36
Energy=-233.232762456 Properties=species:S:1:pos:R:3:forces:R:3
C -6.08683   -0.46349   2.95886   -0.0567604    0.243302   -0.0526312 
N -5.81472   -0.415514  1.54473   -2.17496     -0.544981    1.02595   
C -6.87776   -0.301739  0.576433  -0.210561    -0.229677    0.73539   
C -4.51742   -0.402795  1.13573    1.94733     -0.767691   -1.10101   
C -3.72035    0.758857  1.16695   -0.0454698   -0.4941     -0.251559  
C -2.43884    0.735375  0.663308  -0.12653      0.014977   -0.146047  
C -1.88443   -0.426711  0.0981567  0.131715     0.836602   -0.112405  
C -0.558412  -0.437096 -0.458198   0.870094    -0.181345    0.0353474 
C  0.394096   0.501608 -0.246105  -0.573233    -0.526436   -0.230163  
C  1.7363     0.534611 -0.761343  -0.523938    -0.895271   -0.222189  
C  2.30692   -0.55694  -1.43161   -0.164452    -0.236163    0.147572  
C  3.57543   -0.488594 -1.93321    0.362571    -0.422732   -0.508601  
C  4.3043     0.704237 -1.82985   -0.451552    -0.445818   -0.00760209
N  5.58853    0.803997 -2.41587    0.528577     0.396516    0.480455  
O  5.9636    -0.129467 -3.08602    0.273594    -0.327963   -0.451723  
O  6.26603    1.79498  -2.17139   -0.362375    -0.282981   -0.181043  
C  3.75064    1.79316  -1.17333   -0.154544    -0.367279   -0.340447  
C  2.48725    1.68372  -0.647177   0.0393854    1.36471     0.528966  
C -2.66297   -1.56542   0.018084  -1.14644     -0.376488    0.783562  
C -3.94764   -1.58205   0.5789     0.467506     0.205145   -0.168229  
H -5.65353   -1.34866   3.42101   -0.108471    -0.437522   -0.0229395 
H -7.15509   -0.399949  3.21851    0.475791    -0.0212275  -0.394473  
H -5.55741    0.3649    3.38216    0.141852     0.802967    0.818679  
H -6.62936   -0.926636 -0.23875    0.000804711 -1.0088     -1.05495   
H -7.89638   -0.567477  0.954549   1.04959      0.26526    -0.0637715 
H -6.84924    0.692734  0.182535  -0.524857     1.00977    -0.241079  
H -4.12784    1.70208   1.49487   -0.129078    -0.0817794   0.204264  
H -1.8918     1.66695   0.609888   0.0238364   -0.0959128   0.127155  
H -0.301532  -1.33833  -1.01079   -0.0887991    0.174704   -0.0154204 
H  0.0970017  1.34207   0.335717   0.0519239    0.581401    0.327823  
H  1.76246   -1.48357  -1.5452    -0.0360669    0.109094    0.0605694 
H  3.96377   -1.37582  -2.45083    0.1282       0.646783    0.242074  
H  4.30669    2.69731  -1.19893    0.250911     0.595916    0.295393  
H  2.04128    2.54607  -0.139882   0.220607    -0.281058   -0.195336  
H -2.24818   -2.46767  -0.408522  -0.0644477   -0.00350979 -0.00207927
H -4.47429   -2.54825   0.588527  -0.0217579    0.781578   -0.0495097 
36
Energy=-233.001520849 Properties=species:S:1:pos:R:3:forces:R:3
C -2.89391    3.0945     4.531     0.402974  -0.122816    0.354678  
N -1.60593    2.55498    4.17319  -0.22006    0.535879    1.48469   
C -0.488778   2.48356    5.08424  -0.652366  -0.315407   -0.22621   
C -1.4873     1.95675    2.95725   0.784946  -0.659977   -2.41259   
C -1.97268    0.659905   2.69587   0.445424   0.378553   -0.191347  
C -1.75217    0.0696996  1.47133   0.228864   0.00456509  0.0224601 
C -1.03775    0.7218     0.450752 -0.347869  -0.60911     0.373488  
C -0.780906   0.0846805 -0.81261  -0.397233  -0.500772   -1.13228   
C -1.39274   -1.03087   -1.27589   1.45254    0.633326    1.31684   
C -1.02132   -1.75899   -2.47374  -0.299307  -0.223452   -0.246229  
C -0.424254  -3.02483   -2.56041  -0.0528406  0.420272    0.799579  
C -0.264652  -3.64547   -3.76653   0.140642  -0.624171   -0.373587  
C -0.751511  -3.04045   -4.93345   0.543388  -0.282268    0.879453  
N -0.623175  -3.70323   -6.17772  -0.357893  -0.990339   -0.0500385 
O -0.872061  -3.06434   -7.17322   0.082816   0.213907   -0.506373  
O -0.35131   -4.89775   -6.17376   0.0882233  0.611042    0.0515247 
C -1.34811   -1.79055   -4.86194   0.122624  -0.527665    0.0510488 
C -1.46232   -1.1743    -3.6404   -0.467069   1.02357    -0.76278   
C -0.515744   1.97663    0.699939 -0.466709   0.900898    0.913549  
C -0.77956    2.62114    1.91656  -0.0626063 -0.397999   -0.266869  
H -2.7747     3.92732    5.22171   0.0827547 -0.0978359   0.295441  
H -3.6207     2.37729    4.94334   0.162471  -0.00579289 -0.00561531
H -3.27713    3.52664    3.62983  -0.606654   0.144778   -0.590416  
H -0.681363   3.21397    5.82325  -0.174968   0.614128    1.17844   
H -0.301804   1.49572    5.57453  -0.210386   0.45634    -0.478573  
H  0.376864   2.83682    4.56385   0.844633  -0.222284   -0.37776   
H -2.43752    0.0748004  3.47358  -0.146128   0.19492     0.101673  
H -2.04838   -0.962103   1.33871  -0.122501   0.105337   -0.0618339 
H -0.103321   0.62892   -1.46702   0.0837236 -0.240782    0.0788159 
H -2.07602   -1.49821   -0.60667  -0.427219  -0.532279    0.212733  
H -0.0570771 -3.52594   -1.67607  -0.0912942  0.127163    0.105671  
H  0.206724  -4.63729   -3.76721  -0.2494     0.543308   -0.365379  
H -1.77715   -1.41612   -5.75808  -0.153596   0.520815   -0.473648  
H -1.94522   -0.193078  -3.57806   0.164042  -0.403382   -0.0767424 
H  0.0306116  2.49227   -0.077057  0.0230076  0.020772    0.0552253 
H -0.437364   3.6626     2.0128   -0.146975  -0.693247    0.322955  
36
Energy=-233.006030934 Properties=species:S:1:pos:R:3:forces:R:3
C -1.50126  -4.07384  -3.99122   0.126103   -0.647049    0.371498   
N -1.90995  -4.05788  -2.60874   0.620892   -0.700598   -1.14572    
C -2.32357  -5.23327  -1.88163   0.420708    0.0225056  -0.666819   
C -1.80389  -2.86792  -1.95822  -0.727284    2.1309      1.38568    
C -0.581063 -2.38186  -1.45407  -0.561835    0.0619662   0.114993   
C -0.544715 -1.21059  -0.730688 -0.0702546  -0.220296    0.118321   
C -1.7079   -0.467732 -0.461675  0.908585   -0.040515    0.240942   
C -1.65057   0.731102  0.330743  0.00458933  1.02868     0.0984305  
C -0.530488  1.35192   0.77054  -0.103182   -0.846067    0.810429   
C -0.409482  2.44528   1.72123   0.00306518 -0.0986034  -1.04214    
C  0.760245  2.80114   2.40786   0.0163026  -0.718784   -0.237338   
C  0.833741  3.96867   3.11275   0.371258    0.381226    0.495256   
C -0.251295  4.85606   3.10984   0.661278   -0.599738   -0.152505   
N -0.141264  6.09752   3.78024  -0.723634    0.662361   -0.0276244  
O  0.54443   6.13881   4.77485   0.442077    0.0744155   0.264875   
O -0.790371  7.04287   3.3492    0.260655   -0.426409    0.0853088  
C -1.41291   4.51895   2.43139   0.501718    0.0861477  -0.0302848  
C -1.47118   3.32199   1.76141  -1.40826     0.560689   -0.10924    
C -2.92363  -0.947977 -0.909512 -0.243457   -0.770693   -1.08303    
C -2.97702  -2.10501  -1.69919   0.253938    0.361014    0.298489   
H -0.519317 -3.62852  -4.14069   0.071888    0.404075    0.0642248  
H -2.21775  -3.62762  -4.69844   0.0196373  -0.00208277  0.329439   
H -1.37562  -5.11498  -4.20556  -0.046603   -0.70409    -0.652929   
H -3.35451  -5.35644  -2.07839  -1.46428    -0.775554   -0.302093   
H -1.7785   -6.17547  -2.13917  -0.150751    0.887282    0.132409   
H -2.26473  -5.01576  -0.835606  0.453575   -0.0417843   0.666517   
H  0.324446 -2.96105  -1.54257  -0.0342496  -0.0853756  -0.243952   
H  0.391022 -0.919605 -0.272793 -0.0386362   0.0550281  -0.186894   
H -2.61623   1.20876   0.482113  0.0689134  -0.222165    0.216937   
H  0.3884    0.858264  0.558171  0.681171   -0.177938   -0.0965098  
H  1.62079   2.14736   2.41218  -0.0532627  -0.0783039  -0.160543   
H  1.7787    4.19184   3.62574  -0.651489    0.17989    -0.138699   
H -2.17066   5.26138   2.38723  -0.675776    0.238437    0.00915712 
H -2.38206   3.05839   1.21305   0.391181    0.293364    0.2747     
H -3.8253   -0.384665 -0.715156 -0.0240081  -0.0568829  -0.000733569
H -3.95627  -2.37367  -2.12332   0.699422   -0.215051    0.299436   
36
Energy=-232.574025537 Properties=species:S:1:pos:R:3:forces:R:3
C -5.99215   -3.28576    0.485059   0.0133056  -0.143342   0.225337  
N -5.23301   -2.37917    1.30846   -1.58747    -0.615883   0.502583  
C -5.64708   -2.03109    2.64588   -0.167087   -0.595366  -0.325287  
C -4.04595   -1.91743    0.830847   1.76516     1.50183   -0.821986  
C -2.86234   -2.68139    0.864822  -0.263565    0.546834  -0.137301  
C -1.67057   -2.13445    0.444082   0.320525    0.287941  -0.00309724
C -1.58456   -0.810176  -0.0208042  0.73563     0.902586   1.33674   
C -0.310324  -0.106602  -0.180896   0.75177    -0.701872  -0.806987  
C -0.0540014  1.21749   -0.301324  -0.908654   -0.260198  -0.758448  
C  1.08949    1.91487   -0.865908   0.0413694  -0.437985   1.33297   
C  1.2903     3.29727   -0.743374  -0.772082   -0.276121  -0.0205421 
C  2.48097    3.8681    -1.09245    0.5752      0.567141  -0.107022  
C  3.54142    3.06154   -1.52798   -1.28691     0.34748    0.401281  
N  4.78743    3.66041   -1.83168    1.55636     0.0466053  0.405443  
O  5.03096    3.9027    -2.99061   -0.104601    0.116898  -0.170768  
O  5.57575    3.83223   -0.909808  -0.661228    0.0121801 -0.4636    
C  3.35825    1.69226   -1.64979    0.126226    0.692685   0.129226  
C  2.13891    1.15051   -1.32622    0.56182    -1.21221   -0.385667  
C -2.72442   -0.0292063 -0.0223488 -1.70385    -0.540946  -0.130033  
C -3.95909   -0.583103   0.343631   0.457553   -0.033494  -0.261097  
H -5.99068   -2.98432   -0.560885  -0.156673    0.397627  -0.0542517 
H -7.02948   -3.44102    0.820451   0.514155    0.286334   0.0332546 
H -5.45581   -4.21162    0.513681   0.00147728 -1.28527   -0.121205  
H -6.32238   -1.2243     2.54699   -1.34505     0.992077   0.307514  
H -6.13021   -2.85374    3.22984    0.565054    0.410658  -0.602456  
H -4.80205   -1.62415    3.16093    0.61388    -0.144999   0.524558  
H -2.85034   -3.66569    1.30556   -0.20266    -0.0779327 -0.102081  
H -0.765792  -2.71178    0.578247   0.0661094   0.0159236 -0.178813  
H  0.504801  -0.81764   -0.297392   0.146507    0.136104  -0.0258282 
H -0.880466   1.8678    -0.136371  -0.545503    0.533075   0.246709  
H  0.498492   3.94309   -0.391331  -0.0710019  -0.136037   0.0857621 
H  2.57667    4.95515   -0.969672   0.238279   -0.583622  -0.190847  
H  4.21573    1.11778   -1.89884    0.301179   -0.586607  -0.345709  
H  1.99467    0.0677451 -1.40811    0.196248    0.499118  -0.00624928
H -2.67455    0.988643  -0.382351  -0.138748   -0.0943644  0.0834317 
H -4.84833    0.0515542  0.211552   0.367268   -0.566848   0.404467  
36
Energy=-232.889148018 Properties=species:S:1:pos:R:3:forces:R:3
C -3.16996    5.44772  -1.23934    0.342061   0.176001   0.325837 
N -2.14341    4.80561  -0.457377  -0.589576   1.55926    0.19443  
C -1.32758    5.52629   0.489638  -0.799337   0.0462966 -0.110222 
C -2.04509    3.45054  -0.524858   0.860733  -2.46428   -0.276067 
C -2.92918    2.58804   0.153531   0.561102   0.161165  -0.327479 
C -2.73372    1.22532   0.118019   0.256673  -0.118015   0.0115726
C -1.65678    0.647646 -0.577481   0.0973656  0.735845   1.7345   
C -1.40691   -0.769625 -0.367309  -0.0412627 -1.53742   -0.431901 
C -0.6909    -1.46099   0.550712  -0.761988   1.35275   -1.2321   
C -0.458397  -2.88027   0.574699  -0.50999    0.0133045 -0.622233 
C -0.857856  -3.74537  -0.454082  -0.291794   0.382141  -0.0322121
C -0.594599  -5.08395  -0.38857    0.143099  -0.601448  -0.476862 
C  0.133253  -5.60081   0.692113  -0.677656   0.463302  -0.685498 
N  0.441171  -6.98194   0.730959   0.778331  -0.509171  -0.625225 
O  0.454613  -7.52131   1.81264   -0.0693996 -0.203011   0.387875 
O  0.754627  -7.53091  -0.318421  -0.445752   0.310448   0.39774  
C  0.538413  -4.75599   1.71458   -0.0882733 -0.2711    -0.533908 
C  0.228051  -3.42069   1.63967    0.674576   0.342673   1.13684  
C -0.753096   1.47678  -1.21394   -0.326636   0.829948  -0.428736 
C -0.966011   2.86207  -1.24225   -0.373664  -0.323331   0.0470948
H -2.78224    6.35446  -1.70017    0.0573734  0.322832   0.183498 
H -4.10466    5.67881  -0.704948   0.165863  -0.028527   0.065288 
H -3.36845    4.77973  -2.0518    -0.463043  -0.423988  -0.474811 
H -0.696138   6.14891  -0.0851177  0.815863   1.31749   -0.478045 
H -1.88239    6.1452    1.23817    0.161159  -0.594635  -0.468873 
H -0.670954   4.82697   0.963706   0.1017    -0.45411    0.611545 
H -3.7108     2.98012   0.784861  -0.0749481  0.181345  -0.163399 
H -3.36875    0.600129  0.731054  -0.0389051 -0.127766  -0.177362 
H -1.95736   -1.3147   -1.13116    0.0998868 -0.428762   0.0192808
H -0.207028  -0.877653  1.2982     0.367557   0.218325   0.559464 
H -1.40291   -3.37375  -1.31012    0.0606087  0.0845639  0.0837699
H -0.930179  -5.7077   -1.22776    0.296121   0.0260641  0.626313 
H  1.1601    -5.17976   2.46375    0.198945  -0.07086    0.699106 
H  0.558197  -2.74797   2.43863   -0.0883156 -0.313437  -0.269363 
H  0.0762636  1.04661  -1.75728    0.053872   0.0324992  0.0878021
H -0.279066   3.4589   -1.86103   -0.452348  -0.0863942  0.642343 
36
Energy=-232.543591109 Properties=species:S:1:pos:R:3:forces:R:3
C -5.23367  -2.17663   -3.3489    -0.431629   0.433035   -0.120611 
N -4.79427  -0.811184  -3.21034    0.482056  -0.118511   -0.488355 
C -5.31737   0.297752  -3.97225    0.384682  -0.423784   -0.105036 
C -3.86257  -0.541017  -2.25672    2.38964    0.691522    1.20231  
C -4.18696  -0.403434  -0.892328   0.425166   0.145598   -0.643513 
C -3.21807  -0.0474313  0.0192574  0.676094   0.505213    0.280411 
C -1.88882   0.198317  -0.367952  -0.541029   0.311441   -0.717984 
C -0.80335   0.714036   0.445532   1.13696   -0.21749     2.11615  
C  0.189285 -0.0693727  0.929647  -1.25437   -0.098572   -0.089058 
C  1.17405   0.133736   1.97595    0.581506   0.920015   -1.02346  
C  2.49951  -0.298626   1.82571   -0.428467  -0.456355   -0.169449 
C  3.46575   0.0750342  2.71573    0.826416   0.0709918   0.197366 
C  3.14863   0.947699   3.76581   -0.23165   -0.471645   -0.541319 
N  4.15629   1.4008     4.65013    0.212167  -0.207642    0.940185 
O  5.25917   1.56392    4.18304    0.467844   0.121411   -0.1381   
O  3.8792    1.54777    5.83437   -0.106533   0.0965567  -0.704348 
C  1.84264   1.38668    3.92387    0.499161  -0.270908   -0.165074 
C  0.884693  0.965608   3.03504   -1.0812     0.765428    0.540424 
C -1.55785   0.111241  -1.70663   -0.849159  -0.957652   -1.0597   
C -2.51276  -0.308564  -2.64315    0.0646352 -0.00976664  0.43035  
H -4.62487  -2.87001   -2.77144    0.3703     0.28604    -0.169147 
H -5.30164  -2.52801   -4.39032    0.130177   0.267502    0.201639 
H -6.20085  -2.19989   -2.89095   -1.20963   -0.574246    0.0692471
H -6.35621   0.321278  -3.77996   -1.52446    0.533095    0.325366 
H -4.87841   1.3084    -3.77971   -0.040962  -1.25601     0.074076 
H -5.23195   0.0192067 -5.00184    0.2955     0.28655    -1.09527  
H -5.2085   -0.480047  -0.554958  -0.0374234 -0.212556   -0.118344 
H -3.52076   0.148393   1.03905    0.161609  -0.168505    0.104274 
H -0.816394  1.77176    0.699738  -0.120986  -0.0968919   0.0591789
H  0.174625 -1.08605    0.614512  -0.0494849 -0.780803   -0.457274 
H  2.77939  -0.95566    1.01456   -0.150038   0.0593946  -0.0767651
H  4.48522  -0.293788   2.54087   -0.424591   0.365719    0.398418 
H  1.67294   2.11296    4.67955   -0.403238   0.277448    0.535574 
H -0.145183  1.32107    3.14858    0.416843  -0.0881298  -0.0404519
H -0.538804  0.291773  -2.01818   -0.0563451  0.0512167  -0.038148 
H -2.16185  -0.471255  -3.67339   -0.579558   0.221291    0.486432 
36
Energy=-232.903194172 Properties=species:S:1:pos:R:3:forces:R:3
C -4.74358  -3.20029    -3.20461   -0.406406   0.334081  -0.433169  
N -4.19051  -1.87927    -3.37213   -1.36637   -0.108804  -0.411266  
C -4.65959  -0.911722   -4.33507   -0.0056341 -0.308489   0.62322   
C -3.25799  -1.48133    -2.46521    2.28346    0.859077   1.08784   
C -3.59327  -1.05981    -1.16304    0.410718   0.0883123 -0.432334  
C -2.6177   -0.588263   -0.313103  -0.078204   0.192135  -0.275478  
C -1.27024  -0.500688   -0.705394  -1.07288    0.430843   0.612645  
C -0.308557  0.0612412   0.206784   0.839745   0.0986219  0.777334  
C -0.537666  0.736471    1.35787    0.216801  -0.435726  -2.36809   
C  0.491944  1.32395     2.18217    0.283491   0.334403   0.196614  
C  1.38171   2.34716     1.82481   -0.373545  -0.535228  -0.646438  
C  2.27193   2.85201     2.72926    0.469707   0.647063   0.31785   
C  2.26566   2.38535     4.05099   -0.226743  -0.0449439 -0.741868  
N  3.13207   2.95446     5.01437    0.753019  -0.39683    0.482608  
O  3.46937   4.10158     4.83696    0.13568    0.479894   0.0342307 
O  3.53396   2.25065     5.93305   -0.471146   0.294362  -0.409828  
C  1.38806   1.37671     4.41946    0.227803   0.489386  -0.191066  
C  0.529219  0.862825    3.47962   -0.542406  -0.705455   1.00003   
C -0.925643 -0.868108   -1.99203   -0.5165    -0.930008  -0.585868  
C -1.89084  -1.40781    -2.85359    0.0625326  0.187372   0.466343  
H -5.54348  -3.36998    -3.9231    -0.23554    0.154277   0.129888  
H -5.09642  -3.46126    -2.19464    0.104147   0.339273  -0.180513  
H -3.95415  -3.86069    -3.4985     0.548798  -0.984075   0.11492   
H -5.34305  -1.43451    -4.9485    -1.06492   -0.332315  -0.67562   
H -5.14852   0.00978508 -3.93142    0.443295  -0.619532   0.00617653
H -3.83667  -0.674113   -4.97639    0.630904   0.735818  -0.369205  
H -4.62245  -1.00942    -0.844465  -0.0922915 -0.241054  -0.100757  
H -2.92266  -0.178698    0.640419   0.0559878 -0.267257   0.031172  
H  0.711944 -0.209784   -0.0553196  0.0778726  0.370334   0.0548813 
H -1.55831   0.938134    1.58318   -0.429415   0.212624   0.544221  
H  1.39686   2.74195     0.818879  -0.15791   -0.11468   -0.0333388 
H  2.93944   3.65479     2.38883   -0.192808  -0.430418   0.50539   
H  1.36267   1.12091     5.44963   -0.0309224 -0.487383   0.542801  
H -0.174794  0.075585    3.77033    0.286652   0.31182   -0.0561418 
H  0.107096 -0.81156    -2.30565   -0.0189241  0.0276639 -0.0488963 
H -1.53556  -1.78978    -3.82254   -0.548041   0.35484    0.431705  
36
Energy=-232.722096682 Properties=species:S:1:pos:R:3:forces:R:3
C -1.08846    5.8359    0.952143   0.398506    0.0312529 -0.3167    
N -0.515175   4.87207   0.0466973  0.382076    1.51251   -0.158179  
C  0.408961   5.23025  -1.00235   -0.105581   -0.0460446  0.781995  
C -0.752045   3.55362   0.283411  -0.65605    -2.52952   -0.219017  
C -0.0783894  2.82663   1.28511   -0.399142   -0.0221517 -0.50405   
C -0.296257   1.47427   1.42693   -0.0942551  -0.364141  -0.121841  
C -1.17839    0.772242  0.586562   1.27062    -0.509256  -1.0369    
C -1.17354   -0.690488  0.540586  -0.542778   -1.19484    0.752299  
C -1.35311   -1.55906  -0.482521  -0.236515    2.12194    0.516046  
C -1.6318    -2.97718  -0.535587   1.2148     -0.733684   0.938005  
C -0.590333  -3.88046  -0.792055  -0.0189641   0.47071   -0.301089  
C -0.788963  -5.22819  -0.694311   0.292399   -0.816547   0.0871733 
C -2.03289   -5.72276  -0.27859    0.871283    0.588792  -0.469047  
N -2.21658   -7.11907  -0.135731   0.34097    -0.734042   0.929294  
O -3.27089   -7.58517  -0.499497  -0.312688   -0.12151   -0.187021  
O -1.33299   -7.76042   0.41992   -0.25694     0.393192  -0.538649  
C -3.07065   -4.84064  -0.0173902  0.558506   -0.434843  -0.169008  
C -2.85249   -3.49257  -0.159141  -1.09738     0.71206    0.376665  
C -1.81695    1.45669  -0.429783  -0.318911    1.46166   -0.030383  
C -1.65728    2.84382  -0.55449   -0.0346875  -0.350764   0.343395  
H -1.55347    6.64783   0.395899   0.181126    0.299658  -0.168945  
H -0.399844   6.2533    1.70329    0.0122023  -0.0781107 -0.14314   
H -1.89517    5.32705   1.43793   -0.399924   -0.247613   0.600406  
H  0.0999091  6.18346  -1.3379     0.00098912  1.35738   -0.381735  
H  1.49155    5.26493  -0.723148  -0.63785    -0.196431   0.00180848
H  0.234894   4.5748   -1.83001    0.285906   -0.687913  -0.448179  
H  0.683431   3.29201   1.89034   -0.133657    0.212443   0.0449595 
H  0.310942   0.928776  2.13664   -0.157459   -0.0869112  0.0878285 
H -1.06606   -1.07675   1.55193    0.00736375 -0.430609  -0.0642135 
H -1.41033   -1.12756  -1.45395    0.0154278   0.490354  -0.829087  
H  0.385812  -3.52911  -1.09485   -0.067292    0.16792    0.0731286 
H  0.067403  -5.8828   -0.904184  -0.66221     0.0481293  0.164119  
H -3.96298   -5.25924   0.377404  -0.728679   -0.0134166  0.0380953 
H -3.66573   -2.79203   0.0594562  0.298779   -0.288184  -0.0120365 
H -2.50219    0.931316 -1.07981    0.0608924   0.0571895 -0.0341341 
H -2.27967    3.35104  -1.30705    0.669119   -0.038655   0.398136  
36
Energy=-233.115995022 Properties=species:S:1:pos:R:3:forces:R:3
C -6.91559   1.11624    0.111369  -0.0260045  0.0227953  0.49888   
N -5.81631   1.21034    1.0388    -1.36351    0.301876   0.446393  
C -5.95747   1.6967     2.39039   -0.0425583 -0.463917  -0.45903   
C -4.6167    0.690217   0.663509   2.48671   -0.288651  -0.54031   
C -4.34745  -0.692879   0.680352   0.270551   0.553708  -0.100136  
C -3.08941  -1.15919    0.369934   0.505198  -0.0572455  0.0962639 
C -2.03617  -0.288921   0.0374862  1.05374    0.106135   1.0551    
C -0.626044 -0.679131  -0.0121183 -0.245999  -1.0508    -0.586278  
C  0.451454  0.0851789 -0.309189  -0.890018  -0.627551   0.156255  
C  1.78772  -0.364172  -0.593586  -0.618813  -0.669604   0.460232  
C  2.15138  -1.71844   -0.601517  -0.269157  -0.102163   0.229147  
C  3.42857  -2.10141   -0.897297   0.305127  -0.6441    -0.130702  
C  4.38223  -1.13778   -1.25328   -0.54034   -0.620298   0.501124  
N  5.69634  -1.5326    -1.60134   -0.0362605 -0.901051  -0.379649  
O  6.41349  -0.686981  -2.08273    0.577503   0.368854  -0.0781836 
O  6.00612  -2.71124   -1.47618   -0.138383   0.532788   0.123584  
C  4.03526   0.204948  -1.25386   -0.212401  -0.461104  -0.218197  
C  2.75345   0.563313  -0.916951   0.320477   1.39536   -0.262226  
C -2.26625   1.07339    0.0565621 -1.74618    0.921917  -0.284214  
C -3.55342   1.56756    0.309852   0.3594    -0.323537  -0.173643  
H -7.41046   2.08059    0.0113806 -0.247558   0.155282   0.236219  
H -7.66465   0.341419   0.337611   0.12498    0.0801296  0.0724029 
H -6.46958   0.926536  -0.842983   0.0983727 -0.37301   -0.645752  
H -6.88706   2.1988     2.41269   -1.22036    0.391618   0.322499  
H -5.92489   0.933625   3.20759    0.119241   0.297332  -0.680682  
H -5.2247    2.46284    2.53539    0.811159   0.292638   0.499749  
H -5.08739  -1.39749    1.02569   -0.190978   0.102142  -0.138506  
H -2.88976  -2.21533    0.491026   0.0757738 -0.03489   -0.186838  
H -0.495265 -1.75049    0.124463   0.124091   0.0561613 -0.0659129 
H  0.271221  1.13117   -0.390314   0.271127   0.603433  -0.197433  
H  1.43334  -2.48639   -0.351181  -0.0251173  0.125917  -0.0359692 
H  3.64913  -3.17716   -0.89035    0.250355   0.655446  -0.0683337 
H  4.76644   0.885185  -1.6144     0.357486   0.622706   0.0401808 
H  2.47192   1.62184   -0.929523   0.181003  -0.371664   0.00303578
H -1.46768   1.75407   -0.202394  -0.287076   0.0664449  0.120741  
H -3.70155   2.65214    0.197009  -0.191575  -0.663097   0.370189  
36
Energy=-232.507662428 Properties=species:S:1:pos:R:3:forces:R:3
C -3.20432  -0.14926   -5.55349  -0.0419119  0.62882    0.0557282
N -2.85498   0.808787  -4.53513  -0.44815    0.17372   -0.429573 
C -3.00116   2.23647   -4.69104   0.31923   -0.301471  -0.0176685
C -2.46412   0.341857  -3.31872   1.46243   -0.579015   2.10196  
C -3.376    -0.143788  -2.36041   0.580007   0.15045   -0.136796 
C -2.93454  -0.526897  -1.11348   0.187479  -0.0110831  0.158864 
C -1.57954  -0.442548  -0.747345 -0.70579    1.59242    0.630064 
C -1.20835  -0.583085   0.658703  0.182383  -0.985099   0.888987 
C -0.548404  0.22481    1.52195   0.612463  -0.444759  -1.66709  
C  0.103089 -0.132616   2.77144  -0.893128   0.377519   0.0891535
C  1.15494   0.567266   3.37983  -0.252386   0.108603  -0.918964 
C  1.55379   0.270128   4.65184   0.386876   0.0237651  0.848799 
C  0.871683 -0.709047   5.38719   0.23961    0.333406  -1.13607  
N  1.22929  -0.98647    6.72816   1.10413   -0.479066   0.970538 
O  0.863655 -0.188902   7.55962  -0.167108   0.148871   0.241168 
O  1.93011  -1.96218    6.96829  -0.676899   0.533911  -0.385458 
C -0.173329 -1.40611    4.79952   0.479557   0.386596   0.239983 
C -0.528858 -1.11117    3.50662  -0.846547  -1.05701    0.206166 
C -0.674447  0.0709895 -1.65635  -0.103379   0.0315625 -1.21978  
C -1.0909    0.409862  -2.95129  -0.109954  -0.346696   0.371392 
H -2.52626  -0.0697589 -6.4013    0.0218077  0.246937  -0.384347 
H -4.24492  -0.0991152 -5.91026   0.143096   0.143625   0.131635 
H -3.0103   -1.1107    -5.1249   -0.161771  -0.651862   0.229439 
H -3.94294   2.38259   -5.14756  -1.41654    0.543289  -0.343942 
H -2.93075   2.86597   -3.76912   0.106971  -1.01829   -0.656534 
H -2.28585   2.53453   -5.4289    0.847001   0.796156  -0.366481 
H -4.43757  -0.134559  -2.55074   0.0134879 -0.0894529 -0.241464 
H -3.67151  -0.797986  -0.369619  0.0955002 -0.162562   0.0403466
H -1.52716  -1.56834    0.992175  0.174057  -0.0825679  0.327199 
H -0.297985  1.19196    1.15444   0.279252   0.714415  -0.289154 
H  1.68718   1.34159    2.84586  -0.133189   0.0148487 -0.104795 
H  2.3809    0.856817   5.07326  -0.43887   -0.49434    0.0346231
H -0.711862 -2.07334    5.42571  -0.38508   -0.62904    0.0855415
H -1.36261  -1.65011    3.04371   0.324022   0.236601   0.363223 
H  0.371181  0.136373  -1.39084  -0.0345115  0.0849649  0.011591 
H -0.306882  0.702462  -3.66592  -0.744143   0.0618261  0.271709 
36
Energy=-233.398330537 Properties=species:S:1:pos:R:3:forces:R:3
C -6.82344    0.397286   0.616677     0.166321    -0.060187 -0.220732   
N -6.08644   -0.396128  -0.357413    -2.18583      0.34342   0.332232   
C -6.81019   -1.1858    -1.30612      0.143249    -0.421259 -0.0633827  
C -4.72042   -0.417447  -0.325125     1.3096       0.445031  0.0776625  
C -3.9615     0.719666  -0.663936    -2.46161e-05 -0.144266 -0.163063   
C -2.57665    0.689424  -0.604278    -0.517963     0.519887 -0.554202   
C -1.86331   -0.436775  -0.214373    -0.914401    -0.129651  0.239925   
C -0.444322  -0.461683  -0.104526     1.26014     -0.130958  0.464545   
C  0.381683   0.613938   0.0169067   -0.532108    -0.867059 -0.201128   
C  1.80288    0.572895   0.179376     0.974351     0.110459  0.363579   
C  2.58724   -0.597212   0.289691    -0.0881072    0.329966 -0.201777   
C  3.94802   -0.554991   0.473678     0.330463     0.27375  -0.152023   
C  4.59864    0.683415   0.547925     0.626158    -0.134725  0.0570777  
N  6.04557    0.772154   0.746361    -0.940445     0.207159  0.0766069  
O  6.66677   -0.263024   0.673713     0.319444    -0.142373 -0.0117874  
O  6.51575    1.8694     0.997115    -0.129765    -0.452413 -0.178102   
C  3.87537    1.85449    0.438461    -0.602181     0.643909  0.0204664  
C  2.49694    1.79617    0.288717     0.254428    -0.263013  0.00634047 
C -2.65053   -1.54403    0.153269     0.864893    -0.128073 -0.0223626  
C -4.01124   -1.55465    0.0873291   -0.396629     0.337031  0.0881278  
H -6.8078    -0.0867574  1.60547     -0.335164    -0.193179 -0.151126   
H -7.87318    0.662602   0.333012     1.05562     -0.403728  0.000879752
H -6.2263     1.27753    0.735337    -0.0104638    0.999701  0.210037   
H -6.28189   -2.10683   -1.42904      0.229567    -1.07136   0.0120721  
H -7.84705   -1.4073    -1.03641      0.2971       0.264529  0.168951   
H -6.76986   -0.74908   -2.29779     -0.319709     0.548189 -0.380649   
H -4.47107    1.60224   -1.06429      0.210813    -0.320927  0.343722   
H -2.03102    1.53731   -0.983046     0.0316351    0.220154  0.0790966  
H  0.0144797 -1.45645    0.00459636  -0.328138     0.421036 -0.161166   
H -0.0281738  1.60298    8.28738e-05 -0.232605     0.307768 -0.0692345  
H  2.12801   -1.55529    0.191566    -0.244602    -0.369079  0.0270294  
H  4.5374    -1.4624     0.514607    -0.0723451    0.104421  0.105599   
H  4.38698    2.82049    0.474295    -0.180017    -0.429508  0.0532025  
H  1.92343    2.70498    0.261888     0.000291055  0.209202 -0.108034   
H -2.12874   -2.40148    0.535664     0.0581703   -0.343109  0.0697734  
H -4.56258   -2.39278    0.471759    -0.101744    -0.280745 -0.158157   
36
Energy=-232.806932063 Properties=species:S:1:pos:R:3:forces:R:3
C -4.91179    3.5022    -2.48349  -0.100249  -0.427441  -0.233409 
N -4.65667    2.10635   -2.81223  -0.70565    0.249761  -0.336727 
C -5.37519    1.42556   -3.84816  -0.810362   0.565035  -0.1288   
C -3.75726    1.38673   -2.07689   1.37557   -0.220294   0.952399 
C -2.37687    1.66035   -2.13551  -0.115013  -0.190095  -0.138777 
C -1.47891    0.936563  -1.36606   0.127672   0.305576  -0.735628 
C -1.87195   -0.0808316 -0.506041 -0.832669   0.772263  -0.700811 
C -0.951414  -0.781257   0.323763  1.28908   -0.712786   1.70543  
C  0.240113  -0.329768   0.803774 -2.23158    0.525939  -0.103294 
C  1.08998   -0.905126   1.8205    1.44818   -1.67952    0.471772 
C  0.932945  -1.03909    3.21833  -0.36821    0.107197  -1.04083  
C  1.84009   -1.7145     3.99826   0.628634  -0.574744  -0.0592253
C  2.96171   -2.30512    3.40194   0.142977  -0.0124519  0.327464 
N  3.95711   -3.02897    4.19322  -0.0890688  0.52077   -0.150848 
O  3.5287    -3.79206    5.02804   0.0662254 -0.0613145  0.141894 
O  5.13489   -2.794      3.97986  -0.718874  -0.199879  -0.0662225
C  3.15456   -2.20702    2.03824   0.290333   0.255501  -0.567682 
C  2.24844   -1.49116    1.26858   0.0513055 -0.0120176  0.567287 
C -3.25994   -0.305089  -0.441993  0.71362   -0.634102   0.496479 
C -4.16725    0.3736    -1.19839  -0.0551458  0.589338  -0.19451  
H -5.47555    3.58541   -1.54142  -0.34307   -0.0435828 -0.266378 
H -5.40686    4.10703   -3.28467   0.464676  -0.837664   0.565854 
H -3.94173    3.8926    -2.25528   0.590577   0.753429  -0.0464381
H -5.06241    1.87921   -4.76406   0.436797   0.0596774 -1.21306  
H -5.25759    0.341232  -3.93356   0.216914   0.371828   0.526722 
H -6.42757    1.68189   -3.79777  -0.613126  -0.299687   0.270498 
H -2.00718    2.38941   -2.864    -0.175883  -0.184923   0.446237 
H -0.425742   1.09505   -1.52672   0.173508   0.175954   0.0775567
H -1.3039    -1.75349    0.701226  0.155637   0.389467  -0.130212 
H  0.587525   0.645555   0.530772  0.0638747  0.460813  -0.455753 
H  0.0662415 -0.639965   3.69579  -0.418969   0.284832   0.102059 
H  1.68117   -1.84178    5.06173   0.0424921  0.117059  -0.107835 
H  4.01874   -2.6873     1.57057  -0.307174   0.237092   0.22421  
H  2.42553   -1.36268    0.216099  0.0168502 -0.157985  -0.179625 
H -3.59908   -1.03038    0.274008 -0.204794  -0.273092   0.136849 
H -5.21939    0.227709  -1.03731  -0.205089  -0.219948  -0.156647 
36
Energy=-232.989636079 Properties=species:S:1:pos:R:3:forces:R:3
C -6.64889    1.20253   0.810374   0.123432  -0.171275  -0.123247  
N -6.10938   -0.038776  0.272029  -1.6271     0.431674  -0.141478  
C -6.99114   -1.10726  -0.0881119  0.0304763 -0.50237    0.524018  
C -4.75774   -0.19165   0.140788   1.56418    0.418561  -0.384341  
C -4.02683    0.5402   -0.81521   -0.180935  -0.302351  -0.0481342 
C -2.65247    0.391015 -0.920888  -0.521262   0.198198  -0.528422  
C -1.92287   -0.468313 -0.109448  -1.48964    0.752666   0.211883  
C -0.500187  -0.515362 -0.186576   2.14531   -0.398437   0.634084  
C  0.40607    0.500801 -0.196615  -1.61768   -1.15013    0.631756  
C  1.83338    0.379155 -0.0959212  1.61122   -0.0630358 -0.563833  
C  2.58755   -0.489755  0.724288  -0.543616   0.123168  -0.530103  
C  3.95913   -0.545911  0.669461   0.461766   0.142101  -0.374198  
C  4.65024    0.273933 -0.232029   0.493814  -0.180005   0.101698  
N  6.11054    0.246887 -0.319473  -0.759197   0.331473  -0.0133066 
O  6.67479   -0.620461  0.306695   0.266784  -0.112261   0.0243154 
O  6.653      1.11051  -0.98865   -0.212899  -0.460849   0.25946   
C  3.95619    1.13453  -1.05918   -0.478067   0.583105  -0.332408  
C  2.57332    1.2059   -0.967153   0.300645  -0.125963   0.349793  
C -2.67602   -1.15708   0.859703   1.18651   -0.235517  -0.213467  
C -4.02894   -1.04893   0.977569  -0.481418   0.4917    -0.102639  
H -6.19636    1.44417   1.78459   -0.31473   -0.334391   0.0721945 
H -7.76479    1.2562    0.878812   1.11206   -0.39189   -0.173408  
H -6.27133    1.94883   0.142556  -0.219068   1.09804   -0.426372  
H -7.21585   -1.62628   0.818872  -0.871894  -0.718212   0.910694  
H -7.92917   -0.804894 -0.56305    0.32226    0.267712  -0.0423005 
H -6.50007   -1.86654  -0.68653    0.24757    0.25556   -0.508419  
H -4.56524    1.16156  -1.53834    0.25468   -0.138685   0.427662  
H -2.14795    0.876896 -1.7391     0.132135   0.259839  -0.0181807 
H -0.100218  -1.53832  -0.112128   0.0306955  0.365425  -0.0166144 
H  0.0659245  1.51601  -0.185574  -0.319158   0.380338  -0.286296  
H  2.08843   -1.15917   1.38851   -0.352655  -0.19749    0.316692  
H  4.51696   -1.24774   1.27665   -0.0555861  0.163848   0.0160654 
H  4.49511    1.75808  -1.77818   -0.177065  -0.247814   0.348075  
H  2.03378    1.91601  -1.56734   -0.0219567  0.0476628 -0.229167  
H -2.12764   -1.76692   1.55331    0.0781587 -0.275865   0.220887  
H -4.53785   -1.52297   1.79642   -0.117771  -0.304534   0.00705581
36
Energy=-233.364093173 Properties=species:S:1:pos:R:3:forces:R:3
C -2.47729    1.86538   -5.2354    -0.261708  -0.470673     0.000306573
N -2.96957    0.683985  -4.53951   -0.130515   0.78644     -1.59824    
C -3.86586   -0.211291  -5.20498   -0.0263132 -0.0943371    0.0767964  
C -2.6011     0.46516   -3.24187    0.805588  -0.193483     1.20053    
C -1.27042    0.154699  -2.90028   -0.138868  -0.186446    -0.00124232 
C -0.907308  -0.0421113 -1.57677    0.365758  -0.487361    -0.590217   
C -1.80984    0.0530496 -0.525299  -0.773141   0.464538    -0.734621   
C -1.48906   -0.107902   0.853278   0.932959  -0.0084307    1.42589    
C -0.242812  -0.378489   1.33039   -0.964232  -0.43228     -0.493791   
C  0.170193  -0.581336   2.69005    0.0466916  0.743089     1.46432    
C -0.60774   -1.1646     3.71531    0.254391   0.158978    -0.389055   
C -0.192713  -1.19683    5.02454    0.479425   0.0172198    0.305794   
C  1.04694   -0.644418   5.37178   -0.0238242 -0.23958      0.576983   
N  1.52015   -0.657375   6.75626    0.0692091  0.161801    -0.857227   
O  0.6824    -0.79655    7.6174    -0.0370284 -0.127505     0.23473    
O  2.71496   -0.498244   6.94334   -0.511281  -0.0846168   -0.0442321  
C  1.84573   -0.0694524  4.40334    0.403383   0.265615    -0.632268   
C  1.39718   -0.0125003  3.0913    -0.0948465 -0.367363     0.2048     
C -3.12249    0.400828  -0.895284   0.169948  -0.0392544    0.743186   
C -3.51717    0.581514  -2.18662    0.159187   0.199444    -0.478909   
H -3.32295    2.52053   -5.49598    0.0623114 -0.27765     -0.317106   
H -1.83804    1.68312   -6.13592   -0.531413  -0.0915033    0.651256   
H -1.93598    2.40506   -4.48625    0.710195   0.414667     0.175599   
H -4.27642   -0.869998  -4.47011   -0.57253   -0.311153     0.660398   
H -4.68651    0.26026   -5.75368    0.211739   0.215988     0.0462848  
H -3.32196   -0.88512   -5.85758    0.265019  -0.00897795  -0.678117   
H -0.54118   -0.0211381 -3.69789   -0.281471   0.283912     0.361434   
H  0.0894426 -0.392762  -1.3679     0.223046   0.15666     -0.0629964  
H -2.26645    0.127009   1.59655    0.221256  -0.314702    -0.486482   
H  0.56604   -0.532818   0.645973   0.245461   0.119917    -0.412876   
H -1.53549   -1.63405    3.47585   -0.427249  -0.121716    -0.239571   
H -0.784118  -1.68484    5.78907    0.0211358  0.139543    -0.0649037  
H  2.82307    0.341696   4.67159   -0.448033  -0.116123    -0.0496871  
H  1.98933    0.485918   2.3453     0.187663   0.0384579   -0.0797872  
H -3.82277    0.560429  -0.0966213 -0.32035    0.000546419  0.155082   
H -4.50671    0.940058  -2.40223   -0.291561  -0.193662    -0.0720601  
36
Energy=-232.606180277 Properties=species:S:1:pos:R:3:forces:R:3
C -5.99232    0.354254  -2.97936   -0.116165   -0.744849   0.0608233
N -5.35823   -0.850956  -2.46125   -0.766916    0.308652  -1.1014   
C -5.99841   -2.12776   -2.55972   -0.359004    0.0427504  0.449389 
C -4.12173   -0.757465  -1.88692    1.79224     0.370675   0.163646 
C -2.98293   -0.429823  -2.64821   -0.127405   -0.474722   0.0742521
C -1.73877   -0.316259  -2.04702    0.13465    -0.482378  -0.588801 
C -1.53819   -0.511939  -0.686623  -1.97043     1.2033     0.274411 
C -0.303232  -0.109569  -0.0556046  2.07403    -0.546237   1.56326  
C -0.0128858  0.721782   0.982925  -1.38818    -0.280165  -1.97874  
C  1.22792    1.0264     1.65542    2.06766    -1.23147    0.589124 
C  2.39377    1.6115     1.1123    -0.855357   -0.17048    0.173305 
C  3.58166    1.65818    1.80086    0.321076   -0.0616154  0.751016 
C  3.65534    1.11932    3.09185    0.456153    0.0439054 -0.231593 
N  4.90356    1.12944    3.85538    0.0281614   0.203196  -0.73743  
O  4.83242    1.53617    4.99216    0.034658   -0.19398    0.120919 
O  5.92258    0.769789   3.28956   -0.618257    0.206481   0.24307  
C  2.54039    0.543168   3.66757   -0.484639   -0.104544   0.340367 
C  1.35718    0.471452   2.94592    0.198359    0.401083  -0.223844 
C -2.70055   -0.80123    0.0523631  1.00823     0.288908   0.410459 
C -3.934     -0.939564  -0.509279  -0.456869    0.117798  -0.619942 
H -7.0413     0.384176  -2.6462     0.0759138  -0.22066   -0.366473 
H -5.933      0.522401  -4.08435   -0.00305693 -0.314656   0.707315 
H -5.51487    1.15007   -2.44624    0.377911    0.747645  -0.0679942
H -6.87305   -2.06034   -1.94901   -1.32225    -0.177329   0.290054 
H -6.29423   -2.43778   -3.56633    0.259367    0.196074  -0.0819914
H -5.42872   -2.9164    -2.0809     0.556595    0.0310767 -0.251442 
H -3.07146   -0.355235  -3.73701    0.001945    0.171344   0.518766 
H -0.877097  -0.181577  -2.67906    0.155975    0.336748  -0.104411 
H  0.486359  -0.810157  -0.368147   0.255743    0.628229  -0.0487652
H -0.773065   1.3644     1.37745   -0.830832    0.133412   0.0423684
H  2.35821    2.07098    0.149977  -0.132393    0.0805437 -0.490313 
H  4.45315    2.14746    1.38428   -0.0830522  -0.154519  -0.0302074
H  2.59294    0.142651   4.68394    0.0163041   0.109305  -0.439021 
H  0.503688  -0.0280732  3.36736   -0.110029   -0.0506019  0.148595 
H -2.58844   -0.877842   1.11786   -0.0456052  -0.0929898  0.330598 
H -4.79921   -1.06475    0.115202  -0.144521   -0.319937   0.110634 
36
Energy=-232.384324153 Properties=species:S:1:pos:R:3:forces:R:3
C  1.62388   -4.78226   -0.457491  -0.46055    -0.834443   -0.275339   
N  0.614775  -4.32159   -1.40459    0.396136   -0.0880814   0.82666    
C  0.254615  -5.07335   -2.56776    0.136327   -0.035436    0.197669   
C  0.0563452 -3.09726   -1.16651   -0.812668    1.21992     0.538514   
C -0.78925   -2.87985   -0.0613053 -0.110081   -0.0440769  -0.202055   
C -1.33      -1.62618    0.17989   -0.316933   -0.777012    0.229664   
C -1.07843   -0.527747  -0.632122   0.622428   -0.916502    0.0204611  
C -1.59005    0.769066  -0.34367   -0.400598    2.2085      0.476212   
C -1.90565    1.28485    0.876311   0.22889    -1.05945     1.96579    
C -2.32264    2.5685     1.44909   -0.607569    1.29354    -2.96773    
C -2.74313    3.06425    2.70366    0.649652   -1.02045    -0.60637    
C -3.20562    4.34724    2.86922    0.1444      0.698303   -0.483486   
C -3.26067    5.21101    1.76771   -0.107264    0.00398438  0.532203   
N -3.76175    6.57847    1.90944    0.545443    0.113115    0.0936469  
O -4.88649    6.79295    1.51991    0.100157   -0.012461    0.0527373  
O -2.99769    7.40854    2.37321   -0.472492   -0.5299     -0.152592   
C -2.85388    4.77404    0.522688   0.0653417  -0.0413776  -0.679332   
C -2.42284    3.46448    0.364074  -0.381771    1.25506     0.537272   
C -0.200943  -0.768045  -1.70598   -0.468302    0.917922    0.0750768  
C  0.331691  -1.99097   -1.98297    0.151815   -0.407496    0.294803   
H  1.36799   -5.79823   -0.118986  -0.0870825   0.18922     0.352746   
H  1.87397   -4.13419    0.420156  -0.677388   -0.342858   -1.09734    
H  2.47703   -4.91329   -1.09033    1.23967    -0.0204876  -0.000381639
H -0.37894   -4.45973   -3.17156   -0.190052    0.660131   -0.543171   
H  1.08783   -5.43015   -3.18041    0.148055    0.0346748   0.227607   
H -0.392273  -5.90207   -2.30219    0.0637996  -0.685068    0.242374   
H -1.09129   -3.73215    0.556146   0.29609     0.406141   -0.171957   
H -2.06285   -1.52873    0.963167   0.016704    0.0394332   0.248681   
H -1.62694    1.45924   -1.20056    0.0629182  -0.491224    0.178532   
H -1.80649    0.67664    1.75194    0.288479   -1.34867     0.140013   
H -2.6705     2.44594    3.57017   -0.0141455  -0.429735    0.364455   
H -3.48445    4.72178    3.84616   -0.0362775  -0.166728   -0.106961   
H -2.8763     5.45584   -0.332203  -0.0694523  -0.253379    0.32509    
H -2.16087    3.10288   -0.61378    0.00809822  0.345824   -0.00514511 
H  0.0751528  0.0811641 -2.30292    0.103131    0.189358   -0.299757   
H  1.07012   -2.09417   -2.75646   -0.054908   -0.0702876  -0.328593   
36
Energy=-232.442980549 Properties=species:S:1:pos:R:3:forces:R:3
C -2.76509   5.36681   0.291361   0.0887227   0.700099  -0.631406  
N -2.51788   4.66996  -0.965856   0.340537    0.254802   0.799891  
C -2.7528    5.25111  -2.25324   -0.0180926   0.569306   0.415996  
C -2.10508   3.3698   -0.883995   0.827944   -1.51481    0.2816    
C -0.836743  3.03446  -0.371502  -0.0827548   0.17667   -0.424424  
C -0.441133  1.70926  -0.273505   0.345077    0.572729  -0.160155  
C -1.25059   0.650072 -0.663517  -0.443505    2.00883    0.801636  
C -0.842033 -0.694212 -0.403874  -0.0143826  -2.99276    0.335417  
C -0.660797 -1.37183   0.763161  -1.76437     1.73885   -1.23985   
C -0.515429 -2.79203   1.00322    1.57771    -1.80169   -0.462369  
C -1.44071  -3.85747   1.0755     0.343806    1.11446   -0.298548  
C -1.0459   -5.16441   1.22848    0.71867    -0.510421  -0.0800176 
C  0.318742 -5.4707    1.30846   -0.119041   -0.253863   0.15098   
N  0.786128 -6.8468    1.47813   -0.181244    0.307194   0.356047  
O  0.328963 -7.66701   0.715882  -0.00911041 -0.13809    0.0267945 
O  1.57093  -7.07483   2.38366   -0.350727    0.282743  -0.64411   
C  1.26092  -4.46397   1.23562    0.462701    0.380375   0.272253  
C  0.845614 -3.14512   1.11701   -0.314703   -0.518568   0.0728431 
C -2.52489   1.01553  -1.13625    0.493836   -1.26911    0.0743564 
C -2.93775   2.3075   -1.26409    0.186499    0.607016   0.28386   
H -2.34926   6.38429   0.227489   0.287527   -0.197378   0.252173  
H -2.44812   4.87929   1.24774   -0.0989304   0.106628  -1.32578   
H -3.82617   5.50465   0.266859  -1.03        0.177339   0.803243  
H -1.8674    5.10544  -2.83406    0.656433   -0.424834  -0.740789  
H -3.61172   4.88099  -2.82083   -0.156708   -0.0811718  0.277176  
H -2.80666   6.33007  -2.15998   -0.437473    0.239219   0.187005  
H -0.12723   3.83438  -0.135676  -0.395314   -0.336465   0.07561   
H  0.576378  1.50028   0.0112654  0.112972   -0.0533871  0.304416  
H -0.801633 -1.28335  -1.33298    0.00758388 -0.116432   0.35551   
H -0.771391 -0.860127  1.69719    0.018447    0.665178   0.362697  
H -2.4845   -3.66199   0.971931  -0.462784    0.231843  -0.00626956
H -1.76793  -5.97123   1.24037    0.0463209   0.133644   0.0900218 
H  2.32669  -4.70625   1.27584   -0.435552    0.0804276  0.053896  
H  1.57301  -2.35362   1.11887    0.179842    0.0431504 -0.147018  
H -3.20136   0.214312 -1.36898   -0.26341    -0.200888  -0.160855  
H -3.95371   2.52363  -1.53855   -0.116524    0.0193609 -0.31183   
36
Energy=-232.809821046 Properties=species:S:1:pos:R:3:forces:R:3
C -6.48657   1.95301   -0.13272   -0.347783  -0.244453   0.827239 
N -5.8955    1.15239    0.931885  -0.517789  -0.0411461 -0.284685 
C -6.56236   0.865296   2.16726   -0.714509   0.702188  -0.0918599
C -4.63304   0.658353   0.759701   1.49463   -0.773942  -0.809772 
C -4.35727  -0.326754  -0.20844   -0.158119  -0.0969926  0.476943 
C -3.06695  -0.801623  -0.386888  -0.461922  -0.589058   0.095134 
C -1.98659  -0.34711    0.358391  -1.30881    1.95892   -0.414473 
C -0.64424  -0.685638  -0.0367519  2.44424   -0.746293   0.448699 
C  0.374197  0.0250494 -0.595053  -2.09261   -0.558125   0.176703 
C  1.72051  -0.39132   -0.873288   1.56552   -0.832133   0.712447 
C  2.1232   -1.67178   -1.31464   -0.258962   0.533787   0.0974455
C  3.445    -2.03332   -1.41212    0.557054   0.291993  -0.182259 
C  4.44233  -1.10928   -1.07455    0.318323  -0.574213  -0.0911647
N  5.85975  -1.46583   -1.14545   -0.760878  -0.104985  -0.54762  
O  6.63055  -0.743359  -0.556663   0.19242   -0.0727361  0.0516865
O  6.16547  -2.43316   -1.82272   -0.129095   0.344535   0.419678 
C  4.09791   0.156865  -0.644716  -0.24417    0.62935    0.278994 
C  2.75817   0.495563  -0.517239  -0.0354964 -0.274425  -0.356127 
C -2.28782   0.662922   1.29112    1.1164    -0.394388  -0.352761 
C -3.54666   1.13757    1.50564   -0.713868   0.0332772 -0.287816 
H -7.15573   2.70479    0.313706  -0.107153  -0.425366  -0.116881 
H -7.0143    1.40503   -0.953712   0.33724    0.16691    0.699036 
H -5.66288   2.51705   -0.5186     0.40968    0.283795  -0.749288 
H -7.5812    0.683978   1.8997    -1.01058   -0.587834  -0.0292962
H -6.20036   0.0249471  2.76697    0.329138   0.243648  -0.545355 
H -6.62782   1.75751    2.77997    0.337569   0.379804   0.641052 
H -5.18722  -0.78279   -0.75809    0.405681   0.351863   0.101013 
H -2.91765  -1.63568   -1.05182    0.0839544  0.0243117 -0.367993 
H -0.388229 -1.6634     0.399589   0.223989   0.0164739 -0.542404 
H  0.19336   1.0154    -0.959716  -0.357205   0.550313   0.0675814
H  1.38913  -2.3823    -1.62244   -0.446214  -0.251035  -0.0163555
H  3.73466  -3.00516   -1.79165   -0.0242383  0.0716983  0.141834 
H  4.87743   0.884839  -0.402619  -0.300661  -0.356782  -0.0330715
H  2.48545   1.45958   -0.127517   0.0362528  0.213881  -0.0165602
H -1.45907   1.09004    1.82448    0.202111   0.15115    0.246724 
H -3.70218   1.97521    2.16016   -0.064134  -0.0239902  0.35353  
36
Energy=-231.864882019 Properties=species:S:1:pos:R:3:forces:R:3
C -0.79514    -2.47356   -4.95603   0.120631     0.588707  -0.916887  
N -0.13301    -1.21514   -4.63089  -0.678247    -0.11965    0.400006  
C  0.793821   -0.526911  -5.47953   0.200143    -1.08347   -0.311606  
C -0.403717   -0.675206  -3.40504  -0.838374     0.827676   1.62937   
C -1.67456    -0.150193  -3.09993   0.399816     0.278326  -0.246103  
C -1.94072     0.373529  -1.84409  -0.192143     0.417935  -0.541962  
C -0.994844    0.412789  -0.827732  0.0195454   -2.05616   -1.31656   
C -1.39666     0.761183   0.506388  0.295051     1.04733    2.99404   
C -1.74655     0.0239104  1.59634  -7.37424e-05 -2.07262   -0.817478  
C -1.98804     0.227245   3.02795   0.0206856    3.39862   -0.0664464 
C -2.55994    -0.496539   4.09828   0.578158    -0.0962013 -1.2906    
C -2.77298     0.0647087  5.33399   0.383708     0.715801   0.44514   
C -2.40811     1.39802    5.56116  -0.278643    -0.174152   0.090119  
N -2.62496     2.04302    6.85651  -0.546166    -0.168056  -0.0116094 
O -1.82707     1.77841    7.72605  -0.0381235    0.0881596  0.0130194 
O -3.59931     2.7665     6.97942   0.716663    -0.412408  -0.228909  
C -1.83925     2.14369    4.5478    0.213246     0.502576  -0.358008  
C -1.6632      1.57386    3.29472  -0.193992     0.123057   1.31005   
C  0.252699   -0.152637  -1.15149  -0.396787     0.42427    1.20302   
C  0.553673   -0.657157  -2.38065  -0.361915    -0.215608  -0.633393  
H -1.54468    -2.30594   -5.74493  -0.347058    -0.103481   0.275646  
H -1.23798    -3.07804   -4.12458   0.622634     1.07171   -0.507734  
H -0.00631776 -3.01103   -5.44017   0.35845     -1.12876   -0.207409  
H  0.774016   -1.06754   -6.40139  -0.112531    -0.112864  -1.02946   
H  0.604406    0.530485  -5.68672  -0.32643     -0.173855   0.384806  
H  1.81524    -0.661672  -5.14146   0.488715     0.327904   0.454979  
H -2.42583    -0.0745664 -3.89288   0.272996    -0.223654   0.408679  
H -2.88328     0.870826  -1.68797  -0.310229    -0.163573   0.131819  
H -1.19949     1.83156    0.671882 -0.361475    -0.111607   0.00435091
H -1.8694     -1.03572    1.50371   0.00943341  -0.852426  -1.16927   
H -2.8064     -1.52679    3.97066  -0.189622    -0.488835  -0.198723  
H -3.17432    -0.518044   6.1536   -0.0486265    0.0286622 -0.193435  
H -1.53434     3.17767    4.73247  -0.190861    -0.369668  -0.0659204 
H -1.27509     2.168      2.48728   0.109118     0.145207   0.260317  
H  0.976919   -0.209065  -0.360255  0.305745    -0.013988   0.192313  
H  1.48788    -1.16278   -2.54133   0.296558     0.155084  -0.0861542 
36
Energy=-232.176379232 Properties=species:S:1:pos:R:3:forces:R:3
C -6.29993  -1.87376   -1.99732  -0.104124  -0.269804    -1.04692  
N -4.92589  -2.02511   -2.46222  -0.2419     0.850069    -0.216834 
C -4.52867  -2.82382   -3.58327  -0.794074  -0.563919     0.399985 
C -3.95638  -1.35483   -1.77062   1.05785    1.31095      0.823306 
C -3.88098   0.0514661 -1.79112   0.333572  -0.309042    -0.249361 
C -2.90547   0.718257  -1.06584   0.208897   0.533982    -0.16533  
C -1.96161   0.0593799 -0.288533 -0.808514  -2.06332      0.857443 
C -1.0508    0.561347   0.728051  1.85176    2.18766     -0.43248  
C  0.293537  0.345247   0.721902 -1.20747    0.341657    -1.84561  
C  1.39824   1.11233    1.2703    0.417785   0.528739     2.60165  
C  2.28122   2.08862    0.756761 -1.03525   -0.731185    -0.118652 
C  3.21287   2.72273    1.54245   0.271416  -0.0718952    0.780838 
C  3.29838   2.40899    2.90506   0.227292   0.391956    -0.170889 
N  4.284     3.06137    3.76756  -0.553348  -0.0518917    0.154854 
O  5.43982   3.00967    3.4152   -0.0249214  0.155257    -0.0714349
O  3.87389   3.58019    4.79252   0.200318  -0.348252    -0.543002 
C  2.4519    1.4664     3.45416  -0.220252  -0.37444      0.395162 
C  1.54023   0.808519   2.64056   0.561244   0.534853     0.0204353
C -2.08621  -1.34222   -0.259074  0.402132   0.220386     0.076576 
C -3.01958  -2.02964   -0.974791 -0.599234  -0.0151174   -0.324517 
H -6.97635  -1.89724   -2.86574   0.0330723  0.427491     0.150409 
H -6.55021  -1.00607   -1.33606   0.764558  -0.704626    -0.761909 
H -6.47384  -2.80108   -1.49201  -0.709444  -0.524877     0.960969 
H -5.418    -3.33501   -3.88372  -0.727351  -0.316468    -0.647909 
H -4.11159  -2.30265   -4.45005   0.0414134  0.319079     0.282292 
H -3.87212  -3.634     -3.28607   0.631706  -0.0130939    0.152066 
H -4.54311   0.612331  -2.45888   0.195456  -0.231277     0.448268 
H -2.80732   1.78233   -1.2008   -0.151311   0.284889     0.186053 
H -1.41425   1.42004    1.31329   0.136126  -0.325046    -0.208519 
H  0.704678 -0.426331   0.10375  -0.201885  -0.575602    -0.6354   
H  2.21052   2.38257   -0.266486 -0.11993    0.0290058   -0.509981 
H  3.85283   3.49776    1.13969  -0.0355103 -0.184612    -0.0332092
H  2.50439   1.23818    4.5225    0.0336174  0.0856307   -0.424353 
H  0.919875  0.0327339  3.05154  -0.115914  -0.000648402  0.179359 
H -1.42097  -1.87219    0.396914  0.146574  -0.259921     0.111722 
H -3.12962  -3.0896    -0.838462  0.135642  -0.266556    -0.175074 
36
Energy=-233.160226603 Properties=species:S:1:pos:R:3:forces:R:3
C  0.814059  -1.04541    5.28236  -0.498236   0.924874  -0.325041  
N  0.768113  -1.85153    4.09669   0.885645  -1.97635    1.2463    
C  1.89002   -2.77749    4.02088  -0.840685  -0.6586    -0.734749  
C  0.114841  -1.43977    2.9367   -0.340121   0.477045  -0.182093  
C  0.432721  -0.232416   2.2833    0.413681  -1.02858    0.431137  
C -0.193444   0.143568   1.13828  -0.455378  -0.0310787  0.166883  
C -1.27043   -0.584544   0.61564   0.73971    0.535883  -0.0330397 
C -1.9325    -0.132346  -0.566654 -1.01188    0.144758  -0.970696  
C -1.65139    0.953797  -1.33151   0.181339  -0.268977   0.802263  
C -2.33266    1.40811   -2.51723  -0.132336  -0.270715  -0.168072  
C -3.46032    0.791547  -3.06787  -0.431771  -0.33574    0.0868921 
C -4.04271    1.23937   -4.23548  -0.36729    0.343207   0.0328919 
C -3.51458    2.36838   -4.86995   0.330723  -0.495832   0.437182  
N -4.05429    2.77574   -6.10799  -0.697463  -0.329162  -0.343839  
O -5.05984    2.19241   -6.49499   0.22621    0.263127  -0.00760289
O -3.49341    3.64828   -6.7342    0.147037   0.277112  -0.0808336 
C -2.39332    3.00769   -4.33468  -0.65402    0.229917  -1.10623   
C -1.8369     2.51842   -3.20661   0.525851  -0.166908   0.830633  
C -1.64233   -1.73556    1.29592   0.389644   0.222636   0.455542  
C -0.976594  -2.1574     2.43862  -0.257137   0.448107  -0.258576  
H -0.189028  -0.950644   5.68258  -0.319967  -0.260316   0.458733  
H  1.0374    -0.0762814  4.90272   0.64392    1.51552    0.456029  
H  1.52187   -1.34553    6.07205  -0.40559   -0.0807875 -0.728196  
H  2.39115   -2.97969    4.96333  -0.352547   0.313481   0.116358  
H  1.49497   -3.72847    3.65956   0.139032  -0.280253  -0.128121  
H  2.63177   -2.44514    3.3145    0.517865   0.256516  -0.417185  
H  1.27524    0.332165   2.61615   0.294613   0.323089   0.332804  
H  0.0990339  1.07247    0.719847  0.185431   0.510462  -0.485031  
H -2.79391   -0.729989  -0.864978  0.182532  -0.0860637  0.0527298 
H -0.826434   1.56583   -0.97649  -0.079757   0.090727  -0.408788  
H -3.88576   -0.0478777 -2.53873  -0.0965112 -0.0690764 -0.15533   
H -4.95897    0.829527  -4.6763    0.541084  -0.124795   0.350732  
H -2.01328    3.86249   -4.87127   0.15023    0.0642123  0.0964556 
H -0.968818   2.97221   -2.79816   0.610159   0.487205   0.198911  
H -2.50844   -2.24883    0.96565  -0.560981  -0.521743  -0.208987  
H -1.4433    -2.95413    2.98304   0.396965  -0.442902   0.189938  
36
Energy=-232.242107101 Properties=species:S:1:pos:R:3:forces:R:3
C -5.07395    4.2955    0.527317   0.362858   -0.0561235  0.988438  
N -5.13501    2.88742   0.804683  -0.73839    -0.86683   -0.470232  
C -6.16239    2.45465   1.74314   -0.211772    0.633631  -0.822519  
C -4.00757    2.08759   0.628593   0.86459    -0.257205  -0.373772  
C -2.80203    2.32553   1.31833   -1.35939     0.0179975  0.134873  
C -1.71923    1.52168   1.15736   -0.77953     0.57526   -0.448937  
C -1.70261    0.491352  0.207961   1.59046     0.839606   2.97848   
C -0.3748    -0.159151  0.417297  -0.728324   -1.90238   -2.99253   
C -0.0824049 -1.03326  -0.579786   0.269879    0.863993   0.495408  
C  1.15095   -1.76262  -0.759522   0.492229   -0.685976  -0.145329  
C  2.44889   -1.32945  -0.471977  -0.268182    0.496665   0.411597  
C  3.55241   -2.12784  -0.690731   0.316317   -0.731707   0.254521  
C  3.36762   -3.42541  -1.1789    -0.755361    1.15081    0.158897  
N  4.51244   -4.19392  -1.4777     0.762294   -1.14773   -0.921951  
O  4.78473   -4.33897  -2.66343   -0.225551    0.178368   0.633192  
O  5.13495   -4.70384  -0.571864   0.00631592  0.257428   0.127026  
C  2.0796    -3.88495  -1.46577    1.56921    -0.651161  -0.300212  
C  1.0303    -3.06022  -1.26499   -0.7465      0.582772   0.00980322
C -2.86036    0.297789 -0.532371   0.687322    0.0981922  0.214068  
C -3.99078    1.08028  -0.340608   0.796235    0.151158  -0.033429  
H -4.06884    4.66338   0.699841   0.402603    0.162097  -0.426141  
H -5.63491    4.66945   1.35115   -0.762566    1.28217    0.328737  
H -5.46552    4.66769  -0.433322   0.102897   -0.589212   0.19674   
H -5.97571    2.70214   2.78435    0.405603    0.135166   0.344307  
H -7.0705     2.98297   1.44786   -0.208022   -0.109136   0.0690524 
H -6.36752    1.39917   1.68389    0.212936   -0.403228  -0.206961  
H -2.77988    3.06822   2.08467   -0.0548422   0.543814   0.222935  
H -0.84983    1.78028   1.70576    0.609662   -0.0805715  0.410123  
H  0.361219  -0.065217  1.21583   -0.881846    0.580645  -0.117466  
H -0.859868  -1.15305  -1.3297     0.400364   -0.317925  -0.0125567 
H  2.57      -0.343757 -0.0484689  0.133168    0.0885662 -0.0666582 
H  4.58243   -1.85915  -0.428639  -0.60574     0.284276  -0.15752   
H  1.99184   -4.88589  -1.85753   -0.234864   -0.0387969 -0.0234901 
H  0.0462587 -3.37941  -1.50185   -0.6384     -0.414008  -0.151273  
H -2.83553   -0.417321 -1.31383   -0.253467   -0.612713  -0.547572  
H -4.7659     0.967292 -1.07232   -0.532189   -0.0579051  0.240357  
36
Energy=-232.735631768 Properties=species:S:1:pos:R:3:forces:R:3
C -6.43084   -2.13673   0.184131  -0.631434   0.587606   0.71655   
N -5.51405   -1.94576   1.27553    1.49661   -0.938787   0.350952  
C -6.07858   -1.69792   2.59642   -0.153305   0.658887  -0.910531  
C -4.2235    -1.50503   0.988996   0.661201   0.169773  -0.255739  
C -3.97617   -0.303109  0.296244  -0.549282  -0.513176   0.903731  
C -2.71254    0.12799   0.0474028  0.184413  -0.448133  -0.260967  
C -1.59351   -0.657027  0.355146  -0.552211   0.697979  -0.297403  
C -0.279792  -0.181674  0.0563845  1.8489     0.268068  -0.54114   
C  0.0778779  0.949289 -0.604467  -1.43389    1.41568    0.558101  
C  1.35356    1.63614  -0.816294   0.550067  -1.57444   -0.331004  
C  1.72769    2.98067  -0.901305  -0.904691   0.131929   0.25635   
C  3.00097    3.36446  -1.26801    0.66656   -0.0873848  0.397135  
C  3.96067    2.38028  -1.52593   -0.948435  -0.141569  -0.111821  
N  5.23498    2.76628  -1.99195    0.770354   0.857946   0.272964  
O  5.74364    3.74416  -1.45701   -0.18951   -0.257573  -0.222394  
O  5.74853    2.14438  -2.89615   -0.0372016 -0.308807   0.00297793
C  3.61397    1.02946  -1.43918    1.28664    0.607617  -0.515292  
C  2.34873    0.698288 -1.10597   -0.143764  -0.256379   0.265672  
C -1.8304    -1.87914   0.968543  -0.57664    0.13897   -0.153881  
C -3.11491   -2.30752   1.27422    0.451548   0.266969  -0.417428  
H -7.06625   -1.26023   0.126224  -0.350839   0.596587  -0.653851  
H -7.05662   -2.88655   0.607664  -0.899046  -1.11497   -0.356436  
H -6.07224   -2.42483  -0.81741    0.397036   0.227828   0.903413  
H -5.38595   -1.65597   3.43232    0.45949   -0.209029  -0.460761  
H -6.55074   -0.716684  2.52423   -0.348375   0.380916   0.401298  
H -6.84835   -2.41119   2.83792   -0.242048  -0.474845  -0.0524744 
H -4.79242    0.350673  0.0824937 -0.468441   0.133244  -0.2483    
H -2.61776    1.03668  -0.489991   0.256701   0.673557  -0.195274  
H  0.529314  -0.844411  0.363508  -0.0977651  0.0909534  0.279358  
H -0.750552   1.56039  -0.952942  -0.10965    0.146262   0.0878032 
H  0.98919    3.72709  -0.650111  -0.0211867  0.163756  -0.0904029 
H  3.36092    4.39966  -1.29306   -0.535881  -0.393373  -0.0479556 
H  4.38453    0.309751 -1.66566   -0.0607263 -0.18374   -0.00519298
H  2.05697   -0.321103 -1.06088    0.0506427 -0.711312  -0.0221945 
H -1.00379   -2.52263   1.12768    0.55012   -0.523241   0.258612  
H -3.20407   -3.3292    1.586     -0.37596   -0.0777723  0.495526  
36
Energy=-232.34398057 Properties=species:S:1:pos:R:3:forces:R:3
C  4.03818   2.34216    0.532395   -0.0690429 -0.265308   -0.883643  
N  3.60354   0.973869   0.57878     0.219969  -0.544591    0.531756  
C  4.6274   -0.0254286  0.303697   -0.193945   0.240554    0.968604  
C  2.26374   0.654844   0.366555   -0.979072   0.166604   -0.0173284 
C  1.59214   0.98626   -0.82709     1.16509   -0.394704    0.542121  
C  0.293482  0.64526   -1.03141     0.452885   0.314182    0.615682  
C -0.480521  0.0581997 -0.0217166   0.462747  -0.421284   -2.98414   
C -1.77487  -0.295342  -0.663695   -1.46378   -0.279762    2.89588   
C -2.82763  -0.176586   0.185605    0.534549   0.0746805  -0.747416  
C -4.21394  -0.448567  -0.105684   -0.694058  -0.0856544   0.00668207
C -4.81426  -0.445364  -1.36845     0.489534  -0.0671915  -0.332221  
C -6.15717  -0.709436  -1.54127    -0.537118  -0.44441     0.124781  
C -6.93716  -1.02859   -0.425075    1.25256    0.510912   -0.211291  
N -8.3237   -1.21544   -0.606516   -1.54459    0.332345    0.149135  
O -9.00104  -0.210713  -0.787872    0.538912  -0.520063   -0.0619208 
O -8.77902  -2.33586   -0.533115    0.141314  -0.0744832   0.00982238
C -6.35874  -1.04708    0.846745   -1.5933    -0.309032   -0.583769  
C -5.04761  -0.753391   0.974095    0.984053   0.313451    0.146962  
C  0.151552 -0.202137   1.18603    -0.464078   0.275373   -0.515329  
C  1.49217   0.0951536  1.38917    -0.548783   0.477328   -0.335044  
H  3.4025    2.90997   -0.137573   -0.442958   0.425074    0.167832  
H  4.94959   2.22742   -0.00553952  1.30875    0.805439   -0.14496   
H  4.19066   2.88581    1.4789     -0.242397  -0.548192   -0.124225  
H  5.34786   0.252633  -0.460394   -0.0515289  0.289203   -0.34693   
H  5.18365  -0.157273   1.23331     0.316757  -0.207871    0.100708  
H  4.21155  -0.982059   0.0361972  -0.414995  -0.193382   -0.0885595 
H  2.1502    1.39134   -1.64186     0.33697    0.389748   -0.271096  
H -0.136931  0.944292  -1.95272    -0.467666  -0.063416   -0.650486  
H -1.98798  -0.70407   -1.65148     0.918084   0.409575    0.270003  
H -2.57713   0.175047   1.18299    -0.392258  -0.136373   -0.0532886 
H -4.18764  -0.246621  -2.22488    -0.108483   0.0889624  -0.122103  
H -6.663    -0.776921  -2.51154     0.547436   0.303923    0.304224  
H -7.0064   -1.28067    1.67681     0.147082  -0.00929356  0.195447  
H -4.59443  -0.735027   1.93358     0.169626  -0.0779319   0.75453   
H -0.43985  -0.563549   1.98747    -0.29294   -0.478637    0.649019  
H  1.83932   0.0168039  2.40028     0.514678  -0.295773    0.0405632 
36
Energy=-232.442392771 Properties=species:S:1:pos:R:3:forces:R:3
C  0.983008  4.56994  -3.04928    0.363445    -0.409538    0.614577 
N -0.241233  3.82242  -3.03077   -1.51182      0.679497   -1.65282  
C -1.39288   4.57668  -3.50891    0.649238    -0.0297171  -0.461216 
C -0.454996  2.76023  -2.15445    0.399061    -0.457368    0.651752 
C -0.33544   2.90249  -0.757615  -0.631807     0.621079   -1.08     
C -0.573064  1.86537   0.0864416  0.519532     0.251263   -0.775349 
C -0.827259  0.572499 -0.39009    0.836644     1.4349      2.29535  
C -0.90876  -0.259019  0.839409  -1.3432      -2.74908    -1.39305  
C -1.78186  -1.29535   0.753136  -0.213014     0.779676   -0.264455 
C -2.07318  -2.37335   1.66852    0.441231    -0.348721    1.03351  
C -2.1073   -2.21468   3.05727    0.0324375    0.386677    0.200517 
C -2.25368  -3.2866    3.91318   -0.366622    -0.481356    0.21757  
C -2.41189  -4.56876   3.37727    0.34619      0.974696   -0.310147 
N -2.48005  -5.66733   4.25966    0.468545    -0.750474    0.744567 
O -1.63212  -5.72817   5.14197   -0.46877      0.239389   -0.315288 
O -3.33649  -6.5061    4.08349   -0.129864    -0.0735396  -0.184823 
C -2.39016  -4.75247   1.99227   -0.289273    -0.978978    1.24938  
C -2.21475  -3.67982   1.19215   -0.0151904    0.986706   -0.827837 
C -0.870581  0.405543 -1.76711    0.034448    -0.064607    0.78504  
C -0.680014  1.46849  -2.63931    0.212456    -0.0936675   0.594122 
H  1.72084   4.00655  -3.60924    0.274534     0.0331559  -0.601045 
H  1.31889   4.51181  -2.04081    0.868413     0.688257    1.06487  
H  0.938217  5.61274  -3.40319   -0.28786     -0.667302    0.211833 
H -1.86602   5.22394  -2.77583   -0.0394774    0.0812032   0.520168 
H -1.00831   5.22069  -4.30159   -0.203193    -0.00675469 -0.099307 
H -2.15519   3.95068  -3.94093   -0.23131     -0.472675   -0.0433342
H -0.189613  3.87617  -0.345225   0.269093     0.506871    0.0926223
H -0.448376  2.05699   1.12144   -0.0953289   -0.0328348   0.750129 
H -0.295251 -0.210942  1.73913    0.057237     0.57101    -0.696047 
H -2.42366  -1.28483  -0.123879   0.208016    -0.319301   -0.161448 
H -2.0344   -1.2128    3.45292    0.0413248    0.0082461   0.121421 
H -2.34505  -3.21069   5.003      0.260662     0.294507   -0.537487 
H -2.49761  -5.76243   1.62968    0.00400862   0.0150861  -0.218906 
H -2.1679   -3.80035   0.138775  -7.83068e-05 -0.244067   -0.755513 
H -0.973631 -0.579254 -2.14425   -0.141155    -0.703674   -0.413195 
H -0.561717  1.20865  -3.6725    -0.318548     0.33144    -0.356168 
36
Energy=-232.404408116 Properties=species:S:1:pos:R:3:forces:R:3
C -6.10268    0.973407   2.97555   -0.00884808  0.112787   0.244903 
N -4.89236    1.72385    2.78233   -0.871075    0.883103   0.499467 
C -5.07382    3.16684    2.86411    1.09717    -0.110408   0.0534533
C -3.86721    1.18646    2.00635    0.460339   -0.420075  -0.488432 
C -4.07786    0.742669   0.685606  -0.252438    1.17901    0.82191  
C -3.06358    0.245907  -0.0687119 -0.299804   -0.175156   0.800375 
C -1.78564    0.0334855  0.465095  -1.67742    -0.753035  -1.64654  
C -1.02592   -0.652884  -0.605303   2.99932     0.407618   0.871711 
C  0.232991  -0.191785  -0.82038   -0.813493    0.44552    0.152558 
C  1.28272   -0.700329  -1.66942    0.188656   -0.808985  -0.669309 
C  1.04242   -1.41231   -2.84854   -0.401999    0.0295841 -0.126276 
C  2.06316   -1.98435   -3.57922    0.682464    0.0761281 -0.40771  
C  3.38389   -1.81596   -3.15091   -1.23863    -0.0323438  0.855393 
N  4.41534   -2.48969   -3.83837    1.26384     0.111182  -1.29019  
O  5.07435   -1.81392   -4.61952   -0.228274   -0.288123   0.444662 
O  4.58573   -3.67552   -3.65716   -0.252395    0.163758   0.177545 
C  3.65088   -1.10108   -1.98039    0.923743   -0.823986  -1.16166  
C  2.62002   -0.583302  -1.27984   -0.992183    0.690133   0.618198 
C -1.58785    0.395842   1.79005   -0.00824329 -0.300039  -0.748641 
C -2.60329    0.952113   2.5558    -0.0574939  -0.362145  -0.494853 
H -6.7552     1.60379    3.56899   -0.418355    0.0249714 -0.207538 
H -5.7869     0.213663   3.65104   -0.184318   -1.39013    0.353271 
H -6.6461     0.5514     2.11457    0.315331    0.258074   0.0337494
H -5.97075    3.49387    3.38256   -0.0428057  -0.458127   0.0150832
H -4.22222    3.56428    3.4189     0.126938    0.204284   0.0359421
H -5.06777    3.62432    1.88927   -0.0748988   0.346651  -0.647831 
H -5.02081    0.925967   0.220185  -0.563332   -0.0349884 -0.0561457
H -3.31287   -0.0758501 -1.04739    0.0758092  -0.179217  -0.760457 
H -1.31305   -1.55728   -1.14179   -0.507508    0.394063   0.533838 
H  0.471964   0.743966  -0.321944   0.263027   -0.217203   0.239475 
H  0.0219342 -1.49012   -3.19229   -0.00490127 -0.105044  -0.096868 
H  1.93487   -2.50068   -4.53774   -0.33798     0.152539   0.569688 
H  4.68391   -1.01536   -1.68282   -0.0181483   0.134813   0.218405 
H  2.79832   -0.0602228 -0.373804   0.295272    0.388833   0.624575 
H -0.655074   0.161065   2.23444    0.70253    -0.0699299  0.41787  
H -2.40306    1.03669    3.60544   -0.139903    0.525884   0.220368 
36
Energy=-232.219425003 Properties=species:S:1:pos:R:3:forces:R:3
C -4.54037   3.6474   -2.96583     -0.0735205 -0.778367   -0.504674 
N -3.16028   3.29294  -3.14868      0.483819   1.27331    -0.0349558
C -2.62879   3.55739  -4.47904      0.81665   -0.514827    0.852045 
C -2.56685   2.34286  -2.31978      0.19634   -0.417117    0.693894 
C -3.0528    1.02394  -2.21998      0.186802   1.06773    -0.858901 
C -2.44824   0.100563 -1.42852     -0.231085   0.833824    0.0715613
C -1.38869   0.441735 -0.577548    -0.819822  -2.25866    -1.8968   
C -0.907421 -0.841824 -0.000662842  1.9613     1.36949     2.68978  
C -0.471923 -0.708509  1.27852      0.181929   0.623173   -0.744285 
C  0.175857 -1.63667   2.17645      0.0452629 -1.40927     0.149196 
C  1.20872  -2.49342   1.78385      0.0810834  0.188908   -0.422765 
C  1.70675  -3.47095   2.62017      0.426146  -0.171168    0.806983 
C  1.19124  -3.58603   3.91522     -0.745702   0.573655   -1.21258  
N  1.62574  -4.65077   4.73246      1.23526   -0.634289    1.20793  
O  2.5871   -4.4201    5.45616     -0.50146   -0.0894782  -0.323235 
O  1.06679  -5.72391   4.66928     -0.139011   0.28117    -0.158151 
C  0.164687 -2.73584   4.3345       0.883369  -1.30443     0.698564 
C -0.313691 -1.81286   3.4738      -0.325881   1.05176    -0.766834 
C -0.952203  1.75865  -0.611293    -0.274975  -0.661046    0.238837 
C -1.52889   2.69918  -1.45376     -0.343654  -0.544863    0.4657   
H -5.10192   2.78267  -2.63079     -0.260912  -0.100799    0.583996 
H -4.83232   3.77187  -3.98195     -1.08227    0.740972   -0.738211 
H -4.79063   4.53322  -2.35972      0.519052  -0.296043   -0.0917616
H -2.61858   4.59755  -4.79238     -0.227092   0.264472    0.393065 
H -1.59295   3.21385  -4.48082      0.0469087  0.0142078  -0.0476449
H -3.15967   2.9906   -5.22506     -0.380458  -0.369104   -0.525379 
H -3.82701   0.704145 -2.88158     -0.530809   0.00521374 -0.23764  
H -2.88688  -0.864042 -1.4036      -0.0126276 -0.79781     0.0400767
H -0.774031 -1.82015  -0.462496    -0.57118    0.716541   -0.387355 
H -0.560479  0.292236  1.69306     -0.18355   -0.0965472   0.193361 
H  1.62988  -2.35835   0.798964     0.0330216 -0.121662   -0.0667847
H  2.55209  -4.12757   2.38333     -0.488698   0.364689   -0.300466 
H -0.211117 -2.87706   5.33543     -0.191196   0.175601    0.0142764
H -1.11147  -1.17523   3.76241     -0.569071   0.412232    0.364248 
H -0.212697  2.05405   0.0876716    0.711247   0.322447    0.360843 
H -1.24047   3.71735  -1.28307      0.144784   0.286085   -0.505943 
36
Energy=-232.758890397 Properties=species:S:1:pos:R:3:forces:R:3
C -0.978461   5.6726    1.08609    0.731099    -0.628891    0.0109115
N -1.61616    4.62131   1.82668   -1.45594     -0.0784731   0.592726 
C -1.74024    4.84068   3.26237    0.445194     0.642365   -0.543197 
C -1.65344    3.31375   1.34628   -0.0644705   -0.492638   -0.712439 
C -0.482196   2.58547   1.05734   -0.631099     0.725153    0.844639 
C -0.532726   1.3023    0.615253  -0.344235    -0.0074401  -0.56233  
C -1.74842    0.678269  0.305637   0.831993     0.15161     0.478075 
C -1.75977   -0.690951 -0.112111  -0.206752    -1.9433     -1.02836  
C -0.768716  -1.35957  -0.755925   1.60369      1.08386    -0.226693 
C -0.536851  -2.70915  -1.27201   -1.99711     -0.253055    0.319996 
C  0.10844   -3.11934  -2.44261    0.490059     0.692663    0.0181552
C  0.0104793 -4.41041  -2.91859    0.393199    -0.605308    0.324557 
C -0.724685  -5.35063  -2.18944   -0.158213     0.901167    0.0422577
N -0.903938  -6.6457   -2.71921    0.632764    -0.678367   -0.611109 
O  0.0244492 -7.1085   -3.37118   -0.316817     0.140434    0.154133 
O -1.95386   -7.22077  -2.53205   -0.152005     0.00672468  0.249996 
C -1.37165   -4.96764  -1.01164   -0.0180577   -1.31475    -0.690597 
C -1.27404   -3.68676  -0.597716  -0.0481934    0.42494     0.361506 
C -2.90596    1.41502   0.513614   0.416818     0.365955    0.141916 
C -2.86936    2.70947   1.0136     0.258798    -0.406781   -0.48161  
H -0.639611   5.30084   0.125714  -0.381074    -0.0175422  -0.371049 
H -0.0834271  5.80174   1.64774    1.28491      1.2375      0.249834 
H -1.52337    6.623     0.965741  -0.141627    -0.590404    0.202658 
H -1.31783    4.07287   3.90445    0.124056    -0.411956   -0.269898 
H -1.18309    5.7591    3.45488   -0.0535056    0.0603533   0.298245 
H -2.7584     5.00849   3.5703    -0.599744    -0.00482417  0.0425888
H  0.465554   3.00035   1.32005    0.411363     0.36073    -0.0305633
H  0.395602   0.833243  0.4111     0.528689    -0.599366   -0.0033958
H -2.70361   -1.2211    0.0155239 -0.000653048  0.138828    0.0364243
H  0.139378  -0.786616 -0.924049   0.0350624    0.399408   -0.135223 
H  0.713005  -2.39429  -2.96646   -0.0323219    0.0300499  -0.211186 
H  0.542018  -4.7971   -3.79596   -0.273815     0.535582    0.277531 
H -1.94087   -5.72483  -0.496177  -0.0863261    0.0619529   0.156993 
H -1.77974   -3.36813   0.279245  -0.356976     0.020143    0.650335 
H -3.82599    0.991509  0.202391  -0.749605    -0.262752   -0.087278 
H -3.794      3.2504    0.975844  -0.119151     0.316426    0.511452 
36
Energy=-232.38234732 Properties=species:S:1:pos:R:3:forces:R:3
C -6.16494   2.10624    2.01724    0.687773  -0.0177726  0.194534  
N -5.82936   1.52887    0.747519  -1.60588    0.593111  -1.442     
C -6.9828    0.984481   0.0420109  0.510814  -0.693816   0.246323  
C -4.55263   1.04962    0.460895   0.672253  -0.0373115  0.257641  
C -3.91897   0.0754931  1.25792   -1.15891    0.460913  -0.503373  
C -2.68518  -0.402376   0.951467  -0.0781926  0.680466  -0.0752986 
C -1.92795   0.134969  -0.0978503 -1.03808   -2.20995    0.604975  
C -0.736715 -0.714815  -0.299857   2.16926    1.83979   -1.2202    
C  0.448554 -0.0555093 -0.235195  -0.912448   0.0963687 -0.37739   
C  1.7801   -0.518995  -0.537726   0.583142  -0.868543   0.181926  
C  2.0485   -1.6041    -1.37766   -0.379472  -0.103886  -0.228574  
C  3.32799  -2.08318   -1.56849    0.770447   0.159858  -0.2644    
C  4.3966   -1.44168   -0.933909  -1.43531   -0.04047    0.494654  
N  5.68944  -1.99541   -1.04481    1.5801    -0.057906  -0.934866  
O  6.40455  -1.52732   -1.92269   -0.321218  -0.171734   0.469677  
O  6.02156  -2.90018   -0.310543  -0.307836   0.165307   0.0486177 
C  4.15539  -0.349534  -0.096372   1.37645   -0.867098  -0.485732  
C  2.88492   0.067924   0.0857675 -1.17276    0.52114    0.0572744 
C -2.51306   1.1498    -0.841956   0.334796  -0.369453   0.493331  
C -3.79376   1.61117   -0.570164   0.502082  -0.0869602  0.512925  
H -5.96316   3.1703     1.96808   -0.389248   0.596442   0.00621473
H -5.41186   1.72641    2.6667     0.339238  -0.337261   1.31786   
H -7.17596   1.91935    2.41422    0.520361  -0.123483  -0.436785  
H -6.92832   0.942323  -1.04218    0.459811   0.264634  -0.0838136 
H -7.08083  -0.0430411  0.39637   -0.419183  -0.490696  -0.137767  
H -7.88548   1.50723    0.309491  -0.117376   0.381167   0.0778368 
H -4.47233  -0.396813   2.039     -0.286369  -0.0317067  0.505904  
H -2.27808  -1.12486    1.6116     0.447989  -0.679518   0.197945  
H -0.699955 -1.75485   -0.624154  -0.728037   0.325311   0.409964  
H  0.376666  0.99578    0.0308871  0.204539  -0.0691675  0.130704  
H  1.21839  -2.05619   -1.89933    0.0528013 -0.136717  -0.0483649 
H  3.59859  -2.89052   -2.25901   -0.525037   0.230337   0.36822   
H  5.01067   0.0985149  0.384035  -0.105328   0.186641   0.141933  
H  2.67667   0.878169   0.738798   0.0177347  0.627694   0.482756  
H -1.92223   1.62674   -1.58096    0.302345   0.302795  -0.721341  
H -4.0865    2.50494   -1.08442   -0.551246  -0.0385247 -0.241306  
36
Energy=-232.606461296 Properties=species:S:1:pos:R:3:forces:R:3
C -6.98008   -0.665412  -0.367904   0.657375  -0.420981   -0.529396  
N -6.10432    0.157597   0.415397  -1.22295    0.909004    1.44519   
C -6.69243    1.44505    0.760163   0.136456  -0.411098    0.740542  
C -4.71784    0.0240599  0.373687   0.671828  -0.507733   -0.407709  
C -3.9872     0.141068  -0.825543  -1.00777    0.695838    0.874233  
C -2.63336    0.03547   -0.847421   0.0785901 -0.293116    0.422092  
C -1.90447   -0.317429   0.29599   -0.931375   0.0442374  -1.29631   
C -0.508487  -0.592203   0.0294732  2.15148    0.416517    1.04529   
C  0.428395   0.360215  -0.213177  -1.63827   -0.734325    0.771395  
C  1.86337    0.192202  -0.189723   0.817242  -0.111311   -0.591742  
C  2.6318    -0.548176   0.713782  -0.628589  -0.348436    0.182381  
C  4.00572   -0.624167   0.615862   0.597528  -0.31057    -0.511516  
C  4.6497     0.0267406 -0.441378  -1.03374    0.336401    0.402643  
N  6.05955    0.0322329 -0.490013   1.12245   -0.886314    0.0195061 
O  6.61514   -1.05702   -0.412587  -0.234332   0.423134    0.0714514 
O  6.64709    1.08812   -0.57928   -0.228773   0.128202   -0.178791  
C  3.90313    0.765898  -1.36264    1.554     -0.0668958   0.275764  
C  2.56383    0.838284  -1.21235   -0.874456   0.201742    0.0892116 
C -2.62366   -0.511147   1.46696    0.0993201 -0.0976356  -0.661633  
C -4.00231   -0.3558     1.51299    0.28028   -0.155945   -0.449503  
H -6.74074   -1.70887   -0.196876  -0.216358  -0.366038    0.385135  
H -6.6458    -0.479269  -1.36129   -0.551356  -0.0695881  -1.71297   
H -8.0636    -0.492226  -0.264623   0.779637   0.145973    0.282409  
H -7.47241    1.78912    0.0867625  0.0569511 -0.195221   -0.387938  
H -7.15091    1.32297    1.74295   -0.227908   0.245651    0.262394  
H -5.95492    2.22554    0.841107   0.431051   0.200081   -0.0469897 
H -4.49147    0.454559  -1.71257   -0.344634  -0.0496897  -0.430071  
H -2.16512    0.12455   -1.79416    0.62594    0.119768   -0.545767  
H -0.146256  -1.61246    0.156247  -0.205771   0.0730337   0.169187  
H  0.0351524  1.35664   -0.396695   0.31899    0.0340591   0.00499166
H  2.11475   -1.08576    1.49434    0.0619746  0.00237849  0.144699  
H  4.64728   -1.23593    1.26082   -0.572756   0.331112   -0.0276292 
H  4.44822    1.26426   -2.14849   -0.146323   0.0992189  -0.127417  
H  1.98071    1.41637   -1.88473   -0.280178   0.390964   -0.622501  
H -2.10003   -0.863677   2.31797    0.310599  -0.171533    0.719704  
H -4.4799    -0.692464   2.41163   -0.406137   0.399115    0.219669  
36
Energy=-233.8828997 Properties=species:S:1:pos:R:3:forces:R:3
C  6.87575  -0.327813   -0.635922  -0.642383     0.435867     0.0936333 
N  5.81534  -1.18417    -1.13043    0.551196    -0.0121294   -0.182933  
C  6.164    -2.19003    -2.11225   -0.0831556    0.11834      0.218427  
C  4.49455  -0.957586   -0.804298   0.0562577    0.543225    -0.182362  
C  3.92623   0.332172   -0.885308  -0.0379831   -0.789586     0.0260361 
C  2.60876   0.528887   -0.583488  -0.286352     0.0816069    0.301456  
C  1.78222  -0.517617   -0.138865  -0.0568573    0.0253492   -0.106159  
C  0.391263 -0.330427    0.185729   0.000372548  0.660598    -0.114896  
C -0.235777  0.858555    0.348409   0.559297    -0.0482907    0.0511341 
C -1.61155   1.05155     0.699555  -0.375974    -0.331305    -0.00508932
C -2.56402   0.00889122  0.723294  -0.121553     0.542681     0.15636   
C -3.87493   0.269319    1.05102   -0.240859     0.26582      0.0269947 
C -4.27371   1.57964     1.36316    0.496593    -0.345062     0.0305401 
N -5.6259    1.85186     1.69304   -0.0316378    0.385057     0.233705  
O -6.42299   0.940956    1.59817   -0.26682     -0.0859081   -0.00916909
O -5.90695   2.98255     2.06838    0.020184    -0.366435    -0.163554  
C -3.33353   2.60773     1.38704   -0.559424     0.380274    -0.209342  
C -2.04026   2.34313     1.02955    0.154937     0.0423863   -0.00330188
C  2.34966  -1.79513    -0.0660716  0.0570422    0.0847013   -0.191077  
C  3.67034  -2.00186    -0.406299  -0.366962    -0.418546     0.35655   
H  7.4789   -0.894955    0.0667598  0.358229    -0.182744     0.0246736 
H  6.41877   0.487842   -0.0540556  0.161045    -0.184194    -0.272653  
H  7.52518   0.113955   -1.40864   -0.312527    -0.276451     0.0425653 
H  7.03447  -2.79261    -1.79957   -0.320328     0.280113    -0.105858  
H  5.30061  -2.82847    -2.26589    0.00914434  -0.242523     0.0921379 
H  6.35586  -1.71808    -3.08661    0.29636      0.000971196  0.113103  
H  4.49469   1.13353    -1.28878    0.44386      0.473094    -0.0641331 
H  2.19673   1.52108    -0.688894  -0.0277001   -0.0104349   -0.0459775 
H -0.190539 -1.22027     0.292582  -0.10632     -0.458995     0.0968792 
H  0.346453  1.77789     0.286627  -0.130851    -0.223109    -0.0158894 
H -2.26765  -0.988139    0.47865    0.0462231   -0.298067    -0.0805124 
H -4.64607  -0.494304    1.06884    0.25003      0.0141993   -0.0481478 
H -3.68788   3.61671     1.60021    0.221309    -0.299747     0.0454684 
H -1.32446   3.14405     0.999122   0.135084     0.167436     0.0373898 
H  1.74724  -2.63799     0.248586   0.0274783    0.101543     0.0367113 
H  4.07084  -2.99564    -0.273571   0.123045    -0.0297363   -0.18271   
36
Energy=-233.083341872 Properties=species:S:1:pos:R:3:forces:R:3
C -3.34205   -3.75882   0.150004   0.248241    0.665411    0.222381 
N -1.89213   -3.76819   0.148757  -0.0146762  -0.355004   -0.0554052
C -1.19577   -5.00103   0.454973  -0.547078   -0.202885   -0.378734 
C -1.16201   -2.60586   0.0141904 -0.221636    0.52286     0.416411 
C -1.46904   -1.4514    0.766504   0.438318   -0.707885   -0.577922 
C -0.715644  -0.319519  0.637055   0.466938    0.672709   -0.447748 
C  0.353617  -0.236422 -0.271676   0.430088   -1.53242     0.701195 
C  1.26555    0.892067 -0.297287   1.43719     1.23113     0.0532727
C  2.54227    1.04726   0.126061  -1.8176     -1.6107      1.04383  
C  3.41416    2.19748   0.159018   0.0573573   1.62918    -0.883525 
C  3.43691    3.22558   1.1272     0.0440645  -0.596689   -0.583547 
C  4.21131    4.34687   0.935527   0.44807     0.252062   -0.359082 
C  4.98481    4.47521  -0.230076  -0.316961   -0.654502    0.525585 
N  5.78658    5.62758  -0.431739  -0.0736474   0.662958    0.257233 
O  6.46913    5.67377  -1.43477    0.100791    0.0758759   0.0219773
O  5.72424    6.51805   0.405828   0.114757   -0.349862   -0.352345 
C  5.00506    3.44708  -1.1703     0.279621    0.710386   -0.371305 
C  4.20787    2.35153  -0.984307  -0.0125539  -0.170841    0.155837 
C  0.656943  -1.38592  -1.01058   -0.0291296   0.186463    0.324978 
C -0.0799075 -2.54139  -0.853643   0.090919    0.092797   -0.538214 
H -3.69347   -4.13588  -0.805787  -0.203374   -0.343891   -0.189387 
H -3.67929   -2.71198   0.205603   0.0774176  -0.35849     0.0969289
H -3.81691   -4.32404   0.967971   0.394486    0.109371   -0.164871 
H -0.16726   -5.03443   0.0554104 -0.625125    0.132401    0.18576  
H -1.1845    -5.12421   1.53263    0.334118   -0.114674    0.466543 
H -1.78314   -5.84703   0.0700037  0.282539    0.134307   -0.192609 
H -2.2189    -1.4964    1.51736   -0.575523   -0.00367211  0.293776 
H -0.955741   0.534545  1.25207    0.0851918   0.11043     0.0356102
H  0.804687   1.71196  -0.804356  -0.0866728   0.890414   -0.176635 
H  3.01792    0.240271  0.683287  -0.233393   -0.366124   -0.144748 
H  2.84404    3.13668   2.01171   -0.260811   -0.0707568   0.273283 
H  4.25101    5.16967   1.6423    -0.128038   -0.233343   -0.018465 
H  5.59051    3.59857  -2.07769   -0.113608   -0.180007    0.292209 
H  4.18417    1.58031  -1.73225   -0.00799235 -0.143095   -0.135666 
H  1.48627   -1.37892  -1.70664   -0.0490955   0.0735837   0.0746804
H  0.16033   -3.37785  -1.49258   -0.0131957  -0.157498    0.128719 
36
Energy=-233.206170882 Properties=species:S:1:pos:R:3:forces:R:3
C  7.05463   0.296821  0.20836   -0.0302934 -0.191648   -0.241088 
N  6.01488   0.526085 -0.776527   0.778052   0.0183952   0.103827 
C  6.35028   1.22798  -1.99808   -0.188546  -0.0707033   0.196945 
C  4.7009    0.232757 -0.477231  -0.31724    0.291355    0.476932 
C  4.11723   0.62963   0.74541    0.277965  -0.294727   -0.968317 
C  2.80622   0.352117  1.00956   -0.682952  -0.424827   -0.0490688
C  2.00268  -0.372025  0.111805   0.901667   1.35542    -0.596122 
C  0.579712 -0.531893  0.332484  -1.54101    0.00125752 -0.112069 
C -0.479137  0.257843  0.0350321  2.00013   -0.185824   -0.287683 
C -1.86332  -0.043105  0.259688  -0.926299  -0.559897    0.455686 
C -2.44473  -1.32067   0.102602   0.148936   0.688288    0.247883 
C -3.77946  -1.51746   0.373712  -0.71417    0.349399    0.0139079
C -4.57356  -0.443221  0.808251   1.05357   -0.259499   -0.0419148
N -5.94884  -0.645509  1.08955   -0.968478  -0.207467   -0.316387 
O -6.35873  -0.321972  2.18563    0.0839982  0.0861625  -0.0903883
O -6.64583  -1.1158    0.199961   0.461271   0.0697688   0.458876 
C -4.00049   0.810704  1.01009   -0.937055  -0.0163375  -0.0728672
C -2.68048   1.00202   0.707866   0.315668  -0.00895553 -0.198923 
C  2.58512  -0.757813 -1.10115   -0.266741   0.132731    0.324642 
C  3.89842  -0.445734 -1.38493   -0.118579  -0.495219   -0.0926406
H  7.99506   0.601851 -0.240817   0.10051    0.184417    0.154829 
H  7.13939  -0.78717   0.382927  -0.111373   0.14741     0.184201 
H  6.92863   0.799697  1.18061   -0.082877  -0.0137766  -0.380749 
H  7.38203   1.01725  -2.32928   -0.51882    0.056633    0.197912 
H  5.64153   0.928346 -2.76263    0.0905752 -0.131514   -0.261422 
H  6.20311   2.31013  -1.87078    0.309044   0.0608325   0.0237855
H  4.66644   1.24313   1.41629    0.409169   0.165259    0.451551 
H  2.38124   0.699728  1.939     -0.137309   0.00585726  0.0258002
H  0.384286 -1.47668   0.791753  -0.473468  -0.637178    0.323397 
H -0.301231  1.24378  -0.394225   0.107042  -0.147518    0.110274 
H -1.84704  -2.1393   -0.235564   0.246193  -0.245443   -0.106793 
H -4.27518  -2.47564   0.2544     0.263514   0.0799389  -0.0616314
H -4.6562    1.62697   1.31473    0.33021   -0.189097    0.0458704
H -2.24862   1.98012   0.815429   0.0749487  0.1839      0.0588086
H  2.00005  -1.29732  -1.83528   -0.0244178  0.0445271   0.0946568
H  4.31261  -0.820459 -2.30886    0.0871684  0.158083   -0.0717186
36
Energy=-233.108079084 Properties=species:S:1:pos:R:3:forces:R:3
C  5.32968    3.45569  -2.47455   -0.25622     0.00350692  -0.361827 
N  3.88489    3.38352  -2.36853    0.182183    0.298685     0.423614 
C  3.05713    4.48175  -2.82456    0.304954   -0.300705    -0.514515 
C  3.29549    2.35518  -1.66333    0.224977   -0.202535     0.627194 
C  3.76008    1.97713  -0.384948  -0.535599    0.052349    -0.803702 
C  3.14408    0.97363   0.307196  -0.302844   -0.842904     0.166982 
C  2.06658    0.249487 -0.231918  -1.11101     1.18497     -0.237413 
C  1.25663   -0.693374  0.521741  -0.608703   -0.984031     0.388805 
C -0.0809314 -0.889952  0.596541   0.933214    1.26072     -1.93658  
C -0.847608  -1.95946   1.18969    0.199134   -1.10999      1.27192  
C -1.47661   -3.06535   0.576305   0.37121     0.800106     0.340382 
C -2.11583   -4.01555   1.33935   -0.208874   -0.137859     0.631025 
C -2.14715   -3.88827   2.738      0.537314    0.253206    -0.690938 
N -2.80292   -4.86433   3.53093   -0.373073   -0.626942    -0.156241 
O -3.11764   -4.55429   4.66182    0.0541382  -0.0705045    0.0768464
O -3.03455   -5.9526    3.02069    0.0889479   0.455675     0.233706 
C -1.49128   -2.82579   3.35642   -0.815076   -0.220364     0.563308 
C -0.885971  -1.87108   2.5867     0.0294106  -0.0911122   -0.0162999
C  1.60666    0.632609 -1.49723    0.0706625   0.249919     0.173288 
C  2.20421    1.67053  -2.18159   -0.174862   -0.415933    -0.378996 
H  5.5673     4.39329  -2.96815    0.201239    0.137341     0.132554 
H  5.6704     2.65979  -3.1551     0.047617   -0.0167692    0.239932 
H  5.8972     3.37885  -1.53326   -0.392888    0.057494    -0.19103  
H  2.23363    4.7374   -2.13529    0.423889   -0.274908    -0.231227 
H  3.70851    5.33757  -2.96568   -0.0797457   0.323194     0.176277 
H  2.6611     4.24778  -3.82324   -0.316002    0.068729     0.116532 
H  4.52058    2.54756   0.0886989  0.562315    0.21359      0.163572 
H  3.50233    0.732343  1.29652   -0.0675546  -0.0564535    0.118647 
H  1.89241   -1.39081   1.02285    0.159332   -0.652431     0.567598 
H -0.749999  -0.167336  0.129472   0.229579    0.126054    -0.296847 
H -1.46282   -3.16255  -0.487702   0.0510626  -0.000121334 -0.385932 
H -2.62572   -4.87441   0.914536   0.150195    0.203657    -0.0982839
H -1.56733   -2.74259   4.44102    0.180107   -0.0269379   -0.304307 
H -0.422488  -1.02468   3.0595     0.148485    0.104235     0.0868241
H  0.764324   0.120489 -1.94504    0.0873429  -0.0137495    0.0948429
H  1.84723    1.88302  -3.17809    0.00514719  0.250817     0.0102901
36
Energy=-233.328083893 Properties=species:S:1:pos:R:3:forces:R:3
C  4.58623   3.52787  -2.91657     1.03006      0.0128574  -0.0349559 
N  4.92049   2.69577  -1.77559    -0.794259     0.318647    0.547788  
C  6.28927   2.54766  -1.32507    -0.126768     0.722141   -0.396186  
C  3.93761   1.92457  -1.1913     -0.235296    -0.351773   -0.288672  
C  3.07575   1.11816  -1.96584     0.48307      0.295158    0.690966  
C  2.12694   0.34148  -1.36413    -0.637135    -0.0845048   0.356218  
C  1.93503   0.345     0.028414    0.259255     0.325716   -0.0313366 
C  0.942138 -0.443545  0.713264   -1.40228     -0.616077   -0.473592  
C -0.278662 -0.757957  0.219184   -0.000406562  0.222817   -2.01738   
C -1.36006  -1.60108   0.686494    0.380027    -0.208434    1.57876   
C -2.22228  -2.49101   0.00865159  0.483941     0.651163    0.276232  
C -3.18056  -3.19604   0.700298   -0.22847      0.0583145   0.483085  
C -3.30709  -3.03166   2.08968     0.49229      0.0775295  -0.498302  
N -4.29939  -3.75072   2.80354     0.0388655   -0.107721    0.498201  
O -5.10858  -4.38516   2.15795    -0.201388    -0.115852    0.00439901
O -4.27268  -3.70269   4.02637    -0.0871859   -0.00510262 -0.452596  
C -2.43242  -2.19093   2.77496    -0.674909     0.057429    0.528287  
C -1.50447  -1.4719    2.07334    -0.207899    -0.362255    0.366595  
C  2.79624   1.142     0.791589    0.19411     -0.193331   -0.174782  
C  3.77924   1.89836   0.187998   -0.253018     0.0569471   0.577355  
H  5.05187   3.07588  -3.78725    -0.093228    -0.00303165 -0.648634  
H  5.0886    4.49723  -2.77285    -0.246203    -0.0291802  -0.014342  
H  3.51954   3.7128   -3.12155     0.48385     -0.44472     0.569773  
H  6.37487   2.37488  -0.238141   -0.1784       0.115483   -0.613471  
H  6.74016   1.72704  -1.87273     0.27526     -0.474744    0.043238  
H  6.85925   3.44171  -1.61613    -0.160662    -0.0530739   0.331624  
H  3.23705   1.02884  -3.01184     0.0203787    0.15669    -0.626596  
H  1.50701  -0.28968  -1.98271    -0.0648511   -0.0986201   0.0515625 
H  1.20982  -0.83691   1.67        0.247159    -0.125752    0.468129  
H -0.589971 -0.333103 -0.73505     0.571201     0.111      -0.277563  
H -2.13569  -2.61352  -1.04929     0.0869085   -0.0385812  -0.395646  
H -3.87548  -3.87973   0.223069    0.221908     0.154407   -0.083929  
H -2.58432  -2.06325   3.84719     0.170406    -0.0787028  -0.291373  
H -0.861938 -0.785505  2.5937      0.0443659    0.063835    0.114143  
H  2.70332   1.16044   1.87018    -0.0699163    0.0146761  -0.0906495 
H  4.37477   2.53991   0.819953    0.179214    -0.0233555  -0.0763407 
36
Energy=-233.163766366 Properties=species:S:1:pos:R:3:forces:R:3
C  2.79353   -5.07095   1.96771    0.182976     0.333812  -0.190234 
N  2.90885   -3.76183   2.58085    0.306693    -0.462342  -0.0184138
C  3.27969   -3.65201   3.97675    0.0946366   -0.457175  -0.177078 
C  2.51508   -2.63027   1.8977    -0.535063    -0.054269  -0.173131 
C  1.28537   -2.57735   1.2063     0.695263     0.271871   0.423934 
C  0.903061  -1.437     0.559009   0.0357565    0.319524  -0.370723 
C  1.7241    -0.297002  0.510859  -0.122071    -0.142968   0.15839  
C  1.34331    0.915135 -0.168043  -1.05077      0.396066  -0.753324 
C  0.330915   1.04295  -1.05801   -0.65597     -1.89164   -1.02145  
C -0.186392   2.11946  -1.88142    1.01946      1.41024    0.695285 
C -0.687117   2.12648  -3.20206    0.271319    -0.225659   0.959245 
C -1.00342    3.31387  -3.82156   -0.099073     0.838816   0.174744 
C -0.827244   4.52988  -3.1406    -0.0675629   -1.2176     0.418666 
N -1.14702    5.75869  -3.77241   -0.716281     0.859577  -0.684161 
O -0.225825   6.43494  -4.18251   -0.0767639   -0.0524319  0.181346 
O -2.32913    6.05493  -3.88724    0.708991    -0.290601   0.107058 
C -0.376977   4.53186  -1.82199    0.18557      0.931402  -0.507925 
C -0.0363778  3.34842  -1.22717   -0.13258      0.318016  -0.146462 
C  2.93946   -0.353365  1.20299   -0.215401    -0.0325547  0.065511 
C  3.30996   -1.49171   1.88826    0.375702     0.411035  -0.177557 
H  3.45748   -5.7428    2.50343   -0.0945936   -0.178842   0.106213 
H  3.18416   -5.01444   0.93965   -0.272452     0.035573   0.151429 
H  1.77976   -5.5013    1.93438    0.15502      0.190852   0.147358 
H  4.09532   -2.92876   4.15066   -0.338064    -0.339195  -0.0988294
H  2.39958   -3.36964   4.54447   -0.159452     0.364572   0.353653 
H  3.56343   -4.64577   4.35206    0.199946     0.363019  -0.17757  
H  0.603714  -3.38837   1.28172   -0.252747    -0.585516  -0.0963989
H -0.0586751 -1.41823   0.0690815 -0.0271714    0.0472955  0.0170413
H  1.90988    1.78863   0.0722637  0.449632     0.341437   0.0743036
H -0.232776   0.157186 -1.35068    0.320028    -0.466651   0.307988 
H -0.81521    1.20488  -3.72742    0.000263691 -0.361316  -0.183993 
H -1.37691    3.37235  -4.83899    0.0766851   -0.274162   0.169186 
H -0.22038    5.4969   -1.33904   -0.116401    -0.332448   0.018545 
H  0.358113   3.352    -0.227614  -0.0386081    0.064436   0.13366  
H  3.59606    0.507483  1.21505   -0.0516412   -0.0523088 -0.0719849
H  4.28424   -1.50008   2.35335   -0.0552796   -0.0798709  0.185683 
36
Energy=-233.208803639 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88937   -0.776252   1.26455    0.0503725  0.0785559 -0.43296    
N  6.07927    0.0708717  0.410318  -0.1494    -0.0227806 -0.082634   
C  6.65532    1.236     -0.2296     0.504216  -0.496494   0.000512886
C  4.71569   -0.121933   0.335066  -0.412236  -0.075092   0.613944   
C  3.93122   -0.298678   1.49541    0.368475   0.146787  -0.946138   
C  2.57849   -0.460994   1.399     -0.766326  -0.346252  -0.318444   
C  1.92049   -0.507249   0.157665   0.915685   1.39186   -0.209143   
C  0.473766  -0.508023   0.0478869 -1.2945     0.0782663 -0.113476   
C -0.419905   0.456302  -0.275762   1.74753    0.0121809  0.785298   
C -1.84968    0.342788  -0.313926  -0.863097  -0.735137  -0.125626   
C -2.57591   -0.635213   0.400901   0.0717434  0.465479  -0.51119    
C -3.93901   -0.743269   0.245946  -0.6539     0.321371  -0.231054   
C -4.61699    0.121536  -0.629187   0.977837   0.0525767  0.516314   
N -6.02139    0.0162729 -0.79656   -0.994393  -0.237396   0.387472   
O -6.44109   -0.165905  -1.92117    0.0632512  0.200993   0.0131596  
O -6.72512    0.091533   0.202158   0.479553  -0.10619   -0.47458    
C -3.91726    1.11925   -1.30477   -0.801567  -0.366887  -0.50106    
C -2.55885    1.19734   -1.16698    0.400933   0.0975709  0.255687   
C  2.7026    -0.325659  -0.988922  -0.176043   0.134429   0.302688   
C  4.0637    -0.124442  -0.890958  -0.110956  -0.358583  -0.405343   
H  7.92237   -0.46611    1.13841    0.112356   0.0918059  0.207247   
H  6.83473   -1.80952    0.88763   -0.13583    0.104127   0.199604   
H  6.6323    -0.779852   2.33596   -0.0271452  0.207934  -0.348428   
H  5.9659     1.744     -0.926186   0.284162  -0.472481   0.491511   
H  6.97508    1.92053    0.548742  -0.037342   0.559342   0.166357   
H  7.57531    0.937054  -0.752261  -0.213034   0.0866371 -0.253502   
H  4.37755   -0.194294   2.45353    0.314473  -0.142447   0.519054   
H  2.00347   -0.559101   2.30733   -0.140605   0.0263356  0.0163506  
H  0.102786  -1.49552    0.218079  -0.596157  -0.606195   0.161312   
H -0.0699223  1.47955   -0.411581   0.167574  -0.233972  -0.248511   
H -2.06392   -1.3009     1.06157    0.187348  -0.194795   0.208347   
H -4.53862   -1.48703    0.761099   0.270871   0.0656047  0.0277954  
H -4.4728     1.74835   -2.00095    0.265546  -0.0535638  0.251727   
H -2.01108    1.9341    -1.72545    0.0877327  0.175934  -0.0828707  
H  2.23846   -0.329831  -1.96712   -0.0401377 -0.0112703  0.112631   
H  4.62529   -0.0505304 -1.81007    0.143002   0.16175    0.0479471  
36
Energy=-233.248409408 Properties=species:S:1:pos:R:3:forces:R:3
C  1.85867    5.34933  -2.55294    0.206655   -0.824839  -0.175788 
N  1.64251    4.75551  -1.24794    0.64513     0.843769  -0.423665 
C  1.75858    5.621    -0.0924523 -0.24882    -0.256344   0.119215 
C  1.50358    3.39257  -1.08897    0.475503   -0.232562  -0.245795 
C  2.39015    2.48433  -1.70712   -0.66622     0.371754   0.545308 
C  2.2502     1.13947  -1.514     -0.427832   -0.759905  -0.0594551
C  1.20498    0.602621 -0.742421   0.411551    0.754603   1.30646  
C  1.12671   -0.797209 -0.361472  -0.482915   -0.853538   0.10415  
C  1.0273    -1.41468   0.839431  -0.18236     1.83036   -0.703943 
C  0.820732  -2.8149    1.07461    0.0473657  -1.12618   -0.271323 
C -0.0916778 -3.63061   0.36962    0.611339    0.256086   0.350169 
C -0.183551  -4.97527   0.647399   0.0846038  -0.541645   0.581235 
C  0.632293  -5.54477   1.6391    -0.0216281   0.86342   -0.625855 
N  0.539488  -6.93084   1.92484   -0.51934    -0.767938   0.363652 
O  1.55535   -7.59307   1.86525    0.00713807  0.110535   0.0777866
O -0.558775  -7.37283   2.23597    0.465376    0.257511  -0.335015 
C  1.56757   -4.75864   2.30897   -0.211001   -0.79798    0.420391 
C  1.62847   -3.4178    2.0467    -0.126227    0.300028  -0.0121732
C  0.332598   1.50814  -0.127352   0.307378    0.0413351  0.0510037
C  0.495156   2.86805  -0.291354  -0.559674   -0.130664   0.027515 
H  0.951013   5.86314  -2.8552    -0.166463    0.383796  -0.0731992
H  2.00425    4.53674  -3.28178    0.0666316   0.288403   0.184532 
H  2.71488    6.03942  -2.6216    -0.22211    -0.258326   0.260683 
H  2.04612    6.65114  -0.365799  -0.16046    -0.65997    0.0212308
H  0.798807   5.62026   0.412996  -0.308394    0.437107   0.27036  
H  2.4718     5.20487   0.633553   0.137191    0.177363  -0.223517 
H  3.23622    2.85079  -2.23436    0.375425    0.255732  -0.45873  
H  2.96559    0.473998 -1.97301    0.0431482  -0.128406   0.0467989
H  1.06537   -1.40196  -1.24025    0.122256   -0.770348  -0.425653 
H  1.13016   -0.823865  1.74956    0.0669448   0.022909  -0.193294 
H -0.720369  -3.20084  -0.379912  -0.174773    0.199363  -0.262016 
H -0.878459  -5.64      0.14408    0.0325738   0.281105  -0.0185782
H  2.15819   -5.22934   3.09553   -0.0101445   0.225937  -0.308798 
H  2.31443   -2.80074   2.59756    0.161214    0.0995711  0.0852035
H -0.474433   1.14415   0.495975   0.0874353  -0.0461587 -0.0799259
H -0.24229    3.51703   0.156554   0.133502    0.154117   0.0810306
36
Energy=-232.906440718 Properties=species:S:1:pos:R:3:forces:R:3
C  4.22153  -1.63447   -4.76463    0.233722    0.555063    -0.523     
N  3.78505  -0.393291  -4.1529    -0.0391057  -0.374424     0.27487   
C  4.31325   0.872223  -4.61858   -0.0412771  -0.497955    -0.0536019 
C  2.97834  -0.436045  -3.03506    0.0947232  -0.28167      0.504303  
C  3.27553  -1.28069   -1.9436    -0.33857     0.699634    -0.643377  
C  2.47755  -1.28697   -0.835124  -0.742436   -0.0141075    0.415009  
C  1.31503  -0.501279  -0.749835   1.32109     1.06911     -0.404881  
C  0.558327 -0.377147   0.481392  -0.921265    0.359557     1.54247   
C  0.527012  0.575559   1.443      1.33912     1.50194     -1.25795   
C -0.281989  0.792413   2.62627   -0.874318   -1.60335      0.273197  
C -0.683791  1.96743    3.29915    0.483314   -0.710169    -0.617868  
C -1.4635    1.89109    4.4305    -0.157382   -0.542457     0.579688  
C -1.86362   0.638322   4.92433    0.343662    0.432703    -0.921963  
N -2.66867   0.558712   6.08924   -0.122346    0.123523     1.01328   
O -3.70762  -0.0657781  6.02093    0.134177   -0.0490158   -0.0449685 
O -2.25555   1.10819    7.10202   -0.220708   -0.0954096   -0.59684   
C -1.51101  -0.524847   4.24302   -0.317551   -0.219912     0.922996  
C -0.710249 -0.438815   3.1377    -0.362476   -0.0154106    0.326361  
C  1.02866   0.33839   -1.83255    0.131407   -0.0977747    0.391607  
C  1.85416   0.373187  -2.93711   -0.514128   -0.000240671 -0.151601  
H  5.28428  -1.53161   -4.96255    0.407643   -0.304205    -0.00196304
H  3.73586  -1.71409   -5.74977   -0.0487897  -0.198281     0.0855719 
H  4.03756  -2.56661   -4.2067    -0.103418    0.79064      0.0209083 
H  3.90309   1.16013   -5.60218    0.200005   -0.0663481    0.245319  
H  4.08561   1.63266   -3.87927   -0.254023    0.10762     -0.0318946 
H  5.41092   0.824898  -4.66107   -0.115569   -0.0955756   -0.273117  
H  4.18345  -1.8318    -1.93641    0.437112   -0.454716    -0.125922  
H  2.75198  -1.91889   -0.0040559 -0.0349      0.0168716    0.134071  
H -0.117703 -1.1997     0.571521  -0.667659   -0.495353     0.247652  
H  1.23686   1.40124    1.39467    0.189723    0.018092    -0.691564  
H -0.375307  2.92247    2.93242    0.106972    0.345991    -0.19106   
H -1.78525   2.76341    4.99053    0.17764    -0.0213154   -0.255763  
H -1.81125  -1.47941    4.6763     0.0232782   0.219798    -0.268727  
H -0.396099 -1.33773    2.63969   -0.00860338 -0.124204     0.0523376 
H  0.156985  0.980032  -1.80433    0.048652   -0.0736621    0.0802877 
H  1.5522    0.993999  -3.76719    0.212291    0.0950129   -0.0538704 
36
Energy=-233.546229995 Properties=species:S:1:pos:R:3:forces:R:3
C  1.40904  -3.77156    4.36001  -0.422219     1.00482     0.386658  
N  2.34815  -2.80713    3.81932   0.430238    -0.189536   -0.0736694 
C  3.53059  -2.45697    4.57985   0.0638574   -0.741387   -0.120208  
C  2.0793   -2.11647    2.65618  -0.631171     0.157857   -0.0392376 
C  0.842709 -1.46597    2.45439   0.82061     -0.260201   -0.0345397 
C  0.608046 -0.764836   1.30597   0.00853064   0.205284   -0.377305  
C  1.55288  -0.699132   0.267222 -0.109416     0.405271    0.700193  
C  1.30428   0.0985758 -0.908996 -0.348181     0.356712   -0.301038  
C  0.605483  1.25244   -1.02568  -0.332304    -0.908984    0.754065  
C  0.308021  1.95698   -2.23826   0.324365     0.0635313  -0.68007   
C  0.558216  1.42963   -3.52441  -0.161881     0.54039     0.235924  
C  0.307235  2.18341   -4.64804  -0.301065     0.474755   -0.239496  
C -0.199636  3.4873    -4.5201   -0.0266108   -0.767118    0.501687  
N -0.460378  4.27153   -5.67267  -0.161065    -0.0768164  -0.837372  
O -0.058647  5.41726   -5.67608  -0.142876     0.104834    0.112502  
O -1.05266   3.74194   -6.60384   0.337888     0.138577    0.4226    
C -0.492748  4.00089   -3.25844   0.319759     0.685915   -0.548947  
C -0.210284  3.25469   -2.14769  -0.0691557   -0.220002    0.238795  
C  2.7792   -1.34112    0.47536  -0.234946     0.0536215  -0.120778  
C  3.03153  -2.01833    1.65027   0.300115    -0.103849   -0.472565  
H  0.732651 -4.09373    3.57394   0.136162    -0.141395   -0.161559  
H  0.788657 -3.22922    5.09055  -0.118054    -0.374503    0.305031  
H  1.84573  -4.65286    4.85664   0.231904     0.512318   -0.381164  
H  3.93921  -1.46068    4.33688  -0.395141    -0.553727   -0.0335875 
H  3.2682   -2.50943    5.63106  -0.0332303    0.281006    0.30631   
H  4.29687  -3.23125    4.43067   0.256386     0.224632   -0.0539366 
H  0.133173 -1.42744    3.2438   -0.475572    -0.229577    0.414748  
H -0.334746 -0.25028    1.19783  -0.0290207    0.0302953  -0.0905824 
H  1.74285  -0.310926  -1.79313   0.428309    -0.0601943  -0.470463  
H  0.113309  1.6656    -0.145318  0.326971    -0.0221702  -0.0404874 
H  0.951516  0.441425  -3.62699   0.108578    -0.291085   -0.0522241 
H  0.496617  1.82868   -5.6562    0.0117199   -0.118956    0.238228  
H -0.852204  5.02861   -3.19815   0.000990475 -0.351904    0.0963747 
H -0.389109  3.66811   -1.17206  -0.089555     0.0806108   0.181482  
H  3.54816  -1.29946   -0.285748 -0.0925565    0.00978004 -0.00329854
H  3.97042  -2.54509    1.73161   0.0676351    0.0811985   0.23793   
36
Energy=-233.904396472 Properties=species:S:1:pos:R:3:forces:R:3
C  3.88012  -1.16967   -4.9133    0.396703    0.30988    0.24136   
N  3.57464  -2.01005   -3.78807   0.0895656  -0.259816  -0.411788  
C  4.31061  -3.23314   -3.70414  -0.501564   -0.972441   0.528064  
C  2.87437  -1.52965   -2.71746  -0.308779    0.417979   0.647705  
C  3.05938  -0.2109    -2.25629  -0.173755   -0.19819    0.538415  
C  2.35154   0.267857  -1.17229  -0.153828   -0.31475   -0.0793751 
C  1.38971  -0.507275  -0.504568  0.0491335  -0.148815   0.0746246 
C  0.624739 -0.0870001  0.65341   0.373332   -0.0536322 -0.36445   
C  0.506799  1.16659    1.11357  -0.41026     0.576152   0.49521   
C -0.24523   1.57981    2.29044   0.00374148 -0.0522692 -0.482429  
C -0.970303  0.691448   3.08936   0.18552    -0.406186  -0.219816  
C -1.67696   1.11748    4.17542  -0.371327   -0.301715   0.583046  
C -1.67704   2.46313    4.51167  -0.221671    0.13595    0.256779  
N -2.40776   2.90365    5.66384  -0.070573   -0.270046   0.324442  
O -2.87745   2.07328    6.42765   0.213972   -0.0331102 -0.44157   
O -2.51865   4.09755    5.83934   0.0374428   0.435016  -0.0760073 
C -0.981186  3.38319    3.73566   0.175644   -0.246825  -0.116006  
C -0.29416   2.93836    2.62406   0.20088     0.345098   0.20289   
C  1.21949  -1.82017   -0.960039 -0.0543279  -0.150852  -0.329127  
C  1.93666  -2.32359   -2.02833  -0.00577079  0.625363   0.124357  
H  3.40763  -1.56067   -5.80685  -0.126109   -0.174901  -0.286655  
H  4.96468  -1.08226   -5.11883  -0.307214   -0.0687738  0.231743  
H  3.4771   -0.182668  -4.71099   0.00817657  0.119034  -0.201146  
H  4.09351  -3.75244   -2.75137   0.0216106   0.331282  -0.369423  
H  4.0918   -3.96053   -4.50411  -0.0714869   0.393715  -0.00780828
H  5.36765  -3.01891   -3.71523   0.592043    0.0410973 -0.101604  
H  3.85397   0.404412  -2.64786  -0.0877337   0.0149613 -0.2242    
H  2.57389   1.24567   -0.803518  0.0526753   0.398793   0.0970374 
H  0.133983 -0.899375   1.17451   0.00135513  0.0598504 -0.0240997 
H  0.929547  2.02077    0.599486  0.219585   -0.249599  -0.168818  
H -0.963357 -0.358447   2.85307  -0.0173474  -0.101046  -0.0195577 
H -2.23083   0.423221   4.80818   0.14666     0.193648  -0.223865  
H -0.948145  4.41       4.04567  -0.103409    0.227047  -0.0441867 
H  0.261961  3.66258    2.03622  -0.0979077  -0.161294   0.0315328 
H  0.448949 -2.436     -0.503157  0.233109    0.024835  -0.036237  
H  1.71541  -3.3076    -2.37329   0.0819156  -0.48544   -0.149038  
36
Energy=-232.760901962 Properties=species:S:1:pos:R:3:forces:R:3
C -3.63779    3.13443    1.39484   0.419       0.405992  -0.0424666
N -3.08634    2.40296    0.287346 -0.48796     0.312322  -0.042299 
C -3.75217    2.55013   -0.96985  -0.966654   -0.430142  -0.189646 
C -1.82276    1.88595    0.345954  1.09921    -0.116514   0.113795 
C -0.781122   2.57589    0.99787   0.112969   -0.457345  -0.320054 
C  0.494079   2.0502     1.05109   0.744262   -0.722365  -0.358614 
C  0.810524   0.796343   0.50383  -0.410188   -1.78785   -2.63817  
C  2.06391    0.0564341  0.107416  0.546973    1.58866    2.56472  
C  2.3716    -1.16261   -0.357778 -1.10991     0.258584   0.274784 
C  3.65342   -1.85944   -0.320725  1.2139      0.930686  -0.362331 
C  4.22518   -2.4215     0.823984 -0.868308    0.353256   0.103629 
C  5.47207   -2.97406    0.80484   0.647045   -0.558368   0.286312 
C  6.19825   -2.99299   -0.376738  0.161628    0.0457248 -0.341164 
N  7.49901   -3.59541   -0.403102  0.555589    0.0644758 -0.28623  
O  8.20694   -3.45465   -1.38928  -0.585698    0.0937414  0.186963 
O  7.8519    -4.21176    0.57877  -0.0556522  -0.15055    0.289317 
C  5.6733    -2.43164   -1.53529  -0.19267    -0.179031   0.15654  
C  4.42127   -1.85197   -1.49107  -0.0403298  -0.302     -0.327607 
C -0.22577    0.121737  -0.152778 -1.4901      0.176665   0.281849 
C -1.50221    0.643952  -0.23646   0.228113    0.157924   0.473978 
H -4.70865    2.97484    1.44348  -0.234895   -0.0934308 -0.0712327
H -3.46425    4.22651    1.33641  -0.00641459 -0.220646  -0.020849 
H -3.18813    2.75239    2.30554   0.0221301   0.0603328  0.167927 
H -4.709      1.99474   -0.945632  0.0958147   0.128062  -0.0589414
H -4.00854    3.58639   -1.248     0.323953   -0.0916662  0.32716  
H -3.15578    2.12076   -1.75936   0.244616   -0.0524672 -0.210219 
H -0.921556   3.58735    1.34503  -0.181455   -0.102644   0.226622 
H  1.27465    2.63615    1.48574   0.373947    0.266184   0.25357  
H  2.83664    0.675443   0.545674  1.01329    -0.373127  -0.0906422
H  1.64992   -1.79825   -0.855533 -0.368122    0.0510196  0.0807335
H  3.66593   -2.43256    1.74337  -0.145627    0.0851112  0.115033 
H  5.91315   -3.42628    1.69372  -0.158501    0.177489  -0.238957 
H  6.22783   -2.50736   -2.45088   0.171028    0.138334  -0.156006 
H  4.01274   -1.4339    -2.4063    0.0140165   0.0186194  0.223932 
H -0.0349285 -0.873881  -0.545247 -0.24047     0.418433  -0.0269728
H -2.26625    0.0543057 -0.689003 -0.444547   -0.0934699 -0.344467 
36
Energy=-232.727651549 Properties=species:S:1:pos:R:3:forces:R:3
C  4.15237  -0.276267   5.08655   0.0944313  -0.138974    0.0726036
N  4.37264   0.215436   3.754     0.0228609   0.405494    0.386594 
C  5.69591   0.666957   3.45444   0.133108    0.847461   -0.815248 
C  3.46301  -0.0197594  2.76171  -0.723631   -0.274307   -0.666621 
C  2.77522  -1.24691    2.67763  -0.00318127  0.364717   -0.591975 
C  1.85982  -1.48002    1.67114  -0.366903    0.255334   -0.994789 
C  1.53548  -0.505544   0.713542  0.7456      2.32604    -1.46278  
C  0.817874 -0.425409  -0.605373 -1.31703    -2.33296     1.47831  
C  0.155378  0.547695  -1.24672   1.0087      0.768224   -0.0903816
C -0.745025  0.467834  -2.39608  -0.461654   -1.20036     0.117123 
C -0.616045  1.09094   -3.64038   0.702414    0.268478    0.732818 
C -1.53427   0.907796  -4.63221  -0.341071    0.0208237  -0.819934 
C -2.62398   0.077297  -4.41628  -0.334483   -0.149583    0.156003 
N -3.57794  -0.134323  -5.46546  -0.670123    0.00559306 -0.174867 
O -4.75596  -0.293635  -5.18188   0.59331    -0.0406096   0.33545  
O -3.17021  -0.126001  -6.60659   0.321778    0.0941057  -0.188931 
C -2.79875  -0.550594  -3.18822   0.132553    0.179306   -0.0958029
C -1.87448  -0.332007  -2.18648  -0.1745     -0.495194   -0.136372 
C  2.23103   0.706738   0.795502  0.567356    0.552798    1.19716  
C  3.16794   0.948366   1.78182  -0.325505   -0.388506    0.202836 
H  3.45193  -1.10303    5.06633  -0.11642    -0.0581191   0.149221 
H  3.75514   0.482126   5.78884   0.212594   -0.0449173  -0.405968 
H  5.10577  -0.637965   5.45767   0.108862   -0.119331    0.36617  
H  5.805     0.858882   2.37009  -0.195616   -0.133413    0.444601 
H  5.99197   1.60147    3.96038  -0.2629     -0.222726    0.0995976
H  6.40555  -0.102879   3.71354   0.463483   -0.338373    0.190574 
H  3.049    -2.07751    3.30885  -0.145926    0.0824337   0.157947 
H  1.41545  -2.44858    1.59371  -0.278674   -0.444896    0.0122073
H  0.662439 -1.45875   -0.888917 -0.418572   -0.147927   -0.773925 
H  0.316125  1.59866   -1.04117   0.175057    0.0951598   0.534403 
H  0.23475   1.72211   -3.82993   0.176917    0.0969083   0.0239633
H -1.42677   1.38157   -5.6085    0.0139721  -0.110986    0.316207 
H -3.61737  -1.23274   -3.06138  -0.247845   -0.019754    0.102342 
H -2.01011  -0.842771  -1.23777   0.114698    0.158088   -0.139076 
H  1.97267   1.50516    0.104511  0.36414    -0.222317    0.232302 
H  3.61555   1.91431    1.83498   0.432205    0.362293    0.0482415
36
Energy=-233.17367738 Properties=species:S:1:pos:R:3:forces:R:3
C -1.01613   2.80075   -4.48466  -0.338005   -0.0627247  0.0322865
N -0.595369  3.29943   -3.20398   0.774886    0.628996  -0.802584 
C -0.996629  4.63541   -2.8896    0.73844     0.719243   0.554615 
C -0.121837  2.45558   -2.23907   0.21611    -0.654245   0.677586 
C -0.67593   1.17298   -2.05487   0.155195    0.28884    0.455446 
C -0.195622  0.326104  -1.07639   0.612553    0.023544   0.341859 
C  0.885122  0.673553  -0.249908  0.252626    0.760177  -0.317379 
C  1.5437   -0.0824189  0.80585  -0.643493   -1.14495    0.112137 
C  1.901    -1.3709     0.70932   0.3988     -1.45235   -0.773561 
C  2.4574   -2.30381    1.69068  -0.305806    1.47573    1.23069  
C  2.66985  -3.67987    1.57014  -0.34542     0.654845  -1.00943  
C  3.1493   -4.42457    2.60742   0.360307   -0.676052   0.618826 
C  3.446    -3.81112    3.81551  -0.280673    0.276219  -0.0755125
N  3.96704  -4.58933    4.90108   0.0608187  -0.863726   0.975491 
O  3.19078  -5.16763    5.64709   0.078842    0.508928  -0.650493 
O  5.17088  -4.65563    5.02294   0.075411    0.242828  -0.221651 
C  3.23572  -2.4471     3.98331   0.163832   -0.192233  -0.171912 
C  2.72377  -1.71382    2.93177   0.465238   -0.0978865  0.576728 
C  1.42304   1.95353   -0.429969 -0.0674055   0.321823  -0.352442 
C  0.939057  2.82325   -1.38829  -0.20878    -0.611277  -0.0670389
H -0.533532  1.85342   -4.69499   0.116958   -0.129574   0.0335334
H -0.792996  3.48451   -5.32659  -0.00730416 -0.0668577  0.631889 
H -2.0881    2.64036   -4.43295  -0.522168   -0.116173  -0.471416 
H -0.465315  4.9963    -1.98847  -0.213202   -0.255526  -0.357295 
H -0.792198  5.37641   -3.68083   0.0136395  -0.500733   0.0086285
H -2.05149   4.65533   -2.66545  -0.674885    0.151267   0.0449416
H -1.57356   0.879448  -2.57584   0.129509    0.0135983 -0.254291 
H -0.690375 -0.607032  -0.915034 -0.119832   -0.454932   0.0391849
H  1.63638   0.431585   1.7543    0.0609618   0.128933  -0.138865 
H  1.88159  -1.91491   -0.226784 -0.553507    0.478023  -0.533284 
H  2.46356  -4.16656    0.632737 -0.0632916  -0.0435407 -0.199854 
H  3.32959  -5.49561    2.50985  -0.127228    0.324682  -0.0781962
H  3.52483  -1.98302    4.90667  -0.0930335   0.130455   0.227927 
H  2.58182  -0.645731   3.0673    0.0440189  -0.348282   0.0172034
H  2.29302   2.24172    0.154659 -0.234145    0.040202  -0.0495801
H  1.43268   3.75804   -1.52509   0.080034    0.502726  -0.0541909
36
Energy=-232.950550237 Properties=species:S:1:pos:R:3:forces:R:3
C -3.94599   2.50917     0.502434 -0.0599688  0.0506131 -0.193702 
N -3.264     1.59394     1.37607  -0.772837   0.518544  -0.0716695
C -4.03922   1.01677     2.43018   0.0580461  0.405908   1.16213  
C -2.05526   1.06263     1.02388   0.936071  -0.454854  -0.490422 
C -1.77633   0.703624   -0.310033  0.302634  -0.377347   0.500096 
C -0.554664  0.164341   -0.659331  0.729972  -0.0876503  0.373457 
C  0.479326 -0.0142186   0.273823 -0.484343   0.472104   0.992218 
C  1.84155  -0.530535    0.152888  0.362126  -0.378951  -1.81302  
C  2.78943  -0.00753622 -0.637772  0.576321   1.18216   -0.132515 
C  4.13854  -0.477816   -0.953988 -0.383008  -1.50079    0.383753 
C  5.29523   0.270561   -1.1889   -1.05364    0.56668    0.206007 
C  6.48712  -0.324917   -1.4808    0.916479  -0.238844  -0.212388 
C  6.56885  -1.70825    -1.54036  -0.335479   0.0108276  0.208804 
N  7.82948  -2.32894    -1.82512   1.12669   -0.690203   0.154273 
O  8.55986  -2.66059    -0.903111 -0.737847   0.382448  -0.218124 
O  8.1128   -2.51254    -2.98895  -0.244214   0.164174  -0.130118 
C  5.43929  -2.49046    -1.32786   0.287781   0.211486   0.0740218
C  4.23534  -1.87013    -1.061     0.316573  -0.41276    0.220556 
C  0.191594  0.333142    1.59922  -0.382886   0.279406   0.1117   
C -1.0339    0.851802    1.97092  -0.0617003  0.0459529 -0.610316 
H -3.84035   2.18581    -0.526567 -0.12166    0.130236  -0.335504 
H -3.58165   3.553       0.56456   0.0123035 -0.412217   0.196056 
H -4.99789   2.48461     0.767822 -0.130718   0.231598  -0.13673  
H -3.80618   1.52499     3.38515  -0.153571  -0.121282  -0.0062247
H -5.13184   1.09714     2.30118   0.502419   0.0114483 -0.30362  
H -3.78421  -0.0239135   2.55392   0.0615933 -0.444653   0.0215314
H -2.55378   0.710393   -1.05758   0.0367087  0.214592  -0.0176055
H -0.406716 -0.167101   -1.66423   0.144006  -0.0585539 -0.461192 
H  2.00975  -1.48569     0.634271  0.115095   0.0868844  0.209281 
H  2.69531   0.968633   -1.09695  -0.774877   0.196801   0.0925205
H  5.25221   1.34405    -1.12622  -0.0646568  0.192829   0.0385539
H  7.39354   0.257408   -1.64951  -0.345295  -0.0704499  0.0507806
H  5.53656  -3.55913    -1.32271  -0.0779856 -0.231594  -0.132366 
H  3.36358  -2.49111    -0.877313  0.156807   0.189737  -0.114959 
H  0.981426  0.258021    2.34234  -0.215878  -0.0934349 -0.077581 
H -1.17174   1.16151     2.98152  -0.24106    0.029156   0.462319 
36
Energy=-233.548340563 Properties=species:S:1:pos:R:3:forces:R:3
C -1.29217  -3.0135     -4.15135    0.140898  -0.238067  -0.0951326 
N -1.7962   -2.60845    -2.86765   -0.4578     0.242078  -0.681154  
C -2.93895  -3.31802    -2.38252   -1.01594    0.631064   0.501432  
C -1.04633  -1.8212     -2.03982    0.538863   0.430479   0.519706  
C  0.349887 -1.986      -1.94265   -0.0762342  0.263944   0.56776   
C  1.1018   -1.18995    -1.10227   -0.362332   0.10553    0.00479919
C  0.531603 -0.15744    -0.340299  -0.0112201 -0.129831   0.0939825 
C  1.25465   0.691601    0.586673   0.0870511 -0.0126788 -0.112307  
C  2.58561   0.773679    0.724407   1.82996   -0.257177  -0.296939  
C  3.42457   1.57546     1.61636   -1.85171    0.440586   0.592275  
C  4.72975   1.3203      2.046     -0.25755   -0.636513  -0.805983  
C  5.35992   2.13065     2.94412    0.597405   0.187089   0.4371    
C  4.70286   3.24481     3.44487    0.0610359  0.0965213  0.289701  
N  5.37294   4.1039      4.37679    0.450206  -0.0477505  0.270218  
O  6.27264   3.64863     5.06731   -0.296687  -0.210664  -0.416303  
O  5.02338   5.26296     4.43029   -0.337737   0.27865   -0.0700104 
C  3.3985    3.52756     3.05551    0.0913203 -0.0267815 -0.322346  
C  2.7662    2.68123     2.16699    0.0787903  0.786329   0.353958  
C -0.857292 -0.00694937 -0.432244  -0.197968   0.0707255 -0.264929  
C -1.62852  -0.810418   -1.24996    0.698651   0.0261273 -0.0355164 
H -0.225248 -3.19365    -4.08969    0.206595  -0.0920426 -0.221202  
H -1.46098  -2.27478    -4.95879   -0.116072  -0.108422   0.45074   
H -1.78673  -3.94335    -4.41269    0.0446715 -0.105238  -0.259916  
H -3.42822  -2.74989    -1.56863    0.267505  -0.20275   -0.313341  
H -3.72136  -3.50277    -3.13792    0.479218   0.211351   0.0245129 
H -2.63181  -4.26533    -1.96824    0.0649834 -0.644509   0.195273  
H  0.840802 -2.82382    -2.41207   -0.0140951  0.0990703 -0.19953   
H  2.14514  -1.39447    -0.996601   0.407018  -0.0464776 -0.0140206 
H  0.610944  1.29381     1.21542    0.0319729 -0.0534752  0.0817887 
H  3.27431   0.236757    0.0840815 -0.430696  -0.602657  -0.336478  
H  5.25986   0.471099    1.65104    0.0465433 -0.186562  -0.10872   
H  6.38356   1.94096     3.26866   -0.328603  -0.0108362 -0.10041   
H  2.92934   4.42475     3.41114   -0.151044   0.112655   0.189985  
H  1.75445   2.92222     1.85457    0.26854   -0.0775696  0.086525  
H -1.33056   0.812946    0.102073   0.0119353 -0.230632  -0.0127612 
H -2.67127  -0.604689   -1.33103   -0.497477  -0.0615638  0.00724299
36
Energy=-232.523230917 Properties=species:S:1:pos:R:3:forces:R:3
C  5.94188   -2.44812   -2.53214     -0.306572   0.11098    -0.525591 
N  5.6028    -1.40471   -1.60364      0.78776   -0.419168    0.136519 
C  6.64189   -0.470826  -1.2989       0.195246   0.458907    1.11583  
C  4.29764   -1.13735   -1.29962     -0.951671   0.258995    0.0206807
C  3.28717   -1.22597   -2.27794     -0.106521   0.189986    0.517957 
C  1.9709    -0.951578  -1.96576     -0.607575   0.307767    0.682593 
C  1.56442   -0.615465  -0.664373     0.839926   2.5806      1.88005  
C  0.343973   0.0738036 -0.104608    -0.915074  -1.93328    -1.70242  
C -0.0122925  0.825237   0.946857     1.48443   -0.524267    0.035594 
C -1.34259    1.13685    1.46314     -1.25201    0.0482964  -1.21663  
C -2.0334     0.40638    2.4339       1.07404   -0.195422   -0.222886 
C -3.31628    0.711606   2.78241     -0.92697    0.0641708   0.420978 
C -3.9602     1.77748    2.17159      0.20796    0.230029   -0.105486 
N -5.30005    2.10998    2.55866     -0.832431   0.625463    0.227723 
O -5.54694    3.23238    2.97434      0.590599  -0.42625    -0.34567  
O -6.14618    1.2508     2.43886      0.139277  -0.340985    0.0315881
C -3.31507    2.52152    1.19019      0.019519   0.00417248  0.498237 
C -2.02661    2.18127    0.830156     0.0443124  0.282418    0.0747003
C  2.57467   -0.517389   0.299945     1.12825   -0.593008    0.0455022
C  3.90037   -0.765119  -0.000332328 -0.425703  -0.396411   -0.314097 
H  7.0177    -2.48877   -2.65679      0.101447   0.0101837   0.0194696
H  5.49313   -2.31712   -3.53594      0.159582  -0.043074    0.295757 
H  5.60499   -3.39094   -2.11367     -0.113637  -0.314144   -0.103486 
H  6.41005    0.0707647 -0.362153     0.012879  -0.226778   -0.390124 
H  7.63779   -0.92179   -1.15141     -0.494073  -0.155611   -0.142017 
H  6.71212    0.266601  -2.08288      0.232534   0.483379   -0.461679 
H  3.53631   -1.37155   -3.31719      0.0333825 -0.269419    0.0679847
H  1.24478   -0.95378   -2.74952     -0.348648  -0.0115253  -0.367267 
H -0.419188  -0.368713  -0.732386    -1.1668     0.379908    0.216122 
H  0.709205   1.33616    1.57217      0.564888  -0.213451   -0.0180275
H -1.54017   -0.410665   2.93122      0.137054  -0.138983    0.0194199
H -3.85107    0.151773   3.55035      0.220983   0.0859238  -0.247961 
H -3.81078    3.37612    0.771304    -0.110449   0.100915   -0.216316 
H -1.52513    2.78117    0.0765247   -0.0402324 -0.227837    0.080325 
H  2.2956    -0.309675   1.32984      0.169137   0.0870244  -0.270213 
H  4.61563   -0.741707   0.789662     0.455169   0.120497    0.262839 
36
Energy=-233.309492097 Properties=species:S:1:pos:R:3:forces:R:3
C  1.34862    1.13682  -5.59866   -0.431383  -0.238377    0.0151179 
N  1.14808    2.02369  -4.48555    0.0154354  0.291204    0.11714   
C  0.682437   3.3456   -4.7707    -0.611379   0.454883   -0.312853  
C  1.0938     1.54022  -3.20856   -0.21112   -0.646306    0.924499  
C  0.48664    0.30112  -2.92221   -0.0313109  0.427702    0.446008  
C  0.431915  -0.180681 -1.62985    0.361855   0.206818    0.629879  
C  1.00804    0.506766 -0.549436   0.387944   0.803195   -0.530094  
C  1.08937    0.173044  0.867648  -0.751813  -1.56965     0.28247   
C  1.53036   -0.997715  1.34932    1.02173   -0.155534   -0.18845   
C  1.58911   -1.4802    2.72837   -1.08216    0.466256    0.552754  
C  2.7139    -1.87136   3.45983    0.161619   0.230147   -0.999151  
C  2.61752   -2.28564   4.75578    0.284923  -0.207003    0.796643  
C  1.37838   -2.31571   5.37823   -0.3875    -0.0860509   0.111225  
N  1.27849   -2.72886   6.74751   -0.334701  -0.382237    0.402763  
O  0.251998  -3.26376   7.13959    0.170905   0.364588   -0.520811  
O  2.23961   -2.5441    7.46207    0.367294   0.110488   -0.00583825
C  0.231664  -1.94907   4.68286    0.213832  -0.0262499  -0.0478963 
C  0.34422   -1.55891   3.36352   -0.280147   0.266185    0.403813  
C  1.5989     1.74258  -0.838865   0.114382   0.145968   -0.43362   
C  1.6415     2.25128  -2.12277   -0.15334   -0.601171   -0.0527858 
H  1.31279    1.70031  -6.52373    0.0118462  0.107444   -0.0832813 
H  0.594394   0.329134 -5.66906    0.222898   0.276187    0.0285027 
H  2.33423    0.693672 -5.50003    0.163894  -0.262706   -0.0708607 
H -0.223547   3.29628  -5.4042     0.0995641  0.021425    0.121884  
H  0.409984   3.96168  -3.89711    0.315537  -0.630963   -0.136569  
H  1.43747    3.86808  -5.33665    0.343999   0.461085   -0.24637   
H -0.0694667 -0.22909  -3.67912    0.2288    -0.0543908  -0.105697  
H -0.103549  -1.08558  -1.44011   -0.136606  -0.449963    0.112119  
H  0.638235   0.894286  1.53744    0.208238   0.0642823   0.0845511 
H  2.03936   -1.72911   0.734024  -0.0847232  0.211842   -0.647183  
H  3.68475   -1.8341    2.997      0.13966    0.0327041  -0.143414  
H  3.49628   -2.57679   5.33213   -0.236748   0.0855443  -0.22279   
H -0.708419  -1.92556   5.1998    -0.224909  -0.140764    0.0464692 
H -0.555181  -1.25592   2.8357     0.227988  -0.0564423   0.00535398
H  2.10066    2.28189  -0.0394311 -0.1925    -0.00424607 -0.153646  
H  2.16452    3.16437  -2.2929     0.0879937  0.484107   -0.179882  
36
Energy=-233.615312809 Properties=species:S:1:pos:R:3:forces:R:3
C  4.77574   2.57257    3.74883  -0.134649    0.0333898   0.127718  
N  4.72996   1.22272    3.25707   0.484161   -0.0987525  -0.651088  
C  5.40671   0.216122   4.01485  -0.0159271  -0.431451    0.568213  
C  3.83578   0.866642   2.28701  -0.838655   -0.173063   -0.624592  
C  2.53293   1.40328    2.26247  -0.0544231  -0.428787   -0.244958  
C  1.63291   1.03741    1.28195   0.365451   -0.261954   -0.0528035 
C  1.97404   0.155507   0.24384  -0.224633   -0.15008     0.59857   
C  1.03057  -0.3144    -0.754799  0.0805976   0.371122   -0.211025  
C -0.283143 -0.0618148 -0.841504  0.32995     0.689992   -0.19046   
C -1.18527  -0.465257  -1.91416  -0.349708   -0.64034    -0.104105  
C -1.06045  -0.0997492 -3.25729   0.718971    0.21442     0.469205  
C -1.92943  -0.551399  -4.20666  -0.286404   -0.0594469  -0.789183  
C -2.96262  -1.40295   -3.84444  -0.165902    0.00314235 -0.150053  
N -3.86384  -1.88829   -4.84831   0.0245476  -0.0615554  -0.52723   
O -3.67536  -1.58599   -6.01733   0.19692     0.114021    0.493469  
O -4.77884  -2.59766   -4.49046  -0.219136   -0.157649    0.249379  
C -3.1322   -1.77999   -2.51703   0.238075    0.0828825  -0.0363454 
C -2.26009  -1.29126   -1.56513  -0.180364   -0.24728     0.0743496 
C  3.26575  -0.383225   0.280905  0.201042    0.208971   -0.148816  
C  4.17163  -0.0466604  1.26838  -0.578255    0.407463   -0.0910092 
H  3.8738    2.78885    4.30945  -0.252175    0.330272    0.363837  
H  4.87137   3.34212    2.95838  -0.00609577 -0.624686    0.130079  
H  5.6265    2.64484    4.41853   0.0931181   0.176455    0.0394951 
H  4.90487   0.075332   4.99101   0.0435561  -0.0154982  -0.083622  
H  5.45757  -0.783747   3.5516   -0.201078    0.665545   -0.155323  
H  6.41145   0.550587   4.21975   0.541939   -0.0100357   0.0781834 
H  2.16585   1.99914    3.08315   0.18874     0.228399   -0.0699957 
H  0.631255  1.4047     1.33971  -0.349425    0.221246   -0.00645024
H  1.51151  -0.925094  -1.50852  -0.221023   -0.146311   -0.120189  
H -0.801105  0.587957  -0.147151  0.200162   -0.15056     0.382576  
H -0.251835  0.544012  -3.55708   0.168558    0.101745    0.0473311 
H -1.82412  -0.278891  -5.25728  -0.0265169  -0.031297    0.332146  
H -3.90294  -2.48374   -2.26759  -0.227168   -0.0326856   0.0911747 
H -2.38984  -1.60767   -0.53441   0.0879613   0.128583   -0.146507  
H  3.58577  -1.02982   -0.532245 -0.0578797  -0.0177485   0.220278  
H  5.16218  -0.43552    1.20636   0.425669   -0.238467    0.137752  
36
Energy=-232.723857543 Properties=species:S:1:pos:R:3:forces:R:3
C -2.24546   4.85331  -0.276574   0.200652    0.00775336 -0.320254  
N -2.31843   3.46642   0.093843  -0.0583757   0.233832    0.430841  
C -3.61702   2.87195   0.17172   -0.736656    0.565308    0.395036  
C -1.20451   2.67632   0.0456532  0.929227   -0.653498   -0.278438  
C -0.246549  2.82653  -0.976971  -0.00221881 -0.348837    0.374819  
C  0.875126  2.02335  -1.02236    0.393905   -0.612629    0.464493  
C  1.1424    1.05438  -0.0418252 -1.91361    -2.38078    -0.082453  
C  2.03922  -0.151304 -0.100141   1.52952     1.68866    -0.426439  
C  1.99798  -1.48408   0.0382911 -1.5014     -0.351017    0.3195    
C  3.06228  -2.4865    0.0982536  1.35124     1.46377    -0.373929  
C  3.11876  -3.63753   0.88891   -1.05822     0.551642   -0.0547076 
C  4.21962  -4.44266   0.904943   0.44994    -0.769888    0.00461115
C  5.31452  -4.12704   0.11412   -0.00185444 -0.0300741  -0.0646579 
N  6.46089  -4.98803   0.120908   0.425012   -0.741027   -0.170677  
O  6.30932  -6.19101  -0.0320604 -0.425509    0.576566    0.195336  
O  7.54854  -4.47444   0.2683     0.0689052   0.364304   -0.0549871 
C  5.30632  -2.98333  -0.676311  -0.097591   -0.177186    0.104424  
C  4.1947   -2.16506  -0.659137   0.463993   -0.206873   -0.334228  
C  0.180921  0.902059  0.964403  -0.533296    0.518204    0.362923  
C -0.959331  1.6809    1.01184    0.593083    0.398003   -0.245962  
H -2.47697   4.96139  -1.3298    -0.138675    0.349485   -0.501818  
H -1.25657   5.31978  -0.101441  -0.448801   -0.567566    0.0986051 
H -2.99525   5.38513   0.300059  -0.0686087   0.22274     0.0979785 
H -4.31582   3.585     0.649014   0.226308   -0.20353    -0.110074  
H -4.07469   2.59702  -0.793618   0.355551    0.070586   -0.0428858 
H -3.58281   1.99402   0.797362   0.0288311  -0.326099    0.0788618 
H -0.435979  3.47161  -1.82035    0.0240162   0.24563     0.176474  
H  1.53951   2.11361  -1.85423    0.307867    0.0318704  -0.374363  
H  2.994     0.349628 -0.199172   0.986237   -0.672966   -0.0849452 
H  1.06929  -2.03909   0.0842523 -0.660953    0.516682    0.275951  
H  2.2693   -3.9066    1.49239   -0.17717     0.0290089   0.127199  
H  4.25903  -5.34903   1.51001   -0.0853963   0.30682    -0.142179  
H  6.14036  -2.78832  -1.32275    0.222142    0.149023   -0.0350974 
H  4.19111  -1.28481  -1.29511   -0.0573519  -0.185875    0.176139  
H  0.374741  0.198571  1.77016   -0.161964    0.00524916 -0.256231  
H -1.6215    1.5665    1.83929   -0.428772   -0.0672924   0.271131  
36
Energy=-233.483872497 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0753605  4.38936   3.64382    0.131994   -1.00382    -0.0961668 
N  0.56662    4.36109   2.26813   -0.768103    0.00832327  1.26221   
C  0.794283   5.61104   1.61938    0.587488    0.334221   -0.793434  
C  0.823526   3.16954   1.63239   -0.253447   -0.231477    0.266141  
C -0.079382   2.0751    1.67223    0.525321    0.416947    0.0362282 
C  0.166902   0.912738  0.99999    0.920567   -0.284692   -0.119611  
C  1.38916    0.68584   0.321242  -0.822666    1.30278     0.64111   
C  1.61766   -0.506879 -0.407638   0.79725    -0.994111   -1.86553   
C  0.941012  -1.69511  -0.495572   0.342844    1.49937     0.588438  
C  1.18736   -2.78768  -1.37166    0.707254   -0.966745   -0.75437   
C  1.85557   -2.6564   -2.62355    0.187775   -0.396716    1.0468    
C  2.28116   -3.76339  -3.33176   -0.993486    0.170643    0.85539   
C  1.92628   -5.02596  -2.85886   -0.647907   -0.844349    0.703035  
N  2.35708   -6.21807  -3.53095    0.385661    0.449622    0.360662  
O  2.82939   -6.06585  -4.63956    0.00880591 -0.403981   -0.261308  
O  2.30064   -7.26983  -2.91375   -0.0777967   0.190776   -0.481594  
C  1.14764   -5.23023  -1.69299    0.32457     1.64833     0.0958549 
C  0.821531  -4.08977  -0.942437  -0.219562   -0.615134   -0.558508  
C  2.27142    1.79241   0.313261  -0.104304   -0.701091    0.0835445 
C  2.01952    2.99585   0.94495    0.363714   -0.777471   -0.663785  
H  0.82684    4.82209   4.3003     0.115946    0.408918   -0.00979128
H -0.0720739  3.36887   4.04265    0.127122    0.23715    -0.478788  
H -0.876254   4.88945   3.79064   -0.0977592   0.391197   -0.305625  
H  1.61285    6.24251   2.07869   -0.771276   -0.62019    -0.310811  
H  1.06975    5.3389    0.582038   0.129128    0.464279    0.407789  
H -0.1296     6.21763   1.52289    0.334728   -0.234958    0.409394  
H -0.971612   2.14436   2.25032   -0.491407    0.243926    0.172912  
H -0.526353   0.101228  0.979648  -0.495575   -0.134574    0.209471  
H  2.4595    -0.395723 -1.12633   -0.403737   -0.149186    0.479019  
H  0.195155  -1.90501   0.234424  -0.556075   -0.00308699  0.502065  
H  2.17315   -1.68103  -2.93746   -0.130836    0.219125   -0.144836  
H  2.81283   -3.61492  -4.23578    0.410238   -0.236487   -0.549785  
H  0.865408  -6.2324   -1.37709    0.163745    0.381341   -0.160538  
H  0.235429  -4.21135  -0.0222454  0.370935    0.107943   -0.426975  
H  3.23238    1.65237  -0.137599   0.352827   -0.0176809  -0.284985  
H  2.82287    3.72474   0.898845  -0.453976    0.140862    0.146385  
36
Energy=-232.56237447 Properties=species:S:1:pos:R:3:forces:R:3
C  3.89463   -1.38399    5.0145   -0.539257    0.411218  -0.352643  
N  3.25948   -2.1143     3.91996   1.11432     0.973169  -0.10166   
C  3.21033   -3.54083    3.96381  -0.750762   -0.826598   1.003     
C  2.74255   -1.44413    2.83662   0.312141    0.543239  -0.199971  
C  3.449     -0.40543    2.17582  -0.607473   -0.331367   0.538368  
C  2.94359    0.222118   1.07383  -1.299       0.0742065 -0.696355  
C  1.63696   -0.0428336  0.595669  0.261133   -2.45586   -0.278996  
C  1.20171    0.27114   -0.767198 -0.465136    2.90518   -0.553156  
C -0.0616894  0.58352   -1.1958    0.717054   -1.57578    1.23304   
C -0.619245   1.24836   -2.33977   1.05894     1.07802   -2.25172   
C -0.312616   2.63047   -2.50319   0.244439   -1.12715   -0.442438  
C -0.492309   3.26918   -3.71476  -0.630536   -1.06012    0.316279  
C -1.10729    2.5636    -4.74801  -0.485752   -0.616876  -0.0881316 
N -1.28578    3.18021   -6.03143  -0.062749   -0.533634  -0.262418  
O -0.34432    3.80266   -6.48028  -0.296878    0.251024   0.0372457 
O -2.33295    2.94521   -6.61326   0.431745    0.290507   0.103324  
C -1.56139    1.22804   -4.61635   0.633692    0.597651   1.25333   
C -1.26922    0.576971  -3.4076   -0.383416    0.302399   0.00446557
C  0.956086  -1.07373    1.28602   0.00773887  0.697249   0.0860583 
C  1.46968   -1.75659    2.37262  -0.59005     0.393668  -0.636223  
H  3.53091   -1.76366    5.9666    0.0797769  -0.3764     0.0927126 
H  3.59894   -0.318752   5.02115  -0.101363   -0.44068   -0.416055  
H  4.97958   -1.37519    5.00991   0.30699    -0.39245   -0.10974   
H  4.18283   -4.05499    4.22772  -0.851889    0.761258  -0.319501  
H  2.46412   -3.7202     4.76194   0.355173   -0.864815   0.0993662 
H  2.77956   -4.00983    3.05535   0.555906    0.60954    0.32041   
H  4.39526   -0.0874362  2.54802   0.513964   -0.0373212  0.213169  
H  3.48554    0.969      0.537153  0.521103    0.309306  -0.056281  
H  2.02203    0.677981  -1.39898  -0.458419   -0.283364   0.363889  
H -0.888057   0.135806  -0.695877 -0.472222   -0.402158   1.11573   
H  0.215616   3.13657   -1.71861  -0.0375914   0.0848906  0.262125  
H -0.208564   4.2861    -3.80029   0.16126     0.603756  -0.374435  
H -2.06618    0.725035  -5.43853   0.221534    0.232401   0.288089  
H -1.58867   -0.465105  -3.2769    0.334615    0.483362  -0.0630559 
H -0.0562111 -1.27254    0.99958  -0.301385   -0.241804  -0.243826  
H  0.799086  -2.4769     2.83114   0.502352   -0.0356622  0.116011  
36
Energy=-232.156253549 Properties=species:S:1:pos:R:3:forces:R:3
C  6.97238   0.483263  -0.988674  -0.819142    -0.944632   -0.0631707 
N  6.01904   1.07807   -0.0547646  1.6107      -1.25007    -0.528825  
C  6.51166   2.05472    0.861753  -0.174354     1.46577     0.121133  
C  4.69422   0.710914  -0.0592397 -0.0843481   -0.397177   -0.156344  
C  4.28031  -0.646156  -0.100085   0.155179     0.833664   -0.242322  
C  2.96222  -0.999185  -0.0592611 -1.31917      0.717544   -0.109465  
C  1.92762  -0.0324645 -0.0929982  1.1299       1.23445     1.57302   
C  0.547053 -0.270565   0.318425  -0.8234      -1.39156    -1.54795   
C -0.58407   0.157357  -0.325712   2.0379      -0.512108    3.7665    
C -1.84732  -0.458456   0.126176  -1.70981      0.409286   -1.69425   
C -2.61797  -0.513199   1.3237     1.26068      0.721512   -1.30673   
C -3.96205  -0.83106    1.30069    0.606212    -0.465118   -1.2018    
C -4.52564  -1.22845    0.0890382  0.55107      0.298893   -1.10407   
N -5.92652  -1.51475   -0.0363679 -0.653639    -0.00821618  1.05277   
O -6.2071   -2.69645   -0.0260475 -0.295724     0.167354   -0.359941  
O -6.72207  -0.588775  -0.0344338  0.583115    -0.618177   -0.197561  
C -3.78891  -1.32765   -1.11705    0.628026     0.45345     1.126     
C -2.45317  -0.897873  -1.07938   -1.19367     -0.768361    0.179612  
C  2.37592   1.30963   -0.0656058 -0.181154    -0.502905   -0.588508  
C  3.70532   1.68826   -0.0556362 -0.929359    -0.0792533  -0.0880374 
H  7.00973   1.05458   -1.91341    0.166793     0.411137   -0.0909724 
H  6.64187  -0.521948  -1.30885   -0.0477186    0.315677    0.260653  
H  7.97581   0.339917  -0.601633   0.000561556  0.317006    0.334966  
H  7.58861   2.35684    0.692375  -1.31282     -0.526947    0.0213378 
H  5.84807   2.92426    0.689777   0.688423     0.303339    0.379328  
H  6.36668   1.78768    1.92875    0.25277     -0.23668    -0.44324   
H  5.00788  -1.42045   -0.178612   0.433097    -0.31141     0.12677   
H  2.63883  -2.0163    -0.0379456  0.159109    -0.579268    0.00701953
H  0.405333 -1.16527    0.964171   0.239736     0.630028   -0.370148  
H -0.537449  1.06942   -0.872725  -0.415032     0.0239686  -0.672352  
H -2.18333  -0.144644   2.23254    0.192729    -0.0453522   0.233069  
H -4.50367  -0.815701   2.21084   -0.543426     0.0360907   0.410588  
H -4.26094  -1.67374   -2.03423    0.130342     0.139367    0.34342   
H -1.85667  -0.942019  -1.99986   -0.35553      0.148644    0.497828  
H  1.63465   2.07784   -0.147376  -0.2929       0.308164    0.193023  
H  3.88669   2.75789   -0.0977475  0.324856    -0.298117    0.138647  
36
Energy=-232.085512613 Properties=species:S:1:pos:R:3:forces:R:3
C  5.03793   2.81952  -3.46839   -0.477405   -1.07653    0.0355122
N  4.89636   2.60313  -2.03025    0.4059     -0.405913  -0.533862 
C  5.81333   3.20521  -1.11498    0.852549    1.11479   -0.38292  
C  3.87438   1.83658  -1.52239   -0.441633   -0.479077  -0.450161 
C  3.53943   0.56444  -2.05539   -0.0616614   0.851055   0.237392 
C  2.55136  -0.206402 -1.51394   -1.08008     0.158416   1.04623  
C  1.72448   0.265504 -0.465282   1.72104     0.826895   0.82281  
C  0.910697 -0.567612  0.411976  -1.96842    -1.23408   -1.21989  
C -0.404166 -0.360473  0.737091   2.2623     -0.325047   3.08677  
C -1.09981  -1.32534   1.69967   -1.0311     -0.130704  -2.27885  
C -1.93205  -1.1141    2.83709    0.75064     0.45724   -1.63427  
C -2.99971  -1.94629   3.11219    0.958304   -0.639691  -0.783563 
C -3.17094  -3.08295   2.3233     0.414115   -0.115314  -1.10861  
N -4.29197  -3.96212   2.4988    -0.579121    0.240192   1.02106  
O -4.01615  -5.05157   2.95952   -0.311694   -0.157816  -0.376387 
O -5.41664  -3.53579   2.28975    0.746182   -0.317706  -0.0222262
C -2.30304  -3.42974   1.25852    0.386833    1.10973    0.775525 
C -1.29204  -2.50912   0.941241  -0.419196   -1.0686     0.768243 
C  2.07752   1.54241   0.0325272 -0.537977   -0.305228  -0.537364 
C  3.10644   2.31799  -0.468036  -0.700247   -0.322555   0.378815 
H  4.30887   3.54394  -3.82422   -0.0269458   0.435898   0.0767585
H  4.79594   1.8988   -4.03045    0.108581    0.134733   0.338099 
H  6.0315    3.10026  -3.80188    0.122321    0.163913   0.411057 
H  6.36694   2.51811  -0.407029  -0.796869    0.433474  -0.826394 
H  6.53201   3.68959  -1.80411    0.197508   -0.151268   0.759174 
H  5.35824   4.03811  -0.540539   0.126415   -0.446746   0.0260222
H  4.05656   0.194691 -2.91032    0.400617   -0.163369  -0.313804 
H  2.32319  -1.18568  -1.87243    0.127      -0.436465  -0.402175 
H  1.25733  -1.61917   0.519881   0.0381725   0.818154   0.048454 
H -0.766326  0.640381  0.756783  -0.46483     0.44974   -0.312281 
H -1.82265  -0.20294   3.39256    0.126327    0.172142   0.196005 
H -3.61672  -1.72352   3.94383   -0.562266   -0.0195015  0.399145 
H -2.45427  -4.34408   0.688503  -0.00628519  0.347387   0.206459 
H -0.612283 -2.73509   0.109426  -0.539698    0.217856   0.368905 
H  1.44785   1.9679    0.786714  -0.117669    0.0729486  0.445657 
H  3.21142   3.30096  -0.0191378  0.378286   -0.20896   -0.265336 
36
Energy=-232.145235577 Properties=species:S:1:pos:R:3:forces:R:3
C -4.25601  -2.18525  -0.23674   -0.249772   1.52771    -0.15959  
N -3.3366   -1.7364    0.807496  -1.28109   -0.0267434  -1.28025  
C -3.7349   -1.86613   2.17199    0.231671  -1.03933     1.03896  
C -2.10372  -1.22508   0.478067   0.0682358  0.180374   -0.379284 
C -1.93395  -0.230138 -0.519883  -0.0467714 -0.796382    0.327538 
C -0.709698  0.301431 -0.806738   1.2814    -0.449774    0.27056  
C  0.477448 -0.190406 -0.211025  -0.678632   0.591103    2.13731  
C  1.7039    0.615087 -0.168978   0.500931  -0.721352   -2.12353  
C  2.99321   0.221297  0.0761373 -2.96392    2.85881     0.750963 
C  4.03913   1.20299  -0.292654   2.05579   -1.22913    -0.165305 
C  4.48322   2.48326   0.148529  -0.849184  -1.76882     0.183298 
C  5.76149   2.93324  -0.119193  -0.479252  -1.08405    -0.921866 
C  6.57322   2.16024  -0.948183  -0.442513  -0.613297   -0.219252 
N  7.92162   2.578    -1.20828    0.537597  -0.281432   -0.722002 
O  8.75593   2.30941  -0.367423  -0.190514   0.381254   -0.180776 
O  8.14065   3.06665  -2.30535    0.0309779 -0.0826162   0.677634 
C  6.15168   0.940735 -1.53331   -0.662908   0.734728    0.807101 
C  4.8868    0.462571 -1.15679    1.03106    0.797199   -0.56054  
C  0.272702 -1.191     0.768683   0.180152  -0.00122136 -0.64663  
C -0.963187 -1.70738   1.11029    1.00261    0.184866   -0.127975 
H -3.74193  -2.30303  -1.18794    0.289734  -0.252292    0.156926 
H -5.0052   -1.39654  -0.43384   -0.0991476 -0.0263145   0.077468 
H -4.83558  -3.07571  -0.0167367  0.416146  -0.243765    0.407611 
H -4.82284  -2.13661   2.32364    1.27783    0.378586   -0.455191 
H -3.0906   -2.68765   2.54076   -0.616187  -0.0692033   0.674924 
H -3.4799   -0.992446  2.80639   -0.298733  -0.148661   -0.598997 
H -2.77525   0.110505 -1.07777   -0.533815   0.174514   -0.0969212
H -0.574748  1.08568  -1.51829   -0.27223    0.382319   -0.379745 
H  1.60679   1.5231   -0.804311   0.0429616 -0.450222    0.580025 
H  3.15426  -0.5757    0.763244   0.631278  -0.468302   -0.153956 
H  3.86851   3.03272   0.834784  -0.25696    0.167192    0.0514237
H  6.06099   3.87284   0.267352   0.414318   0.493915    0.199906 
H  6.80636   0.384864 -2.20129   -0.193724   0.225164    0.253412 
H  4.53455  -0.48921  -1.57522    0.241957   0.476075    0.337072 
H  1.14237  -1.63575   1.20708    0.298261  -0.0479874   0.328146 
H -0.947709 -2.51467   1.83611   -0.417559   0.247074   -0.0884795
36
Energy=-232.852933821 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91423   -1.37538    0.198081   0.00486629  0.349107   -0.754537  
N  6.09584   -0.19792    0.480092   0.643711   -1.32711    -0.350886  
C  6.71998    1.01269    0.90544    0.128157    0.764511    0.59866   
C  4.73334   -0.252564   0.305293  -0.0762189  -0.420026    0.00283389
C  3.94949   -1.34199    0.767191   0.40472     0.387594   -0.552304  
C  2.59174   -1.36362    0.626802  -0.553997    0.550141   -0.833671  
C  1.89796   -0.358936  -0.0910894  0.141718    1.76949     2.03522   
C  0.458329  -0.193064   0.15605   -0.0418455  -1.79605    -1.9077    
C -0.454139   0.723854  -0.295762   1.35691    -1.54095     0.969192  
C -1.84741    0.431573  -0.418983  -1.18149     0.785222    0.154242  
C -2.55122   -0.757106  -0.0687675  0.511828    1.07955     0.175728  
C -3.93185   -0.796359  -0.0479294  0.777594    0.943831   -0.517986  
C -4.63085    0.319503  -0.506101   0.041343    1.02536     0.0527605 
N -6.06372    0.383442  -0.4439     0.0483784  -1.12956    -0.182551  
O -6.60305    0.737244  -1.47307   -0.428793    0.397418    0.185603  
O -6.629     -0.0227028  0.559012   0.265598    0.330236   -0.423512  
C -3.99717    1.48802   -0.996302   1.09431    -0.928185    0.470035  
C -2.59716    1.53357   -0.905806  -1.14317    -0.0985497  -0.406519  
C  2.71174    0.704444  -0.549266  -0.272243   -0.351686   -0.209855  
C  4.08125    0.770629  -0.373668  -1.07014     0.17034    -0.347323  
H  7.96313   -1.08834    0.216821   0.00927823  0.00507028  0.305389  
H  6.75661   -1.74444   -0.832042  -0.268494    0.224997    0.151659  
H  6.75584   -2.23981    0.834386  -0.113697    0.123551    0.463599  
H  6.68184    1.87338    0.172268   0.055969   -0.897785    0.58899   
H  6.18275    1.28827    1.83359    0.228121    0.507395   -0.333251  
H  7.77013    0.84187    1.21978   -0.569331    0.031976   -0.474193  
H  4.42274   -2.17905    1.22591    0.332863   -0.2675      0.339226  
H  1.98517   -2.15193    1.01435    0.0206682  -0.499148    0.331324  
H  0.0347293 -1.19391    0.393622   0.149197    0.701467    0.0875074 
H -0.130662   1.72802   -0.438163   0.066182    0.449598   -0.495049  
H -1.99851   -1.58102    0.33917    0.0779686  -0.248744   -0.100637  
H -4.41037   -1.68914    0.261782  -0.546875   -0.380167    0.240283  
H -4.58116    2.3242    -1.3752     0.166059   -0.343763    0.174174  
H -2.07279    2.43129   -1.25819   -0.283128   -0.466082    0.294044  
H  2.24405    1.4599    -1.14666   -0.210483    0.384549   -0.0786748 
H  4.57118    1.62092   -0.838145   0.234465   -0.2861      0.348179  
36
Energy=-232.17086079 Properties=species:S:1:pos:R:3:forces:R:3
C -3.64665  -1.10507    3.10411    -0.950211   -0.960196   -0.253574 
N -3.0452   -1.62006    1.87458    -0.302173    1.13572     1.11613  
C -3.66892  -2.67011    1.13683    -0.0677118  -0.729635   -0.343612 
C -1.89268  -1.03193    1.41007     0.326888    0.274053    0.113134 
C -0.788918 -0.7471     2.25576    -0.820089    0.0400537  -0.385499 
C  0.366881 -0.203495   1.77382    -0.130602    0.774126   -0.939554 
C  0.490902  0.217059   0.427024   -0.518102   -2.95628     0.0416782
C  1.87497   0.431695   0.00889617  0.029718    2.35598    -1.06221  
C  2.69775   0.0671459 -1.02435    -1.46302     0.862115    3.64415  
C  3.88295   0.879496  -1.25228     1.22755    -0.493236   -1.7263   
C  4.84005   1.53113   -0.421433   -1.15285    -1.2597     -0.504841 
C  6.045     1.97946   -0.926631   -1.11227    -0.192389   -0.990316 
C  6.25458   1.89924   -2.3026     -0.646303   -0.353798   -0.281582 
N  7.51642   2.30921   -2.8507      0.141355    0.392409   -0.915891 
O  8.35546   1.44553   -3.0098     -0.0816633   0.395475    0.212605 
O  7.60107   3.46859   -3.22353     0.212253   -0.578031    0.361602 
C  5.29305   1.38663   -3.20812    -0.109109   -0.0644754   1.31175  
C  4.12445   0.845008  -2.65013     1.01898     0.802062   -0.42995  
C -0.632808 -0.0694963 -0.384213    0.868999    0.406984    0.127351 
C -1.79353  -0.665141   0.0726166   0.713391    0.520927   -0.402425 
H -3.51042  -1.83876    3.89536     0.234788   -0.0429676   0.444864 
H -4.74409  -1.03591    2.98997     0.240396    0.0191765  -0.274925 
H -3.33715  -0.124821   3.45128     0.531086   -0.083653   -0.42073  
H -4.16479  -2.36439    0.167082    0.385494   -0.175741    0.937295 
H -2.85002  -3.38567    0.928521   -0.456237    0.0761565  -0.402635 
H -4.39321  -3.23392    1.76001     0.251509    0.601238   -0.304953 
H -0.85601  -0.94553    3.30036    -0.134432   -0.305149    0.473277 
H  1.22245  -0.0312939  2.38856     0.206275   -0.0753515   0.539368 
H  2.14167   1.39369    0.49983     0.506091   -0.536726   -0.162765 
H  2.55925  -0.892536  -1.46376     0.0189461  -0.0787418  -0.745613 
H  4.68757   1.52647    0.640385   -0.141057    0.103126    0.239625 
H  6.74335   2.41789   -0.26177     0.598411    0.216393    0.228757 
H  5.48468   1.3724    -4.27904    -0.0259631   0.00581934  0.394554 
H  3.36517   0.421044  -3.32005     0.482837    0.156509    0.393231 
H -0.611206  0.279856  -1.39604     0.117928   -0.0169347  -0.472283 
H -2.58907  -0.760786  -0.660011   -0.00110382 -0.235322    0.440283 
36
Energy=-232.661931723 Properties=species:S:1:pos:R:3:forces:R:3
C  2.94607  -3.39208   -4.4605   -0.00805368  0.451659   -1.22779  
N  2.69546  -1.96517   -4.26333   0.173462   -0.572646    1.23857  
C  2.9168   -0.991721  -5.28529   0.221936   -0.571033   -1.38888  
C  2.22595  -1.53694   -3.04425  -0.00710044 -0.298961    0.56089  
C  2.78223  -1.97973   -1.81579  -0.531791    0.0298215  -0.603563 
C  2.33628  -1.51303   -0.612893 -1.10955     0.189022    0.0498674
C  1.21652  -0.651425  -0.513494  2.08373     1.71001    -1.17221  
C  1.10837   0.0477613  0.768928 -2.70082    -0.897102    1.13316  
C  0.77395   1.30397    1.20204   0.601615   -1.15651    -1.58052  
C  0.226213  1.72524    2.44543  -0.00216517 -0.184847    1.81012  
C -0.656162  0.899359   3.20061   1.10092     0.358119    0.0222136
C -0.983253  1.2024     4.50801   0.335517    0.782739   -0.995035 
C -0.534165  2.41138    5.03748   0.426157    1.13866    -0.064708 
N -0.817883  2.77413    6.39629   0.474539   -0.406413   -0.211693 
O -1.55962   2.03106    7.00696  -0.185123    0.23165     0.362361 
O -0.230128  3.73924    6.85827  -0.482927   -0.247685    0.0557381
C  0.235252  3.3459     4.30131  -0.0558895  -1.30317    -1.05077  
C  0.636432  2.95943    3.01289  -0.513229    0.416588    0.419458 
C  0.678292 -0.241084  -1.75642  -0.0557895   0.00369053  0.761088 
C  1.14688  -0.662045  -2.98686  -0.548716    0.333189    0.848201 
H  3.88533  -3.5077    -4.99654   0.393158   -0.140985    0.148532 
H  2.19403  -3.83136   -5.14143  -0.142267    0.257014    0.13119  
H  2.9395   -4.03103   -3.58362   0.0533604   0.591238    0.27854  
H  3.55899  -0.0982004 -5.02263  -0.699014   -1.09011     0.112328 
H  3.41795  -1.59545   -6.06656   0.0817548   0.732829   -0.0125685
H  1.97235  -0.643184  -5.7515    0.311624    0.0927058   0.314289 
H  3.56098  -2.70678   -1.81766   0.510029   -0.217681   -0.148081 
H  2.77894  -1.79856    0.315593  0.447345   -0.297578    0.229578 
H  0.907251 -0.766166   1.50013   0.376529    0.615411    0.169285 
H  1.04013   2.13449    0.591605  0.0982139   0.45473    -0.777558 
H -0.939015 -0.0540299  2.7984   -0.186628   -0.0990522  -0.205827 
H -1.6076    0.535055   5.04356  -0.30084    -0.246221    0.613506 
H  0.537614  4.29317    4.74294  -0.124686   -0.412713   -0.123113 
H  1.25004   3.6501     2.42001  -0.233357   -0.435477    0.29462  
H -0.204323  0.364582  -1.7346   -0.249347    0.409445    0.0406438
H  0.587347 -0.306061  -3.8465    0.44739    -0.22034    -0.0318469
36
Energy=-231.957947735 Properties=species:S:1:pos:R:3:forces:R:3
C  4.70942    2.17544   4.17999  -0.265144    1.63594   -0.108122 
N  4.52927    2.38668   2.74405  -0.387248   -0.172184   0.724374 
C  5.29653    3.34303   2.01071   1.29189     0.452932   0.634033 
C  3.62164    1.61292   2.06035  -0.624468   -0.50291    0.158981 
C  2.29732    1.40239   2.52563   0.920978   -0.0889448 -0.187319 
C  1.39192    0.668234  1.81505   0.404905   -0.898915  -0.714526 
C  1.75288   -0.023685  0.633078  0.67169     3.09819   -0.305793 
C  0.597683  -0.46969  -0.134958 -0.803978   -3.11116   -1.56359  
C  0.0259212 -0.270233 -1.36409  -0.59793     1.58387    1.27192  
C -1.15851   -0.812798 -2.09859   0.776802   -2.54552    0.961571 
C -0.955946  -1.15586  -3.46688  -0.0527697  -0.054022   1.0916   
C -1.6667    -2.17797  -4.06542  -0.422802    0.872555   0.990283 
C -2.68758   -2.78673  -3.33681  -0.223919   -0.317521   0.812551 
N -3.40428   -3.90889  -3.87437  -0.248804    0.850409  -0.645244 
O -4.40239   -4.22881  -3.26064  -0.0390224  -0.663275  -0.194326 
O -3.04683   -4.36381  -4.94936  -0.0865479  -0.0833317  0.581845 
C -3.03571   -2.40664  -2.01711   1.17655     0.96953   -0.466841 
C -2.22621   -1.43778  -1.40366  -0.473285   -0.0701651 -0.312406 
C  3.08383    0.197296  0.205681 -0.970502   -0.538935  -0.0993867
C  4.00171    0.977616  0.883455 -0.537249   -0.636996  -0.3936   
H  3.74801    2.00581   4.65941  -0.0172246  -0.317892  -0.076834 
H  5.07591    3.11151   4.64006  -0.0454336  -0.157831  -0.232593 
H  5.41688    1.4134    4.48986   0.0803299  -0.449303  -0.469208 
H  4.72932    4.1673    1.48287   0.249027   -1.03116    0.607912 
H  5.93168    3.7771    2.80707  -0.105808    0.395071  -0.673303 
H  6.00632    2.87044   1.30101  -0.424004    0.215368   0.0517085
H  1.99231    1.81175   3.46074  -0.115692    0.387397   0.37088  
H  0.37877    0.544236  2.12765  -0.394084    0.155947   0.412392 
H  0.355991  -1.447     0.338359 -0.657185    0.310866  -0.277774 
H  0.132208   0.686022 -1.81966   1.25905     0.841162  -0.41065  
H -0.126341  -0.720292 -3.98915   0.139179    0.202205  -0.11049  
H -1.45009   -2.42603  -5.07215  -0.00720796 -0.450465  -0.561642 
H -3.8616    -2.88645  -1.49607   0.357561    0.134616  -0.232911 
H -2.45404   -1.13223  -0.374202  0.292275   -0.234612  -0.491549 
H  3.42267   -0.34846  -0.650859  0.0508703  -0.0811209 -0.481184 
H  5.00106    0.997723  0.45959  -0.170804    0.300201   0.33925  
36
Energy=-233.077307065 Properties=species:S:1:pos:R:3:forces:R:3
C  5.89045   1.38846    3.06858    1.00053    -0.529531  -0.0183377
N  5.73483   0.680295   1.79899   -0.473738    0.98448    1.15768  
C  6.88696   0.262915   1.06852    0.237088   -0.495004  -0.625305 
C  4.46744   0.402037   1.34483   -0.276375    0.167976   0.163607 
C  3.42751   1.36803    1.35013    0.40697    -0.49873    0.11242  
C  2.18537   1.09253    0.855333   0.00359541 -0.811901  -0.0306637
C  1.82589  -0.205412   0.41691    1.49138     1.67927    0.0843386
C  0.527683 -0.372325  -0.133458  -0.872251   -2.03061   -0.789399 
C -0.443849  0.428477  -0.674117   1.55292    -2.04599    1.67948  
C -1.62633  -0.155565  -1.24629   -1.15348     0.961208  -0.667816 
C -2.20947  -1.44917   -1.11402    0.452444    1.20898    0.35283  
C -3.48645  -1.713     -1.56991    0.77332     1.08737   -0.273925 
C -4.15072  -0.717599  -2.28515   -0.192796    0.967526   0.0148057
N -5.50761  -0.890933  -2.72115    0.427549   -1.05588   -0.200906 
O -5.74071  -0.480589  -3.84031   -0.565749    0.272137   0.0285151
O -6.27537  -1.52613   -2.01588    0.271931    0.425152  -0.253199 
C -3.58059   0.547264  -2.57211    0.974869   -0.696078   0.871878 
C -2.32535   0.818423  -2.00539   -1.10263    -0.314746  -0.813407 
C  2.88247  -1.14676    0.438127  -1.0094      0.0723794  0.185536 
C  4.16096  -0.874836   0.88788   -0.873622   -0.362739  -0.500279 
H  6.71754   2.08854    2.97504   -0.0085986   0.385999  -0.0830803
H  6.21502   0.696721   3.86755   -0.12698    -0.169629  -0.21748  
H  5.02014   1.89581    3.47154   -0.183306   -0.069352  -0.5629   
H  7.38553  -0.67658    1.45394   -0.42978     0.858806  -0.238104 
H  6.51794   0.0944764  0.0382464  0.401583   -0.264414   0.380103 
H  7.64225   1.07026    0.976114  -0.323819   -0.343671   0.399767 
H  3.60381   2.3349     1.7614     0.279244    0.497581   0.0757515
H  1.40962   1.82423    0.806416  -0.0771723   0.515211   0.187869 
H  0.341015 -1.46435   -0.234502  -0.101591    0.560034  -0.202578 
H -0.376008  1.47903   -0.516036  -0.0980098   0.509525  -0.449249 
H -1.70936  -2.17946   -0.507973   0.180817   -0.224462  -0.0163609
H -3.89435  -2.67729   -1.4095    -0.526303   -0.462074   0.0550212
H -4.12164   1.28403   -3.16222    0.136104   -0.323897   0.229155 
H -1.86105   1.79583   -2.19017   -0.298905   -0.523495   0.186298 
H  2.64744  -2.15644    0.170519  -0.0737633  -0.408832  -0.252208 
H  4.84201  -1.72031    0.898701   0.177918    0.477392   0.0301332
36
Energy=-233.083412483 Properties=species:S:1:pos:R:3:forces:R:3
C  4.64048    4.3781   -1.11971   0.0693593   0.842239   -0.288143 
N  3.97223    4.09456   0.135179  1.99321     1.40358    -0.263096 
C  4.01991    5.04832   1.19912   1.11024    -0.192455    0.24925  
C  3.24345    2.95044   0.263789 -0.908801   -1.97794     0.166513 
C  1.97217    2.85667  -0.333404 -0.0744699  -0.59841     0.871997 
C  1.25005    1.67649  -0.286476 -0.477767    0.0802008  -0.0087513
C  1.72572    0.544905  0.370444  0.589417   -0.00259033  0.844903 
C  1.04532   -0.713772  0.495295 -0.675084   -0.791507   -0.551161 
C  0.10354   -1.17226  -0.369306  0.263216   -0.197038    0.0133325
C -0.608177  -2.44266  -0.347168  0.262906    0.168272    0.775252 
C -0.561779  -3.32829   0.754973 -0.0462836  -0.00841682 -0.69676  
C -1.28952   -4.49948   0.763644 -0.36022     0.494015   -0.53967  
C -2.13198   -4.78165  -0.30745  -0.160219    0.452747   -1.02814  
N -2.92721   -5.97205  -0.3607    0.439474    0.0652385   1.17741  
O -3.00366   -6.59799   0.690716 -0.149933   -0.0309661  -0.504984 
O -3.45461   -6.28209  -1.40163  -0.160186   -0.0818284  -0.206831 
C -2.19304   -3.90165  -1.40818   0.0491566  -0.793594    0.198234 
C -1.43168   -2.77907  -1.4359    0.639084    0.560064    0.664608 
C  2.92949    0.674454  1.08594   0.649306   -0.093479   -0.444556 
C  3.7102     1.81246   0.97609  -1.1184      0.308329   -0.769065 
H  5.24315    3.56231  -1.51125   0.298985   -0.346413    0.438715 
H  5.2973     5.31416  -1.14884  -1.07692    -1.21783     0.507275 
H  3.8463     4.48414  -1.83273  -0.380779    0.50459    -1.00334  
H  4.24776    4.53277   2.12204   0.323496   -0.191251    0.572171 
H  4.80592    5.81422   1.03533  -0.606536   -0.455659   -0.0352876
H  3.06377    5.48928   1.3612   -0.875662    0.803341   -0.0650399
H  1.44482    3.74545  -0.609173  0.176859    0.325861   -0.635687 
H  0.231298   1.63791  -0.669202  0.282451    0.113555   -0.110888 
H  1.39793   -1.36994   1.29376  -0.181105    0.28006    -0.164704 
H -0.133186  -0.576493 -1.24506  -0.00730805  0.118774    0.165944 
H  0.0890918 -3.15092   1.58309   0.182768    0.285255    0.246383 
H -1.26241   -5.16148   1.593     0.0690631  -0.4279      0.436801 
H -2.77595   -4.11668  -2.28071  -0.392017   -0.363912   -0.014257 
H -1.43758   -2.12447  -2.28234  -0.121977    0.177786   -0.287662 
H  3.35836   -0.19152   1.61031  -0.381263    0.438224   -0.180038 
H  4.67752    1.77932   1.39641   0.755944    0.349048    0.469281 
36
Energy=-232.481123042 Properties=species:S:1:pos:R:3:forces:R:3
C  6.9079   -0.553367  -0.836764   0.0554299 -0.513928   0.113169  
N  6.06663   0.57475   -0.483048   0.602525  -0.718569  -0.79851   
C  6.56391   1.91522   -0.480881   1.14618   -0.449396   0.360743  
C  4.74144   0.340241  -0.269665  -2.32907   -0.402508   0.508576  
C  3.88925   0.082975  -1.36016   -0.527927   0.429697   0.812084  
C  2.5578   -0.239683  -1.16116   -0.825467   0.273376  -0.144732  
C  1.99356  -0.29717    0.110306   0.444179   1.57184    1.23778   
C  0.606366 -0.38818    0.547378  -1.83055   -1.30523   -1.67261   
C -0.465261  0.140216  -0.0984613  0.685244  -0.292076  -0.693838  
C -1.90204  -0.096073   0.0147313  0.0649602 -0.768945   1.43581   
C -2.39497  -1.38203    0.338072  -0.0920735  0.697919  -0.26855   
C -3.73482  -1.59398    0.585525  -0.119064   0.821731  -0.0890748 
C -4.60551  -0.508423   0.576579   0.323548   1.0251    -0.060489  
N -6.00393  -0.653175   0.852178   0.0454404 -1.0177    -0.508439  
O -6.5159   -1.67818    0.415844   0.0404001  0.440715   0.380753  
O -6.5811    0.214815   1.46151   -0.0256166  0.186795   0.00916689
C -4.12388   0.78       0.263938  -0.754573  -0.618328  -0.00518176
C -2.8144    0.972513  -0.0340656  1.16042   -0.63325   -0.2289    
C  2.80291   0.0939534  1.19186    0.78721   -0.898293   0.225281  
C  4.157     0.32963    1.02592   -0.276578  -0.29227   -1.30789   
H  7.46491  -0.449297  -1.76463   -0.261397   0.24447   -0.554407  
H  6.4325   -1.59363   -0.854745   0.14248    1.75754    0.204887  
H  7.66076  -0.524552  -0.0733917  0.769927  -0.65514    0.632995  
H  6.76338   2.20967    0.540386   0.42395    0.297045   0.644063  
H  7.51294   1.99911   -1.04971   -0.654991  -0.0711057  0.147092  
H  5.83142   2.60712   -0.826762  -0.542304   0.426504  -0.708947  
H  4.1834    0.371021  -2.34736    0.454309  -0.475407  -0.368984  
H  1.88371  -0.346851  -2.00967    0.237393  -0.167541   0.0537872 
H  0.445381 -1.17175    1.29071   -0.0867806  0.540355   0.203376  
H -0.290924  0.806502  -0.937265   0.403393   0.288274   0.147792  
H -1.75702  -2.23869    0.333916   0.452939  -0.130592   0.0784941 
H -4.10557  -2.55654    0.836204  -0.232321  -0.575028   0.0659644 
H -4.77255   1.62821    0.179652  -0.484283   0.0374017  0.215574  
H -2.44398   1.9369    -0.312911   0.0538384  0.35794   -0.00658267
H  2.4128    0.0533334  2.21897    0.0523309  0.17391   -0.59868   
H  4.7389    0.448872   1.89808    0.696894   0.414687   0.538425  
36
Energy=-232.335612499 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68648  -0.178689  -0.815683   0.033572    0.424562  -0.0594767 
N  5.81344  -1.32439   -0.990735   0.252446    0.721876  -0.154158  
C  6.31588  -2.6224    -1.32083   -0.310888   -0.1351     0.452106  
C  4.48203  -1.15429   -0.75603   -2.3034      0.301801   0.299939  
C  4.01164  -1.03332    0.565219  -0.773929   -0.605391  -0.596988  
C  2.67598  -0.776971   0.823583  -0.446901   -0.0430613  0.313136  
C  1.73613  -0.655948  -0.196388   0.754104    0.148539  -0.991013  
C  0.34605  -0.288337  -0.0785285 -2.08595     0.773662   1.03995   
C -0.186125  0.825609   0.487696   1.19023     0.41041    0.0933211 
C -1.52811   1.34094    0.821577  -0.879957   -1.19806   -1.52454   
C -2.14279   2.41417    0.134858   0.449885   -0.450451   0.768666  
C -3.4867    2.68412    0.284491  -0.00799849 -0.832528   0.401324  
C -4.26203   1.84486    1.07891    0.435753   -0.484282   0.00573812
N -5.6673    2.07491    1.23958    0.0681083  -0.433252   1.05238   
O -6.07722   1.87295    2.37725   -0.174578    0.120343  -0.564606  
O -6.34337   2.42338    0.301859   0.11776     0.177854  -0.130904  
C -3.6617    0.766387   1.76173   -0.819929    0.902187   0.268012  
C -2.32829   0.539955   1.65512    0.84487     0.43636   -0.585455  
C  2.17313  -0.913396  -1.50808    0.247501    0.559803  -0.245952  
C  3.51692  -1.07928   -1.79678    0.0237374   0.0378153  1.42288   
H  7.52507  -0.328528  -0.140149  -0.0553448  -0.310748   0.585248  
H  6.21061   0.82168   -0.530607   0.111823   -1.74165   -0.426061  
H  7.14088  -0.0883293 -1.78301    0.515655    0.748576  -0.786466  
H  6.63861  -3.08287   -0.397096   0.133797   -0.688883   0.56183   
H  5.55573  -3.28556   -1.78305    0.367415    0.692142   0.129451  
H  7.19746  -2.55469   -1.9151     0.527167    0.102466  -0.89321   
H  4.61292  -1.37819    1.37983    0.532465    0.442718   0.228339  
H  2.30259  -0.776074   1.84653    0.211496    0.234176  -0.130901  
H -0.320787 -1.02215   -0.536005  -0.107041    0.1872     0.177215  
H  0.483323  1.6186     0.805381   0.752648   -0.193223   0.0205222 
H -1.57263   3.08826   -0.466294   0.399378    0.0268512 -0.317747  
H -3.95159   3.48394   -0.236066  -0.236158    0.501427  -0.270848  
H -4.20997   0.139722   2.43554   -0.544022   -0.0415041  0.00699741
H -1.85343  -0.249213   2.19984    0.0512895  -0.338686   0.0792094 
H  1.47636  -0.817472  -2.35313    0.237162   -0.147959   0.531998  
H  3.79583  -1.09592   -2.81434    0.487833   -0.305988  -0.759939  
36
Energy=-232.518927775 Properties=species:S:1:pos:R:3:forces:R:3
C  6.3904    1.66224   -1.07794   0.374464  -0.415071   -0.0165852 
N  5.91386   1.38028    0.263048  0.325033  -0.512102   -1.02031   
C  6.72389   1.55677    1.42885  -0.352856   0.500538    0.132385  
C  4.61719   0.984897   0.400908 -2.28686   -0.860542    0.196448  
C  3.57849   1.92632    0.272743 -0.289916  -0.746994    0.830413  
C  2.2522    1.53317    0.326143 -0.50568    0.135684    0.111234  
C  1.88245   0.207388   0.535647  0.9937    -0.636327   -0.2055    
C  0.552343 -0.348974   0.514622 -2.24091   -0.0962914  -0.165454  
C -0.379655 -0.253879  -0.468755  0.257904   0.79196    -1.1159    
C -1.81305  -0.57494   -0.644214  0.710477  -1.50114     1.36429   
C -2.37313  -1.24234   -1.75871   0.206598   0.740553    0.53272   
C -3.65114  -1.75833   -1.71642   0.110478   0.309931    0.790035  
C -4.37745  -1.67303   -0.532445  0.235616   0.442745    1.00628   
N -5.70199  -2.20477   -0.409373  0.233445  -0.10858    -1.19003   
O -6.22994  -2.54185   -1.46331  -0.0652743 -0.00320431  0.547084  
O -6.20849  -2.27901    0.684139 -0.124857  -0.0145509   0.192829  
C -3.82595  -1.01738    0.588136 -0.828529  -0.0352938  -0.439192  
C -2.58983  -0.462131   0.522205  0.525014  -0.00706371 -0.62457   
C  2.91147  -0.71323    0.802762  0.242554  -0.245865   -0.554802  
C  4.24303  -0.361044   0.662961 -0.666534   1.25371    -0.2055    
H  6.14621   2.64335   -1.4777   -0.568471   0.30642     0.0866651 
H  6.13372   0.902686  -1.89382   0.0831504  0.641849    1.39852   
H  7.45444   1.68945   -0.945796  0.831174  -0.20922    -0.376166  
H  6.87978   2.62041    1.54656   0.0794025  0.734957    0.472496  
H  6.24637   1.17912    2.35655   0.195857   0.00315101 -0.828271  
H  7.69928   1.15113    1.29111   0.806848  -0.775721    0.0492602 
H  3.78706   2.96976    0.381374  0.277987   0.3427     -0.572385  
H  1.45617   2.27621    0.318682  0.20575   -0.0746146  -0.257779  
H  0.321757 -0.928593   1.4109   -0.172495   0.0726877  -0.159538  
H -0.093802  0.193577  -1.41532   0.732676   0.301888    0.00341967
H -1.85003  -1.30742   -2.68769   0.469891  -0.0758667  -0.210953  
H -4.07036  -2.26653   -2.54878  -0.251345  -0.234359   -0.495278  
H -4.37819  -0.870854   1.49417  -0.453269  -0.28881     0.136663  
H -2.17639   0.0734849  1.35117   0.0926918  0.0599383   0.306308  
H  2.67718  -1.77578    0.960576 -0.011669   0.601039    0.0367886 
H  4.95708  -1.13666    0.708123  0.827958  -0.398137    0.24436   
36
Energy=-231.67143654 Properties=species:S:1:pos:R:3:forces:R:3
C  4.38626    4.62776   -0.932254   0.217245  -0.189975  -0.432995  
N  3.86719    4.12276    0.325119   0.269101   0.696665  -1.08655   
C  4.22259    4.71053    1.57903    1.16488    0.188284  -0.445523  
C  2.92642    3.13835    0.274803  -1.58377   -1.81625   -0.00805522
C  1.60829    3.44571   -0.112074  -0.0214161 -0.943496   0.88756   
C  0.657403   2.44916   -0.250519  -1.11466   -0.696488   0.139813  
C  0.944916   1.11219    0.0105453  2.85189   -2.56561    0.705901  
C  0.333367  -0.24205   -0.111983  -2.85334    0.898635  -0.224453  
C  0.695522  -1.55052   -0.149914   0.136077   2.16013   -0.416946  
C -0.188051  -2.7026    -0.314162  -0.496064  -0.33309   -0.0370936 
C -1.06567   -2.96565   -1.39204    0.495083   0.472072   0.974479  
C -1.8232    -4.11705   -1.43409    0.623552  -0.574331   0.712341  
C -1.67257   -5.06441   -0.425907   0.507519   0.678759   0.887991  
N -2.43111   -6.27974   -0.41273    0.281132  -0.782061  -0.929666  
O -2.12127   -7.0909    -1.27826   -0.37994    0.39723    0.507577  
O -3.29238   -6.43584    0.418927   0.112232   0.0780815  0.0701054 
C -0.794     -4.81691    0.649544  -1.05441   -0.56994   -0.294224  
C -0.0936592 -3.65674    0.714113   0.235908   0.831036  -0.866407  
C  2.21797    0.817259   0.530268   1.49521    0.849536  -0.463349  
C  3.20985    1.78133    0.588485  -0.924529   0.810966  -0.285939  
H  4.17093    5.67192   -1.14532   -0.590143   0.319805   0.0724334 
H  4.14416    4.0422    -1.8846     0.0473133  0.422302   1.71702   
H  5.44573    4.60619   -0.76662    1.02434   -0.11809   -0.503106  
H  4.8864     4.03691    2.10351    0.648809  -0.260613   0.392323  
H  4.7556     5.67411    1.4424    -0.505805  -0.496501   0.0153627 
H  3.37602    4.81237    2.21766   -0.864053   0.454944   0.324697  
H  1.25909    4.45552   -0.06318    0.151169   0.416485  -0.568485  
H -0.380684   2.70288   -0.459872   0.201386   0.0931195 -0.269694  
H -0.726072   0.0142936 -0.0462599 -0.580277  -1.00156   -0.536019  
H  1.74779   -1.80207   -0.0640582 -0.0607132 -0.156594  -0.154962  
H -1.21891   -2.25082   -2.17075    0.194672   0.387638  -0.22732   
H -2.47632   -4.32019   -2.24587   -0.412204  -0.031945  -0.451415  
H -0.701132  -5.48886    1.47851   -0.165008  -0.490275   0.0391848 
H  0.544718  -3.43859    1.54471    0.211198  -0.0581369  0.261289  
H  2.50327   -0.223585   0.740164  -0.167256   0.836607   0.064491  
H  4.18655    1.45859    0.823776   0.904881   0.0926599  0.429631  
36
Energy=-232.644593443 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7146     0.670936    0.818017  -0.160059   -0.501573   0.329458  
N  6.08475    0.338059   -0.445545   1.5347      0.0274446  0.349309  
C  6.86006   -0.00103782 -1.59896    0.258383   -0.894021   0.337058  
C  4.72632    0.259469   -0.517544  -2.32744     0.115706   0.0626053 
C  4.05522   -0.839004    0.0521631 -0.570151    0.280078  -0.925722  
C  2.6722    -0.898774    0.0641688 -0.326864   -0.369886   0.00739102
C  1.88462    0.0981349  -0.505208   0.541641    0.883572  -0.382887  
C  0.448127   0.154613   -0.514228  -1.65431    -0.246389   0.609135  
C -0.372466  -0.202184    0.507544   0.504477   -1.51916    0.24514   
C -1.83161   -0.427156    0.55944    0.0728353   1.22194   -0.295292  
C -2.59316   -1.41856     1.22154    0.782156    0.574329  -0.565238  
C -3.96801   -1.33836     1.29028    0.126674    0.84903   -0.426606  
C -4.60978   -0.227863    0.750365   0.488769    0.878716  -0.376923  
N -6.03215   -0.0673462   0.810236  -0.0460701  -1.14144   -0.0299967 
O -6.67615   -1.10844     0.743104   0.0622915   0.544602   0.157992  
O -6.49963    1.04183     0.905153  -0.00614663  0.17645   -0.0642225 
C -3.85999    0.771347    0.0952835 -0.924794   -0.356524   0.0305919 
C -2.51279    0.658506   -0.0184679  0.197351   -0.75413    0.177856  
C  2.54896    1.12668    -1.19697    0.20695     0.49847    0.419016  
C  3.92636    1.25464    -1.14197   -0.184694   -1.20236    0.712265  
H  7.70671    1.10426     0.718122   0.147233   -0.276019  -0.465099  
H  6.79103   -0.141744    1.61937   -0.264887    0.553603  -1.08329   
H  6.11222    1.47619     1.19094   -0.402171    0.370597   0.777638  
H  7.78925   -0.422444   -1.24049    0.385486   -0.428714   0.0298864 
H  6.36678   -0.761955   -2.23844    0.113474    0.551493   0.326133  
H  7.14753    0.859963   -2.15659   -0.0374389   0.836082  -0.87243   
H  4.58851   -1.74353     0.255876   0.400247   -0.0222494  0.61499   
H  2.16203   -1.79153     0.422716   0.182789    0.208432   0.157383  
H  0.0134496  0.581457   -1.42049    0.0292707  -0.347187   0.105517  
H  0.0709958 -0.48382     1.45725    0.41461    -0.287707  -0.113052  
H -2.13337   -2.29243     1.62873    0.415294   -0.191642   0.224375  
H -4.54074   -2.07696     1.79353   -0.307289   -0.471717   0.218129  
H -4.32192    1.60579    -0.392218  -0.530114    0.187199   0.107721  
H -1.93687    1.38827    -0.548334   0.0318604   0.287233  -0.0740834 
H  1.9767     1.94746    -1.65265    0.201735   -0.549429   0.146469  
H  4.34726    2.13902    -1.53464    0.644203    0.515168  -0.471221  
36
Energy=-231.846317409 Properties=species:S:1:pos:R:3:forces:R:3
C -2.94292   -3.87123    1.34793   -0.328857  -0.425099  -0.590187  
N -2.8743    -2.65297    0.563797  -0.606541  -1.48517    0.573238  
C -4.01716   -2.13964   -0.12581    0.62249    0.234969  -0.509692  
C -1.68982   -1.97985    0.539708   2.30757    1.07305   -0.372142  
C -1.29328   -1.2161     1.65373    0.319107   0.295153  -1.05182   
C -0.0578798 -0.592153   1.68445    0.904562   0.854825  -0.0335359 
C  0.83254   -0.66331    0.616562  -0.821337   0.375372  -2.97259   
C  2.09244   -0.0189441  0.167279   1.58091    2.09606    2.34681   
C  2.34354    1.15686   -0.464489  -1.69532   -0.460039   0.446999  
C  3.50994    2.0252    -0.689851   1.43853   -1.02582    1.04932   
C  3.89342    3.01671    0.243456  -0.306668  -0.376216  -0.779939  
C  5.11405    3.65169    0.152764   0.0526195 -0.607274  -0.632143  
C  6.00783    3.26304   -0.840567  -0.354886  -0.292803  -0.193728  
N  7.29201    3.88835   -0.956666   0.0914708 -0.83914   -0.956456  
O  7.9362     3.51888   -1.93218    0.212332   0.50156    0.48286   
O  7.65974    4.69621   -0.138154  -0.111544   0.0720198  0.116101  
C  5.63981    2.26936   -1.77164    0.526363   0.980087   0.0130257 
C  4.4153     1.68836   -1.71138   -0.99483    0.0766336  0.70067   
C  0.386418  -1.30687   -0.55159   -0.494441  -1.26797    0.13278   
C -0.803463  -2.01429   -0.570879  -0.0920221  0.298764   1.34209   
H -2.48772   -3.83602    2.33463    0.502816   0.432338  -0.0796151 
H -2.55995   -4.82407    0.844065  -0.3219     1.15721    0.228399  
H -3.99185   -3.97596    1.54577   -0.676121  -0.625629   0.0877827 
H -4.05115   -1.07093    0.0360192  0.0708882  0.577187  -0.139152  
H -3.98646   -2.31618   -1.22086   -0.148489  -0.112041   0.344988  
H -4.91506   -2.51094    0.311011  -0.670552  -0.604151   0.0795838 
H -2.02062   -0.9029     2.37272   -0.162442  -0.472232   0.524899  
H  0.204589   0.0708828  2.50745   -0.0766297 -0.271783   0.0299807 
H  2.88746   -0.489677   0.749341   0.551766   0.158844  -0.473933  
H  1.5143     1.69359   -0.914172  -0.654043  -0.256916   0.0595227 
H  3.22348    3.35151    1.00501   -0.371871  -0.176536   0.31401   
H  5.40709    4.3902     0.856712   0.138332   0.473213   0.370879  
H  6.27131    1.99116   -2.59087    0.514005   0.0915292 -0.00830123
H  4.10813    0.963191  -2.4358     0.0282984 -0.299553  -0.183851  
H  1.05406   -1.405     -1.41959   -0.397392   0.24574    0.424236  
H -0.997001  -2.61467   -1.4168    -0.576185  -0.396186  -0.69109   
36
Energy=-231.828828566 Properties=species:S:1:pos:R:3:forces:R:3
C  5.54542    -0.866539   3.79941   0.0443148  0.428683    0.568225 
N  5.07837     0.250619   3.00062   0.226957  -0.59751     0.872364 
C  5.74821     1.51332    2.95623   0.902144  -0.611893    0.855182 
C  3.99988     0.0428906  2.19415  -2.20485   -0.435402   -1.4105   
C  4.14682    -0.685842   0.998761 -0.817964   0.781312    0.067088 
C  3.0505     -0.980177   0.206343 -0.792789   0.0462356  -0.911027 
C  1.76678    -0.551038   0.532225 -0.420601   2.70683     0.874165 
C  0.444174   -0.467956  -0.126641 -0.421724  -1.65013    -3.06372  
C -0.00303075  0.337439  -1.12466   1.71052    0.00301364  0.582299 
C -1.13088     0.336176  -2.06707  -1.08468   -1.69127     0.481596 
C -1.12285    -0.477306  -3.2244   -0.0383111  0.77669     0.601075 
C -2.26216    -0.659684  -3.97944  -0.52088    0.606105    0.532569 
C -3.45493    -0.0805864 -3.55689   0.0494363  0.433998    1.03217  
N -4.67996    -0.256084  -4.27878   0.325753   0.174944   -1.03853  
O -4.60679    -0.035249  -5.48253  -0.189653  -0.289573    0.578991 
O -5.67947    -0.58157   -3.68476  -0.0112807  0.0852378   0.126398 
C -3.47694     0.725602  -2.39961  -0.510641  -0.198704   -1.04872  
C -2.34044     0.947237  -1.69259   1.34802   -0.300669   -0.0353342
C  1.63462     0.293544   1.64891   0.435469  -0.519282    1.10227  
C  2.69865     0.523338   2.50428   0.717224  -0.908446   -0.780497 
H  5.86232    -1.75128    3.25275  -0.333445  -0.117062   -0.531954 
H  4.85175    -1.22792    4.63409   0.478015   0.736567   -1.04334  
H  6.44993    -0.487828   4.23393   0.49793    0.0240784   0.72996  
H  5.91688     1.83738    3.97408   0.36254    0.259357    0.540416 
H  6.73618     1.43349    2.45744  -0.337922   0.185293   -0.0525504
H  5.14526     2.27706    2.52257  -0.447521   0.231159   -0.691898 
H  5.11585    -0.805781   0.562106  0.402877  -0.545786    0.255188 
H  3.18292    -1.46304   -0.760683  0.0818736 -0.106741    0.245925 
H -0.0668175  -1.41449    0.061506 -0.595557   0.297843   -0.0243609
H  0.593976    1.19937   -1.40497   0.557192   0.139078    0.358661 
H -0.22043    -0.91947   -3.58633   0.422245  -0.221073    0.178455 
H -2.26029    -1.27611   -4.84363   0.0458594 -0.301103   -0.531654 
H -4.35834     1.24368   -2.08013  -0.499822  -0.122367   -0.127845 
H -2.33482     1.58955   -0.836786 -0.100522   0.128018    0.311255 
H  0.641997    0.649504   1.96004   0.52201   -0.0625372  -0.334073 
H  2.49268     1.02121    3.41157   0.197773   0.635106    0.731743 
36
Energy=-232.105966809 Properties=species:S:1:pos:R:3:forces:R:3
C  0.10753     5.3542   -1.38058    0.0671412  0.132186   0.446062  
N -0.429981    4.179    -2.04043    0.190524   0.89658    0.574003  
C -1.41141     4.29326  -3.07384   -0.54761   -0.132638   0.78734   
C  0.102493    2.96804  -1.71377    0.810625  -2.1786     0.595232  
C  1.38001     2.61217  -2.1859    -0.768068  -1.03688    0.00324698
C  1.97508     1.42354  -1.79924    0.482525  -1.05563   -0.11199   
C  1.33643     0.517223 -0.957202  -2.07771    0.198029   2.31965   
C  1.69186    -0.707092 -0.205861   1.75747   -1.14528   -1.28275   
C  1.58265    -1.19163   1.05826   -0.537589   0.836473  -1.0235    
C  2.04399    -2.46977   1.58216    0.46782   -0.153628  -0.697911  
C  2.91753    -3.32319   0.868139  -0.662916   0.221314   0.48392   
C  3.37314    -4.50318   1.41713   -0.273137   0.281864   0.906894  
C  3.01366    -4.82666   2.72202   -0.995313   0.726336   0.061395  
N  3.45519    -6.03997   3.34304    1.15486   -0.0258743  0.57974   
O  4.53766    -5.959     3.91297   -0.674513  -0.246384  -0.326907  
O  2.76628    -7.02973   3.28304   -0.0361234  0.143196  -0.056707  
C  2.15002    -3.97903   3.44686    0.392388  -1.13462   -0.159133  
C  1.65988    -2.84771   2.88072    0.192809   0.772372  -1.12219   
C  0.00761621  0.801502 -0.594964  -0.35898    1.17755    0.511017  
C -0.571372    2.02317  -0.893187   1.05887    0.176438  -0.81105   
H  0.637333    6.05431  -2.02182    0.437691  -0.139487  -0.480859  
H  0.763122    5.19516  -0.456801  -1.03305   -0.386141  -1.37522   
H -0.781442    5.88126  -1.09369   -0.481826   0.709671   0.729925  
H -1.74677     3.30155  -3.34497   -0.176336  -0.360322   0.167457  
H -2.30001     4.87684  -2.75592    0.429522  -0.0503382 -0.157129  
H -0.975328    4.68685  -3.96257    0.249307   0.814609  -0.850701  
H  1.79851     3.12044  -3.02886    0.336746   0.625483   0.14306   
H  2.9212      1.11196  -2.23923    0.0387918  0.303868   0.221674  
H  2.11397    -1.34537  -0.984874   0.529546  -0.612272   0.490615  
H  1.029      -0.613599  1.79125    0.218226   0.234016  -0.00762832
H  3.19636    -3.11387  -0.141469   0.0822024  0.310168  -0.282781  
H  4.03503    -5.14105   0.886241   0.315999  -0.375218  -0.381566  
H  1.79572    -4.22634   4.42698    0.179626  -0.338406   0.325145  
H  0.971768   -2.21745   3.40444   -0.160222   0.150103   0.281939  
H -0.538952    0.127533  0.0801888  0.308818   0.293529  -0.513653  
H -1.50275     2.24015  -0.447173  -0.918103   0.36794    0.0133616 
36
Energy=-231.698186284 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77274   0.627866   1.62036    0.596966  -0.213879   -0.444738 
N  5.89501   1.26307    0.656902   2.08428    0.34853     0.417513 
C  6.35514   2.38462   -0.10117    0.604211   0.492199    0.871464 
C  4.66499   0.733825   0.40467   -2.08124   -0.903507   -0.0944076
C  4.5486   -0.43169   -0.37611   -0.985213   0.645351   -0.0827854
C  3.318    -1.0335    -0.575899  -1.04479   -0.59686    -0.522056 
C  2.14331  -0.507144  -0.0454588 -2.00288    3.48728     0.886217 
C  0.658806 -0.703254  -0.0148153 -0.131489  -3.1885     -1.98537  
C -0.462576  0.0460993 -0.175024   0.299464   1.71412     0.269408 
C -1.92167  -0.198992  -0.239525   1.07554   -1.60455    -0.592278 
C -2.88827   0.585252  -0.911729   0.680858  -0.240987    0.692279 
C -4.16116   0.108781  -1.14428    0.48921   -0.668802    0.420143 
C -4.47786  -1.19177   -0.763657   0.290068  -0.0102616   0.386681 
N -5.787    -1.72657   -0.995254   0.712875  -1.0643      0.0928757
O -5.8328   -2.95165   -0.9815    -0.470733   0.39783    -0.0601   
O -6.72684  -0.991462  -1.18005   -0.0122616  0.227673   -0.0724278
C -3.51941  -1.98618   -0.100325  -0.977652   0.0913586   0.0305756
C -2.28667  -1.49158    0.17598    0.0476328  0.669835   -0.198997 
C  2.23404   0.730125   0.616892   1.45968    0.619179    1.09047  
C  3.46193   1.30003    0.906934   0.506455  -0.978374   -0.575375 
H  6.66493   1.00264    2.63523   -0.0353075  0.593652    0.192358 
H  7.89295   0.626069   1.38887   -1.51205    0.188527   -0.172461 
H  6.42401  -0.384909   1.67556    0.151646  -0.868638    0.0343397
H  6.09867   3.29005    0.431661   0.143593   0.823905    0.304684 
H  7.4574    2.36584   -0.227331  -0.617131  -0.150599   -0.0738253
H  5.85004   2.46502   -1.03569   -0.185676  -0.291362   -0.884032 
H  5.35001  -0.724672  -1.02106    0.520321  -0.383721    0.299589 
H  3.22177  -1.87969   -1.25453    0.190207  -0.00405679  0.199893 
H  0.591439 -1.78852   -0.115367  -1.03849   -0.277672    0.263051 
H -0.364578  1.12592   -0.223074   0.634875   0.278429   -0.149617 
H -2.68351   1.59344   -1.19896    0.369719   0.336266   -0.193519 
H -4.88551   0.692488  -1.65558   -0.419639   0.377712   -0.225652 
H -3.74533  -2.9659     0.269063  -0.441718  -0.295778   -0.163916 
H -1.56436  -2.06872    0.714661   0.123584  -0.243689    0.0871601
H  1.34001   1.18399    1.06804    0.634401  -0.186868   -0.36865  
H  3.46879   2.13457    1.55267    0.340688   0.880554    0.321503 
36
Energy=-232.938207173 Properties=species:S:1:pos:R:3:forces:R:3
C -5.53987   2.84728    2.21715    1.08937    0.0664966  1.24336   
N -5.64507   1.87567    1.17577   -2.09595   -0.0283325 -0.0124206 
C -6.87303   1.80446    0.401644   0.726296  -1.03916   -0.588212  
C -4.52465   1.16264    0.784547   1.42643   -0.629778   0.559025  
C -3.69465   1.59475   -0.252702  -0.0911301 -0.673895  -0.563203  
C -2.46917   0.999051  -0.489419  -0.305206  -0.743284   0.439821  
C -1.96405  -0.0794373  0.287578  -1.49538    1.48053   -0.55034   
C -0.667051 -0.599485   0.0918612  0.0806868 -2.66155    1.15535   
C  0.383099 -0.155     -0.583561   0.554527  -0.113764  -0.439349  
C  1.64532  -0.846256  -0.775748   0.183696   0.671271  -0.606089  
C  2.11867  -1.84286    0.08021   -0.109836   0.0685429  0.616428  
C  3.30663  -2.49009   -0.132018   1.25041   -0.121627  -0.326409  
C  4.11496  -2.10807   -1.22227   -0.705982   0.402295   0.226181  
N  5.37513  -2.72113   -1.49351    0.0322945  0.223246  -0.982644  
O  5.81623  -3.49595   -0.692028   0.243432  -0.769112   1.1148    
O  5.94855  -2.4714    -2.54535   -0.470893   0.329959   0.198898  
C  3.70037  -1.04574   -2.03147   -0.423204  -0.615738  -0.0530769 
C  2.46973  -0.445871  -1.86372    0.185224  -0.590807   1.05343   
C -2.86141  -0.600231   1.2254     0.452152   0.212226   0.235645  
C -4.04482   0.0361584  1.49375   -1.14645    0.40316    0.840889  
H -4.84328   2.42402    2.97364   -0.482657   0.155217   0.0268888 
H -6.42963   3.26131    2.75997    0.38418   -1.01076   -0.915525  
H -4.99314   3.68959    1.81946    0.157483   0.92461   -0.148738  
H -7.44685   0.918785   0.712508  -0.412581   0.329778   0.434438  
H -7.47244   2.71484    0.417861   0.249769  -0.185926   0.0791035 
H -6.6032    1.51113   -0.623678  -0.0527621  0.591936  -0.133566  
H -4.09963   2.29467   -0.962626   0.185073   0.417772   0.00998071
H -1.91521   1.24999   -1.3602     0.379959   0.532941  -0.385105  
H -0.576995 -1.60311    0.574809   0.153437   0.697768  -0.199461  
H  0.246257  0.752267  -1.1142     0.234793   0.785885  -0.455238  
H  1.61684  -2.02996    1.02351   -0.239109  -0.129883  -0.304341  
H  3.70742  -3.24225    0.551951  -0.31251    0.222431  -0.241138  
H  4.33796  -0.81776   -2.85271    0.310887   0.415114  -0.413852  
H  2.19223   0.37154   -2.49363   -0.222231   0.166399  -0.202659  
H -2.60226  -1.44921    1.84155    0.155318  -0.0836563 -0.117527  
H -4.63367  -0.356821   2.34103    0.13047    0.299688  -0.595344  
36
Energy=-231.691464657 Properties=species:S:1:pos:R:3:forces:R:3
C -0.39637   4.89439     2.42149   0.317489   0.0842921  -1.11214  
N -0.74299   3.76707     3.22694   0.2528    -0.741205    1.53329  
C -1.16681   3.87126     4.61765   0.777795   2.03458    -0.327822 
C -0.88155   2.52176     2.63804   0.689668  -1.09579    -1.55192  
C -2.11365   2.05156     2.17723  -0.129817  -0.646881    0.729198 
C -2.20369   0.910962    1.40029   0.903101   0.00121804  1.08897  
C -1.07304   0.139625    1.01472  -2.17648    1.44492    -1.7264   
C -1.58929  -0.649403   -0.20077   1.06984   -1.998       3.43355  
C -1.00422  -0.932619   -1.35578   0.0627097 -0.0872414  -0.0879465
C -1.26894  -2.08298    -2.20126  -0.195021   0.622557   -1.2478   
C -1.6734   -3.3292     -1.71826   0.31383    0.0886668   0.651359 
C -1.94141  -4.38626    -2.54651   0.292866  -0.865666   -1.26248  
C -1.75495  -4.23807    -3.93621   0.106674   0.737856    1.16177  
N -2.01565  -5.29887    -4.85532   0.933501  -1.2825     -0.132723 
O -2.86492  -5.15161    -5.6886   -0.793064   0.614299   -0.477044 
O -1.32591  -6.30797    -4.79625  -0.138403   0.525823    0.557645 
C -1.25719  -3.02662    -4.42595  -0.803407  -0.298219    0.157763 
C -1.06051  -1.93882    -3.60105  -0.0449899 -0.977467    0.918974 
C  0.134773  0.531983    1.60059  -0.0976946 -0.586085   -1.43003  
C  0.222434  1.6974      2.31584   0.410894   1.09307     0.751276 
H  0.158355  4.50258     1.54091   0.0566474  0.228165    0.558722 
H  0.164384  5.78169     2.81648  -0.338819  -1.2175      0.366085 
H -1.31418   5.26743     1.99134  -0.613989   0.728899   -0.266265 
H -1.67353   4.84388     4.70455  -0.660617  -0.306253    0.14756  
H -1.74988   3.05857     5.05111   0.217178   0.115768   -0.566125 
H -0.254859  4.07472     5.19825   0.0318936 -0.611623    0.423345 
H -3.00529   2.50571     2.57298  -0.239502   0.28941    -0.298906 
H -3.1546    0.495867    1.17321  -0.677092   0.176324   -0.393757 
H -2.36781  -1.36196     0.166355  0.383511   0.574674   -0.452699 
H -0.340323 -0.198315   -1.73457   0.848936   0.30609    -0.397545 
H -1.64692  -3.53183    -0.652954 -0.326785   0.294167   -0.0542525
H -2.21885  -5.37737    -2.17919   0.0117205  0.476733    0.0274906
H -1.15988  -2.96407    -5.48404   0.302803   0.24751    -0.568694 
H -0.667063 -1.03293    -4.00913  -0.011739   0.329033   -0.0461131
H  1.05211  -0.00808445  1.41516  -0.0446529 -0.17411    -0.120228 
H  1.23489   2.00806     2.62808  -0.691777  -0.125522    0.0138862
36
Energy=-231.529560764 Properties=species:S:1:pos:R:3:forces:R:3
C  0.526808   0.611621  -5.10412    0.552166    0.889361   0.474218 
N  0.439385  -0.707996  -4.56181   -1.10025    -0.667786  -0.891817 
C  0.903005  -1.87326   -5.30012    1.11886     0.280251   1.19503  
C -0.0141249 -0.854765  -3.26197   -1.28404     0.457783   1.32558  
C  0.859798  -0.92467   -2.17437   -0.163117   -1.1002     0.109527 
C  0.396762  -0.851022  -0.873263  -0.835352   -0.627307  -0.702088 
C -0.978136  -0.701001  -0.542882   2.26375     2.77257    1.26744  
C -1.01523    0.0765707  0.837429  -0.467158   -3.51497   -0.463869 
C -2.15761    0.503365   1.35647   -0.840598    1.28449   -0.208973 
C -2.61084    0.833683   2.71181    1.57121    -1.03474    1.09424  
C -2.86192    2.09266    3.26126    0.389934    0.182765  -0.749425 
C -3.14135    2.27183    4.58979    0.0361135  -0.330981   1.55197  
C -3.12599    1.15796    5.4541     0.152304   -0.0847523 -1.1551   
N -3.38508    1.2625     6.85391   -0.965156   -0.497066   0.492619 
O -2.91114    2.18931    7.44862    0.625639    1.0677     0.242731 
O -4.10916    0.438868   7.39691    0.41973    -0.0816324 -0.772067 
C -2.78062   -0.0943107  4.93665   -0.94314     0.346255  -0.0310476
C -2.57455   -0.287529   3.58658    0.0129222   1.27339    0.237731 
C -1.85646   -0.78031   -1.62836   -0.258188    0.792092   1.04866  
C -1.38426   -0.789759  -2.91459    0.0674665  -0.140797  -1.32738  
H  0.500057   1.32353   -4.25023   -0.327723   -0.309554  -0.455918 
H -0.145428   1.0108    -5.90817   -0.00945573 -0.902199   0.599513 
H  1.53991    0.698199  -5.4684     0.555714    0.260098  -0.603943 
H  0.763608  -2.78517   -4.70068   -0.669342    0.292918  -0.289411 
H  0.520959  -1.98078   -6.31541   -0.0917959   0.144861   0.229619 
H  2.00014   -1.79501   -5.28255    0.254245   -0.0334421 -0.826647 
H  1.88259   -1.19746   -2.36767    0.312402    0.351498   0.0429028
H  1.0564    -1.03993   -0.0625264  0.648781    0.324078   0.369273 
H -0.183205  -0.148953   1.5484    -0.540718    0.198743  -0.957653 
H -2.9012     0.803759   0.663455  -0.902363   -0.12468   -0.885306 
H -2.69911    2.9853     2.66685   -0.317235   -0.181755  -0.185974 
H -3.29914    3.25521    5.03953   -0.0197397  -0.313779  -0.339014 
H -2.80933   -0.901616   5.62972    0.222621   -0.589273   0.255427 
H -2.30002   -1.2565     3.22927    0.0103924  -0.226699  -0.235713 
H -2.92684   -0.723837  -1.4918    -0.0491978   0.0432807  0.189313 
H -2.13941   -0.713747  -3.71649    0.570305   -0.200523   0.355554 
36
Energy=-231.364863106 Properties=species:S:1:pos:R:3:forces:R:3
C -5.91897   1.93436   -1.8978     0.705438    0.0939099 -1.04346  
N -5.95187   0.837116  -0.982553  -0.798875    0.0697854  0.888542 
C -7.16512   0.0732629 -0.738075   0.159228    1.02402    0.951732 
C -4.75372   0.369845  -0.469805   1.6827      0.342127   0.569948 
C -4.05936  -0.691498  -1.05538   -0.244227   -0.762033   0.818471 
C -2.76836  -1.00577   -0.671648  -0.772765    0.342035   0.986082 
C -2.05678  -0.289085   0.329361   1.70447    -0.131711  -3.4803   
C -0.533161 -0.453414  -0.0501845 -2.00942    -1.89402    2.40948  
C  0.427978  0.275289   0.499162   0.96327     1.76145    1.22061  
C  1.83589   0.0270948  0.82997   -0.127779   -1.81493   -2.3595   
C  2.73622   0.719469   1.64236   -0.891905    0.814567  -0.312234 
C  4.03908   0.326765   1.79571    1.34809    -0.847638  -0.439858 
C  4.51409  -0.785304   1.07068   -1.38736     0.523692   0.171056 
N  5.85893  -1.25579    1.15896    0.863307   -0.611236   1.32492  
O  6.67123  -0.781236   0.415813   0.340569    0.543547  -0.91331  
O  6.15668  -2.08177    2.01139   -0.809041    0.348306  -0.34443  
C  3.65088  -1.42963    0.179089   0.146282   -0.140547   0.764133 
C  2.31958  -1.08219    0.0821801  1.16326     0.702757   0.81223  
C -2.80854   0.673366   1.01093    1.31877     0.227911  -0.239655 
C -4.06294   1.01851    0.581008  -1.24145     0.542733  -0.0666976
H -4.86401   2.06137   -2.22578   -0.46393     0.199324   0.386419 
H -6.33741   2.95136   -1.67785    0.167634   -0.920237   0.628453 
H -6.41454   1.57527   -2.78776   -0.521342    0.153796  -0.656808 
H -7.96539   0.797179  -0.523948  -0.142781   -0.121822  -0.639104 
H -7.4439   -0.6361    -1.51745    0.00988915  0.0445492 -0.0607528
H -7.07543  -0.413474   0.244362   0.29346    -0.371184  -0.4571   
H -4.60802  -1.35824   -1.6975     0.0955323   0.0396491 -0.455693 
H -2.30829  -1.89355   -1.02982    0.25894    -0.323645  -0.692086 
H -0.257141 -1.47325   -0.413985  -0.690361    0.868467   0.239238 
H  0.17156   1.27279    0.74954   -0.636013    0.908141   0.788261 
H  2.45749   1.67904    2.06447   -0.252779   -0.245978   0.217209 
H  4.76375   0.8828     2.3956    -0.482737   -0.142418  -0.086287 
H  4.05644  -2.2766    -0.321997   0.0530196  -0.417021  -0.578106 
H  1.69291  -1.58904   -0.619485  -0.0808087  -0.129061  -0.064537 
H -2.38465   1.24867    1.82142    0.196778   -0.0489935  0.0198134
H -4.53586   1.87991    1.08439    0.0829444  -0.62829   -0.306685 
36
Energy=-232.178793331 Properties=species:S:1:pos:R:3:forces:R:3
C -1.21743   5.08276  -2.23054  -1.06822     1.37277    0.380069 
N -2.00291   4.01939  -2.77828  -0.599962    0.112212  -0.615721 
C -2.57781   4.09973  -4.11292   1.58896    -0.956811  -0.20772  
C -2.02749   2.81625  -2.09371   0.0876489  -1.17272    1.55739  
C -1.0839    1.8121   -2.32351  -0.5394     -0.505338  -0.262424 
C -0.98451   0.713471 -1.48934  -0.85742     0.436506   0.20796  
C -1.81715   0.520179 -0.352962  1.5766      1.24867   -2.29945  
C -1.50072  -0.612749  0.444271 -3.06648    -1.65855    1.55394  
C -0.411038 -1.18793   0.932474  1.62502     0.554787   0.151942 
C -0.20009  -2.28614   1.87952  -2.20618    -1.0535    -0.960185 
C  0.78458  -2.49409   2.84758   0.524389    0.71406   -0.78639  
C  0.802188 -3.60285   3.65103  -0.238056   -1.5469     0.232557 
C -0.174464 -4.60309   3.46754   0.00676533  1.02287   -0.585829 
N -0.214177 -5.79772   4.2478   -0.894677   -0.192183   0.876128 
O  0.81322  -6.38864   4.42826   1.21995    -0.283649  -0.0329009
O -1.27282  -6.16122   4.74242   0.117156    0.552421  -0.685928 
C -1.1085   -4.45484   2.43758  -0.103697    0.293695   0.796541 
C -1.17328  -3.30428   1.67963   1.0445     -0.296245   0.951031 
C -2.85183   1.45116  -0.216103  0.434105   -0.515193   0.691774 
C -2.90176   2.56727  -1.00936  -0.303754    1.35217   -0.524075 
H -1.94138   5.92555  -2.18306   0.619705    0.337541  -0.129136 
H -0.2611    5.47276  -2.66767  -0.703436   -0.861736  -0.345806 
H -1.02259   4.86346  -1.19107   0.259685   -0.304062   0.276892 
H -2.9947    3.12517  -4.40745  -0.435205    0.382868   0.530095 
H -3.27416   4.91988  -4.28837   0.088235   -0.0805638  0.268561 
H -1.7088    4.15061  -4.78551  -0.166133    0.690021  -0.502377 
H -0.543903  1.8327   -3.25403   0.442131    0.111678   0.0356437
H -0.356133 -0.100663 -1.75471   0.712823   -0.279419  -0.0896629
H -2.48486  -1.06337   0.721793  0.57203     0.0710194  0.509737 
H  0.514011 -0.807414  0.581862  1.0092      0.78712   -0.128406 
H  1.65013  -1.84158   2.88864  -0.320329    0.295319   0.160077 
H  1.58945  -3.79704   4.38363  -0.294532    0.293707  -0.252649 
H -1.83567  -5.22842   2.36196  -0.412985   -0.427024  -0.347402 
H -1.89277  -3.23195   0.892833 -0.17913     0.10214   -0.133703 
H -3.57294   1.37773   0.585249  0.0353754  -0.200708   0.0903777
H -3.66543   3.32137  -0.750096  0.425321   -0.396988  -0.380938 
36
Energy=-231.773923688 Properties=species:S:1:pos:R:3:forces:R:3
C  0.937341  -4.99704    0.29959   -1.23978   -0.896601   0.764505 
N  1.61864   -3.92173    0.950201   1.25133   -1.08422    0.320948 
C  2.99009   -4.10915    1.39463    0.0315326  1.53582   -0.350721 
C  1.04549   -2.6615     0.939205  -1.36509    1.18112   -0.0229006
C  1.29046   -1.74359   -0.0849724  0.470541   0.505203   0.531108 
C  0.550254  -0.581198  -0.20178    0.248924  -0.401228   1.23725  
C -0.499072  -0.232558   0.692293   0.342855  -0.833477  -2.61061  
C -1.25584    0.84518   -0.0585118  1.13957    1.55285    3.19324  
C -2.52261    0.991118  -0.419851   0.0541195 -0.529677  -0.626824 
C -3.24224    2.20456   -0.78087   -0.464032   0.430236   0.464904 
C -2.64077    3.30289   -1.39882    0.613061  -0.034555   0.382572 
C -3.31673    4.46788   -1.64596   -0.989918   1.12467    0.32173  
C -4.65429    4.59324   -1.21794    0.91206   -0.821776  -0.0440571
N -5.41968    5.77694   -1.44408    0.61622    1.26818    0.574754 
O -6.54599    5.67319   -1.84148   -0.926009  -0.616801  -0.354377 
O -4.9197     6.86027   -1.17216    0.397277  -0.599724  -0.1739   
C -5.23955    3.53799   -0.511441   0.0847358  0.101872  -0.92769  
C -4.58492    2.33756   -0.330116   1.06054    0.512057  -0.497361 
C -0.638479  -1.08061    1.79564   -1.15831    0.848771  -0.755514 
C  0.0558288 -2.25971    1.86726    0.731015  -1.38274    0.368787 
H  0.424327  -5.5298     1.13003    0.0673528 -0.622769  -0.410945 
H  1.44304   -5.76439   -0.343205   0.299967   1.07843    0.666316 
H  0.11989   -4.59115   -0.277986  -0.16096    0.238364  -0.475275 
H  3.15354   -3.59121    2.35137   -0.301046  -0.581788   0.267283 
H  3.32453   -5.14635    1.42101   -0.352051   0.305019  -0.0293692
H  3.61664   -3.49454    0.731435   0.537052  -0.486582  -0.323697 
H  2.17238   -1.88341   -0.685433  -0.0940425 -0.146932  -0.456227 
H  0.837676   0.164258  -0.901624   0.0793379  0.159256  -0.79721  
H -0.650861   1.77556    0.0718942 -0.470642  -0.383509  -0.348082 
H -3.0527     0.0982031 -0.63233   -0.842252  -0.776645   0.412568 
H -1.56982    3.30812   -1.5711    -0.17701   -0.31658   -0.309034 
H -2.84663    5.34813   -2.09132   -0.0809401 -0.454252   0.0415881
H -6.25772    3.67896   -0.235045  -0.524457  -0.0968466  0.422028 
H -5.05927    1.55793    0.22587   -0.074181  -0.327292   0.0613656
H -1.37386   -0.888897   2.56376   -0.0990665  0.181856  -0.053313 
H -0.210103  -2.93762    2.69719    0.382298   0.370282  -0.46384  
36
Energy=-232.070424081 Properties=species:S:1:pos:R:3:forces:R:3
C -5.55815  -2.85876    2.10287     0.091351  -1.60872   -0.362217 
N -5.65055  -1.86612    1.07777    -1.36475    0.69849   -0.0890721
C -6.93537  -1.29519    0.70552     0.412758  -0.868127  -0.90273  
C -4.49265  -1.23187    0.660882    1.927      0.18409   -0.19088  
C -4.01954  -0.0706128  1.27664    -0.0465458  0.441113  -0.938207 
C -2.75944   0.428048   1.00062     0.880256  -0.165635  -1.1511   
C -1.86083  -0.187737   0.0866604  -0.512769  -1.89569    0.704798 
C -0.38763  -0.126824  -0.0272074   0.701429   0.77991    0.292379 
C  0.099499  1.03882   -0.427895    0.511968   1.92504   -1.10599  
C  1.43986   1.57184   -0.70603     0.887133  -2.3966     1.07791  
C  1.86948   2.52478   -1.63193    -0.985135  -0.19819   -0.314853 
C  3.19315   2.81957   -1.82213     1.46868   -0.341248  -0.0425102
C  4.16982   2.10371   -1.09987    -1.05346   -0.139595   0.123057 
N  5.56949   2.33557   -1.2569      0.559272   0.292256   0.944753 
O  5.97485   2.63578   -2.34448     0.0431197  0.296526  -1.2611   
O  6.30555   2.26366   -0.281923   -0.762225  -0.325981  -0.0583495
C  3.75958   1.0794    -0.240976    0.0130559  0.791207   0.321969 
C  2.42515   0.834663   0.00772017  0.591106   0.869305  -1.04976  
C -2.39626  -1.26113   -0.632461   -0.0274214 -0.255401   0.491346 
C -3.61999  -1.7842    -0.306363   -1.43555   -0.953468  -0.0642946
H -5.69809  -3.81568    1.5539     -0.31557   -0.21367    0.616918 
H -6.2069   -2.88673    3.01725     0.169068   0.745119  -1.01174  
H -4.5339   -2.91367    2.44121     0.362782   0.23352    0.294502 
H -7.60109  -2.13442    0.454823   -0.208597   0.0819721  0.633832 
H -7.38024  -0.614153   1.43119    -0.0315082 -0.0161899  0.0357727
H -6.83194  -0.826795  -0.284452    0.211055   0.411511   0.462613 
H -4.71737   0.515253   1.84908     0.1255     0.0025349  0.436931 
H -2.47051   1.37952    1.37388     0.288837   0.443738   0.713157 
H  0.344864 -0.94891    0.16315    -1.38303    0.348947  -0.0579205
H -0.614265  1.77512   -0.695949   -0.962199   0.7011    -0.110463 
H  1.16248   2.95724   -2.33176    -0.140453   0.172345   0.363331 
H  3.54437   3.53302   -2.57167    -0.300246  -0.165681   0.325174 
H  4.538     0.590305   0.29548     0.325507  -0.535108   0.275485 
H  2.14932   0.035141   0.660892   -0.101562  -0.0484005  0.24543  
H -1.81935  -1.77758   -1.38612     0.151846   0.113579   0.03545  
H -3.91214  -2.71352   -0.826071   -0.0907053  0.595407   0.316378 
36
Energy=-232.026291763 Properties=species:S:1:pos:R:3:forces:R:3
C -0.827698  -5.01963  -2.04128   -0.0349699  -2.11852   -0.32059   
N -0.623613  -4.83694  -0.634118   0.331632   -0.0312036  0.494419  
C  0.0746275 -5.77848   0.227541  -1.19128    -0.259767  -0.31264   
C -0.842187  -3.55305  -0.164372  -0.823611    1.95633    0.137887  
C  0.172182  -2.59324  -0.128049  -0.025799    0.0393657  0.826139  
C -0.104218  -1.26367   0.133744  -0.815251   -0.628851   0.259143  
C -1.41626   -0.774861  0.381977   2.49395    -1.65286   -1.18179   
C -1.46633    0.647951  0.504909  -2.56465     1.12222    2.72668   
C -1.11699    1.71581  -0.1981     0.270501   -0.238873  -1.45521   
C -1.42711    3.13825  -0.0441992  0.331121   -0.0824676  2.48388   
C -1.85439    4.08765  -0.974794   0.603701   -0.810188  -0.625826  
C -2.12189    5.38562  -0.629956   0.314326    1.33315    0.877537  
C -1.91135    5.80322   0.700186   0.119224   -1.18071   -0.382009  
N -2.14575    7.14153   1.13783   -1.07361     0.383612   0.693748  
O -1.66134    8.03572   0.502959   0.624448    0.574789  -0.884583  
O -2.86087    7.343     2.11022    0.439076   -0.759443  -0.237843  
C -1.39111    4.88885   1.62132   -0.840093    0.172428  -0.181891  
C -1.19448    3.56366   1.29317   -0.353132    0.91693   -1.0142    
C -2.40152   -1.76161   0.489582  -0.0977282   1.08234   -0.272994  
C -2.12837   -3.06492   0.166746  -0.0701709  -1.44108   -0.424261  
H -0.538161  -6.08378  -2.18418    0.0710887   0.496154  -0.428386  
H -0.382029  -4.4244   -2.88082    0.238529    0.0445551  1.29725   
H -1.89673   -5.03001  -2.19498   -0.638767    0.324797  -0.379152  
H -0.287901  -6.78164  -0.0418464  0.570105    0.0276343 -0.321005  
H  1.16294   -5.71589   0.227455   0.0499448  -0.0293054 -0.00934171
H -0.339754  -5.68822   1.24257    0.426904    0.504704  -0.110372  
H  1.19144   -2.93751  -0.149948   0.228697    0.0862417 -0.383183  
H  0.690119  -0.576005  0.289462   0.590196    0.407332  -0.313467  
H -2.04101    0.821726  1.44732   -0.120911    0.539952  -0.573138  
H -0.491188   1.5388   -1.03504    0.324709   -0.303642  -1.19497   
H -1.84748    3.85002  -2.03315   -0.36036    -0.267458   0.137521  
H -2.41722    6.14756  -1.3555     0.00710074 -0.45992    0.168378  
H -1.27606    5.25272   2.61495    0.323977    0.038188   0.607759  
H -0.783554   2.89668   2.01996    0.00264699 -0.248628   0.140718  
H -3.42691   -1.51064   0.720133   0.00435023  0.214719   0.0581329 
H -2.98856   -3.75673   0.143663   0.644102    0.247476   0.0976532 
36
Energy=-231.775230597 Properties=species:S:1:pos:R:3:forces:R:3
C  1.29099    4.29413   2.44971  -0.590406   1.45017    -0.261878 
N  1.87071    3.69978   1.28544   1.11654   -0.72653    -0.724123 
C  3.25982    3.8811    0.881833 -0.161891   1.51705     1.70109  
C  1.17694    2.68988   0.640775 -1.87431   -1.00578    -0.499001 
C  1.32569    1.34598   0.991909  0.389221  -0.19472    -0.772597 
C  0.474705   0.374497  0.49719   0.144715   1.02636    -0.716906 
C -0.599148   0.658151 -0.390719  1.27794    0.109761    2.65247  
C -1.39845   -0.570402 -0.486091 -0.609577  -0.1452     -3.6724   
C -2.45419   -1.11041   0.105853  0.954111   0.231223    0.917142 
C -3.29248   -2.25758  -0.238859 -0.529319  -0.00794053 -1.62623  
C -2.89811   -3.59656  -0.199602  0.719927   0.341393   -0.0751113
C -3.69016   -4.60966  -0.670208 -1.07025   -0.697403   -0.842774 
C -4.92895   -4.29646  -1.26628   0.690817   0.702065    0.345807 
N -5.79823   -5.29516  -1.79958  -0.989581   0.306662    0.0853629
O -5.36184   -6.39938  -1.9656    0.782251  -1.02635    -0.0861047
O -6.9652    -5.0114   -2.03447   0.53486    0.448409    0.135054 
C -5.29389   -2.95336  -1.40081  -0.0768657 -0.4071      0.785559 
C -4.53256   -1.93893  -0.858806  0.805591  -0.954246    0.218658 
C -0.649286   1.97776  -0.851275 -1.08188   -1.06317     0.131618 
C  0.157431   2.94254  -0.307344  0.788709   1.28182     0.48596  
H  0.970677   5.29911   2.09746   0.161471   0.2107      0.67984  
H  1.82478    4.42443   3.42738   0.268673  -0.492166   -1.10896  
H  0.356755   3.79648   2.66445  -0.160538  -0.455669    0.142064 
H  3.84702    3.88895   1.81214   0.426199  -0.602918   -0.141229 
H  3.68298    3.21613   0.128786 -0.584334   0.0321417   0.304257 
H  3.34613    4.93785   0.588652  0.155252  -0.0702155  -0.703059 
H  2.214      1.06164   1.52852  -0.0674678 -0.106633    0.458981 
H  0.684237  -0.652763  0.667278  0.0351749 -0.590819    0.556961 
H -1.10251   -0.984431 -1.48088  -0.469782  -0.332741    0.41288  
H -2.66145   -0.772159  1.08874  -0.552728   0.750472    0.857533 
H -1.88179   -3.85393   0.07878  -0.167558   0.166551    0.35737  
H -3.37642   -5.65637  -0.682661 -0.0457145  0.418369    0.171485 
H -6.24941   -2.77826  -1.83583  -0.420698   0.332756   -0.406871 
H -4.83688   -0.923306 -0.992388 -0.0170776  0.324943    0.10067  
H -1.39599    2.2974   -1.56389  -0.112592  -0.177768   -0.0552377
H -0.0366644  3.98224  -0.624244  0.331106  -0.59348     0.191716 
36
Energy=-232.518754117 Properties=species:S:1:pos:R:3:forces:R:3
C -2.83544    1.54149   -5.03511  -1.21489   -0.196855  -1.85024   
N -3.67347    1.75543   -3.89171   0.612453   0.979423   1.51832   
C -5.07028    2.16217   -3.93549   0.218146  -1.80863   -0.0474747 
C -3.09968    1.41174   -2.6795    1.36509   -0.0788606  1.38098   
C -3.26004    0.143881  -2.11531  -0.327896   0.28284    0.780224  
C -2.51133   -0.258183  -1.02422   0.287251   0.82159    0.52153   
C -1.5371     0.568733  -0.400445 -1.09275    0.216647  -1.32498   
C -0.628063   0.181812   0.614566  1.09185    1.45063    0.837784  
C -0.608805  -0.954943   1.29574   0.260894  -0.401955   0.764106  
C  0.246074  -1.27442    2.42495  -0.398264  -0.866001   0.107854  
C  1.44501   -0.611704   2.69571   0.251408   0.136894  -0.57126   
C  2.22974   -0.924061   3.7736    0.621666  -0.944808   0.946316  
C  1.84981   -1.98715    4.61828  -0.42468    0.634846  -1.03501   
N  2.62036   -2.36505    5.75911   1.40789   -0.621776  -0.224301  
O  2.0951    -2.38089    6.83667  -0.906435   0.144967   0.683593  
O  3.78172   -2.71309    5.59292  -0.388739   0.452433  -0.454258  
C  0.703091  -2.72315    4.30436   0.0555438  0.784878   0.482181  
C -0.127231  -2.36053    3.26439   1.04009    0.6866    -0.343643  
C -1.48825    1.88279   -0.876761  0.384275  -0.215272  -0.377654  
C -2.18759    2.25044   -1.99623  -0.324166   0.831838  -1.13176   
H -3.31514    0.694718  -5.57318   0.588832  -0.197655  -0.163089  
H -1.72569    1.3812    -5.05778  -1.24363    0.202384   1.17459   
H -3.04448    2.3899    -5.66999   0.328533   0.569712  -0.665924  
H -5.51027    2.1211    -2.92799   0.58409    0.58132   -0.128793  
H -5.28317    3.10259   -4.44403   0.246717  -0.0764933  0.0764396 
H -5.58891    1.31526   -4.40867  -0.445086   0.332729  -0.667092  
H -4.09082   -0.453443  -2.44831   0.132345  -0.369317  -0.225727  
H -2.74039   -1.16925   -0.528659 -0.0234522 -0.797466  -0.0625029 
H  0.0940882  0.976099   0.924747 -0.578681  -0.576753  -0.398635  
H -1.36358   -1.65781    1.05133  -0.41816   -0.791897  -0.00470984
H  1.85823    0.0790892  1.9686   -0.324642   0.165503   0.179883  
H  3.18951   -0.441271   3.97346  -0.440996  -0.0117917 -0.156735  
H  0.452104  -3.49746    4.99019  -0.277025  -0.609837   0.146158  
H -0.988487  -2.95448    3.04665  -0.317787  -0.045777  -0.0715867 
H -0.816987   2.61266   -0.447526  0.0349105 -0.100873   0.173277  
H -1.99035    3.26331   -2.38898  -0.364709  -0.563212   0.132151  
36
Energy=-232.758225037 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74117   1.39064   -0.624308   0.423152    0.665981  -0.361545 
N  6.04628   0.627808   0.380897   1.54515     0.315508  -0.346744 
C  6.79153   0.198784   1.51919   -0.222046   -0.0221524  0.355331 
C  4.7143    0.335155   0.233117  -0.434115   -0.554244  -0.961313 
C  3.76115   1.08336    0.890319  -0.322169   -0.594972   1.26715  
C  2.44366   0.725942   0.770377  -1.3713      0.726076   0.721407 
C  1.96645  -0.27225   -0.0725181  0.801319    0.424421   0.159605 
C  0.590205 -0.516672  -0.259897  -1.74406     0.480861   0.0243621
C -0.475892  0.316795  -0.0859164  1.26242     0.288452  -0.235733 
C -1.83651  -0.0225441 -0.300336  -1.55682    -0.568869  -0.102698 
C -2.33613  -1.34874   -0.305277   0.194637    0.375501   0.491256 
C -3.68476  -1.60917   -0.298215  -0.0493403   0.797213  -0.309895 
C -4.61813  -0.571936  -0.38819    0.397078   -0.704531   0.681335 
N -6.02785  -0.864607  -0.251882   0.294692    1.13118   -0.853813 
O -6.39567  -1.95359    0.0895043  0.218412   -0.988169   0.382428 
O -6.79197   0.0348198 -0.549934  -0.0446322   0.313637   0.0676267
C -4.15314   0.734238  -0.429894  -0.259675   -0.124737  -0.13357  
C -2.80623   1.00457   -0.406896   0.299065   -0.561026  -0.111265 
C  2.94647  -1.00198   -0.740059  -0.484781   -0.622834  -1.26449  
C  4.25818  -0.685562  -0.637678   1.18492     0.847252   0.333231 
H  6.33762   1.21878   -1.621      0.280563   -0.619909  -0.175561 
H  7.89059   1.39458   -0.638641  -1.79595    -0.549009   0.267919 
H  6.40299   2.39427   -0.423476   0.431178    1.20057   -0.0422892
H  7.18226  -0.7507     1.22142    1.39365    -0.757183   0.115575 
H  7.55739   0.912573   1.91531   -0.701025   -0.54143   -0.538637 
H  6.09025  -0.0822625  2.28554   -0.346256    0.354769   0.728733 
H  4.0331    1.75939    1.69174    0.141642    0.23608   -0.368901 
H  1.68851   1.24129    1.38308    0.40264    -0.0517958 -0.342235 
H  0.329336 -1.46317   -0.66496    0.0418953  -0.849478  -0.222623 
H -0.343048  1.37492    0.129863   0.286948   -0.205372   0.180024 
H -1.65582  -2.16793   -0.146634   0.0851603  -0.0943578 -0.158942 
H -4.07494  -2.58375   -0.246183  -0.175088   -1.10362    0.0780301
H -4.93436   1.46158   -0.450785  -0.00474748  0.732777  -0.0982815
H -2.43421   2.00108   -0.500074  -0.0852716   0.511463   0.148879 
H  2.73052  -1.76648   -1.4966    -0.436571    0.167627   0.545077 
H  4.9551   -1.23098   -1.24776    0.349327   -0.0556818  0.080571 
36
Energy=-231.459261805 Properties=species:S:1:pos:R:3:forces:R:3
C -2.59213   2.22672    3.54211   -0.777536  -0.352497    1.09654  
N -2.77676   1.07527    2.68958    0.824163   1.39723     1.87382  
C -3.97123   0.295057   2.7429    -0.107593   0.161221   -0.460142 
C -1.74015   0.767953   1.84538    1.27705   -0.634057   -0.105448 
C -1.77049   1.17762    0.529532  -0.645431  -1.10144    -0.69605  
C -0.748827  0.800962  -0.302482   0.230131   0.224736   -1.57644  
C  0.399734  0.130801   0.105291   0.0753336  1.09418     0.179283 
C  1.54656   0.184998  -0.771173   2.00761   -2.93036    -0.335488 
C  2.62071  -0.640635  -0.609803   0.239647  -0.995067    1.69362  
C  3.88225  -1.06324   -1.26106   -0.0450616  1.99718    -2.89901  
C  3.69799  -1.55839   -2.57609    0.150633   0.60906     0.224855 
C  4.70526  -1.51412   -3.50889    1.07772   -0.313599    0.518322 
C  5.98551  -1.06969   -3.16453   -0.737259   0.558274    0.224453 
N  7.01864  -0.909583  -4.16465   -0.359785  -1.21811    -0.671933 
O  7.42791   0.1779    -4.46063    0.0781693  0.862904    0.484556 
O  7.36982  -1.93053   -4.72681   -0.0990726 -0.136022    0.190832 
C  6.20386  -0.621283  -1.8702     0.149372  -0.348198   -0.445547 
C  5.19335  -0.63409   -0.939346  -1.14159   -0.51703     0.298704 
C  0.415998 -0.256272   1.44262    1.5827    -0.151389    0.307486 
C -0.579853  0.0878006  2.2918    -1.42175    0.520901    0.337582 
H -2.73298   3.18452    3.04355    0.686592   0.147569   -0.461079 
H -1.71063   2.26968    4.27866   -0.895254  -0.349348   -1.31378  
H -3.50353   2.1425     4.11152   -0.212911   0.368287    1.07246  
H -3.66387  -0.68509    2.44677   -0.0306215 -1.15903     0.485678 
H -4.57361   0.327794   3.68577    0.884244  -0.00568099 -0.765783 
H -4.5583    0.606782   1.89658   -1.24406    0.36966    -0.294054 
H -2.68286   1.54786    0.0781476  0.134472   0.373035    0.26761  
H -0.822232  1.02104   -1.37832    0.0235803  0.174224    0.497224 
H  1.50138   0.643137  -1.72828   -0.318096   0.865125   -0.315457 
H  2.69247  -1.32458    0.23335   -0.977442   0.357189    0.933104 
H  2.70767  -1.82398   -2.90441   -0.0938437 -0.127636    0.0594035
H  4.57211  -1.82512   -4.50403   -0.405638  -0.381034   -0.990439 
H  7.1947   -0.257821  -1.70926    0.307849   0.244141    0.701649 
H  5.36424  -0.349405   0.0754812  0.216618   0.447323    0.324182 
H  1.27953  -0.721292   1.93407   -0.145024   0.0275701  -0.657227 
H -0.463818 -0.165041   3.33005   -0.287912  -0.0793067   0.216505 
36
Energy=-231.535712705 Properties=species:S:1:pos:R:3:forces:R:3
C  4.74355   4.45986   -0.453889   -0.769678   0.138441   0.555339 
N  4.76465   3.1987    -1.15358     1.66855    1.39317    0.600535 
C  5.82869   2.99696   -2.08226     0.0217401 -0.389543  -0.150949 
C  3.84872   2.21347   -0.885131   -1.14559   -0.0821731  0.165278 
C  4.16272   1.19057   -0.0160535   0.542857  -1.0903    -0.769507 
C  3.24841   0.18926    0.182267    0.239378  -1.4469     0.687452 
C  1.95708   0.180879  -0.334433    0.107428   0.354103   0.463516 
C  1.05517  -0.754242   0.287448   -2.70302   -0.943986  -1.07676  
C -0.302921 -0.740688   0.157431   -2.63606    1.60072    0.723628 
C -1.5722   -1.36706    0.801724    3.05586   -2.45946   -0.660162 
C -2.65285  -1.82216    0.00579312  0.937065   0.32126   -0.104932 
C -3.33242  -2.97688    0.308259    0.0300876  0.198057   1.07273  
C -3.04747  -3.69491    1.47375     0.237372   0.167545  -0.0843254
N -3.70077  -4.95595    1.75171     0.0733338  0.269516  -1.54569  
O -3.56351  -5.53053    2.79514     0.371557   0.209833   0.959612 
O -4.33016  -5.41356    0.815682   -0.363511  -0.0664466 -0.149987 
C -2.02311  -3.24505    2.29373    -0.487359   0.0948934  0.291168 
C -1.31836  -2.10742    1.98244    -0.447792   0.290635  -0.160475 
C  1.65673   1.23381   -1.19447    -1.71064    0.105239   0.188664 
C  2.53793   2.23499   -1.42323     1.39515    0.781012   0.11083  
H  4.25354   5.21218   -1.07006     0.513867   0.591944  -0.384671 
H  5.67497   4.89161    0.0632566  -0.954144  -1.0749    -1.09186  
H  3.99484   4.27513    0.299283   -0.123168   0.2175     0.932765 
H  5.50617   3.53987   -2.94486     0.67726    1.00045   -1.02815  
H  6.85916   3.25515   -1.72953    -0.919533  -0.0850665 -0.169795 
H  5.78179   1.98024   -2.43179     0.390817  -0.739534   0.184776 
H  5.18439   1.01499    0.297955   -0.119887   0.398754   0.264476 
H  3.53442  -0.689876   0.779397   -0.0663689  0.527631  -0.0428256
H  1.44113  -1.68268    0.629532    0.679987  -0.27361    0.845438 
H -0.817616  0.0630077 -0.365062    0.887415   0.588592  -0.569048 
H -2.84343  -1.3496    -0.942595   -0.06173    0.156389  -0.0915947
H -4.09969  -3.36028   -0.299231   -0.745064  -0.190064  -0.798462 
H -1.84421  -3.87838    3.13436     0.440262   0.0441945  0.607287 
H -0.569535 -1.71713    2.63593     0.48098   -0.173925   0.24447  
H  0.661022  1.4112    -1.61938     0.2801    -0.620085   0.189853 
H  2.21158   3.06275   -2.02629     0.222476   0.186118  -0.208629 
36
Energy=-231.686347937 Properties=species:S:1:pos:R:3:forces:R:3
C  3.28702   -4.9484    1.45353     1.10116    -0.559989   0.963228  
N  3.81345   -4.08606   0.418905   -1.26897    -0.763486   1.39415   
C  4.86151   -4.52653  -0.443364   -0.207287   -0.04652   -0.260152  
C  3.2183    -2.85759   0.28348    -0.167095    1.26899    0.288886  
C  2.22322   -2.66655  -0.651148    0.668735    0.410758  -1.0685    
C  1.69304   -1.4121   -0.803381   -1.19286     0.646799  -0.876173  
C  1.99318   -0.320927  0.00523102  0.322948   -1.9644     0.372056  
C  1.25427    0.870676 -0.185153   -1.93587     1.77796    0.651165  
C -0.0462301  1.18781   0.0787124   2.35666    -1.61502   -1.35988   
C -0.561857   2.47599  -0.3101     -1.59065     1.85068    0.780163  
C -0.756116   3.12708  -1.55379     0.130408   -1.442      0.691161  
C -1.52074    4.26329  -1.65899    -0.0528202   0.48395    1.16267   
C -2.05465    4.87876  -0.522648    0.63851    -0.668897  -0.565589  
N -2.92547    6.02487  -0.668947   -1.09596    -0.391091   0.204382  
O -2.52267    7.15084  -0.581467    0.817653    0.28044    0.026399  
O -4.09881    5.74691  -0.835395    0.103074   -0.211897  -0.109942  
C -1.84096    4.28538   0.712776   -0.252068    0.679525  -0.228235  
C -1.10249    3.132     0.82305     0.103854    0.218984  -0.800723  
C  2.98754   -0.543035  0.954162   -0.414533    1.21702    0.977099  
C  3.54207   -1.76535   1.12632     0.264997   -1.67607   -0.381847  
H  2.81796   -5.85167   1.06642    -0.852001    0.149737  -0.253073  
H  2.70651   -4.53504   2.35548     0.801585   -0.0877999 -1.83671   
H  4.23193   -5.32878   1.80626     0.365192   -0.637683   1.32647   
H  5.64115   -3.80927  -0.30009     1.43539     0.0279838  0.292673  
H  5.18686   -5.59269  -0.341365   -0.456839    1.12858    0.150164  
H  4.54689   -4.31164  -1.44981    -0.243922   -0.514567  -0.948269  
H  2.04156   -3.39313  -1.43366    -0.193124   -0.213174   0.374275  
H  0.985331  -1.2232   -1.62479     0.145512   -0.211513   0.437348  
H  1.85298    1.70874  -0.444328    0.507743    0.720568  -0.599452  
H -0.72357    0.475138  0.544703    0.114462    0.182938  -0.245399  
H -0.438541   2.63825  -2.45892     0.246821   -0.0252533 -0.0781978 
H -1.72211    4.72941  -2.57928    -0.00920693  0.234514  -1.09803   
H -2.32269    4.79608   1.51706     0.0656907  -0.107352   0.792277  
H -0.879524   2.69948   1.77349    -0.228855   -0.0836512  0.454316  
H  3.28091    0.1903    1.71548    -0.302804    0.175943  -0.622059  
H  4.23918   -1.89082   1.93481     0.27446    -0.235004  -0.00666242
36
Energy=-231.782060145 Properties=species:S:1:pos:R:3:forces:R:3
C -2.58782   0.568061  4.08377  -1.48206   -0.13473    0.296327 
N -2.67782   1.18874   2.78264   0.834263  -0.800076   1.07406  
C -3.77904   2.01682   2.41235   0.0460067 -0.0407895  0.0935332
C -1.62205   0.9813    1.93175   0.737276  -0.830972  -0.740468 
C -0.631075  1.93163   1.80907  -0.362948   0.894795  -1.15051  
C  0.376692  1.72104   0.904655  1.05941    1.04911   -0.465516 
C  0.554522  0.551086  0.173791  0.465373   0.0133156  0.977792 
C  1.85895   0.381681 -0.41554   0.287431  -1.93237   -2.66686  
C  2.30174  -0.769869 -0.998096 -1.41552   -1.57934    0.101361 
C  3.38487  -1.22254  -1.86351   2.16887    2.36225   -0.266573 
C  3.76832  -0.281862 -2.85171   0.425577  -0.0479822  0.611258 
C  5.00006  -0.336525 -3.4571    0.321734  -0.982269  -0.013992 
C  5.88555  -1.38589  -3.19274  -0.687093   0.253057  -0.0153425
N  7.20946  -1.38665  -3.7768    0.361474   0.88606    0.748254 
O  7.61947  -2.29674  -4.44115  -0.412847  -0.785607  -0.267149 
O  7.88446  -0.416841 -3.48433  -0.154219   0.255824  -0.0908304
C  5.51507  -2.34503  -2.2617    0.181727   0.0184115 -0.675743 
C  4.29696  -2.2808   -1.62934  -1.16763    0.508751  -0.0315677
C -0.448915 -0.401706  0.328235  0.834773  -1.46173   -0.355632 
C -1.4655   -0.224304  1.20361  -0.832551   0.799608   1.01252  
H -1.89719   1.05539   4.77029   0.771019  -0.207121  -0.260775 
H -2.52502  -0.575958  4.17685   0.142334   1.55327   -0.615355 
H -3.54132   0.886226  4.47309  -0.713936  -0.496965   0.769074 
H -4.57813   1.31609   2.29715  -1.50231   -0.0408091  0.394454 
H -4.01081   2.87849   3.08818   0.21776   -0.70784   -0.408241 
H -3.62877   2.34785   1.39947   0.41182    0.616129  -0.284035 
H -0.764106  2.93416   2.19701   0.0682242 -0.246335   0.405863 
H  1.10491   2.52392   0.714015 -0.227875  -0.342483   0.346399 
H  2.41819   1.24126  -0.691884  0.431929   0.797146   0.505847 
H  1.71537  -1.6859   -0.96824  -0.795164   0.120714   1.02213  
H  3.15489   0.587301 -3.01702  -0.176465  -0.0444602 -0.119441 
H  5.32437   0.382976 -4.15129   0.10761    0.895024  -0.698756 
H  6.26899  -3.08079  -2.08849  -0.0797301 -0.676238   0.426356 
H  3.97492  -3.04525  -0.957011  0.180223  -0.296451   0.496566 
H -0.414346 -1.40373  -0.11697   0.305245   0.575154  -0.232171 
H -2.15744  -1.03543   1.34023  -0.349715   0.055952   0.0771647
36
Energy=-231.829051807 Properties=species:S:1:pos:R:3:forces:R:3
C  3.00269    4.50351   3.10619   0.842651   0.225704   -0.0132811 
N  1.71364    4.20291   2.53747  -0.0714467  1.08609     2.03314   
C  0.614639   5.05043   2.8791    0.170794   0.265204   -0.544255  
C  1.53312    3.09623   1.74731   0.29206   -1.4971      0.434014  
C  1.53213    3.21535   0.373989 -1.40314    0.310359   -0.300913  
C  1.28733    2.10078  -0.384778 -0.13155   -0.260825   -1.61      
C  1.15869    0.810891  0.11942   1.20034    0.287108    0.00452498
C  1.34387   -0.308371 -0.775039 -2.49446   -2.42897     0.0386983 
C  0.730743  -1.50366  -0.536557 -0.997091  -0.189792    1.66708   
C  0.473693  -2.78017  -1.20254   1.72896    0.00446497 -2.77328   
C  0.155931  -2.65605  -2.57806   0.636689  -0.229738    0.130294  
C  0.315981  -3.70474  -3.45058  -0.347585  -0.901925    0.504502  
C  0.704047  -4.96793  -2.99352   0.474269   0.423189    0.231067  
N  0.975976  -6.05104  -3.91372  -0.763209   1.02795    -0.879701  
O  1.87744   -6.81946  -3.72772   0.541105  -0.373557    0.849139  
O  0.28315   -6.06477  -4.91447  -0.24119    0.0348132  -0.0621534 
C  0.977981  -5.12706  -1.64308  -0.236014  -0.0776212  -0.307488  
C  0.849402  -4.07521  -0.768518 -0.544003   1.0522      0.194371  
C  1.1816     0.713068  1.50811   0.363428  -1.51793     0.2732    
C  1.40983    1.79324   2.29064   0.152126   1.50702     0.25923   
H  3.46561    3.61648   3.53589  -0.152284  -0.0986808   0.73646   
H  3.12726    5.41194   3.79946  -0.81521   -1.49768    -1.01503   
H  3.61007    4.66226   2.22991   0.896367   0.67753    -0.407822  
H -0.137457   4.78785   2.16618  -1.16308   -0.346773    0.105496  
H  0.257339   5.08601   3.93929   0.339447  -0.348453   -0.743799  
H  0.911194   6.02664   2.53681   0.0294345  1.11346     0.455914  
H  1.45218    4.18353  -0.105065  0.453225   0.0104783   0.145222  
H  1.16686    2.20702  -1.47356   0.309501   0.0471848   0.429567  
H  1.71731   -0.211076 -1.76451   0.703142   0.535413   -0.384559  
H  0.131933  -1.66902   0.356705  0.385355   0.923749    0.881926  
H -0.0586313 -1.68173  -2.98272  -0.167822   0.0794773   0.0444039 
H  0.13864   -3.61709  -4.48287  -0.230559   0.310013   -1.0671    
H  1.31147   -6.10949  -1.39134   0.14906   -0.298771    0.695489  
H  0.997865  -4.19967   0.281526  0.378412  -0.206634    0.404629  
H  1.17106   -0.238269  2.05427  -0.198772   0.106247   -0.654836  
H  1.50384    1.6349    3.34963  -0.0889566  0.246813    0.245856  
36
Energy=-231.709050733 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72457   1.02437    1.21518   0.472662   -0.925098   -0.69095  
N  5.58588   0.741583   2.06038   2.07805     0.843862   -0.144833 
C  5.7392    0.861862   3.47452  -0.507124    0.575723    0.12344  
C  4.38345   0.431364   1.47762  -0.550742   -0.943993   -0.720749 
C  3.44714   1.41685    1.24877  -0.805013    0.00858296  0.990224 
C  2.23239   1.06332    0.722157 -1.54581     0.859159   -0.360796 
C  1.90235  -0.21219    0.276374  1.30042     0.199004   -0.0678648
C  0.715733 -0.548589  -0.410719 -1.99868     1.23497    -0.681897 
C -0.327414  0.276539  -0.714871  0.532737   -1.03819     2.41164  
C -1.64915  -0.301639  -1.03661  -0.772166    0.667845   -2.27435  
C -2.88033  -0.555368  -0.382197  1.44226     0.97076     0.178211 
C -4.05046  -0.707517  -1.08528   0.353379   -0.445166   -1.09618  
C -4.05331  -0.718131  -2.4835    0.375002    0.558815    0.21204  
N -5.28944  -0.775845  -3.23356  -0.471786   -0.311337    1.43518  
O -5.40757  -0.226556  -4.29283   0.650277    0.311345   -0.75775  
O -6.20684  -1.34438   -2.67068  -0.0615381  -0.22385     0.111665 
C -2.85295  -0.516447  -3.14871  -0.398997   -0.197907   -0.194262 
C -1.68272  -0.333341  -2.45242  -0.711658   -0.580192    0.30308  
C  2.87086  -1.18689    0.501113 -0.0146002  -1.03399    -1.0172   
C  4.0779   -0.877659   1.02897   1.15298     0.928711    0.734608 
H  7.61878   1.16731    1.81993  -0.221676    0.651681    0.0694249
H  6.70342   1.75622    0.328983 -0.530342   -0.61553     1.54168  
H  6.88108   0.0305582  0.828122  0.709241   -0.450807   -1.36921  
H  5.06154   0.141112   3.87968   0.0564916  -1.01248     0.758373 
H  6.77741   0.807733   3.8894   -0.997985   -0.164217   -0.698573 
H  5.26195   1.78819    3.74329   0.22343     1.12707     0.828118 
H  3.53642   2.39326    1.70908   0.325306    0.0261189  -0.364444 
H  1.43781   1.82105    0.646437  0.514517   -0.182892   -0.0499799
H  0.606723 -1.53257   -0.795273  0.00681933 -0.959002    0.336978 
H -0.266655  1.35216   -0.562597 -0.235515   -0.283962    0.177156 
H -2.93497  -0.465811   0.689282  0.0804706  -0.137774    0.174036 
H -4.98166  -0.84123   -0.616509 -0.827949   -0.131584    0.725137 
H -2.95598  -0.493529  -4.21107   0.479007    0.0445602  -0.582804 
H -0.743807 -0.238332  -2.95195   0.18774     0.219514   -0.445376 
H  2.79454  -2.21959    0.138973 -0.55089     0.431796    0.127256 
H  4.81252  -1.65964    1.09377   0.261672   -0.0215478   0.278973 
36
Energy=-232.049672322 Properties=species:S:1:pos:R:3:forces:R:3
C  4.06608  -4.75388  -1.12837   -0.0163491  -1.21704   -0.267492   
N  2.81742  -4.57816  -0.427561   0.911523   -0.074579  -1.4805     
C  2.02451  -5.69842  -0.0295034  0.510981    0.0703894  0.29673    
C  2.38418  -3.29256  -0.22454   -0.693031    1.25317   -0.978398   
C  2.58578  -2.67495   0.991241  -1.1719     -0.38961    0.737132   
C  2.0859   -1.41323   1.18127   -0.00891752  1.09325    1.23021    
C  1.48752  -0.640099  0.191925   1.24724    -0.44543    0.000396862
C  1.39315   0.79321   0.335752  -3.16456     0.496196  -0.275661   
C  0.241071  1.43707  -0.0101687  2.55498    -0.683533  -1.08128    
C  0.196245  2.89355   0.0383509 -1.77146     1.49253    0.84118    
C  0.616483  3.96683  -0.786207  -0.32713    -1.52068   -0.076059   
C  0.123364  5.23788  -0.619055  -0.268707   -0.149378   1.05943    
C -0.738483  5.54165   0.439281   0.195636   -0.281563  -1.11088    
N -1.3353    6.85673   0.516411  -0.127584   -0.540971   1.26566    
O -1.05663   7.70522  -0.28367    0.434417    0.193333  -0.861182   
O -2.08455   7.0465    1.45679   -0.162336   -0.108821   0.0621891  
C -1.12997   4.5169    1.2882    -0.0333364   0.523117   0.149197   
C -0.664869  3.23645   1.10959    0.452131    0.709027  -0.324201   
C  1.31155  -1.27851  -1.03282   -0.187198    1.22354   -0.967997   
C  1.7819   -2.52786  -1.25443    0.591283   -1.38233    0.468328   
H  4.84458  -4.0451   -0.850256  -0.463277    0.596204  -0.275055   
H  4.05142  -4.92715  -2.26466   -0.254739    0.464029   1.30577    
H  4.41523  -5.65671  -0.654074   0.591957   -0.914972  -0.335473   
H  1.24759  -5.26412   0.562642  -1.12173     0.0167519 -0.0973465  
H  1.6672   -6.41791  -0.808996   0.246824    0.810155   0.390256   
H  2.61709  -6.19808   0.716998   0.388188   -1.18687    0.252068   
H  2.88126  -3.24128   1.866      0.404997    0.0103608 -0.24082    
H  2.13721  -0.959415  2.18259    0.244817   -0.183252  -0.426581   
H  2.05883   1.38975   0.909327   0.934508   -0.114574   0.0789004  
H -0.611034  0.899637 -0.421165   0.241554    0.261788   0.00560185 
H  1.20592   3.75764  -1.66249    0.25372    -0.0755592 -0.0075168  
H  0.380168  6.03501  -1.25419    0.414307    0.646771  -0.80511    
H -1.82353   4.82906   2.0374    -0.305948   -0.308813   0.595721   
H -0.9099    2.45227   1.79161   -0.416004   -0.169445   0.275068   
H  0.928576 -0.780798 -1.9323    -0.0931218   0.240991   0.658171   
H  1.69246  -2.92893  -2.24767   -0.0317246  -0.354174  -0.0604447  
36
Energy=-232.110574964 Properties=species:S:1:pos:R:3:forces:R:3
C  2.53844    0.0924857  5.48904   0.214889  -0.90351   -0.645115 
N  1.37961    0.672383   4.85162   1.75825   -0.35565    2.56678  
C  0.519852   1.45726    5.67698  -0.229726   0.68971   -0.329183 
C  1.16617    0.518011   3.50541  -0.183716  -0.823727  -0.896754 
C  1.58551    1.4873     2.6195   -1.03767    0.792365  -0.0226307
C  1.30162    1.33143    1.28795   0.17222    0.873862  -1.25588  
C  0.722787   0.197376   0.728072  0.951446   0.204318   1.80962  
C  0.693921   0.156202  -0.692798  0.238902  -1.6829    -2.3431   
C  1.50996   -0.465728  -1.59212  -0.801696   0.761774   2.19861  
C  1.23934   -0.488426  -2.98809   0.0821613 -0.370444  -2.18035  
C  0.68073    0.537402  -3.79063   0.655629  -0.21829    0.798109 
C  0.672381   0.453771  -5.16162   0.224534  -0.994855  -0.140571 
C  1.12532   -0.696557  -5.81486   0.475375   0.847297   0.568156 
N  1.23446   -0.722142  -7.25684  -1.06732   -0.779634  -0.0861255
O  1.79283    0.16506   -7.83892   0.490438   0.796814   0.168694 
O  0.679346  -1.64591   -7.8227    0.161027  -0.25501    0.274104 
C  1.63601   -1.73415   -5.04894  -0.289227   0.0285296 -0.506195 
C  1.67571   -1.6459    -3.67839  -0.387183   0.611379   0.0985314
C  0.324599  -0.77595    1.64056   0.0877758 -1.25474   -1.26058  
C  0.57793   -0.652083   2.96407   0.547656   0.902421   1.50838  
H  2.23068   -0.430136   6.39344   0.1133     0.460906   0.510783 
H  3.52346    0.66129    5.6551   -1.54218   -0.132812  -0.271375 
H  2.73243   -0.729328   4.819     0.958876  -0.494715  -0.344353 
H -0.460836   1.08554    5.46981  -1.15275   -0.461261   0.709006 
H  0.773535   1.51682    6.76558  -0.109345  -0.354883  -1.24107  
H  0.48219    2.437      5.23337   0.121935   1.22971    0.310236 
H  1.88505    2.46979    2.96335   0.392369  -0.269354   0.1122   
H  1.52605    2.15253    0.590327  0.141219  -0.362175   0.340871 
H -0.221408   0.495147  -1.11146  -0.693104   0.719747  -0.421856 
H  2.38109   -1.03435   -1.27333  -0.14877    0.253251   0.0787247
H  0.405381   1.47229   -3.3332   -0.204724   0.0312981  0.127545 
H  0.313248   1.22741   -5.77584  -0.406512   0.971657  -0.38607  
H  2.0008    -2.55102   -5.63153   0.236408  -0.708661   0.219553 
H  2.00931   -2.46119   -3.07495   0.371184  -0.371531   0.0151077
H -0.0737875 -1.75688    1.3533   -0.029541   0.584169  -0.421424 
H  0.324695  -1.47853    3.603    -0.112136   0.0349465  0.337617 
36
Energy=-232.01998496 Properties=species:S:1:pos:R:3:forces:R:3
C  5.99021  -2.28607   -2.21066   -0.73823     0.360236  -0.703089  
N  5.18435  -2.61499   -1.05829    2.25303    -0.813438  -1.62267   
C  5.69943  -3.60752   -0.170634   0.0273233   0.391702   0.731434  
C  4.00067  -1.9643    -0.81914   -1.12581     0.197499  -0.548188  
C  3.96495  -0.873351   0.0227374 -0.29437    -0.428998   1.17716   
C  2.75644  -0.284609   0.288854  -0.527705    1.34376    1.04019   
C  1.55621  -0.624649  -0.326285   1.03194    -0.380494  -0.544193  
C  0.349246  0.0837356 -0.148246  -0.666714    1.79541    1.07295   
C  0.149914  1.27836    0.479966   0.695942   -2.52483   -0.0348351 
C -1.19353   1.71792    0.769066  -1.3545      2.19773   -0.0694709 
C -2.23387   1.2466     1.60811    1.60276    -0.0293369 -0.209658  
C -3.32932   2.02211    1.90012   -0.0377508   0.883117  -0.897271  
C -3.50776   3.27106    1.29729    0.425365   -0.966512   0.120925  
N -4.6259    4.10356    1.68466    0.430565    0.807944   0.741909  
O -5.63185   4.16903    1.03543   -0.230072   -0.484956  -0.670388  
O -4.4357    4.76442    2.68904    0.145234   -0.21393    0.0672434 
C -2.52457   3.73633    0.436522  -0.727753    0.210317   0.13432   
C -1.41103   2.9795     0.162636  -0.527749   -0.473577   0.443842  
C  1.6207   -1.71748   -1.18659   -1.00235     0.0950025 -1.04347   
C  2.79405  -2.33126   -1.46535    1.59657    -0.334443   0.112848  
H  6.29675  -3.20292   -2.71185    0.640663   -0.129796   0.263258  
H  6.84715  -1.52018   -2.18929   -1.02448    -1.02791    0.636387  
H  5.2267   -1.91929   -2.87737    0.00233702  0.820859  -0.793235  
H  4.83384  -4.01375    0.307465  -0.530046   -1.14409    0.15918   
H  6.39873  -4.37268   -0.593075  -0.875932    0.818759   0.0772697 
H  6.16083  -3.06322    0.634931   1.18281    -0.0471462  0.759105  
H  4.79798  -0.640315   0.67466    0.157518    0.154098  -0.433618  
H  2.70052   0.509103   1.04921    0.195767   -0.266328  -0.418279  
H -0.526645 -0.310761  -0.601205  -0.573778   -0.720775  -0.114075  
H  0.983362  1.89324    0.813309  -0.334482   -0.142984   0.0553147 
H -2.09212   0.332736   2.15931   -0.00285396 -0.240175  -0.102024  
H -4.08393   1.71279    2.56316   -0.598784   -0.617941   0.719783  
H -2.72038   4.71579    0.0595884  0.371608    0.418188  -0.576072  
H -0.677654  3.29925   -0.544499   0.235374    0.43575   -0.146337  
H  0.781452 -2.05918   -1.80493   -0.0636725   0.359424   0.610989  
H  2.78923  -3.11079   -2.20541    0.242241   -0.302133   0.00276176
36
Energy=-233.300030147 Properties=species:S:1:pos:R:3:forces:R:3
C  7.04633    0.123604   -0.149835  -0.819425   -0.328698   -0.429391  
N  6.03282    0.187074    0.894442   3.15734     1.50291    -0.0106692 
C  6.58732   -0.293738    2.12693   -0.227347   -0.492388    0.815499  
C  4.72438   -0.00946425  0.620288  -1.80378    -0.656016   -0.333264  
C  3.91613    1.05406     0.176635   0.47376     0.42798     0.353055  
C  2.56772    0.952225    0.0151332 -0.964055   -0.266282   -0.270036  
C  1.88802   -0.256651    0.204852   0.270133   -0.303615    0.731191  
C  0.456832  -0.446361    0.12333   -0.701466   -0.423669   -0.583442  
C -0.444676   0.451922   -0.353395   0.905994   -0.539611    0.320599  
C -1.8479     0.269655   -0.570935  -0.163763    0.662701    0.00536964
C -2.50398   -0.956836   -0.656855   0.632067   -0.501174   -0.329977  
C -3.85088   -1.02694    -0.916449   0.387047   -0.165366    0.20948   
C -4.58093    0.137125   -1.07226    0.587978    1.04385     0.219568  
N -5.94762    0.0659333  -1.36458   -0.882922    0.341137   -0.836661  
O -6.45304   -1.02983    -1.42594   -0.329758   -0.922768    0.221454  
O -6.56938    1.07914    -1.64605    0.365443    0.234543    0.320924  
C -3.96249    1.40121    -0.993445   0.00987868 -0.542908    0.0192178 
C -2.60106    1.44232    -0.7582    -0.632044    0.946633    0.124507  
C  2.70455   -1.30844     0.634935   0.132876   -0.85373    -0.130583  
C  4.07537   -1.24066     0.825462  -0.522274    0.206765   -0.184529  
H  7.17664   -0.931884   -0.420757   0.260877   -0.0336178  -0.225817  
H  8.0106     0.541883    0.106407  -0.0482875   0.123519    0.497232  
H  6.69767    0.661069   -1.01118   -0.265366    0.206063   -0.56855   
H  6.18843   -1.2824      2.27931    0.138221   -0.803544    0.546536  
H  7.69656   -0.35937     2.13792   -0.882627    0.305963   -0.125502  
H  6.21899    0.319014    2.96461    0.312451    0.00920155 -0.169511  
H  4.31684    2.05566     0.105014   0.413431   -0.150271   -0.181748  
H  1.95976    1.79602    -0.25734    0.202054    0.364579   -0.0729868 
H  0.0598164 -1.45161     0.375378   0.533653    0.657198   -0.0403956 
H -0.0929427  1.43594    -0.593915   0.111023    0.333456   -0.0679477 
H -1.88621   -1.85906    -0.655755  -0.414912    0.240219    0.241646  
H -4.33034   -1.98073    -0.984133  -0.257194   -0.242993   -0.0994909 
H -4.59771    2.27716    -1.12839    0.39454    -0.2188      0.047872  
H -2.14511    2.44473    -0.671686  -0.065568   -0.777334   -0.0956278 
H  2.27004   -2.2897      0.763395  -0.253528   -0.0423805   0.0770245 
H  4.58624   -2.17378     1.09107   -0.0544545   0.658447    0.0049551 
36
Energy=-230.476812511 Properties=species:S:1:pos:R:3:forces:R:3
C -3.7399    0.0591666 -3.47582   0.0178741 -0.684482    1.28088  
N -2.48556   0.726762  -3.15481  -1.65059    0.662181   -2.50793  
C -1.81308   1.08777   -4.37029   0.459639   0.287107   -0.456693 
C -1.74255   0.355267  -2.08911   1.34558   -0.920848    1.61309  
C -1.99894   0.891318  -0.81314  -0.367741   0.207837   -0.643975 
C -1.20362   0.6622     0.268349  1.5794    -0.527699    1.61418  
C -0.101888 -0.19919    0.208605  4.29365    0.416584   -3.2533   
C  1.42969  -0.24045    0.809808 -2.55253    0.209966    3.69767  
C  2.78413  -0.172715   0.721526 -3.27261    1.44844    -1.79501  
C  3.80754  -0.0803744  1.74232   0.18673   -1.80748     1.00414  
C  4.22815   0.952983   2.57741  -0.620832   0.534172   -1.22082  
C  5.19715   0.749308   3.52925  -0.0813564 -0.0722967   0.0182568
C  5.75286  -0.507435   3.68442  -0.539231  -0.958947   -1.08326  
N  6.76631  -0.721885   4.62548   1.51762    0.0778403   0.58042  
O  6.73493  -0.0496139  5.62897  -0.280917   0.468862    0.723    
O  7.6934   -1.48081    4.38688  -0.683779  -0.204929   -0.386528 
C  5.3598   -1.58432    2.8644    0.299381   0.598061    0.211666 
C  4.40239  -1.34522    1.89658   0.402171  -0.983175    0.439136 
C  0.135414 -0.734025  -1.06246  -0.69783   -0.883201   -1.22666  
C -0.640235 -0.513094  -2.18922  -0.211362  -0.336139    0.428434 
H -3.72261  -0.933423  -3.00795  -0.292065  -0.0558291  -0.138175 
H -3.96357  -0.0527464 -4.52839   0.414538  -0.00262645 -0.137925 
H -4.54436   0.628141  -3.04984  -0.655139   0.248183    0.369563 
H -1.28263   1.99989   -4.15478   0.59044    0.446209   -0.0899006
H -1.08696   0.347969  -4.77067  -0.450059   0.175703    0.0652252
H -2.57278   1.34475   -5.12504   0.458942  -0.234785    0.176827 
H -2.75579   1.65159   -0.678718 -0.289503  -0.254549   -0.220884 
H -1.37822   1.13757    1.21671  -0.280261   0.350183    0.131965 
H  1.01294  -0.405122   1.82513   1.33359    0.241717    0.597324 
H  3.21674  -0.0267815 -0.248728  0.14557    0.00741813 -0.719086 
H  3.86739   1.96035    2.35221  -0.0608138 -0.35709     0.390437 
H  5.50771   1.56028    4.15378   0.202341   0.201821    0.220657 
H  5.84076  -2.54706    3.03993  -0.257942   0.274863   -0.227593 
H  4.09014  -2.21152    1.28647   0.0748627  0.753376    0.256892 
H  0.939828 -1.44459   -1.18961   0.215475   0.100435    0.0420765
H -0.367774 -1.06667   -3.09563  -0.293233   0.573122    0.245894 
36
Energy=-230.362268159 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89554   1.21662    1.53709    0.201873  -0.963068   -0.908995  
N  5.82489   1.53568    0.601433   2.45091    1.16503     0.501952  
C  5.73997   2.95805    0.433081  -0.436097   0.484422   -0.163354  
C  4.6948    0.795149   0.584045  -2.08504   -1.10101     0.289093  
C  4.61641  -0.377105  -0.191104   0.579958   0.465439    0.0124808 
C  3.46734  -1.08897   -0.357069  -2.12667   -0.96418    -0.155758  
C  2.28193  -0.747059   0.304192  -2.76752    4.70117    -0.117028  
C  0.667429 -0.699026  -0.0288658  0.869974  -4.48222    -0.701543  
C -0.52491  -0.0810792 -0.237107   3.09732    1.83373    -0.955916  
C -1.83755  -0.469937  -0.760586   0.176602  -2.38704     1.7786    
C -2.61279  -0.218199  -1.89096    1.0933     1.30109     0.229679  
C -3.84278  -0.806691  -2.05602    0.274472   0.11592     0.0768846 
C -4.31678  -1.68534   -1.09915    0.939928  -0.18765     0.812032  
N -5.58224  -2.26119   -1.25849   -1.28828   -0.408227    0.625542  
O -6.27767  -1.85993   -2.16142   -0.233377   0.216433   -0.830795  
O -5.99287  -3.06821   -0.43843    0.529477  -0.0279877  -0.00376063
C -3.56919  -1.97237    0.0607323 -0.373593   0.144216   -0.462813  
C -2.3469   -1.34563    0.214707  -0.869517  -1.28007     0.48141   
C  2.37626   0.413557   1.0801     0.86926    0.728933    1.26226   
C  3.52109   1.17284    1.26148   -0.0325857 -0.494976    0.264481  
H  7.35624   0.282973   1.18995    0.0645568  0.0360487   0.280452  
H  6.62839   1.10966    2.57999   -0.553886  -0.074358    0.31071   
H  7.62549   2.00206    1.48618    0.419684   0.258071   -0.159028  
H  4.81937   3.15188   -0.091042  -0.466727   0.338416   -0.199399  
H  5.73912   3.55282    1.37175    0.121861  -0.279814   -0.355363  
H  6.55042   3.28092   -0.239052  -0.0200744  0.0259741   0.414388  
H  5.43881  -0.66982   -0.828975   0.272455   0.0476286   0.337025  
H  3.41294  -1.94175   -1.00949    0.29528   -0.174144   -0.323046  
H  0.662633 -1.80689   -0.0943617 -1.34062   -0.00593225 -0.677907  
H -0.554194  0.988591  -0.167854   0.492436   0.946173    0.147745  
H -2.27472   0.571797  -2.56718   -0.0532114 -0.520576   -0.0567041 
H -4.42182  -0.592277  -2.92946   -0.252467   0.0323501  -0.217343  
H -4.00421  -2.67242    0.774648   0.270028   0.286364   -0.141915  
H -1.76722  -1.60925    1.1173    -0.295551   0.369924   -0.67885   
H  1.52002   0.726001   1.66094   -0.173672   0.0661019  -0.137622  
H  3.45353   2.0128     1.96303    0.349504  -0.21219    -0.577597  
36
Energy=-231.044822273 Properties=species:S:1:pos:R:3:forces:R:3
C  5.45778   0.243475   -3.97262     -0.671446  -0.102701    0.072873  
N  4.64735  -0.858026   -3.47081      1.45797   -0.16933    -1.1304    
C  4.20723  -1.71715    -4.5335      -0.230949  -0.125581   -0.525017  
C  3.82188  -0.692986   -2.41385     -1.56823    0.492786    1.72787   
C  4.30623  -0.817952   -1.09819      0.291713  -0.5331     -0.653442  
C  3.50165  -0.798126    0.000405437 -1.79178    0.295658    1.74906   
C  2.12395  -0.569332   -0.0942822   -2.68316    1.09498    -1.56481   
C  0.735355 -0.397352    0.624354     1.39271   -0.658537    3.33349   
C  0.138988  0.681763    1.19597      0.616351   1.49832    -2.41127   
C -1.02958   0.991511    2.04163      0.609651  -3.1623      0.869833  
C -2.06587   1.91981     2.12205      1.37815    0.53687    -1.09812   
C -2.97647   1.88285     3.14961      0.13793   -0.104559    0.151501  
C -2.88452   0.894498    4.11242      1.68583   -0.256501   -0.365436  
N -3.75534   0.881987    5.2091      -1.79931    0.852233    1.16944   
O -4.62931   0.048052    5.1838      -0.217672  -0.870674   -0.00459565
O -3.71511   1.74751     6.07029      0.70306   -0.225162   -0.60322   
C -1.85471  -0.0670576   4.07363     -0.631495   0.489795    0.130849  
C -0.935907  0.00955456  3.04386     -0.840888  -1.06486     1.18233   
C  1.65704  -0.435734   -1.40657      0.231406   0.396397   -1.15364   
C  2.4402   -0.465438   -2.5493       0.0903092 -0.0192011   0.245387  
H  5.02339   0.551729   -4.93217      0.226573   0.270964   -0.038919  
H  6.50817   0.0276997  -4.11597      0.20367   -0.528459   -0.058519  
H  5.40453   1.06865    -3.28807     -0.0967962  0.420054    0.39003   
H  5.064    -2.32762    -4.76381      0.327489  -0.616997   -0.347344  
H  3.35093  -2.38839    -4.30759      0.545142   0.714307    0.126957  
H  4.00957  -1.11275    -5.43265     -0.428968  -0.265911   -0.0595197 
H  5.33238  -1.10535    -0.915632     0.117687   0.284279   -0.294887  
H  3.88376  -0.965288    0.991312     0.425022   0.00889197  0.177058  
H  0.3839   -1.39147     0.970607    -0.0730965  0.469055   -0.51756   
H  0.466571  1.65608     0.890619     1.0455     0.506186   -0.561645  
H -2.04264   2.7615      1.42443     -0.352305  -0.391942    0.065025  
H -3.75915   2.61067     3.19283     -0.21884    0.243233    0.0840407 
H -1.84089  -0.816135    4.8659       0.205952   0.190469   -0.339973  
H -0.156064 -0.772388    3.01892     -0.493769   0.735499   -0.0272248 
H  0.612343 -0.21228    -1.57034     -0.138402  -0.091234   -0.0055569 
H  1.93514  -0.268245   -3.50235      0.544995  -0.312928    0.285356  
36
Energy=-231.260879443 Properties=species:S:1:pos:R:3:forces:R:3
C  5.37623   2.01178    3.49505  -0.614356   0.0628417 -0.766946  
N  4.96425   0.656396   3.15601   1.90476    1.04441    2.96688   
C  6.12328  -0.178761   3.02621   0.321149  -0.739685  -0.497     
C  3.87384   0.421122   2.39348  -1.51653   -0.367516  -1.50221   
C  2.593     0.354551   2.97331   0.719295  -0.351277   0.474407  
C  1.47754  -0.0123788  2.28356  -1.70519   -0.408921  -1.59077   
C  1.5098   -0.277158   0.90943   1.22155    0.258941  -2.37575   
C  0.671246 -0.615705  -0.341706 -2.88187   -0.471663   1.29632   
C -0.206869  0.169923  -1.0189    1.51225    2.46943    0.00625587
C -1.2031    0.0852693 -2.10862   0.307259  -3.43733    1.13394   
C -1.73658   0.865642  -3.13259   0.968978   1.06036    1.26866   
C -2.76577   0.40453   -3.91655   0.0885724 -0.0965187  0.255993  
C -3.2708   -0.865822  -3.70812   1.00249    0.103737   0.906388  
N -4.34879  -1.28766   -4.4955   -1.27078   -1.77954   -0.813155  
O -5.43216  -0.782403  -4.31956  -0.159541   0.779331   0.139801  
O -4.19502  -2.23678   -5.2491    0.486327   0.304219   0.173382  
C -2.76383  -1.69284   -2.68556  -0.44355    0.251796  -0.719731  
C -1.74664  -1.19376   -1.89389  -0.959288  -1.4723    -0.794433  
C  2.78682  -0.196701   0.343116  0.93852    0.444037  -0.110819  
C  3.94663   0.157536   1.01348  -0.317943  -0.0205032  0.111862  
H  5.87063   2.437      2.61232   0.141844   0.343773   0.0650618 
H  6.0386    2.1016     4.34572   0.130402  -0.491124   0.139859  
H  4.50608   2.59872    3.7202   -0.528011   0.367576   0.00633788
H  6.32241  -0.266069   1.97146   0.735038  -0.284135  -0.655862  
H  7.03464   0.21971    3.52169  -0.902455  -0.243514  -0.151342  
H  5.8927   -1.19556    3.38089   0.168313   0.272815   0.164319  
H  2.47034   0.432523   4.04466   0.27588    0.326181   0.00120096
H  0.521258 -0.124407   2.76191  -0.158791   0.138863   0.392258  
H  0.57872  -1.7091    -0.507847  0.532682   0.626947  -0.00953325
H -0.150042  1.23017   -0.868925  0.582524   0.810562   0.969101  
H -1.40825   1.90678   -3.19495   0.0538721 -0.390861  -0.326339  
H -3.1626    1.02519   -4.6921   -0.174221   0.181311  -0.212447  
H -3.21015  -2.68165   -2.57576   0.254722   0.304655   0.136212  
H -1.34659  -1.87154   -1.11878  -0.379163   0.662672  -0.538588  
H  2.89725  -0.342489  -0.722108 -0.0515078 -0.141163  -0.118652  
H  4.85873   0.250616   0.412087 -0.283231  -0.11841    0.575342  
36
Energy=-230.964178904 Properties=species:S:1:pos:R:3:forces:R:3
C -1.30721    -5.24563    0.874378  -0.703991    -0.0663201 -0.300423 
N -1.24264    -4.30554   -0.237222  -0.858733    -1.90991    0.489289 
C -0.880779   -4.97375   -1.45474    0.0814889   -0.245071  -0.332503 
C -0.79404    -3.04831   -0.0276282  1.18508      2.11523    0.209263 
C -1.6687     -2.03841    0.415365  -0.206997    -0.598187  -0.485736 
C -1.31022    -0.728276   0.513889   1.01544      2.40321    0.0798467
C -0.00449236 -0.295877   0.254117   4.6787      -0.481915  -1.541    
C  1.10572     0.861588  -0.0956108 -4.35897      2.25313    1.47194  
C  2.34444     1.29046    0.262908  -1.68186     -1.83513   -0.198692 
C  2.88968     2.60998    0.155163   0.638013     0.184009  -0.0602885
C  2.44922     3.61152   -0.707983  -0.338917    -0.676907  -0.496807 
C  3.06699     4.8375    -0.749922   0.00291281  -0.0435498 -0.0194505
C  4.13069     5.09886    0.0941939  0.358365    -1.5822     0.177056 
N  4.82386     6.31309    0.0130484  0.166647     2.01176   -0.832604 
O  4.69088     7.06442    0.949921   0.154519     0.172605   0.935223 
O  5.41365     6.64798   -1.00302   -0.238567    -0.851512   0.184473 
C  4.61193     4.11843    0.985126  -0.444734     0.514747  -0.435884 
C  3.98931     2.88439    0.987615   0.472968     0.0826584  0.814874 
C  0.857666   -1.31119   -0.174571   0.392354    -1.85823    0.256935 
C  0.527227   -2.65081   -0.302228  -0.152399     0.12278    0.0892498
H -2.25045    -5.79405    0.756215   0.0952908   -0.0959355  0.250195 
H -1.26305    -4.83451    1.87411   -0.114676     0.572273  -0.0690733
H -0.491651   -5.93867    0.791164   0.547103    -0.570786   0.0440029
H -1.30024    -4.38503   -2.25301    0.00439833   0.280197  -0.567912 
H  0.2074     -5.0946    -1.64476   -0.424387    -0.14922    0.240018 
H -1.39791    -5.94561   -1.4848     0.401596     0.241595   0.0553217
H -2.72372    -2.2404     0.538012   0.109088    -0.345969   0.222938 
H -2.01366     0.0373545  0.787426  -0.444567    -0.0118654  0.1802   
H  0.422969    1.63087   -0.51242    0.72219      0.16925   -0.108058 
H  3.02237     0.572271   0.680596   0.195255    -0.252558   0.495478 
H  1.69288     3.33993   -1.4495     0.097201     0.339083   0.412733 
H  2.7143      5.58771   -1.42592   -0.000631801  0.275707  -0.249829 
H  5.45523     4.39157    1.62013   -0.300153    -0.357184  -0.156016 
H  4.3657      2.14305    1.71491   -0.354662     0.300342  -0.637499 
H  1.89669    -1.07431   -0.354776  -0.0179144   -0.206283  -0.0934105
H  1.33677    -3.33773   -0.57617   -0.676433     0.100163  -0.0238528
36
Energy=-231.145495811 Properties=species:S:1:pos:R:3:forces:R:3
C  6.17528   2.82278  -1.76879   -0.252906   0.747835   0.335273 
N  5.5311    2.17864  -0.631319   1.88211    1.02091   -0.417959 
C  6.50169   1.56291   0.228305   0.401711  -0.206923   0.354693 
C  4.33496   1.57118  -0.792754  -1.99339   -1.4158    -0.317025 
C  3.13788   2.30487  -0.693497   0.686643   0.42528    0.127957 
C  1.9038    1.72918  -0.710682  -1.24786   -0.919711  -0.100175 
C  1.73018   0.354705 -0.910827   0.922842  -1.20774    3.57662  
C  0.551667 -0.474447 -0.357027  -1.83349    0.606946  -2.23935  
C -0.213762 -0.6972    0.743607   1.86653    3.03638    0.138604 
C -1.61347  -1.04811   0.994751   0.24139   -2.48297   -1.87049  
C -2.75757  -0.421947  1.48574    1.60249    0.831388   0.526368 
C -3.95836  -1.0852    1.55388    0.225185  -0.166443  -0.0161939
C -4.04737  -2.39054   1.10616    1.34769    0.364688  -0.229037 
N -5.27519  -3.05129   1.2325    -1.42171   -1.77339   -0.721814 
O -5.63754  -3.40364   2.32998    0.0836969  0.410975   0.674276 
O -5.88514  -3.3638    0.221218   0.395443   0.458094  -0.0247463
C -2.91839  -3.06609   0.600546  -0.901714   0.191705   0.270227 
C -1.71653  -2.38418   0.568392  -0.794989  -1.08628   -0.611729 
C  2.92743  -0.361414 -1.0191     0.309346  -0.582349  -0.663318 
C  4.20053   0.184902 -0.991078  -0.541122   0.184158  -0.436848 
H  6.23033   3.89201  -1.52765    0.110452   0.0549074 -0.310924 
H  5.70886   2.70503  -2.73783   -0.541628  -0.155941   0.0117492
H  7.17296   2.43705  -1.85941    0.551166  -0.103753  -0.219693 
H  6.15532   1.73688   1.23306   -0.0941168 -0.199078   0.677569 
H  6.65683   0.470435  0.0968209  0.0527506  0.506508  -0.127246 
H  7.45144   2.11185   0.130994  -0.275348  -0.441632   0.0476674
H  3.15637   3.35297  -0.428835   0.350335   0.0874846 -0.299312 
H  1.00498   2.30034  -0.563248  -0.0580954  0.376757   0.122352 
H  0.111637 -0.779372 -1.32917   -0.61372   -0.296533   0.505887 
H  0.190013 -0.424409  1.6988     0.758224   0.57305    0.511061 
H -2.63398   0.561369  1.94777   -0.2507    -0.165094  -0.434431 
H -4.8209   -0.584803  1.94091   -0.270246   0.109083   0.153563 
H -3.05976  -4.09462   0.267158   0.264473   0.332235   0.087084 
H -0.853413 -2.925     0.140897  -0.501221   0.522192   0.412126 
H  2.88637  -1.42265  -1.2197    -0.201817  -0.203185   0.23142  
H  5.03851  -0.500126 -1.16655   -0.258405   0.56625    0.275792 
36
Energy=-232.136105166 Properties=species:S:1:pos:R:3:forces:R:3
C  6.37609   1.25815   -2.31013   -0.5251    -0.369472   1.38498  
N  5.3843    0.234356  -2.61151    2.22725    0.157578  -0.924764 
C  5.4169   -0.106369  -4.00505   -0.536992   0.0521055 -0.65282  
C  4.20201   0.19513   -1.95847   -2.09719    0.134227   0.872969 
C  4.08055  -0.487947  -0.733797   0.543153  -0.404448  -0.405196 
C  2.89137  -0.678534  -0.0980554 -1.35091    0.152882   0.691979 
C  1.69663  -0.13305   -0.582239  -0.199461   0.503472  -0.95036  
C  0.340431 -0.152173  -0.045864  -1.20922   -0.601228   1.29434  
C  0.041395 -0.236656   1.27714    1.99588    0.188386   2.45451  
C -1.08952  -0.215763   2.2396    -1.50718   -0.314707  -3.93076  
C -1.33266  -0.357998   3.60443    1.71187   -0.454738  -0.281764 
C -2.61197  -0.469091   4.09175    0.337317   0.148007  -0.164977 
C -3.68483  -0.41503    3.22092    0.437336   0.316152  -0.9376   
N -4.98243  -0.557177   3.72547   -1.3526    -0.475623  -0.359409 
O -5.12     -1.06573    4.81283    0.183346  -0.111908   0.9293   
O -5.93957  -0.265619   3.02457    0.351073   0.294279  -0.208851 
C -3.48983  -0.271499   1.83241   -0.117747   0.0991337  0.444975 
C -2.19125  -0.189221   1.36613   -2.28058    0.444201  -0.139173 
C  1.83297   0.552844  -1.79423   -0.12608    0.590822  -0.530602 
C  3.02074   0.754688  -2.47871   -0.266371  -0.165131   0.434394 
H  6.05514   1.77628   -1.39746    0.191267  -0.0283782 -0.142808 
H  6.56416   1.99185   -3.08263   -0.386534   0.19818   -0.39165  
H  7.31148   0.767621  -2.11838    0.693736  -0.223225   0.208887 
H  5.85054   0.749242  -4.49461    0.297569   0.186856  -0.837671 
H  6.03139  -0.998619  -4.2523    -0.426487   0.345662   0.403406 
H  4.39606  -0.205618  -4.40613    0.347381  -0.399783   0.0865456
H  4.91663  -1.04005   -0.327535   0.287629   0.334268  -0.122679 
H  2.81138  -1.26328    0.800569   0.274473  -0.160936   0.224944 
H -0.523052 -0.136861  -0.742886   1.02684    0.187802   0.0698449
H  0.855534 -0.266095   1.97439    1.56654   -0.0740641 -0.237987 
H -0.469362 -0.523987   4.25467   -0.330886   0.326056  -0.021399 
H -2.7723   -0.584047   5.14305   -0.131967  -0.0771911  0.297936 
H -4.38028  -0.238551   1.2039     0.378702  -0.046494   0.0965062
H -2.06557  -0.0477711  0.277822  -0.0944775 -0.197731   0.966975 
H  0.968526  1.04426   -2.21778   -0.222504  -0.0766358  0.0280963
H  2.97519   1.38057   -3.37785    0.310915  -0.478378   0.349893 
36
Energy=-231.256908725 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91422   0.154477   1.94214  -0.400388  -0.801799   -1.32409  
N  5.6467    0.866074   1.84574   2.84207    0.831808    1.43851  
C  5.47016   1.65667    3.02966  -0.745548   0.563537    0.444846 
C  4.57444   0.311331   1.23884  -1.86745   -1.07676    -0.637776 
C  4.39411   0.432481  -0.151839  0.703362   0.347221    0.352042 
C  3.27122   0.0155797 -0.799885 -1.57826   -0.699865   -0.556481 
C  2.23302  -0.645149  -0.13285  -2.22805    3.25974     2.20116  
C  0.670506 -0.57304   -0.408537  0.765601  -2.15402    -2.54839  
C -0.483081  0.145088  -0.429106  2.44824   -0.215611    1.85094  
C -1.83071  -0.10427   -0.906003  0.260657  -0.544359   -1.63621  
C -2.56545  -1.2785    -0.752854  1.05661   -0.401259    0.19541  
C -3.70866  -1.50283   -1.4803    0.0491882  0.0579457   0.250203 
C -4.15878  -0.54      -2.36498   0.728003   0.78878     0.347786 
N -5.30889  -0.798164  -3.11953  -0.904283   0.463999   -1.39186  
O -5.54235  -1.93929   -3.44084  -0.0356369 -0.841133    0.281483 
O -5.98446   0.13616   -3.52331   0.291171   0.193624    0.415312 
C -3.45066   0.663915  -2.55406  -0.439338  -0.507415    0.33893  
C -2.28885   0.852302  -1.82934  -0.441135   0.960467   -0.119052 
C  2.42964  -0.768977   1.24699   0.231811  -0.674695    0.762508 
C  3.54929  -0.344698   1.94443  -0.0229027 -0.542725   -0.530975 
H  6.74657  -0.878058   1.61017   0.270001   0.0242417   0.0356741
H  7.38103   0.138053   2.91798  -0.32505    0.00922649  0.300155 
H  7.61312   0.62278    1.27537   0.622692   0.160646   -0.502858 
H  4.47667   1.45535    3.39331  -0.534695   0.158017    0.585146 
H  6.19145   1.44066    3.84693  -0.419906   0.222666   -0.648501 
H  5.48794   2.72382    2.75817   0.288136  -0.105402    0.223866 
H  5.08004   1.02071   -0.745467  0.361603  -0.198301    0.20524  
H  3.12431   0.180917  -1.85199   0.207592   0.25347    -0.272057 
H  0.667427 -1.52088   -0.985834 -1.14199    0.0686622  -0.0101837
H -0.514508  1.0596     0.129931  0.469375   0.792814    0.14518  
H -2.1236   -2.07283   -0.145015 -0.381018   0.320705   -0.0289605
H -4.25157  -2.41515   -1.34956  -0.237449  -0.279514   -0.0728235
H -3.86121   1.37771   -3.26887   0.327797  -0.159711    0.270431 
H -1.76798   1.81572   -1.97332  -0.0735867 -0.781249    0.162177 
H  1.69791  -1.30579    1.83398  -0.333161   0.121204   -0.0248702
H  3.5878   -0.583511   3.01389   0.185937   0.385047   -0.501908 
36
Energy=-230.67767896 Properties=species:S:1:pos:R:3:forces:R:3
C  6.28559   -3.01839  -1.12216  -0.176109  -0.261922  -0.757815  
N  5.27735   -2.12842  -1.68318   1.68352   -1.84662   -0.84632   
C  5.86799   -1.24316  -2.64516   0.0228729  0.579432  -0.300936  
C  4.25326   -1.7001   -0.912743 -1.52105    1.04012    1.369     
C  3.0916    -2.4808   -0.763601  0.589913  -0.283298  -0.440144  
C  1.97594   -2.04586  -0.114933 -1.32012    0.845008   0.949947  
C  1.93004   -0.803679  0.528692 -0.23156    3.21291   -3.19019   
C  0.692151   0.169064  0.685368 -1.1833    -2.1289     2.47366   
C -0.252774   0.95128   0.100432  1.47322   -2.00491   -2.68072   
C -1.63347    1.37401   0.378284  1.12192    0.53808    3.19042   
C -2.88798    1.31852  -0.226056  1.49077   -0.257336  -1.2498    
C -3.99489    1.85998   0.380579  0.222406  -0.0714628  0.194299  
C -3.87492    2.45102   1.625     1.32222   -0.363804  -0.41927   
N -5.01246    3.04768   2.18298  -1.34559    0.332527   2.02569   
O -5.10042    4.25268   2.17158   0.252048   0.481408  -0.486648  
O -5.81205    2.34878   2.78679   0.260412  -0.281196  -0.605552  
C -2.62769    2.53083   2.27663  -0.898479   0.231794  -0.240555  
C -1.52535    2.00213   1.63178  -0.742405   0.357344   1.46177   
C  3.09485   -0.042286  0.382269  0.865036   0.311617   0.493983  
C  4.24311   -0.442615 -0.282034 -0.279552  -0.303781   0.606811  
H  6.78585   -3.4897   -1.97775  -0.0177134 -0.10528    0.269178  
H  5.93863   -3.79109  -0.449103 -0.576809  -0.0350477 -0.0562143 
H  7.0057    -2.43763  -0.57763   0.686944   0.384681   0.43504   
H  5.46694   -0.262284 -2.4533    0.0159274  0.669787  -0.150676  
H  6.97676   -1.18088  -2.60514  -0.677047  -0.187846  -0.00812935
H  5.52372   -1.52454  -3.6527    0.372977  -0.0865805  0.0927725 
H  2.9783    -3.40686  -1.30993   0.424049  -0.133799   0.118504  
H  1.07501   -2.63102  -0.072961 -0.122199  -0.340309  -0.219996  
H  0.495505  -0.134308  1.73464  -0.953837   0.506993  -0.0280104 
H -0.0844453  1.27085  -0.909215  0.711777  -0.201733  -0.983043  
H -2.93373    0.961273 -1.2585   -0.186736  -0.170535   0.437119  
H -4.94583    1.8105   -0.10669  -0.29113    0.0312536 -0.144205  
H -2.60526    3.01223   3.25477   0.216393  -0.152993  -0.344146  
H -0.565013   2.05077   2.17547  -0.632492  -0.0540996 -0.563283  
H  3.16296    0.912245  0.884649 -0.252777   0.227903  -0.0777901 
H  5.10183    0.238076 -0.243114 -0.323496  -0.479414  -0.324742  
36
Energy=-234.010399698 Properties=species:S:1:pos:R:3:forces:R:3
C -2.30727    2.52565  -3.70782    0.0965031 -0.582816    0.482559  
N -2.58954    2.02665  -2.37169   -0.642972  -0.00859436 -0.24291   
C -3.90902    2.24073  -1.78844    0.520084   0.693773   -0.748356  
C -1.61717    1.45693  -1.62392    0.448707  -0.288309    0.816592  
C -0.259581   1.74093  -1.86344   -0.35111   -0.292319    0.262398  
C  0.745922   1.18789  -1.11597    0.349368  -0.242944   -0.0794299 
C  0.472483   0.332937 -0.0356597 -0.884631   0.259453   -0.580302  
C  1.46733   -0.345683  0.716257   0.415432  -0.193707    0.39159   
C  2.80478   -0.333216  0.517581  -0.0866495 -0.152032    0.0736932 
C  3.80278   -1.03943   1.28029   -0.336335  -0.233513    0.171587  
C  3.43948   -1.97311   2.26596    0.379751   0.138829    0.0527471 
C  4.37638   -2.6776    2.97967   -0.0277563 -0.349822    0.0765731 
C  5.72491   -2.47147   2.72044    0.265701   0.270579    0.00211303
N  6.72483   -3.18705   3.44296   -0.175027  -0.425811    0.281343  
O  6.35399   -4.06394   4.20867   -0.121118   0.116853   -0.0717962 
O  7.89499   -2.91326   3.26942    0.114653   0.245164   -0.206882  
C  6.11092   -1.53694   1.76191   -0.0302576 -0.23994     0.0708916 
C  5.17147   -0.854046  1.04154   -0.183792   0.334568   -0.539446  
C -0.901088   0.092118  0.230519   0.407293  -0.206686    0.128165  
C -1.91765    0.597979 -0.530676   0.0567047  0.460459   -0.779361  
H -3.11349    2.25366  -4.37431   -0.388173  -0.0101089  -0.137994  
H -1.40567    2.01959  -4.08135   -0.280799   0.341105    0.0672152 
H -2.19092    3.60477  -3.71071    0.142915   0.223326   -0.0701988 
H -4.6629     1.52171  -2.08919   -0.0123865 -0.318481   -0.161932  
H -3.80301    2.24005  -0.717999  -0.101137   0.0178229   0.376586  
H -4.25646    3.23721  -2.09987    0.024874  -0.183937    0.0549699 
H -0.0262439  2.42124  -2.64544    0.310167   0.331145   -0.380251  
H  1.77626    1.3854   -1.41305   -0.308951   0.049345    0.235151  
H  1.07004   -0.930988  1.52804   -0.0682103 -0.0987068   0.209409  
H  3.18515    0.224903 -0.309102   0.254762   0.355182   -0.320584  
H  2.40849   -2.12728   2.46686   -0.541023  -0.181544    0.14093   
H  4.11319   -3.43421   3.71012   -0.101757   0.181482   -0.051837  
H  7.15144   -1.40375   1.57834    0.527087   0.106031   -0.0906546 
H  5.48222   -0.181274  0.242534  -0.0606008 -0.0896242   0.290768  
H -1.16699   -0.564743  1.04632    0.092679  -0.0638858   0.0678327 
H -2.95125    0.303667 -0.379264   0.296006   0.0376617   0.208822  
36
Energy=-233.226417715 Properties=species:S:1:pos:R:3:forces:R:3
C  6.15092    1.61733  -2.57137   -0.417683    0.576034  -0.113374 
N  5.12246    2.33166  -1.83229    1.31933     0.386814   0.0105376
C  5.37095    3.71683  -1.4464    -1.0489     -0.558535   0.256284 
C  4.01629    1.68121  -1.40501   -0.954817   -0.311151   0.771879 
C  4.02491    0.286788 -1.21376   -0.224281    0.868     -0.0873354
C  2.9239    -0.397308 -0.771745  -1.36227    -0.577779   0.35704  
C  1.73014    0.266186 -0.44387    0.580664    2.29546   -0.65603  
C  0.372196  -0.128081 -0.110287   0.0428051  -2.45233    1.03479  
C  0.0550022 -0.650099  1.09606    0.230549   -0.455959  -0.8041   
C -1.1107    -1.43723   1.43248   -0.8197      0.770382   0.110825 
C -1.48563   -1.59668   2.77758    0.0508791  -0.245972  -0.405135 
C -2.65841   -2.21241   3.13665   -0.280902   -0.0808507  0.249384 
C -3.50754   -2.68823   2.1463     0.119398   -0.144069  -0.316418 
N -4.73528   -3.33088   2.48329   -0.314253   -0.124268   0.593011 
O -4.94216   -3.57599   3.66222    0.184388    0.113767  -0.153684 
O -5.52708   -3.60196   1.60356    0.154383    0.0634947 -0.272567 
C -3.14897   -2.55977   0.806123  -0.19799     0.0191925  0.243083 
C -1.98889   -1.92759   0.456264   0.414512    0.327954  -0.411624 
C  1.74637    1.6781   -0.591443   0.128346   -0.222891  -0.250625 
C  2.81937    2.37456  -1.07345    1.0713     -0.180298  -0.424736 
H  7.0106     2.2621   -2.68714    0.228844    0.127495   0.0805622
H  5.77531    1.40869  -3.58325    0.0836488  -0.290412   0.182188 
H  6.45314    0.708261 -2.06116    0.149064   -0.0685807 -0.120866 
H  6.39879    3.98704  -1.23127    0.194997   -0.447491  -0.170486 
H  4.98365    4.3344   -2.2374    -0.00617234  0.730246  -0.357181 
H  4.77949    3.90821  -0.53852    0.234023    0.0683094 -0.176493 
H  4.92961   -0.23458  -1.40995    0.23472    -0.495627  -0.113265 
H  2.97701   -1.48554  -0.729331  -0.110402    0.250093   0.15413  
H -0.343357  -0.203648 -0.911342  -0.073476    0.304555  -0.206159 
H  0.784056  -0.597648  1.87408    0.407195    0.124548   0.397312 
H -0.834153  -1.23661   3.53454    0.379562    0.292778   0.475467 
H -2.98456   -2.30246   4.1666     0.196713    0.0103332 -0.079689 
H -3.82183   -2.9273    0.0670042 -0.320818   -0.208064  -0.396146 
H -1.75392   -1.76539  -0.595442  -0.0681028  -0.214191   0.316267 
H  0.851044   2.2371   -0.359925  -0.0886053  -0.0586301  0.01906  
H  2.76612    3.43693  -1.28887   -0.116951   -0.192353   0.26409  
36
Energy=-233.870528983 Properties=species:S:1:pos:R:3:forces:R:3
C  4.54283   2.21436   -4.026     -0.146515    -0.221929   0.673865 
N  4.89487   1.31748   -2.93716    0.62847      0.0400366 -0.566062 
C  6.24374   0.762472  -2.88449   -0.350695     0.983827   0.904234 
C  3.95387   0.87815   -2.0707    -0.425433    -0.74709    0.687488 
C  2.59358   0.851904  -2.43124    0.388826    -0.0260219  0.35332  
C  1.62003   0.402336  -1.57936   -0.321536     0.246041   0.179997 
C  1.93362  -0.0988669 -0.305299   0.70156      0.574473  -0.764432 
C  0.941454 -0.461192   0.644244  -0.29955     -0.590805   0.453216 
C -0.389287 -0.222289   0.623341   0.354554     0.323389   0.350921 
C -1.31893  -0.525179   1.68865   -0.0518168   -0.507348  -0.276291 
C -2.56134   0.124204   1.78853    0.291417    -0.223353   0.0998325
C -3.50748  -0.25524    2.7074    -0.343215    -0.0475342  0.0182785
C -3.23824  -1.31589    3.56225    0.24477     -0.0651972  0.244091 
N -4.19911  -1.73626    4.52864   -0.545148     0.134361  -0.0791211
O -5.32289  -1.26236    4.45573    0.15734      0.0835957 -0.0955108
O -3.87779  -2.54699    5.37352    0.314563    -0.125748   0.0136956
C -2.00622  -1.96311    3.49612   -0.199088     0.0500193  0.0289559
C -1.0772   -1.59213    2.56492    0.492831    -0.0922964 -0.130829 
C  3.3129   -0.115819   0.0306389 -0.478851    -0.0920634  0.304863 
C  4.29512   0.369555  -0.786896  -0.162441     0.405213  -0.815499 
H  5.35076   2.9122    -4.19462    0.348983     0.112307  -0.0734618
H  3.67213   2.80966   -3.71615    0.198736    -0.257732  -0.242936 
H  4.34765   1.66661   -4.94248   -0.177573    -0.0105575 -0.265517 
H  6.34576  -0.293461  -3.1089    -0.397116    -0.172788  -0.207229 
H  6.8674    1.34247   -3.54156    0.286132     0.0947055 -0.277937 
H  6.59146   0.918488  -1.85229    0.32315     -0.102489  -0.336959 
H  2.33321   1.18215   -3.40691   -0.295356     0.172624  -0.487825 
H  0.579828  0.491463  -1.89384    0.31284     -0.232494   0.0810017
H  1.35659  -1.00586    1.47515    0.000541667 -0.0206488  0.402382 
H -0.78549   0.345733  -0.189037  -0.270582     0.3103    -0.335222 
H -2.76513   0.937818   1.13771   -0.144918     0.492798  -0.449787 
H -4.48764   0.20413    2.76695    0.196597     0.0955115 -0.053292 
H -1.82874  -2.77771    4.15872    0.111088    -0.4165     0.340795 
H -0.147477 -2.15286    2.47111   -0.304033     0.169276   0.114667 
H  3.60862  -0.484627   1.00235   -0.0970812   -0.0304396  0.102109 
H  5.32637   0.454653  -0.459532  -0.34145     -0.305442   0.104198 
36
Energy=-232.962629345 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57139  -0.191866  -2.03882    0.469992   0.607802     0.53404   
N  6.00252   0.320091  -0.802229   0.75314   -0.0416811   -0.740348  
C  6.86868   1.00588    0.150519  -0.64829   -0.609589     0.113781  
C  4.70657   0.0735999 -0.503854  -0.864365  -0.0642914    0.751099  
C  4.03491  -1.03402   -1.05442    0.0970009  0.438946     0.608757  
C  2.72676  -1.31499   -0.762206  -0.747284  -0.136972     0.0995623 
C  1.99154  -0.530348   0.141432   0.21088    2.55797     -1.37282   
C  0.515791 -0.459942   0.102613  -0.0045323 -1.36474      1.43253   
C -0.474594  0.453696  -0.0104674  1.43761   -0.0613684    0.655363  
C -1.85686   0.315739   0.391496  -0.367055  -0.755898    -0.644643  
C -2.84924   1.05979   -0.26945    0.167808  -0.112544     0.45523   
C -4.18574   0.867048  -0.0242888 -0.400952   0.0523129   -0.00865126
C -4.57609  -0.0947965  0.898048   0.213537  -0.121547     0.258573  
N -5.95622  -0.325701   1.17348   -0.643253   0.348176    -0.0906423 
O -6.72523   0.613596   1.03524    0.299651  -0.0363006   -0.119267  
O -6.31905  -1.43024    1.52379    0.35553   -0.163188     0.106864  
C -3.6107   -0.831732   1.58075   -0.34801    4.35106e-05 -0.240988  
C -2.28253  -0.647697   1.3163     0.721441  -0.181295    -0.0533872 
C  2.69197   0.554847   0.730737  -0.484083   0.0257189   -0.238553  
C  3.98287   0.878802   0.418738   0.727314  -0.554568    -0.472864  
H  7.45323  -0.767973  -1.79668    0.349926  -0.395199    -0.0211808 
H  6.90899   0.660704  -2.64517   -0.204825  -0.159171    -0.126917  
H  5.87391  -0.819733  -2.58413    0.175622   0.37094     -0.0683808 
H  7.88849   1.18315   -0.172475  -0.169829  -0.125099    -0.464504  
H  6.38938   1.93823    0.391515   0.205012   0.586205     0.19898   
H  6.91047   0.393529   1.06373    0.0769228  0.144637    -0.0227993 
H  4.58146  -1.67137   -1.70547   -0.0230243 -0.508468    -0.304324  
H  2.24665  -2.13845   -1.29162    0.0115833  0.190628     0.220872  
H  0.268697 -1.4521     0.440224  -1.11069   -0.56878     -0.15902   
H -0.21378   1.44284   -0.315676   0.197683   0.550098    -0.357253  
H -2.55028   1.79803   -0.971365   0.188691   0.411851    -0.506653  
H -4.96483   1.39924   -0.558208   0.203494   0.0682491    0.0417586 
H -3.93794  -1.56759    2.27755   -0.142102  -0.37123      0.38641   
H -1.53903  -1.28087    1.79994   -0.236553   0.276558    -0.0230322 
H  2.17064   1.1953     1.42768   -0.178179   0.00183649  -0.0460023 
H  4.45599   1.78131    0.792256  -0.289813  -0.300042     0.21841   
36
Energy=-233.169310428 Properties=species:S:1:pos:R:3:forces:R:3
C  6.5533   -1.25738   1.77708   -0.620623    0.478585  -0.338706  
N  5.87865  -1.33869   0.491553   1.05217    -0.510895  -0.333528  
C  6.65028  -1.6522   -0.705781   0.569066   -0.0228115  1.10266   
C  4.5668   -1.03616   0.362057  -1.06216     0.410094  -0.325871  
C  3.92555  -0.186122  1.28255    0.0635669  -0.552698  -0.656399  
C  2.60178   0.146664  1.17089   -1.26681     0.233432  -0.199594  
C  1.81701  -0.313075  0.100584   1.58721    -1.23964   -1.03237   
C  0.417346 -0.213106 -0.220116  -1.08672     1.64849    1.09267   
C -0.223601  0.976868 -0.259257  -0.0621133  -0.627042   0.687799  
C -1.65635   1.17293  -0.249714  -0.33391     0.0431371 -0.868874  
C -2.21721   2.44128  -0.021656   0.213799   -0.581827  -0.0242739 
C -3.56335   2.67438  -0.152234  -0.598212    0.0637463 -0.0964794 
C -4.40073   1.63203  -0.527129   0.649797   -0.271894   0.0367224 
N -5.80235   1.84477  -0.682883  -1.35554     0.251422   0.299699  
O -6.48304   1.85592   0.331656   0.514796   -0.0195975 -0.2328    
O -6.26745   2.01111  -1.7921     0.476736   -0.140208   0.0220802 
C -3.8716    0.360841 -0.739777  -0.422974    0.426118  -0.0725787 
C -2.52732   0.141599 -0.627128   0.581902   -0.237944   0.0430501 
C  2.48465  -1.12858  -0.850601  -0.0307517  -0.151917   0.391133  
C  3.79247  -1.50883  -0.733516   0.839422    0.12163    0.700361  
H  6.28797  -2.1083    2.38839   -0.0156246  -0.44446    0.243455  
H  6.17028  -0.366294  2.29455    0.678113   -0.187008  -0.00544177
H  7.63222  -1.22199   1.6642    -0.065226    0.142193  -0.0629208 
H  6.37918  -2.58389  -1.18974   -0.161899   -0.191569   0.0298054 
H  6.55643  -0.83441  -1.39823   -0.0773132   0.293998  -0.50385   
H  7.70554  -1.72882  -0.403699  -0.286631   -0.0118278 -0.196086  
H  4.50758   0.213483  2.0765    -0.0627512   0.27017    0.524081  
H  2.15128   0.739554  1.96738    0.00368537 -0.0364641 -0.314897  
H -0.164745 -1.11686  -0.281913   0.19799    -0.242727  -0.160064  
H  0.360105  1.86573  -0.165477   0.3018      0.438651   0.100632  
H -1.57729   3.23689   0.26913    0.410498    0.519437   0.117244  
H -4.00576   3.65593  -0.0253193  0.239455   -0.0545485  0.115734  
H -4.53528  -0.418642 -1.0331    -0.28482    -0.464027  -0.149817  
H -2.11397  -0.837384 -0.868671  -0.259864    0.288649   0.120679  
H  1.92511  -1.51547  -1.6902    -0.10608     0.0295542  0.00504725
H  4.24534  -2.22777  -1.40873   -0.219974    0.329804  -0.0583039 
36
Energy=-233.090514208 Properties=species:S:1:pos:R:3:forces:R:3
C  5.66013    1.26072    -3.26512    0.249265  -0.557      0.497555 
N  5.29462   -0.00820029 -2.65649    0.470121  -0.292731  -0.759208 
C  6.11587   -1.19325    -2.88251    0.39911    0.881031   1.08561  
C  4.11783   -0.135576   -2.00212   -1.17794   -0.457659   0.470776 
C  3.03685    0.720958   -2.28301    0.445066  -0.534926   0.155027 
C  1.83037    0.608969   -1.64468   -0.172806   0.14272    0.465892 
C  1.59188   -0.400379   -0.697516   2.09834    1.54788   -0.282079 
C  0.430823  -0.300242    0.144931  -1.70437   -0.703955   0.907379 
C -0.0813904  0.600646    1.0135     1.79808   -0.605011  -1.19426  
C -1.24787    0.50038     1.85749   -1.38998   -0.720137   0.0560631
C -2.51634    0.623022    1.26486    0.378572  -0.0382204  0.407143 
C -3.67332    0.467855    1.98652   -0.512947  -0.295163   0.189185 
C -3.59537    0.17417     3.34148    0.387544   0.24753    0.0822111
N -4.77925    0.00929531  4.11939   -0.810962  -0.360469   0.0584591
O -5.74755   -0.503733    3.57906    0.342671   0.220736  -0.144544 
O -4.78271    0.366323    5.27994    0.39528    0.0518556 -0.0237418
C -2.34973    0.0669691   3.95631   -0.535476   0.038206  -0.0411164
C -1.20225    0.203142    3.22652    0.917351   0.0874452 -0.472859 
C  2.67104   -1.29105    -0.457414  -1.02604    0.148374   0.379418 
C  3.89677   -1.16919    -1.05025    0.395156   0.751528  -0.839983 
H  6.58409    1.13472    -3.81155    0.160873  -0.0498071 -0.212392 
H  5.8636     1.98767    -2.46595   -0.277934   0.0478937 -0.211718 
H  4.89054    1.61598    -3.94305    0.0298135  0.174066  -0.0933928
H  5.58228   -2.11858    -3.06912   -0.436846   0.176631  -0.111713 
H  6.79565   -0.98853    -3.69064    0.209604  -0.0546539 -0.346937 
H  6.70442   -1.32812    -1.96267    0.237606  -0.316618  -0.185794 
H  3.17492    1.4646     -3.02915   -0.112465   0.485413  -0.275365 
H  1.06753    1.3603     -1.85067    0.074635  -0.329686   0.0741464
H -0.0956304 -1.22657    -0.0105819 -0.797451  -0.440763   0.54794  
H  0.464948   1.50181     1.18381    0.517988   0.566886   0.0376996
H -2.57554    0.85181     0.229857  -0.0125291  0.103046  -0.647176 
H -4.65844    0.513313    1.53626    0.169794   0.108322  -0.0637338
H -2.31885   -0.165757    4.99506    0.0603172 -0.0968734  0.538226 
H -0.234151   0.0430871   3.70063   -0.254362   0.127962  -0.112794 
H  2.54331   -2.08174     0.26797   -0.125058   0.0178188  0.135059 
H  4.73973   -1.78882    -0.761564  -0.390028  -0.0716728 -0.0689809
36
Energy=-232.898452348 Properties=species:S:1:pos:R:3:forces:R:3
C  5.55029   -3.84742    0.753157  -0.502097   0.686254   0.299351   
N  5.37725   -2.50239    0.228351   1.25353   -0.203388  -0.411844   
C  6.54825   -1.74876   -0.205177   0.0695912 -1.01185    0.545281   
C  4.16678   -1.89921    0.21492   -0.889602   0.731562   0.0306484  
C  3.15492   -2.28646    1.11339    0.382202   0.464388  -0.574889   
C  1.92376   -1.68683    1.13055   -1.42506    0.403034  -0.421151   
C  1.61606   -0.617431   0.273532   1.16305    0.605449  -2.21557    
C  0.385709   0.0262713 -0.246446  -0.954197  -0.294343   2.59198    
C  0.0796338  1.34037   -0.157872   0.304154  -0.787744   0.491004   
C -1.23264    1.9469    -0.124159  -0.503884  -0.0992666 -1.22761    
C -1.4151     3.22956   -0.668907  -0.0887786 -0.310918   0.456692   
C -2.65854    3.79806   -0.787837  -0.445547   0.289542   0.000632297
C -3.77432    3.08748   -0.365553   0.314714  -0.386926   0.176986   
N -5.08183    3.64469   -0.483585  -0.795772   0.8111     0.0975441  
O -5.293      4.70777    0.0803467  0.379201  -0.260719  -0.167672   
O -5.92689    3.06177   -1.132      0.317123  -0.347775   0.0885433  
C -3.61777    1.82207    0.196015  -0.298638   0.385105  -0.358355   
C -2.3781     1.25485    0.292558   0.667816  -0.550406   0.00681288 
C  2.65927   -0.200068  -0.594255   0.258643  -0.0784265  0.268642   
C  3.87902   -0.813924  -0.658359   0.613808  -0.824132   0.49779    
H  5.03683   -4.55912    0.122267  -0.11917   -0.32432   -0.328522   
H  5.05571   -3.88224    1.73433    0.549985  -0.274008  -0.00248976 
H  6.59772   -4.12331    0.822774  -0.0532823  0.147278   0.0786826  
H  6.67173   -1.68028   -1.28027   -0.130955  -0.0469229 -0.286507   
H  6.49679   -0.764171   0.224959   0.0267662  0.531479   0.0559111  
H  7.43648   -2.25611    0.200207  -0.195334   0.210783  -0.145469   
H  3.3765    -3.06227    1.80463   -0.197252  -0.370442   0.389459   
H  1.16139   -2.09586    1.79413    0.121923   0.252664  -0.103426   
H -0.410395  -0.681066  -0.405529  -0.377201  -0.12205   -0.145103   
H  0.872476   2.02969    0.0314083  0.528637   0.354027   0.0692186  
H -0.56142    3.77425   -0.987672   0.525044   0.310146  -0.280687   
H -2.82155    4.76624   -1.24755    0.216026  -0.0643201  0.0987835  
H -4.49085    1.29642    0.505139  -0.411117  -0.319415   0.196362   
H -2.27401    0.235423   0.663423  -0.0401174  0.35638    0.0238662  
H  2.47305    0.614091  -1.27994   -0.0633917 -0.0284374 -0.0114691  
H  4.61564   -0.552968  -1.41146   -0.200808   0.166621   0.216577   
36
Energy=-233.177253611 Properties=species:S:1:pos:R:3:forces:R:3
C  4.91023  -4.12149   0.910941   0.267344   0.0663739  1.00598   
N  4.14185  -3.3747    1.89411    0.540518  -0.197877   0.165677  
C  4.2899   -3.67042   3.31461   -0.215375  -0.614936  -0.849763  
C  3.22632  -2.46659   1.48619   -0.958091   0.735314   0.0484307 
C  2.63648  -2.55565   0.211345   0.0281585  0.210027   0.671439  
C  1.69905  -1.65754  -0.2248     0.107026   0.426825  -0.209493  
C  1.24225  -0.615164  0.598343   1.98043   -0.961088  -0.360241  
C  0.443095  0.428331  0.0344663 -1.13348    1.12674    0.137291  
C  0.484768  1.14016  -1.11442    0.567145  -1.24026    1.4931    
C -0.435439  2.19027  -1.47462   -0.664653   0.830731  -0.261228  
C -0.632749  3.33693  -0.686263  -0.0675117 -0.724643  -0.233746  
C -1.46997   4.35177  -1.07695   -0.141721   0.560784  -0.346934  
C -2.1398    4.25204  -2.28922    0.323462  -0.41743    0.0859765 
N -3.00546   5.29846  -2.72486   -1.03762    0.49282   -0.279994  
O -4.17695   5.00844  -2.91527    0.436287  -0.204526  -0.0113259 
O -2.56904   6.42067  -2.88154    0.351457  -0.260698   0.254419  
C -1.97607   3.11638  -3.07953   -0.261956   0.586387   0.120526  
C -1.12517   2.11926  -2.69277    0.62297   -0.49378    0.0617657 
C  1.80531  -0.563051  1.90057   -0.714034   0.50733   -0.501861  
C  2.7742   -1.4219    2.33912    0.395757  -0.72765   -0.674126  
H  4.91595  -5.16309   1.19939   -0.0431498 -0.487958  -0.00443579
H  5.95388  -3.77829   0.949862  -0.103614   0.0285532 -0.258143  
H  4.49583  -4.03042  -0.0880793  0.351542   0.0471639  0.217778  
H  5.30003  -3.58896   3.7003     0.279339   0.179914  -0.195981  
H  3.63381  -3.00925   3.85266   -0.0485327 -0.0371236  0.310337  
H  3.95171  -4.70386   3.48286    0.0872588  0.0478364  0.0598262 
H  2.92978  -3.36219  -0.41497   -0.127976  -0.273068  -0.511267  
H  1.34938  -1.73786  -1.25443   -0.0915376  0.0558272  0.350191  
H -0.345266  0.629522  0.739749  -0.571622   0.674344   0.0804913 
H  1.28851   0.954621 -1.79204    0.272057  -0.214974  -0.536589  
H -0.123793  3.41086   0.242482   0.351944   0.0254291  0.565368  
H -1.5979    5.26292  -0.503604   0.0928581 -0.204944   0.0982507 
H -2.4963    3.06898  -4.00755   -0.278539  -0.103361  -0.475271  
H -0.946373  1.27065  -3.35269   -0.138448   0.19156    0.222549  
H  1.49419   0.22416   2.57228   -0.0756379  0.144366  -0.0576272 
H  3.2726   -1.28799   3.29387   -0.382058   0.225995  -0.181372  
36
Energy=-232.800760919 Properties=species:S:1:pos:R:3:forces:R:3
C  6.98569   0.686739   -0.558055  -0.755347   -0.1101      0.151835  
N  5.79656   1.3396     -1.08131    1.40815     0.660208    0.222983  
C  5.9797    2.57656    -1.83336   -1.09497    -0.449224    0.20843   
C  4.55757   0.887664   -0.781477  -1.18313     0.0100721   0.268357  
C  4.32602   0.125856    0.379171  -0.272907    0.499434   -0.768093  
C  3.08098  -0.335868    0.714273  -1.45103    -0.69202     0.00126986
C  1.95247  -0.0370945  -0.0667307  0.844508    1.14191    -2.08834   
C  0.567309 -0.503402   -0.175698  -0.836506   -0.449477    2.53311   
C -0.463016  0.0988395   0.460006   1.44592    -0.677538   -0.261881  
C -1.72827  -0.532027    0.756966  -1.33838     0.0500123  -0.420658  
C -2.21495  -0.687969    2.0662     0.387572    0.0998376  -0.64548   
C -3.47014  -1.18118     2.32061   -0.603931    0.0379722   0.0512235 
C -4.29127  -1.53209     1.2572     0.428265    0.176083   -0.170305  
N -5.60479  -2.03473     1.49419   -0.836737   -0.774372   -0.0356872 
O -5.87834  -3.12445     1.01414    0.286353    0.373073   -0.0905588 
O -6.3911   -1.38865     2.1565     0.45243     0.211503    0.0811543 
C -3.8245   -1.40528    -0.0493865 -0.451505   -0.251197    0.418977  
C -2.5808   -0.894597   -0.294884   0.6116      0.154816   -0.202409  
C  2.18698   0.774169   -1.20796    0.207331   -0.109433    0.225708  
C  3.42773   1.20732    -1.58432    1.19269    -0.053303    0.312985  
H  7.44309   0.0820315  -1.3283     0.303291   -0.152725   -0.411599  
H  6.66821  -0.00312865  0.236805   0.615448    0.379394   -0.256242  
H  7.70958   1.40954    -0.195296  -0.00516101  0.066655    0.153979  
H  6.87251   3.15173    -1.61466    0.200478   -0.406045    0.292293  
H  5.95563   2.31249    -2.87585    0.196046    0.231091   -0.763877  
H  5.11069   3.21677    -1.61971    0.229587   -0.0196105  -0.0947119 
H  5.15459  -0.0757703   1.0129     0.0899562  -0.263229    0.552064  
H  2.99135  -0.991522    1.58084   -0.134539    0.234708   -0.144294  
H  0.428606 -1.501      -0.556454  -0.034927   -0.247086   -0.147878  
H -0.304638  1.07536     0.861151   0.118624    0.397979    0.460651  
H -1.58529  -0.42362     2.87904    0.399836    0.210405    0.501817  
H -3.87808  -1.26447     3.32157    0.252481    0.00852025 -0.0461176 
H -4.47747  -1.67521    -0.846183  -0.29836    -0.144594   -0.451384  
H -2.25392  -0.728984   -1.3212    -0.0686098  -0.125626    0.301461  
H  1.35393   1.0277     -1.84784   -0.0739734  -0.0455234   0.0153544 
H  3.59623   1.72468    -2.52337   -0.230547    0.027425    0.245867  
36
Energy=-233.298217349 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85476   -0.0742919  1.13892    -0.696614    0.158038  -0.276062  
N  6.07696   -0.446272  -0.0319114   1.06027    -0.254349  -0.358214  
C  6.78123   -0.787364  -1.26266     0.119606    0.761433   0.649376  
C  4.72548   -0.394265  -0.0257117  -1.0955      0.152036  -0.27775   
C  4.03746    0.44791    0.867848    0.0256402  -0.604409  -0.625362  
C  2.67056    0.52978    0.889748   -1.21278    -0.0439907 -0.0486424 
C  1.87705   -0.197098  -0.0128938   1.75036    -0.912475  -0.991704  
C  0.457051  -0.350699  -0.146758   -1.77534     1.63124    0.976208  
C -0.391795   0.699358  -0.0744695   1.14187    -0.604691   0.47054   
C -1.83129    0.709838   0.0307364  -1.29759    -0.762906  -0.540638  
C -2.58902    0.455454  -1.1253      0.0353234   0.159298   0.493103  
C -3.95865    0.374617  -1.09285    -0.434914   -0.201546  -0.0859096 
C -4.62122    0.54143    0.116031    0.221078    0.127285  -0.0881825 
N -6.04361    0.45279    0.17226    -0.548918    0.174373   0.533827  
O -6.57068    0.649239   1.25686     0.16108    -0.0612914 -0.142033  
O -6.67621    0.207137  -0.834626    0.330453   -0.0532802 -0.16814   
C -3.89379    0.814094   1.27259    -0.371802   -0.168789  -0.254846  
C -2.52888    0.87319    1.23546     0.985596    0.0673845  0.0707885 
C  2.58115   -1.00512   -0.943956   -0.0687277  -0.051856   0.396315  
C  3.94192   -1.13534   -0.953136    0.747374    0.326997   0.664907  
H  7.02213   -0.941423   1.76201     0.216332   -0.423609   0.214015  
H  6.25001    0.627063   1.73128     0.756696   -0.0976344 -0.150328  
H  7.81196    0.356609   0.862957   -0.0395076   0.127286  -0.0890722 
H  7.35393   -1.70729   -1.22389    -0.00935009 -0.287599   0.227214  
H  6.05319   -0.837613  -2.05292    -0.0154185  -0.0199674 -0.343597  
H  7.48084    0.0309164 -1.48992    -0.0250539  -0.129712  -0.00751912
H  4.61503    1.04425    1.53086    -0.105421    0.380007   0.466374  
H  2.20382    1.13727    1.66561    -0.0127379  -0.073285  -0.307124  
H  0.0475182 -1.34593   -0.181465    0.0573418  -0.187766  -0.206276  
H  0.0255399  1.67971   -0.00870104  0.432702    0.564307   0.135124  
H -2.08239    0.332254  -2.05007     0.344188   -0.120235  -0.548659  
H -4.55487    0.133568  -1.9656      0.175334    0.108592   0.00406721
H -4.42661    0.930758   2.18725    -0.23951     0.0781349  0.477472  
H -1.96538    1.01199    2.15785    -0.152966    0.0665602 -0.267027  
H  2.01836   -1.59128   -1.65626    -0.110598    0.0125043  0.0162823 
H  4.44731   -1.84923   -1.59564    -0.348498    0.16391   -0.0185279 
36
Energy=-233.854912717 Properties=species:S:1:pos:R:3:forces:R:3
C  3.80418  -5.034    -1.01316   -0.302265    0.124843   -0.00883595
N  2.42166  -4.59588  -1.12777    0.769023   -0.392296   -0.0589599 
C  1.41071  -5.5772   -1.38521   -0.655482   -0.0220395   0.237683  
C  2.09871  -3.27185  -0.971128  -0.329786    0.152723    0.177368  
C  2.57856  -2.53491   0.121559   0.342074   -0.429448    0.525478  
C  2.19485  -1.24454   0.366449  -0.354718    0.193365   -0.118679  
C  1.29419  -0.591638 -0.491969   0.144977   -0.199558    0.113835  
C  0.795535  0.742086 -0.27318    0.114404    0.00593917 -0.248341  
C  1.03638   1.56628   0.760649   0.15315    -0.021807    0.334768  
C  0.551364  2.911     0.9765    -0.137255   -0.422493   -0.582958  
C -0.244643  3.59834   0.0517755 -0.185929    0.374034   -0.528156  
C -0.635002  4.90149   0.281316   0.150128   -0.242567    0.475487  
C -0.246507  5.52033   1.47131   -0.130159    0.36405    -0.164964  
N -0.68517   6.85543   1.75003   -0.390526   -0.332014   -0.453998  
O -1.32847   7.42727   0.890225   0.0324837   0.108775   -0.117322  
O -0.444104  7.31873   2.83826    0.254418    0.262505    0.511816  
C  0.534776  4.8627    2.40682   -0.102666   -0.11116     0.00976446
C  0.90192   3.56682   2.15246    0.184188    0.0890959   0.358701  
C  0.855853 -1.31753  -1.61175    0.180752   -0.0175376   0.0347699 
C  1.21185  -2.62798  -1.84463    0.310704    0.409366    0.151956  
H  4.19959  -5.24233  -2.00312    0.0295107  -0.266885   -0.363521  
H  3.96535  -5.91958  -0.391876  -0.375595    0.0594534   0.0370834 
H  4.41382  -4.232    -0.624767   0.0469097   0.245161    0.237729  
H  0.46072  -5.07505  -1.59544    0.204705   -0.0122721  -0.183881  
H  1.62731  -6.27898  -2.1989     0.215004    0.233878    0.100009  
H  1.20959  -6.14698  -0.462924   0.237479   -0.20021    -0.129465  
H  3.19835  -3.04134   0.868027  -0.0673799   0.190364   -0.399539  
H  2.54376  -0.739738  1.2524     0.0741251  -0.0125342   0.0210446 
H  0.177665  1.08537  -1.0795    -0.329944    0.198875   -0.227717  
H  1.67292   1.21839   1.56079    0.0602117  -0.106551    0.0893983 
H -0.544267  3.14917  -0.891908   0.114686   -0.0662315   0.306138  
H -1.26448   5.45485  -0.390158  -0.038011    0.00273859 -0.206466  
H  0.819862  5.35297   3.32137   -0.00957606  0.101406    0.0432665 
H  1.47379   3.05609   2.90104    0.250914   -0.255525    0.125165  
H  0.252483 -0.82216  -2.34688   -0.323489    0.157368   -0.122062  
H  0.890412 -3.10701  -2.75318   -0.137066   -0.162812    0.0234034 
36
Energy=-232.421268848 Properties=species:S:1:pos:R:3:forces:R:3
C  6.40235  -2.19471   -1.79793     0.113337    0.409882   0.0684172
N  5.80858  -0.942146  -1.35592     0.56881    -1.02686   -0.816602 
C  6.62154   0.237456  -1.32607    -0.269287    0.80249    0.870452 
C  4.47433  -0.899375  -1.03996    -0.457336    0.40184   -0.102977 
C  3.5097   -1.44389   -1.90036     0.480276   -0.321768  -0.423405 
C  2.16601  -1.32822   -1.66931    -1.14405     0.573837   0.505079 
C  1.69198  -0.653973  -0.53131    -0.00171663  2.84089    1.38396  
C  0.372741  0.0450399 -0.239681   -0.398473   -2.48318   -0.920277 
C -0.181013  0.615227   0.84399     1.73794    -0.342641   1.01819  
C -1.53595   0.895337   1.303      -0.838532   -0.186055  -1.50315  
C -2.21993   0.277831   2.35753     0.452      -0.358727   0.0905994
C -3.56894   0.492413   2.55097    -0.139214    0.639603  -0.451251 
C -4.2415    1.3635     1.6914      0.0655272   0.0399154  0.0700557
N -5.62823   1.65353    1.90521    -0.416529   -0.655754   0.460246 
O -6.3759    0.70278    2.03628     0.0855207  -0.0157778 -0.0158932
O -5.97255   2.80633    2.0027      0.118712    0.388092  -0.269531 
C -3.58928   1.99322    0.644452   -0.173218    0.244958   0.384777 
C -2.24773   1.76404    0.481656   -0.269494    0.186396  -0.239905 
C  2.66292  -0.154252   0.352179    0.848635   -0.463026  -0.0527839
C  4.01619  -0.237741   0.107417   -0.199682   -0.519432   0.0802998
H  7.4441   -2.2124    -1.49099     0.228269    0.14452   -0.0381268
H  6.36442  -2.38073   -2.87504    -0.081236    0.189395  -0.110557 
H  5.94137  -3.03046   -1.29322    -0.408262   -0.185755   0.117325 
H  6.91553   0.412091  -0.285919    0.505607    0.130177   0.129561 
H  7.52166   0.23088   -1.95155    -0.462868   -0.39137    0.0443849
H  6.0134    1.12132   -1.58037     0.13271    -0.279976  -0.253573 
H  3.83618  -1.88416   -2.84766    -0.0756725  -0.0401824  0.48911  
H  1.46246  -1.71076   -2.39052    -0.0973866  -0.029237  -0.123135 
H -0.264005 -0.285666  -1.03652    -1.01526     0.140178  -0.314558 
H  0.468731  0.960143   1.63475     0.656637   -0.308429   0.333218 
H -1.72701  -0.420871   3.02903     0.122337    0.187126  -0.230406 
H -4.12439   0.057764   3.36082     0.0591665  -0.214564   0.122294 
H -4.12203   2.66624   -0.00461557 -0.0990453   0.0602104 -0.027654 
H -1.74635   2.28673   -0.308072    0.263016   -0.0268797 -0.2717   
H  2.34574   0.273228   1.28305    -0.0551009   0.26456    0.0926348
H  4.70842   0.110859   0.854115    0.163855    0.205552  -0.0951256
36
Energy=-232.72217683 Properties=species:S:1:pos:R:3:forces:R:3
C  6.97999   -1.32264  -0.509882  -0.0721726   0.335288   -0.207151 
N  6.02297   -0.269782 -0.813828   1.20291    -0.810437    0.345082 
C  6.46556    0.872499 -1.5562    -0.647168    0.720403   -0.243472 
C  4.715     -0.4089   -0.424288  -0.541552    0.204986   -0.269134 
C  4.00594   -1.59153  -0.681067   0.635419   -0.373051   -0.235962 
C  2.67357   -1.72812  -0.40112   -1.11214     0.419557    0.309128 
C  1.9524    -0.669375  0.176221  -0.818504    2.68015    -1.1248   
C  0.460305  -0.410332  0.0874188  0.580601   -1.97516     1.29159  
C -0.399263   0.61573   0.207573   1.92052     0.0620873  -1.19431  
C -1.84883    0.641103  0.321658  -0.618742   -0.853278    0.166184 
C -2.81332    0.689805 -0.692523   0.322027    0.319269   -0.379376 
C -4.1596     0.707133 -0.39165    0.14009    -0.121261    0.651741 
C -4.55036    0.645493  0.947561  -0.189459   -0.220831   -0.377979 
N -5.94749    0.57522   1.25943    0.127503    0.537918    0.694328 
O -6.2488     0.286002  2.40209    0.00364207 -0.180079   -0.0889285
O -6.74207    0.888389  0.406461  -0.270201   -0.104082   -0.469078 
C -3.61879    0.58979   1.97085   -0.23367    -0.0902479  -0.0494072
C -2.2889     0.568483  1.63959   -0.101184    0.059059    0.279393 
C  2.67884    0.494608  0.476924   0.649995   -0.0861802   0.0627315
C  4.01202    0.650097  0.166027  -0.130738   -0.497168    0.456349 
H  7.95107   -0.869588 -0.332348   0.19427     0.143894   -0.136548 
H  7.10036   -2.08766  -1.28221   -0.117535    0.0574134  -0.190212 
H  6.72004   -1.81364   0.415891  -0.352834   -0.201632    0.233943 
H  6.04347    1.77183  -1.09591    0.269844    0.135331    0.0681038
H  7.55119    0.996189 -1.64336   -0.349064   -0.36639     0.238468 
H  6.02284    0.860224 -2.56594    0.288558   -0.141502   -0.0808168
H  4.50642   -2.39929  -1.22408   -0.081428    0.242562    0.416816 
H  2.15836   -2.63508  -0.672147  -0.0730672  -0.102961   -0.0776438
H  0.0889728 -1.41283   0.170343  -1.19182    -0.472742   -0.26408  
H -0.019619   1.62176   0.106586   0.319385    0.304928    0.133321 
H -2.53817    0.759611 -1.74204    0.197155   -0.113962    0.263812 
H -4.93023    0.719654 -1.1395    -0.00720398  0.0515236  -0.211285 
H -3.93794    0.536585  2.99718   -0.107079   -0.00998179  0.0617134
H -1.57896    0.486414  2.43803    0.339019    0.0381379   0.133403 
H  2.19201    1.28543   1.01309   -0.249976    0.271742   -0.0484764
H  4.5245     1.54333   0.478694   0.0745907   0.136699   -0.157448 
36
Energy=-232.853601266 Properties=species:S:1:pos:R:3:forces:R:3
C  3.0439      3.57337   -4.41581  -0.758225  -0.44387    -0.136274 
N  2.09821     3.52365   -3.31039   0.410439   0.0761455  -1.09368  
C  1.21125     4.63119   -3.10806   0.211989   0.460358    1.35601  
C  2.04746     2.41751   -2.5006   -0.298624  -0.395361    0.287625 
C  1.9381      1.12868   -3.04305   0.0930088  0.14395    -0.605146 
C  1.78066     0.0128178 -2.26695  -0.26355   -0.616462    0.987519 
C  1.73201     0.117333  -0.866571 -2.00026    1.14589     2.13533  
C  1.08088    -0.814863   0.141293  1.90473   -0.901533   -1.79277  
C  0.753695   -0.797497   1.44465  -0.176994   1.19257    -1.16113  
C  0.418838   -1.9064     2.31517  -0.132589  -0.632274   -0.308839 
C -0.528511   -2.90452    2.05545  -0.330567  -0.0176459  -0.260434 
C -0.757457   -3.9191     2.96181   0.51008    0.163498    0.308297 
C -0.00478248 -3.95325    4.13752  -0.236846  -0.185487    0.0444948
N -0.190624   -5.02728    5.06732  -0.303298  -0.279723   -0.52502  
O -1.13886    -5.76778    4.88675  -0.0876576  0.0341651   0.0538857
O  0.628858   -5.17456    5.94125   0.30052    0.0807947   0.442306 
C  0.943464   -2.98347    4.41752   0.0139405 -0.12711    -0.0809212
C  1.15172    -1.99151    3.49479   0.0926363  0.197121    0.301673 
C  1.89204     1.40436   -0.327169  0.339703   0.491356   -0.438387 
C  2.01643     2.53512   -1.10442   0.479694  -0.361156   -0.0739445
H  3.22399     2.56198   -4.76855   0.229993  -0.141387    0.075054 
H  4.01344     4.04176   -4.22391  -0.168772   0.102874    0.467743 
H  2.57773     4.08614   -5.24374  -0.127435   0.394013   -0.310176 
H  1.78075     5.41589   -2.59939  -0.0554359  0.565811   -0.154441 
H  0.734098    5.06022   -3.99674   0.307465  -0.462383   -0.0499099
H  0.431474    4.35608   -2.37868   0.11394   -0.142177   -0.45427  
H  1.86706     1.01794   -4.12956   0.217108   0.0163838   0.407306 
H  1.64033    -0.949142  -2.73215  -0.0667832 -0.122044   -0.0679127
H  1.17603    -1.75853   -0.358919 -0.4823    -1.09925     0.233283 
H  0.644063    0.15764    1.93671   0.346003   0.229276    0.190533 
H -1.14333    -2.8916     1.15884   0.303225   0.18        0.0698433
H -1.45668    -4.71588    2.78992  -0.187636  -0.0176182  -0.108949 
H  1.51878    -3.02882    5.32582   0.0142133 -0.0683889   0.0883833
H  1.91473    -1.26912    3.70513   0.15958    0.344286   -0.0415422
H  1.9667      1.51485    0.736824 -0.18809    0.00785385  0.27369  
H  2.19712     3.48338   -0.628598 -0.183205   0.187524   -0.0592373
36
Energy=-233.004514563 Properties=species:S:1:pos:R:3:forces:R:3
C -3.09417   3.77075   1.09108    0.692273    0.467345   -0.478486 
N -2.52676   3.24137  -0.140516   0.152316    0.057065    0.483314 
C -2.87756   3.77842  -1.42325   -1.6472      0.235834    0.0890888
C -1.61908   2.21433  -0.0841342  0.563028   -0.388971   -0.0423669
C -0.499754  2.28401   0.758221   0.0190977   0.661969    0.257523 
C  0.479116  1.32796   0.764551   0.109511   -0.275301   -0.397567 
C  0.392645  0.210992 -0.0835384 -0.0854348   0.754308    0.248344 
C  1.43738  -0.777652 -0.174837   0.507567   -0.902499    0.252969 
C  2.69416  -0.754895  0.300644   0.256824    1.68926     0.290039 
C  3.83836  -1.65888   0.290534  -0.692739   -1.22117    -0.850154 
C  5.07001  -1.47217  -0.349271  -0.176267    0.489423   -0.233334 
C  5.98271  -2.50211  -0.446724  -0.302827   -0.495569    0.594557 
C  5.67071  -3.73427   0.131557   0.193985    0.502052   -0.04581  
N  6.65204  -4.7778    0.0895826 -0.00180369 -0.836685    0.442503 
O  7.17622  -5.10949   1.13616   -0.171147    0.314372   -0.152598 
O  6.84406  -5.32497  -0.969061   0.193447    0.0946031  -0.451914 
C  4.46336  -3.94549   0.776317   0.572978   -0.105625    0.189187 
C  3.57974  -2.90109   0.861402  -0.0636534  -0.324476    0.0389602
C -0.754862  0.121399 -0.888639   0.197302   -0.110841    0.259622 
C -1.72639   1.09767  -0.92417    0.204403   -0.0828006   0.489885 
H -2.29022   3.91591   1.80688    0.0709794  -0.121168    0.277819 
H -3.87725   3.18217   1.57748    0.0513504  -0.315097   -0.423633 
H -3.48452   4.7582    0.895445  -0.299658    0.299147   -0.143207 
H -3.07127   4.84985  -1.30773    0.285824    0.0942272  -0.0711944
H -2.18413   3.63266  -2.25956    0.0946059  -0.238886    0.704693 
H -3.86102   3.36018  -1.6945     0.027635   -0.0342252  -0.505163 
H -0.344849  3.18763   1.35596   -0.180311   -0.410236   -0.0783691
H  1.3503    1.45582   1.38597    0.0102578   0.00074514  0.0818483
H  1.08696  -1.65754  -0.677594   0.148943   -0.508635   -0.396273 
H  3.03372   0.129113  0.819928  -0.274121    0.71006     0.021828 
H  5.33093  -0.530724 -0.826426  -0.260008   -0.0773269   0.173149 
H  6.94676  -2.39329  -0.907241   0.0588482   0.200366   -0.178291 
H  4.24207  -4.89983   1.22165    0.0181098  -0.105276    0.0379172
H  2.6657   -3.06553   1.39597   -0.365552    0.0659182   0.0082726
H -0.911208 -0.765003 -1.47149    0.0979987  -0.248867   -0.31045  
H -2.61039   0.9389   -1.51712   -0.00655825  0.166958   -0.182711 
36
Energy=-233.685486042 Properties=species:S:1:pos:R:3:forces:R:3
C  4.75896    0.297717  -4.52711   0.612407  -0.152808   0.338413  
N  4.93813   -0.213826  -3.17685  -0.507913   0.51113   -0.0407251 
C  6.23178   -0.562678  -2.66529   0.786032  -0.696106  -1.21256   
C  3.85419   -0.305503  -2.34106  -0.269701   0.162214   0.512884  
C  2.97197    0.772962  -2.18011   0.239234   0.617756  -0.373535  
C  1.94212    0.755219  -1.27936  -0.0230682 -0.21649    0.369455  
C  1.71852   -0.372568  -0.471619  0.179716   0.298006  -0.212455  
C  0.697405  -0.432826   0.542939 -0.101651  -0.298839  -0.130229  
C -0.120012   0.539577   0.981526  0.0636291  0.374008  -0.0800558 
C -1.155      0.467227   1.98837   0.375847  -0.58383   -0.188693  
C -1.45874   -0.704677   2.69233  -0.249932  -0.562514   0.112719  
C -2.49722   -0.738682   3.5999   -0.0192586  0.543995  -0.0679679 
C -3.22809    0.428778   3.8298   -0.17543   -0.0700322  0.175465  
N -4.27463    0.435375   4.80827   0.118222  -0.752474   0.0424671 
O -4.9045    -0.595194   4.95423  -0.0318736 -0.0919222 -0.0398674 
O -4.43942    1.43116    5.47027  -0.0805843  0.581243   0.0220235 
C -2.94572    1.60375    3.15322   0.17121   -0.0314594  0.190898  
C -1.90441    1.60716    2.26189  -0.100116   0.363973  -0.0642776 
C  2.57428   -1.46817   -0.672381 -0.136797   0.0804423 -0.129216  
C  3.6335    -1.44327   -1.55309  -0.431659   0.197323  -0.103812  
H  5.57823   -0.0615124 -5.14318   0.261878   0.0237003 -0.0104455 
H  4.71931    1.38681   -4.61947   0.0621383  0.0652224  0.231576  
H  3.86514   -0.112922  -4.97226  -0.453149  -0.0992784  0.110593  
H  6.97949    0.0639282 -3.16241  -0.0114679  0.209296   0.23457   
H  6.39659   -0.518128  -1.58254  -0.610426   0.164633  -0.350188  
H  6.46086   -1.58041   -3.0223    0.223725  -0.172932   0.365397  
H  3.17606    1.70576   -2.71496  -0.149683  -0.45794   -0.00714147
H  1.32783    1.63108   -1.14904  -0.0314892  0.0372935 -0.061772  
H  0.597284  -1.41983    0.949823 -0.0757564 -0.344084   0.335616  
H -0.0231948  1.52694    0.554721  0.0735182  0.113253  -0.0861915 
H -0.92063   -1.63327    2.51851   0.0209073  0.33799   -0.0226784 
H -2.74682   -1.6092     4.17715   0.0148455 -0.221441  -0.0264412 
H -3.51544    2.4958     3.3474   -0.0832409  0.0403019  0.0616215 
H -1.67126    2.53193    1.77333   0.121384   0.210433  -0.296394  
H  2.37354   -2.38466   -0.153124 -0.0152577 -0.220088   0.323222  
H  4.21344   -2.33723   -1.70397   0.233758   0.0400236  0.0777217 
36
Energy=-232.627533488 Properties=species:S:1:pos:R:3:forces:R:3
C  4.64089    0.507098  -4.77828   0.0963276  0.602085   0.655966 
N  4.67194   -0.0990217 -3.45536  -0.0286231  0.0586921 -1.5276   
C  5.79981   -0.91      -3.10632   0.0905971 -0.475803   0.810635 
C  3.63714    0.103399  -2.57781  -0.109802  -0.099233   0.531077 
C  3.1686     1.39548   -2.29802   0.44149    0.281238  -0.426409 
C  2.21079    1.64408   -1.35301  -0.723298  -0.218945   1.27682  
C  1.6408     0.590355  -0.618759  0.205511  -2.34604    1.52071  
C  0.911906   0.466318   0.705858 -0.750102   2.31521   -1.23054  
C -0.0649043 -0.369647   1.09714  -0.477879  -1.873     -1.0809   
C -1.0959    -0.397105   2.13213   1.118      1.48116    0.452427 
C -2.38259   -0.948946   2.09948  -0.0504426 -0.229994  -0.619959 
C -3.28392   -0.709095   3.11603   0.636363   0.121532   0.311869 
C -2.88218    0.0737354  4.20036  -0.42649   -0.0468602  0.0152662
N -3.79023    0.289852   5.28726  -0.0868636 -0.546185  -0.207117 
O -4.83573   -0.332265   5.28262  -0.113199   0.0602532 -0.0856607
O -3.44521    1.03083    6.17546   0.128373   0.448251   0.365973 
C -1.61393    0.626643   4.26258   0.0539823 -0.0874359  0.134606 
C -0.739428   0.365569   3.23989  -0.193086   0.399969   0.794469 
C  2.07786   -0.705765  -0.938191  0.362745  -0.109243  -0.972534 
C  3.06615   -0.959024  -1.86412  -0.451948   0.274152  -0.210862 
H  3.8616     1.26327   -4.8044   -0.249759  -0.0937311 -0.0256124
H  4.48904   -0.163871  -5.62855  -0.0158864 -0.372274   0.356772 
H  5.56523    1.04376   -4.9309    0.548771   0.143145  -0.241046 
H  5.4537    -1.75136   -2.49709   0.108356  -0.170601  -0.213835 
H  6.38584   -1.29953   -3.94676  -0.437215   0.291094   0.0471103
H  6.46818   -0.351794  -2.43001   0.141759   0.101955  -0.28223  
H  3.66086    2.24956   -2.77349  -0.33059   -0.339594   0.0157521
H  1.92658    2.65967   -1.13102  -0.038799   0.142087   0.0224658
H  1.04559    1.39216    1.22998  -0.166479   0.476566   0.606439 
H -0.182224  -1.30728    0.574151  0.0627784 -0.10861   -0.962851 
H -2.72947   -1.54447    1.25859   0.286969   0.102574   0.0443283
H -4.27048   -1.13265    3.1407   -0.124232  -0.0664639 -0.169225 
H -1.3192     1.22248    5.10884  -0.0668058  0.0441851  0.11957  
H  0.251026   0.767003   3.31806   0.258041   0.0946672 -0.120518 
H  1.59387   -1.54431   -0.477244  0.081828  -0.175778   0.232825 
H  3.31153   -1.97855   -2.10626   0.219605  -0.0790238  0.0618187
36
Energy=-233.115700226 Properties=species:S:1:pos:R:3:forces:R:3
C -0.837543  4.94179  -2.17703    -0.9829    -0.352848   -0.257226   
N -1.39925   4.04206  -1.17996     0.835089  -0.330478    0.121026   
C -2.69996   4.24079  -0.609611   -0.169292   1.67742    -0.0206634  
C -0.669046  2.95105  -0.781988    0.140382  -0.661134    0.127233   
C -0.107118  2.075    -1.72223    -0.301731   0.258545   -0.601159   
C  0.537539  0.922643 -1.3634      0.3835    -0.65688     0.669471   
C  0.672824  0.571286 -0.00966473 -0.211916   0.757742    0.629791   
C  1.28282  -0.590606  0.608803    0.889961  -1.03125    -0.834451   
C  2.35867  -1.22519   0.112861    0.829427   0.182962   -1.71823    
C  3.12818  -2.42454   0.432172   -1.14636   -0.134624    1.29063    
C  3.60732  -3.42039  -0.427989   -0.202082   0.189134   -0.507503   
C  4.14654  -4.58881   0.069321    0.0727014  0.292879    0.632522   
C  4.23513  -4.7531    1.45321     0.0759851 -0.186737   -0.0243248  
N  4.84177  -5.9328    1.99446     0.0595352 -0.289243   -0.686459   
O  4.75599  -6.95332   1.33774    -0.0565189 -0.0322331  -0.0454643  
O  5.44893  -5.84351   3.03388     0.0103896  0.164564    0.513344   
C  3.77563  -3.78231   2.32755     0.34938    0.0227413   0.0121375  
C  3.25019  -2.63019   1.80283     0.117121  -0.356208    0.594241   
C  0.152021  1.4771    0.929085   -0.239961   0.251141   -0.284021   
C -0.527867  2.62122   0.572781    0.397878  -0.0868849  -0.240467   
H -1.12875   4.57624  -3.15751     0.0967372 -0.0520121  -0.572871   
H  0.247573  5.07871  -2.17623    -0.240018  -0.403366    0.511627   
H -1.30165   5.91221  -2.08428    -0.0940745  0.387964    0.269284   
H -3.3935    4.5225   -1.40865    -0.140268  -0.279805   -0.111957   
H -3.14406   3.42527  -0.0271981   0.688098   0.0255011  -0.384971   
H -2.64315   5.14349   0.0209609  -0.28645   -0.107459    0.355731   
H -0.282222  2.26044  -2.78655     0.218495   0.0882254   0.421766   
H  0.89982   0.250987 -2.12438     0.0668008 -0.0776371  -0.0566179  
H  0.79487  -0.992491  1.47492    -0.185485  -0.00777607  0.321843   
H  2.85381  -0.804719 -0.749966   -0.37912    0.571725   -0.588224   
H  3.53218  -3.32881  -1.50874    -0.057205   0.215578    0.220358   
H  4.54663  -5.36552  -0.555157   -0.056316  -0.0586857  -0.216582   
H  3.85741  -3.92304   3.3913      0.0464331 -0.0994306   0.0908164  
H  2.93356  -1.87059   2.48912    -0.22007    0.252546    0.0686732  
H  0.326398  1.30008   1.97222    -0.0664508 -0.174726    0.301412   
H -0.848161  3.30367   1.34085    -0.24169    0.0407509  -0.000719717
36
Energy=-232.452979423 Properties=species:S:1:pos:R:3:forces:R:3
C -2.45552   4.63669  -0.247474  -0.631357   -0.165165   0.467487  
N -2.19829   3.52141   0.651368  -0.640153    0.374324  -1.12136   
C -2.96384   3.38372   1.85514    0.835545   -0.151525   0.976402  
C -1.26325   2.58383   0.292875   0.177799   -0.676176  -0.0135906 
C -1.27799   1.9985   -0.981674  -0.50007     0.338447  -0.162385  
C -0.427922  0.987509 -1.33879    0.841089   -1.23342    0.256118  
C  0.519224  0.494115 -0.425648   0.765252   -0.627894   2.34913   
C  1.33534  -0.772236 -0.273001   0.0092029   0.591592  -2.67077   
C  2.61602  -0.927299  0.103699   0.453443    1.04199    1.70181   
C  3.59617  -2.00844   0.0319005 -1.2414     -0.658926  -0.779129  
C  4.68036  -2.33344   0.856564  -0.0227916   0.720369   0.224247  
C  5.53427  -3.36728   0.532033  -0.34503    -0.342221  -0.659636  
C  5.28323  -4.10932  -0.623967  -0.187061    0.0779438  0.195458  
N  6.11191  -5.23134  -0.951713   1.04169    -0.0590618  0.175051  
O  7.25305  -4.98674  -1.29537   -0.15245     0.061577  -0.0053735 
O  5.66852  -6.34554  -0.814046  -0.401936   -0.0850615 -0.116876  
C  4.2148   -3.81485  -1.4545     0.118964   -0.313511   0.152922  
C  3.38123  -2.78538  -1.10213    0.163179   -0.565643  -0.40529   
C  0.56276   1.11778   0.83218   -0.303791    0.877306  -0.0744429 
C -0.313075  2.11239   1.20886    0.172474    0.26006   -0.424481  
H -3.42041   5.06072   0.0151434 -0.281082   -0.015673  -0.0786853 
H -2.46801   4.40519  -1.31634    0.0911368  -0.271216   0.282211  
H -1.74042   5.42816  -0.0804544  0.553662    0.299307   0.0111008 
H -2.48213   4.00025   2.62108   -0.303745    0.330031   0.364516  
H -4.02625   3.64872   1.80457    0.320162   -0.0223485 -0.442057  
H -2.86758   2.35653   2.24417   -0.191565    0.184513  -0.390993  
H -2.06789   2.28312  -1.68373    0.449849    0.0257231  0.19639   
H -0.517725  0.528484 -2.30972   -0.0059861  -0.0531634 -0.144881  
H  0.859307 -1.55307  -0.832875  -0.131574   -0.691429  -0.109924  
H  3.08284  -0.143088  0.68122   -0.139348    0.743149   0.00777678
H  4.91209  -1.7602    1.75086   -0.265171   -0.0186136 -0.149584  
H  6.36173  -3.66363   1.14912    0.10119     0.158013   0.190966  
H  4.03275  -4.40118  -2.33831    0.0180108  -0.0860891 -0.0809297 
H  2.53627  -2.59202  -1.73214   -0.141342    0.188202  -0.142369  
H  1.33863   0.844029  1.51989    0.00382865 -0.203868   0.250119  
H -0.186688  2.5905    2.16473   -0.230619   -0.0315357  0.171054  
36
Energy=-232.619323047 Properties=species:S:1:pos:R:3:forces:R:3
C -3.97406    0.532376   2.91422   0.383909    0.766782    0.529019 
N -3.07362    1.29232    2.05931  -0.352133   -0.552173    0.181453 
C -3.32713    2.67756    1.79063  -0.498085   -0.0681055  -1.26413  
C -1.95798    0.6746     1.55368   0.743375    0.0592062  -0.104979 
C -1.08337   -0.0354929  2.38921  -0.46503     0.00369876  0.583209 
C  0.0907598 -0.575276   1.93942   0.795821   -0.192448   -0.769487 
C  0.467534  -0.444588   0.592084  0.940026    2.57233    -1.24869  
C  1.88125   -0.499536   0.054659 -0.943376   -2.05196     0.942641 
C  2.63314    0.0314517 -0.924533 -1.38742     0.648105    0.970978 
C  3.93201   -0.394958  -1.40256   0.41626    -0.513276    0.325583 
C  5.01944   -0.758782  -0.598636 -0.0408558   0.164358    0.35139  
C  6.21637   -1.15359   -1.15969  -0.0815944  -0.153937   -0.820924 
C  6.31965   -1.21372   -2.55098  -0.327686   -0.11822     0.240653 
N  7.52518   -1.68993   -3.16186   1.0973      0.285606    0.206176 
O  8.40652   -0.870283  -3.33946  -0.230121   -0.0307787  -0.0707289
O  7.63401   -2.86719   -3.40519  -0.315936   -0.172185   -0.0921309
C  5.25866   -0.866365  -3.37055   0.315715   -0.231009    0.121166 
C  4.08091   -0.483487  -2.78309  -0.145491    0.254831   -0.129128 
C -0.435801   0.224195  -0.250355 -0.45048     0.0480711   0.169145 
C -1.60256    0.799224   0.203772  0.00171103 -0.706219    0.0824765
H -3.65649    0.675879   3.94298   0.0105979  -0.201175    0.575668 
H -4.05194   -0.543196   2.73173   0.401499    0.32738    -0.427676 
H -4.96469    0.958148   2.85878  -0.382195    0.135979   -0.273032 
H -4.31691    2.73979    1.32663  -0.30894     0.326409    0.167664 
H -3.28721    3.37707    2.63359   0.1413     -0.4365      0.157556 
H -2.64266    3.02753    1.00022   0.0234991  -0.123107    0.528992 
H -1.29059   -0.0687612  3.46335  -0.0791687  -0.16184    -0.453358 
H  0.758907  -1.05998    2.63232   0.108845   -0.0121803   0.096527 
H  2.22187   -1.3882     0.548647  1.25128    -0.508564    0.118863 
H  2.29063    0.93564   -1.40574  -0.307314    0.0318445  -0.298716 
H  4.97451   -0.701585   0.486157 -0.250831    0.0115283  -0.248002 
H  7.06525   -1.46327   -0.579327  0.0444553   0.0548863   0.258939 
H  5.35398   -0.924475  -4.44088   0.0127084  -0.0203629  -0.0931988
H  3.25565   -0.254299  -3.42705  -0.321746    0.169345   -0.0803448
H -0.237364   0.25399   -1.30373   0.252099    0.168047   -0.259497 
H -2.28031    1.24381   -0.504223 -0.0519932   0.225631    0.0259147
36
Energy=-233.779099219 Properties=species:S:1:pos:R:3:forces:R:3
C  6.26947  -0.211385   2.68222   -0.0363155 -0.343761   -0.35858   
N  5.71953  -1.05369    1.63838    1.50468   -0.215193    0.323064  
C  6.60478  -2.03223    1.03483   -0.955755  -0.358432    0.647575  
C  4.4729   -0.853331   1.15332   -1.67843    0.400294   -0.508896  
C  3.99645   0.415471   0.762267   0.133604  -0.193846   -0.17085   
C  2.70514   0.613861   0.314267   0.12656    0.565784    0.0673486 
C  1.78095  -0.424333   0.213367   0.101084  -0.70686     0.0612319 
C  0.413734 -0.3071    -0.253036   0.597914   0.352803    0.161379  
C -0.181744  0.825393  -0.676471   0.713218   0.331627    0.136588  
C -1.53428   0.978218  -1.10137   -0.333671  -0.122113    0.0521832 
C -2.49834  -0.0206887 -0.921804  -0.31808   -0.377552    0.0775213 
C -3.81009   0.18928   -1.26859   -0.323121  -0.184804   -0.392437  
C -4.19237   1.40256   -1.85988   -0.373182  -0.749801    0.15632   
N -5.55449   1.58807   -2.26479   -0.240718   0.471706   -0.167491  
O -6.33318   0.652222  -2.20337    0.375989   0.00782928  0.115784  
O -5.87583   2.70064   -2.66227    0.204006  -0.280007    0.107052  
C -3.24612   2.38761   -2.06657    0.308431   0.639361   -0.192536  
C -1.94303   2.18553   -1.68228    0.258304  -0.00688769  0.169187  
C  2.25973  -1.69762    0.610931  -0.365458   0.166573   -0.0405293 
C  3.53308  -1.90445    1.07036    0.354556   0.0223477   0.366324  
H  6.25158  -0.768067   3.62162    0.11207   -0.0439979   0.162216  
H  5.62028   0.636357   2.78056   -0.163681   0.521249    0.185125  
H  7.29733   0.121667   2.50048   -0.172094  -0.101691   -0.216334  
H  7.09879  -2.64566    1.79415    0.0336337  0.112858    0.0125637 
H  5.99981  -2.68826    0.412926   0.0625072 -0.0568421  -0.0928502 
H  7.33592  -1.54506    0.42019    0.560936   0.289814   -0.336818  
H  4.6899    1.24498    0.713869  -0.0555005  0.0141304   0.256007  
H  2.41808   1.6354     0.0633299  0.0415104 -0.328205   -0.0590635 
H -0.123634 -1.2341    -0.249876  -0.231469  -0.24944    -0.0158333 
H  0.396155  1.75384   -0.703218  -0.0862945 -0.340762    0.00611547
H -2.24927  -0.987639  -0.497801   0.124391   0.254874   -0.0141483 
H -4.54454  -0.612286  -1.16094    0.178054   0.414459    0.0430552 
H -3.49822   3.32559   -2.54057   -0.26      -0.0727725   0.0269068 
H -1.19441   2.96101   -1.80734   -0.213498  -0.0454813  -0.100568  
H  1.58533  -2.54585    0.616977  -0.0601477  0.108667   -0.089246  
H  3.7892   -2.86709    1.50817    0.075965   0.104071   -0.377367  
36
Energy=-232.497319378 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78089  -1.04208    0.678198 -0.245403  -0.34909    0.97619    
N  5.88708  -0.197922   1.44745   0.720611   0.156507  -0.163378   
C  6.42111   0.643098   2.50297   0.218749  -0.862211  -0.356166   
C  4.55092  -0.252205   1.24432  -2.21837   -0.154966  -0.495896   
C  3.8279   -1.46305    1.21446   0.31126    0.45523    0.491978   
C  2.47156  -1.5075     0.957782 -0.879722  -0.281558  -0.269493   
C  1.71899  -0.360442   0.712759  1.34499    1.77768   -1.50021    
C  0.344038 -0.0828717  0.225794 -0.713955  -1.62348   -0.0445977  
C -0.226518  0.163768  -0.970061  2.81331    0.572627   1.14454    
C -1.61553   0.385088  -1.2388   -1.60811   -0.332568  -0.158894   
C -2.27446   1.60995   -1.39687   0.623972   0.0311643  0.0530828  
C -3.60005   1.66154   -1.75071  -0.971148  -0.158004   0.152168   
C -4.32895   0.473619  -1.90987   0.583793   0.521894  -0.0318784  
N -5.7231    0.53096   -2.23706  -1.41633    0.213327   0.000235304
O -6.09706   0.262525  -3.3658    0.617733  -0.0233274  0.493413   
O -6.48748   0.865025  -1.34087   0.643477  -0.117336  -0.366942   
C -3.69755  -0.742124  -1.7317   -0.287913  -0.474375  -0.142493   
C -2.36175  -0.78716   -1.41522   0.404276   0.236685   0.116906   
C  2.44764   0.854851   0.73858  -0.0176143 -0.233523  -0.0670184  
C  3.79488   0.910651   0.977586  0.714351  -0.114685   0.0290079  
H  7.01674  -1.9092     1.29881   0.307134  -0.42999   -0.142042   
H  7.68311  -0.484001   0.522227  0.557235   0.215225  -0.323906   
H  6.39148  -1.40225   -0.280493 -0.243286   0.413627   0.366718   
H  5.83002   0.567193   3.42045  -0.077318  -0.00527   -0.203461   
H  7.42177   0.273318   2.71524   0.113677   0.104631   0.157661   
H  6.48639   1.66623    2.18895   0.0361577  0.740491  -0.0700432  
H  4.3267   -2.37992    1.50057   0.0613811  0.0258751 -0.284509   
H  2.00446  -2.49221    0.924886 -0.0545438  0.262096   0.00147429 
H -0.263246 -0.279589   1.08639  -1.11436    0.218839   0.212864   
H  0.413004  0.328407  -1.84218   0.0379232 -0.106822   0.207549   
H -1.76493   2.55707   -1.25497   0.158936  -0.252883   0.0102549  
H -4.11278   2.62286   -1.8313    0.199407  -0.37665   -0.0904706  
H -4.23172  -1.67724   -1.82264  -0.171522   0.102404  -0.103961   
H -1.84298  -1.73372   -1.30413  -0.222685   0.104773   0.0190385  
H  1.94619   1.78557    0.500529 -0.0994315 -0.12765    0.014348   
H  4.32186   1.8506     0.826752 -0.126665  -0.128687   0.367925   
36
Energy=-233.407438057 Properties=species:S:1:pos:R:3:forces:R:3
C  6.9378    0.985469  0.360694   -0.867087    0.282437  -0.220926  
N  6.08435   0.308506 -0.596515    1.57929     0.185001  -0.0413591 
C  6.68902  -0.131736 -1.83999    -0.837783   -0.518004   0.485037  
C  4.75723   0.163206 -0.379328   -1.94273    -0.290769   0.58466   
C  3.91871   1.23485  -0.00751539  0.266569   -0.18977   -0.303006  
C  2.57435   1.06315   0.25843    -0.34552     0.415301   0.0604859 
C  1.94862  -0.179367  0.176073    0.570273   -0.588269  -1.00806   
C  0.528268 -0.480061  0.290795    0.0858716   0.764121   0.450098  
C -0.507084  0.277695 -0.121864    1.01526     0.463697  -0.325737  
C -1.89333   0.063647  0.134785   -0.432828   -0.292797   0.242749  
C -2.34897  -0.972647  0.958169   -0.0631273  -0.270908   0.277079  
C -3.68169  -1.10399   1.26088    -0.602334   -0.366247  -0.243611  
C -4.61713  -0.221206  0.701026    0.236628   -0.68956    0.2505    
N -6.01141  -0.403555  0.977665   -0.859456    0.320109   0.258046  
O -6.50497  -1.51424   0.884293    0.581444    0.201812   0.0426632 
O -6.65154   0.587537  1.3048      0.427941   -0.25789   -0.292631  
C -4.18412   0.790607 -0.133946   -0.152749    0.546308  -0.228694  
C -2.84533   0.939745 -0.402156    0.483987    0.0131832 -0.00311771
C  2.79333  -1.25579  -0.193141   -0.345706    0.0309655  0.419181  
C  4.13037  -1.10079  -0.445251    0.583105    0.120378   0.197103  
H  6.30294   1.59285   1.00932     0.134418   -0.0856061  0.0807481 
H  7.56317   1.64319  -0.210355    0.667816    0.494287  -0.0404075 
H  7.55368   0.336849  0.993485   -0.141101   -0.236369  -0.248974  
H  6.95548  -1.19246  -1.81201     0.185756   -0.0331378 -0.0318459 
H  5.95311   0.010163 -2.62829    -0.0129939  -0.0430048 -0.200825  
H  7.5549    0.461184 -2.05997     0.437907    0.230021  -0.046457  
H  4.31357   2.24231  -0.0277783   0.078329   -0.0660371  0.266573  
H  2.01294   1.94498   0.56844    -0.0311216  -0.273471  -0.163629  
H  0.354846 -1.37699   0.850757   -0.22912    -0.423435   0.0259022 
H -0.308509  1.17099  -0.721263    0.153445   -0.223221   0.224096  
H -1.67104  -1.70037   1.39134     0.00680636  0.251684  -0.126737  
H -4.02913  -1.94058   1.87155     0.0670699   0.403334  -0.142152  
H -4.87719   1.47496  -0.60229    -0.176098   -0.0811246  0.153566  
H -2.48538   1.74882  -1.02928    -0.214      -0.118922   0.0176602 
H  2.39555  -2.26338  -0.222867   -0.144723    0.102256  -0.0396767 
H  4.75321  -1.9847   -0.566666   -0.163425    0.223648  -0.3283    
36
Energy=-232.492849747 Properties=species:S:1:pos:R:3:forces:R:3
C -3.9113   -1.90693    2.26673    0.440498   0.0809538  -0.256658 
N -2.57208  -1.5602     2.70041   -1.22047   -0.363435    1.65971  
C -2.30885  -1.5407     4.12737   -0.21518   -0.885549   -0.437946 
C -1.62415  -1.14619    1.82889    1.24749    0.591529   -1.61902  
C -1.85329  -0.140706   0.866454   0.0458275 -0.304923    0.518343 
C -0.891438  0.238379  -0.0493298  0.48263    0.36906    -0.772034 
C  0.374908 -0.342218  -0.0872277  0.987443  -0.72862     2.54861  
C  1.64997  -0.0418947 -0.779918  -0.667375   1.36018    -1.12034  
C  2.71872   0.728515  -0.495873  -2.58034   -0.56059     1.0467   
C  3.71084   1.16875   -1.42428    1.44576   -0.0782511  -0.775112 
C  3.48267   1.97105   -2.54844   -0.489132  -0.146987    0.234509 
C  4.52112   2.3917    -3.34198    0.768777   0.00634155 -0.533314 
C  5.83074   1.97541   -3.06019   -0.766509  -0.0706491  -0.170918 
N  6.9043    2.3666    -3.92528    0.973498   0.769565   -0.663364 
O  7.41788   1.5483    -4.66863   -0.496135   0.0712315   0.612634 
O  7.25631   3.53819   -3.87488   -0.416699  -0.589462    0.0877599
C  6.06712   1.16236   -1.96863    0.494876  -0.27672     0.111365 
C  5.02866   0.77644   -1.15671   -0.420383   0.16494     0.223206 
C  0.602037 -1.3554     0.877351  -0.214874   0.0530501  -0.144202 
C -0.348201 -1.75004    1.781     -0.73597   -0.443993    0.170145 
H -3.84262  -2.69431    1.51308   -0.0824123 -0.110297   -0.0412871
H -4.31814  -1.03037    1.80206   -0.805297   0.414378   -0.346739 
H -4.57789  -2.25297    3.06445    0.499879   0.207139   -0.0505583
H -3.24048  -1.45828    4.69499    0.157007   0.116639   -0.183786 
H -1.83925  -2.4871     4.38606    0.191671  -0.232577    0.491954 
H -1.64556  -0.739353   4.38728    0.291948   0.459604    0.106355 
H -2.77488   0.425259   0.907217  -0.0489705 -0.205633   -0.192821 
H -1.17052   1.00313   -0.774711   0.250628  -0.0556119   0.176314 
H  1.53596  -0.473691  -1.75391    0.571247   0.0298205  -0.888914 
H  2.83224   1.13119    0.514898  -0.118154  -0.108933   -0.196979 
H  2.48589   2.29495   -2.8283     0.0335965 -0.174293    0.26555  
H  4.32551   2.98373   -4.23906    0.117466  -0.114539    0.408329 
H  7.05876   0.80246   -1.73378    0.0910789  0.131542   -0.156584 
H  5.20145   0.165282  -0.276898   0.107945   0.0608246  -0.209485 
H  1.5413   -1.89589    0.875907   0.0286057  0.182696   -0.0444305
H -0.169149 -2.63659    2.38593    0.0500292  0.381566    0.143012 
36
Energy=-232.748563202 Properties=species:S:1:pos:R:3:forces:R:3
C  6.90217   -0.110655   0.657811  -0.651688   -0.632792   -0.306783  
N  5.83175   -0.611368   1.49837    1.72813     0.300071    0.403818  
C  6.1864    -1.13169    2.80574   -0.960044    0.361956   -0.26442   
C  4.5559    -0.665453   1.05248   -2.02421     0.138919   -0.826865  
C  4.19913   -1.24235   -0.184323   0.129554   -0.215731    0.709936  
C  2.89867   -1.24747   -0.649418  -0.781777   -0.0410241  -0.582738  
C  1.84516   -0.686286   0.0698443  0.617378    2.38319     1.46345   
C  0.424999  -0.356289  -0.214003  -0.286875   -0.937902   -1.76537   
C -0.253501   0.733366  -0.624763   2.5329      0.0584687   0.444083  
C -1.6135     0.889983  -1.03611   -1.37744    -0.906539    0.290021  
C -2.17293    0.0650998 -2.019      0.0330491  -0.293851   -0.0813633 
C -3.5181     0.0990945 -2.29177   -0.573531    0.303443   -0.462536  
C -4.3468     1.00704   -1.61598    0.0679733  -0.237946   -0.278423  
N -5.74206    1.08106   -1.9351    -0.54153    -0.365998   -0.425094  
O -6.4739     1.83946   -1.32257    0.584901   -0.132497   -0.00970795
O -6.13728    0.352093  -2.83591    0.156172    0.244141    0.298632  
C -3.80345    1.84512   -0.661603   0.0165994   0.5286      0.385485  
C -2.46364    1.77931   -0.366403   0.629783   -0.00215225 -0.0198869 
C  2.20591   -0.10305    1.3101     0.0780157  -0.0362804  -0.221324  
C  3.49363   -0.0789038  1.77535    0.752039    0.0556555   0.0840148 
H  6.65857   -0.358637  -0.377484   0.134905    0.178936   -0.0454141 
H  7.7821    -0.656238   0.936833   0.721667   -0.0687569  -0.0469935 
H  7.09368    0.96653    0.716479  -0.215748   -0.0308821   0.264424  
H  5.87454   -0.46176    3.6125     0.13936     0.0452276   0.0986106 
H  5.66279   -2.07679    2.93119   -0.0395409  -0.195448    0.195408  
H  7.24267   -1.30807    2.8593     0.443224    0.00288666  0.0564429 
H  4.9469    -1.7888    -0.744267   0.00374488  0.235315   -0.100376  
H  2.72407   -1.68939   -1.63081   -0.124096    0.0931356   0.221249  
H -0.0564249 -1.3128    -0.176134  -1.12414    -0.325006   -0.0771306 
H  0.267251   1.69332   -0.687981   0.265458   -0.198404    0.217906  
H -1.57124   -0.632341  -2.59202    0.134282    0.153375    0.267769  
H -3.93545   -0.520483  -3.08893    0.0473145   0.182732    0.412088  
H -4.40577    2.5735    -0.137475  -0.218422   -0.133538   -0.0853299 
H -2.02714    2.40723    0.403412  -0.179667   -0.0220193  -0.105676  
H  1.45397    0.405244   1.90221   -0.0516596  -0.084755   -0.122627  
H  3.72957    0.520215   2.65248   -0.0660861  -0.404529    0.0147146 
36
Energy=-232.567502898 Properties=species:S:1:pos:R:3:forces:R:3
C -1.5301    -4.11922  -2.90725    0.728678  -0.265214   0.664609 
N -0.214157  -3.52737  -3.05301   -0.859738  -1.05172   -1.08203  
C  0.592182  -3.90181  -4.19991   -0.880575   0.694226  -0.151072 
C  0.296475  -2.72215  -2.09363    0.6408     1.34808    1.63574  
C  0.320147  -3.07519  -0.728133   0.391822  -0.0671971 -0.579708 
C  0.800317  -2.22312   0.247032   0.22847    0.431479   0.922896 
C  1.29844   -0.955243 -0.0471198 -1.17964    1.89661   -2.27474  
C  1.72096    0.264578  0.701581  -0.0253309 -1.03462    1.615    
C  1.30045    1.53424   0.867604  -0.259431  -2.2121    -2.2072   
C  1.90475    2.52942   1.69789    0.460707   0.910836   1.15095  
C  3.0393     3.29456   1.40324   -0.0392631 -0.262024  -0.381257 
C  3.47439    4.27618   2.25891    0.349159   0.330297   0.610618 
C  2.8085     4.49072   3.47479    0.341678  -0.0485991 -0.231536 
N  3.29335    5.47723   4.39446    0.465308   0.684383   0.0716958
O  2.95675    5.44396   5.56559   -0.150349  -0.312662  -0.52951  
O  4.04605    6.32859   3.93874   -0.243374  -0.360178   0.097635 
C  1.70255    3.72529   3.79011   -0.427411  -0.177564   0.454038 
C  1.24973    2.77086   2.9123    -0.084963  -0.123256  -0.355344 
C  1.26976   -0.60024  -1.41887   -0.245645  -0.230146  -0.0401199
C  0.782983  -1.43041  -2.39311   -0.388243  -0.469422  -0.443148 
H -1.55053   -4.64415  -1.9498    -0.366526  -0.11923    0.0820667
H -1.62461   -4.84462  -3.69125   -0.364687  -0.334499  -0.318382 
H -2.37616   -3.42362  -2.93509    0.332808   0.201673  -0.103038 
H  0.134085  -4.73229  -4.74523    0.126577   0.128056   0.221334 
H  0.6343    -3.04338  -4.86657    0.244241   0.0729163 -0.470403 
H  1.58879   -4.16089  -3.90105    0.528412  -0.201472   0.205718 
H  0.0484391 -4.08274  -0.441249  -0.221651   0.151766   0.0332869
H  0.750108  -2.5712    1.27913    0.0977745  0.183234  -0.146716 
H  2.50777   -0.130562  1.31225    0.801616   0.629255   0.83741  
H  0.472913   1.9061    0.256383   0.0235603 -0.190173   0.183674 
H  3.60833    3.14774   0.491402  -0.253197  -0.176157   0.0444352
H  4.38423    4.8386    2.03667   -0.430796  -0.087067   0.0997675
H  1.17819    3.84562   4.72745    0.145464   0.225465   0.0513802
H  0.363436   2.18379   3.12976    0.16224    0.123746   0.0964135
H  1.58562    0.390857 -1.7227     0.0238553 -0.0710992  0.134426 
H  0.640868  -1.04128  -3.39926    0.327645  -0.217616   0.101103 
36
Energy=-233.170895365 Properties=species:S:1:pos:R:3:forces:R:3
C  6.65033  -1.72308     0.423681   -0.0961788  -0.483094  -0.996679  
N  5.43919  -2.47552     0.159219    0.381171   -0.023753  -0.237154  
C  5.52753  -3.87739    -0.206235    0.27523     0.795657  -0.16613   
C  4.23759  -1.8545      0.163597   -1.79603     1.08386    0.155355  
C  3.98957  -0.658207   -0.541495    0.0374488  -0.37597   -0.0642623 
C  2.77183  -0.00868148 -0.489169    0.0933391   0.411326  -0.231273  
C  1.69991  -0.488914    0.260846    0.124916   -1.04344    0.023257  
C  0.37384   0.0931272   0.334075    0.134377    0.609238  -0.546789  
C -0.108403  1.06762    -0.462319    2.04757     0.0947373  0.225489  
C -1.31115   1.8289     -0.293921   -1.56211    -0.182128  -0.123679  
C -1.44      3.18984     0.00722549  0.601647   -0.123556  -0.147271  
C -2.6699    3.79995     0.0198918  -0.843901    0.115052   0.417303  
C -3.82792   3.04608    -0.221926    0.587158    0.296679  -0.0517155 
N -5.1145    3.675      -0.165315   -0.986081    0.66321    0.377318  
O -5.80821   3.74026    -1.16554     0.589957   -0.361675   0.267575  
O -5.45599   4.13497     0.916749    0.417162   -0.227327  -0.477185  
C -3.71747   1.69642    -0.495147   -0.450344   -0.349882  -0.194636  
C -2.48105   1.10023    -0.543978    0.267023    0.0381055  0.146655  
C  1.95208  -1.68841     0.972291   -0.30821     0.443714   0.0473787 
C  3.1594   -2.33387     0.939934    0.573376   -0.0250724  0.134869  
H  7.35572  -1.96075    -0.375447    0.335804    0.16959   -0.042522  
H  7.05626  -2.08175     1.34908     0.422302   -0.0302219  0.689603  
H  6.53044  -0.634717    0.462817   -0.378163   -0.451751   0.00941195
H  4.67671  -4.19595    -0.815785    0.0424569   0.240311   0.237767  
H  6.42947  -3.98366    -0.804835    0.151273   -0.234042  -0.123429  
H  5.6113   -4.49764     0.664367    0.0286397  -0.558905   0.530599  
H  4.74055  -0.286949   -1.2267      0.114156    0.106954   0.241912  
H  2.68361   0.926336   -1.04312    -0.105858   -0.274412   0.101727  
H -0.227725 -0.309067    1.12431    -0.334102    0.0272274  0.294941  
H  0.510376  1.43968    -1.28413     0.0847584  -0.0943604  0.282663  
H -0.579388  3.81079     0.23213     0.0519473  -0.27763   -0.101928  
H -2.76079   4.85305     0.295973    0.00760156 -0.379337  -0.21708   
H -4.58826   1.07875    -0.663188   -0.142568    0.193816  -0.0412657 
H -2.37442   0.0486667  -0.789493   -0.161323    0.171405   0.0926104 
H  1.18838  -2.09527     1.62466    -0.0901565   0.0890202 -0.109142  
H  3.33971  -3.1565      1.62893    -0.114283   -0.0533537 -0.404295  
36
Energy=-232.637543295 Properties=species:S:1:pos:R:3:forces:R:3
C  3.66278   -5.05798   1.63481  -0.880723  -0.379279   -0.47995   
N  2.48539   -4.27354   1.95365   0.808034  -0.443659    0.694286  
C  1.61812   -4.72144   3.0275    0.0359669  0.645683   -0.533877  
C  2.16198   -3.19141   1.20938  -0.369894   1.60453    -1.01686   
C  2.10003   -3.21988  -0.199564 -0.177843  -0.0333316   0.407999  
C  1.81595   -2.0954   -0.949463 -0.0376624  0.677026   -0.966311  
C  1.5673    -0.852946 -0.369244 -0.779269   2.02586     3.5376    
C  1.20117    0.55901  -0.73091   0.641289  -1.70226    -2.5892    
C  0.731729   1.69398  -0.176019  0.484072  -1.32877     1.4746    
C  0.391584   2.93067  -0.802029 -0.0596088  0.0680249  -0.992842  
C  0.979485   3.31739  -2.01211   0.108106   0.030703   -0.473748  
C  0.557523   4.44137  -2.67819   0.205972   0.622617   -0.0884642 
C -0.443812   5.25069  -2.1213    0.58408   -0.00256205 -0.593188  
N -0.836349   6.45016  -2.80024  -0.522306   0.393372   -0.0198954 
O -0.0833213  6.95422  -3.6156    0.0258803 -0.413994    0.214547  
O -1.93246    6.91958  -2.52232   0.355477  -0.233159    0.0633417 
C -1.01484    4.89477  -0.914782 -0.423088   0.0353886   0.495424  
C -0.614839   3.74848  -0.272456  0.254818  -0.414467    0.278013  
C  1.63441   -0.824949  1.04612   0.295647  -0.843378    0.551885  
C  1.92925   -1.92959   1.79985   0.358519  -0.326608    0.349348  
H  3.32758   -5.91607   1.04829   0.320146  -0.376743   -0.207824  
H  4.0602    -5.4189    2.56302   0.456727  -0.183498    0.427245  
H  4.44394   -4.5393    1.06807  -0.471853   0.228093    0.237589  
H  1.44137   -3.93719   3.76955   0.10594   -0.0568793  -0.00513702
H  0.662199  -4.98263   2.57904  -0.327353  -0.145827    0.108992  
H  2.03126   -5.59086   3.49984   0.225887  -0.30009     0.237054  
H  2.17704   -4.17129  -0.709652  0.275021   0.103066    0.0190014 
H  1.82012   -2.20776  -2.03402  -0.15583    0.115544    0.169792  
H  1.38653    0.506785 -1.78496  -0.316696   1.09365    -1.08745   
H  0.581952   1.73582   0.906804 -0.224902  -0.210314   -0.180443  
H  1.77855    2.74399  -2.46984  -0.155848  -0.0852959   0.264149  
H  1.05183    4.7544   -3.60078  -0.327877  -0.0933843   0.280429  
H -1.77181    5.50551  -0.443583 -0.0213145  0.125317   -0.229329  
H -1.07598    3.4372    0.659151  0.01254    0.194232   -0.110189  
H  1.51053    0.115535  1.57004   0.0307752 -0.242374   -0.111178  
H  2.12223   -1.80958   2.86395  -0.332831  -0.147243   -0.125407  
36
Energy=-232.553979354 Properties=species:S:1:pos:R:3:forces:R:3
C -2.85035  -4.13769  -1.1121      0.294235    0.197887    0.0735465 
N -1.41159  -3.9778   -1.03438    -0.476374   -1.83225    -0.723887  
C -0.598098 -5.14577  -1.31646    -0.0288979   0.833969   -0.84177   
C -0.845354 -2.82999  -0.596856    0.539575    1.66769     0.619072  
C -1.24825  -2.17853   0.587654    0.29072    -0.236815   -0.270246  
C -0.694679 -0.981355  0.997341    0.0664308   1.00954     0.559789  
C  0.303057 -0.332137  0.272635    2.82659    -0.69804    -2.7004    
C  1.21023   0.860362  0.3556     -1.91731     0.458591    1.9883    
C  2.44897   1.24665  -0.00872498 -0.688416   -2.07747    -1.03385   
C  3.17157   2.44089   0.295258   -0.393073    1.03847     0.798695  
C  2.5449    3.69227   0.267149   -0.259472    0.22367     0.1332    
C  3.19223   4.81957   0.708965    0.399314    0.638149   -0.0371853 
C  4.52098   4.73608   1.15085    -0.275448    0.250946   -0.261423  
N  5.21662   5.921     1.55839    -0.0911387   0.717577    0.380344  
O  6.41156   6.03493   1.34604    -0.375985   -0.500832   -0.032997  
O  4.55059   6.78517   2.11397     0.084425   -0.333666   -0.28679   
C  5.16027   3.51147   1.15973     0.51127    -0.356759   -0.0990791 
C  4.4943    2.38138   0.7524     -0.325136   -0.489036   -0.324602  
C  0.703544 -0.985556 -0.919506   -0.421344   -0.753626   -0.252909  
C  0.152263 -2.16515  -1.34367    -0.460048   -0.337478   -0.402169  
H -3.2197   -3.57026  -1.969      -0.143929    0.00875924 -0.138916  
H -3.25842  -3.70461  -0.22007    -0.660972    0.0930055   0.448155  
H -3.18938  -5.17443  -1.21542     0.414699    0.236539    0.142317  
H -1.05329  -5.7673   -2.09326    -0.00925755  0.114985    0.141887  
H  0.365207 -4.79902  -1.68378     0.174002   -0.135836    0.00362406
H -0.445039 -5.72151  -0.424952    0.0773715  -0.501278    0.562482  
H -1.94082  -2.6782    1.25247    -0.139113    0.176574   -0.134285  
H -1.09167  -0.537551  1.91076     0.257022   -0.0479044  -0.0927585 
H  0.597072  1.50103   0.957009    0.386459    1.35548     0.655679  
H  3.04452   0.59139  -0.651102   -0.0824054  -0.29541     0.353751  
H  1.52959   3.81654  -0.0941326   0.140041   -0.293131    0.0228739 
H  2.70667   5.79606   0.644037    0.217878   -0.338512    0.171964  
H  6.19048   3.41184   1.47083    -0.0189841   0.233648    0.0992193 
H  4.97087   1.40705   0.784177    0.0472147   0.196886    0.0318141 
H  1.43302  -0.516026 -1.56894    -0.114091   -0.0696687   0.147674  
H  0.386784 -2.53195  -2.34088     0.154142   -0.154655    0.298879  
36
Energy=-232.427211277 Properties=species:S:1:pos:R:3:forces:R:3
C  4.16537   4.41359  -2.67928   -0.24281    -0.425936  -0.496709 
N  3.54784   3.13943  -2.99041    0.739422    0.813916  -1.1005   
C  3.53834   2.71478  -4.37788    0.488378   -0.52364    0.864913 
C  2.88845   2.43333  -2.04376   -0.996369   -0.963539   1.55033  
C  1.93008   3.01041  -1.18452    0.260468   -0.19001   -0.469694 
C  1.29962   2.28857  -0.190039  -0.514261   -0.305078   0.980633 
C  1.56201   0.938464  0.0347159  0.848763   -2.35933   -2.29901  
C  1.01472  -0.185182  0.851076  -1.33859     1.15087    1.26883  
C  0.413247 -1.37211   0.636881   1.31816     1.48424   -2.22128  
C -0.27551  -2.28541   1.50032   -0.168952   -0.109877   2.10004  
C  0.389889 -3.29625   2.20383    0.210196    0.0696271 -0.157694 
C -0.246718 -4.01344   3.18638   -0.615266   -0.659902   0.3699   
C -1.6005   -3.77221   3.46366    0.555203   -0.202883  -0.404907 
N -2.27895  -4.56304   4.44765   -0.321292   -0.492569   1.20491  
O -3.17594  -5.3174    4.11252    0.437646    0.593247  -0.276045 
O -1.90723  -4.43949   5.60765    0.0294268   0.0115783 -0.686546 
C -2.27657  -2.795     2.75908   -0.555039   -0.0679708 -0.140082 
C -1.62343  -2.05499   1.80392    0.546648    0.314166  -0.465862 
C  2.52841   0.361267 -0.826366   0.165304    0.363797  -0.246561 
C  3.17076   1.0699   -1.80642    0.610604    0.500196  -0.199944 
H  5.18764   4.39916  -3.06325    0.0702144   0.0726476 -0.0721277
H  4.20781   4.49979  -1.61132   -0.01162     0.194286   0.503558 
H  3.65095   5.28172  -3.10609   -0.105417   -0.0634318 -0.0263713
H  4.54651   2.71433  -4.80274   -0.00578241  0.121295   0.0133808
H  3.15844   1.69609  -4.41055   -0.0458615  -0.0222764 -0.0827953
H  2.89362   3.34647  -4.95666   -0.342471    0.453186  -0.470118 
H  1.60038   4.02427  -1.37079    0.22836     0.0320738  0.174752 
H  0.595772  2.82771   0.444652  -0.00868645 -0.260054  -0.142567 
H  1.07697   0.22069   1.84077   -0.494509   -0.459453   1.16359  
H  0.391109 -1.78348  -0.376513   0.0727135   0.441391  -0.24297  
H  1.42753  -3.54372   2.00669   -0.121808    0.26661   -0.108814 
H  0.271534 -4.82665   3.69981   -0.189394    0.384631  -0.0690042
H -3.32546  -2.59696   2.92835    0.0140572  -0.118811   0.181799 
H -2.13074  -1.26172   1.26466   -0.0132696  -0.141283   0.157338 
H  2.83069  -0.668866 -0.6787    -0.158353    0.0679195  0.0156129
H  4.01197   0.614798 -2.32528   -0.345813    0.0303731 -0.169987 
36
Energy=-233.54156887 Properties=species:S:1:pos:R:3:forces:R:3
C -2.82059  -2.74037   -3.01927   -0.0386711   0.557095    0.0939867 
N -2.47686  -1.32687   -2.9306    -0.893191   -1.31498    -1.38334   
C -3.42501  -0.388793  -3.49514   -0.656839   -0.692133    0.411733  
C -1.51124  -0.911992  -2.0656     0.522858    0.459666    0.804363  
C -0.157764 -1.20598   -2.28519   -0.212863   -0.0715783  -0.637606  
C  0.809907 -0.760841  -1.43118    0.0320443   0.245274    0.324327  
C  0.492607  0.0126443 -0.298863  -0.175335   -0.303247   -0.659376  
C  1.4849    0.472026   0.610238   0.905166    0.494582    0.514743  
C  2.82008   0.202595   0.628962  -0.852326   -0.100942    0.00533269
C  3.77215   0.717377   1.58027    0.224152   -0.0556883   0.370074  
C  3.40181   1.41275    2.7557    -0.169046    0.132561   -0.807449  
C  4.32186   1.86605    3.65782    0.523962   -0.409604   -0.442015  
C  5.67205   1.58585    3.42255    0.158635   -0.196305   -0.0594365 
N  6.66207   1.97553    4.36092    0.0450184   0.262954    0.944651  
O  6.29396   2.39113    5.45499   -0.0841654  -0.0820098  -0.467275  
O  7.83515   1.85898    4.0635     0.0716798  -0.0447136  -0.227368  
C  6.09571   0.875737   2.29832   -1.1822      0.00602715 -0.568819  
C  5.14185   0.459582   1.37351   -0.00154888  0.0622956   0.399988  
C -0.866401  0.330097  -0.109747   0.7115      0.277782    0.843719  
C -1.83959  -0.144327  -0.932671   0.0999504  -0.472992   -0.316381  
H -3.73893  -2.88935   -2.42607    0.0411015  -0.246924   -0.327911  
H -2.03868  -3.33058   -2.56378    0.241205   -0.117433    0.0378042 
H -2.95943  -3.06767   -4.0572    -0.0795477   0.141203    0.222688  
H -4.43422  -0.830943  -3.72927    1.13162     0.112795    0.164649  
H -3.58217   0.350059  -2.74133   -0.308876    0.937545    0.277583  
H -3.00098   0.068845  -4.3803    -0.0433531   0.0874744  -0.319563  
H  0.168652 -1.70268   -3.20077   -0.384623   -0.0759869   0.318326  
H  1.83007  -0.968251  -1.69583    0.229781   -0.0218191   0.169968  
H  1.12582   1.16758    1.3553    -0.165277    0.058111    0.0586885 
H  3.19097  -0.514412  -0.0873501  0.2347      0.0919487  -0.0885165 
H  2.37161   1.68331    2.88508   -0.230003   -0.115739    0.181076  
H  4.02275   2.40141    4.5274    -0.0232608   0.262788    0.423695  
H  7.13438   0.678453   2.1591     0.38693    -0.0729661  -0.0428767 
H  5.39895  -0.0936222  0.477243   0.247329    0.10556     0.198744  
H -1.14219   0.938289   0.753541   0.0810131  -0.225632   -0.166538  
H -2.86005  -0.0468323 -0.622408  -0.387514    0.325037   -0.251671  
36
Energy=-232.767014364 Properties=species:S:1:pos:R:3:forces:R:3
C -2.33824   3.48579    2.74629    0.0163823  0.893688  -0.523035 
N -1.21713   3.84163    1.88527   -0.983784   0.327223   0.63325  
C -0.677581  5.18112    2.00153    0.829687  -0.504594   0.255592 
C -0.486685  2.84805    1.30907    0.886242  -0.930474  -0.382576 
C -1.01386   2.05683    0.278241  -0.350009   0.803767  -0.0224719
C -0.266288  1.0822    -0.317665   0.61637   -0.374204   0.0789959
C  1.06259   0.832172   0.0730667 -1.52868    0.514649   0.753787 
C  1.81113  -0.271966  -0.436042   1.0323    -1.68591   -1.41121  
C  1.55669  -1.60692   -0.529914  -0.443353   0.473248   1.86854  
C  2.43414  -2.69037   -0.961565   0.455099   0.554089  -1.58795  
C  2.54112  -4.03146   -0.522992  -0.47979    1.42082    0.603658 
C  3.32783  -4.94865   -1.1599     0.488137   0.655452  -0.734537 
C  4.0108   -4.54683   -2.3127    -0.463655   0.288812   0.0705383
N  4.77632  -5.49042   -3.04517    0.697076  -0.726466  -1.20286  
O  4.48118  -5.69351   -4.21856   -0.079031   0.387183   0.707286 
O  5.72061  -6.03082   -2.50253   -0.284152   0.0506397  0.334499 
C  3.91859  -3.24709   -2.81254   -0.530282   0.0979133  0.82079  
C  3.14201  -2.32037   -2.12231    0.419044  -0.745391  -0.106919 
C  1.59074   1.65725    1.08486    0.748703  -1.00061   -0.632647 
C  0.839282  2.60182    1.71135   -0.731626   0.0208851 -0.0321229
H -2.94063   4.40376    2.8553    -0.131948  -0.547222  -0.0717195
H -1.97785   3.21364    3.72775    0.086652  -0.275824   0.543031 
H -2.93864   2.66103    2.34258    0.262403   0.349994  -0.0475445
H  0.446796  5.24854    2.00681   -1.0162    -0.335298   0.202351 
H -1.00963   5.67733    1.11702   -0.18057    0.88695   -0.659165 
H -1.08724   5.66972    2.87685    0.148889   0.122285   0.150445 
H -1.99489   2.2711    -0.149797   0.19026   -0.0127717  0.45614  
H -0.71182   0.558968  -1.14321    0.0968338 -0.39011   -0.106558 
H  2.71061   0.0797621 -0.920903   0.618382  -0.086886   0.184148 
H  0.679604 -1.98091   -0.0243352 -0.377573   0.0820539  0.154821 
H  2.07075  -4.30471    0.401865  -0.357742  -0.107359   0.15072  
H  3.40682  -5.94817   -0.803574   0.0853926 -0.45096    0.140182 
H  4.45128  -2.98295   -3.69776    0.180611   0.101786  -0.370029 
H  3.02699  -1.29367   -2.45108    0.226629  -0.332759  -0.225655 
H  2.62259   1.49484    1.40129   -0.287061  -0.0627166 -0.0362143
H  1.22518   3.04804    2.60527    0.140371   0.538106   0.0444358
36
Energy=-233.152852255 Properties=species:S:1:pos:R:3:forces:R:3
C -1.11797  -3.30617    4.04632  -0.104291   0.524973   0.562023 
N -0.784558 -1.88737    4.05795  -1.58973   -1.04223    0.823368 
C -0.789379 -1.20051    5.33312  -0.133065  -0.745713   0.222935 
C -0.164739 -1.33691    2.97833   0.688202   0.563864  -0.761139 
C -0.837692 -1.15926    1.76091  -0.529431  -0.0417609  0.433374 
C -0.220962 -0.578055   0.69053   0.380442   0.183074  -0.0986506
C  1.1115   -0.130405   0.763093 -0.798255  -0.278855   0.364918 
C  1.77508   0.454755  -0.35022   0.679097   0.884266  -1.57143  
C  1.36195   0.551263  -1.6447   -0.974497  -1.04087   -0.340527 
C  1.98898   1.02534   -2.87676   1.3428     1.16201    1.15837  
C  1.36243   1.70558   -3.94775  -0.323735  -1.11597    0.663916 
C  2.07296   2.32101   -4.93881   0.744837  -0.311669   0.372893 
C  3.46931   2.31052   -4.85534   0.174332   0.0271783  0.214166 
N  4.25457   2.9916    -5.82076  -0.140506   0.695573  -0.768944 
O  3.67523   3.59108   -6.72087   0.0314984 -0.325256   0.356469 
O  5.46534   2.98313   -5.71062   0.0790888 -0.164098   0.12862  
C  4.14346   1.68464   -3.80584  -1.00924   -0.615229   0.422439 
C  3.39719   1.03      -2.8297    0.214615   0.442063  -0.556214 
C  1.76389  -0.282931   2.00187   0.648435   0.416689  -0.971586 
C  1.17005  -0.898236   3.05929  -0.501953  -0.410952  -0.0392109
H -1.10011  -3.64098    5.09751  -0.250858  -0.0652691 -0.510791 
H -0.357568 -3.85969    3.5147    0.202285  -0.203204  -0.26625  
H -2.09343  -3.50009    3.5831    0.0717431 -0.022047   0.176832 
H -1.43934  -1.68775    6.11347   0.373484   0.417734  -1.10133  
H  0.213901 -1.25605    5.69253   0.899148   0.349639   0.867911 
H -1.07777  -0.165607   5.19697  -0.134296   0.125621   0.0159964
H -1.90305  -1.37892    1.66977   0.394723  -0.23169    0.216162 
H -0.816048 -0.415139  -0.188748  0.0963404  0.0396592 -0.289241 
H  2.71374   0.93325   -0.109747  0.225062   0.059272   0.0963587
H  0.442695  0.0519138 -1.90997  -0.590796   0.0190079  0.280254 
H  0.295068  1.64243   -4.03734  -0.339138   0.185764   0.157607 
H  1.58163   2.81307   -5.74423  -0.132856   0.242142  -0.397736 
H  5.20924   1.70444   -3.77672   0.406642   0.0275806 -0.0034593
H  3.85369   0.521171  -1.9882    0.187073   0.155703  -0.30597  
H  2.79435   0.0652143  2.09225  -0.230635  -0.149577  -0.067185 
H  1.77954  -1.17154    3.89651  -0.0565664  0.242581   0.51505  
36
Energy=-232.672912131 Properties=species:S:1:pos:R:3:forces:R:3
C  5.10346   3.53888    2.10107    0.952555  -0.380106   -0.396967  
N  5.26303   2.13458    1.74403    0.295891   0.929146    0.276347  
C  6.38536   1.41651    2.31296   -0.702036  -0.536424    0.316078  
C  4.19623   1.4589     1.23594   -1.09607   -0.776209   -0.260024  
C  3.71286   1.7197    -0.0543606  0.879206   0.132773    0.049714  
C  2.66224   1.01745   -0.571004  -0.568425  -0.496827    0.180756  
C  2.02283   0.0023901  0.165137   0.738953   1.63504     0.469712  
C  0.83024  -0.639223  -0.290313  -1.85385   -1.16079    -1.28293   
C -0.396928 -0.184116  -0.667937   0.121029   1.32421     1.11876   
C -1.6327   -0.863527  -1.05473    1.05783   -1.63725    -0.871547  
C -2.80764  -0.318564  -1.62469    1.08093    0.450393    1.10425   
C -3.79871  -1.10107   -2.14554    0.305748  -1.02952     0.294601  
C -3.61223  -2.48745   -2.1512     0.640795   0.127056    0.00544463
N -4.57071  -3.34622   -2.74831   -1.64566   -0.466928   -0.373373  
O -5.69687  -3.37021   -2.26211    0.674198   0.254584   -0.0818396 
O -4.26346  -4.00036   -3.726      0.405808   0.127618    0.308635  
C -2.46038  -3.08154   -1.63355    0.232404   0.990924    0.30584   
C -1.48296  -2.26445   -1.07201   -0.791985  -0.213592   -0.359413  
C  2.5408   -0.273034   1.44549   -1.06986   -0.708381   -0.565942  
C  3.55971   0.449946   1.9826     0.236402   0.64751    -0.264377  
H  6.11154   3.98306    2.03853   -0.452592   0.212367   -0.123369  
H  4.77313   3.62262    3.12629   -0.285169   0.15893     0.513902  
H  4.39463   4.06673    1.45097    0.326631  -0.362998    0.0769195 
H  6.18061   0.343242   2.58676   -0.145994   1.12099    -0.156789  
H  7.11081   1.39955    1.53049    1.02799   -0.154175   -0.432575  
H  6.77492   1.95455    3.16824    0.0744618 -0.0895467   0.252548  
H  4.23147   2.41209   -0.720079  -0.125161  -0.00347305  0.48186   
H  2.38682   1.22542   -1.5882    -0.392284  -0.04745    -0.1465    
H  1.01878  -1.69228   -0.4432    -0.0750632 -0.438536    0.163908  
H -0.61418   0.858436  -0.492881   0.370008   0.547678   -0.09438   
H -2.96889   0.739378  -1.54705    0.10608    0.352526   -0.204528  
H -4.6819   -0.671118  -2.55464   -0.421592   0.147026   -0.178776  
H -2.35507  -4.1423    -1.66219    0.0664776 -0.419088   -0.0254451 
H -0.56489  -2.65697   -0.649518  -0.462557  -0.281919   -0.168329  
H  2.07295  -1.06281    2.03591    0.0195627  0.263014   -0.133444  
H  3.76828   0.336596   3.027      0.475348  -0.218567    0.201268  
36
Energy=-232.692978928 Properties=species:S:1:pos:R:3:forces:R:3
C  5.49438   3.13339    2.16277  -0.599082  -0.394679  -0.253519  
N  5.47282   1.76055    1.67351   1.54818    0.379935   0.410651  
C  6.47421   0.856592   2.20193  -0.27134   -0.232503  -0.554913  
C  4.35704   1.25878    1.07683  -1.25961   -0.54602   -0.43247   
C  3.96162   1.67606   -0.202253  0.874799  -0.055927   0.138949  
C  2.85917   1.14674   -0.809137 -0.826716  -0.876543  -0.210415  
C  2.07607   0.160209  -0.180957  0.256678   0.840252   2.02846   
C  0.779786 -0.321528  -0.594972 -1.20092   -0.609335  -1.57424   
C -0.504643 -0.329819  -0.141281  2.69316   -0.24602    0.31024   
C -1.6085   -0.96642   -0.817913 -1.16426   -0.253838  -0.408733  
C -1.57943  -2.22957   -1.45504   0.839194   1.12563    0.170161  
C -2.67547  -2.76328   -2.0712   -0.819571   0.723552   0.0827313 
C -3.87548  -2.04596   -2.02344   0.293398   0.326465   0.59919   
N -5.0655   -2.58471   -2.57692  -0.956723  -0.892247  -1.30058   
O -5.11188  -2.73404   -3.79378   0.321381   0.159423   0.668941  
O -5.97817  -2.90578   -1.84064   0.358839   0.374279   0.178243  
C -3.97443  -0.81067   -1.38161   1.03833   -0.259448   0.153376  
C -2.83305  -0.269792  -0.795941  0.054627  -0.501306   0.00202013
C  2.50455  -0.274879   1.08812  -0.929691  -0.131936  -0.315599  
C  3.57708   0.277119   1.71609   0.525303   0.620674  -0.108589  
H  4.45617   3.40599    2.41815   0.418647   0.097262   0.18859   
H  5.81344   3.78107    1.35908   0.227279   0.474934  -0.229824  
H  6.16434   3.26898    3.02096  -0.340536  -0.200084  -0.22358   
H  6.80545   0.0544784  1.48381  -0.706607   0.739565   0.50554   
H  7.32299   1.47901    2.37804   0.790481   0.179945   0.300618  
H  6.13996   0.413471   3.1318    0.106848  -0.416575   0.346668  
H  4.58446   2.35205   -0.791016 -0.184777  -0.0161827  0.474744  
H  2.65255   1.46547   -1.81389  -0.41188    0.0721518 -0.186874  
H  0.944973 -0.747822  -1.57418  -0.541145  -0.232919  -0.641654  
H -0.683215  0.0626524  0.84808  -0.256002   0.296597  -0.0131928 
H -0.636339 -2.733     -1.54674   0.225388  -0.209601   0.213178  
H -2.62745  -3.70781   -2.55886  -0.0348152 -0.42511   -0.246528  
H -4.90968  -0.298694  -1.36342  -0.343272   0.224143   0.0351733 
H -2.83579   0.685445  -0.283159 -0.266599  -0.100891  -0.178922  
H  1.92393  -1.04737    1.59543   0.0705823  0.27905   -0.126813  
H  3.7272    0.0578571  2.75364   0.470429  -0.3127     0.19898   
36
Energy=-232.708459312 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76806  -0.490172  -1.2271     0.170117  -1.10403     0.275926   
N  6.00185  -0.994326  -0.0939805  1.52994    0.0660827  -0.895165   
C  6.71609  -1.24553    1.14071    0.414149   0.984566   -0.39696    
C  4.64658  -0.868705  -0.108253  -1.30882    0.324701    0.306965   
C  3.85014  -1.63803   -0.968694   0.67436   -0.408307    0.300282   
C  2.48917  -1.53072   -0.95702   -1.13662    0.238934    0.484357   
C  1.82831  -0.648697  -0.0815796  1.19124    1.88364     0.209241   
C  0.438733 -0.24456   -0.0737617 -1.94223   -0.866481   -0.580987   
C -0.311308  0.88747    0.0339855  2.20859   -0.725345    1.60127    
C -1.75051   0.971126   0.230538  -1.08919   -0.25893    -1.21091    
C -2.51253   1.45849    1.31871    1.39884   -0.564801   -0.250943   
C -3.87578   1.53545    1.2806    -0.0528545 -0.306119   -0.915555   
C -4.52642   1.15921    0.100786   0.222966   0.247203   -0.187755   
N -5.93327   1.30467   -0.0117645 -0.963526  -0.417099   -0.460556   
O -6.4506    1.05919   -1.0968     0.336652   0.177586    0.396766   
O -6.58047   1.61953    0.968112   0.251823   0.134232    0.132477   
C -3.82683   0.70205   -1.01691    0.918456  -0.0160506   0.612096   
C -2.44094   0.594866  -0.938664  -0.640042   0.0930903   0.326384   
C  2.63805   0.0918059  0.801267  -0.681683   0.29695    -0.151054   
C  3.99568   0.0208606  0.766771   0.4553    -0.288072   -0.421423   
H  7.53862  -1.25284   -1.43206   -0.129726   0.297887   -0.376425   
H  7.27703   0.420856  -0.947483   0.182624   0.509835    0.0351221  
H  6.15088  -0.299253  -2.11386    0.0954372 -0.252565    0.423482   
H  7.68687  -0.68332    1.24227   -0.829076  -0.520465   -0.412131   
H  6.07614  -0.893976   1.91897   -0.299977   0.00306885  0.903358   
H  6.88488  -2.30946    1.25158    0.237025  -0.259589    0.060229   
H  4.28799  -2.42067   -1.59104    0.100443   0.489019    0.102476   
H  1.93976  -2.19637   -1.59644   -0.377168   0.0762115  -0.235579   
H -0.104683 -1.16788   -0.215303  -0.910908  -0.191269   -0.083012   
H  0.213055  1.81459    0.207911   0.173016   0.281156    0.0302592  
H -2.00645   1.67348    2.24008    0.218828   0.263545    0.178393   
H -4.43073   1.88976    2.11651   -0.326923   0.127577    0.337101   
H -4.36079   0.430286  -1.89905   -0.220071  -0.0757788  -0.333451   
H -1.834     0.245436  -1.76628   -0.353372   0.00929988 -0.000413132
H  2.15344   0.775963   1.50006    0.125093  -0.140411   -0.276951   
H  4.55715   0.754202   1.30906    0.357289  -0.109278    0.473084   
36
Energy=-233.207424559 Properties=species:S:1:pos:R:3:forces:R:3
C  3.28855   1.56905   -5.04144   0.279765  -0.633025   0.10777  
N  3.07535   0.227296  -4.51395   0.529614   0.68342   -0.987044 
C  3.79097  -0.853123  -5.16157   0.27189   -0.161041   0.901879 
C  2.55007   0.0624054 -3.26909  -0.275027  -0.210729   1.19848  
C  1.20832   0.365036  -2.99585   0.0866383 -0.250293  -0.845442 
C  0.678184  0.16833   -1.75322   0.189051  -0.122498   0.730788 
C  1.45171  -0.34809   -0.69678   0.393911   1.0553    -1.33948  
C  0.958476 -0.426402   0.64087  -1.05303   -0.355949   1.66379  
C  0.375296  0.479559   1.47442   1.12788   -0.742557  -1.32971  
C -0.119487  0.188694   2.7967   -0.276686   0.0587268  0.800743 
C  0.361216 -0.851268   3.62719  -0.308218   0.0553777 -1.03945  
C -0.136147 -1.07636    4.87929  -0.442859   0.741774  -0.029594 
C -1.1236   -0.211949   5.36362   0.200343   0.298844   0.0043136
N -1.60711  -0.35282    6.69006  -0.936281  -0.122838   0.584137 
O -2.6648    0.200257   6.97397   0.459132  -0.0349375 -0.205238 
O -0.99317  -1.04178    7.48163   0.268946  -0.0342058 -0.193516 
C -1.61404   0.851247   4.60418   0.600812  -0.413911  -0.980234 
C -1.11935   1.03491    3.31582   0.25004   -0.166759   0.341764 
C  2.78754  -0.680619  -0.994123 -0.534822  -0.213095   1.19923  
C  3.33372  -0.448744  -2.21777  -0.282192   0.416879  -0.495079 
H  4.37843   1.70398   -5.14818  -0.281739   0.220672  -0.258823 
H  2.9377    2.30018   -4.32761  -0.19618    0.119618   0.143814 
H  2.7726    1.72377   -5.99725   0.193897  -0.0723484  0.0762318
H  4.25369  -1.60905   -4.4664   -0.333704   0.935152  -0.418132 
H  3.04186  -1.36907   -5.71965  -0.348476  -0.736858  -0.775482 
H  4.54073  -0.450364  -5.8312    0.201885  -0.0506532 -0.0245938
H  0.524564  0.660623  -3.79375   0.476546   0.113744   0.125582 
H -0.371703  0.36056   -1.63246  -0.173204   0.113255   0.360734 
H  0.984759 -1.44949    0.987952  0.117849  -0.265427   0.397302 
H  0.368913  1.51142    1.15821  -0.332926   0.11115   -0.039952 
H  1.06471  -1.54897    3.21538   0.352002  -0.0226964 -0.0351368
H  0.22836  -1.8746     5.48113   0.0984698 -0.336888   0.356653 
H -2.36339   1.49042    5.01291  -0.277099   0.235305   0.164334 
H -1.4559    1.83752    2.66931  -0.140177  -0.042649   0.299692 
H  3.4092   -1.09397   -0.197936 -0.159473   0.211714  -0.149449 
H  4.39696  -0.523809  -2.32255   0.253431  -0.381569  -0.31088  
36
Energy=-232.630706302 Properties=species:S:1:pos:R:3:forces:R:3
C  4.56149    3.38931     3.44291  -0.499677  -0.107076    0.431098 
N  3.33864    2.6071      3.57311   1.35854    1.1829      1.28684  
C  2.47252    2.91257     4.69303   0.31248    0.794789   -0.308462 
C  2.8833     1.88908     2.51015  -0.708577  -0.592996   -1.00265  
C  3.55514    0.743357    2.06018   0.0841578  0.308808    0.814382 
C  3.07711    0.00896989  1.01327  -0.952256  -0.373525   -1.12831  
C  1.89146    0.366724    0.344424 -0.892917   0.981591    1.63612  
C  1.18079   -0.231132   -0.76154  -0.554333  -2.5251     -1.74381  
C  0.0320597 -0.957926   -0.850195  0.982941   1.1155      1.67694  
C -0.574682  -1.76047    -1.90174   0.767489   0.0743776  -2.07537  
C -1.55254   -1.26279    -2.79529   0.19918   -0.0809686   1.21972  
C -1.94696   -1.95287    -3.90616   0.435337  -0.815359    0.12563  
C -1.32072   -3.17256    -4.18369   0.349411   0.00507655  0.182018 
N -1.64152   -3.89855    -5.35953  -0.677845   0.0154371  -1.07945  
O -2.61559   -3.5391     -6.01312   0.377331  -0.0300281   0.462448 
O -0.932492  -4.82765    -5.69452   0.0598176  0.0119476   0.247123 
C -0.326423  -3.69894    -3.35788  -0.356796   0.832939    0.819544 
C  0.0291744 -2.99558    -2.21021  -0.230061   0.291369   -0.140103 
C  1.20831    1.49894     0.829031 -0.148733  -0.361744   -0.587608 
C  1.69999    2.25882     1.84403   0.791937   0.178385    0.240099 
H  4.37997    4.34852     3.9571    0.40264   -0.328523   -0.100591 
H  4.74911    3.60778     2.40162   0.123772  -0.0311653  -0.332075 
H  5.43178    2.87036     3.8636   -0.0581104  0.181689    0.0684856
H  2.68408    3.90112     5.18982   0.108982  -0.979552   -0.525107 
H  1.48849    2.9794      4.28552  -1.01617   -0.0280286   0.109758 
H  2.51975    2.10993     5.41848   0.0143595 -0.0855008   0.370948 
H  4.41502    0.346       2.60265  -0.165172   0.445249   -0.178996 
H  3.60697   -0.891585    0.764174  0.0223433 -0.210783   -0.355206 
H  1.77552   -0.163063   -1.66127   0.0509188 -0.128855   -0.512231 
H -0.558049  -1.06341     0.047247 -0.0633012  0.160813    0.558728 
H -2.07469   -0.363545   -2.53075   0.0866009  0.396503   -0.0303381
H -2.69616   -1.56777    -4.55628  -0.332784   0.0875737  -0.365419 
H  0.129774  -4.62968    -3.60837   0.183204  -0.340056   -0.10116  
H  0.79083   -3.34555    -1.52259  -0.0601242 -0.138894   -0.262914 
H  0.279557   1.79454     0.337852  0.289309  -0.0684216   0.0989654
H  1.2522     3.21442     2.02683  -0.283892   0.161627    0.480948 
36
Energy=-233.027471839 Properties=species:S:1:pos:R:3:forces:R:3
C  3.49094    5.2787    0.0734739 -0.788025   0.101456  -0.0970913
N  2.13199    4.80929   0.312082   0.431923   0.710601   0.21006  
C  1.07896    5.80437   0.313697  -0.360226  -0.687949  -0.310115 
C  1.82955    3.49143   0.155407  -0.308919  -1.1644    -0.388257 
C  2.30222    2.52143   1.05108    0.0240012  0.600394   0.382129 
C  1.97027    1.20499   0.907361  -0.357097  -0.306889  -0.308568 
C  1.13937    0.766035 -0.1405     0.171688   0.946812   0.628249 
C  0.786258  -0.600512 -0.313967  -0.331967  -1.8546     0.398122 
C  1.17422   -1.68163   0.418384   1.2031     1.67472   -1.21622  
C  0.917981  -3.07206   0.0880155 -1.1747    -1.24965    0.344789 
C  1.74072   -4.02941  -0.551434  -0.230725   1.61792    0.0824335
C  1.34935   -5.32542  -0.73303   -0.91821   -0.115544   0.661412 
C  0.107578  -5.71865  -0.222889   0.180932   0.461808   0.431622 
N -0.309358  -7.07219  -0.307016  -0.753577  -1.29021   -0.759466 
O -1.38776   -7.30189  -0.845059   0.436786   0.426812   0.450117 
O  0.415992  -7.95306   0.112633   0.188216   0.445022   0.0212367
C -0.733489  -4.82823   0.446002   0.668004   0.582481  -0.485481 
C -0.328931  -3.5031    0.582696   0.285584  -0.49662   -0.249376 
C  0.643327   1.75516  -1.01172   -0.160385  -1.23277   -0.220258 
C  1.00296    3.06185  -0.899515   0.579479   0.234884   0.284386 
H  3.47454    5.85138  -0.869496   0.276977   0.138985   0.281848 
H  4.14645    4.43206  -0.0704096  0.0784515 -0.224561   0.0867857
H  3.86886    5.88872   0.903388  -0.14254    0.0204572 -0.196514 
H  0.0334536  5.39393   0.228526   1.23699    0.0730507 -0.124912 
H  1.15144    6.2595    1.27621   -0.183103   0.80279    0.740444 
H  1.2572     6.54144  -0.459412  -0.162755   0.26871   -0.275639 
H  2.85561    2.80596   1.94794    0.0284781  0.149079  -0.48445  
H  2.31448    0.527273  1.66632    0.0703179 -0.290769  -0.019359 
H  0.0820346 -0.789615 -1.11157   -0.0262246 -0.0477489 -0.233177 
H  1.90164   -1.51656   1.19836    0.0866653 -0.0987757  0.191561 
H  2.6563    -3.69627  -1.00087    0.340287   0.106954   0.0620056
H  1.97705   -6.02535  -1.23136    0.2403    -0.355219  -0.226346 
H -1.67003   -5.1699    0.824536  -0.371054  -0.124095   0.1521   
H -0.931843  -2.75697   1.08789   -0.100688  -0.324559  -0.0504448
H -0.0129069  1.44672  -1.82747    0.21568    0.0391057  0.171242 
H  0.766751   3.72537  -1.7064    -0.373665   0.462331   0.0651298
36
Energy=-232.71638134 Properties=species:S:1:pos:R:3:forces:R:3
C  0.268447 -4.42428    3.62266     1.13218     0.0686917   0.239592  
N  1.17656  -4.21118    2.50219    -0.00309961 -0.869717    0.597364  
C  1.64405  -5.36691    1.76454    -0.0734402  -0.00749661  0.658576  
C  1.26293  -2.97102    1.94783     0.0652656   1.13343    -0.633095  
C  1.8889   -1.91162    2.62043     0.273545   -0.589594    0.145615  
C  2.00048  -0.677715   2.04694    -0.0338118   1.02686    -0.836295  
C  1.49677  -0.416976   0.758766   -1.36299    -0.998521   -1.64365   
C  1.35018   0.808489  -0.00555995  1.3917      1.85032     0.700373  
C  0.921423  1.20693   -1.23563    -0.0439259  -1.6044     -0.703747  
C  1.0654    2.44029   -2.00681     0.172862    1.07208     1.95044   
C  0.150705  2.98438   -2.93934     0.493722   -1.25907     0.143711  
C  0.267597  4.25718   -3.42112     0.750723    0.0495154   0.479348  
C  1.30638   5.05633   -2.93209    -0.109204    0.0684594   0.299095  
N  1.41367   6.41127   -3.33913     0.694183    0.679036   -0.244795  
O  2.37613   7.05604   -2.9352     -0.36314    -0.275943   -0.00270826
O  0.586304  6.87374   -4.10055    -0.252176   -0.187929    0.0181325 
C  2.21979   4.5866    -1.98725    -0.333507   -1.18445    -0.130812  
C  2.10298   3.27263   -1.54212    -0.0944032   0.685014   -0.341276  
C  0.902134 -1.4987     0.0807345  -0.118137    0.13991    -0.179585  
C  0.750391 -2.71893    0.661599   -0.0210595  -0.217605    0.507039  
H  0.896835 -4.39728    4.5292     -0.542743    0.0780845   0.168105  
H -0.159511 -5.41374    3.55173    -0.211949   -0.254267   -0.0530478 
H -0.541084 -3.68576    3.67707     0.408377   -0.0800241  -0.117886  
H  2.41054  -5.98011    2.31705    -0.447537    0.811278   -0.290916  
H  0.784078 -5.98743    1.64525    -0.549736   -0.963156   -0.497886  
H  2.0264   -5.07264    0.795031    0.15477     0.0444598   0.0222544 
H  2.39997  -2.07273    3.57142    -0.443533   -0.108801   -0.223533  
H  2.54846   0.0681587  2.59209    -0.02218     0.431149    0.0211104 
H  1.77902   1.57502    0.624033    0.0352001   0.840607   -0.00291386
H  0.519859  0.448493  -1.89006    -0.429622   -0.440845   -0.00798611
H -0.595262  2.33738   -3.3591     -0.381936   -0.152819    0.0941309 
H -0.422045  4.64121   -4.13468    -0.264831    0.253325   -0.318266  
H  2.99415   5.23023   -1.6362      0.272379    0.266488    0.132382  
H  2.77794   2.84062   -0.811894    0.02981     0.364198   -0.180075  
H  0.512345 -1.33013   -0.924686    0.046129   -0.11095     0.434398  
H  0.110277 -3.43304    0.184735    0.182119   -0.557316   -0.203195  
36
Energy=-232.55714143 Properties=species:S:1:pos:R:3:forces:R:3
C -1.03138    3.29365  -4.61474    1.08812     1.211      0.678886 
N  0.0842793  2.88637  -3.75847    0.366445    3.53923   -2.43634  
C  1.43952    3.14159  -4.19379    0.230853    0.490933   0.466344 
C -0.186561   2.08576  -2.72761   -1.00029    -2.78367    2.27783  
C -0.571125   2.52442  -1.43822    0.768907   -0.0300817 -0.116848 
C -0.922357   1.65405  -0.429192   0.282925   -0.497281  -0.229394 
C -0.970611   0.27597  -0.634152   0.315197    0.175371  -1.28158  
C -1.3183    -0.71968   0.317332   0.115495   -0.581165   0.398491 
C -1.50008   -0.510143  1.62817    0.36422     0.487283   0.273537 
C -1.79634   -1.51698   2.59311    0.302223   -0.326102  -0.959602 
C -2.12755   -2.81364   2.19961   -0.497798   -0.143013   1.63759  
C -2.61134   -3.69678   3.13874    0.0925773  -0.0771039 -0.463739 
C -2.72113   -3.32107   4.47958    0.146513    0.417813  -0.837873 
N -3.35964   -4.22033   5.34592   -0.50629    -0.588827  -0.55552  
O -3.64111   -5.32457   4.89515    0.119239    0.24932    0.582596 
O -3.65976   -3.80972   6.43798   -0.179654   -0.10556    0.946629 
C -2.34818   -2.03684   4.87258   -0.193703   -0.241273   0.174567 
C -1.82304   -1.18565   3.92058   -0.422558    0.567161   2.11664  
C -0.599827  -0.148664 -1.91364    0.523545   -1.34464   -0.895869 
C -0.194439   0.670751 -2.94474   -0.909693    1.81539    2.04203  
H -1.59254    2.44543  -4.89437   -0.601375   -1.02338   -0.780541 
H -0.690365   3.90379  -5.49597   -0.302114   -0.73072    1.0001   
H -1.6608     3.87848  -3.94807   -0.481082    0.526972  -0.318251 
H  1.65982    2.3042   -4.77549    1.25475    -1.45032   -1.37716  
H  1.70092    4.04615  -4.81792   -1.00261    -0.591435   0.936105 
H  2.08326    3.12087  -3.30939    0.0214887   0.216871  -0.0982057
H -0.425056   3.5417   -1.10325   -0.208528    0.244418  -0.564624 
H -1.0571     2.00192   0.563856  -0.329591    0.471415   0.522389 
H -1.34073   -1.75664  -0.0454193 -0.0588287   0.615547  -0.0182579
H -1.38973    0.456755  2.10612   -0.00828949  0.178449  -0.455778 
H -2.09449   -3.09623   1.19855   -0.00575835 -0.369002  -1.26475  
H -3.00011   -4.6552    2.81024    0.238243    0.0352292  0.249507 
H -2.56648   -1.66852   5.87605    0.332366   -0.394731  -0.233695 
H -1.53887   -0.221292  4.34434    0.00728756 -0.012582  -0.729163 
H -0.517047  -1.22701  -2.15767   -0.3816      0.531605   0.481168 
H -0.0254355  0.289377 -3.89878    0.519366   -0.483114  -1.16721  
36
Energy=-231.503277252 Properties=species:S:1:pos:R:3:forces:R:3
C -6.41153   1.58275   0.442908   -0.985501   -1.8329    -0.783342
N -5.94703   0.78887  -0.697921   -2.1339      1.59268   -0.39416 
C -6.8476    0.158679 -1.63846     0.480073    0.116305  -0.128323
C -4.64625   0.497421 -0.705962    3.96092    -1.17935    0.551991
C -3.63169   1.32725  -1.23972    -0.410067   -0.671573  -0.62658 
C -2.29178   1.01864  -1.14785     0.289634   -0.715659   0.315802
C -1.84599  -0.11585  -0.471366   -0.899981    0.149177   1.33615 
C -0.516669 -0.468916  0.00431826  1.86041    -0.319913  -1.62686 
C  0.532268  0.339999  0.205902   -0.122705    2.12468    1.14993 
C  1.97905   0.271534  0.551404   -1.303      -2.3815    -1.35475 
C  2.65486  -0.278977 -0.537676    1.60993    -0.425002   1.20565 
C  3.88494  -0.864521 -0.337666    0.0396608   0.203367  -0.455447
C  4.47701  -0.863166  0.92746    -0.895039    0.206027  -0.449338
N  5.65634  -1.60652   1.08072    -0.00197531 -0.802802  -0.633028
O  6.1099   -2.14887   0.0797619   0.21924     0.260567   0.611824
O  6.08478  -1.7265    2.20024     0.704116   -0.120124   0.605781
C  3.81423  -0.273515  2.00255     0.45808    -0.0417427 -0.216331
C  2.60356   0.347173  1.7667      0.101295    0.160355   1.78818 
C -2.85377  -0.924733  0.0624607  -0.325625   -1.62842    0.299923
C -4.20807  -0.691623 -0.039899    1.15054     2.40585   -1.17936 
H -6.08398   2.58314   0.37575     0.709001    1.08254    0.17491 
H -6.15972   1.10421   1.42917    -0.132713    0.431307  -0.834683
H -7.48526   1.5936    0.270813   -0.285633    0.139693   0.652976
H -7.66282  -0.066225 -1.02775    -1.90086    -0.761901   0.574448
H -7.25776   0.712336 -2.53362     0.916247    0.0659449  0.725575
H -6.40385  -0.783145 -1.97472     0.0167557   0.203255  -0.140765
H -3.84444   2.14185  -1.91763    -0.499618    0.181093   0.345579
H -1.56892   1.57763  -1.68667     0.438042    0.688136  -0.177003
H -0.319114 -1.53968  -0.143421   -0.0106977   0.252757   0.6919  
H  0.460845  1.42078   0.254127   -1.4383      0.479395  -0.291306
H  2.20961  -0.328555 -1.47701    -0.700731   -0.0974018 -1.19931 
H  4.34558  -1.41477  -1.1517      0.156793    0.213943   0.180141
H  4.17899  -0.392677  3.02383     0.1246      0.264366  -0.476809
H  2.191     0.798702  2.67015    -0.540683   -0.105981  -0.512516
H -2.61523  -1.89546   0.542061    0.297748    0.769489  -0.119807
H -4.89524  -1.28858   0.465716   -0.94607    -0.906648   0.388949
36
Energy=-229.910013904 Properties=species:S:1:pos:R:3:forces:R:3
C -0.599327   5.06622  -2.09468   -1.69993    0.447099   -0.260069 
N -1.66323    4.72932  -1.14683   -0.337426   3.72414    -1.99715  
C -2.25546    5.77527  -0.342681  -0.643518  -0.115322   -0.180048 
C -1.88826    3.43991  -0.894222   0.0891482 -3.74039     0.926673 
C -2.75467    2.60573  -1.64009   -0.277895   0.603967    0.984344 
C -2.88856    1.25721  -1.38989    0.345734  -1.42269     0.908788 
C -2.13251    0.615248 -0.410238   4.80944    0.0825185   1.47946  
C -1.47406   -0.721896  0.17762   -4.61681   -1.15793    -2.54453  
C -0.423009  -1.55284   0.186558   1.17323    1.80105    -1.19302  
C -0.336516  -2.95585   0.462123  -1.94668    0.34782     0.324533 
C -1.55329   -3.63602   0.514209   1.01098   -1.44228     0.783158 
C -1.58331   -4.92021   1.01011   -0.255828  -0.00273005  0.0394854
C -0.405808  -5.55769   1.40785   -0.495804   1.5519     -0.104498 
N -0.570088  -6.79677   2.04497    0.541775  -0.572682    1.47939  
O -1.08095   -6.80756   3.15883    0.0306714 -0.0477498  -0.911077 
O -0.0910769 -7.74819   1.48228    0.0155629 -0.750751   -0.14087  
C  0.812082  -4.88645   1.31314   -0.333322  -0.682858    0.0990988
C  0.821396  -3.61708   0.769832   1.62536   -0.390116    0.56529  
C -1.27105    1.44412   0.314847   0.691003   1.71614     1.38817  
C -1.13125    2.80399   0.141154  -1.74697   -0.445885   -2.00771  
H  0.322128   4.70361  -1.73137    1.38795   -0.0448607   0.486293 
H -0.573088   6.16391  -2.33862   -0.0839886 -1.19503     0.352191 
H -0.844988   4.47158  -2.97144    0.221996   0.248839   -0.606745 
H -1.50574    5.98126   0.352741   1.07052    1.03608     1.80915  
H -2.55985    6.76587  -0.792287   0.264004  -1.32331    -0.323182 
H -3.10929    5.34975   0.192967  -0.0198161  0.154617   -0.190885 
H -3.50473    2.99964  -2.31139    0.389071   0.36162    -0.213791 
H -3.65298    0.692138 -1.86071   -0.39528   -0.351287   -0.754675 
H -2.46964   -1.15042   0.358081   0.420336  -1.09383     0.910123 
H  0.583654  -1.25612  -0.0856514  0.0127405  0.948263   -0.178074 
H -2.44517   -3.16141   0.264495  -1.09435    0.606931   -0.357372 
H -2.543     -5.3967    1.18208    0.205955  -0.139993   -0.173709 
H  1.71937   -5.29915   1.75676   -0.325085  -0.0681079  -0.432451 
H  1.82843   -3.20066   0.717029  -0.504425   0.502757   -0.0933184
H -0.690313   1.05422   1.17506   -0.280447   0.0170186  -0.710311 
H -0.399598   3.33829   0.654379   0.752079   0.837039    0.837351 
36
Energy=-230.459377161 Properties=species:S:1:pos:R:3:forces:R:3
C  2.51982    3.84125  -1.17691  -0.305935   2.07766     0.683825 
N  1.40237    4.14841  -0.28174   1.29322    2.23369    -0.525422 
C  1.41868    5.28786   0.610134 -0.330357  -0.41186     0.0347397
C  0.472903   3.20392  -0.136714 -2.34712   -3.44322     0.683156 
C -0.664817   3.05071  -0.964337 -0.0458264  0.712716    1.00441  
C -1.55257    2.00602  -0.824466 -0.203874  -1.00599     0.725136 
C -1.35433    0.997233  0.117068  2.36303   -1.61074    -0.385327 
C -1.75775   -0.454767  0.319037 -3.15702    0.566049   -0.46842  
C -1.8357    -1.54223  -0.459799  2.09614   -0.907986   -0.870283 
C -2.31876   -2.98855  -0.408913 -1.20839    2.66746     1.32264  
C -3.56752   -3.04282  -1.02821  -0.0161507 -1.50037     0.980463 
C -4.46679   -4.01104  -0.641165 -0.254064  -0.235884   -0.2064   
C -4.11911   -4.96205   0.32101   0.89036    1.32311     0.0982826
N -5.13526   -5.79717   0.809932 -0.608258  -1.54988    -0.640305 
O -5.07552   -6.96758   0.451681 -0.0742153  0.468768    0.556412 
O -6.03352   -5.30015   1.44029  -0.233901   0.0560555   0.320009 
C -2.85395   -4.92716   0.904907 -0.565139  -0.53215    -0.39181  
C -1.95481   -3.97531   0.466594  0.900302  -0.642475    1.31423  
C -0.222383   1.14999   0.923454  0.686108  -0.00808776  1.55748  
C  0.67187    2.19657   0.860855 -1.75983    0.600161   -2.18889  
H  2.49236    2.82887  -1.47168   0.109824  -1.12625     0.0728958
H  3.50641    4.14035  -0.727121 -0.831053  -0.374284   -0.432728 
H  2.29356    4.4305   -2.06248   0.709095   0.222951   -0.542135 
H  2.39862    5.62262   0.484524  1.65608    1.08802     0.209349 
H  0.748989   6.18462   0.457093  0.0978454 -1.19931    -0.353067 
H  1.30926    4.933     1.63927  -0.243763   0.172534    0.107287 
H -1.0175     3.836    -1.61805   0.572335   0.114068   -0.179237 
H -2.47144    2.00126  -1.35453  -0.454217  -0.0519623  -0.749353 
H -2.46221   -0.371978  1.15824   0.439365  -0.830555    0.313    
H -1.26592   -1.67312  -1.37289   0.47824    1.37197    -0.510274 
H -3.85927   -2.31611  -1.71366  -0.361179   1.06809    -0.839812 
H -5.48327   -3.96768  -1.01867   0.15593   -0.22261    -0.0227431
H -2.61127   -5.5561    1.7627   -0.0477072 -0.00993362 -0.542055 
H -0.990201  -4.05969   0.969318 -0.106712   0.701494   -0.277303 
H -0.0184997  0.454148  1.76219  -0.307481   0.0322762  -0.766351 
H  1.54376    2.19242   1.43005   1.01432    0.186465    0.908602 
36
Energy=-232.053681725 Properties=species:S:1:pos:R:3:forces:R:3
C  1.54822    0.304513   4.9798    -1.70381    0.622925  1.24035  
N  0.428524   1.10333    4.47477    2.94       1.0417    2.44466  
C -0.324295   1.97691    5.34738    0.373609   0.547724 -0.132312 
C  0.0110181  0.800118   3.24563   -1.61329   -1.52662  -3.30854  
C  0.546228   1.33757    2.05084   -0.519449   0.333928  0.462782 
C  0.136217   0.928042   0.800548  -0.783898  -0.350662 -0.0700674
C -0.803688  -0.0879841  0.634089  -0.72348    0.42643   1.31614  
C -1.48863   -0.506119  -0.556707  -0.0173892 -0.729137 -1.4032   
C -1.7768     0.224797  -1.64205    0.367916   2.22133  -0.195334 
C -2.30269   -0.0731081 -2.95361   -0.722569  -1.94321   1.49793  
C -3.12414   -1.20054   -2.95515    0.182019  -0.126164 -2.13074  
C -3.46354   -1.78165   -4.15643   -0.369398  -0.225035  0.068645 
C -3.03729   -1.22271   -5.36349    0.44433    0.35646   0.928924 
N -3.28131   -1.94744   -6.53924   -0.932616  -0.848391  0.0143027
O -4.36564   -2.51331   -6.61532    0.490946   0.224185 -0.234666 
O -2.38604   -2.03331   -7.34072    0.30104    0.103147 -0.701293 
C -2.25166   -0.0714016 -5.3553    -0.111516  -0.422143 -0.170258 
C -1.96364    0.51803   -4.14031    0.899966   1.0142   -1.20367  
C -1.31961   -0.621312   1.81911   -1.11061   -1.00579   0.656238 
C -0.983056  -0.21875    3.09333    1.9677     1.34822  -1.69333  
H  2.38063    0.3542     4.33391    0.774744  -0.281374 -0.944296 
H  1.24099   -0.750792   5.2187     0.360639   0.735271 -0.208391 
H  1.81845    0.851589   5.87998    0.276724  -0.475007  0.384716 
H -1.11738    1.37427    5.65717   -1.95368   -0.630633  1.09096  
H  0.130877   2.41759    6.28263    0.268659  -0.641243 -1.33201  
H -0.730995   2.7862     4.73366    0.140683   0.114513  0.145759 
H  1.15594    2.23002    2.03745    0.347027  -0.199177  0.506082 
H  0.44235    1.45304   -0.0689149  0.510896   0.291446 -0.54603  
H -1.74804   -1.57376   -0.572265   0.153333   0.345375 -0.0230791
H -1.66413    1.30198   -1.69199    0.853579   0.324898  0.966187 
H -3.4134    -1.6557    -2.06508   -0.345026  -0.532207  1.17056  
H -3.98246   -2.73471   -4.15314   -0.142116   0.242176 -0.208535 
H -1.77965    0.295652  -6.26785   -0.509465  -0.037696  0.231167 
H -1.37003    1.42618   -4.25522   -0.0155646 -0.210308  0.698164 
H -2.13658   -1.37065    1.80198    0.596007   0.316201 -0.424984 
H -1.33849   -0.728528   3.92879   -0.675934  -0.425332  1.10718  
36
Energy=-229.009773256 Properties=species:S:1:pos:R:3:forces:R:3
C -6.09572  -0.951665    -2.85213     1.36566    0.170227    1.00877  
N -5.64905   0.111871    -1.94852    -2.58528    0.272548   -1.29585  
C -6.21971   1.44155     -2.01395    -0.18571   -0.00647662 -1.00047  
C -4.53771  -0.097705    -1.24283     3.7332    -0.846464    1.34689  
C -4.48045  -0.771589     0.00032974 -0.127793   0.730848   -0.430473 
C -3.29444  -1.03681      0.650018    1.78087    0.343674    0.228972 
C -2.06217  -0.699792     0.0920277   1.78565    3.74911    -2.60943  
C -0.525049 -0.375282     0.295109   -1.54222   -3.70657     2.84963  
C  0.434426  0.550712     0.426223   -1.34531    0.619441    2.55531  
C  1.51342   0.312642     1.5212     -0.801578   0.312601   -3.18068  
C  2.11464   1.22297      2.39052     0.135764  -0.878645   -1.03197  
C  3.44844   1.07549      2.69902     0.277056  -0.269806    0.318564 
C  4.18167  -0.000342541  2.19298    -1.38108    0.363038   -0.722452 
N  5.57072   0.00190214   2.3903      1.0628    -0.184326    1.45417  
O  5.96086  -0.534979     3.42051     0.0188172  0.185479   -0.726851 
O  6.26008   0.604247     1.60721     0.29584   -0.0387717  -0.309112 
C  3.56297  -0.929812     1.35867     0.472357  -0.0959534   0.447281 
C  2.21399  -0.785493     1.10171     1.72801   -1.80145    -0.293547 
C -2.12673  -0.0441438   -1.1412     -0.623089   1.1787     -2.02397  
C -3.28283   0.289148    -1.813      -1.00079   -1.75521     1.83986  
H -6.77561  -0.548271    -3.5504     -1.00456    0.210335   -0.513494 
H -6.49315  -1.86571     -2.33089     0.312611   0.931712   -0.348088 
H -5.18189  -1.17335     -3.3984      0.0254359 -0.90987    -0.407681 
H -6.75605   1.47057     -1.11974    -1.33066    0.906378    1.62144  
H -5.62134   2.39844     -2.0628      0.217294  -1.4123     -0.256965 
H -6.93628   1.42686     -2.84058     0.140507   0.340667    0.0366745
H -5.35705  -0.942613     0.609193   -0.278239  -0.224744   -0.486375 
H -3.29227  -1.40421      1.64517    -0.195896  -0.473028    0.681931 
H -0.274913 -1.41436      0.550334    1.12731    0.228171    0.848398 
H  0.329008  1.57968      0.10123    -0.230539  -0.00204472  0.247693 
H  1.5959    2.05451      2.74056    -0.7424     1.20758     0.337813 
H  3.94979   1.85824      3.25898    -0.0694117 -0.282295    0.114585 
H  4.14364  -1.68655      0.829082   -0.144926   0.132259    0.458663 
H  1.83006  -1.58314      0.464003   -0.314753   0.635286    0.0412204
H -1.212     0.347304    -1.63036    -0.503994  -0.474007    0.342527 
H -3.24894   0.691945    -2.77258    -0.0709542  0.843917   -1.14298  
36
Energy=-231.370791635 Properties=species:S:1:pos:R:3:forces:R:3
C -6.68281   -1.08124    0.000310461  0.930869   -1.38958   -0.90169  
N -5.85231   -0.788919  -1.17163     -1.99608    -0.0431382  0.154609 
C -6.31698   -0.995961  -2.5277      -0.753547   -0.868772   0.51653  
C -4.55809   -0.574114  -0.935262     3.96227    -0.183973   0.929455 
C -3.99578    0.671568  -0.567939    -0.105011   -0.154922  -0.725233 
C -2.66301    0.823162  -0.252038     0.238738   -0.589536  -0.250928 
C -1.78856   -0.262199  -0.224606    -1.11099    -0.652372  -0.719109 
C -0.406382  -0.239753   0.102328     2.07252     0.284907   0.279509 
C  0.32382    0.865197   0.30515      0.121976    2.17059    2.02513  
C  1.64851    1.2953     0.935635    -0.851895   -2.57617   -2.24625  
C  2.56547    1.50498   -0.0944586    1.32823    -0.134914   1.34512  
C  3.90682    1.31607    0.152635    -0.0161875   0.338372  -0.33123  
C  4.35384    0.970521   1.43008     -0.98785    -0.519483  -0.515784 
N  5.70135    0.596189   1.54984      0.488848    0.897307   1.1984   
O  6.18463    0.686492   2.67236      0.0691517  -0.459299  -0.36086  
O  6.30911    0.340908   0.541512     0.5476     -0.430746  -0.342389 
C  3.43489    0.804105   2.46479      0.552537    0.376662  -0.0933942
C  2.10065    1.04418    2.20259     -0.0503492  -0.630859   1.75658  
C -2.35409   -1.49107   -0.578094     0.424361   -1.51653   -0.581836 
C -3.66583   -1.69356   -0.94862      0.176069    2.76374    0.862974 
H -7.47231   -0.386476   0.0812493   -0.75999     1.07986    0.422196 
H -6.09443   -1.18926    0.952817    -0.510203    0.212038  -1.1543   
H -7.12861   -2.02691   -0.299056    -0.359087   -0.534551   0.775692 
H -6.23075   -0.0333485 -2.92022     -0.0655697   1.6029    -1.41408  
H -5.83562   -1.69353   -3.27455      0.00645071  0.136057   1.35705  
H -7.38113   -1.23762   -2.44899      0.129999   -0.141856  -0.25041  
H -4.51966    1.60748   -0.702159    -0.561148   -0.254995   0.241002 
H -2.24156    1.78902   -0.130337     0.033388    0.714227   0.314151 
H  0.118349  -1.20479    0.0749142   -0.31544     0.319856   0.364767 
H -0.0740549  1.87182    0.24262     -1.29358    -0.0560155 -0.542956 
H  2.24703    1.71855   -1.06196     -0.51169     0.19688   -1.30131  
H  4.60459    1.34092   -0.678091     0.0404804   0.139222   0.260576 
H  3.73784    0.387086   3.42635      0.047988    0.445593  -0.309999 
H  1.47817    0.91309    3.08896     -0.41811    -0.0800105 -0.643194 
H -1.72972   -2.40206   -0.675504    -0.045189    0.714142   0.390584 
H -4.03712   -2.65356   -1.10593     -0.459574   -1.17463   -0.50937  
36
Energy=-230.726624944 Properties=species:S:1:pos:R:3:forces:R:3
C -6.14722  -2.90496   0.286291  1.18965    1.07883   -0.071922 
N -5.34818  -2.17319   1.27308  -1.45787   -1.30331    0.819628 
C -5.88794  -1.78167   2.55897  -1.01127    0.350405  -0.267199 
C -4.18729  -1.6596    0.866183  2.97836    1.91195   -1.92961  
C -2.95999  -2.3628    0.820591 -0.422508   0.293445   0.413788 
C -1.80398  -1.81151   0.311894  0.363855   1.12882   -0.0772057
C -1.7844   -0.532351 -0.242003 -1.25046    1.68649    1.59343  
C -0.708839  0.422651 -0.546123  0.54069   -1.18309   -1.16808  
C  0.382095  0.804936  0.13135   2.16592   -2.37143   -0.764447 
C  1.71191   0.993423 -0.66327  -2.69646    1.29328    2.04277  
C  3.01899   0.731671 -0.252279 -0.607742   0.944118  -0.452171 
C  4.02721   1.58689  -0.637056  0.020807  -0.33463   -0.103011 
C  3.75885   2.67423  -1.47179  -0.573462  -0.331331   1.00411  
N  4.79211   3.608    -1.64703  -0.026022   0.106517  -1.55733  
O  4.71123   4.31579  -2.64416   0.134712   0.209106   0.5117   
O  5.72982   3.56186  -0.892167  0.601395   0.384806   0.429834 
C  2.45696   2.90497  -1.91293   0.338681   0.0217809 -0.453541 
C  1.47243   2.00709  -1.55085   0.243862   1.95403   -1.87476  
C -3.00321   0.151662 -0.203068 -1.10294    1.27036   -0.142625 
C -4.17667  -0.330112  0.335308  1.70925   -2.27113   -0.0775715
H -7.05526  -3.20957   0.728134 -0.771943  -0.716293   0.506987 
H -5.60093  -3.74831  -0.219138 -0.406965   0.834678   0.689738 
H -6.39281  -2.11379  -0.418252 -0.271375  -0.317217  -0.983842 
H -5.58727  -2.58965   3.14624   0.200013  -1.25028    1.95569  
H -5.5959   -0.84689   3.12198   0.0554405 -0.622566  -1.48522  
H -6.97748  -1.81543   2.46537  -0.0170636  0.306166   0.243669 
H -2.80122  -3.28921   1.3544   -0.556364  -0.237884  -0.224314 
H -0.871566 -2.30337   0.430161  0.572467  -0.572471  -0.0319217
H -0.799474  0.738102 -1.59477   0.353701  -0.254029   0.177785 
H  0.520495  0.642536  1.19436  -0.0996321 -0.30854   -0.139486 
H  3.22962  -0.046907  0.405382  0.192276  -1.03884    1.01041  
H  5.0152    1.46547  -0.204929 -0.0815936 -0.0176545 -0.314414 
H  2.19329   3.8262   -2.43456   0.314539  -0.400353  -0.0296599
H  0.50206   2.26881  -1.97535   0.0800294 -0.359668   0.59714  
H -3.07866   1.20689  -0.534802  0.421757  -0.669376  -0.0567332
H -5.06774   0.200408  0.241832 -1.12374    0.785313   0.208378 
36
Energy=-231.508477054 Properties=species:S:1:pos:R:3:forces:R:3
C -6.49516   1.35031   0.702312   -0.187948   0.535455  -1.68995   
N -6.01979   0.494018 -0.386076   -4.19447    1.04498    0.456777  
C -6.98643  -0.293601 -1.12024    -0.501723   0.591029   0.19022   
C -4.70957   0.26347  -0.470936    3.65973   -1.12289    0.715279  
C -3.78496   1.07971  -1.16497    -0.533859  -0.670474  -0.493829  
C -2.42723   0.844208 -1.15224     0.312276  -0.664156   0.373078  
C -1.87054  -0.192834 -0.405194   -0.771099   0.232306   1.42029   
C -0.491982 -0.433678 -0.00339896  1.73227   -0.395085  -1.75092   
C  0.523489  0.439372  0.0396287  -0.179756   2.25074    0.920825  
C  1.99305   0.469943  0.268982   -1.22794   -2.56851   -0.99745   
C  2.6101   -0.168408 -0.806957    1.70849   -0.21734    1.12098   
C  3.88204  -0.671511 -0.648793   -0.0142005  0.0804196 -0.429031  
C  4.5707   -0.501128  0.554452   -1.05849   -0.0329203 -0.519901  
N  5.79605  -1.17284   0.67475    -0.0643107 -1.06683    0.0753837 
O  5.97473  -2.15998  -0.0291024   0.230707   0.597948   0.250917  
O  6.54349  -0.776697  1.53246     0.838926   0.103236   0.409201  
C  3.9634    0.175089  1.61119     0.592794  -0.0191429 -0.313058  
C  2.70607   0.709926  1.41209     0.19147    0.364394   1.71668   
C -2.78953  -0.987945  0.28629    -0.231037  -1.63357    0.458564  
C -4.1583   -0.8292    0.271791    0.993199   2.23291   -1.5271    
H -6.22631   0.923107  1.62847    -0.0990688 -0.571725   1.36428   
H -7.5951    1.57218   0.624592    1.21472   -0.32086    0.00556791
H -5.9002    2.25377   0.590801   -0.280671   0.574837   0.22822   
H -6.40248  -1.04162  -1.55337     0.680493  -1.49333   -1.02189   
H -7.86328  -0.811124 -0.630974    0.977694   0.872346   0.217441  
H -7.35649   0.355326 -1.9196     -0.485551  -0.14202   -0.121051  
H -4.09246   1.80948  -1.90069    -0.481028   0.200895   0.375175  
H -1.77881   1.37739  -1.80075     0.370656   0.680118  -0.283675  
H -0.248017 -1.50314  -0.06755     0.0307998  0.315728   0.664091  
H  0.39718   1.51524  -0.00589554 -1.49014    0.38035   -0.211433  
H  2.09577  -0.343384 -1.69461    -0.7784    -0.248045  -1.12494   
H  4.30647  -1.28841  -1.43422     0.173014   0.237476   0.134456  
H  4.41319   0.188144  2.60507     0.0694413  0.208579  -0.505816  
H  2.34186   1.24106   2.29275    -0.574651  -0.200948  -0.444242  
H -2.46303  -1.89209   0.838698    0.244725   0.773855  -0.211683  
H -4.77167  -1.40189   0.888236   -0.867071  -0.909757   0.548543  
36
Energy=-231.185704864 Properties=species:S:1:pos:R:3:forces:R:3
C -6.2804   -1.97319    -0.676745    0.992453    0.894371  -1.26144  
N -5.14786  -2.39447    -1.50445    -2.86887    -0.695805  -1.54806  
C -5.24541  -3.55598    -2.36196     0.481665    0.220942   0.0199287
C -3.96472  -1.81521    -1.30035     3.50217     1.63535    1.3278   
C -3.53842  -0.606402   -1.90025     0.205327   -0.894889  -0.51815  
C -2.33798  -0.00427189 -1.59134     0.663546   -0.313378   0.568113 
C -1.48435  -0.527171   -0.621113   -0.971907   -0.029993   1.28074  
C -0.372619  0.0642589   0.14125     1.79678     0.57783   -1.45837  
C -0.133666  1.34357     0.459856   -0.807242    1.7122     2.4858   
C  0.884589  2.12814     1.3405     -0.452877   -2.38933   -2.83714  
C  1.46019   3.16287     0.603017    1.0761     -0.327394   1.10002  
C  2.7697    3.51215     0.846194   -0.175052    0.323643  -0.0755128
C  3.50063   2.87782     1.85339    -0.993342   -0.169997  -0.837403 
N  4.86496   3.19657     1.92064     0.890072   -0.730448  -0.586118 
O  5.48654   3.27897     0.867736   -0.329897    0.316985   0.60121  
O  5.34078   3.26806     3.02506     0.598234    0.232417   0.598769 
C  2.90507   1.87359     2.61471     0.431329    0.668741   0.247528 
C  1.57739   1.57381     2.38233     0.738149   -1.23956    1.30773  
C -1.91767  -1.71553    -0.0253461   0.6522     -1.45548    0.600957 
C -3.08267  -2.38638    -0.328126   -0.240445    2.40579   -1.62025  
H -6.58903  -2.78885    -0.0834355  -0.813472   -0.996602   0.566269 
H -7.12307  -1.51419    -1.26356     0.68263    -0.426904   0.492691 
H -5.8278   -1.25011    -0.00224526 -0.408319    0.35713    0.0425512
H -6.14043  -3.97447    -2.02738    -1.55019    -1.254      0.177523 
H -5.3285   -3.47156    -3.48537     0.353396    0.649817   0.961845 
H -4.43344  -4.24668    -2.11568     0.115228   -0.0106517 -0.266955 
H -4.0234   -0.187333   -2.77063    -0.5762     -0.12447    0.250849 
H -1.97863   0.813056   -2.16419    -0.0247045   0.788498  -0.274775 
H  0.483931 -0.622408    0.094399   -0.237917    0.120631   0.825479 
H -0.885434  2.1242      0.428572   -0.905151   -0.447533  -0.887601 
H  0.945464  3.61515    -0.18029    -0.723682    0.496117  -1.12601  
H  3.25973   4.21625     0.181564    0.00213076  0.0235279  0.297153 
H  3.49388   1.25963     3.29782    -0.192433    0.505817  -0.0451477
H  1.20856   0.796764    3.05351    -0.416196    0.0418906 -0.65138  
H -1.2753   -2.26336     0.693317   -0.199252    0.76855   -0.257758 
H -3.38437  -3.215       0.22556    -0.294268   -1.23382    0.499115 
36
Energy=-232.872256874 Properties=species:S:1:pos:R:3:forces:R:3
C  1.41656    4.96067  -1.74232    0.961782   0.80706   -0.912392   
N  0.617757   4.53257  -0.648005   1.22169    1.29655    0.250725   
C  0.281765   5.40716   0.421823  -0.291414   0.779919   0.679438   
C  0.0458677  3.28574  -0.662916  -1.35518   -1.67439    0.295793   
C  0.721391   2.17835  -0.0968109 -0.0345096  1.65252   -0.000229481
C  0.11669    0.977446  0.0246642 -0.710544  -1.54581    0.570129   
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C -1.42295   -1.57088   0.384025  -0.531013   0.527947  -0.279502   
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C -3.95534   -4.30187   0.464514  -1.11277   -1.03418    0.172118   
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O -4.84247   -6.83686   0.718651  -1.09128    0.161703  -0.39937    
O -3.17243   -7.47577   1.85397    0.339209   0.706954   0.0706035  
C -1.83345   -5.13722   1.26886   -0.283993  -1.52136    0.553776   
C -1.33272   -3.90897   1.06677    1.67668    1.23137    0.116475   
C -1.89805    1.86168  -0.936557   0.549999  -0.236514  -0.351055   
C -1.29513    3.07822  -1.11617    1.42495    0.706447  -0.426714   
H  0.899831   4.71398  -2.66425   -0.0782186  0.0263613 -0.467663   
H  2.34064    4.39807  -1.71975    0.668045  -0.325348  -0.272907   
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H  0.943628   6.31103   0.557938  -0.355847  -1.2242    -0.333646   
H -0.706033   5.762     0.190918  -0.941767   0.853944   0.272397   
H  0.181006   4.86697   1.37893    0.410921   0.108621  -0.228039   
H  1.68911    2.30672   0.36465    0.183497   0.185301  -0.359941   
H  0.676405   0.14868   0.475422  -0.28657    0.349546  -0.245665   
H -2.85778   -0.486148 -0.741859  -0.755664  -0.149215  -0.108143   
H -0.435876  -1.55741   0.826134  -0.030032   0.248179  -0.0567726  
H -4.02501   -2.29665  -0.207676   0.11862   -0.0610024  0.347281   
H -5.01396   -4.53825   0.254228   0.689121   0.249601   0.0725028  
H -1.23135   -5.95692   1.66642   -0.258423   0.258489  -0.173644   
H -0.27664   -3.74234   1.29311   -0.27636    0.0616075 -0.0989713  
H -2.83477    1.64898  -1.39282   -0.76271    0.132667  -0.0319369  
H -1.74789    3.85522  -1.75166    0.0514317 -0.321607   0.714236   
36
Energy=-231.725195052 Properties=species:S:1:pos:R:3:forces:R:3
C -6.54966   1.99583   -0.141962  -0.816552   1.31784   -0.0400217
N -6.04161   0.705992   0.169865  -2.01833    0.483817   0.242587 
C -6.91499  -0.405287   0.329405  -0.53185   -0.715101  -0.047782 
C -4.68786   0.485105   0.190245   2.04696   -0.912247  -0.0974438
C -3.95156   0.644566   1.38839   -1.72718   -0.318371  -0.757046 
C -2.64942   0.295646   1.46103    2.47003   -0.911503   0.188333 
C -1.98388  -0.300597   0.3744    -0.613621   1.20479   -1.0134   
C -0.587146 -0.656288   0.122939   2.2156     1.29039    0.93784  
C  0.44798   0.158063  -0.238397  -0.770117   1.52379   -0.682767 
C  1.91333   0.0674185 -0.351901  -1.16487   -2.34848    0.716383 
C  2.89619   0.90398   -0.871566  -1.2404     0.867384   0.199009 
C  4.20262   0.533989  -0.776644   1.67083   -0.320729  -0.30757  
C  4.54904  -0.690708  -0.206015   0.486165   0.0558965  0.233913 
N  5.93067  -1.09539   -0.145002   0.7614     0.386293   0.733479 
O  6.56377  -1.00083   -1.16329    0.199498   0.119998  -1.07484  
O  6.44961  -1.43413    0.906831  -1.03825   -0.0774848 -0.0963852
C  3.58643  -1.52731    0.327243   1.55016   -0.874      0.32781  
C  2.30686  -1.13558    0.230262  -1.05538   -0.74822    0.440056 
C -2.6865   -0.432616  -0.826601  -0.343205   0.64165    0.30927  
C -3.99445  -0.0437179 -0.943908  -1.27351    1.14431    0.484602 
H -6.37803   2.17851   -1.19789   -0.110515   0.413019  -0.564531 
H -5.98017   2.72636    0.417459   0.304937   0.464372   0.157335 
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H -7.06375  -0.63765    1.398     -0.3804     0.13247   -0.0477451
H -4.45098   0.92932    2.30239   -0.146342   0.350859  -0.175477 
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H -0.43081  -1.67399    0.373418   0.479141  -0.922133   0.108989 
H  0.265953  1.17051   -0.572716  -1.15383    0.374925   0.259911 
H  2.65104   1.89594   -1.24066   -0.0854795 -0.247286  -0.140804 
H  5.02952   1.15149   -1.17122   -0.673771  -0.278581   0.237834 
H  3.87504  -2.47797    0.780501  -0.0428775  0.353011  -0.122107 
H  1.53704  -1.7924     0.642893   0.339336   0.283322  -0.171058 
H -2.11901  -0.690733  -1.68811    0.110359  -0.46823   -0.573488 
H -4.48422   0.0346933 -1.92705    0.168025  -0.455792   0.607748 
36
Energy=-232.394421882 Properties=species:S:1:pos:R:3:forces:R:3
C -6.97764   0.102173  -1.10795    -0.957778   0.116081  -1.03186  
N -6.06802   0.39823   -0.0570277  -1.59931    0.734593  -0.436368 
C -6.52746   0.900649   1.19184    -0.361132   0.167364   0.766866 
C -4.73837   0.0883784 -0.190775    2.13527   -0.437948   0.442637 
C -3.83309   1.02789   -0.739328   -1.59176   -0.21005    0.609379 
C -2.50322   0.7956    -0.747493    1.93743   -0.0159336  0.28031  
C -1.95187  -0.355351  -0.155432   -0.594597   0.671591   0.0591384
C -0.539792 -0.619124  -0.0613065   1.76461    1.6083    -0.34352  
C  0.444047  0.325689   0.00656109 -0.779957   1.02631   -1.19386  
C  1.91302   0.318054  -0.0470308  -0.771446  -2.03496    0.601971 
C  2.84044   1.01138   -0.818463   -1.11461    0.918279   0.0593947
C  4.16614   0.744253  -0.664096    1.50768   -0.0887054 -0.191547 
C  4.58738  -0.245255   0.224128    0.657304  -0.0963061 -0.25103  
N  5.99295  -0.54425    0.327207    0.157266  -0.360376   0.808992 
O  6.76752   0.258258  -0.123005    0.435533   0.787483  -0.69944  
O  6.37136  -1.54158    0.920948   -0.789033   0.0211436 -0.161843 
C  3.68044  -0.933756   1.00791     1.60743   -0.775932   0.426294 
C  2.38036  -0.645235   0.844398   -1.2548    -0.604764   0.657342 
C -2.83427  -1.30938    0.359045    0.0474318  0.0969944 -0.806285 
C -4.19092  -1.12279    0.33852    -1.23718    0.605358  -0.921618 
H -7.46022  -0.83976   -0.86774    -0.523795  -0.452984  -0.160719 
H -6.40782  -0.0398764 -2.01684     0.21776   -0.144187  -0.292874 
H -7.81719   0.818688  -1.42626     1.22425   -0.307201   1.05967  
H -7.58618   0.653537   1.49454     0.979991   0.155947  -0.74726  
H -5.87219   0.464517   1.92354     0.201664  -0.235211   0.825175 
H -6.36012   1.98921    1.26284    -0.407027   0.0136329 -0.0369516
H -4.1783    2.00387   -1.04624    -0.311037  -0.166791  -0.290683 
H -1.8382    1.55474   -1.17733    -0.171307  -0.409761   0.187071 
H -0.313571 -1.64842   -0.172105    0.543428  -0.775374   0.166197 
H  0.199845  1.37903    0.0348048  -0.950442   0.175343  -0.0190013
H  2.53637   1.84145   -1.45       -0.0859863 -0.32287   -0.0860902
H  4.95174   1.25742   -1.2474     -0.628642  -0.248634   0.348586 
H  4.02728  -1.69797    1.70659    -0.0411741  0.298275  -0.245412 
H  1.65416  -1.18817    1.45444     0.169531   0.225474  -0.23708  
H -2.42167  -2.2557     0.614216    0.147037  -0.535633   0.558347 
H -4.88724  -1.9464     0.560742    0.437407   0.601452   0.296064 
36
Energy=-232.176360301 Properties=species:S:1:pos:R:3:forces:R:3
C -6.55917   2.3542    0.227396   -0.893393   0.573004     0.605352  
N -5.70828   1.75335  -0.740453    0.381331   0.05406      0.723216  
C -6.05364   1.55494  -2.10767    -0.831453  -0.112722    -0.783551  
C -4.41286   1.46745  -0.391176    2.41629   -0.426223     0.0101505 
C -4.08191   0.215125  0.179151   -1.19383    0.852942    -0.806008  
C -2.79686  -0.136795  0.39682     1.71733   -0.745137     0.00101768
C -1.72904   0.692936  0.00884058 -0.866088  -0.249229     0.230446  
C -0.341513  0.345741  0.162574    0.729771  -2.3377       0.640221  
C  0.140796 -0.926511  0.280774   -1.18079    0.763832    -1.06104   
C  1.48986  -1.47899   0.339217    0.658423   1.18347      0.58194   
C  2.30977  -1.84027  -0.725271   -0.909212   0.676241    -0.472206  
C  3.6046   -2.1816   -0.481238    1.60794   -0.711796     0.011171  
C  4.09134  -2.21305   0.825516    0.278501  -0.362964    -0.51117   
N  5.45543  -2.62437   1.04033     0.576594  -0.456281     1.08809   
O  6.33295  -1.95937   0.55614     0.218744   0.580311    -0.81545   
O  5.69463  -3.57441   1.76874    -0.813792   0.202963    -0.236759  
C  3.29436  -1.844     1.89299     1.72913   -0.860281     0.674156  
C  2.02486  -1.50206   1.62538    -1.77708    0.569782     0.614293  
C -2.03932   1.94758  -0.523242   -0.0991114 -0.185966     0.758499  
C -3.33443   2.35121  -0.711707   -1.48125   -0.107836     0.670261  
H -7.53871   2.46257  -0.227114   -0.253165   0.030584     0.0481743 
H -6.16961   3.34611   0.415317   -0.0289676  0.781805     0.330083  
H -6.74097   1.93285   1.28048     0.679059  -0.402558    -1.56158   
H -5.22722   1.50229  -2.87437    -0.545534   0.402125     1.23847   
H -6.53377   0.593756 -2.08379    -0.453645  -0.988077    -0.85547   
H -6.83268   2.26157  -2.44203     0.486317   0.107288     0.00907171
H -4.8447   -0.533452  0.333046   -0.263395   0.273246     0.259207  
H -2.58669  -1.12015   0.835173    0.0184682  0.45335     -0.157939  
H  0.286119  1.19053   0.286303    0.827082   0.421446    -0.263048  
H -0.524829 -1.77791   0.235971   -0.652806   0.162674    -0.152352  
H  1.97232  -1.73895  -1.75298    -0.119526  -0.167374     0.237062  
H  4.30559  -2.48027  -1.28135    -0.580641   0.27754      0.397265  
H  3.69379  -1.86344   2.90915    -0.122447   0.0244243   -0.36615   
H  1.38404  -1.21466   2.46267     0.0928197 -0.000719349 -0.326241  
H -1.23718   2.63903  -0.619811    0.453616   0.442784    -0.465076  
H -3.58138   3.39904  -0.943342    0.194698  -0.71901     -0.294119  
36
Energy=-232.426360256 Properties=species:S:1:pos:R:3:forces:R:3
C -7.01598    0.215962    0.413269  -1.40258     0.24122    -0.403725 
N -5.91115    0.0981063   1.2989    -0.516082   -0.136742    0.924186 
C -6.04204    0.00618464  2.71262   -0.55067    -0.065852    0.679125 
C -4.64546   -0.0651173   0.79566    2.22957    -0.505673   -0.522186 
C -3.82129    1.05785     0.545064  -1.34211    -0.504952    0.82895  
C -2.52826    0.910461    0.186002   1.8062     -0.00361636 -0.130066 
C -1.92436   -0.357791    0.108114  -0.503212    0.481119   -0.266645 
C -0.553328  -0.579444   -0.262974   1.40324     1.86359    -0.560265 
C  0.365087   0.417501   -0.429805  -0.409951    0.906301    1.06083  
C  1.8064     0.495011   -0.690804  -0.688746   -2.01046    -0.516131 
C  2.82737    1.1444     -0.0039119 -0.989581    0.12695     0.81277  
C  4.11961    0.926466   -0.371698   1.5183      0.225966   -0.266564 
C  4.41458    0.0974151  -1.45391    0.671201    0.274415   -0.104578 
N  5.7888    -0.070633   -1.85256    0.082925   -0.77997    -0.517191 
O  6.63987    0.150801   -1.03199    0.501314    0.526724    0.879527 
O  6.0608    -0.498306   -2.96319   -0.77742     0.207141    0.102226 
C  3.41342   -0.565984   -2.13836    1.50602    -0.297708   -1.0387   
C  2.14867   -0.3424     -1.75032   -1.43363    -0.592343   -0.46882  
C -2.73318   -1.47817     0.318057  -0.100584    0.426936   -0.537243 
C -4.05987   -1.36078     0.637187  -1.35885     0.905825   -0.353347 
H -6.86867   -0.464966   -0.418873  -0.0654772  -0.225035   -0.298314 
H -7.01866    1.22405     0.0199224 -0.181081    0.588869   -0.479058 
H -8.09885    0.0614332   0.764082   1.781      -0.135171    0.324374 
H -6.0329     0.982572    3.27845    0.257802   -0.587293   -0.550769 
H -7.01205   -0.436316    2.8477    -0.722721   -0.145083    0.603826 
H -5.33194   -0.702205    3.17302    0.0630657   0.465129   -0.27339  
H -4.17638    2.05462     0.760138  -0.364005   -0.0464521  -0.254285 
H -1.92496    1.80915     0.0079207 -0.232081   -0.446618    0.0426723
H -0.318066  -1.59109    -0.473022   0.523388   -0.720156    0.111398 
H  0.0886151  1.45425    -0.293163  -0.828319    0.0846358   0.448758 
H  2.621      1.72371     0.891706  -0.100824    0.0504565  -0.271898 
H  4.97489    1.4129      0.130938  -0.659624   -0.300378   -0.216255 
H  3.66175   -1.22031    -2.97662   -0.00811598  0.22311     0.316272 
H  1.34879   -0.856842   -2.28868    0.173492    0.190114    0.253107 
H -2.32053   -2.42295     0.0573581  0.214731   -0.715283    0.221979 
H -4.73599   -2.22953     0.610226   0.503433    0.430283    0.419427 
36
Energy=-232.516817674 Properties=species:S:1:pos:R:3:forces:R:3
C -6.41772   2.15648   -1.62384   -0.463052   0.567656  -0.930187 
N -5.75475   1.73297   -0.439785  -1.15719    0.993673  -0.781394 
C -6.37607   1.80903    0.837396  -0.377304   0.142117   0.676956 
C -4.52096   1.14082   -0.534617   1.98157   -1.16751    0.57815  
C -3.34291   1.92435   -0.497293  -1.68811    0.010911   0.319325 
C -2.12214   1.35015   -0.446197   1.74072   -0.668438   0.456174 
C -1.96645  -0.0455085 -0.361934  -0.408666   0.813179  -0.0712939
C -0.696194 -0.709744  -0.235205   1.75908    1.20671    0.604621 
C  0.433921 -0.159373   0.29879   -1.51476   -0.364742   0.0224136
C  1.73025  -0.766668   0.533585  -0.0195986 -0.44745   -0.63076  
C  1.92293  -2.00688    1.13413   -0.978236  -0.185848  -0.434763 
C  3.17902  -2.52741    1.19675    1.51539   -0.798794   0.513993 
C  4.2668   -1.8056     0.705579  -0.171532  -0.622264   0.438662 
N  5.58013  -2.38661    0.825322   1.33657    0.478168   0.513157 
O  6.01706  -3.00786   -0.10732   -0.299116  -0.459685  -0.743697 
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C  4.09136  -0.57848    0.093792   1.93819   -0.475793   0.168316 
C  2.84251  -0.0915082  0.0355591 -1.46575    1.56365   -0.387693 
C -3.11782  -0.834663  -0.433195   0.280459   0.400359  -0.66498  
C -4.36671  -0.281493  -0.533229  -0.854984   1.275     -0.703275 
H -7.48313   2.04232   -1.45151   -0.313789   0.0819238 -0.119975 
H -6.13566   1.47629   -2.41678    0.0102001 -0.291738  -0.407906 
H -6.2806    3.19375   -2.09802    0.292231  -0.724566   1.16053  
H -7.50322   1.8585     0.863188   1.17077    0.0946984 -0.467793 
H -6.08063   0.90844    1.34399   -0.0730745 -0.624547   0.618139 
H -5.94946   2.63291    1.43509   -0.374833   0.175565  -0.0418854
H -3.40343   2.99607   -0.380486  -0.267925   0.055184  -0.36408  
H -1.23659   1.99666   -0.412175  -0.301768  -0.374874  -0.0558556
H -0.680844 -1.6571    -0.709734   0.283712  -0.918338   0.0441268
H  0.423517  0.843028   0.705037  -0.38446    0.18205   -0.149465 
H  1.07935  -2.61764    1.44344    0.0890322  0.312762   0.0956145
H  3.39903  -3.50499    1.66226   -0.339581   0.603052  -0.292181 
H  4.95217  -0.0308171 -0.295519  -0.322613  -0.202697   0.096614 
H  2.69318   0.880872  -0.440335  -0.084031  -0.279019   0.126866 
H -2.97524  -1.87894   -0.574712  -0.0948455 -0.727488   0.273114 
H -5.24728  -0.893262  -0.784069   0.462606   0.281716   0.579275 
36
Energy=-231.731236769 Properties=species:S:1:pos:R:3:forces:R:3
C -3.77746    0.498214   5.09249  -1.13372    0.185974   0.816694  
N -2.40901    0.349924   4.73984   0.622953   0.461891   1.10688   
C -1.38252    0.0117034  5.66622   0.133989  -0.162856   0.857752  
C -2.0287     0.392229   3.42248   0.905271  -0.265439  -2.28158   
C -1.65308    1.61748    2.82183  -0.196131  -1.01129    1.58558   
C -1.14202    1.65666    1.57289   1.42051    0.030531  -2.46974   
C -0.898902   0.481751   0.838245 -1.49912   -1.54841    0.222772  
C -0.44922    0.155808  -0.525415 -0.474467   1.27538   -2.04196   
C -1.12608   -0.295585  -1.62238  -0.549557   1.19991    2.05235   
C -0.832777  -0.277199  -3.05149   1.6764    -0.354439   0.180052  
C -1.10881    0.734844  -3.96554  -0.148195   0.535754   1.13387   
C -0.608787   0.64493   -5.22829   0.217805   0.0951997 -1.6697    
C  0.133463  -0.470857  -5.61506  -0.216264   0.206791  -0.610188  
N  0.602209  -0.555434  -6.97479   0.629857  -0.828966  -0.298993  
O  0.973306   0.457466  -7.50677  -0.100956   1.07745   -0.142854  
O  0.688465  -1.64127   -7.52608  -0.382427   0.0299807  0.759918  
C  0.428354  -1.4785    -4.71585   0.500908  -0.64104   -1.78112   
C -0.0675544 -1.3618    -3.47463  -0.181567  -0.768068   1.71381   
C -1.29672   -0.733348   1.40285  -0.800455   0.467875   0.630064  
C -1.86155   -0.799497   2.64877  -1.09006    0.76289    1.24275   
H -4.31699   -0.367976   4.7231   -0.557757  -0.356584  -0.0173119 
H -4.1635     1.37114    4.58265  -0.282165   0.374064  -0.317553  
H -4.11988    0.647991   6.17871   1.33376   -0.355007  -1.21432   
H -0.434514   0.622742   5.62754  -0.921675  -0.489525  -0.391528  
H -1.85159    0.202954   6.61404   0.141091   0.125769   0.848682  
H -1.13668   -1.06417    5.67458   0.282121   0.111052  -0.267646  
H -1.64963    2.53007    3.39896  -0.409274  -0.0380689  0.0802594 
H -0.858658   2.62817    1.14958  -0.105871  -0.408911   0.00163791
H  0.566054   0.453621  -0.583922  0.99019    0.379014  -0.902279  
H -2.13487   -0.67558   -1.53353  -0.423961   0.240357   0.654627  
H -1.61094    1.64764   -3.65734  -0.10111   -0.299448   0.0182678 
H -0.793511   1.41274   -6.00101   0.0884379 -0.403702   0.625991  
H  1.02008   -2.34035   -5.03138  -0.18149    0.335712   0.0697672 
H  0.154122  -2.15593   -2.75733  -0.0784125  0.31505   -0.0926061 
H -1.29743   -1.58218    0.762268  0.239842  -0.681805  -0.0644836 
H -2.34899   -1.71839    3.01021   0.651492   0.402912  -0.0378763 
36
Energy=-231.880332991 Properties=species:S:1:pos:R:3:forces:R:3
C -3.67246  -2.15674     4.64065  -1.12408    -0.274793   0.667312 
N -2.45871  -2.51829     3.99576  -1.02812    -0.515059   0.635541 
C -1.78669  -3.74181     4.27321   0.166266   -0.52729    0.181875 
C -2.01752  -1.76183     2.93984   0.990129    0.635433  -2.32719  
C -1.12641  -0.68282     3.15143  -0.697646   -1.71053    0.702963 
C -0.572252 -0.019472    2.11438   1.37976     1.13839   -2.16153  
C -0.801852 -0.409187    0.782232 -1.97406    -0.4667    -0.153382 
C -0.45498   0.133755   -0.538142  0.233491    2.48957   -0.761104 
C -1.16277   0.944278   -1.37915  -0.427566   -0.108438   2.14515  
C -0.818239  1.81697    -2.50198   1.44757    -1.33534   -0.399138 
C -0.768714  3.20616    -2.56187  -0.20156    -0.30193    1.27708  
C -0.254827  3.80605    -3.67033   0.345672    1.04606   -1.23403  
C  0.175007  3.03822    -4.75255   0.529987    0.795982   0.0314344
N  0.711827  3.69125    -5.92028  -0.248533    1.12863   -0.0436329
O  0.489516  3.17155    -6.98196  -0.0502668  -0.914863  -0.688464 
O  1.26192   4.77799    -5.83787  -0.132305   -0.454956   0.759666 
C  0.145478  1.65703    -4.7041    0.427354    0.476858  -1.81644  
C -0.356233  1.08952    -3.59668  -0.367717   -1.54073    0.685127 
C -1.70663  -1.44996     0.554942 -0.485494    0.251542   0.83941  
C -2.32063  -2.11034     1.58579  -0.704475    0.114751   1.57756  
H -3.93168  -1.13673     4.37569   0.00797289  0.105938  -0.0997879
H -3.48039  -2.18385     5.70523  -0.0700808   0.0956096  0.658186 
H -4.63633  -2.77099     4.52568   1.24102     0.223083  -0.524558 
H -2.19551  -4.69685     3.83236  -0.0606334   0.804312   0.355837 
H -0.803376 -3.59305     3.86585   0.650885   -0.284985  -0.284713 
H -1.63666  -3.86298     5.35987  -0.382784   -0.120971  -0.219591 
H -0.774361 -0.452362    4.14584  -0.390002    0.0544749  0.133981 
H  0.118039  0.806521    2.32545  -0.280333   -0.243579  -0.227585 
H  0.55711  -0.115299   -0.729302  1.08684     0.323928  -0.659637 
H -2.21746   1.1231     -1.21914  -0.306253   -0.140184   0.946052 
H -1.01891   3.81434    -1.69708  -0.184788   -0.196426  -0.15309  
H -0.189906  4.90346    -3.781    -0.0318925  -0.717742   0.236756 
H  0.495948  1.07       -5.5556   -0.0703628   0.252157   0.284028 
H -0.390214 -0.00180216 -3.55032   0.00717636  0.328507   0.116418 
H -2.02559  -1.59726    -0.44877  -0.0642679  -0.480756  -0.554611 
H -3.16985  -2.78853     1.4084    0.769083    0.070036   0.0741112
36
Energy=-232.638397107 Properties=species:S:1:pos:R:3:forces:R:3
C -3.86456   -0.395878  -5.04982   -0.359038   0.530383   -1.14964  
N -3.95001   -1.17505   -3.86454   -1.19082    0.00789968  0.215451 
C -4.74377   -2.35026   -3.74103   -0.578923  -0.512963   -0.483947 
C -3.14144   -0.89056   -2.7935     1.45649    0.07696     1.91189  
C -3.57151    0.0060837 -1.78643   -0.533919  -1.0567     -1.28885  
C -2.8526     0.188148  -0.658328   1.06881    0.265165    1.96726  
C -1.68226   -0.549436  -0.402438   0.106139   0.446344   -0.982901 
C -0.7295    -0.395493   0.678039  -0.15024    2.11898     0.908367 
C -0.258986   0.79971    1.14207   -0.248744  -1.07258    -0.570952 
C  0.581422   1.02209    2.30148   -0.332838  -0.350736   -0.280586 
C  1.36298    0.0419468  2.90514    0.135741  -0.452258   -0.652275 
C  2.07693    0.354567   4.02101    0.95649   -0.144826    1.32516  
C  1.9904     1.62985    4.57929    0.910706  -0.295348    0.220431 
N  2.7483     1.94317    5.76486    0.445     -0.955794    0.471108 
O  2.20039    2.62245    6.59253   -0.642336   0.951766    0.329685 
O  3.84506    1.44521    5.96376   -0.333105  -0.0874905  -0.827121 
C  1.2296     2.61906    3.98469    0.570617   0.641931    1.51928  
C  0.543187   2.28883    2.88018   -1.22954    0.60653    -1.58785  
C -1.22509   -1.41286   -1.40194   -0.302716   0.425544   -0.212414 
C -1.90815   -1.58253   -2.57683   -0.945012   0.779532   -1.16639  
H -3.09324   -0.831483  -5.67684    0.325675   0.00386593 -0.662333 
H -3.54501    0.601046  -4.77596    0.20781    0.320462    0.141985 
H -4.76654   -0.209917  -5.73641    0.635971  -0.806887    1.38241  
H -5.34272   -2.46968   -2.79205    0.871676   0.362611   -0.671429 
H -5.44109   -2.24538   -4.55203   -0.767663  -0.277585   -0.348045 
H -4.18682   -3.27898   -3.95388    0.0599206  0.00567706  0.390564 
H -4.54691    0.46553   -1.84468    0.0738725  0.161913   -0.391946 
H -3.2274     0.888437   0.0982656  0.293012  -0.296865   -0.198626 
H -0.460512  -1.31272    1.13547    0.374578  -0.554219    0.485831 
H -0.472303   1.72087    0.616802  -0.45657   -0.133482   -0.0900993
H  1.50802   -0.927466   2.43661   -0.266896   0.152139    0.151962 
H  2.7138    -0.378113   4.54859   -0.383624   0.414401   -0.47328  
H  1.18102    3.61577    4.42819    0.0582961 -0.36309    -0.152696 
H -0.0666509  3.06153    2.40549    0.133297  -0.277117    0.0431068
H -0.243303  -1.80438   -1.28501    0.451637  -0.593906    0.0657796
H -1.45504   -2.10411   -3.43429   -0.413753  -0.0402655   0.661111 
36
Energy=-231.867837484 Properties=species:S:1:pos:R:3:forces:R:3
C -4.27042   4.88314  -1.06198   -0.435852   1.07903    0.248068 
N -3.08746   4.26005  -1.54438   -0.206283  -0.182882   0.0425258
C -2.04408   4.91345  -2.25922    0.172512   0.880137  -0.211601 
C -2.82778   2.96696  -1.16709    1.14358   -2.26497    0.84729  
C -3.26314   1.88363  -1.96708    0.348756   1.74501    0.18019  
C -2.89534   0.615178 -1.68721    0.966517  -2.66343    0.365739 
C -2.01361   0.318688 -0.631813   1.73776    1.10155    1.68929  
C -1.29109  -0.874402 -0.135327  -0.131888  -1.26592   -0.688765 
C -0.227983 -1.14617   0.677795  -0.633143   1.65805   -1.87124  
C  0.429993 -2.40181   1.03569   -1.27601   -0.66275   -0.125771 
C  1.39384  -3.13163   0.347025   0.234476   1.18715   -0.333485 
C  1.78599  -4.34073   0.83378    0.654125  -1.47896    0.198412 
C  1.1956   -4.86279   1.98461    0.165477  -0.580635  -0.0152598
N  1.58831  -6.1683    2.45054    0.0453758 -0.0594999  0.869856 
O  2.48058  -6.72016   1.86234    0.658322  -0.357943  -0.798937 
O  1.08069  -6.65111   3.45034   -0.380983   0.661116  -0.351565 
C  0.246666 -4.14503   2.68834    0.202349  -1.53731    0.901312 
C -0.115684 -2.95164   2.19366   -0.998429   1.55102    0.304826 
C -1.60272   1.37267   0.18904   -1.04139    1.02458   -0.133671 
C -1.99779   2.66351  -0.0420088 -1.35301    0.947325  -0.323164 
H -5.07633   4.15675  -1.03575   -0.0787701 -0.19445    0.0463723
H -4.53252   5.64268  -1.7868    -0.335762   0.345891  -0.300813 
H -4.31229   5.44242  -0.0594752  0.756821  -0.833527  -0.717723 
H -1.562     4.34287  -3.10515   -0.643965   0.121678   1.08378  
H -2.55157   5.75844  -2.6875     0.03277    0.70182   -0.64538  
H -1.26681   5.34208  -1.60336    0.202417  -0.33074   -0.0817545
H -3.79324   2.06495  -2.89013   -0.297391   0.198965   0.203082 
H -3.25133  -0.192671 -2.33834    0.203881   0.182411   0.276311 
H -1.82513  -1.64657  -0.626708   0.119845  -1.79021   -0.0706409
H  0.360729 -0.346295  1.10625   -0.162638   0.493589   0.0390184
H  1.92304  -2.70346  -0.499701  -0.359487  -0.0839503 -0.0119958
H  2.544    -4.96985   0.333387  -0.471228   0.526883   0.258482 
H -0.198121 -4.56309   3.59381    0.203984   0.101941  -0.321592 
H -0.869858 -2.37846   2.73862    0.183638  -0.0785479 -0.2597   
H -1.1093    1.11118   1.09404    0.508509   0.199071   0.332631 
H -1.83818   3.45552   0.706217   0.265122  -0.3415    -0.624128 
36
Energy=-234.169771482 Properties=species:S:1:pos:R:3:forces:R:3
C  6.5617     0.86621   1.71949    0.0270739  -0.0140417    0.29502   
N  5.84495   -0.368864  1.52551    0.11679    -0.257436    -0.0579798 
C  6.55088   -1.61816   1.68559    0.302407    0.0668065    0.261941  
C  4.55989   -0.385874  1.07709   -0.184328    0.131903     0.0642475 
C  3.95623    0.767024  0.549496   0.189351   -0.0143106   -0.0485973 
C  2.65378    0.758533  0.141854  -0.580939    0.00935259  -0.0751659 
C  1.83895   -0.381631  0.251055  -0.064406    0.175208    -0.132362  
C  0.450707  -0.434076 -0.143058  -0.0350462  -0.0434926    0.0867784 
C -0.272817   0.577931 -0.667944  -0.0136009  -0.301178    -0.0941255 
C -1.66669    0.547682 -1.03791    0.242201   -0.216179     0.192825  
C -2.50038   -0.567546 -0.854003  -0.00282673  0.0872425    0.033339  
C -3.82883   -0.516951 -1.1977    -0.076338   -0.32112      0.0640787 
C -4.35859    0.650133 -1.73267    0.102306    0.131744    -0.109738  
N -5.72791    0.697857 -2.1108    -0.151671    0.00295395   0.193951  
O -6.39475   -0.311273 -1.99757   -0.0140734  -0.305648     0.0194668 
O -6.17631    1.75363  -2.50603   -0.0339967   0.366864    -0.187022  
C -3.5492     1.77082  -1.92583   -0.0944762  -0.24404     -0.122767  
C -2.22003    1.7071   -1.59317   -0.216452    0.0387314   -0.0239902 
C  2.44749   -1.5245    0.778901  -0.218574   -0.155428    -0.0517247 
C  3.75974   -1.53978   1.1664     0.402476   -0.131104     0.224439  
H  7.35529    0.732096  2.45856    0.0166414  -0.195959    -0.146362  
H  5.89474    1.61291   2.14806   -0.109115    0.0832759   -0.121839  
H  7.00404    1.25806   0.798405  -0.0176725  -0.0296737   -0.0445864 
H  6.3179    -2.10524   2.65077    0.0563575   0.139987    -0.280907  
H  6.31656   -2.3066    0.87074   -0.0427645   0.0309268    0.0594238 
H  7.62533   -1.42011   1.65219   -0.101691   -0.0496865    0.0491472 
H  4.52051    1.67352   0.405852   0.0906443  -0.000635317  0.0891244 
H  2.24476    1.67545  -0.252885  -0.0608567  -0.00495861  -0.068608  
H -0.0393722 -1.39303   0.0263399  0.163819    0.202847     0.00825824
H  0.210173   1.51376  -0.88128    0.143045    0.217879     0.0514956 
H -2.11545   -1.47902  -0.431457   0.108207   -0.0324887    0.0275648 
H -4.47408   -1.37936  -1.06087    0.0870946   0.178502    -0.0341059 
H -3.98188    2.6449   -2.37553   -0.0634112   0.190957    -0.00954556
H -1.59565    2.5653   -1.76255    0.128798    0.134656     0.00850188
H  1.8514    -2.42007   0.891776   0.0469242  -0.0349405   -0.00593149
H  4.17925   -2.44591   1.59186   -0.141896    0.162483    -0.114246  
36
Energy=-233.054601884 Properties=species:S:1:pos:R:3:forces:R:3
C -3.08389  -3.00228   -2.53372   -0.218983  -0.0423574   -0.667212 
N -2.40157  -1.75796   -2.78671    0.173043   0.277615     0.220641 
C -2.85856  -0.898429  -3.85306   -0.439263  -0.296537    -0.0279493
C -1.27561  -1.42475   -2.09828    0.280326   0.113361     0.379507 
C -0.583617 -2.37387   -1.32869   -0.0598757  0.122601    -0.424192 
C  0.519466 -2.02664   -0.603958   1.06395    0.589792     0.648982 
C  1.0067   -0.708846  -0.560633  -1.43116    1.03327      0.282696 
C  2.04377  -0.0960989  0.267822   1.45598   -0.716406     0.627263 
C  2.08742   0.928206   1.14648   -0.938554  -0.643796    -2.13549  
C  3.2392    1.5014     1.81552    0.968899  -0.356725     0.634418 
C  4.25533   2.3114     1.28261   -0.820474  -0.490504    -0.143655 
C  5.30206   2.73274    2.06511    0.369666   0.305654     0.386022 
C  5.35934   2.35659    3.40082   -0.719482  -0.335783    -0.277494 
N  6.44483   2.77709    4.21652    1.05511    0.342604     0.446372 
O  7.28482   1.95375    4.52045   -0.306956  -0.180096    -0.0359192
O  6.50429   3.9438     4.54392   -0.26328    0.0342688   -0.163775 
C  4.36171   1.55099    3.9523     0.697791   0.209244    -0.0479566
C  3.32721   1.12267    3.15998    0.10302    0.270372    -0.0670197
C  0.31082   0.229972  -1.32838   -0.0808535  0.037677     0.0317232
C -0.780179 -0.107939  -2.082     -0.438406  -0.125446    -0.322459 
H -2.9382   -3.6682    -3.38772    0.121422  -0.307828    -0.0752437
H -4.15845  -2.8324    -2.48338   -0.156822   0.156304     0.213511 
H -2.75341  -3.51853   -1.62716   -0.163823   0.444958    -0.262037 
H -3.77838  -0.347899  -3.58113    0.270011  -0.149226    -0.0358113
H -2.08238  -0.183208  -4.13386   -0.209432  -0.244214     0.0288507
H -3.07408  -1.51361   -4.73049   -0.112455  -0.00869728  -0.0562472
H -0.875769 -3.41089   -1.33108    0.0336606  0.0182847    0.0171524
H  1.00757  -2.79908   -0.0304319  0.155871  -0.000837213  0.133857 
H  2.95351  -0.669558   0.0890127  0.453993   0.279233     0.371017 
H  1.18681   1.4721     1.36476   -0.4968     0.063295     0.0255718
H  4.22712   2.62454    0.253697  -0.117915  -0.0892937   -0.167109 
H  6.09115   3.35499    1.65407   -0.164256  -0.0986687    0.043924 
H  4.45549   1.24825    4.97846   -0.0830671 -0.0561333    0.205187 
H  2.57203   0.485675   3.58304   -0.15085   -0.0823812    0.0157978
H  0.645676  1.25843   -1.31254   -0.0376941 -0.0175423   -0.0271203
H -1.29992   0.662513  -2.64268    0.207651  -0.0560633    0.224194 
36
Energy=-233.131553166 Properties=species:S:1:pos:R:3:forces:R:3
C  4.93852   1.19992    4.22558   0.0491488  -0.383875    0.5597   
N  3.50709   1.03178    4.19475  -0.0137817   0.763994   -0.0663362
C  2.74247   1.29753    5.39042   0.295758    0.064468    0.279161 
C  2.88062   0.546456   3.08807  -0.238612   -0.0271403  -0.425519 
C  3.60234  -0.0678608  2.05189  -0.0104879  -0.0118726   0.584637 
C  2.977    -0.513538   0.923655 -0.863301   -0.179106   -0.962904 
C  1.5947   -0.360422   0.719563  0.700596    1.41072     0.585845 
C  0.830065 -0.618594  -0.492349 -0.358977   -0.795599   -1.58148  
C  0.541657  0.136362  -1.57402   0.145339   -0.113617    2.38093  
C -0.297888 -0.193874  -2.70873  -0.191625   -0.83797    -0.79167  
C -1.69464  -0.333553  -2.7553    0.724652    0.210553    0.478938 
C -2.32691  -0.695531  -3.91921  -0.273198   -0.213281   -0.399428 
C -1.57953  -0.925746  -5.06697   0.47676     0.110567    0.430402 
N -2.22356  -1.32009   -6.27115  -0.641881   -0.186746   -0.683247 
O -2.95906  -2.28643   -6.23815   0.0267528   0.0187123   0.300598 
O -2.03402  -0.659083  -7.27069   0.351857    0.100617    0.0641556
C -0.190068 -0.794379  -5.04456  -0.554003   -0.101008   -0.264267 
C  0.434792 -0.446445  -3.87413  -0.243892    0.101249   -0.0701639
C  0.884124  0.25369    1.75543  -0.110971   -0.137232   -0.31248  
C  1.49214   0.681009   2.9044    0.304051    0.0665409   0.406367 
H  5.39499   0.28183    4.60338   0.302501   -0.231427   -0.0827411
H  5.20217   1.96954    4.94964  -0.0916629   0.238397   -0.101073 
H  5.38759   1.44107    3.25719  -0.383148    0.0540581   0.166179 
H  3.19939   2.08305    6.02072  -0.114518   -0.30822    -0.447185 
H  1.72115   1.59006    5.13708   0.361696    0.144125    0.257208 
H  2.68664   0.376856   5.97694  -0.0545133  -0.0390948   0.2728   
H  4.6605   -0.248823   2.1432    0.023501    0.0649382   0.0568223
H  3.58481  -0.975154   0.161211 -0.0579943  -0.0685902  -0.178261 
H  0.497549 -1.65669   -0.476654 -0.367254    0.00966775 -0.335741 
H  0.902748  1.1473    -1.62072   0.301684    0.352084    0.114195 
H -2.29574  -0.150116  -1.88207   0.0688819   0.0359937   0.205499 
H -3.40608  -0.808759  -3.95633   0.192741    0.0186957   0.0209985
H  0.360727 -1.01531   -5.9397    0.154747    0.0428056  -0.157043 
H  1.50638  -0.366408  -3.85581   0.16043     0.0224257   0.0637561
H -0.180268  0.40233    1.63259  -0.00235521  0.0212807   0.0175733
H  0.899936  1.17294    3.6695   -0.0689217  -0.217116   -0.386228 
36
Energy=-233.574620622 Properties=species:S:1:pos:R:3:forces:R:3
C  2.66071  -5.02661  -2.19859    0.314233   -0.0532501  -0.0872114 
N  3.09101  -4.37886  -0.985302   0.305302   -0.12244     0.290548  
C  4.06953  -5.03728  -0.152401   0.107503   -0.352442   -0.232621  
C  2.51227  -3.2263   -0.550089  -0.167148    0.391715   -0.0499309 
C  1.31834  -2.75078  -1.11607    0.169296   -0.432116    0.072204  
C  0.764057 -1.57214  -0.70842   -0.0411915   0.968117    0.232641  
C  1.36202  -0.758205  0.269226   0.198971   -0.559714   -0.87105   
C  0.899787  0.55929   0.653479  -0.67693     1.00953     0.21279   
C  0.511623  1.58812  -0.1301     1.18796    -1.30765     0.399573  
C  0.116818  2.91939   0.280081  -0.612825    0.470721    0.582576  
C  0.879666  3.86296   0.987431  -0.0453433  -0.692738   -0.298785  
C  0.34486   5.07721   1.34105   -0.115934    0.380538    0.238055  
C -0.965726  5.38025   0.995451  -0.0136788  -0.485613   -0.155059  
N -1.53343   6.62653   1.37606   -0.0587949   0.717876    0.197371  
O -1.31732   7.03699   2.49885    0.206797   -0.183007    0.0813757 
O -2.18479   7.23819   0.555375  -0.192157   -0.229296   -0.220416  
C -1.74361   4.45788   0.293667   0.115281    0.459799    0.237652  
C -1.20623   3.24165  -0.0430997  0.114698    0.263733   -0.0595656 
C  2.55125  -1.23837   0.826227  -0.31502     0.294829    0.311776  
C  3.10496  -2.43117   0.44801    0.208818   -0.363702   -0.214465  
H  3.4156   -5.74273  -2.53219   -0.0256116  -0.034471    0.265371  
H  2.58737  -4.2936   -3.00071   -0.190755    0.144962   -0.0199751 
H  1.70495  -5.54921  -2.0936    -0.00710524 -0.00365841  0.0537061 
H  5.08901  -4.97628  -0.576721  -0.29885     0.0415114   0.106323  
H  4.07325  -4.60971   0.852589  -0.00162334 -0.211214   -0.2535    
H  3.79866  -6.09234  -0.061615   0.088407   -0.0796561  -0.00426636
H  0.782603 -3.32913  -1.85043    0.0951633  -0.0778352  -0.0609382 
H -0.152895 -1.2577   -1.18189   -0.113519    0.144313    0.0744959 
H  0.829989  0.67204   1.73555    0.218179    0.299024   -0.091027  
H  0.533347  1.47256  -1.19816   -0.0525204  -0.231246   -0.363189  
H  1.90035   3.65532   1.25686    0.108344   -0.194614   -0.0311134 
H  0.931163  5.80624   1.89203   -0.108586   -0.124921   -0.0984708 
H -2.76446   4.70923   0.0742846 -0.178294    0.0304733  -0.122619  
H -1.81493   2.52625  -0.565347  -0.0498543  -0.150178   -0.0764375 
H  3.05044  -0.635831  1.57313    0.021912   -0.0212189   0.0146356 
H  4.04206  -2.74894   0.894041  -0.195122    0.293844   -0.0604525 
36
Energy=-233.44286709 Properties=species:S:1:pos:R:3:forces:R:3
C  6.5771     1.05302     1.77475    -0.170067    0.0225455    0.207777  
N  6.03809    0.108846    0.828711    0.598015    0.195599    -0.074148  
C  6.9732    -0.625116    0.00885905 -0.0258177  -0.258602    -0.00932975
C  4.70129   -0.00574458  0.599432   -0.334238    0.00872805   0.0623102 
C  3.794      0.951756    1.08106     0.221134   -0.123793    -0.182349  
C  2.45029    0.811145    0.888011   -0.929548   -0.251718    -0.29438   
C  1.89736   -0.300931    0.229673    0.685115    0.339115    -0.179268  
C  0.497694  -0.516473   -0.0669625  -1.38121     0.387374     0.13468   
C -0.403891   0.419075   -0.434443    1.34252    -0.248973    -0.344678  
C -1.82003    0.310837   -0.716607   -0.770007   -1.01012      0.31951   
C -2.37931   -0.552108   -1.67323     0.455914    0.18         0.381156  
C -3.74016   -0.707727   -1.76993    -0.460288   -0.146802    -0.0844475 
C -4.57702   -0.00598726 -0.911948    0.575327    0.0996046    0.0746434 
N -5.98576   -0.155456   -1.02812    -0.889174   -0.138995     0.202835  
O -6.46302   -1.27014    -0.953705    0.330835   -0.106274    -0.173629  
O -6.65255    0.848372   -1.16827     0.151025    0.248336     0.0476269 
C -4.04425    0.858334    0.0459008  -0.434847    0.00765167  -0.595062  
C -2.6844     1.01888     0.126189    0.0917197   0.00188957  -0.203197  
C  2.80766   -1.25014    -0.245118   -0.32875    -0.14261      0.128111  
C  4.15922   -1.10987    -0.0837822   0.490982    0.00964728   0.115358  
H  7.0966     0.533904    2.58383     0.232996   -0.17287     -0.0812577 
H  5.75611    1.58305     2.25549     0.296685    0.0737999   -0.0574779 
H  7.26438    1.77617     1.32497    -0.0974027  -0.0789301   -0.104901  
H  7.03437   -0.226915   -1.02109    -0.0198592  -0.0324213    0.336133  
H  7.97205   -0.632009    0.450543   -0.18484     0.171663     0.0172605 
H  6.62816   -1.66093    -0.0440912   0.34001     0.00781174  -0.0901434 
H  4.13904    1.84727     1.57074    -0.0993157  -0.000840997  0.0102847 
H  1.80283    1.57831     1.28312    -0.187974    0.019218    -0.0451514 
H  0.150121  -1.53384     0.113628    0.00261437  0.111806    -0.205435  
H -0.0667276  1.41434    -0.65883     0.432562    0.443547     0.295903  
H -1.75114   -1.11442    -2.34159     0.219303    0.0106502   -0.00108761
H -4.1749    -1.37061    -2.51183     0.0784346   0.103465     0.132645  
H -4.72045    1.41338     0.668911   -0.0684015   0.0728891    0.197045  
H -2.27908    1.70083     0.851239    0.129661    0.0358213    0.152625  
H  2.42233   -2.12781    -0.746456    0.0368358   0.00632025  -0.0470453 
H  4.82311   -1.88635    -0.450378   -0.329948    0.155469    -0.0429136 
36
Energy=-233.539081912 Properties=species:S:1:pos:R:3:forces:R:3
C -2.27772  -1.89211   4.06646  -0.191103    0.131841    0.606638  
N -0.897494 -1.48788   4.16295  -0.208715    0.126781   -0.0923048 
C -0.275141 -1.43935   5.46508  -0.0717851   0.0953204   0.0383124 
C -0.21651  -1.0578    3.06566   0.159867   -0.0225794  -0.285742  
C -0.884376 -0.732406  1.87402   0.0550782   0.0681766   0.210672  
C -0.195315 -0.344154  0.761793  0.504864    0.161779   -0.549428  
C  1.20835  -0.275517  0.732503 -0.286717    0.299696    0.365083  
C  1.99193   0.132056 -0.410375  0.0111482   0.109567   -1.06762   
C  1.52412   0.727169 -1.52847  -0.535117   -1.43478     0.777947  
C  2.19328   0.976291 -2.79287   1.1281      0.599316   -0.224506  
C  2.35872   0.1334   -3.90407  -0.416849    0.104939    0.791816  
C  3.06472   0.551454 -5.0051    0.250743    0.0265141  -0.344997  
C  3.62227   1.82333  -5.02447  -0.131331    0.0264648   0.465178  
N  4.37271   2.25483  -6.15185   0.195391    0.0597467  -0.638755  
O  5.05138   1.43561  -6.73848  -0.0683422  -0.235218    0.111092  
O  4.2814    3.41497  -6.49486  -0.0426901   0.235101    0.255876  
C  3.47218   2.67825  -3.93133   0.190475   -0.119189   -0.509156  
C  2.77768   2.24747  -2.82974   0.0674813   0.00414161 -0.368586  
C  1.86532  -0.602743  1.92263   0.204956    0.0694464  -0.267193  
C  1.18754  -0.967135  3.05411  -0.187904   -0.250004    0.396496  
H -2.88771  -1.23184   4.68771  -0.212688    0.206615   -0.0474951 
H -2.40525  -2.88565   4.49388   0.0850082  -0.294185   -0.0929366 
H -2.67579  -1.87975   3.04715   0.312327   -0.143658    0.441613  
H -0.988771 -1.18954   6.27219   0.139264   -0.164507   -0.518275  
H  0.213018 -2.38794   5.69897  -0.0576477  -0.136334    0.154903  
H  0.498072 -0.66715   5.44012  -0.172018    0.00185099  0.195205  
H -1.96054  -0.731899  1.82254   0.0334537   0.0159635  -0.0552743 
H -0.763367 -0.109053 -0.124714  0.036875    0.0615256  -0.102358  
H  3.05301  -0.111589 -0.353654 -0.195759    0.0192304  -0.0671149 
H  0.489481  1.01285  -1.57817  -0.444048    0.0213089   0.153457  
H  1.92705  -0.851997 -3.91678  -0.101275   -0.114404    0.168154  
H  3.19794  -0.100171 -5.86327  -0.0156829   0.121151    0.153548  
H  3.94686   3.64109  -3.96397   0.0217054   0.222023   -0.00527265
H  2.68188   2.90104  -1.98197  -0.0408356   0.0477466   0.156645  
H  2.94656  -0.57505   1.93866   0.00585656  0.0270387   0.0547371 
H  1.74482  -1.23418   3.94641  -0.0220876   0.0515703  -0.260356  
36
Energy=-233.252482754 Properties=species:S:1:pos:R:3:forces:R:3
C  5.72697   1.72874    3.16304   -0.202513    0.619582   -0.15826   
N  5.57904   1.35763    1.77769    0.338024    0.156507   -0.125623  
C  6.69403   1.55337    0.881488   0.295896   -0.122453    0.272974  
C  4.39655   0.905324   1.27779   -0.434948   -0.294575    0.0783787 
C  3.1985    1.04872    1.99615    0.346461    0.0273434  -0.137309  
C  2.02178   0.554706   1.51252   -0.906471   -0.413625   -0.680161  
C  1.94317  -0.144519   0.295654   0.848691    0.861703   -0.22483   
C  0.754822 -0.658424  -0.355473  -1.81548    -0.328966    0.139997  
C -0.383441  0.0115277 -0.635958   0.713431    0.473193    1.72169   
C -1.71362  -0.455564  -1.00049    0.109872   -1.11715    -1.11114   
C -2.92781  -0.451109  -0.294572   0.930501    0.400758    0.0424793 
C -4.07018  -0.965284  -0.856785  -0.360304    0.0347145  -0.153736  
C -4.02874  -1.49578   -2.13966    0.416648    0.125588    0.128259  
N -5.20801  -2.04636   -2.71108   -0.530401   -0.103321   -0.44645   
O -6.26676  -1.48223   -2.5196     0.0902628   0.119057    0.324783  
O -5.09702  -3.04528   -3.39061    0.245436   -0.127879   -0.0979466 
C -2.83328  -1.51232   -2.86005   -0.517745   -0.37395     0.11768   
C -1.69366  -1.00975   -2.2855    -0.50308    -0.204896   -0.111647  
C  3.14088  -0.284132  -0.41221   -0.197664   -0.208744   -0.00742886
C  4.3236    0.229393   0.0459171  0.583753    0.0958229   0.239281  
H  4.78431   2.14529    3.52615    0.200171   -0.114666    0.13789   
H  6.44603   2.54362    3.23383    0.234485   -0.0730657   0.0672848 
H  6.03018   0.915825   3.82999    0.0256337  -0.103224   -0.242472  
H  7.32978   0.651592   0.805904  -0.152716    0.242208   -0.0129419 
H  6.34775   1.8326    -0.115991  -0.00667775 -0.0526384   0.120176  
H  7.30788   2.37472    1.26011    0.041069   -0.0847703  -0.0262455 
H  3.16871   1.59684    2.92322   -0.0574366  -0.137343    0.0255084 
H  1.13477   0.69363    2.11065   -0.201817   -0.0159442  -0.0774373 
H  0.78391  -1.73412   -0.530093  -0.12284     0.0725787  -0.0555804 
H -0.409801  1.07838   -0.51063    0.324882    0.519099    0.43717   
H -2.98714  -0.0359395  0.696196   0.165076    0.0485125   0.156098  
H -5.00883  -0.967237  -0.311119   0.175936    0.00558423 -0.0994496 
H -2.82785  -1.96294   -3.83492    0.0066909  -0.0209981  -0.225577  
H -0.770909 -1.04303   -2.83546    0.126475    0.048813   -0.0499058 
H  3.12616  -0.827093  -1.34767    0.0273865   0.0521596  -0.033473  
H  5.23056   0.0741317 -0.529745  -0.236685   -0.00501254  0.0679662 
36
Energy=-233.516497195 Properties=species:S:1:pos:R:3:forces:R:3
C -3.0682    3.12358   -2.24281   -0.131939    0.342553   -0.409551  
N -1.79773   2.71841   -2.7895    -0.114479   -0.211831   -0.402953  
C -1.40783   3.18066   -4.10061   -0.21711     0.348381    0.0419207 
C -1.00985   1.81738   -2.14132    0.231843   -0.226662    0.421757  
C -1.50121   1.05942   -1.06615   -0.0614166   0.129009   -0.429068  
C -0.696428  0.189213  -0.389641   0.91337    -0.445114    0.491923  
C  0.663271  0.0222894 -0.70461   -0.692726    1.2547      0.0969897 
C  1.63612  -0.747295   0.0499903  0.59058    -1.0635      0.840667  
C  2.14362  -0.562962   1.28758   -0.538204    0.527961   -1.69995   
C  3.14371  -1.36647    1.95536    0.206573   -0.717864    0.204124  
C  4.38232  -1.77468    1.434     -0.552491    0.278861   -0.114059  
C  5.22601  -2.57179    2.16767    0.364343   -0.0824683   0.102196  
C  4.85411  -2.98018    3.44196   -0.282184    0.165742   -0.154788  
N  5.71876  -3.82326    4.19157    0.3594     -0.127411    0.408854  
O  6.91452  -3.76006    3.98662    0.0212024   0.0795512  -0.297048  
O  5.22171  -4.55171    5.02478   -0.261965   -0.0711157   0.119365  
C  3.62752  -2.58815    3.98063    0.299254   -0.395477   -0.114903  
C  2.78448  -1.80372    3.2354     0.261001    0.0756603   0.0868722 
C  1.14458   0.781974  -1.77526    0.206725   -0.462983    0.1604    
C  0.343741  1.63813   -2.481     -0.393367    0.418125   -0.309178  
H -3.70616   3.50679   -3.0429    -0.012354   -0.202102   -0.0524724 
H -2.93114   3.96101   -1.56018    0.0360123   0.0523941   0.364024  
H -3.59902   2.31671   -1.72823    0.129524    0.202103   -0.236021  
H -0.803877  4.10589   -4.05263   -0.138269   -0.253387   -0.0206755 
H -0.843948  2.41158   -4.63296   -0.0521255   0.0676042   0.0900814 
H -2.31012   3.39007   -4.68096    0.0764571   0.0640886  -0.00598903
H -2.53891   1.10792   -0.780494   0.06829     0.0332037   0.0724588 
H -1.13014  -0.363682   0.428925   0.0972331  -0.144437    0.103609  
H  1.92757  -1.6384    -0.506289   0.386018    0.0117411   0.137889  
H  1.82902   0.288076   1.86319   -0.301562    0.240149    0.140845  
H  4.69696  -1.46234    0.45372   -0.13673     0.0989613  -0.158955  
H  6.18187  -2.8925     1.7648    -0.158998    0.0556311   0.0973941 
H  3.35484  -2.95153    4.9538    -0.052859   -0.00486755  0.202472  
H  1.83218  -1.52105    3.6456    -0.14759     0.0985406   0.0307412 
H  2.18908   0.692571  -2.04197    0.00320923  0.0207592  -0.0198315 
H  0.770874  2.22302   -3.28942   -0.00466644 -0.156495    0.210858  
36
Energy=-233.090348378 Properties=species:S:1:pos:R:3:forces:R:3
C  5.96406   -0.860183   3.02874   0.332962   0.497082     0.398048   
N  5.64693    0.144023   2.04424  -0.134129   0.14835     -0.289567   
C  6.66406    1.08553    1.63926   0.234875  -0.216131    -0.186768   
C  4.3791     0.287343   1.57009  -0.449675  -0.0911927   -0.174125   
C  3.28841   -0.325939   2.20744   0.424092   0.257002     0.140376   
C  2.02433   -0.217219   1.70455  -0.881982   0.0227866   -0.783257   
C  1.74475    0.48144    0.517302  1.13111   -0.879185     0.0409646  
C  0.469584   0.518599  -0.174209 -1.97364   -0.147663    -0.362281   
C -0.256429  -0.474023  -0.731665  1.16454   -0.31605      1.58536    
C -1.58242   -0.542105  -1.32525  -0.71336    1.60529     -0.479568   
C -2.78268   -0.892523  -0.685587  0.889691   0.0518062    0.0518179  
C -3.99077   -0.725485  -1.31654  -0.420049  -0.180235    -0.320625   
C -4.03042   -0.202469  -2.60254   0.719465   0.000635332  0.300112   
N -5.28265   -0.041737  -3.25569  -0.869554   0.257704    -0.726361   
O -5.69133    1.08241   -3.46808   0.31842    0.00458964   0.147583   
O -5.87176   -1.04336   -3.60444   0.11238   -0.185187     0.254869   
C -2.85053    0.151816  -3.25882  -0.74206   -0.267529    -0.0457308  
C -1.64707   -0.0317175 -2.62683  -0.189939  -0.100241     0.118018   
C  2.83663    1.08752   -0.111611 -0.441047   0.165419    -0.0262472  
C  4.10552    1.01092    0.394803  0.447929  -0.0919066    0.205932   
H  5.82413   -0.435425   4.02573  -0.153028  -0.0965038    0.340188   
H  7.02247   -1.10997    2.97008   0.047074  -0.122438    -0.261884   
H  5.3686    -1.7751     2.95154   0.117086   0.319879    -0.294015   
H  6.24135    1.92585    1.05764   0.261289  -0.488868     0.60989    
H  7.2091     1.48247    2.49845  -0.120385   0.0184115    0.103611   
H  7.38294    0.55832    1.00677   0.227549   0.120646    -0.149656   
H  3.41409   -0.855288   3.13738   0.0941863 -0.0154664    0.00582623 
H  1.22732   -0.712219   2.23709  -0.199454   0.0142123   -0.0503108  
H  0.0547343  1.5267    -0.164669 -0.192787  -0.0514204   -0.287165   
H  0.121861  -1.47944   -0.706977  0.696627  -0.418124     0.265864   
H -2.77815   -1.28942    0.314393  0.164645   0.00522764   0.15182    
H -4.91952   -1.00013   -0.825818  0.188026   0.0442715   -0.0552648  
H -2.91402    0.518943  -4.26612   0.0609433  0.164698    -0.163657   
H -0.739661   0.223053  -3.14329   0.158817   0.0805576   -0.000444545
H  2.66643    1.62434   -1.03518   0.028323   0.00709948  -0.011329   
H  4.92334    1.47939   -0.143514 -0.338941  -0.11753     -0.052021   
36
Energy=-233.291447102 Properties=species:S:1:pos:R:3:forces:R:3
C  6.51215  -2.01585    1.45396    0.359105   0.447541    0.390806   
N  5.95749  -0.995261   0.600192   0.303878  -0.25441    -0.270383   
C  6.85218  -0.0559805 -0.0343039 -0.0290194 -0.0171528  -0.0970658  
C  4.61098  -0.842943   0.471889  -0.406743  -0.00119121 -0.15033    
C  3.71868  -1.46625    1.35914    0.411634   0.183928   -0.114303   
C  2.3682   -1.34804    1.20154   -1.45987    0.0844146  -0.570615   
C  1.79517  -0.628978   0.138318   1.05334    1.2279     -0.625539   
C  0.412107 -0.328148  -0.222069  -1.5453    -0.83039     1.25909    
C -0.291722  0.823997  -0.24041    1.41018   -1.16771     0.766007   
C -1.72812   0.980918  -0.318695  -0.630805  -0.221847   -0.793133   
C -2.69375   0.414474   0.529429   0.661026   0.0163057  -0.141382   
C -4.03297   0.621191   0.30753   -0.295931  -0.00102586  0.140546   
C -4.4415    1.40066   -0.766915   0.324936  -0.0417437  -0.0831707  
N -5.8279    1.59661   -1.01148   -0.389927   0.204622    0.0772976  
O -6.6258    1.15626   -0.208184   0.0482732 -0.168258    0.132536   
O -6.15136   2.21929   -2.00121    0.0400648  0.0951479  -0.262202   
C -3.50017   1.97288   -1.62413   -0.345661  -0.195206    0.056783   
C -2.16491   1.74953   -1.40369   -0.27568    0.173422    0.166419   
C  2.69076  -0.0130127 -0.741209   0.200287   0.129283    0.0787877  
C  4.04697  -0.099175  -0.580925   0.501733  -0.126974    0.000625186
H  6.69592  -1.58918    2.44298   -0.0468224 -0.107042    0.378489   
H  7.49246  -2.31221    1.0835    -0.0333378 -0.132449   -0.244267   
H  5.88163  -2.90308    1.56736    0.0634045  0.305611   -0.305956   
H  6.99308   0.864287   0.562653  -0.0287707 -0.315326   -0.0815916  
H  7.82678  -0.506784  -0.233688  -0.100296  -0.0268776   0.162558   
H  6.41421   0.223105  -0.996107   0.415276   0.066444    0.125371   
H  4.07746  -2.01152    2.21631    0.0493352 -0.0104684  -0.0257888  
H  1.73316  -1.85151    1.91365   -0.201386   0.0472235   0.0602665  
H -0.120377 -1.26755   -0.371919  -0.501975   0.138031    0.0892018  
H  0.227969  1.75897   -0.138852   0.313613   0.26941     0.0521743  
H -2.4014   -0.184044   1.37431    0.220826  -0.0830838   0.0392253  
H -4.78132   0.180375   0.959043   0.121695   0.0983243  -0.129507   
H -3.85078   2.53956   -2.4664    -0.0385293  0.152949   -0.130943   
H -1.44408   2.17485   -2.0779     0.15215    0.0561216  -0.0699318  
H  2.29065   0.539643  -1.58061    0.0637075  0.0255195   0.0286847  
H  4.70048   0.377851  -1.30442   -0.384426  -0.0210501   0.091236   
36
Energy=-233.641065008 Properties=species:S:1:pos:R:3:forces:R:3
C  3.52031    -0.166485   5.17827  -0.634316    0.902137  -0.265125 
N  3.39082    -1.22598    4.22587   0.360338   -0.963463   0.642587 
C  3.89831    -2.54952    4.55401   0.213147    0.610546   0.079285 
C  2.8031     -1.01263    3.00746   0.120964    0.715427  -1.77764  
C  1.53008    -0.432588   2.84104   0.402498   -0.343723   0.40152  
C  1.00068    -0.093077   1.62339   0.39378    -0.294883  -0.491142 
C  1.71181    -0.330996   0.431508  0.431039   -0.207291   0.454574 
C  1.2055     -0.025367  -0.875453  0.634074   -0.251418  -0.185445 
C  0.163014    0.760243  -1.16632  -0.287063    0.235489  -0.206422 
C -0.310475    1.00996   -2.49984  -0.576527    0.608     -0.364656 
C  0.0472593   0.274002  -3.63599  -0.558682    0.287924  -0.53605  
C -0.510572    0.548544  -4.88127   0.17756    -0.362451   0.29946  
C -1.45812     1.55479   -4.9991    0.179091   -0.107231  -0.308321 
N -2.1017      1.80157   -6.24373  -0.279412   -0.527301  -0.630038 
O -1.90364     1.0294    -7.17786   0.178016    0.341922   0.558481 
O -2.87549     2.73642   -6.30928   0.00396943  0.218997   0.0239682
C -1.80544     2.31497   -3.89495  -0.206879    0.749125  -0.0672042
C -1.23717     2.07229   -2.68504   0.585706   -0.874034   0.341614 
C  2.98644    -0.928409   0.56971   0.0600733   0.164888  -0.240017 
C  3.53078    -1.21983    1.79567  -0.545576   -0.255263   0.857666 
H  4.4926      0.321658   5.08167   0.308527   -0.0906143  0.128818 
H  3.34828    -0.401194   6.2307    0.0132451  -0.49576   -0.188516 
H  2.7839      0.600755   4.9015    0.080677   -0.0501959  0.158628 
H  3.90628    -3.15216    3.66994   0.0769683  -0.305293  -0.539713 
H  4.89061    -2.58858    5.01858   0.0172111   0.47965   -0.234291 
H  3.2325     -3.01538    5.25615  -0.544493   -0.339776   0.53542  
H  0.911321   -0.339642   3.70715  -0.199628    0.280038   0.453662 
H  0.00657144  0.307524   1.5888   -0.200477    0.0944973 -0.0622698
H  1.77842    -0.426784  -1.71717  -0.141597   -0.0279687  0.38452  
H -0.372226    1.29786   -0.396479  0.0170853  -0.10862    0.100073 
H  0.700172   -0.560898  -3.55067   0.432062   -0.345027   0.0420812
H -0.26529    -0.0244969 -5.77304   0.0366715   0.0675581  0.313372 
H -2.48124     3.15025   -4.00119  -0.171154   -0.106167  -0.132537 
H -1.52394     2.65501   -1.83793  -0.0725873   0.261221   0.336867 
H  3.61109    -1.096     -0.313322 -0.370858    0.0560227  0.233654 
H  4.51966    -1.6429     1.87758   0.0665481  -0.0169618 -0.116866 
36
Energy=-232.394165384 Properties=species:S:1:pos:R:3:forces:R:3
C -3.34596    3.08701  -1.18218   -0.897429   1.17919    1.19815  
N -2.02178    3.61697  -1.04667   -0.0412789  0.473813   0.0686498
C -1.70569    4.99542  -1.3912     0.0291938 -0.718916  -0.280545 
C -1.02665    2.79093  -0.596291   1.81791   -1.73287   -0.227192 
C -1.09147    2.07118   0.613038  -0.140305   0.933052  -0.54071  
C -0.160855   1.14135   0.99721    1.20723   -0.292981  -0.451142 
C  0.958144   0.858887  0.190392  -1.37084    0.627143  -1.84914  
C  1.92306   -0.199474  0.401846   1.20968   -0.529709   1.07693  
C  2.02346   -1.46735  -0.0116285 -1.83167    0.71139    0.995215 
C  2.9113    -2.47348   0.557409   2.24      -0.276591  -0.76994  
C  2.89176   -3.2563    1.71812    0.0290479  0.275329  -0.684703 
C  3.91887   -4.15069   2.00514   -0.0108943 -0.0544186 -0.141722 
C  4.973     -4.28993   1.11426   -0.602738  -0.0581284  0.0115655
N  5.96845   -5.28113   1.34269    1.38529   -0.725056  -0.409319 
O  6.17888   -6.13838   0.488928  -0.578704   0.847177   0.499074 
O  6.63539   -5.1742    2.35301   -0.326159  -0.0557464  0.20083  
C  5.0281    -3.50497  -0.025237   0.865674  -0.280534  -0.245434 
C  4.04459   -2.60618  -0.290907  -0.864365  -0.10953    0.703027 
C  1.05592    1.58061  -1.02214    0.0474173 -0.392398   0.06303  
C  0.0940975  2.47391  -1.42352   -0.805749   0.7289     0.762724 
H -3.53439    2.27988  -0.470845   0.257471  -0.0857752 -0.185975 
H -3.70534    2.77887  -2.16614    0.586843  -0.0471608 -0.286157 
H -3.99046    3.91506  -0.855812  -0.479711  -0.167321  -0.126199 
H -2.53927    5.42087  -1.90983   -0.529715   0.285561  -0.22319  
H -1.40993    5.67167  -0.580513  -0.27241   -0.458199   0.404917 
H -0.875311   4.98076  -2.07208    0.55439    0.155018  -0.513439 
H -1.86065    2.3356    1.30593   -0.506267  -0.0707177  0.224139 
H -0.269724   0.670284  1.95438    0.0162281 -0.278753   0.18786  
H  2.7373     0.189792  1.021     -0.0265895 -0.445509   0.364441 
H  1.33079   -1.88502  -0.728516  -0.333151   0.0966929 -0.0285207
H  2.04918   -3.2336    2.36634   -0.442028   0.210631   0.397889 
H  3.91392   -4.78558   2.88869   -0.19338    0.274915  -0.1679   
H  5.88707   -3.55368  -0.677528   0.0322346 -0.238859  -0.0555527
H  4.09027   -2.01732  -1.18004    0.0554639  0.277492  -0.289046 
H  1.87551    1.37404  -1.71757   -0.208871  -0.0095394  0.394376 
H  0.17266    2.98651  -2.36938    0.128175  -0.0475918 -0.0769907
36
Energy=-232.811292248 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68246  -0.353906   1.11128    -0.00264215 -1.12872    1.26193  
N  6.02077  -0.984542   0.00925842  0.904272    0.469578  -0.78755  
C  6.7933   -1.64607   -1.03123     0.0170523   0.411944   0.448882 
C  4.65691  -0.918471  -0.0954632  -1.91821     1.04351   -0.623588 
C  3.77104  -1.33041    0.919559    0.984666   -0.196216  -0.489458 
C  2.415    -1.13782    0.871846   -0.613884    0.409803  -0.93938  
C  1.80913  -0.517131  -0.237464    1.85198     0.597224   0.479085 
C  0.413439 -0.161457  -0.322992   -1.87492    -0.103587  -0.539996 
C -0.310554  0.795501   0.267451    1.04625     0.886784  -0.0824976
C -1.7121    1.18594    0.158805   -1.39755    -1.43487   -0.199599 
C -2.38074   1.40314   -1.05206    -0.481009   -0.277433   0.447526 
C -3.76995   1.46605   -1.11043     0.0800153   0.135572  -0.10018  
C -4.51171   1.28661    0.0479518   0.0685356   0.174644  -0.130648 
N -5.93387   1.26228    0.0130368  -0.931111   -0.0114744 -0.867645 
O -6.5062    1.83946   -0.90749     0.572155   -0.195243   0.485201 
O -6.52198   0.615489   0.857306    0.225143    0.146382   0.197879 
C -3.87109   1.09986    1.26137    -0.434664    0.306186   0.550298 
C -2.5144    1.07249    1.32716     1.11998     0.15121   -0.839409 
C  2.67504  -0.108889  -1.27872    -0.484607    0.164788   0.0820915
C  4.03715  -0.260222  -1.20158     0.581101   -0.897347   0.656901 
H  6.00665   0.277826   1.69195    -0.0750079   0.0700082 -0.373853 
H  7.60223   0.201573   0.916981   -0.233      -0.0281056 -0.601333 
H  6.94977  -1.18248    1.78179     0.461921    0.135263   0.518574 
H  6.28613  -1.53017   -1.9662     -0.221733    0.0995765 -0.658303 
H  7.83379  -1.3215    -1.14976    -0.347997    0.437531   0.310291 
H  6.84157  -2.6976    -0.818437    0.030565   -0.855578   0.176869 
H  4.1739   -1.90553    1.72491     0.23433    -0.0268909  0.510799 
H  1.81303  -1.52036    1.67261    -0.248188    0.0368855  0.194167 
H -0.106153 -0.816784  -1.02899    -0.229839    0.0694927  0.117706 
H  0.151578  1.56083    0.874796    0.690339   -0.279733   0.502119 
H -1.83664   1.44981   -1.96443     0.400038    0.106172  -0.423908 
H -4.31185   1.61082   -2.04272     0.269223   -0.0193047  0.159966 
H -4.4438    1.04126    2.17475    -0.156627   -0.176956  -0.0601217
H -2.03204   0.912839   2.2659      0.234065   -0.054586   0.369656 
H  2.27403   0.422808  -2.14735    -0.0269726  -0.249259   0.357436 
H  4.68042   0.0910374 -1.99304    -0.0936669   0.0827485 -0.109909 
36
Energy=-232.378658947 Properties=species:S:1:pos:R:3:forces:R:3
C  5.49233   3.65632   -0.542625   -0.571562   -0.0782199  0.823    
N  5.21207   2.53817   -1.38972     1.22986    -0.700204  -0.337147 
C  6.00005   2.31844   -2.5937     -0.683177    0.317802  -0.0119839
C  4.22794   1.64077   -1.07093    -2.11134    -0.668554   0.280166 
C  4.13574   0.986261   0.173187    0.559029    0.294499  -0.772925 
C  3.07853   0.196001   0.541966   -0.9546     -0.447673  -0.649647 
C  2.00131  -0.0305695 -0.336199    0.53381     2.08677   -0.740569 
C  0.777381 -0.724058  -0.00447125 -0.95441    -1.68929    0.276876 
C -0.353939 -0.35117    0.603498    0.307251    1.63185    2.31595  
C -1.43164  -1.13075    1.26127    -0.0434564  -1.75428   -2.59981  
C -2.17186  -1.12745    2.44976     0.225603    0.21295   -0.641298 
C -3.24749  -1.99121    2.63476     0.0912505   0.257438  -0.0880023
C -3.61183  -2.85765    1.61457    -0.132404    0.213317  -0.0443887
N -4.78015  -3.66278    1.72816    -0.111823   -1.25615    0.0398277
O -5.02561  -4.47863    0.843735    0.205879    0.759894   0.323474 
O -5.43278  -3.57626    2.74972    -0.126402    0.241203   0.0140578
C -2.8762   -2.89893    0.442055   -0.0825719  -0.831882  -0.451219 
C -1.80455  -2.08142    0.271938   -0.294559    0.0845104  0.838276 
C  2.07733   0.601885  -1.59909    -0.327971   -0.102901   0.243276 
C  3.11531   1.43193   -1.94233     1.29795     0.0132834  0.369955 
H  5.01309   4.55839   -0.929375    0.098058    0.251974  -0.239709 
H  6.53728   3.88177   -0.320054    0.114758   -0.317968  -0.359549 
H  5.00016   3.45855    0.419775    0.142718    0.067396  -0.0855605
H  6.9697    2.75272   -2.46721     0.650967    0.175565   0.187454 
H  6.11697   1.2858    -2.943      -0.222056    0.0208813  0.694521 
H  5.51449   2.84126   -3.39634    -0.183602    0.449782  -0.872804 
H  4.9816    1.0384     0.823913    0.282104    0.227969   0.42453  
H  3.11183  -0.295403   1.49451    -0.158993   -0.099764   0.273626 
H  0.833982 -1.75603   -0.364603   -0.00756959 -0.219443   0.487073 
H -0.539124  0.679545   0.870891    0.719854    0.599568   0.0355135
H -1.96868  -0.408398   3.20627     0.292238    0.344765   0.475072 
H -3.85113  -1.99073    3.53996     0.284209    0.140235  -0.175831 
H -3.10821  -3.62823   -0.319505   -0.299482    0.0206656 -0.0216483
H -1.25423  -2.11164   -0.642195    0.0804618  -0.0954716 -0.288738 
H  1.25059   0.506043  -2.30996     0.246459   -0.102689   0.355386 
H  3.13393   1.93136   -2.89827    -0.0964713  -0.0478236 -0.0772124
36
Energy=-232.665852352 Properties=species:S:1:pos:R:3:forces:R:3
C  3.96459    2.27611   -4.45554  -0.722526   -0.273232  -0.398211 
N  4.46094    1.374     -3.4619    0.874218   -0.0604112  0.130274 
C  5.84929    0.939153  -3.48322  -0.512957    0.180795  -0.519717 
C  3.63758    0.923461  -2.46462  -1.44434    -1.22549    0.697998 
C  2.85932    1.76755   -1.6482    0.568844   -0.0496324 -0.430362 
C  1.934      1.31287   -0.745283  0.118006   -0.71763    0.145905 
C  1.71665   -0.0662299 -0.561573  0.362471    0.0465571 -0.574773 
C  0.807904  -0.622196   0.399654 -0.640736   -0.632696   0.151754 
C -0.022189   0.0661908  1.19062  -0.819982    3.01957    2.14411  
C -0.859173  -0.223792   2.39414   0.275628   -3.19627   -1.80107  
C -1.62669    0.470438   3.33723   0.188793   -0.189527  -0.565958 
C -2.51853   -0.193505   4.17453   0.206521    0.0604119 -0.10683  
C -2.67074   -1.56748    4.05934  -0.274492    0.276657  -0.136517 
N -3.66258   -2.24147    4.82604  -0.272956   -1.15742    0.355799 
O -4.31811   -3.14161    4.30826   0.576163    0.738811  -0.026437 
O -3.74894   -1.95144    6.00308  -0.144154    0.396153   0.0628853
C -1.90085   -2.27845    3.15412   0.0193118  -0.931366   0.173161 
C -1.00439   -1.63776    2.3594   -0.462509    0.467847   0.836641 
C  2.4978    -0.936256  -1.35752  -0.346108   -0.159568  -0.0138349
C  3.38674   -0.472685  -2.29511   0.57407     0.932925   0.0402306
H  4.33279    1.97092   -5.43751   0.226034    0.0717302 -0.0099306
H  4.14005    3.34673   -4.33195   0.374858    0.0216245  0.309832 
H  2.87536    2.13787   -4.50046   0.111759    0.128564   0.0507942
H  6.10821    0.520259  -2.53332   0.0336802  -0.334082   0.525065 
H  6.12158    0.226765  -4.27087  -0.409503   -0.12483   -0.077093 
H  6.47708    1.79629   -3.63987   0.378087    0.631091  -0.0674429
H  3.07224    2.8143    -1.67314  -0.0847125   0.51509   -0.23083  
H  1.41514    2.0275    -0.136993 -0.155763    0.104944   0.118607 
H  0.727469  -1.7135     0.420742  0.609249    0.319805  -0.0814242
H -0.0953486  1.14299    1.13301   0.684615    0.511896  -0.730237 
H -1.59444    1.53248    3.37809   0.153807    0.640821   0.0484114
H -3.14177    0.3272     4.89855   0.270457    0.0433317 -0.252515 
H -1.95918   -3.35599    3.11967  -0.298147   -0.0668383 -0.010691 
H -0.427294  -2.19451    1.65486  -0.0196565  -0.284445   0.0757709
H  2.34393   -2.01832   -1.29854   0.00666356  0.410479   0.134518 
H  3.94583   -1.15554   -2.91537  -0.00468965 -0.115669   0.0321074
36
Energy=-232.491525389 Properties=species:S:1:pos:R:3:forces:R:3
C -0.527224   2.34079    4.84301    0.797247   -0.353558   0.15147  
N -1.33346    1.59906    3.92253   -0.970867    0.770703   0.166321 
C -2.74483    1.39083    4.21001    0.481372   -0.0293774 -0.22186  
C -0.793477   1.12577    2.75639    1.04331    -1.26238   -1.19773  
C -0.0704479  1.92199    1.84646   -0.587134   -0.0180763  0.579838 
C  0.585985   1.42309    0.751742  -0.069122   -0.820077  -0.167396 
C  0.556966   0.0472285  0.453327  -0.120779    0.296718   1.05219  
C  1.24667   -0.535326  -0.66286    0.234398   -0.934426  -1.23791  
C  2.41752   -0.170527  -1.19632    2.75447     2.04864   -0.0101061
C  3.24831   -0.454492  -2.40709   -2.66189    -2.53982   -0.295655 
C  4.61926   -0.530979  -2.68112   -0.62586    -0.0478928  0.23497  
C  5.09639   -1.19905   -3.80508   -0.154087   -0.0133151  0.0641363
C  4.20074   -1.8235    -4.66073    0.340025    0.205954   0.646261 
N  4.68661   -2.58967   -5.75699    0.14782    -1.35216   -1.06348  
O  5.10047   -3.73009   -5.56662   -0.220267    1.10955    0.300894 
O  4.59467   -2.09394   -6.8628     0.0258117   0.153543   0.174488 
C  2.83886   -1.73597   -4.42562   -0.313055   -0.0486303 -1.06363  
C  2.36805   -1.05523   -3.34829    0.832102    0.255665   0.0889956
C -0.176653  -0.772524   1.34242    0.247585   -0.192956  -0.268605 
C -0.789806  -0.272611   2.46417   -0.434267    1.07532    0.169668 
H -0.734054   2.00146    5.86038   -0.222399    0.0919795  0.0721829
H -0.569068   3.4317     4.82142   -0.401809    0.110204  -0.206273 
H  0.518361   2.06119    4.65294   -0.0979285   0.140402  -0.0199327
H -2.82589    0.649845   4.97759   -0.28778    -0.494089   0.803605 
H -3.3384     2.26635    4.4984     0.608937    0.213216   0.0398763
H -3.2193     0.997622   3.33046   -0.156501   -0.236346  -0.521515 
H -0.116966   2.9822     1.9707     0.187392    0.479101   0.228309 
H  1.07823    2.1092     0.0907651  0.191501    0.065872  -0.209697 
H  0.752401  -1.41112   -1.09478    0.00757004  0.15067    0.107376 
H  3.02849    0.599407  -0.746773  -0.491655    0.586894   1.14709  
H  5.32699   -0.140536  -1.99025    0.364648    0.333945   0.411198 
H  6.15773   -1.29118   -4.02608   -0.238583    0.171887   0.279815 
H  2.1375    -2.15157   -5.13347    0.0640332  -0.247806  -0.0499806
H  1.31687   -1.00733   -3.16912   -0.3143      0.03173   -0.0311469
H -0.199205  -1.85685    1.19492    0.0460122   0.419394  -0.112772 
H -1.31406   -0.92291    3.14671   -0.00594323 -0.120469  -0.0409958
36
Energy=-233.176601628 Properties=species:S:1:pos:R:3:forces:R:3
C  5.62145   3.69618    0.17444    0.616344    0.91076    1.46517    
N  5.46034   2.39818    0.760041   0.406227    0.576432   0.266719   
C  6.51392   1.77909    1.55006   -0.263195    0.19907   -0.389562   
C  4.29111   1.72441    0.526838  -1.37205    -1.45645   -1.24141    
C  3.01348   2.25309    0.796785   0.916204   -0.0268732  0.155509   
C  1.84275   1.63783    0.437523  -0.152434   -1.12838   -0.169174   
C  1.84992   0.394445  -0.223412   1.34538     0.0686194  0.359548   
C  0.721792 -0.436705  -0.561505  -0.754626    0.47901   -0.613599   
C -0.38853  -0.586879   0.168695   0.568999   -0.344953   0.00989763 
C -1.49293  -1.41964   -0.234183  -1.49178     0.165984  -0.0769862  
C -1.45854  -2.66238   -0.878288  -0.517725    0.145836   0.0997107  
C -2.6291   -3.34216   -1.20228    0.292773   -0.0372355  0.123819   
C -3.85592  -2.79227   -0.86056    0.0218182  -0.222651   0.213009   
N -5.05747  -3.52556   -1.07183   -1.00652     0.381461  -0.478993   
O -6.09015  -3.15243   -0.521908   0.833872   -0.131918  -0.0484579  
O -5.02598  -4.43881   -1.87306    0.159655   -0.302172   0.0828969  
C -3.91508  -1.55091   -0.249676  -0.670461    0.376768  -0.0372417  
C -2.77549  -0.868993   0.03674    0.992082   -0.463931   0.0493552  
C  3.12039  -0.166566  -0.491472  -0.174332    0.115334  -0.483678   
C  4.28916   0.479071  -0.173172   0.181436    0.803691   0.842678   
H  4.73355   4.314      0.325735  -0.129055   -0.109227  -0.209126   
H  5.94366   3.79291   -0.86436   -0.132236   -0.624325  -0.156175   
H  6.40351   4.15945    0.791953   0.028596    0.310887  -0.282659   
H  6.95033   0.990404   0.973577   0.680676   -0.630171  -0.326972   
H  7.31299   2.43409    1.91678   -0.41873     0.266946  -0.509097   
H  6.07925   1.33586    2.42638   -0.391376   -0.281907   0.524137   
H  2.95959   3.13644    1.39547   -0.0384379   0.566263   0.0452133  
H  0.914454  2.09454    0.719689  -0.297863    0.0720244 -0.0416328  
H  0.707028 -0.835708  -1.58055    0.297842   -0.263057   0.426123   
H -0.500501 -0.11039    1.13233    0.0909548   0.0919114 -0.000759132
H -0.529275 -3.14434   -1.06488    0.569048   -0.118042  -0.190863   
H -2.6266   -4.31882   -1.68176    0.163196    0.250931   0.135212   
H -4.86988  -1.08532   -0.0566334 -0.1278     -0.190629   0.0947392  
H -2.83308   0.0803349  0.521361  -0.00729983  0.403445   0.123289   
H  3.19748  -1.1076    -1.04513   -0.198216    0.285695   0.282848   
H  5.2466    0.0474738 -0.419405  -0.0209747  -0.139141  -0.0434853  
36
Energy=-232.111396836 Properties=species:S:1:pos:R:3:forces:R:3
C -2.41656  -4.52398  -0.283724    1.13189   -0.547767    0.184084 
N -2.48557  -3.22264   0.306613   -1.42764    0.21887     0.641475 
C -3.75453  -2.71814   0.808991    0.186212  -0.276348   -0.711571 
C -1.37597  -2.42409   0.387575    1.44541    1.13391    -0.950639 
C -0.156675 -2.83098   0.964192   -0.783287   0.0442106  -0.0955033
C  0.992296 -2.08509   0.9227      0.502103   1.20673    -0.309684 
C  1.015    -0.821965  0.300696   -1.57268    1.65264    -1.00808  
C  2.0516    0.175808  0.0279954   1.87809   -1.45834     1.58034  
C  2.07214   1.49622  -0.183282   -1.83682    2.15229    -1.76704  
C  3.11883   2.4919   -0.556367    1.84499   -2.38075     1.78729  
C  3.21586   3.77362  -1.11153    -0.239642  -0.585994    0.467704 
C  4.40923   4.4891   -1.07619    -0.0334702 -0.00313029  0.282117 
C  5.52064   3.93476  -0.458351   -0.339662  -0.0506431   0.0350986
N  6.7268    4.6735   -0.299679    1.26324    0.69165    -0.894079 
O  7.73987   4.25266  -0.851632   -0.75435   -0.134548    0.554615 
O  6.68726   5.73288   0.294588   -0.289133  -0.217034    0.0614452
C  5.45613   2.65693   0.0713878   0.923648  -0.378876   -0.115272 
C  4.30251   1.94221   0.00784057  0.0296584  0.886695   -0.501266 
C -0.2014   -0.382286 -0.271782   -0.586425  -0.32747    -0.154829 
C -1.33493  -1.15644  -0.269884   -0.404365  -0.712144    0.717691 
H -2.24387  -4.46407  -1.36055    -0.230191   0.0710746  -0.240172 
H -3.24563  -5.21005  -0.098717   -0.129735   0.571642    0.190837 
H -1.51521  -5.00016   0.126619   -0.0744603 -0.267609   -0.0900373
H -3.57583  -1.97279   1.55554     0.178523   0.533335    0.337689 
H -4.44459  -2.31163   0.0602717   0.233539   0.0934624  -0.274553 
H -4.28276  -3.52613   1.2796     -0.245023  -0.556737    0.317671 
H -0.158171 -3.72888   1.54335     0.10928   -0.528602    0.0636149
H  1.8646   -2.45653   1.42375     0.321667  -0.0573738   0.091193 
H  3.00736  -0.309403  0.249268    0.19823    0.0575638  -0.527537 
H  1.15994   2.06795  -0.279042   -0.917008  -0.444418    0.117126 
H  2.35319   4.25406  -1.50601    -0.516916   0.174962   -0.37791  
H  4.50219   5.49499  -1.48032    -0.264771  -0.288904    0.0396662
H  6.34126   2.19275   0.479758    0.119588   0.177947    0.16616  
H  4.26054   0.964008  0.432999    0.221138  -0.0931324   0.126099 
H -0.239788  0.568667 -0.812376    0.0900687 -0.444475    0.299931 
H -2.24151  -0.814456 -0.743947   -0.0316887  0.0873279  -0.0436813
36
Energy=-233.351958582 Properties=species:S:1:pos:R:3:forces:R:3
C  5.83572  -1.3845     2.91778    1.23771    0.906744    1.04984   
N  4.66487  -0.726331   3.41794   -0.241454   0.0435933   0.304131  
C  4.50078  -0.327965   4.80784    0.287042  -0.905869   -0.376643  
C  3.6357   -0.498912   2.54355   -1.9305    -0.674341   -1.18272   
C  3.7825    0.181317   1.31861    0.233425  -0.12455     0.683606  
C  2.78719   0.288817   0.382654  -0.704358  -0.107001    0.3133    
C  1.51602  -0.273626   0.607767   0.201331  -0.0783906   0.784331  
C  0.395315 -0.150401  -0.280725  -0.0512542 -0.680675    0.0121997 
C  0.373427  0.546097  -1.4222     0.0356726 -0.0116424  -0.616161  
C -0.742029  0.607831  -2.32685   -0.36127    0.473786   -0.651042  
C -1.9918    0.0259483 -2.08203   -0.404479   0.441562   -0.624844  
C -3.05801   0.205946  -2.95842    0.0382307 -0.110707    0.175558  
C -2.89031   0.996581  -4.08582    0.0918355 -0.0788872   0.0322741 
N -3.97638   1.27892   -4.96069   -1.32138   -0.510447   -0.28075   
O -4.65935   0.339055  -5.3585     0.558222   0.354837    0.357349  
O -4.22914   2.43879   -5.22111    0.459475   0.00341592 -0.037556  
C -1.65519   1.55784   -4.3635     0.0361269  0.21885    -0.645551  
C -0.603055  1.35562   -3.52814    0.150349  -0.518573    1.14139   
C  1.33701  -0.948059   1.83812   -0.127177  -0.28708    -0.231293  
C  2.35353  -1.09453    2.74885    0.827619   0.690267    0.120217  
H  6.28829  -0.813284   2.10424   -0.103718  -0.0839129  -0.23558   
H  5.79983  -2.43722    2.63006   -0.690928   0.0300889   0.0170246 
H  6.54632  -1.3095     3.75263    0.217061  -0.263234   -0.221324  
H  4.14523   0.679933   4.85836   -0.375415   0.619206   -0.0630608 
H  3.85251  -0.963747   5.42228   -0.176529  -0.136793   -0.289588  
H  5.46405  -0.354521   5.28191    0.571166   0.0166439   0.215901  
H  4.69163   0.718792   1.15663    0.52571    0.031589   -0.201175  
H  2.97592   0.860055  -0.50504    0.0249608  0.0658748  -0.212436  
H -0.481562 -0.764763  -0.0537529  0.335091   0.34232     0.257961  
H  1.24695   1.07201   -1.78071    0.0319914  0.119317    0.207061  
H -2.16829  -0.505424  -1.17808   -0.0680388 -0.358117    0.373155  
H -4.04392  -0.217093  -2.77733    0.317805   0.0138018   0.0968048 
H -1.50123   2.10558   -5.28108   -0.16426    0.158794    0.00976814
H  0.340271  1.80576   -3.74473    0.403342   0.124386   -0.113194  
H  0.388274 -1.44903    2.0548     0.258979   0.304746   -0.180975  
H  2.20316  -1.64369    3.66505   -0.122382  -0.0296017   0.0120229 
36
Energy=-232.843262198 Properties=species:S:1:pos:R:3:forces:R:3
C  3.05774    -2.64311    4.83309   -0.0884855   -0.644859   -0.822651  
N  2.69503    -1.30273    4.48904    1.02483      0.435062    0.999203  
C  2.59184    -0.306253   5.5446    -0.100626    -0.218273   -0.431888  
C  2.47359    -0.947669   3.18506   -1.08819      0.116069   -1.69215   
C  3.38141    -1.20061    2.13786   -0.216738     0.170609    0.777294  
C  3.10285    -0.97096    0.815787  -0.946964     0.539753   -0.86364   
C  1.86355    -0.433255   0.418418  -1.78807      0.927228    1.17337   
C  1.23974    -0.106831  -0.865033   2.41123     -0.973266   -0.96063   
C  0.43128     0.867562  -1.29574   -0.171546    -0.899107    0.886036  
C  0.0172617   1.00446   -2.67067    0.035256     1.09351    -1.12096   
C -0.413624    0.0222194 -3.57066    0.0211755    0.564342   -0.0271738 
C -0.767436    0.343638  -4.87787   -0.070124     0.0388061  -0.0268021 
C -0.716546    1.6658    -5.29447    0.116328    -0.131194    0.315284  
N -1.1562      2.05355   -6.59108   -0.222846    -0.545436   -1.62399   
O -0.558865    1.59942   -7.56321   -0.191042     0.201236    0.818611  
O -2.14527     2.75302   -6.68835    0.318926     0.121747    0.383369  
C -0.265487    2.64968   -4.43066    0.0937981    0.580652   -0.451795  
C  0.113524    2.3342    -3.16476   -0.28027     -1.02621     0.613208  
C  0.939809   -0.154286   1.45261   -0.000157342 -0.162553    0.5588    
C  1.20711    -0.433471   2.76973    0.942882    -0.0188045   0.654725  
H  2.24149    -3.12561    5.37521   -0.0724774    0.0121392   0.320771  
H  3.98712    -2.80167    5.3839     0.0458601    0.462442    0.125968  
H  3.14917    -3.20292    3.89191    0.0662359    0.0488654   0.161547  
H  1.6253     -0.392687   5.99534   -0.733708    -0.00609244  0.701339  
H  3.35351    -0.324322   6.33298    0.0609741   -0.590667   -0.357819  
H  2.65611     0.670898   5.10371    0.00862252   0.51315    -0.344132  
H  4.37189    -1.50104    2.40304    0.379467    -0.390151    0.0861022 
H  3.86962    -1.15591    0.0892962  0.149124    -0.0628021  -0.29249   
H  1.74734    -0.70748   -1.62624   -0.452637     0.0186438  -0.373037  
H -0.00344874  1.58459   -0.613789   0.116115     0.0972305   0.0630994 
H -0.549154   -0.981013  -3.24541    0.101946    -0.553566    0.233083  
H -1.12676    -0.398606  -5.58761    0.127585     0.0395822   0.332918  
H -0.148217    3.6653    -4.7777    -0.189535     0.0555307  -0.0787332 
H  0.445266    3.1034    -2.50319    0.203431     0.275668    0.247072  
H -0.0593815   0.219606   1.20796    0.487545    -0.13838     0.0188931 
H  0.47307    -0.244603   3.53726   -0.0979176    0.0490966  -0.00280287
36
Energy=-233.179217225 Properties=species:S:1:pos:R:3:forces:R:3
C  1.53464   -1.84605     4.76615  -0.769774   0.733393    0.866439 
N  1.96425   -1.54217     3.43896   1.12271   -1.60578     1.73625  
C  3.36828   -1.48028     3.22446   0.346483  -0.692398   -0.516375 
C  1.05237   -1.22232     2.48809  -0.66104    0.251414   -1.87767  
C  0.384721   0.00761896  2.48857   0.119675  -0.465414   -0.343124 
C -0.456888   0.402624    1.47395   0.435838  -0.51758     0.50167  
C -0.701143  -0.42496     0.396636  0.104785  -0.828059   -0.44145  
C -1.55153   -0.128436   -0.725742 -0.239762  -0.239685   -0.442678 
C -2.25707    0.994433   -0.931368 -0.235378   0.626071   -0.0814551
C -3.18075    1.27936    -2.03498   0.774615  -0.0673454   0.390577 
C -3.56992    0.327787   -3.00084   0.397645  -0.168011    0.361159 
C -4.45765    0.621649   -3.99896  -0.44916   -0.169821   -0.634622 
C -5.0052     1.91911    -4.0822    0.350873  -1.06763     0.362712 
N -6.01223    2.20347    -5.0364   -0.0974917  0.36121    -0.537488 
O -6.48516    1.28442    -5.67462   0.026975  -0.341242    0.0643679
O -6.3427     3.36342    -5.20455   0.0658898  0.140728    0.255535 
C -4.57769    2.86463    -3.17382  -0.200353   1.06407     0.633995 
C -3.67192    2.57924    -2.16064  -0.385007   0.00528887 -0.677796 
C -0.0714139 -1.68505     0.395176  0.167393   0.0276928   0.192907 
C  0.827498  -2.06902     1.3856   -0.943109   0.251507   -0.484061 
H  0.754386  -2.60416     4.74706   0.0238044 -0.465367    0.0573458
H  1.0214    -0.937599    5.10617   0.0536934  0.0120581   0.831991 
H  2.33235   -2.14582     5.49456  -0.628409   0.38692    -1.00018  
H  3.97234   -1.95011     4.01867  -0.556728   0.210477   -0.193299 
H  3.6057    -2.00851     2.29958   0.299344   0.192902   -0.237813 
H  3.5972    -0.43775     3.16008   0.910593   0.774978   -0.254488 
H  0.614113   0.713899    3.2412    0.0588261  0.410553    0.814511 
H -0.902168   1.34659     1.57938  -0.520366   1.04363    -0.156228 
H -1.59528   -0.925936   -1.47328  -0.087175   0.205319    0.263058 
H -2.11175    1.81876    -0.215945 -0.285298  -0.376804   -0.395924 
H -3.12492   -0.659327   -2.94738  -0.197957   0.0860975  -0.021869 
H -4.75763   -0.144384   -4.73899   0.195575   0.61189     0.537091 
H -5.02828    3.85958    -3.1979    0.194558  -0.260243   -0.197438 
H -3.34085    3.38882    -1.52483  -0.0791844 -0.226196    0.117117 
H -0.351045  -2.3504     -0.422143  0.385042  -0.00558068  0.27987  
H  1.2343    -3.06526     1.30775   0.301875   0.100953    0.227367 
36
Energy=-231.66411552 Properties=species:S:1:pos:R:3:forces:R:3
C  2.37648   2.53507   4.00663    1.19841    0.519008   -0.326797 
N  2.0297    1.25395   3.47923    0.198983   0.715491    1.52233  
C  2.66665   0.106774  4.0266     0.241097   0.198537    0.248326 
C  1.18457   1.18847   2.4212    -1.51267   -1.0142     -1.51924  
C  1.59011   1.53987   1.1287    -0.604477  -0.249723    0.578218 
C  0.789554  1.37298   0.0218895 -0.680436  -0.150616   -0.072752 
C -0.485694  0.859125  0.143806  -2.50606   -3.03798     2.242    
C -1.55598   0.215078 -0.720875   1.16888    2.64229    -2.81768  
C -2.49435  -0.741832 -0.789257   1.48155   -0.814765    1.54359  
C -3.33842  -1.16768  -1.92162   -0.0632964  1.34615    -0.360745 
C -3.2933   -2.35098  -2.68816    0.710141   0.290008    1.02965  
C -4.17376  -2.59569  -3.70578   -0.486353  -0.269767   -0.795894 
C -5.16154  -1.63732  -4.01558    0.972213  -0.597354    0.601593 
N -6.14153  -1.91478  -4.99973   -0.548407  -0.422196   -0.541863 
O -7.22896  -1.38282  -4.89898    0.0657595  0.333299    0.177568 
O -5.87558  -2.71285  -5.88026    0.296266   0.0460172   0.178438 
C -5.16592  -0.455278 -3.30516   -0.844315   0.856362    0.345487 
C -4.27269  -0.193394 -2.27465   -0.353138  -0.353875   -0.903564 
C -0.930002  0.536409  1.44104    0.79625    0.343153    1.23123  
C -0.107285  0.645029  2.55808   -0.713504   0.52735    -0.64246  
H  1.85659   3.33557   3.48431   -0.362002  -0.122263    0.133055 
H  3.42632   2.65556   3.7106     0.421027   0.597523    0.645709 
H  2.25958   2.67027   5.11336   -0.0282628 -0.393846   -0.838644 
H  3.56852  -0.221202  3.48304   -0.109662   0.10156    -0.177882 
H  2.98541   0.344982  5.04269   -0.160785  -0.215462    0.0740429
H  1.9286   -0.666793  4.00961   -0.165907  -0.890942    0.231379 
H  2.58999   1.84566   0.971689   0.720961   0.501728   -0.0161214
H  1.19832   1.6701   -0.897399   0.302181   0.104231   -1.25435  
H -1.46041   0.923454 -1.54901   -0.648264  -0.693176   -1.23205  
H -2.63608  -1.37295   0.101847   0.21557   -0.0704746  -0.319361 
H -2.51496  -3.07116  -2.46273   -0.140191  -0.00857192  0.0287442
H -4.12705  -3.53658  -4.28627   -0.0522113  0.725879    0.417412 
H -5.95388   0.275133 -3.50305    0.274993  -0.190642   -0.160966 
H -4.30151   0.780293 -1.80519    0.0343287 -0.233932    0.142646 
H -1.96951   0.216107  1.51681    0.49554   -0.0476361   0.405449 
H -0.551633  0.399294  3.51003    0.385781  -0.0711701   0.203503 
36
Energy=-231.456821353 Properties=species:S:1:pos:R:3:forces:R:3
C  1.0201      5.37101   -0.502446  -0.240587   1.10256    0.106359  
N -0.00660712  4.63504   -1.16998    1.16899    0.674505   0.0370376 
C -0.628161    5.21102   -2.31155   -0.0655084 -0.786168  -0.384773  
C -0.396822    3.45399   -0.630687  -0.901806  -2.30402   -0.0530454 
C -1.17934     3.39342    0.52798    0.283838  -0.400847  -0.735205  
C -1.6844      2.21549    1.02914    0.0100012 -0.703612  -0.159731  
C -1.41772     1.01199    0.408138   2.34484   -2.68043   -2.90345   
C -1.72975    -0.476317   0.404277  -2.45885    1.02912    3.59952   
C -1.14165    -1.66185    0.18169    2.08661   -0.127263  -0.980528  
C -1.53401    -3.07006    0.409519  -1.41524    1.29891    0.34298   
C -0.748313   -4.24148    0.39318    0.391106   1.283     -0.407029  
C -1.24627    -5.45984    0.765077  -0.357403  -0.92108    0.210924  
C -2.59229    -5.56494    1.17413    1.42551    0.843319  -0.488574  
N -3.0805     -6.8026     1.65952   -0.878551  -1.16323    0.665538  
O -3.61785    -7.57009    0.886313   0.228298   0.310294  -0.222594  
O -2.97834    -7.02953    2.85159    0.252173   0.349185  -0.255499  
C -3.37509    -4.43031    1.13175   -1.01608    0.247782   0.467237  
C -2.88191    -3.18972    0.749517  -0.241662  -1.22505    0.0970635 
C -0.598046    1.04454   -0.73705    0.71831    1.47035   -0.58088   
C -0.132612    2.23571   -1.2856     0.0201077 -0.691994   0.567456  
H  1.05609     5.13869    0.559924   0.152607  -0.402477  -0.0206015 
H  0.639489    6.39954   -0.542068   0.748568   0.412145   0.0502594 
H  2.05289     5.3145    -0.934826  -0.774192  -0.11329    0.122842  
H -0.198003    4.90133   -3.27874    0.1443     0.0781851  0.0979937 
H -1.67704     4.91037   -2.32719   -0.0993483  0.184285  -0.0113428 
H -0.516218    6.2667    -2.18345   -0.258532   0.775285  -0.351527  
H -1.49072     4.29574    0.982716   0.0106457  0.741431   0.476895  
H -2.25945     2.2901     1.90333   -0.7931    -0.189822   1.00509   
H -2.66676    -0.447346   0.968121  -0.423379  -1.01423   -0.0698059 
H -0.149687   -1.65025   -0.296144  -0.0604069  0.163744   0.234321  
H  0.277387   -4.15871    0.0520589 -0.0212028 -0.0344213  0.14672   
H -0.607961   -6.36367    0.755668  -0.452499   0.709076  -0.00727114
H -4.40557    -4.4878     1.49001    0.225045  -0.0952301 -0.253786  
H -3.57262    -2.36024    0.685098   0.247615  -0.0786101  0.123893  
H -0.332946    0.0726739 -1.15431    0.0759736  0.833663  -0.325524  
H  0.511068    2.15077   -2.14728   -0.0761973  0.424929  -0.140955  
36
Energy=-231.942853833 Properties=species:S:1:pos:R:3:forces:R:3
C -5.15639   0.100084    -4.37968  -0.480603   -0.578046   -0.916967  
N -3.85034  -0.399693    -4.08319  -0.976973    0.644737   -0.85662   
C -3.16398  -1.18585     -5.04867   0.737222    0.194522    0.31203   
C -3.36642  -0.168236    -2.83812   1.7393      0.262847    1.8193    
C -3.84838  -0.855666    -1.71844   0.470208    0.627595   -0.431588  
C -3.29647  -0.723976    -0.464712  0.401787    0.468597    0.0732186 
C -2.23196   0.127433    -0.247683  3.34621     0.418455   -1.84441   
C -1.17242   0.266163     0.814135 -2.31234    -0.314826    2.27425   
C  0.135555  0.11408      1.07295  -1.06024    -0.823975   -1.51738   
C  0.806569  0.177034     2.37944  -0.220397    0.957646    0.163991  
C  0.581814 -0.660389     3.49211  -0.570652    0.00995493 -0.946877  
C  1.25621  -0.50395      4.67167   0.328525   -0.0410769   0.873276  
C  2.2067    0.530971     4.79674  -0.778149   -1.00716    -0.517761  
N  2.99279   0.628079     5.97068   0.321499    0.503386    0.6723    
O  2.65485   0.000966961  6.95463  -0.181676   -0.2496     -0.121809  
O  3.96186   1.36545      5.95792  -0.0479374  -0.0161016  -0.278056  
C  2.38131   1.38581      3.72871   0.887851    0.72204    -0.517556  
C  1.6973    1.24051      2.52895   0.217042   -0.154611    0.795895  
C -1.75644   0.860553    -1.35258  -0.486386   -0.0331938  -0.821322  
C -2.26825   0.689552    -2.63524  -0.221697    0.551439    0.996827  
H -5.89473  -0.270427    -3.67153  -0.141033    0.248728    0.421025  
H -5.39018  -0.425148    -5.31445  -0.532332    0.670529   -0.120246  
H -5.27956   1.20712     -4.50654   0.398722   -0.755116    0.144836  
H -2.33275  -0.671684    -5.55964  -0.145562    0.119077   -0.00572596
H -2.73187  -2.05375     -4.54786  -0.0250861  -0.246542   -0.125979  
H -3.91242  -1.46533     -5.7594   -0.00425074 -0.547611   -0.664549  
H -4.59701  -1.5902      -1.85228  -0.785927   -0.382413   -0.131936  
H -3.73875  -1.28923      0.30036  -0.190807   -0.6904      1.0557    
H -1.83586   0.600946     1.61694   0.689145   -0.146029    1.10965   
H  0.793279 -0.122127     0.222035 -0.144216   -0.0220453   0.404913  
H -0.169214 -1.43656      3.39838   0.138165    0.00918026 -0.0171749 
H  1.07205  -1.18039      5.5278    0.173929    0.525354   -0.629958  
H  3.14711   2.16212      3.79527  -0.322496   -0.125474    0.167168  
H  1.84517   1.98627      1.76002  -0.00836724 -0.256712   -0.0634749 
H -0.974568  1.58834     -1.13369  -0.0879085  -0.274383   -0.451177  
H -1.85427   1.31899     -3.40755  -0.124568   -0.268766   -0.303808  
36
Energy=-232.260934055 Properties=species:S:1:pos:R:3:forces:R:3
C -4.09086    5.15954   0.0234918 -0.928395   0.691809  -0.0766583
N -4.13139    3.91343   0.724792   1.0163     0.43607   -0.135308 
C -4.8999     3.79166   1.91474    0.233419   0.0625156  0.256463 
C -3.29775    2.93714   0.289074   1.00683   -2.23085   -0.131451 
C -1.91192    3.01457   0.467961  -0.643644  -0.296224  -0.330807 
C -1.05653    1.98766   0.140022  -0.542189  -0.128873  -0.13256  
C -1.5371     0.817299 -0.411767  -1.59328   -0.907414   1.4434   
C -0.846983  -0.476286 -0.539064   1.50338   -0.151178  -1.30819  
C -0.298383  -1.38795   0.278749  -0.145397   1.89113    0.739325 
C  0.662504  -2.45641  -0.0432573 -0.690599  -0.634172  -0.896241 
C  2.06933   -2.38336  -0.116218  -0.810858   0.900968   0.27726  
C  2.84104   -3.46636  -0.435972   0.679116  -0.654234  -0.270881 
C  2.22197   -4.70354  -0.712151   0.174023   1.24859    0.34587  
N  3.00861   -5.85711  -0.949718   0.627928  -0.580221   0.0205872
O  2.50624   -6.94802  -0.767632  -0.350961   0.0396251 -0.0568344
O  4.17223   -5.71223  -1.27831   -0.139773   0.297555  -0.0182772
C  0.844004  -4.75812  -0.699491  -0.884608  -0.858889   0.214556 
C  0.0504613 -3.66339  -0.382862   0.778218  -0.484485  -0.265635 
C -2.92485    0.733127 -0.638596   0.033608   0.280975  -0.0633697
C -3.80416    1.74125  -0.255292   0.797467  -0.310418  -0.735636 
H -4.15176    5.97536   0.740863   0.359337   0.377446   0.136007 
H -5.06606    5.16797  -0.479732   0.0755601  0.572602  -0.73301  
H -3.26637    5.36317  -0.708308  -0.662775  -0.728403   0.877418 
H -4.62212    2.94402   2.56338    0.0920845  0.185231  -0.614392 
H -4.75636    4.6967    2.50725   -0.26907    0.138985   0.169347 
H -5.91203    3.68416   1.58692   -1.16791   -0.0159054  0.420597 
H -1.50747    3.8494    0.975305   0.263954   0.857211   0.168784 
H -0.0367011  2.15614   0.318984   1.21674   -0.175059   0.244172 
H -0.711341  -0.583853 -1.61924    0.477147  -0.561902  -0.0123243
H -0.538739  -1.31249   1.35066    0.306878   0.0924596 -0.315403 
H  2.53705   -1.42336   0.0705951 -0.0146833 -0.117391   0.0808694
H  3.94413   -3.38866  -0.475724  -0.833182  -0.092295   0.0198621
H  0.353541  -5.72012  -0.865452   0.237668   0.245415  -0.16364  
H -1.02331   -3.77021  -0.452729   0.117367   0.136447   0.205772 
H -3.26408   -0.165327 -1.15493   -0.220881   0.226455   0.344797 
H -4.84457    1.59208  -0.498882  -0.098818   0.246431   0.295531 
36
Energy=-233.170215308 Properties=species:S:1:pos:R:3:forces:R:3
C -3.88515   2.22029    4.56415  -0.157224     0.660212   1.20823   
N -2.63302   1.53456    4.4824   -1.43914     -0.322073   0.194558  
C -1.77659   1.49256    5.6164   -0.0037656   -0.781181   0.0774295 
C -2.28245   1.04534    3.26761   1.25126     -1.40082   -1.46986   
C -1.87301   1.88286    2.22386   0.0213308   -0.589614   0.182509  
C -1.40266   1.40545    1.02193  -0.44587     -0.0769595  0.612373  
C -1.33212   0.0483473  0.780109 -0.402184    -0.98184    0.369444  
C -0.91371  -0.604384  -0.433921  0.402707    -0.270102  -0.467963  
C -0.714057 -0.0163521 -1.62357  -0.238716     0.246492  -0.264296  
C -0.339254 -0.669832  -2.88328   0.359301     0.207196   0.594923  
C -0.711632 -1.97656   -3.26222  -0.132613     0.248381   0.717431  
C -0.32833  -2.52847   -4.4535    0.0832391   -0.56624   -0.611769  
C  0.473373 -1.77953   -5.34035  -0.718827    -0.467134   0.857081  
N  0.797113 -2.30204   -6.61634  -0.110326    -0.144537  -0.573233  
O  1.5382   -1.66352   -7.33656   0.229242     0.244556   0.0955564 
O  0.27862  -3.34798   -6.96296  -0.032742    -0.0969338  0.261979  
C  0.886449 -0.525487  -4.94199   0.391747     1.14541   -0.329084  
C  0.508967  0.0420342 -3.7321    0.0967583   -0.493872  -0.651394  
C -1.77748  -0.813106   1.80184   0.0549925    0.179489   0.249626  
C -2.19789  -0.342053   3.04192  -0.00502697  -0.206723  -1.10459   
H -3.81103   3.22059    4.14248  -0.211799     0.266101  -0.471108  
H -3.97193   2.3878     5.64523  -0.735888    -0.0293214 -0.109371  
H -4.80248   1.71221    4.16772   1.04842      0.0919771  0.239541  
H -2.21931   1.02056    6.50949  -0.14427      0.112143  -0.200822  
H -0.888688  0.910237   5.36478   0.0317376    0.230038  -0.00752034
H -1.53967   2.51459    5.82312   0.663056     0.676183   0.649554  
H -1.81698   2.92459    2.39585  -0.240218     0.850875   0.162534  
H -1.12243   2.12562    0.31251   0.497237     0.601744  -0.910539  
H -0.695766 -1.67107   -0.327025 -0.24791      0.268526  -0.131345  
H -0.841905  1.07619   -1.67321   0.111695    -0.565339  -0.152061  
H -1.30502  -2.55657   -2.56454  -0.0395838    0.0809689 -0.14619   
H -0.642227 -3.55149   -4.73517   0.256399     0.781611   0.171015  
H  1.46824   0.0831377 -5.63814  -0.000343821 -0.333836   0.195906  
H  0.922326  1.00502   -3.46551  -0.265987    -0.0419543  0.0325824 
H -1.79244  -1.87395    1.55028   0.00629585   0.219484   0.425204  
H -2.54569  -1.08173    3.74615   0.0670164    0.257095   0.303668  
36
Energy=-231.49602735 Properties=species:S:1:pos:R:3:forces:R:3
C -5.85692    1.05062    3.40093   0.599578  -0.0678642  0.659432 
N -5.61028    0.657753   2.04995  -1.0017     0.61924    0.596571 
C -6.74519    0.493012   1.20959   0.190379  -0.253161  -0.599627 
C -4.35426    0.324715   1.66334   1.65702   -0.564316  -1.37223  
C -3.73668   -0.854731   2.09464   0.0234366  0.631286  -0.580552 
C -2.51161   -1.27219    1.62698   0.538491   0.256993  -0.469156 
C -1.81281   -0.517782   0.706258  0.791978   3.86581   -2.28016  
C -0.589212  -0.486591  -0.197586  1.08342   -3.7065     2.05866  
C  0.308239   0.366948  -0.714263 -1.69406    0.984253  -0.10208  
C  1.53497    0.102603  -1.48958   0.13365   -1.11769    0.49692  
C  1.80289    0.316471  -2.8579   -1.08268    0.290265   0.76595  
C  3.0162     0.0259557 -3.41839   0.999164  -0.276266  -0.524336 
C  4.04189   -0.513672  -2.61409  -1.49993    0.609672  -0.0597844
N  5.33701   -0.723725  -3.14727   1.25504   -0.311207  -0.890937 
O  6.20065    0.0928668 -2.89638  -0.313406   0.0479633  0.321485 
O  5.52715   -1.68562   -3.86947  -0.42727    0.122045   0.24739  
C  3.75888   -0.778327  -1.29054   0.740118  -0.0325382  0.849042 
C  2.52868   -0.493719  -0.712619  0.479463  -0.220783  -0.721533 
C -2.39702    0.694069   0.288532 -1.56714    0.560481   0.706941 
C -3.66135    1.09487    0.709572  0.832873  -0.0477083  0.0980984
H -6.12387    2.10537    3.41319  -0.473006   0.270793   0.140047 
H -4.87374    1.01437    3.8871   -0.323068  -0.226546   0.321005 
H -6.61077    0.46517    3.98893   0.548874   0.215096  -0.623601 
H -6.56967    0.706869   0.141956  0.211097   0.112215   0.424106 
H -7.06979   -0.547125   1.26911  -0.49398   -0.209278  -0.0632297
H -7.47978    1.16457    1.60051  -0.810105   0.240369  -0.0795602
H -4.27409   -1.51308    2.72367  -0.367049  -0.341839   0.727656 
H -2.14587   -2.17354    2.01974   0.644515  -1.09933    0.248858 
H -0.355832  -1.55524   -0.181696  0.838318  -0.14409   -0.973431 
H  0.0916585  1.44259   -0.621832  0.202192  -0.245143  -0.0945085
H  1.00196    0.705969  -3.47602   0.126725   0.0520568  0.033495 
H  3.20776    0.213104  -4.49204  -0.170628  -0.144691   0.801322 
H  4.55766   -1.15223   -0.645802 -0.22635   -0.0653319 -0.263074 
H  2.36468   -0.7853     0.315666 -0.0879057  0.245092  -0.106768 
H -1.78419    1.30992   -0.370309 -0.913674   0.0344562  0.236107 
H -4.00697    2.05292    0.353603 -0.444394  -0.0838022  0.0714801
36
Energy=-232.965599985 Properties=species:S:1:pos:R:3:forces:R:3
C -1.10079   -3.89546    4.24557   -0.847706     0.342832    0.220097  
N -0.514263  -3.86171    2.94289   -0.180047    -0.95874     2.1173    
C  0.491794  -4.82517    2.65868   -0.0914049   -0.573016   -0.161978  
C -0.811174  -2.83311    2.11115    0.0577254    1.10606    -1.91902   
C -0.350114  -1.53344    2.34945   -0.197438    -0.385275   -0.453127  
C -0.539292  -0.498003   1.46296   -0.209815    -0.707175    0.274999  
C -1.22609   -0.695958   0.28216   -0.518533    -0.725166   -0.293109  
C -1.49087    0.297418  -0.724788  -0.098559     0.918681   -0.897757  
C -1.139      1.59206   -0.693338   1.11486     -0.0721249   0.598001  
C -1.35681    2.69914   -1.64004   -0.587876    -0.263061   -0.38503   
C -0.674008   2.85604   -2.86437    0.148332    -0.600229    0.665511  
C -1.01961    3.81598   -3.77527   -0.066643     0.633581   -0.757205  
C -2.08879    4.6912    -3.49068    0.740788    -1.07671    -0.0171621 
N -2.53413    5.61184   -4.47025   -0.0694426    0.803069   -0.376968  
O -2.28712    5.38154   -5.63712    0.145379    -0.300238    0.00031534
O -3.11808    6.61588   -4.10434   -0.0804063   -0.223788    0.283214  
C -2.71578    4.57545   -2.26781   -0.883682     0.363024    0.593988  
C -2.36887    3.60912   -1.3328     0.275741     0.435433   -0.447933  
C -1.73472   -1.98714    0.0402324  0.12442      0.00506276  0.178888  
C -1.49706   -3.05412    0.901333  -0.385073     0.88878    -0.272583  
H -1.37689   -4.92423    4.46759    0.203514    -0.209105    0.276553  
H -2.06064   -3.37778    4.12311    0.140681     0.224222    0.537356  
H -0.526845  -3.46588    5.10746   -0.171352    -0.189677   -0.689426  
H  0.879017  -5.35428    3.54553   -0.27612      0.537847   -0.172976  
H  0.0693423 -5.58726    2.00175    0.266496    -0.283359   -0.338354  
H  1.28087   -4.28093    2.1848     0.899663    -0.146571   -0.514758  
H  0.263623  -1.35476    3.19166    0.263531     0.0810853   0.872353  
H -0.149047   0.433865   1.74543    0.424648     1.11197     0.0500777 
H -2.02788   -0.0845247 -1.59799    0.0176081    0.242989    0.240518  
H -0.510196   1.92286    0.147877  -0.420574    -0.103037   -0.100654  
H  0.163803   2.19795   -3.06505   -0.162412    -0.00832454 -0.0526532 
H -0.477195   3.91308   -4.73485   -0.433995    -0.0451687   0.708486  
H -3.5749     5.2155    -2.05383    0.352902    -0.0237837  -0.0892411 
H -2.86742    3.62065   -0.373321  -0.000708527 -0.283365   -0.140999  
H -2.34661   -2.09203   -0.856145   0.237694    -0.329061    0.244131  
H -1.95391   -3.9959     0.639822   0.267803    -0.187668    0.219147  
36
Energy=-232.219103395 Properties=species:S:1:pos:R:3:forces:R:3
C  0.219811   0.918196   5.72842  -0.175483  -1.10398    0.467982 
N -0.331862   1.57252    4.58564   0.166091   1.04073    2.02226  
C -0.861665   2.87563    4.79168   0.357909   0.341287   0.0979257
C -0.444843   0.907427   3.40969  -0.32207   -0.46789   -2.07228  
C -1.39435   -0.103111   3.2206    0.709111   0.436962  -0.181517 
C -1.60702   -0.712146   2.00502   0.443484   0.211404  -0.258491 
C -0.861421  -0.359234   0.898358  0.0269675  2.9599    -1.01789  
C -1.08496   -0.550239  -0.566565 -0.0320625 -2.67842    0.244218 
C -1.64418    0.0336353 -1.63767   0.324679   0.865367   0.892796 
C -1.8257    -0.519601  -2.98476   0.428099   0.0682351  0.323681 
C -1.17932   -1.68886   -3.43736   0.0677559  0.290047   0.620712 
C -1.41284   -2.21919   -4.67627  -0.109482  -0.576479  -0.751204 
C -2.32323   -1.58134   -5.54487   0.765015  -0.314811   1.21355  
N -2.64329   -2.1798    -6.78798  -0.587694  -0.393241  -0.982664 
O -2.55005   -1.51732   -7.80192   0.10176    0.307044   0.225113 
O -3.04773   -3.32844   -6.78423   0.319704   0.0737558  0.37145  
C -2.9083    -0.405531  -5.12402  -0.808306   0.633592  -0.325533 
C -2.67343    0.145487  -3.87118   0.277561  -0.338738  -0.376544 
C  0.128379   0.627394   1.07511   0.0748305  0.117814   0.519074 
C  0.310056   1.29113    2.2846    0.259307  -0.987763  -0.454626 
H  1.25996    0.658783   5.54218   0.468152   0.205414   0.170361 
H -0.296546  -0.0490561  5.77439   0.0106074 -0.162689   0.710994 
H  0.136459   1.45798    6.70744  -0.124958  -0.313543  -1.17792  
H -1.48752    2.97587    5.69426   0.0225473 -0.336624  -0.234852 
H -0.0303121  3.57237    4.91079  -0.0124834  0.532792  -0.0953154
H -1.44184    3.09009    3.91943  -0.391663   0.617847  -0.410687 
H -2.05462   -0.339226   4.01193  -0.325122  -0.327748   0.764634 
H -2.34601   -1.45628    1.9801   -0.928931  -0.762536  -0.384921 
H -0.662509  -1.55396   -0.670562 -0.255252  -0.305957  -0.909028 
H -1.96598    1.08114   -1.52975  -0.206168  -0.539084  -0.0157911
H -0.460774  -2.1589    -2.77553  -0.135983  -0.022156  -0.113251 
H -0.90301   -3.14435   -5.00579  -0.387789   0.693123   0.233263 
H -3.65007    0.0733278 -5.76746   0.357875  -0.0829887  0.0528208
H -3.12342    1.10065   -3.63779  -0.0367442 -0.201357   0.181643 
H  0.759159   0.822534   0.207388 -0.15997    0.334976   0.338746 
H  1.11335    2.0103     2.32414  -0.181297   0.185702   0.311293 
36
Energy=-232.796971878 Properties=species:S:1:pos:R:3:forces:R:3
C -6.58083    1.14258   -1.50934    -1.17068    0.297476    0.631962  
N -6.01128   -0.0792565 -1.03526    -1.01342    1.07917    -0.736432  
C -6.85829   -1.19363   -0.786075   -0.324249   0.0931235  -0.0214467 
C -4.6857    -0.0891322 -0.751193    2.21641   -1.04122     0.409304  
C -4.16942    0.53893    0.387887    0.0524456 -0.603233   -0.469912  
C -2.84771    0.445686   0.759622   -0.110944   0.0070826  -0.563658  
C -1.94833   -0.270854  -0.00382447  0.0804708 -0.259251   -1.63246   
C -0.507365  -0.41549    0.0949211   0.609672  -0.253247    1.39194   
C  0.362719   0.524447   0.495391   -0.0842732  0.325851    0.482779  
C  1.80215    0.376578   0.738298   -0.479499  -0.00731012 -0.0918325 
C  2.47931   -0.859511   0.680431   -0.719889   0.12151    -0.100371  
C  3.83095   -0.960785   0.863346    0.942984  -0.261671    0.236141  
C  4.58551    0.201607   1.12722    -1.34671   -0.82121    -0.411689  
N  5.99674    0.115087   1.20865     1.44102    0.343007    0.182154  
O  6.50287   -0.363702   2.20376    -0.420709  -0.204568   -0.019959  
O  6.65151    0.565144   0.285771   -0.456077  -0.0128721  -0.00800938
C  3.91362    1.40037    1.2433      0.329227   1.03633    -0.167473  
C  2.54096    1.51383    1.06624     0.465914  -0.411636    0.168338  
C -2.43761   -0.877773  -1.17713    -0.486003  -0.100559    0.0961337 
C -3.78332   -0.839591  -1.52931     0.953698   0.381668    0.18585   
H -6.11648    2.00975   -1.04427     0.357104   0.100709   -0.195762  
H -7.58969    1.11189   -1.07855    -0.263945   0.515176   -0.577013  
H -6.6291     1.29201   -2.61935     0.185741  -0.353407    0.700912  
H -7.01917   -1.42047    0.281192    0.257181   0.123392   -0.00930974
H -7.84043   -0.976837  -1.20938     0.121361  -0.29848    -0.134599  
H -6.38868   -2.02405   -1.26907    -0.139106  -1.02278    -0.201253  
H -4.83607    1.01691    1.05498    -0.594771   0.575843    0.34976   
H -2.57272    0.956743   1.6335      0.606528   0.402132    1.01139   
H -0.154482  -1.44264   -0.0361261  -0.0703542  0.369138   -0.312332  
H -0.0425654  1.52359    0.718818    0.293258  -0.416707   -0.22346   
H  1.88993   -1.75217    0.504202    0.191077   0.0906862  -0.0697177 
H  4.34288   -1.93986    0.801775   -0.383909   0.723478    0.0541893 
H  4.49081    2.31445    1.40087    -0.129921  -0.307942    0.13202   
H  2.07976    2.47767    1.23231    -0.0557424 -0.136518   -0.21421   
H -1.68867   -1.36187   -1.80453    -0.478874  -0.0494569   0.0220715 
H -4.05142   -1.31178   -2.46162    -0.37502   -0.0237014   0.105958  
36
Energy=-233.28603683 Properties=species:S:1:pos:R:3:forces:R:3
C -5.88023   -3.20657  -0.626382    -0.114905   0.240275   -0.31539    
N -4.5264    -3.46308  -1.04554     -1.21602   -0.604893   -1.26996    
C -4.24606   -4.88516  -1.19831      0.284709   0.184696    0.873153   
C -3.51099   -2.57392  -0.73473      0.907195  -0.507612    1.43042    
C -3.23284   -1.47008  -1.51755     -0.245889   0.697524   -0.560261   
C -2.3098    -0.5099   -1.13337      0.0133027  0.00018058 -0.735674   
C -1.52062   -0.700571  0.000600395  0.394367   0.899675   -0.256545   
C -0.495425   0.245738  0.423885    -0.208524   0.387023   -0.000776995
C -0.252546   1.47399  -0.0953468   -0.181541  -0.944206   -0.362491   
C  0.741533   2.44197   0.278222     0.369054  -0.897858    0.914762   
C  1.58478    2.17046   1.37824     -0.532814  -0.175954   -0.0444098  
C  2.496      3.08939   1.78867      0.369241   0.281221   -0.174464   
C  2.62986    4.29074   1.09008      0.213228   0.0479475   0.331532   
N  3.61246    5.20687   1.55207      0.61129    1.04862    -0.709146   
O  4.11907    5.08445   2.6478      -0.251853  -0.389344    0.160758   
O  3.93478    6.1027    0.77513     -0.24498   -0.270682    0.209923   
C  1.86032    4.58753  -0.0225362   -0.655728  -1.0572      0.115684   
C  0.925616   3.62633  -0.408225     0.0711124  0.850792   -0.259889   
C -1.72681   -1.8529    0.750222    -0.0075704 -0.661491   -0.0898932  
C -2.67698   -2.78916   0.400254    -0.466886   0.645088   -0.312712   
H -5.94443   -3.54557   0.382785    -0.535212  -0.253813    1.18563    
H -6.64655   -3.74944  -1.20773      0.579482   0.239169   -0.0938084  
H -6.11025   -2.15002  -0.639342     0.018664   0.283407   -0.160389   
H -3.37944   -5.0693   -0.573197     0.199323  -0.65114     0.276961   
H -5.0892    -5.58077  -0.888073     0.996394   1.07998    -0.592472   
H -3.89679   -5.00611  -2.21414     -0.349918  -0.581374   -0.434522   
H -3.74937   -1.3487   -2.47126     -0.0646986  0.0220359   0.405758   
H -2.15325    0.348795 -1.80646     -0.0714721 -0.522123    0.505615   
H  0.0612193 -0.077243  1.27852      0.192731  -0.191734    0.373524   
H -0.813367   1.67072  -0.980305    -0.316401   0.612823   -0.445402   
H  1.45423    1.24712   1.91711      0.132712  -0.0045976   0.0380416  
H  3.18516    2.91906   2.59179      0.0289636 -0.115664    0.333105   
H  1.94828    5.51689  -0.53938      0.140013   0.275266   -0.150072   
H  0.281314   3.80851  -1.24763     -0.0767918  0.192667   -0.264223   
H -1.08287   -2.0454    1.59232     -0.0296633  0.0225702   0.221469   
H -2.86921   -3.60753   1.076        0.0490891 -0.181276   -0.143833   
36
Energy=-231.744559804 Properties=species:S:1:pos:R:3:forces:R:3
C -6.41151   1.1626   -2.03847    -0.020405   -0.0268329  0.0883995 
N -6.05439   0.55192  -0.783881   -1.65527    -1.35371    0.762733  
C -6.84822   0.971008  0.367474   -0.12463     0.0347355 -0.612332  
C -4.76034   0.121114 -0.5428      1.20708     0.959863   0.705868  
C -4.31466  -1.12721  -0.932273    0.0413481  -0.574816  -0.226256  
C -2.98597  -1.50386  -0.812951    0.937471   -0.888477   0.248738  
C -2.07221  -0.677821 -0.158915    2.1338      3.49943   -0.0203201 
C -0.523288 -0.504724 -0.0323119  -1.01947    -3.64826    0.0700424 
C  0.497655  0.322767  0.299546   -2.45763    -0.161071  -1.03061   
C  1.88524  -0.012768  0.47083    -0.0246438  -1.16521    0.424983  
C  2.23239  -1.1927    1.16515    -0.684801    0.322299  -0.0904553 
C  3.53358  -1.47806   1.42718     0.513083   -0.049223  -0.323219  
C  4.53579  -0.621731  0.967352    0.0794595  -0.37163    0.172036  
N  5.87962  -0.985685  1.25012     1.25655     0.67721   -0.415205  
O  6.14496  -2.02154   1.82358    -0.455004   -0.0982728  0.0870754 
O  6.74823  -0.207569  0.86271    -0.341331   -0.206577   0.142486  
C  4.25279   0.52391   0.242372   -1.18825    -0.170562   0.173156  
C  2.90496   0.792732  0.00273496  0.614833    0.562891   0.0363311 
C -2.52767   0.545309  0.319445   -1.8575      0.580764   0.438657  
C -3.83745   0.947099  0.161538   -0.308645   -0.324133  -0.558056  
H -5.74035   1.98153  -2.16641     0.537925    1.06955   -0.583392  
H -7.43871   1.56649  -2.07916     0.437692   -0.482927   0.265162  
H -6.26762   0.480261 -2.86496    -0.0216187  -0.329844  -0.19705   
H -7.7795    1.26801  -0.10178    -0.535924   -0.120618   0.454278  
H -7.06104   0.194694  1.16938     0.716245    0.871007  -1.08954   
H -6.4001    1.88936   0.720135   -0.00764417  0.20229    1.04598   
H -5.02801  -1.84431  -1.34218     0.263415    0.330054  -0.0751488 
H -2.70619  -2.51247  -1.15841     0.0384694   0.625963   0.0994681 
H -0.339897 -1.55664  -0.0987221   1.67138    -0.898142  -0.130179  
H  0.224111  1.35279   0.275026    0.291079    0.893132   0.149036  
H  1.44542  -1.83149   1.52932    -0.0621142  -0.0729971  0.00383665
H  3.85374  -2.37686   1.91569    -0.0637471  -0.204341   0.283055  
H  5.01976   1.1889   -0.0864608   0.293916    0.105556  -0.14793   
H  2.6197    1.6793   -0.53162     0.0959855   0.259701  -0.193035  
H -1.85038   1.16647   0.881824   -0.0855865   0.187032  -0.109623  
H -4.10925   1.94903   0.454103   -0.215521   -0.0338256  0.151032  
36
Energy=-232.962580397 Properties=species:S:1:pos:R:3:forces:R:3
C -4.36495   4.19883    2.0508     0.520426  -0.367134   -0.0789333
N -4.52207   3.56657    0.765785  -1.28098    1.12239     0.404369 
C -5.91245   3.59193    0.328567   0.334087  -0.933021   -0.0123997
C -3.68272   2.54116    0.362931  -0.499053  -1.85334     0.384548 
C -2.47738   2.78049   -0.268366   0.444044   0.563102   -0.267389 
C -1.57855   1.76272   -0.54727    0.230326   0.194302   -0.45645  
C -1.92634   0.430631  -0.324468   1.40382    0.432681    1.10639  
C -0.951523 -0.674927  -0.428721   0.203408  -0.499491   -0.478197 
C  0.311541 -0.877132   0.0195834 -1.70069    1.58733    -0.721791 
C  1.20268  -1.95264   -0.322612  -0.599383  -1.22836     0.118783 
C  0.725418 -3.28168   -0.296055  -0.33035    0.738929    0.246024 
C  1.57293  -4.32042   -0.510362   0.526445  -0.254513   -0.615508 
C  2.91472  -4.06941   -0.803271  -0.339159  -0.168319   -0.314081 
N  3.74385  -5.19477   -1.05779    1.70786   -0.445444    0.271224 
O  3.36609  -6.12847   -1.73439   -0.584652   0.330369    0.13187  
O  4.86842  -5.1531    -0.564177  -0.456208   0.17056    -0.204183 
C  3.42427  -2.78429   -0.886921  -1.01224    0.247623    0.440713 
C  2.52829  -1.74186   -0.648362   0.698804   0.063154    0.154966 
C -3.17467   0.16801    0.227833  -0.495731  -0.00400478 -0.367011 
C -4.0548    1.17891    0.552369   0.644963   0.606064    0.0993825
H -3.32161   4.13236    2.26171    0.892374   0.11792     0.485002 
H -4.90343   3.71962    2.88765   -0.130024  -0.0606796  -0.317522 
H -4.63222   5.24596    2.0127    -0.263339   0.241341   -0.133879 
H -5.99137   2.80632   -0.414604  -0.427653  -0.284824   -0.11621  
H -6.69209   3.42471    1.13802    0.954315   0.390453   -0.808195 
H -6.00858   4.51717   -0.222093  -0.674622   0.473871    0.24379  
H -2.22293   3.79998   -0.563315  -0.0375111 -0.244364    0.326508 
H -0.631968  2.03608   -1.04139   -0.484281  -0.350265    0.392124 
H -1.41316  -1.42291   -1.03864    0.0151155 -0.875445   -0.285203 
H  0.69906  -0.0458379  0.562863   0.629157   0.38118     0.404692 
H -0.308118 -3.45741   -0.0492807 -0.0824663 -0.0247908   0.012717 
H  1.25622  -5.34406   -0.539277  -0.219062  -0.240064    0.15593  
H  4.45549  -2.59676   -1.08689    0.313598  -0.00744799 -0.157892 
H  2.86824  -0.72366   -0.673299   0.237761   0.209812   -0.0864405
H -3.48311  -0.857388   0.347286   0.02155   -0.147076    0.214199 
H -4.96199   0.925116   1.07765   -0.160656   0.117493   -0.171945 
36
Energy=-232.431016988 Properties=species:S:1:pos:R:3:forces:R:3
C -6.46111   1.84751    -0.420455   0.270287   0.142074   -0.384161  
N -6.0678    0.476066   -0.618823  -0.760749  -0.200909   -0.103006  
C -7.06896  -0.504629   -0.212519   0.599952  -0.140299   -0.20178   
C -4.73087   0.1248     -0.53219    0.900355  -0.723015    1.43394   
C -3.87188   0.22282    -1.60977    0.0315835  0.0882325  -0.697602  
C -2.50903   0.00165259 -1.48624    0.279751  -0.273454   -0.442723  
C -1.97436  -0.469743   -0.287501   0.596966   2.09161     0.100343  
C -0.516003 -0.497196    0.0192017  0.605058  -0.640766   -0.241794  
C  0.504669  0.389582    0.114339  -2.61154   -0.736865   -1.06913   
C  1.90569   0.0906592   0.245076   0.526254  -0.796584    1.14915   
C  2.33966  -0.719504    1.31752   -0.839424   0.455059   -0.315503  
C  3.6647   -0.921346    1.53367    0.937786  -0.183729   -0.400537  
C  4.60096  -0.360845    0.662789  -0.439319  -0.385861   -0.489761  
N  5.97331  -0.644597    0.898735   1.93947    0.674148    0.782703  
O  6.542    -1.5883      0.390501  -0.76906    0.0868027  -0.120436  
O  6.54919   0.148605    1.63984   -0.481188  -0.362762   -0.32498   
C  4.22768   0.403265   -0.430358  -0.92941   -0.28203     0.549972  
C  2.85894   0.60073    -0.614531   0.296437   0.486095   -0.141234  
C -2.8423   -0.65984     0.78154   -0.387758  -0.445583    0.00414247
C -4.19204  -0.395822    0.679711   0.0446575  0.59489    -0.725179  
H -7.42753   1.80372     0.0284997 -0.705707   0.463828    0.35298   
H -6.55666   2.42504    -1.35708    0.248632  -0.278301    0.110971  
H -5.80257   2.37654     0.254703   0.370065   0.243329    0.16407   
H -7.16052  -1.15492    -1.07534   -0.0862155 -0.700855    0.0164567 
H -6.85646  -1.13147     0.711014  -0.262082   0.945347   -0.88207   
H -7.98791   0.0639343  -0.184168  -0.383672  -0.434499    0.581535  
H -4.27484   0.476742   -2.59173    0.0935805  0.15422     0.375719  
H -1.8879    0.112199   -2.39005   -0.187782   0.00975961  0.687845  
H -0.312375 -1.54016     0.143031   0.792366  -0.6962      0.319246  
H  0.205603  1.39257    -0.0880311  0.214171   0.814403   -0.105686  
H  1.60449  -1.12764     1.99053   -0.0520486 -0.0652091   0.0406167 
H  4.04615  -1.55681     2.30804   -0.0990361 -0.101778    0.365821  
H  4.94664   0.850352   -1.0798     0.23328    0.0467002  -0.250775  
H  2.50719   1.20523    -1.42925    0.0694119  0.167029   -0.269653  
H -2.45578  -1.08298     1.6939     0.0868938  0.140947    0.214339  
H -4.79879  -0.456375    1.56939   -0.141965  -0.155769   -0.0838352 
36
Energy=-231.82760277 Properties=species:S:1:pos:R:3:forces:R:3
C -5.82793   0.465885  -3.53906   0.259566   0.710104  -0.0349752
N -4.48974  -0.0515121 -3.66864  -0.911178   0.27516   -1.13299  
C -4.41077  -1.22337   -4.53168   0.150784  -0.327761   0.911281 
C -3.58484   0.123348  -2.63479   0.387413  -1.39573    1.30102  
C -2.81572   1.26461   -2.5138   -0.084204   0.559936  -0.118349 
C -2.01313   1.4966    -1.40765   1.14613    0.261059   0.631928 
C -1.8453    0.510546  -0.43575   0.639677  -2.27871    0.672071 
C -1.01733   0.214514   0.819553  1.1047     3.27851   -0.885807 
C  0.223624 -0.304587   0.986206 -2.15244    1.17987   -0.978534 
C  1.10776  -0.0316304  2.09554   0.355154  -1.78145    0.511504 
C  1.78295  -1.17988    2.56508  -0.415187   0.222952  -0.266069 
C  2.59598  -1.10338    3.64967   0.671144   0.403636   0.557144 
C  2.79997   0.127647   4.27588   0.225915   0.325083  -0.642419 
N  3.70169   0.172796   5.37343   0.281052  -0.19336    2.0841   
O  4.81654   0.643954   5.28734  -0.44816    0.0193997 -0.641754 
O  3.25889  -0.280116   6.42644   0.112689   0.0641021 -0.64283  
C  2.19881   1.29231    3.82827  -0.353472  -0.858611  -0.727921 
C  1.36003   1.17442    2.71972  -0.433804   0.427126   0.147525 
C -2.54413  -0.681061  -0.590758 -0.728786  -0.516477  -1.26053  
C -3.38184  -0.899794  -1.6642   -0.517956   0.83957   -0.116552 
H -6.37711   0.0214194 -4.33801  -0.628573  -0.04682   -0.519799 
H -5.89841   1.56172   -3.65784   0.246256  -0.274406   0.176123 
H -6.30062   0.180589  -2.60925  -0.169662  -0.0239231  0.552602 
H -3.7518   -1.91216   -4.01492   0.0250488 -0.636785  -0.0696858
H -5.40033  -1.73847   -4.74719   1.25708    0.790737   0.167195 
H -3.85897  -0.898817  -5.40273  -0.326167  -0.199629  -0.769145 
H -2.83318   2.00685   -3.31371  -0.198804  -0.138242   0.363177 
H -1.43951   2.43736   -1.37893  -0.278525  -0.566858   0.158841 
H -1.41056   0.872641   1.56575   0.0522338  0.261749   0.949971 
H  0.492709 -0.995483   0.220289  0.759221  -0.294015  -0.305943 
H  1.59853  -2.1246     2.08188   0.0675204 -0.0817994 -0.0317214
H  3.1608   -1.93417    4.02347  -0.0385588 -0.387871   0.0583632
H  2.33766   2.22695    4.32399   0.132877   0.297831   0.0928699
H  0.844675  2.03674    2.34062  -0.0610781  0.31894   -0.0125065
H -2.37662  -1.47586    0.117117 -0.163572  -0.117455   0.081858 
H -3.98161  -1.79614   -1.67712   0.0356698 -0.115851  -0.260044 
36
Energy=-232.90698822 Properties=species:S:1:pos:R:3:forces:R:3
C  3.87362   -1.85502   -1.60497  -0.570852   0.147506  -0.4387    
N  3.56078   -0.543595  -1.09667   0.342148   0.762594  -0.542743  
C  4.66203    0.155155  -0.442163 -0.0135391 -0.884171  -0.318196  
C  2.26727   -0.250021  -0.698003 -0.700671  -0.0250893  1.77582   
C  1.30952    0.207512  -1.58233  -0.234323   0.12571   -0.736829  
C -0.0161476  0.370078  -1.21124  -0.0262147  0.442876  -0.389003  
C -0.403469   0.209852   0.118933 -0.699476  -0.486064  -0.887825  
C -1.80244    0.311942   0.535026 -0.585772   0.194287  -0.16319   
C -2.94353    0.0880668 -0.161387  2.69923    0.955535   0.580378  
C -4.27218    0.337652   0.340487 -1.13943   -1.0512     0.233833  
C -5.04718   -0.786524   0.701651  0.705252   0.142689  -0.5041    
C -6.35605   -0.641311   1.03178  -0.482274   0.427493   0.568453  
C -6.92573    0.633044   1.0576    0.0746321 -0.322135   0.312065  
N -8.28935    0.72451    1.44584  -1.29171    1.13552   -0.263643  
O -8.78013   -0.0530922  2.23751   0.552818  -0.283146  -0.134302  
O -8.9306     1.6456     0.945414  0.386382  -0.302751   0.17053   
C -6.19881    1.77297    0.757029  0.715035  -0.783433  -0.272441  
C -4.8607     1.5853     0.409801 -0.162064   0.453246  -0.117595  
C  0.569311  -0.163311   1.03913   0.375936   0.34309    0.213513  
C  1.88071   -0.373576   0.667789 -0.280359  -0.26462   -0.878759  
H  4.48681   -1.66959   -2.45765   0.673517  -0.270703  -0.926258  
H  2.99903   -2.43704   -1.94597   0.178868   0.536566   0.376381  
H  4.44403   -2.45175   -0.906461  0.0765778 -0.335838   0.476473  
H  5.39001   -0.637435  -0.309663  0.797274   0.23136    0.0941698 
H  5.13536    1.00812   -1.02474  -0.905843  -0.882482   0.622983  
H  4.3274     0.405654   0.554741  0.165493   0.818653   0.139161  
H  1.60194    0.454994  -2.60426  -0.0520877 -0.31615    0.256636  
H -0.722925   0.726937  -1.97807   0.300512  -0.269696   0.57041   
H -1.86875    0.617272   1.55823  -0.303577   0.021967   0.601106  
H -2.76704   -0.148454  -1.18573  -0.498345  -0.401839  -0.620281  
H -4.59663   -1.76377    0.657243  0.0472964 -0.0900237  0.0232281 
H -6.97803   -1.45426    1.34993  -0.0912121 -0.34042   -0.0511664 
H -6.64362    2.74287    0.754021 -0.184369   0.28114    0.101498  
H -4.25113    2.42746    0.141259  0.0495512  0.313385  -0.0138229 
H  0.299622  -0.229499   2.08016  -0.069524  -0.186048   0.140752  
H  2.56817   -0.766897   1.39992   0.151123   0.162192   0.00146331
36
Energy=-232.887377337 Properties=species:S:1:pos:R:3:forces:R:3
C -3.91591  -1.19809     4.76608   -0.29047      0.235045  -0.104583 
N -4.12601  -1.8725      3.5109    -0.95723     -0.335262   0.386406 
C -4.50957  -3.27012     3.67079    0.617272     0.409774  -0.609169 
C -3.43016  -1.47597     2.38093    1.58334     -0.849025  -0.527552 
C -3.86713  -0.446432    1.5699    -0.554549     0.473837  -0.145664 
C -3.10225   0.0380789   0.520261  -0.331014     0.181684  -0.425826 
C -1.91554  -0.598041    0.156771   0.716974     1.78173    0.870964 
C -0.925794 -0.0151823  -0.788284  -0.129155    -0.195758  -0.874675 
C -0.201871  1.12658    -0.885817  -1.84308     -0.880799   0.877481 
C  0.597017  1.59466    -1.98491    0.295223    -1.1862    -0.632295 
C  1.07936   0.667947   -2.93538   -0.231787    -0.0907579  0.692008 
C  1.89842   1.07585    -3.93836   -0.0460934    0.517542  -0.600136 
C  2.2283    2.42736    -4.05574   -0.306969    -0.214362  -0.302461 
N  3.05543   2.8001     -5.14921    1.29852      1.1938    -0.320518 
O  2.86755   2.37365    -6.26953   -0.380309    -0.427282   0.387161 
O  3.95891   3.59166    -4.89      -0.467761    -0.246073   0.0419659
C  1.74566   3.38408    -3.17829   -0.32104     -0.929972   0.579132 
C  0.917415  2.92771    -2.15258    0.386963     0.616456   0.060093 
C -1.50791  -1.69346     0.909239  -0.264698    -0.551078  -0.0851535
C -2.23972  -2.15124     1.98477   -0.451725     0.745664   0.168251 
H -3.37981  -1.88549     5.38052    0.588738    -0.435028   0.953252 
H -4.84823  -0.936227    5.29723    0.0960457   -0.0765518 -0.41368  
H -3.31168  -0.30828     4.65419   -0.000455627  0.252252  -0.193911 
H -4.67717  -3.63234     2.66261    0.147133    -0.39069   -0.156438 
H -3.76237  -3.94677     4.19504   -0.822655     0.801479  -0.275236 
H -5.48957  -3.22403     4.12468   -0.0315034   -0.46919    0.644901 
H -4.8464   -0.00122858  1.75407    0.390196    -0.0232483  0.143924 
H -3.51466   0.870622   -0.0727805  0.474432    -0.432349   0.315972 
H -0.868187 -0.736702   -1.57611    0.498485    -0.305913  -0.792325 
H -0.380256  1.80316    -0.0815885  0.15514      0.697188   0.446857 
H  0.830592 -0.373351   -2.81796    0.0311909   -0.0577821 -0.0528125
H  2.26102   0.422326   -4.70673    0.119409    -0.332846  -0.0656252
H  2.0194    4.41244    -3.25641    0.0522982    0.319684  -0.130834 
H  0.531987  3.61698    -1.42508   -0.0567652    0.320032   0.0802016
H -0.627541 -2.23382     0.602947   0.249343     0.0420364  0.0951654
H -1.82214  -2.93408     2.59805   -0.213444    -0.158049  -0.0348417
36
Energy=-232.356908204 Properties=species:S:1:pos:R:3:forces:R:3
C -3.39845     3.80178  -3.89275     0.259927  -0.25687    0.0657088  
N -2.19319     3.6865   -3.11224     0.923446   1.23326    0.448643   
C -0.998575    4.23491  -3.74786    -0.455004   0.268418   0.131824   
C -2.01181     2.64627  -2.21598     0.758886  -1.73177   -0.374453   
C -2.46854     2.70764  -0.913566   -0.537133   0.233259   0.308429   
C -2.40751     1.61654  -0.060749    0.419805  -0.385241   1.0181     
C -1.74766     0.450831 -0.449063    1.47469   -0.472501  -0.200733   
C -1.29471    -0.811113  0.235307   -1.33111    0.880865   2.38652    
C -0.480459   -0.926009  1.3128     -1.03528    0.809941  -2.61154    
C -0.341035   -2.1043    2.13026    -0.22057   -0.628521   1.08957    
C -1.18932    -2.23664   3.25175     0.227442   0.763234  -0.672054   
C -1.00299    -3.24754   4.13863     0.0742937 -0.901953  -0.000473676
C  0.00514716 -4.1871    3.91489    -0.478006  -0.0167198 -0.0601452  
N  0.126112   -5.2439    4.8568      1.31684   -1.05645    0.674641   
O -0.846855   -5.77561   5.34965    -0.244018   0.565345  -0.292433   
O  1.27312    -5.59349   5.12548    -0.431853   0.214969  -0.271703   
C  0.834871   -4.13019   2.80742    -0.505318   0.925622  -0.0501972  
C  0.623503   -3.07123   1.9241      0.48655   -0.270876   0.0587262  
C -1.20296     0.406827 -1.72722     0.152323   0.826383  -0.731379   
C -1.30203     1.47145  -2.59821    -0.923433   0.316486   0.121889   
H -3.98209     2.94643  -3.63741    -0.739558  -0.63074    0.05464    
H -3.25649     3.79116  -4.98804     0.289333   0.0273665  0.350632   
H -3.96045     4.68395  -3.6183     -0.114774   0.476616  -0.00714846 
H -1.33791     5.21902  -4.05132     0.41051    0.551387  -0.0384678  
H -0.0579978   4.33794  -3.11881    -1.43647   -0.53093   -0.662477   
H -0.881906    3.67687  -4.66629     0.994466  -0.241266  -0.420976   
H -2.88623     3.64351  -0.538356   -0.101934  -0.353765  -0.23473    
H -2.80472     1.74095   0.959863    0.251989  -0.263829  -0.552798   
H -1.96545    -1.61136   0.00230524 -0.138129  -0.655042  -0.134278   
H  0.190499   -0.10431   1.41768     0.381409   0.422023   0.721994   
H -1.94904    -1.49175   3.41894    -0.089766   0.0590638 -0.0045845  
H -1.64042    -3.416     4.98379    -0.190101   0.16198    0.255532   
H  1.62009    -4.83584   2.65226     0.173319  -0.311432  -0.0286172  
H  1.25081    -2.95765   1.0601      0.21502   -0.129131  -0.194209   
H -0.636001   -0.461575 -2.01925    -0.0146117 -0.139448  -0.127203   
H -0.958173    1.34286  -3.61239     0.176827   0.24026   -0.0162495  
36
Energy=-232.937736757 Properties=species:S:1:pos:R:3:forces:R:3
C -6.7849   -0.669138   0.137391   0.35796      0.543405  -0.089491  
N -5.88884  -1.23811   -0.836969   0.467287    -0.216886  -0.23472   
C -6.32297  -2.51593   -1.39323    0.118389     0.293863  -0.0467604 
C -4.52633  -1.01229   -0.732799   1.26573     -1.11895    0.893409  
C -3.91947   0.0998888 -1.28362   -0.0532776    0.709242  -0.355223  
C -2.58291   0.393534  -1.06247    0.000639212  0.286583  -0.521213  
C -1.76279  -0.508555  -0.385191   0.148574     1.43363    0.536573  
C -0.374652 -0.184968  -0.0340616  0.490526    -0.0924015 -0.0871654 
C  0.222663  0.977634   0.324781  -1.38094     -0.761182  -1.08022   
C  1.62285   1.24052    0.515514   0.446275    -1.14983    0.422956  
C  2.4683    0.203927   0.968857  -0.780856     0.123371  -0.0235671 
C  3.77552   0.452013   1.23869    0.738594     0.400129  -0.148389  
C  4.29609   1.72939    1.02305   -0.0263512    0.145959  -0.712536  
N  5.68133   1.93654    1.2642     1.25803      0.193759   1.39665   
O  6.45283   2.29644    0.399595  -0.708565    -0.0135153 -0.261204  
O  6.03605   1.75056    2.42593   -0.232138    -0.145192  -0.473027  
C  3.52205   2.76962    0.536263  -0.821204    -0.862174  -0.0459611 
C  2.18066   2.48239    0.282269   0.189234     0.698535   0.207618  
C -2.34073  -1.67699    0.0975886 -0.121304    -0.5056    -0.362123  
C -3.68057  -1.95297   -0.0771282 -0.146154     0.887514  -0.0296497 
H -7.63434  -0.362111  -0.429756  -1.02487      0.442166  -0.224683  
H -6.39222   0.223614   0.655776   0.183412    -0.532352  -0.378161  
H -7.11691  -1.38757    0.874277   0.0404437   -0.332035   0.483819  
H -6.7009   -2.24121   -2.37171    0.000919505 -0.415974  -0.629128  
H -5.55381  -3.34467   -1.50533   -0.879789     1.16892    0.470775  
H -7.19687  -2.77171   -0.810635  -0.025941    -0.919259   0.143455  
H -4.50503   0.768015  -1.91752    0.0507282   -0.1217     0.390553  
H -2.1753    1.30669   -1.52606   -0.0932774   -0.570128   0.414315  
H  0.219285 -1.07084   -0.117961   0.576749    -0.426316   0.148914  
H -0.444569  1.80896    0.316335  -0.178629     0.790158   0.147649  
H  2.04526  -0.77017    1.14817    0.0363458   -0.0733641  0.00244604
H  4.46827  -0.305337   1.5477     0.00856885  -0.302436   0.231721  
H  3.91719   3.75079    0.395772   0.180998     0.266366  -0.133268  
H  1.52287   3.25352   -0.0720979 -0.0396347    0.312885  -0.100161  
H -1.70838  -2.41227    0.567014   0.0490278   -0.0383908  0.24679   
H -4.09752  -2.81936    0.411592  -0.0954956   -0.0987941 -0.200994  
36
Energy=-231.54179666 Properties=species:S:1:pos:R:3:forces:R:3
C -3.77328    5.23724   0.170485  0.346547   -0.482856  -0.377936 
N -3.91839    4.03316   0.948239 -1.62978     1.73472    0.323756 
C -4.109      4.3208    2.36436   0.891581   -0.0784165 -0.013362 
C -3.33344    2.84425   0.545021  1.74855    -0.448058   0.795286 
C -3.96238    1.96973  -0.320023 -0.375923   -0.0863027 -0.421045 
C -3.32199    0.850348 -0.82836   0.159528   -1.32084   -0.43919  
C -2.05578    0.489478 -0.368419  3.17323    -0.36807    1.80709  
C -0.889827  -0.530941 -0.565619 -3.49337    -0.984381  -2.07389  
C -0.0934761 -1.34234   0.172389 -1.36983     1.98454   -1.1743   
C  0.526796  -2.54036  -0.346274  0.694227   -0.11737    1.20019  
C  0.960815  -3.44486   0.647881 -0.105036    0.700069  -0.0691424
C  1.68536   -4.54199   0.309441  0.0291353  -0.872934  -0.59044  
C  1.96346   -4.79992  -1.03418   0.0100282   0.4411    -0.235095 
N  2.7094    -5.96389  -1.36285   0.322834   -1.97461    0.15761  
O  3.86991   -5.89869  -1.71104  -0.30699     0.596171  -0.0880098
O  2.12461   -7.03538  -1.22158   0.103685    0.754225  -0.0277617
C  1.52247   -3.97045  -2.05186  -0.348243    0.648751   0.999939 
C  0.792039  -2.84589  -1.66691   0.0709715   0.0345358 -0.591725 
C -1.44629    1.31252   0.571487 -0.870481    1.47431    1.23667  
C -2.05788    2.45398   1.04573  -0.390362    0.395106  -0.65502  
H -3.75569    4.90556  -0.842994  0.0698913   0.0384065 -1.04006  
H -2.84639    5.81123   0.347481 -0.069346   -0.162706   0.24021  
H -4.62374    5.89389   0.292557 -0.220925    0.0979681  0.217509 
H -3.15027    4.09978   2.8201    0.326187    0.3546     0.838678 
H -4.40082    5.393     2.60152   0.156974   -1.56782   -0.573606 
H -4.78452    3.56416   2.73815  -0.594712    0.232132   0.358503 
H -4.99714    2.15896  -0.610839  0.413664    0.0763777 -0.0781816
H -3.88692    0.208295 -1.52372   0.457808    0.280058   0.324537 
H -1.10451   -0.794988 -1.5799    0.591806   -0.959358  -0.954411 
H  0.10813   -0.955877  1.14521   0.181079   -0.699031   0.841419 
H  0.754054  -3.21977   1.68063  -0.0133329  -0.0391666  0.0900291
H  2.00607   -5.27909   1.01853   0.121393   -0.0260914  0.358349 
H  1.75761   -4.15744  -3.07574   0.0285255  -0.102306  -0.31299  
H  0.444274  -2.15055  -2.40751   0.00927343  0.0584366 -0.31507  
H -0.496407   1.01409   0.983209  0.0438487   0.326414   0.0350243
H -1.49569    3.11178   1.68961  -0.162433    0.0624054  0.206443 
36
Energy=-232.648095407 Properties=species:S:1:pos:R:3:forces:R:3
C  3.62572    -1.64508   2.41671  -0.497509    0.325271  -1.27823  
N  2.33563    -1.44239   3.07359   3.23975    -2.49544    1.61091  
C  2.57949    -0.994611  4.42376  -0.448401    0.0491821 -0.144518 
C  1.23191    -1.11025   2.36337  -1.27438    -0.71059   -0.568987 
C  1.00526     0.172017  1.91979  -0.692825    0.0715888  0.376839 
C -0.00802317  0.438043  1.05967  -0.865233    0.727424  -0.806401 
C -0.911102   -0.549009  0.609582  0.782959    0.988648   0.654054 
C -1.96497    -0.248654 -0.302875 -0.503324    0.284379  -0.248299 
C -2.28124     0.893672 -0.947917  0.796765    0.0301182  0.465183 
C -3.35954     1.1057   -1.861    -0.66806     0.915232  -0.294761 
C -4.14545     0.109354 -2.43769   0.00154286 -1.35836    0.611784 
C -5.13428     0.384401 -3.3351   -0.462975    1.53959   -1.42346  
C -5.39369     1.73595  -3.74874   1.11701    -0.430179   1.70506  
N -6.3217      2.0954   -4.74748  -0.488227   -1.58537   -0.0725046
O -6.7764      1.19946  -5.43509   0.0841928  -0.460733  -0.186845 
O -6.66733     3.23411  -4.85989  -0.0431277   1.56655    0.0532549
C -4.71493     2.77506  -3.07385   0.391201   -1.2544    -0.172012 
C -3.68648     2.44128  -2.20196  -0.552041   -0.659249  -0.583236 
C -0.766223   -1.81289   1.17112   0.803632    0.0346864  0.0997543
C  0.297064   -2.09424   2.03117  -0.0797126   0.033252  -1.36422  
H  3.51205    -2.21739   1.4915   -0.112067   -0.382058   0.189336 
H  4.45176    -2.08871   3.01837  -1.06431     0.430161  -0.240073 
H  3.8402     -0.644076  2.05999   1.25285     0.422571  -0.127201 
H  1.94873    -1.60196   5.01357  -0.633984   -0.849253   1.29736  
H  3.61068    -1.0891    4.79536  -0.499906    0.195367  -0.574374 
H  2.18284    -0.016019  4.51132   0.0888298   1.48086    0.47687  
H  1.51996     0.959746  2.38122   1.00861     0.970958   0.0847742
H -0.101915    1.46808   0.710562 -0.137852   -0.334348   0.0013574
H -2.63578    -1.06228  -0.395172 -0.603162   -0.795475  -0.378899 
H -1.67122     1.77411  -0.768253  0.0145371  -0.0696665 -0.0720254
H -3.99492    -0.946024 -2.12593  -0.0387384   0.813114  -0.369276 
H -5.67094    -0.384892 -3.86407  -0.110818   -0.148419   0.131164 
H -4.96858     3.78254  -3.3338    0.100392    0.295994   0.048794 
H -3.07279     3.19676  -1.79835   0.3557      0.833917   0.44593  
H -1.39946    -2.60684   0.835844 -0.343822   -0.288094   0.0731251
H  0.486891   -3.13177   2.21655   0.0824948  -0.187227   0.579779 
36
Energy=-231.824954106 Properties=species:S:1:pos:R:3:forces:R:3
C -6.54643   1.93654   0.358475   0.38      -0.15292     0.940456  
N -5.30063   2.70271   0.331315  -2.04693    1.03697    -0.786159  
C -5.39218   3.95712   1.0428    -0.287041  -0.880944   -0.0656792 
C -4.11865   2.05038   0.229755   1.53696   -0.574916   -1.34204   
C -3.51553   1.45518   1.31341    0.609749   0.639923   -0.226146  
C -2.43262   0.656327  1.15072    1.62867   -1.02782     0.0210657 
C -1.8316    0.425477 -0.105415  -1.4158    -0.329043    0.0109138 
C -0.921283 -0.709455 -0.336715   2.59538    1.14656     0.404505  
C  0.387506 -0.496365 -0.0863535 -0.136434   1.00584     2.25995   
C  1.57623  -1.34152   0.0268839 -0.411342  -1.82209    -2.60547   
C  2.46355  -1.7494    1.02148   -1.08428    0.981215    1.37949   
C  3.49722  -2.60359   0.775159   1.22395   -0.577076   -1.90152   
C  3.73224  -3.10708  -0.550106  -1.83174    0.867381    1.22018   
N  4.83594  -3.92539  -0.869748  -0.297095  -0.0827295  -1.24696   
O  4.81012  -4.44996  -1.96812   -0.12151   -0.250888   -0.277653  
O  5.76789  -4.02626  -0.128094   0.719793   0.0792872   1.31573   
C  2.76668  -2.82894  -1.54322    0.572663   0.543242    0.948024  
C  1.75852  -1.91825  -1.25416    1.36316   -0.854537    0.556439  
C -2.35625   1.14152  -1.17581   -0.634599  -0.131809    0.443788  
C -3.4914    1.93815  -1.01383    0.231582  -1.06244    -0.0105326 
H -6.3776    0.867646  0.517939   0.248009  -0.00931165 -0.462766  
H -7.26513   2.06867  -0.482447   0.736192   0.243921    0.466938  
H -6.93458   2.26792   1.31492   -1.22293   -0.153017    0.0305154 
H -6.39138   4.23469   0.844857  -1.25144    0.801829    0.154665  
H -5.24061   3.93266   2.1322     0.288565  -0.112629   -0.126378  
H -4.79977   4.68173   0.546179   1.03122    0.642085   -0.0981878 
H -3.80237   1.75789   2.27489   -0.682454  -0.141753    1.18253   
H -2.03284   0.177799  2.04674    0.0805768 -0.0682924  -0.356861  
H -1.1859   -1.62157  -0.804168  -0.75889   -0.600878   -0.00756421
H  0.690917  0.47991   0.280249  -0.497975   0.423358    0.22013   
H  2.30213  -1.40393   2.06468    0.147659  -0.151764   -0.786823  
H  4.24769  -2.83699   1.51132   -0.11312   -0.0782264   0.214037  
H  2.90837  -3.27021  -2.5087    -0.0937296 -0.00989393 -0.293839  
H  1.11425  -1.58615  -2.01895   -0.567879   0.00281758 -0.760135  
H -1.96313   0.974275 -2.15623    0.208073   0.0725148  -0.350013  
H -3.97814   2.24795  -1.91603   -0.147013   0.586017   -0.0646442 
36
Energy=-231.305353019 Properties=species:S:1:pos:R:3:forces:R:3
C -5.6905    -3.08754   -1.15067     0.366077   -0.713115    0.700188  
N -4.29744   -3.39427   -1.48856    -1.68845    -1.3865     -0.575514  
C -4.16984   -4.22295   -2.66691    -0.233901    0.884639   -0.29414   
C -3.34952   -2.47498   -1.18977     1.6079      0.566774    1.28909   
C -3.19144   -1.32165   -1.92269     0.816529   -0.324166   -0.273592  
C -2.36292   -0.337773  -1.49508     0.663839    0.886651   -0.00620135
C -1.58442   -0.446238  -0.322656   -1.93061     2.3443     -0.479239  
C -1.153      0.938508   0.151369    2.67934    -2.33546     0.985103  
C  0.0283148  0.90656    0.802893    2.00988    -1.89203     1.67824   
C  1.11149    1.78059    1.30246    -2.33633     2.89702    -1.50636   
C  2.08975    1.76642    2.29529    -0.0335321  -2.04276     0.165555  
C  2.79315    2.88039    2.6461     -0.214938    2.18302    -0.312439  
C  2.5313     4.1428     2.01143    -0.708399   -1.87218    -0.739604  
N  3.13416    5.35857    2.39406     1.21698    -0.771815    0.735922  
O  4.01057    5.30918    3.23771     0.113227   -0.250895    0.40701   
O  2.81414    6.37613    1.85469    -0.756064    1.05306    -0.779553  
C  1.6531     4.15618    0.904838    0.11616    -0.651778    0.91231   
C  0.928366   3.00675    0.616944    1.37374     1.03083     0.886347  
C -1.63876   -1.6691     0.337178   -0.287761    0.485523   -0.0731806 
C -2.51659   -2.66948   -0.0848095   0.00565886  1.05054     0.37469   
H -6.31527   -3.92067   -1.4854      0.0129252   0.249143   -0.191828  
H -6.17437   -2.12911   -1.44801     0.746898   -0.395133    0.0547211 
H -5.64346   -3.23327   -0.0774445  -0.665512    0.737639    0.544092  
H -5.15043   -4.16036   -3.0531     -0.969953   -0.241603   -1.43431   
H -3.4599    -3.9268    -3.45344     0.0542125   0.00170839  0.58911   
H -4.06037   -5.22817   -2.35037     0.757166   -1.14146     0.139514  
H -3.59064   -1.28511   -2.89101    -0.987539    0.331703   -0.950638  
H -2.32094    0.570095  -2.09979     0.101873   -0.111821    0.318858  
H -1.59605    1.8865    -0.00834345 -0.863058    0.0517975  -0.650824  
H  0.437992  -0.0596808  1.08238    -0.562145   -0.887383   -0.430322  
H  2.34117    0.805662   2.79271    -0.321852    0.709185   -0.224006  
H  3.47097    2.90153    3.48261     0.142869   -0.186952   -0.0175533 
H  1.52112    5.08531    0.388876   -0.173167    0.178082   -0.201409  
H  0.165164   3.03392   -0.109046   -0.365338    0.24921    -0.76243   
H -1.09862   -1.79101    1.25212     0.238964   -0.13953     0.317601  
H -2.68502   -3.46742    0.609311    0.0743173  -0.546234   -0.195219  
36
Energy=-231.547232076 Properties=species:S:1:pos:R:3:forces:R:3
C -3.15444   0.285985  -5.25358   0.987461    0.0583421 -0.35226   
N -2.77032   1.41183   -4.39693  -0.734842   -0.0218721 -3.95105   
C -3.51771   2.58543   -4.78156   0.390776    0.0039045  0.913906  
C -2.37312   1.14521   -3.13041   1.37801     0.163953   1.3085    
C -3.26415   0.798079  -2.14152   0.236028    0.776178   0.349108  
C -2.82476   0.359814  -0.936459  0.172588   -0.372308   1.28666   
C -1.45574   0.279183  -0.602239 -1.59992    -2.07029   -0.351495  
C -1.16089  -0.664731   0.544168  2.1865      2.83872    0.96704   
C -0.341279 -0.110115   1.46158   1.09774     0.232975  -1.14663   
C  0.29567  -0.505981   2.71273  -1.5544     -1.22711    1.77607   
C  1.38297  -1.34805    2.93995   0.666414    0.254501  -1.53634   
C  1.66548  -1.86335    4.17017  -1.14341    -0.381889   2.24144   
C  0.822928 -1.57327    5.29758   0.0744339   1.52303   -2.18618   
N  0.991079 -2.13257    6.581     0.509406   -1.67695    0.0216654 
O  0.878098 -3.34177    6.66659  -0.10492    -0.178211  -0.330043  
O  1.27357  -1.44299    7.51558   0.00718618  1.21204    0.638474  
C -0.196384 -0.609537   5.12975   0.933531   -0.814239  -0.55895   
C -0.472137 -0.149267   3.84858   0.936217   -0.680822   0.164402  
C -0.564148  0.765634  -1.55205  -0.42415    -0.422024   0.0566427 
C -1.01485   1.18593   -2.80491   0.00331472 -0.832184   0.545763  
H -3.47402   0.685092  -6.22056  -0.299542   -0.0164134  0.287901  
H -3.88362  -0.48825   -4.92193   0.47893     0.657999   0.239344  
H -2.16883  -0.11179   -5.46714  -0.0133238  -1.22926   -0.115352  
H -3.10733   3.35963   -4.19264   0.5449      1.37474    0.498701  
H -3.48176   2.88766   -5.83878   0.120897   -0.618105   0.41463   
H -4.50064   2.44681   -4.41105  -1.7014      0.201298  -0.226346  
H -4.27686   1.03228   -2.27532  -1.32295    -0.292537  -0.34453   
H -3.58489   0.0557819 -0.214357  0.363154   -0.042779  -0.0182736 
H -1.4885   -1.65596    0.719155 -0.751541   -0.383039  -0.484048  
H  0.101072  0.857042   1.24136  -0.417174    0.41999   -0.393166  
H  2.07416  -1.57666    2.1011   -0.642412    0.0389323  0.573197  
H  2.43675  -2.59749    4.33078   0.212009    0.073808  -0.131307  
H -0.771374 -0.341821   5.99268  -0.286341    0.190921   0.0650027 
H -1.31682   0.457027   3.67771  -0.734073    0.647009   0.00581303
H  0.486308  0.692     -1.36535   0.411816    0.0700801  0.0705437 
H -0.262271  1.30271   -3.55781   0.0190886   0.52162   -0.298819  
36
Energy=-231.61365667 Properties=species:S:1:pos:R:3:forces:R:3
C -6.70075  -1.2015     0.342309   -0.0415036  0.952686   0.507539 
N -6.08466  -0.0186421 -0.259951   -1.50172   -1.23385   -1.65936  
C -6.91653   1.16435   -0.236368    0.555651  -0.231067   0.608298 
C -4.73416   0.0718776 -0.289408    1.67379   -0.197403  -1.33073  
C -4.00269   0.464591   0.807432    0.203354   0.554899  -0.540683 
C -2.6505    0.370347   0.807637    1.92496    0.20205    0.200354 
C -1.91277  -0.0785256 -0.308911   -1.00257   -0.0496677  0.198364 
C -0.506879 -0.412995  -0.289958    1.67877    1.60605    0.396049 
C  0.434901  0.444708   0.155478   -0.812514   1.35707    2.48246  
C  1.87135   0.402493   0.45589     0.644172  -2.15142   -2.68295  
C  2.73551   0.707667   1.50614    -1.696      0.411902   1.11271  
C  4.08555   0.540351   1.41572     1.71565   -0.072212  -1.92017  
C  4.6847    0.0571704  0.202202   -2.53172   -0.359615   0.607644 
N  6.07415  -0.0611832 -0.00676599  0.946436   1.2033     0.778536 
O  6.72536   0.964847   0.0671355  -0.21888    0.333177   0.0526882
O  6.57324  -1.12978   -0.201076   -0.0536521 -1.31383   -0.445352 
C  3.82562  -0.397359  -0.823142    0.212163   0.819956   0.95987  
C  2.46198  -0.163177  -0.70087     1.60686    0.103806   0.699653 
C -2.64509  -0.338013  -1.46221    -0.754358  -0.310767   0.503499 
C -4.03973  -0.272502  -1.45204     0.883308  -0.753415   0.379614 
H -6.0823   -1.64259    1.12934     0.401208  -0.113273  -0.339262 
H -7.06875  -2.01249   -0.32703     0.299212   0.846185   0.147522 
H -7.48997  -0.70903    0.898956   -0.941932  -0.817425   0.153506 
H -7.08019   1.27255    0.800999   -0.632872   1.251      1.68174  
H -6.53126   2.11458   -0.635106    0.192393  -0.875498  -0.197913 
H -7.85625   0.8836    -0.637311   -0.898055   0.142243  -0.956775 
H -4.49059   0.987456   1.57353    -0.604158   0.0996743  1.24011  
H -2.13579   0.654077   1.72755     0.13874   -0.158007  -0.304082 
H -0.174769 -1.28442   -0.790761   -0.0305702 -0.946894  -0.183416 
H  0.113377  1.39897    0.562377   -0.847188   0.115129   0.104009 
H  2.31117   1.0593     2.47049     0.300047  -0.169121  -0.736513 
H  4.76612   0.874124   2.18061    -0.115323  -0.0792104  0.233958 
H  4.27793  -0.826738  -1.69376    -0.0661994 -0.123832  -0.316087 
H  1.81918  -0.361709  -1.51184    -0.341052  -0.394779  -0.747237 
H -2.13986  -0.718063  -2.32479     0.15979    0.02171   -0.397404 
H -4.53542  -0.724838  -2.28664    -0.446249   0.330434  -0.290183 
36
Energy=-231.70545624 Properties=species:S:1:pos:R:3:forces:R:3
C -2.36064   -3.18631   4.29085   0.474912  -0.510788   0.66048  
N -1.4464    -3.6167    3.22806  -0.664868  -1.26241    1.29682  
C -1.44973   -5.04752   3.02854  -0.515726   0.684705   0.177744 
C -1.26428   -2.76857   2.18862   1.20607    1.36873   -1.17513  
C -2.20735   -2.60925   1.1999    0.427614  -0.268846  -0.448424 
C -2.08226   -1.62537   0.275961 -0.0903208  0.0458419 -0.620442 
C -0.976675  -0.74884   0.233824 -2.79485   -0.345884  -0.916573 
C -1.36117    0.254322 -0.828838  3.04992    0.991961   1.31455  
C -1.09028    1.57009  -0.700784  0.712196  -1.17366    0.615002 
C -0.87856    2.52818  -1.74563  -1.62276    1.70058   -0.748376 
C -0.169214   2.37615  -2.93586   0.176643  -1.71793    0.0533516
C -0.0861222  3.36553  -3.8702   -0.325912   2.41727   -0.130675 
C -0.717762   4.63728  -3.6494   -0.155612  -2.20539    1.29022  
N -0.570188   5.73536  -4.52176  -0.722858  -0.168411  -1.48014  
O -0.935401   5.5898   -5.67402   0.130175  -0.455037  -0.145598 
O -0.164687   6.7777   -4.10004   0.512036   0.842509   0.949431 
C -1.56227    4.76888  -2.52449   1.32159   -0.478208  -0.336662 
C -1.57683    3.74973  -1.58086   0.765182   0.100167  -0.957965 
C  0.0420279 -1.0043    1.14526  -0.633238   0.658586  -0.191595 
C -0.102005  -1.9962    2.11727  -0.629753   0.991595  -0.20943  
H -2.9071    -4.05533   4.66856  -0.370425   0.142887  -0.326057 
H -3.07288   -2.34019   4.15693   0.844524  -0.582558  -0.396833 
H -1.61959   -3.00957   5.06212  -0.366925   0.91887    0.868555 
H -1.27329   -5.4003    4.00785   0.0456854 -0.969934   1.19224  
H -2.38084   -5.49703   2.6526    0.11543    0.148415  -0.268643 
H -0.589342  -5.3238    2.47533   0.538607  -0.227612  -0.983745 
H -2.93142   -3.35631   1.07356  -1.27717   -0.582441   0.211088 
H -2.89033   -1.525    -0.451098  0.301387   0.0903692  0.119492 
H -1.62976   -0.096651 -1.79069  -0.15448   -0.559998  -0.546973 
H -0.931853   1.97009   0.296447  0.146608  -0.100092   0.0140225
H  0.312093   1.39995  -3.15733  -0.264285   0.760981   0.26947  
H  0.546588   3.29452  -4.73868  -0.0229878 -0.224614  -0.106453 
H -2.08975    5.69349  -2.40701  -0.196968   0.15413    0.240576 
H -2.08447    3.88546  -0.66754  -0.70965    0.181702   0.6775   
H  0.884406  -0.346428  1.18186   0.449887   0.132028  -0.0713265
H  0.598569  -1.96335   2.92659   0.300322  -0.497498   0.1105   
36
Energy=-231.538888045 Properties=species:S:1:pos:R:3:forces:R:3
C -2.88669   -0.463636   -5.23555   1.03786    -0.437255    0.617948   
N -1.87564    0.501592   -4.80054  -0.00960669 -0.414215   -2.80948    
C -1.90143    1.693      -5.62028  -0.365111    0.0934483   0.723195   
C -1.49669    0.553967   -3.50186   1.3384     -0.42582     1.42148    
C -2.29261    1.1129     -2.52901   0.471301    0.396724    0.0125705  
C -1.97348    0.988419   -1.21753  -0.0605455   0.0181502   0.972713   
C -0.80383    0.336327   -0.771322 -2.20327     1.07811    -0.681836   
C -0.702144   0.405597    0.679659  0.998397   -1.28485     1.53463    
C -1.30198   -0.297627    1.66287  -0.665746   -2.17781    -1.85428    
C -0.941253  -0.685553    3.02555   0.838433    3.15924     1.16856    
C -0.596552  -1.85123     3.70769  -0.0987832  -1.05433    -1.77634    
C -0.274313  -1.85628     5.03242  -0.444277    1.41992     1.77726    
C -0.302136  -0.640648    5.79828   0.270698   -0.583307   -2.25881    
N -0.0561151 -0.607385    7.18692  -0.36451     1.20964     0.105193   
O -0.0406458  0.497667    7.69769   0.148754    0.362136    0.102709   
O  0.0537197 -1.61375     7.82246   0.226642   -1.46849     0.229077   
C -0.503676   0.573054    5.10384  -0.409937   -1.14895    -0.00420746 
C -0.872409   0.520404    3.76571   0.458996   -0.849209    1.44239    
C  0.0687413 -0.101144   -1.76176  -0.504164   -0.0652015   0.409919   
C -0.275783  -0.00216994 -3.11117  -0.524313   -0.715105    0.91437    
H -2.48879   -1.01397    -6.09303  -0.147358    0.282756   -0.374387   
H -3.92308   -0.128267   -5.46912   0.700099    0.183498    0.428521   
H -2.83839   -1.19199    -4.43404  -0.754225   -0.27856     0.198974   
H -2.93366    1.91458    -5.61395  -1.55377     1.3348     -0.353214   
H -1.34522    2.58777    -5.30345   0.126231   -0.816282    0.0963345  
H -1.68949    1.38858    -6.61278   0.750217   -0.00748884 -1.0736     
H -3.05343    1.77148    -2.82187  -1.31962     0.332418   -0.327513   
H -2.67343    1.41457    -0.496319  0.33121    -0.155042    0.00287656 
H  0.0876305  1.05388     0.956194  1.16703     0.352166    0.535242   
H -2.18956   -0.873714    1.41816  -0.0643111  -0.336747   -0.768485   
H -0.537765  -2.80826     3.14706  -0.159996    0.69142     0.397899   
H -0.112959  -2.76397     5.58891   0.170579   -0.14263    -0.125421   
H -0.447425   1.48148     5.66822  -0.0450575   0.304535   -0.000273304
H -1.16723    1.40005     3.26614  -0.0172197   0.907019   -0.29692    
H  0.950527  -0.636162   -1.47901   0.453351   -0.0379338   0.0795602  
H  0.318393  -0.580064   -3.78931   0.223628    0.273249   -0.46665    
36
Energy=-231.613170005 Properties=species:S:1:pos:R:3:forces:R:3
C -1.87482   -5.53482  -0.152684  -0.167935  -0.510635  -0.857797  
N -1.55348   -4.64768  -1.27382    1.17222   -2.69183    0.684219  
C -2.00042   -5.15358  -2.5515    -0.0554925  0.88465    0.538379  
C -1.41344   -3.32925  -0.999856   1.37165    1.6666    -0.00631691
C -2.49613   -2.49871  -0.825759   0.409709   0.320063  -0.70492   
C -2.33096   -1.23159  -0.373594   0.0114462  1.82086    0.475981  
C -1.06316   -0.672326 -0.104702  -0.669648  -1.25329    0.697182  
C -0.89099    0.538     0.710094  -0.0766254  2.42961   -1.78824   
C -1.0214     1.7279    0.0870836  0.739494  -0.408453  -1.67865   
C -0.827767   3.15771   0.351718  -0.828384   0.257138   3.02752   
C  0.230583   4.02999   0.102814   0.602578  -0.99662   -1.43142   
C  0.338943   5.24329   0.715132  -0.903673   1.12779    1.97597   
C -0.63909    5.66824   1.67843   -0.487017  -1.74477   -1.62327   
N -0.554356   6.86061   2.42618    1.65148    0.408892  -0.0114629 
O  0.532254   7.13515   2.90176    0.360208  -0.230143  -0.0120242 
O -1.50639    7.57485   2.53685   -1.42272    0.279672   0.0336914 
C -1.79528    4.87275   1.84081    1.15573    0.0737569 -0.510837  
C -1.83612    3.62612   1.22963    0.838513   0.997281  -0.0506343 
C  0.0348493 -1.46606  -0.417896  -0.519295  -0.481659   0.271658  
C -0.136262  -2.78195  -0.85215   -0.149347   0.572589   0.907933  
H -2.93726   -5.4927    0.104064  -0.231373   0.443752   0.399401  
H -1.27372   -5.50455   0.78481   -0.159787   0.330823  -1.08326   
H -1.79037   -6.47248  -0.690198   0.468683  -0.8194     0.896317  
H -2.54398   -4.34175  -2.95161   -0.662559   0.978035  -1.23575   
H -1.25694   -5.48179  -3.29304    0.144207  -0.0221394  0.642712  
H -2.72838   -5.88893  -2.3235    -0.552841  -1.13649   -0.384229  
H -3.426     -2.80285  -1.2015    -1.28599   -0.531017   0.120186  
H -3.23597   -0.642746 -0.21265    0.345184   0.0752736  0.0964783 
H -0.535251   0.546202  1.70702    0.145284  -0.493622   0.721317  
H -1.26793    1.73278  -0.970633  -0.236457  -0.759257  -0.363008  
H  0.99427    3.75119  -0.653976  -0.474848   0.102576   0.69419   
H  1.20595    5.87323   0.609824   0.0599249  0.0114748 -0.238284  
H -2.5553     5.23359   2.50345   -0.280436  -0.091673   0.154049  
H -2.61972    2.95719   1.45053   -0.83126   -0.443142   0.206534  
H  1.01724   -1.10555  -0.197293   0.380388   0.157372  -0.0544952 
H  0.737987  -3.39999  -0.827972   0.138992  -0.324068  -0.509124  
36
Energy=-231.382130602 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63383    0.64485   -0.272653  -0.619295   -0.242261   0.870124 
N -6.0173    -0.685486  -0.25221   -2.90938     0.627387   0.131424 
C -6.83861   -1.64914   -0.947075   1.06712    -0.0436036  0.0771584
C -4.66616   -0.745474  -0.191232   1.6104     -0.666286   1.11106  
C -3.87163   -0.480491  -1.28249    0.113237   -0.582352   0.0849704
C -2.52742   -0.368038  -1.14915    0.832827    0.006997  -0.189281 
C -1.85977   -0.560602   0.0795026 -0.581966    0.624233  -1.9175   
C -0.421358  -0.327623  -0.192022   1.49317     0.716899   2.41793  
C  0.342174   0.712231   0.203881  -1.60291     1.20122   -0.711488 
C  1.75732    1.08183    0.298038   1.3789     -2.46787    0.324838 
C  2.61569    1.73635   -0.583853  -1.28449     0.955219  -0.818245 
C  3.97179    1.70047   -0.447859   1.62016    -1.10297    1.29234  
C  4.58232    0.951493   0.615795  -2.26554     0.53192   -0.298136 
N  5.97544    0.776137   0.745175   0.611662    1.42534   -0.128895 
O  6.6876     1.73568    0.511974  -0.131531    0.301304  -0.395602 
O  6.40702   -0.26869    1.13354   -0.00840323 -1.38001    0.435224 
C  3.73768    0.401976   1.60603    0.100238    0.339987  -1.28552  
C  2.36464    0.426683   1.39752    0.845089    0.582716  -0.675561 
C -2.65033   -0.968478   1.14833    0.455605    0.640086  -0.389414 
C -4.038     -1.05209    1.0187     0.699665    0.972339  -0.0957555
H -7.61024    0.573846  -0.760545   0.26362     0.132917  -0.315658 
H -6.09987    1.54306   -0.658972   0.0872469  -0.993678   0.278321 
H -6.89033    0.713288   0.778431  -0.0465069   1.2942     0.435115 
H -6.14664   -2.37084   -1.28615    0.589654   -1.45727   -0.381189 
H -7.63826   -2.15955   -0.389937   0.240539    0.599384   0.151241 
H -7.17635   -1.1565    -1.82222   -1.10254     0.154517  -1.02352  
H -4.30006   -0.530171  -2.23764   -0.600924    0.556213  -1.15832  
H -1.96203   -0.109461  -2.04644    0.0604098  -0.0962264  0.322744 
H  0.0766987 -1.18307   -0.567043   0.465145   -0.812454  -0.394693 
H -0.150949   1.64065    0.476714  -0.849546   -0.0748274  0.422324 
H  2.18404    2.34772   -1.40457    0.300687   -0.644353   0.479447 
H  4.64181    2.11175   -1.18376   -0.0757513   0.215602  -0.0633068
H  4.20274   -0.0893757  2.43622   -0.0804083  -0.214555   0.249175 
H  1.7242    -0.100797   2.04704   -0.459735   -0.399205   0.75766  
H -2.20086   -1.09057    2.11104    0.169662   -0.250321   0.356629 
H -4.58996   -1.12206    1.93375   -0.386113   -0.450219   0.0443597
36
Energy=-232.051679819 Properties=species:S:1:pos:R:3:forces:R:3
C -1.8789     5.34685  -1.9247     0.721472  -0.412247   -0.495463 
N -2.43758    4.09653  -2.439     -1.11667    2.13468    -0.348956 
C -2.68269    4.14094  -3.86197    0.413706   0.270489    0.747779 
C -2.14252    2.93043  -1.81765   -0.673802  -1.44724     1.34187  
C -0.95265    2.27166  -2.02395   -0.585559  -0.637898   -0.382279 
C -0.607003   1.20979  -1.25565    0.56988   -1.42929     0.762663 
C -1.44591    0.686573 -0.24823    1.11436    1.52652     0.208708 
C -0.872729  -0.16777   0.823413  -1.37474   -2.53815    -1.03837  
C -1.07961   -1.49169   0.66386   -1.17051    0.6856     -0.183298 
C -0.848154  -2.65643   1.4919     1.94749   -0.842019    0.588018 
C -1.23965   -2.84453   2.8164    -1.18754    1.02329     0.148043 
C -0.749164  -3.8556    3.58836    1.69618   -1.62918    -0.0177939
C  0.228259  -4.7697    3.06478   -1.25775    1.58955    -1.14413  
N  0.862378  -5.76205   3.84026   -1.19186   -0.687996    0.774296 
O  0.192475  -6.33244   4.68179   -0.335678   0.267648    0.276653 
O  1.99892   -6.05436   3.61316    1.32044    0.0634087  -0.611766 
C  0.532613  -4.69362   1.68728   -0.34307    0.799308    1.0538   
C  0.0422358 -3.61926   0.956116  -0.481947  -0.141898    0.993495 
C -2.7059     1.26479  -0.13957    0.508038   0.398135   -0.108691 
C -3.04869    2.37888  -0.908159   0.691838  -0.229882    0.793034 
H -1.05997    5.1811   -1.21876   -0.345799  -0.226437    0.322038 
H -2.57845    6.10156  -1.49787    0.176057  -0.753677   -0.475618 
H -1.36679    5.68821  -2.81715    0.119063   1.21568     0.0133895
H -3.22582    5.04111  -3.95855   -0.611559   1.24183    -0.674124 
H -1.80096    4.18718  -4.51831    0.0459697 -0.302042    0.119206 
H -3.36739    3.37505  -4.12127   -0.236758  -1.0654     -0.383852 
H -0.397701   2.49776  -2.88375    1.01501    0.625554   -0.693691 
H  0.371853   0.763659 -1.44131   -0.237885  -0.0445537   0.281491 
H -0.423788   0.149878  1.72787    0.403873   0.780688    0.273779 
H -1.64652   -1.82536  -0.200345   0.191026   0.290883   -0.444864 
H -2.01232   -2.17588   3.25181    0.726514  -0.363207   -0.307263 
H -0.964105  -3.94201   4.64001   -0.229843   0.00967141  0.0472591
H  1.20393   -5.42605   1.2875     0.189085  -0.045778   -0.27418  
H  0.370621  -3.462    -0.0326751  0.259672  -0.0727294  -0.952508 
H -3.36608    0.932111  0.633227  -0.314244  -0.186822    0.199383 
H -3.92104    2.91419  -0.592993  -0.414471   0.133505   -0.408064 
36
Energy=-233.666129019 Properties=species:S:1:pos:R:3:forces:R:3
C  0.390903   1.66284  -5.45918   0.0666633   -0.339512     0.330306 
N -0.484512   1.53097  -4.30723   0.000846865  0.660217    -1.56336  
C -1.87973    1.46732  -4.70545   0.164932    -0.360202     0.52024  
C -0.0102449  0.968205 -3.16072   0.0642738   -0.829559     0.526723 
C  1.13374    1.41549  -2.4826   -0.315677     0.357413     0.0940903
C  1.51028    0.905502 -1.25635   0.0425017    0.782231    -0.773474 
C  0.85132   -0.149434 -0.652768 -0.496729    -0.397589    -0.380575 
C  1.2365    -0.708711  0.604687 -0.421272    -0.351125     0.57333  
C  2.17506   -0.194791  1.407     0.644227     1.15771      0.229823 
C  2.50853   -0.606074  2.74233   0.135339    -1.23993      0.0855112
C  2.05012   -1.83255   3.27796  -0.169743    -0.339712     0.261009 
C  2.35776   -2.2102    4.57952  -0.125656     0.715207    -0.686229 
C  3.1932    -1.38492   5.33813  -0.171287    -0.553988     0.675152 
N  3.41464   -1.71949   6.73795  -0.0221221    0.128454    -0.972076 
O  2.77472   -2.66955   7.14398   0.283342     0.11173      0.583804 
O  4.19617   -1.03356   7.37149  -0.351011    -0.387587    -0.0275328
C  3.75183   -0.2483    4.80379  -0.151067     0.47977     -0.674366 
C  3.39916    0.131253  3.52076  -0.0179531    0.475241     0.251018 
C -0.239232  -0.651581 -1.36652  -0.460743    -0.263013    -0.9549   
C -0.653251  -0.136743 -2.60003   0.76309     -0.13536      1.66823  
H -0.043062   1.08037  -6.28342   0.29949     -0.0323368    0.0360507
H  1.38324    1.28172  -5.21356  -0.0595951    0.0382414   -0.0939299
H  0.475724   2.68067  -5.79682   0.0248436    0.58609     -0.0757047
H -2.03517    0.907931 -5.65294   0.0820172    0.173088     0.588443 
H -2.38963    0.998538 -3.87452  -0.530415    -0.14867     -0.120243 
H -2.31457    2.46307  -4.81053   0.252104     0.135008    -0.184434 
H  1.6554     2.27985  -2.85104   0.159012     0.0875702   -0.220888 
H  2.30043    1.42568  -0.764011  0.492803    -0.000295562  0.207566 
H  0.673851  -1.55714   1.00247  -0.00743488   0.209452    -0.489236 
H  2.71411    0.711613  1.09097  -0.217874    -0.480652     0.0965224
H  1.42883   -2.49322   2.65621   0.324671     0.384261     0.476285 
H  1.92176   -3.06978   5.05035   0.010686    -0.255864    -0.067341 
H  4.41126    0.368457  5.37829   0.181475     0.0865718    0.258253 
H  3.74618    1.08509   3.14843   0.154534    -0.0723395   -0.0791605
H -0.758878  -1.52321  -0.995184 -0.0402275   -0.0146465    0.106216 
H -1.45611   -0.597956 -3.11192  -0.588045    -0.365874    -0.205122 
36
Energy=-233.484049062 Properties=species:S:1:pos:R:3:forces:R:3
C  6.04248  -2.92603  -0.921843  -0.574126   0.896072   -1.01832   
N  4.64412  -3.31548  -0.989582   0.943229  -0.696444   -0.578454  
C  4.47633  -4.75464  -0.88088   -0.0761843  0.129502    0.439521  
C  3.66876  -2.43983  -0.618059  -0.576511   0.510185    0.706358  
C  3.50987  -1.16117  -1.1734    -0.226201  -0.309758   -0.348441  
C  2.43411  -0.352557 -0.866065   0.810136  -0.148276   -0.544751  
C  1.48988  -0.695891  0.0836603  0.324853  -0.577402    0.716904  
C  0.427068  0.163401  0.511771  -1.16973   -0.0422169  -0.470201  
C  0.367326  1.48107   0.290627   0.979877   0.883674   -0.858896  
C -0.747406  2.37322   0.451931  -0.484568   0.585644    0.00536819
C -0.59343   3.77384   0.577859   0.168455   0.221594   -0.0449738 
C -1.68976   4.60414   0.777851   0.360124  -0.907192    0.0144716 
C -2.96808   4.03813   0.783955  -0.260292   0.785237    0.242643  
N -4.10273   4.88856   1.11536    0.716506  -0.493437   -0.36658   
O -3.82394   6.05169   1.33076   -0.654914   0.0767697   0.12029   
O -5.20688   4.37676   1.15506    0.338831   0.420938    0.0515895 
C -3.1577    2.69813   0.54324    0.458835  -0.670829   -0.00388072
C -2.05056   1.88274   0.388363  -0.444138  -0.24756     0.472003  
C  1.6925   -1.93355   0.698515   0.619227  -0.817715    0.280547  
C  2.76248  -2.78005   0.387749  -1.28858    1.31262    -0.211563  
H  6.09197  -1.86498  -1.20235    0.223034  -0.270096   -0.023516  
H  6.62817  -3.52546  -1.6204    -0.0230408  0.159031   -0.0365411 
H  6.46483  -3.01642   0.0633583  0.112338  -0.200913    0.654617  
H  4.11947  -5.24557  -1.81172    0.267545   0.510769    0.416604  
H  5.45963  -5.10334  -0.595014   0.0748738 -0.675902   -0.17484   
H  3.8052   -5.02346  -0.0629792 -0.0884159 -0.140165   -0.218301  
H  4.16052  -0.853232 -1.97142    0.23279    0.0789257  -0.0759206 
H  2.33311   0.526068 -1.462     -0.116724   0.570964   -0.055528  
H -0.482589 -0.302239  0.899515   0.495858  -0.118084    0.249054  
H  1.22614   1.98652  -0.177314  -0.127567  -0.279275    0.467795  
H  0.414031  4.21162   0.528488  -0.534579  -0.265525    0.154343  
H -1.59069   5.64864   1.00116    0.121284   0.185369   -0.127083  
H -4.13901   2.27161   0.52329   -0.334614   0.00392366 -0.00336778
H -2.19941   0.8142    0.31819   -0.0506271  0.0763989  -0.225806  
H  1.03882  -2.23816   1.50324   -0.100826   0.0144086   0.00602931
H  2.88571  -3.68093   0.928632  -0.116159  -0.561234    0.388825  
36
Energy=-232.85536766 Properties=species:S:1:pos:R:3:forces:R:3
C  1.5145    -3.63762   -4.67004   -1.1034     0.569582    0.723609  
N  2.18874   -3.30065   -3.42781    0.717265  -1.25549    -0.820689  
C  3.60232   -3.63479   -3.465     -0.0237361  0.349487    0.0833947 
C  1.69853   -2.31915   -2.62007   -0.242181   1.12485     0.434525  
C  0.390118  -2.30087   -2.11375    0.457321  -0.366892   -0.00808767
C -0.0316811 -1.36079   -1.19511   -0.155521  -0.114527    0.116996  
C  0.766657  -0.310184  -0.782426   1.89842   -0.660722    0.112268  
C  0.60638    0.688451   0.267402  -1.50395    1.03842     0.707456  
C  0.984078   0.73625    1.5495     0.815901  -1.68625    -1.24176   
C  0.738537   1.76744    2.51928   -0.462676   1.03994     1.39558   
C -0.18592    1.59975    3.57689   -0.0654281 -0.266479   -0.0499467 
C -0.444382   2.62612    4.47749    0.447441  -0.146746   -0.786175  
C  0.280342   3.81633    4.36473   -0.892189  -0.22225     0.810165  
N -0.0917481  4.92256    5.23571    0.521548  -0.466484   -0.326062  
O  0.317535   6.00632    4.86838   -0.325378   0.161276    0.506617  
O -0.747372   4.68289    6.2334     0.272809   0.315179   -0.537621  
C  1.27057    3.9638     3.42282    0.0830519 -0.229227   -0.479595  
C  1.4827     2.94598    2.50977   -0.146496   0.220555   -0.412223  
C  2.04284   -0.279109  -1.34924    0.607131  -0.431231   -1.05432   
C  2.50043   -1.23304   -2.26502   -1.02279    0.697281    1.08123   
H  0.908883  -2.76875   -4.96204   -0.164138  -0.288291   -0.0690587 
H  0.871959  -4.50457   -4.5092    -0.162284  -0.0682294  -0.202995  
H  2.1907    -3.84322   -5.48099    0.270554  -0.0728429  -0.175683  
H  3.93659   -4.31318   -2.65083   -0.414455   0.35979    -0.424775  
H  3.73134   -4.08458   -4.44031    0.588819  -0.455774    0.171516  
H  4.22699   -2.73962   -3.45441    0.192006  -0.0612834   0.148684  
H -0.265734  -3.12431   -2.33009   -0.150246  -0.08303    -0.2084    
H -0.991022  -1.53636   -0.763646  -0.56635    0.223199    0.236388  
H  0.0125712  1.53268   -0.0921905 -0.124174   0.0628329   0.190639  
H  1.65279   -0.0453678  1.94181   -0.457368  -0.0289573  -0.174278  
H -0.718363   0.643264   3.68039    0.207709   0.56966    -0.170907  
H -1.22773    2.57036    5.20819   -0.0553527 -0.16591     0.194286  
H  1.84133    4.86651    3.35476    0.111158   0.294427    0.0847405 
H  2.17834    3.11327    1.69924    0.128107  -0.0955831   0.101317  
H  2.69812    0.552381  -1.13269    0.0450918 -0.00481896  0.147653  
H  3.46041   -1.12086   -2.69536    0.673779   0.144541   -0.104497  
36
Energy=-232.475760977 Properties=species:S:1:pos:R:3:forces:R:3
C  6.32236    2.66501    0.745569 -0.528134   -0.855281   -0.401612  
N  5.08311    2.65465    1.50393   1.21127     0.798623    0.864348  
C  4.80605    3.93799    2.12639  -0.306808    0.0120318  -0.369111  
C  4.09456    1.77051    1.19218  -0.837861   -0.475062   -0.56176   
C  4.27704    0.380843   1.12789  -0.109051    0.329516    0.542463  
C  3.2253    -0.492624   0.936927 -0.0302941  -0.424652    0.216066  
C  1.93367   -0.0635188  0.694066 -1.53707     2.51542    -1.10828   
C  0.646063  -0.673831   0.307945  0.896841   -2.88313     0.538704  
C -0.307481  -0.481058  -0.609829  1.69199     1.76454     0.0393692 
C -1.36001   -1.37259   -1.01171  -1.7591     -0.749348   -0.152434  
C -2.71748   -1.12153   -0.702617  0.113977    0.214342    0.068918  
C -3.71577   -2.02017   -1.05927   0.807732   -0.232669    0.00238536
C -3.36511   -3.15501   -1.79663  -0.602733    0.335126    0.161168  
N -4.39758   -4.1465    -2.06413   0.13469     0.0290817  -0.195533  
O -4.71487   -4.82198   -1.10495  -0.18244     0.132208   -0.497612  
O -4.83557   -4.22582   -3.19751   0.199174   -0.101989    0.733315  
C -2.07277   -3.36398   -2.21576   0.207411    0.20376     0.110673  
C -1.08762   -2.47918   -1.81427   0.378706   -0.126116    0.419914  
C  1.76486    1.32286    0.675069  1.14186     1.51309    -0.145887  
C  2.81102    2.22741    0.888023 -0.83602    -1.37617     0.111294  
H  6.07188    2.86966   -0.304358  0.256136   -0.155671   -0.13942   
H  6.80657    1.69113    0.831772  0.0738265   0.052564   -0.166207  
H  7.00659    3.43063    1.06622   0.168091    0.0857898   0.354195  
H  4.83529    3.92467    3.23715   0.0889613  -0.215283   -0.642182  
H  5.5645     4.58911    1.71288   0.0169532   0.562347    0.47521   
H  3.84469    4.34361    1.80558  -0.0136531   0.0424451   0.261594  
H  5.23679   -0.0325865  1.37881   0.206383   -0.0641379  -0.110144  
H  3.4563    -1.52621    1.06205  -0.0408013  -0.666397   -0.249059  
H  0.613787  -1.62563    0.844302 -0.56532    -0.307193   -0.0943036 
H -0.273944   0.422885  -1.23735   0.0309623  -0.131564    0.305031  
H -2.98547   -0.203817  -0.159437  0.179028   -0.574609   -0.191183  
H -4.73119   -1.91704   -0.729213 -0.167034    0.237415    0.0150811 
H -1.81136   -4.22051   -2.8017    0.00774339 -0.253878   -0.188145  
H -0.0572032 -2.71079   -2.04547  -0.00676435  0.112685   -0.120053  
H  0.799532   1.73509    0.418439  0.00313948 -0.00283352  0.0945789 
H  2.6238     3.26566    0.808524 -0.291784    0.654992    0.0186155 
36
Energy=-233.225191947 Properties=species:S:1:pos:R:3:forces:R:3
C  5.15508    3.90935   1.52491    0.0790212 -0.314707   0.911123 
N  3.78961    3.67562   1.96357    0.474704   0.457313   0.404889 
C  3.19381    4.83945   2.59746   -0.0765007 -0.155837  -0.322687 
C  3.03175    2.73899   1.32758   -0.754731  -0.399614  -0.877231 
C  3.40407    1.39371   1.18537   -0.123034   0.0838952  0.50067  
C  2.55449    0.446403  0.65022    0.779897   0.272719   0.497636 
C  1.31729    0.766625  0.122742   0.0618577  0.993985  -0.110104 
C  0.447851  -0.184472 -0.496777  -0.916414  -0.835272  -0.0263658
C  0.749055  -1.47262  -0.693441   1.21046    0.289334   0.667356 
C -0.116509  -2.53303  -1.12946   -0.7939    -1.06797   -1.38342  
C -0.50318   -2.67019  -2.48333    0.0283797  0.227928  -0.0127951
C -1.37461   -3.67526  -2.88551    0.122307   0.101701   0.768298 
C -1.81478   -4.60176  -1.93557   -0.431539   0.332047  -0.504316 
N -2.82845   -5.56928  -2.33178    0.249286  -0.0505587  0.0238466
O -2.42562   -6.44931  -3.0668    -0.538315   0.0708793  0.0892668
O -3.96169   -5.42292  -1.91104    0.756317  -0.19516   -0.267812 
C -1.36077   -4.56633  -0.638612   0.0920818  0.432965   0.181723 
C -0.526867  -3.53302  -0.249425  -0.0434766  0.270963   0.275654 
C  0.978963   2.1202    0.18808    0.260339   0.893616  -0.017927 
C  1.81374    3.09495   0.745788  -0.685949  -1.54433   -0.247691 
H  5.81375    3.54904   2.32697    0.26543    0.26025   -0.112283 
H  5.32413    4.97314   1.35142    0.0506162 -0.0819844 -0.0554637
H  5.40603    3.36074   0.634285  -0.133876  -0.225514  -0.394076 
H  2.38954    4.60852   3.32866    0.647571  -0.133842  -0.520855 
H  4.0327     5.33534   3.06709   -0.134443   0.177012   0.56657  
H  2.80231    5.53594   1.85362   -0.248931   0.200671  -0.0720653
H  4.31842    1.05382   1.6364     0.2856     0.0310827 -0.021898 
H  2.88051   -0.56542   0.735356   0.116202  -0.496457  -0.207408 
H -0.582974   0.108086 -0.712302   0.355062   0.220868  -0.044266 
H  1.74869   -1.83916  -0.413458  -0.367381   0.213927  -0.11274  
H -0.116004  -1.96053  -3.22869   -0.313087  -0.309551   0.468884 
H -1.78104   -3.72539  -3.87696    0.140477   0.021145  -0.264547 
H -1.67952   -5.29185   0.0806309 -0.135493  -0.229559   0.163277 
H -0.268209  -3.4414    0.796312   0.165814  -0.0905565 -0.0328867
H  0.0608059  2.45903  -0.269996  -0.109636  -0.0530744  0.011785 
H  1.51797    4.11032   0.716257  -0.334713   0.63168    0.0778643
36
Energy=-233.242543509 Properties=species:S:1:pos:R:3:forces:R:3
C  6.67592  -0.0415406 -1.58418  -0.163389   -0.133767    0.308308  
N  5.74157  -1.14406   -1.43522   1.03443    -0.107938   -0.553365  
C  6.39827  -2.42328   -1.22663  -0.231268    0.116709    0.264857  
C  4.47777  -0.896511  -0.990634 -0.823495    0.0944539   0.714825  
C  3.6014    0.0209167 -1.58973   0.0901124  -0.489855   -0.334331  
C  2.28584   0.151026  -1.19231   0.495465    0.298594   -0.429631  
C  1.76107  -0.535311  -0.112972  0.916736   -0.137764    0.851681  
C  0.461373 -0.32582    0.46658  -1.23644    -0.515857   -0.625164  
C -0.193475  0.836808   0.557039  0.578713    1.42109    -0.741901  
C -1.58718   1.06559    0.821491 -0.771168   -0.0679255  -0.10722   
C -2.2254    2.30288    0.570337  0.156492    0.24583    -0.00158834
C -3.56762   2.49608    0.87439   0.684194   -0.572428    0.28499   
C -4.3047    1.41797    1.37329  -0.549446    0.659707   -0.0975098 
N -5.67637   1.6566     1.80001   0.56927    -0.213675   -0.286756  
O -5.85398   2.70615    2.38641  -0.404486   -0.199864   -0.136636  
O -6.5079    0.802601   1.55116   0.261057    0.428596    0.286493  
C -3.7424    0.171529   1.51366   0.601652   -0.285407   -0.0927339 
C -2.39453   0.0112628  1.24507  -0.254873   -0.217094    0.513471  
C  2.65593  -1.38812    0.537282  0.995412   -0.360629    0.15951   
C  3.98721  -1.55335    0.139254 -1.77334     0.359173   -0.154923  
H  7.65174  -0.371861  -1.20255  -0.17607     0.477405    0.019753  
H  6.32556   0.822517  -1.01763   0.0648035   0.0193908  -0.0367303 
H  6.8139    0.241355  -2.61282  -0.00924643  0.176591   -0.599989  
H  6.22072  -3.16721   -2.03278   0.0235998   0.61468     0.335188  
H  7.44463  -2.16086   -1.14624   0.349567   -0.695075   -0.211054  
H  6.11894  -2.86908   -0.270125 -0.050074   -0.202348   -0.135587  
H  3.91283   0.536891  -2.47956   0.175832    0.179568   -0.0864564 
H  1.67397   0.761212  -1.8173   -0.473571    0.448524   -0.0261178 
H -0.127039 -1.22686    0.657744  0.443909    0.0433218   0.230991  
H  0.328949  1.76931    0.293366  0.0431772  -0.446905    0.109119  
H -1.64487   3.13041    0.137605 -0.282903   -0.425836    0.333773  
H -4.04205   3.45612    0.811975 -0.0153475   0.179733   -0.196594  
H -4.31542  -0.658308   1.87186  -0.275933   -0.174486    0.0966523 
H -1.93056  -0.939082   1.46967  -0.148686    0.00430728 -0.0950467 
H  2.34068  -1.90218    1.43395  -0.0855155  -0.0312909   0.0182915 
H  4.62556  -2.17645    0.708094  0.240836   -0.489532    0.421433  
36
Energy=-233.130976822 Properties=species:S:1:pos:R:3:forces:R:3
C -1.94884   2.8876    -3.81375    0.715268   -1.03056     0.224347 
N -1.33283   3.31017   -2.56754   -0.511178    1.31358    -0.857669 
C -1.94997   4.51038   -2.02918   -0.116956   -0.290974    0.328894 
C -0.691168  2.40657   -1.77515    0.0918413  -0.758453    0.667089 
C  0.35334   1.57976   -2.21561    0.188128    0.505509    0.0491027
C  1.06603   0.770272  -1.354     -0.0997399   0.297888   -0.830428 
C  0.74174   0.635639  -0.0167884 -1.03589     0.129623    0.164417 
C  1.36515  -0.289611   0.883629   1.05007     0.254659    0.702486 
C  2.03517  -1.3898     0.523918   0.371173   -0.425349   -1.52743  
C  2.90897  -2.21204    1.31451    0.609076   -0.395054    0.351966 
C  3.47422  -3.41577    0.831994  -0.123013   -0.0188575  -0.237619 
C  4.28162  -4.20731    1.64      -0.518106    0.647417    0.257065 
C  4.58764  -3.75853    2.92821    0.270287   -0.562201   -0.474829 
N  5.33629  -4.6489     3.80422    0.106126    0.244332    0.0407634
O  4.65541  -5.44459    4.42086    0.527641    0.101061   -0.10731  
O  6.54565  -4.5177     3.85816   -0.737094   -0.22279     0.0737464
C  4.15243  -2.53597    3.38147   -0.357478    0.260202   -0.165644 
C  3.31555  -1.78308    2.57686   -0.250955   -0.10975     0.479548 
C -0.351246  1.39556    0.406051  -0.862907    0.560991   -0.205953 
C -1.07493   2.23985   -0.443352   1.39988    -0.95204     0.633073 
H -2.49819   1.95708   -3.61544    0.0670749  -0.0842093  -0.314537 
H -1.17159   2.71171   -4.55892   -0.111737   -0.127142   -0.155714 
H -2.65584   3.60017   -4.20047    0.00480004  0.298145   -0.104283 
H -1.27358   5.39051   -1.97726   -0.230226   -0.624241   -0.161934 
H -2.78574   4.68533   -2.69331   -0.119131    0.750569    0.153174 
H -2.37549   4.33606   -1.03913    0.110964    0.230585    0.0678147
H  0.711325  1.68189   -3.22379   -0.0670547  -0.04708    -0.247204 
H  1.93358   0.308146  -1.76766    0.362725   -0.490592   -0.0475174
H  1.46081   0.0129025  1.92956   -0.540668    0.00702204 -0.260474 
H  2.04171  -1.69254   -0.534532  -0.310305    0.143394    0.389419 
H  3.26045  -3.73643   -0.197833   0.0167357   0.117726    0.604554 
H  4.61851  -5.18151    1.34319    0.113199   -0.0811747  -0.269371 
H  4.40902  -2.18333    4.35876    0.137352    0.053588    0.291453 
H  2.88072  -0.880156   2.98246    0.25278     0.00642321 -0.0140415
H -0.71097   1.28734    1.41923    0.0542414  -0.011266    0.0833009
H -1.92458   2.74768   -0.0698335 -0.456926    0.30902     0.419742 
36
Energy=-232.948122473 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91081   0.310613 -1.50278   -0.34472   -0.317165   0.0665276 
N  5.59024   0.231471 -2.10323    1.00537    0.39613   -0.630122  
C  5.61547  -0.272232 -3.46588   -0.174509  -0.174046   0.276946  
C  4.49446   0.10771  -1.30318   -0.927255  -0.500624   0.655978  
C  4.18038   0.993146 -0.261081   0.117241   0.0593318 -0.574439  
C  2.9962    0.911683  0.443637   0.0911302  0.293778  -0.107695  
C  2.0792   -0.104119  0.246937   0.385911  -0.157294  -1.5725    
C  0.742734 -0.245196  0.784067  -1.10688   -0.0502898  1.34694   
C -0.367837  0.452939  0.52339    1.09222    0.677425  -1.28458   
C -1.68026   0.303043  1.08865   -1.39436   -0.0526303  0.390382  
C -2.48325   1.41082   1.44826    0.185621   0.163228  -0.166757  
C -3.72983   1.23617   2.0372     0.545216  -0.579275  -0.173871  
C -4.21506  -0.063747  2.20838   -0.141889   0.432389   0.525771  
N -5.45884  -0.247381  2.94314    0.120909   0.0180498 -0.316454  
O -6.4275    0.285912  2.43889   -0.0412832 -0.163266   0.512314  
O -5.42901  -0.89757   3.97224   -0.10985    0.346269  -0.694152  
C -3.51042  -1.15483   1.75838    0.518058  -0.0251477  0.0342786 
C -2.25346  -0.961378  1.21318    0.275658  -0.247329   0.373729  
C  2.42924  -1.03505  -0.733748   0.915095  -0.53327   -0.36187   
C  3.61295  -0.960803 -1.47627   -1.2135     0.518979   1.10726   
H  7.55521  -0.424556 -2.00403    0.0683309  0.0602761  0.446903  
H  6.84728   0.087285 -0.436758   0.054801   0.0195491 -0.0507795 
H  7.36431   1.27692  -1.63604    0.182437   0.59689   -0.0484444 
H  5.33017   0.476023 -4.2363     0.208628  -0.262904   0.600319  
H  6.63553  -0.609383 -3.59242    0.124043   0.0179476 -0.78785   
H  4.98348  -1.1546   -3.5828    -0.0968152  0.162813  -0.180712  
H  4.80689   1.85081  -0.0970832  0.255886   0.0558337  0.110817  
H  2.7949    1.72617   1.10198   -0.246696   0.211994   0.567162  
H  0.656769 -1.01955   1.55064    0.0153964  0.0505283 -0.00164353
H -0.36032   1.18744  -0.296654   0.31942    0.0164159  0.495074  
H -2.10816   2.4288    1.2691    -0.137793  -0.572493   0.220133  
H -4.30186   2.05293   2.4326    -0.0655967  0.252837  -0.124488  
H -3.89542  -2.14735   1.86776   -0.184249  -0.254825   0.0629994 
H -1.65466  -1.82818   0.970378  -0.0836411  0.0266116 -0.20342   
H  1.79908  -1.89826  -0.893159  -0.148718   0.0329906 -0.0567343 
H  3.84092  -1.72833  -2.16782   -0.0636215 -0.519707  -0.457015  
36
Energy=-232.605714409 Properties=species:S:1:pos:R:3:forces:R:3
C  5.23426   4.0725      1.01196   -0.539338  -0.00571397  0.174934  
N  4.71807   2.9647      1.79748    0.920579   0.391079    0.27454   
C  4.64583   3.25496     3.21939   -0.226898  -0.0331805  -0.24898   
C  3.90053   2.04683     1.20989   -1.02109   -0.491339   -0.394712  
C  4.23495   1.32489     0.0542113  0.197514  -0.142772    0.585309  
C  3.43776   0.311132   -0.438068   0.158314  -0.412725   -0.210771  
C  2.20623  -0.00120368  0.107099  -2.33622    1.24296     1.84703   
C  1.06363  -0.878527   -0.219625   1.59388   -1.49964    -2.21213   
C -0.270259 -0.798804   -0.275194   1.0387     2.18594     0.683529  
C -1.17849  -1.7035     -0.923775  -0.255889  -1.803      -1.06751   
C -1.25086  -1.82924    -2.33098    0.246047   0.249042    0.0770585 
C -2.15003  -2.70258    -2.93105   -0.049789   0.163932    0.817746  
C -2.94292  -3.51494    -2.11501    0.204041   0.0431181  -0.827154  
N -3.96108  -4.33708    -2.75386    0.16227   -0.191357    0.232697  
O -5.10262  -3.9678     -2.5602     0.237224  -0.400791   -0.245808  
O -3.59998  -5.30632    -3.3964    -0.363671   0.652095    0.259494  
C -2.80861  -3.50208    -0.747057   0.0163029  0.38613     0.17389   
C -1.93789  -2.59557    -0.16855   -0.267307   0.392923    0.199566  
C  1.83358   0.772853    1.2084     0.584932   1.6705      0.793384  
C  2.63434   1.79044     1.73881   -0.356212  -1.34221    -0.654539  
H  4.99458   5.00437     1.54218   -0.0773043 -0.00257977 -0.376645  
H  4.77035   4.07389     0.0244808  0.0458194  0.0564407   0.0803835 
H  6.30354   4.03351     0.901142   0.608485  -0.148604   -0.075704  
H  4.81075   2.37721     3.88059   -0.0214994  0.446658   -0.682433  
H  5.4017    4.01491     3.36547    0.320387  -0.135004    0.53191   
H  3.69164   3.71649     3.48045   -0.213129   0.00225378  0.209641  
H  5.20753   1.4591     -0.382911   0.122903   0.165249   -0.161064  
H  3.8643   -0.269975   -1.22401   -0.0670107 -0.298188   -0.644859  
H  1.51403  -1.75815    -0.686587  -0.462402  -0.452895   -0.168599  
H -0.77049   0.105197    0.105027   0.203257  -0.270063    0.0294711 
H -0.591383 -1.21535    -2.9613    -0.43492   -0.247253    0.384465  
H -2.31326  -2.72605    -3.99099    0.211747  -0.00919161 -0.21973   
H -3.39881  -4.14311    -0.125742  -0.190162  -0.228005    0.118893  
H -1.92261  -2.50643     0.908801   0.165638  -0.141224    0.00262097
H  0.853411  0.638019    1.64284    0.0756656 -0.049191    0.0575252 
H  2.26861   2.37307     2.54262   -0.230868   0.256611    0.656557  
36
Energy=-233.490896269 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8385     1.07965    0.488619    0.262252  -0.246178  -0.534641 
N  6.0871    -0.0041955 -0.121164    1.5317     0.788869  -0.13     
C  6.89518   -1.19935   -0.289191   -0.541098  -0.0627943  0.269945 
C  4.73571   -0.0524064  0.0447574  -0.92062   -0.330315   0.615593 
C  3.86601    0.994616  -0.295825    0.137684  -0.22808   -0.462527 
C  2.49333    0.861865  -0.235231    0.871856   0.464562  -0.327108 
C  1.87436   -0.2711     0.259436    0.669462  -0.497381   0.441994 
C  0.456841  -0.412302   0.376532   -1.03025   -0.49156   -0.509535 
C -0.430489   0.51501    0.00042819  0.802168   0.989278  -0.494999 
C -1.86037    0.408355  -0.0912586  -1.4138     0.245422   0.084039 
C -2.72963    1.35413    0.501362    0.0787557  0.226116   0.0275381
C -4.10965    1.20245    0.439204    0.687611  -0.571416  -0.0655722
C -4.63481    0.127536  -0.284186   -0.571235   0.447931   0.249758 
N -6.07374   -0.0930176 -0.2477      0.54906    0.0936187 -0.171193 
O -6.58582    0.0544057  0.844554   -0.287072  -0.0192147 -0.38698  
O -6.62874   -0.410048  -1.28411     0.12452    0.0394226  0.603007 
C -3.81819   -0.738509  -0.971642    0.484732  -0.0222877 -0.0437924
C -2.44641   -0.594289  -0.862039    0.10102   -0.528168   0.293629 
C  2.74092   -1.28377    0.677119    0.809084  -0.240752   0.427174 
C  4.13456   -1.18105    0.604686   -1.61389    0.279407  -0.400492 
H  7.78993    1.16379   -0.054215   -0.105976   0.0625912  0.278481 
H  7.02633    0.868866   1.54247     0.134316   0.0477892  0.156352 
H  6.33534    2.02637    0.400743   -0.365137   0.246802   0.0073634
H  6.92241   -1.84669    0.613604    0.0500938  0.211851  -0.438158 
H  6.46909   -1.71458   -1.13959    -0.121535  -0.565121  -0.0132637
H  7.91891   -0.941874  -0.567279   -0.156467   0.178173   0.192261 
H  4.26735    1.87868   -0.756645    0.142599   0.225727   0.0409102
H  1.93372    1.66185   -0.664395   -0.36536    0.396952   0.0368582
H  0.0453177 -1.37765    0.68213     0.353148   0.200236   0.16166  
H -0.0676976  1.47596   -0.395767   -0.0871736 -0.282093   0.471986 
H -2.3044     2.21872    1.0312     -0.216754  -0.5501    -0.200756 
H -4.78553    1.83257    0.983986   -0.027755   0.257494   0.0277049
H -4.22369   -1.54572   -1.54546    -0.224538  -0.184248  -0.164898 
H -1.80895   -1.34627   -1.30592     0.0316569  0.111247  -0.132058 
H  2.33416   -2.1695     1.14369    -0.0924382 -0.0678566 -0.0443852
H  4.7334    -1.96516    0.986643    0.31938   -0.625925   0.134106 
36
Energy=-233.090317153 Properties=species:S:1:pos:R:3:forces:R:3
C  1.37691    5.23858  -2.40654  -0.932347  -0.26609    0.82645   
N  1.98123    4.00475  -2.88805   0.0308762  2.25526   -2.39908   
C  3.25977    4.3726   -3.45667   0.029169  -0.395517   0.203438  
C  1.84832    2.82334  -2.22021  -0.227237  -2.27066    0.841788  
C  2.0685     2.6708   -0.841325  0.673829   0.77306   -0.0502518 
C  1.79263    1.51078  -0.156697  0.397609   0.991079   0.971191  
C  1.24006    0.419427 -0.769554 -0.0604946 -1.03552   -0.860655  
C  0.891449  -0.820802 -0.136123 -0.0382799 -0.841084   0.965192  
C  1.15085   -1.1596    1.16256   0.15182    0.755291  -0.678281  
C  0.751694  -2.31372   1.90147  -0.599614  -0.666441  -0.330372  
C -0.0952441 -3.30162   1.34554   0.0840026 -0.135574   0.252113  
C -0.501688  -4.39914   2.07622  -0.058343  -0.386547  -0.543245  
C -0.0396089 -4.59481   3.37677   0.490872   1.18314   -0.111601  
N -0.395447  -5.7316    4.12588  -0.249771  -0.67428    1.09324   
O -1.25756   -6.46098   3.66701   0.0307216 -0.0454896 -0.206056  
O  0.124639  -5.93759   5.22511  -0.0939357  0.461469  -0.92329   
C  0.775854  -3.60319   3.93876   0.885715   0.0486027  0.297831  
C  1.1794    -2.47604   3.22917  -0.208236  -0.453242   0.0879832 
C  1.10436    0.502312 -2.1663   -0.0675016 -0.275588  -0.388581  
C  1.4539     1.61089  -2.88983  -0.461086   1.67764    0.637909  
H  0.294338   5.21     -2.6259    0.329726   0.137249  -0.00907875
H  1.79765    6.20011  -2.78268  -0.12444   -1.15958    0.0403194 
H  1.48639    5.20019  -1.33247  -0.167402   0.644864   0.670665  
H  3.69331    3.48338  -3.8286    0.759635  -0.947396  -0.572035  
H  3.22487    5.10934  -4.26869  -0.367661  -0.172504   0.345874  
H  3.86642    4.73312  -2.63163   0.620637   0.398017   0.00654245
H  2.60796    3.44776  -0.269396 -0.667388  -0.151797  -0.452804  
H  2.00923    1.55184   0.905289 -0.09103   -0.349973  -0.05565   
H  0.415246  -1.56675  -0.782719  0.0579809  0.396175   0.248307  
H  1.7367    -0.484711  1.77408  -0.0438507  0.276487  -0.144134  
H -0.415177  -3.22467   0.314728  0.0054518  0.0855938  0.165191  
H -1.11031   -5.17715   1.60987   0.10827    0.315256   0.213311  
H  1.20143   -3.82401   4.92147  -0.300466   0.284858  -0.204988  
H  1.84462   -1.70863   3.64325  -0.366278  -0.563183   0.0491736 
H  0.704309  -0.339227 -2.72978   0.0897262  0.0513278  0.268678  
H  1.17298    1.65136  -3.92673   0.379318   0.0550987 -0.255088  
36
Energy=-232.633672458 Properties=species:S:1:pos:R:3:forces:R:3
C  1.29669   4.22822   4.00795   1.01005   -0.11125   -1.04222   
N  0.636368  2.93071   4.00059   0.145295   1.58303    2.52545   
C -0.666739  3.13543   4.59581  -0.488421  -0.767229  -0.58077   
C  0.773809  2.05328   2.96587   0.354394  -1.91292   -1.92077   
C  0.608281  2.39932   1.6146   -0.749194   0.740077   0.521724  
C  0.889655  1.54309   0.576254 -0.329651   0.862139  -0.735569  
C  1.39476   0.288858  0.785414 -0.21717   -0.88802    1.04282   
C  1.74206  -0.685956 -0.210091 -0.292097  -0.994662  -2.0978    
C  1.07589  -0.88543  -1.38698   0.0216457  1.08884    2.10791   
C  1.39866  -1.7348   -2.48786   0.971223  -1.50949   -0.738476  
C  1.52112  -3.13797  -2.35204   0.064024   0.461339  -0.102016  
C  1.87327  -3.93904  -3.41876  -0.422493  -0.605915  -0.159442  
C  2.06574  -3.38838  -4.68485   0.0981725  1.4003     0.847197  
N  2.3803   -4.17861  -5.80592   0.871096  -0.836143  -1.23164   
O  1.85217  -5.27496  -5.87585  -0.0851073  0.0667632  0.180413  
O  3.19272  -3.78438  -6.64604  -0.86957    0.200881   0.964407  
C  1.97314  -1.99604  -4.815    -0.364018   0.369266  -0.509204  
C  1.64265  -1.1656   -3.74824  -0.154786  -0.413548  -0.0213432 
C  1.47379  -0.12586   2.12629   0.161672  -0.347503   0.152002  
C  1.1162    0.671034  3.18067   0.543784   1.94772    0.0502712 
H  2.37301   4.08723   3.80159  -0.311627   0.091507   0.207305  
H  1.18215   4.86056   4.91903  -0.0847891 -1.06356   -0.526504  
H  0.874335  4.7483    3.16048   0.050746   1.01643   -0.327302  
H -0.606293  2.70596   5.5596   -0.354254  -0.397418   1.38182   
H -0.998389  4.17606   4.69825   0.220029  -0.230777  -0.399306  
H -1.37281   2.55963   4.00538  -0.536247   0.0835881  0.0374802 
H  0.108412  3.34442   1.33405   0.669661  -0.317688   0.395849  
H  0.718293  1.9596   -0.410443  0.13456   -0.378102  -0.137703  
H  2.59754  -1.33174   0.018858 -0.237697   0.290983  -0.141145  
H  0.153923 -0.346417 -1.56612   0.0783911  0.500343   0.0965792 
H  1.30675  -3.61218  -1.40334   0.0909778  0.184421  -0.00463042
H  1.90804  -5.02487  -3.3048    0.106094   0.368763  -0.0232402 
H  2.03367  -1.59843  -5.83179   0.243499   0.03229    0.411728  
H  1.53291  -0.078338 -3.84158   0.136551  -0.618644  -0.2127    
H  1.83349  -1.12389   2.37183  -0.087513   0.13107   -0.254293  
H  1.35446   0.337509  4.1745   -0.387233  -0.0268894  0.243112  
36
Energy=-232.421715029 Properties=species:S:1:pos:R:3:forces:R:3
C  2.34319   3.07033      4.76968   -0.985684    0.297716   -0.777616 
N  3.07604   2.04582      4.03978    2.16908     1.84045     1.31556  
C  3.9799    1.41884      4.9797    -0.10901     0.00553659 -0.111998 
C  2.49337   1.29388      3.06279   -0.859011   -1.32654    -2.07944  
C  1.26061   0.636207     3.20712    0.398278   -0.100068    1.06512  
C  0.617366  0.00232131   2.17035   -0.937821   -0.267096    0.719257 
C  1.11906  -0.000621412  0.897452   1.31622     0.799451   -1.27003  
C  0.50408  -0.505253    -0.303105  -0.832583   -0.795512   -1.39659  
C  0.743743 -0.175469    -1.60789    0.609528    0.420581    2.63918  
C  0.283841 -0.786638    -2.81309   -0.773622   -1.20329    -1.28003  
C  0.726788 -2.06658     -3.22281   -0.309122    0.511056    0.315057 
C  0.287728 -2.64105     -4.3979    -0.2933     -0.579852   -0.2448   
C -0.656036 -1.99335     -5.19354    0.888592    1.44214     1.23053  
N -1.15406  -2.56054     -6.38134   -0.252523   -1.092      -2.12323  
O -2.06646  -3.36038     -6.26488    0.121619    0.254273    0.206542 
O -0.646039 -2.29574     -7.47361   -0.293278    0.179961    1.48821  
C -1.07402  -0.713555    -4.80426   -0.695062    0.064152   -0.0971753
C -0.626931 -0.104095    -3.63571    0.218262   -0.400323   -0.0723491
C  2.39961   0.557734     0.740545   0.430098    0.0608909  -0.151527 
C  3.10598   1.117        1.77151   -0.865633    1.12971     1.28546  
H  2.02918   3.85835      4.06164    0.174716   -0.150254    0.292147 
H  2.8519    3.54676      5.6399     0.00815737 -0.637953   -0.998163 
H  1.44738   2.5729       5.11195   -0.731322    0.25618     0.644104 
H  4.09428   0.412939     4.67626    0.422202   -1.24683    -0.188671 
H  4.97498   1.87309      5.0625    -0.297457    0.236831   -0.115099 
H  3.46569   1.43427      5.93576    0.335894   -0.219937    0.519218 
H  0.818397  0.485429     4.20887    0.231986    0.567756   -0.55909  
H -0.330313 -0.45206      2.43842   -0.0350681  -0.123358   -0.399382 
H -0.252705 -1.26908     -0.0906147  0.165616    0.0708874  -0.317056 
H  1.38971   0.665706    -1.82652    0.146576    0.170156    0.214732 
H  1.40177  -2.63382     -2.59552   -0.0047578   0.187962    0.0020897
H  0.599787 -3.65266     -4.66714    0.0229243   0.391108    0.0622753
H -1.88225  -0.267636    -5.39037    0.438325    0.120531    0.149267 
H -0.970388  0.881952    -3.30008    0.0286404  -0.534157   -0.412672 
H  2.8807    0.561729    -0.236324  -0.212794   -0.142369    0.209274 
H  4.00413   1.65959      1.53777    0.361332   -0.187785    0.236891 
36
Energy=-232.786221895 Properties=species:S:1:pos:R:3:forces:R:3
C  4.14853   1.91873  -4.69411   -0.980382   0.750842   0.636091 
N  4.17185   0.753577 -3.82137    0.81646   -0.824834  -3.26558  
C  5.53067   0.256681 -3.82424   -0.251942   0.0940484  0.418149 
C  3.42489   0.687567 -2.68246   -1.38248   -0.516178   2.02955  
C  3.38749   1.69791  -1.70734    1.05642    0.138438  -0.369079 
C  2.52341   1.68318  -0.637944   0.22085    1.24236    0.257745 
C  1.59855   0.689864 -0.464891  -0.749026  -1.94496   -0.421666 
C  0.567063  0.555488  0.530634  -0.748331   0.354668   1.29587  
C  0.081908 -0.597552  1.08179    0.717167   0.50501   -1.10671  
C -0.784752 -0.778736  2.20133   -0.51703    0.76177    0.618945 
C -1.36292   0.316779  2.88535   -0.0504022 -0.302871   0.0397207
C -2.17366   0.134364  3.98674   -0.604564   0.396176  -0.0581729
C -2.49307  -1.14939   4.42627    1.38527   -0.40557   -0.913233 
N -3.34963  -1.37779   5.51919   -0.688339  -0.158736   1.73268  
O -4.44055  -0.835008  5.48634    0.103579   0.0991212 -0.186051 
O -2.98057  -2.05638   6.48073    0.0605104  0.358245  -1.30606  
C -1.8985   -2.23442   3.76799   -0.248969  -0.600507  -0.224178 
C -1.05877  -2.07391   2.66985   -0.295668   0.216076   0.21098  
C  1.67936  -0.388126 -1.36355    0.256881  -0.581356  -0.238802 
C  2.58833  -0.446515 -2.38579    0.318896   1.48828   -1.0226   
H  3.10471   2.25904  -4.81879    0.370462  -0.183456  -0.0889015
H  4.62058   1.82155  -5.69949   -0.375853  -0.512211   0.979735 
H  4.66788   2.6806   -4.13116    0.398153   0.985534  -0.254619 
H  5.5122   -0.673565 -3.32294    0.245769  -1.16344    0.571691 
H  5.98165   0.110475 -4.81349   -0.467183   0.266375   0.186626 
H  6.11286   0.956005 -3.23205    0.768987   0.160152   0.0352608
H  4.15825   2.49     -1.68947   -0.625128  -0.346934  -0.444696 
H  2.61009   2.53851   0.0233543 -0.280382  -0.1975     0.245937 
H  0.166632  1.51108   0.888133   0.289857  -0.283855   0.186878 
H  0.369845 -1.54767   0.649343   0.396506   0.0414389  0.0245098
H -1.19992   1.32574   2.52997    0.0806347 -0.160477   0.0654805
H -2.65373   0.990727  4.46569    0.253625  -0.274882  -0.0882518
H -2.23752  -3.22958   4.06856    0.415419   0.247159  -0.0239243
H -0.613256 -2.9139    2.12318   -0.384272   0.259574   0.491699 
H  0.999466 -1.23346  -1.26924    0.113469   0.329047   0.0217916
H  2.48063  -1.2255   -3.1188     0.381044  -0.236549  -0.0368183
36
Energy=-232.497431578 Properties=species:S:1:pos:R:3:forces:R:3
C  3.29135  -4.30799  -3.21804     0.157812   -0.284598   0.203123  
N  2.83492  -2.95158  -3.49244     0.192559   -1.60456   -1.41799   
C  2.1682   -2.94704  -4.77752    -0.0930648   1.30155    0.147197  
C  2.30246  -2.20054  -2.48654    -0.997326    2.05602    2.01449   
C  1.32182  -2.66404  -1.59403    -0.263171   -0.52377   -0.996986  
C  0.898913 -1.94813  -0.499001   -0.524836   -0.905423   0.564763  
C  1.43744  -0.733338 -0.173054    1.06304     1.44995   -0.966649  
C  1.1754    0.118161  0.957346   -1.16368     1.1076     1.55624   
C  0.854774  1.44671   0.929114    0.848767   -1.3557    -1.29377   
C  0.40649   2.31618   1.96889     0.115765    0.334207   1.52959   
C  0.847694  3.65439   2.09868    -0.266152   -0.494136  -0.214957  
C  0.418084  4.45958   3.13344    -0.251188    0.539216  -0.0641027 
C -0.514438  3.98921   4.0567      0.664597   -1.26115   -1.30509   
N -0.990854  4.81591   5.09116    -1.48194     1.18157    1.53105   
O -0.415804  4.77536   6.16516     0.123851   -0.113671  -0.48804   
O -1.99867   5.50333   4.9095      1.10738    -0.779692  -0.329138  
C -0.930468  2.65545   3.9466     -0.823071    0.0152281  0.129451  
C -0.492602  1.81741   2.92542     0.140923    0.44103    0.188744  
C  2.34499  -0.194595 -1.10165     0.0455256   0.370986  -0.367869  
C  2.71928  -0.842823 -2.24809     0.425388   -1.98003    0.0194258 
H  3.37503  -4.81615  -4.19563     0.0572535  -0.100693   0.805077  
H  2.71487  -4.95838  -2.51968     0.0806008   0.603095  -0.388434  
H  4.29427  -4.18086  -2.83716     0.399352   -0.313654   0.42546   
H  2.63552  -3.71364  -5.33515     0.209628   -0.475781  -1.01986   
H  1.08472  -3.11816  -4.78993    -0.00455945  0.13       0.291177  
H  2.41523  -1.99171  -5.2303     -0.383845    0.271373  -0.332903  
H  0.746029 -3.58043  -1.81869     0.759969    0.318695   0.138339  
H  0.1417   -2.44398   0.098643   -0.00946868  0.356185   0.231504  
H  1.21593  -0.386208  1.9296     -0.339234    0.167353  -0.180135  
H  0.939038  1.98724  -0.00543104  0.0189086  -0.249561  -0.366336  
H  1.51355   4.08042   1.35977     0.0286301  -0.163114   0.0506992 
H  0.728206  5.5058    3.18305     0.0245807  -0.399858   0.00897972
H -1.73056   2.3392    4.62147     0.42506    -0.131272  -0.119001  
H -0.834921  0.78231   2.80591     0.043811    0.635576   0.30027   
H  2.79027   0.784098 -0.929546   -0.205639   -0.213236   0.133518  
H  3.53212  -0.434833 -2.82128    -0.126228    0.0702611 -0.417841  
36
Energy=-232.665701095 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73019   0.903509   1.38893    0.0757339  0.201934    0.150402 
N  5.9462    1.17278    0.190599   1.22649    0.0513155   0.125553 
C  6.81596   1.10373   -0.964713  -0.407317   0.681218   -0.521175 
C  4.68737   0.661981   0.0728446 -2.78016   -0.717719   -0.390404 
C  4.35283  -0.674739   0.34546    0.964729  -0.190326   -0.395587 
C  3.05941  -1.14085    0.361816   0.409328  -1.14527     0.443212 
C  1.98769  -0.317331   0.149189  -1.05769    1.91848    -0.376255 
C  0.581481 -0.613946   0.244127  -1.16921   -0.846668    0.167454 
C -0.486203  0.208542   0.0156249  1.44778    0.406677   -0.0195715
C -1.88107  -0.0782394 -0.0854456 -0.797561  -0.636274    0.381498 
C -2.78962   0.760197  -0.773832   0.348358  -0.236581    0.275723 
C -4.13584   0.46557   -0.840929  -0.304692  -0.0450668  -0.626163 
C -4.63346  -0.706635  -0.273871   1.60123    0.204182    0.873224 
N -5.99259  -1.06261   -0.354393  -2.06923   -0.0452479   0.217767 
O -6.44105  -1.26821   -1.46903    0.251957   0.0761185   0.0129373
O -6.69642  -1.10927    0.65738    1.24168   -0.038794   -0.690675 
C -3.74033  -1.52339    0.432776   0.047419  -0.726107   -0.0240597
C -2.38275  -1.23433    0.534096  -0.582358  -0.0425729  -0.29713  
C  2.29218   1.00199   -0.228786   0.202486   0.528131   -0.33011  
C  3.57251   1.47375   -0.342007   1.23167   -0.44411     1.30152  
H  7.75404   1.26452    1.1832    -0.453862  -0.227405    0.323004 
H  6.78609  -0.134403   1.79225   -0.198358   0.440071   -0.52676  
H  6.30735   1.55347    2.14114   -0.0670538 -0.00279205  0.58813  
H  7.64837   0.524136  -0.667773   1.09638   -0.781701   -0.238285 
H  6.4052    0.676263  -1.88771   -0.285798   0.232887    0.378497 
H  7.14645   2.12554   -1.12401    0.238356   0.206926   -0.56659  
H  5.14084  -1.44568    0.426068  -0.29663    0.719709    0.326258 
H  2.96328  -2.19532    0.596919  -0.412004   0.0373618  -0.0526303
H  0.384946 -1.65691    0.517808  -0.0700384  0.197803   -0.296913 
H -0.31188   1.26793   -0.125621   0.245062   0.00324354 -0.293101 
H -2.43084   1.64035   -1.291      0.0626375 -0.0337996   0.148841 
H -4.80992   1.09712   -1.42401    0.233375  -0.13237     0.288441 
H -4.13328  -2.48086    0.785544   0.199962   0.389951    0.199486 
H -1.66548  -1.88075    1.05425   -0.7031     0.218237   -0.209549 
H  1.49306   1.70827   -0.448576   0.279205  -0.293398    0.037171 
H  3.71527   2.53016   -0.481016   0.251221   0.0719582  -0.384159 
36
Energy=-232.380493116 Properties=species:S:1:pos:R:3:forces:R:3
C  2.08162   -4.93393   2.38574   -0.0321341   0.849546    0.631367 
N  1.21201   -4.64083   1.25421    1.18015    -2.04498     0.797688 
C  0.171269  -5.64572   1.21662   -0.666671    0.824119   -0.657819 
C  0.915629  -3.35298   0.918032  -0.577889    2.69992    -1.15099  
C  0.448905  -2.39049   1.82843   -0.561587   -1.0829      0.374532 
C  0.291498  -1.0626    1.50844   -0.295474    0.227692    1.00556  
C  0.619177  -0.568714  0.275274   0.893796   -1.03216    -0.898293 
C  0.611567   0.814924 -0.119693   0.536985    2.76003    -0.27255  
C  1.65792    1.66458  -0.347474  -1.0369     -2.79613     1.11475  
C  1.66153    3.00255  -0.844978  -0.906734    1.9078     -0.463377 
C  1.3366     4.11704  -0.0358827  0.127566   -0.378749   -0.321545 
C  1.30763    5.39779  -0.548211   0.350963    0.515415    0.381256 
C  1.65519    5.6372   -1.87679   -0.141187   -1.57043    -0.13525  
N  1.68429    6.93536  -2.41907   -0.36802     1.30567    -0.889977 
O  1.79085    7.86331  -1.6359     0.0595641  -0.133019    0.101403 
O  1.55897    7.10994  -3.63358    0.254579   -0.676269    1.0256   
C  1.94921    4.53192  -2.68675    0.647659   -0.0774654  -0.452775 
C  1.96156    3.2289   -2.19806    0.0027418   0.338068    0.261243 
C  0.989694  -1.52164  -0.689525  -0.00254035  0.292413   -0.368023 
C  1.06937   -2.86313  -0.42748    0.782628   -0.729753    1.81321  
H  2.05957   -4.08377   3.09119    0.371796   -0.204452   -0.120532 
H  3.14256   -5.21644   2.19172   -0.779302    0.357349   -0.402995 
H  1.57712   -5.76014   2.86524    0.648372   -0.265224    0.63245  
H  0.452109  -6.31149   0.445334   0.00837913 -1.18678    -0.897859 
H  0.0157981 -6.22342   2.13611   -0.105774    0.405682   -0.114187 
H -0.740901  -5.13793   0.918654  -0.446694   -0.192264    0.0306675
H  0.0555242 -2.6952    2.81544    0.674413   -0.00183852 -0.482068 
H -0.0700032 -0.442771  2.32179    0.0401057   0.327273   -0.278268 
H -0.407209   1.20782  -0.214694   0.280665    0.13849    -0.210212 
H  2.66405    1.32822  -0.130219   0.102221   -0.441228   -0.118931 
H  1.13385    3.98168   1.01836   -0.0708578  -0.144079   -0.134101 
H  1.10838    6.24905   0.106671  -0.0609391  -0.286733   -0.263387 
H  2.31008    4.75145  -3.69531   -0.363464   -0.201575    0.210837 
H  2.22271    2.35733  -2.81048   -0.13072     0.643108    0.123676 
H  1.2319    -1.20972  -1.70431   -0.116422    0.161819    0.246252 
H  1.50998   -3.5018   -1.17157   -0.299272   -0.308366   -0.117357 
36
Energy=-232.346997563 Properties=species:S:1:pos:R:3:forces:R:3
C -3.75386  -2.86394   -0.0495478   0.734401  -0.473551  -0.436311 
N -3.1143   -2.11522    1.02473    -1.79351   -0.508726  -0.0491241
C -3.24847  -2.83697    2.27259     0.304834   0.997595   0.416177 
C -1.94902  -1.44645    0.791733    2.43558    1.91372   -0.299338 
C -0.821444 -2.02089    0.182106   -0.526306  -0.908893   0.618025 
C  0.292621 -1.29924   -0.176427    0.513131  -0.905289  -0.388358 
C  0.369141  0.0551769  0.00155494 -0.762856   0.698309   1.0902   
C  1.45822   0.926974  -0.339965    2.55256    0.522611  -0.248476 
C  2.77366   0.697319  -0.0475209  -2.46043   -0.704949   0.320315 
C  3.93868   1.42055   -0.444052    0.969459   1.72928   -0.698983 
C  4.15597   2.76936   -0.075545   -0.142991  -0.56166   -0.224021 
C  5.26893   3.46446   -0.501905    0.48716    0.324538   0.332298 
C  6.24696   2.83369   -1.26925    -1.63478   -0.9951     0.419814 
N  7.40558   3.52197   -1.67475     2.33453    0.591778  -0.394111 
O  7.41628   4.01398   -2.78992    -0.358582  -0.159622   0.328295 
O  8.38842   3.55659   -0.9304     -1.34321   -0.159388  -0.361158 
C  6.01957   1.50687   -1.65909     0.712232  -0.329318   0.0958377
C  4.89311   0.793097  -1.26102     0.0245212  0.375511   0.330041 
C -0.697558  0.643875   0.702818   -0.0500087  0.396511   0.0598765
C -1.78058  -0.0625692  1.15295    -0.844225  -1.40549   -1.21132  
H -3.00708  -3.53983   -0.503854   -0.316763   0.0489116 -0.335567 
H -4.28787  -2.31627   -0.860686    0.680299   0.141356   0.826059 
H -4.46047  -3.48181    0.485251   -0.560324  -0.16584   -0.685245 
H -3.99765  -3.56158    2.09745    -0.661123  -0.854272   0.517429 
H -2.35938  -3.34355    2.66791     0.137318   0.269158  -0.226323 
H -3.63015  -2.11144    2.98436     0.143128  -0.0465543  0.617932 
H -0.73163  -3.1186     0.0885282  -0.451161   0.659075  -0.234462 
H  1.07683  -1.88396   -0.644987    0.219682   0.377929  -0.019554 
H  1.19602   1.85446   -0.861802    0.115347  -0.350985   0.0902448
H  3.03224  -0.146224   0.580346   -0.248785  -0.42909   -0.177751 
H  3.45775   3.27191    0.580805   -0.0609732 -0.1385    -0.128881 
H  5.44439   4.4871    -0.160373   -0.152978  -0.307162  -0.181076 
H  6.84131   1.00571   -2.17792    -0.467307   0.083357  -0.0751662
H  4.71754  -0.255752  -1.52934     0.330908   0.595362  -0.0166462
H -0.692543  1.71212    0.913932    0.219474  -0.189087  -0.0970225
H -2.62123   0.485433   1.53858    -0.07826   -0.131525   0.426354 
36
Energy=-233.037390513 Properties=species:S:1:pos:R:3:forces:R:3
C  0.523374  -3.13496    -4.56607  -0.695005   0.0962309  0.145596 
N  0.71619   -1.6903     -4.58357   0.775999  -0.410105  -0.37627  
C -0.101651  -1.08058    -5.61086   0.840285   0.193671  -0.231626 
C  0.868811  -1.01833    -3.40689   0.689413   1.69129    2.29663  
C  0.0105039 -1.15964    -2.30399  -0.767674  -0.208307  -0.671895 
C  0.256471  -0.587844   -1.07801  -1.12259   -0.874566   0.15361  
C  1.38945    0.137624   -0.828934  0.7988     0.920111  -0.132128 
C  1.74314    0.73574     0.427357 -0.152453   0.361889   1.29307  
C  1.08555    0.57605     1.61509  -0.0407775 -0.290261  -1.13724  
C  1.42626    1.04869     2.9181    0.836999   0.436339   0.338741 
C  2.70301    1.58537     3.20831  -0.234539   0.0750206  0.164576 
C  3.03516    2.01398     4.47701   0.333062   0.646404  -0.0942365
C  2.09402    1.9809      5.50483  -0.763118  -0.997912  -0.895179 
N  2.38098    2.45102     6.79977   0.467769   0.031996   1.54927  
O  3.04473    3.46996     6.88338   0.0446705  0.0313017 -0.204392 
O  2.01153    1.82245     7.79458  -0.121218   0.307138  -1.21753  
C  0.838768   1.42326     5.22644  -0.721577   0.184987   0.0911301
C  0.489233   0.962694    3.96052   0.300027   0.187365   0.287675 
C  2.21666    0.385225   -1.93826   0.323413   0.389456  -0.102338 
C  1.9529    -0.0947258  -3.19313  -0.581319  -1.76401   -0.127667 
H -0.535937  -3.33549    -4.32409   0.140847  -0.411965   0.131151 
H  1.1697    -3.77864    -3.92499  -0.280594   1.13268   -0.305975 
H  0.671114  -3.40464    -5.6017    0.160392  -0.521205  -0.254822 
H -0.951302  -1.70047    -5.71499  -1.36508   -0.456997  -0.390734 
H -0.440158  -0.0500065  -5.44745   0.498301  -0.311314   0.289768 
H  0.492378  -1.15475    -6.51658  -0.121619   0.344747  -0.518669 
H -0.981274  -1.63336    -2.42123   0.833806  -0.13083   -0.0842419
H -0.495715  -0.795647   -0.324716  0.213344   0.260496   0.162151 
H  2.5965     1.42273     0.393973 -0.192752  -0.430637   0.0359165
H  0.165263   0.00560508  1.63296   0.0100129 -0.159387  -0.255966 
H  3.43647    1.6974      2.42069  -0.101594  -0.161311   0.0870337
H  4.00691    2.47567     4.66606  -0.28079   -0.268857  -0.0193523
H  0.0889777  1.4953      6.01905   0.228103  -0.331358  -0.24853  
H -0.499925   0.555328    3.71861   0.450212   0.272991   0.421586 
H  3.11923    0.984176   -1.82707  -0.227156  -0.0616857  0.168039 
H  2.71269    0.00652179 -3.9469   -0.175608   0.226589  -0.347155 
36
Energy=-232.622340552 Properties=species:S:1:pos:R:3:forces:R:3
C  4.28951    2.07823   4.26873  -0.283463   -0.688029   0.371291 
N  4.73506    1.29393   3.12416   0.720721    1.28263   -0.201393 
C  5.94688    0.570511  3.44656   0.247766    0.49462   -0.60835  
C  3.82156    0.682995  2.31689  -1.79182    -1.13776   -2.16409  
C  2.77821   -0.131838  2.78648   0.861465   -0.262563   0.744503 
C  1.78153   -0.623385  1.97686  -0.451344   -0.565626   0.916563 
C  1.71106   -0.318665  0.644881  0.709053    1.22108   -0.910753 
C  0.653085  -0.661607 -0.269121 -1.74704    -0.529742  -0.981102 
C -0.0904996  0.140417 -1.08917   1.43742     0.426385   1.17959  
C -1.04354   -0.185888 -2.10079  -0.805504   -0.757865  -0.376494 
C -1.47155    0.740137 -3.0814    0.164505   -0.290499   0.393981 
C -2.40774    0.400269 -4.03622   0.173195    0.0981004 -0.681771 
C -2.92127   -0.894347 -4.09535   0.622675    0.0228836  1.64655  
N -3.84613   -1.29162  -5.0788   -1.64625    -0.241236  -1.05955  
O -3.51861   -1.12519  -6.24105   0.173251    0.0994826  0.154565 
O -4.95188   -1.73813  -4.76384   1.34603     0.271861   0.248846 
C -2.52032   -1.80425  -3.10771   0.191953   -0.710351  -0.0605244
C -1.59545   -1.47704  -2.1206   -0.288824    0.0206723 -0.597272 
C  2.79548    0.407595  0.122612  0.0138878   0.125278  -0.435588 
C  3.84928    0.835116  0.885076 -0.304741    0.699381   1.83927  
H  3.58569    1.46887   4.8639   -0.0661117   0.39847    0.0745547
H  3.846      3.088     4.10527   0.339893   -0.923409  -0.520549 
H  5.19495    2.17887   4.84934  -0.00246911  0.551786   0.439127 
H  5.82237    0.208139  4.43154   0.225508   -0.880645   1.27404  
H  6.22367   -0.270133  2.79842  -0.414773    0.497236  -0.137966 
H  6.72501    1.32758   3.45345   0.602271   -0.157358  -0.0859286
H  2.79486   -0.52633   3.8189   -0.0415974   0.696259  -0.462091 
H  1.04307   -1.23054   2.48915  -0.199671   -0.0289389 -0.373819 
H  0.440757  -1.73686  -0.261766 -0.00876401  0.214939  -0.168426 
H  0.0172199  1.21508  -1.01075   0.529892    0.125917   0.128913 
H -1.04115    1.73233  -3.11548  -0.0378708  -0.0621733  0.152424 
H -2.68254    1.11307  -4.81699   0.0187647  -0.189776   0.34384  
H -2.86151   -2.83579  -3.23068  -0.0449258   0.346745   0.325438 
H -1.24607   -2.18772  -1.3618   -0.459247    0.216434  -0.596778 
H  2.82862    0.658945 -0.936379 -0.199562   -0.19048    0.172804 
H  4.55441    1.51559   0.442971  0.415721   -0.1937     0.016147 
36
Energy=-232.226780128 Properties=species:S:1:pos:R:3:forces:R:3
C -6.6752    0.910942   1.62682     0.846217  -0.0513567  1.29192  
N -5.91015   1.09381    0.405071   -2.73001    0.695157  -0.385212 
C -6.89489   0.499166  -0.517901    2.15537   -0.981749  -2.09355  
C -4.55281   0.796359   0.403183   -0.27491   -1.00868   -0.521807 
C -3.64246   1.61689   -0.240322   -0.0702108 -0.205535  -1.25671  
C -2.30486   1.26957   -0.313815    0.159169   0.777864  -0.56262  
C -1.86788   0.0926111  0.241917    0.0993128 -1.08296    0.546752 
C -0.506933 -0.382594   0.111039    0.151377   0.688999  -0.16124  
C  0.603362  0.354323  -0.133243   -1.28055   -0.948241   0.756769 
C  1.91169  -0.177156  -0.285733   -0.793476  -0.346613  -0.152463 
C  2.12107  -1.50825   -0.623782    0.473565   0.165087  -0.368108 
C  3.37809  -1.93081   -0.927872    0.600615  -0.475366   0.10285  
C  4.45258  -1.06222   -0.732491    0.28271   -0.203813  -0.0653299
N  5.77233  -1.56864   -0.944288    1.20642    0.95744    0.156761 
O  5.95331  -2.65224   -1.46795    -0.370692   0.243605   0.221256 
O  6.69373  -0.82164   -0.588215   -0.675952  -0.773904  -0.297734 
C  4.27752   0.254524  -0.29944    -1.03385   -1.08356    0.126167 
C  2.96227   0.67667   -0.122111    2.35565    0.370211   0.0274514
C -2.80808  -0.7631     0.871533    0.406938   0.428357   0.0351833
C -4.13391  -0.427883   0.937792    0.175275   0.660823   1.20564  
H -5.99845   0.537659   2.39157    -0.136919   0.209291   0.558507 
H -7.53292   0.193323   1.52681     0.728732   0.793398   0.703302 
H -7.04321   1.87977    1.89285    -0.427502   0.501995   0.510207 
H -7.21308  -0.319467   0.0755811  -1.17461   -1.24524   -0.662334 
H -7.73614   1.10209   -0.871965    0.574055   0.242744   0.350299 
H -6.39322  -0.011741  -1.37511    -0.1669     0.891001  -0.0181095
H -4.0149    2.34745   -0.945177   -0.0461043  0.49593    0.542687 
H -1.58047   1.88058   -0.877166   -0.579948  -0.230253   0.371376 
H -0.427647 -1.44123    0.214754    0.16534   -0.533744  -0.0177336
H  0.587506  1.40018   -0.0334595  -0.355567   1.15734   -0.176305 
H  1.29638  -2.15194   -0.721459   -0.718605  -0.667917  -0.133689 
H  3.58863  -2.95091   -1.23961    -0.0514877  0.23116    0.0286965
H  5.11801   0.827266   0.00238654  0.432129   0.46136   -0.175704 
H  2.84803   1.68453    0.191092   -0.416177   0.619767   0.161235 
H -2.44269  -1.65293    1.34815     0.0176748 -0.335447  -0.0418246
H -4.8579   -0.934237   1.58319     0.472934  -0.417158  -0.606583 
36
Energy=-229.266997327 Properties=species:S:1:pos:R:3:forces:R:3
C -6.54217   -2.28287   -0.804632   1.34694   -1.43761     0.794034  
N -5.9624    -0.988417  -0.488896  -1.97374   -0.965238   -2.11962   
C -6.34208   -0.340713  -1.76722   -0.943088   1.77633     1.06224   
C -4.65756   -0.930824  -0.0146196  0.779656   0.0800287  -0.882011  
C -4.30951   -0.0764465  1.01737   -0.169454   0.555943   -0.199709  
C -2.99246    0.0405839  1.4259     0.393532   0.862069    0.577002  
C -2.00994   -0.683647   0.797273   1.62187    2.87177    -4.48113   
C -0.501319   0.0127966  0.359367  -0.58857   -1.22082     2.8831    
C  0.325683   1.00833   -0.0412082 -3.73945   -0.884133    0.797205  
C  1.71794    1.25396    0.189798   0.406343  -1.58219     0.6344    
C  2.16626    1.59804    1.45887    0.114665  -0.501056   -0.265897  
C  3.49038    1.48945    1.75215    1.02866    0.58132     0.0792256 
C  4.39121    1.19607    0.727661   0.0762471  0.358774   -0.242931  
N  5.79089    1.22179    1.01742    1.32141   -1.35272    -0.0192918 
O  6.28403    2.12523    1.66684   -0.62586   -0.228223   -0.259072  
O  6.43535    0.246912   0.607479  -0.60503    1.08357     0.193164  
C  3.9743     0.940569  -0.581117  -0.549204   0.730046    1.26666   
C  2.59933    0.940961  -0.802509   1.80938    0.00693146 -0.6383    
C -2.36392   -1.53327   -0.282298   0.187631  -0.159623    0.749398  
C -3.66434   -1.64447   -0.695996  -0.388106  -1.35897     1.13825   
H -6.17444   -3.00165   -0.0764058 -0.177543  -0.465891    0.125558  
H -6.29582   -2.6582    -1.83376   -0.125075   0.161879    0.712238  
H -7.60067   -2.16001   -0.708098  -0.595124  -0.27354     0.0864327 
H -6.50116    0.616514  -1.34056    0.0123842  1.99017    -0.664991  
H -5.71287   -0.293375  -2.66077    0.287547  -0.506052    0.496007  
H -7.3796    -0.654176  -2.03703    0.998276   0.0101509  -0.0289628 
H -4.99395    0.717517   1.28273   -0.279622  -0.455462    0.561997  
H -2.69152    0.763034   2.20239   -0.343382  -0.291308   -0.495318  
H -0.120493  -0.782955   0.958945   2.15485   -0.529444   -0.00155186
H -0.0599724  1.89682   -0.448498  -1.17332    0.980978   -0.946112  
H  1.46832    1.85769    2.20014   -0.714852   0.198199    0.755846  
H  3.88591    1.70523    2.74165   -0.12496   -0.0537256  -0.196413  
H  4.68945    0.893028  -1.36332    0.341346  -0.406138   -0.414523  
H  2.30059    0.728688  -1.79882   -0.553059  -0.201663   -0.512146  
H -1.59326   -2.1333    -0.727838   0.231355   0.08453    -0.381     
H -4.02348   -2.42814   -1.36977    0.557342   0.541135   -0.163776  
36
Energy=-226.662893614 Properties=species:S:1:pos:R:3:forces:R:3
C -4.08703   2.55003  -4.08229   0.58281   -1.20788    -1.43381  
N -4.60793   2.15682  -2.78395  -0.790343   2.43722    -1.69675  
C -4.88849   3.52666  -2.29133  -2.277     -0.301534    0.870782 
C -3.88468   1.25716  -2.0104    0.916728   0.50336     0.660248 
C -4.51726   0.234053 -1.32543  -0.274746   0.642362    0.60353  
C -3.80308  -0.604282 -0.48737   0.350248  -1.00389     1.65517  
C -2.45371  -0.41852  -0.314953  4.9149     3.30078    -0.428004 
C -0.887267 -0.363517  0.64782  -2.72267   -4.27985     1.23169  
C  0.463137 -0.448569  0.716026 -3.69021    0.70167    -1.87955  
C  1.16718  -1.34943   1.56773   0.114275  -0.00842625  0.894152 
C  1.33457  -2.71417   1.3692    0.102725   0.809478   -0.18268  
C  2.16933  -3.41105   2.18691   0.625162  -0.600082    0.938439 
C  2.70849  -2.77714   3.307    -0.470552   0.561988    0.474831 
N  3.47859  -3.52999   4.24797   1.65299   -1.43201    -0.0986506
O  3.07359  -3.77918   5.36825  -0.0851436  0.619447   -0.704302 
O  4.55508  -3.95101   3.80336  -1.08587    0.454447    0.478528 
C  2.47678  -1.42734   3.58331  -0.688426  -1.11917    -0.811023 
C  1.71809  -0.726984  2.64872   1.34778   -0.300681    1.91324  
C -1.81335   0.651404 -0.991581 -0.878686   0.475524   -1.58144  
C -2.51806   1.4891   -1.81392  -0.132786  -0.364406   -1.41995  
H -4.04075   3.63622  -4.09737   0.798865  -0.59775    -1.06345  
H -4.70402   2.20601  -4.955     0.338183   0.0111217   0.832423 
H -3.1041    2.13231  -4.14707   0.77025   -0.271271   -0.924556 
H -5.82499   3.27428  -1.86365  -1.24114    0.778201    1.61325  
H -4.2559    4.08574  -1.59575   0.376227  -0.594495   -0.196912 
H -5.1884    4.17308  -3.15139   0.179444  -0.27147     1.21019  
H -5.58935   0.286661 -1.19459  -0.0657162 -0.502085   -0.621864 
H -4.30308  -1.38211   0.11299   0.0533875  0.422594   -0.432516 
H -1.48805  -0.917735  1.33312   0.886682  -0.944201    1.74008  
H  1.07189   0.235164  0.200312  0.756421   0.523768   -1.08369  
H  0.880785 -3.17485   0.541034 -0.504246  -0.475725   -0.805273 
H  2.36772  -4.47096   2.04781  -0.061584   0.245754   -0.0512977
H  2.75556  -1.02567   4.52484   0.403206   0.378313    0.361749 
H  1.56628   0.300813  2.86672  -0.249798   0.686108   -0.183571 
H -0.74932   0.750452 -0.889093 -0.0677191  0.590286   -0.731636 
H -2.05154   2.18727  -2.51536   0.116363   0.132493    0.852625 
36
Energy=-230.448541071 Properties=species:S:1:pos:R:3:forces:R:3
C -0.413987   1.0911     5.72163   1.72687    1.18638    -0.951048 
N -1.49979    1.01995    4.75856   0.333525  -0.98568     1.91596  
C -2.27938   -0.0585033  5.41066  -1.17848   -0.0440934   0.330815 
C -1.19102    0.931474   3.40664   0.33629   -1.03687    -0.476184 
C -1.90281    1.65137    2.4626   -0.817328  -0.231722    0.0247579
C -1.64878    1.49212    1.11156  -0.77805    0.575398   -0.0307527
C -0.691934   0.601629   0.69145  -2.36593   -2.50813    -1.47156  
C -0.929555  -0.0558961 -0.712332  1.86502    1.63435     0.440572 
C -1.84428   -0.144298  -1.70779  -0.541326   0.836311    1.69183  
C -1.76568   -0.589761  -3.0775    1.39149    0.278357    1.08122  
C -2.60724   -0.220308  -4.11924   0.4059     0.131461    0.58729  
C -2.19875   -0.400627  -5.40444   0.177667  -0.636425   -0.978098 
C -1.01863   -1.10364   -5.64983   0.523316   0.322073    0.309429 
N -0.638121  -1.36773   -7.00265  -0.424971  -1.21306    -1.59622  
O  0.263816  -0.769126  -7.55883  -0.457072  -0.145994    0.770128 
O -1.29511   -2.26672   -7.54483   0.617365   0.984903    0.519455 
C -0.201408  -1.57169   -4.6178   -1.40321    0.414063   -0.102577 
C -0.599363  -1.25269   -3.32188   1.45061   -1.39632    -2.04133  
C  0.0129939 -0.15984    1.65886   0.163345   0.497741   -0.903914 
C -0.242161  -0.0124742  2.99593   0.969708   1.26726     0.0173468
H -0.117273   2.13301    5.81425   0.33319    0.179977    0.0363799
H  0.490212   0.484551   5.44745  -0.529596   0.428464    0.331824 
H -0.822685   0.73463    6.64398   0.889963   0.782264    0.634433 
H -3.05124    0.591446   5.73534  -1.93501   -0.210245    0.545512 
H -2.6725    -0.934012   4.88576   0.356409   0.424758   -0.41585  
H -1.80548   -0.362424   6.37531  -0.679919  -0.893817   -1.31148  
H -2.85013    2.08539    2.75152   0.354688   0.651965    0.193167 
H -2.25018    2.01044    0.346634  0.276573  -0.262482    0.599882 
H  0.101917  -0.225748  -0.924368  0.625568  -1.09344    -0.96022  
H -2.82181    0.216912  -1.57367  -1.33451    0.596748    0.990268 
H -3.51159    0.269188  -3.90349  -0.943      0.53636     0.188923 
H -2.80098   -0.0896221 -6.25456   0.0906313 -0.00704773  0.257033 
H  0.58894   -2.24548   -4.8344    0.684029  -0.0744573  -0.0708731
H  0.0421941 -1.60224   -2.55172   0.168299  -0.0537482   0.613544 
H  0.794919  -0.811739   1.31814   0.0221486 -0.444683   -0.0772574
H  0.403612  -0.407902   3.78569  -0.3742    -0.490625   -0.692399 
36
Energy=-231.457179196 Properties=species:S:1:pos:R:3:forces:R:3
C -2.96513   -5.31486   1.49042    1.71374   -1.19967   -0.537459 
N -2.87447   -4.05112   2.20201   -1.56583   -3.26457    1.1856   
C -4.25765   -4.11943   2.72512    0.881033   2.80599    2.56714  
C -2.34708   -2.94484   1.54713   -0.973578   0.506223  -0.523271 
C -1.47078   -2.08592   2.1878    -0.809567   0.598199   0.757557 
C -1.01811   -0.938617  1.56011    0.530723   0.580264   0.499252 
C -1.44845   -0.631929  0.292923  -0.502442  -0.631245  -1.74739  
C -1.07853    0.530298 -0.498891   1.21587    0.713078   0.752492 
C  0.102243   1.19247  -0.44625   -1.42704   -0.906536   1.18195  
C  0.372862   2.51706  -0.926549  -0.170541  -0.390907  -0.621763 
C  0.899608   3.60703  -0.245059   0.217314  -0.716659  -0.332402 
C  1.30299    4.70166  -0.945203  -0.0131465  0.944008  -0.439762 
C  1.02636    4.77435  -2.31098   -0.456026  -0.235915  -0.957352 
N  1.34013    5.96099  -3.0454     0.944194   1.37359    0.938473 
O  0.859495   6.21421  -4.13445    0.0811257 -0.653581   0.51458  
O  2.10806    6.72513  -2.44529   -0.530161  -0.364377  -0.784082 
C  0.408779   3.72959  -3.00312   -0.0500858  0.227122   1.47428  
C  0.128879   2.5812   -2.26664   -0.146009   1.7274    -2.21081  
C -2.37266   -1.49589  -0.348982   0.444329   0.0543164  0.251973 
C -2.83055   -2.62678   0.272319   0.960603  -0.658735  -0.40754  
H -3.95323   -5.7253    1.68376    0.793575  -0.802072  -0.594431 
H -2.19638   -6.07575   1.79162   -0.336509   0.734411  -0.19031  
H -2.85385   -5.07937   0.452635   0.223664  -0.673252  -0.938525 
H -4.39604   -3.08184   2.89211   -1.36476    1.43116    0.39558  
H -5.10015   -4.56572   2.18882    0.421025   0.417414  -0.157469 
H -4.20148   -4.52052   3.76602   -0.105259  -0.325118  -0.779228 
H -1.39322   -2.13735   3.26511    0.558834  -0.491751  -0.0715579
H -0.371123  -0.21344   2.08066   -0.303271  -0.572444  -0.223022 
H -1.88207    0.925764 -1.07827   -0.415471   0.472317  -0.171364 
H  0.96253    0.728296 -0.0609216  0.728479  -0.649444   1.11723  
H  1.057      3.54073   0.791682   0.144009  -0.0384448  1.06203  
H  1.76054    5.56278  -0.464334  -0.0924019 -0.232963  -0.0893247
H  0.0597497  3.88544  -3.99279    0.137049  -0.066307  -0.674346 
H -0.325068   1.79202  -2.8126    -0.197545  -0.693149  -0.0566801
H -2.65772   -1.27134  -1.35932   -0.238196   0.1042    -0.179459 
H -3.36875   -3.42825  -0.242552  -0.297727   0.877448  -0.0105989
36
Energy=-231.555780957 Properties=species:S:1:pos:R:3:forces:R:3
C -4.49795   -1.96973   -4.40813  -1.04702    0.913097    0.379806
N -3.10306   -1.6502    -4.15566  -1.19638   -1.93905    -2.17459 
C -2.56822   -2.96974   -4.5685    1.76042    1.16054    -1.47861 
C -2.74782   -1.07573   -2.94131   0.185876  -0.852991    0.712187
C -1.83244   -0.0390691 -2.88194   0.978887  -0.369579   -0.26801 
C -1.41682    0.469496  -1.66382   0.510765   0.442833   -0.831822
C -1.90075   -0.0629683 -0.494493  1.44168   -0.521207    0.861288
C -1.12908    0.225584   0.741451 -1.20335    0.65313     0.072853
C -0.0792376  1.03433    1.02294  -0.0741983 -0.266666   -1.21004 
C  0.589866   1.33646    2.26392  -1.51928   -0.601027   -0.388263
C  1.65084    2.20794    2.47559  -0.67324   -0.00490683 -0.26117 
C  1.92031    2.6387     3.73772   0.544301  -0.146832    0.89643 
C  1.23441    2.06874    4.81095   0.222941  -0.346451    0.135114
N  1.62141    2.42505    6.14026  -0.876295   0.94066     1.32912 
O  2.79007    2.42163    6.47991  -0.390645  -0.114961   -0.553325
O  0.696777   2.77944    6.88406   0.86318   -0.587645   -0.665669
C  0.227575   1.11691    4.63124   1.01248    0.479363   -0.871924
C -0.0966314  0.801993   3.31395   0.104014  -0.26568     3.10993 
C -2.81304   -1.14762   -0.55679   0.186847   0.864511    0.489811
C -3.21922   -1.66016   -1.75967  -1.08322    0.982566   -0.128048
H -4.63427   -3.02595   -4.18904  -0.797607  -0.0114803   0.116296
H -4.83348   -1.77668   -5.46208   0.600964   0.0135777   0.846035
H -5.06933   -1.36993   -3.73093  -1.03738    0.432209    0.193154
H -1.64078   -2.5907    -4.91461   1.96452   -0.738001   -0.303002
H -2.43943   -3.83254   -3.90852  -0.428559   0.522626    0.375304
H -3.06712   -3.27715   -5.51934   0.17979    0.109911    0.916164
H -1.21419    0.153341  -3.74796  -0.525136   0.500113   -0.2704  
H -0.641669   1.25079   -1.59928  -0.560377  -0.486795   -0.269552
H -1.70213   -0.19451    1.53699   0.184694  -0.587784    0.763009
H  0.365627   1.61929    0.271976  0.42181    0.335784   -1.50697 
H  2.17891    2.58833    1.6507    0.556968   0.434817   -0.851158
H  2.71155    3.35315    3.95126  -0.170909  -0.156589   -0.111961
H -0.14875    0.58218    5.4667   -0.507233  -0.0585773   0.455021
H -0.874823   0.0895459  3.19659  -0.333916  -0.289359   -0.22684 
H -3.22355   -1.51717    0.363741  0.0440335 -0.302186    0.255969
H -4.06683   -2.34229   -1.87524   0.660571  -0.137976    0.463858
36
Energy=-227.774808616 Properties=species:S:1:pos:R:3:forces:R:3
C -3.95311   1.51274   4.88607    1.74462   -1.47823    1.04533  
N -3.39847   2.24328   3.75902   -2.24874   -0.251508   0.827493 
C -4.68066   2.68401   3.16037   -0.292292   1.41098   -0.469084 
C -2.43797   1.62482   2.96795   -0.275624  -0.723192  -0.812008 
C -1.32842   2.31906   2.51737   -0.313734   0.399373  -0.258248 
C -0.421421  1.72354   1.65835    0.890158   0.309984  -1.14483  
C -0.622876  0.434616  1.23043   -4.39627   -0.804445  -3.71175  
C -0.611439 -0.251271 -0.448263   2.72239    0.937036   1.59567  
C -0.912549 -0.54237  -1.7367    -1.05656    1.26685    4.14547  
C -0.129476 -1.36143  -2.61053    0.466118  -0.245428  -0.0510724
C -0.372933 -2.66655  -3.01959   -0.188142   0.854159  -0.070112 
C  0.382239 -3.20719  -4.01384    0.837489  -0.532081  -0.73064  
C  1.49015  -2.50196  -4.48538    0.704668   0.551926   0.347391 
N  2.36935  -3.1045   -5.4391    -0.46935   -1.36525   -1.44064  
O  3.57775  -3.12597  -5.29602   -0.716516   0.508435   0.264446 
O  1.78574  -3.64788  -6.38668    0.629856   0.471359   0.803353 
C  1.81412  -1.22495  -4.02032   -0.824343  -1.17876    0.595136 
C  0.93849  -0.664584 -3.09359    1.98803   -0.115101  -1.37309  
C -1.77822  -0.263684  1.66655    0.525976   0.0661868  0.694859 
C -2.68308   0.325224  2.50856    0.861109  -0.579575   1.43614  
H -3.33435   1.72049   5.75563    0.144024  -0.22159    0.297977 
H -4.00292   0.400635  4.73978   -0.0147882  0.715994   0.261304 
H -4.93919   1.90376   5.02598    0.20688   -0.564134   1.41992  
H -4.50805   3.71125   3.35687   -0.687369   1.77736   -0.774781 
H -4.96859   2.50693   2.12003    0.61757   -0.276302   0.133972 
H -5.53194   2.45254   3.84539    0.226767   0.0860058 -1.79938  
H -1.33743   3.39884   2.5743     0.417376  -0.0654727  0.671541 
H  0.431496  2.28393   1.2413    -0.583561  -0.0994165  0.256494 
H  0.342727 -0.519202 -0.0538988  1.20871   -1.78431   -1.11409  
H -1.74929  -0.111701 -2.20405   -1.30989    0.357051  -0.380891 
H -1.18907  -3.1905   -2.61536   -0.794122  -0.568046   0.433766 
H  0.204746 -4.20815  -4.39943   -0.0126234  0.228542   0.0889069
H  2.75074  -0.793861 -4.27021    0.348276   0.428708  -0.374194 
H  1.19152   0.312305 -2.76405   -0.17622    0.625658   0.386246 
H -1.89368  -1.28804   1.36684   -0.25312   -0.164362  -0.281268 
H -3.46722  -0.22345   3.03883    0.0732488  0.0215872 -0.91934  
36
Energy=-232.187528365 Properties=species:S:1:pos:R:3:forces:R:3
C  3.60439     3.06744   -0.581886   0.212756  -1.22973     -0.949337 
N  2.2022      3.34969   -0.838554   0.513518   1.8123      -0.710709 
C  2.07116     4.65044   -0.147134   0.0328406 -0.310267     0.25231  
C  1.26606     2.34562   -0.623255  -0.360491  -0.133906     0.986364 
C  0.230283    2.13108   -1.51614   -0.804467   0.926389     0.298723 
C -0.74832     1.18885   -1.25207   -0.770967  -0.0867358   -0.598392 
C -0.708786    0.463435  -0.0870685  0.976203  -0.898488     1.51214  
C -1.62686    -0.577353   0.36299   -0.826054   0.290893    -1.45559  
C -2.2887     -1.45395   -0.430114   1.14391    1.09125      1.27939  
C -3.34222    -2.29863    0.0107978  0.218263   0.381636     0.300926 
C -4.18069    -1.94902    1.06183   -0.239715  -0.219006    -0.420862 
C -5.26983    -2.71829    1.33222   -0.589742  -0.793631     0.546207 
C -5.42972    -3.92999    0.658904  -0.119999  -0.125711    -0.779067 
N -6.52519    -4.78218    1.0035    -0.576847  -0.896259     1.58369  
O -7.3688     -5.13074    0.198525   0.785807   0.397445     0.0745894
O -6.52151    -5.14613    2.18727   -0.140446   0.416876    -1.06113  
C -4.54512    -4.35188   -0.336835   0.0312159  1.14568      0.97317  
C -3.51733    -3.47077   -0.663682  -1.11458   -1.95717     -0.209044 
C  0.334709    0.708502   0.842281  -0.100348  -0.0255231   -0.46471  
C  1.29929     1.6467     0.589371   0.729569  -0.834221    -0.649412 
H  4.14299     4.00963   -0.648024   0.440426  -0.482239    -0.0926902
H  4.07318     2.33654   -1.29368   -0.707604   0.487977     0.497548 
H  3.64764     2.68043    0.414699   0.91841   -0.284281     0.761512 
H  2.87928     5.10912   -0.657212   0.0393661  1.86096     -0.469747 
H  1.15379     5.24259   -0.213245   0.0204841 -0.734681    -0.160003 
H  2.44222     4.62251    0.905975  -0.766341  -0.271566    -0.145842 
H  0.00941246  2.89948   -2.24418    0.466607  -0.342295    -0.480727 
H -1.61288     1.05188   -1.92232    0.617837   0.106414     0.251243 
H -1.87333    -0.509794   1.39857   -0.157239  -0.0641846    0.502434 
H -1.93064    -1.68711   -1.39004    0.342794   0.228251    -1.15931  
H -4.011      -1.0514     1.58096    0.0908894  0.866132     0.509019 
H -5.98004    -2.46503    2.11553    0.158317  -0.000426325 -0.186011 
H -4.59686    -5.34654   -0.702244  -0.17596   -0.388073    -0.522813 
H -2.86506    -3.80075   -1.43348    0.585914   0.0888542   -0.475045 
H  0.382493    0.0960891  1.7227    -0.0432805 -0.00307126   0.30631  
H  2.2305      1.73028    1.15767   -0.831043  -0.0195911    0.354879 
36
Energy=-232.006214172 Properties=species:S:1:pos:R:3:forces:R:3
C -3.88911    5.04156    0.329081   0.257603  -0.163917   1.32146  
N -2.87807    4.49672   -0.561115  -2.09836    3.11764   -0.524586 
C -3.59528    4.86558   -1.80438    2.66571    0.470392  -1.0833   
C -2.39356    3.21402   -0.335718  -0.749578  -0.734897  -0.572242 
C -1.04424    2.92883   -0.454474   0.104137   0.0284397 -1.24149  
C -0.579661   1.63269   -0.315255   0.904826  -0.182566  -0.159002 
C -1.46059    0.608335  -0.0709708 -1.54311   -0.633929   0.671893 
C -1.15794   -0.805153   0.110615   1.66241   -0.203057   0.109811 
C -0.0284616 -1.31609    0.657156  -1.44699    1.19003    0.218326 
C  0.400537  -2.67306    0.75014   -1.25794   -0.391078  -0.592384 
C -0.542741  -3.67034    0.963666   0.371551  -0.231114  -0.542116 
C -0.194346  -4.97166    0.773091   0.264087  -1.04397    0.137637 
C  1.14284   -5.28838    0.530676  -0.0598957  0.0410992 -0.295821 
N  1.50241   -6.66856    0.434473   1.38166   -1.04962    0.593835 
O  0.920858  -7.42868   -0.317301  -0.0978722  0.671457   0.367419 
O  2.44903   -7.01402    1.15443   -0.887604   0.383218  -0.764963 
C  2.13061   -4.30801    0.407392  -1.43042   -0.0617474  0.772023 
C  1.70141   -2.98547    0.486254   1.4794    -1.24341    0.042521 
C -2.84667    0.897622   0.0169048  0.499197   0.0860159  0.130638 
C -3.31143    2.17708   -0.129991   0.0994609  0.332066   1.25348  
H -4.83554    4.56989    0.0761227 -0.565032   0.181214   0.400678 
H -4.01392    6.15511    0.25777    0.442309  -1.06295   -0.0666285
H -3.59046    4.77376    1.32101   -0.170394   0.0884856  1.04826  
H -2.80196    4.62598   -2.46533    0.296593  -0.464129  -1.95456  
H -4.54749    4.43911   -2.133      0.147991  -0.251781   0.687437 
H -3.6253     5.98039   -1.86611   -0.359299  -0.794992   0.327799 
H -0.408875   3.64233   -0.960925   0.150603   0.326998   0.665726 
H  0.48247    1.38099   -0.470087  -0.587738   0.310136   0.164959 
H -1.85972   -1.45599   -0.360185  -0.256124  -0.464977  -0.292343 
H  0.568032  -0.736699   1.29944    0.877416   1.43374    0.106255 
H -1.53398   -3.40382    1.18821   -0.957007   0.248609   0.262495 
H -0.905882  -5.78605    0.885335   0.107886   0.190717  -0.0623655
H  3.1539    -4.58786    0.396754   0.539304  -0.0936099 -0.377238 
H  2.46285   -2.25436    0.373911   0.227774   0.742794  -0.12173  
H -3.5166     0.0953121  0.261776  -0.223049  -0.186018  -0.111387 
H -4.32637    2.48962    0.133271   0.210516  -0.585281  -0.52049  
36
Energy=-226.456642508 Properties=species:S:1:pos:R:3:forces:R:3
C -6.12757   2.53424   -1.07949   -0.457329  -0.471817  -2.27263  
N -5.87349   1.51409   -0.0762985 -3.30547    2.38652   -0.33704  
C -6.19257   2.40109    1.06342    0.190431  -3.13547    2.93937  
C -4.72534   0.738248  -0.179634   0.867138   0.750992   0.672849 
C -4.76031  -0.624873   0.0586454 -0.095974   0.199554   0.827083 
C -3.59862  -1.37678    0.0404478  1.28156   -1.34213    0.7407   
C -2.39045  -0.771036  -0.20124    3.01495    4.92109    0.360588 
C -0.593066 -0.482568   0.217952  -0.0099206 -4.7       -0.246912 
C  0.649459  0.0352231  0.0646591 -3.66286    0.83094    0.420433 
C  1.94788  -0.56591    0.112841  -0.44022   -1.65745    0.884017 
C  2.41185  -1.12355    1.29762    0.0486673 -0.380119  -0.452865 
C  3.47031  -1.97778    1.26471    0.968773  -0.250378   0.177044 
C  4.17093  -2.14555    0.0696655  0.0903668 -0.113843   0.0896151
N  5.34813  -2.956      0.0900853  1.02942   -0.31206   -1.28778  
O  5.57017  -3.72049    1.01063   -0.328014   0.491598  -0.165033 
O  6.09135  -2.84027   -0.893786  -0.593924  -0.154075   1.00087  
C  3.78192  -1.51873   -1.11683   -0.251179   0.425903   1.53662  
C  2.61943  -0.754013  -1.05897    1.50317   -0.464127  -0.951348 
C -2.35257   0.631409  -0.411825  -1.40467    0.489136  -0.897715 
C -3.49835   1.38045   -0.384901  -0.704187   0.103347  -1.38768  
H -6.46354   3.42629   -0.55647   -0.0573029 -0.0167815 -1.66594  
H -6.90136   2.2546    -1.8435     0.637095  -0.0897232  0.495774 
H -5.19022   2.71423   -1.56302    0.285364   0.531361  -1.02575  
H -5.38701   2.13723    1.69988    1.00211    0.497692   1.62627  
H -6.30658   3.48517    0.972086   0.286511  -0.67197    0.306841 
H -7.06914   1.96039    1.59719    0.0653414  0.562637  -0.450861 
H -5.62269  -1.03833    0.56324   -0.271262  -0.219568  -0.723882 
H -3.60258  -2.45043    0.29085   -0.237654   0.551728  -0.103592 
H -0.712847 -1.52662    0.400573   1.8533    -1.26855    0.501587 
H  0.80656   1.07377    0.0922169 -0.384951   1.7543    -0.753904 
H  1.88944  -0.944925   2.19159   -0.541428   0.162058   0.882757 
H  3.8448   -2.47351    2.15696   -0.110507   0.0691143 -0.192045 
H  4.43005  -1.52934   -1.9567     0.119243  -0.289769  -0.588661 
H  2.33024  -0.298957  -1.97343   -0.549863   0.356229  -0.450338 
H -1.40832   1.08167   -0.652889  -0.393534   0.640827  -0.238855 
H -3.55918   2.41228   -0.74366    0.556808  -0.187187   0.730403 
36
Energy=-233.556764414 Properties=species:S:1:pos:R:3:forces:R:3
C -0.296399   2.48382    4.95727  -0.188051   0.617015   0.456609 
N  0.713239   2.07585    4.05162   1.08893    0.0371618 -0.252076 
C  2.07801    2.55134    4.26948  -0.754091  -0.430787   0.136217 
C  0.308923   1.60674    2.84129  -0.0123065 -1.02987   -1.24799  
C -0.967145   1.85005    2.30062   0.506109  -0.596092  -0.807749 
C -1.37598    1.31926    1.08302  -0.676228   0.292995   0.782547 
C -0.581201   0.447345   0.354924  0.280326   0.107693   0.147244 
C -0.986729  -0.249807  -0.813765  0.639691  -0.0263771  0.21329  
C -2.21971   -0.482981  -1.2039   -2.64523    0.150972  -0.960995 
C -2.64443   -1.24395   -2.34696  -0.0575905 -0.302408  -1.00929  
C -1.73045   -1.74235   -3.31066   0.752179   0.259099   1.40778  
C -2.15451   -2.51345   -4.34039   0.435994   0.0339483 -0.375016 
C -3.50066   -2.71788   -4.54815  -0.682006   0.375922   0.556753 
N -3.9295    -3.37732   -5.70012   0.497637  -0.608836  -0.83057  
O -3.07994   -3.70927   -6.51893  -0.258962   0.044788   0.118381 
O -5.11309   -3.58656   -5.83145  -0.652952  -0.157688  -0.213928 
C -4.45901   -2.19073   -3.68027   0.897069   1.22655    0.653662 
C -4.03759   -1.42204   -2.59532   1.60129   -1.05044   -1.00764  
C  0.681755   0.179134   0.867186  0.632894   0.854539   0.918238 
C  1.09992    0.72235    2.06704   0.451617   0.093253   0.121247 
H  0.0642333  2.43203    6.00302  -0.155013   0.073807  -0.544352 
H -1.12933    1.79607    4.81593  -0.152728   0.181088   0.349093 
H -0.595309   3.51788    4.70296  -0.260873  -0.127846   0.508661 
H  2.56945    1.8612     4.93949   0.378274  -0.103374   0.300643 
H  2.61106    2.61542    3.35107   0.368889  -0.337119  -0.867259 
H  2.13776    3.55749    4.66473  -0.468093   0.221965   0.428362 
H -1.63001    2.47417    2.81996  -0.758209   0.745795   0.427764 
H -2.38143    1.5633     0.727871  0.423637  -0.0556517  0.106492 
H -0.232222  -0.761541  -1.36003   0.766493  -0.215215  -0.171581 
H -3.1176    -0.0408258 -0.783109  0.403642   0.201656   0.712864 
H -0.637189  -1.58677   -3.18915  -0.982822  -0.0144978 -0.0340813
H -1.44338   -2.89937   -5.03988   0.138773  -0.227267  -0.320325 
H -5.48699   -2.19025   -3.94538  -0.587251  -0.403123  -0.0673866
H -4.72965   -0.990133  -1.93414  -0.731564   0.370228   0.59392  
H  1.42025   -0.378851   0.33468  -0.0317922 -0.540575  -0.313166 
H  2.08349    0.404547   2.41254  -0.207681   0.338694   0.0836334
36
Energy=-233.163453839 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63685   -1.03341    0.377886  -0.856428   0.112656   0.0152093 
N -5.61258   -2.00044    0.526028   0.728821  -0.722307  -0.357307  
C -5.94435   -3.32753    1.04088    0.481272   0.646307  -0.492438  
C -4.33565   -1.53492    0.559997   1.67986   -0.0289531 -0.51007   
C -4.0038    -0.196951   0.842127   1.02021   -0.559649  -0.0458542 
C -2.69414    0.267656   0.823128  -0.913669   0.569997  -0.235094  
C -1.63132   -0.538823   0.446247  -0.581323   0.124042  -0.1656    
C -0.318808  -0.0379767  0.227322   0.359829  -0.885172   0.105066  
C  0.0677844  1.12332   -0.250963   0.0726448  3.15042    0.030615  
C  1.41179    1.62823   -0.399629   1.41515   -1.08208   -0.919187  
C  1.75914    2.9981    -0.52314   -1.91018   -0.485985   0.859046  
C  3.04736    3.37755   -0.7        0.206303   0.395245  -0.340617  
C  4.02995    2.43292   -0.898178  -0.525425  -0.968195   0.00464756
N  5.31605    2.8487    -1.24313    1.68496   -0.138314   0.426777  
O  6.25155    2.36972   -0.612414  -0.317916   0.0342282 -0.305139  
O  5.44492    3.65      -2.13937   -0.0888736  0.397762  -0.237086  
C  3.74295    1.06686   -0.865894  -1.31575    0.202014  -0.176206  
C  2.42668    0.658205  -0.651323   0.640774   2.21054    0.434266  
C -1.92741   -1.86364    0.151962  -0.930622  -0.514731   0.533986  
C -3.22597   -2.33465    0.190768  -0.151192  -0.411208   0.15858   
H -6.24694   -0.0889807 -0.0491645 -0.390613  -0.732664   0.0810522 
H -7.02826   -0.856005   1.37892   -0.646725   0.513952   0.0398662 
H -7.41869   -1.45969   -0.278092   0.134555   0.379964   0.268344  
H -5.36424   -3.50193    1.93519    0.139706  -0.231419   0.280831  
H -6.98371   -3.39563    1.25721   -0.860793   0.312206   0.40234   
H -5.78273   -4.1298     0.332086   0.482544  -0.0950963 -0.396226  
H -4.76679    0.473606   1.10066   -0.679561   0.797329   0.462346  
H -2.51902    1.32052    1.06276   -0.0178812 -0.421202  -0.0623335 
H  0.45162   -0.760437   0.34587    0.52854   -0.696129   0.261997  
H -0.567247   1.98694   -0.423249  -0.874646  -0.428085   0.0958461 
H  0.994096   3.79182   -0.385579   0.447232  -0.789702  -0.113943  
H  3.28821    4.41763   -0.764338   0.198066   0.352484  -0.0250557 
H  4.45608    0.356146  -1.20257    0.622535  -0.353979   0.144745  
H  2.16838   -0.359564  -0.643047  -0.086655  -0.90213   -0.104721  
H -1.17766   -2.60144   -0.031923   0.527105   0.0043334 -0.375873  
H -3.36176   -3.37219   -0.113921  -0.221862   0.243525   0.257191  
36
Energy=-233.026275526 Properties=species:S:1:pos:R:3:forces:R:3
C  3.9285    0.850852  -2.21726    0.772961  -0.0676822    0.134889 
N  2.89987   1.81393   -2.07442   -0.310039   1.25444     -0.450151 
C  3.23904   3.23113   -2.18742   -0.591523  -0.745051    -0.171409 
C  1.75488   1.41288   -1.46075   -1.69637   -0.197353     0.190774 
C  1.66948   0.268013  -0.647194  -1.00834    0.554706    -0.0449594
C  0.476742 -0.150414  -0.0695107  0.301695  -0.628005     0.0847325
C -0.727889  0.488093  -0.320933  -0.195766   1.17327     -0.741671 
C -2.06915   0.181823   0.0687566  0.48873   -1.37547      0.100537 
C -2.31394  -0.698065   1.01359   -0.15074   -0.801734     2.5501   
C -3.60831  -1.12649    1.48344   -1.70316   -1.1503      -0.464912 
C -4.05818  -1.09025    2.82835    1.76462    1.18739     -0.606299 
C -5.29652  -1.5266     3.16132   -0.282006  -0.386236     0.426182 
C -6.09456  -2.13932    2.22069    0.807732   0.0532087   -1.0498   
N -7.29954  -2.72121    2.61474   -1.18636   -1.06775      0.890236 
O -7.25057  -3.64024    3.4243     0.104566   0.552094    -0.303189 
O -8.3253   -2.29515    2.13702   -0.290764   0.0750766   -0.272403 
C -5.6809   -2.27718    0.894263   1.17573    0.13107      0.472712 
C -4.42166  -1.80294    0.526799  -0.700158   0.837394     2.05002  
C -0.678697  1.61697   -1.12879    1.61028    0.726031    -0.521379 
C  0.509204  2.0486    -1.68753    0.193604   0.491671    -0.170083 
H  4.68137   1.18201   -2.95879   -0.392025  -0.166403     0.423365 
H  3.44479  -0.0630444 -2.56014    0.360214  -0.201251    -0.0237713
H  4.40172   0.696259  -1.22961    0.348684  -0.262679    -0.402456 
H  2.47789   3.80612   -1.68071   -0.0873196  0.203363     0.0582704
H  4.19321   3.42506   -1.75884    0.827529   0.0373934    0.804338 
H  3.34735   3.57741   -3.20747   -0.380211  -0.137935    -0.55315  
H  2.53989  -0.280254  -0.446138   0.86678   -0.64065      0.328974 
H  0.496221 -1.04656    0.557517  -0.0123934  0.320276    -0.225335 
H -2.90867   0.46399   -0.51874   -0.211428   0.732143    -0.441905 
H -1.5923   -1.09162    1.7229     0.643635   0.331678    -0.335251 
H -3.4389   -0.6187     3.62102   -0.322677  -0.364387    -0.799542 
H -5.62326  -1.46519    4.17788   -0.213778   0.000954243  0.340755 
H -6.21015  -2.90932    0.225449  -0.58318   -0.0871103   -0.427186 
H -4.06673  -1.90901   -0.455758   0.291819  -0.138359    -0.914729 
H -1.51987   2.25435   -1.29147   -0.564668  -0.129079    -0.13579  
H  0.43359   2.90801   -2.35345    0.324331  -0.114717     0.199486 
36
Energy=-232.606346692 Properties=species:S:1:pos:R:3:forces:R:3
C -0.42296    5.58323   0.282391  -0.0311016   0.831759     0.300997 
N  0.30376    4.65539  -0.503256   0.453094   -0.486985    -0.484796 
C  1.2934     5.14222  -1.46237   -0.364829   -0.696948     0.662805 
C -0.225416   3.40799  -0.614603  -0.0158734  -1.91818      0.0611755
C -1.57289    3.10854  -0.341608   0.573133   -1.04919     -0.739017 
C -2.08056    1.81689  -0.414784  -0.282476    0.676775     0.418512 
C -1.274      0.722083 -0.684778   0.370613    0.716867     1.868    
C -1.71362   -0.613596 -0.305659   0.23812    -0.421936    -1.95799  
C -1.58523   -1.434     0.712812   0.285505    0.114092     2.0392   
C -1.92025   -2.82985   0.79569   -1.18212    -1.31656     -0.578003 
C -1.95863   -3.64549  -0.36437    0.905385    1.47438     -0.161274 
C -2.22863   -4.96995  -0.276835  -0.325607   -0.348562    -0.434115 
C -2.60401   -5.52545   0.926321  -0.0340807   0.775365     0.749223 
N -3.03065   -6.85281   0.969945  -0.550497   -1.21923     -0.612481 
O -3.67761   -7.27643   0.0189516  0.336805    0.215464     0.28212  
O -2.74432   -7.51399   1.94091    0.00806604 -0.234711     0.479297 
C -2.66171   -4.76171   2.09376   -0.0711453   1.20989     -0.765919 
C -2.35407   -3.40281   2.02768    0.711959   -0.848652    -1.90414  
C  0.0642845  0.983511 -0.949468   0.122396    0.75181     -0.236265 
C  0.568176   2.26925  -0.89882    0.209479    0.443257    -0.425722 
H -1.40694    5.17686   0.587342   0.894266    0.631517     0.0328952
H -0.561475   6.46119  -0.347487  -0.324845    0.486793     0.38448  
H  0.184369   5.83221   1.17259   -0.398962    0.176454    -0.13115  
H  1.09813    4.68054  -2.41916    0.0940216  -0.107933    -0.340761 
H  1.24273    6.20142  -1.54757   -0.44839     0.905577    -0.141911 
H  2.31955    4.96329  -1.16717    0.29534    -0.506625     0.252537 
H -2.22871    3.88866  -0.096774  -0.976097    0.545023     0.0681911
H -3.14206    1.66895  -0.195846   0.40286    -0.000480685 -0.0160231
H -2.02927   -1.06354  -1.21532   -0.7324     -0.892554    -0.790839 
H -1.29284   -1.15942   1.72171    0.275343    0.90832     -0.164692 
H -1.67792   -3.23323  -1.35707   -0.2042     -0.183132     0.933889 
H -2.22633   -5.56977  -1.16235   -0.0132394  -0.353326    -0.241935 
H -3.12749   -5.14395   2.96781    0.0635883  -0.441667     0.563664 
H -2.4083    -2.79152   2.87975   -0.0871767   0.531713     0.859619 
H  0.748693   0.236043 -1.28587    0.122338   -0.626435     0.270066 
H  1.64142    2.36316  -1.06339   -0.319266    0.258048    -0.0996412
36
Energy=-232.292786735 Properties=species:S:1:pos:R:3:forces:R:3
C -4.78705    2.17249  -3.97641     -0.130221    0.582842   -0.752123 
N -4.78316    2.17917  -2.56008     -0.454385    0.404597    1.31908  
C -5.64109    3.13147  -1.85766      0.609919   -0.605332   -0.119956 
C -3.7149     1.60863  -1.94223      0.904365   -1.05812     1.10124  
C -2.48618    1.36429  -2.58285      0.0574608  -0.260866    1.4717   
C -1.42367    0.734952 -1.94532      0.506881   -0.697153   -0.324515 
C -1.52973    0.232795 -0.657445    -1.37424    -1.09416     1.39275  
C -0.882718  -0.774401  0.239571     2.15389     1.30986    -2.77121  
C -0.0754802 -0.38106   1.19899      0.465741    0.773423    2.65428  
C  0.890447  -1.1741    1.92025      1.18835    -1.25092    -0.231298 
C  1.22566   -1.01931   3.28997     -1.74185     0.81884    -0.614343 
C  2.17006   -1.79877   3.86904      0.273008    0.218504    0.41277  
C  2.91943   -2.66673   3.10604     -0.220849    0.00597094 -1.00264  
N  3.99268   -3.34442   3.68456      0.713558   -0.161762    1.07994  
O  4.43695   -2.91438   4.7429      -0.145059   -0.160766   -0.309833 
O  4.4291    -4.31677   3.1136       0.302055   -0.438571   -0.260998 
C  2.69324   -2.81201   1.7359      -0.64561     1.29686    -0.171199 
C  1.70139   -2.04108   1.12969     -0.0334275  -0.151441    2.26183  
C -2.7344     0.449498 -0.000780412 -1.46764     1.58972    -0.780346 
C -3.78588    1.09409  -0.624081    -0.481684    0.449243    0.119663 
H -5.35838    3.03301  -4.37571      0.342758   -0.448118    0.112165 
H -5.26485    1.23897  -4.27135      0.00282517 -0.0553173  -0.563814 
H -3.74034    2.20578  -4.33219     -0.944638    0.170064   -0.384506 
H -5.24276    4.1237   -2.01107      0.014179    0.550087    0.0760872
H -6.6386     3.07472  -2.223       -0.80088    -0.0167545  -0.7031   
H -5.75055    2.93584  -0.798465     0.52845    -0.153386    0.173044 
H -2.35322    1.68864  -3.57066      0.571916    0.265631   -0.885417 
H -0.49839    0.590053 -2.51055     -0.292003    0.00777171  0.193333 
H -0.669053  -1.73108  -0.171126    -0.34604    -0.820285   -0.355098 
H -0.144588   0.551892  1.74998     -0.462517    0.49536    -0.668625 
H  0.656301  -0.318837  3.93755      0.348609   -0.47711    -0.709114 
H  2.3873    -1.68143   4.90969      0.152451   -0.0915646   0.370561 
H  3.38788   -3.3331    1.1252       0.27228    -0.648301   -0.184145 
H  1.51764   -2.10603   0.0978606   -0.0659029  -0.0750709  -0.949548 
H -2.88687    0.214928  1.02976      0.0723075  -0.49082     0.290747 
H -4.70755    1.16252  -0.046485     0.125938    0.217042   -0.287382 
36
Energy=-232.229715043 Properties=species:S:1:pos:R:3:forces:R:3
C -6.79378   0.916357    1.15642   -0.589504   0.0729463 -0.157652  
N -5.58036   1.37499     1.72514    0.965963   0.482331   0.309314  
C -5.61635   2.50861     2.64704    0.0855142 -0.557491  -0.644398  
C -4.43337   1.02163     1.08641    1.75701   -0.606276  -0.221291  
C -4.39266   0.576496   -0.247785   1.19988    0.332589   0.483213  
C -3.21448   0.173679   -0.865091   0.0305494 -0.847122  -0.495616  
C -2.0098    0.107517   -0.182155   1.3842    -1.13775    2.22445   
C -0.724882 -0.683089   -0.255358  -1.63492    1.161     -3.281     
C  0.470122 -0.139384   -0.198975   1.05992    1.21939    1.0521    
C  1.73926  -0.588417   -0.712324   1.27256   -2.39732   -0.7827    
C  2.12651  -0.295945   -2.04535   -1.41257    1.2014     0.86865   
C  3.31125  -0.729675   -2.53833    0.17444   -0.013206  -0.472954  
C  4.10432  -1.57797    -1.79772   -0.439236  -0.195441   0.913693  
N  5.237    -2.13872    -2.3881     1.20387   -0.710968   0.373227  
O  5.94076  -2.85559    -1.68581   -0.127444   0.16944   -0.329043  
O  5.46811  -1.8937     -3.54934    0.136751   0.0519652 -0.469805  
C  3.74458  -1.96791    -0.506178  -1.41198    0.291169  -0.21588   
C  2.54352  -1.50323     0.0296715  0.47336    1.18071   -1.82224   
C -2.01866   0.53135     1.14061   -1.78046    1.38512    0.816754  
C -3.18426   0.953055    1.75146   -0.184987   0.572619   0.435075  
H -7.2471    1.68682     0.502794  -0.114289  -0.336203   0.0538278 
H -7.45356   0.706108    1.99739   -0.404247  -0.137297  -0.181907  
H -6.5877   -0.00532432  0.580808  -0.41147    0.468657   0.448624  
H -6.47106   3.11912     2.3951    -0.219122   0.287908  -0.00530764
H -5.6889    2.17103     3.65328   -0.450555  -0.470486   1.00875   
H -4.71761   3.11226     2.64933    0.245208   0.0423695 -0.608666  
H -5.27745   0.569174   -0.809689  -0.794831   0.105393  -0.800756  
H -3.26611  -0.150759   -1.90849    0.0295508  0.0481237  0.338859  
H -0.804927 -1.54243    -0.87559   -0.084998  -0.938178  -0.333655  
H  0.750717  0.727254    0.391767  -0.868032   0.612132   0.0196236 
H  1.50783   0.37185    -2.68213    0.301641  -0.588023   0.70053   
H  3.59328  -0.474588   -3.53799    0.227531   0.034552  -0.337038  
H  4.25562  -2.76022    -0.0182076  0.598721  -0.199884   0.329945  
H  2.22843  -1.79284     0.988572  -0.274703  -0.316322   0.900242  
H -1.13095   0.637536    1.72455    0.362726  -0.404538   0.119807  
H -3.09872   1.20889     2.8074    -0.306035   0.136687  -0.236773  
36
Energy=-232.765725363 Properties=species:S:1:pos:R:3:forces:R:3
C -3.07842   0.444636  5.2518    0.0513202  0.229777    0.752154 
N -3.71861  -0.221343  4.17808  -0.432657  -0.70281     0.0517134
C -4.91922  -1.01093   4.44501   0.464087   0.721363   -0.243901 
C -2.97703  -0.41537   3.05522   0.431091  -0.00329293 -1.84883  
C -1.57165  -0.350281  3.03152  -0.467524  -0.506522   -1.05696  
C -0.836519 -0.503462  1.8621    0.153659   0.478781    0.78372  
C -1.44301  -0.651783  0.624274 -0.0899417  1.5653      0.968099 
C -0.681705 -0.40836  -0.580275 -0.396591  -1.5229     -0.631813 
C -0.272653  0.637174 -1.26318   0.67221    1.436       0.555136 
C  0.373735  0.614279 -2.54738   0.781162   0.0717845  -1.50437  
C  1.3391   -0.3519   -2.93083  -1.24907   -0.539007    1.50987  
C  1.86003  -0.358902 -4.18117   0.593632  -0.119825   -0.159595 
C  1.56236   0.655021 -5.06459  -0.63088    0.694115    0.448486 
N  2.2271    0.720521 -6.28919   1.06515   -0.373671   -0.831493 
O  3.37407   0.291301 -6.34048  -0.438075   0.0662276   0.0563686
O  1.64116   1.19786  -7.23298  -0.211886   0.319799   -0.402064 
C  0.678361  1.68067  -4.72381   0.175663  -0.235259    1.41403  
C  0.106754  1.68462  -3.45147   1.09123   -1.86876    -0.322013 
C -2.83077  -0.710172  0.612702 -0.273001  -0.3282      0.685872 
C -3.56444  -0.579849  1.77647  -0.349218  -0.325425    0.353441 
H -2.01511   0.147633  5.33843  -0.632981   0.315336    0.369595 
H -3.62203   0.149024  6.14838   0.299657   0.378569    0.297926 
H -3.16219   1.5348    5.08502   0.238168  -0.268322    0.322027 
H -5.75956  -0.509423  3.98779  -0.505767   0.0212245  -0.0432213
H -4.82238  -1.99627   4.05586   0.119537  -0.816547   -0.758986 
H -5.11349  -1.17501   5.49738   0.138172   0.489708    0.314855 
H -1.05309  -0.205017  3.93075   0.783116   0.0494698   0.736897 
H  0.253879 -0.448074  1.92977  -0.400015   0.0223841  -0.0782487
H -0.620887 -1.33803  -1.09172   0.33439   -0.901863   -0.912818 
H -0.241378  1.6618   -0.905507 -0.630404  -0.0898142   0.524894 
H  1.61922  -1.17786  -2.2427   -0.354205   0.801144   -0.38489  
H  2.56707  -1.11315  -4.45527   0.263547  -0.221199   -0.241017 
H  0.599199  2.54975  -5.32834  -0.269475   0.27416    -0.619187 
H -0.544682  2.45143  -3.151    -0.61637    0.754196    0.224218 
H -3.3971   -0.941525 -0.262533  0.0438567  0.272358   -0.631757 
H -4.64749  -0.579891  1.65498   0.248413  -0.138274    0.301865 
36
Energy=-232.239501495 Properties=species:S:1:pos:R:3:forces:R:3
C -0.865789  4.70231    3.4187      0.165074   0.580125   0.0980026
N -0.997709  3.31059    3.64655     0.175804  -0.68324    0.376101 
C -0.828567  2.79892    5.00512    -0.337943   0.474203  -0.689832 
C -0.87478   2.50022    2.56183    -0.339957  -1.39031   -1.11902  
C -0.273791  2.9033     1.3551     -0.135266  -1.25052    0.0921935
C -0.20304   2.07369    0.242373   -0.227347   0.452062  -0.797188 
C -0.791632  0.818658   0.220038   -2.76979   -1.47044   -0.0533595
C -1.41438  -0.0543914 -0.850385    3.60423    1.75416   -0.366557 
C -1.47062  -1.36723   -0.861185   -0.510825  -1.46553    1.18489  
C -1.53401  -2.29923   -1.95749    -0.795621  -0.0967842 -2.67186  
C -0.369524 -2.61948   -2.70173     0.203112   0.817433   1.88504  
C -0.422176 -3.48911   -3.73889     0.291311  -0.340914  -0.415584 
C -1.63341  -3.97719   -4.17681    -0.810986   0.453052   0.706336 
N -1.67812  -4.74366   -5.34148    -0.814599  -0.553464  -1.22628  
O -2.62998  -4.57044   -6.09404     0.307087  -0.097131   0.320513 
O -0.788186 -5.53557   -5.54842     0.422057  -0.173214  -0.0979918
C -2.82774  -3.64067   -3.5366      0.603428   1.27304    0.446581 
C -2.78782  -2.77249   -2.4456      2.08956   -0.683343  -0.375    
C -1.40184   0.395      1.39374     0.510631   1.03438    2.10413  
C -1.45524   1.20886    2.50925     0.144758  -0.18758    0.689495 
H  0.198524  5.00725    3.3944     -0.293078   0.22953   -0.0343798
H -1.37328   5.18704    4.2519      0.0495805  0.40307   -0.125187 
H -1.36038   4.95099    2.46118     0.243374   0.100476   0.561491 
H -1.80439   2.74037    5.46454    -0.284181  -0.0608696  0.416939 
H -0.367254  1.84035    4.99738     0.108256  -0.982724  -0.266039 
H -0.164154  3.39189    5.62082     0.0124434  0.646763  -0.0883846
H  0.160028  3.85559    1.29514     0.61494    0.938002  -0.14983  
H  0.288726  2.45927   -0.655464   -0.211195  -0.111963   0.244246 
H -1.28833   0.403419  -1.80122    -0.262546   0.389483  -1.01058  
H -1.61385  -2.0079     0.00356769  0.383372   0.461573   0.729876 
H  0.625412 -2.23453   -2.3917     -0.954499  -0.116657  -0.116782 
H  0.473748 -3.73515   -4.26871     0.266479  -0.192628  -0.266871 
H -3.7636   -3.86313   -3.98571    -0.476671  -0.513696  -0.169856 
H -3.66727  -2.47851   -1.95287    -0.859141   0.253758   0.437049 
H -1.77995  -0.594348   1.5298     -0.395796  -0.189278  -0.293228 
H -2.00696   0.809253   3.35995     0.283945   0.29918    0.0409125
36
Energy=-232.257268329 Properties=species:S:1:pos:R:3:forces:R:3
C  1.2195     3.87138   -3.54366   0.198573   0.766387   -0.476335 
N  0.650109   2.59417   -3.76872  -0.248062  -0.549638   -0.925131 
C  0.274411   2.2185    -5.13029   0.54253    0.0959005   0.706987 
C  0.134432   1.95196   -2.68702  -0.310791  -1.32806     1.25011  
C -0.213727   2.60377   -1.4896   -0.294783  -1.28575    -0.139247 
C -0.693478   1.91966   -0.379075  0.141284   0.0235583   0.871709 
C -0.786521   0.536746  -0.348731  1.01648   -1.58352    -1.02828  
C -0.939927  -0.575252   0.617803 -0.631423   2.86712     1.38271  
C -2.14774   -0.88086    1.03569  -2.21781   -1.08272     0.312314 
C -2.49948   -1.60707    2.22521  -0.179513  -1.52769     0.813579 
C -1.53619   -2.27529    3.02398   0.620191   1.36241    -1.0504   
C -1.89269   -2.89256    4.17578   0.180414  -0.566065    0.282828 
C -3.2205    -2.9989     4.52602  -0.561355   0.59661    -1.03978  
N -3.57642   -3.78049    5.62528  -0.811931  -0.128114    1.86593  
O -4.13094   -3.21769    6.56239   0.135742  -0.236385   -0.49071  
O -3.32678   -4.96325    5.59919   0.235969  -0.2442     -0.0920745
C -4.22714   -2.42987    3.74344   0.908568   0.00293295 -0.979678 
C -3.87456   -1.76137    2.57109   1.89607   -0.398722    1.09971  
C -0.440741  -0.137301  -1.51299   0.271392   1.16659    -1.89532  
C  0.0162533  0.541402  -2.6266   -0.0216624  0.0202795  -0.766575 
H  2.16431    3.79731   -2.97078  -0.364782   0.0835694  -0.258557 
H  0.482414   4.43718   -2.97505   0.325475   0.777068   -0.128389 
H  1.40079    4.34295   -4.52755   0.0737556 -0.0226569   0.652531 
H  1.05963    1.59698   -5.5351    0.201391  -0.245281   -0.441103 
H -0.651534   1.69481   -5.14013  -0.688827  -0.766395    0.251294 
H  0.0931215  3.06058   -5.78617   0.352957   0.493455    0.096235 
H -0.133058   3.64742   -1.43553  -0.0596988  1.02801     0.317021 
H -0.950069   2.50119    0.51121   0.0971408 -0.222962   -0.255816 
H -0.151727  -0.81685    1.28857   0.90568   -0.0564004  -0.0254163
H -3.07165   -0.728946   0.486086  0.375732   0.785703   -0.436143 
H -0.456058  -2.22754    2.76859  -0.976886  -0.0296666   0.0865332
H -1.14458   -3.36746    4.77472   0.202551  -0.210656    0.30294  
H -5.24658   -2.67294    3.9128   -0.586246   0.121045    0.398601 
H -4.60505   -1.34038    1.94515  -0.75938    0.367436   -0.539754 
H -0.586983  -1.18693   -1.64409   0.165558  -0.471174    0.323789 
H  0.317813  -0.0811029 -3.46881  -0.1343     0.39799    -0.0461225
36
Energy=-232.374757465 Properties=species:S:1:pos:R:3:forces:R:3
C -6.65541    0.670135   -1.44768   -0.783774   0.223264    -0.361096 
N -6.04688   -0.00714362 -0.362668   0.383175  -0.62849      0.735775 
C -6.8859    -0.587363    0.684089   0.754399   0.176583    -0.453488 
C -4.73304    0.261738   -0.139178   1.69543   -0.406434     0.2927   
C -4.0765     1.39999    -0.642371   0.913798  -0.526816     1.00886  
C -2.72049    1.62952    -0.442353  -0.227895   0.491279    -0.580854 
C -1.90431    0.711114    0.19985    1.15528   -2.22368     -1.63055  
C -0.444221   0.534477   -0.0759649 -1.43708    2.4293       2.19419  
C  0.41422   -0.460424   -0.0849969  0.138011  -2.19239     -0.522261 
C  1.84197   -0.438839    0.088062   1.56929    1.22375     -0.467785 
C  2.44714    0.43599     1.02663   -1.77447   -0.284839     0.221632 
C  3.78824    0.4347      1.21694    0.438242   0.480356     0.110518 
C  4.60528   -0.321721    0.406177  -0.69508   -0.497286    -0.72734  
N  5.99026   -0.192653    0.511001   1.35773    0.765551     0.204921 
O  6.45793    0.940169    0.530942  -0.313162  -0.417116     0.116061 
O  6.65611   -1.20001     0.572675   0.259128  -0.428302    -0.135862 
C  4.07934   -1.14723    -0.589551  -1.21314    0.697523     0.0547457
C  2.69758   -1.18334    -0.776757   0.330934   0.952403     1.95799  
C -2.52099   -0.428524    0.700195  -1.60455   -0.214812     0.150618 
C -3.87334   -0.64988     0.522009  -0.357411  -0.0962736    0.548345 
H -6.17231    1.64792    -1.63975   -0.712745  -0.632331    -0.102224 
H -7.69486    0.818758   -1.15753   -0.16991    0.235131    -0.501636 
H -6.58756    0.0238029  -2.34264   -0.158576   0.432662     0.0647714
H -7.03558    0.157283    1.45209   -0.184412   0.162926     0.486596 
H -7.82176   -0.896265    0.2835    -0.823615   0.0555681   -0.523212 
H -6.48818   -1.49488     1.12042    0.553881   0.0209283    0.0797709
H -4.63115    2.11734    -1.16811   -0.227918   0.958613    -0.44874  
H -2.28722    2.54348    -0.85897   -0.0917745 -0.355816     0.0580738
H -0.0389977  1.4827      0.181386   1.04474    1.0453      -0.331312 
H  0.193648  -1.49255    -0.339624  -0.96461    0.000490813 -0.010126 
H  1.82521    1.07449     1.68974    0.333868  -0.61413     -0.668019 
H  4.21912    1.08478     1.94883    0.284731   0.181754     0.254469 
H  4.71179   -1.57664    -1.32619    0.470994  -0.515406    -0.155046 
H  2.26676   -1.77442    -1.53019   -0.351111  -0.569485    -0.757466 
H -2.01675   -1.14236     1.31377    0.581192  -0.291997    -0.135169 
H -4.25052   -1.60021     0.899333  -0.17359    0.362227    -0.0278489
36
Energy=-234.113467844 Properties=species:S:1:pos:R:3:forces:R:3
C  6.60934    1.67032    -0.233664  0.130356   0.271443    0.00152707
N  5.95826    0.65922    -1.01373  -0.290752  -0.281815    0.0718597 
C  6.73178   -0.149725   -1.93095  -0.204249   0.528554   -0.140144  
C  4.64566    0.36099    -0.776554  0.0890621  0.0910459  -0.0901556 
C  3.99613    0.757454    0.404132 -0.258371  -0.177959   -0.126089  
C  2.6592     0.48466     0.580915  0.20153    0.234472    0.561673  
C  1.89948   -0.203469   -0.358231 -0.287541  -0.330168   -0.204039  
C  0.498015  -0.49806    -0.207121 -0.338148   0.120594   -0.191994  
C -0.323381   0.00254653  0.739842  0.0304491 -0.00220602  0.0950598 
C -1.74934   -0.198158    0.845385 -0.0518876  0.479591    0.30438   
C -2.49619   -1.04091     0.014574  0.358272  -0.393131   -0.0487811 
C -3.84381   -1.21234     0.197598 -0.226127  -0.30329    -0.282655  
C -4.50739   -0.483991    1.17749  -0.106672  -0.288407   -0.118912  
N -5.90461   -0.677861    1.37133  -0.366195   0.268575    0.246023  
O -6.51495   -1.42452     0.62975   0.230919  -0.0965446  -0.130755  
O -6.43606   -0.0639508   2.28315   0.0815649 -0.0101335   0.00247455
C -3.80775    0.394817    1.99319   0.388221   0.0272923  -0.02986   
C -2.44849    0.53328     1.83692   0.209808  -0.141593   -0.284366  
C  2.56181   -0.622373   -1.519     0.211057   0.24328    -0.0887221 
C  3.8833    -0.322141   -1.73952   0.0685974 -0.191942   -0.177358  
H  7.30957    2.21379    -0.8629    0.220393  -0.00910861 -0.135825  
H  7.16331    1.27694     0.632849 -0.171156  -0.00359442 -0.0943311 
H  5.86493    2.40261     0.096726  0.187514  -0.180005    0.0494899 
H  6.31785   -1.15397    -1.96796   0.0515085 -0.039684   -0.063373  
H  6.74376    0.288792   -2.94594  -0.0447873 -0.162266    0.239447  
H  7.75041   -0.201641   -1.57885   0.350818  -0.0415105   0.1227    
H  4.51359    1.24219     1.21683   0.109172   0.00282733 -0.136269  
H  2.22447    0.806062    1.51893  -0.116991  -0.072802   -0.103954  
H  0.0557052 -1.10564    -0.997304  0.226923   0.0779187   0.160938  
H  0.0981953  0.641042    1.5107   -0.074923  -0.0651174  -0.101423  
H -1.98645   -1.63524    -0.73385  -0.089036   0.107066    0.0357474 
H -4.40645   -1.92949    -0.3975    0.117277   0.257585    0.0895166 
H -4.34311    0.934142    2.74329  -0.180437   0.245685    0.285966  
H -1.88427    1.21815     2.46148  -0.175036  -0.131877   -0.02645   
H  2.02973   -1.12726    -2.30481  -0.224257  -0.150932   -0.023874  
H  4.32379   -0.619968   -2.68984  -0.0568756  0.11816     0.332528  
36
Energy=-232.994054866 Properties=species:S:1:pos:R:3:forces:R:3
C  0.521545  -2.60283    5.05126  -0.631403    -0.193194   0.348548 
N  0.410349  -3.06867    3.69943  -0.173878    -0.132146  -0.0837742
C  0.16891   -4.47261    3.44491   0.0563004    0.367118  -0.265731 
C  0.415574  -2.1712     2.66859   0.139277     0.211409  -0.108971 
C  0.150451  -0.80673    2.87117  -0.0298587   -0.334546  -0.389361 
C  0.218779   0.0733638  1.81579  -0.140429     0.506373  -0.174792 
C  0.51847   -0.326759   0.518573  1.09994     -0.986247   0.571529 
C  0.772503   0.543667  -0.612909  0.0267179    1.5088    -1.46157  
C  1.87956    1.19416   -1.02923  -0.794375    -0.458636   2.10285  
C  2.06295    2.13053   -2.12402  -0.392364    -0.448307  -1.96059  
C  1.64925    3.46413   -2.21687   0.189031    -0.596135   1.01676  
C  1.84141    4.19305   -3.36174   0.117517     0.503209  -0.627636 
C  2.38998    3.58592   -4.4849    0.153303    -0.235599   0.658476 
N  2.60874    4.34221   -5.67139  -0.20345      0.912679  -1.22914  
O  3.72843    4.73429   -5.94068  -0.190458    -0.425779   0.404471 
O  1.63346    4.58476   -6.36475   0.19638     -0.194763   0.407973 
C  2.77294    2.25216   -4.44507   0.0905077    0.244949   0.112007 
C  2.61947    1.53414   -3.28228  -0.246722     0.241898   0.533175 
C  0.751205  -1.69337    0.319186  0.105542     0.159856   0.26737  
C  0.734526  -2.58435    1.3637   -0.193106    -0.302017   0.140955 
H -0.0732852 -1.69789    5.14554   0.0246521    0.0989511  0.316028 
H  1.54283   -2.37752    5.39576  -0.126771    -0.240816  -0.300109 
H  0.0567187 -3.34308    5.71121   0.289845     0.05202    0.0504435
H -0.382141  -4.90955    4.27356  -0.105505    -0.026948   0.0153578
H -0.390542  -4.62067    2.50272   0.115725     0.180147   0.535331 
H  1.11909   -4.97506    3.3502    0.402276    -0.538777  -0.034778 
H -0.150034  -0.409386   3.82774   0.124157    -0.043456  -0.0629391
H -0.0101294  1.10778    2.03884   0.127694     0.0858965 -0.229643 
H -0.123606   0.614198  -1.23032   0.0663205    0.327484  -0.216139 
H  2.78978    1.10082   -0.444068 -0.00108335  -0.174556   0.204213 
H  1.24668    3.95665   -1.34019  -0.0775294   -0.113042  -0.0664091
H  1.59286    5.25205   -3.40375  -0.0552547   -0.296743   0.0439662
H  3.19974    1.81528   -5.32092   0.161305    -0.268079  -0.31658  
H  2.90853    0.489442  -3.23205  -0.0138211    0.20641   -0.0778503
H  1.02435   -2.0698    -0.64994   0.000959823  0.101451  -0.26402  
H  0.986656  -3.6228     1.15424  -0.111438     0.301135   0.140576 
36
Energy=-232.890070633 Properties=species:S:1:pos:R:3:forces:R:3
C  4.12319   0.637198  -4.92156   0.589886    0.239253   -0.377889 
N  4.44157   0.0298416 -3.66211  -0.386724   -0.406233    0.117465 
C  5.68596  -0.687434  -3.48593  -0.562675   -0.242908   -0.121358 
C  3.6139    0.238174  -2.59456  -0.166942   -0.0996559   0.147008 
C  2.6882    1.29433   -2.56818   0.335723   -0.228512    0.221609 
C  1.83533   1.43751   -1.49805  -0.363615    0.409892    0.362812 
C  1.85608   0.587274  -0.398347  0.0627642  -1.46395    -0.848444 
C  0.90036   0.529598   0.69461  -1.07222     0.684501    1.67717  
C -0.171756 -0.248927   0.952492 -0.545302   -1.37344    -1.88391  
C -1.17103  -0.364175   2.01809   1.59219     2.13905     1.50675  
C -2.39643  -1.0282     2.14342   0.94623    -0.421573   -1.06927  
C -3.11786  -0.981341   3.30803  -0.426114    0.0677023   0.426238 
C -2.67084  -0.202123   4.36823  -0.004327   -0.134714   -0.497919 
N -3.42206  -0.161664   5.57715  -0.381613   -0.00465529  1.2182   
O -4.55247   0.287903   5.57267   0.26015    -0.167693   -0.452483 
O -2.87722  -0.583834   6.58495   0.0900975   0.158381   -0.401001 
C -1.48121   0.506037   4.2659    0.0600045  -0.138642    0.0239583
C -0.736704  0.423436   3.11261  -0.638641   -0.144855    0.296402 
C  2.80272  -0.444728  -0.418247 -0.164373   -0.0514171  -0.380459 
C  3.63317  -0.636505  -1.49468   0.420961    0.0430075  -0.0573623
H  4.54923   1.63726   -4.92456  -0.0135493   0.553184   -0.276621 
H  3.04797   0.723498  -5.14274   0.397023   -0.353663    0.303774 
H  4.62914   0.088105  -5.72285  -0.285724   -0.0625319   0.0471692
H  6.26095  -0.229888  -2.68514   0.123888   -0.0509449   0.168328 
H  5.50721  -1.75437   -3.25717   0.118929    0.330935   -0.0620868
H  6.25384  -0.634106  -4.40186   0.180327    0.0275255  -0.221244 
H  2.63678   2.0409    -3.34484   0.0792594  -0.159507   -0.0812278
H  1.15663   2.2802    -1.53557  -0.179384   -0.119299    0.176786 
H  1.19772   1.25602    1.45163  -0.255753    0.196716    0.100279 
H -0.4555   -1.00289    0.22403   0.41906     0.0276434  -0.727169 
H -2.74153  -1.66129    1.33515  -0.00278714  0.0838346  -0.0319097
H -4.02917  -1.56413    3.43007   0.189546    0.219292   -0.148838 
H -1.15868   1.08915    5.10022   0.168273    0.270614    0.324765 
H  0.193621  0.972704   3.01127  -0.336825   -0.167362    0.295933 
H  2.85199  -1.16226    0.380649 -0.11311    -0.0211349   0.254342 
H  4.30291  -1.49498   -1.47742  -0.134632    0.361162   -0.0297926
36
Energy=-233.443607754 Properties=species:S:1:pos:R:3:forces:R:3
C  3.23062   -1.43195    5.09007  -0.20286     0.523216    0.276383 
N  2.21479   -2.07518    4.30863   0.0959732  -0.668401   -0.408062 
C  1.55377   -3.24519    4.84546   0.651133   -0.0448488  -0.0304938
C  1.79122   -1.52681    3.1305    0.174996   -0.13177     0.0607276
C  2.03395   -0.181258   2.80854  -0.202921   -0.119523   -0.217478 
C  1.63865    0.318364   1.58905   0.217912    0.482664    0.237526 
C  0.970581  -0.448083   0.640923 -0.00890789 -0.0956468  -0.241787 
C  0.576688   0.0397823 -0.65574  -0.112235    0.223205   -1.07665  
C  1.09556    1.09856   -1.31285   1.19496     2.02943     0.721098 
C  0.865633   1.75861   -2.59993  -1.66567    -2.41257    -0.422158 
C  1.06863    3.05746   -3.07955   0.743771   -0.289564    0.986288 
C  0.760861   3.39764   -4.37127   0.11862     0.249866   -0.404051 
C  0.166102   2.46301   -5.21017  -0.083382   -0.0419068   0.0476785
N -0.153092   2.80993   -6.55384   0.193821    0.374692   -0.604727 
O -1.09725    2.28601   -7.11422   0.0610123  -0.223888    0.38641  
O  0.570211   3.63148   -7.09479  -0.0490814   0.0585511   0.167062 
C -0.0909364  1.17632   -4.7568   -0.0459483  -0.0982313   0.242158 
C  0.258144   0.823927  -3.47416  -0.163665    0.429958   -0.514176 
C  0.704971  -1.78028    0.981901  0.182634   -0.060428    0.151047 
C  1.12988   -2.31487    2.17303  -0.169142   -0.0341266  -0.108381 
H  3.80856   -0.77442    4.44565   0.203821   -0.138376   -0.0658368
H  3.93105   -2.1092     5.6031   -0.530587   -0.0530293  -0.25708  
H  2.73249   -0.783585   5.8188    0.22917    -0.00754143  0.424498 
H  0.860046  -3.63998    4.10783   0.0837478  -0.0742347   0.357451 
H  2.28061   -4.0272     5.13324  -0.194083    0.279432   -0.203651 
H  1.00375   -2.96072    5.7291   -0.294064    0.0476427   0.478297 
H  2.49059    0.508184   3.5009    0.0145777  -0.147615    0.0624484
H  1.84454    1.36625    1.41095  -0.0955339  -0.0611573  -0.18324  
H -0.161924  -0.57155   -1.17527   0.0118289   0.0721665   0.266047 
H  1.86028    1.69303   -0.821496  0.111985   -0.174045    0.695379 
H  1.55726    3.78667   -2.44497  -0.121386   -0.00538347  0.051765 
H  0.994994   4.38521   -4.76483  -0.153385   -0.22166     0.161628 
H -0.540705   0.477247  -5.42697  -0.215084   -0.295338   -0.268104 
H  0.0617038 -0.175317  -3.09947   0.0965567   0.243094   -0.359627 
H  0.224895  -2.4421     0.284028 -0.159997    0.0129737  -0.220203 
H  0.948892  -3.37367    2.35195   0.0814152   0.372393   -0.188188 
36
Energy=-233.33338715 Properties=species:S:1:pos:R:3:forces:R:3
C  2.90191    4.61725  -2.89749   -0.452261     0.302058   0.233116 
N  3.67237    3.73017  -2.07565    0.654644    -0.357476   0.189225 
C  5.05855    4.05287  -1.81403   -0.171083    -0.336869   0.117362 
C  3.07903    2.67583  -1.43972   -0.00672958   0.0646626 -0.160665 
C  1.68795    2.60648  -1.25752    0.145248    -0.227139   0.0840676
C  1.12466    1.50233  -0.660349  -0.452635     0.343274   0.0693048
C  1.87804    0.432637 -0.190376   0.273855    -0.171061   0.244924 
C  1.33593   -0.731513  0.462205  -0.851097    -1.05283   -0.0901299
C  0.0354354 -0.929194  0.76499   -1.46438      1.51593    0.565653 
C -0.739225  -2.00814   1.37882    2.15961     -1.64021   -0.493215 
C -1.79522   -2.03753   2.29657    0.168705     1.12257   -0.722589 
C -2.33579   -3.22209   2.72503   -0.428728    -0.461839   0.0789197
C -1.78514   -4.42653   2.30417   -0.10462      0.487721  -0.25923  
N -2.35837   -5.65748   2.73273   -0.260743    -1.07421    0.693633 
O -3.49102   -5.94321   2.39298    0.215151     0.460165  -0.0748044
O -1.6786    -6.37221   3.45232    0.0483556    0.296429  -0.355995 
C -0.708741  -4.43771   1.42758   -0.00925946   0.0426263  0.0887617
C -0.19526   -3.24892   0.964668  -0.277858    -0.13963    0.425363 
C  3.26674    0.523261 -0.347972  -0.000391851  0.105497  -0.377529 
C  3.84903    1.59292  -0.981926   0.142452    -0.0438897  0.0863668
H  2.22083    4.035    -3.51291   -0.017659    -0.137725  -0.222908 
H  3.49117    5.26793  -3.56221    0.05359     -0.398777   0.509224 
H  2.27292    5.22439  -2.23771   -0.00716909   0.464982  -0.187513 
H  5.14012    5.08083  -1.47072    0.0469075    0.158549   0.122019 
H  5.495      3.37027  -1.06156   -0.328814     0.618825  -0.329847 
H  5.61947    3.94183  -2.72908    0.427529     0.0378335 -0.389356 
H  1.02542    3.41173  -1.5329     0.160992     0.0236138 -0.150063 
H  0.0489644  1.51962  -0.538927   0.0605528   -0.170865   0.0268916
H  2.02554   -1.56419   0.604582   0.0411475    0.326083   0.225666 
H -0.668672  -0.120639  0.591514   0.278125     0.544536  -0.098153 
H -2.25138   -1.10647   2.60999    0.123025    -0.0097687  0.0731438
H -3.20876   -3.24051   3.37511    0.288133     0.0785075 -0.0923521
H -0.312485  -5.3786    1.11476    0.222282    -0.368881  -0.147768 
H  0.648528  -3.23621   0.282515  -0.297317    -0.162826   0.106934 
H  3.90941   -0.282187 -0.0417969 -0.00264196  -0.206611   0.185542 
H  4.92767    1.57429  -1.13036   -0.376926    -0.0332594  0.0260009
36
Energy=-233.213830853 Properties=species:S:1:pos:R:3:forces:R:3
C  1.86204   -4.92167     3.10841    0.551689   -0.623759  -0.0903594  
N  2.55112   -3.68414     2.8838    -0.0992259   0.723791   0.138435   
C  3.83268   -3.44371     3.51138   -0.343082    0.255825   0.0238933  
C  2.048     -2.78725     1.98349   -0.043302    0.0192641  0.0854849  
C  1.11235   -3.16288     1.00546    0.187834    0.387306   0.0111744  
C  0.58929   -2.21853     0.152438  -0.53067     0.168913  -0.693445   
C  0.964412  -0.880346    0.187755   1.00239     2.13062    1.16145    
C  0.516462   0.32218    -0.51786   -0.883002   -1.30352   -2.05844    
C  0.988755   1.57852    -0.661363   0.846939   -1.18443    0.365394   
C  0.650851   2.58248    -1.65053   -1.01772     0.797763   0.234397   
C  0.582387   2.3918     -3.03517   -0.173347   -0.783226   0.400859   
C  0.103671   3.36999    -3.86761   -0.147943    0.158535  -0.495904   
C -0.255059   4.60742    -3.34695   -0.126167   -0.293727  -0.152594   
N -0.768575   5.6142     -4.21302   -0.0344468   0.696377  -0.221855   
O -1.2866     5.29166    -5.26544    0.129504   -0.307756   0.123847   
O -0.648275   6.77636    -3.85856   -0.0317582  -0.203627   0.146778   
C -0.159989   4.84919    -1.98324    0.233161   -0.147936   0.08176    
C  0.279451   3.85231    -1.14402    0.428532   -0.336082  -0.156563   
C  1.92066   -0.519645    1.14538    0.348936   -0.838862   0.939618   
C  2.42306   -1.43391     2.03804    0.213403    0.201992  -0.0645892  
H  1.81788   -5.45506     2.16227   -0.174064   -0.387938  -0.155229   
H  0.835822  -4.83014     3.49695    0.381607    0.301684  -0.0200573  
H  2.4646    -5.54231     3.78019   -0.24342     0.163585   0.0616975  
H  4.59591   -4.05434     3.03616    0.264538   -0.0634663 -0.0961746  
H  4.11519   -2.37634     3.45164   -0.0513768  -0.84276   -0.000527425
H  3.76586   -3.71237     4.55427    0.0807424  -0.0975384  0.446858   
H  0.804426  -4.1861      0.859107   0.0118053   0.0648918  0.174183   
H -0.116367  -2.57801    -0.585791  -0.0987558   0.212269  -0.0813343  
H -0.279989  -0.00345092 -1.1878    -0.262117    0.55537   -0.277791   
H  1.80815    1.90282    -0.0265103 -0.105012    0.0810078  0.133717   
H  0.831991   1.42285    -3.44994    0.073802    0.0644457  0.0882622  
H -0.0244246  3.18971    -4.9335     0.133682    0.0792203  0.252089   
H -0.451238   5.80671    -1.61113   -0.11014     0.372862   0.183136   
H  0.364994   4.02276    -0.0757966 -0.13931     0.0163421 -0.185814   
H  2.23124    0.50358     1.25519    0.00496876  0.0176107 -0.0257191  
H  3.11526   -1.07803     2.79964   -0.278674   -0.0550429 -0.27663    
36
Energy=-233.211291243 Properties=species:S:1:pos:R:3:forces:R:3
C  6.1808    2.63397   -0.48396    0.686788   0.370643   0.250079 
N  5.84184   1.55989    0.403425  -0.837674  -0.552761  -0.0795294
C  6.81286   1.05113    1.34806   -0.265821  -0.0760008 -0.338134 
C  4.55024   1.11417    0.43825   -0.0132801 -0.159436  -0.0111117
C  3.48769   1.87745   -0.0731108 -0.161476  -0.334684   0.219243 
C  2.20885   1.36989   -0.0682884 -0.121828   0.45608   -0.176999 
C  1.89591   0.119451   0.452435   0.0782425 -0.0132744  0.129773 
C  0.573126 -0.450287   0.43714   -1.33967   -0.500599  -0.245405 
C -0.442161 -0.116432  -0.387342   0.997113   0.516288  -1.43825  
C -1.76159  -0.67602   -0.670003  -0.761624  -0.612542   2.11423  
C -2.26673  -1.33216   -1.79808    1.22252    0.284695   0.0965774
C -3.49731  -1.93581   -1.78141   -0.6469    -0.108552  -0.163463 
C -4.3008   -1.83831   -0.651847   0.447196   0.219905  -0.24468  
N -5.57618  -2.47133   -0.63869   -1.07264   -0.729611   0.305828 
O -6.45947  -2.0697    -1.37247    0.545048   0.11043   -0.0533208
O -5.72535  -3.40474    0.134122   0.242624   0.360279  -0.0873428
C -3.85191  -1.15818    0.472026  -0.0363845 -0.112861  -0.131374 
C -2.59948  -0.590202   0.469088   0.0578516 -0.0954203 -0.433395 
C  2.95595  -0.622571   0.988405   0.0793256  0.0758386 -0.188008 
C  4.24744  -0.15786    0.953447  -0.0855721 -0.0481255  0.0931587
H  6.48324   3.48449    0.121662   0.0732966  0.519566   0.0450889
H  5.36455   2.96012   -1.14716    0.512577  -0.51331    0.337615 
H  7.05832   2.35471   -1.07685   -0.0924002 -0.0668907 -0.163435 
H  7.02367   1.805      2.10202    0.0805456  0.119605   0.243983 
H  6.4537    0.124959   1.83371    0.281138   0.789535  -0.225558 
H  7.724     0.817769   0.819252   0.474575  -0.0903926 -0.149793 
H  3.61962   2.88203   -0.442729   0.048511  -0.0781564  0.0546961
H  1.43552   2.01555   -0.464825  -0.11642   -0.167647   0.0463146
H  0.423922 -1.29003    1.11666    0.0292546  0.0585731 -0.158687 
H -0.293266  0.693093  -1.09595    0.523586   0.18065   -0.0585975
H -1.63922  -1.43949   -2.67438   -0.0068624  0.0565195  0.0548448
H -3.85265  -2.51425   -2.63238    0.113457   0.256572   0.145868 
H -4.48787  -1.10752    1.32825   -0.220638   0.073169   0.383324 
H -2.23199  -0.0506802  1.33589   -0.127985  -0.193405  -0.113919 
H  2.79502  -1.61259    1.37502   -0.217931  -0.152173   0.102976 
H  5.0357   -0.809192   1.32795   -0.368545   0.157492  -0.162598 
36
Energy=-232.800909268 Properties=species:S:1:pos:R:3:forces:R:3
C  7.01212   0.38282   -0.720362   0.592428    -0.180739    0.479406 
N  6.00902  -0.64096   -0.671621  -0.415818    -0.157687   -0.0654901
C  6.39734  -2.03487   -0.65351   -0.334852     0.211246    0.0333063
C  4.69709  -0.288325  -0.521383  -0.0828955    0.0424625  -0.104468 
C  4.31878   0.977766  -0.044943  -0.187777    -0.357462   -0.1515   
C  2.9871    1.313      0.0405344 -0.691533     0.577551    0.153303 
C  1.96512   0.435464  -0.303211  -0.421532    -2.21482    -0.33701  
C  0.506417  0.526438  -0.307877  -1.06192      2.26099     0.902253 
C -0.449439 -0.206562   0.301295   0.976411    -1.65898     1.38876  
C -1.866    -0.0349337  0.630586  -0.269097     1.78038    -2.28219  
C -2.64294  -0.380538   1.74197    1.40135     -0.171394    0.0184943
C -3.94727   0.0255177  1.8552    -0.66935      0.0894715   0.0506805
C -4.54452   0.732522   0.818643   0.652747     0.0356246   0.116235 
N -5.89341   1.17276    0.938086  -1.4821       0.0583718   0.215858 
O -6.1277    2.3237     1.25495    0.496119    -0.248831   -0.188786 
O -6.7691    0.34687    0.733571   0.467551     0.111997    0.0307546
C -3.81848   1.05668   -0.319319  -0.0187199   -0.00547117  0.113496 
C -2.49743   0.686145  -0.412626  -0.352993    -0.138011    0.321791 
C  2.3498   -0.835632  -0.748058   0.897021    -0.13644    -0.100142 
C  3.67221  -1.17813   -0.886122   0.150204    -0.292029   -0.0302698
H  7.05162   0.856438   0.257268   0.213849     0.408358    0.255102 
H  6.85051   1.16893   -1.47428   -0.163134    -0.486415    0.0704454
H  7.98979  -0.0873492 -0.870838  -0.184578     0.139861   -0.227289 
H  7.32671  -2.15292   -0.102551   0.0393107   -0.0433675   0.125374 
H  5.61022  -2.66608   -0.20111    0.469516     0.441878   -0.0437363
H  6.54611  -2.3658    -1.66969    0.190129    -0.399662   -0.480964 
H  5.03511   1.70496    0.30329    0.0606759   -0.10269    -0.151021 
H  2.76512   2.29912    0.42844   -0.244571    -0.00348534 -0.0329879
H  0.22637   1.50358   -0.702771  -0.43305      0.121887    0.0937791
H -0.175309 -1.16469    0.733101   0.809933    -0.110173    0.163804 
H -2.18134  -0.906491   2.56871   -0.000163779 -0.0299132  -0.0695633
H -4.52365  -0.175428   2.75654    0.195759    -0.0767931  -0.244193 
H -4.30162   1.60832   -1.09546   -0.147264     0.214051   -0.375856 
H -1.91404   0.926132  -1.29554   -0.25456      0.0263641   0.185848 
H  1.61542  -1.55342   -1.06582   -0.215475    -0.0260034   0.0525001
H  3.9063   -2.15874   -1.29776    0.0183837    0.319872    0.11428  
36
Energy=-233.51040946 Properties=species:S:1:pos:R:3:forces:R:3
C  2.81528     4.31179  -3.306      0.200946     0.426614  -0.344806  
N  3.6533      3.42477  -2.55362   -0.13571      0.249256   0.552239  
C  5.08802     3.6134   -2.54216   -0.311218    -0.118868   0.276878  
C  3.07099     2.49972  -1.73307   -0.0147622   -0.131549  -0.0371854 
C  1.72767     2.60159  -1.33533    0.182863    -0.309471   0.145386  
C  1.16375     1.62065  -0.552512  -0.384413     0.316285   0.0180207 
C  1.87559     0.516159 -0.0985587  0.185144     0.102472   0.00171243
C  1.29975    -0.543766  0.688673  -0.805753    -1.07379    0.571419  
C -0.00398896 -0.886938  0.755949   0.0694224    0.492425  -1.59692   
C -0.714258   -2.01911   1.339      0.595347    -0.297813   1.95926   
C -1.12863    -3.22167   0.755564   0.640922     0.642422  -0.588807  
C -1.62479    -4.2496    1.51461   -0.296992    -0.409834   0.0182233 
C -1.79392    -4.08015   2.88345    0.109949    -0.126279  -0.289112  
N -2.29673    -5.15711   3.66747   -0.25204     -0.25148    0.643945  
O -2.67875    -6.17246   3.11695    0.13751      0.196178  -0.211136  
O -2.33202    -5.00226   4.87806    0.0517526    0.0443425 -0.183837  
C -1.43479    -2.88536   3.49227   -0.0129328    0.122126  -0.122594  
C -0.896722   -1.87061   2.736     -0.113706    -0.149678  -0.371495  
C  3.22264     0.43766  -0.473868  -0.152905     0.0397403 -0.143801  
C  3.79591     1.37927  -1.29231    0.240159     0.103322   0.00257559
H  3.41084     5.1659   -3.61814   -0.016315     0.211888   0.0146382 
H  1.94374     4.68874  -2.74851    0.407292    -0.148571  -0.22867   
H  2.48759     3.81628  -4.22613   -0.278095    -0.0275621  0.046718  
H  5.33789     4.57941  -2.97298    0.0117087    0.0171804  0.0721706 
H  5.49607     3.543    -1.51689   -0.240441     0.132292  -0.34708   
H  5.54269     2.83521  -3.13542    0.452867    -0.25769   -0.326777  
H  1.11081     3.4502   -1.58544    0.080767    -0.106624  -0.0859973 
H  0.128727    1.76804  -0.271144   0.028793    -0.184304   0.0952007 
H  2.02024    -1.16938   1.21657   -0.118493     0.0278688 -0.132288  
H -0.727774   -0.295032  0.203316   0.147193     0.31244   -0.254281  
H -0.975713   -3.37657  -0.305483  -0.0217642    0.0811869  0.0428613 
H -1.86989    -5.21191   1.06862   -0.0142992    0.285922   0.090874  
H -1.56804    -2.78755   4.54718   -0.0601247    0.0720046  0.421064  
H -0.613732   -0.927608  3.19222    0.00550932  -0.243336  -0.00587401
H  3.82496    -0.406371 -0.190434  -0.000803197 -0.197771   0.204471  
H  4.82931     1.22799  -1.60056   -0.317379     0.158652   0.0930025 
36
Energy=-233.006556351 Properties=species:S:1:pos:R:3:forces:R:3
C  3.05318    4.7004    2.98305    0.286941    0.0191416  0.115327   
N  1.88493    4.32514   2.24197   -0.0655252  -0.0398174  0.0467798  
C  0.769637   5.24423   2.16815    0.263012    0.0174339  0.638535   
C  1.88542    3.18114   1.49405   -0.0553374  -0.0165781  0.0524316  
C  3.07624    2.52204   1.14672   -0.469477   -0.0998293 -0.335696   
C  3.03093    1.34327   0.438554   0.411799   -0.447816  -0.531611   
C  1.84067    0.764711  0.012842  -1.86583    -0.279173   1.04825    
C  1.58369   -0.543423 -0.580835   0.893962   -0.913411  -1.68834    
C  0.712732  -1.54928  -0.353375  -0.145751    0.524007   2.14016    
C  0.48307   -2.8592   -0.958652   0.978742    0.714179  -2.31501    
C  0.462235  -4.15738  -0.436579  -0.319905    0.94803    0.828036   
C  0.260826  -5.24772  -1.24253   -0.0354482  -0.474381  -0.108617   
C  0.147317  -5.08063  -2.61738   -0.0045574  -0.0827361  0.308324   
N -0.0715875 -6.21716  -3.4467    -0.172455   -0.364901  -0.701838   
O  0.394472  -7.29436  -3.12674   -0.0013075   0.23633    0.345274   
O -0.722948  -6.04952  -4.46571    0.127544    0.164462   0.159524   
C  0.206484  -3.8117   -3.1773    -0.173011    0.0893355  0.0913395  
C  0.365146  -2.71491  -2.36301    0.115376   -0.425194   0.0942829  
C  0.659416   1.44404   0.336441   0.0797494   0.375369   0.723803   
C  0.675468   2.597     1.08178   -0.128136    0.20216   -0.167037   
H  2.81584    4.73288   4.04336   -0.130542    0.182841   0.311792   
H  3.47107    5.67805   2.69662   -0.131117   -0.242855  -0.114723   
H  3.81057    3.91822   2.86421   -0.126652    0.483951   0.136944   
H -0.151812   4.6855    2.02681   -0.00647422  0.328664   0.198774   
H  0.694041   5.86866   3.07755    0.103556   -0.447389  -0.299851   
H  0.915885   5.90108   1.32469   -0.0701187   0.437483  -0.41729    
H  4.05044    2.92273   1.3782    -0.0864607  -0.0482951 -0.0401681  
H  3.98526    0.895082  0.192466  -0.0897343  -0.249519  -0.0307404  
H  2.2258    -0.613002 -1.45949    0.236603   -0.73093   -0.0425568  
H  0.0406058 -1.47434   0.496479   0.145238    0.411619   0.47767    
H  0.521079  -4.29865   0.635699   0.106948    0.0432303 -0.0414019  
H  0.164072  -6.24779  -0.823589   0.148891    0.260119  -0.0933384  
H  0.107281  -3.71367  -4.23592   -0.0200231   0.0579013 -0.439212   
H  0.418166  -1.71516  -2.78152   -0.0569628  -0.262661  -3.90648e-06
H -0.299832   1.03727   0.0720751 -0.0639123  -0.162032  -0.162003   
H -0.279773   3.04279   1.35496    0.320377   -0.208738  -0.187805   
36
Energy=-233.154907378 Properties=species:S:1:pos:R:3:forces:R:3
C -5.11331   3.6622    2.09703    0.630715   0.427265  -0.0633247 
N -4.07352   2.91948   2.75768   -0.363454   2.28992    1.31246   
C -4.10014   2.86977   4.19179    0.711191  -0.357041  -0.0232731 
C -3.28348   2.0689    2.04367    1.04407   -1.0293    -1.05617   
C -2.18592   2.52825   1.30615    0.462595  -0.0653611  0.172417  
C -1.37716   1.68105   0.564623  -0.222665  -0.0705247  0.05742   
C -1.66172   0.326371  0.476874  -1.38287   -1.06224    0.377513  
C -0.993217 -0.67517  -0.322078   0.274776  -0.244553  -0.327537  
C  0.180944 -0.522496 -0.993582  -0.929177  -0.0904672  0.82832   
C  0.860724 -1.51476  -1.75938    0.952952  -0.25293   -0.702012  
C  0.382004 -2.83733  -1.93127    0.204996   1.06226   -0.0332983 
C  1.01891  -3.74472  -2.73454   -0.215742  -0.356839  -0.640905  
C  2.21462  -3.39279  -3.36728    0.425114   0.499244   0.388696  
N  2.92672  -4.37393  -4.15248   -0.895716  -0.386545   0.462172  
O  2.30431  -5.39553  -4.42173    0.328167   0.412893  -0.0493978 
O  4.08198  -4.17637  -4.44798    0.165709   0.276366  -0.112187  
C  2.75389  -2.10608  -3.14646   -0.415507  -0.503347  -0.0498831 
C  2.08667  -1.15814  -2.40523   -0.726848  -0.423866   0.218162  
C -2.82555  -0.143929  1.1783     1.18056    0.869627  -0.111699  
C -3.56415   0.690934  1.9762     0.385115   0.608154  -0.756501  
H -5.78716   2.91551   1.74262   -1.28475   -0.116547  -0.461798  
H -4.65157   4.15563   1.25431   -0.0680265  0.324311  -0.555171  
H -5.6007    4.4485    2.7098     0.386708  -0.809144  -0.133904  
H -4.71097   3.63114   4.66144   -0.113512   0.139181  -0.338962  
H -4.47603   1.90458   4.44287   -0.354433  -0.914298   0.961513  
H -3.07643   2.97298   4.58433   -0.160658  -0.050438  -0.00856907
H -1.84419   3.54883   1.38047   -0.391716   0.21857   -0.00485358
H -0.535086  2.07631   0.0254498  0.126262   0.141987  -0.0102917 
H -1.53966  -1.63539  -0.366159   0.452877   0.60863   -0.00318433
H  0.681301  0.418568 -0.880605   0.216498   0.302674  -0.130778  
H -0.546685 -3.07045  -1.45988   -0.268925  -0.324353   0.129969  
H  0.538102 -4.70139  -2.97262    0.44572    0.33139    0.274476  
H  3.68683  -1.83603  -3.58185    0.487126  -0.0667593 -0.390605  
H  2.49656  -0.144025 -2.36066   -0.300025  -0.487498   0.201416  
H -3.07455  -1.17867   1.12482   -0.16876   -0.456902  -0.11303   
H -4.47924   0.356092  2.38082   -0.618375  -0.443523   0.692804  
36
Energy=-228.326469638 Properties=species:S:1:pos:R:3:forces:R:3
C  1.14992  -0.67185    5.14997   -0.0367578  0.0687871 -0.540016 
N  1.52492   0.208123   4.07437   -0.0673331  1.16301    1.23231  
C  2.89331   0.620396   3.94133   -0.315239  -0.0814841 -0.782894 
C  0.630963  0.439761   3.07206   -1.47955    0.400375  -1.47713  
C -0.423878  1.34773    3.22202    0.293106   0.292841  -0.444862 
C -1.34988   1.58895    2.21899   -0.996107  -0.351771  -1.19425  
C -1.30035   0.885723   1.02449    3.09297   -5.03903   -3.11655  
C -1.86249   0.104204  -0.428688  -4.69618    4.8717     0.81449  
C -1.68078  -0.433938  -1.66573    1.96274    0.907729   2.29499  
C -2.50126  -0.328586  -2.83857   -2.7806    -0.411516   0.128024 
C -2.12706  -0.108497  -4.18743    0.283994  -0.594631   1.86572  
C -3.03044  -0.170649  -5.21422   -0.59342   -0.368251  -0.65315  
C -4.38153  -0.398435  -4.93741    0.301005   0.88968    1.09155  
N -5.34672  -0.351784  -6.01154   -0.157799  -1.21925   -0.624822 
O -5.67337  -1.45076   -6.44641    0.0165527  0.661753   0.284385 
O -5.73005   0.704187  -6.45757    0.246126  -0.0538202  0.409015 
C -4.79113  -0.540602  -3.59308    0.218345   0.0125154 -0.920588 
C -3.88532  -0.558009  -2.55751    0.645259   0.20899   -0.723984 
C -0.259033 -0.0962927  0.886708   1.36956    1.09468    1.91313  
C  0.699342 -0.261039   1.8529    -0.450342   0.0505959  1.01676  
H  1.98332  -0.617029   5.81305    0.166019  -0.169181   0.977062 
H  1.10574  -1.65857    4.71261   -0.155264  -0.895682   0.164512 
H  0.173495 -0.489087   5.64442    0.636663   0.377877  -0.322674 
H  3.26895   1.23673    4.74904   -0.173141   0.187756   0.394011 
H  3.45351  -0.284971   3.89211    1.18925   -0.638007  -0.106915 
H  3.02747   1.18062    3.00279   -0.151989  -0.230619   0.309517 
H -0.492633  1.99477    4.08254    0.0725469 -0.237383   0.244152 
H -2.13525   2.30694    2.373     -0.158998   0.225131   0.113658 
H -2.79131   0.655238  -0.191586  -0.960369  -0.716476  -1.77168  
H -0.776816 -0.988278  -1.82153    0.842399  -0.0457752 -0.347307 
H -1.08599   0.0352552 -4.37327    0.42822    0.12155   -0.239177 
H -2.68279  -0.156179  -6.25441   -0.206754   0.278372   0.508584 
H -5.82168  -0.667875  -3.35934   -0.605888  -0.125464  -0.0880569
H -4.24672  -0.783604  -1.54908    0.38238    0.244555  -0.480548 
H -0.198581 -0.657848  -0.0169262  0.896023  -0.36358    0.258982 
H  1.37729  -1.06685    1.78739    0.942575  -0.515964  -0.186234 
36
Energy=-231.300110695 Properties=species:S:1:pos:R:3:forces:R:3
C -5.16318    2.85022    2.60615   0.573666  -0.224869  -0.282364  
N -3.77003    3.18531    2.74115  -0.710384   1.2584    -0.00265633
C -3.33628    4.02046    3.82526   0.297444  -0.969985   0.169524  
C -2.84993    2.52171    1.98583   1.40429   -0.903204  -1.40286   
C -2.6208     2.85371    0.645362  0.783326   0.531806   0.194494  
C -1.69784    2.18374   -0.142675  0.117761  -0.61793   -0.12105   
C -0.991275   1.10063    0.358775 -2.69415   -4.08425    0.594525  
C -0.546905  -0.277201  -0.331024  2.14953    2.58168   -0.478596  
C -0.879644  -1.29447   -1.17205  -0.686642   2.59592    2.27109   
C  0.0358473 -2.1772    -1.82201   0.972358  -0.919092  -1.40584   
C  1.0571    -2.94161   -1.20507  -1.23638    0.826778  -0.283164  
C  1.85591   -3.79819   -1.9139    0.232133  -0.667516  -0.173796  
C  1.71467   -3.89131   -3.30146   0.357185   0.970621   0.332696  
N  2.64658   -4.71311   -4.03959  -1.27227   -0.525435  -0.646176  
O  2.17883   -5.20393   -5.06129   0.429863   0.256581   0.148134  
O  3.75618   -4.93781   -3.6162   -0.139682   0.310432   0.253801  
C  0.757558  -3.07895   -3.94891   0.436813  -0.61799    0.416238  
C -0.104327  -2.27162   -3.24281   0.0918267 -0.320566   1.00415   
C -1.26778    0.711003   1.71503   0.415926   1.23099   -0.951187  
C -2.11929    1.43693    2.50694  -0.2899     0.392418  -0.844282  
H -5.60872    3.31837    3.45443  -1.00512    0.237492   0.175736  
H -5.22036    1.77745    2.71912  -0.471067  -0.635727   0.00540958
H -5.65665    3.10484    1.64546   0.404117   0.265107   0.443241  
H -2.91056    4.97612    3.54443   0.087831   0.259836  -0.409353  
H -4.21197    4.17769    4.41208  -0.358611   0.434516   0.788996  
H -2.5871     3.48499    4.42917  -0.0456219  0.155192   0.0350844 
H -3.06447    3.72931    0.197739 -0.372327  -0.0261816  0.168351  
H -1.54394    2.48333   -1.16375  -0.0697065  0.0292689 -0.227453  
H  0.515051  -0.0553421 -0.117512  0.238136  -1.33792   -0.472075  
H -1.92393   -1.43495   -1.36816  -0.398812  -0.0175565 -0.423097  
H  1.12451   -2.87267   -0.142191  0.151199  -0.0235562  0.442689  
H  2.52363   -4.49072   -1.38698  -0.102579   0.493267  -0.337736  
H  0.667478  -3.10145   -5.00922   0.113002  -0.205517  -0.574319  
H -0.898626  -1.75071   -3.78703   0.432782  -0.070855   0.446823  
H -0.74584   -0.121688   2.12704   0.107846  -0.51122    0.124342  
H -2.40078    1.06504    3.45334   0.0562187 -0.150951   1.02068   
36
Energy=-232.532886874 Properties=species:S:1:pos:R:3:forces:R:3
C -7.02267   0.122206   0.219012    0.0235583   0.7916    -0.0684634
N -5.97769   0.634402   1.0646     -1.39702     1.12363    1.03009  
C -6.31858   1.07721    2.38683     0.729224   -0.764278   0.240993 
C -4.67266   0.440532   0.722895    1.88815    -0.15614   -0.81945  
C -4.02382   1.26618   -0.202789    0.165325    0.160882   0.225758 
C -2.70084   1.07874   -0.571978    0.587567   -0.379486   0.113583 
C -1.96973   0.0114609 -0.0717528  -0.0671715  -1.61448    2.24785  
C -0.562535 -0.422624  -0.138329    0.761381    0.621322  -1.75833  
C  0.516144  0.396061  -0.276486   -1.7349      0.294622  -0.464434 
C  1.84049   0.0816563 -0.730198    1.40541    -1.85394    1.04628  
C  2.63319   0.717987  -1.71742    -1.18259    -0.136637   1.20218  
C  3.93675   0.366342  -1.94401     0.702472    0.194768   0.116173 
C  4.50438  -0.692673  -1.22971    -0.556788   -0.394217   0.173785 
N  5.85672  -1.10714   -1.52245    -0.357466    0.506234  -0.763382 
O  6.41607  -0.508473  -2.43475    -0.107557   -0.262529   0.546242 
O  6.33597  -2.03662   -0.916365   -0.00971296 -0.0761017  0.266869 
C  3.70879  -1.39478   -0.297361    0.392586    0.417337  -0.390781 
C  2.42268  -1.00433   -0.00292579  0.224452    0.493946  -0.743639 
C -2.64797  -0.880232   0.829672   -0.158169    1.30735   -0.595912 
C -3.92854  -0.631638   1.25097    -0.0773532   0.301625  -1.06521  
H -6.72069  -0.8743    -0.0112762  -0.431001   -1.07005   -0.42238  
H -7.00452   0.718118  -0.681771   -0.295428    0.0882427 -0.702778 
H -8.0481    0.192372   0.637163    0.889644   -0.16224    0.0366302
H -6.45787   2.14539    2.50078     0.00897119  0.444845  -0.241513 
H -7.22795   0.571426   2.61738    -0.769487   -0.190647   0.688645 
H -5.53931   0.763607   3.09894    -0.174843    0.0931677 -0.0658196
H -4.48811   2.16407   -0.579777   -0.391343   -0.159452  -0.0872092
H -2.23864   1.74737   -1.27578     0.0840231   0.195063  -0.083653 
H -0.46216  -1.51038   -0.309439    0.131677    0.686599   0.134413 
H  0.363163  1.43458   -0.0601437  -0.288972    0.600472  -0.253525 
H  2.18445   1.54078   -2.22796    -0.0914911   0.348323  -0.34264  
H  4.56695   0.981944  -2.59743    -0.335287   -0.515257   0.130351 
H  4.10899  -2.23327    0.221903    0.484558   -0.38167    0.208235 
H  1.89274  -1.51487    0.807592    0.083816    0.333587  -0.546374 
H -2.11507  -1.71363    1.22593     0.206379   -0.410221   0.134877 
H -4.44692  -1.35956    1.8119     -0.342617   -0.476278   0.872539 
36
Energy=-232.820232286 Properties=species:S:1:pos:R:3:forces:R:3
C  1.93337  -2.07921     -4.37167  -0.162767     0.144751   0.743403  
N  1.80536  -0.745069    -3.84791   1.17525     -0.429615  -0.873977  
C  2.35711   0.342605    -4.60467   0.438392    -0.255202   0.537195  
C  0.951044 -0.505642    -2.81337  -1.09653      0.292764   1.63468   
C  1.29998  -0.79454     -1.48885   0.12353      0.358374   0.220069  
C  0.441317 -0.568974    -0.424178 -0.311178     0.0559991 -0.124526  
C -0.843135 -0.0913443   -0.638362 -0.883403     0.486706  -1.65942   
C -1.89863   0.182306     0.313314 -0.597633    -0.420112   1.53369   
C -1.74316   0.302124     1.66029   1.03607      0.129635  -1.53622   
C -2.67748   0.506317     2.72767  -2.40484     -0.478827   0.405894  
C -2.81992   1.71155      3.45911   0.388774    -1.04821   -0.986001  
C -3.86363   1.92344      4.31937  -0.533995     0.29149    0.269335  
C -4.79692   0.906966     4.54228   1.004       -0.313018   0.345857  
N -5.82082   1.1112       5.54155  -0.938172    -0.438945  -1.11904   
O -6.88768   0.565302     5.28203   0.330576     0.0369039  0.404124  
O -5.63068   1.82648      6.49715   0.391542    -0.0375785 -0.174416  
C -4.63026  -0.332468     3.8856   -0.200503     0.78617    0.364796  
C -3.63204  -0.533845     2.96028   0.420939     0.957717  -0.13283   
C -1.23326   0.146513    -2.00178   1.03362     -0.048706   1.09547   
C -0.343976  0.000375884 -3.03472   0.288332    -0.764526   0.711493  
H  2.04004  -1.91928     -5.42061   0.372022    -0.581763  -0.838427  
H  0.991172 -2.57129     -4.17938  -0.322062    -0.496615  -0.05308   
H  2.73015  -2.7155      -3.93399  -0.0588433    0.510912  -0.250518  
H  2.34254   0.206948    -5.67926  -0.179795    -0.234114  -0.255868  
H  1.78871   1.20614     -4.34552  -0.25967      0.874851   0.0408388 
H  3.40468   0.494118    -4.30078   0.000381049  0.151307  -0.129014  
H  2.3022   -1.09152     -1.22192   0.0797945   -0.289419  -0.334244  
H  0.757749 -0.791896     0.578921  0.134651    -0.0202095  0.148793  
H -2.90792   0.219629    -0.136707  0.582848     0.113526   0.464214  
H -0.737646  0.29605      2.03128   0.683971     0.0271227  0.00285686
H -2.11015   2.4804       3.24903   0.24331      0.417283  -0.0028362 
H -4.03289   2.92055      4.74385   0.18172     -0.578134   0.0375888 
H -5.30371  -1.13384      4.07833  -0.518583    -0.270246   0.235397  
H -3.61858  -1.47452      2.40048   0.25258      0.522277   0.264215  
H -2.21624   0.507356    -2.19951  -0.477441     0.0839586 -0.0886057 
H -0.683592  0.0604714   -4.03186  -0.216891     0.463499  -0.900895  
36
Energy=-232.767624914 Properties=species:S:1:pos:R:3:forces:R:3
C -2.89322   -0.0809272  5.36236    0.210025  -0.524818   0.283195  
N -2.96684   -1.17801    4.43465   -0.875507  -0.608438   1.54494   
C -3.78234   -2.31385    4.76028   -0.0244749  0.442018   0.732965  
C -2.54317   -1.00073    3.15148    0.66247    0.381595  -1.8672    
C -1.18992   -1.08928    2.80441    0.108302  -0.647408  -0.194996  
C -0.737713  -0.901139   1.50755   -0.223788   0.198926   0.137438  
C -1.61813   -0.555725   0.492972  -0.8249     2.07418    0.00542298
C -1.23585    0.05706   -0.795436  -0.409268  -1.46655   -0.589982  
C -0.0572502  0.550722  -1.26457   -1.07313   -1.00515    1.06963   
C  0.268943   0.846397  -2.6208     0.679454   0.775507  -0.923176  
C -0.595801   0.57173   -3.70923    0.55489    0.418155   1.02109   
C -0.292412   0.939814  -4.99248   -0.180845   0.648571  -0.697752  
C  0.932608   1.55445   -5.26724    0.680342  -0.582035   0.832489  
N  1.29771    1.85568   -6.63203   -0.956563   0.569268  -0.345406  
O  0.543961   2.63029   -7.21117    0.402708  -0.428995   0.260283  
O  2.25276    1.31793   -7.14159    0.139628   0.0442786  0.387386  
C  1.84562    1.76571   -4.21037   -0.577591  -0.237146  -0.555648  
C  1.52375    1.47239   -2.90516   -0.934212  -0.351025   0.0513928 
C -3.0013    -0.39827    0.853144   1.35473   -0.85684   -0.175503  
C -3.44453   -0.672074   2.12111    1.02428    0.2286     0.072133  
H -2.89326    0.796247   4.75589   -0.192532   1.05745    0.0601382 
H -1.93726   -0.173279   5.8568     0.528727   0.352555   0.562684  
H -3.67158   -0.0766872  6.15319    0.2166    -0.0281295 -0.817418  
H -4.74856   -2.36012    4.27277   -0.390759   0.117842  -0.322523  
H -3.20766   -3.17203    4.49725    0.201917  -1.01572   -0.149625  
H -3.95597   -2.3138     5.84774    0.090632  -0.0802969 -0.376397  
H -0.448355  -1.43104    3.50951   -0.143801   0.20715    0.371497  
H  0.309912  -0.993942   1.28417    0.171924  -0.0442825  0.00639282
H -2.0811    -0.118228  -1.48636    0.570023   0.51237    0.0647166 
H  0.735503   0.662663  -0.552015   0.337712   0.149196   0.220162  
H -1.53563    0.12742   -3.46771   -0.341871  -0.227134  -0.151269  
H -1.04962    0.85811   -5.7818     0.497151  -0.177168   0.270051  
H  2.80192    2.18945   -4.40735    0.443923   0.287332  -0.305726  
H  2.22476    1.76052   -2.11523   -0.436714  -0.31855   -0.267417  
H -3.70147   -0.126713   0.0971167 -0.292515   0.282489  -0.33752   
H -4.43535   -0.432829   2.39362   -0.996969  -0.147802   0.123552  
36
Energy=-231.536964528 Properties=species:S:1:pos:R:3:forces:R:3
C -1.26216   -5.5209   -1.84986   -0.378123  -0.163229   0.575481  
N -2.27437   -4.53282  -1.58171    0.137768  -0.0715515  0.149273  
C -3.64043   -4.90818  -1.34832    0.613533  -1.10919    0.0738561 
C -1.86629   -3.27129  -1.26632    0.652101   2.10759    0.370262  
C -1.47572   -2.35635  -2.25116   -0.273139   0.037486   0.137551  
C -1.04694   -1.07288  -1.95023    0.268685   1.0073     0.815296  
C -0.932146  -0.654539 -0.632792  -1.64512   -0.231678   3.82297   
C -0.745063   0.547475  0.343609   1.84248    1.0254    -3.23167   
C -1.42855    1.71971   0.45123   -0.807252  -0.824995  -0.913906  
C -1.00825    3.03857   0.835245   1.94842   -0.371555   1.71086   
C -1.76337    4.2372    0.866536   0.258593  -1.49912   -0.0601352 
C -1.28425    5.38621   1.43618   -0.0561456  0.41127    0.44986   
C  0.0129821  5.41473   1.95611    0.297155  -0.385114  -0.320503  
N  0.536846   6.64931   2.49253   -0.638347   0.124134  -0.737667  
O -0.126122   7.65668   2.27062    0.278777  -0.423684   0.297082  
O  1.60375    6.64143   3.06051    0.174197  -0.169729   0.190788  
C  0.813953   4.25494   1.86372   -0.4282     0.387252   0.0814292 
C  0.320534   3.07135   1.36486   -0.508057   0.786438  -0.0620102 
C -1.2688    -1.60962   0.388078  -0.261832  -0.317117  -1.55014   
C -1.77292   -2.8446    0.0720894  0.748032   0.0463711 -0.749713  
H -1.41787   -5.78644  -2.87088    0.622985  -0.595412  -0.97035   
H -1.52712   -6.35675  -1.21899    0.261976  -0.753494   0.16174   
H -0.2116    -5.25283  -1.61372   -0.861551   0.307828  -0.288517  
H -4.09264   -4.53142  -0.438964   0.166597   0.280061   0.312603  
H -4.18436   -4.55138  -2.19258   -0.933682   0.195525  -0.626624  
H -3.697     -6.00757  -1.31947   -0.107576   0.288316  -0.0190701 
H -1.6084    -2.56718  -3.30085    0.172793  -0.374892   0.00697245
H -0.770977  -0.398482 -2.74083   -0.0506027  0.143261  -0.207656  
H  0.31928    0.493848  0.638326  -0.612785   0.194977   0.194959  
H -2.46668    1.69783   0.185636  -0.524021  -0.161717  -0.611143  
H -2.75974    4.17992   0.488409  -0.471642   0.126597  -0.155088  
H -1.95038    6.24436   1.58755    0.462732  -0.305651  -0.280424  
H  1.81974    4.27134   2.21155    0.498456   0.256558   0.336447  
H  0.948944   2.1767    1.4209    -0.415072   0.561038  -0.166927  
H -1.18449   -1.32043   1.41024    0.0943979  0.0199074  0.526276  
H -1.89628   -3.57005   0.828214  -0.526529  -0.549178   0.737832  
36
Energy=-228.835697014 Properties=species:S:1:pos:R:3:forces:R:3
C -6.02912   2.78733     0.742091  -0.258806  -0.440645  -0.306079  
N -5.72484   1.47223     1.24275    0.104079   0.169718   0.645972  
C -6.76315   0.507169    1.4698     0.394566  -0.0477821 -1.07756   
C -4.42004   1.07877     1.25473    2.09006   -0.669201   0.100666  
C -3.53864   1.48325     2.26424   -0.0198474 -0.713087   0.229499  
C -2.20569   1.10329     2.28822    1.38907   -0.169492  -0.598129  
C -1.66803   0.338685    1.26347   -1.21188   -1.20583   -6.52286   
C -0.428267 -0.0704753   0.0938736  3.09398    0.967119   5.5366    
C  0.122867 -0.562083   -1.04957   -2.33861    1.3255     1.48693   
C  1.48547  -0.920763   -1.26922    1.2351    -0.507376  -0.435292  
C  2.5326   -0.563209   -0.384029  -0.893348  -0.486913  -0.479675  
C  3.81906  -0.995561   -0.563912   0.375636  -0.411277   0.398413  
C  4.14211  -1.7666     -1.68422   -0.196939   0.758003   0.00332693
N  5.52954  -2.11137    -1.89681   -0.860816  -1.10103   -0.899828  
O  5.74876  -2.68767    -2.9567     0.281455   0.307136   0.274655  
O  6.35823  -1.9128     -1.0396    -0.168622   0.327503   0.121109  
C  3.131    -2.0681     -2.62333    0.463352   0.120123   0.583541  
C  1.8194   -1.70705    -2.41704   -0.111393   0.518718   0.854087  
C -2.5503   -0.0268033   0.188438  -1.94936    0.1382     1.60328   
C -3.885     0.283894    0.223211  -0.0643353  0.727997   0.507199  
H -6.56635   3.25062     1.53833   -0.367026   1.19658    0.374792  
H -6.69906   2.61377    -0.0873172 -0.452491   0.438048  -0.615689  
H -5.18516   3.3974      0.358899  -0.302554  -0.724555   0.662213  
H -6.85164   0.136702    2.48385    0.269279   0.159667   0.389876  
H -7.66219   1.00781     1.19227   -0.942331   0.0449179 -0.102399  
H -6.61302  -0.360533    0.808535  -0.146083  -0.0229754  0.0934349 
H -3.88705   2.00949     3.13921   -0.215689   0.20906   -0.156765  
H -1.56866   1.42552     3.09221    0.103201   0.165745   0.227249  
H  0.18809   0.0456898   1.00446    1.85999   -0.484607  -1.16452   
H -0.51654  -0.615029   -1.9081    -0.247799  -0.351737  -0.531773  
H  2.25329   0.00200865  0.477092   0.0552034  0.292356   0.32608   
H  4.56783  -0.836271    0.221606  -0.218077   0.122886  -0.565033  
H  3.36738  -2.61401    -3.50593    0.347458  -0.345094  -0.363513  
H  1.06082  -2.06391    -3.12107    0.257119   0.37919    0.388923  
H -2.16528  -0.60851    -0.617122  -0.642573  -0.231694  -0.328237  
H -4.48532   0.115022   -0.627862  -0.710965  -0.455172  -0.660492  
36
Energy=-232.636311705 Properties=species:S:1:pos:R:3:forces:R:3
C -0.00632147  5.05823  -2.10358    0.352488  -0.366233  -0.339691  
N -0.719905    4.03532  -2.82264   -0.500458   0.535257   0.273863  
C -0.928101    4.14623  -4.23875    0.405225   0.915122   0.436008  
C -0.938757    2.84327  -2.19928   -0.305068  -1.80641    0.933544  
C -1.97213     2.67775  -1.26959   -0.57514   -0.294449  -0.30966   
C -2.20403     1.47708  -0.616654   0.321971   0.145098   0.00361371
C -1.37094     0.386997 -0.820389   2.13227    0.062933   1.24739   
C -1.20611    -0.759713  0.116809  -0.939457  -1.02152   -1.2602    
C -1.58439    -0.995416  1.40298   -0.177761   1.47036   -0.246813  
C -1.59271    -2.18836   2.20305    0.796573  -1.75249   -1.38291   
C -2.19334    -2.38926   3.47063    0.31529    0.703035  -1.30948   
C -2.30418    -3.63096   4.03646   -0.426845  -0.361985   0.138961  
C -1.75999    -4.74172   3.38531    0.513007   0.578182   0.452395  
N -1.79376    -6.0182    4.06235   -0.114047  -0.308726  -1.63116   
O -1.46212    -6.96686   3.35978    0.0761847  0.0445899  0.474834  
O -2.2009     -6.11357   5.19642    0.0847042  0.355306   0.102577  
C -1.08526    -4.55442   2.15858   -0.369737  -0.0551149  0.485889  
C -1.03332    -3.32635   1.54025   -0.475011  -0.0558973  0.810862  
C -0.267359    0.567552 -1.72438   -1.57345   -0.114501   0.354846  
C -0.103167    1.73324  -2.42678   -0.604819   0.188914   0.823037  
H -0.507258    5.95854  -2.37881   -0.112876   1.12866    0.357268  
H  0.985286    5.05589  -2.53202    0.853331   0.448678   0.059943  
H  0.110457    4.92968  -1.00762   -0.591873  -0.176731  -0.817718  
H -0.167712    3.69485  -4.86441    0.439818  -0.245913  -0.139763  
H -1.87062     3.68914  -4.43539   -0.717147  -0.342224  -0.432183  
H -0.983113    5.21519  -4.4976    -0.0327589 -0.291825   0.0384591 
H -2.7147      3.44388  -1.10984    0.262021   0.366055  -0.0178876 
H -3.01957     1.39145   0.0787499 -0.146947   0.0156545  0.100311  
H -0.869358   -1.59337  -0.52675    0.1104     0.129771   0.755844  
H -1.93656    -0.152424  1.96339   -0.294321   0.665981   0.110312  
H -2.62499    -1.52935   3.93244   -0.217407   0.320889   0.346709  
H -2.91401    -3.77263   4.93708    0.544059   0.0394401 -0.292546  
H -0.623922   -5.38054   1.67118    0.127188  -0.623972  -0.0770685 
H -0.595636   -3.26205   0.538882  -0.156205   0.0839594  0.701151  
H  0.394678   -0.249485 -1.89675    0.402909  -0.343084   0.0596092 
H  0.776955    1.88827  -2.98765    0.593896  -0.0368013 -0.810345  
36
Energy=-229.56204851 Properties=species:S:1:pos:R:3:forces:R:3
C -4.07692  -0.565466   5.0244    0.353856  -0.4905    -0.51013  
N -4.37174  -0.868812   3.64924  -0.74576   -1.50358    0.982356 
C -5.74812  -0.911139   3.24449   0.431321   0.0132456 -0.732373 
C -3.37385  -0.861015   2.72102   1.64316   -0.264089  -1.32962  
C -2.50105  -1.94495    2.56967  -0.285801   0.0903772 -0.337343 
C -1.47317  -1.95185    1.63955   1.08261    0.623915  -1.1251   
C -1.22868  -0.841531   0.84505  -2.13321    5.13534   -2.26485  
C -0.48491   0.119538  -0.314901  3.238     -5.26652    0.26373  
C -0.605048  0.540788  -1.6037   -1.43622   -1.80335    2.85137  
C  0.453071  0.666682  -2.55739   1.90591    2.08712   -0.852285 
C  1.13808  -0.369158  -3.2398   -1.25874    0.836047   1.03838  
C  2.10139  -0.111628  -4.17787   0.297285   0.16493   -0.805511 
C  2.47784   1.20837   -4.44214  -0.380836   0.0502559  0.666951 
N  3.54208   1.45512   -5.38734   0.735247  -0.161644   0.602259 
O  4.53323   0.740899  -5.28218  -0.768696   0.225005  -0.200423 
O  3.43947   2.37649   -6.16291  -0.219155   0.0677098 -0.0102305
C  1.86585   2.25399   -3.71594   0.249551  -0.556933  -0.711123 
C  0.842708  2.01676   -2.82707  -0.0684463 -1.03649   -0.278817 
C -2.07933   0.301423   1.03931  -1.29497   -1.43718    1.3589   
C -3.14421   0.260553   1.90158   0.483312  -0.430729   0.891993 
H -4.67307   0.296852   5.22     -0.476355   0.65924    1.00862  
H -3.03218  -0.293583   5.06251   0.324689   0.137539   0.189618 
H -4.22799  -1.38735    5.75445  -0.289141   0.286894  -0.433073 
H -6.38108  -1.55708    3.84072   0.135027  -0.233214   0.33861  
H -6.09416   0.0943246  3.31678  -1.04256    0.961567  -0.078449 
H -5.82127  -1.24479    2.19757   0.10479    0.119248   0.345021 
H -2.6655   -2.8775     3.08656  -0.0511764  0.154785   0.35025  
H -0.836222 -2.8132     1.54782   0.0590698 -0.279123  -0.0326884
H  0.510856 -0.116649   0.103699  0.465995   0.874495  -1.04673  
H -1.59216   0.79004   -1.93868  -0.475415  -0.129505  -0.42934  
H  0.811754 -1.3654    -3.03973  -0.0125195 -0.474828   0.0553448
H  2.49475  -0.924835  -4.79999   0.0296956  0.397369   0.464176 
H  2.17234   3.26162   -3.86961   0.301757   0.484367  -0.292172 
H  0.330268  2.87325   -2.37734   0.255527  -0.581579  -0.0127205
H -1.91248   1.17249    0.448587 -0.340127   0.570244   0.15222  
H -3.67742   1.14465    2.11904  -0.817664   0.709565  -0.0768267
36
Energy=-233.919729246 Properties=species:S:1:pos:R:3:forces:R:3
C  5.92355  -1.21492   -3.05708   0.0126913 -0.712439   0.135047 
N  5.1652   -1.97481   -2.09437   0.209636  -0.659026   0.0485432
C  5.5563   -3.33671   -1.80375   0.0816402 -0.11984   -0.0932964
C  4.07847  -1.47734   -1.45916  -1.23536    0.574155  -0.0601578
C  3.21315  -0.555236  -2.09273  -0.275898  -0.0749475  0.578195 
C  2.08295  -0.0709829 -1.44995   0.253225   0.193859  -0.538242 
C  1.71628  -0.492693  -0.1618    0.248038   0.374936  -0.658354 
C  0.641628  0.0543617  0.610488  0.151102  -0.318335  -0.225037 
C -0.298397  0.916371   0.215246 -0.452691   0.812447  -0.291754 
C -1.33488   1.47292    1.04759  -0.132157   0.0524981  0.456115 
C -1.38666   1.26964    2.44285  -0.2669     0.245951  -0.176158 
C -2.41809   1.78845    3.19024  -0.143007   0.350899  -0.117144 
C -3.42766   2.524      2.55335  -0.235166  -0.398679   0.779963 
N -4.54767   3.00277    3.31816   0.666086  -0.127025   0.343855 
O -4.50685   2.84664    4.53561  -0.301736   0.178375  -0.772696 
O -5.43809   3.54549    2.69518  -0.231594   0.0286362  0.352296 
C -3.4023    2.73531    1.18963  -0.295752   0.739672  -0.33902  
C -2.33855   2.27586    0.471566  0.488606  -0.732414  -0.159093 
C  2.53651  -1.45108    0.417958  0.456884   0.025712   0.202345 
C  3.68519  -1.90042   -0.181632  0.493962  -0.589064   0.221927 
H  6.9661   -1.24829   -2.75719   0.365595  -0.16125   -0.145639 
H  5.61958  -0.19913   -2.98717  -0.284095   0.861585  -0.0796448
H  5.82389  -1.55486   -4.10147  -0.0427445 -0.109351   0.336948 
H  6.4955   -3.39615   -1.22996  -0.0626858  0.0138493 -0.390569 
H  4.78875  -3.83377   -1.20729   0.0220142  0.149868  -0.0992202
H  5.60893  -3.90973   -2.7416    0.382648   0.188075   0.153012 
H  3.43724  -0.289195  -3.11009  -0.114424   0.289081  -0.0738052
H  1.47589   0.673127  -1.96457   0.130837  -0.257434   0.100019 
H  0.611357 -0.315487   1.61273  -0.0546238 -0.166183   0.465827 
H -0.318809  1.3034    -0.797814  0.114039  -0.182329  -0.0149842
H -0.607235  0.732425   2.944     0.153439  -0.175417   0.0669006
H -2.4658    1.69221    4.26814   0.0287039 -0.118245  -0.153545 
H -4.17208   3.34127    0.706047  0.189656  -0.294394   0.273328 
H -2.29639   2.44727   -0.582307  0.0135771  0.126207  -0.426312 
H  2.28869  -1.76465    1.41123   0.0391774 -0.317011   0.33862  
H  4.33322  -2.60802    0.344407 -0.372723   0.307576  -0.0382683
36
Energy=-233.558454624 Properties=species:S:1:pos:R:3:forces:R:3
C  5.41836   -3.84525     0.752496   -0.375463    0.526142   -0.269257   
N  4.15036   -3.90223     0.0663703  -0.220859   -0.825381    0.145318   
C  3.77243   -5.12275    -0.611648   -0.0423485  -0.18337     0.0573759  
C  3.27954   -2.86631     0.0439672  -0.354816    1.32346    -0.16009    
C  3.73021   -1.52631     0.00176427 -0.758473    0.0710267  -0.0214775  
C  2.83492   -0.467761   -0.0524149   0.596712    0.0568112   0.0431069  
C  1.44569   -0.664713   -0.106219    0.712211    0.0958443   0.255927   
C  0.447385   0.36065    -0.0498945   0.0623129   0.17255    -0.160582   
C  0.632698   1.67751    -0.170114    1.03873     2.06177    -0.745312   
C -0.307788   2.78828    -0.206822   -1.05261    -0.90807     0.646746   
C -0.0347085  4.16873    -0.309504    0.0161721  -0.609287   -0.0611542  
C -1.03609    5.09685    -0.143839   -0.473892   -0.162851   -0.15891    
C -2.33978    4.66113     0.132624    0.0900343   0.727265    0.158719   
N -3.37529    5.63129     0.367778   -0.0798154  -0.655143    0.145509   
O -4.51872    5.20857     0.516506    0.688371    0.546169   -0.129775   
O -3.02711    6.79317     0.433431   -0.40239     0.159713   -0.0225305  
C -2.63336    3.31683     0.240812   -0.8554     -0.386825   -0.377043   
C -1.64678    2.40613     0.00509444  0.280918    0.196621    0.254417   
C  1.02223   -1.98653    -0.135954   -0.00801711 -0.36459     0.379787   
C  1.89061   -3.04272    -0.0298519  -0.14379    -0.727534   -0.0901923  
H  5.71414   -2.80132     0.778521    0.175193   -0.00397635  0.396589   
H  6.1243    -4.34586     0.135927    0.830241   -0.640208   -0.39493    
H  5.45589   -4.26992     1.76959    -0.412401    0.0579661  -0.318539   
H  3.67647   -5.97829     0.0766054   0.296994    0.153675   -0.21634    
H  2.80444   -5.0002     -1.10148     0.182586    0.0554122   0.0733398  
H  4.48407   -5.32615    -1.42583     0.105336   -0.199859    0.38081    
H  4.79238   -1.36555    -0.042504    0.0260805   0.382254    0.100507   
H  3.23335    0.546153   -0.0356963  -0.103573   -0.268702   -0.0706831  
H -0.545315  -0.00771475  0.0951571  -0.410322   -0.27458    -4.07871e-05
H  1.61956    2.09533    -0.33756     0.407767   -0.474234    0.0519619  
H  0.951625   4.51236    -0.546821    0.372809   -0.00313859  0.0344045  
H -0.872844   6.16122    -0.261572    0.112907   -0.167134    0.0931065  
H -3.65851    2.98375     0.41888     0.346682    0.268545    0.0423592  
H -1.8633     1.36162     0.0678214  -0.226755   -0.211415    0.00503465 
H -0.0347216 -2.15686    -0.148986   -0.355601   -0.291648   -0.0851756  
H  1.50257   -4.06515     0.00783972 -0.0655325   0.502718    0.0170145  
36
Energy=-233.418722816 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0536107  -2.50166   -5.01603   -0.358521   0.563867   0.399653  
N -0.395679   -2.80587   -3.67905    0.0137943 -0.823744   0.0356736 
C -1.27303    -3.93161   -3.44387   -0.0681569 -0.11615   -0.262854  
C -0.00137412 -2.08295   -2.60487    0.246771   1.25992    0.84448   
C  0.214539   -0.688061  -2.69509    0.0864856 -0.197732   0.550395  
C  0.588668    0.0551161 -1.5848    -0.0172117  0.067334  -0.612135  
C  0.736034   -0.521859  -0.313184   0.236245   0.470775  -1.28949   
C  1.28532     0.183416   0.807487  -0.311914   0.448444   0.680268  
C  1.7419      1.43507    0.895852   0.149579   0.583491  -1.262     
C  2.2902      2.19296    2.00367    0.329662  -0.362679   1.70572   
C  3.66535     2.46404    2.16557   -0.638103   0.0735126 -0.145668  
C  4.13906     3.01974    3.33108   -0.326132   0.566271   0.377704  
C  3.24186     3.31541    4.36719    0.792864  -0.180825  -0.00111727
N  3.74497     3.82505    5.61448    0.355579   0.414191  -0.31226   
O  4.74427     4.53772    5.57287   -0.715701  -0.648787   0.199132  
O  3.12081     3.52438    6.61224    0.256992   0.223779   0.0439986 
C  1.89228     3.05785    4.23563   -0.384492   0.671203   0.561503  
C  1.42686     2.5725     3.04984    0.206835  -0.763698  -0.731081  
C  0.451393   -1.87793   -0.226876   0.284162  -0.141124   0.06198   
C  0.132059   -2.63673   -1.32375   -0.358069  -0.762753  -0.174644  
H -0.424798   -1.56694   -5.2906     0.165307   0.435762  -0.453487  
H -0.341461   -3.24666   -5.66256   -0.124936  -0.700074  -0.611986  
H  1.14272    -2.42385   -5.17103   -0.357526  -0.0759635  0.462898  
H -0.730712   -4.84674   -3.15525   -0.138538   0.0618426 -0.367554  
H -1.97246    -3.70967   -2.63548    0.125117   0.170194   0.0927938 
H -1.90088    -4.0876    -4.33391    0.393049  -0.208697   0.162538  
H  0.0231726  -0.220888  -3.64437    0.224271   0.25072   -0.0347436 
H  0.788069    1.11782   -1.71876   -0.131621  -0.266883   0.0512655 
H  1.25336    -0.415817   1.69184    0.218953  -0.193101   0.674388  
H  1.77479     2.08606    0.0288809 -0.0929827 -0.287588  -0.525743  
H  4.35621     2.26735    1.37104    0.114881  -0.255021  -0.243668  
H  5.17995     3.28418    3.47254   -0.0904518 -0.168613  -0.0660718 
H  1.19442     3.32578    5.03238    0.354508  -0.146873  -0.187509  
H  0.382102    2.38482    2.92713   -0.41429   -0.060713  -0.0590688 
H  0.584914   -2.34149    0.728949  -0.0726738 -0.353248   0.312302  
H -0.0195755  -3.7149    -1.2147     0.0462646  0.452958   0.12439   
36
Energy=-233.591287368 Properties=species:S:1:pos:R:3:forces:R:3
C -3.91276  -0.892203 -2.50837   0.683498   0.207517  -0.0181636 
N -3.33702   0.271725 -1.87937  -0.625503   0.447286   0.252379  
C -4.07205   1.51771  -1.83858  -0.895021  -0.332206   0.463711  
C -2.1063    0.268919 -1.31611   1.45105   -0.238965   0.0132787 
C -1.04704  -0.490804 -1.86499   0.33936    0.343906   0.602189  
C  0.22137  -0.467172 -1.3032   -0.225812  -0.367869  -0.461585  
C  0.532884  0.332956 -0.192173 -0.184577  -0.613514  -0.545023  
C  1.77793   0.307948  0.514809 -0.239915   0.243783  -0.28735   
C  2.90193  -0.331688  0.182503  0.578208  -0.59575   -0.165321  
C  4.11705  -0.344773  0.957282  0.248774   0.035739   0.449874  
C  4.24799   0.316137  2.19696   0.25173   -0.268922  -0.213552  
C  5.44151   0.29726   2.88016   0.372893  -0.478471   0.0617061 
C  6.53731  -0.385165  2.33296   0.126635   0.495611   0.339224  
N  7.80589  -0.356602  3.0102    0.186043   0.30433   -0.423994  
O  8.8012   -0.146771  2.32204  -0.659096  -0.361712   0.615113  
O  7.78779  -0.511519  4.21485   0.240707   0.0987047 -0.0731666 
C  6.4368   -1.0376    1.12083   0.571058  -0.569151  -0.0850893 
C  5.2296   -1.07026   0.488486 -0.727951   0.577689  -0.308588  
C -0.498784  1.12653   0.290841 -0.405842  -0.114151   0.274856  
C -1.77076   1.07538  -0.219409 -0.454297   0.397006   0.13716   
H -3.08588  -1.48457  -2.88696  -0.174586  -0.402881   0.0663067 
H -4.45337  -0.548262 -3.35605  -0.738222   0.152035  -0.795793  
H -4.57052  -1.52258  -1.8869    0.284311   0.421858   0.155942  
H -3.94769   2.14367  -2.73723   0.298232  -0.218896   0.260032  
H -5.13696   1.29217  -1.75459  -0.144443  -0.0125849 -0.0828005 
H -3.81927   2.06373  -0.917359 -0.119751   0.0687916 -0.761771  
H -1.25169  -1.04181  -2.76528   0.300801  -0.253043  -0.00913171
H  0.989422 -1.10701  -1.73651  -0.19372    0.228234   0.0619359 
H  1.77038   0.908748  1.39865   0.0265023  0.265295   0.413024  
H  2.96202  -0.937164 -0.715432 -0.160281   0.103988   0.0033051 
H  3.41048   0.817892  2.6375   -0.158726   0.181686   0.0289095 
H  5.56518   0.753417  3.85485  -0.0911161  0.0500959 -0.15615   
H  7.28371  -1.59881   0.719088 -0.224293   0.314342   0.185078  
H  5.13218  -1.58653  -0.441986 -0.0238    -0.276287  -0.344056  
H -0.288102  1.72277   1.1548   -0.107944   0.359452   0.277706  
H -2.56552   1.67233   0.238146  0.595092  -0.192943   0.0698069 
36
Energy=-233.481860367 Properties=species:S:1:pos:R:3:forces:R:3
C -0.831379  -5.25924  -1.00375    0.284324   0.603188  -0.0608146 
N -0.939233  -4.03143  -1.75378   -0.460638   0.322517  -0.447856  
C -1.67367   -3.99175  -2.99999   -0.609868  -0.769483   0.148321  
C -0.387083  -2.86529  -1.34487    1.11306    0.809279   0.609081  
C  0.848029  -2.83693  -0.656266  -0.138075   0.711875  -0.0788149 
C  1.42642   -1.63775  -0.265811   0.0882984 -0.723103   0.14956   
C  0.844189  -0.394774 -0.56186    0.428518  -1.00697    0.812675  
C  1.3278     0.839482 -0.0147724  0.237461   0.520225  -0.605762  
C  2.32545    1.07595   0.840616   1.46557   -0.835099   1.12665   
C  2.9069     2.30264   1.36133   -0.985002   1.11077   -0.502933  
C  3.35758    2.51832   2.68084    0.0150881 -0.204649  -0.591798  
C  3.69588    3.78051   3.10983    0.359037   0.396938  -0.400956  
C  3.58718    4.8612    2.22316   -0.0511741  0.163536   0.626885  
N  3.87982    6.19194   2.68391   -0.538114   0.0167511 -0.250452  
O  3.2792     7.11598   2.14202    0.643471  -0.540325   0.412874  
O  4.67558    6.29233   3.59616   -0.0639267  0.299977  -0.0357356 
C  3.1466     4.6781    0.928017   0.372614   0.614802  -0.597195  
C  2.88182    3.41292   0.495011  -0.467236  -0.450303   0.281277  
C -0.330894  -0.43698  -1.29997   -0.292348   0.0801369  0.141264  
C -0.942662  -1.61415  -1.64767   -0.571558  -0.152212  -0.498709  
H -0.0300588 -5.122    -0.284712  -0.216103  -0.11952    0.304082  
H -0.503676  -6.00582  -1.68518    0.148909  -1.04126   -0.583764  
H -1.7408    -5.60973  -0.487666   0.0728238  0.462133  -0.27348   
H -1.51973   -3.07324  -3.58947   -0.0433796 -0.433557   0.587602  
H -1.36821   -4.82831  -3.63151    0.200336  -0.142696  -0.045031  
H -2.73757   -4.16841  -2.78184   -0.0610505  0.344425  -0.283532  
H  1.34485   -3.7772   -0.49794    0.259006   0.0616483  0.254176  
H  2.35489   -1.67403   0.303126  -0.209679   0.0183179 -0.231464  
H  0.803987   1.67034  -0.436067  -0.290458   0.692521  -0.00260963
H  2.89745    0.264897  1.27825   -0.365379  -0.60329   -0.0521607 
H  3.47018    1.69674   3.35877   -0.154233  -0.303431   0.165959  
H  4.08934    3.97624   4.09992   -0.162328  -0.113751  -0.0697218 
H  3.10055    5.51882   0.231841  -0.0258007 -0.20519    0.374878  
H  2.55685    3.2537   -0.510398  -0.0534945 -0.0433616 -0.385784  
H -0.804402   0.499666 -1.51163   -0.309551   0.269239  -0.238657  
H -1.90226   -1.59474  -2.17317    0.380878   0.189925   0.241946  
36
Energy=-233.352455255 Properties=species:S:1:pos:R:3:forces:R:3
C  2.04934   -3.96335   -4.16473    0.670994    0.154474    0.610782 
N  2.39917   -2.57396   -3.99468   -0.575191    0.658689   -0.507981 
C  3.1774    -1.86779   -4.98902    0.0909544  -0.626258   -0.586749 
C  1.99965   -1.86415   -2.91371   -0.104491    0.378036    1.51899  
C  1.89127   -2.46443   -1.63763   -0.158845    0.645988   -0.15484  
C  1.51132   -1.7267    -0.525688  -0.0456231   0.0336161   0.542814 
C  1.25205   -0.348436  -0.595024   0.230278    0.113209   -0.88834  
C  0.788856   0.65261    0.350631  -0.00806215 -1.39754     1.24143  
C  1.2612     0.762069   1.59475    0.101389   -0.3601      0.814054 
C  0.681542   1.5287     2.66887   -0.387341    0.69229     0.23426  
C -0.668782   1.93772    2.65955    0.322347    0.0697487   0.238011 
C -1.17278    2.71919    3.6729     0.13865    -0.0276882   0.449009 
C -0.330631   3.11302    4.72246   -0.549541    0.393734   -0.0616179
N -0.838409   3.98109    5.75077    0.622198   -0.0376999  -0.0687995
O -0.0493833  4.34513    6.61861   -0.781752   -0.171992   -0.460631 
O -2.00359    4.31161    5.65803    0.0252751   0.169648    0.394111 
C  0.994689   2.72891    4.75441    0.361359   -0.188495    0.796715 
C  1.46302    1.89706    3.78129    0.041512   -0.178452   -0.925929 
C  1.43192    0.239666  -1.83969   -0.302193   -0.393367   -0.902882 
C  1.75542   -0.484272  -2.95868    0.23228     0.214838   -0.726277 
H  2.85947   -4.53316   -3.72092    0.063872   -0.686784    0.251161 
H  2.06173   -4.17747   -5.20545   -0.209907   -0.241373   -0.961656 
H  1.08603   -4.28745   -3.73667    0.399399    0.584459   -0.0382794
H  2.85232   -0.826814  -5.14884    0.0200796  -0.737519   -0.18499  
H  4.22724   -1.82967   -4.69181    0.18186     0.0487041   0.211065 
H  3.16249   -2.45229   -5.92112   -0.198244    0.430155    0.0749531
H  2.16848   -3.50003   -1.55584   -0.218345   -0.14013     0.22467  
H  1.3976    -2.24743    0.424553   0.0670727   0.158986   -0.151706 
H -0.0651086  1.23171    0.0721133 -0.179477    0.312298   -0.348728 
H  2.13669    0.208454   1.91649    0.0366486  -0.0965159  -0.296576 
H -1.32816    1.62087    1.87719   -0.0826665  -0.0727826  -0.255552 
H -2.21427    3.01283    3.72275    0.139443   -0.00788357 -0.136638 
H  1.63483    3.0081     5.59456   -0.311722    0.0378064  -0.317107 
H  2.48229    1.57699    3.80262    0.416203   -0.147849    0.0431566
H  1.2122     1.28457   -1.91852    0.0696294   0.372961   -0.249546 
H  1.82183    0.0151079 -3.93005   -0.118043    0.0427921   0.579646 
36
Energy=-232.328541278 Properties=species:S:1:pos:R:3:forces:R:3
C  1.73369   -5.64018   0.353482   -0.761646    0.11134    -0.622293 
N  0.720567  -4.76404   0.889686    0.0440215   0.155979    0.703589 
C -0.312395  -5.2557    1.77611     0.690228   -0.542304    0.542787 
C  0.676477  -3.44876   0.573378   -0.191576    1.4287     -0.975656 
C  1.04678   -2.98759  -0.711408   -0.500108    0.262819    0.352081 
C  0.970907  -1.64228  -1.04216     0.292704   -0.285684   -0.145839 
C  0.491404  -0.676486 -0.14275     3.1566     -0.759394    0.32682  
C  0.928785   0.746009 -0.292098   -1.64035     0.268753   -0.474685 
C  1.97722    1.57256  -0.269178    0.383805   -2.09097    -0.693784 
C  1.98694    2.98061  -0.623171   -0.836452    1.46997     0.312336 
C  2.48958    3.61689  -1.77784    -0.281395   -0.677703    0.656787 
C  2.45681    4.98683  -1.89523    -0.289213    0.60993     0.450441 
C  1.91965    5.75456  -0.85219     0.593834   -0.0473435  -0.406606 
N  1.94691    7.19028  -0.933235    0.522723    0.326719   -0.421076 
O  3.02294    7.71364  -1.20982    -1.01427    -0.355043    0.18738  
O  0.896209   7.76981  -0.744371    0.378913    0.0489343   0.107915 
C  1.42373    5.15743   0.2891     -0.746434    0.759865    0.196039 
C  1.3981     3.79646   0.362476    0.567045   -0.638166   -0.286016 
C  0.0651566 -1.15477   1.0889      0.199986    0.315861    0.141715 
C  0.182662  -2.47254   1.45022    -0.436308   -0.519493    0.337565 
H  1.26068   -6.18403  -0.45797     0.249772   -0.375641   -0.611371 
H  1.9762    -6.35726   1.0992      0.438415   -0.623031    0.754967 
H  2.65924   -5.16105  -0.00712097 -0.671523    0.162868    0.314945 
H -1.24485   -5.5475    1.26596     0.251186    0.356553   -0.0218363
H  0.0603383 -6.14515   2.28788     0.00461769 -0.159252   -0.0199768
H -0.491485  -4.51822   2.57281    -0.291692   -0.455444   -0.431408 
H  1.33557   -3.72794  -1.43563     0.195985    0.0900876  -0.193582 
H  1.31269   -1.33382  -2.02963    -0.055191   -0.00461701  0.245977 
H -0.0350846  1.14455  -0.525136   -0.540792    1.56692    -0.351654 
H  2.97703    1.20973  -0.0564905   0.0499873  -0.320123    0.0124003
H  2.87765    3.03951  -2.59227     0.158065   -0.273009   -0.134516 
H  2.79047    5.50606  -2.78545     0.0877642  -0.198202    0.100385 
H  0.972405   5.75972   1.08103     0.2573     -0.112611   -0.300387 
H  1.00087    3.31972   1.23238    -0.181596   -0.165669    0.318365 
H -0.277867  -0.429832  1.79821    -0.138793    0.160119    0.419913 
H -0.107059  -2.78919   2.45678     0.0543915   0.50829    -0.391722 
36
Energy=-233.463623632 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66371     0.872737  1.44366    0.456889  -0.285865  -0.905017 
N  5.99097    -0.32802   1.01222   -0.021823  -0.254888  -0.367605 
C  6.69611    -1.58204   0.854917   0.594631   0.139375   0.898344 
C  4.67455    -0.330358  0.697635  -1.25483    0.43149   -0.76939  
C  4.05838     0.793577  0.0996472 -0.514636  -0.472497  -0.0107066
C  2.7158      0.776648 -0.249923   0.568557   0.490563   0.143754 
C  1.90921    -0.358075 -0.0670489  0.455785   1.48884    0.42056  
C  0.482227   -0.303388 -0.227349   0.256404  -0.653031  -0.727281 
C -0.356141    0.717822 -0.4202     0.591509   0.147557  -0.459084 
C -1.76989     0.578392 -0.682878  -1.08769   -0.182212   0.334979 
C -2.36837    -0.289175 -1.62091    0.274073   0.212326   0.536599 
C -3.73475    -0.323016 -1.77404   -0.430851   0.231759   0.334846 
C -4.53654     0.51769  -0.989032  -0.219655  -0.299405  -0.560332 
N -5.9602      0.528125 -1.19367    0.0677256  0.32352    0.511375 
O -6.66206     0.901318 -0.25753    0.377572  -0.308552  -0.811603 
O -6.35193     0.195857 -2.29442   -0.308498  -0.0648985  0.194994 
C -3.97643     1.37755  -0.0660156 -0.602623   0.0875747  0.75887  
C -2.62699     1.3506    0.12516    0.711474   0.160378  -0.667319 
C  2.54599    -1.47588   0.454894  -0.131538  -0.0888729  0.298811 
C  3.85789    -1.45918   0.854307   0.470281  -0.539968   0.111779 
H  7.68846     0.790831  1.09561    0.264403   0.34504   -0.194461 
H  6.70277     0.876048  2.50554   -0.0717714  0.225227   1.18687  
H  6.2239      1.82077   1.09146    0.125893  -0.666132   0.0741749
H  6.85522    -1.88598  -0.192536  -0.397305   0.150905   0.258222 
H  7.68357    -1.48955   1.31135    0.062379   0.061459  -0.0407025
H  6.18115    -2.36109   1.43679    0.262711   0.0434293 -0.446802 
H  4.68532     1.63834  -0.122466  -0.227101   0.256429  -0.046194 
H  2.27918     1.68481  -0.66423    0.124299  -0.277124   0.0252869
H  0.0943988  -1.29893  -0.25341   -0.65362   -0.502738   0.0841416
H -0.00445157  1.74389  -0.421399   0.0332367 -0.0691049  0.223351 
H -1.76798    -0.955017 -2.20696    0.299269  -0.0733963 -0.162228 
H -4.23108    -1.00862  -2.45007    0.171249   0.126014  -0.024502 
H -4.60965     2.0021    0.568467   0.120174  -0.224696  -0.342094 
H -2.18093     1.99799   0.848849   0.158389   0.237153   0.317789 
H  1.94094    -2.34218   0.627421  -0.0673955 -0.460172   0.0920441
H  4.29655    -2.34658   1.32063   -0.457568   0.264518  -0.271467 
36
Energy=-233.364940009 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00689  -0.0473097  0.863542  -0.300786   -0.2998      -0.0205798
N  6.10702  -0.176623  -0.256279   0.878206   -0.479427    -1.1989   
C  6.66737  -0.31675   -1.58241    0.160863    0.0705021   -0.119193 
C  4.75871  -0.180269  -0.137999  -1.25271     0.585867     0.586357 
C  4.10373   0.596912   0.845601  -0.273256   -0.444528    -0.459198 
C  2.71989   0.614912   0.944108  -0.515234    0.196412     0.185439 
C  1.89733  -0.0997944  0.0585553  0.753633   -0.366474    -0.514413 
C  0.466134 -0.340043  -0.0669291 -0.136124    1.27526      1.39774  
C -0.446976  0.632956  -0.0176647 -0.216924    0.172773    -0.0801966
C -1.86852   0.416932   0.0963641 -0.811303   -0.185764     0.0420508
C -2.53842  -0.758652  -0.303627   0.0846611   0.367016     0.321343 
C -3.90169  -0.87277   -0.161964  -0.338588    0.280564     0.273578 
C -4.6289    0.194587   0.383748  -0.318497   -0.49297     -0.564523 
N -6.06251   0.113271   0.465887   0.129136   -0.574107    -0.329994 
O -6.62987  -0.614979  -0.344043   0.243224    0.558721     0.695463 
O -6.59624   0.756658   1.34719   -0.226093   -0.0492845   -0.243303 
C -3.99852   1.35655    0.780607  -0.422663    0.327446     0.793487 
C -2.63969   1.42936    0.699802   0.683315   -0.109422    -0.730748 
C  2.55276  -0.800474  -0.944867   0.808424   -0.493862     0.134394 
C  3.9201   -0.871202  -1.02404    0.739279   -0.317517    -0.638638 
H  6.63989  -0.684946   1.66147    0.140528   -0.306613     0.235841 
H  6.92169   0.953375   1.21065    0.377004    1.1346       0.549559 
H  8.06688  -0.274559   0.660974  -0.709051   -0.0356058   -0.292582 
H  6.91593  -1.36073   -1.83376    0.250637    0.254734     0.11673  
H  5.95756   0.0300627 -2.33596   -0.112934   -0.00405004   0.122456 
H  7.5381    0.349098  -1.67817   -0.00901287 -0.44556      0.114838 
H  4.71907   1.21393    1.47541   -0.181348   -6.30523e-05  0.320321 
H  2.26757   1.19314    1.74916    0.0396362  -0.0835997   -0.209604 
H  0.136401 -1.35631   -0.0412931  0.0604774  -0.446537    -0.128844 
H -0.160352  1.6782    -0.0601217  0.18235    -0.124197     0.247396 
H -1.99024  -1.59061   -0.696816   0.187594   -0.12273     -0.202191 
H -4.44268  -1.77662   -0.414516   0.141229    0.113626    -0.107181 
H -4.56671   2.16894    1.23972    0.08791    -0.330399    -0.260903 
H -2.13621   2.31588    1.01981    0.180408    0.354633     0.158745 
H  1.94371  -1.374     -1.61303   -0.00227696 -0.204555    -0.412397 
H  4.38973  -1.49009   -1.79462   -0.301715    0.224911     0.217646 
36
Energy=-232.562220995 Properties=species:S:1:pos:R:3:forces:R:3
C  6.09164   3.27675  -0.638131  0.00672795 -0.134941  -0.86362  
N  5.49106   2.09609  -1.20819   0.616192   -0.313605  -0.395277 
C  6.13127   1.38967  -2.29628   0.537571    0.434365  -0.196119 
C  4.30763   1.60667  -0.770106 -1.66237     0.0381829  0.349078 
C  3.28891   2.46274  -0.290707  0.0726515  -0.771745  -0.131441 
C  2.06547   1.96033   0.128604 -0.80423    -0.278085   0.484963 
C  1.75755   0.591784  0.066359  0.680159   -1.09951   -0.333748 
C  0.750559 -0.424425  0.525702 -1.60887     2.65369    0.377089 
C -0.372136 -0.739084 -0.125044 -0.517531   -0.577046  -1.61893  
C -1.56348  -1.44979   0.31704   0.18299    -0.341362   1.40819  
C -2.61556  -1.99291  -0.450355  0.719909    0.333733   0.222911 
C -3.74591  -2.48686   0.157865 -0.0659345  -0.356115   0.699445 
C -3.84977  -2.4452    1.5555   -0.437041    0.0840344 -0.440904 
N -5.05444  -2.90129   2.19545  -0.300599    0.493236   0.186536 
O -5.55498  -2.15883   3.03595   0.437177   -0.796041  -0.552394 
O -5.49774  -3.97175   1.83063  -0.127394    0.214305   0.158727 
C -2.83635  -1.91691   2.3294   -0.0537462  -0.347793   0.853975 
C -1.69275  -1.49541   1.71885  -0.120615    0.263626  -0.491966 
C  2.74117  -0.226272 -0.472778  1.08304     0.259381  -0.126303 
C  3.97426   0.24676  -0.842391  0.844546   -0.205267  -0.483918 
H  7.12415   3.30272  -0.971624  0.100096    0.256132  -0.131038 
H  6.11623   3.16618   0.418411 -0.138763    0.0762788  1.09031  
H  5.59201   4.22592  -0.894432  0.104759   -0.29123   -0.110628 
H  6.14861   0.295849 -2.1617    0.341669    0.596969   0.0843911
H  5.61028   1.58499  -3.23562  -0.239215   -0.0170278 -0.154899 
H  7.14103   1.80426  -2.43481  -0.163072   -0.459189   0.166839 
H  3.48187   3.52013  -0.31709  -0.190763    0.105431   0.26459  
H  1.33271   2.65784   0.533079  0.087586   -0.155163  -0.11883  
H  0.823398 -0.655386  1.56663   0.319674   -0.274581   0.449515 
H -0.483763 -0.541138 -1.18564   0.416271    0.51907   -0.121564 
H -2.53599  -2.05455  -1.51672   0.0784378   0.140941  -0.329738 
H -4.5521   -2.9529   -0.395538  0.134786    0.157094  -0.0484137
H -2.90817  -1.92238   3.41954  -0.12966     0.046965  -0.39676  
H -0.892498 -1.10041   2.30654   0.121938    0.060904   0.286725 
H  2.5355   -1.27656  -0.502874  0.193387   -0.417048  -0.22417  
H  4.73924  -0.448605 -1.20105  -0.519756    0.101408   0.187379 
36
Energy=-233.746670193 Properties=species:S:1:pos:R:3:forces:R:3
C  2.60248    4.19415  -3.75764    0.153516   0.18632     0.474864 
N  3.27265    2.98052  -3.38838   -0.338007  -1.4523      0.641242 
C  4.62966    2.71308  -3.83088   -0.739236   0.799459    1.14824  
C  2.68553    2.06659  -2.53032    0.316704  -0.340516   -0.0677336
C  1.68443    2.46431  -1.62553    0.371203  -1.06931     0.347465 
C  1.17674    1.59218  -0.681347   0.325851  -0.378287   -0.695917 
C  1.54568    0.240207 -0.64555   -0.590511  -0.284863    0.3052   
C  0.980407  -0.77243   0.254261   1.55807   -0.160696   -1.17296  
C -0.0266234 -0.656627  1.10976   -0.733494   1.02433     0.242903 
C -0.476262  -1.61453   2.08607    0.12702    0.00892926 -0.351637 
C -0.282402  -2.9859    1.9158    -0.0103334 -0.0992557   0.143965 
C -0.592879  -3.84176   2.93387   -0.366058   0.317086    0.758654 
C -1.12173   -3.38106   4.14801    0.153144   1.54509    -0.548362 
N -1.43155   -4.31689   5.13705   -0.0142769 -0.67876     0.570434 
O -0.984287  -5.44503   5.03531    0.193799  -0.217896   -0.257062 
O -2.13804   -3.98296   6.06241   -0.366478   0.493333    0.401193 
C -1.37336   -1.99452   4.33008   -0.245276  -0.585074   -0.701617 
C -1.09514   -1.16679   3.25327   -0.255754   0.40936     0.718982 
C  2.52916   -0.166692 -1.54931    0.357512   0.11379    -0.492907 
C  3.10522    0.700243 -2.46386   -0.219577   0.668363    0.614602 
H  2.90042    4.4866   -4.76015    0.0547119  0.065206   -0.059919 
H  2.84853    4.99595  -3.04079    0.0156851  0.0774525  -0.251799 
H  1.52       4.06424  -3.73208    0.0770357 -0.135767   -0.101544 
H  5.17457    2.17918  -3.05898   -0.0395642 -0.292051    0.0235516
H  4.63286    2.19105  -4.74812    0.224527  -0.573855   -1.07996  
H  5.1005     3.67005  -3.89731    0.513954   0.652282   -0.472366 
H  1.38597    3.47057  -1.52548   -0.187556   0.881816   -0.236306 
H  0.481926   1.9804    0.0187159 -0.484031   0.158713    0.495398 
H  1.55748   -1.6958    0.151624  -0.377579   0.0130499   0.300011 
H -0.497075   0.328947  1.12789   -0.0886948 -0.245923    0.266869 
H  0.0529357 -3.39644   0.985547   0.257664   0.0626239  -0.248633 
H -0.474217  -4.89262   2.86766    0.159647  -0.729867   -0.271931 
H -1.85623   -1.58649   5.22231    0.319489  -0.433312   -0.317932 
H -1.3578    -0.110035  3.32193    0.225087  -0.25832     0.068032 
H  2.86636   -1.20399  -1.56342   -0.112915   0.283233    0.102928 
H  3.95444    0.323361 -3.01435   -0.235284   0.175619   -0.295956 
36
Energy=-232.88183542 Properties=species:S:1:pos:R:3:forces:R:3
C -2.00676  -4.57997    -1.86601   0.0332561   -0.0691252  -0.433083 
N -1.88212  -3.17821    -2.1456    0.458204     1.10872     0.220034 
C -2.86106  -2.47715    -2.95739   0.15852     -0.596685    1.46721  
C -0.876815 -2.42392    -1.56536   0.126506     0.445188   -0.0661771
C -0.259961 -2.8383     -0.370872  0.254865     1.16025    -0.521471 
C  0.656916 -2.0378      0.283636  0.281434     0.825243   -0.619714 
C  1.10602  -0.826311   -0.260253 -1.16948      0.618291    0.385047 
C  2.00522   0.236654    0.270157  1.3131      -1.98159    -0.323491 
C  1.8869    1.19135     1.18337  -1.45871      1.65293    -0.842542 
C  2.78695   2.34896     1.39451   0.0815049   -1.81524     0.552572 
C  2.50039   3.35518     2.31789  -0.1012      -0.070163   -0.204728 
C  3.51671   4.1138      2.82479   0.869951     0.0416023  -0.526299 
C  4.84777   3.92178     2.428    -0.628909    -1.21564    -0.927341 
N  5.82657   4.75218     2.97791   1.11492      0.167689    0.243085 
O  6.97989   4.60824     2.6143    0.144199    -0.206131   -0.269934 
O  5.50719   5.58194     3.80036  -0.41061      0.347416    0.337428 
C  5.16113   2.93594     1.45389  -0.618269     0.792275   -0.123985 
C  4.0947    2.22518     0.925109  0.973358    -0.0690288  -0.231028 
C  0.508916 -0.413573   -1.45303  -0.244181    -0.263572   -0.514809 
C -0.4615   -1.16275    -2.09867  -0.246895    -0.624449    0.722491 
H -1.8816   -4.76597    -0.803431 -0.066239    -0.226368    0.0203003
H -1.25042  -5.14181    -2.4401   -0.0724519   -0.00360394  0.255703 
H -2.98408  -4.94906    -2.1789    0.000577017  0.118426    0.0642917
H -3.1028   -1.51867    -2.50942   0.19989      0.313445   -0.0340493
H -2.52306  -2.37323    -3.95178   0.169658     0.19936    -1.21953  
H -3.75572  -3.05668    -2.88247  -0.727561    -0.404513   -0.42021  
H -0.573253 -3.69748     0.15382  -0.188807    -0.79574     0.189881 
H  1.02307  -2.37805     1.21837   0.363195    -0.102261    0.664359 
H  2.96025  -0.00159327 -0.206636  0.206731     0.685568    0.08685  
H  0.871145  1.34109     1.55596   0.24594     -0.0538088   0.352896 
H  1.4951    3.58946     2.60226  -0.341233    -0.244825    0.197378 
H  3.36675   4.89539     3.52437  -0.352393     0.498249    0.507519 
H  6.16676   2.79424     1.0485   -0.403478     0.197477    0.435409 
H  4.28366   1.52297     0.111704  0.0493309    0.124829    0.433403 
H  0.808201  0.525464   -1.92048  -0.0815878   -0.190112    0.266026 
H -0.960689 -0.688179   -2.93044   0.0668748   -0.364109   -0.123491 
36
Energy=-232.767441295 Properties=species:S:1:pos:R:3:forces:R:3
C  5.59445  -0.987567   3.55408   -0.0625752   0.169304     0.150835 
N  5.52778  -0.194202   2.36044   -0.182096    0.222109    -0.532515 
C  6.72772   0.39287    1.78629   -0.918646    0.576134     1.7918   
C  4.35617  -0.104748   1.62861    0.0849404   0.305247    -0.469531 
C  3.36776  -1.10143    1.72183   -0.0308834   0.746073    -1.04206  
C  2.25054  -1.08862    0.908508  -0.109667    0.992175    -0.0724139
C  1.98411  -0.0289793  0.030212  -0.267272    1.2763       1.04079  
C  0.738362  0.265351  -0.709598   1.39611    -1.41338     -1.21766  
C -0.515193  0.453945  -0.319179  -1.01029    -2.01515      1.24644  
C -1.73364   0.0976914 -1.08508    1.15787     1.98669      0.0465198
C -3.00764   0.0453912 -0.518122   0.17776    -0.0886386    0.0716592
C -4.10661   0.190545  -1.31595    0.130144   -0.249963    -0.992717 
C -3.99201   0.373962  -2.70134    1.60422    -0.0325043    0.218347 
N -5.16104   0.498759  -3.45482   -0.838873    0.163731    -0.361192 
O -6.23135   0.287999  -2.91342   -0.116358   -0.0844155    0.327185 
O -5.07749   0.806011  -4.62339    0.357796    0.135517    -0.587145 
C -2.70839   0.383547  -3.31059   -0.366903   -0.730775     0.54456  
C -1.62259   0.178863  -2.47321   -0.0771991   0.0807633   -1.10351  
C  2.95352   0.971965  -0.0588908  0.633599    0.167948     0.188762 
C  4.11578   0.952791   0.695178  -0.0174558  -1.06077      0.0360706
H  5.33647  -2.01976    3.33648    0.00965269 -0.306687     0.213172 
H  4.90652  -0.577564   4.31298    0.0468207  -0.234732    -0.199832 
H  6.59737  -0.954153   3.98108   -0.0435607  -0.000682152 -0.173295 
H  7.47774   0.505221   2.56259    0.225431   -0.27646      0.0378982
H  7.10092  -0.133576   0.951162   0.381921   -0.611529    -0.905886 
H  6.42056   1.38761    1.54538    0.32603     0.782564    -0.603592 
H  3.50218  -1.97279    2.30003    0.231334   -0.52745      0.667217 
H  1.5864   -1.91184    0.977713  -0.617449   -0.461098    -0.0173974
H  1.01244   0.152546  -1.76237   -0.532594    0.163405    -0.10862  
H -0.649262  0.522775   0.762624  -0.22319     0.0689847   -0.148183 
H -3.15343  -0.161361   0.522242   0.140462    0.226559     0.392143 
H -5.10041   0.156105  -0.949945  -0.616251   -0.043176     0.493481 
H -2.56032   0.443672  -4.39234   -0.331677    0.0881795    0.520893 
H -0.628696  0.0904136 -2.91456   -0.393873    0.268446     0.0858076
H  2.80897   1.81773   -0.732437  -0.0549893  -0.293506     0.156277 
H  4.86265   1.69191    0.445905  -0.0922827   0.0107726    0.305688 
36
Energy=-232.874773414 Properties=species:S:1:pos:R:3:forces:R:3
C -0.150933   -0.127565 -5.73213   0.0916357   0.311807  -0.197001 
N -0.737932    0.40228  -4.5349    0.00862355 -0.0135759  0.296567 
C -2.12902     0.822717 -4.54547   1.43414     0.590713   1.16038  
C -0.0417787   0.396262 -3.33841  -0.343192    0.228085   0.352808 
C  1.01329    -0.508383 -3.12051  -0.414969    0.688508   0.941691 
C  1.63576    -0.608936 -1.89077  -0.412452    0.728764   0.448384 
C  1.33036     0.256905 -0.8314   -0.572725   -0.70906    0.1494   
C  1.82812     0.264812  0.565276  1.19284     1.03643   -1.26446  
C  1.83723    -0.655127  1.5208   -2.12254    -0.354692   0.892476 
C  2.08417    -0.435043  2.96537   1.16506    -0.311512  -1.47519  
C  1.89529    -1.43357   3.92167  -0.149542    0.171322  -0.248239 
C  2.56195    -1.3617    5.11152   0.620416    0.918786   0.430405 
C  3.42343    -0.296405  5.40996  -0.451911    0.57616   -1.78731  
N  4.05458    -0.287439  6.65558   0.830392    0.480158   1.18359  
O  4.01296     0.731888  7.32067  -0.149007    0.301556  -0.291667 
O  4.63026    -1.28329   7.0348   -0.0597729  -0.645701  -0.128731 
C  3.597       0.757736  4.47315  -1.00185    -0.292181   0.607204 
C  2.86096     0.673833  3.30129   0.607981    0.694836   0.269099 
C  0.293321    1.16752  -1.04336  -0.137293    0.402185  -0.429902 
C -0.394505    1.24728  -2.24351   0.234127   -0.898501  -0.32786  
H  0.324227   -1.08277  -5.52931   0.0766859  -0.114615  -0.24773  
H  0.589925    0.586596 -6.13012   0.0215196  -0.269452   0.0453603
H -0.9091     -0.26435  -6.50398  -0.00983543 -0.0416003  0.151019 
H -2.16031     1.88796  -4.34035  -0.260013    0.466341  -0.356258 
H -2.62592     0.579822 -5.44432  -0.33796    -0.251132  -0.801836 
H -2.56971     0.358137 -3.68999  -0.829431   -0.504761   0.45027  
H  1.27495    -1.24608  -3.82689   0.239197   -0.367902  -0.732319 
H  2.36917    -1.3654   -1.77485   0.557363   -0.458071   0.23465  
H  2.33902     1.22576   0.673588 -0.238493   -0.0681542  0.573479 
H  1.26405    -1.55592   1.2905    0.367451   -0.108806   0.147647 
H  1.19698    -2.23145   3.77296  -0.0489916  -0.322121  -0.305368 
H  2.45961    -2.08325   5.88072  -0.237932   -0.679166   0.38291  
H  4.19245     1.65091   4.6815   -0.164927   -0.587096   0.0855757
H  2.89843     1.50644   2.59716   0.229054   -0.359467   0.215052 
H  0.00164306  1.8609   -0.253412  0.0989332  -0.298469  -0.115803 
H -1.26961     1.87999  -2.25478   0.167421    0.0603802 -0.308288 
36
Energy=-233.041043841 Properties=species:S:1:pos:R:3:forces:R:3
C  4.83592   3.15977   3.19391  -0.263881   0.0865316 -0.0631757
N  4.87432   2.79003   1.80811  -0.332624  -0.510349  -0.501345 
C  6.01734   3.11456   0.970323 -1.00057    1.35878    1.20514  
C  3.90443   1.96829   1.26011   0.0331651 -0.172161  -0.540877 
C  3.14767   1.10298   2.07102   0.131384  -0.233017  -1.24029  
C  2.26368   0.19133   1.52576  -0.306391   0.413629  -0.924698 
C  1.9887    0.154859  0.15162  -0.66402    1.67602   -0.164816 
C  0.905716 -0.537339 -0.588938  1.31128   -1.87481    0.513034 
C -0.407316 -0.371354 -0.677188  0.0523619  1.47884    0.995431 
C -1.41375  -1.27527  -1.17153   0.270069  -0.281201  -0.589342 
C -1.1665   -2.06287  -2.29661  -0.118195  -0.0912079  0.0745816
C -2.06478  -3.02746  -2.65441  -0.893781  -0.233177   0.469857 
C -3.24609  -3.23922  -1.92935   0.64319    1.28405    1.08734  
N -4.12183  -4.23319  -2.37108  -1.09734   -0.695401   0.0420487
O -5.30754  -4.11545  -2.11943  -0.110696   0.292372   0.24456  
O -3.68188  -5.18285  -2.9806    0.514394  -0.202086  -0.327705 
C -3.5451   -2.41974  -0.807745  0.213836   0.140137  -1.0151   
C -2.63406  -1.41775  -0.510929 -0.401474   0.0998751  0.580421 
C  2.72557   1.02001  -0.659639  0.408589   0.430605   0.0503375
C  3.66706   1.89918  -0.149272  0.334806  -0.557636   0.866168 
H  5.19931   2.34405   3.81186   0.0631482 -0.128575   0.438574 
H  3.80422   3.42292   3.4831    0.316008  -0.210288  -0.0746654
H  5.45201   4.04196   3.37126   0.0458388 -0.0708472 -0.11525  
H  6.75294   3.66461   1.54836   0.208602  -0.245766   0.205378 
H  6.43995   2.27324   0.49342   0.40591   -0.899857  -0.434956 
H  5.61464   3.82343   0.279513  0.190817   0.499917  -1.14978  
H  3.32551   1.00459   3.10559   0.219297   0.234541   0.855922 
H  1.78538  -0.482522  2.18963  -0.502335  -0.483786   0.345593 
H  1.41187  -1.42043  -0.989099 -0.661448  -0.274653  -0.431393 
H -0.782658  0.542464 -0.211285 -0.161861  -0.179205   0.109432 
H -0.315407 -1.89697  -2.92468   0.374134   0.0574241  0.0517817
H -1.93949  -3.65527  -3.49877   0.297616  -0.34575   -0.666832 
H -4.48491  -2.48553  -0.252637  0.448549  -0.213986  -0.376642 
H -2.87128  -0.712074  0.28668   0.138735  -0.308477  -0.0890008
H  2.56477   1.03123  -1.73848  -0.0276706 -0.0929722  0.316899 
H  4.28194   2.41683  -0.87052  -0.0794431  0.252484   0.253373 
36
Energy=-232.325448465 Properties=species:S:1:pos:R:3:forces:R:3
C -0.883166  -3.14854   4.34629  -0.0380502  -0.0302915  -0.350742  
N  0.421016  -2.60449   4.09816   0.730681    0.780107   -0.72187   
C  1.50308   -2.84712   5.0359   -0.399512   -0.209213   -1.43677   
C  0.707864  -1.92321   2.92777   0.454714    0.233769   -0.0613305 
C -0.0560537 -2.13064   1.76483   1.31511     0.57127    -0.166945  
C  0.292312  -1.55161   0.559342  0.602852    0.879346    0.147991  
C  1.35275   -0.640966  0.452437 -0.330278    1.52887     1.46414   
C  1.73093    0.292492 -0.64049   0.164417   -1.87864    -1.65027   
C  1.28321    1.46339  -1.074    -2.01873    -0.469376    1.33553   
C  1.33835    2.14593  -2.3589    1.57863    -0.117539   -0.401609  
C  2.25894    3.18802  -2.47638  -0.264365   -0.0256552  -0.170381  
C  2.58514    3.66243  -3.71488  -0.648269   -0.0351193  -1.23078   
C  2.00418    3.1413   -4.87977  -1.07095    -1.33559     1.56583   
N  2.37813    3.68927  -6.10854   0.289119    0.784482   -1.75462   
O  2.01125    4.81831  -6.38014  -0.085507   -0.0316349   0.505946  
O  3.04641    3.0262   -6.87056   0.107327   -0.51577     0.0508369 
C  1.02882    2.11236  -4.78539   0.364141    1.14125     0.239998  
C  0.686708   1.69704  -3.50769  -0.250532   -0.637941    0.0500263 
C  2.10836   -0.418504  1.60533  -0.0563271  -0.230268    0.68842   
C  1.82426   -1.03554   2.81296  -0.482705   -0.836157   -0.458731  
H -0.806533  -4.00736   5.00651  -0.00914725 -0.115417    0.00183389
H -1.35948   -3.44335   3.39576   0.166945   -0.104498    0.571278  
H -1.52891   -2.40116   4.80859  -0.1302      0.0965673   0.177821  
H  2.43827   -2.50584   4.60374  -0.0461169   0.137057    0.183283  
H  1.31103   -2.39242   5.96875  -0.0811441   0.441102    1.11887   
H  1.59552   -3.90951   5.10418   0.0822031  -0.927493    0.575619  
H -0.830029  -2.84532   1.72183  -0.667531   -0.460441    0.108199  
H -0.281865  -1.81332  -0.292361 -0.382818   -0.00328749 -0.686     
H  2.45098   -0.304619 -1.20719   0.153469    0.6181     -0.676683  
H  0.547264   1.9388   -0.421787 -0.0504481   0.0401793   0.177284  
H  2.67953    3.66801  -1.61669   0.242139   -0.168101    0.326493  
H  3.2721     4.45356  -3.87293   0.546263    0.597941    0.173836  
H  0.485377   1.72235  -5.65043   0.434021    0.26891     0.315617  
H -0.121205   0.973297 -3.38973   0.374236    0.0282584  -0.0452779 
H  2.95311    0.27127   1.58337  -0.260435   -0.189901   -0.106532  
H  2.55269   -0.909437  3.60018  -0.333207    0.175117    0.139693  
36
Energy=-232.629661302 Properties=species:S:1:pos:R:3:forces:R:3
C -3.90885    3.04923  -0.163909   0.187961   0.450901   -0.343918  
N -3.11086    2.23673  -1.03652    1.20477   -0.833184    0.10093   
C -3.39575    2.16298  -2.45856    0.797817   0.860374    1.08235   
C -1.99473    1.56519  -0.567966   0.310678  -0.356454   -0.238368  
C -1.3195     2.00258   0.586063   0.54488   -0.968054   -0.77446   
C -0.136315   1.4176    0.995601   0.171567  -0.925844   -0.542539  
C  0.39499    0.289976  0.354194   0.444302   0.798399   -1.06035   
C  1.66749   -0.459786  0.546295  -0.977284  -0.581019    1.85002   
C  2.94272   -0.217164  0.273686   0.102311   0.431453   -2.30881   
C  4.11681   -1.10833   0.278857  -0.835822   0.226614    1.39119   
C  5.3825    -0.555951  0.479188  -0.224658  -0.095077   -0.239486  
C  6.40345   -1.35144   0.915337   0.144554  -1.36862    -0.0237665 
C  6.22025   -2.72124   1.1523    -2.22738    0.538148   -0.731663  
N  7.31716   -3.47418   1.5764     1.37642   -1.18017     1.1135    
O  7.46978   -3.65754   2.77063   -0.356617   0.208778   -0.0149543 
O  8.08425   -3.91871   0.751237  -0.131932   0.159238   -0.49819   
C  4.95379   -3.3185    0.910841   0.948571   0.533917   -0.529268  
C  3.95985   -2.48747   0.41734   -0.398808  -0.539974    0.21719   
C -0.276388  -0.159565 -0.78456   -0.571637   0.00357671 -0.200016  
C -1.42843    0.447135 -1.25842    0.0474327  0.832358    0.533313  
H -4.90115    2.61859  -0.0679378 -0.314398   0.0427695   0.0240761 
H -3.97863    4.07472  -0.564891  -0.157172  -0.191026    0.0670728 
H -3.45624    3.12347   0.825496  -0.209552  -0.151804   -0.200193  
H -2.47554    2.01215  -3.01379    0.0966277 -0.264479   -0.00278792
H -4.10754    1.41132  -2.66399   -0.850862  -0.796226   -0.4584    
H -3.7333     3.13909  -2.73271   -0.662908   0.609758   -0.426755  
H -1.59745    2.88007   1.10025   -0.384657   0.630029    0.395033  
H  0.358935   1.84798   1.82811    0.468126   0.178926    0.578713  
H  1.34964   -1.32421   1.13612    0.673663  -0.403663   -0.146718  
H  3.11535    0.664416 -0.347625   0.124339   0.255742    0.410999  
H  5.59369    0.467806  0.247507  -0.166012   0.384143    0.163127  
H  7.38766   -0.996233  1.08243    0.620218   0.550002    0.0389955 
H  4.7722    -4.39295   1.00191    0.274253   0.521727    0.0853319 
H  3.00131   -2.92575   0.135283   0.220441   0.151902    0.292599  
H  0.0938179 -1.02631  -1.33371    0.0418272  0.291922    0.165355  
H -1.78465    0.115383 -2.22241   -0.331057  -0.00508143  0.230853  
36
Energy=-232.205120434 Properties=species:S:1:pos:R:3:forces:R:3
C  6.44413  -1.97529    1.98031  -0.0046754  0.404301   -0.345756  
N  5.18674  -1.48855    2.47066  -0.634662   0.804805   -0.250082  
C  4.98905  -1.19071    3.87975   1.00561   -1.66108    -0.703028  
C  4.16296  -1.13683    1.60786  -0.429964   0.180671    0.109219  
C  4.43224  -0.780315   0.273914 -1.2758     0.119838    0.463447  
C  3.43764  -0.310556  -0.562714 -1.16313   -0.205826    0.181547  
C  2.09321  -0.27018   -0.167621 -1.21998    1.14439     2.03709   
C  0.787279  0.186202  -0.758124  1.61651   -1.03478    -2.86629   
C -0.18796   1.05069   -0.511201  0.751792  -0.306482    2.44155   
C -1.48089   1.30717   -1.12735   0.142133  -0.315334   -1.35558   
C -1.55743   2.39814   -1.99405  -0.171823  -0.149666    0.246327  
C -2.63117   2.52121   -2.82908  -1.21177   -0.648558   -0.108249  
C -3.67581   1.58591   -2.82837   1.36244   -0.998137    1.64203   
N -4.74644   1.79096   -3.70114  -1.73906    0.0466618  -0.964578  
O -5.8137    2.15157   -3.23853   0.254634  -0.0748627   0.391057  
O -4.58846   1.59673   -4.88615   0.494655  -0.0209324  -0.221394  
C -3.64586   0.491531  -1.92263  -0.142009   1.31274    -0.0615925 
C -2.5658    0.433292  -1.05537   0.092657  -0.620857    0.19348   
C  1.81474  -0.635376   1.15097   0.716193  -0.456088    0.969028  
C  2.7999   -1.0473     2.03391   0.769782   0.269939   -0.382264  
H  7.16515  -2.01625    2.79134   0.0326961  0.0443158  -0.0378202 
H  6.81766  -1.32047    1.17471   0.205031  -0.167987    0.359522  
H  6.33115  -2.9728     1.55428  -0.0215531 -0.171266    0.00108053
H  5.94067  -1.20575    4.40127   0.20476    0.337898   -0.0413195 
H  4.46396  -0.290076   4.04403  -0.466738   0.903826    0.0866033 
H  4.46018  -2.04902    4.23401  -0.825551  -0.414262    0.976351  
H  5.41521  -0.711665  -0.101171  0.799437  -0.187757   -0.206654  
H  3.72553   0.0134383 -1.53004   0.0691877  0.284637   -0.735435  
H  0.832373 -0.396337  -1.68267  -1.08441    0.330248   -0.542296  
H -0.123892  1.54307    0.461662  0.226249   0.326748    0.0173142 
H -0.822495  3.17671   -1.98625   0.425561  -0.00938056 -0.0568421 
H -2.75233   3.32669   -3.50679   0.187107   0.695108   -0.417878  
H -4.46673  -0.223793  -1.82165   0.350557   0.419025   -0.255535  
H -2.55139  -0.340385  -0.286175  0.108106   0.0536897  -0.370912  
H  0.78893  -0.614626   1.52133   0.332239   0.0937528  -0.150637  
H  2.502    -1.16596    3.06513   0.243784  -0.329342   -0.0415068 
36
Energy=-232.574027046 Properties=species:S:1:pos:R:3:forces:R:3
C  4.21775   2.4716    -4.50571   0.309214   0.399993  -0.0255618 
N  3.74085   2.80685   -3.19468  -0.078518  -0.699146   0.652925  
C  3.8361    4.17581   -2.71772  -0.578886  -1.41521    0.570021  
C  3.08753   1.86651   -2.41673  -0.0662829  0.347905   0.531534  
C  2.45334   0.756799  -3.0044   -0.237704   0.182587   1.36126   
C  1.69539  -0.122417  -2.25451   0.218577  -0.0742612  1.10815   
C  1.60909  -0.0240594 -0.85877  -1.03322    1.68549    1.17586   
C  0.871629 -0.74151    0.235555  1.12262   -2.25532   -2.63874   
C -0.107178 -0.510284   1.10035   0.980426   1.59194    1.5426    
C -0.432919 -1.33102    2.29139  -0.502029  -0.0405468 -1.83376   
C -1.25916  -0.889895   3.32579   0.203087   0.0858115 -0.155293  
C -1.89659  -1.80401    4.11537   0.334092  -0.977747   0.0230113 
C -1.72971  -3.18343    3.92717   0.96391    0.388894  -1.30396   
N -2.40008  -4.05825    4.78464  -0.685315  -0.482923   0.532844  
O -3.2781   -3.61501    5.50277  -0.119494   0.32145    0.0855783 
O -2.08705  -5.22823    4.79381   0.367054  -0.523066  -0.245146  
C -0.857075 -3.65913    2.9117    0.30724    0.616911   0.797302  
C -0.188122 -2.6988     2.16851   0.0624524 -1.06602    0.00981747
C  2.24702   1.067     -0.265285  0.666994   0.908576  -0.323674  
C  2.9592    2.00272   -0.998121 -0.371365  -0.303349  -0.817005  
H  3.91811   1.46139   -4.76843   0.273588   0.142449  -0.0441984 
H  5.31729   2.55893   -4.53169  -0.167571  -0.140534  -0.0318001 
H  3.82484   3.16416   -5.25087  -0.137278   0.0504064 -0.124758  
H  4.02361   4.15434   -1.649     0.473363   0.21439    0.0117854 
H  4.57072   4.72901   -3.23556   0.697787   0.450456  -0.516301  
H  2.85598   4.58821   -2.82345  -0.690007   0.860218  -0.276757  
H  2.40109   0.628733  -4.04964   0.0902582 -0.0699797 -0.805845  
H  1.18206  -0.890752  -2.77387  -0.44065   -0.589858  -0.242254  
H  1.31601  -1.73247    0.106309 -0.374866  -0.437836   0.823193  
H -0.43767   0.529767   1.14594  -0.349284  -0.231917   0.0240281 
H -1.36678   0.150065   3.55657  -0.142898   0.36822   -0.232648  
H -2.53281  -1.53591    4.91918  -0.418073   0.434944   0.514336  
H -0.626752 -4.71854    2.76915  -0.365217   0.468338   0.201201  
H  0.556908 -3.02342    1.4405   -0.461948   0.0183865  0.127521  
H  2.20733   1.20446    0.816105 -0.106843  -0.0549373 -0.344124  
H  3.28851   2.88183   -0.464288  0.25679   -0.174723  -0.13116   
36
Energy=-232.212715916 Properties=species:S:1:pos:R:3:forces:R:3
C  7.01358   1.03599  -0.544907   0.195815    0.544685  -0.011758 
N  5.76867   1.56227  -1.02644   -1.41454    -0.37856   -0.0317723
C  5.72914   2.66634  -1.96892    0.133042   -1.5653     0.0709466
C  4.5669    0.968091 -0.681524  -0.354008    0.243874  -0.128671 
C  4.51599  -0.378436 -0.277418  -1.38259     0.567303  -0.230888 
C  3.31279  -1.01842  -0.0481319 -0.99092     0.486904   0.248277 
C  2.08885  -0.336482 -0.0944591 -1.89875     2.4465    -1.22812  
C  0.623619 -0.610398  0.145101   2.99748    -3.41791    1.0461   
C -0.58561  -0.113517 -0.0791061  1.55922     1.25074    1.19503  
C -1.74593  -0.619628  0.677744  -0.489456   -0.0156552 -1.38898  
C -2.4086   -0.070779  1.77632    0.587865    0.0854566 -0.334707 
C -3.67279  -0.489845  2.07892   -0.392718   -0.968415  -0.452152 
C -4.32255  -1.47602   1.32307    1.48263     0.0395687 -0.933594 
N -5.60702  -1.86437   1.70954   -1.09905    -0.488214  -0.288613 
O -6.21575  -2.643     0.998013   0.135822   -0.179913  -0.262283 
O -6.08103  -1.4155    2.72972    0.034683    0.321078   0.509695 
C -3.65244  -2.08519   0.228159   0.0973598  -0.012077   0.975545 
C -2.3516   -1.67011  -0.0118165 -0.668801   -0.69589   -0.333356 
C  2.13111   1.0044   -0.481562   1.41872     1.10223   -0.38156  
C  3.3163    1.65605  -0.782392   0.424201   -0.652881  -0.205078 
H  6.88392   0.013398 -0.203124   0.212843    0.2098     0.0597738
H  7.38664   1.66627   0.280246  -0.0125792  -0.220307  -0.0298598
H  7.77118   1.05544  -1.32909    0.00741929 -0.0590254 -0.123612 
H  4.88339   2.55233  -2.63937   -0.266645    0.0835971  0.102724 
H  5.71054   3.59372  -1.46544    0.0160745   1.18568    0.381408 
H  6.5945    2.54643  -2.58427    0.815034    0.356538  -0.412579 
H  5.37002  -0.99673  -0.276325   0.686815   -0.392582   0.100518 
H  3.34525  -2.05369   0.177144  -0.111686   -0.784773   0.192136 
H  0.778843 -1.55723   0.670066  -1.43044    -0.320528   0.455052 
H -0.593179  0.852228 -0.589291  -0.772581   -0.265329   0.129543 
H -1.93291   0.63399   2.42699    0.199534    0.418225  -0.0650428
H -4.22844  -0.117599  2.90079   -0.191582    0.421789   0.643966 
H -4.07693  -2.91231  -0.347514  -0.0570429   0.492732   0.373631 
H -1.77344  -2.17658  -0.786192  -0.258842    0.286969   0.0941783
H  1.21071   1.58618  -0.546756   0.452804   -0.214148  -0.0181305
H  3.22662   2.64379  -1.20968    0.334858    0.0878395  0.282228 
36
Energy=-234.008414454 Properties=species:S:1:pos:R:3:forces:R:3
C  6.70591  -1.05476  -0.366618  -0.149786    0.887418   0.68501  
N  5.62191  -1.88489  -0.771602  -0.198484   -0.395995  -0.394516 
C  5.95466  -2.95108  -1.68958   -0.418415   -0.0171122 -0.330955 
C  4.32239  -1.46039  -0.671171   0.749705    0.631802  -0.0201299
C  4.08716  -0.108395 -0.332144  -0.697912   -0.552155   0.112796 
C  2.79434   0.307317 -0.141742  -0.318197    0.62446    0.0422168
C  1.68026  -0.540306 -0.297255   0.514615   -0.0240028 -0.212235 
C  0.313008 -0.16053  -0.0749201  0.4116      0.246474   0.1583   
C -0.10242   1.05337   0.326624  -0.0687195   0.440907   0.202574 
C -1.46529   1.44884   0.592487   0.184982    0.629598   0.191353 
C -2.57845   0.662374  0.260565   0.761941   -0.369106  -0.0204739
C -3.84569   1.06679   0.566012  -0.464301    0.0542837  0.0756492
C -4.05197   2.29897   1.18445    0.604389    0.266584  -0.238372 
N -5.36687   2.76842   1.44639   -0.0477442  -0.243014   0.460794 
O -6.29248   2.02952   1.16828   -0.16003    -0.0232416 -0.166161 
O -5.50083   3.85059   1.98851    0.0459837   0.0855272 -0.127475 
C -2.95422   3.12444   1.48517   -0.634965    0.153454   0.32116  
C -1.67991   2.71518   1.21296   -0.108569   -0.976988  -0.592588 
C  1.96029  -1.8394   -0.745464  -0.6034     -0.108759   0.171911 
C  3.23465  -2.30628  -0.919543   0.22012     0.0567663 -0.159347 
H  7.51398  -1.65261   0.0095186  0.443632   -0.446404   0.0556458
H  6.38194  -0.407701  0.462436   0.176191   -0.318066  -0.0866072
H  7.08919  -0.383361 -1.13811    0.00643513 -0.0554147 -0.330305 
H  5.86677  -3.93345  -1.20838    0.0798285   0.118517  -0.155437 
H  5.28492  -2.89784  -2.56352    0.037163   -0.233144   0.252083 
H  6.95392  -2.81372  -2.09131    0.197026   -0.0460726  0.23523  
H  4.89227   0.598894 -0.206879  -0.194329   -0.0754304 -0.11356  
H  2.64692   1.36193   0.0878686 -0.0789679  -0.280529   0.0501199
H -0.400824 -0.949851 -0.183683  -0.250353   -0.29574   -0.180539 
H  0.640856  1.82847   0.518462  -0.220435   -0.187847  -0.102431 
H -2.39216  -0.293    -0.228332  -0.254109    0.278983   0.134805 
H -4.69278   0.438025  0.343106  -0.0993483   0.0390012 -0.0524656
H -3.18765   4.06434   1.97913    0.223168   -0.0909152 -0.165744 
H -0.824237  3.32779   1.41732    0.0841022   0.186863   0.168179 
H  1.10954  -2.49054  -0.933411   0.229268   -0.0181554  0.0076976
H  3.39683  -3.31363  -1.27553   -0.00208348  0.057453   0.123817 
36
Energy=-233.25391092 Properties=species:S:1:pos:R:3:forces:R:3
C  6.67527    0.882134  -0.951242   1.34248    -0.0633088  -0.0496074
N  6.05384    0.115643   0.076977   0.0628506  -0.124254    0.581097 
C  6.89882   -0.732233   0.887709  -0.399228   -0.342876    0.0692832
C  4.70479   -0.122356   0.0274846  0.189877    0.202981   -0.774462 
C  4.01194    0.212617  -1.15823   -0.262285   -0.163802    0.902462 
C  2.64925    0.0623333 -1.18935   -0.949009    0.00869714 -0.225726 
C  1.90327   -0.440209  -0.105472   1.57562     0.661091    0.103911 
C  0.467241  -0.499283  -0.0121352 -1.44684     0.492699   -0.35578  
C -0.417448   0.507001  -0.12204    1.47439     0.491638   -0.817304 
C -1.86832    0.511846  -0.146771  -1.115      -1.02925     1.41792  
C -2.69955    0.589147  -1.27413    1.54335     0.0301341   0.0909525
C -4.05207    0.441528  -1.16623   -0.79812     0.109221    0.206938 
C -4.63241    0.248225   0.0864242  0.886564    0.231178    0.389147 
N -6.0421     0.157522   0.236869  -0.546764   -0.47798    -0.357839 
O -6.72441    0.73515   -0.588273   0.0365747   0.0760451   0.0185525
O -6.49673   -0.533595   1.13051    0.283444    0.276836    0.0606531
C -3.8231     0.213053   1.23562   -1.00244    -0.283767   -0.0151779
C -2.46578    0.327542   1.13531    0.201065    0.237249   -1.2386   
C  2.64937   -0.864731   1.00361   -0.771755   -0.165552    0.0290099
C  4.00573   -0.706675   1.09063    0.384045   -0.0652031  -0.261226 
H  6.37839    0.521958  -1.91768    0.00713318 -0.08139    -0.728135 
H  7.76108    0.719927  -0.875849  -0.206693    0.150142   -0.0501988
H  6.53109    1.96416   -0.915079  -0.397255   -0.0500247   0.287668 
H  7.01803   -0.325046   1.89979    0.0849526  -0.137696   -0.115609 
H  6.45739   -1.74115    0.936578   0.0334082   0.264845    0.220927 
H  7.86792   -0.870885   0.418238   0.166461    0.216667    0.0554116
H  4.52042    0.593359  -2.03036   -0.209462   -0.0495877   0.164998 
H  2.1508     0.300111  -2.12832   -0.144495    0.035019    0.296254 
H  0.113138  -1.49074    0.177681  -0.467735   -0.49984     0.0655456
H -0.0455893  1.52695   -0.229131   0.33361    -0.113734   -0.23531  
H -2.22334    0.747641  -2.24086   -0.211117   -0.110779    0.189758 
H -4.67962    0.462601  -2.04276   -0.0803287   0.0469839  -0.0228543
H -4.34103    0.0453627  2.17665    0.242574    0.109421   -0.0530656
H -1.82395    0.318836   1.99391    0.0311016  -0.109759    0.208693 
H  2.09803   -1.31511    1.82597    0.186998    0.0956564  -0.0318798
H  4.53557   -1.05909    1.96405   -0.0579621   0.1323     -0.0264025
36
Energy=-233.291128127 Properties=species:S:1:pos:R:3:forces:R:3
C  4.9278     1.91446   -3.85009    0.455251   0.634908   -0.998348 
N  4.08773    2.6213    -2.94165   -0.656059   0.314417    0.160339 
C  4.29981    4.04474   -2.80375   -0.14745   -0.0489447   0.450399 
C  3.42576    1.9344    -1.95726    0.591546  -0.481608   -0.149267 
C  3.76484    0.578254  -1.7474    -0.63924    0.638753    0.196373 
C  3.04975   -0.144414  -0.827148  -0.473944  -0.731435    0.741631 
C  2.00908    0.40573   -0.0537423  0.464431   1.0161     -1.72488  
C  1.09045   -0.285816   0.819215  -0.535253  -1.29643     0.564024 
C -0.0447046 -0.948177   0.536259   1.02089    0.369118   -0.853436 
C -0.878331  -1.70695    1.44081   -1.14624    0.201481    0.624866 
C -0.389126  -2.63535    2.37172    0.684362   0.899908   -0.741199 
C -1.22147   -3.24729    3.26362   -0.694147  -0.490867    0.412386 
C -2.58956   -2.98137    3.23292    0.29808    0.636613   -0.893212 
N -3.4917    -3.645      4.10703   -0.089265  -0.432155    0.957717 
O -3.42885   -4.85953    4.13911    0.0399566  0.0721331  -0.0888656
O -4.22491   -2.98369    4.81978    0.0865708  0.0566367  -0.519718 
C -3.10856   -2.08889    2.27846   -0.474095  -0.32131     0.890785 
C -2.28031   -1.44685    1.40252    1.29448   -0.521356   -0.0316741
C  1.78925    1.78117   -0.217423  -0.433184  -0.352344    0.4657   
C  2.45714    2.53481   -1.14383    0.475904   0.0583746  -0.18241  
H  5.84811    1.6486    -3.36615    0.817594  -0.407579    0.243035 
H  5.19099    2.59917   -4.67038   -0.109879  -0.106018    0.107394 
H  4.50618    1.0261    -4.32541   -0.361135   0.147789    0.344485 
H  3.59428    4.6136    -3.42259    0.160204   0.0153503   0.0935057
H  4.18242    4.32434   -1.74394   -0.129215   0.00794793 -0.378748 
H  5.32256    4.30986   -3.05371    0.116314  -0.0023936  -0.300091 
H  4.55744    0.0945964 -2.29695   -0.120277   0.106999    0.115452 
H  3.35745   -1.17722   -0.66809   -0.319036   0.0925264   0.0187698
H  1.41862   -0.21742    1.83511   -0.0578756 -0.228823    0.794416 
H -0.418525  -0.940368  -0.488555   0.174712   0.0776703   0.0904288
H  0.682302  -2.83159    2.37165   -0.294357   0.0214378   0.101111 
H -0.831292  -3.92949    4.00181   -0.0112883 -0.107939    0.0146394
H -4.18142   -1.91846    2.32117    0.195885   0.0807591  -0.225405 
H -2.64753   -0.772244   0.654668  -0.180875   0.171949   -0.0465359
H  1.03326    2.23885    0.416687   0.0928347  0.0278736  -0.189157 
H  2.25702    3.5937    -1.22434   -0.0962064 -0.119544   -0.064508 
36
Energy=-233.045045939 Properties=species:S:1:pos:R:3:forces:R:3
C -2.38257   4.482     0.26719    -0.939314    0.236003    0.684781  
N -1.02761   4.29492   0.66542     0.577598   -0.03467    -0.408263  
C -0.28967   5.4837    1.03148    -0.0733735  -0.235047    0.870697  
C -0.347591  3.17308   0.267795   -0.559802    0.00612567 -0.63963   
C -0.958033  2.32653  -0.685553    0.975756   -0.214753    0.592986  
C -0.328898  1.1565   -1.02568     0.482708   -1.00425    -0.538315  
C  0.915907  0.766816 -0.49424    -0.699524    1.41774     1.45269   
C  1.61624  -0.491471 -0.627581    0.119644   -1.57726    -0.496978  
C  1.75096  -1.53083   0.214406   -1.23507     1.39012     0.0770289 
C  2.38054  -2.81603  -0.00396794  1.66128    -0.50489    -0.15194   
C  1.88431  -3.83447  -0.831235   -0.497417    1.34899     0.191371  
C  2.61097  -4.96375  -1.07504     0.485543   -0.605504   -0.0856442 
C  3.85306  -5.13599  -0.466076   -0.465015    0.623865    0.484591  
N  4.58567  -6.33785  -0.658136    0.67455    -0.133019   -0.325685  
O  4.44117  -6.92909  -1.71152    -0.246645   -0.0377772   0.101481  
O  5.36726  -6.67953   0.210936   -0.205883    0.102785   -0.00237421
C  4.35015  -4.14886   0.403038    0.473377   -0.845052   -0.220253  
C  3.64562  -3.00072   0.628599   -1.22483    -0.122519   -0.517615  
C  1.5322    1.69427   0.35838     0.218157   -0.590366    0.0196547 
C  0.929362  2.85901   0.748564   -0.295884    0.442341   -0.195949  
H -2.48131   5.42622  -0.233369   -0.190509    0.55511    -0.508973  
H -3.01255   4.53687   1.1678     -0.0294757   0.0225778   0.0325157 
H -2.82086   3.70059  -0.357466    0.241111    0.356793    0.292747  
H -0.76192   6.40005   0.655153    0.101655   -0.317333    0.0833744 
H -0.231703  5.51373   2.13189    -0.136484    0.378874   -0.0896806 
H  0.741259  5.42331   0.696345    0.0204821   0.0836696  -0.364832  
H -1.90602   2.56714  -1.14114     0.375983   -0.269828   -0.0916057 
H -0.81127   0.543127 -1.78578     0.157695   -0.141008    0.246523  
H  2.09864  -0.523451 -1.58188     0.318591   -0.588386   -0.682475  
H  1.32913  -1.45512   1.21759    -0.11159     0.168577   -0.103989  
H  0.908589 -3.67984  -1.29007     0.275858   -0.109589    0.0546441 
H  2.23937  -5.72361  -1.74371    -0.00817758 -0.112953    0.0159454 
H  5.33029  -4.34283   0.831526   -0.212069    0.169331    0.0837218 
H  3.9915   -2.2368    1.29644     0.221642    0.134588    0.0511357 
H  2.52288   1.44107   0.729214   -0.179399    0.126448    0.0491668 
H  1.45088   3.54488   1.40079    -0.0711677  -0.119731    0.0391435 
36
Energy=-233.604782225 Properties=species:S:1:pos:R:3:forces:R:3
C  0.600956  5.62634  -0.255948  -0.994805   0.551055   -0.669777 
N  1.44242   4.79026  -1.04542    0.971521  -0.119652   -0.29255  
C  2.04146   5.37514  -2.22486    0.23107    0.756954    0.506686 
C  1.35375   3.42472  -0.964815  -0.76454    0.414604    0.332679 
C  0.259823  2.86806  -0.263661   0.757986  -0.476639   -0.254764 
C  0.206398  1.50765  -0.0996957 -0.291438  -0.697575    0.371424 
C  1.17453   0.62861  -0.622984  -0.039367   1.08014     0.188154 
C  1.23368  -0.789445 -0.388192  -0.371102  -0.210136    0.211026 
C  1.02401  -1.43176   0.774058  -0.16762    0.342499    0.157455 
C  1.05837  -2.85983   0.983699  -0.0102938 -0.22132     0.713104 
C  1.08396  -3.79527  -0.0613585  0.130928   1.02143    -0.133527 
C  1.15443  -5.13473   0.190861  -0.113873  -0.63631     0.195609 
C  1.16307  -5.59469   1.50679   -0.0777186  0.944936   -0.188812 
N  1.19483  -6.99124   1.76753   -0.286136  -0.646893    0.662581 
O  2.07616  -7.41629   2.49048    0.0165423  0.172635   -0.0917392
O  0.288059 -7.67492   1.3279     0.255923   0.211708   -0.298873 
C  1.09199  -4.67747   2.57005    0.374977  -1.058       0.0878937
C  1.05363  -3.33361   2.32913   -0.131549   0.246226   -1.295    
C  2.17553   1.22065  -1.40685    0.0864661 -0.69049    -0.0974596
C  2.28533   2.57442  -1.57271   -0.250081   0.207769   -0.0982934
H  0.230552  5.1079    0.607701   0.192749  -0.042381    0.475312 
H -0.276967  5.88627  -0.866407  -0.257259   0.215251    0.108638 
H  1.03796   6.57627   0.0595545  0.463329  -0.239565   -0.133268 
H  1.44746   5.21135  -3.13297    0.0617231  0.00881519  0.142011 
H  2.16311   6.45563  -2.04346   -0.228265  -0.290358   -0.193048 
H  3.05016   4.99626  -2.35814    0.0435017 -0.137679   -0.175739 
H -0.52337   3.48074   0.155128   0.0440809 -0.219042   -0.178286 
H -0.665506  1.10981   0.41815    0.289681  -0.139703   -0.0250076
H  1.49347  -1.35299  -1.25959    0.232545  -0.329903   -0.341473 
H  0.844808 -0.845063  1.67612   -0.0413842 -0.0544384  -0.262533 
H  1.06937  -3.41181  -1.08078    0.0116081 -0.293393    0.256084 
H  1.21387  -5.84473  -0.618426  -0.0637251 -0.0722857  -0.0409617
H  1.11698  -5.10528   3.56917   -0.0806954  0.283451   -0.0812905
H  0.984821 -2.61076   3.11778    0.0510715  0.0227589   0.250262 
H  2.89648   0.55293  -1.87318   -0.0161992  0.214721    0.0547228
H  3.07037   2.98042  -2.19453   -0.0296506 -0.119189    0.138759 
36
Energy=-233.126322074 Properties=species:S:1:pos:R:3:forces:R:3
C  4.93786  -4.15693   -0.737315  -0.410351  -0.186514   0.827496  
N  4.32615  -3.2796    -1.67772   -0.145091   0.579952  -0.781345  
C  4.87239  -3.27138   -3.01666    0.559703  -0.399332   0.0933619 
C  3.60073  -2.19265   -1.26377    0.530725  -0.181828   0.779175  
C  3.62661  -1.85771    0.10929   -0.482288   0.181898  -0.739993  
C  2.83625  -0.827716   0.550761  -0.548788   0.680248   0.546676  
C  2.01843  -0.0619166 -0.302782   0.613019  -1.6596    -0.279734  
C  1.0486    0.932128   0.0847552 -0.823796   0.769577   0.86659   
C -0.124713  0.772485   0.721309  -0.922398  -1.90798    0.235743  
C -1.17571   1.68571    1.15194    1.49234    2.10332   -0.744543  
C -2.47282   1.44588    1.62926    1.28888   -1.22005   -0.382016  
C -3.28013   2.47176    2.02748   -0.397019   0.809383   0.0650839 
C -2.83228   3.78802    1.92662    0.928175  -0.574312  -0.430302  
N -3.66599   4.88315    2.27889   -0.903779   0.351991   0.627222  
O -4.699     5.00714    1.64835    0.127268  -0.0580767 -0.0358754 
O -3.35455   5.59216    3.21869    0.292818  -0.184137  -0.428339  
C -1.55285   4.05499    1.40828   -0.523792   0.735374   0.569679  
C -0.72491   3.03413    1.03703   -1.05899   -0.531914   0.279852  
C  2.11624  -0.359593  -1.66981   -0.445976   0.639647   0.158562  
C  2.86768  -1.39644   -2.15207    0.372116  -0.176194   0.137768  
H  5.2265   -5.07104   -1.21997    0.203512  -0.384178  -0.373786  
H  4.20776  -4.4293     0.0396962  0.0340453  0.0229905 -0.207412  
H  5.80019  -3.74682   -0.207144   0.280084   0.196998  -0.144136  
H  4.70337  -2.31837   -3.5339     0.17976   -0.419199   0.260259  
H  5.95257  -3.48428   -2.96153   -0.123659   0.326233  -0.0551949 
H  4.45189  -4.09292   -3.58853   -0.289745  -0.0835454 -0.329501  
H  4.23737  -2.39484    0.818239  -0.0602523  0.119074  -0.14593   
H  2.90382  -0.576098   1.60849   -0.281521   0.0369203 -0.182243  
H  1.35831   1.9139    -0.206126   0.0533041  0.608616  -0.243752  
H -0.474263 -0.237994   0.937631   0.558504  -0.311057  -0.0640689 
H -2.80252   0.409642   1.6923    -0.0295598  0.271198   0.0580488 
H -4.26085   2.27573    2.43039   -0.0790726 -0.0113215 -0.0387325 
H -1.26421   5.10247    1.37122    0.127484  -0.213716  -0.141137  
H  0.249844  3.20635    0.625417   0.0104377  0.278272   0.11819   
H  1.54148   0.262257  -2.35248    0.0823367 -0.195544   0.00516134
H  2.91664  -1.57875   -3.21609   -0.208432  -0.0131881  0.119174  
36
Energy=-233.078792082 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92211   0.927713  0.330397   0.15753   -0.81782   -0.671828  
N  5.73573   1.71254   0.400436  -0.140171   0.613395   0.297539  
C  5.89451   3.06317   0.891116  -0.520557   0.0660918  0.322039  
C  4.50088   1.1187    0.439749   0.644534  -0.563749   0.250876  
C  4.44103  -0.285271  0.592855  -0.632342   0.624919  -0.304702  
C  3.21679  -0.90122   0.5449    -1.00856   -0.842115   0.24242   
C  2.00614  -0.200387  0.38067    0.251296   1.71067   -0.729286  
C  0.644384 -0.653204  0.171051  -0.402034  -1.29029    0.650288  
C -0.381624 -0.18432  -0.56026    0.561436   1.59151   -1.23675   
C -1.75003  -0.631692 -0.774404  -0.0689362 -1.41587    2.03126   
C -2.54077  -0.591961 -1.93242    1.63559    0.633101   0.203509  
C -3.77492  -1.17378  -1.96561   -0.731612  -0.255475   0.271757  
C -4.28474  -1.78797  -0.822742   1.079      0.595448  -0.00428564
N -5.58893  -2.35155  -0.846755  -0.995745  -0.485      0.589496  
O -5.68965  -3.56362  -0.818208   0.19223    0.230321  -0.10669   
O -6.53833  -1.58994  -0.807961   0.37631   -0.0439389 -0.286838  
C -3.52875  -1.79988   0.362676  -1.04468   -0.679637  -0.182883  
C -2.2795   -1.24884   0.39754   -0.182361   0.341026  -1.13141   
C  2.11045   1.19785   0.348874  -0.137254   0.197533  -0.279272  
C  3.31142   1.85338   0.363409   0.342286   0.0938415  0.245773  
H  7.78014   1.56869   0.261163   0.360045   0.330666   0.0382383 
H  6.90777   0.322221 -0.588379  -0.0365246  0.0506543  0.0526941 
H  7.07005   0.222578  1.15124   -0.0154653  0.130875   0.335519  
H  5.79045   3.79606   0.0809471  0.056304  -0.032924   0.183976  
H  5.1403    3.25442   1.67197    0.0585638  0.138475  -0.317769  
H  6.85208   3.18168   1.3889     0.198069   0.023517  -0.18721   
H  5.32749  -0.884274  0.732648  -0.177658   0.103527  -0.0480943 
H  3.20396  -1.97976   0.69739   -0.192335   0.117353  -0.202129  
H  0.494285 -1.50596   0.799289  -0.508608  -0.988397  -0.0363878 
H -0.245664  0.735319 -1.13107    0.586336  -0.076763  -0.203703  
H -2.12352  -0.100456 -2.81037   -0.173426  -0.184774   0.125534  
H -4.35939  -1.17325  -2.87169   -0.0399655  0.0590587 -0.0437478 
H -3.98204  -2.30777   1.2103     0.222997   0.195913   0.0214398 
H -1.68518  -1.2298    1.28953   -0.0501713 -0.123905   0.17417   
H  1.18169   1.76057   0.286915   0.309893   0.0264424  0.0184304 
H  3.33732   2.93357   0.346011   0.0259887 -0.0736873 -0.0819723 
36
Energy=-233.221759689 Properties=species:S:1:pos:R:3:forces:R:3
C  6.36187   0.57894    2.60182    0.232497   1.21145      0.397382 
N  5.86091   0.447671   1.27445    0.548181  -0.731672    -0.702792 
C  6.81063   0.703007   0.214421  -0.328636  -0.555393    -0.480978 
C  4.5154    0.496213   1.01696    0.311009   0.390607     0.733431 
C  3.65214   0.909028   2.0574    -0.18995   -0.442998    -0.814775 
C  2.29835   0.877328   1.84125   -1.33524    0.2852       0.0142413
C  1.72101   0.481613   0.618999   1.14073   -0.880542    -1.23842  
C  0.346333  0.257615   0.212561  -0.783484   0.680135     0.985986 
C -0.22638  -0.508505  -0.732119   1.37371   -0.265824     0.403966 
C -1.6319   -0.665649  -1.03446   -0.89447    0.665677    -0.737009 
C -2.60539  -1.07538   -0.11126    1.32136    0.31642      0.206692 
C -3.92951  -1.09295   -0.441642  -0.851043   0.130597    -0.312288 
C -4.32959  -0.736016  -1.72843    0.976051   0.235698     0.0604875
N -5.69726  -0.777373  -2.11209   -0.780758  -0.4885       0.190017 
O -5.96303  -1.4183    -3.11141    0.115021   0.268644    -0.18475  
O -6.53395  -0.258234  -1.39558    0.403969   0.00159455  -0.0279691
C -3.36696  -0.365833  -2.68404   -0.986964  -0.0841632   -0.12623  
C -2.04252  -0.313946  -2.35444    0.255356  -0.62857      1.1861   
C  2.62237   0.192259  -0.41578    0.132313  -0.297068    -0.166996 
C  3.97899   0.181769  -0.237541   0.186867   0.262426     0.0840199
H  5.69751   0.13698    3.31957   -0.205051  -0.486641     0.236745 
H  6.40947   1.65272    2.83783    0.168141   0.151276     0.313892 
H  7.37008   0.191765   2.76459   -0.156483  -0.244188    -0.464697 
H  7.80928   0.326419   0.469769  -0.370251   0.0953235   -0.0373117
H  6.44449   0.210445  -0.70126    0.511236  -0.0137992    0.346163 
H  6.85542   1.75938   -0.0322648  0.219537   0.412285     0.143401 
H  4.02551   1.23428    3.01602   -0.1061    -0.000485719 -0.189962 
H  1.66359   1.23133    2.65268   -0.0961997 -0.226024    -0.16361  
H -0.262452  0.921046   0.790188  -1.03445    0.0351783    0.380756 
H  0.410591 -1.11776   -1.37487   -0.0134982  0.0751841    0.0860354
H -2.26751  -1.35607    0.88549   -0.183206   0.0711201   -0.239906 
H -4.67469  -1.3711     0.286314  -0.0761465 -0.0655842    0.0110138
H -3.75104  -0.086913  -3.66209    0.292601  -0.0781825    0.0776446
H -1.28419  -0.0494261 -3.06451    0.0427054  0.184678    -0.192812 
H  2.19702  -0.053479  -1.38623    0.334048   0.0745822    0.174257 
H  4.63137  -0.0393345 -1.07018   -0.173403  -0.0584436    0.0482851
36
Energy=-233.234709533 Properties=species:S:1:pos:R:3:forces:R:3
C  3.05927    -5.26439   0.6462    -1.03265      0.0354281   0.630806   
N  3.71239    -4.10994   0.127602   0.605813    -0.182906   -0.0587916  
C  5.14058    -4.24808  -0.0523836  0.0511794    0.372247   -0.827261   
C  3.15288    -2.86266   0.229058  -0.338632    -0.513528    0.681926   
C  1.99962    -2.71284   1.0326     0.438387     0.703251   -0.640883   
C  1.3789     -1.49071   1.0721    -0.61955      0.72057     0.109274   
C  1.85103    -0.362371  0.373705   0.337986    -1.66612    -0.210736   
C  1.18643     0.909805  0.247743  -0.833267     0.666921    8.97397e-05
C -0.00883762  1.18181  -0.304258   0.789187    -0.804718   -0.351488   
C -0.625142    2.48249  -0.443291  -0.979009     0.498624    0.549183   
C  0.0705685   3.68298  -0.64984    0.433128    -1.30464     0.0757404  
C -0.587919    4.87526  -0.736987  -0.657845     0.764356   -0.0974862  
C -1.97258     4.91753  -0.581337   0.321512    -1.34397     0.0422346  
N -2.68589     6.14576  -0.621193  -0.0515748    1.38292    -0.114263   
O -2.86912     6.70133   0.4455    -0.113253    -0.269566   -0.104947   
O -3.00645     6.61796  -1.69692    0.109457    -0.478611    0.294326   
C -2.68562     3.73252  -0.327964  -0.368576     1.03816    -0.256656   
C -2.0403      2.53012  -0.270858   1.38476      0.0893911  -0.241257   
C  3.06048    -0.533772 -0.315362  -0.295745     0.763008    0.00980861 
C  3.69833    -1.74085  -0.406873   0.113652    -0.377685    0.29819    
H  3.02071    -6.0423   -0.0921952  0.188419    -0.503757   -0.482728   
H  2.01648    -5.01271   0.891619   0.380438    -0.416308   -0.288291   
H  3.49411    -5.66621   1.56399    0.290273     0.0646097   0.0694364  
H  5.44971    -5.30102  -0.0617833 -0.229526     0.402913   -0.0141522  
H  5.40954    -3.76743  -1.00726    0.102175    -0.453077    0.0671235  
H  5.69083    -3.69814   0.704963   0.156271    -0.0597607   0.421931   
H  1.58853    -3.53163   1.60247    0.0442493    0.379468    0.0618434  
H  0.511537   -1.4019    1.72514    0.0430038    0.178194   -0.277535   
H  1.76875     1.70802   0.657842   0.172594     0.647591    0.149784   
H -0.557573    0.377909 -0.796882   0.000656896  0.00853929  0.422952   
H  1.15253     3.62506  -0.761542  -0.301813     0.138848   -0.00418018 
H -0.0494885   5.78808  -0.93559    0.0393016    0.0756196   0.0275534  
H -3.76331     3.83786  -0.23109    0.174099    -0.274091    0.110709   
H -2.55418     1.61201  -0.0653428 -0.218636    -0.110387   -0.0278223  
H  3.47569     0.342243 -0.8086     0.0132772   -0.213562   -0.0126205  
H  4.63348    -1.81824  -0.942872  -0.149745     0.042031   -0.0118108  
36
Energy=-233.168169309 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85545   -0.264242  -0.34929    1.03161    0.636441   -0.0958639 
N  5.97314   -0.263408   0.769441  -0.424348  -0.0206804   0.113189  
C  6.54751   -0.602278   2.05271   -0.138725   0.7638      0.281374  
C  4.62408   -0.402051   0.569828   0.302528  -0.358644   -0.630701  
C  4.17335   -0.739504  -0.726757  -0.477771   0.262946    0.842096  
C  2.82332   -0.794372  -0.960981  -1.05161   -0.134161   -0.354182  
C  1.85682   -0.560567   0.0365375  1.85935    0.814502    0.224894  
C  0.426632  -0.430334  -0.116695  -1.52352    0.0988503  -0.833145  
C -0.327705   0.645498  -0.40116    1.11866    1.4077      0.876172  
C -1.76647    0.844155  -0.507063  -0.572855  -2.2705     -0.59532   
C -2.59949    1.82667    0.0484563  1.65251    0.0570755  -0.0620839 
C -3.94577    1.82079   -0.175651  -0.592749  -0.0442449  -0.173595  
C -4.51921    0.803516  -0.936984   0.729063  -0.433852    0.168825  
N -5.92613    0.740439  -1.12289   -0.27842    0.331674   -0.455663  
O -6.59855    1.61932   -0.617418  -0.0548029 -0.0555607   0.140209  
O -6.38157   -0.145295  -1.82359    0.0978415 -0.0268486   0.187251  
C -3.70964   -0.217247  -1.46568   -0.868976   0.0819774  -0.338418  
C -2.35737   -0.203121  -1.27435   -0.231953   0.853196    0.695251  
C  2.35509   -0.343329   1.3294    -0.769559   0.0732144  -0.101344  
C  3.69237   -0.250537   1.60392    0.490668  -0.272821   -0.105121  
H  7.3564    -1.21135   -0.411738   0.386263  -0.759168   -0.327424  
H  7.63555    0.492637  -0.177387  -0.0354872 -0.00479296  0.0246434 
H  6.41846   -0.0280498 -1.32198   -0.0830061  0.0663669   0.486653  
H  7.61596   -0.840797   1.97618   -0.412044   0.111422   -0.0599441 
H  6.40061    0.260076   2.72347    0.397687  -0.0891219  -0.00133627
H  6.00923   -1.41982    2.52247    0.0291776 -0.394282   -0.0923231 
H  4.85753   -0.941358  -1.53626   -0.278577  -0.105961    0.1565    
H  2.51069   -1.08759   -1.96245   -0.169254   0.221333    0.176747  
H -0.0472098 -1.37629    0.0415943 -0.690429  -0.499586    0.0917022 
H  0.152952   1.62194   -0.475816   0.483225  -0.15352     0.00626079
H -2.12897    2.60702    0.645212  -0.215984  -0.136509   -0.114104  
H -4.5733     2.60215    0.222157  -0.0744462 -0.0192325   0.0663252 
H -4.22152   -0.969823  -2.06025    0.223287  -0.00416904  0.147346  
H -1.716     -0.974396  -1.65252   -0.0163498 -0.1226     -0.193119  
H  1.62433   -0.224132   2.12618    0.198026   0.0577895  -0.0492087 
H  4.02538   -0.0907703  2.61948   -0.0390331  0.0679641  -0.102544  
36
Energy=-233.993564298 Properties=species:S:1:pos:R:3:forces:R:3
C -4.50428    0.0487653   0.268217   -0.333517    0.656646   0.220724 
N -3.57384   -1.01831     0.416308    0.511438   -0.141417   0.029563 
C -4.1172    -2.26723     0.00485082 -0.496134   -1.10488   -0.0207571
C -2.21445   -0.84499     0.344039    0.372891    0.501819   0.386052 
C -1.64306    0.399924   -0.0028207  -0.742811   -0.086317   0.0220389
C -0.289634   0.578429   -0.0357909   0.117406   -0.090068  -0.0358555
C  0.604235  -0.452731    0.273085   -0.339269   -0.284232   0.0332804
C  2.02838   -0.307206    0.262007    0.432367    0.143031  -0.11884  
C  2.72144    0.819088   -0.0290335  -0.621185   -0.153672  -0.138924 
C  4.15145    0.969412   -0.10721    -0.416901    0.172245  -0.271694 
C  5.05302   -0.00868923  0.334642    0.202943    0.588206  -0.351491 
C  6.40443    0.220682    0.19786     0.0409022  -0.315308   0.562657 
C  6.8606     1.41501    -0.331276    0.740494    0.117098  -0.34001  
N  8.28185    1.65278    -0.46371    -0.341439   -0.757273   0.314153 
O  9.03665    0.801405   -0.015341   -0.180765    0.369448  -0.149348 
O  8.63206    2.66528    -1.02498     0.202947    0.248836  -0.074307 
C  5.98306    2.37811    -0.801581    0.0182776   0.605747  -0.125947 
C  4.63842    2.15693    -0.695582   -0.339343   -0.126299   0.440018 
C  0.0403071 -1.69636     0.619341   -0.00073007  0.548463   0.0944624
C -1.32183   -1.87029     0.720751    0.119815    0.117054  -0.552726 
H -5.39261   -0.141098    0.8944      0.182895   -0.132432  -0.407657 
H -4.78151    0.215302   -0.778542   -0.26085    -0.11831   -0.0354098
H -4.09472    0.982025    0.622731    0.215538    0.25189    0.263487 
H -3.42776   -2.84125    -0.612432    0.206893   -0.0102925  0.0382673
H -4.43167   -2.91323     0.842353    0.128224    0.228959  -0.0355557
H -5.00028   -2.08952    -0.606556   -0.150697   -0.020668  -0.0616054
H -2.30636    1.23129    -0.261761    0.429917   -0.347759   0.0198438
H  0.0874932  1.52731    -0.353341    0.119528    0.352163  -0.0151822
H  2.56332   -1.21702     0.490617    0.107091   -0.0593321  0.074216 
H  2.11826    1.68285    -0.316208    0.420084   -0.0769231  0.127113 
H  4.68808   -0.911867    0.770553   -0.0379099  -0.288056   0.160426 
H  7.13628   -0.476583    0.583101   -0.0500057  -0.0738589 -0.1315   
H  6.36861    3.31209    -1.20351    -0.029028   -0.26613    0.0297948
H  3.92711    2.92167    -0.988079    0.135246   -0.159617  -0.0825448
H  0.714702  -2.50324     0.854728   -0.0539284  -0.145786   0.100019 
H -1.6692    -2.83531     1.03393    -0.310383   -0.142971   0.0332384
36
Energy=-233.222673697 Properties=species:S:1:pos:R:3:forces:R:3
C  3.24914   5.38512  -0.0575688 -0.243027    0.386933   -0.678488 
N  3.58347   4.2548    0.740498   0.179985    0.138784   -0.006755 
C  4.17151   4.65483   1.97319    0.664477   -0.46031     1.06951  
C  2.90083   3.06574   0.682637  -0.21267    -0.483266   -0.470833 
C  1.73222   2.91885  -0.0979882  0.524407    0.769954    0.190139 
C  1.07789   1.72332  -0.183471  -0.0651674  -0.760556   -0.0164424
C  1.52508   0.581009  0.489458   1.11319     0.608545    0.339297 
C  0.959528 -0.737931  0.463555  -1.48192    -1.21856    -0.835299 
C  0.584331 -1.39098  -0.661757  -0.557048    1.49345    -2.33764  
C -0.19232  -2.58376  -1.01854    1.01422    -0.307514    2.62854  
C -0.861392 -3.00799  -2.17488    0.604273    0.398242    0.707583 
C -1.49298  -4.2322   -2.1677    -0.378943    0.21128    -0.197727 
C -1.49781  -5.00944  -1.02299   -0.00680379 -0.768188   -0.134341 
N -2.1625   -6.2949   -1.03395    0.0675992   0.374765    0.726679 
O -2.22747  -6.89128   0.0317472  0.0182918   0.0958476  -0.502492 
O -2.63386  -6.68421  -2.07754   -0.072735   -0.147166   -0.19969  
C -0.814924 -4.61934   0.117319  -0.0757969  -0.278748    0.736114 
C -0.16261  -3.41822   0.12002   -0.643932   -0.393229   -0.0961473
C  2.68961   0.721518  1.26962   -0.304287    0.267797   -0.362608 
C  3.39506   1.9033    1.31063   -0.567379    0.139925    0.159759 
H  4.16551   5.93974  -0.32205   -0.295135   -0.0482178   0.367399 
H  2.51545   6.03561   0.431149   0.155468    0.238291    0.113053 
H  2.80916   5.08875  -0.997239  -0.0506364  -0.20479    -0.359308 
H  4.88179   5.47285   1.86269   -0.102698    0.0568631  -0.295089 
H  3.44682   4.94568   2.75284   -0.0875152   0.0251187  -0.254206 
H  4.73576   3.81021   2.36492    0.103599    0.0445779   0.231969 
H  1.34187   3.79037  -0.63302    0.0145785  -0.493507    0.304514 
H  0.171053  1.68268  -0.748644  -0.330894   -0.163696   -0.285205 
H  0.746552 -1.17435   1.4281     0.205566   -0.0557562   0.206222 
H  0.770187 -0.86132  -1.5984     0.318062    0.488262    0.0996079
H -0.877156 -2.38414  -3.04062   -0.023896    0.238795   -0.356278 
H -2.07514  -4.57102  -3.01414    0.16823     0.0154392  -0.0591023
H -0.843656 -5.2448    1.00641    0.0205578   0.0164927  -0.262042 
H  0.319641 -3.05248   1.02002   -0.0486176  -0.354984   -0.279788 
H  3.04474  -0.147214  1.7992     0.173887   -0.00921553  0.04041  
H  4.29596   1.91463   1.89225    0.202707    0.138341    0.0686904
36
Energy=-233.485566904 Properties=species:S:1:pos:R:3:forces:R:3
C  1.83447    5.46999   2.22213   -0.0858156  0.438126   0.686437  
N  2.2161     4.69839   1.08837   -0.200498   0.008115  -0.59753   
C  3.38929    5.20579   0.463321   0.93461    0.273604  -0.671979  
C  1.92745    3.36215   0.968518  -0.565431  -0.293942   0.00718062
C  1.3317     2.63471   2.02328    0.148134   0.906218  -0.048797  
C  1.01064    1.31454   1.88616    0.0722297 -0.893098  -0.225652  
C  1.248      0.610725  0.700412   1.18291    0.1446    -1.61851   
C  1.12918   -0.804049  0.396516  -1.06497   -0.368659   1.16826   
C  0.96498   -1.43688  -0.789286   0.383781   1.13284    0.282347  
C  0.605524  -2.81339  -1.01521   -0.20095    0.19078   -0.0327698 
C  0.833382  -3.83324  -0.0810061 -0.412508   0.103556  -0.619045  
C  0.400772  -5.10902  -0.368872   0.523573  -0.406912   0.0944307 
C -0.212872  -5.38268  -1.57843   -0.481096  -0.337701  -0.102292  
N -0.663374  -6.72494  -1.87755    0.671161  -0.324832   0.325557  
O  0.157223  -7.62449  -1.76337   -0.39511    0.425461   0.0413676 
O -1.81884   -6.87593  -2.20147   -0.0580414  0.0853171 -0.195496  
C -0.473853  -4.3806   -2.49851   -0.26138   -0.16759   -0.475748  
C -0.0727374 -3.10422  -2.21891    0.663026   0.358365   0.194729  
C  1.84212    1.33075  -0.354619  -0.416381   0.733636   0.332609  
C  2.10917    2.6776   -0.251435   0.220669  -0.328979   0.327853  
H  2.28306    6.47523   2.14769   -0.0160963 -0.546922   0.198425  
H  2.09721    4.98429   3.16837    0.319543   0.273165   0.0788067 
H  0.767899   5.63087   2.25295   -0.593841  -0.0952614 -0.114427  
H  3.61834    4.68714  -0.466404  -0.11674    0.0709292  0.0125294 
H  3.35571    6.28643   0.242614  -0.339676  -0.398372   0.0867722 
H  4.24072    5.0437    1.12213    0.441563   0.0629897  0.196661  
H  1.13791    3.14439   2.97241    0.0254978 -0.371729  -0.428932  
H  0.607751   0.801651  2.73354   -0.272062  -0.284499   0.299717  
H  0.98201   -1.3506    1.31619   -0.069566  -0.560123   0.0904387 
H  1.06293   -0.808203 -1.67673   -0.262095  -0.38381    0.046497  
H  1.33674   -3.61476   0.834324   0.1644     0.0366896  0.302518  
H  0.611927  -5.93846   0.292668  -0.0782714  0.0829892  0.0941145 
H -0.948563  -4.6253   -3.44576    0.0156329  0.0447297  0.253745  
H -0.19782   -2.31234  -2.94941   -0.0984023 -0.121499   0.149203  
H  2.0371     0.80235  -1.27333    0.132713   0.264184  -0.0350787 
H  2.52011    3.16184  -1.11553    0.0894849  0.24763   -0.103944  
36
Energy=-233.235429409 Properties=species:S:1:pos:R:3:forces:R:3
C  5.57466    2.97807    2.24913   -0.025225    0.6695     -0.844446  
N  5.08174    1.67199    2.52831    0.195982   -0.749632    0.188399  
C  5.43045    1.23737    3.83746    0.331369   -0.517777    0.978014  
C  3.96261    1.1404     1.93825   -0.239468   -0.00462993 -0.785257  
C  3.12899    1.91302    1.09875    0.835379    0.309255    0.480975  
C  2.03806    1.36987    0.482656  -0.364794   -0.495849   -0.187095  
C  1.68626    0.0251404  0.642754   0.959966    0.040755    0.679873  
C  0.588855  -0.653434   0.0182577 -1.62339     0.191451   -1.40257   
C  0.107479  -0.37326   -1.21598    1.87739     0.528962    0.357874  
C -0.974288  -0.91703   -2.01935   -1.22711    -0.605271    1.05549   
C -0.921272  -1.97845   -2.93332   -0.126315    0.841781    0.708673  
C -2.09753   -2.4573    -3.46694   -0.196272   -0.0137635  -0.572497  
C -3.30582   -1.87128   -3.13362   -0.106987   -0.267944    0.144536  
N -4.53123   -2.38034   -3.71102   -0.411531   -0.635848    0.266059  
O -4.92953   -3.4672    -3.31645    0.403477    0.656232   -0.304257  
O -5.09659   -1.68725   -4.52516    0.0348947   0.0375376   0.0394214 
C -3.37849   -0.842992  -2.20832   -0.722124    0.276075   -0.320075  
C -2.22318   -0.371182  -1.65078    0.647419    0.0742426  -0.325586  
C  2.51356   -0.75005    1.47891   -0.125217    0.486261   -0.352981  
C  3.65295   -0.231118   2.05204   -0.391406    0.372866    0.173455  
H  5.86538    3.05773    1.1878     0.210012   -0.0840964   0.347788  
H  6.39785    3.26739    2.91167   -0.0427187  -0.412957   -0.357139  
H  4.79995    3.71533    2.39285   -0.456934    0.613315    0.200669  
H  4.76577    0.458135   4.2074    -0.00803006 -0.0407865  -0.119561  
H  6.46464    0.862728   3.92532   -0.18131     0.0727467  -0.260189  
H  5.3369     2.07322    4.52872   -0.0056436   0.18176     0.283136  
H  3.36218    2.97267    0.954041  -0.205283   -0.482609    0.0311255 
H  1.41483    2.01326   -0.101362  -0.264855    0.173029   -0.326921  
H  0.0885224 -1.38928    0.630123   0.0791909  -0.3351     -0.101732  
H  0.621138   0.427676  -1.75174    0.157658   -0.0546365   0.0400935 
H  0.0203286 -2.40009   -3.20634    0.330871   -0.181955   -0.0715883 
H -2.09962   -3.23053   -4.22344    0.114781   -0.0972848   0.143398  
H -4.34027   -0.393829  -1.97222    0.177168   -0.149437   -0.00571533
H -2.24045    0.479941  -0.978743  -0.0288571  -0.272267    0.0247695 
H  2.25373   -1.78662    1.61773    0.119593   -0.117668    0.0467422 
H  4.2528    -0.899261   2.63836    0.278321   -0.00625592  0.147109  
36
Energy=-233.176235446 Properties=species:S:1:pos:R:3:forces:R:3
C  0.13996  -1.19658    5.71702  -0.956748   0.466968  -0.0936688
N  1.18036  -1.22853    4.74564   0.691659   0.455154  -0.0796161
C  2.16332  -2.2133     5.04306   0.840841  -0.615565   0.207858 
C  1.00818  -0.843512   3.43976  -0.311733   0.594817  -0.255482 
C -0.266688 -0.518114   2.92457   0.260352  -0.176783   0.872196 
C -0.428358 -0.0981619  1.63529   0.14704    0.171567  -0.870305 
C  0.651719  0.0368145  0.756139  1.76076   -1.43841   -0.222657 
C  0.640143  0.278167  -0.676169 -0.886438   1.23086   -0.591689 
C  1.62135   0.300677  -1.60907   0.61668    0.693383   2.43001  
C  1.71092   0.93126   -2.91916  -1.19184   -0.900258  -0.868191 
C  2.01607   2.25445   -3.26672  -0.15029   -0.992788   0.230065 
C  1.92257   2.63467   -4.58745  -0.157949   0.406744  -0.0196342
C  1.49601   1.73254   -5.54594   0.191154   0.0187784 -0.569592 
N  1.39126   2.14216   -6.92988   0.287229   0.582188   0.365592 
O  1.70796   3.2921    -7.19994  -0.208876  -0.533867   0.0494959
O  1.01758   1.31801   -7.73237  -0.0766142 -0.0150545 -0.179613 
C  1.22127   0.413504  -5.22427  -0.262773  -0.394428  -0.494543 
C  1.3318    0.0127365 -3.9222   -0.0691367  0.344659   0.252156 
C  1.92525  -0.286527   1.26415  -0.414069   0.197835   0.695572 
C  2.10934  -0.646846   2.5803   -0.319108  -0.236415  -0.260617 
H -0.538196 -0.349074   5.51924   0.47884   -0.0957101  0.377757 
H  0.517661 -1.17454    6.7452    0.190061   0.291196  -0.328318 
H -0.473113 -2.08132    5.641    -0.464237  -0.694443   0.0403269
H  2.89332  -2.32391    4.24261  -0.0576253  0.116677   0.0558368
H  2.71937  -2.02857    5.9781   -0.276831   0.236664  -0.231431 
H  1.67716  -3.18151    5.15003  -0.114774  -0.417401   0.128693 
H -1.1407   -0.619501   3.57572   0.330315   0.0258037 -0.448235 
H -1.42151   0.0865003  1.28459  -0.404002   0.163453  -0.2243   
H -0.342618  0.647835  -0.928564 -0.247356   0.138184  -0.696094 
H  2.60566  -0.0245613 -1.26595  -0.025465  -0.104592  -0.146167 
H  2.31281   2.94868   -2.51245   0.0716404  0.270952   0.283076 
H  2.08554   3.65988   -4.8917    0.144839  -0.0518612  0.0546917
H  0.878073 -0.27188   -5.99562   0.138482   0.184806   0.102172 
H  1.05427  -0.993478  -3.6275    0.149458   0.147345  -0.0890185
H  2.76766  -0.193535   0.598588  0.126234  -0.0276359  0.271754 
H  3.11598  -0.833075   2.89969   0.170282  -0.0428234  0.251918 
36
Energy=-233.225389562 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91939   0.113089   1.17609    0.013946  -0.718149    0.900973  
N  6.06215   0.432454   0.0850039  0.249146   0.056155   -0.256668  
C  6.76421   0.462039  -1.15252   -0.148495   0.164551   -1.30286   
C  4.71882   0.151968   0.0890017 -0.641555   0.0661935   0.5054    
C  4.12325  -0.608883   1.12002    0.855957   0.352199   -0.177783  
C  2.77984  -0.852885   1.14063   -0.965319  -0.243551   -0.422576  
C  1.91999  -0.36436    0.150829   0.829092   0.962705   -1.35346   
C  0.503323 -0.559124  -0.0773156 -1.13768   -0.516205    1.3081    
C -0.461085  0.389295  -0.140461   1.47494   -0.112111   -0.0981097 
C -1.88847   0.198158  -0.117871  -0.110754   0.127424    0.142045  
C -2.50854  -1.01378   -0.451746  -0.0861596  0.741366    0.332185  
C -3.87904  -1.1105    -0.351673  -0.344811  -0.217673   -0.384974  
C -4.63066  -0.0148801  0.0345543 -0.0932223 -0.0211255   0.396983  
N -6.06977  -0.124158   0.140438  -0.584763  -0.00150007 -0.759234  
O -6.72182   0.212818  -0.837766   0.430991  -0.137682    0.628887  
O -6.53488  -0.556573   1.16977    0.137135   0.0664612  -0.0401903 
C -4.03123   1.17979    0.398235  -0.52389    0.363611    0.00342539
C -2.67037   1.28608    0.327761   0.684889  -0.194717   -0.539846  
C  2.5082    0.394658  -0.879907   0.274099   0.161285    0.738612  
C  3.8501    0.7033    -0.876015   0.131184  -0.526906    0.043138  
H  6.57128  -0.816833   1.65708    0.307707   0.394335    0.244251  
H  7.02023   0.925794   1.90386   -0.341382  -0.0934686   0.0281704 
H  7.91666  -0.0997052  0.823172   0.3336     0.00870146 -0.209488  
H  7.24168   1.42247   -1.34079    0.181532   0.214577    0.14217   
H  7.53353  -0.320726  -1.26675   -0.244633   0.0910756   0.279594  
H  6.04286   0.316221  -1.95478    0.0597521 -0.0680753  -0.215699  
H  4.76126  -1.01896    1.9093    -0.556518   0.149606   -0.303184  
H  2.39118  -1.47634    1.9176    -0.284472  -0.163926    0.366938  
H  0.222663 -1.59924   -0.0026561 -0.34434   -0.233196    0.0291965 
H -0.106883  1.4222    -0.146226  -0.218979  -0.161766    0.0979997 
H -1.91953  -1.84128   -0.779209   0.140844  -0.278282   -0.139487  
H -4.40501  -2.00403   -0.660117   0.12176   -0.0861081   0.113454  
H -4.64653   2.0282     0.688283   0.138795  -0.202       0.0119334 
H -2.1775    2.22946    0.536228  -0.0977394 -0.183983    0.101588  
H  1.86102   0.773913  -1.65359    0.0804376  0.101845   -0.0961441 
H  4.21105   1.32379   -1.6727     0.278905   0.138336   -0.115339  
36
Energy=-233.354685006 Properties=species:S:1:pos:R:3:forces:R:3
C  5.33543   0.383168   3.94943   0.428873    0.700988  -0.060957   
N  4.59021  -0.733912   3.47707  -0.296041   -0.244365  -0.259762   
C  4.50279  -1.76955    4.44881   0.357312   -1.2106     0.446964   
C  3.58394  -0.632542   2.54951  -0.0164204   0.341192  -0.66765    
C  3.13109   0.621173   2.08076   0.484974   -0.162786   0.497785   
C  2.15634   0.716505   1.12919  -0.211031   -0.107751  -0.299226   
C  1.55557  -0.413757   0.56414   0.462723   -0.47807    0.340972   
C  0.553131 -0.410542  -0.459364 -1.09737     0.79211   -0.805926   
C  0.355841  0.586587  -1.354     1.36619     2.26392   -0.170141   
C -0.594133  0.926436  -2.41725  -0.568488   -2.54154    1.10277    
C -0.532031  1.77737   -3.52937   0.0359328  -0.497859   0.771957   
C -1.5832    1.78772   -4.41963   0.00966634  0.567497   0.0721634  
C -2.69733   0.998653  -4.19477  -0.3879     -0.245313  -0.664501   
N -3.79079   1.02004   -5.14253  -0.101044   -0.333756   0.76464    
O -4.70512   0.231296  -4.94893   0.301909    0.312336  -0.228113   
O -3.74929   1.82812   -6.04148  -0.0107282   0.118157  -0.280763   
C -2.76079   0.129213  -3.11826  -0.61838    -0.347485   0.325727   
C -1.71623   0.0884732 -2.23767  -0.508374    0.363141  -0.318832   
C  2.00282  -1.66653    1.02786   0.112593    0.500594  -0.0621761  
C  3.03055  -1.77674    1.93757  -0.447993    0.302219   0.259995   
H  6.41596   0.188857   3.84     -0.262934   -0.104693   0.321554   
H  5.07918   0.645396   4.98184   0.17404    -0.121205   0.0481298  
H  5.13868   1.26401    3.35798   0.0649997   0.209944  -0.2001     
H  3.61691  -1.69211    5.07735  -0.345081    0.0698944  0.0493955  
H  4.51546  -2.78371    4.01415  -0.00451684  0.404111   0.0190408  
H  5.35939  -1.70105    5.11722   0.133708   -0.0716551 -0.0481227  
H  3.56723   1.53171    2.5037   -0.456249   -0.342136  -0.283654   
H  1.81776   1.69112    0.848262 -0.131788    0.346017  -0.206532   
H -0.11471  -1.25914   -0.452544  0.171152   -0.311249  -0.159575   
H  1.02599   1.4436    -1.26017   0.513395   -0.210103   0.173886   
H  0.319249  2.40464   -3.67356   0.347256    0.231928  -0.0934383  
H -1.60725   2.47415   -5.25535   0.140714   -0.113345  -0.0357031  
H -3.65276  -0.472252  -2.95971   0.177872    0.10598   -0.159589   
H -1.76727  -0.528011  -1.34679  -0.0892765   0.0847467 -0.373966   
H  1.54663  -2.54757    0.607212  0.093318   -0.157788   0.000470746
H  3.34212  -2.76738    2.20511   0.176984   -0.113083   0.183275   
36
Energy=-233.195609834 Properties=species:S:1:pos:R:3:forces:R:3
C -3.24728  -1.90392   -2.95057   0.151752   0.32972   -0.969649  
N -2.55006  -2.47694   -1.84941  -0.0761597  0.268569   0.118548  
C -2.67337  -3.89427   -1.81318   0.093058  -1.0663     0.736168  
C -1.4346   -1.89348   -1.30304   0.199644   0.623184   0.307275  
C -0.831031 -0.756908  -1.88657  -0.670866  -0.501994  -0.281847  
C  0.25566  -0.156214  -1.31825   0.39569    0.187443   0.501174  
C  0.828964 -0.625652  -0.131384 -0.940996  -0.739756   0.232044  
C  1.94174  -0.0622033  0.576387  1.37529    1.46467    0.117046  
C  2.17502   1.26439    0.715277 -0.92022    1.26137   -2.25085   
C  3.29698   2.11003    1.13334   0.166275  -2.02418    1.52026   
C  3.88695   3.26864    0.609603 -0.636368  -0.796604   0.359867  
C  4.98324   3.80498    1.24844   0.234518   0.140238  -0.230694  
C  5.51396   3.18465    2.36559   0.20343    0.419654   0.488536  
N  6.6625    3.76119    3.03097   0.309536  -0.685998  -0.157442  
O  7.49624   2.9792     3.46568  -0.45697    0.356893  -0.0409224 
O  6.74146   4.96645    3.09384  -0.021634   0.141718  -0.0738727 
C  4.92414   2.05766    2.91407   0.487507  -0.401804   0.488148  
C  3.82125   1.52558    2.30683   0.520686   0.13118   -0.20026   
C  0.231629 -1.75881    0.45483  -0.0659364  0.390428  -0.382517  
C -0.903627 -2.33276   -0.072177  0.409684  -0.0405155 -0.45111   
H -2.95199  -2.4292    -3.87479   0.0628382  0.435328  -0.145894  
H -3.09974  -0.82212   -3.04132   0.0566067 -0.373365  -0.00262749
H -4.31176  -2.05541   -2.85938  -0.482391  -0.162092   0.320795  
H -3.60201  -4.25627   -2.25184  -0.029632   0.301303  -0.0881865 
H -1.84275  -4.43617   -2.29694  -0.0575403  0.251491  -0.0716353 
H -2.68711  -4.20294   -0.769257 -0.0124796 -0.26265    0.116138  
H -1.24166  -0.362688  -2.82153   0.418458  -0.149727   0.413825  
H  0.70149   0.670268  -1.82971   0.208926   0.402639  -0.0784699 
H  2.66725  -0.771599   0.94593   0.0535282 -0.115787   0.199862  
H  1.4335    1.92374    0.259445 -0.371781  -0.26016   -0.190767  
H  3.48694   3.71876   -0.271486 -0.11603    0.169174  -0.364916  
H  5.50918   4.65935    0.843927 -0.179353   0.0652305  0.0243383 
H  5.36797   1.5844     3.78673  -0.0634279  0.197643  -0.124705  
H  3.38051   0.603451   2.66983   0.0643718  0.327052   0.0764197 
H  0.664147 -2.13702    1.36651  -0.105098  -0.0947134  0.11294   
H -1.32238  -3.16471    0.459345 -0.204919  -0.189291  -0.027019  
36
Energy=-233.73602142 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75042    1.33105    0.343758  -0.301765    0.888979   0.555065 
N  6.09795    0.118754  -0.0194336 -0.18175    -0.134654  -0.539766 
C  6.92506   -1.02281    0.173577   0.587838   -0.970426  -0.0700104
C  4.73502   -0.0374788  0.0155231 -0.41911     0.388841  -0.303851 
C  3.88867    0.954463   0.559898   0.691548   -0.0759501 -0.064763 
C  2.53056    0.812136   0.557568  -0.408362   -0.133692  -0.159273 
C  1.90183   -0.314766   0.016751   0.730933   -0.433802  -0.38964  
C  0.489678  -0.544653  -0.0670071 -0.808807    0.460498   0.528402 
C -0.447447   0.424863  -0.191125   0.746487   -0.0365681  0.695    
C -1.87778    0.269818  -0.108571   0.205014    0.397823  -0.301453 
C -2.51228   -0.916696   0.284285  -0.264505    0.60797   -0.221265 
C -3.88898   -0.963314   0.296436   0.053819   -0.587677  -0.228441 
C -4.62903    0.132502  -0.111008  -0.739138    0.105485   0.335272 
N -6.07446    0.064829  -0.0895673  0.381254    0.66598   -0.278437 
O -6.67897    1.1275    -0.119503   0.145359   -0.452582   0.0415012
O -6.59183   -1.02831   -0.0747158 -0.157887   -0.24604    0.120646 
C -4.01827    1.32235   -0.471658  -0.227292    0.519947  -0.242417 
C -2.65334    1.39401   -0.466642   0.388796   -0.297043  -0.13059  
C  2.74062   -1.30728   -0.527166   0.0482928   0.472711   0.15876  
C  4.10653   -1.14537   -0.590687  -0.249381    0.0216879  0.561564 
H  6.01465    2.0406     0.759051   0.647758   -0.0104941 -0.505195 
H  7.31875    1.78018   -0.478174  -0.322196   -0.0594075 -0.127027 
H  7.45967    1.15251    1.13716    0.380703   -0.149803   0.446549 
H  6.48826   -1.92505   -0.25188    0.0456578   0.106011  -0.0952535
H  7.94437   -0.920609  -0.236527  -0.47882     0.258181  -0.0626344
H  7.03062   -1.20782    1.24122    0.18911    -0.139823   0.420745 
H  4.33971    1.84811    1.00277   -0.546638   -0.423065  -0.092278 
H  1.94196    1.57112    1.02759   -0.310952    0.290849   0.106874 
H  0.179753  -1.57301    0.0453124  0.00670802 -0.124862  -0.282077 
H -0.0656408  1.44705   -0.232718  -0.284731   -0.205894  -0.246267 
H -1.92904   -1.7651     0.565332   0.11807    -0.290981   0.127378 
H -4.41996   -1.87641    0.5299     0.0469409   0.0429062  0.155711 
H -4.62368    2.16488   -0.797444   0.0781928  -0.203928   0.152293 
H -2.14487    2.28735   -0.812703  -0.108141   -0.101776   0.157277 
H  2.27298   -2.18463   -0.942906   0.0882054  -0.086432  -0.127546 
H  4.6699    -1.92735   -1.06094    0.228785   -0.0629684 -0.0948514
36
Energy=-232.873103228 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92216   -1.12024    -0.798843  -0.28352   -0.85441     -0.76909   
N  6.08801   -0.429962    0.125595   0.476809  -0.302207     0.858094  
C  6.73321    0.720236    0.659834   0.275005   1.03874      0.538236  
C  4.71683   -0.462862    0.0810855 -0.541437  -0.5103       0.00696386
C  4.02413   -1.08109    -0.984071   1.11228    0.0163262    0.210876  
C  2.66027   -1.14561    -1.00505   -0.733818   0.105111     0.334005  
C  1.87454   -0.610098    0.021374   1.34749    1.76631      0.162302  
C  0.43552   -0.476253   -0.0400615 -2.16881   -0.219064     0.0877232 
C -0.412982   0.575904   -0.121179   2.48896    0.424363    -0.713115  
C -1.86064    0.727854   -0.152198  -0.557281  -1.69084      0.876211  
C -2.70156    0.977268   -1.24554    0.695811  -0.167072     0.911814  
C -4.06559    0.906714   -1.06643   -0.45076    0.466775    -0.016857  
C -4.59319    0.632701    0.18299   -0.0476735 -0.377773     0.00973612
N -6.02707    0.556875    0.363136  -0.591295   0.728039     0.084448  
O -6.5811     1.5553      0.801081   0.410598  -0.651634    -0.194429  
O -6.58769   -0.469185    0.0537308  0.147847   0.046497     0.0217597 
C -3.77619    0.352727    1.26602   -0.589354   0.192151     0.53218   
C -2.42006    0.394845    1.10067    0.284221   0.429444    -0.392015  
C  2.55968    0.00785859  1.0859    -0.167373  -0.468489    -0.500795  
C  3.93501    0.0205085   1.15114   -0.0222668  0.0845306   -0.511361  
H  6.60531   -2.17352    -0.885387   0.309952   0.214748     0.250698  
H  7.98588   -1.0423     -0.548362  -0.40487   -0.194737     0.282509  
H  6.81522   -0.703855   -1.78858    0.0752556  0.309517    -0.79175   
H  6.30287    1.02916     1.61127    0.0462466 -0.110427     0.0807133 
H  7.82097    0.607381    0.806987  -0.51678   -0.311261    -0.0545505 
H  6.59146    1.55418    -0.0254981  0.118359   0.479964    -0.210126  
H  4.60005   -1.50421    -1.8132    -0.353996   0.205481     0.327144  
H  2.1879    -1.58088    -1.85995   -0.293294  -0.212959    -0.285952  
H  0.0373908 -1.47281     0.0805088 -0.791564  -0.268255    -0.321482  
H  0.0589792  1.55918    -0.174079   0.254027  -0.000726513 -0.181465  
H -2.28178    1.21927    -2.19641    0.138515   0.0428846   -0.363248  
H -4.75241    1.15452    -1.86459    0.125415  -0.137418    -0.104551  
H -4.21728    0.150441    2.23917    0.0746248 -0.0328086   -0.217123  
H -1.75493    0.251652    1.94533   -0.141283  -0.156183    -0.182688  
H  1.96949    0.430645    1.88227    0.0435194  0.0648512    0.12238   
H  4.37896    0.471124    2.01709    0.230437   0.0508298    0.112801  
36
Energy=-233.34109318 Properties=species:S:1:pos:R:3:forces:R:3
C  6.44941  -1.50376    1.58183   -0.622374  -1.28187    0.570415 
N  5.76767  -1.6937     0.320569   2.73627   -0.215511   0.535938 
C  6.28319  -2.74639   -0.520338   0.0263119  0.762758  -0.0983037
C  4.53108  -1.19733    0.159437  -2.33929    0.35039    0.415475 
C  3.48235  -1.53889    1.09057    0.354046   1.40885   -2.18456  
C  2.22706  -1.04037    0.860043  -0.739265   0.0251645  0.223995 
C  1.91927  -0.16774   -0.20597    0.110688  -0.360997   0.173205 
C  0.636702  0.433104  -0.44569   -1.30722   -0.411758   0.328461 
C -0.48574   0.393454   0.345244   1.74103   -0.41206    0.137379 
C -1.72354   1.01584    0.0345947 -0.904435   0.649019  -0.40429  
C -1.90153   1.92267   -1.03629   -0.183119  -0.181122   0.0914337
C -3.08739   2.59161   -1.23112   -0.131872   0.292984   0.124788 
C -4.18746   2.36394   -0.36961    1.09367   -0.264534  -0.803819 
N -5.39396   3.07535   -0.546867   0.0316069 -0.346959   0.694792 
O -5.40792   3.96911   -1.35961   -0.343984   0.370412  -0.349944 
O -6.31697   2.75079    0.18477   -0.217195   0.313372  -0.343426 
C -4.08232   1.40063    0.623838   1.20442   -0.0806144 -0.181037 
C -2.85415   0.785185   0.829156  -0.194835  -0.236873   0.647757 
C  2.94706   0.0742552 -1.11882   -0.354224   0.448684   0.158198 
C  4.22519  -0.364394  -0.931225   0.251275  -0.711988   0.190643 
H  7.11962  -0.675463   1.57524    0.922191   0.543861  -0.465018 
H  6.99926  -2.43967    1.90431   -0.712141   0.992044  -0.193965 
H  5.69063  -1.19366    2.29553   -0.0141731 -0.393249   0.507826 
H  5.85908  -2.56865   -1.49223    0.104548  -0.112116  -0.683686 
H  7.39124  -2.73972   -0.563503  -0.730688  -0.0541349  0.0797975
H  5.87162  -3.67443   -0.152831   0.290396  -0.763632   0.0876507
H  3.65023  -2.22263    1.86526    0.304368  -0.662731   0.829741 
H  1.39802  -1.39298    1.47167    0.225222   0.184619   0.0724013
H  0.486606  0.878796  -1.42419    0.387822   0.0595282  0.10588  
H -0.403531 -0.102221   1.32385   -0.199842   0.225025  -0.477933 
H -1.08914   2.08561   -1.7195     0.0880441  0.191433  -0.0838648
H -3.14932   3.34656   -2.02428   -0.180497  -0.422026   0.396068 
H -4.93047   1.19566    1.22586   -0.429882  -0.172936   0.460124 
H -2.71038   0.107937   1.67473   -0.314096   0.12668   -0.270641 
H  2.71929   0.691573  -1.95867   -0.0166738  0.351844  -0.446189 
H  4.9816   -0.0899958 -1.65572    0.0638805 -0.211552   0.154711 
36
Energy=-232.500886769 Properties=species:S:1:pos:R:3:forces:R:3
C  1.10456  -5.52407  -0.961353    1.34018    0.0266204  0.0297289
N  1.15093  -4.8316    0.307487   -0.700396  -2.58029   -0.367674 
C  1.51313  -5.62888   1.45396    -0.620781   0.494659  -0.232936 
C  1.2319   -3.49194   0.323636    0.893918   2.48411   -0.519148 
C  2.28676  -2.81755  -0.39468    -2.09837    0.321404   1.75102  
C  2.35148  -1.45128  -0.313736    0.154874   1.01733   -0.0825167
C  1.41039  -0.6672    0.387813    0.0606211 -1.59805   -0.563101 
C  1.31774   0.769794  0.382938    0.798742   2.44751   -1.17284  
C  1.10541   1.66121  -0.64045    -1.20509   -3.37705    1.34903  
C  0.900154  3.06635  -0.409376    0.69484    2.22936   -0.235507 
C -0.261055  3.83997  -0.177178    0.541018  -0.944075  -0.0690093
C -0.226969  5.2149   -0.167591    0.263875   0.724534  -0.395287 
C  0.995339  5.90191  -0.362934   -0.551008  -1.46142    0.340845 
N  1.05495   7.31211  -0.410723   -1.10904    0.480872  -0.0405974
O  1.83793   7.87243   0.319013    0.319645   0.210288  -0.15273  
O  0.239504  7.8506   -1.14397     0.41686    0.0815537  0.258657 
C  2.17034   5.1735   -0.484414   -0.737978  -0.618157   0.0500822
C  2.09307   3.78805  -0.546791    0.454329   0.11813   -0.11137  
C  0.453883 -1.36753   1.1246      0.0945309  0.81914   -0.355761 
C  0.315013 -2.72327   1.06212     0.640289  -0.797799  -0.0482994
H  0.117431 -5.80225  -1.25032    -0.994279  -0.607716   0.197187 
H  1.77658  -6.43546  -0.964882   -0.596523   1.01195   -0.125004 
H  1.38015  -4.79424  -1.7181      0.501855  -0.185301  -0.304875 
H  1.77581  -4.92524   2.22332    -0.0434291  0.0829249  0.653549 
H  0.688042 -6.29097   1.78645     0.517542   0.172292  -0.170405 
H  2.41184  -6.16259   1.18346     0.233959  -0.69529    0.176407 
H  3.03676  -3.35845  -0.88534     0.687409  -0.656612  -0.552915 
H  3.2135   -0.937247 -0.736134   -0.257034  -0.0396309 -0.211224 
H  1.62934   1.2208    1.32002    -0.454282   0.0900764  0.269427 
H  0.846379  1.25227  -1.62827     0.119653   0.312795   0.3771   
H -1.1925    3.3372    0.00431355 -0.218234  -0.113832  -0.0535186
H -1.16716   5.77062  -0.0670481   0.573166  -0.155406   0.0293727
H  3.08758   5.69785  -0.571192    0.640253   0.216794  -0.111458 
H  2.98624   3.19406  -0.755971   -0.141132   0.396361   0.174384 
H -0.23551  -0.792819  1.70145    -0.430706   0.25611    0.288397 
H -0.48655  -3.19094   1.6199      0.210724  -0.164178  -0.0690184
36
Energy=-232.545823253 Properties=species:S:1:pos:R:3:forces:R:3
C -4.40714   -0.189723   -1.23792   -1.01229    0.383336   0.845068 
N -3.54775    0.867529   -0.752372  -1.87458    0.601227  -1.88584  
C -4.19633    2.07998    -0.315945   0.476639  -0.314764  -0.497089 
C -2.28803    0.570795   -0.396599   1.97914   -1.18006    1.2206   
C -2.03153   -0.452501    0.588581   1.24465    1.91985   -1.61182  
C -0.731033  -0.69017     0.94867    1.23781   -0.306349   0.696779 
C  0.371541  -0.0273447   0.367638  -0.199802   0.943185  -1.49659  
C  1.80074   -0.239981    0.482932   1.87928   -1.55208    0.855385 
C  2.88921   -0.122598   -0.346815  -2.84324    1.03684   -0.780552 
C  4.2979    -0.341979   -0.172101   1.28622   -0.989576   1.89354  
C  4.77144   -1.63956     0.132615   0.0488439  0.36368   -0.125804 
C  6.04721   -1.85541     0.598999   0.527455   0.020238   0.223314 
C  6.94331   -0.771343    0.76015   -1.23483   -0.354265  -0.329602 
N  8.23285   -0.965223    1.30251    0.121222  -0.89352   -0.642335 
O  8.84387   -0.00697258  1.71234    0.192214   0.102092   0.227499 
O  8.64817   -2.11237     1.23825    0.340801   0.250644   0.431455 
C  6.54736    0.499447    0.36737   -1.02601   -0.543671  -0.0938973
C  5.23512    0.691648   -0.0454245 -0.454173   0.599054  -0.318009 
C  0.0693705  1.00226    -0.525016  -0.0213064 -0.348126  -0.312552 
C -1.19959    1.26824    -0.949544  -0.8065     0.157576   0.39775  
H -3.93737   -0.84258    -1.93678    0.595055  -0.0157723 -0.89407  
H -5.36252    0.224877   -1.68245    1.12316   -0.457098   0.653674 
H -4.58623   -0.838997   -0.384894  -0.956163  -0.317315   0.22581  
H -3.43052    2.65811     0.16916    0.196748   0.585049   0.0834065
H -4.64612    2.64413    -1.15803    0.0841527 -0.29715    0.502315 
H -4.91102    1.79114     0.440033  -0.709374   0.266766   0.18135  
H -2.81813   -0.93378     1.08402   -0.836161  -0.533788   0.39194  
H -0.527743  -1.36027     1.78255   -0.02291   -0.190359  -0.262653 
H  2.00973   -0.702484    1.44264    0.421834  -0.0972252  0.284104 
H  2.72122    0.28437    -1.35492   -0.29223    0.0756063  0.230468 
H  4.11721   -2.47872    -0.0126763 -0.192129  -0.130509   0.115173 
H  6.34007   -2.86837     0.900723   0.0514516  0.570813  -0.17372  
H  7.24541    1.29425     0.436822   0.304098   0.590707   0.065768 
H  4.86291    1.69828    -0.251533   0.339932  -0.213952   0.0123485
H  0.888467   1.5481     -0.936658   0.291637   0.310259  -0.257656 
H -1.34971    2.04732    -1.68633   -0.260649  -0.0413455  0.144434 
36
Energy=-232.871275029 Properties=species:S:1:pos:R:3:forces:R:3
C -1.96173   1.13882    4.5418   -0.257098   -0.624441    0.0064797  
N -2.39846   1.08485    3.16324  -0.764909   -0.904318    1.67306    
C -3.69114   1.62423    2.81607   0.502839   -0.304697    0.141189   
C -1.45892   0.890743   2.22458   2.19991     0.366049   -1.66804    
C -0.312712  1.7649     2.14997  -1.40141    -2.08974    -1.19674    
C  0.597727  1.55129    1.14851   0.869932   -0.0702872  -0.730006   
C  0.502515  0.489909   0.222763 -0.77508    -0.00986838  1.48345    
C  1.49331   0.0880524 -0.743503  2.2713      0.275937   -0.914517   
C  2.72503  -0.504154  -0.605019 -2.3315      0.650029    1.27529    
C  3.61509  -0.772439  -1.67834   0.832398   -0.351847   -1.2975     
C  3.25221  -0.730294  -3.04485   0.234905    0.113797    0.281489   
C  4.12459  -1.10704   -4.03919   0.227297   -0.436774   -0.244185   
C  5.43863  -1.5246    -3.71809  -1.00029     0.552147    0.463898   
N  6.33493  -1.975     -4.71232  -0.75592     0.459683   -0.783582   
O  7.52077  -1.90428   -4.49246   0.373315   -0.285443   -0.0192066  
O  5.81502  -2.33187   -5.7587    0.491412   -0.189539    0.0117541  
C  5.86236  -1.47359   -2.39756  -1.13038     0.234142    0.283196   
C  4.93984  -1.14322   -1.4131    0.294147   -0.213098    0.57813    
C -0.658337 -0.282199   0.289825  0.728527   -0.12692    -0.240972   
C -1.58655  -0.142766   1.27988  -0.400318    0.808587    0.447794   
H -1.73341   2.12614    4.87103   0.709653    1.082       0.186305   
H -1.09022   0.449987   4.76139  -1.15146     0.692815   -0.418711   
H -2.84954   0.892231   5.11823   0.114659   -0.632452    0.428932   
H -3.48426   2.58091    2.37111  -0.429959    0.696472   -0.605349   
H -4.26703   0.979579   2.12149   0.324698    0.303864    0.499978   
H -4.195     1.8059     3.75353  -0.584018   -0.156646    0.000233699
H -0.225636  2.59553    2.78107   0.0431283   0.756754    0.770499   
H  1.39407   2.27784    0.994644  0.0901023  -0.260806    0.213316   
H  1.28517   0.475235  -1.73618  -0.193816   -0.188886   -0.178915   
H  3.01092  -0.859831   0.395917  0.00193847  0.253954   -0.483099   
H  2.27025  -0.3866    -3.31121  -0.169123   -0.0775851  -0.127203   
H  3.76955  -1.13706   -5.07647   0.384592    0.040354    0.465364   
H  6.86604  -1.73201   -2.17473   0.580436   -0.194744    0.265029   
H  5.21338  -1.20527   -0.356861  0.173786    0.0756138  -0.38233    
H -0.77158  -1.05801   -0.433776 -0.0882661  -0.473251   -0.318858   
H -2.43449  -0.815838   1.29733  -0.0154187   0.229142    0.133834   
36
Energy=-232.787028531 Properties=species:S:1:pos:R:3:forces:R:3
C  3.84533    1.4065    -4.99793   0.505419  -0.485347     1.09085  
N  2.61621    0.745587  -4.61737   0.922982   1.2322      -2.87366  
C  2.03817   -0.135165  -5.60287  -0.0995678  0.425029     0.311035 
C  2.31351    0.647206  -3.31346   0.218067  -0.730335     2.61686  
C  3.26072    0.0739901 -2.38733  -2.57126    1.1275      -0.380885 
C  2.88915   -0.0426245 -1.07364  -0.329227  -0.222936     1.36505  
C  1.65362    0.418147  -0.569876 -0.206445  -0.70143     -1.70226  
C  1.09876    0.370993   0.763723 -0.750508  -1.05404      2.66081  
C  0.356423  -0.587469   1.40972   0.865159  -0.131833    -2.61144  
C -0.0938129 -0.660587   2.76198  -0.0537297  1.22918      1.71446  
C -0.472988   0.518627   3.44498   0.0372962 -0.312379     0.0760402
C -0.701003   0.53008    4.80129   0.195879  -0.000866003  0.502868 
C -0.589807  -0.662596   5.55584  -0.275787   0.945122    -1.24952  
N -0.786196  -0.641612   6.95376   0.0941994 -0.758417     0.043318 
O -0.626584   0.405826   7.53423  -0.143395   0.232812     0.34172  
O -1.0585    -1.71659    7.46646  -0.015383   0.408745     0.285148 
C -0.326799  -1.85724    4.9004    0.1331     0.717064    -0.893709 
C -0.0459947 -1.8244     3.54047   0.168828  -0.573039    -0.532549 
C  0.74457    0.897099  -1.51457   0.243134   0.276693     0.542959 
C  1.06233    1.06894   -2.83014   0.596576  -0.384887    -0.716068 
H  3.86195    1.66556   -6.03134  -0.0853188 -0.326358    -0.889341 
H  4.76552    0.799148  -4.73979  -0.633888   0.731739    -0.243512 
H  3.82886    2.37605   -4.50704   0.499897   0.012553     0.503922 
H  0.97964   -0.111556  -5.41584  -0.683613  -0.138567    -0.324106 
H  2.26593    0.193383  -6.63721  -0.10046   -0.278276     0.766364 
H  2.38328   -1.13406   -5.38195   0.215021  -0.693747    -0.506298 
H  4.16721   -0.328237  -2.72246   0.941218  -0.28235     -0.40088  
H  3.53376   -0.591685  -0.388998  0.0531215  0.291146    -0.0214781
H  1.30023    1.26125    1.35151   0.22621    0.0821612    0.128689 
H  0.0726495 -1.48409    0.83906   0.436212   0.204961     0.0286371
H -0.593242   1.42725    2.8853    0.0484599  0.183599    -0.0888145
H -0.910421   1.485      5.29845  -0.0127851 -0.590905    -0.0866231
H -0.30379   -2.75366    5.46582   0.110353  -0.602665     0.239648 
H  0.275667  -2.73051    3.02102  -0.211407   0.122186     0.320981 
H -0.213548   1.20359   -1.15908  -0.527631   0.182318     0.102368 
H  0.321546   1.49795   -3.49311   0.189277  -0.13663     -0.120583 
36
Energy=-232.265286343 Properties=species:S:1:pos:R:3:forces:R:3
C  4.84866   0.91198   -4.22852     1.36842    0.0710299   0.0351056 
N  4.99095   0.0995876 -3.04008     0.679828  -0.664877   -1.8674    
C  6.30555  -0.394669  -2.70736    -0.599158   0.22038    -0.562073  
C  4.03175   0.158459  -2.10308    -1.82607    1.06159     2.04907   
C  3.66093   1.42543   -1.51932    -0.344249  -2.80677     0.11593   
C  2.70557   1.42851   -0.537117   -0.753504   0.174868    1.07227   
C  2.02725   0.267776  -0.106789    0.450166  -0.266421   -1.69015   
C  0.883241  0.1517     0.768331   -2.21493    1.00071     1.54627   
C -0.461447 -0.0415611  0.564642    0.909006  -1.55579    -1.89303   
C -1.55746  -0.369772   1.47471     0.480147   1.53199     1.56619   
C -2.94925  -0.313507   1.22863     0.860873  -0.159658   -0.303264  
C -3.86359  -0.216313   2.25148    -0.212781   0.220317    0.695071  
C -3.43072  -0.200134   3.59928     0.581711  -0.390504   -1.57625   
N -4.34086  -0.0556117  4.66933    -1.10466    0.624123   -0.115404  
O -4.57681  -1.03002    5.34343     0.0876406  0.0214495   0.354424  
O -4.87283   1.03934    4.77257     0.153556  -0.500867    0.200153  
C -2.08145  -0.363627   3.87981    -0.0676087 -0.0833274  -1.01072   
C -1.1802   -0.401857   2.82358     0.246679  -0.0950936   0.602602  
C  2.47114  -0.939935  -0.647732   -0.745598   0.269999    0.0243848 
C  3.39375  -1.0098    -1.6503      0.940822   0.501404   -0.189871  
H  3.86265   1.28294   -4.38819    -0.946075  -0.371675    0.0186066 
H  5.20749   0.365696  -5.15322    -0.254384   0.602295    1.03323   
H  5.41629   1.81655   -4.02649     0.677163   0.420089   -0.716815  
H  6.69586  -0.728323  -3.652       0.753161  -0.142447   -0.330107  
H  6.96056   0.379259  -2.25827    -0.230672  -0.364241   -0.0462476 
H  6.17867  -1.26688   -2.08377     0.20664   -0.00298684  0.462913  
H  4.17152   2.30455   -1.76885     0.496032   0.871173   -0.410879  
H  2.5095    2.35152    0.00631408 -0.222578  -0.00838827 -0.288377  
H  1.15333   0.427222   1.78311     0.0465431 -0.0814647   0.313862  
H -0.796003 -0.263578  -0.459513    0.422199   0.362409   -0.00528168
H -3.29958  -0.356058   0.214345   -0.0904232  0.140566   -0.240364  
H -4.92539  -0.0909894  2.00703     0.511091  -0.150221    0.249078  
H -1.77421  -0.409285   4.89338     0.348833   0.00818688  0.593507  
H -0.104468 -0.415125   3.0158     -0.539273  -0.136334    0.258461  
H  2.00427  -1.83306   -0.29751    -0.256357  -0.506152    0.0957214 
H  3.64772  -1.98033   -2.05763     0.187802   0.184629   -0.0406088 
36
Energy=-232.763689472 Properties=species:S:1:pos:R:3:forces:R:3
C  4.46165    0.409948  -4.59128   1.33894    0.130105   -0.0417027 
N  4.64748   -0.425117  -3.42484   0.309826  -0.993144   -2.27691   
C  5.95504   -0.991108  -3.19589  -0.56414    0.0525905  -0.132508  
C  3.7404    -0.365473  -2.43735  -1.56       0.91665     1.88635   
C  3.42502    0.897495  -1.81369  -0.499069  -2.6396      0.0604444 
C  2.52309    0.900496  -0.782199 -0.56907    0.331946    0.611227  
C  1.84657   -0.255213  -0.335824  0.480993   0.36827    -0.59465   
C  0.816422  -0.281583   0.665737 -0.973697   1.25478     1.90973   
C -0.0603969  0.709372   1.03482   1.53357    0.422917   -1.8725    
C -1.05692    0.750412   2.05727  -0.791167  -1.28506     1.49822   
C -0.794873   0.166184   3.31854  -0.237446   0.17248    -0.322039  
C -1.78868   -0.0259462  4.24974  -0.732408  -0.141463    0.340258  
C -3.11435    0.389797   3.97784   1.72312    0.240827   -0.646743  
N -4.16129    0.170799   4.89973  -0.36613   -1.01967     0.616657  
O -4.27908    0.957603   5.80892  -0.256557   0.0699674   0.0964749 
O -4.81911   -0.845433   4.73504   0.0781696  0.636782    0.139376  
C -3.38402    1.06459    2.79551   1.04552   -0.447957   -0.00551503
C -2.37106    1.19129    1.85361   0.179598   0.345826   -0.745642  
C  2.2383    -1.46101   -0.919623 -0.594942   0.152671    0.277331  
C  3.10518   -1.52983   -1.97082   0.730012   0.414438   -0.103048  
H  3.44791    0.681238  -4.77582  -0.930089  -0.448021   -0.0354931 
H  4.90655   -0.0649053 -5.51801  -0.413348   0.563734    1.07872   
H  4.92383    1.36152   -4.34195   0.643106   0.524227   -0.670913  
H  6.37727   -0.405922  -2.39882   0.697828  -0.0403912   0.704771  
H  5.93009   -2.06695   -2.92827   0.022898   0.5883     -0.259098  
H  6.52602   -0.781887  -4.08803   0.311577  -0.443383   -0.181075  
H  3.93829    1.77152   -2.07532   0.520592   0.865822   -0.420431  
H  2.37354    1.81717   -0.213823 -0.160735  -0.0533109  -0.245887  
H  0.82014   -1.14984    1.31746  -0.171992  -0.271453   -0.305762  
H -0.06129    1.63675    0.443133  0.0461927 -0.420583   -0.12553   
H  0.210416  -0.127397   3.55627   0.161119  -0.148471    0.00573832
H -1.55265   -0.558853   5.17883  -0.238612   0.367752   -0.367623  
H -4.36712    1.42381    2.62733  -0.555723   0.235719   -0.312663  
H -2.58254    1.61562    0.868958 -0.13347    0.00728001  0.387034  
H  1.77372   -2.3516    -0.560008 -0.246766  -0.5117      0.106426  
H  3.31883   -2.49745   -2.40718   0.172297   0.201126   -0.0530215 
36
Energy=-232.125961511 Properties=species:S:1:pos:R:3:forces:R:3
C  2.11568    4.89806    3.13655    0.869554   0.0825208    0.901798 
N  2.93393    3.90232    2.47971    0.208682   2.37673      0.644898 
C  4.3096     3.80315    2.90322   -0.315843   0.343004    -0.286776 
C  2.32776    2.89735    1.82849   -1.60277   -2.23094     -0.503265 
C  1.37862    2.05316    2.51405    1.36003    0.521603    -2.44421  
C  0.817554   1.01501    1.81772   -0.682401  -1.18315     -0.655137 
C  1.07631    0.762478   0.453214   1.79046    0.765851     0.302622 
C  0.590923  -0.263452  -0.443832  -0.883146  -2.38569     -0.74451  
C  1.14371   -1.43634   -0.897474   0.644388   0.663754     2.84511  
C  0.416049  -2.58279   -1.41824   -0.533123   0.275513    -2.04925  
C  0.54536   -3.97775   -1.22287    0.3243     1.00618      0.289169 
C -0.0393042 -4.88681   -2.07345   -0.428792  -0.177329    -0.577078 
C -0.822762  -4.44346   -3.16607    0.653165   0.482354     1.51225  
N -1.40474   -5.35759   -4.07123    0.50772   -0.556708    -0.725013 
O -2.19898   -6.15224   -3.62708   -0.206412  -0.208526    -0.104743 
O -1.00157   -5.30742   -5.22341   -0.490184  -9.00795e-05  0.369271 
C -1.06008   -3.08514   -3.32291    0.725238  -0.0844675    0.641015 
C -0.408974  -2.19248   -2.48116   -0.518995   0.115057    -0.445783 
C  2.05381    1.55928   -0.14497   -0.478649  -0.040593    -0.0852512
C  2.62637    2.62754    0.481292   0.292894   0.319674     0.912169 
H  1.12903    4.9803     2.74275   -0.467611   0.0857883   -0.912101 
H  2.61523    5.91428    3.13529   -0.478877  -1.17351      0.0676751
H  1.94355    4.51425    4.13872    0.0942588  0.615919     0.883471 
H  4.87122    4.23949    2.09686    0.977629   0.41604     -0.137241 
H  4.49378    4.34415    3.85353   -0.163231  -0.498354    -0.558117 
H  4.56703    2.75551    2.94665    0.24845   -0.283877     0.421664 
H  1.19417    2.16945    3.53791   -0.213703   0.255292     1.01904  
H  0.204987   0.290409   2.35198   -0.148841   0.223936    -0.108185 
H -0.39923   -0.0481175 -0.833523  -0.379465  -0.154992     0.333311 
H  2.17026   -1.67302   -0.58077   -0.35569    0.138824     0.102659 
H  1.10969   -4.33438   -0.381643   0.253827  -0.088912     0.105833 
H  0.159152  -5.95578   -1.92915   -0.263069   0.526298    -0.105563 
H -1.69604   -2.76702   -4.10914   -0.317575   0.347778    -0.505741 
H -0.486136  -1.11584   -2.65205   -0.222871  -0.48584     -0.160629 
H  2.29898    1.35071   -1.16217    0.186438  -0.0354822   -0.521705 
H  3.33745    3.23282   -0.0667569  0.0142073  0.0263499    0.278339 
36
Energy=-232.461947026 Properties=species:S:1:pos:R:3:forces:R:3
C  3.7502      1.53446    -4.81846    0.0473842  0.236885     0.865101  
N  3.01833     0.329022   -4.4956     0.687327   0.770232    -2.12446   
C  3.13075    -0.773285   -5.41951   -0.398866   0.357269     0.377036  
C  2.61948     0.148443   -3.22681    0.10409   -0.217343     2.69186   
C  3.57218     0.229844   -2.1455    -2.67083   -0.639137    -0.658804  
C  3.12412    -0.00293293 -0.871722  -0.184053  -0.360951     1.18109   
C  1.77282    -0.262468   -0.556701   0.0141057  1.00042     -1.48991   
C  1.13433    -0.336555    0.737643   0.0360291  0.461547     2.71322   
C  0.345732    0.519444    1.4673    -0.60692   -0.580252    -3.15674   
C -0.396417    0.164366    2.66384    0.829329  -0.000557387  1.65045   
C -1.74457     0.336802    3.05572    0.666834   0.0540683   -0.687517  
C -2.14409     0.192239    4.36384    0.0974687  0.108338     0.566638  
C -1.20762    -0.167936    5.36257   -0.153319   0.108719    -1.2892    
N -1.57781    -0.261579    6.72231   -1.11697   -0.0388163   -0.329569  
O -0.8583     -0.874214    7.47499    0.155951   0.0740871    0.385829  
O -2.65879     0.234657    7.00126    0.292472  -0.0749964    0.484015  
C  0.100231   -0.451216    4.99482   -0.280246   0.294542    -0.968599  
C  0.48316    -0.240473    3.67638    0.411996  -0.365968     0.542875  
C  0.904822   -0.403074   -1.64069   -0.0587889  0.461452     0.659703  
C  1.27899    -0.153351   -2.92866    0.853304  -0.242928    -0.641164  
H  4.20009     1.48748    -5.78319    0.624746  -0.450613    -0.582556  
H  4.53157     1.80055    -4.04328   -0.877469  -0.108111    -0.812993  
H  2.99758     2.30888    -4.94138    0.0617213  0.629962     0.490561  
H  2.9264     -1.65635    -4.84118   -0.301545  -0.624864    -0.0744495 
H  2.42789    -0.686145   -6.27278    0.463973  -0.0592736    0.282558  
H  4.16764    -0.814824   -5.71756    0.251287  -0.202142    -0.632526  
H  4.59243     0.368247   -2.33457    1.01235    0.229679    -0.248571  
H  3.84861    -0.0779842  -0.0622751 -0.0934998  0.340917    -0.0369739 
H  1.49309    -1.20183     1.28648   -0.290293  -0.390319     0.178287  
H  0.00488019  1.4431      0.976588   0.119063  -0.342435     0.0758859 
H -2.47598     0.579528    2.30777   -0.150899   0.166475    -0.152509  
H -3.18334     0.418268    4.63175    0.5582    -0.25639     -0.00321979
H  0.779457   -0.777072    5.74066    0.52219   -0.131636     0.416096  
H  1.53041    -0.345185    3.38207   -0.329621  -0.0994758    0.371603  
H -0.110721   -0.648717   -1.42473   -0.562455  -0.0676818    0.0506652 
H  0.534795   -0.230051   -3.71137    0.26595   -0.0406986   -0.0937251 
36
Energy=-232.204769966 Properties=species:S:1:pos:R:3:forces:R:3
C  6.1789    2.61346    0.722268    -0.790184  -0.324018   0.601117 
N  5.89484   1.35745    0.0632381    1.70476    0.964363  -0.0220615
C  6.99476   0.462912  -0.208449    -0.20377    0.299504   0.152507 
C  4.64082   0.880756   0.104395    -2.61553   -0.814765   1.08794  
C  3.96433   0.719485   1.36925     -0.115483  -0.480222  -2.78651  
C  2.70048   0.19026    1.3623      -1.0512    -0.50006    0.138814 
C  2.00616  -0.152548   0.182044     1.44865    1.23588    0.0826414
C  0.622675 -0.539532   0.0523858   -2.76898   -0.0551829  1.0431   
C -0.547134  0.17956    0.0139239    3.66328    0.0740649 -1.49434  
C -1.8218   -0.423253  -0.281607    -2.12851   -0.667983   0.753436 
C -2.56832  -0.562443  -1.47498      0.989312   0.278935   0.62034  
C -3.86992  -1.00685   -1.46894     -0.822749  -0.118691   0.410514 
C -4.4963   -1.37079   -0.25264      1.7686     0.362584  -0.670511 
N -5.84321  -1.79285   -0.211532    -1.10273    0.449802  -0.552813 
O -6.06832  -2.96476   -0.399985    -0.185397  -0.109944   0.173634 
O -6.67722  -0.913372  -0.0582132    0.280343  -0.600783   0.082535 
C -3.75827  -1.35029    0.922456     0.373278   0.431193  -0.782568 
C -2.46568  -0.842859   0.889776    -0.0468608 -0.0516674  0.389488 
C  2.72745  -0.0471562 -1.00827     -0.840549   0.109631   0.269404 
C  3.97504   0.500931  -1.07432      0.921212  -0.020991   0.616128 
H  7.18212   2.9351     0.562845     0.914509  -0.190422   0.0758389
H  5.95595   2.58796    1.83218      0.170496   0.246958  -1.00093  
H  5.59842   3.36452    0.192897    -0.519836   0.247069   0.413764 
H  7.77952   0.823168   0.432173     0.701361  -0.383597   0.309477 
H  6.77063  -0.603049  -0.000668044  0.0366696  0.684666  -0.234617 
H  7.29853   0.648873  -1.22769      0.31777   -0.541314  -0.57059  
H  4.45692   0.910971   2.27286      0.537782   0.307061   0.870616 
H  2.22834  -0.0625409  2.3104      -0.0782971  0.330524  -0.0925418
H  0.492855 -1.61101    0.16952     -0.136524  -0.2561    -0.406471 
H -0.47115   1.2755    -0.0431273   -0.147977  -0.455925   0.0289321
H -2.10085  -0.321303  -2.41127      0.0621399  0.159063  -0.194642 
H -4.43366  -1.01789   -2.40966      0.228658  -0.129843   0.524357 
H -4.21859  -1.68066    1.81843     -0.161168  -0.123341   0.661489 
H -1.90174  -0.708243   1.81615     -0.338695  -0.259378  -0.194507 
H  2.23592  -0.349127  -1.90577     -0.233751  -0.0931799 -0.521016 
H  4.4499    0.599698  -2.04235      0.169365  -0.0038936  0.218036 
36
Energy=-233.006459644 Properties=species:S:1:pos:R:3:forces:R:3
C  5.28851   -0.988782   3.57071   0.610935   -0.73186    0.767354  
N  3.90763   -1.25658    3.82493   1.02346    -0.566048   0.572919  
C  3.42694   -1.4648     5.16569  -0.611951   -0.604137  -0.791737  
C  3.00973   -0.970972   2.82851  -0.0259045  -1.30452   -0.851264  
C  2.16198    0.0895393  2.83476  -0.873429    0.754274   0.200162  
C  1.36161    0.329483   1.73576  -0.615429    0.422996   0.595836  
C  1.28626   -0.490638   0.622597  0.917652   -0.135669   0.924859  
C  0.472839  -0.25789   -0.511322 -0.500399    0.711149  -1.30924   
C  0.290772   0.927736  -1.14042  -0.100318   -1.07666    0.326012  
C -0.478736   1.11843   -2.33121   0.144758    1.11467   -0.588893  
C -1.18319    0.0831051 -2.95697   1.05048     0.183115   1.0968    
C -1.81497    0.292295  -4.12338  -0.861627    0.19531   -0.798396  
C -1.81641    1.53842   -4.71525  -0.195336    0.473301  -0.583412  
N -2.58923    1.74554   -5.91992   0.278568    0.428001   0.00496791
O -3.12151    0.80328   -6.46427   0.0348953  -0.424495   0.238257  
O -2.66954    2.88463   -6.34229   0.101161    0.133162   0.126463  
C -1.13155    2.61121   -4.13885  -0.376559   -0.719242   0.119505  
C -0.489754   2.41303   -2.94412  -0.00223705 -0.387661   0.755421  
C  2.14582   -1.58943    0.643134  0.151708   -0.0486817  0.104105  
C  2.93646   -1.85104    1.7287    0.300571    1.30514   -0.01983   
H  5.41472   -0.829254   2.52705   0.209136    0.0408527 -0.86937   
H  5.4953    -0.0595126  4.07757   0.763       0.470909   0.326704  
H  6.03688   -1.78536    3.89971  -1.09167     0.713318  -0.176388  
H  4.01444   -1.11926    6.00605   0.17308     0.491652  -0.261028  
H  3.30174   -2.54375    5.2688    0.041243   -0.350124   0.418654  
H  2.43027   -1.06022    5.10082  -0.430733    0.305322   0.894636  
H  2.11531    0.72154    3.71312  -0.022037    0.219418  -0.216738  
H  0.693078   1.15172    1.83739  -0.415615    0.610456  -0.260581  
H  0.0736527 -1.12143   -1.00842  -0.13841    -0.435811   0.160679  
H  0.84698    1.74826   -0.788167  0.275603    1.04115    0.470115  
H -1.16523   -0.88605   -2.51361  -0.167979   -0.410264   0.134834  
H -2.41494   -0.463192  -4.55897  -0.327069   -0.670593  -0.46813   
H -1.18843    3.5452    -4.63677   0.0929586   0.686938  -0.178586  
H -0.0652019  3.27458   -2.41333   0.0456096  -0.56567   -0.313794  
H  2.24061   -2.15767   -0.251463 -0.0945486  -0.66396   -0.344586  
H  3.67441   -2.59247    1.72517   0.636437   -1.20573   -0.206314  
36
Energy=-232.385544547 Properties=species:S:1:pos:R:3:forces:R:3
C  5.65741  -3.25855   -1.13899   -0.0789475   -0.0580584  0.862156  
N  5.07267  -2.20976   -1.91546   -0.0128345   -0.948615  -0.384483  
C  5.39959  -2.01878   -3.30434    0.0367729    0.87004    0.694691  
C  3.91993  -1.6495    -1.42768    0.164717     1.29197    1.00903   
C  2.67608  -1.89983   -1.91097   -0.811639     0.0945314 -0.600645  
C  1.57693  -1.34704   -1.28465   -0.937384     0.42398   -0.414618  
C  1.63891  -0.464481  -0.219447   1.65066     -0.970334   1.00057   
C  0.660632  0.0336017  0.735804  -2.2554       0.83449   -1.8274    
C  0.126217  1.25412    0.492148   0.00489485  -1.75614    0.576114  
C -1.07541   1.73667    1.10227   -0.218527     1.9127     0.339605  
C -2.07442   0.922446   1.64883    1.54384     -0.141966  -0.97497   
C -3.2025    1.4598     2.14087   -0.913562     0.538137   0.840696  
C -3.38991   2.82649    2.15332   -0.182566     1.0475    -0.0382957 
N -4.56891   3.38893    2.77419   -0.26929     -0.513073   0.0805666 
O -4.80314   4.57481    2.69486    0.449298     0.139983  -0.259523  
O -5.29254   2.61058    3.36825    0.0349907   -0.131271   0.0125468 
C -2.42909   3.6909     1.62249   -0.211723    -0.726153   0.276527  
C -1.26958   3.15567    1.12488    0.473982    -0.602014   0.00173416
C  2.92592  -0.198591   0.24908    0.447688    -0.336415  -0.265549  
C  4.02785  -0.726354  -0.366723  -0.448668    -1.10988   -0.286174  
H  6.16018  -3.92395   -1.79859    0.402669    -0.725269  -0.502154  
H  6.40145  -2.75426   -0.54291    0.571937    -0.334409   0.864735  
H  4.97438  -3.8772    -0.465504   0.46082      1.00521   -0.926769  
H  5.66512  -2.87237   -3.91397   -0.353477    -0.391357   0.104534  
H  6.24804  -1.33279   -3.30522    0.436944     0.0824245 -0.339355  
H  4.55877  -1.44347   -3.65549   -0.195194    -0.0698001 -0.901205  
H  2.56847  -2.51736   -2.79425   -0.241362    -0.0875586  0.170976  
H  0.642561 -1.55346   -1.75122   -0.814443    -0.206736   0.0232668 
H  0.094728 -0.607815   1.38427    0.476327    -0.414952   0.357966  
H  0.545165  1.81305   -0.294477   0.493508     0.897944  -0.50958   
H -1.94229  -0.134853   1.62034   -0.000210163 -0.482875   0.0522624 
H -3.9238    0.856894   2.62739   -0.679623    -0.507699   0.206404  
H -2.62872   4.73028    1.68017    0.0428804    0.723955  -0.0554183 
H -0.451612  3.82573    0.831311  -0.453877    -0.457397  -0.107234  
H  3.01642   0.344128   1.15982    0.267436     0.569792   0.348216  
H  4.99175  -0.644043   0.0313184  1.11937      0.539319   0.570775  
36
Energy=-231.989410434 Properties=species:S:1:pos:R:3:forces:R:3
C  2.49067  -5.08962  -2.0946   -0.374449   0.172432  -0.0547597
N  3.30643  -3.9332   -1.88971   0.712194  -0.524029   0.437538 
C  4.65206  -3.82758  -2.40251  -1.47406    0.807537  -1.70671  
C  2.68597  -2.7998   -1.43028  -0.179589   0.22211    1.94339  
C  2.38211  -1.72174  -2.19765   0.136377   0.72275   -0.48451  
C  1.67653  -0.670176 -1.6478    0.138979   1.20293   -0.0527781
C  1.30923  -0.579537 -0.315775 -0.246759  -2.3219     0.313113 
C  0.424916  0.282988  0.44399   0.455166   3.10484   -1.23845  
C  0.927487  1.48286   0.821268 -1.44495   -1.38402   -0.930681 
C  0.117878  2.57662   1.26898   0.549085   1.38801    1.74211  
C -1.1534    2.90565   0.78389   1.62314   -1.36808   -0.3889   
C -1.79716   3.99483   1.23409  -0.760167   1.14101    0.79468  
C -1.23952   4.79522   2.20957   0.357249   0.221813   0.724898 
N -1.99723   5.90085   2.75288  -0.359878   0.669839  -0.359204 
O -2.21156   5.97379   3.94293   0.450239  -0.464335   0.0163591
O -2.40323   6.72731   1.95632   0.0554121 -0.277731  -0.161283 
C  0.026014  4.51838   2.73296  -0.891893  -0.192151  -0.277785 
C  0.68994   3.40493   2.28802  -0.0936145 -0.704133  -0.439499 
C  1.65088  -1.68464   0.464371  0.188581  -0.597811  -0.364003 
C  2.36149  -2.72996  -0.059401 -0.547777   0.077807  -1.10108  
H  3.13532  -5.91447  -2.28081   0.429858  -0.794142  -0.237509 
H  2.01248  -5.24866  -1.14106  -0.710659  -0.445323   0.157951 
H  1.70555  -5.06048  -2.9226    0.839874   0.406357   0.719602 
H  5.53279  -4.13764  -1.85577  -0.360954  -0.497669   0.551645 
H  4.7708   -2.77238  -2.65334   0.430466   0.121364   0.0205016
H  4.48766  -4.3336   -3.33963   1.32114   -0.503999  -0.737151 
H  2.71554  -1.69757  -3.22787  -0.298462   0.129421  -0.019393 
H  1.51842   0.155502 -2.30094  -0.475986   0.61696   -0.328697 
H -0.644805  0.195162  0.456069 -0.13525   -0.722624   0.188964 
H  1.94408   1.66242   0.61879   1.08623    0.27169    0.276459 
H -1.5771    2.30195   0.014357 -0.249444  -0.311796  -0.323326 
H -2.78976   4.20287   0.930906 -0.725257   0.251134  -0.433604 
H  0.38733   5.16369   3.49225   0.439362   0.278806   0.526276 
H  1.61937   3.09956   2.78516  -0.354196   0.21453   -0.527506 
H  1.25367  -1.73354   1.45028   0.120571  -0.0513218  0.713384 
H  2.52641  -3.62034   0.464364  0.349423  -0.860271   1.03996  
36
Energy=-232.125147119 Properties=species:S:1:pos:R:3:forces:R:3
C  6.25051  -1.32307     2.11445   0.183839   0.734248   0.761218 
N  5.92585  -0.657258    0.891585 -0.0390517  0.11993    0.37521  
C  6.88607  -0.449176   -0.160823 -0.299635   0.862269   0.777121 
C  4.59341  -0.559527    0.58227  -0.804971   1.23353    0.624287 
C  3.96356  -1.30643    -0.360506 -0.323413  -0.268025  -0.943134 
C  2.59837  -1.18546    -0.526621 -0.641332  -0.0219234 -0.908315 
C  1.79998  -0.279803    0.151439  0.879558  -0.109938   1.91774  
C  0.360978 -0.153757    0.336607 -1.25844   -0.0702904 -2.70643  
C -0.278535  0.796933   -0.385775  0.0766295 -0.449615  -0.855156 
C -1.66102   0.893684   -0.801458 -0.943193  -1.27196    2.37949  
C -2.27693   1.91044    -1.54076   2.07462   -0.460482   0.756577 
C -3.61533   1.98071    -1.62543  -1.4209    -0.242628  -0.382882 
C -4.41469   1.03471    -1.01779  -0.512617  -0.749367   0.239417 
N -5.84777   1.07136    -1.20944  -0.311814   0.645312   0.103686 
O -6.46439   0.0553583  -1.44398   0.515578  -0.342838   0.158566 
O -6.37954   2.16371    -1.12963   0.239605   0.125664  -0.0778815
C -3.85881  -0.00390407 -0.266502  0.0579624  0.397534  -0.772039 
C -2.49381  -0.0917651  -0.179251  0.128851   0.0747428 -0.523767 
C  2.46714   0.497239    1.09891   0.624025  -0.112931   0.0927354
C  3.82139   0.401031    1.26841   0.061773  -1.2019    -0.16646  
H  6.26808  -2.37266     1.94516  -0.0450448 -1.31475    0.120472 
H  7.25812  -1.00262     2.32714   0.441103   0.0386754  0.618943 
H  5.58049  -1.12153     3.01629   0.662298   0.0961227 -1.43056  
H  7.57566  -1.24124    -0.421321 -0.22197   -0.500704  -0.0712369
H  7.47428   0.409173    0.167342  0.53373    0.158093  -0.104715 
H  6.26942  -0.0890279  -0.967857  0.249407  -0.210316  -0.728599 
H  4.54851  -1.97434    -0.980873 -0.251693  -0.145044   0.0416984
H  2.18793  -1.77029    -1.31583  -0.587105  -0.505802  -0.323841 
H -0.249088 -0.957417    0.702822  0.411074  -0.298404   0.565512 
H  0.319917  1.47169    -0.927311  0.959377   0.973659  -0.348047 
H -1.66289   2.65537    -1.99265   0.306712   0.352125  -0.28016  
H -4.08306   2.69787    -2.24783  -0.35566    0.722947  -0.342941 
H -4.52933  -0.706171    0.158602 -0.278167  -0.573988   0.372003 
H -2.04152  -0.974562    0.290155 -0.381436   0.688072  -0.0826586
H  1.87541   1.09159     1.75374  -0.146805   0.65413    0.262269 
H  4.32894   0.878822    2.04843   0.417112   0.973847   0.881868 
36
Energy=-232.393197003 Properties=species:S:1:pos:R:3:forces:R:3
C  0.920728  -4.20185   -3.55798  -0.857929   0.127292   0.386034  
N  2.11603   -3.80178   -2.8827   -0.347093  -0.367847  -1.11983   
C  3.41386   -4.20098   -3.36062   0.088292   0.505625   1.13261   
C  2.01182   -2.74406   -2.01609  -0.233119  -0.44144    1.48561   
C  2.44257   -1.48412   -2.28141   0.55427    0.938889  -0.156622  
C  2.20604   -0.475946  -1.36838   0.775375   0.45728   -0.286386  
C  1.61954   -0.659259  -0.12749   0.147498  -0.9354    -0.999491  
C  1.36892    0.357705   0.823637 -0.932276   1.84461    0.907462  
C  0.915148   1.60575    0.557016 -0.589786  -0.365958  -0.491223  
C  0.435161   2.65935    1.42356   0.809504  -1.18169    2.32338   
C  0.402947   4.03043    1.1428    0.535828  -1.92838   -1.0934    
C  0.191504   4.92494    2.12187  -0.851601   0.826447   1.08677   
C -0.0346658  4.51526    3.41961  -0.294475  -0.312184   0.351378  
N -0.365613   5.49721    4.42849   0.416453   0.545171   0.731112  
O -1.45654    6.02386    4.43071  -0.0165785 -0.342789  -0.51464   
O  0.497907   5.76222    5.24487   0.0174167 -0.332985  -0.195442  
C -0.0151402  3.16079    3.76191  -0.170251   0.809908  -0.440302  
C  0.191206   2.23723    2.77044  -0.212875   0.0681961 -0.589029  
C  1.20517   -1.9645     0.139434 -0.0274705 -0.0749991 -0.0972196 
C  1.44271   -2.97919   -0.747117 -0.37782    0.806467  -1.03609   
H  1.19273   -4.64785   -4.48411   0.107159  -0.316279  -0.877268  
H  0.511514  -4.97253   -2.9241   -1.01452   -0.482263  -0.00390395
H  0.126771  -3.40891   -3.76705   1.18507   -0.625523   0.468233  
H  3.50963   -4.66813   -4.33189  -0.40623    0.353413  -0.195835  
H  3.80434   -4.89726   -2.61686   0.27936   -0.422034   0.00632951
H  3.97313   -3.28931   -3.22889   1.01608    0.109902  -0.632104  
H  2.98243   -1.29462   -3.20106  -0.179627   0.268319   0.00285147
H  2.61494    0.471764  -1.62912   0.0218007  0.785905  -0.013402  
H  1.40383    0.0802426  1.85996   0.343861  -0.288763   0.305518  
H  0.67339    1.82499   -0.443081  0.303722   0.246089  -1.48088   
H  0.599454   4.35106    0.145438  0.0755287  0.166412  -0.50608   
H  0.085923   5.95509    1.90256   0.113036   0.835987  -0.220895  
H -0.214057   2.91446    4.77347  -0.0911322 -0.416168   0.619153  
H  0.07397    1.1701     2.99785   0.271577   0.639429  -0.122306  
H  0.610008  -2.1249     1.00675  -0.0716533 -0.33805    0.674745  
H  1.03997   -3.9376    -0.630673 -0.387386  -1.16259    0.591167  
36
Energy=-232.070790689 Properties=species:S:1:pos:R:3:forces:R:3
C -3.96659   1.73905    0.84783   -0.800564   0.225407   1.22609  
N -3.38232   0.670665   1.59647    1.62787   -0.215803   0.583361 
C -4.0794   -0.241963   2.47456   -2.11293    1.19941   -1.46013  
C -2.1085    0.290485   1.25959    1.50224    1.13932    0.691272 
C -1.7959   -0.842866   0.580477   0.0502121 -1.02332   -0.187117 
C -0.485293 -1.08125    0.217893  -0.0803057 -0.88797    0.318464 
C  0.587005 -0.278255   0.568281  -2.16853    0.759168  -0.458634 
C  1.88873  -0.527307   0.0465434  2.7832     0.377346  -0.764819 
C  2.54632   0.0341252 -0.996046  -1.63366   -0.29281    1.30981  
C  3.91771  -0.105725  -1.39481    1.78739    0.261515   0.666893 
C  4.44869  -1.343     -1.7781    -1.65169    0.853496   0.805665 
C  5.77072  -1.49406   -1.95941    1.57834    0.0258542 -0.548459 
C  6.63331  -0.428122  -1.80826    0.264685   0.391597   0.253633 
N  8.03893  -0.606437  -2.09795    0.666211   0.171309  -0.307384 
O  8.70073  -1.37908   -1.44029   -0.484964  -0.174622   0.185972 
O  8.50166   0.0430643 -3.01795   -0.411503   0.123045   0.179462 
C  6.16336   0.831324  -1.42736    0.0312183 -0.901142  -0.613859 
C  4.81524   1.00084   -1.24738   -1.20113   -0.268102  -0.37438  
C  0.251338  0.869372   1.28723    0.213451  -0.0267709 -0.359909 
C -1.03976   1.11584    1.66711   -0.386192  -0.562421  -1.16989  
H -3.3853    1.90374   -0.027152   0.535963   0.194472  -0.621377 
H -4.93221   1.36864    0.541917  -0.761429   0.316541  -0.251763 
H -4.08679   2.73853    1.38581    0.115351  -1.11759   -0.238559 
H -3.62558  -1.10345    2.94643    0.742411   0.61178   -0.196142 
H -4.87192  -0.602143   1.81683   -0.747141  -0.81025    0.272884 
H -4.55171   0.457131   3.14497   -0.347637  -0.343433   1.12849  
H -2.58116  -1.55216    0.349431   0.142651   0.0132991 -0.241845 
H -0.316152 -2.01185   -0.270699   0.353089  -0.450276  -0.564794 
H  2.49066  -1.08606    0.737664   0.389376  -0.721151   0.0908133
H  2.0251    0.751766  -1.56176   -0.823744   0.789223  -0.745611 
H  3.78755  -2.17358   -1.87388   -0.326246  -0.364027  -0.108258 
H  6.16787  -2.40389   -2.32675    0.307602  -0.827832  -0.10455  
H  6.87771   1.61023   -1.34665    0.257638   0.673377   0.134479 
H  4.41832   2.01058   -1.08277    0.11484   -0.616637   0.225582 
H  1.01424   1.59486    1.44159    0.465841   0.382968   0.447669 
H -1.33934   2.02061    2.09832    0.0080823  1.09503    0.796934 
36
Energy=-232.202312395 Properties=species:S:1:pos:R:3:forces:R:3
C  2.62887    4.51388  -3.21873   0.421044  -0.215426  -0.73222  
N  3.35686    3.8569   -2.17826  -0.415244  -1.26975    0.73034  
C  4.52445    4.36264  -1.49556  -0.344625   1.64968   -2.06675  
C  2.71617    2.82649  -1.53919  -0.0456483 -1.72138   -0.790394 
C  2.18379    2.90402  -0.29261  -0.0398019 -0.02139    0.979034 
C  1.48284    1.8297    0.217767  0.0691095 -0.529422   1.08444  
C  1.33917    0.608888 -0.419714  0.065753   0.892373  -1.99798  
C  0.534093  -0.573905 -0.196948 -0.278025  -0.881568   3.25089  
C  0.92357   -1.38707   0.813842 -0.382035   0.57604   -0.792582 
C  0.212195  -2.48854   1.39186  -0.892049  -0.443013   1.02439  
C -0.435322  -3.44074   0.595786  0.692747   1.59358   -0.145179 
C -1.23071   -4.36991   1.15027  -0.401374  -1.23186    0.5748   
C -1.4012    -4.43238   2.51781  -0.17138   -0.285983   0.533077 
N -2.18378   -5.50942   3.08259  -0.25309    0.266359   0.428681 
O -2.40043   -6.50552   2.42811   0.218798   0.11375   -0.439816 
O -2.60324   -5.35884   4.21562   0.17313    0.181613   0.0382623
C -0.781219  -3.51005   3.3646   -0.097266  -0.451785  -0.766361 
C  0.0398493 -2.5619    2.81196   0.835619   0.245035  -0.75369  
C  1.91339    0.537885 -1.6893    0.123888   0.62692   -0.317562 
C  2.62308    1.58721  -2.20626  -0.774539   0.817993   0.483876 
H  2.03987    5.29056  -2.79391  -0.959908   0.929285   0.245848 
H  3.39517    4.97012  -3.82522   0.0298362  0.266218  -0.765304 
H  1.94841    3.87093  -3.87174   1.15295    0.409779   1.1274   
H  4.60591    4.38967  -0.416954 -0.445856  -0.527638  -0.0170399
H  4.55137    5.3918   -1.8569    0.534299   0.480024   0.353146 
H  5.32427    3.85275  -2.007     1.00583   -0.278137   0.536532 
H  2.33417    3.805     0.289392 -0.308169  -0.087446   0.0616589
H  1.13722    1.95227   1.2172   -0.585154  -0.0843788  0.607402 
H -0.473784  -0.702008 -0.543269 -0.007896   0.165089  -0.721868 
H  1.82002   -1.14337   1.3075    1.06785    0.305051   0.533764 
H -0.323319  -3.38122  -0.462544  0.124461  -0.0115079 -0.49296  
H -1.65732   -5.14007   0.562637 -0.505875  -0.532287  -0.493603 
H -0.940623  -3.62611   4.40605   0.0083922  0.114325   0.71073  
H  0.63836   -1.92005   3.47079  -0.457197  -0.0954083 -0.448012 
H  1.69535   -0.318814 -2.28151   0.252826  -0.576099  -0.376452 
H  2.95977    1.60889  -3.19645   0.588588  -0.388637  -1.1865   
36
Energy=-232.294744743 Properties=species:S:1:pos:R:3:forces:R:3
C  2.6802    -5.17453   1.3059     -0.374873  -0.367041   0.423886 
N  2.1395    -4.72679   0.0603831   1.39927   -1.26057    0.330322 
C  1.80104   -5.68139  -0.964072   -1.21814    1.22041   -0.338121 
C  1.66379   -3.44249  -0.00959796  1.02991    0.852042  -0.568376 
C  0.348444  -3.10594  -0.00814247 -1.10246    0.18383   -0.541202 
C -0.0148566 -1.77411   0.00687015 -0.914258  -0.0844771 -0.553626 
C  0.874077  -0.714745 -0.0634377   0.880927   0.274707   1.77068  
C  0.580074   0.6666    0.294559   -0.655682   0.223992  -1.86159  
C  1.40146    1.71395   0.0435582   0.113651   0.0904802 -1.1467   
C  1.08885    3.10514  -0.201907   -2.06827   -0.32124    1.99979  
C  1.93791    4.13576  -0.622163    0.246839  -2.08972    0.445297 
C  1.53991    5.41705  -0.564517   -0.560382   1.13671   -0.38725  
C  0.274658   5.7472   -0.1249     -0.997861   0.388036   0.271505 
N -0.168174   7.1235   -0.164374    0.626162   0.118998   0.0437152
O -1.33824    7.40072  -0.0175399  -0.243559  -0.495277   0.0984346
O  0.691536   7.96448  -0.354173    0.181918   0.0163287 -0.0742669
C -0.618091   4.76318   0.307347    0.538124   0.0534674 -0.544905 
C -0.227166   3.45096   0.245623    0.0687516  0.109153  -0.501161 
C  2.22077   -1.07856  -0.0893125   0.245536  -0.496554   0.0990208
C  2.59978   -2.39291  -0.11819    -0.865832  -0.179937   0.744659 
H  3.71875   -5.34953   1.15966     1.18424   -0.502135   0.181118 
H  2.57435   -4.33435   1.97381    -0.022303   0.0263051  0.610134 
H  2.22786   -6.10821   1.78179     0.108649   1.0723    -0.789784 
H  2.32598   -6.624    -1.0458      0.118753   0.164846   0.698755 
H  1.90395   -5.15983  -1.91687     0.173823  -0.081881  -0.253904 
H  0.740976  -5.7565   -0.785489   -0.828114  -1.35839   -0.638837 
H -0.39645   -3.8917   -0.036859   -0.130644   0.222185   0.197909 
H -1.06298   -1.59347  -0.0393919  -0.695297   0.38418    0.268986 
H -0.465745   0.89569   0.371653   -0.357569  -0.263044   0.461516 
H  2.38881    1.49144  -0.243361    1.2446    -0.26784   -0.129488 
H  2.92372    3.88564  -0.941182    0.493283  -0.121835  -0.222353 
H  2.14585    6.1919   -0.95556     0.574413   0.630124  -0.130344 
H -1.58003    5.08431   0.615648   -0.680447   0.0376139  0.265771 
H -0.961423   2.66175   0.451171    0.5302     0.60853    0.154186 
H  2.94256   -0.304     0.016762    0.589115   0.138985  -0.214236 
H  3.59562   -2.69656  -0.0161742   1.36752   -0.0632683 -0.169543 
36
Energy=-232.339795631 Properties=species:S:1:pos:R:3:forces:R:3
C  0.779257   5.44977   1.32956    0.0658222  -0.19717   -0.338278 
N  0.815612   4.36471   2.26024    0.667677   -0.712613   0.496892 
C  0.42923    4.43964   3.65153   -2.04597     1.36059   -1.38183  
C  0.958518   3.10364   1.74069    1.74061    -0.641413  -0.460545 
C -0.0466109  2.19812   1.62604   -0.776029   -0.722358   0.111607 
C  0.192713   0.988305  1.00551   -0.592782   -0.579597   0.557422 
C  1.43033    0.570363  0.546119   0.269081    1.20958    0.647819 
C  1.76418   -0.652699 -0.0861474 -1.07108    -1.57715   -1.27253  
C  0.852376  -1.45877  -0.680689   1.34985     1.75859   -0.22614  
C  1.1713    -2.5802   -1.526      0.1475     -2.312      0.886907 
C  1.30472   -2.63659  -2.91838   -0.744284    1.5049     1.64369  
C  1.49888   -3.81077  -3.54052    0.592211   -1.23335   -0.533362 
C  1.60764   -4.98383  -2.82274    0.0738162  -0.840767   0.570331 
N  1.91387   -6.22249  -3.50376   -0.148358    0.154337  -0.583093 
O  2.10556   -7.24138  -2.87718   -0.0732876   0.236572   0.471194 
O  1.9675    -6.17401  -4.71914    0.00341172  0.110791  -0.0400369
C  1.48347   -4.99177  -1.4311     0.230392    0.333036  -0.748057 
C  1.29354   -3.79893  -0.783332   0.306423    0.668657  -0.147638 
C  2.45748    1.50293   0.694029  -0.0571768   0.347961   0.0174755
C  2.24271    2.70138   1.31818   -1.17003     0.0578519 -0.71679  
H  0.479066   6.32491   1.85361   -0.340532    0.833491   0.299279 
H  1.80905    5.57455   1.03435    0.395462    0.48153   -0.7979   
H  0.11951    5.34827   0.403673   0.587026   -0.341665   1.18961  
H  0.856222   3.84502   4.44832    0.766755   -0.0731827 -0.644172 
H -0.637819   4.21665   3.60546   -0.621801   -0.150639   0.937752 
H  0.498924   5.50696   3.78284    0.147326    0.358394   1.15495  
H -1.01866    2.4346    2.04113   -0.0643079  -0.139214  -0.27127  
H -0.633002   0.316398  0.996804  -0.476683   -0.552273  -0.252934 
H  2.79431   -0.910993 -0.241973   0.360109    0.0793113  0.316724 
H -0.140263  -1.1127   -0.720764  -1.18143     0.10961    0.105384 
H  1.19888   -1.73518  -3.47732    0.034752    0.464225  -0.263101 
H  1.68074   -3.8495   -4.58258   -0.0409368  -0.0392607 -0.859951 
H  1.59511   -5.92479  -0.940688   0.025557   -0.53555    0.498973 
H  1.33077   -3.77147   0.31307   -0.311504    0.0873478 -0.590849 
H  3.38512    1.29414   0.216452   0.73879    -0.13191    0.0834458
H  2.95706    3.46537   1.33646    1.21363     0.623341   0.139014 
36
Energy=-232.322876395 Properties=species:S:1:pos:R:3:forces:R:3
C -3.40413   -2.45308   2.10521  -0.0952639  -0.823204   0.577442  
N -2.29219   -1.88665   2.80287   1.2079      0.401169   0.320578  
C -2.05992   -1.98516   4.22613  -1.98268    -1.83064   -0.325315  
C -1.20593   -1.48629   2.06775  -0.173615    1.59299   -0.903527  
C -0.0334333 -2.16653   1.99081   1.08231    -0.324124   0.346468  
C  0.96306   -1.71511   1.14867   0.911216   -0.230489   0.3882    
C  0.900424  -0.544755  0.41128  -1.29711    -0.12689   -1.26157   
C  1.70433   -0.14998  -0.742191  1.74788     0.562409   1.08769   
C  2.02267    1.14631  -0.972214 -0.411894   -0.808264   0.178016  
C  3.06639    1.66982  -1.80278   1.1624      0.366421  -0.06569   
C  3.30863    1.1593   -3.08356  -0.827985   -0.426622   1.44983   
C  4.38783    1.54721  -3.78234   0.996899    0.652436  -0.892719  
C  5.26367    2.48316  -3.27241   0.556449    0.79323    0.292138  
N  6.36114    2.96189  -4.0837    0.219966   -0.536405  -0.30888   
O  6.72565    4.1148   -4.01024  -0.332072    0.129986   0.503806  
O  6.87733    2.1519   -4.83193  -0.18587    -0.164474  -0.0383286 
C  5.07521    3.02915  -2.0002   -0.430093   -0.319513  -0.790883  
C  3.97303    2.64791  -1.28018  -1.14739    -0.189644   0.0605962 
C -0.301581   0.155084  0.520901 -0.371267   -0.107488   0.291634  
C -1.29522   -0.269335  1.36027   0.29193    -1.11107   -0.315853  
H -4.16178   -1.70895   2.05176  -1.17061     0.540365  -0.072245  
H -3.04485   -2.6357    1.10483  -0.130474   -0.365438  -0.39072   
H -3.87174   -3.40398   2.52944   0.918352    1.01453   -0.215194  
H -1.11726   -1.75694   4.70578   0.0137973   0.486161  -0.774595  
H -2.27436   -3.04075   4.39985   0.136228   -0.471048   0.959405  
H -2.91359   -1.44771   4.60516   0.00859127  0.524854   1.10276   
H  0.107083  -3.04565   2.60768   0.115443   -0.0732562 -0.25447   
H  1.8669    -2.27675   1.18009   0.647022   -0.38464   -0.368135  
H  2.37767   -0.880082 -1.14929  -0.0901682  -0.467691  -0.329538  
H  1.50646    1.87351  -0.414161 -0.518602    0.860099   0.724468  
H  2.64612    0.4196   -3.47096  -0.370093   -0.263205  -0.222249  
H  4.53217    1.22663  -4.78077   0.221438   -0.409463  -0.752121  
H  5.77572    3.756    -1.67699   0.335222    0.486559   0.417343  
H  3.7387     3.16684  -0.342079  0.170028   -0.544891  -0.31826   
H -0.459316   0.970669 -0.144028 -0.208727    0.629582  -0.102647  
H -2.24758    0.163279  1.37326  -0.999151    0.937656   0.00257073
36
Energy=-233.766080575 Properties=species:S:1:pos:R:3:forces:R:3
C  2.42617   -4.48916   -3.36115   -0.117169    0.404066    0.0499261
N  1.58236   -4.37282   -2.20461   -0.166201   -0.551168   -0.317537 
C  0.900416  -5.53913   -1.7036     0.211095   -0.111454    0.391124 
C  1.53518   -3.20095   -1.5005    -0.0171339   0.847323    0.656954 
C  1.19382   -1.97875   -2.11333   -0.0274935  -0.337464   -0.104612 
C  1.10802   -0.811079  -1.40862    0.319282    0.258387    0.743116 
C  1.44145   -0.737249  -0.0361731 -0.294724   -0.446338   -0.281506 
C  1.39686    0.473409   0.74665    0.0570292  -0.375291   -0.242985 
C  1.08234    1.70389    0.310023   0.0544471  -0.261929   -0.422001 
C  0.977895   2.88527    1.10128   -0.30411     0.542462    0.351788 
C  1.13987    2.96685    2.4942    -0.0416528   0.329947    0.379281 
C  0.943789   4.14663    3.18886   -0.0262509   0.200759   -0.828315 
C  0.548563   5.29398    2.4756     0.320208   -0.176695    0.90253  
N  0.398713   6.52575    3.20905   -0.222115   -0.023564    0.205616 
O  0.715416   6.53757    4.39108   -0.028439   -0.144144   -0.475813 
O -0.0581422  7.49482    2.62804    0.116139   -0.192407   -0.119222 
C  0.33288    5.23336    1.10649    0.112237    0.0128465   0.184543 
C  0.573236   4.05312    0.44033   -0.205146    0.370426    0.273887 
C  1.76541   -1.9626     0.575833   0.141505    0.0869579  -0.0524075
C  1.80828   -3.15301   -0.116263  -0.157531    0.589165   -0.703575 
H  3.30618   -5.04157   -3.0713     0.587879   -0.384282   -0.0532304
H  2.73938   -3.48967   -3.65394    0.0145158   0.00549009 -0.130164 
H  1.97319   -4.98761   -4.2152    -0.317335   -0.0376144   0.0369454
H  1.46378   -6.49343   -1.72189    0.0346857   0.62395    -0.235279 
H  0.640299  -5.33658   -0.671844  -0.106526   -0.111186    0.258576 
H -0.0376038 -5.67024   -2.23726   -0.157792   -0.209044   -0.299749 
H  0.924669  -1.94964   -3.15699    0.0651985  -0.177417   -0.133387 
H  0.782537   0.0797242 -1.90936   -0.0252965   0.177276   -0.171852 
H  1.64771    0.352932   1.78141    0.0661394  -0.133648    0.37306  
H  0.853045   1.84834   -0.740614   0.0231022  -0.0230542   0.0866826
H  1.40304    2.11088    3.08233    0.132219   -0.35103    -0.0365925
H  1.09491    4.22468    4.2534    -0.0184619  -0.080151   -0.0135716
H -0.0141357  6.12631    0.620488  -0.00277435  0.0916101  -0.247884 
H  0.396736   4.01718   -0.611215  -0.0214439  -0.0138331  -0.48201  
H  2.03604   -1.97768    1.62136   -0.0103705   0.0761744   0.0734019
H  2.14547   -4.04023    0.363144   0.0122836  -0.475126    0.384263 
36
Energy=-233.243731445 Properties=species:S:1:pos:R:3:forces:R:3
C  3.73334   -4.10189   3.04085   0.672584   -0.379982  -0.386882 
N  3.26717   -4.1268    1.68153  -0.221665   -0.592079   0.0840943
C  3.30332   -5.33718   0.899896 -0.126585   -0.0962644  0.0784893
C  2.59765   -3.04045   1.18874  -0.863684    1.05743   -0.478724 
C  3.18005   -1.7575    1.16225   0.13511    -0.448014   0.0289891
C  2.53154   -0.67536   0.637047 -0.923734    0.237705  -0.172194 
C  1.20037   -0.754757  0.165963  0.37012    -0.647723   0.310154 
C  0.446692   0.363658 -0.346243  0.433284   -0.0494059 -0.0801794
C  0.778756   1.66258  -0.267594  0.667485   -1.22889   -0.633267 
C  0.123796   2.71403  -0.988942 -0.519347    1.36834    0.211978 
C -0.419785   2.75126  -2.28365  -0.00290776 -0.174506   0.187921 
C -1.01955    3.88717  -2.79635   0.106634    0.697731   0.849601 
C -1.06499    5.04656  -1.99942   0.01403    -0.720695  -0.541212 
N -1.72825    6.21024  -2.53208  -0.681503    0.81757   -0.308921 
O -2.86439    6.44749  -2.14407   0.773431   -0.341794   0.01764  
O -1.14796    6.88915  -3.36137  -0.0029006  -0.507468   0.366556 
C -0.493409   5.0559   -0.735344 -0.383603    0.142192  -0.389036 
C  0.0622639  3.89776  -0.24095  -0.00560383  0.510112  -0.490675 
C  0.628457  -2.04074   0.178526 -0.00899185  0.195642   0.0794843
C  1.29208   -3.14685   0.662291  0.731823    0.597457   0.236785 
H  4.5234    -3.36874   3.08414   0.443641    0.383072   0.401205 
H  4.16939   -5.07682   3.24621  -0.00132548 -0.0237149  0.219964 
H  3.003     -3.86615   3.81161  -0.393712   -0.0174173 -0.174844 
H  2.3925    -5.9685    0.884212  0.193001    0.282424   0.292727 
H  3.51707   -5.05196  -0.122924 -0.058091    0.0343728 -0.359917 
H  4.14575   -5.93748   1.23428  -0.0370979  -0.154773   0.123709 
H  4.19289   -1.61239   1.50228   0.0761218  -0.147994   0.130533 
H  3.04294    0.265779  0.58292   0.134133    0.229028   0.0438345
H -0.460855   0.103661 -0.853113 -0.344171   -0.109829  -0.220592 
H  1.67999    1.94539   0.266326 -0.228504    0.0691781  0.0733543
H -0.374411   1.90474  -2.93876   0.0919903  -0.441055   0.0275831
H -1.46537    3.91492  -3.7775    0.0907032  -0.128921  -0.0275666
H -0.514363   5.98114  -0.189933  0.0429513   0.0459876  0.309639 
H  0.50507    3.91961   0.729429  0.135169   -0.0141258  0.433968 
H -0.38805   -2.17212  -0.162129 -0.0691283   0.0759375 -0.0540176
H  0.791681  -4.08207   0.737599 -0.239657   -0.519522  -0.190181 
36
Energy=-232.246937354 Properties=species:S:1:pos:R:3:forces:R:3
C  4.27163   -4.24423   2.73965   0.14217    0.656512    0.0207589
N  3.74528   -3.9456    1.4369    1.35057   -1.01944    -0.216797 
C  3.79658   -4.95163   0.406142 -0.660437  -0.344352   -0.0789801
C  3.08768   -2.76873   1.20495  -0.673858   1.11299    -0.217596 
C  3.6935    -1.51906   1.44406   0.0187866 -0.650393    0.0208057
C  3.05626   -0.339581  1.17912  -1.41854    0.731512   -0.257196 
C  1.71574   -0.295781  0.730416  0.755966  -1.62234    -1.5805   
C  0.89124    0.819748  0.267111  0.257257   1.44876     0.236059 
C  0.510522   1.28446  -0.934033 -0.833275  -3.11317     0.578811 
C -0.52948    2.26961  -1.22872   0.528616   1.94045     0.0677839
C -1.90372    2.30739  -1.5171    0.563123  -0.519258    0.117651 
C -2.55787    3.48663  -1.82426   0.885553   0.806321    0.22315  
C -1.81421    4.68092  -1.86906  -0.638871  -0.856626    0.0602142
N -2.53074    5.8999   -2.14927  -0.0916521  1.17016    -0.408486 
O -2.36416    6.43563  -3.23687   0.0920014 -0.57712     0.612408 
O -3.2457     6.3621   -1.27716   0.278449  -0.564237   -0.247007 
C -0.446457   4.66875  -1.63718  -0.586703   0.393605   -0.176676 
C  0.166638   3.48418  -1.29748  -0.649565   0.671443   -0.354451 
C  1.12011   -1.54555   0.476832  0.187473  -0.0208502   0.170596 
C  1.77127   -2.73967   0.695823  0.784514   0.375984    0.602625 
H  3.44164   -4.34526   3.42119  -0.358175  -0.176015    0.612033 
H  4.86397   -3.3893    3.0575    0.270466  -0.00129314  0.339399 
H  4.87903   -5.14437   2.80183  -0.0506847  0.0777383  -0.405351 
H  4.46767   -5.81579   0.582967 -0.217149   0.843662    0.280439 
H  2.78879   -5.33788   0.314655 -0.401368  -0.664248   -0.352095 
H  4.04186   -4.50193  -0.552749  0.246175   0.100198   -0.108048 
H  4.71471   -1.46571   1.78582   0.0704911 -0.141059    0.0896341
H  3.5842     0.583432  1.31887   0.130381   0.296253    0.0625936
H  0.64191    1.39702   1.13473  -0.671251   0.62824     0.359308 
H  0.779178   0.726513 -1.82499   0.253608  -0.155926   -0.028921 
H -2.50145    1.41838  -1.53157   0.015141  -0.440097    0.13001  
H -3.61763    3.52847  -2.01753   0.0218139 -0.171609    0.0102383
H  0.0794407  5.60069  -1.73145   0.277091   0.0948553   0.083341 
H  1.22006    3.48645  -1.12871   0.41991    0.0440319   0.134188 
H  0.0954741 -1.58529   0.137518 -0.0265647  0.103348   -0.0922147
H  1.25482   -3.66165   0.577794 -0.271465  -0.458039   -0.287728 
36
Energy=-232.612824431 Properties=species:S:1:pos:R:3:forces:R:3
C -2.76922   3.95206   -0.949046  -0.470606    0.0987867 -0.652275 
N -2.58194   2.72137   -1.66685   -0.101994   -0.210731   0.219199 
C -3.24188   2.47224   -2.92355    0.129029    0.161428   0.0319307
C -1.62813   1.84469   -1.22762    1.21609    -0.976187   0.30782  
C -1.64049   1.32823    0.0834821 -0.376792    0.200414  -0.58038  
C -0.712855  0.42337    0.517239   1.51959    -0.749387  -0.210427 
C  0.370876  0.0131617 -0.293624  -0.338219    1.71281   -1.56615  
C  1.53777  -0.804808   0.014689   0.207018   -0.66967    1.48969  
C  2.74514  -0.5006     0.51805   -2.66421     0.943944   1.09561  
C  3.62164  -1.40311    1.24301    1.7319     -0.937115  -0.907866 
C  3.64811  -2.00988    2.50961   -0.376344    0.339042  -0.279767 
C  4.68451  -2.83468    2.90768    0.437335    0.0595151 -0.96851  
C  5.75485  -3.05262    2.01986   -0.499504   -0.136422   0.882957 
N  6.80381  -3.94537    2.44484    0.558951   -0.289549  -0.311527 
O  7.87825  -3.8917     1.86145   -0.577423    0.157788   0.161623 
O  6.56603  -4.73802    3.33956   -0.118982    0.417837  -0.182895 
C  5.78144  -2.42854    0.781117   0.245183   -0.285321   0.276055 
C  4.71628  -1.64385    0.401411   0.785402   -0.434771   0.526149 
C  0.370175  0.51798   -1.60746   -0.135345    0.1513     0.259959 
C -0.587832  1.39393   -2.06879   -0.568611    0.127978   0.843044 
H -3.82411   4.17156   -1.00001   -0.545339    0.378163   0.169322 
H -2.23718   4.74001   -1.47713    0.203927    0.462529   0.0497733
H -2.46779   3.95398    0.0960278  0.166554   -0.420043  -0.19659  
H -2.79515   2.92186   -3.83278    0.00415239  0.125571   0.445604 
H -3.26196   1.39917   -3.06953    0.0852491  -0.259639  -0.102044 
H -4.27803   2.79104   -2.84215   -0.12886     0.24806   -0.0646837
H -2.43417   1.59071    0.764435  -0.0903473   0.160878  -0.0390627
H -0.803588  0.0128964  1.50389    0.0763454  -0.0553222  0.343318 
H  1.28427  -1.83949   -0.100779   0.0993602  -0.781563   0.23049  
H  3.02867   0.542182   0.615512  -0.0554844   0.0922858 -0.0174246
H  2.87412  -1.84254    3.23125   -0.434459    0.180973   0.0137091
H  4.69775  -3.32767    3.86631   -0.0763208   0.0819847  0.0114974
H  6.64495  -2.59208    0.163393   0.0841025  -0.0012975 -0.257871 
H  4.75183  -1.16353   -0.550546  -0.0162125   0.140263  -0.433214 
H  1.17258   0.249614  -2.27882    0.0713111  -0.0710747  0.0309362
H -0.50096   1.82171   -3.03841   -0.0464489   0.0365481 -0.618003 
36
Energy=-232.498479117 Properties=species:S:1:pos:R:3:forces:R:3
C  4.28786     2.21169    4.24268   -0.0480972  0.120215  -0.369149 
N  3.95224     2.82338    2.98713   -0.56709    0.184142  -0.654484 
C  4.57903     4.04139    2.53613    0.545297   0.0868585  0.564104 
C  3.11868     2.18019    2.11378   -0.937     -0.779756  -0.923326 
C  1.82455     1.76727    2.48872    0.490193   0.464357   0.0455083
C  0.972834    1.15811    1.61069   -0.215704  -0.876013  -1.45579  
C  1.36619     0.823723   0.293988   2.19426    0.351198   0.536052 
C  0.677008    0.0472936 -0.727703  -1.49615   -0.656335   0.14151  
C  0.568485   -1.27739   -0.920293  -0.484614   1.2079     2.81481  
C -0.513558   -1.97288   -1.60292    0.262205  -0.561663  -2.13684  
C -1.82313    -2.39401   -1.31868    0.46707    0.296969   0.322799 
C -2.58486    -3.0951    -2.2358     0.726294   0.122215  -0.811893 
C -2.01756    -3.4129    -3.48422   -0.698509   0.127335   0.589497 
N -2.84135    -4.10052   -4.44662   -0.410809  -0.379491  -0.218617 
O -4.05278    -3.93665   -4.38989    0.679049   0.0702482  0.18679  
O -2.30139    -4.83165   -5.25857    0.10821    0.376138   0.243285 
C -0.709755   -3.05364   -3.77618   -0.391439  -0.245882  -0.172774 
C  0.00779089 -2.32409   -2.85565   -0.636073  -0.708836  -0.508269 
C  2.65295     1.25272   -0.0818001 -0.0979014 -0.0395081  0.299195 
C  3.50134     1.90991    0.782045  -0.558419  -0.0116941  0.836251 
H  5.35876     2.08413    4.26428    0.638041  -0.107746   0.243293 
H  3.83217     1.22477    4.27635   -0.0753231  0.0422201  0.0305511
H  3.9908      2.77413    5.12499   -0.178103   0.274267   0.0598011
H  4.31272     4.44829    1.54018   -0.166443  -0.855409   0.616698 
H  4.3236      4.79395    3.27207   -0.0502231  0.588844   0.192161 
H  5.65707     3.91181    2.59009    0.46715    0.127394  -0.232793 
H  1.44804     1.98542    3.47522    0.148004   0.0282844  0.140477 
H -0.0238502   0.920698   1.92764   -0.277274  -0.202577   0.0950197
H  0.0832024   0.697277  -1.3385    -0.643371   0.142716  -0.435506 
H  1.18323    -1.94855   -0.329609   0.0953542  0.0372603  0.146023 
H -2.28174    -2.2073    -0.368597   0.0733536  0.257003   0.382    
H -3.60074    -3.39587   -2.03655    0.0400725  0.0337649  0.101552 
H -0.31178    -3.36342   -4.72466    0.193303   0.0604202 -0.18699  
H  1.01483    -2.06013   -3.08885    0.395332   0.170611  -0.140177 
H  3.01934     1.02528   -1.07206   -0.0612995 -0.0485549 -0.0681518
H  4.49758     2.13597    0.486908   0.470651   0.30311   -0.272617 
36
Energy=-233.046549207 Properties=species:S:1:pos:R:3:forces:R:3
C  4.65515   -3.23711  -3.13075   -0.607824   0.0330652  0.0470832
N  4.60876   -3.11282  -1.70038    1.13965   -0.621994   0.200603 
C  5.6521    -3.69065  -0.891015   0.125772  -0.0380427  0.0320217
C  3.68407   -2.30195  -1.10147   -0.920381   0.933496   0.503825 
C  2.30056   -2.4739   -1.30689    0.613708  -0.332965   0.0267707
C  1.37009   -1.69175  -0.682464  -0.202606   1.32149    0.635674 
C  1.73732   -0.602883  0.142005   1.26105   -0.529457  -0.971941 
C  0.87915    0.401033  0.744397  -1.34754    0.421919   0.216022 
C  0.0841017  1.31357   0.16232    1.22156   -0.37369   -1.21162  
C -0.868724   2.25534   0.682345  -0.873467  -0.0268046  1.77154  
C -0.680238   2.98787   1.86599   -0.26177    0.0686868  0.146335 
C -1.7081     3.69308   2.4652    -0.649821  -0.123273  -0.655327 
C -2.98687    3.65482   1.87814    0.586664   0.206758   0.630845 
N -4.03689    4.42498   2.49635   -0.534398   0.42918    0.0174913
O -4.7871     5.0582    1.76569    0.412159  -0.551756   0.117437 
O -4.11485    4.44095   3.71251    0.32084   -0.146684  -0.380135 
C -3.21611    2.90068   0.736475   0.0920301  0.527225   0.173072 
C -2.16297    2.24109   0.144579   0.0886569  0.088821   0.0684364
C  3.11913   -0.444987  0.358056  -0.26336   -0.0467005 -0.0392009
C  4.06308   -1.2584   -0.229488  -0.668258  -0.569289  -0.563094 
H  4.70675   -2.2456   -3.55245    0.0949223  0.472968  -0.484197 
H  3.71702   -3.68729  -3.44706   -0.111242  -0.198907  -0.409282 
H  5.48392   -3.82151  -3.52405   -0.0056721 -0.0456766  0.414692 
H  6.42032   -3.01062  -0.471715  -0.291522  -0.0137123 -0.393554 
H  5.17102   -4.18837  -0.0579203 -0.0380056 -0.119561   0.451185 
H  6.14403   -4.46751  -1.47098    0.164436   0.0748232 -0.0598693
H  1.93783   -3.28237  -1.92115    0.124743  -0.0674363 -0.124679 
H  0.328345  -1.9043   -0.823149  -0.31861    0.0435341 -0.0989955
H  0.830454   0.293944  1.80944   -0.0491793  0.171769   0.643283 
H  0.141014   1.4544   -0.912023   0.0971138 -0.534535  -0.297059 
H  0.265959   3.01474   2.36781    0.407815  -0.129728  -0.0981626
H -1.56463    4.28167   3.35692    0.069432  -0.0563302  0.0249642
H -4.22114    2.8686    0.358505  -0.0921219 -0.0924819 -0.254964 
H -2.35344    1.65865  -0.728734  -0.0391249 -0.287345  -0.404928 
H  3.46963    0.37071   0.973183  -0.0705928  0.0715633  0.0544314
H  5.09902   -1.04901  -0.112491   0.52495    0.0410719  0.271295 
36
Energy=-232.330078551 Properties=species:S:1:pos:R:3:forces:R:3
C  5.30578    -1.51368  -3.72726   -0.245706   -0.204661    0.292741 
N  5.38974    -1.07652  -2.36161    0.76724    -0.540474    0.595633 
C  6.64954    -0.676604 -1.78496    0.20058     0.566948   -0.719573 
C  4.2556     -0.929034 -1.61112   -1.24543     0.0576414   0.78727  
C  3.35086    -1.99144  -1.41465    0.526271    0.270708   -0.0504933
C  2.23569    -1.86205  -0.635486  -1.20646     0.93594     0.994753 
C  1.87099    -0.628777 -0.0470337  1.44502     2.03452    -0.56158  
C  0.711973   -0.168314  0.724619  -0.960548   -1.59576     0.307627 
C -0.172023    0.837741  0.624363   0.524691   -1.24037    -2.86948  
C -1.54585     0.8845    1.12536    0.015843    0.713047    2.11703  
C -2.84815     0.598877  0.683136   0.597891    0.00236619 -0.308136 
C -3.96155     0.855146  1.46258    0.640389    0.275821    0.820133 
C -3.78008     1.44064   2.72971   -0.525164   -0.471699   -0.628658 
N -4.94695     1.65408   3.54855   -0.4748      0.205351    0.0674116
O -5.98587     1.09008   3.23202    0.632872    0.170012    0.0191997
O -4.85601     2.40342   4.50541    0.22502    -0.232758   -0.227659 
C -2.51036     1.7794    3.17438   -0.440037   -0.0164117   0.148161 
C -1.4209      1.47653   2.38963   -1.0307      0.270679    0.519758 
C  2.78557     0.425027 -0.231552   0.286217   -0.145611   -0.5831   
C  3.93684     0.2909   -0.976176  -0.156425   -0.894807   -0.339042 
H  5.24053    -0.636693 -4.35193    0.0195469   0.438075   -0.614317 
H  4.38279    -2.07707  -3.84329    0.0114789  -0.102829   -0.123252 
H  6.14124    -2.11931  -4.07116    0.124632   -0.0856487   0.288447 
H  7.29052    -1.45909  -1.3319    -0.656857   -0.0525358  -0.180065 
H  7.20426    -0.239163 -2.60602    0.578263    0.188951   -0.156003 
H  6.4943      0.118778 -1.0603     0.00518565 -0.154535    0.198234 
H  3.55666    -2.96532  -1.82903    0.0971189  -0.010969   -0.143697 
H  1.61303    -2.71875  -0.466452  -0.285754   -0.241548   -0.020216 
H  0.546662   -0.913485  1.47665   -0.881849   -0.501956    0.510175 
H -0.00455769  1.61573  -0.113179   0.181064    0.00548174 -0.264406 
H -3.03634     0.188015 -0.288261   0.232814   -0.199525   -0.356013 
H -4.96182     0.611537  1.14271    0.0685752  -0.00935594 -0.0921071
H -2.43429     2.26741   4.12834    0.16591     0.0509786   0.207818 
H -0.450396    1.74861   2.73933    0.390775    0.059704    0.207191 
H  2.56616     1.39654   0.186316  -0.0386049  -0.0161821   0.0539561
H  4.5542      1.13561  -1.16602    0.410932    0.471415    0.102252 
36
Energy=-232.696727629 Properties=species:S:1:pos:R:3:forces:R:3
C  4.19908  -4.58466   1.32622  -0.38698    -1.0171     0.254519 
N  2.80846  -4.35515   1.60745  -0.742772    1.11525    0.0663728
C  2.03741  -5.17742   2.50699   0.67357    -0.44773    0.297152 
C  2.22488  -3.20947   1.14046  -0.695456    1.41509   -0.515536 
C  2.20744  -2.89022  -0.232    -0.00327227 -0.521458   0.485227 
C  1.59354  -1.76652  -0.709331 -0.588467    1.48497    0.3494   
C  1.01199  -0.806671  0.151334  1.18064    -0.994338   1.14482  
C  0.460447  0.507235 -0.146935 -0.357857    0.989788  -1.23565  
C  1.05627   1.68877  -0.376333  1.15824    -1.11305    1.08268  
C  0.557164  2.96903  -0.796151 -1.73988     0.497165  -0.893997 
C -0.661824  3.51531  -0.361666 -0.0585566   0.103086  -0.21613  
C -1.22586   4.62517  -0.964115  0.773393    0.360242  -0.638156 
C -0.564245  5.20918  -2.06072  -0.499537   -0.376852   0.857245 
N -1.15139   6.39195  -2.63875  -0.372152    0.781154  -0.979872 
O -2.02543   6.25514  -3.48432   0.524041   -0.223538   0.681628 
O -0.728424  7.47782  -2.28188  -0.0215324  -0.660343   0.0905316
C  0.616038  4.66335  -2.54412  -0.402093    0.504328   0.249571 
C  1.16961   3.58131  -1.8982   -0.120306   -0.0833025  0.215442 
C  1.01656  -1.13726   1.51943   0.11841     0.0275045 -0.247227 
C  1.59128  -2.29112   2.00544   0.34425    -0.332344  -0.924647 
H  4.23007  -5.30816   0.526734  0.511187   -0.495826  -0.545047 
H  4.64206  -5.04106   2.20842   0.277788   -0.0131394  0.149317 
H  4.79274  -3.72196   1.03235  -0.497006    0.247796   0.158583 
H  0.993038 -4.88881   2.74019   0.874434    0.370147  -0.524975 
H  2.00806  -6.16132   2.055    -0.238358   -0.577183  -0.0712496
H  2.59273  -5.28202   3.43572  -0.0645313  -0.0556238  0.540587 
H  2.62887  -3.5706   -0.954501  0.151847   -0.121608   0.0860064
H  1.55348  -1.60176  -1.76832   0.0742572   0.15429   -0.30954  
H -0.597068  0.435397 -0.303974 -0.708066    0.254427  -0.112339 
H  2.12166   1.78636  -0.195492  0.305712   -0.515103  -0.154835 
H -1.21859   3.08162   0.444408  0.0696612  -0.315636   0.290166 
H -2.14565   5.06823  -0.617893 -0.023341   -0.112576   0.0771476
H  1.05288   5.12021  -3.4127    0.296679   -0.0680709 -0.105801 
H  2.07356   3.16616  -2.28386   0.419778   -0.216698  -0.140901 
H  0.593756 -0.445682  2.23325  -0.0498403   0.105319  -0.0310501
H  1.6532   -2.45909   3.0536   -0.183893   -0.149044   0.570559 
36
Energy=-231.898480292 Properties=species:S:1:pos:R:3:forces:R:3
C  4.36901    4.49789  -1.83245    0.338176   0.723357   0.489793 
N  3.37594    4.37714  -0.800525  -0.350908   0.138706  -0.608779 
C  2.72907    5.54428  -0.25673   -0.365393  -0.0448391 -0.229713 
C  2.92899    3.12953  -0.461465  -0.671215  -1.12414    0.396324 
C  3.80615    2.12247  -0.0117051 -0.120438   0.534705  -0.122398 
C  3.36188    0.886121  0.364443  -1.18599   -1.3081     0.1738   
C  2.00431    0.508377  0.243797  -2.23819    1.29745   -0.64981  
C  1.22731   -0.712027  0.50792    1.81451   -1.30722    0.768375 
C  0.0517492 -1.24159   0.132081  -2.3756     1.29902   -2.48832  
C -0.651577  -2.55151   0.0718032  2.32669   -0.348622   2.75237  
C -1.99189   -2.97122   0.0483643  0.192195   0.575793  -0.116738 
C -2.36954   -4.24564   0.430573   1.09898   -0.503808  -0.146718 
C -1.37817   -5.13975   0.876813  -0.711946   0.463428  -0.348771 
N -1.78013   -6.47813   1.2302    -0.397295  -0.93613    0.178224 
O -2.12139   -7.23042   0.327291   0.240799   0.738423   0.354755 
O -1.7885    -6.79634   2.40666    0.245647   0.357417  -0.394541 
C -0.0524314 -4.7391    0.957831  -0.292761  -0.438707  -0.125584 
C  0.294631  -3.47628   0.53436   -0.368331  -1.3778     0.245575 
C  1.12916    1.52192  -0.189615   0.340336   0.774942  -0.463647 
C  1.56117    2.78613  -0.525847   0.791914  -0.327425   0.119446 
H  5.31927    4.58545  -1.32953    0.900396   0.0972789 -0.115016 
H  4.18162    5.43066  -2.35935    0.036696   0.0557829 -0.235575 
H  4.43502    3.68592  -2.55314   -0.421575  -0.162727   0.227783 
H  2.5519     6.3871   -0.954342   0.329003  -0.587211   0.0582393
H  1.76398    5.2261    0.118184  -0.277618   0.0924306  0.121551 
H  3.28874    5.90595   0.602239   0.278286   0.278544   0.111377 
H  4.85717    2.33034   0.109385   0.0606015  0.130059  -0.132149 
H  4.06201    0.176236  0.759509   0.253547  -0.280803   0.0521662
H  1.86582   -1.29594   1.13999    0.228172  -0.996245   0.443327 
H -0.619017  -0.652794 -0.484904   0.204221   1.1611    -0.183695 
H -2.78369   -2.31315  -0.248016  -0.108743   0.441189  -0.117122 
H -3.39188   -4.58495   0.387245  -0.0211192  0.167333  -0.0377101
H  0.654719  -5.446     1.35053    0.298687  -0.0219657  0.0272825
H  1.31611   -3.17747   0.60844    0.328625  -0.0203351 -0.024335 
H  0.0789704  1.29989  -0.309564   0.0701827  0.0246558  0.0582842
H  0.881282   3.49412  -0.934746  -0.470537   0.434463  -0.0380506
36
Energy=-233.061272893 Properties=species:S:1:pos:R:3:forces:R:3
C  3.16558   4.72171   -2.78107   -0.872848     0.26884   -0.575579 
N  2.55038   3.50191   -3.22701   -0.320893    -0.0830558 -0.353141 
C  2.62542   3.0632    -4.5989     0.938617     0.341916  -0.144525 
C  2.00642   2.643     -2.31178   -0.470178    -0.980923   1.02195  
C  0.978654  3.04418   -1.43508    0.249736    -0.026956  -0.377226 
C  0.40478   2.18125   -0.544314  -0.148332    -1.39612    0.877256 
C  0.864807  0.853538  -0.383719   1.73515     -1.52063   -1.07941  
C  0.508285 -0.284511   0.477165  -1.65537      1.89046    0.427852 
C  1.06124  -1.44173    0.875575   0.576502     0.528122  -1.10634  
C  0.550198 -2.36694    1.83316   -0.342362    -0.159553   0.788923 
C -0.707883 -2.2812     2.45204   -0.249016    -0.215643   0.3861   
C -1.09559  -3.15392    3.45249    0.711108    -0.435327  -0.313277 
C -0.188926 -4.14417    3.87525   -0.927459     0.334709   0.141822 
N -0.632681 -5.06387    4.89267    0.356611    -0.435666   0.205397 
O  0.206587 -5.54585    5.64164   -0.139686     0.293581  -0.414014 
O -1.81652  -5.34955    4.94056    0.198044     0.363137  -0.122384 
C  1.07893  -4.22339    3.31763   -0.278261    -0.0123343  0.152269 
C  1.41921  -3.36346    2.2982    -0.113893    -0.113007   0.264633 
C  1.87959   0.451798  -1.27244    0.538274     0.649374  -0.447994 
C  2.43165   1.30097   -2.20627   -0.488629     0.630691   0.319448 
H  2.65988   5.02581   -1.87808   -0.0254058    0.186205   0.368746 
H  2.96598   5.46967   -3.54495    0.181265     0.358213  -0.0240075
H  4.23439   4.68875   -2.58206    0.234353    -0.385903  -0.0981888
H  1.68367   2.90282   -5.16086    0.135238     0.12104    0.828154 
H  3.17837   3.84213   -5.1095     0.0799709    0.127915  -0.414397 
H  3.23311   2.16386   -4.66029   -0.0290984   -0.31934   -0.255983 
H  0.570873  4.04054   -1.49414    0.0982377    0.128778  -0.0639681
H -0.416984  2.51899    0.0563823 -0.224934     0.130622   0.274069 
H -0.442846 -0.0109032  0.887832  -0.698329    -0.301375   0.779617 
H  2.01077  -1.74734    0.448628   0.094532     0.0924308  0.0978246
H -1.41509  -1.52068    2.18878   -0.0529273    0.261483  -0.283362 
H -2.07013  -3.11353    3.91164    0.000831778  0.076528  -0.0330386
H  1.74672  -4.96709    3.71123    0.231783    -0.10954   -0.084325 
H  2.39955  -3.42951    1.88257    0.423531    -0.0615916 -0.242989 
H  2.2815   -0.548172  -1.20091   -0.054645     0.074133  -0.0548942
H  3.25787   0.984959  -2.79635    0.308479    -0.301216  -0.445021 
36
Energy=-234.062020026 Properties=species:S:1:pos:R:3:forces:R:3
C  2.07758   4.43941   -3.54964  -0.459045   0.0891117   0.580822  
N  2.99835   3.4497    -3.06834   0.165498  -0.0959822  -0.0951988 
C  4.39714   3.59307   -3.40172  -0.127805   0.404545    0.49997   
C  2.57984   2.45851   -2.23916   0.351986  -0.257777    0.212151  
C  1.29504   2.43241   -1.6963   -0.643408   0.603352   -0.187561  
C  0.881752  1.43865   -0.864846 -0.462812  -0.659449    0.56584   
C  1.7009    0.355492  -0.496162  0.154443   0.315556   -0.468266  
C  1.27273  -0.720788   0.344125 -0.550756  -0.0473794   0.515178  
C  0.113741 -0.852758   1.05509   0.534733   0.297109   -0.871699  
C -0.234275 -1.95086    1.91134   0.474713  -0.175186   -0.326057  
C  0.563786 -3.1003     2.04884   0.222465  -0.375002   -0.0327021 
C  0.215166 -4.11272    2.91596   0.41738   -0.313752   -0.334918  
C -0.935965 -4.00594    3.67167  -0.483431   0.4277      0.0675912 
N -1.27809  -5.03698    4.58252  -0.513691   0.136159    0.174314  
O -0.473012 -5.92958    4.77424  -0.124442  -0.0178361   0.0597664 
O -2.37605  -4.95371    5.11987   0.377725  -0.261113   -0.00244596
C -1.77242  -2.88815    3.51988  -0.185629  -0.566834    0.34382   
C -1.42783  -1.90817    2.63377  -0.459274   0.664794    0.288517  
C  3.00641   0.359179  -1.04401  -0.784874   0.934677    0.0259039 
C  3.425     1.40456   -1.85084   0.144138  -0.623032    0.133782  
H  2.39088   4.82407   -4.49926   0.29046    0.156606   -0.52382   
H  1.98074   5.29866   -2.85013  -0.0425368 -0.376485   -0.214372  
H  1.09929   3.96656   -3.69179   0.126678   0.266344   -0.00811348
H  5.00099   3.62072   -2.47833  -0.0753717 -0.0800292  -0.285555  
H  4.74318   2.78123   -4.03699   0.0781781 -0.0173511  -0.133     
H  4.51692   4.55547   -3.90023   0.138454  -0.183657   -0.0908487 
H  0.577319  3.21875   -1.92309   0.241483  -0.173272    0.0995165 
H -0.135183  1.47756   -0.477197  0.260545   0.00462978 -0.0873766 
H  2.01232  -1.49003    0.427912  0.278483  -0.361633    0.160943  
H -0.642691 -0.0876765  0.925981  0.019846  -0.0201463   0.217313  
H  1.46016  -3.26407    1.45935  -0.174355   0.309139    0.0541084 
H  0.79162  -5.03814    2.99452  -0.0677255  0.451667   -0.0118077 
H -2.69592  -2.8291     4.0929    0.289117  -0.0624987  -0.111628  
H -2.08884  -1.04264    2.55692   0.274008  -0.218046   -0.142911  
H  3.69227  -0.417158  -0.781284  0.2264    -0.276885    0.0104516 
H  4.43476   1.34791   -2.21922   0.0884229  0.101957   -0.0817083 
36
Energy=-233.408561196 Properties=species:S:1:pos:R:3:forces:R:3
C  1.31443     5.74018   0.212967   0.326873    0.795476    0.446742   
N  2.34822     4.79858   0.535314   0.00177108 -0.0891083   0.0382231  
C  3.58983     5.28801   1.09056   -0.237443    0.640561   -0.554814   
C  2.12109     3.46356   0.429092   0.316603   -0.410908    0.163406   
C  0.854271    2.94046   0.169027  -0.642996    0.484451   -0.114862   
C  0.631948    1.6027    0.0657352 -0.223169   -0.999583   -0.27175    
C  1.65212     0.642345  0.196555   0.205204    0.909557   -0.455967   
C  1.43887    -0.763075  0.0303214 -0.90073    -1.11294    -0.263431   
C  0.350545   -1.43196  -0.453698  -0.145857    1.71275     0.75793    
C  0.0759563  -2.84963  -0.436503   0.605893   -0.61199    -0.0707911  
C -1.08214    -3.5252   -0.0128999 -0.01377     0.703927    0.0634729  
C -1.20356    -4.89073  -0.150794  -0.153478   -0.449726    0.264236   
C -0.176094   -5.61949  -0.717195   0.824046    0.886693   -0.00675007 
N -0.304391   -7.02227  -0.87732   -0.281287   -1.21995    -0.586857   
O -0.00449544 -7.74645   0.0539464 -0.123745    0.340036   -0.356515   
O -0.723159   -7.40927  -1.96177    0.306826    0.15721     0.709495   
C  1.00828    -4.97379  -1.10769   -0.268231   -1.11558     0.0458518  
C  1.12422    -3.62421  -0.935963   0.500467    0.00532171 -0.380244   
C  2.94728     1.15392   0.452173  -1.19426     0.471048    0.207236   
C  3.14572     2.51679   0.601268   0.271707   -0.482974   -0.13622    
H  0.563284    5.29678  -0.409183  -0.160524   -0.107924   -0.415766   
H  1.70792     6.63623  -0.315499  -0.032864   -0.53476     0.387846   
H  0.830641    6.04523   1.1477    -0.134706    0.355754   -0.0530749  
H  3.47757     6.34511   1.38719   -0.056885   -0.478685   -0.0307821  
H  3.92653     4.70557   1.94484   -0.0791531  -0.00894473 -0.000742905
H  4.32031     5.25066   0.281819   0.501623    0.0350502   0.160611   
H -0.00512783  3.59642   0.0424435  0.211108   -0.246282    0.125673   
H -0.381211    1.26081  -0.14058    0.235252    0.0572778   0.103236   
H  2.26459    -1.33433   0.401276   0.302023   -0.51652     0.18498    
H -0.458507   -0.8402   -0.86535   -0.160184    0.141124    0.195431   
H -1.91017    -3.01885   0.472683   0.229658    0.248893   -0.209122   
H -2.07095    -5.44029   0.22404    0.189802    0.402514   -0.189364   
H  1.8269     -5.56082  -1.51994   -0.231886    0.131829    0.0748847  
H  2.04932    -3.1509   -1.27085   -0.370056   -0.0257868   0.201667   
H  3.76388     0.479179  0.593633   0.309331   -0.197567   -0.0322274  
H  4.15369     2.83207   0.809006   0.0730381   0.129753   -0.00163999 
36
Energy=-233.244426033 Properties=species:S:1:pos:R:3:forces:R:3
C  6.44354   -2.43497   0.67702    0.85446     0.356084    0.32102   
N  5.59142   -1.62147   1.49637   -0.216825    0.194485    0.410561  
C  6.10982   -1.09182   2.73723    0.678829   -0.548187   -0.278923  
C  4.35384   -1.26519   1.0644    -0.529204    0.428761    0.103188  
C  3.91418   -1.52186  -0.234419   0.721284   -0.46189    -0.273118  
C  2.67471   -1.16109  -0.662463  -1.66557     0.452066   -0.344087  
C  1.73418   -0.517817  0.163229   1.96655     0.160126    1.22408   
C  0.396343  -0.126266 -0.173196  -1.71356     1.4263     -1.58528   
C -0.0705768  1.06587  -0.649561   1.8887     -1.48028     0.350309  
C -1.40787    1.39753  -1.05594   -0.995562   -0.527211   -0.157732  
C -2.20064    0.525695 -1.82305    0.206946   -0.158494   -0.00525602
C -3.51319    0.824935 -2.11646   -0.344374   -0.0363968  -0.571776  
C -4.0722     1.999    -1.65099    0.808315    0.481023    0.673277  
N -5.43143    2.29825  -1.9209    -0.978957    0.242038   -0.664195  
O -6.20959    2.38151  -0.988609   0.375464    0.0768405  -0.299202  
O -5.72874    2.44917  -3.09989    0.0556066  -0.175552    0.68611   
C -3.28833    2.90659  -0.920247  -1.01132    -0.00867612 -0.319759  
C -1.98065    2.60866  -0.664301   0.566691    0.296993    0.534429  
C  2.15844   -0.256239  1.4884     0.709748   -0.314895   -1.18758   
C  3.44131   -0.588337  1.89208   -0.473453   -0.0678884   0.0946648 
H  5.87765   -3.15094   0.115724  -0.360326   -0.457672   -0.117527  
H  7.1977    -2.99175   1.27555   -0.491214    0.505168   -0.199621  
H  6.95118   -1.78027  -0.0402605  0.359915   -0.161862   -0.0916087 
H  7.13536   -0.711762  2.58935   -0.308241   -0.0019092  -0.0182804 
H  5.48422   -0.299339  3.14096    0.295653   -0.157481   -0.116303  
H  6.16869   -1.93212   3.42968    0.0417757   0.109936    0.476033  
H  4.56011   -2.02242  -0.953523  -0.154965    0.18934     0.202674  
H  2.3937    -1.39298  -1.68872   -0.00368029  0.110542    0.185944  
H -0.298785  -0.929306 -0.0402559 -0.661663   -0.301121    0.0637043 
H  0.652497   1.85484  -0.819592   0.0763706   0.100186    0.25048   
H -1.81376   -0.394131 -2.24974    0.222096    0.156668    0.331592  
H -4.1275     0.188113 -2.7583     0.312383    0.0693586   0.323641  
H -3.72674    3.84583  -0.588121   0.0917302  -0.273709   -0.0590478 
H -1.40619    3.32572  -0.0745526 -0.0096165  -0.29801    -0.247065  
H  1.50584    0.257697  2.16079   -0.227618    0.107946    0.232421  
H  3.69909   -0.346216  2.90868   -0.0863741  -0.0326328   0.072236  
36
Energy=-233.349998529 Properties=species:S:1:pos:R:3:forces:R:3
C -0.131089   2.77919  -4.94196  -0.790555  -0.508514  -0.434599 
N -0.500246   2.98343  -3.57043  -0.53617    0.326946  -0.263951 
C -1.56342    3.91978  -3.28277   0.723043   0.572837  -0.260192 
C  0.0470619  2.22675  -2.58401  -0.142807  -0.134833   0.572439 
C  0.858478   1.12416  -2.85235   0.127606   0.0701576 -0.841135 
C  1.40229    0.36858  -1.86086   0.465898  -0.858838   1.21493  
C  1.20715    0.639647 -0.493893 -1.10645    0.979826  -1.2085   
C  1.75779   -0.089624  0.609565  0.468459  -2.19874    1.11055  
C  1.47235   -1.35748   1.03052  -1.06914    0.957194  -1.02862  
C  1.94075   -2.06952   2.19715   0.73766    0.300109   0.214253 
C  1.25483   -2.98799   3.01137  -0.416795   0.19806   -0.369983 
C  1.89682   -3.65908   4.02917  -0.304888  -0.0287836  0.473135 
C  3.2399    -3.4357    4.26119   0.570935   0.595946  -0.589249 
N  3.91695   -4.14376   5.28599  -0.105142  -0.309644   0.706606 
O  5.06446   -4.5018    5.0945   -0.240656   0.217459   0.052938 
O  3.27845   -4.34976   6.31121   0.361099  -0.0856814 -0.376625 
C  3.9363    -2.49081   3.49025   0.360689  -0.497818   0.67413  
C  3.27754   -1.81217   2.50547   0.713215   0.165314  -0.130486 
C  0.393313   1.76045  -0.200686  0.367048  -0.651285  -1.08854  
C -0.190522   2.48953  -1.22371   0.187702   0.0261392  0.42425  
H  0.790643   3.27333  -5.17462   0.68782    0.425386  -0.15036  
H -0.906014   3.15704  -5.64463   0.372685  -0.331211   0.583334 
H  0.020666   1.70574  -5.10165  -0.266897   0.229979  -0.394959 
H -1.65287    4.64035  -4.11393  -0.0077921 -0.353      0.316282 
H -2.52362    3.43742  -3.11624  -0.102576  -0.108021   0.0666007
H -1.24906    4.47633  -2.39931  -0.402746   0.220587  -0.0261113
H  1.08052    0.83084  -3.87682   0.0391556  0.0871182  0.357233 
H  2.02826   -0.477919 -2.13932  -0.128018   0.127586   0.130759 
H  2.49884    0.469506  1.14245   0.165911   0.32666    0.628605 
H  0.75166   -1.9259    0.45458  -0.276432   0.142079  -0.0829048
H  0.192323  -3.18279   2.90678   0.156499   0.150333  -0.344334 
H  1.36817   -4.33306   4.70825   0.109461   0.180409  -0.414359 
H  4.98551   -2.29482   3.70344  -0.257622  -0.130991  -0.0306763
H  3.85421   -1.10124   1.91048  -0.329192  -0.213225   0.167261 
H  0.177765   2.00563   0.816932 -0.0264921  0.11878    0.326479 
H -0.808537   3.31888  -0.925765 -0.10451   -0.0083263  0.0157986
36
Energy=-233.315586955 Properties=species:S:1:pos:R:3:forces:R:3
C  3.49688    5.38223  -0.405066   0.581459    0.0985398 -0.746586  
N  2.32815    4.74386  -0.939555   0.0180643   0.648344  -0.475409  
C  1.57571    5.43365  -1.96315   -0.0613313   0.510186   0.686206  
C  2.00706    3.47351  -0.581436  -0.379848   -0.517491  -0.180922  
C  2.86032    2.6745    0.179906   0.646422    0.686985   0.196721  
C  2.53482    1.40235   0.533973  -0.592258   -1.54411    0.363811  
C  1.31649    0.794278  0.178903   0.334845    1.91138   -1.17075   
C  0.867555  -0.522564  0.524773   0.388496   -2.86894   -0.158201  
C  1.10094   -1.71278  -0.103761  -0.292646    2.78619   -0.287635  
C  0.556859  -3.0053    0.233653  -0.425719   -0.771998   0.679866  
C -0.45537   -3.73192  -0.417845   0.0548257   0.52608   -0.242939  
C -0.821936  -4.98884   0.0113461 -0.483417   -0.0744737 -0.117066  
C -0.18794   -5.55698   1.09894    0.497966    0.484792   0.349741  
N -0.550349  -6.86015   1.52337    0.283128   -0.485033   0.496212  
O -1.53992   -7.37329   1.03442    0.219701    0.0102297  0.140308  
O  0.171301  -7.38511   2.36291   -0.483398    0.0389632 -0.363888  
C  0.795337  -4.8336    1.79322   -0.348061   -0.87819    0.25001   
C  1.12522   -3.57701   1.37313    0.602567    0.0234751  0.295211  
C  0.432647   1.59235  -0.58686    1.35443     0.0454501  0.358119  
C  0.801645   2.86896  -0.978166  -0.336648   -0.123684   0.111434  
H  3.40773    5.53762   0.651246  -0.136296    0.127832   0.767752  
H  3.68879    6.37001  -0.878855  -0.190074   -0.774604   0.184026  
H  4.35462    4.72045  -0.569885   0.255293    0.335677  -0.0868552 
H  1.94819    6.46769  -2.06354   -0.117278   -0.514086  -0.0188965 
H  1.61946    4.93714  -2.92956   -0.00945592 -0.108293  -0.0839864 
H  0.54891    5.48926  -1.6003    -0.265377    0.156096  -0.377926  
H  3.82561    3.05002   0.514698  -0.300486   -0.0661574 -0.0667863 
H  3.24586    0.833266  1.13106   -0.160231    0.0329883 -0.14186   
H  0.289051  -0.526739  1.42536   -0.546512   -0.251801   0.406419  
H  1.72435   -1.69719  -0.989943  -0.0565129   0.0526261 -0.156677  
H -1.01794   -3.33013  -1.25444    0.356049    0.204293   0.0588478 
H -1.64441   -5.54488  -0.446073   0.388114    0.256046   0.00104647
H  1.26436   -5.2746    2.67085   -0.150213    0.0450531 -0.258907  
H  1.90926   -3.05147   1.92183   -0.332058    0.010099  -0.254704  
H -0.497432   1.18291  -0.917668  -0.324184   -0.108399  -0.0567771 
H  0.0858077  3.41163  -1.57115    0.0106427   0.0959271 -0.0989603 
36
Energy=-233.754329234 Properties=species:S:1:pos:R:3:forces:R:3
C  3.1804     3.91794    -3.70429   0.731981    0.658644  -0.0313732
N  3.87691    2.86669    -3.01949   0.285632   -0.608949   0.149574 
C  5.31454    2.78228    -3.14174  -0.185996    0.731357  -0.506819 
C  3.21082    2.02576    -2.18624   0.242169   -0.311172   0.331203 
C  1.87866    2.23153    -1.82692  -0.4671      0.693791  -0.354852 
C  1.21701    1.38754    -0.990511 -0.603899   -0.626914   0.574867 
C  1.80847    0.238763   -0.433149  0.292691    0.340938  -0.701791 
C  1.11703   -0.6837      0.414651 -0.862613    0.150526   0.839668 
C -0.141399  -0.599081    0.939378  1.65903     0.633891  -0.730223 
C -0.714831  -1.52329     1.87928   0.0216139  -0.586166   0.237597 
C -0.0969867 -2.00124     3.04841   0.42445    -0.0344986 -0.161462 
C -0.742489  -2.88168     3.88898   0.380961   -0.169568   0.276764 
C -2.02184   -3.30716     3.58926  -0.342318    0.204513  -0.537964 
N -2.69427   -4.19117     4.47022  -0.507025   -0.320622  -0.193026 
O -2.2695    -4.31099     5.60461  -0.0858501  -0.0717349 -0.12952  
O -3.66935   -4.78023     4.0192    0.290682    0.123786   0.39154  
C -2.64318   -2.87859     2.40502  -0.289104   -0.605062   0.481876 
C -1.97756   -2.02998     1.5677   -0.715747    0.472274  -0.23957  
C  3.15815    0.00752115 -0.79287  -0.688802    1.02832   -0.143121 
C  3.82972    0.903932   -1.608    -0.196977   -0.677838   0.299753 
H  2.19773    3.60829    -3.99817  -0.443299   -0.309616  -0.262777 
H  3.71807    4.25453    -4.61788  -0.132047   -0.29355    0.672287 
H  3.06766    4.75898    -3.01092   0.00702153  0.319531  -0.220047 
H  5.77754    3.7452     -2.86521  -0.107681   -0.24033    0.0365289
H  5.73255    1.98911    -2.52648  -0.0127775   0.361891  -0.243121 
H  5.52594    2.60846    -4.19728   0.380849   -0.155247  -0.0757572
H  1.32349    3.08664    -2.20831   0.204913   -0.192733   0.115447 
H  0.176983   1.60522    -0.751978  0.260992   -0.038899  -0.0515915
H  1.72466   -1.52375     0.680801  0.139732   -0.469357   0.286288 
H -0.759393   0.234155    0.626313 -0.150196   -0.180658   0.0278106
H  0.918776  -1.73606     3.32358  -0.160582    0.262318  -0.291204 
H -0.257804  -3.30813     4.77108  -0.132624    0.350589  -0.276691 
H -3.63727   -3.24709     2.15867   0.265189    0.0666646  0.134987 
H -2.49827   -1.69891     0.667016  0.334768   -0.0514063  0.202377 
H  3.67905   -0.829902   -0.381161  0.175466   -0.311012   0.0606886
H  4.85759    0.67157    -1.82721  -0.0135024  -0.143701   0.0316519
36
Energy=-233.503468712 Properties=species:S:1:pos:R:3:forces:R:3
C  3.19984   4.17468   -3.38683   -0.491428    0.179711   -0.413097 
N  3.40708   2.75699   -3.46697   -0.0914173   0.0832308  -0.0309488
C  4.35292   2.24488   -4.43285   -0.655526    0.438982   -0.449148 
C  2.82168   1.93004   -2.5622     0.151556   -0.643835    0.0884509
C  2.13608   2.41047   -1.44629   -0.0801735   0.869392    0.0849813
C  1.55351   1.578     -0.542255  -0.552774   -0.597943    0.685466 
C  1.57954   0.176089  -0.661145   0.244855    0.566712   -0.662274 
C  0.934375 -0.713174   0.255804  -0.794262   -0.113552    1.30231  
C  0.260704 -0.428128   1.40952    0.569661    0.908889   -1.72927  
C -0.374566 -1.33054    2.33027   -0.400161   -1.1488     -0.0283295
C -1.33311  -2.27512    1.92288    0.0529874   0.137478   -0.227927 
C -1.84087  -3.20393    2.80487   -0.573124   -0.261292    0.172212 
C -1.40515  -3.21883    4.11542    0.857375    0.86542    -0.0833647
N -1.89924  -4.19358    5.01852   -0.816778   -0.631579    0.879193 
O -1.22274  -5.18087    5.2404    -0.219494    0.45944    -0.0808349
O -2.99631  -3.96748    5.51501    0.667086   -0.241953   -0.293704 
C -0.4814   -2.25788    4.55747   -0.605543   -0.803334    0.486375 
C -0.011174 -1.32534    3.67794    0.631506    0.536093   -0.0249205
C  2.26341  -0.331179  -1.79229   -0.00528083  1.13296     0.5919   
C  2.89116   0.530764  -2.6766    -0.248476   -0.52846     0.0772596
H  3.94418   4.63384   -2.76793    0.550185    0.460265    0.535633 
H  2.20241   4.44052   -2.97274    0.582913   -0.296525   -0.521829 
H  3.305     4.59258   -4.39436   -0.202588    0.0346984   0.138674 
H  4.55986   3.01852   -5.19226   -0.0134845  -0.284903    0.386695 
H  5.28772   1.91972   -3.98251    0.0718398  -0.0546039   0.0921764
H  3.85481   1.41614   -4.93698    0.340043   -0.125615   -0.21676  
H  2.04882   3.47984   -1.26267    0.0945382  -0.304754   -0.0286422
H  1.03185   2.01869    0.306038   0.154857   -0.104552   -0.189686 
H  1.05928  -1.73958   -0.0210203 -0.0338143  -0.586069    0.0706954
H  0.10497   0.616133   1.65339    0.277819    0.0914183   0.165993 
H -1.74466  -2.29528    0.918866   0.383146    0.198691    0.0360614
H -2.62742  -3.90832    2.52194    0.380592    0.239772   -0.100972 
H -0.170674 -2.25441    5.6006    -0.0537532  -0.0273831  -0.28565  
H  0.722586 -0.607067   4.04897   -0.255071   -0.108785   -0.269759 
H  2.3489   -1.3877    -1.92861   -0.0186008  -0.347731   -0.109327 
H  3.40426   0.0736396 -3.50504    0.100789    0.00852383 -0.0476371
36
Energy=-233.148814172 Properties=species:S:1:pos:R:3:forces:R:3
C  6.2615    1.41871   -2.38975   0.681521  -0.64109   -0.0347789
N  5.12262   0.705093  -2.89255   0.0834215  0.015627  -0.674288 
C  5.14667   0.240074  -4.26059   0.450783  -0.179259   0.295667 
C  4.08308   0.393426  -2.07563  -0.559452  -0.367273   0.0600371
C  4.13018   0.598542  -0.696563  0.826696   0.333156   0.0525091
C  3.08721   0.282732   0.117172 -1.32233   -0.337644   0.806331 
C  1.87864  -0.258764  -0.358542  0.903297   1.31489   -2.08692  
C  0.715444 -0.472365   0.453156 -2.07649    0.329427   1.59632  
C -0.318767  0.335071   0.83341   2.54706    0.254877  -0.868644 
C -1.34628   0.0707475  1.81209  -0.608441  -0.799974   0.349914 
C -1.64111   0.766531   2.99784   0.539225   0.25017   -0.340408 
C -2.71511   0.413358   3.78538   0.0318974 -0.0626115  0.559283 
C -3.52606  -0.640223   3.41133   0.445737  -0.424201  -0.700989 
N -4.64264  -0.99061    4.21151  -0.978783  -0.241803   0.0771919
O -4.48487  -1.09632    5.41383  -0.0308322  0.158099  -0.332779 
O -5.70504  -1.15872    3.62481   0.547984  -0.062599   0.380124 
C -3.22659  -1.37846    2.25484  -0.851823  -0.125543   0.696308 
C -2.14071  -1.03426    1.50205  -0.190705  -0.326312  -0.505029 
C  1.8078   -0.466392  -1.75724   0.954247   0.222657   1.00307  
C  2.89768  -0.18297   -2.56399  -0.304789  -0.0553054 -0.03641  
H  6.02669   2.44787   -2.20651  -0.197199   0.791095   0.0963999
H  7.1208    1.38658   -3.09515  -0.621844  -0.156329   0.464916 
H  6.55219   0.97123   -1.43262   0.385633   0.0492756 -0.199522 
H  5.29533  -0.853245  -4.28521  -0.162276   0.164722  -0.0922365
H  4.22947   0.493157  -4.78697   0.0822894  0.0933855 -0.128418 
H  6.01088   0.698956  -4.74188  -0.243604  -0.0111958 -0.193506 
H  5.01603   1.02023   -0.225035 -0.290954  -0.0805086 -0.134482 
H  3.18877   0.47012    1.18512  -0.0984826 -0.0526876 -0.186729 
H  0.752663 -1.46938    0.840861 -0.326992  -0.596686   0.6645   
H -0.365953  1.32647    0.398547  0.217212   0.200001   0.0879195
H -1.02441   1.57923    3.36799   0.0510051 -0.0587597 -0.404476 
H -2.92641   0.904854   4.73861   0.137224  -0.0107828 -0.443766 
H -3.84991  -2.22958    1.98694   0.103377   0.251111   0.0952346
H -1.94967  -1.61498    0.597477  0.123604   0.254714   0.312333 
H  0.930594 -0.903742  -2.1831   -0.319239  -0.0425959 -0.156339 
H  2.77689  -0.379829  -3.61528   0.0720228 -0.0500448 -0.0783466
36
Energy=-233.32865804 Properties=species:S:1:pos:R:3:forces:R:3
C  1.84702  -0.00275778 -5.82525  -0.64298     0.207445   0.32534   
N  2.72086   0.0218003  -4.68736   0.377545    0.032961  -0.251788  
C  4.13377   0.225757   -4.91189  -0.307581    0.609839   0.0983119 
C  2.21829  -0.0463994  -3.42724   0.175381    0.0822433  0.684919  
C  0.849019  0.00795639 -3.16596  -0.306662    0.014008  -0.887407  
C  0.351173 -0.0586413  -1.90208  -0.475375   -0.295515   1.64098   
C  1.16473  -0.201062   -0.762776  1.57692     0.564378  -1.49353   
C  0.757206 -0.330868    0.606895 -0.886848    1.0216     2.24641   
C  0.881311  0.53813     1.65359   1.14134    -1.08404   -2.62032   
C  0.498837  0.305234    3.02384  -0.55819    -0.492775   1.00811   
C  1.29694  -0.147145    4.0894    0.241873   -0.0228838 -0.564482  
C  0.782808 -0.280617    5.36073   0.157598   -0.199238   0.440012  
C -0.539123  0.0359428   5.60543  -0.63177     0.182833  -0.860048  
N -1.07231  -0.0779499   6.91414   0.13133     0.0769127  0.882645  
O -2.19837  -0.518134    7.05513   0.280992    0.239414  -0.104667  
O -0.338603  0.280581    7.82754  -0.416962   -0.29474   -0.318053  
C -1.36794   0.447703    4.54918  -0.279523   -0.329561   0.967828  
C -0.850251  0.545399    3.28951  -0.371582    0.494181  -0.316158  
C  2.55761  -0.266953   -1.00778  -1.06874     0.575833  -0.79836   
C  3.04868  -0.149652   -2.29778   0.140747   -0.264701   0.251803  
H  2.39679  -0.195097   -6.7245    0.380888   -0.0950888 -0.402384  
H  1.30222   0.95764    -5.95886   0.131684   -0.390697   0.0973331 
H  1.12872  -0.820256   -5.69654  -0.0734141   0.17362   -0.120788  
H  4.507     1.01842    -4.24074  -0.00828482 -0.268894  -0.185502  
H  4.70195  -0.686504   -4.74655   0.147035   -0.110931  -0.0478528 
H  4.25538   0.579765   -5.93608   0.193634   -0.143759   0.0728205 
H  0.129807  0.109574   -3.97669   0.247841    0.0109938  0.179592  
H -0.728557 -0.0123005  -1.76799   0.20185     0.030693   0.0472767 
H  0.251    -1.25932     0.772697 -0.329319   -0.512839   0.447561  
H  1.35775   1.4917      1.45885   0.0960754   0.0486009  0.00608995
H  2.33172  -0.447162    3.95892  -0.146942    0.211945  -0.312196  
H  1.37119  -0.68446     6.18874  -0.0625127   0.27277   -0.374725  
H -2.41739   0.660562    4.74417   0.283787   -0.0546432  0.0186089 
H -1.51626   0.889837    2.49593   0.350816   -0.181082   0.117117  
H  3.23603  -0.343834   -0.185623  0.207342   -0.090359   0.253318  
H  4.11861  -0.193758   -2.40665   0.102      -0.0185178 -0.127822  
36
Energy=-233.392131001 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72323   1.59565   -0.178428   0.664827    0.365203   -0.543183  
N  5.85437   1.08549   -1.20024    0.254385   -0.328863    0.16191   
C  6.37294   0.904449  -2.53732    0.314761    0.798851    0.276472  
C  4.6002    0.668921  -0.886104  -0.561633   -0.344682   -0.247204  
C  4.1578    0.561817   0.432577   0.584299    0.208427    0.391239  
C  2.90161   0.142137   0.741676  -1.42198    -0.267064    0.215826  
C  1.94582  -0.202594  -0.231869   1.51852     1.59566    -0.959713  
C  0.579936 -0.521158   0.066172  -1.85442     0.0376613   0.977839  
C -0.493921  0.244363   0.422466   2.17522    -0.583147   -0.495381  
C -1.78918  -0.2585     0.785237  -0.315892   -0.542647   -0.100211  
C -2.03002  -1.547      1.29394    0.239027   -0.199425   -0.13571   
C -3.30106  -1.95403    1.6363    -0.10244    -0.564751   -0.143714  
C -4.36576  -1.08752    1.48415    0.231022    0.687839   -0.456682  
N -5.67021  -1.50005    1.85563   -0.773425    0.237273    0.406025  
O -6.03707  -2.61719    1.54092    0.159746    0.219532    0.169051  
O -6.34297  -0.690054   2.48212    0.196509   -0.417521   -0.417933  
C -4.15742   0.188945   0.936991  -0.809424   -0.3815      0.362302  
C -2.896     0.565435   0.574543   0.105133    0.827705    0.134743  
C  2.37291  -0.0920873 -1.57719    0.521801   -0.212582    1.28452   
C  3.67115   0.291519  -1.87116   -0.300804    0.00767514 -0.154602  
H  6.44321   1.22619    0.787484   0.0510799  -0.125145    0.385687  
H  6.72104   2.70684   -0.130975   0.0269607  -0.453122   -0.15519   
H  7.73724   1.23672   -0.387636   0.00186031  0.253745    0.102801  
H  7.46808   1.04125   -2.53648   -0.454151   -0.151453    0.0556751 
H  6.12962  -0.0697695 -2.95454   -0.0321859  -0.0359082   0.0657934 
H  5.94346   1.70461   -3.14093    0.0527973  -0.0827053  -0.530398  
H  4.81491   0.811562   1.26367   -0.344934   -0.104349   -0.194955  
H  2.61947   0.0828039  1.79183   -0.0228249  -0.0151811  -0.22391   
H  0.459412 -1.58424    0.0333089 -0.529405   -0.663447   -0.0307473 
H -0.368126  1.32056    0.408907  -0.0904292  -0.0252443   0.0185619 
H -1.24531  -2.28856    1.40409    0.104008    0.391382    0.0212001 
H -3.51617  -2.96949    1.97903    0.234965    0.387796   -0.00812377
H -5.00736   0.852144   0.787104   0.196585   -0.206587    0.0773012 
H -2.76601   1.57246    0.17332    0.116466   -0.376789    0.0238163 
H  1.70817  -0.367693  -2.3673    -0.248615    0.0159239  -0.258957  
H  3.92961   0.339198  -2.91494    0.112597    0.0474444  -0.0741477 
36
Energy=-233.653522732 Properties=species:S:1:pos:R:3:forces:R:3
C -6.62514   0.921961   1.62468    0.0289615  0.672956   -0.890473  
N -6.05186   0.419797   0.369375  -1.92282    0.903102    0.966198  
C -6.97637  -0.15326   -0.570744  -0.220365  -0.641102    0.182052  
C -4.72144   0.180378   0.256172   1.36512   -0.232967    0.22381   
C -3.79141   1.22883    0.320621   0.111602   0.223647   -0.446699  
C -2.43576   1.00783    0.131654  -0.600956   0.426594    0.393005  
C -1.92484  -0.274222  -0.0575649 -0.564185  -0.267485    0.0126053 
C -0.527302 -0.553603  -0.17945    0.170727   0.229482    0.141158  
C  0.452535  0.37528   -0.0734582 -0.667766   0.112024    0.0649112 
C  1.84406   0.124263  -0.192509   0.954437  -0.0307672  -0.153394  
C  2.42288  -1.15846   -0.367321  -0.961369   0.520349    0.0833174 
C  3.76116  -1.31876   -0.52549    0.883297  -0.382327    0.1041    
C  4.62992  -0.218499  -0.473621  -0.623562  -0.282708    0.151837  
N  6.0318   -0.394067  -0.56661    0.32757   -0.449815   -0.39006   
O  6.46997  -1.52693   -0.750786  -0.295707   0.58033     0.184031  
O  6.72726   0.602292  -0.491507   0.123091  -0.0174561   0.0765739 
C  4.08108   1.04686   -0.290919   0.0105513 -0.0184525  -0.118149  
C  2.72543   1.22251   -0.169153  -0.0806381 -0.077073   -0.0148701 
C -2.8674   -1.32451   -0.0723613  0.551909  -0.2499      0.0685822 
C -4.20398  -1.12005    0.119909  -0.130781   0.325392   -0.0948021 
H -7.09213   0.0964661  2.15616   -0.146522  -0.0504338   0.177853  
H -7.38462   1.73986    1.46925    0.623823  -0.785322   -0.0988423 
H -5.82093   1.33648    2.22097    0.0702611 -0.00343108  0.145346  
H -6.54416  -1.06403   -0.954127  -0.0262805 -0.573131   -0.183048  
H -7.97774  -0.387518  -0.154448   0.675628   0.253499    0.00199164
H -7.09191   0.487805  -1.43227   -0.235033   0.521916   -0.25523   
H -4.16161   2.25309    0.384817   0.113154  -0.332402    0.18622   
H -1.77766   1.86352    0.181155  -0.0315235 -0.0606849  -0.093131  
H -0.284451 -1.59996   -0.31167    0.0659248  0.074966   -0.0987046 
H  0.195215  1.42808    0.102859   0.07142   -0.546617   -0.131638  
H  1.76739  -2.01505   -0.378393   0.089747  -0.054238   -0.0317541 
H  4.17956  -2.31428   -0.643909   0.0110029  0.204707   -0.0392124 
H  4.71745   1.90231   -0.27509    0.418214   0.311177    0.0440374 
H  2.35606   2.23862   -0.0652574 -0.0986076 -0.26778     0.0355203 
H -2.51865  -2.34611   -0.183792   0.0781246  0.104587    0.0378561 
H -4.86378  -1.96216    0.230574  -0.138452  -0.140634   -0.240996  
36
Energy=-233.167552322 Properties=species:S:1:pos:R:3:forces:R:3
C -6.43552    -1.1115     2.01947    0.720019  -0.352176    0.0261053 
N -5.51769    -1.91812    1.20476   -0.94906    0.0636913   0.28577   
C -5.80842    -3.31389    1.01338   -0.16029   -0.270857    0.301263  
C -4.26263    -1.47741    0.938727   1.48832    0.990998   -0.0449877 
C -4.05055    -0.331231   0.157933   0.01541   -0.175294   -0.48012   
C -2.77355     0.0869161 -0.183767  -0.636803   0.142235    0.223884  
C -1.63965    -0.567411   0.292268  -0.769807  -0.399555    0.580418  
C -0.306996   -0.119899   0.0280638  0.626559   0.93878    -0.573637  
C  0.00429848  1.0133    -0.645052  -1.70606   -1.44959    -0.552369  
C  1.29041     1.44858   -1.09222    2.09486    0.808816    0.542421  
C  2.06364     1.05914   -2.21535   -1.6719    -0.290144    0.83519   
C  3.29538     1.58028   -2.44543    1.16657    0.271136   -0.14115   
C  3.87078     2.49298   -1.54882   -0.834324  -0.307366   -0.0167684 
N  5.17602     2.99826   -1.76397    0.73366    0.314673    0.407162  
O  5.58086     3.90799   -1.04439   -0.400245  -0.568297   -0.509587  
O  5.84689     2.46037   -2.62573   -0.023586   0.18188    -0.0211538 
C  3.13161     2.87786   -0.434714   0.168892   0.233286   -0.233935  
C  1.86952     2.3857    -0.214739   0.0201601 -0.00927356 -0.270208  
C -1.86819    -1.69053    1.11575    0.698504   0.312162   -0.040223  
C -3.12094    -2.10743    1.46509   -0.431079   0.0839564  -0.218182  
H -6.80799    -0.278279   1.4287    -0.0767454  0.140056    0.0670899 
H -5.96039    -0.715104   2.96132   -0.176119  -0.352447   -0.870509  
H -7.25903    -1.74997    2.31669   -0.173431   0.0258901  -0.00847585
H -6.7468     -3.36607    0.484232  -0.432545  -0.179852   -0.532299  
H -5.05607    -3.90719    0.454019  -0.245623   0.830612    0.379113  
H -5.99585    -3.78709    1.96601    0.149395  -0.542023    0.549909  
H -4.9125      0.15706   -0.299117   0.259898  -0.0338963   0.309458  
H -2.6844      0.970578  -0.799368   0.0362266 -0.0797291  -0.0351131 
H  0.470192   -0.736729   0.460302   0.16785    0.03673    -0.228282  
H -0.794307    1.65344   -1.04274    0.131417  -0.304357    0.268294  
H  1.64374     0.334864  -2.89551   -0.028195  -0.0345883  -0.0519018 
H  3.87197     1.25396   -3.30636   -0.0733234  0.142529    0.129688  
H  3.53542     3.5909     0.247561   0.356746   0.300555    0.281063  
H  1.32954     2.7526     0.653302  -0.0182488 -0.262705   -0.194477  
H -1.01896    -2.2167     1.53961    0.0197733  0.12021    -0.0586742 
H -3.24117    -2.88549    2.19783   -0.0468769 -0.326049   -0.104775  
36
Energy=-232.601201105 Properties=species:S:1:pos:R:3:forces:R:3
C -2.91357   -4.82135   2.87934   -0.0199769  -0.607907  -0.721953  
N -2.36926   -4.46541   1.56266   -0.853376   -1.8463     0.367048  
C -1.67214   -5.48961   0.832565   0.450487   -0.225364   0.41404   
C -2.22722   -3.16648   1.19827   -0.0846289   1.66156   -0.00951617
C -3.34722   -2.34137   1.01619    0.0459586  -0.0980011 -0.530644  
C -3.21995   -1.03428   0.571616  -0.0855824   0.649633   0.30247   
C -1.97152   -0.455322  0.355484   2.9528     -0.356225   0.168517  
C -1.40908    0.898291  0.103505  -2.72696     0.122395  -0.978705  
C -0.461522   1.33557  -0.759659  -0.499387   -1.67958    0.49568   
C -0.270161   2.67597  -1.18545    0.555484    1.43009    0.183089  
C -1.23549    3.70668  -1.05605    0.304694   -1.37846    0.280192  
C -0.959041   4.9877   -1.40856    0.164073    1.21887   -0.555437  
C  0.283696   5.33084  -1.96161   -0.367212   -1.2856     0.313376  
N  0.561591   6.65212  -2.38827   -0.15886     1.45038   -0.785179  
O  0.372328   6.92972  -3.56997    0.238376   -0.449624   0.967397  
O  0.931313   7.4539   -1.55013   -0.0610374  -0.335789  -0.206775  
C  1.23941    4.33027  -2.1072    -0.167995    0.411297  -0.0117066 
C  0.982179   3.03984  -1.7172    -0.330825   -0.295637   0.107846  
C -0.852318  -1.28281   0.58874    0.0908093  -0.434984   0.0439451 
C -0.964873  -2.56913   1.03364   -0.268115   -0.464022   0.0169439 
H -2.29727   -4.37202   3.65412    0.045816   -0.016617   0.254974  
H -2.96693   -5.93444   3.04704    0.22758     1.12132   -0.441332  
H -3.92433   -4.43598   2.94251   -0.219412    0.100953   0.218428  
H -0.906352  -5.87468   1.48723    0.531535   -0.711023   0.274925  
H -2.30155   -6.33713   0.491295  -0.00956169  0.599089   0.24694   
H -1.13959   -5.0806   -0.0133982 -0.190021    0.253332  -0.356602  
H -4.34128   -2.78379   1.09617    0.32092     0.236502   0.12706   
H -4.1259    -0.460036  0.440242   0.0087766   0.136047  -0.104421  
H -2.13912    1.58287   0.515481   0.246801    0.783878  -0.0271763 
H  0.247451   0.624557 -1.20408   -0.384136    0.138479   0.206463  
H -2.20516    3.44863  -0.660226  -0.0202857   0.0614521 -0.00104119
H -1.72175    5.75521  -1.31181    0.152351   -0.0868593  0.0235473 
H  2.20129    4.57049  -2.49973    0.421914    0.186441  -0.240789  
H  1.78171    2.31234  -1.82297   -0.276412    0.0109085  0.0605936 
H  0.144206  -0.870792  0.466717  -0.188906   -0.0521947  0.0866583 
H -0.0839507 -3.115     1.32125    0.154306   -0.248451  -0.188858  
36
Energy=-232.403285746 Properties=species:S:1:pos:R:3:forces:R:3
C -6.89717    -1.06904    0.265632  -0.156635    0.0336954  0.843465  
N -5.87262    -0.73136    1.26207   -1.69589     0.166011   0.0736028 
C -6.28773    -0.0234427  2.44335   -0.129195    0.428547   0.11087   
C -4.55683    -0.733373   0.932118   1.43489    -0.195583  -0.882822  
C -3.90165    -1.92442    0.584984   0.170611   -0.034018   0.607253  
C -2.54125    -1.95226    0.318737   0.420596   -0.128541  -0.428249  
C -1.77526    -0.788784   0.310959  -0.190898    3.31744   -0.607724  
C -0.448945   -0.406724  -0.256433   0.585134   -2.03793    0.977316  
C  0.289753    0.721452  -0.381661  -3.03415    -0.503555  -0.339311  
C  1.62644     0.845854  -0.871544   2.19863    -0.419925   0.0385364 
C  2.13293     0.809397  -2.19559   -1.62568    -0.0652858  1.02714   
C  3.46151     0.914735  -2.45147    1.2943      0.0571884 -0.259541  
C  4.39107     1.01617   -1.4057    -0.968709   -0.073999   0.109306  
N  5.78228     1.07424   -1.6633     0.965552   -0.480967  -0.0485574 
O  6.54062     0.482922  -0.898735  -0.659428    0.556999  -0.335363  
O  6.14689     1.66792   -2.66162   -0.0945256  -0.062893   0.129905  
C  3.91342     1.04157   -0.0991991  0.291647    0.0755869 -0.220439  
C  2.56877     0.974902   0.167142  -0.14863     0.131634  -0.253337  
C -2.45779     0.408432   0.615203  -0.477079    0.0908828  0.129213  
C -3.79857     0.449363   0.871859  -0.294488   -0.214259   0.261151  
H -6.75033    -0.456261  -0.620336  -0.130333    0.0545096 -0.232318  
H -7.94717    -0.922716   0.647794   1.21133    -0.0323836 -0.180031  
H -6.78864    -2.11676    0.0113899 -0.0567535  -0.21822   -0.230562  
H -6.41108    -0.753257   3.22785    0.114462   -0.318837   0.695638  
H -5.60769     0.773507   2.80849   -0.231457   -0.520555  -0.465042  
H -7.2721      0.393634   2.28971   -0.247427    0.461422  -0.0979253 
H -4.45022    -2.8644     0.661054   0.173333    0.316743  -0.219837  
H -2.09931    -2.90683    0.071217   0.162817   -0.0231742 -0.0384506 
H  0.00939734 -1.38152   -0.361474   1.04408     0.0657962 -0.750717  
H -0.177194    1.7038    -0.231185   0.0772772  -0.31158    0.142709  
H  1.42976     0.701062  -3.00636   -0.032849   -0.0220155 -0.0516592 
H  3.82365     0.87      -3.47471   -0.00445245  0.0740557  0.181382  
H  4.59738     1.1454     0.712229   0.442461   -0.0169492  0.307219  
H  2.25691     1.0362     1.20574   -0.130357   -0.0902976 -0.273909  
H -1.91437     1.34747    0.590814  -0.182516   -0.220632  -0.00483309
H -4.29626     1.39786    0.968727  -0.0956668   0.161088   0.285921  
36
Energy=-232.467332131 Properties=species:S:1:pos:R:3:forces:R:3
C -0.303576  4.81345  -2.89423    0.164844  -0.104024   0.987675  
N  0.679581  3.92007  -2.26818    0.270711   1.81793   -0.444223  
C  2.02876   3.93253  -2.76705    0.0208509  0.150267  -0.358468  
C  0.284626  2.87868  -1.49378   -0.995178  -1.23417    1.00909   
C -0.376852  3.09529  -0.275633   0.721284   0.0644379  0.280001  
C -0.71888   2.04348   0.560457  -0.252919   0.0262534  0.0108542 
C -0.488708  0.718373  0.197688  -1.17145    0.172629  -2.41698   
C -1.14802  -0.461937  0.776077  -0.0769228 -1.0144     1.30974   
C -2.15436  -1.30908   0.453943   1.23957    1.92874   -2.13771   
C -2.66834  -2.49175   1.0762     0.182847  -0.995865   2.389     
C -2.41645  -3.84861   0.749933   0.198817   1.72362   -0.63797   
C -2.80788  -4.86019   1.56552   -0.574061  -0.979729   0.595844  
C -3.52224  -4.60008   2.74453    0.282372   0.672083  -0.58563   
N -3.97807  -5.65378   3.57347   -0.718757  -0.583733   0.381431  
O -5.04111  -5.50608   4.17132    0.840374   0.125934  -0.339814  
O -3.31239  -6.67249   3.60736   -0.0546714  0.131201  -0.00966782
C -3.78902  -3.27519   3.07505   -0.162786  -0.349495   0.0253171 
C -3.36294  -2.24392   2.27604    0.123649  -0.0801855 -0.20162   
C  0.134272  0.513866 -1.05204   -0.337606  -0.448572   0.284121  
C  0.469057  1.54129  -1.88724    0.278738   0.651241   0.108929  
H  0.202612  5.44326  -3.62163   -0.121407   0.0130523  0.0840659 
H -0.850221  5.46581  -2.15562    0.623672  -0.551778  -0.476458  
H -1.04363   4.1976   -3.39141   -0.30797   -0.0166597 -0.270168  
H  2.162     4.88293  -3.25927    0.328617   0.446356  -0.00538695
H  2.83407   3.811    -2.01363   -0.775103  -0.0274801 -0.109459  
H  2.1558    3.19303  -3.54393    0.343614  -0.596279  -0.327622  
H -0.499207  4.1201    0.0780333 -0.140908  -0.339218  -0.196131  
H -1.21456   2.28409   1.49007   -0.0762958 -0.149794   0.0600047 
H -0.546019 -0.630072  1.65962   -0.380108  -0.84343    0.703619  
H -2.73104  -1.15255  -0.467275   0.388689   0.455457  -0.0721487 
H -1.89449  -4.06221  -0.169559   0.0881169 -0.03073   -0.0221688 
H -2.61411  -5.89152   1.28452    0.0042646  0.151468   0.133645  
H -4.3066   -3.04949   3.97957   -0.298142  -0.0362925  0.44555   
H -3.5707   -1.23059   2.60723    0.153596  -0.143909  -0.25026   
H  0.306754 -0.500539 -1.39692   -0.146723   0.033495   0.103184  
H  0.820512  1.32999  -2.8815     0.336391  -0.0384289 -0.0501925 
36
Energy=-232.833537359 Properties=species:S:1:pos:R:3:forces:R:3
C -6.20919   -0.445136   -2.96698    0.750527    0.0255481  -0.319062  
N -4.97563    0.343082   -3.08456   -2.16995     0.159629   -0.559727  
C -4.61275    0.814795   -4.39349    0.0885866  -0.583957   -0.391328  
C -4.05799    0.338776   -2.08551    0.874203   -0.309912    1.31396   
C -4.35841    0.881889   -0.827285   0.267679    0.501926   -0.110499  
C -3.40626    0.951636    0.178142   0.0216045  -0.241037    0.603477  
C -2.12952    0.419757    0.0122223  2.07118    -2.04028    -1.60315   
C -0.983259   0.0437544   0.890014  -1.53343     2.19716     1.05518   
C  0.336582  -0.184432    0.68979   -1.55932    -0.35425    -0.997322  
C  1.31803   -0.274459    1.71294    0.963155   -0.0511917   0.812968  
C  1.09012   -0.636316    3.06501   -0.648632    0.229004   -1.17034   
C  2.10233   -0.686822    3.96755    0.657056    0.287251    0.923525  
C  3.41056   -0.334389    3.60377   -0.786883    0.100413   -0.326404  
N  4.45715   -0.317516    4.55726    0.18699    -0.17708     0.91111   
O  4.18625    0.00222571  5.71211    0.0236636  -0.205939   -0.760353  
O  5.56568   -0.656902    4.18577   -0.0348575   0.212436   -0.0648084 
C  3.65111    0.0348089   2.28409    0.0943789  -0.27438     0.13814   
C  2.6408     0.0510344   1.35539   -0.183895   -0.232935   -0.0546819 
C -1.85701   -0.166187   -1.24243   -0.254848   -0.0480018  -0.519105  
C -2.78881   -0.247298   -2.23762   -0.295781    0.268988   -0.265956  
H -6.5413    -0.447817   -1.93176    0.0367924  -0.0672993  -0.0396061 
H -6.08743   -1.50837    -3.32006    0.106513    0.757081    0.302963  
H -6.96068    0.0198008  -3.59406   -0.230264    0.056875   -0.0289807 
H -4.15443   -0.00992129 -4.91605    0.16332    -0.470362   -0.881507  
H -5.45876    1.19142    -5.00451    0.27749    -0.234497    0.68968   
H -3.84736    1.57505    -4.34123    0.0211963   0.406134    0.288112  
H -5.31887    1.38047    -0.688669   0.263671   -0.311009    0.0476673 
H -3.70263    1.39504     1.118      0.110985    0.0489885   0.112987  
H -1.35836    0.287454    1.87553    0.655114   -0.300802    0.758928  
H  0.711835  -0.389097   -0.321641  -0.0832715   0.416936    0.403474  
H  0.0826016 -0.879993    3.36343   -0.00617514 -0.0907      0.0192827 
H  1.89738   -0.953935    5.00041    0.119849   -0.011737   -0.162851  
H  4.64173    0.280976    1.97576    0.507838    0.160252   -0.00424834
H  2.8995     0.31293     0.333539  -0.244558   -0.00202641  0.168086  
H -0.888051  -0.62433    -1.41253   -0.318047    0.0366344   0.013662  
H -2.57634   -0.817228   -3.12461    0.0881181   0.142146   -0.303274  
36
Energy=-232.33793398 Properties=species:S:1:pos:R:3:forces:R:3
C -1.71525   2.73733    5.13385    1.03029    -0.201194   0.26491  
N -0.633923  2.55516    4.15705    0.135233    0.610699   1.82917  
C  0.396187  3.55682    4.08942   -0.251431    0.491989   0.180541 
C -0.763896  1.68076    3.12812   -0.56196    -1.23011   -1.07013  
C -0.854514  0.300258   3.36125    0.646845   -0.0469322 -0.130485 
C -0.912126 -0.609055   2.31618   -0.416657   -0.453048  -0.24899  
C -0.957178 -0.192117   0.987786  -1.17719     2.58478   -2.00452  
C -1.3496   -0.813645  -0.311317   1.50661    -1.91518    0.854609 
C -1.38138  -0.435309  -1.61131    0.909056    1.57401    2.21532  
C -1.43619  -1.2189    -2.80198   -1.07522    -2.02285   -1.04141  
C -0.398209 -2.03059   -3.32612   -0.391907    1.14151    1.2876   
C -0.615116 -2.88152   -4.3608    -0.0738386  -0.436162  -1.31395  
C -1.87011  -2.95387   -4.98351    0.340942    0.489694   0.961922 
N -2.07453  -3.80524   -6.09641   -0.728357   -0.663243  -0.789354 
O -3.06799  -4.52769   -6.11621    0.700453    0.664257   0.187255 
O -1.26536  -3.73338   -7.00312    0.0275823  -0.138542   0.262239 
C -2.89773  -2.15601   -4.49041    0.0869814  -0.434517  -0.234094 
C -2.69779  -1.32133   -3.41952    0.389385    0.212763   0.147853 
C -0.913437  1.20167    0.770532   0.0541995   0.427279   0.353483 
C -0.864036  2.10707    1.79182    0.261339    0.0708368  0.399853 
H -2.3736    3.53151    4.79054   -0.238698    0.177438   0.0880301
H -1.3407    2.98688    6.16699   -0.112961   -0.186954  -1.04138  
H -2.26609   1.80697    5.20553   -0.145694   -0.0613103 -0.0346202
H  0.131081  4.31426    4.81005    0.163586    0.321166   0.414586 
H  1.42739   3.2102     4.30711   -0.609512   -0.223092  -0.116251 
H  0.386088  4.0612     3.13441    0.257695    0.097354  -0.513141 
H -0.73935  -0.0663661  4.38233   -0.220083    0.0983369 -0.329213 
H -0.966873 -1.6584     2.56845   -0.00878798 -0.128092  -0.113659 
H -1.37192  -1.86119   -0.0402462 -0.402317   -0.706819  -0.910534 
H -1.3155    0.628298  -1.87607   -0.0446932  -0.150663   0.279655 
H  0.579018 -1.96101   -2.87478    0.0279563  -0.0650754  0.085638 
H  0.201497 -3.48193   -4.75172   -0.176091    0.0346648  0.0654895
H -3.86814  -2.21241   -4.92874   -0.423049   -0.0940107 -0.313515 
H -3.54909  -0.751399  -3.05873    0.301511   -0.0153354  0.0543669
H -0.978554  1.5807    -0.24426   -0.0229308  -0.0468753  0.30745  
H -0.964444  3.15704    1.58159    0.241703    0.223225  -0.0347169
36
Energy=-233.169021177 Properties=species:S:1:pos:R:3:forces:R:3
C -1.88509    0.75475    5.61129  -0.534681   -0.622756    0.126098  
N -1.95804   -0.472413   4.80794  -0.661085    0.371134    2.1144    
C -1.93203   -1.72218    5.51877   0.483592   -0.186768   -0.0324768 
C -1.67671   -0.452648   3.48106   0.484717    0.513445   -1.40277   
C -2.49399    0.246767   2.58037  -0.404002   -0.329141   -0.163958  
C -2.26098    0.2134     1.21401  -0.226507    0.496894    0.691533  
C -1.1628    -0.454635   0.677139  0.170664    0.366591    0.674317  
C -0.835231  -0.379464  -0.714991  0.117965    0.0284393  -0.858139  
C -1.25874    0.558854  -1.59496  -2.11923     1.4063      0.54808   
C -1.16584    0.704955  -3.0242    1.95799    -1.39125    -0.431603  
C -1.85939    1.48051   -3.98777  -0.0396245  -0.229472    1.93396   
C -1.48391    1.49569   -5.2918    0.00667748 -0.229956   -1.06404   
C -0.418998   0.702546  -5.74445  -0.533439    0.0959793   0.589515  
N -0.0695323  0.661052  -7.11591  -0.172855    0.44715    -0.667233  
O -0.921051   0.974929  -7.94398   0.417559   -0.177794    0.565101  
O  1.07277    0.348075  -7.39739  -0.0662955  -0.153365   -0.0175032 
C  0.265914  -0.0742099 -4.81532   0.197196    0.100429   -0.0972312 
C -0.0820922 -0.0658084 -3.48781   0.155088   -0.00870165 -0.859517  
C -0.322579  -1.11383    1.59976   0.2372     -0.05135    -0.733434  
C -0.53769   -1.08194    2.94807  -0.411729    0.0308739   0.19495   
H -0.844152   1.0503     5.71667   0.169575    0.211436    0.181166  
H -2.34323    0.639644   6.63442   0.448508   -0.175518   -1.08762   
H -2.43807    1.53032    5.09473   0.0184087   0.238256   -0.0692477 
H -2.52376   -2.43411    4.96533  -0.0568905  -0.424937   -0.386196  
H -0.927257  -2.15958    5.69206  -0.256529    0.25733    -0.00841784
H -2.43852   -1.61148    6.46628   0.0613276   0.18935     0.357519  
H -3.40725    0.711293   2.95513   0.378273    0.0111813  -0.0879758 
H -2.93851    0.76418    0.577324  0.0218229  -0.136679   -0.0794134 
H -0.164403  -1.16852   -1.02918  -0.0328442  -0.05569    -0.163849  
H -1.90522    1.3789    -1.25544   0.0580994  -0.37365     0.664972  
H -2.69914    2.07101   -3.65663  -0.0571476   0.108968    0.0124142 
H -2.04151    2.08827   -6.01158   0.16499    -0.0831099   0.0929867 
H  1.09626   -0.665024  -5.12912   0.35691    -0.278271   -0.335512  
H  0.514333  -0.66561   -2.80648  -0.245667    0.236339   -0.21305   
H  0.565025  -1.62193    1.23686  -0.0563567   0.100892   -0.0729557 
H  0.200049  -1.48731    3.6175   -0.0316703  -0.302573    0.0851237 
36
Energy=-232.562848853 Properties=species:S:1:pos:R:3:forces:R:3
C -1.66453   1.75294    -5.59756   0.183431    0.956846    0.591183 
N -0.672654  1.78963    -4.51522  -0.197806    0.431588   -2.07648  
C  0.705618  1.87835    -4.91467   0.130585   -0.509039   -0.0246592
C -0.995021  1.39595    -3.25774  -0.701027   -0.578713    1.3086   
C -1.93002   2.11157    -2.49484   0.437682    0.274535    0.174678 
C -2.21275   1.7643     -1.18266  -0.552613   -0.324539    0.409261 
C -1.63788   0.645638   -0.583821  1.8387     -2.34891    -0.445135 
C -1.81569  -0.160744    0.652914 -1.01272     2.03834     1.31999  
C -0.920479 -0.671193    1.53165   1.74245     0.937627   -1.61559  
C -1.00675  -1.13644     2.88637  -2.30634    -0.712261    0.885571 
C -0.355901 -0.676269    4.05923   0.157659    0.1883     -1.84614  
C -0.725612 -1.10591     5.29229   0.0151442  -0.5445      0.944507 
C -1.73959  -2.06277     5.44808   0.532204    0.352887   -0.565209 
N -2.07626  -2.56441     6.7286   -0.0536189   0.294118    0.768792 
O -1.44748  -2.15578     7.70172  -0.293606   -0.267068   -0.654463 
O -3.00045  -3.35392     6.79631   0.105589   -0.0517997   0.0754198
C -2.38158  -2.53473     4.30753  -0.0615306  -0.04602     0.222595 
C -2.0408   -2.07679     3.05948  -0.0538397   0.0435961   0.338961 
C -0.735478 -0.0922262  -1.37942   0.224842    0.0557647  -0.396757 
C -0.454724  0.235735   -2.67512   0.0653138   0.342111   -0.332013 
H -1.27288   1.15389    -6.41594  -0.0306046  -0.0119523  -0.128771 
H -1.93918   2.77504    -5.98461   0.417869   -0.736983    0.311447 
H -2.56926   1.30026    -5.20939  -0.143737   -0.0877961  -0.0233186
H  1.32046   1.59097    -4.07641   0.264465   -0.270264    0.274479 
H  0.983697  1.25046    -5.78608  -0.307431    0.207003    0.314463 
H  0.970512  2.9053     -5.11895  -0.0122798   0.486597   -0.39836  
H -2.33698   3.03859    -2.90141  -0.0205617  -0.41642     0.0911385
H -2.9334    2.36782    -0.649556  0.00307905 -0.00978581  0.166028 
H -2.84622  -0.00266575  0.943357 -0.243966   -0.374189    0.771385 
H  0.131545 -0.787675    1.23947  -0.101512    0.649255   -0.455032 
H  0.445876  0.0369188   3.94948   0.0146614   0.115048    0.0114176
H -0.200766 -0.747391    6.17328  -0.175481   -0.0471669  -0.115369 
H -3.17403  -3.24206     4.40091  -0.32286    -0.389743    0.20016  
H -2.6038   -2.45682     2.21195   0.263167    0.180973    0.0714705
H -0.284717 -0.991331   -0.971823 -0.132213    0.129755   -0.0894289
H  0.135809 -0.429464   -3.27969   0.326903    0.0428034  -0.0848147
36
Energy=-232.92636022 Properties=species:S:1:pos:R:3:forces:R:3
C -4.75684   1.43162   -4.3491     -0.175902  -0.526604   0.622984 
N -4.32608   0.170561  -3.73188    -0.405974   0.774195  -2.19335  
C -5.01848  -1.0283    -4.1202     -0.661832   0.100336   0.201233 
C -3.5548    0.178199  -2.61597     0.938407   0.40105    1.43854  
C -2.2462    0.683155  -2.64656     0.155019  -0.447516  -0.151819 
C -1.42193   0.628331  -1.53305    -0.020053   0.216628  -0.164653 
C -1.87728   0.137307  -0.311557   -1.2578    -0.370881  -0.551915 
C -1.13892   0.0226347  0.914953    1.89606    0.437183   0.12708  
C  0.206879 -0.12682    0.940149   -1.58696   -1.04089   -1.35509  
C  1.04666  -0.296687   2.08337     1.12867    0.732303   1.99844  
C  1.24005  -1.42142    2.92512    -0.996211   0.683734  -1.67871  
C  2.069    -1.3717     3.99846     0.801343   0.189062   1.16846  
C  2.73138  -0.184072   4.34314    -0.833953  -0.452699  -1.14241  
N  3.54492  -0.125546   5.50057     1.36229    0.144453   0.96807  
O  4.69202  -0.561773   5.44433    -1.12456    0.204443  -0.12461  
O  3.06265   0.399694   6.48727     0.0678189 -0.167283  -0.299686 
C  2.54444   0.933331   3.53555     0.374391  -0.26887    0.452819 
C  1.73863   0.881188   2.42585    -0.0580493 -0.414322  -0.13352  
C -3.21107  -0.323092  -0.283448    0.235018   0.30392    0.529853 
C -4.03461  -0.267438  -1.37153     0.0469002  0.0620847 -0.551257 
H -3.90255   2.0961    -4.45225    -0.055686   0.0765934  0.0403959
H -5.56538   1.95527   -3.76429     0.630708  -0.438752  -0.259682 
H -5.16336   1.19933   -5.3263      0.0215892  0.0619704 -0.175395 
H -5.94854  -1.05245   -3.57459    -0.990681  -0.286366   0.0229967
H -5.24447  -1.10619   -5.20361     0.375776   0.334435   0.575106 
H -4.48439  -1.91264   -3.80517     0.484889  -0.116901  -0.0549235
H -1.82964   0.998677  -3.60427    -0.184036   0.0964777  0.346466 
H -0.420938  1.0234    -1.63159     0.0549598 -0.0402613  0.119197 
H -1.69111   0.208921   1.82693     0.0582537 -0.365501   0.0397188
H  0.761352 -0.273178   0.00375507 -0.40126    0.174446   0.142701 
H  0.712075 -2.33149    2.6873     -0.0244763 -0.0544978 -0.0066748
H  2.18821  -2.24421    4.63461     0.0370549  0.127793  -0.134492 
H  3.05783   1.84045    3.76038     0.241079   0.420662   0.225651 
H  1.66234   1.7765     1.8157     -0.158021  -0.270952   0.0482609
H -3.62554  -0.685397   0.651785    0.130628   0.0508689 -0.0179633
H -5.07767  -0.507513  -1.26614    -0.105387  -0.330341  -0.0718303
36
Energy=-233.969793635 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74426   1.16025   -0.447981   -0.0351529  0.390907   -0.195982   
N  6.09751   0.105555   0.267316    0.224003  -0.266813    0.443703   
C  6.8841   -0.755047   1.12134    -0.0880701 -0.38234    -0.543293   
C  4.74901  -0.0486459  0.199696   -1.09145   -0.182829    0.24705    
C  3.88604   1.06652    0.215379   -0.281903  -0.487391   -0.157756   
C  2.51616   0.942288   0.155763    0.217898  -0.263841    0.00234568 
C  1.92189  -0.326226   0.0971015  -0.339941  -0.00738135  0.0173136  
C  0.497148 -0.538347  -0.00120865  0.142845  -0.281852   -0.159851   
C -0.437969  0.426801   0.0233576   0.0802944  0.536215    0.229476   
C -1.85462   0.275415  -0.117724   -0.604975  -0.153394    0.0367721  
C -2.48009  -0.983727  -0.262732   -0.0817653  0.553069   -0.0968685  
C -3.84347  -1.08085   -0.411589   -0.168923   0.843274    0.000667227
C -4.64373   0.0912693 -0.424233    0.523802  -0.549943    0.106802   
N -6.06271  -0.0326014 -0.582898    0.233098  -0.498527   -0.0217544  
O -6.49991  -1.15551   -0.795543    0.0233373  0.336104    0.0458282  
O -6.75071   0.963844  -0.492411    0.0541022  0.117361   -0.0096059  
C -4.04206   1.34291   -0.279396    0.275615  -0.52547     0.0739605  
C -2.67462   1.42226   -0.107679    0.0938168 -0.0583379  -0.35111    
C  2.77112  -1.43611    0.134199   -0.193549  -0.483388   -0.0890798  
C  4.13151  -1.32146    0.184875    0.535448   0.504814    0.111083   
H  7.42849   0.724211  -1.17241     0.371966  -0.0338066  -0.0812567  
H  7.29684   1.88045    0.180361   -0.18209   -0.311417   -0.0073379  
H  5.99124   1.70417   -1.02609     0.156553  -0.00896983  0.142821   
H  6.23897  -1.31641    1.79391    -0.0870594  0.118803    0.00141718 
H  7.49038  -1.48777    0.570553   -0.0578287  0.100222   -0.171177   
H  7.56093  -0.158259   1.7057      0.324349   0.372239    0.32932    
H  4.28615   2.04509    0.320856    0.359613   0.542422   -0.0396887  
H  1.90907   1.83537    0.171358    0.0459401 -0.0650452   0.00808524 
H  0.19198  -1.57607   -0.150598    0.150786   0.277719    0.0744714  
H -0.12671   1.45536    0.207403   -0.0211365 -0.220379   -0.135048   
H -1.85179  -1.85483   -0.293626   -0.128061  -0.203542    0.0548076  
H -4.32015  -2.03294   -0.529138   -0.15601   -0.207195   -0.0274222  
H -4.64826   2.2221    -0.301719   -0.236305   0.29711    -0.00396101 
H -2.20011   2.3976    -0.0654161  -0.107633  -0.139816    0.157182   
H  2.36563  -2.44804    0.102385   -0.10497    0.334197    0.00532376 
H  4.72679  -2.21918    0.200031    0.153354   0.00722172  0.00276141 
36
Energy=-233.236000699 Properties=species:S:1:pos:R:3:forces:R:3
C  6.23083   -1.25051   2.43136    0.204182    0.479504   -0.0281494
N  5.00881   -1.98665   2.34706    0.123727   -0.464924    0.503145 
C  4.8619    -3.2013    3.11632   -0.075528   -0.183905   -0.443967 
C  3.97003   -1.52205   1.60418   -1.21474     0.368978   -0.470207 
C  3.6375    -0.151694  1.5926    -0.205564   -0.490337   -0.367377 
C  2.58685    0.348027  0.856425  -0.305136   -0.373219   -0.179996 
C  1.78367   -0.512036  0.0942368  0.101939   -0.265847    0.373879 
C  0.642896  -0.108717 -0.696773  -0.582103    1.00626    -0.629294 
C -0.14855    0.945018 -0.432558   0.92844    -0.62825     1.34937  
C -1.25611    1.50824  -1.15155   -1.2344      0.369881   -1.79441  
C -2.5779     1.01277  -1.08037    1.03069     0.284968   -0.097838 
C -3.56809    1.52751  -1.88346    0.279662    1.03434    -0.769222 
C -3.27111    2.56807  -2.80185    0.444763   -0.724158    1.25527  
N -4.32471    3.09151  -3.62048   -0.529452   -0.00583766 -1.01048  
O -4.46328    2.57973  -4.72328    0.137616    0.259938    0.63632  
O -5.01588    3.99371  -3.19301    0.354435   -0.306387    0.0847055
C -1.97104    3.0709   -2.8829    -0.758043   -0.327907    0.288641 
C -0.993173   2.55948  -2.0535     0.125293   -0.634442    0.16277  
C  2.0772    -1.87797   0.14406   -0.176254   -0.171153   -0.436122 
C  3.12282   -2.38097   0.865217   0.637948    0.245407    0.580795 
H  7.0023    -1.78284   1.87947    0.389505   -0.183739    0.0240568
H  6.59042   -1.05828   3.45732   -0.285963   -0.144129   -0.243785 
H  6.09507   -0.292003  1.92154    0.104354   -0.119701    0.181162 
H  4.04348   -3.10628   3.82682   -0.156658    0.0633129   0.154111 
H  4.65458   -4.08964   2.50336    0.0835144   0.197778   -0.0662852
H  5.77122   -3.39366   3.65656    0.371983   -0.00589112  0.222947 
H  4.17818    0.530241  2.20206    0.443049    0.352357    0.312599 
H  2.38304    1.40812   0.889187  -0.0584583  -0.016975   -0.068162 
H  0.500204  -0.666381 -1.62465   -0.12936     0.063377    0.274571 
H -0.0209242  1.47417   0.512112   0.348801   -0.0947483   0.0427953
H -2.77153    0.19608  -0.409506  -0.146778   -0.0997172   0.0921279
H -4.56931    1.14941  -1.83747   -0.246069   -0.111747    0.028922 
H -1.75106    3.84575  -3.58444    0.11669     0.283391   -0.234773 
H  0.0309168  2.90139  -2.16569   -0.194864    0.0356059   0.115644 
H  1.48037   -2.59606  -0.419483  -0.00139156  0.350808    0.075989 
H  3.29867   -3.44367   0.850296   0.0741709  -0.04289     0.080258 
36
Energy=-233.463605907 Properties=species:S:1:pos:R:3:forces:R:3
C  6.44835   2.13945   -0.347054  -0.28014     0.755657  -0.0555717 
N  6.00701   0.951272   0.313331   1.19548    -0.0222851  0.41654   
C  6.96039   0.190207   1.0883     0.31741    -0.210011  -0.519482  
C  4.70457   0.566674   0.263015  -1.03362    -0.370163   0.23922   
C  3.66136   1.50866    0.376815  -0.176112   -0.590788  -0.17391   
C  2.33293   1.14919    0.337081   0.271827   -0.273907  -0.067655  
C  1.96734  -0.197377   0.199873  -0.174411    0.155373   0.0248863 
C  0.59692  -0.638074   0.0836114 -0.544371   -0.306449   0.160189  
C -0.478327  0.154193  -0.0670911  0.712788    1.32721   -0.596744  
C -1.85861  -0.163479  -0.320895  -0.960884   -1.46289    0.585619  
C -2.69477   0.306443  -1.35901    0.653073   -0.0293644  0.784198  
C -4.00825  -0.0915464 -1.44125   -0.232838   -0.568973   0.914221  
C -4.54394  -0.98323   -0.475656   0.673869    0.410074  -0.520235  
N -5.91501  -1.38694   -0.581756  -0.293529    0.430594  -0.193819  
O -6.70223  -0.557376  -1.01694    0.317523   -0.312213   0.0656432 
O -6.22305  -2.51237   -0.245674   0.187939    0.075145   0.135739  
C -3.73077  -1.45913    0.55481   -0.0272267   0.180742  -0.594809  
C -2.40793  -1.06839    0.610303  -0.294831    0.183152  -0.00433603
C  2.99784  -1.14014    0.139372  -0.242383   -0.47771   -0.0505697 
C  4.31833  -0.791151   0.169701   0.460808    0.653      0.142198  
H  6.53001   1.94804   -1.41467    0.250572    0.0158087 -0.343389  
H  7.40455   2.55301    0.0183045 -0.499828   -0.43472    0.030739  
H  5.66977   2.89924   -0.230344   0.307969    0.227581  -0.0472409 
H  7.01033  -0.834466   0.726068   0.112461   -0.210768   0.0293786 
H  7.98183   0.594255   1.05308   -0.466045    0.115583  -0.252795  
H  6.65843   0.180288   2.12002   -0.18414    -0.109323   0.636853  
H  3.88799   2.53313    0.543937   0.184269    0.588796   0.00191398
H  1.58026   1.91819    0.429489   0.0366879  -0.0600491  0.0347035 
H  0.464981 -1.72181    0.104298  -0.0472918   0.234522  -0.183521  
H -0.34039   1.2356    -0.0519906  0.288783   -0.0585668 -0.230273  
H -2.28137   1.01393   -2.05407   -0.00833839  0.0500418 -0.241576  
H -4.6469    0.26833   -2.22236   -0.166912    0.0690863 -0.18358   
H -4.14286  -2.12053    1.28535   -0.178456   -0.243339   0.256647  
H -1.79585  -1.38256    1.44989   -0.0840155  -0.0576258 -0.235996  
H  2.77419  -2.20326    0.0434225 -0.167196    0.305225   0.0271791 
H  5.06119  -1.56885    0.107871   0.0911104   0.0215488  0.00963343
36
Energy=-233.671402004 Properties=species:S:1:pos:R:3:forces:R:3
C -3.01389   3.23294    2.08635   -0.253513    0.913384   -0.260261  
N -3.03357   2.30188    1.00109   -0.547163    0.12545    -0.118754  
C -4.21268   2.17218    0.175485  -0.203      -0.040523    0.561032  
C -1.92766   1.55862    0.734041   0.988928   -0.6893     -0.52789   
C -0.639171  2.13066    0.768085  -0.0524983  -0.659867   -0.0223676 
C  0.499084  1.4058     0.495136  -0.23606    -0.207064   -0.129334  
C  0.409319  0.0507029  0.146733   0.0380267  -0.0829618  -0.174865  
C  1.54417  -0.790421  -0.154113   0.184124   -0.215006    0.240537  
C  2.77899  -0.347686  -0.446948  -0.164778    0.682953   -0.273596  
C  3.96096  -1.11695   -0.695089   0.665678   -0.644668   -0.101125  
C  3.91726  -2.48053   -1.06442    0.262858    0.513571    0.33329   
C  5.07521  -3.19687   -1.25515    0.801207    0.55842     0.314854  
C  6.33689  -2.57105   -1.07919   -0.971765   -0.00532549 -0.199957  
N  7.53079  -3.33607   -1.28758    0.0616661  -0.550536    0.269038  
O  7.57856  -4.43727   -0.7562    -0.125873    0.381556   -0.292635  
O  8.41844  -2.86658   -1.97028   -0.139584    0.198288    0.15422   
C  6.3979   -1.22391   -0.717135  -0.412702   -0.445249   -0.356293  
C  5.22655  -0.512342  -0.55196   -0.269243   -0.0934046   0.259635  
C -0.869564 -0.507367   0.0605765 -0.00253049 -0.52979     0.030275  
C -2.00336   0.202563   0.337874  -0.24225     0.745752    0.138218  
H -2.07468   3.78011    2.04671    0.0663521   0.108905    0.35243   
H -3.14832   2.82245    3.10236    0.00551506 -0.228791   -0.458846  
H -3.80395   3.96559    1.89631   -0.0272803  -0.0240336   0.240628  
H -4.96665   1.57579    0.684905  -0.32776    -0.180069    0.048771  
H -4.68158   3.13217   -0.0821609  0.368304    0.0170695   0.257367  
H -3.95193   1.68826   -0.7484     0.161958   -0.237051   -0.342464  
H -0.52475   3.1681     0.966667   0.0255408   0.564071    0.230434  
H  1.45753   1.90172    0.538094  -0.024396   -0.0621839   0.00819151
H  1.36863  -1.86396   -0.0591618 -0.00200789  0.283748   -0.0923507 
H  2.93673   0.72366   -0.573528  -0.0897859  -0.142165    0.253126  
H  2.95255  -2.94583   -1.15028   -0.0276899  -0.165607   -0.174737  
H  5.04591  -4.23238   -1.52789    0.0210933  -0.262835   -0.0697112 
H  7.35022  -0.761659  -0.574509   0.336628    0.172198    0.0404705 
H  5.27329   0.514396  -0.202851   0.0111311  -0.116033   -0.189609  
H -1.00228  -1.55383   -0.21644    0.257353    0.236755    0.035625  
H -2.95663  -0.293448   0.262052  -0.136482    0.0803418   0.0166535 
36
Energy=-233.329783174 Properties=species:S:1:pos:R:3:forces:R:3
C  6.67998   -1.07615     -0.500155  0.584243   -0.147235   -0.166281  
N  5.91526   -1.08837      0.707483  0.327464    0.455614    0.316322  
C  6.54523   -1.37795      1.97556   0.020493    0.0944252  -0.103833  
C  4.59856   -0.755034     0.663063 -1.23436     0.479846    0.256748  
C  4.14203    0.305887    -0.146009 -0.376177   -0.379024    0.30689   
C  2.8162     0.672053    -0.206496 -0.0586673  -0.393887    0.0971877 
C  1.85974   -8.03264e-05  0.567547  0.0512454  -0.0849732  -0.617332  
C  0.434536   0.228725     0.452907 -0.652613    0.372349    0.519495  
C -0.277584   0.504725    -0.653106  0.862361    0.0282514  -1.72188   
C -1.68415    0.702236    -0.892354 -0.901285    0.154582    1.62351   
C -2.36026    0.82526     -2.12743   0.74426     0.00708396  0.756415  
C -3.70886    1.08958     -2.16978  -0.439865   -0.0761072   1.09776   
C -4.44209    1.24583     -0.964622  0.938919   -0.502732   -0.801554  
N -5.84823    1.51219     -1.04275  -0.487735    0.658999    0.291951  
O -6.2251     2.57709     -0.5724    0.180191   -0.510697   -0.070633  
O -6.58189    0.695049    -1.56087   0.384428    0.077516   -0.0428964 
C -3.79004    1.12465      0.26409  -0.0240101   0.0363884  -0.604866  
C -2.44031    0.83615      0.290028 -0.388345    0.394594   -0.167821  
C  2.31526   -1.01802      1.41059  -0.49181    -0.0635566   0.379218  
C  3.62757   -1.39305      1.47035   0.766018    0.28724    -0.248865  
H  7.72889   -1.16036     -0.224815  0.157956    0.172293   -0.154535  
H  6.54763   -0.190314    -1.14562  -0.00992278 -0.311434    0.415138  
H  6.44244   -1.97243     -1.08097  -0.0860579   0.015564   -0.259747  
H  7.62825   -1.3429       1.87809  -0.0049371  -0.025513   -0.0985042 
H  6.27142   -0.678548     2.77788  -0.160725    0.072041   -0.3654    
H  6.25662   -2.36149      2.29972   0.0159765  -0.671951    0.329632  
H  4.83713    0.884613    -0.70343   0.439723    0.217076   -0.349576  
H  2.52944    1.49375     -0.846016 -0.101412   -0.0126834   0.0612366 
H -0.0735956  0.176966     1.41801   0.00245245 -0.288895   -0.225317  
H  0.244236   0.588158    -1.60675   0.465268   -0.190559    0.150059  
H -1.77846    0.74618     -3.02732  -0.00907691 -0.0397212  -0.24539   
H -4.22313    1.19079     -3.10401  -0.106742    0.00753919 -0.235323  
H -4.34482    1.25514      1.16749  -0.212853    0.0489071   0.334053  
H -1.92045    0.811397     1.2426   -0.304061   -0.107507   -0.216108  
H  1.61902   -1.56882      2.04408  -0.0110575   0.251171   -0.249079  
H  3.90782   -2.19349      2.13461   0.120711   -0.0250042   0.00931596
36
Energy=-233.282912766 Properties=species:S:1:pos:R:3:forces:R:3
C  2.17373   -5.08083  -2.39947    0.140412  -0.310985  -0.243373 
N  1.21779   -4.65778  -1.4248    -0.488864  -0.160353   0.315097 
C  0.423515  -5.63331  -0.713324  -0.0560323  0.202282   0.0158501
C  1.10915   -3.33861  -1.11693   -0.0749706  1.26978    0.714811 
C  2.25194   -2.52065  -1.00054   -0.633579   0.0550433 -0.123694 
C  2.17475   -1.18327  -0.682745  -0.508306   0.25399    0.233024 
C  0.930965  -0.583793 -0.439094  -0.115486  -0.57675    0.251053 
C  0.704566   0.793951 -0.0583351  0.736208   1.41403   -0.125541 
C  1.46675    1.50219   0.792566   0.292933  -1.6253     0.359694 
C  1.45783    2.88382   1.1887    -0.762425   1.90515   -0.465979 
C  0.995094   3.37081   2.43224    0.36672   -0.42709   -0.839102 
C  0.907963   4.72182   2.67218    0.295371   0.660338  -0.937355 
C  1.28186    5.64949   1.66518   -0.266338  -1.16735    0.554185 
N  1.17134    7.05001   1.94918    0.465211   0.68735   -0.23801  
O  2.1902     7.71415   1.81448   -0.460644  -0.34576   -0.0298324
O  0.0970405  7.50542   2.28521    0.170589  -0.355162   0.0829434
C  1.74373    5.18518   0.432023   0.0165053  0.0588232  0.818433 
C  1.84734    3.82587   0.21476   -0.489827  -0.255624   0.0789258
C -0.200425  -1.40258  -0.501891  -0.385602   0.261352  -0.144808 
C -0.133343  -2.72837  -0.824669   0.592386  -0.576911  -0.206969 
H  1.9303    -6.1013   -2.68669    0.144762  -0.156492   0.0427084
H  3.22905   -5.03982  -2.07782   -0.311049  -0.0564085  0.0508576
H  2.05767   -4.47237  -3.30135    0.161229   0.119138   0.04627  
H  1.0428    -6.19397  -0.0163271  0.196169  -0.178968   0.148435 
H -0.399735  -5.19511  -0.131876   0.453968   0.128479  -0.27647  
H -0.0143749 -6.31729  -1.4177    -0.260794  -0.494933  -0.352788 
H  3.22009   -2.9429   -1.11543    0.492161  -0.316123  -0.252151 
H  3.08705   -0.610006 -0.608762  -0.0558257  0.0953957  0.0265139
H -0.0875151  1.29887  -0.61509    0.0346606 -0.0732262  0.315926 
H  2.23227    0.982524  1.3693    -0.0373504 -0.396215  -0.169424 
H  0.676661   2.65214   3.16481   -0.0316472 -0.0275083  0.212595 
H  0.550744   5.09451   3.6108    -0.115583   0.0870237  0.225622 
H  2.01227    5.88814  -0.326046   0.11099    0.247772  -0.274185 
H  2.13943    3.46536  -0.766552   0.0609495  0.0503468  0.210338 
H -1.19366   -0.994458 -0.311236   0.344339   0.11045    0.0180991
H -1.04653   -3.29838  -0.865554  -0.0212403 -0.105588  -0.0416993
36
Energy=-233.195980614 Properties=species:S:1:pos:R:3:forces:R:3
C  4.935      4.37627   0.244744   0.498878   0.756389  -0.497188 
N  3.52857    4.33322  -0.0106203 -0.361298   0.350805   0.838306 
C  2.75954    5.55334  -0.103418   0.0532893 -0.0615041  0.734365 
C  2.92485    3.12967  -0.194483  -0.8778    -1.0796    -0.408364 
C  3.53114    2.12111  -0.971519  -0.586824   0.111817   0.354588 
C  2.94135    0.895002 -1.18214   -0.728368  -0.395314   0.0922999
C  1.68173    0.611667 -0.63551   -0.252392   0.215144   1.91386  
C  0.961205  -0.662065 -0.524735   0.347185  -0.925528  -1.7909   
C  0.479628  -1.41054   0.482451   1.09563    1.37122    0.371237 
C -0.204034  -2.66785   0.422086  -0.808151  -0.992344  -0.460306 
C  0.0921472 -3.64877  -0.551442  -0.397333   0.473672   0.403056 
C -0.627019  -4.81888  -0.614972  -0.648096  -0.0740863  0.816167 
C -1.68469   -5.05533   0.301467   0.752663   0.449725  -0.459149 
N -2.42467   -6.27932   0.210073   0.306406  -0.442297  -0.0606381
O -1.80289   -7.27769  -0.127479  -0.238464   0.448998   0.0105748
O -3.60858   -6.26906   0.479642   0.11033    0.167158   0.0949613
C -1.98857   -4.09786   1.27125    0.365155  -0.137324  -0.52472  
C -1.24224   -2.93839   1.33679    0.131491   0.286429  -0.280569 
C  1.0536     1.62703   0.0917342 -0.203338   0.167597   0.362445 
C  1.63542    2.84326   0.312379   0.653783   0.510586  -0.338436 
H  5.44694    4.10028  -0.674411   0.526685  -0.142003  -0.0796293
H  5.31634    3.75059   1.07055   -0.561424   0.101856  -0.258583 
H  5.20079    5.41899   0.442651   0.0637518 -0.145318   0.148241 
H  1.69584    5.33852  -0.0255649  0.0876876 -0.0218258 -0.1131   
H  2.99824    6.28584   0.680358   0.118816  -0.28493    0.0292579
H  2.9506     6.02708  -1.04936    0.0734948  0.322725  -0.642626 
H  4.45701    2.31045  -1.45704    0.583197   0.12516   -0.109867 
H  3.45694    0.163893 -1.78717   -0.0349388 -0.109297   0.0459178
H  0.813264  -0.9917   -1.55515   -0.265269  -0.675498   0.0844208
H  0.662324  -1.0907    1.50862   -0.125013   0.286048  -0.127282 
H  0.867917  -3.43113  -1.26232    0.133478  -0.101135  -0.104328 
H -0.410181  -5.5613   -1.35612    0.0334852 -0.214019  -0.16367  
H -2.7934    -4.27627   1.95048   -0.293901  -0.068606   0.235647 
H -1.52332   -2.16484   2.04451    0.146266  -0.196991   0.014483 
H  0.068274   1.46834   0.531493   0.278464  -0.178958  -0.187652 
H  1.09922    3.57657   0.891377   0.022479   0.101254   0.0571733
36
Energy=-233.56983036 Properties=species:S:1:pos:R:3:forces:R:3
C  5.78226    0.676962   -3.17124     0.897549     0.127802   -0.261752 
N  5.33105   -0.533406   -2.55798    -0.427696    -0.0142166  -0.418408 
C  6.04521   -1.77481    -2.75192    -0.114165     0.193026   -0.698967 
C  4.24048   -0.49146    -1.74824    -0.897421    -0.400527    0.957699 
C  4.05187    0.56508    -0.833511   -0.265205    -0.465658   -0.154627 
C  2.96174    0.631595    0.00478238 -0.380803    -0.253547   -0.270613 
C  1.99363   -0.382435   -0.010425   -0.0494736    0.600983   -0.71495  
C  0.727362  -0.315712    0.696172   -0.154619    -0.329381    1.01702  
C -0.215574   0.642072    0.687413    1.01909      0.506984   -0.33455  
C -1.42356    0.703128    1.45383    -0.838321    -0.219723    0.487456 
C -1.61777   -0.0572668   2.62931    -0.207594     0.245351   -0.524992 
C -2.80713   -0.00134694  3.31683    -0.453728     0.563319   -0.540251 
C -3.86212    0.824656    2.84869     0.899895    -0.608592    0.430338 
N -5.08627    0.856737    3.59353    -0.21614      0.44149    -0.537155 
O -5.92207    1.67013     3.22321     0.125598    -0.222242    0.185837 
O -5.2414     0.0910734   4.52312     0.165352     0.0142209  -0.049864 
C -3.68581    1.58446     1.69059     0.356899    -0.299621    0.366407 
C -2.47768    1.53514     1.0245      0.0856294   -0.32038    -0.132066 
C  2.20328   -1.45816    -0.878333   -0.360751    -0.4249      0.215211 
C  3.27774   -1.52774    -1.71922     0.72111      0.403239   -0.0327404
H  6.72674    0.944293   -2.70263     0.354354     0.528331    0.0539118
H  5.10019    1.54389    -3.12577     0.0784694   -0.786428    0.16862  
H  6.00972    0.463814   -4.22001    -0.117467     0.131079   -0.134554 
H  5.35174   -2.57591    -2.99891    -0.000150942 -0.105167   -0.0189943
H  6.79072   -1.73432    -3.5584     -0.336627     0.34498     0.139862 
H  6.56822   -2.0333     -1.84894     0.300586    -0.221307    0.562583 
H  4.78895    1.32474    -0.741629    0.466827     0.434404   -0.12721  
H  2.87422    1.4673      0.683265   -0.11208     -0.0487418   0.0309705
H  0.595145  -1.19163     1.33461    -0.350902     0.0255839  -0.202058 
H -0.0581276  1.52875     0.0728417   0.0575214   -0.258313   -0.133952 
H -0.822331  -0.708394    2.94213     0.0439769   -0.0428062   0.223768 
H -2.9605    -0.581875    4.20395    -0.0785933   -0.119209    0.22825  
H -4.48762    2.19497     1.3366     -0.292508     0.207965   -0.1057   
H -2.36544    2.07094     0.087177    0.0238406    0.0469292   0.226147 
H  1.48973   -2.28158    -0.926058    0.0218597    0.327689    0.159671 
H  3.37168   -2.38095    -2.37014     0.0356913   -0.00261702 -0.0603521
36
Energy=-233.467508164 Properties=species:S:1:pos:R:3:forces:R:3
C  2.2578     3.41385     -4.5479     0.136972     0.413701  -0.50236   
N  1.98973    2.01612     -4.41411    0.161589    -0.220424  -0.284292  
C  2.15665    1.12261     -5.53772   -0.4125      -0.0570313  0.152524  
C  1.63792    1.52154     -3.19821   -0.175846    -0.814495   1.19153   
C  2.26466    1.97306     -2.01842   -0.596711    -0.35097   -0.169962  
C  1.9355     1.4861      -0.773402  -0.333314    -0.594519   0.160187  
C  0.959432   0.488719    -0.638299   0.232999    -0.313426  -0.76202   
C  0.527131  -0.175407     0.576587  -0.000792863  0.525339   1.19026   
C  1.31715   -0.818362     1.45353    0.433216     0.0650044 -0.766378  
C  0.963753  -1.34026      2.7391    -0.429441    -0.4724     0.833464  
C -0.377051  -1.46711      3.16785    0.651306     0.106663   0.112364  
C -0.673994  -1.94553      4.42218    0.84502     -0.0739189  0.503854  
C  0.370564  -2.3175       5.30816   -0.395257     0.157353  -0.821902  
N  0.0382695 -2.8163       6.61002   -0.450099     0.270707   0.206399  
O -0.931424  -2.31404      7.16203    0.296092    -0.233256  -0.27417   
O  0.71873   -3.69913      7.09169    0.14553      0.148137  -0.147265  
C  1.70057   -2.20105      4.89936   -0.617983    -0.0777844 -0.259232  
C  1.98164   -1.74086      3.62857   -0.112384     0.393881  -0.134368  
C  0.372756   0.000766661 -1.80967   -0.480374    -0.0895611  0.061999  
C  0.687592   0.484287    -3.04801    0.551338     0.589609  -0.421757  
H  2.75372    3.5619      -5.50458    0.231854     0.198966   0.0299428 
H  2.8728     3.86599     -3.75028   -0.244445    -0.381119  -0.337149  
H  1.30818    3.95397     -4.60785   -0.0756426    0.237025   0.171038  
H  2.961      0.415404    -5.3466     0.205218    -0.137758   0.0580963 
H  1.25856    0.533484    -5.77055    0.0383591    0.219705   0.14758   
H  2.39738    1.6946      -6.41556    0.123823     0.217306  -0.3408    
H  3.053      2.68306     -2.07523    0.337185     0.483385  -0.0747447 
H  2.45208    1.87292      0.0925795 -0.0564336   -0.079762   0.0803332 
H -0.517297   0.0121144    0.834109   0.144888    -0.20304   -0.105532  
H  2.34903   -1.03121      1.17314   -0.096091     0.340425  -0.0142286 
H -1.15059   -1.1396       2.49784   -0.212816    -0.130167   0.0220551 
H -1.68875   -2.03607      4.7532    -0.242609    -0.0395616  0.119786  
H  2.48259   -2.47126      5.5749     0.273024    -0.109721   0.242837  
H  3.01536   -1.58453      3.33661   -0.151497    -0.170513   0.00256928
H -0.384779  -0.782701    -1.76773    0.231704     0.165372   0.226233  
H  0.188644   0.0698745   -3.90813    0.044118     0.0168496 -0.0968908 
36
Energy=-233.315295424 Properties=species:S:1:pos:R:3:forces:R:3
C  2.9375    -5.52579  -0.299873   0.644709  -0.638191  -0.314706 
N  3.4963    -4.29434   0.164829  -0.234346   0.503562   0.681961 
C  4.8731    -4.21504   0.597107  -0.271223   0.0237098  0.102626 
C  2.72253   -3.17722   0.153295  -0.476137   1.45845   -0.0606019
C  1.86797   -2.8935   -0.931969   0.127281   0.148713   0.699439 
C  1.07796   -1.76679  -0.976108  -0.282322   0.726039   0.568963 
C  1.11445   -0.834694  0.0706004  1.22789   -0.0252147  0.498221 
C  0.427132   0.439454  0.256797  -1.4865     0.310244  -1.16669  
C  0.826647   1.67657  -0.0844877  0.960569  -0.813696   0.29593  
C  0.0597556  2.88581  -0.0902723 -0.731879   0.869478   0.259256 
C -1.13629    3.03135   0.64863    0.388707   0.10268   -0.545504 
C -1.86661    4.19458   0.586146   0.400476   0.566872  -0.68525  
C -1.42576    5.26926  -0.229421   0.0581165 -0.756171   0.500015 
N -2.20156    6.4733   -0.278976  -0.506491  -0.154862   0.121871 
O -3.40045    6.36722  -0.0583207  0.451624   0.0463695 -0.0224277
O -1.64162    7.52168  -0.527569   0.107613  -0.166303  -0.0955477
C -0.244874   5.143    -0.963693  -0.295322  -0.273009   0.522954 
C  0.489211   3.97748  -0.8723    -0.123218  -0.411263  -0.105563 
C  1.99885   -1.08541   1.12388    0.14648    0.0955619  0.302555 
C  2.77991   -2.2049    1.17939    0.150299  -0.77657   -0.468838 
H  3.41908   -5.76284  -1.24591   -0.112633  -0.383741  -0.502378 
H  1.84236   -5.55714  -0.436056   0.629419   0.474382   0.272187 
H  3.22725   -6.31668   0.39844   -0.158546  -0.119174   0.0920312
H  5.53753   -4.12805  -0.259993   0.168197  -0.0477862 -0.267364 
H  5.082     -3.35947   1.25452   -0.36657   -0.226658  -0.312201 
H  5.1259    -5.10507   1.14452    0.208272  -0.526006   0.266491 
H  1.85138   -3.53815  -1.77634   -0.0192468 -0.508363  -0.375707 
H  0.44411   -1.60608  -1.83565   -0.0250832  0.118057   0.0212557
H -0.610502   0.274731  0.554273  -0.026341   0.275612  -0.0585801
H  1.87262    1.83724  -0.346806  -0.158171  -0.270141  -0.273434 
H -1.47441    2.19034   1.22562   -0.106696   0.039441   0.211603 
H -2.77739    4.30568   1.139     -0.228502   0.0755219  0.128213 
H  0.0754525  5.95069  -1.58495    0.107738   0.29807   -0.210189 
H  1.36867    3.85312  -1.49627   -0.0486633  0.084672   0.206206 
H  2.07855   -0.390485  1.96063   -0.156134  -0.0276177 -0.330267 
H  3.43153   -2.34039   2.02646    0.036632  -0.0926681  0.0434685
36
Energy=-232.633451032 Properties=species:S:1:pos:R:3:forces:R:3
C -4.04514  -3.30328   -3.71796    1.14625    0.866223   -0.600873 
N -4.34971  -2.64536   -2.48459   -3.81414   -1.0992     -1.95184  
C -5.65543  -2.92038   -1.87899    0.47945    1.66039     0.296722 
C -3.4614   -2.03343   -1.70666    2.45784    1.03422     2.53191  
C -3.435    -0.60834   -1.61603   -1.5925    -2.20024    -0.16423  
C -2.55732  -0.0126888 -0.793348   0.4766     2.19498     0.673935 
C -1.68969  -0.682962   0.0360668  0.388915  -2.27747    -0.415435 
C -0.597677 -0.0555038  0.705112   0.0525966 -0.0643442   1.11006  
C -0.223478  1.22086    0.559684  -1.09196    0.291422   -0.977621 
C  0.764746  1.94982    1.2614     0.819863   0.248669    0.497347 
C  1.85814   1.33603    1.89436   -0.183737  -0.241085    0.0481916
C  2.7847    2.06404    2.60874   -1.13486    0.142391   -0.233655 
C  2.60107   3.43682    2.73023    0.625039  -0.351783   -0.478381 
N  3.62944   4.18883    3.39596   -1.03068    1.11179    -0.176779 
O  4.68626   3.68257    3.66978    0.294159  -0.60227     0.0608409
O  3.35525   5.35792    3.62175    0.104181  -0.00526058  0.0861235
C  1.56089   4.06324    2.04811   -0.0891214  0.356384    0.305808 
C  0.638891  3.34603    1.33684   -0.150748  -0.506202   -0.326269 
C -1.78473  -2.11177    0.0307612 -0.191942   1.06482    -0.729484 
C -2.61465  -2.79902   -0.825618  -0.197256   2.22982    -1.32333  
H -3.06996  -3.76855   -3.61733    0.133677  -0.745761   -0.105961 
H -3.86274  -2.49219   -4.43616   -0.0974924 -0.0109844  -0.517323 
H -4.7893   -3.95848   -4.17306    0.0590158  0.0356679   0.744263 
H -6.47238  -3.16435   -2.55806    0.421626   0.182152   -0.102101 
H -5.4455   -3.70251   -1.2105    -0.471497  -1.51953     1.11044  
H -5.92014  -2.04112   -1.23882   -0.111377  -0.479359   -0.613444 
H -4.27143  -0.0875406 -2.05851    0.362708   0.177075   -0.431935 
H -2.50795   1.0806    -0.716874  -0.302268  -0.351756   -0.293679 
H -0.126198 -0.635859   1.48621    0.186376  -0.23985    -0.106086 
H -0.814466  1.82539   -0.139018   0.333106  -0.120192    0.158866 
H  1.9334    0.260092   1.80645    0.186728   0.0878431   0.071884 
H  3.55836   1.61664    3.16405    0.824231  -0.534434    0.276007 
H  1.45285   5.12137    2.11783    0.101662   0.563204    0.0808318
H -0.201426  3.78696    0.795758   0.437365   0.160431    0.35959  
H -1.13271  -2.69032    0.612154   0.811961  -0.455244    0.9389   
H -2.51315  -3.84515   -0.973883  -0.243773  -0.602528    0.196696 
36
Energy=-230.138158234 Properties=species:S:1:pos:R:3:forces:R:3
C -0.468325   4.91804     -2.17746   -0.940121   0.135931   -2.37161  
N -1.76187    4.4044      -1.81815   -0.484979   1.44273     0.829483 
C -3.04614    5.04034     -2.14131    1.80708    0.805207   -1.66121  
C -1.92238    3.18146     -1.32076   -0.618142  -4.09817     1.11281  
C -2.133      2.98833      0.0785697 -0.836686   1.63423    -2.20669  
C -2.33377    1.74905      0.553762  -0.780363  -0.896201    2.11235  
C -2.40914    0.619348    -0.226027   4.70417   -1.62022    -0.782999 
C -1.58124   -0.560062     0.597861  -4.13563    0.324238   -1.4144   
C -0.558403  -1.4138       0.474541   1.69831    2.34245    -1.60657  
C -0.252426  -2.65451      1.09695   -0.947748  -0.696672    1.17773  
C  0.867232  -3.46208      0.837914  -0.121865   0.776481   -0.316064 
C  0.994782  -4.72121      1.38307   -1.10156    0.382325   -0.231906 
C -0.0359011 -5.20864      2.17875    0.299948   0.253569    0.0251923
N  0.138636  -6.48988      2.8071    -0.376005   0.33477     1.05159  
O  0.585487  -7.42427      2.19442    0.233086  -0.0784766  -0.589547 
O -0.148292  -6.52809      3.99418   -0.141288  -0.0142081  -0.245369 
C -1.11578   -4.38931      2.49852   -0.226639  -0.292749    0.243422 
C -1.24723   -3.13854      1.96125    0.246219   0.00505557 -0.0542763
C -2.3069     0.818004    -1.64047    0.599846  -0.00109299  1.30185  
C -2.04103    2.04622     -2.20195    0.139081   0.839454    2.42844  
H -0.629714   5.96102     -2.42991    0.391225   0.399459    0.401077 
H -0.31775    4.4437      -3.15689    0.965681   0.00737439 -0.439189 
H  0.446905   4.75009     -1.60796   -0.856349  -0.0742769   0.663214 
H -3.98913    4.52639     -1.95507    0.778906  -0.357523    0.113092 
H -2.96262    5.93165     -1.59244   -0.838353   1.61158     0.809881 
H -2.9631     5.34083     -3.21639   -0.580497  -0.29709     0.341097 
H -2.33183    3.87829      0.657423   0.565405  -0.0351432   0.227415 
H -2.48365    1.57336      1.62626    0.274893   0.311572   -0.168966 
H -2.39271   -0.833576     1.25811    0.0549228 -0.391374    0.640484 
H  0.313394  -1.05239     -0.0842668 -0.366832  -0.0687552  -0.607343 
H  1.62199   -3.05474      0.178042   0.100307  -0.14364     0.0456435
H  1.7788    -5.37633      1.13167    0.912211  -0.412752   -0.180691 
H -1.88121   -4.76066      3.1407    -0.306241  -0.309961    0.40137  
H -2.07973   -2.46247      2.16909    0.245674  -0.717026    0.133651 
H -2.322     -0.000134339 -2.2949    -0.0628667 -1.21242    -0.57443  
H -1.74954    2.1386      -3.21841   -0.294811   0.111314   -0.608518 
36
Energy=-230.778335547 Properties=species:S:1:pos:R:3:forces:R:3
C  0.501405   0.0839992   5.21345   -0.288685  -2.14155    0.0365967
N  1.32437   -0.142589    4.0586     1.78973    1.97597    3.01111  
C  2.74841   -0.445133    4.22559   -0.416838   1.00159   -1.29448  
C  0.842709  -0.263825    2.82489   -1.18465   -0.85134   -3.71573  
C  0.926948   0.823052    1.90219    1.57623   -1.42893    2.01327  
C  0.471693   0.665568    0.64924    0.399025   1.2132    -1.64193  
C -0.0366739 -0.50925     0.147906  -3.42236    0.329532   1.75117  
C -1.0909    -0.0886133  -0.923337   1.70479   -2.46417   -1.05264  
C -2.35862    0.29074    -1.12144    2.21938    0.795302   3.19991  
C -3.05122    0.451811   -2.34973   -0.790196  -0.15808   -1.95394  
C -2.99742    1.54752    -3.2269     0.304051  -0.174117   0.812011 
C -3.76136    1.59725    -4.37267   -0.563171  -0.600953   0.758945 
C -4.63206    0.546109   -4.63726    0.836295  -1.02353   -0.178415 
N -5.34006    0.525337   -5.88899   -0.704722   1.30436    0.236105 
O -5.47732   -0.475013   -6.54367    0.276056  -0.516815   0.302563 
O -5.80747    1.61117    -6.1979     0.0904984 -0.0451423 -0.238801 
C -4.64055   -0.57562    -3.81183   -0.333573  -0.109937  -0.246334 
C -3.88389   -0.631007   -2.67396    0.436152   0.337844   0.42992  
C -0.0247188 -1.6339      1.03423   -0.583561   1.41765   -0.737647 
C  0.368781  -1.54018     2.34984    0.304851   2.68384   -0.303338 
H  1.09395   -0.275015    6.04867   -0.0276272  0.500671   0.470275 
H -0.274767  -0.686268    5.10762   -0.625577   0.13377    0.336199 
H -0.0177484  1.01983     5.42532    0.610136   0.353478  -0.449254 
H  3.24981   -0.00175002  5.08586   -0.369402   0.105578  -0.157467 
H  2.76079   -1.49476     4.25412    0.738833  -1.71447    0.428448 
H  3.26809   -0.16444     3.27473   -0.181936   0.0937329  0.786997 
H  1.54995    1.6535      2.2003    -0.497384   0.336641   0.127688 
H  0.51227    1.4898     -0.0736461 -0.0450945  0.0234654  0.443378 
H -0.503306  -0.363733   -1.78836   -0.417352   0.106812  -1.18046  
H -2.88638    0.70022    -0.251551  -0.187309  -0.489044  -0.0564032
H -2.33631    2.35989    -2.95485   -0.0446257  0.0289479 -0.172899 
H -3.80407    2.44455    -4.99502    0.237533   0.775017  -0.620716 
H -5.28465   -1.39192    -4.04623   -0.325362  -0.403087  -0.273815 
H -3.86423   -1.48028    -1.98717   -0.27014    0.212664  -0.448329 
H -0.426949  -2.55315     0.732487  -0.536975  -1.04569   -0.663342 
H  0.163926  -2.31545     3.04531    0.292988  -0.563221   0.241354 
36
Energy=-230.71971905 Properties=species:S:1:pos:R:3:forces:R:3
C  3.5832      3.17261   0.82294    0.21652    0.818415   -0.943761  
N  3.23196     2.02768   0.0382682  3.20353    0.0527452   0.0984258 
C  4.25528     1.06543  -0.388158   0.67172    2.43777    -0.0254607 
C  1.99141     1.55391  -0.0346402 -3.76252   -2.08026     0.403902  
C  1.22929     1.69513  -1.23423    2.7584    -0.651929    1.34937   
C -0.00577974  1.17339  -1.30007   -3.29338   -0.7038     -1.38183   
C -0.597277    0.44467  -0.295552  -0.179077   0.311364    5.93913   
C -1.98021     0.150072  0.455306  -0.0751865 -0.317042   -4.6151    
C -2.55988    -0.847319 -0.222531   1.20382   -0.0833364  -0.290468  
C -3.88886    -1.33295  -0.2052    -1.85075   -0.691051    0.773807  
C -4.98902    -0.515667 -0.512739   0.485632   0.136507    0.216012  
C -6.28423    -0.975183 -0.412058   0.706223  -0.455756    0.597305  
C -6.49612    -2.27182   0.0427491  0.455882  -0.850497   -0.706591  
N -7.82992    -2.81018   0.0416373 -0.411119   1.39177     0.458091  
O -8.05883    -3.99031   0.0968538  0.513037  -0.41037    -0.0360195 
O -8.69599    -1.94861   0.0183202 -0.311845  -0.219814   -0.109254  
C -5.41126    -3.11177   0.282028  -0.109867  -0.271621    0.166631  
C -4.12369    -2.66157   0.182839   0.487417   0.416758   -0.310985  
C  0.20147     0.206376  0.868828   1.34694    1.1353     -1.02268   
C  1.45185     0.756094  1.03854   -0.328238   1.31866    -1.93271   
H  2.68406     3.67782   1.16044   -0.0984185 -0.285795    0.457783  
H  3.99813     3.86868   0.0811351  0.424863   0.409117    0.153562  
H  4.33676     3.06776   1.60482   -0.27874   -0.421078    0.195538  
H  4.632       0.331375  0.324091  -0.206977   0.147803    0.267756  
H  3.8269      0.615989 -1.23501   -0.34889   -1.09435    -0.997191  
H  5.08743     1.70554  -0.776475  -0.144034  -0.644495    0.43874   
H  1.77098     2.03297  -2.10547   -0.322547   0.47076     0.0461151 
H -0.616268    1.28098  -2.20522    0.257536   0.278279    0.107403  
H -2.57634     0.68007   1.18534    0.865366   0.520467   -0.185978  
H -1.89943    -1.45937  -0.848719  -0.207207   0.295966   -0.115731  
H -4.77357     0.499026 -0.820964  -0.159023  -0.0295563  -0.00666837
H -7.12315    -0.355314 -0.550104  -0.690896   0.623995   -0.401358  
H -5.58671    -4.11594   0.593534  -0.242449  -0.52432     0.1138    
H -3.23968    -3.27482   0.371974  -0.555369   0.00504105  0.0639499 
H -0.194629   -0.312495  1.68842   -0.54084   -0.758128    0.840295  
H  1.93254     0.756155  1.98492    0.520483  -0.277519    0.394169  
36
Energy=-230.484137166 Properties=species:S:1:pos:R:3:forces:R:3
C -1.82248   5.73572  -0.116034   0.259989    1.21236    -1.55982  
N -1.04618   4.79516  -0.8703     0.0311084   2.11142    -1.11665  
C  0.123327  5.19485  -1.65887   -0.171309   -1.1788      0.762016 
C -1.17252   3.48575  -0.674857   0.190376   -4.13467     0.842857 
C -1.81371   2.66412  -1.65137    1.9847      2.24615     0.590571 
C -1.89397   1.33892  -1.45302   -0.98498    -3.4216     -0.609693 
C -1.34591   0.678199 -0.379218   0.485335    1.06632     5.69576  
C -1.55434  -0.52674   0.644145  -0.238695   -0.993445   -4.40194  
C -1.0529   -1.61145   0.0422932  1.18207     1.46079     0.349054 
C -1.13985  -2.96456   0.459372  -0.233211   -2.16636     0.695827 
C -0.504041 -3.55689   1.56291    0.00536165  0.768043   -0.396907 
C -0.641008 -4.89886   1.84439   -0.300068    0.172193   -1.02988  
C -1.40089  -5.68421   0.984848  -0.730204    0.875008    0.741917 
N -1.63463  -7.05314   1.35677    0.528786   -1.03288    -1.18412  
O -2.32037  -7.34387   2.30196   -0.0741131   0.507661    0.312658 
O -1.09835  -7.8728    0.62637   -0.141733    0.139153    0.153818 
C -2.09197  -5.09349  -0.0702071  0.0638659  -0.669349   -0.0894434
C -1.96064  -3.76206  -0.353797   0.413307    0.643242    0.200039 
C -0.608135  1.48093   0.549148  -0.633067    1.47149    -1.23062  
C -0.529965  2.85149   0.449508  -1.6613      0.00780044 -1.7085   
H -2.8729    5.46465  -0.143094  -0.0553716  -0.377194    0.453984 
H -1.77591   6.62244  -0.762962  -0.123783    0.408657    0.327911 
H -1.486     6.05474   0.871486   0.134581   -0.474549    0.241685 
H -0.051586  5.63103  -2.64234   -0.320071   -0.0970444   0.0579808
H  0.592432  5.86685  -1.00233    1.17527     1.41715     0.342692 
H  0.812086  4.31544  -1.73115   -0.658877    0.593344   -0.238689 
H -2.0153    3.12806  -2.60571   -0.528491   -0.0555379   0.148368 
H -2.394     0.688593 -2.18145   -0.121016    0.364617    0.0559231
H -2.14047  -0.670545  1.54136   -0.135825    0.962833   -0.359195 
H -0.346962 -1.43137  -0.777547  -0.621198   -0.267968   -0.168544 
H  0.111085 -2.91233   2.17706    0.0101279  -0.154573    0.0676033
H -0.103731 -5.38009   2.61043    0.409766   -0.214581    0.920535 
H -2.70218  -5.69978  -0.699663  -0.351522   -0.394106   -0.241068 
H -2.46952  -3.25351  -1.17583    0.102302   -0.517663    0.237952 
H -0.190853  1.05165   1.40906    0.571299   -0.665321    0.894235 
H -0.175227  3.44553   1.25447    0.536587    0.387394    0.241688 
36
Energy=-229.907507602 Properties=species:S:1:pos:R:3:forces:R:3
C -2.9054    2.35039     4.76713  -0.415912   1.13246   -0.300049 
N -1.68089   2.56701     4.05833   0.758764   0.523983   1.83581  
C -0.449386  3.00849     4.72678  -1.49223   -0.794391   1.7045   
C -1.44198   2.08322     2.84277   0.956233  -2.24602   -3.42579  
C -1.3927    2.95348     1.71139   1.03483   -0.318223   2.77988  
C -1.10933   2.44995     0.499746  0.157568   0.343966  -3.12358  
C -0.800106  1.13251     0.257432 -3.66943   -5.08008    0.228618 
C -1.6178   -0.0109346  -0.827931  3.41351    3.61614    0.0432545
C -0.889794 -1.07335    -1.19065   0.277952   0.127193   1.51809  
C -0.870186 -1.77009    -2.42132  -0.748944  -0.89249   -0.79563  
C -1.20584  -1.1643     -3.6433   -0.205657   0.238774   0.261982 
C -1.22373  -1.87464    -4.82396  -0.0717731 -0.328741   1.07208  
C -0.936454 -3.23444    -4.78607   0.645486   0.665532  -0.313121 
N -0.860647 -3.93251    -6.04035  -0.143094  -1.30243    0.829981 
O -0.658697 -3.34019    -7.06822  -0.0473438  0.642467  -0.176617 
O -0.98708  -5.14557    -5.96665   0.0222548  0.0337523 -0.0845103
C -0.533949 -3.82807    -3.59222  -0.124778  -0.466608  -0.122725 
C -0.513374 -3.12789    -2.41761   0.0818675  0.515959   0.246104 
C -0.741391  0.274668    1.40252  -0.423851   1.31891    0.242162 
C -1.07637   0.69931     2.66819  -0.595548   2.04553   -1.05588  
H -3.57831   1.7579      4.1558    0.164241  -0.515953   0.1251   
H -3.3809    3.34074     4.77526  -0.381888   0.189773   0.452232 
H -2.86311   2.01855     5.80553   0.386981  -0.366183  -0.185337 
H  0.52663   2.84709     4.26918  -0.639178  -0.288169  -0.298595 
H -0.659348  4.02745     4.86935   0.592456   1.8377     0.400624 
H -0.491285  2.5478      5.74609   0.532772   0.114913  -0.511177 
H -1.37752   4.01209     1.9253   -0.49059    0.0181286 -0.210356 
H -1.07965   3.09554    -0.38676  -0.301896   0.0599392  0.313414 
H -2.33504   0.377937   -1.53754  -0.0326587  0.403006   0.393102 
H -0.276896 -1.53474    -0.40682   0.258614   0.298587  -0.512969 
H -1.46344  -0.113674   -3.61394   0.0129201 -0.0568293 -0.17925  
H -1.55819  -1.46411    -5.73318  -0.105981   0.590947  -0.825728 
H -0.279159 -4.86304    -3.58324   0.146681  -0.545979  -0.15942  
H -0.218707 -3.54905    -1.4537   -0.102896  -0.176919  -0.559596 
H -0.544707 -0.748439    1.29106   0.295177  -1.05676   -0.177729 
H -1.24282   0.00933262  3.45743   0.255334  -0.281873   0.571132 
36
Energy=-231.384109174 Properties=species:S:1:pos:R:3:forces:R:3
C -2.49672   -4.87503    2.24431   0.238397   -1.90321    -1.44563  
N -1.20624   -4.41829    1.80554   0.442402   -1.12101     3.07507  
C -0.0119006 -5.2611     1.91024  -0.0557493   1.46589    -0.135623 
C -1.05464   -3.28185    1.13156   0.731261    3.15608    -2.49125  
C -0.569934  -2.10847    1.78581   0.362765   -2.825      -0.180009 
C -0.385346  -0.983144   1.07765   0.822084    1.64865     0.676641 
C -0.579434  -0.876901  -0.279192 -2.47       -0.596549    0.580628 
C -0.776255   0.534832  -0.662012  1.52171    -0.270179   -2.20946  
C -1.46197    1.61572   -0.272474  0.657022   -2.56649     1.89974  
C -1.39497    2.92506   -0.810015 -0.12965     1.45404    -0.970666 
C -0.223772   3.6289    -1.1353   -0.109533   -0.739336    0.317271 
C -0.264487   4.91123   -1.63813  -0.940912   -0.285643    0.499322 
C -1.5017     5.52759   -1.78786   0.242391   -0.96148    -0.886693 
N -1.53609    6.81592   -2.42496  -0.76261     1.08594     0.971193 
O -1.23304    6.95765   -3.58092   0.288637   -0.505759   -0.175349 
O -1.91205    7.72687   -1.70263   0.0414063  -0.159849   -0.169864 
C -2.67047    4.81352   -1.53536  -0.141326    0.636165    0.0351368
C -2.63625    3.54035   -1.03715   0.451348   -0.496199    0.348785 
C -0.961403  -2.07719   -0.960352  0.00175478  1.38903     0.849318 
C -1.22865   -3.25468   -0.299641  0.185489    1.37886     2.35448  
H -2.3013    -5.71155    2.90735  -0.265008    0.14745     0.592089 
H -2.86746   -5.36051    1.33117  -1.04984    -0.268538   -0.0759537
H -3.29874   -4.22499    2.59701   0.886435    0.459994    0.170733 
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H -0.152435  -5.94318    1.12429   0.308799   -1.69888    -0.916407 
H  0.873554  -4.64258    1.61632  -0.649723   -0.367967    0.555338 
H -0.173322  -2.24757    2.7808   -0.489566    0.235624    0.235312 
H -0.0275826 -0.0651065  1.56012  -0.20735    -0.368745    0.147458 
H -0.0975025  0.639261  -1.49724  -0.0711644   0.805887   -0.827822 
H -2.0311     1.52176    0.660363 -0.316174   -0.00647004 -0.462288 
H  0.716113   3.12189   -0.960422  0.0366024   0.151815   -0.0581837
H  0.599696   5.48825   -1.80337   0.934968    0.287218   -0.310908 
H -3.61415    5.28423   -1.69049  -0.454114    0.315406   -0.178638 
H -3.52219    2.94288   -0.810293  0.166565    0.534144   -0.173102 
H -1.15943   -2.06481   -1.98918  -0.105661    0.301339   -1.3181   
H -1.71982   -4.06165   -0.783624  0.143489   -0.543535   -0.340606 
36
Energy=-229.859835624 Properties=species:S:1:pos:R:3:forces:R:3
C -4.75913  -3.70783    2.47967    0.777165  -0.802198  -0.352795 
N -4.76823  -2.99339    1.24004   -2.46555   -0.466843  -0.332738 
C -6.0192   -2.6845     0.534583  -0.502587  -0.213248   2.19115  
C -3.74419  -2.28406    0.77428    3.02095    2.74441   -0.893905 
C -2.98866  -2.74813   -0.345361  -2.82439    0.442003   1.15927  
C -1.98504  -1.99671   -0.824998   2.845      0.668219  -1.92487  
C -1.64682  -0.752992  -0.346727   1.50418    2.23721    5.44101  
C -0.286722  0.0983158  0.204094  -0.893463  -1.17349   -4.15868  
C -0.190009  1.21536   -0.526058  -2.07977    0.192461  -0.194766 
C  0.884268  2.08935   -0.833694   1.93397    0.854774   0.735047 
C  1.30326   2.37769   -2.14297   -0.597098  -0.328744   0.249356 
C  2.44186   3.1119    -2.39476   -0.0557997 -0.357435   0.990236 
C  3.20791   3.54123   -1.31687   -0.328789   0.128991   0.568754 
N  4.34877   4.38584   -1.54898   -0.287233   0.403553  -1.10814  
O  5.41559   4.18568   -1.02938    0.0149589 -0.310345   0.608293 
O  4.14246   5.27584   -2.36032    0.0782563 -0.0708773  0.131965 
C  2.76352   3.32146   -0.0153725  0.546675   0.0202212  0.0995417
C  1.63385   2.59433    0.240579  -0.451153  -0.345828  -0.246655 
C -2.46835  -0.233834   0.704995  -0.746832  -1.48957   -0.351658 
C -3.47655  -0.964791   1.29125    0.719195  -1.90229   -1.23578  
H -3.96946  -3.30688    3.10676   -0.189476   0.379652   0.452338 
H -4.38819  -4.70854    2.219     -0.151593  -0.481145   0.244092 
H -5.6991   -3.85523    3.01344    0.0220549  0.600904  -0.256345 
H -6.02295  -2.03454   -0.340396   0.626411  -0.143786   0.438886 
H -6.35602  -3.65401    0.312577  -1.16118   -1.21444   -1.01168  
H -6.71609  -2.29706    1.32021    0.100096   0.232637  -0.691057 
H -3.40296  -3.58743   -0.884401   0.42328   -0.270045   0.181668 
H -1.38104  -2.33789   -1.67491   -0.139828  -0.275777   0.287579 
H  0.605831 -0.265466   0.694225  -0.513639  -0.722352  -0.0707772
H -1.13202   1.64128   -0.892294   0.0614512 -0.600707  -0.612115 
H  0.696627  1.98483   -2.94838    0.145154   0.0614178 -0.0706206
H  2.8222    3.26268   -3.36413    0.0816199  0.23539   -0.978896 
H  3.33988   3.68884    0.802557   0.372542   0.288501   0.358141 
H  1.25019   2.38275    1.24126    0.444104   0.240168  -0.286392 
H -2.25026   0.693227   1.14186    0.229596   1.15815    0.330185 
H -3.9228   -0.658898   2.20447   -0.558288   0.280458   0.310356 
36
Energy=-230.541147299 Properties=species:S:1:pos:R:3:forces:R:3
C -6.50157    0.158041 -1.22273    0.943128     1.57129    -0.943254 
N -5.5201    -0.634396 -1.90697   -3.34782     -1.57521    -0.0466919
C -5.90762   -1.38734  -3.10314    1.31147     -0.378386    0.716213 
C -4.21906   -0.620027 -1.63165    3.9036       0.147593    0.445478 
C -3.62435   -1.6775   -0.878091  -1.81185      0.417379   -2.21479  
C -2.30214   -1.66419  -0.646736   1.51733     -1.62614     0.758761 
C -1.43613   -0.714972 -1.13557   -0.204614     3.74409     3.13005  
C -0.371757  -0.411468  0.0866153  0.764523    -0.977602   -3.97486  
C  0.0717348  0.556441  0.897007  -3.55224     -0.164864   -0.30208  
C  1.2995     0.662317  1.60454    1.69139     -0.42276     0.355887 
C  1.50327    0.643208  2.99414   -0.707597     0.105911   -0.358261 
C  2.74944    0.843775  3.54705   -0.37892      0.414155   -1.03608  
C  3.81853    1.10808   2.6984    -0.222806    -0.740953    0.365378 
N  5.12461    1.21859   3.28847    0.510996     0.382194   -1.36235  
O  5.30261    0.953873  4.44881   -0.347556    -0.0893709   0.493784 
O  6.01378    1.5614    2.52375    0.000835219  0.00918332  0.168955 
C  3.64042    1.05889   1.31798    0.474903     0.338856   -0.0196973
C  2.40626    0.859323  0.763573  -0.47459     -0.247575    0.128675 
C -2.00822    0.288605 -1.9818     0.175713    -0.611629    1.33779  
C -3.36107    0.379403 -2.21847   -0.319583    -1.95585     1.66649  
H -7.17517    0.493084 -2.00477   -0.775195    -0.0675856   0.175103 
H -5.95107    1.07123  -0.958142  -0.147362     0.156961    0.421072 
H -7.01932   -0.164565 -0.318271   0.117316    -0.730465   -0.250404 
H -6.77817   -2.03826  -3.02245    0.105822     0.0945472   0.284607 
H -6.04631   -0.621535 -3.80811   -0.739614     0.738724   -1.62699  
H -5.01362   -1.96149  -3.45543   -0.791852     0.160342    0.437642 
H -4.24045   -2.5491   -0.712599  -0.0836829    0.167076    0.572446 
H -1.82419   -2.45746  -0.0586362 -0.411819     0.178939    0.0782958
H  0.300026  -1.22689  -0.143624   0.737512    -0.235742    0.629574 
H -0.670661   1.29235   1.22897    0.149122     0.187604   -0.360648 
H  0.632122   0.476233  3.61401    0.121899    -0.00829785  0.11968  
H  2.90879    0.922957  4.58407    0.0309361   -0.198596    0.998067 
H  4.47576    1.22533   0.677144   0.546379     0.0468643  -0.209674 
H  2.21102    0.82501  -0.310684   0.407392     0.0958285   0.400878 
H -1.4153     1.06357  -2.36355    0.983094     0.835763   -0.359804 
H -3.78917    1.24592  -2.65729   -0.176241     0.237723   -0.619244 
36
Energy=-231.761764234 Properties=species:S:1:pos:R:3:forces:R:3
C -1.23891   -1.95598   -5.28707   1.25228    1.14478    0.873119 
N -1.68861   -2.5161    -4.0486   -1.65645   -2.2383    -2.74257  
C -2.17414   -3.90155   -4.00699   0.0854739  0.844513  -2.3144   
C -1.46105   -2.01263   -2.83887   1.25593    1.26082    3.6715   
C -2.5031    -1.35245   -2.11908   0.572841  -2.22269   -1.81763  
C -2.2632    -0.88795   -0.882706 -1.32736    0.808528   1.20978  
C -1.07562   -1.04673   -0.208602  0.948474   1.18979   -1.89475  
C -0.944082  -0.0757517  0.882644  1.02005   -1.7831     1.67888  
C -1.19152    1.21897    1.11231  -1.30338   -1.50962   -2.22108  
C -1.05568    1.92316    2.33388   0.519956   0.759904   1.25438  
C -1.36352    1.42283    3.60973  -0.0316475 -0.294887  -0.596216 
C -1.21364    2.18961    4.74482  -0.25821    0.629566  -0.875931 
C -0.781034   3.50371    4.60702   1.25242   -0.189813  -0.425032 
N -0.500158   4.27079    5.7907   -1.41956    0.01397    0.483393 
O  0.512746   4.90547    5.92981   0.382031  -0.0263987 -0.53983  
O -1.3995     4.23328    6.61696   0.179764  -0.0660356  0.169922 
C -0.406178   3.98573    3.35529   0.0631559  0.342858   0.145335 
C -0.551812   3.22903    2.22543  -0.324866  -0.483714  -0.28599  
C -0.0615409 -1.80169   -0.881092 -1.00012    1.10942    0.515875 
C -0.207114  -2.25941   -2.17096  -2.319      1.42731   -0.0991155
H -0.206033  -2.27021   -5.39664   0.489642  -0.284678  -0.981171 
H -1.15403   -0.876177  -5.10328  -0.209979   0.0549155 -0.133023 
H -1.8223    -2.06956   -6.20192  -0.176848  -0.547011   0.499867 
H -1.56972   -4.68234   -3.54536   0.316008   0.333356   0.0222071
H -3.11306   -3.80024   -3.54782  -1.34999   -0.588674   0.980529 
H -2.3885    -4.14621   -5.07805   0.316144  -0.251434   0.791007 
H -3.49858   -1.44907   -2.52691   0.0318527  0.582873  -0.202863 
H -3.04293   -0.36487   -0.315278  0.0697247 -0.100836  -0.435265 
H -0.584139  -0.676681   1.70638   0.596234   0.364543   0.837616 
H -1.6891     1.77063    0.305475  0.547763   0.104897   0.0708524
H -1.73749    0.408618   3.66027   0.0232137  0.0596546  0.169439 
H -1.52219    1.86695    5.69759  -0.133867  -0.520393   0.866323 
H -0.039606   4.98278    3.26769   0.262163   0.514575   0.0893728
H -0.28564    3.56403    1.22032  -0.0600036  0.190729   0.541408 
H  0.880806  -1.93505   -0.442851  1.06973   -0.0642546  0.830609 
H  0.622594  -2.61654   -2.72839   0.316429  -0.565161  -0.136555 
36
Energy=-232.825103811 Properties=species:S:1:pos:R:3:forces:R:3
C  3.06525   -2.04305    -3.30585   0.194877   0.281269     1.11473  
N  2.44525   -0.733301   -3.27699   1.04684    0.378555    -0.598802 
C  2.8742     0.296128   -4.23292  -1.03198   -0.901234     0.158389 
C  1.34077   -0.476433   -2.428     0.233732   0.684076    -0.335135 
C  1.5141    -0.0751655  -1.10098  -0.41439   -0.0480185   -0.087558 
C  0.471324   0.184094   -0.244049 -0.494579   0.38265      0.0102753
C -0.861716   0.111718   -0.696256  0.287201   0.337842     0.489922 
C -1.99995    0.392871    0.178504  0.353303  -0.469137    -0.316413 
C -2.00203    0.513216    1.53056  -0.619885  -0.182312    -1.78052  
C -3.17935    0.657155    2.31569  -0.956074   0.282533     0.83775  
C -4.42582    1.1579      1.8809    0.633974  -0.135132    -1.48687  
C -5.50203    1.20495     2.70073  -0.702535   0.0125082    0.835582 
C -5.42314    0.710055    4.00558  -0.586024   0.246747    -0.232868 
N -6.59626    0.523148    4.79922   0.573115  -0.785733     0.145395 
O -7.66424    0.878351    4.3831   -0.781149   0.679002    -0.492828 
O -6.45217   -0.123144    5.81826   0.0369662  0.0679749    0.455828 
C -4.21781    0.277474    4.49424   0.609092  -0.498159     0.839848 
C -3.12442    0.289824    3.67147   0.647127   0.0889392   -0.0259955
C -1.01956   -0.182779   -2.05681  -0.438701  -0.0302201    0.128653 
C  0.0340602 -0.404918   -2.91163   0.379373  -1.18762      0.266678 
H  2.29161   -2.78056    -3.37997  -0.558877  -0.705316    -0.135973 
H  3.48987   -2.12815    -2.28747   0.521526  -0.65857     -0.442889 
H  3.8047    -2.28228    -4.10705  -0.557969   0.897789     0.719777 
H  3.79863    0.0595857  -4.7871   -0.453301  -0.000359308  0.718742 
H  2.04883    0.32885    -4.92155  -0.255022   0.503694    -1.11181  
H  2.8972     1.2539     -3.7377    0.460903   0.328027     0.185682 
H  2.4638     0.132415   -0.70781   1.33241   -0.215505     0.21072  
H  0.705175   0.554849    0.757927 -0.204559  -0.283087    -0.360065 
H -2.92655    0.374321   -0.381055 -0.173084   0.253107     0.229418 
H -1.12635    0.36076     2.08431   1.1333    -0.0430106    0.511058 
H -4.59326    1.4517      0.83125   0.412387  -0.023453     0.628935 
H -6.43667    1.62518     2.3852   -0.278837  -0.0271825   -0.195544 
H -4.10338   -0.111417    5.51606  -0.282973   0.304691    -0.533898 
H -2.19096   -0.00274332  4.12721   0.203245  -0.122292    -0.253815 
H -1.98785   -0.30058    -2.51684  -0.351747   0.209303     0.31321  
H -0.193132  -0.82004    -3.8772    0.0823157  0.377629    -0.409602 
36
Energy=-231.186092846 Properties=species:S:1:pos:R:3:forces:R:3
C -3.95336    1.88192   -4.83452  -0.381551    1.7762     -0.196881 
N -3.16271    2.52177   -3.79771   1.1722     -1.21151     1.93596  
C -2.93549    3.9674    -3.64271  -0.711478   -1.30775    -1.35     
C -2.71136    1.69939   -2.73628   0.56081     0.483911    0.507046 
C -1.51743    0.979049  -2.82391  -0.404912   -0.00199394  0.439795 
C -1.04334    0.170407  -1.81879   0.213741   -0.273968    1.19286  
C -1.73183    0.0742467 -0.592633 -0.438676    1.72877     0.160537 
C -1.2697    -0.683073   0.575269  1.15644    -0.697016    0.368232 
C -0.498529  -0.314358   1.62973   2.30939     0.0491385  -1.41571  
C  0.48723   -1.1205     2.43288  -2.75963    -1.69286     0.366411 
C  1.64332   -0.935661   3.22204  -0.582604    2.20555    -1.36411  
C  2.03193   -1.84726    4.14428  -0.0505556  -1.10007     0.583802 
C  1.26494   -2.9921     4.37849   0.640852    0.966218    0.625013 
N  1.52364   -3.79806    5.53027  -0.665061   -1.27866    -0.516639 
O  1.59886   -3.32319    6.6297    0.395119    0.852906    0.335034 
O  1.51279   -4.99371    5.31299   0.194272   -0.409449   -0.0160539
C  0.172885  -3.24862    3.59088  -0.655375   -1.12196    -0.111429 
C -0.17485   -2.3459     2.62299   0.341882   -0.764788    0.0403898
C -2.8672     0.886651  -0.475675  0.00340885 -0.211901    0.211748 
C -3.31058    1.7185    -1.47649  -0.631642   -0.865459   -0.972499 
H -3.3267     1.77628   -5.69711   0.430085   -0.304792   -0.920771 
H -4.66209    2.7029    -5.05436  -0.477171   -0.855638   -0.398345 
H -4.45901    0.897135  -4.69144   0.495152    1.06872     0.777041 
H -1.93331    4.26657   -3.29089  -0.593797   -0.604767    0.0345754
H -3.05217    4.26513   -4.66949   0.229623    0.88566    -0.533005 
H -3.74339    4.42858   -3.09709  -0.0997138   0.33606     0.675542 
H -0.8692     1.08445   -3.6414    0.330098    0.083718   -1.2876   
H -0.0668982 -0.303467  -1.95333  -0.450825   -0.036823    0.154747 
H -1.50449   -1.72412    0.393238  0.183111   -0.333069    0.241282 
H -0.131345   0.663079   1.7103   -0.338339    1.88316    -0.266184 
H  2.22752   -0.001444   3.1766   -0.388796   -0.459878   -0.278507 
H  2.93312   -1.72895    4.71312   0.153596    0.255039    0.185093 
H -0.455763  -4.13962    3.73003   0.497559    0.383975    0.126899 
H -1.0045    -2.62906    1.99361  -0.0330736   0.215925    0.184826 
H -3.49945    0.878542   0.397985  0.325332   -0.204303    0.399791 
H -4.29339    2.14099   -1.3676    0.0305276   0.561706    0.0810972
36
Energy=-231.625199301 Properties=species:S:1:pos:R:3:forces:R:3
C -5.66621   -3.02767    1.71667   -0.432777    0.349088    1.31795  
N -5.52283   -1.58552    1.81417    1.14881     1.41478    -1.52046  
C -6.47033   -0.667035   2.46279    0.293504   -2.03726    -0.282933 
C -4.31506   -1.0218     1.33441   -0.297571    0.838118   -0.108041 
C -4.13951   -0.704424  -0.0148457  0.390791    0.125655    0.304107 
C -2.98537   -0.156813  -0.521817   0.610655    0.46381     0.103825 
C -1.91466    0.174405   0.332934  -0.576853   -0.270704   -0.614687 
C -0.65104    0.736188  -0.146171   0.972046   -0.113301   -0.191983 
C  0.153518   0.280685  -1.14002    1.06749    -1.56755     0.282923 
C  1.60991    0.421618  -1.46702   -0.790464    3.0122      1.05735  
C  2.41206    0.104154  -2.58471   -2.0826     -1.22723    -0.157755 
C  3.57621    0.748285  -2.83454    0.936562    0.678663    0.253297 
C  4.00188    1.79225   -2.00827   -0.0665627  -0.307508   -1.25271  
N  5.07227    2.64125   -2.42828    0.273541    0.50985     1.379    
O  5.09546    3.13221   -3.52296   -0.250338   -0.330239   -0.934687 
O  5.85735    2.92715   -1.54578    0.42856     0.00999431  0.212799 
C  3.29251    2.09073   -0.87406    0.345987    0.640522    1.03816  
C  2.1477     1.39162   -0.603329   0.511529   -0.0254616   0.414637 
C -2.14485   -0.0452456  1.69731    0.467766    0.262074   -0.0560473
C -3.31831   -0.560648   2.19483    0.0728347  -1.2565     -0.32153  
H -6.71699   -3.21507    1.62358   -0.77414    -0.373438   -0.157316 
H -5.37868   -3.32847    2.74209    0.167145   -1.02942    -0.434403 
H -5.16718   -3.63949    0.927628   0.0762824   1.26227     0.599292 
H -7.18857   -0.183232   1.77889    0.493559   -0.0191107   0.0760398
H -6.99736   -1.35768    3.09665   -0.860057    0.0256577   0.545025 
H -5.96199    0.0223571  3.11809    0.231225    0.401454   -0.202335 
H -4.92173   -0.792177  -0.70769   -1.06207    -0.597897   -0.586753 
H -2.96436    0.117     -1.58044    0.232355   -0.19813     0.402792 
H -0.349528   1.56742    0.478475   0.215284    0.128142   -0.0746   
H -0.0558525 -0.621332  -1.62913   -1.65431    -1.18805    -0.763286 
H  2.07899   -0.623062  -3.34388    0.00321415  0.252776    0.611667 
H  4.20758    0.478468  -3.65812   -0.0318103  -0.05017    -0.349658 
H  3.59214    2.89605   -0.188414   0.0602085  -0.388585   -0.511222 
H  1.66486    1.62642    0.332819  -0.186824   -0.036157   -0.168753 
H -1.39298    0.134481   2.44929    0.372795    0.303836   -0.217046 
H -3.32093   -0.879198   3.22186   -0.305771    0.337819    0.307342 
36
Energy=-231.499561087 Properties=species:S:1:pos:R:3:forces:R:3
C -2.65664   4.7793   -2.87222    0.484827  -0.738735   0.399433 
N -2.7294    4.50924  -1.44949    1.0218     0.694333   0.769696 
C -3.36807   5.4527   -0.521735  -0.230995  -0.747473  -1.32642  
C -2.25725   3.27888  -0.929947   0.150853   0.37919    0.649303 
C -0.910072  3.08531  -0.614244  -0.377387  -0.291972   0.126569 
C -0.410409  1.90902  -0.108665  -0.182929  -0.772037   0.601909 
C -1.27121   0.830486  0.178597   0.374774   0.961645  -0.775265 
C -0.827101 -0.471537  0.681633   0.292884  -1.06838   -0.168028 
C -0.283886 -1.51887   0.010407  -3.36641   -0.300783  -0.136111 
C -0.361883 -2.94921   0.451773   1.93621    0.674109   1.85057  
C -0.838306 -4.22101   0.065743  -0.697003   1.98903   -1.64153  
C -0.420957 -5.35539   0.6753     0.817124  -0.933824   0.971499 
C  0.541527 -5.30496   1.68766    0.260919   0.12291   -0.286111 
N  1.24442  -6.455     2.16819   -1.15054   -1.47716   -0.916731 
O  1.11816  -6.7767    3.31731    0.27855    0.336197   1.05028  
O  1.77434  -7.15485   1.32779    0.325749   0.319462  -0.154441 
C  0.98267  -4.08971   2.14295    0.615283   0.323877   0.926497 
C  0.508099 -2.94829   1.55595   -0.12313   -0.209094   0.636775 
C -2.63366   1.07503  -0.0374445  0.187775  -0.554993   0.172168 
C -3.12392   2.26938  -0.510073   0.294273   0.149422  -1.32406  
H -3.62505   4.56339  -3.27657   -0.878965  -0.0505277 -0.666158 
H -1.97382   3.99127  -3.2429    -0.088573   0.716679  -0.234515 
H -2.38414   5.79829  -3.23738    0.211251  -0.67024    0.832808 
H -3.01445   6.49369  -0.616184   0.171015  -0.556141   0.0900319
H -4.39551   5.39953  -0.834867  -1.05365    0.661577   0.157324 
H -3.33593   5.07245   0.486967   0.413569   0.0862159  0.204723 
H -0.21343   3.86711  -0.669733   0.600553   1.07655   -0.565184 
H  0.647005  1.87285   0.168224  -0.383902  -0.222931  -0.242884 
H -1.06784  -0.548419  1.73433   -0.0114904 -0.464218   0.148524 
H -0.209426 -1.50644  -1.0341     0.37085    0.675383  -1.4306   
H -1.50512  -4.34596  -0.803659   0.22355    0.34225    0.553832 
H -0.814636 -6.31753   0.412559  -0.0592958 -0.184517  -0.290119 
H  1.73116  -3.99829   2.94286   -0.400124  -0.281508  -0.389581 
H  0.842169 -2.02093   1.99532    0.0455477  0.102634  -0.253088 
H -3.38967   0.320359  0.11087    0.231366  -0.385533   0.30006  
H -4.14964   2.28871  -0.83224   -0.304327   0.298592   0.358822 
36
Energy=-232.089024712 Properties=species:S:1:pos:R:3:forces:R:3
C  3.949    -0.979179   2.69381  -0.420043   0.502156   0.752171 
N  3.32495   0.179467   2.08617   0.488382   0.070356  -1.334    
C  4.12582   1.3533     1.70281  -0.901472  -0.600601   0.711705 
C  1.98416   0.11252    1.63403   0.134064   0.645189  -0.24368  
C  0.909556  0.386673   2.48379  -0.013999  -0.101184  -0.493508 
C -0.405061  0.333459   2.08644  -0.904439   0.312249  -0.808232 
C -0.73687   0.0485006  0.746506  0.62329   -0.361058  -1.13467  
C -2.08084  -0.0350862  0.16074  -0.686266   0.282637   0.213118 
C -2.54298  -0.512897  -1.02276   1.15683    0.591108   1.44182  
C -3.8482   -0.504334  -1.62358  -2.21781    0.753297   0.400983 
C -4.95207  -1.22617   -1.11971   1.34569   -0.274113   1.03577  
C -6.21149  -1.00902   -1.56611  -1.33928    0.382296  -0.968044 
C -6.46654  -0.0184338 -2.51872   0.204093   0.0765831  0.185413 
N -7.78281   0.437488  -2.83999  -0.873912  -0.0838887  1.22034  
O -8.5273   -0.311356  -3.40996  -0.333474  -0.618899  -0.737935 
O -8.13039   1.50197   -2.36781   0.49208    0.1889    -0.307138 
C -5.42009   0.660597  -3.0867    0.134769   0.658261  -0.594666 
C -4.14618   0.389436  -2.66687   1.09414   -0.300981   0.0083143
C  0.351511 -0.114831  -0.120381  0.122938  -0.228182  -0.102913 
C  1.66259  -0.0235658  0.283257  0.225538  -1.12022    0.538983 
H  3.42139  -1.85978    2.38706  -0.328596  -0.635134  -0.262379 
H  3.71511  -0.82447    3.76432   0.791661  -0.615361   0.107258 
H  5.03116  -1.18154    2.50962  -0.820225   0.766908   0.0402664
H  4.00877   1.75214    0.680627  0.0631777 -0.590753   0.296383 
H  3.73776   2.06778    2.40669   0.0998832  1.24727    0.0859142
H  5.15114   1.17285    1.98432   0.300399  -0.121842  -0.353466 
H  1.05578   0.733456   3.46255   0.55356    0.0131965  1.22261  
H -1.17505   0.626969   2.80552   0.146602  -0.315272  -0.303367 
H -2.736     0.490304   0.843956 -0.757286  -0.321059  -0.0908482
H -1.88171  -0.866406  -1.75382   1.4529    -0.636552  -0.627924 
H -4.84188  -1.93554   -0.282589  0.247999   0.383162  -0.587382 
H -7.04419  -1.58668   -1.21593  -0.192355  -0.107457   0.279885 
H -5.56914   1.44127   -3.84617  -0.0744206 -0.481354   0.415534 
H -3.35879   0.908406  -3.19158   0.29379    0.0579292  0.264336 
H  0.231503 -0.370335  -1.16125  -0.447798   0.13929   -0.0729608
H  2.41551  -0.36307   -0.405298  0.339589   0.443124  -0.197699 
36
Energy=-231.773220086 Properties=species:S:1:pos:R:3:forces:R:3
C -7.00469   0.107117   1.00533     0.0817565   0.0497346  1.31525   
N -5.87403   0.930286   1.39731     0.749343    0.650454  -1.9269    
C -5.96482   2.05372    2.33946    -0.335927   -1.54974   -0.239075  
C -4.59976   0.563922   0.898667    0.372191    0.856561   0.260783  
C -4.15806   0.979432  -0.360018    0.357292   -0.344189   0.302849  
C -2.93064   0.647107  -0.881495    1.14671    -0.261269   0.0279554 
C -2.00946  -0.102335  -0.122228    0.174066    0.316763   1.52762   
C -0.643153 -0.468768  -0.515582    0.950605    0.420004  -0.872013  
C  0.551542 -0.376362   0.122151   -1.67041     0.209773  -0.226844  
C  1.94753  -0.507568  -0.261609    0.794613   -0.928219  -2.35992   
C  2.69873  -1.70074   -0.187416   -1.61247    -0.235732   0.925433  
C  3.86311  -1.8548    -0.860494    1.13744     0.313597  -0.692873  
C  4.3397   -0.841148  -1.69665    -0.515528   -1.24894   -0.0108987 
N  5.39781  -1.12059   -2.61676     0.864669    1.42281   -0.0901395 
O  5.25567  -1.86729   -3.54527    -0.505325   -0.771217   0.0156125 
O  6.38088  -0.42403   -2.45775     0.431064    0.0117335  0.104396  
C  3.68151   0.360057  -1.74794     0.505769    0.84874   -0.416208  
C  2.53632   0.521776  -1.0165     -0.680492    0.297834   0.646043  
C -2.4199   -0.418177   1.17951     0.096904   -0.0908487  0.0778896 
C -3.63694  -0.0485416  1.7014     -0.955973   -0.881048  -0.506017  
H -7.87303   0.721772   1.13229    -0.745839    0.333768  -0.0070923 
H -7.01531  -0.632955   1.82802    -0.620031   -0.628481  -0.683528  
H -7.09702  -0.36205   -0.00328471  0.909148    0.512915   0.782612  
H -6.90667   2.62551    2.27943     0.516571   -0.260963  -0.325629  
H -5.91699   1.55171    3.28931    -0.219658    0.251634   1.2007    
H -5.07951   2.66596    2.27245     0.00232135  0.322913  -0.374817  
H -4.71566   1.64566   -0.947237   -1.10422     0.499383  -0.573342  
H -2.64715   1.07229   -1.84843    -0.0149056  -0.361365   0.279627  
H -0.69592  -0.722112  -1.56681     0.666102   -0.320818  -0.239263  
H  0.616055  0.0314056  1.08458    -0.819096    0.452333   1.73287   
H  2.3229   -2.58435    0.354897    0.0353622   0.711124  -0.135512  
H  4.45628  -2.74349   -0.770445   -0.0351767  -0.365286  -0.0374125 
H  4.02238   1.19029   -2.38274    -0.0268289  -0.55855    0.314851  
H  2.09543   1.50633   -1.04668    -0.404473   -0.0846739 -0.00467122
H -1.82135  -1.01653    1.84794     0.49103     0.0238295 -0.219688  
H -3.93763  -0.508618   2.62561    -0.0165988   0.385437   0.427356  
36
Energy=-231.723862053 Properties=species:S:1:pos:R:3:forces:R:3
C  2.62633  -3.17077    2.8891     -0.241969   -0.0481183  -0.93991  
N  2.85139  -1.99681    2.06573     0.173401    0.0334905   0.445102 
C  4.20638  -1.46955    1.85213    -1.46982    -0.189475   -0.332588 
C  1.75287  -1.43229    1.37204     0.660906    0.703915   -0.0614247
C  0.88019  -0.532668   1.98942    -0.196983   -0.10401    -0.396289 
C -0.196598  0.0377827  1.35377    -0.0607108   0.34385    -0.495326 
C -0.442736 -0.221491  -0.00965176  0.0541336   0.942404    0.386247 
C -1.56533   0.380926  -0.728507   -0.433028   -0.384634    0.135691 
C -2.57958   1.12436   -0.217491   -1.93183    -1.30339     1.11455  
C -4.00501   1.3263    -0.654056    1.84373     0.441439   -2.70896  
C -5.17804   1.92396   -0.143893    1.76559    -0.264528    1.80827  
C -6.17568   2.3463    -0.955624   -0.949146    0.00706345 -1.28353  
C -6.05294   2.24408   -2.34425     0.136214    0.106264    0.11343  
N -6.93935   2.89568   -3.25704    -0.371271    1.29097     0.612024 
O -8.08521   2.54171   -3.29744    -0.823029   -0.64043    -0.10841  
O -6.52062   3.88608   -3.82332     0.425827   -0.374605   -0.21786  
C -4.96396   1.60967   -2.88312     0.445431   -0.346837   -1.00241  
C -3.99007   1.13575   -2.04673    -0.495145   -0.387025   -0.487309 
C  0.502231 -1.0365    -0.646477   -0.337229    0.0242983  -0.344105 
C  1.59525  -1.57198   -0.00713894 -0.518481   -1.00066     0.646149 
H  3.57339  -3.6687     2.94444     0.582815   -0.426287    0.165921 
H  1.97791  -3.7908     2.24122    -0.130417   -0.200294    0.883608 
H  2.2497   -3.09533    3.93715    -0.0779221   0.511377   -0.802429 
H  4.99356  -2.20798    1.62254    -0.526941    0.0943097   0.34989  
H  4.06544  -0.828089   1.00055     0.388786    0.353022   -0.555827 
H  4.44374  -0.825465   2.68395     0.593933    0.0211027   0.473411 
H  1.05238  -0.176567   2.96057     0.340425   -0.112508    1.31379  
H -0.785741  0.780124   1.89961     0.11042    -0.412521   -0.284829 
H -1.58139   0.0492516 -1.75893    -0.02261     0.128298   -0.0724525
H -2.6502    1.29997    0.812497    1.01384     0.413515    1.64845  
H -5.28984   2.14651    0.930392    0.241056   -0.321773   -0.515474 
H -7.08535   2.76018   -0.567136   -0.117829    0.230532    0.22803  
H -4.82725   1.49617   -3.96796    -0.272083    0.157609    0.538224 
H -3.18801   0.591608  -2.52133     0.00579027  0.197921    0.143178 
H  0.408588 -1.33718   -1.67793    -0.328135    0.322861   -0.238533 
H  2.14168  -2.34038   -0.52408     0.522278    0.192842   -0.158289 
36
Energy=-231.969007274 Properties=species:S:1:pos:R:3:forces:R:3
C -1.94521    4.75288  -3.29194  -1.2514      0.503431    0.417267  
N -2.04311    4.54624  -1.85752   1.63565    -1.30269     1.21617   
C -2.59854    5.50836  -0.8951   -0.00529102 -0.368267   -1.93338   
C -1.65715    3.2778   -1.35878   0.137312    0.270514    0.853233  
C -0.323852   2.9801   -1.06597  -0.321331   -0.461351    0.141567  
C  0.0933992  1.76369  -0.581024 -0.0861055  -0.833062    0.776164  
C -0.841662   0.749263 -0.292356 -1.01464    -0.28794    -0.465687  
C -0.561895  -0.594231  0.22981   0.286639    0.848048    0.178831  
C -1.27357   -1.7501    0.223777  1.6688      2.78805     1.84303   
C -0.836615  -2.82294   1.08243   0.104091   -1.99383    -0.622322  
C -0.107903  -2.91212   2.28846  -0.336682    2.17841    -0.515485  
C  0.19018   -4.1042    2.85647   0.00983445 -1.31399     0.157679  
C -0.260086  -5.29671   2.28291  -0.552362    0.831736    0.940194  
N -0.214318  -6.51035   3.03869   0.909361   -1.24222    -1.05143   
O -1.12875   -6.87702   3.72372  -0.504379    0.583717    0.385666  
O  0.755092  -7.19823   2.78577   0.451433   -0.163328    0.286011  
C -0.911639  -5.26486   1.07743  -0.49823    -0.98508    -0.465141  
C -1.15527   -4.05523   0.48577  -0.00591266  0.00984432 -0.15393   
C -2.18491    1.09774  -0.484724 -0.160668   -0.130186   -0.239651  
C -2.59095    2.33105  -0.936674  0.18191     0.0105055  -1.23351   
H -1.78124    5.80277  -3.429     0.194403    0.78411    -0.318117  
H -2.98977    4.55123  -3.59666   0.403377   -0.132529   -1.02417   
H -1.19607    4.2317   -3.93466  -0.594039   -0.0993279   1.25223   
H -1.93148    6.35477  -0.657894 -0.0190166  -0.475042    0.0569777 
H -3.44867    5.87246  -1.44396  -0.723147    0.864246    0.0636272 
H -2.98925    5.00555  -0.024682  0.373866   -0.169141    0.242304  
H  0.428626   3.70815  -1.12363   0.675782    1.02296    -0.559905  
H  1.14902    1.6451   -0.320849 -0.360666   -0.181498   -0.225269  
H  0.370781  -0.51653   0.773981  0.26508    -0.695486    0.0100827 
H -2.24963   -1.77744  -0.154709 -0.812351   -0.325306   -0.806116  
H  0.173623  -2.01102   2.85844  -0.118687   -0.340318   -0.612753  
H  0.780773  -4.17481   3.74862  -0.0026495   0.149033    0.338541  
H -1.27635   -6.17606   0.582296  0.298982    0.357769    0.407926  
H -1.61539   -4.09421  -0.489629 -0.134294    0.266021   -0.00124718
H -2.9932     0.400067 -0.333051  0.207496   -0.324398    0.289204  
H -3.61689    2.43102  -1.24279  -0.302155    0.356591    0.371407  
36
Energy=-231.641237556 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63627   0.211204   2.25707   0.819219  -0.276127   0.9158   
N -5.45489   1.05106    2.33943   0.56694   -0.180706  -0.388233 
C -5.37127   2.25198    3.1863   -0.345295  -0.554638  -1.30848  
C -4.27106   0.606819   1.70081   0.332673   0.772497   0.0937486
C -4.0433    0.831694   0.340808  0.250458  -0.297952   0.367696 
C -2.90993   0.41815   -0.317506  1.16832   -0.130228   0.028163 
C -1.86705  -0.219636   0.38418  -0.279543   1.32954    0.979096 
C -0.584676 -0.614363  -0.206971  1.28975    0.203479  -1.51805  
C  0.533794  0.111693  -0.460759 -1.52031   -0.257496   0.250178 
C  1.74268  -0.0500804 -1.26483   0.509007  -2.51379   -0.922533 
C  3.01983  -0.4007    -0.775522 -1.13252    0.499996   1.405    
C  3.98537  -0.892546  -1.58693   0.868899  -0.430089  -1.25596  
C  3.72875  -1.11433   -2.94293  -0.255498  -0.28462    0.0870841
N  4.5766   -1.89594   -3.79023   1.62325   -0.171373   1.30322  
O  5.08189  -1.37768   -4.7473   -0.272324   0.4305    -1.02256  
O  4.89276  -2.99292   -3.37361  -0.422189  -0.212147  -0.0104736
C  2.52773  -0.726163  -3.47735  -0.308557   0.300949  -0.895268 
C  1.58161  -0.176458  -2.65557  -0.67357    0.562078   0.312476 
C -2.05869  -0.339873   1.76677   0.274531  -0.244278  -0.1767   
C -3.18236   0.110567   2.41842  -1.05455   -0.944592  -0.285684 
H -7.33074   0.623476   2.96111  -0.59828    0.158334   0.377346 
H -6.26979  -0.738883   2.69027  -0.796816  -0.321567  -0.549769 
H -7.20235   0.0660968  1.30605   1.01995    0.294625   0.282323 
H -4.45196   2.40988    3.77585  -0.46642   -0.617477  -0.235236 
H -5.43499   3.00723    2.42337   0.212765   1.33602    0.0461109
H -6.27763   2.32601    3.76607   0.0147216 -0.0965291  0.521827 
H -4.69845   1.40951   -0.239289 -1.20142    0.404022  -0.461295 
H -2.79179   0.696162  -1.36863   0.0431515 -0.327359   0.345487 
H -0.705434 -1.61174   -0.610322  0.612506  -0.331148  -0.0507823
H  0.579557  1.12941   -0.218132 -0.638625   1.53028    1.18087  
H  3.25235  -0.366628   0.301926 -0.353021   0.191701  -0.599644 
H  4.96916  -1.11794   -1.22488   0.169462  -0.211567   0.24631  
H  2.28281  -0.870817  -4.53921   0.314947   0.0370627  0.556777 
H  0.680867  0.166732  -3.14087  -0.309236  -0.101887   0.291659 
H -1.35123  -0.83904    2.40976   0.478604   0.0110128 -0.278955 
H -3.32375  -0.208052   3.43565   0.059033   0.443468   0.36845  
36
Energy=-232.209596725 Properties=species:S:1:pos:R:3:forces:R:3
C -6.38932  -2.53657   -1.01556    0.783184   0.400904    0.466541 
N -5.76352  -1.28906   -1.4107     0.431701   0.334512    0.306504 
C -6.53131  -0.184764  -2.00874    0.670231  -1.1549     -0.198561 
C -4.41052  -1.04265   -1.07115   -0.143314   0.546268   -0.58339  
C -3.35896  -1.51667   -1.85955    0.158212   0.252023    0.429571 
C -2.03362  -1.30054   -1.56683    0.914178   0.723861    0.296691 
C -1.66472  -0.51619   -0.455329  -0.469707   0.744874    1.02234  
C -0.305156 -0.176614  -0.0160388  0.463088  -0.156878   -0.551017 
C  0.179832  0.455619   1.08287   -1.05685   -0.782416   -1.38612  
C  1.51867   0.835465   1.41552    2.04852    0.135244   -0.569736 
C  2.60532  -0.064523   1.4672    -1.30128   -0.87695    -0.520621 
C  3.88248   0.364466   1.5991     1.33654    0.851135    0.130507 
C  4.17181   1.73129    1.6423    -0.171255  -0.00169819 -0.363019 
N  5.48968   2.26631    1.48734    1.09913   -1.70266    -0.0469806
O  6.02404   2.77504    2.43367   -0.0245953  0.908611    0.667891 
O  6.06706   1.99833    0.452096  -0.343997   0.236068   -0.261879 
C  3.14625   2.64039    1.66427   -0.151417   0.899106    0.166078 
C  1.85663   2.18893    1.5887    -1.08739   -0.184228    0.271541 
C -2.72814   0.0457354  0.263091  -0.20701   -0.064319    0.228825 
C -4.04967  -0.149435  -0.0619606 -0.281103  -1.09034     0.474075 
H -7.23282  -2.26722   -0.412341  -0.826865  -0.0511299   0.524917 
H -5.64099  -2.98488   -0.334633  -0.508529  -0.371415   -0.522989 
H -6.76756  -3.2559    -1.78071    0.728657   0.645638    0.0418191
H -6.26739   0.847199  -1.72059   -0.0483794 -0.748215    0.320137 
H -6.27598  -0.338591  -3.04202   -0.210726   0.754718   -1.08431  
H -7.58286  -0.406179  -1.91755   -0.319242   0.239346    0.369266 
H -3.53059  -1.99892   -2.77474   -0.597335  -0.876752   -0.825109 
H -1.28229  -1.65579   -2.27775   -0.13923    0.0240072   0.430481 
H  0.345787 -0.441961  -0.83939    0.750722  -0.138993    0.315636 
H -0.468293  0.862668   1.79768   -1.30942    0.272931    0.83804  
H  2.46279  -1.14771    1.31718   -0.225718   0.680396    0.24275  
H  4.70412  -0.319414   1.68241    0.171725  -0.271338   -0.162396 
H  3.32281   3.72456    1.70721    0.0683304 -0.634454    0.0142381
H  1.08969   2.94351    1.67264   -0.307107  -0.119244   -0.223853 
H -2.57967   0.636208   1.15325    0.435693   0.117479   -0.0608626
H -4.78544   0.151737   0.662049  -0.329444   0.458821   -0.197007 
36
Energy=-233.502700885 Properties=species:S:1:pos:R:3:forces:R:3
C -6.73418   1.58778    0.767727    -0.292394   0.707477  -0.423366  
N -6.11148   0.527281   0.0299255   -1.63755    0.0612252 -0.182805  
C -6.98517  -0.470462  -0.608579     1.42273    0.078049   1.17337   
C -4.77269   0.363524   0.102503     1.74113   -0.150238   0.14753   
C -3.838     1.39404   -0.178854     0.31499   -0.706575   0.170851  
C -2.46158   1.17716   -0.124862    -0.390562   0.494106   0.0882282 
C -1.9139   -0.0728286  0.165582    -0.719502  -0.36982    0.161657  
C -0.532439 -0.451305   0.128743     1.36568    1.19754   -0.0321515 
C  0.536279  0.393885   0.000969843 -0.528059  -0.654935   0.0880123 
C  1.9333    0.0113308 -0.0865801   -0.504139  -0.997768  -0.319536  
C  2.35913  -1.27815   -0.506722    -0.41819    0.245761   0.45585   
C  3.69855  -1.56593   -0.593531    -0.192131  -0.307247  -0.336527  
C  4.6084   -0.548093  -0.329472     1.3028    -0.740238   0.344735  
N  6.00559  -0.926975  -0.327404     0.316635   0.886741  -0.376096  
O  6.31598  -1.98161   -0.836913    -0.047208  -0.340011   0.0468998 
O  6.81899  -0.133685   0.128371    -0.483863  -0.239432   0.00389622
C  4.24857   0.727164   0.0554032   -0.933912  -0.418984   0.0698529 
C  2.8991    0.962114   0.19579      0.0237615  1.13738   -0.236252  
C -2.87117  -1.03287    0.527248     0.708842  -1.52672    0.46038   
C -4.22369  -0.855156   0.545115     0.64514    1.13287   -0.652703  
H -7.4809    1.21872    1.47412     -0.0846559 -0.223357  -0.0530844 
H -7.23326   2.3134     0.0989199    0.0347096 -0.156336   0.140487  
H -5.99661   2.13216    1.35166      0.158623  -0.0223366 -0.0641635 
H -6.38475  -1.36801   -0.721177    -0.180202  -0.403918   0.292873  
H -7.88112  -0.636618  -0.0163591    0.0274675 -0.0695316 -0.0550935 
H -7.20625  -0.199658  -1.60994     -0.587121   0.708047  -0.89169   
H -4.17835   2.3625    -0.486591    -0.213178   0.237282   0.0599727 
H -1.79878   2.0229    -0.259917    -0.101461  -0.0541959 -0.275461  
H -0.257483 -1.47832    0.265788    -0.409098  -0.445802  -0.0290876 
H  0.386299  1.45733   -0.00949461  -0.171188   0.243629  -0.0449048 
H  1.6153   -2.04598   -0.68754      0.159096   0.139138  -0.118395  
H  4.07794  -2.55204   -0.908823    -0.288888   0.648623   0.274212  
H  4.94419   1.50032    0.251525     0.637278   0.290008   0.107308  
H  2.56177   1.96782    0.447112     0.124653  -0.239835   0.0948276 
H -2.52585  -2.02421    0.882087     0.0258994  0.62751   -0.263849  
H -4.81698  -1.62104    0.946544    -0.826119  -0.768109   0.174217  
36
Energy=-231.914514368 Properties=species:S:1:pos:R:3:forces:R:3
C -0.496379 -3.74475   4.35551   0.494345  -0.306791   0.40399  
N -0.796599 -2.3427    4.32523   0.041585  -0.653205   1.56323  
C -1.39971  -1.72111   5.51607   0.668952   0.0463827 -1.43967  
C -0.733822 -1.67458   3.15301   0.104674   0.848689  -1.87596  
C  0.41143  -1.66351   2.31453  -0.856109   0.59724    0.0963447
C  0.449546 -0.934347  1.12652  -0.0530825  0.309222  -0.878104 
C -0.614845 -0.135966  0.706466 -3.21234   -0.0925096  0.173325 
C -1.20644   0.748217 -0.402636  2.90307   -0.848124  -2.2848   
C -1.67772   0.452638 -1.65298   1.32319   -0.554299   2.16124  
C -1.59987   1.28792  -2.84037   0.0471213  1.02534   -0.360125 
C -0.415161  1.62827  -3.54834  -0.346182  -0.270908   1.14973  
C -0.482628  2.44395  -4.65039   0.238224  -0.20844   -0.255835 
C -1.73623   2.86046  -5.08461   0.231034   0.80506   -0.921308 
N -1.7635    3.77172  -6.21007   0.523825   0.599821   0.0870777
O -2.8351    4.15614  -6.6249   -0.173052  -0.262484  -0.0146206
O -0.690715  4.19135  -6.62444  -0.442256  -0.399148   0.0839331
C -2.91848   2.53723  -4.45081   0.63684   -0.366111   0.451743 
C -2.80829   1.77197  -3.31141  -0.892688  -0.492387  -0.150264 
C -1.75506  -0.252199  1.51594  -1.16984    0.359236   0.282513 
C -1.86197  -0.994764  2.6554    1.37308   -0.108964  -0.0370543
H -1.37944  -4.35402   4.55984  -0.208407   0.0223764  0.116606 
H  0.262448 -3.98368   5.12362  -0.187355   0.0770378 -0.135654 
H -0.107388 -4.07383   3.39544   0.0421407  0.140848  -0.0759173
H -0.876524 -0.780295  5.65717  -0.335962   0.525091  -0.143037 
H -2.47419  -1.5927    5.41575  -0.0736111  0.0585218  0.16657  
H -1.13737  -2.2763    6.38087  -0.0830202 -0.893457   0.625458 
H  1.29911  -2.18848   2.60592   0.125127  -0.233401   0.0728   
H  1.31519  -1.03697   0.483927  0.12892    0.138496   0.120437 
H -0.896072  1.7678   -0.28743   0.252693   0.561537   0.116647 
H -2.13691  -0.498739 -1.84672   0.155082  -0.532536   0.008245 
H  0.542382  1.29384  -3.1652   -0.15285   -0.0479981 -0.0773104
H  0.407969  2.74043  -5.22893  -0.586851  -0.184464   0.470896 
H -3.87109   2.85294  -4.78693  -0.47433    0.376544  -0.40503  
H -3.71674   1.44658  -2.80423   0.199851   0.249297  -0.0316771
H -2.6875    0.257381  1.2016    0.604692  -0.235349   0.14185  
H -2.80759  -1.08337   3.1      -0.846512  -0.050167   0.793728 
36
Energy=-230.47867517 Properties=species:S:1:pos:R:3:forces:R:3
C -7.01672   -0.769326  -0.500617  -0.410335  -0.601148  -0.167402 
N -6.04667   -0.658065   0.549813  -1.47658   -0.467136   0.861009 
C -6.50616   -0.296032   1.90115    0.203306   0.919166  -1.64378  
C -4.73134   -0.728932   0.250916   1.86456   -0.204033  -0.575821 
C -4.14494   -1.80359   -0.467431   0.41919    0.86316    0.465627 
C -2.77619   -1.85728   -0.728455   1.08268   -0.17634   -0.20853  
C -1.88949   -0.884535  -0.265517   0.900316   4.49436    1.99641  
C -0.427746  -0.264278   0.0930656  1.31311   -3.24721   -2.91799  
C  0.380275   0.831684  -0.044043  -2.00994    0.434259   0.420216 
C  1.82443    1.03244   -0.193051   0.366346  -1.39718    1.29955  
C  2.68682    1.82171    0.615608  -1.12395    0.114429  -0.443072 
C  4.04701    1.74888    0.445422   0.103534   0.102744   0.297716 
C  4.54624    0.839322  -0.480327   1.2257     0.544177  -0.251071 
N  5.97761    0.877733  -0.693646   0.340759  -0.916588  -0.507891 
O  6.70278    1.06164    0.259502  -0.125753   0.321373   0.207047 
O  6.39321    0.653555  -1.8231    -0.462951   0.167482   0.436386 
C  3.75534    0.0310022 -1.27089   -0.517053   0.769476   0.23935  
C  2.39447    0.177135  -1.12041   -0.0610214 -1.07036   -0.383942 
C -2.52466    0.201468   0.355779  -0.729662   1.44688    0.521184 
C -3.86354    0.328361   0.584893  -0.226658  -1.26405   -0.295465 
H -7.94392   -0.242259  -0.265537   0.138645  -0.0263197  0.22146  
H -7.2735    -1.82381   -0.712799  -0.0510917  0.178532   0.029049 
H -6.63557   -0.332318  -1.41991    0.180084   0.0396484 -0.119514 
H -6.51672    0.789623   1.90572   -0.716606   0.52723    0.343728 
H -7.48243   -0.725969   2.10877    0.135994   0.0352557 -0.0548971
H -5.79169   -0.53452    2.64787    0.624705  -0.808597   0.497683 
H -4.74662   -2.62986   -0.789487  -0.18819   -0.0678521 -0.189048 
H -2.40043   -2.65386   -1.35859   -0.011867  -0.199223   0.162625 
H  0.108535  -1.18731    0.190777   1.1869    -0.535645   0.245042 
H -0.0398906  1.81977   -0.0182449 -0.842605   0.459473  -0.245737 
H  2.25361    2.52871    1.31419    0.0586581 -0.186987   0.0326502
H  4.75613    2.34457    1.04382   -0.532131  -0.355414  -0.406048 
H  4.13942   -0.663048  -1.97153    0.498207  -0.333106  -0.396802 
H  1.72795   -0.475564  -1.68445    0.176956   0.224465   0.0656255
H -1.91442    1.07567    0.657931  -0.702669  -0.575918  -0.187183 
H -4.21644    1.24381    0.955195  -0.630595   0.790994   0.651834 
36
Energy=-233.086065782 Properties=species:S:1:pos:R:3:forces:R:3
C  4.5581    0.796068   0.352471   0.181618   0.122141   0.452927  
N  3.72094  -0.292035  -0.0622724  0.7053    -0.963674   0.463874  
C  4.30597  -1.53017   -0.607005   0.383986   1.52549    0.946423  
C  2.38408  -0.111374  -0.129984  -1.91847    0.600159   0.00928664
C  1.59931   0.366347   0.952001  -0.434645  -0.188989  -0.697662  
C  0.2156    0.508628   0.854011   0.536441   0.18743    0.322034  
C -0.491851  0.151453  -0.294347   0.74696   -0.343602  -0.0634592 
C -1.92058   0.0529888 -0.407283  -1.4371     0.837594   1.04748   
C -2.86213   0.32259    0.548563   1.36541   -0.62723   -0.803968  
C -4.30213   0.196241   0.406712  -0.50042   -0.763664  -0.536579  
C -4.98013  -0.979348  -0.0162426  0.960496   0.572433  -0.193649  
C -6.34856  -0.982885  -0.124887  -0.273635  -0.233357   0.0472283 
C -7.04144   0.161316   0.254934  -0.806803  -0.344925  -0.430338  
N -8.47399   0.126483   0.0464088 -0.858984   0.703181  -0.499352  
O -9.21393   0.110146   1.00579    0.305059  -0.108494   0.123332  
O -8.87075   0.201473  -1.10928    0.531289  -0.307035   0.595091  
C -6.43477   1.31887    0.697553   0.439324  -0.724889  -0.239043  
C -5.05828   1.30934    0.731854   0.31925    0.55556    0.834849  
C  0.332895 -0.225251  -1.36521   -1.13658   -0.207168  -1.41733   
C  1.69315  -0.326009  -1.33789   -0.384905   0.218692   1.40552   
H  5.44047   0.456315   0.899072  -0.047999  -0.173041   0.105945  
H  4.01598   1.51064    0.999297   0.110588  -0.48709   -0.358456  
H  4.92096   1.34534   -0.512387   0.107181   0.262936  -0.32859   
H  5.26123  -1.60716   -0.0967748  0.0987827 -0.546472   0.374573  
H  3.67959  -2.40587   -0.459143  -0.0281501  0.282381   0.0735163 
H  4.58345  -1.39766   -1.62208   -0.0848867 -0.0805104 -1.35726   
H  2.05771   0.588195   1.89493    0.234184   0.144809   0.16255   
H -0.317611  0.963197   1.67976    0.0647887 -0.253919   0.0960113 
H -2.33223  -0.131768  -1.37968    0.14121   -0.419861  -0.440552  
H -2.56161   0.650845   1.52604    0.196021   0.108216   0.247418  
H -4.39889  -1.84369   -0.317226  -0.0661147  0.0947062  0.16173   
H -6.91891  -1.86744   -0.453561   0.484393   0.563976   0.152254  
H -6.96604   2.18637    0.98964   -0.531833   0.453205   0.102537  
H -4.534     2.18122    1.12347   -0.145934  -0.113425  -0.252724  
H -0.129908 -0.42004   -2.35303    0.0280181  0.097964   0.662429  
H  2.19303  -0.506835  -2.24185    0.716153  -0.443526  -0.768045  
36
Energy=-233.208106775 Properties=species:S:1:pos:R:3:forces:R:3
C -1.01653   3.24956   4.79193   0.077714   0.130897   0.45599   
N -1.50698   3.52971   3.47366   0.282512   1.40982    0.78327   
C -2.26171   4.77428   3.25311   0.322414  -1.65931   -0.541781  
C -1.45474   2.56202   2.53277   0.0994345 -1.51529   -1.16002   
C -0.266109  1.87043   2.18115  -0.714745  -0.107607  -0.482318  
C -0.245503  0.899479  1.18049   0.235722  -0.0920795  0.344586  
C -1.37737   0.57535   0.431762 -1.06837    0.416423   0.865127  
C -1.54665  -0.364768 -0.643047  1.96246   -1.60658   -0.695889  
C -0.726747 -1.43028  -0.898538 -0.483115   1.65448    0.211341  
C -0.717403 -2.25422  -2.09527  -0.237995   0.122973  -0.890848  
C -0.476251 -1.78692  -3.4159   -0.468265   0.322531   0.910913  
C -0.507273 -2.66319  -4.47212   0.218951   0.106106  -0.279306  
C -0.708678 -4.01222  -4.2018   -0.495618  -0.589444  -1.09782   
N -0.845139 -4.89192  -5.34349   0.858295  -0.612547  -0.0594106 
O -1.19787  -4.40263  -6.39437  -0.181529   0.183155  -0.0390007 
O -0.530043 -6.06843  -5.22017  -0.343351   0.55177    0.29937   
C -0.920642 -4.522    -2.93725   0.133404   0.901247   0.1104    
C -0.948196 -3.60647  -1.90913   0.464023  -0.623239   0.794617  
C -2.54458   1.21448   0.876728 -1.32436   -0.361329  -0.865244  
C -2.62794   2.12838   1.8862    1.40542   -0.11768   -0.239533  
H -0.192293  2.53304   4.7903   -0.190887  -0.0082083 -0.221262  
H -1.81161   2.84647   5.44635   0.092561   0.052717  -0.136153  
H -0.638144  4.15714   5.25501   0.0154008  0.224271   0.0784094 
H -2.2643    4.94061   2.18021  -0.490677  -0.175169  -0.211671  
H -3.26321   4.71613   3.67107  -0.145721   0.179953  -0.00347311
H -1.71515   5.60344   3.62551   0.442299   0.644697   0.878918  
H  0.66264   2.11723   2.65547   0.160441   0.05489    0.24155   
H  0.668765  0.341874  1.01927   0.0770149  0.223779  -0.145797  
H -2.3413   -0.250602 -1.35343  -0.345742   0.471915  -0.0161523 
H  0.021591 -1.71998  -0.184691  0.209712   0.0447631  0.290182  
H -0.33894  -0.724375 -3.58225   0.0971311 -0.156312   0.0643759 
H -0.332176 -2.3483   -5.51421  -0.185034  -0.155113   0.723587  
H -1.06949  -5.55018  -2.73524  -0.123921  -0.697167  -0.155975  
H -1.06025  -3.96516  -0.885809 -0.1666     0.0770123 -0.255667  
H -3.51385   0.937321  0.416698  0.681869   0.0309264  0.11311   
H -3.58118   2.44123   2.19143  -0.870847   0.672732   0.331582  
36
Energy=-231.913194112 Properties=species:S:1:pos:R:3:forces:R:3
C -1.81718   5.51419   2.21027   -0.078265     0.421501   0.26807  
N -0.855893  4.46218   2.04887    0.158435     0.788889   1.51205  
C  0.526203  4.69184   2.50136   -1.01988      0.458773  -1.58177  
C -1.19603   3.36236   1.34237   -0.586346    -1.56443   -1.10436  
C -2.3399    2.57014   1.62291    0.488642     0.0784399 -0.797107 
C -2.6402    1.42187   0.890932  -0.155254    -0.107977   0.147102 
C -1.81665   0.953076 -0.133171   2.72711     -1.26097    1.70003  
C -1.49673  -0.497092 -0.570479  -2.26861     -0.420055  -0.303406 
C -1.12472  -1.74309  -0.143935  -0.886526     2.22415    0.766372 
C -1.2538   -3.02169  -0.825426  -0.55433      0.557571  -1.55707  
C -2.29501  -3.28937  -1.75538    0.251881     0.406912   0.753138 
C -2.30023  -4.466    -2.46242   -0.11445     -0.169251  -0.501105 
C -1.23217  -5.34006  -2.29267   -0.112688    -0.886882  -0.322245 
N -1.29521  -6.61133  -2.98355   -0.518986    -0.329747  -1.11164  
O -1.44486  -7.611    -2.31537    0.319652     0.175721   0.256845 
O -1.2951   -6.61294  -4.20774    0.115191     0.306842   0.747226 
C -0.18346  -5.11664  -1.42424   -0.83508      0.607484   0.240746 
C -0.243765 -3.95768  -0.683189   0.902476     0.358416   0.442654 
C -0.752682  1.81654  -0.435262   0.706555    -0.502217  -1.49056  
C -0.448789  2.97807   0.212571  -1.25113     -0.379658   0.690547 
H -2.82452   5.21195   1.91583    0.277988    -0.173521  -0.126738 
H -1.54698   6.40758   1.61719    0.00422131  -0.208662   0.0510322
H -1.87593   5.81684   3.25253    0.000881476  0.177851   0.306365 
H  1.08564   4.91019   1.59686    0.572196     0.711288  -0.0657546
H  0.56599   5.50162   3.22505   -0.0391497   -0.121201  -0.137015 
H  0.983364  3.80486   2.86082   -0.00468835  -0.895837   0.759649 
H -2.98074   2.81905   2.445     -0.197926     0.222978   0.124194 
H -3.57334   0.909983  1.09098    0.169595    -0.181334   0.280079 
H -1.97605  -0.493574 -1.52932    0.171982    -0.513026  -1.14015  
H -0.756068 -1.88491   0.854813   0.38773      0.276521   0.395358 
H -3.11593  -2.58671  -1.84428    0.182519    -0.0721184 -0.0615867
H -3.08811  -4.72147  -3.19026    0.46692      0.215874   0.537435 
H  0.629797 -5.78263  -1.30095    0.400915    -0.558388  -0.054337 
H  0.586566 -3.71046  -0.0214985 -0.21469     -0.129937  -0.0630621
H -0.108255  1.58563  -1.30664   -0.386504    -0.170259   0.543226 
H  0.305464  3.5852   -0.19018    0.919604     0.656259  -0.104215 
36
Energy=-231.17020183 Properties=species:S:1:pos:R:3:forces:R:3
C -7.12231  -0.204381 -0.799159   -0.47778    0.365233    0.513967  
N -5.94142   0.555672 -1.09002    -0.755301   1.05953    -0.524807  
C -6.02128   1.71271  -1.99847    -0.886046  -1.82512     0.21537   
C -4.74127   0.111796 -0.65754     1.73527   -0.820167    0.871794  
C -4.46144  -0.204105  0.697701    0.419225  -0.322139   -0.871841  
C -3.19922  -0.628626  1.1113      0.368124  -0.0540969   0.3375    
C -2.12048  -0.729069  0.232092    1.25699    3.76594    -1.69524   
C -0.563708 -0.404233  0.317269    0.390807  -1.5312      2.09968   
C  0.467521  0.492383  0.391268   -3.00971    0.412655    0.241925  
C  1.89548   0.374712  0.691528    0.255337  -1.60711     0.7167    
C  2.53364   0.706079  1.91772    -0.957534   0.437643   -0.779346  
C  3.84659   0.362922  2.12466     0.207201  -0.119717    0.325485  
C  4.49806  -0.370035  1.13881     1.12293   -0.109851    0.139357  
N  5.90254  -0.657237  1.34533     0.444466   0.172873    0.907234  
O  6.66424  -0.4767    0.420453   -0.242688  -0.21912    -0.297839  
O  6.27076  -0.969183  2.47039    -0.454624   0.0828918  -0.516656  
C  3.9176   -0.740632 -0.0568557  -0.450963   0.797218    0.371311  
C  2.62094  -0.323519 -0.258555   -0.2476    -0.717293   -0.653454  
C -2.4672   -0.49811  -1.10779     0.855455  -0.407473   -1.17507   
C -3.69843  -0.135976 -1.57055    -0.301079  -0.291678    1.36018   
H -7.75825  -0.334348 -1.67749     0.067452   0.177749   -0.150929  
H -7.73236   0.272261 -0.00950422  0.0100337 -0.0748416  -0.169559  
H -6.86018  -1.20155  -0.455243    0.199929  -0.00723885  0.0710955 
H -6.66138   1.36382  -2.80304    -0.635231   0.454115   -0.255625  
H -6.41638   2.59396  -1.50013    -0.0353132  0.0157058   0.00373186
H -5.09957   1.90323  -2.48743     1.04073    0.318009    0.13004   
H -5.21559  -0.077477  1.4485     -0.280326  -0.118625    0.0865335 
H -3.07004  -0.942247  2.13977     0.0485484  0.374186    0.117485  
H -0.287228 -1.40435   0.586473    1.28011   -0.823479    0.0364219 
H  0.279927  1.54315   0.272072   -0.70482    0.597194   -0.186937  
H  1.99237   1.29175   2.65225     0.0191194 -0.200574   -0.0348067 
H  4.38646   0.602429  3.05576    -0.411171  -0.108776   -0.626932  
H  4.41568  -1.30213  -0.803021    0.536716  -0.336726   -0.329767  
H  2.10109  -0.635266 -1.16463     0.169072   0.138921    0.170197  
H -1.7032   -0.663009 -1.8933     -0.245145   0.193923    0.612393  
H -3.84725  -0.108174 -2.60823    -0.332183   0.33144    -1.05959   
36
Energy=-232.68982012 Properties=species:S:1:pos:R:3:forces:R:3
C -6.30631  -1.92166   -1.85651   -0.178534    0.250518   -0.564164  
N -5.1623   -2.61737   -1.34265   -0.983147   -1.22108    -0.819537  
C -5.3177   -4.03203   -0.966284   0.902609    1.52506     0.302921  
C -4.04996  -1.92029   -1.02448    1.43356     1.19104     0.402068  
C -3.38602  -1.04553   -1.92379    0.360502   -0.31938     0.802852  
C -2.22015  -0.367789  -1.56896    0.0927672   0.46283     0.0281328 
C -1.6072   -0.537     -0.327002  -1.07253    -0.371134    1.5398    
C -0.475006  0.0475016  0.404264   1.54282     2.54843    -1.60427   
C -0.123462  1.36988    0.428239  -1.22411     0.0715325  -0.031291  
C  1.09159   2.10361    0.792894   0.33736    -1.06918     1.32969   
C  1.23661   3.11684    1.77926   -0.75783    -0.262912   -0.786938  
C  2.48657   3.56787    2.12361   -0.18385     0.148561    0.257052  
C  3.59026   2.95959    1.53589    1.05276     0.9718      0.070912  
N  4.88103   3.53855    1.84322    0.559266   -0.870739    0.225375  
O  4.92406   4.44556    2.64552   -0.0701925   0.273615    0.00318696
O  5.87716   3.04244    1.33309   -0.583058    0.200347   -0.0188619 
C  3.50641   1.95461    0.594154  -0.860273    0.344775   -0.00527167
C  2.23642   1.57218    0.224191   0.509739   -0.973501   -0.261239  
C -2.34758  -1.33501    0.558369   0.483971   -0.435202    1.29782   
C -3.52029  -1.97367    0.279009   0.397098    0.3542     -1.29203   
H -6.91554  -2.55009   -2.50973    0.171154   -0.131718   -0.0678502 
H -6.01846  -1.02052   -2.4292     0.00662044 -0.468114    0.311388  
H -6.95199  -1.6018    -1.04279   -0.246747    0.18162     0.30895   
H -4.3138   -4.41919   -0.821115   0.109834   -0.00904244  0.541569  
H -5.94236  -4.14446   -0.0841188 -0.052292   -0.198902    0.0881579 
H -5.67709  -4.59372   -1.79107   -0.853158   -0.315783   -0.775523  
H -3.74966  -0.921839  -2.92425   -0.195471    0.0492508  -0.185263  
H -1.80996   0.354862  -2.26345    0.116075   -0.178605   -0.113816  
H  0.271856 -0.605841   0.809828  -0.0110036  -0.587227    0.13513   
H -0.842202  2.12512    0.170302  -0.845728   -0.0562394  -0.488657  
H  0.348044  3.57378    2.2002     0.10402    -0.170971    0.0699031 
H  2.65013   4.35502    2.87819   -0.16936    -0.505069   -0.562469  
H  4.34912   1.49134    0.152171   0.70305    -0.095889   -0.146055  
H  2.11721   0.746492  -0.477541   0.0517802   0.283893    0.0761542 
H -1.99797  -1.4375     1.60488   -0.0409523   0.161695   -0.674246  
H -4.02673  -2.44342    1.06804   -0.606736   -0.778474    0.606415  
36
Energy=-230.352303237 Properties=species:S:1:pos:R:3:forces:R:3
C  3.91353   -3.01993   0.308985   0.61934    0.0609424    0.555351 
N  2.6249    -2.90644   0.928129   0.268339  -0.962322     0.786719 
C  2.10787   -4.0075    1.75946    1.29263    0.219602    -1.58874  
C  1.82611   -1.86323   0.614973  -1.03007    1.6532      -0.545239 
C  2.22939   -0.506025  0.715666  -0.904049  -0.391876    -0.42933  
C  1.36444    0.54541   0.414294  -0.528917   0.905269    -0.0233328
C  0.0375946  0.33551   0.0371908 -4.28975   -3.42128      0.216609 
C -1.56056    0.770475  0.0330741  2.11491    3.79748     -0.302277 
C -2.88958    0.532801 -0.19063    2.17856   -1.10475      0.833411 
C -3.97072    1.48628  -0.385158   0.890558   1.5398       0.502155 
C -3.95812    2.78343   0.196071   0.166859  -0.75615      0.0332101
C -4.94201    3.68767  -0.118145  -0.0952882  0.428933     0.0563398
C -5.89446    3.32153  -1.06277   -0.846627   0.462339     0.0529554
N -6.97886    4.24988  -1.3053    -0.0280307  1.16696     -0.65478  
O -7.73078    4.4858   -0.384889   0.105742  -0.275448     0.107294 
O -7.0408     4.81725  -2.3883     0.131701  -0.739619     0.465917 
C -5.93664    2.0865   -1.67663    0.711984   0.114031     0.709415 
C -4.97368    1.18164  -1.28945    0.293282  -0.907268    -0.583142 
C -0.286692  -1.01827  -0.138824  -0.276414  -1.65997     -0.69034  
C  0.538735  -2.08058   0.0877914  0.866153   0.860267     0.354133 
H  4.03699   -3.96686  -0.22098   -0.14073   -0.187664     0.0656283
H  4.73157   -2.93909   1.04869   -0.116671  -0.077805    -0.138723 
H  4.05569   -2.23189  -0.425949  -0.149218   0.132027     0.0505946
H  2.50782   -4.8966    1.28164    0.368594  -0.518062     0.43487  
H  2.41388   -3.91577   2.79821    0.0380626  0.00267201   0.0109351
H  1.05919   -4.12749   1.65546   -1.0018     0.406626     0.210096 
H  3.20868   -0.258851  1.07394    0.286002   0.000178645 -0.0827715
H  1.75533    1.55534   0.421586   0.0115562  0.0517927    0.334937 
H -1.31304    1.81122   0.101742  -0.926836   1.47332      0.0197911
H -3.27446   -0.468944 -0.147128   0.0777591 -0.606535    -0.437062 
H -3.20546    3.02067   0.93954   -0.0536352 -0.00136411  -0.214071 
H -4.97847    4.70297   0.310332   0.0452035 -0.730705    -0.173692 
H -6.66096    1.81314  -2.39827   -0.54901    0.0171098   -0.415894 
H -4.93284    0.21061  -1.78324   -0.128342   0.152447     0.186485 
H -1.28417   -1.28026  -0.544176   0.809422   0.0831271    0.266039 
H  0.205291  -3.03389  -0.19456   -0.211275  -1.1873       0.0265076
36
Energy=-232.726031463 Properties=species:S:1:pos:R:3:forces:R:3
C -6.51347  -2.03505     0.911601  -0.36187     0.0730624 -0.105416  
N -5.22579  -2.65087     1.05121   -0.132572   -0.856724   0.341912  
C -5.08315  -3.96356     1.70551   -0.923215    0.968638  -1.02612   
C -4.11749  -1.93465     0.762869   1.4167      1.25835   -0.548457  
C -3.91039  -1.2701     -0.474164   0.626713   -0.0636274  0.586581  
C -2.73747  -0.567093   -0.747192  -0.197692    0.340553  -0.146284  
C -1.67612  -0.50669     0.1565    -0.44256    -0.0967038  1.45331   
C -0.393948  0.166946    0.135903   0.684593    1.74125   -2.12554   
C -0.125651  1.33699    -0.521252  -0.962232    0.721806  -0.585272  
C  1.10065   2.03676    -0.918001   0.332504   -0.566382   1.33196   
C  1.31206   3.41556    -1.19148   -0.970148   -0.826434  -0.0882592 
C  2.58381   3.88851    -1.39972    0.0896367   0.266199  -0.0877802 
C  3.64576   3.00091    -1.26567    0.93649     0.339369  -0.56261   
N  4.96633   3.49741    -1.59121    0.683111    0.598941   0.796652  
O  5.11108   4.04536    -2.66218   -0.231814   -0.0895142 -0.13961   
O  5.85172   3.41887    -0.749437  -0.606779   -0.401626  -0.382445  
C  3.49812   1.66012    -0.975205  -0.798545    0.3285    -0.090137  
C  2.20541   1.20641    -0.837336   0.771567   -0.706447   0.477064  
C -1.96296  -1.0967      1.39685    1.11966    -0.115152   1.09736   
C -3.11448  -1.74648     1.73295   -0.060419    0.139027  -1.40792   
H -6.954    -2.20539    -0.0731301 -0.0267068  -0.027887  -0.222087  
H -6.46706  -0.942344    1.0751     0.179851   -0.466481  -0.0498087 
H -7.20878  -2.44704     1.63835   -0.0202572  -0.0703949  0.193497  
H -5.77785  -4.60171     1.16799    0.216386   -0.596072  -0.34745   
H -4.06626  -4.34678     1.69363   -0.188157    0.252104  -0.142209  
H -5.49184  -3.93036     2.68368   -0.00240368  0.11333    1.36207   
H -4.64533  -1.33455    -1.25144   -0.289284    0.0218467 -0.0605965 
H -2.67415  -0.00499174 -1.67068    0.0837383  -0.221769  -0.109129  
H  0.472514 -0.297196    0.563639  -0.117177   -0.556939   0.432133  
H -0.929656  1.95486    -0.875265  -0.978458   -0.218381  -0.0854743 
H  0.453733  4.06866    -1.30226    0.106359   -0.027341   0.17676   
H  2.79817   4.94737    -1.62024   -0.252644   -0.727414   0.0753941 
H  4.30938   0.988614   -0.869963   0.694288   -0.234363  -0.00547422
H  2.03815   0.166494   -0.556259   0.195583    0.284751  -0.320145  
H -1.22386  -1.00211     2.21703   -0.29985     0.0431835 -0.62301   
H -3.24243  -2.03964     2.73165   -0.274401   -0.621254   0.936549  
36
Energy=-232.754975548 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63775  -0.191602   0.534483   0.73872   -0.0396083  -0.758656 
N -5.82144   0.0131332  1.69384   -0.188642  -0.00376828  0.0328079
C -6.37602   0.353362   2.97387   -0.626345  -0.818376   -0.34087  
C -4.42321   0.0339224  1.54649    0.680485  -1.47041    -0.154948 
C -3.76128   1.18399    1.11354    0.337665  -1.42063     0.155874 
C -2.46568   1.1501     0.657591   0.731179  -0.0204881   0.363406 
C -1.68073  -0.0304194  0.737188  -1.30825    0.668557    0.8849   
C -0.321797 -0.0887421  0.284398   0.464378  -0.239737   -1.05322  
C  0.249286  0.479873  -0.811841  -0.979087   0.246656   -0.0711805
C  1.57852   0.271895  -1.32275    1.3392    -1.01222     0.867216 
C  2.53657  -0.585304  -0.684038  -1.01614   -0.259298    0.0377999
C  3.78356  -0.806263  -1.21147    0.441861   0.027601   -0.369683 
C  4.13967  -0.110654  -2.36675    0.764111   1.13764    -0.770824 
N  5.48135  -0.185854  -2.96469   -0.483864  -1.58069     0.905487 
O  6.2496   -1.00197   -2.48271   -0.119444   0.190801    0.263406 
O  5.73719   0.460143  -3.9433    -0.118226   0.754154   -0.467813 
C  3.28195   0.819597  -2.99371    0.362702  -1.45566     1.58777  
C  2.01983   0.933107  -2.47398   -0.305587   0.168139    0.081153 
C -2.28706  -1.11669    1.43098    0.0953934 -0.0456503  -0.76443  
C -3.64291  -1.15047    1.74856    0.15068    1.24078    -0.716919 
H -6.23403  -0.979878  -0.114835   0.0713828 -0.268629    0.356273 
H -6.6069    0.678357  -0.0960317 -0.142842   0.955378   -0.576246 
H -7.67662  -0.409603   0.695067  -0.269274  -0.187912    0.7164   
H -7.43521   0.671822   2.93057    0.724501  -0.130525   -0.079615 
H -6.25543  -0.528981   3.56542   -0.709229  -1.09104     0.91612  
H -5.76872   1.02436    3.51609    0.555012   1.57097     0.179594 
H -4.28439   2.08292    1.14988   -0.788997   1.29029    -0.21652  
H -2.03361   2.1176     0.391065   0.115334  -0.542632   -0.279861 
H  0.245149 -0.837092   0.792228   0.45106   -0.293287    0.392167 
H -0.354936  1.13084   -1.46556    0.174445  -0.192044    0.545172 
H  2.26141  -1.19559    0.18703    0.0105564  0.577518   -0.356119 
H  4.4926   -1.49974   -0.746461  -0.313159   0.362371   -0.271425 
H  3.69293   1.39023   -3.78003   -0.0610379  0.405828   -0.767657 
H  1.32501   1.56958   -2.95918   -0.50794    0.594719   -0.367612 
H -1.72686  -2.04531    1.58184   -0.0124086  0.444339   -0.088008 
H -4.0427   -2.11021    2.05426   -0.258191   0.43687     0.186061 
36
Energy=-231.85584792 Properties=species:S:1:pos:R:3:forces:R:3
C -0.399881   3.34568    4.2448   -0.826127   1.18514    0.246276 
N -1.67139    2.69581    4.11253  -0.567094  -0.69888   -1.36127  
C -2.77508    2.76648    5.03389   1.20997   -0.469582   0.835659 
C -1.82566    1.78282    3.0543   -0.283934   0.585273  -1.7596   
C -1.31719    0.485866   3.14165  -0.574364   0.951332  -0.960821 
C -1.16607   -0.312881   2.03405  -0.891122  -0.261488  -0.240655 
C -1.65306    0.0832024  0.760435  0.895008   0.734316   2.00541  
C -1.2507    -0.840735  -0.305009 -1.05986    1.10704   -2.55785  
C -0.527943  -0.625007  -1.43739  -0.587229   1.49259    1.53032  
C -0.552379  -1.34398   -2.68517  -1.09284   -1.7081    -1.33391  
C -1.75481   -1.62059   -3.41882   0.18034    1.0149     0.984872 
C -1.74418   -2.31539   -4.60166   0.397522  -0.374574  -0.505823 
C -0.526204  -2.82373   -5.05275   0.272921  -0.570972  -0.46796  
N -0.446338  -3.62177   -6.28785   1.30958    0.0220956  0.65836  
O  0.585006  -3.51603   -6.93105  -0.261366   0.369069   0.171598 
O -1.29076   -4.43987   -6.52892  -1.02331   -0.0112299  0.0304808
C  0.679223  -2.67094   -4.33322  -2.14348    0.291693  -0.652789 
C  0.623484  -1.89446   -3.2063   -0.0676603  0.219574   0.318282 
C -2.40937    1.29018    0.748442  1.08412   -0.407594  -0.880159 
C -2.42939    2.18233    1.81802   0.82525   -1.20792    0.662795 
H -0.531288   4.30975    4.75401  -0.143373  -0.164474   0.23995  
H -0.0354613  3.6336     3.27546   0.106053  -0.0909173 -0.773877 
H  0.409674   2.83453    4.7305    0.222308  -0.819547   0.566029 
H -3.5394     1.97144    4.93965   0.715981   0.523388  -0.230468 
H -2.2583     2.70529    5.96781  -0.108757  -0.717      1.52621  
H -3.19543    3.73051    5.11758  -1.0835     1.30148   -0.679572 
H -1.05492    0.134241   4.08537   0.668662  -0.451836   1.31157  
H -0.804911  -1.32563    2.22814   0.197915   0.366392  -0.505889 
H -1.97587   -1.62339   -0.335487 -0.0214771 -1.0774    -0.0775911
H  0.109832   0.271361  -1.51456  -0.136816  -0.390572   0.374626 
H -2.71558   -1.17723   -3.1234    0.589096  -0.249504   0.23271  
H -2.65812   -2.4808    -5.1824    0.469529   0.0793674  0.274405 
H  1.51634   -3.20509   -4.68923   0.870424  -0.0642519 -0.155214 
H  1.52119   -1.69947   -2.67773   0.705152   0.0266882  0.46952  
H -2.86445    1.6368    -0.185197  0.212577  -0.330614   0.211556 
H -2.83328    3.16756    1.61656  -0.0601111 -0.203892   0.492829 
36
Energy=-232.134619352 Properties=species:S:1:pos:R:3:forces:R:3
C -5.95413   1.74084    1.9576     0.220578  -0.435796    1.13733  
N -5.88114   0.393829   1.47314    0.817857  -0.666302   -0.790577 
C -6.90219  -0.614599   1.56379   -0.174436   1.39395     1.22665  
C -4.65092  -0.0399213  0.948131   0.611355   0.512284   -1.74131  
C -3.62919  -0.491206   1.78519   -0.225813   0.426045   -1.41842  
C -2.33213  -0.61456    1.34926    0.275512  -0.496086   -0.491156 
C -1.98604  -0.428238  -0.0151503 -1.64253   -0.185343    1.53968  
C -0.613049 -0.575268  -0.411579   1.49358    0.868021   -1.02046  
C  0.507014  0.114832  -0.0645641 -1.06703    1.16764     1.23943  
C  1.84341   0.144052  -0.610731   1.13909   -0.0656126  -1.06249  
C  2.72755   1.27299   -0.676959  -1.28482   -0.286445    1.16117  
C  3.97999   1.18726   -1.23018    0.696759  -0.548548   -0.416291 
C  4.36083  -0.0243976 -1.80655    0.138394  -0.999104   -0.318748 
N  5.65126  -0.241626  -2.48031   -0.0802021  1.6899     -0.743437 
O  5.6817    0.118696  -3.64555   -0.305175  -0.322515    0.178711 
O  6.61987  -0.627193  -1.88568   -0.122989  -0.483761    0.668287 
C  3.5057   -1.14684   -1.86138    0.72343    2.07787     0.513447 
C  2.30301  -1.03031   -1.21645   -0.147179   0.0137702  -0.193747 
C -3.08603  -0.235505  -0.899363   0.784634   0.527857    0.103618 
C -4.37417   0.0527508 -0.454475   0.830207  -0.152779    1.29351  
H -4.99026   2.1073     2.33529    0.136547  -0.301638   -0.385513 
H -6.57497   1.74933    2.835     -0.634726  -0.00171287  0.594002 
H -6.34906   2.49435    1.30278   -0.217907   0.198382   -0.92493  
H -6.67922  -1.42092    2.28857   -0.02302    0.264065   -0.342975 
H -7.75296  -0.041097   1.86427   -0.934008   0.0824382   0.947225 
H -7.24451  -0.981564   0.635777   0.348765  -0.887859   -1.37348  
H -3.88269  -0.738947   2.76365   -0.256513  -0.115897    1.50353  
H -1.62663  -1.02351    2.07645    0.139001   0.454321   -0.431672 
H -0.557689 -1.17671   -1.29166    0.361183  -0.531731   -0.625691 
H  0.453826  0.875187   0.732443  -0.51092   -0.352426   -0.148983 
H  2.48147   2.21795   -0.17357   -0.231165  -0.498596   -0.347645 
H  4.66923   2.03863   -1.23358   -0.372264  -0.416976    0.0234825
H  3.8358   -1.9684    -2.43487    0.0255706 -0.908542   -0.128127 
H  1.66325  -1.87434   -1.17621   -0.472429  -0.638919   -0.0493052
H -2.9074   -0.136862  -1.97514    0.158931  -0.12115     0.402838 
H -5.07218   0.414462  -1.20035   -0.198266  -0.258796    0.422037 
36
Energy=-232.53728523 Properties=species:S:1:pos:R:3:forces:R:3
C  2.63046   3.52257    1.72641     1.39411    -0.240155   0.428354 
N  2.84061   2.86343    0.470058    0.0644764  -0.0970807  0.139858 
C  3.91461   3.17776   -0.433773   -0.785234   -0.501884  -0.0868138
C  1.86187   1.94266    0.0559999   0.177592   -1.61323    0.620091 
C  0.662858  2.3732    -0.514307    0.474575   -1.26998    0.654628 
C -0.426452  1.54417   -0.631537   -0.271761   -0.641723  -0.568817 
C -0.346786  0.163065  -0.31167     1.17301     0.926308  -0.572452 
C -1.44072  -0.757867  -0.421624   -1.40488    -0.104926   0.465113 
C -2.77141  -0.498117  -0.307624   -0.102732    1.74258    0.518946 
C -3.93277  -1.35523   -0.266346   -0.729866   -1.15585    0.399769 
C -5.13949  -1.14335    0.481671    0.926578    1.1827    -0.589142 
C -6.1815   -2.0352     0.453249   -0.299806   -0.730371  -0.187296 
C -6.01601  -3.21422   -0.273319    0.275028   -1.31133   -0.559921 
N -7.01603  -4.29199   -0.324959   -0.758411    1.22185    1.40726  
O -7.56264  -4.54943    0.734993    0.265449    0.0452043  0.0324622
O -7.33323  -4.79472   -1.36759     0.575307   -0.141734  -0.754052 
C -4.82018  -3.53072   -0.954445   -1.35946     1.30719    1.08584  
C -3.84878  -2.56518   -0.963659    0.152147   -0.197024   0.0954758
C  0.957435 -0.311268   0.00921642 -0.457081    0.122855   0.609788 
C  2.02506   0.538548   0.289081   -1.08129     0.864766  -0.299535 
H  3.57294   3.97095    2.06798    -0.0533527   0.111502  -0.340545 
H  2.42297   2.79125    2.48631    -0.359963   -0.651238   0.473578 
H  1.8679    4.27298    1.81537    -0.618644    0.534035  -0.575704 
H  4.81586   2.53666   -0.390241   -0.390315    0.215941   0.194631 
H  3.43987   3.12292   -1.39013     0.133227   -0.62365   -1.22014  
H  4.14256   4.20726   -0.39886     0.78306     1.19769    0.673297 
H  0.617999  3.35484   -0.85694    -0.224169    1.48721   -0.272225 
H -1.29412   1.9736    -1.13799    -0.00406596 -0.396043   0.455058 
H -1.14597  -1.78376   -0.419471    0.171226   -0.611618  -0.171266 
H -3.11217   0.536704  -0.136681    0.595046   -0.161089  -0.106539 
H -5.32364  -0.19627    1.00707     0.440039   -0.442756  -0.16737  
H -7.11926  -1.84473    0.986366    0.479718   -0.111726  -0.26485  
H -4.74684  -4.50176   -1.36005     0.278763   -0.550524  -0.664218 
H -2.96482  -2.73792   -1.52228     0.684165   -0.199236  -0.3722   
H  1.11278  -1.37515    0.216446   -0.242724    0.341732  -0.17421  
H  2.89437   0.0847766  0.750355    0.100228    0.451593  -0.306853 
36
Energy=-232.415252051 Properties=species:S:1:pos:R:3:forces:R:3
C -6.33955   1.06209   -1.61256    0.740606  -0.0822529 -0.24158   
N -6.10625   0.243783  -0.460001   0.763453  -1.1419     0.511677  
C -7.12286  -0.249945   0.431486  -0.153289   1.33514    0.00204401
C -4.7821   -0.0431443 -0.0838445  0.899719  -1.19167   -1.17038   
C -4.02528   0.874953   0.645925   0.288727  -1.18322   -0.8513    
C -2.65932   0.771739   0.75143    0.539373  -0.487593   0.470911  
C -1.95808  -0.354394   0.245265  -1.66111    0.233093   0.532845  
C -0.536179 -0.503019   0.35169    1.16643    0.602711  -0.477133  
C  0.436086  0.444337   0.259961  -1.3992     0.361092   0.1368    
C  1.86385   0.257644   0.264028   1.50504   -1.32661    0.806178  
C  2.55871  -0.612399   1.17      -1.30054   -0.229567  -0.483814  
C  3.91157  -0.823596   1.08543    0.83165    0.215297  -0.255324  
C  4.62889  -0.105641   0.128687   0.672797   0.87392   -0.841782  
N  6.09072  -0.174145  -0.0224898 -0.207412  -0.93472    1.75052   
O  6.72581  -0.0934273  1.01612   -0.226676   0.177707  -0.0311938 
O  6.59663  -0.402604  -1.08659   -0.355325   0.287848  -0.828851  
C  4.02421   0.837158  -0.73132    0.0235801 -1.63553    1.55816   
C  2.6603    0.941086  -0.661078  -0.40339    0.301519   0.21092   
C -2.77874  -1.40625   -0.253789   0.401491   0.439405  -0.486107  
C -4.13778  -1.24788   -0.515058   0.459557   1.26381    0.512881  
H -5.82811   0.664378  -2.49927   -0.132718  -0.410483  -0.0163381 
H -5.88199   2.02608   -1.4834     0.280984   0.924432   0.310291  
H -7.36028   1.24848   -1.88811   -0.587071  -0.380707   0.337935  
H -6.77042  -0.624386   1.41166    0.040953   0.277601  -0.865673  
H -7.73193   0.621935   0.540434  -0.842155   0.879004   1.15385   
H -7.81216  -0.900776  -0.0314919 -0.425335  -1.68206   -0.598649  
H -4.53378   1.65035    1.11839   -0.647786   1.29411    0.481313  
H -2.17731   1.5178     1.38769    0.237263  -0.250605  -0.504574  
H -0.223376 -1.52283    0.313071   0.32212   -0.605417   0.186759  
H  0.155383  1.50242    0.126349  -0.0889556 -0.545722   0.0498068 
H  2.01212  -1.23952    1.88755    0.0219529  0.589935  -0.328526  
H  4.42877  -1.52642    1.74758   -0.240768   0.367009  -0.33035   
H  4.67075   1.42289   -1.32438    0.149401   0.418413  -0.791866  
H  2.1636    1.5873    -1.33856   -0.364992   0.593143  -0.495982  
H -2.31684  -2.33149   -0.613646   0.0234053  0.383994   0.238436  
H -4.60776  -2.02211   -1.1101    -0.331775   0.268857   0.348103  
36
Energy=-231.897685992 Properties=species:S:1:pos:R:3:forces:R:3
C  3.73866    2.41217   0.602371   -1.04853     0.323712  -0.0163729 
N  3.64476    1.02816   0.244444    0.619269   -0.0957632  0.799548  
C  4.81812    0.231223  0.0152401  -0.608099   -0.211931   0.676225  
C  2.37617    0.471182  0.00430598 -0.857359   -0.417453   1.37701   
C  1.73767    0.636637 -1.22581    -0.212501   -0.470645   1.35542   
C  0.395575   0.39157  -1.38811    -0.0781195  -0.999925  -0.0239516 
C -0.385777  -0.181657 -0.350317    1.26613     1.30882   -0.341304  
C -1.82894   -0.149202 -0.666757   -0.919669   -1.74221    2.27533   
C -2.87013    0.194148  0.138988    1.42631     0.961049   0.763776  
C -4.27422   -0.138012  0.0879579  -1.78647     0.0611132 -0.786976  
C -5.38813    0.728332  0.351106    1.57644     0.438698  -0.33374   
C -6.68699    0.309523  0.211296   -0.471685   -0.653038  -0.194023  
C -6.91308   -1.02438  -0.127736   -0.209739   -0.548521   0.405495  
N -8.27871   -1.56688  -0.209199    0.0836107  -0.232269  -1.31498   
O -8.84909   -1.48854  -1.28488     0.423089    0.456035   0.376982  
O -8.71772   -2.17948   0.724848    0.101204    0.011095   0.802062  
C -5.86645   -1.95508  -0.307993   -1.27952     1.9024     0.483214  
C -4.59106   -1.46008  -0.242198    0.152148    0.111899  -0.00549438
C  0.343752  -0.593687  0.801625   -1.18933     0.833363  -0.00782523
C  1.65963   -0.206128  1.04368    -0.170167    0.571295  -1.45018   
H  3.01708    2.67892   1.38605     0.0685515  -0.301964   0.278086  
H  3.43529    3.02926  -0.223764   -0.100595    0.61682   -0.882725  
H  4.69908    2.77738   0.913422    0.585803   -0.508943   0.135691  
H  5.63685    0.361342  0.748669   -0.548649    0.087723  -0.35362   
H  4.45678   -0.774922  0.00490153 -0.00490561 -1.07286    0.652002  
H  5.14542    0.320797 -0.983716    1.08982     0.750149  -1.35147   
H  2.3173     0.952599 -2.03032     0.735961    0.737642  -1.13717   
H  0.0142093  0.507492 -2.40541    -0.313813    0.207625   0.534005  
H -2.01917   -0.885055 -1.41621    -0.431187    0.0804889 -0.998173  
H -2.68758    0.819064  1.02913     0.34423    -0.0341618 -0.485911  
H -5.24078    1.79795   0.553889    0.242464   -0.59864    0.0722167 
H -7.53245    0.988755  0.365344    0.456359   -0.317459  -0.0772839 
H -6.1444    -2.96545  -0.429324    0.148932   -0.823202  -0.340217  
H -3.78065   -2.11364  -0.440653    0.575833   -0.554882  -0.0616459 
H -0.177654  -1.09284   1.62498    -0.0185902   0.154628  -0.418672  
H  2.03395   -0.371017  2.04722     0.352773   -0.0306995 -0.405328  
36
Energy=-232.370966738 Properties=species:S:1:pos:R:3:forces:R:3
C -5.28697    0.200771   3.61399   -0.526188    0.1521      1.67787  
N -4.16449   -0.655176   3.87053    0.0978784   0.288504   -0.988288 
C -3.91467   -1.3212     5.11815   -0.823294   -0.318103   -0.568303 
C -3.18483   -0.702165   2.86293   -0.0957157  -1.19772    -1.15729  
C -2.21823    0.298483   2.75047   -0.489202   -1.13881    -0.950477 
C -1.46263    0.456222   1.61389    1.03523    -0.468031   -0.56419  
C -1.52161   -0.478727   0.54688   -0.609056   -1.09779     0.875213 
C -0.861962  -0.449981  -0.740009   1.06829     1.90903    -0.0100453
C  0.1058     0.458402  -1.03914    0.440513    1.25375     0.975205 
C  0.845812   0.737059  -2.24779    0.343705    0.134142   -1.13341  
C  1.7569     1.81983   -2.48889   -0.428194   -0.596121    1.47739  
C  2.41248    1.96907   -3.68469    0.272444   -0.373321   -0.734395 
C  2.11655    1.07241   -4.71123   -3.5657e-05 -0.634273   -0.727827 
N  2.72508    1.14731   -6.04993   -0.956811    1.37496    -0.0177455
O  1.93165    1.35826   -6.95244   -0.0863678  -0.492444    0.189694 
O  3.91476    1.14126   -6.20824    0.588554   -0.303532    0.550339 
C  1.16074    0.0420015 -4.57404    1.14212     1.72566     0.61072  
C  0.603656  -0.112789  -3.3324    -0.0674542   0.00623706 -0.265074 
C -2.31174   -1.63701    0.797942  -0.671223    0.586793   -0.230129 
C -3.20252   -1.72976    1.86483    0.610775    1.18247     0.223125 
H -5.38598    0.960142   4.4011     0.221848    0.37885     0.0208612
H -6.17984   -0.385843   3.73234   -0.834148   -0.559578   -0.110785 
H -5.38072    0.703588   2.6701     0.750659   -0.113197   -0.481045 
H -4.79032   -1.38197    5.79247    0.506643    0.178085   -0.579549 
H -3.56295   -2.29264    4.84321   -0.273596   -1.33642    -0.0386106
H -3.05475   -0.941554   5.59719    0.826974    1.21094     1.1202   
H -2.08156    0.929582   3.5666     0.0610106   1.1236      1.01509  
H -0.703506   1.24085    1.65686   -0.373516   -0.116095   -0.457943 
H -1.2391    -1.03866   -1.54659   -0.199434   -0.667351    0.0869577
H  0.407988   1.20202   -0.28289   -0.27498    -0.602406    0.0925337
H  2.05872    2.49945   -1.68023   -0.497003   -0.322813   -0.261849 
H  3.1439     2.7683    -3.84638   -0.356948   -0.412511    0.101922 
H  0.912643  -0.49561   -5.4471    -0.244095   -0.74573    -0.421526 
H -0.0659851 -0.918464  -3.17191   -0.468233   -0.55405    -0.0387274
H -2.36632   -2.43083    0.0457459  0.185361    0.381528    0.198235 
H -3.91864   -2.54218    1.82575    0.123491    0.163658    0.521852 
36
Energy=-231.933487288 Properties=species:S:1:pos:R:3:forces:R:3
C -5.5589   -0.877904  -3.46058    0.60251   0.00553953 -0.911986 
N -4.61226  -1.87591   -3.05756    1.25818   0.073984    0.776471 
C -4.71061  -3.28794   -3.31849   -1.31528   0.493687    0.57046  
C -3.55459  -1.49281   -2.21389    1.4656    0.923954   -0.685359 
C -3.74914  -1.33476   -0.840786   1.17783   0.200963   -1.15337  
C -2.84669  -0.665534  -0.0500057  1.44144   0.0975661   0.64201  
C -1.59709  -0.223648  -0.559289  -0.608611  0.272869   -2.10418  
C -0.653166  0.800062  -0.0126199  0.119943 -2.24078     2.79533  
C  0.184645  0.306405   0.938996  -0.846613 -0.284753   -0.206048 
C  1.01172   1.03258    1.86685    0.503067  2.12461     0.650322 
C  0.684069  2.34511    2.34696   -0.843121 -0.885677   -0.487037 
C  1.47982   3.01421    3.24198    0.655058  0.0255042   0.36407  
C  2.67768   2.41457    3.6305     0.639737  0.203155    0.104583 
N  3.60899   3.10448    4.53855    0.440068 -1.26779     0.162148 
O  3.96431   2.4889     5.5302    -0.511247  0.0219315  -0.296676 
O  4.09451   4.15001    4.20452   -0.349918  0.797942   -0.399382 
C  3.10775   1.16828    3.12462   -1.30223   1.82133     0.522329 
C  2.23276   0.507675   2.30366   -0.291358 -0.152322   -0.27824  
C -1.30512  -0.63474   -1.89147   -0.466964  0.658479    0.0649402
C -2.26671  -1.16457   -2.74876   -0.724058 -0.0599722   1.22185  
H -5.51887  -0.740923  -4.54944   -0.150462 -0.229505   -0.258872 
H -5.27013   0.0873696 -3.08616    0.362524  0.304598    0.533315 
H -6.59006  -1.00827   -3.19176   -0.601529 -0.634985    0.387353 
H -4.19052  -3.94828   -2.59833   -0.223376  0.712801   -0.413287 
H -5.77029  -3.42473   -3.28174   -1.1526   -0.963463    0.569533 
H -4.52459  -3.551     -4.32311    1.18526  -0.320351   -1.35248  
H -4.6094   -1.74804   -0.425823  -1.3313   -0.31465     0.629599 
H -3.07802  -0.646069   1.01764    0.22379   0.560512   -0.294289 
H -0.764732  1.86073   -0.0561002 -0.235994  0.210091   -0.704731 
H  0.206888 -0.778422   1.13609    0.054768  0.472115   -0.456804 
H -0.282     2.81191    2.11089    0.494521 -0.395593   -0.178864 
H  1.20007   3.99444    3.64294    0.134837 -0.494339   -0.198531 
H  4.08634   0.865192   3.37624    0.579732 -0.656609    0.199841 
H  2.49038  -0.461114   1.95961    0.29174  -0.714006   -0.345471 
H -0.339021 -0.379648  -2.33926   -0.30647   0.00690149  0.36585  
H -2.00071  -1.21714   -3.79799   -0.369467 -0.373728    0.165599 
36
Energy=-232.676148423 Properties=species:S:1:pos:R:3:forces:R:3
C -3.47231    0.779128  4.86188  -1.29859  -0.277115  -0.221479  
N -3.681      1.7913    3.86826   0.633199  0.212048  -1.2474    
C -4.54303    2.94021   3.95057  -0.578828 -1.37686    0.806407  
C -3.04686    1.60737   2.62679   1.95176   0.35086   -0.159911  
C -3.60924    0.790784  1.64436   1.34378   0.58987    0.25465   
C -2.88209    0.338241  0.570074  0.225142  0.328572  -0.717586  
C -1.55998    0.793384  0.323118 -1.35301   0.663101   0.748895  
C -0.781402   0.353131 -0.797211  0.636807 -0.943503  -0.188479  
C -0.708955  -0.88156  -1.36421  -0.67253  -0.0702932  0.741326  
C  0.18892   -1.32604  -2.39744   1.09545   1.08444   -1.07711   
C  0.993214  -0.429248 -3.17813  -0.21238   0.22979    1.0573    
C  1.88412   -0.879678 -4.11908   0.273433 -0.429978  -0.434918  
C  1.94383   -2.25185  -4.36186  -0.1742   -1.46029   -0.609648  
N  2.78635   -2.85869  -5.40379   0.376845  1.99215    0.0403342 
O  3.08917   -2.1295   -6.33393  -0.250146  0.0480603  0.0276134 
O  3.221     -3.96943  -5.27047  -0.328481 -0.793999   0.428472  
C  1.11401   -3.18216  -3.69851   0.771185  2.04039   -0.286807  
C  0.308288  -2.68472  -2.70889  -0.382088  0.0404022  0.167362  
C -1.10473    1.83188   1.18523   0.30706  -0.685373   0.0786386 
C -1.75966    2.17906   2.36457  -0.761412 -1.08933   -0.614945  
H -3.5803    -0.236123  4.45741   0.223089  0.0978641 -0.379275  
H -4.27733    0.842052  5.57133  -0.519286  0.22212    0.5719    
H -2.5646     0.800933  5.4347    0.850775  0.423146   0.00765299
H -5.19189    3.10086   3.06834   0.493625 -0.203872   0.385161  
H -5.11656    2.70798   4.82243  -1.33969  -0.0863254  0.488883  
H -4.06485    3.82355   4.27325   1.06749   1.40187   -0.362726  
H -4.61216    0.533293  1.74864  -1.37259  -0.625841   0.23611   
H -3.43833   -0.253463 -0.16085   0.59043  -0.0748144  0.155228  
H -0.0350718  1.06106  -1.08213   0.357076  0.445339  -0.335894  
H -1.34784   -1.69523  -0.982166  0.145662  0.559386  -0.119604  
H  1.01574    0.647802 -2.96278  -0.333889 -0.585896  -0.084935  
H  2.53092   -0.193796 -4.67685  -0.309745 -0.380386   0.24757   
H  1.14105   -4.17711  -4.04804  -0.023416 -0.874685   0.159015  
H -0.277811  -3.36144  -2.14158  -0.535738 -0.566955   0.370624  
H -0.115707   2.27441   1.02738  -0.35071  -0.240925  -0.153457  
H -1.20755    2.80406   3.05663  -0.546087  0.0370248  0.0210213 
36
Energy=-232.158481891 Properties=species:S:1:pos:R:3:forces:R:3
C  3.09502  -3.50251   -0.752816   1.52181    -0.0176054  -0.590046  
N  3.25938  -2.11088   -0.445823  -0.666673    0.941724    0.246169  
C  4.48624  -1.42806   -0.136784   0.0950888  -1.89854     0.208256  
C  2.08384  -1.36764   -0.238722  -1.01878     0.620428   -1.26976   
C  1.39808  -1.42736    0.975531  -0.193251    0.749357   -1.38478   
C  0.104742 -0.981863   1.10376   -0.599393    0.878529    0.014882  
C -0.555864 -0.303907   0.045418  -0.218916   -1.67203    -0.842051  
C -2.07156  -0.241533  -0.0469302  1.8442      2.7621      1.05207   
C -2.55924   1.00653   -0.282969   0.332844    0.0724981  -0.148859  
C -3.88391   1.50103   -0.0147573 -1.72848    -0.998206    0.174047  
C -4.96586   0.65611    0.404873   1.08212    -0.258499    0.291478  
C -6.2074    1.15606    0.705886  -0.370198    0.447968   -0.0305782 
C -6.42676   2.52122    0.522684  -0.649092    0.534041   -0.141613  
N -7.74937   3.11763    0.774746   0.949574    1.02165    -0.409213  
O -7.75439   4.2276     1.28122    0.286736   -0.362188    0.13678   
O -8.73583   2.58697    0.343788  -0.379566   -0.967433   -0.0198181 
C -5.4358    3.39416    0.0225848 -0.91754    -1.85638     0.849905  
C -4.19212   2.85605   -0.176581   0.287463   -0.147367   -0.231886  
C  0.255147 -0.0136653 -1.08903   -0.622121   -0.520278   -0.00400287
C  1.50302  -0.596564  -1.29729   -0.285963   -0.330475    1.41791   
H  4.07898  -3.98639   -0.813273  -0.00897991  0.147447    0.335519  
H  2.7185   -3.59754   -1.75508   -0.561845    0.00749779 -0.802416  
H  2.47061  -4.12201   -0.13728   -0.395207    0.141181    0.868994  
H  4.67807  -1.31842    0.947811  -0.0264533   0.101375   -0.344268  
H  5.21677  -2.054     -0.603183   1.10211    -0.701056    0.253117  
H  4.64069  -0.532308  -0.672354  -0.574285    1.48111    -0.260684  
H  1.90377  -1.82204    1.795      0.566771   -0.795165    1.15744   
H -0.31428  -1.03268    2.11153   -0.359823   -0.182692   -0.531528  
H -2.71068  -0.920621   0.472415   0.234544   -0.644682   -0.0468343 
H -1.88512   1.79244   -0.662589  -0.220754   -0.543663    0.196071  
H -4.80442  -0.408799   0.621265   0.0790861   0.547134   -0.383109  
H -7.01508   0.51364    1.0731     0.38939     0.335819   -0.187114  
H -5.74033   4.37795   -0.205975   0.16682     0.87461    -0.0164296 
H -3.4047    3.49482   -0.485174   0.564209    0.527466   -0.355326  
H -0.164927  0.553231  -1.92634   -0.0510387  -0.245947    0.39166   
H  1.92213  -0.496194  -2.29161    0.345577   -0.0497225   0.406025  
36
Energy=-233.676033145 Properties=species:S:1:pos:R:3:forces:R:3
C  2.0967     4.50637  -1.15705  -0.477668  -0.504466    0.138212 
N  0.725732   4.52404  -0.687953  0.529934  -0.386143    0.0480854
C -0.0197189  5.73904  -0.60569  -0.405104   0.389267   -0.356214 
C  0.094441   3.30992  -0.521827 -0.421981  -0.318228    0.14458  
C  0.610008   2.26209   0.273421  0.495096   0.979834   -0.177224 
C -0.0155615  1.06086   0.372825  0.0019605 -0.335238    0.586562 
C -1.23858    0.803023 -0.232088  0.0883539  0.380589   -0.140526 
C -1.89058   -0.466228 -0.162801 -0.210621  -0.249084   -0.0994307
C -1.48589   -1.54584   0.535932 -0.677834  -0.282582    0.137966 
C -2.1317    -2.84042   0.620459  0.403754  -0.00296945  0.399462 
C -3.17863   -3.20165  -0.218172 -0.534319  -1.06256     0.265295 
C -3.74819   -4.46614  -0.112106  0.374786   0.560334    0.227312 
C -3.27624   -5.38757   0.822497 -0.227589   0.693912   -0.232323 
N -3.97085   -6.61438   0.968994  0.578712  -0.519672    0.583718 
O -4.80133   -6.92322   0.155775 -0.722258   0.0836151  -0.883766 
O -3.69286   -7.3263    1.91667   0.293066   0.09389     0.343077 
C -2.23629   -5.03079   1.67816   0.430227  -0.433953    0.516885 
C -1.67347   -3.7816    1.5967   -0.354859   0.649569   -0.876314 
C -1.78701    1.86749  -0.95863  -0.379903  -0.454001   -0.441774 
C -1.15101    3.07079  -1.11987  -0.0469248  0.257522   -0.323098 
H  2.08975    4.60748  -2.2451    0.230506   0.14072    -0.127798 
H  2.48246    3.51565  -0.905486  0.218534   0.200007   -0.131966 
H  2.73429    5.2637   -0.715622 -0.110198   0.211058    0.147456 
H  0.11787    6.47082  -1.43555  -0.0566674 -0.767426    0.173129 
H -1.07755    5.48637  -0.480724  0.15837    0.211168   -0.249705 
H  0.265741   6.25456   0.295436  0.278242   0.461925    0.58235  
H  1.50378    2.41243   0.863974  0.132194   0.119058   -0.223492 
H  0.410838   0.316395  1.01773   0.206121  -0.188887    0.0735076
H -2.78677   -0.508955 -0.76052  -0.172288  -0.194155   -0.0876195
H -0.667468  -1.46944   1.20753   0.720423   0.204697    0.273067 
H -3.6312    -2.51491  -0.901739  0.121802   0.235713   -0.259373 
H -4.58915   -4.72159  -0.71574  -0.325817  -0.200679   -0.295341 
H -1.88106   -5.78687   2.39045  -0.181989   0.46739    -0.232648 
H -0.892988  -3.4371    2.25723   0.0469815 -0.297995    0.0705045
H -2.71271    1.67088  -1.48548  -0.0764578  0.187562    0.0227265
H -1.57279    3.82487  -1.79423   0.0734165 -0.329797    0.404716 
36
Energy=-233.30571548 Properties=species:S:1:pos:R:3:forces:R:3
C -6.01466    2.30012    2.02207    0.166879    1.38771     0.781991  
N -4.69981    2.29126    2.63444   -0.840646   -0.214168   -1.14753   
C -4.45824    2.75197    3.96437   -0.00458215 -0.395046    0.725046  
C -3.73112    1.60381    1.93497    0.938899   -0.238391   -0.0369162 
C -3.39597    1.87563    0.589619  -0.908825    0.545837    0.791749  
C -2.47069    1.14328   -0.08245    0.915051    0.017563   -0.581144  
C -1.73536    0.132225   0.521894  -0.341382    0.00872212  1.13817   
C -0.742254  -0.711     -0.0767296  0.377752    0.113852   -1.07129   
C  0.0707785 -0.309046  -1.07421    0.47849    -0.486653    0.440441  
C  1.06595   -1.09647   -1.77492   -0.0626562   0.195093   -0.655673  
C  1.54487   -2.30677   -1.28949    0.71395    -0.375668   -0.662022  
C  2.45918   -3.04141   -2.03711   -0.281878    0.493948   -0.0169864 
C  2.89929   -2.58462   -3.27925   -0.333275    0.165757    0.797283  
N  3.91703   -3.31413   -3.94337    0.537957    0.372147   -0.770704  
O  3.89475   -4.51637   -3.92094   -0.340865   -0.961242    0.436391  
O  4.78459   -2.69093   -4.52747   -0.137283    0.486982   -0.00105636
C  2.43642   -1.36532   -3.76914    0.24733     0.287157   -0.671726  
C  1.54562   -0.620881  -3.03689   -0.344555   -0.431933    1.07486   
C -2.01381   -0.0869725  1.87694   -0.0953448  -0.711677   -0.0228543 
C -2.98029    0.600434   2.56384   -0.262017   -0.0594716   0.323792  
H -5.99436    3.00871    1.19042   -0.322716   -0.0854893  -0.190749  
H -6.66064    2.70541    2.80442   -0.347235   -0.0703095  -0.299949  
H -6.40673    1.34567    1.69006    0.290124   -0.284087    0.0314572 
H -5.30751    3.23011    4.50587    0.334651   -0.693783   -0.761156  
H -4.05873    1.9074     4.53494   -0.290926    0.169854    0.548302  
H -3.67088    3.48595    3.93934    0.457529    0.553146   -0.0443149 
H -3.8439     2.71379    0.0728744 -0.265278   -0.127324    0.0877518 
H -2.23855    1.41973   -1.09321   -0.0209993  -0.0393836  -0.374879  
H -0.725852  -1.735      0.260052   0.0661376  -0.104368    0.0706873 
H  0.131951   0.719378  -1.32973   -0.449801    0.759922   -0.27389   
H  1.30208   -2.67179   -0.31404   -0.286052   -0.00859222  0.234578  
H  2.87021   -3.94061   -1.63794    0.156637   -0.455385    0.101688  
H  2.79298   -1.04521   -4.75686   -0.149819   -0.00486364  0.531452  
H  1.18292    0.346603  -3.34759    0.0778615  -0.090249   -0.283499  
H -1.49278   -0.908067   2.35388    0.0197201   0.105917    0.181536  
H -3.23448    0.306829   3.58876    0.307169    0.174476   -0.430831  
36
Energy=-232.832030695 Properties=species:S:1:pos:R:3:forces:R:3
C  1.30354   1.90969   -4.92233   0.468366   0.092469    0.646358 
N  1.65644   0.899428  -3.94483  -0.950627  -0.166905   -0.983694 
C  2.96308   0.324377  -3.89313   0.591458   0.29009     0.360174 
C  0.720864  0.626828  -2.96985  -0.313093  -0.584436    0.526994 
C -0.619551  0.276938  -3.2474    1.04563    0.189024   -0.721574 
C -1.52619   0.0645995 -2.25893  -1.13569   -0.384967    0.890998 
C -1.18595   0.0984091 -0.913093  1.51657    1.11886     1.86124  
C -1.95688   0.223189   0.355569 -1.30212   -1.47757    -1.16549  
C -1.7604   -0.435229   1.5155    0.330635   1.15221    -0.664492 
C -2.66928  -0.581483   2.63778  -0.935349  -0.59706     0.237357 
C -3.22087   0.478074   3.34695  -0.484763  -0.446705    0.526654 
C -4.14612   0.231163   4.35568   0.423456  -0.318919   -0.275063 
C -4.53935  -1.0712     4.66305   0.635278   0.626887   -0.283365 
N -5.39112  -1.27237    5.77797  -0.41629   -0.962504    0.0675009
O -5.88414  -0.320551   6.32329  -0.170997   1.01051     0.22297  
O -5.60594  -2.41386    6.14273   0.22092   -0.293841   -0.195765 
C -3.98184  -2.14209    3.96784  -0.246939  -0.741711    0.101235 
C -3.05612  -1.91645    2.9799    0.377039   1.17472    -0.230477 
C  0.160387  0.370657  -0.639283  0.364374   0.116138    0.0864184
C  1.08329   0.642335  -1.61545   0.61762    0.17124    -0.150715 
H  2.2217    2.43927   -5.18818  -0.118851   0.0141463  -0.174399 
H  0.639875  2.60795   -4.40697  -0.0537297  0.113715   -0.281451 
H  0.813512  1.54008   -5.81575  -0.03564   -0.230334   -0.232264 
H  3.44508   0.0153165 -4.84982  -0.723195   0.602157    0.380697 
H  3.59752   1.03046   -3.34778   0.663072   0.0131974  -0.276544 
H  2.92005  -0.561308  -3.2824   -0.0966488 -0.486376    0.228853 
H -0.945209  0.124891  -4.2677    0.131833   0.248606   -0.0303856
H -2.52109  -0.2287    -2.53477  -0.413762   0.0512636  -0.0693532
H -2.91549   0.664722   0.135608 -0.511949   0.00701988  0.349644 
H -0.789117 -0.773457   1.77798   0.754605  -0.848937   -0.302612 
H -2.90441   1.49008    3.20774   0.10797    0.249544   -0.361453 
H -4.52464   1.04011    4.93807  -0.250795   0.328797    0.246456 
H -4.3265   -3.15175    4.22667   0.300964   0.441518   -0.126684 
H -2.56336  -2.70687    2.43534  -0.21706   -0.152481    0.0705151
H  0.436448  0.457814   0.404425  0.221882  -0.00951578 -0.154415 
H  2.09381   0.962663  -1.33704  -0.394165  -0.309855   -0.123868 
36
Energy=-233.075480156 Properties=species:S:1:pos:R:3:forces:R:3
C -5.10675   3.8449    -1.30203    0.0782465 -0.710637  -0.0699358 
N -5.30379   2.73144   -0.395646   0.763239   1.32699    0.0512302 
C -6.59433   2.42646    0.134937  -0.592177  -0.484429  -0.243974  
C -4.23481   1.88357   -0.199144   0.262838  -0.56321    0.447902  
C -2.95315   2.32052    0.204093  -1.00086    0.753081  -0.166143  
C -1.91038   1.46106    0.338715   0.358068   0.0922896  0.321491  
C -2.04552   0.0897028  0.16757   -0.178742   0.951471  -0.427384  
C -0.888133 -0.752682   0.221683   0.444225  -1.03109    0.0764904 
C  0.419907 -0.465297   0.0667522 -0.981668   0.0167297  0.274582  
C  1.5676   -1.35021    0.122948   0.589205  -0.506431   0.923975  
C  1.69767  -2.46537   -0.695196   0.572416  -0.291655   0.527646  
C  2.81005  -3.2911    -0.571252   0.0846553  0.332306   0.469351  
C  3.80896  -3.01106    0.360954  -1.34867    0.405171  -0.175159  
N  4.85925  -3.94599    0.539722   1.5464    -0.388998  -0.535661  
O  4.72078  -4.85412    1.31595   -0.608667  -0.254937   0.581222  
O  5.87062  -3.80635   -0.123484  -0.225375   0.373919  -0.12968   
C  3.68169  -1.90336    1.19628    0.716456   0.0269817  0.326035  
C  2.58274  -1.08705    1.09715   -0.933893  -0.0765132 -1.12209   
C -3.33409  -0.352119  -0.158169   0.571448  -0.77912   -0.155677  
C -4.39072   0.498691  -0.353373  -0.404209   0.0886264 -0.185596  
H -5.85999   3.77019   -2.09018   -0.0358264  0.231057  -0.0780586 
H -4.12201   3.69628   -1.75127   -0.114882   0.254006  -0.0601537 
H -5.14696   4.82394   -0.838558  -0.118335   0.191697   0.228838  
H -7.33057   3.25811    0.231912   0.914507  -0.346033  -0.512892  
H -7.00438   1.61207   -0.470939  -0.705902   0.117834  -0.0661786 
H -6.47206   2.02093    1.12482    0.0908497 -0.151956   0.597823  
H -2.78455   3.3577     0.461058  -0.175693   0.0967074 -0.253711  
H -0.969737  1.85077    0.678208   0.282291   0.115304   0.00274902
H -1.2023   -1.76113    0.437545   0.385553  -0.577995  -0.178111  
H  0.735032  0.543012  -0.0366845 -0.0369762  0.92114   -0.166219  
H  0.931502 -2.7723    -1.37524   -0.278186   0.205496  -0.258253  
H  2.88045  -4.17814   -1.15866    0.0722776 -0.355187  -0.330023  
H  4.4946   -1.70585    1.90716   -0.528293  -0.0207334 -0.197119  
H  2.41223  -0.238917   1.74192    0.271781  -0.0318428  0.069164  
H -3.45058  -1.4114    -0.351787  -0.171952  -0.0319441  0.0631308 
H -5.34626   0.106814  -0.720338   0.435844   0.10191    0.350391  
36
Energy=-232.658263917 Properties=species:S:1:pos:R:3:forces:R:3
C -3.1836    -5.37702   -0.418494    0.895684  -1.05115   -1.22126  
N -2.4222    -4.56468   -1.34811     0.62186    1.2478     1.19277  
C -2.30819   -4.80128   -2.75283    -0.743358  -0.466678  -0.510587 
C -1.94652   -3.37537   -0.838722    0.543694   0.733428   0.173988 
C -1.13265   -3.28698    0.312791   -0.391849  -0.851541  -0.648058 
C -0.724527  -2.09279    0.814309    0.702829   0.999449   0.686593 
C -1.00947   -0.884487   0.192239   -2.13723    1.89706   -1.16264  
C -1.02852    0.528946   0.680459    2.05998   -1.22532    0.861647 
C -0.915393   1.69157    0.00735853 -0.265784   0.0482279 -0.627902 
C -0.533045   3.03615    0.411267   -0.56995   -0.540544   2.40044  
C  0.100911   3.98968   -0.375323    0.047007   0.380485   0.414817 
C  0.439866   5.22411    0.168607   -0.267639  -0.601206   0.186682 
C  0.14338    5.52639    1.49751     0.229022  -0.51082   -0.625527 
N  0.61673    6.75114    2.03131    -0.220125   0.104776   0.951609 
O  0.840327   7.67166    1.29034     0.175605   0.505758  -0.997465 
O  0.77355    6.83345    3.23582    -0.116128  -0.374613   0.255159 
C -0.479324   4.5723     2.29932    -0.272873   0.113112   0.817659 
C -0.806704   3.34378    1.78215     0.390932   0.23745   -0.858387 
C -1.75246   -0.977387  -0.991424   -0.31342   -0.0560309 -0.424076 
C -2.22283   -2.16448   -1.48942    -0.26698   -0.135075  -0.426208 
H -2.50333   -5.73257    0.359288   -0.215703  -0.0496839  0.150641 
H -3.49492   -6.23309   -1.0217     -0.231034  -0.186601   0.349674 
H -4.05618   -4.91658    0.0304181  -0.0227761  0.420304  -0.111774 
H -1.82951   -4.01909   -3.38698    -0.0609005 -0.512512   1.10423  
H -1.82995   -5.77391   -2.9069      0.336448   0.107617  -0.134801 
H -3.31389   -4.90868   -3.12202    -0.709914  -0.100286  -0.715296 
H -0.775367  -4.1841     0.800342   -0.247094  -0.0471691 -0.0150867
H -0.0819594 -2.09426    1.67399     0.100978   0.0389064  0.419861 
H -0.798641   0.484332   1.7328      0.221541   0.5106     0.459806 
H -1.24552    1.75849   -0.999234    0.239085  -0.551193  -1.17074  
H  0.419728   3.78986   -1.37638    -0.12775   -0.227422  -0.366952 
H  0.97813    5.93287   -0.418585    0.171248   0.362364  -0.248478 
H -0.7107     4.85098    3.33566     0.164132  -0.238404  -0.444073 
H -1.25443    2.55375    2.36481    -0.0708564  0.301588   0.152644 
H -2.03454   -0.0440652 -1.4631     -0.0597376 -0.271638  -0.151647 
H -2.89625   -2.16488   -2.35416     0.411051  -0.0110375  0.282729 
36
Energy=-232.916694288 Properties=species:S:1:pos:R:3:forces:R:3
C -2.41058  -3.22523   4.37649  -0.275322   0.688198  -0.349818 
N -1.91688  -1.86752   4.49131  -0.129644   0.621974  -0.545654 
C -1.43969  -1.30661   5.71595   0.420338  -0.426273   0.72086  
C -1.73052  -1.15741   3.32459  -0.087528   0.511669  -0.687543 
C -2.74471  -0.952811  2.36245  -0.0908449 -0.523521   1.23105  
C -2.50977  -0.290324  1.20052  -0.287165   0.305643  -0.279923 
C -1.28599   0.298108  0.910204 -0.337439  -2.02794    0.163481 
C -1.06283   0.763919 -0.443706  0.891931   1.21661   -0.658364 
C -1.10046   0.228653 -1.68049  -0.328477   0.261014   1.40265  
C -0.800775  0.851636 -2.95519  -0.669379   0.643454  -0.619857 
C  0.380698  1.54328  -3.19099  -0.236437   0.481734  -0.753704 
C  0.600295  2.14041  -4.42783  -0.475125  -0.176518   0.264997 
C -0.348556  2.04781  -5.44585   0.126615  -0.075547   0.851506 
N -0.135613  2.76403  -6.65042   0.616709   0.604444  -0.130559 
O -0.759468  2.4799   -7.63859  -0.761015  -0.564756  -0.494084 
O  0.679459  3.66824  -6.63395   0.216368   0.0239756  0.303129 
C -1.54305   1.3688   -5.21549  -0.440118  -0.267511  -0.632901 
C -1.7818    0.786963 -3.9955    0.972444  -0.135806   0.865837 
C -0.302525  0.160438  1.89792   0.447057   0.460585  -0.966712 
C -0.496414 -0.54918   3.05433   0.0635181 -0.250847   0.369393 
H -1.72872  -3.7999    3.74486   0.0276496 -0.199928   0.0867327
H -3.36796  -3.13581   3.8578   -0.12618   -0.455903   0.0505342
H -2.55984  -3.73223   5.32285   0.118198   0.238138   0.140397 
H -0.872502 -0.347609  5.67452  -0.840201  -0.675475  -0.453971 
H -2.27523  -1.23474   6.41963  -0.0518908  0.381479   0.0495299
H -0.765237 -2.03277   6.13674   0.664547  -0.345741   0.625056 
H -3.75592  -1.28576   2.55424   0.107034  -0.245535   0.0857288
H -3.32994  -0.141097  0.524511 -0.175179  -0.077108  -0.319377 
H -0.795521  1.79926  -0.306285  0.510781   0.6116    -0.797834 
H -1.46834  -0.75671  -1.82338  -0.276456  -0.910178   0.22814  
H  1.11096   1.7112   -2.42796   0.15947   -0.24847    0.332249 
H  1.48078   2.71992  -4.58838   0.413966   0.190943  -0.157491 
H -2.25955   1.30354  -6.04468   0.222475   0.0840464  0.489587 
H -2.70263   0.282202 -3.74773  -0.0566995  0.0112435 -0.269308 
H  0.676678  0.562587  1.66864   0.0625     0.0241104  0.141312 
H  0.344156 -0.721426  3.73628  -0.396501   0.2462    -0.285068 
36
Energy=-232.650676865 Properties=species:S:1:pos:R:3:forces:R:3
C -4.1258    2.08514      4.27197   -1.34269    -0.822432   0.446553  
N -4.732     1.41255      3.13895    1.06982     0.0310263  0.0617858 
C -6.10497   1.56037      2.77579   -0.280903    0.441934  -0.216009  
C -3.85233   0.810215     2.26512    0.423819   -0.491358  -0.82249   
C -2.90117  -0.15868      2.6559    -1.13693     0.502992   0.63767   
C -2.0166   -0.693354     1.7751     0.308067   -0.827547  -0.36913   
C -2.03348  -0.387764     0.420658   0.657878    2.57192    0.454644  
C -0.844372 -0.657076    -0.410841  -0.305483   -1.21761   -1.01101   
C  0.188282 -0.000299028 -0.976377  -0.143986    0.653926   0.813967  
C  1.24082  -0.410062    -1.89485   -1.07201    -2.40896   -0.183145  
C  2.29582   0.359133    -2.36938    0.0608402  -0.376082  -0.330074  
C  3.21362  -0.1935      -3.2564    -0.669329   -0.172406   0.107684  
C  3.09709  -1.51938     -3.67318   -0.475202    0.874206   0.276646  
N  3.98271  -1.99525     -4.67232    0.565901   -1.10106    0.0736369 
O  4.37727  -1.2387      -5.51988    0.0495901   0.961174  -0.380177  
O  4.33031  -3.16123     -4.62902   -0.343828   -0.230487   0.274242  
C  2.03483  -2.29551     -3.21471    0.0731312  -0.918417  -0.0704409 
C  1.11191  -1.76069     -2.35096    0.568678    0.882925   0.0111578 
C -3.02583   0.515716     0.0198008  0.742181    0.0872689 -0.682223  
C -3.89513   1.1111       0.896312  -0.417853    0.221772   0.194042  
H -3.45628   1.38244      4.77405    0.0458498   0.231853  -0.0016673 
H -4.97273   2.28589      4.93231    0.248003    0.235965   0.32767   
H -3.60504   3.01239      4.06237    0.0897043   0.157636  -0.358926  
H -6.47201   2.60078      2.61473    0.4582     -0.400391  -0.14824   
H -6.3051    0.936685     1.89862    0.081297    0.348757   0.0367897 
H -6.70841   1.15177      3.56837   -0.433075   -0.185223   0.596984  
H -2.88703  -0.533247     3.67064    0.00641841  0.260209   0.0709106 
H -1.33956  -1.4478       2.12777    0.402918   -0.0881203  0.129917  
H -1.03393  -1.6893      -0.657495   0.679411   -0.695409  -0.591924  
H  0.438755  0.978725    -0.651625  -0.500411    1.12732    0.440605  
H  2.39531   1.39998     -2.14479   -0.0371599   0.292384   0.36404   
H  3.98862   0.414148    -3.66504    0.391404    0.224487  -0.136483  
H  1.98397  -3.33893     -3.55216   -0.102955    0.497026   0.116093  
H  0.249216 -2.3012      -1.99358    0.273274   -0.219556  -0.211527  
H -3.02181   0.811836    -1.02204   -0.124277    0.0508019 -0.00683962
H -4.57295   1.89685      0.543563   0.189704   -0.500527   0.0852618 
36
Energy=-232.4387509 Properties=species:S:1:pos:R:3:forces:R:3
C -5.02913  -0.983415  -4.22983   0.333815    0.486763  -1.20159  
N -3.59115  -0.797453  -4.24514  -0.927445   -1.08615    0.92236  
C -2.85961  -0.491208  -5.4327    0.136642    0.632471  -0.393331 
C -2.98525  -0.750749  -3.00784   0.763576    0.0580628  0.380839 
C -3.13489  -1.75441   -2.02476  -0.290436    0.103512  -1.21149  
C -2.56269  -1.64931   -0.797681  0.589374   -0.174822   1.30264  
C -1.73068  -0.593625  -0.449168  0.470507    2.78292   -0.124428 
C -1.26557  -0.0356905  0.855428  0.529785   -2.42867    0.269385 
C -0.102747  0.575182   1.15916  -1.23284     0.423274  -0.649121 
C  0.512673  0.844048   2.44871  -0.0660722  -1.30843    1.35457  
C  0.496769  2.05158    3.13535   0.512052   -0.332153   0.330132 
C  1.07183   2.13915    4.39876   0.362011   -0.469055  -0.345388 
C  1.66013   1.02458    4.99616  -0.456882    0.369748  -1.12234  
N  2.32897   1.18862    6.2351    0.917984    0.441242   0.742253 
O  1.95264   0.585384   7.20509  -0.566502   -0.693048   0.303403 
O  3.28397   1.94296    6.26889  -0.199467    0.151422  -0.480018 
C  1.69433  -0.187744   4.31056   0.266852   -0.527392   0.648215 
C  1.14484  -0.287108   3.05674  -0.669158    1.07817   -0.446049 
C -1.52118   0.363405  -1.45013  -0.023598    0.315694  -0.310016 
C -2.12952   0.309598  -2.67711  -0.0264102   0.242974  -0.417843 
H -5.30238  -1.41215   -5.19713  -0.267458   -0.0980673  0.134812 
H -5.44737   0.0240544 -4.16893  -0.583697    0.0379908  0.0689145
H -5.431    -1.58923   -3.42583   0.369044   -0.0523256  0.0581678
H -3.43584  -0.40656   -6.38343  -0.00280491  0.0982145  1.07665  
H -2.28977   0.423456  -5.23999  -0.131753    0.158442  -0.543663 
H -2.12669  -1.26261   -5.59714   0.458586   -0.581061  -0.183343 
H -3.67964  -2.66193   -2.24799  -0.166323    0.162167  -0.0869033
H -2.68851  -2.46021   -0.10591  -0.17313    -0.205768   0.337007 
H -1.8572   -0.496484   1.62996   0.102696    0.0605728  0.691536 
H  0.422192  1.12108    0.415434  0.499274    0.0187042 -1.02546  
H  0.127641  2.95596    2.69999  -0.383952    0.118543  -0.233134 
H  1.11089   3.07946    4.89991  -0.0558549   0.396738   0.263821 
H  2.15199  -1.04685    4.81818  -0.155879    0.340992  -0.391809 
H  1.17568  -1.1881     2.46397   0.0347727  -0.106805   0.247241 
H -0.92138   1.22445   -1.18186  -0.0727589  -0.0163067 -0.284571 
H -2.02035   1.14562   -3.37741   0.105449   -0.398561   0.318545 
36
Energy=-232.548503368 Properties=species:S:1:pos:R:3:forces:R:3
C -6.77888  -0.279366   -1.56937   -1.0745    1.42534    0.24499  
N -6.02732   0.685059   -0.789068   1.3698   -0.490595  -1.00804  
C -6.60142   1.73722    -0.010449  -0.847047 -0.287489   0.401764 
C -4.67495   0.434321   -0.697219   1.09954   0.271279   0.23719  
C -3.83261   0.264141   -1.81868   -1.32601   0.337419   0.230234 
C -2.51369  -0.0318898  -1.68835    1.62527  -0.17536    0.0111985
C -1.88413  -0.110833   -0.453202  -0.95492  -0.0482613  2.08542  
C -0.57362  -0.57885     0.0325046  1.60888   0.720034  -1.76908  
C  0.422889  0.236144    0.432898  -1.02595  -0.393365  -0.389229 
C  1.84943   0.00707613  0.584697   0.634123 -1.79743    1.18881  
C  2.81624   0.424358   -0.321393   0.384783 -0.358632   0.354631 
C  4.15259   0.103675   -0.107192  -0.509037 -0.125441   0.323832 
C  4.54227  -0.627047    1.01506   -0.670055  0.226155  -0.643908 
N  5.89786  -1.02735     1.12071    0.336175 -0.527731   0.867819 
O  6.73056  -0.475346    0.45115    0.332539  0.625692  -0.75161  
O  6.17769  -1.91879     1.90124   -0.356314 -0.135521   0.18153  
C  3.57932  -1.06281     1.92269    0.30415  -0.331543   0.738028 
C  2.25457  -0.767828    1.71793   -0.13724   0.6972    -0.977817 
C -2.70321   0.132819    0.656517  -0.121709 -0.125348   0.2422   
C -4.04759   0.379581    0.555542  -0.571931  0.0310807  0.210683 
H -7.05586   0.206785   -2.50802   -0.209142 -0.317883  -0.351972 
H -7.68751  -0.44468    -0.985689  -0.235145 -0.37322   -0.244817 
H -6.30087  -1.23156    -1.76876    0.38896   0.257515   0.262014 
H -6.16257   2.76051    -0.0686005 -0.065877 -0.858883  -0.620611 
H -7.67416   1.76067    -0.227612   0.17076   0.324335  -0.130468 
H -6.51867   1.43655     1.0201    -0.111344  0.150158   0.936794 
H -4.21682   0.412432   -2.81897   -0.203585 -0.17964    0.0972494
H -1.92068  -0.118208   -2.57877    0.21919  -0.199685  -0.297777 
H -0.367461 -1.60518    -0.225213   0.318608 -0.21546   -0.134197 
H  0.202548  1.21125     0.789692  -0.575175  1.03491   -0.28784  
H  2.57101   0.921871   -1.23574   -0.305877  0.283231  -0.1427   
H  4.88591   0.373854   -0.832522   0.363388  0.157428  -0.260716 
H  3.9247   -1.62227     2.80183   -0.258896  0.159886  -0.443833 
H  1.46237  -1.11062     2.36526    0.212613 -0.0468263  0.162055 
H -2.2463    0.0209451   1.63215   -0.160724  0.15463    0.0636764
H -4.65959   0.447089    1.46228    0.351703  0.132013  -0.385505 
36
Energy=-232.585089274 Properties=species:S:1:pos:R:3:forces:R:3
C  0.491843   -2.90341  -4.50843   0.765648  -0.910075   0.458701  
N  0.00745148 -3.47576  -3.26762  -0.764129   0.713232  -0.189199  
C  0.258242   -4.82229  -2.86405   0.324786  -0.258622   0.0497882 
C -0.556581   -2.59025  -2.37435  -0.463705   0.363513   0.684945  
C -1.60626    -1.70498  -2.70699   0.480188  -1.07033   -0.619512  
C -2.10263    -0.810974 -1.81338  -0.853177   0.395412   0.52754   
C -1.67214    -0.755401 -0.494376  2.77401    0.788657  -0.00790443
C -1.8603      0.455424  0.345278 -1.29472   -0.483291   0.8694    
C -1.12833     1.32889   1.06559  -0.167014  -0.897726  -1.83317   
C -1.55334     2.38914   1.96456  -1.29053   -0.36063    1.39838   
C -1.74799     3.72231   1.62601   0.02133    0.0420847  0.68477   
C -2.23023     4.61634   2.57612   0.144409  -0.484567   0.221436  
C -2.53278     4.19182   3.86976   0.58069   -0.345171  -0.723617  
N -2.90598     5.1549    4.84058  -0.869036   0.869332  -0.072273  
O -2.42821     5.11062   5.94338   0.534397  -0.60161    0.638855  
O -3.6966      6.0193    4.50901  -0.0168875 -0.0280967 -0.439157  
C -2.32784     2.86014   4.22414  -0.117705  -0.120645   0.783703  
C -1.83818     1.96844   3.30274   0.118666   0.460584  -1.16767   
C -0.684399   -1.68454  -0.143955  0.217276   0.570925   0.484308  
C -0.128073   -2.56017  -1.03963   0.279029  -0.488168  -0.157547  
H  0.89144    -3.72848  -5.10318  -0.0803197  0.188864  -0.157769  
H  1.32006    -2.24896  -4.22671   0.174162   0.263342  -0.400506  
H -0.23054    -2.34056  -5.08834  -0.276288  -0.0872236  0.14433   
H  1.31657    -5.0888   -2.63601  -0.407837   0.408017   0.0989358 
H -0.395255   -5.06649  -2.02038   0.344653   0.133719   0.0217959 
H -0.0456512  -5.47264  -3.66652  -0.109664  -0.442551  -0.545345  
H -2.07365    -1.75223  -3.68141   0.265109   0.0108144 -0.094965  
H -2.92112    -0.187159 -2.11813  -0.131479   0.401143  -0.142185  
H -2.93202     0.420832  0.456999 -0.639179   0.989986   0.590579  
H -0.089642    1.43714   0.875617  1.03877   -0.439519  -0.220022  
H -1.46497     4.12147   0.675081 -0.0344828 -0.132786  -0.431587  
H -2.32392     5.65014   2.33251  -0.147756   0.450671  -0.104732  
H -2.59136     2.55912   5.24646   0.267721   0.0527367 -0.473385  
H -1.62377     0.935853  3.53059  -0.208939   0.0389964  0.193095  
H -0.293449   -1.62185   0.864192  0.0561496 -0.128604  -0.00765924
H  0.7216     -3.18322  -0.737744 -0.514144   0.137591  -0.0623572 
36
Energy=-233.836187201 Properties=species:S:1:pos:R:3:forces:R:3
C -0.40839  -5.59682   0.353343   -0.238926    -0.532168    0.446886 
N  0.393607 -4.52694   0.86883     0.628626     0.255804    0.26249  
C  1.67238  -4.83607   1.50977    -0.766944     0.218333    0.124791 
C  0.069021 -3.20237   0.62161     0.141628    -0.0196226   0.122469 
C -1.23731  -2.73019   0.827303    0.15419     -0.299247    0.257768 
C -1.5422   -1.40965   0.688561   -0.734779     0.338556   -0.385575 
C -0.610972 -0.464272  0.256029    0.11445      0.246959    0.222348 
C -0.950259  0.924479  0.0415361   0.375628    -0.717243   -0.0688639
C -2.19568   1.38416  -0.135636    0.313966     0.631576   -0.246271 
C -2.48644   2.76066  -0.450698   -0.411099     0.168585    0.267056 
C -1.5504    3.80802  -0.400119   -0.0336483    0.284797   -0.0288209
C -1.91493   5.10886  -0.733056    0.399733    -0.79889     0.110038 
C -3.2184    5.36846  -1.14104     0.345027    -0.574394    0.428891 
N -3.58228   6.66736  -1.51492    -0.838405     0.792417   -0.718665 
O -2.72495   7.52397  -1.64101     0.142799    -0.145009    0.20824  
O -4.76821   6.87372  -1.75858     0.316029    -0.0366914   0.176369 
C -4.16621   4.34337  -1.15127    -0.0299705    0.290065   -0.280258 
C -3.8171    3.07141  -0.792938    0.502934     0.25706    -0.178965 
C  0.698805 -0.911803  0.0719611   0.395714    -0.00207388 -0.222124 
C  1.02715  -2.24817   0.238247    0.25817      0.286676   -0.20861  
H  0.121444 -6.08383  -0.46741     0.0655374   -0.216733   -0.0890952
H -1.32846  -5.1843   -0.0460073  -0.114782    -0.0140709  -0.0145469
H -0.679483 -6.39163   1.1073      0.381192     0.823182   -0.423824 
H  2.35357  -5.46782   0.923661   -0.283383     0.220602   -0.0199551
H  2.12364  -3.8803    1.76181     0.304624    -0.111803   -0.122763 
H  1.46249  -5.32207   2.47548     0.0515866   -0.210214   -0.261255 
H -2.00876  -3.37366   1.21277     0.000502096 -0.314793   -0.0902237
H -2.57191  -1.10394   0.862151    0.263984    -0.00945178  0.0896282
H -0.101451  1.5818   -0.0703444   0.0129287    0.0617581   0.0659643
H -3.03016   0.712445 -0.145735   -0.220288    -0.130176    0.106334 
H -0.533298  3.58574  -0.0814419  -0.306375     0.229627   -0.143659 
H -1.1971    5.91415  -0.715245    0.00490454  -0.00474435  0.0464912
H -5.14545   4.58731  -1.5193     -0.281586    -0.0158506   0.107733 
H -4.54729   2.29468  -0.836193   -0.276244    -0.32949     0.0379143
H  1.45661  -0.183019 -0.264478   -0.378741    -0.580677    0.230721 
H  2.04828  -2.54523   0.00425127 -0.258983    -0.0426554   0.191342 
36
Energy=-233.058621323 Properties=species:S:1:pos:R:3:forces:R:3
C -5.33636   3.68942     1.5404    -0.643938   0.0928544   0.33016   
N -5.34993   2.54019     0.684436  -0.423362  -1.35274    -0.106379  
C -6.51249   2.22787    -0.151932   0.620673   1.60357    -0.245099  
C -4.22509   1.74545     0.529262   0.220347  -0.298444    0.0436497 
C -3.50994   1.28314     1.64577   -0.650748   0.0736354  -0.142172  
C -2.46725   0.417061    1.5089     1.03054   -0.286978    0.162098  
C -1.99156   0.00361853  0.263596  -0.793985   0.970728    0.15734   
C -0.806743 -0.810031    0.0962371  0.650983  -0.388101   -0.412164  
C  0.44786  -0.380264   -0.0909962 -1.47527   -0.40012    -1.07591   
C  1.53649  -1.25321    -0.480666   0.962515  -0.753006    0.843525  
C  1.51064  -2.32629    -1.38814   -0.226128   0.228089    0.328706  
C  2.63017  -3.13101    -1.57527   -0.157527   0.460436   -0.109518  
C  3.79495  -2.85376    -0.868666  -0.936888   0.733396    0.439939  
N  4.96056  -3.60298    -1.07119    1.10353   -1.53522    -0.981111  
O  5.50492  -4.1485     -0.127387  -0.203999   0.578792    0.0539508 
O  5.33625  -3.75133    -2.23104   -0.298969   0.253952    0.524534  
C  3.8163   -1.81828     0.0675951  0.461044  -0.351116   -0.277336  
C  2.70681  -1.0477      0.275951  -0.0948041 -0.115743   -0.790222  
C -2.70705   0.433103   -0.855915   0.342358   0.0283124  -0.239895  
C -3.78767   1.29157    -0.726973  -0.0750229  0.0734623  -0.180717  
H -5.15935   4.58549     0.942686  -0.0652456  0.303745   -0.0410154 
H -4.51511   3.59282     2.24211    0.034616   0.0236181   0.0982569 
H -6.28416   3.8518      2.13114    0.733434  -0.40876    -0.621161  
H -6.77727   1.17382    -0.31169    0.488054   0.352739    0.462715  
H -7.33395   2.78943     0.284546  -0.330253  -0.292357    0.0578397 
H -6.31668   2.70733    -1.12384   -0.353141  -0.311713   -0.254037  
H -3.83491   1.50494     2.64726   -0.113693   0.2822      0.0655289 
H -1.95242   0.0934729   2.41121   -0.0181716 -0.0593519  -0.205219  
H -1.03998  -1.8626      0.0436726  0.284566  -0.355226    0.0829766 
H  0.66241   0.667009   -0.160556   0.0502104  0.376101    0.389602  
H  0.590883 -2.52674    -1.93525    0.293664   0.0396885   0.100937  
H  2.62377  -3.94426    -2.28425   -0.0581845  0.00153423 -0.00466755
H  4.75393  -1.61651     0.551322   0.094358   0.0294695   0.328794  
H  2.75104  -0.241385    0.973273  -0.0544903  0.295085    0.298666  
H -2.35539   0.115719   -1.853     -0.320115   0.259371    0.586595  
H -4.25378   1.65015    -1.64341   -0.0769576 -0.151902    0.330809  
36
Energy=-233.259159033 Properties=species:S:1:pos:R:3:forces:R:3
C -6.6065   -1.97412    -0.215975  -0.535842   -0.382412   -0.0285292 
N -6.00501  -0.812763    0.369837  -0.332484    0.811596    1.04646   
C -6.82492   0.141481    1.11791   -0.16194    -0.489214   -0.818641  
C -4.62854  -0.655811    0.410442   0.204128    0.089662    0.01379   
C -3.84774  -0.843028   -0.741534  -0.643059    0.169375    0.0927922 
C -2.50922  -0.589259   -0.737772   1.02004    -0.150062   -0.244738  
C -1.8182   -0.214033    0.415352  -0.785348    0.308764    0.135839  
C -0.393397  0.0297545   0.473024   0.826611   -0.0282434  -0.785989  
C  0.295897  0.68618    -0.469188  -0.626471    0.171116    0.492615  
C  1.72492   0.932037   -0.538521   1.25897    -0.47521     0.237499  
C  2.46984   1.80929     0.268444  -0.297438   -0.183303   -0.140405  
C  3.86009   1.8235      0.214294  -0.416312    0.06056    -0.154494  
C  4.51838   0.941797   -0.635486  -1.16989     0.236965   -0.156246  
N  5.91719   0.912727   -0.682385   1.78092    -0.521021    0.479863  
O  6.53758   1.9611     -0.655615  -0.399829   -0.0254494  -0.0278284 
O  6.46778  -0.185096   -0.678351  -0.504374    0.447358   -0.288537  
C  3.78618   0.0984623  -1.47329    0.617598   -0.0625365   0.276486  
C  2.4197    0.106857   -1.44445   -0.0514478   0.4004      0.549347  
C -2.58314   0.00181091  1.56338    0.098725   -0.303362    0.366471  
C -3.95052  -0.225354    1.5639     0.0103206   0.00554763  0.28218   
H -6.04015  -2.86245     0.0697659 -0.0532425  -0.152925    0.0341717 
H -6.55197  -1.88051    -1.29507   -0.211314   -0.168921   -0.448519  
H -7.68523  -2.14857     0.0661051  1.1681      0.499858   -0.0710126 
H -6.91692  -0.0516881   2.19535    0.0979752  -0.00575459 -0.208466  
H -6.42186   1.13042     0.917417   0.143948    0.153449    0.367066  
H -7.82582   0.136934    0.658567   0.195311   -0.127231    0.299865  
H -4.2994   -1.07902    -1.68921   -0.244255   -0.24674     0.0208765 
H -1.95758  -0.752179   -1.66138    0.00763186  0.0973969   0.18236   
H  0.120383 -0.483063    1.27185    0.157594    0.331921    0.29822   
H -0.20093   1.09179    -1.32726   -0.558385    0.136893   -0.275902  
H  1.93767   2.49058     0.930339   0.19541    -0.265503   -0.081073  
H  4.43895   2.48039     0.84477   -0.0356881   0.04829    -0.00584801
H  4.34296  -0.595323   -2.07538    0.0126165  -0.0966112  -0.292832  
H  1.87725  -0.566247   -2.06979   -0.274935   -0.223376   -0.247447  
H -2.06195   0.304926    2.48808   -0.456326   -0.158775   -0.537528  
H -4.47589  -0.112973    2.51103   -0.0373286   0.0974984  -0.361869  
36
Energy=-233.235076056 Properties=species:S:1:pos:R:3:forces:R:3
C -6.55272   0.370456  -1.96121   -0.0244999 -0.504307  -0.209226 
N -5.74441   1.33605   -1.27688    0.23784    0.347961   0.951183 
C -6.33662   2.55046   -0.71375   -0.292222  -0.596154  -0.857699 
C -4.42424   1.05563   -0.961485   0.367284   0.0864169  0.13169  
C -3.54278   0.552758  -1.932     -0.609026   0.46581   -0.0440507
C -2.21978   0.373354  -1.66089    0.904978  -0.66568    0.0624172
C -1.67516   0.592547  -0.394655  -1.16783    0.003611  -0.093832 
C -0.301257  0.28545   -0.0609626  0.443338  -0.0382219  0.224714 
C  0.182705 -0.896494   0.342243  -0.112259   1.02994   -0.02117  
C  1.55366  -1.08217    0.748015   0.675196  -0.517202  -0.0804464
C  2.56301  -0.11081    0.632485   0.0086088 -0.169658  -0.0302891
C  3.86226  -0.37681    1.05334   -0.491642   0.0329973 -0.132474 
C  4.15733  -1.61407    1.61459   -1.36178    0.423648  -0.219214 
N  5.44415  -1.86268    2.10737    2.12681   -0.877865   0.0728196
O  5.64261  -2.01898    3.29937   -0.543837   0.175765  -0.377529 
O  6.33057  -1.98037    1.26547   -0.475699   0.341071   0.333815 
C  3.17242  -2.60057    1.69222    0.643648   0.18182    0.512888 
C  1.90372  -2.35137    1.24897    0.0281014  0.73637   -0.0169427
C -2.53195   1.11727    0.575016   0.150499  -0.120951   0.317117 
C -3.874     1.33122    0.302141  -0.0578483  0.0371925  0.184475 
H -6.37474   0.459262  -3.03451   -0.0811656 -0.206668  -0.268673 
H -7.59625   0.602951  -1.77903   -0.166338  -0.0886139  0.0499933
H -6.37836  -0.706306  -1.67166    0.0697881  1.08782   -0.0137736
H -6.61938   2.49653    0.346345   0.118634  -0.0582465 -0.201273 
H -5.63964   3.36169   -0.905533   0.148586   0.117783   0.364267 
H -7.22704   2.78317   -1.31858    0.111048  -0.119139   0.339906 
H -3.85923   0.404686  -2.9497    -0.314112  -0.13345   -0.0235196
H -1.5862   -0.0186322 -2.45387    0.0183917  0.103191   0.192485 
H  0.331406  1.15976   -0.0806541  0.290472   0.0364392 -0.0586318
H -0.468539 -1.73601    0.479135  -0.212656  -0.249217  -0.18546  
H  2.31311   0.8537     0.193474   0.239677  -0.271839   0.217662 
H  4.6375    0.370524   0.985654  -0.0380972  0.0425958 -0.0562822
H  3.44029  -3.52105    2.17681   -0.0509131 -0.316112  -0.0570874
H  1.1564   -3.10686    1.34439   -0.299875  -0.300607  -0.0400338
H -2.12507   1.30548    1.58379   -0.366388  -0.0756362 -0.61197  
H -4.50388   1.66876    1.12374    0.0832836  0.0591335 -0.355857 
36
Energy=-233.119637776 Properties=species:S:1:pos:R:3:forces:R:3
C -3.13007    5.18214  -1.70975  -0.267707   0.420333   -0.339663 
N -3.06041    4.53893  -0.431003 -0.860944  -0.160782    1.05682  
C -3.57179    5.20627   0.767453  0.312664   0.55396    -0.92253  
C -2.6865     3.20965  -0.312002  0.0576481 -0.192219    0.124177 
C -1.5314     2.72644  -0.947616 -0.173414   0.58115     0.184595 
C -1.09796    1.44975  -0.752053  0.451402  -0.909135   -0.287188 
C -1.808      0.523467  0.013346 -0.233485   0.588632    0.746968 
C -1.39967   -0.8497    0.213124  0.588523  -0.154135   -0.739675 
C -0.124126  -1.24768   0.304703 -0.810685   0.173807   -1.64854  
C  0.308987  -2.62843   0.181713 -0.0110382 -1.16473     1.20797  
C  0.0354481 -3.56921  -0.826151 -0.153322   0.511911    0.258029 
C  0.457891  -4.88937  -0.705078 -0.0133185  0.350267    0.0979955
C  1.17834   -5.27426   0.419944 -0.651213   1.24585     0.0394769
N  1.64935   -6.58587   0.553385  1.13474   -1.84099    -0.381198 
O  0.853909  -7.50888   0.552652 -0.0609206  0.452713    0.0128564
O  2.865     -6.7568    0.590137 -0.693454   0.402543    0.256748 
C  1.41588   -4.35831   1.44652   0.519714  -0.587881   -0.26913  
C  0.972869  -3.06942   1.34324   0.193124  -0.220126   -0.793276 
C -2.94477    0.994332  0.673428 -0.490524  -0.0880055  -0.124056 
C -3.37939    2.29973   0.504948 -0.251524  -0.155079    0.12821  
H -3.38705    4.44694  -2.47458  -0.0711955  0.0225265  -0.0518113
H -2.14815    5.57658  -1.94733   0.279728   0.381678   -0.316996 
H -3.87382    6.02788  -1.78204   0.643205  -0.941245    0.418608 
H -4.52279    4.82388   1.16247   0.268633   0.0178947  -0.165384 
H -2.78166    5.1724    1.51257  -0.123267  -0.233797    0.386432 
H -3.68395    6.27137   0.510936 -0.203197  -0.338364    0.0978273
H -0.891008   3.38044  -1.51327  -0.180194   0.224439   -0.218626 
H -0.195636   1.13331  -1.27126  -0.126495  -0.0331352   0.154785 
H -2.19723   -1.57398   0.146896 -0.0262396 -0.170865    0.304829 
H  0.675697  -0.537238  0.248068  0.202218   0.375422    0.36013  
H -0.527182  -3.2493   -1.70169   0.208854  -0.117252    0.194723 
H  0.268454  -5.61216  -1.48338  -0.0671236  0.0426194  -0.0279901
H  2.01708   -4.69389   2.27102  -0.0270015  0.00300433  0.335122 
H  1.19023   -2.37543   2.12394  -0.0196319  0.287745    0.309354 
H -3.52173    0.28353   1.29025   0.305758   0.56694    -0.335601 
H -4.31496    2.58142   0.985631  0.349684   0.104308   -0.0540008
36
Energy=-233.146430208 Properties=species:S:1:pos:R:3:forces:R:3
C  3.58086    1.52826   2.90286    0.272824  -0.221373   -0.0904735  
N  2.38523    2.2249    2.52979   -0.510237   0.704655   -0.810027   
C  2.17743    3.63363   2.87169    1.26013   -0.500803    0.388512   
C  1.46308    1.64371   1.67374   -0.313792  -0.0997577  -0.151654   
C  0.993129   0.339765  1.89873    0.218743   0.486051    0.337439   
C  0.0104073 -0.201192  1.12565   -0.5961    -0.793604   -0.557769   
C -0.527853   0.461059  0.0212514  0.136473   1.05721     0.453753   
C -1.54534   -0.082945 -0.851888  -0.105616  -1.03505     0.2469     
C -2.68781   -0.63679  -0.425516   1.48577   -0.886869   -0.326602   
C -3.54356   -1.44545  -1.27021   -1.17169    0.521486   -0.80563    
C -3.17067   -2.40182  -2.23042    0.125903   0.394073    0.150118   
C -4.12571   -3.02064  -3.03097    0.263958   0.239413    0.322298   
C -5.46815   -2.70136  -2.8613     0.776259   0.361225    0.891509   
N -6.44588   -3.37222  -3.60618   -1.14199   -0.265972   -1.62128    
O -7.44587   -3.82097  -3.0739     0.487274   0.268924    0.274465   
O -6.26675   -3.40865  -4.82067    0.161436  -0.208879    0.503452   
C -5.84377   -1.72032  -1.94167   -0.414609  -0.672736   -0.104746   
C -4.90304   -1.08825  -1.17768    0.281827  -0.727534   -0.0973647  
C -0.0906147  1.76833  -0.20134    0.347971   0.133196   -0.370957   
C  0.888268   2.33982   0.596479  -0.0148022  0.108412   -0.271637   
H  3.30865    0.577093  3.36407    0.152575  -0.0923554  -0.0154062  
H  4.10252    2.11926   3.6477     0.14842    0.0127869   0.0713883  
H  4.30151    1.30914   2.06244   -0.722423   0.312756    0.442792   
H  1.85239    4.29491   2.057      0.107259  -0.449689    0.29951    
H  1.48831    3.65786   3.71145   -0.454866   0.256139   -0.0280999  
H  3.13788    3.99277   3.2734    -0.256472   0.209091   -0.29594    
H  1.30983   -0.226975  2.7568     0.309407   0.00182638  0.0499282  
H -0.312774  -1.21581   1.34929   -0.0830775  0.169263   -0.0969906  
H -1.25686   -0.149753 -1.88986   -0.241062   0.219709   -0.228841   
H -2.91823   -0.67891   0.619848  -0.181605   0.362231    0.328985   
H -2.11511   -2.64182  -2.3473    -0.309996  -0.0196504   0.0491405  
H -3.84887   -3.76967  -3.7565     0.0554365  0.0171944  -0.000192856
H -6.89623   -1.54559  -1.81651   -0.207743   0.246633   -0.00449702 
H -5.2116    -0.363071 -0.458468  -0.0565446  0.353874    0.230036   
H -0.504818   2.31693  -1.06509    0.31182   -0.237131    0.612544   
H  1.23992    3.33328   0.322447  -0.120852  -0.224745    0.225342   
36
Energy=-233.081316933 Properties=species:S:1:pos:R:3:forces:R:3
C  1.84333   3.83231   3.29675  -0.272299   0.758456   0.0166919 
N  2.02855   3.08809   2.08617   0.342269   0.552014  -0.201649  
C  3.35763   3.05587   1.47262  -0.726472  -0.824947  -0.329935  
C  1.00915   2.30221   1.5722    0.124318  -0.016734  -0.339301  
C -0.291516  2.81184   1.42976   0.516787   0.27737   -0.0731396 
C -1.27453   2.08427   0.829483 -1.14462   -0.441822   0.00103457
C -1.08156   0.770761  0.398822  0.70368   -0.90092    0.269987  
C -2.0989   -0.113004 -0.134743 -0.273474   0.679891  -0.603021  
C -1.95118  -1.36757  -0.579744  0.751412   1.27149   -1.19019   
C -2.89258  -2.08983  -1.42718  -1.66122   -0.396694   0.681082  
C -3.22613  -1.95654  -2.7861    0.341006   0.242533   0.424741  
C -4.25402  -2.7083   -3.34665   0.497056   0.216979   0.253301  
C -4.94429  -3.61786  -2.55349   0.579062   0.8227     0.361021  
N -5.95738  -4.40636  -3.11146  -0.781714  -1.39508   -0.370565  
O -6.41092  -4.11612  -4.20451   0.145877   0.21451    0.171677  
O -6.30688  -5.40758  -2.49195   0.10089    0.550836  -0.118237  
C -4.65029  -3.72476  -1.19283  -0.202935  -0.559304  -0.352982  
C -3.66256  -2.96298  -0.634024  0.0705709 -0.253246  -0.817467  
C  0.212331  0.25758   0.509184  0.530848  -0.118908   0.373545  
C  1.2278    0.999455  1.09209   0.131789  -0.337408  -0.107778  
H  2.82077   4.0825    3.71335  -0.104732   0.0361885 -0.054464  
H  1.32546   3.21104   4.01927  -0.22774   -0.034153   0.242482  
H  1.26258   4.79307   3.18131   0.435575  -0.70886   -0.0666074 
H  4.07986   3.80677   1.82074  -0.666196  -0.290304   0.110384  
H  3.71043   2.04337   1.64883   0.835777  -0.0667471  0.0744502 
H  3.24255   3.13761   0.38042   0.0571501  0.241163   0.221937  
H -0.521765  3.83189   1.68327   0.154858   0.100445   0.283191  
H -2.26226   2.53321   0.747431  0.0945993 -0.130377  -0.0864333 
H -3.02898   0.415061 -0.280236 -0.427894  -0.244266  -0.0676602 
H -0.995507 -1.85052  -0.54651   0.33299   -0.249845   0.293492  
H -2.67278  -1.24168  -3.39293  -0.140466  -0.234798   0.113776  
H -4.50267  -2.6254   -4.39326   0.008273   0.0544232  0.00544482
H -5.18017  -4.47524  -0.636188 -0.213107  -0.0103375  0.247473  
H -3.43116  -3.08025   0.4009    0.0706707  0.0542659  0.409974  
H  0.393661 -0.777311  0.170503  0.159966   0.845274   0.342963  
H  2.19381   0.51294   1.21789  -0.142561   0.296217  -0.119218  
36
Energy=-232.888742532 Properties=species:S:1:pos:R:3:forces:R:3
C -0.731108   5.716     -0.849279    0.0931787  0.4166     0.076335 
N -1.03872    4.62171   -1.72204    -0.0968678 -0.2824    -0.901595 
C -1.06711    4.84714   -3.16963     1.06219   -0.85383    0.575093 
C -1.19272    3.33343   -1.23461    -0.209666  -0.33629   -0.0763627
C -2.02529    3.07425   -0.13397    -0.0164404  0.486988  -0.548281 
C -2.26583    1.80099    0.286696   -0.0728205 -0.919567   0.77431  
C -1.64347    0.690026  -0.284656    0.778713   0.929152  -0.523191 
C -1.77244   -0.657405   0.228377    0.0236804 -1.31063    0.4393   
C -0.845122  -1.37809    0.872171   -0.303746   1.18415    0.0780003
C -0.914736  -2.73217    1.40085    -0.7321    -1.37519   -0.40566  
C -1.41836   -3.15206    2.64412     0.190539   0.374359  -0.352795 
C -1.59206   -4.50363    2.92516     0.264839   0.259809  -0.134946 
C -1.2819    -5.4476     1.95274     0.465476   1.32526   -0.188461 
N -1.48087   -6.81251    2.19227    -1.06892   -1.92317    0.364068 
O -0.918352  -7.34145    3.13486     0.0423082  0.438503  -0.202816 
O -2.28259   -7.40845    1.47779     0.65878    0.516162   0.0931341
C -0.739072  -5.04278    0.731792   -0.381171  -0.630616   0.248662 
C -0.537444  -3.7171     0.467078   -0.395937   0.215942   0.578331 
C -0.832805   0.927261  -1.39651     0.359601  -0.16316    0.07927  
C -0.603625   2.21636   -1.85152     0.16252   -0.0618045 -0.103476 
H -0.365939   5.32978    0.104146    0.0422227 -0.0110414 -0.0889784
H -1.6466     6.26397   -0.654895   -0.205945   0.560395   0.179947 
H  0.0362284  6.44458   -1.24174    -0.642767  -0.89051    0.0255012
H -1.87811    5.46245   -3.58233     0.138838  -0.0735225  0.586927 
H -0.0894404  5.26982   -3.3845      0.0507318  0.52689   -0.605848 
H -1.0711     3.8605    -3.65886    -0.334192   0.425862   0.0926637
H -2.58922    3.86079    0.336274    0.176765   0.299822   0.0370408
H -2.92061    1.66345    1.14474     0.0789255 -0.112805  -0.151431 
H -2.71563   -1.10123   -0.0517871  -0.316058  -0.322632   0.405263 
H  0.134697  -0.980313   1.04357     0.386543   0.669642   0.0510262
H -1.65892   -2.39876    3.39255    -0.0740868 -0.245839  -0.224142 
H -1.99632   -4.83229    3.86996     0.0284588  0.0690292  0.0374971
H -0.561526  -5.80758   -0.00130086  0.233702  -0.0757614 -0.207911 
H -0.150231  -3.42445   -0.483072    0.168915   0.173927  -0.346296 
H -0.333005   0.0649897 -1.87114    -0.276439   0.631482   0.219823 
H  0.0992702  2.33891   -2.67409    -0.279767   0.0847974  0.119999 
36
Energy=-233.154966808 Properties=species:S:1:pos:R:3:forces:R:3
C  0.84789   4.74686   2.67546   -0.240721    0.645952   -0.30282  
N  1.43195   3.73321   1.84781    0.17928     0.465626   -0.451838 
C  2.85201   3.8341    1.50467   -0.458619   -1.08006     0.0221593
C  0.709235  2.6095    1.47915    0.152547   -0.155403   -0.331079 
C -0.588781  2.72709   0.956574   0.532079    0.417764    0.0547066
C -1.2663    1.63944   0.493951  -0.906821   -0.741643   -0.192536 
C -0.758632  0.342531  0.585032   1.25204     0.386512   -0.0636906
C -1.44841  -0.850857  0.144442  -1.14642     0.150137   -0.47922  
C -1.93393  -1.03123  -1.09068   -0.970908    0.976441    1.42468  
C -2.90664  -2.05029  -1.44507    0.384222   -1.62661    -0.337552 
C -4.16154  -2.33365  -0.878831   0.43935     0.18246     0.101412 
C -4.90133  -3.43572  -1.29605    0.180455    0.548865   -0.0481915
C -4.39844  -4.25338  -2.30174    0.767859    0.69316     0.13596  
N -5.14482  -5.33072  -2.79521   -1.31948    -1.14212     0.378166 
O -4.58631  -6.28687  -3.30365    0.196258    0.46245    -0.117196 
O -6.35734  -5.29477  -2.60315    0.40365     0.0945161  -0.19739  
C -3.13354  -4.00593  -2.83842   -0.399743   -0.271621   -0.268564 
C -2.39185  -2.94238  -2.40607   -0.782361    0.170778   -0.0108071
C  0.541003  0.210267  1.07812    0.0811626  -0.162597    0.462167 
C  1.25124   1.3135    1.52507    0.209499   -0.169499    0.143828 
H  1.60535   5.12781   3.36297    0.00128455  0.0524163  -0.0250033
H  0.054879  4.30549   3.26919   -0.212361   -0.00430683  0.0641842
H  0.41746   5.62732   2.11584    0.369182   -0.663879    0.257581 
H  3.29916   4.83723   1.52559   -0.62632    -0.352953    0.160108 
H  3.34165   3.15858   2.2008     0.824623    0.202069    0.237378 
H  3.00371   3.38652   0.509948  -0.0811784   0.339112    0.120625 
H -1.04103   3.69046   0.797914   0.0568068   0.229666    0.271575 
H -2.2686    1.79383   0.0996703  0.15378    -0.144773   -0.0301151
H -1.68596  -1.54673   0.934637   0.121312   -0.345815   -0.0530311
H -1.80194  -0.281942 -1.84487    0.423811    0.203245   -0.29159  
H -4.54113  -1.68065  -0.0946411  0.0572921  -0.186473   -0.227446 
H -5.87373  -3.6483   -0.879723   0.0167627   0.0106741   0.0386127
H -2.81272  -4.63906  -3.6447     0.243437   -0.206752   -0.0628127
H -1.4404   -2.75101  -2.84935    0.404548    0.0936456  -0.0927735
H  0.968876 -0.804404  1.15528   -0.150506    0.713968   -0.0393448
H  2.22885   1.13267   1.96923   -0.155791    0.215046   -0.250148 
36
Energy=-233.353577578 Properties=species:S:1:pos:R:3:forces:R:3
C -6.07592   1.02474    3.1364    -0.518636   0.285031   -0.342545  
N -4.70398   1.43863    3.11937    1.29356   -0.0459517  -0.354268  
C -4.1366    2.2882     4.16866   -1.47051   -0.338205    0.229515  
C -3.81894   0.909448   2.19329    0.192146   0.0541394  -0.126031  
C -4.14844   0.858406   0.829257  -0.0364428  0.362244    0.358323  
C -3.24634   0.438138  -0.101126   0.206451  -0.856939   -0.966443  
C -1.98205  -0.0438433  0.241299   0.623477   0.0304054   0.980029  
C -0.98923  -0.59063   -0.661933  -0.826472   0.626453   -0.745054  
C  0.317995 -0.300621  -0.690946  -0.852844   0.319307   -0.735256  
C  1.17174  -0.664214  -1.79898    0.696554  -0.959292    0.177859  
C  0.771446 -0.916648  -3.12251   -0.0403063 -0.115472    0.127651  
C  1.69104  -1.33286   -4.08013   -0.441062   0.47217     0.412993  
C  3.02693  -1.47963   -3.72416   -0.874436   0.180471    0.429832  
N  3.96116  -1.85302   -4.69742    1.54549   -0.405784   -0.457409  
O  3.84181  -1.45972   -5.84448   -0.436889  -0.0596923   0.197435  
O  4.91242  -2.53457   -4.3246    -0.374777   0.217531   -0.0386371 
C  3.42586  -1.27473   -2.402      0.357948  -0.0125335  -0.464632  
C  2.51724  -0.897484  -1.45318   -0.202578   0.373161   -0.642983  
C -1.62849   0.0240907  1.59039    0.0208874 -0.00759098  0.549369  
C -2.52804   0.477087   2.54273    0.296942  -0.168368    0.0932353 
H -6.66893   1.79479    3.63327   -0.0826931  0.0134256  -0.113598  
H -6.16321   0.11373    3.71832   -0.236402  -0.451099    0.143451  
H -6.53518   0.83777    2.1226     0.778807   0.282782    0.920666  
H -3.17205   1.9734     4.58961   -0.468865   0.0245341  -0.38087   
H -4.09347   3.29808    3.76999    0.448272   0.271775   -0.0211488 
H -4.89131   2.32399    4.96988    0.410378  -0.078966    0.0609854 
H -5.07864   1.25801    0.464809  -0.226892  -0.036807    0.16634   
H -3.55975   0.421499  -1.14295    0.173702   0.0338846   0.102791  
H -1.44237  -1.16257   -1.45731    0.188958  -0.217328   -0.250699  
H  0.746155  0.366556   0.0296124  0.164146  -0.0365489   0.402412  
H -0.278231 -0.793416  -3.38415    0.338169   0.0068585  -0.0131196 
H  1.39463  -1.50972   -5.10236   -0.0385139 -0.0108733   0.00920133
H  4.47595  -1.3554    -2.19063    0.184359  -0.185195    0.195772  
H  2.84583  -0.715721  -0.454506   0.0807898  0.033601    0.411134  
H -0.631634 -0.345404   1.88762   -0.726139   0.260917   -0.0559218 
H -2.21753   0.432177   3.58545   -0.146576   0.137956   -0.260378  
36
Energy=-233.627784354 Properties=species:S:1:pos:R:3:forces:R:3
C -4.32076  -1.00383   -4.55074  -1.04682    0.441499  -0.0410207
N -3.16464  -1.71453   -4.09319  -0.662108  -0.0513321 -0.628233 
C -3.00645  -3.0499    -4.57962   0.373692  -0.164673  -0.294411 
C -2.57373  -1.32192   -2.94011   0.658838   0.680377   1.3695   
C -3.27583  -0.760584  -1.8463    0.961552  -0.261023   0.0621824
C -2.6332   -0.324927  -0.694377 -0.189305  -0.864769  -0.927247 
C -1.26661  -0.49492   -0.524025  0.801564  -0.533821  -0.511601 
C -0.510655 -0.129308   0.646494 -0.287525   0.182769   0.0256864
C -0.964155  0.687403   1.62305  -0.483165  -0.209925  -0.609188 
C -0.156814  1.23594    2.65203   0.0542131  0.323047   0.961955 
C  1.09531   0.737289   3.02561   0.663375  -0.517287  -0.575219 
C  1.83028   1.31818    4.02962  -0.309517  -0.114057  -0.0446586
C  1.3058    2.40768    4.69874  -0.879338   0.922712   0.0284753
N  2.0701    3.00653    5.71955  -0.125279   0.94154    0.829439 
O  3.20492   2.59924    5.88182   0.188914   0.0624215  0.223477 
O  1.56284   3.91353    6.38963   0.403879  -0.815471  -0.621012 
C  0.061203  2.97429    4.36026   0.443064  -1.03594   -0.5294   
C -0.657801  2.3397     3.36504  -0.309301   0.697117   0.308602 
C -0.577188 -1.0969    -1.60894  -0.218665   0.607653   0.649879 
C -1.1745   -1.43081   -2.78675  -0.270822  -0.40012   -0.195381 
H -4.13397  -0.353796  -5.42969   0.229274  -0.533692   0.141823 
H -4.6016   -0.316556  -3.7475   -0.297586  -0.0372966 -0.300346 
H -5.20395  -1.65388   -4.79989   0.809716   0.36015    0.291969 
H -2.60283  -3.02096   -5.59543   0.0219378 -0.235236  -0.049609 
H -2.35546  -3.63842   -3.93243   0.134163   0.179955  -0.0784267
H -3.9713   -3.55271   -4.59243  -0.225592  -0.125867  -0.116312 
H -4.34025  -0.794122  -1.82663  -0.517209   0.211371  -0.135066 
H -3.25318  -0.0432954  0.109229 -0.435696   0.523987   0.74447  
H  0.516284 -0.483879   0.70453  -0.232483   0.0954768 -0.23014  
H -1.99666   1.04602    1.61711   0.35874   -0.0927982 -0.194569 
H  1.52888  -0.0981956  2.46044  -0.24874    0.339525   0.425132 
H  2.78531   0.981673   4.38489   0.209442  -0.330935  -0.229181 
H -0.291038  3.86141    4.84484  -0.0570341  0.0927423  0.205296 
H -1.63718   2.75917    3.11857   0.333217  -0.271264  -0.0759536
H  0.47651  -1.23548   -1.52768   0.551266  -0.0414274  0.134009 
H -0.533454 -1.82715   -3.56946  -0.400663  -0.025409  -0.0149197
36
Energy=-233.073109049 Properties=species:S:1:pos:R:3:forces:R:3
C -2.82625   4.07389   -3.60703   0.361285    1.05793   -0.623885  
N -3.64553   3.18271   -2.84021   0.770612    0.351902  -0.555409  
C -4.95059   3.63459   -2.46933  -0.265292    0.0396296  0.0286558 
C -3.00551   2.22637   -2.127     0.807566   -1.42725    1.00945   
C -1.71809   2.39373   -1.56218  -0.761573   -0.610278  -0.0423373 
C -1.06917   1.37586   -0.874762 -1.17527     0.458637   0.00986101
C -1.69081   0.15867   -0.634973 -1.23759     0.500687   0.37859   
C -1.1915   -0.856837   0.278431  1.01722    -0.54198    0.141778  
C -0.450991 -0.72136    1.40077  -1.42263     1.62151   -1.07274   
C  0.256312 -1.73339    2.10783   1.09801    -1.56499    0.553321  
C -0.310995 -2.81157    2.79464  -1.02537     0.0948384 -0.473619  
C  0.465358 -3.79608    3.35468   0.427705    0.230637   0.344815  
C  1.84046  -3.70286    3.25365   0.458352    0.721774  -0.570369  
N  2.63073  -4.72539    3.81468   0.548311   -1.02533    1.30166   
O  3.53829  -5.17134    3.13831  -0.0127907   0.116488   0.0917186 
O  2.37551  -5.10954    4.96197   0.0239133   0.421995  -1.25779   
C  2.47734  -2.65622    2.55826  -1.19195    -0.38608    0.28647   
C  1.65946  -1.67168    2.03683   0.516212    0.196593  -0.122933  
C -2.99803   0.0148038 -1.16901   1.20807    -0.430393   0.067872  
C -3.60508   0.962479  -1.93642  -0.164769    0.481994  -0.0202921 
H -2.87998   5.12806   -3.26668   0.133549   -0.318107   0.173761  
H -3.26963   4.07842   -4.60693   0.27148     0.0670719 -0.315354  
H -1.73705   3.80734   -3.6923   -1.27503    -0.0864212  0.225966  
H -5.2227    4.50964   -3.06588  -0.0197221  -0.253541   0.0654328 
H -5.69485   2.84752   -2.59423  -0.0467903   0.0117899 -0.198996  
H -4.95568   3.90475   -1.41534  -0.127606    0.260917   0.294367  
H -1.27614   3.36226   -1.52862   0.287858    0.445769  -0.328481  
H -0.174902  1.63873   -0.384197  1.02075    -0.0391207  0.307155  
H -1.32219  -1.85364   -0.137489 -0.0329083  -0.141631   0.309061  
H -0.315545  0.258329   1.86614  -0.00509168  0.05932   -0.464354  
H -1.40415  -2.90687    2.83169   0.50962     0.134904  -0.00225988
H  0.105485 -4.6396     3.91191  -0.470201   -0.0669662  0.029546  
H  3.54029  -2.64432    2.43227   0.213514    0.0157048  0.0848539 
H  2.15129  -0.842388   1.52081  -0.374155   -0.223742   0.113758  
H -3.50912  -0.908695  -1.02059  -0.215089   -0.525565   0.19438   
H -4.58183   0.715601  -2.34344   0.149804    0.351296   0.036345  
36
Energy=-232.27248081 Properties=species:S:1:pos:R:3:forces:R:3
C  1.67869  -1.251     -4.82934   0.941865   -0.768301  -0.425349  
N  1.27797  -0.0211207 -4.2128    0.124788   -0.992196  -0.790834  
C  2.09602   1.13099   -4.43281  -0.0585534   0.365347   0.0317534 
C  0.457266 -0.105674  -3.13939  -1.40983    -0.121387   1.49429   
C  0.496102 -1.16353   -2.19922  -0.54828     0.971371  -0.285255  
C -0.391365 -1.24479   -1.13362   0.308606    0.967115  -0.181152  
C -1.31667  -0.240114  -0.888824  1.1625      2.48124   -0.179858  
C -2.06112   0.049106   0.35745  -0.859096   -1.36993    0.852147  
C -1.77695   0.561485   1.57526   3.02359     0.0610288 -0.527995  
C -2.38747   0.420528   2.8724   -2.77635    -0.479089  -0.689603  
C -1.8999    0.320636   4.17943   1.39204     0.543164  -0.618204  
C -2.74383   0.170608   5.25223  -0.344535   -0.349503  -0.243938  
C -4.10527   0.094679   5.02745  -0.737037    0.332276  -0.994152  
N -4.96838  -0.0472225  6.13186  -1.40118     0.420896   0.773154  
O -4.59302  -0.755596   7.04692   0.00748813  0.0766586  0.0439093 
O -6.04871   0.554307   6.12673   1.10065    -0.66659   -0.214384  
C -4.66565   0.209463   3.74003   1.03179     0.0829114  0.403364  
C -3.77846   0.328628   2.68703  -1.31756    -0.0288637  0.51921   
C -1.32024   0.837395  -1.81278  -0.40413    -0.89831    0.476212  
C -0.530778  0.87909   -2.92207   0.492991   -0.0700689 -0.350463  
H  1.66806  -2.13566   -4.16057  -0.279838    0.569455  -0.330764  
H  2.7324   -1.10278   -5.08261   0.0291176  -0.450063  -0.423354  
H  1.1157   -1.53221   -5.76134   0.246403    0.498551   0.735734  
H  2.96919   0.857706  -5.03157  -0.185922    0.21073    0.051993  
H  1.53745   1.92846   -4.92377   0.0265423   0.0701145 -0.268639  
H  2.42864   1.5265    -3.4753    0.215439    0.124183   0.186218  
H  1.30987  -1.85069   -2.20825   0.194814   -0.489434  -0.180598  
H -0.199141 -1.99612   -0.420873 -0.133687   -0.802546   0.700269  
H -3.02799  -0.427438   0.209896 -0.328254   -0.129778   0.51602   
H -0.827761  1.07118    1.75955   0.422946   -0.209368  -0.768934  
H -0.822052  0.42896    4.35819  -0.44072    -0.128978  -0.122021  
H -2.44474   0.066869   6.27757   0.475565    0.0597385  0.0841137 
H -5.72677   0.219687   3.59927  -0.233336   -0.110294   0.0581496 
H -4.20795   0.389368   1.68316   0.289909    0.0513821  0.451525  
H -2.02346   1.62585   -1.67168  -0.347715    0.419545   0.218983  
H -0.665465  1.72443   -3.59133   0.318979   -0.241012  -0.00154523
36
Energy=-232.885012169 Properties=species:S:1:pos:R:3:forces:R:3
C -5.9217    -2.86069     1.45203   -0.641425  -0.327701    1.04751   
N -5.28257   -2.56527     0.204336  -0.890469  -0.683367    0.679433  
C -5.72401   -3.30409    -0.937694   0.108484  -0.0764044  -0.46927   
C -4.0447    -2.01909     0.252143   1.75119    0.836471    0.169004  
C -3.10698   -2.28118     1.27999   -0.0754582  0.417495   -1.13882   
C -1.86118   -1.66824     1.32452   -0.0550236 -0.0358418  -0.978116  
C -1.43822   -0.822043    0.30937   -1.49931    0.963492   -1.41336   
C -0.255393   0.00158412  0.0155494  1.39658    0.0391508   1.73622   
C -0.0262113  1.29094     0.349275  -1.60544   -1.55005     0.394357  
C  1.17515    2.01486     0.127414   1.19202    1.04831    -0.760095  
C  2.45973    1.55307     0.431759  -0.104853  -1.10287     0.0882591 
C  3.57941    2.2841      0.119427  -0.183832   0.274838    0.160818  
C  3.42674    3.51497    -0.490037  -0.716058   0.381812   -0.469357  
N  4.57867    4.25359    -0.825241   1.38315    0.178065    0.123525  
O  4.42093    5.2988     -1.42746    0.177594   0.0104837  -0.0180822 
O  5.68397    3.81729    -0.483283  -1.06104    0.386654   -0.343729  
C  2.16458    4.031      -0.844013   0.269861  -1.02003     0.641647  
C  1.06407    3.27653    -0.483738  -0.179785   0.593492   -0.271325  
C -2.36906   -0.597954   -0.738512   0.194946   0.00122963  0.837283  
C -3.63312   -1.10553    -0.742463  -0.45781   -0.602114   -0.096293  
H -6.72751   -3.61719     1.36057    0.597124   0.239755   -0.112189  
H -6.4324    -1.94081     1.75109    0.02271    0.0603833   0.456386  
H -5.24797   -3.19239     2.28913   -0.555204   0.289993   -0.837859  
H -6.54421   -3.96962    -0.654907   0.141493   0.19789    -0.200706  
H -6.03829   -2.64084    -1.74412   -0.236452   0.0580081  -0.0480782 
H -4.89904   -3.89813    -1.32556    0.107826  -0.32524    -0.190649  
H -3.28472   -3.07291     1.96997   -0.198583  -0.141266    0.473931  
H -1.19      -2.02499     2.05371    0.701789   0.0367722   0.862937  
H  0.563622  -0.576361   -0.4074     0.0740488  0.190729   -0.163137  
H -0.813713   1.89992     0.800599  -0.0358822 -0.340973   -0.181423  
H  2.57894    0.55458     0.872489  -0.129004   0.503415   -0.11233   
H  4.59259    2.00659     0.338529   0.0879807 -0.410075    0.155303  
H  2.07637    4.9535     -1.37983    0.0344729  0.221598   -0.00523204
H  0.0809924  3.68673    -0.731105   0.256935  -0.338594    0.13742   
H -2.09206    0.0557727  -1.5335     0.210042   0.336584   -0.386505  
H -4.27848   -0.814539   -1.56678   -0.0826248 -0.31209     0.232521  
36
Energy=-232.827494618 Properties=species:S:1:pos:R:3:forces:R:3
C -6.07307    0.0640776  2.93648   -0.244212   0.892794   0.583426 
N -5.29895   -1.02093    2.41243   -1.49406    0.328626   0.273095 
C -5.62897   -2.31862    2.91467    0.0794395 -0.43959   -0.324965 
C -4.07251   -0.755673   1.90413    1.68178    0.413856  -0.70061  
C -3.23016    0.278989   2.37785    0.0151771 -0.964256  -0.5368   
C -1.99576    0.555008   1.8036    -0.271879  -0.864885  -0.128256 
C -1.48632   -0.230196   0.779187  -1.25618   -0.957966  -0.66158  
C -0.272662  -0.136333  -0.0150799  1.43628    1.41604   -0.336275 
C  0.0691754  0.918436  -0.787705  -1.55441    1.30813    0.909401 
C  1.19252    1.1953    -1.63783    1.30857   -1.95284   -0.637512 
C  1.97718    2.34064   -1.80671   -0.839204   0.579158   1.03739  
C  3.09848    2.33365   -2.59934   -0.160817  -0.323537  -0.571945 
C  3.44293    1.17058   -3.26149   -0.681985  -0.940577   0.24107  
N  4.60425    1.16589   -4.05909    1.16688    0.405695  -1.63115  
O  5.5266     0.454872  -3.7073    -0.218596   0.0297122 -0.0796305
O  4.62736    1.86895   -5.07601   -0.162961  -0.617948   1.27766  
C  2.71034   -0.024352  -3.11976    0.0662885  1.17683    0.324441 
C  1.57275    0.0360122 -2.33722    0.63243   -0.668011  -0.445707 
C -2.31987   -1.29134    0.338836   0.424413   0.74574    0.161459 
C -3.57651   -1.50846    0.817616  -0.324021  -0.190608   0.511171 
H -7.08789    0.1425     2.49603    0.354355  -0.494799   0.131247 
H -5.56431    0.984522   2.63588   -0.172874   0.0246682  0.238753 
H -6.19517    0.063332   4.05441    0.201742  -0.10989   -0.755076 
H -5.18079   -2.45965    3.90202   -0.101591  -0.192904   0.195209 
H -6.70744   -2.47136    2.96542    0.0113609  0.222468   0.0757413
H -5.23857   -3.07225    2.23383    0.119602  -0.133572   0.0808838
H -3.4663     0.779445   3.28795   -0.328828   0.398435   0.282275 
H -1.39162    1.25565    2.30716    0.626869   0.882415   0.137818 
H  0.438351  -0.953305   0.088409  -0.15716   -0.0211467 -0.091617 
H -0.604692   1.77188   -0.898363  -0.432041  -0.192491   0.686138 
H  1.72731    3.24847   -1.24204    0.0508012 -0.408221  -0.266711 
H  3.73645    3.17445   -2.79321   -0.122959   0.417957   0.283174 
H  3.03789   -0.930703  -3.58573    0.0439161 -0.136111  -0.209957 
H  0.985214  -0.881934  -2.24737    0.141387   0.470324   0.0606477
H -1.9749    -1.91285   -0.455395   0.257937  -0.279722  -0.418725 
H -4.14612   -2.3127     0.360015  -0.0954589  0.176223   0.305516 
36
Energy=-233.329263609 Properties=species:S:1:pos:R:3:forces:R:3
C -6.59372  -1.23353   0.778008  -1.04315     0.242593   0.543236 
N -5.57329  -2.1117    0.286863  -0.629951    0.996113  -0.0797445
C -5.81159  -3.52001   0.356264  -0.0299837  -0.242397  -0.0190775
C -4.31476  -1.61493   0.239892   1.75271     0.58341   -0.195047 
C -3.80788  -0.664786  1.15902    0.345726   -0.558169  -0.654554 
C -2.52586  -0.139997  1.05555   -0.655457   -0.946053  -0.136213 
C -1.64124  -0.586335  0.0840921 -0.230879   -0.831206  -0.787456 
C -0.283259 -0.144376 -0.107331   0.280423    0.53252    0.443219 
C  0.201183  1.03216   0.348107  -1.1061     -0.594474   0.43732  
C  1.47684   1.57246   0.0408688  1.16992     0.786561  -0.223332 
C  2.64737   0.81982  -0.0984855 -0.322798   -0.991784  -0.184603 
C  3.84054   1.40367  -0.446478   0.0638303   0.441936   0.0284689
C  3.88511   2.77119  -0.640706  -1.17398     0.559268  -0.211433 
N  5.10686   3.36627  -1.01227    1.66221     0.4534    -1.19056  
O  5.67566   4.04385  -0.177178  -0.179395   -0.016869  -0.170954 
O  5.54703   3.16483  -2.1501    -0.639941    0.0564072  1.30127  
C  2.74066   3.58623  -0.537881   0.388974   -1.23624    0.287331 
C  1.56826   2.9619   -0.15603   -0.157231    0.56803   -0.046801 
C -2.14444  -1.56973  -0.807236   0.378247    0.782184   0.313206 
C -3.43148  -2.01534  -0.786128  -0.256117   -0.326717   0.288566 
H -6.79027  -1.33681   1.86461    0.242256    0.091637  -0.123825 
H -7.51251  -1.57488   0.292493  -0.192647    0.350313  -0.0653482
H -6.45586  -0.137381  0.567971   0.251152   -1.24202   -0.0413394
H -6.87447  -3.70726   0.531951   0.218716   -0.0136765 -0.133862 
H -5.48589  -4.02424  -0.554048  -0.146358    0.0293608 -0.127176 
H -5.23352  -3.94661   1.17342    0.00531211 -0.258588   0.31055  
H -4.35646  -0.438345  2.04349   -0.514999    0.288473   0.216791 
H -2.19953   0.459519  1.85777    0.381275    0.797583   0.542038 
H  0.373468 -0.780172 -0.697386  -0.263858    0.132913  -0.0362021
H -0.416303  1.68927   0.965859  -0.0636497  -0.229002  -0.382887 
H  2.59784  -0.271606  0.0100571  0.0279346   0.550061   0.0962686
H  4.78085   0.897488 -0.552027  -0.0217132  -0.51481    0.0212699
H  2.78602   4.63172  -0.763254   0.0436092   0.215907   0.063709 
H  0.683543  3.59541  -0.0472128  0.197004   -0.397717  -0.0319908
H -1.50403  -1.93256  -1.57816    0.417312   -0.136307  -0.37034  
H -3.72066  -2.72322  -1.5581    -0.198399    0.077357   0.319504 
36
Energy=-233.15282613 Properties=species:S:1:pos:R:3:forces:R:3
C  2.99595  -0.737844  -3.71364    0.964225   -0.802487  -0.405742  
N  2.72413   0.422113  -2.91734   -0.224597   -0.612602  -0.474798  
C  3.81476   1.28266   -2.57849    0.0986754   0.28014   -0.179877  
C  1.59645   0.403919  -2.1684    -1.70894    -0.0299596  0.928906  
C  1.06028  -0.766786  -1.57979   -0.252736    0.966997  -0.00101483
C -0.124767 -0.759393  -0.855017   1.15557     0.641797  -0.029394  
C -0.805972  0.422436  -0.600605   0.914954    0.993738   0.47896   
C -1.91192   0.546921   0.331744  -0.63185    -0.534415  -0.626506  
C -2.20828  -0.215376   1.40757    0.903625   -0.504465  -1.44131   
C -3.50439  -0.33509    1.97967   -0.639208    0.67633    1.43273   
C -4.71765  -0.0805823  1.33217    0.212562    0.0326463 -1.07485   
C -5.91593  -0.142422   1.99996    0.0755419   0.227954   0.404316  
C -5.91573  -0.44184    3.34909    0.937274   -0.571197   0.728421  
N -7.14777  -0.516502   4.02831   -1.16003    -0.836897   1.00534   
O -7.91117   0.4227     3.90529   -0.0227731  -0.0832283 -0.10214   
O -7.39943  -1.52349    4.70033    0.517358    1.05233   -0.618061  
C -4.73321  -0.72996    4.05851   -0.257392    0.135787  -1.2115    
C -3.54823  -0.626319   3.35478   -0.0385882  -0.494961   0.678014  
C -0.238383  1.5973    -1.15942   -0.931081   -0.727633   0.0698189 
C  0.862516  1.59211   -1.96161    0.463825   -0.0717387 -0.0104981 
H  2.71469  -1.70226   -3.24375   -0.0697983   0.58515   -0.210382  
H  4.08665  -0.769779  -3.78971    0.00416942 -0.242573  -0.472978  
H  2.55817  -0.732726  -4.74949    0.211915    0.336442   0.916345  
H  4.05842   1.91524   -3.43646    0.160085    0.148957   0.0886806 
H  3.58435   1.89945   -1.70931   -0.192128    0.0190155 -0.178385  
H  4.68562   0.685617  -2.31569    0.305677   -0.0718781  0.0106419 
H  1.63777  -1.66154   -1.55912    0.134002   -0.485447  -0.28138   
H -0.37078  -1.65119   -0.35138   -0.566328   -0.833621   0.327504  
H -2.65564   1.26031   -0.0170314 -0.00129638  0.0723516  0.280435  
H -1.4802   -0.926356   1.80646   -0.021672    0.359241  -0.159349  
H -4.71742   0.110075   0.250927   0.036331   -0.0302832  0.533344  
H -6.88179   0.0591219  1.57802   -0.0221639   0.0660231 -0.484074  
H -4.76532  -1.02943    5.08572   -0.0530387   0.0684192  0.230416  
H -2.62565  -0.821275   3.90862   -0.227844    0.121037  -0.364924  
H -0.734987  2.52697   -1.00075   -0.320715    0.463678   0.199768  
H  1.16909   2.54517   -2.3839     0.246392   -0.314643   0.0135183 
36
Energy=-232.639494209 Properties=species:S:1:pos:R:3:forces:R:3
C  0.1866      4.57303   3.50931   -0.0262587   0.00558541  1.0321   
N  0.0298806   4.28765   2.1145     0.509552    1.04969     1.00201  
C -0.374401    5.38297   1.28881   -0.133714    0.183815   -0.416159 
C -0.204464    3.0064    1.7452    -0.234613   -1.758      -0.448568 
C -0.91055     2.07324   2.54216    0.556344    0.139014   -0.920889 
C -1.09402     0.752031  2.1543    -0.0274695   0.280803   -0.778856 
C -0.660331    0.297883  0.916907   0.174858    1.32215    -3.51524  
C -0.991106   -0.870218  0.0341252 -0.407054   -1.0774      2.37938  
C -1.42698    -1.14584  -1.21503   -0.155164    2.41388     1.61606  
C -1.96641    -2.39139  -1.65002    0.839408   -1.6936     -0.665781 
C -2.8615     -3.22072  -0.966619  -0.357431    0.735392    0.825741 
C -3.21515    -4.45434  -1.45524    0.312787   -0.00505018 -0.126299 
C -2.65318    -4.89141  -2.63971    0.643603    0.503079   -0.994306 
N -3.02853    -6.1528   -3.14253   -0.00923183 -0.858152   -1.16361  
O -3.62274    -6.90094  -2.38938   -0.0395713  -0.176537   -0.0941081
O -2.74968    -6.43533  -4.31359   -0.197069    0.330764    1.15737  
C -1.76194    -4.09948  -3.39016   -0.595875    0.271793    1.00457  
C -1.41029    -2.87855  -2.8463    -0.02112    -0.120794   -0.876357 
C  0.00972986  1.25167   0.106948   0.0973824  -0.0460981   0.764342 
C  0.292136    2.51977   0.516462  -0.0269826   0.566078    0.109879 
H  0.800989    5.47487   3.70731   -0.408373   -0.289288   -0.46938  
H  0.760014    3.74366   3.93329   -0.219461   -0.011224    0.193197 
H -0.770072    4.68886   4.08899    0.538099   -0.064241   -0.441071 
H -0.339914    6.31269   1.86332    0.0632286  -0.191519   -0.202174 
H  0.253454    5.46541   0.401112   0.166138    0.139143   -0.0040274
H -1.3909      5.21693   0.93799   -0.351541    0.177546   -0.0969695
H -1.44619     2.40743   3.40001    0.0751773   0.15616     0.573506 
H -1.74002     0.174105  2.75276   -0.435656   -0.807221    0.595758 
H -0.831706   -1.69905   0.720657  -0.504338   -0.886169   -0.362185 
H -1.57566    -0.345465 -1.94442    0.272087    0.0026754   0.208264 
H -3.34165    -2.85056  -0.0512592  0.352298   -0.155294   -0.366817 
H -3.8768     -5.15268  -0.979759  -0.245531    0.149899    0.364263 
H -1.39597    -4.43038  -4.34014    0.145152   -0.193986   -0.101406 
H -0.696615   -2.27268  -3.41154   -0.264649   -0.0726974   0.355462 
H  0.37213     0.943705 -0.846943   0.105735   -0.188215   -0.455139 
H  0.866076    3.14149  -0.165231  -0.190746    0.168013    0.317439 
36
Energy=-232.570060184 Properties=species:S:1:pos:R:3:forces:R:3
C -1.23227    5.45528   2.01436  -0.726227   0.698602   0.793487 
N -0.908159   4.83265   0.765618  0.855716   0.540265   0.97082  
C -0.724816   5.69798  -0.358021  0.127566   0.0261466 -0.320777 
C -1.22133    3.52561   0.60293  -0.369164  -1.86232   -0.0812455
C -2.35633    2.90921   1.18287   0.798379  -0.0261848 -0.810817 
C -2.6244     1.55429   1.03443   0.357785   0.0533005 -0.932619 
C -1.8289     0.746181  0.234664  2.24918    0.341811  -0.501007 
C -1.75444   -0.669382 -0.182485 -1.45627   -1.47885    1.07558  
C -0.947283  -1.66161   0.253782  1.86499    2.0798     0.205465 
C -0.772769  -3.02312  -0.178643 -2.20635   -0.877104  -1.00711  
C  0.321233  -3.7602   -0.643298  0.893257   1.00924    0.618066 
C  0.187895  -5.0638   -1.05374  -0.347265   0.157433  -0.0675148
C -1.06343   -5.64966  -1.02603  -1.16739    0.252766   0.520838 
N -1.19204   -6.99106  -1.43703  -0.89797   -1.1653    -0.0628044
O -0.206205  -7.5306   -1.90291  -0.0811448 -0.20262   -0.0713271
O -2.28374   -7.55505  -1.29886   1.06807    0.625826  -0.148545 
C -2.20373   -4.97293  -0.550233  1.07847    0.299977  -0.109108 
C -2.02967   -3.65388  -0.176116 -0.776506  -0.910774  -0.0565534
C -0.716859   1.38208  -0.37667  -0.366153  -0.130851   0.750266 
C -0.379423   2.68305  -0.155036 -0.162833   0.727442  -0.185002 
H -1.21522    4.78176   2.89532   0.352218   0.0593839 -0.742019 
H -2.27581    5.76947   1.92092  -0.259424   0.59497    0.454146 
H -0.602961   6.35176   2.26924  -0.387348  -0.883771  -0.530145 
H -1.0475     6.71129  -0.103621  0.1127    -0.145786  -0.0894905
H  0.313775   5.7058   -0.690088  0.208322   0.21873    0.0278751
H -1.31739    5.33348  -1.19462  -0.169976   0.0580992 -0.176668 
H -3.11421    3.50903   1.63044  -0.134752   0.301924   0.512998 
H -3.55612    1.21953   1.394    -0.72603   -0.609591   0.603084 
H -2.58606   -0.928432 -0.834398  0.169347  -0.231822  -0.283015 
H -0.115756  -1.44886   0.930546 -0.186622   0.727419   0.109312 
H  1.32095   -3.30695  -0.61907  -0.466052  -0.117902  -0.115279 
H  0.973275  -5.68457  -1.44023   0.434534   0.18398    0.0275443
H -3.14787   -5.47116  -0.471192 -0.173296  -0.142133  -0.130574 
H -2.91784   -3.11599   0.166996  0.476288  -0.0937183 -0.0800131
H -0.0702292  0.796993 -0.989558  0.289836  -0.337688  -0.307423 
H  0.529872   3.0438   -0.628002 -0.275895   0.259296   0.139571 
36
Energy=-232.225044996 Properties=species:S:1:pos:R:3:forces:R:3
C -2.54105   5.69882  -0.229794  -0.47401    1.06785    -0.424788  
N -1.38565   4.8926    0.0322976 -1.03767    0.736571    0.0471187 
C -0.106436  5.53151   0.0125032  0.361831  -0.140354    0.100019  
C -1.50956   3.55996  -0.171689  -0.256264  -2.00619    -0.1537    
C -2.32885   2.9893   -1.17548    0.862168  -0.33745     0.748714  
C -2.47007   1.61589  -1.3288     0.940824  -0.155629    0.122083  
C -1.74415   0.725919 -0.550032   1.83857   -0.421804    2.89446   
C -1.4586   -0.73584  -0.411595  -1.66332   -0.543996   -1.6627    
C -1.283    -1.58423   0.625587   0.893327   2.95406    -0.230493  
C -0.909121 -2.96418   0.571956  -0.829141  -2.00468    -0.882862  
C  0.297359 -3.55582   0.184161   0.504186   1.22908     0.140056  
C  0.429586 -4.91876   0.0815555 -0.403498  -0.340631    0.113687  
C -0.665025 -5.71939   0.347335  -0.900567   0.559886    0.682271  
N -0.523061 -7.11813   0.256623   0.760473  -1.82624     0.339833  
O -1.22172  -7.70026  -0.551476  -0.0130624  0.0947331   0.229603  
O  0.304022 -7.68192   0.982606  -0.822914   0.852402   -0.807941  
C -1.90331  -5.19183   0.763231   1.16365    0.281861   -0.441176  
C -2.00059  -3.81451   0.823553  -0.359687  -0.403375    0.414747  
C -0.893428  1.30782   0.425872  -0.797687   0.500163   -0.0946657 
C -0.825146  2.64786   0.660704   0.287502   0.642233   -0.170289  
H -3.04465   5.48713  -1.19497    0.179725  -0.0963628   0.432622  
H -2.1488    6.71452  -0.334271  -0.507912   0.167774    0.197684  
H -3.3346    5.69455   0.56703    0.863477  -0.24841    -0.466893  
H -0.195394  6.52879  -0.426977   0.180407  -0.137523    0.12876   
H  0.321936  5.59783   1.01305    0.0281959  0.233005    0.186442  
H  0.583626  4.9382   -0.583909   0.168112  -0.00867132 -0.175294  
H -2.74577   3.60912  -1.93476   -0.447456   0.292528   -0.136178  
H -2.99707   1.292    -2.18134   -0.788412  -0.524636   -0.629615  
H -1.56158  -1.15475  -1.4104     0.258823  -0.675795    0.00791621
H -1.20079  -1.20727   1.64826   -0.372107   0.20463    -0.150203  
H  1.17694  -2.91952   0.0201172 -0.473298  -0.236004   -0.0708467 
H  1.31317  -5.44301  -0.228274   0.421012   0.295546   -0.0286162 
H -2.71478  -5.83594   1.03253   -0.186417  -0.151068   -0.085209  
H -2.96851  -3.39969   1.11843    0.443384   0.0420053  -0.116617  
H -0.326219  0.661912  1.05608    0.287339  -0.191577    0.221495  
H -0.185498  2.97327   1.47656   -0.109579   0.296075   -0.279428  
36
Energy=-232.937416475 Properties=species:S:1:pos:R:3:forces:R:3
C -3.7226    -3.65339   3.38845    2.29612   -0.841539 -0.0754586 
N -3.89841   -3.56048   1.95689   -0.703145  -2.33097   0.355759  
C -5.29256   -3.82299   1.65418   -0.0655274  0.189434  0.225881  
C -3.19773   -2.60963   1.24815    0.86002    1.85783  -0.57822   
C -3.47301   -1.19786   1.31754   -0.0360828 -0.787658 -0.412415  
C -2.61667   -0.273722  0.729749  -0.553484  -0.288137  0.494335  
C -1.51806   -0.725372 -0.0173448 -0.386829   0.853335 -0.269765  
C -0.605875   0.183834 -0.678879  -0.869608   0.86237   0.541443  
C -0.563016   1.5242   -0.483831   0.969398  -0.933406 -0.851305  
C  0.414032   2.36943  -1.15274   -0.800344   0.988181  0.977533  
C  1.54132    1.93273  -1.8133     0.546175   0.372698 -0.721323  
C  2.46701    2.81806  -2.33114    0.645458   0.232748 -0.245379  
C  2.28595    4.20002  -2.23707   -0.598391  -0.837227  0.294795  
N  3.21164    5.12125  -2.77295    1.55161   -0.224337 -0.328482  
O  4.29892    4.71321  -3.20732   -1.31145    0.104407  0.422365  
O  2.91447    6.29447  -2.73591   -0.13955    0.397529 -0.0905189 
C  1.15101    4.65638  -1.57013   -0.0183695 -0.624007  0.0721321 
C  0.275816   3.76062  -0.99935   -0.469088   0.445222  0.220417  
C -1.34813   -2.08361  -0.221289   0.236671  -0.141389  0.596018  
C -2.1026    -3.01379   0.46572   -0.120278   0.499296  0.376096  
H -2.64673   -3.50625   3.62715   -0.39947   -0.264242 -0.0992539 
H -4.05303   -4.59754   3.89517    0.138058   0.775672 -0.936252  
H -4.21361   -2.81116   3.71637   -1.32844    1.73558   1.97152   
H -5.30697   -4.65251   0.977717  -0.318942  -0.752726 -0.394755  
H -5.86788   -4.06897   2.57511    0.359495   0.252235 -0.742951  
H -5.73798   -2.99129   1.13724   -0.44733    0.532978 -0.110268  
H -4.40685   -0.860102  1.78931    0.638159  -0.175789 -0.00247243
H -2.8082     0.798047  0.888933   0.123123  -0.67969  -0.20525   
H -0.0103791 -0.274187 -1.42916    0.567994  -0.20656  -0.329671  
H -1.21022    2.00865   0.209057  -0.245877   0.195912  0.270955  
H  1.64075    0.896178 -1.97632    0.455818  -0.880525 -0.0853122 
H  3.40536    2.53259  -2.80579   -0.375368  -0.375242  0.0514922 
H  0.988973   5.694    -1.4854    -0.134667   0.94301   0.119798  
H -0.561758   4.16668  -0.415399   0.343961  -0.280935 -0.361985  
H -0.491032  -2.39789  -0.789591   0.0486043 -0.190585 -0.211811  
H -1.74277   -4.0225    0.426269  -0.458425  -0.423472  0.0623127 
36
Energy=-232.066059387 Properties=species:S:1:pos:R:3:forces:R:3
C -0.174662  -1.33768    -5.19977  -1.01099    -0.888552  -1.26831  
N -1.43622   -0.741244   -4.81559   0.183413   -0.602104  -1.99984  
C -2.51141   -1.31908    -5.59963  -0.225709    0.487429   0.397679 
C -1.60341   -0.462093   -3.47713  -0.318556   -0.180692   2.48336  
C -1.76403   -1.47305    -2.46428  -0.249443    0.681815  -0.709623 
C -1.73968   -1.14147    -1.11435   0.172797   -0.315983  -0.641418 
C -1.64727    0.206072   -0.733991 -0.0771059  -1.33612    0.0942143
C -1.64146    0.532843    0.679473  0.924973   -0.391698   1.98343  
C -0.868783  -0.00610735  1.65362   0.0546373  -1.00967    0.16637  
C -0.608715   0.195227    3.13347  -1.84799     3.14916   -1.57004  
C -1.14294   -0.456674    4.22318   0.300586   -0.0935255  0.271376 
C -1.20937    0.143036    5.46608   0.00105765  0.403584   0.963111 
C -0.707371   1.42848     5.68303   0.219596   -0.379406  -1.41415  
N -0.770756   2.07553     6.93646   1.12578     0.358545   1.66303  
O  0.273564   2.51964     7.43597  -1.14483    -0.426315  -1.09532  
O -1.83851    2.10314     7.50679  -0.289313   -0.058893  -0.0620734
C -0.165496   2.1007      4.58957   0.0871187  -0.645751   0.132261 
C -0.171522   1.51529     3.34402   0.511674    0.434089  -0.118667 
C -1.65924    1.18878    -1.70838   0.53345    -0.0883562  0.278349 
C -1.54273    0.874654   -3.04786   0.118306   -0.7042     0.179907 
H -0.184826  -1.37708    -6.31084   0.0746788  -0.137682   0.538674 
H  0.0940537 -2.36154    -4.82979  -0.420881    0.68067    0.0730791
H  0.503026  -0.609436   -4.93831   2.18856     1.10302    0.760155 
H -3.40475   -1.17996    -5.02647  -0.87339     0.193702   0.0399408
H -2.61446   -0.831211   -6.5951    0.220278   -0.258719   0.645242 
H -2.37243   -2.38037    -5.70782   0.0444072  -0.644471  -0.347307 
H -1.97041   -2.50786    -2.77297   0.388014    0.526061   0.128725 
H -1.7666    -1.95288    -0.371659 -0.0582629   0.611499  -0.31945  
H -2.38562    1.25296     0.91391  -0.319736    0.791659   0.508089 
H -0.173174  -0.78542     1.44755   0.440284   -0.705439  -1.23364  
H -1.43579   -1.46111     4.0958   -0.61761    -0.881481   0.0310062
H -1.67655   -0.296944    6.34668   0.095567   -0.374758  -0.45579  
H  0.221375   3.0713      4.72506   0.313573    0.920101   0.0965833
H  0.192839   2.11317     2.49715  -0.205171   -0.399305   0.39414  
H -1.5769     2.21101    -1.38494  -0.112829    0.257689  -0.0283598
H -1.32057    1.69648    -3.69884  -0.226919   -0.0759009 -0.564734 
36
Energy=-232.536839855 Properties=species:S:1:pos:R:3:forces:R:3
C -6.04288   -0.244881   2.60238   -0.118148   1.69953   -1.26659   
N -5.67574   -1.19919    1.57769   -0.349278  -0.469405   0.82592   
C -6.82932   -1.61789    0.803736   0.73469   -0.355374  -0.239738  
C -4.4494    -1.0151     0.978049   1.87249    0.742803  -1.47856   
C -4.16705    0.0459138  0.0462593 -0.254793  -0.90245    0.320667  
C -2.86737    0.294615  -0.380137  -0.728586   0.13014    0.328262  
C -1.82905   -0.554499   0.032124  -0.672319   0.917635  -0.925983  
C -0.48146   -0.294987  -0.437217   0.335807   1.0457     0.168511  
C  0.177122   0.889295  -0.451512   0.0244709 -2.34342    0.759517  
C  1.61609    0.946988  -0.711751  -0.360302   1.74174   -1.29054   
C  2.65903    0.198301  -0.212174   0.221285  -0.283449  -0.332575  
C  3.96751    0.43758   -0.585661   0.878769   0.25122    0.00486174
C  4.2908     1.4304    -1.51368   -1.06948   -0.393323   0.640511  
N  5.62187    1.6765    -1.91431    1.56947    0.216734   0.745257  
O  6.54777    1.52959   -1.10285   -1.36916   -0.154864  -0.716249  
O  5.79203    2.07887   -3.04359   -0.02794    0.0839806 -0.338176  
C  3.24627    2.19677   -2.0263    -0.0684799 -0.371932   0.358989  
C  1.95727    1.99118   -1.58998   -0.0646647  0.514418  -0.316936  
C -2.12701   -1.6706     0.79424    0.259752   0.419      0.309885  
C -3.38211   -1.85483    1.33943   -0.13857    0.681661  -0.230661  
H -6.88089    0.358637   2.19054    0.364904   0.380285   0.347979  
H -5.28777    0.470553   3.02111   -0.311904  -1.08265   -0.646691  
H -6.45274   -0.875433   3.30408   -0.849667  -0.816426   2.41771   
H -6.68477   -1.20619   -0.173777  -0.232951  -0.0691273 -1.11125   
H -6.91985   -2.72595    0.743752   0.122973   0.672781   0.134769  
H -7.73176   -1.18234    1.19521   -0.359239  -0.139819   0.279292  
H -5.00393    0.620703  -0.375582   0.460497  -0.129498   0.460225  
H -2.67974    1.17433   -1.01387    0.0328238 -0.619035   0.302775  
H -0.0374265 -1.16728   -0.848613   0.808574  -0.568182  -0.00633017
H -0.283474   1.78849   -0.115405  -0.258704   0.407058   0.0863048 
H  2.41986   -0.615874   0.412971  -0.0316041 -0.708644   0.758288  
H  4.8367    -0.0775328 -0.177654  -0.500223  -0.229092   0.0959031 
H  3.46156    2.95188   -2.72884    0.203252   0.719431  -0.631735  
H  1.17806    2.6712    -1.9612     0.338403  -0.459934   0.160351  
H -1.30802   -2.29561    1.10242    0.0914521 -0.267743   0.00520065
H -3.45099   -2.6065     2.1002    -0.553601  -0.259734   0.0208285 
36
Energy=-231.880047586 Properties=species:S:1:pos:R:3:forces:R:3
C -6.48568   -0.256742  1.4711   -1.11863   -1.57743    0.243325 
N -5.45754   -1.04942   2.11112  -1.59897   -0.475258   0.836233 
C -5.99246   -2.31739   2.57023   0.435298  -0.196967  -0.972393 
C -4.20268   -1.00103   1.54511   2.08162   -0.198497  -1.54638  
C -3.87677   -1.59228   0.273143 -0.114195   0.0125522  1.0239   
C -2.64898   -1.35092  -0.332766 -0.762965  -0.324977   0.347057 
C -1.6798    -0.594631  0.343836 -0.72522   -0.211533  -1.46784  
C -0.46936   -0.28696  -0.424634  0.732429   1.50767    0.450251 
C  0.0343544  0.943753 -0.685543  0.628046  -0.729934   2.75954  
C  1.48016    1.27305  -0.898716 -1.05138   -0.913798  -3.08974  
C  2.55222    1.79142  -0.206024 -0.328879  -0.325723   0.0878848
C  3.76695    2.02742  -0.820517  0.931186   0.288755  -0.692822 
C  3.97438    1.72039  -2.16741  -1.5828    -0.401273   0.663671 
N  5.19916    1.95157  -2.83073   2.35554   -0.731568  -0.13791  
O  6.01247    1.02043  -2.92478  -1.39718    0.945997   0.126765 
O  5.43247    3.07333  -3.22236  -0.269225   0.0830254 -0.0429319
C  2.89844    1.19693  -2.88118   0.201591   0.250171   0.46201  
C  1.67565    1.03428  -2.27087   0.351274  -0.205502  -0.665063 
C -1.93301   -0.165893  1.6351    0.119259   0.689002  -0.637847 
C -3.19008   -0.275574  2.19564  -0.273904  -0.400807  -0.629514 
H -7.39809   -0.386808  2.09295   0.322816   0.143544  -0.512903 
H -6.77182   -0.465063  0.407099  0.511065  -0.0203641  0.611335 
H -6.15499    0.703706  1.63283   0.439263   2.48541   -0.363365 
H -6.95068   -2.09618   2.99309  -0.605585  -0.148207   0.187456 
H -6.10195   -3.03618   1.72706  -0.0456784  0.0248841  0.481452 
H -5.39458   -2.74163   3.35758   0.528505  -0.206961   0.100808 
H -4.58933   -2.29171  -0.187041  0.236232   0.625393   0.127267 
H -2.47647   -1.73963  -1.34758   0.0442574  0.263611   0.614973 
H  0.0554052 -1.16138  -0.720137  0.739007  -0.494333  -0.147878 
H -0.514543   1.82959  -0.467199 -0.68518    0.377528   0.396383 
H  2.4389     1.93613   0.831814  0.0521787  0.390005   0.982221 
H  4.62796    2.49309  -0.341871 -0.471436  -0.20046    0.404872 
H  3.02736    0.955324 -3.89858   0.0787074 -0.204304  -0.967335 
H  0.83599    0.69395  -2.89261   0.476012   0.0986296  0.385633 
H -1.17435    0.419969  2.12248   0.158228   0.0490026  0.200194 
H -3.34948    0.292215  3.09047  -0.391286  -0.267284   0.380691 
36
Energy=-232.12804451 Properties=species:S:1:pos:R:3:forces:R:3
C -3.76868   -4.03937  -2.72624   -1.78939   -0.331673  -0.376253 
N -4.27824   -3.3474   -1.56278   -1.86181   -0.92808   -0.743195 
C -5.16432   -4.23027  -0.827483   0.301249   0.813722   0.94057  
C -3.42312   -2.5      -0.893422   1.82812    0.836243   1.37198  
C -2.2889    -2.95008  -0.128774  -0.935282   0.276884  -0.0520227
C -1.35705   -2.04493   0.366391  -0.485515  -0.657576  -0.122272 
C -1.57076   -0.668523  0.196367   1.66456   -0.491984  -0.20253  
C -0.456235   0.223111  0.560505  -1.02161    1.22437   -0.478931 
C -0.289559   1.46825   0.0522594 -1.96835    0.681867   1.78432  
C  0.330713   2.64378   0.750671   2.57502   -1.98841   -1.32032  
C -0.0321979  3.82533   1.359     -0.16805   -0.238363   0.094658 
C  0.911241   4.7271    1.81245    0.543265   0.610422   0.202191 
C  2.27947    4.46704   1.70405   -0.98345   -0.685157  -0.273104 
N  3.26097    5.3662    2.17409   -0.0673131  1.66211    0.472257 
O  2.90899    6.43007   2.70479    0.0773264 -1.33425   -0.541716 
O  4.42122    5.07402   1.98811    0.302383  -0.130619   0.0659682
C  2.66147    3.27647   1.08942   -0.414679   0.145034  -0.0347716
C  1.70924    2.42292   0.580653   1.02555    0.0467573  0.212931 
C -2.74373   -0.231536 -0.393942   0.482032   0.123718  -0.536872 
C -3.60888   -1.11213  -1.01242    0.405526  -0.501785   0.264794 
H -4.46324   -3.8079   -3.56298    0.172672  -0.374725   0.204406 
H -3.65879   -5.15432  -2.67955    0.0618347  0.85777    0.366792 
H -2.89085   -3.54263  -2.92781    2.29908    0.53123   -0.858116 
H -4.55509   -5.05951  -0.532316   0.1575    -1.01952    0.780002 
H -5.59983   -3.73562   0.0698741  0.279838  -0.256823  -0.675876 
H -5.94039   -4.62321  -1.46047   -0.388584   0.217473  -0.326149 
H -2.20095   -4.01865   0.114385   0.0841244  0.539133  -0.416054 
H -0.454131  -2.43475   0.859833  -0.496153   0.357578  -0.253022 
H  0.171901  -0.133385  1.33875    0.347531  -0.0323294  0.652471 
H -0.857649   1.81238  -0.779913  -0.66856   -0.126571  -0.56495  
H -1.05853    3.98884   1.53452   -0.969267   0.445369   0.0928105
H  0.685564   5.70256   2.24238   -0.424316  -0.384225  -0.0249877
H  3.68712    3.05448   0.995312   0.962021  -0.174196  -0.113816 
H  2.05847    1.53585   0.0342433 -0.212706   0.439644   0.385955 
H -2.87281    0.828698 -0.518779  -0.190149   0.177102   0.035871 
H -4.35322   -0.665747 -1.64109   -0.524441  -0.330131  -0.0130289
36
Energy=-231.740712113 Properties=species:S:1:pos:R:3:forces:R:3
C -5.95053   2.80832   -0.526382  -1.55846    0.26293     0.995034  
N -5.77837   1.69947    0.386531  -1.83213    0.965328    0.712134  
C -7.04289   1.00781    0.553457   0.789102  -0.905548    0.361114  
C -4.59831   0.992508   0.315623   1.81818   -1.52165    -0.75412   
C -4.24217   0.141491  -0.790107  -0.420312   0.219947    0.896102  
C -2.96416  -0.395688  -0.894876  -0.828197   0.163016    0.00294984
C -2.03583  -0.179779   0.135007  -0.185911   0.00336163 -1.56203   
C -0.684128 -0.685662  -0.118444   1.471      0.78174     0.648503  
C  0.459682  0.0380697 -0.184515   0.71014    1.47374     2.39386   
C  1.9108   -0.292657   0.143766  -2.30834   -2.8785     -2.87322   
C  3.07828   0.286266   0.590634  -0.249802   0.12538     0.21964   
C  4.29706  -0.353236   0.470374   0.746863  -0.346984   -0.120032  
C  4.39771  -1.63259   -0.0814863 -1.15792    0.354095   -0.183687  
N  5.63351  -2.29897   -0.232079   0.485552  -1.55473     0.299229  
O  5.64286  -3.51834   -0.456582  -0.357268   1.46991     0.056532  
O  6.64225  -1.65314   -0.0546274  0.343221   0.285403   -0.0816083 
C  3.22524  -2.22997   -0.539302  -0.0854252  0.350287    0.181062  
C  2.03057  -1.54961   -0.475707   0.746996  -1.28604    -0.114071  
C -2.43133   0.499725   1.27393    0.689837   0.425224   -0.493114  
C -3.64468   1.15586    1.33482   -0.232189  -0.288359   -0.689323  
H -6.33504   3.65731    0.0798252 -0.107778  -0.256945   -0.377995  
H -6.63894   2.68222   -1.4025     0.608829  -0.307887    0.551639  
H -4.98473   3.0477    -0.786923   1.97365    0.860773   -1.23877   
H -7.26495   0.589873  -0.406717  -0.685905  -0.852387   -0.696713  
H -6.98297   0.201071   1.31842    0.021467   0.615995   -0.469922  
H -7.83731   1.69507    0.785689  -0.0736127  0.371947    0.387984  
H -5.01547  -0.131634  -1.5223     0.484837   0.420095    0.24843   
H -2.7019   -0.958914  -1.80301   -0.0288927  0.286038    0.601166  
H -0.66016  -1.74496   -0.186515   0.177784  -0.846543    0.196693  
H  0.446956  1.10265   -0.197139  -0.985251   0.972671    0.0640013 
H  3.00361   1.20796    1.0964     0.190615   1.02086     0.35316   
H  5.25829   0.0793814  0.746397  -0.484203   0.262946    0.212202  
H  3.27203  -3.19517   -0.959169   0.105296  -0.884953   -0.450915  
H  1.14677  -2.02718   -0.920934   0.71471    0.217653    0.289469  
H -1.69376   0.657478   2.04038    0.0776206 -0.0131332   0.244248  
H -3.75877   1.84435    2.14814   -0.574108   0.0343201   0.190372  
36
Energy=-232.422894278 Properties=species:S:1:pos:R:3:forces:R:3
C  1.37175    0.91504   4.82658  -2.06071   -0.239298  -0.950701   
N  1.95138    0.087411  3.79116   1.17181    0.825293   0.348732   
C  2.74078   -0.994809  4.34846  -1.01388   -0.438121  -0.356663   
C  1.20949   -0.123448  2.64989  -1.65527   -0.611405  -1.74907    
C  0.0522653 -0.978804  2.59608   1.06064    0.272057  -0.0342827  
C -0.763891  -1.00583   1.47091   0.277265   0.060398   0.669404   
C -0.406834  -0.258027  0.338493 -0.592512  -0.567918   0.956335   
C -1.30713   -0.315604 -0.80268  -1.34276    0.648879  -0.414325   
C -2.53104    0.249882 -0.939496  0.626878  -1.06064   -1.20751e-05
C -3.392      0.20289  -2.12365   0.574774   1.25513   -0.149432   
C -3.25751   -0.738985 -3.11996  -0.560825  -0.179642  -0.601558   
C -3.90492   -0.60835  -4.33349  -0.334547   0.0831286 -0.931288   
C -4.75311    0.470399 -4.59483   1.12845   -0.197494   1.21586    
N -5.42168    0.607092 -5.83071   0.0350775  0.758173  -2.06948    
O -4.7876     0.913633 -6.85116  -0.421725  -0.625374   1.59347    
O -6.62478    0.470966 -5.81764  -0.186927  -0.0741144  0.13307    
C -4.89756    1.43186  -3.59689   0.244578  -0.617923  -0.0719459  
C -4.19026    1.32189  -2.42139  -0.14254    0.266409   0.746099   
C  0.791751   0.433812  0.332148 -0.596558   0.349386  -0.0280919  
C  1.54127    0.584163  1.48196  -0.575508  -0.358095   0.365316   
H  0.439452   0.422963  5.17985  -0.126365   0.419126   0.0429008  
H  1.12657    1.98931   4.61873   0.531146  -1.05635   -0.330138   
H  2.07189    0.783883  5.56858   1.19218    0.868887   2.05457    
H  2.84778   -0.767655  5.38907   0.231405  -0.486669   0.651695   
H  2.2308    -1.97621   4.22051   0.407036   0.361604   0.101922   
H  3.73228   -1.02331   3.93196   0.344585  -0.116084  -0.537404   
H -0.144747  -1.66133   3.43515  -0.0460918  0.577633  -0.322024   
H -1.69135   -1.59681   1.50651   0.541332   0.357276  -0.199305   
H -0.889281  -0.899721 -1.58468   0.159208  -0.206873  -0.944799   
H -2.99786    0.771824 -0.13742   0.13285    0.480822   0.603299   
H -2.69898   -1.60543  -2.90038   0.616248  -0.780782  -0.0760627  
H -3.78736   -1.28537  -5.17914   0.210534  -0.208171   0.521499   
H -5.53208    2.2556   -3.76694  -0.526656   0.801471  -0.120386   
H -4.27383    2.14347  -1.69653   0.0489578 -0.485847  -0.284703   
H  1.03163    1.00523  -0.546652  0.182566   0.0561351 -0.19295    
H  2.31394    1.32548   1.4377    0.465353  -0.131008   0.360443   
36
Energy=-232.654302666 Properties=species:S:1:pos:R:3:forces:R:3
C -6.39789   2.38817    0.238211  0.0128746 -1.97752   -1.27139  
N -5.23009   2.83984   -0.483782 -1.32468    0.889958  -2.01638  
C -5.17936   4.28963   -0.455382  1.18947   -0.39207    0.0641401
C -4.06784   2.10319   -0.421463  1.76509   -1.16922    0.700399 
C -3.23447   2.02349    0.750221 -0.286045   0.343834  -0.920675 
C -2.18009   1.11975    0.816304 -0.130942   0.308629   0.0860908
C -1.86724   0.337628  -0.305964  0.13071    0.0253935  0.19397  
C -0.825338 -0.671703  -0.380473  1.38766    1.13999    1.24756  
C  0.364622 -0.479824   0.238908 -0.148904  -0.888666  -0.875512 
C  1.48593  -1.41236    0.193697 -0.111637   0.2068     1.35755  
C  1.52046  -2.52899   -0.612402  0.730811  -0.489188  -0.244285 
C  2.50657  -3.48777   -0.481272  0.51783   -0.773693   0.120791 
C  3.53466  -3.35282    0.454808 -1.40758    0.791772  -0.114887 
N  4.54873  -4.32567    0.590088  0.621497  -1.85975    0.887306 
O  4.27999  -5.44508    1.05057  -0.143296   1.54743   -0.789862 
O  5.67288  -3.98645    0.294529  0.152915   0.179097  -0.0992176
C  3.51179  -2.22917    1.27823  -0.308675  -0.204441  -0.525222 
C  2.48301  -1.32012    1.18129   0.0208937  0.70051    0.21899  
C -2.56437   0.533276  -1.48538  -0.790532  -0.331847   0.244482 
C -3.69767   1.32081   -1.52858   0.0868726  0.0545159  0.603383 
H -6.34044   1.285      0.36397  -0.115771   0.486453  -0.287002 
H -7.40607   2.62521   -0.191636  1.14462    0.131778   0.083572 
H -6.23463   2.79816    1.16731  -0.772906   0.906406   2.74007  
H -5.39484   4.55954    0.557848  0.0704051  0.909999   0.9476   
H -4.17836   4.67717   -0.751012 -0.726928  -0.349535   0.10814  
H -5.95175   4.72459   -1.06496  -0.217812   0.0320188 -0.520343 
H -3.40303   2.7333     1.57269  -0.100802  -0.586671  -0.339123 
H -1.62965   1.02029    1.76385  -0.231998  -0.0433472 -0.620405 
H -0.980621 -1.5145    -1.00728  -0.213829  -0.426396  -0.284625 
H  0.563413  0.398734   0.806606 -0.155277   0.454987   0.328798 
H  0.807984 -2.59451   -1.38634  -0.603886  -0.381501  -0.659451 
H  2.54957  -4.41934   -1.04485  -0.379851   0.408005  -0.212993 
H  4.27574  -2.10167    1.99252   0.650992   0.13739    0.703899 
H  2.46321  -0.492552   1.9039   -0.0178797 -0.351888  -0.446639 
H -2.30752  -0.0887775 -2.32408   0.0261323  0.0396025 -0.268493 
H -4.29811   1.22065   -2.41061  -0.319541   0.531171  -0.140239 
36
Energy=-231.30506746 Properties=species:S:1:pos:R:3:forces:R:3
C -1.77942    5.37858  -1.43673    1.67474   -1.6466     -0.650533  
N -1.86272    4.92044  -0.0682761  1.10551    2.13339     0.164944  
C -2.78362    5.77838   0.652973   0.413261  -0.0811491   0.0461466 
C -1.80354    3.56971   0.19513   -0.389305  -2.23005     0.139147  
C -2.87117    2.6503   -0.102442   0.531803   0.755849    0.581201  
C -2.68347    1.27742   0.0107675 -0.172153   0.750301   -0.124269  
C -1.46736    0.783504  0.506949  -1.33635    0.22825    -0.926037  
C -1.33323   -0.667398  0.555192   1.05949   -1.61483    -0.917348  
C -0.8983    -1.50501  -0.417279   1.805      0.0491204  -1.66778   
C -0.283104  -2.90684  -0.498302  -3.13919    1.00376     3.87713   
C  0.0534864 -3.85074  -1.44361    0.185206   0.376106   -0.112172  
C  0.191935  -5.18619  -1.1176     0.033332  -0.882776    0.300354  
C  0.0285207 -5.63702   0.194454  -0.354657   1.34171    -0.716473  
N  0.175795  -6.99867   0.536814  -0.905028  -1.90492    -0.00611926
O -0.58911   -7.84724   0.0549425  0.929937   1.41301     0.190818  
O  1.03064   -7.26772   1.35105    0.19764    0.0924841   0.156405  
C -0.313681  -4.69376   1.16105    0.28145   -0.0391508  -0.358603  
C -0.516406  -3.37974   0.805522   0.422104  -0.995161    0.922516  
C -0.502837   1.67269   0.947777   0.16382   -0.570614   -0.615634  
C -0.615154   3.02903   0.714987  -0.683014  -0.125567   -0.377217  
H -1.56504    4.51071  -2.09775    0.157868   0.440814    0.242011  
H -1.03753    6.18172  -1.68559   -0.570111  -0.576275    0.699303  
H -2.75702    5.64618  -1.61184   -2.06598    1.26419    -1.44752   
H -2.53605    5.68535   1.69027    0.117522   0.226733    0.795684  
H -2.69525    6.84059   0.331272   0.0529197 -0.879611    0.212792  
H -3.79501    5.42914   0.541232  -0.883005   0.0721193  -0.202143  
H -3.86186    3.05062  -0.361237   0.623101  -0.207468   -0.147173  
H -3.49019    0.606052 -0.31966    0.559336   0.274349    0.274106  
H -1.61634   -1.04257   1.50725   -0.0143575 -0.375017    0.838718  
H -0.685756  -1.15643  -1.40063   -0.202762   1.47988    -0.682106  
H  0.274718  -3.51019  -2.41622    0.0253661  0.0793426  -1.11283   
H  0.393391  -5.98471  -1.83109    0.0893946  0.601624   -0.215505  
H -0.442112  -5.00616   2.15906   -0.177334  -0.321361    0.938761  
H -0.86261   -2.68743   1.58543    0.392321  -0.678239   -0.466855  
H  0.421841   1.26285   1.31294    0.19042   -0.00819363  0.195221  
H  0.276767   3.60169   0.873272  -0.118297   0.553954    0.171054  
36
Energy=-231.48551099 Properties=species:S:1:pos:R:3:forces:R:3
C -5.6754    3.25759   -0.569731  -0.611299   1.06186    1.24074   
N -5.63305   2.07876    0.266786  -2.32682    1.01272   -0.0826996 
C -6.95954   1.49237    0.294394  -0.0247724 -0.103173   0.0497121 
C -4.51629   1.27484    0.204162   1.72468   -1.49108   -0.797164  
C -4.17697   0.466511  -0.938282  -0.441614   0.164078   0.88631   
C -2.94633  -0.175285  -1.01862   -0.821812   0.216876  -0.0216164 
C -2.05855  -0.108493   0.0660209 -0.0360043  0.113712  -1.52207   
C -0.742363 -0.713226  -0.158195   1.46834    0.626359   0.81838   
C  0.460965 -0.0935023 -0.0918466  0.942728   1.43177    2.30898   
C  1.87326  -0.550392   0.27029   -2.66825   -2.78315   -2.99603   
C  3.09731  -0.0560559  0.664217  -0.213938   0.178209   0.24219   
C  4.25044  -0.810381   0.563532   0.663196  -0.437487  -0.00393894
C  4.22345  -2.12325    0.0870201 -1.05778    0.509307  -0.290357  
N  5.3945   -2.90205   -0.0396618  0.259328  -1.57572   -0.182928  
O  5.34589  -3.99093   -0.630709  -0.249258   1.41131    0.506754  
O  6.3918   -2.49598    0.514085   0.441816   0.255973   0.0357295 
C  2.99253  -2.63611   -0.316665  -0.0600238  0.381868   0.0837365 
C  1.86594  -1.84664   -0.275328   0.7013    -1.38463   -0.0116422 
C -2.45357   0.530788   1.22816    0.738613   0.404212  -0.426175  
C -3.60731   1.2878     1.27582   -0.235002  -0.189347  -0.725966  
H -5.59546   4.13793    0.104601  -0.257203  -0.0943076 -0.321166  
H -6.5762    3.41269   -1.21926    0.891806  -0.463996   0.470255  
H -4.7902    3.20611   -1.09101    1.83595    0.482306  -1.88211   
H -7.24492   1.43163    1.32434   -0.604709  -0.0248726  0.734699  
H -7.68972   2.1153    -0.269881   0.495525  -0.629639   0.491912  
H -6.94408   0.485722  -0.0847875 -0.171162  -0.570489  -0.415879  
H -4.93118   0.310263  -1.72279    0.493293   0.364587   0.285811  
H -2.68602  -0.701556  -1.94921   -0.03828    0.253862   0.61548   
H -0.804598 -1.76044   -0.321833  -0.008327  -0.832255   0.0838177 
H  0.54009   0.964918  -0.0072985 -0.995348   1.09191    0.0612397 
H  3.11683   0.896216   1.11553    0.296596   1.03518    0.265393  
H  5.25237  -0.452445   0.798749  -0.455472   0.322549   0.195844  
H  2.94308  -3.62413   -0.679235   0.0172207 -0.917327  -0.39576   
H  0.933552 -2.26612   -0.677946   0.822585   0.140887   0.293864  
H -1.74667   0.573403   2.03737    0.0585353 -0.0371138  0.245011  
H -3.70439   1.93127    2.12731   -0.574434   0.0750536  0.159648  
36
Energy=-233.168457589 Properties=species:S:1:pos:R:3:forces:R:3
C -6.58756   0.762684   1.7473    -0.229168  -0.0535979   0.423069 
N -5.80443   1.44955    0.773472  -2.52868    1.48582     1.23614  
C -6.59421   2.20071   -0.172963   0.0799982 -0.597232   -0.351451 
C -4.55407   1.00565    0.480873   1.36856   -1.1679     -0.904949 
C -3.42641   1.43479    1.19483   -0.355155   0.00211161 -0.511398 
C -2.19079   0.937394   0.877123   0.584738   0.473796   -0.0910546
C -1.99726   0.0259574 -0.177021   1.38077    0.522911    0.990912 
C -0.675988 -0.476002  -0.507448   0.103486  -0.0495153  -0.155202 
C  0.480547 -0.163216   0.111581  -0.573773   0.361376    0.541063 
C  1.79617  -0.620494  -0.24399    0.3295     0.371734    0.0329519
C  2.04319  -1.59349   -1.22133    0.534377  -0.20024     0.0486593
C  3.33328  -2.05155   -1.43392    0.383909   0.22125    -0.0829873
C  4.40833  -1.50462   -0.711627  -0.675013  -0.456654    0.176065 
N  5.73905  -2.04167   -0.895775   0.0372345  0.93668     0.319025 
O  5.93083  -2.93131   -1.69588   -0.299292  -0.0591714   0.0264597
O  6.62225  -1.50405   -0.24102   -0.141873  -0.301225   -0.139119 
C  4.17024  -0.501793   0.254305   0.333817  -0.423628   -1.1913   
C  2.89447  -0.0142345  0.413318   0.150126  -1.11639    -0.285766 
C -3.09564  -0.379202  -0.880194  -1.20087   -0.654906   -0.251914 
C -4.36455   0.0559066 -0.544032   0.882041   0.566179    0.807826 
H -6.88285  -0.233982   1.43569   -0.290581  -0.43978    -0.295622 
H -7.48777   1.30039    2.08932    0.483531   0.0342152  -0.40555  
H -5.9406    0.653633   2.5718     0.599848  -0.391159    1.4808   
H -6.3561    1.75689   -1.11544   -0.458279  -0.00796271 -1.26957  
H -7.68911   2.2115     0.0151103  0.926334  -0.2709      0.0170586
H -6.22213   3.19982   -0.177398   0.0798637  1.04425    -0.0676851
H -3.50686   2.23066    1.90951   -0.194985  -0.0193415   0.33487  
H -1.33648   1.37859    1.39348   -0.222745  -0.363579   -0.109408 
H -0.63381  -1.15424   -1.35488   -0.130066   0.139307    0.02277  
H  0.418829  0.484253   1.00504    0.244183  -0.322041   -0.641869 
H  1.23688  -2.01267   -1.80496    0.0425191 -0.0115308   0.127267 
H  3.57009  -2.80645   -2.1848    -0.204557   0.196282    0.244331 
H  5.06037  -0.115084   0.718329  -0.132982   0.246828    0.348739 
H  2.71966   0.768612   1.10361   -0.166829   0.526532    0.497249 
H -2.99219  -1.14694   -1.62647    0.0367043 -0.0685637  -0.286249 
H -5.20698  -0.398532  -0.984189  -0.776693  -0.153961   -0.634163 
36
Energy=-232.668602984 Properties=species:S:1:pos:R:3:forces:R:3
C -1.28952    5.45192   1.58889     0.484789   0.09991   -0.250775  
N -2.14812    4.39292   2.01035    -0.454251   1.29926    0.308319  
C -2.60055    4.43888   3.38095     0.577468  -0.492561  -0.427332  
C -2.07681    3.2133    1.33994     0.596202  -2.10384   -0.650368  
C -2.83035    2.96836   0.183357    0.160354  -0.199585   0.760153  
C -2.70297    1.77186  -0.4703     -0.548465  -1.22476   -0.586183  
C -1.86064    0.746963 -0.00183924  1.09978   -0.985748  -0.326626  
C -1.4801    -0.5448   -0.615131   -1.97482    0.366579  -1.23126   
C -0.546074  -1.49671  -0.414944    0.244174   1.2703     0.996519  
C -0.374982  -2.72368  -1.14492     0.270896  -0.186315  -0.146999  
C -1.16994   -3.07255  -2.24458     0.052303  -0.583374   0.00757748
C -1.04076   -4.32385  -2.82503     0.402952  -0.526802  -0.120587  
C -0.0749111 -5.22917  -2.35164     0.145074   0.755306   0.307562  
N  0.0403475 -6.54577  -2.94196    -0.805743  -0.427691   0.401385  
O  1.10107   -6.97892  -3.33651    -0.047451   0.532057   0.234795  
O -1.0045    -7.18302  -2.94066     0.304502   0.223498  -0.276193  
C  0.75062   -4.87259  -1.26227    -0.250091  -0.203419  -1.50935   
C  0.653164  -3.60685  -0.734082   -1.02379   -0.286715  -0.3506    
C -1.13876    0.982902  1.13318     0.932261   1.33692    1.30905   
C -1.19737    2.20321   1.78116    -0.794491   0.0387116 -0.901772  
H -1.73107    6.12251   0.858836   -0.257995  -0.0404986 -0.428364  
H -0.292271   5.15163   1.22585    -0.309428  -0.224945   0.0200815 
H -1.16027    6.00039   2.47924     0.646154   1.15469    0.851084  
H -3.53084    3.91328   3.36504    -0.575585  -0.549483   0.506053  
H -1.90994    4.03557   4.15211    -0.193661   0.0244099 -0.359145  
H -2.80661    5.46454   3.58651    -0.172995   0.701856   0.435369  
H -3.58639    3.66223  -0.129042    0.076517   0.319686  -0.146094  
H -3.38436    1.59297  -1.30386     0.416994  -0.0939214 -0.0220454 
H -2.22414   -0.714717 -1.38808     0.161829  -0.433139  -0.446068  
H  0.172172  -1.33732   0.409683   -0.261408  -0.206477  -0.535247  
H -1.9033    -2.38576  -2.6408      0.0497089 -0.061034   0.0986196 
H -1.6382    -4.63576  -3.68266     0.0876048  0.235125   0.299183  
H  1.48783   -5.6128   -1.00575     0.220586   0.167031   0.406913  
H  1.30104   -3.32061   0.0521917   0.409129   0.217055   0.597538  
H -0.415511   0.257012  1.46036    -0.0336212 -0.0550443  0.216587  
H -0.508597   2.42191   2.54777     0.364523   0.142957   0.958216  
36
Energy=-232.085914029 Properties=species:S:1:pos:R:3:forces:R:3
C -6.93456  -0.583722  0.807181  -0.513322   -0.408186  -0.0558064
N -6.05768   0.454154  0.373953  -1.83015     1.28798    0.619328 
C -6.6765    1.45246  -0.465609   0.202211   -0.495039  -0.0296996
C -4.72087   0.213969  0.337856   2.03776    -0.654567  -0.710711 
C -3.89396   0.442167  1.44675   -0.395092    0.128604  -0.759528 
C -2.55649   0.159445  1.36707    1.25997     0.406395  -0.0341682
C -1.96087  -0.324406  0.187864   0.118134    0.887073   0.647933 
C -0.539076 -0.567477 -0.0494921  2.22427     0.128679   0.89824  
C  0.455349  0.341861 -0.1027    -1.16701     2.13914    0.155496 
C  1.92527   0.373267 -0.162468   0.138327   -2.30959    0.171038 
C  2.7449    0.928829 -1.15367   -0.311938   -0.24408    0.233821 
C  4.06996   0.538042 -1.25777    0.735449   -0.203607   0.605644 
C  4.61497  -0.374189 -0.337247  -0.952169    0.504366   0.132289 
N  5.99218  -0.798626 -0.471352   0.195753   -0.929244  -0.561552 
O  6.8451   -0.4548    0.317775  -0.625521    0.167269  -0.059129 
O  6.18812  -1.56671  -1.40379    0.00429765  0.475528   0.282657 
C  3.80202  -0.915624  0.683209   1.32683     1.04988   -0.445669 
C  2.50597  -0.474837  0.81189    0.607395   -0.0407812 -1.09755  
C -2.76632  -0.531991 -0.895285  -1.07589    -0.683168  -0.567809 
C -4.13061  -0.316034 -0.82793    0.327277    0.205098   1.29521  
H -6.53712  -1.58452   0.67267    0.221178   -0.213522  -0.318436 
H -7.94439  -0.548953  0.364994   0.528917    0.167593  -0.109526 
H -7.02745  -0.420962  1.84406   -0.622939   -0.25825    1.70008  
H -6.95465   0.894599 -1.33358   -0.917769    0.18565   -1.20593  
H -7.54201   1.99179  -0.0247854  0.576337   -0.576846   0.0321805
H -5.92652   2.15375  -0.752681   0.456265    0.703664  -0.130759 
H -4.27694   0.940234  2.31618   -0.238089   -0.151661   0.236444 
H -1.94176   0.449588  2.22091    0.0529106  -0.362222  -0.250582 
H -0.270488 -1.61954  -0.0803517  0.0323307  -0.0598466 -0.252323 
H  0.173992  1.40705  -0.0160558 -0.61919    -0.305269  -0.161184 
H  2.35531   1.64856  -1.85844   -0.125427   -0.141056  -0.0404966
H  4.7429    0.945895 -2.01314   -0.394612   -0.0412269  0.149363 
H  4.32212  -1.56625   1.36393   -0.350442   -0.201521   0.303562 
H  1.9076   -0.844215  1.60272   -0.482276   -0.302092   0.456614 
H -2.35767  -0.991495 -1.77784    0.141072    0.0959281 -0.28192  
H -4.75142  -0.643847 -1.61346   -0.56484     0.0489223 -0.847125 
36
Energy=-232.609416437 Properties=species:S:1:pos:R:3:forces:R:3
C  2.97072   2.71852   2.51972   -0.12708     0.226778    0.460505 
N  2.96895   2.32392   1.14895    1.22859     0.669353    1.09291  
C  3.80014   3.13147   0.288248  -0.644791    0.163325    0.201772 
C  1.8921    1.64267   0.677424  -2.14438    -0.285747   -1.03972  
C  1.81003   0.24458   0.741567   0.25936     0.762622   -0.503723 
C  0.69126  -0.392837  0.275558  -0.447392   -0.703513   -0.622897 
C -0.381884  0.305378 -0.307745  -0.020036   -0.780486    1.43738  
C -1.64663  -0.33758  -0.664485  -0.800029   -1.4056     -0.776347 
C -2.66728  -0.827088  0.0684996  1.50493     0.570519    1.36443  
C -3.8128   -1.63751  -0.282026  -0.665873    0.194482   -0.80492  
C -3.71569  -2.72398  -1.16128   -0.439692    0.16983    -0.190697 
C -4.86365  -3.31344  -1.66532   -0.771648   -0.415077    0.288316 
C -6.13092  -2.86306  -1.25573    0.321207    0.913542    0.117429 
N -7.34436  -3.43047  -1.80442    0.724046   -0.78423    -0.635445 
O -8.30349  -2.73246  -2.05191    0.273496    0.181243    0.486518 
O -7.27658  -4.62375  -2.06765   -0.149252    0.330339    0.146575 
C -6.23602  -1.78741  -0.346164   0.0780602  -1.32653    -0.401524 
C -5.09016  -1.25071   0.191908   0.319792   -0.425518   -0.833962 
C -0.292883  1.66611  -0.382127   0.0405486   1.11297     0.365809 
C  0.795224  2.34426   0.136123   0.325866   -1.32702     0.160884 
H  2.23388   2.21453   3.13673   -0.279758   -0.111828   -0.256186 
H  2.88064   3.80469   2.68889   -0.205076   -0.0792317  -0.222691 
H  3.92154   2.41432   2.85684    1.39785    -0.140797    1.10545  
H  3.21138   3.26492  -0.593507  -0.0887607   0.613722   -0.912798 
H  4.13658   4.10157   0.712544  -0.47081    -0.626123   -0.11021  
H  4.64899   2.54047   0.0296886  1.0205     -0.276254   -0.246357 
H  2.65898  -0.335598  1.04706    0.133963   -0.00243335  0.34169  
H  0.720415 -1.48364   0.255331  -0.379383    0.268204    0.155311 
H -1.67269  -0.488203 -1.73992   -0.337386   -0.163282   -0.204428 
H -2.65691  -0.620819  1.15415    0.181707    0.0744295  -0.422144 
H -2.7535   -3.10274  -1.47308    0.00397412  0.187233   -0.0138431
H -4.83368  -4.16143  -2.35074    0.117281    0.290154    0.191454 
H -7.24483  -1.54869  -0.0589053  0.0297955   0.434496    0.228523 
H -5.16611  -0.475155  0.907909   0.00942143  0.601469    0.477086 
H -1.13689   2.23283  -0.733584  -0.154327    0.113811   -0.2028   
H  0.764548  3.39378   0.222797   0.155294    0.975141   -0.221356 
36
Energy=-232.099844093 Properties=species:S:1:pos:R:3:forces:R:3
C -5.9299     0.787545  -2.89238  -0.276288   0.410295     0.0303301
N -5.60104   -0.381342  -2.14397  -0.436002  -0.142188     0.056714 
C -6.7026    -1.08484   -1.52875   0.393477   0.251069     0.155915 
C -4.35364   -0.478214  -1.61422   1.90047    0.310881     1.51978  
C -3.28323   -1.03429   -2.32873  -0.597504  -0.117864     0.658047 
C -2.03905   -1.08527   -1.75905   1.04834   -0.773871     0.445011 
C -1.79339   -0.628441  -0.451249  0.750061   1.32441     -0.517564 
C -0.482511  -0.457433   0.201168  1.36809   -1.2587      -0.218333 
C  0.214623   0.558379   0.749562 -2.01304    2.32642      1.26296  
C  1.44872    0.688302   1.55003   0.248747  -2.53495     -1.34003  
C  2.03828    1.72226    2.28912  -0.379191  -0.0803427   -0.479158 
C  3.36064    1.62196    2.68992   0.321494  -0.650655     0.354042 
C  4.10156    0.4611     2.40707  -0.586166   0.640454    -0.162742 
N  5.49636    0.400823   2.78691   0.0712381 -0.761824    -0.578644 
O  5.87566    0.891321   3.82804  -0.39975    0.245765    -0.150548 
O  6.21954   -0.210389   2.01152  -0.188629   0.208723     0.278162 
C  3.50418   -0.597992   1.68815   0.587093   0.524083     1.11679  
C  2.1747    -0.510925   1.34835   1.55963    0.822622     0.552606 
C -2.84113   -0.100563   0.247782 -1.22236    0.985327     0.158719 
C -4.09531    0.0227273 -0.321663  0.681337  -0.701092    -0.887411 
H -5.08714    1.43479   -3.11257   0.268006  -0.117317     0.312584 
H -6.73585    1.4027    -2.4582    0.202604  -0.0960162    0.209202 
H -6.27441    0.399901  -3.8096   -0.764609   0.000296108 -1.63565  
H -6.96052   -1.81634   -2.26382  -0.575856  -1.04869     -0.131003 
H -6.53377   -1.54226   -0.53046   0.285003   0.364185    -0.742302 
H -7.50264   -0.382605  -1.46981  -0.952152   0.388325     0.403085 
H -3.453     -1.52093   -3.26947  -0.0800493  0.18832     -0.307197 
H -1.26592   -1.618     -2.31545   0.0780316  0.427304     0.187277 
H -0.0157324 -1.43775    0.16919   0.409085  -0.144023     0.105376 
H -0.291117   1.53805    0.825458 -0.26597   -0.307671    -0.528084 
H  1.48278    2.61432    2.5384   -0.05008    0.0308893   -0.155408 
H  3.85804    2.40228    3.26739  -0.305663  -0.153337    -0.219201 
H  4.13647   -1.45932    1.56355  -0.164853  -0.276039    -0.316267 
H  1.71168   -1.32137    0.849657 -0.0991309 -0.451564    -0.26318  
H -2.66369    0.344182   1.21099   0.0167734 -0.0275915    0.256455 
H -4.83925    0.585095   0.168472 -0.83219    0.19436      0.569666 
36
Energy=-232.21894554 Properties=species:S:1:pos:R:3:forces:R:3
C  1.7264    0.578711  4.73158   0.0139629 -0.571423   0.146401 
N  1.45869   1.62876   3.80308   1.27177    0.281556   0.517003 
C  1.36615   2.95908   4.35689  -0.502377  -0.71159   -0.262222 
C  0.838251  1.31075   2.6369   -1.64011   -0.401402  -1.56931  
C  1.55103   0.88506   1.50719  -0.438931   0.66538    0.381401 
C  0.876095  0.551551  0.363362 -0.218176   0.237336  -1.26647  
C -0.523298  0.654447  0.260905  0.122652  -1.57215    0.168395 
C -1.34949   0.147594 -0.846467  0.0686256  0.0810357 -2.00417  
C -2.21122  -0.874419 -1.024    -1.10077   -1.25164    2.74331  
C -3.12204  -1.37636  -2.07323   1.44481    2.12354   -1.3023   
C -3.71754  -2.62595  -2.28967   0.373403   0.263125   0.175814 
C -4.23593  -2.94114  -3.53517  -0.411911   0.382908  -0.511166 
C -4.2185   -1.99161  -4.57183   0.29247    0.494557   0.441557 
N -4.7319   -2.32102  -5.88465   0.654121  -0.939708   0.180393 
O -5.09384  -1.46464  -6.66185   0.092004   0.173015   0.517695 
O -4.69167  -3.5155   -6.14804  -0.309716   0.252618  -0.0709514
C -3.64651  -0.718919 -4.35167  -1.22965   -0.713571  -0.0932316
C -3.1897   -0.398065 -3.09511  -0.366945  -1.13241   -1.04853  
C -1.21379   1.0833    1.35833  -0.382912  -0.104834   1.37181  
C -0.567867  1.3676    2.54762   1.0481    -0.173169  -0.792954 
H  2.77784   0.465665  4.97517   0.455885  -0.0255398 -0.193132 
H  1.31908  -0.415433  4.48206   0.111495   0.542484  -0.321528 
H  1.23919   0.921332  5.60076  -0.612026  -0.150464   1.72256  
H  1.4638    3.60273   3.50947  -0.231808   0.769034  -0.346467 
H  0.45578   3.19045   4.95018   0.211974  -0.18255   -0.276794 
H  2.23188   3.08519   4.96622   0.565448   0.263413   0.652586 
H  2.62284   0.926216  1.49425   0.210748  -0.233465   0.198325 
H  1.48197   0.32497  -0.515668 -0.36935   -0.275847   0.135748 
H -1.12171   0.777239 -1.7018   -0.0538092 -0.123943  -0.546574 
H -2.47674  -1.47449  -0.134778  0.763935   0.192027   0.196656 
H -3.76339  -3.36394  -1.50243   0.159218   0.0122654  0.0236699
H -4.70893  -3.90103  -3.74647   0.220659   0.265263   0.220157 
H -3.72401  -0.048771 -5.18958   0.245664   0.357805   0.0456877
H -2.80202   0.569944 -2.91463   0.244906   0.572569   0.0818298
H -2.28931   1.07953   1.34116  -0.232756   0.116656  -0.0517584
H -1.13118   1.52862   3.42323  -0.470601   0.517117   0.736554 
36
Energy=-232.449547019 Properties=species:S:1:pos:R:3:forces:R:3
C -5.06304   3.96693  -0.969813  0.0108025  0.612695     0.0627264
N -5.31907   2.60597  -0.629562 -2.35687    1.06197      0.0750629
C -6.51726   2.4045    0.150643  0.847914  -0.155961     0.335093 
C -4.28195   1.73093  -0.560694  1.91795   -1.02562      0.850026 
C -3.83985   1.01192  -1.6801   -0.487773   0.0175322    0.791167 
C -2.77322   0.161104 -1.56378   0.522695  -1.29549     -0.0516324
C -2.11414  -0.052754 -0.339333  1.04557    0.856565    -0.165108 
C -0.854939 -0.788507 -0.126669  0.65094   -1.57559     -1.03924  
C  0.379889 -0.502863  0.334    -1.26513    2.05728     -0.0356805
C  1.61907  -1.2527    0.390299  0.0524082 -1.25562      0.287353 
C  2.16088  -1.89506  -0.730749  0.0174713 -0.299843     0.366323 
C  3.17998  -2.82055  -0.575074  0.954997  -0.0832715    0.412169 
C  3.71441  -3.07968   0.699212 -1.03318    0.200367     0.320734 
N  4.7404   -4.08183   0.89467   0.369669  -0.133813    -1.13977  
O  4.57714  -4.9894    1.68085  -0.204468   0.541916     0.180895 
O  5.70987  -3.9796    0.15475  -0.345151   0.000517237  0.347629 
C  3.19311  -2.41332   1.83041   0.918117  -0.284087    -1.11855  
C  2.22345  -1.45436   1.65518  -0.113748  -0.511379    -0.873931 
C -2.55622   0.638049  0.752637 -0.446312   1.29818      0.686709 
C -3.59      1.55138   0.654765 -0.0168954 -0.473193    -1.21577  
H -4.20286   4.39018  -0.461282  0.262176   0.178486     0.438533 
H -5.9188    4.64862  -0.830364  0.239118  -0.591407     0.129135 
H -4.83486   3.93702  -1.99805   0.425407   0.502038    -1.58474  
H -6.68193   1.34941   0.110299 -0.37144   -0.736538     0.464163 
H -6.50084   2.78161   1.19555   0.115312  -0.188655    -0.317978 
H -7.30404   2.88028  -0.389074 -0.740869   0.423367    -0.199985 
H -4.39775   1.03627  -2.59596  -0.0106739  0.288699    -0.224879 
H -2.5343   -0.448689 -2.43681   0.327658   0.231671     0.242862 
H -1.04684  -1.79762  -0.479925  0.567505  -0.415709    -0.179116 
H  0.547777  0.510921  0.740629 -0.325575  -0.228057    -0.139411 
H  1.78262  -1.69598  -1.7226   -0.158513  -0.0360354    0.117093 
H  3.631    -3.34228  -1.42015  -0.256896   0.217151     0.174436 
H  3.6992   -2.64397   2.75121  -0.309856   0.198837     0.365447 
H  1.86258  -0.920793  2.49482  -0.343969   0.367269     0.578845 
H -2.01236   0.56865   1.67808   0.0198924 -0.128571     0.229478 
H -3.79872   2.19369   1.46335  -0.478284   0.364301     0.829911 
36
Energy=-232.635083261 Properties=species:S:1:pos:R:3:forces:R:3
C -0.575436   1.59601   -5.58303   0.258517   -0.297519  -0.260013 
N -1.65312    1.29876   -4.69712  -1.41309    -0.675026  -2.19973  
C -2.92961    1.88343   -5.03653   0.335275   -0.297533   0.131658 
C -1.38978    0.908944  -3.42247   0.536805   -0.0796108  2.17143  
C -1.15611   -0.432367  -3.08812  -0.409587    0.747325  -0.0570728
C -0.869483  -0.770007  -1.79237  -0.299055   -0.584892   1.16052  
C -0.834722   0.183731  -0.758655 -0.570022   -0.94157   -0.244037 
C -0.637767  -0.046337   0.673422  0.230043   -1.29819    1.38348  
C -1.5063    -0.569438   1.56259  -1.10917     0.435316  -1.51921  
C -1.39945   -0.879016   2.97269   0.797712   -0.240342   0.551574 
C -0.835723   0.0140061  3.89337   0.22393    -0.380385   0.24157  
C -0.512851  -0.417149   5.16977  -0.337309   -0.295468   0.520753 
C -0.799286  -1.73497    5.56708   0.468842    0.475312  -0.648578 
N -0.394282  -2.18775    6.88013  -0.657896   -0.634559  -0.219635 
O  0.0836355 -1.40651    7.67365   0.0359      0.121042  -0.3183   
O -0.617464  -3.36589    7.12499   0.220042    0.369011   0.014478 
C -1.39516   -2.63235    4.65328  -0.0469887   0.936122   1.07061  
C -1.76474   -2.17557    3.41016   0.702257    0.665816   0.298413 
C -1.07708    1.48755   -1.08478   0.320465    1.13311   -0.73935  
C -1.30745    1.86979   -2.3937    0.293128   -1.31378   -0.23487  
H -0.813975   2.39674   -6.27554  -0.130754    0.0122417 -0.132952 
H -0.163331   0.750378  -6.15884  -0.350832   -0.0682     0.10865  
H  0.180754   1.95233   -4.94158   1.58862     0.534593   0.49317  
H -2.74115    2.27854   -6.01138  -0.704018    0.207019  -0.733883 
H -3.81768    1.21597   -5.02456   0.721429    0.0828588  0.0260536
H -3.09001    2.70416   -4.3752   -0.686626    0.816277   0.629152 
H -1.31056   -1.20747   -3.81338   0.226122   -0.0507881 -0.290266 
H -0.796585  -1.83546   -1.56742   0.246633    0.327159   0.181483 
H  0.381645   0.134694   1.00198   0.00978338  0.163465   0.148794 
H -2.52516   -0.7994     1.20159   0.486821   -0.0137123 -0.159748 
H -0.627128   1.03759    3.61903   0.0458806  -0.101615  -0.140994 
H -0.0740175  0.244603   5.91762  -0.0956126  -0.127498  -0.329266 
H -1.61721   -3.60062    5.06599  -0.0981123  -0.26877   -0.363474 
H -2.25246   -2.83254    2.73902  -0.289831   -0.4459    -0.546732 
H -0.962248   2.25032   -0.335078 -0.182722    0.15839    0.214227 
H -1.32027    2.89277   -2.64527  -0.366573    0.930304  -0.207905 
36
Energy=-232.783620574 Properties=species:S:1:pos:R:3:forces:R:3
C -5.05132   3.52861  -2.26099    -0.0910689   0.132469  -0.318072 
N -5.22148   2.54045  -1.24692    -1.9324      1.07601   -0.313264 
C -6.18541   2.88224  -0.227177    0.62364    -0.164537   0.104653 
C -4.22046   1.66074  -0.982168    1.87282    -0.780703   0.77543  
C -4.08989   0.450971 -1.67854    -0.165054    0.36171    0.70263  
C -3.04784  -0.389721 -1.39132     0.511217   -1.29014    0.395351 
C -2.10763  -0.102539 -0.384884    1.4782      0.249715  -0.0035201
C -0.848912 -0.795587 -0.0346389  -1.04555    -1.798     -0.726998 
C  0.320891 -0.484942  0.560061   -1.73457     0.942593   0.135616 
C  1.37901  -1.41214   0.864178    0.849894    0.0927844 -0.524278 
C  1.22404  -2.77689   1.14053     0.320102    0.0409852  0.111067 
C  2.3266   -3.5471    1.47292     0.634664   -0.136425  -0.20524  
C  3.61258  -2.97897   1.48059    -0.178895    0.845715   0.148035 
N  4.77321  -3.75458   1.86399    -0.982011   -0.757143   0.323459 
O  5.79913  -3.21791   2.22161    -0.231179    0.313368  -0.349213 
O  4.59099  -4.96473   1.8741      0.315626    0.194904  -0.0870314
C  3.77974  -1.61031   1.17366    -0.0543661  -1.25029   -0.22742  
C  2.68596  -0.87186   0.787773   -0.106252   -0.836889   0.906813 
C -2.24571   1.06983   0.301795   -0.587979    1.90317    0.0881548
C -3.24991   1.96915  -0.00682881 -0.219461   -0.98405   -0.658978 
H -4.9092    4.52525  -1.85584    -0.0643379   0.381876   0.212247 
H -5.84453   3.57476  -3.02596    -0.0770527  -0.204586   0.394835 
H -4.15334   3.25458  -2.7393      1.14247    -0.0855992 -1.01691  
H -6.75949   1.98866  -0.109327   -0.607042   -0.542567   0.748269 
H -5.7901    3.25172   0.743143   -0.00450593 -0.244051  -0.451638 
H -6.81706   3.62318  -0.66158    -0.511642    0.609009  -0.0579762
H -4.85906   0.126627 -2.3522     -0.0543465   0.157629  -0.329936 
H -3.04958  -1.36124  -1.88859     0.364118    0.249096   0.0294239
H -1.00451  -1.82387  -0.348224    0.620387   -0.392839  -0.0823562
H  0.446009  0.551287  0.923193    0.280356   -0.575345  -0.393343 
H  0.249259 -3.24146   1.11889    -0.00253679  0.133515   0.0877417
H  2.25116  -4.61258   1.69392    -0.112608    0.366972  -0.0394024
H  4.80421  -1.28246   1.16025     0.00512723  0.453435  -0.0318838
H  2.81416   0.14211   0.513298    0.0335031   0.720818  -0.188659 
H -1.48874   1.36117   1.00832    -0.042293    0.0316499  0.222886 
H -3.23437   2.93503   0.41362    -0.246965    0.785746   0.619507 
36
Energy=-232.598682375 Properties=species:S:1:pos:R:3:forces:R:3
C -5.80603    2.07183    2.93272   -0.41593   -0.0878838  -0.00308444
N -4.75717    1.13438    3.16868   -0.793159  -1.1359      1.13698   
C -4.41983    0.891476   4.55224    0.162559  -0.0227845  -0.324533  
C -3.84201    0.888088   2.19509    1.66843    0.231652   -1.48836   
C -4.0566    -0.0748292  1.19898    0.307864   0.371974    0.658493  
C -3.11371   -0.266895   0.224712   0.915608  -0.776507   -0.562964  
C -1.90222    0.448043   0.201733  -0.257923  -0.929539    0.0720414 
C -0.78042    0.268549  -0.719169   0.0522053 -0.973001   -1.26254   
C  0.0609354 -0.781921  -0.804262  -1.71769    0.284525    0.647113  
C  1.0265    -1.00025   -1.84914    1.30693    0.0527096   0.169881  
C  0.92026   -0.557583  -3.17417    0.167396  -0.266014    0.125295  
C  1.90103   -0.885552  -4.09606    0.75844   -0.245212   -0.112724  
C  3.03446   -1.61524   -3.69675   -0.525905   0.34717     0.690204  
N  4.04381   -1.97923   -4.66827   -0.353403  -0.79962    -0.506113  
O  5.20863   -1.67837   -4.52305   -0.45898    0.14335     0.378929  
O  3.61977   -2.65896   -5.59344    0.170844   0.445017    0.172229  
C  3.16263   -2.03914   -2.35538    0.402358   0.884007   -1.23456   
C  2.21241   -1.65648   -1.4382    -0.483035  -0.277673   -1.18557   
C -1.68953    1.37513    1.1817    -0.421655   1.17782     0.686984  
C -2.6485     1.63721    2.14302   -0.668976  -0.864649   -0.74621   
H -6.09096    2.61286    3.82924   -0.0428593 -0.128899    0.255672  
H -6.72118    1.67873    2.45895    0.248046  -0.29379     0.221434  
H -5.37093    2.76815    2.27236    0.0848461  1.35239    -1.10697   
H -5.26786    0.346387   4.90671   -0.333193  -0.724887    0.892153  
H -3.46702    0.363675   4.77108   -0.71136    0.292813   -0.629993  
H -4.41894    1.84437    5.03044    0.333056   0.80379     0.938479  
H -4.89732   -0.738458   1.25757   -0.352994   0.116032   -0.0633408 
H -3.28251   -1.09559   -0.465138   0.185905   0.39402    -0.102062  
H -0.709756   1.04159   -1.479      0.172011   0.118605    0.105916  
H -0.0565887 -1.5879    -0.0573456  0.280139   0.506896   -0.39581   
H  0.0701873  0.0236372 -3.49982   -0.0394715 -0.109375    0.0799059 
H  1.85845   -0.560846  -5.1365    -0.168217  -0.0590696   0.361537  
H  4.08509   -2.54859   -2.13925   -0.0260748 -0.152197    0.464247  
H  2.3283    -1.93368   -0.423488   0.0211654 -0.204392    0.703623  
H -0.817915   2.00373    1.13479    0.304827   0.00182436  0.10922   
H -2.53706    2.46914    2.77974    0.228202   0.5268      0.85449   
36
Energy=-234.142262218 Properties=species:S:1:pos:R:3:forces:R:3
C -2.49999   -3.7034    -2.25595    -0.115583    0.507763   0.171801  
N -2.0965    -3.49821   -0.886929   -0.0047257  -0.113018   0.116396  
C -2.69679   -4.32585    0.134179    0.381701    0.12607   -0.00531915
C -1.11943   -2.60135   -0.563537    0.125827    0.148131   0.0174539 
C -0.861009  -1.47864   -1.36793    -0.00321902  0.0781522 -0.0910424 
C  0.0884179 -0.544646  -1.0344     -0.102628    0.0253862 -0.045372  
C  0.85478   -0.670639   0.126559    0.145122   -0.0277723  0.166146  
C  1.84247    0.293613   0.537474    0.0478455  -0.0676223 -0.044266  
C  2.16764    1.43211   -0.106703    0.0905918  -0.112775   0.154077  
C  3.15867    2.3907     0.308873    0.0440522  -0.0653336  0.00425338
C  3.99556    2.20802    1.42817    -0.079268    0.279794  -0.278018  
C  4.92074    3.16638    1.76605     0.00603576  0.173728  -0.2091    
C  5.03611    4.33344    1.00682    -0.178095   -0.112216  -0.392941  
N  6.02759    5.30713    1.32359    -0.0151837  -0.0952111  0.349057  
O  6.73365    5.10336    2.29956    -0.0862268   0.0582405 -0.201647  
O  6.10805    6.28975    0.611983    0.0701913   0.0652479 -0.0246799 
C  4.21904    4.52889   -0.114806    0.0830686   0.103492   0.130907  
C  3.30526    3.56181   -0.457856    0.0559628   0.0141815  0.21109   
C  0.621639  -1.80662    0.917788   -0.0795654   0.0552039 -0.0180752 
C -0.33585   -2.7407     0.594805    0.119991    0.337331  -0.0921921 
H -2.70486   -4.75155   -2.40969    -0.0778363  -0.338199  -0.08575   
H -1.69206   -3.39065   -2.91316     0.0163472  -0.0979847 -0.09423   
H -3.39848   -3.12188   -2.51934     0.0825009  -0.120302   0.0933118 
H -2.28713   -5.34587    0.151871   -0.100735    0.0848521 -0.116717  
H -2.49173   -3.86017    1.09441    -0.135727   -0.069062   0.116068  
H -3.77388   -4.36285    0.00933875 -0.162909   -0.0839993 -0.184575  
H -1.44201   -1.29189   -2.25418    -0.12236    -0.119735  -0.0985074 
H  0.209163   0.316329  -1.67726     0.0168052  -0.0808471  0.038964  
H  2.3697     0.0569818  1.44955    -0.0535832  -0.10293    0.105498  
H  1.65376    1.67121   -1.01874    -0.100343    0.140057  -0.202917  
H  3.92956    1.31269    2.01959    -0.0346818  -0.0593759  0.0387342 
H  5.58569    3.04214    2.59903     0.0988572  -0.0636611  0.212218  
H  4.30818    5.44568   -0.690209    0.0660363  -0.205185   0.124349  
H  2.67937    3.70936   -1.32458    -0.0303472  -0.028232  -0.00127988
H  1.20697   -1.94504    1.81584     0.00935745 -0.0167382  0.00356074
H -0.467561  -3.58588    1.2393      0.0227255  -0.21743    0.132745  
36
Energy=-232.911878324 Properties=species:S:1:pos:R:3:forces:R:3
C  2.90719   0.880764  -5.52057    0.136907   -0.198436    0.326481   
N  3.08929   1.56843   -4.26635    0.663427   -0.0720446   0.292111   
C  3.71922   2.86935   -4.26223   -0.494669    0.0357003  -0.50055    
C  2.63733   1.03167   -3.09535   -0.113469   -0.357275    0.381341   
C  2.50461  -0.357328  -2.9299     0.00580686  0.21086    -0.0338899  
C  2.09269  -0.915249  -1.74498   -0.104586   -0.206191    0.992391   
C  1.77584  -0.121763  -0.639985  -0.328211    1.90345    -0.0112942  
C  1.36641  -0.425536   0.729976  -0.659599   -1.87789     0.809744   
C  0.189396 -0.207879   1.34978   -0.610358    0.23382    -1.69829    
C -0.413677 -0.70945    2.57566    1.57787    -0.505901    1.21724    
C -1.59883  -1.44698    2.7707     0.738335    0.696415   -0.551251   
C -1.91836  -1.92906    4.01733    0.436465   -0.00299799  0.650829   
C -1.07448  -1.68731    5.10415    0.51726     0.358126   -0.809875   
N -1.37688  -2.22293    6.38989   -0.345039   -0.6148      0.78222    
O -1.31294  -3.43529    6.52643   -0.0603183   0.573762   -0.212037   
O -1.6909   -1.44884    7.2734     0.220401   -0.0710147  -0.249287   
C  0.112693 -0.963796   4.9281    -0.46071    -0.10538     0.567978   
C  0.435859 -0.495924   3.67727   -0.393001   -0.215331    0.219328   
C  1.87743   1.2681    -0.809764   0.0616547   0.00339887 -0.514679   
C  2.30003   1.83309   -1.9912     0.035001   -0.280315   -0.0912513  
H  3.46021   1.3995    -6.28824    0.126174    0.0923308  -0.218028   
H  1.84922   0.880434  -5.77195   -0.225635   -0.0606893  -0.209889   
H  3.24867  -0.166431  -5.48074    0.0147568   0.387173   -0.0436721  
H  4.65254   2.90078   -4.84232   -0.186629   -0.255418    0.172426   
H  3.00896   3.55042   -4.72334    0.0149123   0.597311   -0.195193   
H  3.90122   3.21809   -3.25113    0.222239   -0.180709   -0.0541007  
H  2.77284  -1.0335    -3.72281   -0.0607766   0.00476861 -0.0981522  
H  2.05006  -1.99327   -1.67293   -0.0838144  -0.0150005   0.0915079  
H  2.09328  -1.05244    1.22445    0.0471658  -0.400187    0.346706   
H -0.536146  0.420776   0.868707  -0.252945    0.231581   -0.857838   
H -2.25667  -1.65251    1.94563   -0.0356742   0.0408847  -0.185597   
H -2.80226  -2.51283    4.18877   -0.230498   -0.0904177  -0.100805   
H  0.754816 -0.770522   5.78242   -0.113336   -0.0928411  -0.145611   
H  1.35258   0.0568125  3.54      -0.0248032  -0.0350563  -0.0336351  
H  1.6254    1.914      0.0194217  0.00741244  0.00730934 -0.0363024  
H  2.35808   2.90038   -2.05881   -0.0417108   0.261002    0.000916363
36
Energy=-233.207422049 Properties=species:S:1:pos:R:3:forces:R:3
C  4.74649   -2.74554   3.72479  -0.249611   -0.210528    0.0926234 
N  3.52597   -3.05336   3.02137  -0.376996   -0.212249   -0.0200831 
C  2.80891   -4.27201   3.32176   0.400368    0.148609    0.667454  
C  3.0034    -2.18035   2.11123  -0.0959685   0.380721   -0.403594  
C  3.8217    -1.28396   1.40328  -0.109827   -0.103865    0.12444   
C  3.31792   -0.429659  0.453871 -0.489494    0.332386   -0.815502  
C  1.95506   -0.405081  0.14888  -1.59146    -0.738396    0.81963   
C  1.1521     0.322676 -0.835021  1.30017     1.37947    -0.698162  
C  0.102178   1.15288  -0.675916  0.985408   -0.574129    0.489706  
C -0.447692   2.05932  -1.65293  -0.449865   -0.260333   -0.822959  
C  0.297504   2.62039  -2.70956  -0.368278   -0.324336    0.458226  
C -0.315967   3.42366  -3.64069  -0.657453    0.106153   -0.148081  
C -1.68277    3.69656  -3.54507   0.222335   -0.664399    0.664188  
N -2.32716    4.49117  -4.53746  -0.53245     0.786686   -0.433203  
O -2.75625    5.58438  -4.20081   0.171951   -0.574919   -0.0316099 
O -2.42776    4.03031  -5.65813   0.208618    0.0448938   0.261006  
C -2.44211    3.14052  -2.50676   0.0254306   0.541966   -0.355019  
C -1.82797    2.32618  -1.58611   0.406582    0.17065     0.0735882 
C  1.12885   -1.27723   0.875229  0.321271   -0.184981    0.500647  
C  1.62893   -2.1435    1.82027   0.252912    0.182426   -0.189973  
H  5.53045   -2.55561   3.00816   0.481001    0.00846792 -0.0442819 
H  5.01608   -3.60032   4.34055   0.113671    0.0137072  -0.0266828 
H  4.6458    -1.86823   4.38433  -0.113204   -0.120427   -0.212013  
H  3.08356   -5.11858   2.67643   0.0064452   0.266655   -0.0752308 
H  3.06828   -4.52674   4.34587  -0.121365   -0.312845    0.168165  
H  1.73657   -4.11164   3.28369   0.0499105  -0.201239   -0.00325447
H  4.88726   -1.27677   1.55297   0.0447834   0.0401056   0.121653  
H  4.00867    0.206498 -0.082134 -0.0681544   0.0923668  -0.0349152 
H  1.61663    0.270975 -1.80836  -0.00617394  0.221382   -0.456097  
H -0.370738   1.20459   0.286751 -0.140144   -0.0443179   0.365043  
H  1.34821    2.41472  -2.80677   0.116898   -0.0306026   0.110293  
H  0.222872   3.84455  -4.4677    0.228876    0.072025   -0.125206  
H -3.50123    3.36984  -2.43451   0.197775   -0.0886042  -0.0627915 
H -2.41324    1.89342  -0.789296  0.0207154  -0.0400003   0.00227822
H  0.0663848 -1.27465   0.676663  0.0400813  -0.0365293   0.0219812 
H  0.94781   -2.78563   2.34064  -0.224751   -0.0659707   0.0177358 
36
Energy=-232.986254 Properties=species:S:1:pos:R:3:forces:R:3
C  3.29222   -2.57611  -4.89412   -0.144734    0.17931     0.129052 
N  2.52419   -2.88435  -3.71333   -0.0116991   0.251696    0.443001 
C  2.07698   -4.24129  -3.49611    0.0565276   0.0573711  -0.215612 
C  2.2837    -1.9348   -2.76247   -0.00218669  0.252684    0.132939 
C  2.24612   -0.567968 -3.08598    0.0570864   0.024158    0.188525 
C  1.96318    0.396117 -2.15032   -0.182988    0.48746     0.524626 
C  1.70429    0.062292 -0.818943  -1.19409    -1.51527     1.56539  
C  1.16226    0.863101  0.285703   0.941306    1.72657    -0.558463 
C  0.534285   0.618547  1.45306   -0.938602   -1.81362    -0.0410773
C  0.0510995  1.45257   2.54628    1.18559     1.49264    -0.822951 
C -1.0149     1.30005   3.45565    0.660995   -0.355607   -0.758621 
C -1.27068    2.27142   4.39353    0.512826    0.429504    0.198045 
C -0.480239   3.42196   4.4503     0.341891   -0.493845   -0.517191 
N -0.717421   4.40689   5.45288   -0.145094    0.769483    0.267944 
O -0.935048   5.55147   5.08527    0.207416   -0.470722    0.0540288
O -0.673809   4.05682   6.61647   -0.145237   -0.103106   -0.206968 
C  0.589657   3.58731   3.56046   -0.309806    0.404092    0.28169  
C  0.85114    2.60719   2.63369   -0.391212    0.498393    0.514242 
C  1.77079   -1.29946  -0.484196   0.140608   -0.564583   -0.544751 
C  2.04314   -2.27152  -1.41936    0.00352837  0.400589    0.0968618
H  2.93085   -3.1774   -5.71394   -0.0699494  -0.140582   -0.352131 
H  4.33707   -2.81023  -4.70448    0.338529   -0.0588142  -0.12453  
H  3.22663   -1.51253  -5.17573   -0.0309296  -0.605451    0.137033 
H  2.06786   -4.53951  -2.43802    0.181162    0.103083   -0.549    
H  1.06173   -4.30972  -3.87761   -0.378209   -0.244522   -0.0123297
H  2.69087   -4.92906  -4.0681     0.186588   -0.108947    0.060671 
H  2.3918    -0.238872 -4.10006    0.0271341   0.0387349  -0.0296018
H  1.91128    1.42628  -2.47466   -0.0405979   0.0602424   0.0735247
H  1.44667    1.88101   0.0647189 -0.365749    0.722019    0.179536 
H  0.240848  -0.389749  1.67731   -0.0980311  -0.795147   -0.321825 
H -1.62877    0.417735  3.43515   -0.0933079  -0.149872   -0.130808 
H -2.06099    2.16988   5.11224   -0.216597   -0.125898    0.0746014
H  1.18952    4.4916    3.60493   -0.104356   -0.169312    0.0726185
H  1.67818    2.73152   1.95157   -0.0464911  -0.00570828  0.135648 
H  1.59115   -1.59345   0.540286   0.0541649  -0.0257676  -0.10878  
H  2.07904   -3.29397  -1.10258    0.0145086  -0.151258    0.164664 
36
Energy=-233.319987372 Properties=species:S:1:pos:R:3:forces:R:3
C -4.49869  -1.53194   0.446686   0.200846  -0.335092   0.376685  
N -3.24808  -2.02942  -0.0706182 -0.123835  -0.119793   0.0737985 
C -3.24939  -3.27618  -0.801194   0.140536   0.187433   0.0114974 
C -2.09583  -1.30656   0.0451004  0.160038   0.225951   0.0833234 
C -1.90862  -0.390461  1.09393    0.136022   0.0695944 -0.124633  
C -0.739541  0.312479  1.2492     0.69576    0.288464   0.111212  
C  0.326178  0.154966  0.36013    1.42294   -1.5296    -1.40153   
C  1.7231    0.606583  0.409395  -0.920237   1.67216    1.04647   
C  2.833     0.399702 -0.32695   -1.26279   -0.0355735 -0.168322  
C  4.07858   1.12442  -0.263229   0.48093    0.0974983  0.74784   
C  4.17901   2.49843   0.0344066 -0.0497378 -0.657175  -0.0390987 
C  5.41184   3.09365   0.154482   0.627849  -0.254815   0.0877844 
C  6.57701   2.34364  -0.0234256 -0.666508  -0.633258  -0.00803215
N  7.85854   2.94433   0.144784   0.673092   0.571732   0.294522  
O  8.14376   3.36646   1.2552    -0.273087  -0.146161  -0.475828  
O  8.59022   3.01307  -0.82389   -0.15726   -0.208055   0.154944  
C  6.49745   0.974382 -0.310921   0.328406   0.477927  -0.16129   
C  5.26315   0.379884 -0.415828  -0.237439   0.28587   -0.228365  
C  0.132718 -0.736392 -0.707066  -0.765191  -0.402826  -0.0835877 
C -1.03239  -1.45199  -0.86216    0.0788751  0.150213   0.116383  
H -5.11327  -1.1953   -0.373801  -0.424312   0.182224  -0.306358  
H -4.29693  -0.69863   1.11555   -0.270201  -0.048389  -0.146034  
H -5.05021  -2.29909   1.01423    0.235424   0.105812  -0.176675  
H -3.01819  -3.15408  -1.869     -0.229415   0.0250326  0.155808  
H -2.48858  -3.91389  -0.359126   0.207323  -0.257297  -0.06068   
H -4.20565  -3.7754   -0.685378  -0.119662   0.101967  -0.0716038 
H -2.6685   -0.249157  1.84259   -0.0224846  0.033669   0.0661938 
H -0.646765  0.972071  2.10094    0.0939599  0.0410464  0.0105175 
H  1.76149   1.35321   1.18845    0.634706   0.378265   0.323279  
H  2.806    -0.346519 -1.09862    0.131847  -0.360568  -0.159884  
H  3.29479   3.0911    0.184875  -0.166771  -0.0198356 -0.0564307 
H  5.51694   4.1322    0.403092  -0.0901508  0.251863   0.0218552 
H  7.40938   0.403718 -0.460161  -0.171165   0.11211    0.0969113 
H  5.20128  -0.675657 -0.632014  -0.0426893 -0.013597   0.0299972 
H  0.930448 -0.872071 -1.42364   -0.204243  -0.0444279  0.0309671 
H -1.11955  -2.11781  -1.69651   -0.0513786 -0.192367  -0.171638  
36
Energy=-233.342711989 Properties=species:S:1:pos:R:3:forces:R:3
C -3.04955  -1.11894      3.93437    0.255394     0.422607  -0.175276  
N -1.62844  -1.29845      3.76909    0.152938     0.419006   0.378164  
C -0.866639 -1.86909      4.85678   -0.3908      -0.430852  -0.144727  
C -1.00786  -0.983035     2.59478    0.123345     0.217441  -0.353772  
C -1.52487   0.000540998  1.73479   -0.127571    -0.207878   0.06045   
C -0.890253  0.359836     0.571538   0.354204     0.0220124 -0.548378  
C  0.306078 -0.245571     0.180013   1.44516      0.0279042  1.42508   
C  1.22583   0.189528    -0.871068  -0.566244     0.117959  -1.37892   
C  2.51664   0.570836    -0.944002  -1.04498     -1.11005    0.964701  
C  3.2944    0.857531    -2.12569   -0.156777     0.556663  -0.873441  
C  3.23715   0.10992     -3.31916   -0.0929156    0.420389   0.593672  
C  3.94533   0.514207    -4.42533    0.521233     0.431185  -0.0902355 
C  4.73347   1.66664     -4.37526   -0.447179     0.0204705  0.700059  
N  5.4284    2.11434     -5.53633    0.61539     -0.0395716 -0.585038  
O  6.22203   1.34573     -6.05783   -0.469036     0.170586   0.193502  
O  5.20187   3.24069     -5.93437    0.0304592   -0.13461    0.218351  
C  4.79588   2.42798     -3.20039    0.149476    -0.0291544 -0.518932  
C  4.07492   2.02844     -2.10107    0.0575203   -0.467709   0.0316187 
C  0.810735 -1.25046      1.02047   -0.0918388    0.168223   0.263886  
C  0.185322 -1.60761      2.19304   -0.233804     0.0974399 -0.162149  
H -3.36913  -1.64416      4.82108   -0.11399     -0.125219   0.188111  
H -3.56053  -1.52754      3.06579   -0.1756      -0.0595247 -0.0859575 
H -3.33097  -0.0573718    4.0276     0.0566821   -0.171495   0.0845866 
H -1.26275  -1.60019      5.84641    0.0419438    0.142413  -0.420749  
H -0.935489 -2.94779      4.74439    0.158991    -0.521252   0.36155   
H  0.181777 -1.59747      4.79265   -0.000954286  0.253835   0.045763  
H -2.41895   0.54107      1.99233   -0.13702     -0.0721463  0.0998808 
H -1.32162   1.15208     -0.0246174  0.0961063    0.0238588 -0.0579948 
H  0.6542    0.151792    -1.78631    0.172798     0.331076  -0.766989  
H  3.09029   0.618734    -0.0375371  0.0887673    0.1841     0.453245  
H  2.62885  -0.774291    -3.38153   -0.104951    -0.0949872  0.119644  
H  3.90125  -0.0233653   -5.35297   -0.0315736   -0.220829  -0.148173  
H  5.42198   3.31485     -3.16851   -0.186328    -0.134768  -0.0543235 
H  4.11842   2.61722     -1.19764   -0.0295966   -0.0285072  0.0307302 
H  1.72677  -1.75168      0.741323   0.0132417    0.0397397  0.00970778
H  0.620171 -2.38119      2.79265    0.0675068   -0.218358   0.142358  
36
Energy=-233.714454657 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81798  -0.869328  -0.649508   0.154675  -0.0271897  -0.424849  
N  5.73268  -0.96733   -1.59384    0.227984  -0.165806    0.0948538 
C  6.04189  -1.28707   -2.96875   -0.0853799 -0.549257    0.257919  
C  4.43633  -0.828657  -1.18907   -0.246355  -0.00276979  0.0643967 
C  4.09943  -0.0586589 -0.0630497 -0.122182   0.0235243   0.0358822 
C  2.79759   0.126066   0.332019   0.054703   0.146648   -0.0845126 
C  1.73696  -0.453664  -0.367972   0.0317391  0.143949   -0.161567  
C  0.356781 -0.227933  -0.0214781 -0.215319  -0.257707    0.272243  
C -0.143684  0.732315   0.781234   0.319778  -0.524604    0.0100984 
C -1.52315   0.889073   1.1656    -0.325954   0.103945   -0.080553  
C -2.47482  -0.149757   1.124      0.280168   0.46673    -0.0403949 
C -3.7813    0.0922069  1.47491   -0.187086   0.426881    0.37273   
C -4.17961   1.37159    1.87024    0.802654   0.0375078  -0.0599558 
N -5.52416   1.61059    2.27835   -0.732196   0.388655   -0.024523  
O -6.16598   2.44651    1.6604     0.372842  -0.235868    0.254876  
O -5.95123   0.981887   3.22743    0.119176  -0.0871396  -0.230672  
C -3.24592   2.4151     1.92653   -0.535419  -0.0802022  -0.103545  
C -1.93759   2.16576    1.58885   -0.0167367 -0.28481    -0.0471825 
C  2.07024  -1.24902   -1.47576   -0.0340483  0.020734    0.124027  
C  3.37216  -1.42928   -1.88332   -0.287408   0.290145    0.365391  
H  6.47213  -0.366835   0.240509   0.207742  -0.0209416   0.170777  
H  7.6207   -0.293212  -1.10361    0.191326   0.119721    0.0532403 
H  7.22258  -1.85521   -0.368191  -0.178356   0.0885516  -0.130933  
H  6.94578  -1.9053    -3.06549   -0.218772   0.252923    0.201937  
H  5.2005   -1.85058   -3.36305    0.298333  -0.0872688  -0.317495  
H  6.14459  -0.387207  -3.56604    0.192119   0.274927   -0.102047  
H  4.85975   0.454545   0.499458   0.0452063  0.0333134   0.0551035 
H  2.6056    0.762883   1.1845    -0.0261412 -0.0943443  -0.0194242 
H -0.329649 -0.946359  -0.444009  -0.13145   -0.0050441  -0.205662  
H  0.532988  1.44617    1.21203    0.122825   0.313738   -0.00535133
H -2.1867   -1.14353    0.832212   0.095675  -0.0665394  -0.0603956 
H -4.52066  -0.685483   1.47433   -0.0959571 -0.241424   -0.0509122 
H -3.56917   3.40875    2.22269    0.0495287 -0.214806   -0.015558  
H -1.21698   2.96771    1.63705    0.0298226 -0.0180521  -0.00762048
H  1.27598  -1.72607   -2.03239   -0.0133678 -0.00982583 -0.0101191 
H  3.56267  -2.04691   -2.73731   -0.144169  -0.158294   -0.150202  
36
Energy=-233.506717386 Properties=species:S:1:pos:R:3:forces:R:3
C  3.81209    2.59287    -4.44291  -0.5905     -0.206255   -0.306905  
N  3.554      1.206      -4.14441  -0.321257   -0.383717   -0.00569451
C  3.89677    0.194847   -5.11886   0.521937    0.626998   -0.15934   
C  3.04233    0.82432    -2.93772  -0.272631    0.010902    0.364075  
C  2.2366     1.68895    -2.17776  -0.00145282 -0.0564698   0.0427463 
C  1.67912    1.30565    -0.983067 -0.173091   -0.116631   -0.0540119 
C  1.89412    0.029472   -0.457549 -0.16185     0.160119   -0.450341  
C  1.24186   -0.434285    0.742246 -0.172862   -0.19858     0.692847  
C  0.0532102 -0.0604099   1.25627   0.473395   -0.21619    -0.913055  
C -0.588699  -0.560521    2.44754   0.22335    -0.156056    0.850397  
C -0.508243  -1.89677     2.88863   0.0592128   0.711919   -0.197542  
C -1.08185   -2.26929     4.08059  -0.328936    0.367301    0.555269  
C -1.75537   -1.32823     4.86325   0.490551    0.49663    -0.837265  
N -2.30829   -1.70476     6.12181  -0.776553   -0.285572    0.854043  
O -3.50129   -1.96444     6.16513   0.612413    0.166699   -0.129631  
O -1.5652    -1.73137     7.08385  -0.0899654  -0.0189706  -0.35789   
C -1.83809    0.00693944  4.44572  -0.278577   -0.466761    0.392536  
C -1.25079    0.378475    3.26041  -0.0585477  -0.358652   -0.341177  
C  2.72342   -0.827703   -1.19807  -0.0408594   0.135074    0.261035  
C  3.27633   -0.453456   -2.40133  -0.315416    0.264425    0.331603  
H  4.87811    2.75801    -4.46673   0.504642    0.185101   -0.0761807 
H  3.3659     3.20967    -3.66641   0.239492    0.0504265  -0.16157   
H  3.38201    2.89858    -5.41058   0.0774422  -0.187735    0.194787  
H  3.12894    0.0484747  -5.89191  -0.0311439   0.108595    0.254573  
H  4.80534    0.542355   -5.6033    0.213443   -0.116021   -0.333715  
H  4.12117   -0.751338   -4.63777  -0.11549     0.0502144  -0.232029  
H  1.99102    2.67193    -2.54012  -0.012908    0.0848181  -0.0361499 
H  1.03675    2.00672    -0.468304  0.0580008  -0.0645777   0.0777903 
H  1.83647   -1.14295     1.2991   -0.0380096  -0.325265    0.117763  
H -0.541031   0.649984    0.712885 -0.0769062   0.395382   -0.149971  
H  0.0140183 -2.63408     2.30609   0.0427076  -0.0095846  -0.167636  
H -1.01549   -3.27427     4.45079   0.0446468  -0.271197   -0.0433702 
H -2.37529    0.727395    5.05557   0.164816   -0.128096   -0.0855955 
H -1.30963    1.40764     2.94088   0.0341185  -0.00203029 -0.027334  
H  2.92447   -1.81793    -0.814293 -0.0039304  -0.0247692   0.0077453 
H  3.89993   -1.15272    -2.92018   0.100716   -0.221474    0.0691958 
36
Energy=-232.910435579 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75617   1.57204    0.823187  -0.0865992  0.215322   0.292681   
N  5.61783   1.34958    1.67988    0.0453917 -0.322726   0.301894   
C  5.71047   1.68888    3.08182    0.156922   0.613238  -0.341523   
C  4.44348   0.871966   1.17354   -0.358823  -0.258145  -0.277912   
C  4.41631   0.0674626  0.0218679  0.0343237  0.130023   0.1654     
C  3.24861  -0.456174  -0.475394  -0.883926  -0.448012  -0.0573849  
C  2.02019  -0.206022   0.14058   -0.320361   1.35469    1.13956    
C  0.655003 -0.650078  -0.131204  -0.607337  -1.00464   -1.71904    
C -0.396912  0.0451355 -0.607691   0.325207   1.86857   -0.225025   
C -1.71907  -0.296435  -1.12       0.307074  -2.10394    0.666258   
C -2.6382    0.414022  -1.91814    1.0152    -0.0961886  0.647393   
C -3.81083  -0.179103  -2.3203    -0.278183  -0.696428   0.209391   
C -4.10557  -1.48971   -1.93661    0.925664   0.173603   0.304564   
N -5.29991  -2.12424   -2.3865    -0.762467  -0.480842  -0.535332   
O -5.19075  -2.99162   -3.2399     0.089967   0.368001   0.517691   
O -6.35749  -1.76137   -1.90873    0.292608   0.0446635 -0.0872451  
C -3.20002  -2.21517   -1.15077   -0.495659  -0.127747  -0.246349   
C -2.0221   -1.62363   -0.762838  -0.826491  -0.0704313 -0.260986   
C  2.0383    0.62233    1.27388    0.434389   0.151378  -0.051063   
C  3.20637   1.14139    1.78359    0.15339   -0.1698    -0.187649   
H  7.00941   0.649826   0.323563   0.358722  -0.23692   -0.242679   
H  7.59364   1.89473    1.4372     0.0492081 -0.034784  -0.0304498  
H  6.57003   2.34945    0.0643715 -0.109235  -0.168812   0.18567    
H  6.66522   1.3887     3.5367    -0.231707  -0.113241  -0.301437   
H  5.63253   2.77137    3.13757    0.079237   0.447928   0.477962   
H  4.88456   1.26962    3.64676    0.127475  -0.245421  -0.0334795  
H  5.32825  -0.204223  -0.480548   0.0734062  0.0960032 -0.0536939  
H  3.30328  -1.09981   -1.3425    -0.115896   0.0183248 -0.0481827  
H  0.570099 -1.72493   -0.0733495 -0.0421429 -0.372794  -0.124713   
H -0.323938  1.11512   -0.66126    0.764499   0.673652  -0.0295496  
H -2.42581   1.41993   -2.23246    0.117831   0.165982   0.00903152 
H -4.51694   0.330861  -2.94702   -0.075894   0.243788  -0.0953641  
H -3.44519  -3.22878   -0.847383   0.035853   0.161709  -0.12465    
H -1.32194  -2.18359   -0.162049  -0.195526   0.0324325 -0.0404113  
H  1.10418   0.850116   1.76763    0.027412   0.0147334 -0.000317734
H  3.15543   1.76613    2.65201   -0.0235282  0.176823   0.196942   
36
Energy=-233.385577466 Properties=species:S:1:pos:R:3:forces:R:3
C  5.54201  -3.50392    1.83022   -0.571976   0.0647059   0.255285  
N  5.11393  -2.13782    2.00235    0.0757073  0.40337     0.148042  
C  5.95532  -1.21213    2.7267     0.421709  -0.555774   -0.174356  
C  3.95121  -1.68587    1.44791   -0.44145    0.0410045  -0.124802  
C  2.87564  -2.55358    1.19386    0.132748   0.0387493  -0.0235442 
C  1.68447  -2.10774    0.676815  -0.813334   0.439613   -0.166179  
C  1.4855   -0.759932   0.368855   0.803212   2.0157     -0.15267   
C  0.319137  0.0218632 -0.0576694 -1.08765   -1.43926    -0.334651  
C  0.17395   1.11256   -0.836256   0.930078  -0.496698    1.30928   
C -1.05605   1.72184   -1.28514   -0.892258  -0.0679408  -0.276613  
C -2.11557   2.15347   -0.461911   0.49631   -0.341402   -0.368113  
C -3.2733    2.6402    -1.01988   -0.123233   0.0758752  -0.493488  
C -3.41316   2.70597   -2.40836    0.566039  -0.0581457  -0.0166813 
N -4.59209   3.25685   -2.98982   -0.44866   -0.112947    0.120271  
O -5.61359   3.25217   -2.31968    0.315186   0.0771349  -0.121401  
O -4.51758   3.68981   -4.12357    0.0115577 -0.040025    0.0314477 
C -2.36726   2.28992   -3.24313   -0.295544   0.197356   -0.00066533
C -1.20577   1.81746   -2.6813    -0.0737855  0.119219    0.241533  
C  2.56767   0.106022   0.592215   0.725399  -0.369904    0.162168  
C  3.76031  -0.332579   1.12028   -0.29422   -0.147144   -0.0548439 
H  6.59428  -3.57384    2.05844    0.254208  -0.0986871   0.0385115 
H  5.3736   -3.79942    0.797355   0.0201451 -0.110195   -0.140551  
H  4.989    -4.20224    2.47932    0.156456   0.116904   -0.0264172 
H  5.68019  -1.09648    3.78477   -0.156129  -0.0523297  -0.212865  
H  6.96066  -1.62202    2.67945    0.270689   0.149484    0.186779  
H  5.97203  -0.241861   2.24156    0.0670031  0.0378875   0.157242  
H  2.93992  -3.5975     1.44681    0.157555  -0.0955031  -0.0172071 
H  0.883979 -2.82213    0.542672  -0.0759085  0.0422885  -0.0713068 
H -0.569276 -0.521995   0.226573  -0.647922   0.091986   -0.112266  
H  1.05155   1.6639    -1.11714    0.365558  -0.00225871 -0.45334   
H -2.02417   2.12047    0.608744   0.121561  -0.0939317   0.122681  
H -4.08585   2.99675   -0.416489  -0.157526   0.0428889   0.187888  
H -2.49172   2.33319   -4.32118   -0.0112911  0.0507723   0.230155  
H -0.39794   1.50183   -3.32358    0.0281997 -0.0542295   0.0442403 
H  2.45499   1.15359    0.351033   0.096883  -0.085535    0.102699  
H  4.5487    0.376976   1.26867    0.0746829  0.216975    0.00374136
36
Energy=-233.807307906 Properties=species:S:1:pos:R:3:forces:R:3
C  3.75734  -1.68781   4.81249  -0.0320577  -1.09051    -0.585088 
N  2.7574   -2.40129   3.99659   0.654336    0.61592     0.364214 
C  2.49268  -3.76018   4.32201   0.259204   -0.915389    0.268649 
C  2.20381  -1.8073    2.89431   0.292421    0.479323   -0.461817 
C  2.96614  -0.967638  2.06751  -0.035465   -0.0527422  -0.171507 
C  2.41984  -0.300742  1.00138   0.429351    0.489957   -0.446367 
C  1.07546  -0.402671  0.663454 -0.510191   -0.231607    0.470618 
C  0.437706  0.242039 -0.449339  0.298126    0.020808   -0.273115 
C  0.943218  1.22096  -1.21516   0.160929    0.353083   -0.302462 
C  0.377094  1.78705  -2.41865  -0.240112   -0.0665528  -0.0579161
C -0.957908  1.60715  -2.84122   0.338403   -0.219542    0.817145 
C -1.39952   2.14701  -4.00967  -0.405507    0.249474   -0.913755 
C -0.529732  2.90201  -4.81469  -0.390287   -0.274566    0.269496 
N -1.00446   3.43376  -6.05957   0.493386    0.41401     0.370133 
O -2.17818   3.36603  -6.32658  -0.751145   -0.379322    0.0910963
O -0.195523  3.98692  -6.77476   0.483471    0.0604234  -0.196058 
C  0.771605  3.16349  -4.37892  -0.56586    -0.257084   -0.572367 
C  1.21587   2.57367  -3.22322  -0.345277    0.320979    0.0559535
C  0.30919  -1.26654   1.46909   0.0786434   0.305728   -0.68714  
C  0.874311 -1.96336   2.5038   -0.391562   -0.0443455   0.0574452
H  3.37082  -1.58897   5.82243   0.00894076 -0.0973614   0.223039 
H  3.93077  -0.702001  4.41872  -0.0509565   0.275532   -0.179611 
H  4.73801  -2.22663   4.84395  -0.708443    0.221051   -0.038767 
H  1.85922  -3.91253   5.21375   0.197512    0.192069   -0.172435 
H  2.0523   -4.29601   3.48854  -0.470559    0.233245   -0.227227 
H  3.43797  -4.31668   4.46179  -0.0576321   0.342259    0.358466 
H  4.02876  -0.936478  2.1744    0.392684    0.179873    0.313644 
H  3.06616   0.307692  0.370008 -0.0692498  -0.18039     0.176446 
H -0.496748 -0.182467 -0.750945 -0.494156   -0.154963    0.0540848
H  1.90002   1.65976  -0.984624  0.21133    -0.0739244   0.231482 
H -1.65337   1.07983  -2.19525   0.169441   -0.00483179 -0.178572 
H -2.42687   1.98496  -4.35139   0.428314    0.131301    0.116688 
H  1.37552   3.78844  -5.01548   0.229649    0.0199992   0.111948 
H  2.2041    2.80692  -2.89862   0.506035   -0.0782894   0.20786  
H -0.746438 -1.35223   1.21488   0.249177   -0.23562     0.278292 
H  0.23189  -2.62315   3.02616  -0.362892   -0.547991    0.627501 
36
Energy=-232.992061574 Properties=species:S:1:pos:R:3:forces:R:3
C  1.60302  -0.0699202  -5.8347    0.860103    0.545929   0.0994689 
N  2.26962   0.698414   -4.76701  -0.244336   -0.0715336 -0.649445  
C  3.4334    1.45045    -5.09008   0.422841    0.726277  -1.22956   
C  1.8703    0.577649   -3.46307  -0.376082   -0.76171    0.54958   
C  1.44564  -0.657644   -2.94975   0.0750732   0.168498  -0.0303661 
C  0.969864 -0.792449   -1.67097  -0.0720816  -0.586177   0.724327  
C  0.869194  0.279961   -0.792478  1.09997     0.359028  -0.560649  
C  0.553675  0.216924    0.615081 -0.618278   -0.605316   1.01829   
C  0.995735 -0.603127    1.58069  -0.0436481  -0.599282  -1.15593   
C  0.6437   -0.710771    2.98336  -0.503793    0.989279   1.03218   
C -0.647956 -0.973881    3.48888   0.583579   -0.0265835 -1.26503   
C -0.90233  -0.907964    4.82406  -0.188249    0.246859   1.40985   
C  0.124861 -0.581654    5.72574  -0.101517   -0.625475  -0.763702  
N -0.165121 -0.516472    7.12954  -0.0717458   0.753025   0.451668  
O  0.347226 -1.28783     7.90156   0.399861   -0.522041  -0.225345  
O -0.887971  0.390825    7.48474  -0.386844    0.107031  -0.225382  
C  1.42878  -0.397953    5.25904  -0.872999   -0.0582073  0.767962  
C  1.65957  -0.421027    3.90733  -0.247788   -0.498227  -0.0976979 
C  1.32123   1.51769    -1.28865  -0.448985   -0.455965   0.612066  
C  1.83714   1.63279    -2.55203  -0.16652     0.304968   0.00389917
H  0.599264  0.323588   -5.96426  -0.188523    0.0797771 -0.13793   
H  1.52686  -1.10711    -5.56012   0.00117784 -0.475357  -0.0121613 
H  2.15205  -0.00784746 -6.80822  -0.349323    0.109157   0.972526  
H  3.57618   2.38173    -4.51388  -0.289528   -0.521108  -0.181173  
H  4.34282   0.863022   -5.03011   0.436575   -0.371666   0.541314  
H  3.40901   1.70215    -6.16659  -0.262284    0.34307    0.365526  
H  1.61228  -1.5527     -3.50892  -0.231817   -0.280749  -0.392447  
H  0.689999 -1.78202    -1.31183   0.0633326   0.161038  -0.086869  
H -0.145411  0.975305    0.89883  -0.37206     0.473292   0.361853  
H  1.73073  -1.36068     1.36376   0.357932   -0.104017  -0.525855  
H -1.43172  -1.28891     2.80663   0.13045     0.227754   0.0455567 
H -1.90978  -1.08497     5.21419   0.423813    0.0340349 -0.163929  
H  2.18213  -0.198276    6.00272   0.269056    0.0248954 -0.163222  
H  2.66595  -0.302041    3.57658   0.400871    0.233968  -0.339893  
H  1.24471   2.36576    -0.609509  0.24405    -0.0470951 -0.343726  
H  2.19383   2.59198    -2.82335   0.267715    0.722629  -0.405754  
36
Energy=-232.628542837 Properties=species:S:1:pos:R:3:forces:R:3
C -3.63874   2.99289   -0.320105   0.0457246   0.05019   -1.00783  
N -2.75353   2.60139   -1.43266   -0.407683    0.572967   0.317496 
C -3.15463   2.90256   -2.76412   -0.764735    1.11738   -0.58538  
C -1.64205   1.83439   -1.20763    0.24669    -0.740144   0.660234 
C -1.65148   0.8157    -0.242252   0.00773295  0.015357  -0.313608 
C -0.532176  0.0825052  0.0567445  0.5975     -0.695842   0.564179 
C  0.691109  0.294835  -0.5681    -0.249381    1.85577   -0.569848 
C  1.9552   -0.35007   -0.324017   0.641474   -1.49231    1.36141  
C  2.59765  -0.492939   0.845232  -1.9536     -0.601455   0.678842 
C  3.60538  -1.45532    1.29343    1.7338     -0.0716694 -1.13614  
C  3.52144  -2.73163    1.89103   -1.30571     1.24651   -0.695158 
C  4.64425  -3.45032    2.16405    1.37273    -0.481406   0.529745 
C  5.91149  -2.93243    1.84702   -0.795868    0.310705  -0.101015 
N  7.09957  -3.67227    2.16266    0.229922   -0.876869  -0.284201 
O  7.39154  -3.84734    3.31921   -0.236869    0.270219   0.555094 
O  7.72467  -4.15767    1.24314   -0.0378293   0.356453  -0.351017 
C  6.01699  -1.70899    1.18084    0.460784   -0.898671   0.696974 
C  4.88022  -0.97563    0.955306   0.162305   -0.65157   -0.015615 
C  0.702701  1.29449   -1.5596     0.168534   -0.729461   0.272415 
C -0.431921  1.99001   -1.88274    0.138141    0.229112  -0.143177 
H -3.07242   3.61747    0.364246   0.0294755   0.178626   0.13232  
H -3.97615   2.12351    0.215884  -0.298365   -0.357458   0.259754 
H -4.54025   3.55514   -0.672487   0.922653   -0.494424   0.087918 
H -2.33532   3.10115   -3.47753   -0.259407   -0.134767   0.560509 
H -3.8068    2.14663   -3.18717    0.0233673  -0.758322  -0.22493  
H -3.82588   3.78112   -2.74467    0.548273    0.0923853 -0.0303244
H -2.5763    0.498355   0.188522  -0.329799    0.129235   0.366334 
H -0.605952 -0.722149   0.787255   0.0040307   0.160206  -0.0931212
H  2.31106  -0.926623  -1.15186    0.336865   -0.236725  -0.503965 
H  2.26069   0.0310932  1.72445   -0.549051    0.489808   0.0958862
H  2.54474  -3.16648    2.08073    0.128781    0.152674   0.0552763
H  4.58141  -4.42812    2.65236   -0.00305395  0.407108  -0.231194 
H  7.01163  -1.38707    0.920941  -0.0201305   0.26261   -0.155543 
H  4.98302  -0.0569205  0.424499  -0.0934612   0.499376  -0.112366 
H  1.65686   1.47117   -2.05424   -0.403622    0.142631  -0.0826309
H -0.339539  2.69055   -2.67115   -0.0902135   0.681768  -0.557319 
36
Energy=-233.090105198 Properties=species:S:1:pos:R:3:forces:R:3
C  6.84906    1.12448    1.27574   -1.2374      0.0354201 -0.126567  
N  6.02267    0.959674   0.0655214  0.450306   -0.415486   0.819065  
C  6.66222    1.03133   -1.20298    1.22218     0.0524869 -0.489375  
C  4.65963    0.86615    0.153181  -0.510847    0.304586   0.517     
C  3.94387    1.61802    1.09772   -0.0434413  -0.0997611 -0.113281  
C  2.5884     1.48889    1.25853   -1.2503      0.316573   0.532993  
C  1.82568    0.604888   0.50438   -0.0923594  -1.5951    -2.723     
C  0.400491   0.31639    0.332204  -0.0162473   1.08364    2.38523   
C -0.386583  -0.373322  -0.507505   0.468865    0.0170953 -0.35122   
C -1.79619   -0.664895  -0.374669  -0.213146    0.132417   0.366485  
C -2.69245    0.0620843  0.438576   0.896169    0.198286  -0.221422  
C -3.99617   -0.311976   0.548802  -1.13386    -0.281651   0.181804  
C -4.4743    -1.43035   -0.154932   0.218884    0.172817  -0.205074  
N -5.84696   -1.83304   -0.0399154  0.123993    0.561097   0.725696  
O -6.15295   -2.98743   -0.204992   0.27764    -0.683702  -0.488337  
O -6.63885   -0.983942   0.311969  -0.191894    0.480694   0.015906  
C -3.62829   -2.11657   -1.02964   -0.538718    0.0565017  0.709298  
C -2.30639   -1.75683   -1.09372   -0.189366    0.369649  -0.182459  
C  2.53054   -0.131852  -0.466648   0.466631    0.25201    0.0271341 
C  3.87704    0.0376975 -0.650323  -0.0437339  -0.445956  -0.278765  
H  6.90637    2.18416    1.50581    0.134335    0.26181    0.339953  
H  7.84729    0.760006   1.10943    0.258736   -0.243627  -0.221354  
H  6.42211    0.578724   2.15489    0.127321    0.423056  -0.84023   
H  6.59044    0.116637  -1.81767   -0.0237293   0.205361   0.316573  
H  6.32208    1.87395   -1.79461   -0.623897    0.168264  -0.239405  
H  7.73072    1.28077   -1.06549   -0.288256   -0.494042   0.0991796 
H  4.42769    2.41201    1.6241     0.335763    0.0498882  0.423716  
H  2.07791    2.12541    1.98019    0.114927   -0.0311042 -0.10217   
H -0.0506078  0.697927   1.22401   -1.0756      0.29545    0.497892  
H  0.0196903 -0.816003  -1.40201    0.22142    -0.0891114 -0.179513  
H -2.34754    0.964032   0.935085  -0.00151314 -0.25801    0.00793394
H -4.68513    0.23487    1.20055    0.236172   -0.231222  -0.324918  
H -4.06456   -2.93491   -1.57778    0.201202   -0.109612  -0.150114  
H -1.68593   -2.27918   -1.78548    0.455768   -0.259027  -0.20745   
H  1.94316   -0.829657  -1.06194    0.653792    0.21062    0.0301092 
H  4.31434   -0.525112  -1.4332     0.610209   -0.410306  -0.551313  
36
Energy=-232.604509224 Properties=species:S:1:pos:R:3:forces:R:3
C  6.1521   -2.86961    1.40114   -0.367511   1.3511     0.11809  
N  5.63469  -2.08836    0.262463   0.698707  -0.250604   1.07816  
C  6.55305  -1.70305   -0.755282   0.207034  -0.735587  -1.3668   
C  4.35814  -1.59389    0.277751  -0.776155   0.40721    0.662581 
C  3.78331  -1.11633    1.46573    0.0821833 -0.0902738 -0.288059 
C  2.48306  -0.685636   1.52624   -0.940223   0.573758   0.355424 
C  1.63945  -0.693379   0.421614   1.57223    0.587796  -1.29284  
C  0.332906 -0.0825969  0.245936  -1.69753    0.695433   0.580806 
C -0.098522  1.15993   -0.0191974  1.64272   -0.04828    0.799571 
C -1.41386   1.77345   -0.137483  -1.65754   -1.06821   -0.431022 
C -2.20953   2.31421    0.895779   1.51061   -0.351629  -0.129111 
C -3.50006   2.67923    0.665401  -1.3193     0.482283  -0.380419 
C -4.0613    2.52872   -0.61404    0.639059  -0.0290307  0.0778987
N -5.42474   2.89964   -0.864758  -0.383597   0.293913   0.814072 
O -6.16283   2.12347   -1.41818    0.189582  -0.518749  -0.580641 
O -5.79917   3.965     -0.421277   0.245185   0.303586   0.12222  
C -3.27069   2.07353   -1.6721    -0.956055   0.16014    0.571905 
C -1.98701   1.66551   -1.414      0.0246484  0.477814   0.238085 
C  2.2164   -1.14248   -0.781692  -0.572551   0.291505   0.483589 
C  3.52927  -1.52759   -0.841621   0.0208721 -0.356818  -0.202945 
H  7.23721  -2.83922    1.37333    0.0255474  0.0530904  0.143828 
H  5.8406   -3.89675    1.33105   -0.267052  -0.497149  -0.101731 
H  5.79681  -2.46522    2.3826     0.359012  -0.306426  -0.76926  
H  6.64999  -0.625561  -0.977284  -0.317288  -0.310887   0.370929 
H  7.5411   -2.10847   -0.567892   0.218384   0.18082    0.413611 
H  6.27544  -2.23126   -1.68628   -0.0927456  0.41477   -0.199106 
H  4.39584  -0.952132   2.32563    0.183852  -0.245196   0.405581 
H  2.10001  -0.288827   2.46559    0.104114  -0.0373216 -0.150057 
H -0.408884 -0.845675   0.35472   -0.887792  -0.313032   0.109703 
H  0.602843  1.9623    -0.178747   0.849728   0.0422794  0.107551 
H -1.76535   2.49338    1.87025   -0.090307  -0.255608  -0.114195 
H -4.12595   3.07301    1.47266    0.266304  -0.127063  -0.358511 
H -3.74278   2.0254    -2.6392     0.201374  -0.121941  -0.186486 
H -1.39568   1.34463   -2.24087    0.367145  -0.351336  -0.248149 
H  1.56363  -1.15513   -1.6535     0.433075   0.0151689  0.0216025
H  3.88896  -1.80724   -1.79729    0.484274  -0.315523  -0.675873 
36
Energy=-232.83578197 Properties=species:S:1:pos:R:3:forces:R:3
C  5.57598   -3.67683  -0.652542  -0.778937   1.05063    0.408652 
N  5.05639   -2.62396  -1.54484    0.262274  -0.946491   0.516747 
C  5.87942   -2.24008  -2.64166   -0.408585  -0.178026  -1.40901  
C  3.92464   -1.92517  -1.22058   -0.345034   0.384312   0.660669 
C  3.64858   -1.57588   0.110424   0.0134327  0.0860253 -0.0542195
C  2.48793   -0.94283   0.473658  -0.138586   0.316403   0.710246 
C  1.5005    -0.604659 -0.444257   0.212086  -0.0690149 -0.397065 
C  0.310156   0.145197 -0.14912   -0.577986   0.428179   0.390388 
C  0.0307221  0.860771  0.950956   1.2453     1.22691    2.48985  
C -1.00053    1.809     1.40151   -1.3172    -1.01907   -2.17499  
C -1.19848    2.59027   2.56064    1.57819   -1.00596   -0.565853 
C -2.35002    3.29241   2.74153   -1.2402     0.493029   0.0346872
C -3.36271    3.25545   1.76803    1.07756    0.0931233  0.120977 
N -4.56997    3.9999    1.98497   -0.923069  -0.255466   0.0258637
O -4.72108    5.08654   1.48509    0.517962   0.296851  -0.282859 
O -5.43209    3.44645   2.63482    0.116226  -0.233737   0.292549 
C -3.15739    2.55673   0.57582   -0.688551   0.53135    0.687959 
C -2.01234    1.81631   0.428966  -0.728162   0.973287   0.213256 
C  1.78202   -0.924012 -1.78637   -0.56965    0.305567   0.548385 
C  2.96422   -1.51525  -2.14468   -0.236351  -0.0472868 -0.235877 
H  6.40108   -3.26185  -0.0814389  0.252364  -0.102123   0.356233 
H  5.94453   -4.51221  -1.2211     0.0513395 -0.256176  -0.420926 
H  4.79286   -4.05493   0.0522879  0.522238   0.515177  -0.683571 
H  6.57164   -1.39187  -2.49666   -0.323919  -0.212726   0.339603 
H  6.44438   -3.0894   -3.00938    0.402041  -0.261467   0.268185 
H  5.22963   -2.02055  -3.50906    0.175941   0.385016   0.306152 
H  4.40662   -1.67829   0.856393   0.263631  -0.424721   0.290056 
H  2.34266   -0.660533  1.51566    0.0847714 -0.109412  -0.209541 
H -0.409852   0.161979 -0.940122  -0.204044  -0.0924491 -0.53302  
H  0.735317   0.914778  1.76446    1.01255   -0.69204    0.0506733
H -0.396295   2.67565   3.28742   -0.136492  -0.156369  -0.0202663
H -2.51555    3.87646   3.65255    0.135531  -0.232887  -0.394023 
H -3.94958    2.60514  -0.152578   0.0682701 -0.149338  -0.251667 
H -1.86707    1.3111   -0.498403  -0.0343292 -0.263657  -0.203718 
H  1.01399   -0.665729 -2.5142     0.410619  -0.113008  -0.0758987
H  3.10816   -1.67711  -3.18101    0.24876   -0.264437  -0.79862  
36
Energy=-232.989840514 Properties=species:S:1:pos:R:3:forces:R:3
C  5.21041  -3.22255   2.82548   0.563093     0.726101    -0.226166  
N  5.21615  -1.99563   2.00739   0.474481    -0.750348     0.481475  
C  6.40129  -1.20972   1.97064   1.30656     -0.131489     0.28853   
C  4.06972  -1.54777   1.40786  -1.00859     -0.0261821    0.200403  
C  2.8253   -1.67511   2.04424   0.2452       0.0350852   -0.103498  
C  1.65321  -1.30445   1.43708  -0.944705     0.368586     0.00517827
C  1.60939  -0.780911  0.150255  1.30188      0.678564     0.583221  
C  0.489541 -0.161567 -0.529088 -1.05607     -0.00286948  -0.299117  
C -0.224019  0.949723 -0.292094  1.00791     -0.22381     -0.0768525 
C -1.26913   1.51519  -1.12074  -0.748683    -0.103737    -0.210143  
C -1.4793    1.27411  -2.49582   0.771668    -0.610223     0.958509  
C -2.53047   1.83749  -3.15111  -0.997071     0.857982    -0.676794  
C -3.43188   2.66729  -2.46299   0.690428    -0.43472      0.295631  
N -4.52466   3.28879  -3.15452  -0.673472    -0.387541    -0.62375   
O -4.30398   4.22886  -3.87638   0.529983     0.375652    -0.0427446 
O -5.62355   2.78746  -3.04066   0.0214885   -0.146691     0.460167  
C -3.29316   2.85496  -1.08557  -0.301546     0.24004     -1.07369   
C -2.20277   2.31942  -0.449037 -0.0256664   -0.279714    -0.267634  
C  2.85595  -0.621279 -0.484653 -0.914864    -0.00361895  -0.0424263 
C  4.02471  -0.95215   0.147857  0.163039    -0.169094    -0.264135  
H  5.03649  -4.0705    2.16982   0.045562    -0.247591    -0.0695425 
H  4.41673  -3.18731   3.5506   -0.269373    -0.0459209    0.414983  
H  6.17502  -3.37175   3.37346  -0.788732     0.299752    -0.623629  
H  6.77191  -0.961522  0.960338 -0.241686    -0.209551     0.302106  
H  6.31335  -0.292634  2.54243  -0.400566     0.631295    -0.0373888 
H  7.20457  -1.73245   2.52229  -0.196604    -0.0849944   -0.571599  
H  2.78019  -1.94236   3.07774   0.000768364 -0.438815     0.298576  
H  0.719701 -1.38922   1.992     0.181092     0.0201549   -0.0695632 
H  0.220383 -0.742846 -1.38585  -0.310795    -0.192514    -0.710538  
H  0.025351  1.59687   0.532642  0.0828917   -0.160265     0.400366  
H -0.825441  0.584003 -3.02044  -0.0189809    0.242475     0.0769588 
H -2.67843   1.67308  -4.22328   0.0590702    0.0460821    0.445149  
H -4.04244   3.46163  -0.604953  0.0844979   -0.00723561   0.317708  
H -2.13101   2.45584   0.605758  0.236203     0.0987712    0.47885   
H  2.83341  -0.214051 -1.49459   0.32054     -0.000550782  0.281607  
H  4.91593  -0.755935 -0.388903  0.811052     0.0369349   -0.300205  
36
Energy=-232.956554535 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89177   0.753143   0.937039   -0.566994   0.81305    -0.863013 
N  6.10814   0.454333  -0.275915    0.738107   0.469603    1.051    
C  6.78682   0.607708  -1.51784    -0.313664  -0.583863   -1.31082  
C  4.76207   0.217804  -0.195492   -0.729397   0.392356    0.414974 
C  3.95894   0.920768   0.715879    0.102129  -0.0187581  -0.110549 
C  2.62337   0.652227   0.870734   -0.701723   0.37859     0.298043 
C  1.96862  -0.334465   0.142943    0.61969    0.265177   -0.687625 
C  0.54962  -0.581358   0.142099   -1.32052    0.0755624   0.268502 
C -0.465878  0.272776   0.340883    0.618185   1.29619     1.05135  
C -1.92406   0.184087   0.384123   -0.604189  -1.95551    -0.81171  
C -2.80412   0.30928    1.48092     1.60427    0.561705   -0.289153 
C -4.12079  -0.0125478  1.36031    -1.36142   -0.491388   -0.268435 
C -4.62861  -0.470658   0.132762    0.763466   0.251488    0.205197 
N -6.00899  -0.841905   0.00916857 -0.734985   0.478205    0.206579 
O -6.40748  -1.82039    0.589922    0.303221  -0.496532    0.314433 
O -6.7386   -0.10508   -0.620612    0.305115   0.15288    -0.372484 
C -3.79672  -0.524763  -0.988303   -1.01569   -0.0912357   0.606575 
C -2.46287  -0.242622  -0.839502   -0.387487   0.298762    0.211237 
C  2.7596   -1.0245    -0.795523   -0.820352   0.0626445   0.453677 
C  4.08217  -0.717559  -0.974753    0.0625072 -0.315286   -0.084611 
H  7.91691   0.43527    0.772103    0.0649435  0.0461961  -0.0947777
H  6.50196   0.213159   1.78168    -0.289655  -0.220929    0.235021 
H  6.87957   1.84425    1.18677     0.103068  -0.604785   -0.202436 
H  7.42966   1.49724   -1.64096    -0.430809  -0.207571    0.44807  
H  7.3766   -0.277696  -1.72745     0.738795  -0.288115    0.0701124
H  6.05663   0.58279   -2.34791     0.0602791  0.453006    0.380698 
H  4.34869   1.78008    1.21712     0.373969   0.103366    0.43288  
H  2.03926   1.2549     1.5651      0.147095  -0.101781   -0.112872 
H  0.298637 -1.59783   -0.0773648  -0.232402  -0.583809   -0.120222 
H -0.27652   1.31729    0.526118    0.900064   0.443231    0.235843 
H -2.43446   0.722606   2.41447     0.0244009 -0.241387   -0.0971947
H -4.79799   0.0581734  2.21756     0.30339   -0.00674547 -0.351302 
H -4.25431  -0.837212  -1.91214     0.222651   0.00876318 -0.21754  
H -1.85287  -0.2675    -1.71337     0.46058   -0.159059   -0.261608 
H  2.25736  -1.80179   -1.36989     0.370149   0.194735   -0.0852655
H  4.58633  -1.257     -1.73351     0.623222  -0.378758   -0.542577 
36
Energy=-232.577065241 Properties=species:S:1:pos:R:3:forces:R:3
C  5.76083   -3.70626   -0.000650361 -0.421829    0.86555   -0.110051 
N  5.39018   -2.43834    0.654852     0.549501   -0.823955  -0.690868 
C  6.35487   -1.87066    1.53231      0.424562    0.306182   0.848726 
C  4.13327   -1.91406    0.514758    -0.661211   -0.331367  -0.091226 
C  3.00559   -2.74775    0.45917     -0.00962914  0.265222   0.0453967
C  1.74383   -2.25619    0.244364    -1.42217    -0.0121246 -0.103526 
C  1.48863   -0.90204    0.0624348    1.3131      2.82715    0.661923 
C  0.297368  -0.0574942 -0.0454628   -1.57015    -1.49027   -1.10415  
C -0.0219771  1.24188    0.0542268    1.38779     0.856022   1.20222  
C -1.20352    2.07059   -0.188425    -1.33066    -1.6098    -0.96227  
C -1.95395    2.88035    0.691511     1.56107    -0.486972   0.148739 
C -3.14827    3.40799    0.308152    -0.947418    0.514226  -0.433352 
C -3.65227    3.15871   -0.979657     0.399246    0.202966   0.584815 
N -4.92663    3.7038    -1.34956      0.04172    -0.262383  -0.643103 
O -5.26393    4.78306   -0.9313       0.167928    0.445605   0.658149 
O -5.59691    3.05856   -2.12818     -0.008196   -0.398469  -0.212793 
C -2.89086    2.42953   -1.89633     -0.960205    0.383624   0.351604 
C -1.71218    1.86519   -1.48022     -0.322776    0.549935  -0.0309413
C  2.60996   -0.0546779  0.146693     0.262368   -0.385885   0.16339  
C  3.85954   -0.551031   0.406949     0.149814    0.420015  -0.210019 
H  4.85101   -4.26806   -0.18977      0.123461   -0.0747822 -0.225007 
H  6.39429   -4.294      0.639855     0.283343   -0.145188   0.34779  
H  6.3008    -3.54235   -0.967396    -0.394698    0.103539   0.646909 
H  7.37479   -1.77956    1.11864     -0.471949   -0.140154  -0.0728368
H  6.03645   -0.896637   1.88673     -0.069362    0.363283  -0.340276 
H  6.40803   -2.4388     2.47952      0.23141    -0.338578  -0.253363 
H  3.09292   -3.78029    0.719576     0.0825181  -0.447548  -0.17669  
H  0.899606  -2.94454    0.249157     0.143864    0.0456983  0.0419496
H -0.457284  -0.720312  -0.413632    -1.31301    -0.129857  -0.0563931
H  0.708798   1.96339    0.380671     0.846129   -0.0816257  0.52421  
H -1.54266    3.1305     1.66479     -0.11953    -0.245241  -0.0536155
H -3.74362    4.01332    0.999248     0.258539   -0.233715  -0.31571  
H -3.30776    2.31279   -2.88276      0.154171   -0.146467  -0.151811 
H -1.13732    1.33356   -2.20359      0.291967   -0.410009  -0.162857 
H  2.42205    1.00853    0.00320084   0.511671   -0.372329   0.149783 
H  4.63479    0.164304   0.497306     0.838617    0.4177     0.0252557
36
Energy=-233.039362935 Properties=species:S:1:pos:R:3:forces:R:3
C  2.95675   -4.20704   3.33524    0.835838   0.0952778 -0.990297  
N  2.70912   -4.2588    1.88244    0.0668449 -0.164049   1.83153   
C  3.0407    -5.48006   1.23223    0.31047   -0.513589  -1.18208   
C  2.32147   -3.13652   1.20087    0.175142   0.753295  -0.0983323 
C  2.8297    -1.87349   1.54178    0.102673  -0.241803  -0.143815  
C  2.4034    -0.724492  0.927051  -0.0802289  0.970963  -0.0847278 
C  1.43751   -0.724024 -0.0724542 -0.480367  -1.37231    0.461676  
C  0.869655   0.403633 -0.76222    0.154749   2.03042    0.0465979 
C  0.420508   1.54964  -0.228155  -0.267797  -0.883183   0.826932  
C -0.0378564  2.80593  -0.799803   0.17875    0.6231    -1.68379   
C -1.30192    3.06808  -1.37126    0.538621  -1.01831    0.86699   
C -1.54041    4.23139  -2.03579   -0.217778   1.31853   -0.595683  
C -0.527777   5.19797  -2.15796    0.0426022 -0.443218   0.420611  
N -0.765953   6.42339  -2.86581   -0.862475  -0.0925199 -0.350268  
O  0.0405145  6.81504  -3.67186    0.806455  -0.0676001  0.0276266 
O -1.8312     6.97255  -2.67727   -0.265052  -0.0491334  0.310568  
C  0.704714   4.99832  -1.53118   -0.693636   0.362588  -0.774778  
C  0.945485   3.80163  -0.905971  -0.448274   0.0449264  0.301845  
C  0.943712  -1.98969  -0.442241   0.239697   0.818797  -0.225545  
C  1.40923   -3.13535   0.14625   -0.222481  -0.173877  -0.0903659 
H  2.62644   -5.14342   3.77483    0.0483928 -0.106218   0.00577185
H  2.39744   -3.40614   3.78546   -0.224144   0.355214   0.0300488 
H  4.03955   -4.0502    3.57183   -0.591774  -0.174233  -0.135462  
H  3.30076   -6.32862   1.88948   -0.214929   0.753179  -0.0789916 
H  2.23476   -5.78566   0.574365  -0.553283  -0.352784   0.0482203 
H  3.86404   -5.32846   0.509771   0.286044  -0.0299996  0.39332   
H  3.66595   -1.79616   2.2023     0.119453  -0.0637756  0.53678   
H  2.85991    0.224884  1.20425   -0.0804759 -0.173616  -0.0143208 
H  0.984954   0.370955 -1.82524   -0.264824  -0.137393  -0.613698  
H  0.321815   1.65619   0.839587   0.248699  -0.459512   0.579333  
H -2.10852    2.35565  -1.22693    0.231267  -0.0133357 -0.181674  
H -2.51176    4.42356  -2.50271    0.400066  -0.0399886  0.221685  
H  1.42384    5.79554  -1.6193     0.249859  -0.10095    0.130818  
H  1.88392    3.6817   -0.414735   0.465656  -0.301969   0.140152  
H  0.184392  -2.00111  -1.22302    0.227523  -0.313359   0.183831  
H  1.01362   -4.04382  -0.226643  -0.26128   -0.839567  -0.120519  
36
Energy=-233.515239153 Properties=species:S:1:pos:R:3:forces:R:3
C -3.27554   2.63479   -2.49297    0.213089   -0.184826   -0.270561 
N -3.19053   1.65813   -1.45675   -1.866      -0.307082    0.883016 
C -4.43177   1.09272   -0.928819   0.729721   -0.991939   -0.106916 
C -1.99608   1.12121   -1.06006    0.652425   -0.633827   -0.0323017
C -0.995051  1.9158    -0.493905  -0.488406   -0.0992599  -0.0556395
C  0.188328  1.36508   -0.095197   0.446527    1.1257      0.360272 
C  0.490533  0.0374198 -0.287545   0.15182    -1.26562    -0.141413 
C  1.71691  -0.601293   0.0682347  0.832992   -0.568463    0.271125 
C  2.84209  -0.0240283  0.545658  -0.303622    0.659274   -0.105296 
C  4.06328  -0.674779   0.939567   0.315051   -0.0415119  -0.13572  
C  4.32961  -2.04162    0.738197  -0.694088    0.590783    0.306316 
C  5.47772  -2.62253    1.18004    0.675176   -0.791312   -0.281335 
C  6.48244  -1.85242    1.75105   -0.0772184   0.567655    0.197645 
N  7.66073  -2.44041    2.28552   -0.0260627  -1.12204     0.47251  
O  7.7724   -3.66805    2.32076   -0.39897     0.834798   -0.44894  
O  8.4791   -1.70194    2.78567    0.440899    0.470407    0.0206261
C  6.28462  -0.465658   1.89623    0.00182539 -0.450864    0.0270032
C  5.09513   0.0904008  1.51543   -0.480635    0.478166   -0.376698 
C -0.501287 -0.79617   -0.820374  -1.04938     0.574007    0.141783 
C -1.7269   -0.259407  -1.16548    0.332685    0.201084    0.0120627
H -3.34022   2.0882    -3.42811   -0.261352    0.00377184 -0.699829 
H -2.31759   3.11767   -2.49757    0.318659    0.772092   -0.132173 
H -4.11334   3.34631   -2.45519    0.349679   -0.305175    0.46674  
H -5.22725   0.913689  -1.66647    0.482839    0.0303271  -0.0452173
H -4.19031   0.150282  -0.395429  -0.176569    0.308255   -0.529247 
H -4.82366   1.72691   -0.161802  -0.383228    0.775208    0.436149 
H -1.21368   2.9365    -0.250943  -0.0127752   0.348363   -0.165596 
H  0.874288  2.02408    0.426308   0.121846   -0.178364   -0.111361 
H  1.71701  -1.68681   -0.0690763 -0.0462492   0.32751     0.060948 
H  2.82804   1.07314    0.63791    0.156862   -0.549285    0.110402 
H  3.56257  -2.6462     0.316094  -0.290546   -0.360448   -0.325119 
H  5.65285  -3.68661    1.00823   -0.0247254   0.324236    0.217794 
H  7.03983   0.16156    2.3284     0.287592   -0.0608232   0.11014  
H  4.92494   1.16525    1.60434    0.168676   -0.336542    0.128509 
H -0.402083 -1.8673    -0.87797    0.347446    0.00120265 -0.13284  
H -2.45938  -0.921326  -1.5734    -0.445983   -0.145457   -0.126837 
36
Energy=-231.708900285 Properties=species:S:1:pos:R:3:forces:R:3
C  4.91064   4.23399   1.21243   1.15971     0.135952    0.1504    
N  5.10465   2.88231   0.793871  0.943471   -0.370784   -0.354305  
C  6.3786    2.19813   1.01316  -0.858735   -0.647863    0.44265   
C  4.03455   2.1651    0.332536 -0.767742   -0.950678   -0.00717817
C  3.34901   2.54668  -0.824352  0.57592    -0.251438    0.444884  
C  2.28843   1.8169   -1.2774   -1.26243    -0.0785581  -1.33266   
C  1.79442   0.727168 -0.599579 -0.84994    -3.24851     4.25596   
C  0.673984 -0.301469 -0.516544 -0.972373    1.90536    -4.53766   
C -0.066362 -1.12659   0.25693   1.55853     0.993743    0.681631  
C -1.22483  -1.88638  -0.131223 -0.0846295  -0.464258   -0.29977   
C -1.7151   -1.96298  -1.44785   0.384396    0.635886    0.679807  
C -2.8462   -2.65408  -1.75418  -0.524729   -0.501984   -0.718028  
C -3.49688  -3.40577  -0.784569  0.121153    0.381712    0.451276  
N -4.72058  -4.0692   -1.0718   -1.17504     0.355547   -0.22296   
O -5.53496  -3.57113  -1.85253   1.22028    -0.123976    0.307746  
O -4.96134  -5.07284  -0.439375  0.0709092  -0.553717    0.291823  
C -2.98872  -3.41815   0.528802 -0.305968   -0.0463634  -0.524502  
C -1.89453  -2.65856   0.836799  0.830853    0.267185    0.22762   
C  2.47698   0.295049  0.544922  2.60107     1.34453     0.605333  
C  3.59222   0.989113  0.973698  0.00124653  0.135059   -0.0855396 
H  5.90924   4.56739   1.47528   0.162992    0.53449    -0.00434592
H  4.36319   4.18286   2.13359  -0.788374    0.540571    0.545045  
H  4.48561   4.95756   0.501532 -0.0626935  -0.592368    0.0479732 
H  6.97333   2.55757   1.86526  -0.523802   -0.0146902  -0.131711  
H  6.17643   1.11274   1.12296   0.086293    0.578402    0.270332  
H  6.98471   2.25719   0.133823  0.560364    0.359452   -0.737307  
H  3.7447    3.33865  -1.42839  -0.0605036   0.337905   -0.0309622 
H  1.87212   2.11558  -2.23358  -0.304505   -0.0400064   0.0581277 
H  0.399454 -0.205144 -1.57132  -1.26673    -0.853948   -0.266679  
H  0.25483  -1.23447   1.30464  -0.440538    0.00887666 -0.300266  
H -1.23549  -1.37975  -2.19742   0.292983    0.175388   -0.45636   
H -3.20023  -2.69259  -2.78647  -0.0205342   0.0806509   0.380167  
H -3.46185  -3.99057   1.30276  -0.256806   -0.196058    0.00824845
H -1.47385  -2.66432   1.84435  -0.325857   -0.0239453  -0.23679   
H  2.24487  -0.623575  1.0575   -0.145254    0.218692    0.0373917 
H  4.0867    0.636153  1.85232   0.427007   -0.0302616   0.3606    
36
Energy=-232.485157704 Properties=species:S:1:pos:R:3:forces:R:3
C  6.48636   1.95688   -0.282131  0.711588     1.15363   -0.827628 
N  5.60774   1.68468   -1.37618  -1.22345      0.176344  -0.952703 
C  6.01954   1.71791   -2.78115   1.57459      0.0814199  1.09856  
C  4.35298   1.20724   -1.11167  -1.20505     -0.920479   0.0292217
C  3.41197   1.97968   -0.424775  0.495389    -0.049174  -0.565446 
C  2.16136   1.49353   -0.175236 -0.611643     0.73473    0.756173 
C  1.78147   0.215703  -0.512644  0.550216    -1.42235    0.127762 
C  0.571349 -0.464231  -0.14414  -2.17285     -0.0189093  0.175643 
C -0.193102 -0.328053   0.962327  1.427        1.93037   -0.489071 
C -1.55614  -0.746261   1.21257  -0.91287     -1.74434   -0.141937 
C -2.76728  -0.0757755  0.960915  1.83597      0.187846   0.325821 
C -3.97208  -0.63184    1.26108  -1.36532     -0.531849  -0.204227 
C -4.04877  -1.93781    1.72704   1.33665     -0.428487   0.291108 
N -5.26713  -2.54178    2.14187  -2.15903      0.250121  -0.687535 
O -6.15752  -2.70724    1.30481   1.07308      0.153716   0.399399 
O -5.4374   -2.7634     3.31962   0.567257    -0.208093   0.136076 
C -2.86025  -2.66942    1.91545  -0.727875     0.348483   0.230609 
C -1.654    -2.07048    1.68022   0.555903     0.23217   -0.348137 
C  2.68649  -0.575009  -1.23251   0.670654     0.842059  -0.545311 
C  3.93199  -0.0664303 -1.54779  -0.200859     0.264651   0.287434 
H  6.86161   2.94998   -0.5066    0.488831     0.628881   0.512095 
H  7.31405   1.28879   -0.421542  0.752251    -0.603846   0.640566 
H  6.1085    1.96049    0.750728 -0.339573    -0.381196  -0.838493 
H  5.43039   2.32072   -3.48719  -0.0806022    0.0529131  0.761132 
H  7.07679   2.05435   -2.78577  -0.554148     0.197528  -0.147369 
H  6.06848   0.717222  -3.15575  -0.168767    -0.808684  -0.474253 
H  3.63381   3.0067    -0.213408  0.193282     0.202086   0.251355 
H  1.45604   2.18627    0.271352 -0.144699    -0.275795   0.139688 
H  0.191612 -1.09377   -0.954501 -0.0781238    0.0161356  0.273721 
H  0.22968   0.279487   1.77758  -0.146946    -0.0591104 -0.29844  
H -2.72282   0.930664   0.618659  0.000109084  0.536192  -0.310547 
H -4.89358  -0.0838013  1.05385   0.283762    -0.155203   0.196486 
H -2.88059  -3.68176    2.26941  -0.206496    -0.217197   0.0834674
H -0.720311 -2.62266    1.80469  -0.391688     0.0897152  0.0652935
H  2.42661  -1.53115   -1.65528  -0.186176    -0.144442   0.324537 
H  4.59987  -0.696844  -2.09331   0.359629    -0.109839  -0.275047 
36
Energy=-232.496506829 Properties=species:S:1:pos:R:3:forces:R:3
C  3.00644    1.66589    5.36047   0.759563   -0.608081   -0.38669   
N  2.36716    0.543589   4.74941  -1.09845    -1.03092     0.212059  
C  1.7687    -0.523356   5.55369   0.786179    0.345282    0.481431  
C  2.07242    0.537246   3.41321  -0.731379    0.282569   -1.37129   
C  3.08235    0.522914   2.44688  -0.352191   -0.025466    0.809561  
C  2.77341    0.50835    1.11759   0.723949   -0.178034   -1.07699   
C  1.47993    0.578354   0.656055 -1.66251    -1.54485     0.291841  
C  0.903959   0.352512  -0.667923  0.953778    0.796477   -2.44317   
C  1.07728   -0.612568  -1.5984    1.42349     0.167374    2.11264   
C  0.735015  -0.676409  -3.00007  -1.31874     0.270803   -1.17493   
C  1.44655   -0.065816  -4.04917  -0.261681    0.00934907  1.52898   
C  0.96304   -0.0309969 -5.32034   0.0977627  -0.11043    -1.18535   
C -0.208204  -0.701748  -5.6472   -0.167317    0.142476    0.732739  
N -0.763973  -0.607762  -6.95198  -0.75727     0.897409   -0.862987  
O -0.722581   0.454569  -7.57693   0.576595   -0.831824    0.928212  
O -1.36344   -1.57624   -7.36175  -0.0853627  -0.515619   -0.0694011 
C -0.906944  -1.3927    -4.63841   0.238899    0.217686   -0.723795  
C -0.447228  -1.35514   -3.35141   0.507601   -0.237359    0.756945  
C  0.440657   0.559261   1.59522   0.573888   -0.145807    1.16482   
C  0.743065   0.506848   2.94249   0.355384    0.35708    -0.17813   
H  3.70052    2.04438    4.6172    0.104256    0.371119   -0.124503  
H  3.6077     1.2039     6.11936   0.400974    0.355061    0.977095  
H  2.41635    2.51336    5.73886  -0.343569   -0.475843   -0.0429324 
H  0.959915  -1.11938    5.10694   0.574169    0.490489   -0.247967  
H  2.58696   -1.19033    5.89514  -0.272183   -0.0990899  -0.373622  
H  1.40144   -0.0862635  6.45822  -0.604903    0.311748    0.713878  
H  4.09937    0.387326   2.75663   0.298555    0.235804    0.110959  
H  3.60588    0.395335   0.431291 -0.1831      0.0993734  -0.216449  
H  0.398028   1.27333   -0.973435 -0.274953   -0.303591   -0.241993  
H  1.62298   -1.51243   -1.27444  -0.104316    0.258463    0.00203493
H  2.33726    0.464818  -3.81022   0.55729     0.224836    0.122682  
H  1.54032    0.452134  -6.11141  -0.299893   -0.0458318   0.248328  
H -1.81236   -1.92574   -4.85431  -0.185696   -0.0430555  -0.275028  
H -0.963772  -1.89575   -2.55574  -0.0147461   0.254777   -0.334094  
H -0.59798    0.472795   1.32275   0.00619623  0.196242   -0.305406  
H -0.0724811  0.498317   3.63233  -0.220277   -0.0886076   0.440516  
36
Energy=-231.765754305 Properties=species:S:1:pos:R:3:forces:R:3
C  6.20871   2.47679   -0.90234     1.06611   -0.752267  -0.336163  
N  5.90264   1.41534    0.00512905 -0.284211  -0.963408   1.14296   
C  6.74778   1.06909    1.14985     0.776506   1.05052   -0.775968  
C  4.67259   0.817954  -0.0443884  -1.52026   -0.450996   0.226553  
C  4.27585   0.0633873 -1.15217     0.583952   0.15857    0.765852  
C  3.04901  -0.533693  -1.18418    -1.00058   -0.90649   -0.937347  
C  2.12016  -0.37393   -0.18282    -1.63576    2.7139     2.22782   
C  0.657501 -0.576192   0.0578965  -0.418473  -2.77007   -2.28472   
C -0.523354  0.0816534  0.0533914   2.26101    0.742022  -0.531774  
C -1.84281  -0.48917   -0.0427669  -0.808896  -0.583839   0.989653  
C -2.1926   -1.65008   -0.756679    1.00848    1.05324    0.162124  
C -3.47018  -2.11663   -0.787897   -0.891526  -0.722809  -0.0442203 
C -4.45786  -1.51799   -0.0167432   0.652807   0.867648  -0.31806   
N -5.80996  -1.94527   -0.118187   -1.7155     0.37746   -0.423307  
O -6.45683  -1.76943   -1.1533      1.35405   -0.235795   0.710774  
O -6.31451  -2.37533    0.894579    0.015199  -0.258174   0.402443  
C -4.12703  -0.400882   0.774427   -0.483195  -0.559021  -0.412958  
C -2.85586   0.100914   0.736556    0.799404   0.236841   0.0237658 
C  2.49521   0.346957   0.958298    1.92009    0.265375   0.0241809 
C  3.75987   0.899315   1.028       0.18965   -0.0981422 -0.289825  
H  6.56555   1.96593   -1.79067     0.140989   0.283913  -0.891511  
H  7.06981   2.93961   -0.460572    0.323021   0.880275  -0.00374492
H  5.4433    3.20365   -1.21123    -0.0458394 -0.446184   0.725224  
H  6.57616   0.111104   1.66149    -0.313559   0.329831  -0.817914  
H  7.79995   1.13056    0.803213   -0.345552  -0.444556   0.0815246 
H  6.67125   1.85301    1.87354    -0.111695   0.570377   1.01565   
H  4.99244  -0.155412  -1.91852     0.0881298  0.145957  -0.302342  
H  2.85237  -1.18427   -2.02968    -0.344303   0.125599  -0.0452211 
H  0.634183 -1.66996    0.0762436  -1.02813   -0.292461   0.0966759 
H -0.471059  1.18136    0.0735905  -0.173907  -0.422929  -0.0481387 
H -1.44955  -2.10964   -1.36389     0.453518  -0.337328  -0.238911  
H -3.70814  -3.02034   -1.35283     0.0223038  0.385959   0.068123  
H -4.86222   0.0845697  1.38628    -0.301194  -0.0394532  0.085966  
H -2.57246   0.956524   1.35283    -0.282508  -0.220173  -0.210528  
H  1.88541   0.406295   1.84436    -0.298465   0.109238  -0.177812  
H  4.0124    1.44678    1.9098      0.348341   0.207363   0.341168  
36
Energy=-232.982645583 Properties=species:S:1:pos:R:3:forces:R:3
C -1.15816   4.00721  -3.31296   0.0441339  -0.0718671  -0.635699 
N -1.05937   2.59727  -3.50821  -1.10909    -1.19393    -0.623324 
C -1.52559   1.94544  -4.73396  -0.197568    1.59375    -0.300064 
C -0.414024  1.80413  -2.59892   0.773686   -0.671978    0.55949  
C -0.867985  1.69222  -1.28158  -0.110854    0.00627365 -0.551133 
C -0.219011  0.890775 -0.387621 -0.663117    0.307421    1.04584  
C  0.937346  0.215463 -0.700346  1.21497    -0.21265    -0.354878 
C  1.74532  -0.547014  0.200456  0.499308   -1.27686     0.963677 
C  1.77481  -0.496506  1.55093  -1.61659     1.31226     1.3674   
C  2.36552  -1.32026   2.59238   1.13366    -0.873798   -1.39542  
C  2.15467  -1.37341   3.98251  -0.255659    1.01349    -1.27267  
C  2.91075  -2.16103   4.79421   0.190517   -0.666297    0.888099 
C  3.85048  -3.03043   4.25606   0.636064    0.218583   -1.06837  
N  4.75472  -3.77448   5.06408  -0.568151   -1.7156      0.481497 
O  5.06416  -4.91736   4.71925  -0.080853    1.06289    -0.361544 
O  5.06738  -3.31664   6.14011   0.165202    0.552742    0.236716 
C  4.03361  -3.06356   2.86011  -0.0429359  -0.0558964   0.419834 
C  3.31862  -2.2119    2.06475  -0.157971   -0.319411   -0.190073 
C  1.40255   0.276556 -2.02032  -0.970388    0.254508   -0.662583 
C  0.713791  1.03281  -2.94931  -0.098787    0.0725225   0.351026 
H -0.755418  4.45294  -4.21661  -0.0143414   0.528814   -0.337651 
H -0.464223  4.24543  -2.5303   -0.00415075  0.348795    0.619498 
H -2.15887   4.42982  -3.14099   0.0990855  -0.332789    0.163327 
H -2.10603   1.01553  -4.64825   0.164251    0.478451    0.558382 
H -2.11011   2.70728  -5.28977  -0.0670496  -0.514319    0.358483 
H -0.684308  1.75724  -5.36714   0.71831    -0.446935   -0.55866  
H -1.80694   2.13408  -1.01366  -0.133624    0.342358    0.0894001
H -0.687349  0.775997  0.58412   0.283948   -0.0646294   0.067149 
H  2.36018  -1.303    -0.297167 -0.159371    0.250516    0.0343108
H  1.17695   0.297914  2.02417  -0.0709138  -0.0998811  -0.376892 
H  1.44882  -0.701659  4.40978  -0.509516    0.303649    0.275569 
H  2.72156  -2.17812   5.86955   0.19827     0.080603   -0.334435 
H  4.74674  -3.72528   2.40834   0.236347   -0.233548    0.140235 
H  3.4327   -2.23037   0.979021  0.257364   -0.105523    0.569681 
H  2.21673  -0.326409 -2.38643   0.236946    0.069225    0.291512 
H  1.09772   1.06191  -3.94571  -0.02112     0.0590581  -0.457721 
36
Energy=-233.0445967 Properties=species:S:1:pos:R:3:forces:R:3
C  2.23231   -5.49089  -0.648105 -0.914022  -0.655281    0.634712  
N  2.4559    -4.69826   0.520433  0.480933  -0.311016    0.997754  
C  3.20914   -5.23329   1.65528   1.18587    0.322744   -1.2373    
C  2.13757   -3.36751   0.509662  0.131498   1.38719     0.0237334 
C  0.810901  -2.93901   0.408146  0.519189  -0.475571    0.342835  
C  0.507565  -1.60836   0.406981 -1.19181    0.188473   -0.305057  
C  1.47153   -0.627983  0.432136  1.19643    0.451817   -0.729103  
C  1.31655    0.788908  0.219829 -0.814962   1.44171     0.75333   
C  0.512268   1.47111  -0.625699  0.141359  -1.35832    -0.349911  
C  0.256335   2.88666  -0.675354  0.101459   0.699442   -0.0485445 
C  1.18404    3.86732  -0.278608 -0.426287  -0.991146    0.323909  
C  0.864307   5.1894   -0.251083  0.426529   1.07391    -0.198665  
C -0.365435   5.62684  -0.725363 -0.495535  -0.469383   -0.15239   
N -0.758024   6.99037  -0.645248  0.529306   0.872661    0.866331  
O  0.0261645  7.82572  -0.189101 -0.190936  -0.910102   -0.483061  
O -1.89952    7.26702  -0.937942 -0.44161    0.0153249  -0.382797  
C -1.29089    4.68044  -1.20618   0.297142   0.315244    0.277133  
C -0.982812   3.34934  -1.1573    0.227496  -0.855057   -0.345809  
C  2.80965   -1.01953   0.568567 -0.0853975 -1.04005     0.638053  
C  3.12066   -2.36409   0.637554 -0.3948     0.00784193 -0.124704  
H  1.16981   -5.70937  -0.619904 -0.587474  -0.322408   -0.651553  
H  2.73061   -6.41242  -0.417151  0.405525  -0.598618   -0.518631  
H  2.47612   -5.11228  -1.6515    0.350774   0.290373    0.644333  
H  2.95286   -6.25093   1.98343  -0.195003   0.34606    -0.535211  
H  4.2815    -5.18419   1.37486  -0.0300999 -0.551462    0.247122  
H  3.13611   -4.58128   2.50005  -0.474139   0.443582    0.432168  
H  0.0225917 -3.66274   0.466916 -0.175863  -0.225406   -0.213274  
H -0.547083  -1.3552    0.427558  0.102078   0.282077   -0.165012  
H  1.86059    1.35778   0.979833 -0.0149331  0.11136    -0.288089  
H  0.0067025  0.87941  -1.40466  -0.0806753  0.242703    0.486601  
H  2.12414    3.54523   0.101532  0.572145  -0.138103    0.0844245 
H  1.6078     5.92487   0.063147 -0.347614  -0.17128     0.00262682
H -2.24843    4.98142  -1.58439  -0.135788   0.273889   -0.0319555 
H -1.67819    2.59875  -1.53838   0.0772158  0.340375    0.175957  
H  3.61361   -0.321828  0.733947 -0.110509   0.259769   -0.285042  
H  4.15077   -2.62887   0.736708  0.362512  -0.293346    0.115082  
36
Energy=-232.845223002 Properties=species:S:1:pos:R:3:forces:R:3
C  6.47052   0.660574   2.33734    0.343916  -0.498525   0.0332056 
N  5.95458  -0.0992238  1.24529    1.16456    0.0489622 -1.30202   
C  6.84132  -0.968118   0.470623  -0.295973  -0.734277   1.25996   
C  4.61357  -0.114631   0.973663  -1.0965    -0.348024  -0.221239  
C  3.93094   1.05265    0.619484   0.529587  -0.349222   0.0721903 
C  2.59479   1.02076    0.343191  -0.278578   1.10939   -0.32298   
C  1.83968  -0.122176   0.463666  -0.202288  -1.23328   -0.526913  
C  0.459764 -0.283782   0.107487  -2.01675    0.288867   0.00340756
C -0.313484  0.524781  -0.651138   1.20118    1.77996   -0.297424  
C -1.71514   0.549364  -1.02522   -0.700333  -1.60792    0.344984  
C -2.61276   1.63208   -1.067      1.60276   -0.453091   0.426671  
C -3.94639   1.45231   -1.26692   -1.0491     0.164839  -0.685627  
C -4.45253   0.190499  -1.55017    0.951411  -0.542587   0.920747  
N -5.85631  -0.0169651 -1.64491   -1.42802   -1.40022    0.0381633 
O -6.47669  -0.60065   -0.75313    1.21554    0.802237  -0.543276  
O -6.36976   0.285386  -2.69855   -0.119782   0.524864  -0.27428   
C -3.57139  -0.907121  -1.59644   -0.755915   0.4037     0.121536  
C -2.2456   -0.721037  -1.31936    0.537054   0.0699537 -0.130445  
C  2.49602  -1.31789    0.782967   1.04284    0.277049  -0.0418856 
C  3.86072  -1.30721    0.999362  -0.0895304  0.377318   0.123444  
H  7.10498  -0.0254855  2.8889     0.478698  -0.017936   0.37129   
H  5.63323   0.867815   2.97519   -0.297705   0.600715   0.350798  
H  7.06175   1.55763    2.10212   -0.29637   -0.0798138 -0.19906   
H  7.85127  -0.585257   0.264762  -0.496617   0.213593   0.408929  
H  6.90518  -1.92895    1.02172    0.554193   0.148271  -0.0974339 
H  6.38967  -1.23761   -0.460767  -0.388168   0.206944  -0.655167  
H  4.48956   1.94849    0.434914   0.157746   0.291285   0.228184  
H  2.1567    1.94363   -0.0217326 -0.228539  -0.119018   0.135432  
H -0.021445 -1.12793    0.610536   0.0546607  0.104466  -0.261254  
H  0.188603  1.38818   -1.11476    0.127966  -0.143247   0.340959  
H -2.24123   2.60206   -0.836518   0.208148   0.589749   0.0667117 
H -4.61608   2.31446   -1.2927     0.190423  -0.307329   0.158313  
H -3.92529  -1.89545   -1.81661   -0.276134  -0.14968   -0.0583755 
H -1.54134  -1.55421   -1.36414   -0.406633   0.187437   0.0563747 
H  2.01075  -2.27947    0.763906  -0.316663   0.100935   0.146521  
H  4.32959  -2.23491    1.24553    0.37891   -0.306367   0.00956122
36
Energy=-231.161073566 Properties=species:S:1:pos:R:3:forces:R:3
C  4.21999   -1.33589    4.78735   0.944966   -0.421094  -0.641267 
N  3.52022   -2.07813    3.78642  -0.348058   -1.3891     0.173114 
C  3.04936   -3.4361     4.06405  -0.725779    1.04533    1.32822  
C  3.10756   -1.47561    2.62927  -0.835248    0.685191  -1.00164  
C  4.02721   -1.00772    1.68624  -0.456663   -0.456996   0.561661 
C  3.60094   -0.416148   0.532556  0.486525    0.876172  -1.66942  
C  2.27217   -0.183793   0.265376 -5.46651    -0.710973   0.714362 
C  1.24636    0.38442   -0.714361  3.65479     1.4652    -2.97967  
C -0.0498545  0.542089  -1.0639    0.803938   -0.677471   2.96938  
C -0.655706   1.33035   -2.11744   0.639167    0.225523  -1.72707  
C -1.21705    2.62013   -2.08458   0.339221   -1.36449    0.965909 
C -1.74825    3.20092   -3.19425  -0.236495    0.917229  -0.716281 
C -1.65123    2.57685   -4.43106  -0.105555   -1.41414   -0.0471389
N -2.31536    3.08897   -5.58048   1.03956     0.398381  -1.43004  
O -2.21026    2.50493   -6.66153  -0.166064   -0.0272789  1.19959  
O -2.83498    4.17774   -5.48144  -0.5513      0.298182   0.269397 
C -1.02352    1.3191    -4.517    -0.437483    0.415785  -0.0598199
C -0.561757   0.715676  -3.38044   0.488564   -0.164188   0.380796 
C  1.32058   -0.669709   1.17138   1.15406    -1.73758    2.34638  
C  1.74133   -1.32916    2.31043   0.186896    0.166529   0.132712 
H  5.00291   -0.808768   4.25199   0.288794    0.518404   0.114296 
H  4.71177   -2.10712    5.34788   0.307905   -0.0430344  0.941936 
H  3.69581   -0.610324   5.42641  -0.412768   -0.431632  -0.251694 
H  3.80317   -4.23559    4.1035    0.176371    0.595198  -0.0132413
H  2.50339   -3.38194    5.0284    0.364308   -0.430938  -0.0412332
H  2.29625   -3.72114    3.36001  -0.213621   -0.103323  -0.711827 
H  5.06652   -1.2372     1.8121    0.282991    0.166821   0.120566 
H  4.3679    -0.171121  -0.194443 -0.108809    0.215981  -0.13809  
H  2.01027    0.791676  -1.38353  -0.800231    0.996866  -1.23162  
H -0.796301   0.0895367 -0.392697 -0.00969562  0.207393  -0.202819 
H -1.31174    3.10312   -1.14129   0.0651559   0.358832   0.521525 
H -2.17727    4.2033    -3.13407  -0.0037999  -0.393469  -0.0584287
H -0.926058   0.809214  -5.45563  -0.10789     0.079029  -0.313113 
H -0.0581584 -0.252107  -3.42468  -0.254433    0.29042   -0.118886 
H  0.261058  -0.65493    0.977262  0.186511    0.178035   0.168118 
H  0.99045   -1.68295    2.98279  -0.169315   -0.334788   0.445349 
36
Energy=-231.013165424 Properties=species:S:1:pos:R:3:forces:R:3
C  2.36477    5.3418   -2.10337    0.08286    -0.543047  -0.402212  
N  2.54883    4.6547   -0.866122   0.269664    0.628813   2.35257   
C  2.72022    5.40336   0.380694   0.194289    0.868985  -0.85205   
C  2.39125    3.30097  -0.74408   -0.589802   -1.1448    -0.00469635
C  3.24038    2.40856  -1.40482   -0.315676    0.620017   0.455587  
C  3.07643    1.06066  -1.2672     0.597139   -1.78943   -0.501292  
C  2.04475    0.509061 -0.544457  -4.42445     0.106171   3.35357   
C  1.35174   -0.771156 -0.0803618  3.32157    -2.75843   -2.39304   
C  0.370411  -1.354     0.64385    0.850957    3.00477    0.142423  
C  0.0402705 -2.73913   0.885208   0.0309972  -1.6236    -0.608375  
C  0.698989  -3.59664   1.78548    0.0603995   1.33995   -0.896783  
C  0.437455  -4.93103   1.82861   -0.496407   -1.26846    0.724631  
C -0.578768  -5.47516   1.05416   -0.459465    0.959516  -0.867635  
N -0.840207  -6.87115   0.991312   0.343171   -1.63052    1.43162   
O -1.12201   -7.46619   2.03407    0.119392    0.902118  -0.698044  
O -0.663759  -7.45076  -0.0566089 -0.244817    0.398641  -0.409125  
C -1.31495   -4.63268   0.198832   0.439373   -0.57511    0.327397  
C -0.989692  -3.30762   0.112024   0.0401506   1.07923    0.223374  
C  1.19481    1.37208   0.159313   0.867784    3.04      -0.0352084 
C  1.39427    2.73704   0.079142   0.0197687   0.12086   -0.197665  
H  1.61963    4.78828  -2.66536   -0.393467    0.0368972 -0.241263  
H  3.29629    5.18508  -2.61186    0.646425    0.676966  -0.970768  
H  2.06087    6.3986   -2.08282    0.301917   -0.489109   0.504012  
H  2.99796    4.85331   1.29135   -0.00305924 -0.208153  -0.842168  
H  3.46226    6.2034    0.179909   0.0480776  -0.485933   0.2308    
H  1.81481    5.93823   0.576255  -0.91277     0.437838   0.513989  
H  4.10429    2.78876  -1.91252    0.0730326   0.0728009 -0.335827  
H  3.83345    0.434393 -1.72709   -0.148797   -0.240118  -0.076493  
H  2.04425   -1.4226   -0.621894  -0.489006   -1.68033    0.242561  
H -0.288534  -0.676921  1.2094    -0.0600932  -0.235727  -0.153195  
H  1.49014   -3.19617   2.37348    0.412515    0.223531   0.375062  
H  0.967544  -5.56899   2.53887   -0.102194    0.139384  -0.335732  
H -2.10985   -5.01642  -0.410599  -0.127528   -0.256243  -0.068721  
H -1.55617   -2.63252  -0.532583   0.178963   -0.349153   0.0709964 
H  0.449842   1.02615   0.856338  -0.00652174  0.0979732 -0.290258  
H  0.725735   3.36728   0.624048  -0.124389    0.523715   0.231964  
36
Energy=-233.376579475 Properties=species:S:1:pos:R:3:forces:R:3
C  6.09451   -2.6052     0.980073   0.378752   0.870079   0.212607 
N  5.28756   -2.66383   -0.197657   1.65945   -1.93789   -0.61267  
C  5.97238   -3.03974   -1.40047    0.53419    0.0857863 -0.0954749
C  4.10126   -1.99954   -0.258931  -2.00869    0.632841   0.0898735
C  4.01772   -0.603989  -0.0842823  0.0225391 -0.656197  -0.459823 
C  2.81452    0.0465469 -0.0396467 -0.206729   0.426871   0.0189897
C  1.60486   -0.654257  -0.149596   0.341522   0.243115   0.139632 
C  0.300863  -0.0565915 -0.11642   -0.408286   0.227726  -0.145259 
C  0.0173629  1.23567    0.141913   0.0849464 -0.291157   0.122376 
C -1.26232    1.89714    0.157247  -0.304057  -0.401607  -0.0443588
C -2.43368    1.35141   -0.397373  -0.13226    0.273334  -0.111185 
C -3.64083    2.02582   -0.343529   0.99886   -0.0217502  0.12419  
C -3.68493    3.2519     0.315862  -0.0607194 -0.299924   0.177762 
N -4.9299     3.93766    0.387727   0.192016  -0.0216181 -0.50839  
O -5.86345    3.51115   -0.254322  -0.326316  -0.360285  -0.144438 
O -4.965      4.95281    1.03188   -0.112861   0.83969    0.704975 
C -2.56361    3.79018    0.938539   0.749467  -0.700283  -0.360594 
C -1.34892    3.12634    0.807594  -0.241786   0.51518    0.459152 
C  1.6798    -2.02611   -0.342854   0.324648  -0.78876   -0.319897 
C  2.88576   -2.70507   -0.431448   0.28139    1.10082    0.602597 
H  5.59594   -3.14233    1.77091   -0.0743283 -0.272419   0.475123 
H  6.13501   -1.55621    1.23186    0.460284   0.51875    0.819862 
H  7.13283   -2.97767    0.874591  -0.799868   0.106312  -0.259667 
H  6.83361   -3.70785   -1.2076    -0.508046   0.41533    0.0810787
H  5.29065   -3.55462   -2.02457   -0.726163  -0.691045  -0.839669 
H  6.31987   -2.16792   -1.97496    0.213059   0.0779374  0.0880785
H  4.93695   -0.0596686 -0.151242   0.280855   0.325438   0.390341 
H  2.80828    1.12818    0.0589937 -0.0295967 -0.178311  -0.0330794
H -0.482687  -0.770458  -0.347191  -0.151344   0.236558  -0.0261697
H  0.821542   1.86354    0.48254    0.25231    0.170364  -0.0831035
H -2.37293    0.415721  -0.917497  -0.0262728 -0.236793  -0.0641268
H -4.52491    1.63718   -0.799296  -0.28898   -0.133412  -0.123273 
H -2.62697    4.69021    1.50457   -0.131432   0.446073   0.116705 
H -0.441183   3.52258    1.26866   -0.419327   0.023922  -0.135783 
H  0.757355  -2.5856    -0.444566   0.06976   -0.0306666  0.0330311
H  2.88703   -3.76756   -0.475274   0.113009  -0.51401   -0.289414 
36
Energy=-233.056283543 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85594  -0.184241   1.23571    0.259837   0.411721   0.297236 
N  6.05324   0.616967   0.366005   1.40612    0.0644287 -0.776562 
C  6.60168   1.87573   -0.048536   0.681163  -0.293987  -0.0550571
C  4.71322   0.39064    0.292319  -2.27288   -0.716491  -0.604175 
C  3.87655   0.490025   1.42155    0.607706   0.311154  -0.821963 
C  2.54993   0.158255   1.36772   -1.00256   -0.0821227 -0.0797414
C  1.96631  -0.313892   0.183261   1.11081    1.10257   -0.0465959
C  0.583075 -0.618138  -0.0821427 -1.50414   -0.46106    0.776254 
C -0.460853  0.223252  -0.221192   1.04785   -0.655614   0.804503 
C -1.8557   -0.115917  -0.355897  -0.308904  -0.314902  -0.28866  
C -2.40626  -1.39639   -0.169408  -0.0302775  0.13739   -0.285551 
C -3.75743  -1.63514   -0.349066   0.613407   0.634549  -0.183973 
C -4.58064  -0.561699  -0.680831   0.191937   0.240842  -0.0799785
N -5.96892  -0.79503   -0.895116  -0.145285   0.156006   0.869502 
O -6.74338   0.108537  -0.672801  -0.099118   0.510526  -0.215884 
O -6.30551  -1.91382   -1.18097   -0.187686  -0.855018  -0.447708 
C -4.08457   0.731999  -0.803708   0.983918  -0.256638   0.131271 
C -2.71328   0.930764  -0.688159  -0.590103   0.436428   0.230295 
C  2.77915  -0.394448  -0.938236   0.627435   0.0996753 -0.450851 
C  4.1164   -0.0274699 -0.921755  -0.164897  -0.286524   1.35207  
H  6.23024  -0.867574   1.78713   -0.113182  -0.314756   0.101069 
H  7.28661   0.533908   1.91704    0.672835  -0.076369   0.812959 
H  7.68162  -0.743389   0.752428  -0.466841   0.262304  -0.143258 
H  7.36077   1.77157   -0.847434  -0.113497  -0.0638771  0.331914 
H  5.81356   2.47557   -0.420588  -0.817986   0.61333   -0.535757 
H  7.04346   2.43192    0.791902   0.142422  -0.169724   0.0211267
H  4.28627   0.98856    2.27557    0.113772  -0.231208   0.538302 
H  1.94161   0.289473   2.2579    -0.0301711 -0.0680631 -0.155717 
H  0.445085 -1.6941    -0.0912422 -0.382812  -0.086161  -0.350836 
H -0.275995  1.27362   -0.0815595  0.152853   0.280775  -0.254048 
H -1.75145  -2.21208    0.0664145  0.0975014 -0.185655   0.16155  
H -4.17546  -2.61284   -0.250604  -0.132088  -0.315686   0.0521169
H -4.73491   1.55642   -0.982173  -0.3754     0.24831   -0.21212  
H -2.28092   1.92865   -0.792368  -0.322828  -0.31252   -0.0583656
H  2.34528  -0.74337   -1.8679     0.0227723  0.0254802  0.0230181
H  4.7196   -0.2065    -1.77902    0.328327   0.210886  -0.456384 
36
Energy=-232.942995477 Properties=species:S:1:pos:R:3:forces:R:3
C  2.19551  -1.01178    5.42279   -0.533354    0.029917   -0.267298 
N  2.99961  -0.273804   4.49974    0.643363   -0.0676913   1.39161  
C  4.07711   0.479355   5.07321   -0.107316    0.907834    0.290241 
C  2.49728   0.069934   3.28244   -0.721787    0.271375   -2.256    
C  1.31475   0.824202   3.14922    1.02392    -0.0880462   0.0262787
C  0.754347  1.07689    1.92653   -0.403318    0.434641   -0.965957 
C  1.3272    0.578666   0.747504   0.764741   -1.45056     0.383595 
C  0.871615  0.637273  -0.623131  -1.48648     1.35141    -0.505053 
C  0.663242 -0.302724  -1.56655    0.572036    0.290205    1.01599  
C  0.113442 -0.162693  -2.8908    -0.00432604  0.714496   -0.321573 
C -0.690376  0.9199    -3.29004   -0.102958   -0.2593     -0.107972 
C -1.17542   1.02189   -4.58204    0.506743   -0.525674    0.397699 
C -0.813607  0.0424319 -5.50387    0.436281   -0.0260632   0.179242 
N -1.29163   0.136249  -6.84122   -0.430635    0.567186   -0.0543408
O -1.28052   1.22533   -7.36982    0.137617    0.411207   -0.0312554
O -1.75474  -0.851805  -7.34717    0.00348823 -0.881238   -0.293549 
C  0.037488 -1.00438   -5.16527   -0.193366    0.16544     1.03021  
C  0.451978 -1.12167   -3.84324    0.267361   -0.24509    -0.440546 
C  2.50333  -0.147203   0.869126   0.856884   -0.408296    0.664751 
C  3.11383  -0.384477   2.09149   -1.1359      0.290138    0.495073 
H  2.84892  -1.42224    6.17584    0.0765052  -0.159089    0.298443 
H  1.78664  -1.81531    4.82898   -0.420879   -0.508816    0.107561 
H  1.35576  -0.477596   5.91005    0.283352    0.0936468  -0.0977454
H  3.94861   0.640988   6.16072   -0.127826    0.0170222  -0.526833 
H  4.97284  -0.0639777  4.92556    1.31857    -0.609584    0.0125929
H  4.22213   1.45389    4.58321   -0.275096   -0.129781    0.142729 
H  0.967234  1.3246     4.02933   -0.503775   -0.0921508   0.277638 
H -0.136911  1.69573    1.87769    0.0324861  -0.122393   -0.0954895
H  0.63354   1.68007   -0.803995  -0.529419    0.0935091  -0.672052 
H  1.03194  -1.29421   -1.37174   -0.0682739  -0.362557    0.283183 
H -0.972937  1.65198   -2.55931   -0.0283904   0.196855    0.139808 
H -1.82076   1.81844   -4.88104   -0.182294    0.28716    -0.0922614
H  0.368237 -1.70386   -5.89725   -0.00978452 -0.317867   -0.358522 
H  1.10876  -1.93741   -3.53213   -0.24978     0.218408   -0.278597 
H  2.97085  -0.529669  -0.0305496 -0.0091625   0.00289589  0.106959 
H  3.95505  -1.03318    2.14001    0.600773   -0.0891477   0.121439 
36
Energy=-232.467039559 Properties=species:S:1:pos:R:3:forces:R:3
C  4.22129   -4.40163   1.85769    0.229435    -0.247893   0.220209   
N  3.3677    -3.4811    2.54204    0.638435     0.0878338  0.307867   
C  3.01334   -3.78573   3.89804   -0.572215    -0.532395   0.0575517  
C  2.5889    -2.64353   1.80429   -1.10737      1.78632   -1.23158    
C  1.64792   -3.12612   0.873321   0.258024     0.391305   0.854849   
C  0.943325  -2.28337   0.0571048 -0.726747     0.641606  -0.724922   
C  1.14098   -0.895739  0.100611   1.30277      1.06567    0.823131   
C  0.569854   0.203028 -0.650657  -1.46443     -0.646062  -1.50843    
C  0.779813   1.53426  -0.678645  -0.616899    -0.756532   2.18043    
C  0.0333935  2.60938  -1.31888   -0.192432    -0.204849  -1.38412    
C -0.828779   3.59868  -0.813444   0.329606    -0.588073   0.0636806  
C -1.40657    4.54517  -1.64124    0.458475    -0.788323  -0.228297   
C -1.08135    4.52668  -2.99546    0.193828    -0.316822  -0.000598453
N -1.68577    5.47709  -3.8667     0.615313     0.640301   0.161417   
O -1.0394     5.8842   -4.80591    0.205935    -0.246706  -0.453179   
O -2.76677    5.90517  -3.55864   -0.915276     0.115556   0.203009   
C -0.177394   3.6087   -3.51986    0.0730331   -0.415959   0.767173   
C  0.332625   2.62525  -2.67962    0.0308353    0.577177  -0.853648   
C  2.05072   -0.411622  1.02956    0.918583    -0.479605   1.32145    
C  2.74894   -1.2396    1.89566   -0.311597    -0.746826  -0.916964   
H  3.64991   -5.26304   1.55108   -0.0525227   -0.755389  -0.461715   
H  4.91979   -4.69265   2.62765    0.573727    -0.424823  -0.0301367  
H  4.79737   -4.01124   0.995317  -0.631745     0.200363   0.534873   
H  3.1004    -4.86545   4.12595   -0.173457     0.364369  -0.240363   
H  3.67477   -3.26113   4.53573    0.861199     0.514681   1.06625    
H  1.99914   -3.44758   4.15866    0.168187    -0.197383  -0.359137   
H  1.39301   -4.16307   0.947596   0.0741372   -0.404801  -0.400166   
H  0.202783  -2.70542  -0.616069   0.0514491    0.114555  -0.0196881  
H -0.169592  -0.264717 -1.29194   -0.443744     0.673545  -0.578158   
H  1.43644    1.95065   0.0645908  0.458786     0.124044   0.184402   
H -1.08101    3.58228   0.228598  -0.000603773  0.0576254  0.306676   
H -2.09505    5.27294  -1.27152   -0.211975     0.216673   0.147175   
H  0.121811   3.65246  -4.54115   -0.0521837    0.0660155 -0.503561   
H  1.03395    1.87621  -3.05466   -0.341701     0.330245  -0.0284662  
H  2.20864    0.658737  1.09007    0.138149    -0.326285   0.151664   
H  3.50921   -0.828347  2.51508    0.234985     0.110834   0.571321   
36
Energy=-232.805601315 Properties=species:S:1:pos:R:3:forces:R:3
C  4.12996    4.60128     2.139      0.00514007  0.113289  -0.716486  
N  4.09101    3.19408     2.38421    1.66294     0.540869   1.3688    
C  5.24859    2.64932     3.03258    0.129237    0.355124   0.552071  
C  3.25423    2.38784     1.67562   -1.7271     -1.24434   -0.92231   
C  3.30957    2.30614     0.27016    0.230909   -0.184375   0.992516  
C  2.39873    1.57829    -0.446415  -0.632927   -0.624787  -0.510105  
C  1.35455    0.891868    0.189994   1.51193     0.0310368  0.743788  
C  0.364304   0.00707922 -0.37219   -1.12126    -0.907187  -1.60327   
C  0.464407  -1.29424    -0.709246   0.837513    1.19502    0.665882  
C -0.475322  -2.20592    -1.31538   -1.3341      0.206073  -0.341933  
C -1.7931    -2.3733     -0.853914   0.261646   -0.174788  -0.135929  
C -2.69174   -3.19196    -1.51512    0.746917    0.128784  -0.202191  
C -2.27537   -3.82235    -2.68527    0.288679    0.425558  -0.0767919 
N -3.18822   -4.65886    -3.38728   -0.691474   -0.059524   0.309956  
O -4.31964   -4.25616    -3.54015   -0.258716    0.308107  -0.00644354
O -2.81304   -5.75203    -3.72032    0.548071   -0.566481  -0.4102    
C -1.00307   -3.62476    -3.21163    0.293709    0.313695   0.966392  
C -0.0982812 -2.85464    -2.48943    0.131632   -0.0574009 -0.423534  
C  1.30606    0.950542    1.57533    0.312974    0.110905   0.714908  
C  2.23877    1.64777     2.3284     0.154073    0.765855  -1.15748   
H  3.53733    5.09318     2.89354   -0.161517    0.537877   0.35901   
H  3.6568     4.72567     1.17668   -0.22533     0.611699  -0.388322  
H  5.13528    5.0653      2.0946    -0.345929   -0.516974   0.121175  
H  5.21537    2.75626     4.13383    0.0211362   0.132193  -0.291143  
H  5.30267    1.61766     2.80431    0.0616706  -1.20993   -0.0808426 
H  6.18147    3.09799     2.65937   -0.159888    0.14125    0.0967761 
H  4.18732    2.70373    -0.195911   0.0511357   0.449724  -0.379956  
H  2.50981    1.51823    -1.52518   -0.108491   -0.0626057  0.110633  
H -0.535646   0.575833   -0.580564  -0.476565   -0.385361  -0.0432656 
H  1.42236   -1.768      -0.587494   0.503093    0.0191623  0.174195  
H -2.08644   -1.89448     0.0595538 -0.0876595   0.187602   0.172803  
H -3.68056   -3.3571     -1.14727   -0.334522   -0.0167948  0.117729  
H -0.721674  -4.05077    -4.1464     0.0717824  -0.31471   -0.346651  
H  0.915645  -2.6866     -2.85996   -0.391238   -0.149311   0.0129904 
H  0.515644   0.415727    2.08864    0.0519485   0.0136193 -0.00318506
H  2.09659    1.74722     3.37754    0.180585   -0.112872   0.560409  
36
Energy=-232.634642566 Properties=species:S:1:pos:R:3:forces:R:3
C -1.90971   -4.62697   -0.0262248 -0.317567    0.154487  -0.739632 
N -1.94471   -3.55379    0.916497  -0.891754   -1.9518     1.56598  
C -3.02863   -3.57684    1.85557    0.157199   -0.452541   0.772088 
C -1.27449   -2.39461    0.672732   1.50759     1.66607   -0.189847 
C -1.53487   -1.60764   -0.466539  -0.16098    -0.238291   1.03987  
C -0.787295  -0.500806  -0.764782   0.421082    0.954011  -0.171096 
C  0.287431  -0.109422   0.0465541  0.383222   -1.63027    0.292969 
C  1.25459    0.948603  -0.13218    0.185952    1.58695   -0.992785 
C  2.59114    0.944115  -0.307339  -1.77413    -0.514746   1.73928  
C  3.47851    2.08263   -0.428164   0.364342    0.837789  -0.496813 
C  3.65985    3.17055    0.444227  -0.37145    -0.276339  -0.333841 
C  4.5311     4.20214    0.141415  -0.204569   -0.791343  -0.424605 
C  5.26689    4.12194   -1.03849   -0.318127   -0.145501  -0.0760552
N  6.14178    5.19868   -1.35904    0.640149   -0.520148  -0.360773 
O  6.39495    5.4278    -2.52053   -0.263511   -0.0431007 -0.348161 
O  6.66772    5.75833   -0.433369   0.18545     0.719775   0.804798 
C  5.16781    3.02754   -1.89131   -0.781125   -0.241627   0.395526 
C  4.23317    2.04057   -1.59868    0.811976    0.0183436 -0.218148 
C  0.536602  -0.867436   1.18158   -0.265643   -0.704183   0.631181 
C -0.22946   -1.97009    1.52869   -0.395153    0.0327301 -1.23465  
H -0.920599  -5.05611   -0.0282523  0.420568   -0.411641  -0.10886  
H -2.09731   -4.15886   -0.98074   -0.0253837  -0.376445  -0.975841 
H -2.66195   -5.42697    0.122386   0.451669    0.662829   0.222229 
H -2.69792   -3.45808    2.90526   -0.00638148 -0.12026   -0.312271 
H -3.68011   -2.77605    1.62394   -1.02188     1.10705   -0.0125354
H -3.62728   -4.49643    1.77287    0.48017     0.20359    0.0773664
H -2.44077   -1.82037   -0.995542  -0.0712988  -0.167555  -0.561903 
H -1.05471    0.0918681 -1.63479    0.15159    -0.0281381  0.0598292
H  0.683404   1.86984   -0.175396   0.462496    0.61999   -0.310948 
H  3.11335    0.0202896 -0.131892   0.102912   -0.436126  -0.446599 
H  3.06881    3.22195    1.33741   -0.119916   -0.0318322  0.263558 
H  4.64242    5.05183    0.778595   0.038531    0.251272   0.229387 
H  5.79088    2.94111   -2.75083    0.228254    0.153329  -0.423627 
H  4.11302    1.17174   -2.25004    0.13546     0.405132   0.127051 
H  1.3536    -0.57458    1.83044   -0.0350268  -0.0636485 -0.0407501
H  0.0671297 -2.57667    2.35022   -0.104713   -0.227818   0.558621 
36
Energy=-232.799334514 Properties=species:S:1:pos:R:3:forces:R:3
C  5.45427  -3.00066  -2.48106     0.379805   -0.0180515 -0.307391 
N  4.92694  -1.68209  -2.64674    -0.015045   -0.154188  -0.865359 
C  5.72538  -0.729053 -3.36185     0.396278    0.428474   0.472523 
C  3.95985  -1.25406  -1.7901     -2.06111     0.646193   1.25306  
C  4.1667   -1.20154  -0.397436   -0.0826624   0.310477  -0.920393 
C  3.15979  -0.873513  0.46941    -0.77355     0.17949    0.773421 
C  1.86645  -0.590215  0.00734041  0.26696     0.835922  -1.3254   
C  0.667335 -0.165868  0.695815   -0.243406   -0.351957   1.95813  
C -0.123478  0.917213  0.559417    0.978579   -0.623323  -0.354579 
C -1.27382   1.30931   1.333      -0.300773   -0.409154   0.52773  
C -2.0075    0.424916  2.1436     -0.103579    0.181238  -0.158018 
C -3.09401   0.856143  2.8842      0.452847    0.380883  -0.704017 
C -3.42665   2.20812   2.8453      0.382491   -0.451036  -0.264332 
N -4.54568   2.63537   3.61421    -0.631846    0.641131  -0.191017 
O -5.66137   2.31555   3.26984     0.0745083  -0.471585  -0.137925 
O -4.31195   3.37255   4.53543     0.254244    0.467055   0.733721 
C -2.68153   3.12562   2.11192     0.393126   -0.734782  -0.223263 
C -1.63949   2.65375   1.32149    -0.00105326  0.454256   0.185485 
C  1.66044  -0.619426 -1.3644      0.507536    0.141064  -1.16441  
C  2.67198  -0.90988  -2.26751     0.476769   -0.663604   1.07438  
H  6.01499  -3.0552   -1.56176     0.393854   -0.458166   0.565203 
H  6.13075  -3.09219  -3.31737     0.359526   -0.551997  -0.186097 
H  4.73087  -3.8389   -2.5258      0.0144472   0.769296   0.060304 
H  6.8071   -0.843271 -3.15655    -0.319185    0.10992    0.132495 
H  5.56944  -0.883708 -4.39679     0.0418329  -0.113256  -1.44335  
H  5.43214   0.31157  -3.15698     0.0213682  -0.437141   0.26583  
H  5.1814   -1.27027  -0.0636447   0.229173   -0.386394   0.34064  
H  3.38303  -0.810941  1.53051    -0.122315    0.0371222 -0.0807683
H  0.494967 -0.89456   1.48074    -0.614497    0.171401   0.427795 
H  0.171668  1.66223  -0.158061    0.147388    0.115058  -0.340463 
H -1.74641  -0.61507   2.14328     0.0962993  -0.223877   0.0717972
H -3.68143   0.182525  3.46861    -0.157178   -0.263892   0.178079 
H -2.89881   4.16762   2.15047    -0.233337    0.420438  -0.0152737
H -1.03868   3.33884   0.718779   -0.359528   -0.111789   0.243425 
H  0.671895 -0.389814 -1.74429     0.0869569  -0.031477  -0.005029 
H  2.43776  -1.0213   -3.29879     0.0650752   0.166248  -0.576935 
36
Energy=-233.204072944 Properties=species:S:1:pos:R:3:forces:R:3
C  1.6837    -5.41514   1.64938  -0.584454     0.00185407  0.535991 
N  2.60428   -4.32522   1.72936   1.36089     -1.49776     0.379524 
C  3.60608   -4.41896   2.75146  -0.118732     0.208854    0.776855 
C  2.28853   -3.11675   1.18878  -0.384739     1.79655    -1.31138  
C  1.15461   -2.38872   1.60018   0.860453    -0.252959    0.0323911
C  0.780073  -1.22679   0.981692 -0.189292     0.620217   -0.0258009
C  1.50353   -0.71641  -0.105785 -0.0566501   -0.282269    0.695271 
C  1.23744    0.517961 -0.789847 -0.471251     0.711556   -0.437934 
C  0.626025   1.60648  -0.281563  0.0519893   -0.603947    0.0809921
C  0.31878    2.86947  -0.903428  0.182094     0.0587832  -0.757659 
C  1.06875    3.41464  -1.96072  -0.0780851    0.215812    0.105103 
C  0.714512   4.61304  -2.55511  -0.123297    -0.534351    0.785792 
C -0.437534   5.25717  -2.11026   0.167367    -0.281135   -0.222739 
N -0.804201   6.48157  -2.73626   0.213721     0.249312    0.414024 
O  0.0662256  7.19328  -3.18512   0.413977    -0.0879998  -0.277871 
O -1.97027    6.77593  -2.71776  -1.05025      0.213661   -0.0788779
C -1.24413    4.71323  -1.11609   0.625056    -0.752766    0.187928 
C -0.826494   3.54537  -0.487624 -0.540321     0.266905    0.019937 
C  2.63341   -1.41676  -0.503062  0.596415    -0.541118   -0.0515663
C  3.05792   -2.57487   0.130775 -1.28178      0.05361     0.33785  
H  1.30053   -5.48396   0.643924 -0.135979    -0.146167   -0.365655 
H  0.882288  -5.14025   2.3184   -1.03692     -0.549443    0.333172 
H  2.07761   -6.40144   1.96564   0.162        0.78298    -0.271385 
H  3.40066   -5.23407   3.47168  -0.102088     0.473734   -0.349667 
H  4.53464   -4.61882   2.28543   1.37982     -0.376365   -0.365098 
H  3.73486   -3.47759   3.30652  -0.282375    -0.150982   -0.0252626
H  0.696775  -2.69801   2.51696  -0.545598    -0.220094    0.0872247
H -0.0807396 -0.685361  1.3632    0.0935491   -0.0484603  -0.138324 
H  1.56608    0.486906 -1.82321   0.129589     0.384385    0.0263925
H  0.216201   1.53006   0.709974  0.0291385   -0.103684    0.369393 
H  1.96279    2.91238  -2.27402   0.164493    -0.164078   -0.128414 
H  1.30273    5.05412  -3.32958   0.185572     0.137542   -0.2619   
H -2.16233    5.17567  -0.837677 -0.315849     0.35109     0.107899 
H -1.42304    3.09302   0.308045  0.119894     0.324279   -0.270828 
H  3.21548   -1.03254  -1.33242  -0.000823897 -0.0502588   0.0241223
H  3.86858   -3.12882  -0.277626  0.562466    -0.207284    0.0405009
36
Energy=-232.360870339 Properties=species:S:1:pos:R:3:forces:R:3
C  4.74409   -4.55058   -0.512473   0.385757   0.295077    0.719545  
N  4.36942   -3.43069   -1.31701    1.07634   -0.740633   -1.64973   
C  5.23472   -3.13251   -2.42141   -0.256077   0.793671   -0.320118  
C  3.54675   -2.46487   -0.824334  -1.73766    1.3764      0.71551   
C  3.86824   -1.73076    0.334452  -0.0960207 -0.204243   -0.976678  
C  2.99235   -0.836732   0.888003  -0.725756   0.725624    0.55044   
C  1.7227    -0.623812   0.332004   0.289905  -0.22899    -1.67362   
C  0.664351   0.29693    0.682175  -0.522549   1.1972      1.85984   
C  0.111083   1.33093    0.0175053  2.0977     0.720945   -0.796774  
C -0.748203   2.4434     0.413545  -1.11761   -1.10176     0.963235  
C -0.770935   3.80394    0.0586861  0.449002  -0.682198   -0.00138679
C -1.76966    4.65083    0.506215   0.192709  -0.937427    0.391342  
C -2.78909    4.1156     1.28999    0.656026  -0.150639   -0.273069  
N -3.80803    5.00078    1.74199   -0.571453   0.0163896   0.794733  
O -3.57484    5.76147    2.65448    0.456533   0.108958   -0.127634  
O -4.88923    4.87689    1.22976   -0.728827  -0.0584756  -0.496768  
C -2.83946    2.76106    1.60229    0.65362    0.0455891  -0.272325  
C -1.78617    1.94753    1.19975   -1.08092    0.288383    0.418799  
C  1.40713   -1.32765   -0.821247   0.448368  -0.571515   -1.01322   
C  2.29028   -2.20986   -1.42535    0.494347  -0.10709     1.23859   
H  4.09668   -5.37696   -0.758381  -0.165794  -0.625847   -0.0354072 
H  4.55173   -4.23657    0.502327   0.0192891 -0.381598    0.674218  
H  5.8019    -4.87337   -0.581836  -0.497041   0.373548   -0.161051  
H  6.02654   -2.40384   -2.16187   -0.18717   -0.00586819 -0.0565255 
H  5.70239   -4.03493   -2.71517    0.558181  -0.903091   -0.359581  
H  4.68871   -2.7657    -3.30356   -0.020911   0.142899    0.336005  
H  4.88477   -1.78419    0.665453   0.21014   -0.192051    0.503451  
H  3.30534   -0.269478   1.75975   -0.123355   0.00414095 -0.0876094 
H  0.377079   0.0637402  1.70193   -0.444097   0.531473    0.347045  
H  0.524546   1.5843    -0.942596   0.476849  -0.376768   -0.608878  
H  0.0341614  4.19915   -0.529001   0.174334   0.101289   -0.262061  
H -1.7703     5.69354    0.275773   0.0791493  0.310274   -0.126191  
H -3.66342    2.34966    2.13737   -0.372977  -0.0596541   0.339013  
H -1.7794     0.881108   1.43699   -0.193147   0.508597    0.0206399 
H  0.436514  -1.16786   -1.27582    0.0842012 -0.0392927   0.00427698
H  1.9616    -2.80067   -2.24616    0.0389035 -0.173313   -0.578052  
36
Energy=-233.123466695 Properties=species:S:1:pos:R:3:forces:R:3
C -4.09231   0.895871   1.9363    -0.271447    0.057679    0.129525 
N -3.54696  -0.220707   1.22894   -0.278733   -0.248003   -0.616397 
C -4.1699   -1.49854    1.41962    0.532431   -0.271112    0.147362 
C -2.25768  -0.153408   0.798178   2.15844     0.121446   -1.13845  
C -1.18526   0.0668189  1.68501   -0.561659   -0.470209   -0.462024 
C  0.096399  0.240718   1.2378     0.664451   -0.0877283  -0.0254661
C  0.396836  0.223921  -0.13185   -0.364876   -0.413133    0.53957  
C  1.70687   0.33367   -0.710274   0.820933    0.537404    0.0388662
C  2.87322  -0.0363188 -0.144758  -0.825302    1.08265    -0.0329988
C  4.20409   0.162422  -0.666014   0.336229   -0.138984   -0.370439 
C  4.59267   1.11759   -1.62214   -0.128628   -0.383026   -0.0392547
C  5.89596   1.19148   -2.0814    -0.388006   -0.517029    0.649071 
C  6.83821   0.319353  -1.54145   -0.553967   -0.115835   -0.0359402
N  8.17104   0.39452   -2.03635    0.703339   -0.551093    0.429428 
O  8.66762  -0.576431  -2.56199   -0.294981   -0.2427     -0.129464 
O  8.76692   1.41428   -1.80892    0.298285    0.959013   -0.115751 
C  6.50738  -0.590595  -0.542758  -0.828364    0.13868    -0.28782  
C  5.177    -0.692027  -0.151477   0.656329    0.0480852   0.414778 
C -0.650779 -0.013375  -1.01      -0.779767   -0.156824   -0.302238 
C -1.95164  -0.232069  -0.58209    0.578927    0.635684    1.00644  
H -4.16673   0.647978   2.98297   -0.133287    0.224349    0.796265 
H -5.0841    0.979235   1.51817   -0.682211    0.490682    0.15088  
H -3.58315   1.87331    1.82085    0.070097   -0.918888   -0.180379 
H -4.06102  -1.87583    2.45457    0.103283    0.0227132  -0.153183 
H -5.20247  -1.38786    1.21738   -1.3133      0.0474377  -0.111271 
H -3.79812  -2.26316    0.721064   0.225061    0.448506    0.246982 
H -1.3924   -0.069897   2.72623   -0.00381937  0.414757    0.432484 
H  0.89149   0.369436   1.96647   -0.0522026   0.037405   -0.156036 
H  1.67764   0.797041  -1.6907     0.273094   -0.301852   -0.13978  
H  2.84634  -0.376509   0.875286  -0.0451182  -0.470954    0.0905993
H  3.84712   1.76587   -2.03884   -0.151123    0.220521   -0.0429863
H  6.18891   1.88588   -2.83793    0.049609    0.270254   -0.220916 
H  7.25144  -1.19898   -0.0837293  0.368628   -0.328861    0.0396094
H  4.87222  -1.404      0.619099   0.291371    0.184993   -0.307557 
H -0.438719 -0.0446625 -2.07223   -0.0418869   0.00283155  0.030588 
H -2.73381  -0.305239  -1.2988    -0.431833   -0.328859   -0.274105 
36
Energy=-233.690227906 Properties=species:S:1:pos:R:3:forces:R:3
C  4.40073    4.3973    -1.68303   -0.72755    0.651564   0.394841   
N  4.66588    3.00415   -1.83017    1.30283    0.314685  -0.512999   
C  6.07561    2.68036   -1.79622   -0.456007  -0.423014  -0.277151   
C  3.74234    2.1067    -1.38732   -0.891556  -0.499956   0.210088   
C  2.91323    2.39598   -0.284778  -0.156505  -1.45159   -0.508113   
C  1.91494    1.51846    0.0641265 -0.539846  -0.346056   0.347162   
C  1.6646     0.319208  -0.628003   0.523879   0.0151308 -0.459571   
C  0.677549  -0.665037  -0.26694   -0.0959663 -0.109884  -0.230583   
C -0.126753  -0.617569   0.809816  -0.230523  -0.527003  -0.00186393 
C -1.06211   -1.64397    1.24148    0.402749   0.541362  -0.354692   
C -1.30927   -2.81989    0.523086  -0.49105   -0.164832   0.314909   
C -2.26694   -3.72096    0.952606   0.48779   -0.147669   0.134822   
C -2.92478   -3.49315    2.15265   -0.319049   0.100002   0.297264   
N -3.90761   -4.40948    2.65591   -0.176527  -0.243191  -0.521217   
O -4.17098   -5.37979    1.95466    0.106801   0.319135   0.40348    
O -4.44838   -4.16082    3.71948    0.210755  -0.0918909 -0.224956   
C -2.67612   -2.32753    2.87472   -0.42134   -0.426518   0.129153   
C -1.76833   -1.42163    2.43097    0.245357   0.542088  -0.0187988  
C  2.50851    0.0412483 -1.72297    0.140712   0.592739   0.148104   
C  3.50449    0.922737  -2.10551   -0.296045  -0.225287   0.253904   
H  4.1082     4.81947   -2.64229    0.200474   0.160993  -0.314511   
H  5.23196    4.98315   -1.26953   -0.145248  -0.285879  -0.045143   
H  3.52029    4.49666   -1.04388    0.174965   0.450284  -0.000116068
H  6.18404    1.61198   -1.79731    0.0628253 -0.616046  -0.138386   
H  6.61237    3.07336   -2.66112   -0.0659409  0.223222   0.163848   
H  6.48253    3.02281   -0.854324   0.496966   0.380079   0.203662   
H  3.12951    3.19117    0.372987   0.0667206  0.806432   0.363868   
H  1.28207    1.73748    0.924162   0.270939   0.0573749 -0.177359   
H  0.608276  -1.51334   -0.953461   0.11647    0.237696   0.281444   
H -0.0902219  0.242744   1.4486     0.0533883  0.191865   0.245852   
H -0.783898  -3.04475   -0.379533   0.197174   0.0713788 -0.283728   
H -2.44168   -4.64662    0.427882  -0.0913174  0.0337724 -0.106344   
H -3.23048   -2.14294    3.76957   -0.201938  -0.0445032  0.374597   
H -1.62789   -0.517357   3.01928    0.15659   -0.143978  -0.284595   
H  2.3796    -0.848646  -2.31588   -0.151417  -0.138602   0.0570651  
H  4.06054    0.677191  -2.9987     0.240444   0.196094   0.136063   
36
Energy=-232.580340553 Properties=species:S:1:pos:R:3:forces:R:3
C  0.185814 -0.620145 -5.49494    1.10817   -0.229534   -0.431617 
N -0.248489 -1.43851  -4.41011   -0.771397  -0.279391   -0.316086 
C -0.617784 -2.79969  -4.73681   -0.290155   0.486062   -0.167579 
C  0.238524 -1.18138  -3.16465    0.418274   0.738266    1.27401  
C  1.54802  -0.694114 -2.97891   -1.04427   -0.457607    1.08037  
C  1.96827  -0.336036 -1.72053    0.434261   0.380329    1.6089   
C  1.15187  -0.429507 -0.578313  -1.75252   -1.26305    -0.727243 
C  1.38797  -0.29134   0.857664   1.77386    1.58866     1.15831  
C  1.3463    0.91761   1.44525    0.367424   0.850292   -0.780319 
C  1.8049    1.49297   2.72293   -0.107146  -1.9584      0.659912 
C  2.87119   2.37086   2.95158   -0.357955  -0.344413   -0.0513744
C  3.33943   2.59319   4.23411   -0.448025   0.351387    0.0719848
C  2.6872    2.0039    5.30744   -0.125676  -0.213506    0.120004 
N  3.11855   2.22688   6.65768    0.657981  -0.0420269   0.231655 
O  4.27206   2.60956   6.81764   -0.669139  -0.061286   -0.0677272
O  2.33935   1.9894    7.56426    0.210289   0.110775   -0.39327  
C  1.6205    1.13533   5.08468    0.247253   0.34341     0.827509 
C  1.18877   0.882377  3.82321   -0.167124  -0.187212   -0.171103 
C -0.152065 -0.926733 -0.780606   0.236024  -0.00187083 -0.957932 
C -0.602954 -1.27076  -2.04302    0.212394   0.129255    0.0890121
H  0.799312  0.200497 -5.12869   -0.303742   0.222575    0.0416484
H -0.605372 -0.21845  -6.14132   -0.0761407 -0.295275    0.344289 
H  0.862686 -1.24725  -6.07986    0.136254   0.210501   -0.751025 
H -0.356194 -2.95961  -5.76597    0.201369  -0.295865   -0.601016 
H -0.107677 -3.55671  -4.13903   -0.171258   0.21049     0.207732 
H -1.69557  -2.87548  -4.68536   -0.385704  -0.460337    0.2771   
H  2.26559  -0.736092 -3.75033    0.426678   0.225013   -0.765401 
H  2.98502   0.02942  -1.5763    -0.147264  -0.11608    -0.068453 
H  1.763    -1.15062   1.42044   -0.0380577  0.182704   -0.284898 
H  0.927803  1.744     0.905374  -0.0710436  0.25419    -1.03477  
H  3.36222   2.87562   2.1482     0.106045   0.0233219  -0.448181 
H  4.1363    3.29361   4.42685    0.119571  -0.0763131  -0.053438 
H  1.16396   0.648928  5.91961   -0.164453  -0.0910815   0.41506  
H  0.367651  0.179135  3.70175    0.240932   0.206553   -0.231578 
H -0.847525 -1.01977   0.0365548  0.0871988  0.0227837   0.194466 
H -1.63678  -1.5724   -2.12947    0.107095  -0.163321   -0.298963 
36
Energy=-233.425598801 Properties=species:S:1:pos:R:3:forces:R:3
C -0.241246  -5.38204   0.531749 -0.576772   -0.430924    0.125898  
N  1.00862   -4.79104   0.882597  0.351386   -0.968006   -0.0997174 
C  2.18242   -5.61425   0.681422 -0.273903    0.0117429   0.316575  
C  1.12869   -3.44343   0.727706 -0.173292    1.41518     0.0396128 
C  0.416535  -2.75756  -0.276845  0.97997     0.732504    0.819504  
C  0.470457  -1.38557  -0.332522  0.00770664  0.748638   -0.182525  
C  1.21208   -0.604794  0.573175  0.273087   -0.701121    0.18005   
C  1.351      0.826783  0.502012 -0.0980224   0.317209    0.335474  
C  0.94516    1.62454  -0.5017    0.0202136   0.189769    0.564222  
C  1.12973    3.06534  -0.584861  0.030715   -0.437459   -0.0228629 
C  1.38085    3.90079   0.510092 -0.071505    0.179561   -0.398271  
C  1.50664    5.26786   0.34023   0.349825   -3.6635e-05 -0.201631  
C  1.46765    5.80004  -0.940388 -0.135628   -0.287042    0.0395191 
N  1.61973    7.21044  -1.15679  -0.338358    0.98266    -0.225206  
O  0.684989   7.93071  -0.825011  0.695806   -0.550424   -0.0313585 
O  2.63721    7.60735  -1.69775  -0.427502   -0.329257    0.249049  
C  1.2255     4.97085  -2.03386   0.18716     0.998401    0.0761654 
C  1.05804    3.63504  -1.86289  -0.289172   -0.626786   -0.00206174
C  1.92518   -1.30723   1.56639  -0.404877   -0.331986   -0.269934  
C  1.86556   -2.68709   1.65459  -0.0642373   0.384139   -0.196568  
H -0.158691  -6.45798   0.671451 -0.0772537  -0.0927629  -0.165703  
H -0.603652  -5.17695  -0.484     0.0431843  -0.11439     0.106166  
H -0.980664  -5.05207   1.26519  -0.202675    0.216513   -0.196753  
H  1.83774   -6.62219   0.545651  0.0030978  -0.564337   -0.153946  
H  2.77217   -5.34002  -0.194719  0.119809    0.198119    0.107574  
H  2.75919   -5.61451   1.59649   0.561209    0.185244    0.0614841 
H -0.0363716 -3.27101  -1.07873  -0.61027    -0.486129   -0.412332  
H -0.0711189 -0.857014 -1.11704   0.101149   -0.261422    0.138201  
H  1.84168    1.2669    1.37451   0.00719881 -0.0884876  -0.35896   
H  0.417453   1.19206  -1.32875   0.0378365  -0.105474   -0.34963   
H  1.46319    3.51306   1.50215  -0.0582627  -0.276103    0.266635  
H  1.73519    5.91759   1.16989  -0.135129   -0.0208236   0.10654   
H  1.14586    5.40507  -3.00713   0.069686    0.197688   -0.389487  
H  0.848527   3.03504  -2.74586   0.0673645  -0.0496197   0.347236  
H  2.5089    -0.787898  2.30776   0.0243148   0.225941   -0.0148233 
H  2.37761   -3.14813   2.48677   0.00613958 -0.260723   -0.208134  
36
Energy=-233.369041819 Properties=species:S:1:pos:R:3:forces:R:3
C  4.101     -4.81447   -0.772027  0.302268   -0.138271  -0.435283   
N  2.84202   -4.58064   -0.144217 -0.303327   -1.12912    0.0234744  
C  2.54601   -5.41982    0.997202  0.155066    0.157919  -0.279215   
C  2.33481   -3.31766   -0.189958 -0.456782    1.28521   -0.295252   
C  3.18172   -2.19159   -0.227747 -1.35704    -0.0777875  0.0885413  
C  2.64065   -0.938878  -0.38994  -0.341402    0.72344    0.0753618  
C  1.25934   -0.705879  -0.522577  0.978921   -0.967729   0.924231   
C  0.72338    0.638472  -0.525092 -1.08775     0.830514  -0.604017   
C  0.9261     1.68234    0.298198 -0.106707   -0.940969   0.184131   
C  0.229103   2.96158    0.387978 -0.0220122  -0.0990986 -1.0273     
C -1.16262    3.09208    0.310329  0.235036    0.36715   -0.19429    
C -1.74945    4.3404     0.206015  0.00315424 -0.0137673  0.537744   
C -0.951401   5.47367    0.265482 -0.0487454   0.0585132 -0.403617   
N -1.52227    6.78627    0.160828  0.156258    0.42273    0.480226   
O -0.774554   7.72267    0.419077 -0.459186   -0.315427  -0.278402   
O -2.70326    6.90372   -0.116472  0.431124   -0.179742  -0.000762101
C  0.433858   5.34829    0.350454 -0.437834    0.634758   0.0141774  
C  1.01327    4.12249    0.408378  0.438502   -0.556906   0.188054   
C  0.425957  -1.84233   -0.474145  0.474546    0.288765  -0.247701   
C  0.952096  -3.11481   -0.335168  0.138534    0.451484  -0.0601927  
H  4.21854   -5.88595   -0.920628  0.12127    -0.148872   0.153658   
H  4.97757   -4.42618   -0.23724  -0.00373517 -0.0524728  0.0212449  
H  4.05763   -4.38723   -1.77659   0.167102    0.228138   0.0982528  
H  3.06776   -5.02651    1.84942   0.289446    0.247147   0.908756   
H  1.48443   -5.46619    1.24525   0.125745   -0.0503033 -0.329306   
H  2.97794   -6.39228    0.802822 -0.335416   -0.405745  -0.0467888  
H  4.20537   -2.2643     0.014367  0.881278   -0.250989  -0.153541   
H  3.29564   -0.0677584 -0.407082 -0.0982223  -0.218281   0.0420937  
H  0.0264841  0.740191  -1.36158  -0.267847    0.331187   0.324719   
H  1.65037    1.59215    1.08357   0.500817   -0.254645   0.254584   
H -1.80526    2.23866    0.310349 -0.0288601  -0.44141   -0.0467735  
H -2.82123    4.45616    0.181253 -0.0438649  -0.0229442 -0.139296   
H  1.03654    6.23081    0.341603  0.15839     0.387246   0.038102   
H  2.09947    4.0786     0.450577 -0.266834   -0.252746  -0.00743661 
H -0.642479  -1.75652   -0.579762 -0.113392    0.232612   0.0166967  
H  0.257296  -3.94084   -0.381937  0.221496   -0.129584   0.17513    
36
Energy=-233.029278255 Properties=species:S:1:pos:R:3:forces:R:3
C  2.6616     2.82281    4.88213   0.281053    0.55417    0.891997  
N  1.8589     1.67736    4.59989  -0.497821    0.351373   0.312801  
C  0.704698   1.49005    5.45288   0.471653   -0.443612  -0.0914587 
C  1.79825    1.278      3.29939   0.224448   -0.419687  -1.45351   
C  1.89479    2.20804    2.24469  -0.206217   -1.48185   -0.20052   
C  1.94606    1.76093    0.946296  0.130392   -0.297265  -0.824218  
C  1.90587    0.3985     0.596879 -1.78647     0.373336   1.23209   
C  1.6457    -0.015678  -0.783898  1.22568    -0.770389  -0.83344   
C  0.5614    -0.454019  -1.44776   0.467834   -0.208568   1.01148   
C  0.48561   -1.13687   -2.73287   0.548607    0.745635  -0.130284  
C  1.49694   -1.97614   -3.21536  -0.201489    0.179284  -0.393544  
C  1.44949   -2.46723   -4.5077   -0.252027   -0.393228   0.253441  
C  0.344197  -2.19127   -5.29947   0.217209    0.252679  -0.228475  
N  0.258162  -2.68304   -6.64503  -0.56692    -0.306553  -0.14633   
O -0.808523  -2.49975   -7.22053   0.615803   -0.0701454  0.063685  
O  1.20128   -3.29213   -7.11935  -0.221452    0.321925   0.244065  
C -0.668377  -1.36246   -4.82025   0.0472722  -0.349989  -0.655065  
C -0.600897  -0.844421  -3.56775  -0.174572    0.257941   0.651899  
C  1.80075   -0.517823   1.66351  -0.0114253   0.513943  -0.251799  
C  1.77147   -0.0898353  2.9793    0.20998     0.206403  -0.353504  
H  2.11635    3.44883    5.58553  -0.00106921  0.456547  -0.00839182
H  2.97655    3.43275    4.02544  -0.0979207  -0.411226   0.302593  
H  3.53792    2.46915    5.43034   0.37392     0.133308  -0.0972073 
H  1.02832    0.921984   6.3048    0.0963707  -0.293168   0.820483  
H  0.288487   2.43137    5.81525  -0.182222    0.0245754 -0.260316  
H -0.0228661  0.875206   4.94041  -0.320942    0.151664  -0.173586  
H  1.77821    3.24274    2.41074   0.156128    0.827925   0.222569  
H  2.00873    2.48161    0.130923 -0.121676   -0.0956912  0.20247   
H  2.6234    -0.0424643 -1.27288  -0.212529   -0.163728  -0.576119  
H -0.400874  -0.374929  -0.98161  -0.352793    0.152569   0.368052  
H  2.33664   -2.24425   -2.61177   0.228182    0.0696756  0.362707  
H  2.2035    -3.14263   -4.87923   0.11424     0.0821452 -0.0459742 
H -1.48646   -1.1175    -5.4628   -0.303973    0.0041384 -0.287054  
H -1.40544   -0.184722  -3.24987   0.302153   -0.127504   0.156336  
H  1.77611   -1.58006    1.4871   -0.0739465  -0.0704107 -0.255659  
H  1.76588   -0.853413   3.74362  -0.125471    0.243776   0.169786  
36
Energy=-232.604119716 Properties=species:S:1:pos:R:3:forces:R:3
C  3.72002   -1.13502    4.99312  -0.720724   0.700962    0.56025  
N  3.54024   -1.91981    3.81617   1.45118   -1.10194     0.371343 
C  3.69283   -3.34318    4.02654  -0.135582   0.227087   -0.362772 
C  2.72654   -1.45754    2.8269   -0.593954   0.849737   -0.782281 
C  1.59758   -0.666225   3.12011   0.491742  -0.482612   -1.38335  
C  0.864464  -0.120571   2.09388  -0.932282   0.422454   -1.25691  
C  1.17885   -0.309114   0.735375  1.06615   -1.58529    -0.281148 
C  0.452317  -0.0822777 -0.524846 -1.28377    1.98963     0.0939569
C  0.868731   0.814961  -1.43596   1.50998   -0.231524   -1.07606  
C  0.291021   1.3809    -2.67428  -1.373     -0.962461    1.19996  
C  0.828616   1.78823   -3.90108  -0.0870944 -0.0291991   0.658557 
C  0.031896   2.39982   -4.85226  -0.301563  -0.507221   -0.165981 
C -1.32903    2.53062   -4.61665  -0.190786   0.220764    0.391205 
N -2.20731    3.14085   -5.57335   0.147456   0.231854   -0.875203 
O -2.03611    2.83049   -6.74679  -0.0799735  0.194576    0.616908 
O -3.03719    3.94573   -5.18748   0.291097  -0.533389    0.0479568
C -1.8695     2.11948   -3.3998   -0.439737   0.56182    -0.591512 
C -1.08018    1.55946   -2.44848  -0.301146   0.0230111  -0.0108339
C  2.30614   -1.11012    0.459692  0.264627   0.119006    0.937268 
C  3.07181   -1.64959    1.47855  -0.167774   0.202779   -0.0130115
H  4.1292    -0.158943   4.74052   0.277887   0.0652398  -0.101313 
H  4.34402   -1.59802    5.76863  -0.19168   -0.0267276  -0.532426 
H  2.7212    -0.93536    5.38816   0.0291218  0.0825466   0.823519 
H  2.98411   -3.86315    3.40966  -0.31161   -0.366128   -0.487102 
H  4.69018   -3.703      3.76875   0.112205   0.0400886   0.259269 
H  3.41638   -3.55945    5.04968   0.264158  -0.290134    0.349575 
H  1.20924   -0.60218    4.0983   -0.0801339  0.316106    0.813854 
H -0.0152803  0.481358   2.32164   0.128515  -0.157252    0.0303513
H -0.556745  -0.496865  -0.599925  0.276062  -0.00490767  0.0538393
H  1.87693    1.17639   -1.38673   0.67442    0.0837308   0.6806   
H  1.86403    1.65707   -4.12915   0.437847  -0.0915141   0.103354 
H  0.426005   2.68585   -5.81434   0.0952987  0.0999331   0.0354374
H -2.91027    2.27639   -3.21451  -0.456928   0.0520591  -0.042458 
H -1.54664    1.27674   -1.50719   0.319127   0.0231992  -0.246245 
H  2.62531   -1.29623   -0.552022 -0.152604   0.0380279  -0.134941 
H  3.9624    -2.18899    1.19015  -0.0365406 -0.174318    0.316342 
36
Energy=-232.369555492 Properties=species:S:1:pos:R:3:forces:R:3
C  5.48024   1.68999     -3.37757    0.452281   -1.04507   -0.0303096  
N  4.10994   2.08042     -3.32225   -0.0429915   1.79918   -0.636097   
C  3.6018    2.71138     -4.52167    0.194611   -0.0361395  0.272963   
C  3.25156   1.38345     -2.52734   -0.446977   -0.728624   1.01309    
C  3.42688   0.00406396  -2.29655   -1.17825     0.914456   0.579258   
C  2.61266  -0.64418     -1.39923   -1.14451    -0.761873   0.893377   
C  1.58908   0.000271986 -0.680279  -0.804521    1.72534   -0.857893   
C  0.431776 -0.475439     0.0980005  0.420377   -1.92868    1.1812     
C  0.278353 -0.192604     1.40377    0.736792    1.10645    1.37807    
C -0.527424 -0.697362     2.53791   -0.833181   -1.00432   -2.11716    
C -0.243962 -0.810797     3.90419    0.0359528   0.133681  -0.706782   
C -1.06386  -1.55242      4.73564   -0.617113    0.375152   0.000978183
C -2.22267  -2.1157       4.22125    0.309916   -0.197062  -0.510331   
N -3.11553  -2.88738      5.03768   -0.511946   -0.162883   1.14402    
O -3.81375  -2.25445      5.82158    0.454554   -0.410997  -0.54032    
O -3.11125  -4.10264      4.94517    0.034603    0.71733   -0.237128   
C -2.51249  -1.99868      2.86324   -0.528125   -0.550985   0.694562   
C -1.68517  -1.3082       2.03834   -0.164321   -0.0843263 -0.0636054  
C  1.42192   1.3781      -0.929384   0.942798    0.0545829 -0.432101   
C  2.24625   2.05486     -1.81132    0.00891295 -0.238526   0.18097    
H  5.969     1.88769     -2.42573    0.0646255   0.280284   0.150664   
H  6.06112   2.15492     -4.18476   -0.448525   -0.0713601  0.263321   
H  5.49255   0.60311     -3.4876     0.678513   -0.116136  -0.405509   
H  3.5099    1.95889     -5.28226   -0.28782    -0.554528  -0.788213   
H  2.62523   3.18116     -4.39417    0.287653    0.05169    0.221958   
H  4.36015   3.39963     -4.86985   -0.131886    0.545027  -0.0179184  
H  4.06489  -0.578489    -2.90098    0.728623   -0.394816  -0.250744   
H  2.74145  -1.71333     -1.23045   -0.0103673   0.167155  -0.117487   
H -0.178526 -1.25981     -0.358095   0.277899    0.0503393  0.0753739  
H  0.841831  0.613339     1.83093    1.12858     0.419606  -0.291549   
H  0.616008 -0.347999     4.33729    0.433176    0.175971  -0.0255052  
H -0.876167 -1.61818      5.79544    0.16788    -0.0512626 -0.0081341  
H -3.38165  -2.48378      2.47418   -0.420575   -0.173027  -0.0921902  
H -1.94431  -1.26602      0.982599   0.210035    0.142008   0.32078    
H  0.670431  1.95194     -0.413591  -0.141342   -0.121027   0.0750507  
H  2.10558   3.12294     -1.89315    0.144672   -0.0266178 -0.316647   
36
Energy=-233.194816542 Properties=species:S:1:pos:R:3:forces:R:3
C  1.9798    -2.51562   -5.1293    0.301897  -0.253997  -0.942847  
N  0.955122  -2.50864   -4.13665  -0.216341  -0.673028  -0.755868  
C  0.167294  -3.72016   -4.06517  -0.194152   0.476941   0.267967  
C  1.18912   -1.77483   -3.0136    0.146509   0.838204   0.853523  
C  2.49598   -1.59785   -2.51612  -1.15452    0.682316   0.711443  
C  2.70972   -0.758148  -1.44955   0.295018   0.666164   0.694998  
C  1.67856   -0.0480034 -0.807433 -1.43058   -1.38777    1.2238    
C  1.78289    0.525309   0.551855  1.18268    1.27561   -1.42443   
C  0.888801   0.67524    1.54518  -0.11442    0.25566   -0.515919  
C  0.945253   1.60827    2.66033   0.563931  -0.708182  -0.23364   
C  1.82494    2.69652    2.70302  -0.052191   0.0274338  0.558105  
C  1.92245    3.48077    3.83836  -0.422745   0.337289  -0.303192  
C  1.07667    3.23348    4.90991  -0.123062  -0.268107   0.385189  
N  1.11882    4.02806    6.10398   0.522498   0.478074  -0.041327  
O  1.57591    5.1602     5.99463  -0.226689  -0.47914    0.111093  
O  0.739381   3.53646    7.15268  -0.0447824  0.110619  -0.40623   
C  0.194164   2.15582    4.86845   0.159091   0.395211   0.524252  
C  0.129321   1.35914    3.77174  -0.216644  -0.480362  -0.42011   
C  0.376468  -0.243047  -1.31233   0.243361  -0.394603  -0.467445  
C  0.142557  -1.0658    -2.40031   0.23033    0.363966   0.251421  
H  1.87035   -3.42416   -5.71797   0.310236  -0.116419  -0.0431316 
H  3.01386   -2.44226   -4.76805  -0.345175  -0.033552  -0.15448   
H  1.7674    -1.69686   -5.82073   0.306243   0.272868  -0.0399367 
H -0.797762  -3.47156   -3.6651   -0.655508   0.130186   0.169996  
H  0.0175808 -4.17306   -5.04654   0.205727   0.0883025  0.207825  
H  0.62322   -4.39469   -3.35301   0.216932  -0.693009   0.00678867
H  3.29525   -2.20436   -2.8403    0.652399  -0.299607  -0.450413  
H  3.71912   -0.631311  -1.0582   -0.179999  -0.17372   -0.0456571 
H  2.72673    1.07618    0.589627 -0.0478537 -0.0353402  0.54344   
H -0.0103662  0.091529   1.52791  -0.334385  -0.253358  -0.119839  
H  2.45447    2.93964    1.87483   0.164658  -0.0915313 -0.344231  
H  2.56987    4.34247    3.87106   0.132072  -0.0447019  0.0366098 
H -0.412162   1.94811    5.72364  -0.248739   0.0258625  0.351303  
H -0.559509   0.517521   3.7987    0.208511   0.14408   -0.250247  
H -0.469923   0.270647  -0.888289  0.0647276  0.101735   0.194936  
H -0.869522  -1.10628   -2.77624   0.100965  -0.284094  -0.133742  
36
Energy=-232.715252903 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89189   -0.343531  -0.639653   0.916544   0.892606  -0.274653  
N  6.08147   -0.0543561  0.499057   0.348605  -0.307892   0.56067   
C  6.60097    0.879941   1.47533    0.229527  -0.424358  -0.239724  
C  4.73195   -0.136699   0.336317  -1.5064    -0.472364  -0.381046  
C  4.12319    0.19161   -0.891823  -0.58633   -0.411741   1.22773   
C  2.77448   -0.0123819 -1.0583    -0.838784  -0.0544607  0.00407864
C  1.94376   -0.540607  -0.0529185  1.44089    1.54464    0.188259  
C  0.498193  -0.521921  -0.206183  -1.77867   -0.849512   0.0923004 
C -0.417379   0.4631    -0.210597   1.37976    0.1035     0.771433  
C -1.88351    0.491517  -0.136907  -0.176454  -1.52348   -0.637985  
C -2.65308    0.363429   1.02555    0.129253  -0.0403859 -0.483987  
C -4.01638    0.142062   0.948307  -0.149528   0.50932   -0.126314  
C -4.63418    0.133159  -0.29386    0.114484  -0.449478  -0.0514269 
N -6.04544   -0.0939152 -0.422268  -0.631843   0.474432  -0.103737  
O -6.61211    0.534025  -1.3095     0.304041  -0.51309    0.363457  
O -6.60808   -0.83621    0.363772   0.434303   0.284666  -0.244696  
C -3.87279    0.267945  -1.45317   -0.988484   0.0689917  0.123623  
C -2.52881    0.441065  -1.37953    0.596495   0.144228  -0.0668947 
C  2.56726   -0.855642   1.17198   -0.159945   0.0565162 -0.632923  
C  3.92811   -0.680051   1.35256   -0.260867  -0.0122413 -0.393723  
H  6.69364    0.395774  -1.41302    0.119701   0.0246554 -0.637475  
H  6.81123   -1.34906   -1.07272   -0.297014   0.243939   0.499789  
H  7.91951   -0.156893  -0.319161   0.141982  -0.43529   -0.211335  
H  7.49198    1.31045    1.05826    0.484086   0.506532  -0.129585  
H  5.91805    1.69444    1.72199   -0.130832  -0.30361    0.0507837 
H  6.91717    0.315703   2.34232   -0.122842   0.0790806  0.652351  
H  4.64125    0.728527  -1.63687    0.578297   0.115707  -0.681876  
H  2.30271    0.252994  -2.00443    0.135349   0.0270506  0.198236  
H  0.169689  -1.56236   -0.278928  -0.571948   0.122913   0.206632  
H -0.0847999  1.48221   -0.19284    0.67539    0.529272   0.0945992 
H -2.21145    0.413566   1.99702    0.373072  -0.0381702  0.253044  
H -4.62536    0.0770997  1.8358     0.0412651 -0.150217   0.0639621 
H -4.35816    0.205511  -2.40325   -0.279036   0.0274239 -0.33927   
H -1.97738    0.518032  -2.31416    0.0967992 -0.0248383  0.371306  
H  2.00864   -1.27581    1.99142   -0.274982   0.0224571 -0.00402407
H  4.34561   -1.01402    2.2914     0.214117   0.233202  -0.0815764 
36
Energy=-232.481636617 Properties=species:S:1:pos:R:3:forces:R:3
C  5.64878   -0.726589   3.60635    0.655526   -0.0497424  0.754988  
N  5.49836   -0.18957    2.29323    0.784299   -0.133261  -0.324926  
C  6.67392   -0.242522   1.4502    -0.243067    0.478558   0.303833  
C  4.27045   -0.304818   1.7158    -1.37582    -0.0502368 -0.307634  
C  3.42432   -1.39298    2.01022   -0.498257    1.13703   -0.983611  
C  2.14833   -1.4195     1.50082   -1.17939    -0.158315  -0.526777  
C  1.62256   -0.402738   0.682477   0.731571    0.839362  -2.15929   
C  0.46944   -0.465538  -0.248497  -1.03557    -0.714515   1.77383   
C -0.0603949  0.523506  -0.989864   0.435939    1.94259   -1.07417   
C -1.32729    0.777344  -1.71403    0.213149   -2.35009    1.18197   
C -1.91027    1.93845   -2.23549    0.466678   -0.418471   0.36742   
C -3.22251    1.93369   -2.67316    0.0453053  -0.420382  -0.403395  
C -3.93505    0.743308  -2.67197    0.341876    0.11832    0.225891  
N -5.29059    0.697995  -3.14072   -1.17815    -0.168901   0.0592965 
O -6.16719    1.01579   -2.34499    0.719437   -0.0906352 -0.583719  
O -5.49957    0.301483  -4.27409    0.264067    0.2437     0.542832  
C -3.35583   -0.41647   -2.1608    -0.975908    0.052648  -0.42818   
C -2.08297   -0.402251  -1.69036   -0.312801   -0.161557  -0.0759677 
C  2.48503    0.674099   0.391002   0.767942   -0.161362   0.769762  
C  3.76547    0.731829   0.912993  -0.474491   -0.0565749  0.00631073
H  6.7064    -0.923792   3.76918    0.0627553  -0.265119   0.105162  
H  5.07354   -1.63346    3.83401    0.225984    0.286616  -0.0604053 
H  5.39117    0.0656428  4.31315   -0.293813   -0.0973333  0.221321  
H  7.43982    0.323554   1.94632    0.629466    0.286318   0.277832  
H  7.05061   -1.25506    1.29691   -0.151457   -0.145609  -0.245218  
H  6.46832    0.277135   0.524081  -0.103697   -0.248068  -0.325687  
H  3.78857   -2.26049    2.48616    0.217592   -0.541855   0.611439  
H  1.49899   -2.26727    1.71945    0.196649    0.049661  -0.0783238 
H -0.111865  -1.37415   -0.0689544 -0.0125115   0.120693  -0.147684  
H  0.535828   1.38802   -1.20585    0.704733    0.505435   0.484775  
H -1.37004    2.85833   -2.29277    0.349211    0.298877   0.11096   
H -3.67161    2.81164   -3.10934    0.051097    0.118544   0.131018  
H -3.93736   -1.31211   -2.11862   -0.275956   -0.371567  -0.0873568 
H -1.68538   -1.32836   -1.28075   -0.0299588   0.410299  -0.184283  
H  2.16012    1.50114   -0.217692  -0.00909451 -0.0911307  0.00803345
H  4.33974    1.62339    0.706597   0.286665   -0.19392    0.0599504 
36
Energy=-233.793589462 Properties=species:S:1:pos:R:3:forces:R:3
C -0.586414  2.22424   5.23931   0.603497  -0.558094    -1.325    
N -1.09124   2.80647   4.00597   0.109184  -1.15128      0.067704 
C -1.23801   4.21307   3.98458   0.487335   0.879036    -1.12474  
C -1.23635   2.02427   2.87455  -0.0169387  0.731559     1.20987  
C -0.83249   0.686168  2.86699  -0.480972  -0.33414     -0.998289 
C -1.02523  -0.104091  1.73635  -0.123683   0.895859     0.741803 
C -1.65295   0.429178  0.623956  0.228185   0.366389    -1.53456  
C -1.7356   -0.191994 -0.697738  0.179437  -0.288661     0.905696 
C -1.03831  -1.26549  -1.11567  -0.145006   0.078539     0.0738764
C -1.12093  -1.92258  -2.39275  -0.642712   0.377412    -0.838707 
C -1.99363  -1.48648  -3.44946   0.371034   0.346185     0.636967 
C -2.03996  -2.1335   -4.66535   0.174314   0.16301      0.577218 
C -1.18501  -3.21343  -4.90115   0.0022229  0.199082     0.0241688
N -1.18305  -3.79765  -6.21426   0.977787  -0.0974419    0.0622271
O -2.06494  -3.47903  -6.98042  -0.370324  -0.000761152 -0.0960933
O -0.243425 -4.523    -6.52454  -0.471898   0.188193     0.39499  
C -0.299449 -3.61974  -3.91175  -0.530286   0.140111     0.961129 
C -0.315012 -3.03575  -2.63561   0.317578  -0.366197    -1.09426  
C -2.07574   1.77809   0.66471   0.190816  -0.657187    -0.319418 
C -1.86558   2.56939   1.74357  -0.207292   0.245846     0.40657  
H -0.649507  2.95312   6.01512   0.0411519  0.254961     0.539056 
H  0.475923  1.89183   5.0974   -0.672003   0.216667     0.303864 
H -1.20528   1.36452   5.468     0.0205148 -0.23063      0.307454 
H -0.491611  4.67284   3.28865  -0.346641  -0.123826     0.261569 
H -2.22621   4.53307   3.63132   0.0522303 -0.0326718    0.337032 
H -1.0156    4.59077   4.96669  -0.238576   0.337867     0.261817 
H -0.407849  0.172656  3.69537   0.274048   0.170682     0.563627 
H -0.701705 -1.11321   1.81987   0.0889923 -0.570404    -0.332669 
H -2.39528   0.307342 -1.36738  -0.411522   0.209238    -0.368392 
H -0.32037  -1.69025  -0.438233  0.122549  -0.212134     0.197187 
H -2.56949  -0.559588 -3.27728   0.234054  -0.812726    -0.220292 
H -2.68606  -1.83245  -5.46706  -0.201867   0.212957    -0.0557564
H  0.304158 -4.47076  -4.10634   0.540394  -0.440691    -0.121716 
H  0.370824 -3.414    -1.87402  -0.322272   0.17762     -0.28021  
H -2.51978   2.22325  -0.204336 -0.229417  -0.0673491   -0.269766 
H -2.28223   3.57454   1.72356   0.396087  -0.247019     0.14604  
36
Energy=-230.936414502 Properties=species:S:1:pos:R:3:forces:R:3
C -5.996    -3.16848  -0.934955   0.219839   -0.324958  -1.57623  
N -4.62155  -3.11379  -1.40764    0.269225    0.981772   1.08089  
C -4.31862  -3.66014  -2.67706   -0.820704    0.111623  -1.24104  
C -3.69119  -2.37144  -0.703143  -0.969552   -0.829874  -0.495991 
C -4.06829  -1.60865   0.405741   1.07504    -0.18614    0.660889 
C -3.11508  -0.901303  1.13446   -0.266572   -0.585389  -0.63017  
C -1.77965  -0.981895  0.779515   1.19385     3.98138   -3.74797  
C -0.924396  0.545163  0.655067  -0.0241772  -3.64229    2.43632  
C -0.14215   1.36982  -0.0669361 -1.29208    -1.74835   -0.0553061
C  0.908756  2.21378   0.436812   0.347236    0.555945   1.16911  
C  1.53819   2.0507    1.71964   -0.547215   -0.562072  -0.608756 
C  2.54441   2.8904    2.1458    -0.373695   -0.241612  -0.40681  
C  3.00256   3.89969   1.29479   -0.0739495  -0.275637   0.0216528
N  4.12338   4.68778   1.72871    0.417587    0.117384  -0.919893 
O  4.52302   4.5366    2.8617    -0.0898567   0.0495232  0.310543 
O  4.67389   5.41222   0.905652  -0.527014   -0.266459   0.342671 
C  2.44232   4.0433    0.0323678 -0.986482   -0.220348   0.136952 
C  1.34904   3.26194  -0.372607   1.10303     0.400247   0.099804 
C -1.41947  -1.78058  -0.3306     0.152986    0.577785   0.346809 
C -2.3377   -2.44732  -1.06991   -0.00412345 -0.815971   0.232963 
H -6.00935  -3.45548   0.0919774 -0.136372   -0.262883   0.664349 
H -6.56761  -3.90693  -1.55717    0.509816    0.625196   0.627111 
H -6.42391  -2.18124  -1.06402   -0.504471    0.184229   0.076258 
H -5.16667  -3.47444  -3.38355    0.463793   -0.0167511  0.36657  
H -3.42521  -3.23303  -3.14941   -0.334889   -0.194657   0.293594 
H -4.24529  -4.72659  -2.55875    0.370916   -0.728988  -0.306343 
H -5.05592  -1.54361   0.793792  -0.588434   -0.152159  -0.174999 
H -3.48479  -0.358304  1.97018    0.120673    0.641044   0.387694 
H -0.75626   0.432105  1.7        0.647251    1.43221    1.1488   
H -0.287806  1.39272  -1.13138    0.0237792   0.13682   -0.399305 
H  1.23882   1.17301   2.31998    0.161692    0.762317  -0.283536 
H  3.02554   2.79426   3.09978   -0.0170857  -0.186029   0.236044 
H  2.78166   4.84739  -0.571568   0.28639     0.405512  -0.506094 
H  0.912576  3.43628  -1.3588     0.129261   -0.0845743  0.437597 
H -0.39636  -1.81672  -0.65077    0.343512    0.136363   0.0595634
H -1.97425  -3.09537  -1.86506   -0.279204    0.225791   0.216267 
36
Energy=-229.964983424 Properties=species:S:1:pos:R:3:forces:R:3
C -6.33391   2.24212  -2.03227    0.452065   -1.36872     0.251644  
N -5.62293   1.87543  -0.817757   0.917856   -0.586084   -1.14912   
C -6.3507    1.85801   0.395503  -1.46804    -0.314825    0.159224  
C -4.33613   1.37355  -0.890162  -1.16266     0.585521    0.127081  
C -3.72492   1.13288  -2.12393    1.19237     0.0318064   0.595779  
C -2.41256   0.670237 -2.18447    0.0293203  -0.465558    0.634664  
C -1.69607   0.480541 -1.0155     0.942724   -2.97148     4.37137   
C -0.781137 -0.75394   0.0396937  1.08242     2.26555    -4.99516   
C  0.276612 -0.32601   0.754746  -0.248814   -0.00476558 -0.00107789
C  1.55014  -0.970509  0.9354    -0.138143   -1.54629     0.248199  
C  1.80228  -2.32148   0.511466  -0.4029      0.511465   -0.300941  
C  3.03491  -2.91529   0.676382  -0.522109    0.465268   -0.11059   
C  4.08517  -2.17533   1.22609   -0.134331   -0.117113   -0.217276  
N  5.38056  -2.79535   1.28248    0.441609    1.00772     0.033507  
O  5.51273  -3.89634   0.796088  -0.109663   -0.376115    0.0320155 
O  6.30989  -2.14173   1.74553   -0.519525   -0.222728   -0.00596258
C  3.87643  -0.85345   1.59661   -1.02595     0.0477394   0.351764  
C  2.60143  -0.270668  1.52924    1.05903    -0.196442   -0.111203  
C -2.3275    0.755352  0.219716  -0.425339    0.487007   -0.235648  
C -3.61342   1.17327   0.297186  -0.705905    0.717306    0.176162  
H -7.05482   2.99162  -1.79632   -0.504205    0.460601    0.0615815 
H -6.8354    1.33651  -2.46537    0.193517    0.686864    0.134626  
H -5.60244   2.62025  -2.73682   -0.197701    0.193741   -0.162824  
H -7.43426   1.67496   0.182904   0.653961    0.0324413   0.0773384 
H -6.03879   1.07657   1.09964    0.0529944   0.288906   -0.26945   
H -6.2838    2.84192   0.824595  -0.0109062   0.45293     0.772284  
H -4.17083   1.31619  -3.07145   -0.451473    0.0988254  -0.25732   
H -2.02019   0.526344 -3.16187    0.511552   -0.358031   -0.421879  
H -0.706541 -1.64369  -0.539715  -0.317711   -0.669638   -0.0239638 
H  0.190494  0.619478  1.25815    0.229879    0.509389   -0.105428  
H  0.989598 -2.84055  -0.0275184  0.622619    0.176749    0.586574  
H  3.247    -3.92273   0.374881  -0.149988   -0.227812   -0.118987  
H  4.68189  -0.333618  2.05208    0.520365    0.447809    0.149942  
H  2.47363   0.759446  1.86983   -0.00110858 -0.44136    -0.126708  
H -1.80531   0.568041  1.13777   -0.247418    0.540935    0.240975  
H -4.00449   1.42982   1.27982   -0.158387   -0.141596   -0.391201  
36
Energy=-231.890612265 Properties=species:S:1:pos:R:3:forces:R:3
C -4.85333   2.49994   -3.7319    0.762488  -0.117515   1.38314   
N -3.48454   2.0199    -3.8365   -1.02525   -0.286122   0.534505  
C -2.71477   2.59196   -4.87695   1.13199   -0.975543  -0.820779  
C -2.94542   1.2285    -2.83848  -0.505328   0.578351  -1.00739   
C -3.67037   0.936792  -1.67959   0.416963  -0.958001   0.0810061 
C -3.13465   0.101743  -0.701986 -0.291313   0.6319    -1.42932   
C -1.88978  -0.471788  -0.894844  1.3271     2.89886    2.57146   
C -1.11309  -0.722432   0.446547  0.257249  -1.76032   -1.62859   
C -0.535976 -0.17907    1.5351   -0.668683   1.39418   -1.42218   
C  0.347768 -0.73353    2.54283  -0.262476  -1.25845    0.939186  
C  0.346036 -0.32027    3.92037  -0.650968   0.31315   -1.24379   
C  1.06393  -0.998075   4.88183   0.0608879 -0.11661   -0.500444  
C  1.77655  -2.14576    4.5244   -0.909346   0.407279  -0.240027  
N  2.38674  -2.88782    5.59437   1.63761   -0.647799  -0.073094  
O  1.82008  -3.8617     6.03787  -0.3088     0.307603  -0.109585  
O  3.5188   -2.55113    5.92663  -0.906539   0.11778   -0.134451  
C  1.75153  -2.59041    3.20916   0.205243   0.854098  -0.177191  
C  1.1096   -1.85227    2.20273   0.25711   -0.653526   0.800196  
C -1.18639  -0.182075  -2.08702   0.27636   -0.606361   1.42979   
C -1.67847   0.654327  -3.03178  -0.517171  -0.189259  -0.438666  
H -5.0943    3.04822   -4.6142   -0.250417   0.342837  -0.405094  
H -4.96191   3.14943   -2.82329  -0.124209  -0.323659  -0.699926  
H -5.49335   1.63113   -3.63212  -0.397835  -0.0291169  0.0509551 
H -1.9581    1.84236   -5.22097  -0.520198   0.579706  -0.00835405
H -3.31362   2.85189   -5.75873   0.0574918  0.033351   0.411997  
H -2.16296   3.43371   -4.49795   0.30914    0.768699  -0.115403  
H -4.65844   1.27312   -1.47752  -0.420146   0.461832  -0.262097  
H -3.75723  -0.0785289  0.140549  0.058672  -0.180022   0.687851  
H -0.985486 -1.75839    0.238107  0.792618  -1.4446     1.01773   
H -0.616736  0.88451    1.66571  -0.466683   0.588708   0.0381353 
H -0.320291  0.517136   4.19449   0.595594  -0.484471  -0.12079   
H  1.0845   -0.706927   5.91412  -0.174355   0.279534   0.157581  
H  2.33922  -3.4389     2.96189   0.205024  -0.647427  -0.250275  
H  1.14963  -2.21733    1.17385  -0.0410532  0.220363   0.459523  
H -0.200069 -0.577709  -2.23268   0.305259  -0.233111   0.142291  
H -1.10849   0.771309  -3.95143  -0.216038   0.133664   0.382105  
36
Energy=-233.362103112 Properties=species:S:1:pos:R:3:forces:R:3
C -6.21013   2.49078    1.17943   -0.704515   -0.61526     1.23178  
N -5.58796   1.2935     1.72269    1.02889     0.87744    -1.05401  
C -6.39634   0.366126   2.42231   -1.42482     0.438733    0.442872 
C -4.29044   0.982488   1.35841   -1.11685     0.410018    0.436956 
C -3.59867   1.75844    0.424052   1.26534    -0.569737    0.205204 
C -2.27708   1.46224    0.0989616 -1.18769     0.00383896  0.647392 
C -1.63228   0.41332    0.731276   0.3753     -1.04147    -0.984832 
C -0.362652 -0.135613   0.241678  -0.3005      0.305185    0.316747 
C  0.21314  -0.0605281 -0.973263  -0.905148   -0.156141    0.818141 
C  1.4873   -0.623688  -1.33715    0.936575   -0.855704    0.114435 
C  2.02892  -1.86034   -0.841391  -1.01718     0.616695    0.0111534
C  3.25877  -2.32901   -1.25004   -0.144669    0.391023   -0.0888306
C  3.98292  -1.61271   -2.20675   -0.516781    0.136288   -0.173115 
N  5.20893  -2.1728    -2.70591    0.053758   -0.539909   -0.757343 
O  6.03004  -2.52917   -1.89042    0.0728935   0.0334104   0.273148 
O  5.33085  -2.34947   -3.9139    -0.279397    0.55864     0.743087 
C  3.45584  -0.441708  -2.73511   -0.471751    0.281218    0.764018 
C  2.25393   0.0989058 -2.25246    0.758491   -0.607733   -0.70227  
C -2.34493  -0.3413     1.69183    0.914565    0.133936   -0.592413 
C -3.6404   -0.0875636  1.99453   -0.302143    0.253824    0.303222 
H -5.50212   3.03376    0.595465  -0.0512528   0.436688   -0.0997945
H -6.59074   3.12344    2.02446    0.260527   -0.395421   -0.653046 
H -7.0443    2.16611    0.568551  -0.339928    0.267208   -0.271341 
H -7.37467   0.850772   2.6689     0.682673   -0.284064   -0.197928 
H -6.63718  -0.546797   1.86347    0.274474    0.0228929   0.0249333
H -5.91399   0.153421   3.35974    0.00980066 -0.494579    0.504675 
H -3.98728   2.62239   -0.0584222 -0.317779    0.206795   -0.217422 
H -1.82152   2.11009   -0.610065   0.562486    0.0740315  -0.38289  
H  0.113773 -0.678688   1.02336    0.667332   -0.459064    0.354055 
H -0.337679  0.423671  -1.75871    0.0838973   0.381799   -0.212359 
H  1.38298  -2.46373   -0.178771   0.588192    0.434092   -0.346348 
H  3.68782  -3.24433   -0.890998  -0.0910932  -0.230293    0.213747 
H  4.05066   0.101605  -3.42609    0.233418    0.342816   -0.578515 
H  1.89638   1.04405   -2.66759    0.1269     -0.393992    0.238378 
H -1.87828  -1.18791    2.15664    0.342275   -0.13908     0.123588 
H -4.09699  -0.66793    2.79392   -0.0662827   0.175873   -0.455075 
36
Energy=-229.833823391 Properties=species:S:1:pos:R:3:forces:R:3
C -3.90637    3.36463    4.03747  -0.150361   1.23389    -0.831721 
N -3.03934    3.48197    2.8755   -0.0968798 -1.69024     0.615832 
C -2.47326    4.74329    2.57357  -0.214763   1.18382     0.847983 
C -2.61806    2.33445    2.22842  -0.4891     0.986496    0.444631 
C -2.95487    1.06807    2.71474   0.362446  -0.492686   -1.36239  
C -2.5632    -0.0795496  2.02949   0.72615    0.143558   -0.457495 
C -1.86541    0.0349316  0.839611  4.35716    1.18559    -2.75287  
C -0.421711  -0.37144   -0.194063 -4.09097   -3.56338     2.45454  
C -0.734883  -0.816222  -1.42587   0.207113  -0.032533    0.115423 
C -0.0826525 -1.86021   -2.17035   1.42643    0.0180572  -0.0386979
C  0.999953  -2.64915   -1.64694  -0.644051   0.491513    0.362039 
C  1.5941    -3.64765   -2.388    -0.370068   0.395313    0.0212279
C  1.10557   -3.93812   -3.66462  -0.334561  -0.0488148   0.688587 
N  1.66117   -5.08637   -4.32887   0.70316    0.42152    -1.28975  
O  0.923925  -5.98722   -4.66228  -0.260028   0.0369639   0.255512 
O  2.84891   -5.03376   -4.63186  -0.534438  -0.0347081   0.64138  
C  0.0288172 -3.22138   -4.16968   0.109146   0.686186    0.448576 
C -0.517248  -2.1357    -3.4676    0.172705  -0.989731   -0.516901 
C -1.55854    1.32738    0.35444  -0.732479   0.427789    0.508247 
C -1.90253    2.45221    1.02577  -0.487754   0.94788     0.176016 
H -3.96956    2.3444     4.34126  -0.234628  -0.150091    0.381366 
H -4.92387    3.76246    3.78129   0.642367  -0.31013     0.279814 
H -3.46859    3.97268    4.82044  -0.157271   0.0461288   0.413657 
H -2.76157    5.47739    3.36779   0.185999  -0.53768    -0.510872 
H -1.37711    4.75377    2.52789  -0.175457  -0.203007   -0.156488 
H -2.92143    5.0885     1.65889   0.138054   0.504954   -0.66746  
H -3.5463     0.88412    3.5788   -0.200669   0.0068944   0.295175 
H -2.87219   -1.00073    2.46067   0.125157  -0.743204    0.0470093
H  0.349076  -0.848672   0.363681  0.485642   0.282006    0.421917 
H -1.57383   -0.364234  -1.92252  -0.405216  -0.0991852  -0.0859408
H  1.2851    -2.47774   -0.593517  0.0272587 -0.134958   -0.855916 
H  2.40666   -4.24577   -2.02357   0.176114   0.00690197  0.287887 
H -0.28885   -3.43635   -5.15929  -0.402337  -0.171716   -0.564085 
H -1.33702   -1.57325   -3.92048   0.392426  -0.179471    0.203398 
H -0.976455   1.43587   -0.539979 -0.235422   0.485041   -0.297121 
H -1.69182    3.40922    0.552427 -0.0208666 -0.108963    0.47749  
36
Energy=-231.269486165 Properties=species:S:1:pos:R:3:forces:R:3
C -4.3757    -2.691       3.98244   1.3983    -0.28458     0.774065  
N -3.49128   -1.53649     3.96784  -0.278419  -0.122485   -1.13379   
C -2.90696   -1.1422      5.19411   1.18029   -0.195888    0.424667  
C -3.11894   -0.975305    2.75977  -0.526986  -0.458519    1.07047   
C -3.5089    -1.55092     1.54722  -0.0980581  1.14195    -0.633443  
C -3.16616   -0.951584    0.337543 -0.311494  -0.0931435   1.26061   
C -2.4643     0.241405    0.336113  4.53845   -2.06827    -0.480059  
C -1.32397    0.313565   -0.85893  -2.05433    2.26691     0.625909  
C -0.0596247  0.134544   -1.2863   -0.873182  -0.748924    2.19216   
C  0.709858   0.740848   -2.35399  -0.456764   0.0853064  -1.89264   
C  1.38824   -0.0365972  -3.35588  -0.637181  -0.121737    0.99292   
C  1.96704    0.550129   -4.46039  -0.27609    0.0795813   0.4009    
C  1.85464    1.93112    -4.64204  -0.636104  -0.432418   -0.0931488 
N  2.32525    2.49849    -5.87706   0.959116  -0.524568   -0.143945  
O  2.59204    3.67958    -5.88661  -0.310656   0.377798   -0.00909955
O  2.55518    1.74296    -6.81601  -0.441036   0.337387    0.637445  
C  1.16115    2.69406    -3.71187   0.522323  -0.437338    0.923248  
C  0.656999   2.12394    -2.53264   0.0717668  0.384704   -0.900412  
C -2.10315    0.817844    1.57598   0.392729   0.00810018 -1.19629   
C -2.39923    0.230603    2.75994  -0.687685   0.166665    0.282632  
H -5.38872   -2.358       3.97639  -0.869086   0.0688391   0.0270279 
H -4.1681    -3.30226     4.90029  -0.253425   0.459753   -0.8213    
H -4.15972   -3.2817      3.09991  -0.164663  -0.375232    0.193524  
H -1.92779   -1.66281     5.34577  -0.296264   0.246302   -0.0122218 
H -2.69529   -0.0669244   5.24624  -0.378595  -0.339376    0.156481  
H -3.55436   -1.46793     5.98875  -0.258834   0.229405    0.456944  
H -4.10747   -2.42428     1.45137  -0.23184   -0.384368    0.236894  
H -3.51375   -1.44733    -0.536177  0.197869  -0.105741   -0.705176  
H -1.96377    0.998759   -1.36302   0.242644   0.779294   -1.9592    
H  0.580751  -0.500267   -0.701733  0.159275  -0.630521    0.380877  
H  1.35762   -1.13553    -3.24733   0.213209   0.757006   -0.0666228 
H  2.4839    -0.00601385 -5.21827   0.0395158 -0.296476   -0.0708627 
H  1.1327     3.74521    -3.85583  -0.22903    0.671942   -0.134902  
H  0.153872   2.76861    -1.80825   0.171605  -0.359302   -0.276698  
H -1.51711    1.71605     1.59484   0.19956    0.269726   -0.212067  
H -2.14833    0.771277    3.67045  -0.0169399 -0.351789   -0.29491   
36
Energy=-233.280224058 Properties=species:S:1:pos:R:3:forces:R:3
C -0.619984   5.68158  -0.741752   0.186839   -0.718816   1.18036  
N -1.74843    4.88636  -0.283951   1.3783     -0.874603  -0.0174908
C -3.00377    5.53675  -0.242739  -1.25004    -0.727573  -0.297429 
C -1.60111    3.5232   -0.102103  -0.0927629   1.28979    0.0103232
C -0.398406   2.881    -0.409955  -0.332713   -1.11664    0.493067 
C -0.246981   1.51564  -0.180021  -0.515048    0.955806   0.158869 
C -1.28261    0.79566   0.390007  -1.12439    -0.898235  -0.208596 
C -1.37483   -0.659052  0.514104   1.21796    -0.163621  -0.294482 
C -0.551217  -1.544    -0.0790171  0.138203    1.0367    -0.0287659
C -0.50908   -2.98515  -0.043519  -0.561142   -1.55078    1.3144   
C -0.290695  -3.68566   1.19342   -0.38084     1.03148   -0.414381 
C -0.334077  -5.06121   1.26536   -0.206501    0.2305    -0.36858  
C -0.644671  -5.79893   0.119901  -0.211622    0.781501   0.492872 
N -0.800025  -7.21844   0.286573   0.207816   -1.02022   -1.33998  
O -1.73153   -7.63976   0.935439   0.173871    0.382111   0.303803 
O -0.0228754 -7.9385   -0.332182  -0.318693    0.584289   0.435417 
C -0.907666  -5.13979  -1.07366    0.890378    0.447653   0.191339 
C -0.765743  -3.74783  -1.18373   -0.180996   -0.645314   0.210238 
C -2.48058    1.47259   0.716505   0.506496   -0.64451   -0.231948 
C -2.656      2.79239   0.468281  -0.00658145  0.562239   0.194476 
H -0.659579   5.77595  -1.8032     0.230501    0.187041  -0.898746 
H  0.342127   5.19836  -0.425473  -0.904955    0.687709  -0.274715 
H -0.709566   6.65105  -0.265798   0.213253    0.255992  -0.0155119
H -3.7725     4.93047  -0.78524    0.374113    0.324545   0.26376  
H -3.37914    5.66589   0.78008    0.116466    0.236341  -0.0517547
H -2.92393    6.47214  -0.767461  -0.0841615   0.46951    0.0516678
H  0.472248   3.36336  -0.783478   0.139111    0.41646   -0.330273 
H  0.703235   1.10976  -0.429639   0.361626   -0.567358  -0.0631154
H -2.19691   -1.00445   1.09532   -0.389281   -0.296092   0.382912 
H  0.21534   -1.15813  -0.725764   0.256367    0.346728  -0.284903 
H -0.166274  -3.07316   2.10432    0.104537   -0.490999  -0.637545 
H -0.168583  -5.60774   2.1735     0.0666212   0.10695    0.328625 
H -1.09606   -5.73086  -1.93481   -0.30859    -0.266874  -0.586945 
H -0.942526  -3.27454  -2.15234    0.0653685  -0.140306   0.441152 
H -3.31152    0.922626  1.11357   -0.0827009  -0.265642   0.228978 
H -3.57947    3.25426   0.812088   0.323193    0.0542509 -0.337093 
36
Energy=-232.633981298 Properties=species:S:1:pos:R:3:forces:R:3
C -6.55771   -1.53941    1.32653    0.310618   -0.727289   1.30455  
N -5.27658   -2.20514    1.50312    0.679209    1.35485   -0.732001 
C -5.27509   -3.55752    1.91795   -0.49811    -1.0267    -0.620252 
C -4.12138   -1.57306    1.08005   -0.998143   -0.458065   0.509413 
C -4.17338   -0.338174   0.42734    1.37791     0.0893141  0.0634556
C -3.0009     0.310043   0.0463976  0.195975   -0.44407    0.469917 
C -1.77397   -0.255597   0.347252   2.6545     -2.21186    0.734588 
C -0.312994  -0.0187955  0.0754553 -2.26609     2.75208   -1.60747  
C -0.0214876  1.20377   -0.407874   0.0886544  -1.06836   -0.341765 
C  1.2584     1.61077   -0.9298     1.45664     0.306292  -0.572168 
C  2.05124    0.903636  -1.89923   -1.27265    -0.0913562  0.6348   
C  3.26096    1.3927    -2.34261   -0.367398    0.338828   0.224573 
C  3.71277    2.63062   -1.87766   -0.820427   -0.475863  -0.279712 
N  4.91508    3.1459    -2.47436    1.03868     1.07732    0.884004 
O  4.87878    3.5714    -3.60744   -0.268304   -0.436116  -0.0251476
O  5.90449    3.22023   -1.75266   -0.670466   -0.268457  -0.384457 
C  2.93914    3.35297   -0.978823   0.00654408 -0.75447    0.471723 
C  1.75707    2.81956   -0.442164   0.764414    0.533499  -0.784526 
C -1.74656   -1.49321    1.03102   -0.682841   -0.0178678 -0.2801   
C -2.87744   -2.15257    1.37833   -0.290376   -0.0875707  0.36742  
H -6.50192   -0.856944   0.509058  -0.289086    0.26389   -0.376759 
H -6.83001   -0.999452   2.27178    0.0804534  -0.296666  -0.706885 
H -7.28928   -2.31468    1.13112   -0.341071    0.0450839 -0.0520626
H -5.77956   -4.19862    1.15158    0.212615    0.217096   0.267165 
H -4.2702    -3.97571    2.05598   -0.619169    0.252248   0.127782 
H -5.86888   -3.62302    2.81226   -0.0801473  -0.312998   0.662602 
H -5.06361    0.20394    0.21802   -0.423537    0.019252  -0.0459592
H -3.12987    1.25036   -0.432288   0.287349    0.540247  -0.363576 
H  0.428384  -0.78253    0.0724675 -0.0352621  -0.349645   0.338211 
H -0.818957   1.9217    -0.466288   0.0249009   0.325941   0.142376 
H  1.61364   -0.0111113 -2.33756    0.446483    0.518725   0.401625 
H  3.87408    0.882112  -3.05969   -0.069294   -0.304475  -0.181268 
H  3.33163    4.26797   -0.611151   0.0919776   0.693379   0.185834 
H  1.20066    3.40488    0.293546   0.216229   -0.303926  -0.318222 
H -0.806921  -1.97092    1.22966    0.16019     0.0149107  0.189538 
H -2.77301   -3.06427    1.96332   -0.100981    0.292798  -0.307245 
36
Energy=-231.378294932 Properties=species:S:1:pos:R:3:forces:R:3
C -6.34243  -2.48368   -0.857601   0.760717   -1.17821   -0.519519 
N -5.15018  -2.80015   -0.0870808 -0.0488027   0.85682   -0.92758  
C -4.92091  -4.16385    0.215151  -0.627303   -0.589089   1.28378  
C -4.19373  -1.82367    0.124281  -0.958384   -0.793435  -0.125343 
C -4.31162  -0.560563  -0.462514   0.524269    0.604168   0.994523 
C -3.36584   0.429222  -0.205952  -0.747114   -1.06378    0.223075 
C -2.32041   0.171947   0.663942   3.21523    -1.31398   -3.51906  
C -0.904929  0.851566   0.174967  -1.07669     0.323018   2.5974   
C  0.249792  0.784912  -0.51455   -2.45457    -1.56138    0.0679154
C  1.47226   1.54689   -0.426959   0.505893    2.28827    0.447616 
C  1.51667   2.91947   -0.854124  -0.679959   -0.75711    0.341558 
C  2.64296   3.69549   -0.685414  -0.156309   -0.433338   0.0437276
C  3.75854   3.15497   -0.0403656 -0.402894   -0.0198861 -0.0415575
N  4.87498   4.02386    0.212951   0.366616   -0.314784   0.950859 
O  4.84875   5.13932   -0.257456   0.00945049  0.07432   -0.265924 
O  5.75985   3.624      0.962898  -0.49329    -0.016251  -0.569843 
C  3.71908   1.84694    0.4241    -0.483646   -0.427447  -0.871998 
C  2.61779   1.01565    0.167336   0.421123    0.479758   0.282781 
C -2.23662  -1.10524    1.26541    0.804253    1.01556   -0.326283 
C -3.12875  -2.08918    1.00037   -0.706957   -0.0284504  0.463901 
H -7.07063  -2.04386   -0.214623  -0.720104    0.328491   0.340888 
H -6.74265  -3.42484   -1.31936    0.259736    0.867264   0.405876 
H -6.05358  -1.79278   -1.64096   -0.357071   -0.0578706 -0.299554 
H -5.44157  -4.40053    1.17729    0.198956   -0.153172  -0.358538 
H -5.32088  -4.8616    -0.531117   0.26421     0.318632  -0.0493718
H -3.87027  -4.3136     0.389519   0.319858   -0.423031  -0.262233 
H -5.11529  -0.250121  -1.08538   -0.437725   -0.152874  -0.245797 
H -3.53798   1.36424   -0.681417   0.376956    0.571148  -0.269238 
H -1.00621   1.54389    0.977071   1.22084     1.67715    0.404061 
H  0.343494  0.0166959 -1.2601    -0.0646632  -0.582648  -0.359514 
H  0.581976  3.35419   -1.2513     0.73997    -0.293049   0.125734 
H  2.70405   4.71906   -1.00066   -0.174851    0.208486  -0.133233 
H  4.59819   1.45267    0.86925    0.460611   -0.272552   0.462872 
H  2.64582  -0.0195384  0.515274  -0.0869038   0.420678  -0.163004 
H -1.40715  -1.33956    1.90388    0.348025    0.125669   0.151867 
H -3.03596  -3.02036    1.55589   -0.119482    0.272901  -0.280838 
36
Energy=-234.203369957 Properties=species:S:1:pos:R:3:forces:R:3
C -2.06365  -3.43604   3.12816    -0.049454    0.107403    0.0551548 
N -0.734916 -2.94621   3.39339     0.0491201  -0.0448388   0.114937  
C -0.121626 -3.25283   4.66811     0.0663227  -0.0407438  -0.129599  
C -0.117964 -2.11706   2.5067      0.240935    0.234551   -0.0705231 
C -0.797305 -1.56734   1.40301     0.0382574   0.0323568  -0.181852  
C -0.156863 -0.749255  0.496805   -0.0162876  -0.0476128   0.176354  
C  1.19683  -0.410416  0.637733   -0.0864269   0.126723    0.0103864 
C  1.91506   0.448626 -0.26925    -0.113949   -0.0776251  -0.0313185 
C  1.43321   1.01591  -1.39473     0.183166    0.0701228  -0.0739247 
C  2.16239   1.87074  -2.30276    -0.0459629   0.0475765   0.0965681 
C  3.48805   2.28856  -2.07967    -0.0627     -0.108492    0.1441    
C  4.13494   3.1169   -2.95996    -0.0471589   0.144879   -0.191022  
C  3.46358   3.55387  -4.10858     0.290223   -0.0995647   0.170774  
N  4.14444   4.39313  -5.03497    -0.00861327  0.1909     -0.259477  
O  5.2861    4.72948  -4.77543     0.0123731  -0.0356156   0.0632074 
O  3.55481   4.73802  -6.04722    -0.0137648  -0.1044      0.170959  
C  2.15689   3.15066  -4.35826    -0.0448887   0.061994    0.0174504 
C  1.51108   2.33702  -3.45994     0.195202   -0.120685    0.0844411 
C  1.86005  -0.928524  1.75971     0.00647838 -0.0654821  -0.129734  
C  1.23898  -1.75572   2.65929    -0.234163   -0.102602   -0.0274289 
H -2.2737   -4.28309   3.77536    -0.0341056   0.00586312  0.0656128 
H -2.14279  -3.77881   2.09781     0.0234185  -0.0394114  -0.0813502 
H -2.82346  -2.65806   3.29015     0.0316627  -0.105048    0.0519738 
H  0.707747 -3.96696   4.55438    -0.133019    0.0836792   0.00744684
H  0.268248 -2.34425   5.13787    -0.0497075  -0.0587548  -0.0285608 
H -0.862598 -3.6916    5.33389     0.0158356   0.0268433  -0.0431763 
H -1.84655  -1.774     1.23831     0.132113    0.00318391  0.0769671 
H -0.734164 -0.343663 -0.320893    0.0466274  -0.0402573  -0.00282235
H  2.94594   0.62226   0.00425353  0.0438936   0.01162     0.0357158 
H  0.411591  0.832997 -1.68652    -0.110364   -0.0375007  -0.00169137
H  4.01603   1.96064  -1.19557    -0.0646625  -0.00139687 -0.050663  
H  5.15162   3.44865  -2.78478    -0.144292   -0.0567974  -0.0485079 
H  1.66696   3.49975  -5.25068    -0.0489215   0.0356376  -0.102061  
H  0.498699  2.02862  -3.66248    -0.0833845  -0.0235208   0.0401159 
H  2.90333  -0.693843  1.90912     0.0462212   0.0447016  -0.00412375
H  1.82117  -2.14894   3.47484    -0.0300235  -0.0176848   0.0756722 
36
Energy=-233.420137782 Properties=species:S:1:pos:R:3:forces:R:3
C  5.30627   1.87708  -3.82082    0.0750374   0.105413    0.00282916 
N  4.7111    2.30506  -2.58045   -0.206929    0.188117    0.0744078  
C  5.29451   3.42881  -1.87909    0.14507    -0.0709927  -0.254749   
C  3.68772   1.5934   -2.0322    -0.26836    -0.130871    0.355827   
C  3.29845   0.338017 -2.5365    -0.191744    0.121309    0.0520509  
C  2.24446  -0.36296  -1.99025   -0.662948   -0.139457    0.413871   
C  1.51901   0.130494 -0.895999   0.724419    0.989811    1.9862     
C  0.486827 -0.455702 -0.0347928 -0.464413   -1.41572    -1.55502    
C  0.235774 -0.550757  1.28756    0.725721    0.266339   -0.668545   
C -0.847027 -1.27463   1.91326   -0.507377    0.122708   -0.122599   
C -1.61872  -2.24362   1.24447    0.247831    0.24433    -0.136673   
C -2.6699   -2.87156   1.86111   -0.385671    0.0652754   0.367055   
C -2.98042  -2.54483   3.18694    0.240321   -0.0781426  -0.426614   
N -4.05549  -3.21561   3.83533   -0.700064   -0.307376    0.273199   
O -3.87333  -3.64021   4.96245    0.154149    0.256964   -0.101438   
O -5.11127  -3.33534   3.23345    0.446776    0.0288804  -0.0803631  
C -2.2304   -1.59749   3.87422   -0.116605   -0.224425    0.049998   
C -1.19206  -0.959713  3.24084    0.262597   -0.219238   -0.280995   
C  1.93455   1.36328  -0.371894   0.523003    0.327373   -0.27669    
C  2.97062   2.07748  -0.915699  -0.0299889  -0.0719439  -0.338709   
H  6.12586   1.19671  -3.60668    0.269446   -0.308317   -0.14325    
H  5.71609   2.73042  -4.35862   -0.0528938   0.141379    0.0385939  
H  4.57966   1.3755   -4.476      0.194137    0.297228    0.275599   
H  6.37816   3.30091  -1.73725   -0.205842   -0.0897479  -0.120611   
H  5.12695   4.35848  -2.43209    0.0367762   0.00251962 -0.0343132  
H  4.82977   3.52463  -0.899462   0.349148    0.0489546  -0.17118    
H  3.82137  -0.111228 -3.37045   -0.0675288   0.0244867   0.187532   
H  2.00271  -1.32872  -2.40891   -0.0826095  -0.0685999   0.0359067  
H -0.176775 -0.949373 -0.730199  -0.682852   -0.559387    0.245451   
H  0.902849 -0.078068  1.99034    0.163657    0.211417    0.0572754  
H -1.39105  -2.50249   0.220229   0.0861993   0.0268586   0.0737627  
H -3.27218  -3.60982   1.34474    0.0954231   0.0895251   0.072388   
H -2.49014  -1.36877   4.89331   -0.00922475  0.039444    0.121532   
H -0.615504 -0.227706  3.78194    0.0312502   0.1016     -0.016511   
H  1.40534   1.78194   0.471      0.0171779  -0.0278212   0.000213209
H  3.20839   3.03563  -0.486646  -0.153088    0.0121099   0.0445709  
36
Energy=-233.77321409 Properties=species:S:1:pos:R:3:forces:R:3
C -1.54851   -4.69306   1.62873   -0.316419   -0.0221467   0.186924  
N -0.818695  -3.73627   2.42108   -0.0010214   0.12584     0.23874   
C -0.826915  -3.88204   3.86113    0.152847   -0.102106   -0.0474716 
C -0.228936  -2.65759   1.83545    0.0908802   0.281214    0.011962  
C -0.449778  -2.32906   0.484486   0.251757    0.205863   -0.15004   
C  0.172114  -1.2495   -0.105814  -0.0966654  -0.0688002   0.156075  
C  1.04138   -0.415757  0.612812  -0.0557435   0.0224682  -0.124726  
C  1.71486    0.728679  0.0532195  0.149923    0.2146     -0.330909  
C  1.69331    1.12512  -1.23638   -0.851152   -0.0795757  -1.47135   
C  2.26594    2.26993  -1.92816    0.9802      0.0905889   1.5788    
C  1.99997    2.78387  -3.21146   -0.349062   -0.725798    0.304196  
C  2.6828     3.86553  -3.70469    0.268127    0.178803    0.146459  
C  3.66378    4.47523  -2.9129    -0.295036   -0.00637129 -0.279922  
N  4.35435    5.61391  -3.41555    0.264265    0.220109    0.0162635 
O  4.03836    6.04107  -4.5117    -0.0529145  -0.051341   -0.019949  
O  5.23142    6.11128  -2.72661   -0.152727   -0.146402   -0.014904  
C  3.94165    3.99376  -1.63881    0.136596   -0.0148087   0.0724393 
C  3.26602    2.89728  -1.16202    0.142486    0.684624   -0.304591  
C  1.22854   -0.723352  1.96835    0.0929833  -0.0399876  -0.111945  
C  0.628613  -1.80299   2.56307   -0.121616   -0.0805097  -0.220113  
H -0.876183  -5.47744   1.29225    0.0903295  -0.315858   -0.0606007 
H -1.96146   -4.20919   0.745161  -0.192196   -0.183324    0.170905  
H -2.37812   -5.14307   2.19268    0.301682    0.192624   -0.0530771 
H  0.129384  -3.56407   4.30292   -0.374997   -0.287577   -0.157412  
H -1.62796   -3.28383   4.30683   -0.00777342  0.0440119   0.0373379 
H -0.993998  -4.92581   4.12087    0.0349145  -0.020605   -0.0366666 
H -1.11867   -2.91933  -0.127797   0.198562    0.173167    0.00652821
H -0.0492083 -1.03694  -1.14131    0.0553129  -0.00132509  0.024593  
H  2.29402    1.29799   0.766053  -0.0731905   0.0402383   0.14015   
H  1.13422    0.552704 -1.95892   -0.413255   -0.479872    0.0954201 
H  1.24737    2.32049  -3.83339   -0.0556273  -0.0876956   0.071354  
H  2.48743    4.25612  -4.69649    0.00823498 -0.0547792   0.167044  
H  4.6986     4.48426  -1.05165    0.102003    0.0802733   0.0512776 
H  3.48726    2.53192  -0.172776   0.0858966   0.0361515  -0.106067  
H  1.8892    -0.108498  2.56106    0.0247673   0.0562988   0.0156791 
H  0.850028  -2.00212   3.59748   -0.0223733   0.122007   -0.00239976
36
Energy=-233.151464502 Properties=species:S:1:pos:R:3:forces:R:3
C -3.61605   -3.18393    0.720696  -0.213811  -0.0183107   -0.212291  
N -3.10795   -2.29171   -0.290128  -0.199266   0.330606    -0.048435  
C -3.93869   -2.00519   -1.44028   -0.12678    0.0268918    0.248571  
C -1.83596   -1.81181   -0.212383   0.540192   0.237182    -0.113613  
C -0.911579  -2.29907    0.73097    0.0458202  0.168066    -0.253448  
C  0.366115  -1.78867    0.818358   0.724336   0.452179    -0.351908  
C  0.814032  -0.771908  -0.0376343 -1.41023    0.964588    -0.398303  
C  2.06011   -0.0135929 -0.114643   1.56892   -0.178812     0.964061  
C  2.38986    1.25221    0.216575  -1.38977   -0.935203    -0.688962  
C  3.69163    1.88508    0.196792   1.26392   -0.230267     0.051596  
C  4.52914    1.94995   -0.932854  -0.624141  -0.322334     0.202685  
C  5.79465    2.47163   -0.856323   0.581895   0.206006     0.423057  
C  6.26319    2.95441    0.371846  -0.497123  -0.182532    -0.406098  
N  7.56774    3.51913    0.445154   0.938918   0.490244     0.15416   
O  8.50575    2.8555     0.0407073 -0.378867   0.0178087   -0.0987051 
O  7.68836    4.64224    0.909205  -0.310306  -0.464364    -0.0177209 
C  5.4549     2.9102     1.50191    0.285951   0.217008    -0.16704   
C  4.19619    2.36719    1.41895   -0.369819   0.0426247   -0.4658    
C -0.0971457 -0.316185  -1.00158   -0.297273  -0.0611137    0.293015  
C -1.37524   -0.804186  -1.08851   -0.104761  -0.338228     0.291096  
H -2.94768   -3.17783    1.57728   -0.369186   0.0859706    0.0474015 
H -3.6511    -4.20153    0.335177  -0.113034  -0.29641     -0.0545353 
H -4.62824   -2.90604    1.04788    0.21744    0.0956716   -0.170328  
H -4.87372   -1.50383   -1.14848    0.174615  -0.0936757    0.0366698 
H -3.40796   -1.3597    -2.14728   -0.359668  -0.377749     0.213491  
H -4.19209   -2.9339    -1.94831   -0.107698  -0.178975    -0.0873984 
H -1.1828    -3.09257    1.41474    0.231306   0.114804    -0.128756  
H  1.03617   -2.21394    1.55088    0.0792815  0.112314     0.0769974 
H  2.84343   -0.700236  -0.402055   0.699752   0.116599    -0.0131475 
H  1.6137     1.95028    0.485967  -0.369003  -0.0577889    0.362076  
H  4.18033    1.57804   -1.88572   -0.119195  -0.0193766    0.0713014 
H  6.44512    2.51256   -1.72212   -0.108476   0.000257166  0.10246   
H  5.84038    3.29132    2.43167    0.0112497  0.0374898    0.124425  
H  3.57635    2.33831    2.29987   -0.0683509 -0.0956995    0.0339585 
H  0.204287   0.465757  -1.68241    0.0332969  0.0214783   -0.00414413
H -2.03308   -0.378761  -1.82672    0.139867   0.113051    -0.0163872 
36
Energy=-233.455795736 Properties=species:S:1:pos:R:3:forces:R:3
C  3.54882    5.07432   1.35769    -0.0268107  -0.042119   0.226015   
N  2.17317    4.64757   1.39401     0.0303433   0.297153  -0.1094     
C  1.19796    5.51386   2.02137     0.201237    0.022661   0.00996502 
C  1.82417    3.40732   0.953193   -0.300374   -0.466511  -0.0204281  
C  2.78729    2.43756   0.615871   -0.102818   -0.0237725 -0.0954877  
C  2.42374    1.19339   0.146276   -0.270349   -0.0812648  0.157469   
C  1.07846    0.825793 -0.00283276  0.326071    0.265745   0.754737   
C  0.636299  -0.486699 -0.407352    0.265198   -1.12785   -0.545442   
C  1.30297   -1.65511  -0.302154    0.731424    1.33497   -0.196756   
C  0.985338  -2.97896  -0.803554   -1.5698     -0.787483  -0.3227     
C  1.36861   -3.51528  -2.04742     0.186614    0.785051   0.555836   
C  0.905682  -4.73288  -2.47485    -0.504597   -0.627327   0.146775   
C  0.0354763 -5.46112  -1.65424     0.505863    0.618786  -0.0126953  
N -0.424778  -6.73656  -2.0873     -0.410591   -1.16069   -0.279403   
O -1.1414    -6.78631  -3.07109     0.306978    0.24847    0.176823   
O -0.080955  -7.72278  -1.4545     -0.0865806   0.613474  -0.0367554  
C -0.353352  -4.95942  -0.417531    0.0498202  -0.471502  -0.245773   
C  0.100148  -3.72964  -0.0075657   0.419349    0.153304  -0.260454   
C  0.121676   1.78075   0.371013    0.119008   -0.135783  -0.375988   
C  0.470039   3.02672   0.82423     0.382264    0.053249  -0.0392973  
H  3.59547    6.13162   1.1119     -0.00600424  0.177669   0.0699015  
H  4.09278    4.53078   0.586943   -0.0599881   0.145352   0.000146939
H  4.0532     4.90245   2.31939    -0.0153957   0.0811268 -0.05823    
H  1.04192    5.24993   3.07815     0.0511125   0.0213852 -0.119245   
H  1.51873    6.55922   1.97125     0.0574262  -0.216428  -0.0355837  
H  0.2461     5.42249   1.50133     0.0416136   0.232371   0.0656911  
H  3.84404    2.646     0.718681   -0.159332   -0.0880428  0.0177938  
H  3.20684    0.485029 -0.0804139  -0.048132   -0.0368314 -0.0934471  
H -0.322903  -0.4745   -0.904797   -0.210107   -0.207256   0.0187202  
H  2.26946   -1.67426   0.175163    0.327616    0.337432   0.236241   
H  2.03733   -2.96178  -2.69114    -0.00626257  0.0980436  0.0868744  
H  1.19067   -5.14276  -3.4367     -0.00987214  0.0941564  0.127759   
H -1.02064   -5.54251   0.193235   -0.0771122  -0.0466581  0.109804   
H -0.205613  -3.34941   0.953153   -0.0356338   0.117223   0.0018084  
H -0.926661   1.54138   0.273445   -0.0509335  -0.0668553  0.0204643  
H -0.317944   3.72301   1.05435    -0.0512411  -0.111247   0.064262   
36
Energy=-233.690918568 Properties=species:S:1:pos:R:3:forces:R:3
C  2.15836    -4.80801   -2.88607  -0.0586884 -0.0546888  -0.138498  
N  1.46184    -3.61298   -3.28943  -0.248591   0.265088    0.0575889 
C  0.901459   -3.54458   -4.62224   0.0984582 -0.0703896   0.0567969 
C  1.43019    -2.52939   -2.46532  -0.0338039  0.480491    0.160255  
C  2.2115     -2.4586    -1.2964   -0.0619364  0.0648238  -0.0157213 
C  2.15313    -1.36784   -0.455284 -0.280881   0.250911    0.0490386 
C  1.32666    -0.268434  -0.729891 -0.140432  -0.599944   -0.239167  
C  1.13729     0.888805   0.113253  0.256851   0.434661    0.940473  
C  1.08842     0.916774   1.46141  -0.307605  -0.57854    -0.746112  
C  0.926037    2.06429    2.32741   0.302752   0.990556    0.0711448 
C -0.0250129   3.08103    2.11891   0.232717  -0.470872   -0.343325  
C -0.071107    4.19282    2.91975   0.322628   0.400557    0.419025  
C  0.845536    4.31801    3.97098  -0.327318  -0.2452     -0.414833  
N  0.780808    5.45996    4.81826   0.0122331  0.806066    0.41315   
O  0.814319    5.2856     6.02339   0.141833  -0.20206    -0.242743  
O  0.694687    6.56226    4.29982  -0.112213  -0.472772   -0.0635273 
C  1.79044     3.32565    4.20493  -0.179806   0.206274    0.171776  
C  1.84111     2.2255     3.38446  -0.457881  -0.231867   -0.150493  
C  0.579125   -0.325699  -1.91523   0.172175   0.0566988   0.104821  
C  0.616233   -1.4111    -2.75175   0.194879  -0.247091    0.209006  
H  3.19164    -4.74682   -3.2163    0.413406  -0.140961    0.0399976 
H  1.71198    -5.68324   -3.35519  -0.147486   0.00708144 -0.051697  
H  2.13331    -4.9526    -1.79645  -0.13127    0.0877062  -0.433122  
H  0.621151   -2.51447   -4.88888   0.305551  -0.569935    0.0600391 
H  1.61833    -3.90951   -5.36459   0.0363252  0.00918446  0.098761  
H  0.00947999 -4.16636   -4.67308  -0.203708  -0.119586   -0.12093   
H  2.88263    -3.2638    -1.02811  -0.046283   0.160586   -0.0818173 
H  2.78832    -1.36281    0.418167 -0.0574733  0.0820467   0.0707403 
H  1.0893      1.82078   -0.431537 -0.19401    0.194701    0.0262068 
H  1.11603    -0.0088986  2.01339   0.301459  -0.321796   -0.0392707 
H -0.735962    2.99762    1.30927   0.052644  -0.135145   -0.00448653
H -0.795231    4.98192    2.75439   0.0825382 -0.120293    0.0280219 
H  2.48026     3.4473     5.02204   0.0936457 -0.00700196  0.0896795 
H  2.57615     1.46082    3.57424   0.0675756 -0.0526895  -0.0793092 
H -0.0710696   0.49855   -2.16759  -0.0150603  0.0611774   0.0168457 
H -0.0151753  -1.4033    -3.6235   -0.0832231  0.0822216   0.0816863 
36
Energy=-233.183819151 Properties=species:S:1:pos:R:3:forces:R:3
C  6.30145  -0.180005  -2.70483   0.175677  -0.0258199   0.0440611 
N  5.93028  -0.0791289 -1.31632  -0.110637   0.0131907   0.0743486 
C  6.97589   0.0378291 -0.32229   0.0808036  0.0160332  -0.338125  
C  4.62554  -0.204749  -0.947272 -0.506716  -0.109184    0.325717  
C  3.62974  -0.611862  -1.85527  -0.0415185  0.0240879   0.336962  
C  2.30743  -0.711387  -1.47812  -0.527229   0.113126    0.530331  
C  1.89087  -0.428898  -0.168976  1.12078    0.947401    0.00542901
C  0.552548 -0.377769   0.394523 -1.72769   -0.35254    -0.490455  
C -0.413875  0.553139   0.252646  0.384982   0.999359   -1.03933   
C -1.82408   0.578347   0.610332  0.190069  -1.44475     1.32428   
C -2.83761   1.48709    0.251619  1.01822    0.0370215  -0.238685  
C -4.11499   1.36092    0.733203 -0.306691  -0.399164    0.243184  
C -4.41937   0.302324   1.59791   0.137553   0.301273   -0.373797  
N -5.75183   0.15699    2.07703  -0.597665  -0.127331    0.404865  
O -6.66567   0.50723    1.35172   0.255885   0.100968   -0.0136313 
O -5.91936  -0.311636   3.1922    0.264769   0.012015   -0.320748  
C -3.44018  -0.614466   1.96264  -0.150017   0.0407156   0.239135  
C -2.1589   -0.467435   1.49063  -0.670415   0.0428439  -0.0770697 
C  2.89143  -0.061264   0.742538 -0.0591978 -0.0601461  -0.198886  
C  4.20716   0.0567088  0.376269  0.0287273 -0.104911   -0.465918  
H  6.9962   -1.00596   -2.8297    0.150962  -0.255762   -0.171687  
H  6.80499   0.728548  -3.03093   0.0888196  0.211216   -0.0200398 
H  5.42765  -0.339334  -3.35283   0.64634    0.156227    0.328241  
H  7.66705  -0.817656  -0.357318 -0.140427   0.100398   -0.123642  
H  7.55432   0.954372  -0.475715  0.0138274 -0.022411   -0.0529125 
H  6.52915   0.0768831  0.669544  0.367624  -0.0833581  -0.219904  
H  3.8797   -0.859489  -2.87847  -0.262676  -0.0606291   0.228258  
H  1.59089  -1.04495   -2.21413  -0.127908   0.0805903   0.0305742 
H  0.320357 -1.29873    0.909878 -0.161483  -0.182343    0.205988  
H -0.186934  1.48334   -0.242869  0.613454   0.144911   -0.458446  
H -2.61476   2.30992   -0.412615  0.124147  -0.00800198 -0.0181848 
H -4.89416   2.06555    0.467154  0.124534  -0.113275    0.00924248
H -3.70371  -1.41975    2.62625  -0.0557443 -0.0979037   0.0970582 
H -1.40681  -1.18365    1.77776  -0.104064   0.0562209   0.060674  
H  2.61705   0.165284   1.76196  -0.0515241  0.00949491  0.0345221 
H  4.91469   0.382865   1.11904  -0.185579   0.0404331   0.098598  
36
Energy=-233.841642523 Properties=species:S:1:pos:R:3:forces:R:3
C  1.80757   5.71258  -0.300476   -0.118469   0.192675    0.0130489 
N  0.630122  4.89754  -0.459544   -0.161354   0.0265816  -0.140244  
C -0.655155  5.55345  -0.573116    0.0878819 -0.0377489  -0.125185  
C  0.715122  3.53976  -0.400139   -0.109637  -0.309578    0.033729  
C  1.89491   2.8833   -0.00141566  0.0404169 -0.208597   -0.063099  
C  1.97866   1.50759   0.0309315  -0.158692   0.0990926   0.120161  
C  0.889562  0.694295 -0.314885    0.108451   0.129787    0.381008  
C  0.90083  -0.745537 -0.238676    0.341611  -0.536945   -0.230447  
C  1.78726  -1.52495   0.415117    0.996498   0.13323     1.2065    
C  1.89828  -2.96636   0.577908   -1.11687   -0.0678426  -1.40766   
C  2.57182  -3.72167   1.55647     0.0497651  0.886751   -0.0798889 
C  2.58209  -5.09213   1.52093    -0.199171  -0.272703   -0.233284  
C  1.90419  -5.75552   0.490706    0.154295   0.0972394   0.417303  
N  1.89343  -7.17872   0.468333    0.0475898 -0.407683    0.0675574 
O  1.63441  -7.73627  -0.583289   -0.0745552  0.133097   -0.0296655 
O  2.14437  -7.77662   1.50314     0.0286348  0.247199   -0.118531  
C  1.22404  -5.03521  -0.484437    0.0711794 -0.0994851  -0.163925  
C  1.23683  -3.66233  -0.451073   -0.0763349 -0.64577     0.240431  
C -0.295923  1.35209  -0.674121    0.16316   -0.132157   -0.208584  
C -0.38737   2.71892  -0.725545    0.239806   0.164377    0.00863819
H  2.68491   5.14328  -0.594863    0.0113519  0.188156   -0.214199  
H  1.92874   5.99073   0.745141    0.0944886  0.187119    0.259255  
H  1.75607   6.63472  -0.896967   -0.133055  -0.344367    0.0569293 
H -0.975048  5.63373  -1.62288     0.048532  -0.00173514  0.124092  
H -1.42123   4.99981  -0.0210488   0.14013    0.114974   -0.0184536 
H -0.59128   6.55716  -0.156781    0.0542028 -9.0128e-05  0.0117874 
H  2.77082   3.44639   0.292608   -0.13443   -0.119622    0.0122002 
H  2.90467   1.06066   0.361357   -0.0131663 -0.0468821  -0.0870772 
H  0.123944 -1.215    -0.824953   -0.272037  -0.0423437   0.166661  
H  2.57772  -1.06613   0.986927    0.0558982  0.630725    0.202273  
H  3.10112  -3.22153   2.35499    -0.0214692  0.122303   -0.0190922 
H  3.10906  -5.67541   2.26691    -0.100411   0.0978269  -0.098107  
H  0.709259 -5.57186  -1.26246    -0.0577895 -0.0947782  -0.0924533 
H  0.705803 -3.11245  -1.21047     0.0801089 -0.066242   -0.0166935 
H -1.16055   0.766201 -0.947949   -0.041532  -0.0590817   0.02407   
H -1.31688   3.15475  -1.04918    -0.0250312  0.0425175   0.00094577
36
Energy=-233.633235766 Properties=species:S:1:pos:R:3:forces:R:3
C  2.57639   -2.7505    -4.88984   -0.0491939  -0.0823845  -0.0764492  
N  1.44165   -2.82012   -4.0047    -0.196253   -0.244912   -0.0857701  
C  0.265516  -3.54464   -4.43698    0.182494   -0.0128251  -0.14614    
C  1.44458   -2.12677   -2.8327    -0.175675    0.279517    0.458012   
C  2.44533   -1.18543   -2.52579    0.0105173  -0.259645   -0.000823679
C  2.45336   -0.507247  -1.32552   -0.443871    0.229871    0.332467   
C  1.45751   -0.70811   -0.358514  -0.675062    0.247226   -1.35992    
C  1.26938    0.0606837  0.857189   0.836731    0.607132    0.868493   
C  1.02086    1.37247    1.05253    0.522035   -0.694328   -0.529789   
C  1.0074     2.07338    2.31612   -0.417281   -0.0414885   0.510172   
C  1.58797    1.56131    3.49189   -0.0725728  -0.178032   -0.387303   
C  1.50673    2.23604    4.68255   -0.306274    0.355393    0.309641   
C  0.834836   3.46379    4.72942    0.277918   -0.376734   -0.18534    
N  0.77274    4.17601    5.96028   -0.0563675   0.531917    0.642838   
O  0.523737   3.55032    6.97534    0.154911   -0.121927   -0.254492   
O  0.971864   5.38074    5.94403   -0.151717   -0.354864   -0.269903   
C  0.258987   3.99705    3.58209    0.116325    0.0934934   0.220983   
C  0.328669   3.3035     2.39879    0.363834   -0.247119   -0.107434   
C  0.440908  -1.61788   -0.684012   0.335922   -0.056391    0.233194   
C  0.430085  -2.31022   -1.86714    0.420983   -0.0530454  -0.210726   
H  2.60756   -1.76805   -5.35276    0.225764    0.271114   -0.217314   
H  2.48091   -3.48831   -5.68475   -0.0707979  -0.0780223   0.096497   
H  3.524     -2.93414   -4.36343   -0.2882      0.0265679  -0.028205   
H  0.0506738 -3.37201   -5.50227    0.182406    0.0476395   0.25347    
H  0.396295  -4.6203    -4.28197   -0.0227536  -0.0633734  -0.040938   
H -0.59512   -3.21721   -3.85653    0.013606   -0.0152705  -0.278163   
H  3.2378    -0.968722  -3.2299    -0.107392   -0.0905515   0.0781224  
H  3.23741    0.215235  -1.15322   -0.00744672  0.025803    0.12648    
H  1.47019   -0.567029   1.71353   -0.273977    0.0132816   0.461324   
H  0.838552   2.01093    0.20315   -0.0948616  -0.0259116  -0.251083   
H  2.10668    0.613487   3.46948    0.00999629  0.0673142  -0.0884854  
H  1.9434     1.83856    5.59124   -0.0440867   0.0603602  -0.127991   
H -0.248396   4.94395    3.64734   -0.0579197   0.113439   -0.0125325  
H -0.11956    3.72527    1.51435   -0.0672319  -0.0406024  -0.0751653  
H -0.347086  -1.80408    0.0302835 -0.0555121   0.0756874   0.0433855  
H -0.35966   -3.02274   -2.03237   -0.0189971  -0.00832966  0.0988838  
36
Energy=-233.255454252 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85053    0.468482  -1.2583    0.120352   0.017739   -0.0864953 
N  5.65368    0.324618  -2.04744   0.100053   0.00289516  0.175819  
C  5.77403    0.207401  -3.4851    0.0893051  0.0479651   0.133213  
C  4.43058    0.411391  -1.45513  -0.609139   0.0804031   0.11398   
C  4.2777     0.819253  -0.116441 -0.212265  -0.02594    -0.238276  
C  3.03699    0.879344   0.48162  -0.876466  -0.0260271  -0.0389733 
C  1.86518    0.55402   -0.217088  0.740076  -1.12473    -1.13932   
C  0.478313   0.454083   0.217759 -1.10657    0.305929    1.65895   
C -0.22957   -0.580696   0.716584  1.58855   -0.361453    0.276103  
C -1.51878   -0.624377   1.38568  -1.11785    1.1204     -0.789315  
C -1.86699   -1.19837    2.62302   0.853877  -0.092382   -0.539003  
C -3.14741   -1.13045    3.10825  -0.468877   0.098104   -0.193802  
C -4.12984   -0.472016   2.35839   0.373136  -0.111443    0.228048  
N -5.45313   -0.379703   2.87462  -0.609298   0.121994    0.0873281 
O -5.76205   -1.10915    3.80001   0.159262   0.0539123  -0.0742825 
O -6.21866    0.425519   2.36782   0.306859  -0.190202    0.00905996
C -3.81246    0.110788   1.13693  -0.249763  -0.0181304   0.0557246 
C -2.5314     0.0196219  0.650459 -0.139781   0.0827976   0.438944  
C  2.01794    0.185629  -1.56174   0.216173  -0.074177    0.211761  
C  3.24712    0.106674  -2.16347   0.53772    0.126383    0.0497034 
H  7.34315    1.39977   -1.52383   0.237843   0.304505    0.109285  
H  7.54385   -0.344409  -1.46781   0.0591054 -0.186336   -0.0462818 
H  6.63501    0.466206  -0.180182  0.204002  -0.110633   -0.633321  
H  5.19874    0.988863  -4.0039    0.117745  -0.0998763   0.175749  
H  6.82076    0.287235  -3.79518  -0.192378   0.0183699   0.21333   
H  5.39625   -0.76314   -3.80158   0.0104965 -0.164218   -0.189661  
H  5.13624    1.09865    0.479864 -0.307918   0.0497668  -0.0172556 
H  2.98057    1.21555    1.50641  -0.105957  -0.0888848   0.0778753 
H  0.0334146  1.43883    0.213757 -0.493531   0.231106    0.270907  
H  0.197868  -1.5704     0.707281  0.669487  -0.187147    0.0592973 
H -1.11862   -1.71174    3.20981   0.108419   0.0508379  -0.0657768 
H -3.42023   -1.58104    4.0553    0.0577935  0.0938817  -0.131392  
H -4.58725    0.612946   0.583898 -0.114512   0.0553053  -0.0578683 
H -2.29441    0.47549   -0.296676  0.047774  -0.0449362  -0.0404961 
H  1.14298   -0.0731491 -2.13906  -0.0508353 -0.00954734  0.00577966
H  3.29208   -0.222503  -3.18734   0.0571141  0.0537691  -0.0693409 
36
Energy=-233.161114228 Properties=species:S:1:pos:R:3:forces:R:3
C  6.80235   -0.167558 -1.17882   -1.18671    0.0394321 -0.169752  
N  6.11748   -0.110827  0.0994539  3.11845    0.726118  -0.0648278 
C  6.96357   -0.808037  1.0601    -2.08602   -0.955613   0.701598  
C  4.75819   -0.158765  0.143251  -2.41161   -0.453775  -0.0893687 
C  3.97161    1.01214  -0.0589649  0.787773   0.0273258  0.63372   
C  2.58076    1.01271  -0.0763244  1.39297    0.130282   0.340978  
C  1.88746   -0.170377  0.127174   0.611783  -0.0993557 -0.452251  
C  0.477685  -0.281675  0.0784842 -1.59323   -0.0352282 -0.364584  
C -0.429277   0.717777 -0.0638059  0.346425  -0.0737058  0.194182  
C -1.86641    0.553872 -0.0706875  0.584596   1.31265    0.0684245 
C -2.4708    -0.654768 -0.253683  -1.24878   -1.77394   -0.364764  
C -3.85831   -0.781147 -0.301131   0.084644   0.210093   0.172606  
C -4.6477     0.357311 -0.0823736  0.773771  -0.227323  -0.391715  
N -6.04828    0.236226 -0.164604  -0.825723  -1.22226   -0.137243  
O -6.54163   -0.886332 -0.260901   0.567442   0.256565   0.0824389 
O -6.73263    1.22711  -0.158758  -0.202168   1.06046    0.104262  
C -4.04677    1.60883   0.106743   0.174374  -0.486169  -0.12859   
C -2.67856    1.69859   0.0843229 -0.0774551 -0.666582   0.367105  
C  2.65236   -1.32964   0.269032   0.292041   0.164402   0.43113   
C  4.02326   -1.35946   0.343354   0.167838   0.763912  -0.69554   
H  6.7461    -1.18471  -1.57964    0.287087  -0.179354  -0.0995512 
H  7.82628    0.178504 -1.14978    0.0204227  0.0982904  0.2351    
H  6.21315    0.449322 -1.81444   -0.192375   0.658197  -1.00386   
H  6.33096   -1.63629   1.40005    0.592509  -0.69703    0.125772  
H  7.90999   -1.15115   0.663138  -0.166463   0.117395   0.00928815
H  7.06264   -0.232581  1.96057    0.540155   0.720639   0.316754  
H  4.53167    1.9601   -0.0163093 -0.413632  -0.470795  -0.508797  
H  2.07009    1.94371  -0.175704  -0.184507   0.354709  -0.0915321 
H  0.0739437 -1.30045   0.0908713  0.305715   0.300152   0.246614  
H -0.10178    1.74987  -0.131859   0.0549711 -0.11977    0.110601  
H -1.8585    -1.54175  -0.387175  -0.239861   0.104081  -0.0582959 
H -4.38582   -1.7188   -0.505393   0.443086   0.342543   0.16886   
H -4.64533    2.4813    0.243389  -0.334717   0.265199   0.0957116 
H -2.20532    2.61382   0.33613    0.261895   0.69792   -0.130234  
H  2.1195    -2.23207   0.392291  -0.421485  -0.945694   0.0599348 
H  4.50441   -2.32491   0.362873   0.176803   0.0562307  0.285825  
36
Energy=-232.091960659 Properties=species:S:1:pos:R:3:forces:R:3
C  2.1606     -4.80431   2.66805   0.574159    0.921946  -0.705928 
N  1.45276    -3.68285   3.25868   0.596892   -1.5674     1.98291  
C  0.442169   -4.21719   4.1641   -1.26851     0.786521  -1.70929  
C  1.24425    -2.56315   2.51391  -0.728381    2.11153   -1.6712   
C  2.23993    -1.54885   2.41171  -0.456042   -0.3733     1.27214  
C  2.10195    -0.409947  1.62519  -0.00106617 -0.957553   0.912297 
C  0.937981   -0.209126  0.899516  1.87585    -1.3454    -2.02434  
C  0.943962    0.674026 -0.294253 -1.03082     1.90286    0.0864692
C  1.72042     1.07768  -1.33151  -0.207381   -2.12313    1.55935  
C  1.47643     2.15788  -2.27107  -0.0790355   1.34057    1.28666  
C  1.0018      2.06095  -3.54579  -0.347944   -0.322678  -1.5126   
C  0.814766    3.18685  -4.34627   0.16768     0.395991   0.19592  
C  1.05468     4.45415  -3.79541   0.404074   -1.16461    0.110412 
N  0.891859    5.58619  -4.61705   0.235621    0.582945  -1.61282  
O  1.11032     5.48152  -5.82292  -0.135764   -0.517586   0.697394 
O  0.568799    6.63622  -4.12381  -0.19699     0.514065   0.80901  
C  1.54342     4.57591  -2.48793  -0.240276   -0.201263  -0.543032 
C  1.77238     3.43898  -1.75612  -0.78235    -0.264304  -0.439335 
C -0.0170095  -1.2262    0.950874 -0.087009    0.53055    0.428167 
C  0.0631659  -2.33621   1.75537   1.07572    -0.119055   0.196703 
H  2.27687    -4.65865   1.58931  -0.171094   -0.183389  -0.0175499
H  1.72796    -5.77199   2.88124  -0.219677    0.0184188 -0.0462041
H  3.12984    -4.72089   3.09855   1.23812    -0.620893   0.23665  
H -0.360843   -4.49787   3.47261  -0.549406   -0.957593   0.369554 
H  0.777103   -5.05294   4.76439   0.196518    0.249144  -0.0565216
H -0.0315945  -3.44348   4.73744   0.299451    0.491895   0.724338 
H  3.0593     -1.62789   3.14417  -0.172046   -0.0506168 -0.776537 
H  2.87189     0.327546  1.65213   0.365616    0.289844  -0.154161 
H  0.00653808  1.22357  -0.151811 -0.0706164   0.382089  -0.728693 
H  2.64064     0.552339 -1.56455   0.116891   -0.179367   0.233329 
H  0.782139    1.08105  -3.95934  -0.00543679  0.126959   0.0323582
H  0.494018    3.15346  -5.39278   0.0534237  -0.215257   0.553718 
H  1.75526     5.53731  -2.07686   0.00533912  0.445261   0.0796287
H  2.03437     3.51471  -0.731115  0.469027    0.0741367  0.564045 
H -0.887612   -1.08301   0.372036 -0.831327   -0.0168493 -0.672558 
H -0.694216   -3.09587   1.64019  -0.0932076   0.0155229  0.339704 
36
Energy=-231.458893721 Properties=species:S:1:pos:R:3:forces:R:3
C  4.80115   -2.23212    4.00079   -0.529808   0.219697    0.0697708 
N  4.41678   -0.885135   3.61927    2.81185    0.105258    1.54585   
C  4.32534   -0.0638428  4.82038   -2.06288    0.219449   -0.852158  
C  3.59836   -0.709883   2.54626   -1.7871     0.314153   -1.96974   
C  4.11164   -0.721666   1.21696    0.286216   0.475333    1.11925   
C  3.31608   -0.599285   0.0825507 -0.39026    0.437205    0.0352583 
C  1.94547   -0.438917   0.214726  -2.2948     0.734605    1.38415   
C  0.621653  -0.175541  -0.511634   2.1729    -0.418092   -3.55082   
C  0.256706   0.933291  -1.20376    1.13793    1.02617     0.3544    
C -0.613215   1.10962   -2.35944   -1.27069   -2.56964     1.60702   
C -0.671653   2.13537   -3.2561     0.0797078  1.47009    -0.72198   
C -1.6283     2.1699    -4.26952   -0.0674905 -0.533563   -0.134269  
C -2.50398    1.08318   -4.40851    0.541313   0.452139    0.81225   
N -3.49675    1.13573   -5.40587   -0.106893   0.548815   -1.72697   
O -3.20744    1.61633   -6.50046    0.340198  -0.0582332   0.724581  
O -4.60511    0.728528  -5.16933   -0.564674  -0.559077    0.637757  
C -2.46124    0.0195712 -3.49742    0.0765297  0.488975   -0.0726677 
C -1.545      0.055207  -2.47771    0.0683203  0.219501   -1.19207   
C  1.4305    -0.483658   1.51161    1.05671    0.115165    0.992873  
C  2.18954   -0.550352   2.65405    0.889433  -0.827556   -0.0622187 
H  4.73677   -2.30836    5.09095    0.252956  -0.235123   -0.241413  
H  5.77173   -2.55373    3.64923    0.295752   0.0854875  -0.124284  
H  4.0315    -2.84803    3.60078   -0.409417  -1.20136    -0.393045  
H  3.25685   -0.109197   5.06125   -0.123189  -0.0176552   1.06807   
H  4.94523   -0.401604   5.64054    0.0524261  0.118695   -0.287613  
H  4.44837    0.97804    4.59422    0.724952   0.556211   -0.186087  
H  5.20845   -0.646853   1.14269   -0.665691  -0.510835   -0.193836  
H  3.78871   -0.55934   -0.872677   0.180591  -0.00897602 -0.487831  
H  0.225664  -1.12746   -0.883253  -0.108316   0.160593    0.356922  
H  0.64615    1.90674   -0.924784   0.676644  -0.1128      0.233535  
H  0.0304662  2.95937   -3.16934   -0.11343   -0.0324214  -0.00560579
H -1.75172    2.99961   -4.97347    0.327394  -0.337665    0.397044  
H -3.1461    -0.793941  -3.58296   -0.322502  -0.28809    -0.161982  
H -1.42299   -0.789409  -1.84783   -0.313308  -0.358826    0.462109  
H  0.383351  -0.392592   1.60481   -1.00038    0.0248939   0.369668  
H  1.67334   -0.669664   3.59388    0.159002   0.297486    0.194085  
36
Energy=-231.07486325 Properties=species:S:1:pos:R:3:forces:R:3
C  1.83612   -3.36936   -4.39904     0.623178   0.703187   1.10177    
N  0.903822  -3.66391   -3.32607    -0.862042  -1.74193   -1.19882    
C -0.320604  -4.26673   -3.85015     0.718573   1.10901   -1.27141    
C  0.825797  -2.82213   -2.25967    -0.0804201  2.02478    2.18336    
C  1.7269    -2.9366    -1.1617     -0.928948  -1.09059   -0.306857   
C  1.72657   -2.07311   -0.0712137  -0.194041  -0.625297  -0.550439   
C  0.801791  -1.04236   -0.00726495  2.44768    2.83324   -2.16462    
C  1.07822    0.319145   0.676404   -1.24678   -0.786708   2.23376    
C  1.81321    1.45387    0.7944      1.01501   -1.23845   -1.85632    
C  1.86736    2.49705    1.81182    -2.81668   -1.4956     0.747588   
C  2.91892    3.28697    2.17213     1.3477     0.613251   0.0751746  
C  2.85015    4.14396    3.2695     -0.602795   0.0793184  0.264166   
C  1.64096    4.24417    3.973       0.662548  -1.09297   -0.977783   
N  1.59534    5.09245    5.09624     0.074079   0.285668   2.32767    
O  2.04038    4.67946    6.16591    -0.0395042 -0.196018  -1.04396    
O  1.09659    6.18438    5.00055    -0.323248   0.48251   -0.609239   
C  0.548652   3.44089    3.61974     0.549033   0.380511   0.073137   
C  0.67926    2.56599    2.57186     0.458349   0.991954   0.000673013
C -0.045864  -0.890584  -1.10615    -0.273144  -0.567075   0.288618   
C -0.108151  -1.75349   -2.17258     0.914637  -0.57608   -0.0297995  
H  2.11384   -2.31056   -4.38388    -0.109814   0.0911449 -0.217398   
H  1.49459   -3.66355   -5.38181     0.0433453  0.0807702 -0.0182324  
H  2.7016    -3.92107   -4.11922     1.23042   -0.494286  -0.350017   
H -0.0786302 -4.24346   -4.91911    -0.812338  -1.03208   -0.0184651  
H -0.559018  -5.26437   -3.50536     0.149136   0.037488   0.288197   
H -1.15261   -3.59028   -3.80562    -0.812897   0.125581   0.657759   
H  2.31061   -3.8708    -1.1363      0.049352   0.804867  -0.0683916  
H  2.39724   -2.26616    0.735239    0.419823   0.0893122  0.30715    
H  0.310883   0.160323   1.44258     0.0520184  0.850351   0.745468   
H  2.55992    1.70365    0.0479892   0.239386  -0.566159  -0.399301   
H  3.84332    3.23489    1.60446    -0.0528389  0.0103997  0.100154   
H  3.68662    4.75078    3.63182    -0.258688  -0.356065  -0.472068   
H -0.362578   3.49341    4.17205    -0.355342   0.125      0.252415   
H -0.167797   2.03321    2.22021    -0.462031  -0.452674   0.0616985  
H -0.726859  -0.0854807 -1.06666    -0.581994   0.877872  -0.155956   
H -0.740232  -1.48069   -3.00326    -0.180729  -0.284223   0.000341856
36
Energy=-232.244334724 Properties=species:S:1:pos:R:3:forces:R:3
C -0.16899  -1.15301     5.51819  -1.07405    0.168139  -1.1056   
N  0.556082 -1.88475     4.49481   0.381799  -0.500473   2.20227  
C  1.68539  -2.52316     5.16191   0.287315  -0.494835  -2.34494  
C  0.675387 -1.33174     3.25714   0.542106   1.52697   -2.49322  
C -0.349783 -1.48363     2.27909   0.54535   -0.732195   0.853367 
C -0.304655 -0.898353    1.01806   0.466495  -0.327274  -0.0128956
C  0.790591 -0.131493    0.651827  1.79665    0.374935   0.371964 
C  1.35289   0.54383    -0.544201 -2.74191   -0.011321  -2.05436  
C  1.43694  -0.00265723 -1.78356  -0.0767418 -1.407     -0.189565 
C  1.55232   0.58151    -3.11472   0.298975   2.35438    2.18909  
C  1.86617  -0.0185691  -4.29835   0.489167  -0.988355  -1.32726  
C  2.05469   0.718134   -5.46674  -0.316377   0.271637   0.136882 
C  1.84386   2.10429    -5.43215   0.314187  -0.715815   0.583348 
N  2.06949   2.85356    -6.60294   0.110131  -0.406674  -1.54162  
O  2.10815   2.26658    -7.6831   -0.0924036 -0.150383   0.672262 
O  2.23732   4.04357    -6.52588  -0.0122793  0.898735   0.52449  
C  1.52164   2.7407     -4.22619   0.135644  -0.389436  -0.155184 
C  1.40663   1.98579    -3.08713  -0.381291  -0.0866098 -1.12517  
C  1.77111   0.0676794   1.62548  -0.121661  -0.681218   0.821196 
C  1.78434  -0.535823    2.85892  -1.07121    0.0749792  0.424053 
H -0.702738 -0.3051      5.07707   0.174561   0.0531699  0.110592 
H  0.427316 -0.835288    6.36229   0.261822   0.150776   0.0118951
H -0.904764 -1.85951     5.8202   -0.906655  -0.369667   0.977046 
H  2.32056  -2.85186     4.33109   0.577464   0.233824   0.227884 
H  2.22681  -1.91846     5.8776    0.0565756  0.122816   0.0852517
H  1.35479  -3.46274     5.56155  -0.386783  -0.253853   0.839503 
H -1.10411  -2.25187     2.51341   0.0835769  0.836996  -0.130541 
H -1.08756  -1.11173     0.325985 -0.360906  -0.0356429 -0.354891 
H  1.30298   1.63782    -0.502446  0.445716  -0.39307    0.390225 
H  1.443    -1.08038    -1.90839  -0.203445  -0.283848   0.59999  
H  1.99399  -1.09654    -4.33165   0.0608313  0.101619  -0.0207067
H  2.36571   0.28741    -6.4243   -0.236241  -0.0110626  0.5536   
H  1.39025   3.79883    -4.1911   -0.0675744  0.436859  -0.139797 
H  1.05497   2.43188    -2.19139   0.0573686  0.443255   0.398282 
H  2.58752   0.677885    1.35229   0.843578   0.584897  -0.0835357
H  2.54803  -0.232928    3.55822   0.120218  -0.395252   0.106095 
36
Energy=-229.622722438 Properties=species:S:1:pos:R:3:forces:R:3
C -3.97351  -1.51963   -1.70969   -0.267908    0.56221    1.24719   
N -3.45655  -0.162037  -1.71749   -2.54457    -0.720553  -0.331513  
C -3.76925   0.438347  -3.00852    2.38853     0.296853   0.0185469 
C -2.2886    0.0722261 -1.05954    2.69314     0.418326   0.976237  
C -2.26939   0.324313   0.342854  -0.538221    0.74556   -0.981378  
C -1.10281   0.518788   1.07499    0.354757   -0.0111609  0.00579598
C  0.126665  0.488824   0.435258   3.09616    -3.16062   -3.49289   
C  1.73184   0.016084   0.544487  -0.900239    2.94363    4.47979   
C  2.97416  -0.126249   0.0171208 -3.04691     0.629186  -1.11961   
C  4.25199   0.0794318  0.674623  -0.0514807  -1.87315    1.44145   
C  5.01509   1.20952    0.661956   0.652818    1.23902   -0.378174  
C  6.23121   1.28084    1.33973    0.12261    -0.425469   0.455363  
C  6.63936   0.18305    2.11133   -0.85918     0.207431  -1.09778   
N  7.88694   0.262422   2.76       1.73134    -1.23939    0.535568  
O  8.7278   -0.601203   2.51523   -0.86076     0.240225  -0.208951  
O  8.09787   1.13933    3.55797   -0.348384    0.851209   0.174274  
C  5.87047  -0.987983   2.13735    0.429158    0.546701  -0.255976  
C  4.71146  -1.03766    1.40604    0.00139534  0.924599   0.289484  
C  0.11783   0.185988  -0.927571  -1.8329      0.688941  -1.23138   
C -1.01471   0.040466  -1.69043   -0.938289   -0.362946   0.398735  
H -4.11044  -1.8593    -0.678046   0.291235   -0.129133  -0.0878766 
H -3.41325  -2.24551   -2.28263    0.402687   -0.171155  -0.1772    
H -4.94432  -1.381     -2.12203   -0.949066   -0.572883  -0.300418  
H -2.80223   0.432703  -3.52485   -0.212423   -0.186503  -0.996247  
H -4.53659  -0.0788684 -3.56948    0.095389    0.11705    0.172174  
H -3.95098   1.49136   -2.90877   -0.70547     0.528649   0.318486  
H -3.25325   0.5428     0.788261   0.664709   -0.473502   0.0209257 
H -1.18233   0.760092   2.11079   -0.0186722  -0.0318054  0.576985  
H  1.68672   0.339359   1.59068    1.65832    -0.493842   0.703721  
H  3.09935  -0.397874  -1.02578   -0.103704    0.0506249 -0.270681  
H  4.68036   2.07196    0.0930637  0.0648579  -0.0832736  0.068729  
H  6.90499   2.14354    1.30904   -0.573737   -0.241203  -0.0704848 
H  6.19381  -1.83514    2.69941    0.194539   -0.272834   0.288152  
H  4.06206  -1.87079    1.50185   -0.256022   -0.65831   -0.132182  
H  1.05823   0.133416  -1.40337    0.393994   -0.0949458 -0.842704  
H -0.893677 -0.281684  -2.71295   -0.227702    0.212477  -0.19615   
36
Energy=-230.223810892 Properties=species:S:1:pos:R:3:forces:R:3
C  6.84554  -0.843662   0.857349   0.441892   0.449053   -0.598692 
N  6.14571   0.0858153 -0.0126513  2.20032   -0.827271   -1.35613  
C  6.76322   1.40443    0.0623989 -1.9667     0.124556    0.994971 
C  4.80493  -0.0880309 -0.167497  -2.7564    -0.114258   -0.0439289
C  4.28625  -1.04473   -1.08745    0.756914   0.951012   -0.0217047
C  2.9287   -1.30077   -1.24953   -0.528755   0.240542    0.0664784
C  1.99896  -0.593335  -0.503272  -1.7827     2.93231     3.12558  
C  0.501065 -0.337418   0.0748555 -0.668966  -3.75259    -4.35327  
C -0.480967  0.587411  -0.0735914  1.42638    1.20728    -0.744292 
C -1.92528   0.442866  -0.196658   0.78479   -2.40585     2.15388  
C -2.82609   1.23949   -0.839711  -0.658402   1.27416    -0.612448 
C -4.19477   0.977341  -0.802282  -0.147925  -0.6576      0.0813086
C -4.64316  -0.177447  -0.144635   1.15982    0.732163    0.144812 
N -6.02878  -0.416883  -0.0677708 -1.78331   -0.535371   -1.23086  
O -6.63824  -0.663945  -1.10716    0.808301   0.286246    0.308627 
O -6.59178  -0.362849   0.9954     0.25489    0.0198924   0.882636 
C -3.73433  -1.00893    0.523083  -0.238004   0.518447   -0.195675 
C -2.40299  -0.680269   0.513513  -0.75892    0.00678119 -0.895439 
C  2.50306   0.304198   0.439817   2.10379    0.732703   -0.251069 
C  3.83122   0.619289   0.589749   0.859305  -0.920933    0.0161872
H  7.8797   -0.917929   0.506035  -0.0690801 -0.324834   -0.0473885
H  6.40799  -1.82527    0.975847  -0.256341   0.0382047  -0.291823 
H  6.87005  -0.326464   1.78666    0.194396  -0.0670068   1.51097  
H  6.1857    1.89309    0.855776   0.666165   0.627617    0.61136  
H  7.82371   1.38916    0.277225  -0.136192  -0.186137   -0.138774 
H  6.50934   2.0079    -0.788002   0.27072   -0.0701948  -0.867348 
H  5.02117  -1.44421   -1.80468   -0.556537  -0.2099      0.609409 
H  2.62408  -1.99179   -2.00261   -0.181708  -0.383303   -0.339345 
H  0.178727 -1.38481    0.0862274 -0.710861   0.0484151   0.48749  
H -0.235374  1.64203   -0.141063   0.583325   0.112114   -0.422846 
H -2.47413   2.11395   -1.37908   -0.0784776 -0.0475752   0.0751878
H -4.95868   1.62053   -1.25165    0.614194  -0.189976    0.0331915
H -4.0762   -1.8716     1.04946   -0.236189  -0.342173    0.171801 
H -1.68989  -1.3543     0.916239   0.266807  -0.267414    0.566077 
H  1.7922    0.817227   1.02717   -0.108432   0.731669    0.759615 
H  4.10568   1.25983    1.41337    0.23188    0.269214   -0.188546 
36
Energy=-231.215362246 Properties=species:S:1:pos:R:3:forces:R:3
C  3.77278    0.979476   -5.12422   -1.14837    0.238423   -0.35372  
N  3.19311    1.86724    -4.13085    1.19251    0.685217   -1.61519  
C  4.10855    2.9849     -3.92291   -1.83018    0.363175    1.09849  
C  2.54151    1.29208    -3.08371   -1.23126   -1.46035     2.48441  
C  1.17849    0.891058   -3.19314    0.787171   1.03028    -0.280496 
C  0.478746   0.252916   -2.17437    0.0475129  0.167641    0.630571 
C  1.10518   -0.00895283 -0.965749   2.39752    0.357865    2.35049  
C  1.01484   -0.567073    0.486883  -4.58205   -0.877312   -1.24439  
C  0.435024  -0.0317882   1.59097    0.318133   0.629443   -2.22537  
C -0.242434  -0.740312    2.66029    2.0551    -0.671848    1.44229  
C -1.54784   -1.13434     2.67614   -1.427     -0.171241   -0.222759 
C -2.09437   -1.818       3.76117    0.352354  -0.0713219   0.549805 
C -1.25609   -2.16939     4.8293     0.0181762  1.06466    -1.09943  
N -1.82496   -2.83546     5.93201   -1.15165    0.0602598   1.81996  
O -2.69057   -2.25984     6.58943    0.486082   0.0407796  -0.931751 
O -1.43562   -3.93572     6.22875    0.60592   -0.600101   -0.234711 
C  0.0879796 -1.7736      4.8332    -0.695171  -0.225641   -0.06516  
C  0.569627  -1.04831     3.7737    -0.678636  -0.536039   -0.437479 
C  2.45628    0.330114   -0.872685   0.508043   1.07022    -1.27857  
C  3.16242    1.00659    -1.83679   -0.147083  -0.437166   -1.19138  
H  2.97834    0.577632   -5.76124    0.0573691 -0.292383    0.183269 
H  4.40556    0.185918   -4.75154    0.127811  -0.254453    0.310486 
H  4.33256    1.66094    -5.71917    0.72364    0.0448895  -0.849006 
H  3.54733    3.64205    -3.24841    0.498399   0.0166438   0.500328 
H  5.09533    2.75415    -3.5434     0.209828  -0.108753    0.0418964
H  4.12405    3.56796    -4.8238     0.469992   0.00531385 -0.695043 
H  0.64845    1.28542    -4.07499    0.232696  -0.723468    0.386363 
H -0.556181   0.0399187  -2.31924   -0.50215   -0.156713   -0.0505635
H  0.944177  -1.65601     0.385553   0.262975   0.0491296   0.416145 
H  0.422917   1.04315     1.73749   -0.120639   0.128663   -0.319478 
H -2.18739   -0.892991    1.83222    0.0690968 -0.0517199   0.101305 
H -3.14901   -2.10083     3.84445    0.490639   0.188252   -0.342592 
H  0.720265  -2.01361     5.65828    0.201331  -0.190363    0.357586 
H  1.6069    -0.837263    3.70639    0.605701   0.380226    0.153055 
H  2.9368     0.100207    0.0382194  0.77123   -0.118171    0.710246 
H  4.22355    1.13168    -1.68735    0.0249494  0.425963   -0.0996059
36
Energy=-231.646009655 Properties=species:S:1:pos:R:3:forces:R:3
C  5.48987    2.05551     3.37419   -1.04406   -0.194621  -0.460012   
N  5.30801    0.862814    2.5675     2.17649   -0.994415   0.998081   
C  6.56447    0.489188    1.9224    -0.292371   2.02165   -0.395435   
C  4.12495    0.650709    1.92933   -2.57199   -0.145767  -1.21869    
C  3.01687    0.0627156   2.60538    1.16839   -0.159524  -0.119374   
C  1.77034   -0.130036    2.01904    0.156375  -0.290147  -0.453309   
C  1.56269    0.243526    0.700291   0.840259   0.46881   -2.10535    
C  0.56479    0.178406   -0.429496  -2.78014   -1.28211    2.29308    
C -0.0132798 -0.943101   -0.929284   0.757556  -1.20973    0.356273   
C -1.27846   -1.1776     -1.61533    0.439519   3.22889   -0.00750601 
C -1.74886   -2.31488    -2.20262   -0.172914  -1.43797   -0.65153    
C -2.94408   -2.32938    -2.92      -0.302704   0.495535   0.0657697  
C -3.71316   -1.15777    -2.97408    1.42664   -0.352847   0.223859   
N -4.90445   -1.17764    -3.72489   -0.984844   0.207526  -1.92865    
O -4.83082   -1.27596    -4.94871    0.560283  -0.146881   0.848187   
O -5.96438   -1.06709    -3.16405   -0.340828   0.120875   0.809861   
C -3.24771    0.0218123  -2.37815   -0.143085  -0.581118  -0.105405   
C -2.03657    0.00768901 -1.73508   -0.866495  -0.824963   2.75108e-05
C  2.62697    0.871764    0.0509003  1.08172   -0.146644   0.664683   
C  3.88403    1.03048     0.580412  -0.0497071  0.416503   1.16504    
H  5.31601    2.94774     2.76418    0.261043   0.290096  -0.0569238  
H  6.44745    2.11115     3.87318    0.0343024 -0.235713  -0.0295941  
H  4.69752    2.00461     4.08221   -0.565896   0.311985   0.994733   
H  7.07906    1.45673     1.95101    1.02361   -0.427838  -0.0275748  
H  7.13274   -0.292014    2.41005   -0.21065   -0.122324   0.12959    
H  6.45299    0.33872     0.865639  -0.230324  -0.815289  -0.492834   
H  3.25931   -0.405695    3.57281   -0.473025   0.615385  -0.346707   
H  1.01312   -0.631174    2.57841   -0.414222  -0.209598   0.235281   
H -0.0304466  1.09641    -0.492853   0.595224  -0.0376289 -0.219967   
H  0.494764  -1.89926    -0.860317   0.481952   0.052368   0.518316   
H -1.16986   -3.2308     -2.12959   -0.063773   0.069579  -0.0638561  
H -3.33031   -3.20157    -3.45785    0.395722   0.249214   0.429153   
H -3.81655    0.921972   -2.44356   -0.329603   0.313012  -0.0463959  
H -1.72135    0.857543   -1.18427    0.0936883  0.596367  -0.0496564  
H  2.4538     1.18249    -0.942562   0.0344531  0.411312  -0.95931    
H  4.59686    1.6119      0.0166751  0.309411  -0.253969   0.00615219 
36
Energy=-229.713643482 Properties=species:S:1:pos:R:3:forces:R:3
C  1.67892  -3.31622   4.56947   0.261632   -0.234135  -0.436712 
N  1.22334  -3.72904   3.25417   0.247048   -1.31399    0.449031 
C  1.91917  -4.93408   2.80235  -1.22882    -0.446772   0.944626 
C  0.931364 -2.77387   2.3299   -0.39685     2.18356   -1.68375  
C -0.325167 -2.10176   2.33493   0.218007   -1.20304   -0.255235 
C -0.657831 -1.08311   1.44811   0.0926681   0.201001  -0.234932 
C  0.252686 -0.684575  0.481727  5.34929     1.70879   -0.566111 
C  0.888852  0.622501 -0.353972 -5.32088     0.325714  -0.728209 
C  1.77765   1.17694  -1.21674  -0.357886   -2.83333    1.6656   
C  1.5343    2.21493  -2.20183  -0.270208    1.755      1.49416  
C  1.22175   2.04529  -3.51831  -0.146828   -0.458226  -1.45489  
C  1.00817   3.13037  -4.36705  -0.0460746   0.396328   0.240505 
C  1.04653   4.42537  -3.82984   0.461134   -0.989468   0.245177 
N  0.867453  5.52308  -4.69355  -0.721169    0.275341  -1.55154  
O  0.318433  5.33879  -5.77864   0.22685    -0.367674   0.628314 
O  1.26709   6.61085  -4.36604   0.366027    0.578664   0.689446 
C  1.36662   4.62178  -2.47997   0.0411102  -0.266949  -0.516536 
C  1.63064   3.52917  -1.69442  -0.66881    -0.255838  -0.568783 
C  1.50566  -1.29975   0.508238  0.0670348  -2.23858    0.7046   
C  1.84923  -2.34231   1.33334  -0.385187   -0.171304   0.962818 
H  2.40879  -4.05267   4.92068  -0.366739    0.207786   0.351589 
H  0.901792 -3.16341   5.30551  -0.318682   -0.0806498 -0.0138991
H  2.21154  -2.41306   4.38962   0.547028    1.18175    0.493492 
H  1.17294  -5.6939    3.0623    0.044491   -0.617203  -0.729826 
H  2.23932  -5.00965   1.77143  -0.152917    0.311196   0.0180229
H  2.69845  -5.15126   3.50758   1.01068    -0.0669043 -0.25491  
H -1.09694  -2.56618   2.96958   0.427509    0.686576  -0.170841 
H -1.64214  -0.674093  1.48372  -0.456124    0.337569   0.112389 
H -0.140571  0.992849 -0.418667  0.168113    1.69041   -0.798358 
H  2.80488   0.828939 -1.2447    0.169244   -0.225624   0.0122419
H  1.15694   1.04044  -3.92521   0.00421068  0.122109   0.0210313
H  0.814686  3.04456  -5.44148   0.00864889 -0.195389   0.56478  
H  1.42597   5.60734  -2.07587  -0.0602663   0.44561    0.059296 
H  1.76402   3.65028  -0.64917   0.363606    0.129848   0.615887 
H  2.20594  -0.970812 -0.209338  0.849701   -0.174968  -0.337973 
H  2.87585  -2.67384   1.32303  -0.0265986  -0.397207   0.0294974
36
Energy=-233.113387497 Properties=species:S:1:pos:R:3:forces:R:3
C -2.33987    5.54     -0.973624   1.13597   -0.12407     -0.152808 
N -3.12304    4.4929   -0.401299  -0.71024    2.91147      0.366061 
C -4.47449    4.81315  -0.0379001 -0.94393   -0.526842    -0.875211 
C -2.68669    3.21209  -0.407857   1.17942   -2.17672      0.510815 
C -1.74264    2.76406   0.573333  -1.15994   -0.00671611  -0.853704 
C -1.27665    1.48177   0.625877   0.146805  -0.418391     0.308716 
C -1.66917    0.536274 -0.326627  -0.745715   0.260875    -0.536062 
C -1.23905   -0.830116 -0.364289   0.705411  -0.107955     0.63643  
C -0.411315  -1.37409   0.563972  -0.556111   0.262677    -0.895358 
C  0.126843  -2.69247   0.562195   0.245951  -0.278972    -0.0835329
C -0.241923  -3.66241  -0.389297  -0.327246   0.642203     0.0013885
C  0.330774  -4.89756  -0.370556  -0.200104  -0.716141    -0.132577 
C  1.22136   -5.24336   0.634328   0.366324   0.475716     0.377659 
N  1.84678   -6.51051   0.67761    0.772043  -0.123397     0.495272 
O  1.7456    -7.22238  -0.287913  -0.390448  -0.623395    -0.885263 
O  2.53081   -6.807     1.64627   -0.335835   0.297677     0.0603956
C  1.61018   -4.28908   1.56472    0.0817647  0.193802     0.686975 
C  1.09606   -3.02007   1.53308   -0.683001  -0.246479    -0.744481 
C -2.60085    0.96822  -1.29168   -0.02117    0.334072     0.225911 
C -3.12784    2.25266  -1.32918    0.849712  -0.163284     0.0808373
H -2.15438    5.4049   -2.03617   -0.207765  -0.197667    -0.602135 
H -1.356      5.46483  -0.52562    0.529189   0.423113     0.257534 
H -2.7254     6.55032  -0.868914  -0.253235  -0.24905      0.442766 
H -4.82521    5.87253  -0.0901579  0.904072  -0.861357    -0.11089  
H -5.09796    4.20537  -0.691057  -0.808433   0.147547    -0.336551 
H -4.67134    4.42105   0.934884  -0.127674   0.000146435  1.0999   
H -1.50367    3.35486   1.4123     0.276196   1.07119      0.404046 
H -0.649398   1.20607   1.47944   -0.14284    0.0633669   -0.484514 
H -1.55934   -1.41099  -1.20664   -0.202346  -0.111517    -0.16939  
H -0.0741406 -0.747384  1.3499     0.20723    0.34746      0.605356 
H -0.999488  -3.4167   -1.1339     0.329551  -0.1504       0.232975 
H  0.0518955 -5.659    -1.07651   -0.0295904 -0.0938161   -0.217949 
H  2.27678   -4.53676   2.37276    0.252632  -0.272928    -0.0851935
H  1.39929   -2.27892   2.23806    0.1279     0.217373     0.291598 
H -2.95256    0.279028 -2.03569    0.0445333 -0.285615    -0.169901 
H -3.73507    2.52418  -2.17942   -0.309079   0.0860271    0.250882 
36
Energy=-232.380179019 Properties=species:S:1:pos:R:3:forces:R:3
C -4.71371   1.98155    4.23205   0.52782   -0.848986    0.522453
N -4.53685   2.18932    2.83101  -2.32225    1.13366     1.51749 
C -5.35526   3.19691    2.21756   0.698678   0.977145   -0.555889
C -3.49368   1.63652    2.16986   1.65457   -1.65374    -1.25672 
C -3.54466   0.265557   1.75445   0.163882   1.61039     0.129926
C -2.53026  -0.34316    1.07282   0.557558  -0.344221   -0.722604
C -1.34649   0.343126   0.7847   -0.867124   1.6202     -0.454385
C -0.277964 -0.0902036 -0.092102  0.200153  -1.87251    -0.633818
C -0.389179 -0.737578  -1.28006  -0.738947   0.503222    2.76844 
C  0.618743 -1.47319   -1.97499   1.36638    0.00362052 -1.15183 
C  1.25764  -2.64266   -1.52084  -0.959567   0.980161    0.691778
C  2.22581  -3.23454   -2.27336   0.829875  -0.455803   -0.438336
C  2.653    -2.64846   -3.4551   -1.22108    0.260163   -0.247907
N  3.61382  -3.23935   -4.30882   0.95436   -1.61243     0.107337
O  4.63757  -2.63069   -4.48405   0.47681    0.813634   -0.344302
O  3.43857  -4.37112   -4.73604  -0.515084   0.552521    0.300903
C  2.0156   -1.50807   -3.92488   0.310108   0.426751   -0.318512
C  0.997107 -0.925527  -3.21846   0.0345981 -0.839605    0.905784
C -1.29093   1.69291    1.18589  -0.354992  -0.196858    0.235034
C -2.33299   2.3454     1.83186   0.302499  -0.840934    0.439316
H -3.92206   2.42271    4.83232   0.458483   0.498542    0.154412
H -4.60542   0.916454   4.39995  -0.300906  -0.504625    0.347316
H -5.64409   2.33857    4.66479  -0.188076  -0.0764845  -0.537749
H -5.94345   3.90309    2.85268   0.76863   -0.897322   -0.103607
H -4.68345   3.77278    1.58369   0.0169988  0.686337   -0.132066
H -6.00724   2.71633    1.52274  -1.04866   -0.384215   -0.471045
H -4.44212  -0.284936   1.79384  -0.944368  -0.301693    0.636208
H -2.70902  -1.35581    0.697851  0.34274    0.308764    0.161389
H  0.675394 -0.0140179  0.392526  0.619413   0.126384   -0.170907
H -1.35906  -0.838605  -1.69629  -0.852747   0.11583    -0.389095
H  0.976178 -3.06214   -0.554647  0.043249   0.143452   -0.313708
H  2.73885  -4.11801   -1.93839  -0.0398056 -0.236693    0.108039
H  2.34475  -1.01491   -4.82326   0.146218  -0.183179   -0.268594
H  0.495609 -0.0558391 -3.57955  -0.120481   0.322785   -0.135295
H -0.41396   2.27419    0.973174  0.315808   0.0118501  -0.145441
H -2.14794   3.33886    2.21151  -0.31474    0.153876   -0.234015
36
Energy=-232.329145258 Properties=species:S:1:pos:R:3:forces:R:3
C -5.79131   -3.17371     -0.398201   0.447519  -0.34263    0.745996 
N -4.99213   -2.67764     -1.47182   -1.23435   -0.924502  -1.39679  
C -5.49688   -2.67404     -2.81873   -1.29235   -0.381598   0.345627 
C -3.84131   -2.00806     -1.23059    2.88557    0.678595   0.858255 
C -2.63365   -2.72468     -0.942984  -1.09918    1.18628   -0.896312 
C -1.44021   -2.10555     -0.705207   1.37961    0.741186   0.15321  
C -1.34799   -0.710476    -0.681446  -1.82934    1.53301    0.845329 
C -0.366659   0.332555    -0.277063   1.55836   -1.44314    0.410427 
C -0.0589584  0.872881     0.929618  -0.973901  -0.912301  -1.65794  
C  1.06079    1.69845      1.23366    0.249018   0.781695  -0.0546573
C  2.02463    2.06006      0.273268  -0.569441  -0.582875  -0.125768 
C  3.0602     2.87698      0.611181   0.806483   0.0441024 -0.107639 
C  3.22539    3.29527      1.92277   -0.788266   0.393261   0.0844749
N  4.2481     4.19839      2.29702    1.3893    -0.582391  -0.335043 
O  4.20476    4.686        3.39683   -0.333236   0.522208   0.761215 
O  5.19899    4.35278      1.54464   -0.425129   0.027597  -0.28864  
C  2.26976    2.96432      2.87393   -0.145343  -0.205823   0.608983 
C  1.18511    2.19414      2.54826    0.32327   -0.275093  -1.02873  
C -2.53029    0.000854661 -0.967998  -0.471766  -0.714253  -0.301061 
C -3.74122   -0.61067     -1.26569    0.29942   -0.418151   0.617937 
H -5.94615   -2.45048      0.398429  -0.0351503  0.640827   0.050063 
H -5.20898   -3.95787      0.0711939 -0.119948  -0.738232   0.35631  
H -6.78015   -3.54206     -0.656769   0.211655  -0.0566285 -0.446494 
H -5.00511   -3.26226     -3.63124    0.179258   0.242299   0.984496 
H -6.50796   -3.05111     -2.67639   -0.202791  -0.360679  -0.590077 
H -5.64632   -1.66981     -3.14736    0.224632   0.96401   -0.659408 
H -2.56963   -3.767       -1.08263   -0.468515  -1.01276    0.161435 
H -0.552124  -2.73828     -0.610429  -0.199198   0.402809   0.23505  
H  0.271773   0.502032    -1.1216     0.549083   0.428744  -0.247716 
H -0.746576   0.727444     1.72344   -0.418356  -0.384022   0.687496 
H  1.9384     1.66918     -0.740879   0.0454112  0.242685   0.348878 
H  3.81689    3.15205     -0.101333   0.0741033  0.123241  -0.202706 
H  2.38662    3.24997      3.90513    0.166439   0.325253   0.0488813
H  0.441347   1.94587      3.27173   -0.215886  -0.0889146  0.308165 
H -2.51361    1.07404     -0.983097   0.108387   0.276753   0.0980766
H -4.61668    0.015895    -1.34521   -0.0753777 -0.130554  -0.371327 
36
Energy=-232.041451747 Properties=species:S:1:pos:R:3:forces:R:3
C -4.39109  -1.91958    4.53232   0.092895  -1.05185     0.185034 
N -3.13571  -1.28196    4.29122  -0.0361879 -0.188818    1.7817   
C -2.11758  -1.26767    5.30706   0.155193   0.666861    0.033731 
C -2.80728  -0.91548    3.03076   0.117691   1.30944    -2.56561  
C -3.35552   0.278795   2.45818   0.965782  -1.34274     0.413354 
C -3.05108   0.706903   1.19794   0.461813   0.548785   -1.42338  
C -2.20997  -0.0423442  0.369411  3.23952   -1.39126     0.881787 
C -1.41351   0.168582  -0.885757 -1.36344    1.74347    -0.863625 
C -0.123251  0.34635   -1.2683   -2.03496   -0.899564    1.95852  
C  0.3972    0.720889  -2.54222  -0.3289     0.552054   -1.28016  
C  0.068356  0.0475001 -3.73407  -0.323985  -0.195713    0.975374 
C  0.504729  0.51972   -4.93429   0.40987   -0.177192   -0.794609 
C  1.34625   1.62019   -4.99186  -0.0275849  0.411447    0.646173 
N  1.80746   2.14795   -6.21964   0.330939   0.945595   -0.224649 
O  1.31829   1.72332   -7.23435  -0.358499  -0.633397   -0.76894  
O  2.61638   3.0643    -6.21116  -0.0599373 -0.362208    0.361807 
C  1.65928   2.30619   -3.82615   0.531511   0.216511    0.325264 
C  1.18444   1.88915   -2.61112  -0.395286  -1.10237    -0.225514 
C -1.66338  -1.2154     0.927198 -0.378623  -0.149796    1.17904  
C -1.91771  -1.63909    2.22517  -0.876745   0.00189809 -0.521982 
H -4.39573  -2.42726    5.49352   0.196087   0.131388    0.28609  
H -4.46271  -2.72555    3.81147  -0.601747  -0.324823   -0.465455 
H -5.29462  -1.31654    4.51432   0.106363   0.519411   -0.299067 
H -1.2377   -1.95597    5.29795  -0.762262   0.111898   -0.493418 
H -1.75828  -0.240229   5.30843   0.678972   0.163537    0.0310822
H -2.62921  -1.357      6.2393   -0.190617  -0.41915     0.810885 
H -3.87539   0.979712   3.0485   -0.800957   0.183626    0.774955 
H -3.42693   1.68848    0.89255   0.150492  -0.39339    -0.131052 
H -2.21069   0.348722  -1.57974   0.0854539  0.277163   -1.41813  
H  0.630294  0.211951  -0.53466   0.599811   0.0721592   0.852729 
H -0.529978 -0.862542  -3.68369   0.122658   0.346819    0.0136067
H  0.280166  0.0122074 -5.85512  -0.140386  -0.0987345  -0.167169 
H  2.33312   3.14552   -3.83651  -0.021092   0.209051   -0.314873 
H  1.4119    2.41844   -1.71315   0.104688   0.207802    0.307435 
H -0.995258 -1.8194     0.343229  0.145039  -0.0562328  -0.207497 
H -1.55641  -2.61338    2.51772   0.206435   0.168337    0.346547 
36
Energy=-232.706887261 Properties=species:S:1:pos:R:3:forces:R:3
C  1.48084  -2.27269    4.62898  -0.676142   -0.273649    0.638107   
N  1.48304  -1.01234    3.95773   1.26735    -0.106278    0.65718    
C  2.45522  -0.0196114  4.32928  -0.312716    0.471305   -0.000213151
C  0.812557 -0.867081   2.79143  -1.92411     0.283614   -2.23095    
C -0.598872 -0.616962   2.79428   1.60114     0.029222   -0.236736   
C -1.32648  -0.448011   1.65139  -0.449102    0.438449   -0.658442   
C -0.724809 -0.562854   0.394369  1.29977     0.775936    0.419933   
C -1.32094  -0.231166  -0.880351 -1.41363    -0.0037241  -0.042353   
C -2.18884   0.779986  -1.13926   0.884262   -1.40874     0.646708   
C -2.96373   0.955273  -2.32113  -0.291818    0.18364    -0.602533   
C -2.9649    0.0266839 -3.37934   0.573879    0.0473888   0.780801   
C -3.74496   0.233838  -4.47595  -0.301872    0.0561428  -0.907118   
C -4.48342   1.40058   -4.60202  -0.290284   -0.0117719   1.29576    
N -5.35103   1.65575   -5.68971  -0.718745   -1.02456    -1.4427     
O -4.98165   2.46239   -6.50342   0.261072    0.899354   -0.249843   
O -6.36504   0.989032  -5.83588   0.501195    0.169342    0.665697   
C -4.50842   2.31307   -3.55597  -0.00350872  0.561321   -0.047643   
C -3.78094   2.10099   -2.41514   0.627501   -0.974073   -0.28434    
C  0.6636   -0.804008   0.38367  -0.146045   -0.12646     0.354032   
C  1.43079  -0.92485    1.53508  -0.836091   -0.549424   -0.100181   
H  0.817213 -3.01136    4.18668  -0.0923197   0.195815   -0.540216   
H  1.03644  -2.06892    5.59611   0.141871   -0.292394    0.831192   
H  2.43727  -2.77321    4.75169   0.408722    0.244821   -0.0748242  
H  3.40504   0.144629   3.76457  -0.66586    -0.569173   -0.000746181
H  1.89161   0.911424   4.3446    0.199407    0.512124   -0.294332   
H  2.67898  -0.19573    5.35774   0.55767    -0.25861     0.734949   
H -1.10868  -0.369045   3.68235  -0.174812   -0.263117    1.13277    
H -2.3733   -0.146654   1.75807   0.320494   -0.269333   -0.280896   
H -1.15002  -0.995067  -1.61302   0.250574   -0.0231252  -0.510168   
H -2.37073   1.48222   -0.366021 -0.0523673   0.570609    0.583872   
H -2.32546  -0.854081  -3.31547  -0.316748    0.293352   -0.0716848  
H -3.74855  -0.453022  -5.30308  -0.00915754 -0.256763   -0.0709315  
H -5.04876   3.24046   -3.63734  -0.298657    0.0172921  -0.171334   
H -3.80481   2.79259   -1.60313  -0.022342    0.296037    0.23992    
H  1.18161  -0.881764  -0.55326  -0.0168101   0.00869196 -0.354683   
H  2.459    -1.23502    1.42593   0.118235    0.356741    0.191944   
36
Energy=-232.529898374 Properties=species:S:1:pos:R:3:forces:R:3
C -5.18722    0.0772382 -3.90968   -0.849373   0.553296    0.136776 
N -5.1235    -0.800863  -2.78508    0.242029  -0.425591   -0.334282 
C -5.96612   -1.96448   -2.69547   -0.930609   0.236255   -0.10326  
C -4.06455   -0.732413  -1.94552    2.10172    0.780157    2.04413  
C -4.0271     0.254606  -0.906731   0.0442787 -1.49705    -0.688987 
C -2.99334    0.363732  -0.0215222  0.722169   0.147291    0.685349 
C -1.87411   -0.468751  -0.11949    0.157421  -0.521866   -1.40801  
C -0.607831  -0.406695   0.582552   0.584393   1.45704     1.27336  
C  0.0286243  0.740816   0.930196  -1.70331   -0.493529   -0.544    
C  1.18545    1.01233    1.72992    1.31321   -1.47354     0.507488 
C  1.21512    1.72604    2.94312   -1.01379    0.0334404  -1.00274  
C  2.3566     1.77755    3.6836     0.60924    0.444643    0.407215 
C  3.52553    1.19912    3.21293   -0.397817  -0.879426   -0.144354 
N  4.71808    1.1665     3.97352    0.211569   1.28598     0.925292 
O  5.75152    0.975489   3.38637    0.705339  -0.529648   -0.554077 
O  4.67817    1.4557     5.16048   -0.442964  -0.264869   -0.216473 
C  3.50371    0.473474   2.02953    0.438951  -0.0102768  -0.577396 
C  2.35425    0.353774   1.2946    -0.405499   0.705088    0.784576 
C -1.90589   -1.44481   -1.13549   -0.618094  -0.00541032  0.103045 
C -2.97166   -1.60719   -2.0111     0.343583   0.779211    0.229438 
H -4.61705    0.994892  -3.78938    0.371108  -0.173359    0.487853 
H -6.2178     0.411583  -3.93102   -0.53684    0.158276   -0.598498 
H -4.9004    -0.321864  -4.8786     0.0479722 -0.528434   -0.169685 
H -5.64703   -2.92889   -2.23059    0.462341   1.16494    -0.344208 
H -6.83274   -1.58594   -2.15656   -0.536525  -0.463362    0.578823 
H -6.34107   -2.14994   -3.67721   -0.154544  -0.626663   -0.903256 
H -4.87931    0.82365   -0.661878  -0.891722   0.614749   -0.391193 
H -3.10857    1.07065    0.806132   0.349034  -0.189856   -0.315505 
H -0.232625  -1.35346    0.917828   0.269712  -0.282339    0.130171 
H -0.342983   1.64987    0.530627  -0.917911   0.787337   -0.290885 
H  0.316969   2.24628    3.27685    0.233938  -0.243604   -0.0753973
H  2.40689    2.33072    4.60415   -0.091146   0.0273788   0.229204 
H  4.40145    0.0386377  1.62504    0.269665  -0.122895    0.270193 
H  2.32807   -0.211909   0.390411   0.0206186 -0.189773   -0.294204 
H -1.08213   -2.1243    -1.24469    0.325365  -0.0530649   0.0453044
H -2.84857   -2.29569   -2.8334    -0.333517  -0.200515    0.118201 
36
Energy=-231.567641277 Properties=species:S:1:pos:R:3:forces:R:3
C  1.68816  -4.22056    2.61763  -0.433544    0.384355   0.531284 
N  1.64352  -3.7468     1.27189   0.442207   -1.50079   -0.226865 
C  1.96518  -4.64093    0.191126  0.67266    -0.107054  -0.238968 
C  1.04914  -2.5703     0.966143 -0.643224    2.72023   -0.107278 
C  1.74368  -1.33343    1.17223  -1.02048    -1.11849   -0.74678  
C  1.20194  -0.11708    0.870271 -0.557635    1.63038   -0.580777 
C -0.104048 -0.0149357  0.381131 -3.95423    -1.96181   -1.06821  
C -1.17799   0.939867  -0.124073  2.7348      1.90026    0.932876 
C -2.51712   1.0268    -0.328743  2.0713     -0.872538   0.368088 
C -3.24152   2.17579   -0.756443 -0.131112    0.469118  -0.456232 
C -2.62253   3.41189   -1.02286   0.400544   -0.760619   0.380592 
C -3.35931   4.47091   -1.45829  -0.317849    0.822133   0.121498 
C -4.73808   4.37047   -1.56505   0.413335   -0.943793  -0.213386 
N -5.51235   5.44533   -2.06044  -1.29123     1.24209    0.677798 
O -5.89682   5.41139   -3.20073   0.175921   -0.318066  -0.662901 
O -5.85015   6.32049   -1.2768    0.543649   -0.289806  -0.0431273
C -5.35758   3.15101   -1.32718  -0.54486     0.0157343  0.08673  
C -4.63362   2.05246   -0.946681  1.13581     0.457963   0.18244  
C -0.791477 -1.22714    0.171458  1.05643    -1.70604    0.436986 
C -0.238523 -2.47647    0.421086 -0.00123611  0.429144   0.541465 
H  0.74861  -4.66206    2.94007  -0.578158   -0.383069  -0.0365661
H  1.79648  -3.34731    3.25013   0.367092    0.192706   0.283874 
H  2.45382  -4.95425    2.85386   0.342421    0.184195  -0.40151  
H  1.30587  -4.80223   -0.696184  0.00759851  0.507406   0.983515 
H  2.93129  -4.27575   -0.152387  0.268727    0.0179588 -0.831015 
H  2.19594  -5.58196    0.638355 -0.165692   -0.952381   0.121139 
H  2.77343  -1.31473    1.39423   0.84103    -0.392632   0.629886 
H  1.85088   0.760407   0.95342  -0.401371   -0.121484   0.0905571
H -0.553595  1.7987    -0.272704 -0.436339    1.39191   -0.414312 
H -3.08912   0.140094  -0.225344 -0.68291    -0.527695   0.293903 
H -1.54853   3.51435   -0.865519 -0.408759   -0.0141233 -0.145438 
H -2.91044   5.4286    -1.65135   0.210963    0.123558  -0.095445 
H -6.42828   3.05064   -1.37368  -0.183045    0.173104  -0.239375 
H -5.10214   1.10974   -0.773501 -0.243136   -0.290034   0.0856732
H -1.79031  -1.20982   -0.221293  0.0330625  -0.167529   0.040109 
H -0.88555  -3.33772    0.350681  0.277273   -0.234281  -0.280224 
36
Energy=-232.007509767 Properties=species:S:1:pos:R:3:forces:R:3
C -0.00999171  5.4739   -0.104184  0.963932   0.615105    0.389887  
N -0.578313    4.76521   0.99837   0.252651   1.78629    -0.641524  
C -1.28269     5.51083   2.00354  -0.935461  -0.42268     0.112194  
C -0.687894    3.41849   0.925768  0.248766  -2.91032     0.0691241 
C  0.435941    2.5833    1.23261  -1.7031     0.714223    0.135779  
C  0.382519    1.21965   1.19055  -0.157917  -1.59917     0.0440874 
C -0.782916    0.559435  0.789084 -1.78083    0.846843   -1.92339   
C -1.24148    -0.811487  0.412393  1.80356   -1.29738     0.139442  
C -1.29196    -1.48693  -0.764016 -0.422506   2.59104     1.97162   
C -1.62966    -2.85889  -0.972737 -0.113336  -1.56998    -0.0102854 
C -2.87051    -3.46207  -0.692459  0.542162   1.29525     0.297657  
C -3.05484    -4.79268  -0.914824 -0.234634  -1.01257     0.00642654
C -2.00039    -5.58607  -1.34049   0.290682   0.887256   -0.781699  
N -2.14112    -6.96067  -1.64373  -1.46929   -1.09519     0.175567  
O -1.42655    -7.7284   -1.05279   0.937975  -0.342518    0.210909  
O -3.04045    -7.33329  -2.38297   0.327548   0.704955    0.0872973 
C -0.778671   -4.99956  -1.64194   0.519409  -0.265233    0.121283  
C -0.582998   -3.65309  -1.48563  -1.11968    0.335925    0.423496  
C -1.8935      1.37389   0.490373  0.377384   0.901647    0.320965  
C -1.87537     2.75976   0.579476  0.623353  -0.28154    -0.309115  
H  0.890998    5.01581  -0.504221  0.0769634 -0.554604    0.0842857 
H  0.341144    6.40109   0.333261 -0.0142479  0.614535   -0.242589  
H -0.642049    5.67842  -0.963841 -0.591929  -0.00327453 -0.0374344 
H -1.82388     6.45208   1.7405    0.529289  -0.803371   -0.342276  
H -1.99047     4.81189   2.44542  -0.477999   0.0858601   0.0265426 
H -0.59385     5.70606   2.79487   0.682201   0.694047    0.748826  
H  1.30328     2.977     1.68288   0.78286    0.815811    0.00574783
H  1.25543     0.667787  1.55316  -0.312545  -0.0135226  -0.386598  
H -1.37978    -1.33276   1.33906  -0.277293  -0.873338    0.259378  
H -1.20658    -0.924065 -1.65845   0.562074   0.482739   -0.75284   
H -3.67818    -2.85371  -0.284669  0.266699  -0.164845   -0.16136   
H -3.98823    -5.27747  -0.691912 -0.259912   0.0130655  -0.0329174 
H  0.0656775  -5.59392  -1.946    -0.0498836 -0.296403   -0.182598  
H  0.349756   -3.19454  -1.72633   0.348653   0.124793   -0.0585723 
H -2.82057     0.920076  0.19575  -0.15723   -0.207248   -0.139635  
H -2.73298     3.30038   0.208548 -0.0583794  0.203804    0.372316  
36
Energy=-232.460538113 Properties=species:S:1:pos:R:3:forces:R:3
C -3.5852    2.6667    4.25572  -0.173907   0.879419   0.924336 
N -2.2549    2.14466   4.27582  -1.31855    0.498667   1.11276  
C -1.58679   1.95809   5.53322   0.339277  -0.929346  -0.0416882
C -1.76691   1.5971    3.13874   1.34334   -0.54736   -2.52283  
C -1.2346    2.43325   2.10327  -0.0252621 -1.29133    1.27421  
C -0.716205  1.93873   0.940989  0.571758  -0.561948  -1.22188  
C -0.725507  0.565305  0.678494 -1.71702   -1.36377    0.773558 
C -0.482443 -0.314104 -0.488372  0.652957   1.51337   -1.44986  
C -1.23685  -0.544973 -1.59303   0.736643   0.703059   1.83618  
C -0.838573 -1.20014  -2.79331   0.242887  -0.995136  -0.234503 
C  0.510641 -1.32102  -3.17684  -0.275853   0.479317   0.707496 
C  0.847472 -2.01222  -4.30056   0.486977   0.0336588 -0.668096 
C -0.137262 -2.53414  -5.12543  -0.392002  -0.512716   0.632204 
N  0.170838 -3.31686  -6.26303   1.03824    0.738072  -0.895285 
O -0.741966 -3.75392  -6.91495  -0.796248  -0.559194  -0.252438 
O  1.33758  -3.41464  -6.61409  -0.0369313 -0.0570806  0.504018 
C -1.4697   -2.44133  -4.74667  -0.646466   0.165148  -0.167062 
C -1.83328  -1.80439  -3.59003   0.988113   0.516231   0.180107 
C -1.24302  -0.263472  1.694     0.0435742  0.600537   0.602008 
C -1.72487   0.215931  2.90516  -0.235697   0.425149  -0.621975 
H -3.62119   3.7199    3.98901   0.162796   0.500415  -0.362332 
H -3.88548   2.65105   5.29685  -0.598583  -0.14387    0.210222 
H -4.33704   2.18177   3.63935   0.287585  -0.563508  -0.109373 
H -2.17313   1.77005   6.46535  -0.023567   0.14111   -1.02575  
H -0.898085  1.12933   5.37971   0.0295699 -0.417189   0.276189 
H -0.943309  2.79647   5.68101   0.424255   1.00291    0.573662 
H -1.05009   3.4574    2.26789  -0.380439   0.977033   0.410203 
H -0.228772  2.64643   0.263054 -0.31748   -0.39777   -0.0219192
H  0.535158 -0.649783 -0.451368  0.445424  -0.492084  -0.271552 
H -2.25384  -0.246488 -1.56535  -0.778044   0.404955   0.0351614
H  1.28132  -0.845143 -2.56996  -0.259455  -0.203793  -0.194998 
H  1.86956  -2.10265  -4.62161   0.228695  -0.0822919  0.0253918
H -2.25705  -2.81098  -5.38075   0.0916618 -0.313342  -0.186722 
H -2.85434  -1.73961  -3.28758  -0.381368   0.0137115  0.0520553
H -1.25681  -1.32776   1.55496  -0.0197737 -0.253604  -0.194319 
H -2.21649  -0.483078  3.56474   0.262889   0.0925771  0.312824 
36
Energy=-231.759294545 Properties=species:S:1:pos:R:3:forces:R:3
C -1.05694   -5.10953  -2.78171  -0.607559   -0.817136   -0.140094 
N -1.29026   -4.63896  -1.45306   0.403292   -1.06351    -0.184471 
C -1.09087   -5.50264  -0.319913 -0.463375   -0.0367278   0.240151 
C -1.38368   -3.3059   -1.24055  -0.782396    2.89469     0.18379  
C -2.61752   -2.61866  -1.48559   1.52506    -0.46052     0.620786 
C -2.77662   -1.27878  -1.2768   -0.276437    1.65415     0.35513  
C -1.70542   -0.486807 -0.851831  3.209      -0.277633    2.72656  
C -1.42859    0.878035 -0.263784 -2.57776     0.893021   -1.25502  
C -0.835411   1.47139   0.803358 -0.481626   -2.30258     0.156313 
C -0.907289   2.80074   1.33948  -0.119157    1.04121    -1.72566  
C -0.84892    3.23756   2.6766    0.117848   -1.47004    -0.461926 
C -0.883143   4.56706   2.96846  -0.347502    0.558426    0.396829 
C -1.05956    5.50282   1.96061   0.177416   -0.203978   -0.726154 
N -1.0858     6.89215   2.22089   0.29015     0.69604    -0.597876 
O -0.870646   7.25626   3.348    -0.00593381  0.1641      1.10168  
O -1.24059    7.67382   1.29399  -0.185162   -0.465465    0.0195525
C -1.09565    5.08658   0.636638 -0.345129    0.0961247  -0.682071 
C -1.0022     3.75988   0.309745 -0.142989    0.345297    1.09986  
C -0.490346  -1.15635  -0.604308  0.00684617 -1.60547    -0.262858 
C -0.323438  -2.52648  -0.758537 -0.200455    0.46309    -0.833984 
H -1.7555    -4.71449  -3.51494  -0.269535    0.52065     0.140849 
H -1.30092   -6.16417  -2.73103   0.290084   -0.474966   -0.33314  
H -0.0693156 -4.97153  -3.21285   0.508217    0.0993556   0.258571 
H -0.24796   -5.38225   0.403301 -0.287357    0.360397   -0.839791 
H -2.0312    -5.43594   0.224202 -0.0463557   0.0983349   0.709926 
H -1.09131   -6.49875  -0.702761  0.405666   -0.847126   -0.135036 
H -3.51184   -3.14661  -1.66301  -0.521141   -0.816103   -0.559996 
H -3.78534   -0.86687  -1.3809    0.419103    0.0822346  -0.0102578
H -2.02084    1.4592   -0.942783 -0.387164    1.52262     0.0749806
H -0.30613    0.850242  1.48024   0.41258    -1.04239     0.595605 
H -0.787567   2.49858   3.47589   0.0489649   0.200604   -0.237937 
H -0.857215   4.92237   3.98286   0.091453   -0.00874924  0.211886 
H -1.26089    5.78673  -0.164054  0.141318    0.374139    0.0716133
H -1.01776    3.43451  -0.706193  0.00433656 -0.00975609 -0.303898 
H  0.360378  -0.601333 -0.257246  0.122981    0.142351    0.0278977
H  0.67517   -2.92639  -0.66798  -0.127279   -0.304694    0.298186 
36
Energy=-232.948299887 Properties=species:S:1:pos:R:3:forces:R:3
C -2.37366   4.42089  -3.55639   0.588371  -0.817757    0.199544 
N -2.91286   3.95845  -2.29206  -0.499139   3.66138    -1.90847  
C -4.08351   4.68537  -1.89658  -1.46759   -1.38821     0.0655334
C -2.55561   2.82316  -1.68856   0.180066  -2.40991     1.90712  
C -1.41141   2.77409  -0.870701  0.276763   1.37264    -0.236855 
C -1.05364   1.66205  -0.193275 -0.127094  -1.36216     0.548877 
C -1.81294   0.467355 -0.266593  1.0254     0.488071    0.676671 
C -1.4552   -0.737095  0.439841  0.936386   0.0255209   0.331647 
C -0.322451 -0.948588  1.16845  -1.12322   -0.757641   -0.742656 
C  0.104626 -2.22377   1.7095    0.281835   0.0673063   0.0155546
C -0.740161 -3.21725   2.21223  -0.537537   0.172639    0.0956656
C -0.249561 -4.41615   2.66472  -0.109118  -0.846862    0.434595 
C  1.11458  -4.66853   2.6408    0.0374521  0.372915   -0.0641221
N  1.67674  -5.9069    3.04607   1.2056     0.0764358  -0.609952 
O  0.941499 -6.85293   3.19053  -0.386277  -0.405899    0.363031 
O  2.90738  -5.96533   3.10978  -0.909497  -0.0452793   0.235473 
C  1.96766  -3.68819   2.14168   1.08104   -1.14105     0.567915 
C  1.4912   -2.50076   1.71836  -0.691017   0.472643   -0.50671  
C -2.9624    0.512315 -1.02788  -0.167484  -0.654295   -0.332521 
C -3.3667    1.66085  -1.63868   0.1508     0.885865   -1.30243  
H -2.71743   3.75282  -4.35203  -0.308339   0.182431   -0.347319 
H -1.31229   4.2391   -3.4952    0.686012   0.43884    -0.255119 
H -2.61877   5.46806  -3.79424   0.215303  -0.606422    0.364517 
H -4.59539   5.24999  -2.70919   0.512418  -0.585604    0.439917 
H -4.72167   3.84223  -1.56795  -0.683142   0.902029    0.255072 
H -3.91371   5.36095  -1.06269   0.188912   0.126489    0.148752 
H -0.8186    3.68253  -0.665447 -0.351655  -0.427931   -0.613484 
H -0.186543  1.68971   0.43929   0.151662  -0.00282352  0.142718 
H -2.14409  -1.541     0.279895 -0.231384  -0.398602    0.167138 
H  0.425829 -0.206141  1.21119   0.528018   0.758934    0.0783553
H -1.8098   -3.0575    2.30634   0.174179   0.164305   -0.207351 
H -0.889189 -5.20373   3.07267   0.0651554  0.387481   -0.199782 
H  3.03744  -3.92615   2.13085  -0.425649   0.201753   -0.0786234
H  2.20807  -1.85659   1.26488   0.0819542  0.751532   -0.100537 
H -3.48627  -0.408309 -1.25702  -0.218672   0.0696246   0.358259 
H -4.23447   1.59171  -2.2832   -0.130514   0.2716      0.109579 
36
Energy=-232.124315182 Properties=species:S:1:pos:R:3:forces:R:3
C -5.13671  -2.7546    -3.2218    0.848817  -0.179961   0.667359 
N -4.02672  -1.86604   -3.50928  -1.26339   -0.479439  -1.85441  
C -4.09426  -1.19368   -4.77553  -1.68896    0.0446482 -0.225906 
C -3.15264  -1.43815   -2.59624   2.62177    1.51063    1.91926  
C -2.02229  -2.20939   -2.26763  -0.514171  -0.792489  -1.10711  
C -1.08313  -1.78172   -1.39666   1.20574    1.42165    1.3096   
C -1.18009  -0.521896  -0.754273 -0.795619  -0.930342   0.0487053
C -0.318296  0.0888828  0.243996  0.559241  -0.410618   1.25708  
C -0.500725  0.301604   1.57824   0.81004    1.49649   -3.02045  
C  0.429662  1.13495    2.34269  -0.0621495 -1.01838    1.17813  
C  1.37047   2.09365    1.95647  -0.173423  -0.546542  -0.83773  
C  2.19206   2.70317    2.87096   0.732956   0.731679   0.627837 
C  2.1118    2.37058    4.21561  -0.913933  -0.356355  -0.0314233
N  2.83633   3.002      5.26261   1.30189    1.78632   -0.953058 
O  3.54036   2.31482    5.96157  -0.253989  -0.315167   0.551253 
O  2.83737   4.23564    5.27216  -0.268301  -1.06527    0.140417 
C  1.17842   1.41792    4.61458   1.01362    0.359615   1.5137   
C  0.386347  0.800529   3.71589  -0.547722   0.472122  -0.611366 
C -2.25857   0.265717  -1.09978  -0.306841   0.209678   0.564555 
C -3.15652  -0.131971  -2.04382  -1.47624   -1.01402   -0.433618 
H -5.34964  -2.73804   -2.14852  -0.213595   0.295341  -0.0537714
H -4.73356  -3.7392    -3.39879  -0.512441  -0.873578  -0.412427 
H -6.05002  -2.55172   -3.80311   0.531054  -0.016741   0.206794 
H -3.81053  -1.81945   -5.6525   -0.0543362  0.134145   0.59384  
H -5.18631  -1.01076   -4.78451   0.280437   0.582091  -1.27736  
H -3.56526  -0.246995  -4.84306   0.143104  -0.119247   0.301269 
H -1.80418  -3.15406   -2.79569  -0.586284   0.425342   0.412708 
H -0.225954 -2.39917   -1.2049    0.251572  -0.128049   0.178773 
H  0.60635   0.367002  -0.21869   0.741335   0.185124   0.167542 
H -1.45273   0.162789   2.01114  -0.594938  -0.619192   0.498743 
H  1.51712   2.35584    0.913279 -0.263769  -0.0861527  0.0993342
H  2.94306   3.4473     2.59151  -0.394136  -0.248504  -0.12512  
H  1.13822   1.18692    5.68519  -0.101033  -0.0184119 -0.436569 
H -0.359694  0.161532   4.12773  -0.357435  -0.604492  -0.227692 
H -2.47526   1.15621   -0.521366  0.285378   0.197013  -0.279854 
H -4.01779   0.506488  -2.19808   0.0157533 -0.0289359 -0.349031 
36
Energy=-231.944438648 Properties=species:S:1:pos:R:3:forces:R:3
C  2.05772   -2.21969   -4.21935   0.811301    0.577348  -0.0994182
N  1.94554   -0.89302   -3.63852   0.472817   -0.214252  -0.830086 
C  2.32634    0.234927  -4.44257   1.1875     -0.831023  -0.754463 
C  1.20661   -0.673226  -2.54929  -1.95411     1.40913    2.87155  
C  1.74244   -0.879904  -1.26451   1.16511    -0.236173  -0.723177 
C  1.04789   -0.608092  -0.138797 -1.59614     0.883273   1.43056  
C -0.273208  -0.0962338 -0.182747 -0.216645   -0.837     -0.561728 
C -1.20627    0.227754   0.886234 -0.98747    -0.22143    1.78087  
C -2.46339   -0.21543    1.17253  -0.110467    0.168215  -0.965657 
C -3.55067    0.162695   2.10961   2.1767      1.69481    1.01279  
C -4.38842   -0.640155   2.88872   0.0832137  -0.618461  -0.827425 
C -5.10125   -0.124957   3.94193  -0.783659    0.0852585  0.562118 
C -5.01154    1.22368    4.25538   0.189939   -0.0494364 -0.401012 
N -5.68252    1.80061    5.36479   0.626395    1.27742    0.197561 
O -6.06263    1.07595    6.25181  -0.442668   -0.35925    0.223218 
O -5.72889    3.03278    5.4042   -0.243815   -0.959581  -0.0336073
C -4.18002    2.03493    3.48832  -1.01054     1.26885    0.983534 
C -3.49682    1.53676    2.43891   0.358783   -0.565698   0.0597488
C -0.796542   0.154843  -1.43411  -0.564316   -0.35507   -0.247551 
C -0.0612278 -0.0378852 -2.56453   0.608906   -1.08496   -1.22542  
H  3.06976   -2.57842   -4.00808   0.0178696  -0.510127   0.250303 
H  2.0594    -2.02548   -5.28027  -0.481149   -0.590051  -0.622424 
H  1.30842   -2.96922   -3.91938   0.233953    0.711821  -0.0172359
H  2.75543    1.11143   -3.90518  -0.415896   -0.898879   0.0260481
H  3.12573   -0.288401  -5.00223   0.0945025   1.23708   -0.388069 
H  1.57017    0.593056  -5.1358   -0.314223    0.102232  -0.142597 
H  2.79817   -1.17249   -1.12797  -0.71428    -0.186116  -0.401234 
H  1.51672   -0.757529   0.815469  0.0316288  -0.067828   0.331382 
H -0.728407   0.932021   1.53589   0.00911393  0.256499   0.932194 
H -2.99328   -0.795653   0.468591  0.287987   -1.42609   -1.17126  
H -4.54131   -1.69013    2.65919   0.334622    0.0828288 -0.0324854
H -5.77138   -0.730499   4.55842   0.335971    0.0302081 -0.32581  
H -4.12822    3.0927     3.77049   0.0749952  -0.408144  -0.165046 
H -2.81479    2.21152    1.97627   0.303204    0.0388837 -0.645322 
H -1.85125    0.38272   -1.53483   0.151234    0.415861   0.061516 
H -0.571607   0.104711  -3.50919   0.279618    0.179857  -0.142365 
36
Energy=-232.167660114 Properties=species:S:1:pos:R:3:forces:R:3
C -2.94208    0.439662   5.47443   0.324266   -0.421377   -0.709367 
N -3.31438    1.13883    4.25943  -0.472439    1.24565     1.73353  
C -3.94269    2.4134     4.47045  -1.21059    -0.203913    0.573951 
C -2.83206    0.854618   3.04809   1.12683    -0.203313   -3.27354  
C -3.41634   -0.155569   2.26156  -0.989791   -0.00554196  1.18062  
C -2.99754   -0.428839   1.00719   1.11244     0.225636   -1.75235  
C -1.93519    0.288824   0.402563 -0.737213   -0.950114    0.987442 
C -1.33166    0.0537004 -0.892772  0.763861   -1.51563    -0.803923 
C -0.477519  -0.940299  -1.26844  -0.189175    3.68416     0.299393 
C  0.278502  -0.86096   -2.5308   -0.717003   -1.62264    -0.575665 
C  0.902253   0.163897  -3.24773  -0.756953    0.482251    0.754044 
C  1.49376   -0.0672448 -4.46408   0.619921    0.0563414  -0.980772 
C  1.47796   -1.33827   -5.0203   -0.00385998 -0.583651    0.747633 
N  2.15627   -1.71298   -6.212     0.359201    2.15036    -0.972681 
O  1.68425   -2.58403   -6.90111   0.108257   -0.614098    0.0928544
O  3.09233   -0.985478  -6.55331  -0.424677   -0.782407    0.339483 
C  0.861005  -2.36886   -4.31661   0.429102   -0.791414   -1.57328  
C  0.25881   -2.14023   -3.13284   0.526299    0.362102    0.559135 
C -1.38173    1.31256    1.14315   0.565118    0.0217138  -0.284901 
C -1.86493    1.64245    2.37335  -0.0258263  -0.393666    1.71059  
H -1.89033    0.1432     5.41544   0.185822    0.291615    0.248009 
H -3.48495   -0.490961   5.42428  -0.442177   -0.530411    0.669944 
H -3.13647    1.00288    6.40083   0.0143629  -0.232224   -0.659341 
H -4.35083    2.93963    3.57733   0.504256   -0.788672    0.445493 
H -4.77545    2.02838    5.09045  -0.33367     1.26402    -0.0238443
H -3.35502    3.12161    5.04812   0.256259    0.224307    0.0905137
H -4.31727   -0.694251   2.60355   0.761781    0.241991    0.22236  
H -3.49896   -1.19128    0.441473 -0.0289045  -0.210981   -0.224574 
H -1.65052    0.781995  -1.60993   0.0857602   0.265661   -0.56666  
H -0.0495798 -1.57352   -0.541202 -0.0573793  -0.886505    0.509362 
H  0.899823   1.18878   -2.8898   -0.027476   -0.217984    0.211107 
H  1.9776     0.720269  -5.04849  -0.172483   -0.159255    0.403888 
H  0.87539   -3.36046   -4.78318  -0.052622    0.330445    0.273056 
H -0.0981286 -3.00708   -2.62721  -0.547031   -0.134627    0.487321 
H -0.464009   1.7793     0.804881 -0.261119    0.263183   -0.241071 
H -1.32362    2.40301    2.92266  -0.293145    0.13899     0.102241 
36
Energy=-231.518213684 Properties=species:S:1:pos:R:3:forces:R:3
C  0.237717  -2.17124    5.18289  -0.743337   0.636426  -0.490639 
N  0.965841  -1.87883    3.96326   1.46729   -1.77673    3.61024  
C  2.20056   -2.60275    3.88158  -0.14261   -0.934537  -1.76767  
C  0.448396  -1.24974    2.90627  -0.548096   1.31436   -2.95477  
C  0.411793   0.15613    2.85452   0.799203  -0.177073   1.27108  
C -0.045056   0.828627   1.7763   -0.685242   0.367357  -2.10514  
C -0.520744   0.154882   0.623479 -0.496443   0.0359268  1.25357  
C -1.10244    0.692055  -0.594501 -1.49823    1.28273   -1.04409  
C -2.39921    0.756081  -1.01045  -0.298195  -2.35579   -0.544574 
C -3.04249    0.951681  -2.35432   2.7183     2.15182    0.267541 
C -4.28377    0.70165   -2.94601   0.27259   -0.8267     1.13443  
C -4.64494    1.28767   -4.133    -0.375923   0.400397  -1.13087  
C -3.77099    2.14584   -4.78484   0.546159   0.0905351  0.911793 
N -4.06488    2.87816   -5.96659  -2.37616    0.132994  -0.558357 
O -3.53161    2.52927   -6.99144   0.552652   0.232919  -0.138633 
O -4.97661    3.70682   -5.90314   1.08452   -0.589076   0.0938236
C -2.53155    2.40472   -4.20629   0.157712   0.756884  -1.81676  
C -2.16464    1.81256   -3.05264  -0.578077   0.0764867 -0.0170518
C -0.449373  -1.2226     0.640165 -0.596217  -0.216752  -0.222366 
C  0.0931383 -1.89416    1.69391  -0.190583  -0.664083   1.68406  
H -0.623773  -2.80125    4.94109  -0.0161863 -0.470579   0.179726 
H -0.195563  -1.23002    5.48231  -0.147813   0.385344   0.817253 
H  0.849684  -2.63489    5.97267  -0.243474   0.455772  -0.574424 
H  2.24294   -3.55405    4.45985  -0.28842    0.662809  -0.41724  
H  2.21268   -2.82394    2.79666   0.989124  -0.422035   0.350576 
H  3.06885   -2.00343    4.1414    0.124392   0.218892   0.131441 
H  0.859281   0.767504   3.65751  -0.520377  -0.62742   -0.156273 
H -0.023081   1.90206    1.77989  -0.0972698  0.302759  -0.0676452
H -0.326673   1.11271   -1.20083   0.283486   0.303654  -0.560264 
H -3.14822    0.223514  -0.492439 -0.471317  -0.403436   1.71767  
H -4.98745   -0.0016126 -2.51153   0.134259   0.155128   0.202656 
H -5.6053     1.09876   -4.62067   0.275722  -0.0689453  0.428466 
H -1.87131    3.09361   -4.74546  -0.142364  -0.242837   0.320317 
H -1.24146    2.14805   -2.64069   0.365205  -0.197031   0.308984 
H -0.95037   -1.79168   -0.134203  0.373516   0.0578885 -0.21609  
H  0.0373153 -2.97547    1.66469   0.312205  -0.0480631  0.0992334
36
Energy=-232.337021901 Properties=species:S:1:pos:R:3:forces:R:3
C -3.25677    5.35054  -0.336093   -0.829481  -0.651734  -0.206682 
N -3.23588    4.26057  -1.2953     -1.96791    2.22543    0.451097 
C -3.41973    4.63173  -2.66844     1.53495    1.01787   -0.394952 
C -2.77616    3.04722  -0.983584    1.1688    -3.47109   -0.077508 
C -3.62087    2.08952  -0.39218    -0.997625   1.07245   -0.314718 
C -3.21032    0.831985 -0.120931    1.30204   -1.7513     0.0228051
C -1.89372    0.397308 -0.415611   -0.843243   0.945001   0.703709 
C -1.2753    -0.881116 -0.122285    0.170822  -0.924888   1.4234   
C -0.636342  -1.29827   1.00751     0.256597   0.25375   -3.44052  
C  0.121618  -2.55174   1.02554    -0.63197   -0.327078   1.41432  
C  0.66805   -3.33995   0.00890848 -0.622195   0.565022  -0.503656 
C  1.2871    -4.53417   0.279864    0.379756  -1.01599   -0.130318 
C  1.37783   -4.99568   1.5852     -0.352243   0.504984   0.38505  
N  2.04058   -6.19463   1.9563      1.1634     0.275377   0.690602 
O  2.21897   -7.02441   1.09836    -0.0747842 -0.549018  -0.302405 
O  2.50769   -6.26013   3.09624    -0.703589  -0.0592463 -0.896642 
C  0.83875   -4.22023   2.60795     0.606921  -1.41197    0.881532 
C  0.209537  -3.05836   2.34272     0.478752   0.640894  -0.434777 
C -1.06696    1.31006  -1.03704     0.582608  -0.183126   0.278154 
C -1.51165    2.5488   -1.38841    -0.424327   1.72209    0.543854 
H -3.86363    5.04539   0.521895    0.363863  -0.0656468  0.294516 
H -3.85675    6.09414  -0.83645     0.187266   0.754069   0.101519 
H -2.27988    5.73647  -0.00446954 -0.190827  -0.181473  -0.25975  
H -4.16235    5.44593  -2.83202     0.433556  -0.613968   0.378607 
H -2.39997    5.00786  -2.87998    -0.387492   0.385307  -1.36523  
H -3.65353    3.81248  -3.34281    -0.0136679 -0.194176   0.334857 
H -4.69175    2.29995  -0.225579    0.767146   0.291677   0.10756  
H -3.9061     0.133576  0.304366   -0.0863267 -0.260556   0.171285 
H -1.39475   -1.55399  -0.946526    0.0818831 -0.614525  -0.240456 
H -0.390615  -0.604637  1.76347    -0.261748   0.399158   0.860873 
H  0.580593  -3.05819  -1.03582     0.0438653  0.227269   0.210638 
H  1.71182   -5.17324  -0.499247   -0.16684    0.399433   0.138552 
H  0.93645   -4.61274   3.62656    -0.088073   0.249881  -0.363297 
H -0.0816416 -2.49162   3.19626    -0.559633   0.474343   0.145591 
H -0.0092632  1.09345  -1.13112    -0.11028   -0.21672   -0.371327 
H -0.778371   3.23281  -1.79785    -0.209966   0.0884926 -0.236287 
36
Energy=-231.981709721 Properties=species:S:1:pos:R:3:forces:R:3
C -4.74048   2.91284    3.58442   0.169284   -0.43263   -0.831964 
N -4.44908   1.52006    3.30421  -1.12998     0.213686   1.89684  
C -5.30875   0.564863   3.94643  -0.138473    0.587483   1.26404  
C -3.67013   1.10121    2.30494   1.74283    -1.52887   -2.36903  
C -2.2713    1.06066    2.45361  -0.0995899   0.520551   1.2991   
C -1.45493   0.583727   1.48945   0.385065   -0.785434  -1.2396   
C -1.96047   0.0931445  0.259414  1.14023    -0.346823   0.941431 
C -1.1128   -0.451325  -0.772208  1.45524     0.19096   -0.348953 
C  0.205548 -0.783035  -0.66903   1.67464     1.41379    0.262916 
C  1.35241  -0.894017  -1.62715  -3.11504    -0.935804  -1.52718  
C  2.69836  -1.25529   -1.52085  -0.344235    0.478228   1.10526  
C  3.44029  -1.59513   -2.62396   0.793059   -0.191061  -0.830526 
C  2.86548  -1.57907   -3.88669  -0.881273   -0.0600786  0.300945 
N  3.50193  -2.00095   -5.08526   2.0806     -1.04051    0.564498 
O  3.67068  -1.18173   -5.95521  -0.475128    0.137365  -0.479009 
O  3.99979  -3.1297    -5.08566  -0.686442    0.851407  -0.0660817
C  1.52532  -1.22214   -4.0072    0.584977    0.103683  -1.78936  
C  0.800399 -0.865249  -2.92863   0.328611   -0.3503     0.118323 
C -3.33236   0.0837525  0.115731 -0.186473    0.160107  -0.775324 
C -4.15606   0.483789   1.12428  -0.700383    1.28844    0.659448 
H -5.5979    3.21481    2.97517  -0.426688    0.172586   0.255738 
H -3.91274   3.47024    3.17524   0.434265    0.397868   0.280763 
H -4.92299   3.13071    4.64859   0.224023   -0.204623  -0.45796  
H -4.87772  -0.440717   4.15663   0.0649128   0.874209  -0.408132 
H -5.41896   1.12953    4.89254  -0.664194   -1.08734    0.193432 
H -6.28363   0.431612   3.48547  -0.262444   -0.0336197 -0.204579 
H -1.79287   1.31923    3.41437  -0.564499    0.283258  -0.54578  
H -0.396784  0.54941    1.66807   0.217118   -0.0101888 -0.0091715
H -1.59676  -0.480451  -1.72685  -0.24333    -0.28215   -0.381939 
H  0.722763 -0.621653   0.236189 -0.278644   -0.111535   1.77613  
H  3.21729  -1.23434   -0.567555 -0.274892   -0.114797   0.0309255
H  4.49717  -1.87007   -2.56725  -0.422624    0.0874866  0.257387 
H  1.1036   -1.22871   -5.01878   0.0186468   0.0192865  0.425278 
H -0.237026 -0.704438  -3.10863  -0.351924    0.322136   0.215896 
H -3.765    -0.118015  -0.857209 -0.00108035 -0.442092   0.108992 
H -5.21559   0.523137   0.90279  -0.0661744  -0.144671   0.307243 
36
Energy=-232.631069802 Properties=species:S:1:pos:R:3:forces:R:3
C -6.16632   -0.379141  -3.00213    0.397657   0.846334    0.937469 
N -5.42687   -1.21496   -2.07453   -3.18389    0.0741288  -1.69695  
C -5.98207   -2.53023   -1.94396    1.3347    -1.06653    -0.629163 
C -4.1991    -0.925515  -1.63914    3.10864   -0.278845    1.36334  
C -4.01189   -0.0928057 -0.520196  -1.52647    0.0605035   0.0630298
C -2.78914    0.171449  -0.0116862  1.62605   -0.25067     0.247464 
C -1.61116   -0.37603   -0.578991  -0.784629   0.393113    1.22756  
C -0.298313  -0.150682  -0.0253146  0.424642   0.79396     1.01412  
C  0.0162823  0.254565   1.23783    0.0615132 -0.135388   -1.57304  
C  1.31274    0.689291   1.72102    0.40042    0.30908    -0.0364518
C  2.51905    0.0246047  1.48351   -0.25994   -0.477756   -0.106069 
C  3.71911    0.542773   1.90082    1.21027    0.228918    0.20237  
C  3.76118    1.74954    2.58425   -0.823404   0.360903   -0.311919 
N  4.94558    2.43096    2.97513    1.84165   -1.30373    -0.804253 
O  5.08312    2.71044    4.14105   -0.255153   0.592576    0.278944 
O  5.835      2.52934    2.12588   -0.870635   0.165184    0.604319 
C  2.5672     2.42298    2.82683    1.24619    0.810328    0.925445 
C  1.38493    1.90533    2.43894   -0.703033  -0.618976   -0.75825  
C -1.78069   -1.23066   -1.64843    0.68012    0.205693   -0.537665 
C -3.02078   -1.56385   -2.10323   -1.17864    0.512659   -0.956652 
H -5.65484    0.581952  -3.11267    0.15639   -0.206676   -0.267287 
H -7.06559   -0.14168   -2.45603   -0.981053   0.105587   -0.398665 
H -6.3663    -0.829349  -3.98729    0.158788   0.0142917   0.404526 
H -6.67897   -2.84077   -2.75578    0.588507   0.468088    0.439285 
H -5.05235   -3.12906   -2.00002   -0.782683  -0.807997    0.185376 
H -6.4694    -2.70181   -0.988082  -0.113461   0.126181    0.205787 
H -4.87282    0.291892   0.053935   0.286984  -0.0740424  -0.779255 
H -2.70714    0.79062    0.861621   0.0736576  0.166106    0.16148  
H  0.467854  -0.216997  -0.770291   0.597122  -0.276271   -0.0676509
H -0.749273   0.457723   1.9347    -0.897859  -0.00221723  0.542436 
H  2.54506   -0.948013   1.00201   -0.244073   0.213225   -0.0453682
H  4.67413    0.0359964  1.73673   -0.447867   0.0371409  -0.0894756
H  2.64034    3.37669    3.36186   -0.208454  -0.35216    -0.241354 
H  0.540378   2.53842    2.58193   -0.758265  -0.0916668   0.0864869
H -0.916923  -1.54146   -2.22445    0.0538622 -0.346108    0.290447 
H -3.06534   -2.17489   -2.99645   -0.227642  -0.194968    0.119577 
36
Energy=-231.960792983 Properties=species:S:1:pos:R:3:forces:R:3
C -3.33894   -4.67756  -2.66274   -0.436142   0.258579   1.03852  
N -2.55849   -4.4297   -1.46374   -1.75671   -1.40309   -0.233008 
C -2.05287   -5.5881   -0.784843   0.739665  -1.01708   -1.47825  
C -2.06668   -3.22537  -1.1663     1.66294    2.80232    1.42593  
C -2.84517   -2.28479  -0.466478  -1.04357   -0.968078  -0.0068983
C -2.36155   -1.08089  -0.091969   1.14692    1.1438     0.387728 
C -1.03157   -0.687507 -0.384565  -0.869903  -0.162514   1.26778  
C -0.474538   0.570785  0.0483307 -0.554889   1.29673    0.517668 
C -0.915655   1.37656   1.05574   -2.34703    1.15899   -1.51089  
C -0.83873    2.87144   1.19543    3.02153   -1.37267   -0.158373 
C -1.67586    3.9614    1.44959   -0.750072  -1.0137    -0.355121 
C -1.17026    5.20939   1.7136     0.0976047  0.99034    0.0529714
C  0.200888   5.42137   1.72573    0.412008  -0.746745   0.455318 
N  0.817435   6.64269   2.11174   -1.54753    1.28731   -0.994381 
O  2.01704    6.75378   2.04083    0.380995  -0.0912809  0.370088 
O  0.0429359  7.57868   2.3263     0.624569  -0.458525   0.320434 
C  1.04659    4.34435   1.47524    1.23365    1.311      0.0274159
C  0.552758   3.12271   1.19253   -0.207563   0.368401   0.253218 
C -0.24123   -1.61568  -1.03007    0.490842   0.457279  -0.573508 
C -0.70564   -2.86113  -1.32815   -0.872108  -0.842663  -1.15596  
H -4.14196   -3.93614  -2.71728    0.264162   0.223447  -0.267475 
H -3.84408   -5.60149  -2.42938   -0.136453  -0.576221  -0.546563 
H -2.78176   -4.71859  -3.612      0.0249268 -0.027464   0.364856 
H -2.83505   -6.31031  -0.456564   0.251929   0.631549  -0.258845 
H -1.47224   -6.02105  -1.62243    0.335332  -1.1253     0.827613 
H -1.39147   -5.39236   0.054709  -0.155366   0.371481  -0.119663 
H -3.85465   -2.54073  -0.100044   0.477987  -0.0309079 -0.677295 
H -2.99103   -0.413452  0.465752  -0.0992671  0.206772   0.102107 
H  0.301702   0.911426 -0.605745   0.48176    0.339827  -0.116325 
H -1.77093    1.10841   1.61215   -0.821846  -1.15652    0.630445 
H -2.75646    3.8697    1.40068    0.127154  -0.246944   0.105474 
H -1.80494    6.07928   1.90409    0.0560738 -0.479193  -0.0466552
H  2.12319    4.5479    1.50124   -0.393017  -0.186767   0.0345092
H  1.27624    2.34509   1.11252    0.0418101 -0.569277  -0.312824 
H  0.720391  -1.3126   -1.42746    0.192971  -0.103553   0.418294 
H -0.050714  -3.50082  -1.907     -0.0733671 -0.269336   0.211668 
36
Energy=-232.571007697 Properties=species:S:1:pos:R:3:forces:R:3
C -6.47906  -1.81894   -1.46187   -0.0571817 -0.25272    0.667683 
N -5.79809  -1.56857   -0.204537  -2.10964    0.10105    0.199833 
C -6.47201  -1.9227     1.01335   -1.47353   -0.277205  -0.757781 
C -4.49614  -1.2818    -0.146018   3.33644    0.87969    0.882116 
C -4.03983   0.0316521 -0.363104  -1.32392    0.397653  -0.178285 
C -2.73829   0.373239  -0.249792   1.53872   -0.174421   0.473822 
C -1.745    -0.577296   0.0952581 -0.53038    1.38576    0.0473185
C -0.35528  -0.229869   0.26221    0.834093   1.31645   -0.235193 
C  0.176677  1.01705    0.406881  -0.394706  -1.37669   -0.363671 
C  1.56657   1.44141    0.377437   0.770187  -0.467254  -0.426725 
C  2.5396    1.03776    1.29596   -0.366127  -0.0706191  0.425356 
C  3.86335   1.35716    1.12719    1.07917    0.253828   0.32243  
C  4.26915   2.10497    0.0311781 -0.489627  -0.483216  -0.729743 
N  5.63026   2.36674   -0.283853   0.553563   0.859852   1.93714  
O  5.93071   2.76696   -1.38202    0.0296225 -0.258817  -0.382739 
O  6.40246   2.32479    0.677348  -0.154797  -0.330619  -0.782343 
C  3.31066   2.51288   -0.892316   1.41822    0.727337  -0.514617 
C  2.00673   2.22084   -0.71715   -0.898786  -0.657087   0.387412 
C -2.18177  -1.85955    0.355808   0.636023  -0.46156   -0.331573 
C -3.50543  -2.18003    0.32618   -1.2748    -0.416965  -1.02921  
H -7.47749  -2.18544   -1.20424   -0.0779131  0.406742  -0.417749 
H -5.9829   -2.67514   -1.89085    0.300736  -0.19627   -0.914182 
H -6.54445  -0.966009  -2.15574    0.210466  -0.264472   0.378042 
H -6.68451  -1.08246    1.71335    0.339467  -0.25752   -0.557866 
H -7.41339  -2.2605     0.538139  -0.14261   -0.0892235  1.50194  
H -6.03562  -2.74053    1.5802     0.256505  -0.0929211 -0.0075319
H -4.74934   0.860888  -0.529767   0.173852  -0.772159  -0.254373 
H -2.45005   1.39679   -0.398174   0.109096   0.202984  -0.0624587
H  0.291437 -1.07502    0.144428   0.511632  -0.261535   0.293734 
H -0.449259  1.86589    0.381153  -0.955504   0.662987   0.0667551
H  2.27627   0.497547   2.20002   -0.191725  -0.0640476 -0.298823 
H  4.64069   1.06256    1.83765   -0.400073  -0.0372694 -0.181598 
H  3.66936   3.09462   -1.74911   -0.277363  -0.278533   0.26828  
H  1.36602   2.49059   -1.52414   -0.755869   0.167545  -0.082083 
H -1.45731  -2.65927    0.456309   0.0245132  0.0989054  0.447757 
H -3.75805  -3.22451    0.462021  -0.247758   0.0803468  0.208933 
36
Energy=-233.662375578 Properties=species:S:1:pos:R:3:forces:R:3
C  3.0928    3.83763  -3.76032   -1.64586     0.213457   0.339659 
N  1.81984   3.092    -3.7958     0.630196    0.644391   0.0329716
C  1.01718   3.19572  -4.99414    0.362628    0.381989   0.32761  
C  1.53062   2.21276  -2.78267   -0.215748   -0.737958  -0.360293 
C  1.79439   2.47848  -1.44107    0.0938192   0.858546   0.255922 
C  1.56229   1.57719  -0.438767  -0.0533518  -1.03957   -0.407227 
C  1.05344   0.27991  -0.701402   0.357459    1.54292   -0.614687 
C  0.814357 -0.684596  0.313308  -0.2603     -0.239666   0.536481 
C  1.15828  -0.642517  1.62572    0.101413   -0.194865  -1.18063  
C  0.975675 -1.69438   2.58485   -0.0825347  -0.398912   0.180554 
C  0.911267 -3.06693   2.2866    -0.00790697 -0.0367821 -0.332546 
C  0.695357 -3.991     3.29908    0.152703    0.117094  -0.950211 
C  0.580815 -3.58344   4.61129   -0.15367    -0.146848   0.245217 
N  0.315969 -4.51787   5.6494     0.102059   -1.0157    -0.453312 
O  0.443854 -5.70041   5.3458    -0.107122    0.305896   0.316704 
O -0.023959 -4.12868   6.74629    0.0489443   0.184924   0.0121605
C  0.669628 -2.24434   4.91634   -0.744452    0.30735    1.63756  
C  0.849382 -1.33539   3.93353    0.142903    0.545609  -0.568144 
C  0.749055  0.02265  -2.06862   -0.0355498  -0.23236    1.85223  
C  0.983041  0.932728 -3.03821    0.0259549   0.364338  -1.57453  
H  3.63856   3.56744  -4.62659    0.624939   -0.070343  -0.992568 
H  3.6313    3.51156  -2.90395    0.473012   -0.217348   0.694905 
H  2.9946    4.94071  -3.70224   -0.291026   -0.503697  -0.146436 
H  1.55649   2.98571  -5.91675    0.259656   -0.256695   0.0223842
H  0.172387  2.54705  -4.90196   -0.430529   -0.419026  -0.0435821
H  0.631689  4.21151  -5.09488    0.0092798   0.243682   0.0874791
H  2.10448   3.46755  -1.1119     0.171593   -0.0957427 -0.365706 
H  1.83171   1.88716   0.545252  -0.0999924  -0.0460868  0.522471 
H  0.187614 -1.46933  -0.0554075 -0.0654955  -0.771501   0.0757562
H  1.68367   0.228065  1.9571     0.15222     0.303208   0.342796 
H  1.04422  -3.39595   1.24458   -0.184549    0.138801   0.662093 
H  0.570968 -5.02778   3.06492    0.0992073  -0.359633  -0.0741173
H  0.437024 -1.943     5.95207    0.437207   -0.10069   -0.568596 
H  0.851542 -0.299663  4.17629    0.0807262   0.621036   0.153822 
H  0.315648 -0.930749 -2.29057   -0.0614914  -0.326953  -0.260857 
H  0.777338  0.606299 -4.07492    0.113657    0.437133   0.594665 
36
Energy=-232.765162397 Properties=species:S:1:pos:R:3:forces:R:3
C -0.647355   2.86701    4.7524    1.24613   -1.05215   -0.199185  
N -0.334469   1.45192    4.47428   0.516508   0.960028   0.484495  
C -0.596411   0.479989   5.51346  -0.691022  -0.153428  -0.859743  
C  0.0745382  1.09898    3.21283  -0.266506  -0.739093  -0.586468  
C  0.9572     1.86331    2.45335   0.286007   0.435315   0.728101  
C  1.31632    1.54242    1.17317  -0.56143   -1.28182   -1.26644   
C  0.787531   0.406195   0.509682 -0.465217   0.0253338  2.82748   
C  1.0114    -0.0639723 -0.821847  1.87256   -0.669152  -2.0649    
C  2.09322   -0.750198  -1.27046  -0.40711    1.42968    1.4868    
C  2.61561   -1.05786   -2.58663  -0.864385  -0.146363  -1.62403   
C  3.47725   -0.26472   -3.36479  -0.003432   0.105659   0.724608  
C  3.70371   -0.581556  -4.69669   0.340093   0.285962   0.554486  
C  3.12187   -1.69546   -5.26396  -0.21819    0.143057  -0.042436  
N  3.30753   -1.99756   -6.64067   1.05113    0.273727  -0.745686  
O  4.42494   -1.75811   -7.08896  -0.584405  -0.0770565  0.103501  
O  2.39436   -2.45456   -7.29448  -0.0215072 -0.0584289  0.334066  
C  2.2984    -2.49321   -4.50265  -0.877552  -1.03911   -1.40639   
C  2.04845   -2.17527   -3.21391  -0.065658   0.353923   0.845257  
C -0.0855167 -0.394898   1.29971   1.0827     0.710266  -1.32275   
C -0.419462  -0.0579157  2.56384  -0.943875  -0.136716   1.62445   
H -1.34718    2.8762     5.54703  -0.578903   0.189109   0.821202  
H -1.11171    3.27107    3.88592  -0.362566   0.446991  -0.793988  
H  0.221617   3.50823    5.00446  -0.186412  -0.486906   0.00513878
H  0.145184  -0.31075    5.61806   0.337869   0.281684  -0.192315  
H -0.731689   0.987741   6.4445    0.15119    0.255727   0.559136  
H -1.53842   -0.0191057  5.28086  -0.326585  -0.270042   0.133243  
H  1.49014    2.70669    2.8863   -0.428479  -0.0132077  0.101505  
H  1.97784    2.22154    0.685169  0.389164   0.0756341 -0.491274  
H  0.214649   0.184864  -1.49105  -0.217582   0.213011  -0.653591  
H  2.79658   -1.07407   -0.532801  0.464069   0.102009   0.752014  
H  3.97456    0.600758  -2.90071  -0.412769  -0.408896  -0.388436  
H  4.29864    0.0625457 -5.31023   0.302397   0.172511  -0.145646  
H  1.74378   -3.29297   -5.02268   0.478106   0.252844   0.449807  
H  1.35971   -2.76407   -2.65656  -0.364122  -0.365685   0.350827  
H -0.460427  -1.28719    0.842177 -0.269076  -0.28835   -0.0478103 
H -1.15986   -0.709944   3.06415   0.598857   0.473922  -0.0550203 
36
Energy=-233.160023629 Properties=species:S:1:pos:R:3:forces:R:3
C  3.04021    5.52542  -0.759476   0.0725911  -1.16274    0.431543 
N  3.18675    4.52877   0.31923    0.0379765  -0.1097    -1.13515  
C  3.71969    4.9636    1.59205   -1.08507    -0.356955   0.0275378
C  2.69121    3.26693   0.106345  -0.532363   -0.409907   0.772061 
C  2.82197    2.58801  -1.10282    0.661218    0.26281   -0.3833   
C  2.27482    1.35587  -1.33356   -1.24752    -0.799411   0.700729 
C  1.50244    0.683954 -0.352331   0.484385    1.33948    1.28197  
C  0.728554  -0.523517 -0.45057    0.0499104  -0.699772  -0.587254 
C  0.579296  -1.54931   0.42576   -0.790607    1.73511   -1.03271  
C -0.127148  -2.77948   0.131318   0.343356   -0.432519  -0.176045 
C -1.22429   -3.04475  -0.707096   0.168742    0.645661  -0.185306 
C -1.66014   -4.34897  -0.893294  -0.109518    1.02946   -0.126741 
C -1.00344   -5.40287  -0.29399   -0.83103     0.0850738 -0.473644 
N -1.50032   -6.72472  -0.462256   0.869808   -0.721509   0.477707 
O -0.821587  -7.58889   0.0849723 -0.465108   -0.12883   -0.246075 
O -2.5013    -6.9515   -1.10786    0.0110182   0.328164   0.0107181
C  0.0881638 -5.15533   0.506781   0.261482   -1.61989    1.07966  
C  0.500691  -3.88658   0.717756  -0.0993322   0.479103   0.292051 
C  1.40084    1.36197   0.895899   0.263101   -1.10034   -1.05973  
C  1.9557     2.57605   1.09899    0.305717    1.33259    1.01057  
H  4.00924    5.90807  -0.94881    1.01479     0.553397  -0.565256 
H  2.43269    6.31096  -0.380629  -0.681496    0.839251   0.261375 
H  2.58315    5.16535  -1.70353    0.335161   -0.207683   0.864817 
H  4.61451    4.44593   1.93482    0.158567   -0.146843  -0.454298 
H  3.89232    6.01796   1.55383    0.267115    0.575321  -0.071772 
H  2.96016    4.79077   2.35613   -0.062439    0.0810414  0.279927 
H  3.46255    2.96625  -1.89613   -0.212331    0.276522   0.197609 
H  2.42017    0.951069 -2.30925   -0.00593642 -0.52054   -0.352243 
H  0.270167  -0.56771  -1.41623   -0.206438   -0.627178  -0.623064 
H  0.957062  -1.39553   1.41439    0.435564   -0.417776   0.300087 
H -1.72293   -2.20725  -1.21865    0.182415   -0.533581   0.362586 
H -2.53982   -4.54605  -1.46996   -0.227221   -0.0570692 -0.2955   
H  0.502351  -6.00424   1.07726    0.0284836   0.519415  -0.536553 
H  1.30521   -3.70566   1.38983    0.520204    0.0626582  0.319183 
H  0.86624    0.855387  1.67285   -0.25506     0.0753883  0.287487 
H  1.75732    3.04614   2.08047    0.339871   -0.168207  -0.652983 
36
Energy=-232.597167853 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92457  -0.352112  -1.03896     0.00590479 -0.215403   1.45684   
N  6.13408   0.0657561  0.135057    1.28269    -0.257784  -0.502869  
C  6.82367   0.83474    1.14715    -0.13543    -0.385744   0.00967667
C  4.77631  -0.133112   0.136826   -0.415444    0.70203    0.147279  
C  4.17292  -1.29409   -0.34083     0.517088   -0.599473   0.131576  
C  2.81712  -1.46631   -0.395203   -1.21003     0.991639   0.203953  
C  1.91632  -0.449959   0.0127562   1.29624     1.47793    0.250663  
C  0.492779 -0.417192  -0.188985   -0.908989   -0.612883  -0.0709318 
C -0.46463   0.526087   0.00097313  1.88999    -0.300699  -1.80568   
C -1.90609   0.421028  -0.2547     -0.698459   -0.987244   0.600444  
C -2.76296   0.487573  -1.36752     1.26687     0.0373538 -0.0196945 
C -4.12694   0.286497  -1.21016     0.364209    0.229211  -0.218054  
C -4.65533  -0.019145   0.0261634   0.297964    0.627523  -0.397462  
N -6.06058  -0.161133   0.189985   -1.2272     -1.17719    0.0939982 
O -6.45546  -1.3215     0.257322    0.167418    0.711145   0.0325887 
O -6.78393   0.809847   0.254454    0.491929   -0.0786111 -0.100284  
C -3.82085  -0.113199   1.11654    -1.59603     0.0572639  1.43404   
C -2.49607   0.110824   0.977958    0.385803    0.281489  -0.280617  
C  2.53412   0.721756   0.535737   -0.920561   -1.18662   -0.354919  
C  3.87601   0.863835   0.583147    1.32596     0.907844   0.373861  
H  6.76907   0.365755  -1.80169     0.0851476   0.806798  -0.957954  
H  6.53261  -1.28471   -1.365      -0.156871   -0.822597  -0.425647  
H  8.01058  -0.483195  -0.85676    -0.738011    0.237469   0.294857  
H  7.738     1.32005    0.808551   -0.239013    0.0142498 -0.392849  
H  6.14377   1.55857    1.54308    -0.175884    0.62876    0.309637  
H  7.11578   0.184169   1.97299     0.065483   -0.233285   0.17928   
H  4.76192  -2.17093   -0.599649    0.117286    0.325806  -0.12319   
H  2.47551  -2.38839   -0.807537   -0.477288   -0.400513  -0.0928461 
H  0.226529 -1.39479   -0.532481   -0.894114   -0.500734  -0.263976  
H -0.126521  1.51515    0.227238   -0.0100501   0.506716   0.380355  
H -2.33592   0.690465  -2.3616     -0.334799   -0.0463883  0.569852  
H -4.78943   0.410887  -2.04134    -0.128445   -0.0479042 -0.355848  
H -4.29182  -0.222278   2.10847     0.427576   -0.237869  -0.516303  
H -1.87294   0.0982772  1.84007     0.328587   -0.107216   0.50189   
H  1.87855   1.48619    0.898983    0.012917    0.361773   0.0648404 
H  4.25176   1.84068    0.941231   -0.0624518  -0.706838  -0.156506  
36
Energy=-232.731538413 Properties=species:S:1:pos:R:3:forces:R:3
C  4.48689   4.63293    0.43365    0.704125  -1.01628   -1.15254  
N  4.93828   3.23168    0.331702   0.0243583  1.0596    -0.576816 
C  6.34901   2.97532    0.524761  -0.621506  -0.67975    0.662007 
C  4.00541   2.23545    0.188886   0.0940111 -0.699268   0.501803 
C  2.88657   2.3477    -0.63311    0.137905   0.579902  -0.652982 
C  1.92572   1.37887   -0.727629  -0.0497239 -0.71599    1.01463  
C  1.98837   0.185253   0.0353928  0.742253   2.0574    -0.333973 
C  0.97115  -0.804999  -0.0237199 -1.30007   -1.33817   -0.628369 
C -0.355741 -0.689821  -0.285612  -0.469426   1.69225    0.0515752
C -1.52685  -1.56844   -0.378948   1.32822   -1.63258    0.390232 
C -2.84203  -1.44787    0.103525   0.568324   0.902844  -0.115961 
C -3.6787   -2.55459    0.13114    0.0967058  0.630806  -0.0950911
C -3.24901  -3.77392   -0.348164  -0.251302   0.635038  -0.138074 
N -4.10906  -4.90482   -0.28984   -0.265725  -1.42185    0.75234  
O -3.92372  -5.64326    0.673108  -0.174875   0.402774  -0.575567 
O -4.92974  -5.11035   -1.15841    0.269751   0.379275   0.155487 
C -1.97227  -3.89526   -0.847483   0.0285679 -2.09313   -0.101696 
C -1.14113  -2.83054   -0.850193   0.142949   0.311051   0.115148 
C  3.1513    0.0549248  0.847011  -1.67264   -0.671172  -1.01571  
C  4.08796   1.02486    0.917785   1.35337    0.650321   0.593986 
H  4.67757   4.95399    1.42453    0.300096   0.562349   1.02391  
H  3.43685   4.64287    0.269327  -0.840543   0.0847594 -0.120131 
H  4.95211   5.33407   -0.288695   0.0260083 -0.555035   0.25431  
H  6.89806   2.64265   -0.355036  -0.248989   0.181592  -0.360428 
H  6.80424   3.85004    0.937778   0.325087   0.5576     0.086615 
H  6.45408   2.17989    1.26423    0.189379  -0.0810329  0.108711 
H  2.77672   3.17817   -1.32666    0.169534   0.115565   0.335964 
H  1.10207   1.5933    -1.36995   -0.427027  -0.255072  -0.314703 
H  1.42431  -1.77114    0.0522949 -0.194746  -0.836896   0.54227  
H -0.725355  0.296746  -0.469517   0.159394   1.10547    0.250655 
H -3.19887  -0.465006   0.447593   0.182894  -0.639995  -0.0186694
H -4.65341  -2.48255    0.56701   -0.350359   0.161734   0.0407883
H -1.61757  -4.91084   -1.09327   -0.163448   0.661318  -0.185325 
H -0.13709  -2.95468   -1.1791     0.485666  -0.0914469 -0.242396 
H  3.25116  -0.858794   1.39585    0.119291  -0.223056   0.34691  
H  4.91525   0.854272   1.63201   -0.417505   0.21907   -0.598918 
36
Energy=-233.101317606 Properties=species:S:1:pos:R:3:forces:R:3
C  5.01167  -3.19971   -3.06152   0.0229241  0.145423   1.64446   
N  5.12724  -2.13736   -2.04379   0.149181  -1.22919   -0.882689  
C  6.42742  -1.52755   -1.87337  -0.269728  -0.238676   0.493056  
C  3.98924  -1.67536   -1.43174   0.0448653  0.931953   0.0644018 
C  2.94843  -2.50682   -1.02493   0.344396  -0.78432    0.138595  
C  1.78856  -2.03941   -0.47083  -0.742577   1.45098   -0.0711835 
C  1.54946  -0.653087  -0.292544  1.59795    0.615653  -0.682001  
C  0.346793  0.0270411  0.106543 -0.481864  -0.66837    0.446807  
C  0.157001  1.18793    0.783892  0.109125  -1.37522   -0.893171  
C -1.10184   1.61066    1.33515  -0.223091   0.151893   0.245895  
C -2.31695   0.903337   1.32118   0.295685  -0.303012  -0.234808  
C -3.44089   1.43612    1.93644   0.311134  -0.526246  -0.34898   
C -3.37417   2.64211    2.60146   0.087629  -0.6488     0.01734   
N -4.54046   3.18734    3.20521  -1.07785    1.14509   -0.0899    
O -5.12297   4.03096    2.53      0.283806  -0.495204   0.434172  
O -4.88625   2.84586    4.31607   0.273821  -0.174112  -0.336415  
C -2.18225   3.32889    2.64374  -0.751903   1.78625    0.541318  
C -1.09097   2.83222    2.02176   0.563753  -0.343503  -0.566317  
C  2.62907   0.193656  -0.674088 -1.04772   -0.673205   0.764349  
C  3.76627  -0.294602  -1.21399   1.52616    0.277559  -0.640874  
H  5.6999   -2.96638   -3.83169   0.721351   0.028132  -0.766908  
H  4.0276   -3.15762   -3.46091  -0.889555  -0.065759  -0.354497  
H  5.18752  -4.2315    -2.69508   0.0988985  0.503437   0.0805746 
H  7.18544  -1.85102   -2.58537  -0.431926  -0.0701498 -0.210303  
H  6.30732  -0.466066  -1.91546   0.235122   0.77879   -0.175133  
H  6.82143  -1.76645   -0.884302  0.0561375 -0.0869713  0.237211  
H  3.0543   -3.58917   -1.03359   0.17048    0.195243  -0.341313  
H  1.05435  -2.77289   -0.226065 -0.518022  -0.132619   0.323156  
H -0.490251 -0.578098  -0.17226  -0.791674  -0.206959   0.302111  
H  1.0174    1.80671    0.927392  0.162145   0.319944   0.422155  
H -2.35987  -0.0788894  0.826084 -0.130577   0.674491   0.269592  
H -4.38396   0.93576    1.86242  -0.254335  -0.300525   0.0522732 
H -2.19884   4.3494     3.06315   0.241107  -0.685832  -0.00344057
H -0.194168  3.40426    2.00782   0.527794   0.316983   0.0853517 
H  2.4973    1.24231   -0.50368   0.102567   0.315675  -0.200895  
H  4.51264   0.453531  -1.54088  -0.315218  -0.628829   0.236007  
36
Energy=-232.656684881 Properties=species:S:1:pos:R:3:forces:R:3
C  2.16634  -4.37559    3.55804   1.13525    0.8865     0.124481 
N  2.82229  -3.05427    3.50961  -0.196212  -0.942236  -0.271321 
C  4.09805  -2.88547    4.16976   0.0083527 -0.964579  -0.520522 
C  2.29014  -2.08374    2.69843   0.562113   0.514431  -0.806339 
C  0.922431 -1.84403    2.58893  -0.272362  -0.196126   0.821373 
C  0.389793 -0.918219   1.73455   0.701053   0.863074  -0.978845 
C  1.20267  -0.143765   0.868352  1.29598   -2.26924    0.399682 
C  0.679972  0.683199  -0.178823 -1.16003    1.30805   -1.22302  
C  0.821811  0.742806  -1.52746   1.58096   -1.14117    0.144105 
C  0.418158  1.63105   -2.62033  -1.16237    1.18157    1.31107  
C  1.15107   2.21705   -3.66745   0.429318  -0.826619   0.339076 
C  0.601966  3.25479   -4.40718   0.526373  -0.748845   0.0370728
C -0.67878   3.6985    -4.15437   0.590607  -0.0164268 -0.60713  
N -1.20396   4.78805   -4.9024   -0.972589   0.70251    0.498465 
O -1.98122   5.50156   -4.27495   0.209454  -0.088666  -0.435454 
O -0.910394  4.95876   -6.06639   0.298914  -0.236551   0.233847 
C -1.41402   3.11276   -3.14916  -1.54811    1.34572    0.217461 
C -0.876254  2.12257   -2.40434   0.211172  -0.17695    0.167943 
C  2.60289  -0.362903   1.00781  -1.70195    0.710673  -0.740661 
C  3.10282  -1.27987    1.86358   1.23585   -0.853963   0.846609 
H  1.22236  -4.27966    3.08797  -0.759034  -0.0843123 -0.547128 
H  2.01305  -4.59758    4.58609  -0.215673  -0.480214   1.01009  
H  2.73092  -5.21711    3.10759   0.0425458  0.669564  -0.0168522
H  4.88403  -2.48154    3.53317  -0.114757   0.149636  -0.0817939
H  3.97766  -2.27849    5.04156  -0.022906   0.632644   0.576767 
H  4.45343  -3.86106    4.50518  -0.065901  -0.0645745 -0.0347131
H  0.210963 -2.31578    3.26275   0.267776  -0.240127  -0.136743 
H -0.674    -0.846624   1.72112  -0.497369   0.302982  -0.2063   
H  0.015525  1.35414    0.32408  -0.655474   0.993174  -0.247999 
H  1.4045   -0.0291176 -1.98392   0.917873  -0.728866   0.159209 
H  2.1577    1.83503   -3.89657  -0.498095   0.393409   0.194425 
H  1.1855    3.75189   -5.15392   0.189206   0.0453227 -0.323688 
H -2.37715   3.58203   -2.88497   0.398649  -0.512605  -0.287464 
H -1.43181   1.7235    -1.58961  -0.343579  -0.244226   0.37898  
H  3.24428   0.244234   0.402753  0.314672   0.0564408 -0.24163  
H  4.19976  -1.421      1.84276  -0.729725   0.0605989  0.246949 
36
Energy=-232.863479361 Properties=species:S:1:pos:R:3:forces:R:3
C -3.55308   -2.78983   1.17756    0.308413   0.0298915  -1.2707   
N -2.77059   -2.88728  -0.0701924 -0.886745   0.279194    0.909514 
C -3.37372   -3.56805  -1.19443    0.147397  -0.0611815   0.382362 
C -1.60248   -2.17344  -0.165405   0.0195214  0.601534   -0.793376 
C -0.680634  -2.07336   0.873958  -0.0494603 -0.694937    0.519949 
C  0.453183  -1.31197   0.799465  -0.133589   0.914492   -0.782489 
C  0.761758  -0.538762 -0.348476  -1.58258   -0.98859     1.15982  
C  1.91043    0.296214 -0.406255   1.67219    0.637004   -0.016054 
C  2.52697    1.02826   0.55628   -0.369225  -0.00145627  2.05979  
C  3.72818    1.87234   0.691873  -0.250899  -0.569234   -2.35694  
C  4.17163    2.83531   1.61549   -0.714638  -0.555615    0.414241 
C  5.24542    3.65733   1.30422   -0.614205  -0.375433    0.61385  
C  5.91563    3.51687   0.107469   0.194685   0.182009   -0.114209 
N  6.9902     4.38133  -0.237472   0.138142   0.720897    0.832725 
O  7.33265    5.17749   0.631885   0.0849602 -0.171607   -0.420672 
O  7.49744    4.31243  -1.33663   -0.0547847 -0.150171   -0.0561237
C  5.50586    2.55879  -0.791582   0.798973   0.306252   -1.74235  
C  4.44275    1.77474  -0.509633   0.208689   0.0628509  -0.0623544
C -0.161865  -0.67111  -1.42435    1.81609    0.438221    0.818135 
C -1.27131   -1.43441  -1.32635   -1.30155   -0.532884   -0.572904 
H -2.86452   -2.81349   1.98167    0.440315   0.148709    0.89819  
H -4.15791   -3.66267   1.22228   -0.615927  -0.743628    0.162484 
H -4.21866   -1.90802   1.27358    0.487585  -0.174685   -0.40491  
H -4.46179   -3.52784  -1.22009    0.0190095  0.383769    0.156846 
H -2.96579   -3.16304  -2.09582    0.0248971  0.176601   -0.632723 
H -3.1117    -4.62702  -1.17165    0.110854  -0.251323    0.113963 
H -0.768394  -2.68729   1.76735   -0.306477   0.13377    -0.137318 
H  1.06657   -1.29376   1.67147    0.553676   0.113238    0.177728 
H  2.3602     0.1847   -1.37054    0.289798   0.546671   -0.710332 
H  2.09087    1.00299   1.53246   -0.999743  -0.178966    0.574788 
H  3.66295    2.91955   2.58805    0.245324   0.124173   -0.58417  
H  5.53652    4.44016   1.97329    0.138525   0.150057    0.296828 
H  5.9745     2.56639  -1.79056   -0.102721  -0.255978    0.64527  
H  4.09765    1.08297  -1.24041    0.0147812 -0.307546   -0.352486 
H  0.0718773 -0.13861  -2.32318   -0.118848   0.232681   -0.341569 
H -1.95828   -1.41183  -2.19307    0.387572  -0.168781    0.615209 
36
Energy=-233.147875839 Properties=species:S:1:pos:R:3:forces:R:3
C -0.346047  3.49498   4.31705    1.43542    0.204935     0.195227  
N  0.950536  2.84139   4.0531    -0.0992095  0.216658     0.539196  
C  1.99523   2.96606   5.04579   -0.825898  -0.590044     0.492961  
C  1.07629   2.01563   2.96433    0.20939   -0.758472     0.077512  
C  0.533524  2.30884   1.71552   -0.145113   0.843435    -0.0464163 
C  0.606785  1.4572    0.647746   0.467924  -1.23667      0.0645033 
C  1.22705   0.185741  0.745304  -0.177071   1.51676      1.17665   
C  1.36045  -0.761092 -0.307131   0.350572  -0.0478447   -1.37617   
C  1.35763  -0.503214 -1.63979    1.37751   -0.283766     1.78707   
C  1.59973  -1.47848  -2.69617   -0.809825  -0.665693    -0.291512  
C  2.62447  -2.40293  -2.9651     0.0508011  0.425483     0.849632  
C  2.51145  -3.27671  -4.03718    0.48885    0.418508     0.645115  
C  1.38139  -3.27907  -4.82716    0.90475   -0.289131    -0.0197995 
N  1.31258  -4.14923  -5.9499    -1.19773   -0.110597    -0.421764  
O  0.208564 -4.19125  -6.48497    0.473814  -0.237822    -0.16185   
O  2.27286  -4.7921   -6.31704    0.0723753  0.21888      0.278611  
C  0.361232 -2.39623  -4.55516   -1.097      0.000878775 -1.72067   
C  0.47592  -1.5217   -3.53219    0.291896   0.40539      0.0966768 
C  1.81425  -0.097367  2.01146   -0.597651  -0.193336    -1.73913   
C  1.73208   0.764002  3.04799    0.244944   0.397357     1.57848   
H -1.09325   2.74476   4.30575   -0.910225  -0.721217     0.154184  
H -0.524195  4.16421   3.51078   -0.383846   0.802634    -0.637418  
H -0.404133  4.07439   5.26082    0.460546  -0.569436    -0.510995  
H  2.72465   2.15728   5.04359   -0.0834312  0.110896    -0.358357  
H  2.48661   3.90955   4.93941    0.542942   0.679384    -0.171633  
H  1.53504   2.95421   6.03506   -0.031526  -0.0238235    0.189037  
H  0.110772  3.28727   1.49941   -0.129924  -0.161123     0.370612  
H  0.128223  1.78237  -0.247912  -0.0787755 -0.0759357   -0.565069  
H  1.55061  -1.7513    0.0504969  0.0631336 -0.58387     -0.0989754 
H  1.28251   0.523254 -1.93043   -0.335338   0.304315    -0.354835  
H  3.50827  -2.42941  -2.30941   -0.458741   0.0321193   -0.469195  
H  3.32191  -3.9287   -4.28876    0.235255  -0.295066     0.00899508
H -0.46272  -2.33152  -5.28629    0.279333  -0.185653     0.656375  
H -0.291654 -0.802419 -3.37361   -0.494165   0.338847     0.120197  
H  2.33406  -1.02908   2.09964    0.138709  -0.323637     0.223669  
H  2.15983   0.416748  4.00719   -0.23269    0.436657    -0.560924  
36
Energy=-233.073246936 Properties=species:S:1:pos:R:3:forces:R:3
C  4.33369   3.58557   -3.08621   0.705725  -1.11754   -0.391177  
N  4.55406   2.13507   -2.92595   0.227069   0.656608  -0.507465  
C  5.79725   1.58419   -3.42007   0.0426405 -0.0559115  1.18536   
C  3.6536    1.39958   -2.19703   0.264784  -0.494962   0.705741  
C  2.2743    1.57032   -2.28911  -0.112752   0.41868   -0.85755   
C  1.38043   0.879801  -1.51776   0.509817  -0.446724   1.17175   
C  1.80209  -0.0537123 -0.537153  0.783328   2.00061   -1.45635   
C  0.872736 -0.713901   0.313056 -1.03453   -0.739226   0.675308  
C -0.203938 -0.257271   1.00208   1.64286   -0.116771  -0.77235   
C -1.02073  -1.01211    1.90919  -0.367649  -0.60641    0.465836  
C -0.583507 -2.10383    2.6799    0.359769   0.151651  -0.250253  
C -1.47816  -2.78739    3.49106   0.603228   0.0702631 -0.113308  
C -2.79353  -2.38453    3.58388   0.219772  -0.25004   -0.436562  
N -3.72409  -3.12036    4.36743  -0.273485  -0.343535   1.51773   
O -3.57458  -3.02464    5.58209  -0.0810937 -0.164777  -0.671549  
O -4.5893   -3.78419    3.83739   0.236952   0.331478  -0.168157  
C -3.22444  -1.30023    2.85399  -1.92472   -0.363928   0.064222  
C -2.36765  -0.647739   2.03876   0.783439   0.450293  -0.540145  
C  3.2103   -0.254954  -0.469791 -2.06599   -0.55887    0.299636  
C  4.07084   0.436479  -1.24729   1.55207    0.444625  -0.541527  
H  3.79237   3.92449   -2.24159  -0.41756    0.460653   0.866234  
H  3.72693   3.70791   -3.95024  -0.597832   0.488899  -0.960447  
H  5.24818   4.19804   -3.22176  -0.303183  -0.757659   0.256764  
H  5.73024   0.591843  -3.86384  -0.471364   0.0837366 -0.0949772 
H  6.23708   2.2711    -4.1112    0.106933   0.300527  -0.542218  
H  6.48524   1.49206   -2.5782    0.452828  -0.0828349  0.133248  
H  1.8332    2.19436   -3.06291   0.361004   0.179845   0.158175  
H  0.351231  1.11898   -1.66094  -0.559496  -0.214806   0.0975428 
H  1.06992  -1.76375    0.253859 -0.0274575 -0.785317   0.724988  
H -0.416241  0.78801    0.924206 -0.221486   0.466938  -0.00905379
H  0.475915 -2.39977    2.63777  -0.702558   0.067715  -0.00361224
H -1.1652   -3.6636     4.01978   0.201689  -0.214021   0.263337  
H -4.308    -1.09171    2.84603   0.686728   0.173371   0.110381  
H -2.72977   0.147625   1.43217  -0.202504   0.526978  -0.294028  
H  3.55509  -0.991535   0.226375  0.274641  -0.141982   0.290199  
H  5.14696   0.25587   -1.06571  -0.651622   0.182449  -0.375718  
36
Energy=-233.732130697 Properties=species:S:1:pos:R:3:forces:R:3
C -3.05706  -0.0318553   3.65457   0.989337    0.337159   0.844836 
N -3.08586  -0.494198    2.31116  -1.31181    -0.615999   0.067073 
C -4.2953   -1.19226     1.90381   0.745749   -0.0973872  0.15184  
C -1.97615  -0.430548    1.52609   0.205775    0.354156  -0.571942 
C -0.714223 -0.687734    2.06548   0.106043   -0.0622103 -0.749055 
C  0.415084 -0.497264    1.31062   0.065306    0.0351064 -0.167419 
C  0.382806 -0.0477415  -0.011556 -0.875754   -0.343002  -0.110637 
C  1.56395   0.156813   -0.80425  -0.543612    0.442749  -0.399366 
C  2.84071   0.0203341  -0.415902  0.543437   -0.243673   0.0879489
C  4.00578   0.349577   -1.20088   0.323917   -0.524562   0.460194 
C  3.95188   1.09777    -2.37643   0.517121   -0.318656  -0.21491  
C  5.10488   1.30162    -3.0992    0.349733    0.315543   0.260687 
C  6.35001   0.867316   -2.63632  -0.37292    -0.430212   0.224187 
N  7.53088   1.09049    -3.3942   -0.604528    0.462753  -0.561559 
O  7.42128   1.82768    -4.35942   0.122298    0.108919  -0.128015 
O  8.55624   0.541419   -3.077     0.456058   -0.312363   0.371323 
C  6.41487   0.147099   -1.45087   0.422777   -0.337823   0.761619 
C  5.27074  -0.116774   -0.740077 -0.753357    0.725039  -0.471008 
C -0.916721  0.149724   -0.56596   1.26608     0.195789   0.390721 
C -2.05051   0.00249718  0.179285 -0.0317378  -0.15386    0.440318 
H -3.44643   0.978741    3.71613  -0.57582     0.289862   0.0377881
H -2.01569   0.0828618   3.97606  -0.0841821  -0.145789   0.0561266
H -3.5516   -0.660716    4.4011   -0.126127   -0.123177  -0.390857 
H -5.1911   -0.578862    1.93643  -0.00384929  0.166995   0.0327217
H -4.11848  -1.57016     0.914965 -0.174013   -0.023965  -0.626438 
H -4.43426  -2.08211     2.53353  -0.110797    0.198044   0.167261 
H -0.614632 -1.16075     3.01379  -0.0158063   0.031789   0.592127 
H  1.35897  -0.712212    1.75425   0.487317   -0.135475   0.243224 
H  1.35884   0.514481   -1.81895   0.0895755  -0.0545756  0.339133 
H  3.10035  -0.450705    0.526119 -0.265901    0.181681   0.0730371
H  3.01844   1.46857    -2.74978  -0.151157    0.1114    -0.0456041
H  5.11011   1.88242    -3.99224  -0.1461      0.219792  -0.528991 
H  7.36898  -0.188178   -1.03529  -0.238498    0.159079  -0.39679  
H  5.31252  -0.611648    0.210028  0.0694435  -0.248703   0.110138 
H -0.947907  0.536231   -1.56375  -0.24545     0.018382  -0.387789 
H -2.99895   0.280931   -0.251455 -0.128545   -0.182803   0.0380787
36
Energy=-232.816348324 Properties=species:S:1:pos:R:3:forces:R:3
C  2.66233   -5.12633   -2.01519     1.52854   -0.499856  -0.675499 
N  2.18616   -3.93936   -2.63891    -0.834912   0.101773  -0.547721 
C  2.07912   -3.87214   -4.089      -0.256533  -1.29659    0.593077 
C  1.968     -2.83413   -1.87555    -0.731533   0.730901   0.503253 
C  2.86261   -2.4896    -0.860402   -0.470779   0.612081  -0.39613  
C  2.57839   -1.4542    -0.00682991 -0.504525   0.479241   0.34362  
C  1.40987   -0.693529  -0.0917587  -0.597583  -0.982491  -1.49451  
C  1.01231    0.324913   0.849102    0.461875   1.1058     0.704684 
C  0.632191   1.56967    0.52407    -1.72654   -0.943476  -0.624191 
C  0.235463   2.67835    1.38741     1.66493    0.448424   1.30189  
C -1.01259    3.09342    1.85076     0.678765  -0.122896  -0.646831 
C -1.09526    4.19755    2.66773     0.545846   0.308952   0.709189 
C  0.0463939  4.85668    3.13184    -0.239373  -0.977392  -0.816826 
N -0.0852847  5.98599    3.98436     0.411363   1.19319    0.0196684
O  0.106269   7.06974    3.45909    -0.0631876 -0.263207   0.0382373
O -0.328276   5.83701    5.15578    -0.235335  -0.351834   0.178369 
C  1.29452    4.42998    2.6979      0.679723   0.419417   0.314533 
C  1.39953    3.36492    1.83853    -1.29493   -0.327824   0.129663 
C  0.53758   -1.01871   -1.17273     0.645221   0.359975   1.1954   
C  0.78341   -2.06873   -2.00914     0.51364   -0.325091  -0.0234545
H  3.22546   -4.89788   -1.11664    -0.317117   0.0293482  0.304826 
H  3.42205   -5.54449   -2.68522     0.0462286 -0.376271  -0.0995537
H  1.94852   -5.92878   -1.80566    -0.405925   0.372712  -0.0842365
H  1.40892   -3.10833   -4.47267     0.0882019  0.0140372  0.334974 
H  3.0725    -3.7479    -4.47584     0.649286   0.405371  -0.511707 
H  1.75245   -4.86049   -4.44132    -0.248577   0.218738  -0.0739523
H  3.83103   -2.9292    -0.81712     0.348544  -0.432292   0.143831 
H  3.28915   -1.21608    0.749509    0.391558   0.176321   0.4948   
H  1.17181    0.0832752  1.90541     0.078464   0.158499  -0.276252 
H  0.335457   1.82687   -0.487113    0.461973  -0.341118  -0.402313 
H -1.90868    2.59716    1.53622    -0.179782  -0.187308  -0.0721094
H -2.02683    4.53633    3.05797    -0.606253   0.0728748  0.0123919
H  2.21627    4.89627    3.05621    -0.444441   0.0266255 -0.0526844
H  2.3578     2.98129    1.5489      0.184079   0.067914  -0.123807 
H -0.38014   -0.469391  -1.21727    -0.323847   0.140492  -0.227962 
H  0.0339581 -2.34729   -2.73255     0.102935  -0.0150423 -0.172679 
36
Energy=-233.113491633 Properties=species:S:1:pos:R:3:forces:R:3
C  4.80179    2.24612     3.69568    1.21741     0.479632    0.997935  
N  4.78319    0.901697    3.2289    -0.453977   -0.68112     0.132808  
C  5.88469   -0.00359961  3.52038   -0.105116    1.22433     0.670131  
C  3.79806    0.547476    2.35948   -0.825726   -0.731176   -0.264459  
C  3.37876    1.4363      1.36765   -0.0432891  -0.734748   -0.0149976 
C  2.30043    1.13399     0.575678  -0.45941    -0.511822   -0.359553  
C  1.56907   -0.0495228   0.700938   1.44509    -0.6687      1.00318   
C  0.4205    -0.399672   -0.0902024 -1.05733     0.310639   -0.717913  
C  0.278267  -0.170087   -1.40421    0.765318    0.58393     0.191004  
C -0.881699  -0.289309   -2.26536   -0.82309    -1.59029    -0.18103   
C -1.99161    0.553731   -2.22079    0.146524   -0.61788     0.0924599 
C -3.11784    0.224005   -2.9393    -0.0555277  -0.0913143  -0.950623  
C -3.1472    -0.87986    -3.79595    0.577154   -0.171893    0.751603  
N -4.32052   -1.20805    -4.52693   -0.530591    0.841725   -0.217193  
O -4.94155   -0.267422   -4.99238   -0.0208686  -0.00649389  0.060392  
O -4.65566   -2.36059    -4.64007    0.225077   -0.509916   -0.00690159
C -2.03435   -1.70726    -3.86787    0.295312   -0.591175   -0.484479  
C -0.918495  -1.42998    -3.11827   -0.0758854   1.29344     0.362219  
C  2.04952   -0.972977    1.6764    -0.896737    0.968521   -0.618662  
C  3.0965    -0.675267    2.49965    0.310209    0.454236   -0.0344012 
H  5.72907    2.71199     3.37973    0.275558    0.601427   -0.397865  
H  4.89914    2.21329     4.78675   -0.231721    0.0449124   0.281054  
H  3.9629     2.91227     3.47241    0.0686701  -0.742118   -0.317798  
H  5.58895   -1.01714     3.77544   -0.194688    0.116946   -0.0784557 
H  6.54415    0.00772304  2.67369    0.476225   -0.381716   -0.636405  
H  6.46584    0.430081    4.34613   -0.249386   -0.255276    0.0396412 
H  3.96411    2.2902      1.12032    0.169413    0.576289    0.196739  
H  2.01603    1.83324    -0.17539   -0.240293    0.394959   -0.456928  
H -0.421958  -0.82944     0.462232   0.211436    0.121091   -0.191469  
H  1.11769    0.130077   -2.02224    0.428408    0.189599    0.383031  
H -1.99688    1.42305    -1.59434    0.0632084   0.156632    0.192304  
H -3.97982    0.849955   -2.94695   -0.441222    0.367178    0.181492  
H -2.00072   -2.56527    -4.54472   -0.27559     0.301242    0.243852  
H -0.0281913 -2.01948    -3.21415    0.0938136  -0.252461    0.0954597 
H  1.46792   -1.86199     1.80813    0.00349991 -0.444946    0.103237  
H  3.34238   -1.3554      3.29938    0.208127   -0.0436813  -0.0494115 
36
Energy=-233.571996471 Properties=species:S:1:pos:R:3:forces:R:3
C  6.24623  -0.860533  2.20406    0.983213   1.45309   -0.0395132 
N  5.79117  -1.33814   0.943769   0.483552  -0.606393  -0.41741   
C  6.75382  -1.96729   0.0503359 -0.798432  -0.963119   0.889634  
C  4.52857  -1.04493   0.529383  -0.917514  -0.393158  -0.218298  
C  3.99239   0.226207  0.744485  -0.391426  -0.346039  -0.513987  
C  2.67869   0.484766  0.446582  -0.230137  -0.0504162 -0.124626  
C  1.81153  -0.476156 -0.0787148  0.78593   -0.520052  -0.382415  
C  0.432868 -0.215794 -0.389917  -0.0131235 -0.724658   0.109493  
C -0.220329  0.94954  -0.267931  -0.231861   0.47856   -0.197876  
C -1.63255   1.152    -0.4842     0.188566   0.755825  -0.00853265
C -2.53727   0.110448 -0.687344  -0.337829   0.40488   -0.343747  
C -3.85617   0.404256 -0.947234  -0.263911   0.270506   0.290385  
C -4.3387    1.71543  -0.912252   0.590603  -0.0554172 -0.0427873 
N -5.70787   1.99289  -1.17142   -0.0468379 -0.630808  -0.554611  
O -6.29628   1.19504  -1.88157   -0.0975402 -0.117865   0.0803928 
O -6.20902   2.99167  -0.718937  -0.029533   0.570428   0.320789  
C -3.44832   2.75558  -0.680944   0.113155   0.835783   0.386607  
C -2.1174    2.49169  -0.473828   0.0296791 -1.16096    0.161367  
C  2.39227  -1.75053  -0.350469  -0.808542   0.93374    0.500383  
C  3.68617  -2.03915  -0.0263591  0.307034   0.344255   0.139551  
H  5.52379  -0.192834  2.66116   -0.369751  -0.315439   0.14053   
H  7.09954  -0.203153  2.00232    0.440706   0.0772782  0.271013  
H  6.58106  -1.59715   2.94069   -0.296272  -0.354058  -0.34564   
H  7.01061  -1.42122  -0.852795  -0.188612   0.310803   0.0700845 
H  7.6223   -2.15231   0.65317    0.660342   0.0327291  0.0344255 
H  6.36906  -2.96151  -0.216413   0.0868388  0.147372  -0.314235  
H  4.62063   1.0431    1.01088    0.335449   0.275077   0.443397  
H  2.30843   1.46859   0.61665   -0.187619   0.530369   0.0941357 
H -0.127423 -1.10123  -0.708826   0.184079   0.28493    0.145022  
H  0.306996  1.87936  -0.0833801  0.143439  -0.227051   0.21344   
H -2.20852  -0.909368 -0.696543   0.0189945 -0.179176   0.0585445 
H -4.58248  -0.361914 -1.08988   -0.265255  -0.503134  -0.181494  
H -3.78425   3.79404  -0.61631   -0.11215   -0.44729   -0.147629  
H -1.43056   3.27686  -0.226636   0.110972   0.233767  -0.135787  
H  1.72323  -2.5042   -0.711466  -0.0421607 -0.384729  -0.250139  
H  4.04024  -3.05121  -0.14023    0.165956   0.0403678 -0.130464  
36
Energy=-233.155260178 Properties=species:S:1:pos:R:3:forces:R:3
C  3.72718   0.770048   5.02423  -0.0841575  1.3762     0.997399  
N  4.25584   0.970978   3.71842   0.578138   0.538246   0.456554  
C  5.54351   1.64008    3.60428  -0.299929  -0.912593  -1.04176   
C  3.47262   0.687429   2.64231  -0.261312  -0.563774  -0.934608  
C  2.1173    1.023      2.64771   0.48722   -0.117626  -0.694592  
C  1.29919   0.62277    1.62207  -0.153631  -0.202344  -0.832462  
C  1.75132  -0.124737   0.532079  2.04057    0.382812   0.726477  
C  0.935242 -0.60525   -0.551043 -1.25935   -0.25047   -0.449242  
C  0.196457  0.168736  -1.36017   0.0587385  0.345149   0.375981  
C -0.79209  -0.245866  -2.32873   0.313874  -0.114035  -1.13286   
C -1.71355  -1.26568   -2.0931    0.36113   -0.0460622 -0.477768  
C -2.52344  -1.69295   -3.12017  -0.52379    0.512284  -0.320134  
C -2.5222   -1.06447   -4.36846   0.377024  -0.229566   0.85104   
N -3.37962  -1.54139   -5.39664   0.400706   0.409166  -0.897785  
O -2.90605  -1.51993   -6.5202   -0.0460888 -0.0245408 -0.051118  
O -4.5043   -1.89504   -5.14466  -0.281259  -0.261549   0.484533  
C -1.62755  -0.0281975 -4.6007    0.130611   0.570303  -0.603798  
C -0.770798  0.379316  -3.60882  -0.486042  -0.452355   1.15128   
C  3.15002  -0.404615   0.51178  -1.49987   -0.254438   0.0825438 
C  3.97342  -0.048503   1.54024  -0.0771337  0.358122   0.566043  
H  2.66154   0.971404   5.04783  -0.249271  -0.391165  -0.00558121
H  4.14456   1.56577    5.65161   0.127694  -0.099613   0.306483  
H  3.93227  -0.17601    5.53439   0.154806  -0.194551  -0.500995  
H  5.71367   2.45503    4.3019   -0.317763  -0.0512164  0.12393   
H  6.27119   0.861394   3.73086   1.01537   -0.180933   0.392921  
H  5.6808    2.00049    2.57523  -0.245998   0.105883   0.271838  
H  1.72861   1.70289    3.36856  -0.218528   0.0836598  0.529832  
H  0.273069  0.905181   1.65749  -0.646679   0.120352  -0.0391621 
H  0.86454  -1.69317   -0.656164  0.0417429  0.289195  -0.00844922
H  0.32434   1.24556   -1.38816   0.228591   0.0157125  0.415634  
H -1.76082  -1.75468   -1.14083   0.0511469 -0.0554827  0.243764  
H -3.25278  -2.45616   -2.97715  -0.281432  -0.500684   0.190046  
H -1.60992   0.511703  -5.55129  -0.127949  -0.402773   0.232989  
H -0.12273   1.22154   -3.7503    0.224014   0.0661846 -0.148065  
H  3.49529  -1.01441   -0.297469  0.338567  -0.089018  -0.28627   
H  4.99634  -0.389379   1.53291   0.130231   0.221518   0.0253638 
36
Energy=-232.991671581 Properties=species:S:1:pos:R:3:forces:R:3
C  6.37545   -1.62142    1.92986  -0.599909   -1.16213      0.355152 
N  5.88184   -0.432389   1.32821   1.28065     0.291194     0.859031 
C  6.80658    0.691135   1.32345  -1.02285     0.329177    -0.468633 
C  4.56965   -0.319687   0.985715 -0.581279    0.198754    -0.621394 
C  3.57775   -0.868784   1.80069  -0.118452    0.651231    -0.458346 
C  2.26785   -0.871098   1.3938   -0.578698    0.0134911   -0.611582 
C  1.84667   -0.338742   0.172946  1.95709     0.596919    -0.32263  
C  0.505441  -0.402981  -0.351929 -1.66099     0.00754445   0.338048 
C -0.292527   0.658118  -0.543931  0.796993    1.35973     -1.72267  
C -1.66303    0.785086  -1.04592  -0.586621   -2.25789      1.34447  
C -2.23747    1.51637   -2.08509   0.316154    0.0136784    0.720391 
C -3.60032    1.46986   -2.26903  -0.326108   -0.578069    -0.0143832
C -4.4173     0.629144  -1.50813   0.626268    0.175327     0.418184 
N -5.82243    0.591057  -1.71497  -0.0129321   0.5888      -0.728863 
O -6.23964    1.18305   -2.69609  -0.122099   -0.0428452   -0.0376304
O -6.52647    0.0133171 -0.92502  -0.111926   -0.362404     0.405821 
C -3.84736   -0.124667  -0.490711 -0.182356   -0.718387     0.611998 
C -2.49766   -0.0531473 -0.251755 -0.211179    0.461437    -1.08907  
C  2.86352    0.273745  -0.61826  -1.13896    -0.713308     0.560163 
C  4.17726    0.252934  -0.249225  0.356356   -0.193669     0.565751 
H  7.03402   -2.14085    1.24198   0.613197    0.0143566   -0.184083 
H  5.55158   -2.33058    2.06874  -0.00106826  0.123574     0.110833 
H  6.86961   -1.51593    2.90044   0.00881732  0.317369    -0.0890306
H  7.75018    0.508795   1.82955  -0.247626   -0.294785    -0.0483558
H  6.96003    0.928217   0.288009  0.679374    0.36325     -0.643288 
H  6.32172    1.57791    1.75499   0.115009   -0.13459      0.220193 
H  3.79779   -1.16751    2.79834   0.24558    -0.386411     0.368318 
H  1.53899   -1.29137    2.04653  -0.481212   -0.255352     0.353668 
H  0.0845612 -1.40635   -0.477349  0.0601593   0.234564     0.109183 
H  0.101094   1.66879   -0.561033  0.760947   -0.000595932  0.488898 
H -1.63922    2.1531    -2.70545   0.204047    0.119289    -0.157071 
H -4.07626    1.99875   -3.0619   -0.117972    0.422836    -0.38276  
H -4.44164   -0.817286   0.111403 -0.0354994   0.377283    -0.306251 
H -2.03306   -0.679315   0.484044 -0.0379088   0.0109621    0.240311 
H  2.55551    0.644127  -1.57424   0.0585902   0.281739    -0.311696 
H  4.91977    0.621473  -0.938765  0.09642     0.147936     0.127324 
36
Energy=-233.342869457 Properties=species:S:1:pos:R:3:forces:R:3
C  6.1821     -2.44982    1.30884    1.09465   -0.282588     1.26834  
N  5.82954    -1.08851    1.08896    0.919138   0.271924    -0.216756 
C  6.82718    -0.0521348  1.30526   -0.405331  -0.675496     0.319824 
C  4.53161    -0.796095   0.803126  -0.748625   0.374934    -0.758194 
C  3.49642    -1.45268    1.47157   -0.0559086  0.775225    -0.335722 
C  2.19228    -1.25569    1.09498   -0.591384   0.208424    -0.554012 
C  1.81935    -0.408507   0.0488037  2.07327    0.541168    -0.449203 
C  0.480003   -0.237533  -0.456311  -1.1294    -0.311522     0.465088 
C -0.245287    0.8844    -0.334778   0.202798   0.210404    -0.120807 
C -1.65454     1.03432   -0.607645  -0.11018    0.681197    -0.67072  
C -2.55741    -0.0273851 -0.560457  -0.172278   0.323905    -0.482822 
C -3.8649      0.182502  -0.934315  -0.347692   0.376268     0.2723   
C -4.34114     1.45468   -1.26294    0.665146  -0.0445855   -0.0535692
N -5.69769     1.65134   -1.63681   -0.126311  -0.858313    -0.180504 
O -6.34522     0.645134  -1.87212   -0.130062  -0.000123264  0.0604955
O -6.13293     2.77169   -1.73094   -0.0168572  0.600084     0.0474335
C -3.45359     2.52241   -1.2831     0.117111   0.905158     0.127986 
C -2.13209     2.32751   -0.967586   0.0609473 -1.09082      0.590468 
C  2.88415     0.301579  -0.581354  -1.16141   -0.701358     0.403745 
C  4.19054     0.0912868 -0.247192   0.28926   -0.333872     0.488219 
H  5.55275    -2.88538    2.07755   -0.350794  -0.369657    -0.0209705
H  7.17353    -2.43913    1.77567    0.136707  -0.152471    -0.19549  
H  6.24145    -3.13134    0.454815  -0.2974     0.436373    -0.249537 
H  7.51396     0.0808954  0.474352   0.0908827 -0.00370523  -0.167853 
H  6.29941     0.856682   1.52297   -0.188592   0.594822    -0.187813 
H  7.3931     -0.284399   2.2182     0.0784601 -0.0999056   -0.232141 
H  3.68783    -2.00391    2.36178    0.15974   -0.476364     0.231796 
H  1.43004    -1.76766    1.63425   -0.503281  -0.293562     0.278281 
H -0.00475437 -1.13612   -0.852762   0.0719043  0.175966     0.306489 
H  0.213813    1.83165   -0.0727977  0.310077  -0.226179     0.242919 
H -2.23415    -1.0123    -0.289118   0.0874222 -0.169478     0.116799 
H -4.59004    -0.596935  -0.895176  -0.264058  -0.527616    -0.0479265
H -3.78584     3.53989   -1.50617   -0.104336  -0.477915    -0.0408988
H -1.4499      3.15269   -0.912322   0.12725    0.186035    -0.189799 
H  2.6103      0.918407  -1.4123     0.0821007  0.340932    -0.235873 
H  4.96261     0.56132   -0.83506    0.137048   0.0927103    0.170424 
36
Energy=-233.220733545 Properties=species:S:1:pos:R:3:forces:R:3
C  6.51387   1.73762   -0.0879177 -0.609295    1.35886     0.110384  
N  6.01704   0.518357  -0.622761   1.3279     -0.311772   -1.13478   
C  6.97914  -0.272076  -1.37691   -1.0118     -0.904167    0.62676   
C  4.6864    0.23406   -0.602142  -0.636732   -0.322526    0.265325  
C  3.74628   1.23822   -0.841681  -0.326154   -0.710626   -0.0801801 
C  2.40655   0.98431   -0.6931    -0.163282   -0.166054    0.198408  
C  1.90371  -0.259799  -0.30501    1.11733    -0.0382236  -0.191339  
C  0.494764 -0.495707  -0.144853  -0.145915   -0.830566   -0.0252766 
C -0.459012  0.358901   0.254529   0.0562471   0.257105   -0.870476  
C -1.85477   0.0287713  0.435087  -0.308412    0.494817    0.869364  
C -2.50897  -1.05583   -0.148247  -0.104451    0.468072    0.178011  
C -3.84623  -1.25393    0.108351  -0.473713    0.0474071   0.659538  
C -4.5464   -0.458522   1.01957    1.022       0.52724    -0.810634  
N -5.9312   -0.674709   1.25357   -0.698261   -0.827994    0.80976   
O -6.19513  -1.40116    2.19682    0.0529325   0.161972   -0.115038  
O -6.75951  -0.171138   0.536775   0.136278    0.261482   -0.299532  
C -3.89291   0.605542   1.62695   -0.233785    0.413311    0.615387  
C -2.57344   0.857037   1.34472    0.414436   -0.984627   -0.757815  
C  2.87386  -1.29021   -0.125595  -1.20835     0.844299    0.0763219 
C  4.21288  -1.04862   -0.231396   0.288008    0.487733   -0.142366  
H  6.5668    1.69326    0.994639   0.372837   -0.244282    0.43763   
H  5.77913   2.53038   -0.268684   0.18333     0.213457   -0.117746  
H  7.46861   2.09367   -0.486739  -0.169121   -0.485992   -0.0750452 
H  7.58912   0.276798  -2.08856   -0.165812    0.295439    0.0692385 
H  7.58599  -0.750399  -0.632045   0.98625    -0.338851    0.196932  
H  6.45563  -1.08917   -1.89263    0.0332516   0.357118   -0.0782596 
H  4.0403    2.16679   -1.27093    0.230522    0.531081    0.050898  
H  1.71976   1.77317   -0.892968  -0.42264     0.407402   -0.149046  
H  0.220987 -1.54026   -0.328099  -0.025258    0.227085    0.35133   
H -0.272913  1.42531    0.324003   0.339627   -0.159779    0.390419  
H -1.99807  -1.70252   -0.833051   0.121338   -0.115564   -0.131141  
H -4.37836  -2.08035   -0.302456  -0.148051   -0.424056   -0.43178   
H -4.39132   1.23711    2.36732   -0.0211065  -0.288885   -0.341441  
H -2.0371    1.63164    1.85626   -0.00255416  0.257919    0.0207426 
H  2.49954  -2.23368    0.214543   0.0576321  -0.451308    0.00882475
H  4.90744  -1.83       0.0325104  0.134772   -0.00652728 -0.183383  
36
Energy=-232.755582726 Properties=species:S:1:pos:R:3:forces:R:3
C  4.37842    -1.51346   -4.33396   1.3231      0.1871      1.0184   
N  3.17138    -0.76439   -4.37556   0.270965   -0.41633    -2.12674  
C  2.72941    -0.372604  -5.70515  -0.454874    0.577122    0.807637 
C  2.58611    -0.313857  -3.23261  -0.679611   -0.00291071  0.580747 
C  3.3684      0.172469  -2.18331  -0.725739    0.214154   -0.268127 
C  2.7918      0.504245  -0.983775 -0.58523    -0.0133524   0.242143 
C  1.42237     0.384074  -0.735777  0.994499   -0.901048   -1.81151  
C  0.883346    0.688707   0.564198 -1.41626     0.377897    1.18333  
C  0.746015   -0.0947508  1.64442   0.482369   -0.424094   -1.01919  
C -0.00887406  0.136318   2.85712   0.432675    1.06068     1.19474  
C -1.37519     0.414278   2.88021   0.643905    0.306658    0.1239   
C -1.96567     0.795339   4.06321   0.0340544  -0.33572     0.905087 
C -1.25649     0.813171   5.26736   0.372842   -0.256516   -1.22027  
N -1.90556     1.19776    6.47154  -0.108944    1.02316     0.789696 
O -1.99677     2.39778    6.66839  -0.051941   -0.271274   -0.193539 
O -2.28961     0.355738   7.24417  -0.0194807  -0.403088   -0.0681327
C  0.0982237   0.508464   5.25654   0.346193   -0.273296    0.697508 
C  0.722224    0.179056   4.07925  -0.965098   -0.343094   -1.06162  
C  0.630466   -0.0545293 -1.83834   0.526925    0.273499    1.70976  
C  1.18888    -0.425487  -3.02707   0.725258    0.0350955  -0.199032 
H  4.22216    -2.48398   -3.87529  -0.234557   -0.549333   -0.131608 
H  5.07259    -1.02102   -3.6436    0.398723    0.0261732  -0.158152 
H  4.90991    -1.63814   -5.28228  -0.514376    0.170465    0.0964116
H  3.17263    -0.947489  -6.51313  -0.00927638 -0.0999727   0.308899 
H  1.6606     -0.470129  -5.69919  -0.68013    -0.177906   -0.490325 
H  2.92185     0.6975    -5.86491   0.252225   -0.0240581  -0.147367 
H  4.39177     0.420836  -2.33819   0.557337   -0.188021   -0.0425506
H  3.42006     0.879634  -0.210278  0.324282    0.196574    0.50779  
H  0.448919    1.69391    0.585609 -0.233076   -0.2175      0.227746 
H  1.26482    -1.0438     1.72711   0.122739   -0.13093    -0.537776 
H -1.95709     0.386722   1.98087  -0.05831    -0.0247739  -0.237068 
H -3.00942     0.998595   4.12756  -0.557       0.179518   -0.195617 
H  0.687118    0.481595   6.17737  -0.358835    0.140838   -0.230392 
H  1.75031    -0.124582   4.06517   0.256839    0.147375    0.0281699
H -0.413019   -0.191052  -1.64225  -0.426024    0.00336407 -0.149876 
H  0.560381   -0.86405   -3.78553   0.0138351   0.133542   -0.133078 
36
Energy=-232.837160016 Properties=species:S:1:pos:R:3:forces:R:3
C -0.37221   -1.51919   5.16377   -0.970738  -0.0123428  0.192092  
N  0.65486   -2.08871   4.36228    0.601987  -0.474442   0.891428  
C  1.43037   -3.17001   4.95291   -0.116993  -0.0244611 -1.31604   
C  1.02849   -1.46121   3.21402    0.266139   0.183669  -1.0262    
C  1.06665   -0.066856  3.1519     0.423179  -0.553613  -0.349409  
C  1.31547    0.56823   1.96187    0.235378  -0.0912718 -0.667245  
C  1.54298   -0.114919  0.764868  -0.808687  -1.47743    1.46364   
C  1.7147     0.606371 -0.470675   0.747951   0.333322  -1.71641   
C  0.878203   0.738392 -1.51106   -1.95878    0.898992   0.714203  
C  0.986958   1.43705  -2.79492    2.74515   -0.711756  -0.00204717
C  0.156796   2.32636  -3.47651    0.147517  -0.785587   0.345847  
C  0.518015   2.75831  -4.73202    0.775064   0.321816  -0.223684  
C  1.7451     2.41228  -5.30452   -0.360343  -0.775596   0.595506  
N  2.098      2.86222  -6.60521   -0.264108   1.02218   -0.246191  
O  1.93889    4.05216  -6.8193    -0.0820457 -0.0574714  0.0041882 
O  2.50975    2.07819  -7.42327    0.260446  -0.471154   0.0327622 
C  2.59021    1.55042  -4.61809    0.806024  -0.361782  -0.167706  
C  2.22703    1.06206  -3.38785   -0.734776   0.977371  -0.224599  
C  1.56246   -1.53824   0.859302  -0.357173   1.60693   -0.680592  
C  1.27991   -2.18923   2.02502   -0.127844   0.253407   0.727685  
H -0.685914  -2.25294   5.89854    0.197922  -0.0641681  0.375027  
H -1.27203   -1.37683   4.55465    0.0651134  0.240345  -0.223985  
H -0.172326  -0.565336  5.66132    0.317806  -0.0810694  0.0778567 
H  1.84042   -2.97806   5.94022   -0.0854177  0.300528   0.0504669 
H  0.763648  -4.01097   4.96542   -0.269311  -0.821912   0.51619   
H  2.24002   -3.45231   4.26557   -0.054357   0.309109   0.251431  
H  1.04       0.517706  4.04102   -0.369413   0.207834   0.43065   
H  1.34489    1.63267   1.95617   -0.0138273  0.645482  -0.0792244 
H  2.73699    0.987523 -0.566871  -0.189287   0.200552  -0.163703  
H -0.17625    0.498508 -1.42574   -0.0899347 -0.6278     0.70655   
H -0.780638   2.63383  -3.05834   -0.220601   0.0719923  0.16017   
H -0.0785586  3.45147  -5.2784    -0.485565   0.28076   -0.192208  
H  3.57167    1.27457  -5.01315   -0.421589   0.170752  -0.118567  
H  2.89739    0.451163 -2.81621    0.0804596 -0.211721  -0.0747993 
H  1.69221   -2.06831  -0.0616391  0.149602  -0.359618  -0.219697  
H  1.1883    -3.26352   2.01481    0.16105   -0.0618442  0.156619  
36
Energy=-233.434572209 Properties=species:S:1:pos:R:3:forces:R:3
C  3.3296     5.21934   0.462663   0.885154   0.232078   -0.469517 
N  4.06281    3.98599   0.257927   0.724906   0.981439    0.251455 
C  5.50955    4.03201   0.215037   0.116575  -0.0443064  -0.68777  
C  3.36809    2.80483   0.134633  -0.456266  -0.649339   -0.369358 
C  2.45928    2.39154   1.11634    0.350672   0.564074    0.713238 
C  1.71665    1.24643   0.988908  -0.0743444  0.326886    0.854781 
C  1.90382    0.399149 -0.0657396  0.480888  -0.47223    -1.9567   
C  1.2289    -0.834424 -0.325271  -0.650705  -0.0630486   0.693032 
C  0.1939    -1.27472   0.413358   0.400684  -0.278411   -0.497137 
C -0.62802   -2.40707   0.14445   -0.792485  -1.64486    -0.254463 
C -0.221136  -3.54115  -0.600336  -1.05125    0.429385   -0.0274961
C -1.08481   -4.59661  -0.852832   0.497723   0.0313301  -0.139873 
C -2.37066   -4.54966  -0.368994  -1.65219   -0.0356158   0.726591 
N -3.33278   -5.6196   -0.587607   0.981464   0.242738   -0.242387 
O -3.00283   -6.47048  -1.38361   -0.0190227 -0.428167   -0.296396 
O -4.37353   -5.61361   0.0245725 -0.205692   0.148668    0.157904 
C -2.837     -3.4735    0.391607   0.458254   0.223226    0.162312 
C -1.94161   -2.4612    0.666566   0.0990842  0.0931879  -0.0644625
C  2.76658    0.810069 -1.10203    0.425519   0.454784    0.163311 
C  3.45726    1.99221  -1.02239    0.0847616  0.302998    0.808104 
H  3.06864    5.63768  -0.526962   0.18608    0.175376    0.150502 
H  3.93192    5.97746   1.02176   -0.59079   -0.732745   -0.269689 
H  2.40256    4.97453   0.924993  -0.596894   0.147748    0.689257 
H  5.82498    3.18485  -0.39066    0.263019  -0.0378146  -0.0527354
H  5.96188    4.95213  -0.224421  -0.770788  -0.470584    0.116452 
H  5.96632    3.91629   1.19957   -0.142259  -0.00842704  0.288488 
H  2.41189    2.91736   2.08009   -0.108923   0.0675658  -0.636324 
H  1.0191     0.997637  1.76527   -0.0810384 -0.104931    0.260324 
H  1.54951   -1.34671  -1.20357    0.0302654 -0.348694   -0.372821 
H -0.0879902 -0.722793  1.26875   -0.341529   0.564107    0.651493 
H  0.716564  -3.53319  -1.07985    0.969395  -0.10591    -0.176218 
H -0.786847  -5.47781  -1.41379    0.0772151  0.251506    0.0565852
H -3.86243   -3.45126   0.7763     0.556388  -0.080168   -0.234914 
H -2.26641   -1.64853   1.28091   -0.147497   0.388706    0.207423 
H  2.90962    0.222961 -1.99628   -0.173643  -0.191723    0.0652831
H  4.08292    2.3128   -1.82817    0.26727    0.071169   -0.268276 
36
Energy=-233.230368598 Properties=species:S:1:pos:R:3:forces:R:3
C  1.03458   -5.44735  -1.23208    1.70972     0.427525    -0.111004 
N  1.36433   -4.86543   0.0552525  0.253435    0.190581    -0.0129033
C  1.72361   -5.70885   1.17654   -0.535006   -0.438211    -0.075814 
C  1.31459   -3.49634   0.182073  -0.265759    1.08337      0.150093 
C  2.07977   -2.66283  -0.642707   0.625725   -0.744725    -0.268894 
C  2.00549   -1.29597  -0.5707     0.673393   -0.168507    -0.493886 
C  1.24762   -0.681016  0.384629  -1.61081    -0.00579191   1.20739  
C  1.08442    0.723325  0.598597   0.615254    0.822754    -0.766492 
C  1.58387    1.65659  -0.232199  -0.0599939  -0.450693     0.656707 
C  1.40681    3.07116  -0.197298  -0.447677    2.22483      0.48254  
C  1.55513    3.87071   0.962506  -0.8394      0.0159297   -0.832174 
C  1.27974    5.23002   0.951847   0.286421   -0.241852     0.324489 
C  0.85337    5.82518  -0.211641  -0.168488    0.848098    -0.773146 
N  0.563459   7.24999  -0.281059  -0.152948   -0.775415    -0.144668 
O  0.0279837  7.60962  -1.30595   -0.15532     0.489431    -0.240558 
O  0.840109   7.97476   0.644211   0.178848   -0.0764048    0.323123 
C  0.704003   5.10502  -1.4004     0.283544   -0.309654     0.130008 
C  1.03069    3.76543  -1.37101    0.0764299  -0.196621     0.139324 
C  0.419292  -1.48503   1.19367    0.184062   -0.541668     0.01198  
C  0.426744  -2.85158   1.07819    0.747317   -0.357958    -0.373611 
H  1.9809    -5.85819  -1.62978   -0.197476    0.0060412   -0.44431  
H  0.633708  -4.70404  -1.96484    0.202802   -0.632111     0.935174 
H  0.40005   -6.28736  -1.0745    -0.89925    -0.472678    -0.0448519
H  0.796866  -6.18618   1.48858   -0.10553    -0.536339     0.425544 
H  2.46833   -6.51327   0.970027  -0.408696    0.632704    -0.398556 
H  2.11088   -5.15738   2.03517   -0.0839979   0.319847    -0.374462 
H  2.85895   -3.09109  -1.28848   -0.674384    0.000439995  0.0944885
H  2.59958   -0.712984 -1.24776    0.243041    0.140368    -0.105204 
H  0.463729   0.982775  1.42569   -0.262418    0.336698     0.352031 
H  2.18523    1.34306  -1.04204    0.35799    -0.423148    -0.876504 
H  1.75949    3.40644   1.88553    0.448858   -0.465511     0.777087 
H  1.39698    5.85975   1.82915   -0.00777531 -0.25311     -0.0715004
H  0.369068   5.59274  -2.32232    0.193147   -0.229741     0.54456  
H  0.962368   3.20572  -2.27952   -0.0920606  -0.270509    -0.360637 
H -0.255709  -1.06257   1.92219    0.0553146   0.265117    -0.0513174
H -0.229739  -3.45189   1.67162   -0.168302   -0.213086     0.265953 
36
Energy=-232.100804102 Properties=species:S:1:pos:R:3:forces:R:3
C -0.678276  -0.177891  -5.51457   1.77992     0.365986   -0.657584 
N  0.17914   -0.980501  -4.66331   0.470642   -0.0383161   0.210658 
C  0.879666  -2.14301   -5.16947  -0.50958    -0.0240002  -0.493553 
C  0.30651   -0.605259  -3.34575  -0.0841975   0.312378    1.28894  
C  0.751714   0.675253  -2.99565   0.143491   -0.131507   -1.00568  
C  0.834683   1.08876   -1.69136   0.61814     0.612654    0.797507 
C  0.57751    0.228816  -0.662017  0.010713   -3.48034     1.59409  
C  0.777486   0.0237442  0.826694  0.696424    3.26192    -0.302368 
C  1.92245   -0.0238634  1.53199  -0.82357    -0.265412   -1.28931  
C  2.16062    0.31843    2.89646  -0.332371    0.0953054   2.67456  
C  1.43584   -0.203448   3.99589   0.390563    1.12943    -0.257076 
C  1.64516    0.250667   5.28958  -0.266233   -0.318068   -0.0917765
C  2.58064    1.2313     5.51969   0.655843    0.720599    0.519977 
N  2.84368    1.73749    6.85892   0.0578644  -0.0125935  -0.675141 
O  3.89263    2.33004    6.98165   0.264153    0.197879    0.346803 
O  2.03711    1.5719     7.74209  -0.265671   -0.262516   -0.0138506
C  3.34877    1.77891    4.48808  -0.0664792  -0.405612   -0.178562 
C  3.15217    1.27413    3.21977  -0.190763   -0.218676   -0.310882 
C  0.0710133 -1.0488    -0.975511 -0.273288   -0.216056   -1.29665  
C -0.0902297 -1.44735   -2.27781   0.273731    0.453199   -0.799851 
H -0.175925  -0.129418  -6.49832  -0.192908    0.35351     0.120948 
H -0.812287   0.864078  -5.13183  -0.00055452 -1.09876    -0.18342  
H -1.59087   -0.69933   -5.68299  -1.11203    -0.139345    0.08467  
H  0.227015  -2.55018   -5.93909   0.11409    -0.331841   -0.25945  
H  1.87987   -1.96507   -5.63021  -0.500025    0.410621    0.272386 
H  1.03015   -2.92507   -4.42309  -0.164197    0.301686    0.204559 
H  1.16814    1.34297   -3.76265  -0.570787   -0.277461    0.241336 
H  1.16002    2.09119   -1.49012   0.256741    0.281318    0.14495  
H -0.137562   0.352683   1.26388  -0.49416    -0.0546808   0.99236  
H  2.80254   -0.348364   1.04628   0.933812    0.126513   -0.858785 
H  0.633226  -0.861793   3.81793  -0.55281    -0.816153   -0.204231 
H  1.1053    -0.144777   6.14523  -0.00987321  0.00222911 -0.262498 
H  4.09527    2.5558     4.68594  -0.430781   -0.440453   -0.0644234
H  3.75831    1.65068    2.42343   0.186502    0.203549   -0.372796 
H -0.217887  -1.75473   -0.211939  0.0620591   0.0937385   0.181463 
H -0.507348  -2.40503   -2.50664  -0.0744114  -0.390722   -0.0973065
36
Energy=-230.873386995 Properties=species:S:1:pos:R:3:forces:R:3
C  1.07329   -1.89034    5.38089  -0.0225007   1.46656    1.08278   
N  0.23033   -0.949882   4.66754  -0.00935296 -0.344716  -0.325725  
C -1.0745    -0.575426   5.17295  -0.162517   -0.0590255  0.0316533 
C  0.694729  -0.453267   3.47143   0.254561    0.137722  -1.10996   
C  1.92293    0.214178   3.39062  -0.396872    0.370776   1.00961   
C  2.43031    0.669354   2.20133   0.828194    0.637355  -0.65484   
C  1.70776    0.577684   1.04604  -2.51974    -4.3257    -3.59887   
C  1.78283    0.501801  -0.525008  2.62921     2.80929    0.927712  
C  1.5007    -0.186179  -1.6465   -0.881821    1.08355    2.78089   
C  1.50312    0.308083  -2.99959   1.43116     0.99577   -2.06909   
C  0.740411   1.30803   -3.65137   0.568653   -1.13728    0.2314    
C  0.972929   1.6574    -4.97332  -0.231038    0.0932563  0.124319  
C  1.96966    1.02286   -5.67589   1.34424    -0.713969  -0.717697  
N  2.27779    1.33855   -7.06284  -0.624866    0.323496   0.514416  
O  1.43829    1.97841   -7.65638  -0.178411    0.205871  -0.308196  
O  3.32594    0.969402  -7.53515   0.137851   -0.166146   0.0771529 
C  2.77698    0.0414993 -5.09343  -0.0757367   0.120613   0.303558  
C  2.55372   -0.250998  -3.76427  -0.330237   -0.0747751 -0.239448  
C  0.49438   -0.139149   1.07739  -1.19825    -0.448919   2.0993    
C  0.0131874 -0.667266   2.24802   0.0054073   0.492527   0.932549  
H  0.92647   -1.68092    6.45655   0.377907   -0.0820258 -0.131499  
H  2.15769   -1.76526    5.13888  -1.09152    -0.201145   0.00698237
H  0.705104  -2.8772     5.22711   0.0958458  -1.06845   -0.368541  
H -0.924558   0.367903   5.6942   -0.337492    0.376588   0.21575   
H -1.89466   -0.428166   4.43133   0.938115   -0.202947   0.101022  
H -1.45663   -1.29275    5.90149   0.208748   -0.156951  -0.097812  
H  2.4555     0.501681   4.30782  -0.201253   -0.477531  -0.396729  
H  3.3889     1.15135    2.20283   0.375124    0.14074   -0.0559793 
H  2.23483    1.46683   -0.557493  0.471636    1.13482   -1.97479   
H  1.04343   -1.13414   -1.55677  -0.207611   -1.18655    0.0988028 
H -0.102833   1.71104   -3.16577  -0.611257    0.574395   0.614335  
H  0.4042     2.4281    -5.4857   -0.0185159  -0.16487    0.240575  
H  3.57193   -0.4523    -5.66283  -0.427355    0.33257    0.245967  
H  3.18706   -0.969412  -3.28876   0.217204   -0.320766   0.195233  
H -0.0945315 -0.309516   0.189131  0.02461     0.0322135  0.167158  
H -0.890415  -1.23904    2.25671  -0.382122   -0.196339   0.0480236 
36
Energy=-230.846351248 Properties=species:S:1:pos:R:3:forces:R:3
C  1.65794   -1.14999    5.77243  -0.23101     0.748921   -1.07492   
N  1.32015   -1.798      4.51956  -0.268759   -0.545604    0.0679461 
C  1.02096   -3.21531    4.49634   0.0890284  -0.131468    0.253703  
C  1.31618   -1.0689     3.35279   0.449198    0.840465   -0.994186  
C  0.514813   0.0705868  3.21179  -0.257969   -0.560036    0.813852  
C  0.535201   0.842631   2.07929  -0.552463    0.829685   -0.993562  
C  1.27249    0.475746   0.989796  2.3947     -3.44269    -3.10485   
C  1.6359     0.644607  -0.520055 -2.98785     3.56865     0.62611   
C  1.2319     0.10695   -1.68554  -0.251135   -1.07333     0.957504  
C  1.04588    0.574278  -3.03947   1.11583     2.23112    -1.15547   
C  1.3936    -0.0221883 -4.2763   -0.0302509   0.819249    0.961128  
C  1.33315    0.683     -5.46908  -0.240615   -0.230764   -0.0515252 
C  0.923694   1.99524   -5.45961  -0.783804    0.870689    0.117592  
N  0.818574   2.78638   -6.67682   0.544987   -0.0874277  -0.23473   
O  1.79242    3.45531   -6.94259   0.0640979   0.145089   -0.023658  
O -0.188245   2.73856   -7.34165  -0.0958704  -0.19564     0.265347  
C  0.544777   2.64441   -4.28101  -0.207379   -0.309964   -0.176877  
C  0.56969    1.90401   -3.11771   0.240441    0.0685582  -0.136164  
C  2.13571   -0.631619   1.11507   0.0695727  -1.03895     1.77711   
C  2.18188   -1.36704    2.27173  -0.488206   -0.0171118   0.881936  
H  1.26951   -0.116643   5.7109    0.421384   -0.241733    0.0904237 
H  2.75533   -1.10563    5.98199  -0.715963   -0.263536   -0.0925507 
H  1.08902   -1.62616    6.53576   0.0053123  -0.45529     0.90752   
H  0.60531   -3.42668    5.4795   -0.157065   -0.332013    0.0611418 
H  0.291549  -3.5762     3.7334    0.431841    0.878844    0.350896  
H  1.90925   -3.83836    4.37765   0.275025   -0.0908973  -0.0322537 
H -0.249738   0.303605   3.96592   0.653788    0.00611399 -0.15739   
H -0.0846132  1.71769    2.04306  -0.331633    0.241238   -0.11745   
H  1.98258    1.6508    -0.456596  0.750049    0.969652   -1.18519   
H  0.888249  -0.891882  -1.68957  -0.50597    -1.35111     0.678983  
H  1.82566   -0.982697  -4.28155   0.242138   -0.992953    0.0104313 
H  1.58696    0.238781  -6.42732   0.0464994  -0.121314    0.32693   
H  0.214664   3.6889    -4.28815   0.160925   -0.550167   -0.0213117 
H  0.24476    2.36995   -2.21181  -0.0265972   0.182941    0.366195  
H  2.79678   -0.936853   0.318409 -0.00240578  0.00804028 -0.00718931
H  2.86434   -2.18433    2.37062   0.18012    -0.377252    0.0445234 
36
Energy=-232.888856611 Properties=species:S:1:pos:R:3:forces:R:3
C  4.41829   1.62359   -4.36492   -0.717912    0.00508606  1.01245   
N  3.83769   0.320097  -4.10635    0.34458     0.248121   -1.05878   
C  4.11381  -0.746317  -5.04633   -0.621807   -0.0214873  -0.246675  
C  3.03374   0.13073   -3.00599   -0.895774    0.016768    0.54828   
C  3.4959    0.406676  -1.71342    0.978189   -0.0228251  -0.326508  
C  2.69559   0.277089  -0.608099   0.803044    0.0874113   0.289294  
C  1.4298   -0.225526  -0.709905  -1.57127    -0.657783   -0.998114  
C  0.492348 -0.46495    0.343202   0.125021    0.443882    1.39669   
C  0.738843 -0.139795   1.62545    0.18203     1.67928     0.119073  
C -0.127061  0.0835507  2.76844   -2.07113    -1.58459     0.556794  
C -0.343808  1.143      3.68332    0.53832    -1.17137    -0.458887  
C -1.23577   1.02467    4.73882    0.244377    0.185465   -0.128098  
C -1.93362  -0.147674   4.90713   -0.638501   -0.807947    0.420376  
N -2.88391  -0.322383   5.99587    0.24729    -0.130689   -0.517325  
O -3.84112  -1.01529    5.73113   -0.31396    -0.181799    0.0931452 
O -2.67674   0.186893   7.0709     0.218406    0.343499    0.0376104 
C -1.78807  -1.22838    4.0325    -0.0861388   0.197845   -0.211982  
C -0.929967 -1.06433    2.96534   -0.41583     0.0437157   0.534133  
C  0.91027  -0.458998  -1.99936    0.414111   -0.0510808  -0.389727  
C  1.67638  -0.258872  -3.11912    0.869131    0.0386572   0.162133  
H  4.30628   2.21946   -3.44032   -0.126762   -0.061595   -0.481837  
H  3.93305   2.17765   -5.20617    0.401444   -0.562909    0.430013  
H  5.4655    1.47766   -4.48797    0.934777    0.216089   -0.64393   
H  3.41544  -1.54801   -4.81475   -0.00590954 -0.15273    -0.119538  
H  4.00033  -0.497549  -6.1278    -0.129046    0.281786    0.728496  
H  5.12164  -1.15104   -4.9377     0.229339    0.129244    0.190785  
H  4.56089   0.616139  -1.54176   -0.540403    0.245299   -0.29795   
H  3.10215   0.528028   0.352604   0.151406   -0.0377808   0.245578  
H -0.460204 -0.826439   0.0291671 -0.557447   -0.084484    0.00658301
H  1.6977    0.223034   1.87987    1.22776     0.430984   -0.166563  
H  0.272808  1.99572    3.63945    0.423268    0.935631   -0.251797  
H -1.42121   1.8299     5.44393    0.221819   -0.0643928  -0.221729  
H -2.35475  -2.15504    4.17454    0.256428    0.526775    0.00177836
H -0.835273 -1.86404    2.26189    0.084337   -0.328548   -0.173636  
H -0.104382 -0.791029  -2.15771   -0.0729725  -0.0125324   0.260724  
H  1.26369  -0.405269  -4.09469   -0.130219   -0.120987   -0.340861  
36
Energy=-230.290105104 Properties=species:S:1:pos:R:3:forces:R:3
C  2.45676   -4.0628     4.06811  -0.740607   -0.329646   -0.579683 
N  1.62681   -2.8907     3.87183  -0.757045   -0.664542    1.23897  
C  0.644737  -2.56245    4.88439  -0.364626    0.211968   -0.262494 
C  1.77942   -2.12378    2.73979   0.0175618   0.243853   -1.05373  
C  3.02276   -1.58134    2.39287   0.00765437 -0.257315    0.989995 
C  3.20988   -0.860009   1.24234   0.657568    0.939738   -0.957073 
C  2.15982   -0.552631   0.424981 -6.07421    -0.103174   -1.77712  
C  1.50456    0.115203  -0.860234  5.065       1.74613     0.0839468
C  0.490098   0.904423  -1.25855   1.70097    -0.516662    2.3758   
C  0.526213   1.97213   -2.22726   0.227212    0.317095   -3.03985  
C  1.13011    3.25343   -2.22869  -0.899648   -0.97823    -0.0235726
C  1.06257    4.09073   -3.33234   0.108892    0.0580132   0.243362 
C  0.395807   3.67259   -4.45942  -0.801325   -0.657782   -1.32661  
N  0.284771   4.49268   -5.65665   0.44028     0.147527    0.701047 
O  0.823219   5.57616   -5.60552   0.0857012   0.365624   -0.129109 
O -0.307317   4.06083   -6.61629  -0.117624   -0.141639   -0.0184647
C -0.206388   2.4136    -4.53948   0.153263   -0.0927281   0.216131 
C -0.0820065  1.58471   -3.44424  -0.163858    0.440055   -0.037525 
C  0.905749  -1.12969    0.710329 -0.453478   -1.57984     2.41643  
C  0.72372   -1.9179     1.81777   0.428072   -0.297181    0.899066 
H  2.45814   -4.64679    3.12927  -0.115632   -0.0906978   0.305708 
H  2.09084   -4.72002    4.89534   0.36727     0.807208   -0.664769 
H  3.45663   -3.72054    4.19544   1.043      -0.140012    0.617687 
H  0.613523  -1.4759     4.93443  -0.239625    0.166828    0.119971 
H -0.396954  -2.9259     4.71969   0.515048    0.00859932 -0.261834 
H  0.934506  -2.92562    5.87206   0.249633   -0.0739487  -0.192072 
H  3.85793   -1.61645    3.10618  -0.385094   -0.322705   -0.450938 
H  4.19316   -0.492014   1.0211    0.341517    0.256145   -0.0536359
H  2.42813    0.0775809 -1.3915    0.359413    0.94257    -2.04847  
H -0.399598   0.910482  -0.68918  -0.970522    0.0894788   0.756966 
H  1.53398    3.63352   -1.33332   0.629471    0.194665    0.801165 
H  1.5277     5.07212   -3.35414  -0.0780039  -0.209303    0.19969  
H -0.72965    2.09028   -5.44593   0.318955    0.244832    0.434386 
H -0.500373   0.602286  -3.50041  -0.192656   -0.373987   -0.0101967
H  0.0487887 -0.985527   0.070272  0.0131757  -0.195409    0.304016 
H -0.221781  -2.37974    2.00813  -0.375707   -0.155524    0.18281  
36
Energy=-232.595899063 Properties=species:S:1:pos:R:3:forces:R:3
C  3.98171   -3.63084    3.20551  -0.865455   0.0210826 -0.332608 
N  3.22563   -2.48475    3.67081  -0.357071  -0.0431234  0.914537 
C  3.04159   -2.27741    5.09275   0.168178  -0.278969   0.192176 
C  2.68878   -1.59867    2.76548  -0.588779   0.43037   -0.926751 
C  3.49163   -0.956783   1.81473   0.876618  -0.155869   0.791683 
C  2.97075   -0.112217   0.868998  0.573142   0.207164  -0.26518  
C  1.64602    0.219836   0.874113 -1.60433   -1.28343   -0.684479 
C  0.861882   0.868186  -0.171695  0.501513   1.12462   -0.901432 
C  0.894961   0.721613  -1.50888  -0.34462   -1.67691    0.605251 
C  0.0362186  1.21473   -2.56936  -1.15487    2.38686   -0.120216 
C -0.762248   0.626998  -3.58101   1.1069     0.593356   0.551564 
C -1.45322    1.39704   -4.50474   0.100909  -0.323843   0.0669953
C -1.36805    2.76765   -4.44222  -0.096171   1.08027   -0.213546 
N -2.07707    3.62139   -5.38421   0.334142  -0.104094   0.498455 
O -2.36759    4.71752   -4.95928  -0.180635   0.350845  -0.0774956
O -2.3147     3.2289    -6.5011   -0.0287965 -0.387451  -0.0819627
C -0.617092   3.41903   -3.45943  -0.153347  -0.162271   0.157458 
C  0.020346   2.62857   -2.52619  -0.31476    0.205936  -0.459195 
C  0.797341  -0.450705   1.77812   0.270735   0.0321628  0.512065 
C  1.29555   -1.35701    2.67882   0.96892    0.132984   0.259911 
H  3.61999   -3.88975    2.19329  -0.0304746 -0.0616224  0.431429 
H  3.87213   -4.52861    3.86288   0.141414   0.901321  -0.420639 
H  4.98748   -3.30666    3.07736   1.26607   -0.324241   0.147646 
H  3.74979   -2.95555    5.5646    0.0229734  0.084619   0.29026  
H  3.23352   -1.25328    5.49107   0.057219  -0.472876  -0.782513 
H  2.04506   -2.55175    5.44347  -0.252106  -0.0733564 -0.0494234
H  4.58647   -1.01942    1.88511  -0.55405   -0.363654  -0.0990741
H  3.63619    0.329386   0.152483  0.132062   0.209112  -0.230665 
H  0.249075   1.60393    0.297124 -0.93274    0.430506  -0.155375 
H  1.51249   -0.0302521 -1.92014   0.977674  -0.99478   -0.0354853
H -0.73608   -0.417175  -3.71627  -0.178791  -1.0405     0.0854747
H -2.07736    0.963481  -5.2809    0.218675  -0.100925   0.198313 
H -0.562393   4.51228   -3.41718  -0.086261  -0.576897  -0.0954054
H  0.566554   3.10829   -1.74206   0.254908   0.187807   0.220307 
H -0.269584  -0.288448   1.79159  -0.0221584  0.164338  -0.250816 
H  0.640494  -1.8866     3.33756  -0.226641  -0.118545   0.258736 
36
Energy=-232.294970343 Properties=species:S:1:pos:R:3:forces:R:3
C  5.99393  -1.168      2.54465    1.50981   -0.377086   -0.920853  
N  5.8812   -0.451456   1.28917    0.634092  -0.580075    0.00849037
C  7.0449    0.140489   0.662321   0.242294   0.384522    0.374103  
C  4.63789  -0.37545    0.704884  -1.12002    0.134112   -0.378545  
C  3.90254  -1.53005    0.410541   1.08216   -0.478492   -0.147377  
C  2.6403   -1.47663   -0.12137   -0.241084  -0.604428   -0.148485  
C  2.07771  -0.285606  -0.482123  -1.0894     1.84541     1.93747   
C  0.670813  0.060978  -0.753313  -0.96136   -0.864855   -0.911736  
C -0.480874 -0.178564  -0.0999477  0.778824  -0.73084     0.918274  
C -1.88332   0.0974312 -0.316589  -1.10837    1.41144    -2.11442   
C -3.03989  -0.668821  -0.0308892  1.02858    0.624764   -0.58231   
C -4.28857  -0.315555  -0.52046   -0.0161434  0.0443399   0.274416  
C -4.41602   0.807818  -1.30245    0.0815456  0.788234   -0.793008  
N -5.69701   1.22821   -1.851     -0.201415  -0.0361798   0.296878  
O -6.43686   1.79052   -1.07453   -0.0939011 -0.0173893   0.104818  
O -5.94274   1.02722   -3.01598    0.273936  -0.0878912  -0.0408475 
C -3.32383   1.62465   -1.60906   -0.139087  -0.0536172   0.265916  
C -2.10394   1.27473   -1.06916   -0.328764  -0.110814   -0.162207  
C  2.76275   0.900149  -0.14773    0.631219  -0.10647    -0.13663   
C  3.99357   0.861442   0.455948   0.634432  -0.833633   -0.170736  
H  7.00513  -0.965855   2.94351   -0.322324  -0.279956   -0.185822  
H  5.88075  -2.27152    2.40472   -0.0781852  0.694712    0.329729  
H  5.31699  -0.748166   3.25075   -0.82163   -0.0555082   0.531816  
H  7.14808   1.12734    1.10902    0.529485   0.468267   -0.0504401 
H  8.00959  -0.400922   0.805865  -0.904122  -0.00734526  0.179674  
H  6.93896   0.280274  -0.414979  -0.361279  -0.197775    0.0954987 
H  4.37602  -2.51895    0.484349  -0.197336   0.541099    0.336719  
H  2.11936  -2.39724   -0.301122  -0.234067  -0.229212   -0.100381  
H  0.684429  0.509223  -1.72054   -0.691138   0.574012   -0.723577  
H -0.435943 -0.615718   0.8606     0.769163  -0.960504    1.06599   
H -2.93598  -1.59484    0.459995   0.114505  -0.789069    0.651223  
H -5.18716  -0.886055  -0.30362    0.346057  -0.0790183   0.052714  
H -3.44015   2.52058   -2.22855    0.0222997 -0.469875    0.313541  
H -1.26398   1.90886   -1.25808    0.305949   0.192578   -0.120933  
H  2.34681   1.87711   -0.341042  -0.271648  -0.077018   -0.0698563 
H  4.49081   1.76534    0.737418   0.196917   0.323558    0.0208936 
36
Energy=-232.522642958 Properties=species:S:1:pos:R:3:forces:R:3
C  1.08152   5.34111   -1.75895  -0.00934724 -1.02298     0.559185 
N  0.759536  4.16804   -2.54829   0.260328    0.562016   -0.413646 
C  0.237556  4.35266   -3.8866   -0.586906    0.290403    0.0702906
C  0.954039  2.91045   -2.02522  -0.0547388  -0.941788    0.63628  
C  2.21058   2.50447   -1.55964   0.434285    0.742843   -0.802687 
C  2.41534   1.27672   -0.985423  0.665031    0.0134695   0.109462 
C  1.41462   0.348953  -0.930613 -1.89609     0.0652388   1.62034  
C  1.3327   -0.875208  -0.134045  1.02359    -0.995882    0.183254 
C  1.68171  -1.13015    1.14026   0.340774    1.15807     0.674136 
C  1.63096  -2.26721    2.0363   -0.819419   -2.37961    -0.951486 
C  2.31846  -2.57474    3.23596  -0.378756    0.0898322  -1.23485  
C  2.25087  -3.83394    3.81349   0.0729534   0.240456    0.0571   
C  1.497    -4.81433    3.21331  -0.407358   -0.889523   -0.379191 
N  1.39171  -6.1525     3.7764   -0.17933     0.274027   -0.111726 
O  0.260427 -6.55572    3.93162  -0.195513   -0.14823    -0.0104191
O  2.38993  -6.78296    4.02943   0.283073    0.224752    0.0937557
C  0.774348 -4.57895    2.04008  -0.20925     0.24145     0.246801 
C  0.822601 -3.30452    1.51514   0.111313   -0.564641    0.250226 
C  0.122749  0.741695  -1.33551   0.0719063   0.272016   -0.540652 
C -0.111379  1.9952    -1.84024   0.787724    0.47017    -0.467651 
H  1.59222   4.99077   -0.843027 -0.419168    0.178212   -0.232788 
H  0.188681  5.94408   -1.45992   0.56521    -0.384943   -0.436735 
H  1.81297   5.88947   -2.30426   0.337908    1.08554    -0.396706 
H -0.822017  4.5654    -3.75969  -0.472645    0.248183   -0.480403 
H  0.683859  5.18632   -4.47835   0.0462756  -0.404828    0.813792 
H  0.31815   3.46422   -4.51551   0.193802   -0.117482    0.379593 
H  3.09818   3.12056   -1.76004  -0.581999   -0.0052114   0.31139  
H  3.39701   1.03514   -0.626001  0.267226   -0.176544    0.107354 
H  0.999922 -1.64713   -0.789825 -0.376437   -0.904898   -0.0535063
H  1.99483  -0.326019   1.74944   0.654327    1.49772     0.11505  
H  2.99548  -1.874      3.63581   0.475042    0.793876    0.493652 
H  2.76378  -4.0843     4.73773   0.0353304   0.259092   -0.22163  
H  0.172594 -5.36745    1.57516   0.316615    0.368256    0.31069  
H  0.244382 -3.09284    0.640953 -0.14859     0.00806261 -0.301024 
H -0.728535  0.0830405 -1.25596   0.121544   -0.211403    0.160396 
H -1.10052   2.2966    -2.11276  -0.328716    0.0642801  -0.157654 
36
Energy=-233.390506684 Properties=species:S:1:pos:R:3:forces:R:3
C  2.35639   -4.21825   3.75544    0.984153 -0.688926    -0.696586  
N  3.15424   -3.42681   2.82586    0.922343 -1.69284      1.08453   
C  4.40783   -4.07642   2.4608    -0.402503 -0.0851765   -0.164239  
C  2.67829   -2.37833   2.13501   -2.01649  -0.56257      0.0656873 
C  1.29354   -2.30444   1.82644    0.345337 -0.651436     0.599362  
C  0.774483  -1.2252    1.19998   -0.543287  0.642306    -0.299176  
C  1.60405   -0.163215  0.833158  -0.300627  0.905852    -1.64728   
C  1.24402    0.915752 -0.0953465  1.4101    0.393735     0.403436  
C  0.0848625  1.1545   -0.712208  -1.04957  -1.21399      0.388796  
C -0.270264   2.16356  -1.64481   -0.143229  1.06571     -0.533169  
C  0.473906   3.35469  -1.78138   -0.408828  0.000231628 -0.247127  
C  0.0449752  4.3079   -2.68236    0.886944  0.85108     -0.405609  
C -1.07852    4.16256  -3.49917    0.102058 -1.09918      0.425788  
N -1.43333    5.17344  -4.42804   -0.571089  0.232756    -0.332224  
O -0.573281   5.99902  -4.68385   -0.112912  0.0972836   -0.0959798 
O -2.56724    5.18985  -4.91311    0.962437 -0.307854     0.50648   
C -1.75811    2.92728  -3.42147   -0.767811  1.08127     -0.748161  
C -1.42379    2.01918  -2.47884    1.06975  -1.73996      0.818452  
C  2.95253   -0.256472  1.1463     0.331049  0.9256      -0.614751  
C  3.48322   -1.33745   1.76002    0.194997  0.229375     0.495861  
H  2.69679   -4.13022   4.78561    0.560899  0.0124512    0.0431329 
H  2.42509   -5.30082   3.45485   -0.380215  0.860247     0.317785  
H  1.36685   -3.85239   3.77752   -1.09235   0.0601505   -0.169788  
H  4.80714   -3.59938   1.55135    0.115259 -0.0167127    0.614913  
H  5.12549   -4.06377   3.31846   -0.432115 -0.133583    -0.822949  
H  4.14106   -5.12217   2.14767    0.518453  0.565115     0.488182  
H  0.614592  -3.10845   2.09934    0.279782  0.0988256   -0.0811292 
H -0.289314  -1.21601   0.997573   0.104396  0.165418    -0.119347  
H  2.10413    1.56468  -0.378845  -0.607778 -0.435556     0.413477  
H -0.712664   0.438339 -0.511489  -0.049915  0.101922    -0.0260271 
H  1.37248    3.58393  -1.20565   -0.417347 -0.369655    -0.131961  
H  0.694327   5.18595  -2.83921   -0.618239 -0.289315     0.179204  
H -2.57396    2.72889  -4.11806    0.170096  0.163228     0.244936  
H -1.89827    1.01472  -2.4593     0.114492  0.919046     0.0316313 
H  3.65027    0.526414  0.86684   -0.290017  0.147184     0.00744171
H  4.46051   -1.27346   2.14597    1.13177  -0.232037     0.00641235
36
Energy=-229.100924473 Properties=species:S:1:pos:R:3:forces:R:3
C -0.370935    -5.66462  -0.686667  -0.870695    2.06734   -0.702112 
N  0.694101    -4.72559  -0.352685   0.445005   -2.54079   -0.786398 
C  2.01116     -5.28739  -0.638073   0.301373    0.656991   1.4034   
C  0.514438    -3.40986  -0.153473  -1.64792     0.243333  -1.14102  
C -0.56279     -2.73853  -0.791539  -0.195163   -1.25252    0.337448 
C -0.813172    -1.43267  -0.549299  -0.0756423   1.46434   -0.110129 
C  0.000270683 -0.716124  0.331272   3.84454     1.95447   -2.24543  
C  1.03032      0.799901 -0.386671  -5.39332    -0.0111127  2.19701  
C  2.00867      1.59286   0.0551681  1.3343     -2.19455    0.807094 
C  2.11911      2.99273   0.279864  -0.842927    1.51807   -0.682988 
C  3.30369      3.67669   0.626589  -0.456127   -0.234391   0.0493312
C  3.25215      5.04241   0.81756    0.992846    0.570568   0.114305 
C  2.09566      5.81038   0.664896   0.423094   -1.11735   -0.149802 
N  2.14457      7.21461   0.856405   0.27248     0.569316  -0.0308894
O  1.17397      7.83573   0.457844  -0.00555438  0.213474   0.128759 
O  3.13213      7.74165   1.37432   -0.829698   -0.803904  -0.445416 
C  0.940293     5.12834   0.224739  -0.319621    1.49108    0.427851 
C  0.934512     3.78082   0.129181   0.2355     -1.47126   -1.05479  
C  1.04509     -1.39278   0.944177   0.565165    0.754685   0.598327 
C  1.31184     -2.69467   0.697775  -0.317982   -0.332168   0.939711 
H -0.370004    -5.9324   -1.74174   -0.0518679   0.212511  -0.427624 
H -1.35661     -5.17526  -0.450082   0.889211   -0.75699   -0.0406682
H -0.229188    -6.58283  -0.186332   0.0480224  -0.781653   1.02488  
H  2.00128     -6.34822  -0.340334   0.0702801   0.318126  -0.506118 
H  2.3436      -5.12735  -1.69384   -0.265065   -0.194573   0.838863 
H  2.692       -4.78412   0.100831  -0.0929548  -0.392829  -1.04682  
H -1.22107     -3.26258  -1.47994    0.189383   -0.0548118  0.194203 
H -1.65309     -0.972432 -1.0547     0.178493    0.225258  -0.0811645
H  0.0545462    1.28805  -0.612164   0.925772    0.0732596 -0.672701 
H  2.91651      1.08471   0.382027   0.133253   -0.170421   0.122916 
H  4.2709       3.19123   0.769053  -0.495168   -0.0955772 -0.222197 
H  4.20703      5.56615   0.99402   -0.645142   -0.191866   0.168241 
H  0.0449789    5.70499  -0.0121448  0.254756   -0.103591   0.198044 
H  0.058318     3.24146  -0.290141   0.578094    0.622702   0.599902 
H  1.72472     -0.884153  1.62038   -0.193375    0.232486  -0.092579 
H  1.98331     -3.2037    1.32878    1.01666    -0.487641   0.288569 
36
Energy=-228.781635487 Properties=species:S:1:pos:R:3:forces:R:3
C  7.12187  -0.685661   0.0825409  -1.16635   -1.31892   -0.972956 
N  5.99805   0.146067  -0.33301     2.0928     0.57182   -1.01926  
C  6.34506   1.06068   -1.41459    -0.175488  -0.416768  -0.141106 
C  4.72112  -0.0842932  0.0126656   0.165809  -2.01996    0.40868  
C  4.29439  -1.4082     0.301459    1.09778    0.3815     0.25907  
C  3.03597  -1.65917    0.725762   -1.58029   -0.391066  -0.0641686
C  2.12598  -0.610313   0.875298   -2.39449    1.43849   -3.66169  
C  0.497261 -0.42202   -0.23934     0.217808  -2.91174    4.52841  
C -0.457603  0.510351  -0.230291    3.0588     0.753129  -0.0304054
C -1.86644   0.4461    -0.0601416  -2.55632   -0.634445  -0.328405 
C -2.78341   0.503842  -1.13115     0.185119   0.172032   0.642737 
C -4.13326   0.419809  -0.856955   -1.01403   -0.306567  -0.81769  
C -4.6621    0.25414    0.425006    1.40706   -0.165958   0.153969 
N -6.0617    0.13894    0.621057   -0.802258   0.0628383  0.530029 
O -6.72369  -0.147326  -0.362055   -0.0466513  0.0635408  0.202004 
O -6.54346   0.343159   1.73797     0.788013  -0.23624   -1.00043  
C -3.73099   0.101704   1.47553    -1.64934    0.343479   0.388773 
C -2.41078   0.281644   1.25276     2.34931   -0.722844  -0.626669 
C  2.56541   0.674313   0.589264   -0.687716   0.590288   0.14727  
C  3.81745   0.933628   0.151158    0.44779    0.52672    0.819298 
H  7.91714  -0.718591  -0.659978   -0.24453   -0.0514021 -0.395009 
H  6.74105  -1.73386    0.23504     0.807946   1.02135    0.155449 
H  7.58459  -0.280014   0.939787    0.225864   0.287642   1.32248  
H  5.41856   1.48001   -1.83871     0.481615   0.187012   0.352805 
H  7.06215   1.84197   -1.05941    -0.588732  -0.54183   -0.48399  
H  6.78053   0.428329  -2.23514     0.0449005  0.738633   0.521383 
H  4.97411  -2.25074    0.201667   -0.148715   0.232348   0.0733334
H  2.76592  -2.68549    0.941343   -0.246152   0.0259391 -0.149116 
H  0.180863 -1.46393   -0.00354766 -0.119802   0.569191  -0.868312 
H -0.113916  1.53878   -0.346232    0.0136509  0.251628   0.154615 
H -2.49547   0.625098  -2.17702     0.208521  -0.126063   0.526461 
H -4.82327   0.371768  -1.7165      0.230616   0.287422   0.586179 
H -4.09718  -0.138326   2.47479     0.0479803  0.179735  -0.283803 
H -1.66461   0.0873729  2.05273    -0.678717   0.360532  -0.514827 
H  1.89811   1.52687    0.664816   -0.11524   -0.21758    0.126887 
H  4.15466   1.93077    0.138474    0.34343    1.01613   -0.541987 
36
Energy=-228.783185472 Properties=species:S:1:pos:R:3:forces:R:3
C  3.01093   1.41589    -5.46864   1.00797     -0.666284   1.87629  
N  1.88457   1.3687     -4.54301  -0.0534642    0.525089  -2.91885  
C  0.623213  1.50288    -5.26438  -0.729843    -0.246399   1.28417  
C  1.95452   0.936736   -3.27351   1.5152      -1.1616    -0.162508 
C  2.94316  -0.0139532  -2.90337   0.175661     0.838008  -0.989615 
C  3.08601  -0.40845    -1.61861  -0.242179    -1.05788    1.61641  
C  2.24631   0.109853   -0.630275 -4.28699     -1.23105    1.66074  
C  0.841002 -0.620355    0.506097  5.5393      -1.53968    0.222076 
C  0.509062  0.00223991  1.63895  -0.0212363    1.92901   -0.68655  
C  0.390599 -0.411379    2.99431  -0.464858    -1.52728    0.929279 
C -0.224811  0.330569    4.02485   0.411494    -0.250539  -0.377328 
C -0.262781 -0.202298    5.29723  -0.486224     0.379451   1.03354  
C  0.251913 -1.45566     5.63593   0.172783     0.700116  -1.43864  
N  0.148797 -1.9387      6.96515   0.0896385   -0.199282   1.37909  
O -0.563681 -2.91599     7.11996   0.260706     0.0587873 -0.0171496
O  0.743047 -1.36935     7.88386  -0.627077    -0.356007  -1.3159   
C  0.778425 -2.22735     4.57712   0.136289    -0.619608   1.58729  
C  0.921822 -1.6928      3.34479  -0.763422     0.334786  -1.82586  
C  1.28944   1.0382     -1.01466  -0.491316     0.614964   0.348547 
C  1.1298    1.42841    -2.29881   0.219497     0.998227  -0.300711 
H  3.32796   0.42165    -5.77827   0.220291    -0.382006   0.0874745
H  3.87655   1.91398    -4.94939  -0.715104    -0.324787  -0.657599 
H  2.73363   1.89136    -6.36895  -0.201449     0.991023  -0.574904 
H  0.2461    2.52179    -5.08074  -0.0510882   -0.124275  -0.610775 
H  0.719049  1.25583    -6.35092  -0.176759     0.225536   1.13621  
H -0.102549  0.824858   -4.73869   0.351862     0.375269  -0.81303  
H  3.61868  -0.43716    -3.64258  -0.124559     0.299969   0.0692022
H  3.86215  -1.12812    -1.38969  -0.148173    -0.132244   0.169169 
H  1.13325  -1.69205     0.591762 -0.68798      0.655532  -0.538498 
H  0.340435  1.07637     1.55503   0.112574     0.153709   0.068627 
H -0.668786  1.31806     3.8863    0.160585    -0.451437  -0.27867  
H -0.831386  0.352714    6.06266   0.567199    -0.246169  -0.286659 
H  1.09115  -3.25336     4.77644   0.0159794    0.325049   0.0171023
H  1.26079  -2.31411     2.48832   0.000210221  0.464822   0.945699 
H  0.593582  1.45912    -0.296013  0.333238     0.129114  -0.168246 
H  0.530396  2.2693     -2.50324  -1.01875      0.518063  -0.469432 
36
Energy=-230.654918122 Properties=species:S:1:pos:R:3:forces:R:3
C -3.82273    -0.117058   3.01482   0.885745    1.07186    -1.68738   
N -2.39743    -0.336046   3.23445  -2.09196    -1.25255     1.88265   
C -2.16981    -1.35894    4.25113   1.17735     1.00484     0.463004  
C -1.42408     0.0543604  2.39582  -0.984131    0.0211032  -1.89168   
C -1.69854     0.191668   1.00872  -1.15369     0.127778    0.866124  
C -0.760199    0.655998   0.153997 -0.142681    0.354011   -0.165399  
C  0.508496    0.998555   0.626867  0.671136   -4.27263    -2.99257   
C  1.56115     0.576926  -0.576117  1.00492     4.4748      2.5319    
C  2.24044    -0.279872  -1.34138  -2.45254    -1.57976     2.04385   
C  3.44553    -0.164081  -2.0872    1.59768     1.59716    -1.10028   
C  4.60504    -0.946933  -1.90302  -0.682319    0.422859   -0.00763746
C  5.71923    -0.677201  -2.67125   0.926736   -0.763058   -0.459584  
C  5.77166     0.316513  -3.65121  -1.48581    -0.765314    0.609638  
N  6.95197     0.49443   -4.41679   0.900545   -0.0504091  -1.12871   
O  7.44465     1.60935   -4.38649  -0.136428   -0.253656   -0.0512931 
O  7.40449    -0.438643  -5.08455  -0.662718    0.789321    1.03206   
C  4.57578     1.02782   -3.89147   1.65485     0.612014   -0.789528  
C  3.50334     0.856764  -3.08801  -1.79149    -1.00572     0.733348  
C  0.75324     0.858009   1.98537   2.02641     0.339267   -0.842457  
C -0.174014    0.381517   2.84557  -0.380683    0.814842    0.21127   
H -4.18101    -0.625042   2.12125  -0.0794817   0.00401862 -0.399452  
H -3.99761     0.987192   2.8842   -0.00887622 -0.977783    0.226297  
H -4.38921    -0.540371   3.79805  -0.433791    0.0326587   1.01228   
H -2.94364    -1.24796    5.02766   0.275246   -0.426823   -0.378504  
H -2.10749    -2.39457    3.83357  -0.0784534   0.766728    0.39217   
H -1.21204    -1.04459    4.74777  -0.586377   -0.899082   -0.318304  
H -2.67506    -0.0602286  0.602747  0.122608    0.00670917  0.29739   
H -1.02533     0.750483  -0.891706  0.277291   -0.0845833   0.00502355
H  1.98891     1.6002    -0.470224  0.941432   -0.295858   -1.20147   
H  1.87375    -1.30689   -1.33981  -0.079789   -0.235295    0.0562903 
H  4.68767    -1.7557    -1.17465  -0.36587     0.363412   -0.223247  
H  6.57882    -1.36222   -2.57595  -0.321911    0.600989    0.0585939 
H  4.54041     1.73627   -4.72037   0.0828686  -0.125285    0.285114  
H  2.53469     1.35147   -3.31485   0.935526   -0.140109    0.236424  
H  1.72634     1.08648    2.40813   0.127926    0.0281162  -0.307108  
H -0.00508435  0.479768   3.87996   0.310739   -0.304579    1.00116   
36
Energy=-228.992113114 Properties=species:S:1:pos:R:3:forces:R:3
C  6.31072   -2.85458    1.04491   -1.44034    0.268688   0.996003 
N  5.69267   -1.64447    0.514558   2.22738   -0.385293  -0.405496 
C  6.60017   -0.853841  -0.309622   0.608545  -0.301965   0.472782 
C  4.37151   -1.40573    0.489407  -0.718795  -1.84251    0.123296 
C  3.45708   -2.49223    0.450049   1.03309   -0.017357   0.492806 
C  2.12269   -2.28388    0.501393  -1.81275    0.260528  -0.631084 
C  1.62043   -0.983208   0.582138  -1.10424    3.35143   -3.19372  
C  0.596179   0.181258  -0.595092  -1.83524   -4.91576    2.08331  
C -0.100876   1.19554   -0.0788436  1.528      0.345563   1.05226  
C -1.45642    1.57526   -0.259319  -1.20741    0.886962  -1.23754  
C -2.11048    1.45439   -1.50384   -0.254686   0.169605   0.388521 
C -3.42304    1.86733   -1.60884   -0.764692  -0.330521  -0.994869 
C -4.16849    2.38183   -0.54577    0.946567  -0.66732    0.544967 
N -5.52724    2.74349   -0.729194  -0.698196   0.238524   0.449036 
O -5.83649    3.14579   -1.83789   -0.06873   -0.144559   0.0464291
O -6.31479    2.66262    0.216601   0.930453   0.0183519 -0.656013 
C -3.5328     2.40787    0.714791  -1.3996     0.511557  -0.0777713
C -2.22049    2.10749    0.826959   1.92794   -1.28876    0.373516 
C  2.5321     0.0620206  0.621113   0.0267635  0.803245   0.23823  
C  3.86762   -0.135461   0.556302   0.565153   0.218566   0.821639 
H  5.64911   -3.71572    0.970033  -0.15827    0.0300595  0.255842 
H  6.55152   -2.69103    2.13223    0.0350383 -0.208524  -0.924864 
H  7.15137   -3.1228     0.466201   1.09026   -0.12103   -0.290651 
H  6.33635   -0.963417  -1.37382   -0.112977   0.460029   0.257087 
H  6.62281    0.210469   0.0331769  0.137267  -0.852427  -0.522869 
H  7.60131   -1.35344   -0.205098  -0.681373   1.06196   -0.0380929
H  3.80877   -3.51926    0.391801  -0.0362534  0.280139   0.110216 
H  1.47059   -3.14815    0.478141  -0.176446   0.117728  -0.156306 
H  0.0325302 -0.54154   -1.22845    0.744221   0.635028   0.0478098
H  0.437082   1.8247     0.631079  -0.27956   -0.128332   0.420291 
H -1.63913    1.06257   -2.40703    0.0629675  0.0909351  0.569789 
H -3.94022    1.67508   -2.56425    0.23422    0.431183   0.493834 
H -4.11204    2.6992     1.59219    0.153181   0.0346847 -0.309178 
H -1.73083    2.04866    1.82256   -0.422916   0.370271  -0.757092 
H  2.20196    1.09511    0.660885   0.12652   -0.229299   0.276549 
H  4.51109    0.665496   0.785582   0.794904   0.848623  -0.318664 
36
Energy=-231.574654048 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86995   1.11049    0.837271  -1.01014    0.680061  -0.994527 
N  6.05617   0.0769437  0.207131   2.60892   -0.194178   0.442784 
C  6.84392  -1.13005   -0.0249098 -1.08816   -0.0857741 -1.24609  
C  4.71376   0.073004   0.174999  -0.554277   1.14472    1.76112  
C  3.97999   0.740478   1.192      1.12213   -0.101552  -0.377819 
C  2.63156   0.818045   1.14343   -2.24301    0.0713812 -0.129965 
C  1.93444   0.225927   0.0879812 -1.48034   -3.18764   -2.38874  
C  0.556085 -0.362633  -0.419494  -0.567569   1.67543    3.8289   
C -0.456649  0.492727  -0.264921   0.634864   0.792418   0.507391 
C -1.85642   0.263476  -0.196765  -2.00057   -0.721915  -0.990321 
C -2.43636  -0.794125   0.535622   0.139221   0.281573  -0.544646 
C -3.80293  -0.975757   0.473683  -0.711854  -0.68395    0.77571  
C -4.66843  -0.157377  -0.2555     1.3213    -0.0797303  0.237067 
N -6.06467  -0.404731  -0.24051   -0.745583  -0.324735   0.161491 
O -6.77529   0.570328  -0.416517  -0.116007  -0.125634  -0.109161 
O -6.49676  -1.54197   -0.0373261  0.797898   1.07509   -0.159857 
C -4.08701   0.953132  -0.905517  -1.64861   -0.194757  -0.243783 
C -2.74446   1.09731   -0.947219   1.87206    0.805401   0.986227 
C  2.67194  -0.418855  -0.894628   0.794482  -0.411423  -0.490411 
C  4.01938  -0.513671  -0.847552   0.51896    0.367617  -0.596781 
H  6.26119   1.84786    1.35744   -0.129112   0.163915  -0.353896 
H  7.46249   1.64311    0.0421535 -0.291662  -0.543538   0.763238 
H  7.47126   0.689748   1.59552    1.0973    -0.532056   0.592868 
H  7.68086  -0.860671  -0.689058   0.0650433 -0.222677   0.538529 
H  7.17203  -1.63411    0.917983  -0.215043   0.42203   -0.751863 
H  6.17885  -1.78823   -0.647231   0.738638   0.120743   0.848898 
H  4.48628   1.21761    2.02738   -0.0717269 -0.191512  -0.239899 
H  2.12245   1.34721    1.93936   -0.218915  -0.0945488 -0.0503398
H  0.291464 -1.44219   -0.495659   1.02298    0.996314  -0.163711 
H -0.174325  1.52869   -0.0744023 -0.127965   0.0111012 -0.196768 
H -1.86885  -1.49773    1.14745    0.051288   0.51227   -0.277131 
H -4.24203  -1.74786    1.12812    0.124879   0.28132   -0.616155 
H -4.73821   1.67865   -1.39521    0.122869  -0.324204   0.0332867
H -2.28075   2.0062    -1.38694   -0.48745   -0.834835   0.0490648
H  2.18542  -0.917032  -1.72707    0.0294116  0.213701   0.0586041
H  4.53601  -0.836538  -1.70604    0.645746  -0.760421  -0.663313 
36
Energy=-229.278535707 Properties=species:S:1:pos:R:3:forces:R:3
C -1.53447  -0.68332   -5.16896  -0.201093  -1.29377    1.55555  
N -1.44408   0.173041  -3.9917   -1.65711    0.516527  -1.55181  
C -2.52364   1.15117   -3.9242   -0.0654837 -0.415562   0.158881 
C -0.652278 -0.07482   -2.93589   0.171388  -1.939     -0.203452 
C -0.296501 -1.41278   -2.61729  -0.256801   0.439838  -0.967797 
C  0.559719 -1.68603   -1.6079    0.669494  -0.455305   1.83803  
C  1.10154  -0.64601   -0.849407 -0.987067   2.63685    3.98167  
C  1.09693   0.0548315  0.915725  1.12075   -5.69243   -1.57982  
C  2.25169   0.581725   1.32815   0.612605   0.714435  -1.08419  
C  2.9637    0.392019   2.54118  -0.35495    0.71423    1.54943  
C  2.52191  -0.494827   3.54595   0.284516   0.280368   0.177547 
C  3.2404   -0.58053    4.72101  -0.251629  -0.953547   0.736789 
C  4.40689   0.142848   4.97902  -0.774302  -0.0738929 -0.859562 
N  5.09482  -0.0278608  6.20723   0.107334  -0.206828   0.649039 
O  6.30617   0.101407   6.15612   0.0862125  0.13255    0.160393 
O  4.4769   -0.309908   7.23676   0.282266   0.223621  -1.19777  
C  4.89042   0.953598   3.92893   0.857246   0.0205927  1.2609   
C  4.15597   1.1359     2.80986  -0.51237   -0.52639   -2.07274  
C  0.741322  0.652548  -1.1798    0.245259   0.903309  -0.0452312
C -0.124759  0.934976  -2.17826   0.206964   0.514943  -0.855078 
H -2.55879  -0.815401  -5.51278  -0.284475  -0.101704   0.359924 
H -1.12323  -1.69487   -4.89575  -0.278783   1.05764   -0.780995 
H -1.04124  -0.239035  -5.98925   1.01023    0.397926  -0.827637 
H -2.56773   1.56611   -2.90439   0.182675   0.182882  -0.573027 
H -2.40091   1.93263   -4.71479  -0.291016  -0.524274   0.712076 
H -3.48003   0.573641  -4.04494   0.523077   0.711355  -0.227311 
H -0.693493 -2.24933   -3.18689   0.136306   0.228976   0.117936 
H  0.804768 -2.72288   -1.41398   0.0143113  0.037314   0.253201 
H  0.613982 -0.684611   1.59489  -0.18105    0.856568  -0.743845 
H  2.76856   1.21142    0.603195  0.224325  -0.147198   0.0466983
H  1.62996  -1.11844    3.46236   0.403717   0.327592  -0.22663  
H  2.93009  -1.34806    5.45028   0.12121    0.660435  -0.181873 
H  5.85445   1.45058    4.04671  -0.335435  -0.0592471  0.089832 
H  4.56114   1.70691    1.94716  -0.318964  -0.169135   0.886334 
H  1.11176   1.50053   -0.612756  0.103534  -0.0537122 -0.418439 
H -0.20961   1.93025   -2.51053  -0.612892   1.05403   -0.137014 
36
Energy=-228.787246468 Properties=species:S:1:pos:R:3:forces:R:3
C  5.65168    3.92427   0.771655  0.879535  -1.14266   -0.610871  
N  4.8957     3.11699  -0.179058  2.21219    1.14169   -0.414769  
C  5.61297    2.89706  -1.43165  -1.00942    0.842602  -0.587111  
C  3.84575    2.35116   0.158913  0.274343  -0.343372   1.9295    
C  3.74347    1.83333   1.47786   0.593603   1.11183   -0.242001  
C  2.66088    1.12423   1.86749  -1.07771   -1.45718    0.318775  
C  1.62378    0.878506  0.964952 -0.194719  -3.3502    -3.07807   
C  1.03654   -0.825485  0.157662 -1.10356    1.53457    5.17936   
C -0.0972791 -0.985349 -0.527948  1.36829    2.23398   -0.205176  
C -1.19911   -1.85538  -0.312041 -0.816265  -2.59732    0.0592495 
C -1.94827   -1.89493   0.883134  0.509736  -0.174027  -0.416688  
C -2.94844   -2.83709   1.01091  -1.0304     0.104399   0.74539   
C -3.29252   -3.75258   0.013897  0.820671   0.928293  -0.635022  
N -4.36073   -4.66466   0.207878 -0.42033   -0.762865  -0.258064  
O -4.97191   -4.56774   1.25848  -0.0567892 -0.141022  -0.181293  
O -4.61104   -5.50741  -0.657235  0.41691    0.955842   0.667373  
C -2.60008   -3.63915  -1.21145  -1.02916   -1.31361    0.102406  
C -1.54992   -2.79767  -1.32993   0.762374   2.0767    -0.485062  
C  1.7445     1.39548  -0.316976 -0.587337   0.0432771 -0.540842  
C  2.82927    2.09379  -0.720002 -0.225839   1.02573   -0.173231  
H  5.89112    4.91531   0.390363  0.0289554 -0.0651841 -0.549735  
H  6.61782    3.39309   0.99847  -0.687155   0.56329    0.22487   
H  5.06599    4.11131   1.62928  -0.484734  -0.150092   1.09398   
H  6.54134    3.49044  -1.41925  -0.254766  -0.627859   0.037172  
H  5.7828     1.81463  -1.65588  -0.115957   0.957483   0.172184  
H  4.96174    3.39174  -2.20237   0.660584  -0.787711  -0.00557527
H  4.52751    2.0068    2.2107   -0.116188   0.142498  -0.227421  
H  2.6294     0.761121  2.88723  -0.0891005 -0.249855  -0.0748875 
H  1.16755   -1.46206   1.06259   0.219103   0.0246887 -0.950168  
H -0.262146  -0.275483 -1.33921  -0.216507  -0.0153178 -0.11277   
H -1.7807    -1.22991   1.73233   0.178768  -0.0874837 -0.563006  
H -3.58082   -2.78608   1.91353   0.454578  -0.317582  -0.435288  
H -2.91058   -4.26048  -2.05273   0.11491    0.0379305  0.320601  
H -1.04908   -2.64331  -2.30962  -0.291512  -0.443983   0.797432  
H  0.982102   1.21861  -1.06885  -0.0158779  0.139592   0.262696  
H  2.78308    2.6243   -1.62807   0.328786   0.162942  -1.16395   
36
Energy=-231.297915656 Properties=species:S:1:pos:R:3:forces:R:3
C -3.8023    -2.51633   -1.50357   1.12282    1.81511    0.0676508
N -2.62638   -2.84259   -0.70453  -1.82488   -1.80256   -0.270098 
C -2.54451   -4.25948   -0.368416 -0.395463  -0.0364249 -0.383529 
C -1.56704   -2.03495   -0.535316 -0.118944   1.32233   -1.76125  
C -1.24074   -1.07796   -1.53327  -1.02915   -0.746051   0.253593 
C -0.227509  -0.201417  -1.35525   1.81343    1.39514    0.333987 
C  0.527361  -0.23405   -0.180665  2.98732   -1.74549    2.7848   
C  1.92304    0.0752889  0.558023 -0.101664   1.67898   -4.02125  
C  2.21135    1.37825    0.539884 -0.955225   1.57487   -0.29801  
C  3.41689    2.124      0.653867  1.68876   -0.155588   0.645214 
C  3.51422    3.53171    0.664684  0.0380353 -0.532362  -0.161287 
C  4.76151    4.11185    0.774441  0.175459   1.15425    0.136987 
C  5.95084    3.39098    0.902436 -1.23489   -0.250929  -0.160594 
N  7.18709    4.07286    1.0352    0.528604   0.577469   0.0535443
O  8.03276    3.50657    1.70665   0.157936   0.037837  -0.134461 
O  7.3529     5.17625    0.509526 -0.53571   -1.13424    0.442829 
C  5.83016    1.98665    0.986643  1.53547    0.492338  -0.0490124
C  4.63712    1.38762    0.779821 -1.5838    -0.642993   0.729088 
C  0.189443  -1.17582    0.780616 -0.500741  -0.78056    0.436672 
C -0.812937  -2.06548    0.60589  -0.767425  -0.100529   0.548948 
H -3.56174   -2.40938   -2.55978   0.174222   0.246146  -0.315396 
H -4.22031   -1.53709   -1.13835   0.1602    -0.940646  -0.337826 
H -4.50183   -3.3059    -1.47596  -0.872691  -0.505105   0.530646 
H -1.55832   -4.65513   -0.659984 -0.181996   0.103938   0.543441 
H -2.78503   -4.42294    0.711496  0.24977   -0.18388   -0.861693 
H -3.27694   -4.77422   -1.04768   0.595747   0.124036   1.01258  
H -1.8073    -1.01793   -2.45915   0.0424486 -0.0942425  0.320665 
H -0.0276978  0.513633  -2.1436    0.228703   0.0482272  0.0829289
H  2.78385   -0.625963   0.650374 -1.54872    0.0228568 -0.0195242
H  1.37325    2.04405    0.331265 -0.0854862 -0.0570939 -0.0126565
H  2.65916    4.20462    0.578073  0.125603  -0.540301   0.112248 
H  4.80298    5.20965    0.876135  0.145983  -0.596496  -0.316053 
H  6.72051    1.39191    1.19592  -0.17015    0.226428  -0.176015 
H  4.51558    0.292288   0.921027  0.421574   0.930606  -0.338022 
H  0.753322  -1.2646     1.70366  -0.13349    0.123193  -0.0357194
H -1.15041   -2.61952    1.43493  -0.151668  -1.02827    0.616568 
36
Energy=-233.773573071 Properties=species:S:1:pos:R:3:forces:R:3
C  4.87362    4.38423  -0.761128   -0.502394  -0.652747    0.336082  
N  3.437      4.37572  -0.550306    0.501993   0.551931   -0.322973  
C  2.77448    5.62265  -0.251899    0.262014  -0.136833    0.222374  
C  2.76611    3.18014  -0.498564   -0.59065   -0.188128   -0.518028  
C  3.19064    2.11809   0.294538   -0.0397072  0.277363    0.215678  
C  2.48017    0.956135  0.344396   -0.147669  -0.870018    0.0109175 
C  1.3547     0.714939 -0.464924    0.228819   0.210284    0.327519  
C  0.590068  -0.494057 -0.410366   -0.344854  -0.160628    0.0111233 
C  0.797159  -1.52422   0.43416     0.118819  -0.357885   -0.217461  
C  0.0137472 -2.7254    0.515085   -0.404361  -0.73048     0.263495  
C -1.11775   -2.9808   -0.284872   -0.0983773 -0.364395   -0.165228  
C -1.86211   -4.14061  -0.180482    0.845909  -0.0686074   0.799853  
C -1.50374   -5.08617   0.801188   -0.243614   0.015923   -0.547462  
N -2.29186   -6.28684   0.935399    0.409695   0.249875    0.492255  
O -3.26468   -6.39963   0.23012    -0.484864  -0.00575538 -0.505392  
O -1.96788   -7.1109    1.77155     0.248663   0.167075   -0.0240328 
C -0.377327  -4.88641   1.58949     0.370835   0.0701591   0.147296  
C  0.376946  -3.73391   1.44751    -0.700967   0.18375    -0.415579  
C  0.956786   1.76933  -1.29138    -0.449467  -0.36169    -0.381922  
C  1.63276    2.95162  -1.30254     0.393895   0.400178    0.190553  
H  5.09541    4.72563  -1.76849     0.107062   0.455479   -0.0868544 
H  5.20083    3.3439   -0.729948    0.166913   0.0697929   0.13699   
H  5.40903    4.95699  -0.00101819 -0.0489059  0.0864783  -0.13287   
H  3.10587    6.46065  -0.869619    0.270526  -0.195346    0.00647802
H  1.71302    5.529    -0.398587   -0.439373  -0.177755   -0.0356845 
H  2.94713    5.85116   0.812856   -0.0143672  0.267974   -0.157359  
H  4.00913    2.26189   0.970184    0.377632  -0.00239653  0.0964165 
H  2.82285    0.182623  1.02404    -0.09175    0.0896265  -0.110245  
H -0.268628  -0.536843 -1.08228     0.240191   0.0888363   0.161024  
H  1.65925   -1.55196   1.08127     0.0614156  0.248739    0.111145  
H -1.41286   -2.2995   -1.06362     0.0632025  0.233703    0.0193505 
H -2.67451   -4.34579  -0.842991   -0.328898  -0.0207138  -0.0977484 
H -0.0847067 -5.66474   2.2927     -0.126417   0.252464   -0.125702  
H  1.22957   -3.57339   2.07649     0.243819  -0.0245227   0.116745  
H  0.113411   1.6603   -1.97932     0.240604  -0.125524    0.328795  
H  1.31079    3.69944  -1.99267    -0.0953681  0.523793   -0.149551  
36
Energy=-233.053086031 Properties=species:S:1:pos:R:3:forces:R:3
C  3.23575    5.5188   -0.582443   -0.152463  -0.370958    0.584777 
N  3.55197    4.33213   0.193078    0.326553   0.685133    0.095762 
C  4.77716    4.25928   0.952668   -0.0894232  0.830998   -0.129182 
C  2.75171    3.22618   0.0566137  -0.596158  -0.611023    0.497075 
C  2.38048    2.7204   -1.18578     0.429842   0.318058    0.168522 
C  1.60987    1.60044  -1.28194    -0.915686  -0.624629   -0.0869831
C  1.05931    0.95473  -0.159533    1.95219   -0.00651126 -0.384368 
C  0.455083  -0.353923 -0.340751   -1.42436   -0.383308    0.619274 
C  0.838737  -1.59358   0.0245043   0.152974   1.04608    -0.165339 
C  0.0200624 -2.77359  -0.0089087  -0.494086  -1.29594    -0.302636 
C -1.38707   -2.76565  -0.0821019   0.0972403 -0.0783078  -0.309888 
C -2.14123   -3.92313  -0.122068    1.06969   -0.710678    0.231998 
C -1.47806   -5.16372  -0.0364426  -0.25824    0.734629    0.0683518
N -2.2515    -6.38149  -0.0311957  -0.643394  -0.141322    0.248037 
O -2.1662    -7.09189  -1.00309     0.351844  -0.226094   -0.366587 
O -2.98522   -6.61688   0.911899    0.395162   0.461999   -0.135655 
C -0.0904062 -5.21589   0.00639047  0.0864002 -0.112641   -0.140067 
C  0.650943  -4.04639   0.0109114  -0.79677    0.527706    0.221235 
C  1.40033    1.49154   1.08491    -0.566019  -0.799259    0.216113 
C  2.21524    2.5781    1.18589     0.294809   0.697872   -0.366178 
H  3.78263    6.35996  -0.16543     0.235743   0.0109183  -0.261207 
H  2.18296    5.73966  -0.400284   -0.193461   0.019905   -0.277763 
H  3.40331    5.40517  -1.65552     0.160781   0.118385    0.0192204
H  4.6393     4.02232   2.01025    -0.234163   0.156294    0.0141925
H  5.4358     3.51046   0.549613    0.421954  -0.481934   -0.300986 
H  5.27749    5.23645   0.850079   -0.111464  -0.405286    0.273467 
H  2.81128    3.13846  -2.07277    -0.0114881  0.241415   -0.284243 
H  1.39931    1.21514  -2.27434    -0.019346  -0.113355    0.142799 
H -0.571394  -0.205921 -0.680011   -0.0299381 -0.431914   -0.214236 
H  1.85542   -1.80026   0.318367    0.199467   0.287308    0.146738 
H -1.93341   -1.84336  -0.174831    0.117814   0.240194    0.105082 
H -3.20171   -3.89614  -0.247249   -0.337247   0.0415216   0.117278 
H  0.39807   -6.18918   0.00332517 -0.0736664  0.28654     0.0832614
H  1.7199    -4.0925    0.0705244   0.251682  -0.0496786  -0.0578153
H  0.991651   1.07577   2.01041     0.110842  -0.0850986  -0.433292 
H  2.39686    2.97173   2.16121     0.29238    0.222981    0.36324  
36
Energy=-233.626440644 Properties=species:S:1:pos:R:3:forces:R:3
C  1.71117     2.91938   -4.89272    0.819336   0.56889    0.0775957
N  2.68632     2.73142   -3.83202   -0.0996833 -0.701451   0.12618  
C  4.08109     3.05108   -4.0228    -0.481866   1.03994   -0.0981247
C  2.27805     2.06886   -2.70219   -0.0764099  0.195939   0.846707 
C  1.58428     0.863294  -2.75177    0.285854  -0.0493407 -0.100246 
C  1.2227      0.218053  -1.60708   -0.535748  -0.461549   0.584876 
C  1.42522     0.765108  -0.326621   0.136437  -0.0302447 -0.386879 
C  1.06772     0.0999866  0.889617   0.157237  -0.331566   0.334557 
C  0.475989   -1.10815    0.976768  -0.0478513  0.0840797  0.139183 
C  0.173903   -1.81291    2.1918    -0.547079  -0.576016   0.724917 
C  0.829908   -1.60782    3.42186   -0.252929   0.174761   0.243414 
C  0.497018   -2.29794    4.57209   -0.681238  -0.54135   -0.822452 
C -0.507759   -3.28359    4.50054    0.599331   0.350766   0.400682 
N -0.828518   -4.04647    5.68228    0.274675   0.550533   0.0739999
O -1.9302     -4.53517    5.74546   -0.609089  -0.407967  -0.174347 
O -0.00804235 -4.11864    6.57938    0.150283   0.150059  -0.329155 
C -1.19951    -3.49535    3.31447   -0.246628   0.0458996 -0.26567  
C -0.875813   -2.77019    2.18014    0.72385    0.0722789  0.520427 
C  2.08475     1.99648   -0.283514  -0.123591   0.112095   0.655274 
C  2.49624     2.61742   -1.42369    0.126202   0.0639512 -0.614376 
H  2.24716     3.05088   -5.82864   -0.0719076 -0.33943   -0.265613 
H  1.2355      3.88104   -4.6945    -0.44162    0.109855  -0.047688 
H  0.947059    2.14192   -4.95721    0.357868   0.0856724  0.0562905
H  4.73672     2.78004   -3.19195   -0.553832   0.0447406  0.0856735
H  4.46546     2.55535   -4.89659    0.183389  -0.340263  -0.577696 
H  4.13445     4.13758   -4.20277    0.38437   -0.106123   0.094154 
H  1.44833     0.374288  -3.6949    -0.184713  -0.0964102 -0.305235 
H  0.73626    -0.747287  -1.70278    0.0813193  0.123863   0.0667819
H  1.36277     0.602424   1.8122    -0.10164   -0.0643097 -0.26261  
H  0.12086    -1.62142    0.0974718  0.0215416  0.0935668 -0.183515 
H  1.58479    -0.848641   3.52915    0.162147   0.0857668 -0.250645 
H  0.9591     -2.07869    5.50987    0.236252  -0.0570069  0.260264 
H -2.01685    -4.21493    3.30545    0.272713   0.129939  -0.0283279
H -1.3952     -2.95649    1.26151   -0.188925  -0.017335  -0.183799 
H  2.25531     2.5128     0.665565  -0.107658  -0.342489  -0.232443 
H  2.9482      3.57956   -1.32791    0.379601   0.380254  -0.162155 
36
Energy=-233.315958453 Properties=species:S:1:pos:R:3:forces:R:3
C  0.957348 -5.16698   2.25606     -0.707411   0.134513   0.393233 
N -0.143545 -4.31043   1.84988      0.0619655 -0.374393  -0.0703345
C -1.48971  -4.82748   1.79171      0.4543    -0.437428  -0.052842 
C  0.155837 -3.0597    1.37216     -0.166448   0.875821   0.273511 
C  1.13225  -2.84278   0.40431     -0.338174  -0.262832  -0.0236701
C  1.37993  -1.58901  -0.0690813    0.518411   1.11527   -0.240773 
C  0.756787 -0.440063  0.451953    -0.465593  -0.723457   0.232374 
C  0.944598  0.907129 -0.000398493  0.947249   0.885504  -1.13397  
C  2.05398   1.3212   -0.64473      0.040368  -0.70437    0.939449 
C  2.39524   2.61829  -1.1706      -0.747625   2.04356   -1.07934  
C  2.89946   3.69419  -0.413205     0.155392  -0.259707  -0.149592 
C  3.10359   4.95341  -0.945002    -0.413951  -0.476609  -1.10298  
C  2.74627   5.18437  -2.28857      0.434516  -0.0145666  0.554281 
N  2.93108   6.50397  -2.84108     -0.342813  -0.236995  -0.458796 
O  3.09234   7.41839  -2.07013      0.181813   0.272593   0.463446 
O  2.8795    6.64415  -4.04974      0.0166086 -0.325752   0.155584 
C  2.27434   4.14304  -3.07789      0.123397  -0.151826  -0.242272 
C  2.10851   2.87902  -2.53743      0.184941   0.380639   0.843815 
C -0.192747 -0.658777  1.45378     -0.113184   0.552113   0.0388955
C -0.481952 -1.91606   1.89023      0.0603407 -0.732356   0.0568159
H  0.561197 -6.15788   2.46027      0.124289  -0.188268  -0.316299 
H  1.29913  -4.788     3.22037      0.425523   0.0371345  0.117094 
H  1.79561  -5.19068   1.5566      -0.247498  -0.0836699  0.013331 
H -1.93926  -5.00715   2.77113      0.169987  -0.13028    0.165394 
H -2.13833  -4.14427   1.27258     -0.09357    0.387822  -0.257376 
H -1.4611   -5.76675   1.21492     -0.214671   0.0723603  0.228962 
H  1.60126  -3.68312  -0.0657577    0.265531  -0.230756  -0.0552947
H  2.10966  -1.48413  -0.865428    -0.10913    0.10745    0.033828 
H  0.115279  1.60761   0.110124     0.236203  -0.226646   0.138322 
H  2.91877   0.683482 -0.735183    -0.0143729 -0.625088   0.0416331
H  3.20917   3.5577    0.608151    -0.152819  -0.282862   0.191874 
H  3.55129   5.73667  -0.37308      0.0035713  0.28273    0.204268 
H  2.07051   4.33374  -4.13052     -0.0437735 -0.0291109  0.301331 
H  1.71935   2.08612  -3.14424     -0.0576442 -0.193298  -0.143065 
H -0.702688  0.17743   1.94075      0.239434  -0.177053  -0.323939 
H -1.17851  -2.01339   2.69304     -0.415163  -0.280187   0.263111 
36
Energy=-232.888368922 Properties=species:S:1:pos:R:3:forces:R:3
C  3.4568      3.76762   -3.66923   -0.535272  -0.443963   0.337328 
N  2.1862      3.82755   -2.9687     0.291608   0.351374  -0.522722 
C  1.36406     5.00881   -3.0777     0.586708   0.143521  -0.52847  
C  1.85735     2.82563   -2.09111   -0.675034  -0.71907    0.144177 
C  2.73573     2.37108   -1.11182   -0.156111   0.537234  -0.232696 
C  2.36197     1.39516   -0.23702   -0.365203  -1.45263    0.823739 
C  1.1311      0.719537  -0.328336  -0.337716   1.30423   -0.788658 
C  0.551224   -0.2626     0.554496   1.2185    -1.72346    1.64748  
C  1.13029    -1.46955    0.713562   0.0605375  0.155058  -1.00203  
C  0.833726   -2.56806    1.60135   -1.35927   -0.335084   2.09249  
C  0.384898   -3.85344    1.23835    0.516418   0.276674  -0.0552759
C  0.00606873 -4.80419    2.16717    0.28461    0.799123   1.12925  
C  0.0225055  -4.45712    3.53299    0.0437878  0.130752  -0.842293 
N -0.407742   -5.42202    4.5153    -0.684948  -0.488816   0.220386 
O  0.430777   -6.17046    4.95491    0.441103  -0.046313   0.071372 
O -1.58492    -5.4754     4.82281    0.413539   0.417174  -0.335834 
C  0.486883   -3.21083    3.93455    0.115583  -0.142365   0.198121 
C  0.895127   -2.28252    2.99172   -0.464621  -0.599907  -0.686121 
C  0.268934    1.15059   -1.34025   -0.307433  -0.258804   0.0629574
C  0.617897    2.1633    -2.1814     0.487906   0.565885  -0.393074 
H  3.30032     4.02995   -4.71192    0.0873891  0.374813  -0.0776067
H  3.76394     2.72075   -3.67755    0.176262   0.0425118  0.140839 
H  4.23676     4.37192   -3.2013     0.0457925  0.147193  -0.128433 
H  0.46433     4.87459   -3.68276    0.0569925 -0.104586  -0.24243  
H  1.03962     5.34257   -2.10799   -0.109862   0.117114   0.581296 
H  1.99281     5.80319   -3.51287   -0.37799   -0.225839   0.0488325
H  3.66465     2.88258   -0.961539   0.365814   0.0368118 -0.0798238
H  3.0637      1.12004    0.543721  -0.151215  -0.0940729  0.0246115
H -0.270158    0.0117795  1.21835    0.0907416  0.0336325 -0.380511 
H  1.911      -1.80674    0.0506074  0.34162    0.497607  -0.510842 
H  0.37989    -4.17039    0.210135  -0.0394594  0.239875  -0.265689 
H -0.265102   -5.7952     1.87498   -0.217804  -0.239489  -0.147918 
H  0.552864   -2.9941     4.99973   -0.0757524  0.0438687 -0.292368 
H  1.2276     -1.31353    3.30614    0.116835   0.189209   0.067156 
H -0.694734    0.66095   -1.50766    0.355699   0.0988034  0.260812 
H -0.0619555   2.41183   -2.96575   -0.239761   0.371939  -0.33805  
36
Energy=-233.063466049 Properties=species:S:1:pos:R:3:forces:R:3
C  2.84233     5.09325  -2.4297    -1.11595     0.562624   0.597434 
N  1.68607     4.21723  -2.51592    0.790914    0.513426  -0.267089 
C  0.590249    4.56088  -3.39009   -0.175832   -0.328683   0.342593 
C  1.6218      3.13752  -1.67197   -0.059749   -0.955474  -0.233297 
C  1.79796     3.25222  -0.296113  -0.0852903   0.271956  -0.274026 
C  1.6955      2.16137   0.514405   0.176315   -0.995442   0.822945 
C  1.51587     0.856869  0.0185498 -1.86788    -0.188809  -0.133642 
C  1.07965    -0.278647  0.835148   1.52631    -0.0247259  0.627959 
C  0.849532   -1.54045   0.420143   0.446293    0.0990563 -1.07643  
C  0.848142   -2.77493   1.16889   -1.06483    -0.299127   2.03887  
C  1.55985    -3.96883   0.937594   0.0473789   0.394686  -0.131068 
C  1.44284    -5.07983   1.7513    -0.902448    0.759637   0.568229 
C  0.536479   -5.03391   2.82954    0.614503   -0.180071  -0.250654 
N  0.389829   -6.20045   3.66527   -0.450862    0.441668   0.179232 
O  0.768287   -7.25856   3.22517    0.360895   -0.422678  -0.31956  
O -0.139485   -6.07564   4.75496    0.0595295   0.285705  -0.142767 
C -0.161667   -3.86594   3.10983   -0.0941658   0.255291   0.22523  
C -0.00608041 -2.75079   2.30386    0.446008   -0.874632  -0.142933 
C  1.38179     0.741178 -1.36772    0.155193   -0.491643  -0.272692 
C  1.42882     1.83666  -2.17556    0.159875    0.524629  -0.137811 
H  3.51817     4.76984  -1.64282    0.118634   -0.304761  -0.286881 
H  2.43608     6.04645  -2.08807    0.34549     0.628219  -0.141533 
H  3.35385     5.23673  -3.38376   -0.0513409  -0.24496    0.0663674
H  0.631779    5.57766  -3.78765    0.237021   -0.0810922  0.419946 
H  0.576186    3.89668  -4.23604   -0.128878   -0.396459  -0.641919 
H -0.350081    4.41476  -2.83318    0.161456    0.205604  -0.216084 
H  1.88522     4.22537   0.142606   0.216177    0.304758   0.12318  
H  1.78272     2.31674   1.58488   -0.0947114  -0.133146  -0.0308022
H  1.24793    -0.103507  1.89894   -0.0856512  -0.204481  -0.0339331
H  0.627718   -1.75761  -0.612507   0.379533    0.280208  -0.487152 
H  2.28089    -4.04065   0.1422     0.0138398   0.23371   -0.275946 
H  2.04252    -5.95062   1.59923    0.0845495  -0.295823  -0.121714 
H -0.803555   -3.83692   3.98907    0.086173   -0.053749  -0.281448 
H -0.567069   -1.86125   2.50966   -0.0785705   0.184137   0.0819109
H  1.2726     -0.237032 -1.84481   -0.00081704  0.374089   0.309804 
H  1.37171     1.67742  -3.22939   -0.169112    0.156351  -0.504318 
36
Energy=-233.420830477 Properties=species:S:1:pos:R:3:forces:R:3
C  2.31883  -5.50212   1.36869   -0.154926     0.314635   -0.570631  
N  2.66255  -4.63128   0.258304   0.34287     -0.0585648   0.192942  
C  3.50992  -5.10781  -0.808905  -0.839022    -0.464058   -0.301207  
C  2.32637  -3.30335   0.334065  -0.485817     0.56965    -0.3422    
C  2.59642  -2.52642   1.45684    0.112641    -0.296367   -0.11159   
C  2.27593  -1.20203   1.48319   -0.370507     1.30964     0.180544  
C  1.56945  -0.567433  0.444905   0.959727     0.459586   -1.14356   
C  1.44683   0.875613  0.228242  -0.629522    -0.278965    1.66183   
C  0.47179   1.46328  -0.493768   0.347536     0.101136   -0.502784  
C  0.121296  2.85643  -0.490407  -0.252676     0.959675    0.00137193
C  0.946743  3.86708   0.0412509  0.0328994    0.34834    -0.115367  
C  0.578044  5.19883   0.0663566 -0.90829     -0.578004   -0.448905  
C -0.697696  5.55485  -0.41524    0.705145     0.24109     0.367756  
N -1.11058   6.93539  -0.344493   0.624368    -0.187806   -0.238708  
O -2.18302   7.22241  -0.817813  -0.711724     0.0424706  -0.172169  
O -0.345063  7.75363   0.132638   0.0645652   -0.301151    0.136952  
C -1.52958   4.59333  -0.975212  -0.170694    -0.268278   -0.174072  
C -1.12951   3.26858  -1.02337    0.627758     0.287635    0.435407  
C  1.26288  -1.36231  -0.662923  -0.528781     0.00444906 -0.276366  
C  1.63056  -2.67264  -0.715285   0.134392    -0.595425    0.206077  
H  2.3299   -6.53075   1.01894    0.335322    -0.0894467   0.0935066 
H  1.27783  -5.29348   1.61994   -0.00306054   0.106084    0.257607  
H  2.94267  -5.35728   2.25317    0.0958836   -0.189944   -0.0340356 
H  4.00227  -4.32901  -1.39601   -0.418632     0.137472    0.267339  
H  4.28719  -5.73888  -0.415725   0.402869    -0.332426    0.300705  
H  2.87532  -5.72637  -1.46494    0.349101     0.0403446  -0.274533  
H  3.17781  -2.9414    2.25488   -0.000385946 -0.170775    0.337512  
H  2.56226  -0.629776  2.35966   -0.0226036    0.104646   -0.124758  
H  2.01153   1.48669   0.934183  -0.116121    -0.0985897  -0.127806  
H -0.079686  0.913899 -1.23995   -0.273593    -0.346289    0.262395  
H  1.93797   3.64538   0.396256   0.0742213   -0.266244    0.0435955 
H  1.24606   5.95814   0.410208   0.129011     0.233384    0.219614  
H -2.48131   4.90728  -1.40132    0.213589    -0.113606    0.201998  
H -1.78636   2.52739  -1.43267   -0.147462    -0.149249   -0.17218   
H  0.686412 -0.962924 -1.50233    0.362539    -0.0692439   0.355269  
H  1.32239  -3.23967  -1.5654     0.119378    -0.405807   -0.391545  
36
Energy=-233.34396568 Properties=species:S:1:pos:R:3:forces:R:3
C -1.18231   -1.3239    -5.08771   0.433636    0.184673    0.622447 
N -0.0895094 -1.90223   -4.32615  -0.209793    0.0936266  -1.03459  
C  0.401495  -3.20785   -4.6964   -0.367363   -0.00265718  0.281954 
C  0.343265  -1.2708    -3.18766   0.814509    0.239853    0.25353  
C -0.530857  -0.833141  -2.19693  -0.0973608  -0.436904   -0.209663 
C -0.0612293 -0.237855  -1.06447   0.168481    0.489337    0.677143 
C  1.29884    0.0660787 -0.870317 -1.0852     -0.561002   -0.158582 
C  1.7529     0.653132   0.355723  0.716538    0.624334    0.888051 
C  1.21861    0.547719   1.58891  -0.55127    -0.956894   -0.362494 
C  1.72858    1.00113    2.86135   1.05951     1.88209     0.47101  
C  1.91441    0.288724   4.06276  -0.00690011 -0.0995522  -0.454243 
C  2.41001    0.875161   5.21193  -0.123505    1.16352    -0.64837  
C  2.69542    2.25519    5.19596  -0.200574   -0.716616    0.213271 
N  3.1664     2.89186    6.40184  -0.00450736 -0.453306    0.278468 
O  4.06198    3.69313    6.29033   0.279594    0.551617   -0.280263 
O  2.68822    2.56195    7.4722   -0.153122   -0.192376   -0.440285 
C  2.55473    2.98711    4.02351   0.192134    0.184174   -0.142833 
C  2.08932    2.37524    2.87184   0.0847536  -0.525635    0.815538 
C  2.16828   -0.337438  -1.88735   0.574689    0.619912    0.465568 
C  1.70805   -0.981883  -2.99541  -0.515273   -0.273157   -0.358294 
H -0.910862  -1.29986   -6.1395   -0.138926   -0.334174   -0.212076 
H -1.25969   -0.278495  -4.78524  -0.210113   -0.0374589   0.0958392
H -2.13793   -1.82388   -4.91657  -0.0361829  -0.0838546  -0.183963 
H  0.371451  -3.40633   -5.77033  -0.256876    0.264726    0.0903315
H  1.42523   -3.32383   -4.38737   0.442073    0.0068934   0.233785 
H -0.198403  -3.96125   -4.15952   0.08962    -0.162163   -0.284988 
H -1.56998   -1.0833    -2.2658   -0.369671    0.0882996  -0.152458 
H -0.781359   0.0303103 -0.298199  0.159808    0.0422698  -0.0366585
H  2.69103    1.19831    0.240172  0.0580382  -0.232807    0.247973 
H  0.268457   0.0629829  1.74692  -0.182501   -0.559297   -0.371985 
H  1.73401   -0.770773   4.11405  -0.180572   -0.179055   -0.248492 
H  2.60849    0.302648   6.09162  -0.0810521  -0.15301     0.294326 
H  2.84713    4.03612    4.02196  -0.170393   -0.239596    0.0191023
H  1.95803    2.95088    1.97755   0.0232011   0.116834   -0.179153 
H  3.23774   -0.11332   -1.83798  -0.370506   -0.0327678   0.190703 
H  2.41448   -1.21831   -3.75976   0.215086   -0.319873   -0.379653 
36
Energy=-232.76239726 Properties=species:S:1:pos:R:3:forces:R:3
C  6.32742  -1.60675  -1.7664     0.371078  -0.882483    0.579293   
N  5.39438  -2.3357   -0.923688  -0.373897   0.110561   -0.825307   
C  5.65102  -3.69336  -0.505364   0.496287   0.615375    0.708119   
C  4.17244  -1.75696  -0.691114  -0.692313   0.356911    0.800056   
C  3.38455  -1.23675  -1.71375    0.284968  -0.466354    0.133165   
C  2.16143  -0.697699 -1.44765   -1.40992    0.924466    0.429835   
C  1.6676   -0.535234 -0.140131   1.08758   -1.26015     0.286089   
C  0.364958 -0.107692  0.321834  -1.66165    1.9197     -1.16805    
C  0.054005  1.20337   0.364011   0.901962   0.0806046   0.417252   
C -1.18847   1.89286   0.619008  -2.33708   -0.772723    0.199955   
C -1.44991   2.8368    1.63196    0.330854   0.0533122  -0.45656    
C -2.7112    3.34898   1.87058   -0.524128  -0.805862   -0.982885   
C -3.79039   2.87048   1.10078    0.770597   0.412473    0.310408   
N -5.11149   3.38099   1.37466   -0.606813   0.0915403  -0.57851    
O -5.62517   3.09099   2.42754    0.209258  -0.0701174   0.461863   
O -5.66507   4.04388   0.515987   0.449481  -0.216289    0.0203204  
C -3.57041   1.9626    0.0724349 -0.182874   0.202888   -0.245046   
C -2.29411   1.48596  -0.174974   0.133346   0.380182    0.922721   
C  2.48127  -1.02089   0.887093  -0.219212   0.190262    0.299981   
C  3.67983  -1.60991   0.619914   0.724321  -0.226364   -0.462153   
H  6.81602  -2.31597  -2.42882   -0.0156889  0.0636076  -0.519157   
H  7.11048  -1.25201  -1.09459    0.272746   0.436155   -0.0260016  
H  5.90043  -0.75946  -2.30701   -0.0943785 -0.405551    0.211093   
H  4.77535  -4.3458   -0.471531  -0.14455    0.45866     0.0180838  
H  6.35909  -4.15755  -1.1688     0.37122   -0.128638   -0.373372   
H  6.11447  -3.63667   0.493499  -0.0852094 -0.457386   -0.000998591
H  3.6848   -1.37908  -2.73193    0.15412    0.113383   -0.317171   
H  1.56353  -0.360809 -2.28829   -0.0972857  0.0172105   0.143467   
H -0.434906 -0.836717  0.461103   0.334981   0.033249    0.068465   
H  0.81634   1.96161   0.282523   0.751223  -0.198666   -0.233495   
H -0.653375  3.24871   2.22657    0.308175  -0.182098    0.0577234  
H -2.87616   4.11462   2.59694   -0.0295216  0.117309    0.33307    
H -4.4116    1.66178  -0.550321   0.231871  -0.00912169  0.182818   
H -2.13486   0.765957 -0.952527   0.0398125 -0.117547   -0.189741   
H  2.19412  -0.907469  1.93643   -0.108557  -0.0194182  -0.439762   
H  4.27801  -1.91384   1.44997    0.359199  -0.359082    0.234434   
36
Energy=-233.376811152 Properties=species:S:1:pos:R:3:forces:R:3
C  4.5513    1.15904   -4.71674   -0.438085  -0.179569    0.647349 
N  3.14963   0.942535  -4.40521    0.602333  -0.229253   -0.829666 
C  2.16496   1.17917   -5.43345    0.144348   0.378949    0.230763 
C  2.78266   0.670451  -3.11159   -0.480452  -0.641697    0.358794 
C  3.22733   1.42913   -2.03277   -0.026688   0.137061   -0.495169 
C  2.81587   1.14777   -0.764331   0.0863759 -0.452052    1.04849  
C  2.01801   0.0318835 -0.451138  -0.936211   1.38229    -0.785619 
C  1.41223  -0.0516918  0.869667   0.495775  -1.26961     0.66674  
C  0.127485 -0.0995046  1.27522    0.526537   0.20808    -0.524741 
C -0.330224 -0.441038   2.59323   -0.523648  -0.00554756  1.03605  
C  0.496806 -0.965359   3.60642   -0.0274398  0.164788    0.295717 
C  0.026621 -1.28455    4.86625   -0.964659   0.375656   -0.56528  
C -1.34787  -1.12516    5.13375    0.547952   0.0507318   0.203146 
N -1.85252  -1.48176    6.43718   -0.418371  -0.0106554  -0.455164 
O -1.0628   -1.90353    7.24648    0.50927   -0.136       0.37372  
O -3.04672  -1.37894    6.6528     0.0945404  0.174995   -0.268759 
C -2.19141  -0.582968   4.17219   -0.187916   0.173999   -0.233772 
C -1.69611  -0.236613   2.92637    0.678054  -0.498715    0.255177 
C  1.60853  -0.751903  -1.53332   -0.469537  -0.422262    0.637476 
C  1.97312  -0.441171  -2.80823    0.498341   0.321468   -0.44777  
H  4.83259   0.530374  -5.55708   -0.0228998  0.194128   -0.381207 
H  5.1252    0.782003  -3.86891    0.0715715  0.211208    0.0446214
H  4.79659   2.20997   -4.88364    0.0442073 -0.00256681 -0.193206 
H  2.4995    0.913937  -6.43911    0.300239   0.0738682   0.214838 
H  1.27638   0.604778  -5.23985   -0.383818  -0.246288    0.202961 
H  1.88868   2.24607   -5.40002   -0.0468812 -0.0784737  -0.327948 
H  3.79294   2.32013   -2.21527    0.335301   0.180812   -0.0653722
H  3.1455    1.807      0.0321795 -0.152596  -0.0979458   0.0214576
H  2.19328  -0.318257   1.58351   -0.22131    0.264743    0.335721 
H -0.676222  0.202899   0.623048   0.0525797 -0.075661   -0.396917 
H  1.55594  -1.07988    3.45532    0.0887012 -0.0433042  -0.251299 
H  0.682917 -1.6155     5.64134    0.155731  -0.231433    0.203814 
H -3.23506  -0.407581   4.42903    0.261065  -0.125026   -0.10332  
H -2.35685   0.156721   2.18      -0.167765   0.170928   -0.132208 
H  1.0146   -1.65782   -1.3817     0.12622    0.409199    0.167229 
H  1.67154  -1.10737   -3.58567   -0.150864  -0.126842   -0.486653 
36
Energy=-232.914122676 Properties=species:S:1:pos:R:3:forces:R:3
C -4.01632   -4.44862   2.447    -0.152235   -0.761578   0.660072  
N -3.28155   -3.29885   2.87723   0.105313    0.344495   1.0053    
C -3.40885   -2.9112    4.29787  -0.00539846 -0.610174  -0.754052  
C -2.65949   -2.43822   2.02291   0.13693     0.517645   0.147222  
C -2.89532   -1.04209   2.10952   0.72014    -1.22093    0.0131728 
C -2.22815   -0.212994  1.26986   0.588818    1.68306   -0.083727  
C -1.2229    -0.597576  0.367925 -0.263279   -1.00118    0.604417  
C -0.490685   0.298455 -0.476167 -0.827965   -0.0464575 -0.360252  
C -0.94238    1.44195  -1.0558    0.159494   -1.34516    1.30192   
C -0.15532    2.26207  -1.86457   0.687749    0.171815  -1.09233   
C  1.21012    1.98828  -2.08475  -0.044088    0.317307   0.758467  
C  1.93165    2.86331  -2.81795   0.493997    1.29717   -1.54353   
C  1.33325    3.94814  -3.50891  -1.05864    -0.736083   0.813907  
N  2.09452    4.93562  -4.16956   1.24587    -0.165012   1.15277   
O  3.29201    4.95349  -3.89283  -0.172637   -0.108701  -0.432383  
O  1.54866    5.78056  -4.82971  -0.506948    0.319464  -0.665907  
C -0.0537012  4.13735  -3.39496   0.258432   -0.0200976 -0.0946769 
C -0.777133   3.30771  -2.55735  -0.680698    0.275451  -0.623813  
C -0.929583  -1.98187   0.40278  -0.26902     0.743341  -0.381235  
C -1.66256   -2.87621   1.15673   0.170943    0.681203  -1.08884   
H -4.40381   -4.29757   1.46473   0.366144   -0.112028  -1.10721   
H -4.90944   -4.32674   3.03236  -0.737258   -0.93565    0.650333  
H -3.59029   -5.52945   2.55232  -0.256543    1.91777    0.0171834 
H -4.4468    -2.77827   4.69401   0.733545    0.146066  -0.592047  
H -2.95269   -3.74198   4.79327  -0.0331363  -0.815359   0.854769  
H -2.73229   -2.09721   4.53744  -0.419996    0.413205  -0.253181  
H -3.49378   -0.635452  2.8906   -0.526486    0.0598371  0.155986  
H -2.35924    0.856412  1.43976  -0.168407   -0.112479  -0.338918  
H  0.427157  -0.112897 -0.832649  0.544191   -0.106216   0.0215162 
H -1.9212     1.79765  -0.889475 -0.964158    0.133776   0.435757  
H  1.73856    1.21289  -1.53667  -0.279011    0.109972  -0.269361  
H  2.97922    2.76745  -3.02058   0.43011    -0.26002    0.244103  
H -0.457531   4.95708  -3.98635  -0.24511    -0.246044   0.33128   
H -1.88781    3.37628  -2.48483   1.06216     0.227065  -0.00583997
H -0.144701  -2.37143  -0.22499   0.114748    0.0214582 -0.0888797 
H -1.42462   -3.88441   0.914924 -0.207565   -0.776931   0.607982  
36
Energy=-231.540772682 Properties=species:S:1:pos:R:3:forces:R:3
C -7.06695   -1.04056    0.0471385    0.940595  -1.37788    0.84999  
N -6.05903   -0.0720421 -0.28785     -3.56583    0.889613  -1.33408  
C -6.64732    1.04403   -1.06208      1.35368    0.0707699  0.0381428
C -4.70934   -0.240475  -0.201318     0.521178   0.161942  -0.724367 
C -3.88826   -0.0723316 -1.34581     -0.748773   0.10857    1.44975  
C -2.54606   -0.208135  -1.2132       1.768      0.715259  -0.45164  
C -1.85878   -0.402039  -0.00408023  -2.50781    1.1894     0.566269 
C -0.424647  -0.389273   0.0811052    1.86145    0.816106  -0.769898 
C  0.477837   0.623939   0.000409011 -3.48395   -1.39342   -0.296479 
C  1.87065    0.51481    0.0696138    2.48809   -0.562298  -0.0274852
C  2.62587   -0.197567  -0.884336    -1.1108    -0.284554   0.656595 
C  3.9405    -0.395416  -0.646697     2.52512    0.448517   0.893636 
C  4.61782    0.226449   0.433529    -2.64294   -0.515373   0.648535 
N  5.92777   -0.121206   0.837345     1.81162    0.594639  -2.03464  
O  6.76502    0.684679   0.436788    -0.0420699 -0.102917   0.686787 
O  6.20511   -1.17967    1.33775     -0.573604  -0.101613   0.43164  
C  3.8848     1.04733    1.30603      0.543338  -0.296316  -0.303299 
C  2.51802    1.16339    1.12802     -0.169105   0.987552  -0.0266189
C -2.70554   -0.438185   1.12959      1.04635   -0.542363  -0.835875 
C -4.08206   -0.419932   1.02762      0.743852  -0.568873  -0.258143 
H -7.64007   -0.644491   0.854905    -1.23142    0.526201   0.266431 
H -6.41083   -1.70582    0.578274    -0.181638  -1.62525    0.180629 
H -7.7558    -1.62921   -0.687541     1.51147    1.39301    0.572631 
H -7.73746    1.27652   -0.964674     1.1267    -0.922185   0.0582962
H -6.08193    1.86983   -0.685123     0.0168909  1.25409    0.291948 
H -6.29675    0.970156  -2.08645     -0.760392  -0.108121  -0.609199 
H -4.29772    0.267036  -2.26818     -0.22858   -0.189469  -0.433368 
H -1.94584    0.0317909 -2.09176      0.0550722 -0.384161   0.0738237
H -0.0580992 -1.38982    0.0238286    0.66379   -0.649086   0.47452  
H  0.175627   1.62464   -0.139383    -0.845441   1.02139    0.25986  
H  2.15799   -0.748138  -1.69603     -0.0725044  0.402246   0.135564 
H  4.59778   -0.946374  -1.28862     -0.113196  -0.428135  -0.42025  
H  4.4708     1.53211    2.08473     -0.554113   0.012806   0.0190871
H  1.90455    1.85381    1.75296      0.658863  -0.809171  -0.338736 
H -2.27092   -0.544077   2.11029      0.136269   0.0283267  0.0722747
H -4.54973   -0.644108   1.95636     -0.940174   0.240759   0.237677 
36
Energy=-231.508862783 Properties=species:S:1:pos:R:3:forces:R:3
C  4.40807   -0.124793  -1.59208   -0.382006  -0.688415   -1.12271  
N  3.66167    0.150948  -0.398428   2.73461    1.9029      1.58773  
C  4.51912    0.416713   0.783209  -0.716226  -1.26188     0.138287 
C  2.31305    0.0518254 -0.22842   -0.237613  -0.0947626   0.340753 
C  1.77603   -0.737597   0.82074    0.448451   1.22176    -0.955944 
C  0.43104   -0.780261   0.984199  -1.75638    0.112507    1.37384  
C -0.505133  -0.019846   0.264982   1.89206    1.17487    -1.22061  
C -1.92216    0.0710188  0.482206  -1.43974   -0.00794115 -0.783819 
C -2.9038     0.0340594 -0.457263   3.48438   -0.652221    0.908138 
C -4.27371   -0.0908769 -0.198356  -2.38695    0.563549    1.42585  
C -4.94447   -1.29442    0.10068    0.996426   0.272999   -0.95577  
C -6.27741   -1.25231    0.313666  -2.15245    0.860866    0.549299 
C -6.99112   -0.0304352  0.413639   1.6853    -0.362925   -1.64989  
N -8.40568    0.0141988  0.39887   -0.251352   0.347016    2.62173  
O -8.85788    0.910073   1.10867   -0.304732   0.171885   -0.694074 
O -9.07489   -0.869353  -0.0692862  0.167854  -0.305726   -0.708918 
C -6.29015    1.17532    0.248703  -0.541917  -0.264528    0.0904649
C -4.94673    1.13078   -0.077638  -0.0510517  0.63596     0.560976 
C  0.0812543  0.848573  -0.686599  -0.464077  -1.04817     0.0889604
C  1.43331    0.839089  -0.964797  -0.969171  -0.539677   -0.136863 
H  4.10954    0.595546  -2.31996    0.511766   1.11334    -0.900675 
H  3.85782   -0.984687  -1.9282     0.490814  -1.26665    -0.787583 
H  5.55778   -0.311752  -1.6554    -2.22607    0.473191    0.928983 
H  4.20508    1.17562    1.54306    0.0909418 -0.366633   -1.15296  
H  4.44423   -0.558385   1.21598    0.392754  -0.660185    1.61499  
H  5.56738    0.469045   0.507301  -0.179232   0.747912   -0.219442 
H  2.41189   -1.19738    1.54038    0.274643  -0.43333     0.0793399
H  0.0666863 -1.31269    1.86366   -0.121507  -0.234364   -0.316564 
H -2.19709    0.324967   1.48153   -0.37844   -0.51913     0.729854 
H -2.68276   -0.0220293 -1.48696    0.69547   -0.308032   -1.0561   
H -4.47      -2.26455   -0.020251   0.184939   0.346003    0.234293 
H -6.88738   -2.1089     0.51817    0.0622494 -0.571838   -0.131162 
H -6.88483    2.07685    0.384217   0.423421  -0.00427909 -0.185175 
H -4.33345    2.05904   -0.153656  -0.767175  -0.794279   -0.117284 
H -0.550771   1.50385   -1.26371   -0.129288   0.0654913   0.0259161
H  1.66245    1.4144    -1.8297     0.919306   0.374718   -0.20386  
36
Energy=-231.739281495 Properties=species:S:1:pos:R:3:forces:R:3
C -6.95258   0.865278   0.470929   0.117678    1.21073    -0.754626  
N -5.94452   0.0451249  1.07926   -1.55055    -1.18389     2.98469   
C -6.39981  -0.593546   2.33206    0.170216    0.162422   -0.619581  
C -4.61611   0.010071   0.776575   0.365217    0.19286     0.297668  
C -3.64203   0.214138   1.78743   -0.9542     -0.629586   -1.1234    
C -2.3299    0.132019   1.45711    1.96466    -0.547457    0.361801  
C -1.82399  -0.246715   0.203102  -2.43877     0.0337645  -0.164194  
C -0.447473 -0.412011  -0.161262   1.71473     1.18004    -0.703779  
C  0.415571  0.575429  -0.518622  -2.26782    -0.190704    0.396473  
C  1.78252   0.522971  -0.840569   1.60748    -1.1606     -0.0129629 
C  2.45194   1.26632   -1.83413   -1.32474    -0.436968    0.158987  
C  3.73525   0.954079  -2.11605    2.48621    -0.754855    0.450081  
C  4.47859   0.0283592 -1.33962   -2.62439    -0.783011    0.209073  
N  5.74525  -0.474943  -1.7146     1.75124     2.10066    -0.591694  
O  6.66352   0.255685  -1.34876    0.00217879 -0.596766    0.115231  
O  5.88981  -1.40594   -2.46294   -0.532872   -0.463425    0.251615  
C  3.84366  -0.611361  -0.262569   0.462373    0.134232   -0.415906  
C  2.49917  -0.374559  -0.0400573  0.463422   -0.13696     0.871208  
C -2.82945  -0.563928  -0.741323   0.849672    0.511253    0.457358  
C -4.17325  -0.382781  -0.482594   0.916071    0.467559   -0.187269  
H -7.10246   0.4926    -0.517232  -0.980155   -0.633058   -0.867161  
H -6.34604   1.72866    0.266321  -0.448958    1.56315    -0.0682644 
H -7.97238   1.17258    0.946698   2.2123     -1.06598    -0.241247  
H -6.8892    0.0693042  3.08908    0.720635   -0.293877   -0.597321  
H -7.11962  -1.2971     1.97068   -1.08745    -0.489939    0.077982  
H -5.62688  -1.23862    2.73723    0.260829    0.441461    0.359185  
H -3.9258    0.315346   2.80862   -0.203865    0.372511    0.351644  
H -1.61829   0.191037   2.28162    0.0564904   0.347692   -0.222942  
H -0.147181 -1.42216   -0.329042   0.338184   -0.62022     0.0939272 
H  0.115258  1.58564   -0.558148  -1.09213     1.0303      0.193058  
H  1.92467   1.94161   -2.5026    -0.026423   -0.0384139   0.381493  
H  4.32565   1.43377   -2.87036   -0.179843    0.310803   -0.494079  
H  4.48078  -1.27291    0.321554  -0.532397    0.00353973  0.0889726 
H  1.96823  -0.806773   0.840208   0.63194     0.172682   -0.947322  
H -2.5433   -0.903903  -1.72338    0.122777   -0.033217   -0.0828383 
H -4.76261  -0.491127  -1.36149   -0.96973    -0.176732   -0.00585775
36
Energy=-231.935657829 Properties=species:S:1:pos:R:3:forces:R:3
C -5.52315   -3.78868     -0.95514    1.02758    -0.0151809  -0.817819  
N -5.12488   -2.84867      0.0558245 -2.20492     0.461251    1.82287   
C -6.16352   -2.52488      1.06178   -0.274393    0.307785   -1.29978   
C -4.0017    -2.07669      0.0611983  0.30356     0.617591   -0.0314028 
C -4.09911   -0.66511      0.162586   0.35904    -1.52427     0.308089  
C -2.95938    0.0674885    0.205619   0.982406    1.60348     0.591268  
C -1.65553   -0.4505       0.265465  -1.22311    -1.59871    -0.148101  
C -0.442816   0.305384     0.36999    0.726354    0.637919   -1.20474   
C  0.0542857  1.16931     -0.554191  -1.81376    -0.388638   -0.0742552 
C  1.16852    2.02374     -0.485188   1.29807     0.0505145   1.4793    
C  1.46381    3.14805     -1.28304   -0.546226   -1.27566    -0.57072   
C  2.6501     3.76877     -1.10619    1.78614     0.757705    1.11821   
C  3.52809    3.43753     -0.042337  -1.42483    -0.78019    -0.302235  
N  4.81729    4.00231      0.0594364  0.584415   -0.314056   -1.37055   
O  5.36474    4.29088     -1.00259   -0.380309    0.285337    0.400464  
O  5.37226    4.03108      1.1266     0.109215    0.166154    0.821203  
C  3.16447    2.40254      0.834585   0.242382    0.350075   -0.00382432
C  2.00225    1.69358      0.589923   0.751798    0.422426    1.11981   
C -1.60821   -1.86496      0.289305   0.207637    0.948622   -0.246571  
C -2.73455   -2.64716      0.130967   0.747792    0.710652   -0.503253  
H -5.30276   -4.76427     -0.584365  -0.665155   -1.23552     0.421691  
H -4.68436   -3.63178     -1.60858    0.039691   -0.0979575  -1.43516   
H -6.52444   -3.79969     -1.55355    1.48714     0.738169    1.48997   
H -6.11727   -1.51547      1.54229    0.331519   -1.20966    -0.314875  
H -7.01434   -2.56201      0.414905  -1.40591     0.534796   -0.0521556 
H -6.36018   -3.33891      1.75199    0.681158    0.00154906  0.50778   
H -5.03963   -0.191123     0.318657  -0.410963    0.192574   -0.305516  
H -3.07723    1.13623      0.388887   0.156061   -0.0382096  -0.386923  
H  0.200413   0.000567918  1.16502    0.00224984 -0.146475    0.60877   
H -0.451823   1.36382     -1.45879   -1.32756    -0.117207   -0.79118   
H  0.865238   3.41298     -2.15046   -0.15875    -0.0770491   0.359851  
H  2.98637    4.61067     -1.67697   -0.155195    0.200881   -0.511492  
H  3.85704    2.22951      1.65628   -0.330186   -0.275244   -0.103969  
H  1.63825    0.908691     1.2935     0.971694    0.848959   -0.725913  
H -0.654538  -2.36018      0.373905   0.152519    0.0172204   0.0180864 
H -2.4867    -3.67139     -0.0141815 -0.627135   -0.759648    0.133071  
36
Energy=-232.253769327 Properties=species:S:1:pos:R:3:forces:R:3
C -6.61932   -0.486433   -2.03683   -0.865292  -0.372338   -0.140919 
N -5.98037   -0.529941   -0.757454  -0.873509   0.0644944   0.668085 
C -6.86804   -0.444749    0.421451   0.410395  -0.319147   -0.684177 
C -4.63247   -0.430236   -0.582115   0.279318   0.17089     0.586816 
C -4.09318    0.51321     0.32969   -0.34433   -1.30929    -0.689963 
C -2.75008    0.556241    0.507954   1.45627    0.37146     1.14238  
C -1.82084   -0.332243   -0.0568782 -1.62162   -0.46346    -0.503685 
C -0.406619  -0.32252     0.170787   1.16635    1.1115     -0.363745 
C  0.427471   0.746295    0.073235  -2.23999   -0.495244   -0.505863 
C  1.81379    0.839429    0.279541   1.71089   -0.791927    0.716626 
C  2.75467    1.42407    -0.592689  -1.20828   -0.566455   -0.27511  
C  4.06826    1.26344    -0.32333    1.88861   -0.0691859   1.48293  
C  4.52873    0.678672    0.884299  -2.03694   -0.0925734  -1.08954  
N  5.90161    0.377265    1.03378    0.432665  -1.38764     1.51396  
O  6.19802   -0.815599    1.04337   -0.269703   0.761122   -0.421035 
O  6.66001    1.25671     1.34854    0.481459   0.702538   -0.427153 
C  3.58236    0.218605    1.81442    0.857761  -0.00427864 -0.23307  
C  2.23883    0.283098    1.4919     0.118408   0.108402    0.861444 
C -2.41267   -1.33622    -0.860168   0.601916   0.778445    0.244367 
C -3.76      -1.34695    -1.16039    1.08404    0.433163   -0.18915  
H -6.01792    0.0515707  -2.73446    0.900054  -0.21346    -0.740147 
H -7.3862     0.23945    -1.83641   -1.30321    0.0103313  -0.423298 
H -7.06576   -1.44034    -2.53837    0.875466   1.23831     1.17291  
H -7.7567     0.231227    0.348825   1.0246    -0.247326   -0.0916145
H -7.20758   -1.45441     0.516352  -0.952688  -0.782066    0.188929 
H -6.27878   -0.311619    1.32298   -0.0528088  0.584217   -0.0733254
H -4.72895    1.09954     0.950657  -0.29108    0.474024   -0.0161551
H -2.38668    1.22132     1.29236    0.127516   0.153294   -0.355421 
H  0.0313255 -1.29427     0.222025   0.353111  -0.51511     0.250628 
H  0.0688919  1.70801    -0.169252  -1.12948    0.899283   -0.38002  
H  2.47042    1.82891    -1.56025   -0.192325   0.0369769   0.337541 
H  4.86411    1.63931    -0.934058  -0.0138992  0.166548   -0.589584 
H  3.99876   -0.175434    2.73968   -0.49804   -0.053319   -0.111414 
H  1.44848   -0.00797962  2.22278    0.916356   0.0304524  -0.686727 
H -1.78717   -2.09127    -1.308      0.137796  -0.0594196  -0.0104929
H -3.98939   -2.05451    -1.92083   -0.929779  -0.353225   -0.165    
36
Energy=-232.005323102 Properties=species:S:1:pos:R:3:forces:R:3
C -3.79773    4.40429   2.91954    1.39186   -0.905753   0.956933 
N -3.57968    3.97546   1.56432   -1.97029    3.01503   -0.192574 
C -4.26257    4.85685   0.586081  -0.184818  -1.8231    -0.242436 
C -3.04364    2.78084   1.18607   -0.253798  -0.47487   -0.564587 
C -3.77439    1.89587   0.35232    1.1689     0.812387   0.555849 
C -3.19338    0.734538 -0.0366259  0.163374  -1.42054   -1.42287  
C -1.86675    0.355603  0.224885   1.01036    1.68382    0.407048 
C -1.18913   -0.781762 -0.339002   0.227498   0.0914341 -0.606057 
C  0.138958  -1.02494  -0.495939  -2.03669    1.65456    0.660579 
C  0.699939  -2.20065  -1.00123    0.45565   -1.53266   -1.09222  
C  0.201556  -2.82426  -2.16337   -0.647641   0.18811    0.849218 
C  0.694208  -4.03414  -2.50594    1.45754   -1.80685   -0.222558 
C  1.80328   -4.61728  -1.8409    -1.68734    1.05908    1.25347  
N  2.17516   -5.96924  -2.03234    1.75467    0.498691  -1.85886  
O  3.39032   -6.10825  -2.15458   -0.0986769 -0.444681   0.630368 
O  1.37602   -6.83608  -2.27238   -0.690994  -0.048299   0.365766 
C  2.38425   -3.92592  -0.765305  -0.010903  -0.316593  -0.38538  
C  1.81268   -2.73891  -0.343915   0.95478    0.521014   0.0301895
C -1.13378    1.32363   0.952343  -0.474518  -0.726015   0.0799834
C -1.71796    2.46412   1.46575    0.15621   -1.16487    0.121796 
H -3.57494    5.44525   2.98721   -0.543702   1.02345   -0.0327822
H -2.88537    3.9821    3.29972    0.213851  -0.555263   1.71205  
H -4.70142    4.13816   3.60751    1.06925    0.0732617 -1.78791  
H -3.75388    5.75923   0.163141  -0.092749  -0.770111   1.03238  
H -4.39939    4.1386   -0.194374  -0.118806   0.200222  -1.45126  
H -5.27969    5.03382   0.920497   0.0154478  0.704706   0.291445 
H -4.71425    2.18145  -0.0584068 -0.565941  -0.0515652  0.124041 
H -3.74717    0.1343   -0.759615  -0.0147012 -0.214702   0.322098 
H -1.87755   -1.45836  -0.794008  -0.292532  -0.794374  -0.0349681
H  0.867338  -0.306445 -0.239988   0.499109   0.814375   0.805163 
H -0.684077  -2.46139  -2.67801    0.379824   0.234023   0.107629 
H  0.366076  -4.60709  -3.34957   -0.500987  -0.014327  -0.312512 
H  3.25969   -4.4034   -0.328973  -0.245685   0.37367    0.21531  
H  2.2757    -2.12158   0.461116  -0.45727   -0.824092  -0.559057 
H -0.0934723  1.14441   1.17034    0.0476956 -0.0379156 -0.0089427
H -1.06797    2.97281   2.13678   -0.077977   0.978752   0.253666 
36
Energy=-232.017594735 Properties=species:S:1:pos:R:3:forces:R:3
C  1.68302  -4.51165   2.30762  -0.477375  -0.976079  0.945503  
N  0.87745  -4.21628   1.16145  -0.0340114 -1.52171   0.850369  
C  0.696362 -5.32721   0.198655 -0.220645   1.43192  -0.138771  
C  0.477527 -2.9462    0.870831 -0.312468   0.264668 -0.892351  
C  0.728274 -2.38779  -0.408866 -0.671536  -0.573096  1.31453   
C  0.280288 -1.13646  -0.675369 -0.63355    1.30998  -1.24917   
C -0.518387 -0.354908  0.175052 -0.683207  -2.17924   0.85455   
C -1.12242   0.890254 -0.217384 -0.720878   0.443297 -0.52938   
C -2.42005   1.24476  -0.412499  2.29551   -1.79148   1.31857   
C -2.8379    2.55361  -0.660799 -0.0127776  1.8761   -1.04362   
C -2.25779   3.67488  -0.033047 -0.26711   -0.948951  0.37396   
C -2.75192   4.89902  -0.317988 -1.13385    1.82733  -1.18666   
C -3.7099    5.1104   -1.34265  -0.297058  -2.15173   1.33588   
N -4.40428   6.33192  -1.50761   1.80084    1.54169  -1.22785   
O -4.18027   6.84887  -2.60007  -0.74503   -0.12978   0.0115627 
O -4.96934   6.89356  -0.605978 -0.332863  -0.465967  0.449939  
C -4.18617   4.00074  -2.05976   0.0519425  0.542597  0.117708  
C -3.76289   2.73517  -1.69588  -0.127748  -0.201576 -0.770779  
C -0.850987 -0.999281  1.39065   0.378628   0.794246 -0.658662  
C -0.322191 -2.22271   1.75002   0.259291   1.10673  -0.0962648 
H  2.67974  -4.14535   2.20664   0.768934   1.11255   0.205296  
H  1.83792  -5.55892   2.12213   0.0422786 -0.907763  0.997239  
H  1.29333  -4.33115   3.39222   0.276155  -0.09036  -1.98204   
H  0.536531 -6.37364   0.561127  0.474042   1.26601   0.16008   
H -0.187147 -4.99624  -0.304916 -1.02585   -0.324927 -0.523437  
H  1.45331  -5.23324  -0.573286  0.625889  -0.716404  0.00281805
H  1.15635  -2.97417  -1.18765   0.448997  -0.186107 -0.193523  
H  0.401755 -0.78683  -1.70137   0.216596   0.222554  0.211384  
H -0.365682  1.57436  -0.530557  0.289819   0.846185 -0.0682386 
H -3.20602   0.549912 -0.304278 -0.558703  -0.947451  0.172245  
H -1.56796   3.57638   0.800807  0.0155328 -0.213406 -0.388667  
H -2.40586   5.81175   0.123395  0.270511   0.10488   0.536357  
H -4.88243   4.23486  -2.86299   0.0947055 -0.484684  0.140769  
H -4.06094   1.83071  -2.27613   0.0109994  0.925567  0.589987  
H -1.49348  -0.497503  2.09585  -0.104676   0.121532 -0.0036776 
H -0.530836 -2.45996   2.76576   0.0386637 -0.927131  0.364356  
36
Energy=-232.134073477 Properties=species:S:1:pos:R:3:forces:R:3
C -7.01501   -0.884873   0.628742  -0.392578  -0.813567   0.752698 
N -6.03342   -0.420083  -0.305113  -2.78195    1.94379   -1.23949  
C -6.65189   -0.0260376 -1.5924     1.55765   -0.319871   0.0659835
C -4.68072   -0.47914   -0.149441   0.0774164  0.101592  -0.381034 
C -3.86543   -1.06116   -1.15387   -0.77563    0.950323   0.961361 
C -2.5207    -1.06592   -0.982966   1.72373    0.0180874 -0.727043 
C -1.82726   -0.444181   0.0679898 -1.92713    1.41829    0.0466552
C -0.394886  -0.320978   0.113379   0.635757   0.297248  -0.452026 
C  0.427524   0.750418  -0.0394017 -2.35289   -1.25489    0.682223 
C  1.80887    0.695155   0.150257   1.55652   -0.635371  -0.388377 
C  2.41869   -0.306278   0.93326   -0.610086   0.461863   0.332397 
C  3.75739   -0.261916   1.10584    2.05599    0.340047  -0.390451 
C  4.58365    0.647437   0.396796  -1.8288     0.545891   0.97627  
N  5.93856    0.850346   0.7525     0.654781  -1.14955   -2.20596  
O  6.62332    1.25406   -0.18505    0.218852   0.558543   0.471044 
O  6.39682    0.443373   1.78789   -0.255722   0.0935     0.830904 
C  3.98131    1.55672   -0.48796    0.255238  -0.149042   0.168225 
C  2.60171    1.58561   -0.583543   0.234804   0.294233  -0.829931 
C -2.67062    0.233026   0.981029   0.75114   -0.653926  -0.333369 
C -4.04748    0.16556    0.908546   0.990701  -0.598585   0.349351 
H -6.59609   -0.811425   1.60697   -0.0158255  0.621606   1.09687  
H -6.94047   -1.9439     0.461163  -1.18799   -1.19571    0.0126656
H -8.12915   -0.539373   0.638511   2.30092   -0.135091  -0.536748 
H -7.58541    0.590445  -1.61328    0.836772  -0.918192   0.667496 
H -5.85063    0.544236  -2.0125     0.260048   0.986059  -0.778291 
H -6.6792    -0.898849  -2.23672   -0.895573  -0.298696  -0.196499 
H -4.28306   -1.38558   -2.07795   -0.261483  -0.388897  -0.240015 
H -1.92693   -1.42713   -1.82359    0.0419979 -0.240529   0.284298 
H  0.0479986 -1.2917     0.130022   0.623805  -0.544037   0.187368 
H  0.0502547  1.71195   -0.252478  -0.687513   0.821175  -0.176036 
H  1.83979   -0.989466   1.54889   -0.0304341  0.122006  -0.386979 
H  4.31621   -0.953458   1.70345   -0.127385  -0.323374   0.470638 
H  4.67286    2.19414   -1.03588   -0.474931   0.0630405  0.0268318
H  2.08121    2.24268   -1.319      0.633349  -0.391612   0.802345 
H -2.23191    0.775614   1.80263    0.139314   0.0616795  0.0331243
H -4.5089     0.572334   1.7764    -0.942859   0.311974   0.0435022
36
Energy=-231.541664505 Properties=species:S:1:pos:R:3:forces:R:3
C  0.00244994 -2.75737    4.95774   0.591253  -1.19391   -1.19412   
N -0.703111   -1.57077    4.56408  -0.58844    0.111531   4.17725   
C -1.44763    -1.01314    5.71738  -0.445735   0.598188  -1.54958   
C -0.891631   -1.10469    3.2973   -0.549694   0.219637  -0.131687  
C -2.19979    -0.849578   2.81155   1.56038    0.117028   0.605586  
C -2.34653    -0.348217   1.56069  -0.900037   1.46603   -1.47822   
C -1.30191     0.0519256  0.711827  1.51046   -0.874035   2.18214   
C -1.40361     0.678713  -0.575079  0.311778  -0.48211   -2.10133   
C -1.07693     0.127098  -1.77366  -0.934393  -0.303849   3.65054   
C -1.36072     0.686913  -3.02421  -0.186959   2.10086   -1.9242    
C -2.63415     0.721452  -3.62838   0.646696  -0.986669   0.713938  
C -2.75183     1.28635   -4.84941   0.491462   1.37661   -1.9295    
C -1.68502     1.98967   -5.46555   0.39419   -2.08811    1.18869   
N -1.72335     2.37533   -6.82671  -0.799972   2.50909    0.399106  
O -1.24596     3.49267   -7.01252   0.448045  -0.455769  -0.445861  
O -2.35647     1.77327   -7.65396   0.0361729 -0.77198    0.00178691
C -0.453279    2.06835   -4.79546  -0.33178    0.143342  -0.510067  
C -0.298597    1.39785   -3.59556   0.411762   0.680644   0.150621  
C -0.0163553  -0.101949   1.28383  -0.851508  -0.402255  -0.723196  
C  0.183303   -0.713986   2.50494  -0.255861  -0.174075  -0.913188  
H  1.04132    -2.51537    4.96013   1.22475    0.0702601  0.914114  
H -0.0745864  -3.28724    4.02582  -0.0142655 -1.61153   -0.262681  
H -0.253091   -3.45356    5.85819  -0.211753   1.85235   -1.54464   
H -0.939792   -0.84399    6.69995  -0.0535697 -0.689859  -1.197     
H -1.73217    -0.0673987  5.3071   -0.266374   1.26673    0.356494  
H -2.39857    -1.53095    5.79003  -0.0811795 -0.532201   0.790169  
H -3.04751    -0.937647   3.44968  -0.34117   -0.369647   0.205637  
H -3.35906    -0.0691099  1.26649   0.0936199 -0.325777  -0.241089  
H -1.61577     1.72417   -0.5481   -0.694494   0.531135  -0.161018  
H -0.675633   -0.845648  -1.8444    0.258091  -1.18622    0.350487  
H -3.47285     0.150498  -3.2392    0.259378   0.282052   0.252384  
H -3.66375     1.33914   -5.40911  -0.488268  -0.338033   0.00672624
H  0.308479    2.66113   -5.29855   0.0879243 -0.276652   0.366773  
H  0.636992    1.48442   -2.99493  -0.7521    -0.174454  -0.797109  
H  0.850846    0.213311   0.726635  0.0291933  0.0748667 -0.121193  
H  1.21328    -0.910017   2.68456   0.392397  -0.163225   0.913233  
36
Energy=-233.22600966 Properties=species:S:1:pos:R:3:forces:R:3
C  1.60607    0.796335   5.75476   1.55768     0.0499934 -0.150613 
N  0.686208   1.18276    4.73123  -0.134954    0.368591   2.03721  
C -0.63872    1.22539    5.30163  -1.62987    -1.16426   -0.590752 
C  0.859403   0.778213   3.44646  -1.18204    -0.809895  -1.88476  
C  1.74918    1.40477    2.56836   0.67108     0.698978   0.431053 
C  1.89412    1.0588     1.24075  -0.699915   -0.297048  -0.108219 
C  1.0143     0.111074   0.674492  0.710777   -0.0718339 -0.460074 
C  1.13113   -0.372768  -0.692089  0.311773    0.383096  -0.343561 
C  1.8067     0.152664  -1.75297   0.160259    1.35459    2.43581  
C  1.80029   -0.372958  -3.04756  -0.320765   -1.30762   -0.939648 
C  1.20525   -1.59853   -3.42539   0.106437    0.597357  -0.625071 
C  1.19523   -2.02095   -4.73811  -0.156241   -0.312111   0.613069 
C  1.80804   -1.23643   -5.69943   0.496561    0.316089  -0.271287 
N  1.84394   -1.59088   -7.0615   -0.232859   -1.17132   -0.4859   
O  1.49862   -2.73287   -7.34274  -0.00540857  0.272677  -0.0847993
O  2.23039   -0.78026   -7.87815   0.00134801  0.127125  -0.064027 
C  2.47923   -0.0681134 -5.36039  -0.815986   -0.233622   0.890424 
C  2.42592    0.337302  -4.05058   0.932604    1.39461   -0.628826 
C  0.0726545 -0.471056   1.53566   0.240806   -0.878424  -0.695153 
C -0.0138998 -0.186114   2.85359   0.976984    0.731715   0.962901 
H  1.52674   -0.267054   6.05293  -0.302882    0.288693   0.0731481
H  1.47402    1.46505    6.60553   0.0588211  -0.218721   0.0778172
H  2.63937    0.907062   5.39073  -0.156641    0.110186   0.0579984
H -1.3238     0.696942   4.59976   0.0796497   0.370566   0.579671 
H -0.814043   0.765744   6.31179   0.703655    0.233658  -0.903765 
H -0.998405   2.23739    5.34737   0.00923384  0.667166   0.123643 
H  2.36258    2.24489    2.92904  -0.190752   -0.624052   0.0896014
H  2.66821    1.54018    0.655059 -0.235606   -0.0979909 -0.0063257
H  0.617518  -1.28556   -0.943184 -0.386611   -0.115157   0.426544 
H  2.38605    1.10087   -1.61997  -0.569289   -0.838892  -0.0968283
H  0.660444  -2.17834   -2.73283  -0.247867   -0.491572   0.684281 
H  0.712946  -2.9694    -4.95964   0.136603    0.321487  -0.299357 
H  2.92563    0.526038  -6.11047   0.404247    0.357522  -0.550281 
H  2.88451    1.3027    -3.81637  -0.0672628  -0.350798   0.0843159
H -0.526439  -1.32428    1.24817  -0.0824194   0.166805  -0.667109 
H -0.667676  -0.809088   3.43741  -0.141139    0.172428   0.28887  
36
Energy=-232.75417798 Properties=species:S:1:pos:R:3:forces:R:3
C  2.77211   5.546     0.117041   -1.23144      0.180847   -0.414268 
N  3.34097   4.36421   0.685536    1.24894      1.24079     0.696089 
C  4.77955   4.47073   0.760729    0.895664     0.760058   -0.835113 
C  2.7938    3.14077   0.466232    0.424511    -2.36453    -0.315913 
C  1.6749    2.67523   1.16385    -0.473224     0.715911    0.701335 
C  1.1412    1.41236   1.01033     0.692807    -0.0673606  -0.296162 
C  1.81981   0.469089  0.208668   -2.28631      0.20339    -0.347531 
C  1.09352  -0.756557 -0.180704    0.491989    -0.850657    0.295533 
C -0.159033 -1.26497  -0.00582764  0.475767     3.70332     0.67058  
C -0.629635 -2.55025  -0.310126    0.382456    -1.86994    -1.34638  
C -0.32859  -3.26701  -1.49101     0.000334884 -0.228118    0.887159 
C -0.685033 -4.59062  -1.64195     0.260223     0.334065   -0.31537  
C -1.37812  -5.21869  -0.621998   -0.306824     0.0658265  -0.140648 
N -1.77966  -6.5648   -0.720587   -0.597717    -0.876411    0.408277 
O -2.80138  -6.86715  -0.11465     0.288429    -0.0581445  -0.252032 
O -1.10104  -7.35741  -1.34076     0.0746419    0.160721   -0.235619 
C -1.76992  -4.52908   0.518764    0.761797     0.439862   -0.67922  
C -1.35581  -3.22722   0.647116   -0.879964     0.152983    1.42893  
C  2.98263   0.910395 -0.439621   -0.516093    -1.16834    -0.666526 
C  3.45835   2.17173  -0.348266   -0.60162      1.36876     0.647602 
H  3.46655   6.09733  -0.546126   -0.157723    -0.141465    0.496677 
H  2.39062   6.1794    0.918101    0.0836406    0.39863    -0.130853 
H  1.92661   5.27066  -0.532413   -0.0187398    0.0540384   0.259561 
H  5.06654   5.13397  -0.0871904   0.428432    -0.232106    0.448388 
H  5.26119   4.91039   1.67569    -1.07916     -0.312213   -0.424587 
H  5.26475   3.53105   0.567893    0.139495    -0.497635    0.237876 
H  1.18971   3.32911   1.90492     0.235102    -0.0571756  -0.61274  
H  0.222001  1.16521   1.52798     0.231591    -0.119538   -0.0886078
H  1.77689  -1.47997  -0.592678    0.319918    -0.298296   -0.359876 
H -0.964176 -0.609767  0.412365    0.801792    -0.399573   -0.0344685
H  0.267873 -2.84328  -2.25083     0.351192     0.662957   -0.607266 
H -0.414761 -5.08336  -2.57222    -0.162916    -0.18975     0.367945 
H -2.28288  -5.03024   1.29376    -0.444049    -0.35825     0.514136 
H -1.59783  -2.72559   1.58889     0.0817167   -0.00247426 -0.348567 
H  3.4763    0.327618 -1.20527    -0.145759    -0.62753     0.224622 
H  4.26369   2.43022  -1.01232     0.231103     0.277349    0.167043 
36
Energy=-230.226514691 Properties=species:S:1:pos:R:3:forces:R:3
C -0.575801 -1.5939     5.38439  -1.13437     -0.107418  -0.166955 
N  0.664666 -1.32446    4.72672   0.967385    -0.543159   2.23334  
C  1.49437  -0.468063   5.5412   -0.43329      1.44989    0.493527 
C  0.738283 -1.22313    3.37446   1.03842      1.14409   -1.88339  
C  0.772664 -2.33863    2.53195  -0.0678556   -0.599668   0.504586 
C  0.916545 -2.26573    1.16183   0.217397     1.07872   -1.6152   
C  1.17859  -1.01545    0.56095  -0.117556     4.41363   -0.931057 
C  1.10696  -0.0086089 -0.779699  1.0107      -4.93357   -1.28788  
C  1.86703   0.864977  -1.49879   0.644835    -0.622683   4.29322  
C  1.94769   1.00787   -2.89113  -0.964613    -0.492821  -2.19536  
C  1.9962   -0.0609443 -3.81532  -0.465118     0.820711   0.329815 
C  1.90193   0.155603  -5.174     0.170735    -0.194467   0.0855019
C  1.7856    1.45368   -5.63941   0.226585    -0.0362393  0.562288 
N  1.68323   1.74532   -7.0131    0.467828     0.442317  -1.85899  
O  2.72599   2.02362   -7.59421  -0.560131    -0.205502   0.393431 
O  0.591096  1.75084   -7.5428    0.116271    -0.143972   0.275133 
C  1.82051   2.53931   -4.77304  -0.166781    -1.05737    0.0642403
C  1.87041   2.27614   -3.42729   0.132142     1.52538    0.361153 
C  1.21414   0.0995383  1.41108  -0.260226     0.197575   0.81249  
C  0.99479   0.0334986  2.74267  -0.665642    -1.0265     1.5492   
H -0.655825 -1.13267    6.38782   0.370982    -0.503275  -0.473867 
H -0.74072  -2.67088    5.42086  -0.186637    -0.0551376  0.300228 
H -1.39568  -1.14248    4.80431  -0.12215     -0.156992   0.0142384
H  0.872423  0.428207   5.76726   0.441903     0.0191651  0.294818 
H  1.86805  -0.844614   6.53166  -0.627826    -0.373703  -1.0522   
H  2.34685  -0.0978248  5.00101   0.445274    -0.123555  -0.347959 
H  0.709275 -3.34743    2.96836  -0.206811     0.611524  -0.138807 
H  0.847016 -3.17599    0.578248  0.0980106    0.138782  -0.0528478
H  0.496484 -0.635594  -1.4076   -0.639469     0.0826474 -0.830589 
H  2.55      1.57001   -0.9613   -0.471759    -0.617125  -0.195841 
H  2.00201  -1.06459   -3.49083   0.182028    -0.772153   0.53673  
H  1.93776  -0.712257  -5.82727  -0.106879     0.388236  -0.0671731
H  1.71268   3.52134   -5.14574  -0.000383158  0.747041  -0.261969 
H  1.80922   3.13788   -2.75587   0.0873854   -0.328731  -0.102961 
H  1.23419   1.11386    1.0365    0.444864    -0.123361  -0.164219 
H  0.893097  0.971038   3.25943   0.134753    -0.0422949  0.523319 
36
Energy=-230.625972916 Properties=species:S:1:pos:R:3:forces:R:3
C  5.63256   -1.44905    3.24069    0.465968    0.458815   0.202008 
N  5.11019   -2.15149    2.10994    0.584329   -1.43087    0.208376 
C  6.14946   -2.68584    1.25951    1.04366    -0.863913   0.40476  
C  3.97272   -1.72936    1.4998    -1.38504     0.328804  -1.97814  
C  2.69759   -1.98678    2.01274    0.00132666 -0.766764   0.675794 
C  1.52526   -1.63014    1.37894   -0.1699      0.379022  -0.94671  
C  1.58177   -1.0915     0.0752559  0.26266     4.53591    1.23937  
C  0.553872   0.0696694 -0.426971  -1.17447    -2.17621   -0.698117 
C -0.0334948  1.29967   -0.433613   3.04056    -0.331282   4.27553  
C -1.31742    1.74374   -0.87699   -1.22087    -0.604053  -1.5571   
C -2.47636    2.31018   -0.298339   1.28568    -0.114922  -0.396916 
C -3.57004    2.65508   -1.06431    0.0499944  -0.193697   0.287782 
C -3.53766    2.41287   -2.42645    0.0073322  -0.660813   0.174801 
N -4.62501    2.71464   -3.26883   -0.783951    1.00439   -0.96953  
O -4.35053    3.35218   -4.27912   -0.123086   -0.419091   0.263337 
O -5.75131    2.37832   -2.96602    0.218294   -0.0460734  0.221918 
C -2.45472    1.77966   -3.02368   -0.0424634   0.754417   0.745923 
C -1.37062    1.49453   -2.23235    0.032053   -0.423981  -1.80917  
C  2.85775   -0.894993  -0.472871  -0.624407    0.638941  -0.445167 
C  4.00575   -1.17325    0.18309    0.607135   -0.797255   1.45719  
H  6.24262   -2.07231    3.92287   -0.606173   -0.0412019 -0.282829 
H  4.81857   -0.9514     3.76812    0.103176   -0.208484   0.0946267
H  6.32593   -0.675548   2.87544    0.0289527   0.281533   0.14169  
H  6.8351    -3.22458    1.95296   -0.287633    0.0866932 -0.431364 
H  5.92102   -3.40544    0.427384  -0.612971    0.812228   1.00579  
H  6.73488   -1.88911    0.837504   0.510385    0.543818  -0.484971 
H  2.59796   -2.52895    2.96578    0.248012    0.481945  -0.359677 
H  0.583203  -1.79261    1.88894    0.0458536   0.133717  -0.176423 
H  0.0447029 -0.632381  -1.06565   -1.31091    -0.0340567 -0.709082 
H  0.404666   2.1208     0.187824   0.191617   -0.729563  -0.0531626
H -2.50188    2.58201    0.720529   0.134516   -0.015067   0.987075 
H -4.42437    3.09412   -0.555785   0.111017   -0.0458424 -0.397357 
H -2.44113    1.61939   -4.06726   -0.0679264  -0.182734  -0.785439 
H -0.492987   1.07602   -2.7341    -0.33097     0.0428311  0.254214 
H  3.01746   -0.334288  -1.38373   -0.558643   -0.0844263 -0.253708 
H  4.91622   -0.834339  -0.277932   0.326888   -0.312768   0.0946742
36
Energy=-232.428030473 Properties=species:S:1:pos:R:3:forces:R:3
C  6.52408  -2.52819    -0.258886   0.909948   0.084624    -0.557047  
N  5.81371  -1.62991     0.597262   0.35634    0.26611      0.408228  
C  6.08747  -1.88539     1.99286    0.796743   0.618033     0.989322  
C  4.54958  -1.25449     0.272711  -2.42378    0.62378      0.642912  
C  4.27331  -0.259793   -0.67047    0.794927   0.0955669   -0.440831  
C  3.0031    0.18858    -0.968446  -1.34856    0.0451021    0.710692  
C  1.91133  -0.270057   -0.199931  -0.600617  -0.327802     1.0447    
C  0.441663  0.00551977 -0.150994  -0.278408   2.34598     -2.08257   
C -0.16772   1.22477    -0.145361   3.74172   -0.233701     0.00779665
C -1.4922    1.59378    -0.447299  -2.36796   -0.637495    -0.720501  
C -2.14362   1.42446    -1.69061   -0.0174029 -0.173687     0.965032  
C -3.50407   1.60741    -1.82285    0.272654   0.0152023   -0.36393   
C -4.23931   1.99307    -0.715669   0.0684192  0.55059      0.49551   
N -5.63007   2.20791    -0.758641  -1.00822   -0.211719    -1.0868    
O -6.22494   1.74529    -1.72539    0.045219   0.147662     0.311303  
O -6.1667    2.8431      0.125622   0.0719677 -0.0647181    0.0771005 
C -3.62791   2.25424     0.504326   0.623439  -0.519889    -0.764405  
C -2.2801    2.01651     0.602676  -0.0832665  0.61245      1.54473   
C  2.19239  -1.21759     0.795239  -0.430485  -0.503945    -0.424746  
C  3.42741  -1.71223     1.03118    1.55712   -0.143169    -0.841388  
H  6.3411   -2.39597    -1.34288   -0.388815   0.0314794    0.724223  
H  6.3054   -3.54548     0.0662612  0.0334083 -0.435463    -0.409275  
H  7.60457  -2.35534    -0.135816  -0.109908  -0.0886959    0.080279  
H  6.93703  -1.21575     2.25942   -0.345136  -0.223528     0.0737293 
H  5.30959  -1.7321      2.789      0.354985   0.0924203   -1.31145   
H  6.46353  -2.88609     2.10594    0.0761294 -0.701747     0.252271  
H  5.10573   0.227996   -1.20084   -0.334754  -0.557933     0.152988  
H  2.87445   0.901897   -1.7738    -0.135247  -0.000445517  0.199234  
H -0.236047 -0.79149    -0.406983   0.190303  -0.542793     0.190998  
H  0.431563  2.13706     0.101655  -0.0976357 -0.824736    -0.115818  
H -1.62755   1.05297    -2.53222    0.713007  -0.172611    -0.625668  
H -3.94119   1.45231    -2.80575   -0.210991   0.0510427    0.393923  
H -4.20818   2.53054     1.34209   -0.437813   0.275297     0.578444  
H -1.83007   2.14327     1.59189    0.0231666 -0.0312465   -0.363161  
H  1.41468  -1.7572      1.31828   -0.430835   0.540388     0.0486226 
H  3.4897   -2.5441      1.70977    0.420338  -0.00040543   0.215554  
36
Energy=-232.315412849 Properties=species:S:1:pos:R:3:forces:R:3
C  3.29144     4.21868  -3.34562    0.569553   -0.037588   -0.424668 
N  2.51856     4.22558  -2.1425    -0.711376    1.63868    -0.393701 
C  2.79944     5.37096  -1.3074     0.900869    1.33361    -0.515658 
C  2.19525     3.06143  -1.52242   -0.425864   -1.12919     2.02583  
C  1.1588      2.23173  -1.9614    -0.516803    0.220996   -0.905547 
C  0.76487     1.08055  -1.31114    0.366909    0.372924    0.526751 
C  1.33358     0.76687  -0.0577009 -0.185474   -1.52405    -1.37819  
C  1.0993     -0.568861  0.507191  -0.856045   -0.549328    1.07716  
C  0.398602   -1.67208   0.120048  -0.399866    1.29533    -3.80712  
C -0.039801   -2.8979    0.711217   1.0867     -0.596978    1.66218  
C -0.0268298  -4.2457    0.284486   0.178793    1.01886     0.341314 
C -0.252572   -5.28307   1.16465   -0.0268571   0.0437719  -0.309048 
C -0.525454   -4.99072   2.4895    -0.646603    0.539981    0.0158367
N -0.78438    -5.98413   3.45313    0.446446   -1.70935     0.486434 
O  0.117085   -6.7913    3.64887   -0.357686    0.240164   -0.0831069
O -1.85774    -6.01801   4.0189     0.139389    0.359714   -0.0788133
C -0.633166   -3.67879   2.93409    0.25379    -0.355607   -0.872323 
C -0.357129   -2.67932   2.0354    -0.37791     0.609443    1.76481  
C  2.32615     1.63446   0.421135   0.170759   -1.26983     0.582964 
C  2.76414     2.71827  -0.256448  -0.299164    0.522933   -1.51699  
H  3.13319     5.10198  -3.99426   -0.410443   -0.500805    0.274251 
H  3.11908     3.28651  -3.88393   -0.0900018   0.189626   -0.119717 
H  4.35687     4.26226  -3.07098    0.201102   -0.197113   -0.178008 
H  3.47588     6.00791  -1.92218   -0.45374    -0.0193285   0.53219  
H  1.97197     6.0452   -0.956518   0.16675    -1.09612    -0.610681 
H  3.37267     5.09557  -0.440699   0.182999    0.00226322  0.546281 
H  0.591196    2.50757  -2.86356    0.589123   -0.0865012   0.264815 
H  0.00930658  0.452684 -1.76818    0.0955268   0.0791599   0.246817 
H  1.47686    -0.653593  1.51234    0.424767    0.0106607   0.401097 
H -0.0427914  -1.70956  -0.907666   0.639544    0.668965    0.208453 
H  0.257501   -4.50568  -0.697453   0.141272    0.00304621 -0.970978 
H -0.219558   -6.29554   0.770892   0.00985559  0.158805    0.383292 
H -0.824744   -3.47599   3.95246   -0.263362    0.140126    0.748729 
H -0.360996   -1.656     2.42263   -0.0621849  -0.336659   -0.240505 
H  2.94179     1.39491   1.27739   -0.449437   -0.363834    0.364591 
H  3.63336     3.21263   0.139069  -0.0313269   0.323215   -0.0487462
36
Energy=-232.334813321 Properties=species:S:1:pos:R:3:forces:R:3
C  5.62651  -3.59109   -1.40427    0.674851    0.584174   -1.17713  
N  5.14112  -2.95419   -0.220048   1.21898    -0.647608    0.668919 
C  5.34322  -3.7732     0.952937   0.560338   -1.33996     0.146748 
C  4.02465  -2.18274   -0.271565  -2.12791     0.888998    1.22321  
C  4.03938  -0.857643  -0.71794    0.867459    0.183688   -0.436001 
C  2.9348   -0.0311114 -0.715711  -0.797713   -0.169124    0.654015 
C  1.73952  -0.478145  -0.112058  -0.15176     0.139224   -0.267386 
C  0.471509  0.238362   0.0056955 -0.365333    1.96394    -0.594906 
C  0.274053  1.58525    0.0754379  3.61991     0.264356    1.70474  
C -0.885068  2.37386    0.355439  -1.6759     -0.330327   -0.21332  
C -1.29176   3.31572    1.32824    0.571848   -0.420716   -0.939581 
C -2.52467   3.9304     1.26584    0.453785    0.00593772  0.200814 
C -3.39092   3.59271    0.240798  -0.156589   -0.269679    0.187234 
N -4.66804   4.1755     0.129633  -1.00039     0.0610615  -0.556876 
O -5.50133   3.52743   -0.493363   0.0647219   0.322195    0.268467 
O -4.87789   5.27582    0.597187   0.14754    -0.0199361   0.232544 
C -3.06711   2.61015   -0.686636   0.669968    0.519611    0.482614 
C -1.81355   2.0569    -0.613776  -1.32599    -0.571853   -1.38445  
C  1.73985  -1.7838     0.400235  -0.970404    0.0488415  -0.498354 
C  2.80051  -2.61748    0.325563   1.39845     0.0209314  -0.92033  
H  4.92703  -3.57538   -2.26245   -0.00505854 -0.111886    0.585984 
H  5.91774  -4.60769   -1.13943   -0.0702817  -0.0315371  -0.653491 
H  6.52238  -3.06255   -1.76559    0.0974618  -0.150497   -0.0138566
H  5.70428  -4.75047    0.558239  -0.0660043   0.316815    0.827584 
H  6.0816   -3.46494    1.74173   -0.492497    0.428497   -1.01378  
H  4.41685  -3.98969    1.45352   -0.332545    0.0698861   0.448383 
H  4.9842   -0.417465  -1.07249   -0.451851   -0.49129    -0.0506219
H  3.01641   0.954158  -1.15906   -0.142299   -0.0874807   0.180552 
H -0.453025 -0.309335  -0.0671688  0.0429922  -0.611818    0.380563 
H  1.15858   2.2668     0.149847  -0.100852   -0.856026   -0.0719075
H -0.626223  3.65456    2.07315    0.697718   -0.0180224   0.722394 
H -2.76945   4.65095    2.0418    -0.193249   -0.101411   -0.373933 
H -3.7341    2.3789    -1.47184   -0.568553   -0.201849   -0.511367 
H -1.5427    1.34896   -1.40282   -0.0754512   0.201308    0.345993 
H  0.834944 -2.28011    0.723344  -0.311699    0.566056    0.273492 
H  2.62841  -3.63989    0.610927   0.296306   -0.154497    0.143044 
36
Energy=-230.636076794 Properties=species:S:1:pos:R:3:forces:R:3
C  1.02269  -3.77233    -4.25249    1.04677   -0.765229  -0.366689  
N  0.156289 -3.71474    -3.11657   -0.248075  -0.772209  -1.22907   
C -1.20633  -3.93907    -3.536     -1.27661    0.922928   0.838294  
C  0.414728 -2.82986    -2.11933   -1.00176    1.64894    1.73078   
C  1.36888  -3.0666     -1.1249     0.192262  -1.05347    0.00485723
C  1.60263  -2.21747    -0.0630249 -0.504724   0.946972   0.386834  
C  0.7559   -1.10449     0.130018   2.40091    3.30955   -2.68677   
C  1.26903   0.381543    0.643128  -0.416832  -1.24339    2.3353    
C  1.8404    1.6173      0.576818  -1.06173   -2.77882   -4.2759    
C  2.06845   2.64917     1.52059   -0.81731    0.819118   2.45834   
C  1.21916   3.71936     1.88423    0.591368  -0.84192    0.0448408 
C  1.45819   4.47934     3.00988   -0.0283606  0.280983  -0.432226  
C  2.5724    4.20138     3.78216    0.316158  -0.225745  -0.209921  
N  2.88317   4.92727     4.94781    0.0161894  1.42095    0.741655  
O  2.76903   6.14618     4.8869    -0.120131  -0.505574   0.0545566 
O  3.27322   4.33242     5.93136    0.0215966 -0.131586  -0.182439  
C  3.48021   3.21571     3.41505   -1.03975    0.150436  -0.241026  
C  3.18006   2.45483     2.31335    1.34612   -0.754545   0.195556  
C -0.248413 -0.900529   -0.827548   0.134499   0.798324   0.326095  
C -0.423788 -1.69109    -1.90915    0.540985  -1.46035   -0.638141  
H  2.052    -3.40139    -4.08246   -0.710866   0.13367    0.155029  
H  0.533942 -3.24531    -5.07213    0.37496    0.218297  -0.332971  
H  1.15168  -4.82413    -4.55172   -0.121465   0.0813257 -0.103467  
H -1.87572  -3.55234    -2.73376    0.296656  -0.247392  -0.458273  
H -1.57535  -3.48382    -4.49465    0.737044  -0.075249   0.570804  
H -1.40262  -4.99458    -3.59044    0.117779  -0.61816   -0.197431  
H  1.96316  -3.9929     -1.15594   -0.232756   0.543477  -0.278156  
H  2.41977  -2.43704     0.613763  -0.100546   0.184789  -0.0395867 
H  0.931873  0.137401    1.63649   -0.0639295  0.804427   1.31981   
H  2.22809   1.99111    -0.404195  -0.276905  -0.601709   0.215971  
H  0.320003  3.90471     1.36481   -0.675141   0.0356922 -0.68304   
H  0.76015   5.28133     3.2352     0.304342  -0.188335   0.254507  
H  4.31511   3.00664     4.02672    0.654541  -0.0975193  0.431869  
H  3.85939   1.62715     2.08839   -0.262115   0.25247   -0.0824087 
H -0.833623  0.00795031 -0.869537   0.0625902  0.164808   0.594517  
H -1.12204  -1.34363    -2.64948   -0.195768  -0.355958  -0.222093  
36
Energy=-232.40863621 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88504    0.822076  -0.603732    0.270295    0.401402   -0.728992 
N  6.11496   -0.0498043  0.22793     1.81052    -0.32612     0.323245 
C  6.82865   -1.28706    0.437622   -0.800238   -1.30001     0.70204  
C  4.76085   -0.0815771  0.129501   -1.89183    -1.3336      0.0116799
C  3.93639    0.889543   0.706147    0.447885    0.872782    0.494352 
C  2.55779    0.844434   0.680424    0.24375    -0.673871   -0.108412 
C  1.91425   -0.301633   0.165336   -0.81129     1.85239    -0.679052 
C  0.468298  -0.24225   -0.0885096  -0.902159   -0.565297    0.587397 
C -0.504196   0.698554   0.076081    2.16795     3.49033     1.20035  
C -1.93706    0.737547   0.128526   -0.513587   -1.61452    -1.04324  
C -2.93338    1.737      0.0432139   0.956022   -0.657394   -0.170223 
C -4.26566    1.41594   -0.110934    0.266394    0.225599    0.0739721
C -4.63315    0.0824409 -0.154229    0.223851    0.0664958   0.273158 
N -5.97641   -0.31131   -0.307145   -1.37757    -0.684527    0.308826 
O -6.46497   -0.951396   0.617025    0.263973    0.249117   -0.420297 
O -6.56647   -0.0489778 -1.33494     0.144621    0.264853    0.0589412
C -3.69839   -0.931938   0.0121287   0.11145     0.879978   -0.131978 
C -2.37945   -0.568631   0.117838   -0.846977   -1.97009     0.083228 
C  2.73916   -1.31099   -0.352257   -1.28894    -0.106884   -0.568794 
C  4.08704   -1.22781   -0.396058    1.15976     1.15619     0.338742 
H  7.87731    1.08724   -0.190126   -0.665272    0.00405822  0.221373 
H  6.29805    1.70859   -0.84447     0.214659    0.0940034   0.110299 
H  7.10743    0.294214  -1.54415    -0.00796145  0.167013   -0.230916 
H  6.32969   -1.82196    1.27795     0.177006    0.183839   -0.500394 
H  6.92629   -2.0369    -0.393431   -0.241584    0.844778    0.183086 
H  7.82208   -1.0684     0.785297    0.466013    0.263115    0.0203555
H  4.39236    1.73687    1.2412     -0.00890752 -0.354689   -0.543796 
H  1.99833    1.68294    1.07777    -0.010299   -0.279636   -0.0344317
H  0.0677021 -1.20404   -0.361506    0.208734   -0.477169   -0.332462 
H -0.216074   1.74286    0.356849    0.757263   -0.621214   -0.271619 
H -2.67926    2.75941   -0.00906708  0.447171    0.888547    0.133798 
H -4.9777     2.23429   -0.178258   -0.00668069 -0.398839   -0.0843944
H -3.99571   -1.94369   -0.0415197  -0.276717   -0.763401    0.0618965
H -1.64819   -1.3814     0.160472   -0.479375    0.355182    0.130619 
H  2.34903   -2.14355   -0.921651   -0.601616   -0.0730189   0.307041 
H  4.59708   -1.99115   -0.955997    0.393684   -0.0593916   0.224601 
36
Energy=-232.451880886 Properties=species:S:1:pos:R:3:forces:R:3
C  2.32344     0.614359   5.67985   0.244996  -0.268114    0.966353 
N  2.81606     1.20188    4.47269   1.96342    0.0687554   1.2446   
C  3.21811     2.57446    4.67066  -1.10428    1.10986     0.528355 
C  2.28081     0.832119   3.28061  -0.528452   0.756363   -2.24928  
C  2.63173    -0.353656   2.62782   0.508171  -0.642449    0.572661 
C  2.15601    -0.719708   1.38567  -0.251535   0.691909   -0.503091 
C  1.37251     0.19529    0.64958  -0.112092  -0.336668   -0.20052  
C  0.782599   -0.0388346 -0.662126  0.155713  -1.26283    -1.30798  
C  1.18727    -0.906401  -1.63245   3.22637   -1.77257     1.52981  
C  0.801095   -1.25222   -2.96854  -1.81785    0.659239   -0.28689  
C  0.916347   -2.40222   -3.78283  -0.196648   0.718579    0.833388 
C  0.208503   -2.5264    -4.95983   0.515744   0.00416197  0.061028 
C -0.610544   -1.4861    -5.36242   0.576576   0.337829   -0.114724 
N -1.34466    -1.52878   -6.56334  -1.33638   -0.420031   -0.787567 
O -2.54726    -1.31719   -6.45616   0.457705   0.136235   -0.118724 
O -0.794891   -1.79278   -7.61282   0.185744  -0.0428598   0.244901 
C -0.687545   -0.303159  -4.63776   0.179868  -0.890985    0.354931 
C -0.00179357 -0.24      -3.45093  -1.13461    1.53597    -0.754196 
C  1.07443     1.41628    1.27208  -0.972522  -0.290109   -0.553092 
C  1.47759     1.73853    2.52077   0.670337  -0.780681    1.38782  
H  2.67178    -0.417078   5.88183  -0.30734    0.306776   -0.501199 
H  1.23525     0.679613   5.67694  -0.241804  -0.332841    0.284856 
H  2.69862     1.20625    6.52919  -0.173408  -0.167851   -0.219162 
H  2.30217     3.11638    5.00021   0.401435   0.312768    0.113037 
H  4.00907     2.80902    5.43341  -0.607298  -0.971996   -0.618671 
H  3.51549     3.04497    3.75099   0.265569  -0.0780561  -0.502956 
H  3.34993    -1.03972    3.10286  -0.568929   0.341279    0.0447027
H  2.41376    -1.69585    0.992384 -0.0564388  0.227921   -0.102799 
H -0.130047    0.471034  -0.921271 -0.146928   0.491411    0.480259 
H  2.12233    -1.50236   -1.48103  -0.417542   0.463864    0.865554 
H  1.46671    -3.24419   -3.46529   0.65915   -0.60271     0.437788 
H  0.337848   -3.44091   -5.5327   -0.272825   0.3154     -0.0128428
H -1.33159     0.472401  -4.9518   -0.435716   0.605072   -0.322778 
H -0.142131    0.663695  -2.85028   0.187497  -0.324689   -0.397989 
H  0.346401    2.10864    0.871852  0.143785  -0.099108   -0.676042 
H  1.05636     2.63212    2.94552   0.340513   0.201154    0.280464 
36
Energy=-233.895842784 Properties=species:S:1:pos:R:3:forces:R:3
C -3.27775    3.13659   -1.56974  -0.261361  -0.147494   0.027614  
N -2.87661    2.73079   -0.235995 -1.06232    0.8774    -0.314941  
C -3.88322    2.83699    0.795223  0.313793  -0.0349322 -0.137298  
C -1.7771     1.96775   -0.027158  1.2697    -0.310195   0.435171  
C -1.3981     0.972003  -0.929035  0.407303  -0.389017  -0.20039   
C -0.227567   0.24862   -0.779952 -0.483571   0.523552   0.927205  
C  0.604122   0.459062   0.34323  -0.313854   0.20584   -0.75305   
C  1.84699   -0.219739   0.531173  0.0823404  0.135449   0.227616  
C  2.4395    -1.05633   -0.334747  0.359166  -0.609733  -0.29682   
C  3.71815   -1.71208   -0.114276 -0.200432  -0.369775  -0.364089  
C  4.53442   -1.40779    0.981116  0.509254  -0.18131   -0.462536  
C  5.77413   -1.99364    1.13072  -0.0880179 -0.297715  -0.200826  
C  6.18555   -2.98528    0.227265 -0.573235   0.570208   0.0516973 
N  7.45153   -3.59111    0.388449 -0.330015  -0.402332  -0.502116  
O  8.16463   -3.1868     1.2693    0.663025   0.280707   0.702679  
O  7.74042   -4.49533   -0.372202  0.154741  -0.170696  -0.125389  
C  5.36824   -3.34348   -0.852437  0.356026  -0.089329   0.379087  
C  4.1695    -2.71227   -1.01654  -0.737751   0.492728  -0.0521481 
C  0.231831   1.45938    1.2491   -0.404847  -0.0255948 -0.154116  
C -0.91809    2.18962    1.07891  -0.318247  -0.26059   -0.400302  
H -3.30919    4.2303    -1.67319  -0.122069  -0.0789929  0.370717  
H -4.27586    2.74482   -1.85827   0.444352   0.0560751  0.182096  
H -2.53551    2.80824   -2.28519   0.0549674 -0.191633  -0.135629  
H -3.48689    2.38529    1.6964   -0.0551457 -0.0110672  0.191006  
H -4.17023    3.86304    1.00044   0.0416202  0.283794  -0.0263099 
H -4.77636    2.29228    0.490119 -0.205949  -0.116675  -0.00964494
H -2.06916    0.736261  -1.74384   0.126637   0.0118773 -0.0689809 
H -0.0221856 -0.538816  -1.46597   0.168719  -0.28884   -0.322435  
H  2.32319    0.0396273  1.469     0.107531  -0.134133  -0.0489319 
H  1.93172   -1.31406   -1.26886   0.265187   0.0912531  0.332909  
H  4.23662   -0.645404   1.65919  -0.122634   0.314773   0.403083  
H  6.43293   -1.71504    1.94265  -0.0682479 -0.0715966 -0.0667612 
H  5.70711   -4.12364   -1.51774  -0.0176798  0.0640612 -0.0360988 
H  3.542     -2.97708   -1.86654   0.114576   0.104819   0.230481  
H  0.846126   1.69265    2.1006    0.209586  -0.101433   0.0901329 
H -1.13178    2.95222    1.79911  -0.283143   0.270549   0.127316  
36
Energy=-233.206178881 Properties=species:S:1:pos:R:3:forces:R:3
C  4.32926      4.52941  -1.91538   -0.0357209  0.243887   -0.00959266 
N  4.3301       3.73558  -0.701155   0.837252   1.31162    -6.32996e-05
C  4.97926      4.33195   0.444021   0.329586  -0.732203   -0.155534   
C  3.47295      2.70195  -0.523319  -0.720761  -1.44093     0.101438   
C  2.17001      2.7405   -1.02272   -0.23084   -0.280634    0.0884609  
C  1.31333      1.65714  -0.932726   0.511666  -0.696583    1.04465    
C  1.71959      0.478546 -0.266849   1.40687    0.80388    -0.397933   
C  1.06347     -0.801507 -0.163238  -2.00799   -0.211695   -0.136077   
C  0.000945439 -0.975921  0.637624  -0.965564   0.338287    0.612444   
C -0.930873    -2.0982    0.705987   1.06836   -1.11478    -0.815879   
C -2.10433     -2.17346   1.465      0.676531  -0.199877   -0.0585235  
C -2.82849     -3.34474   1.54355    0.131634  -0.419056   -0.387286   
C -2.44188     -4.45153   0.772567   0.407696   0.917964    0.260011   
N -3.18821     -5.64867   0.847234  -0.0396638 -0.26251    -0.6721     
O -3.71022     -5.92534   1.89549   -0.421695  -0.131772    0.743307   
O -3.26694     -6.32379  -0.161563   0.123636  -0.0819587  -0.061975   
C -1.29745     -4.38929  -0.0327076 -0.651102  -0.240787    0.0211705  
C -0.561392    -3.24032  -0.0537566  0.116261   0.46729     0.0355242  
C  3.02667      0.431952  0.232353   0.0952466  0.639761   -0.246716   
C  3.87794      1.50256   0.115423  -0.190425   0.708608   -0.208014   
H  5.06771      4.16816  -2.64481    0.185803  -0.0487555   0.296838   
H  4.53979      5.60394  -1.73093   -0.21457   -0.657184    0.0895808  
H  3.37232      4.42403  -2.40911   -0.19319    0.258317   -0.153      
H  6.03437      4.40705   0.21095    0.433036   0.216461    0.186034   
H  4.59453      5.31322   0.701623  -0.219142   0.277307   -0.110515   
H  4.85397      3.6832    1.31058    0.0156905  0.0163937  -0.0494556  
H  1.8137       3.66622  -1.45387   -0.11816   -0.164726   -0.0843422  
H  0.312346     1.76675  -1.27751   -0.500516  -0.147522   -0.276731   
H  1.36237     -1.56934  -0.866544   0.160603   0.0957153   0.0765571  
H -0.272174    -0.191529  1.34964    0.196742   0.0869234  -0.366316   
H -2.3931      -1.3448    2.0647    -0.196617   0.542368    0.270775   
H -3.70156     -3.42407   2.17784    0.0648601  0.0193675  -0.0928284  
H -1.03922     -5.25274  -0.627573   0.0536793 -0.00512908  0.039961   
H  0.339008    -3.19774  -0.665185  -0.344724  -0.108177    0.252956   
H  3.40546     -0.452841  0.712451  -0.122963  -0.214757    0.0542436  
H  4.86984      1.39132   0.502264   0.3585     0.214887    0.10893    
36
Energy=-233.28571826 Properties=species:S:1:pos:R:3:forces:R:3
C -1.73119   -0.00278586  4.97284   0.0177644 -0.625491   0.171491 
N -0.369274   0.360378    4.62926  -0.921921  -0.333338   1.65467  
C  0.585472   0.391553    5.71355   0.290612   0.292135  -0.434423 
C  0.0642957  0.30415     3.34723   0.53229    0.407641  -1.46896  
C -0.378174  -0.687704    2.47031   0.0907237 -0.0291717 -0.289464 
C -0.0194364 -0.703901    1.13364   1.16445    0.673429   0.0723074
C  0.870328   0.26719     0.62097  -0.679015   0.569437   1.31927  
C  1.28731    0.50454    -0.736302 -0.196544  -1.30807   -1.12629  
C  2.00847   -0.401682   -1.41414   0.296993  -0.0570821 -0.233708 
C  2.36367   -0.30824    -2.82088   0.490167  -0.323364  -0.278636 
C  2.05795    0.821366   -3.58853  -0.0706033 -0.629895  -0.381138 
C  2.32874    0.858995   -4.94047   0.508993  -0.276131  -0.175584 
C  3.01225   -0.209578   -5.54031  -0.428784   0.187479   0.991747 
N  3.3021    -0.161293   -6.92213  -0.0730341 -0.660344  -0.39067  
O  3.75213    0.858973   -7.37424   0.154701   0.766499  -0.250744 
O  3.08196   -1.16546    -7.57239   0.0778318 -0.117309   0.0347899
C  3.37227   -1.33345    -4.78577  -0.0940623  0.394188  -0.654092 
C  3.04545   -1.37731    -3.46153  -0.309727   0.161131   1.02678  
C  1.31419    1.26724     1.49431  -0.417289  -0.241379   0.483909 
C  0.932183   1.28982     2.81268  -0.309982  -0.561313   0.37843  
H -1.85513   -0.0981101   6.06069   0.273862  -0.0759612 -0.316517 
H -2.05689   -0.96016     4.51425   0.0705596  0.490226   0.242662 
H -2.40707    0.790381    4.68181  -0.254047   0.177748  -0.386595 
H  0.897913   1.42105     5.83898   0.329214   0.301482   0.384762 
H  0.183699   0.0183828   6.64982  -0.188552   0.013616  -0.0822469
H  1.45483   -0.212788    5.45572   0.174575  -0.0348882  0.0250239
H -0.985951  -1.48918     2.86786  -0.064367   0.0637553 -0.214038 
H -0.338884  -1.51899     0.528298 -0.22098   -0.269874  -0.476661 
H  0.883768   1.37884    -1.2326    0.144226   0.0446325  0.18098  
H  2.41736   -1.26888    -0.887258 -0.319228   0.233032  -0.164101 
H  1.52492    1.62659    -3.14447  -0.17508    0.464599   0.174491 
H  2.03805    1.70567    -5.54836   0.0771652 -0.0541133  0.0599752
H  3.91407   -2.12945    -5.27459  -0.0658115 -0.0471822  0.0471781
H  3.3085    -2.25905    -2.87867  -0.0701791  0.260275  -0.0932985
H  1.95986    2.05612     1.15136   0.106775   0.0293513 -0.231556 
H  1.29337    2.09442     3.41937   0.0583064  0.114248   0.400244 
36
Energy=-233.428074955 Properties=species:S:1:pos:R:3:forces:R:3
C  3.76154   1.68352  -4.80664   0.18586   -0.808866  -0.218728 
N  2.349     1.57119  -4.49496   0.572371   0.149212  -0.951029 
C  1.42637   1.49745  -5.60489   0.135552   0.742404   0.202945 
C  1.93854   1.17762  -3.26558  -0.716239   0.0120543  1.4948   
C  2.64264   0.220367 -2.53316  -0.0407407 -0.19437    0.401655 
C  2.29157  -0.123287 -1.23921  -1.11053    0.376864  -0.350619 
C  1.15252   0.451754 -0.631412  0.402745   0.395433  -0.87882  
C  0.702559  0.226035  0.707926  0.439819  -0.794105   0.935424 
C  0.987704 -0.880999  1.41073   0.613009   0.281748  -0.400697 
C  0.680219 -1.09992   2.81786  -1.35413   -0.270604   0.812526 
C  1.51377  -0.787364  3.8978   -0.373229  -0.563794  -0.421311 
C  1.14309  -1.08277   5.1931   -0.614895  -0.0679266  0.170002 
C -0.131129 -1.61342   5.44536   0.481705   0.169203  -0.904249 
N -0.525082 -1.90566   6.77023   0.584185   0.346869   0.405311 
O -1.46263  -2.64018   6.94162  -0.672766  -0.431516   0.0970681
O  0.127511 -1.40066   7.66396   0.0127358  0.0140826  0.166505 
C -1.00474  -1.89289   4.3867    0.155401   0.0490188  0.704025 
C -0.598569 -1.6468    3.10732   0.466629   0.218407  -0.741988 
C  0.444661  1.41573  -1.35909   0.398371  -0.0617123 -0.413417 
C  0.815953  1.76897  -2.63263   0.457782  -0.390456  -0.281789 
H  3.99564   1.18397  -5.75718  -0.0395089 -0.184088   0.186147 
H  4.42312   1.24799  -4.02845  -0.566889   0.429371  -0.415228 
H  4.01842   2.72254  -4.96494   0.0961055  0.463976   0.199903 
H  1.94037   1.87794  -6.4791   -0.10012    0.0591636 -0.227924 
H  1.06054   0.496167 -5.80706   0.0499657 -0.370567   0.0416636
H  0.566957  2.13381  -5.39524  -0.105961   0.0340818 -0.116367 
H  3.46143  -0.294737 -3.01695   0.0537671  0.0201432  0.165551 
H  2.82904  -0.903091 -0.753518  0.312116  -0.254217   0.372348 
H  0.159537  1.04751   1.15944  -0.0702747 -0.163239   0.078592 
H  1.52469  -1.70283   0.927952 -0.12718    0.26549    0.124929 
H  2.48671  -0.401586  3.7127    0.511913   0.310778  -0.153773 
H  1.8108   -0.898695  6.02446  -0.0933318  0.0127699 -0.0708212
H -1.98482  -2.28304   4.61759   0.0202128 -0.0432737 -0.0426667
H -1.27026  -1.88147   2.28261   0.23315    0.112506   0.164112 
H -0.406182  1.91735  -0.933316 -0.121584  -0.0416484  0.216156 
H  0.241635  2.52717  -3.12375  -0.0760141  0.176809  -0.350237 
36
Energy=-233.544318113 Properties=species:S:1:pos:R:3:forces:R:3
C  5.01036    2.05361     3.61064  -0.661713   -0.0351427  0.494305  
N  4.92202    0.706108    3.07995   0.977841    1.05437    0.570803  
C  5.73826   -0.301672    3.71731  -0.192205   -0.0320631 -0.342472  
C  3.88869    0.337883    2.28534  -0.702394   -0.572105  -1.25004   
C  2.59708    0.823397    2.49641  -0.36781     0.0402223 -0.0295608 
C  1.55057    0.5327      1.63853   1.04203    -0.628259  -0.149635  
C  1.74887   -0.32928     0.53617   0.275978    1.67235    0.898389  
C  0.685653  -0.535129   -0.401245 -0.171043   -0.839044  -0.713004  
C -0.157758   0.339107   -0.971451  0.145175    0.152666   0.313969  
C -1.15598   -0.00881573 -1.96988  -0.757324    0.181209   0.150752  
C -0.998931  -1.07048    -2.86819  -0.282709    0.526564  -0.125796  
C -1.94872   -1.33423    -3.83298  -0.5718      0.103106   0.172965  
C -3.13953   -0.592362   -3.85421   0.898304    0.0287223  0.498714  
N -4.11691   -0.874837   -4.83435  -0.324516    0.631202  -0.157239  
O -4.31276   -2.02533    -5.1274    0.00346528 -0.830444  -0.265389  
O -4.70838    0.070636   -5.32004  -0.110046    0.106236   0.0481742 
C -3.34399    0.446122   -2.93672  -0.161846   -0.390631  -0.57195   
C -2.36832    0.729625   -2.02565   0.847791    0.160858   0.492772  
C  3.04297   -0.815994    0.316487 -0.276073   -0.0755437  0.283783  
C  4.08048   -0.501132    1.15849  -0.274589    0.292696   0.589498  
H  4.73275    2.07584     4.6738   -0.19618     0.0530272  0.0537331 
H  4.36545    2.78645     3.08149   0.452098   -0.700214   0.104815  
H  6.03978    2.38543     3.58238   0.314105    0.112274  -0.301593  
H  6.21205   -0.880302    2.93377   0.290278   -0.313705  -0.00416289
H  6.49843    0.115728    4.36937  -0.0115869   0.242606  -0.126742  
H  5.10924   -0.962291    4.31347  -0.0490229  -0.195434   0.155295  
H  2.40901    1.4097      3.38561  -0.0215451   0.0941604 -0.0921981 
H  0.575635   0.881747    1.88456  -0.493108    0.197269  -0.0696149 
H  0.666106  -1.58417    -0.670819 -0.337184   -0.0954405 -0.491866  
H -0.128141   1.39084    -0.671782 -0.0408978  -0.354741  -0.0324119 
H -0.0921643 -1.62498    -2.86882   0.478859   -0.312774   0.0402993 
H -1.80164   -2.115      -4.56759  -0.0400493   0.0498646  0.0874549 
H -4.27959    0.984382   -2.96882   0.053408    0.0551475  0.00666755
H -2.51883    1.54921    -1.32422   0.0832528  -0.23923   -0.137631  
H  3.26326   -1.44291    -0.529257 -0.163465   -0.0915899 -0.205984  
H  5.0481    -0.891942    0.919985  0.344525   -0.0481865  0.104903  
36
Energy=-233.342236172 Properties=species:S:1:pos:R:3:forces:R:3
C  5.24071   -0.23196   -4.11021   0.0686396  0.196445  -0.187325  
N  5.25424   -0.461858  -2.6779    1.53624   -0.450578  -1.0176    
C  6.55291   -0.427524  -2.04525  -0.341654  -0.10118    0.155017  
C  4.13301   -0.354476  -1.92552  -1.17713   -0.333718   0.846047  
C  3.155      0.601217  -2.20601  -0.301961   0.0450202  0.190796  
C  1.96181    0.662445  -1.50729   0.411429  -0.537992   1.15177   
C  1.71912   -0.218931  -0.42942   1.075     -0.613322  -0.857903  
C  0.526443  -0.395193   0.355471 -1.56506    1.32447    0.0820754 
C  0.0180997  0.605103   1.09151   0.0100016  0.961596   0.443072  
C -1.244      0.685879   1.82106  -0.682986  -1.28859   -0.498596  
C -1.4348     1.321      3.05354  -0.085295  -0.491039  -0.305578  
C -2.62384    1.19877    3.74182  -0.378351  -0.0939642 -0.323098  
C -3.69677    0.510921   3.15486   0.861062   0.114494  -0.282091  
N -4.92368    0.396248   3.84584   0.350215   0.200454   0.649595  
O -5.88324   -0.01831    3.2498   -0.690193  -0.294495  -0.434132  
O -4.92651    0.716907   5.01922  -0.142819   0.0755664  0.197946  
C -3.54892   -0.0952172  1.90075  -0.378238   0.316107   0.397503  
C -2.3469    -0.0119574  1.26      0.665688   0.0361339 -0.214298  
C  2.69418   -1.18262   -0.145906  0.39297    0.179828  -0.569816  
C  3.86364   -1.25216   -0.861502  0.178352   0.5111    -0.41458   
H  4.934     -1.12708   -4.66928   0.175584  -0.139454   0.254267  
H  6.22626    0.0892482 -4.50827  -0.601413  -0.11912    0.484786  
H  4.49217    0.514011  -4.34222   0.0467901  0.347869  -0.302692  
H  6.45227   -0.866411  -1.06013   0.188497  -0.0308484  0.185627  
H  7.31049   -0.965368  -2.60567  -0.0718209 -0.201672  -0.143268  
H  6.88246    0.605815  -1.93988   0.183472   0.255055   0.0914606 
H  3.36432    1.34039   -2.96733  -0.232035  -0.0308682  0.0105735 
H  1.28097    1.45076   -1.72611  -0.516938   0.258675  -0.109958  
H -0.0157931 -1.32448    0.229121  0.143146  -0.0697573  0.22273   
H  0.591557   1.52842    1.21588   0.160469  -0.314154  -0.184069  
H -0.621073   1.82872    3.51153   0.477315   0.350848   0.205193  
H -2.75297    1.63734    4.72257  -0.0080498 -0.0209147 -0.121059  
H -4.40049   -0.600364   1.46974   0.0425684 -0.0481312  0.00489375
H -2.22567   -0.499079   0.293355  0.0169721  0.173847   0.272674  
H  2.54739   -1.90632    0.636108 -0.194721  -0.0166652  0.163205  
H  4.55672   -2.02623   -0.603935  0.384255  -0.151042  -0.0431663 
36
Energy=-233.280571199 Properties=species:S:1:pos:R:3:forces:R:3
C  6.20937  -1.47946     2.08546  -0.346761    0.225807   0.24373  
N  5.27473  -2.2708      1.30741   1.44906     0.0145468 -0.128703 
C  5.54744  -3.68545     1.19522   0.416419    0.314619   0.0894654
C  4.04221  -1.80862     0.98798  -1.22154     0.567981  -0.93934  
C  3.3054   -1.02224     1.87525  -0.30954     0.0521323  0.118169 
C  2.08723  -0.463808    1.52902   0.38496    -0.875024  -0.817829 
C  1.51417  -0.727504    0.264265  1.90885     0.961969   0.921494 
C  0.33152  -0.00610134 -0.117847 -1.33635    -0.149953  -0.645994 
C  0.108219  1.29279    -0.370417  0.551394    0.0013739  0.653885 
C -1.15003   1.87998    -0.803771 -0.307824    0.375157  -0.435299 
C -2.3841    1.33139    -0.436505  0.126352    0.197897  -0.692494 
C -3.56539   1.83014    -0.944705 -0.0679748   0.500317  -0.36524  
C -3.54116   2.96869    -1.76444   0.84496    -0.703015   0.416981 
N -4.75102   3.48475    -2.27989  -0.226908    0.789632   0.130613 
O -5.53121   2.7125     -2.77265  -0.496301   -0.57739   -0.209565 
O -4.93583   4.68301    -2.18161   0.144568    0.0514595 -0.110874 
C -2.32283   3.5669     -2.11066  -0.810985    0.0738433  0.212092 
C -1.16032   3.02522    -1.64429   0.872314   -0.546079   0.582239 
C  2.25018  -1.51185    -0.631788 -0.294191    0.0484388  0.361671 
C  3.46983  -2.04017    -0.288456  0.135337    0.02998    0.790295 
H  5.76424  -0.528107    2.40896   0.0556345  -0.217994  -0.417358 
H  7.1519   -1.24196     1.54865  -0.524257   -0.333531   0.0488301
H  6.43413  -2.00993     3.00127   0.398443   -0.208952   0.349015 
H  4.89995  -4.21131     1.88619  -0.183817   -0.456512   0.18424  
H  5.39677  -4.07155     0.192473 -0.10468     0.0567774 -0.162117 
H  6.58489  -3.86846     1.47397  -0.0300051  -0.0196547 -0.0419336
H  3.68723  -0.886345    2.87802  -0.0435293   0.127833  -0.0300284
H  1.54373   0.0761003   2.26791  -0.301077    0.422501   0.204065 
H -0.44439  -0.745321   -0.276172 -0.617306    0.249661  -0.370137 
H  0.90335   2.0219     -0.188794 -0.0560603  -0.319075  -0.25052  
H -2.40862   0.458736    0.169778  0.00275086 -0.385374   0.440546 
H -4.51633   1.36967    -0.711139  0.0784561   0.0680997  0.0122056
H -2.34157   4.45289    -2.72772   0.0710648  -0.0429014 -0.0299411
H -0.2117    3.47878    -1.92852  -0.203904   -0.176548   0.0870945
H  1.88394  -1.71254    -1.62296  -0.237024    0.103699  -0.129516 
H  3.98722  -2.61428    -1.02914   0.279466   -0.221723  -0.0697405
36
Energy=-233.257055666 Properties=species:S:1:pos:R:3:forces:R:3
C  1.97336   -5.50995   -0.778827  -0.00193057 -0.126962    0.109112 
N  2.00591   -4.41851   -1.73396    0.631795   -1.6022     -0.548197 
C  2.10113   -4.79097   -3.12686   -0.0533021   0.119824    0.21978  
C  1.61796   -3.16405   -1.40142    0.0443      1.52198     0.466724 
C  0.562803  -2.93733   -0.516114  -0.231744    0.263696    0.0323161
C  0.215509  -1.6662    -0.0927146  0.604342    0.127868   -1.14453  
C  0.892853  -0.534275  -0.600149   1.03171    -1.83373     1.17517  
C  0.66503    0.743794   0.0339585 -0.407241    1.25674    -0.575617 
C  1.31688    1.42751    0.987057   0.0589987  -0.610967    0.056037 
C  1.01408    2.78842    1.39951    0.134683    0.273102    0.456106 
C -0.0992798  3.48015    0.908887   0.557759    0.468267    0.101349 
C -0.324696   4.7985     1.24597    0.266648    0.173654    0.339302 
C  0.517038   5.43014    2.17407    0.051194   -0.862351   -0.50649  
N  0.280698   6.77799    2.52503    0.191933    0.0219173   0.694632 
O -0.282629   7.48       1.72645   -0.449451    0.482504   -0.561303 
O  0.653665   7.14478    3.62321    0.128725    0.0428877   0.0569973
C  1.61242    4.74665    2.71724   -0.537192    0.481099    0.0547893
C  1.85262    3.46077    2.32845    0.0304703  -1.02964    -0.396583 
C  1.95494   -0.755206  -1.48501   -0.369893    0.025833    0.290891 
C  2.30878   -2.02168   -1.87921   -0.55736    -0.67352     0.0922671
H  2.80844   -5.46029   -0.0660499  0.130794    0.0962519  -0.279658 
H  2.00323   -6.51053   -1.25935   -0.083361    0.795245    0.121055 
H  1.08143   -5.42214   -0.17271   -0.34592    -0.359161    0.15193  
H  1.63817   -4.00931   -3.71669   -0.0066457   0.099384   -0.251365 
H  3.12485   -4.93505   -3.45626    0.337758   -0.00647218 -0.0674471
H  1.56094   -5.72333   -3.2893    -0.0897771  -0.0498228  -0.102535 
H -0.0234941 -3.78559   -0.189745   0.00202185  0.140751    0.156532 
H -0.636118  -1.55127    0.535284  -0.284424    0.186787    0.466083 
H -0.13777    1.20304   -0.530095  -0.264529    0.622317    0.27435  
H  2.11445    0.936889   1.55275   -0.14088     0.145141   -0.329503 
H -0.730684   3.0135     0.192466  -0.414517   -0.228346   -0.255519 
H -1.14981    5.35414    0.820149   0.0544377  -0.0462834   0.0864404
H  2.22862    5.2563     3.44295    0.0468564  -0.0255232  -0.0527074
H  2.71507    2.93513    2.73621   -0.222639    0.0847074  -0.145812 
H  2.53347    0.0646489 -1.87228   -0.022059    0.279879    0.0743135
H  3.14326   -2.11901   -2.54258    0.178439   -0.254855   -0.258911 
36
Energy=-233.194072936 Properties=species:S:1:pos:R:3:forces:R:3
C  6.958    -0.789061 -0.416968   -0.0984506 -0.0677104  -0.119247 
N  6.07429   0.221686  0.132817    1.04431    0.0657767   0.800516 
C  6.66743   1.49937   0.455596    0.333994  -0.515578    0.28532  
C  4.72707   0.132795  0.0239872  -1.54487   -0.290676    0.330685 
C  4.12058  -0.394729 -1.11725    -0.289275  -0.00921032 -0.106329 
C  2.75189  -0.580225 -1.20622    -0.417417   0.648753    1.00336  
C  1.90615  -0.177796 -0.147775    1.10821   -0.45458     0.881536 
C  0.505352 -0.483153  0.0915393  -1.18883    0.263465   -1.561    
C -0.441464  0.466785  0.135375    0.606989   0.269342    0.450056 
C -1.88659   0.287554  0.142252   -1.00645   -0.334196   -0.333155 
C -2.55527  -0.362718  1.1857     -0.0541829 -0.139395   -0.762074 
C -3.9014   -0.650756  1.09955    -0.454149   0.395247   -0.305775 
C -4.63761  -0.197962 -0.00581428  1.01324    0.00647918  0.180549 
N -6.01965  -0.476608 -0.0963455  -0.188118  -0.184655    0.751688 
O -6.52056  -0.54476  -1.18828    -0.313669   0.077519   -0.758828 
O -6.61835  -0.647186  0.948695   -0.09726   -0.0535937   0.0895618
C -4.00301   0.49657  -1.04358    -0.547543  -0.257181    0.385013 
C -2.65934   0.722666 -0.967569    1.14209    0.196241    0.312719 
C  2.50861   0.347903  1.00136     0.634521   0.23891    -0.395184 
C  3.86957   0.504122  1.09044     0.460359   0.00216603 -0.581735 
H  6.57897  -1.80596  -0.243381   -0.10507    0.3463      0.286969 
H  7.98967  -0.742796 -0.00897244 -0.767454   0.272518   -0.11195  
H  6.98533  -0.679621 -1.49302     0.480884   0.0460987  -0.579883 
H  7.22613   1.83675  -0.408841    0.247197   0.360451   -0.239678 
H  5.9431    2.25669   0.73681    -0.220309  -0.185865   -0.118765 
H  7.3549    1.36476   1.29031     0.224393   0.1385      0.135594 
H  4.74501  -0.622733 -1.97043    -0.108554  -0.15045     0.0389464
H  2.34184  -0.929843 -2.12409    -0.330874  -0.326984   -0.360061 
H  0.240152 -1.52958   0.00090144 -0.204291  -0.0082986  -0.0278007
H -0.148641  1.51549   0.241702    0.134489  -0.244215   -0.400052 
H -2.00061  -0.723532  2.01749     0.348202  -0.12813     0.472468 
H -4.40776  -1.20741   1.87713     0.0148851  0.0912697  -0.0632938
H -4.6028    0.847194 -1.87028     0.0681125 -0.0437315  -0.0403576
H -2.16207   1.24617  -1.78307    -0.0497473 -0.138876    0.248458 
H  1.91961   0.633541  1.85478    -0.239808  -0.0288213   0.0231441
H  4.26458   0.894011  2.00579     0.364453   0.143111    0.188577 
36
Energy=-233.70695885 Properties=species:S:1:pos:R:3:forces:R:3
C -2.93258    1.60532  -3.50373   0.0365818   0.372386   0.580801 
N -1.52143    1.44255  -3.79952  -1.40116     0.354638  -0.772049 
C -1.04874    2.01766  -5.03808   0.399673   -0.416455   0.124395 
C -0.637265   1.09607  -2.83362   0.964393   -0.83889    0.724044 
C -0.760921   1.57123  -1.52693   0.10954    -0.042881   0.528695 
C  0.0767304  1.15282  -0.507653  0.287142   -0.123135  -1.13326  
C  1.13972    0.261224 -0.777192 -1.08324     0.253117   0.230186 
C  1.98676   -0.237678  0.259872  0.480586   -0.163328  -0.21527  
C  1.76134   -0.229065  1.5827    0.00498039  0.340138   0.667903 
C  2.66382   -0.755794  2.59371  -0.293214    0.0642954  0.322763 
C  3.96853   -1.15605   2.28341  -0.168139   -0.494997   0.523235 
C  4.78193   -1.73477   3.23521  -0.179146    0.0541327  0.34877  
C  4.33439   -1.83435   4.56136  -0.359495    0.169509  -0.776808 
N  5.17159   -2.41961   5.53721  -0.316669    0.430649   0.458295 
O  6.03889   -3.16578   5.16452   0.726894   -0.567095  -0.28093  
O  4.96952   -2.12322   6.69952  -0.0802303  -0.0329844  0.204651 
C  3.0497    -1.39869   4.91037   0.608194   -0.0485025  0.12054  
C  2.238     -0.880858  3.94323  -0.470098    0.391049  -0.745515 
C  1.2664    -0.222418 -2.08481  -0.123257    0.349765  -0.0555424
C  0.414501   0.178609 -3.0838   -0.30689     0.501037   0.174475 
H -3.09416    2.41558  -2.779    -0.0930395  -0.0723365  0.109946 
H -3.41744    0.692489 -3.09802   0.530817    0.359134  -0.296008 
H -3.4468     1.92433  -4.40063  -0.0991209  -0.25064   -0.219673 
H -0.80275    1.1974   -5.70131   0.161382   -0.0633153 -0.578433 
H -1.7767     2.66448  -5.51659  -0.148066   -0.0555455  0.128115 
H -0.149035   2.60356  -4.85169   0.108046    0.0431857 -0.0377755
H -1.51158    2.32298  -1.32395  -0.0222188  -0.134121   0.116577 
H -0.0277999  1.59582   0.454471 -0.0301033   0.0982827  0.474068 
H  2.88049   -0.692868 -0.149502  0.0617717  -0.171809   0.223788 
H  0.858244   0.249615  1.97272   0.234036   -0.321546  -0.146204 
H  4.30746   -1.09948   1.27761   0.262259    0.134002  -0.451965 
H  5.7685    -2.10114   2.98356  -0.069895    0.0724461  0.0578386
H  2.74424   -1.47254   5.9435   -0.0513717  -0.0391055 -0.0414557
H  1.2322    -0.559322  4.21037   0.232958   -0.0786241 -0.128532 
H  2.03077   -0.934485 -2.34083   0.191638   -0.111232   0.140214 
H  0.556589  -0.245969 -4.05614  -0.105543    0.0387738 -0.37988  
36
Energy=-233.916312975 Properties=species:S:1:pos:R:3:forces:R:3
C  2.30302   0.31317   -4.38547   0.464242  -0.0079127 -0.398648 
N  0.970562  0.824538  -4.33964  -0.213604   0.0780472  0.458046 
C  0.469304  1.5728    -5.45602  -0.661225  -0.0344636  0.181389 
C  0.268174  0.686588  -3.16341  -0.531412   0.741734  -0.291197 
C  0.328762 -0.482824  -2.39493   0.626532  -0.107356  -0.364646 
C -0.368107 -0.615531  -1.23383  -0.583919   0.439593   0.469827 
C -1.21705   0.404899  -0.757719 -0.0209919 -0.501276   0.206117 
C -1.95224   0.29374    0.497616  0.267512   0.185899  -0.558231 
C -1.72204  -0.593148   1.48158   0.0837103 -0.158053  -0.148631 
C -2.38575  -0.688945   2.75016  -0.131638  -0.0711798 -0.0404576
C -3.4885    0.100641   3.1203    0.391802   0.137233  -0.921376 
C -4.05659  -0.0373155  4.35044  -0.566554   0.635145  -0.165055 
C -3.57903  -0.97695    5.23238   0.495789  -0.638908   0.0115885
N -4.22194  -1.13471    6.47692  -0.359553   0.110274   0.62445  
O -5.21233  -0.454608   6.71099   0.241569  -0.137143  -0.143039 
O -3.75822  -1.93423    7.26924   0.0776446 -0.13601    0.0401242
C -2.51704  -1.82489    4.86207  -0.611492  -0.204737   0.997645 
C -1.92629  -1.6755     3.65209   0.213886   0.0331419 -0.83663  
C -1.31854   1.54879   -1.56087  -0.570509   0.339162   0.715572 
C -0.588308  1.71613   -2.71061  -0.0136247 -0.0520469 -0.0241919
H  2.98112   1.08505   -4.80117  -0.209323  -0.293659   0.13068  
H  2.39804  -0.592992  -5.02575  -0.0230021  0.342393   0.435257 
H  2.58996   0.123893  -3.34716   0.287119  -0.246781  -0.371734 
H -0.55532   1.89038   -5.23711   0.169118  -0.0298571 -0.0460024
H  1.04474   2.45989   -5.71665   0.287348   0.0240212  0.116022 
H  0.407163  0.918588  -6.32276   0.172405  -0.0930764 -0.275179 
H  0.960252 -1.31358   -2.69461  -0.0986955  0.1904    -0.156673 
H -0.302812 -1.54627   -0.71366   0.018208  -0.285773   0.297174 
H -2.72298   1.02993    0.652787 -0.0593176  0.232648  -0.0818842
H -0.95735  -1.33894    1.35046   0.248011  -0.0697559 -0.106062 
H -3.92536   0.804097   2.40837   0.29154   -0.214742   0.280558 
H -4.89513   0.593237   4.6061   -0.0378242 -0.0996457  0.216365 
H -2.23733  -2.62536    5.54156   0.0275595  0.245978  -0.0520106
H -1.13955  -2.36325    3.33107  -0.217835   0.353717   0.181077 
H -1.99536   2.3386    -1.19675   0.455487  -0.275737  -0.350548 
H -0.664292  2.67773   -3.21829   0.0910393 -0.431272  -0.0296948
36
Energy=-233.040936898 Properties=species:S:1:pos:R:3:forces:R:3
C -3.8303   -3.27504   -3.87778  -0.355858    0.49156   -0.254653  
N -2.58698  -3.43367   -3.19269  -0.0803936   0.166009   0.718679  
C -1.81201  -4.62036   -3.41452   0.254865    0.102078  -0.310142  
C -2.25188  -2.52264   -2.21615   0.509612   -0.479946   0.65219   
C -2.47105  -1.1485    -2.37567  -0.386043   -0.481662  -0.515352  
C -2.13708  -0.251439  -1.40864   0.837064    0.315182   1.25799   
C -1.52007  -0.652971  -0.205842  0.150495   -0.710486  -0.313163  
C -1.13864   0.190977   0.928904  0.1878      1.69093   -0.305454  
C -0.484973  1.35658    0.781077 -0.705299   -0.127602  -1.41911   
C -0.142928  2.45711    1.65686  -0.00353434 -0.401724   2.09447   
C -0.798973  3.69536    1.77017  -0.229324   -1.33731   -1.2498    
C -0.450197  4.57628    2.74859  -0.0319552   0.805157  -0.00868269
C  0.525098  4.24879    3.65982   0.300961   -1.01792   -0.258783  
N  0.823724  5.1602     4.69291   0.654568    1.1265     1.03404   
O  1.26033   6.26294    4.39035  -0.397416   -0.581769  -0.12459   
O  0.645401  4.80514    5.84364   0.0410298  -0.180171  -0.260619  
C  1.15255   2.9888     3.60796   0.143767    1.09854    1.20779   
C  0.833465  2.11754    2.62082  -0.445003   -0.432865  -0.628546  
C -1.25036  -2.0221    -0.077091  0.00217494  0.258784   0.811852  
C -1.62135  -2.94429   -1.02317  -0.0175877  -0.089951  -0.265168  
H -4.33469  -2.36555   -3.49459   0.176427   -0.583018  -0.245719  
H -4.53708  -4.12616   -3.7506    0.571419    0.321106  -0.145179  
H -3.5622   -3.10656   -4.92468  -0.645927   -0.176809  -0.296297  
H -0.761317 -4.34395   -3.54974   0.0314023   0.0136821  0.141916  
H -1.86039  -5.3719    -2.62786  -0.215206   -0.0824671  0.142133  
H -2.13397  -5.06388   -4.35406  -0.125594   -0.114073   0.011826  
H -2.94205  -0.760638  -3.2737    0.122853   -0.186486   0.0549201 
H -2.30115   0.785067  -1.60826  -0.137159    0.489686   0.130329  
H -1.49009  -0.0684529  1.91342  -0.0446114  -0.297606   0.104613  
H -0.123581  1.6382    -0.192697 -0.151751   -0.291097  -0.813277  
H -1.62312   3.94498    1.09858   0.348123   -0.188302   0.124612  
H -0.966949  5.5231     2.79973   0.0786666   0.0715719  0.150192  
H  1.83977   2.72341    4.4067   -0.0167877   0.088081  -0.205479  
H  1.27169   1.11622    2.60272  -0.107901    0.46068   -0.0855317 
H -0.752656 -2.33278    0.855774 -0.309838   -0.0479365 -0.558191  
H -1.45239  -3.99616   -0.792528 -0.004038    0.309658  -0.373816  
36
Energy=-232.768972809 Properties=species:S:1:pos:R:3:forces:R:3
C -6.53143   0.543999  -1.94315   0.12433    0.356085   -0.490602 
N -5.97904  -0.403654  -1.02838   0.455535   0.219286    1.05612  
C -6.85022  -1.19712   -0.20954  -0.566417  -0.0688523  -0.335174 
C -4.61481  -0.427831  -0.843484  0.140448  -0.298341    0.780987 
C -3.71811  -0.29996   -1.91182  -0.838671   0.159003   -0.232556 
C -2.37061  -0.325813  -1.72485   0.932304  -0.386195    0.854527 
C -1.80261  -0.517245  -0.448379 -0.717593   1.06398    -0.0357232
C -0.358929 -0.338476  -0.233297  0.804377  -0.61292     0.44949  
C  0.340939  0.566669   0.472853 -1.29991    1.78191    -0.0133312
C  1.7509    0.778368   0.74728   0.512379  -2.07458    -0.371579 
C  2.50175   1.93343    1.02755  -2.07515   -0.128839   -0.32938  
C  3.83738   1.84632    1.27953   0.533476   0.45748     0.0425911
C  4.46031   0.621403   1.29745  -0.923277  -0.780292   -0.183924 
N  5.83334   0.556752   1.61012   1.72223   -0.240738    0.646356 
O  6.15331   0.221434   2.74298  -0.428829   0.0648194  -0.570415 
O  6.6406    0.847121   0.74638  -0.397928   0.0335436   0.0727927
C  3.71858  -0.55681    1.08387   1.5088     0.00741598  0.56472  
C  2.39554  -0.478286   0.803273 -0.266295   0.159707    0.0232605
C -2.70491  -0.702937   0.607652  1.07027    0.252377    0.47017  
C -4.06552  -0.634781   0.442598 -0.144338  -0.128111   -0.253    
H -5.87174   1.43352   -1.98787  -0.317435  -0.334137   -0.0295067
H -7.55096   0.899168  -1.67017   0.668329  -0.508496   -0.15911  
H -6.50824   0.0471058 -2.91722  -0.553093   0.465702   -0.390062 
H -7.00796  -2.16607   -0.694198  0.0102895 -0.229912    0.0415484
H -6.52158  -1.38477    0.811625  0.116945   0.203663   -0.163304 
H -7.81998  -0.70495   -0.189106 -0.142571   0.0367496   0.24361  
H -4.07762  -0.14909   -2.9251   -0.117049  -0.0517495   0.220165 
H -1.74356  -0.255907  -2.58685   0.417206   0.197769   -0.257139 
H  0.174293 -1.17991   -0.642885  0.468705  -0.109871   -0.46545  
H -0.169008  1.41658    0.892098 -0.927757   0.260784    0.0120251
H  2.01175   2.90763    1.08582   0.0710639 -0.348331   -0.175553 
H  4.38584   2.75471    1.47985   0.141079  -0.0582224   0.0224903
H  4.22175  -1.51137    1.21162  -0.0514808  0.148412   -0.147639 
H  1.79811  -1.38691    0.691447  0.384555   0.418956   -0.026972 
H -2.26009  -0.869575   1.60205  -0.415143   0.158961   -0.43738  
H -4.68385  -0.699091   1.33798   0.100619  -0.0870165  -0.433047 
36
Energy=-233.046574114 Properties=species:S:1:pos:R:3:forces:R:3
C -1.88174   -5.44877  -1.68905   -0.0479555 -0.5795    -0.338684   
N -1.06753   -4.37688  -2.1657     0.405104   0.706214   0.411036   
C -0.16591   -4.56417  -3.26625   -0.365192  -0.573294  -0.386253   
C -1.0784    -3.1995   -1.45187    0.721417   0.49038   -0.218763   
C -2.25698   -2.66899  -0.912182  -0.0077308 -0.859639  -0.271815   
C -2.26351   -1.50438  -0.208593   0.796062   1.44674    0.509687   
C -1.08854   -0.749422 -0.0132635  0.452895  -0.728711  -0.538369   
C -0.89261    0.473331  0.778401  -1.3414     1.24547    0.136702   
C -1.30361    1.6831    0.359738  -0.927807   0.121996  -1.62164    
C -1.41081    3.0143    0.929794   1.05861   -0.610755   1.99161    
C -2.39136    4.00625   0.753533   0.124023  -1.5429    -1.01416    
C -2.36371    5.14658   1.49776   -0.461127   0.434791  -0.330504   
C -1.39501    5.32471   2.45623    0.548863  -0.569729   0.243335   
N -1.42521    6.49025   3.24852   -0.0144351  0.922076   0.369416   
O -2.15561    7.41018   2.90435    0.176135  -0.409036   0.0421851  
O -0.715022   6.53494   4.23628    0.0325359 -0.0695844  0.000191723
C -0.439669   4.31818   2.69744   -0.0396553  1.06868    0.856788   
C -0.441008   3.19336   1.94236   -0.128902  -0.246514  -0.0790311  
C  0.076414  -1.25554  -0.605351   0.285813   0.513062   0.540797   
C  0.10811   -2.45055  -1.27921   -0.160555  -0.17644   -0.124443   
H -1.3822    -6.41391  -1.90672   -0.248915   0.362137   0.115727   
H -2.88518   -5.47724  -2.17113    0.383966   0.0194065  0.376007   
H -1.94218   -5.32785  -0.603701  -0.409945  -0.245351  -0.146536   
H -0.692566  -4.33401  -4.19807    0.0299139  0.1164    -0.217138   
H  0.753217  -3.98028  -3.24987   -0.240124  -0.0235983  0.274073   
H  0.0824922 -5.62223  -3.30974    0.291057  -0.142085  -0.0435525  
H -3.20264   -3.19143  -1.0195     0.240575  -0.0274291 -0.105193   
H -3.2021    -1.13911   0.147382  -0.310668   0.239078   0.353831   
H -0.552743   0.380889  1.79626    0.150545  -0.29985    0.186817   
H -1.64749    1.80135  -0.653138  -0.371049  -0.777679  -0.662561   
H -3.20856    3.8526    0.045628   0.369415  -0.0394412  0.129109   
H -3.12574    5.89277   1.32853    0.0646614  0.121349   0.161981   
H  0.24271    4.44667   3.53322   -0.0381392  0.0868848 -0.219229   
H  0.258852   2.38142   2.15677   -0.207435   0.484513  -0.187042   
H  0.990728  -0.656138 -0.466746  -0.370256  -0.50124   -0.157677   
H  1.07873   -2.80684  -1.62438   -0.440302   0.0435959 -0.03671    
36
Energy=-232.925589221 Properties=species:S:1:pos:R:3:forces:R:3
C -5.93915  -1.63361   2.8591    -1.06497    0.114081   0.191489  
N -5.6124   -1.53775   1.47217    1.08612    1.06978   -0.666148  
C -6.53516  -1.93661   0.447665  -0.6863    -0.409641   0.679546  
C -4.3243   -1.17013   1.15347    0.233067  -0.241553  -0.72588   
C -3.64429  -0.164856  1.85258   -0.587508  -0.318339   0.25988   
C -2.37187   0.196337  1.53343    1.32385   -0.0788877 -1.02475   
C -1.6797   -0.398478  0.458371  -0.844878  -0.675661  -0.209156  
C -0.283964 -0.213713  0.0308467  0.827982   1.72169    0.0340836 
C  0.104195  0.780566 -0.786768  -1.3838     1.02435   -0.196937  
C  1.36717   1.34482  -1.22477    1.42462   -1.61128    0.756907  
C  1.79477   2.68406  -1.2348    -1.7394    -0.581091   0.314482  
C  3.08145   2.99728  -1.55314    0.0767151  0.696332  -0.224401  
C  3.98712   2.00254  -1.83428   -0.227329  -0.843389   0.0819808 
N  5.32457   2.35571  -2.10561    1.01646    0.346444  -0.472191  
O  5.54411   3.4196   -2.66965   -0.301562  -0.317411   0.325133  
O  6.20354   1.58056  -1.7761    -0.133376  -0.102673  -0.00260308
C  3.60087   0.649625 -1.76795    1.41699    0.369986  -0.14307   
C  2.31619   0.329189 -1.48115   -0.391932  -0.0132566  0.254862  
C -2.38636  -1.36213  -0.273648   0.746571  -0.045291  -0.244798  
C -3.65289  -1.76912   0.063075  -0.295838   0.0318555  0.13945   
H -7.04065  -1.57667   2.96812    0.45001   -0.0258986  0.0640384 
H -5.50144  -0.810717  3.46851   -0.246056  -0.789315  -0.466555  
H -5.60945  -2.62189   3.19206    0.0138511  0.0840738  0.560033  
H -7.46292  -1.37128   0.582969  -0.0884295  0.117571  -0.0833014 
H -6.21684  -1.81226  -0.586357   0.372886   0.166491   0.400988  
H -6.78597  -2.98049   0.622273  -0.179476  -0.452368  -0.294426  
H -4.10951   0.340474  2.69339    0.0097026 -0.0766433 -0.237949  
H -1.92354   0.993188  2.08583    0.404999   0.248805   0.234195  
H  0.481739 -0.788303  0.524443   0.0548683 -0.243672   0.238733  
H -0.641957  1.36898  -1.29192   -1.00755    0.155665   0.279134  
H  1.1082    3.48312  -0.947268   0.101215  -0.357334  -0.146333  
H  3.37317   4.03696  -1.5622     0.204982  -0.0348654 -0.0393076 
H  4.36757  -0.110539 -1.89047   -0.122547   0.151477  -0.126565  
H  2.01739  -0.716609 -1.37138    0.0996842  0.466681  -0.203787  
H -1.85081  -1.81412  -1.12415   -0.457131   0.0865127  0.446506  
H -4.08526  -2.5901   -0.508961  -0.106489   0.36678    0.246723  
36
Energy=-232.778480058 Properties=species:S:1:pos:R:3:forces:R:3
C -5.57152     3.45287    0.918166   -0.706344   0.555484  -0.0150824 
N -5.41024     2.55032   -0.176656    0.836378   0.0550665 -0.775262  
C -6.49554     2.2407    -1.06381    -0.766355   0.200834   0.713686  
C -4.20165     1.90008   -0.287954   -0.017452  -0.686598  -0.460552  
C -2.98405     2.54938   -0.0479258  -0.687928   0.446801   0.234514  
C -1.7918      1.90342   -0.160432    0.456401  -1.0673    -0.375047  
C -1.71486     0.552758  -0.558514   -0.716167   0.654113   1.09912   
C -0.429459   -0.150781  -0.520718    0.776089  -0.88334   -0.33296   
C  0.200404   -0.801733   0.472903   -0.795999   0.881172   1.90565   
C  1.46268    -1.5084     0.603449    0.171546  -0.306395  -2.25265   
C  2.23874    -1.86945    1.71874    -1.85376    1.0413     0.00487694
C  3.38676    -2.585      1.56056     0.553294  -0.11233    0.411686  
C  3.78147    -2.99326    0.309039   -0.846394   0.383018  -0.638116  
N  4.94556    -3.77876    0.186511    1.64828   -0.689727  -0.361345  
O  6.03321    -3.23772    0.336548   -0.72939   -0.080064   0.103872  
O  4.81802    -4.96055   -0.0764154  -0.217786   0.290976  -0.00690728
C  2.98837    -2.70039   -0.817543    1.19877   -1.05595   -0.0484693 
C  1.86031    -1.964     -0.674125   -0.164593   0.0411105  0.190379  
C -2.93275    -0.0745118 -0.853685    1.04956   -0.836894  -0.0326737 
C -4.14547     0.549516  -0.701923   -0.179965   0.362415  -0.0479985 
H -6.62384     3.79948    0.948129    0.539237  -0.139762   0.051263  
H -4.92587     4.35623    0.833399   -0.299608  -0.534484   0.191811  
H -5.37065     2.87872    1.82715     0.120654   0.463718   0.238025  
H -7.17315     3.10059   -1.07257     0.0699399 -0.0114462 -0.1464    
H -6.24867     2.00031   -2.09689     0.498607   0.0429758  0.222246  
H -7.05501     1.41604   -0.627907   -0.406702  -0.433027  -0.188856  
H -2.95974     3.58935    0.262924   -0.158564  -0.175379  -0.103783  
H -0.899145    2.46646    0.00464554  0.476469   0.0504817  0.194655  
H  0.00668222 -0.189803  -1.50477     0.37579    0.0817517 -0.368437  
H -0.215272   -0.777508   1.46526    -0.846363   0.407946   0.351759  
H  1.90579    -1.61378    2.72688     0.0654744  0.0816544 -0.375784  
H  3.96458    -2.83556    2.43775     0.117274  -0.0790169 -0.0686166 
H  3.27469    -3.13007   -1.77362     0.0296103  0.170065   0.124879  
H  1.20745    -1.77813   -1.531       0.470608  -0.0815429  0.379672  
H -2.87047    -1.1249    -1.18121    -0.240339   0.519614   0.231868  
H -5.04195    -0.0482865 -0.86666     0.179728   0.442757  -0.0510208 
36
Energy=-232.89152197 Properties=species:S:1:pos:R:3:forces:R:3
C  1.24502  -1.92131   -4.90109   0.881349   0.134616   -0.255793 
N  0.87453  -2.5167    -3.65664  -0.722633   0.442315    0.362115 
C  0.996411 -3.93572   -3.48636   0.016037   0.0708084   0.558748 
C  0.254875 -1.71153   -2.72732  -0.556123  -0.586875    0.618931 
C  0.682035 -0.40128   -2.47725   0.322106  -0.434558   -0.734464 
C  0.06771   0.39057   -1.55695  -1.20232    0.239612    1.22775  
C -1.01206  -0.0765568 -0.779425 -0.233453  -1.02258    -0.556522 
C -1.88072   0.66092    0.155674  1.09112    1.16194     1.22972  
C -1.74963   0.606472   1.49269   1.05813   -0.453829   -1.18164  
C -2.25196   1.4399     2.55699  -1.75856    0.851853    0.192067 
C -1.88411   2.77908    2.77554   0.556527  -1.18731    -1.20019  
C -2.50587   3.51982    3.73456   0.13594    0.678452    0.45776  
C -3.52638   2.9755     4.4769   -0.0268336 -1.13152    -0.567004 
N -4.18429   3.78647    5.42379  -0.830852   0.818133    1.60659  
O -3.71798   3.86034    6.55308  -0.0294743 -0.159342   -0.765194 
O -5.19691   4.36818    5.07992   0.296052  -0.243167   -0.14274  
C -3.95772   1.65689    4.23361  -0.661454   1.13003     1.02886  
C -3.32604   0.902566   3.30231   0.697474  -0.370986   -0.834478 
C -1.39696  -1.407     -0.992997 -0.476002   0.247255    0.471476 
C -0.817248 -2.20361   -1.94824   0.257129  -0.107204   -0.166831 
H  2.29169  -1.56727   -4.81407  -0.156762   0.00977272 -0.387264 
H  0.619979 -1.04506   -5.18679   0.212572  -0.791923    0.232724 
H  1.21128  -2.72045   -5.64707  -0.0680977  0.39192    -0.230752 
H  0.779467 -4.18862   -2.44347  -0.0107153  0.0815997  -0.154923 
H  0.344863 -4.53795   -4.11787  -0.155935   0.0511078  -0.255517 
H  2.03068  -4.22353   -3.6611    0.199162  -0.10494    -0.211076 
H  1.50687   0.0311991 -3.03525  -0.0922213 -0.243975    0.0350153
H  0.46481   1.36847   -1.39225  -0.0351992  0.520165    0.0901005
H -2.52041   1.42265   -0.25743  -0.111213   0.170611   -0.206479 
H -1.11638  -0.145897   1.92983   0.423731  -0.495217   -0.196245 
H -1.12324   3.24997    2.14952  -0.194619  -0.330686    0.205523 
H -2.19061   4.54184    3.88352  -0.107855   0.0582073   0.123788 
H -4.83534   1.29698    4.76365   0.230771  -0.0159648  -0.0180097
H -3.68708  -0.101592   3.06495   0.231629   0.367361    0.158502 
H -2.22963  -1.77654   -0.372865  0.436635   0.0259415  -0.483635 
H -1.24604  -3.19353   -2.10436   0.383962   0.228373   -0.0509231
36
Energy=-233.151234662 Properties=species:S:1:pos:R:3:forces:R:3
C -5.31264    0.474613    3.83895  -0.5487      0.00824849  0.0416703
N -4.05059    1.14273     3.84225   0.351329   -0.166386   -0.034462 
C -3.76269    2.1005      4.87066   0.322369   -0.151556    0.202291 
C -3.20457    0.947101    2.77366   0.32138     0.752726    0.0888566
C -3.03564   -0.310477    2.1806   -0.487477   -0.0556065   0.231932 
C -2.19745   -0.499711    1.12561   0.703172    0.417413   -0.432927 
C -1.42632    0.553959    0.592866  0.134213   -0.260006   -0.0788491
C -0.523058   0.410597   -0.54457  -0.243185   -0.341414   -0.0892401
C -0.284929  -0.738625   -1.20057  -0.210588   -2.28859     0.454961 
C  0.566573  -1.14853    -2.30423   0.110941    2.29604    -0.422085 
C  0.874613  -2.40867    -2.84613  -1.18736     0.353472    1.62068  
C  1.6687    -2.51285    -3.94774   0.212002   -0.526885   -0.364247 
C  2.14981   -1.3826     -4.56406  -0.522031    0.862622    0.60492  
N  2.92717   -1.51798    -5.73218   0.801003   -0.156269   -1.62457  
O  2.35254   -1.76297    -6.78479   0.0858358   0.0831965   0.701321 
O  4.13516   -1.39599    -5.64333  -0.310765    0.0884988   0.19489  
C  1.80314   -0.106207   -4.07969   0.809786   -0.188135   -1.25545  
C  1.0382     0.00721711 -2.96732  -0.112012   -0.11263     0.0142488
C -1.55593    1.7965      1.2278    0.494726    0.276823   -0.770524 
C -2.42982    2.01379     2.26329  -0.0550012  -0.0376399   0.172964 
H -6.09336    1.15535     3.44461   0.0452575  -0.230299    0.135132 
H -5.63849    0.145802    4.85179   0.376476    0.0506121  -0.634516 
H -5.20003   -0.361968    3.14347  -0.556746    0.0531997   0.433017 
H -2.71139    2.00983     5.16252   0.0297416   0.0780134  -0.11623  
H -3.94784    3.14171     4.61066  -0.20418     0.127274   -0.148889 
H -4.34691    1.84165     5.75087  -0.164766    0.0740826   0.0137847
H -3.59436   -1.17183     2.53365   0.154747    0.145886    0.0665801
H -2.09048   -1.49091     0.741952  0.00940482 -0.3136     -0.269821 
H -0.0574851  1.30833    -0.915255  0.0272407   0.299047    0.316944 
H -0.738277  -1.64936    -0.84959  -0.580956   -0.145135    0.67042  
H  0.445827  -3.31423    -2.41178   0.184542    0.341895    0.0263454
H  1.89446   -3.49689    -4.3309    0.0794666   0.0381416  -0.13     
H  2.1123     0.76299    -4.65379   0.0669714  -0.123012    0.165513 
H  0.715971   0.990437   -2.61452   0.337839   -0.505844   -0.287385 
H -0.940128   2.61525     0.82173  -0.450254   -0.281819    0.352531 
H -2.52846    3.0351      2.63124  -0.0244242  -0.46236     0.150191 
36
Energy=-232.912431154 Properties=species:S:1:pos:R:3:forces:R:3
C  3.61947    2.97912  -0.541673   0.486428  -0.00392694 -0.248366  
N  2.86279    2.72982   0.643426  -0.348961  -0.106901    0.0981879 
C  3.44183    2.98473   1.93115    0.239502   0.468205    0.00197773
C  1.63655    2.11603   0.518961  -0.152788  -0.399119    0.710145  
C  0.745849   2.43853  -0.512738   0.647501   0.320772   -0.0102949 
C -0.465626   1.83053  -0.631248  -0.74211   -0.709945    0.663253  
C -0.905426   0.86604   0.298803   1.25533    0.0183494  -0.936471  
C -2.13373    0.102789  0.0469492 -1.10871   -0.789716    0.287493  
C -2.3388    -1.12534  -0.460391   1.98781    0.240649    0.565547  
C -3.47902   -2.00892  -0.58746   -1.87825    1.05614     0.224498  
C -3.76741   -3.15766   0.16998    1.53152    0.93575    -0.0380006 
C -4.96082   -3.79847   0.0281363 -0.117067  -0.618038    0.359904  
C -5.91244   -3.30748  -0.833333   0.136461   0.864631   -0.395206  
N -7.15883   -3.96021  -0.920304  -1.08812   -0.616996    0.0971687 
O -7.6238    -4.46171   0.0948279  0.412791   0.19418    -0.309986  
O -7.71462   -4.0052   -2.00248    0.132052   0.222154    0.0225115 
C -5.67391   -2.12202  -1.55567   -1.26053   -0.847799   -0.138821  
C -4.47882   -1.49388  -1.44361    0.670255   0.310839    0.277002  
C -0.0343239  0.590338  1.36135   -1.03865   -0.858154   -0.0840485 
C  1.20866    1.16157   1.47001    0.137759   0.362417   -0.0840572 
H  4.35288    2.16221  -0.693972  -0.0538371  0.232146   -0.0889422 
H  4.18904    3.93539  -0.506324  -0.569334  -0.474593   -0.0527628 
H  2.89694    2.95247  -1.36234    0.656399   0.24842    -0.0732866 
H  2.89733    3.803     2.41343   -0.121492  -0.00370178  0.160193  
H  3.4624     2.14436   2.6235     0.044892  -0.14562    -0.176703  
H  4.45624    3.34441   1.774      0.127864  -0.142453    0.0707234 
H  1.01155    3.17121  -1.2686    -0.0399712 -0.0171319   0.21779   
H -1.11008    2.14713  -1.42217   -0.327094  -0.0944175  -0.390654  
H -2.98301    0.631519  0.446027  -0.59394    0.0300368   0.0964639 
H -1.50622   -1.67387  -0.865477   0.919554   0.075623    0.0447472 
H -3.05185   -3.52317   0.909532  -0.112642   0.173463   -0.362601  
H -5.14488   -4.68454   0.617305  -0.204605  -0.0256645  -0.0545986 
H -6.48737   -1.70569  -2.14358    0.174479  -0.157988   -0.0071457 
H -4.30228   -0.543856 -1.95479   -0.0129798 -0.443564    0.160592  
H -0.386084  -0.150891  2.09709    0.384846   0.352847   -0.333424  
H  1.85144    0.81535   2.27942   -0.174362   0.349106   -0.272826  
36
Energy=-232.837300134 Properties=species:S:1:pos:R:3:forces:R:3
C -6.71612   -0.443804   1.61773    0.102074   0.364727    0.60961  
N -6.091     -0.177219   0.361286   0.364807   0.342608    0.389219 
C -6.92206    0.0152657 -0.792723   0.383012  -1.05958    -0.524927 
C -4.71732   -0.23523    0.286903   0.206583  -0.215525   -0.898179 
C -3.89606    0.300168   1.28723   -0.735458  -0.117643    0.122386 
C -2.5389     0.241957   1.20909    1.33902   -0.226896   -0.892831 
C -1.8839    -0.330698   0.0992701 -0.887602  -0.138885   -0.414851 
C -0.445505  -0.52943   -0.115617   1.25155    1.14517     0.738903 
C  0.416224   0.495199  -0.239346  -0.800867   1.54794     0.423537 
C  1.85764    0.653855  -0.300193   0.64833   -2.21659    -0.154928 
C  2.69405    1.5628     0.37117   -2.00494    0.0124987  -0.124205 
C  4.04862    1.45301    0.281295   0.552704   0.374256    0.242458 
C  4.6141     0.428726  -0.439724  -0.955421  -0.674709   -0.331668 
N  6.01826    0.308985  -0.473459   1.78908   -0.267115    0.152874 
O  6.59283   -0.0572437  0.543369  -0.546483   0.251274   -0.399659 
O  6.59974    0.583852  -1.50707   -0.359764  -0.109439    0.103099 
C  3.79914   -0.532889  -1.06829    1.6187     0.00203229 -0.0307872
C  2.45078   -0.415371  -1.00928   -0.480685   0.0977024   0.262301 
C -2.71038   -0.812006  -0.924994   0.759544  -0.377793   -0.118829 
C -4.08003   -0.801235  -0.840953  -0.317643   0.126113    0.0803852
H -5.95097   -0.365639   2.41576   -0.60833   -0.159091   -0.363433 
H -7.17806   -1.45395    1.69738    0.0661452  0.553468   -0.252546 
H -7.44355    0.361122   1.75623   -0.345602  -0.353209    0.421459 
H -7.20482   -0.978767  -1.15409   -0.426325  -0.102501   -0.305785 
H -7.83638    0.586552  -0.638902   0.210505   0.102064    0.470892 
H -6.34169    0.475562  -1.5892     0.0390842  0.207472    0.0548309
H -4.32482    0.757622   2.17359   -0.0108874 -0.00649628 -0.224707 
H -1.97181    0.698934   1.99055    0.41194    0.0342622   0.328751 
H -0.0383485 -1.52293   -0.030376  -0.169039  -0.32337    -0.032418 
H  0.0340957  1.49746   -0.326512  -0.956984   0.358968    0.289937 
H  2.26425    2.34158    1.00467    0.0200898 -0.239698   -0.323583 
H  4.66123    2.175      0.800489   0.14888   -0.067836   -0.0219854
H  4.28008   -1.38671   -1.53773   -0.0850989  0.207771   -0.0571583
H  1.80808   -1.18511   -1.44455    0.305576   0.420081    0.0792874
H -2.19743   -1.24381   -1.79958   -0.478091   0.153185    0.397574 
H -4.63633   -1.28196   -1.6457    -0.0483988  0.354774    0.304974 
36
Energy=-232.908524224 Properties=species:S:1:pos:R:3:forces:R:3
C -5.82915   0.963089  -2.9581    -0.644056     0.550839    0.094766 
N -5.41203  -0.308379  -2.41364   -3.83862     -0.20402    -0.655454 
C -5.76641  -1.32272   -3.36921   -0.326768    -0.812563   -0.783407 
C -4.28633  -0.420609  -1.65187    1.51152      0.839317    0.0713136
C -3.00069  -0.283469  -2.22655   -0.922426    -0.739372    0.561995 
C -1.88464  -0.185214  -1.45965    0.369277    -0.407526    0.69433  
C -1.97438  -0.235624  -0.0516894  0.314656     0.350148   -0.425591 
C -0.879386 -0.0507854  0.873318   0.806552    -0.171158   -0.48226  
C  0.401176  0.209294   0.524815  -0.437772    -0.423296    0.475615 
C  1.52831   0.306648   1.41494    0.122703     0.119379   -0.184351 
C  1.39241   0.266152   2.78925    0.00516474  -0.402515    1.49597  
C  2.49301   0.424623   3.63437   -2.32288     -0.344397   -0.152651 
C  3.7021    0.677763   3.09109    1.11613      0.00827984 -0.269987 
N  4.78637   0.916372   3.94997    1.26864      0.611784    0.477336 
O  4.61357   0.769402   5.14696    0.0921724   -0.0550399  -0.0543633
O  5.84207   1.30785    3.46087   -0.471787    -0.291684    0.190519 
C  3.90446   0.658295   1.72454   -0.318612     0.293061   -0.497118 
C  2.8311    0.473923   0.898095  -0.410367    -0.0733036  -0.0560001
C -3.23672  -0.419644   0.474172  -0.550329     0.0942339   1.10045  
C -4.39042  -0.473993  -0.275478   0.272613     0.0601261  -0.175639 
H -5.65444   1.77865   -2.30054    0.184162     0.58605     1.02997  
H -6.89964   1.10758   -3.32193    1.14981     -0.942413    0.681667 
H -5.17588   1.10639   -3.76906    0.665703     0.808843   -1.77096  
H -6.33972  -2.14492   -2.92255    0.000194222  0.103435    0.257847 
H -6.40815  -0.958342  -4.23157    0.989952    -0.15976     1.03882  
H -4.85166  -1.76434   -3.74278    0.245227    -0.326181   -0.605691 
H -2.89604  -0.38789   -3.27454   -0.0111092    0.270668   -0.851812 
H -0.954507 -0.176328  -1.98286    0.57809      0.264264    0.0724671
H -1.08489  -0.187976   1.91839   -0.344367     0.0234795   0.149929 
H  0.65068   0.288666  -0.49798    0.154616     0.165445   -0.93471  
H  0.445673  0.0216323  3.28186    0.307523     0.305662   -0.405631 
H  2.35626   0.381118   4.69386    0.0407486    0.0130772   0.347487 
H  4.86915   0.884406   1.33742    0.547517    -0.0821987  -0.196846 
H  2.97589   0.432624  -0.163501   0.0171867    0.0963168  -0.282607 
H -3.33529  -0.457477   1.55525    0.0199737   -0.0463406  -0.0472019
H -5.35568  -0.535343   0.186259  -0.181041    -0.0826392   0.0918039
36
Energy=-232.459395587 Properties=species:S:1:pos:R:3:forces:R:3
C -5.38666   -0.163246  3.64702  -0.107255   0.28181     0.775277  
N -5.22689   -1.04729   2.51557  -2.99375   -1.68129     2.36468   
C -6.54206   -1.2985    1.99134  -1.11197   -0.161617   -0.574335  
C -4.14413   -0.96824   1.69006   1.09624    1.36558    -0.484498  
C -3.97288    0.130926  0.815741 -0.270104  -1.24547     0.258367  
C -2.8107     0.33146   0.143055  0.50313   -0.499257   -0.388108  
C -1.73438   -0.570986  0.284652 -0.443321   1.07908    -0.253377  
C -0.436693  -0.354989 -0.317878  0.766398   0.50421    -0.748639  
C  0.0300233  0.76769  -0.910079 -0.20337    0.0473921   0.642459  
C  1.33348    1.12658  -1.4609    0.426598  -1.70775     0.173752  
C  1.44322    1.70579  -2.71043  -0.0275342  1.0454     -0.798759  
C  2.67182    1.78676  -3.36968  -1.93784    0.618562    0.041528  
C  3.76002    1.23581  -2.79226   0.648318  -0.327561    0.334815  
N  4.96161    1.23041  -3.51844   1.9123     0.494312   -0.484746  
O  5.58951    0.189698 -3.60149  -0.28885    0.132312    0.0859517 
O  5.35668    2.29847  -3.97686  -0.499347  -0.626262    0.0720586 
C  3.71842    0.708658 -1.51586  -0.188273  -0.357065    0.042877  
C  2.52049    0.656219 -0.859113 -0.522188   0.106417    0.0139636 
C -1.9522    -1.65815   1.10595   0.891427  -0.810391    0.314158  
C -3.10091   -1.86161   1.83739  -0.0573322  0.341317   -0.16732   
H -4.60749   -0.265535  4.36151   0.956081  -0.439999    0.685303  
H -6.34696   -0.174707  4.26095   1.05983   -0.553618   -1.26751   
H -5.26579    0.793698  3.22918  -0.147281   2.08063    -0.112754  
H -6.8227    -2.3582    2.04128   0.198647  -0.122802    0.110346  
H -7.37888   -0.7525    2.52975   1.14348   -0.364993   -0.750712  
H -6.53987   -1.0389    0.940652 -0.427262   0.198561   -0.475225  
H -4.81057    0.735233  0.585042 -0.615224   0.654255    0.129662  
H -2.80768    1.13396  -0.560482  0.436833   0.402453   -0.254379  
H  0.19933   -1.22006  -0.336962  0.306863  -0.28814     0.205401  
H -0.592847   1.61842  -0.964458 -1.04848    0.715056    0.00469231
H  0.604047   2.20563  -3.20512   0.0880631 -0.520121    0.304751  
H  2.72524    2.24745  -4.33301   0.0692402  0.119934   -0.32311   
H  4.59428    0.26477  -1.10667   0.496954  -0.0843403   0.313376  
H  2.47653    0.271864  0.140882 -0.0602154 -0.203332    0.191237  
H -1.13888   -2.36619   1.23658  -0.0219961  0.00575744 -0.0560294 
H -3.18933   -2.67897   2.52501  -0.0288067 -0.199028    0.0748443 
36
Energy=-232.345895001 Properties=species:S:1:pos:R:3:forces:R:3
C -5.18216   -1.64196   -3.55681   0.587923   -1.14189    0.678291 
N -4.10938   -0.707118  -3.8124   -0.504758   -0.625414  -1.30697  
C -4.57474    0.320492  -4.70431   0.0253082   1.35764    0.107789 
C -3.22686   -0.411413  -2.8155    0.204051    0.316409   2.06534  
C -3.6288     0.33838   -1.68493   0.819615   -0.240888  -1.19348  
C -2.83051    0.465269  -0.594061  1.45867     0.261345   0.762209 
C -1.5551    -0.139182  -0.56361   0.413812   -1.3588    -0.528999 
C -0.503864  -0.37306    0.443058 -0.768642    2.60372    1.99962  
C -0.210862   0.691423   1.22406  -0.203983   -0.281071   0.928347 
C  0.573858   0.818364   2.45012   0.761561   -1.44142   -0.660258 
C  1.35472    1.9291     2.70579   0.225238    1.27217    0.50347  
C  2.324      1.92146    3.71132  -0.989892    1.17288   -1.55211  
C  2.53474    0.783989   4.40621   0.363797   -0.795247   0.538542 
N  3.58363    0.744384   5.3387    0.973812    0.522263   1.14289  
O  3.50732   -0.0626329  6.24816   0.123313   -0.122218  -0.154014 
O  4.48757    1.56893    5.23864  -0.480265   -0.497215  -0.100153 
C  1.73518   -0.330159   4.23837  -0.275122   -0.222674  -0.330597 
C  0.766872  -0.31182    3.27341  -0.202837    0.184016  -0.216407 
C -1.17447   -0.821     -1.70122   0.330261   -0.914512  -0.91305  
C -1.98054   -1.00692   -2.80195  -0.148735    0.251767   0.0455761
H -6.04811   -1.20621   -3.12285  -0.923086    0.801792   0.805128 
H -5.00376   -2.59383   -2.95572   0.614091    1.36998   -0.728781 
H -5.4578    -1.90868   -4.53549  -0.618786   -0.973321  -1.30141  
H -5.61565    0.601709  -4.50027  -0.156235    0.0871689  0.146892 
H -3.99852    1.29754   -4.66425  -0.252703   -1.37128    0.0497833
H -4.56472   -0.0799968 -5.70972   0.186832    0.0842508 -0.443486 
H -4.51401    0.915537  -1.74337  -0.851804    0.135745   0.0403645
H -3.18036    1.12311    0.17002   0.0451731   0.0425384  0.745984 
H  0.0208294 -1.28814    0.644463 -0.31648    -0.314668  -0.508996 
H -0.661728   1.62301    1.01541  -0.612684    0.846255  -0.573592 
H  1.19775    2.8893     2.20365   0.00436313 -0.578331  -0.143307 
H  2.90746    2.79948    3.88951   0.250625    0.230438   0.0951625
H  1.94953   -1.21336    4.7912   -0.00423927 -0.409356   0.426062 
H  0.123018  -1.15988    3.14733  -0.0726949  -0.245006  -0.143308 
H -0.199501  -1.29987   -1.70321  -0.0850449   0.0477651 -0.0585869
H -1.66885   -1.61482   -3.6278    0.0795442  -0.0548355 -0.223945 
36
Energy=-231.823935188 Properties=species:S:1:pos:R:3:forces:R:3
C -4.55271   4.00842  -1.55717   -0.0766455  0.747725   -0.0343356 
N -5.0849    2.74375  -1.10494   -2.73637    1.90948     0.193091  
C -6.29884   2.4896   -1.83279   -0.547743  -1.16763    -0.992247  
C -4.26921   1.71329  -0.740385   1.81425   -0.550242   -0.431099  
C -3.5074    1.01081  -1.70376   -1.26218    0.0606451   0.810686  
C -2.54137   0.12803  -1.34203   -0.323965  -0.471045    0.576627  
C -2.27879  -0.130278  0.0207926  2.12956    1.40673    -2.0631    
C -0.927837 -0.785653  0.234366  -0.184868  -0.754059    1.65584   
C  0.379069 -0.444378  0.301176  -1.75227    0.727207   -0.0115549 
C  1.55907  -1.1148    0.833326  -0.733963  -1.66324     0.169579  
C  2.60038  -1.45454  -0.0087561  1.22161    0.221169   -0.620492  
C  3.61123  -2.32757   0.399461  -0.700635   1.38424    -1.56851   
C  3.5327   -2.89049   1.62342    0.0432434 -0.503872    0.808223  
N  4.49089  -3.85256   1.98065    1.48464   -0.550727    0.452069  
O  4.32902  -4.4701    3.01828   -0.0545725 -0.0695843  -0.17584   
O  5.48378  -3.9724    1.26875   -0.62962   -0.0700207   0.275633  
C  2.55253  -2.531     2.52832   -0.436631   0.071558   -0.0445697 
C  1.57949  -1.65364   2.13778   -0.300811   0.397838   -0.391419  
C -3.07289   0.53406   0.932919   0.863312  -0.463968    1.30963   
C -4.02581   1.46962   0.597341  -0.0209337 -0.293858   -0.520807  
H -3.84477   4.42429  -0.883431   0.593007   0.205861    1.03748   
H -5.2526    4.87119  -1.81209    0.270085  -1.59057     0.553677  
H -4.00839   3.75085  -2.41875    0.970675   0.312218   -1.83097   
H -6.37812   3.11551  -2.73065    0.149121  -0.10155    -0.00139551
H -6.42421   1.42644  -2.20995    0.233137   0.93408     0.721975  
H -7.13396   2.76471  -1.20174   -0.48505   -0.217053    0.175062  
H -3.7837    1.08052  -2.72304   -0.0601587  0.39201    -0.828658  
H -2.08394  -0.419118 -2.13598    0.670633  -0.236295   -0.100982  
H -1.18995  -1.78326   0.533218   0.411335  -0.855173    0.389257  
H  0.681234  0.506973 -0.0427559 -0.0666954  1.28754    -0.48953   
H  2.737    -0.995722 -0.993429  -0.468657  -0.228125    0.325857  
H  4.40757  -2.56534  -0.27315    0.261535  -0.160175   -0.171879  
H  2.51432  -3.01515   3.47476    0.0795772 -0.108858    0.567147  
H  0.825993 -1.34688   2.83621   -0.298652  -0.0219644   0.0966291 
H -2.88923   0.35736   1.98882    0.0668175  0.0102312  -0.00616747
H -4.55947   2.01891   1.34714   -0.122118   0.00949563  0.165092  
36
Energy=-231.62184511 Properties=species:S:1:pos:R:3:forces:R:3
C  1.94075    1.7215     4.17501   -0.972346   0.803882  -0.530775  
N  1.36464    0.400049   4.06547    2.37835    0.178191   2.54192   
C  1.2755    -0.133161   5.39803   -0.838232  -1.34468    0.66964   
C  0.405018   0.125297   3.13609   -1.56507    0.870229  -0.883336  
C -0.886241   0.695864   3.23109    0.795612  -1.33091    0.13383   
C -1.78245    0.602667   2.21546   -0.547852  -0.600844  -0.908774  
C -1.45412   -0.0892814  1.02956    0.440913   2.99258   -3.10174   
C -1.92296    0.407313  -0.447566  -0.855912  -2.73387    2.54047   
C -1.56972   -0.205095  -1.60044    0.13473    0.61026    0.715396  
C -2.29581   -0.248263  -2.84339   -0.0529778  0.435463  -0.296687  
C -3.391      0.567244  -3.054     -0.899662   0.998125  -0.473301  
C -4.15007    0.478865  -4.22304    0.0463     0.788695   1.77202   
C -3.83459   -0.46299   -5.13655    0.360852  -0.772972  -0.419909  
N -4.65372   -0.623018  -6.2654    -1.63528    0.02319   -1.52994   
O -4.22325   -0.22713   -7.33413    0.0884257 -0.272326   0.216891  
O -5.78026   -1.08836   -6.11922    0.930864   0.288868   0.143893  
C -2.70955   -1.25442   -5.0072     0.0213349 -0.20195    0.340679  
C -1.95006   -1.1469    -3.87551    0.263397   0.346673   0.660255  
C -0.205731  -0.675667   0.989666   0.695973  -0.659876  -0.67366   
C  0.740495  -0.557181   1.98292   -0.406985  -0.244031   0.311674  
H  2.86957    1.71331    4.69007    0.768541  -0.393106   0.596038  
H  1.36949    2.60158    4.62036   -0.121581  -1.1265    -0.350147  
H  2.17247    1.9427     3.17385    0.287676   0.972345  -1.4665    
H  0.309093   0.0849094  5.86997   -0.229704   0.0324593  0.106114  
H  1.39031   -1.25923    5.48207    0.0920298  1.12606   -0.438814  
H  2.02244    0.366155   6.00144    0.205474  -0.352095   0.145766  
H -1.20255    1.09156    4.16033   -0.0600777  0.606969   0.626368  
H -2.75905    0.984334   2.41432   -0.505977   0.396363  -0.402893  
H -2.86893    0.915386  -0.432166  -0.149935   0.301487   0.219051  
H -0.620297  -0.661404  -1.67137    0.733826  -0.822969   0.122648  
H -3.66563    1.37555   -2.36845    0.220904  -0.524717  -0.112908  
H -4.98779    1.12902   -4.35954   -0.301274   0.184837  -0.0790391 
H -2.50955   -1.9994    -5.73975    0.2721    -0.27696   -0.446287  
H -1.06105   -1.73721   -3.77139    0.173994  -0.240714   0.0808181 
H  0.0747738 -1.21061    0.0868729  0.0491537  0.0940171  0.167989  
H  1.72603   -0.962562   1.86846    0.182409  -0.152169   0.00323756
36
Energy=-231.752240153 Properties=species:S:1:pos:R:3:forces:R:3
C -4.73105   4.51041   0.0161266 -0.497992    -0.746432   0.258522  
N -3.37917   4.37615   0.509641  -1.07436      3.56751    0.197904  
C -3.27351   5.25675   1.64149    1.05213      0.6879     0.734807  
C -2.72209   3.18142   0.478608  -0.406066    -1.95536    0.26516   
C -3.12829   2.1046    1.30163    1.02355      1.14492   -0.473434  
C -2.62532   0.854143  1.13805    1.26228     -1.33643   -0.465868  
C -1.6587    0.593712  0.142686  -0.46563      0.364311  -2.2896    
C -1.07992  -0.571167 -0.646072   0.301054    -1.39026    3.48694   
C -0.129525 -1.22536   0.0594205 -0.898803    -0.944938  -0.174758  
C  0.326999 -2.59375  -0.167079   0.807599     0.738115  -1.57199   
C  0.745436 -3.50937   0.779179  -0.09279     -0.587963   1.01347   
C  1.40537  -4.6845    0.412847  -0.928528     1.22815    1.60488   
C  1.68606  -4.89655  -0.889987   0.103795    -0.445274  -0.958222  
N  2.42107  -6.04053  -1.23832    1.02818     -0.844471  -0.820648  
O  2.76963  -6.79396  -0.346652  -0.0894904   -0.0253963 -0.123591  
O  2.71941  -6.20307  -2.41797   -0.244307     0.0271312  0.560664  
C  1.22866  -4.0488   -1.88039   -0.0818815    0.552713  -0.159294  
C  0.556976 -2.91304  -1.52264   -0.186298    -0.297545   0.15871   
C -1.24854   1.67564  -0.609049   0.307645     1.03431   -0.718534  
C -1.77506   2.94311  -0.498366  -0.0142284    0.140311   0.390212  
H -4.83295   5.33371  -0.647082   0.197882     1.09672   -0.471077  
H -5.62518   4.59087   0.718434   1.29914     -0.306796  -0.055777  
H -4.84588   3.65071  -0.577728  -0.759987    -1.28736   -0.91369   
H -2.32338   5.14571   2.1792     0.0388812   -0.132882  -0.267853  
H -3.33928   6.36315   1.39691   -0.193214    -1.28761   -0.124065  
H -4.04895   4.9812    2.34442   -0.450459     0.355564   0.564083  
H -3.73967   2.30633   2.14166   -0.729502     0.126969   0.407649  
H -2.92316   0.129561  1.86279   -0.144638    -0.743625  -0.00370539
H -1.41467  -1.02793  -1.55851   -0.694814     0.536627   0.00714252
H  0.267272 -0.776311  0.928658   0.0609621    0.332638   1.0044    
H  0.506866 -3.40961   1.84309    0.166395     0.366257  -0.447313  
H  1.71037  -5.37676   1.16839    0.128901    -0.243411   0.186603  
H  1.49097  -4.24136  -2.89317    0.000310781 -0.20854   -0.551267  
H  0.175226 -2.25771  -2.28057    0.128757     0.185099  -0.182499  
H -0.508773  1.50267  -1.38539   -0.060762     0.0896434  0.0209404 
H -1.48103   3.73139  -1.16234    0.106287     0.209414  -0.0889095 
36
Energy=-231.70001896 Properties=species:S:1:pos:R:3:forces:R:3
C -5.99229   2.10267    1.13791   0.928843  -0.689441   1.10394   
N -5.7986    1.51141   -0.167237 -1.29319    0.281538   0.446371  
C -6.65747   2.16822   -1.11538   0.224417   0.695655  -1.16571   
C -4.55361   1.09378   -0.535594  2.06973    0.450614   0.0795852 
C -3.51598   2.0237    -0.781552 -1.00454   -0.920361  -0.648939  
C -2.22787   1.62677   -0.944642  0.202844  -0.627692  -0.635772  
C -1.88612   0.258108  -0.890639  1.66684    1.53221    3.04492   
C -0.396833  0.0307144 -0.467651 -0.834132  -1.56123   -1.7648    
C  0.281795 -0.500781   0.574421 -1.27733   -0.334805  -0.377068  
C  1.56977  -1.18761    0.648977  0.348926   1.32005   -1.57098   
C  2.39452  -1.08886    1.75301   0.397354  -0.33533    1.25629   
C  3.73235  -1.4864     1.69988  -1.64251    0.563644   1.25938   
C  4.23755  -1.92288    0.527118  0.440321  -0.282538  -0.717063  
N  5.60995  -2.21211    0.4629    1.50391   -1.05295   -0.00141637
O  6.2077   -1.97197   -0.571147 -0.193123   0.0760885  0.123879  
O  6.12583  -2.76207    1.43162  -0.323837   0.555103  -0.372528  
C  3.43958  -2.10697   -0.585603 -0.226116   0.30941   -0.227761  
C  2.1227   -1.74482   -0.524122 -0.328373   0.0684941  0.222796  
C -2.92869  -0.625151  -0.698739  0.751446  -1.3201     0.376401  
C -4.23556  -0.249406  -0.482348  0.118955   0.433058  -0.471781  
H -6.02636   3.16422    1.13291   0.30388    1.356     -0.233509  
H -5.31661   1.83796    2.01687  -0.471046  -0.266845  -1.57242   
H -6.97052   1.78759    1.35862  -1.44138   -0.420576   1.00225   
H -6.93949   3.17592   -0.784907  0.108857   0.0786669  0.0203778 
H -6.21473   2.31694   -2.14985  -0.291453  -0.55252    1.13701   
H -7.57969   1.60541   -1.17937  -0.311116  -0.226702  -0.34262   
H -3.76952   3.03411   -0.968413 -0.256795   0.839991   0.232533  
H -1.5321    2.38936   -1.21542   0.706443   0.125005   0.196312  
H  0.124091  0.10849   -1.4035    0.819219   0.0486838 -0.361587  
H -0.177793 -0.535922   1.52427  -0.893957   0.0427493  0.942511  
H  2.02774  -0.783533   2.73841  -0.0668607  0.198583  -0.570339  
H  4.34312  -1.40415    2.57355   0.262521   0.0272087  0.235977  
H  3.88254  -2.4325    -1.49633   0.194462  -0.343178  -0.443708  
H  1.48543  -1.90371   -1.37164  -0.127873   0.0779413 -0.222778  
H -2.69336  -1.68438   -0.648456  0.0585848  0.0216792  0.0840634 
H -4.99528  -0.970718  -0.255981 -0.123923  -0.168099  -0.0638196 
36
Energy=-231.633869867 Properties=species:S:1:pos:R:3:forces:R:3
C  2.39823    2.24277    3.76659  -1.20445     0.323569   0.6135    
N  2.25543    2.54316    2.35993   0.630761    1.42656    1.06631   
C  3.52798    2.94216    1.82192   0.858384   -0.544746  -1.12298   
C  1.37996    1.82153    1.60303  -0.862163   -1.86564   -0.281537  
C  1.63407    0.46566    1.28846  -0.17178     1.57078   -0.429587  
C  0.687072  -0.32266    0.718276 -1.51457    -0.422719  -0.989226  
C -0.586424   0.198728   0.40315  -1.56395     0.484741   1.82534   
C -2.03086   -0.274819   0.178354  1.79853    -2.07971   -2.73543   
C -2.27277   -0.508167  -1.13159  -0.111717    0.234609   0.474026  
C -3.38422   -1.16272   -1.77881  -0.869165   -0.313786   0.22149   
C -4.66114   -0.964351  -1.28996  -1.3         0.303747   0.207888  
C -5.7538    -1.66771   -1.80186   0.522071    1.39518    1.24725   
C -5.54202   -2.59908   -2.75518   0.177254   -0.494554  -0.512187  
N -6.63656   -3.36978   -3.17843  -1.49392    -0.774545  -1.35737   
O -6.56105   -4.58353   -3.1053    0.151909    0.338157   0.105728  
O -7.59452   -2.77886   -3.66846   0.532348   -0.225599   0.593812  
C -4.29814   -2.78573   -3.32677   0.282728   -0.235953   0.373206  
C -3.23395   -2.0755    -2.84494   0.395845    0.708194   0.405936  
C -0.784224   1.53647    0.677424 -0.210728    1.20629    0.238904  
C  0.139339   2.34715    1.29853   0.339778   -0.097705  -0.182335  
H  2.73008    1.25559    3.9749    0.232076   -1.42298   -0.0175291 
H  1.53315    2.41665    4.48811   0.559476    0.107981  -1.43888   
H  3.19424    2.87366    4.03734   0.768067    0.986821   1.0395    
H  4.36505    2.48337    2.36325   0.0588627  -0.186265  -0.0797658 
H  3.70306    2.66892    0.734283 -0.628788    0.385522   1.10952   
H  3.63108    4.01043    1.96162   0.0896605   0.442526  -0.282049  
H  2.62128    0.0959678  1.38267   0.684151   -0.333279   0.39171   
H  1         -1.30303    0.435557 -0.320587   -0.687874  -0.0159993 
H -2.76028   -0.629184   0.882344  0.480934    0.138228   0.598581  
H -1.60877   -0.120397  -1.85506   1.18101     0.0867969 -0.507252  
H -4.89655   -0.192855  -0.549594  0.427102   -0.393021  -0.158915  
H -6.73077   -1.4865    -1.40717  -0.358212    0.0163032  0.0890661 
H -4.17046   -3.54566   -4.06014   0.0838038  -0.267978  -0.509153  
H -2.26731   -2.19197   -3.29405   0.282477   -0.0949077 -0.0364869 
H -1.75693    1.96262    0.44916   0.0801633   0.0440239  0.0520127 
H -0.0930718  3.35909    1.56436  -0.00735849  0.241224   0.00290491
36
Energy=-232.246862089 Properties=species:S:1:pos:R:3:forces:R:3
C -6.17011  -0.862396    2.52124   -0.689071  -0.202436    -0.431303 
N -5.38801   0.350867    2.46181   -3.04014    0.743309     0.693232 
C -5.56237   1.06774     3.69614    0.456396   0.203886     0.961908 
C -4.19249   0.38333     1.80623    1.45573   -1.0842      -0.431281 
C -3.05836  -0.284897    2.32502   -0.797542   1.24945     -0.392071 
C -1.92545  -0.438486    1.5927     1.20143    0.54533     -1.06803  
C -1.83957   0.0856553   0.284711  -1.20352   -0.26647     -1.17161  
C -0.921993 -0.0132355  -0.872973   2.48709   -0.506506     2.28478  
C  0.377378  0.212327   -0.573484  -0.719424  -0.356204    -1.15109  
C  1.47164   0.106663   -1.50376    0.649131   0.526522     0.0124003
C  1.44482  -0.670974   -2.64543   -0.328248  -0.344839    -1.16624  
C  2.55988  -0.777671   -3.47965   -1.90299   -0.498894     0.285512 
C  3.70126  -0.149853   -3.1272     0.586099   0.36776      0.251152 
N  4.8399   -0.357569   -3.92186    1.66457    0.492671    -1.3288   
O  5.84288  -0.811944   -3.40053   -0.390555   0.0718776    0.0309898
O  4.78761  -0.00384375 -5.09623   -0.198616  -0.445094     0.676743 
C  3.75994   0.695156   -2.03573    0.0529493 -0.27255      0.455285 
C  2.65859   0.821976   -1.23569   -0.439669  -0.196398     0.0264133
C -2.94485   0.774059   -0.171755  -1.11132    0.425491    -0.595219 
C -4.12319   0.904002    0.528644   0.135631   0.00534178   0.268655 
H -5.84862  -1.61265     1.84167    0.489887  -0.434915    -0.971287 
H -7.30157  -0.817953    2.39074    1.27614    0.751564     0.0910265
H -5.95639  -1.23644     3.48007   -0.249467  -1.13534      1.55137  
H -6.53085   0.852861    4.16525    0.155391  -0.0785778   -0.378254 
H -4.79455   0.833537    4.49856   -0.382323   0.233253    -0.732797 
H -5.56474   2.12763     3.47712    0.310855   0.369691     0.138212 
H -3.04959  -0.557205    3.34771   -0.158103  -0.515026     0.668063 
H -1.09393  -0.874826    2.0998     0.570259  -0.450216    -0.186035 
H -1.15119  -0.288157   -1.88545   -0.724515   0.0370101    0.214644 
H  0.632473  0.544148    0.395786   0.223334   0.209237     0.841961 
H  0.535298 -1.16575    -3.00142    0.33954    0.0871954    0.483284 
H  2.50528  -1.3819     -4.36001    0.0337304 -0.197354    -0.294373 
H  4.68548   1.15337    -1.78071    0.433977   0.405197     0.0593202
H  2.68115   1.49204    -0.398936   0.0316732  0.0947845    0.25448  
H -2.9076    1.18401    -1.17696   -0.046451   0.000273553  0.0977034
H -4.98195   1.37781     0.0965087 -0.17186    0.165177    -0.0487514
36
Energy=-232.155650753 Properties=species:S:1:pos:R:3:forces:R:3
C -3.04014    1.65004   5.1041   -1.11707     0.0821013 -0.120609  
N -2.29665    2.42066   4.13412  -1.26232     1.82116    1.85627   
C -1.41668    3.31535   4.83631   0.83722     1.06547   -0.481061  
C -1.93503    1.87112   2.93941   0.420211   -1.55564   -0.859045  
C -0.936317   0.871308  2.86954  -0.563222    1.38117   -0.255009  
C -0.709757   0.169509  1.72958   0.183504   -0.109343  -1.62227   
C -1.46048    0.432706  0.563352 -1.47146     0.0894512 -0.00636827
C -1.63016   -0.188955 -0.761668  2.93934    -1.18257    0.0756856 
C -0.484392  -0.575902 -1.367    -0.591866    0.15668   -0.351945  
C -0.32696   -1.21848  -2.6462    0.00124452 -0.256275  -0.312942  
C -1.38488   -1.30696  -3.53041  -0.872382    0.177233  -1.04016   
C -1.26708   -1.99601  -4.73953  -1.26485     0.917721   1.25707   
C -0.110474  -2.63318  -5.01775   0.621478   -0.228555  -0.0737732 
N -0.0482919 -3.39663  -6.19417   0.933452   -1.05986   -1.83064   
O -0.675537  -4.43949  -6.25101  -0.0633725   0.496858   0.145557  
O  0.687391  -2.99866  -7.09272  -0.459325   -0.133733   0.63055   
C  0.998665  -2.51745  -4.20215  -0.0148226  -0.11062    0.277459  
C  0.891138  -1.81804  -3.03238  -0.360759    0.464982   0.431291  
C -2.39161    1.44715   0.65173  -1.1049      0.708114   0.0259189 
C -2.67644    2.14205   1.80582   0.29274    -0.0539599  0.0672701 
H -3.24496    0.653324  4.79969  -0.238905   -0.895985  -0.788524  
H -4.03366    2.04208   5.50211   1.11107     0.221005  -0.789855  
H -2.36471    1.56972   5.90553   0.329532   -0.555025   1.71391   
H -0.36504    3.17716   4.55494   0.0239052  -0.0633334 -0.216416  
H -1.61619    4.42082   4.6738   -0.179134   -1.11089    0.120753  
H -1.47873    3.07379   5.88946   0.134516    0.591142   0.292265  
H -0.269097   0.758307  3.68329   0.256711   -0.309472   0.776675  
H  0.122511  -0.49833   1.74672   0.163213   -0.658648  -0.301303  
H -2.55009   -0.39449  -1.27617  -0.342524    0.296143   0.578854  
H  0.441173  -0.335286 -0.919682  0.787306    0.0804613  0.713354  
H -2.32917   -0.774683 -3.37624   0.461832   -0.280674   0.191427  
H -2.10197   -2.04042  -5.40593  -0.262186   -0.0535068 -0.242309  
H  1.88398   -3.05382  -4.44739   0.556129   -0.100837  -0.186515  
H  1.74939   -1.69942  -2.40073   0.185072   -0.0761549  0.226391  
H -2.98667    1.66768  -0.22983   0.0407631   0.0332132  0.0943702 
H -3.4669     2.86486   1.84341  -0.110137    0.212179   0.00367461
36
Energy=-233.508026785 Properties=species:S:1:pos:R:3:forces:R:3
C  1.31328    5.18208   2.49333    1.00275     0.592732   -0.0594726
N  2.38026    4.43886   1.83546   -1.12288     0.0602181   0.427323 
C  3.61067    5.06383   1.48579    0.387668   -0.0322867  -0.877172 
C  2.09784    3.23378   1.26342   -0.474247   -1.52519    -0.14204  
C  1.41714    2.2106    2.01731    0.613811    0.881784   -0.197085 
C  1.20563    0.967194  1.47838   -0.421348   -0.151833    0.434395 
C  1.67219    0.634802  0.200481  -0.494059   -0.814959   -0.233966 
C  1.4213    -0.630215 -0.470707   0.113994   -0.343537    0.697103 
C  0.610599  -1.64193  -0.0718338 -0.278157    0.826514    0.673094 
C  0.397032  -2.86856  -0.771223   0.759815   -0.513215   -0.563004 
C  1.16571   -3.26934  -1.89695   -1.53081    -1.26416     0.220428 
C  0.777427  -4.41062  -2.60074   -0.327043    0.352529    0.289499 
C -0.335029  -5.15905  -2.19076   -0.567146   -0.0281876   0.530341 
N -0.801205  -6.28085  -2.95993    0.773092    0.33123    -0.768883 
O -0.362062  -6.43201  -4.09234    0.142519    0.320971    0.253909 
O -1.59977   -7.03619  -2.46862   -0.596939   -0.285834    0.62965  
C -1.05638   -4.82279  -1.01392    0.566749   -0.225585   -0.701258 
C -0.612223  -3.72999  -0.316856  -0.92429     0.518699    0.420797 
C  2.37194    1.60037  -0.512548  -0.209147    0.500743   -0.438307 
C  2.51049    2.89481  -0.0519556 -0.00892072 -0.66365     0.673113 
H  1.18785    6.13242   1.96438   -0.183347    0.0478558  -0.246126 
H  1.59925    5.4951    3.50762   -0.148024   -0.485793    0.037503 
H  0.376955   4.64289   2.45926    0.0576302  -0.144435    0.176471 
H  3.93719    4.51075   0.576873   0.350227    0.856762    0.654817 
H  3.50063    6.14154   1.24985    0.120845   -0.537376    0.246461 
H  4.35959    4.87972   2.27143   -0.121576    0.405583   -0.084114 
H  1.14772    2.38492   3.0714     0.0686369   0.126478   -0.76962  
H  0.65927    0.248981  2.10157    0.339485    0.140038   -0.44425  
H  2.0132    -0.80523  -1.35693    0.00342222  0.179149   -0.112644 
H -0.0431368 -1.51084   0.811614   0.53838     0.00718188 -0.49952  
H  2.00944   -2.74474  -2.24803    0.559351    0.581458   -0.142775 
H  1.27513   -4.69192  -3.52182    0.0142314  -0.0665804   0.217535 
H -1.9498    -5.36754  -0.686504   0.647532    0.0726569  -0.31582  
H -1.19147   -3.4227    0.564324   0.358156   -0.117748   -0.315734 
H  2.69954    1.34458  -1.52032    0.0153633   0.182353    0.260451 
H  2.99249    3.5877   -0.719653  -0.0257217   0.215435    0.0688984
36
Energy=-231.356722389 Properties=species:S:1:pos:R:3:forces:R:3
C  4.40311   2.30604  -4.25761  -1.2571     0.946981    0.0776932 
N  4.22809   2.65503  -2.85158   0.226147  -0.685455   -0.778552  
C  5.29804   3.27664  -2.14713  -0.0741595  0.252289    0.744737  
C  3.25377   2.05818  -2.10748  -1.71947   -0.714051    0.528886  
C  1.88019   2.09039  -2.54434   1.28094    0.65804     0.280895  
C  0.883393  1.56774  -1.76046  -0.851645  -0.279255    0.0856704 
C  1.15462   1.02156  -0.499781  0.927606  -3.69715    -0.201673  
C  0.40506  -0.117588  0.253022 -1.47261    1.96042    -0.312244  
C  0.432948 -1.37436   0.762594  2.95792    2.82644     0.727583  
C -0.430168 -1.731     1.91933  -1.18188   -0.721982   -0.513622  
C -0.377564 -1.69034   3.3386   -0.699963  -0.717714   -1.55986   
C -1.3178   -2.4234    4.06466  -0.129106  -0.318754   -0.645341  
C -2.30819  -3.16602   3.4063    0.0398075  0.0397849  -0.743365  
N -3.21398  -3.99696   4.15246  -0.947544  -0.0447151  -0.484472  
O -4.35025  -4.13376   3.7186    0.535823   0.241651   -0.190227  
O -2.83615  -4.53625   5.16045   0.628604   0.00934979  0.573893  
C -2.42935  -3.14112   1.99101  -0.320863  -0.0152866   1.16818   
C -1.52485  -2.36564   1.31434  -0.270082  -0.763688   -0.425518  
C  2.46956   1.03151  -0.051221  0.750063  -0.231944   -0.231161  
C  3.51435   1.44717  -0.852824 -0.511243   0.958875   -0.120634  
H  4.12625   3.20013  -4.82561   0.305319   0.183977   -0.337101  
H  3.65038   1.56775  -4.56885   0.537159  -0.138202    0.328208  
H  5.41282   2.02734  -4.52485   0.148653  -0.269783    0.203708  
H  4.86441   3.48628  -1.14381   0.693462   0.0504725  -0.44872   
H  6.19998   2.64072  -2.0406   -0.203864   0.397422   -0.119603  
H  5.52025   4.24565  -2.62006   0.265769  -0.358389    0.0404718 
H  1.60419   2.6245   -3.46772   0.369002  -0.488569    0.492783  
H -0.13334   1.60586  -2.16974   0.305978  -0.231631    0.351853  
H -0.488177  0.460226  0.439086 -1.02251   -0.429745    0.913687  
H  1.3336   -2.00415   0.631341 -0.580802   0.274376    1.7713e-05
H  0.34414  -1.1496    3.88365   0.804112   0.426517    0.188134  
H -1.25007  -2.49995   5.14392  -0.0702495  0.158555   -0.160398  
H -3.17084  -3.73703   1.44582   0.231149   0.343665    0.570046  
H -1.56879  -2.37864   0.216917 -0.0137219  0.0832069   0.531154  
H  2.67631   0.571637  0.915284  0.0776209  0.108352   -0.294527  
H  4.50274   1.33184  -0.442922  0.241684   0.185932   -0.240586  
36
Energy=-232.229400937 Properties=species:S:1:pos:R:3:forces:R:3
C  2.89401    5.46317  -1.10153     1.61582   -0.307183  -0.035909  
N  3.22589    4.17626  -1.70173    -1.02174   -0.602475   0.795846  
C  3.87315    4.04526  -2.9654      1.03985    1.46259   -0.279881  
C  2.57198    3.05651  -1.28009    -0.828827  -1.23883    1.31665   
C  2.54209    2.71343   0.119907    0.244654   0.410882  -1.07717   
C  1.96064    1.54531   0.542597   -0.0601376 -0.438584   0.709865  
C  1.41204    0.630961 -0.365245   -0.0653599 -1.32835   -0.762223  
C  0.78291   -0.686618 -0.183407    0.0135894 -0.327395   2.11361   
C  1.01005   -1.48899   0.886413   -0.202604   0.540515   3.86403   
C  0.175018  -2.48178   1.68085     0.618134  -0.367029  -2.65987   
C  0.596534  -3.40545   2.67478    -1.19403   -0.0568882 -1.16809   
C -0.0955596 -4.61067   2.80529    -0.260046   0.337789  -0.437215  
C -1.19869   -4.89347   1.98741    -0.351995   0.415229  -0.51211   
N -1.86312   -6.16706   2.05        0.920665  -0.677874   0.253822  
O -1.18112   -7.16966   2.21657     0.174021   0.505418   0.0863629 
O -3.0614    -6.20952   1.94073    -0.727261   0.434564  -0.248921  
C -1.68747   -3.94065   1.05383    -0.0024492 -0.496785   0.93708   
C -1.0183    -2.74654   0.993097   -0.538782  -0.0409309 -0.882852  
C  1.48098    0.931999 -1.71987    -0.410981   0.882847  -0.512042  
C  1.95817    2.14416  -2.17801     0.447871  -0.127101   0.614365  
H  3.72253    6.14569  -1.31691    -0.0653926  0.0882969 -0.229702  
H  2.91074    5.38611  -0.00501925 -0.479259  -0.159961  -0.409302  
H  1.98175    5.89673  -1.48677    -0.373363  -0.0355413  0.0169115 
H  4.89806    4.40197  -2.7185     -0.0439648 -0.258851  -0.79548   
H  3.92328    3.01898  -3.38188    -0.17931    0.837992   0.541648  
H  3.43428    4.7653   -3.67318     0.142832  -0.382089  -0.30026   
H  3.07399    3.33796   0.855522   -0.514725  -0.243233  -0.559511  
H  1.95391    1.36413   1.62419    -0.0814148 -0.200317  -0.497177  
H  0.0403056 -1.02322  -0.891642    0.141021   0.30954   -0.27033   
H  1.73732   -1.18273   1.66251     0.35855    0.399189  -0.935206  
H  1.41753   -3.24398   3.31527     0.84798    0.300012   0.271529  
H  0.255283  -5.38295   3.48038    -0.112596   0.197438   0.00523379
H -2.52576   -4.145     0.37732     0.3714    -0.0825503  0.588373  
H -1.34799   -2.02003   0.238167    0.143032  -0.350592   0.475173  
H  1.01924    0.231909 -2.41631     0.266848   0.276601   0.0396552 
H  1.88639    2.31291  -3.23848     0.167968   0.323649  -0.0568987 
36
Energy=-231.144341035 Properties=species:S:1:pos:R:3:forces:R:3
C -2.05027    3.62542   3.17101    0.476455  -1.4782     -0.398956 
N -0.629274   3.61751   2.8377    -1.12513    0.374623   -0.0507033
C  0.0863646  4.84913   2.80557    0.486064   0.564502    0.763266 
C -0.0450656  2.57019   2.18883    0.331776  -1.87324    -0.396437 
C -0.177798   1.22931   2.7017     0.322326   1.40733     0.173053 
C  0.476929   0.182731  2.10401    0.0136807 -0.64328     0.0411119
C  1.32225    0.380445  1.00514   -2.36648   -0.628523   -2.06075  
C  1.64211   -0.677908 -0.0494538  1.10433   -0.957815    1.0059   
C  1.25575   -1.2575   -1.21337   -0.407953   3.05677    -2.11719  
C  2.09176   -1.95758  -2.27733   -0.127978  -1.03025     2.08135  
C  1.88999   -2.25692  -3.65153    0.559249  -0.516091    1.63731  
C  2.50139   -3.39222  -4.18619    0.470493  -0.131043    0.661736 
C  3.31681   -4.20744  -3.3885    -0.126751   0.557501    0.793395 
N  3.86457   -5.43176  -3.90672    1.08479   -0.314381   -0.832048 
O  4.90414   -5.37068  -4.54985   -0.561744   0.458096    0.357085 
O  3.30037   -6.47195  -3.68467   -0.56181   -0.163764    0.37382  
C  3.60166   -3.86898  -2.03844    0.129927  -0.360268   -1.15676  
C  3.03042   -2.71742  -1.56412    0.264033  -0.62393     0.477912 
C  1.49345    1.67693   0.535877  -0.287873   0.124946   -0.49898  
C  0.769562   2.74001   1.03864    0.277764  -0.364346    1.06701  
H -2.25077    2.62393   3.56532   -0.17765    0.116938    0.268184 
H -2.68879    3.67598   2.27754    0.0679368  0.555054    0.0604444
H -2.3129     4.35205   3.92707    0.14606    0.214234   -0.131241 
H  0.926915   4.66009   3.51011    0.0457984  0.64324    -0.477675 
H  0.486626   5.14216   1.81403   -0.426292   0.0905054   0.637289 
H -0.548279   5.63093   3.25058    0.34926   -0.0928593  -0.422911 
H -0.727029   1.04583   3.63912    0.18581    0.225852   -0.715397 
H  0.308183  -0.811604  2.53474    0.180976   0.276316   -0.43363  
H  2.50997   -1.09915   0.436077   0.880195  -0.478376   -0.434789 
H  0.391934  -0.850847 -1.77328   -0.0820547 -0.00484737  0.826721 
H  1.28818   -1.67947  -4.2955    -0.722467   0.545254   -0.274327 
H  2.29181   -3.71073  -5.20102    0.102839   0.226051    0.10589  
H  4.20713   -4.50314  -1.38012   -0.207048   0.260292   -0.585463 
H  3.19464   -2.46993  -0.506663   0.0152174 -0.233557   -0.689032 
H  2.12446    1.81641  -0.342035  -0.209249   0.0652434   0.179382 
H  0.911475   3.68656   0.546581  -0.104492   0.132024    0.16542  
36
Energy=-231.915700277 Properties=species:S:1:pos:R:3:forces:R:3
C  3.24543   3.9731    -3.64511  -0.930913   -0.740904   0.196213 
N  3.37137   2.51998   -3.65122  -0.378575   -0.224181   0.485824 
C  3.70183   1.79656   -4.83478   0.910182    1.19151   -1.11425  
C  2.86366   1.75298   -2.64466  -0.454203   -0.396892   1.98456  
C  3.18126   2.05055   -1.27019   0.321544   -0.0871841 -1.3329   
C  2.74515   1.23423   -0.257927 -0.0214711   0.255537   0.415963 
C  2.01308   0.0697809 -0.521209 -1.30895     1.60612    0.809474 
C  1.23238  -0.611929   0.539384  0.00483048 -1.22356    1.54152  
C  0.326803 -0.300231   1.49995  -0.771388    2.15776   -1.31706  
C -0.538782 -0.972704   2.50266   1.68945    -1.75144    0.582181 
C -0.2195   -0.894962   3.88497  -1.07985    -1.33305   -0.830137 
C -0.662557 -1.9117     4.73262  -0.432237   -0.298109  -0.45013  
C -1.42691  -2.97587    4.23352  -0.0281084   0.344078  -0.996561 
N -1.79719  -4.07547    5.08285  -1.09413    -0.307354   0.803337 
O -2.90186  -4.04817    5.60918   0.496232    0.406083  -0.499402 
O -1.02711  -4.98755    5.24002   0.649044   -0.11156   -0.20639  
C -1.83155  -3.0178     2.87233  -0.0310774   0.0648234  1.42346  
C -1.42645  -1.97402    2.08251   0.470648   -0.0103468 -1.19589  
C  1.74527  -0.249417  -1.84664  -0.526231   -0.111634   0.127844 
C  2.0707    0.600302  -2.88539   0.910165    0.182649   0.464335 
H  2.40121   4.19408   -2.98397   0.16351     0.132801   0.210779 
H  2.92351   4.38832   -4.61077   0.564484   -0.328889   0.0133199
H  4.12928   4.45105   -3.2464    0.314884    0.197409  -0.207204 
H  4.64934   2.30044   -5.12965  -0.193673   -0.663666  -0.510097 
H  3.87944   0.709901  -4.70497  -0.252387    0.912215   0.141187 
H  2.95674   2.0104    -5.61653   0.117538   -0.454876  -0.161448 
H  3.86174   2.88194   -1.0256   -0.601339   -0.37847   -0.33813  
H  3.00456   1.53803    0.763407 -0.289614   -0.371519  -0.327235 
H  1.64629  -1.60898    0.56992  -0.357913   -0.784959   0.276473 
H -0.155356  0.696038   1.50263   0.904432    0.328256  -0.517158 
H  0.35081  -0.118931   4.31259   0.667328    0.626868   0.0271729
H -0.355548 -1.94233    5.77188  -0.121644    0.141371  -0.131411 
H -2.39988  -3.8524     2.44502   0.206487    0.475049   0.457214 
H -1.68298  -2.01819    1.01543   0.183311    0.106173   0.444309 
H  1.14398  -1.13793   -2.03993   0.130924    0.220674  -0.0601089
H  1.74053   0.301296  -3.86509   0.168712    0.229222  -0.209652 
36
Energy=-231.165812913 Properties=species:S:1:pos:R:3:forces:R:3
C -3.22544    3.20575   -1.97773  -0.899043   -0.712271  -1.03247  
N -2.65214    1.94217   -2.4232    1.21706     0.187098   0.639603 
C -3.37032    0.930164  -3.12582  -1.70163     1.04984   -0.516084 
C -1.47824    1.51877   -1.87374   2.01351     0.146154   0.680598 
C -0.33098    2.3914    -1.84333  -1.02556    -0.658424  -0.65322  
C  0.87661    1.9446    -1.37075   0.879415    0.18905    0.316028 
C  1.04967    0.623794  -0.938661 -0.907762   -0.704411   3.74836  
C  2.00773    0.0480368  0.153298  1.32003     1.12324   -2.00907  
C  2.15189   -0.623788   1.32282  -2.46717    -1.38487   -3.01784  
C  3.37223   -1.43669    1.57669   0.901874    0.853315   0.86546  
C  3.82958   -2.76553    1.3675    0.0498031   1.60766    0.937885 
C  4.96325   -3.19966    2.05664   0.0800249   0.682019   0.25214  
C  5.64985   -2.33417    2.91995  -0.308839    0.725447  -0.0220559
N  6.76451   -2.80623    3.69603  -0.0403916   0.249978   1.05865  
O  6.84396   -2.44015    4.86124  -0.330215    0.194075  -0.530619 
O  7.57544   -3.53857    3.19036   0.108756   -0.450755  -0.676382 
C  5.25829   -0.976455   3.06708   0.595245   -1.04075    0.072474 
C  4.17585   -0.570071   2.33186   0.107773    0.372195   0.784402 
C -0.0388962 -0.236542  -1.01097  -0.913248   -0.0295296  0.190832 
C -1.29646    0.201599  -1.37634   0.396957    0.3421    -0.962532 
H -4.29366    3.04886   -1.79615  -0.0642646  -0.0953088  0.28465  
H -3.21486    3.9554    -2.78175   0.442242    0.0622555  0.187009 
H -2.76792    3.55307   -1.06196   0.235012    0.0374901 -0.111881 
H -3.97404    1.55453   -3.82175  -0.0343397  -0.855065  -0.119199 
H -2.75149    0.21493   -3.70438  -0.211662    0.64005    0.638316 
H -4.07082    0.424133  -2.44374   0.0443233  -0.357774  -0.308209 
H -0.386361   3.39627   -2.29195  -0.185007   -0.632184   0.441894 
H  1.69687    2.67237   -1.35518  -0.157964   -0.447047   0.196371 
H  2.91473    0.28958   -0.380897  1.30285    -0.516234   0.396179 
H  1.25747   -0.926397   1.9003    0.52274     0.241998  -0.239822 
H  3.35254   -3.45679    0.731163 -0.701357   -0.41688   -0.460008 
H  5.28459   -4.23363    2.00277   0.00871058  0.197455  -0.157824 
H  5.75349   -0.285091   3.75915  -0.0185989  -0.562204  -0.410333 
H  3.82535    0.460925   2.4755    0.224083   -0.469861  -0.164237 
H  0.0953557 -1.25229   -0.638694 -0.179789    0.264526  -0.0958072
H -2.08895   -0.523912  -1.31453  -0.303581    0.167629  -0.203257 
36
Energy=-231.356525314 Properties=species:S:1:pos:R:3:forces:R:3
C  6.59053  -0.48752    2.36771    0.782134   0.835916   -1.14158    
N  5.71033   0.563733   1.87096    0.992629  -1.2481     -0.0577691  
C  5.86483   1.91369    2.2963    -0.810532   0.443717    1.09059    
C  4.52899   0.221094   1.28254   -1.2857    -0.675816   -1.05315    
C  4.50625  -0.706462   0.179033   0.2934     1.05337     0.804566   
C  3.33361  -0.990471  -0.473264  -1.00348   -0.780957   -0.661489   
C  2.13044  -0.367021  -0.119889  -3.36473    1.3516      1.70001    
C  0.544364 -0.487729  -0.159729   2.47179   -1.80847    -3.19294    
C -0.514243  0.344073  -0.325166   2.2416    -0.0122297  -0.0187818  
C -1.71021  -0.077162  -0.993764  -1.09079   -0.732958    0.614019   
C -1.90048  -1.22995   -1.80223   -1.19859    1.33002     0.313206   
C -3.12439  -1.39714   -2.45236   -0.109602   0.698384    0.101088   
C -4.15299  -0.457972  -2.29189    0.449938   0.629409    0.705838   
N -5.38409  -0.577547  -3.02508   -0.318257   0.178601   -1.33472    
O -5.41071  -0.165323  -4.17722    0.477602  -0.0977257   0.60859    
O -6.34289  -1.07416   -2.49244   -0.136405  -0.203926    0.649974   
C -4.0092    0.649713  -1.41399   -0.324536  -0.893655   -0.773957   
C -2.81553   0.750731  -0.748908   0.189494   1.06829    -0.177043   
C  2.15394   0.564628   0.910579   1.14426    0.525878    1.26455    
C  3.28845   0.797222   1.66272    0.500727  -0.00685712 -0.739488   
H  7.59291  -0.0562045  2.45644   -0.0290992  0.0532726   0.223557   
H  6.71937  -1.26708    1.60336   -0.433199  -0.018028    0.445468   
H  6.29689  -0.877452   3.33224   -0.270765  -0.250919    0.163405   
H  4.89364   2.13724    2.79172    0.89234    0.697408    0.144415   
H  6.69405   2.04258    3.02089   -0.487056  -0.0722289  -0.598854   
H  5.95586   2.58588    1.42919    0.250183  -0.148074    0.263223   
H  5.44734  -1.12136   -0.216299  -0.627938   0.217854    0.438951   
H  3.38996  -1.72414   -1.28644   -0.281643   0.30873     0.246349   
H  0.392717 -1.52295   -0.42745   -0.634304  -0.392933   -0.000762368
H -0.410947  1.42222   -0.0972088 -0.200261  -0.717952   -0.19783    
H -1.16261  -1.96606   -1.95726    0.772467  -0.376394   -0.0702506  
H -3.27375  -2.20789   -3.15637    0.0366338  0.0185791   0.232406   
H -4.78147   1.4186    -1.29328    0.243255  -0.641981   -0.0832634  
H -2.6662    1.63085   -0.108971  -0.0660731 -0.487731   -0.193691   
H  1.20643   1.01773    1.20264    0.694895   0.117395    0.157197   
H  3.17752   1.47201    2.49373    0.239623   0.0385113   0.128157   
36
Energy=-231.084810035 Properties=species:S:1:pos:R:3:forces:R:3
C -3.13222    3.72376   -1.46071    1.08495   -0.943108  -0.0502754
N -2.67856    3.06748   -0.238917  -1.01782   -0.273986  -0.879399 
C -2.97781    3.64658    1.02759    0.883945   1.41455    0.262148 
C -1.73594    2.08235   -0.252709   0.768621  -1.52144   -0.612544 
C -1.89213    0.935929  -1.11289   -0.380107   0.823356   0.981    
C -0.993369  -0.0992811 -1.07046    0.457299  -0.852393  -0.465637 
C  0.0800019 -0.0997075 -0.170986   3.73865    1.90986   -0.533141 
C  1.53707   -0.696169  -0.249646  -2.3772    -2.06635   -0.391779 
C  2.86169   -0.528438  -0.0105642 -2.79128    1.21927    2.73407  
C  3.70086   -1.68393    0.406547   0.712712  -0.445925  -1.30066  
C  4.09754   -2.33399    1.60605    0.320268   0.394268  -1.75558  
C  5.17128   -3.22486    1.56117    0.0456614  0.300473  -0.635296 
C  5.82978   -3.49005    0.3521    -0.221701   0.321386  -0.586714 
N  6.99413   -4.33341    0.325623   0.086534  -0.244471  -0.987858 
O  7.32142   -4.81798   -0.749612  -0.368472   0.340366   0.205951 
O  7.61205   -4.53061    1.33998    0.0178232  0.0861357  0.854716 
C  5.38491   -2.91858   -0.870136   0.41189   -0.753444   0.750767 
C  4.29313   -2.09394   -0.796872   0.644609   0.162586  -0.655887 
C  0.208801   0.979132   0.694982  -0.287876   1.15564    0.0945854
C -0.608365   2.08905    0.609807  -0.881559  -0.559329   0.202874 
H -2.72629    3.11661   -2.27634   -0.262209  -0.0204783 -0.0610234
H -2.66477    4.70562   -1.62189   -0.358316   0.104875   0.45979  
H -4.2095     3.74241   -1.5486    -0.200406   0.240927   0.166763 
H -2.19264    4.43007    1.11864   -0.63027    0.309887   0.828449 
H -3.98172    4.11602    1.05951    0.570093  -0.434545  -0.0699724
H -2.82363    2.92754    1.84687   -0.335377   0.198831  -0.407545 
H -2.79033    0.8334    -1.74283    0.64162    0.273462   0.339757 
H -1.1633    -0.925393  -1.77144    0.339987   0.2131     0.29428  
H  1.2141    -1.69465   -0.504756   0.914761  -1.14676   -0.0117277
H  3.2484     0.465465   0.285484  -0.145278  -0.541406  -0.227995 
H  3.63849   -2.17192    2.54058   -0.476819   0.443202   0.669017 
H  5.56854   -3.66293    2.46975   -0.182911  -0.0398635 -0.148345 
H  5.89886   -3.07961   -1.82517   -0.17437   -0.185494   0.661313 
H  3.96975   -1.59972   -1.72294    0.0894026 -0.297822   0.442213 
H  1.06762    0.987321   1.36634   -0.321153   0.161711  -0.151318 
H -0.369137   2.9068     1.26729   -0.315705   0.25293   -0.0149994
36
Energy=-231.507861828 Properties=species:S:1:pos:R:3:forces:R:3
C  3.08397   -5.03852   1.97563   -1.19283      0.209805  -1.04899    
N  3.53405   -4.23149   0.8458    -0.194056     0.10747    0.0656766  
C  4.85026   -4.3709    0.317121   1.20501     -0.32218    1.544      
C  2.87008   -3.09998   0.474278  -1.71015      1.11208   -0.520692   
C  1.45802   -3.14452   0.186695   1.31721     -0.547257  -0.0492976  
C  0.80067   -2.03068  -0.269895  -0.4941       0.0450934  0.0237579  
C  1.4776    -0.828131 -0.508284  -1.24503      0.286198   2.3491     
C  0.775314   0.500222 -0.549429  -0.664265     0.12414   -1.27178    
C  0.0877997  1.37935   0.221521   3.4688      -0.0237634  1.52093    
C -0.106379   2.82492  -0.154941  -1.19904     -0.661028  -0.742824   
C  0.261889   4.10882   0.329556  -1.23499     -1.1469    -0.804315   
C -0.495643   5.21435  -0.0609718 -0.402625    -0.422723  -0.539447   
C -1.58371    5.06336  -0.932238   0.0515966   -0.865425  -0.204943   
N -2.4175     6.1858   -1.26766   -1.17851      0.17939    0.390023   
O -3.60001    6.13328  -0.956247   0.56337     -0.461961  -0.0757745  
O -1.93866    7.13329  -1.83564    0.706879     0.235387  -0.171193   
C -1.90579    3.8002   -1.49706    0.0644659    1.21831    0.238818   
C -1.10581    2.74805  -1.13593   -0.78473     -0.156419  -0.271642   
C  2.84762   -0.791781 -0.280007  -0.00207073   0.469232   0.343115   
C  3.52555   -1.85546   0.282065  -0.664597    -0.60107   -0.653087   
H  2.27933   -5.66548   1.57796   -0.000786126 -0.501669   0.168213   
H  2.57284   -4.42152   2.72837    0.595594     0.0433202  0.00992549 
H  3.84622   -5.68087   2.3939     0.234142     0.243456  -0.000186111
H  5.43939   -4.52396   1.24887    0.70182     -0.178908  -0.790792   
H  4.9704    -5.24752  -0.350965  -0.154595     0.458425   0.223323   
H  5.2029    -3.437    -0.147082  -0.197134    -0.779181  -0.0788799  
H  0.911882  -4.10026   0.235569   0.471499     0.595501   0.220871   
H -0.277329  -2.13387  -0.443029   0.433476     0.353196   0.035517   
H  0.797572   0.701422 -1.61027    0.0938843    1.07598   -0.450897   
H  0.0547386  1.24348   1.31947   -0.0649448   -0.209005  -0.589929   
H  1.06897    4.27908   0.985271   0.611283    -0.172483   0.687852   
H -0.310361   6.19381   0.365162   0.145305    -0.162224  -0.159579   
H -2.76978    3.6439   -2.15374    0.499377     0.363367   0.292479   
H -1.37395    1.75422  -1.51911    0.171551     0.541427   0.111743   
H  3.35955    0.158327 -0.433592  -0.0379783   -0.242985   0.093304   
H  4.56701   -1.69355   0.499713   0.0871765   -0.206596   0.105612   
36
Energy=-231.463372325 Properties=species:S:1:pos:R:3:forces:R:3
C  6.28872   1.17965   -2.444     -0.142199    0.678586   1.33743  
N  5.87512   0.122555  -1.52681    0.00961801  0.445879  -0.958169 
C  6.55225  -1.13003   -1.55313    0.135964   -0.455538   0.64059  
C  4.63922   0.14365   -0.951205  -1.59991     0.649368   0.901698 
C  4.2015    1.29792   -0.206444   1.05302    -1.00493   -0.34034  
C  2.9956    1.29393    0.447024  -0.441711    0.421754   0.337029 
C  2.16749   0.164584   0.447302  -1.76754     0.915631  -2.6548   
C  0.642534  0.180886   0.609003   0.251318    0.432052   1.84145  
C -0.561052  0.236036  -0.0140968  0.946665   -3.04431   -2.14073  
C -1.8699   -0.326967   0.50913    0.63307     1.72569    0.877627 
C -2.97538  -1.04177   -0.0253866  0.544628    1.27997    1.08588  
C -4.219    -0.913495   0.595535   0.371068    0.446149   0.369324 
C -4.36858  -0.113648   1.73732    0.557177    0.37701    0.358724 
N -5.66035   0.0999453  2.33153   -0.722202   -0.188761  -0.895978 
O -6.64824   0.0375513  1.61164    0.523018   -0.148315  -0.113795 
O -5.73207   0.328114   3.51154    0.418257    0.189815   0.675781 
C -3.25366   0.531914   2.33611   -0.824209   -0.679876  -0.0848231
C -2.03899   0.337503   1.73265   -0.203569    0.736055   0.659048 
C  2.60524  -0.968289  -0.227501  -0.200427   -0.127037  -0.540968 
C  3.75846  -0.96917   -0.987114   0.614131    0.401073   0.887336 
H  6.9617    1.82365   -1.86865    0.444529    0.143727  -0.190239 
H  5.44495   1.84415   -2.67865    0.0782145  -0.539395  -0.290549 
H  6.81435   0.828481  -3.32091   -0.216555   -0.244632  -0.14644  
H  6.32122  -1.56873   -0.556737   0.303107   -0.225148  -0.673352 
H  6.21617  -1.81953   -2.35368    0.371043    0.230986   0.204062 
H  7.63641  -0.941917  -1.58797   -0.336497   -0.220431  -0.244602 
H  4.87535   2.1592    -0.071503  -0.409523   -0.572056  -0.362075 
H  2.719     2.21638    0.9717    -0.180777   -0.46596   -0.203666 
H  0.628075  0.164999   1.68877   -0.919094   -0.45785    0.722741 
H -0.612184  0.223753  -1.11966    0.42832     0.293567   0.40964  
H -2.91915  -1.65593   -0.879775   0.294554   -0.318895  -0.831028 
H -5.10606  -1.36022    0.161007   0.192691   -0.0696157  0.13139  
H -3.34393   1.19043    3.2081    -0.215022   -0.520705  -0.420418 
H -1.17578   0.873837   2.14936   -0.550965   -0.298097  -0.169216 
H  1.93796  -1.82996   -0.252338   0.206805    0.171385  -0.0968348
H  3.96169  -1.86905   -1.54132    0.353002    0.0428519 -0.0817252
36
Energy=-233.173743984 Properties=species:S:1:pos:R:3:forces:R:3
C  6.40414  -2.11013    0.444379  -1.9097      0.54089    0.687905 
N  5.25064  -2.71124   -0.241493   1.62184    -1.49649   -0.468768 
C  5.31176  -4.17542   -0.246827  -0.360023    0.72238   -0.0537827
C  4.03892  -2.0606    -0.276729  -1.49475     0.104546   0.32931  
C  3.53056  -1.43297    0.874385  -0.223588    0.674448   0.190115 
C  2.40973  -0.61645    0.8849     0.0100214  -0.207792   0.447608 
C  1.61523  -0.564586  -0.256977  -1.20775     0.332699   0.166832 
C  0.339916  0.137446  -0.340598   0.042948    0.250421  -0.0209786
C -0.115425  1.00349    0.582551  -0.0096089  -0.346034  -0.465692 
C -1.30442   1.77678    0.449061  -1.15088     0.266717  -1.25263  
C -2.4117    1.47421   -0.380112   0.0362263  -0.473566  -0.149593 
C -3.47053   2.33032   -0.540342  -0.682504    0.363725   0.0942087
C -3.42603   3.57593    0.100334  -0.00020365 -0.0307513 -0.0988884
N -4.47863   4.51825   -0.0595828 -0.929072   -0.471708  -0.590421 
O -5.44212   4.20908   -0.760063   0.664518    0.133974   0.408765 
O -4.37476   5.57785    0.515229  -0.0945998   0.454663   0.124339 
C -2.36382   3.94295    0.916745   0.117763   -0.559874   0.0756146
C -1.33365   3.0126     1.05467   -0.34096     1.59711    1.29166  
C  1.98771  -1.34114   -1.33484    0.317755   -0.168951  -1.18455  
C  3.15335  -2.05384   -1.39       1.84547    -0.394196  -0.08017  
H  6.79802  -1.36065   -0.196708   0.759646    0.512155  -0.700167 
H  7.1691   -2.80306    0.783466  -0.362778   -0.0587512 -0.17467  
H  5.94413  -1.55316    1.27544    0.799055   -0.154163   0.337889 
H  4.34135  -4.50519   -0.541823  -0.744946   -0.520227  -0.0560991
H  6.01448  -4.61702   -0.941183   0.435722    0.334107  -0.300104 
H  5.55861  -4.54911    0.747983  -0.12914    -0.0328398  0.137376 
H  4.01643  -1.58994    1.81959    0.358788    0.143266   0.167734 
H  2.09298  -0.0777404  1.79717    0.357644   -0.539282  -0.597808 
H -0.29585   0.0377824 -1.23533    0.641444   -0.337983   0.39889  
H  0.455942  1.30117    1.42554    0.569123   -0.112051   0.570432 
H -2.46007   0.529183  -0.896862   0.0878102  -0.172075   0.0653188
H -4.40814   2.09639   -1.08573    0.973971    0.0232722  0.223869 
H -2.46131   4.90658    1.43746    0.510773   -0.621941  -0.275618 
H -0.543899  3.25073    1.7506     0.203248    0.150006  -0.0112754
H  1.41278  -1.3006    -2.24752   -0.285578   -0.0474437  0.0276539
H  3.49987  -2.5184    -2.33368   -0.427687    0.14174    0.735705 
36
Energy=-231.856187181 Properties=species:S:1:pos:R:3:forces:R:3
C  6.30436    0.21444    2.6854    -1.65704    -1.40438   -0.23152  
N  5.89388   -0.141808   1.31895    1.9718      0.0466138 -0.0940611
C  6.87786   -0.9853     0.634412  -0.765197    0.303961  -0.337191 
C  4.5612    -0.235892   0.990446  -1.5956     -0.832452  -0.42845  
C  3.65773   -0.888627   1.84783   -0.36558     0.30839    0.223717 
C  2.28126   -0.88117    1.67946   -0.655876   -0.43252   -0.23153  
C  1.76024   -0.374385   0.492228  -0.211476   -0.672614  -0.901089 
C  0.416522  -0.45154   -0.12442   -2.35432     0.560994   0.953916 
C -0.414634   0.606171  -0.123583   0.791472    0.674817  -0.212212 
C -1.74692    0.906059  -0.64798   -1.72867    -2.93       0.04191  
C -2.9106     0.781967   0.149255   0.452919    0.282046   0.392221 
C -4.16418    0.646759  -0.389233  -0.974164    0.2406    -0.621676 
C -4.28873    0.574197  -1.78322    0.442519    0.211157   0.189815 
N -5.56349    0.39993   -2.38837   -1.05992     0.567972  -0.852801 
O -5.97453    1.27371   -3.15134    0.624646   -0.692853   0.650368 
O -6.17274   -0.613682  -2.1327    -0.0904929  -0.118735   0.21274  
C -3.18756    0.674826  -2.62394   -0.262435    0.617455   0.400145 
C -1.94638    0.836733  -2.00822   -0.108603    0.379409  -1.71574  
C  2.65094    0.0845771 -0.456235   0.713697    0.906165  -0.525658 
C  3.99806    0.187219  -0.245476   1.88684     0.68221    0.854599 
H  5.91601    1.17888    2.90196   -0.00893074  1.08753    0.14441  
H  7.36856    0.144944   2.89265   -0.241051   -0.0605018 -0.381915 
H  5.70978   -0.472213   3.30786    0.726041    0.0465006  0.707323 
H  7.47108   -0.305416   0.0658174  0.733795    0.27603   -0.854532 
H  7.55897   -1.53498    1.27073   -0.192962   -0.0830351  0.573515 
H  6.3885    -1.70824   -0.0198901 -0.0436795   0.140235  -0.0490045
H  4.03366   -1.44487    2.68651    0.133096    0.153576   0.38745  
H  1.60333   -1.33914    2.4234     0.560628    0.265131  -0.475754 
H -0.0250077 -1.38701   -0.504715   0.617617    0.196389   0.423957 
H -0.09006    1.59457    0.0848011  1.31731     0.664062   1.10741  
H -2.83778    0.817593   1.22437    0.206852   -0.0189676  0.110036 
H -5.11382    0.658061   0.184653   0.987602   -0.193178  -0.166174 
H -3.39929    0.687375  -3.70294    0.596884   -0.0893838  0.601689 
H -1.09459    0.99942   -2.65065    0.186581   -0.270705  -0.101988 
H  2.28038    0.513763  -1.37475   -0.161777   -0.200773  -0.165305 
H  4.6533     0.722567  -0.959957  -0.47252    -0.611144   0.371388 
36
Energy=-231.829970994 Properties=species:S:1:pos:R:3:forces:R:3
C  6.52104  -0.828892   2.24411   -1.03496      1.39186    0.349676  
N  5.8592    0.234179   1.46816    0.31949      0.264702  -0.0832467 
C  6.7487    1.00699    0.596354  -0.2446      -0.154863   0.67636   
C  4.55025   0.0339326  1.09485   -1.46377     -0.114198  -1.20758   
C  4.12151  -1.22505    0.638158  -0.374621    -0.381399   0.334521  
C  2.79566  -1.55848    0.405728  -0.328086    -0.216206  -0.499526  
C  1.84226  -0.544407   0.427725  -1.47822      0.496727  -1.35658   
C  0.482498 -0.513358  -0.19925    0.00145381  -1.41125    1.10706   
C -0.477648  0.410235  -0.0130516  1.5184       0.578059  -3.4764    
C -1.67976   0.404444  -0.919993  -1.0875       0.268026   1.33954   
C -2.26115   1.08922   -2.01463    1.4503       0.165069   0.226854  
C -3.59497   0.998694  -2.31863   -0.963155    -0.614289  -0.241117  
C -4.42225   0.241245  -1.47847    0.308086     0.0586147  0.205242  
N -5.81754   0.136642  -1.73112   -1.12165      0.324421   0.542979  
O -6.59094   0.262798  -0.782169   0.813681    -0.241242  -0.629025  
O -6.17411  -0.0570983 -2.87097    0.00290676   0.0322808 -0.313024  
C -3.92043  -0.444561  -0.37967   -0.022175    -0.0213167 -0.377406  
C -2.55025  -0.328326  -0.145292  -2.08177     -1.61853    0.405894  
C  2.27768   0.741833   0.671767   0.488329     1.11414    0.968962  
C  3.56307   1.05525    1.01708    1.57445      0.0688039  1.1617    
H  7.51458  -0.479347   2.3803     1.04291     -0.081492   0.0041692 
H  6.49273  -1.85041    1.87533   -0.0814707    0.109007  -0.160374  
H  6.05097  -0.727029   3.23463    0.0102073   -0.668063  -0.141237  
H  7.37078   0.282612   0.121234   0.911817    -0.356325  -0.574085  
H  6.28527   1.58427   -0.192909  -0.639792    -0.0316235  0.150644  
H  7.34798   1.69524    1.19418    0.0884545   -0.0337081  0.0718646 
H  4.84887  -1.98989    0.437926   0.219506    -0.232974   0.305511  
H  2.4963   -2.58538    0.125294   0.326664     0.691535   0.147333  
H  0.153661 -1.42303   -0.72749    0.431763     0.363314   0.12364   
H -0.276894  1.38462    0.355687   3.78666e-05  0.455731   0.686484  
H -1.64773   1.6919    -2.66497    0.232513     0.0718157  0.00466808
H -4.07702   1.42205   -3.224      0.672719    -0.0814637  0.767297  
H -4.63591  -1.07462    0.16837    0.702099     0.412193   0.0278219 
H -2.13456  -0.921919   0.654445  -0.131742     0.0300435  0.220331  
H  1.56147   1.54748    0.727931   0.110329     0.0148851 -0.245292  
H  3.83199   2.06765    1.37646   -0.172613    -0.652288  -0.523656  
36
Energy=-232.144266537 Properties=species:S:1:pos:R:3:forces:R:3
C  3.04325    4.10479   3.66053   -1.99574    -1.25016    0.564079  
N  2.98338    2.64592   3.84386    1.82896    -0.159447   0.751699  
C  2.68824    2.20624   5.21055    0.599528    0.485099  -0.593062  
C  2.65065    1.83917   2.78025   -0.804066   -1.29637   -0.831595  
C  1.56608    2.16572   1.94689    0.0350938   0.374744  -0.476555  
C  1.26866    1.50778   0.762948  -0.435242   -0.0515242  0.260355  
C  1.94953    0.32978   0.468769  -1.62739    -0.460491   0.00139539
C  1.4694    -0.524847 -0.625528   0.23226    -0.548925  -1.84894   
C  0.238841  -0.97365  -0.931924  -1.7104      1.33326   -0.0964733 
C -0.455085  -1.48562  -2.15041    2.76466    -2.24689    0.060408  
C -1.25264   -2.65447  -2.20375   -0.332007    0.319855   0.688289  
C -1.41833   -3.38409  -3.35262   -0.451621   -0.115277  -0.850167  
C -0.725891  -2.98496  -4.50379   -0.00507061 -0.0205845  0.14387   
N -0.830984  -3.72421  -5.71375   -0.670683   -1.06594    0.0171122 
O -1.44501   -4.79065  -5.69837    0.403674    0.749422   0.0819876 
O -0.316232  -3.25627  -6.70371    0.135743    0.0188391 -0.384968  
C  0.0842956 -1.85672  -4.51784   -0.585846    0.357512   0.251315  
C  0.186229  -1.14798  -3.3207     0.501099    0.722563  -2.14842   
C  2.87908   -0.120752  1.38339    1.08314    -0.465639  -0.16461   
C  3.25792    0.585653  2.49116    0.749076    1.47975    0.988063  
H  3.08262    4.31838   2.62097    0.477117    0.131913  -0.849447  
H  3.81617    4.62832   4.21623   -0.00860437 -0.415708   0.0860905 
H  2.02925    4.4036    3.96877    0.230307    0.954291   0.309572  
H  1.6609     2.44496   5.36885   -1.02041     0.286055   0.643233  
H  2.79779    1.15027   5.41999    0.283971   -0.234115  -0.547501  
H  3.32125    2.74557   5.91669   -0.0489484   0.0784323 -0.0769165 
H  0.904554   2.96362   2.22949    0.117541    0.506468   0.0122652 
H  0.45465    1.8504    0.0975332  0.547453   -0.197402   0.57222   
H  2.25533   -0.798904 -1.34794   -0.108681   -0.127129   0.34136   
H -0.632018  -0.674352 -0.404921  -0.259606    0.431471   1.93446   
H -1.78122   -2.99086  -1.32632    0.050304    0.051818   0.243233  
H -2.11636   -4.23786  -3.47561    0.677362    0.605865   0.44552   
H  0.51908   -1.58254  -5.48996    0.0417827   0.0503825  0.827802  
H  0.744822  -0.224765 -3.34012    0.299668   -0.014024   0.064777  
H  3.44838   -1.01321   1.1722    -0.190778   -0.299657  -0.0715312 
H  4.12872    0.276023  3.1013    -0.803662    0.0315276 -0.348911  
36
Energy=-231.726068204 Properties=species:S:1:pos:R:3:forces:R:3
C  6.99008   -0.945751   -0.130993   -2.10806    -0.152577   0.092797 
N  6.09453    0.160691    0.239253    0.854582    0.874197  -0.240396 
C  6.63776    1.48016    -0.0962314  -0.10743    -0.430351   0.77333  
C  4.73142   -0.0255586   0.247729   -1.66795     0.248009  -0.503432 
C  4.10198   -0.747786   -0.781643   -0.292637   -0.621309   0.0483388
C  2.76798   -1.12621    -0.763557   -0.276422   -0.0776876 -0.31479  
C  1.94158   -0.599144    0.22491    -1.83625     1.44608   -0.577997 
C  0.453182  -0.526161    0.0930577  -0.576093   -1.66983    0.15748  
C -0.439346   0.442639    0.365814   -0.200933    2.43797   -1.31544  
C -1.8874     0.67423     0.0107376   0.104444   -2.77862    1.85684  
C -2.84906    1.45518     0.696639    1.04348     0.49454    0.0095713
C -4.18784    1.15998     0.68109    -1.03583    -0.210964  -0.553631 
C -4.61068    0.00830921  0.00370492  0.588233    0.308142  -0.0506697
N -5.98372   -0.360616   -0.0116392  -1.53726     0.0964057 -0.723094 
O -6.66701   -0.0407433  -0.983932    0.857497   -0.206217   0.807833 
O -6.40582   -0.988925    0.932293    0.0456635  -0.0085782  0.149619 
C -3.71918   -0.810181   -0.678072   -0.174934    0.578969  -0.282315 
C -2.37609   -0.435208   -0.641327   -1.41401    -1.33935   -1.54068  
C  2.50079    0.281492    1.12787     0.370705    0.39277    1.15356  
C  3.83749    0.56387     1.18427     1.93885    -0.377991   0.357904 
H  7.49838   -1.22376     0.759061    0.963191   -0.144337   0.696805 
H  7.67497   -0.763395   -0.954382   -0.169214    0.125595  -0.0253178
H  6.30361   -1.78255    -0.333485    0.525936   -0.0180299 -0.329227 
H  7.28712    1.30697    -0.924358    0.761788    0.250283  -0.602901 
H  5.93257    2.23953    -0.407738   -0.594144   -0.192462   0.131893 
H  7.19492    1.88146     0.751563    0.176936    0.0316398  0.0177316
H  4.66574   -1.02527    -1.65302     0.338755   -0.307028  -0.0484053
H  2.33505   -1.76384    -1.55651     0.393865    0.518189   0.456792 
H  0.0121328 -1.50235    -0.166181    0.239486    0.256356  -0.129133 
H -0.165209   1.45925     0.49644     1.56866     0.733966   0.949167 
H -2.5454     2.33613     1.239       0.214836    0.0765253  0.101858 
H -4.99059    1.79755     1.1058      0.965591   -0.388315  -0.0703382
H -4.15987   -1.64338    -1.24447     0.70299     0.303809   0.326835 
H -1.68579   -1.01473    -1.23494    -0.00635816 -0.190457   0.0951522
H  1.89672    0.684118    1.92672    -0.263797    0.147582  -0.136691 
H  4.2703     1.1335      2.02962    -0.394161   -0.206921  -0.739048 
36
Energy=-231.870040721 Properties=species:S:1:pos:R:3:forces:R:3
C  1.24796     4.13346  -3.86227    1.60186    1.51566    0.620896 
N  2.26989     3.92828  -2.81901    0.311322  -0.388224  -0.283547 
C  2.87154     5.12892  -2.23151   -0.0593191 -0.972866  -0.479584 
C  2.1437      2.79091  -2.05527   -0.0402344 -1.09538    1.8386   
C  0.889196    2.40298  -1.55213   -0.390606  -0.406822  -0.252375 
C  0.643665    1.19171  -0.92317   -0.213309   0.358432   0.357447 
C  1.72833     0.388069 -0.583345  -0.565402   0.110512   1.56405  
C  1.53078    -0.77435   0.287015   0.0858075 -1.07616   -0.290582 
C  0.70035    -0.947457  1.33104   -3.43452   -0.623926  -1.49266  
C  0.0614127  -2.26474   1.75207    2.27565    0.682912   1.42949  
C -1.11995    -2.6918    2.40564   -0.202455   1.14113   -0.627027 
C -1.17786    -3.84126   3.15069    0.0410401 -0.958611   0.0282994
C -0.00563061 -4.59165   3.31435   -0.122251   0.124411   0.0137091
N  0.0015889  -5.77215   4.10675   -1.07168   -0.409645   0.417128 
O -1.06948    -6.19428   4.54169    0.673613   0.372082  -0.317442 
O  1.06806    -6.30888   4.30301    0.263927  -0.273928   0.156542 
C  1.19097    -4.22282   2.71299   -0.24261   -0.0144759 -0.506278 
C  1.1704     -3.05621   1.94851    1.36575   -2.68119    0.312038 
C  2.99183     0.852203 -0.886186   1.00603   -0.507328  -0.532239 
C  3.23        1.98765  -1.60988   -0.0554715  1.13679   -1.52598  
H  0.448517    4.66199  -3.40466   -1.36639    0.329865   0.172289 
H  0.898277    3.28819  -4.4484     0.483679  -0.113041   0.473757 
H  1.76419     4.88636  -4.478     -0.405139  -0.363071  -0.583711 
H  3.23685     5.68123  -3.06756    0.619023   0.626223  -0.515082 
H  2.20677     5.78874  -1.68962   -0.659838  -0.0604623  0.272958 
H  3.68867     4.86546  -1.55837   -0.106921  -0.185769  -0.21413  
H  0.0553029   3.07488  -1.63751   -0.225618   0.124829  -0.437938 
H -0.375963    0.893717 -0.616021   0.721801   0.318599  -0.247292 
H  2.10474    -1.6699   -0.0014663 -0.109176   0.516471  -0.199809 
H -0.00920896 -0.217799  1.63076   -0.02203    1.3935     0.137064 
H -2.02986    -2.12165   2.30851   -0.0701168  0.22867   -0.0870647
H -2.09998    -4.27681   3.58803    0.661987   0.714209  -0.313644 
H  2.03211    -4.92038   2.83601   -0.249087   0.76472   -0.135825 
H  2.0705     -2.80406   1.40909    0.14435   -0.12081    0.379633 
H  3.85349     0.240433 -0.666054   0.0413702 -0.104078   0.337977 
H  4.24415     2.23052  -1.98263   -0.685032  -0.103225   0.530334 
36
Energy=-232.439543669 Properties=species:S:1:pos:R:3:forces:R:3
C  4.61183    4.62076   -1.12849   -1.71595     1.16096   -1.00323   
N  3.18666    4.47379   -0.782677   0.730433    1.08239    0.760668  
C  2.2622     5.43494   -1.39046    0.611864   -0.43632    0.302071  
C  2.7489     3.21806   -0.430087  -1.21977    -1.43825    0.124928  
C  3.12126    2.09248   -1.1863     0.444858   -0.410539   0.195263  
C  2.86861    0.782472  -0.807997  -0.00343685 -0.1556    -0.268205  
C  2.02555    0.555218   0.276168  -1.788      -1.01137   -0.968605  
C  1.34528   -0.758358   0.469185   1.37351    -0.371674   0.806467  
C  0.0564924 -1.14332    0.489159   1.46743     0.77055   -0.0244679 
C -0.355864  -2.47558    0.782121   0.493187   -1.73765   -0.0128485 
C  0.408244  -3.49886    1.39384    0.363746    0.482905   0.148196  
C -0.0571531 -4.77986    1.54268   -0.627212   -0.807666   0.295742  
C -1.3173    -5.09845    1.01874    0.23335     0.520389   0.0349261 
N -1.82991   -6.42122    1.11393   -0.566402   -1.15579    1.10526   
O -2.22924   -6.82       2.20758    0.512755    0.522123  -0.856165  
O -1.8603    -7.08381    0.101999  -0.0208933   0.0508432 -0.181254  
C -2.11351   -4.14694    0.394076   0.321419   -0.0791746  0.322338  
C -1.58736   -2.85842    0.300763  -1.83305    -0.418467  -0.199329  
C  1.48059    1.6541     0.907863  -0.301612    0.523319   0.962888  
C  1.82021    2.94524    0.61239    1.23522     1.55272   -0.0951421 
H  4.86121    3.85997   -1.82626    0.739489   -0.84368   -0.396063  
H  5.33661    4.69121   -0.322246  -0.425757   -0.0621316  0.220082  
H  4.55963    5.54305   -1.72777    0.97437    -0.0422081  0.401942  
H  1.61331    4.86011   -2.01173   -0.675691   -0.211634  -0.816888  
H  1.62979    5.9909    -0.710812   0.0694393   0.0311804  0.625286  
H  2.8192     6.16101   -1.98442   -0.154866   -0.119018   0.00738252
H  3.62364    2.23023   -2.12584    0.405513    0.107739  -0.0862974 
H  3.25133   -0.0743581 -1.39293   -0.30436     0.691954   0.296299  
H  2.06848   -1.54819    0.729607  -0.212865    0.223743  -0.182708  
H -0.73354   -0.532386   0.13095   -0.36617     0.787642  -0.0185586 
H  1.38759   -3.28178    1.78907    0.0588029   0.149089   0.0569962 
H  0.452247  -5.58585    2.11029   -0.0750781   0.848692  -0.565319  
H -3.11731   -4.47707    0.0897058  0.604463    0.617571  -0.109784  
H -2.22868   -2.09212   -0.106946  -0.0769437   0.0402733 -0.219262  
H  0.848467   1.51566    1.77182   -0.287521   -0.221625  -0.0767886 
H  1.49816    3.78686    1.25612    0.0157243  -0.64129   -0.585818  
36
Energy=-232.174767236 Properties=species:S:1:pos:R:3:forces:R:3
C -0.208995  5.43207   1.12197   -0.859295  -2.01959    -0.300772 
N  0.109174  4.38279   2.10194    0.576942   1.8796      1.35842  
C -0.508629  4.61081   3.41124    0.330931   0.013461   -0.505156 
C  0.399324  3.10317   1.68819   -0.172278  -1.53349    -0.0647765
C -0.374863  2.48061   0.69296    0.150841  -0.197207   -0.58449  
C -0.05206   1.26933   0.0999453 -0.337174  -0.188911   -0.0856332
C  0.982945  0.516715  0.647801  -0.250531  -1.14752     0.140072 
C  1.38653  -0.830051  0.256011   0.338486  -0.950869   -1.15423  
C  1.26679  -1.28356  -1.00477    0.873671   0.372993   -2.37629  
C  1.89724  -2.36309  -1.82818   -1.35269   -1.80041     2.72057  
C  1.22052  -3.22434  -2.72564   -0.36014    0.730817   -0.271727 
C  1.66788  -4.48718  -3.01686    0.694159  -0.524006   -0.5739   
C  2.80993  -4.96063  -2.3569    -0.13385    0.0873451  -0.0476807
N  3.29581  -6.27588  -2.5926    -0.250987  -0.619876   -1.05222  
O  3.06999  -6.79972  -3.68309   -0.0139799  0.475882    0.737065 
O  3.92138  -6.80894  -1.70464    0.241924  -0.164205    0.240088 
C  3.51401  -4.17402  -1.4541     0.0086437  0.346955   -0.484155 
C  3.01656  -2.89102  -1.22545    2.1629    -0.910049    0.399656 
C  1.62378   1.01989   1.76123    0.877195   0.389195    0.72162  
C  1.38716   2.26465   2.27531   -0.0450069  1.91966     0.115155 
H  0.635516  5.55507   0.489886   0.913489   0.452057   -0.424902 
H -0.552932  6.3762    1.53504    0.136882  -0.373642    0.126618 
H -0.967409  4.95175   0.484333  -0.356931   0.894179   -0.176433 
H -1.3183    3.91936   3.47275   -1.02932   -0.405858    0.389131 
H  0.115488  4.43646   4.27786    0.594046  -0.102394   -0.0299068
H -0.873963  5.63686   3.47428    0.0393317 -0.213588   -0.0514754
H -1.28455   2.94703   0.362763  -0.0639616  0.338531   -0.258502 
H -0.645958  0.856368 -0.736432   0.328683   0.364217    0.6661   
H  1.85405  -1.53747   0.96004   -0.312146   0.760827    0.0067107
H  0.9633   -0.666959 -1.81311   -1.27388    1.47633    -0.0206982
H  0.330034 -2.88844  -3.23224   -0.173538   0.178208    0.0806055
H  1.24061  -5.15657  -3.79188    0.0291758  0.675966    0.741483 
H  4.44093  -4.60746  -1.05139   -0.604937   0.550471    0.0941083
H  3.60002  -2.24162  -0.590955  -0.0378713 -0.00849289  0.256427 
H  2.45184   0.478062  2.1924    -0.0629068 -0.278175    0.0793128
H  2.04214   2.69928   3.05538   -0.605875  -0.468409   -0.410194 
36
Energy=-232.19799368 Properties=species:S:1:pos:R:3:forces:R:3
C  1.42109   -0.387408  5.65681   1.39943    -1.15371      0.250146 
N  1.88671   -1.41693   4.70949   0.317855    0.311072     0.141904 
C  1.68412   -2.80898   5.12067   0.0654599   0.813593     0.114337 
C  1.86156   -1.07999   3.37582  -0.280272   -0.466592    -1.83418  
C  0.765029  -0.385985  2.83417  -0.113547    0.561593    -0.14445  
C  0.733007   0.138777  1.55094  -0.418309   -0.287034     0.10757  
C  1.75325   -0.203507  0.66791  -1.22978    -0.164656    -0.892433 
C  1.64973    0.143495 -0.750228  0.404705    1.11027     -1.31794  
C  0.5535     0.30018  -1.51397  -1.28432     0.746761     0.702524 
C  0.215399   0.942629 -2.80231   2.84292    -1.43743     -1.52509  
C -0.210334   0.219024 -3.94262  -0.452698   -0.300313     0.462568 
C -0.0584345  0.695472 -5.21919  -0.213908    0.592427    -0.81749  
C  0.593402   1.92258  -5.40165  -0.084315    0.0805045    0.206412 
N  0.803337   2.44421  -6.70758   0.126769    0.93226     -0.409309 
O  0.831516   3.66617  -6.85101  -0.00860576 -0.900009     0.278784 
O  0.961801   1.65502  -7.61092  -0.0939166  -0.257563    -0.28646  
C  1.04876    2.67763  -4.3283   -0.762825   -0.0479845    0.11155  
C  0.837553   2.14385  -3.05696   0.492829    1.97271     -0.315062 
C  2.73685   -1.05766   1.12237   1.20337    -0.000301945 -0.104565 
C  2.83469   -1.48107   2.41884   0.209393    0.146452     1.85989  
H  0.782965  -0.902505  6.33159  -1.07177     0.0251074    0.682504 
H  0.972192   0.530501  5.2877    0.254323   -0.355669    -0.307845 
H  2.34297   -0.202884  6.23002  -0.25298     0.744486     0.0932421
H  0.813852  -3.13977   4.60042  -0.955512   -0.67103     -0.187088 
H  2.47538   -3.50585   4.87728   0.53778     0.296204    -0.211022 
H  1.52839   -2.85707   6.1994    0.0182782   0.0491564   -0.145987 
H -0.12007   -0.251143  3.42792  -0.0618087   0.262082     0.407492 
H -0.118137   0.748059  1.19442   0.573978   -0.48139      0.373317 
H  2.60137    0.384314 -1.2513   -0.223199   -0.389278     0.215003 
H -0.432553   0.237556 -1.12733  -0.773528   -1.0257       1.42356  
H -0.698814  -0.735298 -3.82813   0.00514664 -0.137721     0.199178 
H -0.47208    0.222961 -6.13402   0.426069    0.0485743    0.912897 
H  1.47384    3.66207  -4.57204  -0.0720881  -0.614689     0.532583 
H  1.11123    2.75774  -2.21258   0.31895    -0.0480403    0.138976 
H  3.56015   -1.3183    0.474745 -0.0789899  -0.131317    -0.312678 
H  3.73208   -2.0184    2.78271  -0.76488     0.177173    -0.402831 
36
Energy=-232.344287163 Properties=species:S:1:pos:R:3:forces:R:3
C  4.40953   -3.70063  -2.61774   -1.7973     0.170423   0.492536 
N  3.67867   -3.94799  -1.36352    0.41955   -1.01982   -0.633431 
C  4.31512   -4.93957  -0.491943  -0.178473   0.355427  -0.466043 
C  2.94905   -2.91686  -0.818316  -0.481306   1.0233     1.38368  
C  3.4593    -1.60653  -0.809201  -0.129956   0.514852  -0.322098 
C  2.72709   -0.488794 -0.438249   0.271994   0.226694   0.148666 
C  1.48025   -0.677411  0.151357  -0.176547   0.756273   0.977531 
C  0.630261   0.362524  0.721083  -0.635994   1.21477   -0.158492 
C  0.666864   1.64353   0.312122  -0.598845   1.63582   -2.19102  
C -0.281893   2.80609   0.334687   0.545465  -0.86799    3.39873  
C  0.0543743  4.16652   0.537945   0.631018  -0.175776  -0.586391 
C -0.813772   5.06607   1.10084   -0.75851    0.576799  -0.183768 
C -2.06193    4.6051    1.54084    0.129344   0.0319168 -0.0120045
N -2.98693    5.48576   2.16561    0.249238   1.18221   -0.0630313
O -2.77719    6.69698   2.10626   -0.0204405 -0.825968   0.0141314
O -3.94478    4.9931    2.71676   -0.36378   -0.0469157  0.218754 
C -2.45079    3.28066   1.38542    0.147335   0.0539192 -0.647489 
C -1.52748    2.42703   0.781545  -2.47904   -0.156342   0.305191 
C  1.04875   -1.97406   0.341283  -0.731319  -0.977479  -0.0707736
C  1.71419   -3.07197  -0.129311   0.721515  -1.22097   -1.25648  
H  4.67749   -4.66713  -2.96692    0.63746   -0.706029  -0.378473 
H  5.25705   -3.02111  -2.60121    0.0194418  0.0458677  0.177708 
H  3.61634   -3.36574  -3.30417    0.518385   0.413264  -0.0480871
H  4.8637    -4.37857   0.230418   0.87347    0.158495   0.810387 
H  3.65421   -5.5949    0.0600425 -0.613286   0.0388229 -0.152149 
H  4.98494   -5.57087  -1.07762   -0.0814307  0.156457   0.0601348
H  4.48165   -1.43601  -1.09179    0.171574  -0.0532276 -0.424967 
H  3.14325    0.532091 -0.524177  -0.178877  -0.816218   0.0812861
H -0.131339   0.142553  1.48675    0.589699  -0.39569   -0.406239 
H  1.25115    1.96962  -0.511277   1.73478   -0.610399  -0.587386 
H  1.01542    4.54048   0.223322   0.225538  -0.125447  -0.031414 
H -0.642959   6.15962   1.17985    0.205915  -0.988396   0.0160865
H -3.47911    3.03706   1.68947    0.766072  -0.267923  -0.151089 
H -1.84848    1.4166    0.579746   0.0155811 -0.161616   0.182757 
H  0.0732976 -2.15647   0.766016  -0.046701   0.125821   0.267225 
H  1.24997   -4.07729  -0.112797   0.398435   0.735076   0.236018 
36
Energy=-233.858555451 Properties=species:S:1:pos:R:3:forces:R:3
C  6.09103   2.0508    2.15101   -0.30826     0.0285355  0.247215 
N  5.41538   0.79846   2.41011    1.00205     0.189682   0.578076 
C  5.94068  -0.050937  3.46458   -0.285244    0.0479599 -0.556918 
C  4.26206   0.483395  1.75178   -0.638063   -0.337263  -0.495377 
C  3.20392   1.39799   1.57374    0.352483    0.0750817  0.285641 
C  2.0768    1.06136   0.867356   0.0744019   0.522772   0.184305 
C  1.93061  -0.182264  0.272065  -0.268695   -0.382727  -0.244059 
C  0.767142 -0.5681   -0.500381   0.338525    0.0630934  0.439812 
C -0.240341  0.237712 -0.872067  -0.547064   -0.205193  -0.363478 
C -1.45439  -0.156928 -1.57468    0.484233   -0.355579   0.260297 
C -1.72428  -1.49145  -1.94475   -0.0725682   0.195666  -0.165985 
C -2.90435  -1.80169  -2.58681   -0.0748448   0.30115    0.158076 
C -3.85559  -0.803423 -2.82758    0.28283    -0.169166   0.0281642
N -5.08625  -1.1281   -3.47765   -0.163328   -0.362293   0.190141 
O -5.28212  -2.28003  -3.83703    0.272746    0.333292   0.0935632
O -5.90059  -0.234909 -3.60261   -0.12155     0.138274  -0.136234 
C -3.62087   0.510063 -2.42206    0.165291   -0.30955   -0.141701 
C -2.41765   0.825138 -1.83386   -0.26695    -0.291589   0.0632694
C  2.95487  -1.11225   0.476487   0.307477    0.0620677  0.247549 
C  4.09171  -0.798354  1.1945    -0.225541    0.0858495 -0.189003 
H  6.95442   1.89835   1.49452    0.217735   -0.100081   0.295455 
H  6.38627   2.60488   3.06776   -0.135326   -0.474074  -0.438362 
H  5.39725   2.64761   1.58214   -0.139738    0.495384  -0.110145 
H  5.4167   -0.99162   3.43341   -0.152403   -0.391395  -0.0172606
H  7.00974  -0.258614  3.39694    0.00829124  0.258451  -0.196992 
H  5.71254   0.402004  4.42036    0.146788    0.240461   0.456647 
H  3.25139   2.3724    2.05404    0.0712987  -0.168979  -0.145403 
H  1.27987   1.78324   0.80848   -0.0656937   0.0818788 -0.0590145
H  0.763387 -1.62288  -0.715698  -0.198325   -0.140753  -0.235532 
H -0.209699  1.28946  -0.640501   0.127894    0.112531   0.0661022
H -0.997656 -2.2722   -1.74364   -0.201517    0.190264  -0.0455294
H -3.15831  -2.80279  -2.8768     0.0831674  -0.256081  -0.089419 
H -4.39481   1.23126  -2.59437   -0.0828932   0.282884  -0.0243172
H -2.23419   1.82719  -1.50601    0.0626063   0.344162   0.0246032
H  2.85647  -2.09867   0.0574764  0.0374105  -0.138725  -0.119444 
H  4.89229  -1.52368   1.25453   -0.0872242   0.0340095  0.155258 
36
Energy=-233.38345011 Properties=species:S:1:pos:R:3:forces:R:3
C  5.36602   3.63798    1.086      0.247491   0.0527505   0.646401   
N  5.29259   2.26618    1.54279   -0.04147    0.767314   -0.0295206  
C  6.30181   1.73764    2.44418   -0.195345  -0.104746   -0.717157   
C  4.19158   1.53356    1.20538   -0.864328  -0.849428   -0.246212   
C  2.87578   2.02796    1.31528    0.576288   0.249585    0.254527   
C  1.79402   1.27977    0.924507  -0.174985   0.347322   -0.0713153  
C  1.9389    0.0132183  0.379346   0.310183   0.139021   -0.345036   
C  0.830616 -0.772593  -0.128615  -0.596647  -0.185938    0.0539874  
C -0.243873 -0.339984  -0.807459   0.20868    0.323482   -0.157458   
C -1.4303   -1.05958   -1.26537    0.304095  -1.17382     0.404583   
C -1.32871  -2.3342    -1.86182   -0.116554   0.329666    0.0927378  
C -2.4711   -3.04056   -2.17337   -0.387009   0.137502    0.296445   
C -3.72913  -2.51642   -1.85397    0.603797  -0.0649422   0.0555637  
N -4.90785  -3.26471   -2.15945   -0.444933  -0.456004    0.230531   
O -4.90481  -4.4782    -2.01151    0.379051   0.543414   -0.176708   
O -5.88104  -2.6314    -2.51773   -0.0191811  0.106336   -0.000266862
C -3.83988  -1.27943   -1.21964    0.0738646 -0.319076   -0.5364     
C -2.69984  -0.553081  -0.963344   0.220218  -0.214329   -0.0550366  
C  3.23576  -0.504688   0.303626   0.108338   0.0824587   0.237888   
C  4.33697   0.226315   0.702948  -0.239861   0.10035    -0.0398618  
H  4.85962   4.30418    1.79267   -0.281825   0.22394    -0.195685   
H  5.02051   3.82942    0.04745    0.0522596 -0.505574    0.754747   
H  6.41372   3.87794    1.16264    0.482224   0.385967   -0.310092   
H  7.04253   1.24698    1.83508    0.783067  -0.315958   -0.169278   
H  6.81129   2.47833    3.06256   -0.405186   0.169508   -0.142296   
H  5.85854   0.975429   3.0713    -0.193757  -0.0207966   0.2643     
H  2.70486   2.99926    1.77329    0.123584  -0.150139   -0.19549    
H  0.810324  1.68941    1.08013   -0.19577    0.00673697 -0.0995751  
H  0.927699 -1.79477    0.194913  -0.299101  -0.472119   -0.282086   
H -0.314073  0.689787  -1.1163     0.257113   0.470225    0.276941   
H -0.354781 -2.75285   -2.09462   -0.178679   0.149083    0.0863297  
H -2.44362  -4.01708   -2.6166     0.142018  -0.19612    -0.171975   
H -4.82226  -0.937494  -0.96115   -0.177521   0.237124    0.0911238  
H -2.77357   0.390445  -0.463766  -0.0296352  0.319023    0.132946   
H  3.37973  -1.49908   -0.0820282  0.0299666 -0.132759   -0.139401   
H  5.32542  -0.185261   0.547463  -0.0604497  0.0209448   0.2018     
36
Energy=-233.026215449 Properties=species:S:1:pos:R:3:forces:R:3
C  6.32855  -2.67978    0.112391    0.406533  -0.0419385 -0.458115 
N  5.77087  -1.58864   -0.657958   -0.130284  -0.338306  -0.064002 
C  6.60087  -0.867376  -1.60677    -0.404303  -0.302045   0.508269 
C  4.43391  -1.33558   -0.551709   -0.91782    0.421322   0.0622083
C  3.45521  -2.35024   -0.573243    0.500426   0.0567934 -0.109449 
C  2.12226  -2.06374   -0.418756   -0.641375  -0.237643   0.0855333
C  1.67164  -0.769489  -0.208567    0.141446   2.73715   -0.0078632
C  0.339213 -0.215196   0.0604722  -0.692591  -1.77274    0.0434347
C -0.179241  1.02314    0.0762034   0.481694   1.50986   -0.0663148
C -1.49144   1.61119    0.420819   -0.286645  -2.01849   -0.351116 
C -2.17646   2.61816   -0.291579    0.586018  -0.11776    0.333453 
C -3.49567   2.89158    0.00165794 -0.0174679 -0.277789   0.363274 
C -4.16974   2.13872    0.970256    0.225847  -0.318176  -0.165299 
N -5.55013   2.38932    1.24433    -0.167189   0.0775585  0.42585  
O -6.20036   1.56147    1.86587     0.448001   0.142095  -0.319844 
O -5.99103   3.46418    0.8882     -0.158919   0.106471  -0.204369 
C -3.5169    1.10818    1.64598    -0.0403992  0.405382  -0.045695 
C -2.18471   0.877692   1.39079    -0.676074   0.108705  -0.0708228
C  2.62832   0.250424  -0.226632    1.28688   -0.167562  -0.248367 
C  3.97313  -0.0145906 -0.393142   -0.212136   0.015328   0.0913629
H  6.99662  -3.27332   -0.520893   -0.213091  -0.283827  -0.0232041
H  5.59973  -3.33366    0.637614    0.340192   0.701143  -0.624482 
H  6.96646  -2.20279    0.838112    0.381145  -0.0362169  0.763891 
H  5.9768   -0.177096  -2.14941    -0.266585   0.277695  -0.101523 
H  7.42204  -0.301914  -1.16345     0.0424105 -0.155427   0.253939 
H  6.98722  -1.57364   -2.32972     0.38482   -0.261298  -0.211503 
H  3.75197  -3.37673   -0.774889   -0.0269007  0.222745   0.137829 
H  1.41653  -2.87351   -0.495712   -0.205227  -0.139281   0.0830716
H -0.262747 -1.08826    0.245778   -1.09754    0.0419114  0.185473 
H  0.448714  1.87838   -0.110785    0.694349   0.0328525 -0.503704 
H -1.66322   3.19226   -1.05642    -0.0700124 -0.17797    0.084171 
H -4.0605    3.63931   -0.520517    0.0165372  0.23213   -0.162458 
H -4.08545   0.535301   2.35121    -0.0407381 -0.192231   0.229656 
H -1.67902   0.0797015  1.89353     0.147863  -0.174817   0.183436 
H  2.3076    1.27012   -0.101628    0.143162   0.0110737  0.0850754
H  4.68241   0.79885   -0.316657    0.0379747 -0.0867013 -0.181792 
36
Energy=-233.808315046 Properties=species:S:1:pos:R:3:forces:R:3
C  2.89181   -1.04422  -5.31801   0.311073  -0.209581    0.271525  
N  2.90674   -1.9196   -4.16663   0.413037  -0.200343    0.0505434 
C  3.55641   -3.21676  -4.25047  -0.417915   0.369375   -0.6087    
C  2.42748   -1.48427  -2.96513  -0.460883   0.335542    0.870838  
C  2.7273    -0.213765 -2.43244   0.218791  -0.181909   -0.411126  
C  2.19166    0.20889  -1.242     0.232943   0.373797   -0.281347  
C  1.31073   -0.577792 -0.515745 -0.275823  -0.0721175   0.280074  
C  0.694309  -0.149057  0.723505  0.283845  -0.155293   -0.138311  
C  0.62894    1.10813   1.1901   -0.299414   0.350863    0.338099  
C  0.0839959  1.56316   2.4633    0.031262  -0.835323   -0.0631748 
C -0.747219   0.741771  3.25396  -0.0188529  0.281561    0.0239776 
C -1.19428    1.1916    4.47824   0.237872   0.242151    0.00254837
C -0.784865   2.44086   4.95893   0.358307  -0.0597732  -0.132924  
N -1.20926    2.89151   6.24742  -0.249561   0.384238   -0.0256522 
O -0.685061   3.87913   6.74167   0.0263288 -0.413133   -0.330275  
O -2.13099    2.28889   6.76103  -0.0665724 -0.185178    0.229324  
C  0.0762118  3.24037   4.20785  -0.274895  -0.283093   -0.00949446
C  0.472912   2.81196   2.96203  -0.0701898 -0.163911    0.193776  
C  1.03802   -1.85627  -1.01264   0.227448  -0.160843   -0.247093  
C  1.57625   -2.30611  -2.20194  -0.0764488  0.207579    0.131801  
H  2.41458   -1.54388  -6.16786   0.331865  -0.154745   -0.0158167 
H  3.88783   -0.644    -5.60501  -0.390069  -0.333973    0.0874808 
H  2.23987   -0.225766 -5.06066  -0.0761615  0.459624    0.0455867 
H  4.50267   -3.07261  -4.74466   0.619358   0.0111751  -0.192946  
H  3.7439    -3.73491  -3.30869  -0.336865   0.483103    0.0206746 
H  2.95612   -3.83913  -4.90088  -0.188067  -0.583892   -0.161032  
H  3.44379    0.42564  -2.94255  -0.218544  -0.141774   -0.0165694 
H  2.49741    1.16805  -0.859621 -0.0272235  0.126561    0.0618936 
H  0.329288  -0.988008  1.29083  -0.262809   0.0338024   0.31185   
H  1.0046     1.9277    0.600254  0.214062  -0.00681885 -0.236203  
H -1.05247   -0.235422  2.89353   0.0779477  0.247244    0.0730921 
H -1.81785    0.59873   5.11893  -0.201834  -0.199985    0.0278647 
H  0.391796   4.17157   4.63456   0.126508   0.265772   -0.025109  
H  1.14519    3.41172   2.38445   0.157719   0.244497   -0.208888  
H  0.385738  -2.50563  -0.454846 -0.162271  -0.0883378   0.038814  
H  1.26989   -3.27007  -2.58604   0.206031   0.0131393   0.0448994 
36
Energy=-232.8121303 Properties=species:S:1:pos:R:3:forces:R:3
C  6.07765   -0.165126  -2.88867   -0.13808     0.361247  -0.17579  
N  5.70869    0.698783  -1.78874    1.0076      0.630846  -0.180992 
C  6.68415    1.62912   -1.24566    0.11789    -0.850205  -0.049968 
C  4.42369    0.726141  -1.32957   -1.21018    -0.165394   0.410458 
C  3.3037     0.799881  -2.18281    0.694628    0.200725   0.0344957
C  2.02376    0.780127  -1.68877   -0.497351    0.0907937 -0.0496806
C  1.76499    0.661283  -0.331846   1.22535    -1.16305    0.833577 
C  0.467323   0.457862   0.305141  -1.49358     0.0446797 -0.186068 
C -0.148779  -0.629819   0.794911   1.1761      0.075262  -0.172344 
C -1.49222   -0.858517   1.33644   -0.773591    1.52799    0.194834 
C -1.89181   -0.336219   2.58475    0.191772   -0.339566  -0.43534  
C -3.21175   -0.419911   2.97438   -0.526219   -0.13084   -0.382403 
C -4.16364   -0.977601   2.11284    0.615677   -0.0188651 -0.294971 
N -5.54192   -1.03832    2.48684   -0.669261   -0.294437   0.662364 
O -6.12461   -2.11091    2.41983    0.510226    0.488538  -0.334853 
O -6.04956   -0.0205865  2.91468    0.141198    0.0288239 -0.047299 
C -3.78862   -1.4523     0.856335  -0.057856   -0.156588   0.721958 
C -2.46121   -1.41906    0.495994   0.203817    0.26338    0.213815 
C  2.86753    0.629177   0.5279     0.301971   -0.0248123 -0.286012 
C  4.16354    0.660604   0.0526346 -0.0222258   0.0214502 -0.246327 
H  6.00459   -1.22198   -2.61052    0.324728    0.0396372  0.191949 
H  7.07545    0.059852  -3.32271   -0.685203   -0.0925325  0.515029 
H  5.3199    -0.0107351 -3.63907   -0.0786068  -0.0929977 -0.813794 
H  7.45597    1.74493   -1.98816    0.33676     0.208874  -0.304292 
H  6.32241    2.62318   -0.97815   -0.427243   -0.290418  -0.0767068
H  7.14543    1.16071   -0.386271   0.338604    0.137842   0.598932 
H  3.45225    0.93451   -3.25156   -0.0380242  -0.135691   0.222109 
H  1.20917    0.891486  -2.38428   -0.231134   -0.140546  -0.0713732
H -0.0254282  1.41293    0.242007  -0.93959     0.158193   0.295701 
H  0.369451  -1.57311    0.84361    0.628177   -0.217703  -0.350697 
H -1.16046    0.113797   3.24853   -0.119432   -0.0673666 -0.202083 
H -3.5644    -0.0270348  3.90824    0.075831    0.0869618  0.282107 
H -4.55916   -1.83553    0.217427  -0.0493141  -0.171393  -0.268737 
H -2.16577   -1.76746   -0.471783   0.110557   -0.118577  -0.303113 
H  2.70089    0.572766   1.58965   -0.0369709  -0.103729   0.149078 
H  4.98224    0.549524   0.751206  -0.00702676  0.209468  -0.0935645
36
Energy=-233.467177541 Properties=species:S:1:pos:R:3:forces:R:3
C  5.47661  -3.56572  -1.10785  -0.35842    -0.534162     0.124674 
N  4.27075  -3.31367  -1.86727   0.777632    0.156338    -0.450096 
C  3.9823   -4.13457  -3.03014   0.0958274   0.532143     0.440516 
C  3.39679  -2.35652  -1.43966  -0.664091    0.936095     0.0289665
C  2.96877  -2.24919  -0.100584  0.300075   -0.46336     -0.245014 
C  2.12378  -1.24652   0.303607  0.131198   -0.247158     0.302511 
C  1.66852  -0.274949 -0.574523  0.00983986  0.253064    -0.227809 
C  0.785817  0.807131 -0.18816  -0.170937   -0.364532     0.278265 
C  0.335271  1.05394   1.05224  -0.675084   -0.681037    -0.945426 
C -0.725396  2.00351   1.39821   0.0186736   0.663798     0.186899 
C -2.09319   1.9605    1.05466   0.745516   -0.126175    -0.19651  
C -2.93999   2.96342   1.47672   0.24822     0.200928     0.468203 
C -2.45465   3.99719   2.28611   0.00770545 -0.482265    -0.288402 
N -3.34041   5.024     2.73742  -0.426933    0.0713189    0.370776 
O -4.5438    4.80966   2.75706   0.545141   -0.0969766   -0.249092 
O -2.83335   6.05906   3.12221   0.0327879   0.0841127   -0.0211445
C -1.11504   4.02344   2.67281  -0.406219    0.114823    -0.257939 
C -0.262152  3.05212   2.20153  -0.603802   -0.000926991  0.283869 
C  2.0526   -0.394521 -1.91392   0.190069   -0.241162    -0.0421919
C  2.89191  -1.40293  -2.34421  -0.0877192   0.15018      0.260149 
H  5.52995  -2.94345  -0.208078 -0.00208474  0.175429    -0.500438 
H  6.41815  -3.49306  -1.69337  -0.665244    0.146519     0.139144 
H  5.35462  -4.57606  -0.753675  0.579686   -0.822212     0.320503 
H  3.09541  -3.74977  -3.50529  -0.293244    0.189987    -0.182209 
H  4.77685  -4.16836  -3.77722   0.207935    0.0810095    0.204807 
H  3.74759  -5.13641  -2.69554   0.111353   -0.540231     0.046575 
H  3.26474  -3.00874   0.619063  0.0726969   0.17613     -0.164416 
H  1.78999  -1.24559   1.32746   0.0238434   0.0520498    0.132276 
H  0.478252  1.39662  -1.03483  -0.294103    0.312569     0.054331 
H  0.659293  0.445242  1.88003   0.181805    0.0169505    0.123986 
H -2.47796   1.15102   0.44253   0.147935    0.123936     0.105248 
H -3.98856   2.96753   1.25024  -0.207533   -0.083932    -0.181462 
H -0.799114  4.81405   3.32391   0.216302    0.186685     0.11991  
H  0.764219  3.05549   2.50452   0.322028    0.0516757    0.0348031
H  1.68798   0.323152 -2.62824   0.00350217  0.155389    -0.115722 
H  3.22687  -1.40463  -3.373    -0.114358   -0.147        0.0414583
36
Energy=-233.144916847 Properties=species:S:1:pos:R:3:forces:R:3
C  4.00165  -4.96921  -0.515241  -0.135298   -0.0402726   0.47473  
N  2.61517  -4.61514  -0.726153  -0.219959   -1.30193     0.046031 
C  1.64608  -5.67797  -0.93304    0.522687    0.418546   -0.711536 
C  2.20312  -3.31971  -0.604252  -0.267452    1.03199     0.0743418
C  2.58745  -2.48823   0.467565   0.04197    -0.456607   -0.0899163
C  2.19066  -1.17647   0.535048   0.208019   -0.128679    0.412477 
C  1.41522  -0.594707 -0.456204  -0.367555    0.195771   -0.125233 
C  0.948413  0.777527 -0.43119   -0.0186614   0.232179    0.239458 
C  0.970918  1.59508   0.633518  -0.169625    0.545698    2.02489  
C  0.394948  2.92487   0.938319   0.438376   -0.23947    -2.01928  
C  0.761502  3.83176   1.95513   -0.123188   -0.810947   -0.189762 
C  0.272709  5.12086   1.93567   -0.459619    0.037106   -0.434085 
C -0.546399  5.54484   0.882739   0.587105   -0.51467    -0.0455244
N -1.01621   6.89435   0.846989  -0.43388     0.776385   -0.376214 
O -0.703997  7.62142  -0.0848657  0.00480577 -0.693577    0.378063 
O -1.76393   7.23083   1.74378    0.200788   -0.0176439   0.173645 
C -0.875207  4.67155  -0.153625  -0.0196436   0.334773    0.396953 
C -0.432268  3.37007  -0.0994692 -0.127501    0.836775    0.11999  
C  0.993073 -1.42005  -1.50329    0.210706   -0.304154   -0.0547274
C  1.37037  -2.74581  -1.58385    0.134994    0.244584    0.119402 
H  4.61855  -4.69258  -1.37696   -0.126408   -0.292958   -0.194764 
H  4.15803  -6.03556  -0.244975  -0.300417    0.724179   -0.276382 
H  4.33906  -4.34346   0.294516   0.533905   -0.0230361   0.493187 
H  2.1072   -6.38819  -1.59891    0.114156   -0.54265    -0.302457 
H  1.31977  -6.2153   -0.0411923  0.122752    0.277794    0.300546 
H  0.788705 -5.27267  -1.45397   -0.305348    0.0373085   0.123215 
H  3.16183  -2.90633   1.29078   -0.0311672   0.0966916  -0.220968 
H  2.47208  -0.604801  1.40319    0.108516    0.128561    0.0319777
H  0.551622  1.08962  -1.38203   -0.184523    0.225914   -0.107642 
H  1.37244   1.25383   1.57324    0.486936   -0.707906    0.0670117
H  1.41131   3.51293   2.76389   -0.0429265   0.0381924  -0.192131 
H  0.532407  5.84842   2.67999    0.115548   -0.00645119  0.29714  
H -1.47371   5.05323  -0.956693  -0.170395   -0.0458563  -0.277633 
H -0.667104  2.69658  -0.897288  -0.178202   -0.0848497  -0.135617 
H  0.360795 -1.00848  -2.27082   -0.0574634   0.0633321  -0.170051 
H  1.08715  -3.3207   -2.45557   -0.0920306  -0.0341135   0.150863 
36
Energy=-232.904805068 Properties=species:S:1:pos:R:3:forces:R:3
C -0.380956    3.30639    4.32888   -0.646227   0.40355    -0.235907 
N -1.18231     2.33677    3.61297   -0.0214586  0.161494    0.339431 
C -2.54533     2.05949    4.0334     0.920479  -0.289032    0.390998 
C -0.6799      1.76872    2.4782     0.460373  -0.770154   -1.08074  
C -0.0634864   2.51475    1.45287   -0.545789   0.0706086   0.532288 
C  0.471042    1.90576    0.34556    0.18974   -0.00849771 -0.530733 
C  0.456033    0.528196   0.189295   0.23271   -1.05687     1.63876  
C  1.1316     -0.25394   -0.84211    0.602797   0.368263   -1.47358  
C  2.25801    -0.984487  -0.845696   0.956615  -0.146608    1.07469  
C  3.11511    -1.59087   -1.88792   -1.93563    0.0543179  -0.892973 
C  3.79603    -2.82475   -1.82011   -0.096351   0.640939    0.333428 
C  4.3498     -3.36802   -2.95996   -0.0896226  0.347818   -0.296881 
C  4.19486    -2.72183   -4.19194   -0.395784   0.141811    0.208163 
N  4.72794    -3.30407   -5.38367    0.367383   0.167973   -0.346202 
O  4.44695    -2.81576   -6.46859   -0.106061  -0.124092    0.591941 
O  5.49704    -4.23402   -5.24148   -0.0206993 -0.219952   -0.043962 
C  3.48147    -1.52673   -4.2792     0.391465  -0.173106    0.116534 
C  2.98066    -0.959591  -3.13006    0.199284  -0.438644   -0.469405 
C -0.189232   -0.21961    1.17935   -0.0795327  0.279045    0.339401 
C -0.744746    0.374156   2.29529    0.108223   0.226261   -0.131081 
H  0.428453    3.70271    3.70643   -0.0363948 -0.466208    0.216575 
H  0.00969459  2.96109    5.31009   -0.207816  -0.108147   -0.588301 
H -1.05612     4.13158    4.48485   -0.107701   0.750402    0.58307  
H -2.52202     1.96325    5.10606   -0.209907  -0.00275745  0.641296 
H -3.29184     2.81359    3.77915    0.208948   0.235077   -0.294907 
H -2.84438     1.09693    3.63999   -0.160503  -0.0275276  -0.243366 
H -0.0609723   3.60075    1.50776    0.0810088 -0.238553    0.0553432
H  0.882776    2.53079   -0.428718   0.245192   0.0323417  -0.133086 
H  0.568101   -0.0696487 -1.74069    0.210313  -0.316221   -0.903861 
H  2.80207    -1.15014    0.0693434 -0.34339    0.205021    0.899291 
H  3.90288    -3.33876   -0.870172  -0.110207   0.0854216  -0.155672 
H  4.86618    -4.30832   -2.95968    0.134893  -0.190302    0.161212 
H  3.35745    -1.08946   -5.24988   -0.0700164  0.216512   -0.197239 
H  2.4193     -0.0503663 -3.18878   -0.0850741  0.267731   -0.0222231
H -0.249489   -1.28866    1.07086    0.0841916 -0.164748    0.0167141
H -1.15921    -0.253456   3.07307   -0.125452   0.0868337  -0.09902  
36
Energy=-232.984925469 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85743  -0.667474   -1.23443     0.235225    0.69224   -0.0479579 
N  6.10617   0.00679258 -0.196835    1.07153    -0.495334  -0.46331   
C  6.80037   0.826953    0.780406   -0.48917    -0.458927  -0.0327606 
C  4.74403  -0.0753628  -0.221437   -1.29721    -0.103932   0.304297  
C  3.98268   0.124548   -1.39115     0.765679    0.0571488  0.265924  
C  2.61718  -0.0100388  -1.38928    -0.490163    0.0885425 -0.133711  
C  1.91934  -0.373312   -0.247625    0.642787    0.804974   0.887616  
C  0.479283 -0.497055   -0.0599514  -1.46175     0.278541  -0.597532  
C -0.437749  0.483221   -0.0350934   0.32318     0.949341  -0.183446  
C -1.90154   0.549377    0.145123   -0.0258468  -1.895     -0.262353  
C -2.8143    1.08571    -0.787586    0.532918    0.12413    0.429263  
C -4.16708   0.87412    -0.625507   -0.0202013  -0.257127   0.385815  
C -4.63212   0.0872972   0.434684    0.448483   -0.178512  -0.00885826
N -6.02971  -0.173594    0.58322    -0.379896    0.204573   0.344658  
O -6.41836  -0.827636    1.54011     0.406874    0.152831  -0.443085  
O -6.77282   0.333852   -0.233379   -0.122441   -0.0861007 -0.132506  
C -3.73577  -0.488771    1.3344     -0.236483    0.437003  -0.109322  
C -2.39157  -0.227016    1.20181    -0.42377    -0.0910434 -0.233141  
C  2.6587   -0.533787    0.928548    0.410808   -0.0540521 -0.134708  
C  4.03183  -0.390702    0.951505   -0.0916232  -0.137175  -0.303888  
H  6.47212  -0.417735   -2.22882    -0.0818348  -0.346406   0.0858398 
H  6.96132  -1.7675     -1.11712    -0.328423    0.561241   0.0921388 
H  7.83139  -0.209858   -1.17859     0.655593   -0.197875  -0.208233  
H  6.39027   0.599587    1.75022    -0.00751111 -0.0396318  0.599204  
H  7.87955   0.672554    0.826559   -0.241768   -0.167728  -0.300916  
H  6.58473   1.86943     0.586828    0.128212    0.50622   -0.138416  
H  4.47723   0.449847   -2.3033     -0.091467   -0.186725   0.180981  
H  2.08439   0.205453   -2.29999    -0.18378    -0.0657629 -0.131646  
H  0.205229 -1.53647    -0.00129117 -0.542512   -0.256144   0.156161  
H -0.133079  1.51498    -0.0932862   0.853805    0.288954  -0.361911  
H -2.45713   1.68117    -1.62177    -0.00813632 -0.175981   0.133838  
H -4.89747   1.25187    -1.31445    -0.0535764   0.192626  -0.200327  
H -4.13692  -1.11404     2.10701     0.0124444  -0.155501   0.256808  
H -1.69476  -0.676345    1.87844     0.206476   -0.101398   0.209828  
H  2.14318  -0.781275    1.84028    -0.0857232  -0.0711817  0.139945  
H  4.56739  -0.606374    1.86653    -0.0307229   0.183176  -0.0442844 
36
Energy=-232.630045958 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86442   -0.834933    0.770424    0.346494     0.0176612 -0.679993 
N  6.09303    0.00937908 -0.116992    0.189267     0.0870572  0.464472 
C  6.73852    0.996715   -0.964934    0.141654    -0.420104   0.580058 
C  4.74399   -0.182506   -0.194979   -1.27546      0.0742228  0.0450392
C  4.15522   -1.45615    -0.332872    0.502496     0.319116  -0.0852627
C  2.79284   -1.61652    -0.363015   -0.60707     -0.386733  -0.0571856
C  1.92658   -0.541645   -0.234252   -0.553854     2.65553    0.27934  
C  0.464304  -0.461      -0.134559   -0.331371    -1.72939   -0.170222 
C -0.421963   0.538808   -0.00256942  0.612921     0.962063  -0.102522 
C -1.88679    0.62671     0.142635   -0.249134    -1.85398   -0.489282 
C -2.75762    1.1429     -0.840187    0.631369     0.050153   0.50999  
C -4.1191     0.965249   -0.714217   -0.319768    -0.28849    0.604781 
C -4.63448    0.231647    0.360759    0.927827     0.191552  -0.0115886
N -6.04149    0.0170901   0.491809   -1.27814      0.269443  -0.247684 
O -6.72769    0.907736    0.97175     0.679031    -0.406603  -0.174924 
O -6.49342   -1.02758     0.0664174   0.267202     0.048999   0.18672  
C -3.77984   -0.325248    1.31168    -0.521213     0.47535   -0.294081 
C -2.4268    -0.0961148   1.21287    -0.175332    -0.0273295 -0.394549 
C  2.49824    0.731088   -0.138629    1.25048      0.199724  -0.0439833
C  3.86643    0.915942   -0.11912    -0.196394    -0.125393   0.0434541
H  6.50539   -1.86952     0.75076    -0.144489     0.306326   0.258028 
H  6.95844   -0.47045     1.81585    -0.310507    -0.0511404 -0.536831 
H  7.83956   -0.858681    0.312544    0.744746    -0.180737   0.239395 
H  6.72062    0.636284   -1.97992    -0.0898842   -0.100138  -0.691515 
H  6.29996    1.99579    -0.954631   -0.0738111   -0.151067   0.288895 
H  7.77828    1.04711    -0.669811    0.198294     0.287029   0.120957 
H  4.79001   -2.32705    -0.477761   -0.148138     0.181136   0.125917 
H  2.40149   -2.60707    -0.522168   -0.166328    -0.209757   0.0760509
H  0.156917  -1.49015    -0.207452   -1.12635     -0.308887   0.0480905
H -0.0842288  1.55928     0.070275    0.65489      0.347764  -0.200658 
H -2.36134    1.69668    -1.68534    -0.024905    -0.185416   0.134969 
H -4.81887    1.32927    -1.44128    -0.000360382  0.222822  -0.240711 
H -4.21874   -0.910429    2.09509     0.0708822   -0.15084    0.300492 
H -1.76173   -0.531462    1.9294      0.200865    -0.107715   0.21778  
H  1.85327    1.59012    -0.0727974   0.119654     0.059062   0.0686769
H  4.26       1.91113     0.039989    0.054437    -0.0713021 -0.172116 
36
Energy=-234.216557732 Properties=species:S:1:pos:R:3:forces:R:3
C  0.994943  -3.96515   -4.04237  -0.089167   -0.0260807   -0.0476589 
N  1.19211   -2.54533   -4.17881  -0.010414    0.0940026   -0.0133123 
C  1.37862   -1.98902   -5.49512   0.0397656   0.0557274    0.00756799
C  1.20953   -1.74069   -3.07966   0.0432955   0.0956097    0.084171  
C  0.89262   -2.23984   -1.8031    0.0202468   0.0111893   -0.00180698
C  0.928402  -1.43537   -0.691398 -0.00380522  0.00994316   0.0369183 
C  1.27205   -0.0801326 -0.775691 -0.0360112   0.0675262    0.0933998 
C  1.31689    0.810437   0.355181 -0.00868004 -0.068141     0.0692969 
C  1.09695    0.488953   1.64905   0.0416796   0.0746629   -0.156461  
C  1.13847    1.39458    2.76891   0.0118481  -0.00764399  -0.0362147 
C  1.41764    2.76628    2.64726  -0.00921397 -0.0263754    0.0498398 
C  1.4419     3.58401    3.75      0.0409983  -0.00208991   0.0887726 
C  1.1934     3.05057    5.01491   0.00390437  0.0547512   -0.02676   
N  1.21611    3.90153    6.15959  -0.0124504  -0.028076     0.0823582 
O  1.43761    5.08585    5.98663   0.0142388   0.0434341   -0.0135047 
O  1.01073    3.39934    7.25113   0.0100797   0.00532109  -0.0702696 
C  0.92116    1.69416    5.16674  -0.0277528  -0.0388511   -0.088975  
C  0.891249   0.885599   4.05486   0.0242142   0.0205516    0.0298071 
C  1.57103    0.419441  -2.05071   0.0478002  -0.0193352    0.0358311 
C  1.55292   -0.377775  -3.16688  -0.0557656  -0.0845234   -0.102349  
H  1.22249   -4.45401   -4.98622  -0.00654856 -0.0164925   -0.0178697 
H -0.0418599 -4.20382   -3.77001   0.0775605  -0.00224308  -0.0161581 
H  1.66255   -4.37371   -3.28205   0.0110882  -0.0317835    0.0231135 
H  0.708265  -1.14175   -5.66521   0.00636696 -0.0194948    0.049434  
H  2.41131   -1.65096   -5.64574  -0.040256   -0.027921    -0.0116648 
H  1.1494    -2.74393   -6.23857   0.008104   -0.0791898   -0.0899102 
H  0.605832  -3.27124   -1.68167  -0.00639022  0.000123766  0.0114531 
H  0.676108  -1.86651    0.266435  0.00397235  0.0107834   -0.0397788 
H  1.55974    1.83431    0.103859 -0.00579093  0.0116685   -0.0128473 
H  0.871243  -0.537018   1.90074  -0.0264818  -0.0235779    0.03955   
H  1.62019    3.19498    1.68101  -0.00195369  0.00265485  -0.0659086 
H  1.66488    4.63687    3.66832  -0.0257981   0.00959891  -0.025345  
H  0.734159   1.30769    6.15507  -0.011915   -0.0421065    0.0444619 
H  0.679671  -0.16687    4.16663  -0.0118885  -0.0274171    0.0162262 
H  1.84332    1.4596    -2.15749  -0.00618573  0.0264057    0.00731057
H  1.80845    0.05869   -4.1207   -0.00869431 -0.0226117    0.0672829 
36
Energy=-233.491074368 Properties=species:S:1:pos:R:3:forces:R:3
C  3.2906     4.84157   2.25019    0.0850368  -0.0672148  0.0339114 
N  2.69102    4.60805   0.961979   0.042383    0.434037   0.108735  
C  2.47393    5.73428   0.0893099 -0.0153171   0.0685611  0.0205632 
C  2.32981    3.35152   0.5792    -0.114539   -0.219123  -0.0664567 
C  2.6677     2.22609   1.35279    0.00205069  0.20064   -0.0656864 
C  2.28801    0.961015  0.978961  -0.295429   -0.258863  -0.118843  
C  1.55597    0.729444 -0.192525  -0.28228     0.477514   0.380854  
C  1.06172   -0.55777  -0.616316  -0.113275   -1.28289   -0.0246081 
C  0.604842  -1.56858   0.155272   0.573003    0.270941   1.50973   
C  0.20508   -2.93502  -0.132173  -0.194536    0.168968  -1.83306   
C  0.37698   -4.11033   0.618417   0.0785426   0.964774   0.106716  
C -0.0313447 -5.3273    0.13102   -0.320195   -0.251067  -0.467385  
C -0.620451  -5.40695  -1.13109    0.243241    0.581537   0.357274  
N -1.04748   -6.67146  -1.6347    -0.255108   -1.0079    -0.457579  
O -2.10239   -7.12237  -1.22797    0.317768    0.254855   0.0390162 
O -0.3347    -7.23398  -2.44793   -0.172817    0.377762   0.26583   
C -0.79695   -4.26047  -1.90013   -0.0523386  -0.371647   0.00218504
C -0.391897  -3.0456   -1.39915   -0.0196103  -0.441426  -0.0850083 
C  1.23481    1.8501   -0.970743   0.127482   -0.177844  -0.00128664
C  1.59594    3.12056  -0.600274   0.199514    0.15789    0.0884779 
H  4.22263    4.28559   2.31192    0.294882   -0.0424851  0.197914  
H  2.63661    4.513     3.069      0.0204597   0.0710819 -0.120008  
H  3.52025    5.89979   2.38491   -0.11947    -0.138682  -0.0702172 
H  2.69853    6.67851   0.593443   0.0397484  -0.270211  -0.0114353 
H  3.0877     5.66984  -0.817635  -0.00801928 -0.0217625  0.0710694 
H  1.42949    5.75653  -0.200162  -0.290276    0.201946  -0.170671  
H  3.2436     2.34371   2.25573   -0.0132939  -0.0216948  0.00879138
H  2.57258    0.129556  1.60719   -0.0331719  -0.0726086 -0.0500198 
H  1.13168   -0.705558 -1.68576   -0.0976823  -0.0995112 -0.158862  
H  0.519432  -1.41406   1.22098    0.342021    0.487157   0.370458  
H  0.836972  -4.0706    1.59067    0.0920182   0.107119   0.122447  
H  0.105053  -6.23704   0.695536   0.0229549   0.0607061  0.0960387 
H -1.25338   -4.3502   -2.87211   -0.0340857   0.0537738 -0.0880485 
H -0.527228  -2.1531   -1.99082   -0.0569445  -0.0815795  0.0190197 
H  0.668671   1.71364  -1.88088   -0.0231521  -0.0202201 -0.0145951 
H  1.30632    3.94733  -1.23124    0.0304361  -0.0925282  0.00473305
36
Energy=-233.035345127 Properties=species:S:1:pos:R:3:forces:R:3
C  3.11203    2.90866   -4.78554    0.103598  -0.0596182  -0.221763  
N  2.26063    1.79738   -4.44844    0.10952   -0.335467   -0.210049  
C  1.65556    1.05022   -5.52209    0.0365706  0.206318   -0.181372  
C  2.03419    1.4606    -3.14799   -0.0606036 -0.0779176   0.251568  
C  2.73071    2.08728   -2.09855   -0.284585  -0.155797   -0.0814483 
C  2.49016    1.76322   -0.786512  -0.386503  -0.338497    0.934197  
C  1.54892    0.788833  -0.430842  -1.02626   -1.87638    -1.01336   
C  1.13784    0.198751   0.842631   0.893124   0.938128    1.60342   
C  0.74143   -1.01912    1.27329    1.23067    0.731837   -1.83853   
C  0.527318  -1.49481    2.6229    -0.739141   0.586106    1.36452   
C  1.50114   -1.95411    3.52568   -0.158563   0.265275   -0.755242  
C  1.16896   -2.28821    4.81539   -0.460444  -0.313841    0.325167  
C -0.155077  -2.17922    5.24124    0.196695   0.112948   -0.437419  
N -0.499208  -2.52385    6.58205   -0.203397  -0.0991598   0.753135  
O -0.0948418 -3.58487    7.02055    0.101916   0.224574   -0.201006  
O -1.17804   -1.73759    7.21988    0.0781939 -0.171965   -0.376691  
C -1.14226   -1.73409    4.36698    0.100655  -0.0357015   0.362031  
C -0.797406  -1.39432    3.07989    0.218978  -0.142021   -0.0540235 
C  0.868086   0.153524  -1.47846    0.184228   0.210265   -0.728212  
C  1.08918    0.478918  -2.79259    0.0905831  0.120986    0.0137516 
H  2.52663    3.82456   -4.78034   -0.0737205  0.349903   -0.0737104 
H  3.56276    2.79152   -5.78014   -0.179302  -0.151058    0.261576  
H  3.90862    3.01402   -4.04726    0.058824  -0.0422076  -0.362087  
H  1.07476    1.70301   -6.17991    0.0682177  0.094498   -0.0213942 
H  2.40427    0.524177  -6.12717    0.0306225  0.102986    0.0750088 
H  0.97523    0.319143  -5.10041    0.105293   0.00129021 -0.397391  
H  3.47755    2.83313   -2.31474   -0.0775706  0.00128602  0.236926  
H  3.05172    2.27304   -0.0172822  0.0220539 -0.016211    0.104397  
H  1.27025    0.992495   1.56574   -0.0291224 -0.176749    0.927986  
H  0.625942  -1.81539    0.55252    0.0272969 -0.139559   -0.328945  
H  2.52645   -2.05297    3.2136     0.102629   0.0900891  -0.139666  
H  1.9077    -2.65121    5.51353    0.0555769  0.0242293  -0.0307614 
H -2.15729   -1.6605     4.72111   -0.0839948  0.0377212  -0.00909429
H -1.55873   -1.04758    2.39791   -0.001719   0.0234293  -0.00478054
H  0.132015  -0.602354  -1.24538    0.0343782  0.0627872  -0.0593894 
H  0.522923  -0.0325627 -3.55634   -0.0847055 -0.0525061   0.312651  
36
Energy=-233.643498522 Properties=species:S:1:pos:R:3:forces:R:3
C  3.2867     1.67431    5.02875   0.134249    0.026504     0.0231356
N  3.07429    2.45183    3.83555   0.278544    7.76154e-05 -0.114372 
C  3.36175    3.86381    3.86056  -0.103039    0.00114549  -0.020416 
C  2.59843    1.86304    2.70297  -0.151749   -0.0996356   -0.203451 
C  2.44274    0.467647   2.61443  -0.0326377   0.114828    -0.0262077
C  1.9452    -0.126074   1.48117  -0.123612   -0.00473631  -0.162934 
C  1.57844    0.626065   0.357934 -0.165188    0.0774047    0.302995 
C  1.02407    0.0633241 -0.846846 -0.409748   -0.740878    -0.654253 
C  0.465379  -1.15803   -0.995106  0.746985   -0.703318     1.08354  
C -0.0227134 -1.87792   -2.15695  -0.325365    1.19821     -1.17252  
C  0.299746  -3.16712   -2.61331   0.0417152   0.480087     0.728329 
C -0.215387  -3.6504    -3.79076  -0.211144    0.173798    -0.470568 
C -1.06724   -2.85228   -4.55473   0.194651    0.0923187    0.432401 
N -1.60442   -3.35578   -5.77657  -0.346944   -0.284624    -0.649959 
O -0.823927  -3.73909   -6.62832  -0.00757874 -0.0161303    0.299368 
O -2.81651   -3.37846   -5.90371   0.319456    0.211492     0.157123 
C -1.39846   -1.56853   -4.13132  -0.229832   -0.297683    -0.11617  
C -0.883563  -1.0973    -2.94651   0.036508   -0.14996     -0.318114 
C  1.75012    2.01464    0.44178   0.022768   -0.159926    -0.0865157
C  2.23255    2.62082    1.57382   0.123407   -0.000501022  0.180736 
H  3.92259    2.23065    5.71267   0.0614069  -0.0033904    0.0337801
H  3.7751     0.716852   4.80327  -0.0237716   0.300258     0.112676 
H  2.33997    1.47714    5.53425  -0.115942   -0.123398     0.0753158
H  3.89455    4.17465    2.9574   -0.0214504  -0.0736995    0.0459415
H  2.44442    4.4594     3.94537   0.034523    0.0113344    0.0104465
H  3.99796    4.08483    4.70999   0.0463556   0.0514928    0.137307 
H  2.72375   -0.161436   3.44273  -0.0924354  -0.0493297   -0.0634289
H  1.84516   -1.20155    1.46294   0.00905063  0.0077567   -0.0499937
H  1.10341    0.711239  -1.70961  -0.0388907  -0.0122134   -0.165814 
H  0.371301  -1.79741   -0.129509  0.315194    0.00988629   0.496066 
H  0.961812  -3.79483   -2.04228   0.0998084  -0.00836618   0.155504 
H  0.0338615 -4.63542   -4.15481   0.0436601  -0.0199094    0.0694711
H -2.0574    -0.972559  -4.74102  -0.0620902   0.0729814   -0.0103076
H -1.13786   -0.102849  -2.61282   0.0132029  -0.0149025   -0.0176997
H  1.47651    2.63036   -0.402911 -0.0102248   0.00409824  -0.0304238
H  2.32777    3.69614    1.58642  -0.0498419  -0.0710693   -0.0109773
36
Energy=-233.180192443 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62571    1.1763     1.98726    0.134325    0.0508218  -0.0537278
N  5.73229    1.63412    0.954925  -0.00614065  0.0943139  -0.514028 
C  6.2058     2.62705    0.0238501  0.165459    0.0178681  -0.0464002
C  4.46568    1.14237    0.856327  -0.213987   -0.0804189  -0.0137043
C  4.03256    0.0716006  1.65948    0.0378616   0.262817   -0.0778227
C  2.75088   -0.412739   1.57548   -0.985277   -0.117203   -0.103957 
C  1.81792    0.128205   0.681697   0.24224     0.708292   -2.03446  
C  0.45038   -0.241034   0.323782  -0.867567   -1.44265     1.32909  
C -0.222993  -0.450776  -0.828778   1.1769      0.999464   -1.03351  
C -1.58204   -0.869615  -1.12463   -0.412532   -0.402913    1.7854   
C -2.43941   -0.505221  -2.17649    0.845628    0.0878502   0.189042 
C -3.72461   -0.98431   -2.24016   -0.233764   -0.394887    0.148404 
C -4.1958    -1.84099   -1.24498    0.322989    0.17906    -0.0801193
N -5.5302    -2.34054   -1.31412   -0.634347   -0.197196    0.0614172
O -5.9088    -2.81568   -2.36886    0.166614    0.22972     0.0384426
O -6.22157   -2.26746   -0.312863   0.338338   -0.0638671  -0.105209 
C -3.37149   -2.21335   -0.187205  -0.241604    0.0178608  -0.0322526
C -2.08347   -1.73433   -0.137384  -0.500171   -0.105956   -0.0298656
C  2.25622    1.1838    -0.129643   0.618867    0.144356   -0.0156603
C  3.5299     1.68602   -0.0446783  0.08722    -0.00223457  0.153013 
H  6.16946    1.35143    2.95822    0.00650744  0.0549459   0.281269 
H  7.58999    1.70112    1.95814   -0.389694   -0.0907783  -0.172845 
H  6.80414    0.104422   1.8875     0.188739   -0.0820393  -0.0251585
H  7.16934    2.34268   -0.408461  -0.0335758  -0.139043    0.0173481
H  5.4913     2.78548   -0.793347   0.540542   -0.106919    0.307185 
H  6.34512    3.56519    0.548849   0.0566175   0.437817    0.0680498
H  4.71283   -0.393376   2.35361   -0.0579659  -0.0143072   0.0118209
H  2.46732   -1.23685    2.21377   -0.0694728  -0.0782909  -0.0146477
H -0.0446062 -0.444376   1.26404   -0.766443   -0.233109    0.105876 
H  0.277975  -0.263541  -1.76733    0.602894    0.292194   -0.140194 
H -2.0971     0.161241  -2.9492     0.135903    0.132029   -0.0504403
H -4.39406   -0.702718  -3.03857    0.0653391   0.0178591  -0.0487771
H -3.76086   -2.87511    0.568832  -0.00885071 -0.0465182   0.0755948
H -1.43951   -2.02061    0.680119  -0.0627706  -0.0533659  -0.0667921
H  1.56564    1.6301    -0.830637   0.0336026  -0.0243512   0.0204781
H  3.80616    2.51125   -0.683612  -0.282423   -0.0512179   0.0671463
36
Energy=-233.194282558 Properties=species:S:1:pos:R:3:forces:R:3
C  5.83714   -3.44502   -0.982878   0.157625   -0.0604788   -0.112841  
N  5.49341   -2.05262   -1.11137   -0.273653   -0.049291     0.192703  
C  6.51882   -1.11082   -1.48351    0.0463825  -0.0552442    0.080773  
C  4.22096   -1.6291    -0.871855  -0.272643    0.0903143    0.109603  
C  3.17645   -2.54386   -0.645149  -0.0540896   0.405018    -0.0615816 
C  1.89748   -2.1189    -0.384417  -0.90141     0.480059     0.0469909 
C  1.56979   -0.757796  -0.341036   1.09971     2.07489      0.30902   
C  0.34069   -0.0296369 -0.0301983 -1.66093    -1.16803      0.0410869 
C  0.0186425  1.14142    0.56203    1.8768     -0.975809     0.316026  
C -1.26505    1.68893    0.951607  -1.41387    -0.271555    -0.874066  
C -1.84418    1.71758    2.23148    0.682831   -0.103041    -0.367279  
C -3.11885    2.19153    2.42096   -0.33485     0.122393    -0.188007  
C -3.85913    2.64685    1.32964    0.263315   -0.0820216    0.0495925 
N -5.18184    3.14296    1.52778   -0.412019    0.0494465    0.117903  
O -5.64854    3.88156    0.680288   0.111339   -0.119403     0.0194896 
O -5.7773     2.79919    2.53431    0.198973    0.06517     -0.117868  
C -3.31409    2.62366    0.0492511 -0.106712    0.225205     0.13435   
C -2.03369    2.15461   -0.128281  -0.131262   -0.0273063    0.142832  
C  2.6082     0.151812  -0.583874   0.697806   -0.283597     0.0424378 
C  3.89305   -0.260203  -0.831088   0.260641   -0.0936585   -0.187847  
H  6.1883    -3.81588   -1.94243    0.0885249  -0.220446    -0.223932  
H  4.97176   -4.04693   -0.674767   0.687222    0.252012    -0.082621  
H  6.6389    -3.58139   -0.255345   0.0419854   0.0173568    0.122574  
H  6.3046    -0.653956  -2.45385   -0.0802847   0.0318142   -0.0128247 
H  6.61997   -0.312376  -0.738076   0.051295   -0.144755    -0.0521206 
H  7.4672    -1.62931   -1.56653    0.115626   -0.09103      0.0502483 
H  3.36805   -3.60344   -0.682251  -0.360674    0.0761119    0.0255086 
H  1.13057   -2.86116   -0.217452  -0.10007    -0.00376677   0.0582536 
H -0.45382   -0.684673  -0.362052  -0.910571    0.115813     0.326322  
H  0.812696   1.80231    0.877647   0.459323   -0.0333039    0.208874  
H -1.29219    1.3629     3.08467    0.16701    -0.0817566    0.0355259 
H -3.5762     2.20864    3.39843    0.0394318   0.000283972  0.0233242 
H -3.90791    2.97988   -0.776345  -0.0329694   0.0194191   -0.0687016 
H -1.60562    2.13527   -1.11891   -0.00341997 -0.0426505   -0.00676948
H  2.39659    1.21104   -0.556836   0.0489142  -0.070866    -0.0469895 
H  4.65525    0.486682  -0.994684  -0.045333   -0.0473007   -0.0499878 
36
Energy=-233.379826032 Properties=species:S:1:pos:R:3:forces:R:3
C  7.0678    0.371341    0.0490202  0.0716155  -0.0331254  -0.00231072
N  5.97218   0.6278      0.94755    0.453453    0.133777    0.205187  
C  6.26955   1.20403     2.23464    0.0639078  -0.0318221   0.0514581 
C  4.69108   0.328275    0.594098  -0.278542   -0.0967777  -0.0425569 
C  4.37317  -0.101548   -0.707198   0.115691    0.0166526   0.303993  
C  3.08597  -0.42246    -1.06002   -0.958977   -0.260381    0.0221731 
C  2.02841  -0.328574   -0.146438   0.0458377   1.5811      1.24155   
C  0.58662  -0.498115   -0.294652  -0.90772    -0.768952   -1.41529   
C -0.486824  0.308552   -0.143584   2.009      -0.303673    0.857894  
C -1.88256   0.00353645 -0.359808  -0.870839   -0.667384   -0.708005  
C -2.64219  -0.928389    0.36735    0.55479     0.233496   -0.144304  
C -3.94161  -1.2061      0.0213652 -0.437007    0.160346   -0.205339  
C -4.5212   -0.56215    -1.07212    0.292014    0.00715091  0.192179  
N -5.8724   -0.847986   -1.4292    -0.520247   -0.175318   -0.0761741 
O -6.16425  -0.843913   -2.61088    0.144068    0.143568    0.12336   
O -6.66401  -1.08444    -0.532933   0.306147   -0.0172566  -0.0933736 
C -3.79062   0.360282   -1.81535   -0.181507   -0.134669    0.0506673 
C -2.49266   0.637128   -1.45533    0.0898224   0.0176253   0.247652  
C  2.34431   0.116015    1.14476    0.396863    0.141188   -0.0384997 
C  3.6288    0.425675    1.51342    0.390173   -0.00590783  0.0537623 
H  6.9243   -0.598831   -0.419782   0.153049   -0.195364   -0.0452919 
H  8.03418   0.364196    0.570706  -0.406797    0.0448387  -0.0227243 
H  7.09794   1.12511    -0.739421   0.146941    0.13536    -0.132596  
H  6.23218   0.445934    3.02208    0.0864274  -0.0791426   0.104512  
H  7.25974   1.67585     2.25303   -0.275502   -0.173538   -0.181087  
H  5.52343   1.95557     2.46622   -0.0275334   0.306634    0.102405  
H  5.14476  -0.177058   -1.45535   -0.0640316   0.00891443 -0.0387437 
H  2.89358  -0.747178   -2.0722    -0.0926149   0.0134211  -0.052872  
H  0.442764 -1.49117    -0.699116  -0.724523   -0.284158   -0.221042  
H -0.339634  1.30587     0.244485   0.23146     0.291829   -0.108334  
H -2.21014  -1.44169     1.20896    0.177357   -0.0199857   0.0581693 
H -4.53027  -1.92735     0.567423   0.00954533  0.0136909   0.0562158 
H -4.26185   0.842325   -2.656      0.00527468  0.0334633  -0.074946  
H -1.92173   1.35236    -2.02756    0.0235948   0.0105393  -0.00512271
H  1.55661   0.199629    1.87962   -0.00215535  0.0284944  -0.0279204 
H  3.81468   0.747206    2.52714   -0.0190314  -0.074639   -0.0346397 
36
Energy=-233.290897392 Properties=species:S:1:pos:R:3:forces:R:3
C  1.03962   5.18279   2.75444   -0.0411952   0.187641   -0.0262653 
N  0.193506  4.46119   1.83964   -0.387946    0.0517395  -0.0185586 
C -1.12022   4.9854    1.56338   -0.138686    0.025971    0.206887  
C  0.619624  3.30678   1.25515    0.0678431  -0.29609    -0.116108  
C  1.94358   2.8559    1.40691   -0.299235    0.137171   -0.068649  
C  2.36978   1.68308   0.834911   0.0953655  -0.788216   -0.658184  
C  1.51181   0.885744  0.0667802 -1.89715     0.0259082   0.552674  
C  1.69745  -0.427466 -0.538422   1.7475     -0.851695   -0.0865961 
C  1.14684  -1.64691  -0.349756   0.225038    1.69997     0.731026  
C  1.5808   -2.90222  -0.91356    0.129193   -0.476312   -0.990137  
C  2.91905  -3.32395  -0.987809  -0.344971    0.429925    0.0452814 
C  3.25577  -4.50497  -1.60191   -0.140923   -0.487446   -0.122526  
C  2.26001  -5.30043  -2.16937    0.00401488  0.349803    0.226027  
N  2.60953  -6.52916  -2.80419    0.246667   -0.592269   -0.278341  
O  2.12737  -6.76518  -3.89661   -0.116223    0.123203    0.242443  
O  3.37504  -7.27767  -2.22146   -0.0921777   0.367712   -0.0594912 
C  0.926737 -4.90459  -2.11741    0.202724   -0.133271   -0.102351  
C  0.599509 -3.724    -1.49286    0.102183    0.0804866   0.246925  
C  0.197772  1.34509  -0.0973912 -0.0520279   0.212655    0.392667  
C -0.243895  2.50779   0.481191   0.176844    0.247862    0.0113336 
H  1.13754   4.6147    3.67601    0.089608   -0.0539835   0.336109  
H  0.629277  6.17162   2.99925    0.00933072 -0.346628   -0.241408  
H  2.03668   5.30976   2.32964   -0.0310642   0.232549   -0.00491495
H -1.76119   4.22036   1.11612    0.0833166   0.390193    0.347279  
H -1.60761   5.35942   2.47221    0.163237   -0.119632   -0.0753509 
H -1.03772   5.80092   0.85396   -0.0881668   0.387469   -0.225119  
H  2.65116   3.43741   1.97433    0.0190607  -0.131645    0.020163  
H  3.39652   1.38056   0.98077    0.029427   -0.109298    0.0108716 
H  2.52183  -0.326578 -1.23173    0.392245   -0.630852   -0.316745  
H  0.312799 -1.7434    0.329935  -0.213864    0.117066    0.0769242 
H  3.70241  -2.72007  -0.563399  -0.00678447  0.169898    0.071644  
H  4.2816   -4.83295  -1.67278    0.0235516   0.0153696   0.0679368 
H  0.177664 -5.53693  -2.5648    -0.0816942   0.00224843 -0.0406001 
H -0.432982 -3.4126   -1.44875   -0.0240375   0.00137785  0.00172752
H -0.495832  0.757137 -0.681093   0.0178352  -0.00689996  0.00750686
H -1.27176   2.8032    0.333572   0.131159   -0.231976   -0.164081  
36
Energy=-233.196310203 Properties=species:S:1:pos:R:3:forces:R:3
C -4.30052  -1.97969  -0.715568   -0.0649236  0.0351919  -0.0324465
N -3.19166  -1.52179  -1.51197     0.392449  -0.483066   -0.0528877
C -3.31271  -1.55403  -2.94769    -0.091665  -0.199916   -0.0222476
C -2.04556  -1.0845   -0.919449    0.239708   0.0219424   0.0605331
C -1.96087  -0.918267  0.474962    0.0898256  0.0496407  -0.246926 
C -0.80103  -0.496346  1.07587     0.971665   0.319818    0.291395 
C  0.348037 -0.202719  0.33068     1.03355    0.0272894  -2.26034  
C  1.6967    0.254924  0.669164   -0.159176   0.330395    2.04342  
C  2.83319   0.565089  0.00733495 -2.12151    0.0215974  -0.463769 
C  4.07051   1.10797   0.522851    0.877749  -0.194833    1.16468  
C  4.30471   2.43501   0.920847   -0.442954  -0.442958   -0.247058 
C  5.50125   2.80415   1.48416     0.463339  -0.0659925  -0.0541483
C  6.50736   1.85397   1.66084    -0.285859   0.0230244  -0.0945484
N  7.74875   2.23724   2.24992     0.355597   0.192666    0.156909 
O  8.45495   1.36219   2.71592    -0.110873   0.0390877  -0.111756 
O  8.03928   3.42106   2.25355    -0.149451  -0.198274    0.0042286
C  6.3064    0.533575  1.26947     0.106936   0.13301     0.0909361
C  5.10139   0.172748  0.713839   -0.0379091  0.179743   -0.143103 
C  0.256677 -0.352675 -1.05994    -0.826126  -0.392849   -0.393243 
C -0.892091 -0.787459 -1.67068    -0.0547609  0.0769506   0.0543906
H -4.96177  -1.14112  -0.51271    -0.331287   0.157025    0.178305 
H -3.96504  -2.39597   0.243739   -0.0896945 -0.0350021  -0.425325 
H -4.8742   -2.73954  -1.2487      0.12802   -0.00472633 -0.0496525
H -2.33066  -1.49202  -3.4251     -0.467241  -0.208686    0.0587368
H -3.80993  -2.46891  -3.2929      0.0725168  0.0987613   0.175114 
H -3.89271  -0.699353 -3.27674    -0.280716   0.251962   -0.23838  
H -2.81912  -1.11442   1.09603     0.0998146  0.10946     0.0714496
H -0.787226 -0.38404   2.15019     0.068205   0.0188851   0.0872409
H  1.67549   0.349929  1.74665     0.790117   0.325065    0.489583 
H  2.84787   0.486069 -1.06991     0.0493123 -0.145762   -0.243254 
H  3.54403   3.18427   0.785136   -0.196142  -0.0145711  -0.0193687
H  5.69454   3.82274   1.78419    -0.0404454  0.010806    0.0238141
H  7.1005   -0.179911  1.41594     0.035976  -0.066642    0.0132844
H  4.93971  -0.850056  0.409406   -0.0228645 -0.0196034   0.0121167
H  1.12235  -0.138451 -1.67002    -0.214936  -0.0634923  -0.0107518
H -0.89851  -0.899918 -2.7444      0.213758   0.114052    0.133061 
36
Energy=-233.475951542 Properties=species:S:1:pos:R:3:forces:R:3
C  5.99267   3.08747   -0.847868   0.200724  -0.00684205  0.0617521  
N  5.66819   1.71397   -1.13358    0.0567553  0.015921    0.180026   
C  6.59984   0.917459  -1.89157   -0.0584758  0.0575784  -0.0755562  
C  4.49222   1.17793   -0.702762  -0.409074  -0.13168     0.109929   
C  3.63419   1.89103    0.15424    0.16349   -0.244066   -0.156301   
C  2.43974   1.36051    0.573974  -0.549803  -0.446561   -0.0404791  
C  2.02326   0.0832126  0.177845   0.66261    0.610035   -1.02516    
C  0.747472 -0.543705   0.452415  -1.47711   -0.0693007   0.672661   
C -0.497819 -0.202304   0.0542794  1.6818    -0.0530948  -0.371973   
C -1.73852  -0.845702   0.413521  -0.672998  -0.430842    0.648302   
C -1.94789  -2.23503    0.428276   0.348385   0.448508   -0.006101   
C -3.14041  -2.76646    0.853468  -0.496699   0.0488321   0.246128   
C -4.16722  -1.91991    1.27216    0.472341   0.0915916  -0.164987   
N -5.40446  -2.47355    1.71678   -0.769052  -0.274674    0.206499   
O -5.37323  -3.29695    2.61267    0.193335   0.0872064  -0.272823   
O -6.42903  -2.09197    1.17782    0.391762   0.100961    0.130985   
C -3.99098  -0.539386   1.26154   -0.197004  -0.264767   -0.089681   
C -2.78989  -0.0179079  0.841553   0.190168  -0.07842    -0.25976    
C  2.88719  -0.632553  -0.66236   -0.16022    0.0754388   0.237845   
C  4.07642  -0.10746   -1.10021    0.346898   0.229373    0.07712    
H  7.06954   3.18664   -0.737861   0.128622   0.0422034   0.0726336  
H  5.51691   3.42816    0.0814815  0.393616  -0.0951814  -0.369738   
H  5.67642   3.73766   -1.66516   -0.104489   0.163743   -0.0778304  
H  6.96544   0.0696679 -1.30525   -0.0579433 -0.0627818   0.0427193  
H  6.14301   0.532607  -2.81168    0.0830231  0.098213    0.0484937  
H  7.45619   1.52622   -2.15843    0.0622511  0.0947175  -0.0868813  
H  3.91141   2.8719     0.503275  -0.247279  -0.0624131   0.0498721  
H  1.81649   1.94815    1.23216   -0.103399  -0.0409742  -0.000385334
H  0.868168 -1.3584     1.15395   -0.28799   -0.358783    0.0554822  
H -0.615961  0.600156  -0.659171   0.081056   0.338557    0.106349   
H -1.17091  -2.90416    0.101177   0.158117   0.029724   -0.061871   
H -3.3146   -3.83161    0.85938    0.0673744 -0.0264788   0.00763342 
H -4.80072   0.0917966  1.58873   -0.0176448  0.0897721   0.00895626 
H -2.64735   1.05193    0.832177   0.0175959  0.0187489   0.0316309  
H  2.60084  -1.62079   -0.992306  -0.0436198 -0.0118248  -0.00426685 
H  4.69347  -0.698901  -1.75976   -0.0471154  0.0175586   0.0687796  
36
Energy=-232.755458486 Properties=species:S:1:pos:R:3:forces:R:3
C  1.10036     3.74808    4.3862    0.680844   0.566408  -1.44148  
N  2.19245     3.06308    3.73827  -0.147926   0.13619    0.0984619
C  3.4564      3.05358    4.40098   0.390198   0.523644  -0.123429 
C  2.01795     2.28198    2.6123   -0.836642   0.663781  -0.44211  
C  2.08864     0.902482   2.69697   1.35226   -0.0621258 -0.579542 
C  1.83442     0.10889    1.60303   0.502192  -0.0627043 -0.799531 
C  1.61745     0.643349   0.32806  -0.266885   0.999413   1.47437  
C  1.41577    -0.0636688 -0.876842 -0.644368  -1.28598   -2.24737  
C  0.603723   -1.14599   -1.10737   0.894246   1.48297    0.273431 
C  0.362709   -1.88185   -2.31553  -0.374533  -0.423686   0.935506 
C  1.11022    -1.73257   -3.47505  -0.713776  -0.846074  -0.381206 
C  0.873899   -2.64129   -4.48136   0.17414   -0.219985  -0.0387258
C -0.0697509  -3.64732   -4.38716  -0.319006   0.0699177  1.49685  
N -0.233237   -4.56375   -5.43607  -1.57684   -0.405519   0.337673 
O  0.25546    -4.30594   -6.50443   0.628723  -0.132589  -0.8575   
O -0.995624   -5.50347   -5.21943   0.580615   0.0570916 -0.318988 
C -0.854434   -3.79989   -3.22328   0.737864   1.19602   -0.119732 
C -0.620733   -2.9133    -2.18706   0.652978   0.127215  -1.36439  
C  1.53987     2.05096    0.283686 -0.422231  -0.365464  -0.684351 
C  1.65986     2.86064    1.36201  -0.175612  -1.17754    1.74509  
H  0.256442    3.69495    3.71679  -0.332571   0.314357  -0.103609 
H  0.902579    3.18789    5.23488  -0.813798  -0.913346   2.01375  
H  1.32552     4.77964    4.69737   0.0761279 -0.163155  -0.41851  
H  3.46489     3.05589    5.49613  -0.479589   0.149377  -0.160516 
H  3.92576     3.95315    4.00181   0.781471   0.284765   0.537664 
H  4.05279     2.21686    4.0954    0.256113  -0.522581  -0.271925 
H  2.67558     0.458352   3.47915  -0.621985  -0.167731   0.712138 
H  2.01024    -0.933694   1.72316  -0.200097  -0.707805  -0.0975172
H  1.89073     0.403846  -1.76377  -0.197089  -0.331145   0.550169 
H -0.00335074 -1.48262   -0.306935 -0.214743  -0.242692   0.898637 
H  1.8332     -0.969416  -3.60727   0.431607   0.404815   0.0776307
H  1.45955    -2.71738   -5.35908   0.592199   0.470979  -0.767302 
H -1.61432    -4.54209   -3.23496  -0.328265  -0.415558   0.284695 
H -1.16963    -2.97323   -1.27942  -0.309535  -0.106475   0.424433 
H  1.23789     2.52694   -0.626295  0.112747   0.0216405 -0.59853  
H  1.37357     3.86989    1.30262   0.131169   1.08357   -0.0442297
36
Energy=-231.811435952 Properties=species:S:1:pos:R:3:forces:R:3
C  5.33032   1.63684   3.90734  -0.973188   1.0489     -0.229386
N  4.93074   1.94407   2.5554    0.554705   1.59977     1.00018 
C  5.82024   2.76389   1.79657  -0.515126  -0.109498   -1.16372 
C  3.82853   1.37236   1.94989  -0.731475   0.00266751  1.0157  
C  3.98708   0.407512  0.970546 -0.260548   0.895803   -0.898898
C  2.90119  -0.230618  0.418502 -1.00214    0.500221   -0.959906
C  1.5858    0.1417    0.717457  0.318409   1.47026     0.516148
C  0.312882 -0.133195  0.108027 -1.45906   -3.12784    -1.21457 
C  0.114877 -0.67953  -1.13548   1.26627   -0.435416    0.490579
C -0.897069 -1.39014  -1.92553  -1.09451    2.19927     0.886358
C -1.77227  -2.23259  -1.25483  -0.785044   0.0924576  -1.10972 
C -2.95418  -2.52866  -1.89492  -0.37176   -0.1839     -0.1821  
C -3.275    -2.05096  -3.15203   1.611      0.826275   -1.01529 
N -4.46664  -2.403    -3.81016  -1.19501   -0.273876    2.11631 
O -4.88256  -1.69452  -4.68866  -0.0632471  0.0865665  -0.979703
O -5.10656  -3.30256  -3.26931   0.0488294 -0.0617867  -0.75535 
C -2.38651  -1.21068  -3.8578    0.638656  -0.844269    1.17387 
C -1.20064  -0.878694 -3.22699  -0.47092   -0.962288    0.706942
C  1.4641    1.11822   1.72788  -0.411848  -0.669332    0.43118 
C  2.50769   1.67865   2.38334   1.76559   -1.17803    -0.273934
H  4.42204   1.5465    4.4818   -0.132353   0.0479047   0.64992 
H  5.79243   0.711714  3.84591   1.15571   -2.10039     0.449066
H  6.04069   2.34936   4.35381  -0.558538   0.0388123  -0.375906
H  6.37719   3.56586   2.29262  -0.629866  -0.244741    0.401024
H  5.15611   3.16231   1.02907   0.428823   0.588089   -0.303606
H  6.54797   2.14925   1.30485   0.900941  -0.408335   -0.523999
H  4.88815   0.40219   0.386078  0.56721   -0.626413    0.465261
H  3.09999  -0.882584 -0.398654 -0.0778719 -0.648457   -0.37679 
H -0.524625 -0.216819  0.830787  0.377335   0.60819    -0.619285
H  0.959623 -0.779506 -1.76711   1.49657    0.677634   -0.337192
H -1.56916  -2.64096  -0.298502  0.200555  -0.0197224   0.592847
H -3.75636  -3.05055  -1.44402  -0.360835  -0.773046    0.664185
H -2.65157  -0.934497 -4.84871   0.0142893  0.41592    -0.45506 
H -0.488142 -0.24558  -3.69625   0.324571   0.426302   -0.228527
H  0.492223  1.35299   2.11016  -0.516861   0.21153    -0.178235
H  2.34825   2.22522   3.26645  -0.0592574  0.930775    0.621607
36
Energy=-231.606615966 Properties=species:S:1:pos:R:3:forces:R:3
C  0.909744   0.469738 -5.88406  -1.20305    0.590664     0.254668  
N  0.0070952  0.508156 -4.75875  -0.885611  -0.292489     0.227001  
C -1.39952    0.408858 -4.98622   0.114683  -0.262975    -1.36266   
C  0.434609   0.446309 -3.44659   1.27267    0.601613     0.131038  
C  0.264459  -0.710662 -2.70656  -0.977127   0.552627     0.705521  
C  0.759197  -0.816126 -1.42779  -0.475004   0.571597     1.08245   
C  1.34347    0.26741  -0.762333 -0.611815   0.919304    -1.01205   
C  1.6779     0.47388   0.612513  1.82442   -1.71577      2.73695   
C  1.43743   -0.412443  1.63261  -0.0368129 -0.823865    -1.05012   
C  1.79427   -0.779517  3.02693  -0.26493    3.18808     -0.138547  
C  3.13762   -0.79226   3.37449  -0.608283   0.00837139   1.10827   
C  3.43093   -0.606293  4.70628   0.0853898  0.185631     0.699558  
C  2.46269   -0.438753  5.67885  -1.9114     0.000175686 -1.08608   
N  2.7836    -0.214171  7.0264    0.537951  -1.49155      0.960209  
O  3.66188    0.57543   7.2541    0.464301   0.747268     0.395218  
O  2.27346   -0.959126  7.86069  -0.0753989  0.833688    -0.510385  
C  1.09058   -0.445288  5.34586   1.09714   -0.885819    -0.868652  
C  0.768809  -0.607481  4.00998   1.26341   -0.364076    -0.00508198
C  1.51095    1.42408  -1.5519    0.819796  -0.183464     0.370066  
C  1.15035    1.52409  -2.85296  -0.360961  -1.98038     -0.850764  
H  1.02117    1.49214  -6.20873   0.238416   0.387449    -0.818118  
H  1.80663    0.134192 -5.48885   2.00194   -0.620563     0.460494  
H  0.620736  -0.202972 -6.70599  -0.253647   0.283052     0.373713  
H -1.93547   -0.464458 -4.59956   0.37158   -0.210659    -0.0343652 
H -1.41001    0.42626  -6.07638  -0.8777    -0.234984    -0.0871678 
H -1.93889    1.27034  -4.64549  -0.237939   0.71832      0.406542  
H -0.53678   -1.37878  -2.96186   0.445363  -0.649002    -0.58585   
H  0.4978    -1.69631  -0.889961  0.152094  -0.588691     0.428629  
H  2.43836    1.25945   0.800631 -0.904713  -0.184024    -0.0346728 
H  0.86377   -1.27442   1.40797  -1.24641   -0.620693    -1.2071    
H  3.91897   -0.934247  2.67313   0.327242   0.0533227   -0.528113  
H  4.40993   -0.467941  5.08256   1.07947   -0.193074    -0.0648955 
H  0.389873  -0.386948  6.14213  -0.559579   0.182685     0.201891  
H -0.243107  -0.615911  3.6865   -0.537678   0.155592    -0.176786  
H  2.07478    2.24489  -1.15924   0.0115252  0.383508     0.454356  
H  1.49956    2.32189  -3.44087  -0.0793323  0.939134    -0.575162  
36
Energy=-230.192597298 Properties=species:S:1:pos:R:3:forces:R:3
C  5.49202   4.04941   0.279825  -1.17743    0.784361    0.0712421
N  4.20091   3.88013  -0.342187   0.0592328  1.24446     0.517108 
C  3.67651   4.9632   -1.11397    0.298085  -0.51161    -1.32079  
C  3.51003   2.6839   -0.332992   0.123208  -0.646376    1.04993  
C  3.43205   1.90938  -1.4772    -1.15224    0.486728    0.104898 
C  2.82027   0.677874 -1.46202   -1.7233    -1.00285     0.313814 
C  2.13893   0.197276 -0.338159  -0.745063   2.07573     1.72902  
C  1.22662  -0.862072  0.136324  -1.39765   -3.84409    -2.66721  
C -0.13052  -1.05756   0.0733705  0.160378   1.52773    -0.883893 
C -1.34354  -1.98604   0.14041    3.83798   -1.53016     2.22963  
C -1.70129  -2.76851  -0.948303  -0.305291  -0.284431    0.838476 
C -2.27252  -3.98899  -0.668318  -0.261858  -0.202231    0.109899 
C -2.51643  -4.4339    0.617764  -0.0386058  1.61785     1.28952  
N -3.15391  -5.6642    0.855494   1.64662   -1.2616     -1.10596  
O -3.55609  -5.93602   1.95597   -0.624587   0.0626398   0.447219 
O -3.04966  -6.46332  -0.072819  -0.773145  -0.0936823   0.280393 
C -2.17899  -3.64112   1.73636   -0.462572   0.771149   -1.28827  
C -1.582    -2.41883   1.48331   -0.66593   -0.727741   -1.01205  
C  2.25119   1.00731   0.81101    0.527279  -0.249754    0.178693 
C  2.95088   2.16485   0.868767   1.43843    0.365338   -1.68708  
H  5.2987    4.47542   1.25156    0.604105   0.536818    0.636011 
H  5.85739   3.08659   0.392367   1.04824   -1.8299      0.422325 
H  6.22642   4.63293  -0.296193  -0.581484  -0.00538369  0.0262632
H  2.71169   5.42096  -0.871057  -0.0361043 -0.555885    0.419686 
H  3.6515    4.48977  -2.09585   -0.67883    0.835458   -0.808368 
H  4.38809   5.7636   -1.16074    0.44527    0.387569    0.0669113
H  3.51296   2.38714  -2.43572    0.907705  -0.170662   -0.227489 
H  2.71075   0.191854 -2.40229    0.0107081 -0.608208   -0.483012 
H  1.86271  -1.77067   0.16162   -0.590193  -0.0525169   0.620424 
H -0.737352 -0.216526 -0.143355   0.177698   2.11245    -0.467532 
H -1.55358  -2.46914  -1.95386    0.336905   0.225927   -0.532152 
H -2.47235  -4.72955  -1.39689   -0.293896  -0.234179   -1.00891  
H -2.45671  -4.0002    2.69676    0.115352  -0.0804857   0.610271 
H -1.29571  -1.77329   2.27703    0.290887   0.238385    0.427871 
H  1.87766   0.640438  1.74465   -0.463513  -0.154085    0.288965 
H  3.18023   2.60086   1.79686   -0.0564042  0.773226    0.814127 
36
Energy=-231.874745431 Properties=species:S:1:pos:R:3:forces:R:3
C  1.74407     4.19174   4.15132    0.396318 -0.462572  -0.905262  
N  0.989221    3.95082   2.94493    0.48618  -0.160129   0.755359  
C  0.187364    5.01661   2.43601   -0.535842 -0.352831  -0.499041  
C  1.1703      2.80429   2.1959     0.135985 -0.745822   0.526527  
C  1.85349     2.85192   0.993333  -1.16572  -0.147201  -0.553558  
C  2.1146      1.70687   0.277928  -0.957912 -1.09759   -0.92345   
C  1.60246     0.459812  0.653196  -1.42631   0.514934   1.12018   
C  1.41694    -0.844665  0.0424374  2.3357   -1.13232   -2.26828   
C  1.13609    -1.12801  -1.27089    0.953414  0.867681   1.55052   
C  1.29104    -2.33413  -2.03382   -1.09628   0.294155  -0.261593  
C  1.69149    -3.53481  -1.46502   -0.305431 -0.242031  -1.08601   
C  1.59461    -4.65491  -2.25892   -0.333157 -0.359583  -0.269798  
C  1.15084    -4.61945  -3.56783    0.399565  1.98961    0.151739  
N  1.11446    -5.80621  -4.31792   -1.9639   -0.834811  -0.635834  
O  1.89654    -5.99896  -5.21116    0.480808 -0.0372491 -0.0274223 
O  0.124695   -6.49804  -4.08778    0.772383 -0.130577  -0.00242947
C  0.76046    -3.40311  -4.16926    0.919323 -0.368426   1.07473   
C  0.826355   -2.26483  -3.38542    0.514905 -1.19566    0.742728  
C  0.923133    0.448609  1.88922    0.755396 -0.454558   0.295336  
C  0.755323    1.53262   2.68266    1.29066   1.68038   -0.52569   
H  2.22502     5.15062   4.04016    0.614791  0.279054   0.152292  
H  1.01214     4.25615   4.88161   -1.1477    0.318337   2.16597   
H  2.45061     3.39814   4.43879   -0.215518  0.304487  -0.557388  
H  0.00261103  5.89172   3.06804    0.234019 -0.663267   0.30888   
H -0.743576    4.50491   2.1903    -0.57014   0.563893  -0.102803  
H  0.602357    5.38717   1.51969    0.2926    0.510198  -0.81408   
H  1.86726     3.77146   0.438527   0.838039  0.392475   0.271553  
H  2.55172     1.83834  -0.6833     0.507331 -0.191465  -0.556171  
H  1.93176    -1.63523   0.626188  -0.863923  0.270793  -0.166251  
H  0.82315    -0.326546 -1.88917   -0.414201  0.891997  -0.239094  
H  2.05586    -3.61624  -0.473462   0.104768  0.0633244  0.564909  
H  1.74479    -5.64216  -1.90967    0.546279 -0.660126   0.708081  
H  0.499248   -3.42382  -5.19871   -0.318731  0.253919  -0.487504  
H  0.542138   -1.31634  -3.77047   -0.216393  0.423227  -0.25294   
H  0.625655   -0.48921   2.3109    -0.331679 -0.465721  -0.113     
H  0.442618    1.41785   3.67921   -0.71563   0.0834819  0.858777  
36
Energy=-230.398209727 Properties=species:S:1:pos:R:3:forces:R:3
C -4.5697    -0.14235    0.468325    0.407616  -0.819315   0.829844 
N -3.55359   -1.12272    0.170639   -1.42789   -0.336792  -0.26248  
C -3.99482   -2.46867   -0.00489122  0.517159  -0.666764   0.403608 
C -2.24595   -0.789193  -0.124693    0.0838751  0.890267   0.655802 
C -1.77489   -0.877744  -1.42294     0.748649  -1.13012    0.48078  
C -0.502129  -0.470088  -1.747       1.92329   -0.158392   0.17587  
C  0.421767  -0.0668346 -0.776401   -0.234044   0.270028   3.764    
C  1.79729    0.431685  -0.544084    2.98512   -0.419717  -3.96044  
C  2.8668     0.251682   0.297185   -1.64775   -1.21931    0.286455 
C  4.34827    0.388066   0.499833   -1.38056    2.89799   -2.1695   
C  5.20335   -0.242314  -0.392916    0.647304   0.735443   0.577847 
C  6.44097    0.332916  -0.570875    0.393562   0.186988   0.0036839
C  6.85472    1.46462    0.106991   -1.55817    0.645028   0.909489 
N  8.10896    2.04312   -0.137331    0.815239  -0.0926441  1.31872  
O  8.69464    1.70213   -1.13101     0.567912   0.125789  -0.882605 
O  8.58703    2.73644    0.758205   -0.287365  -0.0379509 -0.732308 
C  6.00567    2.10583    1.03521    -0.176808  -1.57606   -0.20397  
C  4.74671    1.56108    1.21596     0.759635  -0.925336  -0.599016 
C -0.0978935  0.0227757  0.531755   -0.759107   0.255768   0.260377 
C -1.38053   -0.24974    0.868448   -1.42452   -0.146155  -1.57565  
H -4.38992    0.174382   1.48346    -0.554225   0.40038    0.637236 
H -4.37684    0.644552  -0.177258    0.0233514  2.00648   -1.16654  
H -5.60715   -0.474018   0.30917     0.647516  -0.236361   0.202547 
H -5.06945   -2.65734   -0.0997461   0.249642   0.563798   0.232222 
H -3.58526   -2.96034    0.877934   -0.39348   -0.92911    0.154201 
H -3.5325    -2.91279   -0.86407     0.315732  -0.396754  -0.640077 
H -2.23607   -1.57462   -2.09764    -0.598052   0.549345  -0.484817 
H -0.181024  -0.666284  -2.74235     0.331414   0.185267  -0.705138 
H  2.02009    0.807621  -1.5638      0.943523   0.608001   0.442825 
H  2.69829   -0.281595   1.19705    -1.39586   -0.746075   1.22107  
H  4.94433   -1.12102   -0.925244   -0.36254   -0.395917  -0.359542 
H  7.1336     0.0289774 -1.31052     0.425882  -0.776557  -0.618905 
H  6.40233    2.92636    1.58094    -0.0839782  0.562667   0.248188 
H  4.05326    1.99512    1.89377    -0.404145   0.343684   0.243936 
H  0.505079   0.456564   1.30251     0.321114  -0.0841253  0.269755 
H -1.75861    0.0467295  1.80291    -0.419052  -0.133479   1.04253  
36
Energy=-229.652999875 Properties=species:S:1:pos:R:3:forces:R:3
C  6.41013   1.44314   -1.9794   -0.339366  -0.907652   -1.12388  
N  5.5049    0.361483  -2.28516  -0.351367   0.887014   -0.839286 
C  5.84249  -0.543608  -3.33913   0.993256  -1.06321     0.795002 
C  4.39268   0.0740135 -1.5179   -0.507964   1.02747     0.461824 
C  4.38705  -1.02164   -0.672514 -0.930134  -0.598463   -0.982952 
C  3.32085  -1.27294    0.158859 -1.83624   -0.484812    0.25875  
C  2.14231  -0.520075   0.108799 -1.1406     3.09217    -2.01369  
C  0.817563 -0.321544   0.73584  -1.44162   -3.54794     2.96692  
C -0.452382  0.123093   0.464672 -0.27793    1.48327    -2.14793  
C -1.91951   0.461429   0.919997  3.92109   -2.89452     3.20633  
C -3.10959   0.0519836  0.335513  0.482001   0.26062     0.647613 
C -4.13864  -0.266792   1.19208  -0.23923   -0.0654325   0.450122 
C -4.03648  -0.170819   2.5675    1.92961    0.503284    0.439224 
N -5.08878  -0.541144   3.41844  -0.971018   1.29989     0.321993 
O -5.78396  -1.45677    3.06483  -0.57221   -0.909943    0.0198739
O -5.32735   0.195549   4.37321   0.428349  -0.711554   -0.27613  
C -2.84024   0.265135   3.17788  -0.360827   0.694131   -1.28571  
C -1.78211   0.57008    2.34016  -1.93208    0.00988063  0.0606665
C  2.19027   0.594375  -0.754366  0.661132   0.58306    -0.182779 
C  3.26784   0.946077  -1.49458   1.77295   -0.934516    0.535719 
H  6.44592   2.05798   -2.86473   0.584426   0.516517   -0.287922 
H  5.93945   1.96369   -1.21738  -0.661928   1.28003     1.53397  
H  7.41218   1.15016   -1.63054  -0.199778  -0.277026   -0.307208 
H  5.07852  -0.931737  -4.02114  -0.358632   0.390073    0.59768  
H  6.28302  -1.34451   -2.74471   0.307747  -1.15983    -0.87072  
H  6.61915  -0.13565   -3.9552    0.404105   0.407083   -0.278625 
H  5.01655  -1.86063   -0.903543  0.741229   0.157452    0.542592 
H  3.3481   -2.18852    0.700422 -0.0569839 -0.458569    0.665032 
H  0.929797 -1.03092    1.5814   -0.919443   0.580077    0.68404  
H -0.605887  0.642405  -0.445986  1.13354    0.389776   -1.96909  
H -3.24809  -0.0223097 -0.712284  0.0915268 -0.188954   -0.66031  
H -5.04832  -0.710603   0.884352 -0.745549  -0.107359   -0.788088 
H -2.84251   0.390819   4.2327    0.26658   -0.0698061   0.577649 
H -0.850113  0.898112   2.73063   0.449587   0.00897231  0.251403 
H  1.38252   1.29667   -0.742625 -0.368108   0.0491258  -0.141472 
H  3.31952   1.89702   -1.93854   0.0438965  0.759693   -0.860614 
36
Energy=-231.527979841 Properties=species:S:1:pos:R:3:forces:R:3
C  1.44731    -3.72997   -4.55296  -0.403856   0.804841  0.765671   
N  1.29738    -2.31391   -4.3178    0.356432   0.938502  1.40244    
C  1.0551     -1.40457   -5.39307  -0.702965  -1.3468   -0.967714   
C  1.2071     -1.80094   -3.03832   0.802346  -0.614261  1.00678    
C -0.00624647 -1.35404   -2.5451    0.525718   1.12155  -0.149664   
C -0.129234   -0.919146  -1.24631   0.589441   1.4498    1.03549    
C  0.97481    -0.784556  -0.397056  1.68648    0.122959 -1.4007     
C  1.33294    -0.147442   0.868151 -2.92631    0.767066  2.83734    
C  1.09196     1.1321     1.30254  -0.934654  -0.997089 -1.275      
C  0.935422    1.82472    2.56899   2.04482   -0.462603 -0.0606199  
C  0.646743    1.08106    3.70441   0.35788    1.1145    0.675827   
C  0.862461    1.69777    4.91578   0.0316242  0.196795  0.47642    
C  1.31726     2.99807    5.03334  -0.018657   1.04145  -1.81549    
N  1.49495     3.63183    6.27575   0.0652417 -2.0798    1.30955    
O  2.38801     4.42846    6.39623   0.179324   1.00609  -0.000960964
O  0.854531    3.14671    7.20621   0.0253255  0.680514 -0.168557   
C  1.59481     3.77632    3.88839  -0.84066   -1.28704  -0.191107   
C  1.40828     3.17235    2.65759  -0.545436  -0.815334  0.862734   
C  2.19063    -1.26133   -0.929796 -0.110739  -0.670128  0.531185   
C  2.32637    -1.81242   -2.15889  -1.93844   -0.550916 -0.881273   
H  0.497715   -4.10071   -4.90501  -0.489297  -0.649374  0.0322829  
H  2.14042    -3.7734    -5.32167   1.48627   -0.732863 -1.68494    
H  1.83642    -4.31138   -3.70314  -0.429445   0.588015 -0.124059   
H  0.372668   -0.561254  -5.24294  -0.0372086 -0.501555  0.454937   
H  0.657248   -2.10727   -6.12572  -0.420519   0.63004  -0.834695   
H  1.95871    -0.994299  -5.79845   0.866493   0.327795 -0.156949   
H -0.751805   -1.00496   -3.23491  -0.561376  -0.794476 -0.116292   
H -1.0672     -0.49587   -0.975422 -0.597809   0.105429  0.485388   
H  1.4342     -0.930161   1.64782   0.59964    0.57898  -0.260959   
H  0.80422     1.84966    0.578075  0.0542544  0.400908 -1.40419    
H  0.279477    0.0877692  3.6718   -0.0757891 -0.576752 -0.181354   
H  0.804824    1.20378    5.8495   -0.473199  -0.733663  0.649462   
H  1.86986     4.7915     4.0373    0.324085   0.496908 -0.186702   
H  1.60354     3.6962     1.75419   0.185267   0.284757 -0.463962   
H  3.04911    -1.32241   -0.293324  0.357311   0.330449  0.339463   
H  3.19686    -2.34527   -2.40864   0.968407  -0.1747   -0.539778   
36
Energy=-230.94530048 Properties=species:S:1:pos:R:3:forces:R:3
C  6.54072  -2.4372   -0.514175    0.388414   1.2088     0.555675 
N  5.88335  -1.19792  -0.851968    0.452297   0.301141  -0.729902 
C  6.56156  -0.315266 -1.74523     0.527118   0.358091   0.269303 
C  4.57364  -0.921251 -0.510711   -0.0426013 -0.700054   1.10928  
C  3.57881  -0.938754 -1.47258    -0.0746057  1.34261   -0.0269359
C  2.25946  -0.748302 -1.13467    -0.577116   1.17146    0.382957 
C  1.86397  -0.404176  0.162794    1.15379   -0.231621   0.277615 
C  0.635549  0.102494  0.699497   -3.00426   -0.626894  -0.302695 
C -0.456691  0.493578 -0.0340296   1.7417     3.25557   -0.0831321
C -1.70084   1.34977   0.30792     0.871627  -4.07833    1.05905  
C -2.37878   2.51709  -0.0134421   0.645505  -1.23076    0.23362  
C -3.71728   2.55923   0.304233   -0.879294  -0.455023   0.124643 
C -4.37912   1.5219    0.934615    1.85981   -1.54519    0.261105 
N -5.74937   1.5615    1.23864    -0.956285   1.87813    1.09755  
O -6.51467   1.49323   0.313255   -0.595448  -0.41115   -0.409583 
O -6.06274   1.85423   2.39074     0.242443  -0.742424  -0.776564 
C -3.69954   0.335938  1.28856     0.323897   1.26409   -0.170688 
C -2.35782   0.258367  0.959674   -1.865      1.43848    0.340327 
C  2.90266  -0.408535  1.11697    -0.654777  -0.595062   0.35338  
C  4.19319  -0.71433   0.84529     0.168016  -0.941108  -1.94863  
H  6.57703  -2.47407   0.563067    0.473609  -0.389602   0.516229 
H  5.90741  -3.17909  -0.863031   -1.05906   -2.03133   -0.570641 
H  7.53048  -2.58328  -0.973166   -0.416635   0.545644   0.286598 
H  7.04574  -0.748492 -2.62688    -0.0315387 -0.359622   0.236829 
H  7.29269   0.149112 -1.08293     0.719398   0.468847  -0.509719 
H  5.91524   0.460476 -2.10533    -0.497503   0.38292   -0.0945793
H  3.84001  -0.740338 -2.4953      0.147496  -0.892628  -0.391247 
H  1.57     -0.673076 -1.94171    -0.630177  -0.189383  -0.351574 
H  0.460417 -0.140199  1.76778     0.440793   0.910597  -0.526136 
H -0.348006  0.542854 -1.08679     0.446654  -0.0766823 -1.06228  
H -1.91708   3.34858  -0.480387    0.37432    0.416683  -0.350894 
H -4.37301   3.33213   0.00122956 -0.070246   1.0776    -0.243429 
H -4.23932  -0.396532  1.83679    -0.128322  -0.625216   0.162015 
H -1.78562  -0.606646  1.18995    -0.0752103 -0.468049   0.229802 
H  2.65811  -0.293746  2.15275    -0.260394   0.363392   0.377635 
H  4.86667  -0.916305  1.62612     0.841582   0.206094   0.675028 
36
Energy=-230.194704224 Properties=species:S:1:pos:R:3:forces:R:3
C  2.96172   -5.28     -0.860607 -0.0512944  0.758293   0.808491 
N  2.17866   -4.77941   0.243725 -0.637286   1.44769    0.412217 
C  1.94869   -5.57617   1.40753   1.52311   -0.798507  -0.275935 
C  1.77268   -3.46034   0.30392  -0.374721   0.637121  -1.20357  
C  2.38699   -2.57567   1.17292  -1.24265   -0.198381   0.893196 
C  2.05166   -1.24205   1.18481  -1.07537    0.715315   0.169573 
C  0.99644   -0.731409  0.420601  1.3135    -2.10409   -1.47957  
C  0.570191   0.613459  0.284932 -1.29978    4.2306     0.233837 
C  1.10064    1.70528  -0.355804  3.16096    0.367702  -0.56042  
C  1.27606    3.28154  -0.400722 -4.77894   -3.17625    1.9976   
C  1.61231    4.1738   -1.40885  -0.456953  -0.486748   0.620134 
C  0.937896   5.37352  -1.41959  -0.27727    0.265622   0.183393 
C -0.012373   5.71667  -0.475835  0.545178  -1.17429    1.48465  
N -0.627764   6.97967  -0.512221 -1.52469   -0.294928  -1.53146  
O -0.903851   7.56003   0.504462  0.252289   0.27644    0.506845 
O -1.0194     7.29855  -1.63301   0.401662   0.579501   0.285968 
C -0.350639   4.82976   0.569428  1.3074     0.173506  -0.361607 
C  0.296288   3.60686   0.590119  0.117172   2.27966   -0.545441 
C  0.403463  -1.65908  -0.460966 -0.0619342  0.894689  -0.261516 
C  0.790609  -2.9498   -0.591157  1.85941   -0.340302   1.1028   
H  3.78152   -5.84025  -0.439692  0.671759  -0.114427  -0.113777 
H  2.3111    -5.92866  -1.33928  -0.917347  -1.70489   -1.59261  
H  3.29795   -4.5269   -1.5896   -0.123699  -0.0089218  0.738053 
H  1.84972   -5.09245   2.3851    0.258024   0.389825  -0.531393 
H  2.84209   -6.19982   1.36558   0.0547771 -0.625528   1.01184  
H  1.09993   -6.22246   1.30226  -0.804141  -0.422368  -0.221549 
H  2.84661   -2.95727   2.06549   0.920326  -0.132937  -0.248035 
H  2.49335   -0.649473  1.95038   0.377381   0.650334   0.204289 
H -0.427815   0.742901  0.751859  0.433909   0.237329   0.0835783
H  1.95334    1.54966  -0.965092  1.21455   -1.7837    -0.644843 
H  2.34493    3.96948  -2.1465    0.356511  -0.318264  -0.521211 
H  1.00636    6.0835   -2.20088   0.646246   0.460444  -0.753843 
H -1.03191    5.17505   1.30772  -0.517904  -0.0491142  0.392453 
H  0.0867294  2.88801   1.3438   -0.224049  -0.223078   0.320587 
H -0.313072  -1.3121   -1.1765   -0.483379   0.360074  -0.0804081
H  0.465752  -3.52144  -1.41076  -0.562765  -0.767415  -0.522319 
36
Energy=-234.216739258 Properties=species:S:1:pos:R:3:forces:R:3
C  2.77661   -5.3441   -0.958953   -0.032828   -0.0888066   -0.0222122  
N  1.46865   -4.82499  -0.648936    0.0218332  -0.0073894    0.0140664  
C  0.357079  -5.73722  -0.564435   -0.0613505   0.0423756    0.0738882  
C  1.2864    -3.4872   -0.459832   -0.116512   -0.0447964    0.0221709  
C  2.3685    -2.59467  -0.472629    0.0454235   0.231156     0.0470122  
C  2.19114   -1.24667  -0.265605   -0.0845548  -0.0619137   -0.0244751  
C  0.920199  -0.698765 -0.0419046   0.0762597   0.00348947  -0.0294793  
C  0.672225   0.701228  0.174969    0.0106869  -0.00827706  -0.000843264
C  1.58938    1.68932   0.185847   -0.00207703  0.0261013    0.0143874  
C  1.33644    3.09168   0.400275   -0.0117684  -0.0256846   -0.0656676  
C  0.0603061  3.61681   0.663476    0.0452051  -0.0334782   -0.0113839  
C -0.12815    4.96531   0.840737   -0.00534236  0.000501485 -0.0250186  
C  0.957105   5.83498   0.75161    -0.0404878   0.016827     0.0619852  
N  0.756978   7.2363    0.938668    0.0717265   0.0281512   -0.0406527  
O -0.36893    7.62975   1.1799     -0.0610488  -0.0363327    0.0110997  
O  1.72635    7.96748   0.844306    0.0290675  -0.00898804   0.00131414 
C  2.23404    5.34262   0.495545    0.0650402  -0.00448375  -0.0194527  
C  2.41454    3.98911   0.324357   -0.026114    0.13948      0.0348074  
C -0.158763  -1.59173  -0.03851     0.0344255  -0.0545198   -0.022052   
C  0.010697  -2.94037  -0.238874   -0.0835323   0.0400062    0.0388503  
H  2.70269   -6.41134  -1.1554      0.0197899   0.0124107   -0.0149564  
H  3.47532   -5.19968  -0.129957    0.00415134  0.0144149    0.0337619  
H  3.18433   -4.85994  -1.84914     0.0381454  -0.00329528  -0.039851   
H -0.156299  -5.63694   0.397983    0.00882914 -0.000918736 -0.0573696  
H -0.36363   -5.56411  -1.36868    -0.0469215   0.0250034   -0.0156951  
H  0.711975  -6.75872  -0.64821     0.0556341  -0.0720797    0.00319054 
H  3.36646   -2.95951  -0.634363    0.091893   -0.00587285  -0.0136467  
H  3.0552    -0.601926 -0.280799    0.034354   -0.0111806    0.00279806 
H -0.368932   0.945636  0.336812   -0.0229212   0.0108192    0.0157318  
H  2.6265     1.44276   0.00917347  0.0392661   0.00155998   0.00961133 
H -0.787518   2.95461   0.726697   -0.020683    0.00422511   0.0156982  
H -1.1052     5.37382   1.04116    -0.0556362   0.0161868    0.0182064  
H  3.05779    6.04075   0.433705   -0.0331039  -0.0729896    0.00357389 
H  3.40596    3.61191   0.127358    0.0237761  -0.0448129   -0.0155126  
H -1.15497   -1.2057    0.120789   -0.0352788  -0.0103552    0.0168846  
H -0.862909  -3.57168  -0.221397    0.0246535  -0.0165324   -0.0207697  
36
Energy=-233.262191859 Properties=species:S:1:pos:R:3:forces:R:3
C  6.38648  -2.26207    -1.58468   0.0655579   0.0502366   0.0344899 
N  5.56551  -2.15529    -0.405228  0.209282   -0.0785753   0.249482  
C  6.08301  -2.67409     0.834947  0.078734   -0.167527   -0.0586076 
C  4.32176  -1.6009     -0.471622 -0.145203    0.0390948   0.111348  
C  3.83966  -1.03106    -1.65931  -0.105991   -0.0650923   0.136773  
C  2.59225  -0.455799   -1.72614  -0.951424    0.195771    0.24788   
C  1.73922  -0.420092   -0.614117  0.597637    0.146004    2.09044   
C  0.429286  0.178406   -0.372793 -1.06701     0.71803    -1.64451   
C -0.138467  0.903865    0.611571  1.68834    -1.28862     0.137043  
C -1.45623   1.49058     0.73393  -1.17352     0.297021   -1.15546   
C -2.59926   0.836535    1.22306   0.66716    -0.0100677  -0.0676988 
C -3.83525   1.43185     1.16557  -0.201062    0.26616    -0.0463499 
C -3.96823   2.70171     0.607141  0.245526   -0.083824    0.0618798 
N -5.25397   3.31995     0.548767 -0.390329    0.0749323  -0.0217391 
O -5.3103    4.51653     0.335062  0.128463   -0.141694   -0.0187799 
O -6.23129   2.61395     0.72089   0.150371    0.042142    0.0177718 
C -2.85235   3.37545     0.117797 -0.181856    0.134132    0.150872  
C -1.61665   2.77336     0.1842   -0.0342082  -0.0973907   0.142644  
C  2.22052  -0.997743    0.567505  0.706225   -0.17405    -0.00849819
C  3.46757  -1.56931     0.644001 -0.0715403  -0.064793   -0.0545108 
H  6.54506  -1.26646    -1.99294   0.196494    0.166853   -0.181749  
H  5.91081  -2.87326    -2.35701  -0.00751267 -0.0912829   0.0441592 
H  7.36141  -2.6937     -1.34744  -0.224338    0.0171559   0.0995801 
H  6.02578  -3.76784     0.852415  0.0838876  -0.0614358   0.0163956 
H  7.12127  -2.37227     0.999627 -0.0472437   0.0097676  -0.166853  
H  5.4903   -2.29593     1.66086   0.273798   -0.00441473  0.0672584 
H  4.45259  -1.02535    -2.54218  -0.0212089   0.0149407  -0.093652  
H  2.26862  -0.0272503  -2.66109  -0.067314    0.108923   -0.0829783 
H -0.126618 -0.00287928 -1.28276  -0.857453    0.354366   -0.134852  
H  0.425851  1.09503     1.51303   0.468974   -0.00952458  0.168883  
H -2.50963  -0.148959    1.64978   0.0783586  -0.0887746  -0.00659837
H -4.71577   0.933999    1.53772  -0.0415188  -0.0426686   0.0271884 
H -2.98525   4.36058    -0.308379  0.0391375  -0.0586873   0.00914709
H -0.754572  3.29964    -0.195063  0.055325   -0.066372   -0.0445563 
H  1.58808  -0.998336    1.4432    0.0605223  -0.0160006  -0.00594798
H  3.77637  -1.99403     1.58544  -0.205056   -0.0247364  -0.0198937 
36
Energy=-233.495015477 Properties=species:S:1:pos:R:3:forces:R:3
C  5.31885  -0.977553   -3.8719     0.0555133 -0.186956   -0.0879715 
N  4.51426  -1.86991    -3.07649   -0.080504  -0.0363824  -0.0105667 
C  4.80242  -3.28061    -3.11991    0.144769   0.0404745  -0.211721  
C  3.49494  -1.38337    -2.31299   -0.160332  -0.0470216   0.18847   
C  3.25402  -0.00526218 -2.21044   -0.0969918 -0.108824    0.0652705 
C  2.23742   0.490642   -1.42812   -0.334923  -0.149148    0.478967  
C  1.3874   -0.357035   -0.703938   1.13307   -0.295001   -0.0557643 
C  0.362745  0.0462951   0.230609  -0.823282   0.915108    0.418022  
C  0.454694  0.881725    1.28475    0.633692  -0.575761   -0.6259    
C -0.606585  1.32698     2.15346   -0.74466    0.198639    0.110862  
C -1.74689   0.555693    2.43339    0.382968   0.114098   -0.279759  
C -2.76366   1.05107     3.21196   -0.187036   0.337074    0.329464  
C -2.67487   2.34172     3.73002    0.533782  -0.298263   -0.336231  
N -3.73219   2.85355     4.54172   -0.853782   0.413707    0.55153   
O -3.79651   2.48885     5.70083    0.171302  -0.0672551  -0.379049  
O -4.51971   3.628       4.02864    0.383757  -0.193601    0.00630862
C -1.55493   3.12777     3.47229   -0.383471   0.00522448  0.142656  
C -0.538293  2.62131     2.69524    0.120471  -0.304537   -0.0241682 
C  1.6255   -1.73268    -0.815677  -0.1426     0.152548   -0.202358  
C  2.64244  -2.23575    -1.59053   -0.112497   0.222876    0.00630058
H  5.69641  -1.51171    -4.74092    0.0267004 -0.0861447  -0.073931  
H  6.176    -0.59497    -3.31046    0.046059   0.0466763   0.0655367 
H  4.72379  -0.131354   -4.22251    0.113041  -0.192554   -0.0850172 
H  4.64096  -3.68009    -4.12699    0.0741254  0.0236473  -0.0345068 
H  5.83119  -3.49413    -2.8162     0.0529325  0.116285   -0.0580031 
H  4.13829  -3.80614    -2.44228    0.29815   -0.114613   -0.15337   
H  3.87762   0.691962   -2.73976   -0.0210116  0.13095     0.0734408 
H  2.09513   1.55828    -1.37876   -0.0651533  0.0812765   0.0672146 
H -0.607353 -0.336147   -0.0567691 -0.269845  -0.136165    0.265009  
H  1.42371   1.27309     1.55948    0.18363    0.12828    -0.206728  
H -1.82999  -0.440764    2.03154    0.0530793 -0.0474125  -0.0297375 
H -3.64151   0.464413    3.42849   -0.0240245 -0.100389   -0.00459939
H -1.51247   4.12493     3.88901    0.0866914 -0.0407139  -0.0729185 
H  0.32819   3.23348     2.49917    0.0390203 -0.0062532  -0.0342597 
H  0.985106 -2.41818    -0.280129   0.0097927 -0.0209921   0.0520036 
H  2.77144  -3.30526    -1.63007   -0.242437   0.0811246   0.145503  
36
Energy=-233.337206504 Properties=species:S:1:pos:R:3:forces:R:3
C  1.99102   4.12709   -4.15106   0.0616522  -0.089747   -0.0416086 
N  0.978154  3.18754   -3.74133  -0.147885    0.191117   -0.288405  
C -0.217292  3.07111   -4.53647  -0.0491126  -0.0694112   0.0415217 
C  1.13498   2.4449    -2.60883  -0.0432667  -0.11433     0.136093  
C  2.32056   2.49689   -1.86088  -0.166612   -0.0665941   0.0903142 
C  2.48937   1.73681   -0.727215 -0.250354   -0.496124    0.802297  
C  1.48174   0.881638  -0.259345 -1.50238    -1.01475    -1.16394   
C  1.41824  -0.0822665  0.835024  1.77258     0.407408    1.08178   
C  1.03341  -1.36748    0.968261  0.547313    1.1992     -1.13985   
C  1.2247   -2.20552    2.12746  -0.409438   -0.209693    0.880754  
C  2.38976  -2.26432    2.91023  -0.330401    0.366404   -0.492236  
C  2.45864  -3.07197    4.01853  -0.241196   -0.302102    0.341826  
C  1.36271  -3.85547    4.37506  -0.0120685   0.430346   -0.438598  
N  1.43605  -4.69221    5.52971   0.0731002  -0.631647    0.744521  
O  1.49941  -4.1609     6.62258   0.0759425   0.0716816  -0.378436  
O  1.43533  -5.89817    5.35977  -0.127709    0.356049   -0.144907  
C  0.193487 -3.81484    3.62018   0.184592   -0.299081    0.212844  
C  0.131483 -2.99861    2.51393   0.235124   -0.0527214  -0.064318  
C  0.296196  0.838941  -1.00381   0.0335466   0.310508   -0.628748  
C  0.121877  1.59078   -2.14047  -0.108016    0.108621   -0.128363  
H  2.95177   3.61778   -4.17616   0.239929    0.0374355  -0.165208  
H  2.07123   4.96793   -3.45619  -0.0580911   0.0660709   0.028618  
H  1.78436   4.51687   -5.15028  -0.0534203  -0.102538    0.18336   
H -0.329612  2.0528    -4.92415  -0.0363248   0.00227119  0.0359953 
H -1.10857   3.32861   -3.95723  -0.0356494  -0.00301453  0.00443218
H -0.162966  3.74631   -5.38357   0.0316427   0.0674156  -0.0493922 
H  3.12913   3.13128   -2.17544   0.079589    0.0332658   0.0782565 
H  3.42085   1.8088    -0.18897   0.115462   -0.0618517   0.075767  
H  1.87019   0.423469   1.67759   0.222352   -0.443371    0.76892   
H  0.595765 -1.87346    0.119687 -0.192202    0.0063933  -0.110079  
H  3.24617  -1.66887    2.63948   0.0157609   0.0657563  -0.0860581 
H  3.35048  -3.12231    4.62166   0.0835469   0.0476651  -0.00104869
H -0.641784 -4.43227    3.92163  -0.00538197  0.0710591  -0.0757629 
H -0.776962 -2.96937    1.93267  -0.0138867   0.0400073  -0.0257253 
H -0.50719   0.199057  -0.669224  0.00856258  0.0280385  -0.0479058 
H -0.815099  1.50826   -2.66708   0.00270353  0.0502607  -0.0367174 
36
Energy=-233.606122048 Properties=species:S:1:pos:R:3:forces:R:3
C  4.88079    3.32627   -2.83944     0.113007     0.0480948  -0.0257261 
N  4.79194    1.88906   -2.78486     1.78959e-05 -0.104385    0.0212755 
C  5.76313    1.11479   -3.5144     -0.0383755   -0.0122744  -0.210737  
C  3.80031    1.27995   -2.0747      0.0878178   -0.0727219  -0.0437815 
C  2.88932    2.0229    -1.30929    -0.244916    -0.143358    0.139309  
C  1.89793    1.41145   -0.578065    0.0791363   -0.117197    0.0235088 
C  1.74397    0.017976  -0.570352    0.203979     0.144543    0.188302  
C  0.746775  -0.682531   0.1942     -0.562       -0.118997    0.270274  
C -0.0292524 -0.17142    1.17101    -0.645882     1.69913     0.351446  
C -1.14919   -0.703801   1.93028     0.71167     -1.69622    -0.504382  
C -2.13588   -0.0545015  2.6908      0.721224     0.284547   -0.465652  
C -3.07629   -0.769926   3.39021     0.0215446   -0.346481    0.180558  
C -3.05384   -2.16293    3.35725     0.155228     0.243784   -0.149652  
N -4.03403   -2.90287    4.08558    -0.390241    -0.357867    0.256317  
O -4.1918    -2.64592    5.26446     0.0572163    0.219602   -0.185087  
O -4.66221   -3.75719    3.48663     0.279464     0.071295   -0.0279848 
C -2.08995   -2.83352    2.60906    -0.236501    -0.158724   -0.0510324 
C -1.15445   -2.1084     1.90699    -0.623741    -0.415762    0.354532  
C  2.64989   -0.719904  -1.34263    -0.0833025    0.0726057  -0.104299  
C  3.64649   -0.117047  -2.07134    -0.131143    -0.0763906   0.143878  
H  4.22737    3.69354   -3.62762    -0.151357     0.258867   -0.198048  
H  5.89729    3.66733   -3.05552    -0.0826864   -0.253992    0.0888124 
H  4.55704    3.76679   -1.89382     0.306089     0.0115633  -0.147915  
H  5.34963    0.13875   -3.79046     0.184432     0.404065   -0.172582  
H  6.09055    1.62907   -4.42243    -0.195637     0.0329959   0.0984668 
H  6.63637    0.943659  -2.89423     0.373429    -0.103985    0.166349  
H  2.96292    3.09458   -1.2738     -0.19018      0.033062    0.0275495 
H  1.22467    2.02603   -0.00226614 -0.0356441    0.0176363   0.00448633
H  0.617095  -1.71628   -0.0964545   0.0275851   -0.0654566  -0.0458522 
H  0.0934709  0.865752   1.44822     0.38029      0.384265   -0.238792  
H -2.15806    1.0222     2.73004     0.0288854    0.122982   -0.0480306 
H -3.83445   -0.277044   3.97666    -0.0133822    0.0831273   0.0135399 
H -2.09792   -3.91502    2.60049     0.0269216    0.0425135  -0.0267959 
H -0.410188  -2.6322     1.3276     -0.0701393   -0.00987983  0.160709  
H  2.55703   -1.79576   -1.36977     0.0304657   -0.0389145   0.00460699
H  4.31113   -0.745001  -2.64229    -0.0932731   -0.0820746   0.152428  
36
Energy=-233.260299911 Properties=species:S:1:pos:R:3:forces:R:3
C  1.87336   5.04538  -3.06015   -0.0406555   -0.0344504  -0.0174429 
N  1.76317   4.59374  -1.69618    0.330692     0.223871   -0.0485849 
C  1.80386   5.58053  -0.647568   0.0583852    0.137231   -0.0798682 
C  1.6385    3.26735  -1.40667   -0.0107665    0.0124796   0.0753869 
C  1.52376   2.30673  -2.42244   -0.0762738   -0.236205    0.224435  
C  1.38095   0.969509 -2.13459    0.000744493 -0.855373    0.427058  
C  1.3532    0.50135  -0.813381   0.00874266   0.629298    2.39737   
C  1.1996   -0.814721 -0.193679   0.0786222   -1.24686    -1.96093   
C  0.971401 -1.30485   1.04135   -0.945252     1.6251      0.113855  
C  0.681782 -2.65492   1.48925    0.979827    -0.94948    -0.90342   
C -0.429622 -3.16447   2.18113    0.301209     0.784271   -0.160721  
C -0.507447 -4.49394   2.51552    0.182237    -0.138245    0.0441351 
C  0.532083 -5.35704   2.17421   -0.0699589    0.130481   -0.0442868 
N  0.446113 -6.73913   2.52232    0.0770741   -0.211513    0.0295389 
O -0.464298 -7.09465   3.24719   -0.0133642    0.0789207  -0.0385329 
O  1.29266  -7.49233   2.07593   -0.0302011    0.0814602   0.0178006 
C  1.6443   -4.88091   1.48513    0.0485432   -0.189313    0.00790876
C  1.71155  -3.54799   1.14946   -0.136087    -0.530706    0.0230593 
C  1.4768    1.46237   0.197916   0.12253      1.06395    -0.23165   
C  1.61411   2.80062  -0.0812191 -0.0368357   -0.00544221  0.14303   
H  2.32975   4.25753  -3.65519    0.138397     0.210364   -0.113923  
H  2.49533   5.94068  -3.149     -0.0929641   -0.0978821   0.209101  
H  0.887134  5.26115  -3.47713   -0.092422     0.102363   -0.104216  
H  2.29803   6.49612  -0.990099  -0.140477    -0.209968   -0.0596694 
H  0.801004  5.83274  -0.291378  -0.0735445    0.0592911  -0.0330305 
H  2.36854   5.19114   0.192637   0.176989     0.122468    0.132414  
H  1.53357   2.60885  -3.45385   -0.104408    -0.179236   -0.0689563 
H  1.29237   0.270337 -2.95058   -0.0289612   -0.130069   -0.0848407 
H  1.28666  -1.50019  -1.02584   -0.241587    -0.999665    0.0962588 
H  0.870489 -0.615753  1.86755   -0.180168     0.375654    0.111023  
H -1.23577  -2.50476   2.45722   -0.0602098    0.115707   -0.0246961 
H -1.3569   -4.88992   3.04779   -0.0624575    0.00621077  0.00438487
H  2.43496  -5.57404   1.23174   -0.0285073    0.0500137   0.0133757 
H  2.5747   -3.1837    0.614426  -0.0180557    0.044524    0.0120987 
H  1.46974   1.13904   1.22856    0.0350342    0.194581   -0.112235  
H  1.70214   3.48697   0.745355  -0.05587     -0.0338223   0.00477427
36
Energy=-233.54550135 Properties=species:S:1:pos:R:3:forces:R:3
C  3.88971   -3.63549   -3.71742   -0.00790075   0.00043249   0.0119163 
N  3.48794   -2.2521    -3.68116    0.190219     0.222084    -0.263414  
C  3.66311   -1.46284   -4.87338    0.154345    -0.125641    -0.114282  
C  2.97079   -1.7042    -2.54493   -0.0511081    0.133867     0.00379511
C  2.73053   -2.4833    -1.40344   -0.0158787    0.182061     0.0364995 
C  2.19334   -1.93806   -0.260823  -0.141886     0.660216     0.637637  
C  1.86954   -0.576476  -0.178577  -0.732303     0.995998    -1.52032   
C  1.21158    0.221464   0.849743   0.238799    -1.24074      1.53317   
C  0.110214   0.997508   0.898395   0.624758    -0.588767    -0.614005  
C -0.454951   1.603      2.07779    0.0704016    0.285906     0.174839  
C -0.0376886  1.3055     3.38582    0.0342855    0.00147075  -0.20019   
C -0.617602   1.91582    4.47053   -0.0541413    0.121769     0.0552126 
C -1.64286    2.84032    4.28028    0.110025    -0.0175727   -0.0609175 
N -2.24162    3.47477    5.41063   -0.179744     0.100721     0.160216  
O -1.59422    3.54996    6.4382     0.0568343   -0.123687    -0.0765744 
O -3.37382    3.9064     5.28804    0.0932215    0.0105731   -0.120017  
C -2.07452    3.15765    2.99516   -0.130976    -0.0379329    0.0813742 
C -1.48411    2.54497    1.91353   -0.0221306   -0.0601769    0.0800454 
C  2.11893    0.199967  -1.31722    0.0919645   -0.307608    -0.553835  
C  2.65003   -0.338226  -2.46437    0.0235593   -0.000846664  0.170942  
H  4.41204   -3.87487   -2.79387    0.183536    -0.134018     0.0173512 
H  4.56343   -3.84752   -4.55255   -0.178376     0.257282     0.0625734 
H  3.01771   -4.28854   -3.79628   -0.0548044   -0.132488    -0.0795999 
H  4.69709   -1.52002   -5.23044   -0.0474118   -0.089206     0.00695901
H  2.99415   -1.78659   -5.67581    6.88683e-05 -0.115872    -0.00887249
H  3.44306   -0.423659  -4.65404    0.136192    -0.123683    -0.307599  
H  2.95476   -3.53442   -1.41108   -0.0779508   -0.0693773    0.0736357 
H  2.0235    -2.57938    0.589117  -0.0922836   -0.0403266    0.104543  
H  1.75711    0.0214837  1.76207   -0.233499     0.213379     0.687289  
H -0.440196   1.1828    -0.0128426 -0.00685506   0.00155011  -0.144286  
H  0.748817   0.586287   3.54536    0.000930351 -0.0384911   -0.00209132
H -0.302638   1.69011    5.47627    0.0286586   -0.017206     0.0573799 
H -2.87076    3.88013    2.87766    0.0580373   -0.0382335   -0.0288022 
H -1.82094    2.79484    0.919497   0.0197442   -0.00116662  -0.0492852 
H  1.89163    1.2556    -1.28888   -0.011423    -0.0207734   -0.033804  
H  2.81449    0.315954  -3.30523   -0.0769069    0.136508     0.222517  
36
Energy=-233.545753325 Properties=species:S:1:pos:R:3:forces:R:3
C  5.05132   4.22245   0.830685   -0.0135078   -0.021808    0.0114253  
N  5.20316   2.80575   0.615143    0.189491     0.243672   -0.478754   
C  6.53356   2.28416   0.433712    0.028532    -0.0169096  -0.12316    
C  4.11513   1.98606   0.560909   -0.0865274   -0.153622   -0.0337698  
C  2.82187   2.47372   0.800487    0.0190927   -0.226542    0.121355   
C  1.7234    1.64704   0.763327   -0.224968    -0.524054   -0.327055   
C  1.84204   0.280243  0.47465     0.869732     0.668573   -0.772361   
C  0.761412 -0.660003  0.287472   -1.71462     -0.238545    0.276642   
C -0.287892 -0.597666 -0.556734    0.968891     1.1136      0.659108   
C -1.46117  -1.43683  -0.636882   -0.259546    -1.36185     0.109102   
C -2.39153  -1.59265   0.404121    0.492335     0.188791   -0.145809   
C -3.42041  -2.49655   0.30538    -0.167747    -0.203106   -0.139592   
C -3.54635  -3.28189  -0.83893     0.120644     0.17549    -0.000259062
N -4.6172   -4.22088  -0.940598   -0.244793    -0.203763    0.0725856  
O -4.85356  -4.71186  -2.0286      0.126678     0.0748471   0.0528259  
O -5.2433   -4.47909   0.0715983   0.0680342    0.0701152  -0.0682021  
C -2.64124  -3.14653  -1.88823    -0.18079     -0.00997974 -0.0593322  
C -1.61614  -2.23442  -1.78287    -0.130335     0.172388    0.04247    
C  3.13377  -0.201297  0.227415   -0.0992693    0.103585    0.190405   
C  4.2368    0.616831  0.268206   -0.0209436    0.0400855   0.140527   
H  4.06907   4.52802   0.477299    0.174174     0.22455    -0.0906285  
H  5.8025    4.80462   0.289298    0.0165672   -0.234715    0.0333804  
H  5.12198   4.46197   1.89404     0.0578551    0.105934    0.123439   
H  6.52276   1.43013  -0.252121    0.139879     0.357755    0.0127405  
H  7.21575   3.04356   0.0411131  -0.236119    -0.00948055 -0.00427317 
H  6.92606   1.94263   1.38541     0.254608    -0.155447    0.317147   
H  2.67161   3.5125    1.03187    -0.182615    -0.0327729   0.128311   
H  0.750522  2.06884   0.958586   -0.124265    -0.0286249  -0.00871939 
H  0.81305  -1.46619   1.00673    -0.158842    -0.390162   -0.0743973  
H -0.328241  0.200975 -1.28349     0.250038     0.236967   -0.140434   
H -2.29933  -0.996387  1.29703     0.0906445    0.0725633   0.035992   
H -4.13598  -2.62148   1.10163    -0.043452     0.0105227   0.0480568  
H -2.76469  -3.7679   -2.76483     0.0436171    0.0409384   0.0444986  
H -0.917863 -2.13204  -2.59891     0.0806914    0.0160687   0.0239256  
H  3.26437  -1.24733  -0.00833419  0.000885484 -0.0242632  -0.022604   
H  5.20236   0.180347  0.0701642  -0.104054    -0.0807992   0.045414   
36
Energy=-233.345673638 Properties=species:S:1:pos:R:3:forces:R:3
C  1.30153  -1.13239    -5.63127    0.0398153   -0.141525   -0.0661961  
N  1.5689   -1.94719    -4.47327   -0.278562    -0.139843    0.00365661 
C  1.77634  -3.36117    -4.65368   -0.121988    -0.0719544  -0.0218558  
C  1.60046  -1.3875     -3.23053    0.0243573   -0.0297507   0.256967   
C  1.4638   -0.00307771 -3.0504     0.134182    -0.113422   -0.00934298 
C  1.51186   0.567478   -1.79997   -0.131842    -0.137008    0.663937   
C  1.68961  -0.207461   -0.645241  -0.81199     -0.528503   -0.970591   
C  1.63053   0.24021     0.72847    0.0531927    1.42138     1.18996    
C  0.610943  0.795921    1.41348   -0.986165    -1.01062    -0.853321   
C  0.505983  1.25258     2.7885     1.54762      0.474375    0.406871   
C -0.49814   1.04459     3.74872    0.13208     -0.156234   -0.958432   
C -0.403884  1.59514     5.00306    0.308108     0.179681    0.27851    
C  0.698183  2.38099     5.33463   -0.0460897   -0.199608   -0.408836   
N  0.793402  2.95262     6.63959    0.0487004    0.256924    0.72915    
O  0.935312  4.15748     6.73369    0.0994436   -0.232163   -0.249517   
O  0.729698  2.19956     7.5946    -0.14161      0.0211775  -0.310439   
C  1.71057   2.60127     4.40451   -0.0824434    0.265014    0.299705   
C  1.61036   2.04132     3.15141    0.000262019  0.036343    0.504695   
C  1.81694  -1.59016    -0.828269   0.125199     0.199014   -0.0315949  
C  1.7757   -2.16724    -2.07444    0.104562     0.171012   -0.0125933  
H  1.21969  -1.77008    -6.50861    0.0118173   -0.027087    0.0035256  
H  2.10309  -0.410203   -5.81079    0.0382074    0.0116496   0.00510858 
H  0.360863 -0.58974    -5.51396   -0.0452401    0.0278114  -0.0194999  
H  1.57667  -3.90219    -3.7224    -0.0988025    0.054754   -0.50903    
H  1.13507  -3.7662     -5.44167   -0.0526515    0.134891    0.101417   
H  2.80752  -3.548      -4.93333    0.382986    -0.169999   -0.118713   
H  1.33027   0.64068    -3.90065    0.0125928    0.0800014  -0.0416812  
H  1.40588   1.63701    -1.71394   -0.0225369    0.0887157   0.085988   
H  2.60334   0.168385    1.19582    0.0628228   -0.194767    0.492651   
H -0.362799  0.852429    0.94843   -0.155224    -0.179408   -0.522774   
H -1.35875   0.445224    3.50086   -0.0622308   -0.0694105  -0.0807024  
H -1.17208   1.44029     5.74305   -0.0635152   -0.0676743  -0.000120888
H  2.55493   3.2138      4.69025   -0.0217847   -0.0206317  -0.0643219  
H  2.3978    2.21365     2.43429   -0.0359998   -0.00802554 -0.005232   
H  1.9455   -2.22153     0.0387167 -0.0138608   -0.0176488   0.0307591  
H  1.8825   -3.23767    -2.14388    0.0465875    0.0925481   0.201897   
36
Energy=-233.140152647 Properties=species:S:1:pos:R:3:forces:R:3
C  3.21755   -1.84247    5.21016  -0.058917    0.0332547   0.173763  
N  1.97051   -1.44674    4.60624  -0.142363   -0.205318   -0.157124  
C  0.789905  -1.41168    5.43083   0.122815   -0.15455     0.177905  
C  1.9113    -1.13858    3.27952  -0.143442    0.0468958  -0.0918492 
C  3.06812   -1.10169    2.48696  -0.197353    0.0801631  -0.215208  
C  3.01501   -0.774925   1.15211  -0.345524    0.0993686  -0.88518   
C  1.80195   -0.472939   0.517431 -1.93084     0.902847    0.641552  
C  1.44606   -0.0381095 -0.831406  1.7337     -0.464243   -1.08205   
C  0.5371     0.791649  -1.38177  -0.00961915 -0.76422     1.49209   
C  0.341516   1.1277    -2.7718    0.558428    0.0631839  -0.941343  
C  0.282083   0.174126  -3.80172   0.149018    0.146882    0.569099  
C  0.193915   0.55691   -5.11742  -0.0146003   0.402999   -0.417205  
C  0.170763   1.91105   -5.4458   -0.031499   -0.242195    0.700591  
N  0.0763998  2.30704   -6.81439   0.0173951   0.279475   -1.104     
O -1.02279    2.57542   -7.26206   0.243387   -0.082951    0.35209   
O  1.10446    2.35145   -7.46579  -0.231832   -0.0959313   0.354811  
C  0.224507   2.87846   -4.44591  -0.118877   -0.0714355  -0.404931  
C  0.307546   2.48575   -3.12957  -0.154008   -0.271685    0.173056  
C  0.648062  -0.519313   1.30987   0.0627343  -0.105426    0.849138  
C  0.693361  -0.839299   2.64524   0.0157758  -0.0291205  -0.179178  
H  3.70628   -0.961823   5.62086   0.277658    0.16039     0.204471  
H  3.89392   -2.29587    4.47993  -0.266589   -0.0952593   0.261156  
H  3.05294   -2.55279    6.02345  -0.131231    0.0235704  -0.0942068 
H  0.535534  -2.41506    5.78915   0.0550352  -0.00368417  0.0731141 
H  0.916504  -0.750565   6.29286   0.148613   -0.0347274   0.00654445
H -0.0473715 -1.04359    4.84781   0.032426   -0.0148548   0.343319  
H  4.02669   -1.31932    2.92167   0.100945    0.11231    -0.151398  
H  3.93261   -0.756274   0.586239  0.097877    0.0575727  -0.103895  
H  2.18255   -0.510661  -1.46718   0.0662149   0.210425   -0.941116  
H -0.187684   1.2731    -0.741045  0.0660253   0.256071    0.292029  
H  0.307287  -0.875783  -3.56011   0.0132403  -0.0468071   0.0935075 
H  0.14978   -0.170323  -5.91169  -0.0130849  -0.104516   -0.00292827
H  0.202907   3.92179   -4.73013   0.0106843  -0.0321334   0.119809  
H  0.347712   3.23881   -2.35802   0.0373847  -0.00986134  0.0575569 
H -0.306919  -0.302327   0.854066  0.0281721  -0.033507    0.0865483 
H -0.232499  -0.854278   3.19716  -0.0477439  -0.0129824  -0.250532  
36
Energy=-234.184626119 Properties=species:S:1:pos:R:3:forces:R:3
C  3.23943    5.29201   0.809146   0.140153    -0.136749   -0.0721964 
N  3.94678    4.05705   0.573367  -0.00214039  -0.0655014  -0.0677223 
C  5.37988    4.09775   0.431868   0.0264804    0.0770174  -0.150434  
C  3.27643    2.88279   0.413073  -0.192379    -0.222523    0.0123552 
C  1.90399    2.85916   0.0898644  0.215385    -0.0436094   0.118124  
C  1.22503    1.67435  -0.0446391  0.0189957    0.0965631  -0.051467  
C  1.86378    0.438942  0.106697  -0.0382946    0.0157654   0.0273481 
C  1.20659   -0.832187 -0.0253171  0.0541908    0.176649   -0.0730009 
C -0.106882  -1.04304  -0.223037  -0.217956    -0.068876    0.0184684 
C -0.757097  -2.32225  -0.351391   0.0658323   -0.179005   -0.027805  
C -0.0687136 -3.55302  -0.3819    -0.299257     0.135891   -0.00939116
C -0.754703  -4.73818  -0.527457   0.178457     0.0693071  -0.0189571 
C -2.14113   -4.72651  -0.658635   0.012525    -0.261301   -0.0331945 
N -2.83952   -5.96536  -0.850127   0.111833     0.0581353   0.0241492 
O -2.18573   -6.99495  -0.885847  -0.107317     0.208809    0.0178563 
O -4.04975   -5.91778  -0.971424   0.00774962  -0.0353249   0.00371297
C -2.84239   -3.52531  -0.62948   -0.146452    -0.0368795  -0.0994623 
C -2.15744   -2.34576  -0.475135   0.0474012    0.0241778  -0.0121572 
C  3.22781    0.466911  0.411472   0.219906     0.10037     0.0779502 
C  3.92254    1.64277   0.576489  -0.384733     0.00640495 -0.164943  
H  3.8602     5.94195   1.4157     0.128348     0.130011    0.0927428 
H  2.32774    5.08116   1.35902   -0.0902356    0.0378272   0.0940619 
H  2.97855    5.82189  -0.112951   0.0443102   -0.031015   -0.0804069 
H  5.90154    3.99514   1.38775   -0.0184103    0.00318888  0.0689504 
H  5.71563    3.30325  -0.240052  -0.0540295    0.0780369   0.0927669 
H  5.66727    5.04464  -0.0216542  0.0202581    0.122875    0.0288559 
H  1.38087    3.78732  -0.0695791 -0.0506856   -0.0063821  -0.0241637 
H  0.181966   1.71016  -0.304184  -0.134872    -0.0131572  -0.0212286 
H  1.88031   -1.66915   0.0421476  0.0431803   -0.218495    0.0373636 
H -0.78849   -0.202785 -0.279567   0.109192     0.0179579   0.0205692 
H  1.00468   -3.5682   -0.305272   0.0445541   -0.0168304   0.0210181 
H -0.236571  -5.68675  -0.564115  -0.0222685    0.0599455   0.0208533 
H -3.91475   -3.5402   -0.761801   0.0238302   -0.0131014   0.0676831 
H -2.70811   -1.41484  -0.460769   0.0590712   -0.0268021   0.00823234
H  3.75826   -0.463822  0.546434  -8.16644e-05 -0.0728372   0.00410144
H  4.95845    1.59507   0.848092   0.18746      0.0294581   0.0493667 
36
Energy=-233.551338708 Properties=species:S:1:pos:R:3:forces:R:3
C -2.19687    3.48154    3.34038   0.00215009 -0.254895    0.158977  
N -1.95551    2.07556    3.12575   0.353835   -0.32266     0.0296725 
C -2.72906    1.10807    3.86164  -0.423258    0.272984    0.122159  
C -0.950799   1.65462    2.30886   0.294133   -0.00471485 -0.208782  
C  0.111899   2.50995    1.95152  -0.28019    -0.288142   -0.00275477
C  1.10881    2.09138    1.10663   0.682089   -0.370759   -0.384452  
C  1.13244    0.79478    0.581841 -1.34484    -2.20334    -0.660649  
C  1.98423    0.0771874 -0.370094  1.28186     2.28869     0.515839  
C  1.91578   -1.02276   -1.14093  -0.464661    0.233437    0.417309  
C  2.94077   -1.50081   -2.03354   0.28288     0.044924   -0.00988406
C  4.08095   -0.755895  -2.40052  -0.176594   -0.288544    0.00883302
C  5.01419   -1.28077   -3.26651  -0.0711879   0.157864    0.0213007 
C  4.82925   -2.55467   -3.79801   0.197397    0.0557109  -0.133786  
N  5.78879   -3.07309   -4.73058  -0.0120138   0.0767206   0.0393518 
O  6.64745   -2.31638   -5.15352  -0.177751   -0.137198    0.133913  
O  5.688     -4.24285   -5.05174   0.00806041  0.0304881  -0.0191571 
C  3.71373   -3.30938   -3.44943   0.0174222  -0.111545   -0.14297   
C  2.78932   -2.78785   -2.5789   -0.0656218   0.0959538   0.00576339
C  0.0855168 -0.0547355  0.951298 -1.12568     0.196249    0.698835  
C -0.937881   0.351698   1.77592   0.331463    0.14984    -0.0317391 
H -3.16409    3.60087    3.8157   -0.123051    0.00919266  0.0847332 
H -2.22275    3.99121    2.38248   0.0255738   0.128813   -0.167711  
H -1.43866    3.95763    3.97088   0.00147643 -0.0661791   0.064918  
H -2.34474    0.0880153  3.77129   0.0443662   0.439757    0.0851624 
H -2.77008    1.37683    4.92066   0.124823    0.00148907  0.03764   
H -3.7501     1.13       3.48502  -0.334259   -0.200584   -0.0148929 
H  0.151345   3.50581    2.36052   0.0340367   0.0233197  -0.0734169 
H  1.90348    2.77796    0.874834  0.196698    0.133994   -0.147061  
H  2.86974    0.689222  -0.385714  0.908606   -0.145758   -0.690543  
H  1.03031   -1.64666   -1.11811  -0.0149733   0.0148794  -0.00112104
H  4.21846    0.238568  -2.01269   0.00144285  0.0449426   0.0410055 
H  5.88603   -0.714325  -3.56419  -0.0478135  -0.0297833   0.036794  
H  3.57819   -4.28347   -3.89715   0.0433099   0.00018755  0.0608422 
H  1.92052   -3.37699   -2.31786   0.0291211   0.0521434   0.00770736
H  0.0592337 -1.06135    0.561552 -0.0444314   0.0923531   0.110048  
H -1.73141   -0.336678   1.98947  -0.15443    -0.119828    0.00811644
36
Energy=-232.923350384 Properties=species:S:1:pos:R:3:forces:R:3
C  3.40371    4.09637  -3.6145    -0.0162733   0.0309173   0.251829 
N  2.94402    4.01433  -2.24957    0.0190103   0.0633896   0.0223477
C  2.89901    5.2247   -1.46956    0.095528   -0.0233939   0.039933 
C  2.62858    2.81764  -1.68177   -0.108578   -0.453161    0.122759 
C  3.08223    1.60138  -2.23269   -0.19426     0.351705    0.338181 
C  2.74044    0.395761 -1.67365   -0.163023   -0.740395    0.622568 
C  1.95056    0.316359 -0.521731  -1.75531     1.50324     1.10446  
C  1.34853   -0.788838  0.22436    1.097      -1.7246     -0.662695 
C  0.194942  -1.035     0.870421  -0.499654    1.37075    -1.58994  
C -0.347343  -2.28121   1.38881    1.05896    -1.07384     0.946894 
C -1.4286    -3.08144   0.964428   0.637961    0.965835    0.0205804
C -1.74544   -4.24458   1.63009    0.108583   -0.22007     0.253087 
C -1.00183   -4.6332    2.74163   -0.0193714   0.349111   -0.162461 
N -1.36992   -5.82452   3.45187   -0.116602   -0.604481    0.462751 
O -1.72619   -5.71728   4.61391    0.285585    0.145571   -0.514682 
O -1.2992    -6.88116   2.85174   -0.11029     0.347426    0.0151461
C  0.0704084 -3.86157   3.17797   -0.313945   -0.358557    0.407528 
C  0.390201  -2.70724   2.50745   -0.128811   -0.255617   -0.0966357
C  1.51619    1.52507   0.0301465  0.067462    0.957009   -0.405457 
C  1.82501    2.74382  -0.528247   0.258729   -0.254727   -0.160231 
H  2.84495    4.86996  -4.12932   -0.0998119   0.266786   -0.143824 
H  3.21145    3.1501   -4.1101    -0.0450257   0.120222   -0.126906 
H  4.47133    4.32532  -3.6972     0.0302548   0.018315    0.120131 
H  2.10955    5.90849  -1.79444   -0.0404583  -0.0373727  -0.074563 
H  2.74487    4.98427  -0.414155   0.081439    0.115046   -0.266468 
H  3.85639    5.73705  -1.54567    0.150276    0.171308   -0.110446 
H  3.72146    1.61789  -3.09969    0.0329558  -0.179512    0.0585274
H  3.12234   -0.502795 -2.12463   -0.00804125 -0.26504    -0.0916793
H  2.09077   -1.56373   0.137223  -0.207054   -1.22573     0.199904 
H -0.54856   -0.25321   0.969532  -0.0444219   0.386716   -0.32319  
H -2.02272   -2.77515   0.12093   -0.0153611   0.0676179  -0.12658  
H -2.57944   -4.85981   1.32102    0.05772     0.075859   -0.0706035
H  0.614089  -4.16924   4.05968    0.0377493  -0.00747354 -0.0309424
H  1.22042   -2.10809   2.85644   -0.0587362  -0.0427866  -0.0848396
H  0.896247   1.50981   0.914059   0.0329778   0.0100277  -0.0214421
H  1.42799    3.63197  -0.0779989 -0.107163    0.149912    0.0769652
36
Energy=-232.977609495 Properties=species:S:1:pos:R:3:forces:R:3
C  5.17679  -3.37837  -2.35684   -0.106716   -0.0068443   0.24026    
N  5.28415  -2.18498  -1.55335    0.768123    0.0244888  -0.206185   
C  6.59374  -1.63692  -1.3081     0.17167    -0.11544    -0.0865244  
C  4.19185  -1.61396  -0.974754  -0.542406    0.115204    0.137876   
C  2.99468  -2.3369   -0.79379    0.504088    0.255455   -0.0477013  
C  1.88709  -1.75067  -0.234827  -0.35147     0.465228    0.224611   
C  1.89978  -0.422113  0.203265   0.856219    0.167319   -1.44022    
C  0.77744   0.35858   0.676572  -1.62731     0.0218733   0.695602   
C -0.317523  0.812595  0.0412105 -0.359669   -1.19429    -1.71706    
C -1.58641   1.36792   0.50187    0.719903    0.922654    1.76305    
C -2.89282   1.34528  -0.0295021  1.19781    -0.257012   -0.0873081  
C -3.91602   2.02552   0.592369  -0.0298919   0.293317    0.241684   
C -3.6615    2.7549    1.75113    0.269809   -0.218609   -0.361922   
N -4.72816   3.49326   2.3645    -0.655672    0.559744    0.395738   
O -5.08707   4.5338    1.83797    0.268028   -0.601729    0.0743774  
O -5.21317   3.03861   3.38416    0.276316    0.0757104  -0.299374   
C -2.38164   2.79064   2.29536   -0.407982    0.266565    0.266199   
C -1.36508   2.10439   1.67892   -0.522711    0.135916    0.198236   
C  3.09347   0.286034  0.0363913  0.11479    -0.104542    0.0152098  
C  4.20768  -0.273495 -0.544992  -0.153917   -0.491735    0.107446   
H  4.62048  -3.14863  -3.25874   -0.17091    -0.0436524  -0.363241   
H  4.62282  -4.124    -1.79543    0.0496894  -0.419217   -0.036485   
H  6.14454  -3.80272  -2.64401   -0.166087    0.307196    0.238577   
H  6.66866  -0.58082  -1.58272    0.0259195  -0.120689   -0.0630403  
H  6.86354  -1.74716  -0.254303  -0.00176927  0.127073    0.124741   
H  7.32373  -2.19978  -1.88704    0.0120459   0.106565   -0.0515008  
H  2.95189  -3.37309  -1.08541   -0.140728    0.0336837   0.00623451 
H  1.00233  -2.34863  -0.107303  -0.252465   -0.00376348  0.00581756 
H  0.866168  0.475327  1.74309   -0.301592    0.239585    0.515101   
H -0.403795  0.70672  -1.03358    0.530942   -0.506627   -0.338994   
H -3.09208   0.803568 -0.937864   0.0133549  -0.115761   -0.103238   
H -4.9189    2.02505   0.187614   0.0964632  -0.0764825  -0.0466492  
H -2.2034    3.38666   3.17891    0.01001    -0.046682    0.0330718  
H -0.370787  2.14245   2.10317   -0.176517    0.0647527  -0.075488   
H  3.14452   1.31741   0.351855  -0.0608811   0.067489   -0.000702552
H  5.07947   0.335737 -0.67905    0.143513    0.0732545   0.0417946  
36
Energy=-233.546142659 Properties=species:S:1:pos:R:3:forces:R:3
C  2.74533    5.13866   2.1068   -0.130505   -0.175764   0.113508  
N  1.86467    4.78534   1.02012  -0.043493    0.822899   0.418728  
C  1.10659    5.84547   0.405875 -0.0352897  -0.111561  -0.479831  
C  1.69173    3.49084   0.635008  0.0200129  -0.352882  -0.0476404 
C  2.03376    2.41977   1.48614  -0.00101705  0.232985  -0.332529  
C  1.8834     1.1162    1.08494  -0.249895   -0.09873   -0.0516228 
C  1.36272    0.7884   -0.17147  -0.315713    0.481016   0.292322  
C  1.11252   -0.549454 -0.637551  0.229883   -1.19584    0.227801  
C  0.993094  -1.65843   0.113896  0.87217     0.777141   0.752413  
C  0.871234  -3.06757  -0.213576 -0.550208   -0.688312  -1.62588   
C  1.93542   -3.94459  -0.510103 -0.460299    0.566029   0.228678  
C  1.68866   -5.21176  -0.989454 -0.0517387  -0.118766   0.0273888 
C  0.377436  -5.63257  -1.1971    0.045322    0.0280515 -0.0141049 
N  0.134021  -6.93929  -1.73786  -0.147168   -0.189341  -0.0126919 
O -1.01629   -7.34492  -1.76994   0.344807    0.201922   0.00756542
O  1.09569   -7.57479  -2.12898  -0.146549    0.0599765  0.0453927 
C -0.688862  -4.78633  -0.91008  -0.099342   -0.325373  -0.0409418 
C -0.44092   -3.52685  -0.423706  0.167909    0.0539116  0.14489   
C  1.01022    1.85318  -1.00587   0.186664    0.0944213 -0.0676861 
C  1.17656    3.16733  -0.634537  0.076297   -0.200154   0.383536  
H  3.77062    5.11162   1.75507   0.427094    0.0554928 -0.00192981
H  2.63598    4.40079   2.89522   0.096011    0.195768   0.335277  
H  2.54741    6.13113   2.52504  -0.165003   -0.253123  -0.258545  
H  1.30919    6.82987   0.837481  0.133031   -0.382787   0.0111625 
H  1.32704    5.87771  -0.664547  0.035589    0.291992  -0.0426356 
H  0.0441115  5.6323    0.508625 -0.27433     0.0726766  0.0261019 
H  2.40596    2.62699   2.47564   0.0640385  -0.19539   -0.0306258 
H  2.14725    0.335559  1.77604   0.0739741  -0.171568   0.0569584 
H  1.06659   -0.620865 -1.71075  -0.144041   -0.234429  -0.251687  
H  1.05072   -1.59059   1.19366   0.0188981   0.505403   0.245214  
H  2.95195   -3.61797  -0.374967  0.079576    0.107748   0.0249023 
H  2.49679   -5.88849  -1.23144  -0.0303744   0.0558688  0.0325217 
H -1.69584   -5.12559  -1.1065    0.0214368  -0.0203081  0.0408539 
H -1.27429   -2.87132  -0.20965   0.102887    0.0322281 -0.0360742 
H  0.613322   1.64561  -1.98833  -0.039199   -0.0555592 -0.0472515 
H  0.922662   3.93684  -1.33635  -0.111433    0.134359  -0.073536  
36
Energy=-233.725946552 Properties=species:S:1:pos:R:3:forces:R:3
C  0.801815  3.85644  -4.28857   0.180389   -0.0181276   0.312136  
N -0.107264  3.49009  -3.22989  -0.356546    0.575133   -0.304661  
C -1.2903    4.29026  -3.03908  -0.271605   -0.106743   -0.404301  
C  0.172243  2.47223  -2.36978   0.193106   -0.350668    0.215258  
C  1.48755   1.99154  -2.20392  -0.393915    0.117021   -0.19505   
C  1.76205   0.947863 -1.35642  -0.0408107  -0.0398242   0.371248  
C  0.759562  0.330168 -0.601035 -0.0147947   0.672316   -0.172597  
C  0.96274  -0.705496  0.379164  0.674014   -0.500454    0.321995  
C  2.05055  -0.904344  1.1446   -0.784811    1.02779    -0.231508  
C  2.2335   -1.93716   2.13963   0.133174   -1.16471     0.328447  
C  1.45041  -2.17974   3.28746   0.244059    0.218347   -0.711225  
C  1.73115  -3.24188   4.11777   0.148642   -0.014768    0.131456  
C  2.80546  -4.08104   3.83285  -0.031881    0.0409062   0.0460765 
N  3.11491  -5.15876   4.72836   0.0319073  -0.268783   -0.00818946
O  3.79565  -6.07998   4.30798  -0.135955    0.361287    0.0642797 
O  2.67173  -5.0954    5.86028   0.0270486  -0.00298547 -0.151144  
C  3.59105  -3.8633    2.70549   0.145286   -0.220025    0.189418  
C  3.30386  -2.80935   1.8742   -0.00917173  0.158833    0.161481  
C -0.54036   0.820272 -0.756686 -0.0972907  -0.107031   -0.267858  
C -0.842498  1.84805  -1.61978   0.446661    0.0340487   0.00306319
H  1.11377   2.95888  -4.81082   0.0958521  -0.194777   -0.209547  
H  1.67979   4.31508  -3.84493   0.407654    0.321065   -0.138243  
H  0.373268  4.55175  -5.01793  -0.139434   -0.217218    0.361291  
H -1.34898   4.76128  -2.05364   0.169568   -0.0829832   0.00501784
H -1.34432   5.06821  -3.80544   0.105483   -0.0916059   0.183197  
H -2.15991   3.64893  -3.1707   -0.368097    0.0866511   0.0216902 
H  2.29517   2.46115  -2.74037   0.0376017  -0.0674617  -0.0451912 
H  2.78352   0.6267   -1.25601   0.152145   -0.151851    0.0368779 
H  0.14572  -1.40559   0.415444 -0.200214   -0.188711    0.364934  
H  2.87896  -0.207457  1.10109   0.045418    0.0125158  -0.25422   
H  0.633443 -1.52144   3.52721  -0.102425    0.080623   -0.0762931 
H  1.14505  -3.43059   5.00686   0.0122377   0.023255   -0.0622732 
H  4.43613  -4.5111    2.52148  -0.0636917  -0.0449276  -0.0298806 
H  3.92319  -2.6413    1.00343  -0.0771264   0.0338117   0.0344251 
H -1.34643   0.366274 -0.199906 -0.0153198  -0.0477653   0.0680894 
H -1.86573   2.15097  -1.72164  -0.147157    0.117813    0.0417998 
36
Energy=-233.576393473 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72565   1.26071    -0.805904   -0.194445  -0.0812475  -0.159954   
N  6.0992    0.179813   -0.0844044   0.987234  -0.0966026  -0.135913   
C  6.96139  -0.760399    0.585376   -0.280341  -0.114523    0.435853   
C  4.74934   0.00182963 -0.096634   -0.40267    0.0641049  -0.0657696  
C  3.94044   0.588928   -1.09142     0.302827  -0.159145    0.323055   
C  2.57753   0.42983    -1.08565    -0.295524  -0.054311    0.194002   
C  1.9306   -0.339172   -0.112385    0.794233   0.690086    0.303361   
C  0.503329 -0.476362    0.0403339  -1.05156    0.0206119  -0.404734   
C -0.448     0.474283    0.037856    0.929981   0.246297    0.33417    
C -1.87926   0.328969    0.161184   -0.792154  -0.811135   -0.169151   
C -2.49484  -0.626417    0.996577    0.249199   0.336593   -0.435178   
C -3.86187  -0.792243    0.985716   -0.233743  -0.0816349  -0.138268   
C -4.64834  -0.0201123   0.134363    0.221031  -0.0183728   0.0438887  
N -6.06739  -0.230615    0.100631   -0.609729   0.0544571   0.0648457  
O -6.79634   0.73217     0.275171    0.42881   -0.24738    -0.201618   
O -6.46493  -1.36456    -0.093767    0.22043    0.193663    0.150855   
C -4.06439   0.930049   -0.69732    -0.386814  -0.0136724   0.117486   
C -2.70239   1.10007    -0.678278    0.361887   0.0369829   0.237336   
C  2.73788  -0.932324    0.862651    0.051493  -0.138186   -0.0792476  
C  4.10306  -0.765009    0.891337   -0.0123815  0.138584   -0.446264   
H  6.40665   2.20393    -0.37666    -0.0162641  0.386316    0.0645626  
H  6.39188   1.22585    -1.83809     0.210988   0.150101   -0.368525   
H  7.81993   1.22376    -0.789456   -0.35044   -0.233007    0.150299   
H  8.00493  -0.702028    0.262909   -0.337081   0.176973   -0.079399   
H  6.9158   -0.590229    1.66445     0.252135  -0.0285043   0.185149   
H  6.59688  -1.76987     0.403821    0.0571278 -0.205714   -0.061592   
H  4.40089   1.16074    -1.87983    -0.107537   0.0464815  -0.00981577 
H  2.00663   0.887778   -1.87368    -0.207208   0.0756052  -0.0767157  
H  0.223808 -1.51523     0.0802444  -0.435616  -0.28195     0.251204   
H -0.168807  1.52074     0.00955854  0.345839   0.0249844  -0.306035   
H -1.89147  -1.24344     1.63961     0.102372   0.0143116   0.0611634  
H -4.34367  -1.52971     1.61309     0.0632707  0.0327667  -0.000393142
H -4.6929    1.4967     -1.3693      0.0355476  0.0463726   0.0469196  
H -2.25411   1.83537    -1.33282     0.0325258 -0.0741737   0.0295385  
H  2.279    -1.52657     1.63864    -0.0787505 -0.00510446  0.0377593  
H  4.66037  -1.21503     1.68886     0.145324  -0.0906292   0.107125   
36
Energy=-233.02054585 Properties=species:S:1:pos:R:3:forces:R:3
C -0.243862   -5.56618   0.152988   0.269498   -0.0224423   0.192764  
N  0.892985   -4.8389   -0.357218  -0.329971   -0.791824   -0.0209608 
C  1.89016    -5.57065  -1.09621    0.0841108   0.34835    -0.372713  
C  1.05328    -3.51254  -0.0945031 -0.00453301  0.570966    0.088727  
C  0.383312   -2.89063   0.979262   0.33319    -0.237288   -0.43915   
C  0.525977   -1.54823   1.22517    0.373173    0.782928    0.0309257 
C  1.35818    -0.741102  0.44215   -0.247554   -0.879476   -1.96395   
C  1.53327     0.702792  0.432078  -0.403234    1.47017     1.1821    
C  1.03319     1.70416  -0.313533  -1.34801    -1.69216     0.25575   
C  1.0406      3.13867  -0.0774986  1.52594     0.911802    0.372983  
C  0.0227009   4.01965   0.343608   0.38645    -0.932434   -0.349638  
C  0.280828    5.3617    0.512928   0.100437    0.165956   -0.204677  
C  1.55486     5.86174   0.255395  -0.061187   -0.0961268  -0.0196288 
N  1.80144     7.26858   0.39386    0.191964    0.34534     0.170098  
O  2.90764     7.62571   0.764736  -0.31315    -0.263782   -0.238598  
O  0.885663    8.02896   0.139279   0.0853885  -0.209096    0.0922904 
C  2.57568     5.01218  -0.158937   0.127553    0.45648     0.0313991 
C  2.31853     3.67322  -0.318294  -0.0981733   0.237303    0.130489  
C  2.03268    -1.3649   -0.611484  -0.150513   -0.360985   -0.108923  
C  1.88444    -2.70346  -0.892231  -0.115758   -0.218372    0.456261  
H -0.367      -5.31218   1.19989   -0.242181   -0.236956    0.24898   
H -0.0404748  -6.62996   0.0820935 -0.0682125  -0.0885759  -0.00612347
H -1.18241    -5.35274  -0.369171   0.123214    0.133195   -0.11843   
H  1.73445    -6.65321  -1.08267   -0.164423    0.328068    0.117163  
H  1.89708    -5.22844  -2.13462    0.0349649  -0.234904   -0.211397  
H  2.8728     -5.35507  -0.680522   0.216389   -0.0531567   0.0814528 
H -0.240613   -3.48192   1.62862   -0.0555098   0.196895    0.0311211 
H  0.00320062 -1.12438   2.06402   -0.142256    0.200613    0.105173  
H  2.14158     0.925935  1.29181    0.146502    0.866038    0.454867  
H  0.430452    1.48185  -1.18595   -0.233035   -0.455194   -0.0359582 
H -0.970302    3.64465   0.521356  -0.0791671  -0.117084    0.0666139 
H -0.494603    6.04843   0.823897   0.0235533  -0.0827742   0.00154316
H  3.54802     5.42866  -0.379805   0.00690745  0.00482048  0.067676  
H  3.1148      3.01946  -0.64785   -0.0972796   0.0210262   0.0334968 
H  2.67806    -0.777384 -1.24723   -0.0111454   0.070082   -0.0214935 
H  2.39987    -3.11226  -1.73862    0.13606    -0.137408   -0.100236  
36
Energy=-233.822283527 Properties=species:S:1:pos:R:3:forces:R:3
C  5.01896   -2.76896  -3.16722   -0.308931   -0.232395   -0.193113   
N  4.02766   -3.28353  -2.25386    0.135955    0.00474034  0.25189    
C  3.90967   -4.70907  -2.08198    0.41012    -0.163255   -0.180182   
C  3.17041   -2.45161  -1.60042   -0.124509    0.321723    0.18658    
C  2.92505   -1.14143  -2.06064   -0.0822599  -0.209922    0.316872   
C  2.08122   -0.296314 -1.38492    0.0222442   0.00419354  0.000758532
C  1.40766   -0.699901 -0.22709    0.313836    0.028689   -0.0249253  
C  0.545711   0.150367  0.548388  -0.209603    0.143186   -0.098609   
C  0.522033   1.49501   0.56019    0.394732    0.121091    0.0406019  
C -0.339891   2.35094   1.33654   -0.530488   -0.0934949   0.175688   
C -1.06553    1.90374   2.4604     0.0762539   0.230006   -0.32622    
C -1.92667    2.74995   3.12278   -0.167734   -0.039289   -0.051982   
C -2.09599    4.05791   2.67547   -0.0328159  -0.0158151   0.0275922  
N -3.02771    4.91794   3.34736   -0.039488    0.255036    0.168862   
O -2.70931    6.08172   3.52903   -0.0193664  -0.31838    -0.255396   
O -4.08488    4.43289   3.70622    0.193072   -0.060776    0.016664   
C -1.3898     4.52259   1.57054   -0.0988356   0.194825    0.161708   
C -0.525048   3.68013   0.91725    0.197817   -0.154649    0.0220494  
C  1.64161   -2.00472   0.216696   0.0120462  -0.2143     -0.0443247  
C  2.50318   -2.86022  -0.430099  -0.187715    0.463489   -0.22684    
H  4.68652   -1.79983  -3.52211    0.310588   -0.0647249  -0.174228   
H  5.08789   -3.43839  -4.01876    0.108652   -0.0901896  -0.206947   
H  6.01584   -2.65525  -2.72859   -0.109088   -0.114248    0.212247   
H  3.6881    -4.99572  -1.04993    0.169992    0.0490801  -0.285516   
H  3.13011   -5.1112   -2.73467   -0.163285   -0.0279436   0.0162404  
H  4.84816   -5.17398  -2.37855    0.0817336  -0.0593529   0.0973909  
H  3.3963    -0.801226 -2.9677    -0.173056    0.209011    0.064665   
H  1.91799    0.688921 -1.78403   -0.0747469   0.164539   -0.0131423  
H -0.164279  -0.40409   1.13785   -0.161089    0.0161708   0.288806   
H  1.24304    2.05518  -0.0230609 -0.00365838 -0.16766    -0.205452   
H -0.958042   0.887287  2.79736    0.078079   -0.0380812   0.05026    
H -2.49707    2.41466   3.97824    0.0511375  -0.00290835 -0.0328578  
H -1.55975    5.53249   1.22571    0.0584845  -0.00359754  0.0368991  
H  0.0152962  4.04555   0.0543832 -0.0260657  -0.065416    0.021676   
H  1.14967   -2.35453   1.11195   -0.0359387   0.0225264   0.0641316  
H  2.66833   -3.83508  -0.0159385 -0.0660692  -0.0919083   0.0981531  
36
Energy=-233.121894154 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0770069  4.15491   -4.01954  -0.328179   -0.0237823   0.177002 
N -0.589071   2.88677   -3.55989  -0.190555    0.00276863 -0.234407 
C -1.83603    2.40979   -4.10122  -0.0115582  -0.0351136   0.0414181
C  0.059822   2.17357   -2.59852   0.406677   -0.243156    0.335986 
C  0.993256   2.78427   -1.73576  -0.224773   -0.381601   -0.396768 
C  1.6654     2.05746   -0.785582  0.297752   -0.658451    0.544148 
C  1.43979    0.687877  -0.610999 -1.9927     -0.57277    -0.166292 
C  1.91582   -0.295006   0.358419  1.5139      0.557751    1.3557   
C  1.34036   -1.02155    1.33296  -1.42633    -0.239805   -1.50037  
C  1.89732   -1.99508    2.26188   1.56766     0.365114    0.40189  
C  1.61305   -3.35779    2.48952  -0.195644    0.901457   -0.360229 
C  2.29122   -4.06472    3.45735   0.0127812   0.0486729   0.0893801
C  3.25995   -3.42968    4.23052  -0.063333   -0.0065305   0.0221248
N  3.92883   -4.16536    5.26519   0.222156   -0.0125931   0.112484 
O  4.6477    -3.5518     6.0369   -0.246754   -0.135476   -0.275749 
O  3.74509   -5.36784    5.30923   0.00909964  0.14453     0.0404921
C  3.55934   -2.08696    4.02324   0.119604   -0.0618468   0.375089 
C  2.88854   -1.38651    3.05178   0.206204   -0.279862    0.15159  
C  0.502077   0.0897792 -1.45787  -0.397753    0.314097   -0.40458  
C -0.164171   0.79347   -2.43433   0.2725      0.352777    0.0730842
H  0.279446   4.70949   -3.1587    0.0343754   0.351615   -0.0886258
H -0.887373   4.71563   -4.47442  -0.0622778   0.084662   -0.10826  
H  0.741229   4.07163   -4.74248  -0.0497249  -0.222088    0.0197317
H -1.73245    2.01299   -5.11522   0.041516   -0.0168493  -0.0507063
H -2.25049    1.62903   -3.45774   0.0653351   0.182361   -0.129888 
H -2.55521    3.22669   -4.11886  -0.101676    0.148757   -0.0969556
H  1.17202    3.84384   -1.81272   0.171291   -0.0915181   0.142828 
H  2.358      2.5726    -0.144062  0.158073    0.0401797   0.192928 
H  2.9872    -0.291415   0.253108  0.69489    -0.590857    0.448656 
H  0.263083  -1.01746    1.44822  -0.338654    0.30525    -0.356849 
H  0.84894   -3.84903    1.91237  -0.0757259  -0.0244961  -0.131101 
H  2.07344   -5.10661    3.64877   0.00666459  0.0648767  -0.0615014
H  4.29457   -1.60949    4.65501   0.0380643  -0.0457013  -0.0322   
H  3.12094   -0.340917   2.90085  -0.0472483  -0.104255   -0.0284823
H  0.304032  -0.967504  -1.3641   -0.00206479 -0.0187321   0.0473531
H -0.842218   0.26713   -3.07649  -0.0835965  -0.0993866  -0.148918 
36
Energy=-233.069076196 Properties=species:S:1:pos:R:3:forces:R:3
C  2.17886   4.76838    0.213447    0.0407018  0.0618567 -0.0980303
N  1.61693   3.8858     1.20647     1.58977    1.29686    0.0070794
C  2.0052    4.049      2.57649    -2.0465     1.1275     0.642477 
C  0.733336  2.89687    0.826562   -1.01533   -0.936308  -0.0280664
C  1.17335   1.70587    0.238539    0.785885  -0.333446   0.0795357
C  0.322119  0.699884  -0.175687   -0.0627639 -0.354225   0.0282366
C -1.05283   0.816479   0.0612428  -0.250345   0.278844   0.015815 
C -2.04046  -0.185647  -0.256279   -0.0610538 -0.761821   0.243435 
C -1.75456  -1.45141   -0.673031   -0.303801   0.913318  -0.0971106
C -2.69477  -2.51318   -0.869627    0.604443  -0.98145   -0.482237 
C -4.02506  -2.44967   -0.457339    0.0964957  0.58821   -0.140635 
C -4.91827  -3.46468   -0.638422    1.17422   -0.750568  -0.74108  
C -4.44589  -4.63712   -1.24994     0.994005   0.0472567  0.219617 
N -5.3722   -5.68956   -1.446      -0.973734   0.248729   0.726275 
O -6.49852  -5.49054   -0.974961    0.651187  -0.544262  -0.566614 
O -5.03382  -6.70174   -2.02007     0.0723112 -0.0331039 -0.0967057
C -3.06841  -4.79729   -1.569      -0.94156   -0.26274   -0.0747993
C -2.21634  -3.72987   -1.44258     0.0998634  0.127337   0.313436 
C -1.5059    1.99407    0.688832    0.0235571 -0.125953  -0.54037  
C -0.660624  3.0064     1.04042     0.944625   0.452155  -0.215783 
H  1.37562   5.38597   -0.197676    0.0320714  0.25208   -0.160076 
H  2.55934   4.13744   -0.568284    0.415815  -0.0642517 -0.801938 
H  2.99767   5.44458    0.55516    -0.721306  -0.765106   0.140894 
H  2.64745   4.91968    2.8243     -0.22785   -0.729211  -0.705878 
H  1.03015   4.25415    3.08166     0.515946  -0.0837646  0.582674 
H  2.38407   3.13698    2.96897     0.656793  -0.701311   0.458655 
H  2.2494    1.49128    0.191721   -0.409189   0.41996   -0.242353 
H  0.731917 -0.208093  -0.651802   -0.261208   0.66632    0.369837 
H -3.07709   0.0937753  0.00574644  0.684682  -0.216774  -0.251649 
H -0.751856 -1.72071   -0.965473    0.153967   0.157118   0.142103 
H -4.34777  -1.51462   -0.0550276  -0.281495   0.23701    0.364219 
H -5.92884  -3.42257   -0.34326    -0.801741   0.181686   0.207904 
H -2.7064   -5.77636   -1.89902    -0.307884   0.468419  -0.0495515
H -1.16617  -3.87569   -1.75298    -0.694831   0.368779   0.343556 
H -2.55601   2.18985    0.804926   -0.295986  -0.293633   0.084762 
H -1.08307   3.93946    1.37687     0.120236   0.0444898  0.322365 
36
Energy=-231.544276433 Properties=species:S:1:pos:R:3:forces:R:3
C -7.02933   0.187386   0.165109   -0.165504    0.58551   -0.378121  
N -5.97783   0.938978  -0.475758    0.711551   -0.150105  -0.046814  
C -6.20463   2.22189   -1.08826    -1.66215    -1.24347   -1.50134   
C -4.6858    0.456286  -0.449308    1.50496    -0.322167   0.19343   
C -4.27344  -0.583428  -1.29003    -0.371642   -0.264727  -0.44766   
C -2.99662  -1.11055   -1.28121     1.35793    -0.363273  -0.151365  
C -2.02076  -0.544575  -0.451997    1.71917     3.68394    0.979974  
C -0.507165 -0.492627  -0.296885   -0.262948   -3.5993    -0.80347   
C  0.51236   0.287073   0.161603   -1.47597     1.03885    0.201569  
C  1.88126  -0.0110206  0.512306   -0.311858   -2.8778    -1.42093   
C  2.91295   0.873059   0.824903   -1.17114     0.395807   0.184106  
C  4.20809   0.48457    1.00528    -0.460002   -1.65303   -0.210346  
C  4.50148  -0.878142   0.835962   -0.804637   -0.181917  -0.510103  
N  5.84298  -1.28295    1.03765     0.868484    0.858699  -0.514246  
O  6.68725  -0.390074   0.896019   -0.388073   -0.87518    0.309169  
O  6.0984   -2.43817    1.3        -0.103786   -0.0543075  0.00383361
C  3.50865  -1.79502    0.390417    0.879756    0.096879   0.545673  
C  2.20366  -1.38409    0.292663    0.520056   -0.089464  -0.0341213 
C -2.41232   0.529683   0.371713   -1.30944     0.0337941  0.282572  
C -3.69225   1.00308    0.396112   -1.06772    -0.279959   0.0804202 
H -7.50297   0.840371   0.903279   -0.23282    -0.07182    0.086321  
H -6.5541   -0.625311   0.682442    0.0741903  -0.401558   0.212525  
H -7.82714  -0.228617  -0.494365    0.525674    0.373609   0.0164995 
H -5.46631   2.60841   -1.82136    -0.0398587  -0.611731   0.945021  
H -7.09396   1.92991   -1.69807     0.0440889   1.03149   -0.154015  
H -6.52007   2.964     -0.396068    0.00718434  0.867869   0.668924  
H -4.94895  -0.941519  -2.07843     0.0775848  -0.0171924  0.662644  
H -2.73997  -1.94538   -1.95666    -0.108712    0.595495   0.336021  
H -0.334806 -1.56155   -0.518343    1.24117     0.264321   0.060428  
H  0.360497  1.33917    0.344651   -0.690098    0.40511   -0.0704157 
H  2.62543   1.8859     1.00324     0.0135862   0.6185    -0.0674984 
H  4.99307   1.14156    1.25491     0.517196    0.618011   0.276524  
H  3.80466  -2.81356    0.119317   -0.046771    0.419529   0.344594  
H  1.45195  -2.1381    -0.00207842  0.519825    0.802277   0.224143  
H -1.74028   0.938841   1.1035      0.254952    0.0616156 -0.117359  
H -3.96347   1.72167    1.15263    -0.164223    0.3057    -0.186582  
36
Energy=-232.352670103 Properties=species:S:1:pos:R:3:forces:R:3
C -6.76383   -0.433514   1.39235  -0.215793    0.472036   0.42358   
N -5.57279   -0.376858   2.20535   1.30818     0.184265  -0.598982  
C -5.56547   -0.373155   3.64425  -2.47579     1.42882   -0.510166  
C -4.34912   -0.386965   1.56851   1.70168    -0.26971   -0.621723  
C -3.83013    0.760001   0.957797 -0.168267    0.778469   0.250386  
C -2.62023    0.788342   0.291824  0.426078    0.0836462 -0.0725397 
C -1.81308   -0.355539   0.275599 -0.450466   -0.613936  -0.190296  
C -0.519788  -0.471594  -0.354233  1.24311     0.987029  -0.277088  
C  0.0970814  0.544741  -1.02065  -1.07211    -0.2545     1.44724   
C  1.48219    0.644844  -1.40102   0.871539   -1.76319   -1.86418   
C  2.46006    1.53665   -0.962677 -1.37836    -0.218836   0.560147  
C  3.7399     1.5417    -1.43472  -0.0175041  -1.54877   -1.25903   
C  4.06166    0.609254  -2.43409  -1.48633    -0.10776    0.370549  
N  5.40215    0.619368  -2.89049   0.901822    0.43632   -1.94608   
O  5.61129    1.37617   -3.8463    0.00358268 -0.712357   1.03017   
O  6.23464   -0.104711  -2.38924  -0.390631    0.266164   0.0624927 
C  3.06553   -0.231922  -3.00421   1.45655     0.389711   0.0909906 
C  1.80972   -0.262241  -2.45336   0.00702124  0.326826   0.132168  
C -2.30599   -1.50711    0.921162  0.0240534   0.220648  -0.484826  
C -3.5294    -1.53895    1.52546  -0.918656    0.493106  -0.0216643 
H -7.35808    0.457536   1.61262  -0.334351    0.117566  -0.218751  
H -7.30158   -1.29705    1.73743  -0.723707   -0.585755  -0.118516  
H -6.6445    -0.507446   0.28566   0.557099    0.0874267  1.07082   
H -4.92241    0.372436   4.15664   0.0556504  -0.543585  -0.764258  
H -6.61065   -0.0100012  3.79829   0.427037   -0.234603   0.786584  
H -5.49486   -1.3406     4.07834   0.404132   -0.88611    0.455884  
H -4.34057    1.72289    1.09355  -0.119412   -0.577599  -0.27271   
H -2.27598    1.72179   -0.186924 -0.247225   -0.640662   0.37204   
H  0.0363554 -1.39403   -0.106915 -0.222664    0.663953  -0.238922  
H -0.449646   1.43236   -1.29759  -0.327512    0.169264   0.296658  
H  2.18061    2.18208   -0.159154 -0.0761779   0.494909   0.285013  
H  4.49043    2.20173   -1.10122   0.496502    0.558629   0.465733  
H  3.31384   -0.833934  -3.88425   0.0150951   0.132033   0.520476  
H  1.07925   -0.968586  -2.8869    0.341268    0.668259   0.50817   
H -1.78358   -2.44382    0.856095  0.434248   -0.0433384 -0.00921746
H -3.91249   -2.4867     1.86789  -0.0496825   0.0416307  0.339867  
36
Energy=-231.607657144 Properties=species:S:1:pos:R:3:forces:R:3
C -1.4303     3.72007   -4.38095  -0.311649  -0.100522  -0.335809 
N -2.21248    2.54926   -4.06649   1.04111    0.109572  -0.432272 
C -3.04274    1.93978   -5.071    -1.85801    0.302774   1.42449  
C -2.09034    1.97278   -2.81918   0.0353677 -0.959055   1.09057  
C -2.70317    2.52845   -1.69068  -0.512894   0.40907   -0.107887 
C -2.58927    1.99616   -0.421081 -0.115517  -0.814215   1.36042  
C -1.8934     0.79564   -0.234665  2.11506   -3.35399   -1.33342  
C -1.56908   -0.299469   0.779196 -1.51824    3.12281    2.50135  
C -0.585656  -1.19915    1.06385  -1.02695    0.652504  -1.36511  
C -0.325032  -1.85607    2.31015   0.797036  -0.115379   0.472057 
C -1.28569   -1.96313    3.31482  -0.376339   0.0326704 -0.464979 
C -1.04521   -2.53951    4.52758   1.45471   -0.252567  -0.595008 
C  0.252469  -3.0197     4.7667   -0.398262   1.03913   -0.255192 
N  0.464393  -3.59884    6.04201   1.82891   -0.878951  -0.34719  
O  1.53526   -4.21267    6.12277  -0.634057   0.237518   0.525651 
O -0.35049   -3.51339    6.9349   -0.038185   0.125549  -0.252789 
C  1.29811   -2.81623    3.82323  -0.406931  -0.501689   0.93637  
C  1.00256   -2.30171    2.58657  -0.234674   0.239002  -0.27544  
C -1.30425    0.203759  -1.36975   0.188002   1.04155   -1.19117  
C -1.37473    0.770818  -2.60927  -0.0241317  0.836765  -0.708846 
H -1.07793    3.61381   -5.4106    0.0564431  0.199021   0.0138169
H -0.579624   3.70494   -3.72515   0.490075   0.26018    0.272058 
H -1.935      4.71041   -4.28626  -0.0790622 -0.614261   0.032329 
H -3.11724    0.835927  -5.16001   0.786418   0.607148   0.236544 
H -4.03403    2.26666   -4.67286  -0.396933  -0.525358  -0.951659 
H -2.90121    2.41678   -6.01005   0.290298   0.0949491 -0.741427 
H -3.40164    3.36715   -1.81253   0.650528  -0.140696  -0.0185469
H -3.08163    2.49474    0.432166  0.276899  -0.330023  -0.514351 
H -2.24586    0.0570343  1.57683   0.444412  -1.03694    0.746017 
H  0.0546443 -1.57915    0.283409  0.363642   0.367899  -0.215626 
H -2.27057   -1.63915    3.05912  -0.454233   0.237385   0.0523643
H -1.76694   -2.638      5.28887  -0.689139  -0.105982   0.524615 
H  2.32721   -3.06208    4.1044   -0.546725  -0.0969033 -0.117275 
H  1.83036   -2.21054    1.86068  -0.779021   0.100289   0.350985 
H -0.671576  -0.65982   -1.27752  -0.17905   -0.109705   0.0112155
H -0.779382   0.35161   -3.4043   -0.2389    -0.0795533 -0.326846 
36
Energy=-231.40731398 Properties=species:S:1:pos:R:3:forces:R:3
C  4.28092    0.865264 -1.77945   -0.104434   0.464438  -0.0788918 
N  2.96979    1.13186  -2.32016    0.0185917  0.163578   0.543113  
C  2.75574    1.53244  -3.68105    1.96502   -1.75686   -0.705787  
C  1.87708    0.997146 -1.48897   -1.50796   -0.170819   0.852861  
C  1.53406    1.98706  -0.561467   0.271035   0.523248  -0.0181415 
C  0.462002   1.88319   0.303463  -1.27489   -0.0207528  0.725312  
C -0.389464   0.774989  0.219118  -2.19997   -2.14396   -2.83096   
C -1.78664    0.339473  0.639244   0.808073   1.7251     3.0931    
C -2.81618   -0.486139  0.298695   1.53799   -0.209618  -1.22522   
C -3.92588   -0.993121  1.07073    0.0678546  2.43892    1.97932   
C -4.82722   -2.01137   0.763398   1.25039    0.0600894 -0.657865  
C -5.90853   -2.31785   1.53649    0.348506   1.29441    1.22485   
C -6.12243   -1.53688   2.68369    0.204531   0.762588  -1.2434    
N -7.26606   -1.86294   3.45322    0.202722   0.0874507  1.96924   
O -7.02469   -1.96987   4.66168   -0.521087   0.13354   -0.808122  
O -8.35538   -2.03237   2.94996    0.401188  -0.0448128 -0.183647  
C -5.30577   -0.406664  2.96753   -0.791083  -0.859238   0.500728  
C -4.18512   -0.174982  2.21132   -0.426753  -0.164822   0.154864  
C -0.0783958 -0.211347 -0.738076   1.27397   -0.0359884 -0.26886   
C  1.01751   -0.124739 -1.54704    1.23553    0.20138    0.00738025
H  4.54598    1.68037  -1.10051    0.296775  -0.0399104  0.237981  
H  4.94018    0.898117 -2.62695    0.580088  -0.0823142 -0.238666  
H  4.43898   -0.099937 -1.24292   -0.622808   0.480983  -0.439993  
H  3.39423    2.36318  -4.04734   -0.462046  -0.0582184  0.555015  
H  3.1103     0.628346 -4.23324   -0.279596   0.492334  -0.698797  
H  1.72915    1.67098  -3.91826   -0.647714   0.324902   0.125198  
H  2.06333    2.94921  -0.576899   0.0758381 -0.625836   0.160122  
H  0.256461   2.69184   1.02657    0.0400963 -0.452081  -0.5124    
H -1.7499     0.798977  1.64366   -1.17088   -0.471653   0.193546  
H -2.87768   -0.908571 -0.69188    0.535594  -0.0241408 -0.512974  
H -4.58408   -2.61356  -0.0842837 -0.0779393 -0.291489  -0.536171  
H -6.58834   -3.09354   1.3213    -0.429916  -0.697333  -0.289424  
H -5.59247    0.26978   3.77918    0.148955  -0.467109  -0.223394  
H -3.54482    0.679006  2.49626   -0.494256  -0.71888   -0.460846  
H -0.63038   -1.13215  -0.782643  -0.287665   0.0574441 -0.01662   
H  1.28424   -0.978051 -2.1495     0.0362512  0.125419  -0.37245   
36
Energy=-231.500538773 Properties=species:S:1:pos:R:3:forces:R:3
C -6.11578   0.0557265   3.11975   -0.066277  -0.523005    -0.0704249 
N -5.76492   0.292418    1.74007   -0.489112   0.36611      1.4821    
C -6.73143   0.864577    0.849294   1.4753     1.75609     -0.41469   
C -4.48964  -0.0302201   1.32462    1.33152    0.000955137 -0.891096  
C -4.12188  -1.3503      1.04177   -0.49752   -0.407222     0.00798123
C -2.8516   -1.7196      0.644038   1.25402   -0.305244    -0.614346  
C -1.8802   -0.734194    0.430513   0.448615   3.48857     -2.13526   
C -0.548587 -0.550136   -0.282377   0.748152  -3.25012      1.25705   
C  0.225011  0.374236   -0.918503  -1.6936     0.755111     0.870277  
C  1.63824   0.381294   -1.21218    0.164353  -3.03959     -0.231543  
C  2.47894   1.45194    -1.51324   -1.25838    0.255845     0.541596  
C  3.78604   1.3039     -1.8744    -0.0413032 -1.7745       0.411078  
C  4.28414  -0.00560668 -1.96831   -0.884676   0.461369     0.145097  
N  5.64744  -0.115204   -2.33677    0.318243  -1.90501     -0.893957  
O  5.87375  -1.04327    -3.12261    0.249609   0.698444     0.516909  
O  6.49406   0.616776   -1.87197   -0.420767   0.155914    -0.0974902 
C  3.431    -1.13165    -1.79778    1.10867    0.358133    -0.230528  
C  2.14382  -0.94513    -1.36212    0.436581   0.0628839   -0.220702  
C -2.24866   0.60409     0.673571  -0.929854   0.102849     0.877075  
C -3.49022   0.950204    1.12264   -0.81825   -0.260895     0.829871  
H -6.38225  -0.999148    3.22862   -0.0621497 -0.204718     0.435765  
H -6.99521   0.649562    3.2868    -0.415114   0.204265     0.424956  
H -5.36257   0.307107    3.90329   -0.16849   -0.0200548   -0.89564   
H -7.52684   1.50888     1.27843    0.541985  -0.75517      0.186804  
H -6.10646   1.55022     0.226951  -0.637143  -0.150782    -0.162419  
H -7.11798   0.11136     0.206944  -0.78625   -0.619222    -0.568318  
H -4.89113  -2.13392     1.02397    0.337197   0.380877     0.407951  
H -2.61996  -2.78253     0.45544   -0.159164   0.6756      -0.00271039
H -0.115126 -1.51597     0.0348319  1.09933    0.346014    -0.612171  
H -0.20033   1.30349    -1.26354   -0.624627   0.302529     0.2176    
H  2.06869   2.42681    -1.36615   -0.169285   0.579927    -0.166578  
H  4.43405   2.106      -2.09089    0.42542    0.758418    -0.0481256 
H  3.81223  -2.13128    -2.03004    0.0111562  0.479886     0.263612  
H  1.52875  -1.84598    -1.1871     0.325223   0.894907    -0.168686  
H -1.52218   1.39451     0.62852    0.158909  -0.00758079  -0.257716  
H -3.66271   1.96819     1.4328    -0.312326   0.13842     -0.193318  
36
Energy=-231.127081512 Properties=species:S:1:pos:R:3:forces:R:3
C -5.76216   -3.03049    1.76146  -0.258234    0.180542  -0.0404387
N -5.47633   -2.2761     0.565599 -0.0337087   0.877495  -0.268755 
C -6.51324   -1.87131   -0.347355 -0.395711   -2.38634   -0.436574 
C -4.19145   -1.83784    0.320543  1.40566     0.752393  -0.0999622
C -3.20538   -2.69691   -0.176982 -0.24943    -0.52334   -0.24011  
C -1.90251   -2.30512   -0.416197  1.4027      0.630687  -0.591223 
C -1.53866   -0.965639  -0.232767 -1.23016     4.11158    0.277953 
C -0.432612   0.0542248 -0.501166  2.33478    -3.24179    0.0592581
C -0.0282694  1.30368   -0.136562 -1.98261    -2.57203    0.329816 
C  1.31663    1.80834   -0.162089  1.10443     1.16852   -2.10697  
C  2.30872    1.66996    0.807602 -1.20595    -0.784486  -0.0501697
C  3.56336    2.19004    0.680109 -0.244387    0.609112  -1.72064  
C  3.84155    2.92319   -0.48472  -0.908796   -0.427896   0.514788 
N  5.15713    3.43945   -0.580485  0.068388    1.62085   -1.44326  
O  5.21574    4.53506   -1.15168   0.394328   -0.731415   0.461627 
O  6.117      2.82185   -0.173282 -0.448675    0.013286   0.177545 
C  2.82428    3.20095   -1.44019   1.27795     0.212212   0.367721 
C  1.59777    2.59948   -1.31645  -0.0564704   0.110058   0.409951 
C -2.53256   -0.0805252  0.230469 -1.20514    -0.832868   0.68338  
C -3.80135   -0.492726   0.518891 -0.687059   -0.746997   0.481916 
H -5.27202   -2.54535    2.61     -0.0964378  -0.0164585  0.12     
H -5.31528   -3.99629    1.61488   0.144966   -0.86974    0.299941 
H -6.83913   -3.17163    2.01575   0.744855    0.394579  -0.582902 
H -6.23446   -1.51658   -1.36146   0.381612    0.0226522  1.06115  
H -6.9611    -2.88235   -0.506198 -0.692919    0.627184  -0.552031 
H -7.25335   -1.26095    0.109872 -0.598933    0.901156   0.252526 
H -3.4834    -3.70835   -0.502256  0.091694    0.355953   0.548332 
H -1.16623   -3.03775   -0.790596 -0.444209    0.466067   0.168035 
H  0.294845  -0.668711  -0.91289   1.00837     1.12086   -0.0982625
H -0.739557   2.02629    0.231377 -0.172293    0.106286   0.209329 
H  2.06508    1.05197    1.64369  -0.0917073  -0.148591   0.551874 
H  4.32482    2.08023    1.40001   0.551265   -0.2511     0.631519 
H  3.0327     3.90253   -2.25436   0.0977341  -0.47758    0.276909 
H  0.851669   2.79448   -2.10752   0.361045   -0.318266   0.752378 
H -2.29215    0.93422    0.489413 -0.00939055  0.0247777 -0.19667  
H -4.46957    0.195838   1.01043  -0.357556    0.0226391 -0.20798  
36
Energy=-231.485208725 Properties=species:S:1:pos:R:3:forces:R:3
C  0.462446  -3.77653    3.86558   -0.285693  -0.149025   0.167932  
N -0.619154  -3.88765    2.91763   -0.645436  -0.340365  -0.188387  
C -1.55365   -4.98228    2.93636    2.09964   -1.48949    0.0872686 
C -0.834939  -2.88103    1.99937   -0.393354   1.40402   -0.944356  
C -0.0475288 -2.75535    0.849573   0.137958  -0.757706  -0.181924  
C -0.215545  -1.751     -0.0838285 -0.473332   1.01792   -0.950181  
C -1.2695    -0.84097    0.0619843 -1.08163    0.93099    2.19389   
C -1.77476    0.402748  -0.590552   2.07293    0.277573  -2.62689   
C -1.27264    1.66888   -0.542046   0.513757  -2.64429    0.576722  
C -1.33898    2.67405   -1.56905   -2.65101    1.59037   -0.389294  
C -0.352316   3.08013   -2.46643   -0.0487071 -1.31802    0.916457  
C -0.53623    4.06524   -3.39195   -1.94237    0.536253   0.249802  
C -1.78335    4.71037   -3.40701    0.200504  -0.39682    1.78946   
N -1.95428    5.74831   -4.35512   -0.857005   0.18891   -1.85394   
O -2.34031    5.35365   -5.46205    0.432756   0.566911   1.02779   
O -1.72643    6.9055    -4.07657   -0.0362936 -0.441174   0.134635  
C -2.77395    4.42045   -2.42745    0.420791   0.768231  -1.21783   
C -2.58313    3.37372   -1.5618     0.379965  -0.0110639 -0.0102003 
C -2.09521   -0.980087   1.19542    0.532715  -0.385318   0.265034  
C -1.88262   -1.94124    2.1409     0.762963  -0.768838   0.570716  
H  0.338219  -2.8493     4.43165    0.0912102  0.0210953  0.225528  
H  1.36247   -3.70392    3.28365    0.84971    0.0612127 -0.0690784 
H  0.575253  -4.61544    4.59219   -0.470668   0.475243  -0.773486  
H -2.00899   -5.30739    1.97775    0.29541    0.86633    0.469858  
H -0.824926  -5.7871     3.1995    -0.940586  -0.404722  -0.00959742
H -2.26275   -4.92117    3.72554   -0.999432   0.138008   0.540905  
H  0.675351  -3.5437     0.600437  -0.102072   0.475464   0.426248  
H  0.453106  -1.69555   -0.960683  -0.437962   0.0183367  0.556157  
H -2.36556    0.0708304 -1.46356    0.131895   0.721749   0.129447  
H -0.72666    2.01111    0.322972   0.453706  -0.36537    0.210676  
H  0.554274   2.51598   -2.45433    0.563185  -0.0966559  0.0376646 
H  0.197365   4.37092   -4.08372    0.697981   0.0573611 -0.527849  
H -3.66978    5.04724   -2.37122    0.32841   -0.360156  -0.204153  
H -3.3981     3.14305   -0.852512   0.800369  -0.0341264 -0.411044  
H -2.85469   -0.253546   1.41876   -0.234047   0.164898  -0.266246  
H -2.45197   -1.90178    3.05552   -0.16624   -0.317747   0.0482777 
36
Energy=-231.483773959 Properties=species:S:1:pos:R:3:forces:R:3
C -6.9873   -0.818233   0.591247   -0.158727  0.408168   -0.00034148
N -6.08088   0.223581   0.173786   -0.552165 -0.332796    0.90407   
C -6.56457   1.56796    0.00672913  0.939355  0.00394814 -2.13934   
C -4.7405   -0.0644011  0.0205764   1.50696   0.077283   -0.0425963 
C -4.26043  -0.748436  -1.10169    -0.53008  -0.0920635  -0.449556  
C -2.93083  -1.07545   -1.2845      1.32559  -0.067783   -0.159285  
C -1.97889  -0.646737  -0.351643    0.614584  3.31424     0.918521  
C -0.483767 -0.433772  -0.336119    1.11822  -2.22981    -0.854318  
C  0.461169  0.524133  -0.119121   -3.08511  -0.256175   -0.712715  
C  1.89843   0.470101  -0.0642099   1.36791  -2.02308     1.23436   
C  2.72384   0.599578  -1.18028    -1.08025   0.578497    0.162623  
C  4.07324   0.402725  -1.14515     0.262921 -0.348204    1.82645   
C  4.63724   0.0237364  0.0836737  -1.41748  -0.835887   -0.273202  
N  6.03595  -0.199393   0.0874033   1.29726   0.730648    1.39351   
O  6.64322   0.521364   0.88853    -0.281648 -0.797156   -0.680057  
O  6.55977  -1.01171   -0.643575   -0.413021  0.27713     0.0153377 
C  3.81976  -0.246865   1.21655     1.3542    0.395365   -0.539851  
C  2.47822   0.0342661  1.16517    -0.437472  0.00710989 -0.37918   
C -2.44372   0.0778002  0.764072   -0.759831 -0.382434    0.13063   
C -3.76761   0.343867   0.962733   -1.09147  -0.552424   -0.0157286 
H -7.48568  -0.480031   1.50386    -0.224406 -0.169945    0.0773481 
H -6.38281  -1.67388    0.828758    0.100162 -0.517447    0.0998505 
H -7.77147  -1.12825   -0.13911     0.501702  0.39888     0.104822  
H -6.00085   2.43497    0.409815   -0.137256 -0.892275    0.383594  
H -6.45427   1.64013   -1.10262    -0.459924  1.01413     0.17197   
H -7.60253   1.61615    0.229613   -0.639568  0.137702    0.43643   
H -4.93777  -0.951026  -1.9421      0.111611 -0.198019    0.62052   
H -2.61911  -1.63476   -2.18397    -0.152655  0.459378    0.524081  
H -0.186598 -1.49044   -0.464561    1.21635   0.442371   -0.0614716 
H  0.181545  1.56205   -0.0296591  -0.736673  0.310326    0.0451842 
H  2.25442   0.949424  -2.07335    -0.165112 -0.0447528  -0.554002  
H  4.70838   0.510939  -1.97884     0.390225  0.169314   -0.770759  
H  4.27317  -0.688646   2.10974    -0.118298  0.385715   -0.369974  
H  1.88572  -0.13587    2.08195     0.167009  0.134434   -0.865511  
H -1.77985   0.344723   1.56568     0.361305  0.176657   -0.103345  
H -4.0741    0.767554   1.9055     -0.194213  0.318959   -0.0780669 
36
Energy=-231.229246486 Properties=species:S:1:pos:R:3:forces:R:3
C  2.95376   -0.0692321  4.03811   -0.186921  -0.323831   -0.115104 
N  2.06163   -1.06923    3.50344   -0.589992   0.247123   -0.527912 
C  1.80349   -2.32457    4.15879    2.51812   -0.102597    0.0860273
C  1.33838   -0.782978   2.36414   -1.2838     0.440086   -1.16342  
C  1.91635   -0.850562   1.09164    0.544905  -0.312091   -0.0372841
C  1.235     -0.551936  -0.0723121 -0.893565   0.0186985  -1.31173  
C -0.127611  -0.235543  -0.0139557 -3.86109   -0.441345    1.99203  
C -1.37807   -0.0798734 -0.877926   2.69791    1.23381    -2.92129  
C -2.70005    0.243863  -0.806309   0.721962  -0.675706    1.62646  
C -3.6531     0.720943  -1.77982    1.97195    0.260708   -2.30413  
C -4.98224    0.322721  -1.91578    0.495722   0.0714437   1.21545  
C -5.77672    0.696402  -2.95982    1.2526     1.01667    -0.762284 
C -5.19813    1.50259   -3.95331    0.828387  -1.20178     0.33507  
N -6.03975    1.85449   -5.03691    0.146843   1.84175    -0.695276 
O -6.02869    3.06564   -5.28804   -0.123659  -0.959342   -0.141871 
O -6.70624    1.03356   -5.6289     0.158118  -0.0071666   0.416105 
C -3.81266    1.82589   -3.92447   -1.22318    0.375231   -0.445864 
C -3.06423    1.4971    -2.82304   -0.0937129 -0.19623    -0.119068 
C -0.732492  -0.202468   1.25839    1.05788    0.201246    1.16949  
C -0.0338927 -0.442458   2.40613    0.902011   0.183813    0.577014 
H  3.2288     0.624665   3.23906   -0.139101  -0.0954653   0.104821 
H  3.83164   -0.611002   4.33773    0.785579  -0.00595768  0.422378 
H  2.59       0.527652   4.90752   -0.176182  -0.444327   -0.436359 
H  1.50231   -3.19571    3.54043   -0.136988   1.08828     0.0189279
H  2.85414   -2.53973    4.4716    -0.537568  -0.717062    0.434604 
H  1.21939   -2.22855    5.04139   -0.850422  -0.0706064   0.711259 
H  2.92822   -1.2622     0.978526  -0.310716   0.541502    0.221527 
H  1.75495   -0.605311  -1.04486   -0.342361  -0.0357134   0.570794 
H -0.838738  -0.0099541 -1.84      -1.31134    0.045841   -0.729067 
H -3.24146    0.142734   0.121117   0.202674  -0.24818     0.655595 
H -5.39014   -0.237014  -1.10299   -0.280516  -0.482669    0.260439 
H -6.7859     0.412735  -3.06585   -0.82007   -0.288727    0.0761494
H -3.36128    2.32191   -4.78979   -0.330421  -0.0407996   0.433942 
H -2.00593    1.81389   -2.81212   -0.784254  -0.42881     0.242466 
H -1.74586    0.133364   1.3803    -0.0468115 -0.157671   -0.0915032
H -0.51436   -0.254674   3.35277    0.0380024 -0.33012     0.231623 
36
Energy=-233.301367346 Properties=species:S:1:pos:R:3:forces:R:3
C  1.46738   -5.68506  -0.399738   0.607666   0.294991   0.113148 
N  0.418382  -4.7841   -0.762283  -0.408763  -2.03458   -1.65896  
C -0.888409  -5.37737  -0.980959  -0.0246421  0.715772   0.432821 
C  0.515982  -3.44437  -0.497081  -0.18632    1.60627    0.748012 
C  1.17407   -2.56923  -1.38539   -0.223229  -0.533771   0.100728 
C  1.35659   -1.2483   -1.09668   -0.183442   0.866414   0.476502 
C  0.81892   -0.671059  0.0785119  0.100224  -0.144218  -0.472726 
C  0.970358   0.731203  0.404327  -0.0237189  0.0564667 -0.506918 
C  1.82098    1.58865  -0.20181   -0.0496732 -0.140856   0.209998 
C  1.92623    2.98985   0.134481   0.395688   0.245377  -0.3416   
C  0.984081   3.70176   0.889215  -0.111954  -0.0571339  0.134181 
C  1.16612    5.02182   1.24252   -0.916276  -0.188671   0.143581 
C  2.25845    5.70932   0.760391   0.580981   0.348238   0.171673 
N  2.47005    7.0727    1.1518    -0.794765   0.630619   0.492687 
O  1.6521     7.53827   1.95538    0.856756  -0.320341  -0.704437 
O  3.39687    7.71126   0.679707  -0.31199   -0.501548   0.138205 
C  3.18706    5.04637  -0.0264845  0.310247  -0.200462  -0.440666 
C  3.03889    3.71093  -0.348157  -0.575314   0.596324   0.723737 
C  0.0546674 -1.50473   0.897022   0.0938775  0.126099  -0.105868 
C -0.0776353 -2.857     0.643106   0.698022   0.376003  -0.500972 
H  1.5604    -5.6869    0.677032  -0.0661252 -0.626002   0.802048 
H  2.38692   -5.221    -0.715787   0.703227  -0.122249  -0.518471 
H  1.38233   -6.71613  -0.797895  -0.169568   0.870109   0.133332 
H -0.913693  -6.46597  -1.07162    0.424419   0.389201  -0.125124 
H -1.46551   -5.09322  -0.129443  -1.10094   -0.128577   0.790563 
H -1.35192   -4.88975  -1.83419   -0.0543234 -0.201218  -0.382166 
H  1.47667   -2.92174  -2.35483    0.275038  -0.326     -0.0167363
H  1.85181   -0.594707 -1.80674   -0.028569  -0.205099   0.0632241
H  0.287931   1.12425   1.15041    0.140737  -0.183101   0.0390056
H  2.54264    1.23452  -0.941266  -0.274635   0.0906119  0.279676 
H  0.0770084  3.21989   1.21228   -0.0153593 -0.126269   0.0679694
H  0.417997   5.54187   1.845      0.321793  -0.186545  -0.190424 
H  4.02635    5.59564  -0.413581   0.183203   0.138139   0.0122625
H  3.80772    3.24411  -0.914574   0.252573  -0.371784  -0.353338 
H -0.431185  -1.05612   1.75227    0.0416658 -0.152702   0.12943  
H -0.545395  -3.42771   1.40817   -0.46651   -0.599503   0.11562  
36
Energy=-233.2508962 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74225   0.604027   1.41116     0.0288453 -0.29453    0.179984 
N  6.08203   0.554198   0.142983    1.56744    0.956292  -0.0660546
C  6.898     0.335311  -1.03766    -0.7185    -0.0377167  0.101364 
C  4.73528   0.313102   0.0893752  -1.68715   -0.711746  -0.423089 
C  3.79888   1.35258    0.264513    0.569823  -0.19694   -0.0702373
C  2.45546   1.11719    0.300762   -1.02105   -0.568866  -0.287688 
C  1.92944  -0.178328   0.080906    0.181207   0.250855  -0.419282 
C  0.517369 -0.500966  -0.00104229 -0.0891949  0.700714   0.0980067
C -0.464193  0.418633  -0.13159     0.0734756 -0.19434    0.227032 
C -1.8724    0.0957781 -0.146987   -0.325061   0.463698  -0.155337 
C -2.39332  -1.19131   -0.337076    0.112189  -0.192277   0.0575664
C -3.74432  -1.45812   -0.272608    0.508084  -0.721221  -0.458076 
C -4.63505  -0.418581  -0.116911   -0.330959  -0.582374   0.118048 
N -6.03332  -0.730174  -0.037526   -0.832594   1.20104    0.465758 
O -6.75444   0.232961   0.252124    0.286632  -0.907707  -0.315526 
O -6.45132  -1.86407   -0.208373    0.612123   0.569985  -0.0187368
C -4.15479   0.87332    0.0291633   0.0374962  0.517052  -0.0475788
C -2.80054   1.14643    0.0130069  -0.511634  -1.03189    0.051332 
C  2.84564  -1.18702   -0.222709    0.0133951  0.112218   0.237312 
C  4.2101   -0.967671  -0.195597   -0.450275   0.684732   0.444853 
H  7.66109   0.0466585  1.29636     0.684853   0.235237   0.115592 
H  6.17164  -0.0162401  2.08232    -0.434924   0.112667   0.780956 
H  6.93043   1.60329    1.85268    -0.153616  -0.353437  -0.366214 
H  7.9627    0.159318  -0.866369   -0.334963   0.276631   0.28373  
H  6.4818   -0.527306  -1.50833    -0.0297161 -0.902066  -0.745916 
H  6.72992   1.16175   -1.72277     0.373415   0.319353  -0.172479 
H  4.13462   2.37341    0.293477    0.266583   0.10313    0.325336 
H  1.75737   1.93881    0.41997     0.201509  -0.0654443  0.115999 
H  0.238943 -1.54856    0.0420178   0.238421   0.117873  -0.0326732
H -0.23377   1.48605   -0.154623   -0.0432206 -0.411384  -0.0284207
H -1.73198  -2.01513   -0.545182    0.130627  -0.0418143  0.0754341
H -4.11468  -2.47643   -0.410461    0.105839   0.376028   0.0982741
H -4.85784   1.68031    0.131373   -0.168238   0.105322   0.0794506
H -2.49011   2.14954    0.178058    0.31558    0.463509  -0.0285485
H  2.45059  -2.16105   -0.475616    0.146667  -0.0970726  0.0863164
H  4.81971  -1.83374   -0.285718    0.676901  -0.255504  -0.306487 
36
Energy=-232.146027246 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92307   -0.869237   0.0413078  0.244553    0.355682  -0.52671  
N  6.08317    0.0875004  0.69515    0.943297    0.369558   0.819002 
C  6.6043     1.40782    1.00789    0.216124   -0.831889   0.0685516
C  4.72417   -0.0584919  0.614363  -2.05568     0.11524   -0.372505 
C  4.02826   -0.920322   1.48671    0.532748    0.507458  -0.274024 
C  2.68792   -1.14437    1.36497   -2.01088     0.119562  -0.554568 
C  1.9113    -0.455264   0.403     -0.0110278   1.65077   -1.27894  
C  0.48737   -0.457397  -0.0385043 -0.53918    -1.25776    1.53063  
C -0.405139   0.505094  -0.35976    1.74534     0.298842   1.72115  
C -1.85069    0.343868  -0.36842   -0.93183    -1.1381    -1.50703  
C -2.80787    0.544803   0.635332   0.954019    0.179288   0.0117661
C -4.15751    0.371558   0.414025  -0.189357   -0.21208    0.618014 
C -4.58961   -0.112876  -0.801251   0.0814479   0.534794  -0.354017 
N -5.99865   -0.24378   -1.03534   -1.34642    -1.18821    0.132236 
O -6.58376   -1.08271   -0.338655   0.662307    1.09553   -0.617663 
O -6.54409    0.415046  -1.90602    0.697792   -0.316135   0.546836 
C -3.66407   -0.364815  -1.8017    -0.117432   -0.120662  -0.366769 
C -2.31326   -0.150296  -1.60646   -1.05771     0.351505   0.822072 
C  2.57245    0.495914  -0.376227   0.850016    0.077585   0.275399 
C  3.94053    0.678838  -0.301967  -0.0988573  -0.764982   0.362789 
H  7.86803   -0.37057   -0.121379   0.603989   -0.254442   0.27216  
H  6.53734   -0.97722   -0.958863  -0.254518   -0.797419  -0.713024 
H  7.06728   -1.85712    0.523129  -0.289438    0.641326   0.0103184
H  6.33476    2.24858    0.364162   0.00844033 -0.258218  -0.326591 
H  6.23744    1.60074    1.99128   -0.33219     0.634238   0.85065  
H  7.68134    1.30174    1.1046     0.11169     0.283327  -0.223931 
H  4.5406    -1.35915    2.32372    0.280326   -0.256377  -0.0936555
H  2.17561   -1.7997     2.06116    0.0850131  -0.0538472 -0.0806327
H  0.13199   -1.47791    0.056894  -0.665655   -0.0743323  0.0423453
H -0.0981856  1.55003   -0.442673   0.127918   -0.178391   0.137037 
H -2.49893    0.842451   1.62291    0.191379    0.179565   0.0559722
H -4.87753    0.551994   1.21537    0.292682   -0.0181502 -0.289109 
H -4.00851   -0.760312  -2.74026   -0.100494   -0.0109592 -0.215251 
H -1.65654   -0.315495  -2.42577    0.469989   -0.14169   -0.248311 
H  1.97491    1.08828   -1.05505    0.289024   -0.0420608 -0.120243 
H  4.3637     1.31073   -1.04457    0.612567    0.521436  -0.113959 
36
Energy=-232.919891106 Properties=species:S:1:pos:R:3:forces:R:3
C -2.14502   -4.51386    -0.853952 -0.125754   -0.429502   0.474392 
N -2.49518   -3.23045    -0.326131 -1.35142    -0.0385543 -0.497084 
C -3.74206   -3.08327     0.405212  0.435323   -0.10191   -0.696268 
C -1.50566   -2.30711    -0.118654  1.41001     1.24448    0.782087 
C -1.036     -1.49049    -1.16774  -0.412272   -0.391472   0.230033 
C  0.0072155 -0.627188   -1.00063   0.656755    0.601054   0.598501 
C  0.619033  -0.448565    0.263154 -0.437048   -0.0198828 -0.461609 
C  1.70122    0.485361    0.49186   0.602205    0.718267  -0.584174 
C  2.36575    1.15662    -0.474559 -0.499259   -0.316372  -0.988497 
C  3.46379    2.10644    -0.381279  0.788175   -0.0805188  1.59267  
C  3.52184    3.41178    -0.888046 -0.436723   -0.461902  -0.233003 
C  4.52983    4.2902     -0.552096  0.0220269   0.304541  -0.772945 
C  5.57865    3.85407     0.227686 -0.209041    0.0180047  0.592895 
N  6.59691    4.78919     0.609749  1.47928     0.626635  -0.541571 
O  7.25268    5.27978    -0.318053 -0.902415   -0.399368   0.982989 
O  6.80471    5.02807     1.78847  -0.377745   -0.385711  -0.707203 
C  5.5747     2.55428     0.708852  0.281251   -0.206904   0.136694 
C  4.54603    1.67935     0.416998 -0.0184065   1.24449   -0.17276  
C  0.07208   -1.1583      1.33375   0.150806    0.166935  -0.191452 
C -0.940605  -2.08236     1.15712   0.395187    0.181831  -0.869678 
H -2.94964   -5.17837    -0.572665 -0.413724   -0.316624  -0.467798 
H -1.32274   -4.87217    -0.257079  0.973099   -0.454532  -0.132144 
H -1.91787   -4.59276    -1.9361   -0.18753     0.386942   0.557603 
H -3.77993   -3.42502     1.44237   0.204156   -0.300206  -0.0185993
H -3.94087   -2.03498     0.384748 -0.309925    0.861956   0.276495 
H -4.51455   -3.54735    -0.201841 -0.183997   -0.286635   0.211426 
H -1.55506   -1.48064    -2.10908  -0.0270124  -0.370592  -0.212531 
H  0.336324   0.00125389 -1.82122  -0.1008     -0.190873   0.0480443
H  1.94524    0.69805     1.52726  -0.00996754 -0.0559224 -0.0388526
H  2.1713     0.958187   -1.53088  -0.466285   -0.085534   0.215178 
H  2.76334    3.76012    -1.56825  -0.291251   -0.0198478  0.0656558
H  4.53559    5.30598    -0.953708 -0.0530775  -0.365149   0.182035 
H  6.40637    2.21715     1.30098   0.142164   -0.0294041  0.18087  
H  4.57362    0.710661    0.853722 -0.111483   -0.531571   0.0416346
H  0.475478  -0.966623    2.31827  -0.00622215 -0.179249   0.0677255
H -1.17534   -2.67907     2.00486  -0.609072   -0.336902   0.349244 
36
Energy=-232.991006434 Properties=species:S:1:pos:R:3:forces:R:3
C -2.57558   3.15589   -2.80591    0.128304    -0.439401   -0.183004   
N -1.63801   3.6067    -1.82545    0.285911     2.26048    -0.301357   
C -1.87115   4.88234   -1.16945   -0.811488    -0.801664   -0.0147912  
C -0.7964    2.72789   -1.19765    1.01175     -1.40575     1.09152    
C  0.436491  2.35823   -1.77329   -0.538836     0.530664    0.118018   
C  1.24728   1.41939   -1.20519    0.398466    -0.822111    0.927276   
C  0.926939  0.827041   0.03976   -0.564616     0.162644   -1.07686    
C  1.70538  -0.254701   0.621665   1.06236     -0.219952   -0.0459104  
C  2.08752  -1.43441    0.0846122 -0.439263     0.90427    -0.221188   
C  2.97311  -2.38254    0.721317   0.0642923   -0.729954    0.171516   
C  4.02307  -2.02987    1.57998   -0.167404     0.213855    0.0382023  
C  4.78012  -2.97017    2.24573    0.504135     0.587564    0.167876   
C  4.57675  -4.30903    1.99199   -0.142895    -0.464781    0.0638211  
N  5.34618  -5.29229    2.69774    0.641597    -0.0613804   1.12316    
O  5.63831  -5.00655    3.86588   -0.250376    -0.2681     -1.19988    
O  5.6894   -6.32508    2.14531   -0.474803     0.605129    0.0800958  
C  3.57531  -4.69093    1.1132    -0.0882287   -0.205196   -0.455851   
C  2.77945  -3.75848    0.476022   0.694661     0.328388    0.745485   
C -0.227462  1.28558    0.677064   0.398883    -0.0866567  -0.0191597  
C -1.08542   2.1872     0.0757395  0.614873    -0.299045   -0.739166   
H -3.22771   2.42499   -2.34919   -0.961447    -0.158388    0.238621   
H -2.01311   2.56437   -3.50913    0.229015    -0.0338511  -0.851513   
H -3.15648   3.94613   -3.32259    0.600724    -0.413232    0.497951   
H -1.1342    5.67231   -1.33312    0.280992    -0.412941   -0.013381   
H -2.80031   5.19023   -1.59456   -0.689126     0.808968   -0.154956   
H -2.06327   4.72143   -0.112178   0.289042     0.247152    0.366799   
H  0.796593  2.87863   -2.64228   -0.235692    -0.0158598  -0.343386   
H  2.19839   1.16707   -1.66161   -0.157447    -0.0593967  -0.0290431  
H  2.11525   0.0291842  1.58512   -0.0634417   -0.280045    0.230698   
H  1.68247  -1.77325   -0.871483   0.000404216  0.252507    0.25439    
H  4.26577  -0.992648   1.73692   -0.136327     0.159184    0.000225636
H  5.58142  -2.65936    2.91986   -0.319709    -0.133222   -0.207396   
H  3.43627  -5.73694    0.907104  -0.0381627   -0.220055    0.0356465  
H  1.99635  -4.1125    -0.149477  -0.40267      0.00250784 -0.405311   
H -0.437563  0.902847   1.66607   -0.198935    -0.0548933  -0.0389919  
H -2.00994   2.34927    0.574562  -0.524546     0.52256     0.149851   
36
Energy=-232.652809998 Properties=species:S:1:pos:R:3:forces:R:3
C  3.69425    5.28326   0.276713  -0.210573   0.241188   0.594265  
N  2.73653    4.6703   -0.591042  -0.11831    1.71292   -0.528782  
C  2.69276    5.15226  -1.95976    0.0426072 -0.771413   0.164386  
C  2.24703    3.4249   -0.301058  -0.358754  -2.09612   -0.118222  
C  1.12313    3.25718   0.533664   0.536528   0.392557  -0.534916  
C  0.674536   2.02278   0.903167  -0.274979  -2.02012    0.112263  
C  1.26918    0.842171  0.397253   0.601337  -0.372514  -1.51366   
C  1.04125   -0.61921   0.547506  -1.49213    0.633397   1.20633   
C  0.657191  -1.57135  -0.331185   0.0815474  1.09196    0.362446  
C  0.199318  -2.88159   0.0713733  0.419119  -0.68201   -0.490252  
C  0.0871708 -3.32961   1.39455    0.0224931  0.146882   0.0702274 
C -0.401387  -4.57897   1.71226    0.280324   0.225029   0.736694  
C -0.699757  -5.46816   0.703011  -0.298788  -0.317271  -0.332393  
N -1.22991   -6.76088   1.02658   -0.578431  -0.497855   1.00113   
O -1.92888   -6.81394   2.04647    0.733727   0.0329819 -1.00023   
O -0.972258  -7.7287    0.32903   -0.0831024  0.738768   0.100457  
C -0.557299  -5.07199  -0.6175     0.210364  -0.0464264 -0.442636  
C -0.112967  -3.80615  -0.947728  -0.379928  -0.267648   1.03115   
C  2.29864    1.00362  -0.531835   0.0405239  0.640456  -0.134251  
C  2.79971    2.24972  -0.858625  -0.399108   0.171733   0.816834  
H  3.91678    4.61558   1.09695    0.480856  -0.450041   0.0224092 
H  3.14862    6.07711   0.759282   0.207841   1.1409     0.293614  
H  4.62228    5.66481  -0.194496  -0.544847  -0.394752   0.0630019 
H  3.00471    6.18813  -2.11331   -0.260852  -0.208674   0.506404  
H  3.36035    4.51307  -2.49326    0.794887  -0.304909  -1.17348   
H  1.70422    4.96283  -2.36908   -0.232261   0.317546   0.0270419 
H  0.547244   4.11476   0.831259   0.185031   0.251181   0.22898   
H -0.203119   1.92365   1.53285    0.110031   0.0469195  0.0279552 
H  1.07642   -0.875077  1.60113   -0.0886585 -0.284171   0.0698008 
H  0.583156  -1.3528   -1.39878    0.0466693  0.0188743  0.352666  
H  0.390913  -2.69179   2.20713   -0.0717245  0.123707   0.0317775 
H -0.489698  -4.88995   2.75563   -0.0250253  0.116058  -0.390858  
H -0.774627  -5.77869  -1.39808   -0.104295  -0.157161  -0.123311  
H -0.0697994 -3.54332  -1.97675    0.161214   0.265965  -0.474569  
H  2.70351    0.111439 -0.988837   0.193947   0.142285  -0.00730508
H  3.682      2.25258  -1.4514     0.372723   0.419768  -0.554961  
36
Energy=-232.529040096 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92108  -1.07755   -0.362104   -0.148495  -0.103577  -0.410785 
N  6.13001   0.0263095  0.086314    1.30138    0.692775   0.538614 
C  6.71477   1.35318   -0.00346535 -0.204174  -0.676607   0.421474 
C  4.76757  -0.0876604  0.160454   -2.00315    0.0792021 -0.321342 
C  4.14225  -0.664803   1.28469     0.559112   0.340075  -0.449037 
C  2.79378  -0.865454   1.33861    -2.01425    0.0677482 -0.426292 
C  1.94249  -0.426368   0.296551    0.0516937  1.45353   -1.01265  
C  0.480162 -0.448111   0.0274876  -0.898117  -0.747984   1.84981  
C -0.430965  0.538257  -0.124476    1.23592    0.985183  -0.0665153
C -1.88606   0.499557  -0.10022    -0.40646   -1.79246    0.302687 
C -2.79268   1.09921   -0.984843    0.60458    0.213943  -0.0375176
C -4.13971   0.806123  -0.972875   -0.0235605  0.904597  -0.206944 
C -4.64474  -0.0267414  0.00157898 -0.28837    0.206194  -0.181119 
N -6.04839  -0.32336   -0.0118045  -0.66646   -1.39364    0.401762 
O -6.32863  -1.47903    0.330865    0.0817984  1.10396   -0.20125  
O -6.87759   0.500764  -0.362347    0.918216  -0.291798   0.120218 
C -3.78092  -0.601665   0.92042    -0.0401137 -0.143223   0.426146 
C -2.42246  -0.351832   0.888881   -0.921149   0.177308  -0.895694 
C  2.54262   0.262623  -0.759002    0.659503   0.0781278  0.198142 
C  3.91396   0.410168  -0.84995    -0.0307077 -0.682879   0.560515 
H  7.42033  -0.756962  -1.26547     0.808422   0.0600878 -0.26869  
H  6.23643  -1.82688   -0.723424   -0.200876  -0.731398   0.245737 
H  7.63982  -1.50902    0.36324    -0.391817   0.390885  -0.190318 
H  6.87889   1.77782   -0.996773    0.105549  -0.313406  -0.184168 
H  6.03815   1.98385    0.5288     -0.479599   0.745546   0.257843 
H  7.62924   1.33119    0.582954    0.379644   0.0871171 -0.240913 
H  4.72217  -0.886066   2.1624      0.269004  -0.283764  -0.0501208
H  2.33802  -1.29628    2.22364     0.0811793 -0.0550463 -0.0726966
H  0.123973 -1.46915    0.113783   -0.457216  -0.106858  -0.0541967
H -0.120809  1.58343   -0.190864    0.527401  -0.172427  -0.0897232
H -2.44581   1.81987   -1.70572     0.233995  -0.0568041 -0.200023 
H -4.81591   1.28087   -1.68737     0.252452  -0.214643   0.233539 
H -4.1864   -1.23533    1.68854    -0.126683  -0.164583   0.0977879
H -1.80378  -0.858882   1.58887     0.422939  -0.0678043  0.311808 
H  1.89386   0.676514  -1.51833     0.206457  -0.0443767 -0.126659 
H  4.2765    0.809341  -1.76594     0.601952   0.456996  -0.279429 
36
Energy=-232.6251626 Properties=species:S:1:pos:R:3:forces:R:3
C  1.27726   -5.62326  -0.00249766  0.67884     0.230275  -0.279599 
N  0.117726  -4.79059  -0.0803577  -1.01507    -2.32149   -0.748822 
C -1.13989   -5.40901   0.298417    0.0782633   0.822668   0.277645 
C  0.229983  -3.42608  -0.0646629  -0.0112391   1.87082    0.516074 
C  0.453672  -2.69718  -1.2507     -0.37549    -0.68772    0.367563 
C  0.654394  -1.34767  -1.24319     0.0112331   1.24797    0.554501 
C  0.56568   -0.597425 -0.0462526   0.808162   -1.11333   -0.411827 
C  0.911833   0.815879  0.0449648   0.0524002   1.10134   -0.637532 
C  2.08295    1.46325  -0.1436      1.37187    -1.00445    0.581447 
C  2.39995    2.88259  -0.0251353  -2.12894     0.431873  -0.112729 
C  3.62274    3.56649   0.00885588  0.0778611  -0.799874  -0.0758342
C  3.70116    4.94198  -0.0402599   0.706357   -0.340631   0.383715 
C  2.54375    5.68919  -0.0206049   0.57293     0.332907  -0.214924 
N  2.65854    7.11768  -0.0899621  -1.36664     0.772444  -0.244108 
O  1.57575    7.7139   -0.150018    1.01625    -0.196218   0.122002 
O  3.74354    7.67556  -0.124211   -0.507504   -0.701604   0.120969 
C  1.31709    5.04408  -0.00883923 -0.583057   -0.0484841  0.203089 
C  1.22621    3.66547  -0.00682924  1.00608     1.42758   -0.173237 
C  0.215153  -1.29601   1.11054    -0.00104408  0.356855  -0.282192 
C  0.0757767 -2.67118   1.12014     0.408822    0.185204  -0.907288 
H  1.96652   -5.20197   0.715504    0.350768   -0.198978   0.839832 
H  1.79628   -5.48695  -0.936751    0.472396   -0.54005   -0.768068 
H  1.09276   -6.69752   0.199451   -0.123405    0.914265  -0.145599 
H -1.15393   -6.50153   0.30954     0.308308    0.382374  -0.344431 
H -1.33169   -5.05603   1.2871     -0.718769   -0.072676   1.22385  
H -1.93078   -5.00085  -0.324894   -0.179135   -0.235719  -0.310071 
H  0.389352  -3.19382  -2.20194     0.263994   -0.307871  -0.0694631
H  0.807368  -0.810413 -2.17301     0.126116   -0.0931276  0.103503 
H  0.0109339  1.40725   0.169459    0.00403627  0.103487   0.334422 
H  3.0191     0.910537 -0.249094   -0.368716   -0.48614   -0.157368 
H  4.54596    3.01684   0.078836    0.0891651  -0.243039  -0.142095 
H  4.67225    5.44192  -0.0273533  -0.369484   -0.183363  -0.0565122
H  0.419703   5.63525   0.0253265  -0.136765    0.18605   -0.0627055
H  0.258517   3.22748  -0.0464682  -0.308182   -0.117317   0.0247279
H  0.0614871 -0.721813  2.01356     0.128514   -0.116167   0.12523  
H -0.0359277 -3.11811   2.07805    -0.338924   -0.55786    0.365841 
36
Energy=-232.599807737 Properties=species:S:1:pos:R:3:forces:R:3
C  0.140434   2.47535  -4.9293    0.466074    0.409089  -0.36768  
N  0.772138   3.11196  -3.81358   0.72653     0.791664  -0.273814 
C  0.646059   4.5464   -3.61569  -0.987134   -0.717815  -0.436491 
C  1.06661    2.36003  -2.70786   0.0883385  -1.11915    2.1846   
C  2.28502    1.65804  -2.60434  -0.461249    0.730686  -0.161399 
C  2.5585     0.8356   -1.55063  -0.0286349  -0.640617   1.7299   
C  1.66125    0.710171 -0.463159 -1.64497    -0.286487  -0.720807 
C  1.67395   -0.276127  0.637211  1.36957    -0.720426   0.344733 
C  0.88284   -1.28131   1.07302  -0.0731305   1.34704   -1.61585  
C  1.13775   -2.18697   2.17383   0.298334   -0.10108    1.34996  
C  2.13745   -3.16905   2.18787   0.00819898  0.295189  -0.340814 
C  2.4454    -3.89318   3.31983   0.27533    -0.519909  -0.620083 
C  1.68636   -3.7295    4.45796   0.655952   -0.14483    0.0354496
N  2.04661   -4.48273   5.62477  -0.863564    0.226353   1.41491  
O  1.23882   -4.39658   6.55836   0.816352   -0.306949  -0.673281 
O  3.08856   -5.11549   5.6848   -0.692423    0.465915  -0.460974 
C  0.660355  -2.79769   4.46381  -0.461311    0.0131305  0.138434 
C  0.373012  -2.03299   3.34957   0.902565   -0.67602   -0.0859389
C  0.513095   1.50359  -0.499093  0.132472   -0.0559755 -0.265823 
C  0.20013    2.2875   -1.59369   0.774928   -0.489303  -0.319812 
H  0.60255    1.5121   -5.09262  -0.185504   -0.532691   0.32171  
H  0.486973   3.04992  -5.77225  -0.420986    0.352442  -0.811961 
H -0.965251   2.39583  -4.92692   0.368319    0.0528184  0.229593 
H  1.55807    5.11252  -3.41158   0.06505    -0.575002   0.182139 
H  0.248655   4.86742  -4.55264  -0.192536    0.787543  -0.706942 
H -0.126587   4.74483  -2.87794   0.042742    0.371639   0.461684 
H  3.06077    1.82661  -3.32921  -0.0871936  -0.114813  -0.386249 
H  3.51145    0.321114 -1.48895  -0.126589   -0.0952799 -0.122991 
H  2.62625   -0.118808  1.13239   0.218526   -0.53827    0.535167 
H -0.0951026 -1.46197   0.621376  0.166709    0.247201  -0.145456 
H  2.69494   -3.38352   1.29202   0.087072    0.219308  -0.170039 
H  3.2416    -4.64069   3.29923  -0.260144    0.305444   0.0454425
H  0.0614817 -2.69015   5.35023  -0.0297547   0.0431899  0.219182 
H -0.393576  -1.30095   3.42888  -0.391004    0.372977  -0.162992 
H -0.13746    1.48017   0.364034 -0.166469   -0.0304784 -0.125114 
H -0.767892   2.72648  -1.58665  -0.390467    0.633467  -0.218394 
36
Energy=-232.522871553 Properties=species:S:1:pos:R:3:forces:R:3
C  6.45193   1.33741   -1.55684     -0.12485    -0.011178  -0.456277  
N  6.0753    0.356648  -0.586872     1.27495    -1.11591    0.870561  
C  6.99442   0.0442851  0.495373    -0.00900769  1.02738   -0.461242  
C  4.75619   0.0586414 -0.37266     -2.16224    -0.0971531  0.619464  
C  4.0905   -0.912024  -1.14899      0.682629    0.261861   0.462301  
C  2.75626  -1.16005   -1.0082      -1.56486    -0.165744   0.83516   
C  1.98803  -0.509258  -0.0133709    0.380877    1.64434   -0.321257  
C  0.519821 -0.48743    0.136566    -0.301896   -1.24853   -0.550553  
C -0.46853   0.424116   0.000862143  1.45322    -0.243732   0.196176  
C -1.87067   0.124104   0.178461    -0.660043    0.310019   0.0285074 
C -2.41345  -1.16788    0.194212     0.295202    0.033876  -0.00871096
C -3.74932  -1.40469    0.438987     0.0148882  -0.643843  -0.363222  
C -4.61376  -0.340496   0.575016     0.274978    0.121088   0.612392  
N -5.99097  -0.606208   0.875513    -1.8247      0.0853465 -0.761875  
O -6.71107  -0.855688  -0.0995443    0.895613    0.13308    1.13016   
O -6.40203  -0.534939   2.0225       0.672726   -0.0412641 -0.764824  
C -4.11632   0.951984   0.519812    -0.172956    0.264489  -0.0334587 
C -2.77176   1.20041    0.321659    -0.210145   -1.1084     0.136634  
C  2.67039   0.356173   0.843645     0.0704742  -0.063877  -0.255813  
C  4.00665   0.660382   0.663435    -0.166719   -0.516353  -0.783157  
H  5.62602   2.01523   -1.71972     -0.165965    0.713584   0.280034  
H  6.50664   0.802575  -2.49051      0.660588   -0.101798  -0.884575  
H  7.39205   1.88966   -1.35663     -0.672022   -0.463472   0.0955424 
H  6.99221  -0.971756   0.897334    -0.534689    0.200263  -0.292626  
H  7.9419    0.228151   0.0400217    1.05521    -0.163546  -0.0358329 
H  6.88824   0.789348   1.27911     -0.0260657  -0.0747483  0.718333  
H  4.65309  -1.53602   -1.81963      0.180778    0.195792  -0.317365  
H  2.274    -1.92478   -1.60754      0.0235476   0.175892  -0.103082  
H  0.245997 -1.51733    0.339446    -0.618052   -0.130082   0.0294636 
H -0.240173  1.47689   -0.179485     0.0623805  -0.347216  -0.0241352 
H -1.78222  -2.02001    0.0077471    0.139834   -0.0258119  0.0727334 
H -4.13584  -2.42613    0.459162     0.179523    0.35485    0.0348034 
H -4.801     1.77621    0.608285    -0.116087    0.166179   0.091363  
H -2.44176   2.21071    0.336754     0.307329    0.455555  -0.115989  
H  2.11239   0.793855   1.65963      0.066098    0.191648  -0.0502465 
H  4.38805   1.44586    1.26955      0.639459    0.227415   0.370613  
36
Energy=-233.283770271 Properties=species:S:1:pos:R:3:forces:R:3
C -1.06825   -1.39013    5.14665   0.270773    0.115357  -0.0929992 
N -0.196901  -2.1006     4.21603  -0.898952   -0.360065   3.11651   
C -0.421755  -3.5423     4.31749   0.166876    0.70802    0.638721  
C  0.102289  -1.55058    3.02873   0.114272    0.0745279 -1.98968   
C  0.93637   -0.435508   2.91311   0.168765    0.198836   0.0551891 
C  1.31361    0.0827164  1.69249   0.605553    0.37082    0.360326  
C  0.894183  -0.487658   0.498872 -0.760105   -0.26195   -0.293499  
C  1.22338    0.0185911 -0.81336  -0.110258   -0.307077  -0.0870876 
C  2.12686    0.980067  -1.08811  -0.217566    0.157691   0.00938045
C  2.42436    1.60491   -2.34689  -0.320491   -0.792382  -0.345209  
C  1.69634    1.28925   -3.51099   0.0382677   0.246127   0.681956  
C  2.0238     1.77691   -4.72832   0.182505   -0.0253993 -1.24988   
C  3.14967    2.56944   -4.87117   0.6594      0.262367   0.311321  
N  3.57033    3.02485   -6.16581   0.21957     0.545521  -0.179381  
O  2.95079    2.61442   -7.12992  -0.0712105  -0.144745   0.0426629 
O  4.49926    3.82278   -6.26444  -0.482544   -0.58173    0.488083  
C  3.88181    2.8974    -3.73107  -0.0835549   0.385994   0.0805496 
C  3.51591    2.46042   -2.46592   0.00545562  0.0596956 -1.16687   
C -0.0272759 -1.55983    0.615274  0.337435    0.0585702 -0.0967932 
C -0.373309  -2.11223    1.82152   0.0416065   0.120909  -0.0979605 
H -2.00587   -1.936      5.19487  -0.339315    0.0118081  0.124881  
H -1.30346   -0.397417   4.78287   0.226298    0.276824   0.0327328 
H -0.655344  -1.34576    6.15917   0.116193    0.0646744 -0.155814  
H -1.175     -3.87088    5.06317   0.45387     0.512969  -0.560402  
H -0.682967  -3.76768    3.33798  -0.781802   -1.55294   -1.29032   
H  0.514403  -4.01291    4.53442   0.6287     -0.398514   0.343651  
H  1.38133    0.0191851  3.78216  -0.261229   -0.0293098  0.304932  
H  2.00423    0.937851   1.70409  -0.387448   -0.467577  -0.123546  
H  0.688253  -0.493169  -1.61373   0.0874099   0.297433   0.0727065 
H  2.7271     1.37296   -0.297702  0.154175    0.162677   0.583503  
H  0.821052   0.706735  -3.44367  -0.695126   -0.648744   0.22165   
H  1.50085    1.51322   -5.63636  -0.251109   -0.0264766  0.108808  
H  4.70862    3.55534   -3.90606   0.428309    0.166262   0.240839  
H  4.07278    2.73994   -1.60264   0.332274    0.145248   0.31633   
H -0.478989  -1.99204   -0.263205  0.129579    0.0476135 -0.251949  
H -1.05492   -2.97424    1.83007   0.293424    0.606968  -0.153339  
36
Energy=-231.159803916 Properties=species:S:1:pos:R:3:forces:R:3
C  3.18204   -5.19986   -2.09686   -0.827709   0.318965   0.787251 
N  3.66961   -3.89084   -1.67221    2.27557   -1.5618    -1.07302  
C  4.69146   -3.40049   -2.59824   -0.447419   0.636397   0.960948 
C  2.85266   -3.00592   -1.07957   -1.27381    1.82037    0.606154 
C  2.38329   -3.18249    0.224639   0.0154633 -0.0123779 -0.190945 
C  1.6121    -2.23765    0.867548  -0.776404   0.983567   1.16646  
C  1.2674    -1.04079    0.255452   0.489511   3.01879   -2.97698  
C  0.510334   0.337247   0.344907  -0.878741  -2.01431    3.41267  
C  0.802255   1.65056    0.423494  -0.554848  -0.458275  -1.75338  
C -0.064534   2.82595    0.737117   0.341309  -1.4453     1.21472  
C  0.58521    3.71095    1.61994   -0.118304  -0.205396  -0.920601 
C -0.0832192  4.6314     2.34996   -0.37811    0.9549     0.859051 
C -1.46517    4.68425    2.29061   -0.0762361 -0.0602105 -0.317162 
N -2.19542    5.60941    3.11029   -0.117313   0.361865   0.664747 
O -3.35851    5.33341    3.34018   -0.0727301 -0.0181413 -0.198136 
O -1.64134    6.59758    3.58551    0.0295161 -0.933385  -0.681818 
C -2.12753    3.82014    1.41998   -0.118044   0.474463  -0.206112 
C -1.4479     2.91845    0.613442   0.179208   0.376954   0.723349 
C  1.663     -0.902129  -1.09971    0.857262  -0.816426  -0.27093  
C  2.4678    -1.81315   -1.73394   -0.0375804 -0.321132  -0.205547 
H  2.09765   -5.14059   -2.09201   -0.370848  -0.217413  -0.0882127
H  3.45625   -5.95996   -1.37562    0.276959  -0.334793   0.0565295
H  3.49609   -5.48846   -3.1047    -0.0241635  0.0517015  0.329375 
H  5.68007   -3.11588   -2.18226   -0.731557  -0.345373   0.182214 
H  4.73153   -4.21529   -3.24085    1.26768   -0.886623  -1.53287  
H  4.28356   -2.56819   -3.13287    0.243874   0.666063  -0.498554 
H  2.6732    -4.03933    0.809247  -0.0101574 -0.248571  -0.208109 
H  1.32406   -2.45019    1.90688    0.0890397  0.274015  -0.435471 
H -0.441391  -0.0484842  0.711361  -0.642746   0.926863   0.0907223
H  1.68152    2.01905   -0.0566295  1.09395   -0.131299   0.320176 
H  1.63705    3.71834    1.67973    1.00207   -0.31798    0.0918461
H  0.394844   5.29002    3.06075    0.241952   0.0297435 -0.120473 
H -3.19007    3.95019    1.38528   -0.417782  -0.257874  -0.196669 
H -1.9679     2.28217   -0.0634909 -0.304716  -0.298346  -0.214997 
H  1.34882   -0.0478245 -1.67766    0.0559295  0.112413   0.0403976
H  2.77475   -1.61354   -2.77011   -0.280077  -0.122044   0.583384 
36
Energy=-231.354214311 Properties=species:S:1:pos:R:3:forces:R:3
C  1.42177    2.04546    5.58871   0.967746    0.359697   -0.678925 
N  1.75084    0.84325    4.8276    1.00327    -0.00460508  3.20042  
C  1.29388   -0.336066   5.56297   0.741023    0.186121   -0.694879 
C  1.70111    0.857497   3.48632  -0.509113   -0.385917   -2.12288  
C  2.65811    1.51881    2.71221  -0.13214    -0.0454465   0.0934342
C  2.65922    1.46748    1.33447   0.438347    0.0476207  -1.60171  
C  1.70996    0.737754   0.632784 -3.27662    -3.00839    -0.322626 
C  1.11944    0.283094  -0.76016   3.64202     2.66672    -0.103942 
C  0.953014  -0.838631  -1.48833  -1.35964     1.94545     0.208402 
C  0.616286  -0.735291  -2.95088   0.998351   -1.28618     1.17682  
C -0.137688  -1.74149   -3.58639   0.137055    0.758657    0.868125 
C -0.0516598 -1.98662   -4.91283  -0.0947154  -0.427415   -1.28105  
C  0.849931  -1.27583   -5.68614  -0.0566116   0.292819    0.114396 
N  1.00382   -1.56929   -7.083     0.0443906  -0.508747   -0.596658 
O  2.0833    -1.30466   -7.5795    0.00408903  0.222297    0.0586874
O  0.0962584 -2.10493   -7.71446   0.393478    0.463725    0.990024 
C  1.60274   -0.27257   -5.07772  -0.288142    0.367135   -0.326516 
C  1.47303    0.0359465 -3.73108  -0.317976   -0.536991   -0.986891 
C  0.684082   0.144976   1.41277   0.363825   -0.070181    1.20068  
C  0.698121   0.150766   2.78378  -0.188094    0.148014    0.465752 
H  2.24586    2.73084    5.4139    0.0539501   0.480623    0.0428514
H  1.39656    1.85309    6.6543   -0.120833   -0.216738   -0.0141981
H  0.50177    2.53901    5.26058  -0.141743   -0.21876     0.033793 
H  1.80112   -0.555925   6.52513  -0.102274    0.602748   -0.68719  
H  0.289781  -0.0936061  5.67006  -2.26397    -0.453222    1.13489  
H  1.36878   -1.1911     4.92404   0.263093   -0.63793    -0.263831 
H  3.4838     2.03654    3.17067  -0.116553    0.140174    0.246543 
H  3.47639    1.98807    0.81526  -0.394556   -0.325473    0.079996 
H  1.16378    1.26137   -1.2396   -0.517721   -0.238434   -1.01056  
H  0.784692  -1.76579   -0.986883  0.2583     -0.542132   -0.0812775
H -0.850508  -2.29125   -3.039    -0.460098   -0.597714    0.773913 
H -0.592341  -2.78      -5.40859  -0.23997     0.00654516  0.160807 
H  2.2409     0.271969  -5.74356   0.416967    0.329464    0.0348251
H  2.03856    0.8214    -3.28753   0.362157    0.251573    0.112379 
H -0.146192  -0.353432   0.938627  0.0372429  -0.105537   -0.0331981
H -0.104952  -0.372773   3.32109   0.455465    0.340424   -0.190392 
36
Energy=-230.668683233 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0629836 -5.53176   0.836108  -1.02767    0.508461   -0.350281   
N  0.117294  -4.46799   1.82031    0.89908   -2.76969     0.257547   
C  1.00795   -4.91087   2.89376    0.468766   0.229528   -1.14803    
C  0.20341   -3.19138   1.41462    0.723883   2.28474    -0.531412   
C -0.906474  -2.48053   0.950633  -0.0141071  0.0324762   0.416205   
C -0.841092  -1.14584   0.611345  -0.500774   1.27684    -0.354126   
C  0.337882  -0.422796  0.726196   4.705     -1.05172    -2.64757    
C  1.00386    0.810369 -0.0216056 -3.61343    1.21456     0.989222   
C  1.86317    1.30077  -0.936641  -1.67006   -1.81189    -0.482822   
C  1.98457    2.62044  -1.60499    0.238746   0.586876    2.26943    
C  3.23272    3.20543  -1.31398   -0.545583  -0.526521   -0.64701    
C  3.48532    4.51803  -1.51451    0.49751    1.46351    -0.15457    
C  2.47576    5.35137  -1.96444   -0.662115  -0.447248    0.1459     
N  2.70565    6.76236  -2.09446   -0.397379   1.35174    -0.0642597  
O  3.51571    7.12588  -2.92721    0.0310363 -0.429204    0.263882   
O  2.06059    7.5507   -1.40762    0.310237  -1.0879     -0.385606   
C  1.23418    4.79189  -2.26257    0.34157    0.362323   -0.413836   
C  0.983105   3.4339   -2.12738    0.611602   0.189579    0.435961   
C  1.48508   -1.1656    1.10614   -0.395164  -0.646924    0.637156   
C  1.42329   -2.48055   1.48954   -0.0350604 -0.216411    0.328662   
H -1.1336    -5.7099    0.797535  -0.363218  -0.242304   -0.323588   
H  0.396935  -6.46115   1.14891    0.175405   0.0726611  -0.138436   
H  0.265745  -5.25435  -0.17019    0.150505  -0.00455709  0.117658   
H  2.0414    -4.50702   2.9101    -0.66805   -0.198244   -0.000443512
H  0.448808  -4.65185   3.72967   -0.323709   0.53805     2.11647    
H  1.04986   -5.97832   2.83272    0.294361  -0.53214     0.261073   
H -1.88222   -2.93489   0.912512   0.0452151 -0.306328   -0.0794361  
H -1.77682   -0.664028  0.294117   0.527611  -0.0874243  -0.00212538 
H  0.301374   1.4648    0.495201   0.381679   1.76399    -0.604794   
H  2.44838    0.62348  -1.5182     0.644521  -0.879865    0.0338926  
H  4.03432    2.6035   -0.989771   0.566031  -0.699191    0.532771   
H  4.42313    4.99024  -1.25942    0.19023   -0.251119   -0.0223052  
H  0.516296   5.48306  -2.65504   -0.558436  -0.0464026  -0.0878339  
H  0.0361945  3.01932  -2.3823    -0.468522  -0.0969813  -0.0414525  
H  2.45824   -0.701573  1.12103   -0.0175328  0.182475   -0.0316205  
H  2.34651   -2.97706   1.8195    -0.542176   0.274249   -0.294268   
36
Energy=-230.758599995 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8624    0.628655  -1.55104   -0.561696  -0.753714  -0.12865  
N  5.99769   1.02152   -0.442305   2.90641    1.73645   -0.74614  
C  6.18103   2.44752   -0.172131   0.0101914 -0.847266  -0.863384 
C  4.77853   0.480952  -0.290159  -2.15506   -0.304888   0.0234599
C  4.59612  -0.843448   0.116204  -0.0188212  0.14036    0.0743386
C  3.34818  -1.37901    0.354142  -1.29699   -1.08089    0.486046 
C  2.19319  -0.622087   0.216226  -2.75647    4.61762   -2.13759  
C  0.59104  -0.56697    0.0585971  1.10465   -4.47091    2.04803  
C -0.529048  0.177214   0.146848   1.94437    0.724851  -0.969635 
C -1.94796  -0.108255   0.288523   0.129336  -2.089      0.550902 
C -2.26628  -0.69017    1.53144    0.153703   0.511249  -0.494448 
C -3.4901   -1.19349    1.80685   -1.08888   -0.706399   0.518405 
C -4.4658   -1.2042     0.825011   0.0943056  0.218455  -0.119427 
N -5.74785  -1.79753    1.08068   -0.390562  -0.593638   0.203192 
O -6.48239  -1.94566    0.121349  -0.0317271  0.147815  -0.0479831
O -6.04725  -2.1759     2.21052    0.683005   0.557738  -0.714682 
C -4.17285  -0.629338  -0.410765  -0.337947   0.319614   0.183366 
C -2.9432   -0.0467286 -0.682697  -0.17602   -0.389998   0.62798  
C  2.37084   0.692276  -0.286844   1.66536    0.601664   0.223908 
C  3.60791   1.25      -0.483076   0.379018   0.330608  -0.175603 
H  6.20979   0.277028  -2.3447     0.0116539 -0.134291  -0.500177 
H  7.48699  -0.209196  -1.26641    0.379767  -0.0976926  0.0945974
H  7.46803   1.44608   -1.95439   -0.17617   -0.163863   0.42656  
H  6.06179   3.13905   -1.03175   -0.135237  -0.43471    0.299339 
H  5.4856    2.60226    0.583451  -1.22444    1.12088    1.33205  
H  7.16089   2.56745    0.240684   0.723426   0.154108   0.117165 
H  5.4374   -1.47966    0.334067   0.206461   0.067153  -0.206451 
H  3.30949  -2.41885    0.708549  -0.141358   0.443061  -0.144853 
H  0.544943 -1.6558     0.0930176 -1.79587   -0.421155  -0.0239711
H -0.469979  1.23018   -0.0180119  0.57295    1.04728    0.155467 
H -1.55978  -0.683711   2.31298    0.900548  -0.0754108  0.513808 
H -3.73885  -1.67871    2.73971    0.148123   0.141672   0.17118  
H -4.9884   -0.624827  -1.10501   -0.054261   0.0844213 -0.520038 
H -2.74422   0.409205  -1.62399    0.0286468  0.115809  -0.484184 
H  1.51822   1.31038   -0.518272   0.166416   0.0530555  0.10165  
H  3.66745   2.29184   -0.827688   0.133164  -0.570027   0.125768 
36
Energy=-232.470723622 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72858   1.01146   0.837163  -0.0220343 -0.250376    -1.13271   
N  6.02634  -0.263177  0.958825   2.788      0.0225448   -0.0323197 
C  6.58505  -1.03534   2.06876   -0.441393  -0.226806    -0.96752   
C  4.71171  -0.324208  0.694716  -2.22411   -0.400322     0.235038  
C  4.20866  -0.244866 -0.606469   0.137908  -0.283482    -0.157892  
C  2.86753  -0.390069 -0.891202  -0.129214  -0.000699032 -0.689145  
C  1.93493  -0.639844  0.105707  -0.302319   2.75893      0.913944  
C  0.464447 -0.386961 -0.0289966  0.581536  -1.95986     -0.753581  
C -0.334299  0.52461  -0.618267   1.45476   -1.89995      0.71246   
C -1.76662   0.330198 -0.713151  -0.318799   0.537184    -0.471224  
C -2.44518  -0.833117 -1.12673    1.15174    0.484524     0.736354  
C -3.77192  -0.848493 -1.3845    -1.26483   -0.17035     -0.402858  
C -4.50118   0.325391 -1.30526    0.146491   0.169514     0.314664  
N -5.89684   0.343083 -1.64117   -0.677603  -0.263238    -0.355885  
O -6.32469   1.36989  -2.13557    0.0991791  0.145287     0.185231  
O -6.59476  -0.654062 -1.47399    1.04217    0.523783     0.0811491 
C -3.84979   1.48714  -0.893603  -0.384322   0.0689712    0.260166  
C -2.50327   1.50112  -0.558755  -1.30614   -0.494857    -0.650453  
C  2.43073  -0.626179  1.43469   -0.302966  -0.480386    -0.416975  
C  3.76687  -0.528665  1.72645    0.272849  -0.144162    -0.0122166 
H  7.31387   0.933315 -0.0742952  0.324091   0.35243     -0.317929  
H  7.43059   1.17357   1.64589   -0.14028    0.0355715    0.265632  
H  6.05515   1.8673    0.729105  -0.0299846 -0.214081     0.177148  
H  7.62973  -1.39234   1.95665   -0.661481   0.530995    -0.353914  
H  6.46287  -0.34654   2.83629    0.540342   0.702033     2.40786   
H  5.94743  -1.87273   2.26152   -0.216698  -0.707096    -0.00807852
H  4.8672   -0.141659 -1.45243    0.303763   0.194429     0.112715  
H  2.57391  -0.350934 -1.94979   -0.0699583  0.0159937    0.590448  
H  0.070946 -1.35039   0.296312  -0.98231    0.385622     0.313664  
H  0.100281  1.40301  -1.04131   -0.0281878  0.520743     0.00328565
H -1.93236  -1.75192  -1.17958    0.752992  -0.73989     -0.201763  
H -4.29976  -1.72143  -1.74075    0.173149  -0.199081     0.13598   
H -4.48365   2.34579  -0.803798   0.0301662  0.526153     0.0592658 
H -2.02688   2.39218  -0.223253   0.10999    0.421238     0.0944031 
H  1.75671  -0.711357  2.27196   -0.28189   -0.0371908   -0.0646203 
H  4.0812   -0.575682  2.77845   -0.124591   0.0758867   -0.61032   
36
Energy=-232.782274998 Properties=species:S:1:pos:R:3:forces:R:3
C  2.48806  -0.644351   5.62238   0.177063   0.50089     0.0484831 
N  2.74039   0.413503   4.64901   0.250619   0.482914    1.22028   
C  3.97504   1.15025    4.92423  -0.281623  -0.770947   -1.07984   
C  2.39108   0.227527   3.36639  -0.109476  -0.283844   -2.27558   
C  1.05634   0.202708   2.95373  -0.189262   0.0331595  -0.022526  
C  0.693833  0.0952893  1.6279   -0.698932   0.296588    0.022175  
C  1.64268   0.0196004  0.617981  0.787165  -0.708123    0.216263  
C  1.35697  -0.0918466 -0.794161 -0.210386   0.189052   -0.695933  
C  0.161089  0.13502   -1.37261   0.449721   1.79389    -0.550807  
C -0.235339  0.298105  -2.7997    0.671996  -2.05964     0.587615  
C -1.32674  -0.536557  -3.1111    0.208743   0.904902    0.20124   
C -1.6586   -0.856323  -4.38175  -0.57475   -0.473021   -1.26832   
C -0.874155 -0.408261  -5.43055   0.684473   0.196548    0.201153  
N -1.16082  -0.815517  -6.77687   0.327374  -0.110389   -1.1311    
O -2.28472  -0.613424  -7.19856   0.0293897 -0.115549    0.441821  
O -0.271638 -1.30805   -7.46686  -0.371922   0.475543    0.92752   
C  0.208156  0.422553  -5.14459  -0.372896   0.175582   -0.362203  
C  0.517723  0.814902  -3.85011  -0.412126  -0.641807   -0.153702  
C  2.99434  -0.0506996  1.04253  -0.351057   0.174227   -0.243035  
C  3.36865   0.101065   2.35279   0.0295356  0.0128949   0.177258  
H  3.39474  -0.766813   6.2075    0.0866962 -0.144688    0.258929  
H  2.29814  -1.59462    5.13859  -0.28232   -0.0806734  -0.176531  
H  1.6774   -0.390059   6.31218  -0.0456242 -0.00798533 -0.184222  
H  4.29238   1.94033    4.21258  -0.771139  -0.591227    0.355862  
H  3.75089   1.51188    5.87157   0.207486   1.3389      1.72714   
H  4.75741   0.426016   5.01535   1.09272   -0.32592    -0.00836297
H  0.25348   0.344391   3.65753   0.106457  -0.170382    0.344575  
H -0.381018  0.124139   1.39938   0.597808  -0.0548575  -0.017721  
H  2.22464  -0.37258   -1.39181  -0.28508    0.0577422  -0.0727872 
H -0.636157  0.53163   -0.783962 -0.452801  -0.249499    0.76894   
H -1.96183  -0.881916  -2.3447   -0.335702  -0.429597    0.889467  
H -2.46715  -1.52655   -4.63588  -0.17689    0.042859    0.238398  
H  0.739751  0.774462  -6.00522   0.489359   0.255472   -0.0699455 
H  1.33373   1.4693    -3.65164   0.420067   0.226369    0.0180901 
H  3.78551  -0.212077   0.327979 -0.0569136  0.0648401  -0.284856  
H  4.4393    0.0850318  2.60009  -0.637778  -0.00422877 -0.0477403 
36
Energy=-231.162905359 Properties=species:S:1:pos:R:3:forces:R:3
C -0.769013  -3.40305    4.22488    0.806611  -0.0241293 -0.718108  
N -1.46943   -2.43922    3.38112   -1.06711   -0.839744   3.02226   
C -2.33003   -1.59309    4.20845    1.22066   -0.235897   0.029692  
C -0.870303  -1.88933    2.31323    1.01225    1.42401   -1.4992    
C -0.603898  -2.61784    1.15101   -0.408164   0.0909022 -0.0564244 
C -0.0648791 -2.03847    0.0220387  0.343221   0.0280304 -1.26408   
C  0.232814  -0.683955  -0.0292675  3.72026    2.28439    3.09286   
C  1.30329    0.213075  -0.77997   -2.20944   -2.50539   -2.08519   
C  2.49271    0.846551  -0.793629  -2.62817   -2.18833    0.150545  
C  2.93868    1.50781   -2.01483    1.07198    0.48006    0.160346  
C  3.28945    0.920122  -3.24624   -1.00882   -0.0841579  1.34833   
C  3.95211    1.59506   -4.21178    0.785778   0.665395  -1.09775   
C  4.3663     2.8955    -3.9807    -0.504246   0.168498   0.446658  
N  5.13167    3.60927   -4.96337    0.533981   0.338652  -1.03045   
O  6.21317    4.03724   -4.60419   -0.258533   0.0452845  0.236871  
O  4.71757    3.73308   -6.11338   -0.10167   -0.46145    1.20719   
C  4.02573    3.49737   -2.77025   -0.0345744  0.383782  -0.436569  
C  3.28535    2.83853   -1.79906    0.807266   0.0572897 -1.23281   
C  0.0514715  0.0359211  1.17948   -0.753339  -0.419908   0.263721  
C -0.525857  -0.518219   2.29282   -0.435352  -0.0316338  0.25902   
H  0.290748  -3.27616    4.02429    0.457816  -0.1786     0.180059  
H -1.02231   -4.41562    3.93563   -0.238324  -0.312808   0.0954378 
H -0.925886  -3.25409    5.29766   -0.135822   0.0131961 -0.39585   
H -1.87384   -0.689743   4.66369   -0.128591  -0.452599  -0.269018  
H -3.09831   -1.37872    3.54342   -1.66182    1.15175   -0.822034  
H -2.7196    -2.21795    4.98479   -0.287787  -0.201245   0.499941  
H -0.883296  -3.65466    1.06775    0.0407633 -0.134959   0.298344  
H  0.0716115 -2.68588   -0.855789   0.127331   0.401588   0.340957  
H  0.704529   0.124941  -1.68693    0.854515   1.14437   -1.19661   
H  3.11467    0.807006   0.0729733  0.370295   0.392666   0.264317  
H  2.97553   -0.0601449 -3.47099   -0.222279  -1.05292    0.0998183 
H  4.26366    1.14793   -5.14482   -0.252719  -0.223924  -0.00643053
H  4.33177    4.51968   -2.67892    0.0377162  0.379057   0.402131  
H  3.01341    3.32122   -0.889913  -0.0159234  0.266601   0.359681  
H  0.35385    1.06825    1.25317    0.0586584  0.0692667 -0.173876  
H -0.679876   0.115639   3.17726    0.103583  -0.437092  -0.473766  
36
Energy=-231.79478944 Properties=species:S:1:pos:R:3:forces:R:3
C  5.8563      -3.38768    1.41628    0.236366   0.423326    0.277472 
N  5.55177     -2.01677    1.01852    2.40881   -0.331586    1.12862  
C  6.5873      -1.47008    0.141147  -0.842489   0.456886    0.701164 
C  4.2717      -1.65332    0.842308  -2.03555    0.899353   -0.744899 
C  3.38339     -1.51178    1.91156    0.161865  -0.133787   -0.104881 
C  2.09183     -1.05899    1.7453    -1.27491    0.715346    0.221014 
C  1.60117     -0.701278   0.497398   0.637889   0.867991   -2.53629  
C  0.398884    -0.0609111 -0.197562  -0.641009  -0.658515    2.94007  
C  0.000618981  1.22168   -0.309521  -0.3768    -1.60937    -1.82819  
C -1.35977      1.55705   -0.862555   1.2014     0.738567    1.46873  
C -1.59004      2.83953   -1.39828    0.636523  -1.0864      0.0832768
C -2.81925      3.40002   -1.44104   -1.35921    0.760946   -0.122914 
C -3.89852      2.73286   -0.887701   0.316426  -0.771695   -0.0830724
N -5.20108      3.33546   -0.855418  -1.15923    0.742362   -0.259273 
O -5.58788      3.73735    0.226561   0.206819  -0.301301   -0.0520835
O -5.85822      3.46534   -1.88529    1.08373   -0.383266    0.685567 
C -3.69321      1.46055   -0.356192  -0.416169  -0.020184   -0.46659  
C -2.44955      0.845278  -0.369299  -0.583409   0.862887   -0.291537 
C  2.47007     -0.934142  -0.599407   0.466281  -0.081997    0.393752 
C  3.7702      -1.34006   -0.441976   0.218564  -0.34105     0.0229652
H  6.80274     -3.65179    0.953751   0.168984  -0.224477    0.184348 
H  5.12004     -4.08879    1.04278   -0.389745  -0.11317     0.0925104
H  5.97466     -3.48803    2.49959   -0.179118  -0.00178934 -0.0701744
H  7.475       -1.0126     0.624956  -0.679426  -0.47172     0.147467 
H  6.80845     -2.32372   -0.407373   1.49368   -1.02855    -1.67914  
H  6.13775     -0.754022  -0.514664  -0.0178342  0.693634   -0.217161 
H  3.70234     -1.68105    2.92625    0.206028  -0.275612   -0.0166139
H  1.48156     -0.943866   2.65232    0.151192   0.0574699  -0.521999 
H -0.304705    -0.881169  -0.342464  -0.239902   0.335129   -0.40967  
H  0.732356     1.9986    -0.29031    0.0486241  0.44865     0.363892 
H -0.800452     3.37246   -1.84831    0.948663   0.461256   -0.162626 
H -3.00685      4.39758   -1.81147    0.261601   0.00797251 -0.224095 
H -4.57918      0.980798   0.0071346 -0.0865526 -0.4661      0.318106 
H -2.31514     -0.136733   0.0193995 -0.0580104 -0.335038    0.301046 
H  2.12998     -0.778356  -1.61067   -0.171949   0.192      -0.0468341
H  4.39932     -1.45138   -1.33615   -0.342123  -0.0281654   0.508046 
36
Energy=-230.78783335 Properties=species:S:1:pos:R:3:forces:R:3
C  6.2922   -2.07164   -2.03393    0.0438706 -0.240052    0.400226  
N  5.82529  -1.50907   -0.770671   2.26649   -0.527517   -0.0134312 
C  6.7386   -0.492458  -0.246813  -1.10497   -0.354947    0.425039  
C  4.50692  -1.36889   -0.56099   -2.04307    0.82225     0.539143  
C  3.66482  -2.46445   -0.353523  -0.0815993  0.0826708   0.12695   
C  2.32622  -2.32257   -0.0555194 -1.58889   -0.425711    0.417149  
C  1.73742  -1.07223    0.0706    -0.206416   5.75878    -1.4852    
C  0.389929 -0.18395    0.0766982 -0.31644   -5.46246     0.994486  
C -0.194026  1.01178    0.289816   1.31054   -1.48292    -0.220246  
C -1.57064   1.18731    0.677689  -0.257034   0.0335014  -0.821383  
C -2.61934   0.290827   0.392504   0.981748   0.0845148   0.382401  
C -3.9146    0.582282   0.646027  -1.23202    0.0731437  -0.0955976 
C -4.25356   1.82697    1.148      0.243792   0.710279    0.0907832 
N -5.6285    2.19257    1.33855   -0.320569   0.415385    0.413345  
O -6.46626   1.32544    1.17109    0.105785  -0.0878091  -0.128484  
O -5.91587   3.33387    1.69094    0.604276  -0.62996    -0.294301  
C -3.23058   2.72748    1.44129   -0.0345446  0.0172482   0.428827  
C -1.89226   2.41424    1.25105   -1.33712   -0.0489527  -0.148862  
C  2.56835   0.0367296 -0.232634   1.80987   -0.317685    0.0952594 
C  3.91012  -0.089415  -0.484911   0.303683   0.0627558  -0.0895232 
H  7.20778  -1.55044   -2.29757    0.131084  -0.272834   -0.360596  
H  5.58889  -1.89315   -2.83806   -0.35291   -0.163745   -0.108865  
H  6.52666  -3.13742   -1.95152   -0.18434    0.0255153  -0.0182069 
H  7.16896  -0.649318   0.763913  -0.469241  -0.377043   -0.609999  
H  7.44761  -0.505801  -1.00549    2.07218    0.709861   -0.414906  
H  6.23572   0.451718  -0.270802   0.0506862  0.750521    0.337528  
H  4.05143  -3.46965   -0.344006   0.213439  -0.00197234 -0.215453  
H  1.7547   -3.24319    0.129364   0.103723   0.469303   -0.0634675 
H -0.200001 -1.10074    0.0585296 -1.7498     0.557501    0.259438  
H  0.38356   1.9021     0.175259   0.265706   0.565753    0.410584  
H -2.40373  -0.67445    0.0295453  0.398586  -0.783155   -0.534685  
H -4.73365  -0.0769483  0.396779   0.143579  -0.232618    0.0209574 
H -3.55932   3.64995    1.87499    0.178591   0.478004    0.0993621 
H -1.12223   3.10502    1.50277    0.248728   0.382035    0.105269  
H  2.16234   1.0353    -0.256975   0.17406   -0.0785653   0.0849294 
H  4.50063   0.820266  -0.662401  -0.371439  -0.511073   -0.00846876
36
Energy=-233.912427366 Properties=species:S:1:pos:R:3:forces:R:3
C  5.52971   1.64588    3.34113   -0.139204     0.595299   0.171745  
N  5.5258    1.02591    2.04742    0.695601     0.209001   0.236608  
C  6.8048    0.764523   1.44245    0.410006    -0.0358734  0.814515  
C  4.38043   0.700916   1.39679   -0.71219      0.192534  -0.370112  
C  3.2541    1.54887    1.44192    0.204866     0.135729   0.371626  
C  2.09878   1.21491    0.797386  -0.327062    -0.634664  -0.204935  
C  1.97598   0.0340306  0.0272892  0.561632     0.333532   0.446585  
C  0.745898 -0.368715  -0.584388   0.693664     0.179888  -0.0570282 
C -0.471491  0.130923  -0.379271  -0.905931     0.277863  -0.287178  
C -1.64736  -0.317445  -1.10648   -0.19421      0.0312692  0.512234  
C -1.61432  -1.25615   -2.14183    0.134678    -0.11988   -0.633648  
C -2.76403  -1.66202   -2.78801   -0.0228648   -0.327896   0.0225567 
C -3.99875  -1.17246   -2.35281   -0.11886     -0.330968  -0.235388  
N -5.19945  -1.65027   -2.96455   -0.0145126   -0.431042  -0.566093  
O -5.11213  -2.39672   -3.94087   -0.000978283  0.602651   0.775092  
O -6.25321  -1.29416   -2.46889   -0.0384674   -0.0836891 -0.157531  
C -4.09476  -0.262082  -1.30721    0.4864       0.224288   0.0660203 
C -2.90609   0.152475  -0.715435  -0.97101      0.106281  -0.138439  
C  3.13052  -0.764635  -0.0962093 -0.627627     0.378167   0.47069   
C  4.2703   -0.450147   0.609919   0.234712    -0.498914  -0.438505  
H  5.98086   1.02782    4.11904    0.337305    -0.268017  -0.173725  
H  4.50585   1.79298    3.66881   -0.136449     0.154146  -0.0389698 
H  6.05135   2.62714    3.35247   -0.206644    -0.413848  -0.155072  
H  7.26254  -0.143779   1.84183    0.127967    -0.143019   0.137725  
H  6.7009    0.632289   0.38607   -0.0982469    0.0850608 -0.611518  
H  7.50143   1.59753    1.65164   -0.349595    -0.223136  -0.126292  
H  3.29986   2.4845     2.00351    0.0101597   -0.351199  -0.191955  
H  1.23699   1.84604    0.902888  -0.112924     0.223596  -0.0733242 
H  0.855409 -1.14623   -1.30216    0.124741    -0.573607  -0.341905  
H -0.629015  0.927494   0.335537  -0.0822639   -0.0904356  0.00218873
H -0.654378 -1.61556   -2.49431   -0.216423    -0.0836531  0.0231607 
H -2.76628  -2.41302   -3.59163    0.123087     0.515716   0.424327  
H -5.08011   0.113891  -1.00643    0.606259    -0.197356  -0.0804084 
H -3.01014   0.879665   0.0651375  0.257937     0.194158   0.317908  
H  3.06623  -1.69352   -0.644684   0.0984305    0.0653546 -0.0524166 
H  5.07351  -1.17494    0.53619    0.16802      0.302663   0.141459  
36
Energy=-233.060812863 Properties=species:S:1:pos:R:3:forces:R:3
C  3.48417   -5.21711   -0.896134  -0.168314  -0.25265   -0.433302 
N  3.33984   -4.35564    0.242179   0.0430853 -0.252721   0.0153454
C  3.81488   -4.84428    1.50947    0.968873   0.680732  -0.190718 
C  2.75992   -3.13346    0.138284  -0.823847   0.713518  -0.0531144
C  1.63977   -2.92972   -0.69444    0.360911  -0.52038    0.101315 
C  1.06511   -1.69738   -0.807572  -0.0819321  1.71472    0.261676 
C  1.52916   -0.576218  -0.0793809  1.66524   -0.740202   0.483572 
C  1.25512    0.853899  -0.20433   -2.19111   -0.0375339 -0.438734 
C  0.0971814  1.32829    0.251614  -2.15084    0.308366   0.598916 
C -0.588819   2.62716    0.0749296  2.20428    0.634749  -0.505572 
C -1.36895    3.33455    0.994277  -0.478267  -0.564311   0.176799 
C -1.72646    4.64993    0.779604   0.0814057  0.367838   0.0792845
C -1.24183    5.31126   -0.352384   0.0778384  0.119021  -0.0410539
N -1.53397    6.69828   -0.539687  -0.317771   0.594825  -0.576261 
O -1.54956    7.1533    -1.68455    0.17383   -0.551095   1.00985  
O -1.77117    7.3533     0.459113  -0.0023411 -0.0148186 -0.170093 
C -0.435995   4.66762   -1.28385   -0.306882  -0.434544  -0.0768523
C -0.138521   3.32927   -1.04864   -0.140858   1.11794   -0.680173 
C  2.58695   -0.801347   0.824206  -0.166473  -0.392647  -0.961436 
C  3.19907   -2.03364    0.882462   0.27564    0.138488   0.574172 
H  2.98994   -6.18156   -0.768605  -0.356128  -0.0781457  0.157132 
H  4.53488   -5.46193   -1.01182    0.453249   0.0574763 -0.195141 
H  3.11438   -4.77776   -1.84762    0.280963  -0.0334863  0.824038 
H  3.69569   -4.08999    2.29107   -0.0792593 -0.0486039 -0.231633 
H  3.26908   -5.71157    1.81626   -0.323606  -0.753971   0.091802 
H  4.89365   -5.07967    1.44796   -0.262575  -0.103264   0.0607516
H  1.22567   -3.76521   -1.2631     0.178933   0.326104   0.205746 
H  0.255584  -1.55657   -1.49821   -0.270746   0.0741401 -0.159878 
H  1.89041    1.514     -0.745062   0.719755   0.0610281 -0.213722 
H -0.577076   0.695324   0.812885   0.228117  -0.607793   0.157409 
H -1.76425    2.81316    1.85844    0.151902   0.0793795  0.0345422
H -2.32264    5.23336    1.49652    0.281841  -0.488856  -0.387873 
H -0.0905291  5.21446   -2.16949   -0.119714  -0.341859   0.494037 
H  0.456677   2.85134   -1.80114    0.188536  -0.332486  -0.0276238
H  2.99402    0.0374807  1.37051   -0.0273932 -0.10341    0.0702916
H  4.06837   -2.08699    1.5285    -0.0663429 -0.335553  -0.0534999
36
Energy=-233.041282956 Properties=species:S:1:pos:R:3:forces:R:3
C  3.52064    5.0334   -1.64395     0.524107   0.0974447 -0.0253121 
N  2.21369    4.66472  -1.18045     0.0269944  0.235261  -0.617151  
C  1.17789    5.66213  -1.23175    -0.240438  -0.23303   -1.13553   
C  1.95872    3.42303  -0.696697   -0.0437418 -0.616151   0.679781  
C  2.89932    2.75161   0.1121      0.213562   0.475616  -0.110897  
C  2.64688    1.49792   0.587739   -0.579804  -0.689904   0.00139954
C  1.43006    0.822244  0.331938    0.443176  -1.01338   -1.70136   
C  1.38995   -0.661737  0.432117   -0.399304   1.78557    1.4102    
C  0.529011  -1.53757  -0.0831039  -2.5751    -0.687823  -0.794022  
C  0.120228  -2.87602   0.405203    2.62116    0.295023   0.12163   
C -0.883995  -3.75844  -0.00355475 -0.532648   0.560231  -0.195745  
C -0.941787  -5.05573   0.463141    0.0690118 -0.23037   -0.0894213 
C  0.0658707 -5.5189    1.31386     0.123359  -0.299622   0.00123418
N  0.0632208 -6.88616   1.73201     0.218222  -0.289679   0.530202  
O  0.889724  -7.25502   2.56798    -0.625406   0.389154  -0.744062  
O -0.782332  -7.61192   1.24085     0.0926821 -0.152487   0.0879278 
C  1.10642   -4.69587   1.72758    -0.140629   0.581744   0.0933344 
C  1.09883   -3.38321   1.26732     0.253947  -1.50958    1.06889   
C  0.452787   1.5308   -0.395356    0.748774  -0.394516  -0.100973  
C  0.743246   2.76917  -0.92328    -0.756723  -0.0976812  0.141438  
H  4.187      5.3629   -0.845139    0.117465  -0.0892784  0.319072  
H  3.41912    5.89958  -2.2895     -0.0315425  0.0227209 -0.318479  
H  4.04641    4.23109  -2.20516    -0.552907   0.271214   0.359297  
H  0.190389   5.20171  -1.31488     0.164478   0.0383678  0.025534  
H  1.17871    6.25886  -0.34398     0.100697   0.580733   0.624036  
H  1.31053    6.30731  -2.12006    -0.0327866 -0.176504   0.384099  
H  3.84688    3.23495   0.3599     -0.34487   -0.158104  -0.185538  
H  3.40688    0.984716  1.14555     0.201856  -0.142987   0.171467  
H  2.00392   -0.977506  1.24147     0.584992  -0.247685   0.470413  
H -0.110004  -1.26281  -0.911631   -0.0725263  0.522165  -0.155659  
H -1.67796   -3.39044  -0.643161    0.108321  -0.0659122 -0.0950888 
H -1.70997   -5.77435   0.14177     0.357831   0.575497   0.185646  
H  1.86849   -5.08986   2.41077    -0.361355   0.248628  -0.437012  
H  1.89504   -2.76406   1.63014     0.118299   0.0980175 -0.0918503 
H -0.474745   1.03484  -0.643329    0.0132383  0.111595   0.0409212 
H -0.0293244  3.19457  -1.55421     0.187616   0.205715   0.0815777 
36
Energy=-233.210885182 Properties=species:S:1:pos:R:3:forces:R:3
C  2.34168    5.29159   -2.24118     0.480961    0.401487   0.303141  
N  1.19017    4.445     -2.11552    -0.136824    0.514564  -0.2764    
C -0.0364445  4.88477   -2.72565     0.225241    0.746316  -0.0321616 
C  1.23654    3.27078   -1.43738     0.0181779  -0.494816   0.771912  
C  1.98348    3.14876   -0.247059   -0.0757944   0.386628  -0.187584  
C  2.03932    1.96393    0.42731    -0.0164967  -1.34903   -0.062184  
C  1.33259    0.815221  -0.00118355  0.563371   -0.701938  -1.55949   
C  1.63855   -0.60858    0.315326   -0.75312     2.07421    1.36073   
C  0.67952   -1.5067     0.533012    0.275383   -0.113176   0.643821  
C  0.95063   -2.74324    1.25713    -0.608995   -0.979421  -0.786934  
C  1.74199   -2.92443    2.39517     0.594792    0.41096   -0.131048  
C  1.92873   -4.17127    2.95608    -0.176032   -0.129351   0.316044  
C  1.25722   -5.27001    2.41251     0.1211     -0.0201701  0.364321  
N  1.38262   -6.54969    3.03771     0.419218   -0.253094   0.60868   
O  2.10735   -6.65857    4.02813    -0.579552    0.160271  -0.848319  
O  0.746296  -7.46763    2.55253     0.135563   -0.0241995  0.156293  
C  0.432193  -5.14374    1.30136     0.0872064   0.368436  -0.205675  
C  0.309477  -3.87571    0.742755   -0.246294   -1.15558    0.230856  
C  0.510735   0.96389   -1.13632     0.623975    0.373368   0.336201  
C  0.512334   2.14539   -1.84392    -0.634787   -0.283969  -0.149158  
H  2.08445    6.34077   -2.39527    -0.328236   -0.0236513  0.271606  
H  2.88769    5.01013   -3.13559     0.429787   -0.220297  -0.258121  
H  3.03301    5.24335   -1.37236    -0.529258   -0.0798889 -0.55457   
H  0.142619   5.42001   -3.66133     0.164964   -0.0383493  0.00023686
H -0.667291   4.0506    -2.95019    -0.406008   -0.320904   0.0238109 
H -0.561659   5.58329   -2.04803     0.0121438  -0.193929  -0.140344  
H  2.53114    4.00989    0.142059   -0.230039   -0.367829  -0.118281  
H  2.66781    1.88155    1.29354     0.144035   -0.0392115  0.265582  
H  2.62747   -0.843565   0.629239    0.651356    0.0372246  0.170819  
H -0.339124  -1.31377    0.224089    0.0304297  -0.137547   0.100322  
H  2.28148   -2.07597    2.8001     -0.144447   -0.0284575  0.0418671 
H  2.53034   -4.33669    3.8619     -0.269391    0.208941  -0.594384  
H -0.0631012 -6.03244    0.891918    0.230583    0.552821   0.188479  
H -0.306468  -3.8164    -0.13247    -0.162902    0.313136  -0.251789  
H -0.0151789  0.0998193 -1.51656     0.00623754  0.141003  -0.0502825 
H -0.0684456  2.13563   -2.75961     0.0836523   0.265439   0.0520051 
36
Energy=-233.687493365 Properties=species:S:1:pos:R:3:forces:R:3
C  5.50804  -3.12804  -2.09352     0.376275   -0.30789      0.476171  
N  4.84675  -1.95092  -2.57883     0.50741     0.101749    -0.333265  
C  5.33657  -1.359    -3.79534     0.604773   -0.586738    -0.0526149 
C  3.80208  -1.39241  -1.91735    -0.337052    0.461173     0.724726  
C  3.78023  -1.33863  -0.507986    0.260548   -0.284487    -0.198805  
C  2.72337  -0.787817  0.156347   -1.07121     0.528462     0.0348569 
C  1.6205   -0.213946 -0.519645    0.334533   -0.333102    -1.11464   
C  0.394728  0.301262  0.0322206   0.78436     0.000722848  0.77208   
C  0.336904  0.838462  1.24952    -0.342269    0.744348     0.838518  
C -0.86045   1.41051   1.8443     -0.216299   -0.42641      0.307234  
C -1.95757   1.83308   1.08802    -0.218992    0.408291    -0.361588  
C -3.10271   2.32092   1.68367    -0.329082   -0.113351    -0.0355042 
C -3.19346   2.3311    3.0784     -0.25436    -0.177136     0.209089  
N -4.40943   2.75149   3.70207    -0.209004    0.130986     0.611083  
O -4.59261   2.48699   4.8914      0.273359    0.163315    -1.02649   
O -5.19701   3.37202   3.01102    -0.11933    -0.0703449    0.126289  
C -2.14661   1.89294   3.88051     0.405418   -0.0154631   -0.320525  
C -0.995256  1.45175   3.23652    -0.325706    0.34521      0.750381  
C  1.68698  -0.181865 -1.92699     0.17248    -0.809835     0.594877  
C  2.72784  -0.796973 -2.58646    -0.299379    0.361574    -0.51699   
H  6.51387  -3.24943  -2.4988      0.0475851   0.433297     0.00756189
H  4.96698  -4.0027   -2.43925    -0.312336   -0.421038     0.0793787 
H  5.58848  -3.17421  -0.986043   -0.124766    0.115734    -0.724339  
H  5.38294  -2.08486  -4.61083    -0.0180023  -0.158045    -0.0327564 
H  4.69557  -0.563225 -4.1117     -0.188047    0.49553     -0.0304945 
H  6.36331  -0.977963 -3.64177    -0.276055   -0.0113749   -0.0231475 
H  4.61573  -1.74687   0.0648811  -0.377965    0.149525    -0.19992   
H  2.70286  -0.819496  1.22906     0.0169576   0.0329448    0.279155  
H -0.502455  0.249305 -0.537065   -0.269826   -0.0851176   -0.571881  
H  1.22554   0.918805  1.86121     0.00964607 -0.155529     0.0132409 
H -1.87596   1.84781   0.00727129 -0.0938156  -0.0494102    0.128566  
H -3.98586   2.64102   1.1115      0.620817   -0.122681     0.23891   
H -2.24788   1.93384   4.97176     0.117312   -0.107348    -0.618099  
H -0.193601  1.15194   3.8818      0.410268   -0.209893    -0.0396154 
H  0.847257  0.213924 -2.48017     0.133188    0.0556816   -0.0437187 
H  2.64405  -0.812902 -3.66748     0.308565   -0.0833508    0.0522782 
36
Energy=-232.693055681 Properties=species:S:1:pos:R:3:forces:R:3
C  3.95272   0.719956   4.90638   0.227574  -0.342426   0.286443 
N  3.06549   1.61888    4.22546   0.806361   0.264149   0.486825 
C  2.89741   2.9393     4.77185   1.02008    0.38536   -0.389125 
C  2.39606   1.24151    3.1073   -0.84326   -0.437075  -0.70887  
C  1.85298  -0.0549159  2.98895   0.3452     0.195282   0.622471 
C  1.19071  -0.437191   1.85892  -0.137232   0.449061  -0.834854 
C  0.981064  0.44249    0.770422  1.96656   -0.336823   1.06304  
C  0.52989  -0.187456  -0.464314 -0.842189   0.532845  -1.13975  
C  1.12068  -0.648923  -1.56511   1.18873   -0.0377831  0.627091 
C  0.557555 -1.14032   -2.82807  -1.86548    0.273745  -0.152369 
C  0.16796  -2.4656    -3.04268   0.560211  -0.183386   0.14358  
C -0.54857  -2.83736   -4.16183  -0.434816  -0.0462974 -0.490316 
C -0.951695 -1.85426   -5.06992  -0.0366825  0.0331423  0.600651 
N -1.76763  -2.22252   -6.18475  -1.26518   -0.250156  -0.934117 
O -2.99212  -2.12684   -6.08738   1.43625   -0.0213921  0.124793 
O -1.18961  -2.60279   -7.18685  -0.176019   0.0913507  0.375009 
C -0.620796 -0.516443  -4.89092   0.269257  -0.37653   -0.0250642
C  0.140522 -0.195147  -3.77193  -0.127378   0.10256   -0.476563 
C  1.43976   1.7657     0.927876 -0.0593353 -1.30543   -0.595633 
C  2.16159   2.12125    2.04555  -0.199506   0.42537   -0.0531637
H  3.44264  -0.117301   5.38545  -0.211419  -0.199748  -0.0838112
H  4.41766   1.26052    5.72427   0.255038   0.0873114 -0.0064856
H  4.75159   0.296315   4.26028  -0.473092   0.329469   0.10054  
H  2.80871   3.68704    3.97998   0.0440674 -0.0522246  0.0744767
H  2.00899   2.99489    5.36502  -0.633639   0.042885   0.605701 
H  3.77668   3.21663    5.38253  -0.434007  -0.118978  -0.222124 
H  1.96575  -0.768676   3.80793   0.0362713  0.282337  -0.316185 
H  0.845404 -1.44956    1.76938  -0.126962  -0.251558  -0.0409619
H -0.53227  -0.129486  -0.450906 -1.13713   -0.298436  -0.466524 
H  2.19781  -0.732326  -1.62102   0.378584   0.239887   0.369359 
H  0.502601 -3.2299    -2.35075  -0.177543   0.093038   0.0333057
H -0.883276 -3.86925   -4.34343   0.360711   0.541275   0.232433 
H -0.93915   0.22351   -5.63514   0.205869  -0.294937   0.532078 
H  0.407992  0.838663  -3.67907   0.142879   0.268798   0.350943 
H  1.33204   2.45682    0.104146 -0.0354547  0.0341834  0.0539707
H  2.5626    3.12871    2.03465  -0.0273269 -0.118866   0.253212 
36
Energy=-233.254270044 Properties=species:S:1:pos:R:3:forces:R:3
C  6.64852   1.59725     0.812515     0.242177    0.709051   0.0461476
N  6.05846   0.573018   -0.000571632  1.27958    -0.314269   0.387595 
C  6.95101  -0.228864   -0.794705     0.238794    0.411379  -0.384954 
C  4.72156   0.342843   -0.0237095   -0.874821    0.113431  -0.2224   
C  3.80037   1.41074     0.00244249   0.517682    0.14329    0.19738  
C  2.45606   1.1775     -0.00837257  -0.779096   -0.746531   0.0735806
C  1.91505  -0.128052   -0.0821971    1.11515    -0.205851  -0.297325 
C  0.52479  -0.473335   -0.0149348   -0.0290672   0.840585  -0.0334639
C -0.475445  0.403248   -0.0847856   -0.0446999  -0.0742194  1.17826  
C -1.86941   0.00204679  0.115561    -0.982666    0.348171  -1.02484  
C -2.52907  -0.474612    1.25216      0.7574     -0.329355   0.119221 
C -3.86664  -0.812627    1.22451     -0.601506    0.0673638 -0.0795391
C -4.59577  -0.611151    0.0491819    0.182196    0.388367   0.174357 
N -6.00062  -0.87682     0.0409661   -1.2978      0.171267  -0.154975 
O -6.78457   0.0548292  -0.147319     1.05744    -0.864732   0.103235 
O -6.34198  -2.03359     0.209122     0.079876    0.313614   0.10513  
C -3.99981  -0.109851   -1.10182      0.117225   -0.0646336  0.21315  
C -2.63957   0.174602   -1.03996     -0.975393   -0.114758  -0.306158 
C  2.83469  -1.18885    -0.204861    -0.155669    0.775033   0.564486 
C  4.18813  -0.945808   -0.128972    -0.0151934  -0.615539  -0.193514 
H  6.27766   1.62076     1.83848     -0.129387   -0.411443   0.0950208
H  6.37742   2.56434     0.401967     0.260268    0.556446  -0.159775 
H  7.75673   1.52954     0.861508    -0.794148   -0.126341  -0.193168 
H  7.9973   -0.0594086  -0.528964    -0.202263    0.0892528  0.0931652
H  6.75096  -1.27066    -0.657363    -0.07495    -0.696468  -0.10244  
H  6.84014   0.0390588  -1.86189      0.00677553 -0.211522   0.200125 
H  4.16243   2.4406      0.0372854   -0.115575   -0.405669   0.0627038
H  1.77846   2.0054      0.0786534   -0.115649    0.2294    -0.0568383
H  0.282957 -1.50484     0.0811923   -0.0202602  -0.636358   0.091624 
H -0.276924  1.46142    -0.190387    -0.167129   -0.0590689 -0.149804 
H -1.95672  -0.653628    2.15508     -0.0576523   0.134537  -0.0339229
H -4.4124   -1.17108     2.10965      0.509683    0.136208  -0.45469  
H -4.60058   0.0167155  -2.01055      0.422572    0.0161339  0.458055 
H -2.20166   0.527807   -1.95232      0.387553    0.156946  -0.118868 
H  2.46183  -2.20291    -0.225753     0.082982    0.0216471 -0.117715 
H  4.81636  -1.82968    -0.128572     0.175575    0.254636  -0.0788434
36
Energy=-233.001279638 Properties=species:S:1:pos:R:3:forces:R:3
C  5.87558    2.71647    2.23885     0.354625   0.289721  -0.565915 
N  5.03102    1.61381    2.59814     1.06872    0.156286   0.714711 
C  5.33036    0.948623   3.83851    -1.19856   -0.228573   0.257203 
C  4.0109     1.19786    1.80622    -0.432663  -0.455651  -0.797831 
C  4.14169    1.18254    0.401818    0.439344   0.160858   0.394115 
C  3.11071    0.775722  -0.393975   -1.5458    -0.178516  -0.230546 
C  1.88103    0.31759    0.135752   -0.447731   1.10233    1.25836  
C  0.54378    0.225391  -0.499402    1.85735   -1.07187   -0.814612 
C -0.0764899 -0.950448  -0.579498   -0.266289   0.214143  -0.52926  
C -1.20204   -1.15597   -1.47984    -0.837213  -0.748098   0.493822 
C -1.45671   -0.471961  -2.6721      0.145862   0.58221    0.204469 
C -2.57539   -0.738341  -3.4348     -0.260472  -0.415593  -0.425378 
C -3.44053   -1.76273   -3.0401      0.325283   0.135537   0.186241 
N -4.55676   -2.10356   -3.86599    -1.48592    0.187518  -0.584377 
O -5.66826   -1.66089   -3.57168     1.27543   -0.468833  -0.11045  
O -4.33654   -2.80833   -4.83435    -0.0114615  0.260364   0.377993 
C -3.21995   -2.49756   -1.88138     0.0678723  0.32673   -0.0208446
C -2.10403   -2.1638    -1.12092    -0.70255   -0.45895   -0.280081 
C  1.78481    0.242505   1.53974     0.460751   0.387675  -0.644549 
C  2.80781    0.71515    2.3314     -0.125629  -0.399929   0.577514 
H  6.55489    3.0133     3.03956    -0.0739865 -0.398613   0.0512171
H  5.26033    3.59291    2.06385    -0.193863   0.274318  -0.339666 
H  6.49185    2.52785    1.33345    -0.249888   0.0272015  0.369413 
H  5.25138   -0.135996   3.7317     -0.0776745 -0.0369001 -0.108025 
H  6.32487    1.16594    4.16706     0.465972   0.253446   0.131999 
H  4.60227    1.25187    4.61368     0.332143  -0.0660171  0.0611926
H  5.07709    1.50482   -0.0608452  -0.38603   -0.096833   0.196792 
H  3.21465    0.836608  -1.46057     0.0120143 -0.0267283 -0.309693 
H  0.173077   1.03003   -1.08834     0.0538802  0.631249  -0.226729 
H  0.261013  -1.79468    0.00672061 -0.0620528  0.0103912 -0.109257 
H -0.798532   0.338507  -2.96338    -0.0144829 -0.165568  -0.0836423
H -2.7876    -0.227893  -4.3857      0.245685  -0.137811   0.63462  
H -3.93154   -3.28118   -1.59443     0.487158   0.391713  -0.0559145
H -1.97921   -2.72529   -0.216446    0.297241  -0.0494263  0.301819 
H  0.848864  -0.0664249  1.98286     0.102825  -0.0172059  0.0410361
H  2.60536    0.713491   3.39672     0.380101   0.0294296 -0.0157411
36
Energy=-233.27137003 Properties=species:S:1:pos:R:3:forces:R:3
C  0.784676   5.4211   -1.88616   -0.317681    0.316949   0.574506  
N  0.40713    4.16881  -2.4755     0.325843    0.772053  -0.751426  
C -0.0357772  4.21268  -3.84391   -0.256571   -0.989627  -0.0097908 
C  0.453523   2.99859  -1.79049   -0.339112   -0.690469   0.624447  
C  0.0843496  2.93825  -0.430438  -0.0620528   0.598212  -0.282845  
C  0.143262   1.76322   0.260605   0.164344   -0.924336  -0.163762  
C  0.537242   0.547154 -0.346491   1.45481     0.979314  -0.0353794 
C  0.943078  -0.532615  0.570239  -1.23717    -0.190015  -0.940697  
C  2.03141   -1.2913    0.68718    0.479614    0.287074  -0.111915  
C  2.12122   -2.47808   1.52249   -0.0725831  -0.412472  -0.00470426
C  1.23055   -2.74414   2.56658   -0.11231     0.187716   0.47354   
C  1.31089   -3.90475   3.30865   -0.289243   -0.510716  -0.035604  
C  2.26404   -4.86776   2.96555    0.00960305  0.0238553 -0.0678405 
N  2.30038   -6.11026   3.67205    0.537327   -0.678737   0.806827  
O  3.37551   -6.50168   4.1291    -0.917261    0.457773  -0.683466  
O  1.24684   -6.70815   3.79657    0.196297    0.190845   0.0278869 
C  3.15433   -4.67133   1.91671   -0.00660416  0.428322   0.202465  
C  3.06529   -3.4674    1.22563    0.415882   -0.488521   0.139468  
C  0.813779   0.589135 -1.72774    0.436813    0.0078803  1.16321   
C  0.812177   1.79151  -2.39925   -0.147516   -0.378543  -0.418916  
H  1.37492    6.05172  -2.55295   -0.156191   -0.158516  -0.383432  
H  1.43621    5.23488  -1.03873   -0.0562821  -0.0968348  0.306577  
H -0.0835751  6.02331  -1.54181    0.253234   -0.240509  -0.143901  
H -1.09185    4.48485  -3.9124    -0.192773    0.0747516  0.0986571 
H  0.517113   4.93176  -4.41088    0.494466    0.374218  -0.354629  
H  0.0708749  3.21054  -4.29922   -0.0561698   0.615739   0.0983049 
H -0.248971   3.84262   0.0832768  0.189884   -0.281428  -0.225466  
H -0.0802474  1.75935   1.31045   -0.0746386  -0.0226027  0.282605  
H  0.0652308 -0.829537  1.09268   -0.516028   -0.378204   0.865379  
H  2.94878   -1.02414   0.179884  -0.0533707  -0.0591917 -0.27088   
H  0.508666  -1.98578   2.84706    0.044289   -0.156836  -0.0236913 
H  0.610312  -4.14572   4.12163    0.403435    0.313111  -0.443258  
H  3.90069   -5.4421    1.68952   -0.402097    0.494232   0.0177501 
H  3.78649   -3.33112   0.444465   0.0672558   0.282607  -0.3575    
H  1.15433   -0.310953 -2.21932   -0.0665224   0.0268052 -0.0278501 
H  1.13683    1.74326  -3.43277   -0.140916    0.226103   0.0553319 
36
Energy=-233.100643992 Properties=species:S:1:pos:R:3:forces:R:3
C  3.08237   -3.70282  -4.0453   -0.101565  -0.490009   0.0106013 
N  3.36063   -2.34298  -3.68166   0.0555073 -0.191896  -0.313655  
C  4.29621   -1.61342  -4.49593   0.23946    0.330843   0.688807  
C  2.76431   -1.76007  -2.61142  -0.126247   0.2646     1.00609   
C  2.54504   -2.48228  -1.41977   0.290853  -0.238293  -0.485729  
C  1.93407   -1.89856  -0.348473 -0.99238    1.06954    0.567238  
C  1.52351   -0.544315 -0.356637 -0.793803   0.261921  -1.3299    
C  0.511298   0.143477  0.484233  1.54837   -0.608575   1.01036   
C  0.840315   1.23131   1.17857   0.126989   0.867004  -0.160347  
C  0.0470938  1.88135   2.21372  -0.635195  -0.231892   0.608669  
C -1.3333     2.06633   2.09333  -0.165351   0.203937  -0.327987  
C -2.0873     2.5834    3.1269   -0.316372   0.0328317  0.541462  
C -1.46674    2.8673    4.34671   0.0527956 -0.491657  -0.25278   
N -2.25892    3.32075   5.4472   -0.74659    0.0485257  1.28984   
O -2.57864    2.51772   6.32523   0.51499    0.731053  -1.09862   
O -2.56312    4.49986   5.45614   0.0253474 -0.380519  -0.0539129 
C -0.103531   2.67281   4.53407  -0.191566   0.0582376 -0.33641   
C  0.62388    2.19205   3.45022   0.0939575  0.354922   0.372894  
C  1.82873    0.203205 -1.51169  -0.111456  -0.801966   0.309275  
C  2.38794   -0.413006 -2.60905   0.241347   0.596101  -0.210885  
H  3.86977   -4.39761  -3.74872   0.23264   -0.0877592  0.312401  
H  3.05463   -3.76765  -5.12805  -0.24935    0.0332963 -0.337432  
H  2.12423   -4.09451  -3.64077   0.549671   0.570216  -0.167124  
H  5.24557   -2.14566  -4.59327   0.0188833 -0.202122   0.120077  
H  3.9141    -1.45811  -5.4829   -0.305467   0.251025  -0.788644  
H  4.51754   -0.640226 -4.01964  -0.161078  -0.48184   -0.269297  
H  2.8618    -3.52519  -1.34977  -0.124167   0.39197   -0.0817545 
H  1.72079   -2.49016   0.521389 -0.042468  -0.133964   0.27696   
H -0.400868  -0.348662  0.723974 -0.468272  -0.514934   0.00272182
H  1.7547     1.76832   0.964509  0.335523  -0.308655   0.0836309 
H -1.80825    1.86924   1.13915   0.0269708 -0.0947744  0.131137  
H -3.17684    2.72006   3.06353   0.658967  -0.045007  -0.171718  
H  0.350894   2.92503   5.4998   -0.123462  -0.243639  -0.589319  
H  1.67753    2.08426   3.61496   0.358064  -0.193762  -0.216622  
H  1.49795    1.23026  -1.57107   0.0904078 -0.0418394 -0.0473819 
H  2.49233    0.214442 -3.48729   0.194045  -0.282917  -0.0926455 
36
Energy=-233.351196872 Properties=species:S:1:pos:R:3:forces:R:3
C  4.86789   -1.97246  -3.68608   -0.378888   1.04531    -0.577728  
N  5.09854   -1.88314  -2.26782    1.34867   -1.75305    -1.08748   
C  6.48203   -1.73248  -1.93649    0.385375  -0.232641    0.852129  
C  4.10324   -1.37603  -1.47864   -1.0784     0.644241    0.503138  
C  3.51496   -0.138416 -1.72803   -0.951882   0.226322    0.805293  
C  2.40516    0.292295 -1.01407    0.0306999 -0.175861   -0.0799646 
C  1.80896   -0.494891 -0.0165011  0.615987  -0.0683642  -0.383672  
C  0.605353  -0.146899  0.667001  -0.534774   1.04087    -0.15136   
C -0.0391623  1.05219   0.613752   0.987314  -0.343316   -0.227724  
C -1.23233    1.41989   1.31179   -0.213468  -0.313634    0.250891  
C -1.93867    0.501782  2.11136   -0.0865293  0.190528   -0.140843  
C -3.12295    0.861372  2.69619    0.0424108  0.764804    0.0911879 
C -3.60341    2.16757   2.58726    1.20169    0.304948   -0.537409  
N -4.73746    2.62047   3.26521   -0.955222   0.169344   -0.109317  
O -5.23874    1.8597    4.07613   -0.174995   0.285116    0.120596  
O -5.18126    3.72631   2.96184    0.125907  -0.618855    0.476942  
C -2.86053    3.11576   1.86484   -0.805112   0.426328    0.537706  
C -1.72053    2.74057   1.23573    0.571791  -0.68772    -0.445692  
C  2.43887   -1.72062   0.258612   0.0411763  0.283634    0.113387  
C  3.5346    -2.13104  -0.448737   0.382173  -0.437605   -0.368631  
H  4.33434   -2.86555  -3.94971   -0.436729  -0.671392    0.0613864 
H  5.76927   -1.97514  -4.31774   -0.126792   0.262685    0.592923  
H  4.23171   -1.12205  -3.96063    0.0913174 -0.0635846  -0.507965  
H  6.58037   -1.88522  -0.853558   0.17933    0.10058    -0.153098  
H  7.15689   -2.46289  -2.44413   -0.737309   0.491944    0.234877  
H  6.77844   -0.710708 -2.18024    0.537804   0.150753   -0.00632893
H  3.87144    0.550733 -2.44772    0.523842   0.242842   -0.700137  
H  1.97182    1.24945  -1.27742    0.0592055 -0.0965421   0.07204   
H  0.189882  -0.941654  1.23292   -0.297497  -0.499142    0.519601  
H  0.445617   1.82571   0.0185123 -0.297113  -0.00864452  0.175953  
H -1.60076   -0.499029  2.31193    0.230494  -0.0617975  -0.273369  
H -3.64541    0.176508  3.3058    -0.55019   -0.576026    0.447094  
H -3.21907    4.14966   1.89107    0.190774  -0.425363   -0.223542  
H -1.1625     3.42602   0.636268   0.191398   0.416486   -0.141712  
H  2.12084   -2.36909   1.05572   -0.443548   0.013367    0.0777771 
H  3.89014   -3.13702  -0.299706   0.331094  -0.0265629   0.183049  
36
Energy=-232.951869812 Properties=species:S:1:pos:R:3:forces:R:3
C  0.992177   5.28439    2.1369    0.630091    0.347187  -0.802815 
N -0.107672   4.51082    1.62246  -0.865693    1.33351    1.43692  
C -1.16886    5.30082    1.07729  -0.361798    0.260023   0.110016 
C  0.150691   3.25496    1.14636   0.836035   -1.3847    -0.675384 
C  1.11443    3.01408    0.170082 -0.121724   -1.15632   -0.134988 
C  1.47231    1.72219   -0.190242 -0.0138354  -0.698887   0.0896099
C  0.896995   0.593303   0.41383  -0.831598    0.971764   1.06274  
C  1.24587   -0.797401   0.311348  1.13917    -0.846782  -2.92968  
C  1.54601   -1.33646   -0.903299 -0.239693    1.87444    1.01438  
C  2.00312   -2.65574   -1.22718   0.341234   -1.49675    0.179928 
C  3.33048   -2.99512   -1.54981  -0.626686    0.422414  -0.0123237
C  3.65327   -4.28197   -1.88699  -0.646577   -0.683281   0.18815  
C  2.69516   -5.29555   -1.82747  -0.713089    1.15844    0.712121 
N  3.0049    -6.64076   -2.04041  -0.131739   -1.03471   -0.507194 
O  4.06672   -6.89087   -2.58597  -0.157463   -0.247555   0.242887 
O  2.1625    -7.47429   -1.71259   0.825476    0.309251  -0.222134 
C  1.38759   -4.98308   -1.42072   0.291171   -1.22858   -0.101142 
C  1.05652   -3.69782   -1.14753   0.278384    0.982389  -0.0941597
C -0.107149   0.848028   1.36341   0.00835209  0.299717  -0.266504 
C -0.453816   2.12552    1.70584  -0.139347    0.691813   0.466257 
H  1.53913    4.75947    2.89658   0.151935   -0.598772   0.382293 
H  0.72505    6.25245    2.58743  -0.386979   -0.412795  -0.443165 
H  1.67956    5.44891    1.29802   0.39982     0.531373   0.148141 
H -1.57002    5.89431    1.90951  -0.185687    0.072792  -0.25633  
H -0.854443   6.0113     0.275423 -0.0622387  -0.450959   0.216851 
H -1.94938    4.6337     0.707119  0.0526151   0.174288  -0.078089 
H  1.61719    3.77664   -0.364422  0.240395    0.830983  -0.134939 
H  2.2527     1.59922   -0.93129  -0.0319293  -0.121931   0.0398907
H  1.34627   -1.38724    1.18686  -0.118245   -0.261725   0.61028  
H  1.41581   -0.676599  -1.76079   0.178448   -0.0368313  0.03946  
H  4.14471   -2.29297   -1.54381  -0.185434    0.430126   0.019213 
H  4.65097   -4.5381    -2.11637   0.826388   -0.251312  -0.285626 
H  0.696731  -5.8218    -1.28856   0.136636    0.464877  -0.166942 
H  0.0582372 -3.4221    -0.88677  -0.412592   -0.0154502  0.182576 
H -0.674425   0.0628971  1.83117   0.249831   -0.368602   0.0532758
H -1.12175    2.26649    2.53927  -0.353636    0.140541  -0.0835724
36
Energy=-232.030205358 Properties=species:S:1:pos:R:3:forces:R:3
C  6.48992   -1.27699   -0.179428   0.644636  -0.249325    0.11131   
N  6.04968    0.0673594  0.090997   1.07008   -1.33604     0.814391  
C  7.05903    1.06909   -0.0658667  0.356695   0.521354    0.259006  
C  4.72839    0.341072  -0.132262  -1.61944    0.144836   -0.537158  
C  4.11252    0.0839666 -1.35478   -1.03731    0.640188   -0.00428944
C  2.74087    0.222118  -1.51726    0.0266707  0.0642887   0.208942  
C  1.9009     0.613153  -0.462836  -1.02873   -2.98329     0.556672  
C  0.45642    0.0602397 -0.552208   0.673245   2.93077     1.32538   
C -0.424484  -0.167974   0.461678   2.80899    0.410684   -0.525159  
C -1.85394   -0.0945372  0.423415  -1.54035   -0.365365   -0.673161  
C -2.56841    1.10456    0.242212   0.743344  -0.570282    0.0928043 
C -3.93721    1.10353    0.257481  -0.656239  -1.07411    -0.0914326 
C -4.64746   -0.0939384  0.359713   2.0085    -0.0685144  -0.0972999 
N -6.04087   -0.143149   0.272397  -1.92917   -0.33623    -0.472998  
O -6.67344   -0.188386   1.31425    0.185413   0.124541   -0.540316  
O -6.5264    -0.208927  -0.855353   0.33507    0.197362    1.02098   
C -3.94322   -1.3057     0.451882  -1.67454    0.0664689  -0.138294  
C -2.58903   -1.29549    0.498797   0.996246   0.732719    0.313882  
C  2.5387     0.915024   0.752476  -0.541576   0.163697   -0.305615  
C  3.89143    0.779503   0.897969   0.699863   0.00920937  0.108242  
H  6.4481    -1.51262   -1.22562    0.0260158 -0.237026   -0.965646  
H  5.94683   -2.09134    0.323922  -0.0513249  0.648818    0.241673  
H  7.54577   -1.30404    0.116791  -0.262707  -0.346354    0.0969048 
H  7.28351    1.45543    0.937182   0.261152   0.288911   -0.112632  
H  8.01359    0.690903  -0.504512  -0.870932   0.205242    0.154528  
H  6.65617    1.87859   -0.677179   0.274766   0.134626   -0.0712963 
H  4.63291   -0.210632  -2.22791    0.752772  -0.30051    -0.42313   
H  2.31615   -0.0255559 -2.48243   -0.0805843 -0.0342723   0.106177  
H  0.0947045  0.338932  -1.50929   -0.680511  -0.201821   -0.814451  
H  0.0149114 -0.455384   1.41666   -0.14235    0.172375    0.0344479 
H -2.10137    2.05906    0.078412   0.458311  -0.04759     0.117762  
H -4.47212    2.00099    0.108874  -0.447925   0.78435    -0.019171  
H -4.53586   -2.22566    0.425964   0.397155   0.25539     0.165994  
H -2.02813   -2.19603    0.621264   0.103594  -0.443435   -0.056785  
H  2.00819    1.30221    1.60435   -0.445842  -0.225199    0.0658015 
H  4.31084    0.882262   1.88495    0.187012   0.32354     0.053936  
36
Energy=-232.390905831 Properties=species:S:1:pos:R:3:forces:R:3
C  0.688006   3.77908    -3.92386   0.579822    0.714018     0.350611  
N  1.50398    2.61409    -4.14726  -1.77153     0.315364    -2.00062   
C  2.4493     2.77488    -5.20888   0.320101   -0.589048    -0.268492  
C  1.73307    1.77625    -3.09078   0.236853   -0.714249     1.39654   
C  2.25758    2.22982    -1.88284   0.300752   -0.849649     0.471296  
C  2.33953    1.40054    -0.772671 -0.121441   -0.000296823 -0.455954  
C  1.88951    0.0712554  -0.800256 -1.65632     1.93771      0.742298  
C  1.67166   -0.427713    0.602999 -0.36834    -1.87541     -0.90535   
C  0.616362  -0.606082    1.44595   0.639731    1.43185     -1.86913   
C  0.573359  -1.43594     2.61029   0.598854   -0.227692     0.655802  
C  1.71481   -2.10886     3.08506  -0.362856    0.0468097   -0.147484  
C  1.61956   -2.97015     4.14476  -0.751792    0.237461     0.621035  
C  0.413215  -3.12586     4.82984  -0.0705832   1.01842     -1.20185   
N  0.298983  -3.92019     5.97349   0.0826994  -0.419327     1.48853   
O -0.629067  -4.71026     6.02002   0.340987    0.207639     0.114702  
O  1.09762   -3.71        6.88447  -0.43857    -0.42584     -0.697894  
C -0.711056  -2.39106     4.41885  -0.0754642  -0.90471      1.13385   
C -0.628905  -1.58661     3.33153   0.578448    0.429359    -1.03944   
C  1.4059    -0.389156   -2.0368    0.298828   -0.419321     1.01616   
C  1.33502    0.436651   -3.12419  -0.0235922   0.526756    -0.550487  
H -0.0857339  3.60586    -3.2006   -0.287174   -0.404995     0.452786  
H  0.172977   4.17971    -4.81027   0.540187   -0.416214    -0.0406653 
H  1.35293    4.54678    -3.50938  -0.233708    0.647412    -0.0620851 
H  2.9688     1.81599    -5.337     0.00536424  0.248531    -0.0669253 
H  1.99467    3.04762    -6.1915    0.0832939  -0.0944239    0.850364  
H  3.17215    3.53323    -4.9028    0.373977    0.259516    -0.36088   
H  2.63633    3.20658    -1.73301   0.0923385   0.872983    -0.265122  
H  2.72513    1.82097     0.148106 -0.0775431  -0.107915    -0.00342405
H  2.56131   -0.985748    0.750072  0.816727   -0.67451      1.02317   
H -0.263799   0.00270697  1.24015  -0.0775646  -0.347591    -0.0210011 
H  2.69744   -1.98676     2.66607  -0.0701083   0.152493    -0.338154  
H  2.4782    -3.46449     4.50807   0.695273   -0.520045     0.27825   
H -1.60598   -2.46429     5.04491   0.223184    0.0144403   -0.466753  
H -1.48002   -1.05627     2.96421  -0.408348    0.246924     0.0249407 
H  1.11062   -1.41067    -2.1991   -0.249641   -0.206531     0.400416  
H  0.824113   0.0797451  -4.00295   0.23716    -0.109916    -0.25904   
36
Energy=-232.145736829 Properties=species:S:1:pos:R:3:forces:R:3
C  6.47194    0.91664    1.08185   -0.353971   0.210387    0.342391 
N  6.02718    0.503851  -0.224079   0.717135   0.933715   -0.142945 
C  7.05233   -0.0273627 -1.06945    0.294362  -0.599739   -0.255051 
C  4.73098    0.0836594 -0.341986  -1.53458   -0.591273    0.248805 
C  4.19317   -0.905922   0.477423  -1.04288   -0.357488   -0.504566 
C  2.83937   -1.21151    0.449818   0.11463    0.131614   -0.190943 
C  1.93969   -0.536367  -0.389843  -0.916009   1.66355     2.43332  
C  0.500827  -0.515898   0.167385   0.296308   0.163757   -2.70645  
C -0.45472    0.454192   0.123869   2.67724    0.258242   -0.52475  
C -1.88402    0.342884   0.0946643 -1.17115   -0.812738    0.64092  
C -2.72256    0.817253  -0.931474   0.793527   0.0517187   0.530586 
C -4.0821     0.698817  -0.824393  -0.457199  -0.878227    0.721889 
C -4.65552    0.0256437  0.255827   1.79819   -0.114224    0.311502 
N -6.02386   -0.232215   0.36633   -1.77404    0.554118    0.0165997
O -6.53686   -0.847604  -0.553324  -0.0453197  0.146256    0.347325 
O -6.62478    0.221193   1.33854    0.536354  -0.649505   -0.704453 
C -3.82248   -0.529329   1.24116   -1.49941   -0.170958    0.0665764
C -2.48073   -0.356472   1.16385    0.728023   0.451295   -0.523986 
C  2.50095    0.426997  -1.24531   -0.637549  -0.371965    0.0718257
C  3.83708    0.715125  -1.21164    0.68557    0.122823   -0.060779 
H  7.52555    1.12081    1.08214    0.536534   0.129299   -0.248018 
H  6.31264    0.209348   1.91      -0.248336  -0.0643092  -0.219315 
H  5.95897    1.86056    1.30358   -0.0188121 -0.161504    0.257824 
H  7.55407   -0.816176  -0.493442   0.37145   -0.223864   -0.331273 
H  6.70116   -0.479388  -2.02808   -0.0373087  0.577599    0.818751 
H  7.76416    0.775826  -1.26816    0.12554   -0.120624   -0.258317 
H  4.76415   -1.49141    1.14909    0.766723  -0.168926    0.459245 
H  2.47505   -1.96698    1.13524   -0.0833616  0.0969892  -0.0297751
H  0.212867  -1.53642    0.178899  -0.761229  -0.838764    0.428133 
H -0.0891123  1.48082    0.119282   0.0217833  0.00861006 -0.494802 
H -2.36091    1.27753   -1.83336    0.438718   0.138116    0.0748349
H -4.70939    1.04329   -1.59994   -0.544862   0.373104   -0.610526 
H -4.30588   -1.13584    2.01361    0.341433   0.355033   -0.125446 
H -1.82634   -0.721484   1.92484    0.158112  -0.275382    0.306097 
H  1.92354    0.948765  -1.98787   -0.463894   0.13482     0.176167 
H  4.19116    1.55881   -1.78036    0.188281  -0.101554   -0.321395 
36
Energy=-232.568682258 Properties=species:S:1:pos:R:3:forces:R:3
C  0.658499   4.75808   3.11191    0.957651    -0.101853   0.338108 
N  0.427764   4.56292   1.70431   -1.52568      1.4837     0.911644 
C  0.406847   5.78163   0.955219   0.0226336    0.0886386 -0.920277 
C  0.80785    3.37507   1.14295    0.585518    -1.33505   -0.222113 
C  2.10223    2.87562   1.26574    0.0121647   -0.944507  -0.83046  
C  2.43097    1.60115   0.824655  -0.195384    -0.69424    0.102733 
C  1.48142    0.744504  0.24604   -1.50563     -1.33353    1.69647  
C  1.41975   -0.780073  0.278617   1.50217      1.70171   -2.67629  
C  1.08038   -1.38093  -0.89605   -0.297061     0.690721   0.831154 
C  1.32711   -2.73921  -1.27087   -0.199801    -0.655361   0.428605 
C  2.25677   -3.54529  -0.587427  -0.169806     0.105308  -0.205205 
C  2.52021   -4.81689  -1.02045   -0.543101    -0.251307  -0.503636 
C  1.80758   -5.36813  -2.08682   -0.45941      1.19973    0.0773864
N  1.9701    -6.68885  -2.51267    0.358627    -1.00136    0.504326 
O  1.10219   -7.1414   -3.24039    0.397287    -0.325986  -0.0927445
O  2.92288   -7.32442  -2.06531   -0.528674     0.260855  -0.468602 
C  0.814632  -4.60235  -2.71964   -0.000671712 -1.01802   -0.310671 
C  0.599703  -3.32293  -2.32845    0.379817     0.847331   0.364374 
C  0.190577   1.27606   0.0846099  0.302992     0.449248  -0.441969 
C -0.119008   2.53497   0.519035  -0.325509     0.667826   0.148899 
H  0.0457662  4.11573   3.71501   -0.470812    -0.574756   0.191935 
H  0.472779   5.77524   3.48925    0.100457    -0.287395  -0.60233  
H  1.70292    4.48242   3.30292    0.116814     0.229047   0.525168 
H  0.956018   5.6038    0.0211204 -0.118433     0.305599  -0.0132854
H -0.612457   6.14798   0.684254   0.473967    -0.251441   0.32211  
H  0.936239   6.5348    1.54152   -0.123901     0.239806  -0.317427 
H  2.90968    3.42221   1.6771     0.359497     0.679      0.405867 
H  3.44612    1.2563    0.978953  -0.0776474   -0.098958  -0.0278181
H  1.96241   -1.32436   1.00922    0.248245    -0.0515274  0.621129 
H  0.519314  -0.765762 -1.59921    0.296591    -0.232927  -0.0917988
H  2.79187   -3.22753   0.289344  -0.0131043    0.387269  -0.0120811
H  3.20793   -5.42495  -0.49994    0.658998    -0.536937   0.340883 
H  0.21069   -5.1067   -3.48062    0.277096     0.401088   0.195586 
H -0.111513  -2.69968  -2.82476   -0.393937     0.121227  -0.234697 
H -0.596365   0.743075 -0.419057  -0.0141018   -0.422094   0.198944 
H -1.15227    2.83954   0.504573  -0.0878667    0.259151  -0.233914 
36
Energy=-232.835797952 Properties=species:S:1:pos:R:3:forces:R:3
C  6.21616  -0.727576   -2.54041    0.260153    0.795534  -0.596898 
N  5.91842  -0.0518951  -1.3043     1.20953    -1.53243    0.667399 
C  6.88151   0.927867   -0.904186   0.0529504   0.458642   0.103226 
C  4.60617   0.0519391  -0.933086  -1.65035     0.0833209  0.158604 
C  3.63883   0.604125   -1.76932   -0.812087    0.0127879  0.759534 
C  2.29036   0.561944   -1.44255   -0.804159   -0.40676    0.466966 
C  1.82717  -0.046905   -0.265678   1.38974    -1.42672    0.191564 
C  0.513457 -0.527858    0.176841  -1.5372      2.98047   -0.428717 
C -0.32881   0.431692    0.652119   1.09808    -0.510996   0.0402416
C -1.70078   0.271778    1.02447   -0.566937   -0.487399   0.309982 
C -2.27158  -0.998164    1.2308    -0.0198894   0.298626  -0.201525 
C -3.61138  -1.12198     1.48269   -0.301968    0.683248   0.321065 
C -4.41577   0.00931592  1.63092    1.25844     0.701975  -0.0138631
N -5.75812  -0.0566132   2.01115   -1.03283     0.0342355 -0.299084 
O -6.20219  -1.15788     2.2898    -0.237707    0.246854   0.138755 
O -6.41009   0.985624    1.98754    0.202267   -0.802728   0.238108 
C -3.83794   1.28424     1.51469   -1.05554    -0.0121459  0.356052 
C -2.52427   1.40224     1.20408    0.950049   -0.388466  -0.364344 
C  2.8154   -0.558792    0.592391   0.288526    0.436821  -0.16147  
C  4.14085  -0.506498    0.260953   0.809149   -0.126135  -0.116088 
H  5.37721  -1.27711    -2.92247   -0.609432   -0.161618   0.0871514
H  7.04585  -1.45003    -2.50651    0.00410842  0.420964   0.440865 
H  6.44657   0.0596852  -3.26872    0.292259   -0.221191  -0.505822 
H  6.72092   1.80854    -1.54009    0.360674    0.420529   0.0615703
H  6.815     1.26143     0.159264  -0.153949   -0.573257  -0.75565  
H  7.87087   0.51559    -1.11033    0.0263021   0.16581    0.213825 
H  3.85699   1.09666    -2.68024    0.540102    0.205803  -0.662882 
H  1.58306   0.977898   -2.14965   -0.085808   -0.070348   0.0979461
H  0.143061 -1.50237    -0.0171844  0.221888   -0.650142  -0.169882 
H  0.11879   1.40855     0.833956  -0.288535   -0.0422791 -0.254465 
H -1.71056  -1.9152      1.21233    0.34243     0.0910576 -0.156198 
H -4.03613  -2.07345     1.64983   -0.44417    -0.798789   0.0555639
H -4.4807    2.14123     1.73973    0.355585   -0.262409  -0.271412 
H -2.06909   2.3572      1.05768    0.0945918   0.458259   0.0578997
H  2.58568  -0.973735    1.55784   -0.401424   -0.234183  -0.0145927
H  4.84265  -1.03984     0.880333   0.245145    0.213053   0.206576 
36
Energy=-232.545734212 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76854   -1.07078   -0.157965  -0.500622  -0.0204112  -1.01636   
N  6.02637   -0.236593   0.750882   1.83202   -0.755835    0.558051  
C  6.8162     0.788253   1.36155   -0.227328   0.714176    0.447981  
C  4.68476   -0.079104   0.536653  -1.49849    0.0732344  -0.54214   
C  4.17175    0.334943  -0.690264  -1.09472    0.156012    0.35901   
C  2.80602    0.341224  -0.938554  -0.955492  -0.349918    0.149743  
C  1.87188   -0.0788646  0.0212243  1.10168   -1.40299     1.08562   
C  0.465143  -0.496234  -0.0464766 -1.48283    3.0202     -1.35053   
C -0.441364   0.520526  -0.0684098  1.46882    0.0617487   0.00650659
C -1.85112    0.508706  -0.332692  -1.02882   -0.71742     0.0461977 
C -2.53952    1.3873    -1.19019    0.566201  -0.163639    0.508734  
C -3.90093    1.31118   -1.31107   -0.454227  -0.772919    0.404505  
C -4.61861    0.30576   -0.660757   1.37554   -0.201825    0.412952  
N -5.99432    0.119787  -0.81823   -1.07677    0.445821   -0.808238  
O -6.40043   -1.02835   -0.75116   -0.287828   0.31943     0.148633  
O -6.68391    1.10115   -1.08892    0.355852  -0.720803    0.25646   
C -3.9301    -0.631023   0.127415  -1.20525   -0.299279   -0.282034  
C -2.59037   -0.515297   0.2944     0.623887   0.470436   -0.174055  
C  2.39764   -0.449675   1.27061    0.377998   0.444106   -0.114488  
C  3.74486   -0.446733   1.50388    0.842656  -0.157041    0.252672  
H  7.05794   -1.996      0.302482   0.109102  -0.660575    0.505018  
H  7.70019   -0.63986   -0.555247  -0.405857   0.255832    0.0121236 
H  6.09698   -1.3187    -0.989126   0.319923  -0.0939556  -0.0907499 
H  6.40653    1.75365    1.03608    0.260691   0.256108    0.211062  
H  6.82016    0.781203   2.47804   -0.0183898 -0.202041   -0.640473  
H  7.83323    0.685917   0.978828  -0.0540657  0.220942    0.381275  
H  4.76791    0.680835  -1.49333    0.775232   0.128237   -0.413057  
H  2.47017    0.641206  -1.92369   -0.117849  -0.0485316   0.0625657 
H  0.149301  -1.48596   -0.259081   0.182053  -0.686092   -0.0674862 
H -0.0499168  1.51065    0.16415    0.067083  -0.00614743 -0.372062  
H -2.0564     2.13941   -1.78765    0.434576   0.0485628   0.151766  
H -4.41483    1.96192   -1.96382   -0.490805   0.599981   -0.472682  
H -4.51607   -1.46122    0.534381   0.32525    0.380861    0.0406518 
H -2.04764   -1.18082    0.929307   0.091955  -0.348944    0.234146  
H  1.77374   -0.710491   2.10712   -0.366359  -0.23069    -0.143358  
H  4.10381   -0.876284   2.42435    0.155185   0.243374    0.252044  
36
Energy=-232.241255972 Properties=species:S:1:pos:R:3:forces:R:3
C -3.56485   2.6484    -0.44621    0.901366    0.254414  -0.714978 
N -3.54189   1.26172   -0.0597029 -1.62988     1.63634    0.65884  
C -4.77514   0.589192  -0.330559  -0.373602   -0.681961   0.428625 
C -2.34102   0.607296  -0.074874   1.40613    -0.653221  -0.275161 
C -1.51657   0.593198  -1.19739    0.680762   -0.767325   0.170601 
C -0.236641  0.0581375 -1.14847   -0.455843    0.228118   0.306291 
C  0.300528 -0.483225   0.0299375 -0.00558022  2.46902   -1.01014  
C  1.77317  -0.641811  -0.094804   0.866429   -0.70829    1.84138  
C  2.88758   0.133777   0.0173824 -2.42663     1.01878   -0.528231 
C  4.27749  -0.208378   0.11724    0.520717   -1.11324   -0.148921 
C  5.35198   0.538236  -0.401583  -0.812535   -0.148324   0.181984 
C  6.6261    0.0397041 -0.357548   0.278156   -0.797937   0.872329 
C  6.89538  -1.17124    0.282731  -1.87987     0.260965   0.168368 
N  8.18356  -1.67995    0.464173   1.85285    -0.499468  -0.655285 
O  8.92731  -1.03019    1.17993   -0.114857   -0.362665  -0.208918 
O  8.49915  -2.69935   -0.146649  -0.340853    0.777653   0.773063 
C  5.84219  -1.88172    0.881761   1.40858    -0.458046   0.150017 
C  4.5736   -1.41594    0.782397  -0.574704    0.579197  -0.531687 
C -0.556797 -0.506146   1.14321    1.02547    -0.538751  -0.36648  
C -1.81728   0.0198294  1.08041   -0.674235    0.382474  -0.109433 
H -3.9569    3.26705    0.338239  -0.297659    0.250578   0.710799 
H -4.16429   2.89292   -1.33637    0.218559   -0.378819  -0.0960914
H -2.52442   2.95449   -0.610831  -0.227332    0.184329  -0.123769 
H -4.86123  -0.238519   0.385844  -0.180409   -0.0294466 -0.209313 
H -5.6806    1.23223   -0.215417   0.94607    -0.29516   -0.0661227
H -4.7268    0.181198  -1.34174   -0.466069   -0.180766  -0.274938 
H -1.80414   0.963526  -2.14613   -0.595302    0.495091  -0.540953 
H  0.369114  0.107297  -2.04509    0.0379671  -0.0320266  0.129322 
H  1.86171  -1.69764   -0.0512958  1.04479    -1.22503   -0.174571 
H  2.72494   1.2098    -0.0408281 -0.11598     0.0464794  0.0578826
H  5.24434   1.51364   -0.840935  -0.43945     0.0601387 -0.140545 
H  7.43274   0.605636  -0.735284   0.673576    0.428443  -0.418881 
H  6.11135  -2.77096    1.46056   -0.31467     0.234421  -0.317896 
H  3.74636  -1.96042    1.18213   -0.177905   -0.245938   0.295793 
H -0.283856 -0.969323   2.07487    0.482173    0.0705001  0.136586 
H -2.37858   0.109173   1.9956    -0.240233   -0.260528   0.0304363
36
Energy=-233.049762859 Properties=species:S:1:pos:R:3:forces:R:3
C  5.82062    3.04942  -1.01595    -0.127756   -0.962054   -0.150167 
N  4.60766    3.56839  -0.439204    2.2139      0.904167    0.375954 
C  4.39204    4.9513   -0.735212   -0.507523    0.54154     0.379617 
C  3.57087    2.69712  -0.248071   -1.11946    -1.05063    -0.0717497
C  3.07948    1.89079  -1.27194    -0.835385   -0.625208    0.470085 
C  2.13415    0.904514 -1.0259     -0.10957    -0.178321    0.274038 
C  1.63313    0.656687  0.261668    0.618551    0.883257    0.113895 
C  0.760402  -0.404114  0.655753   -1.35178    -1.10473    -1.46703  
C -0.079422  -1.04789  -0.202319    1.02058     0.944353   -0.667197 
C -0.981672  -2.14256   0.0115099  -0.305064   -0.581046    0.83922  
C -1.23383   -3.19887  -0.883905    0.198078    0.827218    0.194625 
C -2.17324   -4.14901  -0.586221   -0.512697   -0.0647122   1.04776  
C -2.82935   -4.14041   0.645965    1.14085     1.47942    -0.0554762
N -3.72118   -5.13484   1.05498    -1.26459    -1.52268    -0.451411 
O -3.30849   -5.91929   1.89282    -0.391098    0.33396    -0.0706481
O -4.81864   -5.19808   0.504099    0.916877    0.0451693   0.549731 
C -2.52017   -3.14077   1.58296    -0.748345   -1.19139     0.413314 
C -1.63532   -2.16643   1.26071     0.477641    0.328628   -0.650851 
C  2.10088    1.50688   1.27817    -0.0876597   0.0676739  -0.260646 
C  3.02861    2.47791   1.02158     0.646125    0.39596     0.0688932
H  6.65596    3.68548  -0.79361     0.295278    0.500554    0.329302 
H  5.83264    2.9254   -2.10955    -0.290819   -0.0904851  -0.0315479
H  6.0134     2.08194  -0.536254    0.0365258   0.0305443  -0.289069 
H  3.68281    5.33974   0.00765991  0.045056    0.115767   -0.217512 
H  5.31403    5.5789   -0.683641   -0.576581   -0.764141   -0.0363389
H  3.94207    5.02057  -1.72719    -0.0241025   0.515993   -0.289117 
H  3.37039    1.98026  -2.28551     0.559942    0.312072   -0.633865 
H  1.8162     0.286951 -1.85704    -0.0143747   0.00482314  0.109629 
H  0.820185  -0.718476  1.66675     0.0167068  -0.152317    0.732354 
H -0.0947512 -0.670168 -1.22445     0.150886   -0.142419    0.0188763
H -0.717942  -3.32532  -1.81873     0.219883    0.376757   -0.0962177
H -2.35259   -4.94761  -1.25232    -0.226334   -0.625654   -0.61189  
H -2.97981   -3.2307    2.57233     0.153295    0.282034   -0.386291 
H -1.4195    -1.36437   1.93205     0.00269917  0.204738    0.36002  
H  1.72721    1.46476   2.28595    -0.118291   -0.410258    0.123176 
H  3.46076    3.00356   1.85677    -0.101437    0.371416    0.0365288
36
Energy=-233.787294259 Properties=species:S:1:pos:R:3:forces:R:3
C  5.10424    2.38073   -3.27592   0.0274302  -0.54489   -0.635885  
N  3.68429    2.427     -3.49875  -0.862439   -0.260465   1.03275   
C  3.19729    2.74094   -4.82319  -0.134233   -0.0998134  0.562965  
C  2.86318    1.86448   -2.53471   0.00200401  0.879823  -0.471251  
C  3.42101    1.20934   -1.4337   -1.05857    -0.0143526 -0.464228  
C  2.59266    0.593734  -0.53797   0.882839   -0.234276   0.773326  
C  1.20862    0.672482  -0.574014 -0.0754993   0.327072  -0.482411  
C  0.357039   0.0224494  0.354158 -0.347567   -0.849424   0.628826  
C  0.723025  -0.915174   1.25818   0.00473375 -0.204126   0.577843  
C -0.124472  -1.55855    2.28694   0.757672    0.333166  -0.339195  
C -1.45326   -1.1834     2.5216   -0.446782    0.0872715  0.287316  
C -2.24246   -1.78901    3.50396   1.00514     1.08939   -1.2822    
C -1.67926   -2.80615    4.22711  -0.610869   -0.57128    0.492891  
N -2.49204   -3.49324    5.18264   0.727681   -0.235869   0.738787  
O -3.55534   -2.99749    5.49164  -0.234932   -0.142123  -0.0972189 
O -2.01499   -4.49764    5.7018   -0.447922    0.318859  -0.280958  
C -0.359911  -3.17947    4.07616   0.615263   -0.170724  -0.306397  
C  0.43102   -2.53427    3.14753   0.0388646  -0.110016  -0.224772  
C  0.651028   1.46213   -1.59428   0.228662   -0.0768486 -0.384365  
C  1.45669    2.03037   -2.54981   0.312237    0.0987503 -0.565766  
H  5.56792    3.15639   -3.85936   0.267368    0.348614  -0.189005  
H  5.55221    1.40896   -3.56861  -0.172584    0.20364   -0.0509946 
H  5.32952    2.52189   -2.23658   0.133615    0.402494   0.348616  
H  2.4493     1.99385   -5.11679  -0.100305    0.429001   0.00521067
H  2.82698    3.78657   -4.9293    0.0916789  -0.699441   0.146876  
H  4.05493    2.58977   -5.4357    0.479692    0.159959  -0.961023  
H  4.4642     1.13407   -1.32142   0.742773   -0.286825   0.192763  
H  3.12231    0.0681914  0.252886 -0.40539    -0.0364553  0.0430465 
H -0.676964   0.259215   0.229373 -0.547493    0.205741   0.123498  
H  1.78863   -1.17962    1.23442  -0.578978   -0.148427   0.386626  
H -1.87669   -0.359411   1.9631    0.00679801 -0.132968  -0.0470957 
H -3.21911   -1.42005    3.70916  -0.510251   -0.0334204  0.0386565 
H -0.0186417 -3.9967     4.6977    0.252964    0.143336  -0.070401  
H  1.48468   -2.79801    3.06295  -0.320448    0.0628096 -0.0594464 
H -0.418811   1.58816   -1.70964   0.0813625  -0.0498055  0.28443   
H  0.997825   2.61314   -3.34987   0.195478   -0.188377   0.248185  
36
Energy=-232.614999394 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92822  -0.674438   0.448403   0.71693    -0.405508  -0.600708  
N  6.07526  -0.0628075 -0.53468   -0.0572271  -0.537774   0.844578  
C  6.66834   0.227891  -1.82174   -0.420448    0.383666   0.289031  
C  4.70867  -0.0999411 -0.308688   0.572097    0.652029  -0.379942  
C  4.1993   -0.781337   0.799846  -0.592101    0.772793  -1.09172   
C  2.84502  -0.871904   0.958533  -0.806262   -0.532135   0.868528  
C  1.9204   -0.225001   0.152513  -0.100428   -0.29776   -1.97375   
C  0.485439 -0.506465  -0.058258  -0.734543    1.1099     2.37651   
C -0.363381  0.496831   0.26307   -0.185006    0.796241  -0.0627736 
C -1.84135   0.533133   0.385464   0.16122    -1.32055   -0.509286  
C -2.56916   1.29446    1.30859    0.253752    0.0770131  0.0563122 
C -3.96126   1.2187     1.41311    1.58862    -0.079733  -0.115527  
C -4.61447   0.384335   0.545998  -0.27972    -0.0384708  0.419769  
N -6.04256   0.333462   0.620586  -1.23064    -0.0185696 -1.14516   
O -6.57824  -0.524134   1.29097    0.305602    0.330491   0.046838  
O -6.63804   1.11952   -0.109793   0.352346   -0.388357   0.707074  
C -3.94507  -0.428551  -0.345038  -0.00987292 -0.173306  -0.345832  
C -2.56663  -0.394151  -0.398972   0.0318873   0.225809  -0.0659862 
C  2.43891   0.587535  -0.87039    0.553858   -0.100467   0.00934132
C  3.79205   0.637379  -1.09745    0.836576    0.0194139 -0.136464  
H  7.54564   0.0901682  0.885686   0.474997    0.324923   0.354303  
H  7.59022  -1.45265    0.0161805 -0.258385    0.338399  -0.0297944 
H  6.34724  -1.15502    1.21156    0.43473    -0.0320454  0.239915  
H  6.56592   1.3054    -2.00151    0.517888   -0.0667161 -0.13722   
H  7.7106   -0.136973  -1.97106   -0.894537    0.372683   0.510683  
H  6.00443  -0.270124  -2.48866   -0.186841   -0.392658  -1.30654   
H  4.84069  -1.2723     1.47372   -0.114913   -0.479281   0.681922  
H  2.5476   -1.46485    1.82001   -0.453643    0.0221321 -0.228863  
H  0.120916 -1.50906   -0.110391   0.0965966  -0.47414   -0.199437  
H  0.11917   1.47217    0.410909  -0.287074   -0.281684   0.205206  
H -2.03869   1.9279     2.00682    0.0478364   0.0618601 -0.122387  
H -4.47034   1.74899    2.18235   -0.265396    0.354978   0.224154  
H -4.56007  -1.0475    -0.984825   0.302127   -0.184848  -0.0363183 
H -2.03786  -1.07075   -1.06944   -0.162924    0.310196   0.162531  
H  1.80139   1.1349    -1.55429   -0.116602   -0.11762    0.235362  
H  4.16835   1.25086   -1.9174    -0.0904945  -0.230899   0.255647  
36
Energy=-232.936164438 Properties=species:S:1:pos:R:3:forces:R:3
C  6.94835     -0.445093   0.701805   0.757904   0.755165  -0.165103  
N  6.09642      0.249075  -0.225833  -0.997737   0.381665   0.186924  
C  6.66601      0.745719  -1.45821   -0.473965  -0.043043   0.355235  
C  4.72699      0.122841  -0.056298   0.43395    0.745394  -0.0256929 
C  4.2178      -0.711342   0.942436  -0.397604   0.772175  -0.961748  
C  2.86538     -0.881764   1.03921   -0.70307   -0.663251   0.81352   
C  1.93535     -0.183601   0.283764  -0.380305  -0.359416  -1.95509   
C  0.531757    -0.565022  -0.0130538 -0.362834   1.27285    2.19662   
C -0.403418     0.405771   0.102519   0.0997991 -0.1566    -0.681411  
C -1.8759       0.250626   0.0943457 -0.170444   0.40566    0.00957501
C -2.58826     -0.444422  -0.89102    0.0598645 -0.0532423 -0.0543267 
C -3.97921     -0.581119  -0.856642   1.50596    0.356372  -0.071852  
C -4.64086     -0.0321702  0.209002  -0.320787  -0.0117725 -0.370434  
N -6.05907     -0.210215   0.273351  -1.07783   -0.174679   1.25452   
O -6.78448      0.537531  -0.348339   0.333551  -0.30333   -0.125412  
O -6.45141     -1.06703    1.05941    0.222707   0.46584   -0.686569  
C -3.99711      0.708996   1.17807    0.0221642  0.0270105  0.353143  
C -2.63149      0.892535   1.10344    0.390542  -0.178625  -0.07155   
C  2.44454      0.770543  -0.61386    0.541855  -0.0768272 -0.00506925
C  3.79995      0.908901  -0.783413   0.778775   0.0898682 -0.0779258 
H  6.44582     -0.49815    1.65139    0.247604   0.0931185  0.368277  
H  7.92027      0.0689125  0.849656  -0.537852   0.0310101 -0.188326  
H  7.17418     -1.43407    0.352769   0.131574  -0.833325  -0.158919  
H  6.07706      0.369961  -2.30425    0.0414698  0.434724   0.0305244 
H  6.79324      1.85256   -1.47925   -0.235525  -0.67601   -0.0252442 
H  7.61531      0.264909  -1.49331    0.990373  -0.0319052 -0.421613  
H  4.86147     -1.25154    1.57521    0.188468  -0.618476   0.499462  
H  2.57106     -1.58845    1.81131   -0.446704   0.0246236 -0.244295  
H  0.240865    -1.58955    0.0676808  0.0404385 -0.471162  -0.191398  
H  0.000299188  1.42676    0.127099  -0.547873  -0.309268   0.301974  
H -2.05664     -0.848438  -1.74209    0.0721913 -0.080026   0.127847  
H -4.49222     -1.04326   -1.66618   -0.255453  -0.342761  -0.268376  
H -4.6165       1.0954     1.97663    0.291461   0.215493   0.0460326 
H -2.13188      1.51736    1.84296   -0.0964691 -0.259026  -0.2075    
H  1.80227      1.36806   -1.24963   -0.0814312 -0.165719   0.176401  
H  4.17073      1.63444   -1.50895   -0.0647674 -0.262503   0.237807  
36
Energy=-233.078808473 Properties=species:S:1:pos:R:3:forces:R:3
C  3.75665    3.63662  -3.50874  -0.386771    0.787873   0.385774 
N  4.15576    3.31555  -2.16498  -1.22172    -0.726862   0.486682 
C  4.91501    4.29742  -1.42179  -0.156531   -0.17957   -0.140676 
C  3.49771    2.27449  -1.53001   0.683642    0.164519  -0.0333924
C  2.43281    1.62798  -2.16294   0.574577    0.145094   1.02714  
C  1.74831    0.658137 -1.48595  -0.583587   -0.183562  -0.783359 
C  2.11176    0.173573 -0.23848  -0.136756    1.36564   -0.538759 
C  1.24509   -0.785466  0.369226 -0.723605   -1.09632    1.81299  
C -0.0679867 -0.748184  0.692946 -0.188832    0.652169  -1.1172   
C -0.937785  -1.78849   1.29379   0.963484   -0.0502529  0.829828 
C -2.2547    -2.09118   0.925536 -0.0026849   0.295653  -0.0145085
C -3.00481   -3.08212   1.56583   0.724638    1.21277   -0.442896 
C -2.39272   -3.78928   2.56582  -0.049299   -0.293141   0.555793 
N -3.09288   -4.84342   3.2351   -1.5068     -0.36452   -0.301821 
O -2.63574   -5.964     3.15053   0.22332     0.167146   0.357567 
O -4.18212   -4.5713    3.73052   0.860234   -0.11046   -0.200494 
C -1.11844   -3.49724   3.00598   0.510977   -0.0579392 -0.0288205
C -0.407028  -2.47566   2.41062   0.132909   -0.18488   -0.292197 
C  3.27621    0.716647  0.331175 -0.337005   -0.117763   0.0422201
C  3.94002    1.74314  -0.293883  0.173174    0.620385  -0.362307 
H  4.57643    4.12941  -4.00085   0.358767    0.202009  -0.273062 
H  2.87397    4.30764  -3.54458   0.22193    -0.0503883  0.0708484
H  3.48883    2.74817  -4.0471    0.256182   -0.343251  -0.314944 
H  4.81717    5.28538  -1.88891  -0.255522   -0.15942    0.375083 
H  4.70331    4.31486  -0.32789  -0.101496    0.0579525 -0.957763 
H  5.90865    3.95881  -1.59951   1.43272     0.232482   0.434049 
H  2.11747    1.91981  -3.12311  -0.477278    0.149199  -0.650529 
H  0.906375   0.25272  -2.04179  -0.048468   -0.227705   0.464424 
H  1.85583   -1.58173   0.734953  0.00313274 -1.03549    0.356767 
H -0.589764   0.164563  0.375698 -0.0643743  -0.384145  -0.0423601
H -2.73583   -1.50579   0.153525  0.107102   -0.0801665 -0.101335 
H -4.02865   -3.22542   1.31424  -0.411758   -0.22943   -0.182414 
H -0.731129  -4.12047   3.80112   0.214109    0.266806   0.0358338
H  0.580208  -2.21547   2.79085  -0.302236   -0.0732178 -0.193378 
H  3.645      0.406497  1.30151  -0.175578   -0.213774  -0.102751 
H  4.82368    2.16947   0.183273 -0.310589   -0.157425  -0.160032 
36
Energy=-233.266174356 Properties=species:S:1:pos:R:3:forces:R:3
C  3.85026  -3.46917     3.48657   0.308207   -0.207537   1.02715   
N  3.04     -2.35165     3.89     -0.90297     0.265154  -0.286873  
C  3.20255  -1.84231     5.23331  -0.43425     0.0302869 -0.406678  
C  2.39477  -1.63693     2.89356  -0.311178   -0.366365   0.947626  
C  2.59991  -1.96415     1.55063  -0.391448    0.820873   0.63645   
C  2.01595  -1.19534     0.583484  0.229583   -0.622562  -0.878632  
C  1.12122  -0.167153    0.839154  0.119927   -0.188492   0.731965  
C  0.526628  0.632452   -0.168984 -0.191126    0.720317  -1.64642   
C  0.87375   0.661382   -1.47628   0.620084   -0.419663  -0.2212    
C  0.294567  1.39684    -2.62653  -0.923358    0.456665   0.863806  
C  0.998113  2.27855    -3.45665   0.0849032  -0.0779259  0.092884  
C  0.37777   3.0068     -4.47617   0.506221   -0.672966   1.07748   
C -0.962997  2.80655    -4.66842  -0.46557     0.0638046 -0.0460957 
N -1.64774   3.47973    -5.72974   0.261321    1.47611   -0.785121  
O -1.70225   2.91396    -6.80155  -0.265666   -0.0621254  0.232499  
O -2.01846   4.63261    -5.53129   0.0919032  -1.03042   -0.00145901
C -1.7153    1.99304    -3.8468   -0.165713   -0.348633   0.0858985 
C -1.10721   1.32581    -2.80314   0.222841   -0.206688   0.0554793 
C  0.794909  0.0605246   2.18715   0.402288   -0.0180561  0.167342  
C  1.42284  -0.647825    3.18162   0.40036    -0.200083   0.349029  
H  3.20494  -4.22489     3.07487  -0.18459    -0.5246    -0.258309  
H  4.41313  -3.91414     4.33266  -0.509589    0.390912  -0.24855   
H  4.57781  -3.17307     2.75589   0.554351    0.12613   -0.457016  
H  2.66062  -0.891202    5.30778   0.101048   -0.499911   0.33521   
H  2.92302  -2.56186     6.03695  -0.0268782   0.454201  -0.675345  
H  4.24264  -1.62021     5.28294   1.05918     0.272429   0.750109  
H  3.24214  -2.75155     1.2785    0.469325   -0.56901   -0.354083  
H  2.27722  -1.49745    -0.427772 -0.247507    0.32555   -0.00881343
H -0.195438  1.32749     0.200251 -0.568164    0.326173   0.0167052 
H  1.70606  -0.00411617 -1.74156  -0.250864    0.361924  -0.145926  
H  2.05088   2.44906    -3.2756   -0.00622442 -0.128173  -0.0300802 
H  0.928866  3.72882    -5.03032   0.24946     0.216391  -0.383169  
H -2.76582   1.90528    -4.09044  -0.0161835  -0.129222   0.35024   
H -1.71098   0.721578   -2.12692   0.259576    0.12102   -0.208477  
H  0.106745  0.83952     2.49267  -0.0627775  -0.100765  -0.275349  
H  1.17558  -0.431317    4.22194  -0.0165248  -0.0547443 -0.402275  
36
Energy=-232.990904922 Properties=species:S:1:pos:R:3:forces:R:3
C  2.44499   -0.861583   5.61442   0.805948   0.339172    0.701635  
N  2.69281    0.208806   4.68654  -0.104038   0.214604   -0.982402  
C  3.68527    1.2083     5.0122   -0.403254  -0.171728   -0.379473  
C  2.22242    0.0547029  3.39232  -0.160091   0.61411     0.490589  
C  1.60162   -1.13701    3.00888   0.263289   1.17583    -0.418618  
C  1.21756   -1.29634    1.70713  -0.545871  -0.951239   -0.624502  
C  1.29009   -0.300161   0.745133  1.68871    0.642341   -0.839422  
C  1.31885   -0.455107  -0.730528 -2.85373   -0.0494864   0.2319    
C  0.510826   0.361459  -1.44514   0.522875   0.714885   -0.0541509 
C  0.163038   0.332163  -2.88636  -0.192135  -0.800651    0.0409302 
C  0.285478   1.39206   -3.79362  -0.134875   0.176927    0.114736  
C -0.077122   1.27505   -5.13877   0.360444   0.187027    1.62177   
C -0.536049   0.057418  -5.56477  -0.59529    0.00757407 -0.615934  
N -0.894781  -0.0917863 -6.9426    1.03876   -0.358455   -0.762619  
O -1.81321   -0.824496  -7.24502  -0.0501683  0.200952    0.16267   
O -0.140064   0.446906  -7.74643  -0.675666   0.00800205  0.301216  
C -0.728499  -1.0035    -4.7044   -0.0946582 -0.378179    0.287913  
C -0.427244  -0.860889  -3.36533   0.422135  -0.0629088   0.0109177 
C  1.77148    0.949839   1.17076   0.183723  -0.0700928   0.523862  
C  2.23258    1.11502    2.45339   0.242783   0.0864592   0.744008  
H  1.46412   -0.725844   6.03459  -0.578186  -0.127785    0.342127  
H  3.18009   -0.885205   6.44493  -0.328378   0.210699   -0.458975  
H  2.50372   -1.81463    5.12538   0.166722  -0.505982    0.00428033
H  4.57388    1.06198    4.38546  -0.105061   0.432972   -0.101194  
H  3.29644    2.25182    4.97205   0.287249  -0.723302   -0.104054  
H  3.9548     0.953596   6.01023   0.43873    0.380612    0.874582  
H  1.48324   -1.92844    3.69164  -0.301617  -0.67989     0.251561  
H  0.79285   -2.27483    1.49651   0.0719257  0.145386   -0.480609  
H  1.64071   -1.3811    -1.15449   0.458445  -0.29522    -0.0935975 
H  0.133766   1.23005   -0.888921  0.0162825 -0.2004     -0.409778  
H  0.622189   2.35654   -3.43786   0.126411  -0.0772825   0.0302188 
H -0.0488192  2.1258    -5.77715   0.159147   0.284094   -0.388913  
H -1.09386   -1.92033   -5.14778  -0.121963  -0.0363689   0.293661  
H -0.624427  -1.68398   -2.67937   0.174462   0.262256   -0.178067  
H  1.8673     1.7932     0.497476 -0.0984121 -0.234261   -0.0633135 
H  2.63062    2.08618    2.75121  -0.0846464 -0.360676   -0.0729595 
36
Energy=-233.307650665 Properties=species:S:1:pos:R:3:forces:R:3
C  6.6409      1.48632      0.121994 -0.392892   0.145135   0.0917202 
N  6.10819     0.194378    -0.217492 -1.85095   -0.15112    0.334158  
C  6.99333    -0.948292    -0.161886 -0.209684   0.304225  -0.0465213 
C  4.73118     0.0398672   -0.21894   0.606083  -0.187778  -0.497421  
C  3.90632     1.09711      0.174048 -0.403935  -1.3119    -0.221485  
C  2.55627     0.896204     0.240844 -0.528601   1.06654    0.0559489 
C  1.91893    -0.263378    -0.174159  0.734706  -0.803385  -0.39315   
C  0.529295   -0.549463    -0.112811 -1.7497     1.03507    0.587806  
C -0.40106     0.38739      0.18231  -0.0626286  0.656712   0.246889  
C -1.8812      0.312842     0.23646   0.255355  -1.22801   -0.422495  
C -2.66119     0.599116     1.36392  -0.0553703  0.0611813  0.160324  
C -4.04907     0.431311     1.37945   1.8023     0.18759    0.119807  
C -4.64528     3.13783e-05  0.224782 -0.846502   0.121363  -0.173264  
N -6.07129    -0.103427     0.184368 -0.236316  -0.968596  -0.373028  
O -6.69077     0.211932     1.17867  -0.163321   0.203786  -0.0669453 
O -6.57262    -0.597396    -0.820916  0.0941005  0.484139   0.495513  
C -3.92149    -0.34873     -0.896522  0.401605   0.027469  -0.499542  
C -2.54593    -0.239893    -0.883292  0.0555031  0.10925   -0.0223442 
C  2.73682    -1.27005     -0.715498  0.562657  -0.020883   0.399967  
C  4.10188    -1.12328     -0.72592   0.631899   0.0149707  0.136851  
H  7.07438     1.43588      1.10516   0.392932   0.20043    0.609691  
H  5.8628      2.27704      0.123903  0.863619  -0.615896  -0.140273  
H  7.38451     1.78919     -0.589497  0.580072   0.0249466 -0.430744  
H  7.72722    -0.822915     0.644044 -0.310288  -0.235213   0.103385  
H  6.46894    -1.93057     -0.118505  0.400735   0.985442   0.214226  
H  7.5148     -0.849364    -1.08484   0.945742  -0.661808  -0.885126  
H  4.31532     2.01852      0.474465 -0.158162   0.672209   0.425222  
H  2.00642     1.76005      0.606354 -0.254232  -0.314414   0.00511878
H  0.235687   -1.57181     -0.209755 -0.140052  -0.426075  -0.339585  
H  0.00653777  1.38759      0.380983 -0.390229  -0.275973   0.0147892 
H -2.17465     0.911572     2.27815   0.0492396  0.0893849 -0.0841961 
H -4.59644     0.578894     2.27983  -0.338955   0.2059     0.304671  
H -4.49408    -0.67532     -1.7545    0.260812  -0.108829  -0.0531197 
H -1.97296    -0.560489    -1.75268  -0.115942   0.183793   0.279516  
H  2.33734    -2.21335     -1.06813  -0.186921   0.238424  -0.0196956 
H  4.7176     -1.93185     -1.12266  -0.242678   0.291927   0.0833311 
36
Energy=-232.813387714 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82993   0.15148   1.32246    0.917746   -0.00864347 -0.686207  
N  6.04273   0.793938  0.304799  -1.14124    -0.164822   -0.00112211
C  6.72636   1.42607  -0.80111   -0.580517   -0.0090907   0.358419  
C  4.6877    0.506741  0.266896   0.347561    0.775839    0.0127627 
C  4.1456   -0.435573  1.14483   -0.55473     0.864408   -1.08579   
C  2.82273  -0.760483  1.03566   -0.870778   -0.813682    0.594438  
C  1.93201  -0.127119  0.182108   0.429506    0.126589   -1.91254   
C  0.616363 -0.558141 -0.323982  -1.08017     0.31605     2.51196   
C -0.43763   0.178575  0.0963703 -0.33245    -0.0166514  -0.5089    
C -1.87629  -0.123262 -0.0759617  0.20699     0.651505   -0.255412  
C -2.34576  -1.15729  -0.895646  -0.120725   -0.119328   -0.164504  
C -3.70778  -1.42814  -1.0573     1.60077     0.341973    0.169541  
C -4.59228  -0.658116 -0.350587  -0.419144    0.0131875  -0.426997  
N -5.98733  -0.948174 -0.484649  -1.03984    -0.403377    1.08403   
O -6.71784  -0.148983 -1.0319     0.33316    -0.158462   -0.0465235 
O -6.37063  -1.96443   0.0865352  0.228576    0.464113   -0.675497  
C -4.18913   0.407158  0.427542   0.00615431  0.260824    0.251967  
C -2.84636   0.707412  0.532451   0.372207   -0.195027    0.187673  
C  2.44573   0.928322 -0.590894   0.580045   -0.028       0.0771269 
C  3.78555   1.22599  -0.554553   0.784051    0.156403    0.0762589 
H  7.21884   0.90871   1.98004    0.349931    0.3193      0.472374  
H  7.68401  -0.420753  0.905579  -0.26875     0.292838   -0.0400863 
H  6.2361   -0.546336  1.88042    0.358079    0.0213925   0.253141  
H  6.08108   1.37582  -1.68708    0.245239    0.356364    0.229472  
H  7.08187   2.45977  -0.584739  -0.390477   -0.597878   -0.122422  
H  7.5548    0.780106 -0.974237   1.09998    -0.179771   -0.490834  
H  4.75336  -0.936878  1.84185   -0.131828   -0.605905    0.569076  
H  2.50859  -1.53925   1.72632   -0.41659    -0.00236516 -0.301549  
H  0.453792 -1.54498  -0.698818   0.271904   -0.337861   -0.308901  
H -0.167122  1.12902   0.575409  -0.504725   -0.398625   -0.0755931 
H -1.63795  -1.73934  -1.47044   -0.0301857  -0.00939185  0.112626  
H -4.0282   -2.16667  -1.753     -0.184864   -0.437568   -0.17207   
H -4.97171   0.947065  0.943997   0.255658    0.265421   -0.00715679
H -2.53351   1.57734   1.10887   -0.0479283  -0.322371   -0.113569  
H  1.83297   1.48682  -1.28829   -0.13779    -0.170594    0.19498   
H  4.16608   2.02924  -1.18723   -0.134823   -0.246793    0.239821  
36
Energy=-233.01124425 Properties=species:S:1:pos:R:3:forces:R:3
C  5.70001   3.67271   0.544396  -0.205627   -0.279256   0.549143  
N  5.02725   3.06523  -0.572061  -0.121493   -0.232413   0.909824  
C  5.72424   3.10925  -1.83926   -0.647303    0.128592   0.225399  
C  3.96939   2.21083  -0.305669   0.158497    0.623385  -0.653119  
C  3.63254   1.90207   1.01486   -0.549272   -0.381664  -1.28698   
C  2.63754   0.99573   1.25147   -0.487828   -0.48198    1.07363   
C  1.84017   0.437432  0.263758   0.698269   -1.19883   -1.44958   
C  1.02697  -0.79713   0.29415   -1.55613     1.48693    1.50343   
C -0.291533 -0.642234  0.0335519 -0.29284    -0.545273  -0.332323  
C -1.37176  -1.63716   0.217345   0.220257    0.391801  -0.736162  
C -1.1273   -2.97122   0.566661  -0.066892   -0.445153   0.00851581
C -2.15452  -3.90576   0.728045   1.5182      1.09116   -0.351111  
C -3.44024  -3.46461   0.563611  -0.62048    -0.529459   0.336341  
N -4.50973  -4.38426   0.800714  -0.83705     0.296426  -0.673208  
O -4.24966  -5.56856   0.841013  -0.00755614 -0.0555699  0.265136  
O -5.64367  -3.91815   0.854153   0.523544   -0.359438   0.195436  
C -3.73606  -2.17715   0.166423  -0.0248094   0.661366   0.0162035 
C -2.71306  -1.27715  -0.051926   0.128543    0.183547   0.192352  
C  2.07791   0.867758 -1.05294    0.439655    0.324176   0.0011503 
C  3.1187    1.72041  -1.32636    0.588779    0.502141  -0.129728  
H  6.73317   3.37356   0.531783   0.642922   -0.0321872  0.141075  
H  5.26147   3.37163   1.51791    0.656199    0.48239   -0.80438   
H  5.62913   4.74195   0.493414   0.0639704   0.727962  -0.166016  
H  5.30336   3.93332  -2.42884    0.514714    0.114198  -0.0650195 
H  6.83686   3.14123  -1.78648   -0.920554    0.137686   0.269665  
H  5.40265   2.19965  -2.28956    0.259392   -0.768708  -0.952189  
H  4.17283   2.31039   1.81978    0.0221355  -0.0869421  0.8047    
H  2.4857    0.783472  2.30696   -0.271934   -0.38534   -0.193858  
H  1.36134  -1.66102   0.825827   0.441038   -0.26743    0.0645979 
H -0.557853  0.327204 -0.40834   -0.281181   -0.512756   0.29093   
H -0.10587  -3.31342   0.665396  -0.0660398   0.0601789  0.0956342 
H -1.9245   -4.92837   0.910934  -0.00902692 -0.441129   0.265831  
H -4.78597  -1.93472   0.0686769  0.130645    0.201478  -0.177682  
H -2.946    -0.275358 -0.411186   0.117352   -0.26606    0.165423  
H  1.5104    0.492515 -1.89607   -0.087018   -0.0572954  0.263445  
H  3.30274   2.01558  -2.36042   -0.0710813  -0.0865403  0.333496  
36
Energy=-232.915356675 Properties=species:S:1:pos:R:3:forces:R:3
C  5.13952   -0.783104  -4.17248   0.786796  -0.0240266  0.132719 
N  4.75583    0.334439  -3.35267   0.205835  -0.916997   0.257531 
C  5.04436    1.65272   -3.87324   0.0641766 -0.0802074  0.634502 
C  3.86794    0.098041  -2.31547   0.927832   0.590734  -0.179113 
C  3.32333   -1.1761    -2.13502  -0.156834   1.09824    0.738769 
C  2.38976   -1.36622   -1.15534   0.0324445 -1.14327    0.116084 
C  2.02196   -0.400473  -0.230614 -1.82399    1.04594   -0.450155 
C  0.723505  -0.57599    0.469913  1.34444    0.346457   1.63069  
C  0.0211986  0.385671   1.11204   0.385376   0.8058    -0.283179 
C -1.05838    0.29741    2.12502  -0.134181  -1.36077   -0.516594 
C -1.01816    0.878555   3.39865   0.139687   0.111088   0.0586864
C -2.03291    0.69153    4.34201   1.42869    0.127375  -1.10484  
C -3.10983   -0.0668452  3.96809  -0.589946   0.115196   0.534945 
N -4.19145   -0.206132   4.89359  -0.671355  -0.930649  -0.260058 
O -3.95579   -0.097725   6.07872  -0.0476274  0.282906  -0.0116177
O -5.28114   -0.522817   4.42644   0.476935   0.328476   0.344885 
C -3.17648   -0.707297   2.74818  -0.129682  -0.0691221 -0.562423 
C -2.14152   -0.568732   1.84604  -0.0161038  0.120198  -0.0356697
C  2.68546    0.835592  -0.316038 -0.222488   0.081494  -0.3378   
C  3.57294    1.07704   -1.33541   0.370995   0.0947302 -0.462436 
H  4.48205   -1.60725   -3.95897   0.27065   -0.215334  -0.614599 
H  6.18197   -1.10902   -3.97819  -0.301131   0.187989   0.104671 
H  5.08515   -0.533474  -5.21441  -0.153401   0.166116  -0.612555 
H  5.40098    2.27003   -3.03923   0.348588   0.0647062 -0.436481 
H  5.72522    1.68413   -4.75482  -0.43594   -0.329216   0.970464 
H  4.07747    2.00876   -4.14147  -0.71846    1.02831   -0.678652 
H  3.57728   -1.96827   -2.77885  -0.197805  -0.821969  -0.0780876
H  1.98832   -2.37632   -1.12841  -0.339384   0.237649   0.273829 
H  0.633339  -1.59297    0.783609 -0.654276  -0.638467  -0.0387865
H  0.265427   1.41098    0.803664 -0.0424166 -0.197683   0.393632 
H -0.148571   1.45155    3.69132  -0.038574   0.0868518 -0.119741 
H -1.92681    1.07972    5.32697  -0.116181   0.284912   0.402678 
H -4.07425   -1.27955    2.55538   0.178413  -0.115571  -0.188141 
H -2.17404   -1.11309    0.902891  0.0471259  0.243379   0.256251 
H  2.47104    1.65567    0.358683 -0.0450214 -0.265089   0.0902221
H  4.05195    2.05521   -1.39884  -0.173179  -0.340181   0.0303641
36
Energy=-233.119685181 Properties=species:S:1:pos:R:3:forces:R:3
C  3.60296    4.77482   2.28607   -0.271183  -0.12253     0.999636 
N  3.71215    4.15477   1.01464    0.836507   2.68306    -0.371732 
C  4.68272    4.68557   0.0962467  0.0984786  0.361379   -0.196076 
C  3.1444     2.95028   0.770929  -1.0525    -2.21733    -0.228859 
C  1.80933    2.86828   0.376988  -0.716551  -0.219852   -0.938537 
C  1.17395    1.66585   0.0534889 -0.415275   0.840473    0.145361 
C  1.83137    0.453648  0.170082   0.525696   0.095413    0.211325 
C  1.26054   -0.838247 -0.102139  -0.474827  -0.47078     0.0333013
C -0.0415917 -1.1213   -0.30403   -0.337259  -0.0935108  -0.25341  
C -0.631064  -2.41952  -0.576336  -0.388174  -0.0106572  -0.178004 
C  0.0780433 -3.56441  -0.978324   0.629432   0.335832    0.598801 
C -0.559852  -4.73573  -1.30371    0.350606   0.372021   -0.106211 
C -1.9464    -4.78029  -1.2686     0.210029  -0.143529   -0.407476 
N -2.63733   -5.93176  -1.70717   -0.597051  -0.570037    0.451748 
O -1.98538   -6.94151  -1.85252    0.273691  -0.470872   -0.31579  
O -3.85025   -5.88343  -1.83846    0.294322   0.182883   -0.104361 
C -2.67517   -3.68666  -0.883898  -0.76554    1.35733     0.502741 
C -2.04192   -2.50086  -0.540142   0.433826  -0.734595   -0.306407 
C  3.15771    0.52359   0.621828  -0.2033     0.71006    -0.0883761
C  3.80046    1.71435   0.910633  -0.219213  -0.253457    0.273584 
H  3.95516    4.104     3.06317    0.539494  -0.278783    0.49514  
H  2.55842    4.88347   2.51501   -0.805381   0.527818    0.195519 
H  4.12003    5.73691   2.42833   -0.230309  -0.465725   -0.579588 
H  5.03914    5.71879   0.386056  -0.694906  -1.16878    -0.442906 
H  5.50818    4.02004   0.0991826  1.54184   -0.500112   -0.0686389
H  4.30374    4.62666  -0.936987  -0.141973   0.553212    0.252445 
H  1.25871    3.77498   0.133436   0.164744  -0.0427871   0.423588 
H  0.131644   1.68942  -0.273512   0.403664   0.0524904   0.055561 
H  1.94953   -1.68199  -0.0651457 -0.0389402  0.249896   -0.0212037
H -0.837132  -0.37621  -0.333562   0.581274   0.263551    0.225262 
H  1.17382   -3.53325  -0.965098  -0.525447  -0.00589796 -0.186778 
H  0.0324126 -5.55726  -1.65097   -0.0767208 -0.409652   -0.0260458
H -3.76488   -3.74801  -0.856315   0.363033  -0.0265862  -0.055942 
H -2.63047   -1.64173  -0.281353  -0.0637724  0.13317     0.125548 
H  3.66521   -0.391319  0.764155   0.587404  -0.735023    0.152405 
H  4.77674    1.64563   1.36766    0.184279   0.221902   -0.265623 
36
Energy=-232.368068773 Properties=species:S:1:pos:R:3:forces:R:3
C  6.71908   0.598977   1.71762    1.13242   -0.0251649   0.0759864
N  6.06869   0.724746   0.460862   0.942343   1.18853    -0.40335  
C  6.7963    0.930836  -0.762802  -0.222579  -0.0370187   0.0100097
C  4.76151   0.384034   0.372834  -2.76895   -0.688201   -0.0376305
C  3.77018   1.30171    0.718442  -0.832835   0.647022   -0.474154 
C  2.40225   1.0399     0.598355   0.268144   0.631821    0.329407 
C  1.94305  -0.196783   0.18004    0.663773  -0.277266   -0.142623 
C  0.571243 -0.575521  -0.0590182 -1.28828    0.334499    0.724047 
C -0.49723   0.245664  -0.0801638  0.557478   0.535649   -2.44467  
C -1.8797   -0.0788983 -0.52589   -0.601681  -0.774585    2.06717  
C -2.64677   0.0176158 -1.69955    1.79127    0.0277058  -0.0659832
C -3.98888  -0.270959  -1.71476    0.0406695  0.36682     0.218095 
C -4.61354  -0.634461  -0.530103   0.23013    0.00640868 -0.161284 
N -6.0096   -0.84257   -0.466454  -1.07645   -0.827163   -0.613605 
O -6.69379  -0.023004  -1.03736   -0.276801   0.359402   -0.10756  
O -6.45626  -1.8488     0.0615008  0.52027    0.511326    0.157454 
C -3.90293  -0.73899    0.635754   0.601374  -0.324717    1.24247  
C -2.54343  -0.462604   0.661829  -1.08098   -0.073379   -0.829589 
C  2.93466  -1.14461   -0.114054   0.329893   0.631688    0.321318 
C  4.28975  -0.878358  -0.0287471 -0.230509  -0.109416    0.376289 
H  7.753     0.900385   1.58309    0.243091   0.410174    0.0993481
H  6.79977  -0.448402   1.94511   -0.197873  -0.882361    0.722264 
H  6.33293   1.1442     2.59331   -0.372542  -0.0275995  -0.593877 
H  6.56982   1.92308   -1.25546   -0.0112169 -1.04208     0.311145 
H  7.81952   0.906299  -0.485758   1.17837    0.350052    0.0311849
H  6.68926   0.0697542 -1.44232   -0.418967   0.442037   -0.184739 
H  4.03743   2.33538    0.929869   0.174389  -0.329002    0.278547 
H  1.68825   1.82299    0.864553   0.271578  -0.232772   -0.10844  
H  0.370954 -1.64691   -0.0591547  0.121241   0.182959   -0.4411   
H -0.438893  1.33415   -0.0536099  0.595552  -0.134397    0.191326 
H -2.13843   0.266516  -2.63845   -0.232815   0.0100564   0.419679 
H -4.52855  -0.129819  -2.6286    -0.318129  -0.151305   -0.152974 
H -4.41458  -1.03447    1.55385    0.101796   0.0911558  -0.300398 
H -2.01113  -0.509295   1.59239    0.100362  -0.0577549   0.0926669
H  2.60887  -2.11038   -0.389794  -0.147357  -0.892894   -0.308168 
H  4.96212  -1.71382   -0.157726   0.213817   0.159772   -0.298255 
36
Energy=-230.762206082 Properties=species:S:1:pos:R:3:forces:R:3
C -3.96857    2.53204  -1.2647     -0.696924     0.0396083  0.347661 
N -2.7137     2.94865  -0.747777   -0.472751     1.47712   -0.359604 
C -2.6082     4.17374  -0.00220386  0.141928     0.217099  -0.300891 
C -1.66803    2.08894  -0.7434      2.05866     -1.79934   -0.216223 
C -0.878349   1.93539  -1.88233     0.960656     0.100566  -0.261131 
C  0.24937    1.11081  -1.93252     0.510883    -0.427879  -0.561824 
C  0.617519   0.332966 -0.848705    0.218695     0.175359   3.67757  
C  1.69369   -0.601762 -0.336627    1.78188     -0.307599  -3.14402  
C  2.60855   -0.714823  0.64657    -0.385369     0.675244   3.60224  
C  3.65389   -1.7037    1.16172    -0.516523    -0.547189  -4.36127  
C  4.68907   -1.65477   2.11104    -1.61763      1.00318    0.387216 
C  5.77538   -2.4915    2.04351    -0.327483     0.0327251 -0.103551 
C  5.87148   -3.38736   0.988082    0.140758     0.702984   0.549427 
N  7.03227   -4.1811    0.850893    0.912648    -1.00124   -0.821778 
O  7.21927   -5.05416   1.66853     0.0740789    0.0919836  0.40687  
O  7.73598   -4.01141  -0.132337   -0.373467     0.189037   0.364242 
C  4.88548   -3.4661    0.0411218  -0.889377    -0.424582  -1.04384  
C  3.77624   -2.63497   0.10521     1.38788     -0.875556   0.786834 
C -0.206507   0.438426  0.281787   -1.30316      1.20293   -0.406607 
C -1.30378    1.27879   0.346761   -0.306744    -0.452334  -0.126063 
H -4.73671    2.79555  -0.54466    -0.472478     0.377275   0.208856 
H -4.00137    1.45773  -1.27158     0.141637    -0.61974   -0.415282 
H -4.2916     2.92329  -2.24235     0.438269     0.0731855  0.0582909
H -2.79721    5.0883   -0.63972     0.442997    -0.813603   0.556574 
H -3.34638    4.12128   0.757188   -1.14425      0.465163   0.953393 
H -1.6602     4.21858   0.558106   -0.10539      0.134352  -0.746289 
H -1.01519    2.60228  -2.73152    -0.300363    -0.310136   0.134024 
H  0.831858   1.06658  -2.8559     -0.114875     0.111752   0.268183 
H  1.85348   -1.20296  -1.23162     0.40328     -0.844427   0.111923 
H  2.5843    -0.150433  1.5792     -1.02733      1.44282   -0.457134 
H  4.5865    -0.972544  2.96305     0.165543    -0.101628  -0.430173 
H  6.55502   -2.37129   2.76739     0.23372     -0.200995   0.170699 
H  4.97922   -4.18437  -0.775758    0.0570286    0.228749   0.216009 
H  3.03392   -2.68168  -0.668256    0.00203833  -0.105718   0.0220154
H  0.0262615 -0.180594  1.1049     -0.000123592 -0.32979    0.822478 
H -1.93804    1.18979   1.21654    -0.018336     0.420621   0.111175 
36
Energy=-231.937639528 Properties=species:S:1:pos:R:3:forces:R:3
C -1.95756  -2.76378   3.82118   -0.853907  -0.0428418  -0.164233  
N -0.748641 -3.20351   3.22176   -0.483233  -1.1078      1.19107   
C -0.362499 -4.58418   3.34381   -0.617602  -0.415827   -0.3023    
C -0.117668 -2.4349    2.30325    1.1362     1.62832    -1.76432   
C  0.748693 -1.42075   2.70975    1.21453    0.0201899   0.0495412 
C  1.47726  -0.626854  1.81918   -0.0221611  0.40034     0.406962  
C  1.32796  -0.763291  0.450118  -1.82426    0.116954    0.127915  
C  1.77826   0.115326 -0.625993   1.52831    1.58605    -1.04515   
C  1.53689   1.404    -0.938247  -1.25672    0.885011    0.85085   
C  1.99366   2.51874  -1.83718    2.45679   -2.32395    -0.991243  
C  1.55353   2.69317  -3.16046   -0.951536  -0.107761    0.648622  
C  2.28694   3.39885  -4.0818    -0.287601  -0.0568741   0.21977   
C  3.51461   3.92523  -3.70562   -0.103164  -0.323118   -0.390732  
N  4.34324   4.5561   -4.66008    0.54891    0.813817   -0.114804  
O  3.81342   4.95419  -5.67327   -0.135053  -0.0318416  -0.526192  
O  5.5194    4.74389  -4.39153   -0.304958  -0.259755    0.00586389
C  3.98079   3.77668  -2.42667    0.332548   0.0890322   1.50908   
C  3.24318   3.07677  -1.48255   -0.407803   0.192581   -0.695385  
C  0.413932 -1.74284   0.0339604  0.138521  -0.147432    0.847882  
C -0.283689 -2.55339   0.911899  -0.0454282  0.260326   -0.0800633 
H -2.78352  -3.32978   3.40241   -0.607979  -0.492525    0.0273743 
H -2.16195  -1.76009   3.49545    0.146479   0.69421     0.156276  
H -2.0431   -2.82693   4.9175     0.495029  -0.00826781 -0.214494  
H -0.171044 -5.11293   2.36283   -0.470179   0.492468    0.906076  
H  0.530637 -4.57862   3.91532    1.37807   -0.364062    0.396471  
H -1.08328  -5.10948   3.99127   -0.0340431  0.0192872  -0.715296  
H  1.0251   -1.33115   3.75864   -0.43867    0.0513878  -0.126417  
H  2.15698   0.1295    2.21891   -0.2257    -0.225661   -0.125044  
H  2.50586  -0.414087 -1.24106    0.048465   0.162074   -0.268574  
H  0.814008  2.03801  -0.424066  -0.570566  -0.910044    1.16671   
H  0.565202  2.30882  -3.43861    0.54447   -0.0615577   0.0600435 
H  1.92243   3.45366  -5.08699    0.0815101  0.235985   -0.312572  
H  4.94603   4.20653  -2.1518    -0.28692   -0.175677   -0.150717  
H  3.64304   2.93467  -0.496967   0.001195  -0.0815505   0.164177  
H  0.247383 -1.83363  -1.00474   -0.258454  -0.174576   -0.896578  
H -1.05056  -3.18637   0.490035   0.13491   -0.336908    0.149427  
36
Energy=-231.413267957 Properties=species:S:1:pos:R:3:forces:R:3
C  3.80754      0.646179   5.20633    0.368324  -0.0552021  1.05804    
N  2.66358      1.21068    4.58015    0.489588   0.709065   0.736813   
C  2.18065      2.51291    4.95582    0.78015    0.362298  -0.110255   
C  2.25811      0.684332   3.4007    -0.841779  -1.10665   -2.52087    
C  1.39523     -0.410767   3.37825   -0.903343  -0.116629  -0.300395   
C  0.890419    -0.969877   2.20064   -0.323937  -0.744169  -0.373257   
C  1.27796     -0.497127   0.959045   1.14944    3.17667   -1.79609    
C  1.0215      -0.638161  -0.527192  -2.3542    -3.01335    0.671269   
C  0.600291     0.0683859 -1.59481   -0.228494   1.42377    0.718891   
C  0.0456271   -0.280377  -2.90627    1.32453   -1.55117   -0.459533   
C -0.672925    -1.47299   -3.09749   -0.195871   0.31294    0.781024   
C -0.97789     -1.94314   -4.35077    0.113768  -0.0463915  0.000565474
C -0.533733    -1.23923   -5.46117   -0.259357   0.112612   0.54377    
N -0.740569    -1.71827   -6.77454   -1.09493   -1.01266   -1.15214    
O -0.000157252 -2.60745   -7.13077    0.328656  -0.0803865 -0.146082   
O -1.68081     -1.31217   -7.43921    0.597848   0.215452   0.539024   
C  0.170572    -0.0735577 -5.31878    0.43088    1.21272    0.129235   
C  0.474096     0.419067  -4.05764   -0.473966  -0.613318   0.404662   
C  2.19149      0.5675     0.973124   0.366802   0.418193   1.83425    
C  2.66722      1.14543    2.13679    0.412822  -0.330455  -0.125653   
H  3.4812      -0.0280608  5.99172   -0.0955686 -0.732295   0.278061   
H  4.26862      1.44897    5.75241    0.799349   0.412663   0.131105   
H  4.56647      0.1115     4.61357   -0.534315   0.430254  -0.318787   
H  2.22647      3.29124    4.13688    0.218552  -0.632987   0.793645   
H  1.16991      2.36977    5.24262   -1.38265    0.185859   0.0600938  
H  2.67436      2.82925    5.88902    0.167169   0.1899    -0.644872   
H  0.938398    -0.760751   4.30205    0.433721  -0.0326081 -0.096473   
H  0.196327    -1.81094    2.26936    0.121097   0.28098    0.0168232  
H  0.960954    -1.7241    -0.598343  -0.14059   -0.370495  -1.01485    
H  0.579725     1.15744   -1.64429    0.390672   0.183494   1.02316    
H -1.05427     -2.00171   -2.21606    0.334277   0.167031  -0.405246   
H -1.48359     -2.88337   -4.43151   -0.248054  -0.182657  -0.271293   
H  0.502716     0.467113  -6.20724   -0.0781797 -0.164071   0.3046     
H  1.06251      1.31163   -3.96508    0.093174   0.161665   0.0675456  
H  2.53857      0.914588   0.0382787  0.395511   0.508488  -0.602326   
H  3.45833      1.87365    2.03406   -0.161101   0.321452   0.245566   
36
Energy=-231.662574294 Properties=species:S:1:pos:R:3:forces:R:3
C  5.8239    -0.855827  -3.17528    0.107133   0.879939   -0.262313 
N  5.30528   -1.69674   -2.15699    1.66685   -1.69071    -1.53631  
C  6.16736   -2.71402   -1.61923    0.115092  -0.341095   -0.144059 
C  4.15053   -1.39289   -1.51919   -2.25021    0.766993    1.12017  
C  2.92426   -1.76777   -2.06697   -0.682366  -0.925535    0.375992 
C  1.69713   -1.53897   -1.43767   -0.543715   0.00750004 -0.274288 
C  1.62375   -0.854521  -0.2371     1.64144    2.41109     0.284121 
C  0.529909  -0.195077   0.517607  -1.85771   -1.00698    -0.143273 
C -0.0645374  1.01143    0.603652   0.0831933 -1.24117    -2.50933  
C -1.4381     1.28038    1.08465    0.46071    0.566964    2.3547   
C -2.73589    1.22241    0.548371   1.39608   -0.927461   -0.770101 
C -3.83373    1.64026    1.25893    0.207694   0.394415   -0.0649987
C -3.65326    2.16766    2.52976    0.130447  -0.253775   -0.244078 
N -4.7325     2.70447    3.26706   -1.48531   -0.332903    0.522239 
O -5.41323    3.52103    2.68776   -0.157389   0.368258   -0.155267 
O -4.98839    2.27717    4.38181    0.628966   0.219451   -0.406387 
C -2.40541    2.24332    3.08856    1.14495    0.00889717  0.789951 
C -1.28922    1.81241    2.38589   -1.3233     0.15587    -0.182519 
C  2.8496    -0.42314    0.291439   0.616501  -0.599912   -0.892429 
C  4.06877   -0.677165  -0.311504  -0.0366804  0.188374   -0.0902261
H  6.15544    0.0842132 -2.74593    0.587929   0.579108    0.257702 
H  5.01254   -0.557559  -3.81403   -0.465325  -0.0549565  -0.744412 
H  6.65528   -1.24672   -3.78292   -0.511011  -0.302118    0.450969 
H  6.93967   -3.06849   -2.36518   -1.11903    0.274306    0.718388 
H  6.66174   -2.28757   -0.783734   1.23162    0.29327     1.08193  
H  5.57341   -3.53253   -1.18111    0.127322  -0.0434385  -0.64232  
H  2.89552   -2.42155   -2.93664    0.17525    0.408514   -0.0214798
H  0.781498  -1.88871   -1.92056    0.27007    0.134836    0.114707 
H  0.0957746 -1.00283    1.10671   -0.741861   0.14505     0.127604 
H  0.283993   1.90844    0.0910008  0.425658  -0.3609     -0.16561  
H -2.87445    0.768017  -0.439664   0.0811514  0.298306    0.371267 
H -4.78948    1.61797    0.776927  -0.358486  -0.0284545   0.11206  
H -2.28906    2.65475    4.09315   -0.0802078 -0.115549   -0.294985 
H -0.314892   1.91772    2.82299    0.12916   -0.0569995   0.056479 
H  2.81578    0.142312   1.1825     0.153092   0.507628    0.757863 
H  4.93594   -0.194275   0.114567   0.232287  -0.326808    0.0482394
36
Energy=-231.922034575 Properties=species:S:1:pos:R:3:forces:R:3
C  3.51054    3.89184   -3.46758   0.322229   0.739532     0.388962  
N  3.74499    2.4925    -3.43528   0.692196   0.644289    -1.92962   
C  4.8393     1.9597    -4.20201   0.370513   0.605738     0.179318  
C  3.15956    1.71924   -2.49088  -1.17309   -1.36096      1.93285   
C  1.8626     1.24208   -2.67671  -0.461582  -1.07231     -0.343162  
C  1.21699    0.393406  -1.77275  -0.47051    0.362596    -0.350781  
C  1.81899    0.0213568 -0.583455  0.319923   1.39877      0.231946  
C  1.20978   -0.667794   0.537796 -1.41168   -1.50817      1.11594   
C  0.0305407 -0.475348   1.16132  -2.13607    1.54004     -0.182315  
C -0.969734  -1.11614    2.10779   3.35698   -2.49868      0.188652  
C -1.34366   -0.682718   3.39134  -0.0200639  1.11177     -0.914717  
C -1.82898   -1.5511     4.33746  -0.0818203  0.242928    -0.33486   
C -1.92002   -2.90116    4.02957   0.261642   0.398319     0.456799  
N -2.31042   -3.82639    5.02321  -0.389267  -1.07128      0.180163  
O -3.21891   -3.50759    5.75721  -0.103707   0.307456     0.40984   
O -1.7791    -4.92554    5.0404    0.0359733  0.401461    -0.118592  
C -1.56473   -3.36505    2.79114   0.0767422 -0.579281    -1.3627    
C -1.085     -2.49578    1.82185  -0.548658   0.0433704    0.931233  
C  3.10172    0.54486   -0.362805 -0.183173   0.0762729   -0.772507  
C  3.75734    1.35775   -1.27045  -0.219273   0.072464     0.225614  
H  4.39623    4.40482   -3.10655   0.620311   0.466454    -0.0674225 
H  2.77014    4.13732   -2.7281   -0.718744   0.0507537    0.108309  
H  3.24162    4.34822   -4.4333   -0.0402908 -0.547069     0.0505548 
H  5.83959    1.98941   -3.67562  -0.711727   0.217544    -0.585054  
H  4.58907    0.951639  -4.41542   0.040286  -1.23752     -0.0262868 
H  4.85147    2.441     -5.19341   0.375433   0.233718     0.517675  
H  1.36756    1.37566   -3.63675   0.126807   0.369404     0.238702  
H  0.209205   0.040927  -2.00514   0.323914   0.105684     0.0761609 
H  1.82142   -1.50093    0.88389  -0.039199   0.000796052  0.167438  
H -0.661939   0.335658   0.934031  0.900495   1.00556     -1.19768   
H -1.3064     0.390231   3.61332   0.250138  -0.476235     0.00376424
H -2.04895   -1.16855    5.31293  -0.223124  -0.110588     0.291064  
H -1.65255   -4.43047    2.56938   0.0753316  0.310271     0.144112  
H -0.772196  -2.8829     0.871188  0.0563113  0.0110938   -0.134178  
H  3.56253    0.313744   0.55867   0.521089  -0.119495     0.784051  
H  4.68631    1.80371   -0.946656  0.205651  -0.134706    -0.303282  
36
Energy=-231.541811128 Properties=species:S:1:pos:R:3:forces:R:3
C  0.725319   5.06581  -2.99933    0.237696   1.20648   -0.501459 
N  1.74301    4.34294  -2.32042    0.929171   0.0636037 -0.778195 
C  3.0063     4.93583  -1.97207   -0.0852286 -0.105896  -0.0970554
C  1.41404    3.15792  -1.75469   -0.780096  -2.59633    1.08899  
C  1.4187     1.9894   -2.51553    0.458509  -0.785005  -0.06079  
C  1.1464     0.724442 -1.98644   -0.0778076 -0.452594  -0.26987  
C  0.785862   0.564645 -0.659901   1.2915     0.84443    1.1547   
C  0.627685  -0.57679   0.275389  -0.318738  -2.26778   -1.26108  
C  1.48743   -1.4817    0.783728   1.90865    1.37461    2.27064  
C  1.32709   -2.59967   1.79173   -2.26952   -0.471291  -2.39354  
C  2.00931   -3.15215   2.88924    0.273855   1.79509   -0.437091 
C  1.70186   -4.39558   3.38332    0.153903   0.0262449 -0.362643 
C  0.713021  -5.14308   2.75948    0.0841676  0.223745   0.0705778
N  0.426325  -6.46721   3.16049   -0.394454  -0.782222   1.17472  
O  1.38489   -7.17689   3.36846    0.354769  -0.325225  -0.0201576
O -0.727674  -6.81016   3.364      0.365426   0.387454  -0.521161 
C  0.0252426 -4.64238   1.68645   -1.00611    0.441468  -0.985967 
C  0.317533  -3.38184   1.18556    0.0702109 -1.1924     1.16914  
C  0.722487   1.74351   0.0979943  0.143325   0.533327  -0.935198 
C  1.02408    2.99317  -0.413702  -0.541674  -0.0813996 -0.121703 
H  1.21158    5.7643   -3.67283    0.142047   0.0558347 -0.562509 
H  0.255991   5.71082  -2.27894   -1.0465     0.448196   0.527869 
H -0.0426674  4.53334  -3.58233    0.618136  -0.357705   0.530785 
H  3.83856    4.65131  -2.68266   -0.656228   0.043786   0.801949 
H  2.85079    5.98356  -2.02126    0.229715   1.26881   -0.271958 
H  3.2546     4.75835  -0.913049   0.177988  -0.455515  -0.460693 
H  1.81594    2.00312  -3.52874   -0.381179   0.232606   0.10672  
H  1.19765   -0.146497 -2.64426    0.0764601  0.252163   0.209344 
H -0.428423  -0.846252  0.272127  -0.124242   0.094882   0.723091 
H  2.56935   -1.35131   0.820674   0.0537694  0.822633  -0.868097 
H  2.76109   -2.53979   3.40084   -0.203757  -0.307264  -0.27429  
H  2.29131   -4.78201   4.18925   -0.0576787 -0.2414     0.280444 
H -0.754128  -5.24584   1.21695    0.253293   0.113846   0.171342 
H -0.202759  -3.02261   0.318545  -0.0691505 -0.0417703 -0.0218914
H  0.403819   1.65308   1.10057   -0.186386   0.0720387  0.936711 
H  0.823306   3.8438    0.220991   0.376162   0.162551  -0.0116755
36
Energy=-231.742597406 Properties=species:S:1:pos:R:3:forces:R:3
C -3.96667    1.02065   -2.23856  -0.57488    -0.320107   0.558937  
N -2.72457    0.832821  -2.89895  -0.855478    0.287873  -1.27108   
C -2.56321    1.36805   -4.22374  -0.0275125  -0.262633  -0.253717  
C -1.628      0.443144  -2.20741   2.14547    -0.715913   1.54078   
C -1.37119   -0.911655  -2.00031   0.8621     -0.665607  -0.522745  
C -0.231226  -1.38863   -1.34672   0.269317   -0.72568    0.319718  
C  0.697223  -0.520569  -0.799281 -0.0298662   3.36167    2.05587   
C  1.87231   -0.506826   0.148914  1.01472    -3.02081   -0.895089  
C  2.44294    0.150124   1.1781   -0.886959    1.41543   -0.0793178 
C  3.66965   -0.0209073  1.96461   0.0535054  -1.88403   -0.133875  
C  4.81743   -0.604584   1.40148  -0.194773    0.462456  -0.613191  
C  5.87604   -1.01442    2.17356  -0.153323    0.0799649 -0.250967  
C  5.79608   -0.880821   3.55251   0.097057   -0.474015  -0.438502  
N  6.82367   -1.39738    4.37286   0.503889    0.14031    1.01791   
O  7.96332   -1.27449    3.98319   0.360863   -0.2076    -0.335009  
O  6.5263    -1.86066    5.46267  -0.145806    0.0749028 -0.391957  
C  4.69502   -0.318712   4.14143  -1.13639     0.642537   0.573152  
C  3.6239     0.111347   3.37134   0.462984   -0.095535  -0.68163   
C  0.415653   0.84515   -0.953178 -1.49911     0.115045  -0.98808   
C -0.694151   1.32095   -1.62875  -0.00933673  0.0657641  0.236441  
H -3.86925    0.842523  -1.17239   0.345783    0.210427   0.285467  
H -4.60929    0.221258  -2.55994  -1.02357    -0.301511  -0.424689  
H -4.48061    1.98714   -2.36095   0.437351   -0.0801331 -0.275423  
H -3.34523    0.984303  -4.94469   0.913459    0.141153   0.684476  
H -2.65898    2.42037   -4.13546  -0.438126    1.50338   -0.396009  
H -1.53053    1.22926   -4.58288  -0.546643   -0.521001   0.00258435
H -1.97502   -1.66212   -2.50705  -0.155171    0.275226   0.314755  
H -0.0897879 -2.46768   -1.24911  -0.0858779   0.280008  -0.00157715
H  2.39911   -1.38189   -0.231514  0.904565   -0.352329   0.668613  
H  2.03748    1.05424    1.63319  -1.04404    -0.0633897 -0.445377  
H  4.88964   -0.670059   0.309516 -0.134342   -0.137549   0.513271  
H  6.70018   -1.49775    1.69036   0.41044    -0.0636087  0.112739  
H  4.65818   -0.216761   5.22782   0.0147904  -0.0934126 -0.355508  
H  2.75213    0.511116   3.85267  -0.163776    0.115807   0.0335093 
H  1.08462    1.52689   -0.503069  0.367414    0.732009   0.245288  
H -0.878228   2.3842    -1.58062  -0.0587252   0.0809007 -0.409773  
36
Energy=-232.18348727 Properties=species:S:1:pos:R:3:forces:R:3
C  4.29005    0.69696   -4.63154    0.708196   -0.0742857  -1.12139  
N  4.79465    0.242002  -3.38331    0.291046   -0.478273    0.203032 
C  6.19945    0.23802   -3.07218   -0.0873274   0.434058    0.125043 
C  3.9229     0.116369  -2.35529   -1.9874     -0.232886    2.23564  
C  3.19082   -1.05923   -2.19297    0.230753   -0.892074    0.805083 
C  2.31697   -1.28139   -1.12469   -0.335337   -0.367222   -0.194018 
C  2.07506   -0.299211  -0.180205  -0.556002    1.60406    -1.29795  
C  1.02357   -0.159664   0.83885   -0.85627    -1.07505     1.43137  
C -0.29297    0.128626   0.845099  -0.233627    0.661988   -1.26518  
C -1.33956    0.170128   1.87237    0.638562   -1.25028     1.14915  
C -1.03174    0.469784   3.21052    0.454412    0.472995   -0.394437 
C -1.93111    0.259799   4.22629    0.143179    0.110285   -0.0622305
C -3.16673   -0.297014   3.92805    0.295059    0.53635     0.263722 
N -4.10176   -0.592547   4.9463     0.084486   -0.131106    1.44879  
O -4.6048    -1.69283    4.90081   -0.503754   -0.270733   -0.219846 
O -4.2698     0.191933   5.86668    0.166342   -0.0302693  -0.577407 
C -3.50577   -0.604881   2.63755   -0.307378   -0.239318   -1.33111  
C -2.61066   -0.385492   1.60027    0.54251     0.381061    0.513661 
C  2.76436    0.907894  -0.369721   0.395946   -0.535927   -0.626371 
C  3.65561    1.11947   -1.40671   -0.280821   -0.00684506 -0.0131749
H  4.39797   -0.102283  -5.35783   -0.29173    -0.550062   -0.494839 
H  4.98527    1.43805   -4.98184    0.130906    0.996693   -0.386064 
H  3.2603     1.07813   -4.71837    0.494032   -0.193638    0.78955  
H  6.48316   -0.459183  -2.22839   -0.622848    0.971317   -0.854638 
H  6.67342   -0.0852494 -3.96391    0.798617   -0.699565   -0.826623 
H  6.57333    1.26577   -2.93578    0.124491   -0.0588416   0.642274 
H  3.41516   -1.92773   -2.80938   -0.148945    0.386865   -0.184142 
H  1.80075   -2.24182   -1.05426    0.129767    0.308146   -0.0388078
H  1.47328   -0.436103   1.79244   -0.2861      0.0423757   0.366828 
H -0.858735   0.446302  -0.0312061  0.846299   -0.333108   -0.776145 
H -0.0695373  0.945949   3.43259   -0.370097   -0.397111   -0.0897728
H -1.61925    0.460776   5.2306    -0.220003    0.0996666   0.365385 
H -4.48687   -1.03478    2.42624    0.335445    0.112275    0.0852571
H -2.87747   -0.671314   0.600977  -0.00656632  0.00759261 -0.202909 
H  2.56054    1.68902    0.310847  -0.0976807   0.791588    0.522246 
H  4.03507    2.12331   -1.52927    0.381844   -0.100726    0.0100181
36
Energy=-234.089225333 Properties=species:S:1:pos:R:3:forces:R:3
C  5.59494  -3.57714    0.32406    0.173289    0.389668  -0.265211 
N  5.46475  -2.25426    0.896415  -0.21127     0.0281724 -0.238012 
C  6.59597  -1.64294    1.54889   -0.300431    0.0126541  0.052225 
C  4.30762  -1.54229    0.730925  -0.218735    0.202482  -0.276763 
C  3.47259  -1.74178   -0.389389  -0.0948864   0.187856  -0.0500505
C  2.30268  -1.03422   -0.5613     0.142316    0.0429471  0.497441 
C  1.88079  -0.0917885  0.393539   0.160518   -0.0583198 -0.18258  
C  0.667119  0.676501   0.308929  -0.297759   -0.320853  -0.624253 
C -0.278935  0.551741  -0.659802   0.250724    0.307665   0.605286 
C -1.5114    1.30003   -0.758979   0.0940587  -0.283523  -0.12828  
C -1.9924    2.15711    0.243152  -0.0256057  -0.0632996 -0.155901 
C -3.17162   2.84304    0.0637786 -0.0712989   0.241701   0.365167 
C -3.91683   2.68127   -1.09923    0.168274   -0.294223  -0.284835 
N -5.15533   3.3743    -1.25564    0.401105   -0.0805936  0.247511 
O -5.53224   4.06058   -0.328055  -0.161252    0.195256   0.168915 
O -5.75552   3.23534   -2.29638   -0.275725   -0.0403545 -0.417719 
C -3.46942   1.81155   -2.1024    -0.167331    0.0512933  0.109264 
C -2.29259   1.12682   -1.91869    0.0858703   0.0378062 -0.152016 
C  2.73337   0.122429   1.48267   -0.0389668   0.0217554  0.0425037
C  3.91344  -0.553384   1.6512     0.140014   -0.368249   0.119566 
H  5.97526  -4.27167    1.06703    0.199766   -0.0454926  0.137162 
H  6.25239  -3.59753   -0.565402  -0.0745804   0.0659508  0.308942 
H  4.61335  -3.92202    0.0175057 -0.058721   -0.083617   0.0460017
H  6.55431  -0.558056   1.47277   -0.168511    0.0596619 -0.0976285
H  6.63622  -1.8932     2.60487    0.105878   -0.188975   0.297194 
H  7.50698  -1.95392    1.06727    0.387519   -0.303432  -0.165823 
H  3.78211  -2.4098    -1.18042   -0.0320111  -0.0548059  0.0961905
H  1.69339  -1.20788   -1.42714    0.00516983 -0.084254  -0.210961 
H  0.554151  1.39577    1.09944   -0.1636      0.163382   0.129736 
H -0.104447 -0.157148  -1.45126   -0.0618064  -0.0684522 -0.110523 
H -1.44684   2.25606    1.16757    0.0107608   0.0903752 -0.0241636
H -3.55052   3.52451    0.823734   0.107508   -0.206435  -0.150816 
H -4.06867   1.67208   -2.99526    0.0786073   0.0685595  0.149845 
H -1.94961   0.452381  -2.70012   -0.0327493   0.13526    0.212864 
H  2.43113   0.830954   2.2323    -0.0172927   0.188171   0.168775 
H  4.49557  -0.393713   2.55255   -0.0388467   0.0542612 -0.219052 
36
Energy=-233.433825567 Properties=species:S:1:pos:R:3:forces:R:3
C  6.19152    0.430775   2.73943  -0.0326837  0.172324   0.601001  
N  4.87113    0.185545   3.27933  -0.286582  -0.398     -0.467587  
C  4.64807    0.159558   4.70369   0.371274   0.0978754 -0.159265  
C  3.80365    0.0645153  2.43134  -0.34033    0.184882  -0.259954  
C  3.77909    0.714803   1.17886  -0.261288   0.0104257 -0.0119033 
C  2.71158    0.593773   0.315911 -0.123336  -0.340692   0.357497  
C  1.60365   -0.207761   0.644406  0.0838859  0.498702   0.155604  
C  0.434652  -0.3783    -0.178237 -0.303638   0.428841  -1.14193   
C  0.159778   0.317146  -1.31394   1.05869    0.864696  -1.06655   
C -0.863154   0.254607  -2.36239  -0.993376  -1.26928    1.91032   
C -0.90121    0.664581  -3.70428   0.516856   0.104935   0.750616  
C -2.01986    0.431195  -4.4707   -0.107877  -0.0296418 -0.353129  
C -3.13713   -0.191199  -3.92443   0.149719  -0.0326644  0.485081  
N -4.30328   -0.394035  -4.72293   0.302522  -0.0355897 -0.113     
O -4.14011   -0.576263  -5.91188   0.0355355  0.0597606 -0.236692  
O -5.37986   -0.370521  -4.17238  -0.326458  -0.0743791  0.262953  
C -3.13162   -0.586175  -2.58022  -0.330649   0.174915  -0.139656  
C -2.01359   -0.349495  -1.81763  -0.666841  -0.408667  -0.412523  
C  1.62356   -0.820098   1.90283   0.0074408 -0.148456  -0.0785269 
C  2.66559   -0.685007   2.78239   0.313616  -0.138796  -0.128547  
H  6.15208    0.53506    1.65933   0.036038  -0.24186    0.122664  
H  6.92258   -0.356221   3.00398  -0.448674   0.113174  -0.0082293 
H  6.55073    1.36758    3.1515    0.351649   0.320692   0.0848429 
H  4.64788    1.16573    5.11857  -0.0060248  0.367852   0.00478666
H  3.69849   -0.299011   4.96322   0.164305   0.0161651 -0.0720435 
H  5.45141   -0.374002   5.18176   0.336507  -0.399297   0.27498   
H  4.57782    1.38957    0.905935 -0.0228885 -0.0976261 -0.046477  
H  2.72379    1.10538   -0.62705   0.0890994  0.137306  -0.140782  
H -0.22707   -1.1512     0.167836 -0.193599  -0.239506  -0.0285634 
H  0.833194   1.10674   -1.60104   0.749474   0.171248   0.225082  
H -0.0587334  1.18821   -4.12621   0.117037  -0.0434365 -0.0615692 
H -2.05984    0.727593  -5.51763   0.0716123 -0.0268749  0.279949  
H -4.0157    -1.04831   -2.15526   0.0868381  0.0572326 -0.124426  
H -2.01426   -0.657499  -0.774435 -0.0408491  0.13633   -0.373801  
H  0.793377  -1.44569    2.17618  -0.206556  -0.11256    0.120294  
H  2.6535    -1.24187    3.71329  -0.150452   0.119972  -0.210514  
36
Energy=-232.96682837 Properties=species:S:1:pos:R:3:forces:R:3
C  6.51455  -2.21284     1.15336    0.33187    0.465839   -0.154212  
N  5.79892  -0.98181     1.41283    0.0864333 -0.160315    0.591252  
C  6.48957   0.166049    1.94664    0.29421   -0.600476    0.257152  
C  4.48302  -0.867257    1.05432   -0.561324   0.107093   -0.434598  
C  3.94765  -1.59586    -0.0295115  0.157968   0.162242    0.281106  
C  2.62277  -1.49176    -0.393857  -0.949452   0.529636    0.478857  
C  1.73933  -0.663245    0.320972   1.36033    1.48837    -0.0903805 
C  0.35788  -0.235462    0.0826159 -1.37977   -0.314152   -1.53559   
C -0.187547  0.774769   -0.646057   1.58628   -0.752034    1.63158   
C -1.58343   1.07737    -0.909717  -0.920093  -0.796839   -0.307472  
C -2.59672   1.22624     0.050122   0.658916  -0.189207   -0.296234  
C -3.90497   1.39559    -0.341088  -0.633135   0.0364629  -0.00544992
C -4.24796   1.39817    -1.68884    0.869764  -0.117269   -0.0329915 
N -5.61488   1.54334    -2.07499   -0.489026  -0.12936    -0.0528789 
O -6.3975    0.701668   -1.68441    0.0947494  0.0532834   0.143292  
O -5.91111   2.48782    -2.76989    0.0970295  0.121964   -0.194758  
C -3.25693   1.22568    -2.66405   -0.57172    0.18345     0.13181   
C -1.95209   1.05475    -2.26941    0.30783    0.295926    0.162203  
C  2.28852   0.0803385   1.37191    0.22394   -0.144008    0.0527987 
C  3.61014   0.00815533  1.72659    0.327072  -0.513676    0.220276  
H  5.84686  -3.06703     1.21324   -0.115741  -0.00119546  0.165296  
H  7.3679   -2.36737     1.84017   -0.532731   0.278165   -0.144912  
H  6.90723  -2.16733     0.143324   0.392186  -0.246964   -0.400522  
H  7.26513  -0.147212    2.64297    0.121141  -0.165467    0.0594108 
H  6.96783   0.759915    1.17339    0.0439961  0.157056   -0.320571  
H  5.80187   0.779902    2.50239   -0.0691294  0.308069    0.0540681 
H  4.5976   -2.19894    -0.647293  -0.0338882 -0.0887037   0.15795   
H  2.24956  -2.05694    -1.22594   -0.0558038 -0.103655   -0.260392  
H -0.260637 -1.00743     0.502754  -0.962349  -0.0638076   0.0294209 
H  0.467786  1.54495    -1.01585    0.393882  -0.0333327  -0.382059  
H -2.34945   1.1807      1.09834    0.0512959  0.0877432   0.0325924 
H -4.70086   1.52919     0.389796   0.248036  -0.0768303  -0.104661  
H -3.53591   1.20402    -3.71165    0.0463066  0.0214921   0.157674  
H -1.18633   0.920714   -3.03017   -0.13003   -0.0187231   0.240378  
H  1.63391   0.715163    1.94092   -0.102268   0.224289    0.0813214 
H  3.96      0.555715    2.59525   -0.18677   -0.00506585 -0.210751  
36
Energy=-233.198062042 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0901064 -4.17527   3.95554  -0.125171    0.376291   0.0385171 
N -0.66758   -3.55257   2.78361  -0.110023    0.0648517  0.408379  
C -2.02068   -3.85242   2.38525   0.145723   -0.32487    0.37048   
C  0.02606   -2.5813    2.11373   0.241301    0.551766  -0.0364489 
C  0.973581  -1.76623   2.76949  -0.114795   -0.0887331 -0.239143  
C  1.68118   -0.790157  2.10204   0.303266    0.28602   -1.07554   
C  1.49993   -0.580958  0.723181 -2.19614     0.0852363 -1.15572   
C  1.96186    0.399137 -0.279468  1.49254     0.873734   1.30188   
C  1.38654    1.31825  -1.09999   0.268949   -1.26253    0.965894  
C  2.07319    2.318    -1.88597  -0.0832591  -0.0113164 -0.157795  
C  3.44893    2.58058  -1.79328  -0.257021   -0.0203756 -0.0373182 
C  4.02721    3.54508  -2.58611   0.402393    0.245234   0.0579715 
C  3.25729    4.29033  -3.47262  -0.499481   -0.250364   0.130681  
N  3.86815    5.30937  -4.2645    0.111503    0.0179149  0.156801  
O  4.7417     5.97249  -3.74429   0.176901   -0.0374146  0.0727829 
O  3.47828    5.45528  -5.40002  -0.255801    0.0594408 -0.304219  
C  1.87776    4.06343  -3.56394   0.320841    0.188546  -0.121212  
C  1.30369    3.101    -2.76912  -0.0896543  -0.227463   0.0101659 
C  0.533527  -1.37141   0.090535 -0.487254   -0.508426   0.35233   
C -0.197589  -2.32574   0.748116  0.00798801 -0.632938   0.217321  
H -0.752439  -4.95176   4.32623  -0.0766872   0.060946   0.0359866 
H  0.12306   -3.45751   4.7699   -0.250248   -0.257075  -0.210785  
H  0.846892  -4.64337   3.67385   0.309867   -0.106774  -0.00374658
H -2.50994   -4.47816   3.12928   0.0930502   0.0239153  0.139298  
H -2.62661   -2.95962   2.26246   0.0397953   0.254827  -0.0819832 
H -2.00955   -4.41268   1.46623  -0.178105   -0.264992  -0.596366  
H  1.10545   -1.84637   3.83906   0.111319   -0.0933759 -0.12767   
H  2.39114   -0.185327  2.63233   0.124037    0.199971   0.195372  
H  3.02995    0.350011 -0.170995  0.787062    0.723799  -0.484461  
H  0.314928   1.30522  -1.20424  -0.243922    0.0782244  0.087435  
H  4.04801    2.04097  -1.07781   0.0400921  -0.0599406 -0.0884717 
H  5.09554    3.74991  -2.53892  -0.258707   -0.0578369  0.05856   
H  1.28056    4.6657   -4.23949   0.120459   -0.10005    0.0717093 
H  0.232241   2.92884  -2.84323   0.244467    0.0130192  0.069726  
H  0.380702  -1.2386   -0.96507  -0.128721    0.0106638 -0.161059  
H -0.8811    -2.95441   0.187399  0.0134348   0.190078   0.140654  
36
Energy=-232.678243611 Properties=species:S:1:pos:R:3:forces:R:3
C  7.08913  -0.577976  0.168693   0.188307   0.484706  -0.200817  
N  6.07911   0.444609  0.33932    0.123214  -0.283388   0.34446   
C  6.45381   1.82052   0.55376    0.545186  -0.400884   0.176327  
C  4.75575   0.126153  0.195906  -0.534465  -0.0984951 -0.272057  
C  4.33745  -0.926835 -0.645765  -0.0552401  0.264021   0.151536  
C  3.00798  -1.25874  -0.791589  -1.14529    0.127801   0.553224  
C  2.00844  -0.567691 -0.0835988 -0.185194   2.63806    0.824169  
C  0.530476 -0.548138 -0.0247411 -0.663088  -1.6774    -1.478     
C -0.464593  0.378267 -0.0498859  2.42353   -0.616921  -0.623934  
C -1.88867   0.182418 -0.248555  -0.928006  -0.588687   0.876409  
C -2.52574  -0.312943 -1.39702    0.699726   0.19725    0.494936  
C -3.88137  -0.5485   -1.39269   -0.640616   0.0534559 -0.173586  
C -4.64498  -0.278247 -0.262225   0.885253   0.3487     0.209873  
N -6.05631  -0.492919 -0.289539  -0.532559  -0.37872    0.194917  
O -6.49296  -1.3956    0.394529   0.070723   0.089023   0.0777622 
O -6.7305    0.228386 -0.988014   0.0909628  0.0950133 -0.175827  
C -4.03497   0.240693  0.887347  -0.589607  -0.108534  -0.312395  
C -2.68151   0.47654   0.878422   0.193887  -0.0258226 -0.122874  
C  2.43161   0.496291  0.721293   0.949802   0.273093   0.105512  
C  3.74745   0.85536   0.853014   0.492443  -0.136982   0.275832  
H  6.65357  -1.5687    0.257016  -0.056621   0.0450128  0.208179  
H  7.92642  -0.481841  0.885285  -0.523759   0.117603  -0.13688   
H  7.49743  -0.481722 -0.831539   0.424239  -0.163586  -0.389333  
H  7.52072   1.8988    0.753968   0.085364  -0.172303  -0.0438049 
H  6.23725   2.45     -0.304256  -0.190768   0.0610391 -0.2371    
H  5.94539   2.203     1.42199   -0.201316   0.347359   0.337631  
H  5.06026  -1.44815  -1.25696   -0.0234093 -0.0418376  0.127936  
H  2.72442  -2.06249  -1.44323   -0.042256  -0.195822  -0.245554  
H  0.30558  -1.59864  -0.0544504 -1.27057   -0.513904  -0.237999  
H -0.192109  1.41771   0.0186347  0.17856    0.34823   -0.00116284
H -1.95214  -0.483607 -2.29359    0.0826731 -0.142758   0.0258446 
H -4.38856  -0.948261 -2.2693     0.214211   0.139113   0.142729  
H -4.64123   0.472022  1.75607    0.0951607 -0.0710996 -0.107832  
H -2.21255   0.879944  1.77311   -0.0510022 -0.112623  -0.239806  
H  1.68936   1.03615   1.28067   -0.0153661  0.157198   0.0893612 
H  4.01831   1.64385   1.54708   -0.0941093 -0.0569122 -0.217682  
36
Energy=-232.956750361 Properties=species:S:1:pos:R:3:forces:R:3
C  5.16813   -0.183387   4.2364   -0.146499    0.11277     0.0909845
N  3.98661    0.61565    3.99031   0.16795    -0.332188   -0.427124 
C  3.52542    1.56415    4.97369  -0.0570766  -0.63549     0.201913 
C  3.37634    0.553133   2.76682  -0.125937    0.171685   -0.631612 
C  4.09927    0.23395    1.59735  -0.191478    0.295679    0.117565 
C  3.49228    0.162528   0.362297 -1.0448      0.0977245  -0.513782 
C  2.11097    0.386295   0.221576 -1.6578     -0.591741    1.70894  
C  1.12009    0.237878  -0.860289  1.11324    -0.558688   -1.76015  
C -0.0316255 -0.455982  -1.06311   1.90536     0.28757     0.871256 
C -0.760368  -0.629803  -2.30295  -0.529244    0.895481   -0.339509 
C -0.174425  -0.678481  -3.57751  -0.0736551   0.138347    0.617951 
C -0.962836  -0.764067  -4.70193  -0.224671   -0.0789958  -0.584704 
C -2.34949   -0.779595  -4.59684   0.325244    0.163866    0.994338 
N -3.15233   -0.830093  -5.77649  -0.414008   -0.333375   -0.567337 
O -3.50885   -1.9257    -6.15858   0.0543595   0.0629516   0.106803 
O -3.42762    0.212308  -6.32449   0.0743774   0.13718     0.0750933
C -2.9572    -0.706199  -3.33659  -0.0509038  -0.0178604  -0.636594 
C -2.16663   -0.618697  -2.21637   0.255288   -0.337975    0.221616 
C  1.4107     0.735519   1.38203   0.279992   -0.105931    0.588054 
C  2.00711    0.838229   2.61143   0.308915   -0.10428     0.527322 
H  6.05926    0.428382   4.13311   0.421986    0.0568991  -0.0831258
H  5.25244   -1.06621    3.5751   -0.303828    0.596597    0.246433 
H  5.12581   -0.539919   5.25989   0.0190464  -0.140489    0.260297 
H  2.75063    1.12062    5.59617  -0.200227   -0.148236    0.316182 
H  4.32424    1.89092    5.63282   0.23699    -0.0168245  -0.113792 
H  3.08393    2.41723    4.48794  -0.00564458  0.400721   -0.271944 
H  5.17215    0.112997   1.64286  -0.0852794  -0.124468    0.0461159
H  4.0727    -0.0786739 -0.507189  0.193159   -0.111402   -0.217258 
H  1.5773     0.791656  -1.65985  -0.434545    0.0813266  -1.18968  
H -0.432468  -1.02528   -0.241768 -0.138556   -0.00890274  0.317058 
H  0.897664  -0.621595  -3.67431   0.0349644  -0.0977663   0.0300076
H -0.524366  -0.819564  -5.697    -0.00076081  0.0453626   0.27974  
H -4.03906   -0.693784  -3.26477   0.161713   -0.00795352  0.0089192
H -2.64305   -0.561432  -1.24021   0.165233    0.0167543  -0.204525 
H  0.351864   0.903447   1.30483  -0.175291    0.0749265   0.0496288
H  1.39715    1.04329    3.48477   0.142384    0.116727   -0.135082 
36
Energy=-233.478366424 Properties=species:S:1:pos:R:3:forces:R:3
C  6.34923   0.00650707 -2.38157    0.133799  -0.481766  -0.30156   
N  5.15866  -0.684687   -2.82853   -0.298429   0.366998   0.0275579 
C  5.20992  -1.56838    -3.96693    0.36607    0.658792  -0.158895  
C  4.00109  -0.582543   -2.10546   -0.251364  -0.134664   0.342891  
C  4.01906  -0.35706    -0.712262  -0.154695  -0.145162   0.0337168 
C  2.85882  -0.246581    0.0229463 -0.230666   0.183414  -0.481424  
C  1.59928  -0.333876   -0.596573   0.379681   0.224225   0.0494055 
C  0.333134 -0.147943    0.0645015 -0.336017   0.230527   1.18605   
C  0.131228  0.514967    1.23446    1.1017     0.773355   1.30506   
C -1.0104    0.807074    2.10924   -0.911839  -1.5296    -2.02548   
C -1.13927   1.38951     3.37982    0.641934  -0.17516   -0.583008  
C -2.37747   1.50592     3.9685    -0.0477593  0.169409   0.255333  
C -3.51565   1.02859     3.32757    0.194321  -0.1322    -0.264131  
N -4.78567   1.12755     3.97251    0.171052  -0.115878  -0.434553  
O -5.71834   0.552437    3.45019   -0.266913  -0.0998275 -0.0453643 
O -4.86122   1.77719     4.98983   -0.0282511  0.223112   0.421359  
C -3.40816   0.420402    2.07      -0.213061  -0.102484   0.128906  
C -2.16983   0.30411     1.4864    -0.985906   0.178901   0.222963  
C  1.59343  -0.591659   -1.97225   -0.0866313 -0.111154   0.0246871 
C  2.73936  -0.732306   -2.71032    0.218589   0.265734  -0.0146774 
H  6.11616   0.690981   -1.57149   -0.0934928  0.101075  -0.200511  
H  6.85869   0.560242   -3.19251   -0.435835  -0.249495   0.149678  
H  7.0431   -0.7354     -2.00136    0.503104  -0.134794   0.157418  
H  5.60944  -1.04651    -4.83442    0.17993    0.161015  -0.17586   
H  5.84045  -2.4347     -3.79015    0.148357  -0.203737   0.228662  
H  4.21627  -1.88986    -4.22755   -0.13831   -0.281726   0.0466167 
H  4.95968  -0.342927   -0.180456  -0.0289026  0.0748478 -0.0595596 
H  2.90879  -0.0793447   1.08153    0.064723  -0.0277084  0.219499  
H -0.479363 -0.643407   -0.434879  -0.269209   0.0412762 -0.192869  
H  0.982582  0.964873    1.71629    0.850878   0.0562263 -0.251041  
H -0.259202  1.72219     3.90591    0.0798772  0.112729   0.00599281
H -2.49733   1.9701      4.94609    0.106707  -0.145588  -0.23584   
H -4.29693   0.0285613   1.58803    0.0777447  0.10002    0.119596  
H -2.09139  -0.169253    0.510235  -0.127148   0.205324   0.408634  
H  0.644395 -0.654467   -2.47295   -0.204086  -0.0456918 -0.142437  
H  2.66918  -0.860577   -3.78523   -0.109951  -0.0103403  0.233182  
36
Energy=-232.913868366 Properties=species:S:1:pos:R:3:forces:R:3
C  3.18381    4.57661  -3.11969   -0.172771  -0.0142199   -0.0232212 
N  2.18066    4.35003  -2.10128   -0.227552  -0.353111    -0.554346  
C  1.41633    5.45375  -1.57495    0.662243   0.00719336   0.213952  
C  1.8702     3.07002  -1.72923   -0.224428  -0.503362    -0.111598  
C  2.0274     1.98483  -2.61796   -0.31101   -0.0715996    0.300764  
C  1.72342    0.692046 -2.25026   -0.371249  -0.65298      0.824143  
C  1.26038    0.398663 -0.955116   0.0405632  1.08913      2.63542   
C  0.946982  -0.80319  -0.150092   0.432575  -1.44396     -1.86126   
C  1.02113   -1.21178   1.14473    0.677041   1.02868     -1.50309   
C  0.786965  -2.53905   1.67615   -0.960869  -0.204033    -0.0826008 
C  1.06287   -3.73603   0.996947  -0.162246   0.501408     0.0571398 
C  0.724861  -4.94655   1.55697    0.14262   -0.543618     0.109177  
C  0.0847237 -5.00385   2.79027    0.0797262  0.747725    -0.0721349 
N -0.286816  -6.26907   3.33786   -0.28472   -0.155493     0.222055  
O -1.45855   -6.43502   3.60793   -0.033938   0.115626     0.0835869 
O  0.581139  -7.09423   3.50656    0.239379  -0.142429    -0.156463  
C -0.22375   -3.82101   3.47485   -0.172153  -0.509899    -0.103256  
C  0.11345   -2.61419   2.91143    0.403176   0.17427      0.0560396 
C  1.07581    1.48622  -0.093637   0.297374   0.974913    -0.196041  
C  1.34677    2.77974  -0.455662   0.279499   0.478252    -0.0822358 
H  2.92268    5.45225  -3.7063    -0.0796595  0.0659098   -0.176939  
H  3.32768    3.71328  -3.79628   -0.180672   0.599587     0.431773  
H  4.13122    4.77428  -2.63004    0.422775   0.0815233    0.0675847 
H  1.92664    5.89694  -0.721905   0.190297   0.253941     0.23944   
H  1.27093    6.23931  -2.31055    0.0100959 -0.0543958   -0.256005  
H  0.460914   5.10725  -1.22039   -0.427275  -0.168609    -0.0535114 
H  2.32188    2.16486  -3.64199    0.0441446 -0.154038     0.124612  
H  1.85076   -0.109077 -2.95244    0.072188  -0.206311    -0.240639  
H  0.633095  -1.47982  -0.923824  -0.326744  -1.36613      0.219001  
H  1.37574   -0.508802  1.87921   -0.0622404  0.235631     0.236548  
H  1.51776   -3.70254   0.0202535  0.087536   0.0334973    0.00663304
H  0.946653  -5.88501   1.05141   -0.0276524  0.266724     0.0517001 
H -0.745122  -3.87327   4.42416    0.0748113  2.03244e-05 -0.145208  
H -0.128555  -1.69861   3.44647    0.0728511 -0.177938    -0.172144  
H  0.731226   1.28975   0.905343  -0.0990815  0.135361     0.083235  
H  1.25043    3.57097   0.280201  -0.104635  -0.0672686   -0.172109  
36
Energy=-233.064220204 Properties=species:S:1:pos:R:3:forces:R:3
C  6.34194   2.37508   -0.857678   0.389437   -0.354993  -0.0088218 
N  5.72204   1.22933   -1.48832    0.550837    0.106139  -0.0841556 
C  6.41214   0.533915  -2.54641   -0.311498    0.486705  -0.262421  
C  4.53526   0.740296  -1.0133    -0.353583   -0.234557   0.471524  
C  4.1684    0.882725   0.342171   0.0787485  -0.274396  -0.218399  
C  2.973     0.399216   0.828101  -0.749259   -0.20795   -0.543613  
C  2.05386  -0.242424  -0.0212343  0.567583    1.25231   -0.94422   
C  0.680215 -0.64596    0.236879  -1.66935     0.0582075  1.49418   
C -0.43167   0.0994808  0.475731   1.1813      1.35148    0.571649  
C -1.79468  -0.169466   0.943375   0.42538    -2.37994   -0.630607  
C -2.60764   0.448145   1.90663    0.820915    0.120483  -0.516463  
C -3.83694  -0.0832157  2.22238   -0.306107    0.0506989  0.201995  
C -4.28339  -1.25048    1.61225    0.466511   -0.0668672 -0.313408  
N -5.54719  -1.80694    1.97531    0.0878398   0.181301   0.135236  
O -6.04982  -1.42272    3.01126   -0.108241    0.0643615  0.10918   
O -6.03902  -2.62757    1.23548   -0.115232   -0.272248  -0.21189   
C -3.47813  -1.89852    0.666453  -0.372707   -0.0893695  0.121729  
C -2.25042  -1.36604    0.355408  -0.578213   -0.211102  -0.0279396 
C  2.44287  -0.408403  -1.35544    0.00181994 -0.09002    0.187157  
C  3.64074   0.0419269 -1.84536    0.485514    0.394201  -0.0910354 
H  5.73137   3.26317   -0.990062  -0.089189    0.21641   -0.121044  
H  7.36164   2.57276   -1.23838   -0.62867    -0.246212   0.00562644
H  6.41858   2.17928    0.206383   0.261791    0.170277   0.305076  
H  6.05496   0.868819  -3.51841   -0.00337982  0.14504   -0.394295  
H  7.484     0.705955  -2.51726    0.0480176   0.0369729  0.225514  
H  6.2124   -0.522189  -2.48848    0.0160914  -0.491032   0.158971  
H  4.86511   1.31372    1.04689   -0.144353    0.0835921 -0.0617511 
H  2.72739   0.520943   1.86537   -0.0598979   0.0552999  0.253313  
H  0.662861 -1.71402    0.355044  -0.550547   -0.537896   0.0567054 
H -0.355846  1.16921    0.379287   0.709734    0.555419  -0.0449032 
H -2.25328   1.32785    2.41901    0.00328391  0.117082  -0.0303946 
H -4.48717   0.392321   2.95489    0.235351   -0.0938798 -0.151138  
H -3.82275  -2.82154    0.213661  -0.0225341   0.141896   0.0859238 
H -1.62864  -1.87301   -0.379095  -0.155507    0.173825   0.231994  
H  1.75566  -0.887674  -2.02874   -0.136561   -0.114236  -0.17075   
H  3.85386  -0.0542476 -2.90467    0.0246696  -0.0970073  0.211477  
36
Energy=-232.534053652 Properties=species:S:1:pos:R:3:forces:R:3
C  7.04641  -0.396076   0.797888   -0.0314075   0.208349    0.0389086 
N  6.01731   0.619404   0.72877    -0.298526   -0.476986    0.0748505 
C  6.35736   2.01897    0.797141   -0.098223   -0.235249   -0.0120831 
C  4.72122   0.247012   0.494812   -0.47452    -0.130064   -0.318652  
C  4.40932  -0.926818  -0.224224   -0.0905792   0.245993    0.0939289 
C  3.10759  -1.31303   -0.459243   -1.17348     0.148054    0.372019  
C  2.02896  -0.555848   0.0317927  -0.513426    2.78915     0.575139  
C  0.550928 -0.569098  -0.0513091  -0.635666   -2.05633    -1.03182   
C -0.462272  0.323805  -0.209958    1.87581     0.863451   -0.703343  
C -1.88476   0.197269  -0.523662   -0.280464   -1.8316      1.14602   
C -2.67238   0.731781  -1.55524     0.995006    0.071913    0.5552    
C -3.99514   0.372921  -1.67673    -0.568333   -0.101087   -0.0784894 
C -4.57885  -0.50385   -0.76863     0.950019    0.138541    0.408522  
N -5.96249  -0.835733  -0.887234   -0.563925   -0.381986   -0.284441  
O -6.26194  -1.68661   -1.69951     0.0842689   0.085854   -0.00157125
O -6.75116  -0.253747  -0.178735    0.0673758   0.0848088   0.158979  
C -3.81896  -1.03013    0.284233   -0.702816    0.165477   -0.130229  
C -2.49909  -0.667765   0.403434   -0.242084   -0.259122   -0.20791   
C  2.34954   0.623731   0.713561    0.996133    0.361781    0.188228  
C  3.63891   1.03442    0.929325    0.482102   -0.0144676   0.366775  
H  7.5359   -0.496762  -0.166116    0.224577   -0.230645   -0.298172  
H  6.67265  -1.38526    1.12287    -0.0801022   0.662629   -0.182129  
H  7.79071  -0.0714246  1.51695     0.188231    0.0151288   0.191806  
H  5.87277   2.58123    0.00118037 -0.195054   -0.0509543  -0.159323  
H  6.05392   2.46375    1.74024     0.0648131   0.09599     0.321412  
H  7.41834   2.14118    0.663003    0.434495   -0.0214858   0.0833123 
H  5.2003   -1.50992   -0.67379    -0.0240265  -0.0202671   0.153991  
H  2.90602  -2.20934   -1.01337    -0.0111142  -0.23564    -0.219763  
H  0.357249 -1.6262    -0.0449968  -1.25035    -0.616064   -0.390761  
H -0.224284  1.37327   -0.173007    0.586642    0.481639   -0.247568  
H -2.2433    1.44699   -2.23814     0.0723493  -0.0487064  -0.12374   
H -4.6158    0.765091  -2.48078     0.259591   -0.00875363  0.168769  
H -4.28792  -1.6935     1.0024      0.057567    0.0802524  -0.104187  
H -1.91337  -1.07857    1.22276    -0.119217    0.126909   -0.257008  
H  1.54459   1.21723    1.1074      0.00160186  0.162933    0.0677966 
H  3.82346   1.92135    1.52607     0.0127312  -0.0694402  -0.214472  
36
Energy=-233.013556715 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86117   -0.439101   -0.978823  -1.70671    0.502483   -0.684974  
N  6.01438   -0.852945    0.139563   2.37926    0.108175   -0.787559  
C  6.65383   -1.51965     1.23964   -0.491866   0.0827968  -0.267698  
C  4.65631   -0.685847    0.0982969 -0.511497  -1.37211    -0.204209  
C  4.0484     0.553855    0.0580337 -0.369045   0.414221    0.15264   
C  2.66816    0.665798    0.010494   0.256159   0.692478   -0.335214  
C  1.84196   -0.466729   -0.0538123 -0.140061   0.290349    0.629624  
C  0.394766  -0.44324    -0.0465106 -0.164667  -0.233818    0.289025  
C -0.316352   0.694443    0.125487  -0.095486  -1.27357    -0.201041  
C -1.75473    0.778639    0.162128  -0.203162   0.28609    -0.124131  
C -2.66436   -0.217758   -0.216761   1.48055   -0.331928   -0.83738   
C -3.98178   -0.00344039 -0.457979  -0.319086   0.440544    0.469972  
C -4.54711    1.22654    -0.179602   0.612663   1.10164     0.693104  
N -5.91551    1.50297    -0.449806  -0.533237   1.34217     0.146259  
O -6.71046    0.6132     -0.694157   0.589778  -0.127237    0.0407819 
O -6.24012    2.6973     -0.411008   0.218782  -0.874588   -0.0317589 
C -3.70118    2.25228     0.368309  -0.0841374 -2.10028    -1.02096   
C -2.34638    1.99551     0.483121  -0.377331   1.40651     0.706396  
C  2.47697   -1.70056     0.045412   0.735462  -0.630982   -0.211562  
C  3.84498   -1.84988     0.0777094  0.019013   1.06897    -0.327307  
H  6.63739   -1.03954    -1.89031    0.255077  -0.197228    0.478487  
H  7.93532   -0.424347   -0.831003  -0.272372   0.00325157  0.479546  
H  6.46412    0.54347    -1.25075    0.613453   0.347906   -0.126777  
H  5.97026   -2.26127     1.57077   -0.327001  -1.25617     0.393484  
H  7.62483   -1.93829     0.974541  -0.237688   0.127376    0.0775404 
H  6.69706   -0.830041    2.0672     0.668012   0.470934    0.515262  
H  4.66522    1.44626     0.136915  -0.166768  -0.166978   -0.141333  
H  2.30047    1.7034     -0.0184331 -0.124054  -0.731276    0.00494237
H -0.0943056 -1.43259    -0.0575587  0.277107   0.648152   -0.132354  
H  0.293475   1.56631     0.198252  -0.333678   0.700807    0.142835  
H -2.28275   -1.13099    -0.620293   0.348638  -0.579465    0.247933  
H -4.53543   -0.813235   -0.843042  -0.804742  -0.497263   -0.366777  
H -4.11539    3.19061     0.595513  -0.38116    0.82789     0.240305  
H -1.72354    2.80948     0.878131  -0.191853  -0.36066    -0.265007  
H  1.94642   -2.62754     0.0551443 -0.706616  -0.199222   -0.140026  
H  4.28186   -2.82306    -0.0948917  0.088265   0.0700144   0.497931  
36
Energy=-231.736393042 Properties=species:S:1:pos:R:3:forces:R:3
C -0.163176    3.41378   -4.29087  -1.9529      1.68673      0.813623   
N  0.123804    3.80305   -2.90489   0.152218   -1.02226     -1.21445    
C  0.223718    5.16473   -2.45259   0.0165929  -0.354256    -1.22655    
C  0.468179    2.79812   -2.04146   1.67751    -0.19769      0.64787    
C -0.411281    1.81074   -1.64187  -0.225945   -0.212681     0.366112   
C -0.00806728  0.81215   -0.77004  -0.410569   -0.518038    -0.27625    
C  1.31386     0.733298  -0.305647 -0.298504    0.732987     0.553695   
C  1.87311    -0.254762   0.59643  -0.787771    0.0416995    0.633073   
C  1.16281    -1.34792    0.957095  3.59902    -0.000286709 -1.92465    
C  1.93954    -2.44796    1.64466  -2.12567    -0.0646365    1.24451    
C  2.80409    -3.52585    1.41122  -1.13941     1.38791     -2.14261    
C  2.93868    -4.59479    2.23522  -0.2091      0.0167641    1.02438    
C  2.32149    -4.59985    3.47175  -1.01634     1.22607      0.27878    
N  2.38896    -5.71942    4.34605   0.245156   -0.153538     1.74059    
O  2.45228    -6.8607     3.92559   0.00109399  0.677825    -0.37159    
O  2.40489    -5.45046    5.55465  -0.162213   -0.17049     -1.06682    
C  1.54651    -3.44795    3.84655   1.3351     -1.28685     -1.36787    
C  1.36418    -2.44521    2.91068  -0.157259   -0.146886     2.02337    
C  2.16204     1.77113   -0.678359  0.258504    0.724444    -0.595932   
C  1.80078     2.76934   -1.55462  -0.911126   -0.75063     -0.283065   
H -1.13746     2.87617   -4.34705   0.575606   -0.165859     0.168161   
H  0.556543    2.88826   -4.90868   0.474281    0.0631994    0.515496   
H -0.422066    4.39642   -4.69639   0.288359   -0.203017    -0.831791   
H -0.724282    5.3929    -2.0329   -0.879343    0.513817     1.11278    
H  1.04349     5.37236   -1.76467  -0.077403   -0.155083    -0.204504   
H  0.253807    5.76546   -3.3473    0.612497    0.619056    -0.212853   
H -1.44864     1.86684   -1.96409   0.266752   -0.11374     -0.000467436
H -0.79557     0.0826241 -0.524504  0.672347    0.234904     0.125621   
H  2.80837     0.0213158  1.11334  -0.404803   -0.409444    -0.673767   
H  0.241302   -1.44543    0.42922  -0.3694     -0.858685     0.296467   
H  3.1683     -3.68276    0.418659  0.504917    0.343977    -0.508923   
H  3.53884    -5.39034    1.89245   0.462882   -0.865929    -0.0247851  
H  1.07811    -3.42955    4.78672  -0.415003   -0.0112453    0.88948    
H  0.743522   -1.59273    3.21821   0.17705    -0.465197    -0.185356   
H  3.17497     1.84075   -0.346699  0.461262   -0.468135     0.370597   
H  2.56232     3.39624   -1.99597  -0.238391    0.325198     0.307625   
36
Energy=-230.604405648 Properties=species:S:1:pos:R:3:forces:R:3
C  4.77899    0.794731  -4.65948   0.762978   1.02779     1.33231   
N  3.74194    1.47786   -3.88286   0.777774  -0.350946   -1.49307   
C  3.39873    2.84255   -4.17381   0.238521  -0.782502   -0.245184  
C  3.14497    0.817946  -2.84261   0.343922   0.574556    1.39544   
C  2.40766   -0.338768  -3.00516  -0.0891391 -0.266688    0.0559141 
C  1.82971   -0.970473  -1.91577  -0.260832  -0.860175    0.253149  
C  2.01498   -0.494932  -0.608519 -2.23431    2.72846     0.171517  
C  1.14031   -0.68111    0.618806  0.144543  -2.8049      1.16629   
C  0.203315  -0.0223506  1.3383   -1.84292    0.816917   -1.16661   
C -1.02489   -0.176473   2.36262   3.88893   -2.28606     0.17376   
C -0.840026   0.297661   3.6683    1.3048     0.521187   -1.06921   
C -1.20299   -0.375606   4.78843  -0.938896  -0.217619    0.0809039 
C -1.94364   -1.53822    4.68992  -0.414775  -0.594135   -1.32208   
N -2.3047    -2.29977    5.83525  -1.07317   -1.13147     0.115628  
O -1.79064   -2.10377    6.92184   0.108409   0.340122   -0.58449   
O -3.18332   -3.15363    5.6557    0.750108   0.662198    0.12731   
C -2.31084   -1.99814    3.37783   0.900832   1.79115     1.36467   
C -1.81123   -1.32044    2.27978  -1.02044   -0.808854   -0.893376  
C  2.71332    0.701407  -0.479978  0.945573   0.747635   -0.57856   
C  3.3142     1.34702   -1.53682   0.215668  -1.05184    -0.64767   
H  5.61286    1.51526   -4.8236   -0.550362  -0.146433   -0.22995   
H  4.53406    0.329296  -5.60776  -0.459227  -0.00323867 -0.00768997
H  5.22413    0.0893767 -3.9514   -0.159438  -0.450004   -0.401477  
H  2.46744    3.02877   -3.69956  -0.663298   0.494264    0.811571  
H  4.16594    3.55841   -3.87834   0.0242028  0.113541   -0.109238  
H  3.15853    2.88236   -5.22405   0.345946   0.436112   -0.689248  
H  2.22475   -0.710353  -4.01092   0.148484  -0.0459376   0.281456  
H  1.26697   -1.88242   -2.16939   0.0905333  0.476438    0.61375   
H  1.58133   -1.62765    0.976137 -1.02466   -0.221188    0.66798   
H -0.0714019  0.916716   0.914016  0.18321    1.13579    -0.756589  
H -0.130431   1.08008    3.83187   0.152357   0.670866   -0.152487  
H -0.909291   0.0387489  5.71181   0.137694   0.0707652   1.00217   
H -2.88218   -2.8747     3.2836   -0.509285  -0.782944   -0.102496  
H -2.08678   -1.71407    1.29203   0.371312   0.0722437   0.378253  
H  2.87462    1.18142    0.460464 -0.195262  -0.15399     0.685865  
H  4.04155    2.12328   -1.34679  -0.399796   0.278884   -0.228503  
36
Energy=-232.225943092 Properties=species:S:1:pos:R:3:forces:R:3
C  5.13987   -3.88566   1.61351   -0.847832   0.743138  -1.23877  
N  3.8605    -3.46049   2.18078    1.50908   -0.548459   0.778707 
C  3.42483   -4.03441   3.42509   -0.246065  -0.294922  -0.972193 
C  3.07145   -2.54735   1.53459   -1.08885   -0.496406  -0.650693 
C  3.45619   -1.23947   1.31221   -0.0685107  0.537405  -0.0194173
C  2.62026   -0.357683  0.646232   0.627416   0.323419  -0.155779 
C  1.38324   -0.769544  0.127091  -0.15339    0.368837   1.12602  
C  0.422404   0.115301 -0.497501  -0.0898132 -0.0306287  0.0489841
C  0.514959   1.46436  -0.46471   -0.136234  -2.70864   -2.6955   
C -0.366438   2.2138   -1.39721   -0.101419   1.65837    1.55094  
C -0.601576   2.37767  -2.76893    2.14957   -1.30985    0.735003 
C -1.24583    3.43833  -3.31635   -0.803018   0.391778   0.498147 
C -1.86387    4.36976  -2.50369   -0.148048  -0.304743   1.49055  
N -2.52352    5.5118   -3.03525   -0.425772   1.36561    0.725362 
O -2.94186    5.53355  -4.17886    0.403774  -0.481344   0.282389 
O -2.64584    6.4699   -2.2604     0.0923895 -0.822311  -0.606354 
C -1.80142    4.17421  -1.08038    0.632404  -0.438189  -2.1413   
C -1.03365    3.13135  -0.59298   -1.3283     1.24948    0.768653 
C  0.996826  -2.07472   0.414552   0.186272  -0.875499   0.056139 
C  1.80724   -2.98199   1.05866    0.940281   0.686417  -0.230211 
H  4.97496   -4.63193   0.802768  -0.0753907 -0.114068   0.544939 
H  5.89964   -4.26909   2.28551   -0.320764   0.261625   0.308909 
H  5.48272   -3.01168   1.05167    0.564133  -0.0211686  0.248597 
H  3.60835   -5.07231   3.29866    0.465532  -1.30132    0.599122 
H  3.91996   -3.62944   4.30783   -0.0414043  0.101976  -0.0191923
H  2.34952   -3.97305   3.47206   -0.372954   0.495156   0.392208 
H  4.39677   -0.888262  1.73061   -0.148241  -0.0726997 -0.214967 
H  3.03495    0.655697  0.528962  -0.55247   -0.462212  -0.13604  
H -0.464725  -0.391636 -0.914807   0.61939    0.406593  -0.0184533
H  1.38638    1.81538   0.0400003 -0.101831   0.999148  -0.0303284
H -0.0131417  1.81214  -3.45912    0.0960224 -0.757249  -0.219939 
H -1.26073    3.49794  -4.36839   -0.179399   0.355054  -0.903518 
H -2.2738     4.86658  -0.44702   -0.482971   0.636524   0.55814  
H -0.983385   3.02662   0.499277   0.075756   0.0977443 -0.512315 
H  0.0570895 -2.48213   0.11161   -0.560688   0.240945  -0.445924 
H  1.5596    -4.03355   1.03385   -0.0886478  0.120483   0.498092 
36
Energy=-229.74722247 Properties=species:S:1:pos:R:3:forces:R:3
C -3.61323  -3.3754     -0.377452  0.68272     1.16045    0.956974 
N -2.1556   -3.46702    -0.464729 -1.81595    -0.914284  -0.151746 
C -1.54792  -4.76545    -0.371473 -0.282257    0.570138  -0.100717 
C -1.39246  -2.33513    -0.566934  0.700217    0.164407   1.30189  
C -1.46762  -1.46739    -1.63904   0.176494    0.30012   -0.191724 
C -0.675992 -0.331305   -1.68886   0.212428    1.19224   -0.458852 
C  0.18623   0.00895862 -0.635227  3.0519     -1.1832     2.09569  
C  1.48683   0.821945   -0.382884 -2.11268     2.90859   -2.52818  
C  2.43319   0.99707     0.567551  2.8222     -2.14209   -0.716436 
C  3.96586   1.61022     0.514014 -4.25235     1.51535   -0.254958 
C  4.87907   1.88462     1.54092  -2.09932    -1.65559    0.538738 
C  5.49262   3.08038     1.72379   0.536064    0.696472  -0.979886 
C  5.36195   4.07927     0.777692 -0.68035    -0.835249  -1.91137  
N  5.9696    5.35787     0.915508 -0.178517    2.01328    0.991829 
O  7.07112   5.61278     0.462733 -0.65906    -0.711349   0.0229093
O  5.29588   6.18712     1.5414    0.574259   -0.904751  -0.627021 
C  4.56669   3.80707    -0.389106  1.13275    -0.633656   1.99179  
C  3.88247   2.6061     -0.453006  0.504593    0.927757  -1.52971  
C  0.283678 -0.910564    0.404199 -1.4988     -1.86747    0.781254 
C -0.498082 -2.03994     0.494483 -0.773421    0.389198  -0.552295 
H -3.92713  -3.481       0.68638   0.139303   -0.402352  -0.337034 
H -4.21674  -4.04272    -0.982696  0.370291   -0.0958736 -0.273    
H -3.83095  -2.32157    -0.575156 -0.309253   -0.202266  -0.429107 
H -0.504074 -4.6024     -0.268073  1.02964    -0.0339548  0.575796 
H -1.95592  -5.37159     0.437542  0.0154981  -0.0203095 -0.101763 
H -1.63506  -5.23067    -1.34011  -0.436467   -0.793316  -0.371883 
H -2.10589  -1.72434    -2.48146   0.0702015   0.210177   0.233039 
H -0.823844  0.282304   -2.59124   0.440825   -0.0123827  0.568608 
H  1.26798   1.60471    -1.12955   1.48668     0.241319  -0.156206 
H  2.47913   0.195914    1.26995  -0.00844105 -0.293463   0.951149 
H  4.89381   1.24357     2.39607   0.142322   -0.672142   0.259582 
H  6.07192   3.19212     2.59701   0.594125    0.36816    0.679327 
H  4.46397   4.55085    -1.12388  -0.108691    0.665689  -0.698365 
H  3.2613    2.44103    -1.34375   0.177685    0.13654    0.548159 
H  0.941911 -0.779954    1.23518   0.121285    0.315475   0.170685 
H -0.556759 -2.57745     1.43009   0.234084   -0.401664  -0.297163 
36
Energy=-230.209825166 Properties=species:S:1:pos:R:3:forces:R:3
C  6.97282    0.313616    0.946377  -1.1333     1.16553    0.0738451 
N  6.0568     0.363122   -0.194415   1.5712    -0.605233   0.459264  
C  6.52436    0.827148   -1.47241   -0.449177   0.328435   0.764974  
C  4.7586    -0.0441999  -0.0436244 -1.05051    0.927449  -0.103953  
C  4.40653   -1.33628     0.294934  -0.316778  -0.232883  -0.0656067 
C  3.07584   -1.69363     0.441235  -0.968943  -0.767056   0.450446  
C  2.04415   -0.751911    0.306533  -1.6523     2.58497   -1.60086   
C  0.518918  -0.61394     0.0327204  0.846315  -3.805      2.54183   
C -0.424795   0.348586    0.14472    1.03627   -1.81572   -3.64104   
C -1.86416   -0.00754461 -0.327465   0.49947    0.911653   2.45001   
C -2.82397    0.20561    -1.32603    2.75788    1.1865    -0.120312  
C -4.16082    0.268111   -1.10549   -0.731325  -0.677735   0.955562  
C -4.67407   -0.0430795   0.139377   1.65379   -0.113875   1.49975   
N -6.05648    0.0623808   0.458002  -2.05842   -0.986126  -0.332166  
O -6.55423    1.07723     0.911482   0.896403  -0.394677  -0.204171  
O -6.71986   -0.952119    0.204969   0.761692   0.933053   0.278368  
C -3.75353   -0.431352    1.17368   -0.739559   0.778795  -2.1732    
C -2.3976    -0.365039    0.906025  -1.06447   -1.12041    1.22075   
C  2.42323    0.526635   -0.089755   2.20833    1.17108    0.0427762 
C  3.73477    0.920811   -0.228535   0.52014   -0.734394   0.633046  
H  7.33997    1.34577     1.14957    0.162141  -0.375139  -0.383617  
H  7.82511   -0.356257    0.919419  -0.0938771 -0.266256  -0.318472  
H  6.32456    0.129174    1.80823    0.302175  -0.482798   0.00845395
H  6.9698     1.76496    -1.25108    1.1766     1.01305   -0.227935  
H  7.21415    0.147293   -1.97276   -0.071378  -0.0542628 -0.0216641 
H  5.67052    1.09041    -2.07568   -0.289173  -0.440365  -0.459407  
H  5.1856    -2.09103     0.375448  -0.237402   0.171637   0.147694  
H  2.91946   -2.74947     0.712183  -0.412248   0.576464  -0.139019  
H  0.265266  -1.68381     0.128463  -1.16909    0.367882  -0.827381  
H -0.0252235  1.33689     0.114153  -0.812044   0.764237   0.168776  
H -2.50816    0.626141   -2.25655    0.396125  -0.176543  -0.632423  
H -4.76785    0.543563   -1.9217    -0.763163   0.218107  -0.544766  
H -4.12611   -0.681055    2.12368   -0.321304  -0.233667   0.892784  
H -1.72064   -0.640537    1.72599   -0.381734   0.236233  -0.328165  
H  1.72088    1.31117    -0.268844  -0.241467   0.0806161  0.036936  
H  3.97407    1.97263    -0.292947   0.169138  -0.133549  -0.501102  
36
Energy=-232.226313196 Properties=species:S:1:pos:R:3:forces:R:3
C  0.00215922  5.29728   1.51592   -1.22636    0.595974    2.46527   
N  0.457097    4.21996   2.40432   -0.488473   0.585426   -1.40666   
C  0.785932    4.42819   3.78767   -0.364241   0.432196   -0.896267  
C  0.707072    3.01287   1.80898    1.69831   -0.583841   -0.0366438 
C -0.279673    2.23382   1.23675   -0.245718  -0.440149   -0.00587575
C  0.0298671   1.02178   0.64092   -0.541964  -0.00715021 -0.570111  
C  1.35427     0.567344  0.547141   0.0565049 -0.0564171   0.367959  
C  1.8458     -0.654939 -0.0637983 -0.648653  -1.94587    -0.00977596
C  1.04723    -1.38857  -0.872302  -1.04007   -0.178719   -0.928427  
C  1.01837    -2.67797  -1.64212    2.53991    0.17221     1.32472   
C  1.51809    -3.79109  -0.952898   0.525187   1.00492     0.657936  
C  2.10628    -4.86038  -1.54482   -0.34944   -0.468416   -0.621944  
C  2.10132    -4.98125  -2.92153   -0.639225   0.975207   -0.881435  
N  2.74391    -6.06343  -3.58333   -0.145193  -0.326508   -1.48759   
O  3.40233    -6.88573  -2.97207   -0.30018    0.518918    0.249726  
O  2.57514    -6.11945  -4.80876    0.187755   0.0367477   0.944802  
C  1.45801    -3.94968  -3.68961    0.603994  -0.839518    2.24328   
C  0.977831   -2.83622  -3.02312   -0.871505   0.665889   -1.07236   
C  2.31953     1.34334   1.18081    0.330899   0.844278    0.367922  
C  2.051       2.55923   1.76758   -1.00835   -0.0710999  -0.521298  
H -1.11177     5.31544   1.50003    0.295316  -0.237363   -0.37323   
H  0.363354    5.42097   0.500984   0.473263  -0.585251    0.282967  
H  0.234527    6.15872   2.14913    0.205541   0.539225   -0.649269  
H  0.766756    3.4731    4.25065    0.477965  -0.910467    0.409045  
H  1.73299     4.94562   3.94167    0.0209454  0.112613    0.16861   
H -0.0561741   4.93781   4.22747   -0.104347   0.750715    0.365506  
H -1.31692     2.54973   1.32275    0.254591  -0.0476141  -0.14486   
H -0.838475    0.491252  0.219999   0.739764  -0.0419287   0.136986  
H  2.79808    -1.05609   0.32397   -0.415371   0.420758   -0.517957  
H  0.123241   -0.907987 -1.10169   -0.693716   0.722946   -0.204293  
H  1.72089    -3.69591   0.0922177 -0.389795   0.106234    0.6001    
H  2.53938    -5.58072  -0.909139   0.533646  -0.854274    0.255423  
H  1.43561    -4.02941  -4.7369    -0.0457711 -0.0470907  -0.92288   
H  0.517947   -2.05352  -3.64152    0.34169   -0.174797    0.285983  
H  3.35202     1.07196   1.21515    0.413845  -0.513734   -0.349908  
H  2.86494     3.22392   2.0194    -0.180759  -0.154051    0.47455   
36
Energy=-229.97212191 Properties=species:S:1:pos:R:3:forces:R:3
C  0.356062  -5.61781   1.6548     1.29195     0.864664  -0.690365  
N -0.163627  -4.58631   0.756309  -0.630459   -1.94864    1.66911   
C -1.12149   -4.97162  -0.242912   0.490758    0.438321  -0.0130466 
C  0.272769  -3.29315   0.862514   0.77774     0.323687  -1.19633   
C  0.0710094 -2.51757   1.98759    0.0531377   0.34137    0.18025   
C  0.540077  -1.21504   2.04463    0.377604    0.889502   0.737316  
C  1.2805    -0.655093  0.992205  -0.990676    1.03458   -3.63224   
C  1.53399    0.770863  0.453651   1.21824     0.432644   3.76231   
C  1.65016    1.46281  -0.702772  -3.60262     1.07396   -0.393029  
C  1.40109    3.06792  -0.940819   3.22452    -2.68072    1.36795   
C  1.28804    3.90889  -2.05607   -0.335531   -2.70494   -0.428043  
C  2.00993    5.04245  -2.23947    0.205252    0.621336   0.812668  
C  2.81153    5.52673  -1.22317    0.224566   -0.889881   1.28654   
N  3.62923    6.67866  -1.38711    0.304934    1.33406    0.960607  
O  4.19214    6.92448  -2.4388    -0.486871   -0.527475   0.131638  
O  3.70424    7.42148  -0.399237  -0.00419008 -0.772029  -0.73407   
C  2.84897    4.79752   0.0156951 -0.93104     0.427085  -2.02286   
C  2.17331    3.5923    0.0899861  0.421252    1.43837    1.5707    
C  1.41966   -1.43778  -0.14949   -0.0958668  -2.14248   -0.49885   
C  0.981353  -2.73981  -0.235382   0.0972563  -0.208822   1.0611    
H  1.05802   -6.27302   1.08966   -0.531451   -0.0174768  0.00845094
H -0.34292   -6.24662   2.19505   -0.35        0.275071  -0.0597386 
H  1.03527   -5.07978   2.3228    -0.338186   -0.195538   0.409026  
H -0.576341  -4.988    -1.15365    0.292179   -0.712289  -1.45123   
H -1.60212   -5.92644  -0.0291549  0.120729    0.292586   0.0637457 
H -1.82054   -4.16289  -0.382757  -0.744594    0.120066   0.259371  
H -0.525394  -2.91835   2.80414    0.280005    0.112667  -0.102977  
H  0.31924   -0.697092  2.991      0.255845    0.176168  -0.676653  
H  1.9227     1.17065   1.40612   -0.572705    1.32171   -0.343641  
H  1.30653    0.921313 -1.55485   -0.00346091 -0.266098  -0.874929  
H  0.838969   3.52076  -2.94497   -0.657809   -0.233013  -0.310697  
H  1.91196    5.52651  -3.17042    0.116684    0.650688  -0.725034  
H  3.445      5.1558    0.803123   0.578851    0.343627   0.702513  
H  2.24542    3.04609   1.04024    0.113856    0.2993    -0.582102  
H  1.92205   -1.09801  -1.02871    0.348693    0.462382  -0.116497  
H  1.33115   -3.37083  -1.03986   -0.518596    0.0255459 -0.130969  
36
Energy=-229.570036875 Properties=species:S:1:pos:R:3:forces:R:3
C  5.51246   0.731321  -3.77786   -0.790149    0.614952  -2.70535  
N  4.13742   1.23814   -3.68514    1.03575    -0.933351   0.130797 
C  3.65543   2.39098   -4.39722    0.823502   -0.260978   0.924672 
C  3.31362   0.599884  -2.79747   -0.706433    0.71516    1.43552  
C  2.89697  -0.707195  -2.95867   -0.339194   -0.169276   0.109902 
C  2.06731  -1.30741   -2.02526   -0.541206   -1.08299    0.59399  
C  1.66546  -0.635002  -0.860898  -1.24132     2.69241    1.86568  
C  0.5875   -0.633124   0.260852   0.462126   -4.3608    -0.872821 
C  0.423756 -0.0630087  1.47648   -2.61657     2.5743    -0.770807 
C -0.948924  0.0433552  2.37411    3.07205    -2.77792   -0.914878 
C -1.31503   0.713434   3.54916    2.32447     0.823923  -1.38162  
C -1.87892   0.11744    4.62923   -0.836906   -0.929137  -0.0127523
C -2.27961  -1.20353    4.56257   -0.28891    -0.884626  -2.10531  
N -2.86572  -1.89722    5.65747    0.466035   -0.543177   2.00543  
O -4.02513  -2.27016    5.66133    0.643451    0.347407  -0.644787 
O -2.10094  -2.08196    6.61365   -0.648902    0.27125   -0.872169 
C -2.08187  -1.9096     3.32552   -0.0883598   1.9824     1.26114  
C -1.40077  -1.27       2.30493   -1.38878    -1.45309   -0.151411 
C  2.05269   0.696796  -0.752328   1.77307     1.35991   -1.0982   
C  2.8887    1.32      -1.65094    0.447425   -0.95418   -0.416298 
H  5.54921  -0.125445  -4.48921   -0.00952268 -0.0461886  0.52718  
H  6.10843   0.481951  -2.90695   -0.658663    0.311108   0.368813 
H  5.95607   1.53744   -4.36982    0.816185   -0.0791481  0.359865 
H  4.53158   2.97126   -4.54738    0.739113    0.855944  -0.862987 
H  3.13726   2.17165   -5.3309    -0.0572457  -0.101837   0.0657219
H  3.07234   2.98795   -3.71464   -0.780286    0.0905772  0.0134574
H  3.1703   -1.23939   -3.86704   -0.00291722  0.0230885  0.336161 
H  1.80284  -2.35004   -2.26116   -0.144706    0.474413   0.520106 
H  0.132741 -1.60841    0.0156145 -1.09378     0.545771   0.481651 
H  0.985901  0.834706   1.6007     0.554849    0.393504   0.743542 
H -0.883835  1.67137    3.74633    0.0120844   0.721484  -0.211613 
H -2.00491   0.710378   5.49127   -0.254353    0.292147   0.895727 
H -2.38919  -2.91157    3.25286   -0.284959   -0.925756  -0.0842332
H -1.24103  -1.84656    1.38374    0.00316591  0.241425   0.613523 
H  1.76597   1.31996    0.0664009 -0.0966911  -0.0136161  0.245462 
H  3.34988   2.26162   -1.38945   -0.30343     0.184904  -0.3931   
36
Energy=-231.906831633 Properties=species:S:1:pos:R:3:forces:R:3
C  6.39395  -2.68251   -0.75623   -0.166984  -1.07735    2.27226    
N  4.98698  -3.00181   -0.492142   0.806114   1.04691   -0.361334   
C  4.45512  -4.3373    -0.547391   1.17062    0.228271  -0.665939   
C  4.11259  -1.95889   -0.344665  -1.16841    0.517498  -1.32197    
C  4.14796  -1.08907    0.727801  -0.02504    0.212919   0.13016    
C  3.24219  -0.0449899  0.82442    0.071499   0.738927   0.35847    
C  2.29626   0.20128   -0.18252   -2.1862    -2.18338    1.18906    
C  0.971451  0.922216  -0.070239   1.6325     2.04681   -0.204236   
C -0.333095  0.648034   0.159062   2.76443    0.506936  -0.254143   
C -1.3476    1.6722     0.226751  -0.862628  -0.0650493  0.000337319
C -1.21943   3.04225    0.491917   1.51255   -1.07734    0.670536   
C -2.25017   3.86081    0.819416  -0.861625  -0.0568727 -0.177201   
C -3.55112   3.3993     0.752469  -1.00324   -2.12715   -1.06728    
N -4.68829   4.1805     1.10029    0.156837   1.51311    1.0337     
O -5.80537   3.97707    0.659733   0.756959  -0.484023  -0.0766626  
O -4.44041   5.09513    1.89736   -0.252892  -0.565866  -0.580342   
C -3.76739   2.04263    0.327478   1.58671    1.66658    0.571066   
C -2.66334   1.2356     0.116893  -1.34075   -0.744291  -0.41828    
C  2.24598  -0.722458  -1.22156    0.586792  -0.74422   -0.680445   
C  3.13919  -1.76089   -1.35805    0.887248   0.750367   0.631656   
H  6.76452  -1.8868    -0.0699805 -0.590949  -0.129105  -0.560558   
H  6.7445   -2.46369   -1.75877   -0.518495  -0.108192  -0.302866   
H  6.86074  -3.57915   -0.337683   0.74188   -0.0631832 -0.559284   
H  4.70037  -4.76891    0.390944  -0.358556  -0.800722   1.28455    
H  3.39216  -4.41634   -0.775965   0.323275   0.262612  -0.0171672  
H  5.08272  -4.87211   -1.24193   -0.235793  -0.545436  -0.785655   
H  4.85189  -1.27646    1.53554   -0.0942233  0.174505  -0.231902   
H  3.36851   0.580174   1.72212   -0.537692  -0.104383  -0.578759   
H  1.30504   1.93214   -0.365042  -1.01787    0.287906   0.351072   
H -0.519559 -0.38383    0.353529  -0.766403  -0.339822   0.145172   
H -0.252859  3.42665    0.737734   0.639493   0.127551  -0.377028   
H -2.0069    4.84618    1.10305   -0.147836   0.944076   0.301328   
H -4.75009   1.67718    0.261009  -0.900192  -0.321402  -0.102606   
H -2.86303   0.196792  -0.178952   0.161596   0.401728   0.241504   
H  1.5364   -0.662827  -2.01768   -0.569443   0.475256  -0.165598   
H  3.20806  -2.2881    -2.29881   -0.193269  -0.364178   0.308381   
36
Energy=-233.913293239 Properties=species:S:1:pos:R:3:forces:R:3
C  6.07753    1.33621    2.6962     0.010594     0.226804  -0.960842 
N  5.52226    0.05001    2.32703    0.5305       0.116302   0.164696 
C  6.30107   -1.13459    2.60616   -0.106293     0.189957   0.725113 
C  4.28431   -0.0466372  1.74411   -0.538075     0.0838221 -0.440172 
C  3.91572    0.789106   0.666011   0.652185     0.0440794  0.300751 
C  2.7074     0.67384    0.0475502 -0.517932     0.236074  -0.512219 
C  1.76558   -0.280984   0.441666   0.093288    -0.0689143  0.197396 
C  0.478056  -0.422017  -0.173105  -0.444828    -0.306072   0.159293 
C -0.0409257  0.336999  -1.15776   -0.257043    -0.141862   0.0892534
C -1.37607    0.214612  -1.70521    0.158849    -0.217123   0.0967208
C -2.22084   -0.89533   -1.47688    0.234386     0.35058    0.117603 
C -3.49498   -0.930749  -1.97913   -0.259162     0.0929963 -0.136918 
C -3.96586    0.141184  -2.75113    0.0818243   -0.413775   0.183773 
N -5.30236    0.0823707 -3.26987    0.492605    -0.420157   0.296261 
O -5.964     -0.887909  -2.94312   -0.227027     0.238193  -0.181247 
O -5.67002    0.97228   -4.00285   -0.214376     0.176529  -0.125739 
C -3.13967    1.22198   -3.0084    -0.00032579   0.426312  -0.342199 
C -1.85597    1.25638   -2.50215   -0.25529      0.472189  -0.0594367
C  2.11574   -1.09538    1.52633   -0.189519     0.111041   0.0786072
C  3.31747   -0.975977   2.17183    0.536071     0.13906    0.0512171
H  6.13063    1.42241    3.76328    0.141824    -0.0613636  0.778661 
H  5.40721    2.12895    2.34821    0.0829196   -0.169837   0.0136828
H  7.08734    1.56319    2.2859    -0.483918    -0.478981   0.0444158
H  6.55824   -1.25459    3.68256   -0.202263     0.220829  -0.416994 
H  5.74448   -2.00628    2.2979    -0.161053    -0.210238  -0.0803133
H  7.23493   -1.12066    2.04944    0.20541      0.134769  -0.124267 
H  4.63366    1.50735    0.287586  -0.0570234   -0.0104547  0.118414 
H  2.44108    1.33166   -0.780242   0.303376    -0.151548   0.236178 
H -0.145085  -1.20849    0.264698   0.235029     0.208166  -0.177785 
H  0.534954   1.15731   -1.5545     0.0372928    0.0581361 -0.0830812
H -1.86243   -1.70092   -0.860368   0.000662897 -0.136493  -0.0380738
H -4.17395   -1.7593    -1.80606    0.222099     0.0800052  0.03907  
H -3.52584    2.02813   -3.627      0.0973218   -0.103427   0.159732 
H -1.25303    2.15404   -2.6632    -0.125462    -0.447211  -0.0153165
H  1.39977   -1.78874    1.93094   -0.190275    -0.180421  -0.0750703
H  3.50478   -1.57271    3.0529     0.113629    -0.087964  -0.0811633
36
Energy=-233.002519415 Properties=species:S:1:pos:R:3:forces:R:3
C -3.02823   3.64247   -1.58535  -0.620644   -0.284779   -0.732497   
N -1.93556   3.02443   -2.30905  -0.0467316   0.741041   -0.299836   
C -1.68626   3.43611   -3.67146  -0.143156   -0.0551656   0.046775   
C -1.13321   2.0913    -1.7031    0.403094   -0.831392    0.486939   
C -1.68534   1.01175   -0.977604 -0.42242     0.716458   -0.62438    
C -0.902668  0.0524533 -0.409274  0.738635   -1.06927     0.569915   
C  0.490886  0.0794322 -0.515681  0.0510829   2.02888    -0.00683235 
C  1.43144  -0.790883   0.145118  0.935131   -1.967       0.793673   
C  2.30455  -0.602424   1.15366  -1.19465     0.993053   -0.689485   
C  3.25769  -1.50382    1.78415   0.311728   -1.46005    -0.300956   
C  2.95473  -2.33519    2.88631  -0.201208    0.658821   -0.702605   
C  3.83336  -3.29694    3.31058   0.64392    -0.382942   -0.0122941  
C  5.06441  -3.44848    2.65614  -0.854427    0.237817    0.311029   
N  5.959    -4.46276    3.13591   0.699918    0.201265   -0.310109   
O  7.08116  -4.08657    3.4278   -0.28366    -0.241479   -0.0645298  
O  5.56379  -5.60556    3.18287  -0.0956091   0.10054     0.19839    
C  5.38791  -2.62155    1.59386   0.701749   -0.0673989   0.163367   
C  4.50201  -1.65265    1.16753  -0.0443529  -0.0905191  -0.315173   
C  1.04485   1.16115   -1.21237  -0.0625983   0.0234166   0.345301   
C  0.271826  2.14447   -1.76967  -0.696957    0.302358   -0.328821   
H -2.85389   3.6094    -0.528267  0.313135   -0.01155     0.536745   
H -3.93494   3.05852   -1.77439  -0.363914    0.124297    0.000358277
H -3.25941   4.69658   -1.85919   0.576319   -0.665237   -0.142616   
H -2.50485   3.1713    -4.37783   0.194035   -0.00328229  0.542176   
H -1.55998   4.50762   -3.69521   0.0207032   0.568886   -0.196171   
H -0.772746  2.98381   -4.0498   -0.0286396  -0.124421    0.0985603  
H -2.76305   0.916332  -0.914771  0.104676    0.113653    0.0751885  
H -1.34888  -0.770341   0.150016 -0.00280406  0.220215   -0.132514   
H  1.38382  -1.77696   -0.328058  0.177866   -0.223785    0.451784   
H  2.41075   0.378978   1.58669  -0.359219    0.505933    0.0480467  
H  1.99691  -2.2318     3.3653   -0.117421    0.0393057   0.0646597  
H  3.62255  -3.96283    4.14099  -0.141877    0.175675   -0.126106   
H  6.35781  -2.7495     1.11995  -0.21145     0.0599111   0.00442942 
H  4.75608  -1.06321    0.282498 -0.159772   -0.131794    0.420597   
H  2.11272   1.28376   -1.25346   0.222181   -0.157054   -0.00594488 
H  0.751939  2.99836   -2.22554  -0.0426604  -0.0444047  -0.167062   
36
Energy=-233.770369817 Properties=species:S:1:pos:R:3:forces:R:3
C  2.95146    4.18766  -3.53903   0.582235    0.681827    0.372002 
N  2.13625    4.24923  -2.34258  -0.167193    0.371947   -0.985895 
C  1.70184    5.54161  -1.86423  -0.107581    0.225998   -0.591556 
C  1.75333    3.09862  -1.70138  -0.161189   -0.610573    0.415735 
C  2.68796    2.08224  -1.40132   0.20763     0.707803   -0.382884 
C  2.33155    0.954795 -0.724801  0.107152   -0.724959    0.390415 
C  1.02182    0.741825 -0.285156 -0.060372    0.313286   -0.0980514
C  0.601766  -0.426854  0.431578 -0.472641   -0.500158    0.157604 
C  1.39101   -1.3946    0.937112 -0.0755874   0.0467535   0.0324296
C  0.959711  -2.61169   1.59367  -0.381873    0.101833    0.0441997
C -0.247633  -2.71291   2.32155   0.231028    0.113535   -0.450096 
C -0.653707  -3.9067    2.8572    0.00433936 -0.331095    0.0559756
C  0.149558  -5.0456    2.70095  -0.611697    0.579006    0.353157 
N -0.303242  -6.27324   3.29019   0.753698    0.0178063  -0.607038 
O  0.511899  -7.17946   3.30677  -0.247084   -0.172562    0.213222 
O -1.44335   -6.34279   3.68982  -0.101183   -0.0384921   0.164019 
C  1.34948   -4.9554    2.01615   0.423943   -0.361223    0.0215891
C  1.75776   -3.75198   1.47722   0.171847   -0.34108    -0.217196 
C  0.0857285  1.73465  -0.601984 -0.10425    -0.228119   -0.205565 
C  0.424777   2.86248  -1.30064   0.373092    0.329718   -0.150889 
H  3.07145    3.17455  -3.86786  -0.148519   -0.548829   -0.0980535
H  3.95022    4.55786  -3.28543   0.225877    0.147496   -0.205134 
H  2.59504    4.78707  -4.40693  -0.233525   -0.228557    0.757384 
H  1.71579    6.33347  -2.64649   0.0569913  -0.735981    0.278964 
H  0.692216   5.4594   -1.49202  -0.339108    0.124673    0.147375 
H  2.33236    5.88255  -1.04666   0.241096    0.0695065   0.182657 
H  3.72741    2.22655  -1.67192  -0.116703   -0.00878516 -0.108946 
H  3.06775    0.180568 -0.506887 -0.0730795   0.360111   -0.142845 
H -0.48407   -0.549101  0.498929  0.318246    0.0744018   0.129584 
H  2.46018   -1.32148   0.821049  0.144188    0.031865   -0.0598864
H -0.871961  -1.84149   2.41302  -0.0259268   0.113183    0.0930954
H -1.58349   -4.02117   3.40478   0.13517     0.152911   -0.098106 
H  1.96003   -5.85058   1.92923  -0.106891    0.184861   -0.0573989
H  2.67458   -3.72846   0.882105 -0.306909    0.102963    0.331053 
H -0.953729   1.5877   -0.367459 -0.168274   -0.097364    0.201969 
H -0.350573   3.55745  -1.58925   0.033053    0.0762928   0.117113 
36
Energy=-233.195104245 Properties=species:S:1:pos:R:3:forces:R:3
C  4.42717   0.653384   4.64458  -0.0802022 -0.266045   0.0605544 
N  4.81388   0.223409   3.31582  -0.552036  -0.0702141 -0.124994  
C  6.17955  -0.172924   3.05959  -0.251459  -0.573377  -0.0207562 
C  3.87954   0.185009   2.31223  -0.667194   0.150897  -0.727556  
C  2.99827   1.26714    2.09091   0.771621  -0.0608123  0.586525  
C  2.0963    1.26249    1.07     -0.856438   0.0238827 -0.638338  
C  1.99482   0.188698   0.180775  0.433445  -0.0837024  1.28557   
C  0.997631  0.0863388 -0.84795  -1.02864   -0.0436423 -1.2985    
C -0.344288  0.160782  -0.754653  1.59748   -1.25687    0.624007  
C -1.27656  -0.126323  -1.83691  -0.473888   0.545023  -0.957943  
C -1.60269  -1.3565    -2.45176   0.570007   0.599047   0.863535  
C -2.53271  -1.42191   -3.45562  -0.597271   0.280375  -0.392948  
C -3.15888  -0.247651  -3.89809   0.515176  -0.333618   0.222739  
N -4.12274  -0.335053  -4.95742  -0.147352  -0.426264   0.164859  
O -4.89288  -1.27826   -4.9007    0.163739   0.252698  -0.190475  
O -4.09693   0.502855  -5.83013  -0.0848821  0.114197   0.0734981 
C -2.8279    0.968902  -3.32593  -0.219794   0.421188  -0.447112  
C -1.89044   1.03361   -2.31483  -0.572163   0.143059   0.0412929 
C  2.8488   -0.897649   0.41081  -0.314238   0.096613  -0.215068  
C  3.7448   -0.916414   1.44615   0.332562   0.358606   0.501214  
H  5.13514   1.37182    5.00727   0.44613    0.622933   0.277249  
H  4.48058  -0.209645   5.31629  -0.0757021 -0.116128   0.136864  
H  3.40966   1.09041    4.75971   0.721535  -0.434465  -0.642843  
H  6.30486  -0.784895   2.1382   -0.413894   0.509511   0.602251  
H  6.79198   0.709883   2.95849   0.397138   0.439841  -0.0915002 
H  6.56851  -0.755655   3.89108   0.0411984 -0.163389   0.182241  
H  3.07666   2.14668    2.71922  -0.0209896 -0.126422   0.0181211 
H  1.42239   2.10628    0.919139  0.220871  -0.140459   0.0950762 
H  1.44488  -0.082673  -1.8328   -0.316379  -0.146462   0.0672733 
H -0.803653  0.261264   0.215311 -0.0419597  0.270036   0.194036  
H -1.13894  -2.25651   -2.08781   0.132962  -0.104158   0.00780985
H -2.81843  -2.35266   -3.93468   0.144637   0.0729504  0.187128  
H -3.31508   1.86406   -3.7041    0.0935399 -0.122445   0.117529  
H -1.70253   1.99802   -1.83537   0.087681  -0.419648  -0.233945  
H  2.75792  -1.78833   -0.18543  -0.0633976 -0.0786546 -0.270209  
H  4.32249  -1.81122    1.62789   0.108157   0.0659198 -0.0571868 
36
Energy=-232.987364883 Properties=species:S:1:pos:R:3:forces:R:3
C  0.944946  -3.2707     -4.89316    0.874318   -0.517769    0.18388   
N  1.48989   -2.00248    -4.45299    0.0632914   0.149651   -0.709117  
C  2.21322   -1.19567    -5.40883   -0.484776    0.597348    0.00291388
C  1.30338   -1.55798    -3.16874   -0.0523271  -0.00400963  0.885726  
C  1.53284   -2.40432    -2.06073    0.0763498  -0.0521936  -0.841699  
C  1.39599   -1.9636     -0.778981  -0.266084    0.295206    1.44213   
C  1.02525   -0.647699   -0.487449   0.00307322  1.39067    -1.32137   
C  0.823271   0.00823039  0.783404   0.177437   -0.730669    2.07189   
C  1.22153    1.20191     1.26456   -0.0814155  -0.479053   -1.48339   
C  1.14136    1.7619      2.60411   -0.704037   -0.424211    1.20914   
C -0.0305546  2.33764     3.14529    0.543159   -0.514187   -0.597294  
C -0.102111   2.68729     4.46801    0.284626    0.132238    0.831117  
C  1.0113     2.4917      5.29796   -0.228222    0.190862   -0.848879  
N  0.920859   2.87921     6.67658   -0.382341   -0.321689    0.466315  
O  0.191875   2.19269     7.37173    0.228499    0.351631   -0.132284  
O  1.54125    3.84934     7.04854    0.0520765  -0.165178   -0.0704151 
C  2.17633    1.95645     4.77536    0.32155     0.3348      0.450749  
C  2.24737    1.60489     3.44243    0.0780517  -0.336438   -0.105402  
C  0.772003   0.188676   -1.5823    -0.00708485 -0.160337   -0.294306  
C  0.883836  -0.246669   -2.87576    0.132707   -0.432048   -0.5331    
H -0.118178  -3.20346    -5.01215   -0.78908     0.126854   -0.194768  
H  1.12915   -4.02097    -4.11726    0.00313837 -0.0667768  -0.146957  
H  1.36842   -3.67432    -5.84044    0.00325785  0.658238    0.649674  
H  2.24384   -0.113103   -5.15138   -0.122118   -0.806576    0.059129  
H  3.23016   -1.55073    -5.47529    0.589899   -0.104486   -0.0680699 
H  1.76445   -1.2816     -6.39546   -0.136478    0.0184649  -0.138602  
H  1.87654   -3.41732    -2.23453   -0.108137    0.0885696   0.042694  
H  1.574     -2.6344      0.0619967  0.0480472   0.0633115  -0.247897  
H  0.362704  -0.706417    1.4731     0.0285025   0.354927    0.350712  
H  1.73556    1.89102     0.614292   0.213255    0.0228409  -0.502357  
H -0.889725   2.4585      2.50909   -0.093285    0.0282488  -0.086645  
H -0.992873   3.11373     4.9176     0.0458578  -0.0851341  -0.241116  
H  3.02908    1.83589     5.43866   -0.108113   -0.0581904  -0.202324  
H  3.15609    1.11979     3.07613   -0.377654    0.271835    0.0208242 
H  0.399432   1.18504    -1.42258    0.0429897   0.173832    0.157505  
H  0.598704   0.41432    -3.68152    0.131066    0.0094171  -0.058415  
36
Energy=-233.681347029 Properties=species:S:1:pos:R:3:forces:R:3
C  1.87914    -2.35811    -5.14691  -0.154555   -0.095614    0.391866  
N  2.33935    -1.07863    -4.64634   0.081842   -0.025957    0.166227  
C  3.171      -0.249159   -5.48785  -0.368874    0.477785    0.0508574 
C  1.98606    -0.658401   -3.38926  -0.100893    0.0318076   0.815252  
C  2.08143    -1.52216    -2.27506   0.177081   -0.195157   -0.687766  
C  1.77775    -1.10526    -1.01418  -0.0730532  -0.0837028   0.776784  
C  1.35899     0.202142   -0.750785  0.00687494  0.0463714  -0.313708  
C  1.02262     0.678355    0.559063 -0.29484     0.452401    0.468811  
C  1.09893    -0.00708439  1.71636   0.0712933   0.0789183  -0.0880964 
C  0.698996    0.454627    3.02996  -0.0902406   0.411099   -0.00475072
C  0.765704    1.80946     3.42709  -0.168949   -0.425043   -0.384648  
C  0.297451    2.21297     4.64974  -0.0929546  -0.0647311   0.566214  
C -0.238804    1.26556     5.53381   0.251528    0.396999   -0.447962  
N -0.72292     1.71816     6.80647   0.499946   -0.0623585   0.0750773 
O  0.00730575  2.47391     7.42419  -0.341088   -0.00584199 -0.134662  
O -1.79299     1.30204     7.1888   -0.0966837  -0.0815854   0.0966579 
C -0.283419   -0.0697916   5.17081  -0.256041   -0.282691    0.351817  
C  0.189009   -0.475208    3.93882  -0.236664   -0.263065    0.0543009 
C  1.23845     1.05551    -1.85513  -0.263946   -0.0409851   0.111028  
C  1.51875     0.643974   -3.13073   0.236776   -0.346891   -0.388506  
H  2.30882    -2.53812    -6.11225   0.363694   -0.0810634  -0.447229  
H  0.79406    -2.31541    -5.28709  -0.102147   -0.0518311   0.0736264 
H  2.0883     -3.24724    -4.51028   0.102096    0.73146    -0.164203  
H  3.39114     0.752874   -5.05583  -0.317642   -0.841392   -0.00429033
H  4.11081    -0.750562   -5.66103   0.513204   -0.185879   -0.0814581 
H  2.69542    -0.0888565  -6.4524   -0.12395     0.098254   -0.255222  
H  2.45518    -2.52902    -2.42018  -0.133958    0.078372   -0.0302197 
H  1.85426    -1.78924    -0.168483  0.0832305   0.0683548  -0.389687  
H  0.607356    1.69114     0.577436  0.209447   -0.252045    0.0583128 
H  1.44399    -1.02825     1.7061    0.0071195  -0.15095    -0.0451042 
H  1.15246     2.53441     2.73253   0.0968007   0.071055   -0.0486888 
H  0.317337    3.24754     4.97638   0.0849776  -0.128286   -0.178912  
H -0.685807   -0.783332    5.88538   0.0290739   0.077944   -0.206457  
H  0.0753901  -1.52444     3.65339   0.224044    0.403948    0.100375  
H  0.838039    2.04575    -1.72792   0.0114754   0.222486    0.171842  
H  1.33162     1.31663    -3.95532   0.165974    0.0178134  -0.027477  
36
Energy=-233.113282843 Properties=species:S:1:pos:R:3:forces:R:3
C  0.751557   5.59031   1.58552   -0.298637   -0.355294  -0.417078 
N  1.86868    4.73625   1.23649    0.0474861   0.117401   0.138719 
C  3.21285    5.24208   1.39506    0.166228   -0.469047   0.272236 
C  1.65618    3.46502   0.766917  -0.2957     -0.805586  -0.558577 
C  0.700456   3.20751  -0.241496   0.367852    0.837468   0.357224 
C  0.510642   1.95796  -0.749836  -0.203622   -1.18579   -0.643037 
C  1.25401    0.860597 -0.305702  -0.0107501   0.594562   1.84757  
C  1.07185   -0.527326 -0.654357  -0.286699   -1.34933   -1.33868  
C  0.748275  -1.6249    0.0567056  1.87105     1.50636    0.281713 
C  0.818303  -3.00606  -0.411117  -0.706269   -0.579054  -0.862395 
C  1.87425   -3.945    -0.378117  -0.409503    1.05732    0.416347 
C  1.70082   -5.22243  -0.841844  -0.325312   -0.36726   -0.265784 
C  0.462302  -5.60292  -1.37854    0.943303    0.265945   0.107258 
N  0.323689  -6.9432   -1.87225   -0.765508    0.240174   0.242103 
O -0.821208  -7.31029  -2.07331    0.273803   -0.23027   -0.170818 
O  1.31724   -7.61732  -2.02323   -0.00699383 -0.0145896 -0.054295 
C -0.57243   -4.68541  -1.44504   -0.507355   -0.301787  -0.311356 
C -0.396393  -3.39852  -0.97785   -0.380241   -0.491183   0.0795235
C  2.18524    1.10557   0.71172   -0.338639   -0.0508873  0.148488 
C  2.37109    2.35186   1.24772   -0.00670075  0.811716  -0.0127822
H  1.09995    6.40968   2.18231    0.297009    0.455788   0.220124 
H  0.0481949  5.02467   2.20535   -0.0290123  -0.0601154 -0.0914644
H  0.167748   6.01196   0.736425   0.509121   -0.267987   0.176366 
H  4.00474    4.48154   1.21156   -0.830562    0.330588   0.0152951
H  3.36807    6.05715   0.704974   0.170342    0.40537   -0.365355 
H  3.35844    5.62503   2.40222    0.0806225   0.0748223  0.283515 
H  0.138769   4.03548  -0.658015  -0.00824544 -0.0864579  0.155684 
H -0.235186   1.78007  -1.52507    0.12279     0.144504   0.172196 
H  1.27665   -0.638689 -1.72402   -0.199172   -0.480958   0.0220282
H  0.607689  -1.54397   1.12236   -0.187667    0.18209    0.261057 
H  2.81252   -3.65415   0.0607337  0.152164    0.0725061  0.0189526
H  2.4854    -5.97147  -0.813278  -0.037448    0.237582   0.0530902
H -1.51405   -5.00388  -1.88506    0.140106    0.0777378  0.109832 
H -1.25272   -2.71883  -0.979134   0.461714   -0.171401  -0.110244 
H  2.7246     0.287249  1.15502    0.102666   -0.236983  -0.0814521
H  3.04294    2.47115   2.08547    0.12778     0.0920461 -0.0959997
36
Energy=-233.311824458 Properties=species:S:1:pos:R:3:forces:R:3
C  6.30396    2.70085   -1.22734   0.565818    0.343392   0.524949 
N  5.5225     2.3501    -0.058284  0.21628     0.288336  -0.111837 
C  6.00916    2.69916    1.25668   0.0464779   0.0178652 -0.0991987
C  4.31627    1.71486   -0.210494 -0.725576   -0.608001  -0.185069 
C  4.18245    0.59133   -1.05689   0.611605    0.480345   0.226189 
C  3.00225   -0.0773458 -1.18281  -1.18561    -0.697     -0.43079  
C  1.85799    0.307553  -0.478132 -0.185558    1.2214     1.38164  
C  0.527131  -0.253784  -0.474595  0.0835419  -1.43829   -1.38919  
C -0.337889  -0.540317   0.517691  0.745958   -0.0584111 -0.580811 
C -1.54726   -1.3216     0.353937 -0.295717    0.330529  -0.13096  
C -1.89768   -2.04823   -0.806646  0.42495     0.297146   0.446856 
C -3.05706   -2.77594   -0.863474 -0.595714   -0.117464   0.170696 
C -3.92403   -2.78586    0.238803  0.417476    0.434045  -0.653193 
N -5.14153   -3.53938    0.143551  0.0685603  -0.474153   0.474056 
O -5.26021   -4.44523    0.950595 -0.218383    0.26442   -0.148638 
O -5.9398    -3.25554   -0.720495  0.134431   -0.0118744 -0.0258955
C -3.60883   -2.05487    1.37159  -0.401314   -0.166809   0.359563 
C -2.44061   -1.32175    1.42755  -0.0200228  -0.336314   0.413949 
C  1.97838    1.43602    0.343099  0.308077    0.220559   0.0411568
C  3.15207    2.13123    0.462302  0.626211    0.133002  -0.0690857
H  6.4411     1.84309   -1.85532   0.0390245  -0.460797  -0.471136 
H  7.29862    3.00275   -0.883301 -0.0994935   0.0118947 -0.0588032
H  5.91623    3.52898   -1.86252  -0.225905   -0.373463   0.607151 
H  6.86294    2.07334    1.60105  -0.369541    0.110501  -0.412349 
H  6.33356    3.72839    1.24736   0.224578    0.470035   0.141385 
H  5.21877    2.60492    1.99738  -0.0482563  -0.109321  -0.0816553
H  5.05542    0.220413  -1.58114  -0.133044    0.0756232  0.0012124
H  2.91934   -0.939842  -1.84471   0.152799    0.151113   0.158519 
H  0.295594  -0.600822  -1.48676  -0.318445   -0.11879    0.209943 
H -0.0937897 -0.263327   1.53043  -0.0258423   0.138243   0.107278 
H -1.21417   -2.05848   -1.63745   0.00371685 -0.0295909 -0.104778 
H -3.34512   -3.35883   -1.7322    0.196502    0.161733   0.0470422
H -4.31043   -2.06578    2.20185   0.199878    0.0299639 -0.0878785
H -2.18565   -0.812583   2.36083  -0.127068   -0.0463578 -0.466579 
H  1.11188    1.83226    0.842345 -0.186133   -0.0881297  0.0964427
H  3.16962    3.04106    1.04484   0.0957337  -0.0453851  0.0998186
36
Energy=-233.233764221 Properties=species:S:1:pos:R:3:forces:R:3
C  5.62927    -3.4381   -1.20552    -0.47044    0.46419     -0.382102 
N  4.63278    -3.46994  -0.154233    0.467346  -0.524702    -0.217754 
C  4.59377    -4.60673   0.736843   -0.276379   0.0653625    0.019112 
C  3.74003    -2.439    -0.00649517 -0.77497    0.628304    -0.104056 
C  3.04898    -1.90444  -1.11704     0.628758  -0.701609     0.0237715
C  2.12608    -0.911852 -0.979658   -0.784897   0.668976    -0.076611 
C  1.80724    -0.369218  0.268514    0.425579  -0.738946     0.13709  
C  0.827511    0.65657   0.483119   -0.932329   1.41427     -0.236282 
C -0.254352    0.916896 -0.276351    0.601509  -0.920141    -0.122531 
C -1.23752     1.98811  -0.214849   -0.205132   1.08889      0.98587  
C -2.41071     1.94278   0.572103    0.866815  -0.288904    -0.350248 
C -3.19705     3.05266   0.735741   -0.266292   0.815252    -0.125446 
C -2.84696     4.25068   0.096262    0.0390278 -0.852645    -0.0920491
N -3.69196     5.39755   0.268272   -0.0603767  0.287881     0.581766 
O -3.73403     5.85932   1.39564    -0.136957  -0.091122    -0.394956 
O -4.30921     5.81132  -0.686813    0.181066   0.000552724  0.0201521
C -1.71692     4.30246  -0.702013   -0.306551   0.471119    -0.368131 
C -0.925627    3.18346  -0.866438    0.332456   0.068455     0.119232 
C  2.50765    -0.877957  1.36986     0.108812   0.406921    -0.122336 
C  3.45381    -1.85982   1.24411     0.328428  -0.466753    -0.36716  
H  6.39058    -4.16394  -0.999418    0.306218  -0.443942     0.0964236
H  6.1185     -2.45855  -1.20576    -0.091773   0.0577975   -0.0518033
H  5.26104    -3.61601  -2.24106    -0.096024  -0.030752     0.56095  
H  3.71974    -5.27691   0.575299    0.297297   0.420136    -0.123709 
H  5.49076    -5.19064   0.598663    0.214742  -0.207788    -0.0120848
H  4.56445    -4.28005   1.77349    -0.0400731  0.00479775   0.158972 
H  3.22052    -2.33069  -2.09857     0.116189   0.0983669    0.0965177
H  1.60683    -0.51053  -1.85041     0.192971  -0.19911      0.136258 
H  1.064       1.3372    1.30734    -0.30156   -0.279509    -0.0518564
H -0.464286    0.294746 -1.13122     0.141726  -0.505275    -0.178279 
H -2.65735     1.02811   1.08209    -0.0309489 -0.121551     0.0437933
H -4.09293     3.05524   1.34797     0.179856  -0.182807    -0.043212 
H -1.48282     5.23942  -1.20099     0.0661629 -0.206502     0.0755512
H -0.00251659  3.27483  -1.44505    -0.394539  -0.168587     0.181951 
H  2.36963    -0.440979  2.34304    -0.219832   0.0932526    0.171055 
H  4.02225    -2.15922   2.11283    -0.105889  -0.12387      0.0121408
36
Energy=-233.122505824 Properties=species:S:1:pos:R:3:forces:R:3
C  6.97866   0.713988   0.28658   -0.287712  -0.892287   -0.292536  
N  5.90446   0.627033   1.25482    0.795558   0.343044   -0.0854508 
C  6.21552   0.872489   2.64434    0.332086   0.48565    -0.179771  
C  4.62321   0.330998   0.864409  -0.778392  -0.403177   -0.254373  
C  4.3564   -0.736567  -0.0220073  0.790998   0.268158    0.466955  
C  3.08602  -1.07111   -0.382665  -1.30867   -0.524473   -0.376258  
C  1.97425  -0.379942   0.107527   0.391503   1.93827     0.358796  
C  0.587266 -0.525079  -0.266345  -1.21635   -1.54017    -0.578168  
C -0.388456  0.344868  -0.592151   1.45757    0.0850553   0.287734  
C -1.7769    0.0881298 -0.928442  -0.715225  -0.97743    -0.0706311 
C -2.17113  -0.696666  -2.03588    0.56828    0.282586    0.671669  
C -3.48436  -1.03307   -2.23387   -0.820754   0.0102729   0.161792  
C -4.46007  -0.575499  -1.33645    0.943308  -0.146024   -0.390696  
N -5.82471  -0.94679   -1.57944   -0.648394   0.501173    0.152787  
O -6.53527  -0.0836849 -2.06537    0.201457  -0.413087    0.150239  
O -6.18308  -2.05717   -1.25848    0.0989461  0.050678   -0.174442  
C -4.09299   0.219035  -0.26366   -0.631405   0.190315    0.00534042
C -2.76959   0.557632  -0.0654076  0.15972   -0.0234168   0.247487  
C  2.23434   0.695347   0.966862   0.231647   0.22586    -0.264264  
C  3.50683   1.05704    1.32043    0.709934  -0.114516    0.118597  
H  7.48622   1.65266    0.387445   0.368624   0.607629    0.216906  
H  6.5553    0.690662  -0.722919  -0.0231866 -0.0608727   0.170638  
H  7.74374  -0.0933961  0.335219  -0.457258   0.221875    0.260798  
H  7.02057   1.62667    2.79355   -0.458987  -0.364793   -0.373933  
H  5.32952   1.22756    3.1479    -0.203571   0.0971193   0.205468  
H  6.5344   -0.0434956  3.13577    0.157599  -0.277239    0.099746  
H  5.18164  -1.33804   -0.384942  -0.0378453  0.151587   -0.0345921 
H  2.90221  -1.89619   -1.0714     0.153304   0.150006    0.130255  
H  0.342547 -1.591     -0.216877  -0.449807   0.0692766  -0.428006  
H -0.181083  1.40261   -0.581593   0.321128   0.300177    0.0591459 
H -1.41365  -1.06729   -2.70401    0.101711  -0.00717722 -0.0829982 
H -3.81645  -1.64908   -3.06314    0.247464   0.0786202   0.0667919 
H -4.87427   0.575301   0.402935   0.23165   -0.0501359  -0.0286993 
H -2.50261   1.12669    0.829112  -0.0295994 -0.137661   -0.44146   
H  1.42659   1.31891    1.30711   -0.225383  -0.0492901   0.0857502 
H  3.6561    1.94319    1.92034    0.0300525 -0.075601    0.139381  
36
Energy=-233.812616417 Properties=species:S:1:pos:R:3:forces:R:3
C -3.83418  -0.654275  -2.571      0.0284564  0.121636    0.968012   
N -2.84269  -1.6482    -2.2205    -0.869021   0.0325806  -0.361774   
C -3.27604  -3.01417   -2.25272    0.721499  -0.337228    0.237571   
C -1.68041  -1.28245   -1.60751    0.543111   0.271528    0.196074   
C -1.62978  -0.264878  -0.636032   0.127145  -0.346065   -0.322675   
C -0.425022  0.14733   -0.123661  -0.0125165 -0.210783    0.183237   
C  0.788032 -0.443164  -0.496026  -0.502717  -0.546237   -0.395425   
C  2.05815  -0.0770651  0.0364784  0.301554   0.0592035  -0.115374   
C  2.29518   0.909694   0.916082   0.809652  -0.0478752   0.680093   
C  3.61208   1.23856    1.47644   -0.903203   0.550861    0.0470897  
C  4.82881   0.779312   0.96938    0.15037    0.2908      0.379116   
C  6.0154    1.21861    1.51043    0.341021  -0.166914   -0.000266845
C  6.02608   2.13745    2.55515    0.367329   0.0108345  -0.130677   
N  7.26624   2.61226    3.08759    0.318347  -0.348235   -0.0429616  
O  8.29257   2.18755    2.57775   -0.172939   0.183756    0.108242   
O  7.24045   3.37943    4.03295   -0.0746122 -0.0352605  -0.174687   
C  4.83968   2.62569    3.06657   -0.355343   0.210438    0.234427   
C  3.65595   2.1667     2.54413   -0.478089   0.00675642 -0.164097   
C  0.717623 -1.50053   -1.43119    0.0865523  0.866599    0.565755   
C -0.46706  -1.88848   -1.97393   -0.304838  -0.376041   -0.474698   
H -3.80055  -0.439984  -3.61879   -0.098665  -0.0978451  -0.854219   
H -3.54996   0.260159  -2.06577   -0.191501   0.326074    0.0429378  
H -4.87141  -0.904415  -2.28062    0.509927  -0.166045   -0.0374533  
H -3.45537  -3.38139   -3.27076    0.027881   0.0449411   0.171482   
H -2.50837  -3.62262   -1.74513   -0.245361   0.0494004  -0.436784   
H -4.17629  -3.10249   -1.65298   -0.430031  -0.158135   -0.026552   
H -2.55897   0.139689  -0.268415   0.0562442  0.200122    0.0328809  
H -0.420368  0.888455   0.649047  -0.0550183  0.303856    0.157653   
H  2.87429  -0.67211   -0.352737   0.111906   0.0700755   0.0763161  
H  1.45544   1.45025    1.33952    0.227562   0.0585192  -0.0710062  
H  4.87006   0.107122   0.14783   -0.0899009 -0.386331   -0.416959   
H  6.96835   0.85433    1.14627   -0.105666   0.0450132  -0.0454556  
H  4.89073   3.37362    3.8499    -0.156174  -0.150941   -0.0541879  
H  2.71554   2.55355    2.93663    0.25336   -0.127601   -0.102243   
H  1.61851  -1.95888   -1.76911    0.46408   -0.235057   -0.0836887  
H -0.412717 -2.63894   -2.75957   -0.4004     0.0335971   0.230298   
36
Energy=-232.766607574 Properties=species:S:1:pos:R:3:forces:R:3
C -3.9893    0.103609  2.30586    0.22499   -0.175542   -0.119628   
N -2.84351   0.943724  2.58352   -0.691152  -0.279759   -0.0361023  
C -3.03727   2.03683   3.49034    0.733241   0.269169   -0.102935   
C -1.75827   0.878841  1.75983    0.799601  -0.065753   -0.570561   
C -1.8787    0.694045  0.369463   0.0663264  0.227635    0.820063   
C -0.760624  0.524713 -0.40843    0.878005   0.258458   -0.177354   
C  0.534008  0.574395  0.121002  -1.3743    -0.293628    1.78915    
C  1.80209   0.395619 -0.523495   1.2135    -0.582035   -1.70401    
C  2.53025  -0.722479 -0.675888   0.356086   1.15733     1.55685    
C  3.90483  -0.79195  -1.26889   -1.00274   -0.478935   -1.56496    
C  5.21312  -0.670286 -0.797724  -0.974672  -0.0631474  -0.0851304  
C  6.27728  -0.883829 -1.6437     0.45652    0.111688   -0.486557   
C  6.07157  -1.24082  -2.97263    0.124993   0.00775828  0.565456   
N  7.19353  -1.49041  -3.8247     0.691318   0.187025   -0.697223   
O  8.0184   -0.597    -3.94748   -0.358395  -0.420655    0.317537   
O  7.2476   -2.55505  -4.41336   -0.217718   0.320594    0.267052   
C  4.78951  -1.38803  -3.46472    0.0516766 -0.279105   -0.426937   
C  3.72836  -1.14874  -2.62716   -0.0331943 -0.0198637   0.130821   
C  0.642243  0.815241  1.50945   -0.150102  -0.387426   -1.11464    
C -0.460574  0.944145  2.29413   -0.494997   0.0327562   0.633004   
H -4.86081   0.519439  2.76678   -0.585138   0.397939    0.0868435  
H -3.79774  -0.834333  2.81162   -0.0765924 -0.633502    0.000708336
H -4.2037   -0.111723  1.24265    0.241211   0.307347    0.508992   
H -3.38653   1.71449   4.47904    0.125721   0.0220099  -0.208008   
H -2.07855   2.57702   3.56922   -0.373066  -0.251474    0.248844   
H -3.74114   2.73436   3.04767   -0.450371   0.323056    0.119798   
H -2.86132   0.744037 -0.0711884  0.0674415 -0.163737   -0.153171   
H -0.87951   0.435286 -1.46873   -0.012771  -0.210133   -0.404482   
H  2.11155   1.3197   -0.994616   0.579116   0.0891173  -0.0660346  
H  2.16664  -1.64994  -0.246637   0.063268   0.0178918  -0.031813   
H  5.41831  -0.437171  0.218169  -0.0415276  0.194382    0.62139    
H  7.29887  -0.769761 -1.302     -0.13233   -0.0201753   0.0900999  
H  4.6712   -1.71066  -4.49308   -0.151132   0.0973389   0.1156     
H  2.71354  -1.27103  -3.00568    0.319128   0.078717    0.0962298  
H  1.60668   0.82915   1.96283    0.506616   0.0559499   0.131641   
H -0.282079  1.0243    3.36422   -0.378554   0.168704   -0.150524   
36
Energy=-232.725220243 Properties=species:S:1:pos:R:3:forces:R:3
C  6.64666   0.273675  -1.96796   -0.348628  -0.849229   0.28815   
N  5.99511   0.580075  -0.7128     0.92384    0.0249095 -0.543362  
C  6.83497   0.985409   0.375997  -0.0544648 -0.282343   0.367773  
C  4.7009    0.208572  -0.49497   -0.880967  -0.17541   -0.00314999
C  4.17861  -1.01105   -0.965632   0.197411   0.643712   0.335312  
C  2.84421  -1.2977    -0.820393  -0.870108  -0.169979   0.602026  
C  1.95958  -0.432135  -0.16688    0.90909    2.30226    0.645895  
C  0.556283 -0.526194   0.139119  -1.72304   -1.65888   -0.396816  
C -0.433126  0.381121   0.176887  -0.130602   1.30333   -0.92755   
C -1.93811   0.40757    0.304701   0.846115  -2.50166    1.36417   
C -2.81702   0.0808183 -0.729312   0.12552    0.146133   0.459574  
C -4.11253  -0.28785   -0.447458  -0.574145   0.283741  -0.0726738 
C -4.56395  -0.35934    0.866672  -0.0717103 -0.162507  -0.325378  
N -5.90339  -0.777661   1.14571   -0.53413    0.0606015 -0.18621   
O -6.70239  -0.756028   0.22116    0.294042  -0.100973   0.289323  
O -6.18755  -1.09626    2.28618    0.164791   0.057593  -0.242306  
C -3.71367  -0.0608732  1.9133    -0.0388788  0.204542   0.382101  
C -2.42926   0.332641   1.63003    0.570246   0.24857   -0.0711432 
C  2.50809   0.763882   0.349059   0.0870224 -0.619091  -0.723978  
C  3.82023   1.07442    0.174709   0.694202   0.513004   0.0204732 
H  6.81155   1.16706   -2.53328    0.343531   0.761712  -0.269748  
H  5.95059  -0.324086  -2.54276    0.0151359 -0.187702  -0.282281  
H  7.59637  -0.285907  -1.88053   -0.355592   0.214035   0.201699  
H  6.69364   2.03372    0.666652   0.0681216 -0.171081   0.0130129 
H  6.64142   0.311936   1.22814    0.0019894  0.439171   0.0634405 
H  7.86397   0.808871   0.079479   0.180608   0.263376   0.0317886 
H  4.85985  -1.73086   -1.38988   -0.148226  -0.0755911 -0.167359  
H  2.48438  -2.25289   -1.14364   -0.210468  -0.337127  -0.266315  
H  0.343383 -1.57608    0.294192  -0.800469  -0.266983   0.0741194 
H -0.20477   1.41835   -0.0437406  0.715186   0.2343    -0.113727  
H -2.50573   0.0843243 -1.74498    0.359387   0.0133868 -0.530053  
H -4.81546  -0.520833  -1.23806    0.123953  -0.0432211  0.0238758 
H -4.08975  -0.171602   2.9242     0.168518   0.107034  -0.0774012 
H -1.74962   0.561722   2.45083   -0.149284  -0.108844  -0.249897  
H  1.86656   1.46876    0.825991  -0.251722   0.222234   0.293161  
H  4.12993   2.06016    0.514951   0.353723  -0.333025  -0.00654399
36
Energy=-232.56481122 Properties=species:S:1:pos:R:3:forces:R:3
C  4.47223  -2.72237    3.74507   0.634229   0.0475169  0.0168226
N  4.79755  -1.58579    2.90874  -0.524984  -0.816692   0.393513 
C  5.92878  -0.782325   3.2713    0.574704  -0.298821  -0.829677 
C  3.85021  -1.12995    2.03972  -0.645387   0.37156   -0.645358 
C  2.48186  -1.09474    2.36861   0.620092  -0.106798  -0.151329 
C  1.55025  -0.732292   1.42807  -0.0248782  0.462476  -0.108097 
C  1.90772  -0.339595   0.133139  0.991007   0.318904   0.873553 
C  0.983997  0.13271   -0.845316 -1.36037    0.0332017 -1.21952  
C -0.218736  0.688853  -0.626875 -2.65655    0.990796   1.6149   
C -1.48579   1.0968    -1.3947    3.39103   -0.955333  -2.04649  
C -2.34467   2.1908    -1.27669   0.58084   -0.575649   0.171642 
C -3.10017   2.59823   -2.3523   -0.612651  -0.104532  -0.409571 
C -3.00991   1.94307   -3.57642  -0.0818055  0.0155684  0.588044 
N -3.7876    2.38153   -4.69457  -0.489153   0.879711  -0.829617 
O -3.24137   3.15267   -5.46958  -0.161832  -0.476765   0.331082 
O -4.94216   2.00954   -4.80197   0.599756  -0.0224829  0.251631 
C -2.15537   0.869173  -3.73126  -0.138837  -0.289367  -0.381518 
C -1.42195   0.446682  -2.65033  -0.138605  -0.125195  -0.11766  
C  3.28878  -0.326857  -0.166869 -1.16523   -0.276201   0.0126906
C  4.21561  -0.722648   0.745757  0.628103  -0.219899   0.178056 
H  3.90752  -2.41507    4.6004   -0.674227   0.0749766  0.739899 
H  5.42746  -3.06672    4.12082   0.230408  -0.418845   0.0947221
H  3.9634   -3.57348    3.25575   0.223226   0.762295  -0.159487 
H  6.15542  -0.786943   4.34462  -0.192968  -0.0681969 -0.295868 
H  6.7794   -1.17465    2.68846   0.330178   0.175146   0.472167 
H  5.76586   0.232212   2.92186  -0.0644721  0.202329   0.169617 
H  2.19349  -1.30493    3.38589  -0.141122  -0.193824  -0.0545585
H  0.522147 -0.667103   1.71982  -0.383135  -0.111366   0.0409014
H  1.32687  -0.0526993 -1.85512  -0.0855035  0.16407   -0.257562 
H -0.51357   0.922548   0.390533  0.675871  -0.181424   0.657521 
H -2.41783   2.74474   -0.373202  0.0808242  0.272104   0.602604 
H -3.79019   3.42941   -2.27212   0.133131  -0.029621   0.129481 
H -2.08029   0.413689  -4.71233   0.0767425 -0.112385   0.183461 
H -0.738992 -0.394814  -2.76675  -0.264107   0.300222   0.0161689
H  3.60659  -0.0661214 -1.15018   0.0998028  0.233707  -0.491281 
H  5.24342  -0.777838   0.393714 -0.0641172  0.0788119  0.459122 
36
Energy=-232.919422277 Properties=species:S:1:pos:R:3:forces:R:3
C -0.77503   5.08801  -1.60356    0.295229   0.256894   0.153845 
N  0.610648  4.69092  -1.46628   -0.259855  -0.812134   0.420296 
C  1.64147   5.4859   -2.06812   -0.615891   0.485454  -0.340834 
C  0.886423  3.41705  -1.06424    0.208324  -0.849864   0.337519 
C  0.114534  2.31415  -1.47603    0.341789   0.392262   0.206878 
C  0.358242  1.06487  -0.962401   0.291072  -0.0907605 -0.0817124
C  1.39693   0.817225 -0.0576101  0.0224394  1.01929   -0.381895 
C  1.71214  -0.466164  0.475648   0.0519879 -1.60761    0.656006 
C  1.02115  -1.59993   0.27392   -1.13635   -1.46774   -1.28328  
C  1.06406  -3.07274   0.650498   2.09453    1.754      1.89161  
C  1.63114  -4.10078  -0.104476  -0.27048    0.318082   0.331641 
C  2.0307   -5.26856   0.504085  -0.323214  -0.658486   0.0554246
C  1.89489  -5.43948   1.87819   -0.0528338 -0.261038  -0.497126 
N  2.32344  -6.65593   2.498      0.699934  -0.282199   0.313174 
O  2.89491  -6.54766   3.57288   -0.382628  -0.041847  -0.217643 
O  2.14826  -7.71421   1.92157   -0.0663979  0.458725  -0.016737 
C  1.35525  -4.43388   2.65602   -0.184907  -0.0654704  0.384516 
C  0.932321 -3.27979   2.04445   -0.170536   0.374489  -0.125695 
C  2.19866   1.92315   0.305253  -0.685759  -0.925393  -0.123549 
C  1.93958   3.17134  -0.167442   0.0652086  0.619922   0.0317847
H -0.962486  5.42513  -2.60162   -0.321888   0.0900849 -0.902264 
H -0.88528   5.9556   -0.965314  -0.348572   0.378036   0.349297 
H -1.54235   4.34522  -1.31683    0.876445   0.18712   -0.0787677
H  2.66239   5.1581   -1.83645   -0.588654  -0.0671776 -0.0166789
H  1.46771   5.48954  -3.1576     0.39817   -0.0261978 -0.0221752
H  1.48533   6.50672  -1.73421    0.310546   0.395259   0.11936  
H -0.630291  2.46639  -2.2404    -0.158096  -0.0804397  0.0836148
H -0.211877  0.236539 -1.33008   -0.276279  -0.226554  -0.0628785
H  2.59168  -0.465237  1.10655    0.0356775 -0.221496   0.128413 
H  0.180835 -1.58918  -0.411949  -0.223029   0.725463  -0.286771 
H  1.78946  -3.9999   -1.15006    0.0791442  0.242156  -0.599085 
H  2.44987  -6.08647  -0.0692723  0.0067026  0.130787  -0.0176161
H  1.30743  -4.58763   3.72826   -0.106981   0.138577  -0.117811 
H  0.51313  -2.47815   2.65252    0.160818  -0.20014   -0.201315 
H  2.98106   1.78923   1.01644    0.422244  -0.141869   0.306072 
H  2.54366   3.97635   0.245379  -0.187905   0.0598002 -0.395615 
36
Energy=-233.210679241 Properties=species:S:1:pos:R:3:forces:R:3
C  5.11416  -1.34566   4.12241  -0.126407   0.581311  -0.765861  
N  4.20935  -2.05264   3.24163   0.909419  -0.0584286  1.33911   
C  4.47484  -3.4498    3.06107  -0.871981  -0.285887  -0.397828  
C  3.39528  -1.35815   2.39581  -0.568212   0.396489  -0.606008  
C  3.80925  -0.174878  1.75529  -0.156293  -0.688902   0.515062  
C  2.92417   0.552006  0.998876 -0.685998   0.0586668 -0.513901  
C  1.60371   0.138506  0.788547  0.972097  -2.25281    0.29085   
C  0.636772  0.699076 -0.111321 -0.471219   1.59574   -0.627537  
C  0.274932  0.379818 -1.36461  -0.434319  -0.203376   0.599639  
C -0.740889  1.07838  -2.16276   0.418621  -0.343543  -0.449075  
C -1.32799   2.2898   -1.7937   -0.040261  -0.244503  -0.469118  
C -2.19285   2.93063  -2.65107  -0.569354   0.20576   -0.159871  
C -2.4833    2.3962   -3.90241  -0.0808161  0.0824391  0.488596  
N -3.37542   3.07646  -4.79056  -0.26604    0.808966  -0.612169  
O -2.90293   3.4541   -5.85254  -0.186234  -0.382665   0.355844  
O -4.52378   3.28353  -4.44226   0.51432   -0.192768   0.109994  
C -1.90395   1.20892  -4.30516   0.0228246 -0.04993   -0.339381  
C -1.06212   0.556715 -3.43869   0.561501  -0.305438   0.453925  
C  1.21705  -1.07943   1.39239   0.313314   0.974093  -0.334538  
C  2.07507  -1.78534   2.17601   0.224196  -0.406144   0.655184  
H  5.24323  -1.89643   5.03065   0.18248   -0.538375   0.437348  
H  4.62166  -0.421218  4.39642   0.0188116  0.400392   0.0210177 
H  6.1053   -1.09957   3.69837  -0.209834  -0.20965   -0.00527381
H  4.95007  -3.91375   3.93417  -0.248613   0.282886  -0.243031  
H  3.50966  -3.93422   2.83539   0.384569  -0.162208   0.257035  
H  5.09214  -3.58106   2.17809   0.481372  -0.3063    -0.187838  
H  4.84564   0.112568  1.82929  -0.0447827  0.203635   0.0877951 
H  3.2792    1.42086   0.483692  0.0703623  0.388946  -0.145207  
H  0.21754   1.57046   0.375061 -0.409172   0.418502  -0.328708  
H  0.660327 -0.532311 -1.80749   0.138389   0.166063  -0.0294906 
H -1.10621   2.75433  -0.864451  0.159487   0.147782   0.521863  
H -2.6768    3.85862  -2.3717    0.110816  -0.0523717  0.0539936 
H -2.12056   0.848238 -5.30446   0.0944791 -0.144694   0.189108  
H -0.594345 -0.376479 -3.75243  -0.152916   0.241915   0.108289  
H  0.211977 -1.41794   1.28695  -0.470438  -0.150468  -0.198872  
H  1.65975  -2.65462   2.6812    0.415833   0.0248689 -0.070946  
36
Energy=-232.799893062 Properties=species:S:1:pos:R:3:forces:R:3
C  6.61117   1.27497    1.47455   0.344064  -0.213004   -0.233057  
N  6.05182   0.731537   0.254357  0.5224    -0.0762966   1.31617   
C  6.84343   0.811558  -0.938256 -0.343934  -0.728081   -0.359523  
C  4.71293   0.474112   0.215094 -0.9641    -0.286566   -0.223082  
C  3.76701   1.31154    0.836171  0.657541  -0.407176   -0.266205  
C  2.44086   0.959      0.866739 -0.447244  -0.150486   -0.52763   
C  1.96113  -0.203509   0.252514  1.65492    0.776129   -0.691602  
C  0.581865 -0.555227   0.133161 -2.21321   -0.312365    0.27588   
C -0.450384  0.208179  -0.260856  0.0247567  0.786822   -1.07364   
C -1.92158   0.0154007 -0.485061  0.302926  -1.56414     1.79277   
C -2.42847  -0.907834  -1.4011   -0.0719628  0.33573     0.470347  
C -3.73661  -1.32573   -1.31242  -0.764993   0.122901   -0.265752  
C -4.56956  -0.853003  -0.303193  0.431933  -0.27665    -0.400427  
N -5.91646  -1.32743   -0.213927 -1.12298   -0.0543126   0.0285402 
O -6.69674  -0.977478  -1.08706   0.582409  -0.254773    0.287446  
O -6.22624  -2.01302    0.74363   0.295158   0.277303   -0.275279  
C -4.09298   0.0465514  0.63016  -0.33966    0.111287    0.138893  
C -2.79567   0.483318   0.525069  0.872525   0.305285   -0.153565  
C  2.91333  -1.00716   -0.414544 -0.89993    0.393376    0.858559  
C  4.2346   -0.686557  -0.415616  0.667315  -0.103266    0.00534443
H  6.60924   2.34458    1.44555  -0.102874   1.00842     0.243866  
H  7.65094   0.973615   1.45779   0.37954   -0.147202    0.32488   
H  6.16493   0.932793   2.42666  -0.121003  -0.0484611  -0.820431  
H  7.90881   0.981711  -0.739716 -0.450533  -0.134667    0.0470581 
H  6.69185  -0.134961  -1.48443   0.428438   0.238473    0.00348443
H  6.44604   1.59484   -1.57582   0.170653   0.432323   -0.284713  
H  4.10161   2.25552    1.23509  -0.054226  -0.0422696   0.235335  
H  1.73722   1.63817    1.30262  -0.290203   0.159585    0.266386  
H  0.413401 -1.5634     0.489304 -0.41803   -0.253579   -0.158421  
H -0.250613  1.1916    -0.672711  0.625532   0.339985    0.292521  
H -1.81897  -1.32468   -2.16479   0.494734  -0.159811   -0.349004  
H -4.15404  -2.02255   -2.02909   0.14462    0.00932164  0.0291229 
H -4.75954   0.35682    1.42705   0.22759    0.120472   -0.0499227 
H -2.40958   1.18674    1.26278  -0.0672958 -0.227873   -0.192708  
H  2.59979  -1.91878   -0.868996 -0.257556  -0.395219   -0.296103  
H  4.90545  -1.41551   -0.865009  0.102678   0.418786    0.00445465
36
Energy=-232.565797139 Properties=species:S:1:pos:R:3:forces:R:3
C  6.70502   -0.22425  -1.66609   -0.486138   0.018872   -0.0205973
N  6.01523   -0.591331 -0.447609   0.208058  -0.44763    -0.579115 
C  6.74849   -1.27449   0.578739   0.839559   0.193016   -0.181366 
C  4.65156   -0.615022 -0.430888  -1.0619     0.0933579  -0.137083 
C  3.89255   -1.03753  -1.53867    0.32972    0.22974     0.659872 
C  2.52341   -0.942685 -1.51978   -0.947923  -0.257543    0.424703 
C  1.82085   -0.476115 -0.402839   1.56011    1.05418     1.6189   
C  0.415219  -0.310372 -0.146533  -2.25477   -0.39138    -1.03267  
C -0.294427   0.710964  0.360272   0.265755   1.81361     0.0523856
C -1.74035    1.12239   0.572443   0.0887754 -3.23563    -0.451856 
C -2.5244     1.83444  -0.336771   0.246025  -0.243207    0.4274   
C -3.89719    1.76253  -0.273559  -0.444112   0.283867    0.12483  
C -4.52672    0.969233  0.68048   -0.080614   0.405427   -0.434476 
N -5.95568    0.901636  0.713707  -0.472137  -0.519521    0.17989  
O -6.47383    0.662334  1.79441    0.213204   0.135607   -0.342459 
O -6.57504    1.02911  -0.326996   0.286094   0.21584     0.195654 
C -3.77918    0.237436  1.58222   -0.138929   0.0231354   0.52673  
C -2.41026    0.330619  1.5356     0.454458   0.0038839   0.0679099
C  2.59221   -0.10687   0.7224    -0.119245   0.00609615 -0.980339 
C  3.95059   -0.159639  0.698279   0.826768   0.131875    0.27521  
H  7.75911   -0.353612 -1.53547    0.575324  -0.259799    0.0326647
H  6.54417    0.838669 -1.79478   -0.122447   0.400149   -0.337362 
H  6.38375   -0.739293 -2.59034    0.0927866  0.0158562   0.467529 
H  6.18033   -2.0346    1.12904    0.0329608  0.284734   -0.327109 
H  7.63514   -1.71962   0.0961682 -0.30966   -0.2423      0.366761 
H  7.1236    -0.515256  1.25755    0.171405  -0.00787585  0.644076 
H  4.4083    -1.48498  -2.37293   -0.160651   0.135877   -0.147113 
H  1.96956   -1.31676  -2.35626   -0.257814   0.00119171 -0.402974 
H -0.0864494 -1.19072  -0.527254  -0.79367   -0.0363299  -0.0563515
H  0.226835   1.60782   0.677429   0.886308   0.0438729  -0.0952484
H -2.08738    2.42256  -1.10594    0.41659    0.28116    -0.407955 
H -4.52175    2.32743  -0.954903   0.118305  -0.0685569  -0.0249231
H -4.30566   -0.403084  2.28091    0.192787   0.0838996   0.0117448
H -1.81308   -0.250386  2.23838   -0.146524   0.117049   -0.269047 
H  2.10297    0.284873  1.58441   -0.264753   0.0780971   0.390499 
H  4.46246    0.240301  1.57086    0.256288  -0.340622   -0.238713 
36
Energy=-232.558723557 Properties=species:S:1:pos:R:3:forces:R:3
C -1.76927   -4.47469  -2.01167   -0.553832    0.293863   -0.759613  
N -2.18281   -3.167    -1.54817    0.0831633  -1.51955     0.0357353 
C -3.49522   -2.7254   -1.91973   -0.264059    0.444292    0.881767  
C -1.24652   -2.30751  -1.05311    0.533824    0.623285    0.50916   
C  0.0367345 -2.18521  -1.61886   -0.721304   -0.147601    0.283095  
C  0.985084  -1.39034  -1.02498    0.0188725   0.721213    0.137228  
C  0.717311  -0.636611  0.123513  -1.88477    -0.130333   -0.963342  
C  1.61538    0.30754   0.708424   1.57431     0.715523    0.542038  
C  2.33722    1.26626   0.105618   1.5417     -1.37379    -0.946217  
C  3.54887    1.9979    0.638722  -2.16135     1.04991     1.14254   
C  4.91746    2.07671   0.375673  -1.09139    -0.286726   -0.125258  
C  5.69114    3.02414   1.00615    0.287746    0.405075    0.494143  
C  5.12478    3.92846   1.89906    0.175055   -0.474883   -0.560683  
N  5.94816    4.92138   2.51828    0.532102    0.790602    0.878205  
O  6.50875    4.61763   3.56094   -0.281448   -0.00827624 -0.662255  
O  6.01003    6.02452   2.00625   -0.0962523  -0.545773    0.0217924 
C  3.77036    3.88915   2.16639    0.0206009   0.449081    0.353737  
C  3.00394    2.92659   1.55738    0.132991    0.00585406  0.0614306 
C -0.591394  -0.726139  0.649613   1.20154    -0.16944    -0.163042  
C -1.52504   -1.54173   0.0913393 -0.557514   -0.419479    0.00183553
H -0.707404  -4.59743  -1.96381    0.520734   -0.0664561   0.370259  
H -2.0291    -4.49379  -3.06255   -0.0986514  -0.547799   -0.588816  
H -2.26061   -5.33238  -1.516      0.0300284   0.572731    0.104349  
H -4.1177    -3.52313  -2.34348    0.36165     0.225092    0.273162  
H -3.95769   -2.30795  -1.00922   -0.34777    -0.22539    -0.33795   
H -3.40734   -1.90014  -2.61912   -0.158898    0.151845   -0.452744  
H  0.234833  -2.68495  -2.55332    0.19914    -0.10678     0.0491    
H  1.93608   -1.27772  -1.50382    0.421762   -0.0142561  -0.0744872 
H  1.72931    0.120494  1.76846    0.338692    0.225571    0.248905  
H  2.16001    1.47727  -0.943538   0.0186237  -0.216822   -0.117481  
H  5.38614    1.43235  -0.326907   0.153536   -0.488754   -0.412894  
H  6.75879    3.08408   0.8331    -0.119969   -0.104282   -0.120114  
H  3.35957    4.63885   2.83333   -0.118612   -0.190149   -0.045265  
H  1.9328     2.89437   1.75668    0.377093    0.0446874  -0.0134364 
H -0.832334  -0.195408  1.54189   -0.0768108   0.382521    0.392006  
H -2.47038   -1.62445   0.623181   0.00946637 -0.0646     -0.436891  
36
Energy=-232.646455694 Properties=species:S:1:pos:R:3:forces:R:3
C  5.94175  -0.597509  -3.03753   -0.349024  -0.953773    0.311672 
N  5.79753  -0.179252  -1.65981    1.19443   -0.48521    -1.24113  
C  7.01584  -0.0779829 -0.910599  -0.176246   1.05153     0.668699 
C  4.57849  -0.211623  -1.04881   -0.810698  -0.0227297   0.2977   
C  3.64722  -1.24141   -1.28133    0.506737   0.529117    0.257675 
C  2.391    -1.17934   -0.731833  -0.455243   0.211789    0.473669 
C  1.99352  -0.135043   0.110961   1.69311    0.705523   -0.808271 
C  0.712744  0.058696   0.714715  -2.33935   -0.550119    0.519269 
C -0.468519  0.191998   0.0898735 -0.411864  -0.951727   -1.01236  
C -1.91196   0.192686   0.495519   0.877865   1.20222     1.91468  
C -2.50282  -0.880346   1.16478    0.0446012  0.579155   -0.161997 
C -3.68884  -0.707358   1.84092   -0.801235  -0.00972434  0.0246304
C -4.30936   0.537138   1.88578    0.441395  -0.591468   -0.0295925
N -5.52699   0.694734   2.62051   -1.16885    0.360721    0.378416 
O -6.57241   0.447953   2.03754    0.69418   -0.0196172   0.238502 
O -5.46436   1.10923    3.76383    0.174871  -0.225505   -0.459541 
C -3.74057   1.62328    1.24998   -0.383471   0.199194   -0.0276359
C -2.57127   1.44381    0.553319   0.758426  -0.205154   -0.490342 
C  2.95648   0.863868   0.380033  -0.774288  -0.824737   -0.234999 
C  4.18957   0.831454  -0.191793   0.73482    0.237252   -0.24498  
H  5.85151   0.237136  -3.70095    0.175835   0.744467   -0.455157 
H  5.10309  -1.24747   -3.253     -0.052083  -0.296615   -0.422736 
H  6.87463  -1.14662   -3.26325   -0.389481   0.302293    0.358558 
H  7.90878  -0.347759  -1.48792   -0.483062   0.151868    0.139533 
H  7.07746   0.964968  -0.556153   0.575315  -0.141093   -0.0297358
H  6.93794  -0.694913  -0.0210671  0.237553  -0.311581    0.228557 
H  3.96349  -2.09938   -1.85235   -0.20737   -0.0562401  -0.0742274
H  1.72051  -1.99986   -0.885309  -0.351844  -0.221378   -0.149137 
H  0.76058   0.0273898  1.79563   -0.267327   0.240939    0.207407 
H -0.497483  0.157485  -0.993929   0.622222   0.168308   -0.320254 
H -2.04587  -1.83902    1.18985    0.407872  -0.469909   -0.0644184
H -4.1744   -1.53412    2.34503    0.157642  -0.00582354 -0.0294519
H -4.23116   2.58546    1.34563    0.195109  -0.0413418  -0.186439 
H -2.11171   2.29792    0.0559419 -0.0784552 -0.244786    0.171653 
H  2.68874   1.69564    0.990233  -0.18164    0.34001     0.3537   
H  4.82682   1.69388   -0.0087419  0.189548  -0.395856   -0.101911 
36
Energy=-233.254797463 Properties=species:S:1:pos:R:3:forces:R:3
C -5.96676   3.03002   0.69913    -0.633612   -0.641025   0.465779 
N -4.66415   3.26072   1.294      -0.951707    1.45772   -0.20765  
C -4.38969   4.61479   1.75816     0.996755   -1.03457    1.30233  
C -3.65467   2.41506   0.99592     0.704953   -0.640829  -0.700587 
C -3.72968   1.62847  -0.189978    1.03972    -0.196323   0.478987 
C -2.71946   0.727831 -0.476879   -0.0318133   0.69422    1.08781  
C -1.59938   0.608784  0.371345    0.398006   -0.267893  -0.372627 
C -0.49229  -0.315286  0.194679    0.0231815   1.35484    0.749406 
C -0.191272 -1.06607  -0.854843   -0.815324   -0.83206   -1.01011  
C  0.873841 -2.02613  -0.984575    0.266337    0.420046   1.33656  
C  1.54383  -2.55136   0.140694   -0.00766143  0.0943851 -0.266855 
C  2.49061  -3.54017   0.00800987 -0.478245    0.217691  -0.237971 
C  2.87511  -3.96019  -1.25669     0.103325    0.132214   0.592571 
N  3.8495   -5.00043  -1.39623    -0.734124    0.303395  -1.56715  
O  4.19419  -5.66516  -0.449049    0.139569    0.135236   0.165439 
O  4.18584  -5.17512  -2.56524     0.555675   -0.444124   0.594143 
C  2.29832  -3.35658  -2.36809     0.500929   -0.771483   0.146991 
C  1.28771  -2.46343  -2.21967    -0.553192    0.17994   -1.1715   
C -1.45654   1.47703   1.4536     -1.39903     0.183178   0.409159 
C -2.51389   2.30784   1.81465     0.937981    0.588734   0.0864327
H -6.61333   2.55354   1.44037    -0.365478    0.682195   0.653637 
H -5.90887   2.19315   0.0341686   0.0609134  -0.0512514 -0.816299 
H -6.51906   3.84764   0.198928    0.765237   -0.104642   0.451599 
H -4.47175   4.6898    2.87306    -0.0257686  -0.0549687 -0.692123 
H -3.37501   4.93825   1.48405    -0.162626   -0.260289   0.0523477
H -5.06616   5.28261   1.31451    -0.984542    0.848897  -0.491556 
H -4.53083   1.80415  -0.901558    0.446298   -0.299088   0.0919576
H -2.78686   0.123568 -1.33891    -0.0322538  -0.472078  -0.724512 
H  0.222555 -0.138419  0.992502    0.165663   -0.598051  -0.0432498
H -0.916563 -1.07064  -1.67755     0.36656    -0.0163981  0.0997857
H  1.31033  -2.18094   1.11614    -0.231968    0.0123815  0.306212 
H  2.88453  -4.05031   0.847698    0.417004   -0.162584   0.682019 
H  2.61045  -3.66955  -3.33158     0.224058   -0.195494  -0.662677 
H  0.783807 -2.12539  -3.11864     0.0384421   0.183159   0.12089  
H -0.592778  1.42218   2.10388    -0.0663653   0.0354096 -0.155254 
H -2.31166   2.96722   2.68819    -0.676901   -0.48048   -0.753933 
36
Energy=-231.608996225 Properties=species:S:1:pos:R:3:forces:R:3
C -6.17358  -2.86841    0.18458   -1.30116     0.410754    0.419697 
N -5.74571  -1.60216   -0.38235   -1.0099     -0.98652    -0.162318 
C -6.59637  -0.9354    -1.36039    0.551813   -1.35732    -0.832201 
C -4.42085  -1.34494   -0.342144   1.46748     0.0324019  -0.281583 
C -3.50415  -2.4249    -0.187047   0.196015    1.07264    -0.268993 
C -2.14854  -2.1626    -0.100187   0.27522     1.35121    -0.037254 
C -1.6631   -0.842703  -0.202366  -0.754102    3.47848     0.708193 
C -0.393312 -0.0350484 -0.0419828  1.60127    -4.95541    -0.129034 
C  0.124908  1.02139    0.567254  -1.93771     1.38209     0.154327 
C  1.45131   1.60881    0.57247    0.472039   -0.790216    0.79657  
C  2.06501   2.05382    1.76257   -0.424419   -0.00096639 -0.518092 
C  3.40592   2.35739    1.80153   -0.0644701  -0.0417184  -0.488658 
C  4.15258   2.32938    0.63301   -0.20416    -1.21267    -0.46715  
N  5.5687    2.55623    0.652073  -0.377069    1.73861     0.179519 
O  6.38217   1.81604    0.153846  -0.48798    -0.0473735   0.13762  
O  5.79786   3.65779    1.14634    0.807917   -0.481168    0.0730131
C  3.51828   2.00514   -0.560634   1.08092     0.0689744   0.416957 
C  2.22306   1.60087   -0.564342  -0.495921   -0.418406   -1.10817  
C -2.54496   0.197303  -0.496031  -2.60358    -0.556678    0.481543 
C -3.91736  -0.0365522 -0.475634  -0.00875471  0.675692   -1.06618  
H -7.18635  -2.71059    0.563953  -0.580477   -0.116266   -0.675164 
H -5.712    -3.02926    1.13692    1.14104    -0.150191    0.357149 
H -6.13901  -3.81057   -0.394103   0.0894789   0.665482   -0.204772 
H -6.0488   -0.75482   -2.32108   -0.281517   -0.125898    0.706358 
H -7.47647  -1.55043   -1.5981     0.347072    0.0152618   0.151779 
H -6.94191  -0.0206918 -0.980465  -0.43245     1.3689      0.493011 
H -3.86686  -3.44759   -0.226987   0.245635    0.340299    0.182524 
H -1.47028  -2.95758    0.0438669  0.646893   -0.717002    0.178345 
H  0.223872 -0.871216  -0.356174   1.96248     0.610378   -0.319244 
H -0.586977  1.74756    0.978122  -0.115248   -0.229697    0.288098 
H  1.48219   2.15275    2.65349   -0.198351   -0.189494    0.34058  
H  3.90941   2.53942    2.71469    0.197173    0.322615    0.705243 
H  4.09102   2.00379   -1.45262    0.386261   -0.0274545  -0.649401 
H  1.81774   1.23155   -1.50011   -0.155235    0.124253    0.116003 
H -2.1924    1.21505   -0.604917  -0.129333   -0.227294   -0.0580938
H -4.54506   0.848677  -0.722868   0.0931337  -1.0263      0.379776 
36
Energy=-232.933922952 Properties=species:S:1:pos:R:3:forces:R:3
C  3.81669   -1.25787   -2.2929    -0.0520084  0.764173   0.818301 
N  2.47852   -1.54219   -2.78012    1.24237   -1.53269   -1.26722  
C  2.34797   -1.96208   -4.16991    1.59978    0.625457   0.143549 
C  1.40435   -1.06513   -2.11559   -0.612492   0.822862   0.563828 
C  1.54778    0.0907555 -1.29457   -0.813751  -0.438896  -0.167268 
C  0.46118    0.557145  -0.576382  -0.245752  -1.17835   -0.485949 
C -0.794476  -0.0761376 -0.678919   0.128133  -0.0850734  0.563549 
C -1.98652    0.177853   0.125505  -0.0663205  1.36252   -1.7717   
C -2.10228    0.766527   1.30696    1.36428   -0.798672   1.27216  
C -3.30697    0.936946   2.09017   -0.124509  -0.173097   0.458091 
C -3.53991    0.433229   3.38747    0.380157   0.237153  -0.523291 
C -4.64831    0.810522   4.10915    0.187113   0.168201  -0.460058 
C -5.6117     1.61634    3.52069    0.13522   -0.585893   0.127268 
N -6.76629    2.01912    4.26623    0.252723   1.23153   -1.07445  
O -6.95237    1.61251    5.38778   -0.0704584 -0.195158  -0.0298266
O -7.43636    2.86787    3.6824    -0.368724  -0.451485   0.736047 
C -5.43749    2.01495    2.20045   -0.672856   0.26967    0.77165  
C -4.28758    1.72691    1.5403    -0.203463   0.521344  -1.03462  
C -0.970788  -1.11817   -1.58919    1.24783   -0.526025  -0.117428 
C  0.135955  -1.66572   -2.23254   -0.849536   0.176919  -0.684437 
H  3.85472   -1.39918   -1.20979   -0.0615727 -0.986863   0.0902427
H  3.91542   -0.192065  -2.27879    0.732322   1.1239    -0.828108 
H  4.72193   -1.69553   -2.7541    -1.16516   -0.135686  -0.122924 
H  2.54429   -1.10642   -4.86608   -0.126762  -0.4308     0.412917 
H  3.07112   -2.75349   -4.41497   -0.0650099  0.214556   0.210274 
H  1.38743   -2.34318   -4.35039   -1.18487   -0.335981  -0.246955 
H  2.48048    0.646591  -1.30735   -0.349005  -0.163639   0.229389 
H  0.572158   1.39516    0.0546385  0.0315046  0.723245   0.527207 
H -2.82377    0.111699  -0.562563  -0.573513  -0.487389   0.652269 
H -1.17434    0.916687   1.87202   -0.211629  -0.110266  -0.0265764
H -2.84202   -0.249655   3.82316    0.384998  -0.10536    0.173549 
H -4.75514    0.567051   5.13375   -0.109605  -0.447408   0.675364 
H -6.18676    2.61535    1.75124   -0.533225   0.404558  -0.312171 
H -4.14719    2.17506    0.562655   0.0764929 -0.218996   0.0131567
H -1.93188   -1.60289   -1.70453    0.0860383  0.14283    0.0306641
H -0.0978478 -2.49108   -2.94169    0.611269   0.598809   0.683506 
36
Energy=-233.12568308 Properties=species:S:1:pos:R:3:forces:R:3
C -1.86153  -4.44966    3.2903    -0.528091  -1.50888    -0.0110505
N -1.32797  -4.45337    1.93955    0.0641037 -0.625736    1.14961  
C -0.509141 -5.57129    1.48737   -1.30909   -0.8944      1.09643  
C -1.20345  -3.24466    1.35086    0.43087    1.28046    -0.418957 
C -1.15453  -2.07431    2.16241    0.127886   0.0461081  -0.904002 
C -1.07223  -0.830425   1.56243   -0.248143  -1.02092    -0.759705 
C -0.997334 -0.711913   0.159366  -0.32358    0.458471   -0.0230061
C -1.02472   0.525653  -0.606557   1.73679   -0.876985   -0.0768858
C -1.24749   1.7626    -0.186896  -0.929804   0.75941     1.46688  
C -1.24775   3.01247   -0.904659   1.08994   -0.875766   -1.23006  
C -0.515739  3.13035   -2.10518   -0.21277    0.133194    0.258391 
C -0.603167  4.26054   -2.88413   -0.473899  -0.122473    0.272437 
C -1.33806   5.34906   -2.43827   -0.22041   -0.875107   -0.36975  
N -1.47348   6.50319   -3.27631    0.17809    1.0613      1.34022  
O -2.03046   6.4709    -4.34709    0.331367  -0.301108    0.101697 
O -1.03271   7.50556   -2.71845   -0.280806  -0.00925313 -0.751647 
C -1.9623    5.27442   -1.19851    0.091429   0.770043   -0.943021 
C -1.95846   4.11455   -0.49442   -0.611319  -0.120237    1.16768  
C -0.90174  -1.85986   -0.627139  -0.694843  -0.925101    0.73854  
C -1.09432  -3.11073   -0.0467662  0.88237   -0.0484023  -0.686313 
H -2.25783  -5.45394    3.4603     0.646955  -0.499986    0.281632 
H -2.80328  -3.94173    3.32158   -0.336911   1.19838    -0.193746 
H -1.25749  -4.1387     4.16333    0.18929   -0.175462   -0.688107 
H -0.24204  -6.23985    2.34589   -0.241944   0.632627   -0.607057 
H -1.03943  -6.1881     0.747321  -0.0893893  0.0868175   0.164784 
H  0.369439 -5.21885    1.03536    1.26292    0.504672   -0.531635 
H -1.09304  -2.1713     3.24216   -0.178313   0.138201   -0.375514 
H -1.06527   0.0389068  2.15991    0.0507481  0.735586    0.471076 
H -0.530407  0.325188  -1.55222   -0.540978   0.429711   -0.387391 
H -1.61715   1.87199    0.839897  -0.0301052 -0.0447714  -0.237651 
H  0.114861  2.32692   -2.42149    0.091389  -0.301537   -0.124729 
H -0.187257  4.30011   -3.85673    0.543562  -0.0164156  -0.61483  
H -2.50683   6.11689   -0.855848  -0.394372   0.579718    0.267251 
H -2.57173   4.07057    0.399064   0.17369   -0.0874727   0.0440465
H -0.817245 -1.79383   -1.70438    0.047132   0.0488843   0.147913 
H -0.998733 -3.96988   -0.747828  -0.293761   0.46643     0.966468 
36
Energy=-231.515230641 Properties=species:S:1:pos:R:3:forces:R:3
C  2.85095    4.0851    -1.01236    1.76138    -0.847915  -1.08636  
N  2.7604     2.89114   -0.179383   0.171656    1.42828    0.578611 
C  3.94385    2.23956    0.367788   0.00515806  1.93916    0.862189 
C  1.59024    2.22156   -0.253059  -1.15968    -0.891975  -0.225652 
C  0.809373   2.30873   -1.44191   -0.255069   -0.486289   0.987766 
C -0.411489   1.66111   -1.50585   -0.303461   -0.597909   1.2286   
C -0.871968   0.885196  -0.422266   1.29567    -2.7275     2.03988  
C -1.99393   -0.0585188 -0.0674663 -2.11791     2.82073   -2.62023  
C -2.28657   -1.20039    0.53774    2.44748    -0.397734   0.0730013
C -3.47578   -2.02186    0.582526  -1.5928      1.44586    0.794119 
C -4.564     -1.61967    1.38565    0.231145   -0.203481  -0.303125 
C -5.78382   -2.24911    1.29861    0.335111   -0.0413529 -0.284139 
C -5.9265    -3.36526    0.487696   0.036466    0.474102   0.502619 
N -7.20111   -4.00978    0.383052   0.885777   -0.824505  -1.21693  
O -8.21195   -3.46352    0.754046   0.114956   -0.0222189  0.229058 
O -7.13241   -5.09142   -0.196227  -0.800521    0.221971   0.464022 
C -4.81987   -3.83146   -0.212525  -1.06476    -0.200971   0.121222 
C -3.65537   -3.13513   -0.202564   1.19544    -0.260643  -0.68099  
C -0.0462505  0.683479   0.683637   1.91589     1.80733    0.255163 
C  1.1314     1.41595    0.80698    0.249895   -0.900873   0.425671 
H  2.94216    3.71375   -2.03623   -0.613468    0.25575   -0.646833 
H  3.86244    4.42193   -0.915908   0.684553    0.858707   0.718681 
H  2.17792    4.96289   -0.996834  -0.0874067  -1.12135    0.719213 
H  4.81964    2.93839    0.367153  -0.791612   -0.485557  -0.0464345
H  3.78719    1.91509    1.40678   -0.0693362   0.247977  -0.215233 
H  4.17858    1.38821   -0.198376   0.427577   -1.21838   -0.900594 
H  1.21624    2.80689   -2.31675   -0.427643   -0.0798311  0.315637 
H -1.00468    1.74798   -2.3738    -0.521158   -0.0175254 -0.813376 
H -2.7694     0.619778  -0.410063  -1.61616    -0.902336  -0.290845 
H -1.4461    -1.7501     0.978596   0.166201   -0.111448  -0.304808 
H -4.44415   -0.807996   2.07124    0.0563322   0.405539   0.0740984
H -6.64582   -1.86142    1.77522   -0.541674    0.218378   0.580489 
H -4.93154   -4.6959    -0.815814  -0.0607239  -0.586001  -0.422412 
H -2.86846   -3.46825   -0.870508   0.0951905   0.0748702  0.168223 
H -0.367215   0.070748   1.5164     0.20922     0.108414  -0.209979 
H  1.72798    1.1898     1.71896   -0.261705    0.618722  -0.870313 
36
Energy=-231.823884959 Properties=species:S:1:pos:R:3:forces:R:3
C -6.66712   1.37769  -1.34488   0.0860976 -0.916917   0.796991 
N -5.3848    1.39274  -2.02774  -0.97946    1.70114   -1.04296  
C -5.4059    1.66329  -3.4598    1.29631   -0.908132   0.224454 
C -4.30866   0.818915 -1.44833   0.641395  -0.902121   0.58312  
C -4.50128  -0.218769 -0.490824  0.885134   0.391496  -0.532827 
C -3.40413  -0.779007  0.138794  1.20073    0.598821  -0.427379 
C -2.09718  -0.360796 -0.185569  1.50571    2.76634   -0.570375 
C -0.681056 -0.507112  0.313738 -2.57068   -3.87918    2.0142   
C  0.290074  0.177408  0.900357 -0.473974   1.98356   -0.649563 
C  1.54598  -0.247154  1.46789  -0.695355  -1.78616    0.247817 
C  1.62841  -1.50152   2.10879   0.254318   0.304668  -0.134083 
C  2.83609  -2.00818   2.52896   0.0458249  0.248079  -0.263442 
C  3.9826   -1.23529   2.41986   0.423831   1.25499   -0.590628 
N  5.28553  -1.7214    2.77426  -1.48324   -1.24965    1.2286   
O  6.26998  -1.02479   2.83266  -0.262471   0.045926  -0.427681 
O  5.20177  -2.8904    3.14395   1.26223   -0.0373705 -0.116033 
C  3.87895   0.048153  1.89612   0.49611   -0.562646   0.164945 
C  2.70246   0.490169  1.38472  -0.14685    1.34671   -0.574008 
C -1.90065   0.551468 -1.22223  -2.00393    1.32041   -0.553792 
C -2.99583   1.20165  -1.78476   0.616179  -0.333784  -1.01881  
H -6.51017   1.43279  -0.264659  0.286887   0.986145   0.0736278
H -7.00097   0.360853 -1.36631  -1.09857   -0.960721  -0.716905 
H -7.50842   2.03715  -1.62959   1.12319   -0.0811212 -0.334623 
H -4.37908   1.87278  -3.85622  -0.922847  -0.175889   0.462402 
H -5.80105   0.802454 -4.0185    0.0448651 -0.0691835  0.0844418
H -6.02888   2.48351  -3.65869  -0.764068   1.20831   -0.232566 
H -5.49633  -0.621752 -0.327962  0.41265    0.128994   0.178436 
H -3.54575  -1.52689   0.869123 -0.100972  -0.645444   0.716796 
H -0.770266 -1.58292   0.429841  1.70167   -0.783843   0.285908 
H  0.218318  1.27063   0.849065 -0.0368971 -0.0856827 -0.0619406
H  0.739483 -2.07409   2.26749  -0.279838  -0.201565  -0.106538 
H  2.93414  -3.00685   2.86593  -0.0759363 -0.652165   0.45297  
H  4.75608   0.640037  1.83288   0.619481   0.41518   -0.0557777
H  2.7092    1.44386   0.868239 -0.191114   0.0200083  0.100282 
H -0.905322  0.86812  -1.50685  -0.188043  -0.0861742  0.0125773
H -2.74624   1.91071  -2.60556  -0.62837   -0.403046   0.782361 
36
Energy=-231.587086595 Properties=species:S:1:pos:R:3:forces:R:3
C -6.83609    0.0649098 -0.86214   -0.667913   -1.81056   -0.203883 
N -5.71177   -0.240142  -1.73904   -1.32789     1.05247   -0.232134 
C -5.92008   -0.779145  -3.07721   -1.27932     1.67       0.0954416
C -4.50155   -0.343747  -1.14941    1.275      -0.33468    0.828612 
C -4.42218   -0.738371   0.217581   0.968609    0.0718214 -0.823074 
C -3.18783   -0.802607   0.839071   0.964888    0.397549  -0.941587 
C -2.00636   -0.519381   0.123426   0.622513    2.21443   -1.77662  
C -0.551884  -0.258785   0.404459  -1.44044    -2.59475    3.53618  
C  0.289963   0.752865   0.558211  -0.940932    1.37986   -1.12631  
C  1.64642    0.77903    1.04452   -0.10798    -1.7111     0.746541 
C  2.11193   -0.259544   1.87857    0.0295386   0.382618  -0.344134 
C  3.43428   -0.336432   2.249      0.192992    0.344143  -0.254351 
C  4.31054    0.676331   1.88813   -0.737308    0.793516   0.190933 
N  5.69993    0.65342    2.24097    0.524224   -1.51151   -0.592922 
O  6.06836    0.954053   3.35079   -0.112503    0.231757  -0.278179 
O  6.39516    0.162199   1.35463   -0.0176262   0.670278   0.684356 
C  3.82295    1.75947    1.1661     0.978648   -0.559326   0.361537 
C  2.54362    1.76587    0.714101  -0.656004    0.923503  -0.848062 
C -2.07124   -0.272351  -1.24781   -1.9503      0.599791  -0.562967 
C -3.31014   -0.0965113 -1.85838    0.452251   -0.828791  -0.818005 
H -6.80415   -0.673835  -0.0572941  0.0103472   0.454611   0.604562 
H -7.69065   -0.340259  -1.36359   -1.01669     0.415079  -0.727424 
H -7.10139    1.05432   -0.444494   0.992615   -0.26074   -0.677318 
H -7.01286   -0.911414  -3.28627    0.88158     0.131169   0.273445 
H -5.51923   -0.109627  -3.85207   -0.138173    0.0319074  0.128367 
H -5.43367   -1.7035    -3.17415    0.64044    -1.3541    -0.0564985
H -5.31796   -1.0698     0.734096   0.577551    0.218111   0.0897906
H -3.12887   -1.06619    1.85879    0.0895769  -0.174951   0.940536 
H -0.394867  -1.21123    0.901458   1.68634    -0.318293   0.156656 
H -0.0222902  1.7174     0.139758  -0.00899481 -0.129137   0.070221 
H  1.42911   -1.00519    2.22638   -0.191365   -0.287435  -0.0342111
H  3.8265    -1.18832    2.73987    0.106993   -0.578201   0.592348 
H  4.49427    2.53876    0.909738   0.412066    0.588804  -0.200285 
H  2.25462    2.56824    0.0440025 -0.165801   -0.0148502  0.130262 
H -1.17539   -0.0778816 -1.82365   -0.120221   -0.071339   0.102829 
H -3.26721    0.0948702 -2.95396   -0.52671    -0.0316463  0.965351 
36
Energy=-232.718936299 Properties=species:S:1:pos:R:3:forces:R:3
C  1.46693    4.68492    -2.12758   -0.845683  -0.704948   -0.787497 
N  1.86504    3.6997     -1.13551    1.24731    1.727       0.263455 
C  3.29355    3.54168    -0.893225  -0.744201  -0.95779     1.24781  
C  0.98822    2.74666    -0.753456  -0.859677  -0.894607   -0.0358585
C -0.0528742  2.35754    -1.64532    0.231173  -0.225778    0.896882 
C -0.980556   1.41393    -1.24156    0.777745  -0.0410146   1.02907  
C -0.883266   0.806247    0.0270949  0.736837  -0.836856   -0.650571 
C -1.67883   -0.293381    0.57454   -0.364511   0.780724    0.868293 
C -2.01794   -1.48113     0.0949     0.283637  -0.224595   -1.93292  
C -2.9637    -2.46244     0.566035   0.431096   0.395901    2.03458  
C -3.17602   -2.61153     1.953     -0.0638967 -0.0660734  -0.411409 
C -4.17231   -3.42695     2.43698   -0.169764   0.194323   -0.480543 
C -4.91696   -4.20005     1.55861    0.0536666  0.994392    0.19997  
N -5.99137   -5.00495     2.05916    0.373759  -1.35695    -0.997472 
O -6.97983   -4.53324     2.56736    0.45303    0.114357    0.11642  
O -5.7972    -6.19435     1.81864   -0.617692   0.309876    0.433637 
C -4.62615   -4.14054     0.200611  -0.842913  -0.52557     0.799462 
C -3.71737   -3.24993    -0.270522   0.397667   0.194051   -1.29333  
C  0.214217   1.08117     0.842857   0.135998   1.53522    -0.272387 
C  1.09048    2.10629     0.496612   0.57971   -0.778334    0.330449 
H  0.376104   4.72643    -2.18159   -0.105215   0.583015    0.890851 
H  1.61649    4.21159    -3.07598    0.919449   0.0092964  -1.33557  
H  1.87778    5.71113    -2.17049    0.133871  -0.850935    0.786893 
H  3.5312     3.56292     0.201509  -0.189816   0.0739752  -0.773197 
H  3.66238    2.58375    -1.28776   -0.161586   0.024815    0.0656094
H  3.82062    4.30832    -1.37787    0.599553   1.07955    -0.516603 
H -0.0587213  2.73701    -2.66267   -0.212994  -0.0991246   0.353388 
H -1.76912    1.14556    -1.8888    -0.674438  -0.311934   -0.529636 
H -1.90177   -0.00739237  1.59792   -0.587463  -0.380297    0.154199 
H -1.62592   -1.73874    -0.896507  -0.222937   0.249093    0.0085342
H -2.55743   -2.07859     2.64331    0.138786   0.275774    0.172122 
H -4.44381   -3.42733     3.4601     0.0441882 -0.0747319   0.817029 
H -5.18686   -4.74802    -0.462915  -0.377052  -0.411724   -0.497156 
H -3.62661   -3.15088    -1.34676    0.192406  -0.00178427  0.0748881
H  0.324297   0.607405    1.81001   -0.0162596 -0.061096   -0.180305 
H  1.93731    2.25465     1.20346   -0.673785   0.262787   -0.849088 
36
Energy=-231.868688144 Properties=species:S:1:pos:R:3:forces:R:3
C -6.68486  -1.23086    1.55189   -0.507793   0.125725   1.07036   
N -5.8617   -0.0408812  1.44231   -1.52483   -0.268125   0.0504936 
C -6.52301   1.24389    1.25096   -0.810423  -0.543836   1.64592   
C -4.58249  -0.209278   1.04443    1.14834   -0.218078  -0.758894  
C -4.219    -1.39691    0.345778   0.685601   0.833385   0.286031  
C -2.90078  -1.59476   -0.024575   0.771806   0.992203   0.535002  
C -1.92232  -0.616693   0.24789    0.574239   3.54939   -0.629742  
C -0.471999 -0.313231  -0.0377699 -0.648235  -4.75223    0.303935  
C  0.385424  0.647833  -0.349165  -1.23628    1.13201   -0.496653  
C  1.77161   0.522315  -0.717634  -0.0272701 -1.54278    0.445961  
C  2.33436  -0.723421  -1.06755   -0.112253   0.392142   0.228208  
C  3.63159  -0.818055  -1.51474   -0.196905   0.538258  -0.137537  
C  4.44019   0.308788  -1.52562   -0.866956  -0.171682  -0.596498  
N  5.77085   0.224187  -2.05052    0.797659   0.752406   1.32548   
O  6.00895   0.135892  -3.23092   -0.321979  -0.25015    0.280617  
O  6.59949   0.343078  -1.15082    0.155728  -0.183816  -0.793327  
C  3.91845   1.51316   -1.06786    1.04175   -0.423911  -0.59335   
C  2.6067    1.61332   -0.735699  -0.512064   1.14291    0.228557  
C -2.30222   0.605161   0.803111  -2.35076   -0.0277098  1.25523   
C -3.59993   0.771851   1.27931    0.153901   0.951047  -0.284307  
H -7.2127   -1.17412    2.50725   -0.783073   0.562708  -0.0923495 
H -6.08109  -2.07979    1.79817    0.760117  -0.541312  -0.4521    
H -7.39587  -1.51618    0.753905   0.431917   0.569146   0.0805891 
H -7.62761   1.15033    1.41369    0.959155  -0.0921118 -0.108124  
H -6.15303   2.00123    1.95727   -0.0517073 -0.273843   0.00626793
H -6.34397   1.60062    0.280849   0.149443   0.530201  -1.45899   
H -4.99071  -2.09358    0.0324763  0.418501   0.115395   0.126557  
H -2.62382  -2.48615   -0.515994   0.260992  -0.756939  -0.536453  
H -0.136474 -1.30531    0.24859    1.66691   -0.318892  -0.560984  
H -0.033092  1.65279   -0.482683   0.238007  -0.129758  -0.108393  
H  1.74358  -1.61127   -0.990588  -0.267432  -0.223431  -0.110911  
H  4.01461  -1.71473   -1.92676    0.210507  -0.781198  -0.0825468 
H  4.54776   2.36616   -1.0616     0.416293   0.628808   0.0254138 
H  2.22148   2.60288   -0.514982  -0.0626323 -0.126402   0.15578   
H -1.57317   1.38145    0.997594  -0.306358  -0.12028   -0.0900135 
H -3.81523   1.77778    1.70418   -0.253904  -1.06925   -0.159228  
36
Energy=-232.90778526 Properties=species:S:1:pos:R:3:forces:R:3
C -6.68798   0.904315  -1.28892     0.925978   0.924828  -0.273876  
N -6.09378   0.128773  -0.212766   -1.96533   -0.672722  -0.225676  
C -6.94394  -0.171566   0.932371    1.38838   -1.08811    0.238418  
C -4.75011   0.0321537 -0.121834    1.0977     0.294607   0.00196504
C -3.93659   1.05973   -0.68127     0.298149  -0.739329   0.411133  
C -2.55894   0.943502  -0.630438   -0.605543  -0.967419   0.526892  
C -1.95296  -0.161068   0.00276476  0.299927   0.522966   0.516936  
C -0.524496 -0.388303   0.151379   -0.692624  -0.744299   0.620871  
C  0.476671  0.479607   0.138027   -0.0991983  1.59179   -1.58313   
C  1.89136   0.19821    0.0152955   0.226798   0.203016   0.00886748
C  2.77602   0.757178  -0.931227   -0.545219  -0.0862517  0.462976  
C  4.13485   0.567659  -0.834244   -0.104199  -0.110393   0.454186  
C  4.64497  -0.271253   0.145416   -0.486466  -1.00924    0.776177  
N  6.05027  -0.483218   0.344011   -0.0546951  1.28659   -1.81236   
O  6.51587  -1.54118    0.692955   -0.341437   0.168345   0.391425  
O  6.68474   0.49615   -0.0413818   0.686805  -0.468303   0.552093  
C  3.76128  -0.915261   1.00367     0.859363   0.0455021 -0.147956  
C  2.43497  -0.631487   0.966127   -0.425322  -0.765692   0.914504  
C -2.74459  -1.09315    0.67362    -1.21099   -0.0549051 -0.930664  
C -4.12933  -1.0474     0.535734    0.246598  -0.197637   1.07741   
H -5.98317   0.973893  -2.12136    -0.157313  -0.981739  -0.357794  
H -6.61322   1.92712   -0.982072   -0.867097   1.26974    0.506414  
H -7.70587   0.721489  -1.68162     0.667928  -0.58685    0.763647  
H -6.97164  -1.27067    1.1482     -0.0320972  0.734849  -0.215029  
H -6.58243   0.329679   1.84198     0.105965  -0.0697522 -0.158989  
H -7.91819   0.170637   0.747563   -1.24605    0.327458  -0.347598  
H -4.40033   1.96448   -1.06261     0.273001  -0.308786  -0.0436859 
H -1.95476   1.68844   -1.06954     0.537045   0.619746  -0.339202  
H -0.383896 -1.41536    0.47417     0.616311  -0.0630967 -0.38824   
H  0.214783  1.52591   -0.0609388   0.0813226 -0.2071    -0.141639  
H  2.38782   1.34384   -1.73643    -0.164884   0.331508  -0.175796  
H  4.81675   1.10536   -1.43954     0.400732   0.24794   -0.658051  
H  4.15695  -1.56937    1.73802     0.295502  -0.469938   0.526068  
H  1.81063  -1.05832    1.74354    -0.102199   0.0350382 -0.188164  
H -2.30084  -1.93542    1.18902    -0.0145658  0.171     -0.00387103
H -4.68091  -1.82761    1.10651     0.107711   0.816628  -0.758273  
36
Energy=-232.747226555 Properties=species:S:1:pos:R:3:forces:R:3
C -1.44094    2.99555   -4.9098   -0.0419714 -0.587465   0.100229  
N -0.837402   1.68748   -4.60799   0.182356   2.34922    0.208061  
C -0.340677   0.875156  -5.65639  -0.780229  -0.248855  -0.389     
C -1.01305    1.1411    -3.36836  -0.524426  -0.669861   1.58093   
C  0.0239614  1.01252   -2.45442   0.238687  -1.54902    0.822152  
C -0.12849    0.473881  -1.15979  -0.359658   0.273694  -1.7863    
C -1.37782    0.0282777 -0.724448 -0.354874   0.909498  -1.28535   
C -1.59424   -0.51988    0.556003  0.74885    0.0656996  1.37824   
C -0.638119  -0.605615   1.51316  -1.24072   -0.681446   0.722309  
C -0.908488  -1.09034    2.87138  -0.423289   0.609532  -0.00176248
C -1.88029   -2.0758     3.14961   0.528042   0.148337  -0.360523  
C -2.09477   -2.46967    4.43348   0.612758   1.04935    0.915055  
C -1.49666   -1.74598    5.48758  -1.13584   -1.51176   -0.170122  
N -1.83526   -2.07794    6.82575   0.111311   0.190406   0.584008  
O -2.55711   -3.03129    7.05374   0.121784   0.133633  -0.170659  
O -1.37082   -1.34515    7.6877   -0.197455  -0.285761   0.12409   
C -0.597314  -0.744333   5.26219   0.6457     0.641374   0.407851  
C -0.286369  -0.440569   3.97005   0.329898  -0.292011  -1.28689   
C -2.47268    0.247096  -1.60327   0.263158  -0.229403   0.0970828 
C -2.25533    0.707509  -2.8888   -1.16906    1.23529    0.61653   
H -1.94194    3.41039   -4.03178  -0.19905   -0.447591  -0.101848  
H -2.10123    3.07791   -5.80064   0.190995  -0.601038   0.518055  
H -0.618887   3.65525   -5.0773    0.736037   0.72912   -0.408994  
H -1.26678    0.532097  -6.06007  -0.563775  -0.892031  -1.60928   
H  0.297092   1.2788    -6.42891   0.0677765  0.788909   0.0561602 
H  0.150365   0.0212533 -5.27067   0.655775  -0.814926   0.664641  
H  1.01378    1.0726    -2.82725   0.822254   0.727597  -0.102215  
H  0.749355   0.402462  -0.557827  0.21442   -0.0810419  0.247096  
H -2.61266   -0.724982   0.803727 -0.385554  -0.412818   0.152257  
H  0.35297   -0.267898   1.36162   0.643732   0.232922  -0.238634  
H -2.44425   -2.63491    2.42222   0.303659   0.261815  -0.554345  
H -2.72913   -3.28698    4.62556  -0.645319  -0.620066   0.456069  
H -0.140177  -0.236682   6.11749  -0.190933  -0.151675  -0.439194  
H  0.49634    0.275604   3.7731   -0.0839418  0.149286  -0.112558  
H -3.51164    0.0473191 -1.2761    0.862348  -0.0646772 -0.202091  
H -3.14938    1.002     -3.42338   0.016552  -0.354244  -0.431065  
36
Energy=-231.531303982 Properties=species:S:1:pos:R:3:forces:R:3
C -2.49759   0.0449636  5.72097  -0.017898  -0.303692  -0.625548  
N -2.69386   0.943773   4.57165   0.597371  -0.627774   3.27311   
C -3.6153    2.01048    4.71427  -0.619418   0.0372972 -0.977612  
C -2.24018   0.589885   3.33269   0.488956  -0.759831  -1.62461   
C -1.17171   1.22799    2.71755  -0.283741   0.281543  -1.31379   
C -0.665074  0.872791   1.45004  -1.20298   -0.203411   0.538342  
C -1.23926  -0.176602   0.730319 -1.9644    -0.123176   2.04753   
C -0.967648 -0.590964  -0.604257  1.27049    1.46733   -1.61321   
C -1.10671   0.153123  -1.72883   2.96      -1.66971    1.68071   
C -0.22692  -0.29659   -2.86848  -2.04816    0.858209  -1.55699   
C  1.11637  -0.0392451 -3.21818  -0.949618  -0.277478   1.28303   
C  1.57986  -0.413561  -4.44068  -1.27367   -0.583131  -1.19649   
C  0.666291 -0.863452  -5.41822   0.960151   0.529103   0.0476617 
N  1.11099  -1.10916   -6.7443    1.01251   -0.42338   -0.511691  
O  0.386653 -0.912315  -7.7027    0.0150588 -0.0276313  0.647724  
O  2.25273  -1.54045   -6.82208  -0.113454   0.138011  -0.301476  
C -0.65401  -1.06783   -5.13901  -0.785516  -0.444141  -0.582949  
C -1.08808  -0.81444   -3.87175   0.379922  -0.166893   0.815788  
C -2.26431  -0.910899   1.38529   0.175218   0.329848   0.0897168 
C -2.77449  -0.472779   2.59343   0.462875  -1.58727    0.58726   
H -2.57035  -0.996231   5.3975   -0.396411  -0.10546    0.0877333 
H -3.10093   0.201787   6.6417   -0.0134093  0.223596  -1.13781   
H -1.47475   0.159752   6.00323   1.02517    0.107308   0.591986  
H -4.37113   1.68563    4.03492  -1.801      0.497287  -0.40081   
H -4.03964   2.28796    5.6679    0.328334  -0.665668   0.382393  
H -3.19906   2.88951    4.29822   0.592486   1.32052   -0.427583  
H -0.893911  2.1813     3.08683   0.756731   0.4435     0.643787  
H  0.143681  1.45573    1.07034   0.279337   0.128025  -0.378216  
H -0.345683 -1.45908   -0.616182  0.147363  -0.696333  -0.4495    
H -1.5823    1.09815   -1.73264  -0.352727   0.456421  -0.223521  
H  1.87433   0.368327  -2.57078  -0.382117   0.122959   0.552556  
H  2.60737  -0.331796  -4.6525    0.857373   0.140081  -0.475769  
H -1.31234  -1.44751   -5.92683   0.205849   0.222177   0.339174  
H -2.10261  -1.0665    -3.60432  -0.0596636  0.199257   0.0407821 
H -2.6731   -1.83764    0.937572  0.258772   0.863256   0.140792  
H -3.42537  -1.17785    3.09448  -0.509778   0.299256   0.00750455
36
Energy=-231.977512501 Properties=species:S:1:pos:R:3:forces:R:3
C -4.48355    4.40811   1.94497   0.291518   -0.271677   -0.310244 
N -3.16753    4.31392   1.29257  -2.78513     0.564778    1.73673  
C -2.57478    5.49656   0.783382  0.677226   -0.400429   -0.748935 
C -2.70601    3.08877   0.902618  0.448228   -1.75446    -0.803592 
C -1.63266    2.46268   1.5216    0.96306    -0.520265   -0.930307 
C -1.14602    1.18968   1.15816  -0.669299    1.17555    -0.553702 
C -1.74563    0.476332  0.118681 -1.15909     1.89628    -0.298082 
C -1.28875   -0.750882 -0.421063  1.94575    -1.6914      0.698958 
C  0.0135457 -1.07654  -0.609869  0.187873   -1.54396     1.44605  
C  0.628031  -2.45111  -0.649166 -2.01674     0.342945   -1.85619  
C  1.69636   -2.70805  -1.53551  -0.161735    0.406686    0.93803  
C  2.04754   -3.99153  -1.81625  -1.10589    -1.26378     0.435348 
C  1.21374   -5.04618  -1.38601   1.2115      0.231617   -0.294279 
N  1.49283   -6.38072  -1.78287   0.680751   -0.727842   -0.89714  
O  1.60333   -7.26825  -0.957027 -0.327375    0.528404   -0.104782 
O  1.63884   -6.53924  -2.9867    0.0261082  -0.110703    0.308678 
C  0.134456  -4.83518  -0.577588 -0.385891   -0.566987    0.726594 
C -0.137081  -3.55625  -0.191353  0.157191    1.33685     0.365089 
C -2.91009    1.05107  -0.458058  0.211102   -0.00500047  0.188636 
C -3.29783    2.33391  -0.117765 -1.50892    -0.875577    0.40145  
H -4.88267    3.41823   2.17918   0.044053    0.0161511  -0.462229 
H -5.26675    5.03054   1.45967   0.601414   -0.437088   -0.255631 
H -4.29416    4.84581   2.89974   0.00946506  0.632755    0.930542 
H -2.30403    5.15164  -0.189262  0.51091     0.72284    -1.45173  
H -3.08939    6.44477   0.732878 -0.805795   -0.334806    0.179002 
H -1.66847    5.66853   1.30114   1.28811     0.517901    0.807831 
H -0.987705   3.065     2.10776   0.167743    0.24107     1.05158  
H -0.297089   0.824723  1.69126   0.335181   -0.328157    0.0509765
H -2.03275   -1.51708  -0.422984 -0.337736   -0.489474   -0.534658 
H  0.801304  -0.385101 -0.466236  0.29266     1.13223    -0.203873 
H  2.3471    -1.97181  -1.97622  -0.30377     0.540724    0.238228 
H  2.91724   -4.17966  -2.37798   0.659256   -0.413356   -0.648483 
H -0.460087  -5.69327  -0.248306  0.181855    0.434628   -0.0911887
H -0.921854  -3.38077   0.528136 -0.148733    0.138112   -0.140278 
H -3.51887    0.485722 -1.1903    0.683301    0.416954    0.420843 
H -4.27861    2.6219   -0.474058  0.141855    0.458477   -0.33925  
36
Energy=-231.61052637 Properties=species:S:1:pos:R:3:forces:R:3
C -6.55856   2.25517  -0.715048   0.183364  -0.615114  -0.486737 
N -5.30912   2.22053  -1.498     -2.79647    1.47917    1.32232  
C -5.33792   2.59078  -2.86624    1.04861   -0.272577  -0.163445 
C -4.20862   1.6032   -0.974674   1.55095   -1.15628    0.92513  
C -3.11345   2.30846  -0.494666   1.11784   -0.61211   -0.414072 
C -1.97233   1.70287   0.0714957 -0.80068   -0.57278   -0.684442 
C -1.89106   0.313207  0.177077  -2.37279   -0.36496   -1.51619  
C -0.803773 -0.524359  0.575062   2.6785     0.607058   0.366696 
C  0.309814 -0.849148 -0.126433   1.33815    1.319      1.27347  
C  1.67961  -1.13182   0.452564  -2.26597   -2.04275    0.525877 
C  2.65886  -1.82354  -0.292788  -0.42277    0.91557   -0.0062478
C  3.72664  -2.37587   0.343005  -0.0761355  0.161715   1.59231  
C  3.73799  -2.43228   1.75343    1.11312   -0.347253  -1.45514  
N  4.79015  -3.12667   2.40639    0.286216  -0.555622   0.553637 
O  5.87318  -3.24285   1.86281   -0.336349   0.103942  -0.0489573
O  4.51747  -3.59358   3.50334    0.244391   0.12337   -0.176071 
C  2.77725  -1.82878   2.51217   -0.129486   0.327533   0.958947 
C  1.77666  -1.16277   1.86888   -0.373901   0.744408  -0.795744 
C -3.04325  -0.422441 -0.210469   0.0515247  0.369849  -0.156735 
C -4.10295   0.214293 -0.829686  -0.970978  -0.601846   1.28083  
H -7.38659   2.61458  -1.33085    0.371375   0.381815   0.0768035
H -6.59931   2.72543   0.291705   0.642608   0.156204  -0.809529 
H -6.76775   1.2179   -0.575961  -0.676768  -1.05324    0.679625 
H -4.64602   1.87652  -3.2528     0.416796  -0.548315  -1.38695  
H -6.24022   2.62172  -3.459     -0.542398  -0.455215   0.545417 
H -4.87534   3.53697  -2.96515    0.50597    1.57351   -0.437835 
H -3.00953   3.31716  -0.801381  -0.175941   0.988205   0.396969 
H -1.18285   2.35026   0.380828   0.475027   0.0600305  0.126493 
H -0.807938 -0.621839  1.63859    0.213152  -0.567982   0.675843 
H  0.42056  -0.629088 -1.15531   -0.496219   0.0583539 -0.969841 
H  2.70203  -1.90233  -1.36595   -0.599807   0.290315  -0.148587 
H  4.51379  -2.78297  -0.224429   0.771621  -0.597855  -0.283205 
H  2.85173  -1.8775    3.60318   -0.121122   0.0242123 -0.464645 
H  1.06687  -0.594111  2.44953   -0.0791522 -0.123257  -0.0297133
H -3.10767  -1.51304  -0.0292441  0.263548   0.83077   -0.274749 
H -4.9964   -0.387804 -0.934799  -0.0358206 -0.0278809 -0.591539 
36
Energy=-231.54991537 Properties=species:S:1:pos:R:3:forces:R:3
C  3.95878    2.29849    0.21389  -0.373879   0.702949  -0.0299886 
N  2.76597    2.92761   -0.378438  2.83921   -1.96304   -0.0780831 
C  2.69805    4.32801   -0.580204 -0.663811   0.231238   0.708031  
C  1.63228    2.17056   -0.46617  -1.75092   -1.04095   -0.0276435 
C  1.13619    1.70495   -1.67626  -1.68594    0.348434  -0.122066  
C -0.0179468  0.903521  -1.79912   0.254327   0.709703   0.865453  
C -0.740496   0.529747  -0.664605  2.1577    -0.815817   2.24275   
C -1.83499   -0.384592  -0.437877 -0.867555  -0.432095  -0.649412  
C -2.14316   -1.33731    0.475917 -1.55564    3.01238   -0.943954  
C -3.59873   -1.76232    0.485404  1.25284   -2.09178    0.325845  
C -4.66854   -1.48544    1.36392   1.22622    0.603992  -0.679583  
C -5.80386   -2.23155    1.30221   0.119367  -1.5644    -0.946816  
C -5.82118   -3.39954    0.509673 -0.758558   0.652119   0.458752  
N -6.94592   -4.26592    0.539846 -1.02096    0.0122895  0.642207  
O -7.26083   -4.92287   -0.435437  0.468974   0.248983   0.262631  
O -7.56287   -4.26318    1.59578  -0.106297  -0.207383  -0.250178  
C -4.78238   -3.73741   -0.308656  0.0703759 -0.569776  -0.91741   
C -3.69717   -2.91288   -0.34094   0.166663   0.964977  -0.0646284 
C -0.19233    0.906276   0.591046  0.466581   0.515376  -0.23701   
C  0.897088   1.75561    0.65122   0.635458  -1.11187    0.965     
H  4.43664    1.58175   -0.458392 -0.42974   -0.340294  -0.00779217
H  3.87548    1.867      1.23528  -0.432193   0.123882  -0.62481   
H  4.65801    3.10221    0.27832   0.691158   0.592737   0.29129   
H  2.10942    4.60161    0.266534 -0.482501   1.64301    0.899694  
H  3.58411    4.941     -0.655091  0.531174  -0.555739   0.176829  
H  2.10856    4.53844   -1.433    -0.634649   0.173617  -1.21718   
H  1.47648    2.18122   -2.55928   0.714279  -0.165761  -0.802751  
H -0.315376   0.629772  -2.78638  -0.266251  -0.261713  -0.324943  
H -2.5618    -0.0902056 -1.16293  -1.1169    -0.538378  -0.457642  
H -1.52216   -1.55583    1.3041    0.363289  -0.449357   0.415679  
H -4.72417   -0.663808   2.05787   0.605178   0.274703  -0.107519  
H -6.64229   -1.94712    1.87093  -0.827385  -0.0186606  0.535117  
H -4.86153   -4.63833   -0.925343  0.102584   0.356681   0.267141  
H -2.91198   -3.10662   -1.05527   0.173611  -0.0526819  0.176004  
H -0.630755   0.532275   1.53672   0.203925   0.437434  -0.84387   
H  1.34537    1.85112    1.63191  -0.0697362  0.575207   0.100856  
36
Energy=-231.250810469 Properties=species:S:1:pos:R:3:forces:R:3
C -6.3823   -2.11048   -1.3659    -0.486953   1.05349    0.342585 
N -5.88329  -1.41274   -0.166345   1.42719   -1.52407    0.0511084
C -6.69193  -0.734233   0.783126  -1.51868   -1.24725   -0.787315 
C -4.54125  -1.1775    -0.0680569  2.44332    0.390276  -0.343309 
C -3.7207   -1.88196    0.802371   1.07946    1.01849    0.792034 
C -2.32921  -1.67908    0.912095  -0.540853   0.572505  -0.483463 
C -1.69174  -0.722784   0.119611  -1.18518    1.64485   -2.68949  
C -0.339078 -0.232935  -0.0385967  0.774275  -0.710573   1.83733  
C  0.228993  0.958913  -0.345929   0.739936   0.24551    2.28106  
C  1.58995   1.38782    0.182298  -0.435214  -1.79996   -2.53163  
C  2.15407   2.66626   -0.0184713 -0.922468  -0.532464   0.443939 
C  3.49347   2.84531    0.134487   0.949386  -1.45385    0.0853154
C  4.32871   1.71752    0.286351   0.106746   1.24488    0.275599 
N  5.73979   1.87453    0.312156   0.799218   0.881606  -0.283252 
O  6.41699   1.31601    1.15558   -0.494133  -0.11567   -0.307004 
O  6.18784   2.62408   -0.544034   0.113925  -0.11813    0.230547 
C  3.82721   0.455477   0.422988   0.215371  -0.892267   0.575972 
C  2.47329   0.297533   0.399786  -0.77406    0.332761   0.425569 
C -2.49344  -0.0650219 -0.85175   -1.01742   -0.0191688  0.279982 
C -3.86428  -0.245199  -0.864154   0.323897  -0.400732  -1.73664  
H -7.31278  -2.64641   -1.16339    0.271996  -0.302322   0.367039 
H -5.70218  -2.74358   -1.97661   -0.0231467  0.463157   1.23889  
H -6.68037  -1.29551   -1.98721   -0.436678   0.568264  -1.33718  
H -7.52918  -1.38755    0.680645  -1.62545   -0.157043   0.988284 
H -6.41691  -0.61069    1.82022    0.797005  -0.552511  -0.0157811
H -7.00979   0.213448   0.436835  -0.212605   1.55252   -0.507888 
H -4.1863   -2.402      1.59931   -0.287882  -1.00588    0.25145  
H -1.80958  -2.26404    1.63727    0.404211  -0.133801   0.294891 
H  0.246034 -0.994741   0.428212   1.13821   -0.203774   0.258271 
H -0.335534  1.79467   -0.66545   -0.632134   0.465953  -0.464202 
H  1.61197   3.57646   -0.211867  -0.614803  -0.243617  -0.0354032
H  3.89284   3.81841    0.10456    0.606575   0.777226  -0.156016 
H  4.51952  -0.379722   0.56915   -0.358392   0.293355  -0.0887943
H  2.05476  -0.674928   0.608301   0.111367   0.032658  -0.254478 
H -2.0359    0.603904  -1.60647   -0.351938  -0.494548   0.76358  
H -4.36776   0.15703   -1.73395   -0.384109   0.370122   0.238409 
36
Energy=-231.62160192 Properties=species:S:1:pos:R:3:forces:R:3
C -3.4548     4.98974  -1.67524    0.535915  -0.297431   0.32725   
N -3.03218    4.56396  -0.330854  -0.624093   0.182532  -0.258255  
C -2.69201    5.49196   0.687262  -0.709041   1.25931   -0.999395  
C -2.65777    3.2702   -0.102681   0.717964  -2.19169   -0.311339  
C -3.42124    2.39395   0.656607   0.948945  -0.790248   1.09269   
C -3.07446    1.04728   0.892502   0.752614   0.711003  -0.244145  
C -1.9018     0.516419  0.352172   1.1826     1.12843   -3.02176   
C -1.31054   -0.802872  0.284919  -0.0827194 -1.42001    1.15168   
C -0.428261  -1.45454  -0.51168   -0.486321   0.704682   0.895693  
C  0.152198  -2.78994  -0.293636  -0.498025  -0.561026   1.50136   
C -0.692029  -3.92041  -0.341277   0.426433   0.725936  -0.419297  
C -0.190219  -5.15102  -0.0527851  1.5593    -0.0713131  0.93345   
C  1.1083    -5.25805   0.490342  -1.64236   -0.605468  -0.217405  
N  1.56733   -6.52619   0.93422    0.721134  -1.20018   -0.0217612 
O  1.01378   -7.0998    1.85427   -0.0147753  0.454173  -0.471062  
O  2.53597   -6.96728   0.331886  -0.236735   0.0969025  0.334136  
C  1.93626   -4.17969   0.610946   0.898802  -0.155119   0.0881978 
C  1.47298   -2.96615   0.197087  -0.963687   1.22902   -1.01127   
C -1.16014    1.3641   -0.514032  -0.306689   0.941732   0.189597  
C -1.50271    2.69687  -0.648924   0.0509823 -0.431496  -1.63815   
H -2.89859    4.43562  -2.43523    0.338935   0.263022   0.00337767
H -3.46319    6.07372  -1.92276    0.472918  -0.715761   0.656054  
H -4.45888    4.64441  -1.78299   -1.1141    -0.144366  -0.171595  
H -3.15521    6.33353   0.223023  -0.358318   1.55793    0.655489  
H -3.01783    5.38157   1.71104   -0.564666  -0.66808    0.033042  
H -1.65567    5.70198   0.717905   1.61697    0.0640792  0.144623  
H -4.15034    2.81352   1.3006    -1.06982    0.162717   0.0205103 
H -3.72902    0.479906  1.51516   -0.167034  -0.417328   0.226948  
H -1.61654   -1.24296   1.20866   -0.0687793 -1.44207    0.43687   
H  0.0222866 -1.00113  -1.35471    0.0755752  0.63365   -0.843658  
H -1.71732   -3.93403  -0.67042   -0.0381616  0.679143  -0.137026  
H -0.78775   -6.00337  -0.206973  -0.430321  -0.907452   0.0906557 
H  2.94505   -4.32487   1.0103    -0.426976   0.202238  -0.156596  
H  2.14588   -2.12267   0.188483  -0.102125   0.164611   0.162319  
H -0.29648    0.974078 -1.08707   -0.681165   0.418889   0.689698  
H -0.993094   3.21846  -1.44896    0.286816   0.439044   0.289055  
36
Energy=-232.648409196 Properties=species:S:1:pos:R:3:forces:R:3
C -1.80179   -4.1638    3.72949   -0.0974491  -0.738655    -0.716506 
N -2.12281   -4.21732   2.29267   -0.233141    1.55156      1.44205  
C -2.49071   -5.40386   1.61165    0.701824   -0.660547     0.903577 
C -1.81441   -3.12047   1.53909    0.525223    1.89142     -0.981762 
C -2.78389   -2.27006   1.02516    0.14013     0.433885    -1.69532  
C -2.49825   -1.11818   0.262939   0.333783   -1.42601      0.714358 
C -1.1762    -0.770018 -0.0196819  0.0272712  -0.980727     1.55864  
C -0.814575   0.412804 -0.701456  -0.437728    1.18448     -0.0902528
C -1.50672    1.57817  -0.678802   1.73797    -0.071053    -1.38841  
C -0.99828    2.73927  -1.42293   -0.265325    0.262976     1.0234   
C  0.0843079  2.73484  -2.32898   -0.671492   -0.394836     0.133839 
C  0.449313   3.8877   -2.95118   -0.676208    1.12225      0.777517 
C -0.118729   5.10972  -2.53096    1.19987    -0.541223    -1.31861  
N  0.366246   6.32075  -3.09109    0.00272446  0.624297     0.0811629
O  1.08524    6.29326  -4.07304   -0.12312    -0.142169     0.168392 
O  0.0269438  7.34503  -2.51546    0.17066     0.00999224  -0.294678 
C -1.12631    5.16424  -1.61187   -0.656962    0.635419     0.490707 
C -1.57907    3.99057  -1.08641   -0.261469   -1.05173     -0.0852634
C -0.165979  -1.56602   0.584268  -0.206986   -0.0858219   -0.4802   
C -0.500351  -2.72666   1.25727    0.862131    0.827449     1.24367  
H -2.59486   -3.70355   4.32381    0.0378132   0.473302    -0.246974 
H -0.811614  -3.76351   4.0388    -0.614633    0.0805297   -0.712002 
H -1.82013   -5.19054   4.02018    0.19303    -0.927341     0.531735 
H -1.78487   -6.06242   2.06597    0.189141   -1.80617      0.0354093
H -3.49332   -5.80015   1.67646   -0.605561    0.244218     0.483466 
H -2.24354   -5.3659    0.58378    0.250136    0.40289     -1.12388  
H -3.7769    -2.6357    0.974166  -0.937499    0.0349567    0.556088 
H -3.33057   -0.558033 -0.0997878 -0.169206    0.312332    -0.271255 
H  0.136773   0.37023  -1.18492    0.357208    0.0883082   -0.333051 
H -2.37369    1.7156   -0.0882458 -0.608483    0.000406117  0.249062 
H  0.631935   1.86867  -2.66004   -0.333939   -0.402762     0.285099 
H  1.17358    3.85786  -3.71399    0.745673    0.263519    -0.612657 
H -1.55169    6.13691  -1.34508    0.16285    -0.458671    -0.0485147
H -2.44117    4.00406  -0.43761    0.0652774  -0.0653281    0.151815 
H  0.900369  -1.2741    0.520368  -0.845283   -0.204639    -0.164006 
H  0.307651  -3.17313   1.82261    0.0417681  -0.486508    -0.266639 
36
Energy=-232.040805007 Properties=species:S:1:pos:R:3:forces:R:3
C -5.54158   -3.55181  -0.0854035   0.526469   0.106611    -0.187653  
N -4.97242   -2.85442  -1.25006    -1.96709   -0.298268     1.69903   
C -5.30698   -3.30043  -2.55197     0.67881   -0.623419    -0.227108  
C -3.92936   -1.98827  -1.0831      1.51923    0.969605     0.401689  
C -4.06312   -0.616438 -1.24865     1.13966    0.551789    -1.03404   
C -3.01269    0.30622  -1.06232    -0.0383029 -1.34379     -0.180653  
C -1.74265   -0.137566 -0.689544   -1.60827   -1.8234       1.43753   
C -0.618359   0.640128 -0.270165    0.662556   1.17399      0.704317  
C -0.255457   1.13071   0.940325    0.8949    -0.131819    -2.64207   
C  0.983144   1.92629   1.01277     0.0586367 -0.542608     1.30618   
C  1.93011    2.15859  -0.00812392 -1.13065    0.0024363    0.20953   
C  3.02628    2.92164   0.248032    0.340383   0.0785317    1.74706   
C  3.3111     3.29777   1.57845     0.532124  -0.346016    -1.59093   
N  4.53537    3.95904   1.86093     0.843357   1.08255      0.290668  
O  5.60006    3.3922    1.69642    -0.636245   0.0360427   -0.126989  
O  4.42263    5.10474   2.27362     0.153258  -0.390233    -0.00932891
C  2.4511     3.03914   2.60627     0.109471   0.447283     0.900698  
C  1.28858    2.38669   2.32085    -0.870264  -0.281704    -0.781209  
C -1.60978   -1.52478  -0.412256   -0.146331   0.209358    -0.35931   
C -2.64956   -2.3944   -0.685107    0.172479  -0.418478     1.49283   
H -4.84053   -3.53076   0.752507    0.207577  -0.2835      -0.223086  
H -5.94337   -4.57964  -0.221342    0.693568   0.604725    -0.427378  
H -6.35728   -2.94612   0.241428   -1.03765    0.403885     0.374304  
H -4.58744   -4.08085  -2.65934     0.290787  -1.50108     -1.2584    
H -6.30028   -3.64822  -2.79456    -0.395231  -0.000194988  0.686228  
H -5.05749   -2.56476  -3.27002     0.206744   1.04934     -0.726119  
H -4.90596   -0.269578 -1.7887     -0.988692   0.421257     0.17421   
H -3.23192    1.33408  -1.24543     0.132557   0.452993     0.0107893 
H  0.0251355  0.775079 -1.11178     0.611053   0.543438    -0.322604  
H -0.775963   0.895407  1.83082    -0.453356   0.14373      0.478247  
H  1.84309    1.8522   -1.03686    -0.513766  -0.2319       0.0420192 
H  3.66471    3.19344  -0.54307     0.795367   0.206654    -0.550366  
H  2.70763    3.38085   3.61406    -0.187646  -0.211348    -0.380187  
H  0.550988   2.26408   3.09882     0.0189523 -0.186782     0.014978  
H -0.67369   -1.9302    0.0187576  -0.626851   0.433292    -0.47354   
H -2.52211   -3.39377  -0.289085    0.0124249 -0.302954    -0.469334  
36
Energy=-231.822666335 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0529097 -0.533806   5.4888    0.401955  -0.696244   -0.332889 
N -0.521654  -1.60297    4.59082   1.02719    1.94243     1.47075  
C -0.254774  -2.97551    4.84469  -1.22097    0.0475973   0.226923 
C -0.881718  -1.24841    3.32168  -0.284783   0.736669   -2.30884  
C -2.20051   -1.25943    2.88822  -0.0796063 -0.79964    -1.44017  
C -2.60772   -0.878352   1.5927    0.985949  -0.352961    0.28551  
C -1.66505   -0.457856   0.652765  2.2511     2.00662     1.28262  
C -1.754      0.125074  -0.666474 -0.979886  -0.342926   -1.3438   
C -1.10102    1.0872    -1.3633    0.718477  -1.34241    -1.10397  
C -1.09623    1.29103   -2.85858  -2.42083   -0.0685213   1.32702  
C -0.932319   2.58708   -3.3937    0.620314  -0.703071    0.420204 
C -1.25576    2.82763   -4.69253  -0.817367  -1.20031    -0.611101 
C -1.94309    1.8383    -5.42834   0.58848    1.84357    -0.178432 
N -2.40361    2.15257   -6.734    -0.227623  -0.281086   -0.693224 
O -2.55378    3.31356   -7.06791   0.170149  -0.222389    0.238013 
O -2.63459    1.19354   -7.45688  -0.0617218  0.326933   -0.0716371
C -2.1767     0.590846  -4.92615  -0.11056   -0.976209   -0.337785 
C -1.7329     0.312909  -3.66743   0.790275  -0.00927942  0.909019 
C -0.323985  -0.338188   1.10679   0.0432578 -0.416143    0.656357 
C  0.0324227 -0.797664   2.36125   0.623162   1.46369     0.100831 
H -0.855743   0.1396     5.79863  -0.102287   0.0589214  -0.600538 
H  0.842128   0.0527041  5.18669  -0.521636  -0.274607   -0.243583 
H  0.210753  -1.05423    6.38248   0.419757  -0.29013     0.803037 
H -1.20745   -3.33855    4.53019  -0.57097   -1.63074    -0.365197 
H  0.546903  -3.5591     4.41667   0.625118   0.464711   -0.696129 
H -0.212017  -3.12014    5.89174   0.151124  -0.177445    1.2574   
H -2.89636   -1.82181    3.45555  -0.785998   0.176238    0.74318  
H -3.64805   -0.95486    1.36925  -0.402048   0.0815218  -0.276389 
H -2.4691    -0.495135  -1.16104  -0.778812   0.132966   -1.09802  
H -0.280212   1.62275   -0.964874  0.288497   0.713816    0.931109 
H -0.486962   3.42964   -2.89222   0.102409  -0.283009    0.608237 
H -1.01921    3.75898   -5.12142  -0.0519228  0.832599   -0.571727 
H -2.68718   -0.148113  -5.55191   0.187788   0.287917    0.343177 
H -1.81631   -0.695379  -3.2923   -0.140426   0.0564516   0.154096 
H  0.454318   0.116993   0.463787 -0.683313  -0.564493    0.44409  
H  1.02633   -0.514655   2.68354   0.245763  -0.54103     0.0718629
36
Energy=-234.01834771 Properties=species:S:1:pos:R:3:forces:R:3
C  5.82928  -3.17035    0.860794  -0.0744569  -0.137735   -0.464409  
N  5.54344  -1.83563    1.30055   -0.00964335  0.121199    0.227602  
C  6.37822  -1.32615    2.35746   -0.292004   -0.0661407   0.15925   
C  4.33948  -1.23893    1.02449   -0.288777   -0.0505558  -0.0200376 
C  3.76183  -1.36389   -0.254134   0.075945    0.150695    0.0609548 
C  2.54001  -0.795385  -0.539506   0.248889   -0.196856   -0.270692  
C  1.84882  -0.0524395  0.41751   -0.239042    0.104975    0.288837  
C  0.567776  0.562164   0.181927   0.0630667   0.268043    0.0361604 
C -0.147589  0.525655  -0.959845   0.316457   -0.259906    0.020283  
C -1.42779   1.12143   -1.18554   -0.540141    0.173476   -0.407559  
C -2.09485   1.92288   -0.238553   0.231275   -0.106562    0.088042  
C -3.34114   2.43603   -0.49903    0.0536105   0.00813864 -0.201989  
C -3.95013   2.19715   -1.73554   -0.111752    0.315643    0.33129   
N -5.21989   2.79623   -1.9967    -0.34261    -0.0803902  -0.252375  
O -5.7007    3.51416   -1.14066    0.0446152   0.0788555   0.170916  
O -5.77744   2.56423   -3.05888    0.349862   -0.0988276   0.121299  
C -3.31188   1.43318   -2.69931   -0.140079   -0.00994987 -0.393074  
C -2.07399   0.907021  -2.42715    0.0896167  -0.0570132   0.357545  
C  2.42675   0.0728762  1.69648   -0.269025    0.101502   -0.105026  
C  3.63137  -0.509241   2.00095   -0.120315   -0.158228   -0.232844  
H  6.11332  -3.75969    1.72758    0.251751   -0.209905    0.0739336 
H  6.62426  -3.20366    0.0994828 -0.0334215   0.0269163   0.249209  
H  4.93997  -3.63845    0.431841   0.0238231   0.134021   -0.0087183 
H  5.98564  -0.369798   2.64635   -0.0724868   0.463507    0.258744  
H  6.43782  -1.96369    3.2558    -0.0963074  -0.0375013  -0.317582  
H  7.37329  -1.13981    1.98746    0.544024   -0.208501   -0.20091   
H  4.306    -1.84896   -1.05652   -0.0533995  -0.114811    0.251113  
H  2.14006  -0.937458  -1.5411     0.0458907   0.13307     0.275865  
H  0.186865  1.14705    1.00981    0.0123154  -0.10591     0.0747388 
H  0.261794 -0.0393063 -1.78512   -0.115088   -0.00507163 -0.122207  
H -1.603     2.13908    0.706064  -0.232959   -0.0450973  -0.196188  
H -3.865     3.04835    0.214266  -0.0131268   0.0465377   0.1155    
H -3.80061   1.28949   -3.66166    0.142805   -0.0239139   0.262974  
H -1.61122   0.294103  -3.17959    0.23386    -0.0709044  -0.0421267 
H  1.87058   0.622531   2.45888    0.255785   -0.19294    -0.193499  
H  3.98672  -0.476435   3.01773    0.0610414   0.110139    0.00498216
36
Energy=-232.729488373 Properties=species:S:1:pos:R:3:forces:R:3
C  6.56329    0.835689  -1.72475    0.101638     0.312922   -0.363114  
N  5.99276    1.03683   -0.424247   0.949301     0.14715    -0.183918  
C  6.89408    0.91153    0.691968   0.0144017   -0.561152    0.169713  
C  4.63619    0.959442  -0.235802  -0.525765    -0.170373   -0.0113318 
C  3.75654    1.57591   -1.14704    0.29071      0.17405     0.496974  
C  2.39132    1.48357   -0.988612  -0.43381      0.0475363   0.0164211 
C  1.83512    0.8031     0.0945325  0.749765    -2.48073    -0.478957  
C  0.430719   0.33177    0.187621  -1.35321      1.33489    -0.107095  
C -0.348752  -0.70253   -0.185704   2.64341      0.908399   -0.55359   
C -1.76583   -0.870357  -0.0484764 -1.70128     -0.0993163   1.14405   
C -2.74626   -0.0809262 -0.680618   0.913595    -0.0174089   0.0411139 
C -4.07783   -0.236781  -0.385546  -0.346626    -0.386471    0.306433  
C -4.48066   -1.21777    0.52675    0.18064      0.283807   -0.474118  
N -5.8781    -1.39295    0.763122  -0.942547    -0.333918    0.339274  
O -6.54767   -0.405045   0.997886   0.286293     0.106363   -0.206892  
O -6.34734   -2.5206     0.729297   0.607771     0.307663    0.0215673 
C -3.54468   -2.02817    1.14888   -0.480915    -0.410801   -0.00490014
C -2.21324   -1.85607    0.864408   0.280714     0.442443   -0.368498  
C  2.715      0.186673   1.00629   -0.438018     0.104527   -0.135411  
C  4.07625    0.250258   0.846263   0.0962353    0.355638   -0.309245  
H  6.16581    1.6038    -2.38151   -0.000977412 -0.0826815  -0.453689  
H  6.36673   -0.163663  -2.1435    -0.116779     0.148721    0.0843128 
H  7.64677    0.972829  -1.68941   -0.164051    -0.00215624  0.0747647 
H  6.51575    0.116625   1.30612    0.326552    -0.629844    0.618565  
H  7.93954    0.679342   0.427154  -0.633907     0.181768   -0.172217  
H  6.87136    1.79775    1.30507    0.0933391    0.596423    0.142191  
H  4.14294    2.19562   -1.94823   -0.0057257   -0.266583    0.0628221 
H  1.76397    1.97012   -1.73228   -0.0526193   -0.206533    0.20867   
H -0.0382829  1.18572    0.660253  -1.03319     -0.00465389  0.274466  
H  0.131974  -1.53356   -0.681825   0.217666    -0.26778    -0.0288466 
H -2.4338     0.65395   -1.4177    -0.0478999   -0.0976199   0.210944  
H -4.83906    0.35942   -0.85801   -0.0176227    0.12903    -0.0829647 
H -3.89308   -2.80083    1.83244    0.164433     0.212928   -0.131355  
H -1.5039    -2.47744    1.38088    0.244974    -0.0195616  -0.0220306 
H  2.28207   -0.378179   1.83466    0.203968     0.122712   -0.283315  
H  4.70837   -0.320755   1.50625   -0.0704629    0.120611    0.159207  
36
Energy=-232.767331736 Properties=species:S:1:pos:R:3:forces:R:3
C -4.50119   0.895764  -0.763125  -0.168034    0.363874   0.326911  
N -3.32108   1.26204   -1.49137   -0.179474   -0.197492  -0.434662  
C -3.47587   1.3813    -2.91801    0.189041   -0.337382   0.020541  
C -2.07285   1.10188   -0.945411   0.286223   -0.277221   0.261136  
C -1.82832   1.47833    0.389752   0.182489    0.213576  -0.426486  
C -0.588565  1.29768    0.962316   0.713631    0.0153386  0.508172  
C  0.473013  0.76465    0.231199   1.26024    -3.15568   -2.03551   
C  1.79311   0.108733   0.589087  -0.831289    2.64814    2.19798   
C  2.71335  -0.771544   0.147496  -1.63057     0.491219  -0.6295    
C  4.02442  -0.978241   0.679684   0.859347   -0.359721   0.311067  
C  4.48626  -0.385656   1.87115   -0.421009    0.027644  -0.269898  
C  5.77204  -0.58598    2.30829    0.394674   -0.358609  -0.130968  
C  6.63265  -1.42037    1.58716   -0.595725    0.368141   0.136671  
N  7.94496  -1.65298    2.10013    1.41374    -0.0434313  0.328352  
O  8.10017  -2.58553    2.86542   -0.351037    0.112347  -0.191464  
O  8.85617  -0.912387   1.76229   -0.734884   -0.179973  -0.0528671 
C  6.20356  -2.03859    0.423737   0.503126   -0.219055   0.135708  
C  4.92307  -1.82047   -0.0190465 -0.507067    0.445461   0.149284  
C  0.228559  0.388352  -1.10451   -0.626137    0.226224  -0.368681  
C -1.00817   0.540157  -1.67907   -0.130887    0.144495   0.0778367 
H -4.21344   0.685183   0.262634  -0.133762   -0.247747   0.0421855 
H -5.03275   0.0334699 -1.19508    0.300838    0.0966153  0.0107372 
H -5.20001   1.7353    -0.734524  -0.150284    0.06727   -0.0829217 
H -2.51126   1.60897   -3.33018    0.429032    0.0869318 -0.342342  
H -3.86721   0.482463  -3.42395   -0.00128602  0.107748   0.293827  
H -4.10601   2.22371   -3.15266   -0.557079    0.263219   0.00780409
H -2.59455   1.98474    0.965668   0.0442675  -0.217586  -0.0944438 
H -0.465184  1.59639    2.00101    0.139266   -0.138535  -0.139587  
H  2.02152   0.693388   1.47146    0.951596   -0.262975   0.652362  
H  2.45697  -1.367     -0.717115   0.139483   -0.13366   -0.176353  
H  3.80372   0.230858   2.44995    0.246881   -0.115181  -0.124141  
H  6.141    -0.13912    3.21511   -0.0666177   0.117605   0.116161  
H  6.88884  -2.70417   -0.0987745 -0.249964    0.193637   0.0284161 
H  4.62228  -2.28823   -0.939223  -0.206402   -0.057082  -0.101667  
H  1.04764  -0.0635847 -1.66803   -0.490469    0.205225   0.11169   
H -1.17878   0.144805  -2.66689   -0.0218987   0.106615  -0.115344  
36
Energy=-233.31488145 Properties=species:S:1:pos:R:3:forces:R:3
C  6.70183   -0.52817  -1.57778      0.233639    0.251576  -0.285823   
N  6.05084   -0.612225 -0.302495     0.347946    0.255639   0.154701   
C  6.81789   -1.17119   0.780919    -0.0361132  -0.460171  -0.0765477  
C  4.68491   -0.52456  -0.211104    -0.34506    -0.0450253 -0.0497626  
C  3.98509    0.449897 -0.949238     0.137271   -0.129149   0.185968   
C  2.61133    0.533029 -0.89128     -0.21905     0.326657   0.0146296  
C  1.87039   -0.324049 -0.0776351    0.0837688  -0.529111   0.797065   
C  0.443416  -0.321862  0.167602    -0.908955    0.549545  -0.668396   
C -0.34327    0.771737  0.124122     0.633362    1.65805   -0.331649   
C -1.76781    0.98639   0.187142    -0.831766   -2.08273    0.239955   
C -2.51202    2.15473   0.442485     1.09393    -0.101165  -0.122449   
C -3.8801     2.11279   0.547517    -0.319506   -0.381938  -0.347882   
C -4.55788    0.903255  0.36168      0.307492    0.479021   0.0612568  
N -5.98479    0.90506   0.419515    -1.06994    -0.19694    0.294937   
O -6.58657    1.60957  -0.368472     0.348349    0.120667   0.0301206  
O -6.54687    0.21093   1.25328      0.581215    0.0440559 -0.30935    
C -3.85894   -0.260732  0.0851477   -0.479592   -0.309789  -0.00664959 
C -2.48999   -0.217102 -0.000580675 -0.380501    0.311465   0.24335    
C  2.57041   -1.29864   0.661018    -0.132132   -0.0679175 -0.237262   
C  3.93646   -1.40798   0.593087     0.0900064   0.127685  -0.238026   
H  6.90143    0.521108 -1.774        0.115933    0.271273  -0.501181   
H  6.1159    -0.965682 -2.40117      0.00102151  0.189998   0.32403    
H  7.66743   -1.03891  -1.55046     -0.162042   -0.0428694  0.0725979  
H  6.60464   -2.22318   0.787668     0.328653   -1.05957    0.262638   
H  7.91056   -1.03803   0.707802    -0.629657    0.251493  -0.265282   
H  6.47663   -0.792374  1.73056     -0.0843383   0.426522   0.301734   
H  4.52438    1.19814  -1.51892      0.00505042 -0.312528  -0.0590765  
H  2.12724    1.29838  -1.49397     -0.073174   -0.192978   0.210509   
H -0.0214073 -1.28395   0.343384     0.232579   -0.0529197  0.193303   
H  0.140652   1.72668  -0.0233996    0.564293    0.180455  -0.000574379
H -1.98608    3.09983   0.547941    -0.0939651  -0.166425   0.0909192  
H -4.46317    2.9957    0.744114     0.0498983   0.156192   0.0278567  
H -4.41814   -1.17996  -0.0820008    0.197634    0.180674   0.0832694  
H -1.9679    -1.13818  -0.187766     0.0571758   0.0297023 -0.122709   
H  1.99022   -1.99507   1.27016      0.283414    0.210841  -0.151401   
H  4.42138   -2.23103   1.09172      0.0731633   0.109713   0.185181   
36
Energy=-233.569698611 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68382    0.667672 -1.24164    0.217172   0.0711048  0.0803965
N  5.93615   -0.553831 -1.16552   -0.536809  -0.502548   0.76949  
C  6.48402   -1.73461  -1.78324    0.178271   0.293584  -0.251734 
C  4.59998   -0.534604 -0.855581  -0.436989   0.27415    0.0434134
C  4.12267    0.295678  0.177365  -0.0702349 -0.257338   0.0260294
C  2.78041    0.348629  0.482298   0.350508   0.242009   0.143521 
C  1.85387   -0.439534 -0.200291  -0.0430457  0.367507  -0.237049 
C  0.435011  -0.345931  0.0434998 -0.741035  -0.58911    0.534439 
C -0.257936   0.623567  0.673278   0.971633   1.60838   -0.158152 
C -1.66243    0.825039  0.927755  -0.90656   -1.97983   -0.0964293
C -2.44164    1.99842   0.919147   1.03085   -0.0518098 -0.0415459
C -3.78375    1.95804   1.20469   -0.169435  -0.380612  -0.0993006
C -4.40421    0.733069  1.47183   -0.0415702  0.457397  -0.0999027
N -5.81291    0.71886   1.70589   -0.519669  -0.202748   0.3374   
O -6.48925    1.57801   1.17313    0.173155   0.179131  -0.0750105
O -6.28543   -0.143817  2.43076    0.443576   0.0226309 -0.245185 
C -3.67257   -0.443582  1.46484   -0.343176  -0.38047    0.147364 
C -2.32749   -0.395776  1.19696   -0.375621   0.296484   0.0937403
C  2.33131   -1.27035  -1.23338   -0.493847   0.0146684  0.263589 
C  3.66241   -1.31386  -1.56344    0.0914452  0.241187   0.181722 
H  7.71748    0.433703 -1.00471    0.233375   0.205619   0.214168 
H  6.30456    1.44905  -0.564652   0.138492  -0.510074  -0.24293  
H  6.67101    1.07349  -2.2561    -0.0758896  0.106605  -0.213756 
H  7.54833   -1.5961   -1.79925    0.678322  -0.155418   0.0841817
H  6.2661    -2.70142  -1.29869   -0.24221    0.696849   0.105219 
H  6.17391   -1.77632  -2.81469   -0.187482  -0.330312  -0.680667 
H  4.81582    0.85206   0.798023  -0.0575534 -0.0126161 -0.227735 
H  2.47165    1.01849   1.28186   -0.0724392 -0.259396  -0.168933 
H -0.0925061 -1.24138  -0.260618  -0.248922   0.0704453 -0.334278 
H  0.290321   1.49742   0.99523    0.446474   0.259219  -0.135582 
H -1.965      2.94356   0.673231  -0.0764133 -0.1433     0.111718 
H -4.39268    2.84537   1.20425    0.0112637  0.134984  -0.0222018
H -4.1908    -1.38335   1.64892    0.164561   0.224487   0.0113722
H -1.77565   -1.31809   1.22532    0.155037  -0.016534  -0.0625961
H  1.60362   -1.8607   -1.79431    0.288571   0.163723   0.132124 
H  3.96986   -1.88252  -2.42559    0.0661985 -0.158045   0.113099 
36
Energy=-233.463758998 Properties=species:S:1:pos:R:3:forces:R:3
C  1.43977   4.1774    3.86131    0.059047     0.342757  -0.0466191  
N  0.496034  3.10443   3.73824    0.0817992   -0.385349   0.0217964  
C -0.316192  2.82062   4.8929     0.3147      -0.21662   -0.0133147  
C  0.640035  2.16224   2.75166    0.248982    -0.31368   -0.20057    
C  0.977649  2.5526    1.44101   -0.190793    -0.0829083  0.0849461  
C  1.15433   1.61732   0.445273  -0.0130347    0.358895  -0.0681158  
C  0.975547  0.25647   0.693739  -0.023701    -0.313417   0.149878   
C  1.13425  -0.774888 -0.299082  -0.00426937  -0.400532  -0.578499   
C  1.41013  -0.592524 -1.60574    0.376981     1.64976   -0.850287   
C  1.64364  -1.48207  -2.71666   -0.257557    -2.03556    0.998668   
C  1.7629   -1.22506  -4.09644   -0.131647     0.76313    0.904346   
C  1.90567  -2.25119  -4.99705    0.17005     -0.607919   0.130136   
C  1.97349  -3.57309  -4.54441    0.106762     0.8036    -0.0297367  
N  2.18312  -4.60876  -5.50507    0.333596    -1.11999   -0.810844   
O  1.20556  -5.138    -5.99872    0.00307035   0.299898   0.234119   
O  3.32709  -4.93101  -5.78864   -0.462832     0.477074   0.403129   
C  1.88383  -3.8601   -3.19184    0.187133    -0.563358  -0.152707   
C  1.72263  -2.83219  -2.29702   -0.105937    -0.0669389 -0.582522   
C  0.637506 -0.134065  2.00472    0.0850634   -0.177141  -0.318504   
C  0.482836  0.785559  3.01122    0.177007     0.190325  -0.172862   
H  0.880793  5.10785   3.82767    0.0988304    0.472389  -0.106657   
H  2.2144    4.16902   3.07864   -0.47821     -0.110068   0.23912    
H  1.94612   4.14199   4.82896    0.0656312   -0.130894   0.103513   
H -1.00253   2.04071   4.62296   -0.346454    -0.43156   -0.0425664  
H  0.23916   2.5002    5.79064    0.0738973    0.158627  -0.229047   
H -0.921596  3.67834   5.13704   -0.0408846    0.56066    0.191392   
H  1.03195   3.60306   1.17868    0.135683    -0.124587   0.195493   
H  1.42686   1.97977  -0.543513  -0.108168    -0.200924   0.208743   
H  0.973969 -1.78476   0.0573494 -0.021252     0.0498948  0.158855   
H  1.53859   0.423913 -1.94955   -0.102977     0.468191   0.180405   
H  1.74888  -0.194801 -4.44187   -0.0766224   -0.182272   0.0263832  
H  1.99611  -2.07205  -6.05435   -0.0165675    0.168186  -0.0834973  
H  1.96846  -4.89685  -2.86996   -0.0713447    0.27178    0.000346697
H  1.62692  -3.08192  -1.25564    0.0874282    0.0398738  0.0111167  
H  0.533312 -1.20143   2.21104   -0.000501135  0.367317   0.020097   
H  0.326859  0.437596  4.01909   -0.152906     0.0213645  0.0238664  
36
Energy=-232.178016954 Properties=species:S:1:pos:R:3:forces:R:3
C  1.88354  -4.61814   3.47335    0.21633   -0.313409    -0.0243443
N  2.35118  -3.26259   3.44351    0.104532   0.555184    -0.199314 
C  2.69898  -2.63736   4.69413   -0.323524  -0.322822     0.18918  
C  2.13289  -2.47654   2.34066   -0.166433   0.233391    -0.448295 
C  2.33109  -2.99753   1.04704    0.196388   0.35237      0.282732 
C  2.08886  -2.23097  -0.0715204 -0.228868   0.458408    -0.94578  
C  1.66881  -0.905498  0.0393541 -2.22352    2.85814      1.68552  
C  1.0383    0.161521 -0.840954   1.60012   -1.90656     -2.27559  
C  0.667659  1.45694  -0.80567    1.47895   -1.30663      1.97889  
C  0.501098  2.40892  -1.87001   -1.39284    0.0158288   -2.06812  
C  1.43279   3.33674  -2.37515   -0.0354967 -0.746851     0.954589 
C  1.11685   4.15072  -3.43443   -0.486547  -0.0482682   -0.47425  
C -0.132739  4.03812  -4.05308    0.503401  -0.065743     0.361263 
N -0.407826  4.85855  -5.18914   -0.456536   0.797997    -0.798946 
O  0.33017   4.76604  -6.15154    0.137981  -0.137705     0.33904  
O -1.36139   5.62171  -5.1544     0.264268  -0.574972     0.315191 
C -1.06428   3.11924  -3.5973    -0.348488   0.370178    -0.453817 
C -0.750543  2.32058  -2.52632    0.461952   0.244655     0.239803 
C  1.47084  -0.384175  1.33338    0.37603   -0.560366     0.812485 
C  1.68477  -1.14484   2.45511    0.0727793 -0.175576    -0.131592 
H  2.75397  -5.26054   3.56816    0.0949833 -0.539997    -0.103105 
H  1.29756  -4.89822   2.58403    0.359532   0.312076     0.267492 
H  1.25755  -4.79417   4.35149   -0.13507    0.0735877    0.0480905
H  2.22276  -3.22564   5.45527   -0.0561952 -0.300617     0.763416 
H  3.77407  -2.5661    4.931     -0.23386   -0.167105    -0.48698  
H  2.25597  -1.65665   4.75542    0.165906   0.356544     0.134904 
H  2.74846  -3.98908   0.913375  -0.220334   0.102129     0.108153 
H  2.24815  -2.69345  -1.04316   -0.0865949  0.211629     0.0470955
H  1.09833  -0.33091  -1.8035    -0.277727   0.593602    -1.0087   
H  0.585132  1.92412   0.1653     0.13502    0.280192     0.303202 
H  2.41671   3.39515  -1.9175    -0.203134   0.0306629   -0.0522255
H  1.81634   4.86596  -3.83102    0.158671   0.0339173    0.0424097
H -2.0168    3.03702  -4.11843    0.195945  -0.000156179  0.215639 
H -1.49996   1.63538  -2.17295    0.0509113 -0.21797      0.113434 
H  1.10636   0.641421  1.4228     0.212861  -0.612041     0.267418 
H  1.42245  -0.741409  3.41929    0.0886005  0.1163       0.0011176
36
Energy=-232.453303936 Properties=species:S:1:pos:R:3:forces:R:3
C -0.851583 -5.34136   0.717422  -0.360214   -0.0472304 -0.0530689 
N  0.377905 -4.81444   0.200251  -0.391045   -0.530777  -0.611691  
C  1.54546  -5.64692   0.335061   0.132903    0.102174   0.500907  
C  0.507167 -3.47529  -0.0676696 -0.0409862   0.342243   0.0372391 
C -0.53297  -2.77634  -0.710901   0.450458   -0.0676658 -0.175148  
C -0.4314   -1.42566  -0.961515  -0.110648    0.73674   -0.303709  
C  0.715568 -0.711761 -0.614506   2.04674     1.01151    3.1604    
C  0.99843   0.759776 -0.398097  -1.79902     0.0148053 -2.68572   
C  1.68747   1.62858   0.368149   0.791665   -1.69588    1.47581   
C  1.97239   3.03939   0.278382  -1.16819     0.633841  -2.00797   
C  2.48011   3.93977   1.23524   -0.155831   -1.17098    0.109151  
C  2.59114   5.27936   0.956655   0.138364    0.165777  -0.573788  
C  2.23342   5.76176  -0.30676    0.341378   -0.25046    0.589774  
N  2.41874   7.15138  -0.578844   0.233295    1.04154   -0.31026   
O  1.44205   7.80951  -0.882738  -0.0717171  -0.322268  -0.0569953 
O  3.54274   7.6251   -0.507354  -0.364062   -0.564496   0.227653  
C  1.75308   4.90017  -1.27979   -0.0636546   0.453838  -0.369236  
C  1.62655   3.5647   -0.99032    0.0407717   0.494732   0.296132  
C  1.75622  -1.41095   0.0286538 -0.0110386  -0.58906    0.0500763 
C  1.65739  -2.75105   0.30621   -0.106631   -0.203797  -0.179416  
H -0.765212 -6.42376   0.73359   -0.253795   -0.0887406 -0.141927  
H -1.73008  -5.03737   0.127055   0.351585   -0.192953   0.130949  
H -1.01654  -5.01713   1.74779   -0.0769275   0.124348   0.187973  
H  2.1005   -5.25686   1.16692    0.686195   -0.222582   0.800803  
H  1.34541  -6.71582   0.520635  -0.267488    0.629706  -0.208567  
H  2.18934  -5.54993  -0.523898   0.0936558  -0.0280287 -0.546464  
H -1.40091  -3.30738  -1.08496    0.111582    0.0965175  0.229788  
H -1.27308  -0.939359 -1.44982    0.189758    0.0992362  0.124699  
H  0.462801  1.14352  -1.25741   -0.229932    1.15812   -0.142028  
H  2.19216   1.23254   1.2378     0.0610391  -0.504044   0.386312  
H  2.79367   3.55651   2.20258   -0.142116    0.0954939 -0.10934   
H  2.97511   5.98059   1.67706    0.0522406  -0.0328907  0.157965  
H  1.51016   5.30284  -2.26187   -0.00661277 -0.152513   0.236167  
H  1.22483   2.92061  -1.75175    0.0983667  -0.0877364 -0.00445739
H  2.64     -0.847202  0.334941  -0.323044   -0.353585  -0.0613044 
H  2.43003  -3.22322   0.890397   0.12296    -0.0949366 -0.160709  
36
Energy=-232.574264976 Properties=species:S:1:pos:R:3:forces:R:3
C  5.56428     3.95962  -0.365732   0.0334368  0.133468  -0.622373 
N  4.27206     3.84254   0.245301  -0.534442   0.590796   0.520753 
C  4.03092     4.64297   1.41876    0.335493  -0.0681485  0.185797 
C  3.44498     2.7826   -0.0271901 -0.0804738 -0.320566  -0.218866 
C  3.27984     2.33322  -1.35194   -0.192463   0.115483   0.332011 
C  2.4758      1.25238  -1.63964   -0.470382  -0.857523  -0.363666 
C  1.77535     0.586309 -0.633996  -0.992621  -1.27625    3.39608  
C  0.991285   -0.695179 -0.418911   0.572561   0.654335  -3.61224  
C  0.00408697 -1.14458   0.381216   0.888603   1.14577    0.116377 
C -0.846369   -2.26934   0.143393  -0.405572  -0.829111   0.161986 
C -0.629624   -3.20933  -0.883008   0.214397   0.36447    0.103018 
C -1.50947    -4.24178  -1.09361   -0.409443  -0.0987806  0.183511 
C -2.62062    -4.39377  -0.257477   0.473457   0.149381  -0.348633 
N -3.48434    -5.51118  -0.469171  -0.814284  -0.776918  -0.342999 
O -3.52725    -6.3685    0.392551   0.118682   0.31987    0.144547 
O -4.13821    -5.57193  -1.49955    0.544725   0.326194   0.283876 
C -2.85117    -3.50132   0.77705   -0.278262  -0.419896   0.175457 
C -1.97871    -2.46012   0.971992   0.445218   0.25582   -0.326201 
C  1.94025     1.03598   0.691174   0.451178   0.96364    0.22992  
C  2.75743     2.09578   0.994028   0.121949  -0.015262  -0.201677 
H  6.01614     2.97295  -0.405966   0.348376  -0.162323   0.0257951
H  6.2281      4.66217   0.161965  -0.421126  -0.349412  -0.0797205
H  5.4641      4.30901  -1.39621    0.121888   0.155661  -0.118164 
H  4.99028     4.77553   1.88164    0.519052   0.422022   0.536856 
H  3.58336     5.63779   1.25434    0.053473  -0.389418  -0.367804 
H  3.4312      4.09652   2.12835   -0.363126   0.161988   0.154395 
H  3.7268      2.87839  -2.1755     0.0925655 -0.160624   0.221016 
H  2.39844     0.945098 -2.68028   -0.122851  -0.0703522  0.194799 
H  1.22241    -1.25573  -1.3161    -0.382244  -0.766354  -0.19415  
H -0.193579   -0.58899   1.28681   -0.391591   0.0860848  0.0475025
H  0.255018   -3.11145  -1.50653   -0.260543  -0.0759007  0.109577 
H -1.3595     -4.96705  -1.8744     0.0980899 -0.0166087 -0.133956 
H -3.70942    -3.66386   1.42713    0.232204   0.152461  -0.143495 
H -2.1941     -1.76448   1.76299    0.119892   0.167541   0.116537 
H  1.42242     0.493376  1.48498    0.444377   0.47396   -0.209971 
H  2.9359      2.34066   2.02814   -0.110195   0.0145024  0.0441063
36
Energy=-232.396541912 Properties=species:S:1:pos:R:3:forces:R:3
C  0.31152    5.32843    2.37218   0.13702    0.34868    -0.0267219
N -0.282343   4.48868    1.37248  -0.58889   -0.500882   -0.0204478
C -1.66629    4.71482    1.04329  -0.26224   -0.00391353  0.213935 
C  0.284162   3.28231    1.04759   0.409125  -0.516837    0.0831442
C  1.67764    3.17706    0.870617 -0.49528   -0.010028   -0.110825 
C  2.26579    1.96763    0.572589  0.488311  -1.00074    -0.200035 
C  1.49933    0.814134   0.406483 -2.52186   -1.35103    -0.382405 
C  1.66464   -0.66306    0.16975   3.00612    0.181059   -0.611181 
C  1.29327   -1.48374   -0.832893 -1.23295    1.96835     0.706886 
C  1.729     -2.80161   -1.20766   1.62871   -1.43412     0.358358 
C  1.06369   -4.02505   -0.996465 -0.236087   1.03426     0.03525  
C  1.67441   -5.22065   -1.28283   0.552847  -0.211833   -0.354208 
C  2.96223   -5.23369   -1.82894  -0.629896   0.207093    0.300478 
N  3.54556   -6.49242   -2.16768   0.627085  -1.18618    -0.0454251
O  3.71116   -6.74416   -3.34607  -0.0650314  0.395804    0.124645 
O  3.84873   -7.26833   -1.27384  -0.381885   0.617729   -0.164679 
C  3.63638   -4.04784   -2.07215   0.252041  -0.486206   -0.473152 
C  3.02877   -2.8558    -1.76697  -0.500838   0.0375669   0.430257 
C  0.10536    0.919414   0.583188 -0.224182   0.701484    0.0209082
C -0.490211   2.11304    0.904469  0.248879   0.238046    0.202899 
H  1.23229    5.72972    1.9593    0.329919   0.148921    0.246167 
H  0.513672   4.80893    3.3219    0.0271712 -0.0384209  -0.244662 
H -0.339123   6.17845    2.59151   0.0240938 -0.141735   -0.0858251
H -1.68813    5.36223    0.187393 -0.193083   0.363691   -0.787043 
H -2.27079    3.81986    0.81826   0.470072   0.456931    0.186438 
H -2.13147    5.26538    1.84471  -0.4156     0.0160815   0.417594 
H  2.30175    4.06315    0.89439  -0.141548  -0.172579    0.18877  
H  3.34762    1.94779    0.460402 -0.179926  -0.173902   -0.0617268
H  2.42448   -1.00565    0.861017  0.252498  -0.609559    0.0368996
H  0.513392  -1.13726   -1.49591  -0.185937   0.397399   -0.264167 
H  0.0486931 -4.01074   -0.608481  0.230176  -0.0243165   0.0185618
H  1.18083   -6.16393   -1.12552  -0.142423  -0.0443579   0.0978397
H  4.62609   -4.0915    -2.52402  -0.23553    0.108726    0.159496 
H  3.58273   -1.95033   -1.93801  -0.0808604  0.228595    0.0383688
H -0.493354   0.0107732  0.490423  0.0590091  0.491404    0.0717063
H -1.54338    2.12828    1.13205  -0.0290361 -0.0351725  -0.106098 
36
Energy=-233.117126985 Properties=species:S:1:pos:R:3:forces:R:3
C -5.35287     3.47606   2.11036    1.12293   -0.315588  -0.437524 
N -4.16007     2.87378   2.70611   -0.175793   0.376061   0.703511 
C -3.81844     3.21293   4.08401   -0.314161   0.985915  -1.24722  
C -3.33545     2.02335   1.98216   -0.573255  -0.248819  -0.414485 
C -2.05822     2.395     1.53317   -0.287155  -0.924332   0.600098 
C -1.32076     1.54613   0.740394  -0.289409   0.0157271  0.330119 
C -1.75724     0.269544  0.431013  -0.682237  -0.49844    0.0848064
C -0.986068   -0.677295 -0.341075   0.113859  -0.072767   0.623046 
C -0.00232804 -0.43718  -1.21923    0.297644   0.489419  -0.513085 
C  0.782773   -1.475    -1.84384    0.433981  -0.302973  -0.540732 
C  0.784641   -2.81436  -1.42154    0.525069  -0.341575  -0.455287 
C  1.60407    -3.74099  -2.05933   -0.908256  -0.64055    0.960254 
C  2.38732    -3.37351  -3.12076   -0.356095   0.659857  -0.543849 
N  3.14244    -4.33522  -3.80352    0.811876  -1.06517    0.357588 
O  3.12407    -5.49901  -3.3864     0.0193618  0.987852  -0.639057 
O  3.83322    -3.93174  -4.72246    0.0464073 -0.527917  -0.207002 
C  2.37488    -2.06575  -3.61236   -0.100302   0.472197   0.151528 
C  1.60153    -1.13054  -2.95858   -0.0833837  0.343227   0.539456 
C -3.00556    -0.125785  0.956613  -0.0110258  0.2904    -0.205168 
C -3.83014     0.74763   1.64727    0.616027   0.0292218 -1.15278  
H -5.58365     2.95676   1.18713   -0.330473  -0.58904    0.117741 
H -5.03581     4.43243   1.73633   -0.0638232  1.12752    0.0418745
H -6.23348     3.60788   2.73492    0.271761  -0.39394    0.259938 
H -3.69121     4.30786   4.25916   -0.0735099 -0.61246   -0.180677 
H -4.62436     2.82957   4.64469   -1.18142   -0.0325475  1.16496  
H -2.96808     2.68208   4.43173    1.00197   -0.294418  -0.121394 
H -1.5578      3.25427   1.90153   -0.104146   0.851999   0.115477 
H -0.361603    1.86436   0.434543   0.78741    0.230317  -0.410392 
H -1.18543    -1.70654  -0.0609286 -0.108279   0.0291866 -0.2084   
H  0.244167    0.574772 -1.59457   -0.362436  -0.557653   0.495432 
H  0.176037   -3.16594  -0.60776   -0.0509012  0.122273   0.0937666
H  1.62338    -4.81133  -1.79112   -0.0987433  0.736665   0.098935 
H  2.9844     -1.85461  -4.48904   -0.205934   0.175307   0.306984 
H  1.61754    -0.060693 -3.20761    0.0553804 -0.653177  -0.254665 
H -3.37795    -1.1222    0.782447   0.0895591 -0.146123  -0.173593 
H -4.86263     0.434095  1.7416     0.167513   0.29434    0.659798 
36
Energy=-232.816182255 Properties=species:S:1:pos:R:3:forces:R:3
C -6.64724   -1.83845  -0.215698   1.53775   -0.997371  -0.807237  
N -5.46904   -2.35252   0.490853  -0.827801  -0.47679   -0.086802  
C -5.63774   -3.46203   1.42586    0.83636    1.02559    0.0889782 
C -4.22207   -1.75806   0.352907   0.180651   0.337656  -0.604985  
C -3.66371   -0.9162    1.32786    0.390894  -1.00214   -0.578351  
C -2.46561   -0.279524  1.09955   -0.0886946 -0.281639  -0.190581  
C -1.7213    -0.50878  -0.0447114 -0.473633  -0.404776  -0.776861  
C -0.446519   0.114653 -0.319241   0.372751  -0.350176   0.443125  
C -0.0277965  1.3561   -0.0363185 -0.43873    0.650232  -0.170344  
C  1.32053    1.8194   -0.267292   0.739013   0.419259   0.179914  
C  2.29492    1.08726  -0.964964   0.604      0.438563   0.111444  
C  3.59346    1.57847  -1.06189   -0.164358  -1.14577   -0.829917  
C  3.93023    2.78774  -0.514696  -0.672713   0.713863   0.654851  
N  5.23617    3.2782   -0.649313   0.576107   1.3271    -0.286945  
O  5.54806    4.30043  -0.0276278 -0.0666157 -1.15744   -0.50297   
O  5.93652    2.72028  -1.47555    0.506233   0.132556   0.299416  
C  2.98063    3.57748   0.138487  -0.350716  -0.0610588  0.273481  
C  1.70331    3.07881   0.27953   -0.476847  -0.399129   0.119036  
C -2.25099   -1.42127  -0.98154   -0.075722   0.283617   0.129313  
C -3.51233   -1.97792  -0.843863   0.405556   1.15665    0.155536  
H -7.00183   -2.66635  -0.819138  -0.828925  -0.398705   0.106583  
H -6.24708   -1.18769  -0.971643   0.122566   0.834117  -0.185967  
H -7.46013   -1.33301   0.300715   0.295488  -0.209751   0.594614  
H -4.68981   -3.97195   1.72105   -0.652515   0.625459  -0.492899  
H -6.08123   -2.97761   2.25017   -0.434259   0.0547193  1.96527   
H -6.35737   -4.17468   1.10951   -0.406041  -0.740396  -0.854727  
H -4.05141   -0.858018  2.31314   -0.731338   0.151556   0.430208  
H -2.07971    0.336434  1.86537    0.386623   0.669562   0.545579  
H  0.28183   -0.60374  -0.681161   0.0199631  0.129713  -0.201815  
H -0.705734   2.16527   0.297333   0.221658  -0.834157  -0.0117353 
H  2.08468    0.142094 -1.43263   -0.158465  -0.0380453  0.00723311
H  4.39107    1.06225  -1.62338   -0.641391   0.0557113  0.402431  
H  3.30513    4.54902   0.506515  -0.273433  -0.281749   0.0431542 
H  0.926589   3.58094   0.872339   0.558349   0.089829  -0.418396  
H -1.69669   -1.66964  -1.872      0.191109   0.154722  -0.0919998 
H -3.92646   -2.41656  -1.74349   -0.182879  -0.47138    0.542366  
36
Energy=-231.951254204 Properties=species:S:1:pos:R:3:forces:R:3
C -4.86952   -1.79431   -4.20029   1.04601    0.0792052  1.00211  
N -4.32921   -0.511132  -3.74973  -0.720456   0.535283  -1.37564  
C -4.82471    0.696386  -4.40301   0.382617  -1.22826   -0.545666 
C -3.33735   -0.419784  -2.78266  -0.158226  -0.658715   0.397104 
C -2.00667   -0.0858104 -3.0806   -0.8819     0.182299   0.769326 
C -1.04462   -0.100197  -2.09716  -0.0954427  0.253077   0.710729 
C -1.35641   -0.349407  -0.771802 -2.15921    1.04371    0.901216 
C -0.573084  -0.209641   0.462417  1.67164   -0.016431   0.242163 
C -0.233416   0.825091   1.24377  -0.0393766  1.01642   -2.01651  
C  0.754184   0.871784   2.31241   0.308894  -1.37643    1.96104  
C  2.13611    1.11014    2.23708  -0.579516  -0.160954   0.164028 
C  2.93087    0.942786   3.36722   0.801175   0.547016  -0.348906 
C  2.37922    0.581066   4.56722  -1.58122    0.192087  -0.286754 
N  3.16258    0.468603   5.72317   1.87353    0.662606   1.34793  
O  3.44809    1.51559    6.31566  -0.465285  -1.3096    -0.553868 
O  3.58985   -0.636121   6.00855  -0.311209   0.452734   0.140695 
C  1.00199    0.38936    4.7035    0.0299774 -0.0552251  0.0095826
C  0.212634   0.507894   3.57968  -0.0287367 -0.0875434 -0.660418 
C -2.71116   -0.601777  -0.468769  0.0569692 -0.367287  -0.593804 
C -3.68101   -0.723609  -1.45078   1.04563   -0.573777  -0.0172407
H -5.028     -2.4096    -3.32188  -0.697924  -0.104911   0.331124 
H -4.05373   -2.31184   -4.67118   0.471279  -0.431282  -0.934826 
H -5.73123   -1.80158   -4.86385   0.108526   0.585351   0.351239 
H -4.92872    0.602899  -5.51034   0.168354  -0.0432643  0.731    
H -5.75961    0.864583  -3.94641  -1.68356    0.459248   0.0864663
H -4.24435    1.55001   -4.1574    0.922808   0.558615   0.0471966
H -1.72398    0.329499  -4.01445  -0.0230122 -0.162953  -0.832966 
H -0.0592701  0.167363  -2.36604   0.952255   0.140419  -0.140436 
H -0.176304  -1.18987    0.705887  0.335557  -0.0419555  0.416375 
H -0.555511   1.86612    1.04834  -0.252287  -0.659102  -0.380103 
H  2.62244    1.41581    1.32807  -0.150191  -0.0279433 -0.228949 
H  4.01563    1.14573    3.37467  -0.67423   -0.156348  -0.380683 
H  0.625499   0.151145   5.69655  -0.152411  -0.0226706 -0.386941 
H -0.859152   0.266909   3.57266   0.565675   0.234233   0.353215 
H -3.01931   -0.762549   0.551551  0.149412  -0.0188197  0.158284 
H -4.60142   -1.20072   -1.13702  -0.236101   0.561169  -0.4371   
36
Energy=-231.946839862 Properties=species:S:1:pos:R:3:forces:R:3
C -2.62315    5.50313   0.829906  -0.0251894  0.837802  -1.92875  
N -3.0219     4.58422  -0.244639  -0.851459  -0.649918   0.59449  
C -3.85836    5.0112   -1.36195   -0.222132   0.308833   1.87527  
C -2.68933    3.24293  -0.11159    0.484475  -0.326337   0.262384 
C -3.61875    2.25702   0.256066   0.965439   0.0272169 -0.847357 
C -3.21564    0.958056  0.463745   0.476972  -0.576595  -0.208854 
C -1.91334    0.549991  0.232693   2.81258    0.782305  -2.09325  
C -1.19016   -0.738753  0.245855  -1.48215   -1.1235     1.46104  
C -0.270991  -1.39554  -0.475469  -0.335972   0.845169  -2.33454  
C  0.217191  -2.76793  -0.377221   0.0614897 -0.733855   2.25242  
C  0.123445  -3.85292  -1.26392    0.181598   0.246314   0.300144 
C  0.555251  -5.11407  -0.86403   -0.236329  -0.0789369 -1.20632  
C  1.10543   -5.3086    0.374772   0.205135   0.899703   0.87087  
N  1.56562   -6.57577   0.757681   1.35787   -0.664029   0.252489 
O  2.36131   -6.64182   1.70174   -0.994521  -0.182402  -0.776091 
O  1.24023   -7.51231   0.0495615  0.0420924 -0.256799   0.44052  
C  1.27179   -4.24783   1.26873   -0.0471125  0.325698   0.114494 
C  0.80531   -3.0044    0.899443  -0.329788  -0.0144459 -0.0158062
C -1.00474    1.53113  -0.217476  -0.401583   0.914306   0.199775 
C -1.34538    2.87092  -0.310914  -0.109147  -0.646574   0.93177  
H -3.33612    6.31976   0.838552  -0.593247  -0.059707   0.498637 
H -1.76701    5.98036   0.389065   1.22598    0.549539   0.331725 
H -2.37219    5.17055   1.83456   -0.453121  -0.643941  -0.445685 
H -4.85888    5.39568  -1.05075    0.513839  -0.206463  -0.146773 
H -3.289      5.76636  -1.82715    0.334302   1.44472   -0.733891 
H -3.96593    4.25731  -2.10079   -0.183757  -1.00476   -0.185989 
H -4.66448    2.43202   0.238991  -0.582402   0.500579   0.318619 
H -3.95139    0.249011  0.7297    -0.596694  -0.73274    0.358991 
H -1.59251   -1.22305   1.12968    0.153192  -0.984071   0.104283 
H  0.163414  -0.998658 -1.41326   -0.610761   0.483361   0.36428  
H -0.28035   -3.75705  -2.25589   -0.123478   0.240882  -0.0779564
H  0.534768  -5.99508  -1.52837   -0.235091   0.698244   0.251881 
H  1.76084   -4.46403   2.21675   -0.227934   0.234225  -0.176736 
H  0.794547  -2.14243   1.58042    0.3158    -0.624049  -0.211683 
H  0.0125784  1.26324  -0.452352   0.0254144 -0.139745   0.0768443
H -0.510799   3.55818  -0.377119  -0.51431    0.309981  -0.471238 
36
Energy=-231.904596807 Properties=species:S:1:pos:R:3:forces:R:3
C -5.61813   -1.6889    -3.2732     0.228476 -0.487276   1.98728  
N -5.54062   -0.750009  -2.14801   -0.868898 -0.710207  -0.39813  
C -6.77269   -0.166206  -1.62353    1.20088   0.490186  -0.0140197
C -4.31508   -0.344595  -1.63707    0.557846 -0.403189   0.012619 
C -3.74358    0.905883  -1.92116   -0.123293 -0.735639   1.03541  
C -2.48456    1.21997   -1.46383    0.507331 -0.0641077  0.531339 
C -1.77241    0.368116  -0.637337  -0.387937 -2.46326    2.64129  
C -0.485773   0.423827   0.0880959  0.636211  1.83694   -1.58028  
C  0.0570257  0.0024603  1.23891   -1.16257  -1.49435    2.05815  
C  1.38726    0.160576   1.82413    0.913244  1.46715   -1.90024  
C  2.04755   -0.488073   2.88029   -0.132305  0.246748  -0.233818 
C  3.3453    -0.116383   3.21876   -0.365047 -1.0253     0.641334 
C  4.00565    0.85322    2.51238   -0.439378  0.62283   -0.803625 
N  5.32301    1.19013    2.8518     1.23702   0.401488  -0.76208  
O  5.8182     2.20873    2.35585   -0.444929 -0.940249   0.756958 
O  5.92768    0.374078   3.52474    0.330274  0.412479   0.255358 
C  3.41001    1.48535    1.41799   -0.364167  0.252879  -0.150226 
C  2.10872    1.15669    1.10376    0.273926  0.219029   0.313521 
C -2.39037   -0.851515  -0.288797  -0.782784 -0.221437  -0.624042 
C -3.59788   -1.25455   -0.835866   0.939303  0.343787  -0.580874 
H -6.37713   -2.40979   -2.99118   -0.713544 -0.0558174 -0.415908 
H -4.7258    -2.28066   -3.18035    0.815653 -0.174172  -0.418435 
H -5.72842   -1.36357   -4.30515   -0.150724  0.652741   0.226666 
H -6.72265    0.158635  -0.556905   0.277365 -0.430109  -0.852133 
H -6.90395    0.658756  -2.26621   -0.83294   1.82758   -0.349249 
H -7.62659   -0.775125  -1.78443   -0.487607 -1.02786    0.109095 
H -4.30139    1.69649   -2.35504   -0.438719  0.189801  -0.67359  
H -2.0995     2.17574   -1.6941     0.495362  0.845754  -0.252873 
H  0.13691    0.989369  -0.597467   0.698859  0.116623   0.102507 
H -0.512289  -0.543399   2.01583   -0.51162   0.0915901 -0.821364 
H  1.58786   -1.27025    3.45746   -0.265498 -0.0950001 -0.0392221
H  3.92348   -0.611818   4.01764   -0.65556   0.228707  -0.363529 
H  4.00952    2.21121    0.871774  -0.333583 -0.10752    0.0802642
H  1.52823    1.6812     0.332548   0.888587 -0.184606   0.392001 
H -1.90056   -1.53647    0.384096   0.147155  0.0489556 -0.0231164
H -3.82573   -2.30831   -0.731395  -0.686385  0.324839   0.112963 
36
Energy=-232.095404517 Properties=species:S:1:pos:R:3:forces:R:3
C -4.193     4.22179   -2.47156     0.935359   1.13925    1.3973   
N -2.73851   4.07283   -2.3307     -0.729465   0.954193  -1.20542  
C -1.85885   5.14522   -2.78854    -0.620585  -0.870256   0.678882 
C -2.22081   2.87328   -1.86122    -0.211892  -0.322559   0.53109  
C -1.63764   1.91089   -2.70071     0.277559   0.48059    1.15742  
C -1.22443   0.699746  -2.19542     0.318208  -0.359175   0.56238  
C -1.27776   0.414733  -0.841974   -0.0268692  1.39768    3.42165  
C -0.875767 -0.71492    0.0224003  -0.0330802 -1.00848   -2.55601  
C -0.571121 -0.97387    1.30174    -0.138152   1.08794    0.143002 
C -0.232873 -2.28628    1.79918     0.442318  -0.856336   0.426192 
C -0.628716 -3.48489    1.18367     0.341933  -0.210842   0.44923  
C -0.265492 -4.7053     1.7454     -0.44984   -0.538903  -0.858306 
C  0.505527 -4.75709    2.87589     0.507251   1.45056    0.257645 
N  0.919216 -5.98074    3.41856     0.899545  -2.1002    -0.266582 
O  2.05021  -6.37865    3.11647    -1.21892    0.539878   0.637853 
O  0.102114 -6.61599    4.06138     0.456669   0.200121  -0.0819888
C  0.97077  -3.59156    3.49002    -0.0809432  0.126604  -0.0373192
C  0.578254 -2.37781    2.96767    -0.643658   0.598715  -0.259771 
C -1.78828   1.42104    0.00512901 -0.583506   0.796288  -0.577177 
C -2.3325    2.59749   -0.484342   -0.265984  -1.06687   -0.275097 
H -4.36271   5.26052   -2.73146    -0.103162   0.0592203 -0.656736 
H -4.52451   4.20729   -1.44932    -0.926745  -0.466152   0.70805  
H -4.81165   3.5481    -3.06007     0.692445  -0.211257  -0.306426 
H -1.75032   6.01339   -2.09555    -0.283755  -0.664131  -0.223838 
H -0.94186   4.64047   -2.91177     1.56531   -0.141443   0.101477 
H -2.11836   5.47958   -3.76151    -0.591328   0.595837  -0.870212 
H -1.35701   2.12844   -3.6999     -0.316027   0.258803  -0.741383 
H -0.78281   0.0108597 -2.86266     0.327657  -0.771621  -0.576464 
H -0.879526 -1.53997   -0.682472    0.340198  -0.837808   0.347145 
H -0.501466 -0.190397   2.08084    -0.0496555 -0.300285  -0.693685 
H -1.21702  -3.50716    0.283865   -0.0780828  0.187978  -0.0377029
H -0.521261 -5.677      1.28896    -0.122751   0.754363   0.107043 
H  1.61945  -3.70682    4.35638    -0.214097   0.326549  -0.188304 
H  0.805014 -1.41704    3.44969     0.221207  -0.653602  -0.11731  
H -1.81641   1.27097    1.07216    -0.0179955 -0.133314  -0.0302534
H -2.94858   3.14965    0.214799    0.380826   0.558656  -0.366371 
36
Energy=-232.146738903 Properties=species:S:1:pos:R:3:forces:R:3
C -3.13409  -5.21857   0.154326    0.0975482   -0.660393   1.65855  
N -2.38063  -4.57544   1.23557    -0.866863    -0.407119  -0.730849 
C -2.08473  -5.27547   2.48187    -0.826047    -0.259879  -1.11586  
C -1.99941  -3.25207   1.06032     0.244679     0.274956  -0.334475 
C -2.60674  -2.18442   1.74024     1.27653     -0.432179  -0.205481 
C -2.2531   -0.884674  1.46003     0.680285     0.231683  -0.117386 
C -1.23258  -0.578     0.576628    0.729229    -1.64295   -2.00255  
C -0.777785  0.723558  0.0945747  -0.677977     1.48002    1.08553  
C -0.933348  1.44752  -1.02267    -0.748689    -1.41297   -0.0536331
C -0.638975  2.85703  -1.16405     1.28278      1.40344   -0.0930118
C -1.19149   3.88911  -0.388319    0.425989    -0.0618844 -0.316604 
C -0.785848  5.20432  -0.594576   -0.689809     0.393383   0.734528 
C  0.174282  5.5064   -1.52305     0.594067    -1.19442   -0.530676 
N  0.617728  6.8231   -1.70499     0.981234     1.64896    0.813204 
O  1.80528   7.06069  -1.45598    -1.24045     -0.26671   -0.650048 
O -0.220004  7.66191  -1.9861      0.386202    -0.15502   -0.028306 
C  0.793297  4.50645  -2.27736    -0.0505518   -0.15309   -0.0411275
C  0.365719  3.20637  -2.11285    -0.665133    -0.525267  -0.0516686
C -0.571133 -1.66146  -0.0393723  -0.615229    -0.24732   -0.0620375
C -0.987886 -2.97317   0.120451   -0.537898     0.906128  -0.0833791
H -4.18701  -4.97408   0.237285   -0.418214     0.695121  -0.419902 
H -3.13429  -6.24535   0.47178     0.206837    -0.917392  -0.372491 
H -2.7817   -5.15958  -0.872936    0.276311     0.451539   0.298271 
H -2.63609  -6.23642   2.61719     0.326092     0.884018  -0.298098 
H -1.04435  -5.43762   2.43544     1.52121     -0.855579   0.23482  
H -2.2249   -4.64736   3.32546    -0.61887      0.637366   0.798449 
H -3.23296  -2.33434   2.58276    -0.711392    -0.395416   0.239977 
H -2.7298   -0.114933  2.00321    -0.50431      0.799695   0.298981 
H -0.365409  1.21272   0.971064    0.182222     0.766859  -0.0657651
H -1.30606   1.02355  -1.97504     0.10239     -0.130912   0.731305 
H -1.93352   3.71065   0.369176   -0.0522695   -0.273077   0.0349508
H -1.16206   6.05057   0.00566008 -0.0640403   -0.703991  -0.304185 
H  1.5826    4.8118   -2.96176    -0.221056    -0.33113    0.0866714
H  0.717593  2.37636  -2.74064     0.159434     0.597718   0.320016 
H  0.257736 -1.48488  -0.705445   -0.000844416  0.232308  -0.111415 
H -0.606996 -3.67348  -0.612844    0.0365996   -0.376494   0.653696 
36
Energy=-232.574658685 Properties=species:S:1:pos:R:3:forces:R:3
C -3.20864   -5.05173   -1.73517     0.870763  -0.683746  -1.76204   
N -1.90951   -4.41629   -1.991      -0.53843   -0.254187   0.405147  
C -0.838137  -5.11203   -2.69962    -0.78872    0.984209   0.436933  
C -1.70728   -3.1399    -1.48377    -0.190302   0.50434   -0.0868858 
C -0.919572  -2.88288   -0.350421   -0.0204631  0.529737  -1.06878   
C -0.828108  -1.61019    0.164176   -0.0415503 -0.199584  -0.35749   
C -1.42332   -0.525349  -0.456094   -0.367976   0.110509  -0.742915  
C -1.28355    0.837665   0.00245043  0.269506   0.0649065 -0.224998  
C -0.883211   1.27572    1.20428    -0.510698  -0.353424   0.769645  
C -0.748921   2.67161    1.55511     0.614715   0.920674   0.229082  
C -1.39727    3.72586    0.891462    0.405333   0.275217   0.313905  
C -1.11009    5.04309    1.23685    -0.786991   0.351653  -0.716335  
C -0.226317   5.32928    2.24294     0.353247  -1.27802    0.71649   
N  0.0314981  6.65111    2.6295     -0.76315    1.96247    0.65279   
O -0.490367   7.04488    3.67894     0.901525  -0.475188  -1.03031   
O  0.6596     7.35069    1.85458    -0.11033   -0.148737   0.416051  
C  0.398943   4.31278    2.96947    -0.0330763 -0.172071  -0.018269  
C  0.155996   3.00595    2.6044     -0.159029  -0.609378  -0.411575  
C -2.14389   -0.781153  -1.64193    -0.10766   -0.127825   0.379961  
C -2.36449   -2.06504   -2.1139     -0.122896   0.50944    1.14608   
H -3.02924   -6.07161   -1.41431     0.04022   -0.19766    0.839655  
H -3.55977   -5.20909   -2.73867    -1.18873   -0.0600177 -0.742317  
H -3.99102   -4.5724    -1.15118     0.811557   0.364524   0.0935383 
H -0.583532  -4.70603   -3.70762    -0.444227  -0.085446   0.632891  
H -0.032605  -4.99814   -2.02957     1.69742    0.194003   0.333384  
H -1.00125   -6.15907   -2.75367    -0.573848  -0.857116  -0.274619  
H -0.257957  -3.60641    0.0536083   0.0220336 -0.809826   0.313374  
H -0.216336  -1.46293    1.01203     0.415044   0.205782   0.790235  
H -1.43555    1.56722   -0.786353   -0.0917747  0.06371    0.111921  
H -0.743458   0.610726   2.07831     0.0803702  0.150106  -0.838465  
H -2.11541    3.56256    0.107975   -0.0521377 -0.207673  -0.0168452 
H -1.61125    5.9094     0.771779    0.225329  -0.732239   0.00482172
H  1.05179    4.61102    3.7877     -0.0773696 -0.355561  -0.222516  
H  0.68754    2.15212    3.04631    -0.244583   0.644977   0.0842298 
H -2.59467    0.0301695 -2.19003    -0.0383078  0.22728    0.0941974 
H -3.15932   -2.16083   -2.8435      0.54519   -0.455845  -0.249978  
36
Energy=-231.994186243 Properties=species:S:1:pos:R:3:forces:R:3
C -6.62571   1.77911    0.105662   1.55204   -0.256015  -0.496854 
N -6.09402   0.415636   0.0635958 -1.70717   -0.147716  -0.4472   
C -7.0526   -0.686617   0.0618834  1.24422   -0.0852574  0.246555 
C -4.73281   0.142904   0.0535768  0.406017   0.584995  -0.433697 
C -4.04264  -0.348303   1.17313   -0.26188   -0.314346  -1.26588  
C -2.67723  -0.513292   1.13646    0.252452  -0.183714  -0.589462 
C -1.9443   -0.295058  -0.0172634 -0.962417   1.58439   -1.19959  
C -0.499055 -0.351673  -0.187654   1.40428   -0.706933   1.00872  
C  0.500459  0.528282  -0.0352919 -1.41124    1.12159   -1.13003  
C  1.93324   0.302567  -0.157358   1.4372    -1.50307    0.584429 
C  2.73509   0.294522  -1.31026   -0.109555  -0.0550064  0.553215 
C  4.0636   -0.1118    -1.22764    0.200962   0.286217  -1.01021  
C  4.61488  -0.472874  -0.0272755 -0.892936   0.280936   1.11795  
N  5.96319  -0.842078   0.0687974  1.94023    0.552502  -0.140206 
O  6.69037  -0.150734   0.791284  -0.819317  -1.01114   -0.514827 
O  6.34813  -1.74609   -0.651626   0.0383475  0.177583   0.326263 
C  3.87206  -0.42534    1.15511   -0.07179    0.132772   0.0461772
C  2.54297  -0.0683772  1.07646   -0.577634  -0.0182854 -0.312354 
C -2.6587    0.1183    -1.16165   -0.0698078  0.258056   0.412858 
C -4.0107    0.419075  -1.12397    0.799821   0.142941   0.762821 
H -6.33026   2.25693   -0.821534  -0.560947   0.353848  -0.699438 
H -6.02073   2.31293    0.815658   0.0863943  0.375282   0.927017 
H -7.67658   1.94408    0.332343   0.198522  -0.67113   -0.137714 
H -6.68798  -1.62578   -0.418474  -0.0572929  0.89756    0.276489 
H -7.21423  -0.82573    1.09404   -0.574797  -1.2015     1.53403  
H -8.00168  -0.416696  -0.328266  -0.580293   0.428096  -0.870032 
H -4.54606  -0.747685   2.01665   -0.581922   0.207018   0.589221 
H -2.20235  -0.894535   1.99899    0.563805  -0.169495   0.781038 
H -0.247929 -1.40228   -0.291264   0.618973  -0.15114   -0.194502 
H  0.342447  1.62176    0.0355682 -0.538239  -0.594909   0.220784 
H  2.36369   0.586771  -2.27613   -0.267587   0.0373998 -0.0153971
H  4.74816  -0.108458  -2.09327   -0.706688  -0.0336887  0.318033 
H  4.38662  -0.678631   2.08016   -0.375126   0.0494215 -0.137685 
H  1.85961  -0.111358   1.93554    0.63151    0.0830198 -0.253243 
H -2.14673   0.264569  -2.09886    0.271733   0.0610274  0.0149455
H -4.3809    0.996764  -1.9621    -0.519865  -0.511295   0.12777  
36
Energy=-232.162227142 Properties=species:S:1:pos:R:3:forces:R:3
C -6.1743   -0.602924   2.6964    -0.301807  -0.324469   -1.20386  
N -5.90365  -0.0328839  1.37535   -0.886392   0.0399142   1.0657   
C -6.9793    0.643463   0.655581   0.706154  -0.164646    1.01677  
C -4.63189  -0.143599   0.829705   0.463279   0.276463    0.40873  
C -4.33296  -0.992124  -0.248101   0.254885   1.19164     0.34817  
C -3.03746  -1.13283   -0.689476   0.684184   0.353436   -0.11022  
C -1.99897  -0.385632  -0.161147   0.804564   3.22169     1.60309  
C -0.554204 -0.232837  -0.433749   0.0307224 -2.06398    -1.45816  
C  0.428554  0.667348  -0.290858  -0.967078   1.2997      1.39711  
C  1.85239   0.559056  -0.575644   0.730932  -1.35857    -1.44892  
C  2.95299   0.588095   0.296166  -0.13947    0.0769716  -0.418384 
C  4.23754   0.393078  -0.202604   0.0891876  0.109781    1.23578  
C  4.44412   0.137242  -1.5319    -0.900429   0.00521187 -0.81525  
N  5.74246  -0.085857  -2.01014    0.717994  -1.0451     -0.945659 
O  5.90302  -0.233026  -3.22723    0.0661267  0.379218    1.28067  
O  6.60726  -0.241207  -1.1661     0.378932   0.219375   -0.420263 
C  3.37509   0.0418633 -2.42641   -0.272477   0.257715   -0.126499 
C  2.10331   0.278915  -1.9505    -0.17563    0.24965     0.168955 
C -2.32334   0.52621    0.86559   -0.991107  -0.263875    0.463314 
C -3.59056   0.598003   1.42129    0.724989  -0.913184   -0.103763 
H -5.59598  -1.50838    2.84128    0.687623   0.161824    0.166569 
H -7.16664  -1.00423    2.60006   -0.916107   0.0393017   0.294384 
H -6.13308   0.0503578  3.56499    0.258085   0.275491   -0.120652 
H -7.61974   1.31995    1.27033    0.693665  -0.580873   -0.208654 
H -6.45887   1.18271   -0.0854949  0.348961   1.17928    -0.886165 
H -7.58025  -0.0466177  0.118487  -1.03227   -0.886278   -0.257635 
H -5.08903  -1.42861   -0.850017  -0.666729  -0.49103     0.0389207
H -2.86181  -1.77471   -1.50919    0.282185  -0.671251   -0.701981 
H -0.307974 -1.19956   -0.860818   1.0042    -0.175899   -0.244837 
H  0.263494  1.6917     0.0953299 -0.510442  -0.556475    0.0699237
H  2.851     0.76396    1.35206   -0.256907   0.0239811   0.106468 
H  5.13513   0.374133   0.439206  -0.728333   0.189889   -0.187688 
H  3.60737  -0.212449  -3.4589    -0.258888   0.15766     0.226887 
H  1.22068   0.333814  -2.60226    0.635229  -0.331848    0.146923 
H -1.56304   1.16352    1.28705    0.0952612 -0.100408   -0.0267094
H -3.65003   1.10486    2.3767    -0.653096   0.219702   -0.353057 
36
Energy=-233.708098794 Properties=species:S:1:pos:R:3:forces:R:3
C  0.949814   -3.19711    4.66125  -0.0616384  0.489792   -1.24557  
N -0.0751053  -2.30109    4.12048  -0.612962  -0.428299    1.17025  
C -1.37638    -2.26311    4.78613  -0.437417  -0.295548   -1.36755  
C  0.108089   -1.5394     3.01004  -0.0119854  0.734947   -0.770871 
C  1.30927    -0.830779   2.79074  -0.200311  -0.422732   -0.629384 
C  1.5631     -0.178576   1.61547   0.0470974  0.524757   -0.35329  
C  0.604433   -0.0781126  0.594463  0.298855  -0.110624   -0.0536098
C  0.862864    0.482317  -0.704551  0.685413   0.0748895  -0.173128 
C  2.07285     0.83305   -1.22819  -0.821899  -0.0665786   1.16738  
C  2.29399     1.43202   -2.49346  -0.138812   0.711759   -1.0183   
C  1.29006     1.71704   -3.46168   0.106978  -0.687695    0.553205 
C  1.60745     2.28415   -4.67554  -0.698727  -0.25463     0.433306 
C  2.91684     2.57445   -4.98103   0.429177   0.595618   -0.163436 
N  3.24166     3.15154   -6.25507  -0.181759  -0.0589665  -0.725966 
O  2.35393     3.46714   -7.03369  -0.49067   -0.206321    0.691606 
O  4.40499     3.27578   -6.57391   0.74233   -0.0939748   0.558919 
C  3.90948     2.39881   -4.00527   0.0825001  0.282767   -1.27577  
C  3.60743     1.86278   -2.79806  -0.421737  -0.323897    0.352419 
C -0.647677   -0.630917   0.872135  0.155814  -0.453309    0.961475 
C -0.910169   -1.33628    2.0389    0.511082   0.153698   -0.0506464
H  0.582678   -4.22054    4.65377  -0.286123  -0.140988    0.203019 
H  1.29262    -2.94288    5.66077  -0.0522842  0.201162    0.0277969
H  1.78719    -3.19372    3.93912  -0.187133   0.167244    0.518563 
H -1.98845    -1.46371    4.33865   0.266166  -0.286708   -0.0466197
H -1.96096    -3.20921    4.67657   0.53675    0.423335    0.15875  
H -1.30662    -1.9861     5.81228   0.410382  -0.16054     0.924182 
H  2.12189    -0.805408   3.47032   0.249626  -0.348521    0.868222 
H  2.50986     0.347243   1.52059  -0.173543  -0.156654   -0.0796276
H  0.00675054  0.569884  -1.34444  -0.339499   0.00132619 -0.123084 
H  2.94066     0.77643   -0.582896  0.0391539 -0.150633   -0.103797 
H  0.251236    1.41343   -3.29015   0.530049   0.236272    0.0519719
H  0.808276    2.49248   -5.35923  -0.0346018  0.058187   -0.370823 
H  4.90267     2.68311   -4.30403   0.269443   0.0527611   0.190706 
H  4.38389     1.76372   -2.06162   0.0958853 -0.127533    0.150418 
H -1.42331    -0.552686   0.153627 -0.518219   0.0763846  -0.51295  
H -1.89755    -1.76711    2.15687   0.21262   -0.0107494   0.0822362
36
Energy=-231.036904843 Properties=species:S:1:pos:R:3:forces:R:3
C -1.5736    4.72364   2.19399   -0.315584   -1.57395   -0.127416  
N -0.570513  3.76367   2.66337    0.828891    0.78737    1.1784    
C  0.162396  4.03316   3.901     -0.987914   -0.294362   0.483597  
C -0.185109  2.66576   1.96133    0.278569   -1.14727   -0.700442  
C -1.12782   1.81869   1.33939    0.879858    0.276465  -0.0802282 
C -0.750739  0.795958  0.513013   0.785131   -1.49844   -1.13485   
C  0.596395  0.452475  0.315933   3.04947     1.56112   -1.40926   
C  1.61016  -0.115439 -0.789969  -3.42057    -3.38948    0.947779  
C  1.87793  -1.43306  -0.558759  -1.28251     0.676634   1.28246   
C  2.25126  -2.53029  -1.4061     1.49471    -0.197088  -2.43687   
C  1.57104  -3.69753  -1.8549    -0.0630909   1.26052    1.53258   
C  2.14629  -4.55488  -2.76586   -0.130814   -0.072588   0.166725  
C  3.40807  -4.30156  -3.25149    0.222361    0.711945  -0.0285923 
N  4.0273   -5.20859  -4.17677    0.206223   -1.09258   -1.46338   
O  3.87011  -5.04671  -5.37803   -0.292905    0.766549   0.602319  
O  4.64786  -6.16625  -3.76663   -0.0209155   0.288007   0.877067  
C  4.05528  -3.10628  -2.90404    0.515306   -1.44971   -0.911081  
C  3.49069  -2.24237  -2.02606   -0.502276   -0.178358   0.140623  
C  1.52947   1.17691   1.06094   -1.12        1.30398    1.33788   
C  1.17054   2.2476    1.86877   -0.483646   -0.0460646  0.124302  
H -1.38544   5.0004    1.15946    0.312632    0.176331  -0.107952  
H -1.67686   5.62255   2.79606    0.246303   -0.347467   0.167852  
H -2.51976   4.15217   2.16433   -0.0963761   0.574001   0.195189  
H -0.587368  4.24229   4.68076   -0.0070624  -0.206184   0.023502  
H  0.788313  3.18899   4.28105   -0.625439    0.598353  -0.729363  
H  0.736437  4.92913   3.85301    0.849101    0.666809  -0.277203  
H -2.17812   1.94479   1.40092   -0.616322    0.50672    0.351447  
H -1.53382   0.184697  0.0714388  0.160752    0.136491  -0.198685  
H  1.68107   0.229814 -1.8028    -0.263746    0.552917   0.0016277 
H  1.83784  -1.78717   0.46384   -0.700314    0.156492   0.380419  
H  0.605888 -3.9796   -1.41939    0.369841    0.359718  -0.218602  
H  1.58066  -5.40941  -3.08106    0.00501083 -0.300939  -0.0951342 
H  5.02178  -2.96013  -3.35238    0.209738    0.329355   0.0122099 
H  3.99838  -1.32288  -1.79841    0.0526793   0.0957674  0.132993  
H  2.55919   0.937264  0.982047   0.683996   -0.0679414  0.00646059
H  1.9626    2.78084   2.38134   -0.221074    0.0768829 -0.0263777 
36
Energy=-232.324976468 Properties=species:S:1:pos:R:3:forces:R:3
C  5.36862   0.00646215  3.91412   0.564344   1.85574    0.341553 
N  4.41655   1.06666     3.56474  -0.522613   0.159264   0.514687 
C  4.3147    2.30589     4.33612   0.823599   0.20205   -0.605406 
C  3.49688   0.885892    2.5807   -0.988848   0.0444722 -1.03539  
C  3.84978   0.324264    1.33447  -0.722331  -0.229994   0.475981 
C  2.91257   0.00475852  0.390744 -0.981327   0.0865852 -1.12824  
C  1.55266   0.31424     0.5534   -1.31597    0.411716   1.09881  
C  0.316304  0.0010194  -0.170385  1.50889   -1.19475   -2.82207  
C  0.434934 -0.272373   -1.50173   1.85166    0.269686  -1.09511  
C -0.436914 -0.693792   -2.57148  -2.25589   -0.503603   0.915378 
C -0.277761 -1.18375    -3.89857   1.13506    0.967241   1.25807  
C -1.36668  -1.49746    -4.68065   0.273269  -0.0231349 -0.0126472
C -2.64079  -1.32677    -4.19116  -0.126593  -0.117501   0.641384 
N -3.78116  -1.62416    -5.0117   -0.996167  -0.823358  -1.17789  
O -4.13379  -2.78518    -5.15868   0.717237   0.14705    0.668625 
O -4.35212  -0.733773   -5.60469   0.397365   0.694495   0.456725 
C -2.82182  -0.944332   -2.85352  -1.07131   -0.147011  -1.17807  
C -1.75829  -0.654425   -2.06563  -0.0444703 -0.220071  -0.537089 
C  1.21894   1.02338     1.70935   1.47368    0.0497179  1.09342  
C  2.14706   1.31606     2.69967   0.230512  -0.254647  -0.341173 
H  6.1741    0.0243958   3.18396   0.194018  -0.280223  -0.261192 
H  4.98809  -1.0072      4.00838  -0.443346   0.278426  -0.036593 
H  5.83615   0.346617    4.85666  -0.270133  -0.478487  -0.190512 
H  5.26888   2.84388     4.21779  -0.0512352  0.0954071 -0.175685 
H  3.5109    3.00992     4.00887   0.649557  -0.99552    0.0968321
H  4.25016   2.1297      5.38463  -0.472888  -0.294529   0.927545 
H  4.8346    0.0442541   1.06146   0.843287  -0.05148    0.353924 
H  3.26051  -0.422937   -0.546195 -0.167276  -0.102087   0.156512 
H -0.638246 -0.177607    0.284569  0.240972   0.284125   0.707745 
H  1.38556  -0.0688621  -1.97879   0.719415   0.0273965  0.520264 
H  0.717675 -1.24297    -4.35284  -0.353598  -0.0521222  0.375817 
H -1.18656  -1.87865    -5.66643  -0.101862  -0.0207077 -0.300283 
H -3.84521  -0.868664   -2.53188  -0.1375     0.0498316  0.356395 
H -1.9267   -0.388762   -1.03796  -0.121738   0.0758586 -0.110996 
H  0.212952  1.31771     1.8685   -0.646142   0.210124   0.111409 
H  1.79527   1.83524     3.58349   0.168369  -0.119955  -0.0627245
36
Energy=-230.954002246 Properties=species:S:1:pos:R:3:forces:R:3
C  6.54428  -1.52862    0.624108   0.961442  -0.00271949 -1.59043    
N  5.99934  -0.70469   -0.460701   1.09704    0.155287    0.406306   
C  6.88022   0.11604   -1.291      0.184504   1.02316     1.5867     
C  4.66011  -0.621177  -0.675869  -1.27881    0.241655   -0.568619   
C  3.84116  -1.77107   -0.687917  -0.141315   0.600622    0.0519197  
C  2.47756  -1.69038   -0.759634  -0.728842  -0.0230754  -0.473274   
C  1.80959  -0.468012  -0.936329  -1.41239    0.746207    4.2777     
C  0.400236 -0.371405  -0.0974157  0.570906   0.744964   -3.6009     
C -0.306646  0.590107   0.563716   2.52976    1.28256     1.20036    
C -1.69524   0.920109   0.778181  -1.46043   -1.83283    -1.1733     
C -2.42091   1.92992    1.47118    1.90583   -0.645481    0.0546898  
C -3.79749   1.92921    1.50014    0.213381   0.208869    0.00188345 
C -4.50122   0.932875   0.864385   0.210527  -0.241355   -0.5777     
N -5.93618   0.910366   0.914628  -1.65613    0.588851    0.060076   
O -6.57764   1.69045    0.226214   0.989647  -0.00513941 -0.157079   
O -6.50573   0.163572   1.68167    0.742217  -0.524229    0.194634   
C -3.81312  -0.0130669  0.0897883 -1.54991    0.0732186   0.414592   
C -2.4593   -0.0103668  0.0339475 -0.435038   0.383646    0.198268   
C  2.62139   0.65709   -1.09637    0.589773  -0.357803    0.407313   
C  4.00394   0.602629  -0.980759  -0.175433  -0.645142   -0.32056    
H  6.42315  -2.5738     0.349931  -0.170402  -0.356309    0.203044   
H  6.15602  -1.37015    1.62677   -0.218927   0.381429   -0.213351   
H  7.63529  -1.35278    0.58608   -0.463369  -0.0216186   0.439284   
H  6.51364   1.15487   -1.27209    0.307002  -0.0717464   0.159706   
H  7.93063   0.143359  -0.910559  -0.886289  -0.259702   -0.255205   
H  6.86595  -0.140129  -2.32481    0.0286056 -0.765193   -0.718787   
H  4.19881  -2.76188   -0.573034   0.801834  -0.463983    0.154103   
H  1.9134   -2.61964   -0.766041  -0.044132   0.190187    0.269156   
H -0.15501  -1.05841   -0.705513  -0.715283  -0.712885    0.242144   
H  0.239728  1.27173    1.20369    0.985262   0.369975   -0.269744   
H -1.89295   2.6839     2.06577   -0.0836798 -0.314356   -0.381669   
H -4.29134   2.72425    2.02314   -0.246466   0.0897608   0.170009   
H -4.43277  -0.737406  -0.408077   0.10238   -0.26055    -0.262091   
H -1.96084  -0.731473  -0.587809  -0.104085  -0.035297    0.0554205  
H  2.17418   1.6024    -1.27063   -0.37111    0.66479     0.0162806  
H  4.55556   1.53022   -1.07945   -0.0780598 -0.205776   -0.000895667
36
Energy=-231.228114191 Properties=species:S:1:pos:R:3:forces:R:3
C  4.68157    4.41753   0.948824  -0.311487    1.38925    -0.964933 
N  3.67777    4.23765  -0.105522  -0.0480579   0.383961    0.220152 
C  3.1465     5.38817  -0.834949  -0.956305   -0.753243    0.234257 
C  3.15332    3.01081  -0.363645  -0.633382   -0.964306   -0.552331 
C  3.96979    1.86245  -0.451488  -0.634625   -0.0265972   0.078703 
C  3.44395    0.605029 -0.567334  -0.338627   -0.979239   -0.249029 
C  2.06567    0.382309 -0.71683   -2.36311    -1.35549     4.19116  
C  1.30423   -0.846455  0.153334   0.996908    0.725766   -4.3478   
C -0.0277132 -1.13246   0.226849  -1.21411     2.49162     0.399951 
C -0.852344  -2.31598   0.27489    1.69277    -1.82288     0.155542 
C -2.2461    -2.6014    0.325439   0.873357    1.47066     0.326027 
C -2.70898   -3.89622   0.396196  -0.171091    0.667433   -0.038048 
C -1.82104   -4.94608   0.434044   0.325105   -0.589114   -0.115046 
N -2.30859   -6.29141   0.557713   0.103645   -0.77204    -0.574996 
O -1.55347   -7.23579   0.37923    0.61121     0.604712    0.109579 
O -3.48848   -6.48405   0.760621  -0.545434    0.687249    0.280013 
C -0.448887  -4.69659   0.281554  -0.541298   -1.19226     0.252987 
C  0.0186757 -3.42829   0.188001  -0.481019   -0.498649   -0.0633146
C  1.26554    1.5238   -0.802088   0.72442     0.90267     0.140807 
C  1.77405    2.80565  -0.640678   0.405948   -0.265167   -0.388727 
H  5.63526    4.61026   0.463465   0.477776   -0.145068    0.0231044
H  4.79958    3.61592   1.67317   -0.469245   -0.0560579  -0.330543 
H  4.42197    5.37023   1.44647    0.0440972  -0.480468    0.209184 
H  2.79916    5.05621  -1.82644   -0.00851568 -0.177817    0.368233 
H  2.27166    5.87578  -0.339246   0.644064   -0.215575   -0.0676239
H  3.89772    6.10995  -1.05694    0.713495    0.554164    0.322277 
H  5.02586    1.87083  -0.365019   0.707357    0.606801    0.128455 
H  4.13592   -0.230965 -0.631593  -0.169878    0.00368277  0.262514 
H  1.97695   -1.67081   0.0193583  0.418573   -0.369351    0.483642 
H -0.714672  -0.311574  0.390973   0.140195    0.932333   -0.500189 
H -2.9773    -1.78796   0.391822   0.417512   -0.227657   -0.162438 
H -3.76954   -4.05237   0.414502  -0.22378    -0.228852    0.115079 
H  0.179591  -5.56924   0.282872   0.305002   -0.0727234  -0.0637811
H  1.0721    -3.26916   0.0464883 -0.0326272  -0.103762    0.0767549
H  0.221405   1.41877  -0.952843  -0.694586   -0.106268    0.0207439
H  1.07666    3.63413  -0.681873   0.235751   -0.0177168   0.0196338
36
Energy=-231.145776214 Properties=species:S:1:pos:R:3:forces:R:3
C -0.258826  -5.04531   2.29131  -1.10328    0.493362   0.842674 
N -0.211946  -3.68993   2.84817  -0.168748  -0.511262   0.409472 
C -0.93059   -3.35946   4.07819   0.358868   0.819385  -0.36758  
C  0.43557   -2.6871    2.19868   0.587068   1.15851   -0.326994 
C  1.70455   -2.8855    1.61268  -0.43872    0.594015  -0.0836415
C  2.30236   -1.93173   0.835502  0.545467   0.904021  -0.73204  
C  1.74584   -0.654674  0.659463 -2.88163    1.02825   -3.79382  
C  1.57966    0.185227 -0.802942  3.14475    0.1705     3.97052  
C  1.27398    1.51435  -0.838421 -0.014556  -2.08619    1.30169  
C  1.81892    2.51091  -1.69341   0.253853   0.611792  -2.43276  
C  3.188      2.71849  -2.02373  -0.850267  -0.725375   1.05129  
C  3.5663     3.67883  -2.93502   0.216657  -0.0301826  0.262319 
C  2.61714    4.47181  -3.537    -0.656225  -0.22835   -0.0959638
N  3.00738    5.49863  -4.46205   0.773366   0.745334  -1.43066  
O  2.96703    5.27643  -5.66327  -0.507068  -0.666401   0.572977 
O  3.43754    6.55546  -4.05157  -0.187481  -0.181688   0.885115 
C  1.25683    4.21767  -3.30621   0.839099   1.19859   -0.793542 
C  0.86979    3.26028  -2.42898   0.318319  -0.308056   0.686488 
C  0.574973  -0.391971  1.37398  -0.224623  -1.24895    0.831955 
C -0.0710967 -1.3605    2.13051   0.55975   -0.135215   0.19515  
H -0.30157   -5.74101   3.12584   0.265713  -0.21733    0.105162 
H  0.553752  -5.3268    1.62673  -0.0836709  0.451592   0.0998835
H -1.23877   -5.14796   1.78947   0.367608  -0.119496  -0.28184  
H -0.224435  -2.89621   4.78576  -0.017656   0.155187  -0.253844 
H -1.76938   -2.63301   3.94577   0.436855  -0.712084  -0.111758 
H -1.26996   -4.22964   4.59025  -0.483176  -0.751242  -0.038194 
H  2.25281   -3.79079   1.6644   -0.0148969 -0.819352   0.379606 
H  3.28139   -2.15593   0.419471 -0.219094   0.029377  -0.217285 
H  2.33694   -0.162789 -1.47783   0.0718237 -0.21209   -0.459585 
H  0.490678   1.87258  -0.182045  0.12172    0.132284   0.182563 
H  3.97591    2.17037  -1.49504  -0.512543   0.0423037 -0.263752 
H  4.61022    3.77921  -3.15787   0.246263   0.220078  -0.0866239
H  0.573642   4.85319  -3.84088  -0.389488  -0.0819248 -0.0403372
H -0.179204   3.07105  -2.29169  -0.148343  -0.0457094  0.12663  
H  0.129176   0.567796  1.31004  -0.353688   0.501038  -0.0625183
H -0.996814  -1.08329   2.62106   0.14797   -0.17472   -0.0307486
36
Energy=-232.638324436 Properties=species:S:1:pos:R:3:forces:R:3
C  1.06755   -2.02216    5.20321   0.0252855   -0.492359   -1.06448  
N  0.133329  -2.36393    4.12775  -0.733898    -0.642584    0.432921 
C -0.878406  -3.40615    4.30695   1.09462     -0.337696    1.73502  
C  0.158013  -1.75226    2.91446  -0.244033     0.718113   -1.12356  
C  0.32651   -0.355697   2.795     0.354676    -0.459339   -0.32471  
C  0.496712   0.253846   1.58234  -0.165633     0.101139   -0.158424 
C  0.40555   -0.45193    0.371907  1.60692      1.13405     1.09709  
C  0.875006   0.270191  -0.808384 -0.0227797   -0.367746   -1.69134  
C  1.92432    1.07819   -1.13604   0.381944     0.92784     2.88916  
C  2.3591     1.8138    -2.29805  -1.1184      -0.957488   -1.9231   
C  3.10937    3.00036   -2.53413  -0.651444    -0.705031    1.44085  
C  3.27048    3.50371   -3.80555   0.193323     0.040471    0.66413  
C  2.69013    2.86832   -4.87866   0.227863    -0.331807   -0.52147  
N  2.85055    3.40885   -6.1992   -0.0479988    0.699469   -0.488761 
O  3.50924    4.42318   -6.37577   0.158763    -0.184038    0.862953 
O  2.28409    2.87964   -7.13167  -0.398038    -0.794101    0.0494222
C  2.03427    1.64338   -4.68459   0.0860838    0.728308   -1.21581  
C  1.88812    1.12489   -3.44131   0.180911     0.371808   -0.254065 
C  0.0698199 -1.80373    0.473819  0.0363368    0.276169    0.445014 
C -0.0613781 -2.45029    1.69551   0.14815      0.70576     0.121518 
H  1.24789   -2.90831    5.80692  -0.244205    -0.0977846   0.150563 
H  0.749768  -1.20512    5.8456   -0.118637     0.116985   -0.0481877
H  2.04211   -1.80174    4.72958  -0.44139      0.272905    0.207725 
H -0.360145  -4.28814    4.71612  -0.13691     -0.00738082  0.212014 
H -1.67486   -3.13645    5.043     0.505271     0.123962   -0.551062 
H -1.31358   -3.76338    3.40275  -0.361244     0.372339   -0.591008 
H  0.4053     0.310071   3.61559   0.000830192 -0.0405372   0.98418  
H  0.618742   1.33402    1.56949   0.134353    -0.227278   -0.134245 
H  0.225293  -0.0380028 -1.60396  -0.243721     0.062227   -0.942227 
H  2.57069    1.41956   -0.337045 -0.0138328   -0.323226    0.912106 
H  3.5057     3.58278   -1.69481  -0.133616    -0.419478   -0.249773 
H  3.86009    4.39109   -3.92568   0.0254258    0.262665   -0.218957 
H  1.63956    1.18754   -5.57505  -0.105094    -0.298953   -0.0848402
H  1.40339    0.172599  -3.32629  -0.0520261   -0.0309014   0.0175066
H -0.050043  -2.37932   -0.408397 -0.0380887   -0.396412   -0.666969 
H -0.28449   -3.51073    1.68389   0.110236     0.199932    0.0308148
36
Energy=-231.256420629 Properties=species:S:1:pos:R:3:forces:R:3
C  1.8471     1.33312   -5.67256    0.46098     0.941068    0.73776  
N  1.27159    2.01147   -4.50814   -0.515281    0.760811   -0.450787 
C  0.862011   3.4161    -4.54842   -0.503979   -0.508434   -1.4835   
C  1.1306     1.38592   -3.30997   -0.324292   -0.628936    1.28711  
C  0.658058   0.0585635 -3.2212     0.500391    0.559139    0.496385 
C  0.646945  -0.630518  -2.03963    0.073108   -0.825631    1.74687  
C  1.00029   -0.0295785 -0.820775   3.19825     1.209       1.71604  
C  1.7559    -0.359003   0.575894  -4.06462    -2.38476    -0.742055 
C  0.875263  -0.367688   1.61785   -1.68185     1.05371    -0.455982 
C  0.793729  -1.01592    2.90258    2.24795    -0.952032    0.819846 
C -0.250921  -1.52913    3.72228    0.00914942  1.26656    -1.2907   
C  0.019762  -2.14777    4.92221   -0.430694    0.106522   -0.422828 
C  1.31828   -2.2683     5.35972    0.457626   -0.491851    0.0187574
N  1.59458   -2.89992    6.61927   -0.291135   -0.212421    0.8884   
O  0.739095  -3.58033    7.16618   -0.380113    0.21738    -0.796802 
O  2.66278   -2.71182    7.16148    0.686422    0.37845    -0.498451 
C  2.3697    -1.86387    4.52351    0.128006   -0.394729    1.41223  
C  2.11821   -1.27418    3.32979   -0.245573   -0.285552    0.369951 
C  1.30597    1.33211   -0.874092  -0.390193    0.643373   -1.85988  
C  1.36759    2.03715   -2.06862   -0.317097   -0.22205    -0.375564 
H  1.94218    2.05972   -6.47584   -0.230266   -0.00233041 -0.114321 
H  1.2965     0.467345  -6.03098   -0.108948   -0.00650225  0.199613 
H  2.88762    1.06462   -5.41194   -0.364986   -0.315204   -0.105842 
H  0.7621     3.68395   -5.61246   -0.200237   -0.0735226   0.171722 
H -0.124661   3.63593   -4.07198    0.812429   -0.535608   -0.114018 
H  1.60699    4.08573   -4.18624    0.631319    0.466725    0.696325 
H  0.348657  -0.523413  -4.05089   -0.11415     0.044458   -0.859378 
H  0.266602  -1.64889   -2.04911    0.277516    0.021744    0.0878676
H  2.61395   -0.997682   0.652659   0.266629   -0.0203616  -0.645924 
H  0.0199758  0.294421   1.5649    -0.509563   -0.0297415  -0.920143 
H -1.30009   -1.3675     3.45049    0.507968   -0.106073   -0.101442 
H -0.805437  -2.53037    5.4898    -0.0760213  -0.0757141   0.3245   
H  3.35749   -2.02434    4.91724    0.310749    0.0130416  -0.112518 
H  2.94376   -0.997938   2.69956    0.0598783   0.121236    0.0504439
H  1.5439     1.84867    0.0206328  0.178241    0.414476    0.518628 
H  1.6517     3.08201   -2.02386   -0.0576152  -0.146243   -0.192328 
36
Energy=-231.852286511 Properties=species:S:1:pos:R:3:forces:R:3
C  6.46204  -2.20062   -1.01815    0.81077   -0.115628   1.51287    
N  5.85667  -1.55507    0.151084   0.0638051  0.222051   0.312307   
C  6.52541  -1.45744    1.44946    1.62318   -0.63533   -1.27115    
C  4.59434  -1.05486    0.0951559 -1.39732    0.7981     0.138595   
C  4.14859  -0.297513  -1.00974   -0.369058  -0.58863    0.643054   
C  2.84353   0.0889817 -1.14582   -1.91861    0.664894   0.119239   
C  1.8864   -0.146163  -0.145722  -0.997261  -2.43459    1.82385    
C  0.362968 -0.281246   0.0982041  0.710507   3.73577   -3.16682    
C -0.242273  0.939578   0.0307117  0.819419  -1.27657    0.147688   
C -1.63099   1.18661   -0.118646  -2.07372   -0.042331   0.738462   
C -2.58655   0.297933  -0.687611   1.31752    0.236472  -0.011407   
C -3.92176   0.628174  -0.750696   0.215347  -0.294152  -0.191549   
C -4.35633   1.8424    -0.272243   0.324984   0.0949153  0.244203   
N -5.74895   2.17634   -0.379423  -1.48831    1.09275   -0.177507   
O -6.18149   2.76463   -1.35959    1.06498   -0.434385  -0.0297676  
O -6.48198   1.92417    0.553049   0.47991   -0.498861   0.483413   
C -3.45204   2.68994    0.385199  -1.655      0.160103  -0.513296   
C -2.13917   2.36697    0.474612   0.599683  -0.515431  -0.39773    
C  2.35698  -0.74445    1.02521    2.17449   -0.418051  -0.285926   
C  3.66625  -1.18523    1.1642     0.204281   0.247761  -0.3798     
H  7.4652   -1.79647   -1.13033    0.216614   0.21073   -0.324023   
H  5.92931  -2.11382   -1.96147   -0.268218   0.131084   0.497206   
H  6.61531  -3.26037   -0.742278  -0.245765   0.0710878 -0.395004   
H  7.37628  -2.15663    1.4168     0.0267155  0.229015  -0.0204575  
H  6.95167  -0.449431   1.67543   -0.545868  -0.492648  -0.353823   
H  5.9409   -1.80594    2.2689    -0.666639   0.0325144  0.4068     
H  4.75429  -0.0340019 -1.8383     0.829183  -0.082038  -0.319855   
H  2.57537   0.672209  -2.02318   -0.146562  -0.228751   0.0238061  
H -0.258116 -1.14538   -0.0343989  0.59256   -0.461545   0.15929    
H  0.369227  1.8187     0.191729   0.019206  -0.0148608 -0.206941   
H -2.26312  -0.635284  -1.16221   -0.0302084  0.420882   0.364625   
H -4.59874  -0.0871799 -1.17433   -0.294014  -0.0399007 -0.179033   
H -3.87245   3.60372    0.76568    0.191913   0.237233   0.250211   
H -1.47485   3.02365    1.00612    0.175758   0.0890794  0.000511512
H  1.68787  -0.912895   1.83013   -0.4017    -0.157044   0.557249   
H  3.93797  -1.67533    2.09178    0.0374312  0.0563102 -0.199301   
36
Energy=-231.686112759 Properties=species:S:1:pos:R:3:forces:R:3
C -2.53887   -4.24632   1.44757    0.806965   0.476782  -1.41651  
N -1.1115    -3.98851   1.6585    -0.324783  -1.4326     1.5245   
C -0.385472  -4.87154   2.57041    0.841775   0.883289  -0.104359 
C -0.451372  -2.91811   1.14345    0.758136   0.956152  -0.47448  
C -0.620179  -2.52388  -0.2016     0.125936   0.359834   0.85431  
C -0.0763112 -1.36911  -0.693306   1.09373    1.62676   -0.580834 
C  0.774428  -0.557724  0.0744719  0.129029   1.34218    2.88663  
C  1.31706    0.890049  0.208045   0.413842  -0.662762  -4.73149  
C  2.24754    1.14119  -0.757579   0.17091   -1.52005   -0.902222 
C  2.82548    2.32104  -1.34787   -0.273232   2.28211    1.15349  
C  3.1551     2.73592  -2.66916   -0.165833  -1.63035    0.788074 
C  3.66139    3.99169  -2.91922   -0.070004  -0.561959  -0.232001 
C  3.87257    4.87039  -1.88221   -0.248334   0.446859   0.131763 
N  4.41647    6.17071  -2.15632    0.770717   0.57539   -0.207305 
O  5.02305    6.38502  -3.19558   -0.444172  -0.874133  -0.111148 
O  4.31315    7.04243  -1.31975   -0.467801  -0.104886   0.715132 
C  3.45987    4.52305  -0.587094   0.743312   1.25362   -0.417563 
C  2.93897    3.29877  -0.33071    0.06844    0.184859  -0.413087 
C  1.08371   -1.02942   1.3521    -1.09295   -1.87792    0.261811 
C  0.506134  -2.17388   1.88541   -0.193683  -0.309864  -0.334977 
H -3.11087   -3.32506   1.5272    -0.0413244  0.190883   0.298157 
H -2.97894   -5.00244   2.09241    0.448758   0.0722337 -0.0141071
H -2.61745   -4.5347    0.382982  -0.434963  -0.345014   0.310659 
H  0.562497  -5.17014   2.09491   -0.0285891  0.287025   0.047281 
H -0.116106  -4.40545   3.54972   -0.429177  -0.278464  -0.523543 
H -0.894197  -5.79443   2.72552   -0.731136  -0.38667    0.230999 
H -1.22467   -3.03714  -0.904432  -0.54406   -0.685324  -0.0759673
H -0.247867  -1.13252  -1.74041   -0.0827366  0.192425   0.175633 
H  0.845374   1.73643   0.667613  -0.538735  -0.415748   0.402563 
H  2.75165    0.29556  -1.20867   -0.553709  -0.701306  -0.22337  
H  3.08828    2.03088  -3.50534   -0.193828   0.233772   0.452426 
H  3.87554    4.25584  -3.93601    0.197425   0.216939  -0.176068 
H  3.62256    5.27524   0.16407   -0.0980781  0.0534256  0.309506 
H  2.60832    3.07021   0.666025   0.104565  -0.0677653  0.100704 
H  1.751     -0.478091  1.96425    0.420044   0.321348   0.468719 
H  0.771455  -2.44727   2.89995   -0.13645   -0.101073  -0.173328 
36
Energy=-233.081715457 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8862    1.48871    -0.360467   1.25807    -0.210227  -0.0811956 
N  5.99018   1.04705     0.655029   1.79974     2.12       0.680502  
C  6.61094   0.458546    1.78878    0.022338   -0.797274   0.780255  
C  4.68505   0.754841    0.377726  -1.71225    -1.4742    -0.153954  
C  3.62914   1.56847     0.798719   0.295199   -0.0765209  0.0295347 
C  2.32645   1.20318     0.576611  -0.784136   -0.478974  -0.0655822 
C  1.9595   -0.00508676 -0.0495927 -0.142762    0.712729   0.56095   
C  0.580697 -0.460675   -0.187429   0.284114   -0.0899434 -0.298241  
C -0.539514  0.296799   -0.22654    0.112985   -1.17626   -0.256651  
C -1.88629  -0.246483   -0.378487   0.00431815  0.309144  -0.0951987 
C -2.23364  -1.57737    -0.130512  -0.730541    0.212628  -0.0185672 
C -3.53718  -2.03013    -0.265458  -0.222783    0.680074   0.0529956 
C -4.53219  -1.11168    -0.637597   0.112055   -0.153308  -0.0543759 
N -5.89717  -1.5597     -0.713345  -0.658659    0.212155  -0.304796  
O -6.10274  -2.75448    -0.622986   0.216793   -0.155751   0.110136  
O -6.80667  -0.752291   -0.882443   0.977637   -0.0750903  0.129106  
C -4.19568   0.217986   -0.937084  -1.32183    -0.544987  -0.284521  
C -2.91034   0.622625   -0.805464   1.1314      0.890399   0.0827985 
C  3.00979  -0.826571   -0.424937   0.146979   -0.112342  -0.0412165 
C  4.32193  -0.494312   -0.17944   -0.0207811   1.08011   -0.546044  
H  6.842     0.869099   -1.23524   -0.0120366  -0.461201  -0.787035  
H  7.96856   1.54031    -0.0649466 -1.02917    -0.416951   0.226363  
H  6.6581    2.48515    -0.623567  -0.48309     1.32958   -0.621232  
H  6.66508  -0.585112    1.5467     0.593694   -1.3074     0.374385  
H  7.63399   0.810347    2.05342   -0.943946    0.152779  -0.434455  
H  5.95349   0.523761    2.65606    0.0620696   0.285722   0.197439  
H  3.82217   2.48026     1.33804    0.177068    0.133077  -0.0570451 
H  1.52777   1.80561     0.969822  -0.102388    0.300729   0.00856346
H  0.567272 -1.54964    -0.343833  -0.441823    0.514923   0.193734  
H -0.472501  1.36378    -0.272672   0.0953573   0.33554    0.222642  
H -1.51725  -2.24857     0.256279   0.69796    -0.549753   0.150254  
H -3.82164  -3.0507     -0.0359769  0.101983    0.179038  -0.0623973 
H -4.98845   0.866272   -1.3209     0.322395   -0.141394   0.321304  
H -2.63725   1.66779    -1.00711   -0.200187   -0.502008   0.0146948 
H  2.80734  -1.74953    -0.925859  -0.140129   -0.445501  -0.13079   
H  5.06226  -1.13936    -0.598324   0.534374   -0.27955    0.15764   
36
Energy=-231.656178845 Properties=species:S:1:pos:R:3:forces:R:3
C  5.48556   3.51561    1.88477   -1.53559    0.484085   0.117669  
N  5.39859   2.12655    1.57945   -0.212323  -0.299063   0.998135  
C  6.55538   1.52563    1.00933    1.01351    0.060826   0.0280613 
C  4.2091    1.49964    1.33914   -1.92109   -1.04787   -1.39622   
C  3.63109   0.613352   2.2527     0.176801   0.388469  -0.290533  
C  2.47903  -0.0633946  1.94524   -1.57713   -1.2789    -1.01082   
C  1.82187   0.0551865  0.703958  -0.435468   0.38835   -2.57301   
C  0.76682  -0.621857  -0.245419   0.0836947 -1.08202    3.66982   
C -0.427433 -0.1801    -0.702346   0.934227  -0.707606  -0.320951  
C -1.52646  -1.03681   -1.14453    0.123533  -0.0490572 -0.276433  
C -1.42161  -2.42355   -1.28358   -0.827928  -0.0175228  0.0641972 
C -2.51483  -3.21005   -1.61332   -0.573074   0.517824   0.374618  
C -3.76225  -2.58835   -1.78518    0.607108  -0.36798    0.0973513 
N -4.90431  -3.41677   -2.06671   -0.876018  -0.542672   0.157881  
O -5.63451  -3.0723    -2.97559    0.145985   0.337606  -0.0600829 
O -5.13539  -4.41211   -1.38582    0.856467   0.791147  -0.282028  
C -3.8785   -1.19208   -1.69664   -1.14857   -1.02731   -0.666246  
C -2.7872   -0.454158  -1.38409    1.02313    1.20413    0.292203  
C  2.42399   0.901633  -0.212453   0.9199     0.933752   0.225804  
C  3.59854   1.56223    0.0639995 -0.124624   0.635774   0.98509   
H  6.08799   3.72611    2.74726    0.495517  -0.102005   0.57176   
H  4.49789   4.02122    2.05897    0.506069  -0.939449  -0.00733466
H  5.87703   4.02787    1.04902    0.858703   0.922958  -1.13839   
H  7.24366   1.59167    1.82949    1.191     -0.409157   0.380969  
H  6.5193    0.466525   0.666639  -0.607606   0.942367   0.31765   
H  6.97091   2.16129    0.227057   0.0675665 -0.06723   -0.606684  
H  4.10286   0.420072   3.20115    0.0187139  0.166763   0.112593  
H  2.08856  -0.793344   2.63089   -0.128066  -0.0726579  0.374308  
H  1.0236   -1.69029   -0.190571  -0.647975   0.18451   -0.230489  
H -0.571989  0.854929  -0.932311  -0.187781   0.532769   0.647421  
H -0.516771 -2.91264   -1.04821    0.833382  -0.325178  -0.0453888 
H -2.4504   -4.2899    -1.68323    0.0640319  0.205983  -0.00556706
H -4.84823  -0.748768  -1.9399     0.374072  -0.0848175  0.287002  
H -2.86945   0.636857  -1.28151   -0.0355376 -0.52596   -0.102977  
H  1.96892   1.05797   -1.16756   -0.0408612  0.0603232 -0.403499  
H  3.92806   2.27103   -0.663097   0.586221   0.188807  -0.28589   
36
Energy=-232.594072204 Properties=species:S:1:pos:R:3:forces:R:3
C  1.71098   -2.20869    5.38337  -0.0105333  -0.424665   0.931954 
N  1.02603   -1.09506    4.81783   0.40345    -0.229385   2.14725  
C -0.144915  -0.690595   5.51687  -0.492772    0.604645   0.406226 
C  1.10743   -0.803297   3.48595  -0.822684    0.121953  -2.34951  
C  1.81337    0.302291   3.00273  -0.199886   -0.308445   0.32102  
C  1.80553    0.614571   1.66774  -0.352284    0.156642  -1.47277  
C  1.07832   -0.117823   0.707813  0.0235642  -0.13416    0.408389 
C  0.906213   0.0945423 -0.737635  0.813537    0.801722  -0.601886 
C  1.91097    0.336568  -1.6106   -0.835267   -1.0707     0.177634 
C  1.83519    0.602043  -3.05526  -0.854379    0.685394  -0.389759 
C  1.12665   -0.166028  -3.98339   0.0800417   0.726687  -0.0226462
C  0.940133   0.255656  -5.29099   0.142906    0.940666  -0.0184417
C  1.4602     1.50216   -5.67549  -0.292852   -0.700943   0.315328 
N  1.20974    1.96194   -7.01554  -0.485446    0.649339  -0.954018 
O  2.17152    2.28271   -7.68636   0.197357   -0.0521839  0.338021 
O  0.0605137  2.05039   -7.43881   0.732272   -0.496371   0.888871 
C  2.21525    2.26643   -4.77177   0.00312129  0.189597  -1.7859   
C  2.38695    1.81816   -3.50578   0.506961   -0.294403   1.50205  
C  0.346198  -1.18583    1.19994  -0.122422   -0.124219   0.4322   
C  0.313012  -1.49404    2.54019   1.14006    -0.0380588  0.234099 
H  1.29191   -3.14478    5.06837  -0.265539   -0.957203  -0.236638 
H  1.74795   -2.24141    6.50545  -0.470337    0.494021  -0.843986 
H  2.72904   -2.1687     5.1075    1.2693     -0.0491523 -0.633524 
H -0.0630609  0.378838   5.49774  -0.659233    1.01385    0.0994116
H -1.15487   -0.97146    5.14064   0.593704   -0.259083  -0.0360122
H -0.0407103 -0.973066   6.56474  -0.214939   -0.202193  -0.112407 
H  2.34651    0.94925    3.67851   0.126135   -0.0895678  0.152596 
H  2.29497    1.50801    1.32477   0.310081    0.165609  -0.0313766
H -0.152502   0.0893761 -1.03695   0.620924    0.168664  -0.111699 
H  2.92659    0.137373  -1.33876   0.446959    0.421516   0.673879 
H  0.637587  -1.04929   -3.6768   -0.203063   -0.856872   0.337803 
H  0.357634  -0.315048  -6.00522   0.11767     0.0305575  0.184008 
H  2.68436    3.17919   -5.14977  -0.291146   -0.237223   0.304522 
H  2.94989    2.41988   -2.77871  -0.263009   -0.253091  -0.400356 
H -0.212209  -1.80045    0.526005 -0.289086   -0.182174  -0.302025 
H -0.192975  -2.3949     2.80866  -0.403166   -0.21077    0.447677 
36
Energy=-232.55522002 Properties=species:S:1:pos:R:3:forces:R:3
C -4.42499   0.706464  1.72966    0.7342    -1.73151    0.733703 
N -3.38591   1.44227   1.08999   -1.34204    0.370843   1.26949  
C -3.8604    2.53283   0.312187   0.333178   0.658446  -0.426905 
C -2.16341   0.899476  0.813373   1.68001   -0.85763   -1.52311  
C -1.0103    1.24971   1.52179   -0.32257   -0.0263223  0.0719427
C  0.215252  0.749758  1.16425    0.448891  -0.151706  -0.46504  
C  0.407285 -0.109532  0.0635922  0.686346   1.63447    0.883001 
C  1.76746  -0.427484 -0.378665  -0.112742  -1.36036   -0.10016  
C  2.96967  -0.192444  0.19546   -0.973061  -1.08968    0.167213 
C  4.28734  -0.732179 -0.171952   0.255612   0.211549  -1.28406  
C  4.57213  -2.08067  -0.404003   0.232964   0.613539  -0.376308 
C  5.78552  -2.49086  -0.934897   0.550141   0.773045  -0.398086 
C  6.73749  -1.51382  -1.26843   -0.498154  -0.144019   0.70296  
N  7.97662  -1.92622  -1.87195    1.45723   -0.418362  -0.237651 
O  7.94343  -2.23798  -3.04652   -0.404655   0.0901386  0.153601 
O  9.01168  -1.9748   -1.21318   -1.24367    0.355477  -0.068713 
C  6.48916  -0.15858  -0.999001   1.5971    -0.765737  -0.328898 
C  5.29731   0.20478  -0.46925   -1.24399    0.737057   0.73314  
C -0.733013 -0.417572 -0.660055   0.149958  -0.17855   -0.125368 
C -1.96566   0.101692 -0.338631   0.0651025 -0.35371    1.1754   
H -4.88019   1.23272   2.54634   -0.185511   0.549506   0.466302 
H -4.1124   -0.293646  2.13408    0.290668   0.888896  -0.238532 
H -5.16222   0.460423  1.01545   -1.34746   -0.231401  -0.929954 
H -3.05482   2.73798  -0.365826   0.294187   0.409539  -0.77293  
H -4.79512   2.4108   -0.280994   0.398755  -0.31677    0.53005  
H -3.93299   3.41102   0.954198  -0.479134   0.261675   0.0648114
H -1.06139   1.94843   2.33951   -0.196854  -0.010841   0.1605   
H  1.09937   1.08539   1.67523    0.0507313  0.0539224  0.284216 
H  1.64546  -1.08037  -1.25579    0.825334   0.380559   0.0527185
H  3.03091   0.276501  1.15536   -0.209895   0.690217   0.260058 
H  3.82489  -2.81197  -0.261971  -0.666747  -0.561738   0.347451 
H  5.99843  -3.53066  -1.1554    -0.122837   0.159287   0.121376 
H  7.30142   0.550597 -1.18166   -0.46842   -0.140343  -0.0538106
H  5.07704   1.26482  -0.281082   0.168697  -0.500391  -0.111504 
H -0.666766 -1.08231  -1.49521    0.104725  -0.223758  -0.453016 
H -2.79892  -0.275674 -0.889014  -0.506094   0.224665  -0.283891 
36
Energy=-231.203215153 Properties=species:S:1:pos:R:3:forces:R:3
C -1.99385    4.83286   1.06907   -1.07187    -0.843665  -0.425535 
N -1.02886    4.05424   1.77097   -0.918165   -0.276918   1.46562  
C -0.0934771  4.77064   2.56827    0.147464    0.875687   0.449244 
C -0.645636   2.80888   1.36125    1.42999    -1.70526   -1.20424  
C -1.0234     1.64712   2.04081   -0.0488621   0.32153   -0.353562 
C -0.552831   0.419291  1.6525     1.34487    -1.73396   -0.450392 
C  0.349885   0.240838  0.584816   3.36588     0.669531  -1.7755   
C  1.55063   -0.716517  0.0698139 -3.91589    -1.46874    2.56318  
C  2.13075   -1.06572  -1.10138   -0.300692    0.0877825  1.23827  
C  2.72301   -2.37498  -1.36054    0.608471    0.378056   0.140005 
C  2.48165   -3.51524  -0.589223   0.242806   -0.403739  -0.557487 
C  3.04631   -4.74239  -0.901797   0.178908    0.246433  -0.676087 
C  3.8613    -4.83606  -2.04158   -0.00636424 -0.110888   0.79705  
N  4.40437   -6.12052  -2.39533    0.230988   -0.716348   0.0651409
O  4.59525   -6.33242  -3.5771     0.0532826   0.311121  -0.202758 
O  4.63468   -6.96628  -1.53547   -0.429354    1.01435   -0.145205 
C  4.15402   -3.69264  -2.80173    0.620599   -1.38165   -0.274464 
C  3.59407   -2.50808  -2.46048   -0.437047    1.3807    -0.0972557
C  0.753898   1.40044  -0.0562248 -0.699578    1.46196   -0.0514856
C  0.320711   2.64433   0.340579  -1.23368     0.0393587 -0.127467 
H -2.26262    5.73766   1.57918    0.0840502   0.328632   0.46262  
H -2.95701    4.30407   0.836299   0.743866   -0.081157   0.624094 
H -1.60885    5.06833   0.11488    0.502513    0.784544  -1.51493  
H -0.752988   5.36394   3.17142    0.00878546  0.694999   0.999114 
H  0.59267    4.21212   3.2448    -0.69546    -0.0516293 -0.877343 
H  0.469446   5.48229   1.96382    0.642252    0.0690063 -0.141249 
H -1.66316    1.70219   2.90518   -0.190709    0.080146  -0.0424763
H -0.797068  -0.453906  2.22982   -0.273584   -0.22671    0.207648 
H  1.54378   -1.37712   0.949614   0.768456   -0.657985  -0.661286 
H  2.29783   -0.334165 -1.86426   -0.399082    0.113903  -0.520047 
H  1.78438   -3.48174   0.201993  -0.453902    0.162993   0.7593   
H  2.83182   -5.63958  -0.332443   0.0512421   0.203638  -0.0479109
H  4.87475   -3.79835  -3.61747   -0.426467    0.0994735  0.187223 
H  3.78985   -1.61077  -3.06388    0.0305605  -0.46656    0.282224 
H  1.42069    1.33973  -0.89017    0.216019    0.145489  -0.189622 
H  0.603397   3.46641  -0.279034   0.229707    0.655873   0.0955697
36
Energy=-232.176103564 Properties=species:S:1:pos:R:3:forces:R:3
C  6.25849   1.03298   -2.70331    0.145208  -0.30891   -1.46339  
N  5.80597  -0.0131435 -1.84885    2.11858    1.05126    0.181827 
C  6.45989  -1.2623    -2.01929    0.0610966 -0.976873  -0.061933 
C  4.56564   0.0217664 -1.27788   -2.20904   -0.926412   0.335802 
C  4.37502   0.260986   0.0861688  0.195243  -0.180448  -0.460575 
C  3.12327   0.206124   0.642834  -1.82426   -0.381683   0.442319 
C  1.96506  -0.118164  -0.0920722 -0.149903  -0.127797  -1.11833  
C  0.512311 -0.334995   0.199506   0.491686   0.688374   2.08856  
C -0.354875  0.628499   0.586593   0.735004  -1.49359    0.160258 
C -1.63275   0.371437   1.25021   -1.0388    -0.0421486 -0.725893 
C -1.84702  -0.441835   2.36648   -0.27892    0.469227  -0.350563 
C -3.11351  -0.638951   2.89522   -0.646954   0.705606  -0.365463 
C -4.20029   0.0218956  2.29999    0.679218  -0.599504  -0.214419 
N -5.50877  -0.136523   2.87671   -1.31826   -0.538897   0.443288 
O -5.95476   0.80711    3.50006    0.341153   0.149466  -0.240778 
O -6.1279   -1.19005    2.75644    1.08362    0.658618  -0.2184   
C -4.0125    0.804755   1.14986   -1.54752   -0.390686   0.759938 
C -2.76297   0.965978   0.654019   1.12713    0.527179  -0.616729 
C  2.16727  -0.396712  -1.43384    0.741889   0.0360867 -0.407452 
C  3.4194   -0.381387  -2.00333    0.445656   1.08182    0.227488 
H  5.46306   1.69272   -2.99165   -0.524948   0.364378  -0.0448468
H  6.74911   0.695493  -3.65562   -0.618602  -0.248982   0.520973 
H  7.01724   1.58658   -2.22169    0.951342   0.993697   0.772273 
H  5.87581  -1.76477   -2.76569   -0.057546  -1.11007   -0.940131 
H  7.52055  -1.2433    -2.35855   -0.793916   0.455763   0.48263  
H  6.36325  -1.86638   -1.11684    0.278227   0.0718742  0.208447 
H  5.21547   0.456955   0.730146   0.131666   0.129728  -0.0558819
H  3.00485   0.322411   1.70485    0.0418176  0.249123   0.290352 
H  0.261908 -1.40597    0.227976  -0.099206   0.591552   0.242775 
H -0.161582  1.65629    0.360007   0.33495    0.360211   0.193568 
H -1.02683  -0.852799   2.88777    0.784242  -0.493394   0.230383 
H -3.2826   -1.23535    3.78452    0.137839   0.0523901 -0.191637 
H -4.90357   1.21359    0.66517    0.439991   0.0426053  0.1805   
H -2.59658   1.60039   -0.227707  -0.174741  -0.366337   0.389131 
H  1.33075  -0.628711  -2.05848   -0.344803  -0.188879  -0.215886 
H  3.4616   -0.505722  -3.06276    0.361863  -0.304353  -0.458201 
36
Energy=-231.022738332 Properties=species:S:1:pos:R:3:forces:R:3
C  3.79742   1.40677   -5.24159   -0.216075  -0.77826   -1.28076  
N  4.01365   0.760304  -3.99077    0.914283  -0.0431426 -1.27882  
C  4.91619  -0.339157  -4.01005    0.895249  -0.351946   0.223009 
C  3.0696    0.787045  -3.00401   -1.79438   -0.973169   1.46312  
C  3.22546   1.54225   -1.83801   -0.0331719  0.202273  -0.595138 
C  2.29807   1.48143   -0.830037  -0.592778  -0.403635   0.612024 
C  1.16063   0.650308  -0.876591   3.17986   -2.07176    2.31643  
C  0.591917  0.125619   0.484986  -1.73467    1.91851   -0.963932 
C  0.807828 -0.515784   1.65638    1.55515   -0.130954  -0.109494 
C -0.028017 -0.822448   2.84787   -1.73277    1.532     -1.57252  
C  0.238712 -1.31575    4.12807   -0.0497514  0.408605  -0.602339 
C -0.738388 -1.36604    5.1105    -0.642732   0.689657  -0.384716 
C -2.02127  -0.881847   4.80743    0.739364  -0.260815   0.200269 
N -3.01333  -0.879537   5.84938   -0.7022     0.377808   0.839468 
O -4.09211  -1.37947    5.59596    0.108073  -0.0293619 -0.367754 
O -2.77402  -0.360674   6.93622    0.512005  -0.429394  -1.02581  
C -2.3217   -0.426704   3.51379   -1.29404   -0.410456   1.12155  
C -1.34557  -0.402445   2.57585   -0.0438024  0.0448561 -0.580588 
C  1.03534  -0.127759  -2.01578   -0.377414  -0.0651694  0.0338398
C  1.97293  -0.107204  -3.0222    -0.155719   1.51153   -0.269642 
H  2.7574    1.59733   -5.42365   -0.713296   0.195958  -0.0803141
H  4.17872   0.852888  -6.14121   -0.370075  -0.0756915  0.856992 
H  4.33197   2.31644   -5.27138    0.561567   1.45544    0.0590028
H  5.58533  -0.0919621 -3.20886    0.867446  -0.543664   0.773697 
H  4.54825  -1.37831   -3.85124   -0.284458   0.603797  -0.230874 
H  5.51611  -0.286154  -4.91887   -0.173024  -0.253551  -0.0276158
H  4.0976    2.1579    -1.69718    0.0759494  0.14013   -0.1762   
H  2.47032   2.0137     0.0878026  0.116335   0.210911   0.167201 
H -0.331403  0.686256   0.276038  -0.880796  -0.728131   1.15794  
H  1.78374  -0.876601   1.90634    0.961424  -0.29641   -0.622673 
H  1.22395  -1.57762    4.40022    0.903505  -0.42343    0.09881  
H -0.52919  -1.70931    6.11724    0.0612433  0.0267258 -0.243281 
H -3.36     -0.157224   3.30075    0.433221   0.0963415  0.0604994
H -1.55817  -0.0204967  1.56762   -0.0682147 -0.293155   0.707456 
H  0.18497  -0.766144  -2.13019   -0.291327  -0.459641   0.112283 
H  1.73647  -0.6607    -3.90388    0.266028  -0.392811  -0.391118 
36
Energy=-230.308524405 Properties=species:S:1:pos:R:3:forces:R:3
C -3.71668    2.76071  -1.77346    -0.302196  -0.0583493   1.48821   
N -2.94207    1.63325  -2.17149    -1.54264    1.76223    -1.09975   
C -3.70245    0.526137 -2.63384    -0.122898  -1.04581    -0.126251  
C -1.67346    1.43729  -1.7047      1.59842   -1.29532     1.29178   
C -0.543272   1.6189   -2.50712    -0.375792   0.228036    0.321092  
C  0.710871   1.33279  -2.03275     1.78607   -1.04817     0.788847  
C  0.949291   0.816928 -0.74289    -0.927544  -3.67487     2.3042    
C  1.96765   -0.237038 -0.00988801  1.80281    3.14048    -2.90481   
C  2.27441   -0.797475  1.18258    -1.23391    0.946403    0.596534  
C  3.577     -1.12348   1.80899     0.720305  -0.712534   -2.34564   
C  4.09273   -1.00471   3.10255    -0.425056  -0.319991   -0.631018  
C  5.37435   -1.42762   3.4204      0.22862   -0.710548   -0.816049  
C  6.15782   -2.01308   2.41268    -0.625236   0.327674    0.480955  
N  7.46231   -2.50829   2.76319     1.09464   -0.86471     0.226119  
O  8.42536   -1.93676   2.29012    -0.325841   0.186808   -0.172622  
O  7.57915   -3.49119   3.48981    -0.775716   0.910582   -0.43645   
C  5.67567   -2.09793   1.0969      1.77212   -0.266085    0.429644  
C  4.42323   -1.66436   0.820208   -0.460979   0.172902   -0.546348  
C -0.17853    0.598387  0.0311193  -1.49254    0.724008   -0.0603014 
C -1.44741    0.845856 -0.439086   -0.0361956  1.30807    -0.141257  
H -3.11373    3.62718  -1.58163     0.470566   0.363959   -0.00103102
H -4.34137    2.60133  -0.853762    0.432809  -0.16517    -0.0621261 
H -4.43121    2.98718  -2.51663    -0.642677   0.366383   -1.14      
H -3.39008   -0.290306 -2.01207    -0.234435  -1.13133     0.396093  
H -4.81308    0.596056 -2.58853     0.944391   0.400529    0.0354218 
H -3.38177    0.264741 -3.64256    -0.27396    0.00643372 -0.405916  
H -0.643313   1.95293  -3.52589    -0.0842057  0.19024    -0.0225436 
H  1.56046    1.41073  -2.68662     0.20445    0.155828   -0.31764   
H  2.70803   -0.107187 -0.813307    1.14852   -0.615055    0.851715  
H  1.49993   -1.09233   1.85956    -0.85075    0.600325    0.503417  
H  3.47556   -0.670054  3.89024    -0.564395   0.545908    0.611251  
H  5.76675   -1.37613   4.4296     -0.189375   0.0770274  -0.1717    
H  6.36193   -2.46698   0.329489   -0.393327  -0.0375588   0.244368  
H  4.02118   -1.75221  -0.198734    0.371494   0.00031232  0.559844  
H -0.0724443  0.229337  1.02927    -0.0358555 -0.193488    0.275677  
H -2.24344    0.746312  0.265234   -0.659686  -0.27515    -0.00372008
36
Energy=-230.300013574 Properties=species:S:1:pos:R:3:forces:R:3
C -0.725783 -5.34328  -1.67491    1.54507   -0.426357   1.22689   
N -1.28281  -4.06783  -1.3696    -0.832901  -1.98437    0.198335  
C -2.37135  -3.71331  -2.21119   -0.58344    0.673032  -0.215792  
C -0.577148 -3.08943  -0.72895    1.15578    2.08999    0.0265276 
C -0.831909 -2.72779   0.597133   0.267417  -0.324226  -0.323574  
C -0.162734 -1.68488   1.18392    0.783163   2.04011    0.50647   
C  0.787187 -0.896617  0.503491   0.569979   2.6437    -3.2651    
C  1.32167   0.645612  0.443704  -0.793468  -1.90491    4.13646   
C  2.29607   1.40842  -0.102959   0.5478    -0.370474  -1.33186   
C  3.08287   2.58258   0.359926  -2.29566   -0.0940758  1.78459   
C  3.99402   3.45136  -0.247042  -0.665562  -0.316833   0.193001  
C  4.48089   4.57331   0.406117  -0.554304   0.0788547  0.88849   
C  4.01955   4.84829   1.70367    0.399264  -0.679897  -0.467603  
N  4.4786    6.03977   2.36657    0.83658    1.05872    0.794094  
O  3.79113   7.03575   2.25104   -0.197782  -0.354263  -0.171606  
O  5.5301    6.04293   3.00063   -0.874371  -0.658751  -0.706057  
C  3.14132   3.96268   2.34813    0.84132    1.29115    0.832723  
C  2.69513   2.87044   1.68398   -0.274098  -0.522163   0.205693  
C  1.00277  -1.23291  -0.82288   -0.250322  -1.44167   -0.795841  
C  0.3161   -2.25294  -1.43964    0.363983  -1.05209    0.595357  
H -1.44223  -6.14119  -1.64109   -0.627814  -0.247798   0.0807257 
H  0.126967 -5.65697  -1.01468   -0.795037   0.558064  -0.0558365 
H -0.288515 -5.30388  -2.6348     0.531646  -0.23976   -1.64319   
H -2.32954  -2.64239  -2.25736   -0.276473   0.824345  -0.448572  
H -2.39767  -4.10812  -3.25228    0.358402  -0.0339671  0.728234  
H -3.30281  -3.94754  -1.69525   -0.391656  -0.339583  -0.214821  
H -1.58618  -3.24098   1.16913    0.0409681 -0.204089   0.0300212 
H -0.422289 -1.37605   2.18025   -0.131429  -0.075864   0.385602  
H  0.827934  0.902774  1.3927     0.565704   1.13186   -0.0166739 
H  2.61143   1.24559  -1.11246    0.271901  -1.02243   -0.627176  
H  4.26119   3.31647  -1.25886    0.334688  -0.294066  -0.886745  
H  5.15614   5.27354  -0.0722675 -0.0994929 -0.253228  -0.00707333
H  2.89316   4.16748   3.39338   -0.128573  -0.071168  -0.440858  
H  1.98381   2.18446   2.16467    0.556188   0.543701  -0.129304  
H  1.72646  -0.692298 -1.3954     0.133377   0.139334  -0.252799  
H  0.625892 -2.50416  -2.42987   -0.330852  -0.160836  -0.612735  
36
Energy=-230.448501096 Properties=species:S:1:pos:R:3:forces:R:3
C  0.635258 -5.91466  -0.996594  -0.241279    0.718601  -1.87026  
N  1.2651   -4.93986  -0.169961   0.64668    -1.88895   -0.540677 
C  1.4102   -5.35612   1.18085    0.304354    0.256198   0.801735 
C  1.26274  -3.60718  -0.469353  -0.657429    2.23635    0.306414 
C  2.40637  -2.93671  -0.91291   -0.390412   -0.43085   -0.333866 
C  2.39139  -1.58213  -1.12424   -0.196037    1.51302    0.156038 
C  1.25965  -0.776209 -0.88686    0.901212    0.567259   4.74732  
C  1.33261   0.730306 -0.293409   0.561993   -0.350387  -3.34927  
C  1.23447   1.63321   0.709243  -0.867385   -1.75144    0.268866 
C  1.08476   3.10626   0.683502   1.27665     0.0896613 -1.9182   
C  0.262535  4.01049   1.36153    0.702578   -0.496771  -0.16863  
C  0.349068  5.37802   1.14986    0.993599    0.215591  -0.49986  
C  1.31028   5.85835   0.245736  -0.646493   -0.663459  -0.0076163
N  1.44377   7.27897   0.0618764 -0.174868    1.50244   -0.506796 
O  2.16758   7.87123   0.838571  -0.00706333 -0.44628    0.0699895
O  0.832721  7.85858  -0.831632   0.329305   -1.11782    0.582375 
C  2.11269   4.96379  -0.480102  -0.118671    1.83167   -0.315539 
C  1.99313   3.63388  -0.256085   0.167088   -0.824331  -0.156373 
C  0.143289 -1.44051  -0.405953  -0.412789   -0.453862  -0.066267 
C  0.149067 -2.7929   -0.15415    0.186677   -0.379711  -1.48579  
H  1.15846  -6.85084  -1.02719    0.501335   -0.437892   0.186947 
H  0.4853   -5.60216  -2.06493    0.537417    0.139029   0.803379 
H -0.34875  -6.07307  -0.649062  -1.52928    -0.610194   0.560604 
H  1.41934  -4.43928   1.73769   -0.0841692   0.438617   0.843381 
H  0.640341 -6.02773   1.62435    0.268359    0.323394  -0.663106 
H  2.40415  -5.7856    1.30851    0.0812895  -0.524652   0.193985 
H  3.33024  -3.46958  -1.06124   -0.00500027 -0.181899  -0.1284   
H  3.29831  -1.07342  -1.39647    0.333383    0.024858  -0.0846764
H  1.51424   1.0209   -1.3389    -0.393056    1.97112    0.243894 
H  1.26038   1.31561   1.73078   -0.451236   -0.743508   0.563909 
H -0.384252  3.67041   2.12268   -0.734717   -0.426575   0.50522  
H -0.256726  6.08808   1.70119    0.0238146  -0.256238  -0.0784017
H  2.77232   5.38252  -1.24537   -0.0679261  -0.258138   0.384213 
H  2.63562   2.92342  -0.794652  -0.337284    0.507312   0.22544  
H -0.759338 -0.896435 -0.224286  -0.281019    0.327521   0.288584 
H -0.786902 -3.23076   0.11396   -0.219621   -0.419681   0.441426 
36
Energy=-232.774843209 Properties=species:S:1:pos:R:3:forces:R:3
C -6.44342   0.51145    2.45224   -0.301952  -0.525572   0.532535 
N -5.83927  -0.515935   1.65248   -1.88679   -1.22692    0.372255 
C -6.71176  -1.48666    0.955439   0.67885   -0.010193   0.253834 
C -4.5336   -0.437513   1.26142    1.70988   -0.238248  -0.351902 
C -4.16122   0.0222083 -0.0155569 -0.371133  -0.606973   0.620604 
C -2.85716   0.184112  -0.380987   0.360359  -0.499846   0.197614 
C -1.80909  -0.197812   0.457626  -0.153997  -0.237997   0.419086 
C -0.399985 -0.101928   0.19392    0.630816  -0.465665   0.106529 
C  0.214894  0.544693  -0.819041  -0.809436   0.734592   0.31407  
C  1.60801   0.634218  -1.1205     0.720634   1.41974   -0.653217 
C  2.50338  -0.335186  -0.754652   1.83402   -0.834234  -0.41726  
C  3.81728  -0.398647  -1.21905    0.21287    1.21658    0.0197547
C  4.3525    0.692043  -1.93874   -1.23154    0.289257  -0.0376518
N  5.69861   0.657993  -2.41654   -0.551327  -0.865478   0.788392 
O  6.28282  -0.398081  -2.29548    0.272892  -0.437488  -0.0495391
O  6.18837   1.65275   -2.8643     0.301318   1.17507   -0.566122 
C  3.50493   1.79367   -2.23061   -0.612521  -1.27233    0.816352 
C  2.17021   1.7363    -1.83972    0.468606  -0.893207  -0.100189 
C -2.17794  -0.812616   1.66233   -0.398956   0.543447  -0.288797 
C -3.48085  -0.922039   2.06589   -0.810211   0.711575   0.532731 
H -5.74346   1.04314    3.05134    0.995703  -0.11328    0.801405 
H -7.30406   0.242988   3.10678    0.650382  -0.404868  -0.606913 
H -6.7355    1.23817    1.7681    -1.37169    1.75484   -1.23876  
H -6.46651  -2.41896    1.43495   -0.370613  -0.839946   0.501553 
H -7.80536  -1.34661    0.992779   0.760378   0.492647   0.0981397
H -6.38017  -1.68522   -0.0617535 -0.151735   0.617568  -0.355612 
H -4.9397    0.163582  -0.724235  -0.452096   0.477738  -0.44998  
H -2.64446   0.477444  -1.36947    0.259137   0.555954  -0.895256 
H  0.170671 -0.663761   0.953607   0.0369595  0.327714  -0.631084 
H -0.39241   1.2178    -1.41648   -0.111886  -0.168019  -0.128253 
H  2.21108  -1.14369   -0.153689  -0.590335  -0.914935   0.614422 
H  4.49725  -1.20121   -0.95264   -0.291733   0.0598449 -0.0772538
H  3.81635   2.66906   -2.75259    0.50084    0.137229  -0.234158 
H  1.56832   2.54312   -2.17732   -0.626372   0.433153   0.0472822
H -1.44407  -1.16235    2.33247    0.851567  -0.367656   0.481427 
H -3.67704  -1.28989    3.0754    -0.150887  -0.0241135 -0.43604  
36
Energy=-232.261649921 Properties=species:S:1:pos:R:3:forces:R:3
C  0.93066  -1.91614    5.03743  -0.39484    0.0925144   0.150728 
N  0.936004 -2.45504    3.70438   0.35023   -2.063       1.33682  
C  1.11823  -3.90999    3.50439  -0.418076   0.687963   -0.715102 
C  0.413647 -1.7169     2.68157  -0.606433   0.849413   -1.88885  
C -0.913838 -1.87949    2.24335   0.973524  -0.131091    0.219825 
C -1.46675  -1.08645    1.28121   0.427764   0.184953   -0.685283 
C -0.713091 -0.131339   0.597586  0.729786  -0.180439    0.233042 
C -1.11006   0.713978  -0.497393 -0.512896   0.852492   -0.32501  
C -2.28363   0.688288  -1.164     0.991874  -0.857994    0.25396  
C -2.57716   1.39395   -2.40365  -0.412497   2.74652     0.983002 
C -3.00423   0.902002  -3.60818  -1.0173     0.0505204  -0.827267 
C -3.66495   1.66409   -4.57187   0.865057   1.35063     0.0190152
C -3.72786   3.06702   -4.424     0.828526  -0.876695    0.869618 
N -4.36648   3.85883   -5.42802  -0.545234   0.371047    1.12557  
O -5.07317   4.74703   -5.00031  -0.122964   0.496339    0.0968394
O -4.22998   3.60458   -6.58846   0.373333  -0.549312   -0.891911 
C -3.17584   3.65119   -3.25303  -0.127802  -1.47886    -0.417664 
C -2.63843   2.81799   -2.27603  -0.538834  -0.354596   -1.02732  
C  0.651788 -0.083011   0.914005 -0.607735  -0.0879858   0.587554 
C  1.20245  -0.828754   1.92051   0.104648  -0.13256     1.27337  
H  1.07642  -2.66904    5.77463  -0.384462  -1.03897     0.458954 
H  0.114511 -1.25014    5.40012   0.11462   -0.503296   -0.809825 
H  1.83783  -1.40857    5.06728   1.66769    1.85834     0.57192  
H  1.77196  -3.961      2.65041   0.848708  -0.229413   -0.322054 
H  1.5461   -4.52435    4.31462  -0.408272   0.913966   -0.134904 
H  0.21809  -4.37027    3.10197  -0.550213  -0.303754    0.493668 
H -1.45414  -2.70596    2.63481  -0.588091  -0.274911    0.46484  
H -2.44651  -1.2964     0.958129 -1.08729   -0.00611422 -0.154475 
H -0.332317  1.46422   -0.722514 -0.486435  -0.542886   -0.439653 
H -3.06243   0.0432948 -0.768665  0.0556455 -0.184477   -0.406625 
H -2.92356  -0.118755  -3.83582   0.0695641 -1.31132     0.0171072
H -4.03599   1.24419   -5.50109   0.0711853 -0.0869834   0.29492  
H -3.15902   4.69822   -3.05505  -0.213106   0.454098   -0.299903 
H -2.33707   3.30829   -1.38384   0.365752  -0.00604868  0.621376 
H  1.29454   0.586039   0.414804  0.485475   0.644484   -0.651433 
H  2.24191  -0.634933   2.19416  -0.300907  -0.352577   -0.0748512
36
Energy=-232.182427767 Properties=species:S:1:pos:R:3:forces:R:3
C -6.89203   -0.879984  0.524489  -0.417304  -0.163048  -0.256753 
N -5.99304   -1.07495  -0.578151  -2.44788    0.0477899 -1.73828  
C -6.55859   -1.10454  -1.94519    0.593786  -0.504552   0.263429 
C -4.64775   -0.876075 -0.457759   1.88522    0.086342   0.0330325
C -4.03312    0.332188 -0.83592   -0.464856  -0.872413  -0.132224 
C -2.70434    0.567893 -0.638072   0.43123   -0.500492  -0.0926329
C -1.85155   -0.41947  -0.142651  -0.453609  -0.316086   0.61089  
C -0.446427  -0.294704  0.133486   1.17877   -0.480496  -0.399677 
C  0.285785   0.824821  0.314624   0.157272   1.26182   -0.986791 
C  1.72243    1.14971   0.199497   0.101902  -3.26127    0.506399 
C  2.27125    2.2425    0.815846   1.24552    0.646724   0.863784 
C  3.59799    2.31379   1.24096    0.64231   -0.688265  -1.1264   
C  4.50867    1.30996   0.844712  -1.60809   -0.214349  -0.0665411
N  5.86967    1.397     1.27242    0.294495  -0.537671  -1.13507  
O  6.6931     1.4783    0.385507   0.155792   0.0863644 -0.273513 
O  6.13595    1.32166   2.43574   -0.134992   0.204174   1.12068  
C  4.02194    0.215106  0.082131  -0.708465   1.4        0.347196 
C  2.66138    0.148024 -0.204143   0.317912   0.682353   0.673382 
C -2.4291    -1.678     0.0761844 -0.308487   0.619689   0.0466928
C -3.77141   -1.90704  -0.058562  -1.0658     0.170925   0.559576 
H -6.98879   -1.76196   1.11128   -0.449401  -1.39357    0.311133 
H -7.91876   -0.486632  0.344788   0.940199  -0.196328  -0.521272 
H -6.38143   -0.246612  1.17226    0.591594   1.77135    1.38768  
H -6.48172   -2.14502  -2.21117   -0.538342  -0.86728   -0.404662 
H -7.60099   -0.776779 -2.0967     0.639663   0.116324   0.568722 
H -5.89864   -0.654234 -2.68393   -0.0116178  0.700026   0.183869 
H -4.63102    1.03417  -1.36316   -0.390057   0.692471  -0.0365845
H -2.29487    1.46978  -0.994883   0.430627   1.00925   -0.0827581
H  0.0161377 -1.2969    0.140944   0.22527    0.665344  -0.111773 
H -0.258381   1.75086   0.473269  -0.350822   0.0179412 -0.127079 
H  1.68208    3.07025   1.07658   -0.941922   0.833464   0.374778 
H  4.00132    3.17183   1.76872   -0.32151   -0.148312  -0.0190309
H  4.62944   -0.583054 -0.277931   0.549185  -0.12372    0.065996 
H  2.34747   -0.743995 -0.686813  -0.486457  -0.384563  -0.34041  
H -1.84297   -2.48538   0.414633   0.751189  -0.683666   0.261759 
H -4.16204   -2.87586   0.260386  -0.0323193  0.323738  -0.32755  
36
Energy=-231.683352967 Properties=species:S:1:pos:R:3:forces:R:3
C -1.1643    -2.72735   -5.17487   0.625631   0.0854736  0.0041417
N -0.630039  -2.97588   -3.86337   1.65782   -1.60107    0.451246 
C  0.392519  -4.00944   -3.56651  -0.749866   0.0931738 -1.80709  
C -0.738351  -2.01905   -2.8956   -0.444562   1.66299    1.90872  
C  0.293675  -1.09845   -2.63465  -0.816816  -0.916291  -0.285727 
C  0.157639  -0.087311  -1.72942  -0.618386   0.326727   1.37153  
C -0.979771   0.0309868 -0.929486 -0.560687  -1.9892     0.984962 
C -1.46953    0.802172   0.23627   1.4417     2.5756    -0.181148 
C -1.20248    0.74677    1.55835  -0.62176   -1.0131    -0.824475 
C -1.77541    1.56561    2.63201   0.727277   2.37383   -1.45675  
C -1.99368    1.21285    3.93708   0.352984   0.278722   1.33877  
C -2.04133    2.12273    4.99344  -0.881909   1.0831    -0.673295 
C -2.08145    3.50674    4.71611  -0.102944  -1.04268   -0.930238 
N -2.17193    4.4417     5.79342   0.942167   0.435481  -0.918956 
O -1.59004    5.4893     5.60587   0.0447381  0.559231  -0.0617221
O -2.74175    4.15801    6.80571  -0.6237    -0.61959    0.726279 
C -1.99712    3.93022    3.36307   0.0276098 -1.43574    0.524452 
C -1.83019    2.97108    2.36821  -0.060909  -0.179696   1.17694  
C -1.93751   -0.983357  -1.06804   0.463806  -0.0161666 -0.953511 
C -1.8402    -1.96512   -2.01625  -0.108856  -0.273221  -1.41236  
H -0.946312  -3.52237   -5.84717   0.796305  -0.694607  -0.538528 
H -0.975659  -1.77276   -5.71743   0.361145  -0.279912   0.781973 
H -2.18584   -2.84926   -5.02292  -2.37246    0.430577  -0.0680664
H  0.317257  -4.57929   -4.47693   0.671998  -0.556544  -0.62766  
H  1.44673   -3.7217    -3.41543  -0.537078   0.31       0.0966082
H  0.0836628 -4.75175   -2.83327  -0.191099   0.605369   0.677231 
H  1.22598   -1.26893   -3.11421   0.522739   0.252999  -0.522099 
H  0.986935   0.532876  -1.53963   0.749828   0.850575   0.0959016
H -1.96241    1.67872   -0.21889  -0.485726  -0.279249   0.81077  
H -0.560763  -0.0598786  1.89945  -0.180151  -0.115116   0.074463 
H -2.0573     0.205541   4.22265   0.117424  -1.30908    0.130447 
H -2.16986    1.81804    6.02692   0.115215  -0.100954  -0.268772 
H -2.03429    4.94794    3.04903  -0.0339717  0.496413   0.31167  
H -1.67131    3.35882    1.3927    0.0450878 -0.077991  -0.681123 
H -2.80686   -0.984833  -0.472918 -0.733248   0.0906276  0.728697 
H -2.69106   -2.63675   -2.14986   0.46065   -0.0106776  0.0167161
36
Energy=-232.3887247 Properties=species:S:1:pos:R:3:forces:R:3
C -5.93923   -1.05913   -3.1144   -0.054661   0.298439   -0.0473968
N -4.6051    -1.58575   -3.21544  -0.574095  -0.994445   -2.18271  
C -4.1525    -2.21591   -4.47802   0.725623   1.34701     0.6728   
C -3.67086   -1.2271    -2.28677   1.65812    0.135134    1.40134  
C -2.77055   -0.166971  -2.50182  -0.523244  -0.852904   -0.0734964
C -1.89363    0.250972  -1.54438   0.336401  -0.483449    0.398199 
C -1.7649    -0.419034  -0.326958 -0.319859  -0.509161   -0.100598 
C -0.868226  -0.110204   0.752412  0.512613  -0.22321     0.624969 
C -0.0732908  0.972713   0.885272 -1.11296    0.417075   -0.487008 
C  0.837769   1.30974    1.93223   0.456789   1.58752     0.63885  
C  1.40481    0.358791   2.73811   1.48033   -0.355008    1.08878  
C  2.46041    0.608431   3.61526  -0.252893   1.34929     0.513027 
C  2.85207    1.9413     3.86842  -1.04664   -0.331655   -1.48473  
N  3.93014    2.19645    4.77122  -0.599789   0.586252    0.872737 
O  3.62976    2.3031     5.94154  -0.117551  -0.188279    0.16034  
O  5.03499    2.35206    4.34113   0.806102  -0.0678754  -0.633522 
C  2.20116    2.98589    3.1597   -0.130953  -1.65513    -0.101165 
C  1.23847    2.65513    2.21028   0.522851  -0.926139    0.136756 
C -2.5408    -1.57699   -0.177005 -0.194489   0.633225   -0.339401 
C -3.46835   -1.96845   -1.10372  -1.12353    0.270702   -0.425969 
H -6.48443   -1.17366   -4.0206   -0.0282545  0.213389   -1.20993  
H -6.13951   -0.0312363 -2.73425   0.862092  -0.498216   -0.214663 
H -6.4       -1.75801   -2.49735  -1.57251   -0.895495    1.84168  
H -3.10599   -2.38578   -4.29035   0.550367  -0.666322    0.0878345
H -4.59998   -3.15005   -4.85766  -0.337517   0.591112    0.722587 
H -4.10118   -1.4632    -5.26214  -0.599828   0.0745522  -0.558855 
H -2.73978    0.25037   -3.47809  -0.148074   0.590328   -0.503548 
H -1.20809    1.01198   -1.78787   0.546034   0.935273   -0.110293 
H -0.893031  -0.907653   1.51523   0.355597   0.563154   -0.255536 
H -0.234893   1.79236    0.191807  0.115663  -0.117539   -0.216987 
H  1.11706   -0.647829   2.67336  -0.393587  -1.12684    -0.324126 
H  2.92597   -0.169229   4.21187  -0.15732    0.00711655 -0.299832 
H  2.41228    4.02231    3.29015   0.350766   0.280567    0.302291 
H  0.865599   3.47287    1.64506  -0.519411   0.324055   -0.428004 
H -2.47238   -2.15853    0.698828  0.265048  -0.485679    0.89019  
H -4.12616   -2.80311   -0.851625  0.26277    0.173147   -0.354616 
36
Energy=-231.185347192 Properties=species:S:1:pos:R:3:forces:R:3
C -4.0642     0.997147    4.80602   0.116474   0.35109    0.652835  
N -2.69948    1.31419     4.49143   1.23564    1.13046    2.15931   
C -1.78286    1.80664     5.54567  -1.11936    0.457046  -0.208467  
C -2.08907    0.843037    3.36482   0.841713  -0.595382  -1.84327   
C -1.27978   -0.308293    3.37799  -0.304759   1.12091    0.0869224 
C -0.738139  -0.832302    2.24116   0.713865   0.191706  -1.42697   
C -0.869074  -0.194803    1.00664  -2.38553    3.07088   -2.02219   
C -0.669511  -0.406525   -0.470286  2.56712   -3.18035    1.4461    
C -1.01285    0.0201145  -1.70413  -0.174665   0.348779   2.7251    
C -0.534219  -0.518858   -2.9428    1.42351    1.3153    -1.69172   
C -0.712446  -1.79326    -3.41123  -0.143427  -0.771569  -1.06565   
C -0.453017  -2.18481    -4.72478   1.0747     0.868934  -0.426547  
C  0.228659  -1.3017     -5.59049  -0.769827   0.394383   1.36848   
N  0.506093  -1.71738    -6.92959   1.04485    0.880843   0.144542  
O  1.65621   -1.58037    -7.28974   0.362017  -0.002223  -0.0621969 
O -0.380027  -2.10386    -7.63338  -0.969677  -0.568108  -0.227273  
C  0.56418   -0.00713891 -5.11229  -0.66813   -1.24451    0.703328  
C  0.167466   0.358605   -3.82915  -0.604481  -0.919069  -0.497437  
C -1.53159    1.04061     1.01945  -0.655549   0.111462   1.67572   
C -2.1327     1.54361     2.14109  -1.00649    0.119186   0.792838  
H -4.74092    1.67296     4.34032  -0.648387   1.3188    -0.22056   
H -4.38092    0.889967    5.86876   0.886887   0.135761  -0.604123  
H -4.25544    0.113851    4.29154  -0.556516  -2.16268   -0.538671  
H -2.30044    2.6959      5.8628   -0.320654   0.501833   0.866495  
H -1.59845    1.17095     6.42821  -0.0991421 -0.157566  -0.513517  
H -0.853421   2.23188     5.17234   0.113833  -0.718196  -0.429542  
H -1.03386   -0.715254    4.3278   -0.047937  -0.573269   0.496296  
H -0.0958455 -1.66213     2.32617   0.437649  -1.12155   -0.00632364
H  0.0961597 -1.1872     -0.319546 -0.0285355 -0.521414  -1.76266   
H -1.63536    0.907613   -1.76463  -0.130735  -0.112822  -0.306591  
H -1.14042   -2.53722    -2.80821  -0.622627  -0.683998   0.9085    
H -0.64438   -3.18928    -5.0879   -0.147107   0.210887   0.234473  
H  1.09068    0.724943   -5.68027   0.207878  -0.0018733 -0.531045  
H  0.358231   1.37075    -3.5715    0.0787338  0.534521   0.496193  
H -1.63859    1.60084     0.133644  0.0324968  0.4515    -0.696065  
H -2.74303    2.44343     2.03749   0.26616   -0.179693   0.323676  
36
Energy=-231.926220081 Properties=species:S:1:pos:R:3:forces:R:3
C -4.56369   -2.99201    3.63942  -0.288526  -0.492347   0.0804487
N -4.68546   -2.67095    2.24561  -2.81474   -1.88566    0.281972 
C -6.02972   -2.75596    1.6326    0.839717   0.365078  -0.577546 
C -3.70178   -2.00842    1.56939   1.26063    0.645856  -1.13401  
C -3.75074   -0.61939    1.34829  -0.283901  -1.00023   -0.0380223
C -2.73098    0.0604123  0.749709  0.338882  -0.332325  -0.56918  
C -1.61953   -0.600375   0.224696 -0.0763802 -0.564167   0.448118 
C -0.488331  -0.013412  -0.438767  1.01741    0.494289  -1.12549  
C -0.149539   1.29122   -0.512456 -1.28112    0.745574   0.177164 
C  0.736853   2.16534   -1.29683   0.858313  -1.90591   -2.03612  
C  1.77764    2.75342   -0.628851  1.70531    0.630611  -0.18785  
C  2.96639    3.15683   -1.23728  -0.521789   0.792662  -1.33661  
C  3.05539    3.16927   -2.64651  -1.36888   -0.942715   0.652137 
N  4.27074    3.58456   -3.27311  -0.332349   0.993989  -0.237293 
O  4.50902    4.77348   -3.24249   0.0415753  0.16595    0.278737 
O  4.94749    2.77487   -3.83551   0.423423  -0.919842  -0.350066 
C  1.94816    2.69717   -3.40038   0.298596   0.231698   1.64229  
C  0.839342   2.19673   -2.72387   0.578105  -0.0984228  0.910805 
C -1.64711   -2.00034    0.293126 -0.243858   0.510285   0.506483 
C -2.63343   -2.68757    0.946807 -0.383604  -0.295852   1.11739  
H -3.68564   -3.55421    3.85044   0.85428   -1.11821   -0.149467 
H -5.41215   -3.49466    4.15773   0.369458   0.424769  -1.00837  
H -4.35485   -2.08575    4.10479  -0.0419243  1.95668    1.62486  
H -5.84277   -3.25733    0.698293 -0.228461  -0.787512  -0.595958 
H -6.83977   -3.28536    2.16225   0.920643   0.402903   0.183806 
H -6.36701   -1.78333    1.28005  -0.367497   0.45244    0.514828 
H -4.65716   -0.122751   1.59321  -0.406071   0.509098   0.456641 
H -2.85377    1.08916    0.562673  0.0451124  1.09336    0.0309469
H  0.111875  -0.79658   -0.933571 -0.149203   0.728355  -0.116624 
H -0.67887    1.97692    0.142115 -0.536032  -0.191154   0.336984 
H  1.76156    2.85809    0.414729 -0.156474  -0.159786   1.27868  
H  3.79751    3.57927   -0.682103 -0.248749  -0.228009   0.0685959
H  1.91024    2.68028   -4.46528   0.346799   0.126734  -0.392433 
H  0.0919642  1.76643   -3.34313  -0.673733  -0.282261  -0.106236 
H -0.862024  -2.57263   -0.11441   0.818308  -0.390574  -0.528136 
H -2.5122    -3.76578    1.07205  -0.313276   0.324645  -0.101479 
36
Energy=-231.608097949 Properties=species:S:1:pos:R:3:forces:R:3
C  3.08296   3.96299  -0.763428   0.55019   -0.641902   0.560484  
N  2.22284   3.57453   0.318551   1.62542    0.528114   1.39334   
C  2.25562   4.27846   1.62483   -0.995434   0.341751  -1.4215    
C  1.20774   2.68807   0.100326  -1.45058   -1.84258    0.153931  
C -0.121402  3.10631  -0.0974991  1.27769   -0.195303   0.289294  
C -1.12362   2.23243  -0.40119   -0.512896  -1.4451     0.261873  
C -0.908912  0.853801 -0.430484   1.19256   -0.869424   1.93118   
C -1.66318  -0.419487 -0.533316  -2.54037    0.849215  -1.49233   
C -2.38246  -1.15159   0.343579   1.61015    0.586248  -0.179439  
C -3.08673  -2.40586   0.0771171 -1.70773    1.055     -1.92705   
C -3.1684   -3.52732   0.858741  -0.873597  -0.735403   0.67767   
C -4.20863  -4.45403   0.786889  -0.202929  -0.177445  -1.60095   
C -5.13317  -4.37847  -0.277781   1.28249    0.888804   0.00352726
N -6.17787  -5.348    -0.384542  -0.683445   1.0305     0.0864928 
O -7.28985  -4.8835   -0.522356  -0.370997   0.12237   -0.262144  
O -5.9411   -6.51656  -0.293499   0.615266  -0.872      0.145799  
C -5.01436  -3.30909  -1.20484    0.827828  -0.326619   1.28707   
C -4.02431  -2.35175  -1.00267   -0.196118  -0.907666   0.740277  
C  0.375103  0.423352 -0.0680349  0.267647   1.01685   -0.370894  
C  1.40298   1.29296   0.176219   0.897647   0.816111  -0.651292  
H  2.65637   3.83714  -1.72973   -0.692774  -0.811691  -0.694194  
H  4.11655   3.54883  -0.800449  -0.492042  -0.0552015  0.368612  
H  3.12222   4.99883  -0.679799   0.791567   2.20534    0.144081  
H  1.2034    4.34851   1.84203   -0.599456  -0.184168   0.818266  
H  2.77533   3.88645   2.51546    0.172514  -0.306728  -0.885669  
H  2.50185   5.32565   1.46104    0.703514   0.0656571 -0.00631138
H -0.337138  4.13099   0.0806091 -0.237341   0.699686  -0.298925  
H -2.10621   2.60195  -0.480956  -1.03005    0.343509  -0.332091  
H -1.75168  -0.569955 -1.62325    0.042951  -0.912233   0.439242  
H -2.37689  -0.827123  1.37969    0.128968  -0.219213   0.0487029 
H -2.47464  -3.70526   1.62511    0.874647   0.0749234  0.977765  
H -4.27844  -5.31238   1.44703    0.135097   0.292729  -0.00615889
H -5.65054  -3.17269  -2.04889   -0.46219   -0.293029  -0.186457  
H -4.0547   -1.52646  -1.6699     0.297739   0.574722  -0.280918  
H  0.605376 -0.604019 -0.0301129  0.0276726 -1.02904    0.0926585 
H  2.40355   0.878925  0.318934  -0.27362    0.3332     0.176062  
36
Energy=-231.088444752 Properties=species:S:1:pos:R:3:forces:R:3
C -3.46996    5.11185  -0.542726  0.40684      0.0308523  0.108508
N -3.52609    4.31345   0.651093  0.0934188    1.29533    0.853314
C -4.29583    4.74083   1.84486  -0.478007    -1.09581   -1.31476 
C -3.07947    3.02449   0.596799  0.875603    -2.1032     0.469717
C -3.95396    1.93644   0.417695  0.651371     0.86965    0.575361
C -3.50588    0.655956  0.276486  0.970307    -1.13707    0.391573
C -2.15402    0.334891  0.406748  3.57181      1.89074   -0.794254
C -1.20476   -0.789439  0.118173 -3.05704     -2.74943    0.714518
C  0.0240855 -1.10147  -0.345344  0.306822     2.58216    0.432231
C  0.767265  -2.31648  -0.530043  0.344542    -1.03546   -0.720127
C  0.33659   -3.41813   0.160014  0.016425    -2.33701   -0.166581
C  0.754162  -4.72112  -0.111773  1.44333      0.111783  -0.180084
C  1.83442   -4.93357  -0.99604  -0.624158     1.44406   -0.157095
N  2.27022   -6.26454  -1.27977   0.470525     0.146986   0.967796
O  2.55152   -6.95364  -0.322032 -0.214969    -0.165695   0.307381
O  2.38848   -6.61061  -2.41825   0.000466145 -0.0727921 -1.1659  
C  2.41535   -3.8088   -1.63991  -1.41622     -0.035122   0.983025
C  1.86908   -2.54873  -1.41321  -0.789812    -0.269331   0.488278
C -1.30117    1.39235   0.752832 -0.881118     1.18997   -0.222483
C -1.72987    2.68926   0.834342 -0.295581     1.05775   -0.429971
H -4.38258    5.13846  -1.0886   -1.17552     -0.68146   -0.822437
H -2.64653    4.96977  -1.2796   -0.336265    -0.419062   1.01265 
H -3.42747    6.07359  -0.149352  0.635037     2.28229    0.343584
H -4.55994    3.79239   2.28071   0.106609    -0.408536   0.795515
H -3.87292    5.38674   2.63286   0.400873    -0.109077  -0.874163
H -5.27295    5.10154   1.52992  -0.0425969    0.721494  -0.122061
H -4.99504    2.13809   0.478702 -0.696497     0.0129962 -0.349985
H -4.21409   -0.119511  0.202504 -0.716634    -0.852934  -0.459423
H -1.90591   -1.56632   0.469283  0.848546    -1.29872   -0.683248
H  0.716559  -0.279942 -0.501567 -0.25613      0.59812   -0.565938
H -0.409361  -3.3406    0.893376 -0.933904     0.318695   0.72514 
H  0.365946  -5.5856    0.416825 -0.0825584    0.262013  -0.094898
H  3.24199   -3.86144  -2.31046   0.283161    -0.403553  -0.203549
H  2.28213   -1.76767  -2.00189   0.143101     0.741697  -0.149467
H -0.272498   1.22357   0.90549   0.864972    -0.298993   0.166689
H -0.97983    3.47061   0.975279 -0.436747    -0.0833312  0.14115 
36
Energy=-231.272533007 Properties=species:S:1:pos:R:3:forces:R:3
C -2.1612    -1.88325  -5.41196   0.17977   -0.508132  -0.268236 
N -1.00105   -1.46285  -4.67865   1.57897   -1.59342   -2.34955  
C  0.28781   -1.3854   -5.40156  -0.0801168  0.190105   0.966103 
C -1.10113   -0.847001 -3.46434   0.095962   0.636152   1.75444  
C -1.03617    0.552167 -3.32727   0.145324  -1.19185   -0.198381 
C -1.22158    1.17719  -2.12923   0.146333  -0.0064498  1.62296  
C -1.38329    0.456758 -0.944992  1.3903    -3.10683    1.39927  
C -1.55305    0.57771   0.542176 -0.745758   3.7428    -0.548303 
C -0.914028   0.219591  1.67605  -0.381378  -0.122069  -2.75944  
C -1.24601    0.677457  2.99647   1.3918     1.4852     1.4769   
C -2.3193     0.322245  3.76923  -0.3833    -0.21769    1.16569  
C -2.41876    0.587493  5.13516   0.74545    1.27053    0.219499 
C -1.48116    1.44958   5.74486   0.190869  -0.780845  -1.46143  
N -1.5997     1.7294    7.14148   0.567526   1.1886    -0.314877 
O -1.63468    2.90534   7.43676  -0.0682177  0.33085    0.0347013
O -1.59226    0.83437   7.93443  -0.262224  -1.03463    0.372225 
C -0.417713   1.96249   4.95546  -1.27463   -0.893247  -0.337593 
C -0.312193   1.55949   3.62729  -0.693204  -0.693401   0.686718 
C -1.27955   -0.937066 -1.05381  -0.0861482 -0.17914   -1.61031  
C -1.15728   -1.57583  -2.25774  -0.742668  -0.538496  -1.16878  
H -2.83978   -2.44485  -4.81555  -0.293797  -1.06048    0.839536 
H -2.02534   -2.43593  -6.36971   0.543136   0.477767   0.871962 
H -2.69894   -1.00981  -5.58348  -1.38054    1.84112   -1.15533  
H  0.961144  -1.92971  -4.76155   0.68647   -0.770516   0.0752781
H  0.363044  -1.79417  -6.42343  -0.688475   0.296367   0.658954 
H  0.717339  -0.386944 -5.35008  -0.275242   0.483509  -0.519237 
H -0.752664   1.10919  -4.1861   -0.192993   0.538153  -0.526096 
H -1.10406    2.22242  -2.08367  -0.123265   1.14979    0.0716901
H -2.3382     1.35357   0.540095 -0.126433  -0.250354   1.31948  
H -0.0383755 -0.413648  1.57082   0.0212584  0.0266099  0.201583 
H -3.10341   -0.252859  3.37589  -0.774875  -0.779936  -0.689041 
H -3.25755    0.257041  5.73904   0.166686  -0.125601  -0.281256 
H  0.329798   2.63082   5.31644   0.0942829  0.231224   0.508034 
H  0.559608   1.89644   3.12366   0.372875   0.122015  -0.618673 
H -1.35353   -1.54858  -0.1991    0.0266236 -0.473317   0.789113 
H -1.21916   -2.66622  -2.26965   0.229623   0.315624  -0.227606 
36
Energy=-234.094542997 Properties=species:S:1:pos:R:3:forces:R:3
C -2.3941    -3.27417  -3.06358  -0.261711  -0.398742   -0.521607  
N -0.964545  -3.14809  -3.0784    0.0305283  0.480185    0.0944236 
C -0.184707  -4.0095   -3.93268  -0.0224679 -0.0313998   0.258739  
C -0.369749  -2.15301  -2.35552   0.704311  -0.0410469   0.197022  
C -0.966366  -1.58233  -1.21506   0.166204   0.0556761  -0.0721628 
C -0.26811   -0.705047 -0.415855 -0.0539804  0.0591224   0.217235  
C  1.04996   -0.311641 -0.715839 -0.15892    0.197213    0.520329  
C  1.85577    0.55203   0.114646 -0.402351   0.317478    0.228058  
C  1.51246    1.13182   1.29276   0.125818  -0.563051   -0.420443  
C  2.33409    1.9822    2.11226  -0.0513595  0.0303266   0.0226243 
C  3.58045    2.48406   1.69738  -0.269664  -0.0385412  -0.0320794 
C  4.31266    3.31976   2.49687  -0.0976424  0.0124702   0.370036  
C  3.78985    3.68166   3.74916   0.68434    0.260237   -0.46078   
N  4.54206    4.60285   4.54488  -0.476611  -0.0628395   0.382955  
O  5.58182    5.05019   4.09985  -0.0721461 -0.0403611   0.0990644 
O  4.0666     4.89178   5.63545   0.345373   0.070094   -0.22862   
C  2.56785    3.20294   4.19378  -0.199178  -0.00117363  0.272232  
C  1.85892    2.34574   3.38135   0.146963   0.104386    0.098027  
C  1.62369   -0.81841  -1.87987   0.068837  -0.377157   -0.356307  
C  0.945128  -1.73998  -2.6515    0.277805   0.140876   -0.383968  
H -2.71359   -3.71425  -4.02194   0.0128439  0.110104    0.300085  
H -2.87941   -2.30215  -2.96996   0.0689738 -0.00786916  0.0253356 
H -2.7405    -3.92727  -2.25513  -0.0208275 -0.0025571   0.0180135 
H -0.0292361 -3.59837  -4.93823   0.128343   0.103064    0.124327  
H  0.775024  -4.1957   -3.42519  -0.259007  -0.0542581  -0.409222  
H -0.714514  -4.95311  -4.0569    0.0285676 -0.0674556   0.107367  
H -1.96493   -1.88081  -0.947761 -0.0752002  0.0583467   0.121858  
H -0.740611  -0.333478  0.496737  0.135797  -0.119001   -0.398548  
H  2.8213     0.756942 -0.309265  0.292446   0.0687137  -0.0405042 
H  0.55208    0.869181  1.70715  -0.12063    0.117197    0.119242  
H  3.92353    2.22348   0.717467  0.250679  -0.0408568  -0.211946  
H  5.28572    3.70049   2.20826  -0.202683  -0.0286554  -0.00942276
H  2.20372    3.52712   5.17184   0.100218  -0.198897   -0.393341  
H  0.927108   1.93754   3.72603  -0.216127  -0.0143379   0.0401506 
H  2.63616   -0.506926 -2.15857  -0.449315  -0.193453    0.0613861 
H  1.43708   -2.11468  -3.54805  -0.158227   0.0961633   0.260438  
36
Energy=-232.131807158 Properties=species:S:1:pos:R:3:forces:R:3
C  1.72579    2.14847    5.52023  -0.582461   -0.154062   -0.147216  
N  2.41632    2.04608    4.26577  -0.235817    0.100498   -0.389635  
C  3.64675    2.77972    4.09682   0.0603707  -0.130263    0.492517  
C  1.96344    1.20824    3.28626  -0.0257747  -0.0207271  -0.660281  
C  0.610769   0.834738   3.17203   0.433306   -0.357036   -0.162494  
C  0.162122   0.128653   2.07837  -0.356935   -0.417951   -0.784094  
C  1.03061   -0.281515   1.04902   0.868574    2.22221    -2.92142   
C  0.665274  -0.459319  -0.4591   -0.939588   -2.0147      1.67056   
C  1.07484   -0.232765  -1.73303   1.20893     1.5981      1.02382   
C  0.658241  -0.734422  -3.03634  -1.08067    -1.44542     1.07018   
C  1.10529   -0.405974  -4.32851   0.19208     0.316914    1.21044   
C  0.705306  -1.12353   -5.42342  -0.577821   -0.670775   -0.0966111 
C -0.160854  -2.21279   -5.23415   0.784725    0.439685   -0.0350335 
N -0.511188  -2.9972    -6.37859  -0.828746   -0.369401   -0.720915  
O  0.289328  -3.79958   -6.81977  -0.210152    0.458793    0.259154  
O -1.6296    -2.80133   -6.8365    0.623611   -0.201789    0.209362  
C -0.626127  -2.56296   -3.97675  -0.346017   -0.276525   -0.225353  
C -0.227628  -1.81286   -2.89234  -0.312744   -0.215994   -0.751587  
C  2.38269    0.0244158  1.18769   0.642537    0.463842    0.525628  
C  2.82413    0.779403   2.25553   0.550264   -0.471771    0.196625  
H  0.739677   1.67584    5.38463   0.49005     0.256692    0.46274   
H  1.55625    3.18731    5.80513   0.110654    0.0985942   0.00462734
H  2.24281    1.63253    6.3367    0.142093    0.0459455  -0.0790413 
H  3.93547    2.92782    3.04846  -0.468536    0.138888    0.331252  
H  3.5407     3.74263    4.6211    0.14317    -0.236963   -0.293564  
H  4.44328    2.20199    4.56405   0.452504    0.127135    0.193932  
H -0.0811629  1.15298    3.93205  -0.291372   -0.154539   -0.188007  
H -0.905794  -0.0863887  1.99202   0.308403    0.124243   -0.0267637 
H -0.0849498 -1.20555   -0.274036 -1.09254    -0.380301   -0.945342  
H  1.85892    0.49409   -1.87419   0.455367    0.395766    0.268339  
H  1.80155    0.401114  -4.42681   0.197706    0.335499   -0.143558  
H  1.01821   -0.875098  -6.43112   0.0734505   0.00957474  0.23202   
H -1.2886    -3.42739   -3.88632   0.225978    0.353446    0.0759681 
H -0.607462  -2.04902   -1.91579   0.00194369 -0.146766   -0.00499561
H  3.08953   -0.308328   0.419935 -0.310727    0.270713    0.340302  
H  3.88872    1.0008     2.31751  -0.305818   -0.0915563   0.00845259
36
Energy=-232.250674517 Properties=species:S:1:pos:R:3:forces:R:3
C -1.15094    2.61587   -4.78235  -0.513773   0.659353  -0.160212  
N -1.57239    1.97666   -3.56833   0.29936    0.648242  -0.054345  
C -2.98305    1.76671   -3.35194   0.277906  -0.63398   -0.0197067 
C -0.631696   1.50362   -2.69778   0.0164189 -0.198771   0.89016   
C  0.665721   2.04402   -2.61441  -0.361391  -0.468476   0.151963  
C  1.52946    1.65815   -1.61392   0.759222  -0.329751   1.36466   
C  1.17506    0.688501  -0.656708 -1.47554   -1.46436    1.80669   
C  1.55078    0.150346   0.747263  3.41205    0.609297  -1.33344   
C  1.98277   -1.09846    1.05684  -0.539999   1.08796   -1.87503   
C  2.85462   -1.60732    2.09303  -0.171951   0.480259   1.92365   
C  4.22611   -1.30371    2.15821  -0.783828   0.184813  -0.335128  
C  4.98075   -1.65142    3.24602  -0.0335941 -0.693594   0.55278   
C  4.35539   -2.31507    4.3142    0.496115   0.255011  -0.454605  
N  5.14386   -2.62532    5.46734  -0.0563417  0.0948155  0.755713  
O  6.26503   -3.06952    5.30944  -0.310896   0.206442  -0.064775  
O  4.62919   -2.39617    6.55431   0.247657  -0.282696  -0.486018  
C  3.00757   -2.63533    4.28331   0.0696541 -0.190547   0.388023  
C  2.27304   -2.29504    3.16883   0.226133  -0.0795781 -0.223049  
C -0.0817677  0.0987331 -0.772923 -1.01436    0.127422  -1.10891   
C -0.968345   0.524205  -1.74148  -0.411972  -0.425177  -0.326868  
H -1.90667    3.3728    -5.04714   0.263369  -0.103714  -0.0312302 
H -1.08257    1.91428   -5.61434   0.0674684 -0.171601  -0.114532  
H -0.187431   3.12277   -4.66063  -0.400195  -0.144656  -0.164908  
H -3.62528    2.57706   -3.71966   0.47293   -0.163543  -0.204268  
H -3.23719    0.807896  -3.83089  -0.52798    0.224082   0.0715331 
H -3.15652    1.6897    -2.27933  -0.0839038 -0.0290477 -0.00154526
H  0.957519   2.80345   -3.31854   0.338942  -0.0333861  0.161884  
H  2.50408    2.14708   -1.54172  -0.266284  -0.169483  -0.0214032 
H  1.80647    0.969267   1.39374   0.110824   0.161044   0.542452  
H  1.74144   -1.88719    0.362079 -0.125273  -0.171903  -0.495592  
H  4.65626   -0.755639   1.34554   0.188563   0.161359  -0.249086  
H  6.04377   -1.44857    3.30877  -0.186943   0.0373556 -0.0416405 
H  2.57035   -3.14133    5.14766   0.0870951  0.191701  -0.381935  
H  1.2356    -2.56779    3.11386  -0.221177   0.0501901  0.0286259 
H -0.375716  -0.68205   -0.063172 -0.0840757  0.413229  -0.480807  
H -1.94261    0.0396485 -1.78866   0.23577    0.16168   -0.00910597
36
Energy=-232.283379466 Properties=species:S:1:pos:R:3:forces:R:3
C  6.27617   2.68825   -1.49168    0.534911  -0.492607  -0.369235 
N  5.64454   2.09123   -0.349258   0.0391462  0.345412  -0.531133 
C  6.31609   2.17885    0.92432   -0.518433   0.161325   0.169662 
C  4.39301   1.55641   -0.468273  -0.416291  -0.553058   0.561216 
C  3.89478   1.05337   -1.68523   -0.0329616  0.173953   0.504942 
C  2.70006   0.370434  -1.73185   -1.23401   -0.973689   0.136103 
C  1.90863   0.174649  -0.584076  -0.829496  -0.49016    2.52942  
C  0.765299 -0.700602  -0.0123085 -1.16664    0.192892  -3.21564  
C -0.464457 -0.283008   0.38174    1.07635    1.47477   -0.561792 
C -1.7788   -0.895488   0.482378   0.357791  -2.08655    0.336197 
C -2.89636  -0.587126  -0.313489   0.918481   0.304372   0.267573 
C -4.01922  -1.36982   -0.296914  -0.321327  -0.472674   0.628411 
C -4.03542  -2.50555    0.52915    0.0804891  0.0968289 -0.510455 
N -5.18181  -3.36113    0.486457  -0.752383   0.15527    0.177646 
O -5.03278  -4.56595    0.412563   0.14017    0.412592   0.120914 
O -6.26463  -2.79273    0.544155   0.344439  -0.35395   -0.191619 
C -2.95522  -2.83808    1.33086   -0.192143  -0.367697   0.129851 
C -1.8446   -2.02342    1.31422   -0.330511  -0.0317501 -0.0403332
C  2.36082   0.728586   0.6116     1.12934    0.947835   0.254103 
C  3.58412   1.36517    0.670246   0.136487   0.482137   0.411607 
H  7.06263   1.99593   -1.83282    0.063855   0.219096  -0.25668  
H  6.75525   3.63827   -1.25284   -0.128671   0.0606264  0.138862 
H  5.57205   2.83927   -2.31722    0.152605   0.0898587  0.338278 
H  7.36562   2.49315    0.860832  -0.493421   0.0942873 -0.324441 
H  5.72811   2.87485    1.54331    0.558159  -0.0265399  0.254868 
H  6.31022   1.19308    1.38772   -0.0547048 -0.0800202  0.183097 
H  4.48792   1.16809   -2.57557   -0.153907  -0.118472  -0.16068  
H  2.37741  -0.0624368 -2.68194    0.0624482  0.146337   0.278779 
H  0.899972 -1.72193   -0.316756  -0.165186  -0.559629   0.0428489
H -0.569211  0.758803   0.639989   0.26516    0.694071  -0.346954 
H -2.82821   0.259535  -0.964915  -0.0543771  0.288979  -0.227678 
H -4.90091  -1.13936   -0.883935   0.212435  -0.018622   0.026876 
H -3.01768  -3.74       1.9448     0.101256   0.367267  -0.193423 
H -1.01313  -2.24718    1.95631    0.182052  -0.0821043  0.0340024
H  1.75264   0.62162    1.51628    0.501027   0.173338  -0.337627 
H  3.89977   1.77509    1.62866   -0.0121342 -0.173717  -0.257562 
36
Energy=-232.700777471 Properties=species:S:1:pos:R:3:forces:R:3
C  6.51967   -2.51993   -0.332996  -0.059511    0.387845   0.627976  
N  5.4235    -2.1442    -1.18049    0.494513    0.354159  -0.0356898 
C  5.63506   -2.2059    -2.60611   -0.48221    -0.499861   0.0793635 
C  4.20561   -1.8308    -0.646606  -0.595425    0.464318  -0.181149  
C  4.05618   -1.32524    0.658901  -0.274142   -0.39086   -0.30384   
C  2.83768   -0.862485   1.10278   -0.591346    0.228225   0.172469  
C  1.68553   -0.904619   0.294779   0.585388    2.79879   -1.41088   
C  0.531467   0.0790461  0.502044  -0.424191   -1.35042    1.13951   
C -0.0619148  1.22175    0.0729884  2.13339    -1.80263    0.0674882 
C -1.32727    1.74514    0.519586  -0.736913    0.161841  -0.00826382
C -1.79118    1.7443     1.84707    0.481196   -0.151093  -0.471112  
C -3.01325    2.2672     2.17388   -0.537008    0.155431  -0.341478  
C -3.80283    2.82096    1.15287    0.139967    0.178872   0.340251  
N -5.04785    3.43175    1.5064    -0.325108   -0.377624   0.492302  
O -5.55765    4.24172    0.755858   0.237846   -0.241806   0.110831  
O -5.53019    3.06347    2.5697    -0.0483474   0.370586  -0.347814  
C -3.38116    2.83493   -0.167032  -0.149363    0.194337  -0.201025  
C -2.15728    2.28321   -0.475455  -0.0299415   0.0715502  0.152323  
C  1.80951   -1.46648   -0.974038   0.107459    0.0355863 -0.316542  
C  3.04135   -1.87972   -1.43983   -0.13981    -0.676367  -0.0589423 
H  6.31905   -2.0901     0.661588   0.466853   -0.402228  -0.357096  
H  7.46574   -2.10733   -0.684886  -0.0360344  -0.0168961 -0.152276  
H  6.62078   -3.60513   -0.222358  -0.0256698  -0.0292895 -0.138994  
H  6.54735   -1.70478   -2.95389   -0.0195911  -0.23515    0.450867  
H  5.63632   -3.27248   -2.88125    0.224288    0.236182  -0.425532  
H  4.79756   -1.7097    -3.09489    0.18055    -0.038892  -0.120572  
H  4.92354   -1.25978    1.29221   -0.207141    0.134943   0.274349  
H  2.77437   -0.416703   2.09848    0.00346911 -0.079374  -0.358905  
H  0.0370107 -0.523252   1.24143   -1.3033      0.462629   0.851265  
H  0.445137   1.77741   -0.699786  -0.0584252   0.150277  -0.252635  
H -1.14111    1.35631    2.60385    0.133751   -0.172294   0.277935  
H -3.40157    2.25694    3.18591    0.137078    0.0595972 -0.150232  
H -4.03096    3.28975   -0.918824   0.291905   -0.226512   0.235406  
H -1.83148    2.25385   -1.49853    0.0937665   0.0447009 -0.185534  
H  0.924984  -1.54338   -1.6155     0.435553    0.130552   0.205206  
H  3.09095   -2.3049    -2.44132   -0.103502    0.0708739  0.340968  
36
Energy=-233.311442367 Properties=species:S:1:pos:R:3:forces:R:3
C  4.21525  -2.27815   4.353     0.604652    0.274571  -0.546443 
N  3.0236   -2.6833    3.66249   0.584491   -0.276391   0.386065 
C  2.3835   -3.90095   4.09642  -0.643217    0.351658  -0.0499562
C  2.47125  -1.88096   2.70453  -0.435495   -0.217982  -0.494412 
C  3.22995  -0.964478  1.95173  -0.334211   -0.0880075  0.0155088
C  2.67509  -0.296766  0.882989 -0.232653    0.376682  -0.484008 
C  1.32673  -0.468259  0.516125 -0.441797   -0.014002   0.0909152
C  0.561625  0.128416 -0.564983  0.842018    1.61411   -1.04633  
C  0.882639  1.31097  -1.14848   1.29276     0.224483   0.360356 
C  0.35674   2.10148  -2.25196  -1.53759    -1.21864   -0.319562 
C  1.07918   2.67672  -3.31243   0.0763091  -0.408324   0.900433 
C  0.442566  3.20233  -4.40429  -0.791079    0.372392  -0.0762451
C -0.959946  3.14889  -4.45562   0.537235   -0.322542  -0.14209  
N -1.61343   3.63189  -5.63361  -0.229661    0.797075  -0.400467 
O -2.28709   2.87185  -6.30279   0.206269    0.166865   0.419232 
O -1.44744   4.81979  -5.87901  -0.0147528  -0.583158  -0.0828573
C -1.70544   2.59459  -3.42745  -0.362095    0.0715568 -0.242635 
C -1.04417   2.09169  -2.32872  -0.0980632   0.258338  -0.320357 
C  0.550593 -1.32127   1.29776   0.159185   -0.668577   0.429121 
C  1.11945  -2.03267   2.3348   -0.362063   -0.128035   0.312924 
H  4.92598  -1.92618   3.58803   0.116397   -0.0773167  0.484166 
H  4.68573  -3.10728   4.88242  -0.209333    0.0267908 -0.0657965
H  4.037    -1.45806   5.05714  -0.0565064  -0.0379955  0.0269564
H  3.01338  -4.54385   4.72433  -0.0758401   0.579794  -0.106214 
H  1.46505  -3.60258   4.62625   0.0948997  -0.592641   0.190051 
H  2.11704  -4.48453   3.21611  -0.18465    -0.102711  -0.0737479
H  4.2694   -0.828881  2.19432   0.0318302   0.204005  -0.165872 
H  3.31203   0.356772  0.281874 -0.24105    -0.192843   0.207428 
H -0.270141 -0.435359 -0.944801 -0.230784   -0.114771   0.0509019
H  1.7489    1.82728  -0.766297  0.533502   -0.153075   0.39355  
H  2.14807   2.65637  -3.25856   0.37369     0.0538474 -0.0490225
H  0.976831  3.67124  -5.22269  -0.00835895 -0.157432   0.153701 
H -2.79355   2.56851  -3.52567   0.405493   -0.0266042  0.139525 
H -1.60874   1.69114  -1.50743  -0.0760908  -0.126844   0.0916892
H -0.510233 -1.45179   1.0582    0.490762   -0.0108306  0.197857 
H  0.475239 -2.69383   2.9128    0.21579     0.146556  -0.184362 
36
Energy=-232.828693923 Properties=species:S:1:pos:R:3:forces:R:3
C -2.21195  -4.52285  -1.1594    -0.474973  -0.379765    0.197426 
N -2.44064  -3.13522  -0.872961   0.391383  -0.0374226   0.220983 
C -3.76138  -2.58298  -1.04823    0.0516077 -0.281559   -0.203475 
C -1.43013  -2.37174  -0.360619   0.25012    0.842326    0.0156702
C -0.070571 -2.67571  -0.564286  -0.268503   0.117267    0.246354 
C  0.916067 -1.79572  -0.179468   0.058899   0.173734   -0.100686 
C  0.619487 -0.578137  0.462096   0.601533  -0.387985   -2.27251  
C  1.67426   0.446405  0.550459   0.952551   0.794836    0.94757  
C  2.6001    1.03815  -0.246166  -2.26184   -1.44907    -0.51713  
C  3.60557   2.05897  -0.0292666  0.689186   0.541562    1.70339  
C  3.33545   3.43898  -0.0343543 -0.254081  -0.922736   -0.0415721
C  4.27313   4.34889   0.373717   1.02384    0.0668258   0.0492378
C  5.52118   3.87774   0.812936  -0.65099    0.100964   -0.359885 
N  6.47745   4.8308    1.28732    0.504659   0.627117    0.78089  
O  7.07652   5.51659   0.481052  -0.329183  -0.324668    0.236085 
O  6.60749   4.90562   2.50238    0.0340143 -0.103789   -0.751244 
C  5.82508   2.52586   0.82709    0.412947   0.297809    0.0931291
C  4.87364   1.63025   0.391129  -0.286797   0.110357   -0.227934 
C -0.719448 -0.300885  0.729201   0.123966   0.256022    0.148807 
C -1.71204  -1.156     0.294826  -0.203193  -0.104079    0.368964 
H -2.86823  -5.12284  -0.508624   0.0708234 -0.102951   -0.162459 
H -1.18218  -4.80538  -0.938326  -0.309755   0.0160178  -0.0544299
H -2.43793  -4.77727  -2.2007     0.0449502  0.0890842   0.0170594
H -4.17059  -2.13907  -0.131813   0.134587  -0.0229722  -0.213376 
H -3.71025  -1.84219  -1.86181   -0.285268  -0.00371057  0.310617 
H -4.4365   -3.38763  -1.33683    0.0169033  0.027933   -0.10554  
H  0.186339 -3.58879  -1.07218    0.282524   0.0379223  -0.0250279
H  1.9563   -2.03557  -0.412999  -0.356569   0.12607     0.107352 
H  1.65187   0.687112  1.59712    0.545852   0.924284    0.603988 
H  2.56426   0.80302  -1.29805   -0.142762  -0.433391   -0.443272 
H  2.35706   3.75605  -0.331081  -0.289481   0.173505   -0.105768 
H  4.09594   5.41819   0.356802  -0.0849863 -0.192303    0.0196162
H  6.80758   2.2145    1.19046   -0.413487  -0.0142984  -0.185451 
H  5.10598   0.581979  0.362036  -0.0171588 -0.20797     0.106002 
H -0.981295  0.623251  1.25568    0.0607687 -0.346281   -0.296508 
H -2.74495  -0.893545  0.519373   0.377909  -0.00868374 -0.106869 
36
Energy=-232.276611198 Properties=species:S:1:pos:R:3:forces:R:3
C -1.21054  -4.7182     2.62592    0.291514    0.357428   0.356458  
N -1.16078  -4.04976    1.35646    0.194925    0.179538  -0.215033  
C -1.96466  -4.56634    0.275889  -0.279688   -0.169204   0.376981  
C -0.429019 -2.90716    1.19669    0.408003    0.397855  -0.585734  
C  0.690144 -2.60427    1.99544   -0.387343    0.145977  -0.3501    
C  1.50195  -1.53264    1.69797    0.975991    1.05962   -0.611487  
C  1.23586  -0.674854   0.613777  -0.524327    1.09225   -2.52313   
C  1.91744   0.349396  -0.339275   1.35371     0.795155   3.29309   
C  1.55204   1.63086   -0.596757  -1.14946    -1.66288   -0.237529  
C  2.31154   2.73347   -1.16101    1.35526    -0.0316181  0.165438  
C  2.05343   3.56601   -2.2645    -0.502764   -0.798799   0.794239  
C  2.8817    4.61003   -2.57706    0.862914    0.34009    0.288571  
C  4.00163   4.84713   -1.76339   -0.561485   -0.33041   -0.355778  
N  4.83428   5.97151   -2.06391    0.332183    1.10001   -0.0258056 
O  5.6891    5.86092   -2.92199   -0.387909   -0.073128   0.346993  
O  4.60165   6.99688   -1.4367     0.226806   -0.656899  -0.342044  
C  4.29079   4.045     -0.671094   0.355273    0.418316  -0.00218167
C  3.45526   2.98687   -0.388852   0.176627    0.1762    -0.356883  
C  0.092018 -0.926902  -0.140586  -1.15563    -0.96046    0.245652  
C -0.691345 -2.03237    0.122897  -0.648226    0.0483689 -0.0381075 
H -0.818871 -4.01616    3.37954   -0.328788   -0.354644  -0.105313  
H -0.571775 -5.60192    2.63625    0.00932017 -0.247609  -0.00199617
H -2.22544  -5.00584    2.9215     0.0548782   0.07655   -0.246997  
H -1.65801  -4.20934   -0.715503   0.251109   -0.318509   0.447472  
H -1.93708  -5.66617    0.329816  -0.0199719   0.333752  -0.203261  
H -2.98719  -4.22449    0.43112   -0.449102   -0.166127  -0.147324  
H  0.931762 -3.25467    2.8178     0.214129    0.1143     0.0872989 
H  2.39827  -1.36738    2.30084   -0.267328   -0.0184648 -0.161709  
H  2.94405   0.0605596 -0.468105   0.475176    0.0612752 -0.482647  
H  0.521669  1.89284   -0.415832  -0.357417    0.0414083  0.193315  
H  1.16488   3.38251   -2.83251   -0.234087   -0.046738  -0.315411  
H  2.71588   5.25074   -3.4356    -0.0946067  -0.142976   0.143825  
H  5.16875   4.2829    -0.0653934 -0.350138   -0.208074  -0.167601  
H  3.68503   2.33423    0.43271   -0.0107638  -0.0439005  0.165537  
H -0.160698 -0.259208  -0.971306  -0.0631175  -0.543397   0.388012  
H -1.57106  -2.19333   -0.498716   0.234332    0.0357489  0.183189  
36
Energy=-232.367160439 Properties=species:S:1:pos:R:3:forces:R:3
C  2.52499   -5.63418    -1.30491    0.20913    -0.455828   -0.433633 
N  2.66145   -4.29366    -1.79902   -0.407829   -0.0200754   0.0402609
C  3.34088   -4.05789    -3.04914    0.131728   -0.116461    0.206816 
C  2.06615   -3.26526    -1.12482    0.131648    0.852045    0.0417815
C  1.78255   -3.32394     0.253003  -0.172989    0.11056    -0.454905 
C  1.33959   -2.21083     0.93176   -0.154403    1.24359     0.693205 
C  1.11635   -0.981972    0.282034   1.16893     3.08768    -1.55716  
C  1.18165    0.550538    0.651709  -2.08474    -1.93741     1.91429  
C  0.746146   1.70459     0.0856197  1.49174    -2.30668    -0.425648 
C  0.485061   2.97621     0.727631  -0.509943    0.588575    0.975181 
C  1.31954    4.09792     0.878731  -0.173821   -0.898112   -0.477754 
C  0.878972   5.23327     1.50369   -0.585954    0.178985    0.389036 
C -0.438623   5.26595     1.98888    0.205888    0.172887   -0.280618 
N -0.921219   6.47744     2.57839    0.507933    0.360151    0.378526 
O -2.11456    6.62708     2.75951    0.337926   -0.13943    -0.118316 
O -0.0600384  7.29234     2.88366   -0.559163   -0.0332016  -0.043944 
C -1.28798    4.17836     1.86284   -0.334666    0.134744    0.0759643
C -0.815648   3.03879     1.24991    0.112226    0.223132    0.147115 
C  1.32886   -0.9336     -1.094      0.223349   -1.17846    -1.04477  
C  1.82528   -2.03279    -1.76519   -0.321244   -0.0143657  -0.618088 
H  2.65009   -6.32985    -2.15025   -0.0404794   0.120274    0.329962 
H  1.53467   -5.80543    -0.88178   -0.00810501  0.0703566   0.034616 
H  3.2832    -5.8725     -0.550964   0.00566885 -0.0385545   0.0331888
H  2.67207   -3.71054    -3.84688    0.0843755   0.0882767   0.149892 
H  4.14654   -3.33109    -2.85952   -0.213274   -0.094113   -0.364437 
H  3.7764    -4.99636    -3.38992    0.112836    0.0726842   0.0503348
H  1.96458   -4.24339     0.78134   -0.0967081   0.00540826  0.169157 
H  1.1929    -2.27662     2.01264    0.0527679   0.0304709  -0.292643 
H  1.29006    0.498025    1.71915    0.310714    0.868826    0.686873 
H  0.610192   1.70529    -0.984218  -0.282328    0.189348   -0.25995  
H  2.30114    4.05191     0.454243   0.381543    0.0220904  -0.0292633
H  1.51102    6.10135     1.65218   -0.0956115  -0.155364   -0.111842 
H -2.30719    4.26341     2.24791    0.39111    -0.109519   -0.142993 
H -1.44946    2.17477     1.17612   -0.111313   -0.149172   -0.0723574
H  1.13363   -0.00115156 -1.63455    0.23168    -0.722506    0.105914 
H  1.9834    -1.94536    -2.83924    0.0613703  -0.0508299   0.306207 
36
Energy=-233.168214486 Properties=species:S:1:pos:R:3:forces:R:3
C  2.00866    5.741    -0.898894   0.799394  -0.229027    0.0847185 
N  1.21827    4.92272  -0.0233718 -0.699836   0.170637   -0.220337  
C  0.5184     5.5441    1.074      0.177154   0.242157   -0.07967   
C  1.04495    3.59485  -0.294014  -0.181402  -0.707258    0.401771  
C  1.98333    2.83968  -1.02302   -0.355835   0.276085   -0.0499591 
C  1.85995    1.47258  -1.13126    0.0346589 -0.241582    0.147237  
C  0.781902   0.773966 -0.555209   2.31843    0.0974973   1.31751   
C  0.912415  -0.695125 -0.355089  -0.966247  -0.553833   -0.790502  
C  1.66412   -1.62225   0.290931  -0.502094   2.03253     0.0413359 
C  1.49605   -3.05173   0.310979  -0.122086  -0.405993   -0.446242  
C  0.332811  -3.67965  -0.168613   0.312551   0.224269   -0.0597397 
C  0.225804  -5.0437   -0.208905   0.266472  -0.3102      0.236101  
C  1.31231   -5.817     0.231593  -0.732632  -0.0430432  -0.388263  
N  1.20433   -7.23997   0.126248   0.55471   -0.184029    0.202518  
O  0.190369  -7.71845  -0.345135   0.181631   0.0469669   0.117589  
O  2.16837   -7.88743   0.513936  -0.460129   0.00503629 -0.172381  
C  2.47238   -5.23364   0.715389   0.224239  -0.158742    0.136682  
C  2.54883   -3.85927   0.767115  -0.164894   0.0603307   0.0941233 
C -0.187759   1.5215    0.109555  -0.181259  -0.239824    0.0602048 
C -0.0363062  2.88451   0.265808  -0.358131   0.0867386  -0.26974   
H  3.05957    5.43892  -0.762768   0.0313903  0.305338   -0.234481  
H  1.9366     6.80093  -0.652965  -0.151928  -0.178722    0.0392685 
H  1.74584    5.59876  -1.95284   -0.0779312 -0.0117913   0.105171  
H -0.516574   5.19551   1.18198    0.382168   0.106303    0.063753  
H  1.09885    5.36054   1.99197   -0.402477   0.0816777   0.0249881 
H  0.471536   6.61615   0.886819   0.0278771  0.038695    0.136903  
H  2.83018    3.34282  -1.45588    0.064634  -0.0754363  -0.150907  
H  2.64248    0.912328 -1.64886   -0.292396   0.156295    0.207494  
H  0.117899  -1.02096  -1.00047   -0.487241  -1.19452    -0.189247  
H  2.42473   -1.25592   0.961988   0.369058   0.092955   -0.0216724 
H -0.455057  -3.05706  -0.539399  -0.325754   0.0822995  -0.0274109 
H -0.669085  -5.54977  -0.552645   0.160429   0.116123   -0.00269864
H  3.29126   -5.88368   1.03348   -0.297393   0.331575   -0.089495  
H  3.42677   -3.39187   1.17264    0.211234   0.0968303  -0.00083825
H -1.0557     1.01157   0.541319   0.398422   0.232969   -0.069824  
H -0.81584    3.42586   0.800113   0.245215  -0.34931    -0.153963  
36
Energy=-232.965062621 Properties=species:S:1:pos:R:3:forces:R:3
C -6.06866  -1.48433   -2.86403   -0.657242  -0.62836    0.21618  
N -5.65612  -1.41795   -1.49375   -0.170467   0.0589738  0.0803553
C -6.59384  -1.74439   -0.468332  -0.365133   0.21359    0.651054 
C -4.37129  -1.10182   -1.14032    1.66181    0.180222   0.385264 
C -4.02373   0.0206286 -0.34899   -1.13807   -1.06963    0.824215 
C -2.7169    0.236559   0.0183515 -0.750362   0.84874    0.121579 
C -1.63321  -0.518281  -0.418587  -0.215311  -0.192101   0.718001 
C -0.306278 -0.285193   0.0719348  0.0503237  0.598645   0.273837 
C  0.121868  0.813821   0.726363  -1.08253   -0.1023    -0.826957 
C  1.46753   1.11181    1.10126    0.219989  -0.95272    0.573682 
C  2.38819   0.167413   1.59132    0.321773   1.0312    -0.0437857
C  3.63995   0.590754   2.01799   -0.202502  -0.159969  -0.253903 
C  4.00065   1.91899    1.85603   -0.363934   1.19069   -0.442615 
N  5.325     2.36478    2.21085   -0.662509  -1.50488    0.31938  
O  6.1069    1.52939    2.60875    0.234344  -0.539807   0.0788609
O  5.58169   3.52227    2.12983    0.205474   1.90529   -0.317671 
C  3.08502   2.87428    1.31419    1.65818   -0.538271   0.528078 
C  1.84557   2.43645    1.00434   -0.954747   1.15848   -0.658104 
C -1.94693  -1.64263   -1.15956   -0.716502  -0.433291  -0.774775 
C -3.27613  -1.90059   -1.49827    0.694603   0.291264  -1.27946  
H -5.32392  -0.967607  -3.41034    0.971382  -0.144981  -0.972097 
H -6.89385  -0.79716   -2.89424   -1.12934    0.0200466 -0.448084 
H -6.37615  -2.49793   -3.32506    0.651812   1.25446    0.880243 
H -7.60977  -1.25196   -0.514575   1.12033   -0.187724  -0.119542 
H -6.71745  -2.80479   -0.495557  -0.725627  -1.10806   -0.194625 
H -6.12437  -1.61304    0.511876  -0.203064   0.604733  -0.0950353
H -4.87036   0.513757   0.164588   0.766092   0.197384  -0.53775  
H -2.55321   1.08236    0.661258   0.159998   0.168425   0.140632 
H  0.36642  -1.0722    -0.144106   0.725908  -0.620419  -0.103348 
H -0.595464  1.6429     0.798343   0.452293  -0.279871   0.148459 
H  2.1441   -0.859897   1.64124   -0.318879  -0.685619   0.116495 
H  4.35532  -0.102835   2.44929   -0.124726   0.13888   -0.126665 
H  3.37607   3.90111    1.11418    0.140474  -0.287661   0.281433 
H  1.11762   3.14496    0.579317   0.360811  -0.312226   0.291365 
H -1.197    -2.338     -1.54764   -0.137935   0.376317   0.317535 
H -3.37791  -2.63998   -2.2766    -0.476723  -0.489453   0.247771 
36
Energy=-230.924816348 Properties=species:S:1:pos:R:3:forces:R:3
C -0.683847  -5.87271  -0.589307   1.19032   -0.298407  -0.72515  
N  0.0748175 -4.70557  -0.249563  -0.237251   0.806213  -0.936801 
C  1.48578   -4.74333  -0.014409   0.747536  -0.871503   0.338625 
C -0.508326  -3.46641  -0.257681  -1.03148    2.01468   -0.340356 
C -0.609635  -2.63417   0.884244   1.57695   -0.840603  -0.332223 
C -1.15186   -1.37515   0.783119   0.361339  -1.01854    0.973434 
C -1.73506   -0.850705 -0.365753   2.89685    1.10835    1.13809  
C -1.94052    0.607403 -0.115268  -1.02444    1.0015    -1.53398  
C -1.22142    1.71589   0.155955   1.62185   -2.47125    2.87311  
C -1.50459    3.1152    0.521177  -1.91521   -0.479067  -0.543508 
C -1.70323    3.82633   1.71888   -0.0252959 -0.46962   -1.12025  
C -2.28237    5.08768   1.6769     0.434921   0.0788161 -0.310166 
C -2.55793    5.66927   0.449555   0.218647  -0.572569  -1.01643  
N -3.08258    7.01167   0.40502   -0.981219  -0.681721  -0.938922 
O -4.16881    7.16215  -0.109788  -0.290129  -0.274219  -0.163112 
O -2.41979    7.90686   0.81925    1.14654    0.923344   0.898695 
C -2.31376    4.96934  -0.773167  -0.538009   2.00588    0.99731  
C -1.84131    3.70758  -0.679939   0.352871   0.0199357 -1.36577  
C -1.61519   -1.62522  -1.50478   -0.376976  -0.145496  -0.281546 
C -1.02212   -2.88622  -1.42598   -1.48541   -0.316711  -0.0431222
H -1.60406   -5.79744  -0.0719732 -1.34882    0.207453  -0.155571 
H -0.170471  -6.6362   -0.0347135  0.325839  -1.03839   -0.192646 
H -0.787613  -6.18512  -1.69661    0.124802   0.654568   1.38559  
H  2.13365   -3.83826  -0.208921  -1.21883   -0.872069  -0.178205 
H  1.55085   -5.00461   1.01903    0.796831   0.183592   1.40545  
H  1.89542   -5.64317  -0.484456   0.209806   0.379108  -0.600713 
H  0.0113108 -2.94185   1.7465    -0.887673   0.255535  -0.227864 
H -1.14099   -0.795231  1.68815   -0.0699086  0.301584   0.132966 
H -2.96171    0.686374 -0.37893   -1.42462    1.20668   -0.0966148
H -0.209182   1.55031   0.549743   0.282451  -0.550152  -0.58492  
H -1.41976    3.41738   2.65154    0.0829201 -0.462171   0.672708 
H -2.49727    5.64228   2.58523    0.136634  -0.165281  -0.148042 
H -2.45622    5.43748  -1.74252   -0.215546   0.0677385  0.344893 
H -1.63663    3.14246  -1.60259   -0.251751   0.351806   0.451148 
H -2.00633   -1.32621  -2.48158    0.187509   0.158812   0.433736 
H -1.20987   -3.49643  -2.29504    0.627949  -0.197827  -0.209847 
36
Energy=-231.712983045 Properties=species:S:1:pos:R:3:forces:R:3
C -3.67455    0.364676  -5.139    -1.35706    0.294899  -0.0378766
N -3.51566    1.36052   -4.11983   0.205636  -0.2272     0.631259 
C -4.02581    2.68602   -4.26408  -0.109584   0.45999   -0.146919 
C -2.87519    1.0435    -2.95152   1.03394   -0.549578   1.84381  
C -1.67916    1.66365   -2.51356  -1.43544    0.899717  -0.470688 
C -1.12965    1.33657   -1.29683   0.882362   0.215186   0.209209 
C -1.59843    0.331337  -0.457291 -1.87696    0.754557   0.72235  
C -1.32317    0.0396804  0.958066  3.2545    -0.30939   -0.391393 
C -0.104355  -0.480639   1.20942  -1.33536   -2.06518   -1.32455  
C  0.447125  -1.11945    2.39984  -0.968358   0.585354   1.19311  
C -0.0805935 -2.12471    3.23088   0.629914   1.03194   -0.220926 
C  0.454851  -2.31511    4.49786   0.452753  -0.0516194 -0.0720746
C  1.5677    -1.58449    4.88298   0.45982    1.13874   -0.851712 
N  2.18125   -1.81173    6.16784   0.514759  -1.09611   -0.477667 
O  3.00284   -2.70003    6.22696   0.166928  -0.183644  -0.329097 
O  1.84733   -1.15943    7.10338  -0.65613    1.14098    0.941981 
C  2.13744   -0.594265   4.02309   0.176006  -1.32359    1.81289  
C  1.52376   -0.37517    2.84016   0.933778   0.670275  -0.964527 
C -2.78631   -0.26319   -0.840821 -0.773814  -0.157164  -1.37879  
C -3.3813     0.095213  -2.05143   0.402867  -1.39429   -0.397387 
H -2.72255    0.203343  -5.57232   1.13887   -1.06674   -0.262095 
H -4.17802    0.935663  -5.89697  -0.836387  -0.253272  -0.731542 
H -4.26188   -0.604014  -4.9128    0.965496   1.48713    0.0142925
H -3.45283    3.39492   -4.93183  -0.24775   -0.673616   0.649354 
H -5.01819    2.57407   -4.64242  -0.865205   0.178968  -0.846814 
H -4.22431    3.12635   -3.28165   0.679379   0.114049  -0.0311817
H -1.40141    2.58577   -3.05787   0.36865   -0.844927   0.342825 
H -0.251877   1.89361   -1.0235    0.293079   0.0638908  0.318472 
H -1.96554    0.301205   1.75653  -0.700084   0.223381   0.23935  
H  0.452044  -0.850173   0.33708   0.0615276  0.721112   0.029486 
H -0.87863   -2.73833    2.90832  -0.682398  -0.285711  -0.274719 
H  0.0386826 -3.04632    5.18412   0.0576533  0.0901562 -0.214817 
H  3.05042   -0.0655474  4.28     -0.298766  -0.123632   0.228408 
H  1.9402     0.37641    2.1515   -0.267087  -0.291923   0.43554  
H -3.28048   -1.05065   -0.264426  0.329767   0.423393  -0.0343061
H -4.1444    -0.597584  -2.36855  -0.597301   0.403874  -0.153261 
36
Energy=-231.307064776 Properties=species:S:1:pos:R:3:forces:R:3
C -0.680357 -1.65662   5.52689  -0.0508451  -0.444855   0.439552  
N -0.854018 -2.37325   4.29837  -0.354551   -0.806918   0.0674522 
C -1.15492  -3.76716   4.36101   0.21217    -0.753121  -0.234719  
C -0.789154 -1.77097   3.07008  -0.0388982   0.98654   -1.42706   
C  0.156159 -2.11322   2.07202  -0.875313   -1.12884    0.786145  
C  0.117666 -1.50759   0.838698  0.618955   -0.286747  -0.621075  
C -0.735287 -0.465071  0.491287 -3.09323    -1.05989   -1.75243   
C -1.32739  -0.151951 -0.909513  2.95505     1.73185    0.719056  
C -1.22512   1.14724  -1.25744   0.703671    1.91832    1.95444   
C -1.27475   1.96215  -2.46948  -0.516614   -1.15958   -0.467416  
C -0.594499  3.09307  -2.95728  -0.822939   -0.760959   0.228605  
C -0.914289  3.59462  -4.21202  -0.0073422  -0.228214   0.183699  
C -1.82178   2.91208  -5.00646  -0.71915    -1.05211    0.00884939
N -2.10042   3.36515  -6.34648   0.517345    0.962436   1.10917   
O -1.74002   4.48228  -6.64598   0.349565    0.425058   0.0732113 
O -2.69564   2.64542  -7.08127  -0.879161   -1.34001   -0.971725  
C -2.48112   1.73467  -4.53366   0.350663    1.21023   -1.51164   
C -2.21179   1.33985  -3.27052  -0.903461   -1.18486   -0.606433  
C -1.69411  -0.137512  1.43202   0.00390423  0.0800136  1.75869   
C -1.69694  -0.779843  2.67115   0.471939    1.56301    0.521801  
H -0.641794 -0.639426  5.23719  -0.573255    1.29584    0.186957  
H  0.342668 -1.86135   5.78292   0.698881   -0.323444   1.10891   
H -1.36773  -1.8653    6.43158   0.703661    0.166458  -1.72154   
H -0.41503  -4.43588   4.89215  -0.434641    0.774401  -0.572414  
H -2.10581  -3.84725   4.84046  -0.771213   -0.35959    0.986771  
H -1.39262  -4.14102   3.35992   0.658618   -0.0679159 -0.0208876 
H  0.706107 -3.05652   2.24943   0.155897    0.955473  -0.261488  
H  0.839388 -1.86591   0.127203  0.110886   -0.0154341 -0.410292  
H -1.47317  -0.891931 -1.65097   0.20648    -0.849642  -0.259327  
H -1.20837   1.86893  -0.429193  0.81985    -0.437029   0.368387  
H  0.156311  3.56899  -2.38525   0.51247     0.317943   0.531365  
H -0.446146  4.49513  -4.59769  -0.0449809  -0.226449   0.0817868 
H -3.13874   1.149    -5.16896   0.080821    0.428039  -0.040465  
H -2.69804   0.433558 -2.87715   0.1224      0.616797  -0.363893  
H -2.44301   0.64568   1.2827    0.305592   -0.428012  -0.177834  
H -2.30691  -0.278401  3.40555  -0.473221   -0.518777   0.305786  
36
Energy=-230.919935953 Properties=species:S:1:pos:R:3:forces:R:3
C -6.66966   2.2304     -0.539458    -0.28005    0.138775   0.660313 
N -5.84889   1.17887    -1.06765     -0.978111  -1.35357   -1.2753   
C -6.30772   0.515488   -2.24541     -0.109195  -0.748696  -0.441311 
C -4.65973   0.777108   -0.5198       1.37677   -0.215778   0.97889  
C -4.42867  -0.520018    0.000734519 -0.68993    0.0918666 -1.39043  
C -3.1872   -0.869085    0.476435    -0.60591   -0.703902   0.315314 
C -2.10929   0.00159356  0.599248     3.09879   -1.66351   -3.03895  
C -0.682841 -0.690952    0.365036    -1.04911    2.22733    2.77008  
C  0.47395  -0.00185127  0.285085    -0.360614   1.75703   -3.38057  
C  1.92516  -0.272824    0.319189    -1.00095   -1.91775    0.128558 
C  2.99326  -0.313604   -0.595772    -0.600228  -0.126281   0.843851 
C  4.19222  -0.905338   -0.220893    -0.232372   0.424188   0.133045 
C  4.35302  -1.35096     1.08145     -0.58052   -0.18062    0.870846 
N  5.6211   -1.9027      1.49018     -1.32999    0.0883739  1.13325  
O  5.65743  -2.42416     2.58303     -0.116703  -0.28669    0.456083 
O  6.56951  -1.78606     0.783673     1.20521    0.237066  -1.41356  
C  3.28577  -1.26858     2.02949      2.03256   -0.29472   -0.277886 
C  2.10684  -0.775564    1.59246     -0.247272  -0.0166211  1.56366  
C -2.29431   1.26245     0.062933    -0.780614   0.906837  -0.0761747
C -3.53618   1.61407    -0.46827      0.0347696  0.990343   1.52552  
H -6.02894   3.07149    -0.585684    -0.0310103  1.81793   -0.381444 
H -6.67869   2.00613     0.511098    -0.87185    0.0390195  0.95456  
H -7.74369   2.43249    -0.913763     2.0717    -0.775664   0.151565 
H -7.23808  -0.11945    -2.15582      0.865858   0.442444   0.138042 
H -6.47641   1.2833     -2.96824     -0.731255   0.68656   -0.729285 
H -5.48498  -0.0352736  -2.71255     -0.192629  -0.491563   0.409553 
H -5.19396  -1.27464    -0.261197     0.495567   0.350766   0.754579 
H -3.08953  -1.88834     0.80367      0.253181  -0.308184   0.0742355
H -0.691084 -1.67434     0.754208     0.110782  -0.966166   0.0653015
H  0.428661  0.957119   -0.249184    -0.730717   0.363988   0.542126 
H  2.89965   0.0980769  -1.56489     -0.222687   0.187392  -0.777431 
H  5.01897  -1.00007    -0.918272    -0.181297   0.0714359  0.135919 
H  3.41844  -1.54615     3.07085      0.219535  -0.171611  -0.350914 
H  1.26585  -0.692806    2.29845      0.524141  -0.192912  -0.333568 
H -1.52449   2.03954     0.0689771   -0.166253  -0.511735  -0.05317  
H -3.64617   2.6763     -0.618031    -0.199578   0.104635  -0.685301 
36
Energy=-231.038802315 Properties=species:S:1:pos:R:3:forces:R:3
C -1.52963    1.2613     5.78459  -1.35953   -0.718313   0.61982   
N -1.16409    0.17476    4.92159  -0.741652   0.0620632 -0.548104  
C -0.734643  -1.08404    5.44744   0.81696    0.165403   0.451003  
C -1.31155    0.312146   3.56696  -0.376871   0.0592321 -2.18563   
C -0.233772   0.278629   2.64817  -0.0940124 -1.32276    1.18948   
C -0.467846   0.359364   1.29611   1.13044    0.0220983  1.01336   
C -1.71201    0.586646   0.716913  1.90488   -2.26938   -0.226645  
C -1.6079     0.430559  -0.740786 -1.43939    0.427535  -1.13031   
C -0.996478  -0.391122  -1.61852   3.69272   -1.5986     1.90061   
C -0.76572   -0.544758  -3.06979  -1.44972    1.67814    0.527251  
C  0.230682  -1.01475   -3.94497  -0.86185    0.520617   0.749417  
C  0.0952031 -0.804749  -5.31089  -0.404627  -0.164171   0.0892035 
C -1.06781   -0.230452  -5.79887  -1.07415    0.583044   0.684606  
N -1.26572   -0.0674371 -7.21766   0.474953  -1.29199    0.13192   
O -1.20128   -1.06755   -7.89824   0.110062  -0.464341   0.0635056 
O -1.45216    1.01977   -7.65975  -0.43696    1.66386   -0.197063  
C -2.10491    0.206107  -4.91659   0.61221   -0.258643  -1.98442   
C -1.88677    0.070774  -3.59069  -1.59359    0.39391   -0.44906   
C -2.78659    0.58419    1.5869   -0.375667   0.461757   0.160224  
C -2.56691    0.453686   2.95904  -0.279985   1.41739   -0.216507  
H -0.64419    1.79159    6.01886   0.806386   1.41846   -0.135487  
H -1.71579    0.713946   6.69001  -0.85506    0.199314   1.00741   
H -2.43291    1.93608    5.53314   1.53152   -1.21236   -0.00252253
H -1.47075   -1.80019    5.91863   0.326873   1.05714   -0.391313  
H -0.2407    -1.57315    4.63671  -0.034858  -0.768698  -0.712964  
H  0.109682  -0.875479   6.11233  -0.236316  -0.231739   0.726843  
H  0.72369   -0.0916778  3.06032  -0.338748   0.73883   -0.506686  
H  0.403308   0.273677   0.672217  0.0874283  0.0344483 -0.306225  
H -2.2805     1.17103   -1.08413  -0.854122   0.742741  -1.26282   
H -0.214945  -1.04347   -1.20529  -0.333482  -0.225733   0.976941  
H  1.08201   -1.52512   -3.58138   0.698051  -0.26808    0.370651  
H  0.868879  -1.10814   -6.00961  -0.150685  -0.020285   0.217058  
H -3.05068    0.590873  -5.28613   0.36316    0.0328822 -0.198274  
H -2.66767    0.391458  -2.88364   0.410791  -0.129101  -0.697021  
H -3.82257    0.727725   1.26647   0.44567   -0.157921  -0.124263  
H -3.42762    0.71943    3.55184  -0.120829  -0.576736   0.39602   
36
Energy=-231.554470789 Properties=species:S:1:pos:R:3:forces:R:3
C  4.63796    1.07283    0.674903   0.364064    0.844072   -0.679181 
N  3.38336    1.7097     0.405391  -1.12926    -0.0268824  -0.446599 
C  3.30307    3.05723   -0.0662226  0.680494    0.780367   -0.0233813
C  2.19554    1.03341    0.491276  -1.6459     -1.36141    -0.151753 
C  1.14737    1.38817    1.37579    0.778229    1.24775    -0.876747 
C -0.0419255  0.69921    1.35893    0.611962    0.649716    1.01686  
C -0.292931  -0.434765   0.593317  -2.51324     2.47887    -1.7652   
C -1.84702   -0.503709   0.474378   2.04848    -2.36902    -0.357704 
C -2.76635   -0.388491  -0.505917   1.92163     1.30358     0.592223 
C -4.11881   -0.84785   -0.447747   0.0475062  -0.709524    0.687713 
C -4.56382   -1.89786    0.376324  -0.605332    0.476348   -0.783457 
C -5.863     -2.36914    0.241317   0.0395318   0.130927   -0.0429636
C -6.73215   -1.72877   -0.627617   0.308179    0.850074   -0.969777 
N -8.10191   -2.16662   -0.733864  -0.0694355   1.2449      0.619007 
O -8.95072   -1.35662   -0.432207  -0.0578262   0.514681   -0.0413485
O -8.34352   -3.28122   -1.0678     0.129881   -1.64004    -0.466704 
C -6.29808   -0.630114  -1.43329   -1.50671    -1.14851     0.860583 
C -4.99991   -0.26957   -1.34007    0.480009    1.34499    -0.75785  
C  0.697547  -0.779979  -0.307463   0.354684   -0.241506   -0.242896 
C  1.89157   -0.0577539 -0.334857   0.435463   -1.44247     0.811248 
H  4.39806    0.18179    1.19316   -0.00348087 -1.32143    -0.0891617
H  5.05094    1.68715    1.45343    1.10139     0.542401    0.285289 
H  5.40829    0.933452  -0.174599  -1.33935     0.168363    0.944427 
H  2.32847    3.62257    0.0190656  0.975657   -1.20217    -0.0885064
H  4.0506     3.56012    0.507177   0.446773    1.1452      0.78072  
H  3.72671    3.13004   -1.07304   -0.587847   -0.0354524  -0.522877 
H  1.24505    2.38562    1.84406   -0.180606   -0.909386    0.224861 
H -0.798146   1.06991    2.02692   -0.361402   -0.00160623  0.103208 
H -2.05787   -1.07756    1.33741   -1.12162    -0.45623     0.938561 
H -2.53168    0.326802  -1.30617   -0.0249396  -0.67888    -0.0229057
H -3.92639   -2.3356     1.09709    0.527858   -0.322329    0.401549 
H -6.22299   -3.21131    0.824397   0.103305    0.17847    -0.0692877
H -6.98402   -0.0728129 -2.06415    0.0106088  -0.382224    0.123922 
H -4.63415    0.576555  -1.94242   -0.209909   -0.488445    0.211481 
H  0.623826  -1.63372   -0.98734   -0.26314     0.379573    0.247836 
H  2.67637   -0.559416  -0.878245   0.254303    0.457221   -0.451191 
36
Energy=-230.638777773 Properties=species:S:1:pos:R:3:forces:R:3
C -2.63387   -0.872459     5.69986 -1.37214   -0.526523     0.0150034
N -2.30911   -1.60002      4.50782  0.284377   0.491806    -0.217187 
C -2.47828   -3.01557      4.43738  0.240648  -0.65615     -0.0388682
C -1.85399   -0.929617     3.40371  0.645592   0.890477    -1.61078  
C -0.576917  -1.13533      2.82608 -0.846298  -1.29399      0.364096 
C -0.215693  -0.470227     1.67868  0.826893  -0.428998     0.910746 
C -0.978593   0.511981     1.05553 -0.383858  -2.77026     -3.33269  
C -0.538545   0.508093    -0.45912 -1.04198    2.4471       1.24267  
C -1.19983    0.433802    -1.63241 -3.38363   -1.93312      0.529967 
C -1.03893    0.814367    -3.04185  1.64341    0.19192      0.82111  
C -1.84652    0.94041     -4.18709  0.816713  -0.266988     0.97624  
C -1.26935    1.31788     -5.39231  0.306186   0.0841256    0.160348 
C  0.0714957  1.6666      -5.42482  0.830774  -0.282626     1.03651  
N  0.674228   2.1218      -6.65308 -0.286506   1.24049      0.498201 
O  0.881379   3.31194     -6.7438   0.082979   0.307165     0.32416  
O  0.909124   1.34391     -7.52022  0.153936  -1.38407     -0.885211 
C  0.886378   1.58579     -4.25264 -0.158341   0.657179    -2.02653  
C  0.305121   1.11999     -3.12609  1.46234    0.575071     0.223005 
C -2.24542    0.704965     1.57469 -0.503365   0.151706     0.346386 
C -2.64328   -0.000508402  2.71138  0.281249   1.58267      0.660001 
H -1.72159   -0.563743     6.13862  0.878778   1.25515      0.42175  
H -2.93842   -1.67594      6.34462 -0.841641  -0.0834046    0.758425 
H -3.44715   -0.052513     5.67237  1.291     -1.19388     -0.282325 
H -2.10787   -3.62975      5.31048 -0.0779437  0.813021    -0.820965 
H -3.52305   -3.1919       4.30379 -1.21524   -0.51467      0.373492 
H -2.08024   -3.38289      3.48602  0.552706   0.0219339    0.357036 
H -0.0406758 -2.03585      3.17995  0.134831   0.923941    -0.150318 
H  0.750287  -0.726493     1.28281  0.237725  -0.00118835  -0.295132 
H  0.382565   1.02432     -0.39874  1.1722     0.506107    -0.417057 
H -2.07746   -0.226898    -1.65091 -0.554313   0.41982      0.926188 
H -2.88598    0.75235     -4.14707 -0.778145  -0.229883     0.102691 
H -1.85304    1.37484     -6.30604  0.0305084 -0.000766253  0.258957 
H  1.91836    1.92348     -4.24484 -0.198368  -0.149604    -0.319233 
H  0.902851   1.05073     -2.20389 -0.183939   0.0345952   -0.864245 
H -2.95978    1.42757      1.16963  0.38901   -0.349408    -0.111514 
H -3.52887    0.406548     3.17279 -0.436139  -0.528758     0.0650801
36
Energy=-230.982171764 Properties=species:S:1:pos:R:3:forces:R:3
C -1.37862  -0.196133   5.74174   0.954305   0.851029   0.58528  
N -1.73749   0.854965   4.83518   0.0643073 -0.145484  -0.657474 
C -2.04527   2.17207    5.29147  -0.253346   0.447158   0.191462 
C -1.76773   0.612872   3.48754  -0.0148769 -0.407952  -2.04691  
C -2.9345    0.723201   2.6917    0.495864   1.1451     1.01967  
C -2.87232   0.526383   1.33274  -0.790151   0.0984788 -0.501918 
C -1.74068   0.106503   0.641263  1.9622     2.75895   -1.51257  
C -1.3402    0.456261  -0.818397 -1.75403   -3.06285    0.312099 
C -0.940354 -0.612754  -1.53725   0.909199  -2.66698    1.32794  
C -0.745399 -1.00137   -2.93643  -0.134914   1.51663   -0.115695 
C -0.763849 -2.19216   -3.68566   0.251535   1.1203     0.609785 
C -0.51745  -2.14433   -5.05137  -0.100435   0.356279   0.0222146
C -0.362348 -0.915005  -5.67206  -0.0668088  0.981459   0.755225 
N -0.194421 -0.858142  -7.10302   1.32975    0.345176   0.210632 
O  0.939087 -0.816976  -7.52851   0.318497  -0.117611   0.25566  
O -1.16004  -0.804164  -7.7936   -1.54489   -0.0753152 -0.600567 
C -0.390077  0.30207   -4.92205   0.12911   -0.944067  -2.01386  
C -0.534527  0.200416  -3.58312  -0.0953478  1.45636   -0.355123 
C -0.578537  0.0290349  1.38628   0.346325  -0.491626   1.63342  
C -0.618259  0.274591   2.75966   0.287022  -1.66058    0.0947912
H -2.17343  -0.894971   5.74278  -0.403924  -1.48423   -0.316934 
H -1.50875   0.300953   6.68515   0.58314   -0.0151828  0.961297 
H -0.328446 -0.673889   5.68374  -1.54836    0.798172  -0.251533 
H -2.99684   2.3077     5.88548   0.669781  -0.287461  -0.675929 
H -1.21393   2.47823    5.88781   0.531027   0.374095   1.08592  
H -1.98117   2.88303    4.46148  -0.621824  -0.269297  -0.105172 
H -3.78618   1.23757    3.17522   0.216761  -0.820998  -0.529493 
H -3.7945    0.681227   0.802541 -0.183855   0.0670376 -0.390697 
H -1.66547   1.33562   -1.30779  -0.604595   0.715462   0.0934504
H -0.49258  -1.43804   -0.966706 -0.852645  -0.0766449  0.624409 
H -0.961649 -3.12399   -3.22741  -0.0932464 -0.667698   0.445141 
H -0.473068 -3.04873   -5.65046  -0.0859708  0.139108   0.209075 
H -0.342533  1.27495   -5.40197   0.164836  -0.335722  -0.128505 
H -0.565983  1.11872   -2.97626   0.181961  -0.502972  -0.613283 
H  0.388211 -0.264888   0.967302 -0.485875   0.270516  -0.0296365
H  0.268635 -0.0591665  3.27432   0.239473   0.591349   0.407828 
36
Energy=-230.895132897 Properties=species:S:1:pos:R:3:forces:R:3
C  4.00812  -2.58341    -1.23133   -0.430071   0.169632   0.820291  
N  3.02515  -1.69281    -1.78451    0.767951   0.954139  -0.759365  
C  3.12616  -1.32895    -3.16155    0.158998   0.424419  -0.548516  
C  2.01301  -1.12674    -1.05596   -1.21422    0.902929   1.38058   
C  1.89814   0.264051   -0.812269   0.270028  -0.423504  -1.45335   
C  0.817761  0.764314   -0.125331   0.917343   0.699348  -0.0295162 
C -0.17057  -0.00938428  0.474383  -3.65662    1.43871   -2.8631    
C -1.56437   0.775614    0.469323   1.60806   -1.83287    2.47167   
C -2.80716   0.254252    0.524769  -0.102471  -3.37765   -1.23157   
C -4.1399    0.617438    1.01061    0.884857   1.35419   -0.0802229 
C -5.26982  -0.0588063   1.50623    0.721708   0.679306  -0.544663  
C -6.39114   0.668552    1.88275    0.308086   0.0221401 -0.089226  
C -6.34157   2.05338     1.86422    0.593974   0.779655  -0.478998  
N -7.4805    2.81511     2.31376    1.55419    0.613607   0.212907  
O -7.25749   3.94537     2.68838    0.224874   0.530925  -0.00858271
O -8.55644   2.31139     2.34259   -1.47063   -1.11443   -0.15013   
C -5.17801   2.74673     1.40602   -1.77814    0.149824   0.871367  
C -4.14793   1.99732     0.957416   0.458541   1.59401    0.083321  
C -0.105064 -1.3667      0.2194     0.422674  -0.845354  -0.0495868 
C  0.961187 -1.88233    -0.519031   0.455652  -0.56483    1.61061   
H  3.8111   -3.4907     -1.73936    0.888908  -1.36866   -0.795841  
H  3.57515  -2.76285    -0.264693   0.482884  -0.129306   1.05969   
H  5.13121  -2.33438    -1.12571   -1.79911    0.163607  -0.544577  
H  3.76123  -0.431168   -3.42119   -0.611826  -0.649737   0.338111  
H  3.52337  -2.19155    -3.65006    0.85102   -0.543394  -0.562559  
H  2.13298  -1.2681     -3.61801   -0.0429839  0.653953   0.255815  
H  2.55093   0.905471   -1.4337    -0.280184  -0.150688   0.921253  
H  0.78695   1.83478    -0.0322929 -0.221966   0.319956   0.0582339 
H -1.36388   1.72111     0.898763  -0.0276646  1.02685    0.409061  
H -2.97147  -0.664648   -0.054665   0.795392  -0.591752   0.490493  
H -5.28113  -1.11193     1.59699    0.0672803 -0.812146  -0.0186715 
H -7.29796   0.17617     2.22049    0.226658   0.0704118 -0.0313377 
H -5.09691   3.82853     1.45324   -0.3861    -0.227731  -0.0375034 
H -3.2343    2.49953     0.603016  -0.759519  -0.140158   0.157288  
H -0.828924 -2.0891      0.607604   0.0926161  0.499152  -0.196089  
H  1.05143  -2.95392    -0.438973   0.0298091 -0.274557  -0.667293  
36
Energy=-233.583720155 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0712115 -2.74405    4.81472    0.237186  -0.35117    -0.711353 
N  1.17665   -2.12697    4.41953    0.0828143 -0.939255    1.90485  
C  2.37515   -2.62127    5.06004    0.250174   0.784147   -0.787923 
C  1.24081   -1.42331    3.26547   -0.246174   0.398905   -1.33858  
C  0.675556  -1.90775    2.06264    0.493961   0.162145    0.275631 
C  0.766022  -1.20685    0.894987  -0.196222   0.188705   -0.0470277
C  1.33649    0.0720639  0.846026  -0.264913  -0.60921     0.0847677
C  1.38507    0.845111  -0.354959   0.560474   0.69113     0.131108 
C  0.868287   0.503722  -1.54667   -0.189922   0.250446   -0.258274 
C  0.978867   1.24354   -2.77734    0.370882   0.202822    0.171069 
C  1.93128    2.26179   -2.95929   -0.357528  -0.420128    0.968533 
C  2.04692    2.93145   -4.12439    0.548531   0.574573   -1.03607  
C  1.22491    2.60966   -5.19634   -0.819868   0.117168   -0.132567 
N  1.25582    3.34329   -6.42035    0.69553    0.261791   -0.220855 
O  2.10342    4.22859   -6.5185    -0.582212  -0.433232   -0.042114 
O  0.473211   3.03396   -7.30693    0.275087   0.211786    0.342544 
C  0.237797   1.63511   -5.04113    0.351227   0.155439   -0.563364 
C  0.168953   0.935906  -3.86785   -0.799171  -0.931677   -0.110999 
C  1.87579    0.541206   2.04216    0.181824   0.420162   -0.302295 
C  1.83822   -0.158714   3.21761   -0.0876155 -0.158872   -0.0352801
H -0.655181  -2.00683    5.33927   -0.252135   0.104593    0.772996 
H  0.0664786 -3.68651    5.383     -0.0699029  0.718767   -0.349923 
H -0.614141  -2.91308    3.89396   -0.435018  -0.573357   -0.064391 
H  3.16756   -1.95394    4.73496    0.355029   0.0643661   0.133387 
H  2.34451   -2.615      6.14006   -0.303986  -0.0274398   0.208217 
H  2.62951   -3.60979    4.6811    -0.037618  -0.367036    0.134569 
H  0.265622  -2.89315    1.98716   -0.203532  -0.342241    0.297455 
H  0.367192  -1.66727    0.0117043 -0.0538928 -0.00596496 -0.250575 
H  1.91413    1.80031   -0.232078  -0.163287  -0.394923   -0.21914  
H  0.245473  -0.364347  -1.62876   -0.0940134 -0.379742    0.0314656
H  2.55496    2.54635   -2.1399     0.293996  -0.0120542   0.290536 
H  2.81979    3.67293   -4.25849   -0.0576412  0.13548    -0.0360614
H -0.39036    1.44671   -5.90478   -0.0422071 -0.15296     0.265982 
H -0.543547   0.100269  -3.81159    0.271737   0.477094    0.163399 
H  2.35162    1.50291    2.01536    0.0804886  0.358847    0.137631 
H  2.20766    0.317566   4.10787    0.207916  -0.179106    0.192648 
36
Energy=-233.040682846 Properties=species:S:1:pos:R:3:forces:R:3
C  3.40016  -5.19815   0.539672 -0.570706   -0.637458  -0.032724  
N  2.03286  -4.77569   0.311227  0.599972   -0.414233  -0.336202  
C  0.926726 -5.63831   0.664556  0.474879    0.573846   0.626436  
C  1.83181  -3.45208   0.114352 -0.11581     1.72741   -0.0691263 
C  2.44864  -2.47347   0.928487 -0.554973   -0.539638  -0.16639   
C  2.22187  -1.14039   0.743177 -0.15126     0.34182   -0.248227  
C  1.4452   -0.666643 -0.322565  0.437966   -1.12109    0.882356  
C  1.28604   0.734552 -0.557738 -0.198456    1.13643   -0.730229  
C  0.896791  1.65604   0.338446  0.598123   -0.226476   0.0636714 
C  0.637061  3.05387   0.10693   0.00503933  0.372622  -0.787682  
C  1.1249    3.71738  -1.03272   0.224009   -1.20728    0.560436  
C  0.84166   5.01255  -1.28089  -0.541386    1.36202   -0.534551  
C  0.030117  5.72663  -0.409215  0.440365   -0.412553   0.613678  
N -0.224215  7.11755  -0.605112 -0.777426    1.27112   -0.306913  
O -1.19758   7.41852  -1.29343   0.952176   -0.299801   0.523767  
O  0.501597  7.92489  -0.043353 -0.406164   -0.668009  -0.393404  
C -0.437441  5.11591   0.755538 -0.242973    0.959076  -0.614932  
C -0.178004  3.78946   0.963904 -0.335838   -0.683305   0.945839  
C  0.856387 -1.64267  -1.12403  -0.0567442   0.739198  -0.321713  
C  1.03099  -2.98679  -0.934737  0.173923   -0.0838545  0.255124  
H  3.41567  -5.68091   1.50215   0.626795    0.0337164  0.814536  
H  4.18142  -4.41977   0.421786 -0.89004    -0.475604   0.0884399 
H  3.53537  -6.00479  -0.168973  0.686718   -0.231734  -0.468117  
H  0.260963 -5.01696   1.25581  -0.492964   -0.0288757  0.122275  
H  0.365263 -6.05201  -0.160694  0.118543   -0.170379  -0.413212  
H  1.28516  -6.42411   1.3275    0.0138779  -0.201836  -0.174631  
H  3.01588  -2.73606   1.79685   0.305742   -0.445096   0.126738  
H  2.67628  -0.461819  1.43909   0.0996378   0.364264   0.0424301 
H  1.48128   1.02148  -1.60032  -0.472318    0.0102293  0.313225  
H  0.832896  1.39683   1.37619  -0.381336   -0.453077   0.329222  
H  1.77455   3.19686  -1.70232   0.198595   -0.257863  -0.239916  
H  1.18356   5.48643  -2.18844   0.12317     0.076039   0.00569697
H -1.04408   5.73207   1.40999   0.04166    -0.348274   0.117997  
H -0.649877  3.30624   1.83163   0.410494    0.15169   -0.382217  
H  0.226342 -1.29941  -1.92229  -0.153196    0.0349523 -0.357722  
H  0.60302  -3.66361  -1.65212  -0.190092   -0.247998   0.146039  
36
Energy=-233.008715358 Properties=species:S:1:pos:R:3:forces:R:3
C  0.00201546  4.74949   3.21493  -0.0289025   -0.486689   -0.471368 
N -0.70676     3.52481   2.90996  -0.658642     1.33122     1.2507   
C -2.14704     3.54979   3.03627   0.433467    -0.759135   -0.638979 
C -0.0869084   2.57543   2.17133   0.903008    -0.89896    -1.26205  
C  0.660068    2.8984    1.0143   -0.749895    -0.0901403   0.493863 
C  1.26128     1.93492   0.257273  0.315566    -0.565052    0.0705626
C  1.2532      0.586701  0.638981 -0.986433     1.77014     0.421263 
C  1.96647    -0.382105 -0.13502   0.798608    -1.74058    -1.08854  
C  1.47847    -1.05689  -1.18873  -0.000410108  1.23569     0.740688 
C  2.08077    -2.12344  -1.94921   1.41372     -0.823445   -0.214491 
C  3.192      -1.9102   -2.78391  -1.05661      0.909583    0.746016 
C  3.80927    -2.92433  -3.42408   1.03745     -1.20396    -0.500465 
C  3.36383    -4.22847  -3.25344  -0.817459     0.160379   -0.152718 
N  3.94162    -5.31435  -3.9777    0.919245    -0.89807    -0.151289 
O  5.14283    -5.52183  -3.81687  -0.943335     0.332344   -0.282052 
O  3.20918    -5.99917  -4.67681   0.351498     0.493348    0.506446 
C  2.2369     -4.47585  -2.4679    0.751655    -0.588922   -0.556043 
C  1.65523    -3.44007  -1.79039  -0.946294     0.0285097   0.754927 
C  0.52539     0.286812  1.78878   0.439829    -0.681703   -0.520868 
C -0.123695    1.22667   2.54266   0.0393495    0.464056   -0.0332413
H -0.162666    4.95012   4.26006  -0.389762     0.587658    0.364235 
H -0.256553    5.60185   2.55405   0.0786052   -0.282886    0.41355  
H  1.05386     4.50347   3.1499    0.335333     0.252826   -0.32098  
H -2.47714     2.5578    2.74318  -0.275842    -0.176663    0.0696623
H -2.511       3.75041   4.03362   0.158115     0.24314     0.299058 
H -2.57693     4.24343   2.31549  -0.175825     0.369538    0.0245474
H  0.682069    3.89042   0.614104 -0.0495067    0.49237     0.244289 
H  1.75792     2.25145  -0.639611  0.244557    -0.119138   -0.271332 
H  2.97881    -0.590927  0.237787 -0.349117    -0.238002   -0.164836 
H  0.545889   -0.761125 -1.62576  -0.717988     0.133629    0.255448 
H  3.53455    -0.912515 -2.95315   0.113044     0.448844    0.0828181
H  4.69236    -2.74377  -4.01792  -0.00922002  -0.00724368 -0.137224 
H  1.92128    -5.5107   -2.39415  -0.191556     0.229844    0.171103 
H  0.839116   -3.67915  -1.09332   0.315559     0.295767   -0.399887 
H  0.475466   -0.746316  2.07541   0.0143277   -0.315874    0.215329 
H -0.591906    0.912889  3.4582   -0.316133     0.0975908   0.041854 
36
Energy=-233.239409077 Properties=species:S:1:pos:R:3:forces:R:3
C  5.63172  -1.35863    3.27928    0.936433  -0.235584  -0.618379  
N  5.58327  -0.946603   1.89062    0.125835   0.550435   0.109085  
C  6.7084   -1.10616    0.992865   0.458208   0.601713   1.54878   
C  4.35388  -0.792314   1.34664   -1.89112   -0.0903944 -0.55521   
C  3.33049  -1.75173    1.52884    0.536635   0.312241  -0.27035   
C  2.10033  -1.60501    0.956105  -0.248691   0.230513  -0.0855968 
C  1.75435  -0.451526   0.239701   0.585792  -0.746553   0.0677303 
C  0.446666 -0.341791  -0.33323   -0.501142  -0.0976364 -0.127688  
C -0.106982  0.833068  -0.675243  -0.244634  -0.0979668 -0.381198  
C -1.44557   1.04437   -1.16273   -0.319282  -0.332357   0.0855689 
C -2.46588   0.0910946 -0.997652   1.29933   -0.109734   0.097824  
C -3.72357   0.308466  -1.43384   -1.47967    0.266715  -0.00424194
C -4.04845   1.50995   -2.04964    0.550712   0.021691  -0.563965  
N -5.34777   1.74006   -2.59406   -1.14337    0.367856   0.131147  
O -6.28929   1.78108   -1.80433    0.719885  -0.261661  -0.626768  
O -5.44649   1.92707   -3.79799    0.187807  -0.0783744  0.700635  
C -3.05337   2.46334   -2.27121   -0.978578  -0.0288493 -0.0845428 
C -1.79658   2.24296   -1.77917    0.768805   0.905146  -0.0282595 
C  2.7688    0.490553   0.0814187 -0.476125   0.346084  -0.258519  
C  4.02434   0.349318   0.607403  -0.0732187 -0.199783   0.156397  
H  5.67502  -2.43455    3.29294   -0.437706  -0.783973   0.602563  
H  4.8473   -0.938339   3.94123    0.461107  -0.244956  -0.857597  
H  6.62014  -1.04487    3.58864    0.178831   0.327794   0.707231  
H  7.53598  -1.23089    1.68457    0.574886  -0.138682  -0.203762  
H  6.68493  -1.95944    0.330451  -0.386145  -0.262808  -0.192423  
H  6.90285  -0.187568   0.441653  -0.204818  -0.0194014 -0.229274  
H  3.51257  -2.68736    2.01484    0.34917   -0.135696   0.406436  
H  1.39662  -2.40407    1.08855   -0.355988  -0.115966  -0.0465468 
H -0.112276 -1.27857   -0.465326   0.228707   0.463178   0.280579  
H  0.486501  1.72517   -0.66503    0.216134   0.274241   0.232738  
H -2.23292  -0.851888  -0.552818   0.108382  -0.291852   0.266613  
H -4.50269  -0.415498  -1.24958   -0.0469823 -0.0739734 -0.0991468 
H -3.36216   3.36967   -2.78032    0.338597  -0.0218526  0.0762585 
H -1.06187   3.05597   -1.87034   -0.229576  -0.527086  -0.0169082 
H  2.53407   1.36332   -0.497539   0.093682   0.315846  -0.102485  
H  4.7169    1.16496    0.502606   0.298111  -0.0883154 -0.116729  
36
Energy=-233.078238525 Properties=species:S:1:pos:R:3:forces:R:3
C  1.7902    -2.07486    5.26329   0.17297    -0.0819096   -0.681548 
N  2.71681   -1.31041    4.45618   0.467049   -0.440175     1.77126  
C  4.08935   -1.2533     4.90803  -0.17476     0.000522477 -0.987794 
C  2.39213   -1.00591    3.1783   -0.621462   -0.0281429   -1.5669   
C  1.82687   -1.96248    2.30283   0.560084    0.384038     0.358626 
C  1.52577   -1.65827    1.00682  -0.117895    0.378694    -0.373164 
C  1.6688    -0.358553   0.503092  0.602021   -0.670086     1.24096  
C  1.34664   -0.0683681 -0.860988 -0.340458    0.651811    -1.5162   
C  0.497081   0.905176  -1.22741   0.813222   -0.122087     0.635871 
C  0.0511432  1.2675    -2.5493    0.164933   -0.377694    -1.3882   
C  0.956535   1.59666   -3.57349   0.0983314  -0.242868     1.51198  
C  0.547156   1.85704   -4.83201  -0.396077    0.181546    -1.51412  
C -0.801759   1.78483   -5.15379  -0.0600077   0.373585     0.610768 
N -1.26913    2.12295   -6.4596   -0.75558    -0.0829281   -1.09335  
O -1.85735    1.24349   -7.08599   0.488939    0.741318     0.55471  
O -1.11032    3.26746   -6.85842   0.149093   -0.771797     0.301952 
C -1.73565    1.50433   -4.15509   0.00612604 -0.0829436   -1.22371  
C -1.29564    1.19713   -2.89722  -0.59786    -0.216105     1.02415  
C  2.21325    0.575516   1.38217  -0.3043      0.286901    -0.71906  
C  2.56502    0.287616   2.67304  -0.0984506  -0.327675     0.243039 
H  1.38769   -1.40858    6.00742   0.0430043   0.0227806    0.868117 
H  2.22922   -3.00045    5.68834  -0.244386    0.544904    -0.148376 
H  0.950974  -2.29585    4.61676  -0.225915   -0.479191    -0.015441 
H  4.66566   -0.950277   4.03915   0.327687    0.187434    -0.0268256
H  4.28169   -0.552189   5.70732  -0.175962    0.130509     0.38984  
H  4.43204   -2.25237    5.17237   0.0377574  -0.1222       0.301254 
H  1.72763   -2.9917     2.57782  -0.0676794  -0.260742     0.460803 
H  1.15763   -2.45286    0.38687  -0.156732   -0.0830843   -0.339382 
H  1.83432   -0.694912  -1.62061  -0.51797     0.0662192    0.24817  
H  0.126058   1.59285   -0.494183 -0.369858   -0.0834672    0.654136 
H  1.99588    1.68648   -3.34314   0.422648   -0.110374     0.193898 
H  1.2643     2.05605   -5.61381   0.0228228   0.139056    -0.030932 
H -2.77569    1.48802   -4.46172   0.0580077  -0.099536     0.331842 
H -2.04319    0.872649  -2.15899   0.467498    0.291653    -0.220759 
H  2.36642    1.56748    1.00197   0.0199508   0.369157    -0.0274297
H  2.90174    1.09171    3.30228   0.303207   -0.0671207    0.171812 
36
Energy=-233.402163693 Properties=species:S:1:pos:R:3:forces:R:3
C  0.836931   5.19132   2.46929    0.397019    0.223201  -0.233907 
N  1.92926    4.58134   1.7389    -0.101474    0.849105   0.698882 
C  3.28348    5.02708   1.98239   -0.251755   -0.889965   0.253157 
C  1.69169    3.38304   1.15687   -0.504336   -1.47798   -0.442929 
C  0.999026   2.34965   1.83014    0.592838    0.313999  -0.223986 
C  0.785123   1.13335   1.24901   -0.00894394 -0.202332  -0.229691 
C  1.15299    0.876486 -0.0784485 -0.00532842  0.564202   1.04008  
C  0.851935  -0.370006 -0.710126  -0.171433   -0.377692  -1.02567  
C  0.938549  -1.59062  -0.156592  -0.492144   -0.0397361  0.125537 
C  0.728127  -2.85966  -0.804476  -0.026185    0.193525  -0.619722 
C  0.249542  -2.94866  -2.12359   -0.0108931   0.849226   0.66174  
C  0.0922582 -4.13401  -2.74769    0.0324977  -0.894093  -0.912868 
C  0.424851  -5.31357  -2.09474   -0.285088   -0.208055   0.29143  
N  0.215937  -6.58654  -2.70633   -0.131991   -0.530558   0.255957 
O  0.619888  -7.56616  -2.08265   -0.21788     0.424198  -0.589704 
O -0.388543  -6.6434   -3.76725    0.390417    0.098242   0.388738 
C  0.861507  -5.2697   -0.769733   0.191714   -0.513706  -0.562012 
C  1.05893   -4.05564  -0.171994   0.420928   -0.0599545  1.13894  
C  1.82134    1.9094   -0.732729  -0.192132   -0.488896  -0.512195 
C  2.08802    3.12337  -0.159906  -0.0628171   0.0274241  0.26136  
H  1.2895     5.88668   3.15583   -0.138803    0.063721   0.761782 
H  0.125739   4.49081   2.95265    0.607367    0.485928  -0.310214 
H  0.340906   5.81729   1.73905   -0.820962    0.132778  -0.131579 
H  3.89329    4.13017   1.93148    0.447268   -0.0572511 -0.0958596
H  3.67346    5.74615   1.2765    -0.13731     0.379423  -0.228829 
H  3.36368    5.39709   3.00323    0.0389056   0.254742  -0.0126543
H  0.7247     2.43118   2.86109   -0.11434     0.363437   0.307455 
H  0.307013   0.379833  1.84472   -0.187752   -0.299057  -0.0179047
H  0.553063  -0.256856 -1.76145    0.443319   -0.210015   0.285647 
H  1.10412   -1.6874    0.897635   0.454548    0.153066   0.379401 
H -0.0399894 -2.05685  -2.63565   -0.031474    0.343306  -0.1815   
H -0.226723  -4.17529  -3.77805   -0.13241    -0.0810437 -0.0207747
H  1.08025   -6.22468  -0.304829   0.0396343   0.269802   0.152366 
H  1.50757   -4.04681   0.831876  -0.373912    0.134188  -0.419066 
H  2.14537    1.7173   -1.73777    0.0592809   0.0615359 -0.38031  
H  2.53648    3.88793  -0.768363   0.283629    0.145286   0.148917 
36
Energy=-233.041651778 Properties=species:S:1:pos:R:3:forces:R:3
C  5.91776  -1.23932    2.92882    0.451681  -0.848197  -0.927331 
N  5.76867  -0.765036   1.56852    0.762892   0.383149   0.174203 
C  6.78483  -1.02507    0.570086   0.709198   0.73966    1.38522  
C  4.53246  -0.414973   1.14385   -1.89888    0.267583  -0.295935 
C  3.40429  -1.2382     1.36866    0.517956   0.256736  -0.446866 
C  2.16394  -0.893774   0.915073  -0.230058   0.228203  -0.0273869
C  1.92402   0.336989   0.289677   0.482872  -0.852824   0.467001 
C  0.614201  0.736662  -0.119386  -0.661734   0.855043  -0.568156 
C -0.431091 -0.0699402 -0.365462  -0.0369169 -0.509248   0.353926 
C -1.73869   0.233137  -0.896077  -0.289768   1.13277    0.188284 
C -2.93179  -0.35822   -0.4446     1.66859   -0.501056   0.0733667
C -4.13967   0.034096  -0.898903  -1.44932    0.58405   -0.344511 
C -4.23348   1.06399   -1.82564    0.77001   -0.0418117 -0.276587 
N -5.48129   1.47475   -2.38418   -1.47993   -0.159667  -0.456214 
O -5.89966   0.807266  -3.32824    0.416566   0.644975   0.78495  
O -6.0771    2.41954   -1.88761    0.608189  -0.601753  -0.338272 
C -3.06985   1.64627   -2.33076   -1.08704    0.271352   0.0134028
C -1.85854   1.26658   -1.82207    0.844985   0.640724  -0.364455 
C  3.0429    1.14281    0.0886045 -0.552139   0.372737  -0.182128 
C  4.30527   0.803258   0.493698  -0.0140393 -0.277965   0.123715 
H  4.94216  -1.418      3.34827   -0.229464   0.458501   0.407737 
H  6.56353  -0.600639   3.56538   -0.435932  -0.218786  -0.443073 
H  6.34138  -2.22688    2.80075    0.608115  -0.48676    0.674413 
H  7.67858  -1.13382    1.17696    0.536995  -0.154751  -0.235182 
H  6.66197  -1.92104   -0.0211715 -0.424162  -0.288639  -0.182965 
H  6.94715  -0.155778  -0.0650819 -0.233923  -0.0562337 -0.171064 
H  3.4939   -2.21756    1.79006    0.34026   -0.242617   0.340271 
H  1.36948  -1.59811    1.06993   -0.30125   -0.0393946  0.0449007
H  0.518854  1.8239    -0.246817  -0.12283   -0.424656  -0.242594 
H -0.371494 -1.11061   -0.117211   0.393693  -0.493715   0.123123 
H -2.88294  -1.1716     0.246333   0.108026  -0.271063   0.393713 
H -5.04463  -0.39793   -0.49952   -0.0439358 -0.0985525 -0.0494739
H -3.20634   2.42667   -3.07125    0.344437  -0.0579672  0.0808254
H -0.967862  1.81771   -2.15681   -0.375846  -0.489718   0.136987 
H  2.88508   2.07267   -0.423701   0.0297763  0.393887  -0.071571 
H  5.09327   1.52381    0.368145   0.272919  -0.113994  -0.142279 
36
Energy=-233.257441981 Properties=species:S:1:pos:R:3:forces:R:3
C  4.82293  -2.03509   3.99118   -0.222743   0.0081158   -0.692025 
N  5.01432  -1.52726   2.64918    0.96289   -0.469135     0.265966 
C  6.1383   -2.00275   1.8701     0.472074   0.86876      1.09983  
C  3.95514  -0.996657  1.99519   -1.90932    0.30499     -0.718174 
C  2.68213  -1.61327   2.01074    0.80374    0.123363    -0.242075 
C  1.62332  -1.08874   1.32763   -0.261213   0.439512    -0.263462 
C  1.71475   0.137793  0.656272   0.907013  -1.34164      0.74998  
C  0.570311  0.713332  0.0209089 -1.27       0.965211    -0.738204 
C -0.116123  0.189201 -1.00763    0.328453  -0.35262      0.894769 
C -1.21006   0.766913 -1.74686   -0.644262   1.06519      0.0899687
C -2.30686   1.36327  -1.10001    1.02361   -0.742522     0.44985  
C -3.29624   1.97133  -1.78605   -1.01513    0.857522    -0.513882 
C -3.2416    2.03987  -3.17192   -0.0571002 -0.436262    -0.138814 
N -4.30233   2.62382  -3.92821   -0.287191   0.0541029   -0.716773 
O -4.04541   2.92644  -5.09192   -0.295432  -0.0825473    0.777622 
O -5.40366   2.73964  -3.41068    0.644555   0.0698574   -0.128505 
C -2.19162   1.42167  -3.85282   -0.557313   0.725846    -0.228187 
C -1.17529   0.852232 -3.13658    0.931701  -0.616104    -0.500143 
C  2.97144   0.739762  0.662448  -0.643619   0.466694    -0.312028 
C  4.06134   0.214406  1.30205   -0.0187722 -0.334507     0.259836 
H  5.69955  -1.75834   4.55207    0.564752  -0.427302     0.320184 
H  4.58794  -3.11783   4.04204    0.223074   0.446746     0.110742 
H  4.02883  -1.43746   4.41939   -0.444681  -0.197656     0.130944 
H  6.95991  -1.91938   2.57502    0.632657  -0.254774    -0.0595505
H  6.08077  -3.02727   1.53175   -0.3338    -0.363401    -0.191655 
H  6.36979  -1.33034   1.04564   -0.320949  -0.103243    -0.0735568
H  2.52539  -2.57577   2.45095    0.247599  -0.245165     0.430725 
H  0.706418 -1.64592   1.3364    -0.385198   0.0357853   -0.0747254
H  0.296518  1.69664   0.427802   0.102808  -0.131055    -0.519334 
H  0.071572 -0.820072 -1.31474    0.649624  -0.343954    -0.265282 
H -2.38503   1.2979   -0.0365333  0.135352  -0.00298424   0.456613 
H -4.10149   2.46794  -1.26637   -0.140535  -0.0580086   -0.028162 
H -2.21773   1.4861   -4.93501    0.238256  -0.132081     0.140828 
H -0.307854  0.470722 -3.69437   -0.431106   0.000466478  0.403027 
H  3.07056   1.66093   0.120565   0.096242   0.365       -0.0813588
H  4.96932   0.78984   1.32068    0.27396   -0.162203    -0.0949881
36
Energy=-232.873095627 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62963   0.447027  -1.82806    0.201022   0.374521   1.16446   
N  5.99796  -0.373252  -0.815953   0.884032  -0.921079  -0.249863  
C  6.77105  -0.91691    0.281368   0.805577  -0.213394  -1.44657   
C  4.65214  -0.326955  -0.682767  -1.93627    0.510709  -0.0295138 
C  3.94752   0.898812  -0.637958   0.490357  -0.634245   0.317725  
C  2.5929    0.941317  -0.476615  -0.481071  -0.246616  -0.0143504 
C  1.818    -0.225732  -0.445209   1.55102    0.812737   0.0209175 
C  0.391921 -0.164571  -0.363525  -1.66508   -0.223912   0.0247435 
C -0.327466  0.493977   0.559833   1.10856   -0.358314  -0.319449  
C -1.75097   0.424758   0.779934  -1.26203    0.149866  -0.292185  
C -2.36969  -0.0965294  1.92992    1.75606    0.069796  -0.631     
C -3.70981  -0.0947463  2.08278   -1.55119    0.376413   0.380559  
C -4.52174   0.45056    1.09702    0.477829  -0.410225  -0.612745  
N -5.94498   0.396393   1.19232   -1.30411    0.481861   0.320062  
O -6.48194   1.13579    2.01499    0.512985  -0.772295  -0.571103  
O -6.54927  -0.340065   0.426392   0.530026   0.468014   0.454217  
C -3.94806   0.937886  -0.0784064 -1.11154    0.0219346  0.493859  
C -2.58567   0.969902  -0.192654   0.427404   0.37999   -0.879578  
C  2.52554  -1.42468   -0.505008  -0.847303  -0.0711459 -0.0441088 
C  3.88711  -1.49722   -0.622652   0.192415   0.337247  -0.0286111 
H  5.87736   0.814793  -2.50519   -0.151073  -0.344311  -0.50538   
H  7.47944  -0.0509137 -2.33798   -0.63981    0.172836   0.31009   
H  6.95415   1.32395   -1.28323    0.896888   0.697634  -0.225147  
H  7.78876  -0.808569  -0.0811724  0.453872  -0.120123   0.341786  
H  6.69074  -0.408923   1.23159   -0.377971   0.281114   0.215148  
H  6.59529  -1.98566    0.392445  -0.228366  -0.0341256  0.20609   
H  4.45346   1.8409    -0.602559   0.484878   0.176368  -0.212912  
H  2.13707   1.90876   -0.389891  -0.342761   0.183113  -0.0326498 
H -0.110554 -0.763092  -1.13599   -0.0725279 -0.0542428  0.588804  
H  0.159097  1.17577    1.22811    0.504874  -0.0381203  0.495666  
H -1.76739  -0.547246   2.68851    0.362165  -0.103841   0.297791  
H -4.15986  -0.452282   2.99641   -0.0348747 -0.130116  -0.00266048
H -4.6349    1.32647   -0.822199   0.33111    0.0160859 -0.0921593 
H -2.15824   1.45917   -1.0798    -0.0752776 -0.415642   0.443115  
H  1.95202  -2.32982   -0.443281  -0.135003  -0.359486  -0.0896785 
H  4.33865  -2.46545   -0.743208   0.245173  -0.0590078  0.204627  
36
Energy=-233.257951019 Properties=species:S:1:pos:R:3:forces:R:3
C  4.37708  -1.48223   -4.32894  -0.345581  -0.349397   0.204137 
N  3.28134  -2.24391   -3.76645   0.61961   -0.559535  -0.414232 
C  3.24529  -3.67949   -3.94912  -0.53633    0.550838  -1.10047  
C  2.59526  -1.69997   -2.73468  -0.399827   0.982127   1.61918  
C  3.25002  -1.0541    -1.65992  -0.357627  -0.515416  -0.313886 
C  2.55544  -0.530464  -0.608151 -0.300694   0.514978   0.0512347
C  1.15447  -0.517732  -0.583996  0.788353  -0.211414  -0.467492 
C  0.407961  0.0568639  0.490979 -0.832312  -0.055748   0.698429 
C  0.738919  1.1656     1.17287   0.48372    0.475937   0.130606 
C  0.117234  1.76143    2.33133  -0.936455  -0.297187  -0.181455 
C  0.364304  3.06536    2.79583   0.868495  -0.98129   -1.06727  
C -0.320359  3.59695    3.82923  -0.963382   0.802716   0.839185 
C -1.31692   2.86042    4.4559    0.422564  -0.620311   0.171233 
N -2.00433   3.36184    5.60203  -0.898532   0.652083   0.490571 
O -2.70098   4.36303    5.44668   0.728958  -0.65142    0.148905 
O -1.90003   2.74853    6.65424  -0.0211138  0.250832  -0.690516 
C -1.56171   1.54682    4.05247  -0.432923   0.567125   0.616398 
C -0.889599  1.04406    2.9728   -0.539126  -0.973238  -0.0552376
C  0.524201 -1.14494   -1.65687  -0.457106  -0.0154426  0.428952 
C  1.19629  -1.71675   -2.70296   0.277675   0.0640143 -0.0251938
H  4.71167  -2.03354   -5.19137   0.624199  -0.269081  -0.110044 
H  5.19232  -1.2306    -3.62028  -0.302278  -0.237358  -0.486865 
H  3.92032  -0.590967  -4.739     0.138341   0.614745   0.162537 
H  3.14693  -3.77784   -5.02595   0.0716786 -0.632669  -0.431559 
H  4.13223  -4.2117    -3.63683   0.322415  -0.0192002  0.392638 
H  2.34989  -4.12221   -3.51587   0.161121   0.194174   0.261474 
H  4.3155   -1.05791   -1.5625    0.368669  -0.037951  -0.323158 
H  3.125    -0.111259   0.19876  -0.0380241  0.165674   0.331474 
H -0.512864 -0.490948   0.734693  0.32303    0.303435  -0.0502258
H  1.56586   1.76449    0.847789  0.56978   -0.0331453 -0.382027 
H  1.1457    3.64018    2.34821   0.310209   0.216384  -0.320975 
H -0.150217  4.61811    4.13482   0.0754607  0.0175893  0.10064  
H -2.33312   1.01357    4.59704   0.152298  -0.174271  -0.233202 
H -1.17989   0.0481466  2.60811   0.321767   0.52326    0.265499 
H -0.548373 -1.17926   -1.63655  -0.355742   0.0347723 -0.147372 
H  0.624451 -2.10598   -3.526     0.0887114 -0.296612  -0.111912 
36
Energy=-233.747937633 Properties=species:S:1:pos:R:3:forces:R:3
C  2.77878    4.68367   2.96809  -0.873947  -0.449439   0.672826 
N  3.56788    3.67724   2.33008   0.422872  -1.48563   -0.631915 
C  5.0257     3.6589    2.40043  -0.750231   1.483      0.344837 
C  2.97507    2.59367   1.70905   0.323362  -0.247653   0.211706 
C  1.59219    2.56054   1.47981   0.0629108 -0.909112  -0.361881 
C  0.989189   1.44747   0.903663  0.515705   0.543642   0.245602 
C  1.7471     0.346881  0.499588 -0.60111   -0.980338   0.156083 
C  1.13789   -0.799951 -0.174537  0.166648   0.857614   0.353247 
C -0.148538  -0.93591  -0.522423 -0.569041  -0.871229  -0.82139  
C -0.631042  -2.08074  -1.31856  -0.23716    0.69985    0.196045 
C  0.190772  -3.08972  -1.82488   0.53637   -0.577524   0.0742351
C -0.264657  -4.08886  -2.65776  -0.447593   0.918426   0.191897 
C -1.59525   -4.07415  -3.02709  -0.322562  -0.681923   0.213498 
N -2.05484   -5.15044  -3.8486   -0.677189   0.249268  -0.579588 
O -1.29901   -6.08238  -4.03332   0.131744  -0.174714   0.0318189
O -3.16543   -5.07347  -4.36154   0.365918   0.132578   0.424977 
C -2.46102   -3.13501  -2.48397  -1.17773   -0.404667  -0.876334 
C -1.99735   -2.14403  -1.68309   0.350433   1.16838    0.493502 
C  3.10842    0.323926  0.838755 -0.558947   0.802211  -0.697918 
C  3.72636    1.43264   1.33634  -0.128194   1.01051    0.593285 
H  3.27844    5.12981   3.81892   0.476597   0.173521  -0.094788 
H  1.84541    4.25703   3.41957   0.643912   0.030175  -0.402183 
H  2.4583     5.4393    2.26441   0.020166   0.452683  -0.210591 
H  5.41876    2.9602    3.12495  -0.0250292 -0.0953157  0.531627 
H  5.44284    3.38099   1.45022   0.123876   0.138306  -0.550079 
H  5.32158    4.69885   2.64153   0.161346  -0.616842  -0.0228823
H  0.986536   3.40155   1.72402  -0.281669   0.288396   0.115286 
H -0.0800304  1.44153   0.790167 -0.0628906  0.087161  -0.168869 
H  1.76925   -1.60063  -0.496251  0.614857  -0.0945728  0.199401 
H -0.893786  -0.18107  -0.320632  0.007134  -0.0756333  0.114077 
H  1.23023   -3.20002  -1.56635   0.156929   0.417146   0.172196 
H  0.346279  -4.82635  -3.10711   0.675711  -0.460668  -0.0400968
H -3.51865   -3.19532  -2.76458   0.412002   0.0627984  0.118774 
H -2.6774    -1.33404  -1.38271   0.364698  -0.526771   0.0713773
H  3.70268   -0.505812  0.569593  0.417658  -0.790122  -0.184722 
H  4.79994    1.40774   1.47534  -0.237559  -0.0735138  0.11694  
36
Energy=-232.609009079 Properties=species:S:1:pos:R:3:forces:R:3
C  5.05735  -0.801072   4.30882   -0.773833    0.884376   1.16957  
N  4.97653   0.0405416  3.15524   -0.0942052   0.452871  -0.927193 
C  6.05096   0.954932   2.7786    -0.343262   -1.09436   -0.456367 
C  3.92168  -0.0837402  2.27033    0.176998    0.126478  -0.542757 
C  2.77613  -0.816986   2.61102    0.00537559  0.183061  -0.82704  
C  1.73842  -0.986445   1.70056    0.449558    0.397634  -0.0998467
C  1.78802  -0.398452   0.435336  -0.00599513 -0.0801798  0.594441 
C  0.643199 -0.416881  -0.480793  -0.955268    0.352364  -0.856272 
C -0.395637  0.421308  -0.593322  -0.198558    1.66819   -0.512606 
C -1.38819   0.613445  -1.71646    0.718403   -2.36123   -0.121209 
C -2.76908   0.663752  -1.51548   -0.153383    0.517184   0.570576 
C -3.6876    0.430087  -2.51603    0.867136   -0.258377  -0.490975 
C -3.21507   0.106689  -3.77271    0.071826    0.648175   0.0578486
N -4.19874  -0.0860531 -4.79256   -0.286767   -0.0612662 -1.61921  
O -4.74412  -1.16817   -4.86674    0.034175    0.11598    0.357817 
O -4.41177   0.829661  -5.57903    0.339549   -0.421654   0.798443 
C -1.85167   0.12291   -4.03228   -0.553679   -0.248824  -1.64292  
C -0.957114  0.332658  -3.03517    0.971681   -0.0911526  1.14601  
C  2.9812    0.229299   0.0467261 -1.03582     0.0963332  0.7946   
C  3.97574   0.465697   0.948772   0.304966   -0.519723   1.16228  
H  4.61804  -1.78201    4.17697    0.274463   -0.285857  -0.494148 
H  4.44865  -0.362587   5.14204    0.35837    -0.0422131 -0.201387 
H  6.07062  -0.874633   4.67856    0.262995   -0.0816634 -0.154812 
H  5.94433   1.96743    3.14067   -0.440708    0.315054   0.0749095
H  6.99285   0.595247   3.14955    0.468952   -0.329214   0.165809 
H  6.05507   0.921072   1.67135    0.703319    0.360194   0.890931 
H  2.67586  -1.23577    3.58483   -0.0646535  -0.22561    0.346351 
H  0.899544 -1.59687    1.98307   -0.26718     0.119531   0.0562989
H  0.663197 -1.19597   -1.2128     0.144329   -0.59464   -0.479073 
H -0.518994  1.29042    0.0354202  0.306182   -0.100826   0.78949  
H -3.22744   0.938725  -0.580718   0.417673   -0.112265   0.480124 
H -4.73597   0.397738  -2.37847   -0.687828    0.184141   0.480545 
H -1.52604  -0.0875272 -5.05729   -0.0301264   0.0753227  0.430544 
H  0.115071  0.199917  -3.23911   -0.573871    0.258198   0.162171 
H  3.05878   0.661209  -0.913222  -0.0149544   0.296572  -0.880425 
H  4.8288    1.05445    0.635446  -0.395858   -0.142607  -0.222501 
36
Energy=-232.747330413 Properties=species:S:1:pos:R:3:forces:R:3
C  2.60774    -5.43336   0.954615  -0.491045   0.417672   0.994282 
N  3.36512    -4.38083   0.352714   0.549614   1.86433   -0.187066 
C  4.65226    -4.61066  -0.296747  -1.13335   -1.37375   -0.223579 
C  2.85416    -3.101     0.242286   0.0631868  0.0915544 -0.395527 
C  1.69981    -2.72167   0.941985   0.140581   0.950558  -0.595891 
C  1.15589    -1.45076   0.788874   0.323951  -0.223743  -0.245581 
C  1.76492    -0.501797 -0.0342626 -0.349565   0.02172   -1.01444  
C  1.26716     0.864765 -0.204923  -0.959113   0.0161083  0.413717 
C -0.00627057  1.22477  -0.41268   -2.27308    0.674708   1.55214  
C -0.658282    2.56138  -0.115671   2.42836   -0.0323436 -1.36651  
C -1.88428     3.01939  -0.60243   -0.581991  -0.612517   0.0647548
C -2.22305     4.35396  -0.661902   1.00129   -0.0169975  0.168703 
C -1.29177     5.28268  -0.240798  -0.175957   0.132201   0.201386 
N -1.67259     6.66051  -0.280431  -0.33672    0.814529  -0.390596 
O -1.59115     7.28821   0.75556    0.287373  -0.0379456  0.125947 
O -2.11087     7.13562  -1.32188    0.278783  -0.668585   0.483328 
C -0.0934991   4.86532   0.321747   0.343876   1.50874    0.417685 
C  0.237834    3.55095   0.354857   0.353318  -0.819313  -0.0419289
C  2.84496    -0.91487  -0.829015   0.0157074 -0.0261137  1.40375  
C  3.43233    -2.13026  -0.63789   -0.312269  -1.00631    0.452804 
H  1.9282     -5.93156   0.274441   0.0803883 -0.301766  -0.560815 
H  1.92243    -5.03182   1.74592    0.822535  -0.288504  -0.444316 
H  3.25695    -6.14416   1.44668    0.237983  -0.254623  -0.0782484
H  5.12876    -3.7142   -0.666787  -0.173528  -0.222481   0.0832375
H  5.3493     -5.07069   0.378998   0.258589  -0.438769   0.465843 
H  4.42092    -5.31383  -1.12088    0.62173    0.240591   0.0200429
H  1.23616    -3.39819   1.62102   -0.334319  -0.0932754  0.199563 
H  0.242318   -1.21562   1.30485   -0.0209334  0.191532   0.211892 
H  1.93674     1.68283  -0.0447672  0.775059  -0.0367943 -0.123815 
H -0.806503    0.509397 -0.529999   0.228558  -0.583043  -0.320051 
H -2.68147     2.36935  -0.92088    0.225642  -0.578003  -0.153853 
H -3.11588     4.73256  -1.08445   -0.785292  -0.0981624 -0.27459  
H  0.59155     5.63687   0.691041  -0.210136  -0.333115  -0.151417 
H  1.24877     3.26002   0.674475  -0.745587   0.254606   0.0359845
H  3.3106     -0.227336 -1.48059    0.264136   0.617922  -0.606131 
H  4.33334    -2.36198  -1.19197   -0.41777    0.24939   -0.120712 
36
Energy=-232.776607322 Properties=species:S:1:pos:R:3:forces:R:3
C  3.69199   1.36054    4.9841   -0.423005    0.924815   -0.575536 
N  3.60677   0.104482   4.30736  -0.0430838  -0.66672    -0.946319 
C  4.10018  -1.13056    4.91022  -1.27202     0.496296    0.140195 
C  2.96342  -0.0142844  3.08948  -0.184658   -0.422419    0.119643 
C  2.58975   1.1212     2.35665  -0.442655   -0.772541   -0.744444 
C  1.8951    1.00192    1.1576    0.130734   -0.262891    0.434578 
C  1.58444  -0.251713   0.627604 -1.0959     -0.369204    0.153074 
C  0.895555 -0.433098  -0.651315 -0.102036    0.869728    0.0675276
C -0.068518  0.352048  -1.14983   0.206663    2.25802    -1.79871  
C -0.403264  0.480467  -2.62294  -0.400653   -2.36399     1.23847  
C -1.18907   1.42632   -3.28449   0.181174    0.707845    0.511944 
C -1.74482   1.21139   -4.5272    0.29797    -1.01258     0.227943 
C -1.53174  -0.0104455 -5.13451   0.234586    0.0998236  -0.104717 
N -2.08652  -0.204433  -6.43816  -0.886547   -0.167452   -0.847624 
O -1.3096   -0.245237  -7.37017   0.177633   -0.17102     0.154288 
O -3.30307  -0.26861   -6.57352   0.791278    0.1306      0.476983 
C -0.693249 -0.946821  -4.54575  -0.109021   -0.91257    -1.34414  
C -0.169919 -0.733032  -3.31333   0.195463    0.0440619   0.638379 
C  1.84551  -1.38322    1.4152    0.942175    0.875951   -0.458402 
C  2.58779  -1.2888     2.55484   0.437254    0.74096     0.878489 
H  3.18295   1.3697     5.93983   0.0720683  -0.382126    0.473511 
H  3.16952   2.17155    4.41285   0.504964   -0.810014    0.449394 
H  4.72086   1.676      5.0878    0.396036    0.0764751   0.261065 
H  4.96869  -1.5598     4.43162   0.118349    0.00485551 -0.503234 
H  4.36667  -0.96803    5.93818  -0.0254429   0.227461    0.494566 
H  3.23181  -1.81655    4.85986   0.720129   -0.0967173   0.410831 
H  2.85538   2.09365    2.69948   0.00359607  0.400199   -0.0915557
H  1.58364   1.89783    0.651152  0.120259    0.0832921  -0.241441 
H  1.23704  -1.19275   -1.32178   0.541336   -0.494073    0.282487 
H -0.471282  1.1986    -0.614075  0.019522   -0.0680911   0.478683 
H -1.3814    2.4151    -2.90396   0.0923178   0.0273236   0.624584 
H -2.3956    1.88242   -5.02242  -0.321462    0.780979   -0.082029 
H -0.511037 -1.88043   -5.08993  -0.0569976   0.312187    0.278223 
H  0.372704 -1.54721   -2.81186  -0.338116    0.521003   -0.56692  
H  1.59869  -2.3434     1.05299  -0.341366   -0.77052    -0.331987 
H  2.86326  -2.20078    3.06955  -0.140546    0.161043   -0.157795 
36
Energy=-233.008303801 Properties=species:S:1:pos:R:3:forces:R:3
C  6.52316   -0.369953  -2.16663   0.847393   0.638551  -1.68925  
N  5.26115   -0.875543  -2.61205  -0.900715  -0.239757   0.483164 
C  5.11264   -1.71498   -3.79721   0.0613711  1.13242    0.119665 
C  4.14566   -0.707302  -1.81292  -0.323053  -0.553252  -0.0742219
C  4.16417    0.175971  -0.724117 -0.957555  -0.436185   0.147666 
C  3.0596     0.304759   0.111229  0.140564  -0.112722  -0.71554  
C  1.88587   -0.410794  -0.13238   0.23904    0.0977809  0.528579 
C  0.675699  -0.180442   0.659571  0.0757549  0.206156  -0.246408 
C  0.0361619  0.970427   0.906349 -0.6053    -1.10204   -0.432713 
C -1.28186    0.9205     1.5798    0.108152   1.23763    0.553926 
C -2.35279    0.0517259  1.36046   0.476497  -0.668492  -0.228703 
C -3.57363    0.183716   1.98616   0.318613   1.06043    0.186684 
C -3.75054    1.24317    2.85413   0.259626  -0.130229   0.169371 
N -5.0106     1.34534    3.52248  -1.351      0.266075   0.204192 
O -5.05785    0.968886   4.67572   0.249921   0.122085  -0.0178907
O -5.98961    1.75209    2.90723   0.952398  -0.262909   0.128023 
C -2.68769    2.08235    3.15847  -1.11794    0.779101   1.00415  
C -1.49803    1.95602    2.52035   0.888822   0.143558  -0.86849  
C  1.90519   -1.38417   -1.14279   0.0963612  1.14548    0.259726 
C  2.95093   -1.4714    -2.01314   1.19824    0.358335  -0.0871174
H  6.43795    0.459177  -1.47533  -0.0506159 -0.275618   0.105127 
H  7.06805    0.0821341 -3.03598  -0.287962  -0.397058   0.302666 
H  7.16866   -1.14189   -1.77129   0.134031  -0.324452   0.333883 
H  6.02891   -2.16621   -4.14998   0.396958   0.311929   0.0679405
H  4.4377    -2.5224    -3.58118  -0.108676  -0.375011  -0.0365396
H  4.66426   -1.05755   -4.56786   0.247952  -0.536534  -0.0827523
H  5.02085    0.779771  -0.536277  0.156901   0.213347   0.31546  
H  3.13149    0.9558     0.963945 -0.137189   0.221549   0.0269849
H  0.200024  -1.04634    1.06843  -0.147878  -0.647728   0.0158976
H  0.362308   1.91981    0.50861   0.0690457  0.0127255  0.267671 
H -2.29705   -0.818044   0.728101  0.488466   0.0466595 -0.377494 
H -4.42086   -0.419012   1.79131  -0.339765  -0.708134  -0.329739 
H -2.86047    2.87664    3.89345   0.151468  -0.268906  -0.301676 
H -0.721734   2.71889    2.67585  -0.313072  -0.582316   0.0239924
H  1.04122   -1.95945   -1.33426  -0.778107  -0.499844  -0.0416071
H  2.87367   -2.15768   -2.84715  -0.138751   0.127385   0.285374 
36
Energy=-232.686285759 Properties=species:S:1:pos:R:3:forces:R:3
C  5.028    -1.25945  -4.08777     1.88149   -0.211064   -0.495915 
N  5.13208  -1.28473  -2.66141    -0.532201   0.250043    1.43372  
C  6.38222  -1.41116  -1.91864     0.0439519 -0.337565   -1.77754  
C  4.00025  -1.04044  -1.90608     0.0550803  0.320774    0.500459 
C  2.72879  -1.01934  -2.4968     -0.103155   0.277397    0.883086 
C  1.59643  -0.72062  -1.74648     0.222951  -0.231783    0.415573 
C  1.68641  -0.472568 -0.375576    0.645625   0.641782    0.712262 
C  0.565223 -0.221569  0.538131   -0.681355   0.649169   -0.625922 
C  0.231554  0.922696  1.14946    -1.37963    2.01001    -0.736621 
C -1.16461   1.31975   1.58963     1.11207   -2.40587     1.15511  
C -1.59852   2.51994   2.15625     0.554379   0.607195   -0.405122 
C -2.75825   2.63265   2.89226     0.0389106 -1.03589    -0.309556 
C -3.5135    1.4949    3.09778    -0.204947   0.374862   -0.522858 
N -4.72708   1.66056   3.8359     -1.39414   -0.36657     0.182594 
O -4.81376   1.12435   4.92166     0.226459  -0.00402197 -0.0455678
O -5.64612   2.28595   3.31947     0.952341  -0.174749    0.156159 
C -3.15815   0.300318  2.48687    -1.39433   -0.692482    0.754395 
C -2.00374   0.196355  1.78332     0.678973  -0.0372166  -0.285517 
C  2.96507  -0.370551  0.193102   -0.389344  -0.834587   -0.769487 
C  4.0764   -0.730352 -0.509883    0.625298  -0.175079   -1.23894  
H  4.65814  -2.19425  -4.49023    -0.506935  -0.305999   -0.0530851
H  6.04921  -1.17595  -4.54295    -0.558993   0.131354    0.486716 
H  4.45811  -0.421065 -4.4635     -0.268036   0.189509    0.0755669
H  6.68654  -0.502166 -1.41991     0.137782   0.504013   -0.168262 
H  6.29297  -2.16289  -1.15636    -0.0807539 -0.570743    0.230456 
H  7.13474  -1.73265  -2.66533    -0.115409   0.241724    0.594194 
H  2.61128  -1.25616  -3.52824    -0.0897399  0.00201079 -0.406769 
H  0.646279 -0.666092 -2.24687    -0.224442  -0.169251    0.0216172
H -0.167057 -0.996237  0.621003   -0.083086  -0.607979   -0.42312  
H  0.841678  1.81234   1.10279     0.536667  -0.108677   -0.1051   
H -1.09339   3.46137   2.02199     0.630488  -0.0927577  -0.145116 
H -3.07742   3.51192   3.38629     0.048023   0.849175    0.0649208
H -3.81694  -0.562842  2.63486     0.313297   0.266553   -0.0646169
H -1.67682  -0.792553  1.43122    -0.512126   0.682979    0.184231 
H  3.0667   -0.158662  1.2221     -0.0191286  0.259398    0.853826 
H  5.02988  -0.746769  0.00305659 -0.166032   0.104335   -0.125765 
36
Energy=-233.350045057 Properties=species:S:1:pos:R:3:forces:R:3
C -3.22247   3.74241  -1.24485   -0.59598    -0.951038   0.546733  
N -1.96656   3.37489  -1.82018    0.750127   -0.988832  -0.428036  
C -1.37827   4.118    -2.93096    0.125308    0.435975   1.37766   
C -1.19619   2.36238  -1.27926    0.320371    0.278894  -0.0702031 
C -1.72299   1.49067  -0.315617   1.14472    -0.440221   0.134658  
C -0.931779  0.506403  0.267206  -0.00748819  0.198283  -0.3669    
C  0.398414  0.330559 -0.118365   1.38372    -0.355304  -0.0357377 
C  1.28941  -0.757699  0.308678  -0.887297    0.726839   0.626491  
C  2.58964  -0.975057  0.070862   0.791396   -0.522202   0.258349  
C  3.37888  -2.01469   0.759778  -0.0726451   0.477763  -0.172512  
C  2.81264  -2.96488   1.612     -0.471214   -0.510761   0.143855  
C  3.55868  -3.85677   2.35183    0.559454    0.672632  -0.386641  
C  4.93501  -3.78822   2.26162    0.192022   -0.351977  -0.346553  
N  5.69174  -4.75146   2.99926    0.812084   -0.096231   0.841194  
O  5.39254  -5.91996   2.86143   -0.200274    0.0228668 -0.0955518 
O  6.57064  -4.36789   3.7627    -0.433224    0.0961975 -0.694471  
C  5.53404  -2.9113    1.36793    1.38049    -0.369577   0.684497  
C  4.79096  -2.02387   0.661706  -0.745871    1.18446   -0.61484   
C  0.962931  1.27598  -0.987994  -1.15044    -0.341434  -0.396453  
C  0.18506   2.1994   -1.62116   -0.944759    0.651332   0.00708721
H -3.16423   4.58944  -0.572723   0.213182    0.593374  -0.0674952 
H -3.62091   2.9263   -0.58738    0.270328    0.640984  -0.800403  
H -3.9662    3.90482  -2.01254   -0.159334    0.245004  -0.24345   
H -1.16275   3.52923  -3.81103    0.120806   -0.478904   0.0122482 
H -2.03185   4.91037  -3.2458    -0.364538    0.380095   0.0749525 
H -0.454694  4.5527   -2.5006    -0.216982    0.147326  -0.704545  
H -2.74763   1.5569   -0.0337022 -0.257032   -0.139454   0.300163  
H -1.35966  -0.109471  1.03777   -0.0851788  -0.287054  -0.0169713 
H  0.856142 -1.41756   1.02984   -0.490072   -0.317433   0.244739  
H  3.17786  -0.352525 -0.586671  -0.0428069   0.013269  -0.0679505 
H  1.7517   -3.11309   1.72121   -0.220711    0.39499   -0.185589  
H  3.1608   -4.54217   3.05252   -0.63788    -0.469619   0.297175  
H  6.62711  -2.92984   1.29176   -0.434177    0.0962998 -0.00764322
H  5.29911  -1.24859   0.0705099 -0.338209   -0.537231   0.103421  
H  1.97367   1.18487  -1.27812    0.765404   -0.0237909 -0.14674   
H  0.641781  2.83372  -2.37053   -0.0733019  -0.0755183  0.195459  
36
Energy=-232.713399961 Properties=species:S:1:pos:R:3:forces:R:3
C -0.157153   0.491793  -5.69686    1.09317    0.955848   -0.188249  
N -0.730181   0.908644  -4.45474   -0.0524578  0.538168    1.65398   
C -2.01718    1.59198   -4.36402    0.0348151 -1.29589    -1.06024   
C -0.147231   0.554299  -3.25231   -0.284577  -0.153635    0.355342  
C  1.15121    0.0270438 -3.20716   -0.394374  -0.152731    0.746289  
C  1.71677   -0.379088  -2.00313   -0.514472   0.243789   -0.00974264
C  1.02487   -0.236893  -0.798951   0.28221    0.261055   -0.414218  
C  1.64306   -0.483656   0.508689   0.179797  -0.0200427   0.568072  
C  2.0933     0.363035   1.444     -1.85039    0.497016    1.3932    
C  2.26795   -0.0516802  2.88771    1.85757   -0.703671   -1.39181   
C  2.05255    0.629238   4.08759   -0.622434   0.59413    -0.349873  
C  2.60017    0.235038   5.2893     0.381933  -0.719586   -0.691546  
C  3.4217    -0.874966   5.29883   -0.35548   -0.386156    0.120336  
N  3.9424    -1.29722    6.56183    1.10992   -0.184381    0.642359  
O  3.15843   -1.39729    7.48339   -0.152343   0.103397   -0.152526  
O  5.14594   -1.49835    6.67795   -0.731335  -0.00419634 -0.465851  
C  3.59798   -1.62396    4.14366    1.07712   -0.998614    0.88298   
C  3.07208   -1.21417    2.963     -0.217037   0.276422   -0.731554  
C -0.315969   0.172873  -0.853773   1.22903    0.570638   -0.209452  
C -0.859603   0.641569  -2.01286    0.159682  -0.1856     -1.3307    
H  0.0976498 -0.559783  -5.74022   -0.431963  -0.448797    0.150612  
H  0.831222   0.996996  -5.85475   -0.524603   0.0184045   0.017254  
H -0.780999   0.776148  -6.5328    -0.287276  -0.0730241  -0.0199888 
H -2.2116     2.05253   -3.40605    0.188833  -0.0950895  -0.0683844 
H -2.09258    2.37185   -5.09904    0.0487113  0.301282   -0.563778  
H -2.75987    0.801583  -4.58951   -0.316042   0.60084     0.218531  
H  1.73231   -0.0475247 -4.09627    0.219627  -0.131578   -0.341915  
H  2.69559   -0.823876  -2.01765    0.251365   0.151441    0.100628  
H  1.68758   -1.5147     0.788284  -0.177906  -0.724098    0.0678973 
H  2.05621    1.43619    1.33061   -0.0134402  0.102253   -0.307784  
H  1.40291    1.48276    4.18221   -0.0770799  0.289324   -0.571714  
H  2.50724    0.766679   6.19912   -0.423743   0.552221    0.473527  
H  4.21524   -2.52693    4.21163   -0.198646   0.355419   -0.0933689 
H  3.34408   -1.74677    2.04043   -0.264942   0.238268    0.601722  
H -0.873595   0.265428   0.0376033 -0.402004  -0.0101868   0.829937  
H -1.85992    1.05519   -1.98463    0.178762  -0.362638    0.140027  
36
Energy=-233.031512625 Properties=species:S:1:pos:R:3:forces:R:3
C  4.70382     2.68729   3.87604   0.161932   1.38646    1.25801   
N  3.29212     2.52935   3.70914  -0.556997  -0.103592  -0.64969   
C  2.30117     3.23142   4.51952   0.320849  -1.09208   -0.0884658 
C  2.82563     1.77078   2.65169  -0.563879   0.344428  -0.043817  
C  3.69517     0.966776  1.90104  -0.7611    -0.0779753 -0.55594   
C  3.23497     0.24571   0.804333 -0.220158   0.250937   0.270672  
C  1.88687     0.268793  0.442273 -0.91195   -0.39075   -0.159877  
C  1.26682    -0.579828 -0.584971  0.557259   0.485043  -0.0802646 
C -0.00908765 -0.925296 -0.80202  -0.355173   1.74549   -1.19086   
C -0.427391   -1.38736  -2.17039   0.0638572 -1.80009    1.0513    
C -1.2505     -0.837395 -3.15517   0.071063   0.891524   0.310991  
C -1.7246     -1.55544  -4.23176   0.515571  -0.622416   0.731714  
C -1.38639    -2.89113  -4.32479   0.170781   0.297829  -0.588489  
N -1.8718     -3.59881  -5.46881   0.222336  -0.349598  -0.707339  
O -1.98499    -4.80445  -5.38212  -0.0271605 -0.14749    0.152087  
O -2.09334    -2.97504  -6.50045   0.0039744 -0.0616295  0.800213  
C -0.507898   -3.45503  -3.41004  -0.218999  -1.56404   -0.812463  
C -0.0654812  -2.74489  -2.34308   0.205089   0.374636   0.718233  
C  1.04005     1.1653    1.11155   0.69329   -0.814092   0.719469  
C  1.45762     1.8224    2.23073   0.951891   0.478598   0.610132  
H  5.12379     1.9376    4.53498   0.199441  -0.587952   0.00254387
H  4.92281     3.64633   4.41393  -0.355347  -0.439139  -0.462221  
H  5.24574     2.73211   2.94162  -0.0280068 -0.0803558 -0.22762   
H  2.70985     3.91578   5.24907   0.444584  -0.21206    0.150477  
H  1.66343     3.81225   3.87916  -0.392625   0.360257  -0.29382   
H  1.70579     2.43315   5.00475   0.0385561  0.610841   0.128866  
H  4.71978     0.879562  2.17728   0.402197  -0.06036    0.0288903 
H  3.94303    -0.319626  0.225376  0.0332067 -0.310428   0.00534439
H  1.94439    -0.888126 -1.35248   0.54051   -0.221669  -0.411349  
H -0.815726   -0.632822 -0.146512 -0.0208024 -0.0054509  0.0820797 
H -1.53844     0.19982  -3.1828    0.0656101  0.27101    0.594102  
H -2.40014    -1.18357  -4.95591  -0.344804   0.629441  -0.412073  
H -0.226131   -4.50412  -3.55489  -0.123832   0.377132   0.099486  
H  0.51325    -3.25618  -1.56049  -0.147865   0.405974  -0.520967  
H  0.0208871   1.22453   0.843489 -0.782934   0.0754173 -0.335279  
H  0.737501    2.41419   2.78184   0.149637  -0.0438525 -0.174079  
36
Energy=-232.501929843 Properties=species:S:1:pos:R:3:forces:R:3
C  4.61291   -3.83461  -2.46659    1.90555   -0.561691    0.266284 
N  4.77947   -2.41996  -2.3338    -0.693031   1.70217     0.981125 
C  5.78386   -1.63793  -3.04849   -0.444661  -1.70313    -0.941855 
C  3.8583    -1.69222  -1.60368   -0.189402   0.503497   -0.182111 
C  2.93349   -2.3318   -0.766032  -0.283701   1.14407     0.0869805
C  1.97251   -1.60298  -0.0733381  0.236372   0.414296   -0.125426 
C  1.92516   -0.210379 -0.159423  -0.0252449  0.400339   -1.08226  
C  0.990343   0.655036  0.566914  -1.35884   -0.425242    0.282327 
C -0.270923   0.950961  0.226263  -2.24722   -1.12348     0.338189 
C -1.4071     1.36262   1.14277    2.4179     1.46391     0.266442 
C -2.63691    1.90607   0.765953  -0.292134  -0.454542   -0.67901  
C -3.43142    2.64165   1.61864    0.901156  -0.0918521   0.446785 
C -2.97394    2.87093   2.90131   -0.299262  -0.0926852   0.121905 
N -3.82605    3.61064   3.77983   -0.5759     0.63538     0.269819 
O -3.99805    3.16156   4.89458    0.263615  -0.0610528   0.138104 
O -4.38632    4.6199    3.36761    0.510668  -0.697235   -0.10803  
C -1.79491    2.28322   3.33835   -0.281919   0.494464    1.50971  
C -1.01109    1.57993   2.48428    0.599831  -0.374875   -0.500917 
C  2.76519    0.421334 -1.08896    0.308025  -0.84446     0.992641 
C  3.75798   -0.268198 -1.71953    0.214308  -1.21484    -0.223809 
H  3.8955    -4.25703  -1.77413   -0.144373   0.226092   -0.353682 
H  5.56854   -4.34802  -2.18335   -0.297126   0.293012   -0.280208 
H  4.3964    -4.13405  -3.48261   -0.259538   0.00474752 -0.391925 
H  5.64925   -0.568771 -2.96852   -0.0390615 -0.371986   -0.210007 
H  6.77119   -1.84997  -2.68195    0.599318  -0.352972    0.1918   
H  5.70158   -1.97711  -4.09985    0.37466    0.465757    0.159286 
H  2.97079   -3.38732  -0.630999  -0.237989  -0.26997     0.211144 
H  1.25052   -2.13515   0.519686  -0.0333881  0.0035079   0.282104 
H  1.27318    0.9861    1.54344    0.646004   0.0283265   0.363568 
H -0.718324   0.630398 -0.702698   0.46306   -0.0689365  -0.492395 
H -3.0876     1.75235  -0.199829   0.444387  -0.159107   -0.43598  
H -4.33433    3.1187    1.34256   -0.65117    0.111231   -0.507101 
H -1.49902    2.44938   4.38037   -0.0581453 -0.0603905  -0.412    
H -0.0177647  1.24695   2.81778   -0.797601   0.0531622  -0.0612235
H  2.73474    1.47097  -1.19574   -0.168244   0.882054   -0.0896041
H  4.45546    0.280814 -2.3397    -0.506915   0.102418    0.169331 
36
Energy=-233.410820165 Properties=species:S:1:pos:R:3:forces:R:3
C -3.15576   -3.7369   -0.131717 -0.0180844    0.145975  -0.439448  
N -2.01135   -3.60714   0.733103 -1.69766     -2.45485    0.786158  
C -1.72585   -4.67509   1.67282   0.357452     0.354491   0.568365  
C -1.14694   -2.58697   0.574888  0.954572     1.40917   -0.0688727 
C -0.433196  -2.3313   -0.60201   0.139723    -0.870172  -0.278177  
C  0.414733  -1.27053  -0.701399  0.898387     0.696534  -0.35957   
C  0.648565  -0.362076  0.346905 -0.425534    -0.601364   0.189541  
C  1.54027    0.753503  0.319545  0.514251     0.494787  -0.366589  
C  2.2537     1.18732  -0.757984 -0.79057     -0.0385853  0.511819  
C  3.13297    2.32544  -0.77527   0.37316     -0.141223  -0.502455  
C  3.33571    3.17829   0.319436 -0.455331    -0.252359   0.200129  
C  4.28065    4.17114   0.309906  0.155347     0.0317348 -0.621912  
C  5.06496    4.32304  -0.841722 -0.204245    -0.305853  -0.248531  
N  6.10627    5.30336  -0.857897 -0.52882     -0.449887   0.827432  
O  6.28311    5.97786   0.13432  -0.164332     0.199625   0.344989  
O  6.78344    5.36856  -1.84144   0.84265      0.207044  -1.32881   
C  4.866      3.51513  -1.98492  -0.000542859  0.220073   0.694326  
C  3.88709    2.54598  -1.94892   0.146773     0.0273232 -0.0704596 
C -0.0694267 -0.633953  1.51812  -0.0419383    0.459825   0.644732  
C -0.944657  -1.68589   1.62528  -0.167663     0.349818  -0.163127  
H -3.94224   -3.03043   0.135705 -0.192273     0.145438   0.382532  
H -3.63948   -4.72174  -0.214186  0.691649     0.184439   0.270946  
H -2.80976   -3.41435  -1.09373  -0.104799    -0.0658384 -0.988771  
H -1.20171   -4.23449   2.53278  -0.121424    -0.132473  -0.0474588 
H -2.6091    -5.20908   2.06311   0.208827     0.443154  -0.445617  
H -1.02609   -5.40778   1.23897  -0.232914    -0.0254917 -0.0704567 
H -0.393587  -3.0643   -1.41326  -0.487628     0.283762   0.22752   
H  0.990273  -1.16402  -1.61736  -0.122562     0.0351305  0.113198  
H  1.62612    1.27368   1.28067   0.0384228   -0.200579  -0.428461  
H  2.11872    0.68361  -1.71251   0.131106     0.0485757  0.227197  
H  2.68774    3.0333    1.17419   0.226679     0.134489   0.064259  
H  4.43616    4.83983   1.14252   0.00190051  -0.0655284 -0.00280954
H  5.51822    3.63504  -2.84246  -0.187941     0.114382   0.133565  
H  3.71636    1.93112  -2.83657   0.0580556    0.162252   0.415923  
H  0.0112414  0.018355  2.39749   0.113269    -0.109023  -0.499306  
H -1.60043   -1.69905   2.47642   0.0920448   -0.434797   0.328195  
36
Energy=-231.981242393 Properties=species:S:1:pos:R:3:forces:R:3
C -1.06351    5.10428   0.96269  -0.206792    1.2761     -0.447051 
N -0.538722   4.60564  -0.284749 -0.047421    0.683385   -0.170218 
C -0.505789   5.3849   -1.50946  -0.17735     0.937765    0.572671 
C  0.0709343  3.40519  -0.268958  0.805982   -2.0049     -0.10474  
C  1.17868    3.09191   0.527685  0.302817    0.982906   -0.315637 
C  1.73857    1.85085   0.508054  0.892602   -1.76216    -0.027496 
C  1.26899    0.799496 -0.300066 -1.91636     1.00124     0.0693226
C  1.59781   -0.607128 -0.415251  1.91571    -2.26107     1.17437  
C  1.40308   -1.62368   0.471849 -0.635173    1.66125     0.454366 
C  1.88642   -3.00113   0.659127  1.3678     -0.308723   -1.79101  
C  1.33195   -4.01536  -0.135069 -0.366154    0.57697     0.302389 
C  1.95506   -5.22151  -0.324038  0.834507   -0.508632    0.634545 
C  3.1907    -5.43012   0.303768 -0.063246    1.14009     0.449524 
N  3.92071   -6.6367    0.063903 -0.494688   -0.818295    0.495434 
O  3.8347    -7.52341   0.886744 -0.00337809  0.197404    0.28586  
O  4.52399   -6.7333   -0.96415   0.588177    0.170585   -0.975537 
C  3.76635   -4.45319   1.14842  -0.602689   -0.815574   -0.56084  
C  3.09699   -3.26367   1.33764  -0.36455     0.549047   -0.0386474
C  0.163534   1.13006  -1.0937   -0.334645   -0.233642   -0.401811 
C -0.425313   2.36968  -1.06748  -0.141974   -0.0649813   0.305885 
H -1.04093    6.19449   0.953009  0.209233    0.245817    0.0613928
H -0.634337   4.79449   1.92734   0.247038   -0.363326   -0.838232 
H -2.10391    4.84891   0.922996 -0.963129   -0.276483    0.611341 
H  0.353183   6.06565  -1.42493   0.113378    0.132689   -0.308247 
H -0.399352   4.83609  -2.46081  -0.166396   -0.203411    0.862275 
H -1.39621    6.03197  -1.56596   0.0847125  -0.334417   -0.0792988
H  1.73845    3.8706    1.05426  -0.59032    -0.179324    0.0586992
H  2.63696    1.68919   1.09827  -0.144168   -0.135686    0.0413148
H  2.23342   -0.760221 -1.29518  -0.103719   -0.431143    0.210402 
H  0.732909  -1.46306   1.31335  -0.0810132   0.809097    0.136117 
H  0.36554   -3.81151  -0.577757  0.134768   -0.0772915  -0.206809 
H  1.53104   -6.01232  -0.92354  -0.0349174   0.0905478  -0.0544608
H  4.74202   -4.63399   1.58491  -0.247684    0.00455764  0.0423282
H  3.52834   -2.51243   2.00451  -0.178631   -0.166139   -0.401988 
H -0.307482   0.385695 -1.74897   0.357402    0.122942    0.383488 
H -1.38204    2.47308  -1.54564   0.0102743   0.362808   -0.429702 
36
Energy=-232.368661203 Properties=species:S:1:pos:R:3:forces:R:3
C  4.79868   1.24282  -4.38609    0.0262384 -0.143127  -0.984533 
N  3.43462   0.783266 -4.3022     0.573672  -0.877839  -1.47807  
C  2.70039   0.25673  -5.43912    0.740153   0.538491  -0.723764 
C  2.87676   0.672682 -3.08173   -0.982249   0.0230952  2.01469  
C  3.3927   -0.114598 -2.04545    0.335023  -0.589187  -0.701457 
C  2.78722  -0.169419 -0.827046  -0.705505  -0.424992   1.22848  
C  1.61348   0.538344 -0.510342   0.352175  -0.683461  -1.42469  
C  0.822479  0.400613  0.680626  -0.62363   -0.494437   2.42181  
C  0.622301 -0.696858  1.46404    0.733868  -0.542404  -1.22867  
C -0.128018 -1.05118   2.68984   -1.02253    2.2508     0.214832 
C  0.507127 -0.921467  3.93347    0.40187   -0.328148  -0.708417 
C -0.193604 -0.801911  5.10541   -1.05318   -0.254737   0.156218 
C -1.59363  -0.808446  5.03942   -0.0145001 -0.0433063 -1.1197   
N -2.36568  -0.592035  6.22413   -0.034047  -0.944642   0.362163 
O -3.03471  -1.51372   6.64079   -0.187658  -0.150815  -0.323687 
O -2.25808   0.461867  6.77899    0.205899   1.13872    0.363651 
C -2.27628  -0.980866  3.81325    0.573936  -0.129849   0.949981 
C -1.53802  -1.12684   2.65892    0.30537    0.0262905 -0.351476 
C  1.10794   1.31752  -1.55843   -0.503187   0.605966   0.406435 
C  1.71998   1.40038  -2.78424    0.365619   0.290941   0.245745 
H  5.13073   1.19478  -5.42368    0.0139355 -0.187403  -0.0914246
H  5.58949   0.768375 -3.78589   -0.621063  -0.19023    0.143958 
H  4.74337   2.28963  -4.16167    0.426933   0.816645   0.463212 
H  3.43899   0.161153 -6.24764   -0.263264  -0.14198    0.021132 
H  2.21659  -0.727365 -5.31629    0.25701    0.410711   0.423596 
H  1.95295   0.981614 -5.80053   -0.0431845 -0.186385   0.197828 
H  4.18809  -0.843444 -2.2274     0.0326525  0.627009  -0.0709552
H  3.19775  -0.850174 -0.0856802 -0.0491506  0.166293   0.0322428
H  0.426356  1.37517   0.988918  -0.32837   -0.451339   0.0897291
H  1.06263  -1.64404   1.1607     0.463255   0.0901808 -0.649091 
H  1.5892   -0.945805  3.93071   -0.0309603  0.221537   0.134097 
H  0.285829 -0.713474  6.06817    0.0685525  0.063377  -0.0730193
H -3.35943  -0.940673  3.79596    0.197154  -0.148051   0.0136576
H -2.06042  -1.27929   1.71078    0.303201   0.224369   0.299939 
H  0.209367  1.934    -1.4249     0.321437  -0.356609   0.201419 
H  1.38556   2.17214  -3.45297   -0.235473  -0.225479  -0.455848 
36
Energy=-231.637374114 Properties=species:S:1:pos:R:3:forces:R:3
C  3.44703   -5.15889   1.41524   -0.677338   -0.449605   0.782061   
N  2.29245   -4.66861   0.704669   0.248896   -1.32763   -0.362126   
C  1.36772   -5.55799   0.0250451  1.03979    -0.519392  -0.588937   
C  1.99262   -3.35773   0.773176  -0.33249     2.25132   -0.159351   
C  1.68789   -2.6777    1.95832   -0.345002   -0.770675   0.166236   
C  1.40913   -1.34488   1.96007   -0.701746    2.24606    0.158731   
C  1.39648   -0.552385  0.797881  -0.528143   -0.837889  -3.52818    
C  0.994507   0.799337  0.337241  -0.236584    1.9562     2.59292    
C  0.680221   1.49567  -0.791738   0.457133   -2.28828   -0.138913   
C  0.376559   2.8895   -1.13057    0.494611    1.09996    1.83089    
C -0.838936   3.43034  -0.686834   0.0483648  -0.690615  -0.185902   
C -1.06279    4.78144  -0.630321   0.580379    0.678154  -0.461499   
C -0.0282491  5.63789  -1.03116    0.31415    -0.849331   0.123365   
N -0.215826   7.05034  -0.905809   0.324042    0.0719363  0.80054    
O -0.423243   7.52325   0.191484  -0.258539   -0.36478    0.140718   
O -0.0974733  7.69934  -1.90329    0.125508    0.637041  -1.18219    
C  1.19758    5.13694  -1.52674   -1.04606     0.370691   0.180031   
C  1.37594    3.77232  -1.59604   -0.00649273 -0.587539   0.0279374  
C  1.6991    -1.24805  -0.37925    0.508217   -0.909229  -0.71959    
C  2.00436   -2.58622  -0.393364   0.522133    0.167603   0.0308332  
H  3.71457   -4.52006   2.25754   -0.119274    0.340382  -0.175886   
H  4.38185   -5.3614    0.871356  -0.492852    0.176632  -0.478855   
H  3.07604   -6.06124   1.85949    0.409521   -1.04567    0.439982   
H  1.97189   -6.41172  -0.313367  -0.262407   -0.049921   0.000238809
H  0.538582  -5.96054   0.631735   0.246254    0.396196   0.139399   
H  0.954924  -5.10206  -0.889534   0.0878364   0.0884919  0.490966   
H  1.48967   -3.21807   2.88875    0.517153    0.0596478 -0.335952   
H  1.1147    -0.888471  2.90166    0.0564862   0.0667077 -0.0429314  
H  1.03169    1.31131   1.30586   -0.35087     1.27483   -0.379202   
H  0.605394   0.958372 -1.73448    0.218836   -0.578614  -0.0379491  
H -1.61222    2.72494  -0.41131    0.00724948  0.138709   0.195721   
H -1.99846    5.20693  -0.301619   0.0193353  -0.0834863  0.0676207  
H  1.98907    5.8294   -1.78977   -0.195351   -0.130155  -0.0818219  
H  2.31451    3.37958  -1.99599   -0.335048    0.0621245  0.317506   
H  1.74379   -0.732519 -1.34752   -0.023977   -0.152186   0.610638   
H  2.42167   -2.9889   -1.298     -0.313718   -0.447678  -0.237051   
36
Energy=-231.864591343 Properties=species:S:1:pos:R:3:forces:R:3
C -0.871771  -5.11469   1.03347    -1.2185    -0.101336    0.400019 
N -1.361     -4.13884   0.0908785  -0.482695  -1.25851    -0.112187 
C -2.50513   -4.38291  -0.768707    0.62155   -0.899862   -0.447956 
C -0.810772  -2.91004   0.1082      1.10796    2.18526    -0.125599 
C -0.83719   -2.04787   1.21085    -1.02453   -0.397515   -0.0330187
C -0.245922  -0.822053  1.16744     0.806225   1.99277    -0.0585794
C  0.422858  -0.321831  0.0354486   0.443956  -2.28278    -1.14726  
C  1.22416    0.854574 -0.266628    0.463265   1.81459     1.65667  
C  2.5273     1.1487    0.00464066 -3.1562    -0.562128    1.54935  
C  2.95167    2.56146   0.124349    1.62116   -0.144883   -2.05309  
C  2.97165    3.54072   1.12809    -0.940859  -1.49999     0.0576725
C  3.68061    4.70683   1.00038     0.462758   0.15659    -0.929546 
C  4.40791    4.90963  -0.180453   -0.2588    -0.719192    0.0635615
N  5.21313    6.08527  -0.303992    0.43305   -0.374546    0.538967 
O  5.87347    6.4483    0.646205   -0.267878  -0.106466    0.362099 
O  5.22909    6.61938  -1.37387    -0.0513278  0.585238   -1.2676   
C  4.3817     3.97012  -1.23679     0.0481864  0.784181    0.560955 
C  3.6346     2.82237  -1.08409     0.377614   0.707603   -0.0313719
C  0.436794  -1.19423  -1.05995     0.148039  -0.192364   -0.507706 
C -0.135024  -2.44153  -1.02319     0.250417  -0.217499    0.243934 
H -0.974282  -4.76374   2.06083     0.116294   0.254222    0.228652 
H  0.146296  -5.52289   0.946096   -0.189737   0.482575   -0.650528 
H -1.59388   -5.90107   0.936566   -0.0788308 -0.986768    0.129849 
H -2.34055   -5.37457  -1.21359    -0.306164  -0.00555824 -0.0822273
H -3.48972   -4.40397  -0.27098     0.349907   0.220526    0.173381 
H -2.5457    -3.67806  -1.61503     0.140642  -0.0405586   0.592238 
H -1.47738   -2.24961   2.07481     0.480726  -0.303503   -0.234234 
H -0.358399  -0.17264   2.03185     0.197998  -0.0221844  -0.0430957
H  0.543653   1.64186  -0.611298    0.492493   0.29993     0.157392 
H  3.19488    0.343155  0.302108   -0.0333547  0.386319    0.120009 
H  2.37449    3.34478   2.00928     0.147812   0.0603792   0.120787 
H  3.69277    5.47138   1.76189    -0.0114919 -0.113879    0.0352054
H  4.98841    4.14232  -2.1185     -0.173793   0.107127    0.102793 
H  3.5957     2.10151  -1.90505     0.0742099  0.251135    0.420225 
H  0.949132  -0.925411 -1.99298    -0.131685   0.102774    0.511989 
H  0.0991767 -3.11692  -1.82547    -0.458416  -0.161708   -0.301752 
36
Energy=-232.872237239 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75116  -1.75845   0.818474  -0.0368841  -0.145298   -0.183908  
N  5.93211  -0.598272  1.05845    2.41615     1.03766     0.606582  
C  6.52898   0.649687  1.49962    0.565324   -0.524391    0.92079   
C  4.62957  -0.600017  0.717295  -2.07949    -0.216842   -0.463362  
C  4.15297  -0.818809 -0.580727   0.862674    0.359738   -0.201152  
C  2.81934  -0.823771 -0.855517  -1.68415     0.336262   -0.511647  
C  1.8252   -0.608242  0.116147   1.56105     1.56842     0.416209  
C  0.411238 -0.32301  -0.0475508 -1.38075    -0.666694   -1.12581   
C -0.288938  0.694745 -0.623903   1.56717    -1.09807     0.0633471 
C -1.70534   0.719048 -0.873614  -0.500142    0.564855    0.262765  
C -2.54382  -0.386233 -0.668321   0.54346    -0.223111   -0.0250606 
C -3.90776  -0.301167 -0.77411   -0.173532    0.607389   -0.293178  
C -4.46715   0.942832 -1.09662    0.520253    0.595416    0.175423  
N -5.89033   1.08806  -1.11243    0.635104    0.595231   -0.785937  
O -6.35767   2.16163  -1.42828    0.0385308   0.385478    0.100378  
O -6.54498   0.113214 -0.885984  -0.832996   -1.16458     0.481341  
C -3.65862   2.07359  -1.3552    -0.274921   -0.692306    0.25341   
C -2.28965   1.94308  -1.26745    0.0641452   0.0371141   0.00998775
C  2.31821  -0.386882  1.40808   -0.497363   -0.199413    0.573632  
C  3.65845  -0.401671  1.70409    0.0545469  -0.635275   -0.0386952 
H  6.66693  -2.47896   1.63268    0.00363895 -0.00989295  0.472356  
H  7.82782  -1.61231   0.644809  -0.513331    0.47251    -0.0544971 
H  6.30377  -2.24284  -0.0267672  0.112032   -0.499117   -0.747272  
H  7.47818   0.369647  1.97816   -0.0863572   0.247828   -0.0917377 
H  6.76081   1.39112   0.715963  -0.312654   -0.356846   -0.0591495 
H  5.92866   1.13474   2.28644   -0.0162166  -0.109406   -0.398426  
H  4.82778  -0.816237 -1.44189   -0.0189061  -0.400888    0.469625  
H  2.51466  -0.93236  -1.89329   -0.0841877  -0.04712     0.121188  
H -0.11143  -1.22243   0.298246  -0.460844    0.45056     0.060737  
H  0.255817  1.5578   -0.999994   0.0137472  -0.120978    0.155442  
H -2.05946  -1.32799  -0.44478   -0.240725    0.00402933  0.0755796 
H -4.56047  -1.14832  -0.62963    0.0504348   0.0219584   0.0509967 
H -4.12812   3.02844  -1.56251    0.0364233  -0.233811   -0.0837272 
H -1.65911   2.8093   -1.48475   -0.182367   -0.369957    0.175902  
H  1.63837  -0.230048  2.25574    0.0587087  -0.0312897  -0.532513  
H  3.93556  -0.429431  2.74193    0.272421    0.460843    0.150386  
36
Energy=-232.362652206 Properties=species:S:1:pos:R:3:forces:R:3
C  6.99045   -0.157535    0.422097  -0.0342572   0.683196   -0.455475   
N  5.90701    0.0144094   1.35612    1.57202    -0.434228    1.5457     
C  6.16003    0.409555    2.73012    0.756298   -0.914636    0.0608421  
C  4.63123   -0.0592011   0.931923  -2.0314     -0.352867   -0.71533    
C  4.06799    0.788352   -0.0294837  0.638889    0.716061    0.340536   
C  2.77299    0.649303   -0.42666   -1.37266     0.192968   -0.307454   
C  1.9042    -0.331085    0.0861166  1.11048     0.648256    0.609465   
C  0.502503  -0.446384   -0.186746  -2.15605     0.230687   -1.11996    
C -0.348577   0.515804   -0.642938   1.2067      0.781966    0.262372   
C -1.7845     0.643485   -0.971309  -0.60892    -2.25031     0.705395   
C -2.20974    0.327203   -2.26976    0.76461     0.431927    0.164585   
C -3.5108     0.00539625 -2.55691   -0.870858    0.343892    0.651874   
C -4.43461   -0.00592648 -1.50292    1.07827     0.00396808  0.503792   
N -5.77618   -0.423888   -1.77077   -0.311451   -0.768384    0.614111   
O -6.0814    -1.58371    -1.59088    0.406085   -0.0365786  -0.0442627  
O -6.54761    0.428136   -2.10108   -0.662521    0.933515   -0.511618   
C -4.06024    0.3487     -0.186371  -0.400417   -0.195239   -1.11183    
C -2.74913    0.694482    0.0590655  0.520973    0.0549737  -0.037244   
C  2.48131   -1.16783     1.04943   -0.513448   -0.711967    0.0420593  
C  3.79141   -1.05412     1.44285    0.0464762  -0.193928   -0.471547   
H  6.68512   -0.695576   -0.475925  -0.361424   -0.239934    0.24199    
H  7.91856   -0.636098    0.768961  -0.57097     0.170521    0.478075   
H  7.1925     0.841682    0.090479   1.04199     0.769204   -0.584296   
H  7.14358   -0.0111204   2.98319   -0.0728715   0.204967    0.140388   
H  6.20406    1.49404     2.92897   -0.197964   -0.174641   -0.379265   
H  5.44657   -0.0550808   3.42999    0.0142721   0.265491   -0.400109   
H  4.58513    1.69322    -0.362302   0.197104   -0.603573   -0.0715645  
H  2.37481    1.37959    -1.12645    0.00577465 -0.183763   -0.0168483  
H  0.148839  -1.47585    -0.0570023 -0.258853    0.432498    0.120237   
H  0.0358604  1.52005    -0.806524   0.753931    0.0323321   0.158468   
H -1.46143    0.37365    -3.05037   -0.0790849  -0.254613   -0.0425473  
H -3.85006   -0.227883   -3.55444    0.121059   -0.0368142   0.000869957
H -4.793      0.289833    0.61033    0.113906    0.13739    -0.153291   
H -2.45836    0.987686    1.0713     0.0118065  -0.250969   -0.406301   
H  1.90964   -1.98659     1.50566    0.00146549  0.40169    -0.323448   
H  4.20457   -1.85722     2.02507    0.141043    0.166943    0.511633   
36
Energy=-232.139214469 Properties=species:S:1:pos:R:3:forces:R:3
C  7.05741  -0.413871   0.175504   0.312762   0.991786    -0.382607 
N  5.9902    0.164532   0.953561   2.1833    -0.271457     0.534925 
C  6.28094   0.94902    2.13896   -0.440824  -0.257949     0.35107  
C  4.72648   0.0521796  0.502576  -2.20004   -0.422617    -0.394692 
C  4.27308   0.571925  -0.715689   0.810936   0.618447     0.25332  
C  2.98339   0.408545  -1.12081   -1.8365    -0.0192613   -0.473038 
C  2.01286  -0.27534   -0.366311   1.04535    1.47224      1.75083  
C  0.556042 -0.324757  -0.459193  -1.19456    0.129667    -1.41083  
C -0.486205  0.469278  -0.0830535  2.64022   -2.59321      0.529604 
C -1.86122   0.0142129 -0.327611  -0.814564   1.6877      -0.814345 
C -2.68218  -1.00491    0.176628   1.61358    0.0748924    0.156175 
C -4.02202  -1.07319   -0.104296  -0.461408   0.70311     -0.665071 
C -4.57479  -0.0793809 -0.923594   0.761489   0.573445    -0.0208878
N -5.98545  -0.0566235 -1.16052    0.265513  -0.377513    -0.948285 
O -6.36865   0.113325  -2.2985     0.180174   0.349842    -0.211882 
O -6.71055  -0.278869  -0.235857  -0.627129  -0.195575     1.13268  
C -3.77726   0.941714  -1.48974   -0.552977  -0.67866      0.281625 
C -2.42852   0.961662  -1.20812   -0.59236   -0.00949429  -0.0218172
C  2.48102  -0.78536    0.851013  -0.318054  -0.512974     0.338256 
C  3.78351  -0.6482     1.26183    0.166497  -0.484985    -0.459853 
H  6.85526  -0.367136  -0.895061  -0.334866  -0.0771718   -0.0495642
H  7.39978  -1.43914    0.381243  -0.467496   0.147642     0.489252 
H  7.85747   0.28128    0.336416   1.11813    0.0231304   -0.045383 
H  5.5495    0.670042   2.91068    0.172334   0.0528768    0.0421807
H  7.28647   0.798368   2.5677    -0.429762  -0.126545    -0.528312 
H  6.12658   2.02469    1.95501    0.204371  -0.101244    -0.121005 
H  4.88121   1.27177   -1.29652    0.112485  -0.591332     0.138621 
H  2.67554   0.8925    -2.04418   -0.0551988 -0.112904     0.0572484
H  0.377234 -1.20416   -1.08879   -0.842139   0.0162722    0.273482 
H -0.279551  1.3612     0.504162  -0.349965  -0.146073    -0.251147 
H -2.20067  -1.75987    0.784634  -0.150265   0.000543027  0.115618 
H -4.6595   -1.85977    0.269189   0.0834051  0.0362337    0.0769355
H -4.24665   1.71589   -2.08595    0.0454471 -0.235048    -0.021205 
H -1.80396   1.73781   -1.6583    -0.233428  -0.300146     0.296263 
H  1.82281  -1.35901    1.5166     0.0379444  0.326554    -0.430974 
H  4.10312  -1.24089    2.09922    0.147591   0.309778     0.432818 
36
Energy=-231.433661437 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91218  -0.526048   1.03262     0.592284    0.382383  -0.0347524 
N  6.05647   0.356194   0.279325    2.58823     0.0152767 -0.3626    
C  6.61311   1.46802   -0.468693   -0.366913    0.551149   0.149758  
C  4.76223   0.0181503  0.125518   -1.95569    -0.312433  -0.181557  
C  4.32134  -1.18102   -0.446749    0.703462    0.0688418 -0.431527  
C  2.99509  -1.46885   -0.557718   -2.13828    -0.560246  -0.449664  
C  1.97364  -0.604622  -0.123365   -0.182547    3.61603    0.0325356 
C  0.502081 -0.436999  -0.208408   -0.429286   -2.92256   -0.703859  
C -0.476661  0.504     -0.0865908   1.62275    -0.684368   2.36163   
C -1.91044   0.1593     0.206808    0.377012    0.0125418 -2.61191   
C -2.85754   0.484375   1.18873     1.78976     0.187049   0.170391  
C -4.20607   0.364753   0.974444   -0.376802   -0.701186  -0.939884  
C -4.63576  -0.0974438 -0.277035    1.09643     0.336695  -0.120375  
N -6.03985  -0.142908  -0.546794   -0.191744    0.398669  -0.905856  
O -6.54022   0.729907  -1.22395     0.335939    0.190343   0.0857234 
O -6.63494  -1.09489   -0.134752   -0.569934   -0.93321    0.678172  
C -3.71623  -0.478437  -1.28128    -0.839755    0.249176   0.61788   
C -2.36756  -0.371625  -1.01954    -0.730046   -0.301413   0.0221651 
C  2.43087   0.591925   0.442661    0.819943    0.800902   0.617526  
C  3.76447   0.885578   0.581846    0.00682495 -0.173884   0.528424  
H  7.87312  -0.0391778  1.20207     0.0603631   0.0787471 -0.193458  
H  7.13861  -1.53515    0.656897   -0.388654    0.200172  -0.288466  
H  6.45825  -0.586766   2.0019     -0.255806   -0.541779   0.744219  
H  6.25171   2.39106    0.00646546  0.183808    0.171792  -0.0942957 
H  7.71533   1.51648   -0.487576   -0.583529   -0.407793   0.133691  
H  6.23476   1.49599   -1.50349     0.19266    -0.227402   0.183495  
H  5.00979  -1.84285   -0.980597   -0.0363607   0.16341    0.602626  
H  2.71509  -2.38496   -1.07146    -0.0559838   0.0157914  0.0609046 
H  0.237437 -1.4825    -0.404911   -1.3463      0.0695502  0.214087  
H -0.189051  1.54217    0.0635726  -0.182759   -0.0826227  0.0558366 
H -2.47187   0.814018   2.1448     -0.15636     0.192831   0.00763943
H -4.94208   0.601086   1.72744     0.136561    0.0525939  0.0386853 
H -4.08564  -0.79337   -2.25056     0.0271707  -0.0464068  0.19015   
H -1.65222  -0.682536  -1.78553    -0.336941    0.236801   0.334186  
H  1.72864   1.33638    0.840124    0.284144   -0.518166  -0.224737  
H  4.02463   1.72024    1.2066      0.30635     0.422729  -0.286785  
36
Energy=-232.054725068 Properties=species:S:1:pos:R:3:forces:R:3
C -2.93249   3.86523    0.948574 -0.385304   1.20079   -0.196494 
N -1.75377   3.92632    0.119697 -0.0580452  1.32016    0.361323 
C -1.42212   5.05648   -0.729754 -1.2484     0.230622  -0.0319289
C -0.832025  2.9571     0.274547  1.46755   -1.70957    0.0310712
C -0.185387  2.66717    1.48189   0.040351   0.930024   0.0402362
C  0.726932  1.66057    1.57433   1.78839   -1.42321    0.222104 
C  1.09709   0.845592   0.489113 -1.42927   -0.372163  -2.65137  
C  1.97354  -0.295312   0.158256  0.986256  -0.0653753  2.77791  
C  1.86767  -1.4962    -0.478077 -0.205115   2.35155    1.4714   
C  2.88087  -2.51552   -0.314445  0.0174625 -0.735142  -1.55875  
C  3.70766  -2.79986    0.782104 -0.609298   1.08839   -0.0745498
C  4.54394  -3.88556    0.807426  0.0486969 -0.651862  -0.811286 
C  4.55809  -4.73235   -0.309363 -0.809166   0.547621  -0.497952 
N  5.34406  -5.92746   -0.290165  0.948089   0.424999  -0.291575 
O  6.31639  -5.97775   -1.01318  -0.102692   0.120387  -0.36657  
O  5.04129  -6.78571    0.485656 -0.521461  -0.750668   0.799836 
C  3.77446  -4.46071   -1.45451   0.516092  -0.197222   0.768891 
C  2.96717  -3.34398   -1.45505   0.0704069 -0.404154   0.108008 
C  0.444674  1.15097   -0.711832 -0.788902   0.226683  -0.682618 
C -0.493643  2.1475    -0.8146   -0.310828  -0.156522   0.0764869
H -3.30588   4.87553    1.11899   0.0301608  0.227042   0.206209 
H -2.91403   3.37221    1.93209   0.685935  -0.024418  -0.582002 
H -3.66535   3.40234    0.317799 -0.931797  -0.680293  -0.0480695
H -2.22569   5.78946   -0.570368  0.254254   0.0328929 -0.104389 
H -0.464665  5.56893   -0.534137 -0.198258  -0.548855   0.200381 
H -1.47229   4.78444   -1.79662   0.202056  -0.0496878  0.224599 
H -0.254502  3.34231    2.34002  -0.438936  -0.348125  -0.280608 
H  1.24357   1.5283     2.52152  -0.0825779 -0.153334  -0.0159515
H  2.86238  -0.0681563  0.758322  0.443825  -0.917842  -0.184468 
H  0.997805 -1.68214   -1.10403   0.297344  -0.200167   0.189116 
H  3.67536  -2.10141    1.60831   0.016266  -0.1727     0.108368 
H  5.19236  -4.10619    1.64136  -0.110029   0.0601497  0.0427416
H  3.78128  -5.15962   -2.28313   0.134887   0.185399   0.0800896
H  2.3735   -3.11894   -2.34503   0.186368  -0.0934772  0.43084  
H  0.63246   0.5689    -1.62356   0.0282495  0.206246   0.54548  
H -1.08797   2.17699   -1.70934   0.0674494  0.501836  -0.306514 
36
Energy=-233.490647353 Properties=species:S:1:pos:R:3:forces:R:3
C  5.99862   3.148     0.566958   0.225451  -0.0107097 -0.967727  
N  5.49995   2.2904   -0.530085   2.37299    1.35804    0.193503  
C  6.27945   2.26415  -1.74242    0.0804915 -0.657531  -0.400231  
C  4.33328   1.60371  -0.461585  -1.43231   -0.28873    0.511806  
C  3.11552   2.27773  -0.190356   0.013452  -1.31118   -0.413808  
C  1.9232    1.57742  -0.0833934  1.00599   -0.0666837  0.197617  
C  1.88504   0.181561 -0.2152     0.839979   0.286961  -0.0434218 
C  0.743487 -0.645301 -0.0163591 -0.159645  -0.395551  -0.614194  
C -0.476399 -0.283791  0.411037  -0.197198  -0.151646   0.0538528 
C -1.61461  -1.16253   0.510306   0.146197   0.372386  -0.00629405
C -1.54551  -2.55071   0.459095   0.777003  -0.868164   0.328712  
C -2.67036  -3.32665   0.583987  -0.535965   0.693877  -0.183257  
C -3.91212  -2.67636   0.646214   0.104577  -0.993425   0.411039  
N -5.07066  -3.50883   0.790342  -0.612345   0.350436  -0.215867  
O -4.95294  -4.71546   0.786963   0.45714   -0.231406   0.00542633
O -6.15536  -2.96131   0.889765   0.0492658  0.295373   0.0475097 
C -4.012    -1.29319   0.719164  -0.193586  -0.679624  -0.266637  
C -2.86739  -0.562206  0.669225   0.214038   0.129901  -0.0338969 
C  3.08849  -0.462669 -0.550247   0.412475  -0.283159  -0.0640576 
C  4.29208   0.212044 -0.628686  -0.542296   0.0710238 -0.0231965 
H  6.49779   2.53805   1.33494   -0.0740485  0.078476  -0.20248   
H  5.13739   3.62107   0.99448   -0.278135   0.415986   0.482892  
H  6.73159   3.94588   0.228206  -0.959296  -1.04177    0.0709352 
H  7.3769    2.14974  -1.62286   -0.63677   -0.127049   0.286426  
H  5.88082   1.4571   -2.36504    0.328188  -0.169563   0.105163  
H  6.12088   3.1503   -2.35273   -0.0220732  0.573378   0.0910463 
H  3.1265    3.33823  -0.209809  -0.070169   0.65013    0.305048  
H  1.03808   2.11011   0.155188  -0.614191   0.329879   0.0244152 
H  0.94197  -1.65832  -0.379691  -0.392398   0.140991   0.395928  
H -0.716849  0.734764  0.684083   0.314645   0.0715191 -0.0182308 
H -0.574772 -3.0605    0.448361  -0.386828   0.351362  -0.153962  
H -2.65936  -4.39877   0.61278    0.125196  -0.172918  -0.0434754 
H -4.97114  -0.833388  0.757781  -0.486023   0.168077   0.175336  
H -2.94353   0.497162  0.759065   0.0851032  0.540282  -0.0357657 
H  3.10593  -1.54907  -0.718706  -0.118782   0.528219   0.202512  
H  5.19814  -0.348811 -0.773194   0.159877   0.0428112 -0.202667  
36
Energy=-232.330944655 Properties=species:S:1:pos:R:3:forces:R:3
C  6.01902   -1.67281   2.40234   -0.714141   -0.312397   -1.04199   
N  4.67374   -2.275     2.52607    1.8186     -0.131794    0.558818  
C  4.51732   -3.44227   3.35818    0.127303   -0.344496    0.0230473 
C  3.5959    -1.81182   1.84705   -0.97526     0.825676   -1.26532   
C  3.62599   -1.70623   0.433278  -1.17212    -0.200345    0.859447  
C  2.54037   -1.19985  -0.265665   0.391867    0.232736    0.974707  
C  1.38969   -0.754093  0.401042   2.11265     1.24849     0.783161  
C  0.426731   0.128641 -0.237281  -1.85174    -0.810365   -0.845285  
C  0.407159   1.25319  -0.969739   2.11406    -0.686299   -1.1216    
C -0.611263   1.86391  -1.82668   -1.53173    -0.740827    1.62313   
C -0.709252   2.1003   -3.19378    1.10359    -0.805467   -0.42509   
C -1.85941    2.59943  -3.7514    -0.518545    0.425856    0.910075  
C -2.89715    2.97788  -2.88618   -0.170954   -0.144727   -0.539368  
N -4.09461    3.5006   -3.47728   -0.344133   -0.0403163  -0.57622   
O -4.99329    3.92556  -2.7833     0.24805    -0.0255959   0.524237  
O -4.17413    3.46222  -4.69319    0.178276    0.023056   -0.0317565 
C -2.83681    2.73631  -1.51999   -0.277435    0.614828   -0.660938  
C -1.70909    2.16926  -1.01634   -0.252093    0.155288   -0.146541  
C  1.35007   -0.928166  1.79521   -0.4463      0.109369    0.149578  
C  2.43285   -1.39951   2.51315   -0.100253   -0.224439   -0.580518  
H  6.77541   -2.45597   2.24252   -0.184602    0.173327   -0.00613805
H  6.21069   -1.17973   3.33423    0.41196     0.449441    0.497668  
H  6.11506   -0.921149  1.55712   -0.492626   -0.957072    0.969835  
H  4.04737   -3.30102   4.35366    0.0728283   0.223872   -0.517243  
H  3.96172   -4.18728   2.78011   -0.395408    0.0416364   0.224147  
H  5.47647   -3.92551   3.52958    0.294175    0.249765    0.103369  
H  4.44352   -2.1517   -0.0750032  0.603598    0.0219525  -0.384289  
H  2.61188   -1.10263  -1.31901   -0.0556626   0.0873353  -0.721856  
H -0.465013  -0.496758 -0.131073  -0.874366    0.824609   -0.419665  
H  1.29869    1.83361  -1.16494    0.823478   -0.30819     0.440474  
H  0.0846148  1.77104  -3.87474   -0.142468    0.23102     0.418434  
H -2.00343    2.73967  -4.80497    0.146397   -0.00126656 -0.173855  
H -3.63965    3.04376  -0.892466  -0.51929     0.0478562   0.237048  
H -1.67795    1.95394   0.0271144  0.152387   -0.10264     0.453633  
H  0.451353  -0.646165  2.36243    0.416218    0.0686372  -0.402289  
H  2.38749   -1.4021    3.58754    0.00368378 -0.218515    0.109152  
36
Energy=-231.713802547 Properties=species:S:1:pos:R:3:forces:R:3
C  4.01418    2.12126    4.49664  -0.243973   -1.07544    0.785817  
N  2.935      1.1139     4.40571   0.927323    0.721629   1.73345   
C  2.35833    0.621967   5.6337   -0.531109    1.02264    0.474632  
C  2.54907    0.545544   3.23722   0.29909    -0.725284  -1.75767   
C  3.49196   -0.121719   2.41471  -1.61642    -0.302928  -0.0355777 
C  3.11188   -0.67468    1.20092  -0.576694    0.444002  -0.292117  
C  1.79254   -0.572074   0.736084 -2.6767      3.57384   -0.6445    
C  1.16907   -0.411825  -0.679673  2.87163    -3.28242    0.948504  
C  0.221856   0.152545  -1.44501   0.70449     0.151663   1.22607   
C -0.119377  -0.27065   -2.78056  -0.0089558   0.168299   0.00465803
C  0.484465  -1.32462   -3.45801   0.425975   -0.941185   0.42941   
C  0.0610428 -1.70727   -4.70591  -0.723737    0.730617  -0.413565  
C -0.923161  -0.927651  -5.33222   0.0138736  -0.754952   0.275432  
N -1.36946   -1.34864   -6.62828  -0.00759872  0.085826  -1.30066   
O -1.96708   -2.39638   -6.75042   0.0861991  -0.0790389  0.596028  
O -1.09629   -0.640489  -7.58229  -0.00315569  0.236936   0.449525  
C -1.55829    0.11756   -4.67449   0.4595     -0.474034  -0.861347  
C -1.16216    0.416618  -3.40934   0.349938    0.100796   0.425397  
C  0.857259   0.0327717  1.5934   -0.296183    0.433872   1.1893    
C  1.22176    0.618683   2.79085   0.0715001  -0.548947  -0.0421525 
H  3.5942     3.11292    4.72295   0.0019947  -0.254824   0.00861943
H  4.4846     2.14674    3.53417   0.338524    0.151978  -0.399054  
H  4.79538    1.88771    5.28645  -0.916864    0.0207487 -0.788548  
H  2.90828   -0.15485    6.20457   0.190157    0.42155   -0.537568  
H  2.21684    1.51508    6.25031   0.209696   -0.155618   0.526355  
H  1.34493    0.251886   5.49611   0.0177168  -0.254987  -0.402088  
H  4.45572   -0.302037   2.81942   0.698689    0.0719663 -0.00535403
H  3.85099   -1.13507    0.59606   0.537296   -0.331814  -0.511959  
H  1.77656   -1.24438   -1.04769  -0.502796   -0.0195525 -1.70444   
H -0.323145   1.03453   -1.13696  -0.0705833  -0.0890993  0.401636  
H  1.22639   -1.95745   -2.9566   -0.2121      0.492245  -0.212727  
H  0.45333   -2.55061   -5.24003   0.206422   -0.159108   0.0387123 
H -2.29537    0.692652  -5.18326  -0.470419    0.190579  -0.194917  
H -1.6735     1.1971    -2.89407  -0.146723    0.406411   0.331802  
H -0.2016     0.0920536  1.30313   0.657214    0.0446684 -0.0165573 
H  0.485888   1.16842    3.35001  -0.063218   -0.0210389  0.275461  
36
Energy=-231.822047207 Properties=species:S:1:pos:R:3:forces:R:3
C  2.28106   -3.97781    3.86859    0.14143    1.08188     0.754631 
N  3.03288   -2.74774    3.53785    0.654527  -2.1351      0.953626 
C  4.33397   -2.55183    4.12851    0.209312  -0.00401515  0.539212 
C  2.53108   -1.76463    2.75106   -1.26115    1.03274    -0.745807 
C  1.29474   -1.14753    3.06959    1.21766    0.654568   -0.818219 
C  0.757479  -0.165976   2.2502     0.317405  -0.222546   -0.625728 
C  1.40403    0.231033   1.07053    0.869032  -2.78964    -3.11172  
C  0.825517   0.696275  -0.281782  -0.793019   2.18893     3.1913   
C  0.763079   0.542756  -1.6137     0.844844  -0.599247    1.24175  
C  0.182182   1.48184   -2.54063   -0.48007   -0.140445    0.0127802
C  0.0659916  2.84872   -2.31135    0.678068   0.606645    0.675091 
C -0.505712   3.68228   -3.23941   -0.420125  -0.573461   -0.829799 
C -1.07927    3.09924   -4.37951    0.597638   0.633055    0.088617 
N -1.65635    3.98468   -5.34858   -0.968617   0.38123    -0.513086 
O -0.997768   4.89714   -5.79971    0.465214  -0.114639    0.369959 
O -2.81967    3.80355   -5.66498    0.183673  -0.436149    0.149851 
C -0.962136   1.74135   -4.64572   -0.531289   0.890637    0.0368028
C -0.320723   0.96076   -3.73674    0.268142  -0.187607    0.401521 
C  2.65982   -0.341831   0.805203   0.829014  -0.56053     0.207883 
C  3.19666   -1.34433    1.59058   -0.0846541  0.547223    0.274819 
H  2.97034   -4.76737    4.20399   -0.203809   0.418351   -0.16084  
H  1.79991   -4.28848    2.9629    -0.429281  -0.317867   -0.361405 
H  1.49673   -3.83665    4.67698    0.770179   0.0113325  -0.723925 
H  5.20251   -2.44742    3.44548   -0.683965   0.0471423   0.051737 
H  4.26555   -1.68168    4.78884    0.328956   0.36515    -0.170481 
H  4.56815   -3.36471    4.81208   -0.0420997 -0.310282   -0.167221 
H  0.869036  -1.36149    4.01729   -0.51394   -0.260982    0.39038  
H -0.185799   0.248129   2.5009    -0.72799    0.305136    0.112277 
H  0.352565   1.54873    0.215463  -0.844059   0.843524   -1.44902  
H  1.14066   -0.338635  -2.11411    0.213892  -0.197587    0.260341 
H  0.545873   3.31062   -1.44032   -0.332979  -0.387924   -0.225841 
H -0.561556   4.74824   -3.13452    0.0552781  0.167089    0.17799  
H -1.41643    1.33195   -5.51685   -0.10853   -0.169739   -0.503003 
H -0.202482  -0.0750661 -3.95858    0.0652653 -0.54543     0.0343939
H  3.23561   -0.0278081 -0.0773048 -0.506162  -0.203905    0.334066 
H  4.10456   -1.82675    1.27535    0.222209  -0.0175333   0.147071 
36
Energy=-232.834788813 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00435  -0.269982 -0.16598   -0.442771   0.542643  -1.09571  
N  5.91192  -0.779487 -1.02312    2.48124   -0.185465  -0.165163 
C  6.27538  -1.44752  -2.24798   -0.147958  -0.0323995 -0.434455 
C  4.60025  -0.592858 -0.736709  -1.41997    0.748434   0.715578 
C  4.08559   0.713053 -0.535377  -0.718332  -1.22469   -0.157122 
C  2.75256   0.909668 -0.20693    0.226805  -0.704647   0.13562  
C  1.87719  -0.173371 -0.0395244  0.792915  -1.02802   -0.418293 
C  0.486629 -0.228398  0.304756  -1.13533    1.00128    0.4175   
C -0.35467   0.813502  0.214542  -0.14056    0.586466  -1.84409  
C -1.80162   0.927697  0.400963   0.137323  -1.31779    1.52549  
C -2.8713    1.09109  -0.47283    0.66155   -0.251285  -1.18346  
C -4.16911   1.04015  -0.0300438  0.0170546  0.0775785  1.18068  
C -4.38692   0.936663  1.35219   -0.334228  -0.103403  -0.447687 
N -5.74819   0.889921  1.8008    -0.754588  -0.393187   0.0873095
O -6.08545   1.45309   2.82008    0.582105   0.18302    0.163159 
O -6.52912   0.238244  1.12871    0.249379   0.099021  -0.280797 
C -3.34103   0.752296  2.24694   -0.963209   0.551001  -0.15855  
C -2.07292   0.732008  1.75861   -0.192849   0.02663   -0.0160871
C  2.38669  -1.45543  -0.308454   0.4797    -0.460322   0.0799803
C  3.71864  -1.67527  -0.604419  -0.228925   0.376308  -0.0222719
H  7.93435  -0.823952 -0.364024  -0.473297   0.148601  -0.0298665
H  6.69755  -0.442638  0.846121   0.0120834  0.0729281  0.633669 
H  7.22345   0.835149 -0.304893  -0.295347  -1.0169     0.0103191
H  6.53088  -2.52523  -2.1769    -0.262655   0.378444   0.239051 
H  5.45796  -1.29897  -2.96048   -0.107265  -0.403092   0.10317  
H  7.11756  -0.956395 -2.73006    0.345272   0.14602    0.204363 
H  4.71503   1.53162  -0.778065   0.38366    0.569668   0.210213 
H  2.41107   1.89754  -0.0291623 -0.311422   0.67301    0.0487923
H  0.143027 -1.20903   0.648123  -0.0989332  0.472216  -0.155033 
H -0.058448  1.76281  -0.210781   0.867422   0.0446807 -0.118243 
H -2.70487   1.13433  -1.55578    0.116946   0.154706   0.469818 
H -5.0252    1.09862  -0.673544  -0.0264525  0.0518142 -0.233837 
H -3.54269   0.685233  3.28987   -0.171822  -0.170417   0.513315 
H -1.27407   0.556945  2.44222    0.454729  -0.0446206  0.20969  
H  1.73076  -2.33562  -0.24546    0.288349   0.51361    0.0594417
H  4.07688  -2.68592  -0.685842   0.129384  -0.081829  -0.246496 
36
Energy=-231.254411979 Properties=species:S:1:pos:R:3:forces:R:3
C  4.5485    0.68904    -4.52654    0.357952  -0.901785    0.35886  
N  4.06436  -0.545423   -3.87128    1.60278    0.0823775  -0.291492 
C  4.59124  -1.82406    -4.28361    0.739059   0.0586453  -0.699315 
C  3.08135  -0.550385   -2.938     -1.54029    0.719837    0.906796 
C  1.81147   0.0109482  -3.2263     0.335358  -1.15811     1.08724  
C  0.812273  0.0416783  -2.26497    0.398226   0.0136713   0.692169 
C  1.03068  -0.45739    -0.972492   3.23351    1.20861     2.52207  
C  0.482668  0.00902995  0.393225  -2.82958   -0.885282   -1.94155  
C  0.731374  0.401438    1.65245    1.47533    1.17387    -1.8647   
C -0.171527  0.753751    2.74596   -1.33331   -1.32245    -0.301662 
C -0.680395  1.96773     3.19511    0.414463   0.692314   -1.14475  
C -1.64204   2.02099     4.17253   -0.0227839 -1.11031     0.817084 
C -2.01411   0.81866     4.79276   -0.306905   0.398196   -0.455804 
N -3.02831   0.87973     5.80472   -0.551102   0.389038    1.09483  
O -4.13233   0.427774    5.5886     0.281297  -0.310888   -0.487792 
O -2.74534   1.43167     6.85426    0.327254  -0.00636958 -0.35452  
C -1.53887  -0.410022    4.3535    -0.437782   0.687827    0.788563 
C -0.644318 -0.42518     3.33051    0.156238   0.190971    0.0211315
C  2.27094  -1.07041    -0.724383   0.873122  -0.413604   -0.304446 
C  3.29052  -1.08183    -1.65731   -0.514996  -0.282137   -0.13907  
H  4.52158   1.53554    -3.8239    -0.0415691 -0.426426   -0.121027 
H  3.8756    0.880515   -5.33822   -0.192385   0.486078   -0.760442 
H  5.60605   0.608525   -4.93117   -1.22782   -0.268053    0.611842 
H  4.29757  -2.73463    -3.72112   -0.257585   1.04882    -0.15884  
H  4.33493  -1.93434    -5.34192   -0.293544  -0.473046   -0.141138 
H  5.67849  -1.79772    -4.29269    0.445554  -0.021709    0.27701  
H  1.60956   0.277325   -4.23299   -0.163242   0.476605   -0.479557 
H -0.112758  0.500914   -2.50481   -0.701173   0.374269   -0.109215 
H -0.537443 -0.188754    0.0499113 -1.04196    0.637094    1.49004  
H  1.71858   0.692704    1.98473    0.663107  -0.278936   -0.414212 
H -0.419351  2.90375     2.68711    0.111983  -0.450354    0.193936 
H -2.10807   2.92736     4.50678    0.0832898  0.25715    -0.0488602
H -1.83677  -1.30159     4.85271   -0.286141  -0.458025    0.151944 
H -0.306338 -1.37061     2.97266    0.268276  -0.372364   -0.232361 
H  2.47635  -1.52657     0.254741  -0.179206   0.443748   -0.419677 
H  4.25596  -1.46061    -1.37301    0.15458   -0.199273   -0.143076 
36
Energy=-232.039120369 Properties=species:S:1:pos:R:3:forces:R:3
C  6.47436  -0.738133  -1.81595   -1.02631    0.66512   -0.576987 
N  5.23235  -1.3326    -2.3561     1.03146   -0.18799    0.193085 
C  5.30542  -2.2515    -3.46615    0.929146  -0.0877263 -0.325789 
C  3.99969  -0.998478  -1.90194   -1.3645     1.09867    0.790069 
C  3.5754    0.354587  -1.89895   -0.866536  -1.22523   -0.123054 
C  2.32954   0.708492  -1.40288    0.563451  -0.794476   0.263671 
C  1.45998  -0.252791  -0.867082   2.39981    0.0436964  1.59074  
C  0.389868  0.093646   0.0812218 -2.00607    0.536734  -0.989075 
C  0.172381  0.631739   1.29144    1.91487   -0.889157   0.0228066
C -1.04241   0.937955   2.03564   -1.25787    0.0983368 -1.54638  
C -1.59937   0.320983   3.1508     1.1586    -0.428455   0.626203 
C -2.83101   0.689942   3.63026   -0.468785   0.870974  -0.668672 
C -3.56809   1.62819    2.89193    0.254504  -0.0376282  0.889273 
N -4.84484   2.01614    3.41679   -1.14845   -0.0172234 -0.209449 
O -4.95566   2.28928    4.59277    0.578822  -0.148371   0.111106 
O -5.79572   2.02732    2.65394    0.40795    0.0769589 -0.266385 
C -3.0316    2.27561    1.78671   -0.859486  -0.344666   0.594711 
C -1.77725   1.93625    1.38872    0.0683463 -0.154719   0.0222374
C  1.86805  -1.59586   -0.93937   -0.356156  -0.262599   0.183915 
C  3.11779  -1.9658    -1.39907   -0.296508   0.521294  -0.290839 
H  7.12733  -0.404973  -2.6367    -0.160954  -0.0390441  0.157014 
H  6.96352  -1.51853   -1.26824    0.54387   -0.326791   0.448401 
H  6.30346   0.148432  -1.12791   -0.199069  -1.16565   -0.899845 
H  4.45174  -2.93653   -3.64987    0.302608   0.870908   0.52224  
H  5.50582  -1.64955   -4.358     -0.354729  -0.0496886 -0.462665 
H  6.1939   -2.87298   -3.38103    0.171189  -0.355529   0.281629 
H  4.18038   1.05993   -2.41045    0.445125   0.558849  -0.0246101
H  2.06014   1.73376   -1.38403   -0.264786   0.688042   0.0563713
H -0.434259 -0.0970058 -0.613095  -1.17352   -0.0581435  0.974006 
H  0.979338  0.915168   1.9535     0.862998  -0.291757  -0.226286 
H -1.01087  -0.384061   3.7499    -0.204541   0.091138  -0.505306 
H -3.27331   0.287412   4.52063    0.0609713 -0.193836   0.146087 
H -3.62242   2.97649    1.24583   -0.277748   0.453485  -0.166898 
H -1.35449   2.45789    0.560896   0.286922   0.0912922 -0.428127 
H  1.20298  -2.39585   -0.583502   0.26596    0.529501   0.0423932
H  3.41995  -2.99503   -1.32308    0.0394144 -0.136319  -0.205588 
36
Energy=-232.766100027 Properties=species:S:1:pos:R:3:forces:R:3
C -4.37746    0.626245  0.668724   1.07405   -0.257643  -0.294209 
N -3.5735    -0.612525  0.751298  -2.23405    0.645743  -0.143077 
C -4.2665    -1.84553   1.03041    0.129507  -0.395275   0.0230952
C -2.22332   -0.621545  0.631825   1.71699    0.613809  -0.0143897
C -1.41942    0.178039  1.48343    0.374855  -1.23342   -0.677779 
C -0.0397525  0.20142   1.34386   -0.849314  -0.0943541 -0.693746 
C  0.603007  -0.543186  0.344015  -1.64503    1.57462   -0.895387 
C  1.96124   -0.247856 -0.0774134  1.12254   -1.31881    1.11604  
C  2.71294    0.816976 -0.397647  -1.04132   -0.313372   1.36751  
C  4.15798    0.847717 -0.486134   0.120815  -0.32478   -0.972148 
C  5.06749    0.192396  0.337144  -0.46567   -1.05546    0.565417 
C  6.41104    0.191324  0.0581879  0.0851835  0.858     -0.616587 
C  6.85789    0.971688 -1.01888    0.454203  -0.825114   0.424474 
N  8.26454    0.943516 -1.29556    0.390353   0.520381  -0.529795 
O  9.03736    0.514355 -0.465862  -0.259065  -0.232491   0.387358 
O  8.6402     1.38167  -2.3694    -0.285494   0.0391567 -0.0881705
C  5.97324    1.62061  -1.8702     0.749144  -0.0308457  0.432964 
C  4.64346    1.53399  -1.60347   -0.17044    0.183958   0.275157 
C -0.201802  -1.38124  -0.446887   0.282048  -0.303598  -0.264777 
C -1.58008   -1.39407  -0.345821   0.355889   0.100602   0.496601 
H -4.02852    1.36304   1.40789   -0.0844614 -0.128913  -0.219929 
H -5.38416    0.341235  0.900274  -0.501908   0.0666793  0.0403404
H -4.35688    1.12317  -0.351694   0.147657  -0.719293   0.942781 
H -4.84559   -2.29433   0.196735   0.399574   0.294788   0.106832 
H -3.52828   -2.56094   1.40605   -0.0119388 -0.0972408 -0.407534 
H -4.95357   -1.73544   1.86629   -0.294798   0.333709   0.105599 
H -1.89297    0.644247  2.31019   -0.223842   0.561409   0.36666  
H  0.526356   0.837961  1.97508    0.4718     0.377747   0.4014   
H  2.41128   -1.2297    0.0988099  1.07805    0.226524  -0.63937  
H  2.30068    1.81328  -0.482727  -0.449292  -0.0969044 -0.222857 
H  4.71767   -0.447624  1.15589   -0.0365619  0.454416  -0.27236  
H  7.14143   -0.349976  0.627337   0.0291209 -0.0925529  0.206915 
H  6.34806    2.21028  -2.67311    0.232252   0.135195  -0.486795 
H  3.96431    2.00461  -2.27683   -0.442836   0.225939  -0.215108 
H  0.255281  -2.02761  -1.20993   -0.0727238  0.498769   0.303356 
H -2.15158   -1.96667  -1.05427   -0.145281  -0.191378   0.091513 
36
Energy=-231.414876879 Properties=species:S:1:pos:R:3:forces:R:3
C  0.105307  3.57463  -4.28086    1.22134   -0.430425  -0.268289  
N  1.18247   3.61598  -3.2681    -0.771357   1.63645   -1.67235   
C  2.00624   4.79818  -3.22219    0.395734   0.0955022  0.298851  
C  1.45838   2.57732  -2.44202    0.089037  -1.69012    0.475555  
C  1.74728   1.29358  -2.97058    0.506005   0.588597   1.41311   
C  1.99545   0.217846 -2.13111   -0.395316   0.251667   0.571916  
C  1.94545   0.356861 -0.736321  -3.61307    1.35959    1.85611   
C  1.50162  -0.644995  0.346868   2.78537   -1.57513   -1.65253   
C  0.693029 -0.932112  1.37896   -1.10184    2.29337    0.168178  
C  0.663004 -1.97357   2.40567    1.68417   -1.21038   -1.6356    
C  0.434588 -1.94548   3.77734   -0.937815   1.21175    0.00737802
C  0.569113 -3.07366   4.54679    0.385123  -0.86771   -0.708258  
C  1.06033  -4.23392   3.92937   -0.302192   0.127318   0.499899  
N  1.20059  -5.40316   4.74772   -0.266535  -0.734383   0.461641  
O  2.18169  -6.10967   4.65766    0.233455   0.316528  -0.48938   
O  0.280992 -5.66047   5.50559   -0.0303783  0.421923  -0.0435303 
C  1.27851  -4.29858   2.55944    0.254176  -0.343093   0.943783  
C  1.06     -3.17953   1.81988    0.0709781 -0.268013   0.229566  
C  1.7245    1.64913  -0.229573  -0.0883837  0.921398  -0.00984022
C  1.44254   2.72663  -1.04782    0.548315  -0.247445  -0.0905656 
H  0.030231  4.54347  -4.79731    0.170782  -0.389216   0.304498  
H -0.803302  3.38747  -3.7445    -0.692465  -0.178304   0.0574579 
H  0.243275  2.77108  -5.07073    0.0107983  0.751115   0.850657  
H  1.51824   5.73306  -2.87629   -0.0293624 -0.552466   0.0352786 
H  2.87371   4.57011  -2.59499   -0.249129   0.196184   0.269867  
H  2.4503    5.01574  -4.19088   -0.174486   0.004421  -0.459836  
H  1.90193   1.21702  -4.01718   -0.168097  -0.254829  -0.619876  
H  2.17298  -0.734832 -2.56122    0.0888609 -0.744267  -0.272972  
H  2.32195  -1.31188   0.0641479 -0.0782864 -1.36464    1.26063   
H -0.178686 -0.337168  1.61557   -0.0234793  1.13077   -0.42569   
H  0.015434 -1.05161   4.25446    0.404987  -0.178999  -0.276337  
H  0.344499 -3.11531   5.59475   -0.0399408  0.183463   0.162652  
H  1.65892  -5.19317   2.12602    0.0629    -0.531284  -0.193735  
H  1.19572  -3.24046   0.764424   0.0716072  0.10141   -0.437964  
H  1.72882   1.82583   0.855655  -0.159585  -0.283156  -0.552652  
H  1.16699   3.66518  -0.601081   0.138083   0.252398  -0.0576244 
36
Energy=-232.84030199 Properties=species:S:1:pos:R:3:forces:R:3
C  6.05476  -2.36169     1.74825   0.641242    1.13792    0.149465 
N  5.79245  -0.972661    1.31299   1.38339    -0.42527    0.580223 
C  6.85262   0.00476474  1.3748    1.02119    -0.45625    0.0664854
C  4.56714  -0.534065    0.934044 -1.9243     -0.135143  -0.0689729
C  3.45441  -0.665484    1.80316   0.0491507   0.877053  -1.10333  
C  2.19077  -0.251712    1.40879   0.941803   -0.479555  -0.457449 
C  1.96667   0.286298    0.133018  0.870448   -1.40958    0.559839 
C  0.649989  0.474745   -0.402687 -0.573814    1.52456   -0.312039 
C -0.532631 -0.13032    -0.2109    1.01738    -0.416633   0.0405826
C -1.8083    0.252402   -0.769146 -0.278994    0.644477   0.0371928
C -2.04294   0.566665   -2.10354   0.692546   -0.494845  -0.727638 
C -3.27912   0.979254   -2.53317  -0.70533     0.389154   0.897308 
C -4.27304   1.19023    -1.56553   0.208778   -0.151617  -0.765827 
N -5.55558   1.61983    -2.04165  -1.20422     0.111131   0.148358 
O -5.68446   2.70714    -2.56221   0.629067    0.0163296 -0.0924296
O -6.4953    0.859996   -1.88101   0.387871   -0.1453     0.203445 
C -4.0753    0.866977   -0.229538 -0.460378    0.367435  -0.84713  
C -2.85922   0.388203    0.143123  0.467583   -0.248667  -0.0152976
C  3.091     0.471513   -0.689874 -0.0846662   0.267204  -0.369187 
C  4.35198   0.0360163  -0.328915 -0.435891    0.127618   0.360966 
H  6.33279  -2.98775     0.887001  0.00126699  0.178758   0.139284 
H  5.138    -2.72387     2.16855  -0.367654   -0.398486   0.236556 
H  6.88008  -2.45173     2.52244  -0.918778    0.420433  -0.847389 
H  6.60475   1.08198     1.27507  -0.470131   -0.966663   0.163052 
H  7.37085  -0.177872    2.32135  -0.0171465   0.442927   0.266062 
H  7.61368  -0.212574    0.62886   0.248737    0.0567516 -0.528732 
H  3.64544  -0.95943     2.80428  -0.0338372  -0.451459   0.565592 
H  1.376    -0.397865    2.07128  -0.591398    0.0231118  0.412769 
H  0.722774  1.42285    -0.944359 -0.806354   -0.299652  -0.548664 
H -0.638391 -1.01584     0.401055  0.414213   -0.0577268  0.24991  
H -1.28028   0.367068   -2.86568  -0.139035    0.213508   0.494325 
H -3.52376   1.17272    -3.55939   0.15108     0.0416016 -0.217007 
H -4.84919   1.04751     0.478541 -0.427419   -0.0443618  0.321941 
H -2.71999   0.109176    1.16238   0.243462   -0.0795181  0.494611 
H  2.98136   0.938734   -1.67914  -0.133808   -0.32167    0.453307 
H  5.1521    0.0983239  -1.04467   0.203947    0.142429   0.0598238
36
Energy=-232.749042152 Properties=species:S:1:pos:R:3:forces:R:3
C  3.17177   3.45782    1.72432    -0.632629  -0.31365    -0.565458  
N  1.78724   3.33136    2.08143    -0.100623   1.80123     1.42457   
C  1.26791   4.04148    3.26171     1.43932   -1.11217     0.244118  
C  0.874464  2.55667    1.39511    -0.364127  -1.04732    -0.466616  
C  0.571629  1.25303    1.85281    -0.0950962  1.19519     0.604043  
C -0.266128  0.444741   1.15325    -0.506277  -0.0477331   0.186148  
C -0.943211  0.87392    0.00627945  0.0285612 -0.527087   -0.283557  
C -1.80622   0.0061458 -0.750587   -0.0391856 -0.666079    0.0672031 
C -1.89957  -1.33327   -0.5855      0.160673   0.667152    0.0889024 
C -2.8018   -2.19751   -1.25202    -1.35491   -0.694632   -1.64451   
C -3.99553  -1.70889   -1.888       1.07659   -0.825643    0.891269  
C -4.88732  -2.60826   -2.39894     0.649134  -0.514388    0.613367  
C -4.65401  -3.97463   -2.33687     1.0293    -1.00571     0.545598  
N -5.67581  -4.86769   -2.75033    -0.34868    0.873704   -0.437234  
O -6.63022  -4.38471   -3.34728     0.181488  -0.448373    0.191094  
O -5.52776  -6.03288   -2.48196    -0.235143  -0.801534   -0.00992175
C -3.46584  -4.53779   -1.79269    -0.0403598  2.27183    -0.384041  
C -2.54005  -3.5962    -1.32641    -1.22637    0.0671481   0.02576   
C -0.652291  2.13512   -0.45528     0.276065   1.81581    -0.872191  
C  0.252546  2.9571     0.216713    1.06366   -0.0606923  -1.09535   
H  3.23934   3.0223     0.738806    0.308025   0.33416    -0.639466  
H  3.67855   2.7665     2.34624     1.2362    -0.55595     0.963043  
H  3.64527   4.44716    1.79228    -0.566414  -0.166046   -0.118226  
H  2.04649   4.40098    3.99688    -0.617851  -0.803837   -0.900296  
H  0.695992  4.86211    2.98005    -0.772102   2.00587    -0.817928  
H  0.532064  3.40965    3.71603    -0.0946631 -0.723082    0.821222  
H  0.938456  0.950878   2.82288     0.272802  -0.139319   -0.127749  
H -0.47064  -0.513378   1.56751    -0.114952  -0.628181    0.0429897 
H -2.35848   0.442258  -1.56401    -0.153455   0.283248   -0.0120607 
H -1.27437  -1.84883    0.105551    0.470749  -0.0838952   0.476962  
H -4.28929  -0.682404  -1.85176     0.213188   0.364759    0.03832   
H -5.84208  -2.30715   -2.69984    -1.0763     0.451363   -0.700174  
H -3.25309  -5.59182   -1.7892     -0.18597    0.0438796  -0.0199057 
H -1.63622  -3.96282   -0.90903     0.641672  -0.137782    0.294483  
H -1.07493   2.59195   -1.38913     0.185156  -0.870282    0.8999    
H  0.704993  3.78421   -0.356725   -0.70748   -0.00196282  0.6757    
36
Energy=-232.190928154 Properties=species:S:1:pos:R:3:forces:R:3
C -5.30911    3.38741    2.36083    0.680512  -0.40842    -0.38621   
N -5.11579    1.97719    2.17534   -2.20802   -1.17732     0.124626  
C -6.15076    1.01437    2.58783    1.55183    0.223494    0.571377  
C -3.97132    1.40761    1.65563    1.45595   -0.108053    0.0194001 
C -2.97839    0.901212   2.52646   -1.50663   -0.362569   -0.180603  
C -1.81151    0.404273   2.04067    0.409101  -0.576858   -0.313465  
C -1.55942    0.278104   0.670015   1.16041    1.44188    -0.14418   
C -0.213763   0.0920983  0.0899036 -0.133836  -2.50495    -0.0437767 
C -0.0888604 -0.878717  -0.843866  -0.682865  -0.140016   -0.280092  
C  1.02714   -1.46578   -1.51533    2.84489    0.224928    0.294202  
C  2.27413   -1.44451   -0.799257  -0.896761   0.195403   -1.32675   
C  3.42322   -1.76527   -1.46404   -0.632321   0.0637151  -0.711478  
C  3.40759   -2.13109   -2.80238   -1.0468    -0.146109   -1.16627   
N  4.64572   -2.31184   -3.47103   -0.559073  -0.106243   -0.82531   
O  4.60229   -2.39219   -4.69257    0.338983  -0.00659055  0.460912  
O  5.64091   -2.37443   -2.79478    0.779417  -0.0498843   0.108367  
C  2.21096   -2.24964   -3.56333   -0.130863   0.154964    2.37207   
C  1.03997   -1.97168   -2.84734    0.686007   0.43673     0.470253  
C -2.51129    0.77393   -0.188121  -1.36119    0.516314   -1.37803   
C -3.68951    1.34374    0.294654   0.156541   1.20004    -0.340328  
H -4.55819    3.84594    1.73524   -0.110398   0.542588   -0.55486   
H -4.9773     3.58423    3.34708   -0.0306675  0.778801    1.52047   
H -6.31323    3.80679    2.20763    0.291691  -0.525281   -0.238176  
H -6.08009    0.619646   3.64382    0.270586   0.276634   -0.911654  
H -7.09039    1.44292    2.47252   -1.70097    1.2275      0.139272  
H -6.17733    0.232742   1.85609    0.431148  -0.940746   -0.0944176 
H -3.20939    0.822679   3.57878    0.134616   0.279297    0.0500967 
H -1.11963    0.016201   2.74928    0.694204  -0.108468    0.284428  
H  0.690025   0.460831   0.541609  -0.186697   0.49919     0.181307  
H -0.941917  -1.38722   -1.2285    -1.26423    0.179971   -0.00992017
H  2.36469   -1.04967    0.18927   -0.298191  -0.0323789   0.337649  
H  4.35997   -1.58544   -1.03631    1.18843   -0.0943651   0.695605  
H  2.18487   -2.5841    -4.58495    0.158417   0.0873303   0.0636506 
H  0.118465  -2.04393   -3.36806   -0.696611   0.0223553  -0.275471  
H -2.42262    0.791555  -1.3067     0.379512  -0.146028    1.22342   
H -4.23829    2.01918   -0.38379   -0.166125  -0.916858    0.2639    
36
Energy=-232.172011899 Properties=species:S:1:pos:R:3:forces:R:3
C -1.45311    5.69917   1.21009   -0.475231  -0.850408  -0.278476 
N -1.05335    4.5309    1.94274   -0.238536   0.664504   2.90314  
C -0.684703   4.65388   3.36299   -0.432735   1.34616   -0.967967 
C -0.962633   3.25935   1.41427    0.366665  -0.836844  -1.06568  
C  0.283214   2.77656   0.950086  -0.438943   0.546671   1.37004  
C  0.382993   1.55824   0.358234   0.0900178 -0.666717   0.147979 
C -0.701646   0.68014   0.254961  -0.0576214  0.0623543 -2.05413  
C -0.710522  -0.454098 -0.695938   0.251411  -0.828241   1.99544  
C -1.3888    -1.56763  -0.335396   0.329575   0.887154  -0.456273 
C -1.3763    -2.79517  -1.04195    0.421686  -1.93297   -1.537    
C -1.1307    -2.8891   -2.45584   -0.582812   0.0396352  1.74929  
C -1.26257   -4.10173  -3.07013   -0.651018  -0.36973    0.908322 
C -1.60433   -5.24165  -2.35666   -0.295679  -0.0346694  1.69012  
N -1.87261   -6.43774  -3.07086    0.761883  -0.996084   0.21353  
O -1.16754   -7.40494  -2.81028   -0.558856   0.412656  -0.155547 
O -2.77045   -6.41504  -3.87397   -0.245421  -0.0929766 -0.433693 
C -1.79131   -5.25051  -0.945993   1.12471    1.62391   -1.22037  
C -1.59552   -4.00896  -0.328492  -0.465078  -0.0750299 -1.16129  
C -1.92038    1.13895   0.693678  -1.85163    0.440213   0.744787 
C -2.05351    2.41183   1.24867   -0.702287   0.499686  -0.890972 
H -2.31008    5.3603    0.647722  -0.910828   0.532636  -0.256707 
H -0.704964   5.8461    0.475101   1.06534    0.822598  -0.932113 
H -1.63769    6.63496   1.75585    0.0530559 -0.831229   0.154862 
H -1.40413    5.22779   4.01794    0.602169  -0.343745  -0.993017 
H -0.532772   3.72328   3.79975   -0.290696  -1.9414     0.607732 
H  0.304276   5.06472   3.37774    0.661433   1.09444    0.422371 
H  1.17097    3.35193   1.16858   -0.0141716  0.15664   -0.288498 
H  1.35389    1.24624   0.0558453  0.491069  -0.326347  -0.47022  
H  0.0195488 -0.553614 -1.47947    0.0473193  0.451381  -0.107679 
H -2.0206    -1.57539   0.521922  -0.173467   0.177505   0.59936  
H -0.991983  -2.02984  -3.07528    0.17274    0.413889   0.0801402
H -1.27448   -4.17793  -4.11264    0.324477  -0.0693714 -1.32908  
H -2.00332   -6.13883  -0.37835   -0.0421689 -0.0171306 -0.165148 
H -1.72383   -3.95925   0.723457  -0.0897686  0.146902   0.685326 
H -2.88501    0.569613  0.624878   1.2202     0.315603  -0.220764 
H -3.0642     2.85461   1.25903    0.533191  -0.421639   0.712185 
36
Energy=-231.975344335 Properties=species:S:1:pos:R:3:forces:R:3
C -6.72908   1.61042    -0.870998   0.204947   1.17419   -0.0430171
N -5.58526   2.18811    -0.21782    0.417554   0.5375     1.02872  
C -5.54536   3.53425     0.378264   0.664108  -0.97397   -0.947203 
C -4.38976   1.50191    -0.152436   1.45356   -0.667234  -0.636553 
C -3.37506   1.76235    -1.10283   -0.784347   0.770226   1.04898  
C -2.22014   1.04772    -1.10435    1.00144   -0.128075   0.458715 
C -1.92618   0.0896225  -0.12772   -0.991135  -0.915854  -0.273318 
C -0.822492 -0.855742   -0.101217   2.06992    1.40812   -0.619099 
C  0.429502 -0.345571   -0.0538294 -1.60186   -0.79486    0.273093 
C  1.59454  -1.14434     0.0845035  2.28786   -1.75501   -0.180121 
C  1.74447  -2.27063     0.966097  -0.272566   1.8444    -1.06774  
C  2.9706   -2.86107     1.08091    0.632703   0.841221  -0.641262 
C  4.06175  -2.41233     0.35065   -0.198068   1.41582   -1.08325  
N  5.33749  -2.97389     0.614837   0.968044   0.404003   0.601996 
O  6.0986   -2.31085     1.30881   -0.410248  -0.482364  -0.515155 
O  5.57888  -4.05246     0.135206   0.214001  -0.392439  -0.0196765
C  3.98224  -1.35411    -0.597437  -1.67304   -1.12102    1.01125  
C  2.70388  -0.800707   -0.741116   0.466967  -0.560745   1.16825  
C -2.90614  -0.180388    0.796966  -1.53408   -0.453113   1.27083  
C -4.12319   0.501027    0.77649   -0.845256  -0.927256  -0.34635  
H -6.65654   1.93322    -1.89863   -0.211085  -0.598603  -1.02142  
H -7.51606   2.19633    -0.472385  -1.47464    0.168315   0.424225 
H -6.96325   0.541505   -0.769958   0.695133   0.424165   0.186861 
H -4.90412   4.30528    -0.141582  -0.329997  -1.01806    0.36238  
H -6.51123   3.91319     0.436245  -1.90615    0.758212  -0.410178 
H -5.29479   3.41916     1.41318    0.929651   0.0728222  0.658278 
H -3.49377   2.60982    -1.76208   -0.122239  -0.208957  -0.236983 
H -1.48908   1.31282    -1.83009    0.561361  -0.162312  -0.510545 
H -0.917134 -1.91697    -0.248423  -0.494285  -0.053643   0.375506 
H  0.596938  0.706185   -0.0522928 -0.0676826  0.587703  -0.035987 
H  0.978891 -2.57716     1.64523   -0.488471   0.0478301 -0.0172963
H  3.16461  -3.55464     1.83861    0.0468861 -1.13393    0.768645 
H  4.8095   -1.03574    -1.20618    0.0515849 -0.0668216  0.138366 
H  2.58894  -0.00647785 -1.43503   -0.18112    0.520206  -0.415729 
H -2.83405  -0.9585      1.60241    0.353255   0.67848   -1.02834  
H -4.97631   0.0257787   1.2903     0.567298   0.761051   0.273129 
36
Energy=-231.749539747 Properties=species:S:1:pos:R:3:forces:R:3
C -5.93576    1.14804     2.74699    -0.254718  -1.0065    -0.183607 
N -5.72279    0.0938172   1.79332    -0.559805  -0.335483  -1.41877  
C -6.75658   -0.849094    1.33202     0.217065   1.54635   -0.36321  
C -4.48668   -0.110374    1.2148      1.67373   -0.331022  -0.0207472
C -3.61513   -1.09138     1.74274    -1.41779   -0.0451751 -0.512778 
C -2.36553   -1.25924     1.2379      0.0641741 -0.478285  -0.574029 
C -1.90175   -0.55006     0.124279    1.36982    0.585785   0.926622 
C -0.441949  -0.581267   -0.103714    0.307985   0.218175  -2.24981  
C  0.225376   0.345352   -0.829015   -0.423664   0.782476   0.672693 
C  1.58925    0.632392   -1.28301     1.92369   -2.21262   -0.415384 
C  1.92699    0.183928   -2.60703    -0.186612   0.365948   1.69567  
C  3.24162   -0.00495091 -2.92526     0.103165   0.34982    0.978233 
C  4.25219    0.247937   -2.00872     0.136021   0.47208    1.50091  
N  5.5831    -0.103986   -2.35159     0.239177   0.132336   0.971229 
O  6.39192   -0.149805   -1.43278    -0.0984736 -0.0436167 -0.581321 
O  5.81952   -0.328238   -3.51152     0.437645  -0.210462  -0.573581 
C  4.00971    0.763752   -0.704822   -1.63763    0.200662  -1.73934  
C  2.65992    1.0039     -0.419294    0.0662337 -0.745039  -0.702619 
C -2.73419    0.412659   -0.393883   -0.769651   1.42015   -0.921294 
C -3.998      0.641054    0.150708    0.279542   1.10916    0.466371 
H -5.39214    0.850815    3.63108     0.644614   0.516094   0.561195 
H -6.95163    1.00388     3.00919    -1.27482    0.478927   0.407844 
H -5.76171    2.19589     2.46531     0.221037  -0.441463  -0.278366 
H -6.72997   -1.17456     0.250694    0.215259   0.879196   1.02152  
H -6.74737   -1.70554     1.92048     0.471237  -2.04769    1.00974  
H -7.6925    -0.406856    1.60689    -0.840825   0.490576  -0.516971 
H -3.99983   -1.77371     2.48661     0.105392   0.20059    0.254934 
H -1.77206   -2.03206     1.66448     0.632097  -0.293362   0.255221 
H  0.0308314 -1.53832     0.0280177   0.222974  -0.0880443  0.603053 
H -0.239105   1.25918    -1.11782    -1.41047    0.594634   0.0270013
H  1.19251   -0.147947   -3.30823    -0.478389   0.0635447 -0.0256678
H  3.51639   -0.500244   -3.80388     0.316414  -0.340543  -1.27943  
H  4.78966    1.01309    -0.00784596  0.0371322 -0.139124  -0.126117 
H  2.42301    1.38797     0.540858   -0.298446   0.158548   0.64944  
H -2.47699    1.09394    -1.24775     0.12972   -0.896475   0.873789 
H -4.46847    1.61717    -0.0579004  -0.16283   -0.910139  -0.392411 
36
Energy=-231.963352339 Properties=species:S:1:pos:R:3:forces:R:3
C -0.355406   0.258276    -5.55095   0.456144  -0.255045   0.707918 
N  0.649345   0.165857    -4.52947   1.41838    0.281627   0.481363 
C  2.09165    0.0879692   -4.81972  -0.691604   0.683921   0.590546 
C  0.355864   0.141125    -3.18129  -0.796067  -0.404059   1.26853  
C  0.294398  -1.09483     -2.49621   1.04099    0.658178  -0.849356 
C -0.0653986 -1.15044     -1.18778   0.633765   0.0614745  0.466347 
C -0.303808  -0.00311461  -0.422942 -1.21863   -0.365371   0.0811369
C -0.924281  -0.261355     0.8833    0.234412   1.43305    1.17281  
C -2.03381    0.323444     1.39021  -1.77468   -0.87155   -0.415654 
C -2.87084   -0.00234384   2.57086   1.5453     0.152402   1.37121  
C -4.01883    0.727758     3.03699   1.8072    -0.641522  -0.835207 
C -4.34609    0.668743     4.36161   0.957836  -0.589636  -0.0944969
C -3.61043   -0.0955219    5.25601   1.23904   -0.886095  -0.0218296
N -3.91206    0.000456018  6.63895   0.647762  -0.801117   0.105574 
O -3.31365   -0.764995     7.38494  -0.385627   0.447364  -0.0182675
O -4.7279     0.820403     6.97618  -0.456054   0.375401   0.555696 
C -2.50753   -0.905277     4.86496  -1.47501    0.597903  -1.6565   
C -2.22456   -0.874635     3.49379  -0.755942   0.565493   1.14739  
C -0.256371   1.20437     -1.07717  -0.289002   1.72646   -0.34449  
C  0.0517067  1.27581     -2.43582  -1.18084    0.318589  -0.413069 
H -1.27329   -0.0614809   -5.08112  -0.521996   0.426792   0.0948282
H -0.11584   -0.533265    -6.21246   0.165517  -0.696248  -1.3929   
H -0.460992   1.19954     -6.10818   0.128723   0.0286162  0.372706 
H  2.79789   -0.0640075   -3.95137  -1.31055    0.440357  -0.702381 
H  2.2656    -0.672836    -5.50585   0.322579  -2.01507   -1.14044  
H  2.32831    0.958823    -5.39651   0.62639    1.08879    0.0801716
H  0.639091  -1.98262     -3.00604  -0.313265  -0.0700937 -0.114214 
H -0.0660859 -2.10933     -0.727387 -0.263864  -0.524936   0.444097 
H -0.257509  -0.739476     1.57875  -0.0475076 -0.79181    0.0151554
H -2.66232    0.932838     0.783713  0.0724424  0.624633  -1.04289  
H -4.54272    1.42999      2.42568  -0.066536   0.0841078 -0.489784 
H -5.05201    1.32225      4.77073  -1.14273    0.604329   0.38937  
H -1.96582   -1.54175      5.54151  -0.0800357  0.177029   0.117577 
H -1.41011   -1.46019      3.14836   0.463307  -0.291894  -0.231212 
H -0.477899   2.1995      -0.608104  0.121632  -1.26958   -0.0515975
H -0.256462   2.18743     -2.97587   0.888506  -0.302501   0.351863 
36
Energy=-232.082307258 Properties=species:S:1:pos:R:3:forces:R:3
C -0.42683    3.7523     4.15561  -0.937967   -0.431697    0.979617  
N -0.929192   2.40732    4.26534  -0.285582   -0.442694    1.28595   
C -1.09951    1.73024    5.56174   0.800185    1.79847    -0.171057  
C -1.19796    1.63613    3.15297   0.400755   -0.825437   -1.46955   
C -0.201902   0.77596    2.63464  -0.618152    0.274109    1.31371   
C -0.417046   0.0638112  1.49838  -0.259538   -0.405879   -0.0311092 
C -1.64713    0.063781   0.831244  0.975352    0.757739   -0.0832871 
C -1.69842   -0.671234  -0.416013 -0.484333    0.0716295  -1.36491   
C -1.11837   -0.38717   -1.60465  -0.0849427  -0.72046     2.82365   
C -1.177     -1.29051   -2.70933  -0.687108   -1.39299    -2.47102   
C -0.603005  -2.60211   -2.84521  -0.52102     2.09909     0.352387  
C -0.646602  -3.21941   -4.06268  -0.310226    1.0689     -0.347398  
C -1.25049   -2.61875   -5.15802  -0.68391     1.37031    -0.211651  
N -1.14204   -3.23739   -6.43007   0.444918   -0.794669    0.386595  
O -0.508261  -4.28401   -6.48859  -0.326083    0.417527   -0.301673  
O -1.67968   -2.6854    -7.35628  -0.144195    0.00946693 -0.731308  
C -1.90626   -1.35759   -5.09131   0.51786    -1.14309     1.83967   
C -1.89945   -0.768294  -3.82096   0.909341   -0.941217   -0.696315  
C -2.62152    0.901464   1.3182   -1.49483     0.73839     0.141272  
C -2.39707    1.68664    2.44917   0.134398    1.17854    -0.501429  
H -0.567935   4.11402    5.16295   0.625258    0.558299    0.370374  
H -1.1812     4.24368    3.59793  -0.473125    1.11816    -1.09197   
H  0.564417   3.99168    3.74604  -0.074193   -0.693209    0.198254  
H -1.67397    2.29935    6.35042   0.697061   -0.189433   -0.949513  
H -1.55093    0.800876   5.4505   -1.31701    -1.41339    -0.619073  
H -0.115772   1.45651    5.88486   0.859776    0.220115    1.0196    
H  0.694276   0.618004   3.21672   0.166374    0.244579   -0.155442  
H  0.364423  -0.583051   1.17853   0.401809   -0.358584   -0.49946   
H -2.43877   -1.45132   -0.402688 -0.0222717  -0.582382   -0.0884347 
H -0.484901   0.461058  -1.72065   0.323208    0.508703    0.00555526
H -0.0156773 -3.05681   -2.07737  -0.0208956   0.0483436   0.517103  
H -0.0857318 -4.08172   -4.24874   0.441186   -1.27387    -0.0909601 
H -2.4229    -0.909711  -5.92123   0.134168   -0.133378   -0.06853   
H -2.37414    0.174637  -3.71568  -0.256634    0.61789     0.183789  
H -3.63421    1.04713    0.857075  1.1741     -0.449405    0.098345  
H -3.0474     2.56701    2.58944  -0.00373685 -0.908484    0.428208  
36
Energy=-231.802982244 Properties=species:S:1:pos:R:3:forces:R:3
C -6.6341     0.543423   1.92717    1.04016     0.459319   0.0937421
N -6.00888    0.534158   0.634487  -2.54356     0.929276  -1.49844  
C -6.83767    0.751124  -0.562664  -0.612785   -0.954338   1.22049  
C -4.67017    0.29041    0.404717   1.06607    -0.820304   0.176367 
C -4.23877   -1.0148     0.0715507 -1.02957     0.956727  -0.643603 
C -2.91916   -1.29486   -0.0857729  0.549582    0.040795  -0.470821 
C -1.92738   -0.309781  -0.0211174  0.597795   -0.75094    1.54127  
C -0.495932  -0.621139   0.183219   0.0281501   0.70652   -2.39299  
C  0.40068    0.133179  -0.492871  -1.177      -0.551688   2.08843  
C  1.81063   -0.0743297 -0.363642   2.93283    -0.673175  -0.334552 
C  2.68836    0.203274   0.74123   -1.6579     -0.0675419 -1.7152   
C  4.03685    0.0863438  0.559229  -0.0148759  -0.0492449 -1.32669  
C  4.57143   -0.31474   -0.656745  -1.1141     -0.366552  -1.33767  
N  5.97881   -0.272598  -0.830457   0.825891   -1.11078   -0.0719686
O  6.55587   -1.34924   -0.921841  -0.240845    0.73912   -0.0554924
O  6.49911    0.813053  -0.878124   0.295143    0.294037   0.0565572
C  3.77234   -0.679617  -1.77627   -0.540868    0.118585   2.19757  
C  2.39219   -0.607342  -1.55026    1.05372     0.735      0.691432 
C -2.3306     0.961347   0.310449  -0.395043    1.87968    0.309539 
C -3.67567    1.25453    0.535791  -0.0207657   0.26539    1.18946  
H -6.02238    1.23333    2.4887    -0.320352    0.749919   0.882621 
H -6.41917   -0.399949   2.35773   -0.270458   -1.3799     0.815418 
H -7.70894    0.759169   2.00339    0.668672    0.0793288 -0.551173 
H -7.92581    0.983889  -0.368575   1.31898    -0.552075   0.14462  
H -6.45212    1.51263   -1.1554     0.737623    1.98796   -0.815005 
H -6.70484   -0.103802  -1.19396   -0.604745   -1.01258   -0.45983  
H -4.9863    -1.76049   -0.156586  -0.00512732 -0.120289   0.315821 
H -2.66625   -2.2906    -0.361361   0.4225     -0.627583   0.0320119
H -0.151507  -1.56021    0.578624  -0.321628   -0.0136693  0.403221 
H  0.0976448  1.00179   -1.02945   -0.210463    0.377463  -0.351434 
H  2.34525    0.636807   1.65535   -0.447581   -0.0414101  0.243031 
H  4.70925    0.452488   1.27098    0.767309    0.183451   1.11135  
H  4.17658   -1.04265   -2.7042     0.120687    0.0912682  0.0779476
H  1.74985   -0.867731  -2.35346   -0.502826   -0.106853  -0.459286 
H -1.64417    1.83782    0.451882  -0.351791   -1.21922   -0.141954 
H -3.90318    2.16226    1.12054   -0.0428335  -0.175693  -0.964782 
36
Energy=-231.985951564 Properties=species:S:1:pos:R:3:forces:R:3
C  1.97463   2.47123    -4.22325  -0.336526  -0.956263  -1.08403  
N  0.802025  1.63594    -4.19308  -1.06753   -0.271567  -1.02476  
C -0.060566  1.38425    -5.36044   1.61854   -0.0760955  0.271087 
C  0.345078  1.06884    -3.02093  -0.562435   0.0183386  1.62098  
C -0.626064  1.74268    -2.24407   0.0823813 -0.480311  -1.21939  
C -1.03601   1.24086    -1.05047  -0.626338  -0.425848   0.190183 
C -0.601465  0.00243188 -0.56506   0.721266   0.170044   0.648289 
C -0.941561 -0.565237    0.715816 -1.01351    0.836522   0.824481 
C -2.01323  -0.132871    1.41909  -1.75969   -1.18714   -0.456645 
C -2.77129  -0.891559    2.42871   1.08001   -0.001808   1.64514  
C -4.16374  -0.849541    2.78581   2.0166     0.567206  -0.640848 
C -4.54063  -1.27704     4.02694   1.15172   -0.128219   0.0208158
C -3.61466  -1.76931     4.9355    1.49141   -0.220122   0.113559 
N -4.04736  -2.0617      6.25459   1.00001   -0.0548079  0.19991  
O -3.17229  -2.1985      7.10079  -0.557053  -0.0225809 -0.106783 
O -5.23341  -2.15541     6.44462  -0.661028  -0.0890275  0.436663 
C -2.23108  -1.91435     4.63602  -1.3979     0.231366  -1.73214  
C -1.87567  -1.52364     3.33905  -1.15026   -0.167076   1.19828  
C  0.348714 -0.659586   -1.30478   1.53956   -1.03525   -1.01954  
C  0.826643 -0.12946    -2.50332   1.24789    0.292299   0.357348 
H  2.11868   2.59922    -5.2855    0.340336   0.807394  -0.298655 
H  2.74579   1.80389    -3.93776   1.47888   -0.290912   0.742967 
H  2.05855   3.41112    -3.66006  -0.723982  -0.264748  -0.0813217
H -0.183219  0.313454   -5.69846   0.627081   0.91199    0.543598 
H -1.00982   1.77822    -5.20692  -2.12412    0.424761   0.661899 
H  0.316066  2.02086    -6.135     0.524948  -0.139472  -0.882738 
H -1.11058   2.61059    -2.667     0.232551   0.216408   0.164164 
H -1.78755   1.78494    -0.53028  -0.296072   0.312367   0.527156 
H -0.303465 -1.29186     1.18665   0.0260283 -0.487646  -0.60557  
H -2.60512   0.683496    1.07639  -0.241366   0.504915  -0.625726 
H -4.89956  -0.365028    2.18157  -0.0472393  0.125452  -0.486623 
H -5.50369  -1.09314     4.38954  -1.32556   -0.0594301  0.263177 
H -1.51623  -2.34449     5.31443  -0.163215   0.0984267  0.126059 
H -0.854774 -1.61011     3.0637    0.558516   0.028222  -0.0903906
H  0.828361 -1.63161    -1.01409  -0.750699   1.02212    0.103326 
H  1.80036  -0.500495   -2.86647  -0.933185  -0.2095    -0.303929 
36
Energy=-231.753728408 Properties=species:S:1:pos:R:3:forces:R:3
C -6.16968    1.40493    -2.53049    0.587839    0.215051   0.963715  
N -4.79762    1.63338    -2.88742   -0.449822    1.59439   -2.55621   
C -4.49226    2.40275    -4.10474   -0.838383   -1.53655   -0.167418  
C -3.70823    1.13411    -2.2031     0.571993   -1.09209    0.492678  
C -3.1003    -0.0700386  -2.62871   -0.217155    1.26432   -0.729087  
C -2.07498   -0.619899   -1.92805    0.630336    0.106359  -0.0706288 
C -1.50368    0.00508077 -0.813966  -0.051044   -1.56448    1.12938   
C -0.674578  -0.775479    0.133943   1.45109     1.56543   -0.844904  
C  0.12154   -0.118024    1.00799   -0.882473   -0.179973   2.13685   
C  0.859106  -0.66847     2.16317    1.29625    -1.08094   -0.607687  
C  1.35373   -0.00609907  3.33996   -0.725111   -0.505405  -2.19303   
C  2.40344   -0.55838     4.01694    0.220771   -0.87333   -0.892767  
C  2.98302   -1.75048     3.60677   -0.582728   -0.777547  -1.3812    
N  4.15562   -2.20433     4.26379    1.08729     0.468464   0.00879419
O  5.17843   -1.55508     4.08257   -0.601298   -0.409552   0.255385  
O  4.0595    -3.19429     4.94376    0.164324   -0.3901     0.199779  
C  2.50751   -2.50695     2.49922   -1.26671     1.49737    1.18031   
C  1.3953    -1.95198     1.85417    1.09053     0.26232    1.105     
C -2.08946    1.17121    -0.383525  -0.668781    1.76195    0.736272  
C -3.18262    1.71876    -1.0552    -0.867562   -0.171825   0.920656  
H -6.20946    1.72723    -1.50092   -0.906304    0.507517   0.585259  
H -6.28174    0.35331    -2.47524   -0.678885   -1.44403   -0.215451  
H -6.96682    1.83935    -3.14976    0.857353    0.0897093  0.156035  
H -5.30473    2.41859    -4.8893     0.804431   -0.460419   0.937831  
H -4.25956    3.38804    -3.87037   -0.00914405  2.22857    0.661382  
H -3.55786    2.04367    -4.48559    0.382838   -0.682053  -0.764607  
H -3.39922   -0.488827   -3.57853   -0.238008   -0.196662   0.13231   
H -1.64716   -1.51221    -2.31816    0.289466   -0.68983    0.0495315 
H -0.439294  -1.80523    -0.0687624 -0.714844   -0.18997   -0.0574538 
H  0.0354921  0.93412     1.14876   -0.250832    0.73842   -0.337795  
H  1.03519    0.972136    3.62784   -0.405595    0.276785  -0.0548836 
H  2.9068    -0.0214131   4.75928    0.342603    0.624953   1.15842   
H  2.91621   -3.45773     2.20726    0.143066    0.0947269  0.0760686 
H  1.00082   -2.47562     1.02008   -0.109083   -0.252332  -0.458698  
H -1.77555    1.75225     0.523804  -0.149067   -0.942106  -0.871966  
H -3.81504    2.42875    -0.495175   0.69265     0.142854  -0.681875  
36
Energy=-233.018311375 Properties=species:S:1:pos:R:3:forces:R:3
C -2.42705   0.0679719  4.41595  -0.659882    0.275207   0.368622  
N -1.34341  -0.792098   4.06125  -2.51769    -1.29463    2.36227   
C -0.913043 -1.70617    5.08133   1.88242    -0.0372526 -0.0217869 
C -0.610936 -0.535498   2.95997   2.46739     0.830466  -0.791405  
C -0.989884 -0.949583   1.68183  -0.320026   -0.577799   0.142985  
C -0.249886 -0.620039   0.564733  0.867027    0.628025   0.661048  
C  0.980991  0.0899258  0.705942 -1.01597    -0.418371   1.19275   
C  1.85297   0.32347   -0.392409  0.0267511   0.0566477 -1.0351    
C  1.50456   0.300355  -1.7061   -0.346006    0.286306   0.3428    
C  2.43863   0.420207  -2.79752  -0.979358    0.799556  -0.396916  
C  3.79501   0.213172  -2.6449    1.03659    -0.802929   0.199225  
C  4.69624   0.332152  -3.67822  -1.04678     0.631043  -1.05434   
C  4.22166   0.778418  -4.93227  -0.335474   -0.0207901  0.187405  
N  5.12353   0.94949   -6.03827   0.949071   -0.54476    0.787537  
O  6.32532   0.840976  -5.78898  -0.754666    0.171278  -0.145301  
O  4.67784   1.1354    -7.14497  -0.306032    0.19533   -0.224799  
C  2.85187   1.02901   -5.10617  -0.360662    0.351821  -0.0799457 
C  1.97092   0.867703  -4.05451   0.313635   -0.279474   0.0748397 
C  1.39071   0.443821   2.01834  -0.306821   -0.356993  -0.0552964 
C  0.632291  0.135896   3.14083  -0.443433    0.176973  -1.50085   
H -2.09157   1.07971    4.39474   0.43369     1.22366    0.238792  
H -2.88364  -0.0947398  5.42065   0.576898   -0.312099  -0.816451  
H -3.2038    0.0464276  3.67867  -0.842438   -0.339837  -0.517997  
H  0.145971 -1.46249    5.27855   0.00472958  0.0561225  0.664541  
H -1.47571  -1.69993    6.02788   0.108179    0.158993  -0.784953  
H -0.809888 -2.7136     4.67981  -0.625398   -0.389299  -0.0125122 
H -1.82054  -1.67886    1.6496    0.271324    0.847268  -0.281768  
H -0.570155 -0.906058  -0.413715 -0.0643142  -0.249975  -0.251005  
H  2.88355   0.525386  -0.132307  0.0294889  -0.0890323 -0.00518724
H  0.442919  0.334377  -1.99947   0.591147   -0.298054   0.24614   
H  4.16322  -0.1941    -1.71321  -0.00587568  0.144811   0.0647868 
H  5.72984   0.119712  -3.5822    0.611346   -0.118173   0.170023  
H  2.41803   1.4194    -6.03504   0.652553   -0.303027   0.225061  
H  0.914864  1.07434   -4.21055   0.266314   -0.0763389  0.121576  
H  2.32543   0.972232   2.16525  -0.0463419  -0.0269826 -0.170159  
H  0.945097  0.531671   4.09453  -0.111398   -0.297695   0.0953752 
36
Energy=-231.466174731 Properties=species:S:1:pos:R:3:forces:R:3
C  5.46359  -0.0457307  4.02531   0.534482   -0.192035   0.307157  
N  4.14442  -0.54974    3.81164  -0.0457058  -0.731545   2.64043   
C  3.66504  -1.6761     4.57106   1.93127    -0.509071   0.716721  
C  3.44806  -0.179912   2.71917  -1.01303    -0.571492  -2.81691   
C  2.69807   0.99589    2.65815   0.152207   -0.0162019  0.583083  
C  2.04391   1.37857    1.50501  -0.00475109 -1.05671   -1.15914   
C  2.0525    0.524439   0.360707 -1.74011    -2.49085    2.15956   
C  0.929134  0.462512  -0.644965  0.497202    1.46247   -0.933599  
C -0.274716 -0.091831  -0.946872  0.258262    0.802462   2.46842   
C -1.10184   0.244501  -2.0962    2.05134    -0.468009  -1.23443   
C -2.47671   0.169852  -2.19647  -0.613687    0.381579   0.839076  
C -3.15738   0.359761  -3.37747   1.44127     0.142997  -1.27857   
C -2.40672   0.547313  -4.55999   0.164536   -0.171717   1.04084   
N -3.10126   0.718398  -5.80734   0.431103    1.27797   -1.06467   
O -3.1385    1.86585   -6.25477  -0.0144455  -0.997552   0.59363   
O -3.53284  -0.247429  -6.38949  -0.144327   -0.167777   0.338674  
C -1.00579   0.59359   -4.49207   0.101766   -0.0573921 -0.426393  
C -0.35705   0.431167  -3.28342  -0.652305    0.210608  -0.0941865 
C  2.76058  -0.702104   0.459299  0.0610161   0.288025   0.439746  
C  3.44193  -1.07505    1.61112   0.0311195   1.68074   -0.560491  
H  5.93347   0.120098   3.0828    0.528554   -0.109349  -1.0468    
H  6.15656  -0.688793   4.61744  -0.849546    0.209613  -0.317894  
H  5.4387    0.929578   4.46751  -0.034246    0.770297   0.798761  
H  4.48685  -1.81168    5.29634  -0.646114   -0.0517928  0.449897  
H  2.70634  -1.60637    5.1083    0.295319    0.35655   -0.532188  
H  3.74584  -2.60563    4.00871  -0.675421   -0.259937  -0.409704  
H  2.53967   1.50471    3.62711   0.361059    0.137936  -0.88707   
H  1.50674   2.30091    1.45523  -0.376377    0.240658   0.0663806 
H  1.36183   1.17243   -1.33728  -0.631165    0.244661  -1.18388   
H -0.849548 -0.625935  -0.173168  0.620037   -0.0985394 -0.234901  
H -3.06661   0.0962702 -1.29309   0.0356171  -0.252617   0.0947738 
H -4.21436   0.360399  -3.45152  -0.637076   -0.0762558  0.149707  
H -0.357044  0.690732  -5.37133  -0.698783    0.0812845  0.158073  
H  0.729442  0.463872  -3.25581  -0.382933   -0.0888977  0.00411609
H  2.77864  -1.38143   -0.384913 -0.218932    0.098768   0.00999109
H  4.051    -1.96505    1.58029  -0.117215   -0.0188812  0.321789  
36
Energy=-232.113080206 Properties=species:S:1:pos:R:3:forces:R:3
C -2.41683  -4.11216   -1.31063   -0.741895   -0.146039  -0.365887   
N -1.56826  -3.36404   -2.18327   -1.97756    -0.548666  -1.13616    
C -1.27493  -3.87085   -3.496      0.995006   -1.35997    0.523912   
C -0.872146 -2.32791   -1.67626    2.57442     1.33832    0.726821   
C -1.41595  -1.05203   -1.51781   -0.213233   -0.221516  -0.613459   
C -0.697698 -0.0253514 -0.939749   2.00941     0.0480276  0.509067   
C  0.664722 -0.228829  -0.563642   0.290469   -2.37834   -0.472432   
C  1.78144   0.589118  -0.0639863 -1.49615     2.05846    1.03754    
C  2.11673   0.835296   1.23011   -0.193766   -0.962329  -0.689477   
C  2.85805   1.99127    1.66855    1.13997    -0.961572   0.720171   
C  3.03862   3.1093     0.879061  -0.60208     0.906919  -0.563228   
C  3.7491    4.21439    1.28913    0.741848   -0.6709     1.48038    
C  4.40261   4.1633     2.54105   -0.491454   -0.403598  -0.582031   
N  5.16599   5.30274    2.9733    -0.040535    0.0724298  1.69532    
O  4.85674   5.77027    4.07057    0.13887    -0.381683  -0.916558   
O  6.09952   5.69083    2.31308   -0.190612   -0.0018832 -0.455328   
C  4.26379   3.0249     3.34985    0.258739   -0.0200127  0.275606   
C  3.51571   1.94642    2.91936   -0.235015    0.312744  -0.347262   
C  1.22767  -1.5114    -0.79512   -0.896161   -0.312404  -0.397457   
C  0.496539 -2.55314   -1.35212   -0.712134    1.03069    0.737985   
H -2.28958  -5.14492   -1.54263   -0.062607   -1.10548   -0.390664   
H -3.51121  -3.90491   -1.37178    0.498931    0.228669  -0.111373   
H -2.11208  -4.04654   -0.285835   0.207097    0.562302   0.631319   
H -0.836097 -4.86414   -3.29455   -0.362633   -0.507705  -0.576657   
H -2.11791  -3.97498   -4.19681    0.151538    0.292986   0.416635   
H -0.42433  -3.3721    -3.95915   -0.418706    0.64935    0.00222849 
H -2.38561  -0.886874  -2.02313    0.454836    0.0372681  0.869142   
H -1.13664   0.936443  -0.784768  -0.152879    0.387955  -0.0146545  
H  2.15656   1.25196   -0.83238    0.0957022   0.272242  -0.00363272 
H  1.95634   0.0646711  2.00129   -0.473757    0.575263  -0.405987   
H  2.48991   3.19177   -0.0491624  0.11361    -0.0911739 -0.0704749  
H  3.84406   5.09782    0.711874   0.00721563  0.445644  -0.488639   
H  4.77638   2.89546    4.31105   -0.153389    0.542361  -0.470552   
H  3.42772   1.07221    3.55991   -0.00291667  0.205183  -0.233925   
H  2.26258  -1.69904   -0.533852  -0.0761337   0.133164  -0.000949934
H  0.950449 -3.5309    -1.39649   -0.184048   -0.0267095 -0.319329   
36
Energy=-231.983479401 Properties=species:S:1:pos:R:3:forces:R:3
C  3.65457   1.58223  -4.86727    0.443733   0.451169   -0.49915   
N  4.0953    0.6436   -3.88481    2.22812    1.67212    -1.68311   
C  5.05674  -0.339215 -4.299     -0.802767  -1.50176     0.141833  
C  3.4274    0.548902 -2.71856   -1.63148   -1.7151      1.69168   
C  3.66058   1.40135  -1.63797    0.611272  -0.119522   -0.247325  
C  2.91888   1.31884  -0.477303  -1.33009   -1.47828     0.640784  
C  1.94062   0.289805 -0.325162  -0.38889   -1.47111    -1.9468    
C  1.08106  -0.297765  0.737245  -0.122799   2.26264     1.77216   
C -0.260392 -0.195776  0.931688  -0.102718  -0.667857   -1.75294   
C -1.03239  -0.408182  2.14332    2.03085   -0.93814     1.04851   
C -2.09236   0.393562  2.51693   -1.08815    0.220574   -0.59331   
C -2.71202   0.300559  3.74229    1.02745   -1.22567     0.63561   
C -2.17716  -0.593912  4.69668   -0.383132   0.0915578  -0.702638  
N -2.80963  -0.713073  5.98275    1.48719   -0.351702    0.706183  
O -2.13498  -1.28502   6.84063   -0.595344   0.189352   -0.445424  
O -3.88845  -0.213798  6.19453   -0.224296   0.0841215  -0.351053  
C -1.0783   -1.39708   4.35493    0.41466   -0.124548    0.255658  
C -0.501576 -1.29997   3.10351   -0.425928   0.258322    0.185792  
C  1.76244  -0.614763 -1.40475    0.716884   0.547803   -0.738056  
C  2.49004  -0.515213 -2.58403   -0.198541   1.13526     0.787638  
H  3.19963   1.04105  -5.66525   -0.366824  -0.590955   -1.14646   
H  4.44038   2.2266   -5.32732   -0.144522  -0.371852    0.559172  
H  2.8641    2.20927  -4.50759   -0.196463   0.485754    0.633802  
H  4.4732   -1.25982  -4.4772     0.235876  -0.27704    -0.701502  
H  5.65428  -0.102085 -5.19304   -0.446949   0.250975    0.591551  
H  5.68352  -0.663177 -3.46895    0.433582   0.580524    0.102166  
H  4.56855   2.02738  -1.71889   -0.976755   0.0424067   0.126405  
H  3.07664   2.00268   0.328435   0.133084   0.227615    0.332124  
H  1.70891  -0.560014  1.57839   -0.105606   0.0708564   0.553689  
H -0.945593 -0.165894  0.0691778  0.590607   0.947392    0.0534276 
H -2.55542   1.03172   1.77679    0.206117   0.215905   -0.0462559 
H -3.56133   0.872485  4.0148    -0.484699   0.430843    0.0619804 
H -0.582602 -2.07997   5.0559    -0.674221   0.366762   -0.0354353 
H  0.353399 -1.92731   2.8632    -0.288329   0.197325    0.00294179
H  1.03772  -1.4161   -1.32025    0.0651416  0.110303    0.063898  
H  2.22621  -1.16385  -3.40481    0.353931  -0.00603273 -0.0575455 
36
Energy=-231.38874059 Properties=species:S:1:pos:R:3:forces:R:3
C  2.56748   4.30143   -3.61654    0.526697    0.606708   -0.175678  
N  3.01204   2.95364   -3.45148    1.85454     1.96974    -1.1554    
C  3.58747   2.28472   -4.58455   -1.17563    -1.0967     -0.501969  
C  2.65083   2.2876    -2.33744   -1.49185    -2.24198     1.10123   
C  3.33911   2.39992   -1.12815    0.347453    0.142927   -0.299058  
C  2.91005   1.75213    0.0121887 -1.28206    -1.43203     0.277084  
C  1.78513   0.874387  -0.0440898 -1.12441    -2.75954    -2.79788   
C  1.29344  -0.373071   0.70313    0.763604    2.38213     2.44327   
C  0.304735 -1.30589    0.70001    1.01485     1.06997    -2.06911   
C -0.196919 -2.06499    1.82136    1.41204    -1.13411     0.68611   
C -0.871194 -1.44605    2.85489   -0.855374    0.600243    0.169086  
C -1.301    -2.11233    3.97983    0.706148   -1.63902    -0.153992  
C -0.953097 -3.47428    4.12501    0.131774    0.129682   -0.598467  
N -1.35443  -4.2162     5.2888    -0.351345    1.0691      0.864251  
O -1.50589  -3.56494    6.32377    0.15069    -0.433676   -0.768874  
O -1.56782  -5.40132    5.19972    0.216675   -0.218407   -0.251841  
C -0.238291 -4.12002    3.10449    0.218617   -0.253933   -0.0464219 
C  0.14893  -3.4274     1.97382   -0.402976    0.384367   -0.0620206 
C  1.13644   0.71412   -1.29669    0.556953    1.16461    -1.05977   
C  1.55167   1.38723   -2.43885    0.00315934  0.59492     1.34335   
H  2.3392    4.44123   -4.64851   -0.031024    0.227986   -1.0579    
H  3.28548   5.10825   -3.33746   -0.110622   -0.526407    0.116531  
H  1.63373   4.48856   -3.12615   -0.45903    -0.0191457   0.755083  
H  2.73701   1.78556   -5.0819     0.0595215   0.134684   -0.809392  
H  4.12296   2.91418   -5.3123    -0.230827   -0.097326    0.693659  
H  4.17739   1.41758   -4.28986    0.553254    0.377128    0.319887  
H  4.32027   2.90629   -1.18955   -0.873878    0.0373593   0.461524  
H  3.41954   1.87736    0.943039   0.352669   -0.0562539   0.330165  
H  1.84059  -0.199838   1.62026   -0.337823   -0.835528    1.17717   
H -0.107458 -1.67465   -0.253103  -0.0499068   0.502654    0.26722   
H -1.20417  -0.424948   2.72856    0.250284    0.11897    -0.00127489
H -1.86815  -1.65689    4.75028   -0.306735    0.387254    0.428291  
H  0.104869 -5.16011    3.16652   -0.463858    0.449268    0.363322  
H  0.708037 -3.94654    1.1991    -0.117556    0.235481    0.166157  
H  0.286859  0.0464932 -1.38025    0.199167    0.1495      0.0533266 
H  0.947135  1.30686   -3.32885    0.346806    0.00935512 -0.20766   
36
Energy=-231.969550714 Properties=species:S:1:pos:R:3:forces:R:3
C  4.82758   4.21072   1.13798  -0.00889122  0.70499    -0.0228072 
N  5.0787    2.82058   0.927149  2.54667     1.84605     0.318993  
C  6.41333   2.49275   0.508264 -0.0453232  -1.69314    -0.00787601
C  4.05024   1.96188   0.78545  -1.53637    -1.67091    -1.97217   
C  3.3918    1.37932   1.8698    0.76878     0.063872    0.18059   
C  2.30269   0.550181  1.6953   -0.762222   -0.775383   -1.79546   
C  1.87395   0.199888  0.379052  1.54239     1.44965    -1.40864   
C  0.8901   -0.710101 -0.225791 -2.36044    -0.462852    2.02688   
C -0.407131 -0.441834 -0.530621  1.5835      1.19758    -0.15653   
C -1.49646  -1.37924  -0.674882  0.233059   -1.33072    -1.661     
C -2.00854  -2.04817   0.418839 -0.388544    0.293497    0.907752  
C -2.9891   -3.00913   0.322959 -0.381102   -0.116485   -1.82814   
C -3.42478  -3.39472  -0.964871  0.617013    0.52983     0.249206  
N -4.41878  -4.42396  -1.10305  -1.30956     0.396178    0.314135  
O -5.46035  -4.27776  -0.461183  1.08748    -0.120539   -0.279568  
O -4.22483  -5.32959  -1.87778   0.273528   -0.0302977  -0.122053  
C -2.89612  -2.75463  -2.09633   0.0868032  -0.39484    -0.297718  
C -1.93595  -1.77093  -1.96036  -0.101886    0.23434     0.593189  
C  2.59637   0.74319  -0.715675  0.678657    0.476364    0.689276  
C  3.67607   1.59966  -0.540402 -1.08278    -0.108445    0.976284  
H  3.83763   4.44213   0.816941 -0.956724    0.241076   -0.579484  
H  5.50581   4.93016   0.621483 -0.161526   -0.876509    0.227383  
H  4.81246   4.44371   2.18339   0.40786     0.332379    0.98937   
H  6.37814   1.44539   0.159577  0.0208135   0.328836   -0.434428  
H  6.89478   3.12075  -0.257504 -0.415872   -0.00232762  0.318257  
H  7.04002   2.38298   1.39257   0.461824    0.620608    0.190101  
H  3.89442   1.5012    2.84724  -0.839989    0.161612   -0.477099  
H  1.77958   0.142283  2.53299  -0.133303   -0.208112    0.329459  
H  1.19969  -1.74305  -0.138162 -0.232355   -0.316844    0.129184  
H -0.703179  0.568171 -0.857059  0.295404   -0.148522    0.718876  
H -1.73686  -1.71754   1.412     0.290028   -0.0912085  -0.0108166 
H -3.42702  -3.48578   1.16184  -0.153239   -0.231415    0.594068  
H -3.15232  -3.03069  -3.12665  -0.24569    -0.130636    0.671568  
H -1.53559  -1.29351  -2.85147  -0.0545111  -0.0808235   0.29846   
H  2.30749   0.489569 -1.72895  -0.0518861  -0.05581     0.138087  
H  4.10815   2.06417  -1.41307   0.328399   -0.0310358   0.192667  
36
Energy=-231.769287427 Properties=species:S:1:pos:R:3:forces:R:3
C  6.6346     0.651412   2.01077   0.194766   -0.200983    0.815951  
N  5.97475    0.126417   0.856716  1.89237    -0.360529    0.44825   
C  6.75309   -0.0170988 -0.342463 -0.946995   -0.621728   -0.752661  
C  4.62761    0.136975   0.839911 -2.54159     1.36952    -1.34217   
C  3.8526    -0.873563   1.41165   0.636959   -0.296313    0.0757083 
C  2.47454   -0.805595   1.43193  -0.367445    1.1919     -0.834635  
C  1.80203    0.274911   0.784412  1.75023    -1.74366    -2.45609   
C  0.421026   0.108622   0.241877 -1.12046     0.243279    0.948099  
C -0.306545  -0.536271  -0.708097  2.46056    -0.892751    2.14291   
C -1.757     -0.483261  -0.757374 -0.383024    1.554      -1.43483   
C -2.67446   -1.43205   -0.352435  0.237636   -0.537879    0.874102  
C -4.03189   -1.29182   -0.530896 -0.150555    1.65476    -0.901672  
C -4.50028   -0.16657   -1.24604   0.663078   -0.0580332   0.732892  
N -5.91246    0.0178802 -1.44478  -0.227329    0.0449859  -1.62768   
O -6.23622    0.334843  -2.59062   0.232475    0.00841252  0.887929  
O -6.70054   -0.192454  -0.554454  0.315825   -0.0883914   0.278472  
C -3.58609    0.797026  -1.69894  -0.186063    0.119097   -0.509695  
C -2.23245    0.639398  -1.47334  -0.359863   -0.369394    0.360176  
C  2.60041    1.25964    0.145359 -0.00596931 -0.377976    0.283082  
C  3.98861    1.20576    0.148201 -1.00281    -0.497936    1.37603   
H  7.40472   -0.0374072  2.27354   0.820542   -0.852392    0.577372  
H  6.03237    0.822601   2.93401  -0.0540944  -0.21749    -1.08672   
H  7.1705     1.54956    1.77941   0.114883    1.09085    -0.203212  
H  6.03261   -0.22378   -1.15361   0.149901    0.544718    0.0540836 
H  7.41996    0.806394  -0.642027 -0.247094   -0.134104    0.400995  
H  7.28058   -0.969447  -0.302747  0.75818     0.0359272   0.247018  
H  4.40609   -1.78706    1.69811  -0.54932     0.693556    0.359915  
H  1.89139   -1.56352    1.90862  -0.199499   -0.380074   -0.00644861
H -0.0983688  0.723473   0.96485  -1.2512      0.355239   -0.28559   
H  0.149233  -1.34419   -1.30294  -0.0457077   0.627146    0.0655801 
H -2.33956   -2.26185    0.254826  0.148524   -0.157941   -0.184074  
H -4.74548   -1.98825   -0.17247  -0.308474   -0.513998    0.263452  
H -3.87034    1.67112   -2.29776  -0.355235   -0.502709    0.422782  
H -1.54198    1.39538   -1.83944  -0.132849   -0.267731    0.162184  
H  2.1245     2.08764   -0.366931 -0.148874   -0.18427    -0.0376401 
H  4.53441    2.0432    -0.257786  0.208526   -0.2771     -0.113867  
36
Energy=-231.242510159 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0930683  -1.91592   -5.35597  -0.0510698 -0.722072  -0.265206 
N -0.271188   -0.768145  -4.58605  -0.690124  -0.109099  -1.42601  
C -0.512019    0.482455  -5.25734  -1.32843   -0.174172  -0.0527821
C  0.00455231 -0.778491  -3.26732   1.84889    1.1684     2.28164  
C -0.843994   -1.35083   -2.31805  -0.320166   0.0184552 -0.444765 
C -0.506569   -1.39971   -0.980948  1.3774     0.85851    0.881413 
C  0.696784   -0.781639  -0.523813  0.810472   4.03318   -0.973537 
C  1.09199    -0.0984548  0.794529 -0.726723  -2.74323    0.99541  
C  1.8365      0.885165   1.3654   -1.17629    0.0461319 -2.80207  
C  2.2654      1.01649    2.74068  -1.55808   -0.593824   1.43149  
C  3.4623      0.47919    3.1704    0.990255   0.216451  -0.326586 
C  3.85816     0.479483   4.48851  -1.39067    0.860292   0.927086 
C  2.95471     0.969032   5.45863  -0.0931361 -0.117752  -0.849985 
N  3.32007     0.94693    6.84877   0.917957   0.975638   0.39118  
O  4.39367     1.47257    7.14765  -0.783615  -0.668579  -0.465855 
O  2.5456      0.488722   7.6539   -0.23615   -0.146093  -0.100463 
C  1.71656     1.49019    5.05274  -0.262356  -0.201694   0.354195 
C  1.36583     1.50341    3.71674   0.534301  -0.0769766 -0.362051 
C  1.51666    -0.14116   -1.48977  -0.453272  -0.32154   -1.28328  
C  1.19063    -0.115399  -2.83998  -0.173466  -1.24201    1.0292   
H -0.747402   -2.16884   -5.96116  -1.01741   -0.579496  -0.602053 
H  0.38701    -2.84618   -4.81507  -0.19287    1.10259    0.121315 
H  0.854591   -1.68      -6.07139   1.04232    0.149605  -0.329145 
H -1.43902     0.865922  -4.79538   0.396248   0.466452   0.211923 
H  0.2497      1.27755   -5.27131   0.056712  -0.528075   0.0770888
H -0.873816    0.252565  -6.25886   0.548926   0.0338809 -0.315139 
H -1.85361    -1.61278   -2.68537   0.798864  -0.389996   0.431875 
H -1.1435     -1.87688   -0.267947 -0.394538  -0.018935   0.286795 
H  0.704826   -0.888209   1.42452   0.338032   0.0768281  1.61149  
H  2.04471     1.81545    0.81264   0.252509  -0.583596  -0.279563 
H  4.19138     0.164939   2.43611  -0.142846  -0.258514  -0.0960455
H  4.79902     0.120707   4.81828   0.587469  -0.28778    0.0607544
H  0.948072    1.84561    5.75025   0.704567  -0.177422   0.0139121
H  0.398397    1.90579    3.42612   0.287377  -0.144212  -0.0197146
H  2.43133     0.349351  -1.17786  -0.184323  -0.0507164  0.0868765
H  1.91156     0.289175  -3.53323  -0.316771   0.129368  -0.199395 
36
Energy=-231.405268486 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7851    -0.649743  -0.770274  0.534464   -0.0418015  0.41766   
N  5.68221   -1.33656   -1.36589   0.794041   -1.22162   -0.220372  
C  5.77943   -1.96035   -2.66046   1.91752     1.25436   -0.410034  
C  4.45551   -1.13507   -0.846458 -2.96499     1.29028   -0.213309  
C  3.96363   -1.85653    0.242695  0.309652   -0.365028  -0.317441  
C  2.72643   -1.58659    0.790941 -1.67632     1.09439   -0.701944  
C  1.87765   -0.606117   0.193198  0.0132948   1.56088   -2.925     
C  0.421359  -0.189686   0.158808 -0.00187265 -0.90777    3.19397   
C -0.246824   0.99382    0.13548   2.06202    -0.438662  -1.20436   
C -1.56762    1.2906     0.642331 -1.53169    -1.41584   -0.85265   
C -1.77696    1.53209    1.98538   0.408423    0.717007   0.722248  
C -3.02622    1.7209     2.53113  -1.00186    -0.32871   -1.41602   
C -4.15321    1.5673     1.6925    0.762394    0.209746   0.231866  
N -5.46601    1.756      2.24857  -0.837758   -0.423748  -1.44288   
O -6.36118    1.95218    1.42492   0.555405    0.0320144  0.641373  
O -5.65453    1.63993    3.43557   0.366543    0.171284   0.217251  
C -3.9704     1.28806    0.329419 -0.310061   -0.167001  -0.209606  
C -2.69967    1.13693   -0.190661  0.279304    0.282455   0.414175  
C  2.36141    0.0711099 -0.956948  1.50242    -0.41211   -0.13488   
C  3.61801   -0.181256  -1.49293  -0.302952   -0.113968   1.43615   
H  7.49752   -1.38744   -0.478963  0.9145     -0.775449   0.683103  
H  6.59538   -0.0180246  0.129338 -0.539608   -0.567986  -0.875736  
H  7.31334   -0.0642986 -1.49526   0.157188    0.892697  -0.599496  
H  6.83961   -1.77753   -2.91021  -0.0370581  -0.725619  -0.184779  
H  5.55536   -3.03343   -2.76483  -0.14221     0.497275   0.512325  
H  5.29188   -1.36911   -3.43474  -0.754164   -0.179798  -0.122255  
H  4.55715   -2.74556    0.525936 -0.36561     0.853247   0.360441  
H  2.37607   -2.116      1.65042  -0.158202   -0.311563   0.2909    
H -0.0846949 -1.06379    0.546554 -0.933843    0.0756091  0.440237  
H  0.139569   1.83778   -0.458451  0.376322   -0.171343   0.670152  
H -0.925372   1.72041    2.62477   0.124747   -0.266874  -0.00737769
H -3.19077    1.96279    3.5495    0.0211897   0.10455    0.649609  
H -4.79573    1.11161   -0.371369  0.0896172   0.270142   0.697164  
H -2.58235    0.913993  -1.24841   0.0637406   0.0248166  0.313321  
H  1.7399     0.812887  -1.44479   0.12964    -0.181568   0.0805864 
H  3.96699    0.446795  -2.29779   0.175773   -0.314294  -0.134396  
36
Energy=-231.880908805 Properties=species:S:1:pos:R:3:forces:R:3
C  5.76482   2.37643    2.33124   0.828457   -0.107331   0.298776   
N  5.68943   1.44028    1.25459   1.06665    -0.592097   0.415088   
C  6.73929   1.31641    0.274247  1.5883      0.997795   1.26918    
C  4.49608   0.888812   0.959638 -2.53023    -0.231139  -1.78944    
C  3.98562  -0.222792   1.6323    0.632038   -0.11964   -0.0636139  
C  2.73361  -0.728896   1.3487   -1.27682     0.440269  -1.60283    
C  1.95902  -0.168643   0.287954  1.11688     1.91595   -0.984387   
C  0.713699 -0.466302  -0.461148 -1.11097    -1.40037    2.06131    
C -0.516312  0.101246  -0.348623  2.07668     0.414998  -0.856672   
C -1.70956  -0.587182  -0.788855 -1.19228     0.731318   0.637279   
C -1.92461  -1.19129   -2.01144   0.676642   -0.82968   -0.486051   
C -3.10258  -1.82051   -2.34404  -1.03622     0.247746   1.49337    
C -4.17455  -1.76353   -1.42501   0.674415    0.324443   0.000642234
N -5.43279  -2.37496   -1.75576   0.123792   -1.34638    0.00952162 
O -5.39234  -3.52995   -2.18306   0.146652    1.05858    0.0991479  
O -6.45558  -1.77038   -1.54038  -0.0286553   0.305003   0.0868548  
C -3.99423  -1.12606   -0.187877 -0.39361     0.345903   0.0570128  
C -2.78675  -0.53279    0.125333  0.117332   -0.17766   -0.466665   
C  2.51968   0.916855  -0.435132  0.933435    0.0570132  0.643475   
C  3.76874   1.4441    -0.132027 -0.791105   -0.676691   0.990936   
H  6.38238   3.18552    2.01406   0.841541    0.784016  -0.212314   
H  6.19426   2.00612    3.29187  -0.238737   -0.220282  -0.510088   
H  4.82331   2.84507    2.53452  -0.826629   -0.162915   0.138328   
H  7.62478   1.1877     0.921639  0.327664   -0.568868  -0.433633   
H  6.72262   0.524006  -0.490217 -0.651069    0.417717   0.717632   
H  6.95539   2.29178   -0.160182 -0.248203    0.234702  -0.810828   
H  4.70657  -0.752345   2.28243  -0.877564    0.457284  -0.000893977
H  2.33451  -1.55429    1.89751  -0.105582   -0.372841   0.169493   
H  0.792866 -1.44956   -0.905493 -0.389406   -0.351763  -0.040483   
H -0.613397  1.17605   -0.125721 -0.0355573  -0.812685   0.653684   
H -1.09481  -1.30335   -2.69581   0.0305239   0.278691  -0.084983   
H -3.25485  -2.33509   -3.25766   0.0265471  -0.232258  -0.61134    
H -4.79182  -1.00355    0.555256  0.122059   -0.402676  -0.604712   
H -2.67207  -0.0385663  1.08705   0.064733   -0.133349  -0.289489   
H  1.96599   1.35944   -1.25492  -0.00849729 -0.112072   0.0899076  
H  4.08557   2.33826   -0.645942  0.346777   -0.160734   0.0167877  
36
Energy=-234.058485779 Properties=species:S:1:pos:R:3:forces:R:3
C  2.56638   -1.75935   -5.28525  -0.186844    -0.00658429  0.119714  
N  3.31339   -1.74953   -4.05744   0.245206    -0.0574699   0.00381354
C  4.70102   -2.14321   -4.08142   0.15605      0.703554   -0.00365017
C  2.78943   -1.18235   -2.93442  -0.424493     0.304267    0.462377  
C  1.42205   -1.32064   -2.59303   0.533875    -0.233666   -0.344334  
C  0.936371  -0.778818  -1.43599  -0.122339     0.120026    0.334182  
C  1.74265   -0.0574715 -0.540505 -0.101212     0.210704    0.0218062 
C  1.2744     0.505823   0.704955  0.278361     0.0518948  -0.0626763 
C  0.0272374  0.437452   1.20609  -0.100726    -0.034183   -0.258045  
C -0.413232   0.985483   2.45968  -0.21411     -0.0475826  -0.0736091 
C  0.411351   1.72309    3.31705   0.0383349   -0.0446636   0.108986  
C -0.0534154  2.18888    4.52314   0.0090729    0.0412432  -0.0307389 
C -1.37478    1.96715    4.89991   0.11007     -0.254584   -0.258861  
N -1.83955    2.40892    6.17063   0.167018     0.188833    0.0193544 
O -1.07299    3.05123    6.8709   -0.141979    -0.128244   -0.115864  
O -2.9767     2.119      6.48493  -0.159035     0.00291946  0.128508  
C -2.22243    1.26134    4.04351  -0.314989     0.103078    0.214021  
C -1.74782    0.777074   2.84744  -0.0184081    0.156617    0.269523  
C  3.07619    0.135627  -0.919429 -0.00302869   0.0587756   0.39663   
C  3.58258   -0.42025   -2.06253   0.0929835    0.0377579  -0.0875706 
H  3.18714   -1.38224   -6.09571   0.102553     0.0175351  -0.118948  
H  1.70591   -1.09425   -5.17211   0.0806585   -0.122785   -0.110535  
H  2.21044   -2.75747   -5.55426   0.0203307   -0.0818902  -0.00246673
H  5.3279    -1.49602   -4.73292  -0.353727    -0.282731    0.12499   
H  5.09877   -2.06198   -3.06905   0.000542377 -0.186605   -0.133332  
H  4.7861    -3.17148   -4.40305   0.0386267   -0.295237   -0.239319  
H  0.780561  -1.93594   -3.21496   0.0635391    0.215577    0.0412345 
H -0.101761  -0.923482  -1.19497  -0.149554    -0.0748471   0.017087  
H  2.03227    1.0289     1.28779  -0.0642441   -0.175622   -0.210272  
H -0.739761  -0.0551494  0.618766  0.0146337   -0.0154952   0.140774  
H  1.43449    1.9099     3.04114   0.0704205    0.0422606   0.0209455 
H  0.585295   2.72954    5.19539   0.158447     0.125551    0.115334  
H -3.25621    1.13209    4.35661   0.228201    -0.0873588  -0.145662  
H -2.41378    0.227162   2.20614  -0.0390762   -0.070255   -0.121792  
H  3.72921    0.734314  -0.288245 -0.134623    -0.122739   -0.105316  
H  4.61026   -0.206642  -2.30019   0.119464    -0.0580484  -0.116289  
36
Energy=-233.121576288 Properties=species:S:1:pos:R:3:forces:R:3
C  6.55      1.71109    -1.8118    0.0800552  0.547781   0.242454  
N  5.17357   2.09105    -1.97728   0.17665    0.315994  -0.0509141 
C  4.83794   3.12105    -2.92993  -0.280678  -0.614432  -0.384635  
C  4.18517   1.33367    -1.42337  -0.581299  -0.794025   0.476114  
C  4.30811   0.770697   -0.129784  0.211158   0.523338  -0.806886  
C  3.28047   0.0542372   0.416898 -1.05814   -0.475271   0.270449  
C  2.07118  -0.172921   -0.260098 -0.268525   1.78666   -0.487607  
C  0.791033 -0.683934    0.251693 -0.462991  -1.64933    1.12833   
C -0.288541 -0.163823    0.864253  1.44904    1.61608    0.0178392 
C -1.48159  -0.74283     1.44992  -0.16572   -1.77824   -0.78799   
C -1.91531  -0.656832    2.77791   0.462366   0.336536  -0.35553   
C -2.9637   -1.41894     3.23366  -0.275602  -0.0101932 -0.127687  
C -3.64389  -2.26857     2.36615   0.517696   0.146899  -0.320567  
N -4.69774  -3.09234     2.85269  -0.290197  -0.29154   -0.12954   
O -5.07211  -4.0193      2.15186   0.119098   0.308378   0.178227  
O -5.16503  -2.82278     3.94123  -0.0141031 -0.0470214  0.0460575 
C -3.24703  -2.34414     1.0294   -0.547829  -0.259462  -0.00183973
C -2.18304  -1.59703     0.582045 -0.319857  -0.195886   0.310924  
C  1.98434   0.325812   -1.56506  -0.272937  -0.0986286  0.237333  
C  2.99499   1.06472    -2.11706   0.425933   0.0032014 -0.238207  
H  6.66402   1.13796    -0.89369   0.0745791  0.0027212 -0.153208  
H  7.13709   2.62896    -1.72019   0.205908  -0.0856557 -0.026576  
H  6.94333   1.11972    -2.64298  -0.091871  -0.0103974 -0.153474  
H  4.87426   2.77313    -3.98535   0.153912   0.129401   0.355345  
H  3.81631   3.44932    -2.73444   0.0741653  0.0552198  0.0227409 
H  5.50068   3.9654     -2.80399   0.272455   0.176363  -0.0261356 
H  5.19258   0.986945    0.46     -0.177225  -0.204631  -0.0635417 
H  3.39763  -0.338704    1.41118  -0.055269  -0.0311776  0.260897  
H  0.84455  -1.76677     0.140846 -0.522601  -0.302127   0.2039    
H -0.335617  0.910313    1.00535   0.480784   0.364875   0.00829202
H -1.40595  -0.00155333  3.46275   0.144168   0.0724751  0.0741249 
H -3.2794   -1.37648     4.2587   -0.0219819  0.0463552  0.22411   
H -3.8195   -2.99604     0.373098  0.226015   0.117502   0.0707409 
H -1.88639  -1.67675    -0.448884  0.096595   0.0324106 -0.0772129 
H  1.09052   0.129682   -2.15317   0.122614   0.0962689  0.167699  
H  2.86604   1.39267    -3.13395   0.113636   0.169556  -0.104025  
36
Energy=-233.538329384 Properties=species:S:1:pos:R:3:forces:R:3
C  5.37936  -2.93349  -2.57625   -0.270249   -0.117143     0.0961384 
N  5.4013   -2.12391  -1.38891    0.289671   -0.785622     0.167219  
C  6.66976  -1.76085  -0.805267   0.394475    0.170012    -0.83029   
C  4.26085  -1.53718  -0.927909  -0.835438    0.253471     0.126107  
C  3.0121   -2.20459  -0.952083   0.876945    0.0297124    0.111781  
C  1.89464  -1.60696  -0.43991   -0.679448    0.620219     0.264192  
C  1.9131   -0.318423  0.118334   0.570426    0.333145    -0.87787   
C  0.796604  0.476143  0.606688  -1.21982    -0.291508     0.576084  
C -0.392937  0.691009  0.0150376  1.15705    -0.302489    -0.692709  
C -1.5521    1.36467   0.54024   -0.577152    0.209153     0.708944  
C -1.49492   2.58844   1.21713    0.167531   -0.302417     0.0232194 
C -2.61303   3.12748   1.8061    -0.34096     0.125234    -0.06839   
C -3.84105   2.4801    1.70619    0.445618   -0.436011    -0.165693  
N -4.98681   3.01648   2.35845   -0.452395   -0.0445034    0.143968  
O -5.82224   2.23556   2.78599    0.280433    0.167809    -0.245441  
O -5.06645   4.22521   2.45102    0.0676056   0.0286856    0.0839756 
C -3.92522   1.2742    1.00703   -0.468181    0.146866     0.174847  
C -2.79984   0.726207  0.438202   0.069745    0.261556    -0.077422  
C  3.13527   0.362407  0.0741511 -0.226549   -0.0103665    0.429803  
C  4.26741  -0.231172 -0.413748   0.312266   -0.153156    -0.106033  
H  5.82705  -2.38828  -3.40492    0.146769    0.0678636   -0.255191  
H  4.33651  -3.14608  -2.82697    0.287527   -0.0201877   -0.0978977 
H  5.91416  -3.87886  -2.45154    0.00193079  0.0358988    0.108507  
H  7.50323  -2.41434  -1.14373   -0.767735    0.208656     0.162766  
H  6.90733  -0.745274 -1.12443    0.422406    0.216772     0.0562933 
H  6.61169  -1.77769   0.273788  -0.03498    -0.0894859    0.274489  
H  2.96669  -3.23061  -1.30155   -0.0945696   0.212032     0.0117025 
H  0.967269 -2.15156  -0.451908  -0.231628   -0.0776247    0.0410581 
H  0.925678  0.814775  1.63447   -0.00875763  0.165672    -0.127559  
H -0.519977  0.384128 -1.01723    0.0137787  -0.408957     0.0111558 
H -0.555848  3.10714   1.3005     0.145564    0.000643208 -0.00581286
H -2.56568   4.05122   2.35075    0.0449789   0.223498     0.0946219 
H -4.90598   0.810918  0.923868   0.287945   -0.0414401    0.015051  
H -2.88343  -0.208483 -0.0876705  0.0682879  -0.111616    -0.0835422 
H  3.1908    1.38424   0.44298   -0.0334504  -0.207578    -0.0697321 
H  5.16367   0.364108 -0.438319   0.190352   -0.0767946    0.021662  
36
Energy=-232.721400346 Properties=species:S:1:pos:R:3:forces:R:3
C -2.31303    4.75107   0.608261   0.381725    0.216834  -0.0736884
N -1.70187    3.72098   1.40279   -0.0337625  -0.247112   0.67037  
C -2.05158    3.60305   2.79757    0.170884   -0.0808364  0.191994 
C -0.986934   2.72125   0.813902   0.495123   -0.514175  -0.754958 
C -0.119187   2.96368  -0.278641  -0.677883    0.204362   0.700808 
C  0.619572   1.94807  -0.818066   0.589115   -1.07181   -0.242709 
C  0.556001   0.62883  -0.340694   0.356531    0.350068   1.84587  
C  1.43121   -0.529104 -0.595926   0.642568   -0.396853  -1.95499  
C  2.50592   -1.10146  -0.0226699 -0.709337    0.907326   1.95838  
C  3.27138   -2.28969  -0.357517  -0.469808   -0.0318768 -1.95175  
C  3.92197   -3.23714   0.441323  -0.446083    0.923182   0.166732 
C  4.66233   -4.25019  -0.118346   0.160832   -0.197469  -0.492773 
C  4.74756   -4.37643  -1.50179   -0.456139    0.953744   0.406613 
N  5.55442   -5.39772  -2.07786    0.798988   -0.733785  -0.461924 
O  6.75228   -5.18932  -2.18846   -0.65885     0.0370542  0.163957 
O  5.00072   -6.42096  -2.42764    0.023106    0.230015   0.0577978
C  4.0787    -3.46013  -2.31612    0.301922   -0.648033  -0.376441 
C  3.35729   -2.4342   -1.75274    0.366428   -0.686399  -0.0748617
C -0.356225   0.383115  0.692101   0.228464   -0.123418  -0.0123509
C -1.08518    1.39336   1.25791   -0.352071    0.190218  -0.139912 
H -3.02639    4.31323  -0.0873082 -0.217777   -0.0208446 -0.179255 
H -1.52478    5.2413    0.0304154 -0.225052    0.238399  -0.0294293
H -2.83027    5.5021    1.21134    0.224909   -0.250093   0.0661126
H -1.7593     2.63342   3.25657   -0.196753    0.75596   -0.503102 
H -1.52057    4.38775   3.33792    0.00531067  0.151465   0.259228 
H -3.11389    3.75737   2.92288   -0.404335   -0.0758154  0.198457 
H  0.0206153  3.98109  -0.628252  -0.0806501  -0.27435   -0.0998628
H  1.28708    2.17164  -1.6312     0.241601    0.0304724 -0.127535 
H  1.09156   -0.922632 -1.55376    0.162311   -0.626134  -0.100932 
H  2.86852   -0.696663  0.915709  -0.23772     0.363362   0.2772   
H  3.86348   -3.15995   1.51299   -0.0390557   0.0367575  0.166133 
H  5.18615   -4.96068   0.492382   0.0498783  -0.0966646  0.234197 
H  4.14296   -3.60628  -3.39219   -0.0507436   0.201727   0.190033 
H  2.8574    -1.73272  -2.3971     0.0400903   0.0419936 -0.0164919
H -0.484601  -0.632229  1.06069    0.11034     0.201815  -0.0373807
H -1.78432    1.12291   2.03012   -0.0941085   0.0409121  0.0764613
36
Energy=-233.828777452 Properties=species:S:1:pos:R:3:forces:R:3
C -0.436725  -1.38911   -5.29746   -0.490453   -0.0518305  -0.231148  
N -0.714795  -2.01687   -4.03457   -0.148044   -0.0454195  -0.370091  
C -1.40493   -3.28315   -3.99498    0.546996   -0.404936   -0.619147  
C -0.144396  -1.52778   -2.89754    0.35236     0.356998    0.591312  
C -0.0138565 -0.137366  -2.66279   -0.323365   -0.531344   -0.362692  
C  0.520798   0.322601  -1.49199    0.175059    0.110884    0.382792  
C  0.974558  -0.53607   -0.477546   0.373639   -0.0818423  -0.16707   
C  1.54338   -0.0978893  0.776601  -0.29567     0.0185086   0.25482   
C  1.84815    1.16574    1.12527   -0.679598   -0.266131   -0.321438  
C  2.29687    1.59375    2.42418    0.729562    0.223946    0.0627853 
C  1.88203    1.06203    3.65066   -0.044254   -0.106892   -0.269598  
C  2.38529    1.537      4.83758    0.145484    0.0324      0.0717125 
C  3.35333    2.537      4.8402    -0.186637    0.0500943  -0.448747  
N  3.83683    3.06036    6.07236    0.229268    0.195408   -0.00592773
O  4.42154    4.13191    6.05096   -0.105143   -0.254288   -0.0332957 
O  3.63882    2.40659    7.07702   -0.0440992  -0.0149627   0.149914  
C  3.80405    3.05776    3.62539    0.261157    0.259738    0.243571  
C  3.28181    2.59602    2.44031   -0.0604063   0.182767    0.399352  
C  0.907768  -1.90811   -0.746315   0.0190116   0.059119    0.401276  
C  0.353819  -2.38414   -1.90331   -0.074143   -0.0959671  -0.0932064 
H -1.03391   -0.483704  -5.38698   -0.0572461   0.260247   -0.26415   
H -0.73776   -2.08017   -6.08954    0.124548    0.193355    0.0132993 
H  0.615768  -1.12756   -5.43581   -0.0202939  -0.10043     0.191248  
H -1.78452   -3.59856   -4.99134    0.229968    0.469801    0.631783  
H -0.695968  -4.0437    -3.66537   -0.139247   -0.414359   -0.0474575 
H -2.22358   -3.24745   -3.29032   -0.283872    0.0468177   0.159151  
H -0.422733   0.562171  -3.38416    0.22717    -0.110681    0.0711415 
H  0.582819   1.3849    -1.33577   -0.0476481   0.177256    0.0167889 
H  1.70714   -0.885421   1.51189   -0.00684042  0.106554   -0.165693  
H  1.71646    1.95128    0.389419   0.201916   -0.00203524  0.0734365 
H  1.13853    0.284399   3.6694    -0.116996   -0.076445   -0.0511396 
H  2.04727    1.15117    5.78047   -0.100652   -0.106746    0.18345   
H  4.58218    3.81702    3.66386   -0.20425    -0.128386   -0.122881  
H  3.63485    3.01697    1.51546    0.0151373  -0.0122317  -0.142908  
H  1.29722   -2.61464   -0.0166554 -0.0724707   0.151052   -0.125889  
H  0.360847  -3.4503    -2.04999   -0.129947   -0.0900189  -0.0553548 
36
Energy=-233.890967401 Properties=species:S:1:pos:R:3:forces:R:3
C  6.16825   1.70802   2.36064  -0.131148   -0.208079  -0.00279238
N  4.80248   1.99847   2.70115  -0.310848   -0.168728   0.337322  
C  4.509     2.94853   3.74662   0.860839    0.190787   0.031931  
C  3.78278   1.54086   1.92127  -0.404915   -0.433943  -0.503164  
C  3.80421   0.249018  1.34155   0.195924    0.427772   0.463221  
C  2.74539  -0.198569  0.60211  -0.319951   -0.127237  -0.185672  
C  1.60186   0.582021  0.366865  0.0051269   0.023808  -0.209714  
C  0.451286  0.13582  -0.38467  -0.0420757   0.220308   0.0475068 
C  0.282494 -1.0643   -0.969854  0.355674    0.0250963 -0.00382419
C -0.877491 -1.49828  -1.69922   0.0175755  -0.214607  -0.0777111 
C -1.96285  -0.665305 -1.99456  -0.0210127  -0.032872   0.0934532 
C -3.06744  -1.14522  -2.65578  -0.141932   -0.15753    0.0356781 
C -3.111    -2.46956  -3.0816    0.417104    0.116376   0.446234  
N -4.27616  -2.97603  -3.72334  -0.46755    -0.0434468 -0.113477  
O -5.36342  -2.69716  -3.24309   0.395266    0.0998182 -0.123295  
O -4.11907  -3.65951  -4.71537   0.0584734  -0.151225   0.0413433 
C -2.02415  -3.30806  -2.82514  -0.267248   -0.210598  -0.464317  
C -0.929884 -2.83057  -2.14328  -0.207144    0.0799592 -0.11548   
C  1.61839   1.88297   0.883066 -0.386082   -0.0962779 -0.0722706 
C  2.66038   2.33701   1.64477   0.0690724   0.0965844 -0.0057876 
H  6.72977   2.63568   2.26819   0.120558    0.168619   0.02889   
H  6.18219   1.1989    1.39307   0.0856153   0.0885041  0.170676  
H  6.66183   1.07424   3.10225  -0.00421488 -0.0104695  0.0774673 
H  4.86507   2.62008   4.74743  -0.159955   -0.0984269 -0.571496  
H  5.03513   3.87306   3.5055    0.032063    0.359629   0.186169  
H  3.44939   3.15685   3.78969  -0.0459543  -0.147415   0.169875  
H  4.63174  -0.41684   1.56233  -0.0906088   0.134882  -0.151427  
H  2.78381  -1.19398   0.196618  0.0257819  -0.167527  -0.011541  
H -0.357195  0.862266 -0.464116  0.231626   -0.0861169  0.128852  
H  1.09391  -1.78203  -0.921192 -0.138848   -0.0381098  0.039742  
H -1.94579   0.363177 -1.67868  -0.0241205   0.07988   -0.0347334 
H -3.91329  -0.515949 -2.85759  -0.15733     0.186551  -0.0265497 
H -2.07996  -4.32851  -3.19797   0.116094    0.178732   0.181959  
H -0.106974 -3.49492  -1.94674   0.117739   -0.0432311  0.06736   
H  0.781091  2.54769   0.682234  0.14684    -0.14322    0.0408054 
H  2.61318   3.3568    1.98544   0.0695645   0.101752   0.0847665 
36
Energy=-233.449817305 Properties=species:S:1:pos:R:3:forces:R:3
C  6.32473    0.395805   2.59703    -0.120727   0.299048   -0.15145  
N  5.87192   -0.374679   1.4714      0.411497   0.132381   -0.519782 
C  6.74844   -1.34903    0.86781     0.543804   0.291001    0.217588 
C  4.56103   -0.356654   1.09907    -0.885889   0.234115   -0.0380214
C  3.79187    0.832169   1.1214      0.569635  -0.389988   -0.104482 
C  2.49228    0.827161   0.698005   -0.397797  -0.0721897  -0.203327 
C  1.85042   -0.333596   0.236525    0.0885265 -0.0614157   0.392797 
C  0.489531  -0.373838  -0.247324   -0.38823    0.134486   -0.307165 
C -0.365466   0.660695  -0.34705     1.43317   -0.110268   -0.299862 
C -1.67191    0.635492  -0.957005   -1.21349   -0.247107    0.375516 
C -1.99321    0.275448  -2.27086     0.568451   0.0672414   0.468931 
C -3.29519    0.27637   -2.70957    -0.562749   0.00455573  0.132389 
C -4.33023    0.60052   -1.83736     0.98981    0.102309    0.368972 
N -5.67289    0.647658  -2.30741    -1.02598   -0.325177   -0.309901 
O -6.24805   -0.410235  -2.50893     0.405062   0.432445    0.0500356
O -6.16936    1.74272   -2.48152     0.166083  -0.1529      0.137979 
C -4.03281    0.930985  -0.513565   -0.702313   0.0477435  -0.235949 
C -2.72691    0.951065  -0.0839193  -0.123359   0.0632036  -0.390197 
C  2.59463   -1.5181     0.284331   -0.428551   0.0310912  -0.232712 
C  3.90341   -1.52486    0.683272    0.197891   0.00609704  0.0768151
H  6.2747    -0.204567   3.50337     0.0619121 -0.111194    0.306479 
H  5.65607    1.25298    2.71416     0.275195  -0.123523    0.144797 
H  7.34885    0.758656   2.47538    -0.108099  -0.0543863  -0.142665 
H  6.92994   -1.17629   -0.215472   -0.367705   0.0380864   0.529526 
H  7.71251   -1.27087    1.37195     0.0224868 -0.116298   -0.0668016
H  6.36286   -2.34778    1.0156      0.111421  -0.395757   -0.06509  
H  4.26953    1.76689    1.39532    -0.204085  -0.132437    0.0275699
H  1.94419    1.75252    0.70502    -0.0498507  0.17415    -0.0097442
H  0.143678  -1.35642   -0.567626    0.0840494  0.172941   -0.0219965
H -0.0395667  1.63593   -0.00266147 -0.132861  -0.0153594   0.0910082
H -1.20757    0.0161707 -2.95889     0.146698  -0.0271435  -0.0397456
H -3.5415     0.0290079 -3.72462     0.0485141 -0.083295   -0.239142 
H -4.86831    1.15015    0.14775     0.293974   0.0313728  -0.0181192
H -2.51763    1.21795    0.936937    0.0898283 -0.00635189  0.10247  
H  2.12648   -2.45497   -0.00958301  0.0728977  0.188362    0.0358745
H  4.40248   -2.47775    0.717644    0.130788  -0.02584    -0.0625976
36
Energy=-232.743613834 Properties=species:S:1:pos:R:3:forces:R:3
C -3.30319  -1.85978   -3.37757      0.133845   -0.134735    0.191214   
N -1.9079   -1.52486   -3.45908      0.332809   -0.598707   -0.114892   
C -1.27876  -1.39397   -4.75088     -0.814714    0.0635243  -0.347856   
C -1.22199  -1.13691   -2.34714      0.214447    0.130816    0.851232   
C -1.43054  -1.74791   -1.08674     -0.0184194   0.195219   -0.802905   
C -0.693909 -1.36806    0.000136259  0.799813    0.504446    1.00701    
C  0.284703 -0.36268   -0.0618818    2.11358     0.708115   -1.65273    
C  1.36584   0.120257   0.836933    -1.50907    -0.867302    2.34772    
C  2.64824   0.526396   0.795218    -0.235329    0.513212   -2.31891    
C  3.51294   1.11145    1.80476     -0.955445   -0.911078    1.52333    
C  4.48236   2.11854    1.73348     -0.493249   -0.517822   -0.680772   
C  5.23682   2.45736    2.83057      0.108493   -0.186552    0.45042    
C  5.02219   1.8269     4.05269     -0.421403   -0.392599   -0.817634   
N  5.83797   2.14612    5.17453      0.696114    0.159933    0.693944   
O  7.0132    1.81698    5.14221     -0.559348    0.177749   -0.183325   
O  5.31396   2.72944    6.10249     -0.0246879  -0.167912   -0.107003   
C  4.03707   0.842152   4.15222      0.220806    0.274084    0.695254   
C  3.2994    0.48965    3.0468       0.438777    0.410271    0.536307   
C  0.435286  0.285272  -1.29342     -0.0780102  -0.151638   -0.508337   
C -0.277838 -0.0994775 -2.39593     -0.276879    0.158617   -0.26056    
H -3.89367  -1.11585   -3.9089      -0.172101    0.132611   -0.171288   
H -3.59894  -1.84685   -2.32498     -0.0604285  -0.00640026 -0.268628   
H -3.52509  -2.84498   -3.79643      0.0813578  -0.0261066  -0.0378037  
H -1.43569  -2.28095   -5.40274      0.0180183   0.297884    0.577789   
H -1.73481  -0.540361  -5.25394      0.0460544   0.193643   -0.423123   
H -0.219896 -1.20537   -4.64478      0.117612   -0.177257    0.0498164  
H -2.11976  -2.58218   -1.01021      0.0801385   0.21859     0.106578   
H -0.860628 -1.86967    0.936794     0.0436676  -0.188073    0.230924   
H  0.866809  0.0993192  1.80554      0.494909    0.342852    0.696548   
H  3.16133   0.521687  -0.160088    -0.178837   -0.0316164  -0.464612   
H  4.65936   2.62167    0.798927    -0.00993476  0.0732909  -0.161054   
H  6.0009    3.2089     2.77103      0.121472    0.181387   -0.126647   
H  3.87641   0.391401   5.12918     -0.032481   -0.0444081  -0.26918    
H  2.55207  -0.27826    3.14152      0.0159978  -0.0595523  -0.0238602  
H  1.14069   1.10871   -1.3807      -0.164283   -0.237719    0.000794153
H -0.125969  0.462616  -3.30104     -0.0732972  -0.0367698  -0.21776    
36
Energy=-233.639296831 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8734    0.620042    0.987684     0.434005    0.101855    -0.258801  
N  6.10181   0.1416     -0.126734    -0.197793   -0.126511    -0.016694  
C  6.77507  -0.39746    -1.28312     -0.242921   -0.575422     0.259972  
C  4.7534   -0.0086252   0.00213937  -0.844455   -0.0341512    0.225766  
C  3.95863   0.92916     0.705209     0.738338   -0.207741    -0.335851  
C  2.60246   0.775016    0.777598    -0.581136   -0.0359915   -0.201719  
C  1.93003  -0.305019    0.18289      0.227311    0.448915    -0.252379  
C  0.488278 -0.435311    0.113173    -0.912097   -0.431887     0.387258  
C -0.452235  0.525307    0.0509249    0.607407    1.78357      0.321202  
C -1.90361   0.518131    0.0180185    0.0486229  -2.00925     -0.190879  
C -2.80877   1.37789     0.65094      0.641155    0.0829739   -0.0916708 
C -4.15618   1.10949     0.659707    -0.0919043  -0.112865    -0.11567   
C -4.65364  -0.0109726   0.000758302  0.502129    0.000141195  0.122297  
N -6.0438   -0.312127    0.0525605   -0.255213    0.112155     0.135793  
O -6.70385   0.17602     0.956218     0.205402   -0.0530485   -0.240066  
O -6.49335  -1.04091    -0.809258    -0.0525651  -0.109467    -0.0239511 
C -3.76995  -0.863554   -0.66429     -0.484571   -0.137865    -0.332705  
C -2.41978  -0.604237   -0.651882    -0.742622   -0.0753565    0.0512806 
C  2.7291   -1.26485    -0.449086    -0.542437   -0.120889     0.0771682 
C  4.08509  -1.11248    -0.550071     0.22176    -0.0413573    0.034164  
H  7.17319   1.64883     0.79763      0.213091    0.300233     0.144336  
H  7.77547   0.00701005  1.06539      0.0152981   0.0383421    0.136012  
H  6.33652   0.583582    1.93937     -0.0752995  -0.134861    -0.312869  
H  7.14753  -1.4342     -1.13233     -0.00214716  0.41671      0.0533001 
H  6.06468  -0.428      -2.11023      0.0702174   0.0673874    0.00742447
H  7.59791   0.246244   -1.55988      0.274587    0.133125     0.00860844
H  4.42587   1.81955     1.1124      -0.0634618  -0.230157     0.0842032 
H  2.02612   1.51875     1.29859     -0.152574    0.134322     0.0747462 
H  0.157808 -1.47137     0.184154    -0.0635224   0.0500504   -0.184483  
H -0.132101  1.56057     0.0103551    0.582099    0.169766     0.176313  
H -2.44433   2.25238     1.16113      0.104867    0.115171     0.0893013 
H -4.8491    1.75164     1.16928     -0.0959097   0.170616     0.119857  
H -4.19631  -1.71315    -1.19328      0.183766    0.111654     0.133321  
H -1.75436  -1.27846    -1.1616       0.081544   -0.012368    -0.0188878 
H  2.26292  -2.14929    -0.877692     0.0528306   0.187384     0.0438919 
H  4.63506  -1.90449    -1.02808      0.196197    0.0248169   -0.109588  
36
Energy=-232.837244481 Properties=species:S:1:pos:R:3:forces:R:3
C  0.480931   5.51643   2.08794    -0.0543928   0.421946   -0.170822  
N  0.668224   4.82522   0.841639   -0.00820266 -0.144081    0.0930788 
C  0.917842   5.57519  -0.365205    0.334594   -0.260947   -0.0370727 
C  0.836327   3.47277   0.839198    0.137909   -0.963782    0.136236  
C  0.0952789  2.62389   1.6969      0.289936    0.801816   -0.407227  
C  0.253208   1.26748   1.63837     0.325409   -1.24929    -0.221002  
C  1.14876    0.646677  0.752419   -0.175565    0.573754   -2.15626   
C  1.32376   -0.758177  0.321828   -0.403121   -1.3419      1.92071   
C  1.15108   -1.51076  -0.780452    0.339059    2.0401     -1.14444   
C  1.4547    -2.90396  -1.05472    -0.192744   -0.65385     1.82409   
C  2.01163   -3.53447  -2.17337    -0.34699     0.876498    0.154367  
C  2.1441    -4.90096  -2.22615    -0.190548   -0.365392    0.199962  
C  1.75946   -5.68644  -1.14347    -0.267648    0.848799   -0.0208551 
N  1.85315   -7.10462  -1.2203     -0.0153865  -0.820839   -0.196773  
O  1.27198   -7.66993  -2.1331      0.298556    0.407837    0.265835  
O  2.50851   -7.67138  -0.368689   -0.150164    0.101616    0.0387214 
C  1.23171   -5.0734   -0.00514375  0.245322   -0.720749    0.158563  
C  1.07953   -3.70755   0.0354143   0.254427   -0.701404   -0.165321  
C  1.92872    1.49535  -0.0416897  -0.0980117   0.0428261  -0.155448  
C  1.76546    2.85348  -0.0112488   0.129786    0.352564    0.162072  
H -0.465909   6.05218   2.0585     -0.225375    0.199469    0.182839  
H  1.28687    6.24692   2.19939     0.0284408   0.0817021   0.206195  
H  0.479679   4.85395   2.95766     0.109927    0.00881523 -0.374662  
H  1.95117    5.4571   -0.758367   -0.402439    0.215419    0.339954  
H  0.236892   5.21306  -1.13649    -0.0239473   0.0203938  -0.139525  
H  0.714331   6.62212  -0.190504    0.033378    0.19108     0.0622763 
H -0.664089   3.05428   2.34113     0.21313    -0.134405   -0.00881676
H -0.343146   0.650539  2.28681    -0.207264   -0.183404    0.0725991 
H  1.63883   -1.2571    1.23806     0.25343    -0.752149   -0.101107  
H  0.808832  -1.0269   -1.68854    -0.0186318   0.48337    -0.0952435 
H  2.32029   -2.94407  -3.01836     0.060147    0.130027   -0.103898  
H  2.54381   -5.38906  -3.09457     0.105197   -0.00578285 -0.221132  
H  0.969201  -5.71512   0.833137   -0.045782    0.232409   -0.120552  
H  0.661761  -3.25514   0.917442   -0.0639222   0.0344316   0.00385103
H  2.67706    1.06737  -0.705083   -0.218541    0.0660607   0.0954057 
H  2.41902    3.44174  -0.631792   -0.0499726   0.167048   -0.0765935 
36
Energy=-233.315930678 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85886    -0.0289862 -0.464881  -0.999662   0.288682    1.51864  
N  5.90296    -1.12383   -0.629386   1.64819   -0.555408   -0.62898  
C  6.27501    -1.92595   -1.77556   -0.0234102 -0.864715   -0.428626 
C  4.56335    -0.927879  -0.39655    0.0330796  1.13307     0.395185 
C  4.06321     0.396005  -0.366877  -0.0943929  0.0861896   0.192227 
C  2.7424      0.641679  -0.118102  -0.793895   0.00599093 -0.0308491
C  1.86035    -0.409224   0.166474  -0.165411  -0.285243   -0.0756131
C  0.430861   -0.220615   0.388242   1.3647    -0.47653     0.0841013
C -0.272324    0.86901    0.0906709 -0.72025    1.37299     0.199558 
C -1.69675     1.0349     0.399657   0.461156   0.168462   -0.52765  
C -2.43793     0.0818431  1.1172     0.437031   0.0547058  -0.486677 
C -3.79445     0.136023   1.26974   -0.0360041  1.09257    -0.0861593
C -4.42277     1.2904     0.773012  -0.351912  -0.177698    0.0198885
N -5.85493     1.45744    0.923777   1.30671    1.01819    -0.871768 
O -6.48314     0.570772   1.398     -0.903563  -1.67239     0.967933 
O -6.33904     2.49067    0.520384  -0.115825   0.561362   -0.141129 
C -3.71131     2.29796    0.120982   0.177996   0.659284    0.252211 
C -2.34628     2.1897    -0.0739277  0.0848512 -0.268559    0.236223 
C  2.39861    -1.70936    0.278692  -0.203525   0.573223    0.0288528
C  3.72313    -1.97606   -0.0126911 -0.645175   0.184323    0.192259 
H  7.51979    -0.235531   0.389307   0.282776  -0.403672   -0.502655 
H  6.26433     0.804104  -0.0764309  0.643051   0.207443   -0.307073 
H  7.41136     0.262633  -1.35057   -0.0645361 -0.167954   -0.0623296
H  7.20697    -2.53746   -1.69251   -0.549798   0.660881    0.462806 
H  5.4862     -2.62525   -2.06773   -0.066033   0.0548865   0.305788 
H  6.39924    -1.25238   -2.62254    0.186079   0.0497757  -0.369017 
H  4.70609     1.27659   -0.468136  -0.428019  -0.512826   -0.321338 
H  2.33355     1.65244   -0.145064   0.335643  -0.266571    0.0368523
H -0.00327216 -1.0998     0.838773  -0.368678   0.0623812  -0.0588217
H  0.202597    1.78056   -0.359869  -0.427868  -1.101       0.371059 
H -1.91503    -0.74546    1.52443    0.319636  -0.575334    0.270813 
H -4.29503    -0.619584   1.8456    -0.346351   0.0321475  -0.110469 
H -4.22897     3.2317    -0.119563   0.0788874 -0.517841   -0.128518 
H -1.72739     2.96837   -0.540917  -0.635368  -0.356121    0.14459  
H  1.734      -2.4823     0.651393   0.227793  -0.0722867  -0.198867 
H  4.06419    -2.98036    0.174194   0.35209    0.00760001 -0.342442 
36
Energy=-232.522463933 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73742   0.989929   0.703511   1.44562    -0.611003  -0.904231 
N  6.02026   0.70231   -0.542084   1.06961     1.33205    0.320054 
C  6.38038   1.6289    -1.59546    0.00823539 -0.0286192 -0.952301 
C  4.69317   0.363946  -0.434708  -0.697234   -0.183518   1.08134  
C  4.00701   0.668699   0.765294   0.302315   -0.185464   0.0642323
C  2.69252   0.332767   0.926666  -0.635108   -0.0966526 -0.317576 
C  2.00565  -0.369647  -0.0724362  0.468656    1.38779    0.37524  
C  0.561827 -0.552966   0.178155   0.04888    -1.06698   -1.06026  
C -0.455625  0.303967   0.150642  -0.653107    1.99175   -0.674257 
C -1.92525   0.0557063  0.093031   0.939611   -1.54378    0.912561 
C -2.83823   0.794498   0.863215   0.955222   -0.143493  -0.245253 
C -4.09894   0.362442   1.16371   -0.38868    -0.65963   -1.19205  
C -4.50322  -0.831557   0.543217   0.0544598  -0.0135307  0.134358 
N -5.83729  -1.35777    0.756134   1.13585    -0.813636   0.641504 
O -6.76236  -0.636009   0.585776  -1.30706     1.42695   -0.366458 
O -5.93175  -2.50031    1.14388    0.301671   -0.405874  -0.12766  
C -3.65233  -1.55707   -0.291115  -0.324274   -0.0295375 -0.6241   
C -2.35923  -1.12859   -0.530532   0.138443    0.435319   0.1048   
C  2.73871  -0.796168  -1.20087   -1.08705    -0.0535263  0.760529 
C  4.05611  -0.425849  -1.39511   -0.544345   -0.1341     0.428593 
H  7.60582   1.60538    0.427443  -0.451676    0.293257   0.334836 
H  7.22217   0.0431235  0.962316  -0.320845   -0.160915   0.557785 
H  6.19698   1.39824    1.54965    0.233886    0.152865  -0.253741 
H  6.03159   2.68895   -1.53208   -0.122975   -0.648805   0.426149 
H  7.46495   1.68072   -1.72817   -0.0498971  -0.172277   0.21486  
H  5.99046   1.21033   -2.52243   -0.141459    0.131713  -0.161693 
H  4.50029   1.11497    1.63506   -0.36563    -0.0524998 -0.676023 
H  2.13755   0.608713   1.8241     0.286542   -0.0479843 -0.208221 
H  0.433614 -1.62033    0.271584  -0.900841   -0.323931   0.0154151
H -0.299559  1.41257    0.0725137  0.454202   -0.976812   0.105968 
H -2.50994   1.71844    1.26602    0.33639     0.632371   0.404172 
H -4.75026   0.987343   1.74545   -0.230851   -0.217184   0.128204 
H -4.06541  -2.40024   -0.853375   0.209167    0.15437    0.453653 
H -1.65927  -1.63365   -1.21053   -0.581223    0.0702896  0.485176 
H  2.23275  -1.46918   -1.88578    0.14903     0.210048  -0.127754 
H  4.5579   -0.859834  -2.24348    0.264457    0.350991  -0.057859 
36
Energy=-232.778290863 Properties=species:S:1:pos:R:3:forces:R:3
C -0.443255 -5.41508  -0.395156 -1.53192     0.655023   0.255078  
N -0.66533  -4.28471  -1.29782   0.347345   -0.909089  -0.683224  
C -0.3319   -4.63125  -2.66393  -0.37083    -0.21833   -0.939292  
C -0.302335 -3.02424  -0.889629  0.489635    0.26534    1.38371   
C  0.582735 -2.89143   0.207054 -0.296093   -0.397617   0.107684  
C  0.955642 -1.65841   0.662445  0.0269249   0.70734   -0.0666457 
C  0.428774 -0.494028  0.087983  1.11689    -0.827418  -0.568334  
C  1.09314   0.746051  0.577301 -1.79737    -0.0843425 -0.756092  
C  2.13583   1.42943   0.112447  0.268098   -0.247978  -0.0373641 
C  2.48079   2.7643    0.616494  0.738283   -0.182757  -0.266521  
C  1.6213    3.5929    1.35625   0.106366   -0.798354  -0.705149  
C  1.90978   4.88921   1.67673   1.37413     0.112838  -0.00370245
C  3.19831   5.33396   1.33616  -0.17371    -0.20261   -0.182615  
N  3.63213   6.67815   1.66352  -0.879379    0.229511  -1.17401   
O  4.03938   6.89211   2.75626   0.678544   -0.0293817  1.7151    
O  3.50374   7.52661   0.810113 -0.00850769 -0.126435  -0.415532  
C  4.11096   4.51681   0.668434  0.503356    0.0529153  0.359752  
C  3.77163   3.22716   0.301461 -0.477366   -0.0922112  0.173275  
C -0.563037 -0.640003 -0.905831  0.771477    0.774263   0.814305  
C -0.916596 -1.87975  -1.40425   0.19085     0.338698   0.535973  
H -1.15829  -6.20688  -0.661398  0.50798    -0.0419756 -0.422112  
H -0.835403 -5.09253   0.574685  0.418571    0.0230132  0.141983  
H  0.569567 -5.79004  -0.303865  0.170676   -0.0366344 -0.189603  
H -0.221322 -3.80652  -3.41023  -0.270702   -0.260752   1.06472   
H  0.583299 -5.22551  -2.74049   0.252474    0.0628767  0.210998  
H -1.13436  -5.28136  -3.01023  -0.150747   -0.0983464 -0.33274   
H  0.950701 -3.7483    0.78094  -0.114434    0.238036  -0.63266   
H  1.67778  -1.54168   1.47141  -0.206843   -0.178024  -0.218332  
H  0.417237  1.13381   1.32377   0.297075    0.656076   0.403298  
H  2.83827   0.999867 -0.650123 -0.907441    0.428089   0.749655  
H  0.680117  3.19781   1.6422   -0.687919   -0.230188   0.141099  
H  1.2118    5.46048   2.2595    0.0669219   0.304075  -0.0619492 
H  5.14101   4.86835   0.553801 -0.4623     -0.0223807 -0.191187  
H  4.4611    2.52431  -0.186455 -0.246876    0.685081   0.216863  
H -1.06975   0.264733 -1.22634   0.0972869  -0.176866  -0.216882  
H -1.73499  -1.90155  -2.10398   0.159558   -0.371486  -0.209563  
36
Energy=-233.124495962 Properties=species:S:1:pos:R:3:forces:R:3
C  2.48994   -3.03187    4.56921    1.2227      0.863109  -1.22998  
N  1.72552   -1.78706    4.49413   -0.616682   -1.51956    1.2895   
C  0.565228  -1.87787    5.35646   -0.631376    0.752983   0.927432 
C  1.54642   -1.14747    3.29163    0.739382   -0.584732  -0.961319 
C  1.77292   -1.86936    2.09528    0.165955    0.117769  -0.11983  
C  1.62815   -1.27002    0.876016  -0.220439    0.582753  -0.84279  
C  1.30318    0.0896785  0.781155  -0.399796    0.81154    0.412401 
C  1.03348    0.848652  -0.439217   0.556372   -0.813046   0.567556 
C  1.23787    0.341541  -1.65222    0.833751   -0.782976  -1.56962  
C  1.09098    1.03874   -2.9368    -0.534601    0.0197975  0.323589 
C  1.38104    2.40892   -3.04166   -0.382924   -0.471876   0.390546 
C  1.07274    3.16642   -4.13597    0.00739363 -0.772196  -0.845635 
C  0.553445   2.46871   -5.23943   -0.339293    0.137817  -0.135695 
N  0.206558   3.16186   -6.46498    0.879492    0.833832   1.64907  
O -0.0380074  2.5339    -7.44046   -0.527625   -1.29572   -1.47712  
O  0.241406   4.37105   -6.42864   -0.0578241   0.60443    0.169327 
C  0.32174    1.09339   -5.20323    0.430347   -0.508148  -0.277337 
C  0.586144   0.359677  -4.06096    0.391677    0.0902412  0.349144 
C  1.22389    0.833436   1.97832    0.0251208  -0.448034  -0.305788 
C  1.32564    0.230139   3.21771    0.0780822   0.217967  -0.558277 
H  3.38381   -2.88018    5.19139   -0.49867    -0.0516401  0.486032 
H  2.93884   -3.14617    3.57733    0.0305074  -0.617291   0.328901 
H  1.93689   -3.91934    4.85428   -0.0681956   0.0990743 -0.0154009
H -0.448217  -1.98367    4.89699    0.847202    0.0983004 -0.254648 
H  0.653054  -2.69895    6.07389    0.183351    0.0980776 -0.220428 
H  0.561503  -0.966015   5.95229   -0.382872    0.222568   0.19083  
H  2.1372    -2.90191    2.08412   -0.589844    0.460459   0.0357767
H  1.74737   -1.82801   -0.0534843  0.0110862   0.0037013  0.414092 
H  0.673172   1.85174   -0.270663  -0.0235146   0.0268036 -0.234553 
H  1.63189   -0.698067  -1.80525   -0.576519    0.930744   0.425326 
H  1.82544    2.88472   -2.20511    0.294875    0.299462   0.637141 
H  1.33858    4.20669   -4.15416   -0.218097    0.133715  -0.271129 
H  0.0487367  0.584598  -6.13291   -0.178568    0.305537   0.408707 
H  0.464769  -0.729945  -3.98729   -0.138951    0.661854  -0.259195 
H  1.12708    1.90988    1.87869   -0.123363   -0.171055   0.263122 
H  1.33009    0.884935   4.07274   -0.188146   -0.33626    0.310241 
36
Energy=-232.527866432 Properties=species:S:1:pos:R:3:forces:R:3
C  0.194808   5.36726  -1.98394    1.29146     1.50952    1.19959  
N  0.203325   4.82901  -0.617301  -0.590388    0.773787  -0.960307 
C  0.898488   5.66626   0.337846   0.234696    0.222254   0.683694 
C  0.330086   3.46688  -0.492059   0.0311616  -0.729184  -0.861958 
C  0.888352   2.7327   -1.56585   -0.307377    0.340384  -0.299397 
C  1.01513    1.37409  -1.49599   -0.175502   -0.540728   0.234541 
C  0.546375   0.66815  -0.380063   1.60657     0.0934667  0.203591 
C  1.06541   -0.750979 -0.361776  -2.26639     1.29914    0.711934 
C  1.8028    -1.36449   0.560258   0.0633173   0.0299987  0.158283 
C  1.90586   -2.82914   0.60776    0.998989    0.182518   0.340542 
C  0.951716  -3.73877   0.123283   0.214668    1.08214    0.321975 
C  1.01692   -5.08728   0.332132   1.29252    -0.303137   0.299996 
C  2.18274   -5.55576   0.96102   -0.14774     0.242412   0.0801027
N  2.38363   -6.97117   1.2032    -1.34753     0.32853    0.735757 
O  3.09834   -7.57772   0.477246   1.32594    -0.583209  -1.16712  
O  1.75884   -7.47023   2.11162   -0.204371    0.20637    0.304953 
C  3.19092   -4.6917    1.38938    0.569127   -0.237917  -0.320555 
C  3.07204   -3.32416   1.2199    -0.419372   -0.0254462 -0.187309 
C -0.139699   1.39327   0.618015   0.565352   -1.11474   -0.369618 
C -0.236214   2.77153   0.579295  -0.00721319 -0.652546  -0.317889 
H  1.23834    5.4143   -2.32736   -0.0427682  -0.347581  -0.572364 
H -0.0123524  6.42447  -1.78953   -0.598325    0.0541521 -0.477393 
H -0.469721   4.97021  -2.74255   -0.0334155  -0.359983   0.54582  
H  1.46182    6.55297  -0.0439579 -0.497472   -0.872945  -0.245348 
H  0.21336    6.05433   1.09719   -0.225622    0.0665289 -0.0750014
H  1.60543    5.03506   0.874798   0.255707    0.0490887  0.0871524
H  1.1756     3.19495  -2.516      0.0115352   0.0655163  0.6853   
H  1.49182    0.802281 -2.29307   -0.107842    0.30606    0.154527 
H  0.489644  -1.27915  -1.10606    0.361885   -0.610158  -0.168467 
H  2.41003   -0.795805  1.31347   -0.811162   -0.588183  -0.793143 
H  0.114945  -3.34647  -0.395949  -0.635577    0.296615  -0.309592 
H  0.259555  -5.72632  -0.0816038  0.00356288 -0.260126   0.182433 
H  4.13217   -5.12215   1.745     -0.455444    0.146739   0.100787 
H  3.85012   -2.5995    1.49717   -0.363021   -0.673032   0.0245906
H -0.629799   0.812809  1.39319    0.171174    0.217423   0.0888441
H -0.842372   3.23306   1.34049    0.238873    0.386273  -0.0189564
36
Energy=-232.502412245 Properties=species:S:1:pos:R:3:forces:R:3
C  2.67507    3.19209   4.4203    2.30533    0.694691   0.485287   
N  3.48939    2.16333   3.76073  -0.345357  -0.369337   0.271867   
C  4.9064     2.44794   3.67434   0.53135    0.244948   0.438402   
C  2.92212    1.54146   2.67508  -1.1262     0.0555714 -0.329441   
C  1.85356    2.18264   2.00368  -0.0429742 -0.0544183  0.387186   
C  1.24387    1.59363   0.93219  -0.510961  -0.992405  -1.27268    
C  1.62698    0.315504  0.504397  1.86635   -0.936852  -0.028216   
C  1.3223    -0.435767 -0.743562 -1.62495    1.20148    0.533527   
C  0.0284311 -0.650053 -0.967826 -2.61511    0.374131  -0.599354   
C -0.663792  -1.18044  -2.17844   1.71472   -0.674484   0.108413   
C -1.75116   -2.06542  -2.09491   0.701842   0.597848   0.500204   
C -2.1429    -2.88205  -3.11765   0.310914   0.745364  -1.17393    
C -1.47237   -2.70152  -4.33908   0.137877  -0.244037   0.436805   
N -1.82691   -3.50989  -5.48937  -0.980483   1.15615   -0.0276738  
O -1.14211   -4.42917  -5.79218   1.22398   -1.26803   -0.0886208  
O -2.8082    -3.16351  -6.10723  -0.383388   0.218225   0.0758318  
C -0.436922  -1.77799  -4.48558  -0.295253   0.382742  -0.583883   
C -0.0190026 -1.00594  -3.41679  -0.307005   0.0270838  0.396289   
C  2.59142   -0.374311  1.27035  -0.186263   0.53551    0.0285318  
C  3.24539    0.226976  2.3292   -0.465342  -0.294375  -0.362716   
H  3.02142    4.16422   4.04067  -0.684482   0.265294  -0.28492    
H  3.09787    3.1959    5.43007  -0.561099  -0.0897197  0.413127   
H  1.59373    3.12357   4.44791   0.353331  -0.499834  -0.240213   
H  5.61545    1.60263   3.85347  -0.988101   0.25587    4.89859e-05
H  5.19993    2.88329   2.71471  -0.177484  -0.025626  -0.236227   
H  5.11419    3.21386   4.42046   0.242564  -0.0906204  0.160727   
H  1.42134    3.12973   2.34307   0.594698  -0.348717  -0.204066   
H  0.455737   2.09943   0.373129  0.211285  -0.0286526  0.202235   
H  2.09952   -0.742412 -1.42643   0.0293809  0.0259785  0.233757   
H -0.763058  -0.340315 -0.23498   1.10959   -0.179733  -0.259737   
H -2.26573   -2.1291   -1.17033  -0.281419  -0.10679    0.75791    
H -2.99463   -3.52331  -2.9892    0.0435351 -0.240195  -0.211637   
H -0.0478456 -1.58378  -5.48987   0.0404527 -0.284886   0.415336   
H  0.759969  -0.233723 -3.48249  -0.377852  -0.63761   -0.191155   
H  2.76076   -1.41633   1.01825   0.242428   0.208822   0.0849364  
H  3.90826   -0.398413  2.90311   0.294086   0.376614   0.164038   
36
Energy=-233.094402274 Properties=species:S:1:pos:R:3:forces:R:3
C  1.0209    2.77841   -4.96062   1.45309   -0.583563  -0.374832  
N  1.05041   1.3307    -4.74516  -0.571601   0.0893111 -0.917034  
C  0.144542  0.635792  -5.63598  -0.120947  -0.492251  -0.787635  
C  1.1107    0.860584  -3.45577   0.211307   0.860342   0.910649  
C  0.784916  1.73851   -2.39426   0.231193   0.182322  -0.112203  
C  0.850674  1.32263   -1.09446   0.10928   -0.567003   1.12966   
C  1.29375   0.0315776 -0.777816  0.404687  -1.27256   -0.386984  
C  1.32353  -0.637743   0.527531 -0.0867928  1.35755   -0.641968  
C  1.33585   0.0835376  1.64552  -1.27371    1.45147    2.39696   
C  1.16991  -0.430266   3.04053   1.37206   -0.673858  -1.39813   
C  1.08205   0.341899   4.21039   0.219022   0.119901  -1.08738   
C  1.35299  -0.141909   5.45894  -0.507649  -1.25405   -0.154554  
C  1.60603  -1.52149    5.5415    0.135298   0.0488868  0.239548  
N  1.86046  -2.14443    6.82566   0.954965  -0.140445  -1.40035   
O  1.28212  -1.73447    7.77602  -1.15795    0.912154   1.49604   
O  2.6874   -3.02722    6.86444   0.195521  -0.451455  -0.301345  
C  1.62675  -2.33916    4.41124  -0.502185  -0.538506  -0.118178  
C  1.40888  -1.81244    3.15103  -0.269552   0.0861199  0.499815  
C  1.75473  -0.784414  -1.83343  -0.266775   0.438121   0.0316938 
C  1.65298  -0.391311  -3.15461   0.151409  -0.104736   0.64228   
H  1.22233   2.958     -6.02659  -0.593591  -0.095476   0.114452  
H  1.94137   3.15637   -4.50424  -0.267484   0.183395   0.419355  
H  0.154581  3.32627   -4.60836  -0.244284  -0.0854148 -0.0981904 
H  0.195056 -0.480296  -5.67017   0.428787   0.917867   0.4377    
H -0.906337  0.879963  -5.45534  -0.151053   0.0939492  0.281438  
H  0.364185  1.00474   -6.63705   0.0321529 -0.185189  -0.234421  
H  0.537908  2.79378   -2.55033  -0.0884572 -0.670765  -0.177636  
H  0.551501  1.97143   -0.270392  0.042119  -0.0641305 -0.361721  
H  1.34617  -1.71656    0.519549 -0.0478981  0.159269  -0.146078  
H  1.33155   1.20569    1.63123   0.0435205 -1.12722   -0.302994  
H  0.832416  1.36698    4.10751  -0.0735299  0.820022  -0.138568  
H  1.24987   0.501861   6.31221   0.191742  -0.161753   0.244499  
H  1.69102  -3.4227     4.55099   0.286521   0.448195  -0.00616826
H  1.37045  -2.41238    2.23123   0.214683   0.11107    0.975522  
H  2.23739  -1.71593   -1.55531  -0.163553   0.0493645 -0.294601  
H  2.09943  -1.04324   -3.88641  -0.290349   0.139057  -0.378636  
36
Energy=-232.338944439 Properties=species:S:1:pos:R:3:forces:R:3
C  5.48067    0.963178   3.62315   1.19505     1.89224    0.404984  
N  5.10664    1.71893    2.42178   0.70905    -0.419793   0.440526  
C  5.1041     3.15348    2.61613   0.00654423  0.646806  -0.0425116 
C  4.11388    1.17262    1.64515  -0.42478    -0.845408   0.128829  
C  3.25446    0.205085   2.21871   0.333537   -0.0856733  0.13929   
C  2.2662    -0.381623   1.47988  -0.27887    -0.0507673 -0.546483  
C  2.1132    -0.0783047  0.120474 -0.720737    0.808892   1.26501   
C  0.852791  -0.642829  -0.450892  1.34632     0.229525  -1.31059   
C -0.332612  -0.0832259 -0.678845 -1.20472     2.02798   -0.584825  
C -1.38786   -0.495087  -1.65421   0.964622   -1.6513     1.24789   
C -2.72893   -0.0827501 -1.59072   0.950924    0.0934658  0.495262  
C -3.75762   -0.758568  -2.18353   0.625978   -0.421519  -1.18677   
C -3.39166   -1.84675   -2.99349  -0.177677   -0.227572   0.351508  
N -4.40452   -2.62519   -3.67959  -0.0199892   1.72325   -0.22843   
O -4.3471    -3.8093    -3.66249   0.448048   -1.81       0.248954  
O -5.24608   -1.99627   -4.28034  -0.382548    0.459884  -0.00832481
C -2.06244   -2.24269   -3.14493   0.225634    0.0277113 -0.672653  
C -1.04501   -1.57789   -2.48471  -0.237334    0.35191   -0.11412   
C  3.06615    0.775677  -0.475573 -1.15941    -0.771801  -0.121881  
C  4.0432     1.40824    0.269838 -0.450447   -0.593121  -0.13804   
H  5.28097    1.62359    4.47936  -0.496351   -0.511526   0.273868  
H  6.57464    0.984981   3.58911   0.204375   -0.598355   0.0397296 
H  5.11312   -0.0433154  3.7863    0.131355    0.349377  -0.36808   
H  5.95186    3.59922    3.19232  -0.41482    -0.93017   -0.41217   
H  5.07517    3.69339    1.66521   0.0937719  -0.3375    -0.0850795 
H  4.18205    3.4177     3.13237  -0.216778    0.326374   0.361345  
H  3.37824   -0.168632   3.24047  -0.228563    0.575856  -0.459568  
H  1.56368   -1.08849    1.92297   0.28406     0.223533   0.00637449
H  1.15014   -1.59062   -0.87244  -0.578463   -0.456852  -0.318171  
H -0.629644   0.894386  -0.214622  0.730653   -0.793177  -0.215629  
H -2.9539     0.777689  -1.0139   -0.147449    0.587508   0.571124  
H -4.75831   -0.376561  -2.10715  -0.193518   -0.282453  -0.0624681 
H -1.8262    -3.00539   -3.89339  -0.165867    0.069626   0.497054  
H  0.0215872 -1.81626   -2.59861  -0.834949   -0.129698  -0.0768705 
H  3.02498    0.874596  -1.55564   0.0184671   0.253197   0.14606   
H  4.77262    1.97976   -0.278948  0.0648896   0.269562   0.33486   
36
Energy=-232.502387535 Properties=species:S:1:pos:R:3:forces:R:3
C -0.677009    -1.82282    5.04403  -1.15731   -0.300972   -1.16464   
N -0.0809341   -2.54151    3.91731   0.355937  -0.692092    0.958278  
C  0.811957    -3.58504    4.37679   0.086111  -0.985515    0.124079  
C  0.332759    -1.83593    2.81359  -0.269641   1.45364    -0.0950489 
C  0.507387    -0.435713   2.92582  -0.448402  -0.19287     0.126102  
C  0.897005     0.311247   1.85018   0.626478   0.563712   -1.5723    
C  1.08204     -0.283756   0.595139  1.34741   -1.96502    -0.160992  
C  1.83709      0.19833   -0.618266 -1.97293    1.38153     1.36146   
C  1.09354      0.965927  -1.41087   0.708823   0.775518    0.148289  
C  1.72225      1.69059   -2.53338  -1.04383   -0.193962   -1.21621   
C  2.68378      2.71387   -2.5038   -0.894183  -0.831491    0.831995  
C  3.03998      3.44986   -3.59824  -0.215106  -0.878309   -1.17323   
C  2.48116      3.04195   -4.82112  -0.22113    0.32344     0.321734  
N  2.8063       3.74889   -6.04463   1.29365   -0.81299     0.487256  
O  1.94987      4.30731   -6.64496  -1.54549    0.687166   -0.579521  
O  3.95949      3.68944   -6.40696   0.477928   0.00136781  0.182051  
C  1.58006      1.98016   -4.90559   0.214212  -0.351811   -0.548793  
C  1.18931      1.29002   -3.77243   0.381709   0.332755    0.145943  
C  0.763587    -1.65245    0.461248 -0.0650746  0.468173    0.387474  
C  0.410427    -2.42713    1.55008  -0.170344   0.428448   -0.392186  
H -1.39773     -2.49233    5.5354    0.609538  -0.175631    0.232138  
H -1.34716     -1.08339    4.59397   0.263165   0.274284    0.153676  
H  0.000871014 -1.359      5.7512    0.217866  -0.0767961   0.0823473 
H  1.39274     -4.15876    3.61331  -0.781684   0.797074    0.172158  
H  1.54801     -3.22807    5.10301   0.141245   0.318665    0.00559096
H  0.187687    -4.2962     4.91629   0.0019141 -0.330478    0.04974   
H  0.275848     0.120684   3.84004   0.326846  -0.536448   -0.286728  
H  1.0868       1.38185    1.93573  -0.0503979 -0.277895    0.100071  
H  2.89238      0.0351408 -0.773644 -0.170097  -0.105593    0.228158  
H -0.00708641   1.10684   -1.24286   1.28935   -0.105797   -0.234117  
H  3.12274      2.95171   -1.56868   0.233111   0.188075    0.761338  
H  3.79529      4.2076    -3.50616  -0.0597513  0.195064   -0.247049  
H  1.28686      1.62094   -5.8969   -0.099071   0.338767    0.361536  
H  0.517966     0.420173  -3.78225   0.313544   0.64806    -0.261447  
H  0.762564    -2.05711   -0.545869  0.150572  -0.170647    0.258346  
H  0.11064     -3.44053    1.34271   0.125033  -0.191422    0.452496  
36
Energy=-233.004651826 Properties=species:S:1:pos:R:3:forces:R:3
C  3.57765   1.93008    4.75935  -1.20737     1.15589    0.120752  
N  2.27486   1.28029    4.60568   0.621365   -0.508757   0.797381  
C  2.02729   0.328778   5.66918  -0.548193   -0.268333   0.89851   
C  1.87721   0.896213   3.3481    0.788699    0.39499   -1.14204   
C  2.84971   0.806525   2.32344   0.00169076  0.371574   0.14257   
C  2.4987    0.449272   1.05225  -0.685462   -0.411566  -1.30648   
C  1.15803   0.214273   0.71942  -1.30742    -0.655251   0.865879  
C  0.55734  -0.344549  -0.508118  1.45892     0.891971  -0.065155  
C  1.07109   0.0468877 -1.67136   0.567731    0.966739  -1.41164   
C  0.611204 -0.319056  -3.01831  -0.0508349  -0.591283   0.07466   
C -0.76137  -0.449709  -3.28572   0.666716   -0.171422   0.563434  
C -1.26027  -0.992224  -4.43599   0.910356    0.282024  -0.985733  
C -0.315338 -1.30594   -5.42735  -0.131301   -0.324695   0.350833  
N -0.744236 -1.87369   -6.69073  -0.404532    1.57112    0.050537  
O -0.422862 -2.97856   -6.97654   0.689061   -1.66807   -0.0463701 
O -1.39054  -1.14802   -7.41209  -0.367468    0.359017   0.00281505
C  1.05329  -1.11955   -5.23082   0.1558      0.298957  -0.458388  
C  1.53668  -0.624934  -4.03303  -0.311109    0.432878   0.508056  
C  0.181732  0.44914    1.71156   0.559779   -0.0644955 -0.0155246 
C  0.527337  0.76851    3.01116  -0.0852028   0.0716951 -0.599596  
H  3.60478   2.38417    5.76044   0.150506   -0.603497   0.0243118 
H  3.53239   2.82029    4.12383   0.299834   -0.219769  -0.355842  
H  4.46469   1.34339    4.55031   0.0302674  -0.241627   0.136786  
H  1.29824  -0.498692   5.48711   0.458432    0.925624  -0.420778  
H  2.94157  -0.154315   6.026     0.187924   -0.0552608 -0.249526  
H  1.65634   0.913449   6.51005  -0.221692   -0.0759759  0.342024  
H  3.89881   1.08159    2.47406  -0.569396   -0.33884    0.216778  
H  3.24469   0.324527   0.266452 -0.0965115   0.0441753  0.301391  
H -0.259513 -1.04512   -0.428266  0.0426901   0.131014   0.034523  
H  1.90817   0.791843  -1.733    -0.662624   -0.854162   0.454496  
H -1.44206  -0.147722  -2.53129  -0.443873    0.18131    0.60127   
H -2.32295  -1.0465    -4.5806   -0.0465011  -0.233665  -0.243856  
H  1.72646  -1.25013   -6.08376  -0.22956    -0.237228   0.411157  
H  2.59753  -0.41688   -3.83616  -0.568912   -0.322136  -0.331862  
H -0.85546   0.414125   1.39369   0.106226   -0.104972   0.308014  
H -0.28274   1.005      3.68027   0.241956   -0.127977   0.426609  
36
Energy=-233.441689371 Properties=species:S:1:pos:R:3:forces:R:3
C  5.4369    2.44699   -2.89496  -1.6017     0.91333    0.613443 
N  5.34663   1.08368   -2.48211  -0.0362468 -0.303423  -0.128679 
C  5.99381   0.23484   -3.39853  -0.207158  -1.73227   -1.54716  
C  4.29255   0.595006  -1.76776  -1.84705   -0.36039    0.990657 
C  3.05247   1.30658   -1.69546   1.9794     0.188405  -0.38538  
C  2.02944   0.952814  -0.894775 -1.20389    0.356532   0.335363 
C  2.05228  -0.204873  -0.109023  0.421862   0.053892  -0.568545 
C  0.913043 -0.645502   0.631507 -0.179515   0.0425402  0.163007 
C -0.213384  0.0746691  0.78883  -0.248761   0.431898  -0.2845   
C -1.38544  -0.32889    1.50875  -0.689007  -0.0967259  0.740475 
C -1.75488  -1.65798    1.77546   0.167928  -0.387215  -0.253956 
C -2.89713  -2.03937    2.4421   -0.3033     1.82953    0.136376 
C -3.70681  -1.00919    2.95871   0.313467   0.597293  -0.249951 
N -4.92199  -1.33266    3.65953   0.550562   1.63755   -1.12122  
O -5.18337  -2.49177    3.72631  -0.702664  -1.78153    0.619415 
O -5.63703  -0.413463   4.01471   0.12447   -0.167341   0.2634   
C -3.38573   0.340154   2.71656   0.0483853 -0.591094   0.479134 
C -2.24254   0.663298   2.01337  -0.683264  -0.670638   0.199877 
C  3.22739  -0.963032  -0.204419 -0.246163  -0.188053  -0.139313 
C  4.28947  -0.613317  -1.01537   0.947525   0.0341535 -0.152994 
H  6.37937   2.84922   -2.55754   0.442231   0.177389  -0.32241  
H  4.6413    2.94884   -2.31378   0.638372   0.429949  -0.324981 
H  5.22904   2.66079   -3.97927   0.380974  -0.409206   0.793096 
H  7.04735   0.10495   -3.19188   0.372195   0.0788329 -0.0535351
H  5.52588  -0.783808  -3.45491   0.369703   0.682506   0.358386 
H  5.83976   0.645581  -4.42828   0.443337  -0.245619   0.464402 
H  3.01049   2.22079   -2.26114  -0.454897   0.0425426 -0.113673 
H  1.15053   1.60614   -0.912259  0.282105  -0.384898   0.0615874
H  0.992413 -1.62378    1.09167  -0.0141086  0.069956   0.0321975
H -0.335248  1.08343    0.357888  0.377983  -0.600069   0.281267 
H -1.134    -2.43572    1.38301   0.278286  -0.30651   -0.192012 
H -3.25997  -3.02774    2.5449    0.156272  -0.767503   0.0969404
H -4.02506   1.10189    3.15712   0.137699  -0.158854  -0.232971 
H -2.05829   1.69163    1.85911   0.377058   0.791516  -0.246443 
H  3.25337  -1.89222    0.355169  0.221315   0.0904394 -0.0602895
H  5.17162  -1.28991   -0.985561 -0.613406   0.703086  -0.251015 
36
Energy=-232.75685423 Properties=species:S:1:pos:R:3:forces:R:3
C  4.77521    3.50815   -2.70843    -0.772975  -1.64488   -0.78088    
N  4.36051    3.59369   -1.34538     0.129864   0.152659   0.25897    
C  5.37587    4.09732   -0.511255    2.17579    0.44197    0.379262   
C  3.46463    2.7287    -0.789157   -1.5072    -1.7177     0.590601   
C  3.15738    1.47718   -1.41258     0.823073   1.95446   -0.300774   
C  2.18167    0.649285  -0.993727   -0.664372  -1.14479   -0.138102   
C  1.42112    0.899823   0.153861    1.04833    0.425657  -0.132983   
C  0.484203  -0.0452517  0.672953   -0.856019  -0.914996  -0.233745   
C  0.101128  -1.16104    0.024486    0.0235269  0.946841  -1.38172    
C -0.905527  -2.14446    0.34867    -0.715127  -1.40838    1.76157    
C -2.29763   -2.10761    0.162131    0.480711   0.803996  -0.165443   
C -3.18273   -3.04202    0.650081    1.42212   -1.442      0.865818   
C -2.63173   -4.1539     1.31631     1.17229    0.94726    0.525323   
N -3.46653   -5.1699     1.90462    -0.538382   1.44141    0.672393   
O -3.89322   -5.95707    1.12066    -0.589373  -1.52367   -0.770046   
O -3.78851   -5.07499    3.07496     0.535152  -0.138042  -0.443521   
C -1.24341   -4.23876    1.53499    -0.962683  -0.360226  -0.40218    
C -0.405714  -3.25459    1.04973    -1.01246   -0.265964  -0.0526248  
C  1.7392     2.08663    0.82847     0.0409936 -0.390727   0.175355   
C  2.73231    2.95115    0.410997    0.375153   0.917684  -0.204064   
H  4.64037    4.47314   -3.1716      0.37967    0.361599  -0.19372    
H  4.03706    2.82202   -3.16335     0.448315   0.504605  -0.44861    
H  5.7905     3.06458   -2.90095    -0.701201   0.525309   0.350562   
H  5.01954    4.78765    0.241089   -0.0762148  0.225887   0.12045    
H  5.97106    3.29966    0.00766194 -0.508673   0.248404  -0.140423   
H  6.13046    4.5898    -1.17524    -0.61554    0.0824686  0.708674   
H  3.69964    1.26612   -2.31753     0.031888  -0.460579  -0.0196061  
H  2.0305    -0.261036  -1.58371    -0.0142464  0.293197   0.359637   
H  0.0647589  0.179344   1.64696    -0.0931028 -0.0395101 -0.0658133  
H  0.483216  -1.42344   -0.977174    0.200821   0.506741   0.444196   
H -2.70954   -1.26199   -0.347431   -0.126955   0.416159  -0.226025   
H -4.23812   -2.97184    0.632415   -0.64241    0.294834  -0.410301   
H -0.860175  -5.12789    2.03061     0.013782   0.33094   -0.000720941
H  0.624593  -3.37089    1.2501      0.88063    0.154826   0.0430677  
H  1.20001    2.28193    1.74953     0.102277   0.190084  -0.0962941  
H  2.87212    3.86859    1.02388     0.112551  -0.715519  -0.648284   
36
Energy=-232.032220111 Properties=species:S:1:pos:R:3:forces:R:3
C  3.01125    -2.31219  -4.93058  -1.90006    0.638487  -0.34355   
N  3.35759    -2.59167  -3.57425   0.509211  -0.810011  -0.243739  
C  3.74538    -3.93897  -3.4355    2.7099    -0.906665   1.2689    
C  2.75531    -1.98303  -2.51264  -1.49477    1.20328    1.52946   
C  1.49357    -1.32192  -2.65512   2.03263   -0.652089  -0.971466  
C  0.919758   -0.582678 -1.68706  -1.30986    1.04712    1.08555   
C  1.47134    -0.457131 -0.407155  0.264451  -2.74756    0.443781  
C  0.754622   -0.13007   0.849092 -0.0472049  3.13751   -0.767232  
C  0.749914    1.20511   1.0209   -0.253826   0.147456  -1.14555   
C  0.0407104   2.02187   1.97101  -0.745584   0.137288   2.56575   
C -1.17683     2.70642   1.81912   0.41653   -0.184354  -0.836962  
C -1.80816     3.42054   2.81214   1.49618   -0.49746    1.43516   
C -1.21972     3.38908   4.09139   0.51822    0.0253264 -1.04354   
N -1.81353     4.17901   5.14051  -0.430644  -2.01002    0.30634   
O -1.13743     5.03301   5.61994   0.605673   1.28497    0.487699  
O -2.89155     3.79708   5.55807  -0.0369615  0.457148  -0.333776  
C  0.00290838  2.7221    4.29821  -0.985325   0.466074   0.30537   
C  0.607679    2.0482    3.25613  -0.918451   0.614033   0.215406  
C  2.67619    -1.14598  -0.210651 -0.181465  -0.225776  -0.131162  
C  3.28287    -1.90426  -1.19294   0.97784   -0.167894  -0.678116  
H  3.74554    -1.65046  -5.36283   0.381653  -0.0678561 -0.424255  
H  2.06959    -1.73978  -4.83989   0.431028  -0.137226  -1.04795   
H  2.7864     -3.20418  -5.57744   0.494088   0.716898   0.764231  
H  2.98298    -4.6809   -3.62997  -0.450339  -0.119333   0.00149587
H  4.62702    -4.17155  -4.09001  -0.676965   0.215709   0.209731  
H  4.15607    -4.05474  -2.40073  -0.511972  -0.324498  -0.600814  
H  1.05531    -1.36896  -3.63657  -0.537582   0.15697    0.17894   
H -0.0315124  -0.103132 -1.94151   0.212544  -0.126297   0.374139  
H  0.22172    -0.76253   1.54986   0.302501  -0.249276  -0.5662    
H  1.29361     1.88984   0.347333 -0.106256  -0.745832  -0.139828  
H -1.62022     2.72388   0.845724 -0.171494  -0.0825926 -0.467051  
H -2.65373     4.04471   2.69166  -0.691512   0.102562  -0.420317  
H  0.406579    2.70185   5.30802   0.0508419  0.0701006 -0.301141  
H  1.52537     1.57211   3.4715    0.718248  -0.504019  -0.0733069 
H  3.10107    -1.10775   0.786956  0.104865  -0.122427  -0.178801  
H  4.24655    -2.38486  -0.91507  -0.77614    0.260254  -0.457199  
36
Energy=-232.159827534 Properties=species:S:1:pos:R:3:forces:R:3
C  6.6734    -1.63166   -0.705107  1.50433    0.0813745  -0.561671  
N  5.82682   -0.796569  -1.50152  -0.987093  -0.844324   -0.193588  
C  6.43861    0.317712  -2.10508   1.56475    1.41078     0.219633  
C  4.5082    -0.68692   -1.17073  -2.39136    0.0392831   0.755535  
C  4.04034   -1.0359     0.136431  1.92252   -0.497423   -1.43623   
C  2.73929   -1.08802    0.479078 -0.252625  -0.496294    0.665102  
C  1.71299   -0.722114  -0.398986 -0.166629   1.23022     2.8502    
C  0.524813  -0.412098   0.559055 -0.192918  -0.63146    -3.65292   
C -0.269947   0.656674   0.363307  0.701014   0.646929    0.112177  
C -1.62143    0.829144   0.819371 -1.12584    0.212801    0.54888   
C -2.20811    0.205952   1.93361   0.335145  -0.505847    0.0243811 
C -3.53764    0.297493   2.278    -0.234252   1.27473    -1.48987   
C -4.34201    1.14538    1.49199   0.590171  -0.703888   -0.325568  
N -5.75511    1.21199    1.76895   1.34111    1.43001     0.957847  
O -6.48587    1.1512     0.831615 -1.20286   -0.356382   -1.11627   
O -6.07191    1.49721    2.90941  -0.100866  -0.561394   -0.00708266
C -3.80622    1.79047    0.360951 -0.477119  -0.1375      0.775404  
C -2.47121    1.63654    0.044979 -0.571499  -0.157198    0.715851  
C  2.1384    -0.311437  -1.66987  -1.0627     0.491413    0.591735  
C  3.4676    -0.257036  -2.04165   0.668098  -0.34039    -0.552841  
H  6.64642   -1.29961    0.321012  0.220781  -0.364651    0.598655  
H  7.65722   -1.33956   -1.11667   0.0901537 -0.813606    0.613489  
H  6.59818   -2.74887   -0.809212 -0.570735   1.15664     0.0411132 
H  6.14515    0.469991  -3.13476  -0.0393158 -0.0570747  -0.26941   
H  6.26859    1.27989   -1.55274  -0.202006  -0.506406   -0.26204   
H  7.54511    0.168469  -2.02641  -0.736861   0.301496   -0.61512   
H  4.79923   -1.35517    0.829025 -0.139743  -0.00877057  0.313036  
H  2.51931   -1.40355    1.50459  -0.0938812  0.195787   -0.382964  
H  0.132605  -1.28587    1.06676   0.225537   0.156342    0.13794   
H  0.0877644  1.57714   -0.1296    0.0660779 -0.865948   -0.231703  
H -1.59103   -0.434253   2.52837   0.322479  -0.235521    0.251577  
H -4.02718   -0.258827   3.03295   0.0579044 -0.33046     0.735661  
H -4.45758    2.45619   -0.20086   0.195065  -0.266897   -0.00582176
H -2.12933    2.14064   -0.817693  0.517013   0.341252   -0.647698  
H  1.36781    0.0259108 -2.35514   0.171128  -0.00296334 -0.0966078 
H  3.67096    0.0675377 -3.08576   0.0550218 -0.284656    0.939201  
36
Energy=-232.762862086 Properties=species:S:1:pos:R:3:forces:R:3
C -0.448534  0.134972  5.3039    1.02126    0.99395    1.06587  
N -1.21331   0.675332  4.22352   0.658539  -0.716722  -0.634982 
C -2.59218   0.449086  4.3998   -2.17962    1.68137   -1.21906  
C -0.696786  0.667175  2.96124   1.03436   -0.233528  -2.18301  
C  0.421325 -0.160398  2.62314  -1.04204    0.875784   1.5924   
C  1.0652   -0.10661   1.44188   0.765179  -0.562012  -0.505264 
C  0.645247  0.716372  0.390922  0.0123202 -0.60636    1.00486  
C  1.33548   0.62309  -0.860674 -0.0508885  0.14894   -0.813083 
C  2.21807  -0.315807 -1.25022  -0.699372  -0.457169   1.02657  
C  2.81368  -0.471319 -2.5463    1.09065    0.606386  -1.55322  
C  2.1301   -0.579936 -3.76901  -0.510187  -0.0496595  0.501522 
C  2.73301  -0.704193 -5.00014   1.95608    0.0835839  0.828095 
C  4.13953  -0.636722 -5.02999  -0.784444  -0.360693   0.885934 
N  4.80618  -0.81839  -6.29442   0.584341   1.85111    0.624461 
O  5.26841  -1.89286  -6.51386   0.294927  -1.31119   -0.519498 
O  4.9756    0.186226 -6.96107  -0.333631  -0.373335  -0.12941  
C  4.87447  -0.533048 -3.83351  -0.228213   0.177652  -1.11292  
C  4.21617  -0.443725 -2.62336  -0.310844  -0.274646  -0.882725 
C -0.488222  1.49454   0.663844  0.235329  -0.188915  -0.556445 
C -1.15845   1.45743   1.87106  -0.437242   0.357143   0.752345 
H -1.09175  -0.541434  5.84488   0.338769  -0.589432   0.318092 
H -0.305754  1.0281    5.93994   0.345019  -0.414993   0.415113 
H  0.57422  -0.290053  5.10905  -1.28287    0.404575   0.0838646
H -2.85444  -0.39752   5.01949   0.0555552 -0.287349  -0.0168226
H -3.08974   1.35829   4.83054   0.277727  -0.536245   0.060578 
H -3.05785   0.357437  3.38611   0.115309  -0.245497   0.71998  
H  0.792987 -0.782656  3.41825   0.173789  -0.311966  -0.27415  
H  1.92747  -0.772276  1.3279   -0.334336   0.350657  -0.0918049
H  1.05152   1.41045  -1.54951   0.0929069 -0.103396  -0.328134 
H  2.55448  -1.12547  -0.579819 -0.283675   0.60443   -0.0759759
H  1.0618   -0.627504 -3.73974  -0.481428   0.0296759  0.102839 
H  2.2463   -0.912948 -5.91591  -0.696322   0.0916211 -0.422976 
H  5.95707  -0.457617 -3.90671  -0.250234  -0.127502   0.148115 
H  4.82157  -0.373549 -1.76094   0.27908    0.103019   0.842357 
H -0.866377  2.10494  -0.149556 -0.0730114  0.0813719  0.194174 
H -2.03229   2.13867   1.96693   0.647212  -0.690658   0.152295 
36
Energy=-232.169381828 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66163   -0.196756   1.4118    1.43659   -0.406018    0.660287 
N  5.54042   -0.784954   2.07908  -0.168767   0.874149   -0.246194 
C  5.82068   -1.96307    2.79924   0.643177  -0.287259    2.59918  
C  4.304     -0.681611   1.51271  -2.34003    0.328461   -1.24831  
C  4.14856   -0.380676   0.1218    1.53227    0.324       1.94285  
C  2.96326   -0.123479  -0.462818 -1.36216    0.228384   -1.3017   
C  1.7484    -0.20759    0.226537  0.515272  -2.79961     0.369628 
C  0.411713  -0.49997   -0.376779 -0.150012   3.24439    -0.369229 
C -0.247725   0.665988  -0.510638 -0.151054  -0.157783    1.11567  
C -1.56277    0.924509  -1.04276  -1.51367   -0.0190973  -1.53997  
C -2.80975    0.500311  -0.553683  0.497012  -0.475079    0.320691 
C -4.00951    0.663423  -1.20836   0.856935   1.04173    -1.46368  
C -3.98108    1.38015   -2.42048   0.945404   0.0555636  -0.141238 
N -5.19142    1.58576   -3.17237   1.63997   -0.541946   -0.646276 
O -6.19699    1.30966   -2.59887  -1.84254   -0.0412356   0.5664   
O -5.09599    1.89787   -4.34534  -0.0749539  0.234848    0.346252 
C -2.75794    1.8238    -2.9586   -0.76571    0.196564    0.398887 
C -1.58045    1.60377   -2.27239  -1.00514   -0.086807    0.060149 
C  1.85693   -0.564577   1.57767   0.0135928 -0.165526   -0.187386 
C  3.06388   -0.826366   2.19629   0.746264   0.292063    0.857409 
H  6.68369   -0.517336   0.381919  0.449403   0.323205   -0.497342 
H  7.48119   -0.723306   1.93492   0.352691   0.755943   -0.619778 
H  6.8541     0.904324   1.53515  -0.816095  -0.950011   -0.157003 
H  5.52032   -2.89268    2.3354   -0.244462  -0.200946   -0.238658 
H  6.90969   -2.04386    3.05866  -0.848805   0.00913827 -0.327505 
H  5.3275    -1.84043    3.79651   0.0658132 -0.595444   -0.478123 
H  5.06406   -0.27503   -0.433384 -0.183779   0.0535551  -0.372421 
H  2.99148    0.126393  -1.52883  -0.296339  -0.166052    0.29529  
H -0.0210396 -1.40955   -0.777358  0.658715   0.00989671  0.337889 
H  0.140663   1.61515   -0.102697  0.370585  -0.631746   -0.253866 
H -2.82487   -0.0407714  0.369026  0.0764005 -0.245795    0.421008 
H -4.93845    0.244887  -0.923793 -0.495538  -0.209435    0.588568 
H -2.78694    2.39589   -3.88323   0.076524  -0.254982    0.166173 
H -0.695423   1.95487   -2.72918   0.874233   0.177404   -0.152506 
H  0.927817  -0.68646    2.12458   0.190989  -0.0455001   0.0962696
H  3.01461   -1.08022    3.27795   0.317226   0.130968   -0.901424 
36
Energy=-232.163119719 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68937   0.045942  -1.51236   -0.301149   1.61459    -0.583742 
N  6.06787  -0.456523  -0.328259   0.0292959 -0.459417   -0.323447 
C  6.77582  -1.55961    0.188483   1.04675   -0.316073    2.69669  
C  4.71055  -0.448781  -0.194778  -2.59868    0.00646969 -0.068636 
C  3.85536  -0.260382  -1.32726    2.28157    0.508405    0.907251 
C  2.52141  -0.0985653 -1.24208   -1.88193    0.112207   -0.421256 
C  1.82756  -0.182041  -0.0297473  0.97915   -2.58639     0.324402 
C  0.396466 -0.541643   0.155492  -0.761316   3.08817    -0.633582 
C -0.331455  0.589942   0.198863   0.557957   0.0640885   1.02239  
C -1.75073   0.772891   0.380882  -2.21677   -0.346832   -0.570959 
C -2.53668   0.531136   1.52015    0.81734   -0.37083     0.0804056
C -3.91146   0.589068   1.55542   -0.146833   0.733927   -2.00491  
C -4.5619    0.999212   0.375397   0.985015  -0.637356    0.159673 
N -6.00292   1.00877    0.353819   0.667526   1.91871     0.0169692
O -6.53607   0.252603  -0.394686  -0.806317  -1.07823    -0.653765 
O -6.54466   1.90143    0.979944  -0.0130161 -0.5105      0.23205  
C -3.8229    1.2494    -0.796668  -0.857475   0.223725    0.751036 
C -2.44646   1.14458   -0.781652  -0.763337  -0.0169935   0.732849 
C  2.62654  -0.431273   1.09466   -0.0139734 -0.187965   -0.178867 
C  3.99656  -0.594182   1.02801    1.04884    0.423818    0.324087 
H  7.70573  -0.3159    -1.51482    0.125877  -0.100135   -0.461799 
H  6.73106   1.13417   -1.32097    0.140384  -0.0154901  -0.578639 
H  6.17089  -0.0888203 -2.50112    0.689863  -0.297448    0.884451 
H  6.75048  -2.46651   -0.400086  -0.196738  -0.319723   -0.274877 
H  7.85183  -1.29794    0.371552  -0.699139  -0.101145   -0.29246  
H  6.37764  -1.74427    1.21813    0.206173  -0.321901   -0.757412 
H  4.35716  -0.158061  -2.27345   -0.335789  -0.0221479  -0.215884 
H  1.99148   0.0712474 -2.18546   -0.0953018 -0.148751    0.413537 
H -0.104749 -1.50256    0.177928   0.711582   0.0597189  -0.0123858
H  0.132154  1.59156    0.19919    0.282068  -0.669792   -0.272069 
H -2.03632   0.223017   2.41407    0.305555  -0.146082    0.365753 
H -4.52887   0.290686   2.36094   -0.0482754 -0.0531567   0.814081 
H -4.36466   1.58913   -1.67653    0.207843  -0.221624    0.114942 
H -1.94847   1.33901   -1.69237    0.632069   0.104165   -0.610977 
H  2.11008  -0.550971   2.04132    0.224645  -0.027317   -0.0139881
H  4.51652  -0.767679   1.99569   -0.203459   0.0973022  -0.910906 
36
Energy=-231.927939777 Properties=species:S:1:pos:R:3:forces:R:3
C  5.45269  -3.71289    1.33814  -0.170276    1.43921    1.15109   
N  4.58854  -3.49385    0.223489 -0.0546028   0.0209396 -0.610937  
C  5.19007  -3.84459   -0.999945  1.73212    -1.2215    -0.845854  
C  3.6649   -2.49091    0.188934 -1.39504     1.99286    0.377589  
C  3.74064  -1.38199    1.0911    0.560396   -2.26744   -0.101107  
C  2.78545  -0.439873   1.20461  -0.339008    0.989251   0.585211  
C  1.65297  -0.411384   0.383125  2.0704      2.91639   -1.36856   
C  1.1416    1.04696    0.110767 -2.20934    -3.34095    0.757721  
C -0.106745  0.979674  -0.388581 -0.0276018  -0.685241   0.368993  
C -1.1546    1.96116   -0.330404 -0.697069    2.43229   -0.775361  
C -1.94397   2.30789    0.779001  0.367096   -0.720589   0.0950892 
C -2.90475   3.29353    0.784884  0.277089    0.650222  -1.97532   
C -3.04171   4.05617   -0.39128   0.433457   -0.846774  -0.903457  
N -4.03311   5.09542   -0.494464 -0.349343   -1.51092   -0.482842  
O -4.07931   5.82419    0.445246 -0.289267    1.47366    1.18396   
O -4.81284   5.07857   -1.4294    0.604574    0.138217   0.0654294 
C -2.27917   3.74831   -1.53417  -0.406987    0.443671   0.65592   
C -1.35164   2.7267    -1.49179  -0.80924     0.40671    0.51842   
C  1.57737  -1.44701   -0.558442 -0.166457    0.559508  -0.0463189 
C  2.54398  -2.42546   -0.685934  0.093626   -1.05684    0.158837  
H  5.35141  -4.73802    1.6587    0.377902   -0.430386  -0.0396124 
H  5.01915  -3.07825    2.13305   0.513711   -0.632201   0.143277  
H  6.52382  -3.39255    1.21683  -0.846334   -0.409399  -0.18874   
H  4.50437  -3.90371   -1.83413  -0.157675   -0.0702312  0.00618994
H  6.03592  -3.16916   -1.29677  -0.528684   -0.0244158  0.17782   
H  5.69475  -4.82933   -0.831394 -0.506955    0.370883  -0.448925  
H  4.58172  -1.38853    1.76198   0.0964746   0.437234   0.107108  
H  2.95483   0.335078   1.95985  -0.203906   -0.0726926 -0.414561  
H  1.48743   1.9674     0.567132  0.319767   -0.64658    0.0481012 
H -0.498568  0.0728544 -0.880841  0.462468    0.231512   0.482566  
H -1.83291   1.7268     1.67029   0.135673   -0.279809   0.379405  
H -3.59508   3.48843    1.56242  -0.130251    0.0153558  0.798133  
H -2.39929   4.38059   -2.41102  -0.00172825 -0.283933   0.131988  
H -0.814496  2.53984   -2.3816    0.614836   -0.330939  -0.574099  
H  0.73549  -1.42189   -1.24241   0.261168   -0.241372  -0.105832  
H  2.35531  -3.2021    -1.45931   0.369014    0.554298   0.688685  
36
Energy=-231.718954267 Properties=species:S:1:pos:R:3:forces:R:3
C  4.96753   3.46125    -2.7319    0.525953   1.24254   -1.06502   
N  3.75331   2.8606     -3.19368   0.456395  -0.887088   0.0926055 
C  2.96207   3.70395    -3.99839  -0.810462  -0.638447  -2.53532   
C  3.12061   1.95159    -2.3977   -1.11175   -1.63435    1.67815   
C  3.3882    1.88308    -0.993042  1.06428    0.843286  -2.06825   
C  2.9088    0.919904   -0.183526  0.368489  -0.197192   0.705713  
C  2.02661  -0.0703523  -0.629953 -0.537876   1.53328    2.24415   
C  1.42202  -0.603991    0.685664 -0.834702  -1.9852    -2.66036   
C  0.103452 -0.645304    0.953838 -1.64884    1.77372   -0.675276  
C -0.731994 -1.45183     1.8206    1.48989   -1.65307    1.23268   
C -1.97688  -1.23795     2.43591   0.345394   0.867515  -0.474498  
C -2.59153  -2.11846     3.29703   1.47972   -1.56391   -0.162015  
C -1.95164  -3.35556     3.50649   1.37592    0.744108  -0.120239  
N -2.48166  -4.33312     4.42243   0.0245109  1.43739    0.881411  
O -3.33353  -5.01989     3.95452  -1.05001   -1.42111   -0.386764  
O -2.15344  -4.29391     5.59423   0.205977  -0.142768  -0.658863  
C -0.700068 -3.62017     2.91828  -0.948073  -0.206842   0.151935  
C -0.115253 -2.68558     2.08742  -0.980683  -0.620324   0.935076  
C  1.68996   0.00429957 -1.98858  -0.83107   -0.492576   1.00801   
C  2.17603   0.981018   -2.83576   0.588539   0.224534  -0.684618  
H  4.81539   3.88297    -1.75061   0.530648   0.227714   0.41852   
H  5.03471   4.30543    -3.44285   0.734964  -0.0455721  0.483711  
H  5.93006   2.88653    -2.82052  -1.24979    0.0376972  0.251999  
H  2.58639   4.60257    -3.52841  -0.174623   0.232736   0.381819  
H  3.51557   4.00656    -4.92675  -0.203718  -0.0940488  0.668743  
H  2.11974   3.0814     -4.39302   0.310218   0.700673   0.43702   
H  4.08928   2.60901    -0.620121 -0.0340583 -0.0293115  0.370933  
H  3.22016   0.967551    0.865478 -0.258784  -0.139668  -0.317157  
H  2.08953  -1.30842     1.16864   0.0606241  0.299744   0.290069  
H -0.613885  0.0626426   0.503941  0.869499   0.102387  -0.620387  
H -2.4592   -0.297562    2.27027  -0.202188   0.474493  -0.0982691 
H -3.46167  -1.92919     3.86811  -0.699239   0.420652   0.0180858 
H -0.25586  -4.59866     3.08656   0.0483397  0.305479   0.00795282
H  0.82575  -2.93905     1.68064   0.648102  -0.0350887 -0.426382  
H  0.968577 -0.720411   -2.35136   0.0644255  0.102667  -0.155643  
H  1.84708   0.917157   -3.89622   0.383982   0.215934   0.850499  
36
Energy=-231.93470021 Properties=species:S:1:pos:R:3:forces:R:3
C  6.90599   1.24162  -0.364466    0.281348   0.760829   1.54991  
N  5.70629   1.83851  -0.861868   -0.788213  -0.155124  -1.19725  
C  5.73496   3.24365  -0.947909    1.80672    1.52276   -0.429831 
C  4.48532   1.26462  -0.66165    -1.73392   -1.33142    0.62208  
C  4.27685   0.312057  0.386454    1.87496    0.698603  -1.31201  
C  3.14141  -0.394141  0.544252   -0.0991973 -0.808546   0.527647 
C  2.01489  -0.201038 -0.263117   -1.21587    0.437818   3.70841  
C  0.759113 -0.589332  0.60668     0.680595  -0.169307  -3.98624  
C -0.414503 -0.231439  0.0528074  -1.53972    1.84059   -1.51754  
C -1.77322  -0.72501   0.143274    0.178702  -1.63103    1.96695  
C -2.98461  -0.3347   -0.451938    0.598073   0.743984  -0.233213 
C -4.20456  -0.927265 -0.216955    0.891677  -1.24333    1.35438  
C -4.21209  -2.05734   0.623652    0.488039   0.896345   0.691853 
N -5.44928  -2.69805   0.993962    0.0757998  1.57807   -1.41477  
O -5.4115   -3.88737   0.974288   -0.255904  -1.94875    0.618497 
O -6.44808  -2.01309   1.11885     0.320976  -0.0667854  0.243579 
C -3.02717  -2.48854   1.25014    -0.530177  -0.243297  -0.591564 
C -1.83665  -1.83528   1.00174    -1.70028   -0.552815   0.0183306
C  2.16049   0.772586 -1.26093    -0.798754  -0.0834757  0.355124 
C  3.31894   1.50278  -1.44201     0.598172   0.123075  -0.660384 
H  6.8318    0.165398 -0.352594    0.181346  -0.197209  -0.396169 
H  6.89219   1.58113   0.687745    0.91677   -0.324233   0.285631 
H  7.86911   1.61238  -0.811227   -1.23533   -0.34435   -0.0451927
H  4.80294   3.70065  -1.25128    -0.0713287 -0.184329  -0.104079 
H  6.07077   3.74282  -0.00036807 -0.378661  -0.414165  -0.205946 
H  6.55176   3.49122  -1.67204    -0.632285   0.246853   0.150452 
H  5.1328    0.113062  1.00718    -0.0173485 -0.102601   0.316242 
H  3.12848  -1.11531   1.36849    -0.219209   0.288739  -0.280745 
H  0.791944 -1.41871   1.30391     0.567456   0.419434  -0.125304 
H -0.503766  0.617967 -0.64627     1.01616   -0.265855   0.0506333
H -2.97157   0.522464 -1.09185     0.0639052  0.414188  -0.344203 
H -5.14457  -0.57598  -0.551733   -0.40952    0.378402  -0.555348 
H -3.07545  -3.38117   1.86978     0.0280527  0.28671   -0.0181685
H -0.983514 -2.20157   1.50493     0.618862  -0.159675   0.279656 
H  1.28663   0.979239 -1.86993     0.216007   0.136935  -0.0794902
H  3.31208   2.23124  -2.28234     0.222106  -0.547046   0.758065 
36
Energy=-232.932439113 Properties=species:S:1:pos:R:3:forces:R:3
C -3.39845     5.33048  -0.266535  0.448315  -0.346542  -0.673085 
N -2.22196     4.78495   0.370828 -0.566709   1.92106   -0.0202935
C -1.23962     5.65166   0.963281 -0.12705   -0.831939   0.581371 
C -2.03962     3.4142    0.34918   0.366417  -0.436681   0.323878 
C -1.59421     2.78657  -0.814602  0.213509  -1.6656     0.864228 
C -1.33566     1.41767  -0.780145 -0.436788   0.30985    1.78966  
C -1.51496     0.693007  0.434662  0.376702  -0.917538  -0.627888 
C -1.21445    -0.732016  0.542139  0.0613543 -0.836405  -0.383615 
C -1.00208    -1.52672  -0.536316  0.169733  -0.139588   0.753727 
C -0.660891   -2.93613  -0.523223 -0.122383   0.684477  -0.519826 
C -0.805457   -3.75659   0.59058  -0.566764   1.27497    1.07786  
C -0.303523   -5.00701   0.629593  0.432501  -1.07873   -0.979149 
C  0.305396   -5.53375  -0.526079 -0.685725   0.550917  -0.640063 
N  0.753839   -6.88981  -0.539097 -0.703084   0.796134   1.48577  
O  0.393824   -7.57476   0.41111   0.354268  -0.149454  -0.616926 
O  1.46479    -7.21917  -1.44341   0.618805  -0.815773  -0.791741 
C  0.329835   -4.78177  -1.7328   -0.309895  -0.361844   1.63559  
C -0.157628   -3.493    -1.71016   0.537091  -0.629102   0.676548 
C -1.9617      1.32996   1.58493   0.545292   0.50406   -0.302933 
C -2.17698     2.67538   1.54458  -0.511437   0.987029  -0.727805 
H -4.26042     4.94954   0.24449  -0.84757    0.151666   0.495111 
H -3.40293     4.84276  -1.23365  -0.410966   0.279704  -0.801926 
H -3.46038     6.43328  -0.38805   0.432496  -0.879458   0.318188 
H -1.4085      6.71825   0.854676 -0.168989  -0.25093   -0.384886 
H -1.17527     5.42426   2.01266  -0.0619873  0.191452   1.04788  
H -0.295318    5.32129   0.587429  1.03199    0.375374  -0.591248 
H -1.27831     3.28061  -1.69238  -0.220272   0.801022  -0.608469 
H -0.890477    0.937341 -1.61364   0.135422  -0.238428  -0.50577  
H -1.16883    -1.26558   1.51753  -0.222151   1.00665   -0.572393 
H -0.954637   -1.09054  -1.50461  -0.154184   0.246104  -0.579291 
H -1.28962    -3.37738   1.50508   0.247458  -0.0738813 -0.607543 
H -0.438894   -5.59531   1.50882   0.212295  -0.434562   0.24317  
H  0.693207   -5.23067  -2.6277    0.271009  -0.195113  -0.296841 
H -0.00126429 -2.91769  -2.58483  -0.253915   0.592219  -0.561084 
H -1.99271     0.846384  2.53293  -0.208273  -0.543628   0.28648  
H -2.55896     3.19515   2.40454   0.123487   0.152501   0.2133   
36
Energy=-232.257220704 Properties=species:S:1:pos:R:3:forces:R:3
C -1.34671  -0.57354     5.61847  -0.960668  -1.00876      0.196896 
N -2.43026  -0.276088    4.70873   0.016108   0.600429     0.365728 
C -3.81014  -0.12367     5.09133   1.15458    0.545564     0.980227 
C -2.11657  -0.178669    3.36532  -0.181714   0.280082    -1.03165  
C -1.92854  -1.33389     2.60583  -0.0393777  1.1579      -1.47569  
C -1.70067  -1.20563     1.23706  -0.133501   2.06565     -0.265089 
C -1.6784    0.0893134   0.640672 -0.161583   0.000695468 -0.165931 
C -1.47616   0.467842   -0.76787   0.714705  -1.45697     -1.44866  
C -0.317749  0.173609   -1.40915  -2.16387    0.0236353   -0.0576004
C -0.161971  0.277916   -2.85127   1.35341    0.429518     0.53843  
C -1.15918   0.39759    -3.81348  -1.23159   -0.0420643    1.74546  
C -0.895584  0.315251   -5.13286   1.51568    0.0974918   -1.24367  
C  0.443042  0.197343   -5.55474   0.256555   0.428227     1.48859  
N  0.751336  0.187745   -6.94956  -0.334649   1.37002     -0.076759 
O  0.788311  1.29504    -7.4732    0.115447  -0.891757     0.0436267
O  0.905019 -0.87267    -7.48212   0.252966  -0.516658    -0.570045 
C  1.50202   0.231781   -4.60626  -1.65489    0.0115646   -0.965808 
C  1.17938   0.274051   -3.26717  -0.532381  -0.57563     -1.05733  
C -1.86416   1.23094     1.40917  -0.646446  -0.62872      0.556202 
C -2.12045   1.08743     2.74028   0.436268  -0.717386     1.21548  
H -0.41655  -0.550798    5.08598   0.426195   0.431255    -0.226606 
H -1.52598  -1.62007     5.83258   0.465472  -0.631552     1.0264   
H -1.28184   0.00978151  6.56201  -0.307543  -0.0749814   -0.732982 
H -4.49515  -0.939381    4.88321   0.11308   -0.227805    -0.411619 
H -3.79139   0.0397428   6.15435  -0.180832  -0.206582     0.764394 
H -4.13123   0.821068    4.70858  -0.816262   0.459158    -0.71604  
H -2.09946  -2.32004     2.94148   0.12389   -0.5969       0.794328 
H -1.66717  -2.06582     0.618549  0.217438  -0.494637    -0.446052 
H -2.26481   0.896766   -1.4253    0.360726  -0.153909     1.16846  
H  0.466104 -0.307476   -0.876018  0.539669  -0.0539001    0.268789 
H -2.21447   0.504701   -3.51446   0.626478  -0.129021    -0.0269848
H -1.6963    0.410814   -5.83085  -0.167991  -0.117883    -0.475011 
H  2.51227   0.252664   -4.94294   0.411385  -0.110744    -0.162379 
H  1.98347   0.162124   -2.58791   0.367225   0.184277     0.71073  
H -1.97116   2.1996      0.980498  0.263824   0.396918    -0.427321 
H -2.23173   1.94945     3.37285  -0.217819   0.153467     0.119475 
36
Energy=-232.17917174 Properties=species:S:1:pos:R:3:forces:R:3
C -3.09686   -5.01081   1.9486   -1.25154   -0.030627  -0.425119 
N -3.58574   -3.65844   2.1015    0.628068  -1.24743    0.693971 
C -4.84426   -3.36115   2.72995   0.731246   0.475137   0.173522 
C -2.78469   -2.64907   1.59933   0.0812388  1.00007    0.270785 
C -2.76836   -2.38589   0.229236  0.972478   1.55693    0.257868 
C -2.01975   -1.3067   -0.236414  0.229406   0.192185   1.86081  
C -1.30302   -0.490362  0.687134  0.552675   0.384179  -1.08043  
C -0.552471   0.684047  0.250955  0.637439   0.740441  -0.768613 
C -0.320741   0.98293  -1.05162  -1.59184    1.52018   -1.12514  
C  0.0585317  2.27956  -1.7038    1.12673   -1.13967    2.7452   
C  0.278265   2.51421  -3.05704  -1.15541   -1.97196   -0.240898 
C  1.10056    3.49023  -3.49089   0.547622   1.74006    0.646926 
C  1.68354    4.35971  -2.54858  -1.05019   -0.477826   0.832382 
N  2.49106    5.45241  -2.98946  -1.11291    0.211809  -0.821828 
O  1.90152    6.29277  -3.65871   0.665394  -0.342741   0.37748  
O  3.65341    5.43495  -2.70599   0.839444   0.38122    0.219451 
C  1.35627    4.24958  -1.16909   0.0162314 -0.0928858 -1.79792  
C  0.544947   3.2094   -0.770522  0.856362   0.57265   -0.977754 
C -1.32576   -0.765622  2.04806  -0.67043   -0.0670236 -0.260244 
C -2.09027   -1.80335   2.49166  -0.348468  -1.1739    -0.293111 
H -2.2126    -5.00711   1.34254   0.636276   0.0782984  0.0383997
H -3.86902   -5.44004   1.32191  -0.215396  -1.19655   -0.0837484
H -2.95274   -5.626     2.86267  -0.0777141  0.666784  -0.282456 
H -5.40886   -4.2079    3.10703   0.258396  -0.141487  -0.390259 
H -4.66747   -2.68209   3.54522   0.0612582  0.288465   0.967375 
H -5.38078   -2.75964   2.02819  -1.0599     0.0860367 -0.651443 
H -3.40156   -2.83446  -0.48645  -0.426021  -0.90498   -0.24653  
H -2.07878   -1.01546  -1.25392   0.0527831  0.0305997 -0.566738 
H -0.0867221  1.39302   0.971088 -0.697231  -1.02894   -0.0883002
H -0.786879   0.40303  -1.81091  -0.0932459 -1.00093   -0.363556 
H -0.175093   1.85933  -3.81871   0.235105   0.134017   0.554022 
H  1.23766    3.62779  -4.53958   0.308572   0.184294  -0.357368 
H  1.71552    4.97894  -0.481072  0.290302   0.251054   0.280617 
H  0.431959   3.07711   0.27361  -0.354835  -0.0759573  0.544312 
H -0.901536  -0.111018  2.77266   0.557767   0.334229   0.137958 
H -2.1021    -2.06909   3.53321  -0.179669   0.064257   0.22038  
36
Energy=-232.168195889 Properties=species:S:1:pos:R:3:forces:R:3
C -6.7407     1.13093  -0.238902   0.317391 -0.344319   0.730433 
N -6.03121   -0.117935 -0.397221  -1.11341  -0.547286   0.252032 
C -6.67045   -1.37691  -0.682488  -0.671153  1.2152    -0.624775 
C -4.66521   -0.130165 -0.181414   0.868349 -0.24202    0.0639384
C -4.1628    -0.099792  1.11988    1.70261  -0.351856  -0.82496  
C -2.78591   -0.202057  1.3086     0.845435 -0.437684  -1.95483  
C -1.92515   -0.349011  0.181412   0.37333  -0.338779  -0.185766 
C -0.459603  -0.572407  0.0347289  1.15183   0.573941   2.04864  
C  0.421115   0.433511 -0.193717  -0.663717 -1.62313    0.824598 
C  1.85397    0.314549  0.013614  -0.18853   0.755085  -1.15281  
C  2.52894   -0.748587  0.604175  -1.886    -0.785545   0.18953  
C  3.84207   -0.686889  0.902323   1.46161   1.07728   -0.309425 
C  4.57526    0.453381  0.520188  -1.14527  -0.0538861 -0.913119 
N  5.98653    0.471636  0.741143  -0.390991  0.762306   1.482    
O  6.33847    0.665457  1.89882    0.11149  -0.377511  -0.810617 
O  6.68801    0.357583 -0.221478   0.757264 -0.104986  -0.492627 
C  3.95339    1.49176  -0.226327   0.512599 -1.62146    0.86736  
C  2.59984    1.40215  -0.46909    0.73373  -0.305248   1.01354  
C -2.43861   -0.374762 -1.10859   -0.980586 -0.255069   0.455983 
C -3.78994   -0.308608 -1.27492   -1.36082   0.740831   0.421052 
H -6.52726    1.73663  -1.09728   -0.313013  0.554215  -0.802213 
H -6.22289    1.61024   0.582893  -0.299588  0.533625   0.532473 
H -7.83301    1.09147  -0.0387871  0.852726 -0.377345  -0.176981 
H -6.60656   -2.17458   0.0507047  0.444666  0.0659494  0.215058 
H -7.70805   -1.1341   -0.828993  -0.742151 -0.0676516  0.19127  
H -6.34946   -1.66064  -1.66157    0.504069 -1.01616   -0.635488 
H -4.7421    -0.165297  1.99993   -0.849246  0.333364   0.422199 
H -2.38653   -0.295372  2.28604    0.347763  0.114017   0.602745 
H  0.0153342 -1.54017   0.31046   -0.878889  0.525363  -0.256862 
H  0.0557416  1.41202  -0.39151   -0.178704  0.52571   -0.253107 
H  1.98511   -1.65966   0.902047   0.191544  0.587158  -0.188554 
H  4.31286   -1.5287    1.35749    0.393854 -0.158729   0.299468 
H  4.54118    2.29559  -0.604163   0.254871  0.368842  -0.0504072
H  2.14525    2.25197  -0.906833  -0.554743  0.344864  -0.498959 
H -1.84009   -0.600783 -1.95959    0.522009  0.138361  -0.296758 
H -4.22036   -0.28763  -2.25976   -0.130331 -0.207453  -0.184059 
36
Energy=-232.266662756 Properties=species:S:1:pos:R:3:forces:R:3
C -6.39325    1.17125   -1.79428   0.335872  -0.377202 -0.616479  
N -5.71702   -0.108055  -1.76795  -0.186664   0.368637 -0.00434506
C -6.31468   -1.32825   -2.24177   0.240093   0.275968  0.859675  
C -4.45714   -0.123323  -1.19775   0.767786  -0.519456  0.138427  
C -4.31543   -0.029187   0.187082  1.80871   -0.3843   -0.310798  
C -3.04007   -0.135912   0.738446  1.27282   -0.471627 -1.67947   
C -1.91617   -0.351699  -0.112031  0.234582  -0.247139  0.0314309 
C -0.474113  -0.567853   0.166508  1.06516    0.601939  2.18643   
C  0.394354   0.463369   0.315066 -0.604216  -0.890626  0.0273318 
C  1.73882    0.414253   0.856677 -0.108849   0.319361 -0.400673  
C  2.48912   -0.75485    0.92641  -1.43624   -0.850161 -0.735842  
C  3.64883   -0.822422   1.61015   1.31792    1.07739   0.861074  
C  4.16497    0.350354   2.19496  -1.05311    0.62487  -0.84649   
N  5.42917    0.312958   2.85926   0.571489   0.357103 -1.26526   
O  6.36934    0.716956   2.18508  -0.367331  -0.185187  0.768331  
O  5.47032   -0.13386    3.96848   0.298527  -0.225942  0.708004  
C  3.50615    1.59687    2.00949   0.595434  -1.87083  -0.102002  
C  2.30207    1.60674    1.3393    0.258628  -0.804656  0.513536  
C -2.07141   -0.440501  -1.48914  -1.00413   -0.301576  0.249027  
C -3.32889   -0.368916  -2.01043  -1.32974    0.725612  0.00724128
H -7.23145    1.03949   -2.4495   -0.779479   0.095573 -0.0684474 
H -5.69452    1.78714   -2.34715   0.0611232  0.937875  0.0971166 
H -6.69691    1.67837   -0.853333  0.279552  -0.711679 -0.265115  
H -6.5436    -1.40825   -3.29965  -0.109931   0.380017 -0.178975  
H -5.68049   -2.15326   -1.96933   0.622253  -0.301052 -0.111643  
H -7.16228   -1.45568   -1.60345  -1.3407    -0.38803  -0.0901572 
H -5.10788   -0.0416723  0.884382 -0.917002   0.360448  0.152995  
H -2.91524   -0.181396   1.79009   0.180916   0.143824  0.660338  
H -0.0575745 -1.5593     0.452314 -0.822055   0.526065 -0.408261  
H  0.060522   1.4566     0.135798 -0.419992   0.610419 -0.171017  
H  2.11813   -1.68533    0.466954  0.0853085  0.628678  0.191828  
H  4.18555   -1.7437     1.63543   0.358705  -0.292685  0.268847  
H  3.96178    2.49276    2.36185   0.136222   0.333694  0.251787  
H  1.77484    2.52462    1.33701  -0.51694    0.560913 -0.368561  
H -1.27518   -0.717775  -2.13926   0.599242   0.1239   -0.151802  
H -3.48347   -0.395726  -3.0739   -0.0939768 -0.230143 -0.198085  
36
Energy=-231.76534965 Properties=species:S:1:pos:R:3:forces:R:3
C  2.71828   -4.30031   0.839166   0.236004  -0.00656394 -0.840243 
N  2.56815   -3.07648   0.0801635  0.197015   0.309046    0.721168 
C  3.59144   -2.46601  -0.727115  -0.332466  -1.3088     -0.0324708
C  1.38465   -2.39022   0.282745  -0.631147   0.892972   -0.100612 
C  1.18268   -1.67914   1.46607   -1.64351    0.554764   -0.691437 
C  0.0182984 -0.926124  1.60433   -0.603445  -0.486246   -1.8559   
C -0.9292    -0.884369  0.539651   0.750851   2.11442     0.273955 
C -1.97449    0.190377  0.458916  -1.95032    0.281383    0.776764 
C -2.08903    1.40516  -0.133461   0.383796  -0.882498   -1.60419  
C -3.24972    2.26793  -0.506416  -0.41963   -1.85865     2.15261  
C -3.19698    3.65678  -0.560491   2.18789   -0.328486   -0.116799 
C -4.29136    4.42305  -0.381088  -1.86269   -0.217131   -0.342691 
C -5.54384    3.79761  -0.226409   0.908247  -0.908389   -0.728734 
N -6.70987    4.61818  -0.135002  -0.395073  -0.914115    1.5638   
O -7.27953    4.59495   0.949716   0.0992374  0.317582   -0.801735 
O -7.05717    5.19311  -1.12523   -0.298114   0.647534   -0.44538  
C -5.659      2.38364  -0.324742   0.426718   1.90389    -0.144527 
C -4.50618    1.64193  -0.465899  -0.19264    0.988113    0.499437 
C -0.716745  -1.59947  -0.631628   0.432496   0.443076    0.350144 
C  0.442899  -2.3033   -0.76571    0.828443  -1.08256     0.862221 
H  3.73247   -4.61274   0.68728    0.677618  -0.256861    0.381185 
H  2.11861   -4.98875   0.256357  -0.472009  -0.877798    0.380621 
H  2.43909   -4.35624   1.91326    0.143471   0.608747   -0.701997 
H  4.38776   -1.93811  -0.212215  -0.0557706  0.333245    0.315012 
H  4.02936   -3.26533  -1.2984     0.718948  -0.535696   -0.303989 
H  3.09466   -1.88243  -1.47194   -0.206872   0.894158   -0.163648 
H  1.90772   -1.52585   2.21785    0.749161  -0.472095    0.502336 
H -0.108851  -0.28855   2.44156   -0.192181   0.349499    0.531842 
H -2.87643   -0.12565   1.02883    0.329195   0.209125   -0.22949  
H -1.30471    1.75659  -0.75911    1.39142    0.0833505  -0.0409758
H -2.23346    4.17476  -0.694109  -0.36659   -0.47416     0.198553 
H -4.19762    5.48434  -0.42941   -0.195692   0.445136    0.144481 
H -6.62272    1.93026  -0.31625   -0.40927   -0.166648    0.137751 
H -4.61437    0.591014 -0.399876   0.228667  -0.741286   -0.182953 
H -1.3418    -1.49704  -1.48739   -0.598434   0.0896188  -0.215547 
H  0.624202  -2.89872  -1.64218    0.136678   0.0523199  -0.248568 
36
Energy=-232.569407255 Properties=species:S:1:pos:R:3:forces:R:3
C -7.0078   -0.375075  -0.348295   0.43698     -0.0898035  0.520265 
N -6.01888   0.369562   0.400602  -1.06548      0.125615  -0.893236 
C -6.35469   1.51825    1.19791    0.239977    -0.734169   0.339316 
C -4.69577   0.0141909  0.211558   0.935825     0.279259   0.142282 
C -4.04025   0.362832  -0.969733   1.54321     -0.645241   0.684626 
C -2.68387   0.0686945 -1.09472   -0.214829    -0.509532   1.89406  
C -1.9938   -0.563479  -0.018989   0.788691     1.29208   -1.08655  
C -0.51901  -0.633249  -0.0710199  0.764514    -0.919018  -0.307672 
C  0.411671  0.298074  -0.396893  -1.07384     -1.48247    0.84657  
C  1.84243   0.0460997 -0.380886  -0.28589      0.899265  -0.69554  
C  2.49167  -1.07911    0.11612   -1.8889      -0.614989   0.425222 
C  3.83299  -1.13812    0.235989   1.57563      0.873115  -0.675398 
C  4.60832  -0.064131  -0.242795  -1.32197      0.369887  -0.712623 
N  6.03415  -0.139722  -0.199416  -0.0749742   -1.08201   -0.911519 
O  6.53529  -0.870921  -1.0455    -0.000316978  0.586449   0.667342 
O  6.6004    0.470717   0.659907   0.643228     0.402383   0.361025 
C  3.98849   1.03327   -0.901408   0.449363    -1.62889    0.918551 
C  2.61214   1.06752   -0.960935   0.759929    -0.417539   0.873677 
C -2.65947  -0.907638   1.15013    0.140411     0.431408  -0.43555  
C -3.97765  -0.582167   1.27097   -1.3044      -0.0352512 -0.801166 
H -7.90819  -0.322068   0.231124  -0.798586     0.168501  -0.0130479
H -6.663    -1.39664   -0.244683  -0.115234    -0.528082  -0.540753 
H -7.20473  -0.138642  -1.41604    0.316973     0.225002   0.525358 
H -7.20683   2.10355    0.867454   0.155268    -0.0254913 -0.399881 
H -6.54942   1.17129    2.19728   -0.617084    -0.148276   0.932001 
H -5.45618   2.08565    1.31131    0.42093      0.897679  -0.28355  
H -4.43761   0.977916  -1.73009   -0.880432     0.187841  -0.512344 
H -2.13596   0.421453  -1.93077    0.374282     0.0405331 -0.541402 
H -0.101659 -1.64648    0.122225  -0.479409     0.617408   0.0302627
H  0.113655  1.31014   -0.527276  -0.166332     0.546609  -0.365085 
H  1.91264  -1.9409     0.485669   0.215514     0.589017  -0.190224 
H  4.28257  -2.02326    0.625699   0.417126    -0.19556    0.24073  
H  4.5906    1.78513   -1.35588    0.263511     0.360671  -0.0748782
H  2.18159   1.95902   -1.33556   -0.582166     0.399245  -0.428805 
H -2.15241  -1.27047    2.01313    0.476708    -0.393064   0.218724 
H -4.53423  -0.866468   2.14561   -0.0482199    0.157419   0.249218 
36
Energy=-232.372113368 Properties=species:S:1:pos:R:3:forces:R:3
C -0.806868   5.2156   -2.82331   0.395945  -0.563916   0.0582097
N -0.51745    4.59853  -1.54913   0.324598   1.06292    0.37856  
C  0.109406   5.30911  -0.464391  0.327975  -0.328703  -0.852151 
C -0.863046   3.27179  -1.36745  -0.273111  -0.641793   0.387889 
C -0.0889237  2.26287  -1.94149  -1.04479   -1.1539     0.820081 
C -0.410449   0.934755 -1.66828  -1.38426    0.715843   1.3011   
C -1.5042     0.63371  -0.804487  1.78014   -0.737614   0.511444 
C -1.64143   -0.740525 -0.246648 -0.633367  -1.90667   -0.352462 
C -0.934734  -1.47647   0.647046 -0.174137   1.55531   -0.53513  
C -1.13689   -2.81494   1.18422  -0.806025   0.0699171 -0.179847 
C -1.28136   -3.8989    0.32471   0.249049   1.0914    -1.38939  
C -1.74522   -5.09186   0.747433 -0.331564  -1.00488    1.51389  
C -2.00417   -5.27544   2.11968   0.580066   0.925962   0.0142505
N -2.42796   -6.55819   2.58473   1.23112    0.606471   0.89113  
O -1.8569    -6.93956   3.59967  -0.641719  -0.174251  -0.342674 
O -3.24095   -7.15538   1.94121  -0.572892  -0.64864   -0.317075 
C -1.71723   -4.23967   3.05086   0.0460033 -1.051     -1.5774   
C -1.28497   -3.02474   2.56489  -0.47906   -0.41741   -0.566868 
C -2.26814    1.64795  -0.242257  0.658807  -0.2359    -0.0631892
C -1.91992    2.94216  -0.491059  0.377214   0.876558  -1.22058  
H -1.86651    5.36838  -2.87867  -0.823511   0.65045   -0.207096 
H -0.595855   4.42746  -3.53572   0.245344   0.0579842 -0.696492 
H -0.254604   6.14108  -3.09394  -0.228343  -0.719716   0.586919 
H -0.487899   5.62634   0.384444 -0.432546   0.153377  -0.0992802
H  0.919434   4.70216  -0.100368  0.377972  -0.580946   0.585035 
H  0.613498   6.10852  -0.963348  0.0831505  1.11856    0.132444 
H  0.827322   2.4079   -2.44529   0.471861   0.626657  -0.673315 
H  0.225387   0.153029 -1.99726   0.276675  -0.536811  -0.260518 
H -2.49866   -1.28131  -0.705843  0.360274   0.25627    0.28537  
H -0.14305   -1.01918   1.18946   0.704887   0.808743   0.204866 
H -1.07334   -3.79006  -0.75205  -0.0973913  0.194826   0.63549  
H -1.84023   -5.89125   0.047852 -0.270467  -0.478413  -0.0860993
H -1.81274   -4.42667   4.09503  -0.182049  -0.0800135  0.390422 
H -1.21109   -2.23804   3.26925   0.332562   0.74432    0.281195 
H -3.01247    1.46307   0.496195 -0.473913  -0.404863   0.199238 
H -2.51059    3.75258  -0.103874  0.0255096  0.149881   0.242031 
36
Energy=-232.193758397 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0379885 -3.28326  -4.47523   -1.10014   -0.193694  -0.519529 
N -0.90883   -3.46436  -3.39768    0.899455  -0.710418   0.451994 
C -1.80367   -4.58913  -3.32151    0.0519773  0.862716  -0.116032 
C -0.901114  -2.51833  -2.3889    -0.0671274  0.083348   0.987714 
C -1.51385   -1.28054  -2.58669    0.210096   0.354382   1.77962  
C -1.56676   -0.381985 -1.52286    0.857386  -1.31442    1.13645  
C -1.01262   -0.745171 -0.260299   0.17274    0.614554   0.188086 
C -1.03296    0.112058  0.923195  -0.275509   1.54902    0.223635 
C -1.06656    1.46446   0.825176  -2.54688   -1.36735    0.503738 
C -1.49054    2.32185   1.96487    2.36065   -0.0607691 -0.0436067
C -2.66768    2.9801    2.30495   -0.693214  -1.39131   -2.04639  
C -2.6915     3.99181   3.19538    1.09828    0.581208   1.54256  
C -1.50426    4.33257   3.87226    0.370496  -1.25786   -0.281678 
N -1.52296    5.3396    4.88509   -1.38565   -0.63195   -0.0519656
O -2.47146    5.28319   5.65893    0.658377   0.344628  -0.256676 
O -0.648473   6.15609   4.86683    0.685596   0.672635   0.409864 
C -0.316984   3.57722   3.66716   -1.66867    0.741778   0.107335 
C -0.33226    2.58049   2.71567   -0.650703   1.2423     0.554995 
C -0.40301   -1.97954  -0.0783162 -0.733512  -0.236595  -0.501878 
C -0.389919  -2.86094  -1.11807    0.182988  -0.0840183 -1.26563  
H  0.6662    -2.44115  -4.26204    0.52799    0.157486   0.336051 
H -0.611674  -2.95701  -5.27817    0.2395    -0.0909965 -1.21231  
H  0.640073  -4.16051  -4.79567   -0.470214   0.357875   0.535271 
H -1.39244   -5.56307  -3.076      0.37496   -0.126371  -0.168364 
H -2.58068   -4.36149  -2.61335   -0.153915   0.113244   0.677893 
H -2.31615   -4.55817  -4.25881   -0.356533  -0.809961  -0.997127 
H -2.08963   -1.01181  -3.42967   -0.0259029 -0.0971282 -1.01176  
H -2.12287    0.516219 -1.60991   -0.212711   0.608721  -0.0612527
H -1.03281   -0.269285  1.96854    0.0204053 -0.226196  -1.1226   
H -1.14288    1.91633  -0.134034   0.142891   0.353147  -0.567729 
H -3.61516    2.72637   1.80252    0.623073   0.0284726  0.0597486
H -3.61996    4.46612   3.41999   -0.206498   0.422307   0.191403 
H  0.543326   3.77296   4.26377    0.380072   0.232034   0.188258 
H  0.5999     2.1309    2.49334    0.444554  -0.636125  -0.218968 
H -0.0867037 -2.32761   0.876836   0.341669   0.189708   0.52144  
H  0.106058  -3.81016  -1.02546   -0.0959672 -0.274404   0.0474468
36
Energy=-232.550535699 Properties=species:S:1:pos:R:3:forces:R:3
C -0.741618  5.29669   2.55761    1.4719     0.0403396   0.685341 
N -0.170998  3.97232   2.67897   -1.29759    0.527235    0.283362 
C  0.843834  3.62403   3.63705   -0.347545  -0.234423   -0.565515 
C -0.682485  3.02211   1.81402   -0.183065  -1.14904    -0.0441882
C -0.26796   2.99401   0.48208   -0.961232  -1.431      -0.148039 
C -0.733327  1.97162  -0.342586  -0.839844  -0.778968    1.66618  
C -1.60403   0.974599  0.187388   1.62641   -0.597415   -0.919711 
C -1.83438  -0.275337 -0.585647  -1.10092   -0.396487   -1.11911  
C -1.04075  -1.30761  -0.965512  -0.720014   1.2167      0.57493  
C -1.43811  -2.47606  -1.72699    0.449242   0.161508    0.271279 
C -2.62044  -2.55811  -2.45499   -0.425297   1.70902     0.527525 
C -3.05285  -3.71669  -2.99138    0.505043  -1.64026    -0.306564 
C -2.23721  -4.86063  -2.89172    0.739055   0.758817    0.300266 
N -2.65523  -6.07442  -3.51881    1.50025    0.427323   -0.474487 
O -1.79396  -6.60752  -4.20849   -0.620624  -0.224253    0.34858  
O -3.78617  -6.43316  -3.3639    -0.802206  -0.451469   -0.0595384
C -0.950008 -4.77654  -2.29315   -1.5928     0.462894   -0.796625 
C -0.571383 -3.58103  -1.72178   -0.946626  -0.406176   -0.0600271
C -2.01098   1.01648   1.51443    0.507993  -0.0148581  -0.412414 
C -1.51983   2.00261   2.3172     0.174865   1.45336    -0.114132 
H -0.890947  5.52672   1.52125   -0.47097   -0.00451597 -0.547336 
H  0.107692  5.89598   2.86213   -0.121306   0.950876    0.348139 
H -1.63797   5.56042   3.15908    0.374622  -0.527634   -0.202824 
H  0.730794  4.00455   4.64718   -0.168156   0.316975   -0.081247 
H  0.925173  2.55257   3.68608   -0.329916  -0.62372     0.1898   
H  1.75759   3.91302   3.16413    1.23406    0.669612    0.267756 
H  0.499267  3.58955   0.0684993  0.383871   0.954315    0.0115834
H -0.34819   1.86019  -1.32384    0.0943991 -0.0656061  -0.647501 
H -2.87873  -0.340087 -0.964183   0.520054   0.0531053   0.333158 
H -0.047688 -1.36755  -0.590904   0.726372   0.182882    0.202899 
H -3.27316  -1.67664  -2.56217    0.504153  -0.411621    0.133369 
H -3.96807  -3.72753  -3.53885   -0.40261   -0.330724   -0.166674 
H -0.298386 -5.61856  -2.32113    0.168229  -0.404543    0.0687288
H  0.331253 -3.59124  -1.16895    0.704068   0.370254    0.290204 
H -2.56145   0.227529  1.97057   -0.476075  -0.452412   -0.0840656
H -1.84213   2.08857   3.33912    0.122207  -0.110078    0.246891 
36
Energy=-234.004764276 Properties=species:S:1:pos:R:3:forces:R:3
C  3.39247    0.071903 -5.29138  -0.131653    0.571863    0.448641 
N  2.20547   -0.535924 -4.7468   -0.155397    0.111222    0.679621 
C  1.59742   -1.55747  -5.54031  -0.394081   -0.538654   -0.0179443
C  1.91239   -0.46898  -3.3941    0.233192    0.467721   -0.196618 
C  2.09864    0.744934 -2.67142   0.217532   -0.422569   -1.22174  
C  1.75138    0.834071 -1.36192  -0.166021    0.392379    0.610005 
C  1.19896   -0.253993 -0.678894 -0.0306054  -0.694071   -0.247012 
C  0.859255  -0.254193  0.713787 -0.063846   -0.0382249  -0.25959  
C  0.919689   0.804818  1.53796  -0.335046    0.194468    0.397818 
C  0.550213   0.771878  2.93377   0.265978   -0.294439    0.304615 
C -0.0271468 -0.351801  3.57547   0.0438305   0.638462   -0.467495 
C -0.352861  -0.309146  4.90232   0.17925     0.0973861   0.266529 
C -0.0387747  0.799665  5.68809   0.268081    0.402057   -0.861531 
N -0.370751   0.798647  7.06766   0.0146336  -0.20804    -0.240328 
O -1.01102   -0.147269  7.49179   0.0164387   0.0892563   0.114622 
O  0.0109249  1.73452   7.73459   0.044429    0.292848    0.366228 
C  0.588038   1.89768   5.07654   0.224782    0.314772    0.36944  
C  0.871804   1.88801   3.72786  -0.340469   -0.322884    0.0192486
C  1.01708   -1.45824  -1.3915    0.575618    0.613734   -0.302527 
C  1.38752   -1.57779  -2.71599  -0.0987113   0.432116    0.334148 
H  3.9208    -0.617265 -5.92409   0.0899964  -0.401989   -0.468142 
H  4.08236    0.321508 -4.4843   -0.0742083   0.188995    0.0454791
H  3.15465    0.981772 -5.86016   0.0630468  -0.131422    0.0320554
H  2.24923   -2.44203  -5.63156  -0.169562    0.00320765 -0.0234211
H  0.630698  -1.85776  -5.09225   0.508251    0.152072   -0.288427 
H  1.38765   -1.18671  -6.54495   0.0992376   0.109828   -0.0170755
H  2.50205    1.61174  -3.1987   -0.119388   -0.331958    0.193988 
H  1.87896    1.77677  -0.832783  0.0419812  -0.233887   -0.184252 
H  0.535674  -1.22937   1.06793   0.0315592   0.249811    0.142379 
H  1.22213    1.79032   1.17869  -0.0023259  -0.407223    0.0310263
H -0.274455  -1.22304   2.99968  -0.0158971  -0.141947   -0.063883 
H -0.807313  -1.13508   5.40515  -0.232912   -0.404936    0.0445966
H  0.893273   2.75663   5.67747  -0.255899   -0.305472   -0.0861653
H  1.33024    2.73332   3.23065  -0.00786587  0.0082436   0.274235 
H  0.65739   -2.31611  -0.871095 -0.246374   -0.387802    0.213524 
H  1.30326   -2.52496  -3.21934  -0.0775755  -0.0649236   0.0579568
36
Energy=-232.360383043 Properties=species:S:1:pos:R:3:forces:R:3
C -1.86992     2.56129   -4.1106    -0.206354   -0.173218  -0.206584 
N -2.18851     1.4675    -3.22866    0.0719276   0.35633    0.24342  
C -3.10036     0.482586  -3.72003   -0.229565   -0.577922  -0.0536155
C -1.34606     1.13679   -2.17933    0.205258    0.484664   0.206152 
C -0.77204     2.15369   -1.36266   -1.18679    -0.251325  -1.05744  
C  0.00096039  1.83234   -0.293762   0.769018   -0.213886   1.11677  
C  0.258495    0.50025    0.0450229  1.93011    -1.25669   -2.64699  
C  1.45061    -0.0547518  0.798488  -1.14859     0.969063   1.53645  
C  2.72543    -0.46202    0.682763  -2.27036    -0.0803832 -1.11678  
C  3.49448    -0.998127   1.79223    1.08567    -0.173166   0.894846 
C  3.31453    -2.19254    2.53302   -0.562178    1.28838   -0.8958   
C  4.14225    -2.50032    3.57637    0.808762    0.160613   0.417816 
C  5.2457     -1.70393    3.88245   -0.784118    0.843161  -1.25137  
N  6.09938    -2.06904    4.95547    0.320875   -0.0488769  0.83749  
O  5.66271    -1.94396    6.08608    0.0737917  -0.106829  -0.418496 
O  7.20143    -2.48745    4.67845    0.0626318   0.0768895 -0.0282819
C  5.46982    -0.54778    3.1172     0.697772   -0.155769   0.360371 
C  4.61077    -0.197941   2.09779   -0.346095   -0.546924   0.153615 
C -0.305808   -0.508399  -0.764466  -0.00205644  0.939311  -0.223359 
C -1.07301    -0.202996  -1.87077   -0.277419    0.460321   0.426661 
H -1.73547     3.47236   -3.55715    0.255171    0.403213   0.296333 
H -2.71886     2.73905   -4.77189    0.0872303  -0.0930791 -0.0870106
H -0.973405    2.36521   -4.71537   -0.0669247   0.0278027  0.0238302
H -2.57077    -0.378394  -4.16034   -0.282609    0.0296121 -0.0533483
H -3.75629     0.130875  -2.90056    0.365002    0.0296255 -0.275044 
H -3.74448     0.912721  -4.48869    0.0957493   0.0143827  0.0760053
H -0.987738    3.19794   -1.59748    0.132587   -0.40698    0.150937 
H  0.411292    2.62254    0.332465   0.086003   -0.137519  -0.195602 
H  0.954175   -0.0160921  1.76448    0.978      -0.679964   1.05489  
H  3.23292    -0.479295  -0.283627  -0.155183    0.178523   0.193433 
H  2.47872    -2.83024    2.31731   -0.168046   -0.10952   -0.133989 
H  4.01604    -3.3841     4.16335   -0.282167   -0.39738    0.136464 
H  6.35486     0.0649453  3.29987   -0.303923   -0.201852   0.10695  
H  4.74923     0.702238   1.51262    0.181313   -0.0797998  0.183168 
H -0.068169   -1.5271    -0.55972    0.131784   -0.471503   0.0994799
H -1.43559    -0.986794  -2.51247   -0.0662938  -0.0993062  0.128629 
36
Energy=-231.610697774 Properties=species:S:1:pos:R:3:forces:R:3
C  4.28322   -1.34568   -4.79089  -0.143374  -0.0467671 -0.354181  
N  2.989     -0.7988    -4.47214  -0.0210548  0.238039   0.575582  
C  1.92941   -1.05445   -5.39688  -0.320902  -0.73104   -0.454775  
C  2.67692   -0.433705  -3.17233   0.474083   0.192164   0.0189982 
C  3.61923    0.275669  -2.37273  -0.348388  -0.488971  -1.31444   
C  3.29452    0.692809  -1.12217  -0.296403   0.577726   1.91364   
C  2.03063    0.446031  -0.57697  -3.9191    -3.32001    0.485398  
C  1.29783    0.285162   0.792805  3.38666    3.29449   -0.38441   
C  0.140041  -0.0514256  1.38496   0.806145   0.637308  -1.75386   
C -0.243235   0.434028   2.69652  -0.324754  -0.317605   1.18145   
C -0.293318   1.76779    3.17226   0.654033  -1.12765   -0.911918  
C -0.640997   2.03648    4.46663  -0.433702  -0.313589   0.728883  
C -1.05202    1.02101    5.33001   0.446448  -0.840579  -1.44102   
N -1.43257    1.34057    6.65911   0.0863818  0.113942   0.931824  
O -0.540121   1.53617    7.46524  -0.288805  -0.018502  -0.330467  
O -2.61671    1.40562    6.90386  -0.0264245 -0.0637223  0.00102018
C -1.06391   -0.299745   4.85253  -0.456586  -0.0246777  0.629197  
C -0.663099  -0.589386   3.56606   0.0292714  0.640984  -0.0367711 
C  1.09712   -0.259538  -1.36553   1.07386   -0.295864  -1.87957   
C  1.41577   -0.715153  -2.62913   0.154537   0.461474   0.241704  
H  5.05999   -0.632158  -4.5861    0.437276   0.299583   0.26733   
H  4.33117   -1.53585   -5.86381  -0.0822209 -0.113023   0.0545218 
H  4.49066   -2.27808   -4.24726  -0.0529386  0.0975752 -0.0471544 
H  1.89846   -0.311559  -6.21099   0.185018  -0.17591    0.173264  
H  2.05367   -2.06673   -5.82738  -0.15956    0.365205  -0.0419042 
H  0.965762  -1.036     -4.88523   0.161474   0.122097  -0.42797   
H  4.60032    0.501085  -2.79555  -0.397044  -0.0532856  0.25888   
H  4.01943    1.25412   -0.535332 -0.0204727 -0.172533  -0.0308746 
H  2.04397    0.884227   1.30805  -0.538742   0.101931   1.79954   
H -0.600428  -0.67259    0.877402  0.140962   0.110362   0.212325  
H  0.0101815  2.57229    2.53006   0.0376059  0.11209   -0.212038  
H -0.667057   3.03119    4.85574   0.107814   0.494226  -0.0546995 
H -1.43141   -1.10722    5.48894   0.207619   0.309177  -0.0680616 
H -0.639059  -1.60261    3.18565  -0.101572   0.0541011  0.259645  
H  0.151827  -0.512481  -0.942946 -0.306943  -0.0714722 -0.166222  
H  0.7121    -1.31003   -3.1846   -0.150192  -0.0472694  0.177141  
36
Energy=-232.366472997 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88326  -0.477034  -0.558676    0.225235     0.16282   -0.145114  
N  6.00528   0.644321  -0.77644    -0.0532883   -0.358984   0.327706  
C  6.41257   1.59509   -1.76293    -0.117641     0.191763  -0.942298  
C  4.67275   0.582504  -0.401318    0.0540556   -0.228242   0.407292  
C  4.29845   0.0207343  0.853612    1.25862      0.585196  -0.78669   
C  3.00112   0.0173805  1.25396    -1.29048     -0.0444041  0.52973   
C  1.991     0.564103   0.45626    -0.205259    -2.03439   -2.85721   
C  0.520208  0.203313   0.447357   -0.163905     1.20904    1.99029   
C -0.387108 -0.671412  -0.0174648   1.08868     -1.18886   -1.18729   
C -1.83801  -0.770991   0.145547   -0.0518502    1.21826    1.70078   
C -2.63176  -1.93949    0.256666    1.0742       0.707979  -0.681168  
C -3.94989  -1.85911    0.609505   -0.305061     0.329415   0.265141  
C -4.52929  -0.641617   0.966641    1.05283      0.325834  -0.326537  
N -5.89489  -0.601158   1.34992    -0.000661021 -0.190909   0.188878  
O -6.42947  -1.65622    1.64259    -0.0230896    0.171282  -0.0782984 
O -6.43709   0.481429   1.36905    -0.23125      0.224057   0.0508758 
C -3.73671   0.516821   0.918055   -0.434611     0.436373   0.142736  
C -2.42132   0.45615    0.511099   -0.582548    -0.355916  -0.12379   
C  2.35879   1.11759   -0.788515    0.606657    -0.538317   0.499344  
C  3.66817   1.10768   -1.22582    -0.0541014    0.14538    0.773142  
H  6.88016  -0.770541   0.47489    -0.135665    -0.271042   0.46766   
H  7.90697  -0.169938  -0.776246   -0.0494309   -0.0547478 -0.109599  
H  6.62268  -1.34171   -1.18507     0.0205756    0.0522789  0.0439514 
H  7.34979   1.29284   -2.2588     -0.474113     0.0563528  0.183193  
H  5.61447   1.7067    -2.52192     0.810378     0.05407    0.00468646
H  6.56979   2.576     -1.31143     0.0304064    0.111999   0.100734  
H  5.07968  -0.383917   1.50018    -0.381235     0.148282  -0.217523  
H  2.73755  -0.39477    2.22638     0.00186095  -0.0877338 -0.243402  
H  0.240569  0.997598   1.13438    -1.47229     -0.0403809  0.257107  
H -0.103697 -1.48393   -0.689217    0.748313     0.0441071  0.133104  
H -2.21307  -2.89253   -0.00440326  0.181549    -0.208998   0.00834967
H -4.57515  -2.72253    0.680906   -0.113282    -0.452378  -0.0668317 
H -4.14863   1.47435    1.24294    -0.0539255   -0.360711  -0.158047  
H -1.79984   1.33974    0.440783   -0.305398    -0.0337307  0.129151  
H  1.59501   1.48066   -1.43733    -0.367284     0.153825  -0.310089  
H  3.91496   1.47295   -2.20728    -0.286987     0.121438   0.0300398 
36
Energy=-233.355080103 Properties=species:S:1:pos:R:3:forces:R:3
C  5.99601  -2.85926    -1.06705   -0.23981    0.0534209   0.193235  
N  4.79294  -2.74221    -1.85079   -0.342132   0.936769    0.140083  
C  4.57959  -3.72794    -2.8637    -0.0290108 -0.73891     0.0630094 
C  3.71781  -1.99678    -1.39403    0.361217   0.310975    0.197323  
C  3.92499  -0.73043    -0.774386   0.70817   -0.984361   -0.60678   
C  2.87196   0.0328158  -0.384628  -0.337782   0.536753    0.246352  
C  1.55352  -0.391262   -0.578138   0.35464   -0.795515    0.419099  
C  0.427471  0.311293   -0.0210638 -0.639445   0.705362   -0.335415  
C  0.406089  1.27823     0.911135   1.2025     0.0835842  -0.417473  
C -0.700565  2.0898      1.38301   -1.95315   -0.161104   -0.326529  
C -1.31809   3.09541     0.598673   0.962503  -0.710419    0.576442  
C -2.44069   3.73741     1.04145   -0.734719  -0.0391809   0.466088  
C -3.06972   3.35803     2.22716    1.27329   -0.928766   -0.0850507 
N -4.2468    4.03406     2.64057   -0.793246   0.00579637  0.0601524 
O -5.22758   3.94852     1.9227     0.363816   0.133054    0.104943  
O -4.20184   4.64335     3.68608   -0.0116281 -0.0151416   0.116636  
C -2.50068   2.32147     2.98495   -0.514335   0.301091    0.408192  
C -1.3384    1.7037      2.57626    0.393582   0.408213   -0.490923  
C  1.34597  -1.64661    -1.18815    0.604355   0.510472    0.38555   
C  2.40271  -2.44956    -1.56809    0.0515234  0.625232    0.149177  
H  6.85779  -2.89822    -1.70754    0.473913   0.190152   -0.44104   
H  5.98759  -3.80515    -0.524059  -0.0499427 -0.1768      0.331804  
H  6.10846  -2.03156    -0.352771  -0.128325  -0.384154   -0.324524  
H  5.34827  -3.68527    -3.65295   -0.075473   0.0364445   0.37802   
H  4.58158  -4.73433    -2.40254    0.106202   0.0364295  -0.318044  
H  3.60447  -3.58864    -3.33326    0.296663   0.0950375  -0.0733878 
H  4.94821  -0.372922   -0.642731  -0.411264  -0.0715485  -0.0538226 
H  3.04957   1.00794     0.0654071 -0.0276609 -0.243552   -0.0717709 
H -0.479205 -0.00385602 -0.530674  -0.322153   0.265899    0.40217   
H  1.3194    1.61217     1.40723    0.157855  -0.416676   -0.184072  
H -0.862378  3.40501    -0.322314   0.108563  -0.0501095  -0.208172  
H -2.91399   4.51269     0.478895  -0.0223764  0.329551   -0.378472  
H -3.00048   1.96815     3.88908    0.129115   0.252737   -0.254226  
H -0.868066  0.921046    3.15777   -0.25614    0.040252    0.0207123 
H  0.350263 -2.01434    -1.28549   -0.490371  -0.14712    -0.0991405 
H  2.22113  -3.43168    -1.96816   -0.16894    0.00613117  0.00985531
36
Energy=-233.288749568 Properties=species:S:1:pos:R:3:forces:R:3
C -2.34577  -4.4945   -0.789004  -0.31674     0.336972    0.695718  
N -1.02621  -4.32717  -0.235923   0.145857    0.464143    0.190537  
C -0.261583 -5.52118  -0.0545246  0.175589   -0.796856   -0.466256  
C -0.37113  -3.10669  -0.274424  -0.562542    0.147573    0.10113   
C -1.06808  -1.90034   0.024761  -0.172681   -1.35541    -0.19287   
C -0.415889 -0.709866  0.0524806  0.435403    1.09694     0.326274  
C  0.95558  -0.624185 -0.206951   0.938508   -1.13122     0.0623812 
C  1.82997   0.523546 -0.17549   -0.680418    1.30945    -0.169544  
C  1.63675   1.59088   0.616899  -0.925589    0.89598     1.34603   
C  2.24723   2.91961   0.652899   1.69261    -0.681921   -0.867262  
C  2.65201   3.65978   1.79136   -0.958115   -0.673979   -0.634076  
C  3.39448   4.7996    1.65728    0.189376    0.34992    -0.37026   
C  3.86026   5.21595   0.410188  -0.666056   -0.940281   -0.328228  
N  4.6512    6.39044   0.318343   0.282401   -0.0695814  -0.505852  
O  5.54604   6.40082  -0.508553  -0.137259    0.0594757   0.0389425 
O  4.3779    7.30932   1.05814    0.0405229   0.160294    0.259899  
C  3.51563   4.45751  -0.720532   0.438553    0.303514   -0.388688  
C  2.72179   3.33687  -0.604259   0.0831341   0.481877    0.344037  
C  1.64708  -1.817    -0.507144  -1.0859     -0.161696   -0.279698  
C  0.997966 -3.03395  -0.566112  -0.191535    0.674537    0.169128  
H -2.3157   -4.55642  -1.86123    0.0887044  -0.27357    -0.768111  
H -2.94821  -3.61459  -0.559973  -0.11234    -0.173647    0.126449  
H -2.84081  -5.38868  -0.384888   0.240635    0.304117   -0.0143973 
H -0.378243 -5.94147   0.95808   -0.134364    0.118384   -0.240476  
H -0.572885 -6.27463  -0.80345    0.144137    0.134348    0.376216  
H  0.798638 -5.32101  -0.217671  -0.246392   -0.37097     0.224773  
H -2.13335  -1.95494   0.257832   0.425266    0.119444   -0.105286  
H -0.960339  0.197906  0.306396   0.105413   -0.158963   -0.100694  
H  2.60089   0.519354 -0.941484   0.102124    0.0599981   0.320837  
H  0.87842   1.58811   1.40219   -0.118294   -0.725169   -0.138383  
H  2.31583   3.36117   2.76582   -0.0070955  -0.190191    0.208637  
H  3.69551   5.38666   2.49769   -0.00995065  0.136137    0.46354   
H  3.91007   4.72964  -1.70158   -0.124854    0.110991    0.356502  
H  2.42208   2.7527   -1.46498    0.186722    0.249479    0.00852893
H  2.67859  -1.76285  -0.770188   0.496573   -0.00839699 -0.015046  
H  1.5316   -3.91938  -0.864135   0.238601    0.198282   -0.034433  
36
Energy=-233.792932339 Properties=species:S:1:pos:R:3:forces:R:3
C  3.02827    1.34232    5.24398   0.0917534  0.422866    0.166641   
N  2.85924    2.18954    4.09101  -0.52632   -0.309781   -0.375873   
C  3.59229    3.41653    4.08249   0.373441   0.390236   -0.377538   
C  2.4        1.67033    2.89113  -0.263959  -0.336329    0.347604   
C  1.31289    0.749338   2.86879   0.672778   0.721283    0.88162    
C  0.81689    0.288553   1.69192  -0.402777  -0.367758   -0.335875   
C  1.34896    0.700145   0.465929  0.698136  -0.414026    0.303765   
C  0.982935   0.0702754 -0.779592 -0.122577   0.846689   -0.160635   
C  0.400669  -1.11696   -1.01596   0.567098   0.310531    0.0589024  
C  0.0489398 -1.56498   -2.34646  -0.193907  -0.509782   -0.385085   
C  0.753105  -1.31663   -3.55072  -0.479926   0.38658     0.981314   
C  0.273217  -1.76905   -4.748    -0.175795  -0.468466   -0.150553   
C -0.86646   -2.57057   -4.81319  -0.0132124  0.169414    1.07284    
N -1.31599   -3.0449    -6.07271  -0.450111  -0.0610027   0.271572   
O -2.48057   -3.39346   -6.15551   0.0987725 -0.077759   -0.0632836  
O -0.518848  -3.06242   -6.98408   0.149021  -0.00995657 -0.329007   
C -1.54083   -2.87387   -3.61914  -0.398403  -0.36007    -0.182707   
C -1.09755   -2.37801   -2.41201   0.313239   0.107106   -0.386983   
C  2.42797    1.60923    0.485698 -0.48183   -0.44162     0.474977   
C  2.96402    2.06967    1.67163  -0.550424  -0.246117   -0.0683503  
H  2.19564    0.672302   5.3545   -0.244381  -0.393523   -0.0987843  
H  3.02864    1.96451    6.13979   0.183174   0.0672237   0.02034    
H  3.9612     0.76267    5.20413  -0.054987   0.0727724  -0.00553794 
H  4.6799     3.23897    4.04762  -0.069177   0.159698   -0.0435333  
H  3.29168    4.02943    3.21102   0.168194  -0.312531    0.4902     
H  3.37311    3.99864    4.97907  -0.0369294 -0.104203    0.101177   
H  0.868093   0.441027   3.81706   0.124974   0.0945955  -0.403205   
H -0.0293734 -0.396123   1.69414   0.216248   0.133424    0.000408736
H  1.17676    0.775704  -1.58326  -0.0182181 -0.459086   -0.431322   
H  0.184078  -1.81691   -0.206693 -0.0320448  0.356804   -0.193337   
H  1.63753   -0.708991  -3.53295   0.203134   0.0824309   0.0847303  
H  0.774083  -1.57834   -5.67227   0.312934   0.201046   -0.29433    
H -2.40408   -3.5422    -3.63412   0.221724   0.293286   -0.171045   
H -1.61662   -2.57708   -1.48311  -0.071322  -0.148651   -0.233633   
H  2.88753    1.88425   -0.435883  0.182706   0.170156   -0.452525   
H  3.83001    2.7081     1.66365   0.0089731  0.0345189  -0.112945   
36
Energy=-232.98303999 Properties=species:S:1:pos:R:3:forces:R:3
C  0.670985   3.71076   -4.30208  -0.511611  -0.0315256  -0.271691  
N  0.901303   2.28889   -4.32826  -0.128974  -0.230349    0.263683  
C  1.54577    1.77755   -5.49716   0.720264  -0.0575471  -0.259536  
C  0.914787   1.53933   -3.16286  -0.378968   0.274302    0.194745  
C -0.0693271  1.75023   -2.15411   0.261193   0.464035   -1.5074    
C -0.0998232  0.974367  -1.04036  -0.0987903 -0.401111    0.841519  
C  0.825458  -0.0556855 -0.844348  1.50883    1.6617      0.249363  
C  1.09007   -0.652731   0.47512  -0.855835  -1.22691     0.351369  
C  1.30361   -0.22051    1.72892  -0.646009   1.376      -1.13843   
C  1.37158   -0.942146   2.98985  -0.0740584 -2.1135      0.163038  
C  0.246725  -1.23502    3.80022   0.820762   0.798163   -0.705197  
C  0.361766  -2.05669    4.88653   0.336917  -0.542327    0.283241  
C  1.56007   -2.70979    5.17476   0.324105   0.738684   -1.03673   
N  1.63375   -3.57325    6.29834  -0.156839  -0.404205    0.0526176 
O  0.642214  -4.22548    6.57407   0.152004   0.229232    0.0233386 
O  2.68155   -3.6118     6.90411   0.199662  -0.0834366   0.100088  
C  2.66759   -2.47427    4.34382   0.328223  -0.323815    0.505686  
C  2.57867   -1.60533    3.27771  -0.521603   0.337974    0.125288  
C  1.80323   -0.263952  -1.84018  -0.668024   0.488613    0.335938  
C  1.86788    0.530248  -2.9675   -0.611472  -0.041643    0.171417  
H  0.920255   4.13139   -3.34534   0.363891   0.173969    0.491595  
H -0.39451    3.89887   -4.43974  -0.20234    0.22723    -0.277877  
H  1.23603    4.23064   -5.08845  -0.132692  -0.281398    0.24863   
H  1.09864    2.17534   -6.42316   0.0845855 -0.00840929  0.45928   
H  2.62136    2.03773   -5.46698  -0.103665  -0.0321835  -0.378146  
H  1.4765     0.688987  -5.52851  -0.144959   0.0783786  -0.00868683
H -0.816291   2.53187   -2.30642   0.289118  -0.278007    0.0556115 
H -0.87372    1.13497   -0.291864  0.241036   0.0259623  -0.0667912 
H  0.949768  -1.70797    0.256307  0.334586  -0.536432    0.923682  
H  1.4215     0.841264   1.95362  -0.126791   0.158517   -0.547204  
H -0.69145   -0.753797   3.60022  -0.181695   0.0730047  -0.154259  
H -0.465851  -2.27756    5.52512  -0.446632   0.0447587   0.1806    
H  3.60223   -3.01239    4.51402  -0.330649   0.172579    0.118617  
H  3.42638   -1.38866    2.64025  -0.0207695 -0.232119    0.122172  
H  2.55524   -1.00178   -1.67822   0.351762  -0.371737    0.0955181 
H  2.66339    0.39741   -3.67961   0.0254375 -0.126446   -0.0050856 
36
Energy=-233.059397501 Properties=species:S:1:pos:R:3:forces:R:3
C -3.82688   1.64327    2.54711  -0.126084   0.560546   -0.450756  
N -2.42165   1.92147    2.69966   0.314004  -0.251036    0.0404061 
C -2.03769   2.54349    3.92792   0.50772   -0.0346547   0.679881  
C -1.46625   1.2522     1.95168  -0.331008   0.00289732 -0.445028  
C -1.66284   1.02841    0.558191 -0.751793   0.560954    1.37103   
C -0.701374  0.431615  -0.191973  1.32502   -0.532022   -0.999857  
C  0.510799  0.019683   0.370629  0.725021   0.629166    1.72443   
C  1.76305  -0.562975  -0.128725 -0.824766  -0.334881   -1.9172    
C  2.51658  -0.0428607 -1.11163   0.0124755  0.324991    0.4087    
C  3.59121  -0.721213  -1.79919   0.52091   -0.920309   -0.109223  
C  4.30895  -1.80585   -1.23689  -0.437065   0.946175   -0.156292  
C  5.29485  -2.43461   -1.94477   0.15765   -0.317436   -0.706111  
C  5.55865  -2.09719   -3.27221  -1.12778    1.0336      0.349217  
N  6.57021  -2.79218   -3.98438   0.672258   0.0592513  -0.448813  
O  7.55369  -2.15662   -4.32116  -0.334933  -0.134443   -0.00251375
O  6.39569  -3.97033   -4.2031    0.0123188 -0.104177    0.0999693 
C  4.81295  -1.06287   -3.86097   0.392323  -0.200658   -0.45519   
C  3.85385  -0.38479   -3.13994   0.0661488 -0.0393537   0.701543  
C  0.706187  0.236864   1.75111  -1.30885    0.032923   -0.118537  
C -0.268762  0.818152   2.53684  -0.0563471 -0.107642   -0.610147  
H -4.00883   0.590811   2.4303   -0.0767342 -0.709155    0.128559  
H -4.18412   2.10936    1.628    -0.27946    0.246853   -0.00516773
H -4.41055   2.02304    3.39743   0.33822   -0.0751331  -0.318609  
H -2.63016   2.16499    4.77724   0.259863   0.0395683  -0.130321  
H -0.962647  2.36168    4.11952  -0.782899   0.367085    0.111319  
H -2.17861   3.62412    3.87201  -0.124163   0.146981   -0.0311987 
H -2.59236   1.37059    0.098811  0.362972  -0.214761    0.161638  
H -0.859923  0.290633  -1.25965   0.034599  -0.0231161   0.186511  
H  1.89613  -1.58896    0.204019  0.290582   0.133632   -0.0381084 
H  2.4001    0.994489  -1.43115  -0.442382  -0.327976    0.0322848 
H  4.12432  -2.09433   -0.219818 -0.0534208 -0.0196957   0.172845  
H  5.86431  -3.24138   -1.53689   0.15948   -0.292528    0.377314  
H  4.96113  -0.813702  -4.91361   0.0994498 -0.0869232   0.363057  
H  3.28594   0.432859  -3.56519   0.134627  -0.157604   -0.163693  
H  1.59663  -0.12791    2.20958   0.44812   -0.0595826   0.22019   
H -0.125219  0.911108   3.59907   0.223922  -0.141533   -0.0221299 
36
Energy=-233.123028909 Properties=species:S:1:pos:R:3:forces:R:3
C -0.356331 -5.42627   0.552611 -0.252044   -0.240122   -0.33172  
N -1.15685  -4.27464   0.223159  0.595886    0.115041   -0.165643 
C -2.55376  -4.37297   0.509625 -0.500045    0.111748    0.637853 
C -0.580814 -3.02384   0.068695  0.345466   -0.156569   -0.16577  
C  0.636368 -2.87105  -0.656327 -1.04443    -1.10094     0.257201 
C  1.17002  -1.64043  -0.866382  0.476373    0.646158   -0.148744 
C  0.547654 -0.484458 -0.38476   0.658873   -0.803043    1.50215  
C  1.24905   0.797322 -0.270301 -0.282591    0.666325   -1.14712  
C  2.47565   1.19589   0.105222 -1.05762    -1.15784     1.21306  
C  2.94468   2.57751   0.140321  0.560916    0.880773   -0.814003 
C  3.15442   3.48584   1.20743  -0.664106   -1.2468     -0.623106 
C  3.63619   4.74313   0.971732  0.39797     0.23851    -0.383785 
C  4.02908   5.13837  -0.306928 -0.420532   -1.12856    -0.22825  
N  4.55164   6.44271  -0.504624  0.00838903 -0.0123732  -0.546451 
O  4.79156   6.78145  -1.65017   0.0406826   0.053957    0.188836 
O  4.71414   7.1372    0.473948  0.101801    0.253348    0.129593 
C  3.88183   4.22601  -1.3645    0.367445    0.413684   -0.433848 
C  3.34617   2.97465  -1.14842  -0.114349    0.510711    0.436406 
C -0.655807 -0.63362   0.336708  0.740283   -0.303946   -0.390757 
C -1.20145  -1.87741   0.583776  0.340726    0.00600634 -0.595808 
H  0.691905 -5.19127   0.532833  0.390825    0.259813    0.208478 
H -0.503754 -6.18722  -0.214747 -0.143018   -0.326372    0.0155224
H -0.618683 -5.84501   1.53433   0.0229886   0.137612   -0.138539 
H -2.88024  -5.42167   0.605932  0.32224     0.439928   -0.0367602
H -2.77651  -3.83082   1.44874  -0.269179   -0.452864   -0.0890915
H -3.14311  -3.90644  -0.281426  0.0378995   0.0215453  -0.0817938
H  1.11885  -3.76189  -1.06341  -0.171515    0.340016    0.120925 
H  2.08801  -1.5416   -1.443    -0.125647   -0.00135755  0.211104 
H  0.541604  1.48954  -0.719116  0.326194    0.941655    0.408658 
H  3.1957    0.496733  0.534727 -0.289828   -0.0917829  -0.0747508
H  2.86876   3.20901   2.20419  -0.0491144  -0.145708    0.204192 
H  3.78441   5.45367   1.75575  -0.0647714   0.17374     0.435123 
H  4.23022   4.48916  -2.36523  -0.152241    0.109262    0.353075 
H  3.19907   2.26539  -1.95293   0.144287    0.241536   -0.0277718
H -1.11012   0.229784  0.765977 -0.213289    0.440396    0.182432 
H -2.08225  -1.97167   1.19442  -0.0649187   0.166519   -0.080893 
36
Energy=-233.000204459 Properties=species:S:1:pos:R:3:forces:R:3
C -3.11149  -1.82806    3.37727   -1.10325   -0.926703   0.103    
N -2.60426  -0.541067   3.04919   -0.651279   0.216453   1.85995  
C -3.57539   0.502821   3.21611   -0.151568   1.1233    -1.55161  
C -1.58209  -0.445889   2.14664    0.867849  -0.284366  -1.17246  
C -0.354663  0.202349   2.41824   -2.3643    -0.100599   0.146346 
C  0.616658  0.31848    1.49742    0.388994  -0.741096  -1.42916  
C  0.517077 -0.350464   0.255848   0.11114    0.267637  -0.452966 
C  1.56486  -0.239758  -0.775936  -0.514661  -0.0429251  0.949276 
C  2.69552   0.490853  -0.647403  -0.955969  -0.0753699 -0.397844 
C  3.71148   0.678422  -1.63325   -0.351844  -1.18851   -0.702312 
C  3.79197  -0.163788  -2.75159    0.898232  -0.148945  -0.528716 
C  4.94363  -0.124805  -3.54124   -1.8327    -1.61601   -1.16376  
C  5.9369    0.759058  -3.29922    0.230986   1.3867     0.98877  
N  7.12453   0.732009  -4.04415    1.03523    1.18102   -0.0129984
O  7.16873   0.0875776 -5.07448    0.155419  -0.0598529  0.201042 
O  8.03963   1.44095   -3.60891   -0.373077  -0.785307  -0.619044 
C  5.76379   1.72604   -2.28968    1.42419    0.093326   0.137382 
C  4.70166   1.63673   -1.45069   -0.35682    0.210684   0.418436 
C -0.67178  -1.09356    0.0078504  1.61424    1.09556    0.0842109
C -1.6982   -1.10083    0.908997   0.457921  -0.822009   0.353969 
H -2.76925  -2.58784    2.68759   -0.0968545 -0.194229  -0.305988 
H -4.23032  -1.87517    3.47187    0.796017   0.223299  -0.496937 
H -2.75789  -2.1439     4.3394     0.398397  -0.107934   0.877656 
H -4.40182   0.256843   2.51865   -0.402219   0.0145533  0.50735  
H -4.00737   0.74051    4.22567    0.922833  -0.446166  -0.828248 
H -3.13922   1.38127    2.69239   -0.16718    0.0558853  0.980427 
H -0.271367  0.69599    3.34247    0.107409   0.480064   1.01949  
H  1.46608   0.885301   1.77737    0.744044   0.249895  -0.0559529
H  1.36969  -0.801326  -1.67456    0.0011142 -0.0467566 -0.0769994
H  2.82457   1.08809    0.218247   0.0850342  0.330678   0.727619 
H  3.03178  -0.902167  -2.97595    0.145707   0.187743   0.109614 
H  5.07387  -0.774214  -4.43574   -0.256114   0.2733     0.866244 
H  6.57815   2.43593   -2.0925    -0.470534  -0.265908  -0.24011  
H  4.55663   2.28025   -0.601287   0.300618   0.349872   0.0387938
H -0.746269 -1.58659   -0.935012  -0.143813  -0.324251  -0.359957 
H -2.47706  -1.82063    0.708369  -0.493203   0.436964   0.0254816
36
Energy=-230.893617529 Properties=species:S:1:pos:R:3:forces:R:3
C -1.54216      4.82781   0.865396  -1.15555    -0.196453   -0.0320825  
N -0.162354     4.60025   1.1233     0.123586    1.4018      0.151291   
C  0.682959     5.68876   0.685968   0.140862    1.45309     2.25451    
C  0.343707     3.33199   1.06079    0.159597   -2.16877    -0.515165   
C  1.03377      2.71014   2.1274    -0.797573    1.96266    -1.5922     
C  1.55842      1.47775   2.02333    0.351265   -2.51283    -1.33224    
C  1.30037      0.677724  0.886553  -0.455444   -1.04158    -3.47668    
C  1.86679     -0.613413  0.15403   -0.426224    0.473558    3.60286    
C  1.29021     -1.6148   -0.548445   2.54256     1.1412     -1.33994    
C  2.14683     -2.78029  -1.11679   -2.42633     0.808623    1.08514    
C  1.97742     -3.49378  -2.31207   -0.397041   -0.00292871  0.339139   
C  2.20156     -4.8726   -2.30969   -0.239045    0.443346   -2.25258    
C  2.65446     -5.51309  -1.20923    1.33586     0.876147    1.67674    
N  2.84185     -6.90341  -1.19074   -1.10559    -1.62114     0.117126   
O  3.90272     -7.39353  -0.854362  -0.421535    0.377677   -0.14932    
O  1.81967     -7.54181  -1.46829    1.08375     0.202709    0.000794103
C  3.00041     -4.75947  -0.070561   0.252385   -1.35085     0.59291    
C  2.69311     -3.43918  -0.0215344  0.47611     0.224072    0.0489835  
C  0.518868     1.25465  -0.154345   0.674689    0.0548105   1.40905    
C  0.0954107    2.55115  -0.0806283 -0.930673   -0.183596    0.431774   
H -1.70433      5.27753  -0.104907  -0.170963    0.478435   -0.331913   
H -2.08909      5.41353   1.65326    0.868727   -0.0969692  -0.452627   
H -2.06478      3.89177   0.830739  -0.317371   -0.743063    0.0810953  
H  1.35113      5.81276   1.5624     0.629647    0.091641   -0.646129   
H  1.29556      5.75642  -0.253427  -1.05342    -0.662756    0.56932    
H -0.000273166  6.55162   0.843712   0.640061   -0.0458973  -0.876664   
H  1.22302      3.29724   2.97847    0.141739    0.532963    0.937157   
H  2.11872      1.13252   2.85283    0.472018   -0.648626    0.500037   
H  2.80631     -0.763665  0.659696   0.710439   -0.333587   -0.57997    
H  0.332855    -1.45737  -0.974347  -0.672288   -0.263374   -0.316089   
H  1.59785     -3.02971  -3.21429    0.00282011  0.0339351   0.202116   
H  2.07496     -5.49746  -3.22202   -0.151119    0.762555    0.603056   
H  3.35983     -5.28684   0.823151  -0.0236621   0.24176    -0.49376    
H  2.83987     -2.82443   0.848621   0.110409   -0.370329    0.330365   
H  0.337148     0.650591 -1.01441   -0.256125    0.0617947  -0.360402   
H -0.624043     2.84007  -0.831562   0.283434    0.619981   -0.185706   
36
Energy=-232.374657993 Properties=species:S:1:pos:R:3:forces:R:3
C  6.84034   -0.740772    0.539675   1.04808   -0.790586    0.157183  
N  5.91044   -0.00133429  1.32057   -0.265724   0.750734    0.677168  
C  6.23043    0.161008    2.7203     2.50897    0.750635    0.2048    
C  4.58149   -0.0697734   1.00802   -1.76573   -0.841353   -1.01813   
C  3.78103    1.06415     0.735919   1.77855   -1.19162     1.27684   
C  2.46677    0.970678    0.473527  -1.31511   -1.26819    -0.593842  
C  1.85464   -0.291444    0.296777  -0.237905  -0.576861    0.0180088 
C  0.433134  -0.501976   -0.0486856  0.155588   1.03709     0.196873  
C -0.354114   0.49342    -0.515715   0.318758   0.920414    0.241506  
C -1.75861    0.631651   -0.817048  -0.148821  -2.71848     0.903644  
C -2.54869   -0.355731   -0.21096   -1.41333   -0.399645   -0.612699  
C -3.85252   -0.55095    -0.672799   0.110309  -1.56282     2.17942   
C -4.3904     0.24098    -1.62669    0.519007   2.29298    -1.22897   
N -5.67606    0.0389613  -2.15176   -0.958884  -1.48414     0.540178  
O -5.97433    0.468135   -3.24978    0.0601443  0.13446     0.414347  
O -6.39575   -0.681765   -1.45031   -0.0371227  0.637107   -0.777232  
C -3.65466    1.34706    -2.09515   -0.641222  -0.116237   -1.10333   
C -2.35489    1.48932    -1.73412    1.09121    0.44708     0.288939  
C  2.67316   -1.44388     0.467028  -1.24878    1.45505     0.0482493 
C  3.97898   -1.32933     0.850897   0.105571   0.0583485  -0.962487  
H  6.37387   -1.58061     0.0425646 -0.0201258 -0.484189   -0.00818635
H  7.74954   -1.08754     1.10187   -0.984758   0.124292   -0.166057  
H  7.24087   -0.135492   -0.250078   0.190643   0.727001   -0.557831  
H  6.92294    1.02479     2.6551    -0.261536   0.315797    0.929122  
H  5.50638    0.335422    3.56152    0.2798    -0.507685   -1.52817   
H  6.96088   -0.65459     2.91381   -0.817019  -0.00691445  0.817588  
H  4.23191    2.00566     0.858784   0.495078   1.00105     0.0734665 
H  1.94355    1.88372     0.356132  -0.664084   0.471291   -0.194025  
H  0.0287353 -1.48236     0.141782   0.0889922 -0.166699   -0.195466  
H  0.0568557  1.46391    -0.625001   1.12567    0.728092   -0.267421  
H -2.1574    -1.02802     0.54293   -0.0108994  0.238901   -0.162493  
H -4.52692   -1.32418    -0.241395   0.766536   0.414227   -0.319159  
H -4.09409    1.98165    -2.87632    0.149374  -0.235962    0.510452  
H -1.70673    2.25239    -2.12685   -0.143935   0.317413   -0.298676  
H  2.20331   -2.39345     0.343813  -0.0634825 -0.491535   -0.105581  
H  4.55467   -2.24028     0.789643   0.206191   0.0209638   0.621953  
36
Energy=-232.751010347 Properties=species:S:1:pos:R:3:forces:R:3
C  3.50333    3.21049  -4.07931   -0.956024   0.243148   -0.761294  
N  3.90463    2.99269  -2.73247    0.450934   2.27411    -0.367952  
C  5.29451    3.28147  -2.51892    0.914363  -1.41014     0.736169  
C  3.22476    2.10004  -1.95181   -0.931554  -1.21382     0.453358  
C  2.63495    2.43474  -0.710574   1.85495    0.115586   -1.6837    
C  2.00929    1.52659   0.056687  -1.00935   -1.90747    -0.040398  
C  1.77009    0.218601 -0.423783   0.124363  -0.792426   -0.645809  
C  1.02716   -0.872826  0.254754   0.220318   1.69126     0.446623  
C  0.0641345 -0.608019  1.16643    1.39275   -1.09881    -1.15813   
C -0.567216  -1.646     1.92962   -0.597586  -0.440783   -0.335155  
C -0.923304  -2.91957   1.46305   -0.421789  -0.102601    0.25258   
C -1.78794   -3.70054   2.23368    0.750059  -1.57846    -1.73794   
C -2.21789   -3.29081   3.44761    0.531283   1.94076     1.60135   
N -3.13447   -4.0188    4.2217    -0.628055  -1.82196    -0.413337  
O -4.00978   -3.44589   4.84171    0.528474  -0.0782625   0.0345126 
O -3.02424   -5.24607   4.11643   -0.358393   0.836903    0.437747  
C -1.70605   -2.0954    3.9891    -1.25603    0.117748    0.776369  
C -0.949427  -1.27838   3.2145     0.171723   0.310245    0.0543992 
C  2.26974   -0.103505 -1.71749   -0.321665   0.366534    1.82092   
C  3.00685    0.79762  -2.43183   -0.792709   0.327316   -0.440039  
H  4.32321    3.09346  -4.77511    0.39899    0.249773   -0.187911  
H  2.97487    4.1832   -4.27299    0.690808  -0.383302    0.413191  
H  2.78583    2.46601  -4.36468   -0.616044  -0.484952   -0.183764  
H  5.84198    2.64322  -3.24201    0.297205   0.538747   -0.209864  
H  5.68755    4.33177  -2.58746   -0.876036  -0.897755    0.204725  
H  5.55484    2.7619   -1.57104    0.0577681  0.999587   -0.0465357 
H  2.80315    3.40787  -0.350645   0.137594   1.04842     0.372373  
H  1.66667    1.86286   1.00046   -0.43938   -0.0934926   0.763678  
H  1.35365   -1.88371   0.0744715 -0.0809111  0.00348481 -0.202778  
H -0.184202   0.401397  1.37163   -0.230068   0.586593    0.25028   
H -0.620741  -3.28461   0.489074  -0.0301688  0.192214    0.136285  
H -2.11668   -4.71506   1.91507    0.264153   0.915068   -0.0643355 
H -2.06588   -1.76384   4.97226    0.278627  -0.272635   -0.400156  
H -0.605439  -0.308944  3.52835   -0.095099   0.0796665   0.436511  
H  2.09636   -1.09514  -2.06994   -0.0719835 -0.361502   -0.319206  
H  3.19443    0.522606 -3.45856    0.648489   0.101209    0.00723431
36
Energy=-232.098524123 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00769  -0.30162      0.31201    0.374492   0.163172   1.54198  
N  6.04084   0.217366    -0.592231   2.51905   -0.734251  -0.221958 
C  6.52306   1.4026      -1.24892   -1.95161    1.10436   -1.68238  
C  4.71816  -0.000376787 -0.324658  -1.61831   -0.0938069  0.850196 
C  3.83038  -0.633899    -1.22525    2.13718    1.3594     0.597567 
C  2.52475  -0.796398    -0.953608  -1.07844    0.12156    1.46699  
C  2.00976  -0.482979     0.325237  -0.420043   1.88874   -1.33143  
C  0.516973 -0.400297     0.495967   0.221457  -0.748077   0.586293 
C -0.496024  0.21593     -0.154254   1.528      0.629087  -0.28396  
C -1.9207    0.247838     0.0363466  0.231102  -1.67943    2.14031  
C -2.35604  -0.307485     1.24819   -1.36993   -0.488982   0.0798551
C -3.71053  -0.613928     1.39931    0.898229  -0.401169   2.42301  
C -4.6146   -0.311988     0.441257  -0.0324488  1.3772    -2.24157  
N -5.97156  -0.65791      0.532666  -0.811405  -0.853421   1.57306  
O -6.60246  -0.955458    -0.463439   0.207675   0.416772   0.235024 
O -6.39717  -0.728787     1.69166   -0.171319   0.0419707 -1.00972  
C -4.19741   0.414603    -0.691085  -1.02052   -0.662501  -0.629881 
C -2.87438   0.62839     -0.900579   1.11188    0.434789  -0.301929 
C  2.91599   0.0616553    1.27875   -1.78946   -0.775314  -1.14092  
C  4.21275   0.330055     0.94403    0.300257  -1.07874    0.219031 
H  6.902    -1.36503      0.47943   -0.410255  -0.251027   0.206409 
H  7.04113   0.237942     1.29725   -0.150653  -0.416903  -0.269501 
H  7.99699  -0.177684    -0.0834984  0.476583   0.115383  -0.515463 
H  5.78922   2.20467     -1.02959    0.549769   0.315031   0.291429 
H  7.56135   1.80932     -1.11158   -1.16017   -1.08383    0.0808365
H  6.25818   1.18614     -2.30684    1.00814    0.496503  -0.123433 
H  4.20874  -0.875861    -2.17558    0.421888  -0.335602  -0.990288 
H  1.93183  -1.2162      -1.72393   -0.791877  -0.290905  -0.295654 
H  0.319618 -1.07084      1.31597   -0.733508  -0.141926   0.379382 
H -0.265991  0.923446    -0.908711   0.85687    0.397871  -1.02432  
H -1.66829  -0.58536      2.03763   -0.107418   0.136161  -0.240054 
H -4.11795  -1.06518      2.33162    0.567343   0.181371  -0.703056 
H -4.93529   0.649406    -1.46981    0.336436   0.013386   0.468536 
H -2.47771   1.08974     -1.7874    -0.271891   0.169344  -0.330652 
H  2.51934   0.306898     2.23799   -0.0668564  0.154779   0.485869 
H  4.85612   0.580701     1.77363    0.209768   0.519008  -0.289609 
36
Energy=-230.692656233 Properties=species:S:1:pos:R:3:forces:R:3
C -2.95714    -0.898748   3.6093    -0.467203   1.2994     0.34993   
N -1.61424    -1.29945    3.84949    0.465725  -0.705852   0.00244171
C -1.11912    -1.15791    5.20004   -1.87149   -1.12069    1.58316   
C -0.698612   -1.13738    2.84757    0.970894   0.7779    -2.02765   
C  0.0848753  -2.19208    2.32382   -1.29261    1.44748    1.86932   
C  1.00853    -1.99602    1.36815    1.29399    1.64136   -2.0835    
C  1.12493    -0.742886   0.723944  -0.281668   2.98262   -0.608044  
C  2.06425     0.0407282 -0.263399   0.359394  -2.76601   -1.02067   
C  1.78607     0.523444  -1.49559   -0.604289   1.50402    0.434706  
C  2.44486     1.21569   -2.70163    1.36757   -2.80562    1.68553   
C  2.56481     0.275906  -3.7355     0.651777   0.185065  -0.573351  
C  3.65352     0.368914  -4.60581   -1.31316   -1.68884   -1.1628    
C  4.53969     1.38588   -4.52293   -0.038508   1.73556    1.39346   
N  5.68962     1.44583   -5.32381    0.656167   0.581346  -1.86941   
O  6.49628     0.537473  -5.26915   -0.250039   0.335751   0.0413292 
O  5.7457      2.40058   -6.10787    0.266133  -0.852934   0.947906  
C  4.30582     2.42627   -3.60257    1.24836    0.32682   -0.595119  
C  3.31504     2.29951   -2.68481   -0.960159   0.0345481  0.886483  
C  0.26951     0.303531   1.17154    0.687788  -1.49756   -0.0197652 
C -0.579368    0.116648   2.22517   -0.813932  -0.3039    -0.48859   
H -3.29989    -1.15489    2.61584    0.346743   0.0880446 -0.323979  
H -3.14788     0.190541   3.80933    0.143942  -0.330962  -0.344914  
H -3.62822    -1.40463    4.27582   -0.254372  -0.568689   0.59508   
H -1.38877    -2.15433    5.60548    0.78108    0.0178085  0.640783  
H -0.0710939  -0.905605   5.51673   -1.14427    0.0253502 -1.16716   
H -1.90122    -0.535889   5.6875     1.01924    0.413201   0.208539  
H -0.00187444 -3.12825    2.7938    -0.112801  -1.00374    0.401479  
H  1.59223    -2.83692    1.09731    0.625608  -0.456753  -0.542269  
H  3.07652    -0.193118   0.0222647  0.510928   0.451765  -0.083463  
H  0.774134    0.675989  -1.77022   -1.53134   -0.629972   0.262564  
H  1.8921     -0.567674  -3.83174    0.0954265  0.151823   0.163903  
H  3.81162    -0.350966  -5.43983   -0.281607   0.280627   0.882472  
H  5.03417     3.24535   -3.53442   -0.464793  -0.31976   -0.128562  
H  3.14038     3.00705   -1.89391    0.334399   0.302551   0.0920165 
H  0.369802    1.2498     0.689743  -0.212922   0.426045  -0.0755332 
H -1.29824     0.907064   2.37832    0.0699853  0.0421984  0.673693  
36
Energy=-230.943137264 Properties=species:S:1:pos:R:3:forces:R:3
C  6.93858   0.869325  -0.0368113  0.416113   0.418837   1.41452  
N  5.86296   1.14954   -0.923445   2.56841   -0.318947  -0.7891   
C  6.02585   2.4198    -1.57433   -2.17964    0.829124  -0.826286 
C  4.64124   0.596641  -0.658519  -1.49498   -0.471966   0.708284 
C  3.93163  -0.212545  -1.57625    1.70918    1.78221    0.77253  
C  2.71252  -0.707839  -1.30551   -1.51815   -0.495026   1.64157  
C  2.15003  -0.574181  -0.0153011 -1.10605    3.21613    0.293039 
C  0.629222 -0.693472   0.224644   0.763562  -1.29897   -0.0574871
C -0.507085  0.0396325  0.231791  -0.278204  -1.14344   -2.59994  
C -1.96028  -0.502743  -0.0492719  2.26731    1.40158    2.60081  
C -3.0732    0.33878   -0.189738   0.094662   0.0710219  0.383836 
C -4.27473  -0.0277171  0.421309  -0.685241   1.65174   -1.6481   
C -4.40748  -1.20638    1.06901    1.15      -1.39212   -0.449546 
N -5.60087  -1.53252    1.72948   -0.774168  -0.878269   1.81198  
O -6.62872  -1.69371    1.09991    0.443305   0.333103   0.211677 
O -5.48234  -1.69091    2.95026   -0.385392   0.103135  -1.14904  
C -3.3416   -2.12694    1.04358   -0.906337  -0.711679   1.12555  
C -2.13863  -1.74632    0.545585   0.187799  -0.210118  -0.509676 
C  2.90054   0.152076   0.952348  -1.19111   -0.927183  -1.31171  
C  4.08362   0.749485   0.622062   0.755599  -0.991008   0.288131 
H  6.91827  -0.145      0.338387  -0.345349  -0.188033   0.240476 
H  7.01971   1.59136    0.820522  -0.22831   -0.442631  -0.178209 
H  7.88029   0.961948  -0.541879   0.507854   0.107899  -0.635579 
H  5.40184   3.14556   -1.01413    0.571648   0.421695   0.168921 
H  7.03667   2.87362   -1.76035   -0.998377  -1.17861    0.277028 
H  5.40662   2.30339   -2.49042    0.868105   0.362136  -0.23803  
H  4.34771  -0.321724  -2.53531    0.44774   -0.196352  -1.00082  
H  2.23578  -1.23987   -2.08708   -0.72483   -0.448798  -0.352983 
H  0.61002  -1.7438     0.46427   -0.999237  -0.705507  -0.270882 
H -0.444941  1.08363    0.0617888  0.106901   0.861192  -0.128481 
H -3.01216   1.30176   -0.682056   0.154033  -0.103174   0.141764 
H -5.19112   0.600639   0.356252   0.96098   -0.19618   -0.0113194
H -3.45284  -3.07933    1.57893   -0.0131043  0.39913   -0.35827  
H -1.25692  -2.36113    0.580617  -0.186114  -0.365574   0.250546 
H  2.46604   0.259532   1.92048   -0.0921608  0.128576   0.458124 
H  4.65253   1.12885    1.45717    0.133553   0.576072  -0.273311 
36
Energy=-231.202597037 Properties=species:S:1:pos:R:3:forces:R:3
C  4.46527    4.4828     0.290435  -0.376032   1.1201    -0.563125 
N  4.8779     3.24173   -0.267129   1.54512   -0.239038   0.790505 
C  5.83083    3.29838   -1.34281   -0.320457   1.5329    -0.998153 
C  4.01685    2.18179   -0.207117  -1.60405   -1.13809    0.201031 
C  4.34658    0.936333   0.376557   0.388712   2.23627   -1.43034  
C  3.49512   -0.102819   0.383325  -2.69453   -1.14962   -0.350614 
C  2.15986    0.0560723 -0.0533859 -2.1796     1.27644   -1.19095  
C  0.873904  -0.783621  -0.322579   1.28465   -1.86088    2.29519  
C -0.20863   -0.875587   0.482623   0.19316    1.49719    0.151076 
C -1.38681   -1.73354    0.739166   1.89001   -1.98332   -2.05102  
C -0.938061  -3.04397    0.957988  -0.891183  -1.07404   -0.265415 
C -1.82722   -4.102      0.754629   1.79495   -1.29653    1.26564  
C -3.12225   -3.88529    0.434793  -1.40105    2.1355    -0.178106 
N -4.0269    -4.92132    0.156613   0.0878641 -2.08975    0.385404 
O -4.68928   -4.89841   -0.862962   0.0266684  0.257959   0.544584 
O -3.993     -5.8594     0.961776  -0.345678   0.67592   -0.820263 
C -3.60876   -2.56378    0.401537  -0.929273  -0.6802    -0.777139 
C -2.73943   -1.52668    0.494659   0.848057   1.23208    0.268189 
C  1.78299    1.33617   -0.549762   1.01817   -1.25675    0.583244 
C  2.69661    2.34563   -0.659132  -0.069582   0.506246   0.851075 
H  3.66556    4.36845    1.00976   -0.320641  -0.240887  -0.114941 
H  4.18177    5.25503   -0.47523   -0.211616  -0.517878   0.285653 
H  5.26754    4.94177    0.834684   0.807174   0.171888   0.397062 
H  5.99197    4.38963   -1.45749    0.686192  -0.430246   0.0329579
H  6.82876    2.78497   -1.2892    -1.24124    0.153704   0.279584 
H  5.26452    3.09025   -2.27672    0.692845  -0.65695    0.0844614
H  5.33597    0.813786   0.709609   0.990133  -0.153069   0.420944 
H  3.86502   -1.01258    0.779166  -0.096896  -0.887659   0.304983 
H  1.09578   -1.55666   -1.03963   -0.34084   -0.171386  -0.368899 
H -0.359736  -0.135169   1.22535    0.72728    1.411      0.764624 
H  0.0942404 -3.27004    1.19605   -0.175039   0.181375  -0.115383 
H -1.53077   -5.16475    0.90123    0.0648568  0.895885  -0.237878 
H -4.65995   -2.39412    0.132745   0.501811  -0.0663994  0.273102 
H -3.02584   -0.4962     0.381891  -0.433384   0.114257  -0.126951 
H  0.777708   1.4469    -0.888517  -0.370682   0.30101   -0.114446 
H  2.28064    3.31567   -0.884923   0.454126   0.192957  -0.475692 
36
Energy=-231.746571969 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72118  -0.467138   -1.67525   -0.109897  -1.62146   -0.623838 
N  5.88896   0.581479   -1.19499    2.15722    0.746204  -2.09195  
C  6.67554   1.61995    -0.589764  -1.51587    1.51774    1.54409  
C  4.59764   0.315729   -0.833928  -1.25051   -0.734481   0.631103 
C  3.47642   0.969933   -1.39557    2.34749   -0.0224259  0.799561 
C  2.22011   0.719384   -0.99089   -0.747858  -1.25614    0.892604 
C  1.9495   -0.336709   -0.0907004 -0.05981    0.865977   0.540946 
C  0.573917 -0.564952    0.394715  -0.681734   0.0699362 -0.207228 
C -0.486238  0.260376    0.241117   0.0840281  0.551314  -1.50223  
C -1.97583   0.325661    0.397068   1.38127   -2.29855    2.63674  
C -2.25515   0.346112    1.77113   -1.30515   -0.425662   0.524928 
C -3.49215  -0.129245    2.213      0.999527   1.2946     2.14072  
C -4.44769  -0.527213    1.34413   -0.139035   0.288517  -1.71839  
N -5.65368  -1.07533     1.80386   -1.36146   -0.716149  -0.839544 
O -6.10473  -0.72406     2.87716    0.224365  -0.260749  -0.158803 
O -6.20759  -1.85597     1.02078    0.221336   0.556877   0.939184 
C -4.22759  -0.367634   -0.0379943 -1.10449   -0.925431   0.0363586
C -2.99865  -0.00586312 -0.483889   1.28913    0.506211  -0.590572 
C  3.06236  -1.07297     0.40583   -1.89099    0.962029  -0.443691 
C  4.34093  -0.725246    0.0741856 -0.0833205 -0.558931  -0.836881 
H  7.77272  -0.215995   -1.64018    0.0185747  0.293478  -0.266167 
H  6.4563   -0.857565   -2.69522    0.0944769  0.704985   0.525928 
H  6.61642  -1.32249    -1.03658    0.120129  -0.982713   0.470618 
H  6.64927   1.44052     0.504339   0.708722  -0.061606   0.0657365
H  7.735     1.82723    -0.901048  -1.48196   -0.483249  -0.176636 
H  6.00394   2.50371    -0.654055   0.885354   0.283851  -0.289502 
H  3.67037   1.75169    -2.07089    0.210768   0.794949  -0.787032 
H  1.45838   1.31493    -1.42249   -0.801171   0.16826   -0.177925 
H  0.464091 -1.51986     0.881604  -0.29702   -0.242809   0.0489933
H -0.331589  1.22146    -0.177329   1.1727     1.01144   -0.741285 
H -1.5161    0.637175    2.50768   -0.0254893 -0.0961327 -0.242372 
H -3.77143  -0.149334    3.29023    0.520224  -0.0888954 -0.75922  
H -5.00461  -0.70078    -0.7389     0.338377   0.314549   0.365833 
H -2.73203   0.0424735  -1.52466   -0.295456  -0.153929  -0.319813 
H  2.8531   -1.861       1.09346    0.0394991 -0.428803   0.288178 
H  5.09767  -1.43903     0.362026   0.338013   0.4272     0.321542 
36
Energy=-231.325019591 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91156   0.588142   0.291374   0.784431   0.386347  0.565862 
N  6.04746   0.124269  -0.738084   0.499473  -0.354944 -0.921702 
C  6.30219   0.6843    -2.04656    2.40826   -0.749923 -0.766185 
C  4.74755  -0.178244  -0.442777  -1.8719    -0.113081  1.26025  
C  4.15377  -1.43293   -0.714371   1.65139    1.94672  -0.22384  
C  2.86114  -1.68874   -0.452611  -2.1826     0.59951   1.2037   
C  2.07217  -0.758257   0.261977  -1.561      3.57985  -1.47931  
C  0.502822 -0.562831   0.235586   2.02454   -2.24839   0.808542 
C -0.473662  0.36986    0.163105   2.54944   -2.5189   -0.365491 
C -1.84864  -0.0395501  0.384683  -0.564431   0.326141 -0.595572 
C -2.6423   -0.969915  -0.301617  -0.060986   0.263743 -0.050401 
C -4.02884  -0.920608  -0.138995   0.516446  -2.07672  -1.24578  
C -4.60907  -0.0561109  0.722607   0.706174   0.951707  1.23949  
N -6.00492   0.0392605  0.815729  -1.00307    0.92803   1.0675   
O -6.69501  -0.90135    0.472468   0.105854   0.308413 -0.119052 
O -6.42955   1.0883     1.31436   -0.0295061 -0.98462  -0.575564 
C -3.79258   0.744369   1.54526   -1.2945     0.946656  0.159705 
C -2.4542    0.782587   1.32784    0.086781   0.063732  0.168866 
C  2.68754   0.470812   0.63317   -0.418618  -1.4189   -0.644614 
C  3.96719   0.76028    0.253213   0.454235  -0.474547  1.12087  
H  6.62012   1.56621    0.649816   0.252577   0.795199  0.119668 
H  8.00509   0.587322   0.032313  -1.0795     0.047109 -0.27832  
H  6.84915  -0.0538785  1.14835   -0.248229  -0.640614  0.446658 
H  6.79746  -0.179357  -2.53519   -0.404922   0.274875 -0.912749 
H  5.55785   1.13072   -2.75999    0.319939  -0.370361  1.44803  
H  7.18793   1.3285    -1.85504   -0.870015   0.444941 -0.645573 
H  4.73723  -2.13198   -1.23946    0.606713  -0.780075 -0.474097 
H  2.49591  -2.63358   -0.760939  -0.679145  -0.63735  -0.130152 
H  0.27793  -1.57615    0.524688  -1.42087   -0.401862 -0.182234 
H -0.209853  1.37272   -0.0545293 -0.199771   0.754874 -0.0434725
H -2.22669  -1.66887   -1.01727    0.09486    0.186647  0.124873 
H -4.71462  -1.6236    -0.662761   0.764593   0.568396  0.144648 
H -4.27037   1.45074    2.2372     0.185587  -0.490199 -0.226339 
H -1.78329   1.44013    1.85144   -0.23562    0.236793  0.332081 
H  2.08414   1.1736     1.16195   -0.119965   0.375479  0.230276 
H  4.39617   1.63326    0.721051   0.233357   0.275331 -0.560578 
36
Energy=-234.034949407 Properties=species:S:1:pos:R:3:forces:R:3
C  3.73865   2.00084   -4.69336   0.214564     0.178559    0.142282 
N  4.33129   1.44364   -3.50566   0.18107      0.284185   -0.354507 
C  5.76203   1.34995   -3.42119   0.205517    -0.368956   -0.107537 
C  3.53461   0.996974  -2.50392  -0.446663    -0.429349    0.670102 
C  2.31989   1.64021   -2.18173  -0.000785615 -0.483303    0.415446 
C  1.50114   1.16029   -1.17854   0.335381    -0.0372011  -0.113624 
C  1.85437   0.0241886 -0.432932 -0.345022     0.150309    0.100605 
C  1.05634  -0.500085   0.651275 -0.255322     0.0731881  -0.211039 
C -0.21503  -0.143075   0.948992  0.185391     0.14173     0.165927 
C -0.980729 -0.648599   2.06693   0.137949    -0.301874   -0.104998 
C -0.521922 -1.68753    2.90681  -0.215809     0.354476   -0.040223 
C -1.28965  -2.12994    3.95555   0.00719173   0.0520912  -0.112437 
C -2.5529   -1.58755    4.18287   0.075704     0.0269624  -0.0743681
N -3.34599  -2.04951    5.26717   0.236313    -0.237717    0.38783  
O -2.91646  -2.96314    5.95802  -0.0744722    0.207738   -0.276238 
O -4.40216  -1.48652    5.46852  -0.306839     0.0431078   0.0588168
C -3.04016  -0.58594    3.35388  -0.107842     0.427299   -0.381072 
C -2.25593  -0.120488   2.31565  -0.0553514   -0.36637     0.232908 
C  3.05258  -0.608099  -0.762815  0.392029    -0.141423    0.0685919
C  3.88412  -0.147739  -1.75574  -0.313584     0.151774   -0.0851561
H  4.07832   1.41972   -5.54539   0.106715    -0.0162147  -0.32982  
H  4.00051   3.05764   -4.85402  -0.00828121  -0.178175    0.0881408
H  2.66207   1.89823   -4.617    -0.0642885    0.0732764  -0.134901 
H  6.01363   0.986268  -2.42745   0.118469    -0.038086   -0.0304176
H  6.21938   0.661923  -4.17314  -0.383559     0.452577    0.314137 
H  6.20992   2.34329   -3.51317   0.00117514   0.00164028 -0.250789 
H  2.03092   2.5455    -2.67699  -0.0058021    0.17615    -0.213389 
H  0.59728   1.6962    -0.937413 -0.00315715   0.0319723  -0.0297066
H  1.5444   -1.27369    1.23523  -0.0571789    0.11084    -0.0678548
H -0.714141  0.628153   0.360131  0.150714    -0.267144    0.149717 
H  0.441379 -2.13552    2.74388   0.0787608   -0.0143071  -0.0271302
H -0.93517  -2.89665    4.61555   0.0710794   -0.224984    0.145715 
H -4.02953  -0.16219    3.50975   0.233226    -0.197416    0.0857661
H -2.64467   0.633118   1.65882  -0.0608373    0.232797   -0.0979754
H  3.34205  -1.49708   -0.216777 -0.0241067    0.00648857 -0.0156447
H  4.76717  -0.718246  -2.00589  -0.00234802   0.125359    0.0328421
36
Energy=-233.153396411 Properties=species:S:1:pos:R:3:forces:R:3
C -2.07746   0.549872  -4.85841  -0.0636753 -0.487083   -0.109739  
N -2.23883   0.133297  -3.48957  -0.532813   0.434325   -0.236242  
C -3.53865  -0.260693  -3.02243  -0.295579   0.330731    0.210332  
C -1.16954   0.168656  -2.65706   0.776376   0.125014    0.776622  
C  0.128994 -0.155728  -3.10616  -0.140405   0.342171    0.601359  
C  1.21634  -0.088627  -2.2575    0.248117   0.150562    0.696961  
C  1.06751   0.290169  -0.913693 -1.26933   -0.865894    1.33542   
C  1.99123   0.249849   0.231389  1.86403   -0.0250259  -0.840167  
C  2.02542  -0.34758    1.44563  -1.58257   -0.585758    0.181479  
C  3.0487   -0.375411   2.48136   0.666733   1.17596    -0.766157  
C  2.94613  -0.809244   3.82172  -0.24875   -0.0188049  -0.876195  
C  4.01176  -0.689983   4.67914   0.092827   0.0524947  -0.163799  
C  5.19944  -0.100725   4.25036  -0.19437   -0.066646   -0.0617295 
N  6.29897   0.0234958  5.14128   0.12357   -0.297687    0.466134  
O  6.18012  -0.4056     6.28068  -0.0757842  0.169068   -0.360624  
O  7.31564   0.52607    4.7091    0.207495   0.151505   -0.00136607
C  5.31638   0.361383   2.94627   0.0528162  0.155651   -0.587977  
C  4.25388   0.215515   2.07485   0.617156   0.0469694   0.827726  
C -0.217665  0.61502   -0.481118 -0.852719  -0.105677   -0.103743  
C -1.31473   0.553882  -1.30695   0.215908   0.17103    -0.348096  
H -1.50622  -0.222701  -5.36423   0.154655  -0.0237175  -0.551399  
H -1.56232   1.51449   -4.98229  -0.157215  -0.248063    0.291964  
H -3.06112   0.5996    -5.31154  -0.0717034  0.123433   -0.126915  
H -3.45659  -0.482174  -1.96068  -0.149983  -0.00880972 -0.00450536
H -4.32723   0.518769  -3.15864   0.549217  -0.415052   -0.0353094 
H -3.85089  -1.1874    -3.51182  -0.118012   0.0705659  -0.198826  
H  0.29119  -0.509481  -4.1046   -0.0234888  0.0559837  -0.238074  
H  2.18806  -0.375658  -2.62584   0.109766  -0.0429893  -0.00698991
H  2.85996   0.797947  -0.118696  0.570152   0.0038007   0.415225  
H  1.15819  -0.907261   1.79965  -0.25489    0.0601797  -0.455222  
H  2.03605  -1.25186    4.1837   -0.216504  -0.0677524  -0.0437603 
H  3.95151  -1.04487    5.68886  -0.0510654 -0.051508    0.25669   
H  6.23173   0.836035   2.6005   -0.147276  -0.1411      0.242724  
H  4.33531   0.598397   1.07623   0.163487  -0.0396662  -0.0730982 
H -0.360076  0.928051   0.545509  0.0164863 -0.0389084  -0.0556505 
H -2.27356   0.879074  -0.929161  0.0173443 -0.0893019  -0.057049  
36
Energy=-233.045187911 Properties=species:S:1:pos:R:3:forces:R:3
C  6.64712   0.727574   1.53735    0.169303   -0.563489     0.0763423 
N  6.08359   0.0693794  0.387357   0.290114    0.266475    -0.224418  
C  6.92749  -0.385292  -0.68304    0.408078    0.331941    -0.085715  
C  4.7402   -0.0977872  0.316252  -1.38422    -0.196601    -0.181678  
C  3.96866  -0.386199   1.46283   -0.0935676   0.0245008   -0.691282  
C  2.59702  -0.526024   1.38473   -0.57178    -0.0826388   -0.609847  
C  1.92205  -0.401188   0.15987    0.905326    1.03996     -0.16451   
C  0.494803 -0.44064   -0.139111  -1.87275     0.105009     0.95724   
C -0.428504  0.548905  -0.167081   1.91352    -0.0319315   -0.435012  
C -1.86202   0.44015   -0.377123  -1.00643    -0.699339     0.0455686 
C -2.6215    0.8813    -1.4834     0.822308   -0.188601     0.627498  
C -3.97672   0.666742  -1.53185   -0.234107   -0.244453     0.23742   
C -4.63082   0.0455817 -0.469788   0.635333   -0.000692261 -0.145047  
N -6.03322  -0.172772  -0.531335  -0.932308   -0.49721     -0.249116  
O -6.50033  -0.744027  -1.50702    0.476333    0.468122     0.327212  
O -6.69309   0.196257   0.41808    0.0525609  -0.00331871   0.0942293 
C -3.9122   -0.370872   0.642877  -0.101356    0.0216777    0.326272  
C -2.54394  -0.180838   0.679408  -0.326738    0.189838    -0.400802  
C  2.6917   -0.10977   -0.965756   0.25816     0.000488099 -0.177741  
C  4.05785   0.032015  -0.912503   0.0948244  -0.0154735    0.516414  
H  6.78349  -0.0288707  2.30431    0.240485    0.0318786    0.620243  
H  6.0267    1.54081    1.94346    0.0275092  -0.321827    -0.395627  
H  7.62173   1.11392    1.26123    0.136058    0.205148     0.0693427 
H  7.82114   0.233959  -0.651137   0.306899   -0.111194    -0.154073  
H  7.24007  -1.4562    -0.624492  -0.386653    0.57112      0.156447  
H  6.44975  -0.195164  -1.64813    0.154362   -0.282252     0.122021  
H  4.43802  -0.552076   2.41179    0.19299     0.112218     0.176875  
H  2.04378  -0.779226   2.27474   -0.104714    0.0607826    0.0800903 
H  0.178349 -1.47014   -0.271972  -0.446126   -0.0266918   -0.15502   
H -0.115529  1.58679   -0.0425531  0.241444   -0.17698      0.00235551
H -2.14515   1.37839   -2.30874    0.188701    0.0485666   -0.0777542 
H -4.55478   0.971287  -2.38167   -0.106671    0.110795    -0.232122  
H -4.4101   -0.844599   1.48572   -0.00945836  0.120553    -0.263711  
H -1.99412  -0.47716    1.55139    0.142069   -0.164097     0.114369  
H  2.19627   0.0100095 -1.92097   -0.0198473   0.0231917    0.0407238 
H  4.58988   0.320338  -1.80784   -0.0596576  -0.12548      0.0528134 
36
Energy=-233.019935982 Properties=species:S:1:pos:R:3:forces:R:3
C  5.76949   -3.45431   0.992718   0.208483  -0.065889   -0.426429  
N  5.5642    -2.13658   0.449948   0.0932478 -0.172245    0.264547  
C  6.68417   -1.38314  -0.04096    0.166094   0.158356    0.257907  
C  4.31459   -1.61113   0.458329  -1.13713    0.68891     0.10597   
C  3.17338   -2.41242   0.237728   0.134922   0.622031    0.24474   
C  1.90277   -1.87293   0.277035  -0.246839   0.730331   -0.0681848 
C  1.70085   -0.505384  0.522991   1.17416    0.206625   -1.23221   
C  0.467937   0.268359  0.377184  -1.86962   -0.484617   -0.264095  
C -0.178907   0.787065 -0.692869   1.58251   -1.49603     0.753118  
C -1.5034     1.37523  -0.687525  -1.01737    0.809632    0.284895  
C -2.71824    0.684058 -0.483228   1.07486    0.281326    0.0538022 
C -3.91159    1.36206  -0.448426  -0.228456   0.547017   -0.135178  
C -3.94633    2.73963  -0.655167   0.890823  -0.319801   -0.0213057 
N -5.17709    3.44806  -0.614201  -1.46614    0.320288   -0.332878  
O -5.83376    3.52419  -1.64351    0.584595  -0.0899829   0.499056  
O -5.5315     3.90863   0.451284   0.240685  -0.0329163  -0.0923469 
C -2.76952    3.43877  -0.887961   0.0155601  0.216264   -0.0540016 
C -1.56532    2.76095  -0.89455   -0.3687    -0.435017   -0.138705  
C  2.83353    0.276628  0.746203   0.198408   0.108652    0.0267885 
C  4.10763   -0.237813  0.710268   0.0188561 -0.523414    0.172975  
H  5.97331   -4.11602   0.156282   0.105902  -0.60707    -0.0850513 
H  4.91072   -3.84673   1.55815    0.308389   0.461969   -0.234794  
H  6.64625   -3.42887   1.62993    0.175633  -0.104727    0.28012   
H  6.30684   -0.639096 -0.738901   0.008053   0.134529    0.0210067 
H  7.26654   -0.856029  0.75338   -0.27103   -0.402417   -0.33572   
H  7.35018   -2.03691  -0.610869   0.0639537 -0.0505532   0.204021  
H  3.27211   -3.44923  -0.0145278  0.128176  -0.251654    0.0599957 
H  1.05634   -2.50804   0.0708787 -0.106894  -0.020768   -0.0148739 
H -0.0176507  0.271337  1.34768   -0.543163   0.394081    0.00783155
H  0.300639   0.77933  -1.67299    0.039038  -0.0515284   0.224418  
H -2.72221   -0.380872 -0.337973   0.139685  -0.145487    0.0421768 
H -4.83416    0.848536 -0.263362  -0.205046  -0.207298    0.0113716 
H -2.78145    4.51175  -1.06482   -0.0972539 -0.24565     0.0703854 
H -0.660103   3.29736  -1.10265    0.210907   0.125062    0.0601178 
H  2.70745    1.33124   0.956282  -0.0349573 -0.00903356 -0.0541013 
H  4.93994    0.406876  0.954114   0.0296636 -0.0889712  -0.155365  
36
Energy=-233.303502377 Properties=species:S:1:pos:R:3:forces:R:3
C  5.4449    1.45837   3.73163   0.113325    0.175705  -0.303922  
N  4.28208   2.10498   3.18151  -0.00313874  0.36277    0.407811  
C  3.84541   3.36698   3.71193   0.0334362   0.190137   0.489651  
C  3.58582   1.5135    2.17998  -0.640357   -0.527706  -0.735867  
C  4.23235   0.776592  1.16407  -0.703692    0.0343807 -0.00503933
C  3.51183   0.153433  0.164284 -0.676028   -0.0080152 -0.499661  
C  2.11151   0.242667  0.113609 -1.85847     0.302042   0.96033   
C  1.07265  -0.257801 -0.802498  1.47765    -0.604009  -1.29804   
C -0.241713 -0.569828 -0.715555  1.0614      0.782521   0.618067  
C -1.03455  -1.15476  -1.7761   -0.159096   -0.0815333 -0.55586   
C -1.03429  -0.712559 -3.11764   0.232703   -0.303508   0.541279  
C -1.7874   -1.3578   -4.0671   -0.113174   -0.0732394  0.0774002 
C -2.59646  -2.43554  -3.71274   0.134947    0.130188   0.125745  
N -3.37693  -3.09968  -4.69656   0.0560237   0.0131639 -0.592715  
O -3.41406  -2.63192  -5.8263    0.0268369  -0.0524167  0.405729  
O -3.94446  -4.12057  -4.36687  -0.1985     -0.154802   0.0349036 
C -2.63806  -2.87144  -2.39512   0.0280997  -0.129766   0.49146   
C -1.85827  -2.24038  -1.44471  -0.261765    0.262535  -0.344904  
C  1.48149   0.967015  1.1249    0.22605     0.573071   0.996057  
C  2.17773   1.59691   2.12878   0.264883   -0.0774917 -0.00931727
H  5.36975   0.395073  3.52477   0.0314806  -0.144088   0.0995265 
H  5.56807   1.60398   4.81552  -0.26414     0.0977504 -0.384531  
H  6.31152   1.84774   3.20939   0.671413    0.0114886  0.124366  
H  4.55978   3.63975   4.48548   0.0344233   0.241411   0.00311856
H  3.78705   4.20569   2.97631   0.0502347  -0.798952   0.259313  
H  2.87834   3.24658   4.20797  -0.106649    0.264945  -0.0479415 
H  5.30185   0.726553  1.11936   0.233298   -0.0548253  0.143802  
H  4.04086  -0.37277  -0.613891  0.0424338  -0.126996  -0.0775354 
H  1.60052  -0.424846 -1.73583  -0.503104   -0.462515  -0.597906  
H -0.780064 -0.396312  0.217576  0.170288   -0.323707  -0.120918  
H -0.432618  0.126862 -3.41522   0.145831    0.121582   0.0919377 
H -1.76857  -1.04706  -5.09286  -0.0336645   0.11482   -0.251941  
H -3.27488  -3.7022   -2.10014   0.127641    0.183148  -0.221977  
H -1.91278  -2.55964  -0.422182  0.0632292  -0.127255   0.219173  
H  0.401117  1.0379    1.12175   0.181747    0.0632226  0.0695705 
H  1.62811   2.0891    2.91839   0.114403    0.125947  -0.111168  
36
Energy=-233.566935799 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76859  -0.625669   0.814465    0.142025   -0.302461    0.407011  
N  5.74066  -1.6335     0.800922    0.146964   -0.0208266   0.689727  
C  6.07735  -3.00879    1.04475     0.383521   -0.268003   -0.271534  
C  4.45868  -1.26482    0.559474   -1.09143     0.268461   -0.191039  
C  3.9405   -0.0382932  1.02877    -0.416174   -0.304238   -0.368011  
C  2.64175   0.341321   0.752775    0.0647225  -0.357474   -0.082232  
C  1.78525  -0.485442   0.00825475  0.254903    0.318293    0.0949177 
C  0.410302 -0.155661  -0.288552   -0.7355      0.982547   -0.148783  
C -0.157132  1.06802   -0.174094    1.03441    -0.227295    0.973357  
C -1.53921   1.47981   -0.349357   -1.15997    -0.796086   -0.615345  
C -2.4919    1.62757    0.683033    0.745373    0.0737894  -0.460134  
C -3.80301   1.91044    0.389859   -0.0870087   0.0535394  -0.233359  
C -4.22259   2.0159    -0.934716    0.434815    0.163884   -0.111915  
N -5.5768    2.32591   -1.23227    -0.494255   -0.161641   -0.535457  
O -5.85821   2.70388   -2.36117     0.275192   -0.10203     0.473723  
O -6.39449   2.15184   -0.352447   -0.144165    0.130486    0.171009  
C -3.3123    1.84538   -1.96921     0.234278    0.128032   -0.340132  
C -1.98689   1.58906   -1.67395    -0.393508   -0.0768907   0.315278  
C  2.30797  -1.6917    -0.456523   -0.0845642  -0.299745   -0.0056784 
C  3.59647  -2.09115   -0.1929      0.122852    0.403986    0.0979043 
H  7.71704  -1.12689    0.982591    0.147656    0.0773929   0.0756336 
H  6.62325   0.135992   1.59546     0.075996   -0.215951   -0.168854  
H  6.80138  -0.149754  -0.159088    0.0393287   0.310829   -0.183885  
H  6.70289  -3.32366    0.21249     0.388224   -0.452358   -0.0729126 
H  6.6364   -3.19416    1.99401    -0.462658    0.39319    -0.50521   
H  5.1823   -3.63644    1.01798     0.149106    0.241036    0.279964  
H  4.5303    0.60305    1.65259     0.230507    0.115861    0.03134   
H  2.26943   1.26949    1.15552     0.00369352  0.040014    0.0183535 
H -0.18127  -0.985883  -0.660622   -0.091601    0.121558    0.0449914 
H  0.434848  1.90864    0.191384    0.20563    -0.255384    0.0203737 
H -2.19907   1.53446    1.71297     0.171447   -0.0468764   0.115963  
H -4.52525   2.05423    1.16884    -0.182166   -0.00926688  0.210478  
H -3.62687   1.91087   -3.00818    -0.079939    0.0207357   0.299612  
H -1.29043   1.42938   -2.47388     0.181432    0.00640265 -0.147869  
H  1.67609  -2.34154   -1.04871    -0.00396648  0.024426   -0.00406743
H  3.96163  -3.00733   -0.634591   -0.00517928  0.0220618   0.126781  
36
Energy=-233.67357996 Properties=species:S:1:pos:R:3:forces:R:3
C -1.97695   -1.87693   4.39729   0.244846    -0.38614    -0.079413  
N -0.656335  -1.30698   4.33099  -0.620865    -0.7919      0.492688  
C  0.126438  -1.22215   5.5325   -0.0354686    0.482896    0.495881  
C -0.188112  -0.836313  3.14906   0.376998     0.525188   -0.829043  
C -0.483922  -1.4788    1.92726   0.351929     0.602271   -0.12245   
C -0.0262718 -0.975028  0.725671  0.35987     -0.00165093  0.266613  
C  0.762111   0.185804  0.677051  0.252055    -0.686528   -0.0297355 
C  1.40252    0.68156  -0.525219 -0.485183     0.0509618  -0.586187  
C  1.8249    -0.026253 -1.59903   0.0662814   -0.048573    0.580657  
C  2.42302    0.532757 -2.79152  -0.168737     0.441206   -0.0791375 
C  2.80822    1.88819  -2.89004  -0.0355399   -0.4667     -0.090727  
C  3.35101    2.37856  -4.05189   0.131795    -0.121456   -0.0787695 
C  3.49263    1.55479  -5.16679  -0.0386147   -0.339475    0.174895  
N  4.06797    2.05522  -6.36557  -0.278004     0.264824   -0.675538  
O  3.61659    1.66417  -7.43319   0.198984    -0.127428    0.474042  
O  4.95054    2.88225  -6.26521   0.13168      0.128722    0.0946783 
C  3.09411    0.226123 -5.10604  -0.237929    -0.385876    0.0139212 
C  2.5743    -0.275158 -3.92787   0.063278     0.351525   -0.0403337 
C  1.04345    0.816987  1.88816   0.00777805   0.325083    0.130636  
C  0.600426   0.333172  3.09602  -0.27915     -0.244838   -0.159604  
H -2.18101   -2.34377   3.4384   -0.37778     -0.0374243   0.101339  
H -2.77482   -1.15211   4.61916   0.288618     0.0276319   0.0227555 
H -1.96294   -2.6497    5.15756  -0.263683    -0.156493    0.167577  
H  0.189301  -0.168447  5.79491   0.111956     0.225706    0.58356   
H -0.305525  -1.77531   6.40164   0.185123     0.331394   -0.949964  
H  1.15058   -1.56155   5.3544   -0.0926359   -0.180776   -0.0120415 
H -1.02971   -2.40086   1.91097  -0.179034    -0.152741   -0.00207426
H -0.243444  -1.51031  -0.184617 -0.039885     0.0206503  -0.0754316 
H  1.41955    1.76606  -0.56023   0.301914    -0.0378483  -0.0274514 
H  1.80226   -1.11689  -1.57312  -0.172986     0.277442    0.0396081 
H  2.69432    2.55005  -2.0509    0.000102593  0.0128173   0.101895  
H  3.67391    3.39818  -4.12416   0.0610068    0.277717   -0.0176467 
H  3.1853    -0.425821 -5.9717    0.0383949    0.27251     0.131987  
H  2.24054   -1.29382  -3.89077   0.0184688   -0.26331     0.0390183 
H  1.6342     1.72428   1.87984   0.014671    -0.0159239  -0.0256969 
H  0.798485   0.9026    3.99287   0.0997463   -0.173465   -0.0305056 
36
Energy=-233.464192614 Properties=species:S:1:pos:R:3:forces:R:3
C  3.11462  -2.57546  -4.65254   0.059126   -0.456575   0.0666382 
N  2.08899  -3.01741  -3.74412   0.496252   -0.47196    0.0280342 
C  1.40986  -4.2611   -3.98117  -0.245437   -0.145156  -0.43685   
C  1.78139  -2.25053  -2.66942  -0.278384    0.604652   0.940562  
C  2.7689   -1.51685  -1.97687  -0.575042    0.0529638  0.166909  
C  2.44092  -0.715649 -0.900969 -0.356191   -0.0729112 -0.0269803 
C  1.11592  -0.613472 -0.44778   0.282485    0.126559  -0.44328   
C  0.689333  0.210456  0.661035  0.299118    1.12956    0.775554  
C  1.25004   1.37886   1.05209   1.10281    -0.837383  -0.631315  
C  0.990475  2.20907   2.21653  -1.2326     -0.164953   0.956616  
C  1.81126   2.32144   3.36063  -0.232931   -0.050865  -0.943093  
C  1.39937   3.05119   4.4482   -0.222192    0.356675  -0.0526152 
C  0.145671  3.65934   4.45563   0.328431   -0.184784  -0.452756  
N -0.27011   4.41305   5.58578  -0.0647524   0.761386   0.603187  
O  0.489286  5.25382   6.04719  -0.127861   -0.63083   -0.29844   
O -1.38511   4.19889   6.01462  -0.111128   -0.0202579 -0.0506628 
C -0.693032  3.53938   3.3556   -0.299902    0.0544005 -0.0770074 
C -0.267127  2.82895   2.2495    0.227705   -0.0589278  0.504756  
C  0.146724 -1.33653  -1.14216  -0.213007   -0.272685   0.0903214 
C  0.449748 -2.14153  -2.21428   0.38438     0.158386  -0.0807267 
H  3.03082  -3.1677   -5.55878   0.114543   -0.0463517 -0.11992   
H  4.13186  -2.68445  -4.2469   -0.156512   -0.0129596 -0.102707  
H  2.93057  -1.53719  -4.90453   0.129802    0.271111  -0.0329103 
H  0.776158 -4.10438  -4.8512   -0.267545   -0.385964  -0.412024  
H  2.08159  -5.12946  -4.18783  -0.213465    0.740732   0.277569  
H  0.743471 -4.50321  -3.14864   0.377187   -0.022631  -0.0223074 
H  3.80359  -1.6052   -2.24136   0.175948   -0.0159364 -0.222188  
H  3.22561  -0.195898 -0.375195  0.0238613   0.0632071  0.0466517 
H -0.160833 -0.183442  1.20851   0.00509713  0.15295    0.0549443 
H  2.09976   1.78438   0.500557  0.012891   -0.381892  -0.190815  
H  2.77592   1.84832   3.38856   0.112749   -0.149426  -0.104253  
H  2.02955   3.16636   5.30768   0.176733   -0.0269898  0.21515   
H -1.67984   3.99644   3.35153   0.252742   -0.0489387  0.136963  
H -0.926945  2.71307   1.41184  -0.0870152   0.0321953 -0.210727  
H -0.886307 -1.26297  -0.826458  0.0177924   0.0276078 -0.00201168
H -0.354454 -2.62602  -2.7494    0.104312   -0.0740044  0.0497335 
36
Energy=-233.491417968 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86802   0.351841  -0.951529   0.0153122  0.592115   0.0351018 
N  6.06873   0.520186   0.234264   0.289673  -0.046533   0.255087  
C  6.67994   0.925746   1.46977    0.500104  -0.278495   0.160202  
C  4.73757   0.27041    0.17659   -1.1614    -0.21434    0.00191397
C  3.97261   0.594459  -0.964872  -0.241866  -0.383945   0.42099   
C  2.62271   0.309515  -1.02513   -0.0574979  0.16936    0.433336  
C  1.95931  -0.299109   0.0523293  0.0618895  0.890829  -0.128094  
C  0.521625 -0.476721   0.133509  -0.828907  -0.394909  -0.831639  
C -0.456901  0.330644  -0.338853   0.336019   1.34007   -0.410947  
C -1.90464   0.179887  -0.372123   0.153027  -1.19019    0.85614   
C -2.89442   1.1874    -0.348891   0.7507    -0.329513  -0.225159  
C -4.22626   0.858569  -0.293825   0.0413967 -0.17773   -0.0923408 
C -4.62073  -0.475755  -0.218743   0.235322  -0.151315  -0.170747  
N -5.99948  -0.816346  -0.179126  -0.276566  -0.32458    0.47585   
O -6.30938  -1.95851    0.130558   0.208842   0.323815  -0.232683  
O -6.80186   0.0641608 -0.411263  -0.207451   0.154151  -0.127515  
C -3.66668  -1.48451   -0.209686   0.408692  -0.418626  -0.00706091
C -2.3273   -1.15509   -0.294019  -0.871593   0.0176125  0.165792  
C  2.72444  -0.621383   1.17262    0.0753924 -0.276699   0.244284  
C  4.06849  -0.345894   1.25585   -0.0748335 -0.0180723 -0.4954    
H  6.56653   1.12211   -1.65497    0.240113   0.081732  -0.502752  
H  6.76551  -0.63234   -1.43327   -0.137768   0.193728   0.352074  
H  7.90451   0.52133   -0.682592   0.167834  -0.080803  -0.098852  
H  7.64867   0.432518   1.507      0.319664   0.110588   0.253685  
H  6.84118   2.02537    1.58294   -0.288423  -0.588518  -0.286064  
H  6.10503   0.550117   2.32076    0.104522   0.365716  -0.151635  
H  4.41434   1.11459   -1.79111    0.20444   -0.0284111 -0.19077   
H  2.06324   0.601372  -1.89927   -0.0707914 -0.0322394 -0.0540883 
H  0.263152 -1.45316    0.530263  -0.197325   0.158295   0.355772  
H -0.202463  1.31017   -0.746833   0.502124  -0.0861282  0.1509    
H -2.61751   2.22516   -0.388552   0.167406   0.149049   0.00671418
H -4.98403   1.61667   -0.306803  -0.169064   0.205462   0.0410099 
H -3.9579   -2.52983   -0.137547  -0.107469   0.297003  -0.0287839 
H -1.59019  -1.93345   -0.258269   0.0380933 -0.151099  -0.134626  
H  2.2434   -1.10787    2.01176   -0.0327112  0.0218506 -0.00872982
H  4.61839  -0.677686   2.12495   -0.0969051  0.100773  -0.0309642 
36
Energy=-233.081482976 Properties=species:S:1:pos:R:3:forces:R:3
C -2.98427   3.40537   2.34279   -0.0465224  -0.20853     0.10045    
N -1.68924   2.90031   2.71751   -0.181247    0.0512913   1.01896    
C -1.1615    3.17837   4.02473    0.0131662   0.354054    0.289625   
C -0.95847   2.17836   1.83294    0.608423   -0.592672   -0.93332    
C -1.56697   1.28209   0.927663   0.660512    0.311287   -0.0030906  
C -0.816444  0.572804  0.0107788  0.731597   -0.17908    -0.0448911  
C  0.580202  0.706204 -0.0442186 -0.0390368  -0.390183    1.67091    
C  1.55251  -0.111868 -0.772082  -0.103577   -1.29365    -1.59475    
C  2.18038  -1.28054  -0.502926  -0.384912    0.461059    1.58461    
C  3.07637  -2.10178  -1.30362    0.259414    0.865126   -1.26253    
C  4.26203  -2.74912  -0.890762  -0.911665    0.31297     0.107234   
C  5.05386  -3.40545  -1.80027   -0.052372    0.0363147  -0.272768   
C  4.72041  -3.40818  -3.15322   -0.463819   -0.00744595  0.179192   
N  5.53606  -4.10336  -4.08592    0.162595   -0.10938    -0.803961   
O  5.00996  -4.60339  -5.07064    0.0448236   0.294138    0.538691   
O  6.73068  -4.12266  -3.87259    0.154126   -0.160645    0.164231   
C  3.57616  -2.75396  -3.58973   -0.424018   -0.00642128 -0.198511   
C  2.76373  -2.11761  -2.67071    0.626104   -0.226236   -0.191567   
C  1.17142   1.59861   0.849319   0.0825263   0.152955    0.206838   
C  0.445165  2.31376   1.77149   -0.524448    0.149316   -0.15979    
H -2.86572   4.02915   1.46194   -0.136269    0.250673   -0.210132   
H -3.47501   3.99278   3.13356    0.38252    -0.330292   -0.222639   
H -3.60476   2.55628   2.07931   -0.566988    0.0115907   0.000742687
H -1.99123   3.55026   4.62169    0.0292554  -0.0809413   0.248939   
H -0.707394  2.30819   4.55816   -0.316415    0.456791   -0.691038   
H -0.432484  3.99103   3.96222    0.26562    -0.00600299  0.240312   
H -2.62155   1.09578   0.966247  -0.223711    0.0911783  -0.0456031  
H -1.31108  -0.12765  -0.642687  -0.00545446 -0.0828029  -0.0749177  
H  1.63262   0.321265 -1.76387    0.559017   -0.20096    -0.367753   
H  2.09667  -1.72542   0.489921  -0.283743    0.404233    0.16424    
H  4.55207  -2.74817   0.144161  -0.0513432   0.0639992   0.200344   
H  5.93872  -3.92484  -1.48985    0.244542   -0.0842127   0.101336   
H  3.30973  -2.73523  -4.64395    0.194002   -0.1117      0.210581   
H  1.89554  -1.58859  -3.01252   -0.195192    0.0163009  -0.0517412  
H  2.24495   1.73558   0.817849  -0.0107293  -0.064744    0.0093791  
H  0.954503  3.03621   2.39315   -0.0967811  -0.14738     0.0923976  
36
Energy=-232.850465535 Properties=species:S:1:pos:R:3:forces:R:3
C -1.24565   -5.24309   2.51238     0.854251  -0.253453   -0.4393    
N -1.90968   -4.66607   1.36023    -1.62875   -2.2202      1.91991   
C -2.31222   -5.67009   0.445541   -1.36764   -0.323883   -1.51453   
C -1.60608   -3.42552   0.919316    1.44631    2.21427    -0.759884  
C -2.54907   -2.40089   0.996135   -0.577894  -0.509921   -1.07441   
C -2.26274   -1.14088   0.527365    0.12109    0.267074    0.368826  
C -0.981622  -0.751968  0.0925089  -1.28244   -0.435513   -0.081128  
C -0.687232   0.569121 -0.382755   -0.412886   0.943584    0.284519  
C -1.48571    1.68829  -0.355484    0.961475  -2.29845     0.238087  
C -1.15429    3.00261  -0.754078   -0.296108   0.965539   -0.132109  
C  0.10842    3.44999  -1.14887     0.666019   0.185958   -0.173183  
C  0.347702   4.77053  -1.50643    -0.0648192  0.233364   -0.139716  
C -0.725554   5.69814  -1.51951     0.311149  -0.299255   -0.0392725 
N -0.5304     7.10357  -1.81397    -0.376411   0.42884    -0.15115   
O  0.611799   7.53204  -1.78564    -0.241726  -0.291473   -0.0575462 
O -1.51386    7.81488  -2.04763     0.873202  -1.09955     0.297543  
C -1.99195    5.26027  -1.1467      0.0227101 -0.980069    0.445011  
C -2.192      3.94495  -0.717211    1.0882     1.26674    -0.552349  
C -0.0313867 -1.77817   0.0162988  -0.477183   0.119699    0.13636   
C -0.326095  -3.05933   0.400822   -0.669991  -0.445903    1.11453   
H -0.322677  -4.71271   2.62004     1.09787    0.0765519   0.206915  
H -1.03945   -6.35055   2.45709    -0.34316    1.182      -0.215067  
H -1.77997   -5.01466   3.4055     -0.803198  -0.12252     0.751095  
H -1.41008   -6.01317   0.0233666   1.23612   -1.45273    -0.797491  
H -2.95456   -6.53607   0.774501    0.714983   1.083       0.373659  
H -2.83294   -5.24544  -0.42234    -0.289509   0.283932    0.252388  
H -3.599     -2.64408   1.17654     0.467107   0.00420028  0.404382  
H -3.08478   -0.454361  0.595331    0.0352219  0.481015   -0.158788  
H  0.32303    0.60146  -0.730417    0.462588   0.493733   -0.308226  
H -2.48531    1.54205   0.00215012 -0.334453   0.0616408   0.121152  
H  0.910755   2.71107  -1.10586    -0.0755499  0.483585   -0.218962  
H  1.35357    5.10398  -1.81149    -0.678782  -0.18028     0.287589  
H -2.82255    5.93054  -1.1367     -0.202138   0.418221    0.00522016
H -3.10203    3.67619  -0.265601   -1.04796   -0.250779    0.0988545 
H  0.92902   -1.55287  -0.374885    0.703792   0.106936   -0.221778  
H  0.449807  -3.80596   0.428179    0.108512  -0.1359     -0.271147  
36
Energy=-231.646660193 Properties=species:S:1:pos:R:3:forces:R:3
C -2.39392   4.51424  -3.27014   0.641189   0.086289    0.643758  
N -2.50771   3.11407  -3.63295  -0.716924   2.25094    -0.566575  
C -3.67085   2.84452  -4.39921  -0.531968   0.0551525  -1.44178   
C -2.06033   2.17287  -2.77297   0.587733  -1.78139     2.77368   
C -0.97403   1.36741  -3.11383  -0.983313  -0.401252   -0.565596  
C -0.52501   0.388586 -2.25965   0.575867  -0.718032    1.13876   
C -1.00638   0.230184 -0.946339 -1.53612    0.627881    1.16124   
C -0.895684 -0.791581  0.139259  2.03662   -0.534199    0.198762  
C -0.774583 -0.745349  1.50822  -1.95096    1.21001    -3.39585   
C -0.569683 -1.78197   2.47081   1.37629   -1.25526     0.599999  
C -1.31304  -2.91786   2.7989   -0.335563   0.122424   -0.359491  
C -0.844661 -3.87859   3.68579   0.59395   -0.341861    0.36781   
C  0.448892 -3.73863   4.25116  -0.777236   0.521632   -0.296468  
N  0.974899 -4.65619   5.24192   0.0407276 -0.701221    1.06727   
O  1.18621  -5.8021    4.87967  -0.164911   0.542835    0.00175656
O  1.1519   -4.27044   6.40279  -0.253909  -0.00155516 -1.79723   
C  1.20684  -2.62122   3.91736  -0.724975   0.605685   -0.143363  
C  0.682874 -1.62976   3.08249  -0.398613  -1.53235     0.960127  
C -2.096     1.03922  -0.59986   0.166249   0.708991   -0.883581  
C -2.61017   1.96257  -1.47115   0.512112   0.984951   -0.945325  
H -1.70449   4.92095  -3.98011   0.917167   0.636629   -0.251043  
H -2.05266   4.76823  -2.2256   -0.343784  -0.628552   -0.959926  
H -3.31073   5.01217  -3.48663  -0.934615   0.417002    0.279093  
H -3.77222   1.7963   -4.3719   -0.724893  -1.41818     0.172163  
H -4.66351   3.3471   -4.21815   0.97444   -0.251747    0.571468  
H -3.4473    3.03294  -5.45713  -0.0126877  0.42711    -0.194917  
H -0.640918  1.31959  -4.15345   0.121728   0.420347    0.455889  
H  0.282664 -0.196904 -2.65532   0.291658  -0.47556     0.278127  
H -0.682636 -1.67761  -0.419409  0.159169  -1.23888     0.456306  
H -1.00332   0.195631  1.96728   0.270955   0.66726     0.17528   
H -2.3103   -2.97819   2.35913   0.309763  -0.314058    0.175929  
H -1.44955  -4.7665    3.93426   0.357166   0.663801   -0.115537  
H  2.18128  -2.47735   4.32848   0.352733  -0.0242609   0.275832  
H  1.18349  -0.710873  2.98572   0.765346   0.698801   -0.367673  
H -2.54341   0.907504  0.353367 -0.324136   0.0407008   0.560473  
H -3.38077   2.64085  -1.14507  -0.336255  -0.0700805  -0.0293648 
36
Energy=-232.037999532 Properties=species:S:1:pos:R:3:forces:R:3
C -2.9028    -1.99206   -5.07374   -0.538404   -0.337221   0.632469  
N -1.77287   -2.42673   -4.27646    0.149864   -0.892517  -2.36998   
C -1.465     -3.80233   -4.42964    0.470339   -1.41865    0.541627  
C -1.46989   -1.83358   -3.1009    -0.204366    1.54373    2.76703   
C -0.286676  -1.10836   -2.96285    0.269469   -1.25754    0.0918297 
C  0.0466406 -0.521913  -1.76522   -0.0628611   0.86544    1.18923   
C -0.825921  -0.470749  -0.661759  -1.29243    -0.681541  -0.480719  
C -0.761375   0.0243232  0.726958   1.38787     2.40045    0.215418  
C -1.25034    1.1902     1.26779    1.08624    -2.06617   -2.46681   
C -0.901696   1.87752    2.46151   -0.7098     -0.301544   1.82988   
C  0.343723   1.87689    3.09347    0.462323   -0.224211   0.0774701 
C  0.537524   2.43944    4.34843   -0.0311811   0.490334   0.237032  
C -0.54553    3.07969    5.00386    0.187531   -0.315352  -0.301662  
N -0.434141   3.62417    6.34221   -0.229648    0.0868292  0.59231   
O  0.690204   3.80853    6.77909   -0.291773   -0.0892491 -0.251857  
O -1.45884    3.84798    6.99616    1.00632    -0.31183   -1.15055   
C -1.78652    3.10374    4.37628   -0.00579866 -0.623206  -0.802868  
C -1.97491    2.46364    3.14774    1.18036     0.584671   1.17029   
C -2.01631   -1.19623   -0.79785    0.342241   -0.0604789 -0.868352  
C -2.32555   -1.85719   -1.95698    0.14308     0.185573  -1.5308    
H -3.52083   -1.41008   -4.4225    -0.911209    0.31457    0.442245  
H -3.5182    -2.812     -5.54387    0.701629    0.756045   0.568581  
H -2.58793   -1.29821   -5.81856    0.434838    0.324333  -0.997652  
H -2.17692   -4.1035    -5.14536   -0.220045   -1.03997   -1.30924   
H -0.436595  -4.16947   -4.70952   -0.661808    1.00561    0.0958382 
H -1.74766   -4.3959    -3.55074    0.217206    0.0352752  0.504424  
H  0.506187  -1.21965   -3.70651   -0.525971    0.350111   0.00207375
H  1.00355   -0.0361271 -1.77028    0.245973    0.308668   0.487334  
H -0.0700587 -0.598659   1.25281    0.339433   -0.0647018  0.845965  
H -1.92997    1.74377    0.651208  -0.380017    0.149614  -0.340561  
H  1.14561    1.35713    2.56582   -0.0520653   0.284352   0.348351  
H  1.52869    2.42475    4.83153   -0.707142   -0.0535198 -0.267915  
H -2.62685    3.56928    4.84144   -0.247742    0.155528   0.366224  
H -2.94757    2.328      2.77374   -0.950876    0.218767  -0.453216  
H -2.67549   -1.25064    0.0320225 -0.521242   -0.0221827  0.474448  
H -3.29051   -2.3219    -2.07158   -0.0803315  -0.300013   0.11209   
36
Energy=-231.414950336 Properties=species:S:1:pos:R:3:forces:R:3
C -2.7651    -5.24423   2.24957   -0.0404317  -0.292881   -0.152411  
N -2.86173   -4.54894   0.980436  -2.23829    -2.35408     1.71886   
C -2.72015   -5.4275   -0.122217  -0.76123    -0.57653    -1.652     
C -2.47608   -3.25801   0.8789     1.42038     2.60494     0.100616  
C -3.41997   -2.25752   0.648476   0.0973845  -0.539176   -0.838681  
C -3.03864   -0.943515  0.516916   0.260018    0.7934      0.490779  
C -1.72651   -0.493153  0.755859   0.537088   -1.6637     -3.02135   
C -1.20544    0.813056  0.285528   0.206333    1.90899    -0.00854876
C -0.474134   1.40997  -0.714338  -0.320285   -3.52601     2.25524   
C  0.0906704  2.71211  -0.963888  -1.68162     2.00881     0.484087  
C  1.14176    3.39499  -0.347993   0.20646    -0.348285    0.325051  
C  1.35648    4.75343  -0.541623   0.0593677   0.381385   -0.452218  
C  0.515963   5.47624  -1.42682    0.260569   -0.435061    0.26362   
N  0.641605   6.9071   -1.61882   -0.23745     0.587061   -0.37346   
O  1.3382     7.52251  -0.828222  -0.134413   -0.374421   -0.246926  
O  0.0236424  7.45055  -2.54106    0.623954   -1.00873     0.988508  
C -0.522831   4.80317  -2.06115    0.00732167 -0.825816    0.255015  
C -0.765622   3.45316  -1.79083    1.196       1.49791     0.197912  
C -0.776311  -1.49525   0.989887  -0.58204    -0.00731128 -0.0657592 
C -1.12626   -2.81853   1.04055   -1.20105    -0.777125    0.79657   
H -1.99062   -5.96689   2.09887    0.460128   -1.12758     0.291111  
H -3.70068   -5.76354   2.606      0.657465    0.671647   -0.596178  
H -2.38232   -4.61241   3.01744   -0.142846    0.761999    0.658292  
H -1.76769   -5.21655  -0.51985    1.77514    -0.459206   -0.832327  
H -2.87062   -6.53934  -0.0131101  0.162974    1.35123     0.615616  
H -3.38892   -5.13058  -0.940298  -0.431       0.0024149   0.0584547 
H -4.42202   -2.52734   0.306209   0.24823    -0.0134377   0.577601  
H -3.84831   -0.276171  0.291592   0.0900838   0.598328   -0.192491  
H -1.63557    1.37512   1.08654    0.186036    1.84474     0.251804  
H -0.0797272  0.752211 -1.46287   -0.0305702  -0.767115   -0.510605  
H  1.75271    2.80827   0.340546   0.0130416   0.412852   -0.176168  
H  2.1904     5.27439  -0.0424306 -0.6329     -0.332407   -0.277064  
H -1.18072    5.31473  -2.72803   -0.218679    0.390838   -0.171734  
H -1.65472    3.00528  -2.12736   -0.732057   -0.433838   -0.627865  
H  0.240703  -1.21417   1.10322    0.694908    0.165334    0.0662981 
H -0.396248  -3.55882   1.3221     0.221993   -0.119176   -0.199642  
36
Energy=-230.827469504 Properties=species:S:1:pos:R:3:forces:R:3
C -4.49224   3.3355    3.41565    0.150264  -0.255042     0.621496 
N -4.74635   2.04632   2.80321   -2.6421     1.3041       0.536276 
C -5.48769   1.17541   3.63976   -0.564841  -1.62913      0.252154 
C -3.90124   1.52459   1.88717    2.42686   -0.626644    -1.5276   
C -4.3062    1.37414   0.561136  -0.419292  -0.915695     0.485567 
C -3.46607   0.820734 -0.375483   1.00601   -0.239904    -0.951291 
C -2.11565   0.518089 -0.117843   1.67152   -1.08647      2.00515  
C -1.07454  -0.324438 -0.798165  -0.0857096  0.548567    -2.20152  
C  0.270224 -0.593969 -0.699148  -0.983176   0.325738     3.32081  
C  1.32595  -1.34895  -1.37291   -1.97255    0.296984    -2.83081  
C  2.40272  -2.19352  -1.09414   -0.286282   0.331095     0.918356 
C  3.18211  -2.7553   -2.0971    -0.0236355 -0.0225501   -0.703137 
C  2.85896  -2.50878  -3.45625   -0.0506319  0.0585017    1.16999  
N  3.68324  -3.00245  -4.54117    0.244101  -1.13751     -1.11368  
O  4.58862  -2.28831  -4.94028   -0.619993  -0.237768     0.534854 
O  3.41602  -4.09978  -5.04336    0.109559   1.36262      0.938536 
C  1.77703  -1.68456  -3.7471     0.0695743  0.395943     0.526525 
C  1.05511  -1.06935  -2.72002    1.92697   -1.52997     -1.3021   
C -1.70491   0.670237  1.21257   -0.989427   0.706093     0.453205 
C -2.55565   1.14162   2.17701   -0.91521    1.17048      0.140849 
H -3.49703   3.27945   3.80447    0.913131   0.298682     0.934963 
H -5.20246   3.63276   4.23982    0.577105  -0.609477    -1.08993  
H -4.4395    4.10678   2.68237   -0.417545   0.628448    -0.726907 
H -5.14748   1.42835   4.60416   -0.281997   0.147763     1.85045  
H -6.61403   1.14149   3.60919    0.882222   0.595726    -0.359466 
H -5.17058   0.129002  3.5441    -0.0220994  7.77173e-05 -0.483518 
H -5.36721   1.44092   0.308415   0.438915   0.447929     0.0879071
H -3.90926   0.71158  -1.34675    0.24445   -0.262538    -0.522748 
H -1.64394  -0.589337 -1.66313    0.414964  -1.12909     -1.15869  
H  0.746179 -0.27661   0.207081  -0.113103   0.735712     1.03764  
H  2.63092  -2.3417   -0.0370003  0.111871  -0.283377    -0.354365 
H  4.0306   -3.41672  -1.85503   -0.565978   0.538442    -0.0941795
H  1.50793  -1.46966  -4.75738    0.0384112  0.0414772   -0.483008 
H  0.365283 -0.310436 -2.94918   -0.804985   0.368349    -0.439274 
H -0.716677  0.385791  1.47458    0.509111  -0.0912896    0.274096 
H -2.18699   1.34493   3.16846    0.0235207 -0.246286     0.253394 
36
Energy=-231.776575633 Properties=species:S:1:pos:R:3:forces:R:3
C -2.43889   4.86127   2.76709     0.279696   0.354777   -0.0225446
N -1.84295   4.64483   1.4622      1.29999    1.64961     2.41149  
C -1.97887   5.75314   0.590472    0.756702   0.823286   -1.44504  
C -1.76789   3.39119   0.963896   -0.459452  -2.72449    -0.89698  
C -0.529613  2.76887   0.807667    0.0596895  0.715741   -1.10031  
C -0.436659  1.50406   0.277631    0.0140902 -0.677443    0.344597 
C -1.55745   0.696449  0.00706084  0.642595   0.863299    0.245461 
C -1.52654  -0.651158 -0.491625    1.41049   -1.93521    -0.0610255
C -0.523153 -1.57389  -0.310979    2.17084    1.74229     0.853602 
C -0.109697 -2.94772  -0.620871   -3.64312   -0.00550876 -1.60066  
C  1.04739  -3.69919  -0.837438    0.496981   0.74083     0.318321 
C  1.00573  -4.99862  -1.326      -0.348987  -0.397124    0.210103 
C -0.248248 -5.61316  -1.57577     0.75802    0.358342   -0.012043 
N -0.35477  -6.93088  -2.16967     0.463798  -0.874571    0.432586 
O -1.35948  -7.18233  -2.81491     0.354427   0.323122    0.258581 
O  0.540949 -7.75728  -1.96352    -0.700567   1.22871    -0.187293 
C -1.40864  -4.88164  -1.34585     0.052402   0.81057     0.061293 
C -1.33859  -3.54962  -0.927093    0.706884  -2.82156    -0.814379 
C -2.80284   1.31762   0.165114    0.557116   0.175633   -0.043399 
C -2.90987   2.60766   0.612803    0.688209   0.732493    0.995458 
H -2.90899   5.81826   2.678      -0.181827   0.860867    0.48966  
H -1.74214   4.86496   3.65397    -0.350219  -0.169441   -1.04812  
H -3.24894   4.19129   2.94112    -0.467991  -0.959615    0.38333  
H -2.99466   5.74209   0.311453   -1.81426    0.913807   -0.55134  
H -1.66252   6.7876    0.907576   -0.193448  -1.28576     0.350666 
H -1.469     5.5824   -0.366379    0.409433  -0.200902    0.235347 
H  0.384967  3.3654    0.849442   -0.363281  -0.191432    0.455854 
H  0.571228  1.15451   0.160687    0.121211  -0.528754   -0.242865 
H -2.41393  -0.87867  -1.04236    -0.381772  -0.413234   -0.310462 
H  0.326963 -1.23812   0.248542    0.406733   1.30941     0.627157 
H  1.99182  -3.18394  -0.652631   -0.0668704 -0.413402   -0.0982331
H  1.93182  -5.57333  -1.49358    -0.639804   0.445606    0.0352728
H -2.3701   -5.30728  -1.52935    -0.309692  -0.348972   -0.211462 
H -2.2043   -2.95395  -0.934905   -0.881292   0.152868    0.268106 
H -3.67723   0.775962 -0.0960619  -0.651084  -0.34548    -0.0928847
H -3.87972   3.027     0.822011   -0.195645   0.0916207  -0.237849 
36
Energy=-231.492463787 Properties=species:S:1:pos:R:3:forces:R:3
C -6.17366   1.48172   2.8609    -0.102233   0.68675   -0.834921 
N -4.74757   1.47159   3.12071   -2.00597    1.52599    1.8059   
C -4.31145   2.63416   3.80972   -0.317582   1.07135    1.14829  
C -3.87752   0.902821  2.25754    1.40446   -1.03174   -2.81844  
C -3.16174  -0.23553   2.62743    0.312412   0.83326    0.499425 
C -2.25419  -0.809079  1.7691     0.259993  -0.672418  -0.921988 
C -2.09493  -0.403333  0.430584   1.16381    3.1149     0.484703 
C -0.914452 -0.692339 -0.432138   0.691298  -1.42358   -0.307349 
C  0.139155 -0.112047 -1.09849   -2.83525   -0.0082264  3.397    
C  1.24887  -0.70027  -1.77647    0.294094  -0.911561  -1.84348  
C  2.21956  -1.60915  -1.3497    -0.182479  -0.0639728  0.46813  
C  3.14629  -2.1664   -2.22125    0.178311  -0.200509  -0.648784 
C  3.08978  -1.84637  -3.60215   -0.0960578  0.2962     0.688903 
N  4.06662  -2.32837  -4.55798    0.84643   -0.0835076 -0.495333 
O  4.33428  -3.51849  -4.52687   -0.168323   0.43049    0.153761 
O  4.6115   -1.53269  -5.33112   -1.13706   -0.688667   1.11337  
C  2.11539  -0.957024 -4.04276   -0.135486   0.597207   0.802204 
C  1.24288  -0.350392 -3.13432    1.571     -1.02709   -0.235946 
C -2.81416   0.738386  0.0550268 -0.225501  -0.137503   0.673027 
C -3.66013   1.3725    0.925839  -1.135     -0.566215   0.908705 
H -6.2838    1.36319   1.80326   -0.570384   0.234864  -1.04392  
H -6.72744   2.4053    3.19611    0.841233  -0.945962  -0.297    
H -6.63454   0.611216  3.26728   -0.387822  -0.652186   0.806741 
H -3.55194   2.26795   4.44125    1.66075    0.122455   0.763652 
H -3.9916    3.59547   3.31546   -0.186405  -1.00668   -0.356918 
H -5.09096   2.92913   4.52389   -0.0981353  0.0386958 -0.213198 
H -3.11109  -0.524691  3.67998   -0.450843  -0.104296  -0.428616 
H -1.73084  -1.64787   2.1865     0.513755  -0.26504   -0.259855 
H -1.10338  -1.7435   -0.475789   1.27718   -1.29179   -0.743848 
H  0.230812  0.950674 -0.994915  -0.104569   0.639408  -0.0683609
H  2.24261  -1.81343  -0.277634   0.139753  -0.216946  -0.38871  
H  3.90724  -2.87945  -1.86275   -0.464734   0.558523  -0.226181 
H  2.04632  -0.6861   -5.07285    0.129722   0.0570279 -0.435501 
H  0.639423  0.451398 -3.44627   -0.855385   0.488982  -0.494225 
H -2.67316   1.12889  -0.921598   0.0710479  0.279001  -0.635573 
H -4.27698   2.18592   0.582219   0.103979   0.322793  -0.0156562
36
Energy=-231.652695662 Properties=species:S:1:pos:R:3:forces:R:3
C -6.71913   1.50427     0.503123  -0.487356  -0.76411   -0.100531  
N -5.95822   1.14135    -0.676229  -1.22583    0.993193  -0.299778  
C -6.72867   0.582349   -1.73022   -1.5851    -0.942869  -0.706171  
C -4.67707   0.721893   -0.585407   2.76958   -1.34165    1.31793   
C -3.64269   1.50245    -1.10097   -0.554568  -0.5496    -1.03864   
C -2.33752   1.07584    -1.03886    0.894016  -0.0954256  0.65432   
C -1.93352  -0.0713484  -0.330093  -1.09566    0.544318   0.0331497 
C -0.606484 -0.603554   -0.118065   2.80085    1.18327    0.243918  
C  0.495845  0.104343    0.299789  -1.6755     1.83551   -1.54202   
C  1.94345  -0.00903208  0.454377  -0.240475  -3.50736    0.189788  
C  3.08161   0.569254   -0.111851  -0.479587   0.597817  -0.283488  
C  4.3505    0.0328437   0.0646095  0.260266  -0.140889   0.56061   
C  4.51844  -1.11474     0.881531  -0.127737   0.591771  -0.597043  
N  5.80134  -1.77233     1.03043    0.939696   0.473868   0.349673  
O  5.80048  -2.9661      1.28323   -0.220979   0.506935  -0.164067  
O  6.83493  -1.09988     0.945328  -1.37627   -0.486288  -0.164816  
C  3.39481  -1.68882     1.46667   -0.637062   0.268068  -0.288825  
C  2.11947  -1.17588     1.21181    2.52614   -0.144551  -0.061089  
C -2.9698   -0.856472    0.191029  -0.105018   0.46833   -0.498984  
C -4.2829   -0.487982    0.0643044 -0.652855   1.22415    0.0263959 
H -6.57588   0.703983    1.19868   -0.478466  -0.798989   0.980449  
H -7.82297   1.66877     0.340309   1.33785   -0.162476  -0.187721  
H -6.29139   2.3495      0.99094    0.274791   1.00192   -0.00433673
H -7.07655   1.45033    -2.21537   -0.612329   0.938763  -1.6974    
H -6.3545   -0.171945   -2.47974    0.443689   0.93328    1.14068   
H -7.65392   0.148279   -1.33001    0.0205924 -0.52086    0.144115  
H -3.87267   2.31995    -1.78862   -0.0488692 -0.0292071  0.623906  
H -1.64017   1.73891    -1.51398    0.617921  -0.119321  -0.0236771 
H -0.548482 -1.63606    -0.388456   0.384105  -0.539874   0.0040262 
H  0.327996  1.13594     0.536724  -0.980126   0.882237  -0.0761924 
H  2.90777   1.43815    -0.749326   0.362134  -0.204005   0.130042  
H  5.23586   0.503149   -0.3947    -0.634839  -0.379423   0.240396  
H  3.48033  -2.55721     2.08135    0.23109   -0.409001   0.164432  
H  1.26984  -1.721       1.50387   -0.655163  -0.435153   0.634536  
H -2.72258  -1.77018     0.670806   0.116538  -0.591586   0.417386  
H -5.05234  -1.05524     0.560711  -0.105469  -0.2808    -0.120976  
36
Energy=-231.339597946 Properties=species:S:1:pos:R:3:forces:R:3
C -6.92933   0.868612  -1.29286   0.500537  -0.146517  -0.73554   
N -5.78166   1.62714   -0.835831 -2.20639    1.07935    0.314818  
C -5.84332   2.99837   -1.18981   0.77924    1.4636    -0.260321  
C -4.56842   1.05009   -0.692279  2.4454    -1.82778   -0.320296  
C -3.99602   0.920333   0.572838  0.0776715  1.08435   -0.170805  
C -2.75122   0.359167   0.730674  0.146422  -0.368678   0.00720513
C -2.04357  -0.256515  -0.318981 -0.209952   2.86863    0.704511  
C -0.66477  -0.658056  -0.115836  1.90901   -0.989925   0.757788  
C  0.445674 -0.131406   0.50093  -2.29989    2.19088    1.48267   
C  1.7537   -0.520349   1.03226  -0.259961  -2.71918   -2.58339   
C  2.64146  -0.225737   2.06935  -0.632617   0.723901   0.160784  
C  3.85613  -0.883554   2.21356   0.190236  -0.520126  -0.121098  
C  4.20115  -1.923      1.31188  -0.209375   0.460644   0.0892241 
N  5.48023  -2.60269    1.35713   0.592686  -0.196822  -0.251279  
O  6.05594  -2.63738    2.43248  -0.264458   0.0979615 -0.254486  
O  5.95229  -3.08478    0.321519 -1.00668    0.624601   1.06872   
C  3.31665  -2.23883    0.286016 -0.536385   0.680385  -0.280634  
C  2.13539  -1.51067    0.115856  2.67418   -1.01493    0.982664  
C -2.61679  -0.130076  -1.59071   0.118639  -0.183394   0.626907  
C -3.81802   0.50111   -1.77708  -1.28806   -0.109278   0.833242  
H -6.55597  -0.0890466 -1.58996   0.136278  -0.795696  -0.593721  
H -7.51697   1.32354   -2.14125   0.67594   -0.335353   0.783713  
H -7.57671   0.650577  -0.475115 -0.83157    0.212528   0.729243  
H -6.64397   3.01549   -1.87425  -1.30432    0.952891  -0.620756  
H -5.9574    3.81437   -0.420483 -0.0490961 -1.13455   -0.137602  
H -4.99454   3.31206   -1.81099   0.456534  -0.0634251  0.212809  
H -4.399     1.49456    1.41064  -0.231605  -0.529486  -0.263949  
H -2.39833   0.361782   1.74416   0.576339  -0.201623   0.122735  
H -0.683319 -1.65794   -0.493235  0.970421  -0.997384  -0.119327  
H  0.35993   0.88397    0.832837 -1.03728    1.02333    0.0955301 
H  2.3487    0.593174   2.72909   0.30397   -0.322927   0.077028  
H  4.54456  -0.632767   3.03768  -0.453885  -0.108049  -0.622688  
H  3.54482  -3.00946   -0.416359  0.320387  -0.324198  -0.226572  
H  1.56979  -1.63138   -0.76156  -0.504921  -0.520019  -0.646202  
H -2.08701  -0.512781  -2.4268    0.344777  -0.249475  -0.613668  
H -4.28489   0.495847  -2.74777   0.107772   0.195775  -0.227257  
36
Energy=-232.426063625 Properties=species:S:1:pos:R:3:forces:R:3
C -4.85424   -1.34767   -4.38075  -0.0622097  0.11737    -0.308808 
N -4.26361   -0.131618  -3.85633  -2.75057   -0.590265   -1.58367  
C -4.17349    0.881417  -4.84483  -0.803032   1.2521     -0.660857 
C -3.3388    -0.180205  -2.8725    2.4698    -0.911818    1.71736  
C -3.63664    0.311019  -1.60168   0.0918678  1.04629    -0.570457 
C -2.69677    0.291852  -0.598883 -0.0347776 -0.360313    0.192981 
C -1.45016   -0.350389  -0.7218   -1.26906    1.51098    -0.103089 
C -0.485412  -0.300675   0.341511  0.472925   0.129444    1.38177  
C -0.469518   0.422647   1.51087  -0.5825    -0.371534   -2.99383  
C  0.488427   0.481684   2.55992   0.438136  -0.934932    1.32095  
C  1.87047    0.316665   2.44511   0.29598   -0.172426   -0.287714 
C  2.69848    0.21243    3.55528   0.0802302  0.152153    0.608395 
C  2.14285    0.320356   4.85611   0.0564777 -0.00274027 -1.09496  
N  2.94537    0.142209   6.04957   0.671023   0.599632    1.20634  
O  3.25438   -0.995582   6.36413  -0.24437    0.574644   -0.52783  
O  3.2516     1.13551    6.7184   -0.596864  -1.06943    -1.12479  
C  0.770052   0.503993   4.98336  -0.136626  -0.107277   -0.745118 
C -0.0521261  0.528895   3.8529    1.63622    0.065154    0.395953 
C -1.14869   -0.846957  -1.99631  -0.257473   0.155345    0.537446 
C -2.04275   -0.760409  -3.03035  -1.38053   -0.114001   -0.0199327
H -4.20494   -1.64773   -5.17645   0.149343  -0.574347   -1.24181  
H -5.90874   -1.25458   -4.76984   1.05146    0.300707    0.580778 
H -4.79192   -2.14887   -3.68108  -0.29869   -0.411613    0.868806 
H -3.38318    1.50164   -4.52774   1.37086    0.88188    -0.125181 
H -4.08843    0.656921  -5.94623   0.212096  -0.52577     1.1102   
H -5.04386    1.54441   -4.75777  -0.437067  -0.0606902  -0.220154 
H -4.51032    0.951919  -1.46028   0.0031405 -0.636615   -0.0773697
H -3.02824    0.743335   0.31653   0.317713   0.0132885   0.433211 
H  0.246746  -1.04955    0.127793  0.905522  -0.203281    0.416208 
H -1.244      1.15543    1.61906  -0.544868   0.119246    0.122103 
H  2.25582    0.217921   1.42858   0.160702   0.0935304   0.430332 
H  3.78721    0.0785287  3.44238  -0.757419   0.0148676   0.0457592
H  0.314513   0.581936   5.94547  -0.0805208 -0.0502894   0.440946 
H -1.09587    0.481625   3.96563  -1.00285    0.285553    0.218299 
H -0.191762  -1.27507   -2.16119   0.650382  -0.366182   -0.14569  
H -1.82727   -1.23923   -3.97085   0.205537   0.151334   -0.196579 
36
Energy=-233.864456274 Properties=species:S:1:pos:R:3:forces:R:3
C  5.03625    -4.14185  -0.424368   -0.305724    0.553674   -0.32994  
N  3.89208    -4.037     0.454253    0.110512   -0.0579327   0.118208 
C  3.45128    -5.23016   1.12641     0.146602   -0.681685    0.568613 
C  3.07737    -2.92747   0.464701    0.860518   -1.05666    -0.712438 
C  3.11004    -2.03166  -0.605622    0.391943    0.0505964  -0.394367 
C  2.37624    -0.878574 -0.586613   -0.0729334  -0.232941    0.421651 
C  1.49999    -0.594369  0.468179   -0.460955    0.448515   -0.144037 
C  0.644877    0.601733  0.457118    0.29624    -0.350483    0.541514 
C  0.611289    1.60347  -0.454353    0.892795   -0.647221   -0.123816 
C -0.207282    2.79022  -0.430246    0.143154   -0.604373   -0.623219 
C -0.968363    3.17067   0.671986   -0.095608    0.803933   -0.309368 
C -1.80261     4.25922   0.600467   -0.514736    0.35272     0.203632 
C -1.98831     4.94311  -0.612853   -0.172543   -0.294394    0.923253 
N -2.99354     5.9348   -0.752385   -0.627516    0.310411   -0.446051 
O -3.6335      6.25582   0.23313     0.172153   -0.00707765  0.118933 
O -3.22835     6.37908  -1.87392     0.391486   -0.256       0.536182 
C -1.22294     4.57869  -1.68993     0.175109    0.224111   -1.53774  
C -0.327716    3.53932  -1.61012    -0.0568309   0.308944    0.233443 
C  1.45202    -1.54044   1.50861    -0.24064     0.261536   -0.0342507
C  2.2032     -2.7003    1.50131    -0.588126    0.748875    1.29154  
H  5.77862    -4.79603  -0.00272271  0.141722   -0.371629    0.217612 
H  5.50509    -3.16673  -0.555814    0.00926752  0.136511    0.249627 
H  4.79207    -4.47034  -1.44462    -0.17371    -0.289624    0.143728 
H  3.74871    -5.32667   2.217      -0.169168    0.418466   -0.978596 
H  2.35621    -5.29853   1.0668      0.245171   -0.0544344   0.0934114
H  3.87999    -6.11037   0.62174    -0.17642     0.277448    0.100432 
H  3.73013    -2.27386  -1.46693    -0.14682     0.25617     0.254317 
H  2.50242    -0.181015 -1.37306    -0.0673186   0.389924   -0.632912 
H -0.00572856  0.643535  1.32994     0.0178233   0.0858731  -0.182304 
H  1.29398     1.49763  -1.31635    -0.526962    0.253375    0.39942  
H -0.842673    2.67789   1.59651     0.0152271  -0.465717    0.69736  
H -2.36654     4.5812    1.47436     0.0841654  -0.08111    -0.245178 
H -1.38615     5.10273  -2.64565     0.197658   -0.231847    0.553454 
H  0.285563    3.34799  -2.46641     0.166315   -0.337077   -0.180567 
H  0.834308   -1.36888   2.38058    -0.139503    0.150663   -0.137184 
H  2.17202    -3.29643   2.41966     0.077653   -0.0115468  -0.654374 
36
Energy=-232.41045975 Properties=species:S:1:pos:R:3:forces:R:3
C  1.14458    1.54456   -5.647      0.400865     0.671862   -0.428113  
N  1.27634    2.23245   -4.38085    0.0527413   -0.394401   -0.678308  
C  1.68824    3.61101   -4.39338    0.236356     0.798865   -0.133865  
C  1.25416    1.53668   -3.19328    0.433315     0.245751   -1.42201   
C  1.49005    0.160637  -3.18996   -0.172443    -0.349399   -0.23948   
C  1.39204   -0.571849  -2.04005   -0.11941      0.463003    0.159281  
C  1.13523    0.0433308 -0.808475   1.52969      0.0762955   1.21935   
C  1.3604    -0.7394     0.440931  -1.16714      0.247439   -0.506425  
C  1.24617   -0.276599   1.70906   -2.89494      0.829061    0.979904  
C  0.708126  -1.02857    2.9469     3.51201      0.0957364  -2.27609   
C  0.304241  -0.512996   4.17571   -0.0842897   -0.426444   -0.483623  
C  0.434064  -1.25942    5.32114   -0.170552    -0.555187    0.628141  
C  1.0747    -2.50971    5.2947    -0.274443     1.44741     0.183508  
N  1.42261   -3.16493    6.50503   -0.404783    -1.31772     1.01932   
O  2.59221   -3.41698    6.73382   -0.236027     0.333573   -0.384731  
O  0.504858  -3.5423     7.23008    0.402459     0.637832   -0.41321   
C  1.45272   -3.02258    4.08113    0.729599    -1.35532    -0.387822  
C  1.25897   -2.31832    2.91728   -0.552455    -0.504459    0.7772    
C  0.951196   1.43803   -0.836624   0.000106279 -0.128624    0.28769   
C  1.03424    2.18103   -1.9988    -0.91251      0.366713    1.33907   
H  1.22081    0.478261  -5.52854   -0.264788    -0.12947    -0.145068  
H  1.95882    1.85378   -6.30225    0.26607     -0.00453353 -0.118298  
H  0.231202   1.78887   -6.2078    -0.131827     0.0449755   0.476016  
H  2.06172    4.0274    -5.38045   -0.636133    -0.948737    0.897373  
H  0.849093   4.23613   -4.05803    0.183325     0.169365   -0.161994  
H  2.51971    3.73913   -3.68239   -0.193629     0.0573322  -0.0936984 
H  1.76352   -0.321741  -4.12674   -0.123392    -0.14775     0.56445   
H  1.48376   -1.6251    -2.09719    0.309974    -0.779018    0.0698892 
H  1.47676   -1.8081     0.264346  -0.159436     0.221861   -0.0481038 
H  1.12825    0.816405   1.81742    0.107802    -0.524877   -0.00134803
H -0.185487   0.420499   4.22195   -0.1855       0.927016    0.0442438 
H  0.0806782 -0.872492   6.27549    0.126343    -0.050755   -0.244701  
H  1.974     -3.9935     4.0659    -0.330884     0.485254   -0.0564505 
H  1.51642   -2.80219    1.99774    0.205986     0.100381   -0.173149  
H  0.702595   1.97882    0.0673083  0.13615     -0.161545    0.0642028 
H  0.753035   3.23617   -1.91335    0.381775    -0.441489   -0.313161  
36
Energy=-233.061885397 Properties=species:S:1:pos:R:3:forces:R:3
C -4.12731   1.88091   -0.67023    -0.781977   -0.30439    -0.548311  
N -3.21376   1.37489   -1.67177    -0.184236   -0.00502003  0.12028   
C -3.7466    0.971727  -2.94615    -0.15162    -0.0963347  -0.704837  
C -1.92148   1.03563   -1.34036    -1.333      -0.081266    0.235739  
C -1.58393   0.807596  -0.00499707 -0.0960965   0.0833058   0.330192  
C -0.29325   0.551953   0.365434   -0.00213718  0.00259927 -0.567019  
C  0.723298  0.425105  -0.589409    0.155245   -0.278967    0.420656  
C  2.08997   0.0699991 -0.178284    0.74192     0.217724   -0.0419596 
C  2.5456   -0.352691   1.02551    -2.09057    -0.12628     0.643307  
C  3.82686  -0.770706   1.58996     0.445177   -0.0683059  -1.67172   
C  4.8645    0.155956   1.5307      0.523988   -0.686447    0.574982  
C  6.15547  -0.225175   1.80301     0.987245   -0.0909391   0.282927  
C  6.47147  -1.57387    2.03859    -0.259009    0.868195   -0.374851  
N  7.81426  -2.02624    2.11577     1.27808    -0.183212   -0.438597  
O  8.6017   -1.36428    2.76814    -0.234629    0.0477633   0.0205533 
O  8.15073  -3.01411    1.46673    -0.728498    0.524426    0.568379  
C  5.44557  -2.47952    2.11601    -0.0784859  -1.36963     0.0704795 
C  4.14018  -2.09733    1.92113    -0.308968    0.466144    0.171259  
C  0.342634  0.611252  -1.93116     0.496661   -0.0850268   0.21983   
C -0.957968  0.884891  -2.30952     1.40608     0.329307   -0.625007  
H -3.77611   1.67488    0.325284   -0.0618266   0.235239    0.172318  
H -5.0871    1.37684   -0.782786   -0.162881   -0.212119    0.0331452 
H -4.36466   2.95021   -0.763547    0.476264   -0.0333393  -0.183029  
H -4.10238  -0.101718  -3.03733     0.304225    0.902254    0.549741  
H -4.58312   1.62998   -3.21879     0.207013   -0.199226    0.0675327 
H -2.95483   1.0884    -3.70294    -0.53664     0.00577048  0.138634  
H -2.37555   0.829588   0.741913    0.606608   -0.0365767  -0.0280565 
H -0.063519  0.480138   1.39649     0.166736   -0.22476     0.705348  
H  2.7886    0.205121  -1.0032      0.165161   -0.220669    0.17642   
H  1.7846   -0.471501   1.81738    -0.0383984  -0.0299091  -0.415771  
H  4.65319   1.17595    1.36233    -0.1991      0.776303   -0.353055  
H  6.96063   0.507662   1.7968     -0.145114   -0.198471   -0.0436951 
H  5.69834  -3.53971    2.27961    -0.233491    0.591474    0.00141218
H  3.38154  -2.83974    2.05984    -0.393604   -0.0984074  -0.210418  
H  1.08002   0.575588  -2.72257     0.155115   -0.140527    0.144862  
H -1.10755   1.12874   -3.36681    -0.0952384  -0.280687    0.55833   
36
Energy=-232.773637134 Properties=species:S:1:pos:R:3:forces:R:3
C  3.06672    1.12701    -5.25808   0.708318    0.538551   0.200081 
N  2.26939    1.95847    -4.38285  -0.501985    0.246231  -0.628497 
C  2.12698    3.35083    -4.71583  -0.100705    0.656443  -0.581705 
C  1.84823    1.51439    -3.14983   0.995646    0.158666  -1.03156  
C  2.48465    0.426855   -2.54869   0.337578   -0.291937  -0.34798  
C  2.03667   -0.0902417  -1.36532  -0.366974    0.47046   -0.0457548
C  0.976301   0.503985   -0.66984   0.181293   -0.341031   0.21735  
C  0.553533  -0.00975019  0.641533 -0.405557   -0.249629   0.762706 
C  1.10825   -0.989714    1.39476   2.0482      0.113861  -0.819262 
C  1.00666   -1.56171     2.76813  -2.01462     1.67306   -0.380691 
C  0.208606  -2.69562     2.89563   0.578704    0.0462441  0.840429 
C -0.278425  -3.0704      4.12378  -0.257681   -0.386184   0.873275 
C -0.0743648 -2.26156     5.25448  -0.437508   -0.602898  -1.4469   
N -0.772433  -2.52881     6.46119  -0.00273472 -0.396058   1.99498  
O -1.76909   -1.8836      6.73363   0.388314   -0.172121  -0.566151 
O -0.277185  -3.34826     7.23164  -0.313925    0.372882  -0.829469 
C  0.728017  -1.15737     5.12945   0.268561    0.782907   1.11806  
C  1.28485   -0.813082    3.92136   0.118828   -0.328243  -0.524782 
C  0.387334   1.6285     -1.27683  -0.110675   -0.26747    0.461917 
C  0.826734   2.14595    -2.48048  -1.41603    -0.0155981  0.717906 
H  2.62848    0.154034   -5.39263  -0.397442   -0.341805  -0.0950976
H  4.05267    0.97699    -4.81836   0.38023    -0.0969178  0.0708597
H  3.26827    1.57952    -6.23944  -0.537866    0.0975522  0.359864 
H  1.65272    3.58298    -5.72      0.312989   -0.646427   0.947982 
H  1.53047    3.84597    -3.9371    0.361504   -0.0584384 -0.462303 
H  3.12213    3.82234    -4.7403   -0.099191    0.0253064  0.0132668
H  3.3568    -0.00106745 -3.03987  -0.367747   -0.0709242  0.184674 
H  2.48649   -0.973007   -0.991949  0.40461    -0.51645    0.36506  
H -0.346649   0.495314    0.989999  0.129626   -0.0895843  0.254512 
H  2.02071   -1.45843     0.984843 -0.282987    0.202971  -0.354065 
H  0.0457456 -3.32357     2.06344  -0.31326    -0.355169  -0.762726 
H -0.868181  -3.9794      4.23007   0.076902    0.24462   -0.0587026
H  0.868715  -0.513421    6.01274   0.0770783  -0.340695  -0.527101 
H  1.95382    0.0224793   3.90532   0.028232    0.354929  -0.295009 
H -0.467223   2.1142     -0.823873  0.060249   -0.092073   0.225973 
H  0.213665   2.94558    -2.90994   0.47003    -0.325034   0.148861 
36
Energy=-232.368910757 Properties=species:S:1:pos:R:3:forces:R:3
C  7.04622  -0.384082  0.165402  0.297334    0.704223     0.484556 
N  6.06954   0.560974 -0.330926  0.289041   -0.147076    -0.741014 
C  6.52076   1.87271  -0.712499  0.624867    0.505634    -0.338984 
C  4.71881   0.315752 -0.229474  1.37394     0.0544464    0.503774 
C  4.25189  -0.635219  0.6798    0.410398   -0.433321     0.143572 
C  2.92611  -0.961548  0.744981  0.0495097   0.292592    -0.516195 
C  1.97596  -0.293786 -0.037642 -0.772181    0.997177     1.21642  
C  0.543186 -0.500828  0.316745  0.384393   -0.248187    -1.13141  
C -0.501921  0.335692  0.108477  0.251469   -0.355718    -3.01835  
C -1.91749  -0.167802 -0.209595  1.52572     1.13517      3.11717  
C -2.88427   0.19453  -1.14393   0.648271   -0.424645     0.464741 
C -4.21629  -0.019291 -0.887007 -0.97463    -0.168423     0.302626 
C -4.63772  -0.504539  0.362499  0.627675    0.792851    -0.921595 
N -6.00438  -0.52176   0.745504 -1.90706     0.400156    -0.399945 
O -6.58788  -1.59036   0.70715   0.395252    0.0998184    0.238796 
O -6.57      0.538031  1.0049    0.91167    -0.738144    -0.142518 
C -3.68292  -0.878803  1.27187  -0.197687   -0.754001     1.35724  
C -2.34353  -0.741446  0.997549 -0.922342   -0.550901    -0.339895 
C  2.47135   0.694166 -0.908502 -0.508458    0.0232213    0.145621 
C  3.81253   1.01719  -0.989078 -1.2481     -0.0465267   -1.16665  
H  6.68141  -1.39504   0.12397  -0.160749   -0.313302    -0.314389 
H  7.26032  -0.16266   1.21091   0.111694   -0.00230563   0.443574 
H  8.02315  -0.323838 -0.335025 -0.505688    0.157296    -0.32132  
H  7.33749   1.91646  -1.49876  -0.879318   -0.493455     0.680893 
H  5.66352   2.45227  -1.08216   0.562944   -0.123026     0.195047 
H  6.93008   2.38743   0.171113 -0.0274781   0.0224022   -0.084219 
H  4.96804  -1.11101   1.34746  -0.326415   -0.00950097  -0.211349 
H  2.62695  -1.75473   1.37932  -0.326423   -0.418704     0.636089 
H  0.359532 -1.52385   0.643153 -0.140463    0.124236    -0.10777  
H -0.246091  1.3576   -0.224024 -0.374676   -0.545345     0.0672857
H -2.59394   0.554834 -2.09223   0.263309    0.513058    -0.726222 
H -4.9692    0.226177 -1.63417   0.228802   -0.000889242  0.173615 
H -4.01658  -1.23883   2.25864   0.247692    0.103009    -0.528322 
H -1.6495   -1.11292   1.723     0.269675    0.19718      0.157968 
H  1.80506   1.22108  -1.57916  -0.192431   -0.047269     0.177949 
H  4.08985   1.71385  -1.78748  -0.00956621 -0.30173      0.503201 
36
Energy=-232.746390985 Properties=species:S:1:pos:R:3:forces:R:3
C  4.69404  -4.29772   1.71709     0.294349  -0.21157   -0.437742  
N  4.82386  -3.17029   0.819731   -0.584683   0.118005  -0.590089  
C  6.13824  -2.72125   0.44461     0.715367  -0.15279   -0.5284    
C  3.74555  -2.35943   0.546522    0.693919  -0.575912   0.889246  
C  2.62787  -2.38484   1.38277     0.0325225 -0.466144   0.284528  
C  1.50922  -1.65511   1.09204     0.251232   0.0964833 -0.619915  
C  1.47397  -0.78994  -0.00861287  0.611306   0.868301   0.768365  
C  0.300518  0.120129 -0.0720416  -0.727602   0.806833  -1.21917   
C  0.230094  1.47301  -0.0838382   2.41796   -0.221746  -0.294845  
C -0.744237  2.53345  -0.412218   -1.27204   -1.86269   -0.19676   
C -1.69692   2.80155   0.567285   -0.231095   0.866014  -0.627655  
C -2.83235   3.51013   0.259537   -0.78763    0.632035   0.00772491
C -3.10862   3.88315  -1.06669     0.116957  -0.377826   0.882469  
N -4.36303   4.4308   -1.44093    -1.22983   -0.0248495 -0.276506  
O -4.96034   5.10647  -0.622067    0.248515  -0.0371267  0.0193256 
O -4.8329    4.14506  -2.54        0.769035   0.1953     0.6121    
C -2.1598    3.63541  -2.02431     0.0861248  0.187593  -1.36094   
C -0.984277  2.99462  -1.71509     0.358968  -0.0553058  0.444258  
C  2.63367  -0.748783 -0.804376   -0.619711   0.531874   0.0768534 
C  3.76164  -1.49598  -0.523317   -0.649022   0.392777  -1.35521   
H  5.04213  -4.03819   2.70112     0.0847166  0.100827   0.733539  
H  5.31978  -5.11584   1.36063     0.260485  -0.0197554 -0.159377  
H  3.68592  -4.73079   1.78492     0.227449   0.557906  -0.242246  
H  6.18912  -2.01722  -0.443605   -0.391611  -0.87599    1.20726   
H  6.62101  -2.22514   1.29796     0.0802994  0.0310551 -0.100947  
H  6.74547  -3.5969    0.165772   -0.0477822  0.177589   0.115666  
H  2.66642  -2.99584   2.28289    -0.202186   0.184943  -0.297746  
H  0.649798 -1.77608   1.69849    -0.61568    0.147295   0.540792  
H -0.596798 -0.469133 -0.257622   -0.235826   0.29978    0.104429  
H  1.17639   2.00938   0.10888     0.126318  -0.492073  -0.0642634 
H -1.51061   2.53809   1.57191     0.0870452 -0.444133   0.761126  
H -3.55736   3.75509   1.03396     0.0961192 -0.097605  -0.219369  
H -2.38845   3.90984  -3.06694     0.23627   -0.0850759  0.584657  
H -0.257997  2.89033  -2.49457     0.281108  -0.354465  -0.122142  
H  2.66633  -0.140023 -1.69863    -0.196441   0.186922   0.121952  
H  4.55272  -1.47161  -1.28047    -0.284935  -0.0264777  0.559026  
36
Energy=-232.734868521 Properties=species:S:1:pos:R:3:forces:R:3
C -0.112878  2.54584    5.09989    0.205757     0.219751  -0.221778 
N -0.789311  1.64687    4.19065    0.000617648  0.326503   0.250511 
C -2.02277   1.05171    4.63147   -0.791838    -0.0388082  0.497367 
C -0.163669  1.15663    3.06675   -0.0551669    0.276849   1.3568   
C  1.22646   1.22771    2.95886    0.127826     0.372494   0.178739 
C  1.86984   0.827004   1.82136   -0.409853    -0.419641  -0.456691 
C  1.16696   0.251617   0.755492  -0.513572    -1.27456   -0.0675035
C  1.8589   -0.475306  -0.344589   0.107486     0.778451  -1.32368  
C  1.44176  -0.454452  -1.63337   -1.2347       1.55802    0.229016 
C  1.9636   -0.747434  -2.99259    1.63838     -0.933079   1.60731  
C  1.78889  -2.05549   -3.43684    0.278142     0.431557  -1.00059  
C  2.53264  -2.5408    -4.48438    0.396467    -0.525796  -0.638791 
C  3.5575   -1.76807   -5.05612   -0.465744    -0.886897   0.671793 
N  4.49657  -2.32686   -5.96248   -0.170513    -1.01792   -1.14886  
O  5.03684  -1.58245   -6.76111    0.0977372    0.139278   0.397838 
O  4.64622  -3.54654   -5.98087   -0.158634     0.790034   0.371517 
C  3.71319  -0.474636  -4.63012    0.729017     1.10536   -0.436877 
C  2.92388   0.0485741 -3.63447   -0.506926    -0.0461131  0.149838 
C -0.227295  0.14794    0.914111   0.234707     0.0528465 -0.277932 
C -0.884188  0.565501   2.05592   -0.474272     0.0230604 -1.54429  
H -0.520209  2.44865    6.09059   -0.0780259   -0.201849   0.402127 
H -0.268557  3.57873    4.7887    -0.175481     0.267697  -0.13974  
H  0.979726  2.43074    5.13754   -0.486344    -0.256565   0.200998 
H -2.7132    1.70967    5.24593    1.02156     -0.295632  -0.846537 
H -2.58228   0.700938   3.75323    0.0447794    0.16731    0.561254 
H -1.7972    0.181022   5.2673    -0.136335    -0.0249502 -0.0280446
H  1.79473   1.60422    3.80758    0.033478    -0.0803069 -0.586751 
H  2.91362   0.986406   1.74301    0.837455    -0.134541  -0.0571479
H  2.81228  -0.938486  -0.0928251 -0.133322     0.227624  -0.0410335
H  0.467999  0.0326838 -1.81988    0.128076     0.0354935  0.488367 
H  1.02179  -2.6542    -3.02882   -0.49604     -0.527334   0.508994 
H  2.36733  -3.54988   -4.85829    0.124999     0.20662    0.116906 
H  4.53146   0.121815  -5.06526   -0.535685    -0.257079   0.209456 
H  3.05253   1.08373   -3.39394    0.0304949    0.21581    0.437335 
H -0.84465  -0.242432   0.115469   0.215636    -0.184578  -0.0330284
H -1.97846   0.545465   2.01288    0.569834    -0.0891079  0.213118 
36
Energy=-232.584821673 Properties=species:S:1:pos:R:3:forces:R:3
C  0.609833  -3.69372   4.38376    0.688542  -0.51749    -0.0521896 
N  0.419438  -3.79628   2.95325   -0.0589136 -0.561189    0.418064  
C  0.139568  -5.09945   2.41121   -0.0331535 -0.744724   -0.341465  
C  0.732815  -2.75691   2.10685    0.376265  -0.81577     1.08748   
C  1.58815   -1.74209   2.54008   -0.113806  -0.0621242   0.564427  
C  1.85168   -0.654761  1.75478   -0.153964   0.0847163  -0.85828   
C  1.34167   -0.559406  0.454025   0.0342198 -1.17127    -1.06502   
C  1.80407    0.437349 -0.545189  -0.615011   0.913764    0.2478    
C  0.980176   1.36772  -1.08463   -0.0479135  1.75547     2.35206   
C  1.44897    2.75546  -1.5573    -0.522654  -3.3676     -1.72456   
C  0.876414   4.02291  -1.48911    0.491773  -0.465975    0.0881719 
C  1.18039    4.97633  -2.42965    0.21083    0.578769   -0.379147  
C  1.98578    4.66137  -3.53711   -1.07242    0.371858    0.532647  
N  2.10215    5.55087  -4.63757    0.603818   1.25639     0.00744289
O  2.67896    5.16854  -5.64004   -0.249592  -0.217475    0.104161  
O  1.71336    6.7076   -4.49204   -0.10905   -0.718049    0.0126069 
C  2.56358    3.41959  -3.59041    1.08411   -0.830521   -0.957205  
C  2.32863    2.48083  -2.61491    0.591868   1.04571    -0.254446  
C  0.523199  -1.62161   0.0277802  0.0485953  0.32516    -0.0254464 
C  0.24145   -2.71577   0.823407  -0.998289   0.522276   -1.00262   
H  0.21228   -2.7739    4.77455   -0.375112   0.369503    0.0555297 
H  1.67608   -3.70416   4.60951    0.384024   0.00571337  0.207953  
H  0.199741  -4.54242   4.94942   -0.253467   0.243901   -0.561717  
H  0.614851  -5.98795   2.93259   -0.347259   1.26559    -0.157366  
H -0.947969  -5.25603   2.39901    0.0830725 -0.252522   -0.0149924 
H  0.504767  -5.13324   1.37259   -0.14036   -0.0661823   0.31604   
H  2.05183   -1.83683   3.52042   -0.215227   0.275115   -0.277556  
H  2.42769    0.137197  2.15732    0.626646   0.562737    0.133602  
H  2.86828    0.458646 -0.777212  -0.145338   0.100227    0.426887  
H -0.0860955  1.29071  -0.806361   0.557195   0.219157   -0.1998    
H  0.273532   4.28681  -0.664327  -0.708806   0.119835    0.607146  
H  0.764795   5.97973  -2.35322    0.055846  -0.277597   -0.0619556 
H  3.17726    3.16834  -4.47071   -0.279612   0.145275    0.511885  
H  2.86144    1.55472  -2.68119   -0.149412  -0.327853   -0.0198322 
H  0.0538362 -1.59791  -0.947147   0.241789   0.15012    -0.0814975 
H -0.502526  -3.41586   0.428352   0.510766   0.0850584   0.361202  
36
Energy=-232.681115794 Properties=species:S:1:pos:R:3:forces:R:3
C  6.20643   1.27037    2.45506    0.105505  -0.280535   0.22019   
N  5.92845   0.532852   1.24192   -0.218936   0.26133    0.0753768 
C  6.99297   0.371152   0.287398   0.473432  -0.215274  -0.466173  
C  4.63514   0.249767   0.864921   0.856      0.902365   0.3693    
C  3.57472   0.955074   1.43694    0.0802666  0.252593   0.333435  
C  2.27658   0.640538   1.14656    0.322112  -0.303934  -0.437022  
C  1.96338  -0.343431   0.200572  -0.179688   0.775795   0.238932  
C  0.547593 -0.570922  -0.134066  -0.9453    -0.648617  -0.636735  
C -0.500071  0.285459  -0.200401   1.26002    1.87865   -0.337513  
C -1.90156   0.334254  -0.72293    0.997849  -2.63423    0.176549  
C -2.91327   0.21149    0.225895  -0.470277   0.380332  -0.820113  
C -4.17656  -0.175593  -0.148641  -0.827663  -0.268873  -0.119973  
C -4.44674  -0.560191  -1.47281    0.234757   0.204781   1.47172   
N -5.68757  -1.16281   -1.8063    -1.16542   -0.408751  -1.12864   
O -6.04221  -2.16698   -1.21494    0.311835   0.506572   0.240702  
O -6.31998  -0.682921  -2.74446    0.595068  -0.113868   0.616179  
C -3.45438  -0.419009  -2.40767   -0.223373  -0.0760618 -1.42223   
C -2.20685   0.0403544 -2.06016    0.158352   0.264709   0.396538  
C  3.05439  -1.00246   -0.395443  -0.768238  -0.175495   0.00404021
C  4.36835  -0.698635  -0.0940923 -0.642855  -1.25552   -0.463053  
H  6.71101   2.1919     2.22481    0.140018   0.646227  -0.0676492 
H  6.87397   0.689086   3.09102    0.266101  -0.232349   0.00741559
H  5.33223   1.47702    3.08872    0.284243  -0.156405  -0.530759  
H  7.00923   1.09244   -0.588191  -0.292902  -0.360401   0.998726  
H  7.96204   0.439947   0.800782  -0.297952  -0.0016768 -0.146449  
H  6.90783  -0.633576  -0.15591    0.289907   0.316646   0.153126  
H  3.8024    1.77261    2.11871   -0.34959   -0.294133  -0.181467  
H  1.5023    1.13436    1.67348   -0.628275   0.426411   0.215147  
H  0.397163 -1.62673   -0.35651   -0.347643   0.0778143 -0.306667  
H -0.278255  1.34187    0.0343396  0.404688  -0.282026   0.241734  
H -2.73817   0.500281   1.22556    0.250528   0.0300146  0.862823  
H -4.97763  -0.231939   0.586539   0.211663  -0.0617813 -0.150426  
H -3.66271  -0.74152   -3.44074    0.157752   0.31651    0.525466  
H -1.4976    0.189504  -2.84798    0.461272  -0.142279  -0.0166853 
H  2.89283  -1.80704   -1.10106   -0.241228   0.0911953 -0.0671574 
H  5.12461  -1.36017   -0.530133  -0.262028   0.580261   0.151309  
36
Energy=-232.79930537 Properties=species:S:1:pos:R:3:forces:R:3
C  1.5779   -2.79626    5.00966   0.25807    0.208473  -0.478595 
N  0.511078 -2.65171    4.04367  -0.338299   0.132022  -0.197266 
C -0.664048 -3.46517    4.20912  -0.909424  -0.178339   0.280902 
C  0.69436  -1.98961    2.85081   0.562184  -0.854653   0.799347 
C  1.98702  -1.74846    2.38173   0.202106  -0.0602247  0.519891 
C  2.20359  -1.02103    1.24491  -0.645238   0.321299  -0.626408 
C  1.13585  -0.563413   0.462796 -1.07319   -0.808826   0.0145495
C  1.27203   0.0105904 -0.896892  0.514614   1.20698    0.501265 
C  1.21815   1.34311   -1.13535   1.51515   -2.51691    0.665719 
C  1.63638   1.84531   -2.45494  -1.72004    1.63399    0.656158 
C  2.77292   1.69342   -3.24496  -0.88301   -0.238206   0.228134 
C  2.93298   2.44012   -4.38638   0.0607047  0.511856  -0.739556 
C  2.01113   3.44624   -4.72143   1.13932   -0.73304    0.645847 
N  2.30199   4.37216   -5.75745  -0.428256   0.471325  -1.77281  
O  2.32844   5.56343   -5.50444   0.0175746 -0.547976   0.350767 
O  2.41605   3.93      -6.89843   0.247464   0.0232757  0.879396 
C  0.883963  3.57929   -3.953    -1.05314    1.25793   -0.119599 
C  0.674024  2.78599   -2.85087   0.374409   0.18813   -0.901525 
C -0.154788 -0.864871   0.93527   0.242437   0.148393  -0.197359 
C -0.379115 -1.58688    2.09198  -0.844199   1.1411    -0.523384 
H  1.20284  -3.22739    5.92087  -0.23256   -0.283356   0.207109 
H  1.99412  -1.82139    5.26332  -0.132764   0.278846  -0.0383134
H  2.43877  -3.37941    4.65288  -0.287031  -0.31423   -0.0110909
H -1.5149   -3.26519    3.48576   1.36492   -0.14492    0.730685 
H -0.397005 -4.52826    4.13214  -0.133303   0.0140635 -0.0177689
H -1.07861  -3.28534    5.21363   0.0210857 -0.141084  -0.136068 
H  2.82688  -2.16046    2.93843  -0.168143   0.361445  -0.211391 
H  3.19878  -0.779362   0.976199  0.736015   0.0586502 -0.421092 
H  1.48016  -0.676788  -1.71606   0.031641   0.089363   0.259904 
H  1.00574   1.98386   -0.26092   0.115957  -0.0473192 -1.0405   
H  3.4769    0.940619  -3.01896   0.674996  -0.535857   0.34454  
H  3.80169   2.29223   -5.02578  -0.178829   0.0589508  0.212707 
H  0.173575  4.38313   -4.20569   0.295292  -0.498426   0.106363 
H -0.256025  2.8959    -2.33234  -0.0946495 -0.0118659  0.34803  
H -1.03077  -0.505211   0.411202  0.165249  -0.0132257 -0.239425 
H -1.42197  -1.6528     2.4203    0.582881  -0.177639  -0.0791614
36
Energy=-232.672391744 Properties=species:S:1:pos:R:3:forces:R:3
C -4.37535  -4.88974  -0.356297   0.381978  -1.16178    -1.95319  
N -4.53089  -3.62467   0.277946  -4.88341   -2.58943     0.195738 
C -4.91064  -4.0849    1.63319   -0.306254   1.68881     0.455224 
C -3.58422  -2.69378   0.130361   2.69142    2.19066     0.370296 
C -3.79532  -1.4275   -0.437634  -1.5574    -1.25661     0.366098 
C -2.82099  -0.490473 -0.420384   0.605525   1.65451    -0.32561  
C -1.57867  -0.666257  0.167914   0.795624  -1.19281     0.618219 
C -0.484199  0.292012  0.179762   0.021084   0.0671187   0.713239 
C -0.535408  1.50855  -0.396159   0.895222  -0.242575    0.0579013
C  0.529967  2.49119  -0.469735  -0.221924   0.971463    0.301399 
C  1.8784    2.19933  -0.160116  -0.850576   0.0330157  -0.147145 
C  2.82098   3.19891  -0.214715   0.705438   0.161618    0.598371 
C  2.46127   4.52997  -0.483113  -0.263679  -0.339566    0.0111827
N  3.42897   5.56641  -0.566972   0.372063   1.14443    -0.69428  
O  4.57754   5.30524  -0.245599  -0.312955   0.0917059   0.0305931
O  3.08363   6.66874  -1.03154    0.26472   -1.54106     0.780029 
C  1.12417   4.8543   -0.678645  -0.52941   -0.319455   -0.501625 
C  0.174227  3.85577  -0.743512   0.823295  -1.1358      0.694842 
C -1.35337  -1.94622   0.748449   0.130157   0.930807   -0.962291 
C -2.30349  -2.92322   0.658414  -0.101738   0.347526   -0.118299 
H -3.36684  -5.30841  -0.171647  -0.274173  -0.356699    0.147976 
H -4.43896  -4.79701  -1.45586   -0.0829806  0.0722145   0.215466 
H -5.17678  -5.60835  -0.028865   0.98976    0.699487   -0.555629 
H -5.67796  -4.90349   1.67177    0.845185   1.11747    -0.201186 
H -3.96707  -4.35843   2.00787    0.932001  -1.25016     1.43377  
H -5.22261  -3.23756   2.25707   -0.325828  -0.042195   -0.210751 
H -4.79786  -1.19341  -0.802087   0.397619  -0.0901405  -0.0636379
H -3.01263   0.485147 -0.85089   -0.205372  -0.0704845  -0.0932692
H  0.376311  0.020057  0.823352  -0.531063   0.0386711  -0.668641 
H -1.4368    1.77774  -0.882837  -0.592571   0.326032   -0.444522 
H  2.10083   1.17419   0.138188   0.252449   0.46812    -0.236349 
H  3.85689   2.98689   0.0792573 -0.406893   0.132987   -0.369182 
H  0.817627  5.87468  -0.843227   0.172813   0.102462    0.0208063
H -0.857334  4.11216  -0.856151  -0.306484   0.00805021 -0.195256 
H -0.377137 -2.1677    1.12692    0.269462  -0.0845115   0.322841 
H -2.07829  -3.9004    1.0094     0.206898  -0.573869    0.406868 
36
Energy=-231.418835796 Properties=species:S:1:pos:R:3:forces:R:3
C -5.10042   2.59453   -3.07575    1.13551   -0.0545087 -2.08647  
N -5.05018   2.54334   -1.6536    -3.51941    1.68827   -1.75975  
C -6.41535   2.05224   -1.34672    0.297052   0.253134   0.309501 
C -4.02579   1.92009   -1.06478    2.51716   -2.30663    1.76021  
C -3.1089    2.53868   -0.200307  -2.01161    0.883849  -0.545064 
C -2.18696   1.80917    0.467152   1.9204    -0.619461   1.37126  
C -2.08192   0.429231   0.395763   1.3383    -1.98556   -3.26896  
C -0.880822 -0.574535   0.532006  -1.51801    1.89967    3.2631   
C  0.435409 -0.552738   0.246832  -1.41966   -0.156425   0.428525 
C  1.44796  -1.38342    0.874122   1.14119   -0.0571449 -0.34306  
C  1.20591  -2.32441    1.90139   -0.0831778  0.797879  -0.815223 
C  2.25394  -3.04233    2.42753    0.502884  -0.233979   0.940777 
C  3.57957  -2.79835    2.03214   -0.792662   0.332077  -0.670019 
N  4.68046  -3.54724    2.52769    1.05416   -2.00763    0.416585 
O  4.99323  -3.37329    3.695     -0.111373   0.0462307 -0.531007 
O  5.21775  -4.39975    1.79643   -0.96291    1.71595    0.845368 
C  3.84706  -1.79819    1.10512   -0.223301  -0.141844  -0.531552 
C  2.80755  -1.1431     0.477452  -1.3207    -0.276136   1.11856  
C -3.00744  -0.209452  -0.476918   0.764655   0.627947   0.345208 
C -3.88409   0.531414  -1.21719   -0.0954379  0.182163   0.413885 
H -5.67457   3.47553   -3.42312    0.568152  -0.128415   0.205238 
H -5.66029   1.72688   -3.46999    0.396413  -0.0324911 -0.243547 
H -4.07407   2.57451   -3.5363    -0.854201   0.274406   0.320993 
H -6.60013   0.944944  -1.33563    0.390616   0.911062  -0.0331494
H -6.55427   2.52333   -0.417042  -0.838724  -0.141702   1.72695  
H -7.12315   2.5521    -2.02029    0.230669  -0.366574   0.0614024
H -3.22887   3.60749   -0.0106803  0.208109  -0.326543  -0.145979 
H -1.50003   2.30694    1.14113    0.127296   0.175904  -0.0934046
H -1.24796  -1.14557    1.40823    0.595664  -0.556941  -0.698789 
H  0.757529  0.116403  -0.508355   0.424537   0.506257  -0.535905 
H  0.17613  -2.41509    2.24881    0.512968  -0.302716  -0.011945 
H  2.07645  -3.73188    3.26269    0.0859286  0.143332  -0.528744 
H  4.85898  -1.56237    0.817671   0.104454  -0.0943773  0.0629352
H  3.01756  -0.348945  -0.206478   0.0176429  0.11932   -0.336153 
H -2.90454  -1.26137   -0.644845  -0.0995272 -0.386891  -0.033505 
H -4.4977    0.0449981 -1.93528   -0.483059  -0.381475  -0.378268 
36
Energy=-227.842079276 Properties=species:S:1:pos:R:3:forces:R:3
C -6.6139     0.774602  -1.28672   -0.410249    1.27748    1.17817  
N -5.90028   -0.426904  -1.5601    -3.17315    -0.642425  -2.16004  
C -5.89583   -0.4742    -3.04223    0.969561   -0.359992   0.448017 
C -4.73615   -0.647204  -0.943023   3.686      -0.364949   1.40352  
C -4.483     -1.7286    -0.08445   -1.67159     0.350589  -1.43699  
C -3.2374    -1.96064    0.387026   2.77573    -1.00871    1.59348  
C -2.12344   -1.20625    0.0548369  1.21037     5.89777   -1.98106  
C -0.546963  -0.400584   0.317724   0.854872   -5.41831    3.74974  
C  0.335952   0.600181   0.499914  -2.04543     0.144919  -0.437104 
C  1.70127    0.765632   1.04911    0.682355   -2.83978    0.765134 
C  2.8149     1.03798    0.22148   -1.38172     0.0102987  0.462477 
C  4.08711    0.866303   0.714036   0.933554   -0.291508  -0.0356147
C  4.31021    0.337107   1.99596   -0.820618    0.623744  -0.69763  
N  5.62552    0.221384   2.52146    1.90701    -1.61899    0.349814 
O  5.96421    0.950835   3.44009   -0.476177   -0.27832   -0.724088 
O  6.34055   -0.69706    2.07942   -1.06724     1.48994    0.345722 
C  3.22778   -0.0419671  2.78075   -0.154078    0.722164   0.337325 
C  1.94185    0.2257     2.35837    0.192411    0.163281  -1.74564  
C -2.36757   -0.107421  -0.816407  -1.65851    -0.264171  -0.0324799
C -3.638      0.180609  -1.2268    -0.340652   -0.258289  -0.210641 
H -7.60082    0.771384  -1.78918    0.281285   -0.171499   0.638541 
H -6.08587    1.64339   -1.7204    -0.0168173   0.231427   0.21227  
H -6.72384    0.960209  -0.182475   0.00860428 -0.321361  -0.996777 
H -5.4523    -1.37683   -3.54115   -0.415451    0.808409   0.893673 
H -6.93249   -0.368121  -3.18231   -1.29134    -0.562235  -1.19357  
H -5.46352    0.444776  -3.4583     0.46737    -0.155368  -0.149512 
H -5.2994    -2.4279     0.108349   0.331579    0.248322   0.122668 
H -3.06324   -2.81083    1.03567   -0.181886   -0.0960539  0.212654 
H -0.314379  -1.4185     0.689737   2.08272     0.58788    0.131905 
H  0.0152983  1.58041    0.258756  -0.675989    1.18071   -0.68051  
H  2.59951    1.35433   -0.799747   0.360937   -0.0578743  0.318705 
H  4.95135    1.02328    0.0560591 -0.376551    0.121612   0.382899 
H  3.37358   -0.490435   3.7502     0.154278   -0.0151243  0.041105 
H  1.11178   -0.101299   2.94711   -0.289307    0.0152235  0.144979 
H -1.5614     0.565067  -1.02417   -0.345432    0.290375  -0.745515 
H -3.81307    1.06131   -1.7947    -0.106449    0.560824  -0.505625 
36
Energy=-229.767290433 Properties=species:S:1:pos:R:3:forces:R:3
C -4.18522   -3.45016   -3.68197  -1.5734     -1.13164    0.404492 
N -2.86316   -2.92316   -3.63661  -0.581544   -0.428033  -3.40516  
C -2.88089   -1.92462   -4.73327   0.295665    0.772682   0.561585 
C -2.37899   -2.51336   -2.46096   1.2245      1.60951    3.41496  
C -1.24058   -3.04973   -1.83888  -1.08455    -0.551259  -1.84181  
C -0.73238   -2.48474   -0.720766  1.89728     1.10329    2.36305  
C -1.2421    -1.34415   -0.121101 -1.49941     5.17734   -1.12627  
C -1.04996    0.0785813  0.808247  1.95182    -4.05427    1.81144  
C -0.440895   1.27896    0.857047 -1.30375     0.589605  -0.564533 
C -0.166273   2.20493    2.00722   0.650472   -2.53701    0.825933 
C  0.0828278  3.59532    2.07124  -0.520249   -1.25621   -0.803968 
C  0.648041   4.1341     3.20298   0.572343    0.548712   0.180657 
C  1.07077    3.32131    4.26779  -0.178717   -0.0328828 -0.446174 
N  1.63176    3.87255    5.45064   0.272225   -0.254736   1.38101  
O  1.70853    5.08779    5.54003   0.0811319  -0.341679  -0.107277 
O  1.95171    3.09843    6.37182  -0.360623    0.952288  -1.41028  
C  0.936594   1.94129    4.17406  -0.669561   -0.468207  -0.0243422
C  0.26959    1.384      3.10252   0.301451    1.52206   -0.272158 
C -2.39602   -0.790325  -0.743859  0.0244233  -1.51485    0.203687 
C -2.96216   -1.40657   -1.82326  -0.00282176 -0.340954   0.0171413
H -4.18863   -4.55416   -3.59448   0.0238044   0.421477   0.423971 
H -4.64105   -3.24977   -4.66876   0.0415969  -0.334863   0.578676 
H -4.84567   -2.9814    -2.90097   0.284704   -0.570575  -0.456758 
H -2.1893    -1.04243   -4.67142  -0.466968   -1.09019    0.182232 
H -2.66919   -2.58572   -5.52299   0.780878   -0.126341  -1.69913  
H -3.91051   -1.59215   -4.91735   0.363058    0.769685   0.246257 
H -0.725742  -3.87195   -2.34047  -0.222472    0.149853   0.398854 
H  0.156451  -2.90703   -0.267393  0.151787   -0.145921  -0.0904839
H -1.33697   -0.435089   1.74762  -0.041571    0.988394   0.0783827
H -0.314214   1.79666   -0.058243  0.583365    0.208611  -1.06751  
H -0.170389   4.1788     1.18535   0.0931185   0.0757375  0.455784 
H  0.893423   5.20339    3.2327   -0.299572   -0.475902   0.121213 
H  1.29254    1.29326    4.95866   0.108864    0.140228   0.144614 
H  0.201758   0.320826   3.01528  -0.100245   -0.196469   0.0636082
H -2.88736    0.0307144 -0.26449  -0.275103    0.402269  -0.13439  
H -3.87829   -1.03465   -2.21206  -0.521931    0.420239  -0.407305 
36
Energy=-229.167193746 Properties=species:S:1:pos:R:3:forces:R:3
C -5.08122   -4.04315    0.391078   -1.77345     0.677804    1.77433  
N -3.71149   -4.30861    0.107742   -2.06211    -4.11681    -0.476738 
C -3.82873   -5.02144   -1.18548     1.98621     0.149359   -0.403048 
C -2.81784   -3.32272    0.225756    2.53496     2.67774    -0.248616 
C -1.71318   -3.34972    1.09158    -1.24914    -1.78968    -0.736473 
C -0.776497  -2.37586    1.04842     2.32675     1.95697     0.554629 
C -0.793038  -1.31526    0.156678   -4.23048     3.92668    -1.44523  
C -0.50759    0.35802   -0.0784661   4.28665    -3.47412     2.42305  
C -0.802062   1.6419     0.202972    0.702251   -2.42028     0.0617201
C  0.190169   2.71119    0.185148   -0.836341    1.53078    -0.570235 
C  1.58109    2.63744    0.428509   -1.21626    -0.505346   -0.199344 
C  2.34512    3.77868    0.362023    0.601854    0.426532    0.626509 
C  1.76176    5.03829    0.147022   -0.00605474 -0.769409   -0.29316  
N  2.5557     6.20864    0.00551965  1.13368     1.1092      1.35677  
O  2.18559    7.07908   -0.766514    0.0818326  -0.610945    0.21794  
O  3.5366     6.33815    0.761356   -1.12606    -0.479393   -1.1818   
C  0.382072   5.14353    0.0180343  -0.321143   -0.200012   -0.550776 
C -0.394978   4.00462   -0.0344444   1.21445    -0.820417    0.898984 
C -1.90797   -1.27792   -0.727406   -0.117805   -0.857662    0.744823 
C -2.89927   -2.21238   -0.629961    0.178196   -0.339566   -0.154181 
H -5.29631   -2.95697    0.37031    -0.149021   -0.217366   -0.214175 
H -5.34286   -4.35706    1.41806     0.066809   -0.0341301  -0.14927  
H -5.75429   -4.60144   -0.316866    0.128332    0.834547    1.39098  
H -3.78051   -6.14201   -1.13674    -0.0148067   1.11964     0.259156 
H -4.75944   -4.64149   -1.49359    -0.752616   -0.613043   -1.81262  
H -3.11361   -4.63894   -1.92495     0.42878    -0.408657    0.222889 
H -1.58549   -4.22862    1.72714    -0.020244    0.4134     -0.0879609
H  0.0755988 -2.42649    1.71571    -0.0449069  -0.0416653   0.294293 
H  0.545934   0.0548387 -0.242216    0.138993    1.64741    -0.675138 
H -1.79757    1.8596     0.491736   -0.695073    0.532145    0.139897 
H  1.98084    1.65647    0.687899    0.124896    0.445021   -0.189838 
H  3.41431    3.73288    0.605364   -0.451262    0.0556432  -0.339615 
H -0.0935545  6.10323   -0.104353    0.147361    0.146046   -0.0221601
H -1.45861    4.0911    -0.0956208  -0.280517   -0.00480479 -0.191887 
H -2.0208    -0.427461  -1.36717    -0.17449     0.0463564  -0.471199 
H -3.76983   -2.11036   -1.23038    -0.560211    0.00801302 -0.552514 
36
Energy=-229.832351639 Properties=species:S:1:pos:R:3:forces:R:3
C -6.60961   1.14766   -0.875279  -0.288203   2.68436   -0.789472 
N -6.13607   0.165472   0.0401668 -4.96865    0.0549655 -1.05592  
C -6.9049   -0.996367  -0.46423    0.402154  -0.676589   1.32588  
C -4.82043   0.0384797  0.233773   3.65664   -0.929987   0.0652038
C -4.17875   0.204392   1.47125   -2.27106   -0.388907  -0.28472  
C -2.86508  -0.0816364  1.61312    2.54519   -0.19398    0.94987  
C -2.06089  -0.581467   0.601291   1.24061    2.34765   -4.31536  
C -0.517959 -0.449128   0.123982  -0.542721  -2.06976    4.13542  
C  0.451423  0.475339  -0.017168  -0.288283   1.30127    1.22292  
C  1.92184   0.518948   0.277226  -0.411893  -3.29128   -1.49852  
C  2.8659    1.51196   -0.0720736 -1.56909   -0.462264   0.238693 
C  4.20704   1.20882   -0.0642331  0.790239   0.0385258 -0.141436 
C  4.66102  -0.094957   0.195008  -0.844685   0.858726   0.0249933
N  6.05064  -0.38648    0.247793   1.79374   -1.38673   -0.843819 
O  6.69482  -0.035142   1.22365   -0.624987   0.111812  -0.634376 
O  6.52878  -1.07081   -0.675939  -0.863078   1.06024    1.26493  
C  3.74036  -1.1092     0.429414  -0.154874  -0.0696624  0.591735 
C  2.39801  -0.810401   0.541186   0.656042   1.38952   -0.595295 
C -2.70097  -0.755191  -0.658152   0.0262741  0.461942   0.824726 
C -4.00544  -0.387613  -0.827343  -0.113371  -0.311987   0.289765 
H -5.7747    1.65249   -1.39926   -0.264646  -0.185493  -0.106063 
H -7.13554   1.96216   -0.344554  -0.0210821 -0.156367  -0.0674088
H -7.33351   0.69743   -1.60955    0.849859   1.2456     0.502504 
H -7.21097  -0.979202  -1.54423    0.569201  -0.394941   1.0676   
H -6.25165  -1.78074   -0.212149   0.55585   -1.88187   -0.233068 
H -7.78079  -1.14604    0.179926  -0.133113   0.329013  -0.338565 
H -4.79413   0.475094   2.33191    0.311848   0.0515743 -0.270346 
H -2.39529   0.039165   2.58193   -0.0248251  0.244765   0.112201 
H -0.260978 -1.47386    0.459439   0.816413   0.263591  -0.722677 
H  0.147584  1.47343   -0.199671  -0.753321   1.03622   -0.291343 
H  2.46767   2.48512   -0.361463   0.400145  -0.211913   0.0689589
H  4.93707   1.96126   -0.388842  -0.333924  -0.286337   0.364186 
H  4.06136  -2.12607    0.58802    0.196556  -0.0355534 -0.0398974
H  1.68979  -1.59821    0.683745  -0.0718718 -0.130071   0.172854 
H -2.10205  -1.04323   -1.49699    0.0737661 -0.222204  -0.342457 
H -4.43562  -0.431729  -1.7978    -0.340835  -0.193878  -0.651714 
36
Energy=-229.14502261 Properties=species:S:1:pos:R:3:forces:R:3
C -4.45162  -2.96917   -3.85596   -1.94604    1.08792   -1.35192  
N -3.96779  -3.2457    -2.54589   -1.32827   -4.23029   -2.86149  
C -2.9647   -4.27729   -2.89887    0.0760994 -0.235472   1.05929  
C -3.61079  -2.23397   -1.74998    1.60332    2.76935    1.9398   
C -4.19421  -1.95847   -0.503238  -0.46537   -1.55544   -1.58184  
C -3.68065  -1.00427    0.305103   0.997764   1.848      2.4877   
C -2.55085  -0.257342   0.0118331  5.42328   -0.482894  -1.99995  
C -1.14093   0.663499   0.423316  -4.13132    0.989891   2.8528   
C  0.11061   0.649522   0.921021  -1.53054    0.228023  -2.19695  
C  0.809952  1.82515    1.51059   -0.275127  -0.205132   1.79754  
C  1.80302   2.72833    1.0663    -1.17248   -1.41453   -0.252321 
C  2.36538   3.61315    1.95593    0.705101   0.538333   0.487203 
C  2.0425    3.5813     3.32264   -0.554537  -0.198327  -0.853845 
N  2.55917   4.51772    4.25839    1.32159    1.91926    0.0904242
O  3.19701   4.07399    5.20017   -0.618787   0.0761852 -0.217222 
O  2.43603   5.73549    4.03015   -0.0976103 -2.0222     0.127197 
C  1.15209   2.62517    3.79619   -0.426289   0.0357197 -0.0684281
C  0.48742   1.80237    2.91025    1.20178    0.462204  -1.14328  
C -1.94962  -0.528799  -1.24948   -1.65975   -0.0397743 -0.185467 
C -2.51445  -1.43151   -2.10473   -0.348121  -0.0113752 -0.0558544
H -3.84062  -2.19056   -4.35286    0.0138898 -0.35415   -0.249326 
H -5.4707   -2.54235   -3.82441    0.0858473 -0.121847   0.0346035
H -4.49462  -3.90608   -4.47746   -0.170655   1.12991    0.636021 
H -2.60814  -4.29843   -3.9632    -0.128359   0.222208   1.19983  
H -2.21343  -4.06306   -2.19514    1.87624   -0.185647   0.51304  
H -3.34932  -5.26199   -2.60399   -0.189352   0.076927  -0.42818  
H -5.0095   -2.6035    -0.168669   0.137632   0.442355  -0.0989076
H -4.13853  -0.82038    1.26969   -0.158591  -0.133879   0.116988 
H -1.75915   1.57984    0.505618   1.12425    0.322429   0.150102 
H  0.713289 -0.191821   0.695771   0.582972  -0.816641   0.375182 
H  2.09621   2.65607    0.0183546  0.0306507  0.305795   0.377097 
H  3.17535   4.27609    1.62587   -0.547858  -0.140568   0.118459 
H  0.921056  2.55213    4.84667    0.100917   0.124906   0.108773 
H -0.167631  1.04349    3.28113   -0.328493  -0.0878765  0.0482665
H -1.13525   0.0884499 -1.56747    0.350876  -0.096655  -0.36611  
H -2.10857  -1.54729   -3.07974    0.44535   -0.246723  -0.609228 
36
Energy=-231.437257627 Properties=species:S:1:pos:R:3:forces:R:3
C -2.27454  -5.81148   0.522071    1.54247   -1.47748   -0.548816  
N -2.98243  -4.61506   0.214452   -2.15824   -2.33389    1.29924   
C -3.97026  -4.56309   1.31977    -0.0456055  0.836287   0.00468691
C -2.28831  -3.49832  -0.021338    2.05634    3.38632   -0.107767  
C -2.33267  -2.77266  -1.22221    -0.996582  -1.82673    0.460759  
C -1.71248  -1.57632  -1.33082     0.618976   2.40118   -0.780338  
C -1.02873  -0.954458 -0.298291   -0.550513   1.47542    3.07015   
C -0.600664  0.49839   0.0577905   1.17816   -0.781377  -1.89976   
C -1.17457   1.67785  -0.248437   -1.10555    0.702458   0.450796  
C -0.779986  3.12037  -0.193678    2.80517   -1.4359     0.291974  
C -1.28541   4.16457  -1.00208    -0.13595   -1.30276    0.664241  
C -0.578769  5.33836  -1.11817     0.150945   0.662316  -0.429132  
C  0.684452  5.49381  -0.523806   -0.692876  -0.142108   0.209566  
N  1.40367   6.71882  -0.569296   -0.170473   1.46154   -1.35896   
O  2.62069   6.66577  -0.487245   -0.406582   0.0181043  0.320936  
O  0.780083  7.77102  -0.802148    0.62516   -1.56929    0.513574  
C  1.24704   4.43638   0.180889   -0.223619  -0.378773   0.692041  
C  0.512392  3.29115   0.409791   -0.7838     0.693908  -1.16628   
C -0.978038 -1.68034   0.925071    0.613548   0.0228437 -1.27894   
C -1.53044  -2.92632   1.01316     0.0321381  0.010862  -0.336325  
H -1.2334   -5.78107   0.145818   -0.30114    0.0859958  0.270571  
H -2.7291   -6.67769   0.00754707 -0.0879005  0.227516   0.242262  
H -2.29832  -6.02168   1.62713     0.76961   -0.169959  -0.978461  
H -4.22924  -3.56741   1.76913     0.342407  -0.801388  -0.799424  
H -4.76634  -5.03098   0.816916   -1.89194   -0.169128  -0.051729  
H -3.68076  -5.27389   2.1043     -0.233595   0.735289   0.362437  
H -2.96287  -3.15742  -2.02689     0.417296   0.0981747  0.143668  
H -1.77398  -1.02718  -2.26279    -0.0976859 -0.0280882 -0.132617  
H  0.450248  0.468805  0.409006   -0.629955   0.131347  -0.16646   
H -2.21608   1.67552  -0.440928   -1.05574   -0.576383  -0.867713  
H -2.22217   3.96855  -1.52498     0.301143   0.338287   0.085667  
H -0.941185  6.12784  -1.78888     0.105242  -0.251918   0.503702  
H  2.23309   4.51558   0.609442    0.085472   0.209572  -0.053054  
H  0.96204   2.46605   0.919282    0.0183361 -0.102033   0.266823  
H -0.379021 -1.29146   1.72211    -0.0316385  0.145006   0.427074  
H -1.39593  -3.49224   1.90222    -0.0630179 -0.295209   0.675618  
36
Energy=-229.50037355 Properties=species:S:1:pos:R:3:forces:R:3
C -2.39806   2.95971  -4.86668  -1.31621    -1.09535    -1.41962  
N -1.22013   2.66958  -4.12157   1.39372     3.32143    -2.97533  
C -0.890188  4.01598  -3.59975   1.19994    -0.799227    0.835278 
C -1.20558   1.62602  -3.28773  -0.0419642  -2.4904      2.75998  
C -0.328162  0.53534  -3.39353  -0.300607    1.77194    -1.24264  
C -0.280314 -0.410106 -2.42839   0.860962   -2.3293      2.13595  
C -1.0361   -0.379832 -1.26726  -1.80001     3.60653     4.23394  
C -1.31921  -0.746747  0.394597  1.89759    -4.05886    -2.76982  
C -0.938962 -0.523611  1.66734   0.370013    0.660067   -1.69768  
C -0.823843 -1.38996   2.83466  -2.00364    -1.15275     0.641581 
C -0.078101 -2.58916   2.76303  -0.481079    0.924861   -0.213736 
C -0.106866 -3.47247   3.81637   0.0111406  -0.919818    0.188218 
C -0.934773 -3.25613   4.93033   0.086443    0.293395   -0.433243 
N -0.953733 -4.14867   6.03519  -0.122385   -0.179679    1.43703  
O -0.327292 -5.19231   5.93993  -0.269448    0.255983   -0.025088 
O -1.54307  -3.7983    7.07449   0.653014   -0.396039   -1.61263  
C -1.75985  -2.13846   4.96648   0.30966     0.795442   -0.0130692
C -1.66611  -1.1793    3.97911   0.837141   -0.727357   -1.18114  
C -1.92883   0.722403 -1.14811  -0.0133095  -0.547133   -1.5544   
C -2.04131   1.63352  -2.15935  -0.0388822  -0.0547669  -0.37154  
H -3.18559   3.38285  -4.21305  -0.12151     0.160034   -0.384875 
H -2.84776   2.0387   -5.28044   0.335546    0.156321   -0.0607738
H -2.17714   3.64732  -5.72941  -0.196293   -0.554367    0.912012 
H -0.191297  4.62874  -4.2294   -0.726254   -0.84528     0.423086 
H -1.86377   4.40668  -3.52887  -0.705801    1.91547     0.268131 
H -0.532419  3.97105  -2.56317   0.495247   -0.122286   -0.282754 
H  0.378731  0.529137 -4.22598  -0.350758   -0.228115    0.228248 
H  0.416316 -1.23436  -2.52432   0.181853   -0.0276477  -0.144796 
H -1.80344  -1.70573   0.1216    0.07768    -0.00703542  1.11926  
H -0.613408  0.45401   1.91248   0.672409    1.06328     0.0327592
H  0.475513 -2.76639   1.84027  -0.0677415  -0.116729    0.463837 
H  0.426113 -4.42877   3.73953  -0.0943728   0.515188    0.201421 
H -2.43577  -1.97244   5.78976   0.00644302 -0.170915    0.0987017
H -2.32858  -0.34052   3.99046  -0.0899432   0.344698    0.0118508
H -2.60589   0.740553 -0.319511 -0.259273    0.383649    0.230813 
H -2.7831    2.39143  -2.09523  -0.389327    0.654761    0.161034 
36
Energy=-226.927295497 Properties=species:S:1:pos:R:3:forces:R:3
C -5.29758   3.9146   -0.16568   -0.315581   0.890378  -2.59128  
N -4.35201   3.7178    0.880301  -3.43371    2.37538    2.18246  
C -5.22541   3.24114   1.97838    1.39696   -0.637899   1.16644  
C -3.22829   3.04181   0.625771   2.8835    -2.36576   -0.470657 
C -1.93417   3.56538   0.773355  -1.9566     0.775498   0.509278 
C -0.847461  2.77343   0.633538   3.08521   -1.45157   -0.130203 
C -0.900515  1.41273   0.376592  -4.09545   -4.79891   -0.59805  
C -0.441945 -0.287643 -0.06033    6.0575     2.99649    0.311029 
C -0.544661 -1.61185  -0.284369  -1.20756    0.532091  -0.966883 
C  0.403215 -2.66415  -0.781986   2.00768    1.93315    1.7001   
C  0.199605 -4.05315  -0.951006  -0.648153   1.56763    0.190927 
C  1.28386  -4.89322  -1.04723    0.382246  -0.742945   0.324542 
C  2.59555  -4.41595  -0.889694  -0.836496   0.156871  -0.403026 
N  3.71768  -5.27157  -1.05919    1.02481   -1.5208     1.25254  
O  4.66636  -4.87601  -1.71816   -0.707499  -0.0326219  0.2218   
O  3.7224   -6.34769  -0.432975  -0.315792   1.31392   -1.07904  
C  2.80858  -3.07136  -0.610501  -0.0262252  0.548084  -0.696783 
C  1.74905  -2.18768  -0.622974  -0.595761  -1.55267    0.0350973
C -2.20779   0.870061  0.226166  -0.895132   1.68865   -0.284629 
C -3.30433   1.68235   0.282491  -0.22348    0.525844  -0.0164996
H -5.15244   3.18444  -0.985606  -0.299521   0.0136244  0.138836 
H -5.15994   4.90049  -0.64605    0.0108476 -0.0778556  0.134324 
H -6.35005   3.87323   0.229933   0.968246   0.423392  -1.61196  
H -5.18883   3.82182   2.93851    0.244919  -0.418179  -0.984945 
H -6.1448    3.3005    1.47169   -1.45468   -0.235132   1.68853  
H -5.08352   2.17031   2.17256    0.404538   0.0935901  0.426754 
H -1.83871   4.60308   1.10011    0.116929  -0.337625  -0.282623 
H  0.14084   3.19669   0.767729   0.0791507  0.253966   0.0128252
H  0.540973  0.215507 -0.15705    0.671489  -1.62501   -0.575369 
H -1.51973  -2.02376  -0.321492  -1.23973   -0.471266   0.481192 
H -0.835217 -4.39681  -0.971367   0.420335  -0.165985  -0.108404 
H  1.12781  -5.97698  -1.12213    0.112001   0.52595   -0.188985 
H  3.80239  -2.6888   -0.442545   0.143974  -0.158562  -0.0116552
H  1.91158  -1.16178  -0.370646   0.0588846  0.185235  -0.0741646
H -2.30178  -0.153613 -0.0714527 -1.08382    0.132706   0.28431  
H -4.26271   1.2764    0.0691963 -0.734022  -0.339653   0.0141812
36
Energy=-234.077582053 Properties=species:S:1:pos:R:3:forces:R:3
C  5.12442   -3.03062   -2.79927    -0.446477    0.14303      0.102362  
N  4.27979   -3.41033   -1.68099     0.221992    0.0236771   -0.335828  
C  4.33761   -4.76792   -1.20344     0.517156    0.306912     0.266709  
C  3.3958    -2.52538   -1.13432    -0.312078    0.516343    -0.176291  
C  2.75346   -1.53933   -1.91609     0.12306    -0.278888    -0.00465899
C  1.88114   -0.634748  -1.36835    -0.134168   -0.130093     0.0647575 
C  1.57442   -0.644477  -0.00223395  0.161548    0.0127128    0.0799373 
C  0.681319   0.277946   0.646885    0.0552469   0.0558343   -0.103147  
C  0.0732083  1.34768    0.0942111   0.247837   -0.265879     0.0460498 
C -0.764362   2.28462    0.785071   -0.176651    0.0806183    0.03093   
C -1.08449    2.20606    2.148      -0.0809604   0.22465      0.0158548 
C -1.86596    3.1752     2.74467     0.144811   -0.552945     0.309148  
C -2.37359    4.2239     1.99314    -0.0354385   0.215268     0.0591215 
N -3.19579    5.21229    2.63016     0.119946   -0.499593     0.0650641 
O -3.4894     5.01874    3.79681    -0.0234236   0.198411    -0.0734301 
O -3.5635     6.15777    1.96729    -0.0818799   0.236322    -0.0520039 
C -2.07568    4.31993    0.637888   -0.0566028   0.283871    -0.177597  
C -1.28829    3.35856    0.0521385  -0.0780677   0.184414     0.0666327 
C  2.22962   -1.6089     0.770592    0.0204851  -0.147728     0.445874  
C  3.09207   -2.53416    0.230255    0.104591    0.0202169    0.28122   
H  6.16182   -3.27851   -2.58927     0.100582   -0.274492     0.0472185 
H  5.0823    -1.94634   -2.91218    -0.0292395  -0.0771005   -0.0226733 
H  4.82229   -3.48873   -3.7547      0.0317536  -0.0453916    0.266818  
H  5.27078   -4.98087   -0.646931   -0.264717    0.0883211   -0.155591  
H  3.48595   -4.95424   -0.5642     -0.103311   -0.0587149    0.188267  
H  4.27526   -5.44524   -2.03951     0.0741647  -0.322627    -0.414726  
H  2.90067   -1.54755   -2.98485     0.0846353   0.10337     -0.0264821 
H  1.37917    0.0639448 -2.00883    -0.0486612   0.158262    -0.199316  
H  0.524453   0.0763428  1.69522    -0.011243   -0.0482535    0.0999715 
H  0.245902   1.56541   -0.948607   -0.0364582   0.0206151   -0.0838364 
H -0.705568   1.38854    2.73621    -0.00218203 -0.000553826  0.0996816 
H -2.09707    3.11386    3.80432     0.00493074  0.0568452   -0.216103  
H -2.45599    5.16848    0.0753656   0.0336162  -0.225056     0.0868383 
H -1.05216    3.43122   -0.993085    0.0244732   0.046126    -0.214839  
H  2.08165   -1.60829    1.85114    -0.0504637  -0.0592042   -0.282404  
H  3.59974   -3.22652    0.890578   -0.0988067   0.0106994   -0.0835298 
36
Energy=-233.641727972 Properties=species:S:1:pos:R:3:forces:R:3
C  5.29488  -3.8205    1.39559   -0.24184     0.383034   -0.0185923
N  5.16286  -2.8603    0.314509   0.255677   -0.193763    0.545604 
C  6.28975  -2.62668  -0.551652  -0.0857436   0.131342    0.0380335
C  4.02352  -2.12308   0.166835  -0.624205    0.358101    0.365549 
C  3.25211  -1.7183    1.27911    0.442223   -0.248469   -0.218045 
C  2.09588  -0.996057  1.13509   -0.232456    0.657713   -0.315267 
C  1.62037  -0.614305 -0.125298   0.979218    0.0448236  -0.467529 
C  0.490387  0.228662 -0.45271   -0.962312    0.00168899  1.04902  
C  0.115441  1.37827   0.145119   0.329596   -1.3328      0.273101 
C -1.15761   2.02413  -0.010998  -0.306005    0.712784   -0.562015 
C -2.37187   1.3912   -0.313004   0.256858    0.0881955   0.0253802
C -3.53166   2.12583  -0.458409  -0.0880576  -0.383994   -0.247723 
C -3.50335   3.50697  -0.340433  -0.0227769  -0.0618195   0.0917507
N -4.72033   4.24795  -0.509691   0.0249726  -0.0670444  -0.337523 
O -5.49675   3.8537   -1.36203    0.073669   -0.00436068  0.288544 
O -4.88589   5.22848   0.182913   0.0142216   0.125161    0.036464 
C -2.30969   4.15838  -0.0479813 -0.205378    0.361642    0.211354 
C -1.16093   3.42097   0.106651  -0.232619    0.0581302   0.169785 
C  2.37642  -1.03618  -1.22397   -0.0741052  -0.280796   -0.389929 
C  3.54807  -1.74452  -1.09215    0.0193962  -0.206683   -0.221461 
H  5.81883  -4.7067    1.04648    0.211116    0.0229742  -0.0836827
H  4.29764  -4.14792   1.69307    0.00284612  0.0863459   0.0356057
H  5.80502  -3.41737   2.2851     0.014342   -0.0362995  -0.210854 
H  6.51483  -1.55136  -0.689004  -0.19539    -0.422901    0.199642 
H  7.15642  -3.12724  -0.143009   0.22779     0.0217479   0.135675 
H  6.08503  -3.05982  -1.51713    0.0940676  -0.145376   -0.654701 
H  3.6245   -1.92304   2.27077   -0.104153   -0.155499    0.0416473
H  1.56969  -0.668294  2.01033   -0.200115    0.0489997   0.25297  
H -0.176327 -0.224381 -1.17      -0.0743922   0.153706   -0.359437 
H  0.769624  1.82219   0.879748   0.172944    0.112421   -0.034241 
H -2.40073   0.320786 -0.419206  -0.0125445  -0.112833    0.0454231
H -4.47054   1.62563  -0.678256   0.157298    0.135077    0.0304786
H -2.31683   5.23831   0.0736834  0.0405939  -0.210467   -0.0922185
H -0.237908  3.91952   0.336872   0.168622    0.125495    0.0105084
H  2.00725  -0.828621 -2.22901    0.145082    0.0856929   0.261829 
H  4.06289  -2.07789  -1.98486    0.031561    0.148034    0.104858 
36
Energy=-233.060476399 Properties=species:S:1:pos:R:3:forces:R:3
C -1.06863    0.328286    5.3384   -0.405674   -0.678261    0.0688193
N -1.5556    -0.170392    4.064     0.347197   -0.0454191   0.344462 
C -2.80293   -0.887589    3.99712   0.0810321   0.17108    -0.233219 
C -0.802807  -0.00610722  2.93718   0.874223    0.162047   -0.454856 
C  0.609062  -0.0400353   2.97642  -0.587111   -0.0303379   0.165545 
C  1.37013    0.145486    1.85143   0.0853448  -0.234905   -0.899396 
C  0.786702   0.372342    0.599002 -1.10181    -0.715149    0.479365 
C  1.38592    0.47621    -0.719854  2.17594     0.0097264  -0.787742 
C  2.16118   -0.413744   -1.37296  -1.30718    -0.623647    1.21116  
C  2.9346    -0.350625   -2.59654   0.32024     1.56672    -0.938179 
C  2.57058   -0.766924   -3.8851   -0.024134    0.0666283   0.630496 
C  3.34485   -0.432429   -4.97806  -0.0863482  -0.245803   -0.242606 
C  4.51421    0.293291   -4.81014  -0.0280139   0.00691531  0.245899 
N  5.31829    0.614268   -5.95434  -0.227162    0.106973   -0.431592 
O  4.73147    1.04492    -6.93154   0.166746   -0.173825    0.189914 
O  6.51253    0.41899    -5.88941  -0.0397277   0.128025    0.150186 
C  4.90001    0.711821   -3.54103   0.499502   -0.0267069  -0.272308 
C  4.11956    0.385478   -2.45856  -0.00629594  0.001093   -0.184168 
C -0.610755   0.426405    0.569768 -0.218765    0.248075   -0.147904 
C -1.3861     0.222905    1.68749  -0.228551    0.216642    0.0940268
H -0.0353186  0.0264424   5.48975   0.0985596   0.167834    0.0811865
H -1.65194   -0.163917    6.11794  -0.0176575   0.141034    0.108799 
H -1.15825    1.4177      5.47672  -0.0341701  -0.264106   -0.3428   
H -2.85015   -1.59297     3.14504   0.281463    0.397899    0.436611 
H -2.94933   -1.42845     4.92162  -0.0315264  -0.308545    0.205861 
H -3.60899   -0.178716    3.90002  -0.718348    0.246741   -0.1148   
H  1.09628   -0.290731    3.90581   0.11964     0.17198    -0.0437156
H  2.43719    0.0618517   1.92033   0.330692    0.0235958   0.0197241
H  1.30181    1.47756    -1.1129   -0.142974    0.147592   -0.468024 
H  2.2657    -1.40953    -0.970251 -0.208765   -0.300449    0.557691 
H  1.67141   -1.34166    -4.02327  -0.139926   -0.0150084  -0.0118408
H  3.04751   -0.747116   -5.97435   0.0728065   0.076637    0.177902 
H  5.80225    1.3086     -3.43647  -0.151037   -0.177678    0.0348868
H  4.41144    0.710385   -1.47735   0.0235527   0.123746    0.168676 
H -1.10928    0.675357   -0.367771  0.143859   -0.206241    0.180582 
H -2.46159    0.320989    1.60495   0.084375   -0.134908    0.0213521
36
Energy=-232.592928327 Properties=species:S:1:pos:R:3:forces:R:3
C -2.63568   1.10367    -4.301     -0.477901    0.246659    0.201129  
N -2.59524   1.23554    -2.85508    0.276746   -0.343688   -0.424652  
C -3.76728   1.65918    -2.13306   -0.0201524  -0.639845   -0.0835126 
C -1.42447   1.01095    -2.19003    0.735098   -0.0294686   0.0566909 
C -0.172586  1.32571    -2.7643    -0.477697    0.0894186   0.148727  
C  1.00696   1.08264    -2.10945    0.783766   -0.0828942   0.765332  
C  1.03334   0.514133   -0.830176  -1.55695    -2.14105     1.83638   
C  2.05988  -0.00646973  0.0954319  1.99829     1.32477    -1.28295   
C  2.1562   -0.742971    1.22143   -2.3198      0.633348    0.716952  
C  3.22772  -0.948804    2.18426    1.57997     0.180267   -1.46001   
C  3.30113  -0.922615    3.58431   -0.639052   -0.0661768  -0.732225  
C  4.48993  -1.19271     4.23218   -0.0578981   0.00148155  0.185103  
C  5.63798  -1.46103     3.50263   -0.423964    0.038438   -0.0856598 
N  6.86125  -1.71701     4.20762    0.728389    0.0789092  -0.135417  
O  7.72464  -0.859225    4.14828   -0.328613   -0.298382    0.00707828
O  6.9716   -2.77721     4.7841    -0.126602    0.141112    0.0879387 
C  5.59203  -1.48602     2.11269    0.625323   -0.09099     0.117549  
C  4.40361  -1.22745     1.47385    0.67147    -0.112153    0.428044  
C -0.2078    0.184696   -0.275453  -1.17355    -0.00249554 -0.128298  
C -1.39892   0.440919   -0.913786  -0.27361    -0.132355    0.216644  
H -2.44341   2.06959    -4.76118    0.202032    0.217644   -0.327434  
H -3.65423   0.826909   -4.57691    0.00385889 -0.156062   -0.0540238 
H -1.94835   0.352019   -4.72122   -0.159841    0.295579    0.545508  
H -4.32122   0.80915    -1.68983    0.127752    0.247627   -0.116135  
H -3.47421   2.3457     -1.3511     0.0648568   0.0907829   0.323664  
H -4.42721   2.18624    -2.80265   -0.259178    0.134627   -0.267711  
H -0.151428  1.8374     -3.71388    0.0547297  -0.14157    -0.083878  
H  1.93077   1.38375    -2.56361    0.323686    0.0149582  -0.227304  
H  2.95295   0.447322   -0.305514   1.13233    -0.055921    0.458818  
H  1.26137  -1.17951     1.63787   -0.637105   -0.0449779  -0.0846554 
H  2.41799  -0.702497    4.15834   -0.1263      0.0356557   0.0879772 
H  4.53413  -1.18421     5.31754   -0.037081    0.0186368  -0.215547  
H  6.49588  -1.73199     1.56163   -0.17784     0.113243    0.0560861 
H  4.36265  -1.25004     0.400846   0.0687775  -0.0563624  -0.119533  
H -0.235869 -0.329062    0.686185  -0.122048    0.326822   -0.378059  
H -2.32312   0.121676   -0.447905   0.0181002   0.164411   -0.0326173 
36
Energy=-232.996909653 Properties=species:S:1:pos:R:3:forces:R:3
C  3.49116   -4.94864  -1.97084   -0.125848    0.178852    0.171335  
N  3.28442   -4.35138  -0.663611  -0.0430002  -0.556577   -0.268878  
C  3.81281   -5.02024   0.497459   0.031445   -0.169393   -0.29656   
C  2.52676   -3.22411  -0.52716   -0.691034    0.445029   -0.271642  
C  1.42695   -2.96208  -1.37441    0.307348   -0.354179    0.370795  
C  0.675835  -1.82151  -1.25537   -0.503501    0.745468    0.484588  
C  0.955493  -0.856174 -0.280512   2.58763     0.916554    0.32264   
C  0.484709   0.516748 -0.0408833 -1.90683     0.163477   -0.566881  
C  0.99556    1.7475    0.168562   0.793652   -2.5908      0.858005  
C  0.302399   2.95038   0.570426  -1.26245     0.843733   -0.608858  
C -0.174169   3.3511    1.82682    0.370182   -0.398342   -0.413073  
C -0.863671   4.53825   1.97243   -0.0303805  -0.152503    0.340344  
C -1.12357    5.3353    0.868148   0.135386   -0.0106224  -0.00142314
N -1.85449    6.55794   1.04019   -0.173717   -0.208501    0.238794  
O -2.35917    6.75186   2.13217    0.105635    0.124114   -0.253663  
O -1.94389    7.30406   0.0894717 -0.00755339  0.107691   -0.0125974 
C -0.667083   4.95584  -0.389749  -0.0522513   0.4557     -0.181712  
C  0.0281926  3.77889  -0.52657   -0.0389766   0.335935    0.167031  
C  2.05845   -1.11046   0.541372   0.575672   -0.266669    0.176917  
C  2.80824   -2.25953   0.444819   0.245218   -0.0858632   0.153195  
H  4.30288   -5.67004  -1.92148   -0.0885309  -0.121841    0.150946  
H  3.81214   -4.16881  -2.66295   -0.11373     0.0824603  -0.104973  
H  2.59348   -5.43211  -2.38848    0.200915   -0.00753387  0.206915  
H  3.53829   -6.09196   0.541027   0.0420287   0.422306   -0.193572  
H  4.88952   -4.92367   0.491704   0.556356   -0.225779    0.132425  
H  3.44426   -4.53583   1.38694   -0.215262    0.0424017   0.264705  
H  1.12912   -3.7163   -2.08605    0.0594456   0.112386   -0.132009  
H -0.179954  -1.68859  -1.88807   -0.199335    0.104166   -0.310161  
H -0.587403   0.395935 -0.0565456 -0.757799    0.834779    0.103683  
H  2.06729    1.86822   0.207476   0.365418   -0.0689894  -0.221665  
H  0.0116634  2.73231   2.68733    0.0292198  -0.09332     0.0942367 
H -1.21675    4.84767   2.95203    0.0442645  -0.0346668  -0.215551  
H -0.852486   5.61227  -1.23582   -0.0293891  -0.180109    0.147834  
H  0.386304   3.48426  -1.49532    0.0348377  -0.0549118  -0.190778  
H  2.362     -0.35357   1.26556   -0.137176   -0.280635   -0.154102  
H  3.67572   -2.37514   1.08296   -0.107887   -0.053822    0.0137099 
36
Energy=-233.353385223 Properties=species:S:1:pos:R:3:forces:R:3
C -0.764022   1.13396    5.23548  -0.402479   0.485918   -0.392446  
N  0.138997   1.91881    4.41233   0.474261  -0.118303    0.365666  
C  0.637112   3.17155    4.91939   0.347047  -0.18021    -0.116185  
C  0.478859   1.5103     3.15493  -0.251881  -0.43106    -0.578141  
C -0.432796   0.816298   2.32831   0.0413007  0.264228    0.362048  
C -0.0897677  0.385245   1.07301   0.182898   0.119988   -0.155761  
C  1.18387    0.616577   0.539394 -0.215314  -0.133845    0.479302  
C  1.63473    0.137371  -0.74115  -0.0961283 -0.356923   -1.04304   
C  1.13407   -0.879498  -1.47252  -0.124194  -1.07993     1.74974   
C  1.63021   -1.54113   -2.66644   0.66338    1.30427    -1.11498   
C  2.10809   -2.83471   -2.92046  -0.515362   0.454322    0.501868  
C  2.53338   -3.19263   -4.18416   0.233231  -0.196981    0.148198  
C  2.52472   -2.26382   -5.21349   0.0829536  0.0272274   0.204663  
N  3.00156   -2.64967   -6.5107   -0.419102  -0.0101823  -0.3287    
O  2.29682   -2.34997   -7.45846   0.268715   0.0897708   0.120657  
O  4.04153   -3.26741   -6.58423  -0.0474324 -0.0221493   0.109804  
C  2.06165   -0.972361  -4.98464  -0.0718989  0.00760324 -0.607093  
C  1.62923   -0.625304  -3.72771   0.250426  -0.216877   -0.555242  
C  2.08911    1.28501    1.3703    0.391224   0.163477   -0.187886  
C  1.7516     1.73944    2.62388   0.208757  -0.107935    0.00321198
H -0.578695   0.0697993  5.11312   0.257945  -0.0590102   0.0263987 
H -1.77646    1.31537    4.87183  -0.412245  -0.014956    0.266186  
H -0.730565   1.39306    6.30587   0.280116   0.0608289  -0.555998  
H  1.45583    3.58848    4.30155  -0.637878  -0.301616    0.28395   
H -0.175022   3.88328    4.96983  -0.288668   0.45327    -0.0490514 
H  1.00585    3.02231    5.9211    0.30704    0.0387297   0.508925  
H -1.44808    0.687368   2.66971   0.0104697 -0.159374    0.0572322 
H -0.830063  -0.0937261  0.462353 -0.197408  -0.158623   -0.126762  
H  2.47282    0.693621  -1.13161   0.334391  -0.118729   -0.103137  
H  0.310469  -1.45249   -1.07495  -0.289708  -0.0118125   0.50544   
H  2.13058   -3.55835   -2.12438  -0.0175459 -0.0984903   0.108592  
H  2.88864   -4.20128   -4.37512  -0.0307324  0.211726    0.0395554 
H  2.03174   -0.270479  -5.81384   0.0506135 -0.100034    0.183095  
H  1.26675    0.369545  -3.54767  -0.0259802  0.173219   -0.00986645
H  3.11589    1.42203    1.02907  -0.278804   0.0453624   0.0220305 
H  2.51239    2.21176    3.23317  -0.0620061 -0.0228991  -0.122281  
36
Energy=-233.387913652 Properties=species:S:1:pos:R:3:forces:R:3
C -4.21922  -0.258197   2.14217    0.016858    0.745726    0.0456693
N -2.95606   0.286871   2.60795   -0.36729    -0.383155   -0.0117451
C -2.92845   1.05999    3.82284   -0.0341286  -0.723269    0.146458 
C -1.81355   0.101566   1.88423    0.461796   -0.227791   -0.752726 
C -1.8283    0.0586573  0.472137  -0.220271    0.109179    0.615862 
C -0.687139 -0.148328  -0.258716   0.984461    0.183643   -0.101058 
C  0.558258 -0.32192    0.357141  -0.49322     0.833209    1.15562  
C  1.90162  -0.436376  -0.190612   0.648693   -0.11684    -1.84795  
C  2.63831   0.46829   -0.867708  -1.22659     0.027953    1.24086  
C  3.8892    0.290194  -1.55712    0.809626   -0.817216   -0.460784 
C  5.03     -0.317708  -1.01374   -0.314631   -0.0096914  -0.184235 
C  6.12844  -0.587831  -1.8052     0.203536   -0.0554365   0.407348 
C  6.12978  -0.229304  -3.14451   -0.0794577  -0.0341779  -0.053102 
N  7.28714  -0.502926  -3.94722    0.106017   -0.153946    0.33982  
O  8.08829  -1.30594   -3.50218   -0.0722525   0.155265   -0.199601 
O  7.40701   0.0917185 -4.99631   -0.0283263  -0.0320382  -0.108108 
C  5.01262   0.380993  -3.705      0.171274    0.0997596  -0.307272 
C  3.91826   0.637122  -2.915      0.0367239   0.0999217   0.113899 
C  0.563583 -0.300061   1.75577    0.123083   -0.198513    0.259157 
C -0.570863 -0.074232   2.50002   -0.0932175  -0.226312    0.225702 
H -4.09978  -0.734985   1.17255    0.121929   -0.187974    0.219231 
H -4.89387   0.585677   1.99083   -0.416874    0.0350771   0.0258316
H -4.69839  -0.961469   2.84202    0.408043    0.18818    -0.0197244
H -3.02671   0.429303   4.72751    0.0347693   0.170492   -0.23394  
H -2.00133   1.61409    3.86842    0.206301    0.0453936   0.0638798
H -3.73695   1.77266    3.81268   -0.468208    0.280823    0.0360538
H -2.75284   0.266769  -0.04352    0.00320655 -0.132294   -0.0920954
H -0.738451 -0.12353   -1.32975   -0.0121717  -0.0427756  -0.32546  
H  2.23199  -1.46336   -0.169988   0.474702   -0.228845    0.0647112
H  2.29887   1.49188   -0.909477  -0.422067    0.157786   -0.122108 
H  5.04275  -0.587647   0.0278276 -0.0363399  -0.0440225   0.102953 
H  7.00243  -1.07203   -1.3789    -0.130793    0.113439   -0.129725 
H  5.02229   0.622653  -4.76454   -0.0101976   0.00802099  0.237328 
H  3.05185   1.10422   -3.34474   -0.186438    0.0624399  -0.105228 
H  1.49604  -0.505684   2.28276   -0.186437    0.196052   -0.152631 
H -0.505821 -0.112769   3.58049   -0.012107    0.101937   -0.0928928
36
Energy=-233.373283586 Properties=species:S:1:pos:R:3:forces:R:3
C  0.8281     3.40173   4.55257    -0.187218    0.451921   -0.0605627
N  0.649094   3.75592   3.15539     0.306139   -0.456025    0.795147 
C  0.368724   5.12162   2.79374     0.303221    0.0714941   0.494214 
C  0.682315   2.77905   2.20248    -0.121332   -0.671959   -0.347028 
C  0.20983    1.47305   2.46173    -0.0849808   0.577361    0.144244 
C  0.260404   0.482721  1.51519     0.118638   -0.033821   -0.443653 
C  0.778291   0.715554  0.235346    0.535883    0.329764    1.04069  
C  0.999619  -0.292404 -0.77522    -0.0967665  -1.20172    -0.637765 
C  1.52291   -1.5315   -0.673282    0.604523    2.08896     0.821796 
C  1.83407   -2.45751  -1.73736    -0.775772   -0.77957    -1.18338  
C  2.87597   -2.44097  -2.67566    -0.311612    0.205989    0.569951 
C  2.95768   -3.4114   -3.65419     0.30559     0.154318   -0.0530279
C  1.98801   -4.39846  -3.74208     0.142526    0.133047    0.0251641
N  2.08725   -5.37559  -4.78821    -0.427593   -0.310322    0.229089 
O  1.05206   -5.91932  -5.13095     0.247582    0.0760543  -0.013356 
O  3.18563   -5.62448  -5.23562     0.00821078  0.11448    -0.106223 
C  0.940979  -4.43201  -2.82706    -0.150232   -0.444718   -0.250815 
C  0.87115   -3.47015  -1.84866     0.228168   -0.246098   -0.153104 
C  1.26438    2.00427  -0.00874147  0.0353957   0.00316458 -0.477904 
C  1.20193    3.01168   0.925663    0.111253    0.100731   -0.0160175
H -0.139187   3.37617   5.048      -0.264332   -0.225804    0.306965 
H  1.39711    4.203     5.02626     0.166999   -0.0231061   0.0574232
H  1.35771    2.45183   4.72919    -0.252579    0.405065   -0.462664 
H  0.292541   5.78979   3.67328     0.132629   -0.55539    -0.389817 
H  1.15319    5.475     2.13921     0.293711    0.461208   -0.122763 
H -0.559612   5.1666    2.24799    -0.507913    0.0877968  -0.209559 
H -0.269157   1.27293   3.40751     0.105876   -0.0509227   0.0847701
H -0.155397  -0.479938  1.74048    -0.0402393  -0.303101    0.0802307
H  0.628232   0.036579 -1.7334      0.214923   -0.0664374  -0.4583   
H  1.91599   -1.85557   0.27812    -0.112862   -0.0186126   0.370657 
H  3.62584   -1.67102  -2.62299     0.0668533   0.116286    0.0182819
H  3.77633   -3.39894  -4.36813    -0.182446   -0.0277054   0.108222 
H  0.210866  -5.23427  -2.89354     0.0900455   0.212873   -0.0255958
H  0.0667952 -3.49488  -1.13737    -0.159993   -0.0184148   0.115962 
H  1.74602    2.21387  -0.964555   -0.203278   -0.0596853   0.185475 
H  1.63535    3.9754    0.687933   -0.139018   -0.0971036  -0.0367496
36
Energy=-233.728161671 Properties=species:S:1:pos:R:3:forces:R:3
C  1.43206   -5.05551   2.51816   -0.313538  -0.382121   -0.26413  
N  0.605782  -4.64124   1.39789    0.465972   0.7335     -0.0480262
C -0.241644  -5.59406   0.728096  -0.0710373  0.27252     0.136008 
C  0.69113   -3.36093   0.932124   0.396917   0.587876   -0.0912383
C  1.90427   -2.63766   0.967508  -0.151963  -0.255995   -0.0503767
C  1.99052   -1.34456   0.520661  -0.0751235 -0.016482   -0.189366 
C  0.87917   -0.672377 -0.0023115 -0.126885  -0.0777346   0.18398  
C  0.887731   0.687611 -0.471624   0.1607     0.0835809   0.0565838
C  1.89636    1.57793  -0.373712  -0.298685  -0.466341    0.116442 
C  1.84903    2.94611  -0.800957   0.0749585  0.333584   -0.187668 
C  0.727218   3.55859  -1.3777     0.188094   0.0361034   0.115082 
C  0.755518   4.89414  -1.72619   -0.322679  -0.0574916  -0.134061 
C  1.90913    5.64043  -1.54047   -0.0920215 -0.390835    0.14361  
N  1.91053    7.02091  -1.93183    0.480552   0.50867    -0.277039 
O  2.46119    7.29878  -2.98268   -0.218832  -0.126046    0.376782 
O  1.39792    7.82238  -1.18121   -0.0992768 -0.11722    -0.106972 
C  3.03705    5.05359  -0.976474   0.119566   0.475892   -0.121667 
C  2.99923    3.72701  -0.62139   -0.117698   0.0305667   0.0288546
C -0.323969  -1.38579  -0.0149745 -0.413872   0.0875417  -0.149538 
C -0.419601  -2.68964   0.412469  -0.246308   0.112652    0.0566193
H  2.07306   -5.87762   2.20992    0.357148  -0.141516   -0.025116 
H  0.773316  -5.45065   3.29282   -0.0870352  0.00583534  0.210702 
H  2.0463    -4.2561    2.96273   -0.505777  -0.243559   -0.477755 
H -0.693982  -5.19056  -0.198416   0.493309  -0.0954333   0.57295  
H  0.334957  -6.4777    0.492766   0.222417  -0.343074   -0.222143 
H -1.03446   -5.88753   1.39667   -0.589752  -0.273209    0.259945 
H  2.80103   -3.14426   1.2887     0.0303842  0.0582433   0.103962 
H  2.94324   -0.851928  0.520926   0.24378    0.0737755   0.0603887
H -0.0386672  1.00137  -0.927265  -0.101547   0.012578   -0.0452168
H  2.81636    1.27436   0.101831   0.0920309 -0.00774361 -0.0126766
H -0.168256   2.9837   -1.53751   -0.0813755  0.046546   -0.027578 
H -0.123013   5.36387  -2.15929    0.158637  -0.0871709   0.0710571
H  3.91925    5.66567  -0.808589  -0.114983  -0.209017   -0.068164 
H  3.86648    3.27101  -0.181525   0.188328  -0.0420509   0.0902253
H -1.23323   -0.880354 -0.342475   0.248063  -0.144415   -0.0215912
H -1.39003   -3.17065   0.416406   0.10753    0.0179906  -0.0628697
36
Energy=-233.13527134 Properties=species:S:1:pos:R:3:forces:R:3
C  5.12219   4.4316     0.0414227 -0.0677192  -0.522079  -0.179974 
N  4.80347   3.26238    0.841121   0.0733473   0.273623  -0.0499208
C  5.68398   2.89865    1.92139   -0.371972    0.0694229  0.195816 
C  3.73204   2.47167    0.540756  -0.553601   -0.316704  -0.63013  
C  3.30525   2.2749    -0.79161    0.337657    0.12827    0.522967 
C  2.21718   1.49901   -1.09711   -0.794857   -0.797709   0.173454 
C  1.47304   0.853007  -0.10244    1.10838    -0.42431    1.50693  
C  0.350439 -0.0884572 -0.0973742 -0.901554   -0.362898  -1.87644  
C  0.28001  -1.43464   -0.0482577  1.05825     1.275      0.623727 
C -0.867726 -2.2696    -0.273567  -0.959598   -0.142513  -0.250502 
C -2.17307  -1.95003    0.126651   0.25536    -0.0193681 -0.245359 
C -3.23834  -2.74507   -0.246235  -0.292263    0.181013   0.167807 
C -3.02556  -3.89206   -0.995519   0.246349    0.0522115  0.0144556
N -4.14127  -4.71926   -1.35568   -0.468902    0.171814  -0.136168 
O -5.07524  -4.16568   -1.90884    0.194261   -0.148216   0.210973 
O -4.09896  -5.89659   -1.07167    0.166961    0.0373817 -0.129995 
C -1.73903  -4.23385   -1.39884   -0.219159   -0.373608  -0.0500695
C -0.68426  -3.43273   -1.03416    0.0587946   0.0999916  0.159001 
C  1.887     1.06874    1.21618    0.220178    0.135244   0.408415 
C  2.98804   1.82908    1.53471   -0.0993874   0.294585   0.180433 
H  4.99316   5.33919    0.625698   0.17288     0.147583   0.26817  
H  4.40865   4.4897    -0.781788   0.133879    0.0325045  0.0797341
H  6.13828   4.40866   -0.384028  -0.193914   -0.0975934  0.223416 
H  5.20568   2.2179     2.6519     0.290168    0.390778  -0.576572 
H  6.56939   2.42872    1.51655    0.437177   -0.343901  -0.066595 
H  5.99347   3.79256    2.43791    0.131307    0.393937   0.359637 
H  3.89733   2.68955   -1.59255   -0.12482     0.0387591 -0.0784091
H  1.96001   1.33792   -2.12583   -0.101709   -0.0258789 -0.317275 
H -0.533453  0.46761   -0.369018  -0.704439   -0.180949  -0.060694 
H  1.16796  -1.99513    0.20092    0.359629    0.0111367 -0.203957 
H -2.34603  -1.06871    0.719326  -0.00352251  0.0869493  0.0543498
H -4.24791  -2.48195    0.0563894  0.173305   -0.0795928 -0.0603611
H -1.59917  -5.11862   -2.01426    0.0485169   0.160433   0.188071 
H  0.310269 -3.69055   -1.34715    0.190763   -0.0498798 -0.102621 
H  1.29488   0.648729   2.0301     0.241725   -0.0144883 -0.221073 
H  3.22934   1.99172    2.57799   -0.0414676  -0.0809439 -0.101241 
36
Energy=-234.185810312 Properties=species:S:1:pos:R:3:forces:R:3
C  5.25463  -2.41424   3.13505    0.173653    0.0905093  -0.082436  
N  4.46529  -2.99457   2.07532   -0.116712    0.257439    0.0327544 
C  4.66417  -4.38231   1.74523    0.0721731   0.0303648  -0.11495   
C  3.53209  -2.23345   1.42619   -0.0480691  -0.131389   -0.149246  
C  3.01028  -1.06382   1.9984    -0.0287023   0.156134   -0.0344273 
C  2.08721  -0.29016   1.3333     0.0612993  -0.215376   -0.00423481
C  1.60868  -0.644861  0.0640422 -0.064193    0.146089    0.0580609 
C  0.642381  0.127288 -0.672249  -0.0657478   0.254514    0.179481  
C  0.12408   1.32705  -0.320997   0.228241   -0.131098   -0.0105064 
C -0.82215   2.1073   -1.077      0.0238211  -0.130384    0.00800492
C -1.36716   1.69458  -2.30664    0.0660577   0.183726    0.137813  
C -2.253     2.49592  -2.98479   -0.0748078   0.199275    0.137153  
C -2.63324   3.73024  -2.44457    0.0482778  -0.290124    0.00118047
N -3.56301   4.55404  -3.15019    0.0779465  -0.222412   -0.0329574 
O -3.96918   4.16724  -4.23164    0.0446061  -0.00867167  0.042215  
O -3.90089   5.59603  -2.62756   -0.0854901   0.251534    0.0816527 
C -2.12617   4.14352  -1.21099   -0.0540742  -0.0104641  -0.339128  
C -1.22449   3.34567  -0.553736   0.00209614  0.0449983   0.0870619 
C  2.11581  -1.82294  -0.498974  -0.0322378   0.0700118   0.0221339 
C  3.04628  -2.58929   0.154224   0.0546508  -0.0387168   0.0788715 
H  6.24937  -2.86518   3.16068   -0.121993   -0.139573   -0.0331896 
H  4.79144  -2.52781   4.11969   -0.0347381  -0.0848857   0.0355534 
H  5.40267  -1.34692   2.94673   -0.0461631  -0.112311   -0.00496941
H  3.72188  -4.83217   1.42042    0.118853    0.0704918  -0.0118569 
H  5.41943  -4.50972   0.953902  -0.117276   -0.0221203   0.0972116 
H  4.99732  -4.91906   2.63056    0.0658539  -0.00228029  0.0707737 
H  3.32263  -0.765372  2.98664   -0.0312608   0.0224972  -0.00372633
H  1.70785   0.585572  1.82808   -0.0510679   0.125643    0.0255687 
H  0.324686 -0.324678 -1.59763   -0.0328999  -0.0743361  -0.129814  
H  0.460191  1.79676   0.597825  -0.0646096  -0.0788415  -0.0780536 
H -1.07062   0.749605 -2.72616   -0.038891   -0.0661721  -0.0617323 
H -2.6825    2.19636  -3.92572    0.00811537 -0.0401756  -0.0949124 
H -2.44347   5.09335  -0.819589  -0.0155535   0.115667    0.097784  
H -0.814093  3.6787    0.38959   -0.0196294  -0.0391745  -0.0142177 
H  1.77716  -2.1243   -1.48085    0.01182    -0.0092354   0.0194359 
H  3.42417  -3.46215  -0.344789   0.0866531  -0.171154   -0.0123516 
36
Energy=-233.397069301 Properties=species:S:1:pos:R:3:forces:R:3
C  5.87252   -2.09976    2.53681   -0.0326469   -0.534363    0.0101021
N  5.54995   -1.93185    1.13983   -0.0848979    0.0915471   0.377464 
C  6.57026   -2.19007    0.156647   0.0320314    0.227245    0.0376463
C  4.29323   -1.53388    0.774018  -0.26648      0.188273   -0.231982 
C  3.19053   -1.70806    1.6234     0.0424223   -0.00806336 -0.262245 
C  1.93191   -1.28762    1.26001   -0.24959      0.281619   -0.486062 
C  1.68798   -0.686311   0.0171324  1.41923      0.542984    0.482752 
C  0.441069  -0.0976531 -0.42023   -1.78327      0.442428    0.344112 
C -0.163123   1.06604   -0.085254   1.1765      -1.20464     0.548448 
C -1.47766    1.52558   -0.463772  -0.54664      0.153061   -0.800475 
C -2.62467    0.712334  -0.512924   0.659253     0.163254   -0.0897404
C -3.8181     1.21114   -0.975154  -0.298432     0.64478    -0.0150212
C -3.90417    2.54595   -1.38848    0.500397    -0.407114    0.421415 
N -5.15186    3.06046   -1.85709   -0.627181     0.225442   -0.0583776
O -6.12014    2.98308   -1.12188    0.366918    -0.197299   -0.121171 
O -5.17514    3.55271   -2.96625    0.159133     0.0737953   0.0485895
C -2.7841     3.37674   -1.31878   -0.601328    -0.238424   -0.308259 
C -1.59186    2.86167   -0.877367   0.145218    -0.116016    0.275023 
C  2.78589   -0.529725  -0.838508  -0.303065    -0.095395    0.148032 
C  4.0443    -0.934371  -0.474645   0.259257    -0.261666    0.213511 
H  4.97801   -1.97175    3.15079    0.433228     0.176597   -0.0937781
H  6.64754   -1.41705    2.89767   -0.0131134    0.0960341  -0.233233 
H  6.21619   -3.12542    2.69942    0.158925    -0.066262    0.112385 
H  6.16772   -2.8006    -0.656369  -0.0295035    0.114527   -0.0153018
H  6.98172   -1.25695   -0.259077  -0.000413721 -0.176302    0.0281562
H  7.38062   -2.74955    0.618378   0.0306227    0.0323679   0.0722707
H  3.32049   -2.19454    2.57719   -0.256396    -0.0179667  -0.0624745
H  1.12074   -1.4639     1.94307   -0.229248     0.0967175   0.081688 
H -0.0716284 -0.777449  -1.08095   -0.47085      0.0136019  -0.384653 
H  0.360565   1.76413    0.559922   0.173273    -0.0737574  -0.0424041
H -2.55827   -0.315253  -0.202174   0.0471405   -0.118203    0.0474175
H -4.70714    0.605058  -1.01803   -0.0367883   -0.121824    0.0123839
H -2.88464    4.39895   -1.63661    0.0802007    0.157455   -0.0407435
H -0.71962    3.50002   -0.84741   -0.0205524   -0.0424051   0.0311206
H  2.63852   -0.0616491 -1.80223   -0.00584957   0.0143874   0.0326999
H  4.85212   -0.754257  -1.15926    0.172501    -0.0564201  -0.0792959
36
Energy=-233.479209139 Properties=species:S:1:pos:R:3:forces:R:3
C  6.67517   1.06761   -1.23164   -0.0250869    0.11666    0.576229  
N  5.94636  -0.178037  -1.26065    0.0999097    0.317973  -0.242898  
C  6.66834  -1.38474   -1.57252   -0.000910396 -0.0159691 -0.173196  
C  4.60779  -0.197242  -0.978907  -0.10463     -0.228214  -0.0587337 
C  3.99676   0.828327  -0.242298  -0.0860123    0.0551897 -0.0497536 
C  2.64642   0.81551    0.0211175  0.0551901   -0.253598   0.0401883 
C  1.82238  -0.231982  -0.414237   0.129434     0.0477326  0.217962  
C  0.412549 -0.327001  -0.136307  -0.882402     0.571956   0.353523  
C -0.283457  0.394883   0.772483   0.705652     1.26482    1.39642   
C -1.68321   0.482597   1.16728   -0.280739    -1.35321   -1.5472    
C -2.30024   0.934157   2.34829    0.895137    -0.109119  -0.505947  
C -3.6617    0.843765   2.50638   -0.466511    -0.285092  -0.418974  
C -4.45049   0.312064   1.47921    0.731495     0.164657   0.0647027 
N -5.86719   0.230324   1.64449   -0.637338    -0.149176   0.25464   
O -6.30377  -0.521919   2.4975     0.299889     0.235757  -0.112636  
O -6.55904   0.922152   0.9263     0.121775    -0.0658821 -0.142129  
C -3.85945  -0.113518   0.287919  -0.496022     0.136955   0.324192  
C -2.49666  -0.0399605  0.150188  -0.658327    -0.0650169  0.0208884 
C  2.4362   -1.26541   -1.13346   -0.1117       0.172816  -0.0676217 
C  3.77889  -1.24953   -1.41037    0.123776     0.0561937  0.0526761 
H  5.99751   1.91294   -1.37201    0.062433    -0.155678  -0.226161  
H  7.47161   1.12729   -1.97937   -0.239608    -0.262062   0.00534997
H  7.12412   1.19099   -0.241812   0.285364     0.14789    0.0884289 
H  7.69817  -1.14801   -1.85393   -0.192544     0.0158679  0.171368  
H  6.67577  -2.09665   -0.732295  -0.0106979    0.229425  -0.125232  
H  6.19532  -1.86346   -2.42691    0.0999061   -0.267357  -0.1691    
H  4.59336   1.64034    0.142349  -0.052654     0.0167532  0.0253774 
H  2.23561   1.61821    0.606382  -0.128156     0.118099   0.0251447 
H -0.118377 -1.02849   -0.758857  -0.0110153   -0.331619   0.023479  
H  0.243927  1.12005    1.3839     0.687249    -0.113477   0.00600526
H -1.69472   1.3365     3.14099    0.105164     0.0827643  0.117069  
H -4.15228   1.18611    3.40175    0.0715585    0.0145136  0.134375  
H -4.49338  -0.510146  -0.484655  -0.0466696   -0.0577437 -0.176367  
H -2.03843  -0.392888  -0.763411  -0.155435     0.0963409  0.10862   
H  1.83126  -2.08626   -1.49377    0.0206794   -0.0045018  0.0120484 
H  4.18465  -2.05239   -1.99729    0.0918467   -0.144641  -0.00274248
36
Energy=-233.23778724 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88514  -1.34028   -0.543426   0.515465    0.380715   -0.0263863
N  6.08662  -0.374753   0.173325  -0.396174   -0.428714    0.16952  
C  6.74233   0.613883   0.99004    0.0307257  -0.175202    0.0777392
C  4.72453  -0.416921   0.0531107 -0.29163     0.182708    0.183571 
C  4.10176  -1.0408    -1.03807    0.0364164  -0.00699432  0.183791 
C  2.73127  -1.09897   -1.14457   -0.786017    0.115956    0.31103  
C  1.89375  -0.519529  -0.180916   0.425749    1.47731     0.933815 
C  0.445617 -0.40492   -0.0844593 -1.47169    -0.493536   -1.3768   
C -0.398411  0.633888   0.115375   1.71648     0.597628    0.980077 
C -1.84667   0.762011   0.133572  -0.599202   -1.54126    -0.668964 
C -2.7056    1.20514    1.15597    0.856042   -0.0883317  -0.355299 
C -4.06906   1.13092    1.00701   -0.323322   -0.164114   -0.463386 
C -4.61581   0.624492  -0.178136   0.487433    0.215553    0.0637787
N -6.03483   0.56265   -0.331773  -0.278734   -0.0451036  -0.211771 
O -6.50509   0.771084  -1.43609    0.26146    -0.103804    0.139508 
O -6.6948    0.297925   0.651806   0.00528738  0.0901109   0.156509 
C -3.77967   0.207836  -1.21588   -0.545146    0.195885    0.208878 
C -2.41959   0.264913  -1.04706   -0.233114   -0.0584686  -0.0287127
C  2.51609   0.119879   0.898852   0.478232    0.0769928  -0.117629 
C  3.88125   0.167833   1.01617    0.152277   -0.143116   -0.0580871
H  7.1852   -0.924495  -1.5081     0.0634875  -0.075518   -0.268661 
H  6.37748  -2.29428   -0.714126  -0.0692427   0.293584    0.228032 
H  7.8079   -1.53705    0.0100584 -0.10997    -0.0055564   0.0998437
H  6.00066   1.27991    1.4396     0.316626   -0.171867   -0.125375 
H  7.3469    0.15278    1.78674   -0.15149     0.0530777  -0.135733 
H  7.39585   1.22106    0.367832   0.236597    0.109792   -0.108377 
H  4.70257  -1.47351   -1.82233   -0.0732086   0.00878884 -0.0182847
H  2.30905  -1.57334   -2.01194   -0.19215    -0.0929142  -0.146077 
H  0.032405 -1.37063   -0.325696  -0.767056   -0.29196    -0.0519836
H  0.015032  1.61323    0.333998   0.587848    0.0572359   0.126976 
H -2.28688   1.58803    2.06973    0.0783831   0.0577822   0.129927 
H -4.74247   1.46718    1.77708    0.00129398 -0.00301154  0.12617  
H -4.2305   -0.169236  -2.11622   -0.027302   -0.0517715  -0.161003 
H -1.77379  -0.0812307 -1.84225   -0.0124742   0.0214895   0.0858819
H  1.90278   0.570689   1.6671     0.0552672  -0.0222551  -0.0449748
H  4.29872   0.640822   1.88549    0.0228502   0.0288816   0.162457 
36
Energy=-233.421198582 Properties=species:S:1:pos:R:3:forces:R:3
C  5.08789    3.7942     2.03679     0.171745     0.0367214  0.230813  
N  4.11503    2.94346    2.6792     -0.239034    -0.063164  -0.0987415 
C  3.89089    3.07962    4.09544     0.116426    -0.0318929  0.0590255 
C  3.39754    2.052      1.92952    -0.291364    -0.248649  -0.0784527 
C  3.25265    2.20655    0.542845    0.202595    -0.0356966  0.193937  
C  2.54752    1.29639   -0.210391   -0.567445    -0.452597   0.14496   
C  1.92296    0.185382   0.373904    0.0663588    1.08296    0.753459  
C  1.07427   -0.7912    -0.271782   -1.25555     -0.461128  -1.80755   
C -0.101895  -0.59743   -0.912506    0.972788     0.907748   1.56793   
C -0.964048  -1.52443   -1.61688     0.186895    -1.32723   -0.702791  
C -1.91497   -2.39799   -1.05825     0.613392     0.554885  -0.0250212 
C -2.56561   -3.31953   -1.84192    -0.0464728   -0.110544  -0.593663  
C -2.29544   -3.38472   -3.21405     0.0823666    0.420398   0.340007  
N -2.98553   -4.33639   -4.02593    -0.0376318   -0.125129  -0.305638  
O -3.11314   -4.09647   -5.21347     0.138267     0.0519269  0.252696  
O -3.40227   -5.33923   -3.48398    -0.0874113   -0.0219958  0.0973081 
C -1.37706   -2.50591   -3.79191    -0.45155     -0.386835   0.00912716
C -0.716237  -1.60535   -2.99575    -0.0507724    0.122096   0.0973324 
C  2.05189    0.0416303  1.76126     0.145752    -0.0627449 -0.297562  
C  2.76554    0.938489   2.51365     0.226374     0.184634  -0.0955156 
H  5.65824    4.34738    2.78659    -0.214068    -0.0266037  0.00816379
H  4.63646    4.50781    1.34114    -0.0321598    0.0647765  0.120822  
H  5.81003    3.18636    1.48399    -0.0645189   -0.0496121 -0.0988214 
H  3.63601    4.11325    4.34531    -0.112784     0.0230737 -0.0222811 
H  3.09099    2.41181    4.45188     0.348702     0.494387  -0.246367  
H  4.80932    2.83048    4.62204     0.164934    -0.097947   0.306275  
H  3.68737    3.06222    0.0508056   0.0291038   -0.0848731 -0.0455454 
H  2.45341    1.47549   -1.26618    -0.0643431   -0.0910176 -0.225244  
H  1.52838   -1.76807   -0.30419    -0.168776    -0.460706   0.0890285 
H -0.549681   0.39112   -0.902917    0.219918     0.271447   0.101172  
H -2.11845   -2.35364   -0.00300726 -0.00311421   0.0345659  0.14001   
H -3.2981    -3.99476   -1.43316    -0.0286083   -0.0657988  0.0909873 
H -1.19722   -2.57634   -4.84962     0.0623188    0.0248265 -0.150512  
H  0.0126921 -0.942299  -3.44097    -0.00472754  -0.0223271  0.0721246 
H  1.59149   -0.808117   2.24658    -0.0266762    0.0279768 -0.0103701 
H  2.85881    0.754421   3.56775    -0.000927777 -0.0759337  0.128889  
36
Energy=-233.155822484 Properties=species:S:1:pos:R:3:forces:R:3
C -1.04275   -0.489237    5.40757  -0.158646    -0.0934594   0.134962 
N -1.26523    0.308998    4.22594   0.0144327   -0.300741    0.366149 
C -2.35363    1.25232     4.22659  -0.1761      -0.0647158  -0.136419 
C -0.427087   0.173934    3.15318  -0.118166     0.161043   -0.155867 
C  0.856934  -0.374595    3.28791  -0.0362767   -0.0495104  -0.12115  
C  1.68887   -0.527667    2.20282   0.279492     0.13494    -0.663146 
C  1.30224   -0.123319    0.917193 -1.54195      0.627708   -1.439    
C  1.95055   -0.219928   -0.385253  1.78326     -0.486746    0.456613 
C  1.60888    0.06311    -1.66376  -2.04293      0.575097   -0.330167 
C  2.28921    0.00656397 -2.95105   1.64312     -0.614799    1.28728  
C  1.804     -0.0322725  -4.27108  -0.269239     0.0713701   0.944586 
C  2.66773   -0.156918   -5.33181   0.582309    -0.0980966   0.0487994
C  4.04716   -0.230965   -5.10452  -0.403676     0.212219    0.27247  
N  4.94049   -0.347086   -6.21335   0.335672     0.0768075  -0.165476 
O  5.9073     0.392918   -6.25531  -0.162168    -0.144817    0.236631 
O  4.68681   -1.18621    -7.05275  -0.198243    -0.00848871 -0.106722 
C  4.54952   -0.163809   -3.80346   0.0739004    0.0354258  -0.490094 
C  3.67636   -0.0626543  -2.7504    0.561705    -0.0591166  -0.512657 
C  0.0272789  0.441805    0.786234 -0.586787     0.0574277   0.700999 
C -0.810372   0.583158    1.86238  -0.0449276    0.0930508   0.0592955
H -1.82358   -0.293238    6.14609   0.161466     0.113689   -0.101106 
H -0.0679496 -0.305613    5.8691   -0.104387     0.102454    0.0455463
H -1.11004   -1.55254     5.15977   0.12607     -0.0705759  -0.0476862
H -2.92791    1.15658     3.30095  -0.18784      0.0018058   0.222966 
H -3.02575    1.11089     5.08746   0.352609    -0.0912497  -0.388357 
H -1.95365    2.26306     4.26284  -0.014793     0.318189    0.0514994
H  1.21326   -0.671459    4.26165   0.0408254   -0.0657071  -0.0997502
H  2.66917   -0.936647    2.36827   0.233551    -0.139547   -0.0642621
H  2.94512   -0.58167    -0.181557  0.595955    -0.368273   -0.456377 
H  0.616434   0.451083   -1.86961  -0.43721     -0.09142     0.393391 
H  0.74401    0.017578   -4.44673  -0.181135     0.0346896  -0.0234277
H  2.31563   -0.186018   -6.34904  -0.120786    -0.0421943  -0.0441455
H  5.61419   -0.215868   -3.66271   0.165906     0.0182851   0.0687352
H  4.06596   -0.0356451  -1.7421    8.42306e-05  0.0385868  -0.20931  
H -0.309747   0.757367   -0.191727 -0.0468152   -0.0145917   0.253647 
H -1.78967    0.990191    1.69208  -0.118288     0.131261    0.0115549
36
Energy=-233.79343374 Properties=species:S:1:pos:R:3:forces:R:3
C  1.79257    1.82405   -5.40253  -0.272572   -0.388934    0.0159508
N  1.4579     2.56065   -4.20717   0.137972    0.163426   -0.151967 
C  1.13301    3.95807   -4.33375   0.147232    0.0732012   0.119187 
C  1.44647    1.93371   -2.9913    0.0041817   0.0659736   0.17314  
C  1.31232    0.541567  -2.88321   0.132405   -0.0113104  -0.0257792
C  1.32208   -0.0869708 -1.65936  -0.225146    0.19762     0.194439 
C  1.44415    0.634467  -0.463348 -0.378447    0.177424   -0.236003 
C  1.40215    0.0566     0.85595   0.170758   -0.983807    0.213089 
C  0.821274  -1.11258    1.21238   0.715106    0.250269   -0.800917 
C  0.908661  -1.77183    2.49217  -0.257192    0.151092    0.612777 
C  2.01274   -1.68825    3.36018  -0.382861    0.0915452  -0.410987 
C  1.9924    -2.31496    4.58228  -0.374825   -0.461204    0.295896 
C  0.858364  -3.03287    4.98044   0.0684978   0.529326   -0.568911 
N  0.839574  -3.67114    6.25845  -0.180673   -0.220608    0.645428 
O  0.0460962 -3.27095    7.09172   0.084068   -0.0490201  -0.406251 
O  1.61653   -4.58566    6.44024   0.127388    0.117271   -0.076624 
C -0.258534  -3.102      4.14534   0.391944   -0.107169    0.518789 
C -0.218303  -2.49175    2.91751   0.0979027  -0.0394049  -0.214015 
C  1.55904    2.02634   -0.570679  0.177305   -0.155804   -0.0148749
C  1.56404    2.65542   -1.78886  -0.00563423  0.0298982  -0.199229 
H  2.66271    1.18555   -5.23313   0.111857    0.125352    0.0294164
H  1.98947    2.46489   -6.26711  -0.0458148   0.0580339   0.40019  
H  0.962269   1.15705   -5.65203  -0.0963941  -0.0437556  -0.297077 
H  0.299071   4.21415   -3.6744    0.111609    0.00249796  0.0223617
H  1.99508    4.60071   -4.09562  -0.15067    -0.0186983  -0.0326829
H  0.820402   4.16362   -5.35499   0.0239937  -0.00178102 -0.0389329
H  1.18326   -0.0549    -3.77249   0.0657896  -0.0322167   0.0228929
H  1.19672   -1.15438   -1.63572   0.0517706  -0.183325    0.089171 
H  1.94487    0.61506    1.60101  -0.0920075   0.161432    0.256174 
H  0.295062  -1.68987    0.458939 -0.167612    0.212294    0.040705 
H  2.88729   -1.14279    3.05267   0.0793608   0.0889924  -0.0404406
H  2.82653   -2.26049    5.26112   0.145074    0.0125649  -0.0191195
H -1.11661   -3.65483    4.48317  -0.182804   -0.0337879  -0.02641  
H -1.07494   -2.56718    2.26201   0.0382251   0.0397813   0.0148654
H  1.66428    2.61595    0.329801 -0.0266239  -0.00264518 -0.016451 
H  1.69175    3.72174   -1.80786  -0.0431637   0.185476   -0.0878005
36
Energy=-233.112299953 Properties=species:S:1:pos:R:3:forces:R:3
C -0.404285  5.02123   2.46917    0.158728     0.544451   -0.297823  
N -0.813877  4.3289    1.27053    0.225849     0.259485    0.199146  
C -1.72262   4.97619   0.35959   -0.153205    -0.117618    0.0606692 
C -0.317794  3.07967   1.01588    0.0469838   -0.385699   -0.208682  
C  0.874641  2.6288    1.60117   -0.280419     0.0592513   0.0619163 
C  1.3592    1.36416   1.35855   -0.0538346   -0.520367   -0.572619  
C  0.697353  0.475585  0.49936   -0.203644     1.36019    -0.45774   
C  1.12313  -0.837975  0.0656213  1.87755     -1.56704    -0.177165  
C  2.14906  -1.1803   -0.747832  -0.980845     1.76775    -0.188802  
C  2.67961  -2.4624   -1.17553   -0.319435    -1.47902     0.825987  
C  2.5328   -3.11327  -2.41417   -0.108634     0.80256     0.66913   
C  2.99768  -4.39342  -2.59258    0.576582    -0.494224    0.3932    
C  3.63879  -5.05694  -1.53964   -0.31556      0.950414    0.00468056
N  4.13094  -6.38403  -1.73373    0.124715    -1.00614    -0.0668358 
O  3.46448  -7.31184  -1.31053    0.147024     0.482862   -0.0333169 
O  5.18712  -6.51332  -2.31754   -0.141853     0.175534    0.0295283 
C  3.82055  -4.41633  -0.312359   0.0299226   -0.686062   -0.534914  
C  3.33174  -3.14656  -0.138267  -0.0615477    0.0804784  -0.129863  
C -0.483305  0.932905 -0.0997589  0.168399    -0.125417    0.26676   
C -0.97721   2.1872    0.150317  -0.0323573    0.346119    0.206688  
H  0.68112   5.14531   2.47211    0.0617151    0.0804483   0.159077  
H -0.703869  4.52265   3.39579   -0.0545722   -0.162739   -0.170836  
H -0.831601  6.02817   2.4679    -0.0344787   -0.184758    0.0428233 
H -1.78359   6.04586   0.578324   0.139408    -0.178633   -0.0854772 
H -1.42741   4.83663  -0.692183   0.0509422    0.02152     0.351721  
H -2.7155    4.55458   0.498694  -0.426817     0.0185238  -0.168542  
H  1.43776   3.28629   2.24449   -0.000539044 -0.136052    0.0465503 
H  2.28758   1.07903   1.81946    0.16718     -0.181369    0.0548314 
H  0.57849  -1.61866   0.571022  -0.210323    -0.483852   -0.14831   
H  2.71556  -0.395629 -1.23896   -0.158767     0.474527    0.0717921 
H  2.03432  -2.60723  -3.22185   -0.0914466    0.077166   -0.0894059 
H  2.89675  -4.90706  -3.53362   -0.0978379    0.0395142  -0.11461   
H  4.3234   -4.9501    0.473948   0.0622735    0.00448681  0.185387  
H  3.45165  -2.66141   0.820613  -0.0312396    0.00114954 -0.0708826 
H -1.02674   0.272449 -0.761615   0.0372019    0.0158874  -0.0184355 
H -1.90618   2.46704  -0.310556  -0.117123     0.146675   -0.0956284 
36
Energy=-233.668432908 Properties=species:S:1:pos:R:3:forces:R:3
C -1.71322  -3.83815  -3.34364   -0.166535   -0.252964   -0.0227913 
N -0.803281 -3.84654  -2.22343    0.122145    0.089629   -0.11838   
C -0.39988  -5.11451  -1.67192   -0.146097   -0.0135254   0.089544  
C -0.317794 -2.66228  -1.74037    0.168601   -0.0637599   0.153168  
C -0.319995 -1.49487  -2.51812   -0.0646075   0.0715299   0.146387  
C  0.150222 -0.301177 -2.02118    0.285082    0.450788    0.453016  
C  0.673189 -0.199755 -0.724246   0.755037   -0.882398    1.66744   
C  1.22045   0.913746  0.0413208 -0.408282    1.1467     -1.40563   
C  2.05944   1.03348   1.0964    -0.609414   -0.772525   -0.35798   
C  2.55643   2.2553    1.67784   -0.0318229   0.215866   -0.196308  
C  1.90925   3.4992    1.56262    0.230949   -0.208513   -0.0952646 
C  2.4741    4.63459   2.09039    0.280543    0.0044798   0.166097  
C  3.69867   4.55719   2.76449   -0.22563    -0.189788   -0.00466966
N  4.27443   5.73941   3.32296    0.112918   -0.16691     0.022532  
O  5.20534   5.61606   4.09904   -0.0556077  -0.0660055  -0.0762374 
O  3.80479   6.80635   2.98512   -0.107042    0.227376   -0.0230388 
C  4.34129   3.32675   2.91513   -0.102608    0.347092   -0.0570418 
C  3.77945   2.20331   2.36395   -0.055352   -0.151017    0.116804  
C  0.692704 -1.36988   0.0454757 -0.226565   -0.768516   -0.301925  
C  0.212105 -2.55829  -0.440781  -0.0352944   0.0303166  -0.00836483
H -2.02235  -4.85801  -3.58416    0.21254     0.0698479   0.0395027 
H -1.28305  -3.38045  -4.23942    0.0412559  -0.162656    0.0296263 
H -2.62398  -3.29135  -3.08275    0.0159132   0.137732   -0.00542569
H -1.27932  -5.67663  -1.34575    0.00493194 -0.115916   -0.0650685 
H  0.173886 -5.72172  -2.38952   -0.183926    0.201829    0.0407531 
H  0.22033  -4.93636  -0.796414   0.0477725  -0.222796   -0.193509  
H -0.682354 -1.52819  -3.53343   -0.00618188  0.106596    0.0653878 
H  0.141516  0.557006 -2.66854    0.0168931   0.25759    -0.063043  
H  0.879819  1.8076   -0.455204   0.206996    0.81243     0.123647  
H  2.42416   0.134724  1.58328    0.152545    0.0328217  -0.141695  
H  0.971767  3.56125   1.03899   -0.122222   -0.00956909 -0.0013519 
H  1.99296   5.59495   2.0144    -0.0607039   0.0698579  -0.0437723 
H  5.27676   3.29946   3.44448    0.130525   -0.0560503   0.0587143 
H  4.29088   1.2555    2.46034   -0.0374323   0.010571   -0.0101918 
H  1.08034  -1.3289    1.05425   -0.124399   -0.0991557  -0.130064  
H  0.220708 -3.41259   0.210217  -0.0149247  -0.0809877   0.149125  
36
Energy=-233.278756385 Properties=species:S:1:pos:R:3:forces:R:3
C  5.24172     3.61768    2.29469   0.0771281  0.263886    0.0287789  
N  4.9431      3.03755    1.00735   0.270534   0.0849003   0.507145   
C  5.74619     3.42208   -0.124772 -0.151324   0.0979887  -0.157294   
C  3.93359     2.12057    0.899857 -0.0241633 -0.0657686  -0.225465   
C  3.46164     1.41261    2.01511  -0.107862   0.013746   -0.0929594  
C  2.43217     0.506348   1.90619  -0.406733  -0.528304   -0.349678   
C  1.82184     0.231611   0.674189 -0.397099   0.750012   -1.98139    
C  0.686701   -0.606564   0.308845 -0.376289  -1.2667      1.30974    
C -0.145697   -0.70555   -0.753584  0.377903   1.77992    -0.828143   
C -1.28367    -1.55243   -1.07913   0.462074  -1.1848      1.46984    
C -2.54276    -1.23641   -1.62158   0.81559    0.295868    0.1668     
C -3.51478    -2.19918   -1.74388   0.164663  -0.500758   -0.0623691  
C -3.25077    -3.51362   -1.34075   0.171898   0.379289   -0.169816   
N -4.26308    -4.51191   -1.48108  -0.121447  -0.00351045 -0.137787   
O -5.10969    -4.35658   -2.3432    0.0996454  0.1373      0.127712   
O -4.21937    -5.46585   -0.731979  0.0867383 -0.152535    0.083248   
C -1.99716    -3.85298   -0.828    -0.514044  -0.0958053   0.00422296 
C -1.04185    -2.8785    -0.688871 -0.299721  -0.407991    0.0358126  
C  2.30608     0.924793  -0.442524  0.532877   0.580024    0.10253    
C  3.32217     1.83911   -0.336055  0.207683   0.0709365  -0.045951   
H  6.09524     4.29456    2.21203  -0.0424229 -0.207588   -0.0200845  
H  5.46027     2.8679     3.06087   0.124342   0.0643015  -0.111559   
H  4.39786     4.22307    2.63812  -0.114608  -0.0542083   0.097972   
H  5.12712     3.94838   -0.856565  0.14936    0.207973   -0.0746347  
H  6.59339     4.06409    0.163211 -0.473501  -0.280288    0.0116619  
H  6.13755     2.52884   -0.606291  0.161924  -0.137949   -0.144958   
H  3.91987     1.5648     2.97953  -0.145959  -0.0428022  -0.00343777 
H  2.12414    -0.020943   2.7909   -0.188113  -0.126501    0.166364   
H  0.562115   -1.29145    1.13161  -0.776521  -0.521403    0.264044   
H -0.00744791 -0.0338257 -1.59472   0.201812   0.56746     0.10881    
H -2.74926    -0.225461  -1.9253   -0.0214378  0.173534   -0.020115   
H -4.4834     -1.97718   -2.15868  -0.070482   0.0888467  -0.000767555
H -1.82334    -4.87259   -0.534351  0.0629688 -0.153344    0.0435092  
H -0.0799762  -3.13813   -0.268644 -0.0721311  0.0253281  -0.0842881  
H  1.85402     0.746156  -1.4086    0.160787   0.0739843   0.105566   
H  3.6252      2.36519   -1.22212   0.17593    0.0749533  -0.123061   
36
Energy=-232.795711613 Properties=species:S:1:pos:R:3:forces:R:3
C -0.784829  0.98915    5.21291   1.73294      2.17741   -0.640046 
N -1.32125   0.13148    4.19825  -1.2137      -0.500207   2.10149  
C -1.63189  -1.03967    4.97934  -2.08288     -1.22977   -2.27341  
C -0.702557 -0.0547737  2.99157  -0.0865669   -0.151226  -2.2963   
C  0.662212  0.154562   2.79023   0.38157      0.0280257  0.219138 
C  1.23718   0.250893   1.53766   0.564884    -0.0145001 -0.0464301
C  0.479022  0.0180604  0.380559  1.56502     -0.405638  -0.537825 
C  1.04275  -0.0587789 -0.978157 -0.885105     0.16125    0.138196 
C  2.25832   0.349169  -1.3633   -0.344849    -0.0764991  0.439786 
C  2.80379   0.273326  -2.69113  -0.946622    -1.16213    0.20191  
C  2.40069  -0.6705    -3.65393  -0.273103    -0.214357   0.75191  
C  2.95298  -0.7669    -4.9052   -0.00106356   0.996627   0.762576 
C  3.94718   0.148252  -5.21537  -0.0177284    0.678094   0.493262 
N  4.53122   0.189458  -6.49181   0.755249    -0.691873  -0.0797795
O  4.46772  -0.830286  -7.15027  -0.235633    -0.121117  -0.469157 
O  5.15696   1.1747    -6.81317   0.000895431  0.422632  -0.211137 
C  4.40434   1.05012   -4.24016   1.34954     -0.117532  -2.0348   
C  3.83974   1.09171   -3.02486   0.893243     1.0344     0.696362 
C -0.81835  -0.380272   0.582898 -1.49746      0.269424  -0.278246 
C -1.44905  -0.366833   1.79775   0.292478     0.473794   1.68797  
H -1.23029   1.97417    5.11708  -0.466784     0.324507   0.164988 
H  0.264894  1.18426    4.92756   0.0067851    0.0232229  0.864649 
H -0.867213  0.670006   6.26411   0.021953    -0.0616017 -0.776875 
H -2.51893  -0.923723   5.60726   0.101135     0.284309  -0.041927 
H -1.88145  -1.78337    4.20919   0.0131854   -0.560468   0.522897 
H -0.80654  -1.32825    5.56216   1.0424      -0.742577   0.721139 
H  1.27597   0.177475   3.69554   0.0964836    0.312738  -0.528128 
H  2.30798   0.486439   1.45126  -0.571218    -0.204227   0.125899 
H  0.361078 -0.405066  -1.76559   0.130599    -0.0486089  0.514994 
H  2.85501   0.806319  -0.597502  0.489464     0.185781  -0.0365545
H  1.68787  -1.41471   -3.36034  -0.396038    -0.105332   0.0650027
H  2.53695  -1.44958   -5.58845  -0.00715796  -0.622873  -0.788027 
H  5.30375   1.64966   -4.4539   -0.681595    -0.221246  -0.108765 
H  4.283     1.78438   -2.34303  -0.119235     0.265892   0.618258 
H -1.46489  -0.532609  -0.267776  0.0840862   -0.255872  -0.249308 
H -2.52531  -0.518457   1.81776   0.304824    -0.130444   0.306285 
36
Energy=-232.370639439 Properties=species:S:1:pos:R:3:forces:R:3
C  3.80694   -4.33667   2.63109  -0.507402   1.78492    1.52366  
N  3.27557   -4.23143   1.30442   0.0295964 -2.12458   -0.732885 
C  4.32172   -4.79033   0.48155   0.652154   1.74264   -0.587608 
C  2.65229   -3.1041    0.841621 -1.86556    1.0292    -1.00388  
C  2.88106   -1.83193   1.36718   0.393571   0.0268801  0.384156 
C  2.06194   -0.748753  1.11311   0.458504   0.240287   0.0324307
C  1.004     -0.8487    0.197318  1.72416    2.38625    0.470166 
C  0.332832   0.434276 -0.155608 -1.69323   -1.32814   -0.0253443
C  0.763624   1.67643  -0.408248  0.455166  -1.11378    0.665032 
C -0.0326812  2.79975  -0.822037 -0.994273  -1.28264   -0.276091 
C -1.35588    2.67906  -1.28557   0.494613  -0.680026   0.0466402
C -2.10336    3.7342   -1.74157   0.852895   0.397463   0.887397 
C -1.49866    4.98137  -1.70876   1.4329    -0.182314   0.150037 
N -2.14991    6.16339  -2.10071  -1.55978    0.0817628 -0.643443 
O -3.17318    6.40191  -1.48955  -0.149643   0.351533   0.175763 
O -1.76884    6.78415  -3.06764   0.487637   0.131753   0.206232 
C -0.156622   5.1039   -1.31215  -1.07688    1.96115   -1.26891  
C  0.534905   4.0357   -0.890023  1.41296    0.416207   0.39761  
C  0.89681   -2.04391  -0.46809  -1.34499   -0.638969  -0.360484 
C  1.61035   -3.16892  -0.153361  1.20576   -0.531418   1.31586  
H  2.99502   -4.37361   3.35033  -0.39025   -0.361131   0.1653   
H  4.25649   -3.34984   2.84434   0.726468  -0.492156   0.438409 
H  4.50677   -5.1581    2.8528   -0.4982     0.409027  -0.583236 
H  4.33001   -4.4428   -0.554658 -0.366968  -0.0788074  0.0492267
H  5.19954   -4.34756   0.973356  0.779861  -0.552326  -0.754036 
H  4.33118   -5.84054   0.51505   0.0454538 -1.28458    0.0701926
H  3.79751   -1.72028   1.9541   -0.561012   0.266594   0.14433  
H  2.2609     0.208909  1.61596  -0.0834298 -0.519333  -0.297779 
H -0.750486   0.264039 -0.201257  0.143469   0.0954142 -0.327897 
H  1.80726    1.84798  -0.226937  0.422189   0.327404  -0.229945 
H -1.76934    1.69452  -1.37435  -0.195845  -0.267922   0.137398 
H -3.11013    3.56635  -1.99496  -0.870655   0.146167  -0.488333 
H  0.350791   6.07169  -1.45363  -0.457081  -0.451881   0.259429 
H  1.55769    4.22545  -0.646996  0.531355  -0.312588   0.317062 
H  0.0772322 -2.19746  -1.15335  -0.0474713  0.241196  -0.353416 
H  1.31476   -4.10833  -0.613647  0.413959   0.166745   0.0969612
36
Energy=-231.729512569 Properties=species:S:1:pos:R:3:forces:R:3
C  5.42709   -4.0061   -0.174428  -0.548415   -0.12412    2.06671  
N  5.14367   -2.78311  -0.869585   1.61067    -1.11617   -0.963474 
C  6.40868   -2.09197  -0.850679  -0.709529    1.15318   -2.8043   
C  4.0202    -2.04456  -0.612838  -2.02682     1.23731   -0.889432 
C  3.3619    -2.05418   0.617406   0.275487   -0.421687   0.414826 
C  2.08793   -1.55132   0.798869  -0.0294465  -0.194741   0.402286 
C  1.42571   -0.882854 -0.241575  -0.182543    2.37466    3.0434   
C  0.305894   0.043068  0.277116  -0.8279     -1.96617   -1.33136  
C  0.0907385  1.35567   0.124938   1.7037      0.730215  -1.3722   
C -1.12083    2.15832   0.103289   0.555557   -0.150649   0.786799 
C -1.37874    3.4492   -0.394126   1.54886    -0.599789   0.0728059
C -2.56379    4.11417  -0.211268   0.00396313 -1.38587    0.200195 
C -3.5516     3.43815   0.488289   0.674037   -0.540866  -0.145983 
N -4.81753    4.01902   0.669657  -0.887866    0.183918   1.06651  
O -4.87454    5.04695   1.31588    0.0590968   0.279904  -0.335757 
O -5.78231    3.39586   0.287037  -0.16139    -0.0790533 -0.26595  
C -3.2826     2.17774   1.04722   -2.44134     1.11716    0.672932 
C -2.0995     1.5782    0.85163   -0.907074   -0.949545   0.718216 
C  2.14837   -0.700032 -1.39358   -0.421913    0.186375  -1.37437  
C  3.35818   -1.28822  -1.64701    1.0135     -1.38605    0.766651 
H  4.57893   -4.28721   0.441606  -0.47978    -0.501639  -0.201193 
H  6.16751   -3.69439   0.584532   0.299006   -0.983147   0.0161653
H  5.76475   -4.89565  -0.729719  -0.092575    0.844354  -0.2563   
H  7.21352   -2.65424  -1.33096   -0.23992    -0.169455   0.0978208
H  6.21394   -1.2126   -1.48098    0.564702    0.278503   0.290239 
H  6.68059   -1.82957   0.129819   0.548496    0.60635    1.33295  
H  3.94402   -2.43324   1.46255   -0.545116   -0.136151  -0.120507 
H  1.60096   -1.65423   1.77959    0.320762    0.149259  -0.482875 
H -0.536633  -0.561134  0.637297   0.177935    0.0347463 -0.152933 
H  0.961107   1.94248  -0.0977569  0.58512     0.232425  -0.624955 
H -0.572256   3.97821  -0.86091    0.288057    0.0748972 -0.383396 
H -2.69851    5.04342  -0.684882  -0.326354    0.906732  -0.146697 
H -4.01995    1.73637   1.73687    0.216251    0.246986  -0.596386 
H -1.9793     0.640432  1.34891    0.323975   -0.360788   0.059227 
H  1.67906   -0.231283 -2.24498   -0.133812    0.443187   0.0520392
H  3.7534    -1.23158  -2.65811    0.192617   -0.0142714  0.388311 
36
Energy=-231.967906111 Properties=species:S:1:pos:R:3:forces:R:3
C -4.04695    0.183489  2.2475   -1.22454    0.134282   0.706835  
N -2.95527   -0.704408  2.54196   0.431511  -0.0473167  0.0280241 
C -2.77754   -0.732099  3.97442  -1.8364     0.338234  -0.199444  
C -1.80248   -0.574346  1.81553   2.32493   -1.22142   -1.57575   
C -1.41371    0.617409  1.20272  -0.423084   0.432552   0.205598  
C -0.422098   0.687545  0.243257  0.0164301  0.342934   0.137486  
C  0.342153  -0.442852 -0.082379  1.15024    2.96249    0.681575  
C  1.55748   -0.113905 -0.90947   0.167808  -1.56686   -1.37672   
C  2.69986    0.553937 -0.706202 -1.92108    0.652362   1.23886   
C  3.92304    0.722356 -1.46891  -0.949216   0.310032  -1.84203   
C  4.1412     1.69768  -2.45959  -1.0445    -0.211268   0.705585  
C  5.21245    1.68906  -3.31535   0.533968  -0.596855   1.13661   
C  6.12645    0.659309 -3.15291  -0.84962   -1.00992    0.829174  
N  7.29266    0.533747 -3.92735   0.689603   1.10673   -1.3325    
O  8.13069    1.38834  -3.71551   0.346734  -0.114411   0.0986908 
O  7.35315   -0.277973 -4.82344  -0.0520169 -0.365106   0.371186  
C  5.88426   -0.356561 -2.21337   2.00534   -0.26742   -1.82907   
C  4.81105   -0.308402 -1.41128  -0.0104808 -1.03831    0.98765   
C  0.0929783 -1.57006   0.659311  0.252058  -1.31019   -0.663073  
C -0.957839  -1.70682   1.52586  -1.58578    1.07756    0.425613  
H -4.11684    0.858949  3.09411  -0.136289   0.954207  -0.0403517 
H -4.94503   -0.446247  2.38278  -0.0534316  0.205942  -0.625886  
H -4.10355    0.777855  1.32166   0.434246  -0.81063    0.260103  
H -2.52206    0.247393  4.38661   0.273009   0.187302   0.0414619 
H -3.80497   -0.955042  4.29565   0.395566  -0.310555   0.747101  
H -2.08991   -1.45666   4.30051   0.756271  -0.902125   0.213112  
H -1.90351    1.52226   1.57442   0.0494995 -0.155341  -0.547877  
H -0.213982   1.64847  -0.249551 -0.0629606 -0.501281   0.31544   
H  1.44563   -0.627461 -1.873     0.391241  -0.0550369  0.00537299
H  2.7303     1.15518   0.182086  0.0544934  0.124858   0.822927  
H  3.37954    2.43516  -2.61499  -0.219492   0.336685   0.0994641 
H  5.33893    2.5002   -3.97264   0.272238   0.481413  -0.834638  
H  6.53254   -1.24752  -2.21833  -0.184556   0.650135   0.0799499 
H  4.69563   -1.14603  -0.758432 -0.41835   -0.193983   0.510658  
H  0.617913  -2.48408   0.427222  0.454613  -0.0233917  0.0450425 
H -1.17408   -2.69807   1.91622  -0.0280062  0.4037     0.17382   
36
Energy=-231.98516636 Properties=species:S:1:pos:R:3:forces:R:3
C  0.648664    4.3188    -3.77572    1.03432    1.01387   -1.02472  
N  0.00483991  3.03471   -3.74159   -0.240225   1.22096   -0.44415  
C -1.34324     3.30093   -4.17796   -0.123354  -2.46169   -1.4118   
C  0.152732    2.26668   -2.61828    0.310407  -2.6418     1.16498  
C  0.449962    2.7963    -1.36205    0.0126253  0.430139  -0.100782 
C  0.881242    2.02724   -0.298413   0.0127721 -0.320252   0.952786 
C  0.927548    0.628632  -0.396744  -2.02225   -0.21307    1.41444  
C  0.871464   -0.418375   0.704501   1.66696    0.453766   0.667405 
C  1.96059    -1.18174    0.857628  -0.465011   0.0738279 -1.20317  
C  2.34389    -2.15087    1.8621    -1.99981   -0.79333    0.27938  
C  1.62474    -3.33083    2.12819   -0.352374   0.6857    -0.604623 
C  1.86617    -4.14456    3.20502    0.921996   0.67612   -0.500307 
C  2.90039    -3.76637    4.04735   -0.212186   0.847703  -0.0821071
N  3.22829    -4.52565    5.18517    1.12373   -0.610533  -0.280273 
O  4.18032    -4.13621    5.83283   -0.0757487  0.0211964  0.623549 
O  2.68031    -5.59298    5.34658   -0.466766  -0.125897   0.296987 
C  3.58001    -2.55632    3.82991    0.413484  -1.19145    2.19232  
C  3.29298    -1.78861    2.76893    1.01888    1.09872   -0.16446  
C  0.44958     0.0928198 -1.56603    0.403747  -0.685884  -1.46764  
C  0.132225    0.825891  -2.67766    0.221096   1.80469   -0.733296 
H -0.070005    4.98989   -4.23511    0.160609   0.668767   0.373396 
H  1.41913     4.2349    -4.5636     0.393791   0.137129   0.580754 
H  1.04627     4.80156   -2.86879   -0.0504324 -0.581153  -0.338534 
H -1.38256     3.88336   -5.10197    0.137992  -0.188802   0.112209 
H -1.72321     2.29749   -4.41717   -0.642863   0.253962   0.108033 
H -1.90385     3.77229   -3.4245    -1.02462    0.617238   0.975451 
H  0.2605      3.86718   -1.24319    0.481938  -0.356092   0.244218 
H  1.16507     2.51859    0.643695  -0.234306  -0.257604  -0.436541 
H  0.0716771  -0.537327   1.44668    0.180392   0.68442   -0.546013 
H  2.66611    -1.14526    0.0499245  0.663497   0.394522  -0.179986 
H  0.781171   -3.55602    1.50704   -0.154979  -0.126683  -0.393013 
H  1.33359    -5.04799    3.28341   -0.436927  -0.77779    0.48507  
H  4.27862    -2.19559    4.60187   -0.283125  -0.435225  -0.497363 
H  3.83761    -0.871329   2.71304    0.0769698  0.528253  -0.448164 
H  0.49898    -0.974396  -1.71924   -0.256773  -0.225325   0.253892 
H -0.0537313   0.292944  -3.6067    -0.193443   0.381598   0.132074 
36
Energy=-231.683830032 Properties=species:S:1:pos:R:3:forces:R:3
C  6.55393  -2.09873   0.574868   -0.677281  -0.690167  -2.40855  
N  5.72406  -1.1888    1.30717     1.22563    0.680614   1.37852  
C  6.06612  -1.46743   2.68173    -1.53686   -1.07049    0.440443 
C  4.39803  -1.00728   1.02039    -1.80292    1.46773   -0.472261 
C  3.61896  -1.96062   0.36376     0.191191  -0.296963  -0.234918 
C  2.38045  -1.68183  -0.181376   -0.837736  -0.333973  -0.0979121
C  1.7792   -0.428562  0.00765081 -2.35703   -1.05376    1.82923  
C  0.269946 -0.134303  0.0225182   0.623988  -0.648854  -1.62525  
C -0.142631  0.99517  -0.566072    0.95397    1.08902   -1.08834  
C -1.41802   1.385    -1.14229     0.402968   0.255144   0.794489 
C -1.74668   2.32071  -2.14064     1.39448   -0.0289334  0.479824 
C -3.03276   2.65057  -2.48294     0.388492  -1.27198    0.511469 
C -4.04362   1.98864  -1.8031      0.403958   0.070754   0.60851  
N -5.39481   2.26035  -2.08338    -0.507237  -1.13619   -0.212447 
O -6.20852   1.88788  -1.2608     -0.38009    0.354127   0.203546 
O -5.6754    2.67586  -3.18525    -0.0834953  0.607407  -0.261986 
C -3.7285    1.1034   -0.758857   -2.49576    0.632989  -0.0710198
C -2.45238   0.828101 -0.453601   -0.945306  -1.02221    0.795288 
C  2.45704   0.446324  0.818756    1.00574    1.43742    0.0358121
C  3.73377   0.248031  1.27095     1.51899   -1.06862   -0.319254 
H  6.98928  -1.582    -0.274456    0.425133   0.362671  -0.133455 
H  5.86575  -2.80925   0.0819292   0.703244  -0.479642   0.197877 
H  7.35916  -2.62179   1.11493    -0.59891    0.444768  -0.159509 
H  5.26553  -1.28301   3.40257    -0.0127555  0.353579  -0.17322  
H  6.19584  -2.55739   2.62126     0.195274   0.0231397  1.31818  
H  6.94584  -0.975315  2.9785      1.1203     0.562131   0.366148 
H  4.02189  -2.97768   0.35693    -0.363645   0.274608  -0.489542 
H  1.85067  -2.46251  -0.746553    0.209726   0.354105   0.389929 
H -0.50445  -0.855161  0.314607    0.908677  -0.232432  -0.286756 
H  0.615951  1.73847  -0.719501    0.587963   0.21317   -0.55603  
H -0.948378  2.874    -2.59312     0.374361   0.0325683 -0.294527 
H -3.18713   3.30116  -3.29465    -0.463135   0.700662  -0.527601 
H -4.54461   0.720447 -0.125287    0.331359   0.135504  -0.604261 
H -2.31713   0.173372  0.379578    0.381154  -0.251815   0.273109 
H  2.06726   1.4417    0.967595   -0.333797  -0.0123934  0.276092 
H  4.24444   1.08225   1.74531     0.0493537 -0.453701   0.118383 
36
Energy=-232.229730487 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57621   1.63822   -0.877025  -0.461831   1.43266   -1.21534   
N  5.80582   1.67803    0.332942   0.660898   0.333677   0.312736  
C  6.74607   1.33495    1.37315   -0.560827  -1.89961   -0.00680579
C  4.58147   1.06716    0.36984   -2.61618    0.0111212  0.800146  
C  4.21003   0.0428365 -0.501796   0.458791  -0.0190503 -0.246506  
C  2.9037   -0.376027  -0.665607  -0.893969  -0.609652  -0.149338  
C  1.87891   0.137952   0.142818   0.0523391 -1.32349    1.2816    
C  0.500858 -0.380578   0.424861  -0.524513  -0.22161   -1.72226   
C -0.470763 -0.0542737 -0.436441   1.60487   -0.688931  -0.0496462 
C -1.79421  -0.622175  -0.512438  -0.364265  -0.729694  -0.380717  
C -2.19842  -1.81738   -1.13564    1.21928    0.590008  -0.211014  
C -3.49475  -2.26331   -1.16151    0.324811   0.887063   0.845992  
C -4.43233  -1.47958   -0.506622   0.543013   0.533539   0.521542  
N -5.77524  -1.87821   -0.407785  -0.759785   0.256295  -0.780801  
O -6.19035  -2.6131    -1.28249   -0.115951  -0.436218   0.0720097 
O -6.46451  -1.38327    0.45562   -0.103518  -0.0545854  0.369039  
C -4.05241  -0.25168    0.0602176 -2.64202   -0.479887  -0.162931  
C -2.77199   0.145417   0.0435305 -0.214123   1.20548    0.580849  
C  2.27199   1.00218    1.13347    0.302981   1.52088    0.590378  
C  3.53097   1.52815    1.24377    1.6311     0.162267  -0.940759  
H  7.46107   2.23745   -0.687737   0.391436  -0.0858841  0.068017  
H  6.03623   2.2556    -1.61775   -0.0471552 -0.668642  -0.145936  
H  6.89313   0.674177  -1.30579   -0.286627   0.0955763  0.273026  
H  6.30477   0.883679   2.26545   -0.238387   0.29603   -0.0830439 
H  7.30865   0.542131   0.859907   0.777857  -0.143792   0.930711  
H  7.354     2.15002    1.63818    0.769934   0.989147   0.292502  
H  5.03301  -0.463929  -1.01435   -0.576557   0.215632  -0.256014  
H  2.67221  -1.14107   -1.42104    0.112459   0.324832   0.431445  
H  0.22095  -1.01878    1.2728     0.793214   0.199552  -0.366608  
H -0.204172  0.674996  -1.1771    -0.101501   0.116189  -0.5544    
H -1.46836  -2.36117   -1.70085    0.382041  -0.289512   0.0402594 
H -3.69493  -3.20656   -1.58124   -0.533305  -0.709408  -0.444776  
H -4.83867   0.428785   0.424707   0.362537  -0.614122  -0.00431697
H -2.59142   1.10995    0.465689   0.536732   0.372743   0.182164  
H  1.52516   1.4649     1.76035   -0.199268  -0.254802   0.241996  
H  3.68541   2.3443     1.94504    0.315478  -0.31381   -0.113198  
36
Energy=-231.255433374 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7643    1.71476    0.386544   -0.0524136   0.829827   1.6181   
N  5.79941   1.74229   -0.677108    2.09939    -0.211871  -0.852444 
C  5.92538   3.05532   -1.26057    -2.70053    -0.0182778 -1.23154  
C  4.54354   1.22735   -0.500488   -1.88399    -1.61298   -0.980872 
C  3.90859   1.16571    0.740475    0.341999    0.248869   0.380578 
C  2.78362   0.399877   0.978637    0.0829571   0.151668   0.349776 
C  2.13991  -0.274529  -0.0695666  -2.09551     2.08509    2.04619  
C  0.713977 -0.677289   0.309069    0.828154   -2.08577   -0.64301  
C -0.499912 -0.178429   0.0445334   0.922106    1.55463   -1.50838  
C -1.81053  -0.801367  -0.00812972  0.156122    0.31463    0.505616 
C -2.94781  -0.522206  -0.788482    1.36235     0.977872   0.0880518
C -4.15497  -1.15275   -0.629857    0.971214   -0.919733   0.475625 
C -4.2178   -2.1327     0.348872    1.18928     0.330916   0.836997 
N -5.3719   -2.89235    0.606749   -1.61154     0.0165225 -0.864789 
O -5.67724  -3.66054   -0.284392   -0.0576161  -0.377294   0.0696068
O -6.0578   -2.66131    1.57716     0.409378   -0.135057   0.30435  
C -3.10982  -2.37249    1.17849    -2.35008    -1.05849    0.773187 
C -1.95642  -1.71532    0.99074     0.407589   -0.994772   0.990389 
C  2.6488   -0.0574732 -1.32523    -0.213491   -0.927264  -1.06508  
C  3.82681   0.592047  -1.57869     1.5123      0.618458   1.0706   
H  6.24316   1.66618    1.3373      0.152193   -0.541312   0.502978 
H  7.14468   2.75241    0.387139    0.863024   -1.02637    0.802192 
H  7.58599   0.981102   0.401453   -0.564078    0.0976165 -0.59905  
H  5.85203   3.08869   -2.35056     0.0533291  -0.262662  -0.0540719
H  5.02715   3.55072   -0.865272    0.239582    0.996086  -0.293299 
H  6.81224   3.51848   -0.939446    0.709396    0.836794  -0.293005 
H  4.32114   1.81785    1.51593    -0.226594   -0.549358   0.0866371
H  2.37501   0.342256   1.99808     0.172555    0.125135  -0.558401 
H  0.75418  -1.67993    0.753741   -0.14629    -0.0183956 -0.209454 
H -0.518674  0.849536  -0.262737    0.0974892   0.543707  -0.674605 
H -2.89371   0.29297   -1.48181     0.130672    0.182719  -0.403642 
H -4.92881  -0.937905  -1.30882    -0.912907    0.130004  -0.331545 
H -3.23585  -3.03164    2.05241     0.00468995  0.176248  -0.639623 
H -1.18679  -1.94053    1.6965      0.548479    0.119459   0.0924858
H  2.2241   -0.582239  -2.16732    -0.445272    0.0903868 -0.110663 
H  4.23209   0.543236  -2.58621     0.00606     0.312974   0.320116 
36
Energy=-231.957010383 Properties=species:S:1:pos:R:3:forces:R:3
C -4.06452    -2.49827   0.604611   1.87091   -2.39879    0.233166 
N -3.51154    -1.17642   0.607537  -2.5425     0.299267   0.739659 
C -4.50011    -0.457136 -0.157451   1.65187    2.62687   -0.801086 
C -2.18875    -0.927183  0.359199   1.89142    1.0371     0.702725 
C -1.36928    -1.79286  -0.366074  -0.107301  -0.5293    -0.0907229
C  0.00913291 -1.69992  -0.377035   0.133493  -0.384592  -0.326656 
C  0.661183   -0.632931  0.258797   2.01956    0.591926  -3.57079  
C  2.05223    -0.247131 -0.321626  -1.00501   -1.94476    2.24013  
C  2.65771     0.940529 -0.198247  -0.668635  -0.260333  -0.0267943
C  4.0677      1.19951  -0.305053  -0.282167  -1.43868   -0.0326248
C  5.05687     0.212785 -0.137143  -0.710632  -0.250502   0.277322 
C  6.40336     0.466311 -0.188812  -0.825658   0.686971  -0.661393 
C  6.77735     1.77631  -0.446116  -0.784599   0.886068  -0.159134 
N  8.1191      2.16577  -0.59116    0.694156  -0.701519   0.765383 
O  8.89308     1.26861  -0.862346   0.48484   -0.102421  -0.341794 
O  8.45011     3.30019  -0.328356  -0.0732728  0.408362  -0.263012 
C  5.80095     2.7811   -0.548098   2.21347    0.793906   0.347846 
C  4.4964      2.48095  -0.473744  -0.631128   1.43714   -0.100319 
C -0.152039    0.326768  0.806913  -0.207956   0.872679   1.31399  
C -1.50875     0.203643  0.941143  -1.21793   -1.27334   -0.0778734
H -3.84515    -2.98544   1.54929   -0.137458  -0.0822125  0.563402 
H -3.44481    -3.07991  -0.101841  -0.836126  -0.43371   -0.172091 
H -5.13936    -2.61532   0.393279   0.836478   0.14246    0.215681 
H -4.83014     0.486524  0.284313   0.0452484 -0.0109692  0.232175 
H -3.9317     -0.20342  -1.06356   -0.851809   0.362117  -0.549253 
H -5.32606    -1.07356  -0.362349  -0.902051  -0.0201172 -0.487927 
H -1.88977    -2.52695  -0.988186   0.543532  -0.0950408  0.298496 
H  0.597613   -2.458    -0.914201  -0.329846   0.471407   0.161794 
H  2.68092    -1.0988   -0.61155   -0.469409   0.161852   0.0782421
H  2.00367     1.77761  -0.0466126  0.098755   0.48147    0.29253  
H  4.7412     -0.773286  0.138844  -0.121755  -0.35368   -0.092138 
H  7.0713     -0.343947 -0.131245   0.872553  -0.45977    0.216962 
H  6.12607     3.83329  -0.58395   -0.0308955 -0.680788  -0.245857 
H  3.83536     3.31857  -0.524442  -0.681268   0.125123  -0.0930672
H  0.289427    1.14995   1.34761    0.208078   0.258154  -0.211646 
H -2.03067     0.931859  1.55679   -0.146943  -0.222335  -0.375331 
36
Energy=-232.69270454 Properties=species:S:1:pos:R:3:forces:R:3
C -0.26935   -3.35535   4.24736   -0.757739   2.2263      0.612957 
N -0.27736   -3.65965   2.8469     0.862443  -1.40995     0.391654 
C  0.33132   -4.96704   2.78629   -1.30833   -0.654389    0.90643  
C  0.179915  -2.76299   1.91929   -0.160495   1.43822    -2.26159  
C  1.06903   -1.73177   2.22426    0.304524   0.0453751   0.383564 
C  1.30855   -0.663859  1.38107    0.414676   0.413678   -0.0188244
C  0.747359  -0.624691  0.0959797  1.44085    0.743538   -0.149461 
C  1.07054    0.37966  -0.932058  -0.684947   0.286417   -0.214149 
C  1.64265    1.57097  -0.717958  -0.722463  -0.283113    1.0179   
C  1.93695    2.66183  -1.61825   -1.31145   -0.79057    -1.27047  
C  1.02147    3.13469  -2.57668   -0.138344  -0.867054    0.509004 
C  1.34016    4.04418  -3.552      0.775742   0.00776459  0.89236  
C  2.6414     4.52266  -3.5511     0.53628   -0.969755    0.34503  
N  3.10499    5.45775  -4.49404   -0.782588   1.29856    -0.168776 
O  3.66262    6.42804  -4.01963    0.622421   0.0494525  -0.111402 
O  2.78737    5.35074  -5.65731    0.101147  -0.313315   -0.186187 
C  3.58114    4.00793  -2.64262    0.802406   1.60056    -1.84053  
C  3.22019    3.10639  -1.71829    1.10299   -0.197849    1.03616  
C  0.0297751 -1.73223  -0.279805  -1.29013   -0.537045   -0.51548  
C -0.326188  -2.7455    0.568963   0.0931172 -0.424595    1.79191  
H -1.27432   -3.50988   4.62688   -0.301991  -0.493678    0.202763 
H -0.15683   -2.25965   4.3378     0.29309   -0.308804    0.352122 
H  0.436642  -3.89137   4.90151   -0.0379759  0.314498   -0.477719 
H  1.20878   -5.0468    3.43303    0.297668   0.0476146  -0.199402 
H -0.457322  -5.5829    3.24154    0.391421  -0.647003   -0.295256 
H  0.56732   -5.27608   1.81009    0.136318  -0.397851   -1.20802  
H  1.62484   -1.84737   3.15943   -0.258183   0.478911   -0.208871 
H  1.96889    0.150125  1.71412   -0.286249  -0.506364   -0.162121 
H  0.730187   0.167144 -1.95365    0.225731  -0.226584    0.417424 
H  1.84382    1.80757   0.309188   0.490676   0.0895471   0.430183 
H  0.0471908  2.68948  -2.60345   -0.398429  -0.0165826   0.201307 
H  0.573989   4.40176  -4.17737   -0.41123    0.372119   -0.848282 
H  4.64211    4.27694  -2.76935   -0.681824   0.0855793   0.1286   
H  4.01453    2.74882  -1.09997    0.0865552 -0.414737    0.546789 
H -0.462959  -1.74393  -1.23998    0.208305   0.0233809  -0.313623 
H -1.05132   -3.47584   0.21895    0.346007  -0.062276    0.283991 
36
Energy=-232.946624761 Properties=species:S:1:pos:R:3:forces:R:3
C -1.22519    3.7125     4.35301    0.890407   0.251398    1.03829  
N -2.3257     3.35035    3.52596   -1.16272    2.86756    -0.0760595
C -3.46447    3.15428    4.37427   -0.26823   -1.3628      0.158711 
C -2.04848    2.47769    2.47436    0.512596  -1.01492    -0.82217  
C -1.55271    1.17915    2.69175   -0.409689  -0.224771   -0.52659  
C -1.20142    0.367338   1.60734    0.103417  -0.472414    1.09587  
C -1.33343    0.813433   0.313272  -0.600244   0.948638   -0.39486  
C -0.988335   0.0657455 -0.86171    0.0189487 -0.469065    0.21988  
C -0.696143  -1.24907   -0.901126  -0.21242    0.527542   -0.391314 
C -0.401322  -1.94518   -2.12691    0.151562  -1.22527     0.774381 
C -0.335853  -1.41534   -3.40476   -0.469154   0.481258   -0.277036 
C -0.188099  -2.19498   -4.52949    0.298221   0.149806    0.0951381
C  0.062504  -3.54279   -4.392     -0.320731  -0.425986    0.172814 
N  0.221784  -4.42884   -5.51996   -0.48544    1.28856    -0.733845 
O -0.100356  -3.9578    -6.61146    0.328671  -0.489355    0.701686 
O  0.64113   -5.54388   -5.34005    0.0930343 -0.281882    0.107375 
C -0.0123938 -4.08157   -3.11635    0.830716  -1.90468    -0.135145 
C -0.21021   -3.34226   -1.99403   -0.510521   0.414697    0.185598 
C -1.87197    2.10965    0.0929407  0.489563  -1.07614     0.498287 
C -2.18486    2.92914    1.13216    0.227574   0.625742    1.3801   
H -0.377731   4.02248    3.78797    0.519644   0.80845    -0.750611 
H -0.904988   2.78423    4.74779    0.857989  -1.09371     1.58033  
H -1.39353    4.45478    5.2103    -0.225109  -0.963025   -1.50831  
H -3.47207    3.79378    5.25964    0.160392  -0.00271303 -0.419325 
H -4.3913     3.24466    3.85547   -0.699946   0.465486   -0.62917  
H -3.45274    2.11024    4.69547   -0.133916  -0.403611    0.674698 
H -1.51849    0.735015   3.6884     0.126296   0.363965   -0.25136  
H -0.82177   -0.65256    1.78156   -0.168168   0.672335    0.0505675
H -1.01784    0.649465  -1.77011    0.138352  -0.114832   -0.0892049
H -0.766918  -1.88362   -0.0226403  0.153083   0.293864   -0.0949052
H -0.538239  -0.369901  -3.54871    0.0935043  0.223153   -0.0210924
H -0.225295  -1.76873   -5.50004    0.0298827  0.339146   -0.609432 
H  0.174117  -5.16432   -3.06124   -0.218651   0.423735    0.153069 
H -0.353575  -3.83356   -1.02777    0.261372   0.25621    -0.394112 
H -2.02543    2.36072   -0.922132  -0.0894858  0.636195   -0.701626 
H -2.41152    3.98957    0.996214  -0.310798  -0.512558   -0.0606359
36
Energy=-231.36232286 Properties=species:S:1:pos:R:3:forces:R:3
C  0.956601  -0.343166   5.22255   1.45714   -0.384575    0.480821 
N -0.392865  -0.193449   4.79457  -0.679161   1.12872     2.10299  
C -1.18919   -0.902855   5.75358  -1.77767   -0.476468   -1.11238  
C -0.63322   -0.315817   3.42654   0.140597  -0.486966   -1.44409  
C -0.344009  -1.49734    2.71972  -0.674799   0.150047   -0.358313 
C -0.514741  -1.54888    1.33171   0.380947  -0.872717    0.0285099
C -0.968161  -0.456467   0.630227 -0.659754   2.00856     0.391386 
C -1.05003   -0.267979  -0.800725 -0.496066  -0.530856   -1.30246  
C -1.85371    0.593144  -1.45512  -1.63682    3.46614    -0.0527615
C -2.08917    1.13894   -2.87237   2.87896   -4.11878     0.589469 
C -3.09546    1.71145   -3.63231  -0.641583  -0.0606326   1.23941  
C -3.18215    1.55347   -4.99694   0.469026   0.484081   -0.0285319
C -2.15355    0.93624   -5.67467   0.0889065 -0.651108    0.0504433
N -2.17573    0.716122  -7.10081  -1.161      1.07457     0.0736908
O -3.00107    1.38563   -7.7234    0.64172   -0.581428    0.288437 
O -1.41388   -0.0789294 -7.58972   0.210385  -0.154159   -0.0798478
C -1.14844    0.351357  -4.91911   1.74874   -0.41626    -1.46989  
C -1.06712    0.446367  -3.56645  -0.165538   0.0319086  -0.913916 
C -1.29849    0.723589   1.34932   0.259247  -1.15112     0.138448 
C -1.1051     0.807958   2.69279   0.751025  -0.257505    1.35041  
H  1.55426    0.490094   4.93614   0.407289   1.20252     0.116663 
H  1.3268    -1.11147    4.59587   1.2177    -1.56112    -0.268639 
H  1.17843   -0.602503   6.31699  -0.861878   0.514356   -1.54253  
H -0.799797  -1.87325    6.06919   0.138663  -0.114576   -0.0981382
H -1.40309   -0.303934   6.60907   0.296174   0.572604    0.806522 
H -2.16919   -1.05048    5.29409  -0.207522  -0.35784    -0.0172811
H -0.0761352 -2.42372    3.2314    0.0735628  0.444692   -0.0502417
H -0.295524  -2.47911    0.7828   -0.03663    0.463959    0.368415 
H -0.445649  -0.97801   -1.34605  -0.0322958 -0.254785   -0.191386 
H -2.387      1.38889   -0.943464 -0.366817  -0.617518    1.32866  
H -3.91898    2.18997   -3.13485  -0.224881   0.156545    0.201863 
H -4.00972    1.93349   -5.54074  -0.538266   0.326199   -0.267717 
H -0.36187   -0.147166  -5.50473  -0.305065   0.00997231  0.355166 
H -0.304641  -0.114213  -3.01876  -0.28052    0.557301   -0.573805 
H -1.71887    1.49737    0.764942 -0.0307066  0.849553    0.0555985
H -1.1624     1.75449    3.23607  -0.383108  -0.393318   -0.194974 
36
Energy=-231.30121916 Properties=species:S:1:pos:R:3:forces:R:3
C -4.79409   0.655179  -4.27251   0.291116   0.820254   -1.22943  
N -5.12476   0.13123   -2.9909   -2.0738    -1.86991    -1.23224  
C -6.39159   0.689651  -2.61911   0.088668   0.964303    1.24333  
C -4.08092   0.0254212 -2.07252   1.19325    0.215095    0.747992 
C -3.35899   1.14854   -1.62904  -0.0294101 -0.30223     0.656765 
C -2.26017   0.989645  -0.777157 -0.291501   1.09579    -0.416236 
C -1.86356  -0.257067  -0.353544 -0.219134  -0.780126   -0.671363 
C -0.724554 -0.488618   0.488956  0.783499   0.31728     0.867499 
C  0.283816  0.363533   0.75857  -0.776925   3.75526     1.97662  
C  1.24924   0.470465   1.94172  -0.500798  -3.96297    -2.12231  
C  1.89048   1.32133    2.82645  -0.771058   0.872424   -1.17138  
C  3.00012   0.947614   3.55015  -0.118214  -0.477132    0.224511 
C  3.41361  -0.366454   3.52702  -0.217242   0.121583   -0.381095 
N  4.5644   -0.826017   4.26704   1.21226    0.545566   -0.622633 
O  5.6503   -0.426895   3.84449  -0.989614  -0.314019    0.504954 
O  4.4124   -1.56162    5.20903  -0.16503   -0.0577719  -0.0146592
C  2.78294  -1.22103    2.63531   0.942184  -2.11594     0.891577 
C  1.71925  -0.863669   1.86969   0.951374  -0.00715078  0.479376 
C -2.61724  -1.38756   -0.769091  0.553815   1.19935     0.38077  
C -3.66534  -1.25989   -1.62619  -0.739598   0.631354   -1.2058   
H -4.07051   0.0562986 -4.77384   0.354018  -1.04574    -0.594039 
H -4.24271   1.52882   -4.04269   0.566833   1.926      -0.507053 
H -5.63525   0.916111  -5.00642   0.992422  -0.686606    1.38812  
H -7.00252   1.01068   -3.46564   0.293463  -0.289992    0.17462  
H -6.95884   0.04386   -1.98863  -0.499615  -0.900256    0.321573 
H -6.19053   1.55485   -1.98323  -0.291224   0.705436    0.0816619
H -3.68429   2.16674   -1.85087   0.0878953 -0.399242   -0.175206 
H -1.70266   1.87268   -0.424866 -0.398717  -0.463904   -0.303028 
H -0.765976 -1.45833    0.963019  0.170549  -0.0853595   0.264189 
H  0.294547  1.3832     0.384988 -0.569735  -0.073422   -0.972157 
H  1.60076   2.3555     2.86086  -0.199827   0.274696    0.0685571
H  3.51943   1.64619    4.15622   0.176696   0.538166    0.397626 
H  3.16261  -2.2535     2.63887  -0.202784   0.347507   -0.235167 
H  1.32438  -1.55236    1.11778   0.338298   0.210792    0.6622   
H -2.3126   -2.30583   -0.343737  0.0908185 -0.965391   -0.0219827
H -4.13404  -2.11889   -2.11282  -0.0329332  0.256292    0.543832 
36
Energy=-232.293291684 Properties=species:S:1:pos:R:3:forces:R:3
C -6.21613   1.7249     -1.99609    0.804074   0.131632   -1.13448   
N -5.92142   1.33838    -0.655994  -1.77856    0.0756979  -0.0129891 
C -6.5482    2.30294     0.199426   0.720184   0.876458    0.465934  
C -4.61277   0.916601   -0.424119   1.62766   -0.145496    0.20514   
C -3.50382   1.74031    -0.690565   0.266258  -0.25593     0.605452  
C -2.20399   1.24728    -0.530167  -0.122925   1.05361    -0.327147  
C -1.97985  -0.042495   -0.109105  -0.940037  -0.687771   -0.0669523 
C -0.690169 -0.644811    0.0715889  0.945912   0.44378     0.133232  
C  0.488939  0.00731551  0.0815702 -1.07213    0.204156    2.99929   
C  1.72774  -0.563692    0.677595   0.358088  -0.631744   -2.77444   
C  2.32116  -0.84788     1.8962    -0.966864   0.929847    0.241996  
C  3.59425  -1.35979     2.00524   -0.151753  -0.31517    -0.173515  
C  4.26421  -1.75854     0.869269   0.084042   0.493053    0.403873  
N  5.6054   -2.28856     0.937977  -0.140973  -0.0882408  -1.70311   
O  6.13028  -2.45834    -0.163254   0.0692205 -0.0364911   0.970139  
O  6.11803  -2.5397      1.99896   -0.143292   0.0927305   0.208665  
C  3.6805   -1.46704    -0.354451   1.37964   -1.15662    -1.47364   
C  2.44766  -0.913161   -0.490993   0.547907   0.328854    0.353104  
C -3.09962  -0.861152    0.198579   0.894087   0.947597   -0.406689  
C -4.37102  -0.415019    0.0143686 -1.1313     0.843319   -0.706119  
H -7.24767   1.56863    -2.20836   -1.08584    0.355777    0.148408  
H -5.75295   0.950021   -2.54845    0.857078  -0.553117   -1.32043   
H -5.89761   2.74064    -2.4216    -0.174552  -0.918025    0.909963  
H -7.59691   2.488      -0.0431731  0.226396  -0.33871    -0.127621  
H -6.45206   2.07545     1.23641   -0.100032  -0.627302    0.829774  
H -5.99263   3.23722     0.0906969 -0.162125   0.733307   -0.0552743 
H -3.61736   2.79894    -0.931729  -0.163307  -0.451017   -0.126758  
H -1.33791   1.8985     -0.731402  -0.615977  -0.30311    -0.00331885
H -0.730548 -1.70971     0.24812    0.273701  -0.0544348   0.140152  
H  0.551556  1.08964     0.0178911 -0.17401   -0.123483   -0.329551  
H  1.83108  -0.539505    2.80138   -0.268799  -0.00917334  0.212614  
H  4.05339  -1.48861     2.95266    0.198242  -0.103888    0.658399  
H  4.2634   -1.78592    -1.23121   -0.307571   0.291854    0.246644  
H  2.08043  -0.620645   -1.4785     0.104099  -0.350142    0.438866  
H -2.86031  -1.81105     0.595287  -0.198695  -0.920273    0.15067   
H -5.23793  -1.07933     0.0533004  0.34215    0.268465    0.419703  
36
Energy=-231.81989464 Properties=species:S:1:pos:R:3:forces:R:3
C -1.59375   -3.04339     4.74161  -0.797356  -0.769043    0.845852 
N -0.424889  -2.67068     4.01897   0.622846  -1.6606      0.168963 
C  0.567995  -2.25246     4.96649   1.29349    0.469133   -1.31838  
C -0.653839  -1.93013     2.85992  -0.433712   1.04411    -1.22343  
C -1.26339   -0.662567    2.89117   0.568336   0.104182   -0.444156 
C -1.55791    0.00827674  1.69887  -0.175681   0.596727    0.698072 
C -1.25903   -0.548436    0.477479  0.385982  -1.17314     0.409497 
C -1.51399    0.0138262  -0.81857  -0.172673   1.50454    -0.661268 
C -1.35313    1.31532    -1.12826   3.40194   -0.670836   -0.322632 
C -1.18208    1.86515    -2.51701  -3.17721   -0.428622    0.491764 
C -0.251356   2.21109    -3.4824    0.610776  -0.11546     1.40102  
C -0.593673   2.84011    -4.65791  -0.407216  -0.152815   -0.208488 
C -1.92401    3.00188    -4.9778    0.046212  -0.00125427  0.479998 
N -2.35302    3.64692    -6.19556   0.429356   1.38077     0.0412765
O -2.05917    4.8395     -6.28742  -0.19309   -1.1454     -0.0113885
O -2.96776    3.01669    -7.01803  -0.0725601 -0.144995    0.0858949
C -2.86065    2.66766    -4.01126  -1.94877    0.181334   -1.46121  
C -2.54639    2.09447    -2.82046   0.256473   0.613059   -0.314709 
C -0.606928  -1.81041     0.447191 -0.731828   1.10964     0.277479 
C -0.345201  -2.49645     1.59187  -0.318763  -0.443204    1.48443  
H -2.50003   -2.83935     4.22145  -0.704379  -0.334474   -0.919391 
H -1.615     -2.32675     5.52011  -0.564787   0.4596      1.81217  
H -1.65039   -4.09686     5.19024   0.51212    1.22657    -0.833139 
H  0.382433  -1.30371     5.47476  -0.229683   0.19095     0.0816775
H  0.775317  -3.01245     5.68466  -0.325059  -0.631358    0.602756 
H  1.50064   -2.17244     4.40336   0.199603   0.380127   -0.0266633
H -1.43404   -0.128434    3.82783  -0.0770844 -0.4237     -0.220799 
H -2.02737    1.005       1.7278    0.179692  -0.604372    0.069333 
H -1.83885   -0.693127   -1.56789   0.192333   0.0511901  -0.229598 
H -0.923585   2.02706    -0.42946  -0.295491  -0.241683    0.446863 
H  0.795093   2.10895    -3.26071   0.272694  -0.191488    0.0605337
H  0.149388   3.16781    -5.34018   0.572456   0.0954962  -0.374761 
H -3.90729    2.8347     -4.30591   0.323523  -0.0518608   0.345457 
H -3.31824    1.94037    -2.06146   0.292078  -0.0808524  -0.502306 
H -0.330225  -2.1449     -0.516405  0.189045  -0.673421   -0.637365 
H -0.0285131 -3.54243     1.59029   0.276388   0.531157   -0.0933468
36
Energy=-232.188172759 Properties=species:S:1:pos:R:3:forces:R:3
C -6.65013  -0.507094  -1.14014   -1.17694    0.35337    1.082    
N -5.67562   0.216909  -1.88733   -0.59992    0.81462    0.583463 
C -5.9973    0.123599  -3.28214    1.70861    0.341755  -0.63508  
C -4.37196   0.0105175 -1.43777    1.69395   -0.49228    0.464243 
C -3.77014  -1.26107   -1.44889    0.590749   0.443281  -0.248775 
C -2.49351  -1.44222   -0.905017  -0.162677  -0.872935  -0.14522  
C -1.80007  -0.3906    -0.353396  -0.388702   1.83173   -0.0418087
C -0.557346 -0.40278    0.384057   0.758247  -0.345039  -0.380251 
C  0.363027  0.581064   0.409113  -1.98105   -0.259183   2.29141  
C  1.5084    0.540664   1.33774    1.38872   -0.31487   -1.99533  
C  1.75573   0.47016    2.69854   -1.16475    0.403923  -0.179579 
C  3.02634   0.479545   3.22781    0.292148  -0.44671   -0.157961 
C  4.11273   0.398437   2.38432   -0.122029   0.76507   -0.322536 
N  5.4736    0.432975   2.86402   -0.109417  -1.30387    1.0164   
O  5.75327  -0.437804   3.68898   -0.147485   0.843804  -0.567776 
O  6.23656   1.2672     2.44747   -0.0735792  0.0733797 -0.226297 
C  3.87277   0.479542   1.02086    2.05466   -0.364962  -0.803466 
C  2.63035   0.525059   0.473463  -0.0129988  0.557546   0.378217 
C -2.39131   0.901122  -0.378694   0.0169114 -1.17094   -0.391801 
C -3.64551   1.093     -0.868188  -1.47037   -0.397382  -0.265442 
H -6.47453  -1.55626   -1.09587    0.60099   -1.16417    0.512106 
H -7.4758   -0.444865  -1.79929   -1.68099    0.214523  -0.0328196
H -6.962    -0.137064  -0.100875   0.87213   -0.15194   -1.38148  
H -6.15341  -0.884903  -3.67131    0.0180031 -0.240704   0.0408933
H -6.82716   0.741887  -3.53783   -0.929564   0.325066   0.130249 
H -5.16315   0.581614  -3.81857    0.211928  -0.212263  -0.199821 
H -4.22805  -2.1106    -1.95914   -0.0565875  0.353899   0.297004 
H -2.02185  -2.43814   -0.923644  -0.35018    0.489416   0.0202805
H -0.365408 -1.34721    0.871913   0.325091  -0.0456991  0.149042 
H  0.15661   1.57574    0.0251772  0.278004  -0.339973  -0.389706 
H  0.931853  0.542828   3.38453   -0.28176   -0.106401   0.117014 
H  3.18254   0.509011   4.2765    -0.0141852 -0.0364827  0.691808 
H  4.77301   0.431766   0.390411  -0.462787   0.163436   0.0696678
H  2.50637   0.683026  -0.601365   0.0503216 -0.311529   0.478573 
H -1.77515   1.67932   -0.0157624 -0.0846464  0.78821    0.413949 
H -4.19656   2.02544   -0.722356   0.41016   -0.18569   -0.371175 
36
Energy=-231.707371488 Properties=species:S:1:pos:R:3:forces:R:3
C -2.8884    -5.27832   1.07274    1.00113   -0.375272   -1.23403   
N -3.165     -4.05541   1.75147   -1.14861   -1.4317      0.405705  
C -4.56968   -4.09257   2.04128   -0.409193   2.07265     0.784789  
C -2.58765   -2.91673   1.19085    0.535441   1.34947    -1.10674   
C -2.83966   -2.52784  -0.137501  -0.016489   0.567527    0.437389  
C -2.17011   -1.43045  -0.690493  -0.380245  -0.0544849  -0.658711  
C -1.25908   -0.709201  0.0449456 -0.353717  -0.779266    1.71587   
C -0.447939   0.408193 -0.357857   0.199231   2.60968    -1.2916    
C -0.921291   1.66115  -0.505158  -2.31985    1.85192     0.411983  
C -0.443508   3.08947  -0.766433   3.35867   -3.22042     0.00688436
C -0.804878   4.1295   -1.60648   -0.914714  -0.776262   -0.282728  
C  0.0990937  5.04979  -2.08666   -0.0900511  0.301116    0.565463  
C  1.38921    5.04889  -1.60304    0.363508  -0.415383   -0.0530323 
N  2.39828    5.97344  -2.06102   -1.082      0.37651    -1.06664   
O  2.07524    6.6754   -3.02015    0.404336  -0.404808    0.755089  
O  3.46605    6.00561  -1.50392    0.202973  -0.0260947   0.156054  
C  1.76056    4.00409  -0.770174   1.92892    0.775162    1.06153   
C  0.901203   3.05162  -0.323347   0.185115   0.34024    -0.25952   
C -1.03476   -1.07741   1.39877   -0.400032   0.0548373  -1.30759   
C -1.64621   -2.16243   1.94494   -0.663502  -1.58988    -0.0290473 
H -3.0446    -6.10723   1.72242   -0.738264  -0.649772    0.535996  
H -1.833     -5.24387   1.00187    1.48022   -0.326536   -0.867917  
H -3.33278   -5.52168   0.0443639  0.179252   0.668622    1.13415   
H -5.24248   -4.03608   1.18276    0.0273557 -0.0488743  -0.243131  
H -4.82717   -4.93081   2.64741    0.0747394 -0.909172    0.146391  
H -4.76082   -3.23763   2.69387   -0.361771   0.343521   -0.0902973 
H -3.62113   -2.99853  -0.737079   0.400817  -0.07875     0.287675  
H -2.37688   -1.12357  -1.72864    0.114111  -0.257377    0.554016  
H  0.587724   0.183976 -0.567435   0.171059  -0.00678038 -0.160552  
H -1.92495    1.93984  -0.197897  -0.871928  -1.40455    -0.0304506 
H -1.79996    4.1535   -2.01127   -0.308562  -0.0422422  -0.0759095 
H -0.191091   5.78467  -2.79431   -0.28926    0.472568   -0.404847  
H  2.80555    4.03605  -0.427931  -0.372658  -0.232873   -0.175122  
H  1.27239    2.20081   0.254502  -0.194551   0.591499   -0.146565  
H -0.387565  -0.434919  1.93291    0.626392   0.187564    0.687402  
H -1.34754   -2.58151   2.90906   -0.337875   0.467624   -0.16197   
36
Energy=-231.397112366 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0732418  3.22628    4.32834  -0.693717    0.854048   0.911269  
N  0.540161   1.8818     4.25589  -1.26325    -0.591795   1.2981    
C  1.88711    1.78989    4.73787   0.667089    0.310663  -0.869301  
C  0.148094   1.21561    3.09541  -0.348064   -0.775794  -1.44604   
C  0.540062   1.64968    1.81588   0.155246   -0.735463  -0.0334077 
C  0.0511286  1.00769    0.672565  0.510224    0.916619  -0.161629  
C -0.814935  -0.0560041  0.770132 -0.475739    0.45067    1.16464   
C -1.40408   -0.685392  -0.380879 -0.540514   -0.64081   -1.76372   
C -2.04444   -0.13179   -1.42928   0.00143596  3.27688   -2.01915   
C -2.48098   -0.487356  -2.85994   1.1566     -3.79652    3.19074   
C -3.39433   -0.0922521 -3.82306  -0.246046    0.961051   0.997442  
C -3.92185   -0.960045  -4.75222   0.510778    0.0644633 -0.269574  
C -3.42019   -2.23982   -4.84611  -0.0220538  -0.347068   0.339335  
N -3.92272   -3.21019   -5.78876  -1.21599     0.954507  -0.0796456 
O -5.02832   -2.95701   -6.26895   0.860158   -0.292529   0.20532   
O -3.26122   -4.18488   -6.04164   0.198187   -0.18982    0.0215759 
C -2.51353   -2.64524   -3.87823   1.02835    -1.93353   -0.935568  
C -2.01646   -1.82413   -2.91696  -0.408707   -0.433834  -0.73692   
C -1.17878   -0.519668   2.06295   0.5288      0.369245  -1.31947   
C -0.745356   0.112262   3.18644   0.423368    1.23804    0.744909  
H  0.116142   3.7546     3.40499  -0.474221    0.309632  -1.19818   
H  0.855856   3.67569    4.88118   0.251656    1.2322     1.12846   
H -0.929905   3.44654    4.8377    1.15617    -0.812858  -0.677442  
H  2.02875    2.23082    5.72702  -0.310706   -0.195145  -0.106981  
H  2.27669    0.79772    4.72555  -0.144393   -0.987447   0.208479  
H  2.51956    2.32113    4.02293   0.662061    0.436163  -0.00886362
H  1.29885    2.42215    1.67706  -0.380617   -0.115106   0.220066  
H  0.367547   1.3451    -0.327794 -0.188025   -0.104234   0.602511  
H -1.24073   -1.75229   -0.337904 -0.337519   -0.369005  -0.00190441
H -2.12599    0.943879  -1.55451   0.144665    0.651164   1.56435   
H -3.81454    0.895385  -3.77175  -0.074698    0.32988    0.0366109 
H -4.68154   -0.648127  -5.42349  -0.432114    0.313438  -0.432154  
H -2.15875   -3.68119   -3.98357  -0.163193    0.343248   0.245619  
H -1.37727   -2.2248    -2.12546  -0.241674    0.152224  -0.806981  
H -1.77894   -1.38956    2.07071  -0.692687   -0.575444   0.363776  
H -1.16119   -0.096701   4.17527   0.399129   -0.267728  -0.37627   
36
Energy=-231.453600153 Properties=species:S:1:pos:R:3:forces:R:3
C -3.96323   -2.69117   -4.12247    0.846132  -1.24073    0.592073  
N -4.14326   -1.34637   -3.68468   -0.668543  -0.390384  -1.69941   
C -4.19018   -0.561951  -4.88503    0.0902777  2.11566    0.784713  
C -3.34455   -0.954107  -2.61117    1.33993    0.3757     1.09337   
C -1.93991   -1.01271   -2.66416   -0.0742718  0.63775    0.337664  
C -1.17743   -0.69635   -1.53416    0.618835  -0.157055  -0.802801  
C -1.77653   -0.320832  -0.354706  -1.14498   -0.090902  -0.173525  
C -1.11935    0.0165025  0.875947   1.44386    0.659862   0.649043  
C  0.0633954  0.65649    0.960814   0.842418   3.86744   -1.50179   
C  0.732165   1.49418    2.05817   -1.98164   -4.07856    1.10761   
C  1.56813    2.5643     2.33006   -0.052368  -0.287795  -1.6535    
C  2.21949    2.71588    3.53315   -0.443639  -0.0329569  0.420541  
C  1.92244    1.86664    4.57663   -0.0699831 -0.124693  -0.473022  
N  2.56576    1.97845    5.86385    1.30195   -0.732621   0.0365734 
O  3.66571    1.43001    5.94358   -1.0167     0.589883  -0.027561  
O  2.0107     2.55791    6.76257   -0.127939   0.0557483 -0.101761  
C  1.09471    0.786833   4.3082    -0.343454  -0.702484   2.3621    
C  0.480847   0.583664   3.11354    0.762203   0.255209   0.791125  
C -3.19336   -0.222739  -0.313337   1.29482   -0.301435  -0.228355  
C -3.95521   -0.56121   -1.38779   -0.349615  -0.853077  -1.34954   
H -4.82363   -3.02758   -4.6517    -0.6135     0.0577415 -0.950505  
H -4.03936   -3.22099   -3.20946    0.473648  -1.31308    1.04032   
H -3.02344   -3.03091   -4.68428   -0.854044   0.849234   0.56663   
H -3.27857   -0.544286  -5.48634    0.2004    -0.148226  -0.00601436
H -5.02187   -0.825349  -5.49759   -0.503897  -0.684579  -0.410801  
H -4.42052    0.457349  -4.56674    0.260985   0.3944    -0.136818  
H -1.40631   -1.20767   -3.59636   -0.368863  -0.170013   0.29739   
H -0.0770305 -0.734897  -1.58233   -0.639391  -0.0901752 -0.0259779 
H -1.65802   -0.263217   1.76947   -0.191353   0.235572   0.0740429 
H  0.573296   1.04748    0.0852989 -0.40935   -0.745938  -0.931391  
H  1.82993    3.23876    1.53558   -0.0319597  0.242927  -0.243518  
H  2.91807    3.49988    3.6827     0.353744   0.595937  -0.0426477 
H  0.904783   0.126451   5.16727    0.041377   0.0403939 -0.464166  
H -0.0843052 -0.334744   2.93268    0.340402   0.609604   0.4622    
H -3.58694    0.149999   0.593921  -0.691072   0.07994    0.648657  
H -5.03928   -0.683898  -1.32378    0.365579   0.481708  -0.0409562 
36
Energy=-231.653470126 Properties=species:S:1:pos:R:3:forces:R:3
C -2.00856   -2.18248    5.16251    0.233675   0.612183   1.39452   
N -2.00029   -2.7714     3.86648   -1.04839   -1.47041    0.336991  
C -1.41843   -4.07737    3.99505   -0.53853   -1.20726   -1.12563   
C -1.60056   -1.95391    2.80999    0.663905   1.29713   -0.842693  
C -0.320379  -1.37284    2.75768   -0.0999633 -0.254851  -0.761852  
C  0.0102678 -0.485879   1.72698    0.751516   0.220532   0.342153  
C -0.898841  -0.164916   0.746392  -2.10375   -0.775977  -0.143677  
C -0.80559    0.815602  -0.309805   1.00192    0.723016  -1.74501   
C -1.17671    0.623639  -1.59085   -0.200488  -1.30922   -0.740825  
C -1.10007    1.34208   -2.90246   -0.0441515  2.50892    2.12359   
C -0.0806022  1.35448   -3.83972    0.468928  -0.565965   0.70209   
C  0.135319   2.41203   -4.69391   -0.622715  -0.177721  -0.559076  
C -0.779153   3.44141   -4.7431     0.124687  -0.267646   0.272359  
N -0.604012   4.57144   -5.62404    0.214524   1.20322    0.934111  
O -0.324056   5.62648   -5.05349   -0.286592  -0.858739  -0.607807  
O -0.754664   4.44206   -6.81237    0.089706  -0.242902  -0.00454575
C -1.79609    3.44066   -3.80022   -1.30503    1.623     -1.04668   
C -2.00067    2.43518   -2.91       0.371045  -0.451282   0.340087  
C -2.17784   -0.782964   0.776911   1.2012     0.0302256  0.367392  
C -2.53311   -1.61862    1.78928   -0.0420921 -0.52317    1.56319   
H -2.78574   -1.46166    5.26229   -1.21466    0.327243   0.116539  
H -1.13993   -1.57786    5.16057    1.53421    0.857837   1.02092   
H -2.00334   -2.85601    6.0902    -0.182645   0.674175  -1.69478   
H -0.621485  -4.32419    3.29016   -0.0244808  0.219226  -0.0559442 
H -1.10196   -4.2963     4.98915    0.666578   0.0746836  0.626102  
H -2.2529    -4.76416    3.83595    0.035276  -0.559848  -0.34396   
H  0.472889  -1.66371    3.44896   -0.421309   0.133047  -0.0501171 
H  1.01713   -0.0396517  1.68457   -0.539737  -0.232038   0.135052  
H -0.317768   1.73171   -0.010522   0.356561   0.168511  -0.271344  
H -1.76531   -0.235157  -1.89975    0.179526  -0.852941   0.802587  
H  0.656661   0.572984  -3.82124    0.150505  -0.236835   0.0809925 
H  0.973931   2.42922   -5.34311    0.544542  -0.145398  -0.417084  
H -2.4875     4.2937    -3.8668     0.226492  -0.355723   0.310425  
H -2.76068    2.53471   -2.13022    0.267642  -0.140593  -0.437803  
H -2.7995    -0.559362  -0.0480084 -0.847961   0.111026  -0.283215  
H -3.56328   -1.94912    1.94385    0.440058  -0.155453  -0.337059  
36
Energy=-234.081887644 Properties=species:S:1:pos:R:3:forces:R:3
C -2.59971    1.28696   4.09102   0.0142292  -0.081826  -0.0758128 
N -1.22326    0.858277  4.18865  -0.434247    0.332334  -0.163324  
C -0.666109   0.661816  5.49772   0.163253    0.0345811 -0.477584  
C -0.52622    0.521251  3.07504   0.43962    -0.0970686 -0.584612  
C -0.823919   1.03014   1.79137   0.0103534  -0.0408192  0.184166  
C -0.0896164  0.708646  0.676386  0.285967   -0.396284   0.423238  
C  0.999461  -0.188637  0.747165 -0.413885    0.585051  -0.109991  
C  1.81803   -0.5242   -0.386438  0.138098   -0.215237   0.0816386 
C  1.7499     0.050608 -1.60953   0.607729   -0.589776   0.201935  
C  2.58581   -0.285492 -2.7441   -0.130559    0.269499   0.206285  
C  3.58609   -1.27091  -2.74414  -0.317135   -0.0619548  0.212966  
C  4.33173   -1.51253  -3.86797   0.223762   -0.139     -0.563832  
C  4.09177   -0.786425 -5.04673  -0.293846    0.195703   0.431242  
N  4.86007   -1.02171  -6.22266   0.181356   -0.496098   0.30002   
O  5.78282   -1.8219   -6.13149  -0.214189    0.284233  -0.171954  
O  4.55045   -0.436358 -7.24233   0.0656278   0.0281427 -0.0251463 
C  3.08729    0.199246 -5.06283   0.751485   -0.617469  -0.306222  
C  2.38375    0.449361 -3.9268   -0.143456   -0.100003   0.470443  
C  1.28571   -0.694832  2.01527   0.22516     0.094296   0.00141352
C  0.580783  -0.334243  3.138     0.121878   -0.436213   0.0536551 
H -3.15714    0.914178  4.94907   0.00455164 -0.053811   0.0653596 
H -3.03139    0.852045  3.1868   -0.0912321   0.106551   0.090795  
H -2.72906    2.37712   4.06018   0.190733   -0.0765787 -0.019567  
H -1.0091    -0.267345  5.93253  -0.0293235  -0.371357   0.272443  
H  0.413466   0.666332  5.39772   0.137649   -0.0790056  0.220103  
H -0.935303   1.48014   6.13968  -0.279615    0.41264    0.322093  
H -1.62771    1.73015   1.68894  -0.265075    0.193741  -0.0569423 
H -0.348002   1.15463  -0.261295 -0.142141    0.110669  -0.217847  
H  2.55383   -1.30659  -0.171332 -0.230723    0.287497  -0.23037   
H  1.0486     0.846645 -1.76586  -0.168022    0.139573  -0.139959  
H  3.74832   -1.8812   -1.86467   0.0177941   0.141303  -0.0811143 
H  5.0859    -2.29806  -3.86558  -0.134176    0.294596  -0.0861945 
H  2.90425    0.713932 -5.98553  -0.0293631   0.219987  -0.153412  
H  1.64637    1.22479  -3.9096   -0.29413     0.232534  -0.102325  
H  2.13714   -1.34555   2.12649   0.0545905  -0.192158   0.0303725 
H  0.865426  -0.807463  4.06668  -0.0227177   0.0817323 -0.00195756
36
Energy=-233.237267206 Properties=species:S:1:pos:R:3:forces:R:3
C  4.779     0.308623   4.6163     0.0576234  0.359163    0.189745 
N  4.68637   0.972171   3.33569    0.149302  -0.423843    0.647103 
C  5.8154    1.72559    2.86624   -0.46225   -0.0824525  -0.0493548
C  3.61904   0.74762    2.5295    -0.858206  -0.124375   -0.667189 
C  2.34626   0.374426   3.01547    0.517057   0.092082   -0.10093  
C  1.26379   0.1833     2.19238   -0.235687   0.181408   -1.27025  
C  1.37368   0.318485   0.790282   1.34289    0.561834   -0.318427 
C  0.388394  0.309553  -0.290947  -1.87488   -1.21963     0.624608 
C  0.337026 -0.526349  -1.35378   -0.0988738  0.0905414   1.80774  
C -0.801175 -0.845688  -2.20765   -0.372921   0.969123   -0.793988 
C -2.0782   -1.28211   -1.81991    0.752623   0.432367    0.511924 
C -3.08565  -1.40651   -2.7402    -0.526001   0.0688166  -0.737219 
C -2.8582   -1.07989   -4.08774    0.630012  -0.0447129   0.530674 
N -3.89372  -1.21072   -5.0568    -0.621735   0.176772    0.21579  
O -5.04411  -1.25453   -4.63877    0.453592  -0.0928157  -0.260032 
O -3.58275  -1.2506    -6.2315    -0.0252562 -0.00106878  0.145386 
C -1.58491  -0.634275  -4.48889   -1.1145    -0.486926   -0.178562 
C -0.588761 -0.553045  -3.56738    0.173616  -0.265571    0.507152 
C  2.63402   0.679867   0.313598   0.233404   0.0847247   0.274364 
C  3.70366   0.91851    1.14208    0.430757  -0.164317   -0.139236 
H  4.03107   0.735788   5.28268   -0.0568146 -0.00600724  0.328218 
H  5.76726   0.515066   5.03326   -0.155454  -0.160037    0.0234715
H  4.62053  -0.777884   4.59355    0.0565273  0.192764   -0.320882 
H  6.40089   1.15541    2.15762    0.363958  -0.0764376  -0.320765 
H  5.43846   2.63534    2.41261    0.076156   0.20703    -0.314679 
H  6.43407   2.01029    3.69714    0.289447   0.0520522   0.361973 
H  2.20671   0.279221   4.07285   -0.0762344 -0.145421    0.270745 
H  0.318846 -0.0667217  2.62766   -0.351935  -0.110668    0.120796 
H -0.469478  0.936425  -0.0246644 -0.0984199 -0.276065   -0.420706 
H  1.17988  -1.15886   -1.55244    0.50676   -0.119667   -0.0342726
H -2.29083  -1.48367   -0.777599   0.141882  -0.0201466  -0.0646345
H -4.07976  -1.71901   -2.42407    0.264169   0.0116343  -0.200678 
H -1.45003  -0.360664  -5.51686    0.114104   0.0213023  -0.246438 
H  0.396251 -0.257519  -3.86359    0.279726   0.23538    -0.143024 
H  2.75404   0.841353  -0.744821   0.0828229 -0.0501452  -0.114487 
H  4.64335   1.1638     0.66856    0.0127391  0.133312    0.136067 
36
Energy=-232.650396196 Properties=species:S:1:pos:R:3:forces:R:3
C  4.5048    4.03324    2.51061    0.236137    0.00410784  0.374779 
N  3.71057   2.95505    3.05401    0.541476    0.0730554  -0.746148 
C  3.46872   2.92275    4.46959   -0.411552    0.447316   -0.494615 
C  3.10489   2.07496    2.21846   -0.452322   -0.800255   -0.583938 
C  3.59025   1.77393    0.926472  -0.10041     0.12633     0.532749 
C  2.98811   0.855255   0.102334  -1.13368    -0.62551     0.0791   
C  1.81315   0.175367   0.494042   0.228761    0.989939    1.07939  
C  1.02702  -0.850838  -0.170019  -0.255044   -0.920219   -2.37826  
C  0.134518 -0.609737  -1.1581     0.11726     1.64789    -1.1636   
C -0.602911 -1.39298   -2.17869    0.574194   -1.97748     1.84424  
C -1.08211  -1.18405   -3.48189    0.813638    0.944967    1.02822  
C -1.67564  -2.2015    -4.18182   -0.241101   -1.10018    -0.211996 
C -1.79682  -3.47871   -3.60882    0.66724     1.03109     0.540777 
N -2.40307  -4.54793   -4.32846   -0.913725   -0.630639   -0.451498 
O -3.56655  -4.80402   -4.0442     0.760428    0.0983461  -0.103329 
O -1.75558  -5.12657   -5.17943   -0.125895    0.291045    0.314991 
C -1.3143   -3.70397   -2.30605   -0.766391   -0.465271   -1.19091  
C -0.762153 -2.67201   -1.61447   -0.236949   -0.0844606  -0.467723 
C  1.33271   0.480832   1.76768    0.322992   -0.15986     0.0804881
C  1.9638    1.36374    2.61009   -0.239764    0.272575    0.215038 
H  5.5558    3.81456    2.69365    0.362333    0.147903   -0.0175327
H  4.24839   4.95221    3.04246    0.00600368  0.0920824  -0.0860224
H  4.38396   4.1991     1.43171   -0.294302   -0.213602    0.456779 
H  4.3101    3.30877    5.02914    0.190703    0.13051    -0.0213933
H  2.58138   3.52074    4.64433   -0.275163    0.377554    0.610258 
H  3.25243   1.92071    4.79108    0.111144   -0.493125    0.108922 
H  4.48994   2.24807    0.591285   0.241509    0.0991581  -0.163614 
H  3.42557   0.649405  -0.852217   0.095022   -0.0900989  -0.3546   
H  1.34469  -1.87222    0.0659675 -0.194799    0.188004   -0.0765078
H -0.113875  0.40722   -1.39055    0.450881    1.03689     0.370923 
H -0.947061 -0.223857  -3.96359   -0.037355    0.00573272  0.101504 
H -2.01858  -2.03619   -5.20206    0.034637   -0.0453319   0.316291 
H -1.3904   -4.69653   -1.90754   -0.0583273  -0.213054    0.219682 
H -0.429595 -2.81526   -0.607393   0.0488556  -0.229581    0.167337 
H  0.46629  -0.0482088  2.12845   -0.187253    0.0330504   0.0350981
H  1.49195   1.55147    3.56377    0.120819    0.0111105   0.0351357
36
Energy=-233.130858114 Properties=species:S:1:pos:R:3:forces:R:3
C  5.59341   3.86714    0.165907 -0.30122     0.363675   -0.147403  
N  4.93343   3.09113   -0.859338  0.487243    0.4855      0.626909  
C  5.38212   3.22867   -2.21675  -0.228236   -0.0264372   0.291236  
C  4.03019   2.13638   -0.524419 -0.748242   -0.789883    0.303029  
C  3.2599    2.17992    0.65887   0.351691   -0.0327092  -0.355645  
C  2.32336   1.22531    0.970911 -0.0404788  -0.608934   -0.712707  
C  2.09946   0.112664   0.129427  0.037846    2.09437    -0.573595  
C  0.987303 -0.788596   0.342721 -1.13435    -1.42617     0.59282   
C -0.347968 -0.641367   0.18035   1.71481     0.811639    1.10204   
C -1.44487  -1.53166    0.558867  0.246421   -1.45898    -0.448953  
C -1.89982  -1.90432    1.83392   0.620222    0.813818   -0.412301  
C -2.84309  -2.88704    1.98186  -0.775361   -0.640016   -0.187671  
C -3.38377  -3.52543    0.852978  0.622598    0.673471   -0.143258  
N -4.36536  -4.54868    0.986864 -0.179155   -0.412608    0.625931  
O -4.26728  -5.28303    1.96215  -0.113203    0.360769   -0.431926  
O -5.24176  -4.62666    0.147771  0.275211    0.00234617  0.0235889 
C -2.94206  -3.15669   -0.431427 -0.886722   -0.541398    0.867447  
C -1.97871  -2.20549   -0.554954  0.191913    0.492766    0.32897   
C  2.86735   0.0693269 -1.0345   -0.468108   -0.176158    0.152918  
C  3.76884   1.05049   -1.36931   0.392778   -0.167922   -0.0265148 
H  4.90892   3.99842    1.00267   0.215077    0.143558   -0.0220454 
H  5.8137    4.85108   -0.254164  0.0959497   0.0197637   0.16946   
H  6.52073   3.43172    0.561666 -0.0668473  -0.164275   -0.266337  
H  5.83993   2.31673   -2.57565   0.226108   -0.186979   -0.27673   
H  4.52303   3.49413   -2.82256  -0.18601    -0.122822   -0.414357  
H  6.08781   4.03593   -2.28417   0.377571    0.266616    0.0153947 
H  3.37825   3.0142     1.3196   -0.0614122   0.115701    0.302386  
H  1.74994   1.33474    1.86764  -0.228113   -0.00256957  0.274835  
H  1.41214  -1.73755    0.687422 -0.670945   -0.192845    0.0929536 
H -0.720334  0.287399  -0.205227  0.0384324   0.519069   -0.243039  
H -1.53905  -1.38563    2.71315   0.116328   -0.0610365  -0.115269  
H -3.20931  -3.14887    2.97341   0.103148   -0.042411   -0.304276  
H -3.39641  -3.6374    -1.27538  -0.00134178 -0.152183   -0.246633  
H -1.60071  -1.944     -1.52142   0.062096    0.0671406  -0.351711  
H  2.69728  -0.73545   -1.7303    0.0141068  -0.158964   -0.0857004 
H  4.33382   0.905302  -2.27878  -0.0998052   0.13509    -0.00384932
36
Energy=-232.809348788 Properties=species:S:1:pos:R:3:forces:R:3
C  6.38548    2.82835  -0.630539   0.0592943   0.0789154   0.115978 
N  5.41466    2.5073    0.390469   0.494083   -0.474561   -0.288471 
C  5.60022    3.00863   1.72384    0.331089    0.276668   -0.560888 
C  4.28007    1.83939   0.0646429 -0.697186   -0.563495   -0.247186 
C  4.18273    0.974811 -1.04821   -0.0342158   0.323871    0.186251 
C  3.03889    0.276888 -1.34863   -0.898134    0.140045    0.363742 
C  1.86854    0.413292 -0.568949   0.124931   -0.454745    1.76513  
C  0.687626  -0.453237 -0.577998  -0.720309   -0.0444648  -1.86582  
C -0.226151  -0.821629  0.34952    0.662684   -0.131599    1.97509  
C -1.47016   -1.6261    0.385224   0.613328    0.300253   -2.70809  
C -2.07684   -2.52983   1.27225    1.06649     0.995075    0.267996 
C -3.22961   -3.18455   0.926089  -0.759467   -0.1876     -0.55818  
C -3.83301   -2.94535  -0.320091   0.938354    0.291777    0.447509 
N -5.03014   -3.62689  -0.682235  -0.782938    0.128401   -0.382573 
O -5.99767   -2.92844  -0.958095   0.497151   -0.351123    0.0573205
O -5.01919   -4.84187  -0.726266   0.0629468   0.258158    0.23307  
C -3.23952   -2.03654  -1.21598   -1.13792    -0.75976     0.390249 
C -2.07607   -1.42516  -0.868623  -0.367784   -0.323133    0.1482   
C  1.96636    1.2737    0.524852   0.380255    0.0312041   0.340569 
C  3.12605    1.93341   0.852484  -0.283905    0.457226    0.113926 
H  7.2438     3.31075  -0.165227   0.0035473  -0.0222797  -0.0601138
H  5.93362    3.5344   -1.33085    0.0908733   0.00964499 -0.223671 
H  6.75679    1.95884  -1.18929   -0.171346    0.102343    0.227185 
H  5.47112    2.24049   2.4744     0.00383515 -0.254054    0.122841 
H  6.60007    3.42582   1.76591    0.159825   -0.0514172   0.312505 
H  4.90733    3.80925   1.90588   -0.427596    0.552855    0.353346 
H  5.0492     0.82195  -1.65851    0.158019   -0.0372897  -0.250188 
H  3.04162   -0.387153 -2.18765   -0.0136439  -0.281066   -0.276434 
H  0.543419  -0.691642 -1.63733   -0.367535   -0.779977    0.213727 
H -0.0723146 -0.527046  1.36907    0.809676    0.411186    0.609569 
H -1.66047   -2.68529   2.25953    0.0963709  -0.0267702  -0.08647  
H -3.70698   -3.86215   1.63236    0.161561    0.123851   -0.257476 
H -3.74009   -1.84913  -2.14555   -0.0426437   0.038601   -0.292658 
H -1.58889   -0.764437 -1.55523   -0.0834279   0.172334   -0.227922 
H  1.11385    1.37269   1.17613   -0.0801949   0.122934    0.0139607
H  3.08605    2.59929   1.70243    0.153936   -0.0720076   0.0279676
36
Energy=-233.623400668 Properties=species:S:1:pos:R:3:forces:R:3
C  4.57671   -4.09838   2.571    -0.0904451  -0.406081    0.0934164 
N  3.21408   -3.6177    2.59821   0.733041    0.0209679  -0.709101  
C  2.32791   -4.12212   3.60991   0.381598    0.611581    0.112808  
C  2.83465   -2.61583   1.76644  -0.325996    0.496623   -0.459107  
C  3.45965   -2.3608    0.525573 -0.0717298   0.0566443   0.272515  
C  3.04464   -1.36517  -0.324269 -0.659564    0.635995    0.115463  
C  1.97533   -0.506702  0.016063 -1.7128     -0.238045    0.319465  
C  1.21044    0.426988 -0.818556  2.2814      0.116152   -0.715126  
C  0.178486   1.26195  -0.55607   0.95017    -0.118792   -0.236422  
C -0.27723    2.34173  -1.40943  -0.191569   -0.385706   -0.0130444 
C  0.446661   2.89034  -2.48024   0.069101   -0.476281    0.102511  
C -0.0935663  3.88185  -3.25639  -0.364328    0.341445   -0.375207  
C -1.39268    4.35245  -3.00121   0.416907   -0.432612    0.161834  
N -1.96017    5.37777  -3.81084  -0.341112    0.0671498   0.414093  
O -3.04766    5.81243  -3.45236   0.25       -0.00755606 -0.317016  
O -1.34013    5.77738  -4.77732  -0.0211553  -0.0567542   0.0186015 
C -2.13223    3.80636  -1.93555   0.265973    0.656678   -0.788342  
C -1.56437    2.84955  -1.15444   0.430778   -0.238638    0.191208  
C  1.36547   -0.756992  1.24557   0.0101955  -0.564188    0.487865  
C  1.75011   -1.78438   2.07261  -0.170425    0.380978    0.411866  
H  4.58907   -5.07515   2.08963   0.221264   -0.299072   -0.0757644 
H  4.92      -4.21959   3.60085   0.113512    0.0439747  -0.0276216 
H  5.28432   -3.45438   2.03183  -0.493146    0.0326678   0.282853  
H  2.68029   -5.0605    4.01649   0.156239   -0.0804523  -0.00744942
H  2.27438   -3.36245   4.38162  -0.144341   -0.0461728   0.711797  
H  1.3378    -4.25129   3.2134   -0.454838   -0.180195   -0.300579  
H  4.26206   -2.99724   0.213046  0.250585   -0.128086   -0.140374  
H  3.54067   -1.24571  -1.2648    0.154746    0.0462901  -0.363587  
H  1.77473    0.504783 -1.75415  -0.623772    0.339648   -0.216187  
H -0.317381   1.1854    0.391658 -0.31487     0.00768938  0.152788  
H  1.42615    2.50241  -2.72997  -0.0693756   0.0775172   0.140444  
H  0.465464   4.28076  -4.1015   -0.207134    0.0175564   0.259683  
H -3.1328     4.16147  -1.78543  -0.203236    0.0847379   0.136645  
H -2.09637    2.45457  -0.314037 -0.296081   -0.158401    0.209458  
H  0.514795  -0.158435  1.52631   0.0668014  -0.0374542   0.179444  
H  1.23112   -1.8726    3.01615   0.00360451 -0.17981    -0.029832  
36
Energy=-232.75858559 Properties=species:S:1:pos:R:3:forces:R:3
C  4.12552    2.47809  -4.46574    0.304532    0.298228   0.0751871 
N  3.45069    2.91232  -3.26387    0.12519    -0.643399  -0.562377  
C  3.42862    4.31589  -2.96005   -0.355881   -0.408975  -0.0969441 
C  2.73922    2.02095  -2.52981   -0.570755   -0.606181   0.707055  
C  3.01793    0.636272 -2.51001   -0.0871883   0.48041   -0.1352    
C  2.31266   -0.252246 -1.73614   -0.834052    0.407522   0.406437  
C  1.23159    0.17119  -0.931033   2.06541     0.906149   0.285232  
C  0.623731  -0.67003   0.0877623 -1.33141    -1.26624    0.781139  
C  0.756983  -0.771994  1.43046   -0.45922     1.84445   -1.4035    
C -0.0294439 -1.49019   2.43992   -0.342146   -1.54618   -0.464915  
C -1.23734   -1.16151   3.07598    0.790411    0.52666   -0.927263  
C -1.8797    -2.07182   3.87352   -0.281396   -1.0208     0.458764  
C -1.34504   -3.35893   4.05173    0.416956    0.863888  -0.784118  
N -2.00933   -4.31685   4.87017   -0.152726   -0.51165    0.867481  
O -1.40213   -4.69535   5.86421   -0.285603    0.105402  -0.655678  
O -3.12478   -4.68681   4.55853    0.311382    0.254432   0.0275529 
C -0.138705  -3.70415   3.41428   -1.06601    -0.18889    1.0991    
C  0.502157  -2.77467   2.65703   -0.071632    0.613737  -0.0885971 
C  0.954689   1.53824  -0.95898    0.0911609  -0.243492   0.411893  
C  1.69228    2.43291  -1.69585   -0.386305   -0.0805078 -0.251453  
H  5.1895     2.6845   -4.35957    0.293702    0.0121202 -0.149633  
H  3.74547    3.06217  -5.30689    0.00693922 -0.0348988 -0.167399  
H  4.0166     1.40946  -4.69444   -0.22765     0.51299    0.235929  
H  3.38772    4.91039  -3.86279   -0.0733705   0.146649  -0.231751  
H  2.55774    4.49508  -2.3396     0.0937121   0.478443  -0.192088  
H  4.29573    4.59001  -2.38802    0.659766    0.227914   0.25545   
H  3.84114    0.268678 -3.08776    0.208263   -0.201429  -0.119508  
H  2.59602   -1.28403  -1.742      0.0870863  -0.346511   0.0553846 
H -0.110222  -1.27663  -0.453685  -0.187737   -0.399724   0.692781  
H  1.45264   -0.126084  1.92925    0.607877    0.417622  -0.0506588 
H -1.69617   -0.195655  2.90613    0.127725   -0.0274054  0.00242966
H -2.83008   -1.81612   4.33961    0.2908     -0.0942771 -0.058273  
H  0.227871  -4.70373   3.54176    0.216797   -0.194315   0.0309616 
H  1.44193   -3.00666   2.2006     0.232254   -0.191112  -0.233818  
H  0.169664   1.9146   -0.324304  -0.155099    0.0426833  0.0603747 
H  1.37525    3.46551  -1.67054   -0.061785   -0.13331    0.120032  
36
Energy=-233.224295679 Properties=species:S:1:pos:R:3:forces:R:3
C -1.349      1.15141    5.11837   0.139638   -0.0751865   0.28188   
N -0.13471    0.494031   4.69245   0.00689781  0.459307   -0.340659  
C  0.775504  -0.0189378  5.6782   -0.485862    0.433936    0.175965  
C  0.0793724  0.24823    3.3759    0.175545   -0.0815359  -1.09759   
C -0.497416   1.01701    2.34066   0.0278809  -0.270017    0.447712  
C -0.246058   0.780395   1.01154   0.627739   -0.719719   -0.0826761 
C  0.58903   -0.282091   0.599268  0.466939    1.5332      1.47257   
C  1.02428   -0.418836  -0.774863  0.0291607  -0.452364   -1.77677   
C  1.91863    0.267656  -1.52311  -1.83736     0.0677794   1.07524   
C  2.19872    0.160403  -2.95189   0.287273   -1.28301    -0.38915   
C  1.32661    0.345346  -4.0367   -0.0262187   0.244394    0.948068  
C  1.7242     0.048801  -5.31395   0.542785    0.016468   -0.756053  
C  3.02258   -0.429406  -5.55848  -0.257109    0.0825334   0.780105  
N  3.44875   -0.747969  -6.87961  -0.307306    0.315399   -0.46752   
O  2.73328   -0.37251   -7.80004   0.342635   -0.267729    0.311221  
O  4.49569   -1.35025   -7.01882  -0.133159    0.0576787  -0.00427436
C  3.90948   -0.612622  -4.48117  -0.342308    0.0312603  -1.17774   
C  3.48356   -0.347726  -3.21764  -0.387282    0.406489    0.284967  
C  1.15085   -1.04364    1.6243    0.139711    0.130156   -0.454344  
C  0.937457  -0.775271   2.95468  -0.261146   -0.384836    0.0365467 
H -1.28065    1.36627    6.18378   0.0168898   0.00510135  0.0106669 
H -2.18802    0.470326   4.95935  -0.226936    0.0836219  -0.0138513 
H -1.55469    2.09858    4.60195   0.224227   -0.275501    0.068091  
H  1.65466   -0.46146    5.22954   0.0423774   0.230614    0.0719577 
H  1.04664    0.805986   6.32743   0.3532      0.181655    0.254627  
H  0.271063  -0.752277   6.27984  -0.172167   -0.647793    0.460071  
H -1.12173    1.84667    2.60237  -0.248037    0.177845   -0.0148343 
H -0.689216   1.42077    0.277751 -0.10572     0.192271   -0.281426  
H  0.477516  -1.27176   -1.19126   0.310354    0.1788     -0.622377  
H  2.46882    1.0656    -1.06431   0.21869     0.275321    0.383158  
H  0.342181   0.766947  -3.87735   0.0452499  -0.152835    0.109143  
H  1.04959    0.222304  -6.151     0.232421   -0.160771    0.177153  
H  4.90418   -0.946978  -4.70155   0.217894   -0.181679    0.0254404 
H  4.13062   -0.522546  -2.38333   0.286965   -0.021219    0.235778  
H  1.83249   -1.83484    1.35957   0.0665115  -0.161928   -0.0431076 
H  1.39612   -1.44481    3.66794  -0.0103756   0.032296   -0.0879832 
36
Energy=-232.970772122 Properties=species:S:1:pos:R:3:forces:R:3
C  6.49489  -2.57405  -0.682209   0.210748    0.490184   -0.210988 
N  5.32157  -2.21324  -1.44509    0.359501   -0.0894487   0.476731 
C  5.22011  -2.66208  -2.80596    0.435891   -0.533337    0.510032 
C  4.27617  -1.58598  -0.85073   -0.709288    0.480478    0.446309 
C  4.41329  -0.762381  0.288693  -0.194744   -0.269023   -0.231886 
C  3.35271  -0.104517  0.861509  -0.998551   -0.0697297  -0.214097 
C  2.04103  -0.244311  0.355379  -0.292282    0.544704   -1.83997  
C  0.854431  0.568659  0.64129   -0.0665821  -0.00881322  1.95159  
C -0.350588  0.710686  0.0423333  0.833584   -1.79907     0.34334  
C -1.63362   1.23355   0.52756    0.381697    1.50337     0.745486 
C -2.65815   0.630873  1.27504    1.09082    -0.368699   -0.40076  
C -3.70267   1.37397   1.75893   -0.661939    0.74294     0.10007  
C -3.75327   2.75903   1.52802    0.699096   -0.460627   -0.336336 
N -4.83086   3.54785   2.02306   -0.599127   -0.251491    0.321326 
O -5.92471   3.00221   2.09952    0.494342    0.273906    0.0193069
O -4.60654   4.69664   2.35197    0.00157225 -0.148512   -0.205905 
C -2.72922   3.37728   0.786502  -1.15813    -0.0101505   0.684197 
C -1.72104   2.61648   0.283669   0.0162596  -0.484218   -0.0432628
C  1.90853  -1.06438  -0.765423   0.396022   -0.119943   -0.371709 
C  2.97786  -1.68275  -1.36678   -0.328816   -0.384584   -0.01035  
H  6.47232  -2.05059   0.272471   0.122288   -0.203905   -0.109407 
H  7.36829  -2.23026  -1.24088    0.221468   -0.11192     0.110676 
H  6.60566  -3.64584  -0.469791  -0.284131    0.0577161  -0.25938  
H  5.25824  -1.84456  -3.51324    0.0579732   0.278898   -0.161485 
H  6.04123  -3.3514   -2.96751    0.168748   -0.0153029  -0.296329 
H  4.30592  -3.21045  -2.93924   -0.412458   -0.344222   -0.303748 
H  5.39083  -0.608177  0.697631   0.17906     0.158149    0.236914 
H  3.53008   0.53057   1.70419    0.0445946   0.273051    0.289897 
H  1.04084   0.98251   1.63818   -0.720667    0.436498   -0.0878829
H -0.508287  0.249305 -0.912753   0.172718   -0.270045   -0.579364 
H -2.60893  -0.424091  1.51352    0.0684066   0.0582148  -0.0849054
H -4.47732   0.901542  2.36107    0.142545    0.194791   -0.216313 
H -2.77704   4.44035   0.654669   0.00706827  0.254342   -0.125752 
H -0.957674  3.0636   -0.318562   0.275941    0.229735   -0.0960313
H  0.934561 -1.16302  -1.21529   -0.0213761  -0.163619   -0.0169638
H  2.76175  -2.32025  -2.21194    0.0677534   0.129685   -0.0330547
36
Energy=-232.588730991 Properties=species:S:1:pos:R:3:forces:R:3
C -2.93383   3.79179    -1.73455  -0.115704  -0.311602    0.182876 
N -1.90098   2.99802    -2.36028  -0.0519162  0.149451   -0.265033 
C -1.77804   3.04042    -3.7908   -0.456866   0.160008    0.222048 
C -0.976341  2.34043    -1.61719   0.571254  -0.51953     0.673892 
C -1.21254   1.90614    -0.293934 -0.0369727  0.352997   -0.422112 
C -0.280893  1.21069     0.436911  0.79537   -0.121359   -0.522973 
C  0.996441  0.916458   -0.090401 -2.06654   -0.495033   -0.761202 
C  1.90825   0.00812589  0.575132  1.66616   -0.739766    1.15131  
C  1.96236  -1.34108     0.662872 -1.19146   -1.10565    -1.39019  
C  2.84826  -2.37123     1.26005   0.979782   2.49902     1.12217  
C  3.07369  -3.74969     1.11638  -0.941205   0.978729   -0.815324 
C  4.05037  -4.37946     1.84223   0.757837  -0.0796792   0.735519 
C  4.85556  -3.64724     2.73093  -0.75938    0.49828    -0.660721 
N  5.87848  -4.28417     3.49021   0.27077   -0.823938    0.493849 
O  5.52299  -5.17822     4.24808   0.198783   0.438891   -0.478847 
O  7.02957  -3.92365     3.33777  -0.36919    0.111215    0.0803816
C  4.64525  -2.26358     2.87937   0.754222  -1.13337     0.258887 
C  3.64686  -1.66437     2.17778   0.287538  -0.53982     0.200907 
C  1.22855   1.35348    -1.39478   0.18445   -0.426338    0.265313 
C  0.278255  2.00612    -2.14209   0.245124   0.386968    0.0754595
H -2.48027   4.51935    -1.06308   0.0405705  0.146287    0.144439 
H -3.55205   3.11555    -1.1399   -0.311855   0.198305    0.0222336
H -3.57725   4.34242    -2.43381   0.409454  -0.427102   -0.0460801
H -0.932981  2.46455    -4.14333  -0.23942   -0.0920981  -0.0797844
H -2.70466   2.66102    -4.20666  -0.196294  -0.248337   -0.364283 
H -1.67478   4.0616     -4.10824   0.206845   0.65269    -0.381204 
H -2.17305   2.0871      0.143408 -0.218677   0.111411    0.211296 
H -0.535157  0.881875    1.42288  -0.0450432 -0.149442    0.318051 
H  2.66903   0.635156    1.05249   0.286284  -0.420637    0.0946377
H  1.22643  -1.9208      0.141075 -0.998022   0.304332   -0.657498 
H  2.50364  -4.32173     0.395224 -0.0506112  0.0644626   0.0412582
H  4.23541  -5.44346     1.7026   -0.0823727  0.29506     0.118728 
H  5.29647  -1.72515     3.53952   0.0923372  0.192446    0.21487  
H  3.4454   -0.621805    2.31115   0.167403   0.149826    0.170196 
H  2.17129   1.11017    -1.85605   0.169584   0.00666338 -0.0553798
H  0.570658  2.32801    -3.13118   0.047755  -0.0633377   0.102309 
36
Energy=-233.78496584 Properties=species:S:1:pos:R:3:forces:R:3
C  6.23172   -1.05189    2.60799    0.44116    -0.76618     -0.827185  
N  4.90455   -1.566      2.83608    0.837863   -0.140321     0.324711  
C  4.67147   -2.44889    3.95588    0.209307    0.366503     0.364279  
C  3.86575   -1.0527     2.10834   -0.757111    0.466959    -0.297896  
C  3.87817   -1.04367    0.693655  -0.113778   -0.206506     0.689795  
C  2.80214   -0.566548  -0.013658   0.371028    0.124431    -0.654705  
C  1.66448   -0.0574587  0.608584  -0.339754   -0.145468    -0.0870091 
C  0.469831   0.373113  -0.0807941 -0.180003    0.11212      0.412881  
C  0.276513   0.520732  -1.39824   -0.112294    0.0745251   -0.457276  
C -0.938717   0.964776  -2.05181    0.441966   -0.295332    -0.16444   
C -2.09176    1.3036    -1.34578   -0.0568092  -0.0119515   -0.170348  
C -3.22748    1.67121   -2.01203   -0.398623    0.31004     -0.321078  
C -3.23877    1.75969   -3.41567   -0.415878   -0.238778     0.838767  
N -4.45514    2.11153   -4.08248    0.25292     0.0573488   -0.258735  
O -5.41031    2.46017   -3.42346   -0.101195    0.0220867    0.341266  
O -4.46291    2.04678   -5.29685    0.0625303  -0.0352787   -0.187583  
C -2.10803    1.41324   -4.1368     0.355163    0.198455     0.17338   
C -0.97086    1.02729   -3.45851   -0.275041    0.0781772    0.325907  
C  1.6766    -0.0441141  2.00303   -0.12096     0.129777     0.282775  
C  2.74158   -0.485668   2.74441    0.290268   -0.177753    -0.331191  
H  6.52268   -0.335575   3.35094    0.140765    0.348615     0.796987  
H  6.23763   -0.504292   1.66567    0.00368261 -0.140989    -0.0996935 
H  7.03194   -1.8353     2.55266   -0.75463     0.340722     0.0876052 
H  5.31038   -2.25991    4.84411   -0.109927    0.162523    -0.635635  
H  3.64647   -2.34733    4.2859    -0.255662   -0.080492     0.0256529 
H  4.83308   -3.47668    3.63729    0.0799168  -0.256669     0.0174123 
H  4.69524   -1.51856    0.172835   0.110041    0.162902     0.00256891
H  2.87353   -0.566516  -1.09858   -0.132879   -0.0960307    0.183054  
H -0.373367   0.600313   0.568279   0.244262   -0.0153719    0.0721548 
H  1.0714     0.289776  -2.08227    0.298371   -0.0448028   -0.145172  
H -2.10049    1.26014   -0.277187  -0.0368032   0.000260675  0.281698  
H -4.11579    1.91882   -1.44665   -0.0540436   0.0146625   -0.194785  
H -2.11753    1.52317   -5.20367   -0.0147827  -0.136622    -0.249093  
H -0.0895595  0.759853  -4.00422    0.246926   -0.0539338   -0.19649   
H  0.836636   0.359341   2.53958   -0.251367    0.147838     0.0116314 
H  2.71251   -0.333908   3.81255    0.0953727  -0.275466     0.0457888 
36
Energy=-231.853408002 Properties=species:S:1:pos:R:3:forces:R:3
C -1.26061   1.38509    5.20521    0.627371   -0.144751    0.254485  
N -1.65738   0.970588   3.88264   -0.412234   -0.129245    1.00906   
C -3.0423    1.06242    3.48095   -0.0717815   0.410639    0.170437  
C -0.674576  0.66337    2.98158    0.663659   -0.0530951  -0.795289  
C  0.328899 -0.2918     3.26837   -0.642828    0.642314   -0.257006  
C  1.27587  -0.617196   2.32861    1.10587    -0.633049   -0.476027  
C  1.31336  -0.0246085  1.06843   -2.44335     0.470727   -3.69132   
C  1.7934   -0.40082   -0.360878   2.89223    -1.14765     2.9152    
C  1.72704  -0.0922721 -1.66288   -0.681085    1.53228     1.49755   
C  2.72122  -0.338668  -2.70101    0.00126085 -1.91645    -0.161301  
C  3.59079   0.562329  -3.31325   -0.739525   -0.0875088   0.512374  
C  4.42157   0.148175  -4.31682    0.618788   -0.622282   -0.459677  
C  4.44758  -1.20026   -4.71585   -0.143783    0.991439    0.134105  
N  5.30588  -1.59375   -5.79125    0.119749   -0.35952    -0.3848    
O  6.45021  -1.19589   -5.81234   -0.0222193   0.311178    0.225714  
O  4.83122  -2.32314   -6.64074   -0.141422   -0.0658669   0.173017  
C  3.58115  -2.10866   -4.13043    0.177216    0.050418    0.0976074 
C  2.73401  -1.68015   -3.12997    0.445764    0.420234   -0.215059  
C  0.33725   0.936886   0.808543  -0.798258    0.882474    0.800596  
C -0.607682  1.30893    1.72912    0.0857804   0.00842206  0.501686  
H -2.10733   1.51377    5.85037   -0.554953   -0.246771    0.243118  
H -0.806717  2.37307    5.12934    0.378861    0.244652    0.100647  
H -0.529829  0.712692   5.72578   -0.606729    0.342012   -0.62993   
H -3.68321   1.6824     4.14256    0.699388   -0.328901   -0.143277  
H -3.09962   1.503      2.49481   -0.133448    0.0577044  -0.321541  
H -3.46909   0.0623707  3.43941   -0.212617   -0.200048   -0.00866136
H  0.277612 -0.845545   4.19309    0.175127    0.141016    0.0537038 
H  2.03409  -1.34409    2.6095    -0.130203   -0.103453   -0.180127  
H  2.64134  -1.00294   -0.0409706  0.716624   -0.567667   -0.971874  
H  0.920443  0.516914  -2.02534   -0.419545    0.431776   -0.0702037 
H  3.60021   1.58899   -3.01368   -0.050111    0.348961    0.146465  
H  5.08054   0.8651    -4.78781    0.0284663  -0.146945   -0.0506645 
H  3.63898  -3.14093   -4.41585   -0.134218   -0.228742   -0.152448  
H  2.06166  -2.37309   -2.66757   -0.139329   -0.205778    0.13883   
H  0.329814  1.44659   -0.138217   0.031255    0.0393934  -0.12334   
H -1.25218   2.13967    1.48563   -0.289758   -0.137916    0.117949  
36
Energy=-232.038492602 Properties=species:S:1:pos:R:3:forces:R:3
C  1.20226  -5.11732  -2.91331    0.639826   -0.627522  -0.686915  
N  2.10172  -4.03417  -2.60227   -0.368007   -1.04576   -0.232883  
C  3.36273  -3.90617  -3.296     -0.188514   -0.12007   -0.45502   
C  1.63023  -3.03599  -1.79385   -0.354599    1.11358    0.406329  
C  1.10286  -3.30298  -0.508489   0.364767    0.22448   -0.874898  
C  0.680445 -2.27841   0.302446  -0.58391     0.507669   1.04478   
C  0.7296   -0.943368 -0.0923377  3.17919     2.76322   -0.949672  
C  0.888591  0.406757  0.652544  -2.95473    -1.82769    1.74084   
C  1.39851   1.64555   0.638312   0.667671   -1.55104   -1.3203    
C  1.12934   2.80839   1.47007   -1.35815     0.0713178  0.603214  
C  1.58669   2.91476   2.78244   -0.136755   -0.117544  -0.407724  
C  1.17177   3.94635   3.57774   -0.123007    0.956963   0.285666  
C  0.316082  4.94189   3.07289    0.0924053  -0.680153   0.290424  
N -0.136613  5.99325   3.93192    0.264657    0.108608   0.441864  
O -1.18666   6.55071   3.69773   -0.0629463  -0.114967  -0.369631  
O  0.5732    6.26618   4.88093    0.082135   -0.043305   0.064079  
C -0.161501  4.84693   1.77616    0.392745    0.0105899 -0.12      
C  0.248301  3.79431   0.984801   0.453724   -0.307361   0.252586  
C  1.22346  -0.695497 -1.37275    0.0691832  -0.543728  -1.03274   
C  1.62908  -1.69194  -2.22209   -0.254513   -0.483814   0.0198741 
H  0.454647 -5.27495  -2.161     -0.374146    0.326625   0.386299  
H  1.79074  -6.03458  -2.92762    0.0348331  -0.277813  -0.234427  
H  0.682267 -5.0298   -3.9028     0.401043    0.217681   0.527717  
H  3.55604  -4.68161  -4.06685   -0.504815    0.271327   0.633628  
H  3.39398  -2.95174  -3.80389    0.21766     0.346611  -0.242596  
H  4.17465  -3.9408   -2.57243    0.178818   -0.0263215  0.101952  
H  1.13871  -4.31112  -0.125412  -0.217347   -0.0101501 -0.0470897 
H  0.267006 -2.54278   1.27267    0.219762    0.134267   0.0430606 
H  0.110608  0.203791  1.38565   -0.0780774   0.923081   1.0712    
H  2.15446   1.90202  -0.0799074  0.383736   -0.0890659 -0.645042  
H  2.25171   2.17841   3.1817     0.169501   -0.30887    0.0728446 
H  1.5284    4.00485   4.59728   -0.128352    0.146909  -0.0167553 
H -0.781135  5.63318   1.39115   -0.280948    0.0673437 -0.0815127 
H -0.111374  3.71123  -0.02006   -0.125274   -0.025736  -0.294918  
H  1.26313   0.313336 -1.74274    0.00735537  0.208449   0.034759  
H  1.88968  -1.42014  -3.23353    0.275077   -0.197823  -0.00900167
36
Energy=-232.460558804 Properties=species:S:1:pos:R:3:forces:R:3
C  0.36132   -5.2357    2.20115   -0.316956  -1.16212   -0.158376  
N  0.0165698 -4.6763    0.917845   0.247605  -0.719966   0.408908  
C -0.939773  -5.34363   0.064617  -0.110099  -0.0278583  0.277677  
C  0.459397  -3.41304   0.634499   0.172914   1.30459   -0.298559  
C  1.83181   -3.07369   0.688108  -1.03085   -0.39901   -0.323221  
C  2.25525   -1.81121   0.352469   0.751989   1.22386   -0.0951262 
C  1.37336   -0.805363 -0.0363268 -1.99572    0.629113  -0.0623253 
C  1.37354    0.61227  -0.533037   2.90984    0.36902    0.0578899 
C  1.38432    1.7598    0.158258  -0.449148  -1.05579    0.574139  
C  1.72951    3.11263  -0.247001   0.610543   0.37217   -0.971829  
C  0.982874   3.82111  -1.18688    0.301503  -0.329622   0.271353  
C  1.42493    5.02743  -1.65406    0.521142   1.02746   -0.0890644 
C  2.61333    5.59567  -1.16113   -0.783447  -0.742839  -0.239381  
N  3.06743    6.84643  -1.68791    0.36399    0.708454  -0.564841  
O  2.96388    7.85107  -1.01844   -0.090509  -0.301103   0.257773  
O  3.54616    6.82897  -2.8057    -0.169948  -0.209142   0.123371  
C  3.37754    4.90135  -0.237808  -0.449824   0.266186   0.162922  
C  2.93369    3.67716   0.216681  -0.687924  -0.280309  -0.177626  
C  0.0205626 -1.14351  -0.0563793 -0.403808  -0.596182   0.281894  
C -0.444135  -2.38347   0.297655   0.276251  -0.603896   0.14675   
H  0.972712  -4.58585   2.79582    0.0642825  0.653172   0.0847208 
H  0.973721  -6.11939   2.02243    0.0218685 -0.502626   0.172354  
H -0.516377  -5.54895   2.82459    0.373304   0.33884   -0.614871  
H -0.859063  -6.45074   0.0386114  0.415938   0.632079   0.263172  
H -1.93849   -5.11517   0.411338  -0.693912  -0.0299086 -0.00257754
H -0.832964  -4.97416  -0.953246   0.0712933  0.0282987  0.00935243
H  2.55658   -3.84784   0.88753   -0.0127434  0.0701995  0.2049    
H  3.31915   -1.6006    0.429379  -0.101602   0.0747941 -0.13405   
H  1.70498    0.658946 -1.56835   -0.141326   0.118877  -0.13663   
H  1.08565    1.76294   1.1897     0.107372  -0.417331   0.622661  
H  0.0671976  3.41592  -1.56267   -0.26918   -0.193249  -0.0930697 
H  0.837362   5.55634  -2.39235    0.114586   0.0810976  0.0245415 
H  4.26034    5.36329   0.159244   0.292384  -0.0488731  0.0455548 
H  3.51375    3.13197   0.93244    0.188773  -0.164966   0.191755  
H -0.710331  -0.401956 -0.32489   -0.110449   0.210769  -0.0522721 
H -1.51219   -2.5242    0.362915   0.0118643 -0.324199  -0.16787   
36
Energy=-233.393416404 Properties=species:S:1:pos:R:3:forces:R:3
C  6.1137    -0.244592 -2.97429   0.658365   -0.640341   -0.714312  
N  4.95968   -1.10902  -2.96689   0.402292    0.282496   -0.242377  
C  4.95253   -2.33856  -3.72585   0.499401   -0.0976267   0.494349  
C  3.97524   -0.836374 -2.05654  -0.774738    0.00604543  1.04106   
C  3.34512    0.428822 -1.99505   0.207216   -0.777824   -0.216265  
C  2.32647    0.661909 -1.10409   0.0101784   0.661066    0.00351668
C  1.87441   -0.309788 -0.214108 -0.228963    0.0118908  -0.449006  
C  0.725502  -0.137187  0.646129 -0.559646   -0.0226376   0.866545  
C -0.077084   0.925332  0.793551  0.773073    0.450803   -0.585525  
C -1.20665    1.18258   1.67581  -0.852758   -1.40155     0.348254  
C -1.06477    1.6823    2.96923   0.0927164  -0.131508   -0.484487  
C -2.13972    1.73403   3.81224  -0.869582    0.0919085   0.335699  
C -3.41396    1.3295    3.37536   0.955535   -0.071448    0.497689  
N -4.51006    1.35653   4.29505  -0.48815     0.19212    -0.0124182 
O -4.29966    1.15397   5.47102   0.347777    0.0148033   0.023243  
O -5.61209    1.59634   3.8401    0.0386458  -0.104532   -0.192189  
C -3.5736     0.816189  2.09879   0.00313504  0.552971   -0.11025   
C -2.48121    0.751538  1.25932   0.403248    0.271228    0.324287  
C  2.52347   -1.5431   -0.263891 -0.104605   -0.119287    0.318654  
C  3.56175   -1.80608  -1.11923   0.12505     0.448175   -0.359181  
H  5.88733    0.764041 -2.6894   -0.371673    0.311206    0.409536  
H  6.46289   -0.178712 -4.00463   0.305036   -0.0693038  -0.168082  
H  6.97227   -0.596038 -2.34462  -0.644576   -0.0173742  -0.270419  
H  5.56526   -3.16063  -3.29966  -0.0164368   0.383258   -0.0169515 
H  3.94045   -2.7133   -3.7974   -0.265551    0.0574024   0.0186325 
H  5.31771   -2.13197  -4.72981   0.0812012   0.0182023  -0.101402  
H  3.59594    1.17653  -2.73153   0.147131    0.0762755   0.109283  
H  1.89085    1.65797  -1.08763  -0.0562732  -0.219874   -0.0257641 
H  0.515675  -1.00231   1.27177   0.00957325  0.0342428   0.00681421
H  0.0758092  1.7967    0.184933  0.389419    0.337203   -0.456865  
H -0.108437   2.01172   3.31675   0.354869    0.0634617   0.0519185 
H -2.00683    2.11389   4.81628  -0.167392   -0.0626926  -0.00758768
H -4.55714    0.548629  1.76496  -0.189732   -0.224354   -0.0604858 
H -2.59211    0.359553  0.269343 -0.0265004  -0.157216   -0.266499  
H  2.23494   -2.32512   0.415368 -0.175212   -0.109071    0.235125  
H  4.07992   -2.74675  -1.01229  -0.0120731  -0.0381147  -0.344539  
36
Energy=-231.872921568 Properties=species:S:1:pos:R:3:forces:R:3
C  5.16238   -0.131268  -4.3789     1.20972     0.205649  -0.173865  
N  4.67936    0.786412  -3.37752    0.284051    0.370473  -1.11195   
C  4.97157    2.19639   -3.49734   -0.183286    0.0179728 -0.42914   
C  3.77886    0.323153  -2.45736   -0.904492   -0.222635   0.617339  
C  4.05789   -0.795749  -1.63775   -0.195301    0.776527  -0.58046   
C  3.15673   -1.21138   -0.688567  -0.525523   -0.803736   1.02106   
C  1.93139   -0.578277  -0.49277   -1.74906     3.90304    1.05639   
C  0.920757  -0.358263   0.66725    1.34645    -4.03919   -0.118991  
C -0.149416   0.336694   1.0754     0.8637     -0.232409  -2.15651   
C -1.16116   -0.0836996  2.03504    0.588094    0.202374   1.68469   
C -2.33135   -0.802081   1.79548    0.671103    0.40199   -0.307675  
C -3.19172   -1.08366    2.81985   -0.406988   -0.0465813  0.89825   
C -2.88934   -0.69601    4.1376    -0.136743   -0.0341159 -0.781525  
N -3.81869   -0.97551    5.18944   -0.529213   -0.10432    0.105787  
O -3.40939   -1.27836    6.28897    0.385833    0.130359  -0.0704111 
O -4.99933   -0.885164   4.91218    0.0211499  -0.0592932 -0.163288  
C -1.73893    0.031337   4.39481    0.145643   -0.402236  -0.00040076
C -0.883766   0.326163   3.35368   -0.497846   -0.283317  -0.239688  
C  1.65523    0.504664  -1.32691    0.441207    0.418555  -1.31307   
C  2.51611    0.932859  -2.3038     0.294386   -0.309701  -0.244887  
H  4.44171   -0.878482  -4.64731   -0.720827   -0.203938  -0.130323  
H  6.00158   -0.683024  -3.95559    0.487079   -0.157963  -0.172851  
H  5.51755    0.359523  -5.32236   -0.403162   -0.107707   0.948106  
H  5.16843    2.54907   -4.53162   -0.114468   -0.551679   0.430391  
H  4.13043    2.76917   -3.13091   -0.141354    0.22063    0.180268  
H  5.84282    2.43204   -2.88959    0.241744    0.150471   0.0814619 
H  5.03404   -1.2529    -1.68804   -0.12223    -0.169494  -0.140295  
H  3.41518   -2.08793   -0.0994715 -0.0115186   0.184131   0.154174  
H  1.11604   -1.30193    1.17249   -0.667686   -0.192268   1.12027   
H -0.396772   1.26458    0.594855  -0.122696    0.446432  -0.271445  
H -2.57274   -1.12194    0.803881  -0.00267659 -0.106193  -0.360676  
H -4.10071   -1.63182    2.61171    0.0111071   0.0382611  0.162179  
H -1.50047    0.286127   5.40901    0.0198271   0.199411   0.220062  
H  0.0100224  0.885158   3.53991    0.245701    0.141816   0.0722842 
H  0.71478    1.01859   -1.23953   -0.118456    0.0343356  0.0293182 
H  2.17451    1.70404   -2.97714    0.296731    0.184347  -0.0145866 
36
Energy=-232.763157347 Properties=species:S:1:pos:R:3:forces:R:3
C -4.29559   1.23606    1.08448   -0.33932     0.729642    0.237085  
N -3.52727   1.42789   -0.12059   -0.680148   -0.37778     0.257399  
C -4.02833   2.24642   -1.20082   -0.0826557   0.145434    0.244876  
C -2.24063   0.962323  -0.121898   1.27418    -0.314607   -0.0934379 
C -1.93415  -0.385085   0.181617  -0.323702    0.92983    -0.512327  
C -0.639231 -0.838882   0.12642    1.07901    -0.69635     0.32918   
C  0.429752 -0.0107751 -0.208445   0.29995     1.65044    -0.110143  
C  1.89989  -0.123803  -0.388932   0.607354   -2.68019     0.380824  
C  2.82734  -0.323631   0.556968  -0.865852    0.343021    0.53057   
C  4.21786  -0.760194   0.509564   0.324484   -0.431908   -1.6668    
C  5.31058   0.0906152  0.66732   -0.415442   -0.208473    0.0587121 
C  6.57752  -0.357285   0.416089   0.747364   -0.503798    0.0302483 
C  6.80463  -1.69367    0.0410246 -0.165945    0.651723   -0.0214294 
N  8.13533  -2.13398   -0.248061   0.340125    0.322939   -0.0620273 
O  8.37977  -3.31973   -0.297625  -0.335773   -0.15795     0.0449982 
O  8.9662   -1.26697   -0.440118   0.0605439   0.0830203   0.0409266 
C  5.73145  -2.55142   -0.135538  -0.0642885  -0.00744656  0.560902  
C  4.45467  -2.08795    0.103677   0.122477    0.490531    0.106222  
C  0.118558  1.32199   -0.476245  -0.492293    0.350526    0.00665453
C -1.15668   1.81947   -0.405152  -0.588251   -0.273719    0.0915148 
H -4.77167   0.27598    1.12104   -0.176621   -0.849523    0.0519901 
H -5.11128   1.95863    1.06419   -0.00354594  0.187315    0.156748  
H -3.73587   1.3799     2.0453    -0.0898909  -0.0243766  -0.957768  
H -5.106     2.11522   -1.43379    0.572041   -0.347546    0.393091  
H -3.893     3.2881    -0.943053  -0.0215584   0.690633   -0.102557  
H -3.46031   2.03614   -2.10476    0.0195547  -0.0725951   0.0340777 
H -2.74077  -1.08215    0.34848    0.0430174   0.0518094   0.201754  
H -0.45929  -1.87892    0.38737    0.103301    0.0887851  -0.135877  
H  2.19731  -0.316948  -1.41759    0.0011095   0.245848   -0.0379872 
H  2.57743  -0.166538   1.58941   -0.607625    0.140461    0.487079  
H  5.16259   1.10609    0.968581  -0.121251    0.338625    0.0642915 
H  7.41148   0.321684   0.532547   0.0660114  -0.161317   -0.0710987 
H  5.92103  -3.57771   -0.382886   0.00188599 -0.206662   -0.214631  
H  3.61708  -2.74181   -0.0263887 -0.247192   -0.167913   -0.0796567 
H  0.904729  2.01498   -0.716859   0.246734    0.0824611  -0.0313731 
H -1.29156   2.88449   -0.516242  -0.287791   -0.040887   -0.212034  
36
Energy=-233.200088157 Properties=species:S:1:pos:R:3:forces:R:3
C  3.9273     0.814831  -4.97858  -0.557793    0.234215  -0.00832803
N  4.04176   -0.254424  -4.01845  -0.335563   -0.537112  -0.739772  
C  5.06912   -1.26128   -4.15621   0.172352    0.136033   0.243551  
C  3.27268   -0.195733  -2.88828  -0.601843    0.150173   1.0097    
C  1.86685   -0.0490914 -2.94894   0.857026   -0.368294   0.0180823 
C  1.11283   -0.0411663 -1.80125  -0.796178    0.409954   0.298385  
C  1.67895   -0.157519  -0.533737  0.809264    0.0691136  0.227748  
C  1.05944   -0.172382   0.782612 -1.62678    -0.336717   0.383155  
C -0.0118919  0.538629   1.15882  -0.0268957   0.555638  -0.749491  
C -0.834875   0.535112   2.3626    0.430661   -1.50963    0.822311  
C -0.766827   1.50693    3.35946   0.0136769  -0.181848  -0.459062  
C -1.42682    1.3302     4.54353  -0.761953   -0.108029   0.500281  
C -2.22227    0.190289   4.75811   0.686739    0.707838   0.0815533 
N -2.87154    0.0207507  6.02211  -0.19378    -0.330606   0.130062  
O -3.16819    1.00029    6.67074   0.160449    0.293321  -0.109372  
O -3.09872   -1.11859    6.3816   -0.00299667 -0.0973691 -0.132807  
C -2.29156   -0.794187   3.78619  -0.214205    0.263086  -0.184997  
C -1.60964   -0.616782   2.60057   0.205177    0.455888   0.192146  
C  3.06802   -0.271365  -0.485561  0.297342   -0.0763603 -0.06323   
C  3.85745   -0.255836  -1.60598  -0.201565   -0.0114822 -0.553702  
H  4.6656     0.732888  -5.75185   0.317598   -0.363228  -0.423712  
H  4.14722    1.75462   -4.47231  -0.160089    0.313906   0.0951438 
H  2.92442    0.917877  -5.46924   0.624019   -0.31209    0.453604  
H  4.85137   -2.24232   -3.68396  -0.302823    0.796547  -0.0565985 
H  5.23167   -1.45445   -5.20793   0.0455482  -0.0127472 -0.299694  
H  5.99283   -0.878506  -3.72702   0.484247   -0.152111   0.070444  
H  1.37943   -0.0556779 -3.91162   0.0182114   0.191538   0.0158238 
H  0.0389571  0.0929224 -1.90599   0.0892484  -0.138963   0.144596  
H  1.42458   -0.919652   1.48415   0.235858    0.208944  -0.101282  
H -0.423115   1.27441    0.493534  0.14775     0.379495  -0.671271  
H -0.181819   2.38986    3.21093   0.266764    0.243682  -0.0976104 
H -1.35188    2.09025    5.30953  -0.0955752  -0.143384   0.0793295 
H -2.93281   -1.63892    3.94622  -0.0153432  -0.287236   0.0640691 
H -1.6575    -1.36897    1.84035  -0.00116881 -0.219715  -0.205962  
H  3.56457   -0.340015   0.465719 -0.0045036   0.0177567  0.273219  
H  4.92799   -0.234451  -1.47074   0.0371227  -0.240208  -0.246312  
36
Energy=-233.172856675 Properties=species:S:1:pos:R:3:forces:R:3
C  6.28775   1.0314     2.61305     0.161832    1.16767    0.0107935 
N  5.89969   0.771929   1.24931     0.560315    0.186593   0.0439428 
C  6.90956   0.65601    0.222291    0.158962   -0.622909   0.115449  
C  4.59883   0.437381   0.988477   -1.02191    -0.42668   -0.140076  
C  3.52146   1.26316    1.38714     0.628251   -0.349745  -0.359826  
C  2.22767   0.928603   1.07098    -0.250073    0.446531   0.401807  
C  1.90536  -0.229927   0.36774    -0.0405261   0.952836  -0.621115  
C  0.5696   -0.467075  -0.149898   -0.639496   -1.12345    0.343187  
C -0.492703  0.331399  -0.319539    0.728121    0.604702   0.609712  
C -1.85602   0.0187382 -0.713644   -0.128568   -0.736323  -1.07069   
C -2.65992  -0.848188   0.0245878   0.419454    0.181607  -0.263188  
C -3.88268  -1.2315    -0.451651   -1.03825     0.139212  -0.448286  
C -4.37016  -0.722345  -1.66874     0.631765   -0.363755   0.841956  
N -5.64123  -1.16551   -2.15457    -0.641695   -0.346771  -0.496172  
O -6.65366  -0.776915  -1.61401     0.248986    0.103471   0.274958  
O -5.63448  -1.92317   -3.10579     0.226607    0.161617   0.0601618 
C -3.58104   0.128774  -2.42473    -0.182424    0.0930677  0.324861  
C -2.34151   0.49811   -1.94582     0.0823483  -0.167454   0.66081   
C  2.97339  -1.05068    0.00648734 -0.243973   -0.377183  -0.00232198
C  4.27527  -0.765758   0.326938   -0.0128983   0.479513   0.342894  
H  6.53652   0.13463    3.14565     0.399633   -0.801895   0.225463  
H  5.43409   1.45163    3.14458     0.0216281   0.1703    -0.0355813 
H  7.1443    1.74646    2.7233     -0.677504   -0.500044  -0.396982  
H  6.74818  -0.153383  -0.520479   -0.146641    0.322478   0.616911  
H  6.96066   1.58114   -0.335726    0.0779188   0.428792  -0.2517    
H  7.8716    0.486411   0.701547    0.103866   -0.0619819 -0.0593252 
H  3.73278   2.21692    1.84548    -0.00192773 -0.0696743  0.19412   
H  1.43791   1.59018    1.4185      0.0520081  -0.106712  -0.206203  
H  0.430146 -1.52382   -0.368399   -0.165894   -0.0359163 -0.190081  
H -0.401114  1.38556   -0.136712    0.369784    0.509714   0.072091  
H -2.31653  -1.234      0.961121    0.199411   -0.113278   0.273449  
H -4.48667  -1.91456    0.130307   -0.0779333   0.0396055 -0.111966  
H -3.98047   0.540812  -3.33085     0.0593585   0.0188063 -0.303667  
H -1.72329   1.15763   -2.51927     0.171937    0.186047  -0.18444   
H  2.78519  -1.97098   -0.516806   -0.19891    -0.205186  -0.150931  
H  5.02512  -1.51055    0.108245    0.166437    0.216393  -0.120014  
36
Energy=-232.273096181 Properties=species:S:1:pos:R:3:forces:R:3
C  6.94836   -0.903371   1.02665  -0.200698    -0.372308    0.361969  
N  6.09933   -0.104134   0.178747  0.714623     0.805133    0.930603  
C  6.67546    0.738005  -0.844393  0.128058    -0.216825    0.00262822
C  4.747     -0.295632   0.26071  -1.16818     -0.257618   -0.0429231 
C  4.05398   -0.207989   1.491     0.525027    -0.10339    -0.809129  
C  2.68968   -0.356845   1.53905  -0.637483    -0.171333    0.557035  
C  1.92513   -0.614983   0.403513 -0.156832     3.08004    -1.36391   
C  0.462407  -0.257274   0.201776 -0.523039    -2.01542     1.40175   
C -0.413369   0.668665  -0.211115  2.0551      -0.296769   -0.96043   
C -1.8578     0.545964  -0.375731 -0.580671    -0.429514    1.57319   
C -2.61146    0.530114  -1.54813   0.782293     0.168596    0.393128  
C -3.97607    0.470497  -1.49208  -0.958751    -0.302857    0.353541  
C -4.63972    0.376475  -0.255594  0.519771     0.518619   -0.562148  
N -6.07021    0.356083  -0.217382 -0.595209    -0.318524   -0.330901  
O -6.66208    1.14759    0.483643  0.384658     0.0447543   0.229638  
O -6.62519   -0.46713   -0.919702  0.15151      0.0175138  -0.116276  
C -3.91031    0.405455   0.921584  0.000824656 -0.153899   -0.136308  
C -2.53475    0.482478   0.857745 -0.246416    -0.108441   -0.562339  
C  2.62305   -0.728836  -0.798465  0.0176688   -0.2072     -0.209169  
C  3.98626   -0.614075  -0.883725  0.436952    -0.205652    0.557791  
H  7.95023   -0.522449   1.0564    0.451278     0.530331    0.0676762 
H  7.03287   -1.89452    0.581283 -0.0261506   -0.479697    0.0716381 
H  6.59743   -1.03281    2.08364   0.0382803    0.313197   -0.962271  
H  7.58894    1.2924    -0.542597 -0.570062    -0.411252    0.309886  
H  6.95312    0.122601  -1.6894    0.24097     -0.140044   -0.62836   
H  5.93406    1.4637    -1.17252  -0.0405031   -0.00247286  0.0489899 
H  4.59337    0.0882662  2.37737   0.00483681  -0.205736    0.0485205 
H  2.21142   -0.298084   2.51372  -0.0859535    0.20527    -0.187643  
H  0.0500846 -1.19544    0.567473 -1.16973     -0.157326   -0.0894567 
H -0.0560961  1.60372   -0.599837  0.399875     0.429399   -0.156588  
H -2.12672    0.583227  -2.5       0.222279     0.0246535  -0.301062  
H -4.54391    0.471406  -2.41275  -0.0907848   -0.0199176   0.123591  
H -4.42544    0.29308    1.85561  -0.0810284    0.143902    0.260889  
H -1.95948    0.502703   1.76034   0.140168    -0.0348406   0.245856  
H  2.08998   -0.951518  -1.70536  -0.280677     0.0485706  -0.156049  
H  4.45404   -0.828802  -1.83234   0.197995     0.281057    0.0366381 
36
Energy=-232.947788847 Properties=species:S:1:pos:R:3:forces:R:3
C -3.41401   -4.9816    0.795386  0.133743    -1.1617     -1.3013   
N -2.4452    -4.66825  -0.237636 -0.561226    -1.33507     0.892383 
C -1.84371   -5.74099  -1.00452  -0.876064     0.563607   -0.259469 
C -2.02099   -3.35851  -0.332891  0.560661     0.147352    0.530768 
C -1.37582   -2.69675   0.750752 -0.644838    -0.65639    -1.26816  
C -1.0933    -1.37591   0.662608  0.945298     0.426453    0.724458 
C -1.28267   -0.666171 -0.511052 -0.608458    -0.258284   -0.0873133
C -0.999505   0.725221 -0.589826  0.179567    -0.00404597 -1.37714  
C -0.961665   1.57339   0.424365 -0.211762     1.29318     0.903676 
C -0.584431   2.95845   0.329165  0.236694     1.59694     0.499058 
C -0.193128   3.60932  -0.852617  0.228103     0.684584   -0.0918411
C  0.29029    4.92344  -0.867528  9.05459e-05 -0.203029    1.23291  
C  0.436833   5.59578   0.381724 -0.743778    -0.342596   -1.15131  
N  0.882866   6.96399   0.404792  0.0391278   -1.38577     1.34329  
O  1.52       7.40365  -0.500933  0.506652     0.441941   -1.5395   
O  0.673674   7.54848   1.44155  -0.314667     0.719987    0.582389 
C -0.0406231  5.01706   1.57803   0.571366     0.0965296  -1.25756  
C -0.557295   3.7635    1.52453  -0.112424    -1.45621    -1.24412  
C -1.88094   -1.32139  -1.58577   0.121694     0.434966   -0.673246 
C -2.25953   -2.66093  -1.50594  -0.179574     1.60956     0.018938 
H -4.38386   -5.0115    0.294996 -0.36936     -0.310455    0.123847 
H -3.43854   -4.1963    1.46605  -0.0595937    1.52112     1.52883  
H -3.25426   -5.92122   1.33839   0.223972     0.118855   -0.302834 
H -2.44865   -6.65781  -1.17587  -0.112062     0.979784    0.184395 
H -1.61671   -5.23139  -1.91575   0.320176    -0.311322   -1.09826  
H -0.932724  -6.06053  -0.563688  1.05447     -0.399294    0.611609 
H -1.03869   -3.19661   1.61447  -0.147046    -0.800319    0.745504 
H -0.557885  -0.923046  1.49714  -0.23096      0.0954419  -0.20618  
H -0.833478   1.10881  -1.60026   0.0893413   -0.13919     0.261372 
H -1.28857    1.3142    1.41976   0.165079    -0.423781    0.0679238
H -0.304339   3.10503  -1.79996   0.12054     -0.0391654  -0.0125808
H  0.589507   5.4211   -1.798    -0.185234    -0.256558    0.581689 
H  0.0964364  5.4956    2.51688  -0.110336     0.527263    0.330467 
H -0.967895   3.30759   2.39142  -0.0766578   -0.220191    0.694961 
H -2.01872   -0.643999 -2.45985  -0.234955    -1.10796     0.401761 
H -2.94643   -3.03503  -2.23877   0.282421    -0.446237   -0.389418 
36
Energy=-231.555393011 Properties=species:S:1:pos:R:3:forces:R:3
C -5.45867    -1.88168   -3.18447   -2.12037    0.773336    1.09265    
N -5.31754    -1.90489   -1.74039   -0.537642  -0.188008   -1.01303    
C -6.40876    -2.31937   -0.881119   0.982454  -0.322574   -0.381059   
C -4.13896    -1.38702   -1.24318    0.250251   0.855559    0.184792   
C -3.75909    -0.0329119 -1.46797   -0.498726  -1.64409     0.543446   
C -2.53769     0.399108  -1.07586    0.687602   1.38434     0.71422    
C -1.68709    -0.398121  -0.328874   0.422914  -1.85856    -1.04236    
C -0.303858   -0.190158   0.0407369  0.475653   1.15435    -0.265331   
C -0.00711414  1.01521    0.49728    0.275615   1.87778     3.24114    
C  1.13492     1.41606    1.39587    2.26368   -0.572149   -2.34146    
C  1.36597     2.19752    2.54011   -0.40298   -0.193575   -0.424854   
C  2.63591     2.6762     2.88499    0.983176  -0.533561   -1.23131    
C  3.71859     2.39651    1.99971   -1.06675   -1.05849     0.337969   
N  5.0738      2.80574    2.27136   -1.07837    1.64954     0.702484   
O  5.78315     2.10477    2.92332    0.645667  -1.19745     0.256654   
O  5.33279     3.94544    1.96437    0.317484   0.42981    -0.548224   
C  3.54983     1.5302     0.89741   -0.0847608  0.972665    1.10015    
C  2.30812     1.04457    0.645309  -1.04755    0.339185    0.947143   
C -2.07241    -1.71338   -0.076111   0.165182  -0.441684    0.250471   
C -3.28881    -2.21911   -0.53295    1.39291    0.269591    0.0559694  
H -6.45111    -2.29935   -3.36476   -0.0705903  0.192082   -0.335847   
H -4.77245    -2.5255    -3.61073    1.62629   -1.25806    -0.995011   
H -5.38395    -0.897975  -3.66405   -0.0433206  0.00917893  0.300084   
H -6.84594    -3.32939   -1.03801    0.71864    0.336644   -0.130555   
H -5.95702    -2.22057    0.0820622 -0.1682    -0.359089    0.947039   
H -7.21362    -1.63062   -0.945702  -0.954313   0.8111     -0.118313   
H -4.40914     0.689563  -1.87416   -0.771774   0.249796   -0.707635   
H -2.30899     1.45413   -1.22697    0.240679  -0.255153   -0.144379   
H  0.50433    -0.915359  -0.0881298 -0.867806  -0.258128    0.457867   
H -0.706243    1.83734    0.483694  -0.649838  -0.200147    9.47279e-05
H  0.550095    2.40962    3.21354   -0.137655   0.155694   -0.0642821  
H  2.80307     3.28293    3.78328   -0.14798   -0.395533   -0.538076   
H  4.34174     1.34491    0.213475   0.609429  -0.205307   -0.116476   
H  2.14453     0.355553  -0.146166   0.172195  -0.171634   -0.602176   
H -1.29572    -2.27021    0.497078  -1.08956   -0.145008   -0.574347   
H -3.41664    -3.28311   -0.552838  -0.491636  -0.202462    0.442538   
36
Energy=-231.71707147 Properties=species:S:1:pos:R:3:forces:R:3
C -6.36176   2.04414    0.649116   0.568061   -1.75119   -0.865506  
N -5.54708   2.11936   -0.55046    0.407915    1.16393    1.02218   
C -5.96539   2.8688    -1.7195     0.565131   -0.397764   0.414091  
C -4.3806    1.38197   -0.557756   0.147955   -0.895132  -0.0927427 
C -4.38898  -0.0388459 -0.459561  -0.00663365  1.68067   -0.472476  
C -3.22179  -0.713654  -0.339051   0.143612   -1.14892   -0.625211  
C -1.99681  -0.0780371 -0.450768   0.788555   -0.37029    2.15436   
C -0.819394 -0.768592   0.178532  -0.948491   -0.0826372 -2.42988   
C  0.39497  -0.290807  -0.0369904  0.712061    0.340806   2.10746   
C  1.60424  -0.922708   0.530763   1.74163    -1.45848   -1.43951   
C  2.31128  -0.927924   1.74461   -0.482426    0.0589167 -0.309529  
C  3.56544  -1.53438    1.88648    0.231755   -0.320636  -1.57304   
C  4.16002  -2.1185     0.729146  -1.05129     0.789766   1.10953   
N  5.4455   -2.75651    0.847003  -0.762235   -0.7046    -0.96494   
O  6.45777  -2.13136    0.910825   0.72974     1.00931    0.457646  
O  5.38933  -3.95887    0.740149   0.0440567  -0.725023   0.18168   
C  3.44036  -2.22583   -0.481066   0.905834    0.280801   1.35304   
C  2.2023   -1.67408   -0.544188  -0.676823    0.962177   1.26038   
C -1.98619   1.30924   -0.583483   0.773228    0.077984  -0.1937    
C -3.16783   2.04787   -0.630738   1.30587    -0.754169   0.400344  
H -6.87592   1.08648    0.547142  -0.357173   -0.305584   0.684451  
H -7.07992   2.78504    0.600096  -1.40478     1.60527    0.0560008 
H -5.85868   2.08652    1.62296    0.368035    0.0325254 -0.509902  
H -5.26309   3.5878    -2.19455    0.0606806  -0.659253   0.542873  
H -6.22317   2.06455   -2.37393   -0.242828   -0.0757552 -1.44034   
H -6.84777   3.41443   -1.49582   -0.783969    0.49611    0.308594  
H -5.26494  -0.618267  -0.540124  -1.08052    -0.110543   0.219464  
H -3.27465  -1.80212   -0.313655   0.192652    0.186942   0.283008  
H -0.926297 -1.81851    0.464768  -0.254078    0.635284   0.366957  
H  0.575884  0.671173  -0.491664   0.0797346  -0.0284464 -0.0251323 
H  1.86416  -0.488999   2.623     -0.0321186   0.197141  -0.00211912
H  4.1055   -1.53396    2.84111   -0.368111    0.0311372 -0.573163  
H  3.88836  -2.62738   -1.35701    0.299828   -0.509201  -0.288102  
H  1.60878  -1.76977   -1.4197    -0.149579   -0.0114608 -0.679375  
H -0.948716  1.714     -0.624467  -1.31503     0.422559   0.111395  
H -3.1089    3.10439   -0.460077  -0.15025     0.337762  -0.548783  
36
Energy=-231.495016094 Properties=species:S:1:pos:R:3:forces:R:3
C  0.450188   2.50175    4.85107   1.47479    -1.08881    -1.17178  
N  0.0195702  1.14095    4.58453  -0.631093    0.878064    0.517302 
C  0.0278419  0.134145   5.62733  -0.741392    0.695795   -0.67547  
C -0.309623   0.846337   3.27713   0.466461   -0.240356   -0.751203 
C  0.645932   0.930028   2.22434  -1.19695    -0.396862    1.40131  
C  0.251959   0.759902   0.940573  0.441411   -0.751608   -1.57447  
C -1.03495    0.363052   0.618958 -1.44262     1.50921     0.874635 
C -1.73233    0.364251  -0.66513   0.873577   -0.388145   -1.72334  
C -1.2415    -0.504703  -1.53313   1.25119    -2.97068    -2.30319  
C -1.614     -1.14107   -2.84835  -2.56844     2.46705    -0.618481 
C -0.81202   -1.31229   -3.98891  -0.126636   -0.13624     0.0703086
C -1.34202   -1.3738    -5.28357  -1.42275     0.174599    0.260558 
C -2.74902   -1.19925   -5.43865   0.145748   -0.642652    0.953288 
N -3.40908   -1.25315   -6.7198    2.32184     0.159094   -0.156707 
O -4.26302   -2.05684   -6.93056  -1.3265     -0.605868    0.374355 
O -2.88254   -0.575105  -7.57025   0.0446592   0.721635   -0.700233 
C -3.60015   -1.12887   -4.31408   1.14633    -0.179002   -0.789496 
C -3.03675   -1.13597   -3.07967   1.47916     0.00822703  0.570043 
C -1.96343    0.244994   1.65155  -0.456313   -0.192949    0.029728 
C -1.615      0.49031    2.97914  -0.511843    0.191583   -1.28486  
H  1.53932    2.42998    4.82812   0.502667    0.754085   -0.0146116
H  0.179168   2.75198    5.81597  -0.719829    0.624649    1.9886   
H  0.121713   3.29031    4.16293  -0.160765   -0.689452   -0.0580661
H -0.676245   0.249832   6.47983  -0.00199725  0.22873    -0.678108 
H -0.169309  -0.748386   5.05828  -0.342712   -0.921378    0.186391 
H  0.998317   0.0509677  6.04877   1.12929    -0.0139349   0.457316 
H  1.67839    1.05687    2.39009   0.782833    0.471011    0.564452 
H  1.02558    0.786816   0.173121 -0.317977    0.225117   -0.0753835
H -2.50533    1.06088   -1.00108   0.0606193  -0.340074    0.795767 
H -0.361666  -1.09822   -1.33696   0.590299    0.238904    1.25565  
H  0.252524  -1.44681   -3.87583   0.117121    0.229964    0.0286454
H -0.70465   -1.51103   -6.16556  -0.387831    0.0957617   0.539056 
H -4.64444   -0.963535  -4.42052  -0.557004   -0.195952   -0.245786 
H -3.64124   -1.12926   -2.20647  -0.477719    0.24434     0.472858 
H -2.97163   -0.0403347  1.27212   0.579856    0.340492    1.01006  
H -2.40454    0.651928   3.68578  -0.0174806  -0.504335    0.470868 
36
Energy=-232.602812377 Properties=species:S:1:pos:R:3:forces:R:3
C -6.42522   1.89595  -0.35587   -1.27499   -0.216116   1.89293  
N -5.96419   0.850151  0.537636  -1.01265    1.21071   -0.633458 
C -6.8219    0.348521  1.59281    0.0582349 -0.189576  -0.929464 
C -4.63542   0.493797  0.428818   0.625256   0.390567   0.5274   
C -3.58566   1.43236   0.642279  -1.11944   -1.17132   -0.177244 
C -2.30262   1.07643   0.398703   1.08404    0.514381   0.671582 
C -1.95454  -0.225435  0.0808142 -0.677335  -0.549542  -0.682022 
C -0.629006 -0.654113 -0.214397  -0.232959  -0.630337   0.199386 
C  0.398856  0.173456 -0.304066   1.23924   -0.165575   0.101795 
C  1.75901  -0.303736 -0.391842   1.96222    0.691902  -1.23096  
C  2.31938  -1.50491   0.0734866  0.107238  -0.0398412 -0.218765 
C  3.68782  -1.78687  -0.0198044  0.333744   1.35909   -0.530003 
C  4.54186  -0.78139  -0.56182   -1.29449   -0.517695   0.704042 
N  5.95755  -1.02907  -0.66199   -0.509156   0.091859  -1.27202  
O  6.75357  -0.517574  0.0620855  0.333629   0.474319   1.08073  
O  6.24112  -1.68369  -1.63734    0.302853  -0.710341  -0.380594 
C  4.00749   0.393668 -1.13429    0.555885  -1.1913     0.993464 
C  2.66593   0.587196 -1.07117   -1.36666   -0.880465   0.990419 
C -2.97795  -1.15527  -0.0932534  0.0928451 -0.63964   -0.0630415
C -4.31791  -0.806361  0.0705781  1.32528   -0.307206  -0.774508 
H -7.46004   1.63616  -0.587256  -0.175542   0.300772  -0.0242232
H -5.89192   1.8491   -1.23932    1.21897   -0.0119284 -1.73545  
H -6.38541   2.91762   0.0414408 -0.0173155 -0.0151343  0.162221 
H -7.91629   0.516475  1.49289    0.872245  -0.0726679 -0.557017 
H -6.5698   -0.689579  1.57426   -0.46094   -1.03949    0.491593 
H -6.54254   0.744107  2.53717    0.316494   0.56395    1.09792  
H -3.74215   2.39153   1.0485    -0.639419   0.886052   0.0708921
H -1.52962   1.81233   0.620379  -0.0988601 -0.188165  -0.228329 
H -0.461136 -1.71962  -0.393841  -0.114772   0.304833   0.309815 
H  0.289322  1.24706  -0.319849  -0.0578885 -0.0523396  0.125421 
H  1.67657  -2.269     0.482263  -0.0524499  0.0517576  0.186886 
H  4.11202  -2.73035   0.344724  -0.287856   0.575623  -0.197591 
H  4.63825   1.16291  -1.50797    0.468035   0.185472  -0.408741 
H  2.21717   1.43481  -1.52735   -0.0892309  0.649102  -0.22329  
H -2.58385  -2.15607  -0.3847    -1.04087    0.623153   0.179576 
H -5.0627   -1.46394  -0.33156   -0.373389  -0.284858   0.480644 
36
Energy=-232.273139942 Properties=species:S:1:pos:R:3:forces:R:3
C -6.75946  -0.867652   -0.088883   0.211823   0.300259  -2.34292    
N -6.029     0.358023   -0.357219  -0.231661  -0.652358   0.666705   
C -6.71743   1.60363    -0.63206    0.597159  -0.624132   0.914483   
C -4.65606   0.239877   -0.431561   0.5042    -0.14754   -0.621341   
C -4.02365  -0.568852   -1.41871   -0.697003   1.25398    0.947301   
C -2.68447  -0.761283   -1.37646    0.919011  -0.233908  -1.0163     
C -1.87734  -0.0790924  -0.481908   0.387254  -1.81786    1.85503    
C -0.533174 -0.595451   -0.0542435 -1.03157    0.683493  -2.05187    
C  0.401336  0.335457    0.0432758  1.12201   -0.483109   1.02977    
C  1.77963  -0.00885214  0.33047    2.20878    0.856486  -0.666753   
C  2.34508  -0.981759    1.17135    0.0825891 -0.0756904 -0.142394   
C  3.72639  -1.10076     1.36791    0.132694   1.20126   -0.674452   
C  4.57697  -0.153971    0.724284  -0.819262  -1.26065    0.161934   
N  6.00407  -0.273003    0.868369  -0.951066   1.42038   -0.66316    
O  6.47813  -0.696912    1.87591    0.274137  -0.979072   1.25649    
O  6.64211   0.203011   -0.0407852  0.618175   0.0406306 -0.676006   
C  4.05877   0.771438   -0.207982   0.221003  -0.838002   1.09291    
C  2.71676   0.801526   -0.406294  -1.23023   -0.677974   0.963456   
C -2.49092   0.741732    0.462568   0.546196   0.528767   0.246172   
C -3.87535   0.902641    0.501604   1.41552   -0.371457   0.208566   
H -7.41615  -0.964884   -0.955595  -0.399646  -0.690467  -0.144374   
H -7.36183  -0.729707    0.73889   -1.23093    0.193526   1.94015    
H -6.17652  -1.78889     0.0326338  0.223538   0.674096  -0.153584   
H -7.39093   2.01679     0.149963   0.603238  -0.464534   0.000712326
H -5.89205   2.25059    -0.836404   0.170455   0.974026  -0.00644439 
H -7.3005    1.51582    -1.51448   -0.704752  -0.196369  -1.01215    
H -4.53661  -0.986878   -2.23825   -0.920998  -0.452315  -0.38701    
H -2.23898  -1.3494     -2.17887    0.0856406 -0.100157   0.375831   
H -0.224487 -1.64095    -0.139899  -0.638801   0.37363    0.221752   
H  0.192022  1.39023    -0.0488921 -0.0332478 -0.0504377 -0.0727187  
H  1.70533  -1.7012      1.65845   -0.131692   0.0756601  0.142613   
H  4.15508  -1.86721     2.02499   -0.241914   0.475847  -0.403068   
H  4.67986   1.50271    -0.664818   0.537192   0.0913376 -0.356012   
H  2.28885   1.45062    -1.12984   -0.119822   0.58366   -0.36657    
H -1.74928   1.20669     1.15224   -1.21109   -0.205065  -0.143961   
H -4.31017   1.31258     1.39139   -0.266933   0.594071  -0.122788   
36
Energy=-231.867234662 Properties=species:S:1:pos:R:3:forces:R:3
C -4.33193    0.402737   4.51496   1.66299   -1.39041    1.52759   
N -3.92233   -0.855713   3.91858   0.412614   0.408334  -1.50723   
C -4.15434   -2.15109    4.52911   0.272218   0.662365   0.0177446 
C -3.18022   -0.756703   2.7593    0.77109    0.263291  -0.243451  
C -1.91356   -0.106139   2.73102  -1.39143   -0.843266  -0.0651045 
C -1.27889    0.0837607  1.55062   1.28246    0.0378523 -0.0796985 
C -1.7544    -0.462525   0.370569 -0.860053   0.221583   0.340793  
C -1.10301   -0.252227  -0.876069  0.447338  -0.416626  -1.61967   
C -0.240873   0.715486  -1.14001   1.24089    2.07372    0.24098   
C  0.661017   1.11721   -2.23973   0.423981  -1.95687   -2.40911   
C  0.201485   1.81528   -3.36884   0.364705   0.0628189 -0.168654  
C  0.888916   1.81607   -4.58879   1.14017   -0.843772   0.426279  
C  2.07296    1.02733   -4.68914  -1.39123    0.751376   0.541746  
N  2.8041     1.01306   -5.92964   0.889412  -0.0767085  1.04483   
O  2.4733     0.335687  -6.8523   -0.9011    -0.503031  -0.82247   
O  3.83414    1.64279   -5.87759   0.497622   0.540162  -0.140466  
C  2.62347    0.396327  -3.55212  -0.7749     0.84139   -1.26828   
C  1.94643    0.48002   -2.37916  -1.94755    0.677944   0.932772  
C -2.97662   -1.13146    0.401915  0.0185086 -0.349905  -0.725474  
C -3.69934   -1.27793    1.58526   0.461698   0.645737  -1.41859   
H -4.27966    0.207806   5.58788   0.0200387  0.504924   0.405046  
H -5.32165    0.588132   4.28437  -2.1899     0.574721  -0.629904  
H -3.72878    1.28691    4.27475   0.114503  -0.654247  -0.184182  
H -3.87358   -3.08205    3.99026   0.200088   1.22216   -0.0697516 
H -3.58951   -2.01838    5.42628   0.46923   -0.978107   1.14959   
H -5.1781    -2.25238    4.78988  -1.1978    -0.137538   0.242756  
H -1.39602    0.188532   3.59984  -0.0380185  0.400439   1.03      
H -0.291499   0.544418   1.58305  -0.247483   0.0288703 -0.202705  
H -1.37497   -0.94477   -1.67739   0.258594   0.014198   0.170937  
H -0.0578089  1.53919   -0.467059 -0.385437  -0.1261     1.2367    
H -0.692635   2.41483   -3.29657  -0.194439  -0.177825   0.00946566
H  0.52058    2.36816   -5.462     0.190797  -0.340623   0.534335  
H  3.48492   -0.221533  -3.62542   0.599161  -0.0592636 -0.130736  
H  2.34576    0.0582336 -1.49002   0.249433  -0.545276   0.448912  
H -3.2776    -1.49291   -0.608343 -0.367817   0.0727964  1.12271   
H -4.73373   -1.54949    1.51369  -0.100385  -0.605103   0.262292  
36
Energy=-231.815680193 Properties=species:S:1:pos:R:3:forces:R:3
C  3.2829    -2.02767    -2.4569     2.03665   -0.399957    1.30604  
N  3.34897   -1.24429    -1.23739    0.0417608  0.00859082 -0.988143 
C  4.60567   -0.902073   -0.599879  -0.830193   0.0714409   0.0189394
C  2.13911   -0.943515   -0.645571  -0.517245  -0.522609    0.500545 
C  1.2492    -1.96034    -0.195481   1.1768     1.19426    -0.321098 
C  0.0186662 -1.62699     0.259361  -0.278273  -0.745985    1.13377  
C -0.360264  -0.307296    0.437888  -1.25111    0.161689   -1.25553  
C -1.83012   -0.173801    0.577896   0.836072   0.450799    2.15992  
C -2.57309    0.831897    0.146651  -2.14486    2.14171    -2.83824  
C -4.06366    1.11464     0.10521    0.168753  -1.76933     3.20286  
C -4.86137    2.16936    -0.368701   0.273144  -0.0237711  -0.0596449
C -6.11958    2.46649     0.169293   0.163858  -1.12673     0.809336 
C -6.57174    1.69249     1.27863    0.0820441 -0.0541168  -1.43356  
N -7.88225    1.90933     1.83328    1.73465    0.147345    0.914566 
O -8.62717    2.67045     1.29909   -0.990102   0.81775    -1.07383  
O -8.08475    1.39367     2.90722   -0.399267  -0.616997    0.544162 
C -5.84944    0.561044    1.71697   -0.292228   1.10289    -0.467991 
C -4.66428    0.282796    1.11766    0.202727   0.781007   -1.02688  
C  0.523646   0.690707    0.0317497 -0.776273   0.750662    0.272101 
C  1.7689     0.385295   -0.516105  -1.48671    0.313664    0.188695 
H  4.28321   -1.95184    -2.88761   -0.0198951 -0.337486   -0.191401 
H  2.62852   -1.58074    -3.11957   -1.54007    0.836162   -1.37075  
H  3.01631   -3.08492    -2.33684    0.0664737  0.0675885   0.25117  
H  4.87516    0.167168   -0.458577  -0.705952  -0.41019    -0.152363 
H  4.49428   -1.41625     0.330048   0.705611   0.0901888   1.23831  
H  5.40836   -1.34587    -1.13381    0.654198  -0.419183   -0.561365 
H  1.51778   -2.97696    -0.133353   0.548564  -0.860644   -0.445515 
H -0.609868  -2.43391     0.636224  -0.113997   0.232156   -0.261127 
H -2.21386   -0.798703    1.38902   -0.0137582 -0.40629    -0.710693 
H -2.19898    1.59681    -0.516533   1.08146   -0.0226122  -0.220387 
H -4.52396    2.75596    -1.20906    0.187914   0.186987    0.0381605
H -6.73377    3.29118    -0.212337   0.368327  -0.524149    0.231697 
H -6.16083    0.00048247  2.56434   -0.51148   -0.308288    0.292844 
H -4.10994   -0.582605    1.38547    0.093941  -0.398329    0.386178 
H  0.0985031  1.70918     0.186066   0.899804  -0.594154   -0.457282 
H  2.28578    1.15548    -1.05321    0.548663   0.185935    0.346488 
36
Energy=-231.685112082 Properties=species:S:1:pos:R:3:forces:R:3
C -6.73865    0.233027  -1.04643    1.41144     1.65406    0.519697 
N -6.05992   -0.0354575  0.208797  -0.628337    0.184408  -1.01598  
C -6.80251   -0.127118   1.45031   -0.243379   -0.622931  -0.804507 
C -4.68084   -0.0712415  0.172523   0.605251    0.745677   0.097515 
C -3.90862    1.06986   -0.188039  -0.808653   -1.4079     0.631043 
C -2.56805    0.957356  -0.337808   1.2924      0.9642     0.358423 
C -1.89283   -0.206762  -0.0122827 -0.596636   -1.59639   -0.705097 
C -0.507338  -0.537087  -0.214637   1.21293     0.408657  -0.194836 
C  0.371277   0.449679  -0.153503   2.88867     3.33264    0.874233 
C  1.85615    0.638029   0.0540084  0.251211   -3.56663   -1.09516  
C  2.73206    1.55573   -0.54929    0.11711     0.0639821  0.16073  
C  4.09551    1.29283   -0.730138  -0.148478   -1.1439     0.649784 
C  4.58866    0.0157812 -0.330001  -0.684406   -0.0641378  0.162612 
N  5.97252   -0.35283   -0.501507  -0.877073    2.08093    0.455437 
O  6.40046   -1.409     -0.153723  -0.0586148  -1.46218    0.124638 
O  6.65566    0.58223   -0.846814   1.08484     0.514172  -0.766192 
C  3.76659   -0.892337   0.372534   0.350017    1.0167    -0.750489 
C  2.46686   -0.559233   0.574919  -0.742459    1.16912   -0.324388 
C -2.64344   -1.31493    0.37604    0.0389704  -0.556124   0.139681 
C -4.03388   -1.26103    0.464754   1.30139    -0.261776  -0.539809 
H -6.71498    1.3221    -1.11892   -0.235474    0.398438  -0.843925 
H -7.72818   -0.0467968 -0.948364  -1.99862    -0.743257   0.111906 
H -6.32464   -0.203001  -1.96388    0.304538   -0.108874   0.619293 
H -7.85759    0.223107   1.44837    0.775919   -0.289093  -0.588438 
H -6.72623   -1.17662    1.63549   -0.745112   -0.940288   1.03966  
H -6.31658    0.388491   2.24048    0.62929     0.655016   0.623928 
H -4.31684    2.03584   -0.286863  -0.81273     0.625002  -0.328941 
H -2.01339    1.86682   -0.568948   0.00678753 -0.30162   -0.218877 
H -0.150485  -1.54239   -0.45489   -0.471969    0.192909   0.520734 
H  0.0850697  1.48903   -0.101485  -1.29923     0.201352   0.0443416
H  2.3635     2.5237    -0.8515    -0.126713   -0.0102886 -0.24522  
H  4.76926    2.01966   -1.19999   -0.420433   -0.473605   0.276109 
H  4.1156    -1.85896    0.642807   0.46733    -0.355171   0.275434 
H  1.8248    -1.19216    1.13626   -0.335957   -0.569589   0.200685 
H -1.99994   -2.20285    0.574422  -1.19766     0.355023  -0.0625967
H -4.57298   -2.18681    0.498442  -0.306159   -0.0885231  0.598578 
36
Energy=-231.385778315 Properties=species:S:1:pos:R:3:forces:R:3
C -4.64035   -3.78763  -1.77098   1.65423   -0.882894    -1.75239  
N -4.13475   -2.77466  -2.67968   0.628544   1.23999      0.999912 
C -4.44021   -2.73771  -4.09743   0.258253  -0.399072     0.639491 
C -3.23396   -1.87877  -2.14076   0.894139   0.0643502    0.332144 
C -1.98098   -2.29984  -1.61051  -1.43399    0.518818    -0.869884 
C -1.18409   -1.40951  -0.974507  1.10152   -0.193338    -0.137361 
C -1.48074   -0.057445 -0.943049 -1.25369   -1.01257      0.649684 
C -0.575885   0.710483 -0.130559  1.17506    2.42357     -0.239977 
C -0.501209   0.873149  1.17993  -0.427749  -0.66084      2.98361  
C  0.404199   1.49582   2.2074    2.07941    1.70808     -2.43001  
C  0.0499531  2.42849   3.19633   0.0592656 -0.218353     0.0310416
C  0.959504   3.35319   3.72404   1.20302   -0.547643    -0.792606 
C  2.28044    3.37259   3.18655  -1.6141    -0.341922     0.144558 
N  3.23928    4.31458   3.70408   0.602768  -1.15564      0.0203733
O  3.41898    5.38244   3.20715  -0.401592   1.03627     -0.567366 
O  3.91797    3.84847   4.58859   0.24152   -0.0771566    0.711855 
C  2.70531    2.3871    2.26876  -0.565275   1.10812      1.06497  
C  1.79718    1.47584   1.83733  -1.77614   -0.257909     0.236325 
C -2.69006    0.3628   -1.49368   0.565496   1.0889       0.332438 
C -3.5748    -0.536953 -2.08677   0.731784   0.793297     1.07792  
H -4.55618   -4.71113  -2.34714  -0.0505474 -0.670497     0.319335 
H -5.64563   -3.6234   -1.59915  -2.24385    0.404281     0.574959 
H -4.1203    -3.90664  -0.81252   0.171866   0.463952    -0.584134 
H -3.99684   -1.95051  -4.74521   0.158137  -0.482683     1.14403  
H -4.10566   -3.71636  -4.36553   0.230813  -0.74229     -1.36408  
H -5.49027   -2.69091  -4.2442   -1.24341    0.105215    -0.182704 
H -1.59614   -3.27175  -1.74019  -0.199964  -1.0954      -0.0667298
H -0.214888  -1.76666  -0.626234 -0.228078   0.201179     0.217634 
H  0.0251584  1.35869  -0.774191  0.519487  -0.0567283    0.266186 
H -1.18609    0.404871  1.87022  -1.06308   -0.838655    -0.587481 
H -0.947662   2.41581   3.60711  -0.180667   0.129993    -0.180027 
H  0.670545   4.07415   4.49845   0.126856  -0.45544     -0.48817  
H  3.67594    2.41528   1.83712   0.63101   -0.000228101  0.0639005
H  2.08419    0.691115  1.18177   0.264255  -0.288394    -0.592049 
H -2.83975    1.46086  -1.37654  -0.50538   -0.964937    -0.334699 
H -4.58617   -0.219203 -2.24487  -0.109925   0.0565791   -0.640704 
36
Energy=-233.930677059 Properties=species:S:1:pos:R:3:forces:R:3
C  2.23734  -2.93681   4.75347   0.248092  -0.0826681   0.467607   
N  1.21724  -1.97485   4.49093  -0.220756   0.00176522  0.492762   
C  0.261895 -1.61969   5.51396   0.0884522 -0.657089    0.17547    
C  1.11175  -1.44221   3.24827  -0.589326   0.471046   -1.12245    
C  2.21707  -0.972101  2.5242    0.720115  -0.242553    0.305097   
C  2.11538  -0.466588  1.25289  -0.542126  -0.00394803 -0.017922   
C  0.865633 -0.361325  0.624405 -0.108685   0.28407    -0.0194108  
C  0.658602  0.21142  -0.691836  0.444582  -0.374676    0.4093     
C  1.62592   0.641918 -1.52265   0.239517   0.0756325   0.353667   
C  1.46524   1.24409  -2.81444  -0.0964171  0.138093   -0.0667323  
C  0.238414  1.44233  -3.44906  -0.245748   0.238422   -0.571874   
C  0.151889  2.06142  -4.68779  -0.0751191 -0.366361    0.507476   
C  1.31293   2.48824  -5.31484   0.206783   0.0250573   0.000437868
N  1.23894   3.13073  -6.5818    0.352647   0.204106   -0.186293   
O  0.157502  3.17038  -7.12784  -0.353145   0.0292134  -0.208601   
O  2.2565    3.61486  -7.05455  -0.161771  -0.178963    0.20266    
C  2.55222   2.31633  -4.70212   0.04028    0.135008   -0.0906189  
C  2.60522   1.71309  -3.47119   0.779143   0.124556    0.0571226  
C -0.255214 -0.779523  1.36237   0.0469718  0.0531984  -0.268762   
C -0.144887 -1.32446   2.61568   0.273722   0.0889622   0.018772   
H  1.79918  -3.88225   5.05184  -0.322215  -0.382646    0.13363    
H  2.91989  -2.65835   5.56429   0.0495815  0.258041   -0.0844282  
H  2.78956  -3.12096   3.84373   0.248439   0.0417989  -0.12603    
H -0.49918  -0.992064  5.08636  -0.310925   0.156311   -0.159743   
H -0.225713 -2.49572   5.99749   0.362702   0.327991   -0.340329   
H  0.756843 -1.0285    6.28154   0.170438  -0.0308736   0.308259   
H  3.20856  -1.00146   2.98621  -0.367461  -0.0536064  -0.102169   
H  2.98946  -0.105142  0.750907  0.263494   0.0237608  -0.0565329  
H -0.36578   0.235318 -0.992697 -0.44183    0.0877884  -0.204146   
H  2.65612   0.605318 -1.17421  -0.161035  -0.0540392  -0.115649   
H -0.665035  1.12748  -2.97014  -0.26765   -0.1219      0.11986    
H -0.798487  2.20993  -5.17824   0.0130351  0.00777645  0.0501958  
H  3.42963   2.68628  -5.22013  -0.0549643 -0.100251    0.168166   
H  3.56334   1.62333  -2.9633   -0.13493   -0.059928   -0.187915   
H -1.23179  -0.677113  0.905724  0.0115007 -0.103725    0.045524   
H -1.02611  -1.70509   3.10191  -0.105391   0.0406282   0.113602   
36
Energy=-232.05234804 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83645   1.2868    -0.782627   0.387006  -0.081446    0.485646  
N  5.93921   0.274603  -1.2373     0.445634  -0.10969    -0.600536  
C  6.2772   -0.568106  -2.36038   -0.0560739  0.688293   -0.52781   
C  4.71251   0.166699  -0.669339  -1.55292   -0.0956338   0.219298  
C  4.51299   0.163577   0.718899   0.56924    0.241147    0.147845  
C  3.26923   0.0908764  1.29327   -1.4042    -0.33844    -0.0864186 
C  2.12056  -0.0246771  0.496311  -1.57826   -0.368889   -3.07284   
C  0.640188 -0.238661   0.651599   0.845513   0.310643    2.71663   
C -0.496034 -0.0360719 -0.0406664  0.348929   1.46764    -2.55121   
C -1.92834   0.0520968  0.240366   0.769021  -1.56891     2.12401   
C -3.06667   0.23054   -0.546706   0.448012   0.0275606  -0.181912  
C -4.34337   0.0947957 -0.0205815  0.347125   0.229254    0.173661  
C -4.49343  -0.219379   1.32186    0.529697   0.173351   -0.291483  
N -5.7976   -0.369634   1.86964   -1.13496    0.29903     0.52858   
O -6.18726  -1.49601    2.09026    0.150411  -0.105474    0.00806384
O -6.45559   0.633922   2.10038    0.503272  -0.354944   -0.302635  
C -3.37698  -0.416155   2.13158   -0.482383  -0.099369    0.208638  
C -2.12735  -0.288563   1.58021   -0.497782  -0.201652    1.00292   
C  2.31375  -0.0770486 -0.894987   0.943127   0.273678   -0.426103  
C  3.55446   0.0396594 -1.46679    0.294152  -0.0429479   0.104743  
H  6.91995   1.23086    0.296615   0.127706   0.0359347   0.373264  
H  6.53654   2.31752   -1.00288   -0.148779  -0.102543   -0.362337  
H  7.81936   1.08745   -1.18339    0.276536   0.154324   -0.177005  
H  6.32033  -1.59417   -2.04207   -0.16963   -0.63168     0.144677  
H  5.57181  -0.488039  -3.21771    0.421396   0.0409542   0.472132  
H  7.27574  -0.307645  -2.70496   -0.0438477  0.104474   -0.145807  
H  5.3815    0.216919   1.38237   -0.354039   0.0288713  -0.243796  
H  3.17412   0.0749509  2.35974   -0.0121259  0.0641125   0.402317  
H  0.605948 -0.568577   1.6667    -0.966984  -0.2946      0.991108  
H -0.415966  0.30547   -1.07071    0.650697   0.0743268  -0.326186  
H -2.96352   0.462061  -1.58617    0.0710497  0.080862   -0.410381  
H -5.22242   0.237329  -0.631132   0.110227   0.00381802 -0.0777185 
H -3.54367  -0.682357   3.16908    0.174515   0.0188871  -0.0939766 
H -1.25179  -0.492724   2.19319   -0.437115   0.144067   -0.059815  
H  1.44145  -0.1973    -1.52534    0.355501   0.0672731  -0.0429253 
H  3.63675   0.0772616 -2.53902    0.0703408 -0.132277   -0.122634  
36
Energy=-232.633188201 Properties=species:S:1:pos:R:3:forces:R:3
C  3.16381   -5.26282   1.06512    0.168175   -0.400891    0.0657971 
N  3.14295   -4.07991   1.86213    0.966848   -0.00393222  0.503886  
C  3.43037   -4.13017   3.27674   -0.562355    0.103666    0.0847467 
C  2.80462   -2.89586   1.29417   -0.631285    1.42838    -0.429369  
C  3.32709   -2.46233   0.0669403  0.314169   -0.560877   -0.038563  
C  2.95756   -1.2813   -0.525303  -0.70452     1.2758      0.185867  
C  2.04837   -0.419791  0.106429  -1.74101    -0.440883    1.43311   
C  1.39036    0.883704 -0.191058   0.545041    0.526924   -2.13298   
C  0.13359    1.24588  -0.508284  -0.337341   -1.97354     1.02158   
C -0.531891   2.42323  -1.04288    1.63409     1.53658    -0.0836287 
C -1.39909    3.31096  -0.404906  -0.0894796  -0.0999844  -0.0480132 
C -1.75695    4.52037  -0.983248  -0.00682395 -0.430377    0.0543033 
C -1.24626    4.85348  -2.22889    0.09025    -0.164119    0.192005  
N -1.59577    6.09545  -2.82792   -0.268721    0.66864     0.101821  
O -1.52487    6.17233  -4.03553    0.108095   -0.0125324  -0.248238  
O -1.95723    7.01513  -2.10901    0.112967   -0.480434   -0.086547  
C -0.368361   3.99456  -2.88644   -0.285986    0.278078   -0.260315  
C -0.0220755  2.81185  -2.28381    0.424512   -0.0760209  -0.583262  
C  1.56005   -0.819615  1.3624     0.109361   -0.396477   -0.0693615 
C  1.89813   -2.02063   1.9309     0.406488   -0.379414    0.00198983
H  2.22519   -5.7977    1.15324   -0.534758   -0.268275    0.0974914 
H  3.94163   -5.98298   1.34297    0.170846    0.342154    0.0152749 
H  3.26665   -4.97984   0.0279008  0.165701   -0.0992095  -0.237703  
H  4.11984   -4.93301   3.46665    0.473263   -0.311402    0.0369659 
H  3.84763   -3.1907    3.70369   -0.315557   -0.50243    -0.653052  
H  2.51293   -4.37676   3.80698   -0.225146    0.0258416   0.488592  
H  4.06608   -3.08426  -0.447319  -0.285976    0.23095     0.173571  
H  3.40031   -0.989491 -1.45561    0.0782941   0.0465458  -0.375888  
H  2.19462    1.58086  -0.278164   0.188957    1.13255    -0.21608   
H -0.655313   0.502848 -0.410298   0.164012   -0.628951    0.215055  
H -1.79059    3.07006   0.561226  -0.10211    -0.122045    0.355012  
H -2.4313     5.20356  -0.488968   0.0499632  -0.0323948   0.0399579 
H  0.0225938  4.30771  -3.84776    0.0171354  -0.145966    0.120868  
H  0.703781   2.1609   -2.76693   -0.185293    0.13693     0.0644304 
H  0.881058  -0.153196  1.87967   -0.0157333  -0.166307    0.010483  
H  1.43051   -2.31424   2.85447    0.103924   -0.0365759   0.200189  
36
Energy=-233.705344194 Properties=species:S:1:pos:R:3:forces:R:3
C -0.191363  1.77989     5.25201  -0.197287     0.416062   0.371004  
N -1.01033   1.22162     4.22607  -0.466732     0.451468  -0.0268232 
C -2.43531   1.06694     4.4043    0.0536306   -0.334511  -0.0217898 
C -0.429773  0.791672    3.07841   0.281881    -0.802583  -1.21866   
C  0.528486  1.54202     2.38146   0.2994       0.607909   0.473153  
C  1.14241   1.09167     1.24023  -0.329012    -0.458898  -0.091452  
C  0.800444 -0.152171    0.688997 -0.237637     0.146104  -0.195175  
C  1.33945  -0.662423   -0.557334  0.182757     0.390749   0.471993  
C  2.19202  -0.0180449  -1.37536  -0.659478     0.356961   0.212949  
C  2.68958  -0.480974   -2.63958   0.30226     -0.11721   -0.233171  
C  2.14409  -1.51242    -3.40489   0.110884    -0.252717  -0.299262  
C  2.70614  -1.89669    -4.61387  -0.0354105   -0.0104846  0.458417  
C  3.84185  -1.24504    -5.07095  -0.114583    -0.01358    0.263923  
N  4.4206   -1.62408    -6.31387   0.370357    -0.597798  -0.469875  
O  4.69314  -0.740644   -7.09778   0.11134      0.27859   -0.0224528 
O  4.6249   -2.80956    -6.52886  -0.327071     0.351997   0.246499  
C  4.40357  -0.202989   -4.3365   -0.000855698  0.0222467 -0.41892   
C  3.81788   0.163815   -3.15146   0.380657     0.638113   0.0375049 
C -0.198101 -0.888392    1.3498    0.300332    -0.0947405 -0.200956  
C -0.778117 -0.454627    2.514     0.0596033    0.328352   0.0182209 
H -0.408345  1.31173     6.20522  -0.157112    -0.290795   0.333086  
H -0.340095  2.85409     5.40961   0.0549688    0.133129  -0.21189   
H  0.84506   1.57242     5.03008   0.249175     0.111099  -0.123543  
H -2.7266    1.55798     5.31536  -0.124028     0.35601    0.311071  
H -3.05869   1.45994     3.57006   0.665843    -0.149203   0.347398  
H -2.65644   0.00996575  4.53681  -0.342637    -0.240391  -0.0461746 
H  0.802785  2.53378     2.75367  -0.115669    -0.370721  -0.0199196 
H  1.85542   1.71249     0.737391  0.20851      0.184346  -0.0195227 
H  1.04241  -1.66695    -0.765022 -0.119018    -0.455632  -0.275014  
H  2.46419   1.00648    -1.12973   0.14647     -0.254585   0.00575335
H  1.26163  -2.01498    -3.06813  -0.280976    -0.140267   0.123845  
H  2.28413  -2.69781    -5.20202  -0.042471     0.0268825  0.0423722 
H  5.27761   0.29143    -4.74471  -0.113691     0.0242971  0.179667  
H  4.21947   1.01096    -2.59911   0.0496931   -0.245956  -0.0821694 
H -0.497618 -1.83705     0.921956  0.0150766   -0.0134133  0.100524  
H -1.47643  -1.09576     3.02307  -0.179171     0.0191704 -0.0206072 
36
Energy=-233.686503101 Properties=species:S:1:pos:R:3:forces:R:3
C -0.554713  0.378378    5.38626   0.520564    0.254226   0.259086 
N -1.12218   0.987643    4.22744  -0.449076    0.276724   0.320104 
C -2.33225   1.76858     4.3372   -0.0541797  -0.17289   -0.119581 
C -0.56174   0.776917    3.01068   0.167106   -0.295354  -1.48507  
C  0.816645  0.888258    2.77684   0.322026    0.0611812  0.676914 
C  1.38804   0.639834    1.55458  -0.407738   -0.241209  -0.516766 
C  0.592917  0.292932    0.452145 -0.262724   -0.0789785  0.0550571
C  1.06674  -0.018589   -0.886112  0.651204   -0.0468881  0.285845 
C  2.2803   -0.514331   -1.19074  -0.00844811 -0.106787   0.906045 
C  2.86728  -0.797585   -2.4713   -0.226098    0.397     -0.749124 
C  2.14496  -1.23544    -3.582     0.0754816  -0.0122276 -0.530485 
C  2.74189  -1.38314    -4.82581  -0.280806   -0.0503123  0.451699 
C  4.09101  -1.09529    -4.96868  -0.131744    0.0240805  0.0231395
N  4.71207  -1.23158    -6.24116  -0.18181    -0.197146  -0.44052  
O  5.91363  -1.08141    -6.29534   0.367939    0.0761164 -0.062379 
O  4.01708  -1.50114    -7.20948   0.0658723   0.0854059  0.356712 
C  4.83719  -0.644222   -3.88214   0.10326    -0.026634  -0.169052 
C  4.21657  -0.494923   -2.66788   0.59158     0.137947   0.480545 
C -0.795466  0.231531    0.662847  0.162172    0.0836432 -0.193169 
C -1.35872   0.437852    1.89577   0.322922    0.128781   0.131598 
H  0.437617  0.00924555  5.15413   0.166162   -0.0735183 -0.124229 
H -1.10408  -0.481606    5.78561  -0.3832      0.177044  -0.130055 
H -0.436926  1.13561     6.14732  -0.0432274   0.137253   0.613101 
H -2.90355   1.39911     5.16972  -0.278921   -0.0469436  0.512852 
H -2.1742    2.8626      4.46817   0.234132   -0.579221  -0.06771  
H -2.93895   1.60789     3.44851  -0.0388864   0.263789  -0.0229212
H  1.47393   1.1901      3.59795  -0.272696   -0.110047  -0.249026 
H  2.44472   0.756236    1.42602   0.308843    0.0136406 -0.0193662
H  0.364997  0.211447   -1.65753  -0.282166   -0.034673  -0.473133 
H  2.96687  -0.729681   -0.374462 -0.0904449   0.201547   0.0825647
H  1.10108  -1.44979    -3.4867   -0.330123   -0.10263    0.102564 
H  2.18134  -1.72591    -5.68261  -0.0066961   0.0229153  0.0315292
H  5.8827   -0.410323   -4.04715  -0.14541     0.0115311  0.154145 
H  4.77982  -0.0928558  -1.82817  -0.0459368  -0.153618  -0.154755 
H -1.42833  -0.00437497 -0.183645 -0.0225428  -0.0745844  0.099134 
H -2.41826   0.296323    2.01905  -0.11639     0.0508379 -0.0352904
36
Energy=-232.241031672 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88722    1.49456    0.277808   0.154144     0.645209  -0.0502913 
N  5.84872    1.06823    1.15875    0.443421     0.254149   0.672791  
C  6.16565    0.646744   2.50331   -0.00954998  -0.0710641 -0.0902248 
C  4.57482    0.988609   0.700656  -1.44875     -0.416744  -0.366193  
C  3.96273    2.01602   -0.0320098  0.566638     0.256214  -0.193386  
C  2.68658    1.92095   -0.526538  -1.2818      -0.683843  -0.0669747 
C  1.90901    0.779481  -0.280833  -0.643018    -2.76875    2.27448   
C  0.475203   0.343997  -0.425055  -0.122529     2.10067   -1.59357   
C -0.365701  -0.628558  -0.0271943  2.16971      0.249007   1.17089   
C -1.75033   -0.943994  -0.301227  -1.02172      0.897214  -1.4621    
C -2.86451   -0.295574   0.232907   0.0692366   -0.0731419 -0.0829701 
C -4.14367   -0.529624  -0.25098    0.146478    -0.320872   0.101815  
C -4.3216    -1.43493   -1.28643    0.661061     0.0723086  0.35547   
N -5.62761   -1.67606   -1.79601   -1.26178     -0.529815  -0.199458  
O -5.94426   -1.10918   -2.81954    0.162969     0.0561045 -0.0308089 
O -6.36035   -2.44402   -1.19049    0.583353     0.429058  -0.094137  
C -3.22838   -2.08941   -1.84975   -0.648312    -0.0311017 -0.062365  
C -1.97418   -1.82756   -1.35954    0.52657     -0.327104  -0.202921  
C  2.49396   -0.233507   0.498569   1.04111      0.0853313  0.164123  
C  3.78466   -0.153553   0.954213   0.255482     0.16314   -0.0289204 
H  6.56177    2.37975   -0.256405  -0.000737579  0.309547  -0.204778  
H  7.1778     0.773392  -0.494417  -0.0497984   -0.329299   0.271271  
H  7.74617    1.78206    0.866044   0.375838    -0.0637618  0.0862433 
H  6.76019   -0.247428   2.44883    0.607324    -0.547404   0.227046  
H  6.71105    1.40347    3.11069   -0.322827    -0.190498  -0.598083  
H  5.24808    0.378384   3.02264   -0.0434892    0.22567    0.0246003 
H  4.51744    2.94039   -0.219577  -0.215146    -0.36473    0.0325426 
H  2.26062    2.7424    -1.06544   -0.132038     0.309557  -0.219944  
H  0.14226    1.11172   -1.08852   -1.54556      0.315207  -0.637507  
H  0.0160344 -1.39446    0.64492    0.264801    -0.0862394  0.115921  
H -2.73854    0.413294   1.02433    0.107428     0.251792   0.248445  
H -5.00441   -0.0293359  0.166941   0.084824     0.0522198  0.0412885 
H -3.41398   -2.77105   -2.67192    0.223117     0.058451   0.0944728 
H -1.11092   -2.2945    -1.8294    -0.194271     0.0265355  0.10637   
H  1.89814   -1.10899    0.724968   0.383182     0.0850472 -0.00883716
H  4.21035   -0.993437   1.47502    0.114641    -0.0380637  0.205696  
36
Energy=-232.871319874 Properties=species:S:1:pos:R:3:forces:R:3
C  3.94732  -1.48318    4.8702    0.30393    0.657687   0.303471 
N  2.5896   -1.55765    4.43733   0.161053  -0.636858   0.823292 
C  1.57066  -2.07405    5.32082   0.322566  -0.253587   0.276946 
C  2.28303  -1.22794    3.15814  -0.686131  -0.0189334 -1.45437  
C  2.75087  -0.0596013  2.53917   0.663122   0.137918   0.614851 
C  2.47062   0.256144   1.23383  -0.663511  -0.395597  -0.354701 
C  1.65293  -0.57831    0.457307 -0.79686    0.570907   0.966248 
C  1.12842  -0.226669  -0.857621  0.417923   0.78964   -0.920285 
C  0.761608  0.97658   -1.33608   0.956208   0.483306   1.77112  
C  0.350975  1.50886   -2.62191  -0.484544  -1.5108    -1.50267  
C  1.1455    2.13992   -3.57985  -0.0901131 -0.0260032  0.198651 
C  0.678233  2.39013   -4.86213  -0.245774   0.14948    0.259248 
C -0.612227  2.01028   -5.19949   0.237706  -0.279737   0.664005 
N -1.1025    2.25113   -6.51291  -0.303049  -0.158194  -1.34508  
O -1.49165   3.37061   -6.76701   0.0588559  0.0722022  0.143191 
O -1.10267   1.33283   -7.31916   0.0466941  0.308948   0.670103 
C -1.42638   1.36715   -4.26978  -0.104859   0.233286  -0.617089 
C -0.93227   1.121     -3.01393  -0.442649  -0.266166   0.267751 
C  1.13451  -1.72431    1.08476   0.202651   0.111229  -0.504184 
C  1.45205  -2.05905    2.3759    0.301267   0.303294   0.0726977
H  4.25893  -0.445118   4.8839    0.315836   0.46321    0.136801 
H  4.67322  -2.00134    4.23347  -0.329399  -0.275009  -0.0552881
H  4.01382  -1.84341    5.88622   0.122821  -0.238994   0.174719 
H  0.891694 -2.68404    4.75257  -0.335661  -0.425688  -0.0340432
H  1.96967  -2.67558    6.16813  -0.0521084  0.436928  -0.689409 
H  0.985217 -1.25013    5.72342  -0.0751974  0.227536   0.287055 
H  3.36398   0.640022   3.11534  -0.160482  -0.324038  -0.186086 
H  2.83923   1.17012    0.815     0.141547   0.247803  -0.149937 
H  1.189    -1.07319   -1.50584  -0.292412  -0.360314  -0.700476 
H  0.707396  1.81131   -0.640123  0.315077  -0.0851561  0.538633 
H  2.14649   2.42745   -3.3348    0.352549   0.0518505  0.123914 
H  1.29395   2.88216   -5.60011   0.0728615 -0.0332848  0.0862172
H -2.41938   1.0688    -4.58597   0.0981333 -0.0408356  0.212609 
H -1.54297   0.572233  -2.29985   0.0785968  0.167692  -0.153746 
H  0.476146 -2.36447    0.510775  0.0311982 -0.0326526  0.0368105
H  1.09504  -2.99042    2.77957  -0.137846  -0.0510725  0.0390342
36
Energy=-232.819546926 Properties=species:S:1:pos:R:3:forces:R:3
C -1.05868   -5.08944   0.974757 -0.46666    0.148377   0.260829 
N -0.647622  -4.51953  -0.26711   0.263651  -0.835074  -0.0555428
C -0.586461  -5.3464   -1.44946   0.111507  -0.483509   0.388214 
C -0.231613  -3.2297   -0.315038  0.891531   1.30088   -0.333464 
C -0.935215  -2.17892   0.291439 -0.53819   -0.542366   0.249068 
C -0.495792  -0.879401  0.273998  0.99732    0.651496  -0.391305 
C  0.684751  -0.534053 -0.400524  0.941261  -1.17189    0.059387 
C  1.41211    0.738092 -0.505262 -0.567994   1.29377    0.933384 
C  2.01805    1.43795   0.471634 -1.9651    -0.901176   1.67173  
C  2.36157    2.84644   0.608609  1.24385    0.333613  -1.70064  
C  1.94991    3.87657   1.45507  -0.0605249 -0.402284   0.0481473
C  2.48503    5.15326   1.36071  -0.0137535 -0.398022  -0.0451258
C  3.44795    5.41516   0.397603 -0.0832311 -0.290567  -0.1257   
N  4.00932    6.71815   0.29493   0.330874   0.572169  -0.467457 
O  4.1419     7.35462   1.31795  -0.123773   0.0790681  0.235529 
O  4.33668    7.12974  -0.80813  -0.123371  -0.396947   0.33014  
C  3.88935    4.40531  -0.454572  0.186049   0.471165  -0.101643 
C  3.35175    3.14951  -0.32869   0.616208   0.288079  -0.587315 
C  1.36905   -1.57118  -1.0577   -0.203231   0.094604   0.015613 
C  0.950161  -2.87551  -1.00142  -0.393108  -0.0448288  0.133871 
H -1.06867   -4.32458   1.74271   0.0589263  0.221321   0.0771424
H -0.417891  -5.88934   1.36256   0.0822907 -0.111053  -0.420384 
H -2.07478   -5.43981   0.868668 -0.46526   -0.512194   0.159869 
H  0.0706057 -4.88836  -2.16672   0.27973    0.0451626 -0.283541 
H -0.236712  -6.38507  -1.25493  -0.176489   0.653601   0.107476 
H -1.56973   -5.39067  -1.91302  -0.331349  -0.209853  -0.0367196
H -1.87989   -2.39364   0.800198  0.357322   0.0268087 -0.176059 
H -1.0807    -0.112096  0.738506 -0.126464   0.242955   0.22515  
H  1.30326    1.15328  -1.48312   0.0842482  0.558711  -0.533014 
H  2.10295    0.979673  1.45491  -0.316063  -0.457372   0.0571809
H  1.21593    3.68383   2.20929  -0.323552  -0.103018   0.221126 
H  2.16169    5.9494    2.01449  -0.0172576 -0.0800697  0.0192994
H  4.65967    4.65163  -1.17636  -0.099769  -0.130376   0.0412536
H  3.72945    2.34368  -0.954781 -0.105177   0.269269   0.0524169
H  2.26584   -1.31883  -1.6098    0.0197048 -0.0984701  0.089856 
H  1.55684   -3.64148  -1.45208   0.0358472 -0.0819714 -0.118772 
36
Energy=-233.062695048 Properties=species:S:1:pos:R:3:forces:R:3
C -2.4799   -3.92287   -1.74094    0.199815   -0.44414     0.273881  
N -2.68079  -2.51481   -1.62838   -0.855753   -0.507107   -0.561242  
C -3.92741  -1.93722   -2.07327   -0.184801   -0.214351   -0.0877276 
C -1.68039  -1.72036   -1.17333    0.920917    1.16884     0.101346  
C -0.927772 -2.0225    -0.0290797 -0.321617   -0.778692    0.136403  
C  0.107964 -1.23773    0.410829   0.343525    0.709845   -0.406084  
C  0.439998 -0.0516517 -0.260662  -0.168932   -0.158162   -0.801416  
C  1.5306    0.860797   0.0510814  0.579155   -0.583292    0.983668  
C  2.73569   0.511135   0.537685  -1.89989    -0.894874    0.960173  
C  3.73223   1.34007    1.17992    1.16029     1.07234    -0.600874  
C  3.76592   1.93252    2.44285   -0.189898   -0.170238   -0.23511   
C  4.82215   2.74013    2.8395    -0.0833465  -0.0367999  -0.279041  
C  5.86757   2.9705     1.95779   -0.52979    -0.289378   -0.146653  
N  6.95997   3.78929    2.35745    0.616577    1.0451      0.251408  
O  8.04902   3.26533    2.45061   -0.00102341 -0.163469   -0.123793  
O  6.75545   4.97402    2.57632   -0.194331   -0.646434   -0.0367693 
C  5.86988   2.38369    0.694271   0.544085    0.196347    0.335401  
C  4.81852   1.57901    0.335094   0.415835   -0.154338   -0.413942  
C -0.343199  0.288304  -1.37727    0.114072    0.0555571   0.233615  
C -1.34928  -0.520454  -1.83948   -0.151328   -0.237041    0.272703  
H -1.42088  -4.14337   -1.80963    0.335333    0.0676249  -0.00688524
H -2.93724  -4.39284   -2.61891   -0.219637    0.409776    0.14594   
H -2.83863  -4.38917   -0.835213  -0.352057   -0.699804    0.298112  
H -3.73608  -1.32913   -2.93907   -0.215323    0.298246   -0.722208  
H -4.7119   -2.68512   -2.32669    0.816304    0.312632    0.299586  
H -4.31569  -1.27114   -1.30565   -0.157502   -0.00343389  0.214971  
H -1.172    -2.91951    0.548051   0.0553255   0.274099   -0.286364  
H  0.639553 -1.50553    1.30096    0.209434   -0.107777    0.243068  
H  1.27963   1.88918   -0.089947   0.071259    0.553641   -0.0433814 
H  2.94829  -0.547684   0.670969  -0.0849578  -0.0585305  -0.175662  
H  2.97069   1.75311    3.13577   -0.335376   -0.0568749   0.184245  
H  4.84361   3.20042    3.81597   -0.0811146  -0.0682072  -0.00466829
H  6.71916   2.5744     0.0482055 -0.178798   -0.112594   -0.0410728 
H  4.83912   1.07516   -0.629131  -0.0305165   0.240283    0.13536   
H -0.121878  1.21601   -1.8902     0.00245119 -0.100789   -0.0789979 
H -1.86193  -0.253711  -2.74716   -0.148388    0.0819888  -0.0179864 
36
Energy=-233.464694402 Properties=species:S:1:pos:R:3:forces:R:3
C  4.97338  -1.71732     3.85721   0.507937   -0.591438     0.141695  
N  5.19727  -0.90206     2.7081    0.840276   -0.213914    -0.0919222 
C  6.51283  -0.404048    2.3802   -0.152945    0.158879    -0.0283711 
C  4.135    -0.554832    1.93996  -0.964322    0.77078     -0.948191  
C  3.15968  -1.47443     1.52751   0.092035   -0.653302     0.445504  
C  2.06582  -1.11657     0.780825  0.0726209   0.606038    -0.12572   
C  1.89393   0.209486    0.356617  0.175544    0.0366979   -0.115821  
C  0.789174  0.682539   -0.455914 -0.259756   -0.516063     0.300564  
C -0.332515 -0.00942113 -0.728459  0.364      -0.469077     0.613741  
C -1.46908   0.365331   -1.52255  -0.065494    0.496129    -0.718032  
C -1.90099   1.68098    -1.69475  -0.216936    0.11443     -0.255193  
C -2.94152   1.99814    -2.55608   0.0896801  -0.163095     0.152767  
C -3.57316   0.982931   -3.25878   0.625255   -0.171124     0.310699  
N -4.6347    1.29331    -4.15336  -0.70775     0.424766    -1.07365   
O -5.76558   1.2252     -3.7224    0.0183306  -0.0845581    0.130718  
O -4.36327   1.61854    -5.29959   0.13448    -0.208399     0.69074   
C -3.15755  -0.339344   -3.1185   -0.364933    0.261752    -0.263991  
C -2.11713  -0.62078    -2.26984   0.141919   -0.696441     0.131378  
C  2.89399   1.1284      0.718901 -0.273361   -0.0237659   -0.149344  
C  3.9631    0.776179    1.50176  -0.0711202  -0.3671      -0.00519076
H  5.89966  -1.8435      4.40579   0.260813    0.0254002    0.065158  
H  4.62573  -2.73075     3.62708  -0.15296     0.0936957   -0.0721093 
H  4.28021  -1.22409     4.52257  -0.480249    0.0371631    0.245694  
H  7.13903  -0.489482    3.25001   0.376018   -0.138093     0.318334  
H  7.01093  -0.918373    1.52792  -0.471211    0.087516     0.380363  
H  6.44048   0.657403    2.15271   0.185635    0.0505439   -0.201696  
H  3.26871  -2.52735     1.80469  -0.00777817  0.409559    -0.0322395 
H  1.35941  -1.86218     0.478014 -0.154873   -0.234833    -0.0259444 
H  0.920885  1.6732     -0.83232  -0.0657582   0.465696    -0.244378  
H -0.423616 -1.01779    -0.329782  0.137062    0.0654545   -0.0644617 
H -1.41411   2.47393    -1.16664   0.14867     0.21609      0.22514   
H -3.27618   3.01665    -2.68433   0.0828042   0.0119298    0.045818  
H -3.66632  -1.09569    -3.70512   0.19452    -0.0390664    0.160692  
H -1.75263  -1.64334    -2.19553  -0.164043    0.163589     0.0181556 
H  2.79459   2.15025     0.374421  0.0236058   0.000713922  0.108873  
H  4.65458   1.53715     1.819     0.102284    0.0734478   -0.0697823 
36
Energy=-233.116704268 Properties=species:S:1:pos:R:3:forces:R:3
C -0.228837  0.588056  -5.63848   1.2451      -0.497364   0.427676  
N -1.41736   0.559865  -4.86      0.380376     2.15921   -1.98785   
C -2.59218   0.168031  -5.56029  -1.07036     -0.762557   0.0326482 
C -1.34613   0.333643  -3.52022  -0.325314    -1.7662     1.74317   
C -1.16976   1.34123   -2.59811  -0.206365     0.588049   0.977569  
C -1.1677    1.10211   -1.21835   0.245551     0.347911  -0.490623  
C -1.38097  -0.180607  -0.710897  0.54286      0.550522  -0.281224  
C -1.28143  -0.529434   0.672152 -0.578384     1.17818    0.667475  
C -1.18515   0.370806   1.67902   0.0750645    0.937967  -0.428324  
C -1.10632   0.0988933  3.07879  -0.414795     0.341467   0.0374598 
C -0.811687 -1.18019    3.51188   0.694704    -0.602912   0.573189  
C -0.596937 -1.39999    4.86536  -0.344412    -0.439225  -0.835946  
C -0.80317  -0.374978   5.77056  -0.639598     0.292231   0.406072  
N -0.657114 -0.658648   7.17616   0.208403    -0.145505  -0.279217  
O -0.395773 -1.80859    7.5036   -0.161523     0.653852  -0.048083  
O -0.788402  0.280046   7.93759   0.000378092 -0.216448   0.19696   
C -1.26874   0.896294   5.36378   0.780259    -0.862015  -0.801449  
C -1.35394   1.14152    4.00466   0.41484     -1.32101    0.660254  
C -1.53768  -1.19498   -1.64954  -0.137983    -1.22151    0.609587  
C -1.50722  -0.982162  -2.98196   0.403957     0.344545  -1.6589    
H  0.206209 -0.424446  -5.8146   -0.31974      0.115559  -0.136545  
H  0.536722  1.1055    -5.06876   0.216921     0.314785   0.0616879 
H -0.343084  1.0812    -6.59041  -0.285031     0.151534  -0.201639  
H -2.69056   0.388876  -6.64643   0.806786    -0.159941   0.850569  
H -2.6612   -0.880178  -5.33589  -0.705031    -1.14299   -0.809949  
H -3.47525   0.602281  -5.10343  -0.194291     0.431514   0.244812  
H -1.12134   2.37256   -2.91819   0.254433    -0.0566837 -0.173906  
H -0.943238  1.94283   -0.559574 -0.247231    -0.339354  -0.188205  
H -1.47301  -1.55479    0.901056  0.164972    -0.459076   0.102685  
H -1.1363    1.46552    1.52688  -0.0556994   -0.759675  -0.530382  
H -0.615311 -1.97211    2.77625  -0.175677     0.413985   0.569708  
H -0.34444  -2.40352    5.16983   0.149501     0.128496   0.35855   
H -1.44734   1.66946    6.07394  -0.0896533    0.196197   0.38883   
H -1.5852    2.1134     3.66905  -0.309318     0.750343  -0.382304  
H -1.65113  -2.22493   -1.29851   0.0496       0.292945  -0.00506428
H -1.46175  -1.84781   -3.66442  -0.3733       0.56316    0.330712  
36
Energy=-231.060081155 Properties=species:S:1:pos:R:3:forces:R:3
C -6.46951   1.85965   1.72991    0.312781   0.41736     1.21211  
N -5.57129   2.12678   0.661345  -0.831232  -0.0844924  -1.24742  
C -5.42673   3.46164   0.182632  -0.244065   1.04365     0.785727 
C -4.50213   1.30907   0.462655   2.68528   -0.717956    0.269017 
C -4.5662    0.162598 -0.2977     0.488111  -0.413486   -0.618505 
C -3.44152  -0.632376 -0.5507     0.975155  -0.746851    0.0725812
C -2.18344  -0.273366 -0.0641842  2.31272    1.0834      1.44376  
C -0.65987  -0.635394  0.241495  -1.68454   -1.97073    -3.26357  
C  0.454375 -0.270008 -0.435581  -1.4724     1.02559    -0.183327 
C  1.65294  -1.03509  -0.570857   0.989673   0.627043    1.05617  
C  1.60948  -2.41633  -0.59762   -0.0994835 -0.452313   -0.460913 
C  2.77239  -3.12127  -0.875192  -0.357947  -0.0254717   0.376824 
C  3.97418  -2.44739  -0.994309   0.0169592  0.633718    0.406133 
N  5.17343  -3.21918  -1.20344    0.73592   -0.147424   -0.481443 
O  5.57568  -3.36293  -2.35035   -0.382473   0.103784    0.935672 
O  5.71325  -3.65633  -0.205612  -0.138106   0.054838   -0.39798  
C  4.06737  -1.04994  -0.802519  -0.97451   -0.936023   -0.586572 
C  2.88626  -0.344211 -0.655823   0.0503916 -1.59633    -0.183441 
C -2.13189   0.874524  0.719555   0.0248782  1.09387     0.577079 
C -3.215     1.62983   0.998776  -1.80827    0.869398    0.786982 
H -6.48808   2.68296   2.48307   -0.0625072 -0.158003   -0.402436 
H -6.0978    1.00506   2.28662   -0.028166  -0.324286   -0.0273513
H -7.48222   1.65626   1.42094   -0.460832  -0.00230044 -0.310206 
H -5.18491   3.7043   -0.876049  -0.462765  -0.996115    0.540213 
H -6.36831   3.86739   0.503026  -0.597933   0.911936   -0.588451 
H -4.68702   3.99545   0.769998   0.627175   0.40498     0.223708 
H -5.48226  -0.10647  -0.804524  -0.0842344 -0.0581854   0.255116 
H -3.59381  -1.56525  -1.09635    0.197109   0.29849     0.0188842
H -0.629189 -1.49025   0.880813   0.252069  -0.528146    0.291942 
H  0.552892  0.677292 -0.998479  -0.736961  -0.524867    0.208509 
H  0.641074 -2.9316   -0.538234   0.615874   0.261425    0.0633021
H  2.70181  -4.19694  -0.913705   0.283755  -0.0430267  -0.19678  
H  5.0032   -0.546609 -0.872491   0.43096    0.117414    0.0122081
H  2.91435   0.708927 -0.627754  -0.0672419  0.865317    0.165753 
H -1.17718   1.16343   1.16893   -0.405505   0.096406   -0.0552003
H -3.13702   2.42052   1.76421   -0.0996407 -0.182611   -0.698086 
36
Energy=-232.074707979 Properties=species:S:1:pos:R:3:forces:R:3
C  3.68874   2.66873  -0.497192   0.190197   -0.594478  -1.01503  
N  2.44153   3.28137  -0.199136   0.562834    0.669539   1.25085  
C  2.24685   4.6468   -0.556616   0.360814    0.471858  -1.08238  
C  1.32112   2.51633  -0.0960314 -2.30793    -1.03266   -0.933726 
C  0.934638  1.90711   1.07705   -0.866337    0.0882328  0.890095 
C -0.257056  1.17989   1.18626    0.553361    0.0341117  0.072069 
C -1.13262   1.06831   0.104918   2.06603    -2.84047    0.408862 
C -2.04033  -0.131368  0.0270302 -0.743732    0.865596   1.04109  
C -2.05268  -1.45224   0.324722   2.07371     1.63979   -0.0941049
C -3.20522  -2.29695   0.323182  -0.566976   -0.334407   0.727525 
C -4.11141  -2.28331  -0.720403  -0.0561668  -0.295023  -0.532608 
C -5.12651  -3.22957  -0.743038   0.0813491   0.543855  -0.181407 
C -5.2949   -4.08448   0.330907  -0.124554    0.0853999  0.937442 
N -6.40403  -5.00497   0.317974  -0.254521    0.0210972  0.241642 
O -7.05779  -5.12561   1.34555    0.528984   -0.0390662 -0.61436  
O -6.62512  -5.57811  -0.731207  -0.094546    0.0874928  0.243783 
C -4.48164  -4.0017    1.48421    0.191231    0.390173  -1.33082  
C -3.39561  -3.14539   1.441     -0.96319    -0.16047   -1.19714  
C -0.724528  1.66923  -1.08121   -1.34078    -0.329977  -0.89451  
C  0.437757  2.34343  -1.20814    1.64799     0.730123   0.0330271
H  4.00411   2.83194  -1.55519   -0.0542255   0.167709   0.308987 
H  3.5693    1.59229  -0.423606  -0.00907434 -0.195772   0.257876 
H  4.49574   2.97149   0.150511   0.261627    0.280553   0.334416 
H  1.90728   5.41185   0.176566   0.460992   -0.957649   0.158735 
H  3.21259   4.86331  -0.974149   0.502567    1.17973    0.0100388
H  1.56277   4.73596  -1.39398   -0.52125     0.0694955 -0.322304 
H  1.50439   2.05586   1.98352    0.261653   -0.115271  -0.133051 
H -0.449981  0.663389  2.12817   -0.112182    0.153053  -0.363102 
H -2.96447   0.398267 -0.0498007 -1.44348    -0.606018  -0.593181 
H -1.14714  -2.0398    0.567013  -0.181563    0.784272  -0.0959389
H -3.93998  -1.62293  -1.58142   -0.194332   -0.303545   0.557516 
H -5.80323  -3.20944  -1.58279   -0.112558   -0.371968   0.0460023
H -4.63785  -4.64964   2.31474   -0.205488   -0.263985   0.298793 
H -2.70533  -3.14666   2.23736    0.590874    0.15952    0.64437  
H -1.35216   1.55981  -1.97059    0.131929   -0.132311   0.246071 
H  0.780055  2.64157  -2.21368   -0.313248    0.151473   0.67448  
36
Energy=-232.56556696 Properties=species:S:1:pos:R:3:forces:R:3
C -6.73172  -1.72436  -0.390532   0.255692  -0.906006   -0.932791  
N -5.89273  -1.21481   0.63715   -2.18854   -0.00674621 -0.330241  
C -6.23791  -1.60683   1.96103    0.0483691  0.0421288   1.04057   
C -4.58921  -0.933143  0.367439   2.45111   -0.826264    0.21327   
C -4.17185   0.28199  -0.128437   0.57636    0.757618   -0.0337967 
C -2.81987   0.581985 -0.335974   0.152318   0.0840148  -0.164033  
C -1.82158  -0.338527 -0.0128261 -0.372219  -0.512299    0.264579  
C -0.380318 -0.27407  -0.119208   0.249876   2.75134    -0.0393632 
C  0.276122  0.903041  0.0110881 -1.72991   -0.404145   -0.293839  
C  1.65267   1.11431  -0.319615   1.53436   -0.217201    1.13585   
C  2.09274   1.33178  -1.6117    -0.27959    0.472973   -0.127461  
C  3.41066   1.71468  -1.81861   -0.226529  -0.3319     -0.150187  
C  4.29262   1.74999  -0.753961  -0.189786  -0.503545    0.530468  
N  5.67202   2.07319  -1.01922    0.649819   0.540736    0.110457  
O  5.97633   3.25254  -1.13925   -0.307117  -0.960905   -0.00394109
O  6.44245   1.13487  -1.0837    -0.171554   0.369195    0.0138444 
C  3.90287   1.36729   0.549876  -0.472584   0.591393   -1.21734   
C  2.56015   1.11373   0.767628   0.606503   0.333054   -1.54913   
C -2.25322  -1.57023   0.467963   0.586428  -0.923483    0.125709  
C -3.55477  -1.88329   0.639772  -1.73328   -0.488315   -0.236367  
H -6.89959  -2.82405  -0.30146   -0.0543947  0.363552    0.209653  
H -6.2171   -1.61502  -1.34007   -0.010482   0.239392   -0.299018  
H -7.69083  -1.23676  -0.459666  -0.39801    0.264337    0.158688  
H -6.98926  -2.4095    2.13233    0.732568   0.222035   -0.698516  
H -5.28777  -1.81541   2.41666    0.267999  -0.686404    0.833716  
H -6.61612  -0.746586  2.50328   -0.397138   0.459544    0.199113  
H -4.88221   1.08169  -0.284298  -0.136693  -0.17313    -0.225509  
H -2.58002   1.53773  -0.805238   0.0778038 -0.264424    0.299042  
H  0.177132 -1.17215  -0.271361   0.0680162 -0.28903    -0.245029  
H -0.207659  1.8502    0.315694  -0.172992  -0.760168   -0.279734  
H  1.37027   1.33572  -2.43926    0.453739  -0.128296    0.442759  
H  3.718     1.90121  -2.83561    0.259657   0.20112     0.085385  
H  4.59843   1.37519   1.35619    0.373635  -0.0221593   0.256982  
H  2.22034   0.940286  1.75003   -0.386838  -0.25581     0.735752  
H -1.50877  -2.34299   0.68128   -0.174832   0.263996   -0.0669351 
H -3.833    -2.92895   0.855092   0.0582363  0.703796    0.237406  
36
Energy=-231.88032415 Properties=species:S:1:pos:R:3:forces:R:3
C  1.85545  -1.05948    4.48114    0.594972    0.248903    1.56859  
N  2.38603  -0.433153   3.3193     0.00102215  0.510965    2.22314  
C  3.76139  -0.653187   3.02896    0.812538   -0.0805436  -0.732633 
C  1.52867  -0.20205    2.28838   -0.679534   -0.604101   -2.52746  
C  0.772941  0.944555   2.18446   -0.00395355  1.05455    -0.628673 
C -0.053143  1.20005    1.08299    0.0292619  -0.0399097   0.522849 
C -0.120851  0.306518   0.0127704 -2.94704    -0.531715    2.29871  
C -1.3995    0.223481  -0.807027   0.736564    1.3669     -0.730165 
C -2.7488    0.223596  -0.693586   0.985612   -0.82201     1.99902  
C -3.76897   0.211932  -1.70795    1.31663    -0.00244486 -1.39371  
C -4.96835   0.851122  -1.45627   -0.358858    0.598488   -0.0539327
C -5.82645   1.11375   -2.51506   -0.0273305  -0.32142     0.882507 
C -5.5342    0.625542  -3.77554    0.163301   -0.74021    -0.521464 
N -6.4812    0.849504  -4.83889    0.23104    -0.242185   -0.157555 
O -6.15285   0.538742  -5.9762    -0.2488      0.237805    0.641616 
O -7.55851   1.31138   -4.51606    0.0567248   0.0206443  -0.344483 
C -4.39527  -0.175663  -4.01899   -0.192467    0.960212    0.961237 
C -3.4833   -0.321019  -2.98857   -1.32721     0.715822    0.0860173
C  0.629708 -0.858011   0.135613  -0.340296   -0.682063   -1.45187  
C  1.40274  -1.13118    1.2077     0.862323   -0.188206    1.5237   
H  1.73156  -0.346963   5.33109   -0.214247   -0.0944579  -0.398532 
H  2.6187   -1.74912    4.82792   -0.0438904  -0.468059    0.222459 
H  0.932658 -1.60209    4.35283   -0.346768   -0.0513092  -0.323762 
H  4.43567  -1.0664     3.81175   -1.07728     0.0369043  -0.353689 
H  3.72915  -1.25572    2.14027    0.951135   -0.894934   -0.517106 
H  4.23094   0.272338   2.71267    0.104708    0.56578     0.0630542
H  0.87153   1.73234    2.91801   -0.0754343  -0.197125    0.223498 
H -0.677819  2.09441    1.11582    0.173754   -0.320371   -0.180064 
H -0.950364  0.508556  -1.73302   -0.642029   -0.338775   -1.6311   
H -3.2888    0.0866207  0.262228   0.975082    0.168584    0.0628886
H -5.16591   1.26401   -0.457601   0.0211743  -0.283589   -0.554259 
H -6.74341   1.63586   -2.29116   -0.0335533   0.116736   -0.371548 
H -4.19499  -0.566142  -4.98925   -0.0781486  -0.136748   -0.42749  
H -2.57017  -0.813757  -3.17315    0.725943   -0.468308    0.0178376
H  0.563793 -1.61318   -0.653224  -0.153634    0.191556    0.193635 
H  1.82923  -2.14243    1.32014    0.0486868   0.714636   -0.191261 
36
Energy=-232.165337974 Properties=species:S:1:pos:R:3:forces:R:3
C -6.54485   1.29369  -0.882779  -1.63663      0.220646  -0.183118 
N -6.05562   0.494635  0.187426  -0.889952     2.53658    0.845741 
C -6.94545  -0.45009   0.770396  -0.196758    -1.00719    0.171774 
C -4.71811   0.248637  0.229906   1.86675     -1.82715   -0.267159 
C -3.81929   1.09451   0.840858   0.770905     0.192596   0.91282  
C -2.45486   0.794642  0.937403  -0.61216      0.464719  -0.174579 
C -1.94617  -0.406807  0.441313   0.290902     2.51291   -1.18986  
C -0.506382 -0.499454  0.164001   0.802578    -0.0500768  1.55569  
C  0.484511  0.399551 -0.0443261 -2.26163      1.22962   -0.340143 
C  1.90484   0.237047 -0.122559   0.674137    -0.837377  -0.495755 
C  2.51564  -0.377956  0.954067   0.325753    -0.831777   0.044623 
C  3.84968  -0.7468    0.850886  -0.161754     0.253732   0.411751 
C  4.57967  -0.38475  -0.266527  -0.118889     0.909761  -0.366686 
N  5.98356  -0.707924 -0.313993   0.68764      0.0732428  0.129235 
O  6.783     0.197641 -0.117209  -0.646302    -0.656825  -0.279983 
O  6.27081  -1.87062  -0.523234  -0.000360487  0.391489   0.106885 
C  4.01703   0.392092 -1.30494   -0.452406    -0.903399   1.08896  
C  2.65704   0.641604 -1.25223    0.380279    -0.559771   1.29626  
C -2.8573   -1.24541  -0.192035   1.08069     -1.25652   -0.322058 
C -4.16819  -0.95157  -0.321561  -1.61577      0.65375   -0.211164 
H -7.41272   1.92044  -0.56744    0.560608    -0.123547   0.0892482
H -6.96642   0.615155 -1.61782   -0.147934    -0.171607  -0.810452 
H -5.82462   1.92903  -1.3727     0.417254     0.0114334  0.230963 
H -8.02576  -0.204662  0.874542   0.930379     0.292241  -0.629454 
H -6.76866  -1.33017   0.180429  -0.957248    -1.23874   -0.304105 
H -6.62103  -0.722941  1.7691     0.244182     0.252151   0.390593 
H -4.1648    1.98192   1.35228   -0.147063     0.112422  -0.259116 
H -1.79917   1.55411   1.3669    -0.109252    -0.413426  -0.0746257
H -0.260261 -1.48594   0.490678   0.994334    -0.866972  -0.534756 
H  0.312654  1.4751   -0.238222  -0.869066    -0.55251   -0.084975 
H  1.91166  -0.690647  1.81677    0.41677      0.280305  -0.45148  
H  4.29177  -1.24713   1.69809    0.277676    -0.153078  -0.179807 
H  4.59723   0.685307 -2.14838    0.305619     0.118052  -0.278239 
H  2.18745   1.11659  -2.06743   -0.50024      0.455382  -0.593427 
H -2.49353  -2.17202  -0.645846   0.0392119    0.284888   0.0685926
H -4.79608  -1.57204  -0.983334   0.257737     0.204041   0.687807 
36
Energy=-232.179690863 Properties=species:S:1:pos:R:3:forces:R:3
C  0.597047 -0.35083   -5.57689   0.910081  -0.623188    0.469285  
N -0.624239 -0.178652  -4.87101   0.0573273  1.98684    -1.71039   
C -1.79708  -0.662128  -5.51581  -0.73231   -0.949749    0.126033  
C -0.617281 -0.0993745 -3.51273  -0.379766  -1.13381     2.29673   
C -0.443658  1.08501   -2.83176  -0.213542   0.513662    0.701316  
C -0.5079    1.16248   -1.43506   0.0446758  0.00900575  0.69933   
C -0.788047  0.0327018 -0.664686 -0.329083  -1.27603    -0.0834954 
C -0.979587 -0.341551   0.761515 -0.810954   3.13177     0.532479  
C -1.8392    0.340128   1.55516   0.577584   0.535906   -1.73013   
C -1.7731    0.392207   2.98622  -0.788174  -1.79741     1.09731   
C -1.30239   1.48668    3.68692  -0.455465   0.541513   -0.154576  
C -1.48392   1.53462    5.06209   0.62056   -0.00249336 -0.390001  
C -2.01306   0.442427   5.72519   0.383589  -0.788114   -0.0508402 
N -2.10963   0.485792   7.16266   0.129466   0.244854    0.331251  
O -1.14575   0.911109   7.78549  -0.698754  -0.235035   -0.444662  
O -3.1579    0.112111   7.65221   0.33563   -0.0538815   0.0156091 
C -2.34466  -0.752644   5.04681  -0.0909796  1.40194    -0.226884  
C -2.28148  -0.742239   3.66461   0.629886   1.22603     1.05132   
C -0.941588 -1.16251   -1.35927   0.0351421 -0.997293    0.0158095 
C -0.847798 -1.25578   -2.70242   0.608565  -0.147088   -1.92997   
H  0.907132 -1.41985   -5.65749  -0.302202   0.114148   -0.162467  
H  1.39269   0.108778  -4.99886   0.145815   0.299208    0.0457575 
H  0.5954    0.0799457 -6.56525  -0.249525   0.161749   -0.313761  
H -2.1366   -0.213049  -6.47561   0.918903  -0.0635589   0.515761  
H -1.57998  -1.71113   -5.59537  -0.574306  -1.13839    -1.07433   
H -2.6604   -0.612399  -4.86059  -0.0866717  0.33151     0.326265  
H -0.34496   2.0163    -3.37157   0.264679  -0.100132   -0.0937146 
H -0.281222  2.12386   -0.970776 -0.263554  -0.296977   -0.00256607
H -0.347961 -1.08798    1.19086   0.414384  -0.102003    0.0582151 
H -2.62593   1.01865    1.1749    0.859844  -0.177734   -0.28354   
H -0.919606  2.35931    3.14025  -0.127925  -0.521453    0.331739  
H -1.12812   2.41259    5.57795  -0.195337  -0.0715979   0.293755  
H -2.72808  -1.59529    5.57305  -0.115781  -0.292895    0.343615  
H -2.63255  -1.57703    3.12558  -0.148141  -0.653107   -0.547646  
H -1.10646  -2.08383   -0.792815  0.0248231  0.284157   -0.163396  
H -0.804859 -2.25366   -3.17101  -0.398487   0.63964     0.110787  
36
Energy=-232.414536872 Properties=species:S:1:pos:R:3:forces:R:3
C -4.49542   2.30357   -3.91157     0.736088     1.03404    -0.315204 
N -4.86106   1.95277   -2.58313     0.601013     0.00929209  0.701976 
C -6.2125    1.59672   -2.29823    -1.11409     -0.0843419  -1.06883  
C -3.93362   1.3543    -1.78756     1.30085     -2.30944     1.04664  
C -3.06404   2.06135   -0.987226    0.392448     0.28433     1.09238  
C -2.16167   1.43095   -0.121641   -0.216305     0.54592    -0.55144  
C -2.12804   0.0402571 -0.00678403  1.74632      1.51161    -1.15949  
C -0.946251 -0.589669   0.578189   -0.400782     0.345617    1.28344  
C  0.3134   -0.157433   0.822997   -0.845287     1.2481     -0.978458 
C  1.31363  -0.819876   1.59779     0.213285     0.248362    0.396056 
C  1.22214  -2.17959    1.82851     0.38101     -0.712095   -0.219653 
C  2.27468  -2.82771    2.45974    -0.674502     0.00310526  0.133146 
C  3.33489  -2.09366    2.95943    -0.100787     0.728613    0.251327 
N  4.37205  -2.79069    3.6778      0.791606    -0.0568817   0.100382 
O  5.47106  -2.89525    3.14947    -0.865085     0.120321    0.40432  
O  4.07614  -3.20754    4.7809      0.156652    -0.0252307  -0.374494 
C  3.36632  -0.682458   2.8827     -0.488622    -1.13147    -0.859281 
C  2.37897  -0.0600954  2.13946    -0.097959    -1.52607     0.146181 
C -2.99522  -0.666134  -0.833567    0.324018    -1.54107     0.578602 
C -3.84511  -0.0708061 -1.6966     -0.818134     0.907597   -1.1563   
H -3.39485   2.3045    -4.09649    -0.723216    -0.378168    0.49863  
H -4.78299   3.34203   -4.04314    -0.288369     0.437082   -0.425882 
H -4.9704    1.71403   -4.67919    -0.256329    -0.474346   -0.314206 
H -6.52735   1.01871   -1.40105     1.07136      0.747962   -0.377748 
H -6.67766   2.56292   -2.3611     -1.12211      0.461234    0.557772 
H -6.61388   1.0466    -3.14285    -0.376448    -0.569942   -0.430504 
H -3.12163   3.13958   -0.936932    0.0429799    0.0286694  -0.315916 
H -1.45421   2.06219    0.418948   -0.276197    -0.355192   -0.0225336
H -1.32883  -1.42662    1.12003     0.474791    -1.06788     0.231047 
H  0.733799  0.782755   0.418955   -0.82079     -0.376202   -0.074435 
H  0.391534 -2.75096    1.39207     0.527701     0.297038    0.370313 
H  2.18507  -3.89298    2.60358     0.356842    -0.0597526   0.0404312
H  4.17691  -0.127443   3.29367     0.34199      0.149027    0.231701 
H  2.44007   0.977687   1.9664     -0.100997     0.88006    -0.0959073
H -2.96406  -1.75961   -0.818611    0.127533     0.257206    0.0227351
H -4.37456  -0.687646  -2.44249    -0.000480498  0.422893    0.6532   
36
Energy=-230.639432389 Properties=species:S:1:pos:R:3:forces:R:3
C -6.22792   2.22868    0.670081  -0.527743   0.870398   -1.00224   
N -5.96536   0.83464    0.763329  -1.74239    1.01172     0.460703  
C -6.95798  -0.0385909  0.235831  -0.412385  -0.833611   -0.0670482 
C -4.67382   0.406685   0.767495   1.92225   -1.05958    -1.23753   
C -3.91673   0.31915    1.91458    0.420637  -0.920211    0.68253   
C -2.61164  -0.188444   1.91389    0.46982    0.176929    0.0941771 
C -2.02653  -0.665269   0.73974    1.6874     3.96701    -2.1084    
C -0.495115 -0.447086   0.24639   -0.236359  -1.43901     2.07855   
C  0.460819  0.226597  -0.436122  -3.51243    0.65648    -0.251277  
C  1.83505  -0.0826621 -0.71682    0.661408  -1.64196     0.338925  
C  2.79194   0.623468  -0.0124165  0.392835  -0.0964481   0.501321  
C  4.10809   0.183684  -0.0383622 -0.219098   0.573667   -0.0546817 
C  4.46635  -0.868451  -0.861307  -0.177221  -0.194947   -0.975051  
N  5.85326  -1.2549    -0.930407   0.327189   0.00685872 -0.257046  
O  6.3739   -1.31569   -2.03635   -0.431736  -0.113837    0.740825  
O  6.41417  -1.46807    0.126993  -0.0109066  0.0952836  -0.298867  
C  3.53323  -1.49585   -1.71805    0.0134781  0.866226    1.14209   
C  2.20334  -1.13654   -1.58821    0.793016   0.83296     0.884148  
C -2.79061  -0.554049  -0.417139   0.0507786 -0.576071   -1.12532   
C -4.03635  -0.0350231 -0.434814  -1.6577     0.664746    0.00195829
H -7.18806   2.43402    0.139605   0.447223  -0.318885    0.559241  
H -5.47461   2.67474    0.0282343  0.40068    0.481929   -0.102566  
H -6.23709   2.75678    1.61      -0.0208613  0.081639    0.518096  
H -7.70517   0.332424  -0.500521   0.927454   0.14692     0.169302  
H -6.39036  -0.875779  -0.125817  -0.183852  -0.662952   -0.768427  
H -7.54519  -0.44179    1.05419   -0.452382  -0.0553278   0.463693  
H -4.35115   0.556609   2.87547   -0.0313666  0.257573   -0.0927295 
H -2.05346  -0.150099   2.85099   -0.04781   -0.0542167  -0.332033  
H -0.212343 -1.24813    0.893549   1.93587   -0.956565   -0.0990954 
H  0.273852  1.15503   -1.00796   -0.788029  -0.274083    0.339373  
H  2.48329   1.43214    0.664067   0.228878  -0.401172   -0.450885  
H  4.82754   0.740707   0.541002   0.2455    -0.291447    0.0341841 
H  3.8276   -2.28867   -2.3652     0.231867  -0.263752   -0.26195   
H  1.47025  -1.66706   -2.12841   -0.71202   -0.32697    -0.416888  
H -2.35162  -0.862988  -1.37041   -0.0194061  0.188869    0.289546  
H -4.51427   0.184568  -1.40462    0.0274164 -0.398146    0.603378  
36
Energy=-230.890383585 Properties=species:S:1:pos:R:3:forces:R:3
C  0.78486   4.15698  -3.60539   -0.877144   -0.0655446 -1.01558  
N  0.329867  4.09561  -2.26026    0.988967    0.859737   0.737084 
C -0.477427  5.15012  -1.74286   -0.796694    0.678631  -0.737562 
C  0.18367   2.88427  -1.65817   -1.46837    -2.16032    0.844477 
C  1.21376   2.24034  -1.00939    0.12467    -0.463618   0.80149  
C  1.03182   1.02682  -0.334726  -0.164694   -1.22408    0.284149 
C -0.226346  0.426801 -0.261485  -3.06714    -1.10138   -0.520063 
C -1.16243  -0.861363  0.0054436  3.71031     0.267419   2.06955  
C -2.0921   -1.10593   0.959055   0.131821    1.55398    0.736179 
C -2.3421   -2.31007   1.7061     0.632082   -0.764027  -1.96823  
C -3.53634  -2.46227   2.38512   -0.820766   -0.346763   0.0505028
C -3.89977  -3.72449   2.83351    0.0305883   1.05575    0.363223 
C -3.01494  -4.78016   2.7101     0.648551   -0.306875   0.464355 
N -3.38587  -6.05798   3.26425   -0.252805    0.222533  -0.136995 
O -4.38884  -6.10818   3.96382    0.572844   -0.0847172 -0.365148 
O -2.677    -7.00307   2.97707   -0.145501   -0.0956898  0.215129 
C -1.7198   -4.60803   2.17034   -1.09963     0.767861  -0.255159 
C -1.41837  -3.37924   1.61016   -1.18488    -0.520323   0.80142  
C -1.25617   1.07342  -0.936689  -0.990487    0.758687  -0.467034 
C -1.08568   2.2253   -1.61908    0.433833    1.56075   -1.46849  
H  0.078689  4.71737  -4.26321    0.323078   -0.0670701  0.375727 
H  0.781937  3.15198  -4.01573    0.220008   -0.27673   -0.0565189
H  1.77067   4.57638  -3.72665    0.470846    0.295417   0.0956272
H -0.385178  5.52521  -0.699322   0.737206   -0.604509  -0.684453 
H -0.277576  5.90481  -2.48067   -0.0240139   1.21934    0.276104 
H -1.53043   4.92049  -1.86759   -0.708325   -0.162695   0.135027 
H  2.18365   2.70975  -0.923486   0.00873512 -0.0604911 -0.258765 
H  1.91588   0.544289  0.0857341 -0.335258    0.1034     0.0638977
H -0.696428 -1.68098  -0.496077   0.123758   -0.763306  -0.11887  
H -2.72532  -0.324512  1.41988    0.847759    0.279246  -0.483677 
H -4.24182  -1.62198   2.44046    0.373717   -0.486853   0.0644698
H -4.84872  -3.81621   3.3381    -0.013316   -0.392611  -0.0759475
H -1.03898  -5.42416   2.10384    0.186991   -0.400707   0.0832754
H -0.506002 -3.25565   1.09733    0.739349    0.225952  -0.309307 
H -2.24726   0.610481 -0.95406    0.233018    0.408652  -0.127289 
H -1.8966    2.58864  -2.27297    0.410887    0.090958   0.587406 
36
Energy=-233.228181871 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75336   1.06881   -0.892824   -0.679956   -0.464565  -0.607172  
N  6.06321   0.0127722 -0.182998    0.332707    0.950096  -0.0887038 
C  6.81784  -1.0987     0.32332    -0.653746   -0.773198  -0.558385  
C  4.68329  -0.0144652 -0.161579   -0.483805    0.124647   1.06333   
C  3.94057   1.0182     0.473035    1.02211     0.116156   0.178355  
C  2.58848   0.899785   0.630197   -0.17812    -0.167991   0.0942086 
C  1.8821   -0.224856   0.211271    1.2937     -0.432021  -0.728078  
C  0.493855 -0.405978   0.218214   -1.1308     -0.702124  -0.00138978
C -0.459114  0.490316   0.481915    0.32452     2.3493    -0.0955511 
C -1.86984   0.367207   0.357356   -1.04223    -0.236885   0.364221  
C -2.5233   -0.877767   0.569354    0.512859    1.17927   -0.574306  
C -3.86111  -1.00435    0.341148    0.106598   -0.0171969 -0.155509  
C -4.60819   0.13127    0.00934056  0.57519    -1.00906    0.380973  
N -5.96935  -0.117224  -0.24734     0.0978098   1.33723   -0.496559  
O -6.36704  -1.23485   -0.412131   -0.219266   -1.29969    0.0976143 
O -6.65911   0.866519  -0.379086   -0.910505    0.853678   0.0160338 
C -4.02542   1.39887   -0.0399252  -0.707815    0.0140562 -0.28986   
C -2.66887   1.51193    0.0940836   0.535346    0.0177813  0.449493  
C  2.63413  -1.24442   -0.407654   -1.22524    -0.232064   0.124316  
C  3.96699  -1.16712   -0.550183    1.55315     0.715126  -0.626196  
H  6.87584   0.721034  -1.91031     0.545946   -0.275804  -0.69005   
H  7.71464   1.32659   -0.502261    0.400898    0.048167   0.541724  
H  6.15151   1.95053   -1.04334    -0.354624    0.372195   0.61856   
H  6.1885   -1.98053    0.174932    0.361478   -0.291222  -0.142155  
H  7.80184  -1.2629    -0.131759   -0.386005    0.30826   -0.0527434 
H  6.90569  -1.02521    1.38959     0.437936    0.287091   0.790543  
H  4.44948   1.87736    0.965133   -0.267217   -0.698712  -0.767122  
H  2.04263   1.6401     1.15927    -0.238089    0.643306   0.31177   
H  0.17071  -1.38008   -0.12254    -0.0715184  -0.230638   0.154193  
H -0.148575  1.55735    0.608936   -0.0975591  -0.87961    0.148993  
H -1.94076  -1.71209    0.860861    0.407173   -0.570308   0.156806  
H -4.30868  -1.99142    0.367579   -0.202397    0.295285   0.123087  
H -4.65375   2.27098   -0.243736    0.219085   -0.413344   0.0938549 
H -2.24521   2.5242     0.0648407   0.0806843  -0.661021  -0.107826  
H  2.11403  -2.11537   -0.790348    0.00721584  0.035446   0.058667  
H  4.49812  -1.89517   -1.14429     0.0344916  -0.291629   0.214864  
36
Energy=-229.650155784 Properties=species:S:1:pos:R:3:forces:R:3
C  5.02094   0.73353    4.42263   0.362811  -0.660044  -0.947654   
N  4.16005  -0.278115   3.84732  -1.34764    0.607643  -0.162025   
C  4.32072  -1.68724    4.08979   1.29806    0.533957   1.046      
C  3.24493   0.0811429  2.87836  -1.36879    0.185392  -0.0114585  
C  2.17257   0.965468   3.1763    0.591636  -0.590043   0.715474   
C  1.18381   1.18548    2.25933  -1.066      0.233856  -1.47129    
C  1.15732   0.550084   1.02044   3.07      -2.95291   -4.06206    
C  0.828394  0.525876  -0.567187 -4.70986    3.38047    3.09504    
C  0.619142 -0.216188  -1.65649   1.71262   -2.13663    2.47858    
C -0.404588 -0.140082  -2.64246  -1.2622     0.855551  -2.00425    
C -0.151211  0.59222   -3.83471  -0.569117  -0.670388   1.50519    
C -1.1478    0.807002  -4.73942  -0.408361  -0.0434018 -0.265818   
C -2.39299   0.200271  -4.54135   1.07124   -0.232601   0.0438598  
N -3.37941   0.495785  -5.50108  -0.761928   0.540841   0.461726   
O -3.07808   0.60887   -6.65469   0.571025  -0.114395  -1.03895    
O -4.48267   0.735145  -5.06933  -0.873239  -0.202055   0.312074   
C -2.62118  -0.663017  -3.46825  -0.659907   0.43408   -0.549675   
C -1.6545   -0.802242  -2.51059   1.10383   -0.208293   0.548049   
C  2.2226   -0.331193   0.743603  0.532089  -0.659106   0.692042   
C  3.19227  -0.587534   1.63627   1.93536    0.184625   1.46098    
H  5.98457   0.612874   3.94506   0.911835  -0.201659   0.0454855  
H  5.15356   0.663556   5.4812   -0.185482  -0.151955   0.708076   
H  4.76803   1.74089    4.13356  -0.834463   0.149366   0.0635226  
H  4.74434  -1.7095     5.09764  -0.233058  -0.43822    0.289747   
H  3.44681  -2.34753    4.03874   0.022961   0.787994  -0.158807   
H  5.11225  -2.06488    3.47261   0.437212  -0.68647   -0.727952   
H  2.04384   1.39511    4.19519   0.400357  -0.276174  -0.967455   
H  0.350762  1.79548    2.50402  -0.520385   0.673293   0.308404   
H  0.171551  1.37148   -0.415762 -0.68613    0.995185  -1.79481    
H  1.12522  -1.21213   -1.71229  -0.103594   0.467792  -0.000383707
H  0.812325  1.00574   -3.97971   0.620024   0.388432  -0.0166532  
H -0.972023  1.48768   -5.56472  -0.214735  -0.284206  -0.0735014  
H -3.58886  -1.16575   -3.38016   0.419239   0.220288  -0.062414   
H -1.86066  -1.49973   -1.68837   0.345337   0.563331  -0.199257   
H  2.26334  -0.809072  -0.228762  0.418536  -0.300539   0.621847   
H  4.06309  -1.15816    1.35134  -0.0192831 -0.393012   0.118314   
36
Energy=-231.1395696 Properties=species:S:1:pos:R:3:forces:R:3
C  2.58971    3.43907  -4.42314   0.542768  -0.73627     0.861165 
N  1.95176    3.66399  -3.14334  -0.137932   0.0377444  -0.575205 
C  1.96991    4.97624  -2.55902  -0.514348  -0.312148    0.315735 
C  1.5342     2.59433  -2.37726  -1.2008    -0.426466    0.18229  
C  0.501221   1.72892  -2.82976  -0.0117851  1.27414    -0.39343  
C -0.0147384  0.775558 -1.99805  -0.291209  -0.743524    0.857228 
C  0.413658   0.619166 -0.682258  4.95638   -1.0647      0.594833 
C  0.681175  -0.606653  0.236977 -4.22206    0.73836    -0.55     
C  1.45723   -1.50536   0.846161  1.87724    2.32546    -1.20951  
C  1.06011   -2.42179   1.85991  -0.657428  -1.41841     0.785418 
C -0.0417119 -2.20069   2.73113   1.39793   -0.263835   -0.975653 
C -0.282666  -3.04897   3.77046   0.199987  -0.266099    0.438013 
C  0.493836  -4.20543   3.90279   0.185561   0.334817   -0.783305 
N  0.256726  -5.01416   5.03197  -0.886216   0.48903     0.521546 
O  0.0309434 -6.18524   4.92237   0.342572  -1.17301    -0.474038 
O  0.152359  -4.40519   6.07079   0.161238   0.349134    0.85935  
C  1.47274   -4.5379    2.96466  -0.173745  -0.465777    0.646418 
C  1.77912   -3.64129   1.97816  -0.0807759  0.528926   -0.610103 
C  1.4319     1.49119  -0.245359 -0.363983  -0.082213    0.53075  
C  1.93757    2.45494  -1.03168   0.783248   1.23352    -1.49886  
H  3.61463    3.16462  -4.20997   0.942283   0.192136   -0.0921765
H  2.59187    4.27606  -5.08835  -0.330166   0.558304   -0.145817 
H  2.23468    2.5525   -4.9234   -0.792091  -0.133392   -0.156757 
H  1.09258    5.02753  -1.90835   0.217113   0.0334484   0.367292 
H  2.86495    5.27648  -2.00128   0.0566685 -0.170304   -0.135004 
H  1.75474    5.68679  -3.33289   0.259599   0.49804    -0.558071 
H  0.0047472  1.88665  -3.81361   0.752251  -0.159506    0.755129 
H -0.828216   0.171492 -2.31317  -0.429412  -0.611268   -0.493667 
H -0.359301  -0.577556  0.530193 -0.803667  -1.55237     0.981869 
H  2.56474   -1.39922   0.730973 -0.803811  -0.557745   -0.378299 
H -0.639047  -1.33943   2.58335  -0.340778   0.626251   -0.0216977
H -1.03462   -2.78215   4.50442   0.0654663 -0.32625    -0.0622435
H  2.01808   -5.48057   3.06902  -0.262244   0.379639   -0.0319776
H  2.54315   -3.94047   1.24892  -0.305034   0.53122     0.335987 
H  1.8258     1.3702    0.7575    0.00666    0.00541209 -0.0863759
H  2.80463    3.01768  -0.720796 -0.139484   0.327701    0.199162 
36
Energy=-229.691148582 Properties=species:S:1:pos:R:3:forces:R:3
C  7.08083  -0.422123   0.213244 -1.16066   -0.378608   0.285204 
N  6.02668   0.448084  -0.264462 -0.718974   0.0438134 -0.0696184
C  6.26637   1.84232   -0.525819  1.25533   -0.187547  -0.289124 
C  4.70953   0.0351607 -0.261454 -0.675664  -0.491687  -0.932827 
C  4.27564  -1.03371   -1.09213   0.917668   0.567142  -0.10804  
C  2.9456   -1.32635   -1.20262  -1.74056   -0.26035    0.179233 
C  1.96106  -0.594126  -0.543972 -1.44458    3.75206    4.25394  
C  0.533948 -0.465774   0.214075  0.0545076 -4.68256   -5.18235  
C -0.462748  0.342561   0.580437  1.84331    2.24623   -0.849458 
C -1.86623   0.171184   0.389343 -1.37939   -0.829812   0.335015 
C -2.75779   0.808439   1.2954    0.851566  -0.860206  -1.07406  
C -4.08837   0.513232   1.27912  -0.459321  -0.310578  -0.0360616
C -4.58804  -0.334922   0.28472   0.926566   0.296936  -0.255799 
N -5.95716  -0.661501   0.345717 -0.540454   0.272044   0.96725  
O -6.72037  -0.275311  -0.492596 -0.326207   0.112201  -1.21424  
O -6.30224  -1.2147     1.36344  -0.188276  -0.56986    0.574732 
C -3.76517  -0.841787  -0.72267  -0.845488  -0.0547881  0.0889962
C -2.41665  -0.624217  -0.651095  0.961718   0.330856   0.0592952
C  2.40657   0.468698   0.268458  0.849042   0.752797  -0.11659  
C  3.70446   0.796168   0.373684  2.31861   -0.0467761  0.586437 
H  6.76037  -0.7886     1.17979   0.110021   0.0328233  0.832726 
H  8.0489    0.0190364  0.319398  0.274702   0.522475  -0.256661 
H  7.13703  -1.33914   -0.350888  0.240183  -0.177053  -0.831664 
H  6.92199   1.82831   -1.40085  -0.0769064  0.481228  -0.473076 
H  5.42042   2.51645   -0.705379  0.0758538 -0.789957   0.163099 
H  6.89259   2.22673    0.255283  0.183445   0.683279   0.769802 
H  4.9848   -1.56884   -1.76297  -0.502633   0.422854   0.862406 
H  2.61588  -2.08223   -1.87035  -0.0726101 -0.75862   -0.470464 
H  0.26019  -1.43368   -0.182941 -1.7029    -0.90313    0.882593 
H -0.217334  1.41695    0.771701 -0.140771  -0.680364   0.309323 
H -2.35883   1.47829    2.01132   0.273784   0.377229   0.567013 
H -4.72274   0.897788   2.0697   -0.125265  -0.0489263 -0.291807 
H -4.20363  -1.45276   -1.51726   0.179702   0.287431   0.325736 
H -1.80067  -1.02425   -1.46692  -0.0331171  0.18186    0.687872 
H  1.67433   1.03285    0.835096  0.747347   0.302555  -0.137873 
H  4.02929   1.52308    1.10252   0.0704168  0.365008  -0.140961 
36
Energy=-232.278952877 Properties=species:S:1:pos:R:3:forces:R:3
C -4.23051    1.03386    1.45498    0.296084  -0.991227   0.213848 
N -3.68074    0.191316   0.414096   0.606453   0.717557  -0.422843 
C -4.47167   -0.781863  -0.289387  -0.814819  -0.13067    1.62957  
C -2.32147    0.210925   0.174501   0.748285   0.631758  -1.2122   
C -1.67862    1.38699   -0.299193  -1.22406   -0.0665051 -0.27216  
C -0.368879   1.34976   -0.686543   0.455024  -0.213476  -0.0570572
C  0.384889   0.179008  -0.664853  -0.286846   0.101722   3.0678   
C  1.83939    0.0900694 -0.505182   0.319555  -0.352574  -2.56838  
C  2.87161    0.472781   0.249194  -1.69673    0.50905    2.10991  
C  4.25938    0.222831   0.0690885  1.30708   -0.0669527 -0.397215 
C  4.82577    0.106594  -1.22999   -0.566731  -0.230871   1.42613  
C  6.1349    -0.239694  -1.38524    0.1794    -0.0639843  0.0467015
C  6.9475    -0.365029  -0.253063  -0.582525   0.568516  -0.591947 
N  8.27672   -0.756539  -0.499965  -0.0515189 -0.772009   0.703737 
O  8.78809   -0.513029  -1.55524    0.352868   0.529766  -1.11612  
O  8.79731   -1.42973    0.358327   0.572166  -0.28189    0.856932 
C  6.46236   -0.0906108  1.02686    0.687586  -0.487104  -0.044183 
C  5.12824    0.162422   1.1914    -0.66582    0.467508  -0.085889 
C -0.269503  -0.980858  -0.201602   1.44933   -0.155929  -0.645353 
C -1.5629    -0.979467   0.158859  -1.70585    0.593093   0.845025 
H -4.43655    0.378705   2.29137   -0.60171   -0.417475   0.572694 
H -5.13196    1.54477    1.19156   -0.471898   0.356765  -0.427143 
H -3.51765    1.71441    1.89203    0.450522   0.421474  -0.575142 
H -5.22065   -1.0668     0.454627  -0.621889  -0.159823  -0.308566 
H -4.96777   -0.46698   -1.21516    0.287377   0.321071   0.169614 
H -3.91638   -1.68507   -0.450353   0.449999  -0.273344  -0.4503   
H -2.25106    2.32345   -0.485373   0.374081  -0.871854   0.511302 
H  0.0936061  2.21101   -1.09922    0.306431   0.752086  -0.0652782
H  2.06714   -0.476788  -1.39749    1.09214   -0.381092  -0.403543 
H  2.65138    0.850889   1.27859   -0.0271152  0.127281  -0.905158 
H  4.19793    0.247527  -2.07045   -0.453318   0.0160699 -0.561248 
H  6.50581   -0.464537  -2.37882    0.235459   0.168306   0.236319 
H  7.14362   -0.141191   1.88139   -0.250922   0.0263548 -0.401109 
H  4.78293    0.388382   2.20861   -0.136615  -0.227524  -0.614446 
H  0.296746  -1.90226   -0.124823   0.047534   0.0665936  0.0199356
H -2.00056   -1.84393    0.634542  -0.0590023 -0.230669  -0.284233 
36
Energy=-231.201836386 Properties=species:S:1:pos:R:3:forces:R:3
C  5.35694   3.75055  -1.13572    0.106711  -0.141169   1.99912  
N  5.39598   2.3734   -0.679822   0.142606   0.345634  -0.0488544
C  6.57302   1.56724  -0.856835   0.0610469  0.645606  -1.69006  
C  4.22874   1.74633  -0.292862  -0.638584  -0.48265    1.3979   
C  3.5498    2.13192   0.895047   1.38169    0.136077  -0.0841383
C  2.49036   1.40082   1.35323   -0.651947  -0.672945   0.130434 
C  2.04322   0.248393  0.711932  -1.30884    1.54354   -3.76906  
C  0.637407 -0.297311  0.554907   0.766759  -1.12709    2.74083  
C -0.565354 -0.268091 -0.0226244  2.79864    1.60066   -1.68516  
C -1.61964  -1.1933    0.231934  -1.86682   -1.27533    0.893444 
C -1.58127  -2.56208  -0.151312   0.0246705  2.03819    0.336633 
C -2.69537  -3.34057  -0.0484857 -0.774325  -0.162129   0.111913 
C -3.84562  -2.81214   0.547814   1.16368    0.611487   0.231528 
N -4.98249  -3.64258   0.586562  -0.617776  -0.746782  -0.832593 
O -5.1196   -4.44019   1.46942    0.0438055 -0.314244   1.02965  
O -5.70186  -3.58478  -0.382986  -0.471917   0.32111   -0.393146 
C -3.86126  -1.52516   1.08848   -0.801101  -0.692451  -0.137676 
C -2.77738  -0.712342  0.900121   1.00225    0.2216    -0.0905021
C  2.73282  -0.126324 -0.459462  -0.721095  -0.781456   0.482157 
C  3.79411   0.557123 -0.917033   1.28604    1.5111    -0.530952 
H  4.73031   4.24285  -0.403456  -0.666731   0.416503   0.0137797
H  4.97552   3.96564  -2.11106   -0.152413  -0.370125  -0.811568 
H  6.29947   4.24838  -0.974121   0.682925  -0.149405  -0.331729 
H  6.95341   1.8983   -1.8271     0.782176  -0.0684656 -0.0413221
H  7.36193   1.65015  -0.0998305 -0.397956   0.231163   0.12438  
H  6.31784   0.538656 -1.021     -0.145038  -0.590053   0.377668 
H  3.93701   2.95088   1.54211   -0.356213  -0.530946  -0.856401 
H  2.02314   1.65072   2.27258   -0.463402   0.468076   0.564058 
H  0.80417  -1.06003   1.30314   -1.26452   -0.986807   0.62253  
H -0.683242  0.34999  -0.947397  -0.231763  -0.0258153  1.00137  
H -0.685002 -2.94803  -0.561386   0.593958  -0.219521  -0.375677 
H -2.68462  -4.3349   -0.480358  -0.147523   0.0459174  0.276522 
H -4.76019  -1.16881   1.6002     0.391708  -0.155577  -0.194064 
H -2.81697   0.287889  1.35068    0.259381  -0.403745  -0.520614 
H  2.38529  -0.990832 -1.01387   -0.0516646  0.0564153  0.0168108
H  4.21784   0.329553 -1.88336    0.241573  -0.296373   0.0427762
36
Energy=-230.439925816 Properties=species:S:1:pos:R:3:forces:R:3
C  5.13065   -4.19426   1.32714   -0.665803   0.270362   0.855478 
N  4.85384   -2.79003   1.54436    0.450482  -0.28164   -1.46082  
C  5.59328   -2.03431   2.51678   -0.834619  -0.712268   1.05288  
C  3.77173   -2.21031   0.913214   0.0405603  0.985661  -1.0216   
C  3.71999   -2.10652  -0.503583   0.908585  -0.345102   0.724164 
C  2.72634   -1.38913  -1.10762   -1.5729     1.08602   -0.42442  
C  1.74652   -0.712811 -0.385232  -1.81347    1.66362    4.19448  
C  0.364437   0.054998 -0.186805   1.53807   -1.44803   -6.16735  
C -0.0437919  1.30127   0.0605709  2.37873    1.27661    0.464565 
C -1.01622    2.06457  -0.653224  -1.3885    -0.107631  -0.0301409
C -1.47828    3.2869   -0.0925884  0.227964  -1.2267    -0.717387 
C -2.5542     3.93019  -0.627763  -0.138513   0.0206806 -0.0580689
C -3.12796    3.43868  -1.80551    0.342999  -0.452119   0.050837 
N -4.29066    4.08701  -2.26778    0.594421   0.970078   0.571542 
O -4.60693    4.07642  -3.42288   -0.21646   -0.660223  -1.21349  
O -4.83709    4.76406  -1.42881   -1.06721    0.492321   0.596568 
C -2.59053    2.33734  -2.47416   -0.479013   0.251733  -0.25337  
C -1.57306    1.63593  -1.88787    0.68131   -0.258076   0.154598 
C  1.81694   -0.817486  1.01912    0.439764  -0.119288   0.421052 
C  2.79774   -1.49218   1.6401     1.33159   -1.91614    0.828786 
H  4.84443   -4.69814   2.24115    0.224618  -0.479048   0.758905 
H  6.15352   -4.42362   1.11696    0.68837    0.0874873 -0.264041 
H  4.47677   -4.66789   0.612694  -0.0881663  0.423495  -0.710298 
H  5.09883   -2.26189   3.46517    0.501082  -0.026663   0.792924 
H  6.66463   -2.25493   2.59331   -0.380417  -0.173307  -0.361893 
H  5.43552   -0.980715  2.3939     0.112204   0.519705  -0.522076 
H  4.54626   -2.49269  -1.1419    -0.832603   0.0576705  0.714753 
H  2.72261   -1.25844  -2.16064    0.0780956 -0.0851751 -0.851574 
H -0.176334  -0.497633 -0.942833  -1.39675   -0.0612727  0.150657 
H  0.632577   1.96074   0.659522  -0.539729  -0.602202  -0.121804 
H -0.999404   3.65889   0.775006   0.24957    0.205926   0.660075 
H -2.97727    4.77737  -0.099911   0.0053098 -0.034997  -0.351592 
H -3.03016    2.01915  -3.4241     0.158595   0.183461   0.402114 
H -1.16427    0.784433 -2.44722   -0.150269   0.320251   0.597179 
H  1.04488   -0.34449   1.61555    0.388263  -0.128694   0.343221 
H  2.75316   -1.66919   2.70396    0.223836   0.303497   0.195137 
36
Energy=-230.074947387 Properties=species:S:1:pos:R:3:forces:R:3
C -3.16109  -1.78318  -3.57135     0.648517  -1.30288   -0.61411   
N -1.71452  -1.74031  -3.50661    -0.843282   1.12062    0.190519  
C -0.882186 -2.45942  -4.43044    -0.377574  -1.22502    0.75915   
C -1.13988  -1.10958  -2.42155     0.959641   1.3225     0.0795587 
C -1.30997   0.286041 -2.21158    -0.305642  -0.78966   -1.00485   
C -0.607085  0.927594 -1.23116     1.2714     0.490277   1.53654   
C  0.313904  0.270896 -0.418871    2.57973   -3.98322    0.933735  
C  1.28616   0.1177    0.828347   -1.96412    5.87492   -0.0914246 
C  2.60259   0.154122  1.04447    -0.123568  -0.414332  -3.43351   
C  3.35645   0.855966  2.02737     1.08462    0.320141   2.40851   
C  3.83298   0.138113  3.15853    -0.625387   1.0497    -1.21954   
C  4.4308    0.794594  4.19268    -0.0142587  0.396578   0.322578  
C  4.67744   2.16726   4.07941    -0.874312  -1.2937    -0.163274  
N  5.23282   2.74996   5.23409     0.726069   1.50079   -0.376948  
O  4.6646    2.73324   6.28825    -0.664896  -0.624754   0.6182    
O  6.27212   3.33614   5.04143     0.909423   0.407185  -0.00182774
C  4.37502   2.86859   2.91084     0.501772   0.364574   0.941273  
C  3.68948   2.23223   1.91282    -0.357094  -0.928594  -0.880467  
C  0.478378 -1.11099  -0.64571    -0.226143  -0.406752  -0.513572  
C -0.178064 -1.76138  -1.61982    -1.88017   -1.04426   -1.23057   
H -3.3809   -2.70196  -4.09934    -0.280973  -0.277286  -0.614724  
H -3.61319  -0.970216 -4.09836    -0.229017   0.722342  -0.281086  
H -3.66067  -1.9563   -2.63179     0.234174   0.476874   0.717372  
H -0.821263 -3.46694  -4.00986     0.0996092 -0.74279   -0.57054   
H -1.23643  -2.5096   -5.46693    -0.162911   0.291545   0.428505  
H  0.130476 -2.10806  -4.39716     0.366911   0.645075  -0.120211  
H -1.91319   0.906541 -2.91187     0.29906   -0.761068   0.73946   
H -0.685726  1.97937  -1.11486    -0.27129    0.826453   0.0446022 
H  0.657432  0.634717  1.54025     0.215328  -0.225051   1.31868   
H  3.27545  -0.16847   0.211204   -0.517101   0.0602805  0.315857  
H  3.67031  -0.906983  3.20019    -0.207206  -0.692501   0.0593399 
H  4.653     0.250435  5.10364     0.183703   0.244449  -0.0752199 
H  4.6377    3.92808   2.83747    -0.10561   -0.458804   0.0434363 
H  3.48074   2.80854   1.00215    -0.224386  -0.513799   0.429923  
H  1.15113  -1.66741  -0.00280811 -0.131919  -0.315028  -0.411044  
H -0.136356 -2.83801  -1.68499     0.306896  -0.114809  -0.284323  
36
Energy=-230.622747752 Properties=species:S:1:pos:R:3:forces:R:3
C  6.38625  -2.05489    1.14593    1.45992    0.213596  -1.49869   
N  5.74672  -1.66755   -0.096375  -0.941614  -0.696254   0.778959  
C  6.46398  -1.34478   -1.29915    0.87316    1.13899    1.07082   
C  4.38719  -1.43296   -0.0510942 -1.29289   -0.79445   -0.722032  
C  3.47149  -2.48548    0.221792   1.10462   -0.220859  -0.597914  
C  2.12612  -2.27821    0.104075  -1.24921    0.407177  -0.111789  
C  1.58969  -1.06032   -0.306153   1.16349    4.60646    2.66801   
C  0.36616  -0.15618    0.0900924 -1.26333   -4.11775   -2.15505   
C -0.221669  0.934673   0.5856     3.17436    0.539585  -0.0428382 
C -1.57478   1.33459    0.402586  -1.71503    0.085067   0.258044  
C -2.4044    0.83342   -0.637825   1.07009    0.767451   1.19895   
C -3.64734   1.35397   -0.842673  -0.474032   0.373296   0.0698993 
C -4.14607   2.30533    0.0540193  0.885372  -0.781316   0.358775  
N -5.41816   2.8379    -0.230929  -0.4328     0.650246  -0.890461  
O -6.40007   2.17166   -0.0685002 -0.640716  -0.739859   0.471828  
O -5.42448   3.92372   -0.761793   0.0778875  0.746351   0.0362902 
C -3.42247   2.69304    1.18316   -0.775952   0.46123   -0.395638  
C -2.13951   2.24416    1.33634    0.696303  -0.552504  -0.00588287
C  2.51103  -0.0292982 -0.582271  -0.158019   0.0860417 -0.502614  
C  3.83868  -0.212894  -0.501966   1.93539   -0.447437   0.470862  
H  7.4076   -2.25083    0.846458   0.525385  -0.581743   0.0124887 
H  5.99502  -2.93078    1.61794   -0.532725  -0.398413   0.11418   
H  6.5262   -1.26256    1.86353   -0.67096    0.6437     0.384771  
H  7.13452  -0.539655  -0.98633    0.776777   0.0855094 -0.451441  
H  7.04277  -2.15144   -1.76458   -0.293065  -0.112972   0.358041  
H  5.82462  -0.877111  -2.02202   -0.566731  -0.224177  -0.34411   
H  3.82453  -3.52428    0.410377  -0.148015   1.0697     0.0620208 
H  1.44504  -3.07942    0.245957  -0.440856  -0.662553   0.445889  
H -0.24853  -0.817523  -0.505049  -2.1015     0.122006   0.201034  
H  0.437433  1.73752    1.00051   -0.58549   -0.769043   0.283905  
H -2.01764   0.0834177 -1.27683    0.271317  -0.397366  -0.511905  
H -4.20182   1.06075   -1.72693   -0.163228   0.0415021  0.27787   
H -3.87072   3.39427    1.89328    0.18319   -0.318649  -0.288419  
H -1.60429   2.55656    2.24243    0.0348988 -0.206765  -0.655866  
H  2.13112   0.947838  -0.858655   0.0964417 -0.0733044  0.0269669 
H  4.51426   0.624668  -0.586879   0.117561   0.0574957 -0.374952  
36
Energy=-232.326293882 Properties=species:S:1:pos:R:3:forces:R:3
C  5.62105   2.85897   -2.37393      1.82435    0.0813398  1.07285  
N  5.50408   1.90158   -1.29023     -0.901573   0.303679  -0.870667 
C  6.65485   1.31624   -0.661694    -0.539309  -0.561271   0.0097377
C  4.25166   1.36526   -1.06846     -0.870848  -0.136647   1.12788  
C  3.18159   2.17453   -0.598554     1.14258    0.412154  -0.173831 
C  1.99596   1.60506   -0.228622    -0.686641  -0.786433   0.536104 
C  1.78307   0.229319  -0.264918     1.93097   -1.45386   -0.252988 
C  0.74415  -0.679819   0.127639    -2.1534     1.18317   -0.520436 
C -0.201193 -0.397668   1.02639      0.0994013  2.40586    0.108957 
C -1.52926  -0.906744   1.12954     -1.48408   -1.19643    0.376439 
C -2.04555  -1.18708    2.42444      0.460852   0.25193   -1.57224  
C -3.22894  -1.84779    2.56903     -0.323524  -0.289812  -0.155134 
C -3.98945  -2.1441     1.4325       1.51627    0.0416769  0.461288 
N -5.14764  -2.90152    1.69163     -1.41886    0.297143  -0.993735 
O -5.12702  -4.09488    1.79095      0.620155  -0.75149    0.304298 
O -6.16213  -2.24463    1.70551     -0.811968   0.407239   0.249568 
C -3.59072  -1.73085    0.160059    -0.938872  -0.625443   0.309571 
C -2.36022  -1.15417    0.00419168   0.959119   0.607396   0.177153 
C  2.857    -0.560556  -0.724162    -0.661465  -0.308851  -0.0870516
C  4.04197  -0.0307098 -1.06757      1.24261    1.09887   -1.15025  
H  6.47503   3.45136   -2.07221      0.295567   0.85623    0.0949373
H  4.78927   3.51287   -2.52754     -0.626851  -0.0669501  0.161215 
H  5.96767   2.45278   -3.31051     -0.366179  -0.740623  -0.61705  
H  6.27483   0.543323   0.0120252    0.144396  -0.188723  -0.236779 
H  7.41871   0.890548  -1.32323     -0.210904   0.115486  -0.0963743
H  7.09223   2.03801   -3.68665e-05  0.610862   0.696897   0.176363 
H  3.32226   3.26105   -0.401109    -0.0359807 -0.932872  -0.542624 
H  1.21922   2.20047    0.18138     -0.538156   0.594293   0.186004 
H  0.535267 -1.47938   -0.569842     0.350618  -0.35902    0.23801  
H -0.107366  0.560074   1.59652      0.334726  -0.91092   -0.0682768
H -1.4689   -0.914662   3.26924      0.457863   0.0905551  0.56467  
H -3.53003  -2.17863    3.55655     -0.204639   0.0774783 -0.198217 
H -4.2414   -1.92853   -0.696942     0.271218   0.0907885  0.364193 
H -2.08429  -0.828018  -1.007        0.216268  -0.2286     0.625124 
H  2.71472  -1.63179   -0.812076     0.0566609  0.0743105  0.082805 
H  4.79799  -0.638575  -1.54091      0.238764  -0.148545   0.308483 
36
Energy=-233.971098727 Properties=species:S:1:pos:R:3:forces:R:3
C  3.09433    -0.829265  -5.27248  -0.767546    0.0160024    0.4043    
N  1.83633    -1.23901   -4.67523  -0.177852   -0.255253    -0.859495  
C  0.916617   -2.01043   -5.50281   0.35747     0.0429178    0.406274  
C  1.52987    -0.913466  -3.39174  -0.41823    -0.389489     0.761649  
C  1.94356     0.29879   -2.81821  -0.0454542  -0.0657968   -0.0914001 
C  1.67706     0.57845   -1.50742   0.0907814   0.281468     0.425464  
C  1.00757    -0.321012  -0.670849  0.0495965   0.0239414    0.0874964 
C  0.791731   -0.0728782  0.723509 -0.286973   -0.0769291    0.256637  
C  1.28136     0.927376   1.49149   0.12581    -0.100134    -0.974115  
C  1.00742     1.08637    2.88205   0.389124    0.706641     0.290355  
C  0.0858004   0.315173   3.58921  -0.192103    0.0917471    0.282237  
C -0.175285    0.5272     4.92382  -0.0476985  -0.03276     -0.159334  
C  0.53296     1.52308    5.60011  -0.212601   -0.373337     0.11158   
N  0.337393    1.71543    6.99706   0.37327     0.0475362   -0.0745762 
O -0.49166     1.02227    7.54783  -0.22315    -0.0162261    0.263463  
O  1.04942     2.53276    7.55695  -0.237253   -0.0629762    0.0578753 
C  1.46689     2.29133    4.93084   0.402456    0.738327    -0.402774  
C  1.67566     2.11128    3.58073  -0.177297   -0.399416     0.35346   
C  0.550458   -1.51963   -1.23491   0.0533955   0.247847    -0.621994  
C  0.788606   -1.80051   -2.5631    0.439632    0.583689     0.0637921 
H  3.62691    -1.71757   -5.55045   0.375571   -0.522898    -0.440485  
H  3.67007    -0.334009  -4.51099   0.288873    0.278357     0.155697  
H  2.9741     -0.174776  -6.13424  -0.121354    0.02714     -0.0840482 
H  1.29367    -3.00803   -5.79216   0.0976973   0.449549     0.0694083 
H -0.00261338 -2.1445    -4.95659  -0.26809    -0.144922     0.254231  
H  0.638944   -1.43813   -6.38372   0.286223    0.045323    -0.341344  
H  2.43747     1.04863   -3.41186   0.0854033  -0.000679994 -0.134356  
H  1.97991     1.53452   -1.08962  -0.00683596 -0.16706     -0.177502  
H  0.143806   -0.811861   1.18723   0.130559    0.0409749    0.00787554
H  1.93337     1.66914    1.01399  -0.223285   -0.278891     0.405797  
H -0.465359   -0.427595   3.05903  -0.254437   -0.375362    -0.0853614 
H -0.934389   -0.063322   5.42593   0.232107    0.157946     0.0618364 
H  1.99731     3.09054    5.44743  -0.171176   -0.317359     0.0149621 
H  2.38551     2.73227    3.07305   0.156616    0.139792    -0.185832  
H -0.0146964  -2.22789   -0.652574  0.0507814  -0.0386701    0.15934   
H  0.475983   -2.74907   -2.93967  -0.15403    -0.301039    -0.261114  
36
Energy=-232.998019948 Properties=species:S:1:pos:R:3:forces:R:3
C  1.7871     1.45397   -5.59541    0.562143  -0.127762    0.555017 
N  2.69629    1.29481   -4.47491    0.639613   0.338521   -0.631698 
C  4.0877     1.69261   -4.65263   -0.493983  -0.00746019  0.166731 
C  2.25242    0.785123  -3.29575    0.0597184 -0.00154972  1.14484  
C  1.25288   -0.198773  -3.24585    0.392824   0.113297   -0.128059 
C  0.778308  -0.652486  -2.04737   -0.598049  -0.316764    1.07699  
C  1.23795   -0.155297  -0.823191   0.0602638  1.69597     1.33475  
C  0.570564  -0.201507   0.502312   0.122923  -2.10111    -0.0730226
C  1.12599   -0.117438   1.73295    0.745302   1.58896    -1.90406  
C  0.542238  -0.420173   3.00917   -0.943945  -1.43422     0.718069 
C -0.0215521  0.434054   3.95608    0.532451  -0.074669   -0.421709 
C -0.584793  -0.0342427  5.12131    0.0757367 -0.356522    0.281503 
C -0.625553  -1.41232    5.34489   -0.148304   0.807678   -0.558741 
N -1.28892   -1.91787    6.49889    0.103889  -0.615353    0.980818 
O -2.38951   -2.40822    6.35956    0.176767   0.170192   -0.0448962
O -0.670058  -1.87505    7.54944   -0.34608    0.146405   -0.338862 
C -0.0920371 -2.28556    4.4158     0.269337  -0.597089    0.145769 
C  0.524068  -1.80236    3.28191   -0.426541   0.543366    0.26396  
C  2.26458    0.798158  -0.850693   0.414072  -0.19875    -1.07595  
C  2.77097    1.24291   -2.05296   -0.417029  -0.423532   -0.392214 
H  2.25165    2.13514   -6.28111    0.2107     0.213083   -0.524187 
H  0.891145   1.92468   -5.23168   -0.613081   0.0660496   0.10228  
H  1.54036    0.520278  -6.09819    0.0544072 -0.114956   -0.0693733
H  4.24037    2.78288   -4.74798   -0.237823  -0.34093    -0.0932325
H  4.65277    1.34766   -3.80233    0.144795  -0.022094    0.390711 
H  4.51648    1.17216   -5.50464   -0.0752627  0.116835   -0.396812 
H  0.874925  -0.646107  -4.149     -0.0259247  0.0919107  -0.131753 
H  0.025243  -1.43536   -2.02925   -0.015113   0.15159    -0.0422218
H -0.421967  -0.634462   0.41081   -0.153112   0.109063    0.297149 
H  2.12759    0.322317   1.81518   -0.150716  -0.276331   -0.0621634
H  0.0341963  1.48511    3.78653   -0.100731   0.52407    -0.119572 
H -0.970073   0.666563   5.85446   -0.025235  -0.219972   -0.114848 
H -0.0928825 -3.35895    4.60228   -0.137338   0.284758    0.0110752
H  0.953864  -2.49261    2.58472    0.120147  -0.100719   -0.204337 
H  2.69309    1.17987    0.0608035 -0.143617   0.115262   -0.0100307
H  3.51068    2.01215   -2.03254    0.366798   0.252774   -0.131908 
36
Energy=-233.432754643 Properties=species:S:1:pos:R:3:forces:R:3
C -0.478804  -4.56247    3.04148   0.710206   0.522713    0.090751 
N  0.754853  -3.79919    2.9883    0.498741  -0.470182    0.0408841
C  1.94379   -4.31216    3.65937  -0.376214  -0.17536    -0.187854 
C  0.808078  -2.61685    2.32011   0.581597   0.617375   -0.571295 
C -0.292656  -1.74778    2.26768   0.187212  -0.0763677   0.215186 
C -0.237143  -0.593147   1.53888  -0.136077   0.823025   -0.427951 
C  0.892452  -0.228353   0.798582  0.691377  -0.464492   -2.38322  
C  0.863426   0.721275  -0.34062  -0.345796   0.892556    2.20553  
C  1.75727    1.04399   -1.30339   0.223539  -1.12391     1.10639  
C  1.75311    2.25841   -2.05284  -0.0630841 -0.226082   -1.13228  
C  1.04415    3.40113   -1.68439  -0.216152   0.0901079  -0.197584 
C  0.998443   4.52287   -2.48058  -0.0856087 -0.0732364  -0.0285857
C  1.71571    4.52949   -3.67901   0.0508692  0.347629    0.518428 
N  1.76933    5.71301   -4.46899  -0.659032  -0.113338   -0.296743 
O  2.74003    5.88072   -5.17664   0.141041   0.101779   -0.0381015
O  0.796378   6.44809   -4.43039   0.262643   0.118383    0.104364 
C  2.44356    3.41874   -4.06219   0.371246  -0.605347   -0.428176 
C  2.43229    2.27948   -3.2871    0.0199041  0.543315    0.295878 
C  2.01645   -1.06218    0.870472 -0.161085  -0.606931    0.716804 
C  1.98209   -2.21514    1.62491  -0.623331   0.287461    0.178753 
H -0.207583  -5.59373    3.15516  -0.0217921 -0.590517    0.230515 
H -0.971473  -4.46231    2.09076  -0.408339   0.147347   -0.368706 
H -1.14914   -4.25682    3.84315  -0.032388   0.0277735   0.154677 
H  2.90229   -4.11263    3.14695  -0.718148  -0.162291    0.100531 
H  1.99231   -3.8762     4.64369   0.207347   0.405207    0.561911 
H  1.81796   -5.37783    3.83009   0.162864  -0.193154   -0.280735 
H -1.1832    -1.9521     2.83674  -0.0633047 -0.177364    0.0161139
H -1.08918    0.0809015  1.53431   0.010549  -0.157892   -0.0770634
H  0.0518435  1.41396   -0.13455  -0.178099   0.158458   -0.525019 
H  2.5721     0.337765  -1.50497  -0.291385   0.346326   -0.0578955
H  0.482261   3.37819   -0.778671 -0.167903   0.116489    0.44659  
H  0.396423   5.374     -2.18021   0.234396  -0.0470974  -0.162003 
H  2.97745    3.4087    -5.01182  -0.132737   0.183833    0.263461 
H  2.98218    1.41957   -3.61179   0.0786239 -0.267805   -0.057369 
H  2.93127   -0.806788   0.362518 -0.0623928  0.00591394 -0.135882 
H  2.83777   -2.85294    1.60659   0.310714  -0.204323    0.109704 
36
Energy=-233.801889022 Properties=species:S:1:pos:R:3:forces:R:3
C  6.40531   1.16124   -1.87281    -0.467556  -0.771195  -0.109085  
N  5.93842  -0.0161361 -1.16283     1.33269   -0.235847   0.536079  
C  6.93798  -1.00683   -0.781703   -0.367385   0.346092   0.139153  
C  4.62773  -0.174108  -0.839783   -0.577598  -0.23687    0.753023  
C  3.59972   0.271046  -1.68517     0.296207  -0.0452843 -0.0340035 
C  2.28998   0.157354  -1.31225    -0.425061   0.244105   0.0210823 
C  1.90639  -0.379811  -0.0787981   0.136202   0.710329  -0.362145  
C  0.525824 -0.356082   0.313315   -0.462828  -0.768754   0.505933  
C -0.47426   0.522484   0.0725121   1.31948   -0.115537  -0.633017  
C -1.81109   0.37429    0.546921   -0.557089   0.681273  -0.126144  
C -2.32219  -0.802413   1.09312    -0.276937  -0.09288   -0.0141438 
C -3.62827  -0.907137   1.51443     0.119669  -0.0378181 -0.0489355 
C -4.45786   0.212974   1.42568     0.0507899 -0.407135   0.240612  
N -5.79071   0.154022   1.92244     0.0761632  0.38196    0.0473167 
O -6.13765  -0.864962   2.48141    -0.250711  -0.186266   0.0442226 
O -6.48174   1.15116    1.79335    -0.0694847 -0.24747    0.0181371 
C -3.97459   1.39925    0.906483    0.0914237  0.694375  -0.597225  
C -2.6834    1.47466    0.431158   -0.142125  -0.377349   0.370626  
C  2.91565  -0.867298   0.762366    0.151438  -0.170343  -0.52225   
C  4.23861  -0.783803   0.384892   -0.296986   0.42031   -0.587435  
H  5.74957   1.97513   -1.63288    -0.210306   0.581014   0.216325  
H  6.28541   0.949583  -2.9204      0.296769   0.184298  -0.87044   
H  7.4385    1.43311   -1.66292    -0.116526  -0.283856   0.20909   
H  7.66416  -0.653044  -0.0276358  -0.238211   0.0834067 -0.365764  
H  6.4293   -1.86766   -0.379819   -0.192373  -0.25733    0.258807  
H  7.45415  -1.37268   -1.66508     0.298846   0.243874  -0.202839  
H  3.82202   0.667715  -2.6608      0.169207   0.0996176 -0.0470046 
H  1.50745   0.481024  -1.99285     0.155357  -0.0193496  0.0994767 
H  0.309522 -1.23425    0.915789   -0.235949   0.156677   0.27029   
H -0.246389  1.40509   -0.537756   -0.180003  -0.2579     0.351991  
H -1.68752  -1.65793    1.13624     0.19507   -0.414478   0.101011  
H -4.00023  -1.85475    1.88959    -0.060256   0.278675   0.00839221
H -4.62815   2.26506    0.805598    0.0825655 -0.305928   0.174573  
H -2.33334   2.39495    0.00952502  0.14292    0.20528   -0.126999  
H  2.67735  -1.33721    1.7018     -0.134693   0.0882106  0.119813  
H  4.98042  -1.11239    1.07848     0.34728   -0.167908   0.161474  
36
Energy=-233.046673139 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72706   0.469507  -1.71918   -0.795462  -0.173718  -0.526104  
N  5.49331   0.0186246 -2.33716   -0.012695  -0.43241   -0.522425  
C  5.51633  -0.501105  -3.69985    0.376637   0.0543004  0.37202   
C  4.3168    0.0813401 -1.65958   -1.10945   -0.406227   0.329332  
C  4.04332   1.11295   -0.748199   0.193482  -0.239345  -0.447843  
C  2.87931   1.12249   -0.0323736 -1.3169    -0.139995   0.892714  
C  1.92018   0.110746  -0.148806   0.266255  -1.35118   -0.691532  
C  0.738252 -0.240225   0.643391  -1.44358    1.81607    1.03051   
C -0.502766  0.206889   0.343403   0.417293   1.14423   -1.75491   
C -1.73894   0.24322    1.0851     0.587276  -1.87001    1.61272   
C -2.74981   1.20106    1.15479    0.491604  -0.0010592 -0.282106  
C -3.79787   1.09633    2.04075    0.0629097 -0.0826469  0.055156  
C -3.87023  -0.0244334  2.87104   -0.161656   0.348422  -0.288854  
N -4.98103  -0.196239   3.74473   -0.103896  -0.368706  -0.0143528 
O -5.80038   0.696855   3.79168   -0.153251   0.083285   0.186493  
O -5.05965  -1.25042    4.35382   -0.0557854  0.328405   0.0082873 
C -2.89339  -1.00046    2.81168    0.612482  -0.61015    0.341128  
C -1.81645  -0.854911   1.96444   -0.99914    0.173989   0.303953  
C  2.15578  -0.90675   -1.08315    0.793482   0.517004  -0.49811   
C  3.31331  -0.911889  -1.83132    0.411573   0.620909   0.365891  
H  7.52396  -0.107465  -2.14584    0.579734  -0.136765  -0.292489  
H  6.68017   0.228404  -0.672141  -0.0333449  0.0793831  0.539985  
H  6.9186    1.53343   -1.84889    0.0304475  0.143586  -0.0967768 
H  4.61325  -1.05106   -4.02094    0.555284   0.380094   0.520236  
H  5.65986   0.329566  -4.37119   -0.104992   0.524403  -0.521637  
H  6.402    -1.11832   -3.82339    0.0102129 -0.451696  -0.00586276
H  4.72402   1.9384    -0.630287   0.160758  -0.0290546  0.00152265
H  2.67281   1.94501    0.646702   0.0759495 -0.123194  -0.00684325
H  0.902392 -0.699218   1.61464    0.15989    0.0614998 -0.0540244 
H -0.658754  0.667456  -0.639901   0.528567   0.186471   0.122692  
H -2.67388   2.0634     0.532556  -0.0170928  0.42714   -0.36262   
H -4.53859   1.88708    2.09674    0.050343  -0.27438    0.0426822 
H -2.92936  -1.85953    3.48073   -0.199927   0.24837   -0.162757  
H -1.05614  -1.6092     1.94934    0.110073  -0.140636  -0.0224677 
H  1.43022  -1.68458   -1.25256   -0.0576122 -0.0692156  0.1393    
H  3.48241  -1.73529   -2.48915    0.0905288 -0.237178  -0.312908  
36
Energy=-233.152526892 Properties=species:S:1:pos:R:3:forces:R:3
C  5.2293      2.30749   -3.33316    -0.623605   0.225588     0.484345  
N  3.9376      2.8217    -2.91563     0.422489   1.01252     -0.632406  
C  3.43378     4.01591   -3.58352     0.0238121 -0.506246     0.0590458 
C  3.21287     2.20739   -1.94371    -0.95481   -0.401513     0.345251  
C  3.82763     1.57501   -0.852016   -0.119065   0.373663    -0.0869053 
C  3.08234     0.910585   0.0809932  -0.314142  -0.224303     0.649596  
C  1.6902      0.805852  -0.00871266 -0.187109  -1.38074     -1.54836   
C  0.996042   -0.233495   0.766032   -0.792586   0.939943     1.2329    
C  0.141265   -1.25219    0.517742    0.85327    1.80477     -1.50792   
C -0.676759   -1.92036    1.48026     0.261338  -1.35773      0.662427  
C -1.2943     -1.30007    2.56565     0.337311  -0.04338      0.00330124
C -1.96903    -2.0135     3.53005     0.0318231 -0.222759     0.125766  
C -2.06944    -3.40022    3.39706    -0.27351    0.690576    -0.176519  
N -2.84783    -4.14441    4.32864     0.302455  -0.460284     0.703455  
O -3.68708    -4.90482    3.89439     0.0407941  0.0751229   -0.0362966 
O -2.56829    -4.01102    5.5087     -0.30278    0.143424    -0.256031  
C -1.48414    -4.0418     2.32181     0.209521  -0.56604     -0.331248  
C -0.759018   -3.32435    1.3954     -0.520101   0.429755     0.157728  
C  1.05366     1.46481   -1.06909     0.494842  -0.000671659  0.0345943 
C  1.79244     2.16184   -2.00077     0.789849  -0.0270078    0.318034  
H  5.08118     1.72558   -4.22165     0.136318  -0.298166    -0.799652  
H  5.57124     1.63844   -2.5637      0.376568  -0.193341     0.157208  
H  5.97151     3.08445   -3.50895    -0.124226   0.11125      0.0538522 
H  2.75407     3.81678   -4.43172     0.376762  -0.0609998    0.157679  
H  2.90363     4.61597   -2.86228    -0.439151   0.143824     0.327082  
H  4.26956     4.63284   -3.90208     0.138354  -0.170527    -0.288307  
H  4.89197     1.64068   -0.705397    0.104086  -0.0105082   -0.0327121 
H  3.57412     0.452298   0.934494   -0.0128272 -0.0596698   -0.183447  
H  1.13565     0.0859256  1.79531    -0.146421  -0.647087     0.549285  
H  0.00811066 -1.56824   -0.524239    0.109049   0.0220247    0.341644  
H -1.19324    -0.243902   2.66989    -0.0440233  0.519813     0.01062   
H -2.39498    -1.49766    4.38419    -0.0356686 -0.21708     -0.150044  
H -1.53264    -5.12652    2.23247    -0.130976   0.287829     0.0984494 
H -0.291514   -3.84111    0.58198     0.189109  -0.0757639   -0.19302   
H -0.0194822   1.46158   -1.16134    -0.0849805 -0.212688     0.0236283 
H  1.27568     2.6002    -2.82547    -0.0917697  0.356413    -0.273032  
36
Energy=-232.983722766 Properties=species:S:1:pos:R:3:forces:R:3
C  6.55326  -1.77496  -1.02616   -0.287034    0.394494    0.762156  
N  5.96771  -0.98415   0.0411134  0.266356   -0.0253913   0.641726  
C  6.83134  -0.321253  1.01234    0.089143   -0.0944913  -0.594076  
C  4.61827  -0.874634  0.160499  -0.918259    0.560941    0.19884   
C  3.75875  -1.93205  -0.17527    0.20353     0.0722444   0.230644  
C  2.40258  -1.77901  -0.105969  -0.953781   -0.073054    0.0610826 
C  1.80343  -0.573897  0.275905  -0.528201    1.97887    -1.40723   
C  0.404749 -0.228709 -0.0698906 -0.459477   -1.27154     1.42019   
C -0.289806  0.928761 -0.158696   1.94657     1.75653     0.301092  
C -1.69919   1.23542  -0.142766  -0.620825   -2.49024    -0.503756  
C -2.40607   2.34713   0.313964   0.684645   -0.176942    0.00810041
C -3.78174   2.37854   0.343587  -0.175586   -0.28422     0.00624513
C -4.49239   1.27499  -0.133779   0.496959    0.712385   -0.0970194 
N -5.91366   1.32863  -0.201356  -0.776636   -0.431664    0.460524  
O -6.43617   1.32825  -1.29595    0.123774    0.0279026   0.087263  
O -6.51417   1.30883   0.860467   0.128916    0.264875   -0.338072  
C -3.81985   0.165686 -0.610762  -0.0580844  -0.727145   -0.181447  
C -2.44299   0.120981 -0.578571  -0.937796    0.545138    0.00557158
C  2.64438   0.481313  0.654238   0.690138   -0.383184    0.0417638 
C  4.01376   0.329762  0.615442  -0.0262388  -0.695103   -0.139034  
H  7.50926  -1.34422  -1.25095    0.627327    0.0475205  -0.126542  
H  5.93587  -1.66134  -1.89939   -0.335885   -0.126085   -0.389256  
H  6.66186  -2.83013  -0.780672   0.0530054  -0.141361    0.089679  
H  6.44411  -0.25176   2.04497   -0.199562   -0.142134   -0.737639  
H  7.75942  -0.868363  1.03802    0.367978   -0.375649    0.209912  
H  7.09628   0.663777  0.637974  -0.0620983   0.493974    0.163532  
H  4.15221  -2.89578  -0.449172   0.155145   -0.014556   -0.112288  
H  1.75435  -2.61833  -0.341922   0.0936914   0.0896597  -0.118442  
H -0.149298 -1.15949   0.0174127 -0.485222    0.00652286 -0.246662  
H  0.278375  1.86287  -0.24784    0.326743   -0.235323    0.293931  
H -1.85469   3.17547   0.696579   0.258518    0.487661    0.136067  
H -4.29338   3.24421   0.750901   0.0155011  -0.192958   -0.16085   
H -4.37091  -0.709495 -0.953306   0.00584051  0.322779    0.0167325 
H -1.93904  -0.75661  -0.929456   0.0380864  -0.113459   -0.0732886 
H  2.23992   1.41582   1.00532   -0.119516    0.0362399  -0.127797  
H  4.61957   1.17537   0.854751   0.372335    0.19677     0.218343  
36
Energy=-233.468805687 Properties=species:S:1:pos:R:3:forces:R:3
C -0.652173  5.31071   0.777752   0.736482   -0.362973     0.0141079 
N  0.36244   4.59366   1.52854   -0.0537152   1.27586      0.589957  
C  0.922479  5.26674   2.69445   -0.3313     -0.400924    -0.0560704 
C  0.773403  3.35269   1.1566     0.263      -0.89728      0.340305  
C  0.853258  2.97447  -0.192551   0.0983251   0.201135     0.234165  
C  1.2099    1.70231  -0.541599  -0.113845   -0.400168    -0.212587  
C  1.48968   0.715292  0.409512  -0.938872    0.626532    -0.559055  
C  1.69371  -0.637318 -0.0365587  0.708363   -1.26927      0.429382  
C  1.04004  -1.45282  -0.895454  -0.568055    1.84334      0.805403  
C  1.3457   -2.82578  -1.14529    0.5424     -0.535018    -1.00239   
C  1.85363  -3.70928  -0.193648   0.230108    0.095019    -0.117949  
C  2.241    -4.9899   -0.516558   0.113834   -0.0514088   -0.0896692 
C  2.0857   -5.43025  -1.83289   -0.0869811  -0.000742208  0.378608  
N  2.40588  -6.77167  -2.18623   -0.270439   -0.257704    -0.0160961 
O  3.25578  -7.33228  -1.52705    0.145666   -0.181555     0.0312849 
O  1.77337  -7.28502  -3.09446    0.292684    0.171261     0.114225  
C  1.56714  -4.58388  -2.79472   -0.125719    0.370353    -0.680676  
C  1.24012  -3.28445  -2.47331   -0.230469   -0.388567     0.50866   
C  1.4552    1.08371   1.76113    0.282618    0.264013    -0.400483  
C  1.12427   2.37138   2.12453   -0.188936    0.107287    -0.882424  
H -1.60555   5.09154   1.21709   -0.774582    0.120207     0.330225  
H -0.656418  4.90593  -0.218619  -0.156354    0.143866    -0.463774  
H -0.489989  6.38677   0.742676   0.172915   -0.0792604    0.0973381 
H  0.194167  5.87774   3.25779    0.182531   -0.293116    -0.520396  
H  1.31329   4.51333   3.35849    0.0305832  -0.140939     0.394938  
H  1.78372   5.86572   2.4114     0.00775865  0.447263    -0.193465  
H  0.679708  3.69125  -0.976604  -0.0369489   0.0941252   -0.0445612 
H  1.29442   1.43692  -1.59172   -0.0732619   0.0479026    0.159131  
H  2.56823  -1.02368   0.480055   0.00537813 -0.596085     0.00952838
H  0.159279 -1.05326  -1.4131     0.39125    -0.0928576    0.016875  
H  1.98878  -3.35664   0.803324  -0.0328811   0.107744     0.502964  
H  2.67586  -5.63031   0.243606  -0.143316   -0.0326796   -0.244345  
H  1.47523  -4.91343  -3.82908    0.0232048  -0.0771203    0.335785  
H  0.86266  -2.63509  -3.23692   -0.0562027   0.231186    -0.155878  
H  1.71041   0.380032  2.53564   -0.0775185  -0.190486    -0.00971836
H  1.05175   2.59651   3.16539    0.0322917   0.101058     0.356662  
36
Energy=-233.242024941 Properties=species:S:1:pos:R:3:forces:R:3
C  3.41709   -1.97312  -4.90223   0.23956     -0.462032    0.582375   
N  3.71327   -2.26368  -3.51079  -0.307952    -0.814948   -0.619678   
C  4.7342    -3.25861  -3.20263   0.0291887    0.592167   -0.0422193  
C  3.02249   -1.63038  -2.52642   0.0401118    0.445288    1.07396    
C  1.66915   -1.28986  -2.67527   0.335943    -0.157003    0.0584271  
C  1.01094   -0.598703 -1.69728  -0.692224     0.512147    0.943015   
C  1.64301   -0.17924  -0.521847  1.15703     -0.115877    0.128695   
C  1.16607    0.646702  0.566719 -2.1082       0.494706    0.395492   
C  0.0129131  0.391645  1.22642  -0.634566    -1.92681    -0.24042    
C -0.682302   1.09027   2.27901   1.23829      1.9513     -0.42028    
C -1.60415    0.672945  3.2383    0.0493901   -0.220727   -0.501977   
C -2.1655     1.54549   4.14266  -0.000417543  0.0478977  -0.120172   
C -1.77093    2.88513   4.12211  -0.155388    -0.381319    0.23898    
N -2.27877    3.79473   5.09239   0.314963     0.167706    0.0409372  
O -3.10787    3.37657   5.87271  -0.223955     0.0983022   0.160908   
O -1.81257    4.92211   5.10453  -0.254119    -0.138547    0.0530693  
C -0.844601   3.32509   3.19543   0.361489     0.56073    -0.696848   
C -0.335405   2.45564   2.25545  -0.416011     0.325061    1.054      
C  2.98308   -0.544561 -0.335972  0.100364    -0.430188   -0.857914   
C  3.64959   -1.26599  -1.30292  -0.507037    -0.0301019  -0.539896   
H  3.66999   -2.85577  -5.45626  -0.113824    -0.467242   -0.563262   
H  4.08085   -1.19034  -5.22363   0.236469     0.637471   -0.358391   
H  2.38388   -1.68862  -5.09452   0.187197    -0.0674051   0.136957   
H  5.00993   -3.91438  -4.04824  -0.495948     0.453985    0.334546   
H  5.61571   -2.72159  -2.89303   0.823641     0.117287   -0.0115318  
H  4.44862   -3.85177  -2.33821  -0.328605    -0.223362   -0.0706692  
H  1.11371   -1.60632  -3.54128   0.000218163  0.0294625  -0.0844561  
H -0.0442023 -0.369877 -1.81829   0.132214     0.0394422  -0.036953   
H  1.69784    1.56755   0.790761  0.327171    -0.416036    0.000938418
H -0.515835  -0.541034  0.994311  0.376221     0.00569234 -0.242729   
H -1.91524   -0.346733  3.23157  -0.107135    -0.556682    0.0861945  
H -2.91482    1.19009   4.84214   0.204367     0.194791   -0.0413594  
H -0.559219   4.37575   3.15548  -0.135155    -0.255235    0.208886   
H  0.362883   2.81947   1.5293   -0.00852945   0.123558   -0.11546    
H  3.50693   -0.293326  0.571009 -0.0287937    0.157435    0.0562249  
H  4.68535   -1.47361  -1.14988   0.364034    -0.290921    0.0106142  
36
Energy=-233.348081111 Properties=species:S:1:pos:R:3:forces:R:3
C -0.74961    1.33528     5.12431   0.802699   -0.207751    0.209174   
N  0.524663   0.725695    4.78853   0.258707   -0.103962    0.1155     
C  1.44293    0.322564    5.84742  -0.553116    0.0173416  -0.00341348 
C  0.85612    0.52319     3.48608   0.438397   -0.698905   -0.658744   
C  0.462184   1.41477     2.47636   0.0732467  -0.0708311   0.0906282  
C  0.753795   1.15938     1.16596  -0.124426    0.098193   -0.438441   
C  1.43066    0.00406621  0.760741 -0.355652    0.175726   -0.109742   
C  1.64633   -0.294526   -0.624121  0.511674   -0.369989   -0.795194   
C  1.04398    0.205768   -1.72726  -1.59453     1.80654     0.284366   
C  1.22639   -0.0217341  -3.14042   1.65178    -1.83348     0.787508   
C  0.578085   0.477723   -4.26933  -0.199198    0.00813585  0.543874   
C  0.886942   0.0496277  -5.54041   0.0151151  -0.234131    0.000118085
C  1.90823   -0.888425   -5.70705  -0.138548    0.386788   -0.0638468  
N  2.30751   -1.29838    -7.01064   0.238807    0.247058   -0.234219   
O  1.43073   -1.4621     -7.8326   -0.101803   -0.0394415  -0.229218   
O  3.50234   -1.40981    -7.2307   -0.311257   -0.18437     0.143532   
C  2.58234   -1.38786    -4.60864   0.453785   -0.545814    0.554994   
C  2.22313   -0.998016   -3.33672   0.204388    0.0670648  -1.31037    
C  1.86829   -0.878687    1.75725  -0.00634107  0.478386    0.343967   
C  1.6047    -0.617627    3.08467  -0.424141    0.566945   -0.375593   
H -0.64778    1.72429     6.11843  -0.133996    0.507695    0.484842   
H -1.48993    0.555913    5.15808  -0.665004   -0.345976   -0.115972   
H -1.06633    2.12142     4.44085   0.182685   -0.138241    0.0843188  
H  1.97322   -0.631925    5.67757  -0.556008    0.47834     0.0115027  
H  2.1802     1.09866     5.9716    0.622781    0.361836   -0.0476702  
H  0.902365   0.295372    6.78959  -0.119289   -0.377203    0.0449035  
H -0.0360737  2.33729     2.71993  -0.0710759   0.0320734   0.0668134  
H  0.46591    1.87604     0.401856  0.0204866  -0.0982157   0.189058   
H  2.42408   -1.04245    -0.753181 -0.105041   -0.0507625   0.0447431  
H  0.261089   0.961198   -1.58673   0.0866488  -0.133255    0.382856   
H -0.214688   1.17678    -4.13003  -0.364389    0.449483    0.0270616  
H  0.326294   0.427989   -6.3887    0.237014   -0.104425    0.0798341  
H  3.35702   -2.14381    -4.73259  -0.159445    0.258183   -0.157664   
H  2.73995   -1.41393    -2.49579   0.069024   -0.118863   -0.0851649  
H  2.4379    -1.75855     1.5092   -0.0477252  -0.111284   -0.140744   
H  1.90314   -1.34351     3.80811   0.163746   -0.172891    0.276404   
36
Energy=-233.023668906 Properties=species:S:1:pos:R:3:forces:R:3
C -3.7753    1.5803    2.32466    -0.193943   1.77065    0.616876 
N -2.51624   2.29612   2.26277    -1.47936    0.770914   1.1407   
C -2.5148    3.72068   2.53568     0.715228  -0.0854354  0.959869 
C -1.41989   1.67669   1.70799     0.266891  -0.284046  -0.895916 
C -1.45609   1.19862   0.383239    0.473309   0.233447   0.404076 
C -0.366992  0.519444 -0.114973   -0.608835  -0.248165  -0.0126014
C  0.803547  0.291701  0.608963   -0.890472   0.77565   -0.242983 
C  1.94928  -0.290185  0.00735093  0.781057  -0.128482   0.298133 
C  2.03003  -0.963334 -1.14797     1.11276    0.153312   0.0785644
C  3.25324  -1.48593  -1.71513     0.921308  -0.168145  -0.455068 
C  4.51959  -1.11669  -1.19642    -0.211277  -1.04491   -0.609096 
C  5.71192  -1.64068  -1.68459    -0.961639   0.508553   0.472077 
C  5.71424  -2.58985  -2.67857    -1.36535   -0.552432  -1.43064  
N  6.94477  -3.19363  -3.17341    -2.18937   -0.943748   0.499049 
O  7.94016  -2.70533  -2.74109     1.8174     0.47632    0.0504572
O  6.85101  -4.21138  -3.84706     0.174257   0.828208   0.124137 
C  4.47705  -2.9182   -3.28586    -0.82808    0.958813   0.93598  
C  3.25687  -2.3433   -2.85075     1.27179   -0.026183   0.238121 
C  0.840492  0.835207  1.89367     0.818551  -0.576414  -0.365959 
C -0.244836  1.46083   2.42147    -0.396333   0.314942   1.6562   
H -3.88828   1.02416   3.25246     0.0555534 -0.0742918  0.20653  
H -3.77047   0.953582  1.50979    -0.329903  -1.88377   -1.66525  
H -4.65392   2.24871   2.20756     0.569107  -0.113991   0.187566 
H -3.33913   4.17228   3.12361     0.0152089 -0.947085  -0.644361 
H -1.64548   3.93743   3.14497     0.541425   0.13357    0.270272 
H -2.36273   4.2578    1.62171    -0.257463   0.558376  -0.720292 
H -2.27064   1.46629  -0.271066   -0.185996  -0.262359   0.0887963
H -0.459324  0.088096 -1.08375     0.0454564 -0.0133857 -0.665    
H  2.84964  -0.130813  0.583102    0.102829  -0.167135   0.136549 
H  1.17149  -1.07543  -1.73012    -1.15903   -0.415341  -0.767557 
H  4.55357  -0.471987 -0.353447    0.149894   0.462341   0.289403 
H  6.61347  -1.28285  -1.26931     0.865646   0.123925   0.338267 
H  4.47995  -3.60592  -4.09697    -0.0193765 -0.345904  -0.430426 
H  2.31721  -2.52017  -3.37721     0.456191  -0.191425   0.210859 
H  1.76398   0.670942  2.43148    -0.148194   0.165717   0.389436 
H -0.241909  1.69458   3.5006      0.0707523  0.237903  -0.686768 
36
Energy=-231.914843686 Properties=species:S:1:pos:R:3:forces:R:3
C  0.48451   -3.53414   4.52313  -0.41345   -0.0486478  -1.70172   
N  1.55248   -3.25141   3.5841   -0.171197  -0.580229    1.09063   
C  2.90779   -3.65122   3.91225  -0.113569  -0.969367   -0.511057  
C  1.31628   -2.36275   2.56042  -0.199875   1.13561    -0.295746  
C  0.887102  -1.0486    2.83181   0.232063  -0.468986   -0.331547  
C  0.590293  -0.209314  1.7815   -0.548519  -0.501431    0.72456   
C  0.714102  -0.570979  0.439871  2.28656    1.89215     0.893143  
C  0.849239   0.717078 -0.349218 -1.58548   -2.33921    -1.16392   
C  1.7055     1.05789  -1.32138  -1.89536   -0.316057    1.11919   
C  1.28476    2.0397   -2.30879   0.250504   1.71888    -1.46305   
C  1.59639    3.41571  -2.17276  -0.178286  -1.03634    -0.844081  
C  1.38193    4.33769  -3.19182   0.153044  -0.690829    0.665252  
C  0.891582   3.94223  -4.41334  -0.846459  -1.18896     0.0694635 
N  0.7321     4.90762  -5.49422  -1.04202   -2.30238    -0.218739  
O  1.66504    5.61725  -5.69954   0.724966   1.29802    -0.18725   
O -0.27053    4.78355  -6.18542   0.57904    0.425278    0.481658  
C  0.482428   2.59372  -4.55948   0.235627  -0.00513431  1.35082   
C  0.627089   1.65254  -3.50974   0.369157   1.19142    -0.0202072 
C  1.20685   -1.85392   0.197993 -0.320748   1.24048    -1.30927   
C  1.45308   -2.71454   1.22104  -0.191858  -1.77096     0.132859  
H -0.233633  -2.72189   4.60911   0.0311785  0.0575537  -0.0624077 
H  0.949999  -3.71994   5.42068   0.710709  -0.294219    2.34972   
H -0.0644525 -4.45991   4.25105   0.0780473  0.3146     -0.176475  
H  3.11351   -4.12701   4.89227  -0.756256   0.758905   -0.254953  
H  3.19112   -4.42662   3.21053   0.313265  -0.492265   -0.462913  
H  3.58749   -2.84321   3.73313   0.407098   0.666088    0.224493  
H  0.908951  -0.664934  3.83957  -0.299764  -0.120488    0.0929209 
H  0.178422   0.743665  2.01668   0.0351495  0.717329    0.117299  
H -0.126035   1.18163  -0.325561  0.0048567  0.637103   -0.0102831 
H  2.62857    0.574664 -1.37589   1.21872   -0.533761   -0.432014  
H  2.08108    3.74028  -1.28556   0.148608   0.195855    0.583414  
H  1.60457    5.35004  -2.99468   0.270599   0.903362   -0.00394011
H  0.045034   2.29634  -5.48204  -0.253866  -0.188624   -0.457266  
H  0.226304   0.640079 -3.58513   0.335412   0.403244   -0.219691  
H  1.32011   -2.10903  -0.846579  0.19286   -0.374295    0.0377784 
H  1.64645   -3.77445   0.979438  0.239247   0.666302    0.193324  
36
Energy=-232.251327636 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89034   0.914595   0.849287   -1.45321   -1.45944    -0.140493 
N  5.67828   1.1975     1.59321    -0.438546   0.846375   -0.0843988
C  5.75699   1.67116    2.96491     0.0663134 -0.818277    0.206432 
C  4.4604    0.816254   1.07858    -0.512632  -0.956493   -0.290324 
C  4.20921  -0.528801   0.743076   -0.147847   0.590595   -0.0381927
C  3.00596  -0.862131   0.162794    0.404674  -0.127977   -0.278554 
C  1.98802   0.0560401 -0.0958071  -1.60502   -1.18055     2.49246  
C  0.563461 -0.481306  -0.0476865   1.67706    0.763607   -2.1443   
C -0.430008  0.276072  -0.531237   -0.57384   -1.51322     0.993246 
C -1.7424   -0.252514  -0.875624   -1.37713   -0.159239   -0.428904 
C -2.22523   0.121047  -2.15482    -0.375974  -0.816161    0.780764 
C -3.40213  -0.390599  -2.69117     0.924616   0.479532    0.462308 
C -4.13956  -1.33132   -2.01281     0.447327  -0.251345    0.915433 
N -5.29626  -1.96198   -2.64303    -0.109909   2.33766     1.32675  
O -5.45034  -3.11132   -2.37584    -0.386784  -1.60503    -0.252229 
O -6.09639  -1.21518   -3.19122     0.698447  -0.667501   -0.213524 
C -3.74087  -1.66304   -0.694377    1.03942    0.780768   -0.344282 
C -2.58311  -1.10023   -0.101479   -0.324623   0.103769   -1.13384  
C  2.23449   1.36853    0.309004   -0.857932  -0.223809   -0.707006 
C  3.43669   1.72628    0.833079    0.789159   1.61354    -0.170381 
H  7.48657   0.112607   1.27845     0.134065  -0.208018    0.143253 
H  7.40595   1.80394    0.844114    1.68758    1.92917    -0.0363741
H  6.67678   0.663733  -0.210859   -0.224211   0.0021349   0.719673 
H  4.99718   2.33498    3.42443     0.228233  -0.00135241 -1.24426  
H  5.68906   0.778502   3.57522     0.0248426 -0.531098    0.666662 
H  6.74367   2.05378    3.1293      0.451636   0.594223    0.0569481
H  4.89456  -1.30395    1.04753     0.21068    0.0497221  -0.313155 
H  2.88197  -1.86684   -0.16629    -0.284477  -0.716008    0.0770112
H  0.430444 -1.55278   -0.00550578  0.183224   0.0342678   0.252015 
H -0.285364  1.30555   -0.61953     0.0751625  1.28872    -0.547293 
H -1.62615   0.75884   -2.75625     0.284348   0.48274    -0.289708 
H -3.71127  -0.0300846 -3.63337    -0.326282   0.112236   -0.878001 
H -4.34236  -2.34387   -0.141621   -0.281361  -0.352775    0.332277 
H -2.32712  -1.27913    0.944401   -0.163181  -0.166372   -0.491569 
H  1.42579   2.06189    0.123842    0.293525   0.373317    0.272938 
H  3.6582    2.80158    0.950677   -0.17735   -0.627714    0.328614 
36
Energy=-233.01355914 Properties=species:S:1:pos:R:3:forces:R:3
C  6.33552   2.55297   -0.146139  -1.84      -0.67147    0.512024 
N  5.54378   1.99509   -1.22524    0.303566   0.30704   -0.240076 
C  5.80846   2.38836   -2.59724    1.25594   -0.210744   0.273965 
C  4.36394   1.35096   -0.931137  -1.24042    0.33717    0.572487 
C  3.34519   2.00633   -0.211789   0.014329  -0.482474  -0.439082 
C  2.20812   1.30826    0.127946   0.427081   0.370545   0.380371 
C  1.98062  -0.0227774 -0.222323   0.432941   1.34926   -0.205138 
C  0.726557 -0.62612    0.0575279 -0.0730543 -1.08388   -0.163406 
C -0.316835 -0.160189   0.756573  -0.162542  -1.14691   -0.781825 
C -1.56056  -0.892642   0.868688  -1.15338   -0.390312   0.144584 
C -1.62395  -2.30856    0.855676  -0.592353   0.905569   0.368694 
C -2.80705  -3.00844    1.06773    1.01499    0.597515  -0.0931089
C -3.97968  -2.34894    1.3487    -0.277682   1.34409   -0.543196 
N -5.2019   -3.09226    1.62959    0.11262    2.60624   -0.268091 
O -5.07558  -4.05554    2.31681   -0.154338  -1.54039    0.460606 
O -6.24947  -2.56971    1.27187    0.48787   -0.611463   0.0635268
C -3.97815  -0.933793   1.28083    1.33008   -0.0569356 -0.480652 
C -2.79804  -0.202057   0.996953  -0.473286  -1.28767    0.345713 
C  2.97378  -0.627797  -0.993586  -0.989671  -0.621832   0.400918 
C  4.12654   0.0280753 -1.29173    1.57413   -0.583573  -0.456313 
H  5.95188   3.4989     0.22924   -0.0394577  0.284144   0.0996501
H  7.27987   2.66011   -0.537989   2.2556     0.563634  -0.724492 
H  6.42225   1.847      0.706224  -0.368723   0.225947  -0.485646 
H  5.99531   3.45555   -2.83247   -0.68386   -0.180025   0.650731 
H  6.74912   1.92099   -2.86302    0.621984  -0.293481  -0.349871 
H  5.08479   1.97334   -3.26883   -0.633896   0.0117122 -0.0931608
H  3.39814   3.06932   -0.0371888  0.195489  -0.0571515  0.291394 
H  1.49923   1.79955    0.751829  -0.51011    0.366831   0.150081 
H  0.651917 -1.59914   -0.406361  -0.235469  -0.2439    -0.0071851
H -0.266323  0.799237   1.16338   -0.190121   1.21789    0.606242 
H -0.719507 -2.85545    0.754208   0.470507  -0.334082  -0.159505 
H -2.77489  -4.06103    1.00214   -0.0899208 -0.927493   0.101489 
H -4.89625  -0.42023    1.43642   -0.477233   0.289081   0.0496855
H -2.81277   0.879336   0.849409  -0.153599  -0.447163   0.314523 
H  2.77026  -1.65111   -1.27722    0.391804  -0.0853515 -0.1881   
H  4.96115  -0.549776  -1.72609   -0.549814   0.479633  -0.10784  
36
Energy=-232.632338551 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85311      0.158688   1.03339    0.531412   1.16402   -1.71089  
N  6.10041     -0.207531  -0.150244   2.07166   -0.238591   0.176668 
C  6.79534     -0.227863  -1.42325   -0.0709718 -1.03106   -0.165642 
C  4.72701     -0.269017  -0.0918027 -0.860586   0.719439   0.0421262
C  3.97106      0.856525   0.291001   0.101979  -0.476736  -0.397932 
C  2.60442      0.738327   0.409102   0.804131   0.266026   0.274139 
C  1.90106     -0.436872   0.143956   0.96556    2.14553   -0.39602  
C  0.478109    -0.286301   0.195831  -0.738065  -2.02691   -0.116923 
C -0.378164     0.7279     0.0152274  0.0294916 -0.768107   0.0510134
C -1.81962      0.61253   -0.0026587 -1.26804   -0.314981  -0.136745 
C -2.43817     -0.623411  -0.31709   -0.401465   1.00867    0.690184 
C -3.81822     -0.796131  -0.304685   0.849828   0.149075  -0.054402 
C -4.65718      0.22862    0.0626918  0.583328   2.12354    0.703096 
N -6.10436      0.0857573  0.164522   1.25983   -0.533641   1.63423  
O -6.59801     -0.35239   -0.825658  -1.31992   -0.381012  -1.21836  
O -6.64655      0.259671   1.24813    0.469056   0.303433  -1.03195  
C -4.08526      1.50375    0.295526   1.37796   -0.670728  -0.172665 
C -2.68645      1.71884    0.219596  -0.702353  -0.946474  -0.214662 
C  2.6651      -1.51685   -0.30004   -1.64789   -0.14572    0.40254  
C  4.0202      -1.43493   -0.370109   1.21242   -1.1475     0.0239617
H  7.75341     -0.438708   1.15763   -0.0262863 -0.134734  -0.165253 
H  6.19854      0.0174675  1.81339   -1.19641   -0.431031   2.08236  
H  7.13947      1.23118    1.04771    0.126221  -0.22318   -0.151443 
H  7.90374     -0.218358  -1.44566   -0.734144   0.423577   0.803    
H  6.55854     -1.16653   -1.90983   -0.205796  -0.517913  -0.337016 
H  6.39682      0.532805  -2.06319    0.035144   0.809312  -0.458864 
H  4.43768      1.82569    0.369926   0.129454  -0.0639523  0.356489 
H  2.07098      1.57656    0.791096  -0.362034   0.523994   0.0315983
H  0.0848369   -1.28079    0.350271  -0.729348  -0.218483   0.0874253
H -0.000990286  1.68011   -0.183694   0.510854   1.43398   -0.127106 
H -1.82043     -1.46827   -0.495982   0.260312  -0.425419  -0.29732  
H -4.19908     -1.73788   -0.589907  -0.469515  -0.812747  -0.119088 
H -4.73531      2.31495    0.51969   -0.268192   0.467808   0.133357 
H -2.25213      2.7167     0.303442  -0.343088  -0.369897   0.173849 
H  2.10157     -2.41184   -0.524705   0.322757  -0.279769  -0.10633  
H  4.59399     -2.3646    -0.530227  -0.297303   0.620175  -0.287421 
36
Energy=-232.278920844 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57175   1.17323  -1.79499   -0.653126  -1.87908    -0.697411 
N  6.04833   0.477088 -0.635831   1.31692   -0.200633    0.408413 
C  6.98979  -0.237972  0.205874  -0.818914  -0.144889    0.571109 
C  4.68966   0.318742 -0.486257  -0.81692   -0.410509   -0.541544 
C  3.92512  -0.321883 -1.4812     0.118029   0.339711    0.677195 
C  2.55851  -0.398022 -1.33212   -0.389394   0.0709157  -0.169806 
C  1.86901   0.102561 -0.227535   1.04154   -1.75511     1.41658  
C  0.561951 -0.383642  0.271618  -0.532657   1.02515    -1.76758  
C -0.436065  0.508948  0.230754  -0.759692  -1.42689     0.188018 
C -1.83563   0.169443  0.362622  -1.3609    -0.19709     0.333774 
C -2.26529  -1.1666    0.561081  -0.452977   1.11032     0.212128 
C -3.6008   -1.50438   0.753032   1.08809    0.315081   -0.260248 
C -4.57584  -0.537139  0.804591   0.529024   0.975217   -0.262493 
N -5.9516   -0.900537  1.13188    0.579834   0.47077    -2.4588   
O -6.43414  -0.311292  2.04624   -0.781717   0.220018    1.24521  
O -6.53109  -1.60671   0.317059   0.403557   0.00717083  0.940052 
C -4.20096   0.799238  0.520297   1.14221   -0.562569   -0.0303944
C -2.85557   1.15551   0.252566  -0.667196  -1.13884     0.301495 
C  2.65582   0.670209  0.775437  -0.866831   0.210375   -0.112868 
C  3.99984   0.803073  0.620979   1.27242    1.32871     0.638791 
H  7.59244   0.890323 -2.04201   -0.0356605 -0.138391    0.171534 
H  6.50817   2.16855  -1.54579    0.278739   2.65085     0.201167 
H  5.94027   1.02937  -2.69665    0.258945  -0.197768    0.410795 
H  7.64126   0.289793  0.931262  -0.237738   0.520344   -0.790086 
H  6.41462  -0.898377  0.843816  -0.340628  -0.251895    0.181942 
H  7.56829  -0.883052 -0.423549   0.767669  -0.285621   -0.348682 
H  4.41068  -0.852812 -2.28468   -0.0166706  0.306968   -0.210428 
H  1.99865  -0.801863 -2.14242   -0.422953  -0.551829   -0.353679 
H  0.325432 -1.42433   0.440639   0.631505   0.0436131  -0.0623183
H -0.215426  1.50629   0.0182088  0.232374   1.36697    -0.29348  
H -1.53036  -1.92883   0.640418   0.244341  -0.493682   -0.0769764
H -3.84036  -2.52699   0.853943  -0.323193  -0.846808    0.226164 
H -4.96109   1.54258   0.49783   -0.354979   0.442302   -0.0144599
H -2.57849   2.16383  -0.0603557 -0.295572  -0.339048    0.331752 
H  2.10799   1.03056   1.63513    0.366747   0.0945594   0.220344 
H  4.55059   1.43291   1.3415    -0.144224  -0.678397   -0.225197 
36
Energy=-232.33871298 Properties=species:S:1:pos:R:3:forces:R:3
C  2.28522    0.150037  -5.71705   0.231587  -2.15664     0.225384 
N  3.09106   -0.167198  -4.55437   0.720038  -0.532017   -1.61921  
C  4.29004   -0.963832  -4.73526   0.629545   0.733603   -0.294515 
C  2.5819     0.0365457 -3.29236  -0.998076  -0.44834     0.736493 
C  1.38517   -0.58782   -2.88882   0.618827   0.233145    0.0121006
C  0.866581  -0.304147  -1.64535   0.0256159 -0.106243   -0.946883 
C  1.47238    0.556187  -0.729408 -0.110581  -2.74224    -0.924829 
C  0.786466   0.459339   0.548304  0.786541   2.20545     0.989448 
C  0.487671  -0.495081   1.4395   -0.668387   1.67716    -0.771906 
C -0.135637  -0.195193   2.72251  -0.195537  -0.149504    1.2237   
C  0.286976  -1.00997    3.80257  -0.661534   1.0175      0.0258191
C -0.0964533 -0.77019    5.11787   0.421705  -0.226174   -1.0159   
C -0.8793     0.312091   5.44151   0.0155856  0.959111   -0.803687 
N -1.17425    0.672451   6.82579   0.328896  -2.46741    -1.03513  
O -2.08881    1.4266     6.93052  -0.977912   1.5323      1.00353  
O -0.635592   0.032668   7.71963  -0.0773809  0.818967   -0.601462 
C -1.39716    1.09737    4.38207   0.727916  -0.927067   -0.986394 
C -1.07569    0.828315   3.0282    0.40761   -0.472264    0.927393 
C  2.69141    1.10747   -1.12602  -0.973634   0.45463     1.67176  
C  3.1909     0.882035  -2.37004   0.985603   0.867103   -1.14285  
H  2.87458    0.245102  -6.62616   0.172814  -0.0208084   0.218571 
H  1.82191    1.0355    -5.47599  -1.13339    2.21579     0.136882 
H  1.4798    -0.592352  -5.89761   0.272778  -0.0277664  -0.117904 
H  4.4439    -1.50521   -5.69044  -0.958772   0.174459    0.510003 
H  5.12894   -0.278416  -4.7159    0.69635    0.371029    0.0497952
H  4.43808   -1.61834   -3.90059  -0.127177  -0.652686    0.354507 
H  0.947394  -1.36835   -3.4908   -0.179532   0.238423   -0.217272 
H -0.0854579 -0.715585  -1.40565  -0.457532  -0.435066    0.294447 
H  0.663142   1.49495    0.830847 -0.50992    0.341296    0.879178 
H  0.653005  -1.49379    1.18693   0.352913  -1.38623    -0.0956274
H  0.982789  -1.78813    3.60838   0.277591  -0.551389   -0.122088 
H  0.230378  -1.44818    5.85733   0.328925  -0.405764    0.793945 
H -2.05344    1.8989     4.62227  -0.333846   0.422869    0.0699769
H -1.54747    1.36952    2.20606   0.252614  -0.00403452  0.48482  
H  3.1594     1.75193   -0.394784  0.368893   0.0960359  -0.201392 
H  4.04566    1.49257   -2.71032  -0.259131  -0.647233    0.28929  
36
Energy=-232.402214131 Properties=species:S:1:pos:R:3:forces:R:3
C  5.41715  -0.939978  -3.76775   0.338731  -1.94179    -0.329864  
N  4.83283  -1.80756   -2.76407   1.61318   -0.517801   -1.13944   
C  5.15009  -3.22242   -2.80218   0.653176   0.00251297  0.940353  
C  3.80831  -1.33351   -1.97726  -1.11708    0.301735   -0.049893  
C  2.61684  -0.854891  -2.55705   0.460414  -0.344439    0.609385  
C  1.64249  -0.320644  -1.74412  -0.266496   0.577674    0.20931   
C  1.74627  -0.244395  -0.355044  0.92041   -2.06996    -0.308907  
C  0.687589 -0.0430738  0.609705 -1.08836    1.66719    -0.733039  
C  0.226802  1.2022     0.786898 -0.826175  -2.18713     0.849481  
C -0.900922  1.3951     1.69027  -1.35151    1.19917     0.887999  
C -0.786405  2.28772    2.78532  -0.89141   -0.449784   -0.834499  
C -1.88011   2.68346    3.54803   0.819939  -0.248015   -0.533052  
C -3.1496    2.25503    3.24182  -0.171069  -0.379805   -1.27812   
N -4.33461   2.76347    3.9274    2.43504   -0.0471052   0.943661  
O -5.25534   2.01069    3.88632  -2.01655   -0.364862   -0.0372471 
O -4.22123   3.7573     4.633    -0.225809  -0.528233   -0.887488  
C -3.29512   1.29172    2.21317   1.5021    -0.0287558  -0.076884  
C -2.18423   0.821561   1.46916  -0.06062    0.699118    1.02718   
C  2.90555  -0.78801    0.199752 -0.490314   0.390958    0.308137  
C  3.90143  -1.26963   -0.590303  1.9041    -0.150337    0.225759  
H  6.41338  -0.601446  -3.49246   0.186487   0.00387147  0.130642  
H  4.76313  -0.151421  -3.85286  -1.14092    2.16567    -0.298465  
H  5.47327  -1.41706   -4.76859   0.0564172 -0.0358004   0.458222  
H  5.97913  -3.58276   -3.44404  -0.684465   0.932074   -0.114085  
H  5.47878  -3.50968   -1.81053   0.132603  -0.238037    0.617446  
H  4.2586   -3.78818   -2.98143  -0.574617  -0.501831   -0.509203  
H  2.4169   -1.01626   -3.60454   0.14517    0.311528   -0.0796235 
H  0.796116  0.118856  -2.21699  -0.746671   0.058886   -0.210967  
H  0.19022  -0.860479   1.11171   0.413938  -0.177181   -0.0251207 
H  0.673761  1.98694    0.26446   0.404031   1.21693    -0.334178  
H  0.159135  2.72837    2.98324   0.580972   0.144581    0.194173  
H -1.70225   3.31981    4.37065  -0.0360127  0.673107    0.66755   
H -4.26739   0.91028    2.01303  -0.486611  -0.199832   -0.15896   
H -2.2786    0.0115464  0.743646 -0.176103   0.514782    0.161227  
H  2.95863  -0.743143   1.27874   0.390747  -0.200462    0.00144516
H  4.8749   -1.5017    -0.123746 -0.606658  -0.248624   -0.292939  
36
Energy=-232.135021139 Properties=species:S:1:pos:R:3:forces:R:3
C  4.76921   -3.03109   3.2402    -0.742542   0.97929   -1.57353  
N  3.4467    -3.33665   2.73013   -0.968785   0.343247   0.494472 
C  2.88966   -4.67432   2.84721    0.820181  -0.312371  -0.589125 
C  2.8011    -2.4189    1.93366    0.142051   0.669277  -1.14736  
C  3.3996    -1.94539   0.749419  -0.589266  -0.131468   0.540114 
C  2.75753   -0.973572  0.0152864 -0.0627771  0.572538  -0.170306 
C  1.51707   -0.434801  0.35747   -0.475854  -2.24003    0.0963114
C  0.565082   0.244428 -0.516945   0.994596   2.04718   -0.678163 
C  0.633117   1.58191  -0.547592  -1.43617   -1.19255   -0.345936 
C -0.184817   2.42854  -1.40074   -0.829917   1.39389   -1.33538  
C  0.507884   3.09859  -2.44008   -1.31254   -0.311127   0.324399 
C -0.140899   3.87221  -3.3967     0.256553  -0.366165   0.529501 
C -1.51039    3.98776  -3.40451   -1.37606   -1.22318    1.46036  
N -2.25411    4.71506  -4.4262     0.8431    -1.802     -0.659822 
O -2.02839    5.8834   -4.41323   -0.312727   1.71896   -0.301363 
O -2.87925    4.09073  -5.27345    0.261988   0.555127   1.10288  
C -2.23156    3.40929  -2.33094    1.37185   -0.465331   0.343271 
C -1.58298    2.67544  -1.30649    0.671172   0.331292  -0.875878 
C  0.91394   -0.970003  1.49635   -0.17858    0.678374  -0.371908 
C  1.55689   -1.89002   2.26323   -0.0789475 -0.385729   1.85507  
H  5.57281   -3.33217   2.57204    0.231128  -0.131602  -0.168726 
H  4.82481   -3.52477   4.1402     0.556914  -1.24285    2.0882   
H  4.88475   -1.94951   3.46219   -0.310802  -0.490873  -0.398232 
H  1.83842   -4.91942   2.59432    0.452695   1.22196    0.40357  
H  3.44755   -5.26305   2.12882    0.31063   -0.741916  -0.444415 
H  3.15153   -5.07274   3.80619   -0.190207  -0.22486    0.792128 
H  4.28399   -2.42198   0.357036   0.204261   0.249989   0.200886 
H  3.2764    -0.567822 -0.820929   0.141408   0.121824  -0.756606 
H -0.0677434 -0.262932 -1.23084    0.0443264 -0.334831   0.306498 
H  1.28117    2.07139   0.107363   0.982676   0.723393   0.792453 
H  1.55385    2.94245  -2.53478    0.613505   0.0277671  0.027908 
H  0.453038   4.36964  -4.11301    0.401245   0.383013  -0.772234 
H -3.28541    3.54791  -2.29835   -0.546875   0.0122189  0.102762 
H -2.12179    2.31142  -0.429809   0.050717   0.0515639 -0.537533 
H -0.0577065 -0.55906   1.73313   -0.0552154 -0.26458    0.341184 
H  1.13445   -2.13417   3.25373    0.116263  -0.219428  -0.67545  
36
Energy=-232.344889557 Properties=species:S:1:pos:R:3:forces:R:3
C  1.69707  -5.72861  -0.19691   -1.29974    -0.889779    1.18456   
N  0.700776 -4.82241   0.339454  -0.505137   -1.36479     0.947391  
C -0.544708 -5.36376   0.852595  -0.20176     0.926594    0.0915742 
C  0.869461 -3.46736   0.169724   0.2165      0.736328   -0.71608   
C  0.989787 -2.9122   -1.11952    0.0143022   0.0417214   0.683423  
C  1.23048  -1.5628   -1.24921    0.265096   -0.082034   -0.213119  
C  1.33861  -0.68623  -0.169373  -2.81118     0.692873   -0.293181  
C  0.92637   0.760446 -0.328885   2.40464    -0.747761   -0.114764  
C  1.55492   1.65593   0.44407   -1.56804     0.450615   -0.79706   
C  1.51662   3.09304   0.221195   0.163976    1.72387    -0.0476674 
C  2.773     3.70199  -0.0231542 -1.16256     0.375549   -0.211225  
C  2.90299   5.04611  -0.356272  -0.0719516  -1.06693     0.184403  
C  1.79743   5.84797  -0.510163  -1.47626    -0.236598    0.835869  
N  1.92761   7.24301  -0.911759  -2.16028    -1.29099     0.196751  
O  2.9161    7.5091   -1.51855    1.30612     0.879464   -0.475723  
O  0.95477   7.96292  -0.728107   0.817514   -0.176455    0.0548836 
C  0.53091   5.30181  -0.186286   0.715435   -1.20417     0.376669  
C  0.383011  3.95307   0.223252   0.967122    0.468468   -0.483725  
C  1.14674  -1.24874   1.09317    0.496079    0.982709   -0.132201  
C  0.962702 -2.58718   1.2435     0.540353   -1.12685     1.39944   
H  2.54506  -5.85198   0.47283    0.141674   -0.00987413  0.170666  
H  1.98429  -5.31673  -1.09394    1.18979     0.767666   -2.08194   
H  1.28206  -6.73259  -0.425437   0.00819631  0.52545     0.353536  
H -0.695124 -5.58905   1.92765    0.894376   -0.1325     -0.278265  
H -1.31211  -4.62409   0.657925  -0.321599    0.371111   -0.145809  
H -0.804399 -6.20897   0.248321  -0.10818    -0.761461   -0.086023  
H  0.774245 -3.50819  -1.99221    0.338492   -0.0963061  -0.0408024 
H  1.41117  -1.18896  -2.22937   -0.215874    0.381178   -0.644381  
H  0.438432  1.10026  -1.23109   -0.128219   -0.344245    0.042393  
H  2.06902   1.3237    1.28897    1.02714    -0.331854    0.971138  
H  3.64091   3.09033  -0.0247239  0.517736   -0.330147    0.164286  
H  3.87764   5.42984  -0.483107   0.783472    0.453242   -0.263424  
H -0.32136   5.93519  -0.243962  -0.454044    0.313321    0.00283105
H -0.575018  3.557     0.564869   0.295423    0.265478   -0.381962  
H  1.20918  -0.551244  1.91697   -0.184767   -0.35294     0.312278  
H  1.01686  -3.01278   2.2609    -0.433847    0.190052   -0.564732  
36
Energy=-233.578126874 Properties=species:S:1:pos:R:3:forces:R:3
C  6.56014    0.0344565  1.90015  -1.22155     0.367065   0.557733 
N  5.59524   -1.04318    1.7977    0.771084   -1.4361    -0.0877122
C  6.11524   -2.38081    2.12076   0.866063    1.46438    0.221768 
C  4.34259   -0.891047   1.28395   0.0564057   1.50818    0.130508 
C  3.77943    0.423019   1.20145   0.0808169  -0.610118  -0.151235 
C  2.51197    0.606581   0.696229  1.95957     1.48424    0.306044 
C  1.77122   -0.449132   0.267252 -1.85524     0.290851  -0.15834  
C  0.429578  -0.190265  -0.163854 -0.0736053   0.739267  -0.521633 
C -0.205935   0.978398  -0.415831  0.500964    0.38534    0.367777 
C -1.55187    1.09581   -0.892783 -0.44548     0.089517  -0.742716 
C -2.47353    0.0384345 -0.933433 -0.876711    1.05172   -0.679718 
C -3.73702    0.20048   -1.50074   0.483906   -1.15959    0.26811  
C -4.06316    1.35836   -2.15718   0.105218    0.361668  -0.142813 
N -5.27523    1.51243   -2.89265  -0.151876   -1.49491    1.08658  
O -6.0909     0.605933  -2.72913   0.0484791   0.709569  -0.496726 
O -5.40997    2.48514   -3.58643  -0.347171    0.413905  -0.479132 
C -3.15776    2.40546   -2.14577  -0.187837   -0.160564  -0.161813 
C -1.95806    2.30496   -1.51363   0.212057   -0.0314773  0.531008 
C  2.25845   -1.72142    0.413194  0.742244   -1.61946   -0.106218 
C  3.54827   -1.94883    0.843221  0.166603   -0.551632   0.412165 
H  7.55403   -0.322128   2.11126   0.155376   -0.283132  -0.160318 
H  6.22724    0.631195   2.76503   0.371092    0.304349  -0.175379 
H  6.5448     0.655462   1.00388   0.122362   -0.0308993  0.0144631
H  5.32241   -3.0269     2.32233  -1.33081    -0.960177   0.448008 
H  6.67576   -2.83053    1.29443   0.321464    0.264384   0.160303 
H  6.70753   -2.30766    3.0674   -0.135254   -0.0427027 -0.917711 
H  4.31807    1.2929     1.53081   0.216492   -0.0601842  0.0666741
H  2.16122    1.61946    0.529837 -0.00237625 -0.180296   0.304033 
H -0.0864043 -1.0568    -0.440335 -0.848942   -1.2389    -0.168021 
H  0.276463   1.95725   -0.303306  0.00439946 -0.515327   0.094416 
H -2.2433    -0.923375  -0.590382  0.394155   -0.920519   0.659323 
H -4.43008   -0.633487  -1.53181   0.0843002   0.0923543  0.098537 
H -3.46891    3.23377   -2.72189   0.0769909   1.06166   -0.26297  
H -1.357      3.19917   -1.48902   0.395634   -0.147125   0.0362694
H  1.69712   -2.61102    0.143674 -0.211365    0.307643  -0.105317 
H  3.94632   -2.97043    0.923735 -0.44746     0.547018  -0.245943 
36
Energy=-232.262753837 Properties=species:S:1:pos:R:3:forces:R:3
C -0.377194   5.45474   1.25967    1.1544     -1.16117   -0.134116  
N -0.832269   4.13986   1.67029   -1.38008     0.667983   0.332933  
C -2.0191     4.16457   2.5398     0.063226   -1.13486   -1.32746   
C -0.188476   2.97314   1.38653    0.831713    0.626619  -1.19352   
C  0.786514   2.95389   0.337841  -0.364133   -0.261212   0.641758  
C  1.44584    1.78734   0.0218506  0.527566    2.67987   -0.0219892 
C  1.18741    0.634689  0.69407    0.393938   -2.22163   -1.51858   
C  1.84941   -0.418902 -0.118819  -1.50807    -2.16311    1.42914   
C  1.3453    -1.60905  -0.522005  -1.07068    -0.39021   -3.1968    
C  1.97425   -2.57999  -1.56335    1.03811     0.725396   3.364     
C  1.43869   -3.81176  -1.96961    1.17753     0.358294   0.0583935 
C  2.26376   -4.87926  -2.32204   -1.03024    -0.144452   0.021294  
C  3.62086   -4.79784  -2.14988    0.188747    0.276128  -0.0750171 
N  4.49178   -5.90943  -2.34929   -1.60534    -0.766971   0.153498  
O  3.93522   -7.0056   -2.29997    0.7895      0.347187  -0.173695  
O  5.66031   -5.70387  -2.54408    0.579227   -0.128901  -0.0431439 
C  4.16575   -3.59672  -1.72954    0.137449   -0.174962  -0.346816  
C  3.38837   -2.51067  -1.47428    0.0223093   0.0466052 -0.668018  
C  0.200648   0.612334  1.64445   -0.698659   -0.558213   0.989389  
C -0.432616   1.76909   2.04589   -0.596677    0.246432   0.212864  
H -1.05724    5.97047   0.60309   -0.494036    0.109059  -0.0918591 
H  0.546542   5.25192   0.693537  -0.271099    0.711013   0.356372  
H -0.139817   6.05815   2.13644   -0.0867538   0.101542  -0.00768612
H -1.70195    4.25059   3.52907    0.533735    0.189316   1.95383   
H -2.68689    5.01288   2.35626    0.190327   -0.368954  -0.503422  
H -2.5329     3.17355   2.46113   -0.00464072  1.04123   -0.20643   
H  1.02671    3.83441  -0.229848  -0.0639817   0.0104568 -0.083412  
H  2.26478    1.82999  -0.688187  -0.299484    0.0226927 -0.13975   
H  2.8768    -0.288218 -0.263545   1.16151     0.586025  -0.268853  
H  0.269633  -1.82208  -0.554797   0.269785    0.314376   0.812482  
H  0.409569  -4.003    -1.97981   -1.26222     0.0881112 -0.0315943 
H  1.82875   -5.82653  -2.62245   -0.0115467   0.164368  -0.0351371 
H  5.2086    -3.6432   -1.57105    0.988749    0.478525   0.142724  
H  3.9096    -1.59886  -1.23256   -0.211497    0.0219743  0.23211   
H -0.0946676 -0.285859  2.17845    0.290219   -0.103363  -0.253336  
H -1.19802    1.75089   2.83482    0.621087   -0.235189  -0.380164  
36
Energy=-232.219817256 Properties=species:S:1:pos:R:3:forces:R:3
C  5.83058  -2.68826    2.23847   -1.16266   -0.433807   -0.713506 
N  5.56279  -1.80383    1.12093    1.41933    0.0975859  -0.461692 
C  6.73712  -1.48416    0.29391   -1.49022   -0.452952   -0.75913  
C  4.36337  -1.19229    0.912018  -0.817503  -0.899262    0.876575 
C  3.19457  -1.71612    1.5525     0.590036   0.469616   -0.120958 
C  1.96729  -1.12531    1.3522     1.30774   -1.40228     1.88205  
C  1.83839  -0.0382196  0.546663  -3.01641   -0.446788   -1.27993  
C  0.396542  0.0849067  0.169494   2.0845     3.27903    -1.08281  
C -0.03867   1.07891   -0.640256  -0.267638  -3.04045    -0.733245 
C -1.51436   1.03621   -0.904883  -0.0435987  2.61917    -0.362611 
C -2.42142   0.36883   -1.74213    0.418831   0.986857    0.925209 
C -3.71561   0.849942  -1.9373     0.114951  -0.490718   -0.430015 
C -4.09313   2.0632    -1.42401    0.708779  -0.199207   -0.160901 
N -5.3433    2.66543   -1.75384   -1.11871   -0.729593    1.03898  
O -6.29358   2.23975   -1.09845    0.491088   0.531255   -0.792456 
O -5.37588   3.52591   -2.59298   -0.0904947  0.180467   -0.128745 
C -3.20372   2.74638   -0.612522  -0.831473   0.174284   -0.31296  
C -1.97064   2.24907   -0.327577  -0.474489  -0.415621    0.145876 
C  2.92863   0.428492  -0.139615   0.914471   0.938301   -0.606277 
C  4.18883  -0.082634   0.0860047  0.56158   -0.0638819  -0.299718 
H  6.88439  -2.84738    2.39237    0.251738   0.249604    0.0228474
H  5.38453  -3.6536     1.94848    0.120378  -0.14932     0.512534 
H  5.34871  -2.32459    3.14662    0.12687   -0.00750869  0.0179814
H  7.19685  -0.63521    0.687064   0.986247   1.65603     0.698135 
H  7.49983  -2.26993    0.283839  -0.625597  -0.138183   -0.181682 
H  6.38106  -1.2018    -0.728724   0.464087  -0.687627    0.620419 
H  3.23725  -2.57638    2.19548    0.234836  -0.0932293   0.0277158
H  1.12493  -1.46455    1.94547    0.0727145 -0.188703   -0.280156 
H -0.349021 -0.498938   0.613136  -0.401217  -0.867155    0.745893 
H  0.633744  1.67304   -1.27143   -0.677823  -0.0590751   0.56045  
H -2.15926  -0.482229  -2.29235    0.542762  -1.07178    -0.407566 
H -4.39716   0.324514  -2.59777    0.15934   -0.0792136   0.11702  
H -3.55718   3.69399   -0.309355   0.0794101  0.917784    0.67908  
H -1.38218   2.81205    0.378299   0.353107  -0.0899408  -0.154748 
H  2.88395   1.25618   -0.841078  -0.313033  -0.0868138   0.11008  
H  5.06574   0.320241  -0.440593  -0.671929  -0.00686996  0.288261 
36
Energy=-232.430360372 Properties=species:S:1:pos:R:3:forces:R:3
C  6.55349   -1.32322  -1.78732   -0.848447   0.368419  -0.946302  
N  5.83245   -0.105388 -1.471      0.636347   0.670939   0.0304286 
C  6.59842    1.14049  -1.63334   -1.62316   -0.165071  -0.538218  
C  4.58289   -0.100289 -0.928031  -0.271677  -1.37459   -0.381444  
C  3.77438   -1.27765  -1.03217    0.293403   0.53464    0.346799  
C  2.504     -1.29869  -0.501982   2.02636   -1.77102   -0.540869  
C  1.99184   -0.208804  0.128184  -3.52901   -0.147478  -0.562304  
C  0.505235  -0.363403  0.1773     0.382872   2.71605    2.18419   
C -0.283676   0.578808  0.74563   -2.10343    2.68285   -1.54966   
C -1.81926    0.770939  0.689618   1.78917   -2.87794    1.31201   
C -2.50973    1.56496   1.61801   -0.600777  -0.896999  -0.651635  
C -3.81835    1.26561   1.99539    0.613937   0.82158    0.463723  
C -4.41837    0.10834   1.57268    0.136015   0.359219   0.374878  
N -5.68901   -0.291651  2.0835     0.102727  -0.75454   -1.49968   
O -6.34056   -0.962695  1.28415   -0.188421   0.242093   0.826106  
O -6.01395    0.01271   3.20038   -0.244626   0.213219   0.357993  
C -3.74387   -0.698634  0.672605  -0.524903   0.129089  -0.010625  
C -2.50516   -0.376069  0.213782  -0.112478   0.373151  -0.403193  
C  2.71669    0.95332   0.166747   0.633361   1.33584    0.522171  
C  4.01882    0.999831 -0.283326   0.298108   0.442282  -0.190756  
H  7.59792   -1.25053  -1.53549    0.2915     0.0990609  0.330788  
H  6.47843   -1.4156   -2.88312    0.213942  -0.469872   0.0771269 
H  6.09307   -2.19318  -1.31789    0.257867   0.203263   0.0274501 
H  7.16748    1.29257  -0.773283   1.15325    0.358369   1.63373   
H  7.30469    1.12302  -2.47008   -0.606819  -0.168214  -0.133024  
H  5.87492    1.99267  -1.6844     0.73037   -0.682055  -0.509918  
H  4.12646   -2.16607  -1.52415    0.122361   0.0341509 -0.116108  
H  1.96419   -2.2394   -0.485018  -0.0062972  0.169911  -0.29648   
H  0.0260823 -1.25102  -0.0985812  0.013878  -1.17133   -0.447304  
H  0.0600545  1.59957   0.953999   0.74597   -0.651412   0.387377  
H -2.06599    2.37942   2.10331    0.737363   0.968785   0.332458  
H -4.32979    1.88635   2.72334    0.0896099  0.0170394 -0.120491  
H -4.257     -1.5934    0.44698   -0.168322  -0.886554  -0.629318  
H -2.09618   -1.02199  -0.54584    0.366101   0.0270519  0.127836  
H  2.34524    1.87523   0.60405   -0.25074   -0.261968  -0.00450773
H  4.60813    1.92549  -0.216552  -0.555404  -0.487954   0.196774  
36
Energy=-232.193505428 Properties=species:S:1:pos:R:3:forces:R:3
C -2.19394   -4.23435    2.10111    1.46215    0.323894   0.0573472
N -1.96842   -2.82927    2.37993   -1.0996     0.446549   1.17986  
C -2.83704   -2.23243    3.40703    0.30726    0.991148  -1.72198  
C -1.11227   -2.04287    1.66944    0.92308   -1.04915   -0.756358 
C -0.0923115 -2.66294    0.878281  -0.732203   0.414522   0.154615 
C  0.793497  -1.89383    0.157717  -0.669973  -2.01704   -0.205958 
C  0.720251  -0.536867   0.181247   2.27548    0.831762   0.517893 
C  1.95518    0.16799   -0.22979   -2.51903    1.90331   -2.12666  
C  1.84864    1.18805   -1.11369    0.853923   0.865506   3.27361  
C  3.11491    2.00404   -1.27119   -0.716299   0.0461167 -2.73498  
C  3.67403    3.19353   -0.779626  -0.185503  -1.0291    -0.931751 
C  4.68648    3.85775   -1.47118   -0.344634   0.492246   0.49599  
C  5.06827    3.43993   -2.71924   -0.056631  -0.493395   0.273459 
N  5.99497    4.16909   -3.52162   -0.698708   1.44522    0.263756 
O  5.70315    5.35513   -3.66969    0.620098  -0.756611  -0.0522167
O  6.94982    3.60032   -3.98034    0.207805  -0.0896313 -0.273731 
C  4.512      2.27968   -3.22982    0.680585   0.358408  -0.187009 
C  3.59418    1.56028   -2.53051    0.634399   0.0700336  0.260466 
C -0.194937   0.0773419  0.99525   -1.15825    0.797449   0.411417 
C -1.14879   -0.649059   1.67553   -0.504448  -0.0711084  0.636328 
H -3.02013   -4.63874    2.66094   -0.29147    0.114573   0.0118684
H -1.27699   -4.74157    2.44296   -0.24319   -0.436217  -0.229825 
H -2.3224    -4.4002     1.03098   -0.0881541 -0.0529707  0.022958 
H -3.37904   -2.9875     3.879     -0.79451   -1.3033     0.721568 
H -2.30107   -1.69809    4.19853    0.106342   0.187623  -0.496623 
H -3.58705   -1.59525    2.87433    0.476605   0.0203262  0.661966 
H  0.0151609 -3.73117    0.82699   -0.18433   -0.112      0.0914899
H  1.4726    -2.38922   -0.52787    0.185612   0.0568063  0.307458 
H  2.92424   -0.0510299  0.0965521  0.814223  -0.814013   0.624895 
H  0.885208   1.60818   -1.428      0.700748  -0.296865  -0.0782684
H  3.32924    3.66047    0.0914947 -0.496632   0.242891   1.14051  
H  5.09688    4.78211   -1.07884   -0.0548093 -0.167938   0.0836915
H  4.82203    2.06609   -4.21627    0.122575  -0.722911  -0.865004 
H  3.28098    0.629432  -2.97428   -0.389015   0.0205717  0.126438 
H -0.269617   1.15516    1.10414    0.348617  -0.0768717 -0.212793 
H -1.90371   -0.148556   2.29856    0.507884  -0.139826  -0.444417 
36
Energy=-232.710718795 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0603544   5.21409   2.04251    0.688621    0.48771   -1.10614   
N  1.21998     4.57198   1.80578    0.944619    0.0982728  1.10836   
C  2.42237     5.37841   2.06956   -0.236558   -1.06829   -1.63093   
C  1.34068     3.31312   1.29889   -1.47816    -0.543004   0.311145  
C  0.198802    2.44894   1.30345    0.72264     0.179675  -0.289245  
C  0.293217    1.16825   0.807149  -1.77299     1.32206    0.21769   
C  1.46548     0.698267  0.304974   0.424444   -1.53211    0.0720797 
C  1.56226    -0.678086 -0.0857414 -1.41372    -1.44891   -1.31227   
C  0.580132   -1.49658  -0.531424  -1.47252     1.15761   -0.508416  
C  0.520737   -2.83203  -1.1268     2.46538    -1.10212    0.157661  
C  0.838025   -3.9015   -0.275499  -0.0208354  -0.6614    -1.57438   
C  1.10553    -5.17376  -0.779779   0.311966   -0.0503416  0.861933  
C  1.20005    -5.38244  -2.13089   -0.498321    0.366075   0.0882413 
N  1.60883    -6.63183  -2.68435    1.41992    -0.123937   0.749364  
O  2.75709    -6.95644  -2.38451   -0.921181   -0.173025  -0.371538  
O  0.843904   -7.24961  -3.37637   -0.0712951  -0.164085  -0.279656  
C  0.910974   -4.33323  -2.98641   -0.0355807  -0.738423   0.145814  
C  0.55115    -3.10849  -2.51789   -0.531675    0.880637   0.657426  
C  2.58946     1.47951   0.366259   1.26614     1.04572   -0.155843  
C  2.52709     2.79151   0.784656   0.483661    0.501024   0.411372  
H -0.87367     4.52779   2.20695    0.00859977 -0.092987   0.281244  
H -0.243873    5.72826   1.08498   -0.573193    0.336633   0.285732  
H  0.00306263  5.95141   2.84347    0.00150449 -0.22562   -0.014033  
H  2.14154     6.27763   2.51585   -0.604775    1.4383     0.728452  
H  3.14181     4.90951   2.74912   -0.111551   -0.302725  -0.432042  
H  2.86339     5.64638   1.0766     0.174944   -0.277169   0.751431  
H -0.751411    2.76628   1.69291    0.0188819   0.034322   0.0103694 
H -0.613885    0.5817    0.708405   0.178147   -0.0397891  0.297918  
H  2.53615    -1.04975  -0.169145   1.39552    -0.572557   0.0176392 
H -0.465027   -1.17778  -0.628993   0.21876     0.854543   0.439131  
H  0.937256   -3.78707   0.760273  -0.113159    0.404938   1.13867   
H  1.35982    -5.98384  -0.10457   -0.110328    0.103405   0.00267611
H  1.06399    -4.56906  -4.00415   -0.2112      0.287663  -1.07296   
H  0.265687   -2.38054  -3.25957    0.165168    0.409984   0.186339  
H  3.56822     1.14566   0.0350792 -0.256843   -0.285917  -0.0706328 
H  3.42551     3.42496   0.797303  -0.455026   -0.506162  -0.10261   
36
Energy=-232.278044448 Properties=species:S:1:pos:R:3:forces:R:3
C -1.96389   -0.758084 -4.81125   0.572938    1.03369    -0.873225 
N -0.571967  -0.477599 -4.51354   0.470828   -0.186911   -0.512693 
C  0.342148  -0.401801 -5.66367  -1.72327     0.526552    0.0266161
C -0.0988734 -0.434177 -3.23663  -1.17997     0.0984253   0.719948 
C -1.02503   -0.269574 -2.15688   0.607182   -0.363667   -0.282207 
C -0.575405  -0.212083 -0.856909 -2.13842    -0.567013   -1.19103  
C  0.749767  -0.309462 -0.571076  0.523867    1.97287     2.52708  
C  1.05497    0.246813  0.777917  2.6389     -2.48508    -0.397512 
C  2.17554   -0.158283  1.42085   2.96187     2.52071     0.260776 
C  2.82301    0.582092  2.62899  -2.75037    -2.31259    -0.0286019
C  4.0617     0.321941  3.23489  -1.04494     0.421151    0.448678 
C  4.25372    0.515106  4.60248   0.773296   -0.183138   -0.516218 
C  3.19837    0.833994  5.41644  -0.211262   -0.139415   -0.13742  
N  3.31081    0.871084  6.83766   1.51959     0.666916   -0.398936 
O  4.36817    1.34322   7.25342  -0.723022   -0.469317    0.176324 
O  2.39224    0.468941  7.5011   -0.34842    -0.0641225   0.428453 
C  1.96341    1.07386   4.83882   0.144024    0.0944182   0.378347 
C  1.77512    0.987864  3.49489   0.356107    0.655658    0.0736156
C  1.65875   -0.384848 -1.59356   1.19376    -0.548433   -0.879619 
C  1.25238   -0.520441 -2.90381   0.194809    0.12941    -0.39183  
H -2.14515   -1.81354  -4.9239   -0.112213   -0.534905    0.141252 
H -2.12071   -0.284172 -5.79398  -0.369744   -0.131597    0.271932 
H -2.64407   -0.315508 -4.08278   0.141371   -0.135564   -0.283159 
H  1.32681   -0.399361 -5.32149   1.43211     0.0515608   0.422578 
H  0.253008  -1.26053  -6.33739  -0.386235    0.27036    -0.0112695
H  0.187198   0.580111 -6.1776   -0.125734   -0.827649    0.0125821
H -2.08301   -0.182067 -2.32516   0.00996034 -0.0425034  -0.0527794
H -1.3055    -0.213059 -0.054673  0.0818737   0.327101   -0.0953541
H  0.42567    0.883095  1.31892  -1.13376     0.606309   -0.105713 
H  2.98273   -0.710813  0.924188 -0.765484   -0.247714   -0.0283511
H  4.87559   -0.071674  2.70724   0.817121   -0.381453   -0.884769 
H  5.21638    0.297017  5.0525   -0.0618941   0.0734018  -0.131947 
H  1.19989    1.25685   5.54477  -1.02409     0.338647    0.276256 
H  0.801136   1.27258   3.13187   0.0322113  -0.256951   -0.120433 
H  2.73312   -0.408614 -1.43768  -0.181328    0.0957147   0.324096 
H  1.98594   -0.617232 -3.71689  -0.191661   -0.00487752  0.834534 
36
Energy=-232.760298323 Properties=species:S:1:pos:R:3:forces:R:3
C  5.26513  -2.97208    2.48647   0.821231   0.920231    0.932834 
N  4.59479  -1.78146    2.97471   0.123103   0.753718    0.423193 
C  4.99496  -1.25408    4.2889   -1.68909   -1.08901    -0.244305 
C  3.54323  -1.22251    2.31288   0.0486614 -0.570348   -1.45661  
C  3.32842  -1.55936    0.937706 -0.0997873  0.141026    0.764635 
C  2.28008  -1.00256    0.24031   1.6814    -1.87483    -0.17357  
C  1.43079  -0.12572    0.837902 -0.0390248  1.00512    -1.38461  
C  0.454931  0.361234  -0.109086 -0.174781   0.708357   -0.250677 
C  0.500908  0.816897  -1.38321  -0.335368  -1.69141     1.66646  
C -0.775482  1.20409   -1.96897   0.621848   0.882509   -1.84799  
C -2.08757   0.712801  -1.89019   0.569978   0.895356   -0.542357 
C -3.10425   1.23106   -2.6916   -0.127837  -0.71291     0.525582 
C -2.82048   2.14122   -3.67602  -0.0974826  0.0390549   0.601715 
N -3.81886   2.57767   -4.59696   0.94552   -0.359714   -1.10028  
O -3.47467   2.4553    -5.77184  -0.609234   0.373998    0.547793 
O -4.8669    3.00896   -4.19539  -0.357211  -0.00904914  0.0633958
C -1.5267    2.62191   -3.78267  -0.54407    0.00771323 -0.461355 
C -0.538731  2.20398   -2.94707  -0.363467   0.0837173   0.108684 
C  1.66661   0.27258    2.12754  -0.391359   0.307538    1.33116  
C  2.65686  -0.312398   2.88746   0.4857     0.208157    0.423508 
H  4.6907   -3.86362    2.6728   -0.385015  -0.388186   -0.091414 
H  6.17524  -3.02397    3.1061   -0.0728301 -0.304737   -0.461367 
H  5.54607  -2.89501    1.4356   -0.0188898 -0.0101594   0.189277 
H  6.02852  -1.33398    4.39851   1.8227    -0.176246    0.0254109
H  4.75054  -0.197467   4.44085  -0.257834  -0.469945   -0.176368 
H  4.5455   -1.92652    5.06226   0.0590235  0.784504   -0.137584 
H  3.97166  -2.24274    0.41374   0.0478557 -0.0902288   0.116231 
H  2.06772  -1.36959   -0.758099  0.183238   0.235103    0.0380679
H -0.495304  0.323404   0.325861 -1.62499    0.406186    0.537883 
H  1.40773   0.777934  -1.99938  -0.554263   0.441919    0.406688 
H -2.35304  -0.0887398 -1.27147  -0.0587791 -0.855052    0.929332 
H -4.10937   0.828863  -2.62262   0.135048   0.0340231   0.132835 
H -1.38895   3.27406   -4.60154   0.580055   0.784717   -0.541625 
H  0.41438   2.69553   -3.05408   0.204372  -0.289425    0.128761 
H  1.06143   1.0107     2.64529  -0.163624  -0.0309349  -0.362035 
H  2.81808  -0.0147445  3.9334   -0.364797  -0.0907606  -0.661297 
36
Energy=-232.868943342 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73183  -1.64795   -0.322405  -0.880776     0.126969    1.32094   
N  6.0344   -0.376143  -0.272028   1.31632      0.730346   -0.754749  
C  6.90586   0.799622  -0.424224  -1.30412     -0.210005   -1.17364   
C  4.70222  -0.242177  -0.0198823 -0.234242    -1.47601    -0.380599  
C  3.85299  -1.38909   -0.138666   0.371781     0.500608    0.291734  
C  2.50135  -1.282      0.100101   2.18315     -1.96752     0.229965  
C  1.94611  -0.0922845  0.451582  -3.17444     -0.291379   -1.38405   
C  0.477089 -0.267269   0.24626    1.03971      3.15709     1.05892   
C -0.396527  0.740943   0.0150785  0.439086    -1.1149     -0.198728  
C -1.80894   0.463195   0.135648  -0.841901     1.39476    -0.726624  
C -2.5318   -0.738455   0.084293  -0.590289     1.08547     0.238463  
C -3.9253   -0.748038   0.134989   0.497674    -0.827266   -0.187752  
C -4.63231   0.425328   0.0984598  0.243712     0.181326   -0.232341  
N -6.05239   0.456733  -0.0295002 -0.0127553   -1.05418     1.36742   
O -6.65194  -0.238728   0.78944   -0.00946649   0.417127   -0.799463  
O -6.54267   1.14869   -0.881836  -0.3018       0.312025   -0.231023  
C -3.93567   1.62122    0.127371  -0.516196    -0.163546   -0.216779  
C -2.57725   1.655      0.177881  -0.0612463   -0.178337    0.263312  
C  2.72645   1.03331    0.490794   0.419037     1.37148     0.34586   
C  4.09402   0.961844   0.332978   0.485964     0.420802   -0.206815  
H  6.51702  -2.24161   -1.19473   -0.000399856 -0.0558605  -0.543701  
H  6.3324   -2.18345    0.554306   0.454704    -0.385035   -0.17055   
H  7.80522  -1.5004    -0.198905  -0.245847    -0.0274267  -0.0878156 
H  7.05929   1.22207    0.516332   0.355759     0.865365    1.78927   
H  7.89899   0.564188  -0.821131  -0.594262    -0.114654   -0.310899  
H  6.36065   1.5686    -1.0273     0.691517    -0.606757    0.0525315 
H  4.23725  -2.35313   -0.418433   0.245412     0.00446429 -0.0566044 
H  1.90534  -2.18797    0.125157   0.12224      0.115336   -0.311266  
H  0.050716 -1.20091    0.446433  -0.129236    -1.14163     0.343358  
H -0.085705  1.73123   -0.340219  -0.183246    -0.490416    0.593569  
H -2.06979  -1.66907   -0.0432225  0.744446    -0.967142   -0.0105845 
H -4.46483  -1.6877     0.0824506  0.144334     0.059302    0.0720734 
H -4.55768   2.46987    0.0395465 -0.16711      1.10239     0.0883963 
H -2.12919   2.62976    0.280804   0.337777    -0.0863811  -0.160059  
H  2.33712   2.02322    0.708999  -0.290937    -0.241005   -0.00261708
H  4.71966   1.8632     0.40167   -0.554352    -0.445422    0.090858  
36
Energy=-232.147868649 Properties=species:S:1:pos:R:3:forces:R:3
C  5.76814   -3.46422    0.556324   0.486515  -0.174152   -1.37428  
N  5.44204   -2.34349   -0.305352   0.688185   0.272391   -0.229087 
C  6.51622   -1.861     -1.18714   -0.401208  -1.6818      0.347387 
C  4.25936   -1.67443   -0.206145  -0.883963  -0.812886    0.736573 
C  3.16124   -2.29902    0.468187   0.593909   0.6625     -0.195921 
C  1.95105   -1.65143    0.575288   0.717928  -1.42774     1.10244  
C  1.77258   -0.412251   0.046289  -1.52501   -0.0340779  -1.30796  
C  0.398924   0.0560891 -0.174515   0.0655929  2.46282     2.43254  
C -0.0803943  1.06462    0.591157   0.341212   2.73752    -2.32445  
C -1.26004    1.93385    0.0767536 -0.40152   -2.39952     2.37036  
C -1.59947    3.28394    0.253392  -0.45433   -1.1095     -0.102593 
C -2.93059    3.69856    0.279583   0.786024   0.610007    0.184699 
C -3.94727    2.77972    0.270475   0.329543   0.472589    0.129326 
N -5.30295    3.18041    0.463049  -0.182897  -1.55012    -0.660696 
O -6.1124     2.36317    0.0263766 -0.156064   0.848492    0.424825 
O -5.555      4.21421    1.02285   -0.146948   0.387096    0.0657645
C -3.63054    1.44079    0.118032  -0.503998   0.251474   -0.207016 
C -2.34318    1.02172   -0.0087729 -0.281399   0.32724    -0.721287 
C  2.7838     0.168354  -0.673267   1.10537    0.892638   -0.424909 
C  4.03417   -0.407744  -0.743625   0.469869  -0.118275   -0.331691 
H  6.21929   -3.14268    1.47969    0.0395805  0.179758    0.548861 
H  6.53143   -4.01723   -0.0150772 -0.245266  -0.203438    0.375546 
H  4.91156   -4.11369    0.73976    0.292737   0.111537   -0.0436926
H  6.28699   -0.896982  -1.51082   -0.250108   1.40271    -0.507645 
H  7.48593   -1.79343   -0.682807  -0.175957  -0.441133   -0.0487998
H  6.53967   -2.50161   -2.10439    0.350997   0.200606    0.713768 
H  3.24451   -3.27952    0.900604   0.0645455  0.032103    0.025496 
H  1.17934   -2.09294    1.19671   -0.0728326 -0.0865799  -0.330928 
H -0.242707  -0.289332  -0.92455   -0.239182  -0.787808   -1.07402  
H  0.536306   1.60862    1.31729   -0.192124  -0.569241   -0.185809 
H -0.882601   4.02791    0.421851   1.0709     0.687775    0.0527071
H -3.17102    4.74584    0.428635   0.111933  -0.0887981  -0.0985147
H -4.46974    0.802914   0.178636  -0.498181  -0.96445    -0.131345 
H -2.20201   -0.0284499 -0.205532   0.248811  -0.00809767  0.29593  
H  2.68898    1.12987   -1.16886   -0.378728  -0.102417    0.147754 
H  4.85238    0.0805323 -1.29199   -0.77394    0.0207813   0.346654 
36
Energy=-233.299350986 Properties=species:S:1:pos:R:3:forces:R:3
C -2.92375    -5.41043  -1.38739   -0.390589   0.499177  -0.324937 
N -2.57663    -4.71185  -0.178761  -1.55458   -2.23976    0.626207 
C -2.38658    -5.4944    1.04037    0.958815   0.0376916 -0.391754 
C -2.10665    -3.43998  -0.220256   0.728956   2.11345    0.173683 
C -2.96747    -2.32649  -0.320747   0.05789   -1.16251    0.322207 
C -2.52539    -1.04495  -0.233307   0.184079   0.63853    0.048594 
C -1.16046    -0.753718 -0.116448   0.226562   0.405056   0.31195  
C -0.626401    0.59636  -0.0495631 -0.63518   -0.463125   0.0310014
C -1.28422     1.77054  -0.0958383 -0.328554  -0.169052  -0.0515547
C -0.669621    3.06549  -0.0207923 -0.314787   0.564943   0.457243 
C  0.698439    3.27121   0.238831  -0.168973   0.219518  -0.0464726
C  1.16629     4.55095   0.418737   0.225277   0.467048   0.13414  
C  0.291019    5.65637   0.339746   1.48574   -0.360588   0.251442 
N  0.772316    6.98044   0.585577  -0.306812   0.152454  -0.114882 
O  1.95889     7.17568   0.721142   0.385795  -0.230366   0.0313003
O -0.0665039   7.86055   0.645875  -0.0734868  0.117869   0.0120084
C -1.03475     5.47788   0.0550357 -0.729767  -0.534453  -0.40363  
C -1.52057     4.19743  -0.0911867  0.671845  -0.293281  -0.134767 
C -0.274894   -1.84084  -0.0268523 -0.158874   0.442291  -0.203311 
C -0.75158    -3.1282   -0.059972   0.237077  -0.131998  -0.721068 
H -2.04367    -5.52677  -2.0177     0.293515  -0.593022  -0.0978274
H -3.57669    -4.76808  -1.9716    -0.401533   0.171002  -0.171998 
H -3.46581    -6.35608  -1.22578    0.522868   0.41668    0.152318 
H -2.75877    -6.54082   0.941467   0.201887   0.99921   -0.0266167
H -1.29789    -5.50667   1.21372   -0.127902  -0.443483   0.407648 
H -2.8441     -4.99077   1.90258   -0.112344  -0.180898  -0.270073 
H -4.01323    -2.52458  -0.344193  -0.610505  -0.0874413 -0.220734 
H -3.26479    -0.255157 -0.205567   0.173388   0.0677838 -0.155865 
H  0.430655    0.595953  0.0790977  0.620299   0.142895  -0.0471669
H -2.37159     1.83431  -0.157577   0.280097  -0.347485  -0.134347 
H  1.38243     2.43352   0.328818  -0.18101    0.216111  -0.0785911
H  2.22192     4.72232   0.643557  -0.419769   0.0552209 -0.071128 
H -1.67685     6.3185   -0.118656  -0.140185   0.259336   0.23188  
H -2.56549     4.08505  -0.292647  -0.28649   -0.247446  -0.079062 
H  0.805984   -1.70036   0.0210847 -0.372521   0.170411   0.0111373
H  0.00356734 -3.87085  -0.220878   0.0597784 -0.671773   0.543026 
36
Energy=-232.251707507 Properties=species:S:1:pos:R:3:forces:R:3
C -7.05446  -0.0311669  0.174472  -0.569909   0.686317   0.364826  
N -5.98654   0.271157   1.09159   -1.46807    0.0388145  0.416008  
C -6.24912   0.355526   2.52746    0.166794   0.178555  -0.356953  
C -4.7076    0.0688722  0.687055   2.49605   -0.335166  -0.400144  
C -4.00508   1.02246   -0.0798249 -1.02952   -0.181008   0.805507  
C -2.68698   0.895682  -0.383066   0.732926  -0.0366541 -0.0511116 
C -1.96274  -0.24442   -0.0126985  0.381371   0.487555   0.24312   
C -0.535261 -0.399891  -0.257051   0.307228   0.295493  -0.307529  
C  0.420642  0.517011  -0.500182   1.31857    3.04179    1.75166   
C  1.94135   0.525778  -0.437048  -1.85301   -3.22695   -1.93576   
C  2.93787   1.50541   -0.60612   -0.981922  -0.124835   0.159713  
C  4.18995   1.12847   -1.02944    0.590572  -0.320891  -0.130322  
C  4.48523  -0.227856  -1.28923    0.380367   0.777726  -0.00254498
N  5.76372  -0.632575  -1.78685    0.368821   0.867802   0.0302329 
O  6.02005  -1.80123   -1.96847   -0.355549  -0.228951   0.0973251 
O  6.54979   0.271217  -2.00388    0.317373   0.117446  -0.108624  
C  3.53934  -1.19706   -1.09809   -0.779523  -0.51873    0.6551    
C  2.27131  -0.826096  -0.70894    1.42959    0.256512   0.301413  
C -2.63711  -1.21958    0.74121    0.427465   0.0693025 -0.596315  
C -3.95476  -1.04211    1.08461   -0.228304  -0.467208  -0.566837  
H -6.75676   0.134684  -0.859562   0.31553   -0.444373   0.0977336 
H -7.81591   0.723985   0.348253  -0.537401   0.127499   0.0627542 
H -7.53307  -1.01097    0.333001   0.363634  -0.0088196 -0.210348  
H -5.77696  -0.451515   3.13496   -0.388644   0.42024   -0.452183  
H -5.82145   1.32999    2.81553   -0.0370318 -0.320348   0.366807  
H -7.33016   0.41084    2.71356    0.386104  -0.257263  -0.106818  
H -4.51735   1.92547   -0.315547  -0.344307   0.44877   -0.344384  
H -2.19886   1.72611   -0.876388   0.108541  -0.223528  -0.148547  
H -0.279422 -1.43354   -0.262877   0.309326  -0.669855   0.265198  
H  0.235503  1.59055   -0.44123   -1.22992   -0.0439353 -0.20702   
H  2.72372   2.55566   -0.436475  -0.0403222 -0.178662   0.00443902
H  4.96563   1.88207   -1.18652   -0.267664  -0.356621   0.0401129 
H  3.79227  -2.23525   -1.18335    0.133458  -0.238789  -0.351659  
H  1.54467  -1.6021    -0.587     -0.0731277 -0.0334629 -0.00263253
H -2.15827  -2.15614    1.03087    0.0622786  0.371643  -0.142608  
H -4.436    -1.9279     1.4472    -0.41177    0.0305822  0.760396  
36
Energy=-231.271458622 Properties=species:S:1:pos:R:3:forces:R:3
C -6.04364  -3.12189    -0.726971     0.432021   0.0806749  -0.164417 
N -5.62747  -2.15055     0.249479    -1.7553    -0.037353    0.57174  
C -6.22411  -2.14787     1.58426     -0.437438  -0.763366   -0.680758 
C -4.47703  -1.44928     0.0915563    2.05471    1.49546    -0.234296 
C -4.40192  -0.310982   -0.738873    -0.682043  -0.880573    0.877198 
C -3.29759   0.477095   -0.808278     1.65104    1.09355     0.109942 
C -2.12834   0.152445   -0.108998     1.88363   -2.35892     2.12396  
C -0.726796  0.676641    0.0703907   -0.993961   1.68498    -1.86987  
C  0.551599  0.255145    0.0301233   -0.979035  -1.41891    -2.7376   
C  1.71815   1.061      -0.444005     0.0629566  0.810917    2.93745  
C  2.62377   1.08512    -1.52131     -1.09809   -0.648146    0.566314 
C  3.76465   1.84571    -1.42707      0.640814   0.661978    0.350382 
C  4.03163   2.60429    -0.266219    -0.0209519 -0.468339   -1.42255  
N  5.241     3.35838    -0.147161     0.962802   0.110755    0.152543 
O  5.43202   4.31815    -0.859053    -0.31725   -0.0725822  -0.234829 
O  6.03751   2.96913     0.68705     -0.284381  -0.00869136  0.0246693
C  3.14668   2.61935     0.776486    -0.433249   0.145746    0.321269 
C  2.01834   1.83258     0.707046     0.625623   0.528247   -0.935174 
C -2.16599  -0.983145    0.717506    -0.775099  -0.438605   -0.381353 
C -3.31292  -1.73185     0.815514     0.0879048 -0.791414   -0.357218 
H -5.84263  -4.12012    -0.341641    -0.482009  -0.417201    0.0980094
H -5.3847   -3.03945    -1.58677      0.0662918  0.258515   -0.212719 
H -7.07361  -3.00369    -1.10035      0.185495  -0.0519711   0.460275 
H -6.53027  -1.13154     1.92578      0.393813  -0.661047   -0.347093 
H -7.1192   -2.78036     1.46501      0.104353   0.372557    0.366859 
H -5.58012  -2.63825     2.32667     -0.0214766  0.280629    0.0267539
H -5.29826  -0.00936589 -1.22776     -0.3939     0.113435   -0.479139 
H -3.36434   1.39281    -1.38122      0.250384  -0.0219391  -0.16221  
H -0.932847  1.72057     0.0295327    0.925319   1.41405    -0.23104  
H  0.8227   -0.801193    8.01579e-05 -0.474126  -0.0875347   0.0580377
H  2.44954   0.489304   -2.41143     -0.0672359  0.0982006   0.177556 
H  4.48684   1.85491    -2.24721     -0.289016   0.0282037   0.325962 
H  3.28923   3.28085     1.60786      0.254084   0.0116437   0.332253 
H  1.35331   1.84679     1.54525     -0.241827  -0.0839966   0.128823 
H -1.28525  -1.32943     1.26038     -0.281056   0.287591   -0.243993 
H -3.17278  -2.68976     1.27427     -0.553796  -0.266539    0.68426  
36
Energy=-231.959954407 Properties=species:S:1:pos:R:3:forces:R:3
C -6.6091    0.572442  -2.28943   -0.211527   0.339893  -0.888206 
N -5.36003   1.28772   -2.31527   -0.925901   0.661415  -0.115618 
C -5.33502   2.73531   -2.52068   -0.187535  -0.361421  -0.338556 
C -4.26853   0.715805  -1.74801    2.23041   -0.861909   1.03424  
C -3.47153  -0.222764  -2.43711   -1.03139    0.973099   0.0603194
C -2.30571  -0.706887  -1.93517    1.43203   -0.527548   0.83639  
C -1.86542  -0.355574  -0.652891   0.952057   3.22212    1.42467  
C -0.574764 -0.508482   0.109166  -0.436692  -1.65726   -1.36703  
C  0.351683  0.14978    0.831633  -2.63601   -0.488197  -0.0793165
C  1.4118   -0.556733   1.52794    1.61586    0.801505  -0.0218143
C  1.4004   -1.65043    2.41395   -0.389891   0.582159  -0.621152 
C  2.57631  -2.06003    2.99571    0.869108  -0.120302   0.259004 
C  3.79108  -1.39956    2.70867   -0.896525  -1.10626    0.490036 
N  5.00596  -1.79471    3.35154    0.552484   0.0438728  0.555901 
O  5.39009  -2.9395     3.27182   -0.329021  -0.207829  -0.132866 
O  5.59669  -0.927253   3.96832   -0.117654   0.0714187 -0.227873 
C  3.82649  -0.356655   1.82454   -0.151919   0.402959  -0.472182 
C  2.64841   0.084688   1.26389   -0.210571  -0.759075   0.42375  
C -2.64369   0.567808   0.0652673 -0.591668  -0.0668926 -0.348339 
C -3.78873   1.08727   -0.486691  -0.680432  -0.583488   0.599263 
H -6.45697  -0.500586  -2.18539    0.173563   0.170906   0.498892 
H -7.035     0.677696  -3.2833    -0.48923    0.112208  -0.361282 
H -7.35028   0.973197  -1.57931    0.31593   -0.233788   0.157015 
H -4.5991    3.2813    -1.88538   -0.610741  -0.5953    -0.349222 
H -5.05115   2.8366    -3.58115    0.0815582  0.507295   0.188127 
H -6.34222   3.16048   -2.4151     0.31102   -0.0634262  0.222508 
H -3.75253  -0.453342  -3.43774   -0.214218  -0.337628  -0.491799 
H -1.70007  -1.33389   -2.5765     0.0953321 -0.117679   0.162472 
H -0.461694 -1.55468   -0.0539781  1.30133   -1.17158    0.453785 
H  0.256312  1.20551    1.08969    0.116765  -0.195968  -0.427251 
H  0.473587 -2.15493    2.66726    0.128105   0.137403  -0.160675 
H  2.57713  -2.89323    3.70286    0.0566762  0.323945  -0.268812 
H  4.76017   0.0713107  1.51768    0.263631   0.23571    0.156528 
H  2.70153   0.915645   0.591769  -0.196929   0.201745  -0.230523 
H -2.39453   0.859263   1.08669    0.128413  -0.165172  -0.419093 
H -4.42443   1.58897    0.214629  -0.316419   0.833082  -0.201302 
36
Energy=-232.332060053 Properties=species:S:1:pos:R:3:forces:R:3
C -5.80979    3.00338   -1.83118  -1.01568    -0.329091  -0.605968  
N -5.63026    1.64386   -1.38882  -0.436062   -0.197295   0.630756  
C -6.65157    0.610454  -1.55372  -0.312668    1.14447   -0.170837  
C -4.3702     1.22095   -1.11745   2.25607    -1.0199     0.655006  
C -3.72752    1.51716    0.103279 -1.06076    -0.134857  -0.537648  
C -2.5206     0.995308   0.444521  0.657167   -0.270131   0.173068  
C -1.80172    0.185847  -0.444018  0.258759   -0.107534   0.00626427
C -0.485013  -0.361626  -0.162127  0.56249    -0.241188   0.992216  
C  0.312929  -0.134111   0.89858   0.104573    0.971285   2.62556   
C  1.55347   -0.670626   1.56965  -0.190171   -1.57122   -3.74601   
C  2.73162    0.0573822  1.82121  -0.592103   -0.0570668  0.0491159 
C  3.93419   -0.605167   1.88306   0.469548   -0.363402   0.220212  
C  3.99654   -2.00445    1.70305   0.828665    1.28825    0.267679  
N  5.25705   -2.67998    1.70876  -0.0708463  -0.379089  -0.0266438 
O  6.2764    -2.05392    1.89159   0.0919253   0.398339   0.0663757 
O  5.22906   -3.88298    1.52475   0.0428913  -0.0879127 -0.0114967 
C  2.85813   -2.73229    1.49124  -0.932565   -0.245963   0.435865  
C  1.65256   -2.07377    1.39155   0.493614    0.356849   0.551073  
C -2.40862   -0.117737  -1.6743    0.469167    0.145962   0.361058  
C -3.65492    0.375225  -1.97317   0.238645    0.509503  -0.460998  
H -6.59492    3.4787    -1.24553   0.169796    0.412633   0.40978   
H -6.24123    2.92384   -2.82506  -0.043607    0.30855   -0.689369  
H -4.90497    3.62544   -1.92369  -0.317432   -0.669804   0.513431  
H -6.5409    -0.244837  -0.846948  0.212614    0.848759  -0.572651  
H -7.58911    1.14802   -1.33578   0.00541594 -0.484237   0.0184191 
H -6.71541    0.260333  -2.5928    0.0613046  -0.231133   0.0996619 
H -4.28328    2.07608    0.818921 -0.218554    0.499369   0.353258  
H -2.15278    1.1824     1.44499   0.212562    0.0369562 -0.145538  
H -0.177872  -1.06      -0.905004  0.4683     -0.419202  -0.46242   
H  0.0231913  0.517183   1.72448  -1.05282     0.802537  -0.605668  
H  2.70813    1.13616    1.9368   -0.0931222  -0.186665  -0.0770889 
H  4.85875   -0.048463   2.05494  -0.307785   -0.291651  -0.0961378 
H  2.88782   -3.8036     1.4688    0.159428   -0.253414  -0.283096  
H  0.780314  -2.66479    1.20462  -0.360916    0.0553792 -0.127304  
H -1.89727   -0.703999  -2.43926   0.00439511  0.13597    0.385838  
H -3.92504    0.286154  -3.00601  -0.76224    -0.374045  -0.195753  
36
Energy=-231.282964545 Properties=species:S:1:pos:R:3:forces:R:3
C  0.12069    5.61151   0.889556    0.87861    0.188316   -0.221683 
N -0.192701   4.83747  -0.284285   -0.219924   1.60999    -0.313968 
C  0.284331   5.25459  -1.60179    -0.350352  -0.287556    0.3336   
C -0.63176    3.56312  -0.131021   -0.836738  -2.22923    -0.0365995
C -1.96949    3.26751   0.206735    0.955037   0.758865   -0.48581  
C -2.45738    2.00005   0.237264   -0.595628  -1.82752    -0.084163 
C -1.62633    0.896046  0.00913719  3.42998   -1.8069     -1.47758  
C -1.71746   -0.610023 -0.100416   -2.63972    0.988588    1.04678  
C -0.991498  -1.74102  -0.0144027   1.71055    0.572917    2.83552  
C -1.43387   -3.09493   0.4764     -1.2293     0.604529   -3.13166  
C -1.0046    -4.08784   1.37705     0.246677   1.07404    -0.41535  
C -1.49445   -5.36626   1.25597    -0.374117  -0.618369   -0.20531  
C -2.42498   -5.68899   0.243923    0.487423  -0.339954    0.607434 
N -2.8995    -7.02625   0.0635698   0.37639   -0.369045    0.797338 
O -3.61414   -7.31327  -0.869895   -0.0526764  0.375884   -0.205986 
O -2.53475   -7.82764   0.904161    0.0120114 -0.317846    0.115797 
C -2.87869   -4.72952  -0.618735   -0.379562   0.879136   -0.237206 
C -2.36707   -3.45393  -0.528892   -0.428503  -1.00592     0.804644 
C -0.284656   1.15587  -0.317207    0.22149    1.12678     0.309177 
C  0.171585   2.4485   -0.3982      0.612861   0.0575275   0.654021 
H  0.153528   6.6653    0.617899   -0.510678   0.16037     0.192562 
H  1.15256    5.37565   1.13425     0.586461  -0.0774872   0.61225  
H -0.475487   5.41879   1.796      -0.136297   0.00480151 -0.80544  
H  1.1807     4.70122  -1.96731    -0.440197   0.401211    0.308422 
H -0.568679   5.05498  -2.27111     0.452413   0.00835572 -0.159081 
H  0.455959   6.33937  -1.61393     0.140011  -0.427216    0.116236 
H -2.63306    4.09233   0.319622   -0.391661   0.403518    0.290056 
H -3.52042    1.87043   0.393462   -0.0129972 -0.19269     0.169475 
H -2.78042   -0.672615 -0.110903   -1.2272    -1.40842     0.226665 
H  0.0963021 -1.73763   0.0688214   0.0729528  0.59645    -0.135055 
H -0.270938  -3.86614   2.14534    -0.145476   0.0557956  -0.131107 
H -1.15173   -6.15135   1.93454    -0.184781   0.272332   -0.305426 
H -3.66781   -4.94356  -1.31196    -0.0143295 -0.265616   -0.344202 
H -2.72353   -2.72776  -1.22937     0.019686   0.230411   -0.106877 
H  0.437765   0.351857 -0.465542   -0.435312   0.272409    0.0363833
H  1.23913    2.53568  -0.418819    0.402904   0.531546   -0.653855 
36
Energy=-232.825185701 Properties=species:S:1:pos:R:3:forces:R:3
C  4.47379    0.913304    1.33957    0.517918    0.333138   0.945953 
N  3.23783    0.657664    2.03471    0.946759    0.418963   0.577999 
C  3.09662    0.899294    3.46987    0.101019   -0.37183   -0.351326 
C  2.106      0.553077    1.29427   -2.3618     -0.415036  -1.06794  
C  1.75825   -0.637848    0.622149   0.853009    0.645388   0.958794 
C  0.569812  -0.802559   -0.0149657 -1.06462    -0.010458  -0.316946 
C -0.355692   0.244471   -0.108202  -0.577807   -0.372627   1.55299  
C -1.7281     0.115467   -0.615617   0.378624   -0.448582  -0.406675 
C -2.75049   -0.729792   -0.383605   0.978629    0.104068   0.385658 
C -3.98003   -0.746548   -1.12419   -0.986501   -0.084756   0.342079 
C -4.35909    0.233828   -2.0604    -0.0881581  -0.303588   0.151992 
C -5.61194    0.181175   -2.62304   -0.755529    0.0762478 -0.147969 
C -6.51566   -0.846913   -2.27573    0.268155    0.640609  -0.697043 
N -7.84104   -0.887032   -2.81204   -0.203723    0.776671  -0.429153 
O -8.37361   -1.9422     -3.07169    0.284703   -0.319867   0.267884 
O -8.36941    0.195509   -2.98748   -0.0443398   0.146455  -0.0715636
C -6.15241   -1.82683    -1.39345    0.684052   -0.564312   0.251354 
C -4.91272   -1.76304    -0.796746   0.386331    0.518395  -0.46169  
C -0.0337216  1.44884     0.539815  -0.102909   -0.244804  -0.660106 
C  1.14906    1.57228     1.2264     0.459663    0.426103  -0.684492 
H  5.06998    0.00446564  1.27683    0.015473   -0.279343  -0.563061 
H  5.04388    1.55032     2.01       0.362732    0.411594  -0.0366506
H  4.39863    1.44631     0.378081  -0.31544    -0.493797   0.307173 
H  2.27288    1.59857     3.74512    0.609046   -0.38213   -0.316135 
H  2.88223   -0.100812    3.8813    -0.150705    0.356576   0.359399 
H  4.05355    1.22551     3.89908   -0.38108     0.106276  -0.186372 
H  2.41683   -1.46663     0.735247   0.462198   -0.435358  -0.153686 
H  0.336746  -1.7845     -0.405761  -0.129714    0.136587  -0.203324 
H -1.81986    0.845379   -1.38551   -0.573066    0.495884  -0.626951 
H -2.74315   -1.45257     0.433576   0.434809    0.132722  -0.248089 
H -3.68875    1.04639    -2.32128   -0.14056    -0.253962   0.0318214
H -5.92654    0.949315   -3.33386    0.0214046  -0.331396   0.263743 
H -6.7909    -2.66928    -1.21541   -0.338612   -0.0518602  0.1739   
H -4.66188   -2.53055    -0.0945653  0.267245   -0.127665   0.254662 
H -0.6792     2.32625     0.477866  -0.00693027 -0.428067  -0.0309399
H  1.40527    2.58121     1.47958    0.189718    0.193761   0.834707 
36
Energy=-232.461333023 Properties=species:S:1:pos:R:3:forces:R:3
C -0.416371  -2.103     -5.48082  -0.0347757  0.528096  -0.905553 
N -0.0515526 -0.94818   -4.70012   0.727584  -0.0641861 -0.994364 
C  0.360552   0.294229  -5.35014  -0.491369  -0.28271    0.58935  
C -0.41411   -0.919472  -3.39322  -0.429391   0.352737   2.49323  
C  0.315925  -1.60382   -2.39839  -0.158076   0.447424  -1.35804  
C  0.0452317 -1.4818    -1.07277  -0.525393   0.268832   1.42648  
C -1.03986   -0.720852  -0.619949  0.388028   2.8252    -0.394364 
C -1.38747   -0.237148   0.749438  0.565075  -1.262      0.149735 
C -1.24191    0.831468   1.55594  -0.529987  -0.713599  -1.85844  
C -1.7508     0.849999   2.90445   0.338933   0.991671   0.926811 
C -2.89377    0.21432    3.42489   0.446262   0.113615  -0.309171 
C -3.24727    0.428562   4.73565  -0.13243    0.161912   0.659543 
C -2.47358    1.27249    5.56238  -1.20338   -0.963269  -0.0999114
N -2.87613    1.5357     6.9092    0.121586   0.29658    0.240494 
O -3.60453    0.759107   7.48434  -0.216429  -0.321156  -0.170522 
O -2.45093    2.55937    7.41235   0.0801102  0.0120836 -0.0255508
C -1.34127    1.87161    5.08329   0.672014   0.0758348 -0.514538 
C -0.998278   1.69237    3.76147  -0.573821  -0.547182   0.0507634
C -1.79542   -0.0366677 -1.58696   0.120948  -0.378775   0.0352233
C -1.46707   -0.129757  -2.91704  -0.740677  -0.721808  -0.315298 
H  0.455088  -2.47149   -6.01946   0.241043  -0.514358   0.194241 
H -1.0632    -1.72192   -6.26608  -0.580054  -0.12392   -0.452624 
H -0.974076  -2.90189   -4.96607   0.624381   0.565775   0.159486 
H -0.377334   0.68496   -6.08916   0.425871  -0.301792   0.320394 
H  0.477094   1.02013   -4.52859  -0.103064  -0.101751  -0.463974 
H  1.35032    0.165265  -5.80848  -0.308977  -0.0471131 -0.154794 
H  1.18313   -2.13445   -2.71427   0.37517   -0.492173  -0.1412   
H  0.724507  -1.94982   -0.372209 -0.176227  -0.0165736  0.156364 
H -1.84512   -1.11962    1.13116  -0.559669  -0.479398   1.32246  
H -0.843558   1.78444    1.20465   0.24057   -0.466334   0.0219636
H -3.51578   -0.41738    2.79901   0.206887   0.122483   0.0586529
H -4.14513   -0.0409078  5.1452    0.353413   0.234538  -0.0654047
H -0.691062   2.41844    5.73697  -0.0303326  0.331199   0.184981 
H -0.11938    2.18928    3.40696   0.227383   0.035167  -0.291082 
H -2.68227    0.540836  -1.32177   0.403566  -0.148199   0.153232 
H -2.22749    0.22715   -3.58191   0.235231   0.583149  -0.628576 
36
Energy=-232.159900994 Properties=species:S:1:pos:R:3:forces:R:3
C  2.23033    0.209113   4.67613    0.724486   0.689722    0.270268  
N  1.34245    1.16807    4.06929    0.270759   0.34346     1.10953   
C  1.54602    2.60237    4.26279   -0.166585  -0.540009   -0.566389  
C  0.538446   0.747752   3.06076   -1.61816   -0.408453   -1.81196   
C -0.663994   0.0502442  3.30282    0.947693   0.80913     0.340279  
C -1.54347   -0.263674   2.31621   -1.1731    -0.298661   -1.42042   
C -1.26232    0.0223953  0.974327   2.05089    1.54886    -3.0275    
C -1.90923   -0.095576  -0.387676  -1.3809    -1.52693     2.57886   
C -1.63294   -0.180942  -1.70295    0.620462  -0.247589    1.52783   
C -2.6042    -0.61693   -2.67172    0.19858    0.380774   -1.20873   
C -3.70007   -1.47672   -2.46886    0.307573   0.346485    0.0151301 
C -4.47458   -1.84767   -3.54194   -0.369428  -0.189701   -0.621377  
C -4.18495   -1.37087   -4.83927   -0.396135  -0.727432    0.426484  
N -4.93901   -1.79883   -5.9769    -0.860784  -0.234786    0.396174  
O -4.42643   -1.8751    -7.07047    0.443749   0.24776     0.0920771 
O -6.10404   -2.07575   -5.7581    -0.24222   -0.153538   -0.00342146
C -3.1447    -0.508203  -5.04969    0.685363   0.569692    0.284697  
C -2.34063   -0.158871  -3.98742   -0.557346  -0.318508    0.375714  
C -0.0659645  0.705364   0.697946   0.633582  -0.111124    0.895635  
C  0.780164   1.06298    1.71862    0.747517  -0.430273   -0.149022  
H  2.1668     0.287735   5.76017   -0.283022  -0.437307    0.274477  
H  3.2315     0.564948   4.44965    0.711083  -0.173777   -0.147708  
H  2.17069   -0.830399   4.31547   -0.520664   0.674077    0.148927  
H  2.52884    2.9762     3.89182   -0.463842  -0.24596     0.301911  
H  0.732288   3.08262    3.69475    0.456086   0.00769962  0.173261  
H  1.39686    2.86103    5.31977    0.294369  -0.114918   -0.178762  
H -0.928208  -0.118968   4.32015   -0.115726  -0.322808    0.526336  
H -2.49281   -0.696817   2.60324   -0.0238668 -0.206082   -0.172168  
H -2.89189   -0.322382  -0.0458159 -1.55021   -0.269427   -0.865456  
H -0.630541  -0.0273898 -2.10528   -0.265891   0.148295    0.198241  
H -3.92379   -1.87432   -1.48421    0.102352   0.157234   -0.179765  
H -5.31428   -2.53281   -3.40134    0.310017   0.255357   -0.160499  
H -2.99254   -0.0555852 -6.00942    0.124095  -0.133227   -0.345345  
H -1.52121    0.500781  -4.18353    0.271388   0.211246    0.157008  
H  0.248159   0.926015  -0.323314  -0.273635  -0.104049    0.433032  
H  1.75637    1.36173    1.39392    0.361475   0.804767    0.332652  
36
Energy=-232.16213392 Properties=species:S:1:pos:R:3:forces:R:3
C -6.77935   0.0399015 -1.8527     0.504882  -0.0566829 -0.282428  
N -6.08238   0.0412132 -0.593833  -2.15444    0.375381   0.24324   
C -6.86164  -0.18892    0.620788   0.731846  -0.411518  -0.139988  
C -4.73163  -0.0740013 -0.544387   2.28783   -0.080416   0.345666  
C -3.87756   1.02706   -0.766187  -1.16513   -0.325499   0.314428  
C -2.53174   0.960278  -0.593751   0.671102  -0.0353963  0.154268  
C -1.90123  -0.244488  -0.258306   0.285344   0.216558   0.15434   
C -0.468305 -0.361149  -0.0371847  0.249275   0.486231  -0.0774441 
C  0.463864  0.599254   0.112022   0.0602173  2.27542    2.72762   
C  1.85079   0.556739   0.722337  -0.455778  -2.19178   -2.93163   
C  2.72028   1.43902    1.39083   -1.19678   -0.156667  -0.436941  
C  4.07209   1.19105    1.38098    0.837661  -0.478801  -0.114827  
C  4.59291   0.0605303  0.713925  -0.205742   1.34646    0.392639  
N  6.00303  -0.165839   0.636259   1.01437   -0.0898333  0.694207  
O  6.62035   0.128104  -0.362217  -0.473641   0.0321305 -0.152939  
O  6.51648  -0.652061   1.62713   -0.122178   0.0378755 -0.0230946 
C  3.76012  -0.825511   0.0878412 -0.442377  -0.511635  -0.00992402
C  2.40754  -0.567086   0.0609687  0.999351   0.154601   0.972997  
C -2.72285  -1.36372   -0.0430089  0.572105   0.256444  -0.313639  
C -4.08624  -1.25741   -0.167377  -0.0489179 -0.346177  -0.690122  
H -7.37409  -0.869273  -1.92372   -0.60231    0.0760789  0.0202866 
H -6.04298  -0.0707883 -2.64375    0.240985   0.202737  -0.168611  
H -7.3568    0.950978  -2.0779    -0.056589  -0.313194   0.373722  
H -7.65206  -0.966725   0.504368   0.46754    0.550662  -0.0330609 
H -6.12925  -0.519673   1.37554   -0.464242  -0.0109815 -0.0724474 
H -7.28721   0.758252   0.978718  -0.18425   -0.219579  -0.170795  
H -4.34008   1.96665   -0.957634  -0.23314    0.517117  -0.332414  
H -1.96492   1.87873   -0.673742   0.151121  -0.179903  -0.150508  
H -0.171997 -1.3836    -0.0105314  0.294254  -0.65356    0.36421   
H  0.213762  1.66003    0.161587  -0.810746  -0.123324  -0.442632  
H  2.34244   2.32692    1.88735   -0.0143945 -0.175788  -0.0805397 
H  4.75972   1.88072    1.87677   -0.264715  -0.285808  -0.192198  
H  4.13956  -1.74162   -0.3194     0.226216  -0.104465  -0.35746   
H  1.78087  -1.26536   -0.453572  -0.101799  -0.0286797 -0.106179  
H -2.30802  -2.34843    0.177466   0.0726458  0.395247  -0.0315253 
H -4.59631  -2.19824   -0.215769  -0.669582  -0.143252   0.553715  
36
Energy=-233.209975527 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57136   -1.5639    -0.975505  -0.426828   1.41293    0.52744   
N  5.41513   -1.62242   -1.8557     1.98544   -0.869048  -0.294722  
C  5.58913   -2.19391   -3.15826   -0.550979   0.451024  -0.539236  
C  4.17384   -1.22689   -1.42367   -1.63851   -0.310045   0.536865  
C  3.81619    0.113408  -1.2412    -0.10898   -0.723872  -0.293924  
C  2.59667    0.49207   -0.730097   0.110646   0.330592   0.0199345 
C  1.63613   -0.461069  -0.41031   -0.380043  -0.408849  -0.0679381 
C  0.350058  -0.148527   0.185267   0.940981   0.0614129  0.0697159 
C -0.0723459  1.07685    0.517566  -0.21649    0.360845   0.0145992 
C -1.31326    1.39611    1.18169    0.244634  -0.115028  -0.0763123 
C -2.15695    0.41833    1.72133    0.473103  -0.741162  -0.55508   
C -3.36863    0.738161   2.2548     0.339799  -0.538014   0.231062  
C -3.72779    2.05662    2.38999   -0.804654   0.0397106  0.121206  
N -5.01155    2.33657    2.95696   -0.534029   1.23118   -0.206046  
O -5.8192     1.43085    3.10632    0.62183    0.395723   0.0571407 
O -5.25142    3.52574    3.18763    0.0582564 -0.991827   0.0327474 
C -2.8955     3.04532    1.91262    0.250417   1.37694   -0.0797836 
C -1.70078    2.73265    1.30219   -0.297244  -0.185869   0.382149  
C  1.92553   -1.82154   -0.671991   0.560564   1.39687    0.040368  
C  3.1655    -2.17915   -1.15075    0.194066  -0.256912   0.454674  
H  6.34261   -2.0578    -0.0323974  0.08944   -0.380128   0.101858  
H  6.68473   -0.50148   -0.717754   0.362637   0.0942578  0.186722  
H  7.55378   -1.89454   -1.33913   -0.836816  -0.167673  -0.395842  
H  6.46131   -2.84675   -3.2701    -0.187411   0.380076   0.229325  
H  4.70031   -2.74645   -3.40755   -0.431038  -0.640107  -0.17246   
H  5.59333   -1.3673    -3.90083    0.517115  -0.291952  -0.00971284
H  4.46129    0.826299  -1.66945    0.822935   0.897962   0.105824  
H  2.42029    1.55507   -0.56706   -0.0686397 -0.342611  -0.124858  
H -0.195613  -1.01684    0.47653   -0.476228  -0.337275   0.0148625 
H  0.512429   1.94153    0.234763   0.0270888 -0.0227973 -0.0138844 
H -1.86934   -0.631435   1.65489   -0.0864946  0.355453   0.0472264 
H -4.00877   -0.0226175  2.63143   -0.416786  -0.401624   0.197106  
H -3.151      4.10661    2.00121   -0.167859  -0.508587   0.0917112 
H -1.06582    3.53173    0.972063   0.143576   0.0599067 -0.218013  
H  1.16976   -2.52277   -0.417969  -0.242502  -0.640535   0.0153184 
H  3.39408   -3.23749   -1.15323    0.128999   0.0290269 -0.430043  
36
Energy=-232.23554187 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0423094 -5.32345  -0.977745    0.040624   1.17757    0.783566  
N  0.382001  -4.35887  -1.98131     0.558063  -2.14795    0.355627  
C  0.401745  -4.77578  -3.35286    -0.0221878  1.06269   -0.597484  
C  0.751058  -3.08319  -1.63445    -0.0121916  1.85457    0.147391  
C  1.94346   -2.78449  -0.966182   -0.449037   0.0526404 -0.952186  
C  2.26241   -1.51216  -0.552314    0.119497   0.03616    0.243676  
C  1.41483   -0.444756 -0.827325   -0.977735  -0.745769   1.75056   
C  1.5502     0.832041 -0.0751726  -0.0582315  0.117765  -0.890216  
C  1.44887    1.25756   1.18937     0.900489  -1.82496   -1.21649   
C  1.70719    2.61978   1.60518    -0.504178   1.01807    0.203805  
C  2.9574     3.20611   1.83383     0.0725345 -1.62235   -0.336652  
C  3.07222    4.45938   2.35455     0.225943   0.175308  -0.198095  
C  1.94813    5.22509   2.54356     0.0574796 -0.151973   0.758765  
N  2.13388    6.52157   3.12106    -0.952468   1.81604   -0.0411153 
O  2.46193    6.64849   4.29205    -0.0114153 -0.467264  -1.10023   
O  1.85499    7.46304   2.37223     0.403283  -0.81856    0.781966  
C  0.70494    4.69267   2.28066    -1.14526    0.636403   0.0037418 
C  0.569448   3.39964   1.82517     0.577127   0.293794  -0.047538  
C  0.245979  -0.692355 -1.586       1.42182   -0.204535   0.800288  
C -0.0699005 -1.97917  -1.95878    -0.284557  -0.270388   0.213154  
H -1.12854   -5.39004  -1.0149     -0.306808  -0.400102  -0.098193  
H  0.178879  -4.8528   -0.00945376  0.0227202 -0.166198  -0.0287253 
H  0.390192  -6.33213  -0.93081     0.17496    0.377606  -0.693835  
H  0.629589  -5.83207  -3.53105     0.162997   0.324183   0.366546  
H -0.569281  -4.5509   -3.75782    -0.875777  -0.292053  -0.674994  
H  1.07881   -4.10464  -3.92371     0.0475772 -0.633405   0.3171    
H  2.66386   -3.5514   -0.941201    0.640766  -0.850467   0.590798  
H  3.18488   -1.37597   0.0117478  -0.270056   0.166386  -0.141477  
H  1.67835    1.52036  -0.879134    0.271757   1.40602   -0.071737  
H  1.29154    0.542738  1.98555    -0.101496  -0.0688245  0.0761861 
H  3.86165    2.62379   1.65389    -0.297754   0.0814671  0.00996581
H  4.03093    4.8753    2.55026     0.558524   0.19394    0.158338  
H -0.212714   5.27349   2.42223     0.502499  -0.0160897  0.0398363 
H -0.413228   3.03194   1.60194    -0.114804  -0.231581   0.0514116 
H -0.377816   0.144779 -1.77972    -0.572554   0.309934  -0.223115  
H -1.06009   -2.13254  -2.36907     0.19785   -0.188056  -0.34064   
36
Energy=-232.029783243 Properties=species:S:1:pos:R:3:forces:R:3
C  2.91443   -3.75064   -4.10211  -1.1431     0.529367   0.614857 
N  3.55609   -2.75363   -3.2581    0.385492  -1.5765    -1.32096  
C  4.93045   -2.4401    -3.51577   0.361324   0.12323    0.841231 
C  2.86155   -2.10552   -2.26742  -0.71715    1.41888    0.865591 
C  2.45307   -2.72879   -1.08324   0.511264   0.784223  -0.567759 
C  1.68739   -2.09032   -0.135648 -0.949047   0.493374   0.813923 
C  1.31997   -0.759561  -0.301386 -0.120009   2.77653   -1.45998  
C  0.405521   0.309231   0.294617  0.828224  -3.23165    2.08061  
C  0.797124   1.3228     1.07547   0.168107   0.0317534 -0.349534 
C -0.0199798  2.00202    2.05213  -0.208101   0.30216   -0.382708 
C -1.31988    1.59407    2.37296   0.149976  -0.642211  -0.915282 
C -2.10164    2.31158    3.22681  -0.142325  -0.40321    0.068783 
C -1.57246    3.38872    3.89417  -0.482839   0.508731  -0.332035 
N -2.45308    4.11509    4.75762   0.271329   1.17464    1.50489  
O -3.43885    4.68517    4.31241   0.73896   -0.850777   0.109485 
O -2.08675    4.17911    5.93515  -0.484154  -0.0478183 -1.03327  
C -0.27858    3.78558    3.63634   0.830917   0.808485   0.597974 
C  0.499166   3.11445    2.71849  -0.354518  -0.267447   0.233466 
C  1.79592   -0.0673631 -1.44044   0.682237  -1.7749     0.0329893
C  2.53113   -0.736848  -2.39223  -0.226822  -0.0937199 -0.649919 
H  2.78549   -3.3152    -5.0918    0.181366  -0.148483  -0.409992 
H  1.89516   -3.85433   -3.70415   0.0994186 -0.145947  -0.0588906
H  3.30966   -4.77143   -4.19414   0.528625   0.461889   0.333866 
H  5.30453   -2.7481    -4.49791  -0.352409  -0.116983   0.352068 
H  5.05924   -1.37761   -3.40626   0.14309    0.737603  -0.239456 
H  5.54421   -2.85881   -2.68952   0.168779  -0.252059  -0.532139 
H  2.89912   -3.65856   -0.872682 -0.0823067 -1.16811    0.161108 
H  1.3649    -2.66622    0.731528  0.0478728  0.287863  -0.0794958
H -0.557573  -0.133475   0.408755 -0.884292   0.184226   0.087117 
H  1.78914    1.73767    0.959695  0.198809  -0.240583   0.114641 
H -1.74249    0.718671   1.87878   0.146379   0.287014   0.179905 
H -3.09761    2.00225    3.43363  -0.596622  -0.146845   0.0717876
H  0.17491    4.64113    4.14804  -0.417099  -0.287993  -0.0782842
H  1.51196    3.43462    2.56873   0.15154    0.0595868 -0.213715 
H  1.49845    0.947515  -1.53517   0.114633   0.535905  -0.433222 
H  2.70579   -0.212115  -3.32308   0.452452  -0.110229  -0.0076449
36
Energy=-232.135795049 Properties=species:S:1:pos:R:3:forces:R:3
C -3.00604  -1.19051    3.40544  -0.731933   1.41899    0.573875 
N -1.87266  -0.370091   3.80672  -0.201806  -0.0432078 -0.503355 
C -1.61369   0.0122486  5.16632  -0.470405  -1.75114    0.560144 
C -0.946127 -0.0064964  2.86162   1.97411   -0.0637771 -1.19344  
C -1.179     0.982541   1.89975   0.585775  -0.180385   1.01021  
C -0.273408  1.27978    0.908088  0.137192   0.165864  -0.400259 
C  0.952288  0.625869   0.849283 -0.972369  -2.39622   -1.17431  
C  1.75682   0.542335  -0.425887  0.582121   0.895638   1.16716  
C  1.88215  -0.195725  -1.53492  -1.55511   -0.179396   0.112706 
C  2.79512  -0.013199  -2.64836   0.67181    0.521697   0.803725 
C  3.04156  -0.983295  -3.62677  -0.949987  -0.555398   0.869049 
C  4.07518  -0.862689  -4.50546  -0.425444  -0.0691472 -0.471486 
C  4.82055   0.290373  -4.52765   1.07996    0.129556   0.427162 
N  5.93262   0.355563  -5.42781   0.0150686  0.598836  -1.49562  
O  6.99256   0.869916  -5.10083  -0.927263  -0.459222   0.105133 
O  5.67763  -0.0445929 -6.56787   0.529367   0.0488461  0.919476 
C  4.56989   1.2854    -3.60831   0.39613    1.21417    0.431324 
C  3.57636   1.14457   -2.66447   0.142854  -0.0941716 -0.650558 
C  1.26333  -0.312167   1.86242  -0.841424   1.02869   -0.796851 
C  0.3274   -0.618653   2.82405  -0.19621   -0.268739  -0.0344616
H -3.08582  -1.26408    2.32196   0.458248  -0.0808179  0.0905152
H -3.87278  -0.588307   3.71226  -0.499501  -0.282505   0.0261733
H -3.15009  -2.18169    3.85656   0.704121   0.138196   0.0504464
H -0.952601  0.863583   5.36022  -0.115438  -0.417398  -0.648254 
H -2.57306   0.200867   5.6152   -0.584368   0.492758   0.386365 
H -1.26569  -0.907747   5.68326   0.45602    0.485564   0.34604  
H -2.01005   1.60569    2.06944  -1.10465    0.387118  -0.285422 
H -0.557528  2.02464    0.165049  0.231706  -0.224944   0.0765182
H  2.48796   1.27316   -0.165318  1.18714    0.676298  -0.770069 
H  1.14213  -0.950285  -1.76432  -0.211003  -0.258379   0.316785 
H  2.43458  -1.88903   -3.64605   0.148415   0.233089   0.0990752
H  4.26509  -1.62558   -5.22125   0.162101  -0.44186   -0.387134 
H  5.14592   2.21679   -3.59526  -0.0441819 -0.475611  -0.218217 
H  3.391     1.95467   -1.98618  -0.0302201  0.0113404  0.165543 
H  2.20786  -0.791611   1.78868   0.467925  -0.472224   0.154001 
H  0.546038 -1.47121    3.45467  -0.0687477  0.267893   0.338017 
36
Energy=-231.80504264 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75889  -1.30028  -0.874966   -0.269238   0.823366  -0.928904 
N  6.08415  -0.181206 -0.228632    0.930103  -0.793108   0.676009 
C  6.78528   0.986426  0.225185    0.0908893  0.346002  -1.33745  
C  4.73313  -0.255361  0.00189153 -2.00354    0.390289  -0.0515377
C  4.16224  -1.11443   0.947249    0.0277168  1.00932   -0.398295 
C  2.80213  -1.23782   1.11066    -1.2478    -0.434868   0.0336488
C  1.92546  -0.464645  0.357637   -1.38444    2.19955   -2.88335  
C  0.44236  -0.411402 -0.0827274   1.29222   -1.59412    3.81778  
C -0.415187  0.615496 -0.105071    0.559258   0.326798  -1.09117  
C -1.86307   0.517813 -0.106825    0.0256839 -0.618385   0.228708 
C -2.75069   1.31198  -0.842029    1.27901    0.594385  -0.130966 
C -4.09276   1.28088  -0.61202    -0.13285    0.079326  -0.417713 
C -4.61313   0.36268   0.266471   -0.432511  -0.314704   0.850243 
N -6.02087   0.359145  0.531124   -1.1019     0.619843  -0.822834 
O -6.62491  -0.69768   0.646009    0.684594   0.595814   0.285241 
O -6.56281   1.46812   0.494243    0.378877  -1.02403    0.243204 
C -3.76784  -0.467569  0.969519    0.0644567 -1.12581    0.722758 
C -2.40233  -0.394922  0.802651   -0.553086  -0.0506801 -0.374128 
C  2.46798   0.485421 -0.540222    1.5823    -0.775851   0.946206 
C  3.83127   0.566084 -0.71218     0.299172  -0.107632  -0.562831 
H  7.76938  -0.974348 -1.11662     0.121924  -0.186253   0.221659 
H  6.24709  -1.37621  -1.84467     0.0642147 -0.394119  -0.144696 
H  6.78535  -2.31911  -0.465117   -0.194449   0.525241   0.651096 
H  6.79789   1.20417   1.29842    -0.335713  -0.226758  -0.119887 
H  7.79648   0.870676 -0.123445    0.676977   0.0199445  0.172121 
H  6.40734   1.84731  -0.367065   -0.0578223  0.0223792  0.683204 
H  4.82555  -1.5407    1.64445     0.531503  -0.935634   0.480553 
H  2.43979  -1.97164   1.83029    -0.0893515  0.230569  -0.127007 
H  0.111197 -1.40061   0.137198   -1.06404   -0.690682  -0.403087 
H -0.051618  1.61454  -0.303387    0.121245   0.178662   0.224159 
H -2.3557    2.02092  -1.57041    -0.0419549 -0.212494   0.196596 
H -4.74763   1.91477  -1.1595     -0.394677   0.380377  -0.267674 
H -4.14772  -1.20965   1.67979    -0.130628   0.396052  -0.320383 
H -1.77951  -1.07979   1.34463     0.205206   0.0887871  0.162645 
H  1.77095   1.06042  -1.09787     0.168429   0.45692   -0.464974 
H  4.17737   1.17157  -1.54039     0.330223   0.201501   0.251055 
36
Energy=-232.659702119 Properties=species:S:1:pos:R:3:forces:R:3
C  6.17024   1.62931    2.03011   -1.34704     0.128948   -0.178965 
N  5.7753    0.261749   1.72778    1.34529     0.570836    0.0240428
C  6.65356  -0.821719   2.06122    0.958843    0.618703   -0.234224 
C  4.54503  -0.0238647  1.19043   -1.81383    -0.561955   -0.0457383
C  4.19571   0.278854  -0.130159   0.247218   -0.700598    0.609421 
C  2.93337   0.0615714 -0.631271   0.0313892   0.251784   -0.134366 
C  1.94835  -0.520456   0.158902  -0.076163    1.54897     0.0748511
C  0.540301 -0.476598  -0.274537  -0.0774225  -0.661989    0.513784 
C -0.272641  0.469515  -0.758688   1.50421     0.311853    0.0841291
C -1.65965   0.355551  -1.14665   -0.630505   -0.616709    0.0679235
C -2.63128  -0.0747994 -0.235699   1.07291    -0.288168    0.530829 
C -3.9117   -0.326924  -0.625566  -0.168235    0.139993    0.357407 
C -4.30431  -0.0340233 -1.90841   -0.212668   -0.713297   -0.0855878
N -5.65698  -0.341618  -2.26068   -1.08231     0.537675   -1.42836  
O -6.1023   -1.46918   -2.1018     0.565746    0.910903    0.284476 
O -6.27816   0.580945  -2.79723    0.432881   -0.895753    0.5347   
C -3.38142   0.438044  -2.81589   -0.117783    0.533105   -1.14938  
C -2.06515   0.626133  -2.45562   -0.152905    0.160166    0.525682 
C  2.29198  -0.929058   1.46965    0.0665571   0.548286   -1.52665  
C  3.55124  -0.669306   1.96102   -0.00275909  0.362386    0.250005 
H  6.07444   1.77603    3.10483    0.347467    0.146578    0.33515  
H  5.38854   2.26279    1.58775    0.169079   -0.00209654 -0.0146812
H  7.12748   2.04142    1.68292   -0.0215847  -0.816756   -0.0727761
H  6.48755  -1.30783    3.02846    0.0313382   0.215685    0.0726902
H  6.60981  -1.56212    1.28189   -0.2834     -0.601445   -0.291598 
H  7.68497  -0.417847   1.97294   -0.385515   -0.261643    0.54156  
H  4.99103   0.527162  -0.773263   0.633969    0.804958   -0.66518  
H  2.72953   0.378288  -1.65391   -0.120564   -0.199364    0.276012 
H  0.173807 -1.44957   -0.0387901 -1.08722    -0.627501   -0.0872134
H  0.11592   1.45759   -0.964455   0.381333    0.109606   -0.0729561
H -2.34368  -0.277067   0.79654    0.0168642   0.0900146  -0.318689 
H -4.62756  -0.683235   0.0751536 -0.410998   -0.259424    0.387057 
H -3.65867   0.679644  -3.84751   -0.14168    -0.191486    0.45934  
H -1.3838    1.0251    -3.18176    0.263521   -0.0758163  -0.0850222
H  1.5171   -1.37163    2.04509   -0.272488   -0.270235    0.578455 
H  3.69754  -0.831796   3.02146    0.336459   -0.24622    -0.11613  
36
Energy=-232.300651562 Properties=species:S:1:pos:R:3:forces:R:3
C -2.25562    2.51453   -3.87097  -2.01385     0.394347    0.14202  
N -2.34471    2.42238   -2.41753   0.985244   -0.160304   -0.470454 
C -3.45155    2.91764   -1.65229  -0.0164759   0.931328   -1.01937  
C -1.33232    1.75699   -1.77239   0.949607   -1.52681     1.30015  
C -0.0377853  2.2714    -1.64124  -0.933388   -0.419317    0.29436  
C  0.987773   1.55922   -1.06428   0.819783   -0.48385     0.435726 
C  0.761651   0.292036  -0.538465 -1.4866     -1.11995     0.48483  
C  1.58503   -0.741674   0.13577   1.77746     2.12322    -0.429214 
C  2.29304   -0.455723   1.23457  -0.426923   -0.0221936   1.0959   
C  3.28942   -1.28216    1.89163   0.00302354 -0.446204   -0.736896 
C  3.92651   -0.966628   3.09731  -0.887157    1.08916    -0.418746 
C  5.01367   -1.66232    3.5322    0.0199116  -0.17281     0.461213 
C  5.42608   -2.78003    2.84939   0.196199   -0.376429   -0.522509 
N  6.57822   -3.49935    3.30314   1.5575      0.0540965   0.952584 
O  6.4308    -4.51364    3.96978  -0.06402     0.643828   -0.795716 
O  7.66917   -2.96217    3.08835  -1.21793    -0.683422    0.0661932
C  4.78742   -3.14516    1.68453  -0.0972688  -0.968259   -0.808777 
C  3.73389   -2.40659    1.19225   0.3079     -0.20053     0.603818 
C -0.556744  -0.22196   -0.565837  0.553082    1.40287    -0.840569 
C -1.55934    0.493955  -1.17976  -0.190691   -0.263641   -0.534133 
H -2.21219    3.56106   -4.16862   0.360482    0.270261   -0.183229 
H -3.26016    2.1788    -4.1646   -0.0115094  -0.0657367  -0.629621 
H -1.55066    1.92712   -4.47486   0.112672    0.107634    1.15081  
H -4.29553    2.23292   -1.51712  -0.00223712 -0.00923513 -0.240448 
H -3.09813    3.23707   -0.687658  0.236492   -0.179509    0.559334 
H -3.76307    3.86722   -2.13805  -0.354566   -0.556771    0.0839067
H  0.0763739  3.29564   -1.85493   0.452989    0.873138   -0.694036 
H  1.97915    2.01167   -1.0531   -0.164406   -0.228455    0.171078 
H  1.84553   -1.56603   -0.488048 -0.222213   -0.572002   -0.145985 
H  2.02668    0.402082   1.83692  -0.0527374   0.353253   -0.266139 
H  3.58764   -0.103212   3.67074   0.0522677  -0.206791   -0.203641 
H  5.50282   -1.38736    4.43528   0.300882    0.195533    0.503408 
H  5.09103   -4.02876    1.11309   0.0770942   0.299506    0.393191 
H  3.24242   -2.7411     0.29936   0.0430379   0.0635419  -0.137637 
H -0.694782  -1.19102   -0.15436  -0.420869   -0.505919    0.187861 
H -2.49623   -0.0258271 -1.33594  -0.242788    0.366418    0.190732 
36
Energy=-232.339538567 Properties=species:S:1:pos:R:3:forces:R:3
C  4.48743     -1.83548    4.08279  -0.10849    1.23931   -0.0615373
N  3.08842     -1.47211    4.26852   0.58997   -1.221      0.32547  
C  2.45393     -1.50475    5.55598   0.813128   1.07789    0.374188 
C  2.32409     -1.1241     3.1829   -1.19436    1.02923   -1.38115  
C  1.92124     -2.03852    2.20354  -0.390453   0.58153    0.851998 
C  1.22499     -1.66129    1.07891   0.0108103 -0.0925512 -0.267886 
C  0.848542    -0.336083   0.890487  2.143      0.101552  -0.818711 
C  0.468844     0.158864  -0.466027 -0.773755   0.512311   0.531418 
C  1.04147      0.38524   -1.65399   0.822623  -0.953553   1.45613  
C  0.453359     0.923997  -2.85921  -0.891845   0.399874  -0.281074 
C -0.000754695  2.24699   -2.90996   0.129114  -0.253696   1.19588  
C -0.696529     2.72103   -3.98057   0.371163   0.535037  -0.129552 
C -0.85158      1.93479   -5.09565  -0.236457  -0.0598011 -0.511202 
N -1.58128      2.46344   -6.20769  -1.25346   -0.159299  -0.620391 
O -1.4818       3.65289   -6.47274   0.121662  -0.789916   0.236755 
O -2.3555       1.68774   -6.77667   0.975863   0.699268   0.358947 
C -0.371941     0.64326   -5.09477   0.072107  -1.00955   -0.728789 
C  0.267549     0.125333  -3.98998   0.187057   0.457107   0.111818 
C  1.15394      0.600725   1.90647  -0.117269  -1.37796   -0.866346 
C  1.88198      0.206815   3.00622   0.439785   0.0226265  0.0246133
H  4.9936      -1.66385    5.03151   0.0550036 -0.287587   0.0755718
H  4.87353     -1.05553    3.4115    0.222788  -0.167868  -0.12075  
H  4.81449     -2.79307    3.6553   -0.7431    -0.155595   0.221058 
H  1.55983     -2.12397    5.68463   0.105097   0.135496  -0.419565 
H  3.21211     -1.83185    6.24564   0.164543  -0.459519   0.49769  
H  2.27322     -0.450103   5.8556   -0.577336  -0.385572   0.023657 
H  2.03076     -3.05625    2.44848   0.536984  -1.08108   -0.14061  
H  0.999454    -2.42805    0.338066 -0.0370988  0.335579   0.0739221
H -0.53269      0.467122  -0.269881 -1.10671    0.57421   -0.849082 
H  2.06792      0.0882187 -1.82069   0.255352  -0.25778    0.20662  
H  0.146848     2.89611   -2.04625  -0.0320381 -0.275865  -0.181819 
H -1.06022      3.72008   -3.98674  -0.250665   0.572318  -0.0387404
H -0.479993    -0.0125201 -5.96526  -0.103082   0.468991   0.219392 
H  0.654643    -0.873861  -4.03957   0.0115935 -0.220652   0.180871 
H  0.850552     1.60314    1.73167  -0.0211344  0.675758   0.133237 
H  2.24502      0.996651   3.65174  -0.190393  -0.209242   0.317972 
36
Energy=-231.597959904 Properties=species:S:1:pos:R:3:forces:R:3
C  2.18663   -5.49953  -0.63393     1.31288    -0.491145   0.954691 
N  3.11108   -4.38949  -0.811907   -0.337764   -0.147908   0.39141  
C  4.35752   -4.50608  -1.51512    -0.891288   -0.889207  -1.38798  
C  2.75203   -3.1434   -0.362203   -0.744796    2.11031   -0.139356 
C  2.75812   -2.78474   0.990182    0.475754    0.274934  -0.997748 
C  2.31818   -1.55945   1.43396    -0.48895     0.875333   0.571883 
C  1.88327   -0.594254  0.532492   -2.96925     0.831835  -3.13828  
C  0.883171   0.598592  0.615222    3.31243    -0.585917   2.04325  
C  0.269296   1.46194  -0.202213   -0.466309   -1.54143   -0.306502 
C -0.325016   2.72494   0.193683    0.444581    0.262928   0.513752 
C -1.58631    3.20817  -0.173334    0.373032   -1.26168   -0.864259 
C -1.96099    4.4916    0.0864181  -0.502685   -0.0287425  0.339508 
C -1.14511    5.30165   0.837267    0.357863    0.377766   0.246792 
N -1.55579    6.64714   1.10255    -0.25299     1.49068   -0.587158 
O -2.58591    6.84091   1.73203     0.76898    -0.314549  -0.344469 
O -0.887657   7.54018   0.572496   -0.504889   -0.968943   0.816068 
C  0.0827768  4.83764   1.25569     0.99245     0.415081   0.633712 
C  0.506967   3.5667    0.935486   -0.578742    0.229513   0.185179 
C  1.95373   -0.885608 -0.850711    0.756861   -1.32424    0.968814 
C  2.36425   -2.13099  -1.26921    -0.23431    -0.168159  -0.320516 
H  1.3488    -5.22611   0.00559907  0.0295824   0.354142  -0.30464  
H  2.76916   -6.22064  -0.0434273  -0.215801   -0.54207    0.0116337
H  1.82021   -6.05077  -1.5106      0.177836    0.672855  -0.227319 
H  5.17728   -3.82802  -1.25504    -0.723392    0.0514924  0.169352 
H  4.6834    -5.52235  -1.37927     0.516901   -0.555453   0.272139 
H  4.10963   -4.45929  -2.59729     0.640221    0.395562  -0.0172801
H  3.27158   -3.43562   1.63863     0.00885471 -0.773504   0.902944 
H  2.30355   -1.38203   2.50912    -0.0705624   0.114584  -0.221693 
H  1.15302    0.877314  1.60823    -1.00802     1.12954    1.11708  
H  0.0300725  1.16573  -1.21446    -0.0120317  -0.0395963 -0.189193 
H -2.26128    2.5648   -0.738699    0.233707    0.125204   0.126199 
H -2.91157    4.84909  -0.228237   -0.547861    0.206357  -0.191236 
H  0.759922   5.4568    1.85367    -0.439706   -0.0354886 -0.258245 
H  1.45586    3.23108   1.30649     0.185679   -0.130834  -0.135803 
H  1.61579   -0.126196 -1.51141    -0.0182212   0.0613611 -0.593527 
H  2.21983   -2.35865  -2.31785     0.419953   -0.180602  -0.0392073
36
Energy=-231.843037188 Properties=species:S:1:pos:R:3:forces:R:3
C  2.76913    1.6574    -5.09219   0.670888  -1.02235    -1.49495  
N  2.05828    0.421608  -4.78154  -0.453941   0.945756    0.541425 
C  1.86712   -0.645146  -5.72195   1.05179   -0.38153     0.619937 
C  1.53263    0.303555  -3.51915  -0.548587  -0.805213    1.88452  
C  0.422913   1.03319   -3.07893   0.299638  -1.05351    -0.111967 
C -0.0431674  0.965803  -1.78662  -0.414127   0.217044    0.87005  
C  0.55602    0.118634  -0.861063  3.72797   -0.00464235  1.86134  
C  0.653332   0.223902   0.683913 -2.70108   -0.786082   -1.98962  
C  1.47277   -0.0540771  1.70453   0.851142   0.937747   -1.04972  
C  1.10907   -0.074289   3.10924  -0.719254  -0.351174   -0.224203 
C  1.88216    0.39656    4.17682   0.922595   0.0189029  -1.16659  
C  1.54288    0.138881   5.47046   0.157041   0.604848   -0.0486559
C  0.351846  -0.483751   5.75219  -0.147333  -0.203869    0.638054 
N  0.0324866 -0.729242   7.12542  -0.517198  -1.10594     0.470455 
O  0.714849  -0.215907   8.00053  -0.454724  -0.119207   -0.573174 
O -0.879405  -1.53415    7.33861   0.660852   0.874409   -0.0322853
C -0.455317  -0.915494   4.72254  -1.2444    -0.56772    -0.313343 
C -0.0881561 -0.728853   3.40796  -0.0652673  0.308551    0.686272 
C  1.62021   -0.707097  -1.29553  -0.718806   0.975693   -1.0489   
C  2.09207   -0.596599  -2.58386   0.371649  -0.020954   -0.0781199
H  2.33339    2.11094   -5.98109  -0.229766   0.420555   -0.0420886
H  3.74109    1.26498   -5.42285   0.429877   0.456952   -0.0974412
H  2.99263    2.43558   -4.34978  -0.802439  -0.858238    0.199351 
H  1.04192   -0.550041  -6.43568  -0.113602   0.175419    0.304214 
H  2.794     -0.724168  -6.26243   0.463372  -0.0748737  -0.797077 
H  1.81767   -1.60103   -5.15754  -0.461753   0.55493    -0.272816 
H -0.142402   1.51105   -3.82715  -0.404135   0.986137   -0.525772 
H -0.878148   1.60995   -1.51178   0.187485  -0.166386    0.121167 
H -0.403242   0.262311   0.820821 -0.893256   0.60796     1.58677  
H  2.53927   -0.114847   1.53576   0.196548  -0.0179349  -0.160687 
H  2.81314    0.925371   3.96999  -0.233947  -0.162125   -0.0321921
H  2.16008    0.478526   6.26679   0.34027    0.152204    0.476064 
H -1.41035   -1.41763    4.91027   0.437957   0.215172    0.236464 
H -0.758356  -1.05084    2.63476   0.067129  -0.152619   -0.19716  
H  2.05365   -1.34326   -0.564189  0.45509   -0.408236    0.142702 
H  3.0194    -1.11077   -2.80301  -0.167669  -0.18968    -0.382021 
36
Energy=-232.685317555 Properties=species:S:1:pos:R:3:forces:R:3
C  2.55442  -4.74535   2.93791  -0.609259   0.703645    0.242505 
N  3.41456  -3.69825   2.37882   0.81402   -2.01979     2.23904  
C  4.79103  -4.13768   2.22048  -0.181729  -0.197858    0.347377 
C  2.87922  -2.63567   1.67825  -0.0933418  0.129063   -2.64846  
C  2.62584  -1.39334   2.2613    0.776964  -1.35272     0.772511 
C  1.96674  -0.425946  1.58035  -0.428584   0.9459     -1.19832  
C  1.64816  -0.529486  0.210552  0.986563  -0.82407     0.467479 
C  1.05742   0.505665 -0.572281 -0.240045   0.0886725  -0.64634  
C  0.534693  1.68585  -0.220591 -0.364757  -0.0524678   1.02292  
C -0.117818  2.62999  -1.08399   0.29202    0.00434281 -0.592767 
C  0.121341  2.72836  -2.46224  -0.174579   0.186774   -0.348606 
C -0.637051  3.60123  -3.22292   0.587824  -0.647307   -1.0421   
C -1.61105   4.41486  -2.68083   0.228713  -0.33746     2.00713  
N -2.30805   5.29646  -3.49107  -0.0140206  1.1262     -1.35082  
O -1.88987   5.34851  -4.65306  -0.860413   0.346475    0.419102 
O -3.1976    6.01031  -3.04009   0.499362  -0.649072   -0.222838 
C -1.80584   4.38461  -1.27434  -0.889154   0.484213   -1.26683  
C -1.0766    3.49789  -0.550507 -0.412257  -0.316237    1.11538  
C  2.09979  -1.70169  -0.443441 -0.573791   0.335508    1.28961  
C  2.64788  -2.7459    0.250359 -0.106832   0.547368    2.29725  
H  1.75449  -4.97317   2.25791  -0.380984  -0.502728   -0.751261 
H  2.03777  -4.26655   3.75988  -0.188209  -0.156275    0.810779 
H  3.00665  -5.70251   3.29003   0.131235   1.16635    -0.512935 
H  5.14024  -5.01679   2.84755  -0.910056   1.26744    -0.304301 
H  4.87428  -4.45377   1.21887   0.821334  -0.46919    -1.55917  
H  5.41019  -3.28118   2.40861   0.645913   0.266163    0.0656684
H  3.03583  -1.25739   3.26114  -0.551391   0.118979   -0.0642397
H  1.72838   0.501073  2.04661  -0.0721464  0.471962    0.439598 
H  0.980061  0.282447 -1.61553   0.210481  -0.258325   -0.598446 
H  0.424502  1.87575   0.839485  0.124103   0.293225    0.080313 
H  0.863173  2.16094  -3.0226   -0.136425  -0.0556109   0.589871 
H -0.481217  3.59114  -4.31609  -0.140283   0.212791    0.706819 
H -2.61153   5.00159  -0.843808  0.654393  -0.340711   -0.211946 
H -1.36441   3.39317   0.491084  0.37953    0.022488    0.0531535
H  1.87013  -1.87001  -1.4496   -0.172578   0.0940015  -1.36925  
H  2.81746  -3.66736  -0.241751  0.348379  -0.63174    -0.277874 
36
Energy=-231.467755226 Properties=species:S:1:pos:R:3:forces:R:3
C  6.60616   -1.07465   -0.994793    0.465622   0.604066   0.652484 
N  5.91048   -1.42773    0.251251    0.825232  -1.30419   -1.90701  
C  6.73852   -1.57634    1.43663     0.512809   0.134681  -0.94334  
C  4.54903   -1.20442    0.306301   -1.42914    1.87537    1.51416  
C  3.60624   -2.18856    0.00603027  1.87848   -0.0911887  0.356561 
C  2.28761   -1.88957   -0.0700835  -2.14428    1.116      0.362458 
C  1.75884   -0.638243   0.308239    1.85368    0.831069  -0.817284 
C  0.434081  -0.0202616  0.192948   -1.29761   -1.35422    0.261042 
C -0.38304    0.479755  -0.740893    2.41616    1.56938    0.48385  
C -1.67957    1.09072   -0.442216   -0.927841  -0.361964  -0.0474452
C -2.11821    2.40642   -0.23495     0.509464  -0.213631  -0.22808  
C -3.47603    2.67059   -0.187994    0.11818    1.06554    0.178005 
C -4.43515    1.68535   -0.305935    1.83242   -0.826461   1.26424  
N -5.77       2.02426   -0.137582   -2.08875    0.316821  -1.21998  
O -6.47543    1.50729   -1.01103    -0.33296    0.22461    0.819994 
O -6.17438    2.82622    0.697661    0.780165  -0.85637   -0.64509  
C -4.003      0.338465  -0.433248   -1.80824    0.951505  -0.291369 
C -2.66856    0.103708  -0.511629    0.0140826 -0.733488  -0.523798 
C  2.689      0.296637   0.824528    0.164226  -1.18312   -0.96185  
C  4.03699    0.0650658  0.786698    0.435725  -2.20077   -0.989732 
H  7.4078    -1.77239   -1.15205     0.208749  -0.805765  -0.322287 
H  7.12981   -0.174617  -0.698924    0.304686   0.96655   -0.616822 
H  6.08859   -0.900893  -1.96772    -0.254536  -0.354175   1.31386  
H  7.86496   -1.58349    1.29853    -1.45097   -0.185121  -0.464667 
H  6.53207   -0.733704   2.03447    -0.128923   1.0088     1.35047  
H  6.42023   -2.48068    1.91952     0.0935041 -0.471579   0.472903 
H  4.0061    -3.1952    -0.108121   -0.359761   0.203235  -0.417511 
H  1.57729   -2.63103   -0.35163    -0.344483  -0.536836  -0.307965 
H -0.0239561 -0.163036   1.14898    -0.599592   0.141582   0.818821 
H  0.0742274  0.810994  -1.66456    -0.20285   -0.335444  -0.416899 
H -1.4789     3.27964   -0.112187    0.228453  -0.546291  -0.193429 
H -3.7866     3.72736   -0.109283    0.0559026 -0.722338   0.107144 
H -4.76571   -0.445544  -0.570304    0.541364   0.458947   0.245919 
H -2.38507   -0.912932  -0.766163    0.210287   0.08884    0.29527  
H  2.38107    1.2597     1.09118    -0.642157   1.10931    0.489648 
H  4.70774    0.848895   1.02278     0.562891   0.416649   0.327744 
36
Energy=-231.504770239 Properties=species:S:1:pos:R:3:forces:R:3
C  5.16805   2.6232     3.06825   0.738985  -0.408001  -0.0778108
N  5.34271   1.36224    2.33745   0.197907   1.12961    0.912178 
C  6.28394   0.432214   2.9399   -1.29102   -0.648448   0.186037 
C  4.32785   0.94996    1.49689  -2.18243   -2.04877    0.330349 
C  4.3489    1.16798    0.118638  1.33072    0.0821531  1.41659  
C  3.27079   0.879691  -0.648525 -2.30898   -1.23026   -1.04866  
C  2.13942   0.194209  -0.16     -0.80198    0.434638   3.14288  
C  0.766071 -0.193919  -0.600719  0.970731   0.0848952 -3.02111  
C -0.54251   0.0636587 -0.49569   1.07724    0.7421     1.84796  
C -1.64331  -0.443847  -1.26929   0.036452  -0.698106  -1.15069  
C -1.64118  -0.434036  -2.67156  -0.0391656 -0.114041  -0.0805306
C -2.65416  -1.08171   -3.35717   0.596251   0.0202944 -1.03774  
C -3.69924  -1.72055   -2.72138   1.26256    0.854042   1.10853  
N -4.68733  -2.27687   -3.5204   -2.25451   -1.41923    0.199242 
O -5.82729  -1.92091   -3.20166   0.607487  -0.341258  -0.652425 
O -4.43683  -3.14156   -4.35338   0.0579028  1.10234    0.459839 
C -3.75705  -1.66666   -1.30336  -1.01265   -0.840757  -1.46013  
C -2.7369   -1.05663   -0.648262  0.417105  -0.105013   1.14561  
C  2.20543  -0.226089   1.19083   1.10404    1.32523   -0.322045 
C  3.22238   0.167783   2.01715   1.59146    1.35841   -1.18076  
H  4.83656   3.41485    2.42204  -0.637758   0.0701711 -0.497685 
H  6.19313   2.90129    3.27729   0.269566   0.317107   0.595389 
H  4.57313   2.65991    4.01132   0.154862  -0.509772  -0.563639 
H  5.92938  -0.615343   3.19465  -0.196339   1.17232   -0.120112 
H  7.03521   0.307428   2.21182   1.33685   -0.344405  -0.735    
H  6.67169   0.914092   3.81726   0.284783  -0.160999   0.416147 
H  5.29538   1.53107   -0.279607 -0.513858   0.282748  -0.168888 
H  3.27133   1.09696   -1.69081   0.0872313  0.333056  -0.653902 
H  1.0208   -0.867496  -1.39166  -0.414181  -0.750531  -1.17401  
H -0.867952  0.588986   0.393178 -0.0553521  0.499991   0.0730019
H -0.891762  0.0391899 -3.30458   0.0564053 -0.047292   0.649257 
H -2.5756   -1.12744   -4.45769  -0.24939    0.0393738  0.662967 
H -4.56678  -2.21174   -0.79111   0.518465   0.506009  -0.267893 
H -2.73576  -1.17356    0.431107  0.0886955  0.330186  -0.0210876
H  1.39117  -0.706565   1.63752  -1.01529   -0.787968   0.348833 
H  3.15356  -0.0220076  3.05603   0.187219  -0.229823   0.739307 
36
Energy=-230.987543303 Properties=species:S:1:pos:R:3:forces:R:3
C  5.53938  -3.60788    1.05517    -0.575466   0.369155   -0.792778  
N  4.12887  -3.69855    1.445       1.27501   -2.36253     0.289377  
C  3.92479  -4.41491    2.69335    -0.531513  -0.212791   -0.744618  
C  3.18279  -2.83615    0.927646   -1.018      2.11945     0.963694  
C  2.38301  -3.1576    -0.169883    1.08136   -0.948335    1.09883   
C  1.57257  -2.23195   -0.735852   -1.83204    2.1665     -0.433465  
C  1.34629  -0.959214  -0.172382    2.33929    1.96104     2.21266   
C  0.649389  0.35315   -0.422884   -1.72621   -2.24888    -2.17299   
C  0.715132  1.68775   -0.488295    0.665751  -1.91471     2.23183   
C -0.452436  2.5016    -0.780368   -0.545781   0.70683    -0.558588  
C -1.71296   2.60831   -0.175274    0.436002  -0.40354    -0.00866025
C -2.59983   3.57414   -0.618345   -0.666737   0.0402197   0.792353  
C -2.31426   4.4308    -1.66195     1.68849   -1.36315     0.417502  
N -3.30335   5.32232   -2.04935    -0.970731   1.91204    -1.96433   
O -3.8327    5.03794   -3.1295      0.113985   0.38408     1.03859   
O -3.50909   6.35848   -1.42619     0.0384127 -1.18924    -0.245341  
C -1.074     4.27795   -2.33682    -1.63185    1.41666    -0.0650895 
C -0.204316  3.34853   -1.86585     0.908703   0.351084   -0.032689  
C  1.98786  -0.70665    1.06469     1.03518   -1.50561    -0.732718  
C  2.911    -1.572      1.58537     0.356171  -1.98018    -1.29997   
H  5.96473  -2.71579    1.47642     0.569287   0.541054    0.728324  
H  5.52607  -3.38675   -0.00442362  0.206014  -0.31147    -0.566128  
H  6.23349  -4.45963    1.24855    -1.18013    0.372824    0.0208064 
H  3.7151   -5.52856    2.63154    -0.0714218  1.04642    -0.47651   
H  4.83822  -4.32728    3.21108     0.951086   0.0742665   1.10799   
H  3.13213  -3.91889    3.22058    -0.450709  -0.0488511   0.501228  
H  2.42886  -4.19795   -0.488979    0.0538181  0.438883   -0.426539  
H  1.00426  -2.46561   -1.60533    -0.222003  -0.266816   -0.674957  
H -0.276405 -0.0599731 -0.764085   -1.44854    0.400443   -0.654282  
H  1.55108   2.16145    0.0104679   0.247026   0.42869    -0.610417  
H -2.07978   1.99433    0.646157    0.592959  -0.0322175  -0.198637  
H -3.54836   3.68682   -0.064271    0.518938  -0.0508474  -0.479987  
H -0.825248  4.98787   -3.14262    -0.137161  -0.611156    0.427566  
H  0.788544  3.36997   -2.30457    -0.0909142 -0.346483    0.00118818
H  1.90028   0.227163   1.52702    -0.354732   1.07602     0.581828  
H  3.49213  -1.27545    2.41866     0.376458  -0.00884859  0.724923  
36
Energy=-230.97528299 Properties=species:S:1:pos:R:3:forces:R:3
C -1.66016     -0.936996  -4.84884    0.642138   0.444113   0.685136
N -0.423893    -1.56513   -4.36653   -0.866844  -0.501083  -0.815216
C  0.479578    -2.00765   -5.4162     0.841045   0.427898   0.942446
C  0.000196243 -1.3588    -3.06883    1.87927    1.53914    0.977865
C -0.319243    -2.22236   -2.02013   -0.123579  -0.0806842 -1.76707 
C -0.00837469  -1.90817   -0.740045   1.3124     0.926006   2.38438 
C  0.793548    -0.801706  -0.391905   0.442196   3.23739   -1.92186 
C  1.32075     -0.0401428  0.795008  -0.427181  -2.977      2.0524  
C  1.44934      1.12884    1.43275   -0.026011   1.30769   -2.35759 
C  2.10286      1.5555     2.66557   -0.168075  -1.38661    0.944855
C  1.48662      2.33733    3.65321    0.0604914  0.0587856 -0.127234
C  2.03866      2.38925    4.92137   -0.837243   0.600484   0.591242
C  3.1998       1.72495    5.26045    1.01552   -0.299266  -2.38224 
N  3.7513       1.86801    6.52385   -0.229375   0.372801   2.27592 
O  2.92194      1.70078    7.42496    0.860425   0.165043  -0.119854
O  4.91708      2.20286    6.70584   -0.953057  -0.581075  -0.494861
C  3.87805      0.996927   4.24703    0.226279   0.418627   1.71122 
C  3.3031       0.929957   3.01945    0.16762   -1.02019   -0.688244
C  1.30566     -0.0434429 -1.47289   -1.49691   -0.957269  -0.802397
C  0.89868     -0.262277  -2.76076   -1.50285   -1.80785   -0.236359
H -1.45363     -0.517887  -5.81626   -0.0837992 -0.0558179 -0.788411
H -1.76965     -0.0571887 -4.22774   -0.619266   0.240662   0.446058
H -2.63252     -1.48188   -4.89644    0.995101  -0.219547   0.289863
H  1.58744     -2.0858    -5.18272   -1.32383    0.53189    0.24431 
H  0.166392    -2.9897    -5.63429   -0.208467  -1.39808   -0.827724
H  0.3244      -1.3567    -6.25556    0.318988   0.190185  -0.673315
H -0.780132    -3.16333   -2.31748   -0.259785   0.325274   0.465821
H -0.300909    -2.54396    0.0623139 -0.387415  -0.468347   0.457007
H  1.64849     -0.888231   1.35849    0.506229  -0.540292   1.53046 
H  1.30475      2.0258     0.844092  -0.98071    0.313226  -0.27072 
H  0.577529     2.92375    3.52687    0.191994  -0.432046  -0.411344
H  1.48179      2.9445     5.69662    0.529891  -0.289659  -0.397343
H  4.78218      0.43078    4.52487   -0.518848   0.470705  -0.317886
H  3.76589      0.238967   2.32155   -0.108563   0.25404   -0.218713
H  1.87698      0.814273  -1.29587    0.857022   0.895017   0.328758
H  1.16873      0.426685  -3.51735    0.275203   0.295821  -0.709363
36
Energy=-231.204969385 Properties=species:S:1:pos:R:3:forces:R:3
C  3.62388   -3.87051    3.69823  -0.599009   0.401304   0.409197 
N  3.78299   -2.43786    3.43036   1.1086    -0.801396   1.48527  
C  5.10412   -1.92975    3.76134  -0.806355   0.334803   0.477766 
C  2.94916   -1.80061    2.53309   0.381708   0.652421  -2.67856  
C  1.82926   -1.06724    2.92749   1.32889   -1.02133    0.935117 
C  0.957215  -0.58159    2.01227  -0.994012   1.14273   -2.20642  
C  1.19547   -0.625003   0.623058  3.54249    1.09296   -0.488729 
C  0.71247    0.0934805 -0.589384 -3.13796    0.255113   0.700732 
C  0.834852   1.23958   -1.26853   1.6169     0.0868161  2.15019  
C -0.0344133  1.94098   -2.18603  -1.03097   -0.938578  -1.50852  
C -0.0757755  1.62396   -3.55139  -0.13115    0.13837   -0.0297322
C -1.09361    2.13585   -4.33731   0.284469  -0.385629  -1.04109  
C -2.06767    2.98028   -3.84468   1.15463   -0.381671   1.81071  
N -3.02693    3.4672    -4.71848  -1.394      1.77227   -1.21215  
O -2.57447    4.14694   -5.6464   -0.620656  -0.83176    0.517191 
O -4.22175    3.31248   -4.48884   1.01323   -0.0214036 -0.140742 
C -1.98903    3.37479   -2.48261  -1.36968    0.0465051 -1.55332  
C -1.00409    2.83542   -1.7204    0.329812  -0.348211   1.3286   
C  2.43876   -1.17396    0.224791 -0.591259  -0.717057   1.57643  
C  3.27271   -1.78805    1.11898  -1.0928    -0.370312   2.18862  
H  2.94683   -4.32367    2.99792  -0.107314  -0.166696  -0.79624  
H  3.06319   -3.90088    4.62371   0.0834958 -0.494512   0.788489 
H  4.52807   -4.51757    3.78988  -0.373713   0.971769  -0.237013 
H  5.31424   -1.68466    4.84935  -0.779905  -0.104119  -0.888269 
H  5.76934   -2.70814    3.51305   1.34195   -0.725991  -0.38565  
H  5.27466   -1.06492    3.1487    0.319128   0.507763  -0.0829567
H  1.74836   -0.882888   3.99787  -0.4975    -0.21318   -0.289994 
H  0.0761721 -0.0686946  2.31931  -0.531472   0.344066   0.3478   
H -0.187075  -0.447345  -0.795563 -0.958986  -0.386747  -0.972518 
H  1.63079    1.90674   -0.963     0.52282    0.069963   0.164967 
H  0.630132   0.983836  -4.07886  -0.0462983  0.0331404  0.650771 
H -1.145      1.79792   -5.38735  -0.0329961  0.382139   0.598979 
H -2.78906    4.01475   -2.07569   0.663473  -0.34032   -0.200031 
H -1.07168    3.03595   -0.655538  0.358244   0.037619  -0.0400416
H  2.67343   -1.27605   -0.789078  0.282963   0.248814  -1.30751  
H  4.10769   -2.33299    0.764186  0.763242  -0.269644  -0.071333 
36
Energy=-231.245263851 Properties=species:S:1:pos:R:3:forces:R:3
C  6.70293   1.15604    -0.706581  -0.482823   0.213221   0.7224  
N  6.13251   0.0889463   0.126896   1.78621   -0.672382  -1.28567 
C  6.94679  -0.349065    1.2486    -0.144663  -0.494303  -0.951906
C  4.77787  -0.167843    0.0528362 -1.99707    0.427441   1.58552 
C  4.23382  -1.13053    -0.798504   1.69976    0.364569   0.602867
C  2.89319  -1.25001    -0.948149  -2.68074   -0.0202594  0.493559
C  1.96413  -0.552196   -0.149117   1.00284    2.68947    0.616102
C  0.494668 -0.316836   -0.0884507 -0.317141  -2.30614   -1.11346 
C -0.489793  0.533454   -0.40087    2.36315    0.401549   1.92395 
C -1.88545   0.25166    -0.094513  -1.06065   -0.174117  -0.302354
C -2.60803   0.145305    1.10257    0.562021   0.0196413 -0.180067
C -3.98389   0.00217605  1.05538   -0.26883    0.0159034  0.97874 
C -4.68879  -0.0732033  -0.128666   2.10587    0.279143  -0.707854
N -6.06213  -0.25054    -0.0694809 -2.34076   -1.12698   -0.603406
O -6.41631  -1.33734     0.400863   0.0488162  1.16641   -0.140725
O -6.82387   0.57446    -0.562844   0.74441   -0.574502   0.500327
C -3.95997  -0.0499044  -1.34741   -2.08049    0.274171   0.530418
C -2.61577   0.125305   -1.28102    0.310492   0.504205  -0.703155
C  2.51337   0.264482    0.869268   0.998918  -0.374391  -1.31955 
C  3.85823   0.502243    0.952718   1.3044    -1.19523   -1.71568 
H  7.6908    1.36191    -0.337893   0.682934  -0.229613  -0.134385
H  6.14671   2.03118    -0.395838  -0.403804   0.805648  -0.518226
H  6.7395    1.11502    -1.82086   -0.356058  -0.673165   0.87858 
H  7.78444  -1.08391     1.0333    -1.04298    0.4114    -0.255537
H  7.41973   0.523316    1.60265    0.72074    0.988401   1.01585 
H  6.2807   -0.754602    1.98629   -0.0959484 -0.296795   0.406914
H  4.95728  -1.78891    -1.27746   -0.424702   0.257185  -0.341681
H  2.48328  -1.94936    -1.63841   -0.13751   -0.407686  -0.598504
H  0.159885 -1.2843      0.221571  -0.964359  -0.843168   0.31414 
H -0.213827  1.5706     -0.542804  -0.267556   0.0877371 -0.668638
H -2.18644   0.174724    2.10641    0.336431   0.138262  -0.50762 
H -4.52946   0.00748035  2.01545    0.246201  -0.129055  -0.663282
H -4.52319  -0.0670604  -2.29486    0.460957  -0.121164   0.579962
H -2.11729   0.29585    -2.2303     0.210692  -0.264784   0.16459 
H  1.89125   0.843309    1.47865   -0.935638   0.494421   0.821138
H  4.21635   1.24594     1.61505    0.416872   0.364963   0.57665 
36
Energy=-231.729607803 Properties=species:S:1:pos:R:3:forces:R:3
C -2.72022   1.52744   -3.80363    0.776567  -0.402789   0.63623  
N -2.94711   1.11365   -2.41377   -1.57809    1.49023   -1.12185  
C -4.26056   0.544183  -2.16139    0.342204   1.00485    0.464669 
C -1.88261   0.923077  -1.5553     1.11521   -2.04599    0.967371 
C -1.40793   1.9206    -0.702553  -1.56799   -0.212299  -0.982738 
C -0.273687  1.7414     0.0153135  1.98244   -1.11856    1.39224  
C  0.402229  0.506116   0.0913119 -0.328966  -1.17254   -2.49184  
C  1.68772   0.0158058  0.635899   0.279235   1.59479    2.03672  
C  2.9842   -0.126073   0.337944  -1.16271    0.0604042 -1.86233  
C  4.09938  -0.473959   1.17792    0.0707559 -0.0813175  1.40405  
C  4.40789   0.245467   2.3414     0.071328  -0.157555   0.166627 
C  5.37878  -0.237435   3.20155   -0.153253   0.720706   1.02221  
C  6.09151  -1.39285    2.95343   -0.375326  -0.204692  -2.48863  
N  7.10117  -1.7973     3.81223    0.97861    0.0303906  2.02198  
O  6.79492  -1.67103    5.00305    0.663146  -0.320552  -0.514139 
O  8.20167  -2.16284    3.41278   -1.17978    0.101908   0.0501331
C  5.84646  -2.08582    1.73819    0.926559  -0.152844   1.4124   
C  4.86719  -1.61563    0.924597  -0.718364  -0.607201  -0.942115 
C -0.200526 -0.573201  -0.599705  -0.297037   1.55481   -0.390085 
C -1.26772  -0.385365  -1.43513   -0.749168   2.34868   -0.0858778
H -3.19242   0.802338  -4.44037   -0.662543  -0.249072  -0.525126 
H -1.66729   1.34141   -3.97256    0.522951   0.466372  -0.179396 
H -2.98106   2.54813   -4.1708    -0.0376979 -0.522942   0.871184 
H -5.11767   1.2644    -1.97523    1.12058   -0.264071   0.0564813
H -4.5111    0.028653  -3.04544   -0.69188   -1.02208   -0.97464  
H -4.16084  -0.132437  -1.334     -0.23982   -0.285782   0.432246 
H -2.03677   2.80687   -0.629393   0.590361   0.0696355 -0.0937601
H  0.114185  2.52432    0.623715   0.22259    0.639048   0.254994 
H  1.45312  -0.137945   1.66813    0.244801  -0.207853   1.18873  
H  3.24383  -0.161031  -0.712454   0.0918176  0.393508  -0.326976 
H  3.93908   1.17598    2.65865   -0.197688  -0.361705  -0.498848 
H  5.53607   0.307475   4.14904    0.13721   -0.392328  -0.594894 
H  6.38335  -3.0314     1.55706   -0.32172    0.704817  -0.0289829
H  4.603    -2.25676    0.089217  -0.0318364  0.311056  -0.175891 
H  0.25985  -1.51178   -0.622949   0.613659  -1.17601    0.263236 
H -1.58484  -1.17667   -2.06227   -0.456159  -0.533025  -0.363393 
36
Energy=-230.657818472 Properties=species:S:1:pos:R:3:forces:R:3
C  5.63065  -1.81256  -3.32122  -0.529218   0.507423  -0.589644 
N  5.25312  -0.517929 -2.73663   1.94616   -0.412773   0.837499 
C  5.74703   0.67518  -3.40447  -0.126375  -0.212421   1.07491  
C  4.17899  -0.480158 -1.86987  -2.53708    0.924519  -0.259433 
C  4.31774  -0.584313 -0.48515   1.10418   -0.0548587 -1.41848  
C  3.2321   -0.68979   0.317495 -2.52709    0.304966   1.16353  
C  1.91103  -0.53115  -0.14957  -0.65604    2.95443   -2.86646  
C  0.543252 -0.22227   0.383206  1.03967   -2.07301    2.87473  
C -0.338712  0.747531  0.650389  2.68548    1.6598     0.526727 
C -1.25638   0.768614  1.79642  -1.20063   -0.779199  -0.684281 
C -1.39126   1.59449   2.92167   0.456501   0.0314941 -0.530008 
C -2.54353   1.52028   3.68484   0.193216   0.648572   0.668    
C -3.56942   0.639547  3.40843   1.49837   -0.370326  -1.63588  
N -4.66523   0.620748  4.25706  -1.99606   -1.17166    1.47403  
O -4.44637   0.106227  5.35941  -0.363465   0.807248  -0.807363 
O -5.7704    0.980451  3.86526   1.03638   -0.146886   0.288637 
C -3.40876  -0.259367  2.32069  -1.66489    0.559412   1.24536  
C -2.28752  -0.147847  1.56412  -0.293319  -0.405373  -0.599509 
C  1.77394  -0.205474 -1.52102   1.79363   -0.900095   0.0544214
C  2.84314  -0.224604 -2.37459   2.01795   -0.945364   0.977311 
H  6.55185  -1.67741  -3.85724   0.771778  -0.0728951  0.160825 
H  4.9066   -1.92339  -4.11827  -0.544083  -0.938249  -0.452386 
H  5.69229  -2.7629   -2.74009  -0.262507   1.26941    0.204008 
H  6.41115   1.3772   -2.80941  -0.87344   -0.822581  -0.0269124
H  6.34959   0.312823 -4.18914   0.63323   -0.0381499 -1.15953  
H  4.89525   1.20658  -3.78449  -0.266124   0.666226  -0.297799 
H  5.34037  -0.524365 -0.115167 -0.360969  -0.465842   0.212386 
H  3.34337  -0.822691  1.36798   0.224452  -0.0552127  0.700883 
H  0.368895 -1.13505   0.912939 -0.999068  -0.811715   0.902283 
H -0.10237   1.73837   0.283849 -0.0481019  0.259236  -0.26973  
H -0.661101  2.32494   3.26749   0.0394631 -0.261711  -0.563356 
H -2.65367   2.24345   4.51208   0.0329351 -0.58411   -0.428842 
H -4.24378  -0.934492  2.07146   0.638571   0.330066   0.164948 
H -2.27433  -0.740373  0.654478  0.290213  -0.0517976  0.177824 
H  0.825826 -0.109203 -1.95142  -1.22443    0.40094   -0.339026 
H  2.67988  -0.143298 -3.41707   0.0707202  0.25049   -0.779673 
36
Energy=-232.384299822 Properties=species:S:1:pos:R:3:forces:R:3
C -0.236512  5.4478    1.18256   -0.791545   -0.187375  -0.0252766
N -0.664232  4.56574   0.0911575  0.104051    1.86055    0.838474 
C -1.19039   5.28072  -1.05996    0.943361    0.384981   0.414004 
C -0.13772   3.29165   0.0140576  2.30261    -0.912357  -1.78829  
C -0.806042  2.16446   0.493996  -0.615715    1.70451   -0.0125759
C -0.195209  0.956414  0.532188   0.925652   -1.30002   -0.57128  
C  1.06379   0.711451 -0.0538828 -0.971531    1.19185   -1.05333  
C  1.65953  -0.576416 -0.222883   0.675421   -0.214396   0.730307 
C  1.18898  -1.80642   0.0125738  0.231619    1.15955    1.38008  
C  2.05787  -2.96111   0.0798414 -0.00140311 -0.768321  -0.508696 
C  3.36166  -3.10002   0.577106  -0.147283    0.28137   -0.0312111
C  3.95235  -4.3516    0.595025   0.936567    0.401571   0.488486 
C  3.32551  -5.4825    0.11267   -0.505448    1.79418   -1.40847  
N  4.03208  -6.67573   0.0687305  0.221065   -2.15427    1.06499  
O  3.35807  -7.61034   0.515976   0.672282   -0.115571  -0.618241 
O  5.21003  -6.76419  -0.261244  -1.23574     0.469792   0.174735 
C  2.03769  -5.34073  -0.469112   0.998747   -1.54391    0.692226 
C  1.46157  -4.11209  -0.446275  -1.05616    -0.303103   0.255011 
C  1.65165   1.80353  -0.737645  -0.721082   -0.161705   1.32429  
C  1.11753   3.06171  -0.675882  -1.80711    -0.141888   1.52439  
H  0.118405  4.8903    2.02957    0.534493   -0.53128    0.116212 
H -1.1745    5.85217   1.541     -0.251209    0.810031   0.171109 
H  0.475615  6.28268   0.981329  -0.356636   -0.700386  -0.409533 
H -0.714969  6.27175  -1.34251   -0.250196   -0.911516   0.784394 
H -1.02805   4.64399  -1.88354   -0.143866   -0.717757  -1.23915  
H -2.23933   5.41413  -0.874924  -0.631711    0.377382  -0.181922 
H -1.84478   2.32665   0.778555   0.334327   -0.250353   0.396871 
H -0.689422  0.110106  0.94823   -0.430691   -0.381875   0.318692 
H  2.69845  -0.542576 -0.47523    0.527041    0.175164  -0.492739 
H  0.19946  -1.87705   0.445956  -0.143203   -0.490202  -0.463847 
H  3.98051  -2.29757   0.976359  -0.606444    0.0724592 -0.112228 
H  4.94484  -4.43931   1.07113   -0.56069    -0.069606  -0.456309 
H  1.5171   -6.24822  -0.816408   0.370227    0.661049   0.0538191
H  0.421081 -4.07587  -0.754145   0.171458    0.28531   -0.206402 
H  2.60131   1.71251  -1.16576    1.10274    -0.416764  -0.738128 
H  1.6693    3.88177  -1.05414    0.175997    0.642913  -0.410458 
36
Energy=-233.369206668 Properties=species:S:1:pos:R:3:forces:R:3
C  3.09089  -3.02803   2.38717    0.116603   0.117417   -0.0302951
N  2.71977  -1.64072   2.47024    1.9219    -0.307105    1.19933  
C  3.45418  -0.817229  3.43106   -0.571773   0.681792   -1.75867  
C  1.69323  -1.13387   1.73178   -1.1625     0.526421   -0.466696 
C  0.372068 -1.57352   1.96101    0.333797   0.409283    0.0625471
C -0.655888 -1.05768   1.20273   -0.566554  -0.296042    0.453783 
C -0.469176 -0.140317  0.18016    0.750598   0.722205   -0.345398 
C -1.47211   0.461648 -0.654719  -0.884685  -0.00793115 -0.670049 
C -2.77356   0.1023   -0.797203  -0.112101   0.407862    0.135852 
C -3.83412   0.795994 -1.51449    0.560455   0.165668   -0.199688 
C -3.55654   1.91324  -2.34842   -0.43959   -0.90945     0.595654 
C -4.58215   2.52667  -3.01687    0.64893    0.328448   -0.724086 
C -5.88067   2.06813  -2.86891   -0.621387   0.493305   -0.0584895
N -6.92999   2.76278  -3.57822   -0.621978  -0.331204    0.622232 
O -6.59764   3.5991   -4.39325   -0.156008  -0.0459691  -0.0640987
O -8.09633   2.48893  -3.28693    0.996743   0.18375    -0.346098 
C -6.1897    1.02896  -2.00128   -0.173096  -0.375376    0.0397111
C -5.16797   0.353556 -1.36708    0.293243  -0.100099    0.105871 
C  0.841969  0.335473  0.0169616  0.163666   0.239609   -0.206928 
C  1.88742  -0.110688  0.779961   0.215653  -0.92376     0.0759907
H  3.6306   -3.23993   1.45958    0.254781   0.0703782  -0.081839 
H  2.19223  -3.58765   2.34668   -0.887522  -0.956612    0.0473327
H  3.69698  -3.37368   3.23174   -0.214666   0.321187   -0.132747 
H  4.4483   -1.1962    3.62422   -0.0664509 -0.111666    0.101704 
H  3.52019   0.177236  2.97179    0.330169   0.050247    0.189709 
H  2.84327  -0.689647  4.30224   -0.052565  -0.150286    0.902357 
H  0.19193  -2.19742   2.83995   -0.0699608  0.0037627  -0.570687 
H -1.67623  -1.27596   1.45261   -0.27174   -0.414064    0.124967 
H -1.13308   1.26993  -1.30922    0.108597  -0.173928    0.446909 
H -3.16725  -0.730467 -0.25675    0.0619594 -0.487074    0.438251 
H -2.5399    2.2344   -2.46368    0.0733403  0.140947   -0.0579535
H -4.35315   3.32267  -3.73378   -0.290586  -0.223709    0.388719 
H -7.23046   0.741956 -1.87091    0.251127   0.0269563  -0.0818006
H -5.38654  -0.5367   -0.754882   0.15011    0.654072   -0.308933 
H  1.04368   1.08806  -0.734374  -0.0392274 -0.0371465  -0.0423421
H  2.90268   0.163712  0.532902  -0.0292824  0.30811     0.21588  
36
Energy=-231.866885464 Properties=species:S:1:pos:R:3:forces:R:3
C -6.25806  -1.07784   -2.33952    0.0255157 -0.241674   -0.697796 
N -4.99637  -0.837242  -2.98767   -1.13705    0.596276   -1.28065  
C -4.94459  -0.746547  -4.44899    0.263481  -1.28895     1.13073  
C -3.85133  -0.714651  -2.25976    1.5086    -0.163732    0.795319 
C -3.36599  -1.81007   -1.51423    0.0332797  0.482582   -0.84818  
C -2.21049  -1.67063   -0.777253   1.02179   -0.32016     0.697262 
C -1.4957   -0.486047  -0.688311  -0.858419   3.0095     -0.304913 
C -0.381985  0.149689   0.0787503  1.66664   -2.01461     1.60258  
C -0.229277  0.769128   1.27716   -1.29027   -1.41919    -1.36685  
C  0.947717  0.861229   2.1308     1.52973    0.555091   -0.177111 
C  1.41545  -0.231671   2.91023   -0.740133   1.19443    -1.15527  
C  2.55603  -0.0894448  3.65443    0.616867  -0.627659    0.199711 
C  3.23893   1.11553    3.65619   -0.269633   0.333938    0.343636 
N  4.42273   1.23719    4.4752     0.378433   0.173536    1.23093  
O  5.46493   0.823917   4.00915   -0.313264   0.163713    0.110442 
O  4.29629   1.70764    5.60784    0.0307448 -0.434483   -1.44755  
C  2.76185   2.22192    2.96593    0.387575   0.136958    0.0833174
C  1.65218   2.08582    2.1582    -0.487425  -0.357142   -0.125736 
C -1.95665   0.568513  -1.49301   -0.401772   0.110106   -0.460281 
C -3.07156   0.460987  -2.28016   -1.07547   -0.341413    0.13161  
H -7.08108  -0.713463  -2.96118    0.122215  -0.139992   -0.0656408
H -6.27022  -0.496715  -1.45377   -0.122615   0.430841    1.13328  
H -6.44678  -2.1274    -2.08866    0.0443088 -0.107472   -0.0661758
H -4.41287   0.109205  -4.84163   -0.0998758  0.238677    0.0891571
H -4.4345   -1.6698    -4.75175    0.257776   0.129671   -0.533278 
H -5.95273  -0.849614  -4.79753   -0.410159   0.431036   -0.401664 
H -3.84374  -2.78028   -1.67137    0.161873   0.403937    0.44306  
H -1.75453  -2.52589   -0.317003  -0.172588  -0.428245    0.427676 
H  0.546096 -0.14202   -0.421459   0.264893   0.0213558   0.280529 
H -1.07695   1.15968    1.79629   -0.83437   -0.0182445   0.177588 
H  0.881184 -1.16077    2.87381   -0.101665  -0.158088    0.0174628
H  2.96767  -0.96121    4.17462   -0.177416   0.463761   -0.0636114
H  3.29804   3.1647     3.0446    -0.12179   -0.198198   -0.108503 
H  1.31938   2.92485    1.52544    0.142363  -0.568027    0.488129 
H -1.41373   1.50485   -1.50295   -0.0395501  0.00845088  0.0377344
H -3.48236   1.33149   -2.77062    0.197374  -0.0565839  -0.316943 
36
Energy=-231.487910828 Properties=species:S:1:pos:R:3:forces:R:3
C -3.47225  -0.929327    5.15782   -0.0973425  0.167148  -0.546781  
N -3.53614   0.226012    4.3027    -0.0478358  0.603816   0.221067  
C -4.09036   1.49568     4.78273   -0.248445  -1.90862    0.791493  
C -3.09022   0.163682    3.0169     0.456666  -0.163696  -1.77457   
C -3.75473  -0.651614    2.07614    0.179847   0.851072   0.304786  
C -3.28947  -0.710616    0.780839  -0.0192384 -0.202999  -1.50753   
C -2.16285  -0.0342151   0.338934   3.70554    2.03871    1.35458   
C -1.18708   0.219315   -0.808394  -1.99842   -1.86538   -2.795     
C  0.117034  0.12716    -1.17448   -1.63131   -0.123468   1.77056   
C  0.706671  0.00660848 -2.50113   -0.318716   0.508632  -1.37978   
C  0.995471  1.13728    -3.31286   -0.30733   -1.23779    0.952273  
C  1.53607   0.953105   -4.55738    0.487422   0.718522  -0.281334  
C  1.7858   -0.326774   -5.02412   -0.163474   0.0352988 -0.540629  
N  2.33113  -0.461051   -6.35506    0.45066   -1.03096   -0.194112  
O  1.95696   0.321959   -7.20422    0.206668  -0.0357212  0.245324  
O  3.11867  -1.38905    -6.55202   -0.800802   0.892353   0.235436  
C  1.44166  -1.45003    -4.28383    0.455038  -0.225124  -0.023319  
C  0.956478 -1.29059    -3.00262   -0.205871   0.324796   0.564268  
C -1.55986   0.824897    1.2719    -0.180339   0.289762   1.23422   
C -2.01656   0.954494    2.55597   -0.263505  -0.629929   0.9046    
H -3.51438  -1.85924     4.58329    0.204861   0.231207  -0.14507   
H -4.35097  -0.901081    5.74896   -0.88719   -0.169485   0.998935  
H -2.59435  -0.961543    5.81233    0.108726   0.165764  -0.0851739 
H -4.32205   2.22208     4.016      0.348129  -0.198896  -0.138127  
H -5.01518   1.17085     5.27611   -0.33627    0.497799  -0.00423414
H -3.45841   1.85661     5.56938    0.464024   0.824544   0.321921  
H -4.71073  -1.09015     2.37277    0.554734  -0.156511  -0.245269  
H -3.85818  -1.21397     0.0229527 -0.243735  -0.597462  -0.102707  
H -1.89399   0.389698   -1.62563    0.41735   -0.0782658 -0.856367  
H  0.882129  0.0421224  -0.43422    0.300721  -0.386873   0.782879  
H  0.813837  2.11815    -2.91931   -0.0737754  0.174618   0.0327066 
H  1.84855   1.82681    -5.13963   -0.230561  -0.461084   0.0585115 
H  1.60042  -2.43554    -4.71522    0.0172494  0.217899   0.144939  
H  0.773544 -2.17053    -2.36436   -0.0470809  0.621097  -0.441633  
H -0.703867  1.41609     0.97298   -0.0453729 -0.0318334  0.184147  
H -1.44582   1.50774     3.28758   -0.211025   0.34107   -0.0410236 
36
Energy=-232.539360814 Properties=species:S:1:pos:R:3:forces:R:3
C -6.6177    1.67378    -0.204704  -0.00656123 -0.177685   0.748613  
N -6.10178   0.330464   -0.199356  -0.869989   -0.0233768 -0.467845  
C -7.0327   -0.79598    -0.292745   1.29935     0.555346   0.948825  
C -4.75972   0.117608   -0.10141    1.60903    -0.46937    0.376224  
C -4.06898   0.483869    1.07334   -0.433234   -0.651919  -0.396304  
C -2.71078   0.269125    1.15674    0.818787    0.0525336  0.512394  
C -1.95337  -0.262117    0.124182  -0.571591    0.107195  -2.09104   
C -0.522632 -0.426552   -0.147216   2.06977     0.200884   1.48002   
C  0.503737  0.461324   -0.185371  -1.76253    -0.478556   0.252418  
C  1.93787   0.235814   -0.0640914  1.01332    -0.999542  -0.349445  
C  2.7609   -0.0649491  -1.18341   -0.939804    0.40499    1.23704   
C  4.10011  -0.280898   -0.996637   0.547731    0.165969  -0.737838  
C  4.6431   -0.219377    0.276031   0.303115   -0.627765   0.121807  
N  6.05232  -0.492719    0.439362   0.477636   -0.381939  -0.755877  
O  6.66054   0.16833     1.25622   -0.139498   -0.256386   0.0356624 
O  6.55978  -1.34107    -0.297495  -0.602808    0.879319   0.752018  
C  3.84931  -0.00443973  1.3949     0.236056    0.378573   0.181761  
C  2.51016   0.279842    1.2271    -0.569686    0.100902  -0.321736  
C -2.67118  -0.684102   -1.00666   -0.170659   -0.225252  -0.139375  
C -4.02798  -0.53702    -1.11462   -0.631538    0.83709    0.167208  
H -7.11705   1.89998     0.741913   0.0178513   0.212808   0.286359  
H -7.36741   1.69607    -0.952929  -0.806684    0.372184  -0.947004  
H -5.87872   2.45687    -0.406679   0.0612114  -0.518652   0.053099  
H -7.08816  -1.25653    -1.26948   -0.189871    0.0529738 -0.290429  
H -6.66215  -1.5247      0.439318  -0.0861766  -0.26193   -0.275055  
H -7.96953  -0.45083     0.0967005 -0.679376    0.073584  -0.247851  
H -4.66568   0.78558     1.93772    0.442639    0.183357  -0.366914  
H -2.19521   0.41348     2.08655    0.0927788   0.450951   0.377343  
H -0.234371 -1.4808     -0.193123   0.00705647  0.128664   0.0231741 
H  0.310085  1.51078    -0.22676   -0.507371    0.652825   0.230104  
H  2.32016  -0.084341   -2.16083   -0.0692556  -0.0520996 -0.166761  
H  4.7475   -0.414322   -1.8702    -0.168243   -0.129134   0.480401  
H  4.3092   -0.0244087   2.38011   -0.118983    0.0729095 -0.218267  
H  1.88713   0.552296    2.0947     0.335655   -0.331223  -0.601339  
H -2.14177  -1.14988    -1.82785    0.0471923   0.0635094  0.00292996
H -4.52803  -0.735157   -2.05151   -0.0553063  -0.361739   0.105675  
36
Energy=-232.962438878 Properties=species:S:1:pos:R:3:forces:R:3
C -6.77789   0.556667  -1.54145     0.434112    0.341901    0.378496 
N -6.11123   0.186023  -0.32138    -0.268256   -0.418922    0.500205 
C -6.86095  -0.0501556  0.916221   -0.546309    1.1129     -1.56314  
C -4.75567   0.0537873 -0.290504    1.73935     0.0537529   0.0318736
C -3.93      1.18165   -0.484218   -0.24384    -0.390847    0.350026 
C -2.56073   1.03286   -0.457103    0.203521    0.665477    0.152216 
C -1.925    -0.187001  -0.284366   -0.524665   -0.676577    0.731179 
C -0.51056  -0.41391   -0.128722    1.77574     0.322438   -0.816174 
C  0.504935  0.486327  -0.0892813  -1.2926     -0.317894    0.519732 
C  1.9269    0.285562   0.157721    0.908154   -0.902143   -0.193297 
C  2.52493   0.463084   1.43505    -0.801555   -0.157335   -1.38809  
C  3.86113   0.209986   1.59471     0.183811   -0.123727    0.822394 
C  4.62415  -0.202643   0.514969    0.579138    0.462551   -0.0912564
N  6.0387   -0.420026   0.71272     0.278257    0.225944    0.854602 
O  6.57006  -1.29128    0.0548907  -0.00247068  0.257735   -0.0687499
O  6.6055    0.25496    1.57487    -0.621631   -0.64886    -0.88752  
C  4.08232  -0.309079  -0.759099    0.184588   -0.363236   -0.16048  
C  2.72686  -0.1227    -0.933159   -0.441059    0.0779323   0.195398 
C -2.76391  -1.28252   -0.0232433   0.251095   -0.305976   -0.0692387
C -4.12822  -1.17383    0.00923156 -0.532833    0.418872   -0.806458 
H -6.32729   1.44778   -1.98808     0.199538   -0.0953184  -0.0544794
H -7.76311   0.82657   -1.26058    -1.16691     0.207886    0.0209688
H -6.81917  -0.232562  -2.3001      0.153896   -0.129523    0.175935 
H -6.26204  -0.198809   1.80415     0.2167     -0.172195   -0.32039  
H -7.44464   0.873945   1.01417    -0.119367    0.0257973   0.618969 
H -7.57848  -0.822102   0.722054   -0.335337   -0.854179    0.38442  
H -4.40962   2.16351   -0.4964      0.33421    -0.343963   -0.335782 
H -1.92154   1.89458   -0.465556    0.0347769   0.444303   -0.289082 
H -0.206874 -1.4628    -0.193851   -0.174567    0.203813    0.391865 
H  0.299984  1.53431   -0.106886   -0.488679    0.637275    0.0515517
H  1.9077    0.761492   2.25965    -0.102229    0.0593991   0.155436 
H  4.29744   0.25203    2.59865    -0.0124308   0.0946592  -0.518417 
H  4.73236  -0.577859  -1.5884     -0.162665   -0.00353912  0.188075 
H  2.26329  -0.301909  -1.91709     0.283251    0.254542    0.665437 
H -2.32502  -2.25357    0.166519    0.0715786   0.0086525  -0.0218721
H -4.74733  -2.05733    0.0657001   0.00568381  0.0284077   0.395647 
36
Energy=-232.884865448 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63036   1.90232   -0.00134508 -0.0504612 -0.344189  -0.0503501  
N -6.00298   0.829085   0.722465   -0.900825  -1.09482    0.527417   
C -6.76393   0.0546607  1.70779    -0.439907   1.77888   -0.68672    
C -4.69059   0.516569   0.532795    1.58268   -0.0549138 -0.145364   
C -3.68428   1.43615    0.897511   -0.272942  -0.528003   0.155305   
C -2.36131   1.11024    0.694261    0.460299   0.541225   0.311928   
C -1.94466  -0.0746874  0.107386   -0.623592  -0.992545  -0.610805   
C -0.614358 -0.509751  -0.233372    1.52476    0.148677   0.0731794  
C  0.472921  0.24877   -0.52609     0.0871835  0.507936   0.406796   
C  1.8842   -0.0995795 -0.633875   -0.272221  -1.09945   -0.168146   
C  2.879     0.772417  -1.15419    -1.26007   -0.795312   0.651418   
C  4.18133   0.352948  -1.20863     0.592674   0.676123   0.197677   
C  4.52133  -0.916675  -0.771872    0.0645126 -0.126066  -0.462251   
N  5.90348  -1.31985   -0.891435    0.962657  -0.146477   0.943952   
O  6.21029  -2.05313   -1.80922    -0.176094   0.26793    0.262111   
O  6.67868  -0.923446  -0.0184421  -0.859893  -0.267161  -1.03667    
C  3.55876  -1.81559   -0.331923    0.216034  -0.241332   0.216882   
C  2.25098  -1.39561   -0.206779   -0.0420716  0.12687   -0.0851846  
C -2.95761  -1.00322   -0.182221   -0.0322624 -0.347975   0.020546   
C -4.28193  -0.743923   0.0483079  -0.473736   0.776634  -0.32326    
H -6.40008   1.85576   -1.06971    -0.073816  -0.272107  -0.0230438  
H -6.20418   2.80279    0.359105    0.185088   1.41201    0.309779   
H -7.71834   1.94022    0.121042    0.32444   -0.274133   0.112453   
H -6.17309  -0.552242   2.37994     0.187367  -0.0265136 -0.341648   
H -7.27556   0.843033   2.27432    -0.0768068 -0.29388    0.513415   
H -7.53881  -0.472377   1.18794    -0.419442  -0.910237  -0.0791569  
H -3.98652   2.3152     1.47209     0.281162  -0.162783  -0.490213   
H -1.58255   1.73437    1.0882      0.156522   0.509218  -0.0125727  
H -0.451728 -1.59136   -0.25104    -0.316343   0.285766   0.0372514  
H  0.385525  1.30978   -0.61094    -0.58321    0.6686     0.00606565 
H  2.59338   1.75832   -1.46469    -0.0271015  0.178179  -0.132677   
H  4.95886   1.06036   -1.51691    -0.271353  -0.423098   0.000264042
H  3.86358  -2.82224   -0.0557367  -0.101542   0.223842   0.00986052 
H  1.49314  -2.06283    0.2355      0.596218   0.445706  -0.39068    
H -2.69148  -1.96615   -0.59878     0.0410596  0.0405291 -0.051147   
H -5.04412  -1.41531   -0.319637    0.0110332 -0.187128   0.333586   
36
Energy=-233.304313558 Properties=species:S:1:pos:R:3:forces:R:3
C  2.72156   -3.5672    -2.43089   0.272531   0.491387   -0.543053 
N  2.28444   -2.21591   -2.65959   0.71989    0.552223   -0.670346 
C  2.98215   -1.35907   -3.62331   0.627721  -1.81561     0.71318  
C  1.24582   -1.68012   -1.95945  -1.04569    0.603061    1.05073  
C  1.35352   -1.49448   -0.564724 -0.0144483  0.163139   -0.466615 
C  0.293349  -0.957742   0.132213  0.394356   0.289165    0.620076 
C -0.914748  -0.613588  -0.454408  0.0179172  0.877944   -0.917311 
C -2.00969    0.105409   0.157691 -0.994433  -0.570715    1.06283  
C -2.07945    0.746865   1.35221  -0.0338028  0.10302    -0.319726 
C -3.20481    1.46544    1.93335  -0.195584  -0.251844   -0.499424 
C -4.51413    1.35507    1.39092   0.99839    0.202779    0.610027 
C -5.54623    2.03796    1.97694  -0.666028  -0.670134   -0.364617 
C -5.31057    2.83985    3.08135  -0.456215   0.62381     0.117366 
N -6.42963    3.55629    3.64806   0.611758   0.549324    0.507441 
O -7.51389    3.41398    3.12054  -0.0376666  0.0340177   0.183099 
O -6.20694    4.29442    4.61022  -0.250096  -0.688672   -0.780711 
C -4.0295     3.02642    3.58356   0.226115  -0.0599678   0.367133 
C -2.98443    2.30005    3.05205   0.186054  -0.229684   -0.187328 
C -0.974455  -0.740441  -1.85171  -0.400921  -0.0872281  -0.16205  
C  0.0711495 -1.22207   -2.59262   0.420711  -0.904208    0.177953 
H  2.44536   -4.21318   -3.26935   0.111388  -0.00840798 -0.244983 
H  2.19444   -3.92914   -1.58617  -0.396539  -0.373491    0.918426 
H  3.79878   -3.66221   -2.25568  -0.020638   0.171234   -0.0502499
H  2.89097   -0.295904  -3.44845  -0.354054  -0.10972     0.0812335
H  4.0264    -1.66801   -3.48785   0.217598   0.465348   -0.183501 
H  2.7157    -1.67787   -4.61115  -0.293171   0.330813   -0.877341 
H  2.33582   -1.64208   -0.109171 -0.547459  -0.21993     0.0317808
H  0.405599  -0.683745   1.16348   0.182856  -0.227454    0.432672 
H -2.96647   -0.0495226 -0.349452  0.377356   0.329517   -0.206979 
H -1.20483    0.868665   1.95287   0.659952  -0.062366    0.103349 
H -4.67408    0.710001   0.549313 -0.118043  -0.0332897  -0.109887 
H -6.56826    1.8738     1.61842   0.402489   0.3015      0.179941 
H -3.88299    3.71249    4.41446  -0.0461466 -0.208994   -0.156185 
H -1.98051    2.3593     3.50344  -0.629021   0.0457652  -0.388616 
H -1.87515   -0.443617  -2.37346  -0.0430851  0.0102256   0.0527969
H -0.057303  -1.44508   -3.64183   0.115958   0.377446   -0.0811193
36
Energy=-231.323907086 Properties=species:S:1:pos:R:3:forces:R:3
C -6.04315   2.50891    1.80261   0.177723  -0.696576    0.0126471 
N -5.7266    1.80868    0.586129 -0.971869   0.396889   -0.472055  
C -6.66108   1.77895   -0.542798  0.0181628  1.54353     1.71152   
C -4.5625    1.10951    0.476424  1.49482   -1.20454    -0.088     
C -4.3455   -0.033452   1.27509  -0.149849   0.358946   -0.843588  
C -3.16121  -0.727514   1.15892   0.995726  -1.22084     0.0623856 
C -2.1288   -0.347144   0.315405  1.74875    3.47158    -2.78139   
C -0.708821 -0.605939  -0.206699  0.379112  -3.64312     2.03898   
C  0.496709 -0.0483422 -0.487763 -2.23483    0.355139    0.610365  
C  1.81095  -0.671434  -0.567532  0.475455  -1.27503    -0.390377  
C  2.20211  -1.4765    -1.67188  -0.453518   0.899804    1.21749   
C  3.44707  -2.04653   -1.68294   0.35832   -0.22159    -0.826708  
C  4.31114  -1.84939   -0.6186    0.141256  -0.62915     0.258326  
N  5.60153  -2.49853   -0.646841  0.16645   -0.765331   -0.610945  
O  6.5649   -1.84412   -0.303564 -0.183941  -0.17029     0.173315  
O  5.65143  -3.65643   -1.06749  -0.14506    1.23912     0.428661  
C  3.92613  -1.13239    0.506492  0.347026   0.319212   -0.00611665
C  2.70303  -0.494979   0.513985 -0.606958   0.269587   -0.243712  
C -2.39404   0.750082  -0.519969 -1.11309    0.985684   -0.13425   
C -3.57532   1.44059   -0.475639 -0.688667   0.561568    0.773646  
H -5.88449   1.87668    2.68109   0.217771   0.00290087  0.0195868 
H -7.08297   2.707      1.75861  -1.04444    0.471709    0.212984  
H -5.49937   3.44919    1.94506   0.159614  -0.0653112  -0.199869  
H -7.09733   0.807524  -0.730471  0.18292   -0.273184   -0.107904  
H -7.44032   2.47636   -0.21014  -0.296214  -0.294327   -0.42717   
H -6.20843   2.24233   -1.39652   0.246126  -0.197868   -0.769193  
H -5.19213  -0.41711    1.84977   0.603928   0.159206    0.0657273 
H -3.03473  -1.67064    1.6546   -0.0358891 -0.243583    0.608888  
H -0.730284 -1.69959   -0.196976  1.02438   -0.451828   -0.0703207 
H  0.591058  1.00978   -0.597582 -0.161342   0.843813    0.349482  
H  1.5232   -1.59492   -2.4935   -0.119663  -0.0657458  -0.125322  
H  3.78181  -2.58336   -2.57725  -0.0615791  0.0555485   0.513714  
H  4.61535  -1.05418    1.34399  -0.163243   0.0566097  -0.200077  
H  2.42334   0.160514   1.35495   0.0738099 -0.549486   -0.514542  
H -1.64465   1.06685   -1.23387  -0.210397   0.135327    0.0680447 
H -3.69107   2.36458   -1.0233   -0.170803  -0.158381   -0.314212  
36
Energy=-232.903253164 Properties=species:S:1:pos:R:3:forces:R:3
C -7.03422  -0.57349    -0.191838 -0.274518   0.679698   0.517172  
N -6.03985  -0.326406    0.81822  -0.978279   0.38618    1.1726    
C -6.4204    0.0271038   2.18905  -1.33761   -0.78057   -1.55952   
C -4.7146   -0.336503    0.5026    1.67373    0.34718   -0.526229  
C -4.19126   0.627218   -0.385472 -0.167079  -0.282962   0.518198  
C -2.8506    0.601689   -0.7013    0.315355   0.691459  -0.151574  
C -1.96757  -0.353329   -0.22144   0.0128516  0.209346   1.66556   
C -0.512446 -0.340598   -0.281453  1.15146   -0.0222781 -1.86939   
C  0.385912  0.662047   -0.457145 -0.985608  -0.47472    0.158541  
C  1.83454   0.583898   -0.585362  0.494986  -0.69848    0.0581892 
C  2.45756  -0.312922   -1.49546  -0.651214   0.854719   0.975602  
C  3.82403  -0.351968   -1.57429   0.226352  -0.331832  -0.795958  
C  4.59066   0.467593   -0.762567  0.465041  -0.357628   0.15351   
N  6.02745   0.362498   -0.869443  0.509236   0.947205   0.387573  
O  6.51008  -0.74582    -0.982911 -0.144632   0.207184  -0.183858  
O  6.6763    1.40876    -0.80225  -0.66146   -0.986293  -0.0201018 
C  4.01023   1.29587     0.188871  0.185907   0.44797   -0.0821928 
C  2.63608   1.40101     0.243183 -0.489135  -0.0232193 -0.204255  
C -2.49427  -1.25818     0.714473  0.197354  -0.406549  -0.0750216 
C -3.80866  -1.24019     1.09691  -0.85466   -0.0888264 -0.76971   
H -8.01814  -0.703026    0.268287  0.137367   0.187081  -0.00743361
H -6.79095  -1.49877    -0.646886  0.221042  -0.964974  -0.786737  
H -7.10706   0.202514   -0.961665  0.041366   0.0977081  0.0492985 
H -6.09698   1.01012     2.50257   0.302781   0.0681798  0.0416373 
H -7.51598  -0.00149062  2.13311   0.0869362  0.349017   0.469321  
H -6.14721  -0.769835    2.8514    0.52293   -0.151829   0.678     
H -4.84215   1.45677    -0.672543  0.307681  -0.444611  -0.25493   
H -2.41058   1.40312    -1.26281  -0.0709287  0.272898  -0.446952  
H -0.121361 -1.35244    -0.422383  0.106027   0.127257   0.526812  
H  0.072503  1.68228    -0.418639 -0.492991   0.527446   0.228763  
H  1.84118  -0.92043    -2.12871  -0.0929431 -0.120361  -0.0987469 
H  4.2981   -0.970631   -2.34406  -0.0538932  0.189447   0.477246  
H  4.65326   1.87681     0.845799 -0.166042  -0.0747944 -0.184893  
H  2.16095   2.1279      0.922153  0.27993   -0.604106  -0.356037  
H -1.84334  -1.99882     1.16093   0.075211   0.0237252 -0.0246152 
H -4.21422  -2.0373      1.70289   0.10745    0.200333   0.320139  
36
Energy=-233.251846427 Properties=species:S:1:pos:R:3:forces:R:3
C  0.359708 -2.19024    5.05414    0.240303   0.110032   0.0518799
N  0.814154 -1.00963    4.36938    1.20519   -0.23541    1.76247  
C  1.76479  -0.15734    5.08398   -0.0970006 -0.16938   -1.92232  
C  0.338812 -0.675635   3.1371    -0.627763   0.557719  -1.09819  
C -1.02097  -0.336928   2.97104    0.568085   0.250861   0.0421661
C -1.4901   -0.0075242  1.71837   -0.738468   0.202206   0.017174 
C -0.70401  -0.0226014  0.576484   1.25023   -0.475826  -0.324088 
C -1.06599   0.20223   -0.801311  -0.898865   0.447559  -0.895963 
C -2.25058  -0.0429613 -1.41762    0.0495413  0.45438    0.149766 
C -2.71353   0.424932  -2.71657    0.625362  -0.0342654 -0.140072 
C -1.80954   0.946399  -3.68177   -0.917897  -0.42958    0.678782 
C -2.28663   1.36499   -4.89509    0.83608   -0.0270419 -0.467409 
C -3.6418    1.29212   -5.17165   -0.305456   0.72828   -0.373893 
N -4.11237   1.78269   -6.4465     0.773695   0.237873  -0.325139 
O -5.13174   1.29802   -6.89389   -0.0794282  0.18395    0.0772017
O -3.42019   2.6231    -7.02509   -0.649972  -0.757812   0.56538  
C -4.55535   0.859893  -4.21941   -0.261     -0.336728  -0.025784 
C -4.0938    0.372617  -3.01448    0.25136   -0.167668   0.290472 
C  0.65948  -0.29321    0.775925   0.34265    0.130385  -0.0897023
C  1.18101  -0.577108   2.00946   -0.325201  -0.683283   0.5835   
H  0.916804 -3.0741     4.73003    0.267018  -0.0959732  0.056002 
H -0.647949 -2.34823    4.76767   -1.18451   -0.329745  -0.0854468
H  0.420699 -2.11863    6.14559    0.0504576  0.222176  -0.272006 
H  2.4751   -0.724818   5.66933   -0.0762544 -0.0545628  0.168098 
H  2.29402   0.407596   4.30616    0.243061  -0.0575681  0.22618  
H  1.20586   0.571466   5.63615   -0.16787    0.325906   0.854302 
H -1.62173  -0.199014   3.87343    0.0203989 -0.293755  -0.495918 
H -2.48202   0.382837   1.59634   -0.500154  -0.128404   0.121674 
H -0.293292  0.653856  -1.43028   -0.0853635 -0.0965828  0.397908 
H -3.03301  -0.555216  -0.901887  -0.273734  -0.201912   0.628233 
H -0.762475  0.971058  -3.45149    0.144741   0.0337205 -0.0681672
H -1.57776   1.67322   -5.67131   -0.45277    0.0502299  0.272234 
H -5.61582   0.876463  -4.45952    0.245642  -0.0664978  0.0422731
H -4.79594  -0.0677732 -2.28773    0.463968   0.408528  -0.413189 
H  1.3337   -0.273664  -0.0706126 -0.0537713 -0.0514332 -0.0230645
H  2.19946  -0.923854   2.10745    0.117695   0.349623   0.0346638
36
Energy=-232.790232279 Properties=species:S:1:pos:R:3:forces:R:3
C -0.258123  -1.52774   5.4237    0.0411682   0.536949  -0.274173 
N  0.775613  -1.92971   4.49599  -1.7409     -1.48984    1.68274  
C  1.82724   -2.72909   5.02288   1.80906    -0.706136  -0.536862 
C  0.916516  -1.22668   3.32803   0.561538    1.16099   -1.93294  
C  0.209317  -1.5556    2.14691  -0.185646   -1.89005    1.07935  
C  0.288452  -0.883468  0.972411  0.476344    0.313732  -0.670517 
C  1.21219    0.184411  0.834276 -0.811049   -0.77108   -0.141562 
C  1.39892    0.826574 -0.430649  0.545925    0.444307  -0.161053 
C  0.849799   0.4715   -1.60636  -0.307387    0.661427   0.412681 
C  1.07543    1.07372  -2.87389   1.42109     0.673875  -1.23607  
C  2.0282     2.10799  -3.12002  -0.815157   -0.356841  -0.500271 
C  2.3105     2.5032   -4.42057   0.959357    0.266369   0.654523 
C  1.74949    1.85095  -5.51622   0.050255    0.311709   1.05444  
N  1.99139    2.27058  -6.81114   0.777665    1.28139   -1.70536  
O  2.84203    3.15196  -6.94485  -0.19554    -0.323129  -0.103884 
O  1.3556     1.83083  -7.76497   0.190288   -0.150728   0.825391 
C  0.8609     0.840229 -5.28292  -0.76109    -0.323709  -0.65342  
C  0.515693   0.489762 -4.02673  -0.0901364  -0.27976    1.37465  
C  1.95042    0.521171  1.96062   0.00538832  0.178328   0.586009 
C  1.79507   -0.143743  3.17099  -0.536323    0.291037   0.235509 
H -0.0819975 -0.510638  5.78186   0.115925    0.313664   0.228665 
H -0.362202  -2.15722   6.31211   0.167902   -0.182724  -0.542031 
H -1.16821   -1.48774   4.85309  -0.807869   -0.113081   0.0190457
H  2.67412   -2.07014   5.08594   1.0987      0.366522   0.909086 
H  1.71706   -3.30832   6.00125  -0.481596    1.04628   -1.5302   
H  2.18454   -3.40992   4.21043  -0.570769   -0.255228   0.580858 
H -0.293518  -2.53726   2.12139  -0.243305    0.716854   0.33379  
H -0.304058  -1.26608   0.131563  0.396154    0.39195    0.37756  
H  2.12607    1.63107  -0.428849  0.029436   -0.0177627  0.0530795
H  0.0913191 -0.266992 -1.63124  -0.445279   -0.744461   0.0633094
H  2.4523     2.60693  -2.26977   0.267449    0.156423  -0.0802625
H  3.08205    3.25353  -4.63029  -0.481346   -0.14461    0.233872 
H  0.413417   0.392431 -6.13843  -0.321529   -0.461504  -0.408623 
H -0.179576  -0.296348 -3.86222  -0.504279   -0.550082  -0.0455099
H  2.63302    1.36395   1.95201  -0.04329    -0.0854361 -0.217513 
H  2.23017    0.306346  4.05084   0.42886    -0.265641   0.0356971
36
Energy=-231.042949252 Properties=species:S:1:pos:R:3:forces:R:3
C  6.30617   1.10755     2.52414    0.333369    1.01394    0.0328441
N  5.6289    1.68686     1.38419    0.174001   -0.514516  -0.235268 
C  5.7996    3.05124     0.993813   1.87806     1.02755    0.670263 
C  4.46727   1.07659     0.988705  -2.31584    -1.21046   -0.772255 
C  4.44271   0.00136586  0.0685642  1.92399     0.723546  -0.23946  
C  3.32999  -0.656458   -0.339577  -1.15123    -0.167067  -0.422822 
C  2.0527   -0.208365    0.0852808 -0.0398635   1.1629    -1.6062   
C  0.840776 -0.590183   -0.64002   -0.782217   -2.00543    0.969944 
C -0.404561 -0.0829168  -0.598468  -1.74549     1.00073    1.51226  
C -1.89363  -0.46123    -0.618601   1.98371    -2.33291   -3.41469  
C -2.63509  -0.0366446  -1.76229   -0.240105   -0.327095   0.959353 
C -3.67969  -0.812831   -2.24569    0.0383828   0.883972  -0.529922 
C -3.97573  -2.05744    -1.6944    -0.12127     2.21606   -0.418131 
N -5.076    -2.76957    -2.13781   -1.0297     -2.03868   -1.24515  
O -4.96773  -3.99025    -2.00932   -0.332311    0.194368   0.149504 
O -6.0497   -2.25719    -2.68258    1.00812     0.282397   0.586669 
C -3.24686  -2.47933    -0.619064  -0.72503    -0.679629   0.786476 
C -2.27657  -1.70779    -0.0868315  1.17248     0.934047   0.344897 
C  2.02832   0.865122    0.965095   0.346186    0.419408   0.629128 
C  3.19211   1.47381     1.41934    0.134643   -0.604165   0.652494 
H  7.22866   1.66485     2.70367    0.0838597  -0.0440313 -0.131257 
H  6.58815   0.0531869   2.45227   -0.47228     0.18253   -0.396458 
H  5.67578   1.29586     3.3742    -0.272234   -0.414331   0.994122 
H  6.25513   2.9726      0.0233974 -0.260336    0.483343  -1.17894  
H  5.0097    3.87632     0.982047   0.533843   -1.56131    0.437776 
H  6.68909   3.37814     1.58814   -0.854437    0.441428  -0.0123452
H  5.36722  -0.190464   -0.502085  -0.231184   -0.243906   0.765729 
H  3.46073  -1.46008    -1.0755    -0.383731    0.373119   0.327488 
H  0.970291 -1.59498    -1.02674   -0.278828   -0.241412  -0.25861  
H -0.555167  0.917334   -0.285262   0.947747    1.53154    0.545145 
H -2.40219   0.925043   -2.1778     0.07613     0.0326593 -0.380862 
H -4.22029  -0.531638   -3.15725    0.173613    0.111267   0.492525 
H -3.52667  -3.41241    -0.190439   0.0361162  -0.601107   0.363802 
H -1.72099  -2.04901     0.751819   0.3703     -0.383111   0.509463 
H  1.09474   1.22718     1.38177    0.00168105 -0.0965849 -0.255653 
H  3.11196   2.14619     2.26047    0.0198684   0.450939  -0.23186  
36
Energy=-231.842707238 Properties=species:S:1:pos:R:3:forces:R:3
C  5.25885    3.94077  -0.924292 -0.49538    -0.000330453  0.145964  
N  5.37076    2.63355  -0.315442  0.526184    0.334835    -0.631014  
C  6.6061     1.92836  -0.431251  1.43547     0.672775     0.549192  
C  4.22325    1.90634  -0.134788 -2.32956    -1.68395      0.073692  
C  3.44485    1.98566   1.04469   1.98594     0.859168     0.509757  
C  2.29049    1.31155   1.26945  -0.989656   -1.39642      0.110804  
C  1.83275    0.364224  0.317727  0.839561   -0.626342    -0.0203547 
C  0.844644  -0.689435  0.538183 -1.82872     0.526625     0.791719  
C -0.142581  -1.00683  -0.318879  0.44369     0.142745    -1.3267    
C -1.39683   -1.72987  -0.296794 -0.667448   -1.63556      3.29712   
C -1.42015   -2.91269   0.502237 -0.892416    0.450741    -0.58785   
C -2.63089   -3.47934   0.876875  0.409085   -0.583381     0.564177  
C -3.84494   -2.87056   0.566892  1.97487    -0.916003    -0.64316   
N -5.04618   -3.48738   0.86693  -2.55233    -1.01711      1.67385   
O -5.72245   -2.89368   1.70864   0.136221   -0.121647    -0.553768  
O -5.39826   -4.56315   0.391355  0.938235    1.00701      0.0366058 
C -3.82338   -1.72166  -0.171435 -0.986779   -0.0349938   -0.3594    
C -2.66135   -1.19446  -0.609314  2.15017     0.649952    -0.384896  
C  2.58401    0.231083 -0.841982  0.441146    0.628215    -0.566997  
C  3.726      0.988601 -1.07275  -0.354104    0.764662    -0.292057  
H  4.21214    4.218    -1.07038  -0.0428746  -0.238109     0.00859078
H  5.7532     4.06982  -1.89141   0.188219   -0.254646     0.137616  
H  5.64459    4.61845  -0.184418  0.500565    0.815576     0.0565541 
H  6.63504    1.27743   0.423649 -0.0706409  -0.993821     0.1421    
H  6.97368    1.36616  -1.35519  -0.8859      0.850524     0.698617  
H  7.36672    2.68404  -0.112364 -0.0420389  -0.360625    -0.83348   
H  3.90586    2.48025   1.91647  -0.424421    0.318732    -0.661632  
H  1.8034     1.45606   2.24225  -0.00072728 -0.278538    -0.560227  
H  0.742877  -1.00017   1.57213  -0.0890852   0.00968119   0.124089  
H -0.0427711 -0.77244  -1.34668   0.641765    1.28298     -1.02693   
H -0.48019   -3.37637   0.732915  0.0386592  -0.106619     0.273423  
H -2.66743   -4.35249   1.5391    0.184632    0.204679    -0.471405  
H -4.76745   -1.30541  -0.432503 -0.435976    0.508756    -0.240256  
H -2.66188   -0.302043 -1.18553  -0.138908    0.651963    -0.37074   
H  2.26672   -0.428028 -1.64273  -0.0133181  -0.104718     0.279713  
H  4.12993    0.996139 -2.07415   0.405867   -0.326791     0.0572854 
36
Energy=-230.919495164 Properties=species:S:1:pos:R:3:forces:R:3
C  5.0994     1.67645    3.92946   -0.349578   0.228762  -0.376944 
N  5.24834    1.11961    2.60333    1.51096   -1.05197    1.91253  
C  6.46337    1.37933    1.91026    0.475394   0.415217  -1.83424  
C  4.12405    0.702407   1.9399    -1.92406   -0.744071  -1.34892  
C  3.60539   -0.608799   2.0628     1.9573    -0.140119   0.781662 
C  2.48613   -1.06994    1.45282   -0.961476  -0.313188  -1.20292  
C  1.79584   -0.241647   0.530776   1.00311   -0.0933119 -1.34641  
C  0.853097  -0.733473  -0.475813  -2.01089   -0.839954   1.04915  
C -0.0495717 -0.0177232 -1.17065   -1.46055    1.81722    0.0238986
C -1.4732    -0.0394646 -1.73599    1.55253   -4.1088    -1.18355  
C -1.57443   -0.130269  -3.1571    -0.626546   0.299511   0.97247  
C -2.64147   -0.799926  -3.74045    0.292499   0.168877  -0.712087 
C -3.58583   -1.47357   -2.96908    1.7823     1.03906   -0.547575 
N -4.65806   -2.09922   -3.57891   -2.8695    -1.45442   -0.94634  
O -5.61233   -1.37452   -3.8661     0.908977  -0.290941   0.0877909
O -4.69401   -3.31576   -3.7406     0.550803   0.965796   0.229365 
C -3.47306   -1.41367   -1.6092    -1.32486   -0.0543981  0.232399 
C -2.48653   -0.706352  -1.0206     1.53765    0.881086   0.470989 
C  2.28908    1.04407    0.355631   0.419371   0.711132   0.594824 
C  3.39947    1.50961    1.04957   -0.374126   0.294917   0.837967 
H  4.64197    2.66748    3.88028   -0.0555097  0.439942  -0.0118185
H  6.02713    1.78939    4.49771   -0.0625328 -0.414762  -0.378287 
H  4.39188    1.0483     4.43967   -0.163814  -0.333107   0.627884 
H  6.35264    2.39578    1.57863    0.89754    1.33291   -0.147024 
H  7.48711    1.24355    2.39849   -1.73919   -0.165503  -0.166062 
H  6.43689    0.859359   0.920202   0.261638  -0.312481   0.891089 
H  4.25867   -1.36362    2.53252   -0.519656   0.558113   0.334726 
H  2.21405   -2.11918    1.62472   -0.114918   0.52604   -0.298215 
H  0.69911   -1.80339   -0.389076  -0.216777  -0.185373  -0.0341987
H  0.10688    1.01799   -1.32591    1.1643     1.37171    0.44739  
H -0.844428   0.394835  -3.74285    0.172982  -0.192142  -0.28258  
H -2.7031    -0.930241  -4.82741    0.0976885  0.336977   0.426013 
H -4.2352    -1.89828   -1.04621   -0.295546  -0.303078   0.592221 
H -2.41467   -0.666937   0.0385111  0.0058804 -0.146386   0.721927 
H  1.78197    1.75633   -0.286108   0.0926975 -0.269547  -0.0628196
H  3.59251    2.57193    1.03398    0.385914   0.0262872 -0.354311 
36
Energy=-231.341532807 Properties=species:S:1:pos:R:3:forces:R:3
C -4.51089    1.35003  -0.503323   0.360753   -0.420052   -0.525492  
N -3.61216    0.977901  0.566922  -1.38031     0.982298   -0.434985  
C -3.93097    1.47156   1.86366   -0.252336   -0.618808    1.52254   
C -2.32612    0.631609  0.243787   2.57565    -0.312045   -0.402893  
C -1.94284   -0.698822 -0.0501919 -2.03434    -0.210515    0.985028  
C -0.695048  -1.09654  -0.399897   1.1453      0.00901393 -0.0435547 
C  0.369889  -0.159214 -0.39148   -0.434335   -0.730299    1.82771   
C  1.73599   -0.668033 -0.37257    1.73007     0.200646   -1.54781   
C  2.8298    -0.340589  0.338945  -0.319409    1.32376     0.925533  
C  4.31729   -0.392476  0.330995   0.210942   -3.23047    -2.82841   
C  4.85326   -1.69792   0.546894   0.609541    0.957241   -0.0659912 
C  6.1194    -2.0201    0.0774158 -0.227293   -0.837085    0.443377  
C  6.86079   -1.12262  -0.687755  -0.83057    -1.01084     1.8771    
N  8.15443   -1.43212  -1.06843    1.94592    -0.786664   -1.82605   
O  8.457     -1.02574  -2.19164    0.161593    0.106324    0.414076  
O  8.92351   -2.11096  -0.393831  -1.15471     0.565226   -0.00851683
C  6.33615    0.116586 -0.921611   0.927206    0.678202   -0.105101  
C  5.14       0.476253 -0.411846  -1.95058     0.133966    0.726865  
C  0.0441658  1.15324  -0.0777691 -0.186521    0.368991    0.00282938
C -1.2589     1.54215   0.208577  -0.304339    0.0518332  -0.917977  
H -3.97749    1.43948  -1.45269    0.180631    0.0592237   0.0308815 
H -5.06098    2.28535  -0.365724   0.13017    -0.180153    0.380719  
H -5.17208    0.509615 -0.612745  -0.973472   -0.18702    -0.28319   
H -3.00582    1.49633   2.41037    0.645284    0.662408    0.403892  
H -4.50908    2.44048   2.04209    0.728528   -1.20491    -0.831153  
H -4.43247    0.621415  2.39      -0.580867    0.686296   -0.0803342 
H -2.66094   -1.49546   0.208381   0.0547419   0.493749   -0.661012  
H -0.539224  -2.16787  -0.580036   0.237072    0.594518    0.0579694 
H  1.87115   -1.24662  -1.27972    0.463531   -0.357706   -0.124865  
H  2.72459    0.169095  1.26113   -1.33122     1.02759     1.05685   
H  4.27644   -2.3811    1.14043   -0.0539932  -0.316302   -0.127559  
H  6.52176   -3.03468   0.18224   -0.193955    0.440699    0.219899  
H  6.94534    0.796235 -1.469      0.170842    0.560746   -0.383032  
H  4.74736    1.44518  -0.600122  -0.192128    0.67802    -0.268113  
H  0.791255   1.93886  -0.108728   0.129486   -0.258879    0.0995569 
H -1.47543    2.59993   0.22445   -0.00688315  0.0810001   0.491213  
36
Energy=-230.598798843 Properties=species:S:1:pos:R:3:forces:R:3
C  6.65821   0.787406   1.44186    1.04956   -0.346701  -0.756868 
N  6.12767   0.0957012  0.286625  -1.6641    -0.965267   0.544225 
C  6.81683  -0.0422437 -0.959144   2.36993    1.18517   -0.130301 
C  4.76376  -0.0254394  0.229161  -2.85156   -0.20981   -0.0857666
C  4.06713  -1.11302    0.808162   1.93257   -0.604089  -0.0291572
C  2.7211   -1.27323    0.805164  -1.51252   -0.216002  -0.717566 
C  1.90537  -0.355442   0.0945469  0.322811  -0.211233  -1.61682  
C  0.521374 -0.573253  -0.324109  -0.726565  -0.802519   1.7666   
C -0.443199  0.364368  -0.3435    -2.02954    1.702      2.75135  
C -1.91182   0.384779   0.238304   1.00737   -1.42098   -4.05546  
C -2.88612   1.42298    0.133675   0.87549   -0.808343   0.314114 
C -4.21679   1.11081   -0.109614   0.115933   0.860358  -0.172041 
C -4.62399  -0.20012   -0.346836   0.626647   1.98162    0.341255 
N -5.96873  -0.47267   -0.524959  -2.13838   -1.41979   -0.818397 
O -6.37486  -1.47908    0.0585669  0.148214   0.428336  -0.100043 
O -6.68741   0.174671  -1.28117    0.836394   0.188201   0.650728 
C -3.68727  -1.19176   -0.277681  -0.576949  -1.21303    0.616346 
C -2.40264  -0.918845   0.0309296  0.401366   0.26711    0.509977 
C  2.55103   0.711131  -0.515851   0.882826   0.67882    0.24087  
C  3.92746   0.884833  -0.435129   0.0142365  0.415319   0.747795 
H  7.63858   0.368857   1.68164    0.132635  -0.1766     0.0840289
H  6.07177   0.755617   2.36459   -0.313973  -0.178826  -0.712521 
H  6.83791   1.79612    1.11679    0.0640473  1.05528    0.32944  
H  7.52236  -0.81793   -0.722619   0.52546   -1.13528   -0.635302 
H  6.37314  -0.228871  -1.99508   -0.192086   0.447267   2.04722  
H  7.51117   0.834249  -0.989805  -0.451209   0.0491882 -0.807979 
H  4.66785  -1.98608    1.11487   -0.186014   0.722981   0.415713 
H  2.32012  -2.17953    1.27667   -0.112386   0.510744  -0.324505 
H  0.220727 -1.61511   -0.314515   0.027558  -0.144683   0.301247 
H -0.180978  1.38768   -0.416731   0.804399   0.948019  -0.023036 
H -2.56367   2.42919    0.321534  -0.09842    0.308898  -0.195732 
H -4.9669    1.89779   -0.251925   0.408318  -0.214248   0.312401 
H -4.03645  -2.18743   -0.416921  -0.0287215 -0.693924  -0.196703 
H -1.68688  -1.70197    0.0840859  0.193768  -0.572157  -0.0575561
H  1.99133   1.48708   -1.02666   -0.0523959 -0.291516  -0.051327 
H  4.33194   1.83922   -0.737737   0.195284  -0.124313  -0.486231 
36
Energy=-230.96892774 Properties=species:S:1:pos:R:3:forces:R:3
C -1.38555   4.34032  -2.8144    0.683152   0.192435     0.0710636 
N -0.238876  3.52944  -3.16164   0.78629    0.788625     0.409919  
C  0.147321  3.30888  -4.51821  -1.44659   -0.708393    -1.25646   
C  0.221045  2.64716  -2.21916   0.979733  -1.91934      1.8748    
C  1.21028   2.99129  -1.26713   0.14665    1.49602     -1.39702   
C  1.68489   2.17124  -0.297731  0.640373  -1.17179      0.561092  
C  1.25929   0.818706 -0.250342  1.3561    -0.772985    -1.31597   
C  1.98625  -0.239581  0.453878 -0.371905   1.29039      1.3932    
C  1.57203  -1.49044   0.725307 -2.1426     0.212722     2.71287   
C  1.69338  -2.1584    2.13025   1.90016   -1.37492     -2.64939   
C  0.91974  -3.06804   2.91262   0.577005   1.07288     -0.810892  
C  1.54872  -4.0266    3.69548  -0.752413  -0.337826    -0.0487402 
C  2.93206  -4.18941   3.67331  -1.00386    0.759539    -0.0869896 
N  3.5696   -5.10544   4.48934   0.282532  -1.95246      1.5302    
O  2.8772   -6.04395   4.88694   0.278872   0.230063    -0.0940008 
O  4.73812  -4.96591   4.83934  -0.67908    0.32261     -0.668726  
C  3.67183  -3.33966   2.90114   1.23064    0.371977     0.483242  
C  3.08683  -2.35334   2.19055  -0.271514   0.468948     0.21039   
C  0.311469  0.42911  -1.18676  -0.891452   0.36872     -0.509534  
C -0.207015  1.31409  -2.12443  -0.66042    0.350122     0.577843  
H -1.37499   4.59099  -1.75098   0.199161  -0.249408     0.0129031 
H -2.37264   3.91903  -3.02537   0.0502725 -0.233458    -0.285617  
H -1.22502   5.26493  -3.3386   -0.468254   0.617615    -0.35687   
H -0.561557  3.93961  -5.02325   0.122346   0.767195    -0.948205  
H  1.18996   3.47684  -4.95357  -1.12669   -0.125012     1.39381   
H -0.243277  2.30795  -4.82941   0.87441   -0.000297481 -0.0341099 
H  1.77211   3.92419  -1.44379  -0.739319  -0.137942     0.368174  
H  2.4691    2.56838   0.359372 -0.34144   -0.485123    -0.176558  
H  2.79165   0.172693  1.05165  -0.0301716  0.0370153    0.379874  
H  0.831333 -1.94278   0.118643 -0.783227  -0.285683    -0.354855  
H -0.14477  -2.93251   2.92614  -0.243671  -0.254845     0.00775539
H  0.969569 -4.77047   4.2554    0.112005   0.558028    -0.104176  
H  4.72875  -3.45801   2.94088   0.696217  -0.0312664   -0.193682  
H  3.67671  -1.69854   1.59751   0.581754   0.188587    -0.252027  
H -0.107765 -0.571112 -1.17714   0.253268   0.08706      0.00192493
H -1.08864   1.00978  -2.66864   0.201669  -0.139794    -0.445226  
36
Energy=-230.652335222 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81408   -0.0295271 -0.671808   0.852217  -0.257571   0.777004  
N  6.07555   -0.479134   0.488645   0.163232   1.77847    0.650816  
C  6.67795   -1.27547    1.50542    0.117292  -1.62968   -0.11762   
C  4.70929   -0.423059   0.396903  -2.8088     0.154189   0.0836539 
C  3.965      0.726683   0.753954   1.87004    0.127475   1.0017    
C  2.61823    0.849325   0.660941  -1.83326   -0.382063   0.0539852 
C  1.83566   -0.268167   0.271665   1.28925   -0.949863  -0.0789959 
C  0.396497  -0.403791   0.307326  -1.69455    1.60855   -0.0438666 
C -0.392336   0.177306  -0.614616  -0.963949   3.52092    0.613969  
C -1.74761    0.956559  -0.408294  -0.119512  -3.81285   -1.08848   
C -2.51433    1.76576   -1.30014    0.973293  -0.635633   0.910671  
C -3.89969    1.67618   -1.30925    0.0109297  0.418386  -0.464413  
C -4.57264    0.742155  -0.524806   1.54729    1.04772   -1.02915   
N -5.95513    0.702022  -0.527765  -3.24988   -0.285563   0.526464  
O -6.52143    1.56171    0.149396   0.617107  -0.370191  -0.617174  
O -6.5768    -0.190487  -1.09728    0.942603   0.565376   0.215171  
C -3.83816   -0.0545467  0.306687  -0.985995  -0.319945   1.00862   
C -2.49695    0.0672805  0.386074   0.59241    0.626636   0.00545623
C  2.52364   -1.42794   -0.0579521  0.880652  -0.127083  -0.202428  
C  3.91093   -1.49964   -0.018878   0.409808   0.359803  -0.717965  
H  7.84268    0.183163  -0.370905   0.0382592  0.134506   0.0886223 
H  6.44847    0.86446   -1.1851    -0.407825  -0.325279   0.37046   
H  6.86732   -0.876108  -1.33206    0.0482009 -0.307679  -1.05529   
H  7.37662   -1.85788    0.932663   1.31392   -0.463624   0.198107  
H  7.19902   -0.847568   2.42751   -0.916476   0.101408  -1.24976   
H  5.96698   -2.08513    1.80587    0.13325    0.898299   0.336773  
H  4.49377    1.5075     1.32656   -0.0648127 -0.160358  -0.816866  
H  2.17388    1.79584    0.994317  -0.113991  -0.573633  -0.26074   
H -0.0697742 -0.795556   1.20458    0.376203   0.119231   0.23823   
H  0.02495    0.512492  -1.52829    0.779668   0.260499  -0.723189  
H -1.98745    2.48474   -1.8978    -0.0675506  0.0557619 -0.374278  
H -4.49997    2.24614   -2.02832    0.451494   0.0214751  0.390954  
H -4.38308   -0.725386   0.927741  -0.14791   -0.617493   0.400466  
H -1.94046   -0.557728   1.04038   -0.0235962 -0.45075    0.400493  
H  2.00067   -2.30547   -0.422275  -0.126927   0.166717   0.17172   
H  4.38376   -2.34628   -0.493914   0.117911  -0.296163   0.396874  
36
Energy=-231.989028348 Properties=species:S:1:pos:R:3:forces:R:3
C -0.591746   5.44767  -0.085841 -0.130189  -0.467941  -0.0637264
N  0.586704   4.88729   0.53796   0.143072   0.313873  -0.597328 
C  1.75773    5.68856   0.706926 -0.196489   2.02577    0.322411 
C  0.767787   3.5303    0.474706  0.490874  -2.83882   -0.315109 
C  0.27162    2.64533   1.46163  -0.0263126  2.00588    0.897651 
C  0.397519   1.29584   1.43975   0.890851  -1.47663   -0.0792745
C  1.16269    0.677542  0.417509  0.987505   0.733689   0.223093 
C  1.69308   -0.682475  0.409972 -1.80304   -0.340441   0.617992 
C  1.52564   -1.55202  -0.602829  0.104802   0.578336   2.43058  
C  1.60587   -2.96915  -0.347913  0.124956  -1.85838   -1.15634  
C  1.10209   -3.82676   0.676185  0.759592   0.884799  -0.761814 
C  1.17885   -5.20557   0.53364  -0.576815   0.11839    0.578633 
C  1.65984   -5.7895   -0.636094  0.12495    1.03242    2.01484  
N  1.81204   -7.16178  -0.72396  -0.664971  -2.6648    -0.705462 
O  1.40842   -7.64438  -1.78343   0.42245    0.0972519  0.213035 
O  2.24435   -7.86278   0.18659  -0.2532     1.19961   -0.35726  
C  2.1138    -4.96979  -1.62986   0.575769  -0.708103  -0.845306 
C  2.11747   -3.62884  -1.48212  -0.470198   0.660514   0.322569 
C  1.69503    1.51226  -0.555583 -0.368311   0.783169  -0.461118 
C  1.48878    2.8865   -0.542626 -0.834664   0.0870795 -0.361788 
H -1.21821    4.66408  -0.518648  0.19255   -0.138499  -0.0150322
H -0.417469   6.18068  -0.878741  0.268548   0.0169523  0.192586 
H -1.15802    5.86487   0.727018 -0.584192   0.725611   0.191618 
H  1.96446    5.61441   1.75914   0.956126  -0.35265    0.671326 
H  2.73383    5.62006   0.117536 -1.5066    -0.369864   0.23413  
H  1.35893    6.73306   0.67141   0.640514  -0.39887   -0.540935 
H -0.0728579  3.09404   2.40881  -0.403902  -0.123266  -0.741126 
H -0.021045   0.73656   2.28621   0.305687  -0.0104576 -0.55031  
H  1.96608   -1.07743   1.38231  -0.0769648 -0.0269028  0.0452292
H  1.32092   -1.19176  -1.5773   -0.269424  -0.0172069 -0.638361 
H  0.7369    -3.36786   1.57495  -0.261155  -0.0904336  0.179227 
H  0.743656  -5.87806   1.28239   0.35458    0.449192  -0.110463 
H  2.51852   -5.44514  -2.49178   0.24148   -0.131597  -0.660233 
H  2.47712   -3.00521  -2.26326   0.317223   0.197709  -0.578715 
H  2.24073    1.10962  -1.40198   0.0711081 -0.112374   0.269057 
H  1.73803    3.4403   -1.43549   0.453793   0.216991   0.135726 
36
Energy=-231.47426749 Properties=species:S:1:pos:R:3:forces:R:3
C  6.90504    0.917064    0.96827    0.615467   0.358133 -0.60158  
N  5.88617    1.46519     0.0986903  0.60373   -0.631793  0.2797   
C  6.06508    2.76433    -0.458854   0.751947   0.304231 -1.20102  
C  4.62261    0.95865     0.256958  -2.73791   -0.701502  0.363658 
C  4.1601    -0.178112   -0.448186   1.92645    0.710268 -1.20803  
C  2.93295   -0.738237   -0.314724  -0.904462   0.260752  0.0577152
C  1.96284   -0.117109    0.513424   1.67818   -0.513471 -1.92766  
C  0.619418  -0.625586    0.40873   -1.26771    0.205455  0.950135 
C -0.304475  -0.584334   -0.568322   0.983181   1.52922   3.12642  
C -1.72492   -0.761843   -0.180018  -1.49934   -1.00388  -1.9136   
C -2.79905   -0.0144083   0.390633   1.60029   -0.826294 -0.319428 
C -4.10839   -0.454141    0.250617  -0.22897    0.578673  0.0524168
C -4.42077   -1.57352    -0.517508   1.11434    1.62256   0.797806 
N -5.73008   -2.00944    -0.609672  -2.89527   -1.56862  -0.166235 
O -6.18139   -2.58008     0.384807   0.431201   0.659386 -0.497566 
O -6.37313   -1.91221    -1.65103    0.91313    0.234125  0.640514 
C -3.39642   -2.27241    -1.09007   -0.773512  -1.15795  -0.323119 
C -2.11142   -1.9056     -0.905129   0.361011   0.613232  0.373542 
C  2.36446    1.02014     1.20074   -0.0941431 -0.13734   0.352108 
C  3.65311    1.52963     1.0956     0.446234  -0.607516  0.412137 
H  7.79439    0.69463     0.373813   0.177827  -0.126583 -0.160075 
H  6.66484    0.00530716  1.52267   -0.483614   0.415487 -0.252202 
H  7.18066    1.72294     1.62406    0.350962   0.187096  0.94332  
H  5.16224    2.97993    -1.00087   -0.729738   0.470974  0.16711  
H  6.38354    3.68408     0.139043  -0.317876  -1.39849  -0.19708  
H  6.76181    2.60409    -1.31919    0.350823   0.550257  0.657307 
H  4.76773   -0.517789   -1.30408    0.106205  -0.142327  0.810467 
H  2.70478   -1.60844    -0.943351  -0.179921   0.428478  0.476092 
H  0.319213  -1.00343     1.37985   -0.599648   0.113698  0.200959 
H -0.0258737 -0.279888   -1.5435    -0.193514   0.258127 -0.678209 
H -2.54833    0.844262    0.983554  -0.1585     0.290807  0.0161655
H -4.94912    0.138175    0.630866   0.549046  -0.21726   0.109739 
H -3.66218   -3.14919    -1.63165    0.0402836 -0.556905 -0.489481 
H -1.32594   -2.46187    -1.35459    0.314605  -0.512853 -0.355697 
H  1.69978    1.51695     1.89908   -0.167468  -0.101113 -0.208403 
H  3.95985    2.27272     1.81654   -0.0833339  0.412942 -0.287917 
36
Energy=-232.920861203 Properties=species:S:1:pos:R:3:forces:R:3
C -1.10983   3.55348    4.70532   0.641731   -0.27213    0.0324073
N -1.93612   3.23397    3.59745  -0.454466    0.157506  -0.769173 
C -3.23966   3.87105    3.49459   0.335471   -0.723519   1.05293  
C -1.55116   2.2947     2.6605   -0.685036   -0.161103  -0.463593 
C -1.39844   2.64308    1.30989  -0.6794      0.172148   0.598498 
C -1.2155    1.72461    0.317245 -0.329431    0.0734994  0.293207 
C -1.12311   0.384184   0.61535  -0.0486137  -0.0705504  0.829363 
C -0.876938 -0.661897  -0.300438  0.461196   -0.562583  -1.36404  
C -0.883504 -0.59337   -1.66545  -0.0111509   0.981303   1.0841   
C -0.601899 -1.6793    -2.53715  -0.479248    0.422564  -0.96315  
C -0.369476 -2.96151   -2.04847   0.416121    0.389933   1.31889  
C -0.238929 -4.02795   -2.85243  -0.449487   -1.61093   -1.34893  
C -0.411502 -3.82835   -4.24886  -0.0961001  -0.512243   0.873232 
N -0.417286 -4.93126   -5.13721   0.548408    1.01923   -0.655474 
O -0.435008 -6.02281   -4.67141  -0.161499   -2.13917    1.01674  
O -0.34489  -4.71636   -6.32964  -0.14856     0.339528  -0.423298 
C -0.695507 -2.59194   -4.77397   0.172378    0.844935  -0.450212 
C -0.742871 -1.49142   -3.92878  -0.0563568  -1.39567    0.106431 
C -1.20736   0.0738659  1.97009   0.676402   -1.92904    0.277239 
C -1.48817   0.931058   2.97262   1.07702     1.27632    0.481255 
H -0.208306  2.92614    4.66415  -0.484213   -0.20868    0.450456 
H -1.59288   3.60015    5.69363  -0.00261769 -0.494491  -0.31729  
H -0.74339   4.52198    4.482     0.599926    1.58288    0.272773 
H -3.65929   3.55064    4.44965  -0.827365    0.398019   0.212246 
H -3.33192   4.96812    3.44127   0.574682   -0.361653  -0.290445 
H -3.79577   3.36169    2.72695  -0.175914    0.196194  -0.446955 
H -1.52237   3.66914    1.06987   0.068389    0.73301   -0.244193 
H -1.1773    1.9941    -0.691163  0.191807    0.69007   -1.20205  
H -0.589489 -1.59091    0.186234 -0.206138    0.0753093 -0.169751 
H -1.13378   0.357055  -2.15675   0.0889384  -0.440812   0.281404 
H -0.255455 -3.09026   -0.974867 -0.0909463  -0.0666577 -0.272741 
H -0.173184 -5.05137   -2.43336   0.236313    0.758102  -0.546348 
H -0.866392 -2.52771   -5.8654    0.142011    0.121925   0.825786 
H -1.00256  -0.573362  -4.37526  -0.109503    1.00003   -0.0181367
H -0.965325 -0.936094   2.29525  -0.324695   -0.176152  -0.312318 
H -1.39522   0.619      3.99473  -0.410049   -0.107106   0.251137 
36
Energy=-232.280590848 Properties=species:S:1:pos:R:3:forces:R:3
C -2.15705   5.42246   1.73251   0.425803    1.09347    0.261472 
N -0.983506  4.62552   1.62767  -0.19307    -1.7133     0.656892 
C  0.315911  5.12772   2.04596  -0.954479    0.669538  -0.94232  
C -1.09978   3.34277   1.12832   0.922509   -0.78076    0.0427268
C -0.801386  2.22784   1.92627   0.538236    0.85814   -0.300174 
C -0.707605  0.959046  1.43254  -0.0523992  -0.14928   -0.344228 
C -0.955943  0.70788   0.102357 -1.41949     0.876587  -0.796543 
C -1.19252  -0.515288 -0.610307  0.77675    -1.52677    0.884613 
C -1.69442  -1.68923  -0.122504  1.56964     2.33197   -0.486886 
C -1.51939  -2.86613  -0.926521 -2.14416    -1.21721    1.20458  
C -0.409842 -3.28139  -1.65683   0.377727    2.10475    0.128716 
C -0.321331 -4.5038   -2.20323   0.00671955 -2.23815   -0.379425 
C -1.38462  -5.415    -1.9608    1.0644      0.480525  -0.455077 
N -1.32096  -6.75239  -2.42396   1.66829     0.568043  -0.500607 
O -2.04758  -7.55023  -1.92977  -1.58937    -1.41762    0.790958 
O -0.467816 -7.04152  -3.23752   0.28869     0.192697  -0.464053 
C -2.47526  -5.06969  -1.2016   -0.97035     0.163353   0.209569 
C -2.58078  -3.77259  -0.717753  1.12217    -1.47679   -0.672028 
C -1.31863   1.82149  -0.650665 -0.486243   -0.340869  -1.69318  
C -1.32583   3.10369  -0.232805 -0.97784     0.772225   1.27151  
H -2.33397   5.69566   2.7823   -0.588106   -0.461921   0.0347271
H -3.05895   5.12126   1.17742   0.663239   -0.436478   0.534962 
H -1.80239   6.32328   1.30253  -0.319588    1.82198   -0.743789 
H  0.398272  5.97287   1.36051   0.747763    0.619028   0.140576 
H  0.473955  5.51043   3.06746  -0.454038   -0.546689  -0.141697 
H  1.05919   4.41109   1.7427    0.228932   -0.290901   0.28428  
H -0.557145  2.42429   2.93993   0.0801814   0.0216469  0.76178  
H -0.412492  0.150986  2.02493   0.257345   -0.972343   1.06547  
H -0.793773 -0.484238 -1.62154  -0.249656   -0.200895   0.051138 
H -2.135    -1.71085   0.883847  0.170281   -0.235771  -0.736428 
H  0.396975 -2.57015  -1.8162   -0.0500484  -0.0934742  0.181645 
H  0.619172 -4.84837  -2.67659  -0.945265    0.189704   0.108359 
H -3.23639  -5.85124  -1.0161    0.443292    0.691198  -0.101789 
H -3.41641  -3.5701   -0.109185 -0.609729    0.586514   0.465138 
H -1.70084   1.67395  -1.65887   0.360162   -0.251228  -0.0745433
H -1.75168   3.87211  -0.848374  0.291695    0.30907   -0.246345 
36
Energy=-230.95331263 Properties=species:S:1:pos:R:3:forces:R:3
C  0.679343   0.655207  -5.52943  -0.412061   1.2933     0.580402 
N -0.210163  -0.157567  -4.77529   0.847151  -1.65381   -1.34851  
C -1.13643   -0.965864  -5.55337  -0.718384   0.950292   0.691777 
C -0.203077  -0.204382  -3.39469  -0.532806  -0.742347   0.335046 
C  0.118489  -1.38867   -2.71433  -0.37089    0.594127  -0.782217 
C -0.049475  -1.54703   -1.3693   -0.430588   0.288704   1.02225  
C -0.509534  -0.505466  -0.596229 -3.21755    2.87983   -0.402902 
C -1.10442   -0.219206   0.75741   1.64862   -2.59517    0.834817 
C -2.17007    0.247565   1.4747    2.5214    -0.425926  -2.92115  
C -2.08128    0.184022   2.90638  -2.38544    0.374919   0.418019 
C -0.999125   0.457585   3.73764   0.912897  -0.431291  -1.97207  
C -1.11726    0.545201   5.07145  -0.819532   0.578612   2.22934  
C -2.41729    0.413378   5.63019   1.50034    0.243421  -0.67434  
N -2.6092     0.600679   7.02116  -0.396412   1.51471    0.387898 
O -2.696     -0.351026   7.72506   0.0527991 -1.70391    0.82415  
O -2.75151    1.73882    7.41829   0.210804   0.322601  -0.24046  
C -3.52368    0.196628   4.84658  -0.632513  -0.471713   0.195668 
C -3.36208    0.0272487  3.47803   0.869466   0.67896    1.39581  
C -0.753299   0.678885  -1.28659   0.0400766  1.68019    0.218104 
C -0.699795   0.853155  -2.6228    1.72099    0.0419019 -1.23825  
H  0.0984655  1.54064   -5.82367   0.257261   0.047547  -0.980207 
H  1.29357    0.220257  -6.33305  -0.74668   -0.20506    0.200533 
H  1.33858    1.03066   -4.79011   1.24177    0.548324   0.592874 
H -1.92964   -0.22995   -5.69535  -0.803299  -0.280361  -0.6734   
H -0.871259  -1.36573   -6.5457    0.602076   0.191183   0.746464 
H -1.5261    -1.71442   -4.88569  -0.144657  -0.624476  -0.0904411
H  0.422275  -2.20995   -3.31347   0.370301  -0.609154  -0.267399 
H  0.124892  -2.45823   -0.88942   0.366583  -1.40498    0.414884 
H -0.29206   -0.723781   1.27512  -0.264565   0.127909   1.75405  
H -3.00999    0.720414   0.947188  0.297301  -0.418444   0.562457 
H -0.0170733  0.56844    3.28433  -0.168722   0.117375  -0.0152443
H -0.266392   0.880069   5.69693  -0.697957  -0.535661  -0.355615 
H -4.50736    0.156558   5.35186   0.610069  -0.0633022 -0.553819 
H -4.24529   -0.0974279  2.91767  -0.504316  -0.208747  -0.783105 
H -0.945121   1.58853   -0.720833 -0.391473  -0.254816   0.140287 
H -0.771424   1.8369    -3.04452  -0.432063   0.15526   -0.245703 
36
Energy=-230.794981835 Properties=species:S:1:pos:R:3:forces:R:3
C  4.21678   1.17761     1.36298    0.963801   -0.0499798  0.392904 
N  3.12045   0.763187    2.16872    0.530011    0.794401  -0.905503 
C  3.3483    0.542113    3.59086   -1.50163    -0.892339  -0.538927 
C  1.89547   0.563881    1.56207   -1.03133    -0.368136   0.961134 
C  0.786453  1.35511     1.89803    0.870254   -0.741673   0.54948  
C -0.483218  1.07757     1.48173   -0.563261   -0.496369  -0.527256 
C -0.727124  0.00657289  0.652494   1.79558    -0.647019  -2.19484  
C -1.79727  -0.451418   -0.239176  -1.98536     1.29802    0.625895 
C -2.48058   0.175407   -1.24325    0.443144    0.249176   3.80011  
C -3.91292  -0.259156   -1.33266    1.5564     -0.445341  -3.51241  
C -5.1138    0.314797   -0.926022   1.82901     0.761537   1.6271   
C -6.28688   0.0243848  -1.50931   -1.72499    -0.485628  -1.58044  
C -6.27076  -0.856758   -2.6242    -0.374127    0.832957   1.07857  
N -7.46079  -1.13311    -3.34164   -0.435197    1.67967    0.272929 
O -7.48564  -2.07948    -4.05754    0.0787568  -1.82905   -1.0617   
O -8.37232  -0.335903   -3.25855   -0.308147    0.291764   0.417252 
C -5.10431  -1.40596    -3.09631    0.411276   -1.0399    -0.162632 
C -3.9161   -1.15467    -2.42346   -2.13239     0.174432  -0.21374  
C  0.400928 -0.718837    0.278347  -0.00603619 -1.13202   -1.07718  
C  1.65529  -0.545781    0.742393   1.20349     1.35925   -0.0168628
H  4.54525   2.18364     1.65964   -0.260144    0.351434  -0.658231 
H  4.1705    1.01094     0.275624  -0.506044    0.347576   0.59486  
H  4.97579   0.54888     1.75124    1.73037    -0.753155  -0.163921 
H  2.90886  -0.454122    3.66379    0.0895339  -0.400887   0.946766 
H  4.34429   0.50232     4.06134   -0.36497     0.489298  -1.04488  
H  2.67168   1.21484     4.08846    0.0985483   0.429222   0.871591 
H  0.961883  2.1492      2.57949   -0.00526104  0.659606   0.370925 
H -1.30815   1.63336     1.80042   -0.951779    1.0585     0.429624 
H -2.18483  -1.38089     0.171226  -0.44838    -0.0194947 -0.264652 
H -2.06773   1.09226    -1.68625   -0.688515   -0.427861   0.249611 
H -5.09754   0.997027   -0.0795588  0.0890114   0.0671776 -0.190082 
H -7.20676   0.582543   -1.24545    0.591392   -0.765038  -0.144681 
H -5.16825  -2.04154    -3.9999     0.183716    0.422368   0.650881 
H -3.04509  -1.56747    -2.8484     0.917889   -0.203841  -0.0429556
H  0.311054 -1.46271    -0.510896  -0.315988   -0.17191    0.223087 
H  2.47727  -1.0657      0.28989    0.221351   -0.396745   0.238167 
36
Energy=-232.271653197 Properties=species:S:1:pos:R:3:forces:R:3
C -6.99863  -0.234743   0.952253   0.472574  -1.1711     0.952935 
N -6.06769   0.195376  -0.0285539 -1.80254   -0.238842  -1.55685  
C -6.66359   0.617181  -1.29557    2.08202    1.5913     0.608468 
C -4.70175   0.0660707  0.132054   0.514969  -0.188755  -0.876214 
C -3.86667   1.19359    0.145402  -0.841694  -0.326834  -0.534501 
C -2.5049    1.11556    0.101798  -0.254253  -0.182934  -0.206359 
C -1.87621  -0.108682   0.0907484 -0.7122    -0.679983   0.26978  
C -0.484639 -0.344609   0.149075   1.44102    0.579536   0.0486381
C  0.511159  0.591453   0.135727  -1.73156   -0.619966   0.0680649
C  1.88828   0.236949   0.165831   0.743517   1.5258    -0.0521911
C  2.3736   -1.03916   -0.104185  -1.62364   -0.510844   0.367907 
C  3.68463  -1.30633   -0.206612   2.25791    0.0611084 -0.613529 
C  4.5919   -0.218205  -0.0948115 -1.03479   -1.20707   -0.262267 
N  5.97684  -0.432231  -0.301492   0.491324   0.474316  -1.41265  
O  6.66307  -0.707561   0.626966   0.761543  -0.60661    1.64604  
O  6.41062  -0.250583  -1.42049   -0.283359  -0.0227753 -0.325173 
C  4.15842   1.06712    0.117647   0.283908   0.558908   0.356378 
C  2.80277   1.30315    0.30266    0.819446  -1.14711   -0.606952 
C -2.72693  -1.20938    0.149438   1.13952   -1.63827    0.424655 
C -4.07405  -1.18503    0.0913751 -0.995243   0.760712   1.20115  
H -6.61115  -1.17064    1.37879   -0.750079  -0.407024  -0.0419417
H -8.06565  -0.259691   0.681819   0.79297   -0.291751  -0.319696 
H -6.88522   0.459547   1.74424   -0.354782   0.973094   1.34249  
H -5.85617   1.31195   -1.53275   -0.289276   0.516468  -1.29029  
H -6.82686  -0.0188185 -2.18087    0.0161697 -0.507822   0.888576 
H -7.52067   1.21583   -1.04057   -0.564431  -0.011036  -0.252021 
H -4.34774   2.13817    0.0998743 -0.250477   0.748878   0.133125 
H -1.89986   1.96458    0.0379779  0.500265   1.30322    0.0869628
H -0.227526 -1.39641    0.249829   0.0520257  0.224995  -0.073063 
H  0.24934   1.65689    0.0756415  0.252201  -0.586924   0.0866085
H  1.65816  -1.85233   -0.199596   0.190791   0.16039   -0.127971 
H  4.03774  -2.30261   -0.538392  -0.118793   0.766613   0.536347 
H  4.92323   1.86652    0.141737  -0.717754  -0.426086   0.066453 
H  2.51858   2.31029    0.423256  -0.612166   0.719881   0.232349 
H -2.30116  -2.19556    0.324078   0.301318   0.0611044 -0.359746 
H -4.64107  -2.07551    0.281832  -0.176447  -0.254606  -0.405512 
36
Energy=-231.520810483 Properties=species:S:1:pos:R:3:forces:R:3
C  0.228673  -1.9512     5.29894   0.066707  -0.673351   0.566277 
N -0.81424   -2.1391     4.35163   0.753349  -0.432997  -0.127077 
C -1.82775   -3.16846    4.58105  -0.922601   2.26506   -0.395854 
C -0.75442   -1.44137    3.16088  -0.811652  -0.326679  -1.10736  
C -1.74559   -0.508331   2.8205    0.0380915 -0.932682   0.338366 
C -1.84456    0.0590935  1.58331   0.0056617 -0.363933   0.139494 
C -0.921023  -0.233355   0.605709  0.878388  -0.0155796  0.707613 
C -0.862417   0.329895  -0.687725 -0.410196   1.14779   -1.3467   
C -1.79347    1.13      -1.28855  -1.61993   -2.31052   -1.8995   
C -1.98241    1.16685   -2.83908   2.92692    1.63179    3.18433  
C -3.02103    1.88799   -3.42056  -1.09948   -0.94124    1.40825  
C -2.88518    2.53589   -4.5878    0.589785   1.01618   -1.8944   
C -1.60511    2.52504   -5.205    -1.24764    0.522804   0.416248 
N -1.3773     3.29446   -6.37205   1.29727    0.074238   0.44314  
O -2.22385    3.33477   -7.203    -1.83665    0.10838   -1.2463   
O -0.295715   3.83132   -6.49563   0.467825   0.113498   0.22884  
C -0.535642   1.87291   -4.64279   0.659291  -0.82537   -0.127442 
C -0.724206   1.14136   -3.47788  -0.727584   0.877226  -1.21296  
C  0.0914468 -1.10722    0.992965  1.51405    0.164795  -1.46873  
C  0.17394   -1.76911    2.16506   0.11234    0.749586   1.52169  
H -0.0506458 -1.18205    6.03267   0.43944    0.513182  -0.368046 
H  1.26107   -1.87561    4.92383  -0.499495   0.379709  -0.0611932
H  0.153474  -2.85273    5.85006   0.691172  -1.08248    1.02868  
H -2.65065   -2.52372    4.26792  -1.19261   -0.854634   0.0417096
H -1.91985   -4.11815    4.0292    0.987174   0.381671   0.0627708
H -1.91767   -3.2877     5.64673  -0.018049  -0.453284   0.275385 
H -2.48969   -0.321198   3.55333  -0.49934    0.344474   0.513813 
H -2.63105    0.695359   1.32338  -1.04423    0.93864    0.031105 
H  0.0742446  0.122976  -1.19997  -0.355904  -0.267274  -0.137844 
H -2.72205    1.37274   -0.753645  0.497565  -0.0188545 -0.19211  
H -3.98692    1.89263   -2.92132   0.183519   0.170591   0.107832 
H -3.68835    3.19766   -4.9677    0.64728   -0.698744   0.0195596
H  0.440262   1.95403   -5.15812  -0.640392  -0.15339    0.501643 
H  0.135459   0.692423  -3.06672   0.469409  -0.45482    0.478215 
H  0.949219  -1.2434     0.33721  -0.278976  -0.08729   -0.366487 
H  1.06317   -2.31256    2.41934  -0.0205177 -0.506486  -0.0629642
36
Energy=-232.473694296 Properties=species:S:1:pos:R:3:forces:R:3
C -6.80834   1.22463    0.350492  -0.330074   0.298184  -0.244312 
N -6.03273   0.390771  -0.497128   0.666333   0.570789  -0.601051 
C -6.67073  -0.404372  -1.53464   -0.254242  -0.335366   1.38719  
C -4.66869   0.307052  -0.295427   0.566998  -0.748088  -0.601638 
C -3.76585   0.694128  -1.29736   -0.867747  -0.66291    0.0645658
C -2.42488   0.449866  -1.22999    0.223439  -0.160085   0.280546 
C -1.88178  -0.161206  -0.122839  -0.463591   0.55409    1.52959  
C -0.526243 -0.290806   0.335386   1.98825    0.0739755 -0.988699 
C  0.53024   0.541164   0.0911018 -1.61683    0.892917  -0.588481 
C  1.92343   0.336621   0.314456   0.427288  -0.273802  -0.312876 
C  2.2748   -0.701164   1.17261   -0.998365  -0.0951797  0.703796 
C  3.54473  -1.10113    1.33991    2.09785   -0.983519  -0.393385 
C  4.54588  -0.469803   0.553306  -0.587263  -0.613624   0.493984 
N  5.88607  -0.926827   0.579907   0.350083   1.20116    0.538529 
O  6.06973  -2.09113    0.719249   0.175481  -2.27584    0.213259 
O  6.78424  -0.112371   0.52271   -0.0415243  0.502358  -0.337276 
C  4.24163   0.521719  -0.346378   0.0446707  0.807548  -0.167247 
C  2.93215   0.973721  -0.439461   0.172797  -0.983364   0.551477 
C -2.79055  -0.470349   0.885761   0.776977  -0.666806   1.51397  
C -4.13155  -0.341884   0.823177  -0.958457   1.46669   -0.180748 
H -6.39486   2.24278    0.370063   0.217075  -0.281936   0.608995 
H -7.07697   0.818302   1.33792    0.440141   0.154356  -0.063414 
H -7.70381   1.3357    -0.204426  -1.43381    0.241466  -0.234987 
H -7.27498  -1.05641   -0.901686  -0.626203  -0.608482  -0.50872  
H -7.34353   0.0581441 -2.27513    0.623289   0.380818   0.295681 
H -5.91232  -1.02396   -1.98064    0.16414    0.0032688 -0.471597 
H -4.1868    1.11669   -2.17485   -0.189706   0.410876  -0.622171 
H -1.77667   0.678164  -2.01655    0.701454   0.567208  -1.14269  
H -0.351124 -1.2478     0.821223   0.115519   0.177525   0.0529316
H  0.348299  1.52548   -0.362037  -0.349773  -0.465671  -0.123438 
H  1.48842  -1.17782    1.7528     0.199618   0.0885509 -0.133524 
H  3.78272  -2.00391    1.93632    0.0764548  0.901531  -0.288009 
H  5.06954   0.927721  -0.958152  -0.740443  -0.1348     0.408758 
H  2.74474   1.70764   -1.17149   -0.573024   0.700755  -0.48009  
H -2.41307  -0.787998   1.85578    0.241355  -0.30107   -0.210753 
H -4.73092  -0.479218   1.70217   -0.238164  -0.403528   0.0518327
36
Energy=-229.674397043 Properties=species:S:1:pos:R:3:forces:R:3
C -6.74392    0.9847    -0.698974 -1.08527   -0.205758   1.0855   
N -6.01751   -0.23588   -0.602228  1.44289   -0.578107  -0.155616 
C -6.70463   -1.51803   -0.457861 -0.408359   0.599094  -2.42859  
C -4.63685   -0.216527  -0.560828  0.912425  -0.767985   0.331858 
C -3.87575   -0.769805  -1.60171  -0.969767  -0.142245   0.874578 
C -2.52601   -0.955488  -1.52351   1.26041   -0.071543   0.602101 
C -1.82978   -0.552098  -0.40696  -0.162124   3.28081    2.87889  
C -0.47013   -0.287757   0.199523  2.85398   -1.57358   -2.44802  
C  0.394536   0.739894   0.453074 -2.06583    1.22475   -2.00443  
C  1.86812    0.98502    0.419908 -0.174558  -2.87397    0.0979941
C  2.3915     0.704017   1.67848  -0.83522    0.769918   0.689296 
C  3.68972    0.427274   1.87524   2.38853   -0.635035   0.0577676
C  4.53229    0.361312   0.732709 -0.751118  -0.272897   1.24685  
N  5.88196   -0.0437617  0.875313  0.0966018 -0.820548  -1.12985  
O  6.56929    0.519586   1.66206   0.837642   0.977979   1.63406  
O  6.29152   -0.914036   0.134902 -0.207617  -0.270001  -0.341118 
C  4.0515     0.577609  -0.535035  0.182131   0.520306  -0.48526  
C  2.72272    0.943726  -0.702479 -0.234323  -0.459244   1.08322  
C -2.59967    0.0575657  0.580103 -0.0852252  0.98176    1.23668  
C -3.94342    0.171047   0.592365 -1.26108    0.777353  -1.07153  
H -7.79877    0.738606  -0.885299  0.304845   0.301327  -0.646736 
H -6.35748    1.82956   -1.28986   0.0336296 -0.965573  -0.271281 
H -6.73782    1.2768     0.319252 -0.419368   1.63358    1.4185   
H -6.9303    -1.58539   -1.52343  -0.962807  -1.59531   -0.333573 
H -6.19624   -2.4512    -0.165195  0.260639   1.15361    0.283231 
H -7.64323   -1.37091    0.047483 -0.136927  -0.116387   0.631274 
H -4.41523   -1.13049   -2.44113  -0.202713  -0.169697  -0.690728 
H -1.98503   -1.43586   -2.27688   0.542929  -0.535578  -1.31567  
H -0.0991275 -1.30996    0.19879   1.30155   -0.0675494  0.19573  
H  0.0119474  1.76907    0.494784 -0.848748  -0.193031  -0.277389 
H  1.7232     0.74692    2.53507   0.0469741 -0.188924  -0.17437  
H  4.05594    0.0919459  2.86558  -0.0429834  0.479157  -0.788295 
H  4.7595     0.457734  -1.377    -0.699278   0.169709   0.485366 
H  2.39439    1.05993   -1.69662  -0.677558   0.204141  -0.729458 
H -2.09753    0.559164   1.40508   0.0276243 -0.338381   0.0637071
H -4.42951    0.77785    1.33145  -0.261932  -0.232148   0.3953   
36
Energy=-232.431189411 Properties=species:S:1:pos:R:3:forces:R:3
C -6.67563   1.79766    0.58649   -0.820685  -1.03951    0.02365  
N -5.83072   1.45622   -0.507102  -0.275739   2.03847   -0.28782  
C -6.36774   1.62884   -1.84828    0.317332  -1.09663    0.213274 
C -4.53414   1.0263    -0.30134    0.540138  -0.0840415 -0.834808 
C -3.44205   1.79371   -0.734098  -0.869794  -0.404619  -0.456953 
C -2.15795   1.33166   -0.736089   0.12515   -0.297923   0.100484 
C -1.86784   0.0751692 -0.255251  -0.675909  -0.516871   1.42703  
C -0.624778 -0.544501   0.10566    1.68217    0.506142  -0.698803 
C  0.53052   0.062632   0.511467  -1.71213    0.347691  -0.223488 
C  1.78857  -0.587896   0.623722   0.774878   0.840902   0.318394 
C  1.973    -1.90431    0.211484  -1.44464   -0.33905    0.109394 
C  3.18047  -2.48893    0.181      2.05329   -0.558766  -0.408822 
C  4.30804  -1.69578    0.526159  -0.622597  -0.836066  -0.701533 
N  5.61457  -2.22504    0.389656   0.259967   1.29033    0.178276 
O  5.77139  -3.39353    0.52675    0.0354044 -2.28031    0.0599896
O  6.52688  -1.44811    0.196244   0.174663   0.486157  -0.154442 
C  4.18254  -0.377098   0.887344   0.0603775  0.739453   0.442636 
C  2.91473   0.17937    0.990951   0.558988  -1.1561    -0.599273 
C -2.96048  -0.636607   0.232812   0.423649  -1.60491    0.758514 
C -4.25497  -0.264957   0.163018  -0.841174   1.42212    0.719265 
H -7.70784   1.78506    0.209179   0.222898   0.646115   0.251413 
H -6.44036   2.64084    1.2543     0.0608672  0.146325  -0.735793 
H -6.61454   0.908757   1.15943   -0.224043  -0.860792   1.63319  
H -6.81607   0.642942  -1.98215   -0.553535  -0.133108  -0.853982 
H -7.14071   2.3804    -2.07759    0.72128    0.0379712  0.655047 
H -5.52181   1.67565   -2.51174    0.113484   0.355769  -0.554738 
H -3.66776   2.7413    -1.15465   -0.0329448  0.753464  -0.204085 
H -1.36627   1.88771   -1.12983    0.933368   1.03035   -0.439769 
H -0.622243 -1.61163   -0.103559   0.0333898  0.153087   0.250909 
H  0.518449  1.13223    0.762697  -0.0830645 -0.476992  -0.223341 
H  1.09575  -2.48588   -0.0612787  0.27355    0.103068  -0.0493015
H  3.31393  -3.49544   -0.262244   0.0686803  0.701746   0.644983 
H  5.11232   0.187003   1.09191   -0.787506  -0.291855  -0.085808 
H  2.87518   1.20372    1.23337   -0.462826   0.83469    0.305573 
H -2.7849   -1.55594    0.788078   0.246778  -0.131029  -0.339022 
H -5.00733  -0.819386   0.68962   -0.273711  -0.325282  -0.240246 
36
Energy=-231.449438687 Properties=species:S:1:pos:R:3:forces:R:3
C -5.28964   2.44321    3.22617     0.360877    0.349529    0.150125 
N -5.30736   1.63178    2.06252     0.0325179   0.783721   -0.480846 
C -6.59707   1.23921    1.51546     0.652967   -0.993696    0.80898  
C -4.12572   1.17983    1.50775    -0.258739   -0.785858   -0.790585 
C -3.77088   1.51601    0.192492   -0.941299   -0.463503    0.547871 
C -2.72404   0.942426  -0.468972    0.487285   -0.379018    0.0832796
C -1.92181   0.019069   0.161887    0.733526    0.524581    2.17988  
C -0.613382 -0.534952  -0.115331    1.91753    -0.272268   -2.67118  
C  0.486342  0.0682813 -0.658211   -1.7912      1.67799    -1.19792  
C  1.66053  -0.312203  -1.49073    -0.889763   -2.40075     0.761698 
C  2.67252  -0.765199  -0.649563    0.0407558   0.97164     0.799697 
C  3.6843   -1.53164   -1.08496     1.48915    -1.73403    -0.900327 
C  3.66797  -1.93717   -2.44691     0.307853    0.267344    1.32774  
N  4.65758  -2.82101   -2.94363    -0.243134   -1.01813     1.38999  
O  4.96594  -2.74799   -4.08745     0.442518    0.437527   -2.00158  
O  5.08248  -3.67392   -2.19175     0.21581    -0.00538204  0.563077 
C  2.66245  -1.56055   -3.30259     0.0529773   0.631023   -0.66757  
C  1.67263  -0.699658  -2.84776     0.286471   -0.376599    1.07156  
C -2.25417  -0.242804   1.48841     1.06341    -0.9836      0.883948 
C -3.33429   0.219765   2.15027    -0.483768    1.61135     0.43417  
H -4.30689   2.92556    3.3238     -0.0955552  -0.587864    0.415013 
H -5.6728    1.98842    4.1528      0.416314   -0.167186   -0.100711 
H -5.93198   3.24715    2.97471    -1.045       1.20512     0.195311 
H -6.81155   0.393205   2.17057    -0.996218   -0.435133   -0.100093 
H -7.47103   1.91037    1.54085     0.917458    0.279796   -0.0350553
H -6.40464   0.831607   0.538314   -0.251302    0.0970448  -0.499641 
H -4.41801   2.18678   -0.314499   -0.326209    0.557179   -0.427162 
H -2.51791   1.14931   -1.47181     0.194498    0.612687   -1.32473  
H -0.629013 -1.61663   -0.00449141  0.345743   -0.031166   -0.12788  
H  0.519299  1.16407   -0.732139   -0.86163     0.0803289   0.349285 
H  2.65469  -0.452673   0.391692   -0.108324   -0.156669   -0.138188 
H  4.40883  -1.97488   -0.373672   -0.300669    0.431336   -0.771071 
H  2.69386  -1.95933   -4.33435    -0.170973    0.457712    0.707714 
H  0.904026 -0.472646  -3.53137    -0.880225    0.433618   -0.296275 
H -1.56413  -0.820644   2.10019    -0.00141191 -0.296456   -0.316599 
H -3.42692   0.0699482  3.20844    -0.31224    -0.322213    0.178077 
36
Energy=-233.315449143 Properties=species:S:1:pos:R:3:forces:R:3
C  4.06845  -2.29882    1.00626   -1.32678   -0.593676   0.333791  
N  3.36298  -1.13938    1.50803    1.59009   -1.27716    0.685031  
C  4.01621  -0.328894   2.51566   -0.0869268  0.779747  -0.638905  
C  2.1424   -0.804509   0.988983  -1.39062    1.02061   -0.926047  
C  0.97076  -1.56683    1.1485     0.0711882  0.171937   0.0430395 
C -0.235065 -1.16483    0.613491  -0.270188   0.339727  -0.165687  
C -0.392821  0.0453961 -0.0813439  0.36921    0.134963   0.297288  
C -1.66192   0.561095  -0.538739   0.50221    0.815013  -0.472107  
C -2.87757   0.0156134 -0.375399   0.682284  -0.635201   0.0103219 
C -4.12538   0.490313  -0.827943  -1.29752    0.880917  -0.28152   
C -4.28866   1.73532   -1.50443    0.193104  -1.48055    0.507169  
C -5.52653   2.13851   -1.86711   -1.23225    0.562962  -0.588949  
C -6.67364   1.38858   -1.568      0.257276   0.38532   -0.0588284 
N -7.9661    1.87439   -1.94662    0.0662704  0.604281   0.170673  
O -8.0642    3.02417   -2.35322    0.287964  -0.35264   -0.00211246
O -8.91743   1.13861   -1.79753   -0.153696  -0.366654   0.00884442
C -6.54414   0.20405   -0.867731  -0.101203  -0.168683   0.129507  
C -5.29253  -0.248987  -0.526468   0.406391   0.309929  -0.123305  
C  0.783159  0.809152  -0.267357  -0.438904  -0.409497   0.13523   
C  1.99432   0.388558   0.213237  -0.106443  -1.21033    0.505015  
H  4.57725  -2.09617    0.0830923  0.704331   0.370105  -0.441173  
H  3.29491  -3.02404    0.726573   0.149905  -0.305973   0.164837  
H  4.73834  -2.74894    1.74427   -0.158039   0.233737  -0.126076  
H  5.07711  -0.595503   2.75689   -1.16466   -0.0325544 -0.444512  
H  3.97497   0.671544   2.08544    0.501039   0.541248   0.396939  
H  3.39749  -0.297445   3.41466    0.202837  -0.208831   0.266267  
H  0.920938 -2.45456    1.75632    0.469635  -0.206069  -0.00521979
H -1.11026  -1.78167    0.770904   0.113558  -0.0160315  0.0458248 
H -1.58752   1.52677   -1.06949    0.019242  -0.510629   0.33777   
H -2.93962  -0.94075    0.0994079  0.0328978 -0.429132   0.358459  
H -3.41699   2.27257   -1.77502    0.407191   0.520241  -0.113564  
H -5.72226   3.04868   -2.4197     0.275639   0.0922889  0.0235586 
H -7.43151  -0.319061  -0.559187  -0.116334  -0.209054  -0.0929335 
H -5.20649  -1.19056   -0.0151862  0.0921083 -0.109295   0.148756  
H  0.735447  1.74181   -0.795609  -0.074057   0.180905  -0.258031  
H  2.88155   0.878463  -0.104888   0.523236   0.578015   0.17065   
36
Energy=-232.768335436 Properties=species:S:1:pos:R:3:forces:R:3
C  1.04167    3.21199   -4.32239    1.63536    -0.574116  -0.566046 
N  1.61426    2.56967   -3.15674   -0.293919    0.345822  -1.64463  
C  3.04008    2.62262   -2.90539   -0.326466    0.554816   0.653526 
C  0.745985   1.98534   -2.27583   -1.02711    -0.466286   2.0269   
C -0.0180108  0.836536  -2.55126    0.242956    0.125216   0.0767559
C -0.864217   0.285375  -1.61211   -0.0282563   0.0153515  0.489467 
C -0.989273   0.794866  -0.309378   0.538608   -0.161782  -0.755926 
C -1.73562    0.0954945  0.71346   -0.65386     0.795964   1.06934  
C -2.17697   -1.17129    0.763601   1.95535     0.111201  -0.872464 
C -2.73661   -1.90947    1.85608   -2.04501     0.0240864  1.13085  
C -2.3261    -3.10052    2.52483   -0.00584316  1.92816   -1.27391  
C -3.14255   -3.66364    3.44283   -0.941289   -0.632033   1.17669  
C -4.40801   -3.13637    3.74005    0.470762   -0.321639  -0.222296 
N -5.24589   -3.79169    4.69836   -0.241683   -0.655868  -0.0987798
O -5.09039   -4.989      4.89634    0.32003     0.500143  -0.142703 
O -6.11253   -3.13625    5.23498   -0.0755241   0.319812   0.0370869
C -4.84786   -2.01228    3.06685   -0.306422    0.047929   0.195511 
C -4.01847   -1.39608    2.16095    0.322371   -0.372013   0.407021 
C -0.242955   1.96314   -0.0283109 -0.563066   -0.642876  -0.0746181
C  0.556499   2.54759   -0.973871  -0.198532   -0.657356  -1.2479   
H  0.165109   2.7249    -4.70523   -0.637986   -0.154516   0.319154 
H  1.79755    3.04121   -5.09829   -0.0704158   0.482305  -0.323745 
H  0.8833     4.28717   -4.20016   -0.113586   -0.0334213  0.133756 
H  3.65096    3.21216   -3.63617   -0.926491   -0.609298   0.531605 
H  3.094      3.08532   -1.92017    0.768752    0.272958   0.18509  
H  3.42829    1.60925   -2.78545    0.167379   -0.056652  -0.338365 
H  0.0674221  0.274805  -3.46622    0.149157    0.33884   -0.373307 
H -1.42456   -0.604145  -1.86902    0.0371903   0.05645   -0.050087 
H -1.95917    0.762729   1.56468    0.256486   -0.535221  -0.0871237
H -1.99668   -1.80017   -0.0825241  0.390794   -0.351102  -0.56214  
H -1.34975   -3.46533    2.33686    0.597161   -0.410048  -0.173574 
H -2.8803    -4.54153    4.01956    0.271968   -0.0351302 -0.177351 
H -5.85326   -1.66721    3.22925   -0.122051    0.180325   0.14139  
H -4.36094   -0.501288   1.67369   -0.00420611  0.0541003 -0.162318 
H -0.29724    2.40923    0.945978  -0.161115    0.113994   0.28085  
H  0.947874   3.51952   -0.799062   0.618501    0.401881   0.292293 
36
Energy=-231.998172839 Properties=species:S:1:pos:R:3:forces:R:3
C  1.79515  -4.50731   2.45669  -0.824194  -0.217855    1.50089   
N  1.30905  -3.17929   2.76837  -0.136918  -1.12719     0.227077  
C  1.64218  -2.54933   4.03001   0.805702   0.204839   -0.537621  
C  0.58989  -2.51698   1.81155  -0.680825   1.59684    -1.54205   
C -0.700928 -2.88222   1.38764   0.397667  -0.00964092 -0.00565347
C -1.38103  -2.16118   0.428779 -0.145598   0.6726     -0.624274  
C -0.862216 -0.993946 -0.154932 -0.336969   2.16274     2.71803   
C -1.75721   0.119962 -0.684113  0.674726  -1.97223    -2.26764   
C -2.07693   1.41318  -0.518534  2.23478   -2.36036     0.801671  
C -2.67747   2.26938  -1.47786  -1.95205    1.41732    -1.04822   
C -2.16031   2.76323  -2.71195  -0.461527  -1.34801     1.78981   
C -2.90909   3.60522  -3.45814  -0.977618   0.944123   -1.02692   
C -4.17456   4.04596  -3.04332   0.50889   -0.127797   -0.0403871 
N -4.91937   4.96337  -3.85168   0.383968   0.447608   -0.477882  
O -4.48744   5.24494  -4.96122  -0.0441384 -0.328386    0.401286  
O -5.91858   5.46214  -3.3811   -0.215509  -0.131005    0.187207  
C -4.67383   3.62097  -1.82661  -0.204256   0.219342    0.114108  
C -3.95071   2.73028  -1.0703    0.496449   0.137463   -0.354826  
C  0.444189 -0.629894  0.247095 -0.612856  -0.200582   -0.096319  
C  1.14696  -1.37282   1.15756  -0.513926  -1.4066      0.077207  
H  1.49796  -4.86749   1.49018   0.0806742  0.387128   -0.600582  
H  1.25799  -5.15849   3.15666   0.389394  -0.601068    0.215177  
H  2.87207  -4.61636   2.61283  -0.0587608  0.15078    -0.126927  
H  1.86325  -3.24208   4.88208  -0.418384   0.37859    -1.00022   
H  2.53632  -1.98156   3.77346   0.583165   0.339251    0.820401  
H  0.883078 -1.81261   4.30025  -0.138048  -0.352367    0.0848855 
H -1.26518  -3.68388   1.83369   0.334989  -0.326731    0.161032  
H -2.37562  -2.47734   0.142301 -0.0550628  0.053775    0.105108  
H -2.06445  -0.38054  -1.61945  -0.575631   0.841657   -0.206147  
H -1.81653   1.88068   0.407508  0.147439   0.29257     0.521489  
H -1.22846   2.38748  -3.04682   0.696324  -0.0854167  -0.220995  
H -2.60047   3.98572  -4.42356   0.285009  -0.121139    0.0377447 
H -5.60043   4.03404  -1.47015  -0.262212  -0.0974199  -0.0102992 
H -4.36988   2.38046  -0.144404  0.0418515 -0.0672127   0.168036  
H  0.903903  0.247711 -0.164792  0.0231221  0.253956   -0.178768  
H  2.18434  -1.18876   1.29303   0.530331   0.380434    0.434569  
36
Energy=-231.822435714 Properties=species:S:1:pos:R:3:forces:R:3
C  0.126753   0.837118  -5.77121  -1.31495   -0.0659537   0.4383     
N  0.0467172 -0.184783  -4.74989  -0.172239  -0.865869   -0.763273   
C  0.38726   -1.56302   -5.04772   0.74052    0.739507   -0.698856   
C -0.308508   0.15316   -3.4728   -0.185525   0.621267    2.23717    
C -1.58453    0.607959  -3.093     0.38186    0.0082298  -0.115938   
C -1.8847     0.916645  -1.78287   0.195014   0.0481311   0.745422   
C -0.964691   0.756145  -0.733985 -0.598962  -3.03051    -0.448724   
C -1.45939    0.557618   0.673263  0.715647   2.61866     0.584975   
C -1.77321   -0.384369   1.57671   0.819824  -1.83238    -1.50878    
C -1.92412   -0.444253   3.00711  -1.12738    2.45105     0.867265   
C -2.4234    -1.50592    3.81823   1.1336     1.17422    -1.71513    
C -2.75935   -1.25995    5.10393  -0.299498   0.344051    1.78152    
C -2.66946    0.0216438  5.66711  -0.163429  -0.22186    -0.628579   
N -3.08879    0.258019   7.01586   0.36756   -0.263834    1.12718    
O -2.24379    0.617929   7.82417  -0.254859   0.0918748  -0.726173   
O -4.23888    0.0226818  7.31678  -0.105934  -0.0518902  -0.327545   
C -2.23713    1.07579    4.88472   0.141675   0.176089    0.280263   
C -1.848      0.842974   3.58756  -0.013088  -0.48975     0.450963   
C  0.328449   0.32102   -1.10723  -0.768854   0.192428    0.387228   
C  0.64947    0.06606   -2.41365  -1.00684    0.733324   -1.02511    
H  1.00473    1.44649   -5.67118   0.916056   0.0873988  -0.0859018  
H -0.698744   1.52981   -5.56808  -0.143657  -0.00467089 -0.350042   
H  0.0262829  0.439923  -6.7852    0.061509  -0.00236238  0.299782   
H -0.453623  -2.25017   -5.32255   0.383104   0.681562    0.395716   
H  1.04021   -1.41525   -5.90765   0.0637998 -0.777636   -0.321672   
H  1.01329   -1.99134   -4.26246  -0.347807  -0.125029    0.111611   
H -2.41835    0.665299  -3.7723    0.186685   0.0830962  -0.447253   
H -2.88358    1.25455   -1.53937  -0.0290193 -0.110806   -0.000567414
H -1.4162     1.60978    1.00618  -0.236507  -0.228398    0.736453   
H -1.85758   -1.39586    1.23953   0.10625   -0.729491   -0.939078   
H -2.43989   -2.48141    3.40612  -0.23614   -0.694156   -0.238835   
H -3.10384   -2.02353    5.78976  -0.0253134 -0.250786   -0.293661   
H -2.25914    2.07078    5.29188   0.181763   0.182178    0.0737293  
H -1.47865    1.66673    3.00414  -0.0608675  0.0320675  -0.0595832  
H  1.08247    0.183862  -0.356351  0.130434  -0.00416304  0.292201   
H  1.66755   -0.069488  -2.68481   0.565571  -0.515591   -0.11508    
36
Energy=-232.068218148 Properties=species:S:1:pos:R:3:forces:R:3
C -7.1197   -0.554225  -0.509731    1.04908      0.167891   -0.531566  
N -6.10744   0.297776   0.0763033  -0.00588414   0.664823   -0.237297  
C -6.46312   1.46898    0.856691   -0.978808    -0.415421   -0.377729  
C -4.78439  -0.0291667 -0.0420797   2.15328     -0.88019     0.313955  
C -4.06911  -0.0360208 -1.25354    -0.248994    -0.10493     0.27438   
C -2.72937  -0.35918   -1.30347     0.567029    -0.127884    0.37343   
C -1.97542  -0.655224  -0.15619    -0.452103     2.89941     0.0719286 
C -0.48985  -0.483461  -0.196196    0.45468     -2.60983     0.156175  
C  0.477418  0.438002  -0.0645146  -1.62429      1.60621     0.951186  
C  1.89605   0.398308   0.176415    1.06069     -1.97018    -1.49397   
C  2.82229   1.45385    0.425934   -1.92888     -1.2218     -0.0360768 
C  4.14887   1.207      0.350858    1.6202      -0.364954    0.255347  
C  4.65519  -0.0524665 -0.00286776 -0.219909     0.392948    0.013832  
N  6.06769  -0.263748  -0.103459    0.488139     0.670696   -0.0130521 
O  6.81131   0.497766   0.49991    -0.485236    -0.19193    -0.0635138 
O  6.46828  -1.15254   -0.823336   -0.184702    -0.328697   -0.00996663
C  3.77556  -1.0765    -0.299286    0.068278    -0.293661   -0.126488  
C  2.4228   -0.862606  -0.187313    0.615835     0.316469    0.308517  
C -2.68929  -0.673463   1.06484     0.715932     0.00693389 -0.686515  
C -4.03164  -0.407991   1.11419    -0.686165    -0.141329   -1.42682   
H -7.57771  -1.18798    0.225643   -0.613756    -0.118708    0.659543  
H -6.58437  -1.25364   -1.16302    -0.136855     0.235053   -0.177138  
H -7.86748  -0.011128  -1.09445     0.046798     0.0444267   0.155244  
H -5.76222   2.34267    0.871529   -0.325385    -1.20327    -0.220733  
H -7.38768   1.74515    0.350148   -0.209615     0.791036    0.249672  
H -6.74939   1.16881    1.86662     0.22575      0.25516     0.3707    
H -4.4911    0.284105  -2.19133    -0.499199    -0.107149    0.0237176 
H -2.22101  -0.341819  -2.25873     0.000901322  0.0995417   0.0198593 
H -0.194354 -1.54217   -0.303742    0.707321     0.209803    0.198674  
H  0.187711  1.46589   -0.00580482 -0.841765     0.734265    0.0891717 
H  2.43802   2.38814    0.743926   -0.169383     0.761498    0.0288772 
H  4.90912   1.94638    0.568621   -0.226793     0.227675    0.0285054 
H  4.16589  -2.01116   -0.660287    0.0717355   -0.233773    0.0930565 
H  1.75329  -1.67998   -0.384858   -0.00668731   0.00475125 -0.0901144 
H -2.17584  -0.898903   1.97956     0.249263    -0.0787505   0.197965  
H -4.57335  -0.616807   2.00375    -0.250506     0.303867    0.657245  
36
Energy=-232.574609629 Properties=species:S:1:pos:R:3:forces:R:3
C -2.82415   4.83081  -2.78079    0.531532   -0.864486    0.474908   
N -3.4705    4.06019  -1.73979   -0.407632    0.734186    0.170863   
C -4.78248   4.42782  -1.24224    0.140452    0.307302   -1.12967    
C -2.84128   2.96336  -1.21788    0.830699   -2.04429     0.753132   
C -1.65063   3.00681  -0.469695  -0.456395   -0.0806448  -0.0761589  
C -1.07457   1.86421   0.0445637  0.269391   -1.42551     0.344176   
C -1.65189   0.59181  -0.0969828 -1.78096    -0.188121   -0.850158   
C -1.34795  -0.753487  0.413499   1.2511      0.643587    1.37484    
C -0.121686 -1.28877   0.304955  -1.06153     1.17168     0.0711259  
C  0.367335 -2.42574   0.986532   1.00761    -2.10594     0.467537   
C  0.107483 -2.78963   2.34093   -0.191166    0.666391   -2.09605    
C  0.666727 -3.91056   2.84807    0.745017   -1.68146     0.669998   
C  1.53193  -4.71927   2.09631   -0.210306    0.839014   -0.124391   
N  2.14833  -5.87288   2.67926   -0.2529     -1.20032     0.756408   
O  1.56881  -6.94524   2.57372    0.182276    0.726299   -0.253008   
O  3.17531  -5.73122   3.30686   -0.00156704  0.315089   -0.247004   
C  1.83877  -4.3579    0.798034   0.23737    -0.225732    0.131428   
C  1.24837  -3.24689   0.245478  -0.282235    0.385265    0.523754   
C -2.83724   0.533042 -0.866622   0.240957    0.730033    0.232361   
C -3.38431   1.65625  -1.42691    0.752783    1.19811    -0.000867228
H -3.50708   5.04211  -3.58151   -0.598361    0.441379   -0.235231   
H -2.08824   4.15583  -3.23395    0.204882    0.23689     0.164605   
H -2.31996   5.73669  -2.43266   -0.114348    0.0748483   0.00416176 
H -4.81949   5.12962  -0.369934   0.298026   -0.609209   -0.524322   
H -5.19212   4.91528  -2.12668   -0.674106    0.448785    0.266868   
H -5.39978   3.54379  -1.07068    0.209923    0.0549536   0.344205   
H -1.16445   3.9246   -0.184583  -0.114676    0.300922   -0.354934   
H -0.162694  1.95048   0.621001   0.0158336  -0.00102893  0.021804   
H -2.08213  -1.25348   1.0698     0.239614    0.434888   -0.60357    
H  0.570899 -0.826417 -0.366223   0.305903    0.251649   -0.288713   
H -0.586978 -2.20667   2.88825   -0.310365    0.416833    0.501912   
H  0.481021 -4.27145   3.85173   -0.192112    0.323638    0.0933574  
H  2.57387  -4.9274    0.258063  -0.0247391  -0.154424   -0.23844    
H  1.46843  -3.00077  -0.777448   0.0165765   0.127966   -0.120362   
H -3.32722  -0.409013 -1.02036   -0.00936242 -0.2647     -0.0858759  
H -4.15478   1.55674  -2.15138   -0.797193    0.016159   -0.138694   
36
Energy=-232.782969476 Properties=species:S:1:pos:R:3:forces:R:3
C -6.87286   1.11223    -0.499394   1.05569    0.0138056  0.237721 
N -6.1412    0.00259742  0.0733377  0.227577  -0.222385  -0.144876 
C -6.83162  -1.14571     0.632082  -0.662898   0.651844   0.104865 
C -4.77411  -0.0107408   0.0259839  2.01364   -0.332539  -0.539044 
C -3.94288   0.897253    0.707093  -0.0540451 -0.270104  -0.0418073
C -2.56805   0.819579    0.631819   0.907312  -0.282449  -0.241311 
C -1.90155  -0.18907    -0.0828344 -0.651835  -0.827173  -0.708028 
C -0.481482 -0.470299   -0.199571   0.922672  -0.0953962  0.870902 
C  0.471681  0.462872   -0.0488647 -0.334609   1.71617    0.363183 
C  1.89779   0.517633    0.114818   1.14742   -2.33824   -0.899271 
C  2.78363   1.42185    -0.542452  -1.46243   -0.723351   1.18549  
C  4.11184   1.17229    -0.540205   1.57107   -0.0110312  0.266923 
C  4.65524   0.0262145   0.058918  -0.209043   0.0681186 -0.522101 
N  6.06354  -0.220038   -0.0250348  0.187422  -0.441302   0.583202 
O  6.47574  -1.35729     0.158509  -0.458552   0.308955  -0.144431 
O  6.7935    0.731844   -0.197452   0.0709588  0.339128  -0.291751 
C  3.8106   -0.889943    0.656825   0.102507  -0.240221   0.121764 
C  2.46087  -0.636913    0.706117   0.188299   0.356131  -0.158095 
C -2.72712  -1.09412    -0.790067  -0.108989   0.382945   0.506554 
C -4.09207  -0.98895    -0.764607  -0.411073   1.03862    0.613305 
H -7.52075   0.783177   -1.28942   -0.723885  -0.365943  -0.208256 
H -6.12607   1.73042    -1.01192   -0.0985425  0.136197   0.310597 
H -7.40912   1.72277     0.232509  -0.080889  -0.144535   0.0302506
H -6.23689  -2.0045      1.03652   -0.175735   1.16012   -0.704455 
H -7.37393  -0.657645    1.44162   -0.409487  -0.633008   0.639008 
H -7.58841  -1.48306    -0.0788852  0.0648503 -0.433202  -0.092548 
H -4.31584   1.64684     1.38461   -0.454227   0.104818  -0.174873 
H -1.97149   1.53628     1.18108   -0.0251385 -0.0104307  0.0288077
H -0.170191 -1.52298    -0.32089   -0.377933   0.599546  -0.0805521
H  0.166891  1.48553     0.0232064 -0.978071   0.701082  -0.134023 
H  2.3761    2.31167    -0.947204  -0.206645   0.532226  -0.518753 
H  4.84657   1.83431    -0.980624  -0.228019   0.171798  -0.144827 
H  4.22094  -1.81067     1.0312     0.0793224 -0.0930782  0.224865 
H  1.8221   -1.341       1.20774   -0.170254  -0.0599259 -0.0244283
H -2.28305  -1.88556    -1.36243    0.1775    -0.0882274 -0.222362 
H -4.67273  -1.55425    -1.45138   -0.433945  -0.668963  -0.0916475
36
Energy=-232.857060836 Properties=species:S:1:pos:R:3:forces:R:3
C -4.41647  -1.74073  -4.49914   0.819156   0.861552    0.427426   
N -4.73648  -1.43736  -3.12093  -0.990912  -0.373997   -1.16455    
C -6.10155  -1.62343  -2.66844   0.448509   0.383486    0.343238   
C -3.7434   -1.08465  -2.24872   1.44921   -0.145637    1.56019    
C -2.99669   0.105076 -2.32801  -0.237072  -0.166945    0.134267   
C -2.01839   0.41074  -1.40533   0.496956  -0.104505    0.726756   
C -1.73035  -0.409805 -0.302568 -0.697798  -0.836006   -0.0394776  
C -0.800467 -0.169317  0.781962  0.460878   0.42089     0.666279   
C  0.205306  0.718466  0.733979 -0.534448  -0.335013   -1.53886    
C  1.20297   1.12312   1.65357   0.825245   0.0275919   2.67641    
C  1.94661   0.157497  2.39445  -0.906141   1.23172    -1.1225     
C  2.77823   0.568692  3.37717   1.47652    0.605492    1.2447     
C  2.91205   1.92106   3.72492  -0.591834  -0.378878   -0.396504   
N  3.76771   2.31955   4.8017    1.16358   -0.314204    0.606595   
O  4.97626   2.28574   4.61411  -0.7058    -0.0179845  -0.223713   
O  3.26823   2.61049   5.86684  -0.31805    0.16104    -0.249938   
C  2.16236   2.86941   3.05496   0.124381   0.0356554   0.269682   
C  1.34285   2.48103   2.02259  -0.146108  -0.813712   -0.562945   
C -2.45926  -1.61958  -0.225196  0.0387216  0.635923   -0.212694   
C -3.3929   -1.9553   -1.1688   -0.0353164  0.838781   -1.06756    
H -4.28376  -2.79449  -4.65458  -0.349415  -0.822649   -0.17838    
H -3.41915  -1.32094  -4.67709  -0.176868   0.189656   -0.200335   
H -5.12322  -1.31426  -5.21654  -0.0236272 -0.0930685   0.199272   
H -6.39961  -2.61968  -2.25199   0.405769   0.556315   -0.474705   
H -6.19405  -0.857984 -1.89824  -0.482449  -0.219025    0.387736   
H -6.76222  -1.31603  -3.48147  -0.0641852 -0.366       0.0118372  
H -3.19178   0.878677 -3.05153  -0.196584  -0.234819   -0.400869   
H -1.47703   1.34261  -1.50427  -0.0619013  0.00838564 -0.0191934  
H -0.983124 -0.703968  1.73093   0.0473851  0.215532   -0.633814   
H  0.406286  1.20026  -0.199509 -0.412216   0.416433   -0.786084   
H  1.8833   -0.856261  2.0945   -0.122962  -0.693086   -0.000958818
H  3.40488  -0.10189   3.95137  -0.130907  -0.297354   -0.154661   
H  2.19745   3.89162   3.38682   0.0579447  0.220258   -0.132602   
H  0.795241  3.23516   1.48707  -0.200887   0.0368852  -0.0939894  
H -2.28425  -2.29663   0.588534  0.177902  -0.172257    0.170038   
H -3.77995  -2.94425  -1.19239  -0.606671  -0.460454    0.229924   
36
Energy=-232.357254334 Properties=species:S:1:pos:R:3:forces:R:3
C -6.27036   2.63818    0.52063   -1.09004   -0.209364     1.32575  
N -5.69717   1.5882     1.33906   -1.00397    1.37462     -0.485801 
C -6.44395   0.991524   2.42774    0.228579  -0.654952    -0.532248 
C -4.44949   1.14971    0.989227   1.75203   -1.42995     -0.516597 
C -3.27601   1.91944    1.08811   -0.289205  -0.317925     0.134329 
C -2.04337   1.41212    0.73447    0.930276  -0.799098    -0.450578 
C -1.86201   0.0890101  0.299936  -1.35842   -1.05038     -0.12292  
C -0.678638 -0.701188  -0.0375105  1.74983    0.529566     0.651016 
C  0.349892 -0.186316  -0.729663  -0.440384   1.46395     -0.475313 
C  1.71252  -0.520102  -1.03041    0.866852  -2.79421      0.355025 
C  2.26537  -0.602962  -2.34259   -0.91117    0.736494     1.79569  
C  3.45777  -1.21223   -2.5253     1.63907   -0.619288    -0.205409 
C  4.16318  -1.80512   -1.46766   -0.720913   0.155204    -0.452471 
N  5.40299  -2.47031   -1.73311    0.515477  -0.997363    -0.070899 
O  5.40311  -3.4753    -2.43092   -0.370954   0.74652      0.131566 
O  6.39823  -2.03269   -1.19772   -0.0581798  0.235706     0.137905 
C  3.62182  -1.78205   -0.196182   0.488679   0.00262946   0.0495836
C  2.43207  -1.13036    0.0229225 -0.196247   0.183047    -0.514235 
C -3.03789  -0.687235   0.175071   0.0326975  0.618295     0.366224 
C -4.27144  -0.17217    0.471493  -0.0118895  1.34116      0.231735 
H -5.74912   3.57359    0.59489    0.679246   0.433557    -0.244016 
H -7.22932   2.83136    1.01623   -0.180417   0.10958     -0.483215 
H -6.44989   2.35947   -0.521538   0.219277  -0.0980959    0.0869097
H -7.53846   1.22624    2.46964    1.16467    0.000160187 -0.270745 
H -6.30073  -0.0764074  2.26443   -0.476606  -0.400876     0.386805 
H -5.94907   1.22212    3.37322   -0.254278   0.254358     0.223238 
H -3.25123   2.90772    1.51554   -0.432141   0.173382    -0.0802782
H -1.16856   2.04101    0.836635   0.011822   0.00877958   0.012762 
H -0.555428 -1.6985     0.420677  -0.358296   0.567383    -0.321628 
H  0.20987   0.759567  -1.20885   -0.859915   0.863741    -0.177716 
H  1.75643  -0.108768  -3.129     -0.372077   0.11967     -0.644806 
H  3.95781  -1.27519   -3.48347   -0.314775   0.126533    -0.179722 
H  4.11922  -2.31808    0.592204   0.126559   0.0821711    0.229611 
H  2.04335  -1.08913    1.02421   -0.203396  -0.040276     0.0714756
H -2.9723   -1.70492   -0.158392   0.0755662 -0.197844    -0.194097 
H -5.14357  -0.707588   0.186735  -0.577356  -0.51688      0.233075 
36
Energy=-232.623282564 Properties=species:S:1:pos:R:3:forces:R:3
C  1.3168     2.14839  -4.7019   -0.658499  -0.188016  -1.23717   
N -0.0909269  2.05867  -4.36783   0.834093   0.134552  -0.246641  
C -1.10997    2.50861  -5.29483   0.0172061 -0.450802   0.603492  
C -0.406642   1.4771   -3.17056  -0.976765  -1.3233     1.50751   
C -0.0781503  2.01261  -1.91174  -0.236084  -0.0671943 -0.274216  
C -0.441151   1.38467  -0.738809 -0.429776  -0.788376   0.706165  
C -1.19893    0.20255  -0.712295 -0.282616  -0.65921   -1.43316   
C -1.7452    -0.554869  0.403076 -0.221292   0.754206   0.963325  
C -1.16818   -0.590786  1.61461  -0.513492   1.24391   -1.64478   
C -1.74602   -1.07587   2.81654  -0.29041   -1.65118    2.20856   
C -2.84375   -0.567217  3.5719    1.48594   -0.637777  -1.85271   
C -3.20395   -1.18273   4.71986  -0.535588  -1.06392    1.64566   
C -2.50896   -2.29312   5.22162   0.278506   0.632592  -0.595672  
N -2.88512   -2.89174   6.46689  -1.12228   -0.502686   0.775659  
O -3.72296   -3.78301   6.44247   0.580855   0.430892  -0.320632  
O -2.41385   -2.45035   7.49243   0.278471   0.0947753 -0.283298  
C -1.41027   -2.7715    4.53293  -0.0305429 -0.134303   0.40122   
C -1.05101   -2.19025   3.34074  -0.420903   0.602553   0.0200219 
C -1.51555   -0.357062 -1.97223   0.217025   0.638973   0.188147  
C -1.11039    0.231738 -3.14012   0.818642   1.01906    0.155642  
H  1.64289    3.16557  -4.80776   0.345004   0.778251   0.357639  
H  1.34888    1.75409  -5.72465   0.52501   -0.283704  -0.100668  
H  1.99717    1.57177  -4.06894  -0.53472    0.189261   0.0396444 
H -1.07713    2.10163  -6.33794   0.303558   0.224446   0.855934  
H -2.03507    2.20194  -4.80717  -0.24963   -0.043899  -0.366037  
H -1.11365    3.60039  -5.29151   0.0790273  0.132033  -0.441779  
H  0.396625   2.97063  -1.78219   0.269133   0.0601096 -0.413561  
H -0.172514   1.84086   0.205096 -0.0049164  0.0301147 -0.00279536
H -2.73561   -1.02776   0.279759  0.671885   0.30627   -0.119787  
H -0.189897  -0.171038  1.71799   0.494957   0.181296   0.0526789 
H -3.39818    0.237549  3.16368  -0.332066   0.63555   -0.12116   
H -4.05115   -0.87959   5.32189  -0.0530493  0.320177  -0.224394  
H -0.825322  -3.56173   4.96843   0.0516107 -0.268257  -0.0871327 
H -0.217135  -2.59801   2.79874   0.13142    0.0442566 -0.11566   
H -2.08678   -1.26377  -2.02478  -0.0368893 -0.28208    0.0662576 
H -1.1933    -0.305722 -4.05261  -0.452826  -0.108573  -0.666283  
36
Energy=-232.996564127 Properties=species:S:1:pos:R:3:forces:R:3
C  3.86567   -0.486873   2.45446   1.46071    -0.111432   -0.135778 
N  2.6255    -1.0098     2.88314   1.41645    -0.659631    0.975328 
C  2.58268   -1.9306     3.98213  -0.073817    0.55337     0.649863 
C  1.46315   -0.736567   2.23565  -1.38073    -0.495466   -1.14527  
C  1.21561   -1.32012    0.986832  0.0798602  -0.30472    -0.413722 
C  0.0694894 -1.07474    0.259801  0.103212    0.205829    0.723129 
C -0.912217  -0.254418   0.788236 -0.815081    0.790638    0.957229 
C -2.16356    0.0946166  0.118675  0.650721   -0.431401   -0.816115 
C -2.34152    0.0947603 -1.22342   0.160184   -0.256536    0.359338 
C -3.51739    0.461577  -1.98782   0.36006     0.398265   -0.352246 
C -4.77039    0.821643  -1.48508  -0.347738    0.0522526   1.28725  
C -5.75029    1.35654   -2.28464   0.0949737   0.220767    0.643626 
C -5.52238    1.51026   -3.64651  -3.02701     0.851021    1.35872  
N -6.5545     2.11212   -4.4295   -0.671636    0.561486    1.25142  
O -7.53046    2.54356   -3.82419   0.273845   -0.260961   -0.363985 
O -6.38903    2.22164   -5.61019   0.148308   -0.0337066  -1.18948  
C -4.37306    1.13733   -4.17695   2.7045     -1.02643    -0.840158 
C -3.37105    0.652693  -3.36658   0.835922   -0.547879   -0.455003 
C -0.700731   0.275807   2.09932  -0.367449    0.00741868 -0.936936 
C  0.429823   0.0188028  2.81528   1.02359    -0.03174    -0.955206 
H  4.01823    0.463391   2.93924   0.310742    0.824142    0.36585  
H  3.87743   -0.27515    1.3899    0.00849457 -0.259415   -0.285649 
H  4.77607   -1.10206    2.73019  -1.17362     0.22318    -0.414682 
H  3.49843   -2.00716    4.59444  -0.318545    0.314283   -0.586192 
H  1.7746    -1.59376    4.61108  -0.346377   -0.017378    0.7358   
H  2.30658   -2.90021    3.62788  -0.00939688 -1.01972    -0.245972 
H  1.88221   -2.04879    0.527654  0.314037    0.385116    0.398442 
H -0.062628  -1.59274   -0.655567 -0.208835   -0.171639   -0.662405 
H -2.95701    0.356538   0.768129 -0.617688    0.324081    0.451696 
H -1.47475   -0.167606  -1.82514  -0.1699      0.0558902  -0.0338089
H -4.98176    0.730083  -0.40677   0.203964    0.00320538 -0.625115 
H -6.64593    1.7791    -1.85479  -0.120335   -0.284501   -0.0168114
H -4.19318    1.2246    -5.21431   0.105985    0.148952   -0.904857 
H -2.44527    0.394456  -3.88325  -0.0811393   0.021912    0.436715 
H -1.38477    0.994308   2.5233   -0.344775   -0.119731   -0.139942 
H  0.688724   0.59219    3.66746  -0.181478    0.0904728   0.924929 
36
Energy=-230.375767186 Properties=species:S:1:pos:R:3:forces:R:3
C -2.02448    3.7972    4.46613    -1.44611     0.349708    0.143263 
N -1.15545    3.59655   3.36949    -0.199423    0.776305    0.374416 
C -0.126276   4.54551   3.05597     0.350263   -0.040647    0.919773 
C -1.29269    2.52844   2.54168    -0.481191   -1.1174     -1.85289  
C -2.33478    2.51021   1.60622    -0.105445    0.185945   -0.0312394
C -2.55118    1.45311   0.747099    0.780247   -0.897491   -0.321194 
C -1.68638    0.372458  0.762188    3.68431    -0.938821    0.942819 
C -1.46072   -0.90418  -0.00687204 -1.65749     0.925343   -1.53501  
C -0.755797  -1.11092  -1.14407    -2.80166     2.54574    -1.95032  
C -1.33722   -1.92865  -2.38202     3.06267    -1.41246     2.89265  
C -1.60808   -1.86343  -3.75125    -0.101055    2.01285     0.159246 
C -1.44352   -2.9465   -4.5792      0.00366613  0.260693   -0.0565123
C -1.03871   -4.16529  -4.04915    -0.652745    0.354373   -3.18895  
N -0.831682  -5.25325  -4.95144    -0.327261    0.763557   -1.38831  
O -1.25741   -5.10902  -6.09293     0.0971718  -0.206899    0.520899 
O -0.211962  -6.20669  -4.57686     0.394234   -0.879015    0.489321 
C -0.819861  -4.28985  -2.75378     0.235341   -0.272693    2.92996  
C -0.931327  -3.19044  -1.93251    -0.422558   -1.1927      0.376746 
C -0.57225    0.425053  1.65704    -0.746592    0.148009    0.0486756
C -0.359723   1.47885   2.49439    -1.31103     0.521364    0.662673 
H -2.32838    4.83035   4.42698    -0.412655    0.785326    0.209405 
H -1.54968    3.67049   5.434       0.225144   -0.439182    0.326745 
H -2.99243    3.20936   4.43724     1.29869     0.250508   -0.19175  
H -0.314927   5.58919   3.3634     -0.321568   -0.552995   -0.0596641
H  0.748679   4.18653   3.57327     1.01268     0.332691    0.362228 
H  0.105054   4.51556   2.01315    -0.096645    0.0871417  -0.772717 
H -3.01222    3.34918   1.45338     0.218044   -0.061775    0.566619 
H -3.33353    1.53791   0.0368905  -0.596405   -0.216098   -0.479993 
H -2.15939   -1.62275   0.332944   -0.797375   -0.960261   -0.140501 
H -0.0709879 -0.319187 -1.43799    -0.0422514  -0.0331821  -0.142403 
H -1.91465   -0.908976 -4.21041     0.230954   -0.442498    0.324903 
H -1.49776   -2.83649  -5.65179    -0.32551    -0.00254216  0.0493462
H -0.535612  -5.2156   -2.33155     0.332526   -0.869192    0.25892  
H -0.706042  -3.37625  -0.88112    -0.0594039   0.243858   -0.321093 
H  0.0798986 -0.425483  1.78034     0.0463566  -0.099472   -0.359907 
H  0.313795   1.41244   3.30924     0.932089    0.091919    0.23385  
36
Energy=-231.213913468 Properties=species:S:1:pos:R:3:forces:R:3
C  0.335066  -3.5457    -4.04215    0.110111  -1.19545    1.0356   
N  0.30991   -2.13388   -4.11005   -0.109591  -0.900817  -1.77258  
C  0.743174  -1.47359   -5.30748   -0.705733  -0.112587  -0.475374 
C -0.0785748 -1.35889   -3.06439    0.287383   1.29662    1.57906  
C  0.785673  -1.18508   -1.97616    0.456912  -0.0307827 -0.0279721
C  0.454108  -0.431145  -0.869804  -0.578071   0.12948   -0.609247 
C -0.762626   0.227667  -0.831726  -0.505285  -0.152676  -0.513908 
C -1.29372    0.956135   0.32421    0.330424  -0.408626   0.931084 
C -1.42451    0.517116   1.5982    -3.70386   -1.32886   -1.4125   
C -2.53112    1.0947     2.57968    3.98363    0.568237   0.0977816
C -3.64927    0.766692   3.35074   -0.30598   -1.587     -1.20033  
C -3.90973    1.37641    4.55325   -0.0596267 -0.255875  -0.13216  
C -3.07082    2.38438    5.01205   -2.8065    -1.38476    1.82411  
N -3.36391    2.91142    6.308      1.49971    1.2777     0.102431 
O -2.4276     3.43335    6.90462   -0.364531  -0.37365   -0.154059 
O -4.49647    2.91119    6.69623   -0.95542   -0.336991   0.350453 
C -2.03046    2.76467    4.29481    2.14089    0.947515  -1.57169  
C -1.73822    2.11563    3.11628    0.0951297  1.2133     0.0618361
C -1.61229    0.121355  -1.97697    0.182965   0.301845   1.26919  
C -1.27157   -0.616573  -3.07067    0.798518  -1.21142    0.551633 
H  1.22688   -3.8011    -3.49377    0.729949  -0.787621   0.523631 
H  0.445665  -4.0183    -5.01306   -0.35291    0.188546  -0.173709 
H -0.50808   -4.04206   -3.47115    0.439738   0.836441  -0.736767 
H  1.1213    -2.12484   -6.11511   -0.224003   0.0527388  0.714861 
H -0.121533  -0.941662  -5.6699    -0.398195   0.4885    -0.802667 
H  1.47679   -0.733418  -5.07116    0.827674   0.46315    0.131794 
H  1.79805   -1.58578   -1.95012   -0.37894   -0.342345  -0.373316 
H  1.18309   -0.311091  -0.109641   0.264289   0.070558   0.706052 
H -1.53932    1.95348    0.0693722 -0.795298   0.815933  -0.0694732
H -1.17014   -0.524572   1.77813    0.030683   0.163079   0.244163 
H -4.3279    -0.0399366  3.02729    0.448303   0.368673   0.108625 
H -4.67949    0.999443   5.20966   -0.213284   0.147615  -0.201079 
H -1.39719    3.5462     4.61769    0.549436   0.65824    0.429908 
H -0.845726   2.47513    2.60158   -0.29559   -0.265991   0.0636749
H -2.60917    0.533709  -1.96736    0.0363927  0.34739    0.24091  
H -1.98798   -0.885641  -3.80305   -0.459319   0.339895  -0.739967 
36
Energy=-231.663830848 Properties=species:S:1:pos:R:3:forces:R:3
C -6.40922  -2.05934   -0.62362  -1.28407    -0.12283   -0.494539   
N -5.62013  -1.98746    0.545752 -0.825898   -0.721233   0.636525   
C -6.15661  -2.343      1.82888   0.0116119   0.137962   0.061627   
C -4.33739  -1.54135    0.52334   1.43585     1.33867    0.176345   
C -4.08484  -0.176999   0.333243 -0.141241    0.465278  -0.0701393  
C -2.81054   0.347843   0.277704 -0.128309   -0.77092    0.282685   
C -1.72012  -0.485061   0.459882  0.555318   -0.9845     1.07345    
C -0.321487 -0.0610412  0.436417 -0.795637    1.04386   -0.648929   
C  0.112567  1.08649   -0.135998  0.385513   -3.10586   -2.38045    
C  1.57865   1.17927   -0.62802  -1.12244     2.53176    2.10232    
C  2.45031   0.959469  -1.69774  -1.45176    -1.10201   -0.766504   
C  3.63151   1.64739   -1.82865  -0.0142003   0.0194069 -0.209247   
C  4.00935   2.56198   -0.853441  1.71463    -0.50938   -2.5058     
N  5.21492   3.30224   -1.05237   1.00011    -1.0281    -0.999628   
O  6.15124   2.68644   -1.55151  -0.433933    0.281508   0.286051   
O  5.23797   4.46994   -0.789035 -0.122035    0.855112   0.513059   
C  3.24372   2.7668     0.201674 -1.64216     0.359596   2.25654    
C  2.03371   2.1181     0.304951  0.57921     0.233412   0.829467   
C -1.97614  -1.86411    0.738247  0.579781    0.830156  -0.386906   
C -3.23899  -2.3719     0.802649 -0.742543    0.71526   -1.08367    
H -6.33394  -3.05776   -1.02211  -0.105836   -0.846935  -0.505659   
H -6.04488  -1.40476   -1.40913   0.016723    0.370289   0.126565   
H -7.51918  -1.89092   -0.472232  1.15036     0.217585   0.12887    
H -5.65321  -3.13408    2.41211   0.0612433   0.14739   -0.549886   
H -6.13169  -1.42715    2.39687   0.0148426   0.360077   0.878527   
H -7.18788  -2.59267    1.70223  -0.629202   -0.425648  -0.025532   
H -4.87366   0.571364   0.270998 -0.215389   -0.570393  -0.196213   
H -2.70607   1.39799    0.177927  0.223652    0.650604  -0.153327   
H  0.361123 -0.726511   0.895933  0.600993   -0.598277   0.0616617  
H -0.645966  1.70931   -0.603887  0.598222    0.185376   0.000520733
H  2.17626   0.254018  -2.49964   0.0377313   0.385298   0.458983   
H  4.2097    1.58625   -2.7383    0.104735   -0.292079   0.114421   
H  3.52844   3.44035    0.96414   0.309483    0.678886   0.607342   
H  1.45248   2.36642    1.19445  -0.0142027  -0.179803  -0.355786   
H -1.16836  -2.57693    0.795597  0.298561    0.21758    0.190469   
H -3.41933  -3.41521    0.770776 -0.00971261 -0.767105   0.54678    
36
Energy=-231.382499229 Properties=species:S:1:pos:R:3:forces:R:3
C  1.29559  -3.01897    4.04761   -0.154421   1.0165     0.946628  
N  1.16109  -3.32215    2.67341   -0.399474  -1.96054    0.499119  
C  1.74733  -4.51105    2.12237    0.0611078  0.0839861 -0.123914  
C  0.472592 -2.52889    1.81221   -0.311921   1.4376    -1.40121   
C  1.04011  -1.32331    1.38111    0.394983   0.226241   0.0140679 
C  0.394412 -0.455825   0.525     -0.290193  -0.76511    0.110106  
C -0.850638 -0.792318   0.0224602 -0.460955  -0.870655  -0.551095  
C -1.65174   0.0529698 -0.860906   0.604082   0.91224    0.386397  
C -1.64634   1.4068    -0.859881  -3.00861   -0.269044   2.86071   
C -2.92197   2.2486    -1.2826     3.48148   -0.393418  -1.96925   
C -3.87643   3.16906   -0.841938   0.361938  -0.586714   1.84893   
C -4.39361   4.13531   -1.66928    0.0103815  0.0463137  0.248274  
C -4.00061   4.18638   -3.0009    -2.14605    2.08414    1.19486   
N -4.52134   5.23786   -3.81572   -1.08323    0.648043   1.05684   
O -5.54629   5.78191   -3.41758    0.388396  -0.276565  -0.290647  
O -3.91456   5.572     -4.79223    0.519497   0.0507262 -0.938508  
C -3.13993   3.30651   -3.47678    1.75885   -2.07266   -1.01986   
C -2.5799    2.3728    -2.63407   -0.30755   -0.320884  -1.14302   
C -1.39665  -2.06078    0.393527  -0.104342   1.08794   -0.42434   
C -0.74645  -2.91675    1.231      0.652385   0.939824   1.00615   
H  1.9895   -2.19644    4.10443    0.545496   0.781809   0.493405  
H  1.75029  -3.82263    4.61826   -0.280418  -0.264625  -0.095935  
H  0.366553 -2.65147    4.58159    0.524309  -0.678823  -0.72861   
H  1.09959  -5.21516    1.57098   -0.139849   0.416663   0.305816  
H  2.51154  -4.14963    1.4535     0.525231  -0.2147    -0.755665  
H  2.25315  -5.02976    2.90784    0.171337  -0.554471   0.479529  
H  2.04961  -1.01223    1.64624   -0.247424  -0.381242   0.438228  
H  0.912272  0.413722   0.209754   0.132804   0.677104  -0.229632  
H -2.25454  -0.483607  -1.5455    -0.864295  -0.323297  -0.310896  
H -1.01576   1.88627   -0.115111  -0.119947   0.195818  -0.231449  
H -4.19962   3.1701     0.212268   0.276268  -0.0446461 -0.526078  
H -5.00111   4.93532   -1.27377   -0.242054  -0.219731  -0.00448692
H -2.84975   3.31637   -4.49255    0.248644   0.145222  -0.919298  
H -1.85808   1.7027    -3.10379   -0.168616   0.157901   0.325706  
H -2.40049  -2.33613    0.11      -0.0412689  0.165233  -0.385836  
H -1.24553  -3.73215    1.68714   -0.286578  -0.876171  -0.165039  
36
Energy=-231.056373944 Properties=species:S:1:pos:R:3:forces:R:3
C -3.85007   4.73904    1.92158    -0.707212   -0.564734     0.995702  
N -3.18472   4.46203    0.705403    1.45816     1.0476      -0.171827  
C -3.20515   5.38383   -0.395369   -0.431559    0.17217      0.0427776 
C -2.48258   3.31666    0.505204    0.31779    -1.91099     -0.595524  
C -3.16935   2.1168     0.281471   -0.382859   -0.288528     0.0387205 
C -2.52732   0.910983   0.0912541   0.408857    0.603154    -0.175704  
C -1.14391   0.869134   0.072273    1.81478     0.684242    -1.25683   
C -0.29768  -0.295272  -0.207254   -1.38734    -0.775415     0.307949  
C -0.803609 -1.50887   -0.529897   -1.6782     -2.37532      3.53867   
C -0.307534 -2.96457   -0.0214129   1.26874     2.93933     -3.64232   
C -0.830536 -4.24355    0.186148   -1.75512     0.596769     0.447001  
C -0.158168 -5.37727   -0.198845   -0.357949    0.141562     0.157369  
C  1.10222  -5.27062   -0.773572   -1.84251    -3.19042      0.36454   
N  1.70078  -6.48772   -1.22486     1.67826     0.908773    -0.400153  
O  2.69579  -6.36705   -1.93228    -0.442      -0.141631     0.065907  
O  1.28029  -7.53419   -0.82302    -0.603925   -0.919874     0.204456  
C  1.66002  -4.08683   -0.943587    1.33124     2.67495     -0.0892073 
C  0.962888 -2.94782   -0.608497    1.2747     -0.000213476  0.348036  
C -0.439408  2.10518    0.216036   -0.167382   -0.829629     0.261739  
C -1.08223   3.2937     0.392097   -1.0387     -0.381967     0.895807  
H -4.82547   4.28904    1.83563    -1.03137    -0.274526     0.368439  
H -4.03138   5.79725    2.08151     0.397198    0.202952    -0.0382037 
H -3.40266   4.2839     2.85751     0.0806469   0.536863    -1.1801    
H -2.42283   5.3073    -1.17093    -0.157677   -0.357847     0.771247  
H -4.16464   5.21111   -0.855328   -0.561811    0.15677     -0.898519  
H -3.22979   6.37963   -0.00852438  0.218789    0.921822     0.159202  
H -4.25288   2.05975    0.187373    0.18617     0.478617     0.376218  
H -3.11909   0.0569568 -0.118781   -0.268927   -0.633965    -0.00953756
H  0.743137 -0.164518  -0.0673825   0.735446    0.149609     0.332388  
H -1.88381  -1.56789   -0.638839    0.00124056  0.118432    -0.247353  
H -1.8351   -4.36691    0.623685    0.477062    0.169406    -0.2907    
H -0.643757 -6.34133   -0.181945    0.0532913   0.00245255   0.315017  
H  2.62771  -3.99009   -1.35625     0.830703   -0.0322221   -0.473483  
H  1.4871   -2.01172   -0.80754    -0.373088   -0.274866     0.0566986 
H  0.635752  2.12311    0.303333    0.116913   -0.279458    -0.268349  
H -0.569678  4.15625    0.731694    0.537654    0.726121    -0.310074  
36
Energy=-232.342365003 Properties=species:S:1:pos:R:3:forces:R:3
C -0.578426   5.06649  -2.96211   0.14324     1.11026     0.843972 
N -1.48683    3.98618  -2.88734  -0.540895   -0.0683333  -0.115382 
C -2.74294    3.96215  -3.58261   0.260475    1.00682    -0.221601 
C -1.23274    2.90303  -2.10812  -0.00854761 -1.47064     1.81212  
C -1.36799    3.0064   -0.718022 -0.0772113   0.227874    0.112532 
C -1.10777    1.9579    0.139484 -0.0724791  -1.04437    -0.415385 
C -0.738732   0.728053 -0.377443 -0.588412   -1.66537    -2.15048  
C -0.514702  -0.647701  0.170021 -0.858616    0.643675    1.97942  
C -1.43884   -1.44934   0.749862 -0.243654    0.732525   -0.687963 
C -1.30316   -2.63255   1.57916   0.254088   -0.0399891   0.40121  
C -0.120485  -3.35808   1.74439   1.13661     0.207551   -0.525657 
C  0.0188879 -4.3119    2.72236   0.532541    0.376436   -0.0711185
C -1.05356   -4.60972   3.55388   3.02978    -1.62042     0.204208 
N -0.841266  -5.5796    4.58096   1.39245     0.339236    0.355105 
O  0.317554  -5.77934   4.93065  -0.557693   -0.0364582  -0.286518 
O -1.79775   -6.0907    5.08822  -0.932187   -0.524227    0.370895 
C -2.20741   -3.9873    3.40348  -2.39011     1.45177    -0.673925 
C -2.3299    -2.99245   2.45961  -0.985776    0.526729   -0.565828 
C -0.681458   0.594996 -1.80005   0.435256    0.230175    0.753582 
C -0.951388   1.63335  -2.64015   0.613868    1.31427     0.594425 
H -1.17181    5.95908  -3.07376  -0.218122    0.771862   -0.0530031
H  0.0708702  5.03862  -3.83153   0.461304   -0.31266    -0.204504 
H  0.040677   5.24501  -2.03037  -0.619163   -0.665476   -0.884348 
H -3.64069    3.64073  -3.02574   0.700024   -0.00361841  0.199949 
H -2.87353    4.9888   -3.8842   -0.583925    0.483237   -0.263858 
H -2.65573    3.3913   -4.48173  -0.186614   -0.71541    -0.773332 
H -1.73952    3.90145  -0.221024  0.307761    0.117489   -0.53058  
H -1.27973    2.10434   1.17517   0.0889347  -0.0768489   0.777812 
H  0.518291  -0.854165  0.271313  0.896836   -0.469513    0.0112308
H -2.4789    -1.16185   0.616362  0.025441    0.178632    0.144823 
H  0.757267  -3.1375    1.11455  -0.588129   -0.0792335   0.299895 
H  0.984129  -4.74292   2.94152  -0.057161   -0.224      -0.20564  
H -3.03978   -4.21957   4.01117  -0.674415   -0.210553    0.591433 
H -3.30875   -2.51173   2.42154   0.376747    0.131218   -0.204732 
H -0.31005   -0.308766 -2.25742  -0.17119    -0.297897    0.230978 
H -0.681524   1.60271  -3.66399  -0.301065   -0.324735   -0.849739 
36
Energy=-230.591474144 Properties=species:S:1:pos:R:3:forces:R:3
C -5.23355   3.82377   -1.34438     0.318988   0.862012    0.699373 
N -4.98433   2.51218   -1.80829    -0.863602   1.27447    -1.54024  
C -5.74015   2.0217    -2.92451     0.629739   0.0175475  -0.530579 
C -4.08179   1.67659   -1.23195     0.653989  -1.4899      1.12048  
C -4.38504   1.07455   -0.00436503 -0.380681  -0.271161    0.097501 
C -3.51227   0.23219    0.652196    0.490859  -0.314585   -0.611269 
C -2.29647  -0.0809751  0.0693723   2.44393    1.87945    -1.11164  
C -1.0537   -0.720047   0.607432   -0.343838  -0.460652    0.641219 
C  0.249318 -0.384259   0.756709    0.880047  -0.37919    -4.22729  
C  1.51381  -1.37924    0.63113    -2.58317    1.188       3.53404  
C  2.83918  -1.39194    0.188827   -0.528162   1.44388    -1.31605  
C  3.83761  -2.01544    0.895941    0.0640265  0.076028   -0.0751061
C  3.53149  -2.69797    2.06671     2.935      0.514448   -1.50321  
N  4.63451  -3.27107    2.77165     0.21252    0.461733    1.90999  
O  5.0724   -2.64327    3.73038    -0.275442  -0.21531    -0.788294 
O  5.00732  -4.36289    2.45172     0.351602  -0.697722   -0.513722 
C  2.2858   -2.75749    2.49811    -2.45725   -0.421745    0.793484 
C  1.29404  -2.08602    1.81902    -0.323112  -1.01741     0.274942 
C -2.01859   0.464569  -1.2229      0.0893135 -0.0406428   0.871331 
C -2.8918    1.28694   -1.86944    -0.79017    0.736205    0.891382 
H -5.0061    3.82577   -0.291022    0.165892   0.181771    0.672553 
H -6.28303   4.09168   -1.41552    -0.163911   0.0576856  -0.333733 
H -4.59833   4.6548    -1.77935    -0.492547  -0.79957    -0.125927 
H -5.9235    2.72864   -3.75276     0.241427  -0.00614631  0.507117 
H -5.18573   1.17974   -3.30624     0.143361  -0.364372   -0.488025 
H -6.67149   1.63547   -2.5705     -1.05923   -0.179913    0.145018 
H -5.34899   1.18443    0.490493    0.160882   0.491586   -0.348131 
H -3.83682  -0.219724   1.55448     0.0576908 -0.214324    0.784362 
H -1.40786  -1.66394    0.92928     0.370213  -1.48787     0.341076 
H  0.540892  0.595052   0.385047   -0.0429139  0.181095    0.239133 
H  3.12289  -0.846678  -0.7266     -0.22181   -0.20224     0.502341 
H  4.87444  -1.87676    0.629002   -0.0727358 -0.183438   -0.299291 
H  2.03276  -3.29304    3.37289    -0.155931  -0.429626    0.845826 
H  0.299005 -2.16561    2.25978     0.328159   0.192529   -0.246824 
H -1.0521    0.332677  -1.68377     0.0801547 -0.332579    0.147157 
H -2.59152   1.87105   -2.70051     0.136704  -0.0500508  -0.958992 
36
Energy=-230.800686754 Properties=species:S:1:pos:R:3:forces:R:3
C  2.39816   1.48078    4.34959  -0.961974   0.570121    0.896214 
N  2.54597   1.08475    3.00061   1.55459   -0.553907   -0.128178 
C  3.81063   1.16246    2.32569   0.354643   0.195495    0.995789 
C  1.50349   0.647157   2.2478   -1.70425    0.177825   -1.41303  
C  0.567706  1.56948    1.76304  -0.13161    0.320522    0.0643125
C -0.527544  1.19957    1.01072   0.307932  -0.671752   -0.450941 
C -0.704997 -0.130343   0.670489  1.43089   -2.23202    -1.16751  
C -1.68032  -0.778057  -0.233221 -1.18349    1.8216     -0.280901 
C -2.21207  -0.167574  -1.31832  -2.60645    3.8297      0.096891 
C -3.72159   0.0118287 -1.89751   3.19267   -4.12534     0.254325 
C -4.23376   0.672126  -3.01738   1.09913    1.37377    -0.0621091
C -5.16666   0.0927433 -3.84178   0.221857   0.337641   -0.0474483
C -5.66125  -1.1709    -3.54368  -0.70791    1.70702    -3.0286   
N -6.55888  -1.75755   -4.48884  -1.15636   -0.671799    1.27282  
O -7.36202  -2.56004   -4.02404   0.413389   0.0575283  -0.269532 
O -6.55423  -1.38902   -5.62795   0.237314   0.315893   -0.94757  
C -5.24589  -1.81345   -2.46851   0.636015  -1.11932     2.72819  
C -4.27028  -1.256     -1.67286  -0.810868  -0.522338    0.829809 
C  0.293343 -1.0633     1.09206  -0.780649   0.340281    0.251795 
C  1.37842  -0.687121   1.82547  -0.507413   0.972252    1.01851  
H  1.91934   2.4459     4.32557  -0.475511   0.906015    0.504899 
H  3.34638   1.63935    4.85354   0.15359   -0.373551   -0.0552109
H  1.72536   0.839812   4.99752   0.819137   0.127496   -0.900619 
H  3.94895   1.97879    1.59504  -0.457437  -0.12289     0.199627 
H  4.51314   1.29866    3.13188   0.739525   0.231024    0.0580437
H  4.05243   0.227519   1.8682    0.123266  -0.654334   -0.638207 
H  0.667352  2.64554    1.89833   0.251207  -0.330245    0.469713 
H -1.16278   1.9642     0.642632 -0.643015   0.353408   -0.237031 
H -2.06772  -1.70095    0.110505 -0.240702  -0.737936    0.322451 
H -1.77236   0.786352  -1.59917   0.692486   0.00484518  0.10841  
H -3.85269   1.66885   -3.2951   -0.0737807 -0.557255    0.168918 
H -5.42754   0.545388  -4.78652  -0.176887   0.191362    0.150998 
H -5.63019  -2.76414   -2.2144   -0.331312  -0.897474    0.067292 
H -3.96613  -1.86653   -0.821125  0.133444   0.35556    -0.316728 
H  0.161508 -2.12296    0.938284 -0.151046  -0.00707466 -0.382503 
H  1.97902  -1.3979     2.33153   0.739588  -0.612132   -0.132892 
36
Energy=-232.622057064 Properties=species:S:1:pos:R:3:forces:R:3
C -3.69105   5.02391   0.64794   -0.841397    0.825031    0.771626  
N -2.85746   4.6103   -0.414803  -0.0664982   2.21163    -0.298924  
C -2.58797   5.52087  -1.48993    0.688129    0.101322    0.16144   
C -2.3498    3.35334  -0.500075  -0.026475   -1.83256    -0.672749  
C -3.19673   2.28845  -0.831901  -0.340805   -0.00736229 -0.289673  
C -2.75987   0.982968 -0.917017   0.722095    0.362854    0.0619088 
C -1.42121   0.695881 -0.713358   1.03361     0.760138    1.17921   
C -0.830237 -0.646109 -0.595378  -0.639833   -0.698878    0.23062   
C -1.00456  -1.59659   0.352818  -0.266439    1.11392    -0.700241  
C -0.420197 -2.9223    0.409035   0.255114   -0.115886    0.764363  
C  0.436827 -3.52376  -0.516252   0.313353    0.687457   -1.13756   
C  1.08416  -4.70504  -0.249492   0.229409    0.358343   -0.310316  
C  0.857455 -5.35966   0.954813   2.34545    -1.09545    -2.47465   
N  1.62698  -6.54189   1.1853    -0.452561   -0.276858    1.8695    
O  1.99357  -6.73813   2.33949   -0.0554847   0.21089    -0.527397  
O  1.78548  -7.31534   0.285265   0.375723   -0.404301   -0.958846  
C  0.017349 -4.85698   1.83965   -1.75974     1.28874     1.75691   
C -0.588932 -3.64519   1.59558   -0.874734    0.335688    0.478156  
C -0.537901  1.79094  -0.457593  -0.35087    -1.11722     0.00875431
C -0.976394  3.07915  -0.386585  -1.36492    -0.00374893  0.565008  
H -3.10551   5.02875   1.5526     0.354941    0.0874427   0.839281  
H -4.49814   4.32075   0.827995  -0.493602   -0.0658347  -0.10495   
H -4.11091   6.07311   0.569159   0.456047   -1.26403    -0.44912   
H -2.49205   6.58853  -1.22482   -0.116614   -0.544943    0.253002  
H -1.66046   5.18983  -1.92829    0.538154    0.14017    -0.333246  
H -3.33714   5.40474  -2.24302   -0.789075    0.219235   -0.761998  
H -4.24411   2.42185  -1.09901    0.214139    0.44877     0.380829  
H -3.45461   0.241833 -1.21988   -0.335076   -0.693773    0.0110631 
H -0.237085 -0.839277 -1.45026    0.799004   -0.491708   -0.634968  
H -1.61193  -1.31714   1.21026    0.00446963 -0.181108   -0.0926777 
H  0.654342 -3.02517  -1.47536   -0.183052   -0.216809    0.58709   
H  1.86346  -5.06871  -0.902122  -0.217402   -0.1264     -0.189027  
H -0.184812 -5.3548    2.74927   -0.0857625  -0.451849    0.799804  
H -1.24608  -3.29046   2.3912     0.132517    0.188215   -0.376921  
H  0.495403  1.62036  -0.198566   0.0858562  -0.337545   -0.197727  
H -0.377543  3.8464    0.0314223  0.712336    0.586423   -0.207581  
36
Energy=-233.068115378 Properties=species:S:1:pos:R:3:forces:R:3
C  6.98418  -0.349209   -0.0886296  -0.472111    0.962571   0.364495 
N  5.99645   0.219519    0.855842    1.71772    -0.132725  -0.77308  
C  6.47615   0.313606    2.21168    -0.596483    0.798847  -0.677665 
C  4.68546   0.107271    0.501936   -0.400317   -0.860398  -0.332927 
C  3.78316   1.15226     0.578564   -0.110262    1.06013    1.81608  
C  2.43374   0.978235    0.381016   -0.227367    0.729337   0.0799791
C  1.95533  -0.240088   -0.0651767   0.222867   -0.259131   0.118534 
C  0.559905 -0.482161   -0.230766   -0.860501   -0.166289  -0.441434 
C -0.408666  0.408183   -0.525759    0.604287    0.640449   0.324352 
C -1.83331   0.21951    -0.604474    0.727984    1.00529   -0.128431 
C -2.45831  -0.967579   -0.339963    0.403942   -2.17223    0.40181  
C -3.81351  -1.11703    -0.451865   -0.647778    0.719966  -0.458805 
C -4.56647   0.00939017 -0.792758   -0.526997   -0.250483   0.351911 
N -6.02087  -0.0737734  -0.907037    1.1334     -1.14121    0.829808 
O -6.58467  -1.06561    -0.461027    0.417892    0.53648   -0.345997 
O -6.55644   0.865086   -1.41886    -0.895112    0.81471   -0.523929 
C -3.96599   1.26842    -0.954572   -1.48977    -0.429687  -0.0501588
C -2.6191    1.34783    -0.903978    1.11052     0.739689  -0.0917055
C  2.88672  -1.2845     -0.265566   -0.18716     0.675889   0.214719 
C  4.21909  -1.13221     0.00308048 -0.278033    0.820251  -0.818798 
H  6.4718   -0.878927   -0.876861    0.0983608   0.0524431 -0.269283 
H  7.74006  -1.01299     0.345079   -0.251744    0.233143   0.185777 
H  7.4396    0.558094   -0.490794    0.565431   -0.34251   -0.344762 
H  7.07624  -0.532201    2.32766     1.16965    -1.47228    0.710828 
H  7.1109    1.18539     2.44333    -0.577427    0.0534504 -0.20515  
H  5.61497   0.200531    2.8333     -0.357841    0.435911   0.807945 
H  4.03339   2.10406     1.07996     0.4176     -0.563508  -0.531257 
H  1.77448   1.82635     0.644189    0.282971   -0.71505   -0.457976 
H  0.288833 -1.51408    -0.178191   -0.184595   -0.596689   0.0649574
H -0.105148  1.44737    -0.648648    0.00973205 -0.139738  -0.0384614
H -1.86688  -1.86623    -0.0595257  -0.385511    0.778681  -0.239059 
H -4.29937  -2.06385    -0.352717   -0.169074   -0.26271    0.182636 
H -4.65153   2.10504    -1.09466     0.462361   -0.108208  -0.141995 
H -2.11079   2.30411    -1.08842    -0.28543    -0.439673   0.147942 
H  2.54041  -2.22844    -0.600064   -0.345562   -0.634292  -0.321759 
H  4.91752  -1.86589    -0.362793   -0.0956372  -0.370414   0.590858 
36
Energy=-232.299470468 Properties=species:S:1:pos:R:3:forces:R:3
C  6.23111  -2.70345   -1.08992   -1.18786   0.959141   0.365201 
N  4.97484  -3.06103   -0.392151   3.04987  -1.13659   -0.369027 
C  4.78363  -4.49133   -0.38271   -0.308307  0.860642   0.231929 
C  3.99347  -2.11745   -0.33637   -0.480015  0.640225  -1.08761  
C  3.31666  -1.78939    0.823934  -0.696408 -1.64522    1.05358  
C  2.21851  -0.962163   0.829072  -0.196626  0.0654397  0.689093 
C  1.85277  -0.297243  -0.326949   0.277863 -0.375788  -0.231811 
C  0.69317   0.53041   -0.387033  -1.41212   1.32316    0.23996  
C  0.125986  1.23493    0.612876   1.4339    0.095515   2.17569  
C -1.04083   2.082      0.85093   -0.388508 -1.53529   -2.956    
C -1.18364   3.28521    1.4847     1.76857   0.633244   1.36298  
C -2.36948   3.96723    1.49233   -1.37159  -0.555637  -0.416588 
C -3.43732   3.42385    0.773699   0.329868  0.457724  -0.363557 
N -4.72175   4.11854    0.71901    0.716994  0.714155  -0.960426 
O -4.84424   5.06816   -0.0450168  0.282329 -0.799218   0.690567 
O -5.57777   3.6739     1.42596   -0.796021 -0.237126   0.511035 
C -3.28705   2.25111    0.0160713 -1.60364   1.1512     0.275166 
C -2.11911   1.57887    0.0996479  0.240071 -0.770827  -0.380733 
C  2.6143   -0.530814  -1.49483   -0.277349 -0.0139879  0.767319 
C  3.66058  -1.41138   -1.51676    0.403085  0.748213   0.855995 
H  6.07172  -2.8077    -2.15207    0.276882 -0.0660413 -0.620948 
H  7.13922  -3.25195   -0.816904  -0.646729 -0.0520901  0.37156  
H  6.31657  -1.64564   -0.83283    0.684859  0.0123144 -0.293176 
H  3.79755  -4.57693   -0.0521532 -1.80593  -0.752839   0.669016 
H  4.84629  -5.04304   -1.33575    0.461398  0.522598   0.133244 
H  5.42797  -4.8469     0.391396   0.641836 -0.904852   0.155916 
H  3.42196  -2.3835     1.74908    0.542728  0.290746  -0.619161 
H  1.63599  -0.907131   1.7676     0.36126   0.301108  -0.757459 
H  0.283973  0.639424  -1.36773   -0.293175  0.129048  -0.618513 
H  0.598079  1.17167    1.59281    0.699291 -0.286287  -0.0110033
H -0.335983  3.72843    2.0513    -0.524983 -0.424391  -0.492626 
H -2.52214   4.85194    2.07228    0.097449  0.34442    0.0702382
H -4.13909   1.97848   -0.607805   0.357007 -0.283677   0.19617  
H -1.98716   0.624885  -0.428919  -0.102103  0.567023   0.21904  
H  2.34665  -0.0371533 -2.39345   -0.236436  0.481654  -0.594719 
H  4.3419   -1.39935   -2.3508    -0.297463 -0.457715  -0.260338 
36
Energy=-232.377684881 Properties=species:S:1:pos:R:3:forces:R:3
C  6.58764   -2.00301   -0.0353594 -0.353343   0.433565    1.59718    
N  6.02245   -0.681513   0.325784   1.67724   -0.967684   -2.77444    
C  6.86596    0.114118   1.18231   -0.383377  -0.119267   -0.927121   
C  4.66918   -0.571505   0.211226  -0.654628  -0.398328    0.422822   
C  4.04221    0.470565  -0.446798   0.527041   1.90264     0.607679   
C  2.68051    0.656084  -0.40654   -0.443989   0.60005    -0.453537   
C  1.87217   -0.304965   0.172459   0.302497  -0.729521    0.385163   
C  0.449093  -0.23702    0.296798  -1.69719    0.700644   -0.458664   
C -0.404292   0.249295  -0.626834   0.685374   1.10353    -2.68216    
C -1.81089    0.630268  -0.762096   0.89476   -1.49004     3.36083    
C -2.63855    0.802595  -1.83682    0.8956     0.0974041  -2.19081    
C -3.96668    1.09699   -1.69244   -0.478451   0.472647    1.10014    
C -4.48173    1.16111   -0.395294  -0.4763    -0.416667    0.348599   
N -5.89959    1.43397   -0.170122   1.19334   -0.39175     1.00321    
O -6.36528    1.22773    0.943939   0.333832   0.0858784  -0.743308   
O -6.49588    1.87792   -1.10692   -0.957358   0.398193   -0.847183   
C -3.68337    0.872408   0.723263  -1.54679    0.316411    0.0273759  
C -2.36417    0.658058   0.531489   0.273992  -0.0341981   0.788261   
C  2.49499   -1.43877    0.742555   0.178023   0.698071   -0.324387   
C  3.85452   -1.58583    0.768133  -0.0801775  0.00727636 -1.14012    
H  7.60109   -1.89006   -0.388346   0.240393   0.162972   -0.117853   
H  6.03558   -2.6238    -0.749435  -0.162649   0.63812     0.268772   
H  6.59255   -2.45445    0.958884   0.508736  -1.17414    -0.180517   
H  6.65416   -0.236453   2.14209   -0.0389452 -0.364361    2.24631    
H  7.95639    0.0203955  1.04531   -0.670637   0.129468   -0.601755   
H  6.4808     1.10662    1.09616    0.311743   0.907256   -0.00902778 
H  4.59611    1.36331   -0.787594   0.120697  -0.857007    0.000417315
H  2.29236    1.61271   -0.803254  -0.0533351 -0.870689    0.14842    
H  0.0366025 -0.609515   1.20904   -0.081682  -0.36879     0.519964   
H  0.0219342  0.557703  -1.58096    0.83867   -0.195884   -0.0843174  
H -2.23804    0.744392  -2.87229   -0.156904  -0.0279118   0.801184   
H -4.59703    1.3391    -2.52093   -0.195051  -0.0924469  -0.279937   
H -4.2069     0.82619    1.67894    0.393306   0.113882   -0.149969   
H -1.69718    0.491578   1.38839   -0.511842   0.103467   -0.45553    
H  1.89461   -2.18372    1.19801   -0.525269  -0.528982    0.228244   
H  4.276     -2.54703    1.00978    0.0926791  0.156197    0.566057   
36
Energy=-230.001484869 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74934   -0.143438   1.48188    0.216172   0.822138  -1.36348   
N  6.06656   -0.313234   0.178245   1.05954   -0.751349   1.41188   
C  6.67756    0.336671  -0.953949  -0.600611  -1.10631    0.194244  
C  4.73998   -0.612594   0.26267   -0.969012   0.177504   0.470998  
C  4.14287   -1.63643   -0.449521   0.43812   -0.292116  -1.48905   
C  2.78008   -1.81521   -0.482955  -1.0303    -0.482069  -0.527008  
C  1.96654   -1.05755    0.339461  -1.24923    5.06424   -2.08828   
C  0.499854  -0.427067  -0.157301   0.498724  -3.22101    1.4181    
C -0.403664   0.541049  -0.410821   3.33365    0.29747    1.2614    
C -1.84061    0.567046  -0.25211   -0.27597   -0.547301  -1.88318   
C -2.55682    0.340082   0.890381   1.02188   -0.587525   1.82417   
C -3.92293    0.268251   0.890441  -1.056      0.12203   -1.17599   
C -4.58655    0.494959  -0.317942   0.0572425  0.1191    -0.00706768
N -6.04575    0.467465  -0.391456   0.327223  -1.41729   -0.305853  
O -6.57927   -0.499031  -0.922285   0.576284   0.848028   0.300318  
O -6.61368    1.39352    0.108679  -0.562494   0.682815   0.334919  
C -3.88495    0.846945  -1.48232   -1.88046   -0.106508   0.396482  
C -2.53531    0.834116  -1.4464     1.20318    0.300838  -0.44122   
C  2.57887   -0.0876558  1.16577    0.410547  -0.660292  -0.225565  
C  3.9272     0.140541   1.14292    0.0256868 -1.40758    0.632225  
H  7.2919    -1.0356     1.75411    0.141273  -0.392204   0.0339411 
H  6.1283     0.16125    2.33131    0.138503  -0.130422  -0.470203  
H  7.45255    0.644471   1.20432    0.369932   0.035403   1.13483   
H  7.40981    0.943548  -0.524461   1.40198    1.26551    0.158493  
H  7.19549   -0.326998  -1.6666    -0.571981  -0.0111105  0.0860686 
H  5.92919    0.967303  -1.38183   -0.364862   0.263683  -0.945469  
H  4.67554   -2.17766   -1.25157    0.1376     0.274682   0.830586  
H  2.38673   -2.53837   -1.22153   -0.0159097  0.504188   0.615227  
H  0.139872  -1.42577   -0.0385447 -2.06929   -0.663112  -0.0712205 
H -0.0167839  1.5414    -0.602538   0.114249   0.126434  -0.0457605 
H -2.03634    0.167487   1.8575    -0.241447   0.090238  -0.829984  
H -4.48547   -0.0144135  1.75417   -0.106131   0.0566862  0.34208   
H -4.49967    1.12591   -2.33895    0.482708  -0.215086   0.0109826 
H -1.95255    1.04243   -2.35407   -0.307783  -0.0758947  0.452282  
H  1.97314    0.508923   1.79825   -0.516469   0.430381   0.358845  
H  4.37633    0.723139   1.92957   -0.136546   0.585809  -0.398748  
36
Energy=-230.212012325 Properties=species:S:1:pos:R:3:forces:R:3
C  5.73235   -2.97941    2.03053   -1.39048    0.904974  -0.352039 
N  4.95508   -3.02605    0.770283   2.64058   -1.34038    2.01521  
C  5.81942   -3.18099   -0.374165  -0.749094  -0.262375   0.166656 
C  3.71257   -2.46689    0.777658  -0.287009   0.983427   0.317667 
C  2.58756   -3.10309    0.286109   0.204143  -0.90237   -1.33198  
C  1.37935   -2.46219    0.145561  -1.22574    0.148832  -0.514657 
C  1.21487   -1.18571    0.651352   1.85762    4.36329   -3.09792  
C  0.377666   0.0295438 -0.14054   -1.58328   -2.69917    1.92582  
C  0.206325   1.25079   -0.685575   2.75292   -1.44723    0.211259 
C -0.970034   2.06011   -0.899127   0.0584288  0.0989734  0.937318 
C -2.168      1.58248   -1.35356   -0.541148  -1.86764   -0.734439 
C -3.27487    2.37905   -1.46197   -0.122152   1.50493   -0.102621 
C -3.16714    3.70458   -1.03381   -0.19229   -0.0721273  0.023344 
N -4.31316    4.60924   -1.09362    0.115981  -0.782073  -1.39403  
O -4.84774    4.79276   -2.18039    0.473581  -0.263011   0.806822 
O -4.65979    5.08683   -0.0534172 -0.274909   0.622975   0.783814 
C -1.98495    4.19129   -0.452923  -1.66684    0.67981   -0.208495 
C -0.900834   3.3867    -0.434791   1.5182    -0.38072    0.132386 
C  2.32741   -0.568857   1.26794   -0.0233825 -0.862879   0.0638496
C  3.54951   -1.17864    1.34024   -0.728468  -0.893252   0.994131 
H  6.6017    -2.36041    1.87074    0.439476   0.23766    0.166099 
H  6.05413   -3.92528    2.4798    -0.382326  -0.0619283 -0.525847 
H  5.02256   -2.45735    2.6755     0.608856  -0.372105   0.763152 
H  5.41162   -2.51486   -1.06621   -0.420284   1.07785   -1.77788  
H  6.88472   -2.91495   -0.269586  -0.576124  -0.392266   0.517553 
H  5.63076   -4.17528   -0.715683   0.717702  -0.892869  -0.635803 
H  2.65303   -4.04514   -0.286778   0.305215   0.358049   0.741769 
H  0.593589  -2.99187   -0.424691   0.322669   0.553232   0.466224 
H -0.495621  -0.516762   0.142327  -2.06006    0.534777  -0.340299 
H  1.09983    1.76598   -1.0368     0.214833   0.150886   0.312069 
H -2.26406    0.526529  -1.68784    0.238427   0.788505   0.328376 
H -4.18342    2.04519   -1.91522   -0.307651  -0.176381  -0.0344282
H -2.04171    5.19803   -0.0372333  0.384488  -0.287663  -0.160051 
H  0.0585355  3.75444   -0.0458766 -0.483484  -0.181542  -0.132355 
H  2.22517    0.411999   1.65564   -0.139922   0.712555   0.184658 
H  4.3009    -0.77633    1.99866    0.301523   0.417243  -0.515328 
36
Energy=-230.767641595 Properties=species:S:1:pos:R:3:forces:R:3
C  5.54755    1.85971   2.97261   0.452776  -1.31818    0.658046 
N  4.96637    0.505097  3.11346   0.392256   1.90233    0.80222  
C  5.90178   -0.540741  3.44293  -1.00145    0.315178   0.256749 
C  3.79395    0.30872   2.44756  -0.40855    0.12495   -1.06578  
C  2.68432   -0.287732  3.01762   0.360173  -1.52261    0.745701 
C  1.57272   -0.631038  2.28499  -1.51174   -0.909013  -0.697977 
C  1.47063   -0.235756  0.963783  0.973187   0.730917  -4.58652  
C  0.782123  -0.561286 -0.447008 -2.42209   -1.02506    3.31165  
C  0.0914663  0.200039 -1.3195    0.486698   3.26383    0.19022  
C -1.12625    0.140216 -2.12969   1.69149   -3.65454    0.715198 
C -1.80951    1.04881  -2.88954   0.722512   2.34377    0.031032 
C -2.94302    0.714879 -3.57879  -0.603512  -1.0612     0.283893 
C -3.36257   -0.617053 -3.53508  -0.270495   0.143818  -0.587904 
N -4.55193   -1.0481   -4.26645   0.883151   1.52665   -0.193529 
O -5.07691   -0.25813  -5.04161   0.326826  -0.418664   0.564584 
O -4.91109   -2.17004  -4.06033  -0.692675  -1.08478   -0.0018955
C -2.61617   -1.59675  -2.86056  -1.31285   -0.276868  -0.802383 
C -1.54599   -1.20292  -2.13765   0.0342666 -0.732566   0.326547 
C  2.55005    0.483897  0.402182  0.600413   0.398546   1.41628  
C  3.68715    0.759586  1.1104   -0.515661   0.727228   0.792418 
H  4.85314    2.61496   3.30701  -0.288987   0.0843794  0.0817311
H  5.90397    2.13027   1.97269   0.099773  -0.237329   0.115464 
H  6.37613    1.78289   3.67964   0.135043   0.75586   -0.191573 
H  6.81811   -0.17403   3.10409   1.86868    0.175831  -0.550787 
H  6.02585   -0.75672   4.51743  -0.536206  -0.0846363 -0.256167 
H  5.63323   -1.37967   2.83885  -0.0854339 -0.970426   0.112746 
H  2.73005   -0.784355  4.00313   0.230667   0.757546  -0.39932  
H  0.818407  -1.26648   2.7854    0.221746   0.58956   -0.504981 
H  0.536243  -1.59915  -0.388118 -0.267742  -0.865532  -0.201731 
H  0.401231   1.23952  -1.42272   0.396829   0.443673   0.775691 
H -1.47689    2.10861  -2.93648  -0.104101  -0.789261   0.107086 
H -3.54328    1.43873  -4.08682  -0.0687768  0.208567  -0.264784 
H -2.95753   -2.62442  -2.99053   0.214015   0.237504   0.311357 
H -0.975326  -1.93185  -1.54615  -0.424457   0.346361  -0.492427 
H  2.49556    0.789952 -0.610838  0.067223   0.348251  -0.558348 
H  4.38377    1.48582   0.726649  0.35699   -0.474095  -0.242503 
36
Energy=-230.366391653 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0185363  1.89933    5.37178   0.10096    0.372757   -1.20563  
N -0.802299   1.65205    4.14034  -0.847497   0.92547     2.06984  
C -2.06269    0.993626   4.37641   0.206002   0.655626   -0.873003 
C -0.115355   1.57856    2.96592   1.0612    -0.449844   -0.163201 
C -0.499664   2.24226    1.81535  -1.5873     0.160406   -0.316    
C  0.104638   2.02305    0.600023 -0.0524855  0.154244   -1.07999  
C  1.23933    1.23592    0.528039 -1.50634   -5.19477    -0.402213 
C  1.44563    0.213925  -0.755494  1.11174    2.844      -0.212276 
C  1.45009   -0.957166  -1.42362  -1.84795    0.721942    2.84848  
C  2.01429   -1.40849   -2.67968   1.5006     0.711633    0.403585 
C  1.63345   -1.00806   -3.93042  -1.75448    1.07069    -0.448447 
C  2.30693   -1.39769   -5.0556    0.986773  -1.01816    -0.177864 
C  3.45099   -2.1824    -4.89026   0.147448   0.497369   -0.389863 
N  4.23      -2.61214   -6.04946  -0.514627   1.5053     -0.0151188
O  4.37953   -1.82685   -6.97763  -0.328312  -0.555862    0.693583 
O  4.68783   -3.71509   -5.98498   0.548028  -0.968428   -0.11024  
C  3.9339    -2.51065   -3.61318   0.542498  -0.47763    -1.67645  
C  3.19394   -2.1627    -2.53876  -0.381649  -0.046729    1.37884  
C  1.71522    0.648629   1.72263  -0.35624    0.606598   -0.256257 
C  1.06983    0.806737   2.91806   0.466501   1.50985    -0.149557 
H  0.786401   1.18228    5.42027   0.344804  -0.158162    0.450132 
H -0.563978   1.87779    6.32156  -0.143859   0.0777954  -0.637846 
H  0.386053   2.89356    5.17138   0.300011   0.0498614   0.636512 
H -2.07909    0.864501   5.41179  -0.480998  -0.447627    1.64018  
H -2.96315    1.57512    4.11634   0.371858  -0.217971   -0.421105 
H -1.99651    0.0301367  3.92018  -0.670065  -0.738104   -0.57291  
H -1.4767     2.75081    1.73343   0.673478  -0.0665152   0.569765 
H -0.387912   2.45568   -0.290707  0.579898  -0.368301    0.434901 
H  1.90007    1.05806   -1.22668   0.945752   0.0942951  -1.98443  
H  0.91956   -1.79093   -0.964805  0.0634346 -0.162662    0.394104 
H  0.729284  -0.376279  -4.06953   0.688093  -0.46008     0.283524 
H  1.95667   -1.18012   -6.04168  -0.0425971  0.216429   -0.290652 
H  4.8993    -3.01752   -3.58831  -0.398253  -0.00194889  0.305128 
H  3.50777   -2.45728   -1.52802  -0.0925727  0.235971   -0.487521 
H  2.57899    0.03578    1.68861   0.586338  -0.491395   -0.138444 
H  1.57356    0.531057   3.82923  -0.220189  -0.58605    -0.0995421
36
Energy=-230.557245189 Properties=species:S:1:pos:R:3:forces:R:3
C -3.12923   1.6498    -3.44796    -0.298042  -1.44439    0.536931 
N -2.1425    0.545533  -3.49846    -1.26235    1.74494   -0.779311 
C -2.7111   -0.716916  -3.90519     0.61242    0.872144   0.254765 
C -1.04513   0.716015  -2.70898     0.304805   0.112607   1.18785  
C  0.250947  0.537559  -3.15658     0.267852  -1.18065   -1.04668  
C  1.33269   0.546766  -2.30805     1.12955   -0.1933     0.152022 
C  1.16375   0.90059   -0.981952   -1.47822   -4.39223    2.88049  
C  2.00357   0.105398   0.204239    1.04767    2.80298   -1.76797  
C  2.19888  -0.752262   1.22607    -2.2465    -0.0551785 -1.78828  
C  3.24618  -0.81451    2.21371    -0.678713   0.168857   0.259713 
C  4.49584  -0.290458   2.03068     1.05414    0.859476  -1.59835  
C  5.45345  -0.334859   3.0066      0.0979849 -0.851942   1.13338  
C  5.10001  -0.886745   4.24049     0.156525   0.13731    0.0727196
N  6.06043  -0.945465   5.34025     0.700558  -0.483368  -1.38378  
O  7.13137  -1.50619    5.14226    -0.838572   0.454962   0.0173444
O  5.72829  -0.409308   6.35636    -0.241844   0.256008   0.994306 
C  3.79081  -1.32499    4.4971      1.44479    0.242914   1.03393  
C  2.90362  -1.32554    3.47931    -1.3224    -0.337134  -0.750362 
C -0.143595  1.2056    -0.53894     0.394641   0.0773865 -0.615479 
C -1.22955   1.12324   -1.36629     0.675141   1.23847   -0.688074 
H -3.361     1.99926   -4.44224     0.016957   0.0406965 -0.396197 
H -2.89129   2.51502   -2.81961     0.251406  -0.498919  -0.228287 
H -3.97804   1.09214   -3.04685    -0.791975   0.872724   0.0987544
H -1.9219   -1.37657   -3.72918     1.2053    -1.55497    0.0985495
H -3.58124  -1.11119   -3.35385    -0.0135712  0.655334  -0.148744 
H -2.84419  -0.628795  -4.9613     -0.760644  -0.336346  -0.742876 
H  0.471852  0.0930004 -4.14325    -0.523016   0.606504   0.346403 
H  2.30087   0.212761  -2.72549    -0.513243   0.317748   0.535648 
H  2.77319   0.8165    -0.00338007  1.8816     0.273038   1.01259  
H  1.44047  -1.51912    1.38063    -0.195093   0.125891   0.126259 
H  4.7819    0.158345   1.05459    -0.37211   -0.381301   0.714782 
H  6.4629   -0.0264681  2.83843     0.27556    0.22154   -0.0468397
H  3.58425  -1.62125    5.52622    -0.213439  -0.112073  -0.443044 
H  1.88879  -1.71983    3.62602     0.48144    0.226549  -0.0327237
H -0.29644   1.47194    0.475234   -0.0181469  0.103473   0.768662 
H -2.16149   1.56647   -1.05809    -0.230466  -0.589748   0.231892 
36
Energy=-230.051296478 Properties=species:S:1:pos:R:3:forces:R:3
C  3.46631   -0.741808  -5.15568  -0.197697  -1.38794    0.45974  
N  3.93002   -1.25469   -3.84528  -0.107879   1.34119   -2.589    
C  4.38752   -2.62206   -3.88784   0.0875074  0.797806   0.255341 
C  3.42224   -0.603367  -2.76153  -0.967662   0.170887   0.478013 
C  4.19969   -0.148526  -1.71239   1.15588   -0.953868   0.514595 
C  3.65543    0.352024  -0.553299 -0.110252   0.326666   1.54025  
C  2.29168    0.565361  -0.469861 -4.3061    -3.8012     0.757969 
C  1.23736    0.247815   0.808234  2.65902    2.91669    0.185931 
C  0.0214435 -0.0696279  1.29673   1.22739   -1.3194    -2.7185   
C -0.711003   0.308867   2.48641   0.305227   1.251     -0.209851 
C -0.311526   0.0886506  3.77547   1.57963   -1.17514    0.655025 
C -1.00808    0.577507   4.84657  -1.47928    0.414044   0.120604 
C -2.12721    1.37259    4.58702   0.099572   0.0592329  0.259306 
N -2.90685    1.95119    5.67913   0.558449  -1.49087    0.33859  
O -3.2227     1.2233     6.61238   0.342101   0.464739  -0.742714 
O -3.15763    3.11669    5.58445  -0.460276   0.975975  -0.0209806
C -2.49296    1.71386    3.2749   -0.607224   0.482903   1.60979  
C -1.81629    1.14792    2.25274   0.249467  -0.418083  -1.4442   
C  1.49705    0.217195  -1.586     1.0108     0.22231   -0.581705 
C  2.03084   -0.350316  -2.7101    0.553638   1.33855   -0.248117 
H  4.29391   -0.358832  -5.7326    0.372205   0.137411  -0.12154  
H  2.66776    0.0080913 -5.14899   0.388564  -0.269769   0.274246 
H  3.12049   -1.68284   -5.58837  -0.430817   0.505706  -0.978773 
H  3.95209   -3.04044   -3.03677  -0.538717  -1.27657    1.56614  
H  4.084     -3.25265   -4.74038   0.268333   0.769831   0.0831512
H  5.44099   -2.55383   -3.72545   0.992753  -0.678268  -0.36846  
H  5.26495   -0.423029  -1.61331  -0.564765   0.311174  -0.594962 
H  4.34546    0.515667   0.295374 -0.652242   0.0576139 -0.407934 
H  1.86899    0.866685   1.40752  -0.223093   0.505593   1.95475  
H -0.583047  -0.760354   0.709686 -0.201184   0.17867   -0.447204 
H  0.583031  -0.535665   3.98996  -0.638212   0.505372  -0.34133  
H -0.767081   0.32252    5.85616   0.173713   0.0118314  0.312695 
H -3.30238    2.43904    3.18282   0.185665  -0.347802  -0.295591 
H -2.11418    1.34177    1.21325   0.182262  -0.032834   0.502744 
H  0.448834   0.365544  -1.54036  -0.694206   0.0950201  0.0957738
H  1.43818   -0.398784  -3.60807  -0.212568  -0.688477   0.146199 
36
Energy=-229.999704395 Properties=species:S:1:pos:R:3:forces:R:3
C  0.311821  -4.72701  -2.87266  -1.06137     1.17325     -0.153245 
N -0.489567  -4.27344  -1.71148   1.91387    -2.82103     -0.953826 
C -1.88368   -4.63257  -1.7949    0.658642   -0.0454588    0.355105 
C  0.0368012 -3.23708  -1.00053   0.179814    0.954709    -0.312779 
C  0.164118  -3.24423   0.376336 -1.42258    -0.398305     0.836289 
C  0.537063  -2.12913   1.08889   0.0685263   1.31139      1.34868  
C  0.956996  -0.994023  0.419967 -0.348956    4.16091     -3.32098  
C  1.00458    0.636867  0.514593  0.763177   -2.22844      3.78966  
C  1.85403    1.60944   0.126767  2.04115    -1.31743     -2.39932  
C  2.51275    2.78706   0.692062 -3.69075    -0.337639     1.49448  
C  3.66118    3.46811   0.397004  1.29894    -1.04925     -1.80323  
C  4.06534    4.55906   1.11666  -0.643821    0.462539     1.27791  
C  3.23107    5.00627   2.14425   0.00250412  0.412499    -0.537031 
N  3.59274    6.18275   2.93191  -0.348009    0.521776    -1.26141  
O  3.55412    7.2833    2.39541   0.109387   -1.01309      0.28288  
O  3.88066    5.96994   4.07299   0.226596   -0.000930008  0.979884 
C  1.98938    4.39981   2.39389   0.749506    1.46886      0.902175 
C  1.67033    3.28404   1.70379  -0.591932   -0.248796     0.347405 
C  0.947809  -1.01636  -0.993484 -0.00201726 -1.67701     -0.0910342
C  0.5055    -2.10016  -1.70082   0.948139   -0.762263     0.272475 
H  0.034668  -5.73478  -3.14105  -0.0848025  -0.259084     0.077533 
H  1.40369   -4.67101  -2.80376  -0.461476    0.220425     0.463792 
H -0.0729631 -4.02861  -3.61867   0.64566    -0.351153    -1.09818  
H -2.36553   -3.7149   -1.91599  -1.51983     1.57574     -0.257568 
H -2.2044    -5.27101  -2.6352    0.739492    0.022309     0.623053 
H -2.11901   -5.00828  -0.823155 -0.765339   -0.772455     0.457687 
H -0.297392  -4.02937   1.00124   0.51874     0.0970111   -0.702929 
H  0.431646  -2.17787   2.18875   0.345785    0.238151    -0.665119 
H  0.453161   0.787659  1.41697  -0.385129    0.670145     0.866153 
H  2.35463    1.47631  -0.83178   0.286809   -0.855592    -0.278258 
H  4.3259     3.12368  -0.4249   -0.570238    0.137072     0.557012 
H  5.01149    5.03225   0.964106  0.221436    0.162834    -0.225979 
H  1.35859    4.89902   3.13039   0.015742   -0.45417     -0.142134 
H  0.736088   2.7465    1.91622   0.504804    0.469645    -0.107895 
H  1.25867   -0.154496 -1.52584   0.250158    0.345764    -0.442028 
H  0.715068  -2.16224  -2.75543  -0.592619    0.187064    -0.179223 
36
Energy=-233.61959917 Properties=species:S:1:pos:R:3:forces:R:3
C  4.79811    0.15974    4.58256  -0.938294  -0.0413006  0.287744 
N  4.70396   -0.588816   3.36588   1.57297   -0.685704   1.2583   
C  5.89706   -1.36543    3.07158  -0.161197   0.51611   -1.68197  
C  3.78645   -0.333795   2.40517  -1.24221    0.0811579 -0.997815 
C  2.40636   -0.516178   2.62973   0.179609  -0.0369965 -0.0123863
C  1.46882   -0.34559    1.63218   0.572381   0.191219  -0.185035 
C  1.85225   -0.0247303  0.325691  0.684012   0.251405  -0.295323 
C  0.960256   0.108868  -0.807641 -0.282201   0.134191   0.915206 
C -0.377153   0.282618  -0.737503  0.524188  -0.493326   0.347991 
C -1.25527    0.35626   -1.86528  -0.116502   0.252177  -0.0658192
C -0.905858   0.0199611 -3.1757    0.70626   -0.285375   0.308721 
C -1.76285    0.137974  -4.23128   0.311892  -0.1018     0.0147403
C -3.04961    0.573363  -4.00685  -0.354259   0.330376   0.404105 
N -4.00694    0.592503  -5.04791  -0.179257  -0.213912  -0.653064 
O -3.66121    0.386237  -6.20535   0.144374   0.142719   0.61912  
O -5.16148    0.765762  -4.71393  -0.43491    0.163944  -0.0715556
C -3.43976    0.95334   -2.71308   0.568897  -0.287097  -0.26503  
C -2.54611    0.839093  -1.67206  -0.833315   0.330157   0.109    
C  3.24311    0.178512   0.105235 -0.997435  -0.169073  -0.525385 
C  4.15437    0.0416587  1.10264   0.745386   0.139483   0.311971 
H  5.61328    0.862333   4.52755   0.600602   0.307562   0.0709099
H  4.92518   -0.481942   5.46564  -0.0212903  0.0571144 -0.217562 
H  3.89025    0.75008    4.69061  -0.147455  -0.0434042  0.194941 
H  5.93741   -1.42933    1.9726    0.325105  -0.0526635  0.183191 
H  6.85426   -0.950477   3.41321  -0.472293   0.131512   0.160713 
H  5.79866   -2.38735    3.38557  -0.089408  -0.479729   0.666217 
H  2.04856   -0.891833   3.57527   0.176295   0.207757   0.237541 
H  0.443368  -0.489055   1.88432  -0.477198  -0.153897  -0.0221934
H  1.44375    0.143416  -1.75329   0.286172  -0.0447585 -0.585241 
H -0.830619   0.32301    0.248396 -0.0873079  0.0811086 -0.214358 
H  0.0592396 -0.408161  -3.37493   0.288037   0.0430092  0.0555175
H -1.39617   -0.123111  -5.1991   -0.203764  -0.118163  -0.500376 
H -4.42095    1.33244   -2.54772  -0.474546   0.0991293  0.0104034
H -2.885      1.14704   -0.687995  0.188256  -0.0811543 -0.0707515
H  3.58858    0.438351  -0.891929 -0.138599   0.0355915  0.161102 
H  5.19705    0.286377   0.895939 -0.222988  -0.207369   0.0464329
36
Energy=-231.12609835 Properties=species:S:1:pos:R:3:forces:R:3
C -2.16241   -4.54781  -1.66425   -0.583973  -0.0639178    0.345955  
N -2.27892   -3.14188  -1.41866   -1.52548   -0.15955      0.0013249 
C -3.31278   -2.43886  -2.16422    1.01058   -0.686402    -1.55158   
C -1.3028    -2.42529  -0.815739   1.2744     0.978024     1.22891   
C -0.95809   -2.63106   0.535989  -0.149155   0.234258    -0.48017   
C -0.0277403 -1.84721   1.18654    0.924847   1.23173     -0.018963  
C  0.590142  -0.770926  0.541009   1.29887    2.36308     -4.52669   
C  1.56132    0.489317  0.580923  -0.212275  -1.79007      3.6092    
C  2.48549    1.21836  -0.0810179 -2.42848   -1.63425     -0.581969  
C  3.3835     2.18972   0.480721   0.54703    0.541392     0.725051  
C  3.06882    3.3448    1.20124   -0.968118  -0.825786    -0.235607  
C  4.01293    4.16674   1.74501    0.161203   0.204186    -0.00603694
C  5.34385    3.83767   1.61844    0.250873  -0.740983    -0.754108  
N  6.35968    4.57957   2.26545    0.524403   1.30516      0.643639  
O  6.45652    5.78376   2.05986   -0.304942  -0.759427    -0.0842335 
O  7.05575    3.97653   3.05688    0.131551  -0.192988    -0.181946  
C  5.71276    2.70422   0.877057  -0.541345   0.492452     0.442513  
C  4.73684    1.90471   0.325926   0.600578  -0.0500758   -0.37826   
C  0.25627   -0.5769   -0.828401  -0.583503  -0.693607     0.0196408 
C -0.635433  -1.37603  -1.46888   -0.676661  -0.46666     -0.996164  
H -1.33262   -4.96583  -1.11848    0.413528   0.0451813    0.0812411 
H -2.06335   -4.79601  -2.73023    0.0128478  0.148299     0.0636871 
H -3.06009   -5.01565  -1.26466   -0.279989  -0.410431    -0.182732  
H -2.99018   -2.57329  -3.20888   -0.610478   0.0750187   -0.471454  
H -4.3348    -2.83096  -2.08155    0.451214  -0.135126     0.446087  
H -3.30823   -1.37392  -2.02825    0.032254   0.310318     0.663084  
H -1.48832   -3.35521   1.13404    0.0675225 -0.254239    -0.17552   
H  0.188084  -2.07434   2.20514    0.188302   0.0043179    0.589114  
H  1.42856    0.635887  1.625      0.868989   1.30633      1.34768   
H  2.54152    1.10445  -1.15951    0.491744  -0.229566    -0.0369403 
H  2.04009    3.58465   1.39763   -0.315583  -0.0144649   -0.174375  
H  3.67429    5.03864   2.25923    0.162296   0.382209     0.328023  
H  6.74369    2.47489   0.741454   0.478545  -0.128422     0.0391584 
H  5.06326    1.04015  -0.24332   -0.205439   0.068458     0.0594056 
H  0.717752   0.241336 -1.37496   -0.292085  -0.454913    -0.046196  
H -0.794003  -1.23108  -2.53829   -0.214064   0.000469885  0.249225  
36
Energy=-231.650255898 Properties=species:S:1:pos:R:3:forces:R:3
C  6.01546  -2.72945    1.98518   -0.57994   -0.221038    0.469756 
N  5.32663  -2.54613    0.743639   1.8237    -0.658369   -0.457103 
C  6.19249  -2.55246   -0.425547  -1.09461   -0.325134   -0.640863 
C  4.08909  -2.00764    0.652288  -1.81471    0.461138   -0.0154486
C  2.95691  -2.65393    1.1897     0.398622   0.164457   -0.396687 
C  1.67938  -2.15984    1.02542   -0.832049   1.03276    -0.680322 
C  1.44093  -1.00635    0.270768   1.65423    4.1863     -1.37157  
C  0.407261  0.0463446 -0.272233  -1.48172   -3.13368     2.01057  
C  0.096287  1.36016   -0.2415     1.58133   -1.34594     0.778212 
C -1.20865   1.90172   -0.470173  -0.275191   0.138688   -0.805154 
C -2.39611   1.16558   -0.449605   0.737137  -0.586579    0.32285  
C -3.61848   1.71159   -0.714759  -0.163261   0.0421522  -0.0357471
C -3.70897   3.05927   -0.981647   1.05705    0.560388   -0.240008 
N -4.95558   3.70956   -1.13714   -1.67469    0.0202893  -0.510294 
O -5.63166   3.49389   -2.1362     0.68578   -0.00643058  0.527083 
O -5.32446   4.41024   -0.216536   0.246047   0.149368   -0.0475591
C -2.54134   3.83588   -1.04479   -0.436228  -0.672387    0.3104   
C -1.32119   3.25157   -0.789507   0.0726929  0.672529   -0.170527 
C  2.58585  -0.344402  -0.253981   0.283517  -0.545194    0.259947 
C  3.84215  -0.820749  -0.0570996  1.26387   -0.06062    -0.0865794
H  6.73094  -1.93816    2.13716    0.601929   0.363817    0.0947706
H  6.5242   -3.7016     2.04726   -0.143198   0.165748   -0.100989 
H  5.29016  -2.64728    2.79237   -0.0434912 -0.18864     0.12421  
H  5.59623  -3.04424   -1.21045    0.103076   0.310441   -0.171381 
H  6.54735  -1.59616   -0.831356  -0.0335095 -0.00944571  0.438898 
H  7.01697  -3.22241   -0.270629   0.509095  -0.0492387   0.373546 
H  3.04922  -3.61567    1.66901    0.208275   0.0847342   0.229268 
H  0.87672  -2.69906    1.47338   -0.535183  -0.201194    0.182414 
H -0.316957 -0.655323  -0.607468  -1.59355    0.0439775  -0.63924  
H  0.882186  2.05946    0.0279504 -0.174444   0.109088    0.152534 
H -2.37536   0.131952  -0.157073   0.165907  -0.250359   -0.0654815
H -4.46578   1.06271   -0.696444  -0.526312  -0.00248807  0.0243872
H -2.60738   4.86866   -1.29539   -0.063441   0.486581   -0.0498102
H -0.442109  3.88507   -0.852378  -0.0284439 -0.204913    0.0315088
H  2.45164   0.561207  -0.839699   0.231919  -0.225672    0.207582 
H  4.68733  -0.230905  -0.414265  -0.130206  -0.305136   -0.0531777
36
Energy=-231.200054737 Properties=species:S:1:pos:R:3:forces:R:3
C -3.00925    4.27322   0.2228     0.227009   0.560519    -0.097986  
N -1.87924    3.76914  -0.497988  -0.293312  -0.0732879   -1.03439   
C -1.83403    4.04976  -1.92692    0.231285   1.25283      0.329123  
C -1.12426    2.74393  -0.0410514  1.16953   -1.31572      0.963744  
C -0.329631   2.86611   1.11738   -0.413933  -0.150141    -0.347192  
C  0.512241   1.85939   1.54278    0.618113  -1.19923     -0.361779  
C  0.652276   0.67541   0.811021   0.551824  -1.38988     -5.04234   
C  1.65829   -0.522096  0.457057   0.20389    1.81586      3.78868   
C  2.42733   -1.18817  -0.431031  -1.73025    2.00884      0.166487  
C  3.31044   -2.26703  -0.103829   0.165988  -0.488771     0.132837  
C  3.69929   -2.63454   1.18695   -0.731029   0.652436     0.030115  
C  4.53694   -3.68048   1.44572    0.130114  -0.101408     0.0561924 
C  5.00194   -4.44406   0.39864   -0.186236   0.493736    -1.14588   
N  5.76612   -5.61605   0.607527   1.21711   -0.955121     0.904047  
O  6.93447   -5.52249   0.965212  -0.789624   0.243789    -0.314495  
O  5.1859    -6.67549   0.48327   -0.0502853  0.102194    -0.264395  
C  4.66525   -4.09655  -0.919057  -0.0819182  0.0152507    0.870122  
C  3.83201   -3.02481  -1.14809    0.306676  -0.12787     -0.576449  
C -0.164834   0.545388 -0.346486  -0.326336   0.456356     0.265195  
C -1.01583    1.52881  -0.7372    -1.07306    0.229274    -0.401313  
H -2.99105    3.93971   1.2473     0.0492791 -0.334951     0.248803  
H -3.97207    4.00463  -0.233898   0.13965   -0.047795    -0.00136559
H -2.91044    5.35667   0.250439  -0.330498   0.37052     -0.0334441 
H -1.342      5.03471  -1.96193    0.206157   0.000292429 -0.440297  
H -1.28802    3.3839   -2.60782   -0.226833  -0.0790999    0.779651  
H -2.8213     4.24152  -2.30257   -0.671046  -0.30099     -0.331825  
H -0.285409   3.79865   1.65739   -0.325377   0.0166514    0.0869967 
H  1.07049    2.02272   2.43574    0.499037   0.0390641    0.378606  
H  1.75233   -0.734676  1.49396    1.05369   -1.66004      0.993703  
H  2.36689   -0.892097 -1.47408    0.076555  -0.18664     -0.0424673 
H  3.28516   -2.11874   2.03362   -0.010217   0.297545     0.0886544 
H  4.7939    -3.86953   2.46431    0.211281  -0.358091     0.320262  
H  5.06129   -4.66011  -1.73106    0.126369  -0.32227     -0.354113  
H  3.59901   -2.78623  -2.18097   -0.060399   0.0751436    0.181047  
H -0.0977889 -0.360846 -0.942684  -0.105459   0.243765     0.122184  
H -1.67507    1.34349  -1.58623    0.222255   0.217241     0.083275  
36
Energy=-233.061383222 Properties=species:S:1:pos:R:3:forces:R:3
C  1.56249   5.81686   0.885172  -0.283488  -0.11539     0.680757  
N  2.41239   4.71517   0.547993   1.3467     1.20905    -0.569978  
C  3.73647   5.07434   0.0596713  0.50946   -0.293664    0.925687  
C  1.94617   3.47609   0.270218  -0.773379  -1.66525     0.0279866 
C  1.317     2.68257   1.25144    0.0986282  0.188725   -0.142502  
C  0.917907  1.3852    1.005      0.352881   0.240326   -0.534251  
C  1.16291   0.774682 -0.229559   0.844817  -0.0173352  -0.0776621 
C  1.01989  -0.657423 -0.486468  -0.940224   0.365625    0.563533  
C  0.710642 -1.63341   0.3942     0.976352   1.41237     0.170329  
C  0.506252 -3.01829   0.0894352 -0.390508  -0.715279   -0.507183  
C  1.31157  -3.79477  -0.747781   0.388153   1.03791     0.111513  
C  1.01771  -5.08529  -1.08068    0.143363  -0.139064    0.180078  
C -0.103532 -5.67874  -0.545616  -0.0139839  0.494761    0.728213  
N -0.357654 -7.05453  -0.75506   -0.358293  -1.36011     0.079845  
O  0.421726 -7.91036  -0.352757  -0.196799   1.02473    -0.337739  
O -1.41253  -7.31106  -1.29908   -0.225734  -0.140012   -0.107493  
C -0.961573 -4.93087   0.275914   0.616733  -0.232792   -0.531188  
C -0.646327 -3.62544   0.578987  -0.512665  -0.206769    0.307836  
C  1.77973   1.58288  -1.22492   -0.54505   -1.21299     0.24299   
C  2.13744   2.87021  -0.982472   0.101598   0.830631   -0.214029  
H  0.795505  5.95172   0.140388  -0.411213   0.28992    -0.535996  
H  2.11862   6.75594   1.01398   -0.140597  -0.487683   -0.00223867
H  1.05009   5.56848   1.81261   -0.103236   0.205184    0.290604  
H  4.3971    4.81225   0.90129    0.391161  -0.148835   -0.243086  
H  4.14181   4.59334  -0.840023  -0.569078   0.0703684   0.223267  
H  3.8248    6.14172  -0.0144039 -0.0734593  0.462927   -0.456599  
H  1.21475   3.03954   2.26402   -0.156844   0.328469   -0.0459297 
H  0.436955  0.854889  1.7944    -0.163027  -0.364711    0.303624  
H  0.965524 -0.856461 -1.52889    0.287846  -0.478868   -0.71815   
H  0.696949 -1.37652   1.44922   -0.211739  -0.0421847  -0.039934  
H  2.24049  -3.39546  -1.11118    0.0920602  0.345255   -0.165553  
H  1.68324  -5.58958  -1.74556    0.147157  -0.481068   -0.155966  
H -1.85204  -5.37643   0.653193  -0.370984  -0.271483    0.20306   
H -1.33741  -3.08015   1.2139     0.196981   0.0492291  -0.0893894 
H  1.98228   1.1552   -2.20332   -0.0962418 -0.00134129  0.159663  
H  2.53403   3.46684  -1.805      0.0426517 -0.180648    0.27588   
36
Energy=-232.987596603 Properties=species:S:1:pos:R:3:forces:R:3
C  1.84453   4.51411    3.58953  -0.301308    -0.138798    0.6511    
N  2.27971   3.14988    3.59839   0.493007    -0.280797    1.13276   
C  3.31991   2.77643    4.54784   0.432557     2.07958    -0.132698  
C  2.03539   2.30314    2.57216  -0.786765    -1.30444    -1.36743   
C  0.727972  1.88359    2.25126   0.25714     -0.00990829  0.116029  
C  0.474219  0.952293   1.26562   0.601718     0.042972   -0.225882  
C  1.51713   0.340356   0.562235  0.894909     0.558537   -0.198651  
C  1.40856  -0.639793  -0.502812 -1.09017      0.105379   -0.30771   
C  0.372402 -0.757448  -1.3609   -1.68038      1.1289      0.342939  
C  0.031779 -1.73746   -2.3673    1.63692     -0.727045    0.307843  
C -1.1791   -2.09625   -2.96516  -0.0622846    1.34434     0.754418  
C -1.30175  -3.13842   -3.83776  -0.0160269   -0.0865584   0.00505098
C -0.181428 -3.85937   -4.18531   0.815708    -0.00824727  0.518105  
N -0.223739 -4.8673    -5.17685  -0.742274    -0.888022   -0.7138    
O -1.07361  -5.74781   -5.1123    0.34876      0.61949     0.225687  
O  0.566414 -4.76419   -6.09312   0.305999    -0.0416613   0.0745829 
C  1.05268  -3.55807   -3.58812  -0.602243     0.258751   -0.220464  
C  1.14008  -2.51145   -2.69799   0.623505    -1.11804    -0.610338  
C  2.83438   0.77919    0.873167 -0.606346    -0.869238   -0.438151  
C  3.0706    1.72194    1.82152   0.438503     0.586699    0.394477  
H  1.06288   4.66271    2.86282  -0.105759    -0.0699756  -0.407279  
H  2.6579    5.22992    3.40573  -0.000408074 -0.136518   -0.031461  
H  1.40051   4.7116     4.56329  -0.00507754   0.406272    0.260443  
H  3.79426   3.75065    4.7462    0.259728    -0.201775    0.549447  
H  3.01069   2.35726    5.51417  -0.436601    -0.042314   -0.469417  
H  4.1093    2.18796    4.11988   0.00412714  -0.627491   -0.224919  
H -0.114275  2.21197    2.83946   0.0569979    0.344594    0.0201561 
H -0.542379  0.696919   1.07324  -0.426009    -0.308883   -0.151632  
H  2.2376   -1.29885   -0.589657  0.53448     -0.402743    0.0967275 
H -0.421517 -0.0191265 -1.29899  -0.0520399    0.241234    0.450265  
H -2.05591  -1.5011    -2.788    -0.206506     0.165626    0.292451  
H -2.27383  -3.34884   -4.22516  -0.24347     -0.260804   -0.370275  
H  1.90983  -4.14447   -3.82312   0.381303    -0.270053   -0.228475  
H  2.11098  -2.31336   -2.2551   -0.276715    -0.0151522  -0.160897  
H  3.67707   0.339204   0.346383 -0.193845     0.0973096  -0.0142437 
H  4.09211   2.07731    1.963    -0.251135    -0.171225    0.0812477 
36
Energy=-232.710196959 Properties=species:S:1:pos:R:3:forces:R:3
C  4.09252   4.44486   2.37194   -0.370762   -0.367645   0.308452 
N  4.44714   3.38458   1.4777     1.63882     0.210331  -0.354666 
C  5.63604   3.55667   0.652169   0.00190612  1.78072    0.914524 
C  3.58867   2.40297   1.11813   -1.25917    -1.75315   -0.0403611
C  3.09494   1.46962   2.0527     0.376347    0.185949  -0.337585 
C  2.29068   0.41159   1.68267   -0.512713   -0.228324  -1.00096  
C  1.96151   0.187016  0.341732  -0.654012    1.65498   -1.45399  
C  1.03281  -0.707729 -0.41253   -0.12818    -0.585645   1.9264   
C -0.314228 -0.800713 -0.387653   1.29053     0.747467   0.488646 
C -1.06595  -1.91959  -0.870003  -0.329288   -0.0580683 -0.544426 
C -0.527971 -3.03129  -1.52352    0.740353    0.429815   0.274968 
C -1.28569  -4.07542  -1.9688     0.225992   -0.0724761  0.206712 
C -2.64321  -4.06666  -1.73917   -0.106367    0.346046   0.517829 
N -3.4352   -5.19284  -2.06395   -0.656681   -0.879701  -0.0151351
O -3.05892  -6.32647  -1.79008    0.250285    0.93297   -0.208383 
O -4.51143  -4.94771  -2.57009   -0.345277   -0.0290764 -0.136164 
C -3.23596  -2.95809  -1.11454    0.557915   -0.399384  -0.344801 
C -2.44623  -1.91233  -0.692536  -0.729124    0.130015  -0.0175401
C  2.44381   1.14075  -0.597518  -0.134207   -0.798788   0.278605 
C  3.20641   2.19822  -0.217853   0.523545    0.899764  -0.0163756
H  4.42032   5.38931   1.96978    0.22024     0.452151  -0.0520344
H  4.50767   4.31119   3.38066   -0.0204619   0.0328283 -0.0759636
H  3.00697   4.4957    2.43013   -0.124781   -0.074647   0.227503 
H  5.98698   4.54457   0.990294   0.560093   -0.262961  -0.221113 
H  6.47055   2.85285   0.767762  -0.629084   -0.206919   0.213257 
H  5.41242   3.70469  -0.387383  -0.151649   -0.329319  -0.649183 
H  3.41409   1.50189   3.08241   -0.0621252   0.322988   0.0563426
H  1.94686  -0.243224  2.44994   -0.247087   -0.451914   0.2534   
H  1.60055  -1.46065  -0.902419   0.249463   -0.645308  -0.520023 
H -0.869859  0.023905  0.0488532 -0.0381428  -0.260162   0.174248 
H  0.536822 -3.11524  -1.63998    0.213606    0.164616  -0.165289 
H -0.785485 -4.86963  -2.47706   -0.0762564  -0.506579  -0.152602 
H -4.29156  -2.93156  -0.977385  -0.486291   -0.0917532  0.0987544
H -2.94317  -1.07229  -0.217743   0.204015   -0.0608373 -0.0283197
H  2.20639   1.01355  -1.65045   -0.0647718   0.0304533  0.207561 
H  3.48206   2.94062  -0.967952   0.0733197  -0.258441   0.187708 
36
Energy=-232.684834107 Properties=species:S:1:pos:R:3:forces:R:3
C  6.9705    -0.248286  -1.3808     -0.000756247  0.0374498  0.722906 
N  5.66697   -0.420339  -1.94745     1.69317     -0.858086  -1.49961  
C  5.66158   -0.599444  -3.39011    -1.30311      1.28723   -0.119402 
C  4.53237   -0.103215  -1.28265    -1.54564      0.0452685  0.95084  
C  4.14076   -0.788221  -0.114005    0.291451     0.214363  -0.267779 
C  2.94304   -0.534912   0.521987   -0.309621     0.425215  -0.558835 
C  2.03089    0.391331   0.00532404 -0.658872    -0.998092  -1.4304   
C  0.568543   0.46028    0.303759    0.619437    -0.193414   1.60617  
C -0.329405  -0.45795    0.721266    2.11754     -0.315882  -1.57584  
C -1.68733   -0.261223   1.14728    -0.963741     1.05813    0.571539 
C -2.8178    -0.0882933  0.344465    0.997659    -0.415821  -0.559747 
C -4.04725    0.230644   0.843812   -0.227514    -0.242741   0.0154702
C -4.20768    0.356141   2.20549     0.873358    -0.0903317  1.06671  
N -5.48008    0.532507   2.79883    -0.903218     1.07221    0.162649 
O -5.59766    1.19601    3.82238     0.45599     -0.615022  -0.43659  
O -6.42193    0.067954   2.18921    -0.178536    -0.211714  -0.0213379
C -3.09601    0.222806   3.05217    -0.341427    -0.0174325 -0.694946 
C -1.86522   -0.0819741  2.51585    -0.00462422   0.119713   0.656911 
C  2.43597    1.09598   -1.16248    -0.930681    -0.0614938  0.983811 
C  3.63245    0.863314  -1.76105     0.814906     0.292219  -0.326245 
H  7.71287   -0.295137  -2.16045     0.236147    -0.238283  -0.144334 
H  7.20764   -0.987415  -0.602868   -0.0246245    0.109912  -0.0991119
H  7.02981    0.753473  -0.959678    0.188786     0.199045   0.406497 
H  4.80268   -0.0102807 -3.74874     0.267529    -0.057418  -0.357402 
H  6.55052   -0.249364  -3.93079    -0.157286    -0.117578   0.499577 
H  5.42128   -1.60579   -3.67667     0.244211    -0.807227   0.0192161
H  4.73061   -1.60702    0.266564    0.33282      0.157505   0.0284011
H  2.72491   -1.08528    1.40811    -0.318962    -0.27683    0.372993 
H  0.363265   1.49372    0.441851   -0.90785      0.809094  -0.229149 
H -0.0558118 -1.50573    0.640315    0.173825    -0.100608   0.0629674
H -2.75081   -0.266833  -0.712904    0.253484     0.15333   -0.280594 
H -4.84559    0.363937   0.147973   -0.534809     0.0331754 -0.0142299
H -3.21162    0.36425    4.10118    -0.15243      0.012342   0.48506  
H -1.03033   -0.172521   3.20345    -0.00187941  -0.0199945 -0.239149 
H  1.7645     1.83249   -1.59593     0.0340696   -0.130305   0.131044 
H  3.92473    1.48754   -2.60645    -0.128803    -0.257931   0.111949 
36
Energy=-231.044803443 Properties=species:S:1:pos:R:3:forces:R:3
C  0.237943  -0.314242  -5.91846   0.143448    0.00202929 -0.10107   
N -0.343036  -0.0127955 -4.64481  -1.36342    -0.780542   -1.04236   
C -1.53222    0.824333  -4.67062   1.16865     1.43495     0.0488364 
C  0.327811  -0.205709  -3.48611   0.685356   -0.517709    1.61731   
C  0.695499  -1.49425   -3.04703   0.0547743   0.50741    -0.190505  
C  1.29993   -1.71192   -1.82618   0.312305    0.557355    1.23089   
C  1.5372    -0.657714  -0.937789 -2.62905     4.24994     1.72119   
C  1.68623   -0.284194   0.613256  1.40246    -3.4952     -0.575971  
C  1.21677    0.322384   1.72476  -2.05277    -0.183907   -2.34619   
C  1.63489    0.244871   3.10579   1.64194    -0.26174    -0.0667168 
C  0.953512  -0.0769947  4.28245  -0.840088   -0.00453236 -1.22288   
C  1.55418   -0.114659   5.50735  -0.0827233  -0.0529856   0.00329987
C  2.90425    0.138399   5.60189   1.15806     0.174449   -0.872929  
N  3.61316   -0.0421112  6.81317   0.289312    0.750612    0.819649  
O  4.79684    0.264078   6.89618  -0.631721   -0.30521    -0.422665  
O  2.95291   -0.428215   7.75631  -0.00593869 -0.332665    0.378617  
C  3.62691    0.497135   4.45319  -0.605612   -0.136232    0.230999  
C  2.98806    0.543341   3.23454   1.02655     0.236327    0.459788  
C  1.18397    0.64413   -1.39037   0.0673241  -0.29512    -0.531048  
C  0.620873   0.851148  -2.60857  -0.0754391   0.681179   -1.00483   
H -0.493223  -0.801963  -6.54191  -0.274789   -0.457449   -0.354807  
H  1.14356   -0.934127  -5.8607   -0.375872    0.251208    0.236707  
H  0.475131   0.630289  -6.40425   0.388121    0.226411   -0.302648  
H -1.14995    1.83438   -4.45356  -0.462627    0.429736   -0.297416  
H -2.06984    0.873475  -5.62648   0.445998   -0.462928    0.280421  
H -2.2159     0.629298  -3.86617  -0.281166   -0.648591    0.282771  
H  0.424761  -2.36759   -3.61902   0.17095     0.0738444  -0.279587  
H  1.55952   -2.71374   -1.5719    0.0269767  -0.528843    0.338407  
H  2.48716   -0.977867   0.694066  1.28974    -0.555565    1.81898   
H  0.346215   0.963269   1.62148  -0.349086    0.012758   -0.201684  
H -0.0796283 -0.368196   4.23535  -0.327488    0.10638    -0.162519  
H  0.944506  -0.349384   6.35145   0.0451194  -0.168505    0.483089  
H  4.66132    0.736525   4.53381   0.498946    0.00922071  0.130598  
H  3.58087    0.828887   2.37135  -0.223876   -0.0884822   0.0489805 
H  1.35764    1.49635   -0.738625 -0.0450919  -0.157822   -0.233548  
H  0.443542   1.87653   -2.93559  -0.189273   -0.269786    0.0788359 
36
Energy=-230.778826774 Properties=species:S:1:pos:R:3:forces:R:3
C -4.7678     0.259485   0.19214    -0.12687     0.50194   -0.610694 
N -3.64985   -0.612124  -0.00849247 -1.52383    -1.55319    0.699864 
C -3.86954   -1.9855     0.42019     0.689974   -0.404759  -0.957033 
C -2.38087   -0.168489  -0.159106    1.55088     0.72366   -0.472538 
C -1.98677    0.58562   -1.28353    -0.0543665  -0.196283   0.45236  
C -0.677619   0.967175  -1.49263     1.4062     -0.149228   0.327687 
C  0.338466   0.580258  -0.612429    1.69541    -3.78886    4.01197  
C  1.9069     0.330135  -0.342125   -0.578625    2.75026   -3.53578  
C  2.91098   -0.270193   0.332562   -2.32499    -0.915327   1.51662  
C  4.33771   -0.0493244  0.356988   -0.00204074  1.09883   -1.58017  
C  5.25839   -0.0411161  1.40802    -1.30424    -0.679957   0.419316 
C  6.56657    0.315486   1.25273    -0.0867987  -0.275918   0.0436525
C  7.02742    0.651238  -0.00048977 -0.257054   -0.0971237 -0.374935 
N  8.40243    0.897912  -0.222536    0.836658   -0.0470933 -0.125034 
O  9.2507     0.413703   0.517539   -0.805101    0.247575  -0.10137  
O  8.66904    1.56061   -1.20451     0.263047    0.239649  -0.262697 
C  6.13466    0.688509  -1.0831      0.14592    -0.0927756  0.610519 
C  4.8168     0.340029  -0.890255    0.833747    0.529607  -0.825591 
C -0.0635798 -0.163501   0.53194    -1.03098     0.108983  -0.0792536
C -1.3605    -0.504364   0.745856   -0.949594   -0.273915   0.767745 
H -4.57917    0.945761   1.00121    -0.0627126   0.352195   0.637743 
H -5.70138   -0.287471   0.384505    0.470426    0.165256  -0.15012  
H -4.88045    0.86533   -0.704881   -0.316554    0.168248  -0.185806 
H -3.54029   -2.59201   -0.438408    0.211088   -0.256479   0.262479 
H -3.35029   -2.36435    1.31012    -0.129207    0.437745  -0.0406577
H -4.92229   -2.18485    0.487774   -0.40932     0.0758953  0.354781 
H -2.69014    0.806754  -2.07067    -0.190218    0.178103   0.174369 
H -0.461741   1.54753   -2.35997     0.262712    0.215888  -0.52966  
H  2.1361     1.02044   -1.11682     2.08745     0.914963  -0.651127 
H  2.64646   -1.03003    1.0619     -0.306428   -0.0867068  0.374443 
H  4.95713   -0.383611   2.38082    -0.308625    0.0858345  0.283405 
H  7.18779    0.311781   2.12069     0.495162    0.0120563  0.137011 
H  6.48165    0.99158   -2.04307     0.284109    0.0637307 -0.429872 
H  4.15785    0.385721  -1.7515      0.0563105  -0.0975346  0.246182 
H  0.689273  -0.479138   1.24943    -0.495817    0.108351  -0.0827556
H -1.62273   -1.00585    1.67835    -0.0257223  -0.0636253 -0.32505  
36
Energy=-233.163037917 Properties=species:S:1:pos:R:3:forces:R:3
C -6.41875    0.980736  -1.91637   0.496294    0.511006   0.826516  
N -5.4036     0.132073  -2.51288  -3.45839    -1.31734   -1.13311   
C -5.42924    0.280713  -3.93823   0.845785   -0.651647  -0.637344  
C -4.20142   -0.0893937 -1.9131    1.93491     0.584016   1.00157   
C -3.30775    0.991345  -1.72952  -0.757592   -0.935538  -0.47096   
C -2.16113    0.843364  -1.0327    1.07125     0.158104   0.47062   
C -1.79399   -0.384687  -0.477837  0.228762    0.0511519  0.215515  
C -0.574     -0.579548   0.276405  0.211666    0.448858   0.0802384 
C  0.228026   0.393258   0.768    -0.0471196   0.221358  -0.269337  
C  1.46456    0.200894   1.51463  -0.553697   -0.850184   0.109654  
C  2.0013    -1.08728    1.74449  -0.0535107   0.336857  -0.150888  
C  3.12495   -1.23125    2.51157   0.800328    0.322706   0.981683  
C  3.68281   -0.104189   3.16318  -0.469838   -0.325126  -0.675097  
N  4.79903   -0.248042   4.01865   0.839421   -0.729743   0.474227  
O  5.22284   -1.37629    4.29213  -0.614584    0.938991  -0.418962  
O  5.30435    0.774353   4.44928   0.00943099 -0.0780747  0.0580056 
C  3.16741    1.17971    2.92901   1.02742    -0.301933   0.490043  
C  2.0938     1.29787    2.11498  -1.04851     0.252423  -0.964798  
C -2.65073   -1.46101   -0.678054 -0.18415    -0.257191   0.0300609 
C -3.80808   -1.33118   -1.41271  -0.735368    0.677618   0.245542  
H -6.44272    0.80251   -0.826731 -0.365623   -0.142349  -0.482089  
H -7.44234    0.97295   -2.38674   1.21714    -0.618938   0.481563  
H -6.01622    1.97079   -2.04432  -0.344711    1.26708    0.140343  
H -5.12111   -0.664967  -4.39655  -0.20776    -0.136473  -0.104461  
H -6.40101    0.573666  -4.33377   0.145823   -0.0880548  0.262905  
H -4.66817    0.987312  -4.24678   0.165291    0.687402  -0.39475   
H -3.50753    1.91078   -2.21126  -0.370257    0.828262  -0.173674  
H -1.5166     1.70229   -0.90641   0.0769499  -0.0410938 -0.0204709 
H -0.338317  -1.6183     0.42064   0.15585    -0.180751   0.175397  
H -0.0728874  1.44099    0.59458   0.277032   -0.601291   0.218195  
H  1.55078   -1.96709    1.3158   -0.00891064  0.0615481 -0.1167    
H  3.62777   -2.18546    2.70366  -0.414285    0.321387  -0.163763  
H  3.66675    2.04644    3.35917  -0.217898   -0.29351    0.00694392
H  1.66107    2.25124    1.86214   0.115905    0.319197   0.207269  
H -2.48529   -2.41004   -0.190359  0.314098   -0.0499296 -0.0683581 
H -4.52405   -2.12607   -1.44407  -0.0811329  -0.3888    -0.231529  
36
Energy=-232.619084613 Properties=species:S:1:pos:R:3:forces:R:3
C -3.47465  -4.95037   0.344703   -0.273715  -0.0338518   0.175046  
N -4.02558  -3.87778  -0.467082   -0.311904  -2.00137    -0.971036  
C -5.45657  -3.80141  -0.405442   -0.293514  -0.711946   -0.399952  
C -3.36725  -2.6872   -0.523197    1.2475     2.33843     0.745244  
C -3.22753  -1.91517   0.653574   -0.470827  -0.773931   -1.13624   
C -2.47975  -0.791463  0.671144    0.625658   1.00859     0.172265  
C -1.826    -0.3282   -0.472871   -0.415059  -0.210126    0.446577  
C -1.09028   0.922401 -0.433697    1.71781    0.812512    0.481105  
C -0.101354  1.23346   0.436094    0.0970142 -1.50769     0.274818  
C  0.907509  2.31271   0.537404   -1.68075    1.64929    -0.754722  
C  0.528912  3.46182   1.26988     0.321589  -0.543713   -0.105582  
C  1.27635   4.60428   1.18124     1.03609    1.0716     -0.66302   
C  2.36137   4.6681    0.273086   -0.702139  -0.692304    0.4571    
N  3.09715   5.86453   0.112951    0.195195   1.54028     0.0607126 
O  2.52555   6.95562   0.213693    0.295053  -1.32553     0.0426712 
O  4.29013   5.75745  -0.113799   -0.197296  -0.0577596  -0.0836441 
C  2.75448   3.52916  -0.446052    0.752526   1.17569     0.462987  
C  2.03389   2.39534  -0.289734   -0.930506  -1.64518     0.311188  
C -1.98124  -1.06322  -1.64257     0.204943   0.202762   -0.15101   
C -2.76585  -2.19411  -1.68178     0.193188  -0.857539    0.772877  
H -3.446    -4.66445   1.41104     0.530035  -0.156016   -0.137669  
H -2.52375  -5.44277  -0.00514208 -0.792882   1.09327     0.230323  
H -4.26246  -5.67842   0.255815    0.0460518 -0.890536    0.205976  
H -5.8284   -4.82763  -0.494535   -0.209664   0.0977453   0.197095  
H -5.85933  -3.34899   0.499936   -0.0708279  0.162972    0.222894  
H -5.84591  -3.29933  -1.28297     0.0547879  0.489216   -0.0880295 
H -3.78028  -2.18444   1.5134     -0.256721  -0.441352    0.765508  
H -2.39069  -0.24235   1.59832     0.0583742  0.166286   -0.0339022 
H -1.35275   1.58767  -1.23612     0.21275    0.334762   -0.249315  
H  0.12708   0.504937  1.23324    -0.365967  -0.0473667  -0.338579  
H -0.335285  3.45708   1.91327    -0.0574393 -0.172818    0.00742567
H  1.07748   5.52195   1.74565    -0.148089  -0.484762   -0.20827   
H  3.64911   3.56651  -1.0656     -0.348503   0.0578379   0.0682915 
H  2.29161   1.47297  -0.782599    0.192648   0.00774722 -0.345788  
H -1.42173  -0.825387 -2.5349     -0.060988   0.364119   -0.0266943 
H -2.76747  -2.82484  -2.54643    -0.194431  -0.019318   -0.406648  
36
Energy=-233.00176429 Properties=species:S:1:pos:R:3:forces:R:3
C -5.61742   -2.85685    1.68617    0.906473  -0.270569   0.389415  
N -5.19612   -2.706      0.302311  -2.55113   -1.97224    0.80617   
C -6.36502   -2.5242    -0.506987   0.173122   0.340437  -1.49245   
C -4.07843   -1.99746   -0.0182712  1.47004    1.99013   -0.0780065 
C -4.00103   -0.628588   0.32893   -0.334585  -1.26567   -0.473424  
C -2.86759    0.0801256  0.14122    0.907696   0.795586  -0.0190577 
C -1.72677   -0.497288  -0.420831  -0.243718   0.171653   0.0911282 
C -0.543634   0.303398  -0.672593   0.716766   0.35065    0.532048  
C  0.0662742  1.12415    0.213769  -0.687443   0.084971   0.256897  
C  1.29359    1.88781    0.0261356  0.117682  -0.610937  -1.05488   
C  1.84338    2.05461   -1.26624   -0.207572   0.053487   0.395641  
C  3.03978    2.69999   -1.42059    1.44216    0.311148   0.434356  
C  3.77683    3.10089   -0.279484  -0.928384  -0.40766   -0.262749  
N  5.04972    3.70023   -0.417402   1.38399    0.286424  -0.709679  
O  5.8662     3.23152   -1.21803   -1.16234    0.276869   0.665382  
O  5.28063    4.67943    0.271009  -0.0616419 -0.230028   0.0756564 
C  3.23307    2.95418    1.00569    1.0148     0.810947  -0.476839  
C  2.01923    2.36915    1.12225   -1.55828   -0.548275   0.180471  
C -1.80165   -1.83447   -0.793531   0.186809  -0.115031  -0.117903  
C -2.961     -2.5605    -0.635907  -0.52614   -0.104483   0.99161   
H -6.44132   -3.59207    1.7028     0.242636   0.681624   0.141152  
H -5.81777   -1.95587    2.33204   -0.134859  -0.491748  -0.876899  
H -4.76246   -3.3628     2.10049    0.381244  -0.224123   0.92651   
H -6.16209   -2.91321   -1.51038   -0.101549  -0.231915  -0.0528615 
H -7.25719   -3.0047    -0.107284   0.302897   0.0410294 -0.00249091
H -6.54363   -1.4669    -0.661715  -0.544829   0.599144   0.0415327 
H -4.87091   -0.135469   0.671706  -0.68199    0.269565   0.560241  
H -2.85172    1.12036    0.435797   0.128842   0.0808967 -0.0918727 
H -0.128145   0.135194  -1.64954    0.33848   -0.0310402 -0.171805  
H -0.405026   1.24883    1.20407    0.302527  -0.183302  -0.479056  
H  1.33261    1.69399   -2.14367   -0.144489   0.0685109  0.0479733 
H  3.51339    2.90766   -2.38641   -0.376771  -0.263533   0.321024  
H  3.76798    3.35539    1.86505   -0.0689285 -0.235755  -0.249794  
H  1.52278    2.24967    2.0706     0.210631   0.0420279  0.334337  
H -0.930088  -2.37322   -1.1341     0.120506   0.22673   -0.234058  
H -2.96593   -3.61852   -0.797141  -0.0326477 -0.295521  -0.347722  
36
Energy=-233.124139087 Properties=species:S:1:pos:R:3:forces:R:3
C -6.49518   -1.43335     0.858365  -0.303591   0.023952   0.0866935
N -6.06697   -0.392411   -0.0627286 -1.31262   -0.800333  -0.610262 
C -6.86808    0.793314    0.0343288 -0.787827  -0.285339  -0.420887 
C -4.73345   -0.1991     -0.258636   2.61247    0.550458   0.500019 
C -3.9231     0.20205     0.828907  -0.803995  -0.0680188 -0.985561 
C -2.58107    0.286634    0.710519   1.15858    0.290021   0.133263 
C -1.93209    0.00172433 -0.492984   0.261129  -0.139376   0.0402287
C -0.494182   0.0410836  -0.659215   0.688924   0.494654   0.549735 
C  0.403153   0.378856    0.295753  -0.483883   0.213074   0.894856 
C  1.85899    0.497316    0.242011  -0.0959198 -0.337402  -1.75941  
C  2.4407     1.01338    -0.939344  -0.0705591 -0.129406   0.351835 
C  3.80113    1.01832    -1.08406    1.40141   -0.344916   0.279059 
C  4.61686    0.407099   -0.100663  -0.86856    0.560843  -0.121087 
N  6.01871    0.340768   -0.270582   1.21856    0.498375  -0.488742 
O  6.60249    1.21231    -0.924008  -0.914168  -0.763545   0.494086 
O  6.59665   -0.595419    0.254418  -0.103518   0.105864   0.033491 
C  4.05084   -0.093331    1.08174    1.24206    0.195002  -0.38327  
C  2.70751   -0.0270115   1.22425   -1.74834    0.288483   0.353925 
C -2.72189   -0.364431   -1.57682   -0.0983548 -0.212698  -0.202781 
C -4.09399   -0.424886   -1.47817   -0.474777  -0.551221   0.712468 
H -6.61718   -1.02283     1.87633    0.398789  -0.431301   0.0634664
H -5.96314   -2.42622     0.844513  -0.0735854  1.4627    -0.103006 
H -7.49141   -1.59987     0.486344  -0.729803  -0.656811   0.156428 
H -7.91235    0.474384   -0.0499113 -0.0776222  0.105389   0.259525 
H -6.73833    1.36505     0.952419   0.0930853  0.133192   0.236488 
H -6.71221    1.42772    -0.829932   0.410532   0.189968  -0.0752424
H -4.38565    0.512737    1.72716   -0.430264  -0.0594775  0.806493 
H -2.00208    0.583685    1.57402    0.0382401  0.015435  -0.023556 
H -0.17733   -0.200086   -1.65761    0.31348   -0.0779249 -0.182638 
H  0.0161792  0.606879    1.30403    0.1157    -0.264376  -0.465271 
H  1.8342     1.41922    -1.73197   -0.16872    0.0322319  0.0932659
H  4.33251    1.43641    -1.94607   -0.430691  -0.168975   0.271702 
H  4.69937   -0.47132     1.87049   -0.187325  -0.0256946 -0.307094 
H  2.20262   -0.361013    2.11511    0.183171  -0.216675   0.269974 
H -2.28329   -0.700762   -2.50439    0.219343   0.23369   -0.0558307
H -4.67845   -0.838402   -2.27368   -0.19135    0.140162  -0.402362 
36
Energy=-232.548934922 Properties=species:S:1:pos:R:3:forces:R:3
C -4.38994   0.314433  -4.81324    1.23757    0.598545   -0.0736977 
N -4.644    -0.111188  -3.44873   -3.48713    0.521211   -1.93055   
C -5.53216  -1.23564   -3.48301   -0.482171  -0.59549     1.32917   
C -3.69068  -0.0785687 -2.47706    2.12735   -0.442259    0.901106  
C -2.53462  -0.88216   -2.61164   -1.36833    0.306143    0.164361  
C -1.51049  -0.790625  -1.73702    0.635931  -0.175183    0.435336  
C -1.55126   0.085174  -0.649783   1.38873    0.16518    -1.16097   
C -0.250351  0.196317   0.0582119 -2.03038    0.346629    1.82315   
C -0.378273  0.312732   1.40035    0.869687  -0.731065   -0.946631  
C  0.794714  0.345072   2.27994   -0.233302  -0.262696    0.702066  
C  1.93122  -0.496223   2.24997   -0.682251   0.469198   -0.484036  
C  2.89274  -0.378647   3.21609    0.553727   0.472185    1.36373   
C  2.69482   0.507036   4.30351   -0.619615   0.105702   -0.656526  
N  3.64016   0.593944   5.35104    0.526586   0.0555262   1.21045   
O  3.28318   0.945289   6.48084    0.0210029 -0.232997   -1.37709   
O  4.79102   0.297322   5.07972   -0.0359912 -0.0470512   0.0182495 
C  1.57875   1.35694    4.33412    1.04108    0.00497914  0.80184   
C  0.676409  1.26199    3.33112   -0.744454  -0.0148736  -0.795953  
C -2.69583   0.858038  -0.491018   0.420279   0.140747    0.429352  
C -3.76021   0.752342  -1.35818    0.043433  -0.0664032  -1.07205   
H -4.38222   1.4187    -4.82734   -0.3347    -0.313345   -0.341224  
H -5.01203  -0.132423  -5.6393     0.377293   0.625099    1.32042   
H -3.37107   0.0103923 -4.98081    0.844063  -0.0355174  -0.908085  
H -6.21851  -1.16583   -2.6325    -0.308464   0.016953   -0.0301472 
H -6.1069   -1.31515   -4.40494    0.157874   0.13195     0.262331  
H -4.97792  -2.14922   -3.30443    0.185389  -0.726633   -0.241323  
H -2.50689  -1.61987   -3.36819    0.0759907 -0.404024   -0.85758   
H -0.641076 -1.41513   -1.88944    0.0960061  0.0410738   0.0796974 
H  0.717875  0.194328  -0.408567  -0.227885  -0.141904   -0.313855  
H -1.39896   0.29905    1.82034    0.898      0.214445    0.00432117
H  2.06752  -1.2269     1.47001   -0.126921   0.0160771  -0.139277  
H  3.82079  -0.960217   3.24275   -0.525977   0.101988   -0.180174  
H  1.49022   2.10017    5.12492   -0.0018565 -0.320329   -0.120198  
H -0.188456  1.90084    3.268     -0.0581132  0.210121    0.311279  
H -2.75333   1.63022    0.261511   0.13531   -0.0979058   0.222631  
H -4.57371   1.44594   -1.30733   -0.367754   0.0639243   0.249877  
36
Energy=-232.54791159 Properties=species:S:1:pos:R:3:forces:R:3
C -4.94479   -2.57165    3.33243    0.82777   -0.464687  -0.272843 
N -5.07809   -2.17684    1.93929   -2.00217   -0.888598   1.10299  
C -6.3444    -1.53886    1.71986   -1.02369   -0.0844095  0.435533 
C -4.02986   -1.65131    1.24715    2.11845    1.50093   -0.468909 
C -3.43405   -0.449796   1.69628   -0.84202   -0.944083  -0.539038 
C -2.31905    0.0408802  1.11473    0.945445   0.84061   -0.615189 
C -1.71321   -0.601874   0.0327899  0.195705  -0.260491  -0.150323 
C -0.443732  -0.184475  -0.538699   0.239956   1.25824   -0.23718  
C -0.0799871  1.1129    -0.664282   0.830039   1.20777    1.67799  
C  1.24867    1.73678   -0.996727  -1.55601   -0.810406  -1.57294  
C  1.38949    3.10171   -1.33944   -0.335507  -0.702559   0.566882 
C  2.49563    3.5221    -2.02606    1.49954   -0.226974  -0.842036 
C  3.44134    2.57408   -2.48756   -1.18839   -0.24814    0.767543 
N  4.55217    2.97704   -3.26355    1.23288    0.63967   -1.65782  
O  4.52576    2.8472    -4.49229   -0.307986  -0.0866955  1.5629   
O  5.50049    3.45622   -2.66592   -0.359911  -0.144744  -0.0460492
C  3.31889    1.22032   -2.1394     1.18163    0.795011  -0.507483 
C  2.24682    0.844414  -1.4055    -0.837039  -0.362541   0.938933 
C -2.30796   -1.76768   -0.435955   0.043714  -0.324516   0.0362631
C -3.46248   -2.26239    0.128313  -0.152715  -0.207197   1.02072  
H -5.77427   -3.26552    3.55644    0.255461   0.602416   0.135578 
H -4.78524   -1.80091    4.13838   -0.478338  -0.296308  -0.831226 
H -4.05646   -3.17804    3.29036    0.614701  -0.412921   0.555228 
H -6.87076   -1.55603    2.68006   -0.117823   0.42401   -0.141238 
H -6.30905   -0.51634    1.34596    0.149768   0.0357491 -0.0712295
H -6.95316   -2.15669    1.0707    -0.178501  -0.0128605 -0.600938 
H -3.91517    0.111057   2.45213   -0.279863   0.240979   0.853124 
H -1.89146    0.95519    1.50244    0.132659   0.0121511 -0.0320211
H  0.16735   -0.973061  -0.93877    0.0956783 -0.161619  -0.101415 
H -0.745233   1.8759    -0.224223   0.0391849 -0.461861  -0.430245 
H  0.646173   3.82967   -1.05951   -0.140795  -0.0575759  0.0795453
H  2.70193    4.56439   -2.2931    -0.390394  -0.401819   0.209564 
H  4.10454    0.519998  -2.4185    -0.297204   0.157999  -0.0563154
H  2.09959   -0.169386  -1.07287    0.282045  -0.193666  -0.210314 
H -1.83749   -2.37275   -1.19649    0.072429   0.230483  -0.221944 
H -3.83242   -3.22776   -0.148545  -0.268692  -0.191348  -0.336091 
36
Energy=-232.557853332 Properties=species:S:1:pos:R:3:forces:R:3
C  3.54442     -2.08442    2.08482   -0.455121  -0.162139    -1.14698   
N  2.32206     -1.80616    2.81793    2.04331   -1.6761       2.17368   
C  2.66325     -1.33614    4.12874   -0.754649   0.975719     0.520613  
C  1.20881     -1.29117    2.22674   -1.1976     1.56719     -1.45253   
C  1.26957     -0.0107986  1.629      0.0935247 -1.13941      0.851666  
C  0.22916      0.486169   0.927027  -0.835107   0.564651    -0.651214  
C -0.960408    -0.229577   0.774036   0.545073   0.220602     0.207271  
C -2.07072      0.399892   0.0769488 -0.76143    0.132716    -1.71737   
C -2.09207      0.699947  -1.24244    1.30436   -0.543802    -0.0165498 
C -3.14547      1.18626   -2.14049   -1.27211    0.804604     1.56618   
C -3.80093      2.38251   -1.76676    0.181684  -0.379919    -0.266431  
C -4.9082       2.79739   -2.4549    -1.26459   -0.0468389   -1.06041   
C -5.45933      1.97328   -3.46642    0.875001  -0.313819     0.407445  
N -6.64417      2.34589   -4.14159   -1.4189     0.00434826  -0.522     
O -7.48771      1.4901    -4.43039    1.25962    0.622625     0.367527  
O -6.78186      3.52909   -4.40073    0.026465  -0.0789331    0.130503  
C -4.80783      0.792884  -3.85514   -1.05538    0.734577    -0.482013  
C -3.67918      0.440737  -3.19834    1.79869   -0.404692     0.805365  
C -1.04175     -1.47662    1.383     -0.31839   -4.60522e-05 -0.15255   
C  0.000553835 -1.9821     2.1274     1.10477   -0.094795    -0.42087   
H  3.54959     -3.16402    1.85227    0.517585   0.264882     0.293438  
H  4.52722     -1.7174     2.49526   -1.24504   -0.492496     0.00602082
H  3.38252     -1.58165    1.14694    0.456266   0.203826    -0.92078   
H  1.89174     -0.637936   4.47019   -0.163175  -0.237708     0.261016  
H  2.79793     -2.11823    4.87493    0.0181748 -0.15688     -0.0989378 
H  3.55763     -0.729464   4.053      0.516432   0.124682     0.334098  
H  2.11786      0.596283   1.79987    0.873372   0.330313    -0.0554487 
H  0.327846     1.46381    0.47581   -0.161134   0.0623534   -0.0450071 
H -2.94547      0.52612    0.68869   -0.434263   0.0258884   -0.0256397 
H -1.16435      0.540134  -1.81877   -0.221813  -0.245755     0.414124  
H -3.4394       2.98934   -0.953206   0.162311  -0.0817024    0.041057  
H -5.44857      3.72984   -2.25802    0.355923  -0.38564      0.116352  
H -5.18955      0.220845  -4.69934    0.0187067  0.0863688    0.355357  
H -3.10618     -0.433146  -3.45931   -0.139195  -0.283479    -0.219689  
H -1.88653     -2.12877    1.21895   -0.272934   0.232782     0.0611853 
H -0.0199714   -2.9944     2.47419   -0.180432  -0.233964     0.341524  
36
Energy=-232.201546241 Properties=species:S:1:pos:R:3:forces:R:3
C  1.12595     3.71366  -3.78776   0.234127    0.562221     0.41642  
N -0.206814    3.13826  -3.68914   0.17832     1.46655     -1.52597  
C -0.734768    2.81894  -4.98382   0.0639135  -1.05971     -0.409676 
C -0.499542    2.28418  -2.66987   0.105296   -1.98894      1.55768  
C  0.228518    1.07818  -2.54407  -0.892968    0.963051    -0.53954  
C  0.0568949   0.26218  -1.48252  -0.0248143  -0.707328     0.594474 
C -0.858758    0.558958 -0.470458  1.57007     0.150844     0.642956 
C -0.745163   -0.32023   0.719317 -2.57614     0.434101     0.0636587
C -1.93733    -0.758755  1.18591  -0.185888   -1.8989      -0.812767 
C -2.11664    -1.90126   2.14537  -0.692446    1.63113      0.428984 
C -3.14822    -2.86802   2.18461   0.610322    0.735128    -0.593487 
C -3.36376    -3.58974   3.32671   0.113006   -0.218079     1.64463  
C -2.6278     -3.29033   4.49923  -0.0296315   0.321625    -1.13581  
N -2.88947    -3.97276   5.70931  -0.98615    -0.764484     1.25749  
O -4.04443    -4.03012   6.14533   1.12465     0.173019    -0.851322 
O -1.94024    -4.49179   6.27113  -0.0700628   0.287702    -0.122143 
C -1.59193    -2.34441   4.46627  -0.118336   -1.19377      0.946129 
C -1.36044    -1.69153   3.30463   0.488401    0.218617    -0.935566 
C -1.6014      1.72704  -0.599408 -0.130986   -0.239452     0.499282 
C -1.45828     2.55256  -1.69215   0.890058    0.254203    -0.462637 
H  1.35267     3.89604  -4.85312   0.413558   -0.310557     0.702238 
H  1.99047     3.26168  -3.2244   -1.00621    -0.102327    -0.650471 
H  0.935415    4.68154  -3.35706   0.710378    0.905254     0.355172 
H -0.782993    1.72927  -5.08182  -0.432673   -0.25751     -0.190972 
H -1.71033     3.24547  -5.21394  -0.0163079   0.115144     0.245682 
H -0.00638623  3.12174  -5.72644  -0.310806    0.237275    -0.401302 
H  0.862789    0.776135 -3.33389   0.750458   -0.0237491   -0.57489  
H  0.64692    -0.641927 -1.42277  -0.00984374 -0.0628476    0.131202 
H  0.17415    -0.588565  1.20738   0.224426    0.000378042 -0.503258 
H -2.84503    -0.456176  0.63555   0.496185   -0.244997     0.393032 
H -3.76753    -3.06236   1.32467   0.0581419   0.0731015   -0.16319  
H -4.11149    -4.38406   3.42765   0.221888    0.458281    -0.304451 
H -0.971305   -2.19547   5.34844  -0.295349    0.0501236   -0.172056 
H -0.563991   -0.975243  3.19183   0.0568197   0.126973     0.438512 
H -2.24789     2.07306   0.193182 -0.116519   -0.254273     0.115647 
H -1.93135     3.51233  -1.71398  -0.414884    0.162206    -0.0836868
36
Energy=-232.486503353 Properties=species:S:1:pos:R:3:forces:R:3
C -1.00107      5.68364  -0.0202818 -0.153558    0.341795    0.119907   
N -1.471        4.81853   1.05032    1.50056     1.05011     0.952417   
C -2.54459      5.38126   1.8176    -0.585095    0.423976   -0.706854   
C -1.51787      3.47501   0.834001  -0.675242   -2.32447    -1.01397    
C -2.36711      2.9636   -0.174756   0.472516    0.675895    1.03083    
C -2.35472      1.65501  -0.50584   -0.370651   -0.47499    -0.0989278  
C -1.51942      0.74276   0.142888  -1.01071    -0.271812   -1.59316    
C -1.67122     -0.612777 -0.438681   2.06139    -0.200432    1.63134    
C -0.61766     -1.44489  -0.268808  -0.00565816 -1.32084     1.89191    
C -0.679178    -2.94761  -0.269399   1.0984      1.19347    -1.48347    
C  0.155065    -3.85307   0.426664  -0.369595    0.842334   -0.059499   
C  0.22818     -5.15921   0.0261901 -0.239033   -1.08105    -0.889863   
C -0.444469    -5.57494  -1.14888   -0.382596    0.666929    0.306735   
N -0.32794     -6.90242  -1.62087   -0.0798388  -0.86491    -0.66484    
O -0.971357    -7.2689   -2.61034    0.51222     0.66241     0.987695   
O  0.43324     -7.63601  -1.0138    -0.0176721  -0.126616   -0.0233528  
C -1.28682     -4.68862  -1.83718   -0.138171   -1.19629    -0.0420736  
C -1.38829     -3.41969  -1.38026   -0.512614    0.714683    0.414475   
C -0.702276     1.22958   1.15672    0.32746    -0.644803   -0.180867   
C -0.727272     2.55611   1.52516    0.0310409   0.690578   -0.755477   
H -1.85063      6.04254  -0.627825   0.344059   -0.284227   -0.414002   
H -0.122354     5.35352  -0.643113  -1.24594    -0.229911    0.780586   
H -0.678838     6.52832   0.563915   0.522495    0.839831   -0.178413   
H -3.47722      5.2078    1.27042   -0.552564   -0.135676    0.193478   
H -2.65118      5.0145    2.83776    0.348654   -0.189313   -0.189519   
H -2.42971      6.45853   1.81448    0.162085    0.255015    0.397215   
H -3.07639      3.60602  -0.623713  -0.333926    0.692766   -0.559857   
H -3.01159      1.31327  -1.29378    0.00194118 -0.097313    0.000677474
H -2.59565     -0.966733 -0.857616  -0.154736    0.374028    0.111805   
H  0.301021    -1.02354   0.17488   -0.538992   -0.327662   -0.236972   
H  0.731244    -3.54065   1.28178   -0.0280857   0.173789    0.0633195  
H  0.815207    -5.93253   0.533741  -0.151012    0.545532   -0.103481   
H -1.8728      -5.04935  -2.68103    0.328628    0.0883032   0.136209   
H -2.03761     -2.69068  -1.83527   -0.0352111  -0.208184   -0.418752   
H  0.0429098    0.605647  1.62712   -0.183884   -0.247742    0.135062   
H -0.000128595  2.94445   2.20772    0.0533346  -0.00520061  0.459685   
36
Energy=-233.014594018 Properties=species:S:1:pos:R:3:forces:R:3
C -4.36085  -1.79389  -4.20698  -0.139632   0.298063   0.516039  
N -3.03413  -1.22337  -4.35491  -0.33794   -1.96486   -2.01181   
C -2.91289  -0.427726 -5.54181   0.0304715  0.867084   0.151508  
C -2.3108   -0.84049  -3.26668   0.584717   1.00052    2.07333   
C -2.77818   0.22486  -2.46237   0.423706  -0.826637  -1.07004   
C -2.16025   0.557065 -1.30911   0.367      0.436614   1.08374   
C -1.02213  -0.120441 -0.865915 -0.225736   0.192169  -0.0838465 
C -0.338713  0.298845  0.342946 -0.128219  -0.0767678  0.951666  
C -0.915449  0.528903  1.54532  -0.657635   0.212144  -0.348685  
C -0.268293  0.880835  2.80344   1.11448   -0.190394  -0.683317  
C  1.06278   1.3589    2.80662  -0.3617    -0.04114    0.0573924 
C  1.69734   1.60254   3.99393   0.298226  -0.243207   1.32177   
C  1.06011   1.27135   5.21472  -0.0852398  0.197865  -0.893563  
N  1.73086   1.44684   6.44669   1.04264    0.340195   0.635934  
O  2.94879   1.65621   6.45918  -1.17      -0.206485  -0.325333  
O  1.05595   1.38835   7.46018   0.0908024 -0.0454941 -0.01887   
C -0.265577  0.811609  5.22283   0.680075   0.445555   0.901286  
C -0.889108  0.640444  4.03491  -0.881788  -0.0469048 -1.36502   
C -0.536619 -1.14979  -1.66421   0.239404  -0.12517    0.0666142 
C -1.1392   -1.47872  -2.85784  -1.05237   -0.250437   0.00680259
H -4.60907  -1.91067  -3.13721   0.231425  -0.436394  -0.489571  
H -4.59134  -2.71334  -4.8157    0.688016   0.678395   0.723016  
H -4.99323  -1.00288  -4.57166  -1.18951    0.113093  -0.14918   
H -2.55786   0.569851 -5.26232   0.366731   0.0639429 -0.144489  
H -2.26498  -0.837656 -6.31562   0.0325896 -0.178766   0.0599977 
H -3.90777  -0.256506 -5.93499  -0.158841  -0.0535271 -0.552376  
H -3.581     0.817739 -2.81067  -0.867083   0.261041  -0.212741  
H -2.56309   1.36964  -0.720422  0.125271   0.0594763  0.105582  
H  0.727761  0.352388  0.220009  0.329388  -0.0784281  0.202646  
H -2.01456   0.449961  1.60929   0.570694  -0.119179  -0.041054  
H  1.59185   1.55071   1.88787  -0.132849   0.0751464 -0.0783301 
H  2.70946   2.01194   4.08466  -0.419636  -0.226255  -0.260918  
H -0.774543  0.65441   6.17248   0.228762  -0.0934911 -0.272742  
H -1.91512   0.321329  3.96026  -0.183843  -0.151878   0.315037  
H  0.272173 -1.7843   -1.33386   0.230234   0.243554   0.114351  
H -0.84181  -2.35647  -3.39314   0.31738   -0.129448  -0.284817  
36
Energy=-233.118216266 Properties=species:S:1:pos:R:3:forces:R:3
C -6.03356   -2.81227   -1.3558     0.449826  -0.588143 -0.223847 
N -5.5293    -2.26578   -0.115425   0.656606   0.339053 -1.0328   
C -6.36916   -2.25248    1.04049   -0.54923    1.1172   -0.343219 
C -4.25237   -1.68721   -0.0577571 -0.601312   0.448985 -0.373723 
C -4.09665   -0.315618   0.266782  -0.343166  -0.942123  1.46647  
C -2.85229    0.244812   0.300651   0.872914  -0.456473  0.20322  
C -1.69139   -0.511343  -0.0297737 -0.337832   0.202564 -0.129805 
C -0.367354   0.0318069 -0.0693287  0.0396658  0.369463  0.103258 
C  0.0186638  1.32517   -0.133085  -0.823505  -0.939576  0.133757 
C  1.37136    1.71677   -0.0270654  1.559      0.45851  -0.449605 
C  2.41497    0.919202   0.476434  -0.301183   0.890953 -0.0534321
C  3.68011    1.4453     0.588425  -0.067952  -0.65488  -0.058707 
C  3.93597    2.7402     0.190959  -0.0913051  0.492657 -0.422697 
N  5.24701    3.23326    0.398156  -0.285872   0.356959 -0.283852 
O  6.05645    2.50938    0.917588   0.684343  -0.546665  0.42604  
O  5.47989    4.36441    0.0377732  0.18857    0.669503 -0.184588 
C  2.95637    3.55793   -0.410431   0.904903  -0.307603  0.751002 
C  1.72582    2.99254   -0.514876  -0.892909  -0.012877  0.30279  
C -1.84314   -1.85802   -0.342822  -0.693204  -1.06887  -0.434856 
C -3.12303   -2.41937   -0.395288   0.400123   0.265987 -0.90218  
H -5.40335   -2.47316   -2.20356   -0.285711  -0.296118  0.547465 
H -7.01597   -2.40213   -1.48259   -0.705644   0.295034 -0.296137 
H -6.1755    -3.93614   -1.43315    0.527459   0.899249  0.439679 
H -7.46924   -2.09323    0.877135   1.0159     0.10957  -0.22046  
H -6.2246    -3.17939    1.48518   -0.266347  -2.06252   1.18959  
H -5.97227   -1.53608    1.74919   -0.210708   0.417095  0.0722247
H -4.94287    0.14579    0.781685   0.239849   0.310062 -0.679649 
H -2.69843    1.22302    0.721468  -0.0996911  0.275191 -0.27511  
H  0.421303  -0.689907  -0.113851   0.217698  -0.46203   0.177445 
H -0.726378   2.07474   -0.305032  -0.157757   0.395904  0.113102 
H  2.20413   -0.0305169  0.87808   -0.12188   -0.924374  0.244949 
H  4.50584    0.842521   0.952525  -0.178721   0.136306  0.0979016
H  3.21598    4.58796   -0.653834  -0.220593  -0.441398 -0.132807 
H  0.884869   3.53063   -0.881974  -0.272856   0.673012 -0.463069 
H -1.00328   -2.54213   -0.583134  -0.467963   0.839601  0.199949 
H -3.28758   -3.37292   -0.878736   0.218482  -0.259207  0.491711 
36
Energy=-232.212550687 Properties=species:S:1:pos:R:3:forces:R:3
C -6.13047  -1.3656    -2.23062   0.192009  -0.30912    -0.281315 
N -5.79615  -1.42713   -0.824484  1.73952   -0.45933    -0.757672 
C -6.76516  -1.79278    0.162459 -0.313351  -0.528471   -0.532765 
C -4.50415  -1.08306   -0.399071 -0.051481   0.77258    -0.11852  
C -4.29829   0.035545   0.4478   -0.725582  -1.64032     0.848961 
C -3.036     0.37607    0.840636  1.36451   -0.709416    0.300243 
C -1.89802  -0.34603    0.37998  -0.526142   0.0985732  -2.05721  
C -0.515531  0.109243   0.460332  0.635303   0.177919    1.28756  
C  0.485054  0.499813  -0.359515 -2.61968   -0.649371    0.409055 
C  1.71668   0.987005   0.133345  2.07832   -0.00128164  0.785708 
C  1.92474   1.6792     1.34013   0.0745896 -0.26041    -1.07352  
C  3.18848   2.10916    1.66874  -0.0779566 -0.114417    0.494528 
C  4.25434   1.84769    0.834585  0.141866  -0.545512   -0.655526 
N  5.51602   2.37792    1.19788   0.204362  -0.0489492   0.383901 
O  6.25285   2.76921    0.330143  0.388112   0.101506   -0.725137 
O  5.78034   2.40811    2.37807   0.0697827  0.0971359   0.558211 
C  4.12858   1.07636   -0.339806  0.438954   1.14477     0.746894 
C  2.86591   0.65982   -0.617266 -0.904557   0.14187    -0.544006 
C -2.09988  -1.44655   -0.446258 -0.756953  -0.574904   -0.946166 
C -3.39432  -1.77637   -0.860582  0.327464   0.434698   -0.39351  
H -6.61243  -0.399285  -2.48518   0.3294    -0.226992    0.0296983
H -6.84942  -2.14773   -2.37485  -0.641926  -0.416155   -0.444142 
H -5.31386  -1.57761   -2.9905   -0.521443   0.442569    1.28927  
H -6.52896  -2.59114    0.916816  0.250044   0.42522    -1.02344  
H -6.94081  -0.899013   0.660581 -0.741726   1.54994     1.76703  
H -7.68925  -2.00992   -0.359012 -0.19177   -0.494351    0.0118491
H -5.17762   0.377161   0.999337  0.414971   0.494162   -0.457244 
H -2.87678   1.09762    1.62273   0.0160081  0.469962   -0.19298  
H -0.248529 -0.0200697  1.48835   0.600398   0.616941    0.919391 
H  0.333247  0.441111  -1.41782   0.0111483  0.185608   -0.445377 
H  1.10157   1.97252    1.92672  -0.766361   0.12947     0.609784 
H  3.3776    2.62497    2.60465  -0.0710202  0.063368   -0.209898 
H  5.00373   0.952108  -0.977213 -0.404744  -0.203873    0.214438 
H  2.6266    0.134311  -1.51062   0.302212  -0.500483   -0.633094 
H -1.28675  -2.0944    -0.833846 -0.401486   0.813326    0.42862  
H -3.55237  -2.45049   -1.69161   0.137216  -0.476271    0.406371 
36
Energy=-232.037355171 Properties=species:S:1:pos:R:3:forces:R:3
C -5.77263   1.10856    3.36254  -0.692546  -0.287523  -0.335896  
N -4.52249   0.412662   3.57619  -0.600961  -0.330998   0.376088  
C -4.22456  -0.0438235  4.89809  -0.619489   0.685318   0.31412   
C -3.60057   0.209796   2.53815  -0.201799   0.740035   0.0457307 
C -2.30766   0.78903    2.59917  -0.219475  -1.41531    1.15635   
C -1.42356   0.604006   1.57555   0.0732443 -0.800977  -0.720254  
C -1.78529  -0.129313   0.409351 -0.147253   0.710225   0.249679  
C -0.92365  -0.291765  -0.722532  0.923813   0.165726  -0.7111    
C  0.123753  0.46277   -1.12189   1.33914    1.56492    1.89715   
C  1.2456    0.234275  -2.02272  -1.13841   -1.88002   -1.56382   
C  2.59804   0.595074  -2.16241  -1.59478    0.18743    0.253423  
C  3.29197   0.21179   -3.28555   0.241606  -0.0047292  0.1094    
C  2.67754  -0.540721  -4.26351  -0.597567  -0.540891   0.00759814
N  3.43046  -0.848455  -5.42255   0.215784   0.195638  -0.279574  
O  3.41829  -1.97771   -5.83924  -0.252205  -0.78137   -0.221623  
O  4.05295   0.0561417 -5.93032   0.350984   0.435472  -0.103625  
C  1.35508  -1.01546   -4.13821   1.13247    0.282652  -0.630776  
C  0.71294  -0.62561   -3.00662   0.0415164  0.0140164 -0.489316  
C -3.05139  -0.7022     0.351489 -1.20436   -0.143227   0.286155  
C -3.95819  -0.490783   1.39505  -0.0699206  0.630634  -0.772571  
H -6.42502   0.48737    2.71494  -0.114826   0.35191    0.361875  
H -5.5177    2.00064    2.82532  -0.105523   0.707494  -0.545322  
H -6.37837   1.46846    4.25292   1.18038   -0.987472  -0.643695  
H -4.90979  -0.785486   5.39066   0.192348   0.704854  -0.762948  
H -3.27543  -0.458028   4.8248    1.7473    -1.20286    0.163644  
H -4.09892   0.839153   5.51258  -0.344414   0.207274   0.827358  
H -1.97089   1.08597    3.59542  -0.0379396  0.524519  -0.541089  
H -0.387815  0.874099   1.68479   0.0424182  0.39155   -0.0821936 
H -1.18516  -1.10177   -1.37087  -0.202984  -0.784293   0.203943  
H  0.296495  1.39978   -0.633337 -0.138071   0.493261   1.00064   
H  3.03993   1.25579   -1.47255   0.498618   0.478452   0.797331  
H  4.34197   0.458669  -3.40513  -0.222758   0.13689    0.0116854 
H  0.917103 -1.56252   -4.97277   0.06768    0.0450921  0.464588  
H -0.31029  -0.855408  -2.82858  -0.29987   -0.48084   -0.668074  
H -3.42064  -1.31766   -0.494669  0.592425   0.581269   0.498742  
H -5.01109  -0.699569   1.26148   0.165419  -0.594114   0.0463644 
36
Energy=-232.328696332 Properties=species:S:1:pos:R:3:forces:R:3
C -6.89585   -0.961134    -0.73395   -0.194224   -0.773883    0.122341 
N -6.09935   -0.0710863    0.0821125 -0.240093    0.208432   -0.446426 
C -6.77609    0.894146     0.889595   0.0309535   1.01386    -0.872909 
C -4.69707   -0.0826782    0.036469  -0.400698    0.202964   -0.825391 
C -3.98085    1.05993     -0.402092  -0.665659    0.150918    1.621    
C -2.61731    1.0337      -0.46325    0.974227   -0.657377    0.784037 
C -1.88483   -0.143153    -0.135954  -0.64828    -0.115558   -0.063176 
C -0.460151  -0.332176    -0.137821   1.35108     1.39716    -0.696954 
C  0.470882   0.646805    -0.112533  -2.02958    -0.112844    1.32447  
C  1.87145    0.47305      0.127091   2.2313     -1.23478    -0.771846 
C  2.65221    0.334275     1.28894   -0.835741    0.540917   -1.16719  
C  4.00767    0.133571     1.17787    0.0819141  -0.276346    0.279279 
C  4.60163    0.0462406   -0.0630176 -0.364436   -0.125992   -0.796054 
N  6.01014   -0.0919955   -0.107005   0.291929   -0.31323     0.217477 
O  6.6156     0.419017    -1.01326    0.194028    0.312969   -0.69886  
O  6.52841   -0.724018     0.78494    0.240971   -0.206394    0.439424 
C  3.8617     0.0805073   -1.26356    1.23654     0.396064    0.834358 
C  2.5253     0.264885    -1.10593   -0.458335    0.472807    0.0400199
C -2.58659   -1.26231      0.299467  -1.22883    -0.743398   -0.128468 
C -3.9843    -1.23393      0.339709   0.282564   -0.354515   -0.792458 
H -6.63216   -2.01016     -0.487204  -0.39659     0.301733   -0.162459 
H -6.60007   -0.76981     -1.74653    0.110829   -0.179642   -0.953734 
H -8.02678   -0.860151    -0.737406   1.47772     0.248361    0.722156 
H -7.71267    1.35165      0.470391   0.963537   -0.400978   -0.0372583
H -7.00992    0.389901     1.76644   -1.04589    -0.774567    2.04133  
H -6.06741    1.65791      1.18533   -0.0215502   0.473451   -0.159731 
H -4.5309     2.00345     -0.365788   0.296793   -0.238175   -0.706286 
H -2.05368    1.93804     -0.612025  -0.00858603  0.104856   -0.443026 
H -0.0892195 -1.31996     -0.315358  -0.0662694  -0.583648    0.583975 
H  0.14451    1.66588     -0.150803  -0.203593    0.530921    0.249395 
H  2.22275    0.504947     2.23455   -0.482889   -0.034393    0.901843 
H  4.62708    0.000947624  2.05906   -0.0988135   0.172864   -0.115086 
H  4.4026     0.0562938   -2.20931   -0.367733   -0.149026    0.267133 
H  1.86841    0.382301    -1.93431   -0.0969532  -0.17262    -0.834665 
H -2.11177   -2.21634      0.608513  -0.0828159   0.922011   -0.362889 
H -4.55234   -2.1508       0.421636   0.173176   -0.00291968  0.606641 
36
Energy=-231.759884327 Properties=species:S:1:pos:R:3:forces:R:3
C -3.69813   4.55337   2.12862   -0.0661774  0.102736   0.31287   
N -2.83732   4.53512   0.965604   0.375187  -2.30179   -0.863624  
C -2.55765   5.71708   0.210126   0.257605  -0.049108  -0.0365866 
C -2.31798   3.32186   0.489258  -0.727909  -0.30591   -0.0989217 
C -2.6894    2.83106  -0.788248   1.33212    1.36363   -0.0178801 
C -2.19581   1.63961  -1.236      1.32742   -1.12614    0.0596281 
C -1.33957   0.841854 -0.42417    0.274439  -0.613964   2.21821   
C -0.959613 -0.577854 -0.51971    0.675286  -0.0282436 -2.17333   
C -0.38547  -1.532     0.245683  -2.00506    2.00403    1.11156   
C -0.213009 -2.92205  -0.0735261  0.740289  -1.35215   -1.99824   
C -0.946437 -4.10025   0.156026   0.896786   1.22457    0.214343  
C -0.483584 -5.2969   -0.337618  -0.381551  -0.0345838  0.0252761 
C  0.681362 -5.34556  -1.07298    0.30169    0.471665  -0.365304  
N  1.1293   -6.62197  -1.4913     0.390134   0.124093  -0.332436  
O  0.479885 -7.58725  -1.18226   -0.42324   -0.691826   0.213721  
O  2.14864  -6.6689   -2.14118    0.488476  -0.0669313 -0.299314  
C  1.4101   -4.18841  -1.41924   -0.0939058 -1.38539    0.359944  
C  0.908473 -3.02765  -0.923421   0.0757581  0.297272   0.406815  
C -0.970675  1.32543   0.826688  -0.409782   1.46183    1.32915   
C -1.4969    2.53699   1.28625   -0.349718  -0.692898   0.336647  
H -4.51508   5.29392   2.00602    0.308043  -0.440175  -0.0947077 
H -3.05835   4.88732   2.92143    0.0994201  0.474506   1.11818   
H -4.1425    3.57852   2.50469    0.62833    0.874417  -1.21163   
H -2.1206    5.62094  -0.820397  -0.272991  -0.437367   1.27313   
H -3.49286   6.16235   0.140007  -1.88853    1.49981   -0.770497  
H -1.97069   6.39146   0.821451   0.74104    0.248731   0.00967039
H -3.09599   3.57419  -1.47858   -0.417945  -0.637504   0.184512  
H -2.31503   1.3436   -2.26353   -0.436752  -0.236558  -0.108198  
H -0.990093 -0.782104 -1.56956   -0.611096  -1.10894   -0.769222  
H -0.137672 -1.29527   1.26011   -0.13004    0.088973   0.713469  
H -1.7763   -4.08535   0.803209  -0.932623   0.082799   0.445934  
H -1.04352  -6.21521  -0.192952   0.142277   0.153511   0.123243  
H  2.34879  -4.30678  -1.96003   -0.423836   0.222756   0.0598682 
H  1.40554  -2.0959   -1.05098    0.579122   0.393986  -0.4922    
H -0.285029  0.799404  1.52261   -0.627753   0.245278  -0.798805  
H -1.43584   2.80306   2.33292    0.565484   0.174886  -0.0852843 
36
Energy=-231.757292996 Properties=species:S:1:pos:R:3:forces:R:3
C -1.24507   -3.38715   -4.46967    -0.29445     0.452315    -0.385509 
N -0.0809885 -2.81076   -3.83388    -0.259496    0.938185     1.08906  
C  1.23618   -3.05463   -4.33426     0.189371    0.19929      0.450011 
C -0.203361  -2.03847   -2.66889    -0.348394   -0.586079     0.224192 
C  0.404796  -2.45846   -1.45868     1.14202     0.783309    -1.28678  
C  0.263825  -1.71197   -0.324417   -0.307323    1.59364      0.683105 
C -0.526849  -0.527352  -0.312208   -1.72208     1.14378     -0.893485 
C -1.10729    0.283921   0.774777    1.97856    -0.106984     1.23313  
C -1.81804    1.4266     0.897109   -0.112777   -2.43113     -1.95686  
C -2.2892     1.98374    2.12598     0.473408    0.821072     2.53832  
C -3.35908    1.66232    2.98085     0.987688    0.492734    -1.2035   
C -3.53562    2.37056    4.1458     -0.120651   -0.000295979  0.3596   
C -2.65964    3.37744    4.49084     0.743915   -0.0380836   -0.670815 
N -2.94314    4.11151    5.66799     0.201573    0.300408     0.979178 
O -3.75254    5.00076    5.61222    -0.43418     0.339322    -0.258198 
O -2.35032    3.79486    6.67393     0.254246   -0.141112     0.200751 
C -1.51427    3.68312    3.7262     -1.26545     0.350457     1.07024  
C -1.3715     2.94882    2.59252    -0.249527   -0.118977    -0.83054  
C -1.11902   -0.112135  -1.50028    -0.307917   -0.662186    -2.01722  
C -0.986717  -0.893272  -2.65281    -0.762965   -0.0231524    0.422542 
H -2.16371   -3.02019   -3.96737     0.621564   -0.132753    -0.359371 
H -1.17663   -4.44554   -4.31298    -0.238638   -0.941964     0.0831093
H -1.36973   -3.26685   -5.59182     0.44345     0.455623     1.09736  
H  2.05203   -3.30173   -3.60244    -0.978391    0.428936    -0.407162 
H  1.09226   -3.86582   -4.96598     0.300842   -1.88258     -1.23671  
H  1.52957   -2.24032   -4.9853      0.51776     0.571867     0.0368028
H  1.21479   -3.18414   -1.56543    -0.635428   -0.14487      0.475327 
H  0.863788  -1.9115     0.546142   -0.168542   -0.350808     0.301321 
H -0.599939  -0.0430628  1.65824    -0.422338   -0.326149     1.24937  
H -2.16771    1.91058    0.00828611 -0.333332    0.287316    -0.378692 
H -4.08852    0.969078   2.67251    -0.557007   -0.829784    -0.210924 
H -4.33994    2.12602    4.83211    -0.00688025  0.0721921   -0.241295 
H -0.893474   4.52488    4.03223     0.00738729 -0.472603    -0.206381 
H -0.591011   3.13255    1.89354     0.774403    0.343247    -0.100229 
H -1.72659    0.810182  -1.6066      0.550927   -0.857762     0.335692 
H -1.63635   -0.735849  -3.50324     0.338646    0.47358     -0.185454 
36
Energy=-231.488415499 Properties=species:S:1:pos:R:3:forces:R:3
C -6.70322  -0.43719   1.51017    0.0222445   0.0590958  0.788229   
N -6.06123   0.308371  0.449741  -0.610475    0.494045   0.804511   
C -6.87352   1.17733  -0.343275  -0.782333   -0.672113  -0.0110654  
C -4.6935    0.167216  0.170449  -0.296487   -0.690575   0.000188495
C -4.26219  -0.337035 -1.08277   -0.712952    1.74546    0.122119   
C -2.93017  -0.490791 -1.33922    1.83069     0.447719   0.475412   
C -1.94789  -0.195971 -0.350877  -0.11145     0.855245   1.48338    
C -0.494772 -0.367988 -0.206199   1.64647    -0.0928928 -2.56194    
C  0.50263   0.542301 -0.156921  -1.55461     1.34674   -1.04216    
C  1.95376   0.516657 -0.276079   1.22709    -2.20152    0.561396   
C  2.84673   0.885433 -1.29851   -1.24093    -0.522585   0.881931   
C  4.13482   0.40535  -1.28279    0.411096    0.390812   0.119397   
C  4.56176  -0.416259 -0.26157   -0.703098   -0.0246861  0.726976   
N  5.87806  -0.931229 -0.345718   0.95962    -0.0626738  0.17083    
O  6.03245  -2.06481  -0.720111  -0.161514   -0.59009   -0.140192   
O  6.78198  -0.189358 -0.0356009  0.155738    0.309102   0.0533277  
C  3.7457   -0.744009  0.841419   1.268      -0.153333  -1.02244    
C  2.48704  -0.235929  0.791828  -0.61331     0.0148177 -0.138202   
C -2.37021   0.303794  0.8765    -1.57779     0.350652   0.979645   
C -3.73734   0.438984  1.13858    0.177635   -0.78735    0.358156   
H -6.19781  -0.207023  2.47062   -0.468691   -0.156058  -0.161372   
H -6.53536  -1.47113   1.28172    0.0745099  -0.957693   0.164966   
H -7.82561  -0.350695  1.6584     1.44169     0.594398  -0.599969   
H -7.63123   1.82919   0.169735   0.76323    -0.883362  -0.0284614  
H -6.20051   1.78018  -0.854581   1.07989     1.59344   -0.978651   
H -7.3383    0.565332 -1.10647   -0.96794    -0.0365781 -0.357352   
H -4.99444  -0.277969 -1.89174    0.329421   -0.658631   0.192291   
H -2.57935  -0.691824 -2.3363     0.00149665 -0.424858  -0.124725   
H -0.203325 -1.36037  -0.480192   0.392882   -0.784378   0.143378   
H  0.246921  1.58039  -0.0978021 -0.871366    0.712016   0.114438   
H  2.49755   1.42391  -2.13269   -0.323257    0.614809  -0.739576   
H  4.84821   0.693983 -2.04797   -0.2283     -0.109641  -0.00860961 
H  4.13204  -1.43916   1.58648   -0.296083    0.401085  -0.0836297  
H  1.75264  -0.470289  1.52479   -0.0985303  -0.335776   0.7613     
H -1.68722   0.594532  1.70119   -0.342405   -0.371869  -0.862889   
H -4.09409   0.573832  2.1508     0.179826    0.58723   -0.0406384  
36
Energy=-232.035700162 Properties=species:S:1:pos:R:3:forces:R:3
C -3.78312    4.76057  -2.07661    -0.568436   -0.427589    -0.0248326
N -3.01149    4.50558  -0.880326   -0.978791   -0.766035    -0.366508 
C -2.68747    5.58864  -0.00494543 -0.209232    0.639963    -0.937005 
C -2.56157    3.20813  -0.592528    0.276215    0.158384    -0.471373 
C -1.17371    2.92506  -0.525067   -0.612307    0.928789     1.43902  
C -0.743857   1.65573  -0.264894   -0.471638   -0.794158     0.577252 
C -1.66515    0.581971 -0.100856    0.226422    0.287151    -0.380988 
C -1.28877   -0.780008  0.130107    0.919054   -0.78549     -0.0478402
C -0.0661051 -1.3435    0.0141707   2.55901     1.22581     -0.201145 
C  0.550364  -2.59341   0.452638   -2.47532    -1.25267      0.47434  
C  1.82496   -3.17154   0.593806   -1.21727     0.908406    -0.684677 
C  1.93612   -4.50561   0.90654     0.188108   -0.0309128    0.430936 
C  0.808287  -5.27339   1.1033     -0.732919    0.388179     0.0685777
N  0.993682  -6.65483   1.35273     0.151498   -0.563837     0.466182 
O  0.585745  -7.44879   0.545136   -0.421113   -0.273211    -0.522386 
O  1.5627    -6.95859   2.37623     0.317561   -0.000475101  0.332975 
C -0.494128  -4.73241   1.07137     0.942413   -1.07        -0.239321 
C -0.555734  -3.40854   0.77404    -0.00901699 -0.528139    -0.0319288
C -3.02657    0.860191 -0.16152    -1.04053     0.675581    -0.418154 
C -3.45833    2.15907  -0.448766    0.052013   -0.63248     -0.79117  
H -3.4719     4.07308  -2.88985    -0.251315    0.269831     0.516734 
H -3.54189    5.76226  -2.37297     0.17227     0.614611    -0.360854 
H -4.91581    4.74513  -1.99903     0.978657   -0.306627     0.28977  
H -3.51552    6.22918   0.402828    0.379659   -0.74167     -0.694078 
H -2.18185    5.14629   0.786548    0.745877   -0.625195     1.84187  
H -1.94325    6.18974  -0.512732    0.0654614   0.939345    -0.143525 
H -0.523552   3.78936  -0.368881    0.097799   -0.428056    -0.613852 
H  0.286989   1.4596   -0.0271209   0.199597   -0.0136903   -0.341532 
H -2.08928   -1.45253   0.357527   -0.71198     0.336968     0.412751 
H  0.726411  -0.765175 -0.414742    0.283944    1.10152     -0.191423 
H  2.68413   -2.61821   0.342038    0.864582    0.595916    -0.096822 
H  2.90814   -4.96855   1.04301    -0.115657    0.125861    -0.176423 
H -1.34143   -5.40806   1.18615     0.189168    0.41883      0.080271 
H -1.48096   -2.89928   0.647067   -0.543674   -0.687034     0.332102 
H -3.82584    0.104466 -0.0160227   0.892466    0.360673    -0.110613 
H -4.47925    2.34612  -0.753356   -0.142578   -0.0485379    0.583674 
36
Energy=-231.921076123 Properties=species:S:1:pos:R:3:forces:R:3
C -4.71148  -1.92148   -4.21112   -0.365525   -0.823009    0.291237  
N -4.68232  -0.742331  -3.37367   -0.739007   -0.126217   -0.00969783
C -5.66062   0.278974  -3.58746   -0.348816   -0.568361   -0.53688   
C -3.71155  -0.568091  -2.37574    0.316904   -0.184665   -0.621732  
C -2.78649   0.504128  -2.44962   -1.616       0.498635    0.499932  
C -1.83183   0.654803  -1.48547   -0.0662675  -0.235207    1.08826   
C -1.70926  -0.275825  -0.41424    0.0107931   0.00932975 -0.330912  
C -0.733688 -0.217764   0.63348    1.16545     0.676985    0.15616   
C  0.252741  0.69328    0.784549   0.361548    2.54777    -1.13578   
C  1.15517   1.07488    1.86764   -0.410926   -2.35699     1.38452   
C  1.9976    2.13785    2.24067   -0.741749   -1.07396    -0.964231  
C  2.8261    1.99973    3.32897    0.00180079  0.247085    0.0832571 
C  2.82052   0.836136   4.06805   -0.44701    -0.481116   -0.0196723 
N  3.75001   0.738879   5.13176   -0.0724157  -0.211414    0.607715  
O  4.91486   0.93108    4.89685    0.675845    0.285902   -0.322848  
O  3.31374   0.468387   6.22726   -0.265574   -0.268466    0.400879  
C  1.93179  -0.227147   3.80431    1.05524     0.602409    0.568518  
C  1.12156  -0.0414439  2.73013    0.422152   -0.202648    0.336497  
C -2.61981  -1.32451   -0.338397  -0.843344   -0.929112   -0.602687  
C -3.58173  -1.48355   -1.3411     0.852974   -0.528635   -0.122018  
H -4.83706  -2.81739   -3.56891   -0.112815    0.114872   -0.511142  
H -3.74591  -1.97292   -4.67419    0.748646   -0.35359    -0.3989    
H -5.45008  -1.98252   -5.07134    0.486988    0.629017    1.4582    
H -6.62566   0.258851  -3.01255    0.745592   -0.49025    -0.315387  
H -5.15504   1.15869   -3.36771    0.438796    2.06008     0.657372  
H -5.84286   0.318836  -4.65434   -0.581198   -0.0422333  -0.269816  
H -3.07946   1.33559   -3.09535    0.70998    -0.359409   -0.142404  
H -1.24764   1.55616   -1.42283    0.283069   -0.0342728  -0.295352  
H -0.721804 -1.03286    1.32653   -0.877666   -0.339388    0.175226  
H  0.416972  1.40566    0.0022159 -0.535211    0.479693   -0.849194  
H  2.08248   2.98403    1.62058   -0.0611051   0.928044   -0.506457  
H  3.46808   2.81388    3.64956   -0.013161   -0.145427   -0.226006  
H  2.01764  -1.13685    4.39817   -0.277026    0.323368   -0.206849  
H  0.459347 -0.798058   2.38298    0.125962   -0.594602    0.703059  
H -2.63221  -2.08396    0.470428   0.300801    0.757289   -0.532119  
H -4.12108  -2.41539   -1.44505   -0.327718    0.1885      0.509249  
36
Energy=-232.425631297 Properties=species:S:1:pos:R:3:forces:R:3
C -6.68619   -1.14058   1.16459   -0.0159981   0.256237   0.8066     
N -6.07359   -0.371826  0.103634   0.19917    -0.327293   0.410401   
C -6.91937    0.301625 -0.830602  -0.159508   -1.05623   -0.870133   
C -4.68071   -0.335557 -0.0612828 -0.367951   -0.810925  -0.113222   
C -4.0818    -0.837886 -1.24442   -0.830437    1.61462   -0.0803989  
C -2.72442   -0.817884 -1.38856    1.57101     0.694584   0.57962    
C -1.8772    -0.339709 -0.34827   -0.332534    0.80669    1.07699    
C -0.431903  -0.283832 -0.09344    0.506638   -0.360716  -2.43192    
C  0.421066   0.76313  -0.140121  -1.76425    -0.845344   0.264489   
C  1.82084    0.600016 -0.0465996  1.84748    -0.214237  -0.0916113  
C  2.48589   -0.507808  0.509447  -0.00992559  0.977953  -0.151974   
C  3.85875   -0.51165   0.581057  -0.263838   -0.558668  -0.0205622  
C  4.5868     0.552119  0.0926257  0.0440608   0.463922  -0.455105   
N  5.99184    0.506296  0.261764  -0.0501223   0.407266  -0.315619   
O  6.46365   -0.400824  0.897003   0.394053   -0.687255   0.490109   
O  6.64299    1.3899   -0.247025   0.403821    0.488306  -0.251237   
C  3.98561    1.64719  -0.56264    0.777472   -0.643047   0.746932   
C  2.62951    1.60192  -0.624032  -0.916205    0.326371   0.326088   
C -2.46446    0.158121  0.810119  -1.60154     0.206224   0.835697   
C -3.8545     0.115165  0.958321   0.287254   -0.725538   0.431816   
H -5.98785   -1.19851   2.02472   -0.508817    0.044048  -0.385638   
H -6.82098   -2.12995   0.77424   -0.174085   -1.00383   -0.0209106  
H -7.71133   -0.836563  1.54653    1.30191     0.374565  -0.644208   
H -7.90652   -0.177485 -1.07189    1.05031     0.0117311  0.259486   
H -7.09103    1.23527  -0.410323  -0.955865    2.10797    0.682526   
H -6.35117    0.499271 -1.73122   -0.107706   -0.22499   -0.440386   
H -4.74478   -0.922231 -2.10898    0.415517   -0.633706   0.249902   
H -2.26725   -1.01852  -2.34165    0.0686902  -0.422352  -0.08894    
H  0.0171085 -1.25144  -0.176825   0.315779   -0.620198   0.30909    
H  0.0190007  1.74649  -0.273727  -0.0338291   0.40552   -0.000334056
H  1.93386   -1.2719    0.977588  -0.493395   -0.787073   0.304691   
H  4.39495   -1.36442   0.984824  -0.109407    0.201121   0.0914309  
H  4.61852    2.47612  -0.878715  -0.383466   -0.324339  -0.0965186  
H  2.05402    2.40103  -1.02619   -0.00557238  0.698794  -0.498347   
H -1.89846    0.582377  1.66497   -0.205636   -0.453845  -0.860228   
H -4.30989    0.250291  1.93012    0.106927    0.613668  -0.0485712  
36
Energy=-233.897961986 Properties=species:S:1:pos:R:3:forces:R:3
C  6.60555  -0.0598675 -1.65244     0.923983   -0.797751    0.124412 
N  5.69008  -1.16256   -1.51125     0.884055   -0.445121   -0.346198 
C  6.24913  -2.5       -1.54417     0.0253044   0.00663801 -0.266916 
C  4.41531  -0.959486  -1.11332    -0.603324    0.615632    0.577426 
C  4.08252   0.18046   -0.342119   -0.0372102   0.0240754  -0.262508 
C  2.80716   0.41646    0.10331    -0.0567766  -0.880097   -0.302783 
C  1.77323  -0.515138  -0.166541    0.591759    0.371783   -0.100227 
C  0.415615 -0.335475   0.218185   -1.11316     0.187062    0.211521 
C -0.156024  0.776325   0.743749    0.64368     0.11595    -0.0602851
C -1.53212   0.997456   1.10271     0.396658    0.472066   -0.194606 
C -2.53343   0.0355733  0.983504   -0.424864    0.167663    0.230672 
C -3.85899   0.316212   1.24412     0.1102      0.182231   -0.210197 
C -4.1974    1.60668    1.63793     0.159868    0.448447    0.463985 
N -5.56801   1.94743    1.88482     0.0651956   0.288422   -0.32377  
O -6.41076   1.06465    1.88767     0.347791    0.182834    0.0634877
O -5.81136   3.13711    2.02274    -0.162538   -0.270628    0.140842 
C -3.2033    2.59546    1.80776    -0.00575165 -0.37086    -0.396993 
C -1.89055   2.2976     1.50717    -0.400632    0.180716   -0.0206467
C  2.11177  -1.64664   -0.918444    0.621013    0.654241    0.108102 
C  3.38245  -1.85133   -1.40457    -0.200751   -0.00408719  0.393695 
H  7.13602  -0.0694516 -2.62208    -0.20285    -0.289586    0.307701 
H  7.35766  -0.0668182 -0.841852   -0.0542164  -0.0228634  -0.247995 
H  6.07208   0.848929  -1.59003    -0.466312    0.931702   -0.129562 
H  5.73789  -3.16551   -0.854614   -0.394978    0.00924828 -0.0527742
H  6.23752  -2.93786   -2.55095    -0.0928494   0.0672989   0.0720596
H  7.28048  -2.5028    -1.20452     0.259392    0.328571   -0.0460777
H  4.86331   0.897731  -0.121452   -0.222355   -0.0863472   0.204713 
H  2.63974   1.27148    0.71676    -0.23231     0.35851     0.1956   
H -0.253841 -1.16577   -0.00726009  0.256242   -0.00180339  0.0898179
H  0.48207   1.65084    0.883844   -0.147133   -0.222627    0.0772665
H -2.263    -0.940701   0.677209    0.131663   -0.709741   -0.238783 
H -4.65126  -0.403272   1.06407     0.205567    0.0668929   0.175377 
H -3.44055   3.6096     2.09164    -0.325717   -0.150324    0.0658016
H -1.16605   3.11455    1.52386    -0.0999121  -0.482494    0.12918  
H  1.36352  -2.35089   -1.16127    -0.671151   -0.555548   -0.166589 
H  3.54703  -2.72228   -1.99614     0.292416   -0.370103   -0.264749 
36
Energy=-232.903602001 Properties=species:S:1:pos:R:3:forces:R:3
C  4.00848   0.148375   4.9239    0.732665   -0.340639   -0.565061 
N  3.06501  -0.831974   4.4519    0.254248   -0.244767    0.766216 
C  2.52817  -1.74174    5.44561   0.0572691  -0.263353   -0.333884 
C  2.50951  -0.721897   3.22556  -0.427159    0.659224   -0.765162 
C  2.40993   0.544175   2.59936   0.22258    -0.202666   -0.0412925
C  1.8338    0.707737   1.36568  -0.309243   -0.919812    0.185432 
C  1.27294  -0.403405   0.687075  0.225979    0.451666    0.688725 
C  0.676935 -0.341312  -0.603144 -0.390653    0.298788   -2.14158  
C  0.56254   0.746381  -1.40497   1.55671     2.38986    -0.341056 
C  0.336671  1.07503   -2.84924  -1.34334    -3.18172     1.20275  
C -0.292882  2.20707   -3.36325   0.424422   -0.200713    0.170174 
C -0.889408  2.217     -4.60737  -0.0569546  -0.469494   -0.175738 
C -0.856637  1.05188   -5.36654   0.257466   -0.506999    0.585883 
N -1.52088   1.01657   -6.63699  -0.100815   -0.505883   -0.947067 
O -2.7361    0.920076  -6.6959    0.758499    0.29244     0.318672 
O -0.77928   1.02449   -7.60835  -0.37589     0.0473292   0.307866 
C -0.192485 -0.101387  -4.89364  -0.193359    0.515394   -0.219099 
C  0.365473 -0.0947781 -3.63228  -0.24585     0.0101384  -0.718703 
C  1.36311  -1.65025    1.31757   0.435467    0.762762    0.286674 
C  1.9873   -1.81463    2.53256  -0.302933    0.246738   -0.193422 
H  4.31373   0.860841   4.13592  -0.0307171  -0.660423    0.349177 
H  4.91524  -0.34557    5.31959  -0.274287    0.0411831  -0.197964 
H  3.57665   0.706983   5.70868  -0.466353    0.813419    1.09958  
H  3.25705  -2.49908    5.71932   0.402821    0.00956111  0.274122 
H  2.16208  -1.24233    6.35228   0.251912    0.18027    -0.218989 
H  1.6977   -2.30596    5.03207  -0.216737    0.193383   -0.155575 
H  2.82729   1.40393    3.10872  -0.274852   -0.00373635 -0.172777 
H  1.75331   1.69629    0.976193 -0.0200892   0.337157   -0.327838 
H  0.356685 -1.29324   -1.027    -0.0830151   0.0411882   0.23651  
H  0.968707  1.68908   -1.03362  -0.193622   -0.0286762   0.873006 
H -0.315824  3.08503   -2.77273  -0.131727    0.673175    0.511805 
H -1.45891   3.06596   -4.97165   0.262795   -0.0622341   0.137748 
H -0.170204 -1.0246    -5.4527   -0.145135    0.166704   -0.263204 
H  0.757538 -1.03702   -3.24364  -0.00178113  0.54547    -0.0872936
H  0.979258 -2.50578    0.832269 -0.360452   -0.683002   -0.453162 
H  2.04098  -2.80323    2.92677   0.102132   -0.401736    0.324519 
36
Energy=-232.461780881 Properties=species:S:1:pos:R:3:forces:R:3
C  6.37155     -2.0568   -1.56323   -0.115892    0.830309   0.114701  
N  4.99746     -2.3433   -1.88545    0.367355   -0.434091  -0.638157  
C  4.7312      -3.49061  -2.73128    0.15063     0.234573  -0.437294  
C  3.98945     -1.7462   -1.21314   -0.435448    0.454279   1.08413   
C  4.19869     -1.25926   0.0999097 -0.134349   -0.0252871 -0.359146  
C  3.19976     -0.666771  0.829115  -1.11625    -0.29129   -0.458103  
C  1.89175     -0.560487  0.292909   1.09189     0.778625  -1.61924   
C  0.766975     0.192227  0.781046  -1.64769     0.473684   2.0776    
C -0.000475645  1.21305   0.324942  -0.7616     -0.466231  -3.05333   
C -1.38371      1.7128    0.633869   2.33278    -0.780179   2.73947   
C -2.20738      2.64668   0.0081821  0.393573   -0.423046  -0.0438365 
C -3.21874      3.30309   0.679049   0.0160648  -0.150605   0.382286  
C -3.41431      3.01652   2.0261     0.520851   -0.442193   0.786522  
N -4.4023       3.72917   2.78341   -0.609953   -0.33112   -0.0280051 
O -4.259        3.89057   3.98463    0.190266   -0.115089  -0.636047  
O -5.395        4.06326   2.15371    0.204188    0.271891   0.221179  
C -2.62438      2.0464    2.68155    0.0114381   0.32669   -0.224958  
C -1.59793      1.43035   1.9965    -1.07558     0.384797   0.581078  
C  1.68846     -1.05567  -1.00082    1.11256     0.181238   0.158606  
C  2.70754     -1.60328  -1.74541   -0.114927   -0.248237   0.436322  
H  6.49997     -1.6769   -0.533232   0.0222125  -0.178621  -0.719606  
H  6.78588     -1.31025  -2.2659    -0.148246   -0.097985   0.200672  
H  6.94657     -2.93763  -1.652      0.708258   -1.03174   -0.0763872 
H  4.74062     -4.42281  -2.1739    -0.247256   -0.202081   0.41345   
H  3.78326     -3.40133  -3.27801    0.313238    0.0193681  0.33426   
H  5.51784     -3.61191  -3.46989    0.166246    0.286113  -0.234     
H  5.19097     -1.33996   0.526137  -0.400397    0.0656854  0.224004  
H  3.41824     -0.36489   1.82739   -0.0499094   0.391909   0.441697  
H  0.474421    -0.247001  1.73492   -0.216718    0.167649   0.31304   
H  0.218053     1.59894  -0.672503   0.728004   -0.0224521 -0.0416146 
H -2.04385      2.85975  -1.0155     0.194069    0.270122  -0.805726  
H -3.8008       4.09591   0.220344   0.074908   -0.289392  -0.0217655 
H -2.74081      1.82018   3.73066   -0.305863    0.25103    0.00940207
H -0.924647     0.782651  2.56196   -0.419396    0.229766  -0.382087  
H  0.733842    -0.971974 -1.44412   -0.802406    0.130122  -0.299419  
H  2.4743      -1.92583  -2.73393    0.00334591 -0.218215  -0.439705  
36
Energy=-232.882560013 Properties=species:S:1:pos:R:3:forces:R:3
C  0.898089  -1.46719   5.68878   0.86313     -0.108181   0.472845 
N  1.35553   -2.00881   4.43523   0.660289    -0.842435   0.893851 
C  1.69669   -3.41749   4.39463   0.296366     0.0160564  0.135866 
C  1.22187   -1.30568   3.28965  -0.638832     0.750217  -0.583787 
C  0.214929  -0.316946  3.1737    0.387153    -0.0910823  0.164873 
C  0.0270408  0.405601  2.02337   0.598842    -0.271657  -1.12831  
C  0.825567   0.148289  0.880633  1.67708     -1.04057   -0.134284 
C  0.965635   0.794785 -0.404346 -1.97674      1.76625   -1.20997  
C  1.60067    0.533904 -1.57386   0.684264    -1.59665    1.21309  
C  1.64012    1.07119  -2.92903  -1.64454      0.999915   0.252122 
C  2.08189    2.37549  -3.14274  -0.0738946   -0.0815551 -0.521608 
C  1.87008    3.03891  -4.33387  -0.308503    -0.0129178 -0.227162 
C  1.19054    2.37475  -5.34976  -0.419189    -1.0706    -0.277197 
N  0.87889    3.03304  -6.58547   0.664448     0.405336  -0.16683  
O  0.675858   2.36766  -7.58826  -0.142799     0.149864   0.599863 
O  0.928008   4.25397  -6.56313  -0.216714    -0.256506  -0.166805 
C  0.764189   1.03879  -5.18186   0.275775     0.428346   0.282126 
C  0.958261   0.411103 -3.96913   0.0819909   -0.0737892  0.100741 
C  1.81073   -0.83964   0.997807 -0.333471    -0.258781   1.5948   
C  2.02643   -1.52525   2.17094  -0.273051    -0.0981582 -0.29496  
H  1.31437   -0.464286  5.89513   0.0505908   -0.397842  -0.219503 
H  1.16919   -2.13765   6.5253    0.0257761    0.350096  -0.464687 
H -0.153739  -1.37873   5.67385  -1.43556      0.103867   0.262204 
H  1.01766   -3.98219   3.76233  -0.0856947    0.0528858 -0.454754 
H  2.73023   -3.59079   4.06717  -0.172019     0.0809676 -0.0301497
H  1.58999   -3.87149   5.37522   0.0992328    0.20042    0.229901 
H -0.408103  -0.114063  4.03596  -0.000829168  0.0482072 -0.254468 
H -0.77938    1.10146   1.99359  -0.277312     0.498088  -0.166862 
H  0.24037    1.60856  -0.416272  0.0999923    0.481662  -0.495082 
H  2.25612   -0.338404 -1.60579  -0.0516549   -0.273888   0.301534 
H  2.59228    2.87134  -2.35935   0.307258     0.390236   0.616835 
H  2.13066    4.08342  -4.47122   0.0943548   -0.24681    0.0159128
H  0.21656    0.507448 -5.94549   0.067324     0.286129  -0.179759 
H  0.505318  -0.572243 -3.82614   0.359349     0.304947   0.127409 
H  2.44206   -1.04253   0.176183  0.464599    -0.16563   -0.491604 
H  2.81885   -2.23764   2.18426   0.292989    -0.426443   0.203808 
36
Energy=-233.326992857 Properties=species:S:1:pos:R:3:forces:R:3
C  6.47765   1.83755   -0.967456   -0.531035    0.564102    0.999774  
N  6.03096   0.52176   -0.589073    0.975759    0.178156    0.331176  
C  7.04259  -0.403046  -0.115158   -0.0219649  -0.322672   -0.405116  
C  4.71898   0.255066  -0.40961    -1.02608     0.420352    0.378803  
C  3.81956   1.29597   -0.0741255   0.00910067 -0.139766   -0.261481  
C  2.48408   1.06931    0.13977     0.302215   -0.957037   -0.0130887 
C  1.96368  -0.247525   0.0701527   0.730672    0.563468    0.0187872 
C  0.589216 -0.573638   0.23722    -1.35105    -0.00378602 -0.180369  
C -0.458145  0.281981   0.337423    1.33175    -0.67109    -1.28805   
C -1.85169  -0.121621   0.309038   -0.370186    1.03625     1.11457   
C -2.53216  -1.02159   -0.508926    0.391402    0.161079    0.414935  
C -3.89601  -1.21101   -0.420603   -0.408953    0.388438    0.265449  
C -4.60732  -0.472985   0.519755    0.630515    0.369525    0.820835  
N -6.03128  -0.598202   0.632846   -0.903016   -0.193324   -0.47358   
O -6.49832  -1.6524     1.03293     0.396737    0.534692   -0.149918  
O -6.69669   0.351236   0.246352    0.358509   -0.359008    0.420796  
C -3.94433   0.418214   1.39209    -0.195105   -0.120637   -0.63455   
C -2.58553   0.614069   1.25914    -0.739006    0.06875    -0.1809    
C  2.86078  -1.27393   -0.249169    0.185398    0.927531   -0.00611283
C  4.18941  -1.03185   -0.511786   -0.194121    0.0837628   0.31648   
H  7.16415   2.28831   -0.2277     -0.292881   -0.16171    -0.0513588 
H  5.61615   2.517     -1.10504     0.627807   -0.373127   -0.0227444 
H  6.99323   1.77974   -1.88682     0.702483   -0.0770092  -1.17467   
H  7.99572   0.0880657  0.058352   -0.121954    0.353183    0.206765  
H  6.74277  -0.948806   0.789126   -0.109218    0.325994   -0.140272  
H  7.25755  -1.14281   -0.880394   -0.0133807  -0.388608   -0.275446  
H  4.20362   2.30651   -0.00993663 -0.269252   -0.131091    0.227708  
H  1.87558   1.89343    0.432971   -0.389009    0.27101     0.0533228 
H  0.347252 -1.63606    0.204158    0.113396    0.126444    0.102929  
H -0.24214   1.35004    0.272926   -0.323455   -0.291507    0.357774  
H -1.97974  -1.57229   -1.22421     0.42232    -0.38574    -0.588397  
H -4.44109  -1.84117   -1.11598     0.236738   -0.0143698   0.18556   
H -4.47433   1.01851    2.11603    -0.271062   -0.198041   -0.0612708 
H -2.1232    1.40132    1.85835     0.0148107  -0.506493   -0.176969  
H  2.50608  -2.2647    -0.334977   -0.361806   -0.811835   -0.0402004 
H  4.79644  -1.86574   -0.779634    0.462919   -0.265886   -0.0911664 
36
Energy=-232.664651573 Properties=species:S:1:pos:R:3:forces:R:3
C  4.54506   -4.17752   -2.34145     0.447539   -1.0303     0.484184 
N  4.31222   -3.55451   -1.0641      0.79231    -0.902753   0.473077 
C  5.23341   -3.87738    0.00808107 -0.163067   -0.159493   0.0815786
C  3.439     -2.53101   -0.943424   -0.450333    0.922008  -0.57434  
C  3.13932   -1.71443   -2.06073    -0.152863   -0.260961   0.275032 
C  2.27711   -0.651056  -1.98041    -0.410885    0.473172   1.1354   
C  1.68143   -0.307436  -0.740726   -0.253697   -1.21656    1.60825  
C  0.650051   0.632639  -0.36581    -0.723217    2.41191   -1.43509  
C -0.0106774  0.979044   0.766679    1.23444    -1.69072    0.665367 
C -0.951244   2.00616    1.19584     0.335799    1.233     -1.43841  
C -2.19402    2.10829    0.573636    0.0558639   0.339433   0.317206 
C -3.00386    3.2153     0.723476   -0.00283728  0.512463   0.291063 
C -2.55509    4.26027    1.52445     0.781674   -0.335509   0.742202 
N -3.33497    5.45241    1.68791    -0.672978    0.697604  -0.444777 
O -4.39909    5.38146    2.28132     0.648976   -0.109386  -0.252578 
O -2.90827    6.46366    1.15044    -0.0671732  -0.452531   0.474403 
C -1.31896    4.17316    2.20204    -0.486566   -0.0903065 -0.547898 
C -0.513742   3.0704     2.00727     0.0428517  -0.26649   -0.0979257
C  1.99211   -1.111      0.36292     0.893436   -1.01089   -0.91982  
C  2.81864   -2.20636    0.263543    0.0749291   0.406662   0.03724  
H  3.76219   -4.91236   -2.6038      0.187407    0.149407   0.274274 
H  5.52476   -4.69015   -2.35419    -0.475895    0.180187   0.133621 
H  4.55649   -3.44057   -3.09721     0.204067    0.570527  -0.991541 
H  5.10602   -3.20894    0.854677   -0.309997   -0.0328169  0.0332011
H  5.14387   -4.91777    0.347261   -0.162043    0.130677  -0.0554813
H  6.26394   -3.72728   -0.299337    0.281434   -0.0378935 -0.388015 
H  3.59247   -1.95988   -3.01321    -0.208482    0.354578   0.110576 
H  2.13407   -0.0537381 -2.85114    -0.31375     0.342983  -0.374898 
H  0.508029   1.28267   -1.22933    -0.647724    0.351236  -0.0208169
H  0.196295   0.397296   1.66684     0.279393   -0.264031  -0.0315205
H -2.5207     1.30864   -0.0378417  -0.184291   -0.54953   -0.541173 
H -3.92854    3.33783    0.168735    0.11371    -0.182255   0.187512 
H -0.937387   4.9777     2.81235    -0.273195    0.114537  -0.0482946
H  0.488743   3.08871    2.44001    -0.387661   -0.270704  -0.128772 
H  1.54846   -0.901948   1.29795    -0.244129    0.0830195  0.637041 
H  2.97633   -2.78358    1.14533     0.216951   -0.410271   0.330132 
36
Energy=-232.678022673 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0963638 -4.19661   3.88407   0.0733706  0.636353   0.724776 
N  1.21434   -3.71237   3.11618   0.234721  -0.478428   1.0497   
C  2.42435   -4.51044   3.15858   0.181796   0.124551  -0.0233891
C  1.05237   -2.72625   2.20736  -0.548891   0.389561  -0.70762  
C -0.213514  -2.50652   1.61218   0.202071   0.0108178  0.232509 
C -0.420155  -1.53282   0.668864  0.955084   0.460067  -0.520914 
C  0.659991  -0.729755  0.223803  1.16767    0.739111   1.50357  
C  0.696043   0.458793 -0.593641 -1.43163    0.453649  -2.48297  
C  1.45995    1.57492  -0.692555  2.76729    0.0393529  0.935922 
C  1.79586    2.63311  -1.6996   -3.3573    -1.75947   -0.254737 
C  2.1828     3.9477   -1.44627   0.155675  -0.297204  -0.0904636
C  1.99757    4.96002  -2.36533  -0.145267  -0.186754  -0.138748 
C  1.40256    4.64768  -3.58325  -0.490851  -0.825739  -0.699459 
N  1.11805    5.67178  -4.5465    0.700168   0.153601  -0.0213602
O  0.628597   5.37434  -5.62423   0.0132982  0.0100785  0.559531 
O  1.48136    6.7972   -4.23827  -0.330382   0.0157244 -0.214122 
C  1.03482    3.3188   -3.88917   0.136992   0.169424   0.308383 
C  1.19953    2.33253  -2.93915  -0.0647033  0.521922  -0.7585   
C  1.91176   -0.960892  0.806843 -0.590976  -0.851613   0.971661 
C  2.10054   -1.9057    1.78895   0.0109031 -0.118677  -0.491556 
H -0.713036  -3.44947   3.97546   0.607351  -0.164014   0.0374291
H  0.420461  -4.4877    4.90043  -0.0241461  0.253985  -0.36633  
H -0.310529  -5.05177   3.41768  -0.686949  -1.24141   -0.494459 
H  3.29292   -3.88978   3.35893   0.124401   0.120805   0.381883 
H  2.38318   -5.32836   3.88987  -0.227845   0.483884  -0.105108 
H  2.63067   -4.95566   2.18994  -0.169052  -0.232262  -0.371587 
H -1.04707   -3.11709   1.93652   0.0648748  0.0965023 -0.232999 
H -1.38875   -1.45479   0.231651 -0.461983   0.310459  -0.213693 
H -0.0563036  0.314623 -1.36925  -0.343945   0.563697  -0.246464 
H  2.28164    1.68574   0.017456 -0.324164  -0.265075   0.84749  
H  2.62885    4.17274  -0.513285  0.244474   0.220642   0.798114 
H  2.2128     5.9988   -2.13646   0.104244  -0.271857  -0.0290331
H  0.552401   3.05261  -4.81749   0.0547413  0.368175  -0.102266 
H  0.789111   1.34377  -3.15477   0.388337   0.34609    0.19578  
H  2.73547   -0.366105  0.519565  0.599066   0.435865  -0.240948 
H  3.07848   -1.99438   2.20293   0.411552  -0.231811   0.25998  
36
Energy=-233.221252584 Properties=species:S:1:pos:R:3:forces:R:3
C  4.92988   -0.223934   4.33936   -0.678693    0.837675  -0.489936 
N  4.61672   -1.17906    3.308      0.830376   -0.545729   1.05291  
C  4.97347   -2.56068    3.56733    0.229749   -0.0985523 -0.441798 
C  3.7819    -0.859348   2.29534   -1.03708     0.587056  -0.390946 
C  2.81641    0.162692   2.46338    0.515211   -0.0203773 -0.0307345
C  1.93333    0.506083   1.47196   -0.0383156  -0.983273  -0.719783 
C  1.9353    -0.195555   0.240133   0.592669   -0.663213   1.09475  
C  1.06403    0.0106309 -0.870551  -1.35965     1.54418   -0.792904 
C -0.251125   0.339414  -0.83381    2.21945     1.11551    0.635403 
C -0.991181   0.879245  -1.96677   -1.3927     -1.25786    0.188921 
C -0.79624    1.9889    -2.78697    0.188258   -0.519024   0.264801 
C -1.70545    2.35596   -3.75773   -0.419734   -0.148549   0.0861692
C -2.85328    1.58603   -3.91469   -0.0147526  -0.775151   0.0520845
N -3.84193    1.94796   -4.88796   -0.410982    0.312657   0.0850053
O -3.5025     2.59838   -5.86329    0.00996893 -0.296053   0.423157 
O -4.99375    1.62448   -4.63841    0.359846   -0.0240354 -0.257135 
C -3.06356    0.43198   -3.12813    0.0139685   0.550167   0.0511175
C -2.15575    0.107485  -2.14174   -0.710496    0.407676  -0.455804 
C  2.88384   -1.21368    0.0852778  0.238394    0.777556   0.779948 
C  3.79955   -1.51869    1.06572   -0.348569    0.0013933  0.0393473
H  4.03087    0.17334    4.84499    0.290322   -0.10928   -0.0746315
H  5.49966    0.625726   3.9196    -0.294898   -0.204133   0.0558121
H  5.53159   -0.684415   5.07441    0.64733    -0.460514   0.754603 
H  5.6065    -2.65766    4.44462   -0.208039    0.182795   0.192658 
H  4.10578   -3.22593    3.66748   -0.0154448   0.255461   0.0642168
H  5.58136   -2.94578    2.75419    0.0814343  -0.151415  -0.351843 
H  2.7976     0.702931   3.40178   -0.137547   -0.0145278 -0.238815 
H  1.20498    1.25403    1.68526   -0.340592    0.419743  -0.147051 
H  1.55085    0.0626778 -1.84455   -0.0691927  -0.342239   0.0977805
H -0.729537   0.387951   0.146152  -0.140718   -0.229783  -0.408774 
H  0.0784115  2.56947   -2.65291    0.671204    0.475847   0.150211 
H -1.60224    3.26945   -4.33449    0.118801   -0.256138   0.0501245
H -3.95489   -0.17086   -3.2146    -0.0711545   0.194608  -0.332484 
H -2.40852   -0.712702  -1.46648    0.372448    0.236227  -0.310989 
H  2.93301   -1.74225   -0.827414  -0.043638   -0.418404  -0.777944 
H  4.5084    -2.28558    0.853535   0.352761   -0.380306   0.10255  
36
Energy=-233.10261487 Properties=species:S:1:pos:R:3:forces:R:3
C  5.99924  -2.59005    2.18437    1.14171     0.419365   -0.135264 
N  5.5088   -1.26765    1.89339    1.0075      0.091236    0.586885 
C  6.46517  -0.178153   1.92079    0.0629521   0.00791553  0.333517 
C  4.27799  -1.08391    1.36806   -0.779123   -0.422146   -0.65833  
C  3.66205  -2.11503    0.618125   0.0029056   0.172245    0.30358  
C  2.42418  -1.96594    0.0470796 -0.592306    1.07871    -0.0101637
C  1.73021  -0.734866   0.159177   0.267735    1.5708      1.00488  
C  0.404143 -0.296529  -0.212484  -1.29122    -1.72487    -1.77071  
C -0.23482   0.89244   -0.343507   1.45037     0.493333    0.841682 
C -1.53174   1.26695   -0.856263   0.0914717  -0.570402   -0.642156 
C -2.61176   0.389852  -0.776856  -0.298856    0.301411   -0.265009 
C -3.81063   0.638403  -1.41303   -0.119317    0.284143   -0.314465 
C -3.93524   1.80686   -2.15742    0.588746    0.809393    0.238054 
N -5.14468   2.10035   -2.86954   -0.62653    -0.353798   -0.485281 
O -6.1888    2.18762   -2.24365    0.587054   -0.0503755  -0.171604 
O -5.0586    2.17654   -4.08624    0.0257867   0.235807    0.545113 
C -2.87491   2.73728   -2.22651   -0.161436   -0.702043   -0.066664 
C -1.67575   2.44768   -1.60964    0.0496055  -0.0489728   0.0690389
C  2.35052   0.284923   0.890967   1.28369    -0.903882    0.402214 
C  3.57018   0.11096    1.50334   -0.0641294   0.124515   -0.377764 
H  6.45113  -2.66397    3.19037   -0.0949511   0.304556   -0.343281 
H  6.75291  -2.90308    1.4382    -0.0501235   0.0353065   0.233661 
H  5.19921  -3.27754    2.1431    -0.777925   -0.717339    0.143373 
H  6.51221   0.343773   0.969392  -0.356259    0.189965   -0.196334 
H  6.25926   0.542499   2.72312   -0.0620874  -0.087198   -0.129218 
H  7.47424  -0.549045   2.07329    0.00605698 -0.318927    0.215467 
H  4.18314  -3.05902    0.517339  -0.187276    0.140878   -0.237596 
H  2.04266  -2.76832   -0.541178  -0.415231   -0.341499   -0.236193 
H -0.10464  -1.16929   -0.622135  -0.639867    0.0475944  -0.0628198
H  0.302364  1.78879   -0.0279863  0.143516   -0.0828475  -0.126755 
H -2.50146  -0.498394  -0.212133   0.105928   -0.676393    0.371786 
H -4.62025  -0.0841044 -1.42924    0.13761     0.16113     0.196184 
H -2.93735   3.6409    -2.81381   -0.299883   -0.0870363  -0.027601 
H -0.835491  3.12223   -1.78718   -0.240153   -0.274452    0.339362 
H  1.85386   1.20797    1.01791   -0.298659    0.615438    0.15032  
H  3.95614   0.927574   2.06883    0.402689    0.278436    0.282089 
36
Energy=-233.115184628 Properties=species:S:1:pos:R:3:forces:R:3
C -2.93043    0.0450274  3.88822  -0.819839  -0.788064    0.468698 
N -2.18552   -1.07057    3.36429  -0.983334  -0.355315    0.555169 
C -2.73417   -2.3953     3.58174   0.390773  -0.155236    0.357675 
C -1.18449   -0.880309   2.47752   0.445114   0.667679   -0.929033 
C -1.17011    0.272589   1.65557   0.188044  -0.094037    0.259345 
C -0.187306   0.496946   0.72585   0.277397  -1.01577     0.10169  
C  0.840424  -0.459454   0.528921 -1.02741   -0.0863802   0.313827 
C  1.9102    -0.323608  -0.399456  1.17029    0.944716   -0.957989 
C  2.0757     0.658583  -1.31978   0.114639   0.517511    2.66234  
C  3.3462     0.97754   -1.98994  -0.845934  -0.721911   -1.78135  
C  4.482      1.71997   -1.67245  -0.625732  -0.446408    0.182137 
C  5.47123    1.98442   -2.59727  -0.274566   0.112546   -0.520505 
C  5.3199     1.4893    -3.88834  -0.393236  -0.308795    0.0153507
N  6.30991    1.78643   -4.88208  -0.0426856 -0.128729   -0.711109 
O  6.87165    2.86991   -4.87614  -0.267107  -0.570794    0.339868 
O  6.48527    0.920475  -5.72644   0.0987011  0.345222    0.199181 
C  4.20127    0.699332  -4.23382   0.389862   0.387266    0.0763468
C  3.21051    0.479279  -3.29981   0.703565   0.301949   -0.621273 
C  0.813065  -1.60333    1.33582  -0.535722   0.830287    0.146034 
C -0.147822  -1.7975     2.30113  -0.070016   0.071242   -0.337235 
H -2.82237    0.150926   4.98312  -0.0129131 -0.294168   -0.267685 
H -4.00582   -0.054034   3.65054   0.25737    0.00759638  0.150481 
H -2.58301    0.938335   3.44584   0.283616   0.919836   -0.1523   
H -3.77712   -2.3617     3.88322  -0.183679   0.291743   -0.271575 
H -2.62626   -3.05716    2.71239  -0.0093205  0.395596    0.0420678
H -2.22951   -2.87475    4.4151    0.309151  -0.262952    0.27653  
H -1.95284    1.00901    1.78914   0.171901  -0.0581451  -0.34977  
H -0.265799   1.36403    0.111507  0.14557    0.39238    -0.249062 
H  2.734     -1.02881   -0.287951 -0.217557   0.00195232 -0.0253693
H  1.30494    1.42953   -1.37573   0.210369  -0.197685   -0.292064 
H  4.58169    2.09585   -0.688157  0.0596493  0.312536    0.78007  
H  6.30999    2.63782   -2.37976  -0.128544  -0.244491    0.0749829
H  4.04863    0.320676  -5.23316   0.359799   0.115979   -0.0837019
H  2.30002   -0.024053  -3.63182   0.383333   0.0731953   0.352219 
H  1.57568   -2.32671    1.23609   0.65603   -0.579359   -0.155177 
H -0.0762075 -2.68001    2.89413  -0.177585  -0.380994    0.351189 
36
Energy=-233.643594942 Properties=species:S:1:pos:R:3:forces:R:3
C  2.87201   5.24013   1.8201    -0.137069   -1.37099    0.795697  
N  2.8664    4.63402   0.533448   0.484097   -0.144679  -0.694716  
C  3.68982   5.25852  -0.480065  -1.51186     0.505371  -0.367546  
C  2.38967   3.37845   0.29458    0.318711   -0.865778   0.528416  
C  2.35215   2.40438   1.32358    0.0703618   0.307503  -0.0465409 
C  1.93379   1.12989   1.07812   -0.521136   -1.23976    0.337482  
C  1.48516   0.719731 -0.183339  -0.0578366  -0.521443  -0.476841  
C  1.01556  -0.612043 -0.553909   0.113315    0.326658   0.960497  
C  0.835121 -1.62861   0.329674  -0.627933   -0.252585  -1.51196   
C  0.165771 -2.89262   0.023685   0.279487    0.313049   0.451033  
C -0.456162 -3.11209  -1.2046     0.0713594  -0.407631  -0.631077  
C -0.99615  -4.35065  -1.51644    0.534998    0.716139  -0.416372  
C -0.981884 -5.35926  -0.569806  -0.15664    -0.201821   0.153579  
N -1.55058  -6.61718  -0.916108  -0.526123    0.354357  -0.98311   
O -2.11465  -6.73566  -2.00898    0.60505     0.104815   1.00045   
O -1.46531  -7.48809  -0.0872476 -0.0726583  -0.898587   0.343674  
C -0.451834 -5.16653   0.722511  -0.00952624  1.15726   -1.06521   
C  0.110541 -3.93353   0.985729   0.248728    0.206767   0.20326   
C  1.46773   1.68829  -1.18687    0.452943   -0.238584   0.20271   
C  1.99511   2.93807  -0.970486  -1.221       0.949395  -1.11029   
H  2.51907   6.24353   1.73059    0.122538    0.864905   0.0381372 
H  3.87459   5.16142   2.29901   -0.546169    0.299247  -0.0781744 
H  2.12176   4.69349   2.42563    0.480457    0.374651  -0.00783875
H  4.08753   4.5048   -1.13769    0.0606528  -0.125807  -0.366289  
H  3.03353   5.97304  -1.02022    0.444787   -0.250716  -0.265743  
H  4.4912    5.83964  -0.0787718  0.526008    0.176764   0.590495  
H  2.70128   2.66162   2.31094   -0.0381441  -0.0027059  0.0471194 
H  1.87615   0.351518  1.85961    0.333161    0.804871  -0.205691  
H  0.796926 -0.688665 -1.61      -0.196454   -0.225859   0.144387  
H  1.19086  -1.48451   1.31143    0.105754   -0.069536   0.930423  
H -0.453924 -2.38008  -2.00836    0.0490758   0.0183395  0.427028  
H -1.29336  -4.50916  -2.55569   -0.269099   -0.240025   0.601652  
H -0.472152 -5.93535   1.45411   -0.0659553  -0.44454    0.262348  
H  0.557746 -3.75445   1.96719   -0.139987   -0.0501813 -0.354514  
H  1.07287   1.40466  -2.1501     0.0654775   0.208637  -0.122689  
H  1.78992   3.63572  -1.80647    0.730621   -0.137501   0.68621   
36
Energy=-233.264063981 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77937   0.826611  -1.1112     1.02957    -0.460474   1.13853    
N  5.99397  -0.353584  -0.984125  -0.736403   -1.13174   -0.558959   
C  6.66003  -1.6392    -0.955814   1.13019     1.1794    -0.0137261  
C  4.66805  -0.32005   -0.665437  -0.598177    0.492662   0.752223   
C  4.12683   0.748175   0.0928765  0.430825   -0.206671  -0.162558   
C  2.81551   0.758662   0.466928  -1.62838     0.522204   0.350804   
C  1.92402  -0.255875   0.0971513 -0.231004   -0.487794  -0.587884   
C  0.479175 -0.370765   0.315313   0.0989478   1.59261    0.865714   
C -0.343402  0.704926   0.429108   0.455478   -2.55082    0.507868   
C -1.78738   0.543268   0.637641  -0.632137    0.407561  -0.694783   
C -2.39887   0.0375479  1.78393    0.199746    0.205232   0.261024   
C -3.77759   0.0723402  1.92805    0.560698    0.230361   0.42386    
C -4.56032   0.548225   0.891474   0.00788539  0.0562643 -0.204543   
N -5.97318   0.565137   1.06251   -0.266028   -0.292199   1.2085     
O -6.43627   0.388488   2.19428    0.498557    0.21782   -1.14991    
O -6.63225   0.723896   0.0659202 -0.676749    0.164954  -0.402365   
C -4.00379   0.984522  -0.328407   0.724945   -0.630897   1.18491    
C -2.62659   0.970787  -0.423029   0.240214    0.199928  -0.000362107
C  2.43765  -1.28219   -0.695533   0.252353    0.0625518  0.657138   
C  3.78053  -1.35248   -0.975936  -0.0757854  -0.736927  -1.69373    
H  6.15966   1.66909   -1.32469   -0.258606    0.437937  -0.542681   
H  7.60668   0.684945  -1.84347   -0.699865    0.190937   0.410878   
H  7.19757   0.989928  -0.0978951  0.530188    0.446895  -0.328338   
H  6.57486  -2.14475   -1.90233    0.191943   -0.285327  -0.445894   
H  7.717    -1.41087   -0.703433  -0.362736   -0.397255  -0.3971     
H  6.30235  -2.27767   -0.17777   -0.547884   -0.319824   0.500722   
H  4.77229   1.54842    0.418353  -0.0100617   0.0600027 -0.0280633  
H  2.35776   1.5825     1.04285    0.666237   -0.346138  -0.212717   
H  0.150362 -1.39351    0.437292  -0.345061    0.16889   -0.261365   
H  0.103485  1.6594     0.408502  -0.00939588  0.931044  -0.287753   
H -1.83986  -0.300145   2.65304    0.214452    0.0651392 -0.39697    
H -4.17372  -0.16054    2.91918   -0.244326   -0.111688  -0.634196   
H -4.61239   1.31943   -1.13102   -0.407783    0.13928   -0.315687   
H -2.15568   1.32839   -1.34265   -0.137672   -0.105808   0.369547   
H  1.75246  -2.0429    -1.03614    0.173785   -0.134022  -0.104436   
H  4.0179   -2.13774   -1.72072    0.462046    0.425904   0.792312   
36
Energy=-233.129924598 Properties=species:S:1:pos:R:3:forces:R:3
C -4.12289  -1.59803     1.37661   -0.994151  -0.176659    1.25826  
N -3.04003  -1.16815     2.19511    0.580861   1.15517     0.398431 
C -3.15452  -1.28224     3.63459    0.108493  -1.19438    -0.606118 
C -1.82275  -0.871146    1.65586    0.69278   -0.481103   -0.538292 
C -1.39691  -1.46823     0.442921  -0.256912   0.0374894   0.356143 
C -0.157785 -1.22306    -0.0709354  1.27404    0.300199   -1.1079   
C  0.746251 -0.346825    0.542008   0.276214   0.66705     0.295764 
C  2.06359   0.126026    0.102974  -0.355968  -0.923617   -1.19559  
C  2.40319   0.274391   -1.20445    0.932073   0.366941    1.41988  
C  3.67668   0.817456   -1.67636   -0.35208    0.0476555  -0.313589 
C  4.64502   1.29359    -0.793599   0.44988   -0.295106    0.174455 
C  5.88458   1.70961    -1.25544   -0.0937714 -0.486836    0.412295 
C  6.13767   1.72047    -2.61538   -0.774506   0.264816   -0.327905 
N  7.41523   2.17224    -3.05091    0.496534   1.37005    -1.00455  
O  7.53611   3.32915    -3.46747   -0.317654  -1.41371     0.589649 
O  8.30208   1.35673    -3.01616    0.52875   -0.162147    0.0909243
C  5.1641    1.34014    -3.56179    0.0230953  0.201204    1.61092  
C  3.95484   0.896551   -3.06504   -0.447345  -0.302324    0.15987  
C  0.312418  0.28634     1.70665    0.0610221 -0.703151    0.0958789
C -0.888157 -0.0463239   2.28531   -0.351799   1.68851     0.575264 
H -3.77857  -2.32883     0.678924  -0.12249   -0.29258    -0.754747 
H -4.66771  -0.750443    0.901744   0.394439  -0.544803    0.139857 
H -4.7925   -2.1266      2.08413   -0.154145   0.264524   -0.621126 
H -4.14923  -1.03532     3.96369   -0.336055  -0.0033982   0.123007 
H -2.90126  -2.34262     3.8455    -0.412184   0.231655    0.449466 
H -2.44459  -0.696122    4.17627    0.357208   0.515662    0.0470052
H -2.04721  -2.16386    -0.0632054  0.0901399  0.0697558  -0.121161 
H  0.199359 -1.65789    -1.02136   -0.51538   -0.045927    0.587384 
H  2.75281   0.274049    0.922771  -0.0109522  0.34021    -0.209178 
H  1.68765  -0.00889605 -1.9248    -0.560056  -0.0871193  -0.769294 
H  4.52819   1.2613      0.286764  -0.252603   0.00574429 -0.342336 
H  6.65514   1.88717    -0.501654  -0.142201   0.309413   -0.559317 
H  5.35482   1.38039    -4.60522    0.169447   0.0548912  -0.49276  
H  3.18397   0.56572    -3.7662     0.277619   0.0895833   0.263222 
H  0.974396  1.00675     2.16159   -0.148312   0.0371718   0.19374  
H -1.15774   0.628971    3.12136   -0.114027  -0.90483    -0.277552 
36
Energy=-232.898714957 Properties=species:S:1:pos:R:3:forces:R:3
C -2.05575  -4.59476  -1.30062   -1.40159    -0.134974  -0.864677  
N -1.78583  -3.34277  -1.92236    0.304881    0.831546  -0.419065  
C -2.51132  -2.97947  -3.12112    1.23654    -1.22665   -0.425513  
C -1.06736  -2.36951  -1.29203    0.00339395  0.63117    1.09091   
C -1.04009  -2.2833    0.122497  -0.218455   -0.0665998 -0.58889   
C -0.373895 -1.27772   0.758549   1.28348     1.35692    1.28088   
C  0.347395 -0.300453  0.0617936  1.06356    -0.0202423 -1.23908   
C  1.27773   0.833154  0.363515  -0.257685   -0.740647   2.40596   
C  2.55224   0.736428  0.824996  -1.793       1.315     -0.435441  
C  3.35438   1.89856   1.20908    0.567789   -0.280532  -0.535011  
C  2.80526   3.13973   1.52784   -0.174244    0.177796   0.412297  
C  3.60677   4.1755    1.98351   -0.699258   -0.3591     0.333203  
C  4.97687   3.99801   2.05376    0.236095   -0.190553  -0.009503  
N  5.77867   5.0793    2.51599   -0.74579     0.850895   0.700406  
O  5.26392   5.92363   3.25674    0.472425   -0.900921  -0.761949  
O  6.91665   5.11273   2.12018    0.744439    0.168701   0.00642698
C  5.59825   2.79681   1.65476   -1.50927     0.350851  -0.109764  
C  4.76707   1.77483   1.24182   -0.123987   -0.377723   0.0586019 
C  0.370037 -0.411478 -1.32841   -0.744423   -0.102508   0.197583  
C -0.392737 -1.35434  -1.97345    1.05911    -0.468791  -1.43721   
H -1.79163  -4.56029  -0.266965   0.447513   -0.403348   0.347773  
H -1.59045  -5.44379  -1.85142   -0.200245    0.470009   0.411213  
H -3.16006  -4.67907  -1.34254    0.228538   -0.646278   0.0962699 
H -2.3264   -1.94744  -3.36493    0.0842073   0.14746   -0.15082   
H -2.15536  -3.66271  -3.9208    -0.164421    0.520274  -0.0916768 
H -3.56376  -3.14309  -3.04029   -0.853655   -0.103794   0.386955  
H -1.59178  -3.0009    0.708716   0.0781617   0.106477   0.132556  
H -0.318293 -1.19035   1.85819   -0.316478   -0.324175  -0.583859  
H  0.711072  1.75392   0.353698   0.454145    0.347006  -0.251238  
H  2.96779  -0.229563  0.89806    0.609318   -0.723779   0.0301907 
H  1.73442   3.32656   1.54446    0.219743   -0.315718  -0.164672  
H  3.09446   5.04895   2.39351    0.597586   -0.0564663 -0.349113  
H  6.65276   2.67844   1.68214    0.525522    0.0673928  0.0601214 
H  5.20892   0.817857  0.951486  -0.183058    0.330166   0.125863  
H  0.966477  0.299993 -1.87817   -0.0801317  -0.0819002 -0.247446  
H -0.170169 -1.41095  -3.0574    -0.750765   -0.146968   0.587715  
36
Energy=-232.671808166 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86545   0.323344   -1.22141    1.30081    0.58088    0.638429 
N  6.11463   0.263387   -0.0131201  0.0582097 -0.442794   0.687944 
C  6.73404   0.762178    1.19684   -1.39367   -0.81418    0.395265 
C  4.77649  -0.00122859 -0.0235266 -0.939939   0.459007  -0.398946 
C  3.97859   0.317455   -1.15085    0.550405  -0.174175   0.249223 
C  2.63053   0.111809   -1.14596   -1.65506   -0.116087  -0.270649 
C  1.96431  -0.455292   -0.0526539 -0.211311   1.59939    0.791157 
C  0.495491 -0.459806    0.199667  -0.0398549 -0.305453  -1.32171  
C -0.461771  0.504261    0.16936    0.83412   -2.01459    0.653317 
C -1.90524   0.209017    0.248171   0.0996794 -0.452981  -0.529434 
C -2.8321    0.912243    1.01632    0.168039   0.496447  -0.272877 
C -4.19402   0.733774    0.82611    0.223607   0.476116  -0.10939  
C -4.63823  -0.206306   -0.0863284  0.571005  -0.683402   0.104651 
N -6.04344  -0.37461    -0.23808   -1.00235   -1.42014    0.0682057
O -6.57658  -1.40501     0.186922   0.841266   1.23136   -0.460187 
O -6.61967   0.508179   -0.822385  -0.445438   0.379216  -0.0575872
C -3.7481   -1.01414    -0.823382   0.127992   0.99516    1.2743   
C -2.39989  -0.783707   -0.636071   0.395122   0.0364718  0.0379364
C  2.75176  -0.821879    1.03869   -0.32502    0.234312  -0.295483 
C  4.0891   -0.510905    1.07998    0.520906  -1.65862    0.70813  
H  6.26752   0.741567   -2.00048   -0.0628749 -0.0958292 -0.769699 
H  7.32476  -0.65556    -1.48881   -0.347005   0.561451   0.0326215
H  7.65984   1.06377    -0.999895   0.0431444 -0.458905  -0.500641 
H  6.83705   1.83152     1.12877    0.0328038  0.59427    0.171815 
H  6.05216   0.464819    2.02125    0.497087   0.614461  -0.30411  
H  7.68208   0.327157    1.42685    0.729904  -0.418643  -0.198133 
H  4.43754   0.771405   -2.01471   -0.164214  -0.111601  -0.0886247
H  1.98217   0.332898   -2.01238    0.662426   0.152395   0.371412 
H  0.280877 -1.51669     0.276692  -0.983539  -0.0903029  0.276867 
H -0.139393  1.50696     0.21204    0.0629353  0.972871  -0.150083 
H -2.54968   1.70037     1.70984    0.284783  -0.270825  -0.162031 
H -4.8566    1.44794     1.32051   -0.0458682 -0.645141  -0.107234 
H -4.09636  -1.75498    -1.4991    -0.261094  -0.337377  -0.309706 
H -1.6779   -1.37017    -1.21062   -0.261341   0.298813   0.179347 
H  2.26331  -1.31109     1.8671     0.122851   0.0612982  0.189277 
H  4.60749  -0.98025     1.93945    0.0114865  0.767123  -0.523373 
36
Energy=-232.145346582 Properties=species:S:1:pos:R:3:forces:R:3
C -1.73481  -2.11183  -4.63088    0.117944     1.30258     0.254513  
N -1.35177  -2.52689  -3.32536    0.0907759   -0.959138    0.834624  
C -1.19503  -3.94578  -3.0844    -1.36272      0.153063   -0.786297  
C -0.840173 -1.66924  -2.39613    1.02121      0.902423    0.0328785 
C -0.191525 -0.471407 -2.78792   -0.584489    -0.524149   -0.165995  
C  0.375497  0.360912 -1.86851    0.868512     1.47722     1.26414   
C  0.319844  0.104919 -0.492961   1.67605     -2.18766     0.633863  
C  1.1613    0.629223  0.654969   0.180167     1.70933    -0.524669  
C  2.37815   0.409152  1.21847   -2.27513     -0.00339528 -1.0293    
C  3.1132    1.23396   2.18558   -0.256508     0.598922    0.894651  
C  3.87226   2.30128   1.70775   -0.335771     0.238491   -0.0490443 
C  4.42518   3.22672   2.57992   -0.243651     0.197236   -0.22132   
C  4.28284   3.04847   3.94432   -0.478601    -0.704083    0.0770734 
N  4.8732    3.99977   4.82319   -0.559663     1.77815     0.565822  
O  4.23022   5.01601   5.10678    0.675621    -1.30333    -0.369238  
O  5.99123   3.7631    5.20629    0.276444    -0.0538603   0.227728  
C  3.60701   1.93692   4.48829    0.519907     0.530316   -1.51602   
C  3.03752   1.05598   3.59081   -0.389946    -0.472368   -0.622151  
C -0.364832 -1.04407  -0.0973227  0.24873      0.0461496  -0.37057   
C -0.835776 -1.93981  -1.02617   -1.79785     -0.317721    0.832182  
H -2.20943  -2.93563  -5.11614   -0.00907768  -0.442813   -0.582756  
H -0.878098 -1.69012  -5.2044    -0.592782    -0.395935   -0.0341677 
H -2.51317  -1.33522  -4.49166    0.387784    -0.00211914 -0.354796  
H -1.25683  -4.16045  -2.03139   -0.134447    -0.165871    0.14317   
H -2.00599  -4.44476  -3.65568    0.253397    -0.0544792   0.606193  
H -0.278781 -4.33314  -3.47348    0.940734    -0.189757   -0.265035  
H -0.1057   -0.232643 -3.83605   -0.103547     0.116307    0.030386  
H  0.873358  1.30941  -2.13763   -0.181599    -0.704219   -0.248916  
H  0.515237  1.4533    0.924207   0.645512     0.846571    1.00571   
H  2.87181  -0.487816  0.967668   0.663774    -0.872566   -0.567984  
H  3.97685   2.52617   0.64928   -0.180044    -0.380167    0.158671  
H  4.84048   4.13384   2.13479    0.175802    -0.363847    0.498248  
H  3.5283    1.79022   5.53663   -0.011959    -0.00484388  0.518422  
H  2.48045   0.196672  3.97367    0.14217      0.329936   -0.166435  
H -0.465661 -1.22771   0.96111    0.000141806 -0.249394   -0.00134475
H -1.47011  -2.72706  -0.572807   0.613115     0.125021   -0.702247  
36
Energy=-233.176389126 Properties=species:S:1:pos:R:3:forces:R:3
C  3.41249    2.74812   -4.58994    0.0734964 -1.63513    -0.544138 
N  2.13688    2.7886    -3.96144   -0.916487   0.931541   -0.334778 
C  1.05369    3.31133   -4.76752   -0.658075   0.0469959   1.6556   
C  1.85357    2.14754   -2.79116    0.116012  -1.01072     0.118221 
C  2.57127    0.988955  -2.40176   -0.0400878  0.365331   -0.22414  
C  2.25395    0.307798  -1.26381    0.0548681 -0.93701     1.05307  
C  1.23495    0.727839  -0.400119  -0.520257  -0.679905   -0.0917958
C  0.748546  -0.0193284  0.76447    0.696224  -0.303692    0.174588 
C  0.933447  -1.33862    1.03276   -0.876468   0.989488    0.267388 
C  0.611306  -2.08316    2.26314   -0.491312   0.698852    0.255715 
C  1.57919   -2.89826    2.84834    0.287336   0.0433253   0.214547 
C  1.40645   -3.39864    4.13       0.562933   0.359761   -0.302257 
C  0.227629  -3.14566    4.80824   -0.857303  -0.0459641  -0.193141 
N  0.0743994 -3.69685    6.11161   -1.38007    0.0278584   0.412191 
O -1.04599   -4.06617    6.47891    1.12798    0.420459   -0.516054 
O  1.06657   -3.72308    6.79549    0.495716  -0.319179    0.553007 
C -0.825654  -2.40744    4.23048    1.31781   -0.582094   -0.705663 
C -0.604681  -1.89341    2.96843    0.0682134  0.441523   -0.380547 
C  0.561309   1.89821   -0.749302   0.0779566 -0.472489    0.0306639
C  0.802556   2.51962   -1.95037   -0.159644   1.66824     0.732175 
H  4.08069    3.42629   -4.10725    0.579703   0.750505    0.0247887
H  3.31699    2.921     -5.68616    0.191735  -0.0465253   0.887863 
H  3.80574    1.72901   -4.40254    0.288441   0.469808   -0.656506 
H  0.759149   2.56963   -5.48991   -0.366603  -0.318645   -0.383223 
H  0.234999   3.5395    -4.05288    0.138393  -0.285126   -0.786424 
H  1.27219    4.22908   -5.26846    0.534067   0.565224   -0.289222 
H  3.35604    0.611873  -3.03808    0.0814242 -0.0507757   0.165254 
H  2.80281   -0.587848  -0.922489  -0.156481   0.523216   -0.598005 
H  0.301067   0.677648   1.45944   -0.149884  -0.371589    0.451389 
H  1.26918   -1.9501     0.242491   0.808778  -0.540475   -0.670804 
H  2.54652   -3.0904     2.39093   -0.329188   0.178493   -0.219797 
H  2.27714   -3.86541    4.59638   -0.661898  -0.134954    0.0486658
H -1.73958   -2.24342    4.74486   -0.402275  -0.00376975  0.347286 
H -1.38651   -1.29118    2.49789    0.340357  -0.163805    0.153436 
H -0.188851   2.26704   -0.0671022 -0.126282   0.157397   -0.135501 
H  0.296781   3.50233   -2.02876    0.250876  -0.736164   -0.513846 
36
Energy=-232.039833612 Properties=species:S:1:pos:R:3:forces:R:3
C  6.42312   -1.20644   -2.44467   -0.157398  -1.01575     0.562501 
N  5.80493   -0.177112  -1.68145    0.172815   0.80896     0.184496 
C  6.35272    1.15504   -1.82811   -1.00309    0.0630916   1.34479  
C  4.58386   -0.338889  -1.09528   -1.04551   -0.232717   -0.417957 
C  3.65402   -1.28448   -1.5956     0.65904    0.207389    0.205552 
C  2.40918   -1.40974   -1.05315   -2.00364   -0.458998    0.773972 
C  1.99077   -0.646134   0.0434904 -0.412398   3.1119     -0.436812 
C  0.615829  -0.275672   0.592523  -0.714615  -1.84922    -0.238438 
C -0.32861    0.696288   0.492415   1.99252   -1.36994     0.350043 
C -1.70374    0.714871   1.01428   -0.305871  -0.559126    0.866565 
C -2.76078    0.532036   0.123837  -0.0155048 -0.358137   -0.115885 
C -4.04942    0.311851   0.586202   0.278011  -0.117052   -0.389758 
C -4.30176    0.346081   1.9459     0.215385   0.479462    0.0681464
N -5.63841    0.126596   2.3829    -1.12626    0.814897   -0.282816 
O -6.55484    0.77144    1.86241    1.19508   -0.81044     0.369532 
O -5.77833   -0.670859   3.2758    -0.28605   -0.34979     0.509809 
C -3.29019    0.620634   2.88904   -0.0982452 -0.137449   -1.59298  
C -2.01291    0.797978   2.39615    0.696551  -0.062961   -0.278819 
C  2.92046    0.247396   0.575248   0.154081  -0.0276506  -0.515448 
C  4.13088    0.455518  -0.0399465  1.13324   -0.00378648  1.69284  
H  7.15805   -0.75386   -3.0727     0.259763   0.0633117  -0.751657 
H  5.68657   -1.8313    -2.99943    0.84124    0.457236    0.153827 
H  6.97321   -1.83262   -1.71415   -0.147772  -0.296309   -0.440283 
H  6.02167    1.57342   -2.76305   -0.16008    0.478919   -0.420711 
H  5.97079    1.73183   -0.95951    0.188879   0.0333446  -0.803342 
H  7.41807    1.20794   -1.77182    0.745702  -0.358001   -0.019435 
H  3.91813   -1.88808   -2.44933   -0.142838  -0.117076    0.124766 
H  1.66689   -2.14701   -1.40723    0.601718   0.427637   -0.22031  
H  0.475348  -1.19465    1.14455   -1.50806   -0.0926798   0.56807  
H -0.0447666  1.60023    0.0303814  0.22268    0.840817   -0.927339 
H -2.62086    0.441952  -0.950492   0.335224   0.1132      0.273613 
H -4.7873    -0.0115288 -0.151667  -0.0384744  0.398776    0.533666 
H -3.49702    0.67594    3.92871   -0.204444  -0.0021149   0.487257 
H -1.19586    0.984564   3.09825   -0.267575  -0.106145   -0.281344 
H  2.63462    0.803604   1.45451    0.15019    0.206691   -0.0497125
H  4.81189    1.0856     0.565784  -0.204272  -0.180284   -0.886404 
36
Energy=-231.87404983 Properties=species:S:1:pos:R:3:forces:R:3
C  5.4435    -4.03116    1.08497   -1.30758   -0.379388  -0.458939 
N  5.13587   -2.64378    1.14605    0.239464   1.16804    0.310292 
C  6.23465   -1.71451    1.30454    0.341388  -1.20659    0.983584 
C  3.92773   -2.13278    0.771835  -0.546153  -0.113219  -0.995656 
C  3.09956   -2.81932   -0.151129   0.369654   0.0631195  0.415313 
C  1.91854   -2.28636   -0.576261  -2.29087    0.631334  -0.966282 
C  1.43881   -1.05859   -0.10382    0.18709    4.06092    1.77949  
C  0.400854   0.0679431 -0.357119  -1.0694    -3.43495   -1.58265  
C -0.0261936  1.24967    0.160416  -0.481995  -1.50583   -0.427825 
C -1.2547     1.98688   -0.195322   0.476105  -0.802338  -0.847729 
C -1.40385    3.33984    0.10622    0.251899   0.335392  -0.140995 
C -2.41438    4.09034   -0.47552    0.559743   0.0209267  0.284662 
C -3.32959    3.47286   -1.30902   -0.230257  -0.246118   0.291526 
N -4.35945    4.27264   -1.87955   -0.861372   0.617514   0.781905 
O -5.0075     5.0294    -1.14884    0.952798  -0.747666  -0.706468 
O -4.55044    4.12516   -3.06046   -0.335082   0.021842  -0.697078 
C -3.28569    2.08895   -1.57558    0.961818   0.879912   0.880896 
C -2.24495    1.38007   -1.00972    0.229076  -0.268796  -0.0117004
C  2.22277   -0.403937   0.846099   1.55      -0.77381    0.307248 
C  3.46374   -0.883278   1.18833   -0.0450587  0.540107   1.97935  
H  6.32573   -4.20419    1.66041    0.690603  -0.261911   0.0243138
H  5.51822   -4.39419    0.0345649  0.245449  -0.063369   0.61997  
H  4.61766   -4.55509    1.60635    0.276237  -0.102993  -0.437832 
H  5.90105   -0.807856   1.77933    0.0742724  0.162746   0.21776  
H  6.9959    -2.24426    1.91519   -0.294002   0.612057  -0.0267647
H  6.71221   -1.47682    0.379131   0.228046   0.237488  -0.912608 
H  3.42773   -3.76189   -0.559581  -0.113569  -0.0532107  0.0730478
H  1.24176   -2.80149   -1.28091    0.694956  -0.0149103  0.219727 
H -0.129364  -0.47752   -1.12545   -1.17679    1.04267   -0.740345 
H  0.5035     1.63521    0.986213   0.402439   0.816987   0.667779 
H -0.689291   3.89403    0.709671   0.0319    -0.411521  -0.0474933
H -2.35769    5.17371   -0.346772  -0.513299  -0.430542  -0.0185075
H -4.00958    1.61628   -2.19145   -0.404321  -0.12406   -0.320176 
H -2.15986    0.309751  -1.21586   -0.0389805  0.451343   0.0900879
H  1.84182    0.515744   1.26231    0.618417  -0.284287   0.203116 
H  3.90719   -0.339031   2.04555    0.327382  -0.436895  -0.791018 
36
Energy=-233.592359457 Properties=species:S:1:pos:R:3:forces:R:3
C  4.36392  -4.74915  -0.485959  0.0991456   1.15956     0.845306 
N  3.25868  -4.2598   -1.23569  -0.966589   -0.0837254  -0.572413 
C  2.5324   -5.21703  -2.04287   1.22757     0.426294   -0.890533 
C  2.67585  -3.04901  -1.00107  -0.386456    0.355838    1.01256  
C  2.76499  -2.43079   0.271299  0.185015   -0.310627   -0.179441 
C  2.13447  -1.24991   0.531228 -0.260312    1.15726     0.679266 
C  1.399    -0.564269 -0.443324 -0.529698    0.364057    0.0436264
C  0.65277   0.675161 -0.239073  0.847981   -0.209899    0.545451 
C  0.510197  1.31483   0.951387 -1.31059     0.589925   -1.21097  
C -0.18868   2.60254   1.13618   0.645512   -0.378351   -0.832078 
C -0.635011  3.0748    2.36963   0.326654    0.1556      0.425419 
C -1.01932   4.39781   2.5272    0.482667   -0.573578    0.414092 
C -1.02881   5.24094   1.43054  -0.0160603   0.168855   -0.190065 
N -1.43565   6.5919    1.61792   0.0312844   0.0702257   1.2512   
O -1.46448   7.04893   2.76547   0.0531798  -0.447849   -1.08495  
O -1.7587    7.19762   0.627211 -0.184627    0.703287   -0.504177 
C -0.678643  4.79504   0.139521 -0.142857   -1.01963     1.19481  
C -0.265815  3.48256   0.026366  0.0180808  -0.0556401  -0.213092 
C  1.35315  -1.13985  -1.71301  -0.216193   -0.0726814   0.432585 
C  1.89055  -2.3827   -1.94412   0.569831    0.402685   -1.75743  
H  4.85046  -5.50675  -1.0593    0.207366   -0.72362    -0.103292 
H  4.05664  -5.08735   0.529881  0.394745   -0.101291   -0.499643 
H  5.07968  -3.90717  -0.401765 -0.181034   -0.407002    0.30321  
H  1.57899  -4.80731  -2.32899  -0.184856    0.0440279  -0.210046 
H  3.17151  -5.43063  -2.92544  -0.552591    0.00678992 -0.0153066
H  2.38432  -6.1542   -1.55223  -0.119874   -0.567495    0.671288 
H  3.30576  -2.92307   1.06388   0.109635    0.0318583  -0.0189226
H  2.19687  -0.732941  1.50528   0.158534   -0.737941   -0.437798 
H  0.279779  1.06242  -1.17711  -0.155792    0.226149    0.202309 
H  0.806168  0.793693  1.81855   0.299282   -0.19251     0.877392 
H -0.601553  2.4795    3.27868   0.0553651  -0.183229   -0.380748 
H -1.17303   4.74585   3.55127  -0.31731     0.166609   -0.598682 
H -0.71792   5.43957  -0.702965 -0.0424065   0.418366   -0.321364 
H  0.041311  3.10695  -0.953386 -0.0586746   0.247464    0.434957 
H  0.837839 -0.597608 -2.49057  -0.00934866 -0.176199   -0.177664 
H  1.89857  -2.64812  -3.01984  -0.0765758  -0.453582    0.865139 
36
Energy=-233.616043731 Properties=species:S:1:pos:R:3:forces:R:3
C  4.80364  -3.23419  -2.88204    0.450901   0.312721   -1.06766   
N  4.13151  -3.55184  -1.66388   -0.124493  -0.130968   -0.477808  
C  4.56528  -4.69626  -0.92048   -0.293066  -0.113501    0.44813   
C  3.29613  -2.61362  -1.10485   -0.481034   0.334619    0.668137  
C  3.68066  -1.27285  -0.935099  -0.0658323 -0.408035   -0.0811482 
C  2.83114  -0.333827 -0.400488  -0.163551  -0.26466     0.0486878 
C  1.56276  -0.676757  0.077845  -0.192873  -1.21539    -0.502239  
C  0.594067  0.250393  0.577232  -0.427974   0.401414    0.341188  
C  0.558071  1.59884   0.420969  -0.0496848 -0.745841   -0.247296  
C -0.463429  2.49466   0.892837   0.0151657 -0.164429    0.262431  
C -1.53676   2.04961   1.67333   -0.601184  -0.137678    0.754079  
C -2.51697   2.92182   2.11495    0.0223038  0.032526    0.00848011
C -2.46138   4.27241   1.78042    0.221273  -0.0369825   0.0570161 
N -3.49282   5.17926   2.19448   -0.142204  -0.596631    0.680965  
O -4.30468   4.84954   3.04132    0.25867   -0.723732   -0.0171575 
O -3.51106   6.26789   1.69552    0.294013   1.29424    -0.890567  
C -1.34325   4.74957   1.07974   -0.685233  -0.42655    -0.0297985 
C -0.393786  3.87666   0.630758   0.71891   -0.20665    -0.0857553 
C  1.18618  -2.06453  -0.0347456  0.620942   1.58928     0.240428  
C  2.02256  -2.97514  -0.616614  -0.107703  -0.381619   -0.294091  
H  4.38294  -3.80452  -3.73841   -0.0241759  0.0409696   0.356042  
H  5.89321  -3.45648  -2.91265   -0.487816   0.202048    0.461692  
H  4.64489  -2.16758  -3.12851    0.200643  -0.499625    0.144173  
H  3.90875  -4.82748  -0.0516094  0.0904544 -0.0481644  -0.235295  
H  4.60072  -5.6375   -1.48291   -0.153208   0.310508   -0.15109   
H  5.56087  -4.48165  -0.542759   0.465033  -0.199829    0.182849  
H  4.68757  -0.984203 -1.18171    0.0979502  0.0681217  -0.213383  
H  3.20134   0.664775 -0.313018  -0.0171937  0.439015    0.129835  
H -0.218423 -0.223178  1.11358   -0.0155036 -0.00127337  0.0789732 
H  1.29899   2.01443  -0.22523    0.454362   0.457757   -0.110765  
H -1.63525   1.02781   2.05835    0.275714   0.382446   -0.535105  
H -3.33257   2.5749    2.73686    0.0352748  0.0147738  -0.111632  
H -1.24383   5.77384   0.822828  -0.137314   0.716954    0.0630335 
H  0.481281  4.29964   0.130893  -0.304723  -0.348186    0.0113838 
H  0.230167 -2.36384   0.35137   -0.202413  -0.0702397  -0.0472145 
H  1.61737  -3.97394  -0.786372   0.45557    0.122586    0.160481  
36
Energy=-233.195189289 Properties=species:S:1:pos:R:3:forces:R:3
C  1.54325    5.60553  -0.700188  0.8148     1.37008    0.395086  
N  1.70904    4.62342  -1.7233   -0.832453  -0.724577   0.394144  
C  2.20226    4.97124  -3.02237   0.189813   0.618736   0.115217  
C  1.63258    3.30114  -1.35407   0.0817428 -1.23235   -0.0864732 
C  2.361      2.78134  -0.270754 -0.172489   0.363955  -0.459131  
C  2.25944    1.46458   0.110151 -0.310344  -0.0666552 -0.324587  
C  1.48492    0.548536 -0.608298 -0.665232   1.52527   -0.297205  
C  1.26075   -0.79351  -0.1583   -0.358217  -1.49776    0.217651  
C  1.11889   -1.31511   1.08742  -0.0179244  1.64499   -1.37234   
C  0.827383  -2.67674   1.44918   0.0105876 -1.15622   -0.29777   
C -0.294592  -3.35219   0.955016 -0.272126  -0.326669  -0.53253   
C -0.547389  -4.67123   1.2909    0.0509403 -0.276722   0.158663  
C  0.312048  -5.35839   2.1443    0.733427   0.286073   0.165141  
N  0.0537657 -6.71543   2.53115   0.42745   -0.0275618  0.670457  
O  0.698402  -7.24598   3.4188    0.417273   0.708222  -0.0836484 
O -0.836213  -7.28874   1.97109  -1.16008   -0.434388  -0.938203  
C  1.48935   -4.72538   2.57103  -0.879765  -0.105527   0.0710037 
C  1.7172    -3.4174    2.25113   0.321181   0.776834  -0.240039  
C  0.784756   1.06176  -1.76015   1.06809   -0.828243   1.38466   
C  0.855327   2.38496  -2.09404  -0.262319   0.333811  -0.0962649 
H  2.47717    6.19987  -0.599217 -0.176818  -0.0120119  0.0410202 
H  1.33667    5.24122   0.330401 -0.090733  -0.261975  -1.05094   
H  0.759838   6.33004  -0.991676  0.05268   -0.29075    0.169103  
H  3.26927    4.72548  -3.0878    0.0592797 -0.0868431 -0.181416  
H  1.68186    4.51965  -3.87606  -0.0640742 -0.0821376  0.436002  
H  2.11512    6.05144  -3.09652  -0.0311722  0.163877  -0.269467  
H  3.05874    3.4199    0.242495 -0.0534391  0.188574   0.178722  
H  2.84315    1.15354   0.949458  0.13333   -0.346225   0.329084  
H  1.16823   -1.46174  -1.00505  -0.0412782 -0.429922  -0.00088996
H  1.08086   -0.610017  1.88783   0.402734   0.315957   0.640341  
H -0.989407  -2.93323   0.21764   0.466787   0.30042    0.512364  
H -1.40516   -5.19448   0.887457  0.0280788  0.0814035  0.0898089 
H  2.18674   -5.21574   3.20205   0.329187  -0.589889   0.298588  
H  2.66864   -2.98156   2.56625  -0.461061   0.0868078 -0.07597   
H  0.205983   0.375854 -2.34938  -0.21135   -0.0923971 -0.0548146 
H  0.196027   2.724    -2.89464   0.473498   0.103814   0.0946285 
36
Energy=-232.548499387 Properties=species:S:1:pos:R:3:forces:R:3
C -0.425766  -0.971312  5.3179   -1.01413      0.579273   0.435178 
N  0.745579  -1.4615    4.66657  -0.590422     0.50701    0.871119 
C  1.5441    -2.43152   5.35376   0.781524    -0.0619238 -0.267458 
C  0.904241  -1.22107   3.32208   0.444752    -0.202465  -1.06376  
C -0.121183  -1.45872   2.39128   0.475346    -0.238123   0.590733 
C  0.0345055 -1.19074   1.05218   0.59188      0.0898724 -0.0394723
C  1.2502    -0.740084  0.528562 -0.160118     1.60008    2.37206  
C  1.30335   -0.17153  -0.808829  0.812066     0.191411  -1.9105   
C  1.04732    1.01855  -1.41064   0.142863    -1.98611    2.40008  
C  1.28739    1.37269  -2.78459   0.315278     0.183596  -1.36439  
C  0.382177   1.11921  -3.8217   -0.42987      0.0495534 -0.0101424
C  0.673018   1.46049  -5.13148   0.330955     0.330111  -0.387987 
C  1.88875    2.06004  -5.45028   0.311942    -0.0507226  0.883043 
N  2.23019    2.38963  -6.80405   0.704207    -0.556417  -0.783535 
O  3.19276    1.87328  -7.34424   0.0177305   -0.158179   0.916087 
O  1.52013    3.1591   -7.38555  -1.07682      0.836713  -0.180107 
C  2.76487    2.40602  -4.41031  -0.407341    -0.62933   -0.788332 
C  2.47718    2.04499  -3.12503  -0.359906     0.0785142  0.933615 
C  2.32718   -0.555058  1.47     -1.42346     -0.252473  -1.51217  
C  2.13965   -0.776293  2.80537  -0.000415042  0.0278093  0.539706 
H -0.185162  -0.135929  6.01063   0.133047    -0.196855  -0.196112 
H -0.976753  -1.70234   5.94998   0.339642     0.029208  -0.592752 
H -1.11938   -0.545787  4.56861   0.23488     -0.296944   0.390828 
H  2.60052   -2.1839    5.19305   0.00761231  -0.136321   0.221791 
H  1.36149   -2.52149   6.43176  -0.173401     0.397733  -0.426611 
H  1.36554   -3.39798   4.89113   0.0441592   -0.56141    0.0685159
H -1.03633   -1.9133    2.72874  -0.205198     0.102456   0.103688 
H -0.798239  -1.39448   0.414268 -0.251051     0.0992196 -0.439659 
H  1.76717   -0.952253 -1.39825  -0.000635829 -0.0120621 -0.942901 
H  0.716985   1.80516  -0.76926  -0.376046     0.552163   0.269843 
H -0.630193   0.725835 -3.67209   0.647116    -0.0618254  0.372433 
H -0.0408984  1.2817   -5.92565   0.0475604   -0.0686143  0.102552 
H  3.6916     2.88557  -4.60062   0.500105     0.377924  -0.353977 
H  3.16585    2.37678  -2.3439   -0.284506    -0.363446  -0.149616 
H  3.28154   -0.238697  1.09351   0.138703     0.209663  -0.0474525
H  2.9565    -0.488418  3.46906  -0.268054    -0.409086  -0.0143392
36
Energy=-232.534281685 Properties=species:S:1:pos:R:3:forces:R:3
C  3.38929   -5.02676   -1.18141    1.25884    -0.429712  -0.983756 
N  3.31242   -4.38663    0.0927408 -0.634478   -0.418028  -0.25376  
C  3.9302    -4.98892    1.23674   -0.69853    -0.557712   0.114638 
C  2.89983   -3.07565    0.134223  -0.126097    1.34746    0.403469 
C  3.46607   -2.08462   -0.68528    0.0276566  -0.591794   0.54462  
C  3.03055   -0.781213  -0.658424  -0.271153    0.228372   0.565303 
C  2.05221   -0.350864   0.243147  -2.00206    -2.34789   -0.581968 
C  1.30047    0.892068   0.013615  -0.107986    1.61738    1.03303  
C  0.0500884  1.28873   -0.337397   2.17541    -2.17627    0.550108 
C -0.499891   2.61774   -0.285287  -0.29631     1.33304    0.145002 
C -0.649142   3.44839   -1.40199   -0.201257   -0.0853396 -0.472102 
C -1.16891    4.7262    -1.28522   -0.275436    0.249192   0.241264 
C -1.5488     5.22156   -0.0404738 -0.0964964  -0.647873  -0.051501 
N -2.05075    6.55808    0.0989808 -0.768756    0.305663  -0.628218 
O -2.82007    7.02302   -0.723783   0.296652   -0.734781  -0.382425 
O -1.70171    7.18435    1.05834    0.635558    0.264703   1.25201  
C -1.49374    4.36813    1.07194    0.347107    0.767555  -0.638368 
C -0.959147   3.1175     0.948729   0.0930185  -0.882715  -0.0969999
C  1.51199   -1.35022    1.13188    0.654931    1.34458   -1.2098   
C  1.91892   -2.65252    1.05609    0.0360287  -0.51529    0.0420188
H  4.30753   -4.69531   -1.71302   -0.0703241  -0.218609  -0.0967391
H  2.56838   -4.84025   -1.90861    0.132762    0.0688524  0.991692 
H  3.5056    -6.11754   -1.03896   -0.262033    0.447597  -0.0513593
H  3.81346   -6.07542    1.14144    0.174704    0.0981795  0.113381 
H  4.98777   -4.761      1.41871   -0.00455632  0.17328   -0.340084 
H  3.35536   -4.6778     2.10432    0.117959    0.0349722  0.308398 
H  4.30061   -2.34229   -1.31389   -0.0384416  -0.10227   -0.241562 
H  3.51131   -0.0929289 -1.31951   -0.0347426   0.447285  -0.300557 
H  1.9784     1.63545    0.413454  -0.0686499   1.03401   -0.355596 
H -0.631357   0.509785  -0.598403  -0.492076   -0.404209  -0.417161 
H -0.456727   3.13211   -2.43396    0.276888   -0.210126   0.663859 
H -1.30224    5.35534   -2.15628    0.0856977  -0.0585539  0.0649883
H -1.79467    4.6917     2.03618   -0.346541    0.421042   0.492799 
H -0.980242   2.47298    1.83115    0.260485    0.135375  -0.394139 
H  0.780836  -1.04361    1.85578   -0.255576    0.0231531  0.0242215
H  1.37199   -3.37296    1.66636    0.477806    0.0394849 -0.0547081
36
Energy=-232.737170214 Properties=species:S:1:pos:R:3:forces:R:3
C  5.10985  -1.01053   -4.14566   0.738058  -0.513034  -0.879184  
N  4.60414   0.187355  -3.5569    0.488466  -0.132219   0.374848  
C  4.83297   1.46387   -4.16513   0.065827  -0.068819  -0.550907  
C  3.66097   0.0633542 -2.56409  -1.02973    0.212324   0.823829  
C  2.53235  -0.762475  -2.70035   0.68037    0.561796  -0.100728  
C  1.60721  -0.903119  -1.69357  -0.493555   0.443746   1.18692   
C  1.69547  -0.170698  -0.505738  2.55705    1.48671    0.593468  
C  1.07196  -0.161929   0.833341 -2.99016   -1.13353   -0.633675  
C -0.118149  0.452147   1.05823   1.2479    -1.0008    -0.797789  
C -1.02042   0.240624   2.15844   0.0215302  0.130111   1.18975   
C -1.25049  -1.03327    2.69091   0.249869  -0.523056   0.403837  
C -2.10742  -1.22272    3.76159  -0.206422   0.0951689  0.227377  
C -2.77359  -0.140665   4.33122   0.214838   0.747561  -0.203665  
N -3.69056  -0.316051   5.42041  -0.541896   0.600345  -0.0994726 
O -4.49532   0.553455   5.70553   0.490846   0.398403  -0.570361  
O -3.65342  -1.35716    6.01129   0.356912  -1.40406    0.511216  
C -2.48078   1.15189    3.87035  -0.452988  -0.756272  -0.132061  
C -1.65067   1.32458    2.79976   0.555235   0.262266  -0.516713  
C  2.8176    0.727515  -0.385526 -0.943936  -1.0571    -0.855597  
C  3.75648   0.816145  -1.37445   0.658074   0.0739144 -0.202709  
H  5.94997  -0.778655  -4.83563  -0.396388   0.0534404  0.416181  
H  4.39523  -1.59244   -4.76873   0.0530319  0.256625   0.400081  
H  5.53662  -1.67359   -3.36988  -0.369654   0.173191  -0.210666  
H  3.93955   1.7704    -4.72282  -0.0504724  0.26009   -0.00388921
H  5.12521   2.27741   -3.48964  -0.130183  -0.386833   0.115869  
H  5.62876   1.31291   -4.88892   0.173057   0.2608    -0.0864374 
H  2.35941  -1.25791   -3.63984   0.077113  -0.228546  -0.0151331 
H  0.782054 -1.55668   -1.87765  -0.418094  -0.308478   0.165909  
H  1.41693  -0.887783   1.55874   0.354668   0.20978    0.0330762 
H -0.49009   1.0568     0.261167 -0.203764   0.599926  -0.263444  
H -0.720546 -1.93834    2.3715   -0.186042   0.646399  -0.330651  
H -2.2638   -2.20788    4.18272  -0.0358846  0.0679387 -0.0957619 
H -2.94433   2.00938    4.28847  -0.353883   0.378246   0.532848  
H -1.41586   2.35094    2.50657  -0.0701734 -0.442421  -0.151487  
H  2.89588   1.32573    0.502529  0.131672   0.0424414  0.16472   
H  4.64277   1.41406   -1.15632  -0.241287  -0.006044  -0.439597  
36
Energy=-232.574567226 Properties=species:S:1:pos:R:3:forces:R:3
C -1.10315   -4.65871   2.58152   -1.35732    -0.0209791 -0.0364988 
N  0.216085  -4.21383   2.26733    0.150583   -0.124103   0.757666  
C  1.31671   -5.10174   2.49336    0.280647   -0.1442    -0.239586  
C  0.383064  -3.06994   1.52284    0.28868     0.730934  -0.571582  
C -0.318493  -2.84432   0.32649    0.449965   -0.20667    0.461958  
C -0.167316  -1.68673  -0.399034   0.386642    0.909065  -0.102935  
C  0.752908  -0.701232 -0.0286731  1.29233     1.48157    3.02149   
C  0.875105   0.777468 -0.276921  -0.253007   -0.829672  -2.54314   
C  2.00471    1.51927  -0.410129  -0.732303   -1.83936    0.25646   
C  2.2004     2.75631  -1.11966   -0.747923    1.16662   -0.149799  
C  2.89502    2.83939  -2.33204    0.196847   -0.257848  -0.458276  
C  3.02606    4.04127  -3.00651   -0.077597    0.235241   0.037198  
C  2.47296    5.20715  -2.48315   -0.222698   -0.324985   0.106027  
N  2.63792    6.46662  -3.14963    0.0516017  -0.295353  -0.872468  
O  2.96436    6.50938  -4.3229     0.11708    -0.781336   0.0946911 
O  2.42427    7.46237  -2.51934   -0.338996    0.947646   1.11631   
C  1.69421    5.12225  -1.31902    0.80996     0.141242  -0.439537  
C  1.59006    3.93578  -0.650829  -0.44241    -0.598462   0.188801  
C  1.52301   -0.955625  1.16407   -0.791865   -0.637513  -1.22223   
C  1.32268   -2.08799   1.90226    0.128078   -0.284535   0.561081  
H -1.66711   -3.8924    3.15629    0.36913    -0.121362  -0.213198  
H -1.18706   -5.58112   3.19765    0.581576    0.528662  -0.605606  
H -1.66745   -4.7995    1.64059   -0.102164   -0.288426   0.34103   
H  2.06613   -4.96486   1.70418   -0.0144865   0.0477565  0.207229  
H  1.80886   -5.00743   3.46928   -0.112383    0.143669   0.0115376 
H  0.928964  -6.11194   2.39801    0.120027   -0.29317    0.0822142 
H -0.952566  -3.62284  -0.0606428 -0.216838    0.0109246  0.0196616 
H -0.74415   -1.59337  -1.29371   -0.234926    0.277698  -0.400782  
H -0.0311586  1.13884  -0.746153  -0.139359    0.44302    0.0391039 
H  2.90429    1.06911  -0.0532543  0.689085   -0.29552    0.0106479 
H  3.29937    1.97378  -2.86984   -0.15887     0.127636   0.712827  
H  3.54568    4.09431  -3.95494    0.00254428 -0.0184984  0.116562  
H  1.23261    5.97812  -0.895442  -0.262533    0.694587  -0.00172877
H  0.935607   3.90771   0.224051   0.40722    -0.173734  -0.206607  
H  2.25904   -0.231016  1.45704   -0.0398986   0.0490469  0.231951  
H  1.84429   -2.14787   2.85879   -0.0764129  -0.399589  -0.310478  
36
Energy=-232.772366994 Properties=species:S:1:pos:R:3:forces:R:3
C -3.77067  -2.83342   -0.697744  -0.352821  -1.5819    -0.0168741
N -3.34481  -1.86269    0.25903   -0.561982   0.234837  -1.30341  
C -4.12033  -1.65708    1.44521    0.166501   0.562495   0.27498  
C -2.07747  -1.34526    0.129678   1.01641    0.612657   0.431569 
C -0.945433 -2.16305   -0.0255177 -0.801531   0.317936   0.188331 
C  0.315592 -1.63891   -0.181552   0.767145   1.0499     0.142467 
C  0.553587 -0.262605  -0.115671  -2.35192    1.62643    0.0162252
C  1.67465   0.651474  -0.357771   2.57333   -1.4547     0.448027 
C  2.78356   0.620233   0.4254    -1.53137   -0.310362  -0.904492 
C  4.05024   1.24743    0.157185   0.783934   0.798878  -0.0338806
C  4.20586   2.63243    0.02743   -0.0314853  0.535972   0.118628 
C  5.43838   3.19563   -0.255911   0.324007  -0.0427303 -0.227788 
C  6.55922   2.38781   -0.429813  -0.342062  -0.259309   0.0358451
N  7.83534   2.94878   -0.768275  -0.163262   0.885007  -0.365612 
O  7.90594   3.94024   -1.47325   -0.82454   -0.0841796  0.0483437
O  8.81419   2.42674   -0.316908   0.862029  -1.04649    0.620245 
C  6.43804   1.00737   -0.209489  -0.0403789  0.79095   -0.371283 
C  5.21332   0.460783   0.0480983 -0.632262  -0.393401   0.589671 
C -0.59612   0.579227   0.107704   0.760173  -1.43799   -0.234539 
C -1.84986   0.0450799  0.208423  -0.60947    0.069256  -0.122718 
H -3.49311  -3.85088   -0.346511  -0.157398  -0.0399285 -0.140876 
H -3.34588  -2.77166   -1.72403   -0.155669   0.592663   0.808674 
H -4.87494  -2.83223   -0.762535   0.447813   0.164492  -0.117332 
H -4.11999  -0.584981   1.67715   -0.176714  -0.100694   0.076058 
H -5.15827  -2.00963    1.40158    0.413126   0.0574572 -0.390417 
H -3.61722  -2.16411    2.26359   -0.0663423 -0.222199   0.513469 
H -1.0622   -3.23122    0.0325697 -0.046958  -0.130075  -0.227212 
H  1.12025  -2.33195   -0.3004     0.507573  -0.130246  -0.14476  
H  1.73033   1.18075   -1.30056   -0.360598   0.165998   0.127962 
H  2.73576  -0.0201667  1.27796    0.143731  -0.377574   0.476624 
H  3.41045   3.36161    0.221419   0.0176451 -0.722459  -0.182591 
H  5.55606   4.2692    -0.333052  -0.0489078 -0.0941197 -0.0552011
H  7.26803   0.354095  -0.306218   0.706288  -0.182595  -0.0379388
H  5.17578  -0.611031   0.258625  -0.225678   0.365113  -0.229747 
H -0.440817  1.6381     0.193124  -0.0465509  0.186495  -0.0891937
H -2.68157   0.750533   0.242952   0.0382024 -0.405591   0.278741 
36
Energy=-232.825319851 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91072   -0.157334  -0.118759   0.758603   -0.984674   0.869436  
N  5.95019   -0.314168  -1.16353   -0.539161    0.747567   0.134608  
C  6.37173   -0.619678  -2.49822    0.740701    0.153221  -0.0483471 
C  4.61983   -0.420808  -0.832773  -1.12425    -0.207446   0.0397825 
C  4.15871   -1.32333    0.140457   0.160619    0.168008  -0.576452  
C  2.8309    -1.40599    0.485911  -0.498945    0.0289904 -0.353691  
C  1.85216   -0.651446  -0.168247   0.245641    3.48561   -0.10352   
C  0.532325  -0.29545    0.423494  -0.361764   -2.10294   -0.805621  
C -0.312718   0.767386   0.440697   1.34221    -0.781051  -0.713687  
C -1.71611    0.745681   0.754901  -0.0626014  -0.16416    0.518876  
C -2.30781   -0.31446    1.45151   -0.345863   -0.504499   0.582475  
C -3.66334   -0.324576   1.73259   -0.114424    0.118437   0.0427425 
C -4.47753    0.725239   1.31536    0.349175    0.18363    0.140613  
N -5.89013    0.706736   1.56419   -0.0225263  -0.292242   0.90353   
O -6.33719    0.186175   2.57123    0.764039   -0.311367   0.0789475 
O -6.60272    1.23598    0.760116  -0.46683     0.799698  -1.22709   
C -3.88358    1.83781    0.700332  -0.334662   -0.874759  -0.101632  
C -2.54942    1.82704    0.408892   0.816456    0.315309   0.0714348 
C  2.31125    0.230651  -1.21302   -0.209766   -1.03265    1.16192   
C  3.64113    0.338996  -1.50798    0.322306    0.224426  -0.296757  
H  6.5489    -0.637813   0.816046   0.107395    0.214668  -0.468916  
H  7.18177    0.876238   0.190706  -0.299296   -0.26054   -0.68816   
H  7.83074   -0.704597  -0.397467  -0.179298    0.366152   0.149782  
H  6.62698   -1.68446   -2.56352   -0.0713559  -0.149014  -0.193109  
H  5.67022   -0.373569  -3.30497   -0.0465998   0.0100349  0.583749  
H  7.28848   -0.0582565 -2.65413    0.195697    0.106587  -0.389951  
H  4.8577    -2.00663    0.59047    0.114934    0.0305569  0.212692  
H  2.56684   -2.11477    1.24078   -0.318229   -0.161977   0.414535  
H  0.130402  -1.2711     0.665656  -0.636829   -0.0412248  0.774906  
H  0.0833599  1.68553    0.0673477  0.0787585   0.659882  -0.104251  
H -1.74934   -1.14855    1.89244    0.0663956   0.491365  -0.52929   
H -4.11063   -1.13717    2.29113    0.0447591   0.0366582 -0.092984  
H -4.45835    2.67216    0.386487  -0.580105    0.445946  -0.0123235 
H -2.12324    2.73387   -0.0276242  0.00216365 -0.4548     0.0144607 
H  1.57962    0.800593  -1.75386   -0.0827873   0.200102   0.00574605
H  3.92406    1.12072   -2.2147     0.185438   -0.463505   0.00554673
36
Energy=-232.58117106 Properties=species:S:1:pos:R:3:forces:R:3
C -0.659811   4.75436    2.92164  -1.29495     0.191354  -0.0369161 
N  0.589824   4.08699    2.74876   0.36246     0.726509  -0.23164   
C  1.71553    4.47977    3.54263  -0.00563597  0.217657   0.387606  
C  0.632569   2.91206    2.03578   0.206305   -0.935348  -0.411488  
C -0.261967   1.85551    2.27635   0.539602    0.438389  -0.00316895
C -0.231488   0.694118   1.54185   0.378666   -0.544753  -0.821272  
C  0.743115   0.466577   0.565342  1.83646     1.74538   -2.11452   
C  0.891836  -0.411909  -0.641643 -1.11941    -1.90758    1.88423   
C  1.95889   -1.20193   -0.926731 -0.29241     0.662253   0.639508  
C  2.03086   -2.36922   -1.76681  -0.646718    0.0809129 -0.47215   
C  3.20739   -3.07483   -2.04455   0.528128   -0.254756   0.260503  
C  3.19849   -4.20357   -2.84609  -0.243004   -0.31868   -0.0920906 
C  2.00867   -4.66011   -3.40733  -0.531256    0.523288   0.214004  
N  1.9777    -5.80561   -4.27034  -0.182622    0.109609  -0.997278  
O  1.47703   -5.73452   -5.37905  -0.282753    0.739609   0.42597   
O  2.48761   -6.81415   -3.87377   0.75962    -0.911233   0.876329  
C  0.808996  -4.01972   -3.06163   0.756924    0.01096   -0.537398  
C  0.832571  -2.89466   -2.28786  -0.221667    0.218726   0.423883  
C  1.70443    1.52162    0.357594 -0.952008   -0.715182   1.00125   
C  1.62781    2.69114    1.0602    0.138958    0.627936   0.0367415 
H -1.03734    5.17125    1.96284   0.278621   -0.215156   0.167111  
H -0.669826   5.61987    3.62043   0.405944   -0.8331    -0.246167  
H -1.4198     4.01884    3.24575   0.0243032   0.460381   0.130597  
H  1.88301    3.73954    4.33459   0.234964   -0.0465293  0.0329141 
H  2.65677    4.63918    3.0021   -0.289569   -0.139366  -0.131636  
H  1.43262    5.41053    4.02594   0.251556    0.164959   0.0746848 
H -0.956516   1.93665    3.09429  -0.203144    0.0281938 -0.0238368 
H -0.952227  -0.0560953  1.78602  -0.281686   -0.443213  -0.0958318 
H -0.0664445 -0.673492  -1.07217  -0.0569606   0.164967  -0.264982  
H  2.85248   -0.995418  -0.380737  0.626605    0.128151   0.26251   
H  4.18073   -2.84986   -1.59286  -0.584051    0.394947  -0.156161  
H  4.10869   -4.7574    -3.03884  -0.0428132   0.125573  -0.00393481
H -0.125145  -4.34527   -3.44427  -0.481206   -0.464064  -0.302725  
H -0.12913   -2.45808   -2.00671   0.482733   -0.0547241 -0.180924  
H  2.4831     1.36368   -0.364462  0.0351735   0.134631  -0.157536  
H  2.30486    3.49082    0.755693 -0.135165   -0.110697   0.463822  
36
Energy=-232.90130737 Properties=species:S:1:pos:R:3:forces:R:3
C  5.6892    0.42368   -3.55837    0.985541   0.561023  -0.290049  
N  4.52641  -0.403776  -3.56773    0.295664   0.248451   0.348087  
C  4.39577  -1.4523    -4.53572    0.0622947  0.375581  -0.863858  
C  3.71628  -0.395454  -2.45676   -0.736804  -0.397729   0.782233  
C  4.22702  -0.530555  -1.15474   -0.171005  -0.167144  -0.506155  
C  3.41471  -0.494222  -0.0465514 -0.605371  -0.0742264  0.219271  
C  2.02398  -0.399664  -0.156573  -2.24679    2.54527   -1.66233   
C  1.05865   0.156019   0.848559   1.1926    -2.51093    0.753947  
C -0.248321  0.524122   0.830034   1.04105   -0.762685  -0.628519  
C -1.1495    0.574676   1.94986    0.368492   0.480568   0.371454  
C -0.802926  0.0517174  3.20112    0.260611  -0.0246054  0.922518  
C -1.67811   0.106301   4.27241   -0.0591815 -0.0100774 -0.0110279 
C -2.93866   0.679176   4.12426    0.110997   0.0986816 -0.141291  
N -3.87298   0.703491   5.21243    0.716756  -0.216049   0.525452  
O -3.56679   0.249794   6.30118    0.651707  -0.251095  -0.286525  
O -4.94488   1.20071    5.0169    -1.29172    0.658884  -0.640504  
C -3.26355   1.29138    2.90422    0.121719  -0.686975   0.389937  
C -2.40115   1.21226    1.84826    0.372882   0.259389  -0.608152  
C  1.48788  -0.325186  -1.49353    1.02165   -0.293998   1.0024    
C  2.31344  -0.309921  -2.58236   -0.0751671  0.0270438 -0.548969  
H  5.90641   0.81327   -4.57654   -0.319586  -0.242759   0.319677  
H  6.63636  -0.0681521 -3.24455   -0.405464   0.0211917  0.136695  
H  5.51926   1.31684   -2.9283     0.0457245 -0.565216  -0.143642  
H  5.27535  -1.42038   -5.19033   -0.165691  -0.133417   0.158424  
H  4.26925  -2.47604   -4.16227    0.113497   0.326567   0.336319  
H  3.53232  -1.19686   -5.14329   -0.309873  -0.328506  -0.408143  
H  5.27807  -0.721062  -1.02434    0.173421   0.196889   0.00154133
H  3.88603  -0.597738   0.906889   0.0336812  0.0873694  0.542704  
H  1.49631  -0.125298   1.79798   -0.121645   0.596736   0.624737  
H -0.681124  0.663092  -0.135687  -0.441186   0.401848  -0.390945  
H  0.187716 -0.348081   3.44772   -0.456168   0.0768839 -0.565404  
H -1.3952   -0.280272   5.24342   -0.0497435 -0.0328959 -0.106955  
H -4.20176   1.76175    2.75084   -0.618347   0.327564   0.209556  
H -2.67663   1.74363    0.933771   0.198311  -0.375439   0.177395  
H  0.421587 -0.282216  -1.61102   -0.0584899  0.117572  -0.106705  
H  1.84553  -0.11807   -3.54924    0.365632  -0.333769   0.0868244 
36
Energy=-233.559626867 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7929    1.24084    0.80926   -0.380709   0.0288662 -0.238472  
N  6.10104   0.249553   0.0131177  2.01533    0.0276127 -0.0974862 
C  6.8827   -0.624271  -0.823474   0.350453  -0.274821   0.484659  
C  4.75205   0.0901987  0.0544694 -1.54445   -0.0570762  0.218559  
C  3.87711   1.12496   -0.342047   0.0015454 -0.572267  -0.0712849 
C  2.50685   0.941794  -0.300363   0.645928   0.443237  -0.113764  
C  1.92625  -0.238954   0.153874   0.0860868 -0.0357918 -0.437716  
C  0.519002 -0.501731   0.115421  -0.410173   0.253594   0.305347  
C -0.458375  0.402863  -0.0716522 -0.114063   0.489796  -0.0990703 
C -1.88433   0.18035   -0.100738  -0.216512  -0.0189011  0.0933476 
C -2.45996  -1.10079   -0.261631  -0.0186396  0.766718  -0.00156024
C -3.82136  -1.26104   -0.30553   -0.305863   0.163772   0.196987  
C -4.64459  -0.143978  -0.14158    0.141402   0.224019   0.200235  
N -6.06236  -0.304326  -0.0782901  0.358494   0.36394   -0.116134  
O -6.50354  -1.42575   -0.0674018 -0.310401  -0.768978  -0.0152404 
O -6.74116   0.698969  -0.0309846 -0.226847   0.292812   0.0240729 
C -4.11135   1.13648    0.0356165  0.405331  -0.605908  -0.11343   
C -2.73897   1.2956     0.0427507 -0.481805  -0.613913  -0.236445  
C  2.79184  -1.26815    0.515471   0.270068  -0.122036   0.392667  
C  4.15845  -1.11431    0.487836   0.148895   0.0386905  0.105476  
H  6.88926   0.877523   1.82766    0.200616  -0.116131   0.3915    
H  6.152     2.10433    0.835453  -0.0772793  0.673142   0.128869  
H  7.79028   1.53052    0.449443  -0.476918  -0.313878  -0.223111  
H  7.90209  -0.874681  -0.456377  -0.647589   0.487999   0.00159283
H  6.35317  -1.5439    -0.922312  -0.364519  -0.91349   -0.0670327 
H  6.93096  -0.209163  -1.81646    0.414711   0.334729  -0.58476   
H  4.29303   2.00068   -0.826157  -0.0567278  0.0477251  0.348683  
H  1.90081   1.74271   -0.671205  -0.302402   0.192307  -0.0786862 
H  0.242132 -1.5104     0.353449  -0.0741794 -0.38074   -0.0517521 
H -0.200213  1.45185   -0.194361   0.0977915 -0.147529  -0.00297203
H -1.82282  -1.94361   -0.384633   0.307028  -0.405762  -0.0583317 
H -4.29665  -2.22658   -0.423102   0.138937   0.0572097 -0.0351765 
H -4.77814   1.96397    0.171768  -0.136333   0.191361   0.00499302
H -2.3751    2.29601    0.140914   0.443729   0.195683   0.0953965 
H  2.36529  -2.1759     0.91592    0.0543432 -0.141503  -0.0899191 
H  4.76585  -1.93256    0.867514   0.0647213  0.215512  -0.26004   
36
Energy=-233.450817138 Properties=species:S:1:pos:R:3:forces:R:3
C -0.975324   4.52107    2.86212    0.276686  -0.364796   0.09453  
N -0.524962   3.21825    3.3042    -0.607887   1.52409    0.886455 
C -0.557303   2.90984    4.71074   -0.476196   0.216522   0.120774 
C -0.0860363  2.2731     2.43189    0.526649  -1.11162   -1.08219  
C  1.04743    2.49261    1.61915   -0.257727  -0.44654    0.370577 
C  1.48396    1.51592    0.742569   0.0412511  0.450277   0.0231206
C  0.825304   0.298545   0.595057  -0.160364  -0.237909   0.548294 
C  1.21776   -0.814301  -0.22208    0.520788   0.26981   -0.852543 
C  1.895     -0.695457  -1.37784   -0.0726622  0.169113  -0.359462 
C  2.33866   -1.7569    -2.25084    0.293029  -0.145264  -0.17919  
C  1.97103   -3.11249   -2.09029    0.523861   0.670945  -0.17781  
C  2.47479   -4.08205   -2.91927    0.277275  -0.0956184 -0.428162 
C  3.32587   -3.71092   -3.96347   -0.177767   0.451981  -0.0964583
N  3.77295   -4.68637   -4.90606    0.13662   -0.256871   0.493859 
O  3.83513   -4.3696    -6.06715    0.0613692  0.345552  -0.585468 
O  4.07484   -5.77942   -4.47745   -0.0791093 -0.338636   0.177629 
C  3.69895   -2.37813   -4.16292   -0.541852  -0.343955   0.404395 
C  3.21635   -1.41131   -3.30203   -0.0954588 -0.819907  -0.0193007
C -0.274046   0.0731117  1.41959   -0.507199   0.259695   0.240653 
C -0.733489   1.02653    2.2982    -0.148453   0.160527   0.0464227
H -1.97631    4.68636    3.24829   -0.243471   0.148085   0.174115 
H -1.04846    4.4727     1.79003    0.0595552  0.202357  -0.488022 
H -0.3471     5.375      3.15244    0.104974  -0.268052   0.0575162
H -1.16997    3.58563    5.34682    0.460926  -0.149089  -0.774639 
H -0.962195   1.92985    4.81827   -0.488611  -0.913848   0.275008 
H  0.450759   2.85001    5.08611    0.563499   0.296963   0.435674 
H  1.65926    3.3674     1.80531   -0.253361   0.0394414 -0.266023 
H  2.38359    1.72113    0.199571   0.305535  -0.0876556 -0.295346 
H  0.913163  -1.79355    0.0926039 -0.0971321 -0.166995   0.269356 
H  2.10742    0.294443  -1.77415    0.119135  -0.0472164  0.286777 
H  1.32178   -3.38248   -1.29217   -0.362095  -0.145514   0.319765 
H  2.21222   -5.12837   -2.8285    -0.0126654  0.116162   0.103851 
H  4.34242   -2.13484   -4.9843     0.167004   0.0743323 -0.167905 
H  3.55847   -0.411969  -3.46676   -0.117773   0.430174   0.186159 
H -0.829263  -0.844014   1.28947   -0.0117928 -0.0637115  0.161394 
H -1.64849    0.809786   2.84447    0.273421   0.17717    0.0961941
36
Energy=-232.242321264 Properties=species:S:1:pos:R:3:forces:R:3
C -1.21745    1.36841     5.16324  -0.171337   -0.433916  -0.324825   
N -1.35267    0.324029    4.16986  -0.91844     0.176308   0.570186   
C -2.44913   -0.608988    4.23094  -0.305286    0.326277   0.0190168  
C -0.487231   0.208057    3.1285    1.33195    -0.0276559 -1.38961    
C  0.887559  -0.0352315   3.33882  -0.698187   -0.0434129 -0.404276   
C  1.75211   -0.157903    2.26626   0.413471   -0.302542  -0.465349   
C  1.32778   -0.0214472   0.947573 -1.58122    -0.931036  -2.21881    
C  1.75649   -0.463531   -0.453466  2.46533     0.972249   1.18793    
C  1.76844    0.252489   -1.59177  -1.56107    -0.3169     1.00003    
C  2.47623    0.00303105 -2.83309   1.18023    -0.494808  -0.69224    
C  2.16922   -0.945725   -3.83516   0.342011    0.653633   0.967965   
C  2.99186   -1.11687    -4.91913   0.413883    0.432053  -0.45887    
C  4.12228   -0.306275   -5.05136  -0.26241     0.268856   0.31638    
N  4.93136   -0.395376   -6.22492   0.346985   -0.0229614  0.248192   
O  4.39876   -0.722623   -7.25526  -0.371849   -0.266374  -0.479203   
O  6.10907   -0.128743   -6.11756   0.189884    0.145892   0.0821252  
C  4.44933    0.653568   -4.08852  -0.462152   -0.571293  -0.210704   
C  3.63573    0.795796   -2.98099  -0.159557   -0.576484  -0.644563   
C -0.0335219  0.188224    0.742324 -0.905221    0.871773   0.831883   
C -0.916653   0.317951    1.7889   -0.266474    0.313513   0.319564   
H -2.1994     1.79497     5.34283  -0.228364    0.0976948  0.167002   
H -0.609582   2.13689     4.71941   0.398134    0.359313   0.0111656  
H -0.788389   1.06867     6.12979   0.00878235 -0.216965  -0.18682    
H -3.01585   -0.810299    3.29556   0.471315    0.562229   0.388807   
H -2.0557    -1.54214     4.56309   0.278361   -1.17395    0.203459   
H -3.11475   -0.280397    5.01174  -0.541311    0.20873    0.0768109  
H  1.22516   -0.280952    4.33876   0.0759525   0.394113  -0.118042   
H  2.76994   -0.401953    2.49153   0.482748   -0.0728918 -0.0783731  
H  2.36191   -1.34748    -0.400167  0.429764   -0.399494  -0.185203   
H  1.07405    1.08066    -1.71023   0.325713    0.422665   0.376911   
H  1.30544   -1.55636    -3.72367  -0.466809   -0.297304   0.107451   
H  2.78611   -1.83015    -5.7071   -0.0661487   0.0159274  0.147956   
H  5.31749    1.26393    -4.23562   0.226205    0.116855   0.000920479
H  3.94459    1.5131     -2.25097  -0.24182     0.184956   0.399598   
H -0.378368   0.344754   -0.269058 -0.259974   -0.154115   0.149961   
H -1.94805    0.567006    1.55054   0.0869085  -0.220936   0.283579   
36
Energy=-232.52313432 Properties=species:S:1:pos:R:3:forces:R:3
C  3.67917    0.176745    5.37356   -0.102637    0.245088   -0.403659 
N  3.78792    0.799565    4.07147    0.597035    0.974156    0.17362  
C  4.69213    1.90176     3.85893    0.453914   -0.15508     0.101003 
C  3.09456    0.358366    2.98912   -1.18332    -0.975282   -1.23458  
C  1.68318    0.3832      2.96014    0.590899   -0.054514   -0.147717 
C  0.994739  -0.0629587   1.84664    0.184491    0.33053     0.648603 
C  1.642     -0.57833     0.72725   -0.387335    2.93843    -0.270283 
C  0.872341  -0.57854    -0.542585  -0.237363   -1.67078    -0.08424  
C  0.220042   0.243984   -1.38313    0.339468    0.220472    1.67519  
C -0.533043  -0.118204   -2.56201   -0.00536006 -0.143614   -0.763374 
C -1.0692    -1.40339    -2.80567    0.531166    0.878838   -0.0470104
C -1.70907   -1.68788    -3.98494   -0.256696    0.25446    -0.599908 
C -1.87017   -0.675334   -4.93426    0.0832595   0.407248    0.514561 
N -2.62975   -0.91805    -6.11915    0.232613   -0.443139   -0.363698 
O -3.55132   -0.181561   -6.36543   -0.288272    0.486883    0.0161257
O -2.29409   -1.85144    -6.81609    0.0447395  -0.280053    0.0402845
C -1.36724    0.611951   -4.7215    -0.227864   -0.69243     0.357239 
C -0.692174   0.881771   -3.54665   -0.306674   -0.741281   -0.140406 
C  3.03442   -0.57337     0.746727  -0.0369613  -0.563636   -0.212914 
C  3.74624   -0.139321    1.8408     0.0225726  -0.266411    0.465662 
H  4.162     -0.795203    5.34875    0.296551   -0.315871    0.104453 
H  2.6291     0.00981152  5.5365    -0.519751   -0.125788    0.437696 
H  4.09784    0.749723    6.21294   -0.121387    0.112449   -0.601825 
H  4.70032    2.39568     2.86263   -0.301104   -0.896402    0.546063 
H  4.43087    2.64786     4.57375   -0.236692    1.00667     0.612116 
H  5.68392    1.57765     4.12723    0.874738   -0.0160153  -0.20833  
H  1.15579    0.900517    3.75292    0.00609167 -0.367761    0.071201 
H -0.0709156  0.0387655   1.86457   -0.397068   -0.0172245  -0.197075 
H  0.821469  -1.63518    -0.720524  -0.246506   -0.728578   -1.1431   
H  0.158766   1.30491    -1.15344    0.360546   -0.00796791 -0.0487106
H -0.940873  -2.16566    -2.07499    0.0079789  -0.342601    0.404441 
H -2.13526   -2.65868    -4.20377    0.117238    0.0334371   0.130271 
H -1.52496    1.36281    -5.46931    0.00620359  0.197832   -0.155649 
H -0.290046   1.86684    -3.44281    0.213452    0.238666    0.363988 
H  3.55749   -1.01208    -0.0900883  0.10417     0.211596   -0.174462 
H  4.82798   -0.247633    1.81404   -0.212135    0.267674    0.134414 
36
Energy=-233.057978331 Properties=species:S:1:pos:R:3:forces:R:3
C -0.670796 -0.516733    5.37583  -0.64262   -0.188058  -0.0513633 
N -1.36154  -0.0682414   4.18444  -0.139126  -0.974937   1.02584   
C -2.74421   0.330642    4.24675   0.060314   0.212945   0.57622   
C -0.712129 -0.00204586  2.99248   0.850068   0.141893  -1.52278   
C -0.178733 -1.15739     2.38081  -0.351215   0.570686  -0.15941   
C  0.472443 -1.0717      1.16364   0.118114  -0.242309   0.187062  
C  0.659902  0.138701    0.502281 -0.617749   0.579662   0.0502829 
C  1.24549   0.41188    -0.785745  1.0683    -1.11491   -0.758524  
C  2.35673  -0.204921   -1.22536   1.85859   -0.94756    0.70438   
C  3.14659  -0.131701   -2.44611  -1.57038    1.00066   -0.928078  
C  4.46501  -0.570919   -2.70577  -0.988503   0.409729   0.414266  
C  5.02078  -0.433565   -3.95208  -0.18749    0.108077  -0.448556  
C  4.25093   0.106146   -4.98574  -0.381864  -0.137647   0.0635201 
N  4.7679    0.156723   -6.31617   0.373903   0.0832118  0.497397  
O  3.9919    0.327385   -7.22229  -0.499336   0.10325   -0.523928  
O  5.96612   0.0352974  -6.45458   0.400828  -0.114289  -0.0549174 
C  2.93814   0.536818   -4.77034   0.363418  -0.262392   0.432783  
C  2.39688   0.428672   -3.50379   1.01584    0.0500425 -0.968105  
C  0.106369  1.27173     1.09311  -0.150685   0.272539   0.60071   
C -0.543438  1.21817     2.30429  -0.0158968  0.0221144  0.25821   
H -1.38751  -1.05015     5.99245  -0.0363656 -0.283137   0.215818  
H -0.395397  0.378519    5.90474   0.533218   0.405401   0.615618  
H  0.213869 -1.1553      5.2426   -0.400541   0.32893   -0.447359  
H -3.24835   0.200207    5.22933   0.688933  -0.233735  -0.606231  
H -2.78629   1.36919     4.0111   -0.303637   1.17213   -0.0700961 
H -3.30004  -0.16606     3.46893  -0.385524  -0.521816  -0.181     
H -0.424171 -2.12698     2.79783   0.316824   0.138681   0.0965589 
H  0.800056 -1.99182     0.725084  0.23174   -0.239161  -0.319876  
H  0.777843  1.13667    -1.42348  -0.263343   0.288048   0.0963656 
H  2.91243  -0.851337   -0.550507 -0.461186  -0.160611   0.540984  
H  5.04082  -0.980861   -1.91091   0.27463   -0.273299   0.455719  
H  6.02494  -0.762183   -4.18798  -0.0851482  0.0288118  0.149312  
H  2.37793   0.931728   -5.5938   -0.115293   0.115779  -0.199898  
H  1.40515   0.806428   -3.37484  -0.246279  -0.089726   0.255319  
H  0.280114  2.22831     0.622903 -0.165153   0.0664175 -0.00967121
H -0.87159   2.15779     2.74253  -0.147386  -0.315416   0.0134331 
36
Energy=-232.421529528 Properties=species:S:1:pos:R:3:forces:R:3
C  6.50668   1.71451  -2.17813  -0.356019   0.134711   0.398915  
N  5.33773   2.18799  -1.46768   1.10973    0.881274   0.469866  
C  5.22754   3.58135  -1.11737   0.260685   0.0600934 -0.402765  
C  4.32274   1.35937  -1.10707  -1.10813   -1.34727    0.477101  
C  4.53323   0.282753 -0.218208 -0.400241   0.270657  -0.397118  
C  3.48632  -0.545574  0.143393  0.0555218 -0.208975   0.226003  
C  2.19951  -0.384365 -0.362292 -3.00574    2.5225     1.65939   
C  0.85789  -0.679959  0.361255  2.45242   -2.39404   -0.96046   
C -0.418732 -0.2622    0.426566  0.773099   0.872058  -0.51343   
C -1.5718   -1.00404   0.878187 -0.127949  -0.086874   0.495681  
C -1.53951  -2.3903    1.15348  -0.343327   0.715226  -0.224656  
C -2.67132  -3.05677   1.54826  -0.47171    0.050108   0.13444   
C -3.85793  -2.34006   1.72349   0.143389   0.426338   0.147444  
N -5.0197   -2.99017   2.24071   0.216954  -0.34337   -0.425115  
O -5.7691   -2.35008   2.93428  -0.375037   0.48405    0.33111   
O -5.18914  -4.15241   1.94056   0.0726972 -0.385704  -0.0130714 
C -3.92411  -0.965384  1.47614   0.579095  -0.491844   0.025387  
C -2.78895  -0.307018  1.04399  -0.10145   -0.770673   0.0497691 
C  1.98846   0.696335 -1.21481   0.582643   0.482727  -1.01944   
C  3.01043   1.53485  -1.59499   0.184157  -0.0373065 -0.469399  
H  6.46966   2.0887   -3.19648   0.117604   0.223427  -0.349087  
H  6.42177   0.643273 -2.22615   0.167701  -0.47474    0.00486973
H  7.47787   1.99005  -1.74336  -0.348436   0.0590167  0.173111  
H  5.98975   3.98568  -0.415809 -0.311407  -0.641217  -0.138494  
H  5.32361   4.12588  -2.02848   0.263456   0.924772  -0.864264  
H  4.23426   3.7917   -0.757072 -0.217914  -0.0730566  0.439954  
H  5.48412   0.2117    0.296569 -0.0293924 -0.240475  -0.307811  
H  3.69913  -1.30544   0.867003 -0.0959251 -0.32133    0.357108  
H  1.09754  -1.65114   0.748691 -0.639298  -0.810349   0.758203  
H -0.661577  0.761149  0.151122  0.0901886 -0.0703169 -0.262868  
H -0.630039 -2.92481   1.01717   0.442363  -0.243242  -0.0221399 
H -2.68269  -4.11603   1.77148   0.0950862  0.085722  -0.0832727 
H -4.85039  -0.451428  1.63658  -0.204614   0.132277   0.0110127 
H -2.89437   0.734817  0.828764  0.309294   0.366989  -0.0965768 
H  1.01012   0.813323 -1.65696  -0.0313859  0.193306   0.11268   
H  2.78518   2.30288  -2.3312    0.251883   0.0555253  0.277923  
36
Energy=-232.029875491 Properties=species:S:1:pos:R:3:forces:R:3
C  5.81972   3.78969    0.00797087 -0.285867   0.469595   0.409288  
N  4.37661   3.74182    0.120648    0.73984    0.647654   0.280962  
C  3.61858   4.95708    0.272235    0.453955   0.237121  -0.472529  
C  3.71555   2.55626    0.0549514  -0.821436  -1.58747   -0.136454  
C  3.93408   1.53889    1.00924    -0.24209    0.289044  -0.545561  
C  3.24632   0.341523   0.930615    0.0904468 -0.0902222  0.140103  
C  2.34075   0.067857  -0.0904858  -3.64541    1.37513    0.677445  
C  1.09805  -0.829308   0.0882293   1.99928   -1.34816   -0.237402  
C -0.237303 -0.882525  -0.0619838   1.40354    2.09461    0.874865  
C -1.13899  -2.01616    0.0247821  -0.104611  -1.55985   -0.55069   
C -1.67314  -2.62508    1.18342     0.67975    0.527375  -0.972006  
C -2.45403  -3.7489     1.09245    -0.601399  -0.282457  -0.509621  
C -2.75969  -4.26596   -0.169145    0.170204   0.545137  -0.175322  
N -3.65754  -5.36924   -0.297583   -0.138568  -0.13091    0.436639  
O -3.38513  -6.23234   -1.09332     0.155446  -0.270557  -0.547166  
O -4.6388   -5.37916    0.414202   -0.0675534  0.0989716  0.209946  
C -2.26253  -3.68132   -1.33805    -0.0429509 -0.0790512  0.779606  
C -1.447    -2.57068   -1.23713    -0.347359  -0.446363   0.732226  
C  2.10491   1.08441   -1.01257     0.489013   0.474949  -0.563997  
C  2.77606   2.28403   -0.962038    0.429945  -0.0135203 -0.313856  
H  6.1629    4.67297    0.537568    0.21006    0.0995281  0.212656  
H  6.02572   3.94123   -1.03686     0.581345  -0.0544606 -0.695979  
H  6.38755   2.92338    0.375692   -0.639102   0.111691  -0.0586762 
H  4.02077   5.85581   -0.244662    0.122919  -0.70063    0.300097  
H  2.64156   4.78542   -0.117432   -0.80823   -0.104939  -0.441291  
H  3.48135   5.15584    1.32216     0.138982   0.465743   0.656039  
H  4.52531   1.76838    1.88789     0.201152  -0.191208  -0.270056  
H  3.41282  -0.363982   1.71854    -0.10844   -0.370658   0.281288  
H  1.627    -1.74287    0.278894   -0.540506  -1.35841    0.329974  
H -0.804699  0.0419824 -0.135703    0.158674   0.242801  -0.381706  
H -1.43397  -2.22171    2.13815     0.163248   0.250929   0.477746  
H -2.88303  -4.23885    1.95726     0.123846   0.127856  -0.00509166
H -2.5328   -4.10122   -2.28595    -0.0110617 -0.114218  -0.236613  
H -1.05709  -2.18021   -2.15275     0.242709   0.416645  -0.0984538 
H  1.44282   0.878148  -1.84045    -0.216318   0.139062   0.0768055 
H  2.60147   2.99389   -1.76716     0.0665462  0.0892403  0.336782  
36
Energy=-232.546520978 Properties=species:S:1:pos:R:3:forces:R:3
C -2.90178  -4.06285     0.193368   0.263394   0.293913   -0.243803  
N -2.7386   -2.85936    -0.594183  -1.54652   -1.48257    -0.11151   
C -3.82266  -2.43958    -1.44456   -0.447863  -0.0346489   0.351974  
C -1.60985  -2.10419    -0.543979   1.54159    0.917081    0.135992  
C -0.357572 -2.62719    -0.933511  -0.635162   0.596803   -0.0238412 
C  0.779291 -1.84115    -0.88286    0.46122    0.354647   -0.0230524 
C  0.756636 -0.526469   -0.426028  -1.14631    1.11034    -0.120515  
C  1.65741   0.652473   -0.390467   2.4104    -1.21881     0.485437  
C  2.51951   0.877551    0.616848  -1.5066    -0.0455841   0.125203  
C  3.59418   1.84646     0.691978   1.12625    0.661772   -0.371534  
C  3.48025   3.25334     0.612819   0.108479  -1.21225    -0.203128  
C  4.59568   4.05136     0.607748   0.754038   0.0440675   0.363205  
C  5.85631   3.46116     0.729745  -0.350276  -0.451919    0.193279  
N  7.02558   4.27445     0.835632  -0.100463   0.471457    0.0214854 
O  7.98446   3.97814     0.168476   0.454433  -0.358335   -0.241969  
O  6.98011   5.22712     1.58394   -0.18141    0.132371    0.0843588 
C  6.00716   2.07434     0.826156  -0.457422   0.638766   -0.16066   
C  4.88134   1.27416     0.794343  -0.0797158  0.863895   -0.00456788
C -0.484558 -0.00409427 -0.0713456 -0.802205  -0.551235    0.431197  
C -1.6316   -0.762394   -0.107957  -0.340268  -0.312687    0.178844  
H -3.50411  -3.83153     1.06636   -0.345109  -0.0554982   0.326356  
H -1.92086  -4.33326     0.542279   0.385345  -0.37138     0.179326  
H -3.35883  -4.91705    -0.325868   0.167267   0.384734   -0.174137  
H -4.79703  -2.95125    -1.2851     0.926179   0.0233486   0.0902851 
H -3.98512  -1.40052    -1.27176   -0.407012   1.02732     0.125401  
H -3.51972  -2.5183     -2.47544   -0.0494437 -0.350907   -0.691053  
H -0.326729 -3.59526    -1.41944    0.100668  -0.00101926  0.374144  
H  1.6856   -2.27819    -1.24877    0.480301  -0.0317515  -0.0549692 
H  1.75036   1.24055    -1.2828    -0.0431782  0.0620891  -0.394579  
H  2.36888   0.379334    1.5714     0.170218  -0.522949   -0.260509  
H  2.51508   3.6909      0.521114  -0.527082   0.178253   -0.0364334 
H  4.54617   5.1314      0.552687  -0.13056   -0.113328   -0.0151375 
H  6.99101   1.66371     0.932467   0.221725  -0.131922   -0.0278864 
H  5.04515   0.218361    0.830625  -0.31924   -0.377912    0.0711668 
H -0.51996   0.997509    0.330964  -0.174601   0.0866272  -0.118673  
H -2.54705  -0.31055     0.266762   0.0189241 -0.222775   -0.259697  
36
Energy=-233.028463913 Properties=species:S:1:pos:R:3:forces:R:3
C  4.48887   -1.56132    4.59022  -0.355858   0.153649  -0.279172 
N  3.44812   -0.59874    4.29787   0.115949  -1.02104    1.92025  
C  2.87239    0.153259   5.38328   0.377132   0.171763   0.281453 
C  2.99985   -0.370342   3.03543  -0.44185    0.138526  -1.68854  
C  2.37912   -1.38908    2.28021   0.0785668  0.500631   0.191725 
C  1.92226   -1.1359     0.999559  0.130317  -0.414996   0.905001 
C  2.07302    0.104479   0.386105 -1.94594   -0.784587   0.94215  
C  1.27876    0.347335  -0.811896  1.13405    0.337146  -0.973325 
C  0.0845562 -0.0413054 -1.29292   0.312882  -0.55945    0.813509 
C -0.480939   0.243694  -2.59026  -0.18675    0.14123   -0.307059 
C  0.136961   1.09401   -3.53563  -0.646231  -0.393421   0.405553 
C -0.463116   1.36344   -4.7391   -0.278881  -0.337313  -0.425776 
C -1.67949    0.748489  -5.0468    0.0706904 -0.36006    0.319474 
N -2.27154    0.926361  -6.33431   0.357136   0.250428  -0.124936 
O -3.46476    1.08498   -6.39274  -0.692742  -0.100265   0.0803346
O -1.53372    0.920399  -7.29618   0.273695   0.0544825 -0.111806 
C -2.31256   -0.110729  -4.14331   0.571425   0.519435  -0.0259162
C -1.7201    -0.349365  -2.91823   0.282381   0.535687  -0.49781  
C  2.65815    1.11535    1.14439   0.421671   0.130079  -0.551385 
C  3.12516    0.89267    2.4189    0.277432  -0.224442   0.148469 
H  5.44787   -1.0527     4.59776   0.435144   0.128593   0.163494 
H  4.49948   -2.25489    3.76808   0.135106  -0.530112  -0.24738  
H  4.38081   -2.11005    5.53646  -0.32052    0.303475  -0.259113 
H  3.01584   -0.266427   6.40305  -0.051946  -0.167453  -0.928293 
H  3.33166    1.11497    5.37537   0.461318   1.19577    0.41822  
H  1.82696    0.32947    5.19171  -0.55954   -0.216036   0.0717575
H  2.12469   -2.32005    2.77296   0.336411  -0.0401699 -0.161    
H  1.40734   -1.93302    0.503838 -0.180539  -0.161083  -0.339295 
H  1.94396    0.877915  -1.46514  -0.138208   0.770489  -0.740376 
H -0.552922  -0.681963  -0.688548  0.0794556  0.153934   0.160902 
H  1.06328    1.55562   -3.29014   0.433508   0.220104   0.100658 
H -0.0175001  2.00572   -5.48802   0.0407547 -0.0234067  0.155261 
H -3.23747   -0.572535  -4.42465  -0.236417  -0.0867995 -0.0219753
H -2.25756   -0.980385  -2.2431    0.114162  -0.233978   0.413319 
H  2.8289     2.07206    0.673359 -0.157293   0.187827   0.0806085
H  3.64781    1.70768    2.91408  -0.246473  -0.238644   0.111018 
36
Energy=-232.84328547 Properties=species:S:1:pos:R:3:forces:R:3
C  2.61626   5.57814   1.0398     0.219585  -0.153119  -0.847032  
N  3.30588   4.42432   0.500444   0.281211   0.631395  -0.204457  
C  4.63916   4.50945  -0.0407008  0.0146483  0.259032   0.345572  
C  2.73387   3.19198   0.53227   -1.04759   -1.81411    0.194105  
C  1.5476    2.91353  -0.180971   0.540352  -0.15203    0.173308  
C  0.98404   1.65107  -0.142793   0.206992   0.926002  -0.29715   
C  1.52843   0.614332  0.60982    0.0814999  0.276151  -1.92124   
C  1.02078  -0.722145  0.389315  -0.554676  -0.869976   1.05819   
C  0.320334 -1.30329  -0.600736  -1.20625    1.45476   -1.25595   
C -0.364235 -2.58116  -0.732381   1.26586   -1.00058    1.41247   
C -1.54335  -2.9185   -1.43554    0.947879   0.535169   0.581517  
C -2.02116  -4.20408  -1.43406    0.319855  -0.572967   0.0194457 
C -1.30185  -5.19759  -0.764757   0.380048   0.233562  -0.0287591 
N -1.71804  -6.56186  -0.838211  -0.342266   0.201577  -0.25843   
O -1.5495   -7.2594    0.129978   0.282494  -0.345293   0.544482  
O -2.23083  -6.93626  -1.87092   -0.167751   0.0282123 -0.269042  
C -0.1232   -4.9045   -0.0717988 -0.531918   0.301457  -0.248675  
C  0.333016 -3.60064  -0.04734   -0.926704  -0.878487  -0.17349   
C  2.71472   0.883505  1.28768   -0.241545  -0.227552   0.568602  
C  3.29658   2.12979   1.27127   -0.137969   0.266984   0.0999845 
H  1.70124   5.73773   0.477922  -0.412724   0.108687   0.00995912
H  3.27129   6.40482   0.828663   0.0841333  0.606778   0.19655   
H  2.36735   5.56672   2.11034    0.297298  -0.426996  -0.191965  
H  4.82771   4.06402  -1.04204   -0.618833  -0.0588725  0.665003  
H  4.85652   5.55001  -0.117307   0.347592   0.88589   -0.285126  
H  5.33624   4.11997   0.682521   0.668057  -0.505662   0.129029  
H  1.17577   3.65283  -0.880556  -0.169449   0.0370269  0.334735  
H  0.119437  1.48922  -0.753166  -0.320789  -0.211564  -0.0957836 
H  1.15579  -1.2641    1.30517    0.142528  -0.846593   0.306394  
H  0.069883 -0.727474 -1.48832    0.299133   0.561334  -0.0134803 
H -2.08171  -2.15355  -1.94194   -0.265637   0.446708  -0.285345  
H -2.91758  -4.49922  -1.96443    0.0657439  0.171661   0.0404944 
H  0.405097 -5.6986    0.416255   0.111846  -0.196308   0.141619  
H  1.21531  -3.41451   0.526917   0.273763   0.33436   -0.0440456 
H  3.12966   0.109393  1.91608    0.202556  -0.107305  -0.0723304 
H  4.17365   2.28514   1.89516   -0.0889735  0.10067   -0.329156  
36
Energy=-233.803158426 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81464   -0.47949    0.843099  0.283508   -0.298942   -0.417498 
N  6.00102   -0.673857  -0.32195  -0.144954   -0.438606   -0.444753 
C  6.68025   -1.02189   -1.54578  -0.377454   -0.157332   -0.581597 
C  4.67923   -0.362199  -0.330552 -0.162884    0.125996   -0.641304 
C  3.97382   -0.244944   0.872588  0.409088    0.188835    0.612671 
C  2.64161    0.0915091  0.889583  0.843065   -0.0431624   0.0604216
C  1.94605    0.322486  -0.285698 -0.155793   -0.339563    0.135236 
C  0.525355   0.469535  -0.304441 -0.793467    0.308654    0.271052 
C -0.377721   0.37371    0.711032  1.46164    -0.517569    0.135256 
C -1.80219    0.358367   0.579952  0.0647347   0.340661   -0.204914 
C -2.44726    0.724233  -0.607448 -0.345712    0.155785   -1.23352  
C -3.82114    0.798096  -0.717089 -0.132295   -0.710277    1.13353  
C -4.61426    0.485456   0.428449  0.589529    0.383123   -1.24502  
N -6.04574    0.568739   0.322778  0.13541     0.529731    0.53016  
O -6.54048    0.764319  -0.775906  0.174491   -0.236224    0.352846 
O -6.67853    0.517236   1.37312   0.145101   -0.17524    -0.574032 
C -3.99342    0.141369   1.62374   0.876992    0.138471   -0.779497 
C -2.59796    0.0369737  1.67069  -1.11548     0.00149077  0.883807 
C  2.66789    0.220081  -1.47698  -0.515633    0.291558   -1.00078  
C  3.99063   -0.111582  -1.55365   0.0513359  -0.258311    1.40855  
H  7.7763    -0.159844   0.4969    0.765885    0.420065   -0.187716 
H  7.01751   -1.40503    1.39163  -0.461195    0.0427704   0.250508 
H  6.39883    0.317066   1.43649  -0.0480835   0.00302473  0.475309 
H  6.01282   -1.57335   -2.25602   0.487577    0.434134    0.693051 
H  7.06911   -0.130667  -2.04585  -0.0832202   0.135301   -0.173007 
H  7.53425   -1.6551    -1.35334   0.147991   -0.288224    0.279171 
H  4.5418    -0.389156   1.8079   -0.69292    -0.00282926 -0.530064 
H  2.14186    0.228464   1.81085  -0.280568   -0.0701304   0.775709 
H  0.120652   0.65607   -1.27397  -0.119826    0.0330974  -0.634317 
H  0.0529716  0.178449   1.70293  -0.545359    0.0619006  -0.284354 
H -1.8583     0.916826  -1.52028  -0.351073    0.0367063   0.667931 
H -4.32322    1.03099   -1.63841   0.0282292   0.105527   -0.0842749
H -4.64791    0.0171334  2.44727  -0.12041    -0.385136    0.767985 
H -2.12097   -0.284848   2.5956   -0.169651    0.163992   -0.183219 
H  2.12777    0.451908  -2.39559   0.147012   -0.157723    0.0795452
H  4.49825   -0.217801  -2.48512   0.00438617  0.178445   -0.312877 
36
Energy=-232.351891226 Properties=species:S:1:pos:R:3:forces:R:3
C  6.25929    1.17926     2.44829  -0.204564    0.301524   0.644964  
N  5.03886    0.584696    2.91142  -0.405083   -0.02929    0.637201  
C  4.99054    0.167769    4.2913   -0.461541   -0.46365    0.229061  
C  4.04821    0.237253    2.0499   -0.593784   -0.623989   0.0555945 
C  3.97963    0.822109    0.780194  1.08216     0.149249  -0.0693782 
C  2.99981    0.469767   -0.1165    0.927785    0.138223   0.830645  
C  2.03982   -0.47514     0.206004 -0.15058     2.72358    0.320501  
C  0.889571  -0.363378   -0.70414  -1.54764    -1.52055   -0.23663   
C -0.0855591  0.497107   -1.10985   3.60995    -0.386358   1.5008    
C -1.20415    0.0737094  -1.91157  -1.15008     0.234577  -0.55318   
C -1.24255   -0.138398   -3.29484   0.820939   -0.216957  -0.460532  
C -2.41547   -0.387327   -3.97845  -1.27732    -0.281877   1.11121   
C -3.63772   -0.432282   -3.24146   1.46441     0.431279  -0.206943  
N -4.88353   -0.65447    -3.92526  -0.377828   -0.0583829 -1.22084   
O -5.37215   -1.77179    -3.87086   0.212279    0.718128   0.269368  
O -5.31934    0.264296   -4.61245   0.337152   -0.686802   0.734246  
C -3.62492   -0.202396   -1.8705    0.907536   -0.188538  -0.720531  
C -2.40349    0.00100883 -1.21693  -1.14        0.0704446  0.0895542 
C  2.13246   -1.0634      1.46936  -1.32581    -0.910535  -0.42443   
C  3.08253   -0.751674    2.39979   0.771141    1.11089   -1.07985   
H  6.93559    1.17324     3.27858   0.596545   -0.0942729  0.517563  
H  6.14708    2.23901     2.1973   -0.097139   -0.151416  -0.434665  
H  6.69058    0.572522    1.67023   0.159094    0.0976243 -0.616576  
H  3.98255   -0.227951    4.57656   1.0203      0.498428  -0.244776  
H  5.74242   -0.599065    4.49671  -0.039132   -0.247789  -0.0238113 
H  5.21062    0.990121    4.95659   0.0209057   0.486005   0.139     
H  4.7707     1.54374     0.51247  -0.672038   -0.436227   0.0162824 
H  2.99896    0.883132   -1.08932  -0.0573708   0.559333  -0.675165  
H  0.78378   -1.3752     -1.02598  -0.872579   -0.9303    -0.822944  
H  0.0347299  1.53465    -0.768511 -0.54962    -0.3489    -0.266284  
H -0.305661  -0.16299    -3.87695  -0.49455     0.202968   0.446277  
H -2.44556   -0.59884    -5.03178   0.129063    0.084888  -0.10613   
H -4.58071   -0.159853   -1.41591  -0.412636   -0.0870835  0.803775  
H -2.39544    0.127388   -0.135028 -0.0609621   0.0746014 -0.308226  
H  1.40451   -1.84234     1.69884  -0.00855475  0.214274   0.125248  
H  3.09756   -1.19501     3.36924  -0.160451   -0.433102  -0.00040389
36
Energy=-232.483901209 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77477    0.454678  -1.51112   -0.662592   0.232186   0.863634 
N  5.69314   -0.45964   -1.75122    0.366908  -1.04258   -0.842459 
C  6.03155   -1.57843   -2.59622   -0.696295  -0.503184  -0.381508 
C  4.39819   -0.20019   -1.43484   -0.536328  -0.109173  -0.403446 
C  4.08804    0.738929  -0.4445     0.861878   0.639108  -0.205308 
C  2.78504    1.0343    -0.12324    1.19011   -0.216973  -0.449231 
C  1.72939    0.408674  -0.765603   1.15373   -0.812952   2.54869  
C  0.504613   0.536185   0.0542646 -2.10549   -0.417088  -1.30192  
C -0.0681639  0.139087   1.2248     2.74307   -0.748332  -0.807785 
C -1.45438    0.123129   1.58291   -0.488558   0.821775  -0.43141  
C -2.43085    0.376741   0.612301  -0.629205   0.0338883 -1.00903  
C -3.77341    0.4809     0.915133   0.0761533 -0.396969   1.36827  
C -4.18013    0.320363   2.27449    0.534639   0.573867  -1.64785  
N -5.57909    0.457209   2.57817   -0.279164  -0.0777003  1.03749  
O -6.18412    1.45107    2.20897    0.469856  -0.671573  -0.169491 
O -6.05545   -0.426999   3.28354    0.185181   0.524167  -0.46994  
C -3.22442    0.0900059  3.2574     0.217516  -0.119539  -1.13245  
C -1.88022   -0.0520196  2.89219   -0.442736   0.0163353  0.911193 
C  2.05445   -0.512038  -1.76426   -1.67699   -0.221492  -0.210347 
C  3.32934   -0.844965  -2.12389    0.740607   1.09028    1.06751  
H  6.77084    0.574538  -0.446961   0.58842    0.277457   0.992159 
H  6.60027    1.4637    -1.89855    0.135842  -0.226623  -0.538625 
H  7.72021    0.0201063 -1.78822    0.112355   0.0899145 -0.38759  
H  5.25296   -2.38259   -2.56231    0.723791   0.714637   0.0644634
H  6.16625   -1.26035   -3.63364   -0.151549  -0.0285785 -0.217261 
H  6.96728   -2.0272    -2.29569    0.285308  -0.0897678  0.339395 
H  4.93136    1.26492    0.0354502 -0.779123  -0.253577  -0.160545 
H  2.57267    1.78617    0.588682  -0.061542   0.447963   0.75828  
H -0.147929   0.997888  -0.652544  -1.39234    0.479144  -0.249029 
H  0.614935  -0.337385   1.94162   -0.284781   0.15514   -0.0539215
H -2.14758    0.449837  -0.451482  -0.0923345  0.0405139  0.738567 
H -4.53238    0.627078   0.1683     0.0190325  0.0991011 -0.128762 
H -3.59749    0.0770904  4.24869    0.171917  -0.296101   0.816504 
H -1.14376   -0.28537    3.66012   -0.209985   0.181581  -0.129732 
H  1.21957   -0.964153  -2.30081    0.147548  -0.150469   0.152058 
H  3.53802   -1.58198   -2.86542   -0.234842  -0.0343848 -0.330587 
36
Energy=-233.264605642 Properties=species:S:1:pos:R:3:forces:R:3
C  6.43997   1.67737    1.66494    0.0662114   0.0113005 -0.404014 
N  5.8408    0.406102   1.37545    0.619466   -0.898075   0.852358 
C  6.70249  -0.738221   1.54362    0.379947   -0.311414  -0.672694 
C  4.61128   0.271254   0.81473    0.0321741  -0.405172  -0.26401  
C  3.69707   1.33027    0.855075   0.388444    0.719704  -0.0390007
C  2.45586   1.22484    0.274945   1.14351     0.157736   0.555883 
C  2.06188   0.0628775 -0.367746  -0.468604    0.928065   1.48677  
C  0.65334  -0.0116952 -0.665102  -0.667166   -0.942045  -1.11234  
C -0.514773  0.420938  -0.113508   2.11164     0.190738   0.75807  
C -1.82973   0.0210556 -0.510531  -0.039192    0.13519   -0.415093 
C -2.09539  -0.584869  -1.74429    0.106646   -0.743792  -0.979105 
C -3.374    -0.890894  -2.16443   -0.567692    0.10217    1.29117  
C -4.46824  -0.57778   -1.30207    0.913078    0.314336  -1.02315  
N -5.80616  -0.836741  -1.76392   -0.00451527 -0.864006   0.431762 
O -6.72874  -0.151643  -1.35209    0.526414   -0.105323  -0.209142 
O -5.93812  -1.83368   -2.46747   -0.0531983   0.697198   0.0451902
C -4.22848   0.0442582 -0.0821761  0.981828   -0.151033  -0.595479 
C -2.90983   0.292747   0.3176    -1.23031     0.276339   0.407278 
C  2.99172  -0.978167  -0.416051  -0.757362   -0.891001  -0.936011 
C  4.23687  -0.929488   0.143171  -0.186078    1.37723    0.639179 
H  6.84153   2.02821    0.736248   0.418503    0.714184  -0.839858 
H  7.303     1.64189    2.33769   -0.642147   -0.229108   0.284923 
H  5.66085   2.35832    1.96291    0.280449    0.352528   0.589423 
H  7.04979  -1.15242    0.56288   -0.053312    0.334675   0.554258 
H  7.57652  -0.487897   2.15103   -0.143831    0.130556  -0.246827 
H  6.19306  -1.53594    2.06462   -0.326129   -0.291098   0.146062 
H  4.03049   2.26823    1.33181   -0.669237   -0.574181  -0.413216 
H  1.80195   2.05526    0.269078  -0.511829    0.64429    0.190892 
H  0.561521 -0.622337  -1.5353    -0.508368   -0.747987  -0.61598  
H -0.404994  1.04603    0.783536  -0.367718   -0.267744  -0.272119 
H -1.26335  -0.885977  -2.40328   -0.516417    0.392911   0.383198 
H -3.58059  -1.39963   -3.08837    0.0523971   0.0400745 -0.132454 
H -5.09756   0.326817   0.45342   -0.337537    0.193476   0.780479 
H -2.72645   0.731653   1.29754   -0.108529   -0.0429354 -0.269824 
H  2.69485  -1.87165   -0.966388   0.06186     0.0148561  0.215575 
H  4.90511  -1.75983    0.118943   0.0765961  -0.262638  -0.172164 
36
Energy=-231.787731933 Properties=species:S:1:pos:R:3:forces:R:3
C  7.05509  -0.208932   -0.00176664  0.141611   0.429893    0.0937641
N  5.9962    0.710903   -0.30246     0.166364   0.415696   -0.90063  
C  6.39993   2.02543    -0.737544    0.235886   0.415275    0.511667 
C  4.69329   0.439854   -0.0317816  -0.308571   0.444681    0.121487 
C  4.2745   -0.879955    0.172256    0.472247  -0.318999    0.614612 
C  2.96604  -1.17623     0.469611    0.607077   0.115589    0.0763449
C  2.01137  -0.178121    0.573609   -2.46263    0.0713737  -3.91025  
C  0.588302 -0.58235    -0.0343629   0.235174   1.15249     3.49731  
C -0.490816  0.113145   -0.49011     2.78844    1.30949    -0.454253 
C -1.91373  -0.0585861  -0.332266   -0.553123  -1.52692     0.429747 
C -2.42193   0.00225963  0.970776   -0.0101894  0.263571    0.966437 
C -3.72111  -0.345366    1.2811     -0.917575   0.0817749  -1.41105  
C -4.58023  -0.78205     0.227399    1.21124    0.383626    0.727554 
N -5.93386  -1.16652     0.523652   -0.4264    -0.670448    0.707749 
O -6.67197  -0.325258    1.01108     0.458174  -0.369836   -0.35845  
O -6.23443  -2.34457     0.355826    0.199263   0.967961   -0.200931 
C -4.08938  -0.871044   -1.07018     0.604051   0.447888    0.932389 
C -2.77729  -0.463821   -1.34037    -0.550625  -0.290865   -0.551996 
C  2.44809   1.13517     0.3859     -0.746267   0.923883    0.0522108
C  3.73356   1.48752     0.0876794   0.530029  -1.29854     0.223537 
H  7.57566   0.195882    0.842       0.597161   0.198266    0.912167 
H  7.82069  -0.288672   -0.780336   -0.501311  -0.246768   -0.282378 
H  6.61796  -1.14514     0.301469    0.491643  -0.28409    -0.21292  
H  6.52644   2.73378     0.120506    0.0590071 -0.438745   -0.422021 
H  7.33518   1.98387    -1.30246    -0.0135813 -0.163464    0.24419  
H  5.66619   2.45742    -1.4026     -0.274398   0.0247191  -0.191466 
H  5.04635  -1.66774     0.129343   -1.0209     0.248517   -0.0229504
H  2.68235  -2.17372     0.673993   -0.206366  -0.919865   -0.160133 
H  0.373595 -1.47528     0.508895   -0.551187  -0.974863   -0.0486724
H -0.254727  1.03179    -1.04494     0.0267125 -0.00400688  0.177405 
H -1.79431   0.38844     1.79186    -0.192125  -0.423767   -0.572354 
H -4.13099  -0.254667    2.2705      0.0813158 -0.0153612   0.139236 
H -4.76032  -1.29192    -1.77352    -0.164222  -0.0654257  -0.874899 
H -2.41608  -0.485702   -2.3678     -0.0909729 -0.138268    0.257663 
H  1.70282   1.92025     0.518354    0.121284  -0.0794668  -0.275956 
H  4.02108   2.49919    -0.0867889  -0.0362452  0.335012    0.165848 
36
Energy=-231.789670394 Properties=species:S:1:pos:R:3:forces:R:3
C  6.94358   -0.034664   -1.03964   -1.0247    -0.062697  -0.469777  
N  6.04009    0.274905    0.0335081  1.13199    0.349688   0.858265  
C  6.69265    0.714133    1.24243   -0.19068    0.438214   0.521967  
C  4.71428   -0.019248    0.0318223 -0.368876  -0.278879   0.481113  
C  4.03834   -0.224597   -1.17642    0.654856  -0.499232  -0.372428  
C  2.70242   -0.5454     -1.2019     1.03804   -0.118109   0.0878026 
C  1.9738    -0.672648   -0.0308547 -0.576981   3.21756   -0.702913  
C  0.513654  -0.366494   -0.343519  -1.3715    -1.41405    1.72826   
C -0.451552   0.590432   -0.250862   2.85512    0.913117  -0.301234  
C -1.90667    0.544216   -0.286443  -0.0953894 -1.3752     0.301651  
C -2.62956    1.08295     0.784579   0.0236746  0.909388   0.547898  
C -3.96313    0.800408    1.00087   -0.466289  -0.65825   -1.43334   
C -4.63059   -0.0754902   0.0918286  1.35939    0.660959   1.2728    
N -6.00834   -0.393461    0.355901  -1.05809   -0.421535  -0.782946  
O -6.29015   -1.33345     1.08193    0.432355   0.80173   -0.30944   
O -6.82635    0.272496   -0.271513   0.546935  -0.38943    0.648994  
C -3.92578   -0.638989   -0.965646   0.172736   0.888269   0.735031  
C -2.58625   -0.285097   -1.16773   -0.560253  -0.657336  -0.35394   
C  2.66624   -0.483249    1.16721   -1.31872   -0.0818053  0.80604   
C  3.9911    -0.162302    1.25228    0.292426  -0.0900836 -1.64785   
H  6.31915    0.00131328 -1.90889    0.158464   0.109098  -0.939351  
H  7.33736   -1.05619    -1.03041    0.344072   0.144839   0.485817  
H  7.68798    0.737035   -1.13901    0.451127  -0.011415   0.11713   
H  6.57399    1.81484     1.41094   -0.0855659 -0.672883  -0.128843  
H  6.30398    0.17928     2.11331    0.139285   0.16521    0.00770293
H  7.75285    0.508316    1.21201    0.254522  -0.0702322 -0.210394  
H  4.63208   -0.162975   -2.1048    -0.84883   -0.0546123  0.455343  
H  2.22457   -0.750136   -2.12222   -0.370762   0.123522  -0.835295  
H  0.168511  -1.37433    -0.404293  -1.27827   -0.844304  -0.517742  
H -0.0815115  1.62306    -0.185904  -0.0128779 -0.16846    0.408652  
H -2.15061    1.80468     1.4679    -0.0978997 -0.599366  -0.360815  
H -4.53561    1.24859     1.79242    0.104492   0.0406095  0.165152  
H -4.46754   -1.34866    -1.53561   -0.0120911 -0.40686   -0.807097  
H -2.05515   -0.688653   -2.0289    -0.146081  -0.0276323  0.301241  
H  2.09955   -0.633873    2.08671    0.0818863  0.264057  -0.0772894 
H  4.47613    0.0125277   2.18543   -0.157533  -0.123885   0.319843  
36
Energy=-232.292093294 Properties=species:S:1:pos:R:3:forces:R:3
C  5.80992   0.54123    -3.48546  -0.754083    0.0242441 -0.0994671 
N  5.45487  -0.283693   -2.36559   1.51319    -0.998351   0.141531  
C  6.37865  -1.35609    -2.08838   0.120565   -0.317548   0.766537  
C  4.26878  -0.206741   -1.70864  -0.302118   -0.459455   0.215773  
C  3.47909   0.944357   -1.81004   0.353523    0.0194288 -0.829232  
C  2.26517   1.03616    -1.17267  -0.544588   -0.272004   0.422908  
C  1.78033  -0.00714609 -0.401387  0.959609   -1.38576    2.1157    
C  0.824478 -0.169776    0.757391 -3.1567      1.98134   -1.98415   
C -0.498103 -0.181158    0.430948  0.686473   -0.847464  -1.12905   
C -1.71839  -0.0750633   1.219     0.463081    0.548648   0.996911  
C -2.65588   0.912222    0.892991 -0.500882    0.336566  -0.808571  
C -3.65774   1.30343     1.75801  -0.0977304  -1.11541    1.21404   
C -3.74031   0.671614    3.03592   0.753487    0.388524  -1.25302   
N -4.75126   1.0765      3.97554  -0.810631    0.989013   0.136359  
O -5.77723   0.417075    4.02742   0.767162    0.184008   0.0948817 
O -4.56371   2.1234      4.588    -0.0224986  -0.981469  -0.416452  
C -2.80596  -0.295471    3.38848  -0.232197    0.437199  -1.11163   
C -1.83648  -0.689026    2.45809  -0.106325   -0.14877    0.967472  
C  2.57079  -1.15608    -0.324997  0.316103   -0.884058  -0.00889998
C  3.78386  -1.30217    -0.935432  0.23801     1.25933   -0.683329  
H  4.97367   0.477089   -4.15133  -0.734732    0.30034   -0.853723  
H  6.65883   0.190495   -4.08129   0.0477584   0.169828   0.729131  
H  5.88317   1.56152    -3.14907   0.600349    0.550576  -0.169068  
H  6.88919  -1.22892    -1.09985  -0.426637   -0.0826604 -0.524872  
H  5.87016  -2.32397    -2.10168   0.0789909  -0.0431228  0.0837209 
H  7.15108  -1.41216    -2.84172   0.138949    0.165585  -0.159397  
H  3.85005   1.75652    -2.45887  -0.518559   -0.420546   0.580365  
H  1.66006   1.89233    -1.30706  -0.36519     0.884978   0.0314925 
H  1.05076   0.00349528  1.78566   0.773267   -0.0408002  0.218116  
H -0.715976 -0.357579   -0.631544  0.0945248   0.4472     0.181831  
H -2.64605   1.37533    -0.108338  0.228364   -0.217574   0.639764  
H -4.40916   2.02556     1.49524   0.0490265   0.141424  -0.113263  
H -2.88003  -0.645457    4.38549   0.233413   -0.704158   0.523942  
H -1.14088  -1.48487     2.72136  -0.11929     0.298946   0.0207188 
H  2.16124  -1.99259     0.242299  0.284324    0.111826  -0.022406  
H  4.37652  -2.18108    -0.821988 -0.00801131 -0.319861   0.0853345 
36
Energy=-232.902531004 Properties=species:S:1:pos:R:3:forces:R:3
C  3.15838  -1.76179  -5.11964   -0.386751    0.725971    0.672028 
N  2.91988  -2.37734  -3.84374    0.531511   -1.148      -0.196334 
C  3.21669  -3.78834  -3.8089    -0.259681   -0.497793    0.758517 
C  2.26844  -1.78315  -2.81084   -0.422435   -0.26314     0.258339 
C  2.17944  -0.388095 -2.74142   -0.0620535   0.241052   -0.679992 
C  1.50622   0.234609 -1.71805    0.586266   -0.524506   -0.923006 
C  0.89429  -0.496887 -0.71362    1.6812      1.0313     -0.100033 
C  0.496426  0.285496  0.431853  -1.37594     0.0820473   1.63269  
C  0.946771  1.37026   1.12206    0.90884     0.207007   -2.11359  
C  0.424389  2.0829    2.28207   -0.206012   -1.45132     0.265083 
C  1.29004   2.48182   3.30745    0.973907    0.594442    0.215797 
C  0.843098  2.83834   4.56369   -1.49782     0.37511    -0.360854 
C -0.560367  2.80019   4.82423    1.50267    -0.654112   -0.284101 
N -1.01424   3.11615   6.15246   -0.662476    0.827127    0.102835 
O -1.74426   2.33907   6.74689    0.514681    0.264795   -0.477145 
O -0.710784  4.23482   6.55593    0.0880985  -0.831475   -0.0146352
C -1.43566   2.38571   3.82693    1.1016      0.120375   -0.132005 
C -0.93626   2.07767   2.55566   -1.05068    -0.0442046   0.537013 
C  0.975711 -1.88808  -0.806673  -0.898376   -0.276826    1.16746  
C  1.63137  -2.55972  -1.7989     0.493415    1.32231    -0.696609 
H  3.09464  -0.71413  -4.90714    0.253262    0.731876   -0.445035 
H  2.38055  -1.93424  -5.87057    0.197994   -0.601431   -0.01126  
H  4.16191  -1.96824  -5.45104    0.173971   -0.317435   -0.395882 
H  3.37985  -4.15893  -2.76483   -0.10091     0.393525   -0.860282 
H  2.41312  -4.36993  -4.26889   -0.170179   -0.144882    0.0842057
H  4.11105  -4.01444  -4.3713     0.36188     0.178561   -0.1596   
H  2.6328    0.189159 -3.56571   -0.388279   -0.0354459   0.885045 
H  1.40424   1.28667  -1.71441    0.125447    0.843773    0.0242302
H -0.364093 -0.200447  0.834254  -0.817099   -0.210791    0.905388 
H  1.8351    1.85858   0.697907  -0.00296817 -0.239921    0.236556 
H  2.37246   2.57189   3.11387   -0.6338     -0.315005    0.0404524
H  1.49766   3.19164   5.3395     0.151219   -0.0703708   0.0202094
H -2.44678   2.29548   4.12939   -0.839576   -0.0311815  -0.285898 
H -1.63291   1.80513   1.76386    0.15941    -0.0236376   0.280448 
H  0.449785 -2.45937  -0.0409413  0.221498   -0.00507441 -0.0435845
H  1.70456  -3.6232   -1.81485   -0.251835   -0.252713    0.093545 
36
Energy=-231.756719523 Properties=species:S:1:pos:R:3:forces:R:3
C  4.3233   -4.02253   2.84951   -0.578014  -0.528994    0.140051 
N  3.48703  -3.91959   1.68853   -0.155147  -0.370205   -0.41456  
C  3.40805  -5.07618   0.830442   0.294074  -0.00305496 -0.735716 
C  2.96646  -2.72893   1.29402   -0.114924   0.111231   -0.777553 
C  2.84512  -1.67456   2.20644    0.920109  -0.0362054   0.414898 
C  2.34243  -0.453968  1.82472   -0.0272385 -0.170337    0.0036646
C  1.93228  -0.223848  0.521928  -4.57742   -0.36244    -1.13484  
C  0.569264  0.582324  0.202504   3.69276    1.58943    -0.622502 
C  0.146806  1.00326  -1.02234    1.27635   -2.34117     0.0502076
C -0.471106  2.21964  -1.48943   -0.824124   0.926688    1.11025  
C  0.262708  3.40299  -1.34419    0.884353   0.566556    0.0538255
C -0.286194  4.65132  -1.5573    -1.35371   -0.336161   -0.667203 
C -1.65815   4.7358   -1.94414    1.66732   -0.151288    0.865362 
N -2.2226    6.04445  -2.13632   -1.0894     0.115814   -0.249739 
O -2.15228   6.87186  -1.24156    0.365132  -0.551209   -0.558802 
O -2.82879   6.20787  -3.19089    0.424987  -0.00294567  0.641322 
C -2.41102   3.57422  -2.07246    1.16416    0.0909823  -0.0439543
C -1.79561   2.33     -1.88913   -0.81761    0.187771   -0.216384 
C  2.07692  -1.27938  -0.381199   0.132251  -0.18236    -1.05917  
C  2.56827  -2.51205  -0.0577773  0.302729   0.552138    1.30638  
H  4.58609  -5.0566    2.94135    0.332611  -0.676614    0.131583 
H  3.78709  -3.79537   3.77663    0.199666   0.36815    -0.121485 
H  5.23304  -3.46513   2.704      0.313219   0.542781    0.307047 
H  3.33021  -4.79397  -0.250447   0.311832  -0.393907    0.989366 
H  4.27702  -5.72619   0.964368   0.057461   0.225838   -0.123642 
H  2.54288  -5.67888   1.06611   -0.51407   -0.179569    0.120271 
H  3.21151  -1.84934   3.2328    -0.345839   0.404184   -0.697269 
H  2.31061   0.345103  2.51588   -0.284759   0.541643    0.756906 
H  0.368845  1.24074   1.01791   -0.383898   0.281755    0.602491 
H  0.362648  0.316777 -1.85278    0.114851   0.199056    0.0690339
H  1.33776   3.36079  -1.09986   -0.712536  -0.143064    0.0402002
H  0.284213  5.56009  -1.49472    0.121034   0.0220645   0.122181 
H -3.44027   3.72865  -2.26941   -0.726682  -0.388093   -0.326143 
H -2.37785   1.42241  -2.0434     0.0578265  0.264008    0.18627  
H  1.79932  -1.07676  -1.41619   -0.0775415 -0.261992    0.235785 
H  2.62753  -3.30575  -0.767084  -0.049811   0.0895133  -0.398146 
36
Energy=-232.452583472 Properties=species:S:1:pos:R:3:forces:R:3
C  1.18255    5.78522  -0.381668 -0.324167  -0.175136   -0.155573 
N  1.86546    4.73351  -1.07943   1.03015    0.578446   -0.872701 
C  2.63451    5.15217  -2.22553  -0.183588  -0.264435   -0.842966 
C  1.68138    3.41437  -0.814273  0.010313  -0.400489   -0.396422 
C  1.13052    3.01008   0.407206 -0.430645   0.627279   -0.0651031
C  0.91413    1.68259   0.688643 -0.0540782 -0.617681   -0.204466 
C  1.2384     0.694298 -0.225998  1.9988    -0.396157   -1.46047  
C  1.49766   -0.76958  -0.173221 -3.26637   -0.58894     2.53046  
C  0.452999  -1.5612    0.198183  1.08104    1.76378    -1.44736  
C  0.616131  -2.95729   0.529878 -0.641145  -1.08453     0.561291 
C  0.40655   -4.07751  -0.283183  0.0354016 -0.00475722 -0.996313 
C  0.399824  -5.36628   0.21083   0.759346   0.130965    1.46514  
C  0.618431  -5.56186   1.60833  -0.871106   0.525638   -1.36538  
N  0.55026   -6.90154   2.12869   0.922717  -0.453543    0.389805 
O -0.0880759 -7.12646   3.14459   0.231557   0.333505   -0.68054  
O  1.25755   -7.72324   1.55351  -0.755589   0.371262    0.19931  
C  0.806493  -4.46184   2.43727  -0.175083  -0.0202943  -1.0534   
C  0.849452  -3.17805   1.88009   0.0929399 -0.711657    1.00703  
C  1.7697     1.11434  -1.44746   0.260359   0.16048    -0.89738  
C  2.00699    2.41757  -1.78035  -0.413151   0.628343    1.24917  
H  0.171426   5.75407  -0.733052 -1.19181    0.149118   -0.0434071
H  1.52084    6.79935  -0.617824  0.516087  -0.487031    0.323332 
H  1.17214    5.54386   0.667688  0.211329   0.608298    0.42547  
H  2.55035    4.42874  -3.07618  -0.0668193  0.846055    0.594629 
H  2.32115    6.14132  -2.57041  -0.184916  -0.22575    -0.0121093
H  3.68357    5.23746  -1.98162   0.533937  -0.0822436   0.167809 
H  0.835437   3.80302   1.11599   0.136902  -0.948128   -0.269673 
H  0.446551   1.4028    1.59436  -0.206894  -0.18192     0.921856 
H  2.45705   -1.23649  -0.184817  0.555738   0.4326     -0.334458 
H -0.528075  -1.06636   0.208519  0.297237  -0.662017    0.232735 
H  0.29023   -3.9557   -1.37353  -0.112011   0.100571    0.687317 
H  0.287913  -6.23266  -0.415279 -0.0943731 -0.00211404 -0.125782 
H  0.867159  -4.68658   3.47062   0.268637   0.278179    0.794754 
H  1.05031   -2.32534   2.52745  -0.146158  -0.255404   -0.128549 
H  1.9763     0.335772 -2.18262   0.137647   0.25809     0.0945709
H  2.45028    2.69672  -2.70888   0.0377709 -0.230381   -0.292627 
36
Energy=-233.306721651 Properties=species:S:1:pos:R:3:forces:R:3
C  3.00275    3.24819    4.31907  -0.909125   0.238356   0.999785 
N  3.41083    1.97247    3.83511   1.28182    0.601365   2.45083  
C  4.80199    1.73738    4.17503   0.918734   0.798112  -1.0496   
C  2.86971    1.46722    2.7167    0.879013  -0.0202546 -1.97427  
C  1.55181    1.06584    2.69066  -0.476628  -0.466376  -0.484147 
C  1.00193    0.57454    1.52971  -0.511112  -0.350699   0.165982 
C  1.73435    0.437725   0.348869 -0.265934   0.270125   0.595877 
C  1.14337   -0.0683285 -0.83687  -0.662161  -1.18684   -1.27888  
C -0.15423   -0.417439  -1.09437   0.661388  -0.220787  -0.317909 
C -0.616637  -1.18883   -2.2531    0.13864    0.874698   0.972949 
C  0.265232  -1.89581   -3.05977  -0.150709  -0.537107  -0.894267 
C -0.197675  -2.61407   -4.16192   1.44893   -0.0605854  0.320505 
C -1.54773   -2.6963    -4.3992   -0.433927   0.437611  -0.249    
N -2.03177   -3.45402   -5.50718  -0.993803  -0.301738   0.508169 
O -1.24184   -4.18399   -6.06216   0.19871   -0.102645  -0.460119 
O -3.23315   -3.40391   -5.76183   0.780163   0.129692   0.018912 
C -2.4379    -2.00958   -3.56927  -0.121632  -0.513223  -0.0584724
C -2.00206   -1.26904   -2.50966   0.0538826  0.0878934  0.248465 
C  3.07584    0.8195     0.409399  0.273929   0.380085  -0.558014 
C  3.63895    1.38145    1.52165  -1.74347   -0.585379   0.413708 
H  3.72033    3.98535    3.99944   0.293563   0.628302   0.0367538
H  2.87293    3.28987    5.42687   0.38912   -0.18767   -0.550119 
H  2.04581    3.51755    3.91911  -0.618854   0.11636   -0.384536 
H  5.37624    1.54598    3.25871   0.126079   0.1437     0.108041 
H  5.30035    2.61702    4.68226  -0.769603  -1.02351   -0.37855  
H  4.90821    0.840729   4.73897  -0.0419862 -0.532759   0.870957 
H  0.95119    1.05339    3.57385  -0.0867717  0.248045   0.416787 
H -0.0153034  0.194682   1.56598   0.123376   0.211906  -0.0883154
H  1.85957   -0.317834  -1.62994  -0.170755   0.191992   0.277421 
H -0.963275  -0.171167  -0.435231 -0.0230647  0.210296   0.386255 
H  1.32235   -1.94497   -2.8565   -0.0224417  0.216569   0.0958328
H  0.540218  -3.13302   -4.79797  -0.663291   0.253543   0.328844 
H -3.48299   -2.17422   -3.70171  -0.507753   0.076162  -0.308979 
H -2.77067   -0.796901  -1.88264   0.713403  -0.0769254 -0.182458 
H  3.70525    0.798092  -0.467113 -0.1603    -0.171728  -0.310378 
H  4.58111    1.8264     1.39663   1.05257    0.223413   0.311946 
36
Energy=-232.550413963 Properties=species:S:1:pos:R:3:forces:R:3
C -1.11631   -5.05241  -0.0841397 -0.369272   -0.168072   0.475985 
N  0.0670276 -4.66776  -0.777111  -0.185632   -2.56109   -0.669946 
C  1.01138   -5.76322  -0.907015  -0.794575   -1.01534   -0.0166332
C  0.525192  -3.41223  -0.664633   1.68108     1.18481    1.26586  
C -0.166382  -2.35744  -1.21941    0.385038    0.467734  -0.322763 
C  0.300456  -1.072    -1.07359    0.0837356   0.597731  -0.35834  
C  1.48178   -0.772881 -0.39202   -1.37972    -1.19919    1.11901  
C  1.76056    0.605706 -0.0813312  0.972748    2.52841   -0.116289 
C  1.37226    1.58304   0.793868   0.272252   -1.2062    -0.97171  
C  1.70379    3.0091    0.702517  -0.198631   -0.77207    0.0654939
C  2.42885    3.51043  -0.370421   0.239692    0.851236   0.0333048
C  2.73837    4.86801  -0.44836    0.397407   -0.357371  -0.985226 
C  2.24482    5.73138   0.498577  -0.623695   -0.448953   0.525381 
N  2.47875    7.1383    0.426864   0.267529    1.0071    -1.35774  
O  3.46496    7.53565   1.0051    -0.0902378   0.210098   0.319204 
O  1.77791    7.82722  -0.311291   0.404685   -0.830596   0.914852 
C  1.48919    5.23117   1.56234   -0.0826393   0.59508   -0.467169 
C  1.20913    3.90101   1.67794   -0.020159   -0.63775   -0.0473455
C  2.18194   -1.86106   0.132067   0.258655    0.544185   0.571497 
C  1.71319   -3.14432   0.0730188 -1.31627     0.919315  -1.21418  
H -1.76546   -4.19832   0.0139204 -0.216973    0.282882   0.205286 
H -0.922614  -5.50774   0.916344   0.0816895   0.462426  -0.217347 
H -1.63935   -5.80859  -0.634484  -0.405563   -0.489679  -0.52118  
H  0.752892  -6.52405  -0.158436  -0.0129559  -0.14352   -0.130674 
H  0.961295  -6.27926  -1.9123     0.0472239   0.77942    0.818605 
H  2.00597   -5.47953  -0.654808   0.777532    0.329321  -0.378044 
H -1.02784   -2.51106  -1.83195   -0.392764   -0.262292  -0.0506572
H -0.226539  -0.274461 -1.5899    -0.0368833   0.0197565  0.325235 
H  2.45446    0.93166  -0.866467   0.00794177  0.430885   0.153114 
H  0.752139   1.38602   1.6461    -0.318329   -0.471479   0.118458 
H  2.75229    2.89015  -1.1901     0.0394436  -0.133178   0.171475 
H  3.34705    5.21971  -1.29935   -0.456578   -0.0678032  0.59338  
H  1.02378    5.92622   2.2235    -0.0295635   0.348486   0.470013 
H  0.572349   3.59779   2.52021    0.445276   -0.186102  -0.556704 
H  3.07712   -1.72216   0.718793   0.115239    0.39321    0.0296457
H  2.20071   -3.85013   0.677525   0.453276   -1.00141    0.206147 
36
Energy=-232.516249607 Properties=species:S:1:pos:R:3:forces:R:3
C  6.80076   0.436304   0.435275   0.86969   -0.842711   0.195491  
N  5.99918   0.722436  -0.706578   2.31412    0.953714  -0.604757  
C  6.46685   1.93938   -1.34659   -1.00309    0.33785   -1.26486   
C  4.69315   0.417189  -0.710352  -1.79502    1.16658    0.396727  
C  4.27652  -0.895979  -0.735901  -0.705143  -0.221391  -0.358872  
C  2.93445  -1.19569   -0.712244  -0.953247  -0.606018  -0.353538  
C  1.94382  -0.212137  -0.68388   -0.776241   1.60516    1.11128   
C  0.535549 -0.391155  -0.287788  -1.08875   -1.32165   -1.12808   
C -0.544641  0.356224   0.0950369  1.76516   -0.393593   0.438001  
C -1.86262  -0.166336   0.499601   0.346571  -0.397304  -1.43661   
C -2.49625   0.0214208  1.72086   -0.17898   -0.0583551 -0.0573125 
C -3.77441  -0.489134   1.94573    0.399061   0.460057   0.87589   
C -4.44842  -1.1054     0.920237   0.450804   0.176925  -0.0724638 
N -5.7869   -1.55114    1.14171   -0.42783   -1.65515   -0.163325  
O -6.67974  -1.03265    0.51015    0.0523863  0.20484    0.127236  
O -5.92388  -2.53704    1.86274    0.0847691  1.01546   -0.224809  
C -3.82243  -1.26757   -0.318559  -0.987761   0.212206   0.129508  
C -2.5574   -0.810471  -0.546352   0.221379  -0.0926211  0.182667  
C  2.39001   1.11069   -0.692432   0.18066    0.583028   0.365486  
C  3.71406   1.44855   -0.640206  -0.0368555 -1.78364   -0.328727  
H  6.74634   1.2701     1.11521    0.264846   0.422326   0.589857  
H  7.86512   0.205149   0.191326  -0.622913   0.379708  -0.109477  
H  6.4393   -0.434558   0.944391  -0.392395  -0.538813   0.303537  
H  6.77229   1.68027   -2.36914   -0.205449   0.0222972 -0.13567   
H  5.69923   2.76423   -1.44558    0.872026  -0.837618   0.327117  
H  7.36375   2.28382   -0.888091   0.367138   0.494028   0.59874   
H  4.96792  -1.7022    -0.849472   0.414994  -0.161275   0.134012  
H  2.64072  -2.23683   -0.812896  -0.0498151  0.063551   0.285052  
H  0.320317 -1.44529   -0.503764  -0.401512  -0.0245123  0.596058  
H -0.487046  1.41257    0.269615   0.440148   0.434702   0.107901  
H -2.04975   0.585175   2.52339    0.314615  -0.0435362 -0.062966  
H -4.22805  -0.348723   2.94215    0.175257  -0.134253  -0.730785  
H -4.39893  -1.64728   -1.13115   -0.285536  -0.413699  -0.333769  
H -2.15643  -0.940188  -1.56087    0.108132   0.185196   0.752887  
H  1.69874   1.93633   -0.619392  -0.32231   -0.145902  -0.00504937
H  3.93393   2.45387   -0.434615   0.5911     0.954407  -0.146383  
36
Energy=-232.961319684 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72836   -0.582948   1.62489    0.0988704 -0.889832   0.0334651 
N  5.76893    0.46966    1.62761    2.50807    1.06764    1.56973   
C  5.91616    1.27085    2.82929   -1.85614    0.238276   0.313426  
C  4.56618    0.274204   1.06715   -2.22799   -0.593467   0.802326  
C  4.43945    0.132057  -0.297538  -0.528011   0.162335  -0.180574  
C  3.20361   -0.0947913 -0.856816  -1.15299    0.152006  -0.752683  
C  2.0353    -0.170103  -0.0959456  0.673448   0.430815   1.00262   
C  0.654075  -0.442132  -0.433234  -2.26647    0.582745  -2.55642   
C -0.236357   0.435099  -0.989595   0.923385  -0.712358   0.416891  
C -1.63737    0.221063  -1.38059    0.298764  -0.530721   0.950269  
C -1.97954   -0.886016  -2.14579   -0.801774  -0.228665  -0.149891  
C -3.31173   -1.1458    -2.46623    0.80686   -0.903999  -0.561891  
C -4.30203   -0.349825  -1.94524   -0.0299529  0.697367  -0.078147  
N -5.67144   -0.621048  -2.24063   -0.58132    0.0903709  1.00385   
O -5.89995   -1.59237   -2.92559   -0.254592  -0.0659244 -0.355041  
O -6.53266    0.070889  -1.70197    0.651318  -0.337765  -0.567911  
C -3.95968    0.746936  -1.14982   -0.403246  -0.362105   0.140743  
C -2.65998    1.0411    -0.857666   0.537652   0.157216  -0.0275894 
C  2.18486    0.0104635  1.2803     0.0161986 -0.459337   0.388403  
C  3.40354    0.163246   1.88152    0.632975   0.0437754 -1.72714   
H  6.81846   -0.980149   0.627589  -0.0159385 -0.391701  -0.300429  
H  6.50085   -1.40201    2.3482    -0.189749   0.2046    -0.374648  
H  7.68717   -0.209521   1.92404    0.6152     0.353176   0.0378975 
H  5.36072    2.20867    2.69509   -0.19965   -0.196613  -0.00611982
H  5.51399    0.797994   3.77485    0.596016   0.204324  -0.740646  
H  6.9279     1.58294    2.94003    0.824008  -0.193056   0.21589   
H  5.26994    0.266992  -0.955556   0.438946  -0.0952483 -0.0688513 
H  3.12964   -0.123253  -1.94038   -0.0582758 -0.236774   0.107054  
H  0.293527  -1.47403   -0.336423   0.226822   0.330954   0.299252  
H  0.0114057  1.45612   -1.20358    0.615303   0.407854   0.29753   
H -1.24821   -1.59683   -2.49384    0.249086   0.222138  -0.00242122
H -3.53763   -2.01612   -3.10644   -0.0572942  0.618831   0.469897  
H -4.74255    1.28525   -0.665886  -0.455143   0.371909   0.00239564
H -2.48085    1.89489   -0.189974   0.291318  -0.52855   -0.44908   
H  1.3458    -0.0827738  1.95274   -0.336637   0.0056095 -0.188662  
H  3.4252     0.075233   2.92701    0.41094    0.384175   1.0365    
36
Energy=-232.285137465 Properties=species:S:1:pos:R:3:forces:R:3
C  5.84664   1.59266    2.64404   -0.948035   0.332611     1.10777  
N  5.70298   0.479348   1.76753    2.61351   -0.316006     1.60774  
C  6.95885   0.186401   1.10176    0.343539   1.31214     -0.812467 
C  4.52775   0.23943    1.16736   -0.816068   0.394008    -2.15547  
C  3.43364  -0.169237   1.89851   -0.397824  -0.503492    -0.252199 
C  2.22731  -0.38581    1.27448   -0.492947  -0.367815     0.038492 
C  2.05293  -0.229232  -0.101962   0.932167   1.64622      1.01714  
C  0.715143 -0.272665  -0.621449  -2.71272   -0.723551    -1.24895  
C -0.441808  0.454918  -0.557973   1.73714   -0.942765     1.18062  
C -1.79298  -0.0446399 -0.869577   0.688465   0.0372046   -1.49216  
C -2.85626  -0.179371   0.0133143 -0.017084  -0.0182629   -0.147499 
C -4.10023  -0.624606  -0.433003  -0.0330968  0.184035     0.981077 
C -4.30019  -0.845943  -1.77343    0.568066   0.120728     0.25125  
N -5.5995   -1.23269   -2.22149   -0.400419  -1.35928     -1.17211  
O -6.32514  -0.384915  -2.69007    0.0325721  0.0581344    0.305194 
O -5.84314  -2.43738   -2.22202    0.105925   1.02811      0.317582 
C -3.2382   -0.680998  -2.66661   -1.01976    0.14424     -0.18736  
C -2.00303  -0.284576  -2.24433    0.120507  -0.110863     0.26878  
C  3.18398   0.15276   -0.825737  -0.547006   0.317658    -0.505327 
C  4.38005   0.449643  -0.233079  -0.969818  -0.780989     1.55324  
H  6.79256   1.51202    3.15318    0.133062  -0.000277952  0.479561 
H  5.0179    1.7042     3.38334    0.509408  -0.445096    -0.424742 
H  5.84378   2.50784    2.08666    0.100294   0.959654    -0.496429 
H  6.92723   0.574079   0.0747552  0.310169   0.212769    -0.0381553
H  7.85174   0.673974   1.59617   -1.13725   -0.753452    -0.348533 
H  7.09597  -0.862064   0.978426   0.17732   -0.910518     0.337453 
H  3.50774  -0.398915   2.93902    0.208829   0.133293     0.405571 
H  1.40815  -0.782515   1.86777   -0.0487369  0.301254    -0.0997579
H  0.632646 -1.23538   -1.14158   -0.565566  -0.0321545   -0.0428157
H -0.485156  1.44086   -0.138793   0.385858   0.319302     0.455141 
H -2.77769   0.0780666  1.05676    0.31823   -0.0518125    0.0486357
H -4.90888  -0.751996   0.307419   0.458848   0.0848412   -0.602663 
H -3.44013  -0.749607  -3.71129   -0.103492  -0.276748    -0.529225 
H -1.23636  -0.13717   -3.01721   -0.205848  -0.0548322    0.753331 
H  3.13187   0.348495  -1.88586   -0.362625  -0.0717454   -0.164054 
H  5.09493   0.928965  -0.833471   1.03438    0.133467    -0.388643 
36
Energy=-232.813536406 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86736  -0.831775   0.435084    0.761174   -0.711554   -0.623266 
N  6.09132   0.26663   -0.033409    2.92187     0.772245   -0.386342 
C  6.65831   1.52176    0.424391    0.211028   -0.179999    1.4099   
C  4.76951   0.1327    -0.217294   -1.66702     0.650751    1.29222  
C  4.2758   -0.660085  -1.2304     -0.714802    0.095802   -0.299422 
C  2.91816  -0.81018   -1.39112    -1.13568    -0.263577   -0.49668  
C  1.98754  -0.167472  -0.572342   -0.643217    0.868759    1.1551   
C  0.540208 -0.337524  -0.365657   -1.21742    -0.423122   -1.73851  
C -0.484336  0.558936  -0.229236    0.331638    0.0522529   0.839063 
C -1.92349   0.30596   -0.00715663  1.58715    -1.47359    -1.04127  
C -2.89246   1.27007    0.237417   -0.418088   -0.0293401   0.118299 
C -4.24177   0.923308   0.3009      0.339547    1.29079     0.246029 
C -4.62349  -0.367682   0.0300864  -0.00133203 -0.131268   -0.191313 
N -6.01028  -0.709117  -0.00556212 -0.172466    0.104422    1.4103   
O -6.31162  -1.7876    -0.464827   -0.237862   -0.119628   -0.41073  
O -6.78822   0.0426365  0.577824    0.378962   -0.28201    -0.713699 
C -3.65059  -1.33201   -0.246187   -0.433581   -0.0476864  -0.41313  
C -2.32252  -1.02121   -0.273699   -0.297638   -0.136704    0.173028 
C  2.51158   0.656523   0.425376    0.329828    0.266334    0.560894 
C  3.85296   0.772831   0.664415   -0.0295561  -0.904594   -1.54043  
H  6.98456  -0.742748   1.50224     0.333005   -0.132335    0.642111 
H  7.86501  -0.921407  -0.057317   -0.492191    0.406363    0.308965 
H  6.37394  -1.76042    0.229135   -0.463012   -0.542157   -0.105302 
H  6.1765    1.81697    1.36607     0.240377    0.0438314   0.298703 
H  7.76612   1.45643    0.643229   -1.26538    -0.0922838  -0.612311 
H  6.43128   2.31909   -0.243459    0.0985252   0.452607   -0.83715  
H  4.91885  -1.11187   -1.95379     0.391683   -0.207303   -0.0609682
H  2.5638   -1.37813   -2.24684    -0.0449745  -0.118997    0.211196 
H  0.231129 -1.37641   -0.537025    0.164485    0.228681    0.215446 
H -0.322623  1.61382   -0.125657    0.718758    0.420598   -0.103153 
H -2.65257   2.31386    0.356554    0.296426   -0.00108356  0.0984336
H -4.97659   1.7136     0.53291     0.355036   -0.664886   -0.231451 
H -3.97131  -2.2988    -0.561312   -0.267203   -0.536965    0.0787728
H -1.62778  -1.82883   -0.541897   -0.313273    0.69825     0.25461  
H  1.87008   1.15193    1.13808    -0.321574   -0.0636789  -0.105474 
H  4.13074   1.24014    1.56204     0.676767    0.711082    0.597527 
36
Energy=-232.185364041 Properties=species:S:1:pos:R:3:forces:R:3
C -2.39508   4.20671  -0.804588  -0.732502  -1.05474   -0.208532  
N -1.13853   4.30363  -0.14113   -0.557384   2.36856   -0.0560578 
C -0.516947  5.60371  -0.320428  -0.959473   0.70268   -0.0505107 
C -0.365323  3.21552  -0.0104086  1.95541   -0.954217  -1.01325   
C -0.746041  2.17483   0.808531   0.485035  -0.254218   0.382891  
C  0.04306   1.05321   0.912672   0.357286  -0.511924   0.503055  
C  1.25334   0.918163  0.229658  -1.5207     0.575675  -1.51114   
C  1.87949  -0.383017  0.174862   1.73671   -2.72003    0.520755  
C  1.8597   -1.54065  -0.554133  -0.625766   2.04398    0.443229  
C  2.45282  -2.86423  -0.290742   0.357089   0.595944   1.41057   
C  3.74964  -3.15337  -0.694333   0.0852834 -0.562991   0.147551  
C  4.35513  -4.35741  -0.335765   0.752745   0.288108  -0.709864  
C  3.69566  -5.22576   0.498962  -0.852539   0.239836   0.237173  
N  4.29506  -6.44767   0.929712   1.27114   -0.200677   0.809103  
O  4.60136  -7.22037   0.0499624 -0.0745744 -0.281751  -0.0480401 
O  4.58005  -6.59319   2.11641   -0.721071   0.195234  -1.02443   
C  2.40188  -4.92086   0.930169   0.63124   -0.286364   0.359545  
C  1.777    -3.76663   0.558132  -0.212342   0.579415  -0.32314   
C  1.63385   1.99942  -0.567279   0.315426  -0.565561  -0.50137   
C  0.842466  3.09867  -0.755284  -0.995298  -0.898196   1.48119   
H -3.18175   4.41535  -0.0988257 -0.675971  -0.0565516  0.208184  
H -2.57394   3.22456  -1.30378    0.234408   0.394508   0.66251   
H -2.45194   4.93074  -1.5925    -0.164317   0.504568  -0.56075   
H -0.97318   6.07933  -1.19888    0.026614   0.234686   0.130767  
H -0.694345  6.30703   0.547483   0.254418  -0.894465  -0.625706  
H  0.515348  5.53379  -0.570969   0.857021  -0.0318313  0.409019  
H -1.61017   2.23912   1.43309   -0.449866   0.157803  -0.00156624
H -0.247612  0.287433  1.62644   -0.0411834 -0.11116   -0.309064  
H  2.53268  -0.398225  1.0565     0.124097  -0.655092   0.0540828 
H  1.31803  -1.63788  -1.47436   -0.612711   0.557069  -0.404784  
H  4.34541  -2.46081  -1.26587   -0.233495   0.16152   -0.0931485 
H  5.37395  -4.56373  -0.706991  -0.6607     0.0023247  0.36927   
H  1.95093  -5.55068   1.66284   -0.292023  -0.462372   0.196668  
H  0.777864 -3.58428   0.976844   0.551618   0.225612  -0.477865  
H  2.52689   1.96348  -1.17232    0.214428  -0.345765   0.04527   
H  1.11835   3.74803  -1.53213    0.171941   1.02037   -0.451625  
36
Energy=-232.799073303 Properties=species:S:1:pos:R:3:forces:R:3
C  1.86492   -5.49436  -1.24495  -0.485519   -0.295128   -0.436083 
N  2.33828   -4.75268  -0.124993  0.505941   -2.34628     0.784758 
C  2.17786   -5.47517   1.12477   0.683395   -1.11818    -0.165774 
C  2.2371    -3.41527  -0.122221 -1.46111     1.4803      0.914513 
C  2.99941   -2.64919  -0.976996  0.196544    0.795794    0.180519 
C  2.86629   -1.28032  -0.982756  0.351803    1.19894    -0.149258 
C  1.99036   -0.605537 -0.130155 -1.79798     0.517854    0.929874 
C  1.46202    0.771275 -0.198263  1.36957     1.40905    -0.5545   
C  0.774829   1.61223   0.633909 -0.179829   -0.728563    0.0445036
C  0.320609   3.00649   0.450304  1.28257    -1.0811     -1.63185  
C  0.367592   3.96592   1.45306  -0.345941    0.486478    0.0309565
C  0.0728189  5.30053   1.17585   0.271861   -0.332099    1.31533  
C -0.178579   5.68466  -0.118349  0.14595    -0.00655778 -0.279559 
N -0.382554   7.06319  -0.43343  -1.13016     0.116504    0.857436 
O -0.592258   7.34404  -1.59188   0.291016    0.312197   -0.343307 
O -0.494544   7.84793   0.505878  0.439445   -0.383456   -0.643678 
C -0.195926   4.72389  -1.13295   0.26768     0.495335   -0.121311 
C  0.0506322  3.40701  -0.875721 -0.0390753  -0.0343671  -0.0547135
C  1.25369   -1.40071   0.749645 -0.515341   -0.530063    0.272873 
C  1.30257   -2.76722   0.734483  1.34688     0.573302   -1.04949  
H  1.97223   -4.90012  -2.13705  -0.147912    0.20246    -0.340553 
H  0.810536  -5.84461  -1.13818   0.260847    0.491145   -0.036352 
H  2.44148   -6.38921  -1.36781   0.556157   -0.58484    -0.127128 
H  1.87306   -6.50024   0.875021  0.268793    0.0702962   0.0778928
H  3.13283   -5.56665   1.72399  -0.909684    0.471472   -0.653426 
H  1.37319   -5.10217   1.71355  -0.341181    0.482664    0.762795 
H  3.75614   -3.0815   -1.59455   0.106056   -0.350127   -0.267667 
H  3.53811   -0.703437 -1.61223  -0.242331    0.0152161  -0.117183 
H  1.89724    1.24693  -1.08625  -0.334252    0.190621    0.0464111
H  0.358732   1.29155   1.56863   0.260625   -0.712237    0.523244 
H  0.657855   3.73197   2.46412  -0.060141   -0.303159    0.0117812
H  0.0869019  6.02518   2.00834   0.0110452  -0.341314   -0.713399 
H -0.282852   5.05545  -2.14258  -0.299156    0.233833   -0.461612 
H  0.0605325  2.72501  -1.7369    0.00461259  0.11147     0.777185 
H  0.514342  -0.971608  1.40852   0.0300386   0.311634   -0.0673207
H  0.559655  -3.26931   1.2797   -0.36121    -0.819094    0.684098 
36
Energy=-232.407275176 Properties=species:S:1:pos:R:3:forces:R:3
C  6.44571  -1.01039     1.60914   0.138444  -0.212112  -1.24031  
N  5.45814  -0.313632    2.36261   1.95274    0.0786336  1.54308  
C  5.56052  -0.610111    3.77983   0.503808  -1.20015   -0.0877961
C  4.26936  -0.0316191   1.80926  -2.14852   -0.904671   0.195419 
C  4.1687    0.883342    0.783907 -0.607507   0.434615  -0.0521718
C  2.94748   1.14334     0.207231 -0.75665    0.743839  -0.329493 
C  1.76829   0.527587    0.631359 -0.153306  -2.04962    0.0345052
C  0.544124  0.491937   -0.175046 -1.41218    1.31838   -0.650174 
C -0.450497 -0.356259   -0.579069  2.37523    0.883143   0.534137 
C -1.51333  -0.0012061  -1.53087  -0.52341    0.234976   0.767843 
C -1.37559   0.063817   -2.91109  -0.246466   0.199775   0.0625754
C -2.45692   0.414997   -3.71874   0.580578  -0.235646  -0.750606 
C -3.69184   0.610747   -3.15097   0.0999895 -0.303168   0.876233 
N -4.84362   0.906563   -3.9417   -0.35116   -0.379582  -1.63851  
O -5.08437   2.08237    -4.09779  -0.32788    0.107579   0.199498 
O -5.42359  -0.00748345 -4.52377   0.5569     0.743061   0.91142  
C -3.83744   0.515415   -1.76443  -0.499341  -0.248203  -0.63974  
C -2.78324   0.212097   -0.953393  0.403079  -0.105267   0.0702109
C  1.89076  -0.370085    1.69353  -0.183403  -0.632081  -0.0779462
C  3.09566  -0.710935    2.24309   0.504664   1.46787   -0.96187  
H  7.3241   -0.392302    1.52613   0.585162   0.199108  -0.314558 
H  6.10438  -1.3351      0.597273  0.0573855  0.585542   0.594769 
H  6.72046  -1.91633     2.11118   0.237548  -0.688254   0.39385  
H  5.20133  -1.63223     3.95955   0.197233  -0.325618   0.171344 
H  6.62439  -0.577216    4.16256  -1.12715    0.324475  -0.622503 
H  4.90959  -0.0010592   4.36176  -0.20639    0.864231   0.296476 
H  5.00723   1.46251     0.463977  0.46098   -0.035628  -0.0949637
H  2.89246   1.92657    -0.543704 -0.0334567 -0.270963  -0.160562 
H  0.40884   1.54135    -0.465923 -0.32156   -0.195646  -0.714528 
H -0.476851 -1.39239    -0.304473  0.226137  -0.362479   0.270173 
H -0.453051 -0.179017   -3.41227   0.20344    0.107918   0.246561 
H -2.29602   0.489855   -4.80818  -0.263712  -0.0669484  0.706439 
H -4.82062   0.561043   -1.3544   -0.487762   0.276606   0.213471 
H -2.99345   0.114002    0.1204    0.518635   0.0514917 -0.565148 
H  1.04257  -0.931926    2.05379  -0.326778   0.111988  -0.189549 
H  3.10146  -1.54432     2.88083   0.374671  -0.517192   1.00243  
36
Energy=-232.965227002 Properties=species:S:1:pos:R:3:forces:R:3
C  3.65      0.8749    -5.1886    0.486587  -0.292928  -0.172532 
N  2.84897   1.67551   -4.32497   0.601504   1.82762   -1.9303   
C  3.30254   3.05401   -4.28202   0.922224  -0.124763  -0.82482  
C  2.28327   1.12351   -3.24137   0.517443  -0.119459   2.2941   
C  1.26373   0.205443  -3.36914  -0.415663  -0.0520036  0.543075 
C  0.710698 -0.373144  -2.25069  -0.805148  -0.582772   0.941633 
C  1.12493  -0.0553142 -0.955728  0.733478   0.860501   0.382897 
C  0.843344 -0.608454   0.369454 -2.13547   -0.834971   0.868665 
C  0.154769 -0.0532015  1.41325   0.83375   -0.703576  -0.690198 
C -0.167185 -0.724982   2.67681   0.26915    0.660484  -0.649527 
C  0.455692 -1.9067     3.05599  -0.205529  -0.515246   0.714373 
C  0.125254 -2.53177    4.25807   1.04627   -0.536643  -0.65054  
C -0.758955 -1.92605    5.11655  -0.338726  -0.0277428 -0.244576 
N -1.06042  -2.55264    6.36276  -0.996722   0.746107   0.728505 
O -0.137167 -2.97376    7.02238   0.12929   -0.389039  -0.110793 
O -2.23034  -2.52428    6.73845   0.781138  -0.117897  -0.350853 
C -1.36321  -0.720942   4.74863   0.127254  -0.228439   0.610044 
C -1.08326  -0.113874   3.55942   0.176623   0.145784  -0.361825 
C  2.13575   0.901896  -0.850801  0.512231   0.192086   0.0301508
C  2.76157   1.44396   -1.93914  -1.2808    -0.939166  -0.878495 
H  3.26394  -0.130716  -5.20219   0.0268226 -0.403192   0.0601684
H  4.73322   0.869608  -4.91954  -0.433108  -0.110875   0.234108 
H  3.61617   1.25966   -6.18814  -0.156115   0.291957  -0.738004 
H  4.39875   3.05835   -4.21622   0.208889   0.121243  -0.174323 
H  3.03979   3.63534   -5.21606  -0.0427041 -0.733664   0.93093  
H  2.98832   3.55793   -3.39849  -0.75386    0.3859     0.395209 
H  0.82947  -0.0228327 -4.31795   0.0793525 -0.0745622 -0.429618 
H -0.142641 -1.0322    -2.38424   0.204759  -0.124707   0.0894419
H  1.07594  -1.67525    0.479122  0.0191947  0.325334  -0.149403 
H -0.194359  0.960554   1.40445  -0.0284529  0.325617  -0.413798 
H  1.22897  -2.36849    2.46436  -0.109597   0.0868686 -0.193171 
H  0.617763 -3.48817    4.50525  -0.394441   0.657417   0.0272932
H -1.95926  -0.212137   5.4716   -0.508728   0.0738308  0.311277 
H -1.56872   0.852754   3.36758   0.416477  -0.567721  -0.233308 
H  2.55546   1.1719     0.106186 -0.207515  -0.133321   0.266455 
H  3.64229   1.98352   -1.75343   0.720135   0.911935  -0.232242 
36
Energy=-233.424080743 Properties=species:S:1:pos:R:3:forces:R:3
C -0.508918 -5.46924  -0.352423  -0.272436    0.264272  -0.160838 
N  0.798441 -4.87095  -0.415289   0.200069   -2.08078   -0.730801 
C  1.96362  -5.74895  -0.275987  -0.495527    0.875473   1.63837  
C  0.944144 -3.52671  -0.24135    0.049828    1.22078    0.106309 
C  0.473802 -2.59968  -1.19764    0.0311395  -0.0385902 -0.699255 
C  0.591784 -1.24063  -1.01954    0.243814   -0.115579   0.584964 
C  1.22534  -0.730497  0.126536  -0.664112    0.277426  -0.323598 
C  1.4293    0.651916  0.422268   0.329733    0.669191   0.361397 
C  0.919424  1.70194  -0.247196   0.303137    0.354788   0.0732157
C  1.22156   3.10045  -0.0438316 -0.461002    0.426418  -0.129295 
C  2.28544   3.56088   0.75703   -0.113459   -0.26746   -0.461493 
C  2.54515   4.90289   0.909454  -0.474439   -0.2073    -0.295088 
C  1.72712   5.83721   0.2761     0.0421051  -0.200267  -0.162767 
N  2.03535   7.22907   0.353482   0.426369   -0.562058   0.984652 
O  2.92295   7.53173   1.143     -0.282676    0.27415   -0.437219 
O  1.39795   7.99933  -0.321799  -0.109654    0.404407  -0.250262 
C  0.657769  5.40489  -0.502796  -0.0270216   0.0985596 -0.200562 
C  0.407521  4.0769   -0.694093   0.221813   -1.00598    0.457155 
C  1.65161  -1.63533   1.07182    0.734972   -0.7101     0.651675 
C  1.56211  -2.99268   0.902413  -0.506032   -0.0259374 -0.370722 
H -0.80921  -5.50507   0.691184  -0.290813   -0.365745   0.406613 
H -0.622409 -6.47464  -0.80262    0.492866    0.64329    0.135261 
H -1.18857  -4.78202  -0.839686  -0.370774    0.0137209 -0.267099 
H  2.60076  -5.23434   0.463968   0.253755   -0.562979  -0.294824 
H  1.74805  -6.7693    0.0992339 -0.158893    0.71482   -0.352283 
H  2.44887  -5.75814  -1.22036    0.622147   -0.382843  -0.77612  
H  0.118817 -2.88928  -2.19964   -0.10662    -0.367154   0.841787 
H  0.194313 -0.56922  -1.75217    0.0394364   0.147647  -0.28906  
H  2.06249   0.838126  1.30142   -0.214181   -0.0459109 -0.454484 
H  0.212952  1.52517  -1.02928   -0.260004   -0.13416   -0.389957 
H  2.97871   2.83763   1.15946   -0.118943    0.0357184  0.189007 
H  3.3643    5.22958   1.50113    0.467142    0.252964   0.282861 
H  0.024391  6.11107  -0.992567  -0.129094    0.500258  -0.134837 
H -0.435535  3.7725   -1.3227     0.431338    0.0264905  0.316518 
H  2.11592  -1.29116   1.98354    0.00530659  0.188302   0.0697798
H  1.87237  -3.62313   1.71133    0.160708   -0.315835   0.0810002
36
Energy=-231.793636807 Properties=species:S:1:pos:R:3:forces:R:3
C  6.0881    0.817577   2.67196    -0.217391     0.0275717   0.035114   
N  5.8991    0.734614   1.2477      1.34496      0.274217   -0.318023   
C  6.85736   1.40458    0.361738   -0.575096    -1.13855    -0.102524   
C  4.67557   0.414071   0.739077   -1.4495      -0.529776   -0.378543   
C  4.1238   -0.87717    0.891882    0.57831     -0.448027   -0.373952   
C  2.87883  -1.20352    0.405881   -0.952173     0.65578    -0.529394   
C  2.12276  -0.250379  -0.297686   -1.26056      1.4408      2.18019    
C  0.657794 -0.117599  -0.606465   -0.387239    -2.46734    -1.56212    
C -0.52956   0.053553   0.00312539  1.24463     -0.424605    1.52001    
C -1.88081  -0.350409  -0.357537   -0.390968     0.671747   -2.68062    
C -2.85262  -1.05657    0.378749    1.17189      0.970121    0.172891   
C -4.08986  -1.34342   -0.149109    0.126449     0.447237   -0.716433   
C -4.38963  -0.947484  -1.45165     0.781037    -0.00926678  0.282001   
N -5.69065  -1.17992   -1.99213    -0.883248     0.363073    0.586224   
O -6.59001  -0.542387  -1.45596     0.400422    -0.497239   -0.433153   
O -5.82657  -1.97555   -2.88883     0.0282647    0.0697984  -0.165937   
C -3.43686  -0.267219  -2.20435    -0.465103    -0.0881305  -0.237592   
C -2.21759   0.0573025 -1.68392     0.414969    -0.562989    0.78623    
C  2.64867   1.01598   -0.414873    0.91909      0.843503   -0.50959    
C  3.89553   1.35387    0.0436831   0.420161    -0.427158    0.412735   
H  5.74856   1.7983     2.99361     0.135505     0.473824    0.463977   
H  7.11232   0.639437   3.05358    -0.441859     0.0023456  -0.612153   
H  5.41155   0.101005   3.11965    -0.000249185 -0.2905      0.21367    
H  7.33497   0.554594  -0.155683    0.265965     0.517142   -0.25334    
H  6.45644   2.0982    -0.404105   -0.00336446  -0.34296     0.691651   
H  7.56107   1.87274    1.00439     0.686633     0.630603    0.16897    
H  4.69439  -1.73942    1.27245    -0.067736     0.888485    0.213248   
H  2.48149  -2.18377    0.56942    -0.145274    -0.322737    0.00222748 
H  0.674778 -0.442926  -1.65641    -0.961419    -0.175594   -0.0851824  
H -0.553077  0.478712   0.983273    0.504075    -0.076562    0.989956   
H -2.65796  -1.26881    1.41929     0.121256    -0.259521   -0.0304483  
H -4.8162   -1.85906    0.429131   -0.408323    -0.266415    0.334742   
H -3.65494   0.0409364 -3.20296    -0.323383     0.0711119  -0.4433     
H -1.49644   0.603253  -2.30071    -0.32448     -0.256246    0.43183    
H  2.09219   1.79135   -0.919258   -0.201494     0.0263383   0.000234667
H  4.20517   2.37584   -0.0445355   0.315241     0.209924   -0.0536028  
36
Energy=-233.095667003 Properties=species:S:1:pos:R:3:forces:R:3
C  4.79332    1.46042   -4.37992   0.11595     0.650427   0.231723 
N  4.95184    1.02169   -3.01759   1.35088     0.750821  -0.283591 
C  6.25116    0.512828  -2.56825  -0.803438   -0.820628  -1.75996  
C  3.84219    0.720265  -2.28527  -1.32314    -0.424807   0.896903 
C  2.95259    1.72283   -1.83964   0.261411    0.532965   0.089306 
C  1.81604    1.42724   -1.12304  -0.126596   -0.828687   0.335218 
C  1.52237    0.0960413 -0.78128  -0.00489052  0.180269   0.646923 
C  0.55421   -0.446232   0.157007 -1.46429     0.389516  -0.562126 
C -0.0411979  0.209346   1.17012   0.207116   -0.380259  -0.0951122
C -1.08131   -0.288908   2.04136  -0.667054    0.267918   0.425104 
C -1.30543   -1.65453    2.30603   0.447701    0.565356  -0.0593667
C -2.31581   -2.07104    3.1411   -0.0297465   0.624276   0.12872  
C -3.15629   -1.12583    3.72712   0.281039    0.173379  -0.343101 
N -4.16486   -1.53279    4.65217   0.537628   -0.849697   0.298889 
O -3.80695   -2.36781    5.47524  -0.412346    0.349535  -0.316287 
O -5.27336   -1.06651    4.55535  -0.197864    0.250974   0.114776 
C -2.96603    0.227308   3.46273  -0.24589    -0.0411499  0.131406 
C -1.94632    0.660337   2.66558   0.883643   -0.405156  -0.827382 
C  2.37289   -0.880907  -1.24622   0.775435   -0.797757  -0.344116 
C  3.52068   -0.604348  -1.94278  -0.108397    0.578214  -0.43265  
H  3.74866    1.71172   -4.54149  -0.109661   -0.188527  -0.0804035
H  5.13914    0.787491  -5.1886   -0.0849764  -0.0773623  0.615076 
H  5.34086    2.39258   -4.43371   0.370646    0.398839  -0.593669 
H  6.27655   -0.511891  -2.97765   0.766661   -0.0849851  0.279246 
H  7.12932    1.06565   -2.95761  -0.809248   -0.0258888  0.214056 
H  6.23441    0.473407  -1.50733   0.195125    0.0680729  0.787    
H  3.17226    2.80058   -1.9034    0.118      -0.715426  -0.589689 
H  1.14968    2.212     -0.830383 -0.141215    0.243433   0.232117 
H  0.147459  -1.41692   -0.160533  0.37306     0.243517   0.446865 
H  0.278461   1.20164    1.40502   0.1736      0.505802  -0.0124088
H -0.591391  -2.37545    1.93715  -0.144392   -0.0248206 -0.20144  
H -2.45592   -3.10398    3.34412  -0.0957653  -0.57502    0.184234 
H -3.6034     0.960316   3.90566  -0.402871    0.160656   0.312906 
H -1.81911    1.73318    2.48849   0.0559612  -0.540745   0.039617 
H  2.17285   -1.92079   -1.03666  -0.134422   -0.0765789  0.11875  
H  4.0981    -1.42863   -2.3105    0.39235    -0.0764771 -0.0275324
36
Energy=-230.29114407 Properties=species:S:1:pos:R:3:forces:R:3
C -2.81066   -4.10923   -0.805927  -0.538303   0.318509  -0.277254 
N -1.97975   -3.34137   -1.69658   -0.787927  -0.72435   -1.12827  
C -1.48801   -3.94955   -2.93666    0.031232  -1.15902    1.78212  
C -1.34886   -2.2289    -1.22448    0.819673   1.33926    0.606159 
C -2.06092   -1.05161   -0.905016  -0.244802   0.0162344 -0.406733 
C -1.43775    0.0673846 -0.402864   1.50413    0.915113   0.590068 
C -0.0440994  0.0788592 -0.221962   4.14503   -1.44502   -0.236371 
C  1.31895    0.758023   0.277638  -3.98527    4.79542    0.937745 
C  2.65671    0.892619   0.223004  -0.956315  -1.93858   -0.248471 
C  3.56542    1.81262    0.889981  -0.924738   2.16888    0.203677 
C  4.64752    1.55609    1.75511   -0.623338  -0.501488  -1.09547  
C  5.39262    2.57562    2.30015   -0.349143   0.445362  -0.491912 
C  5.06199    3.89861    2.01099   -0.330613  -0.35934   -0.189026 
N  5.86706    4.9682     2.50731    0.843895  -0.597658   0.188921 
O  7.07242    4.74573    2.52738   -0.548333   0.330404   0.113459 
O  5.32908    5.97927    2.88663   -0.0760282  0.279707  -0.0980379
C  3.98378    4.17532    1.17554    0.1902     0.356092   0.104227 
C  3.25631    3.17564    0.597434  -0.140095  -0.983705   0.370457 
C  0.641715  -1.08101   -0.501873  -0.308589  -2.70966   -1.42466  
C  0.0416861 -2.19803   -1.02275   -0.732674  -0.456054   0.130339 
H -2.91054   -3.56453    0.1289     0.169814  -0.0669429  0.145065 
H -2.51589   -5.15517   -0.592582   0.289709   0.503244  -0.288402 
H -3.79009   -4.10214   -1.26668   -0.66144   -0.51888    0.0230804
H -0.784152  -4.71845   -2.57379    0.120887  -0.253569  -0.763192 
H -2.2628    -4.44882   -3.55212    0.192428   0.547818   0.531535 
H -0.957127  -3.20601   -3.47768    0.256987   0.47678   -0.572072 
H -3.11983   -0.893796  -1.16518    0.523384  -0.659086   0.353007 
H -2.01603    0.929632  -0.142756  -0.222401   0.385883  -0.0570765
H  0.721303   1.56262    0.729261   1.42192    0.95019    1.19124  
H  3.22938    0.169201  -0.316182   0.30874   -0.803028  -0.430555 
H  4.96647    0.533906   1.89322   -0.170261  -0.0664997  0.25486  
H  6.21727    2.36121    2.93403    0.480014  -0.0841659  0.341184 
H  3.72104    5.18451    0.946982   0.0870842  0.549927   0.026592 
H  2.42172    3.42975   -0.0639498  0.424257  -0.27493    0.304078 
H  1.70914   -1.13188   -0.349269  -0.197051  -0.405626  -0.178281 
H  0.642573  -3.07404   -1.16285   -0.0120639 -0.371216  -0.312037 
36
Energy=-231.996412009 Properties=species:S:1:pos:R:3:forces:R:3
C -1.69514   0.0752267 -5.18162  -0.0848186   0.114735   0.17387  
N -0.371784  0.299416  -4.66241   0.756554    1.49425   -1.77552  
C  0.784273  0.220686  -5.56105  -1.67852    -1.27583   -0.393632 
C -0.144687  0.239914  -3.31952  -0.033488    0.13632    1.62925  
C -0.653991  1.2181    -2.43698  -0.0648897   0.346887  -0.309305 
C -0.453356  1.15315   -1.0775    0.829767   -0.737639   0.959948 
C  0.306492  0.1082    -0.524468  1.80514     0.148408   0.264194 
C  1.07036  -0.237707   0.73999  -2.38099     1.61296    1.98308  
C  2.03309   0.389437   1.44038   0.00599486 -0.313785  -1.69     
C  2.58407   0.118414   2.75813  -1.10416    -0.627778   1.62935  
C  3.85421  -0.37317    3.11913  -0.656308    0.841799  -0.865172 
C  4.19672  -0.590449   4.43334  -0.71504     0.13948    0.257643 
C  3.26231  -0.340512   5.43716   0.00344591 -0.265174  -0.754293 
N  3.63351  -0.511118   6.80556  -0.0981842   0.972637   0.48758  
O  3.51242   0.498801   7.4898   -0.00682592 -0.696822  -0.0967309
O  4.05813  -1.57468    7.18516   0.094721   -0.0871229 -0.0404446
C  1.99452   0.125464   5.10149   0.229461    0.208713   0.515157 
C  1.64998   0.380833   3.80578   0.443935   -0.425073  -1.03442  
C  0.772049 -0.861234  -1.38321   0.295305   -0.666968  -1.1834   
C  0.600624 -0.802306  -2.74197  -0.817959    0.184842  -0.352519 
H -1.93245  -0.977034  -5.05122  -0.258765   -0.497096  -0.299081 
H -1.87619   0.365399  -6.2349    0.544055   -0.022329   0.636881 
H -2.37505   0.620781  -4.53997  -0.381107    0.248915  -0.0110915
H  0.667337 -0.777892  -6.01653   0.648082    0.149077  -0.434232 
H  0.800943  0.974564  -6.37331  -0.200921   -0.179019   0.658095 
H  1.66557   0.242472  -4.96926   0.71718     0.195744   0.254611 
H -1.11275   2.16075   -2.77583  -0.0652577  -0.881239  -0.243654 
H -0.88239   1.8964    -0.43795   0.0331072   0.359438   0.212891 
H  0.417081 -0.954483   1.25765   0.796331   -0.288215   0.120822 
H  2.59288   1.16875    0.969944  0.207828    0.529304  -0.620876 
H  4.60868  -0.465421   2.35237  -0.0573394  -0.265961  -0.074098 
H  5.16624  -0.942176   4.6866    0.547417   -0.199558   0.162649 
H  1.27058   0.320332   5.86153  -0.166944    0.0430213  0.509756 
H  0.647502  0.757878   3.57905   0.540573   -0.205292  -0.0294073
H  1.334    -1.70058   -1.00245   0.0911064  -0.0477347  0.146145 
H  0.951893 -1.6259    -3.33052   0.181508   -0.0438944 -0.394048 
36
Energy=-232.487370795 Properties=species:S:1:pos:R:3:forces:R:3
C  1.69658   0.139335   5.58445   0.225154   -0.635597    0.896594  
N  2.16335  -0.914622   4.71984  -0.284568   -0.771989   -0.920768  
C  3.19057  -1.8826     5.12179  -1.4536      0.530044    1.06641   
C  1.9556   -0.762071   3.38117  -0.403929    0.187941   -1.75702   
C  0.661204 -0.82553    2.81937  -0.403062   -0.588134    0.195193  
C  0.437547 -0.646441   1.4738    0.672645    0.291905   -0.349419  
C  1.51677  -0.423632   0.601582 -0.831151    1.3358      0.384667  
C  1.43589  -0.0276496 -0.78537  -0.318441   -0.938699   -1.74781   
C  0.531981  0.721424  -1.44304  -0.723539    0.845401    0.606185  
C  0.1903    0.932547  -2.84519   1.66787    -1.58899    -1.03664   
C -0.210368  2.10935   -3.50837   0.499009   -0.489392    1.09575   
C -0.363807  2.1508    -4.87454   0.127266   -0.804982   -0.021645  
C -0.139677  0.998462  -5.6263    0.266131    0.389755    0.88913   
N -0.214441  1.07296   -7.05031  -1.00699    -0.800043   -0.624429  
O -1.27072   0.691567  -7.54185   0.719555    0.362557    0.110517  
O  0.755374  1.44668   -7.66298  -0.00930567  0.159912   -0.00108468
C  0.236403 -0.180553  -4.98945  -0.0725027  -0.00260303 -0.567509  
C  0.42831  -0.230226  -3.63908  -0.374409    0.656119    0.663224  
C  2.77234  -0.328418   1.15696   1.04471    -0.481434    0.161409  
C  3.0173   -0.525103   2.49128  -0.568558    0.048526    0.333267  
H  0.949451 -0.308606   6.23385  -0.511993    0.231211    0.338472  
H  1.29111   1.07174    5.14559   0.411766   -0.930522   -0.306507  
H  2.54137   0.381165   6.2165    0.256168    0.558466    0.363791  
H  2.81777  -2.19077    6.11393   0.53636    -0.284624   -0.131536  
H  3.30802  -2.78995    4.49626  -0.40583     0.980885    0.0589107 
H  4.09998  -1.34589    5.23273   1.28515     0.0598496   0.164161  
H -0.226968 -1.1605     3.37867   0.742804    0.528833    0.216129  
H -0.56143  -0.670091   1.09039  -0.277695   -0.108912   -0.186565  
H  2.20653  -0.559294  -1.36156  -0.233031    0.351275   -0.140146  
H -0.144697  1.32934   -0.882195 -0.361635    0.191829    0.998021  
H -0.280639  3.02395   -2.93896  -0.217979   -0.00190315  0.0627707 
H -0.64691   3.05297   -5.35802  -0.120533    0.525089   -0.264045  
H  0.410707 -1.06933   -5.55463   0.0577284  -0.298698   -0.454002  
H  0.735495 -1.17188   -3.17274  -0.151729    0.563005   -0.151159  
H  3.62939  -0.127014   0.532309 -0.0089091   0.0954383  -0.211291  
H  4.01799  -0.381841   2.84651   0.227088   -0.167318    0.266967  
36
Energy=-232.530249288 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77172   -0.993829 -1.46802    0.853314   -0.517081   0.452864 
N  5.84386   -1.49005  -0.483632  -0.39347     0.280412   1.06526  
C  6.02002   -2.76649   0.218486   1.72935     1.07238   -0.902881 
C  4.58767   -0.960474 -0.486627  -1.67225     0.801597   0.111844 
C  4.34501    0.375736 -0.0983412  0.368766    0.151614   0.292224 
C  3.08526    0.928051 -0.123135  -1.12974    -0.471841  -0.0786217
C  1.98062    0.151219 -0.512294  -0.724727   -0.523297   1.01282  
C  0.503447   0.249354 -0.367144   0.0134427   2.70705   -0.907267 
C -0.235285   0.699411  0.663596   0.737136    0.237348  -0.462613 
C -1.62561    1.10219   0.691079  -1.11348    -0.835044   0.170946 
C -2.26803    1.762    -0.375295   0.444275   -0.699127   0.175013 
C -3.6151     2.03809  -0.345956   0.143599   -0.139899   0.586644 
C -4.36594    1.67822   0.772073   0.303002   -0.221293  -0.127416 
N -5.77958    1.87789   0.777609   0.348867    0.984744  -0.527873 
O -6.20046    2.71587  -0.0119779 -0.156945   -0.495149   0.338805 
O -6.44629    1.24951   1.5626    -0.311573   -0.176095   0.169793 
C -3.74746    1.0444    1.84578   -0.2055     -0.110341   0.0622626
C -2.41949    0.730507  1.81826    1.11342     0.499885  -0.495056 
C  2.22541   -1.13945  -0.922449   0.502872   -1.17543   -0.334349 
C  3.46964   -1.71351  -0.884387   0.545171    0.518977  -0.233702 
H  7.63389   -0.631514 -0.914863   0.469759    0.46002   -0.135699 
H  6.44566   -0.21959  -2.18956   -0.379589   -0.577876   0.830482 
H  7.10601   -1.86851  -2.01099    0.250321   -0.162337  -0.691665 
H  7.09145   -2.96335   0.0407372 -0.333512   -0.446117   0.368892 
H  5.84346   -2.76079   1.31264   -0.154674    0.437983  -0.760639 
H  5.43459   -3.49663  -0.283071  -0.498272   -1.01754   -0.0621265
H  5.10328    1.01523   0.381188   0.00632312 -0.591082  -0.728736 
H  2.9462     1.95401   0.148164  -0.108014    0.285468   0.267257 
H  0.0542398  0.218193 -1.37002   -0.233409   -0.421541   0.506687 
H  0.231758   0.839493  1.61452    0.416292   -0.168029   0.506942 
H -1.70901    1.9445   -1.28075    0.086645    0.22024    0.0909889
H -4.08496    2.51817  -1.1685    -0.340025    0.24021   -0.445006 
H -4.31213    0.764165  2.70738   -0.466449   -0.0678357  0.259284 
H -1.96827    0.221273  2.67594   -0.101275    0.22152   -0.484777 
H  1.41377   -1.76582  -1.26035   -0.194167    0.0210006  0.0162679
H  3.57832   -2.70716  -1.2703     0.184509   -0.3235     0.0931497
36
Energy=-231.301915747 Properties=species:S:1:pos:R:3:forces:R:3
C -1.63969     1.94235    -4.56176   0.0919913  0.0368326   0.0386482
N -0.281375    1.47345    -4.48222   0.734443   0.676731   -1.4935   
C  0.36237     0.840111   -5.63829  -2.09327    0.621245   -0.171762 
C  0.304721    1.29003    -3.26512   0.647555   0.136414    1.47073  
C  0.619825    2.37852    -2.42192   0.49542    0.322661   -0.366446 
C  1.18679     2.20296    -1.1808    0.499029  -1.01771     1.157    
C  1.50318     0.911845   -0.724675 -2.39213   -3.2334      1.19551  
C  1.75512     0.0483724   0.562019  2.4686     4.34822     0.959345 
C  1.39293    -0.936352    1.40454  -0.240145   0.452685   -1.53805  
C  1.92366    -1.25565     2.71235   0.156192   0.130435    0.774968 
C  3.24839    -0.975799    3.1022   -0.599386   0.37962    -0.186256 
C  3.68948    -1.21603     4.38259  -0.568073  -0.177345   -0.175604 
C  2.81617    -1.76958     5.31755   0.470483   0.230894   -0.429309 
N  3.26613    -1.95383     6.66039  -1.33808   -0.302727    0.0648412
O  2.42717    -2.43346     7.41464   0.631948   0.0818088   0.171193 
O  4.3758     -1.59819     6.97299   0.289524  -0.0221582   0.0782723
C  1.50916    -2.07339     4.94807  -0.0362302 -0.00338632  0.240091 
C  1.04445    -1.80817     3.69248   0.42616    0.0998101  -1.32509  
C  1.16357    -0.148091   -1.53411  -0.296706  -0.705919   -2.26077  
C  0.618158    0.00798653 -2.78201  -0.215102   0.50821    -0.396356 
H -2.28317     1.06859    -4.61718  -0.518667  -0.205735   -0.27052  
H -1.88576     2.63365    -5.39118   0.492765  -0.355004    0.305126 
H -1.86341     2.42386    -3.61851  -0.0809813  0.303845    0.117579 
H -0.509031    0.565725   -6.2577    0.589885  -0.209698   -0.325188 
H  1.02535     1.49394    -6.2394   -0.26096   -0.118642    0.603506 
H  0.854501   -0.0394681  -5.30432   0.636906  -0.596084   -0.0353614
H  0.572464    3.43043    -2.74614  -0.504968  -0.757051   -0.0892047
H  1.38164     3.05098    -0.55756   0.101778   0.313969    0.220868 
H  2.60986     0.687165    0.82638   0.389389  -0.560497    1.60441  
H  0.639262   -1.62961     1.09895  -0.851239  -0.0968771  -0.118322 
H  3.89004    -0.451644    2.40996   0.0760509 -0.243747   -0.108558 
H  4.68617    -0.979365    4.66262   0.551391   0.125255    0.232605 
H  0.831337   -2.49768     5.65536  -0.125561  -0.147873    0.47586  
H  0.00696168 -2.04957     3.43973   0.504232   0.182916    0.0089959
H  1.3576     -1.16064    -1.21414  -0.077777  -0.0399968  -0.0413561
H  0.337843   -0.873159   -3.32338  -0.0544755 -0.157703   -0.387889 
36
Energy=-233.217883158 Properties=species:S:1:pos:R:3:forces:R:3
C -0.868217  -3.52506    4.0457    -0.326158  -1.03978     0.0266556
N -0.266243  -3.76895    2.75949    0.374136   0.51414    -1.07333  
C  0.27538   -5.07747    2.3748    -1.52174    0.434263    0.273807 
C  0.183448  -2.68548    2.06498    0.427965   1.3713     -0.876101 
C -0.705769  -1.73786    1.51144   -0.566895  -0.0768495  -0.238415 
C -0.261904  -0.627068   0.831902   0.701     -0.0753588  -0.0727705
C  1.11471   -0.419841   0.639204  -0.256502   0.247751   -0.413066 
C  1.75803    0.567861  -0.18607    0.104132   1.05278     0.40722  
C  1.14841    1.37987   -1.06908    0.342507   0.141106   -0.17853  
C  1.76083    2.40449   -1.88368   -0.289243   0.430482   -0.305115 
C  3.1534     2.54565   -2.04497   -0.433497  -0.374467   -0.111902 
C  3.69114    3.52845   -2.84286   -0.60728    0.00179884  0.181162 
C  2.84462    4.42397   -3.49454    0.411132  -0.214893    0.388463 
N  3.40713    5.40356   -4.3684    -1.22206   -0.215095   -0.414656 
O  2.62352    5.84514   -5.20132    0.526138   0.258712    0.112381 
O  4.57416    5.6942    -4.2728     0.30935    0.0928636   0.0487571
C  1.46653    4.31587   -3.33247   -0.0582209  0.0790963  -0.256341 
C  0.914616   3.32472   -2.57365    0.300502  -0.7662      0.806353 
C  1.97885   -1.32672    1.20912    0.745937  -0.872847    0.348359 
C  1.55536   -2.45005    1.87083   -0.534808   0.204657    0.264096 
H -1.87296   -3.93519    3.99229   -0.539196   0.109097    0.3103   
H -0.912851  -2.4931     4.44501    0.340615  -0.532156   -0.863948 
H -0.321742  -4.15178    4.73868    0.176629  -0.0357143   0.700422 
H -0.64838   -5.66954    2.25473    0.471883  -0.416574   -0.0922159
H  0.854011  -5.13907    1.43153   -0.423625   0.627104    0.760704 
H  0.823197  -5.43565    3.21085    0.8023    -0.795254    0.553076 
H -1.79569   -1.88906    1.45581    0.644786  -0.167878    0.668589 
H -0.966018   0.0851531  0.454428  -0.213195   0.126757   -0.225559 
H  2.81565    0.744126   0.0565787 -0.421741  -0.280806   -0.338645 
H  0.0948442  1.28427   -1.22031   -0.476851  -0.131172   -0.0516812
H  3.80048    1.7897    -1.62607    0.0283037  0.143952    0.150756 
H  4.74291    3.60586   -2.96779    0.592986   0.0848409  -0.143812 
H  0.808326   4.99596   -3.8264    -0.0879604  0.407563   -0.323869 
H -0.174162   3.26258   -2.47751    0.536902  -0.0651438   0.0226302
H  3.04603   -1.19375    1.11565    0.0991707  0.141441   -0.094628 
H  2.29602   -3.07549    2.32728    0.0425909 -0.409522    0.0508601
36
Energy=-230.539425351 Properties=species:S:1:pos:R:3:forces:R:3
C  3.11947    3.49761  -4.12099  -0.147448   0.300041  -1.01247  
N  2.00976    2.57856  -4.1353   -0.330269  -0.774148  -0.330557 
C  0.767808   2.82975  -4.87536   1.85077    1.02872   -0.511458 
C  1.95145    1.65411  -3.13507  -0.067341  -1.31596    1.23146  
C  2.8752     0.588579 -3.05496  -0.0829216 -0.290623  -0.443721 
C  2.84177   -0.334203 -2.03516  -0.643329  -0.636552   1.50943  
C  1.84736   -0.257441 -1.04501  -2.73058    2.32334    2.86504  
C  1.27914   -0.675821  0.389709  4.18177   -4.44588   -1.69383  
C  0.457329  -0.524317  1.4444    0.648556   0.531544  -1.26413  
C  0.39175   -1.35189   2.62736  -0.476938  -0.352344   0.4396   
C  1.40639   -2.24968   3.01426  -0.161054   0.629672  -0.144018 
C  1.29907   -3.01168   4.15423  -0.474965   0.40098    0.0402453
C  0.151812  -2.91442   4.9401   -0.0480143  0.210292  -0.328842 
N  0.0530201 -3.64104   6.16514   1.06235   -0.0869454 -0.0406188
O  1.10192   -3.75344   6.78961  -0.58162   -0.123133  -0.0915467
O -1.01333   -4.10506   6.48631  -0.311105   0.0289006  0.203175 
C -0.872047  -2.04939   4.56522  -0.0794088 -0.120068   0.192596 
C -0.766645  -1.25954   3.45715   0.68302    0.191449  -1.12117  
C  0.970378   0.801343 -1.10714  -1.11602    2.09746   -1.96723  
C  0.97466    1.71778  -2.12655   0.443403   0.271276  -0.488787 
H  3.73637    3.24629  -4.97939   0.667833   0.0852746 -0.13637  
H  3.75777    3.57542  -3.21938  -0.820919  -0.507384  -0.324162 
H  2.68421    4.46553  -4.33385   0.176029   0.640181   0.159527 
H  1.0787     3.64974  -5.54562  -0.642746  -0.235033  -0.0658834
H  0.384234   1.99696  -5.49802   0.52788    0.204563   0.668486 
H  0.0441063  3.18711  -4.18548  -1.06203    0.234921   0.290137 
H  3.58204    0.336717 -3.86169  -0.309851   0.747727   0.431407 
H  3.57878   -1.10907  -1.99132   0.240311  -0.358895  -0.0519615
H  1.89945   -1.58106   0.324326 -0.236817  -0.810521   1.90056  
H -0.228932   0.294804  1.45397  -0.422221   0.499369   0.122754 
H  2.33554   -2.24613   2.46442  -0.111632  -0.182635  -0.148759 
H  2.08376   -3.6678    4.43984   0.42928   -0.361364   0.234868 
H -1.75536   -1.96649   5.15903  -0.303794  -0.117604   0.424072 
H -1.5867    -0.581976  3.1984    0.458187  -0.262814   0.046398 
H  0.20844    0.921343 -0.351936  0.0112909  0.280465  -0.326904 
H  0.288976   2.53912  -2.06885  -0.219661   0.275732  -0.267341 
36
Energy=-232.704707796 Properties=species:S:1:pos:R:3:forces:R:3
C -3.30171    5.17323   1.45713  -0.356679   1.21365    1.16545  
N -2.54947    4.68863   0.351143 -0.902947   2.65166   -1.56654  
C -1.8105     5.77451  -0.266118  0.245893   0.369273  -0.7289   
C -2.05601    3.41639   0.358375  1.30832   -2.00658   -0.183701 
C -2.45119    2.48757  -0.646069  0.161689   1.35016   -0.328665 
C -1.98497    1.20184  -0.684845  0.445931  -0.339392  -0.334746 
C -1.03041    0.776477  0.233683 -0.0333401 -0.122      0.843329 
C -0.614821  -0.633119  0.251568 -0.852609   0.830457  -0.587214 
C -1.14465   -1.65801  -0.441494 -0.0785884  0.52584   -0.0708151
C -0.618673  -3.02508  -0.454945 -1.62584    0.947652  -1.38684  
C -0.208314  -3.70698   0.664866 -0.38085   -0.404498   0.949276 
C  0.0681183 -5.04029   0.548223  0.616506  -0.898203   0.682813 
C  0.0309939 -5.69701  -0.689838  0.802978   0.45139    2.16873  
N  0.469458  -7.03848  -0.722815 -0.790692  -0.421121  -1.25827  
O  0.971325  -7.51482   0.254703  0.57109   -0.360335   0.921525 
O  0.258944  -7.65551  -1.75493   0.148085  -0.0236986 -0.0725783
C -0.367028  -5.0125   -1.7926   -0.646121   0.666404  -0.745934 
C -0.794113  -3.70991  -1.68451   0.502705   0.540224   0.384887 
C -0.553627   1.70612   1.21913  -1.10255   -1.27039   -0.729124 
C -1.08554    2.98415   1.29946  -0.411707  -0.964662  -0.406076 
H -2.92374    4.71701   2.35508   0.0117722 -0.134154   0.862977 
H -4.32425    4.86473   1.31853  -0.67717   -0.0253293  0.139246 
H -3.31189    6.32365   1.64787   0.309282  -1.90909   -0.710396 
H -2.38581    6.71151  -0.528331 -0.137997  -1.41998   -0.0424254
H -1.10804    6.15317   0.448286  1.00842    0.262445   0.604253 
H -1.24298    5.43168  -1.14119  -0.331663   0.048927   0.118023 
H -3.03261    2.83236  -1.50989  -0.11099    0.0402941  0.705978 
H -2.2732     0.500685 -1.48144  -0.0521467  0.603004   0.430921 
H  0.199371  -0.771907  0.888821  1.2141    -0.590715   0.830563 
H -2.01207   -1.46187  -1.10291   0.720036  -0.28222    0.390779 
H -0.314522  -3.32759   1.68136   0.351727   0.382769  -0.488515 
H  0.349077  -5.5947    1.45601  -0.156863   0.104966  -0.605154 
H -0.397292  -5.54931  -2.69721  -0.134964  -0.381476  -1.06169  
H -1.19447   -3.15313  -2.5364    0.250459  -0.3686     0.321005 
H  0.0868181  1.27807   1.98569   0.148811   0.457597  -0.177818 
H -0.761148   3.57512   2.13459  -0.0340754  0.475733  -0.0343383
36
Energy=-232.373988264 Properties=species:S:1:pos:R:3:forces:R:3
C -4.35717    -3.75763   -3.09513   0.169827  -1.6214      0.488851 
N -3.58278    -2.60092   -3.38903  -0.735992  -1.6044     -2.44474  
C -4.08088    -1.99653   -4.61141   0.0719602  0.827533   -0.368174 
C -3.0419     -1.86138   -2.37777   0.902961   1.81603     1.51667  
C -1.63028    -1.70021   -2.28214  -0.679604  -0.053159   -1.2124   
C -1.03803    -0.968254  -1.28945   0.381857   0.815193    0.280597 
C -1.81993    -0.281296  -0.366124 -1.10447    0.00785331  0.870169 
C -1.27108     0.469828   0.777074  1.19099   -0.382077   -1.33291  
C  0.0279251   0.795597   0.910931  1.31859    1.16987    -1.14364  
C  0.736822    1.74013    1.8245   -0.419219  -3.03311    -0.314573 
C -0.0155174   2.42662    2.74649  -0.566079   0.0448564   1.17726  
C  0.615599    2.94766    3.84099  -0.201124   1.13705     0.933327 
C  2.0073      2.87699    3.99472  -1.8559     0.379813    0.252378 
N  2.58232     3.52942    5.10761  -0.350286   1.32509    -0.0977452
O  3.52102     3.05375    5.67935   0.782695  -0.687763    0.307821 
O  2.09624     4.61685    5.37505  -0.102335  -0.106669    0.218494 
C  2.74351     2.20424    3.0736    0.333276  -0.777073   -0.641825 
C  2.12468     1.54207    2.03948  -0.751015   0.480216   -1.01045  
C -3.24993    -0.361422  -0.472523  1.6121    -0.717838    0.437132 
C -3.84216    -1.16529   -1.43472   0.957593   0.00544907  0.406718 
H -5.32475    -3.63795   -3.54987  -0.638815  -0.326977   -0.0554876
H -4.48278    -3.80627   -2.02657  -0.119335  -0.404075    0.572281 
H -3.95308    -4.7951    -3.44198  -0.128855   1.67947     0.318071 
H -5.13813    -2.22526   -4.93946   1.07858   -0.466443    0.552497 
H -4.13747    -0.940086  -4.44426   0.26441    1.0241     -0.0399357
H -3.38948    -2.16447   -5.44755  -0.245079  -0.160136    0.0235877
H -0.985231   -2.04218   -3.10073  -0.483679  -0.335568    0.434923 
H  0.051215   -0.825231  -1.24088  -0.610301  -0.37657    -0.147466 
H -1.97139     0.718149   1.50931  -0.901709   0.509664    0.952809 
H  0.735073    0.506594   0.107944 -0.587526  -0.125235    0.411574 
H -1.1037      2.38422    2.79682   0.373005   0.211555   -0.559169 
H  0.00380691  3.45434    4.60215   0.513377  -0.239188   -0.253555 
H  3.78202     2.16102    3.23804   1.11904   -0.25618    -0.0129116
H  2.67817     0.926613   1.32473  -0.138953   0.311382    0.391495 
H -3.79978     0.0843491  0.35208  -0.203645   0.0722306  -0.490107 
H -4.90921    -1.26226   -1.37229  -0.246342  -0.143504   -0.421557 
36
Energy=-232.231633419 Properties=species:S:1:pos:R:3:forces:R:3
C -5.93311   1.96651   -2.78853     0.561145   1.65504   -0.409505 
N -5.69605   1.03824   -1.73675    -2.28267    0.482514   0.964121 
C -6.63236  -0.0693084 -1.79335    -0.473969  -0.301143   0.419356 
C -4.42772   0.846302  -1.2713      2.35163   -0.795836   1.06491  
C -4.11293   1.12361    0.0895104  -1.25356   -0.602514  -0.624609 
C -2.85843   0.946811   0.60615     1.53073   -0.725534   0.633345 
C -1.8475    0.406508  -0.182455    0.934773  -0.311696  -2.66147  
C -0.347173  0.269089  -0.00257626 -1.94171   -0.94192    2.80177  
C  0.151577 -0.648239   0.846671   -0.394257   0.204651  -0.483132 
C  1.55607  -0.74979    1.25041    -1.40386   -1.75466    0.262054 
C  2.34051   0.333391   1.56464    -0.0648818  0.753187   0.64839  
C  3.5643    0.106848   2.12921     1.20587    0.541226   0.444279 
C  4.06716  -1.18961    2.3075     -0.228825   2.36976   -0.213451 
N  5.39048  -1.29953    2.78719     0.702817  -1.43247   -0.468958 
O  5.73221  -0.683951   3.75601     0.0627991  0.801316   0.628917 
O  6.10893  -2.07936    2.18222    -0.0652204  0.0506264  0.0142946
C  3.28813  -2.2538     1.98552    -0.651897  -0.684695  -0.115745 
C  1.99638  -2.06331    1.55435    -0.158417   0.619336  -0.7206   
C -2.14474   0.0472981 -1.54086    -0.179389   1.26319    1.17945  
C -3.39742   0.299014  -2.07953     0.348747   0.362422   0.776536 
H -6.98697   1.96726   -3.00467    -0.398931   0.196084  -0.0737734
H -5.40388   1.61324   -3.65749     0.288801   0.185472  -0.995862 
H -5.6262    3.07996   -2.62741    -0.263352  -1.89444    0.281969 
H -7.64454   0.0952707 -1.31784     1.12991    0.220467   0.246908 
H -6.90504  -0.226085  -2.8172      0.0190125 -0.45884   -0.96169  
H -6.19509  -1.00406   -1.41867    -0.0927984  0.399177   0.130117 
H -4.91712   1.34765    0.80099     0.250116   0.292126  -0.611945 
H -2.63197   1.13576    1.66553    -0.216465   0.109571  -0.537177 
H  0.248978  1.03402   -0.386955    0.711437   0.879873  -0.693158 
H -0.522046 -1.43973    1.23156     0.509236   0.607475  -0.232892 
H  1.97021   1.35724    1.62015    -0.064564  -0.36851   -0.617013 
H  4.16982   0.976484   2.42494    -0.174544  -0.580366  -0.0543606
H  3.69866  -3.20826    2.15247     0.198531  -1.12177    0.118902 
H  1.31555  -2.89697    1.36069     0.440035   0.319213   0.115786 
H -1.28569  -0.242247  -2.14021    -0.465881  -0.262648  -0.0718065
H -3.50194   0.110442  -3.13093    -0.470406  -0.075692  -0.183964 
36
Energy=-230.946861543 Properties=species:S:1:pos:R:3:forces:R:3
C -3.62481   -0.853528   5.2539    0.749825   0.91631     1.21469 
N -3.26507   -1.6684     4.14457  -0.756523  -1.46283     1.55487 
C -4.18099   -2.79255    4.05718   0.12428   -1.06684    -1.24399 
C -2.74157   -1.10219    3.01874   0.808888   0.805356   -2.46102 
C -1.43565   -1.45859    2.57677  -0.991725  -0.825865    0.666613
C -0.865665  -0.921778   1.45476   0.319017   0.133225   -1.3934  
C -1.5917    -0.0477824  0.65176  -1.70021    1.16322    -0.278903
C -1.13157    0.703674  -0.545815  2.03559   -1.87708    -0.49878 
C -0.263041   0.161275  -1.41927   2.21454   -3.6489     -1.16819 
C  0.717292   0.406441  -2.64743  -4.05169    3.80116     3.09831 
C  0.800391  -0.160135  -3.8962   -0.990061  -0.760794   -0.137935
C  1.13215    0.641521  -4.95214   0.818785  -0.0522804  -1.13971 
C  1.47398    1.98988   -4.77736  -0.323611  -1.74104    -0.726988
N  1.89976    2.71708   -5.91084   0.947444  -0.716177   -0.592465
O  1.68752    3.8924    -5.99953  -0.373646   0.989843    0.182494
O  2.54415    2.07385   -6.72405  -0.179661   0.0428584  -0.165736
C  1.39764    2.53869   -3.53799  -0.131399   0.538577    0.950929
C  0.925083   1.79933   -2.47928   1.27728   -0.236614   -0.411557
C -2.93869    0.281112   1.02607   1.74202    0.0598536   0.415546
C -3.4832    -0.207492   2.204     0.969351   0.0843355  -0.291559
H -4.61062   -1.14065    5.57494  -0.402226   0.225942    0.490011
H -3.65754    0.167846   4.91377   0.0323478  0.753344    0.199028
H -2.94605   -0.879273   6.20182  -0.612684  -0.290538   -1.58866 
H -4.47367   -3.15276    3.0265    0.200067   1.04372     0.659392
H -3.64253   -3.64003    4.43006   0.247926  -0.886175    0.624737
H -5.07984   -2.67104    4.67578   0.132735   0.0721823  -0.447   
H -0.908224  -2.29508    3.05134  -0.263655   0.645796    0.238197
H  0.131806  -1.22518    1.1051   -0.439014   0.173245    0.395256
H -1.4374     1.69745   -0.630359 -0.597238   1.24703    -0.16153 
H  0.0352373 -0.89778   -1.28585  -0.904352   0.00728007  0.949521
H  0.393036  -1.13937   -4.14847   0.356001   0.0515386   0.486126
H  1.15012    0.196117  -5.95796   0.0265545  0.413153    0.476359
H  1.64583    3.55804   -3.45594   0.137909   1.14324     0.276287
H  0.776594   2.23016   -1.48512   0.186298  -0.0289747  -0.640852
H -3.40281    1.06698    0.436149 -0.316376  -0.432271    0.146527
H -4.44889    0.178451   2.46934  -0.292786  -0.28482     0.323406
36
Energy=-230.571372079 Properties=species:S:1:pos:R:3:forces:R:3
C -1.87071   -5.14256  -2.17034     1.97378   -0.221456   0.120858  
N -2.79591   -4.39797  -1.38699    -0.594603  -2.23407   -0.661234  
C -3.68362   -5.32123  -0.701521   -0.81667    0.390973   1.3915    
C -2.40532   -3.22587  -0.807553    0.471082   2.21987    1.62649   
C -3.0659    -2.00782  -1.13587    -0.83492   -1.45722    0.154736  
C -2.71438   -0.806887 -0.582569   -0.195738   0.346089   0.516464  
C -1.72772   -0.750594  0.396788    1.56972   -0.420377  -1.98396   
C -1.21986    0.631839  0.653405    0.953548   0.755065   0.511325  
C -0.545217   1.59041  -0.00799884  0.917772   0.195524  -3.89132   
C  0.149822   3.01854   0.0477666  -2.77324   -3.49693    4.44844   
C -0.198832   4.20516  -0.550351   -1.12068   -0.10572   -0.564969  
C -0.0165154  5.36392   0.150906    0.376942   1.1973    -0.338138  
C  0.594562   5.37563   1.41261    -0.545146   0.754013  -2.17892   
N  0.859828   6.63724   1.9878      0.111957  -0.417425   1.57012   
O  0.556259   7.63036   1.39125    -0.174401   0.865119  -0.656182  
O  1.35095    6.63238   3.10542     0.13441    0.07038   -0.0645129 
C  0.943996   4.19856   1.99181     0.362936  -0.97594    0.502654  
C  0.639986   3.00592   1.37862     0.983706   0.559761  -0.517039  
C -1.08701   -1.96891   0.806508   -0.200817   1.92142   -0.878524  
C -1.3954    -3.17108   0.188105   -0.392092   1.02678   -0.254997  
H -1.69757   -4.61638  -3.09256     0.280512   0.270656  -0.517539  
H -2.33245   -6.08912  -2.39569     0.190533  -0.253897  -0.352495  
H -0.821233  -5.37081  -1.71598    -1.34556    0.385655  -0.293992  
H -3.72331   -5.28411   0.427531    0.772518  -0.040584  -0.796835  
H -4.67766   -5.01422  -0.956159   -1.01777    0.0446933 -0.346545  
H -3.56112   -6.36052  -1.03352     0.0879629  0.489245   0.351924  
H -3.98275   -2.02919  -1.73757     0.667478  -0.246395  -0.127873  
H -3.2497     0.123806 -0.820271    0.322758  -0.562854  -0.135907  
H -1.5107     0.75975   1.64704    -0.147126   1.1708     1.91519   
H -0.254264   1.40665  -1.06154    -0.626139  -1.13457    0.0482598 
H -0.826277   4.27742  -1.43892     0.479154  -0.379416  -0.00956514
H -0.341826   6.30806  -0.310763    0.22169   -0.427008   0.411034  
H  1.38318    4.25318   2.94656     0.41246   -0.142315   1.07921   
H  0.835835   2.03904   1.85064    -0.0568887  0.619711  -0.0772709 
H -0.238041  -1.84234   1.47302    -0.253509  -0.352409   0.062833  
H -0.790074  -4.01156   0.469338   -0.195622  -0.41446   -0.0632129 
36
Energy=-232.219114341 Properties=species:S:1:pos:R:3:forces:R:3
C -6.78387    1.03332   -1.39286   -1.04351    -0.0163165  -1.22811   
N -6.10718    0.340169  -0.350968  -2.53405    -0.638225    1.09381   
C -6.86905   -0.823411   0.0637221 -0.235798   -0.370362    0.786469  
C -4.74342    0.330924  -0.303939   2.50685    -0.504386    0.250964  
C -4.0605     0.868388   0.824132  -1.34836    -0.793747   -0.0576117 
C -2.69583    0.882022   0.92132    1.66023    -0.509833    0.203445  
C -1.91863    0.288901  -0.0686187  0.136474   -0.565708   -2.43374   
C -0.432152   0.288348  -0.346513  -0.4437     -0.552437    3.11182   
C  0.410511  -0.344853   0.490409   0.163115   -1.89451     0.175001  
C  1.88844   -0.548076   0.456456  -1.88765     1.43733     1.32269   
C  2.59099    0.0205888 -0.578151   0.592706    1.049      -0.479591  
C  3.93439    0.216006  -0.420675   1.03468     0.226788   -0.875638  
C  4.61692   -0.228415   0.720422  -0.345929    0.555789   -2.2891    
N  6.02247   -0.0967089  0.718908   0.295115   -0.365923    1.51365   
O  6.55395    0.547128  -0.139763   0.416314    0.482075   -0.88449   
O  6.6159    -0.625256   1.64561    0.0804004  -0.0790396  -0.072026  
C  3.91539   -0.797515   1.73385   -0.749623   -0.296908    0.737452  
C  2.54393   -0.874761   1.67104   -0.763362   -0.602611   -0.84839   
C -2.5737    -0.32716   -1.18844    0.132814    1.47124     0.940026  
C -3.95317   -0.27106   -1.31755    0.59058     0.5456      0.541433  
H -6.0931     1.19949   -2.20067    0.249881    0.270226   -0.647856  
H -7.09321    1.98831   -1.00266   -0.380404    0.612105   -0.0225138 
H -7.72662    0.530412  -1.86002    1.5736      0.442586    0.991562  
H -7.82919   -0.632782   0.628956   1.17727     0.440466   -0.0434198 
H -7.23677   -1.31567   -0.813584  -0.084234   -0.728281   -0.822972  
H -6.25166   -1.54429    0.615572  -0.155649    0.368178    0.05774   
H -4.62606    1.15324    1.71973    0.00490054  0.194516   -0.692093  
H -2.17823    1.27258    1.80947   -0.391141   -0.00781427 -0.457548  
H -0.0803962  0.943229  -1.0784     0.273978    0.68938    -1.11066   
H -0.0109872 -1.02815    1.25449   -0.143077    0.731898   -0.301443  
H  2.12631    0.543357  -1.41437   -0.114214   -0.688653    0.156757  
H  4.48584    0.716089  -1.23074   -0.0856666  -0.265729    0.560418  
H  4.46546   -1.09993    2.57846    0.360698   -0.347508    1.01686   
H  1.94101   -1.25501    2.50045    0.380501    0.171186   -0.309356  
H -1.91322   -0.652223  -1.98788   -0.42615    -0.316946    0.123704  
H -4.3535    -0.650561  -2.23822   -0.497589   -0.143414   -0.00723829
36
Energy=-232.665187551 Properties=species:S:1:pos:R:3:forces:R:3
C -5.39284   2.94996    2.62502    0.34811     1.47069    -0.132752 
N -5.3931    1.92161    1.64191   -1.80617     0.236553    0.188289 
C -6.59671   2.0161     0.834291  -0.257389   -0.910026   -0.977855 
C -4.2175    1.51284    1.08245    2.16872    -0.712913   -1.63954  
C -3.79354   0.159546   1.21146   -1.38578     0.349505   -0.108786 
C -2.62524  -0.301287   0.66863    0.185297   -0.335403   -0.496113 
C -1.83538   0.540674  -0.107926   0.475057    0.660648    0.407117 
C -0.530447  0.0562333 -0.580087  -0.918906   -0.268311    0.630808 
C  0.144213 -1.04473   -0.200376  -0.725088   -0.318064   -0.0134428
C  1.36291  -1.56746   -0.826414  -1.08219    -0.648128    1.89501  
C  2.32198  -0.74067   -1.3593     0.723487    0.677229    0.305148 
C  3.52902  -1.28255   -1.70157    1.35845     0.0882461  -0.773122 
C  3.774    -2.65972   -1.60748   -0.429392    1.85022    -0.573953 
N  4.99598  -3.16223   -2.10559    1.6079      0.276869    0.683952 
O  5.04232  -3.57824   -3.22768   -0.267682   -0.443595   -0.788116 
O  5.96477  -3.06956   -1.36859   -0.33107    -0.0830533  -0.0774871
C  2.81674  -3.4702    -1.08803   -0.632658   -0.340518    0.502499 
C  1.64794  -2.93774   -0.596892  -0.722147    0.718543   -0.480187 
C -2.26573   1.89429   -0.320481   0.887919   -1.43503     0.803005 
C -3.4117    2.37537    0.294403   0.677616   -0.888746    0.206911 
H -4.51505   2.84292    3.23768    0.388455   -0.00218345  0.302117 
H -6.26325   2.80464    3.24247   -0.39523     0.103077    0.321015 
H -5.41036   4.05745    2.26022   -0.00609524 -1.42345     0.107999 
H -6.64328   1.37842   -0.0978588  0.788966    0.797121    0.77139  
H -7.38516   1.58877    1.4199    -0.793952   -0.0728084   0.630076 
H -6.88401   3.04759    0.591724   0.285814   -0.0717576  -0.165645 
H -4.47767  -0.589246   1.62904    0.251124    0.625729    0.25833  
H -2.32068  -1.35491    0.748511  -0.357317    0.613076    0.154976 
H -0.156671  0.695704  -1.31468    0.892638    0.690128   -1.16236  
H -0.291614 -1.69138    0.58719    0.356974    0.417421   -0.594553 
H  2.28303   0.34767   -1.30959   -0.490975   -0.38804    -0.293662 
H  4.31206  -0.609977  -2.08219   -0.27298    -0.486099    0.196541 
H  3.05     -4.49405   -1.0194    -0.030438   -1.12365     0.240309 
H  0.889134 -3.55001   -0.101555   0.438474    0.17762    -0.268522 
H -1.54408   2.53491   -0.820312  -0.467379    0.0621774  -0.141094 
H -3.59905   3.42596    0.180065  -0.462153    0.136932    0.0816933
36
Energy=-230.129116254 Properties=species:S:1:pos:R:3:forces:R:3
C -5.95938   -3.19247    -0.788785  -1.53735    1.17795    0.0703002
N -4.76015   -3.42873    -0.0606951 -1.82585   -2.25269    0.487307 
C -4.39541   -4.82753    -0.197019   0.937496  -0.265877  -0.0474004
C -3.82866   -2.43907     0.0618816  2.18088    1.51474    0.195482 
C -3.47127   -1.94519     1.3488    -0.267255  -1.48366   -0.472041 
C -2.5429    -0.955977    1.52642    1.46453    1.15135    0.119633 
C -1.84938   -0.443992    0.434311  -0.0292259  1.20347   -3.52666  
C -1.07247    0.874156    0.184562   1.73608   -1.77376    2.02073  
C  0.247311   0.91916    -0.0754882  3.51277   -2.88062   -0.731632 
C  1.57348    1.76296     0.137896  -6.25018    1.68114   -0.105527 
C  2.76124    1.94045    -0.529238  -0.356858  -0.701188  -1.18723  
C  3.3446     3.17596    -0.498987   1.29237    0.757548   0.188868 
C  2.81243    4.22587     0.262564   1.17867   -1.59      -0.725435 
N  3.55123    5.42566     0.352554  -0.238758   1.44675   -1.05627  
O  4.58058    5.42923     0.964705   0.67832   -0.237001   0.573832 
O  3.11946    6.38446    -0.267589  -0.107268  -0.216607   0.296187 
C  1.64287    4.03821     0.925878  -0.843229   0.0657837  0.411596 
C  0.953713   2.85531     0.796883   1.29401    0.229882   0.768957 
C -2.131     -0.967125   -0.873236  -0.648446   0.355049   1.39371  
C -3.12598   -1.91573    -1.05466    0.175838   0.481215   0.746171 
H -6.31626   -4.13629    -1.16184   -0.376248  -0.189431  -0.147738 
H -5.71352   -2.56203    -1.62668   -0.338386   0.520399  -0.673326 
H -6.85593   -2.69401    -0.234104   1.57517   -0.632173  -0.37044  
H -4.52943   -5.33204    -1.19963   -0.46019    0.794841   0.677887 
H -3.33305   -4.88575    -0.0736959  0.870064  -0.138505   0.454577 
H -4.85567   -5.4396      0.589685  -0.139421   0.101362  -0.265589 
H -3.83012   -2.45842     2.24931   -0.282151   0.326415  -0.562539 
H -2.25213   -0.601646    2.526     -0.391052  -0.15631   -0.41925  
H -1.58236    1.70714     0.551189  -0.805125   1.21364    0.452368 
H  0.745868   0.00708575 -0.460106  -1.12691   -0.540716   0.15401  
H  3.15104    1.24547    -1.27324   -0.149155  -0.219858   0.534122 
H  4.26989    3.32862    -1.07424   -0.481081   0.045006   0.365172 
H  1.27085    4.85846     1.4701    -0.646677   0.794964   0.59936  
H -0.0276809  2.69752     1.25293    0.723167   0.431813  -0.0993851
H -1.65681   -0.436516   -1.69458   -0.078381  -0.563668  -0.0194753
H -3.35393   -2.16692    -2.07292   -0.240188  -0.451244  -0.100335 
36
Energy=-230.711440119 Properties=species:S:1:pos:R:3:forces:R:3
C -6.17279   -0.504883  -2.57065   -1.0709      -0.655119    1.29261  
N -5.2509     0.565733  -2.73755   -2.38576      0.485309   -1.07715  
C -6.00468    1.7942    -2.91811    0.589101     1.08405     0.265078 
C -4.052      0.543499  -2.08618    2.1715       0.668264    1.40047  
C -2.83402    0.561858  -2.82372   -1.18671      1.03204    -0.365579 
C -1.60663    0.542471  -2.21947    1.13065      0.40166     0.488342 
C -1.5099     0.581386  -0.832051  -0.698342    -3.29451     3.13231  
C -0.310195  -0.0520647 -0.0529945 -0.975874     2.44377    -0.637668 
C -0.0450037 -0.353778   1.23157   -2.05101      2.27674     2.48421  
C  1.21536   -0.229128   2.1044    -0.940227    -2.95942    -4.06584  
C  1.60368    0.168899   3.36064   -1.37142     -0.17544     0.492943 
C  2.8091    -0.265746   3.8358     1.08032     -0.0115687   0.806308 
C  3.68556   -1.02234    3.04533   -1.14926      1.31706     1.6097   
N  4.95051   -1.31817    3.59855    1.43833      0.0817141  -0.984239 
O  5.04276   -2.04474    4.54613   -0.276485    -0.351152    0.841041 
O  5.90442   -0.826624   3.01654   -0.171809    -0.0266937   0.0755789
C  3.29675   -1.40328    1.80164   -0.117174    -0.450766   -0.753449 
C  2.03207   -1.10895    1.3491     1.01049      0.755308    0.283126 
C -2.71591    0.635425  -0.054061   0.801705    -0.672774   -1.0699   
C -3.95667    0.578842  -0.67057    0.954506    -0.00280873 -0.219366 
H -5.64165   -1.36444   -2.20136    0.144666    -0.535835    0.163927 
H -6.57441   -0.7397    -3.54201   -0.38046     -0.211075   -0.397998 
H -7.07811   -0.340663  -1.85416    1.32038      0.087088   -0.812118 
H -6.24436    2.42202   -2.00921   -0.0826022   -1.0742     -0.208326 
H -5.36441    2.45517   -3.46619    0.422094     0.589571   -0.709892 
H -6.91452    1.64269   -3.51359    0.364024    -0.21615     0.372166 
H -2.85351    0.744499  -3.90509   -0.287934    -0.4929      0.427801 
H -0.671638   0.586576  -2.79662   -0.553765    -0.270172    0.0990312
H  0.45611    0.11092   -0.741817   1.93996      0.0187749  -0.604747 
H -0.892895  -0.514198   1.92707   -0.000800924  0.264943   -0.505862 
H  0.927867   0.603967   4.09716    0.0664686    0.35524    -0.582512 
H  3.09585    0.0139114  4.86047   -0.0388696   -0.22799    -0.562967 
H  3.97858   -1.98519    1.25038    0.558749    -0.691668   -0.765871 
H  1.65788   -1.4661     0.385542   0.564323     0.0480351   0.537712 
H -2.57826    0.529186   1.01868   -0.348808     0.29595    -0.237826 
H -4.80298    0.505437  -0.0146152 -0.469045     0.114714   -0.211041 
36
Energy=-230.612379998 Properties=species:S:1:pos:R:3:forces:R:3
C -4.85863   -1.23774    -4.02969   0.202109  -0.95712    -0.927536 
N -4.59325    0.0680672  -3.53126  -1.00286    1.00132    -2.19082  
C -5.78119    0.898723   -3.61717   0.212702   1.16368    -0.218072 
C -3.71167    0.246496   -2.50504   1.50854    0.744813    2.11484  
C -2.54395    1.03983    -2.69171  -1.43222    0.484138   -0.521411 
C -1.63003    1.25115    -1.6957    0.380837   0.671243    0.856714 
C -1.85846    0.747351   -0.419057  0.341608  -3.79428     0.476204 
C -0.612567   0.512153    0.454813 -0.688127   0.31281     0.973569 
C  0.0017156 -0.46637     1.14518  -0.124436  -2.94272    -0.993222 
C  1.16896   -0.827031    2.13308  -2.72561    4.53587    -0.610774 
C  2.49821   -0.813493    1.78628   0.329316   0.518847   -0.779947 
C  3.40957   -0.413764    2.72296   1.51404   -0.201399    0.607972 
C  3.03212   -0.10967     4.03846   0.689726  -0.774394   -1.53897  
N  4.04179    0.172419    4.98463   1.22937    1.15345    -0.402459 
O  4.19952   -0.565185    5.91489  -0.2971    -0.589046    0.770222 
O  4.7563     1.13213     4.74228  -0.183073  -0.134016    0.0159574
C  1.71694   -0.134617    4.37423  -0.914943  -0.288181    0.192787 
C  0.761209  -0.388106    3.41865   0.0383998 -1.09348    -0.391853 
C -3.06087    0.00156581 -0.172753  1.74239    0.186321   -0.55714  
C -3.94538   -0.272444   -1.2049    0.844682   0.546022    0.0149435
H -5.87622   -1.4893     -3.78771  -0.63341   -0.56853     0.0150136
H -4.20387   -1.92419    -3.51974   0.292594  -0.484653    0.0295024
H -4.73262   -1.42691    -5.17349   0.0137893  0.807604    1.57284  
H -5.6132     2.00361    -3.7866    0.385662  -1.00136     0.698795 
H -6.29295    0.624331   -4.51718  -0.382629  -0.37763    -0.535798 
H -6.47793    0.754298   -2.78107   0.135589   0.124796    0.148004 
H -2.42573    1.62961    -3.60893  -0.0870845 -0.712337    0.129532 
H -0.746375   1.88942    -1.84074  -0.363816  -0.494419   -0.173087 
H -0.37086    1.51594     0.603955  1.55173    1.54128     0.694802 
H -0.292168  -1.51791     0.954748 -0.914167   0.402783   -0.487043 
H  2.85968   -0.866294    0.759142 -0.410184  -0.406776    0.235514 
H  4.46792   -0.356811    2.42796  -0.503807   0.0590682   0.316431 
H  1.47743    0.117903    5.36734  -0.5438     0.288337    0.977415 
H -0.309648  -0.339747    3.63531   0.539479   0.111032   -0.0152271
H -3.11638   -0.475802    0.801953 -0.345494   0.159084   -0.203721 
H -4.75637   -0.932935   -0.964149 -0.399794   0.00784099 -0.293992 
36
Energy=-232.548161011 Properties=species:S:1:pos:R:3:forces:R:3
C -6.68616  -1.91475   0.417388  -1.30217    1.09069    1.30271  
N -5.42468  -2.53583   0.228252  -0.795294  -1.926      1.41489  
C -5.5692   -3.80123  -0.429743  -0.19992   -0.79988   -0.184193 
C -4.28453  -1.75688   0.0771549  1.17791    0.626044  -0.267701 
C -3.29047  -1.73952   1.07814   -0.48328   -1.60545   -0.185222 
C -2.14054  -1.0053    0.984664   0.659768   0.572132  -0.326456 
C -1.93981  -0.153025 -0.121853  -0.828154  -0.826602  -0.755745 
C -0.79313   0.674888 -0.315455   0.662282   0.838986   0.0240496
C  0.363469  0.640162  0.379783   0.783745  -0.573264   0.53436  
C  1.58744   1.42087   0.180247  -0.579629   0.178765  -0.69131  
C  1.70174   2.45135  -0.794235  -1.0533    -0.432826   0.907568 
C  2.79788   3.24459  -0.887111   1.69991   -0.7152     1.20315  
C  3.88944   2.94222  -0.030797  -0.454642  -1.45021   -0.114338 
N  5.08665   3.68727  -0.081518  -0.229422   1.14826   -0.271975 
O  5.18834   4.54858  -0.946977  -0.0453084 -0.360372   0.0250588
O  5.91127   3.52057   0.788783   0.407763  -0.332137   0.257461 
C  3.87704   1.76824   0.798548   1.283      1.79808   -0.479202 
C  2.73101   1.06948   0.934011  -1.28546   -0.0189771 -0.879197 
C -2.91462  -0.19944  -1.16549    0.432556   0.353647   0.747771 
C -4.04013  -0.964049 -1.06496   -1.48304    0.052256   1.34385  
H -6.7348   -1.04566  -0.189379  -0.321996   1.24379   -0.736951 
H -6.69403  -1.56055   1.46969   -0.366651  -0.0116757 -0.208743 
H -7.68185  -2.43285   0.250363   1.71182   -0.210672   0.040618 
H -6.38768  -4.52396  -0.0813607  1.30305    1.18893    0.367028 
H -5.85949  -3.55085  -1.41299   -0.525465  -0.146834  -1.90848  
H -4.61441  -4.28615  -0.516324   0.374839  -0.513584   0.308413 
H -3.37324  -2.49228   1.86727   -0.174358   0.491569  -0.0253545
H -1.36617  -1.07836   1.76413   -0.598364   0.163567  -0.404088 
H -0.918517  1.43702  -1.08841    0.146699  -0.279924   0.0895318
H  0.506321 -0.130837  1.17925   -0.340914   0.667533  -0.748501 
H  0.865513  2.75183  -1.39727   -0.330283  -0.348297  -0.121078 
H  2.87053   4.01543  -1.61245    0.129578   0.549417  -0.221695 
H  4.82237   1.52318   1.31178   -0.720043   0.126552  -0.220546 
H  2.62688   0.180397  1.50157    0.293467  -0.458429   0.656664 
H -2.87787   0.380992 -2.07083    0.620543   0.354431   0.0466956
H -4.90831  -0.755393 -1.68385    0.430768  -0.43431   -0.519041 
36
Energy=-230.800558875 Properties=species:S:1:pos:R:3:forces:R:3
C -2.36173   -5.20913   1.57987   -1.56679     1.08022    1.28592   
N -1.53252   -4.90394   0.466798   0.516868   -1.5184     1.08      
C -1.646     -5.90759  -0.552829  -0.269726    0.478242  -0.92453   
C -1.24009   -3.57306   0.196972   0.489579    1.5861    -0.561174  
C  0.0507    -3.05891   0.441804  -0.187768   -1.62138   -0.889137  
C  0.406126  -1.76337   0.186111  -0.00790311  2.39139   -0.385394  
C -0.562732  -0.847927 -0.276851  -4.04145     0.697413   0.437558  
C -0.950667   0.658981 -0.484077   4.01331    -0.257101  -0.20047   
C -1.45393    1.72633   0.171504  -0.357707   -0.93762    1.01252   
C -1.19205    3.15062  -0.0537283  0.209143   -0.264332  -1.04424   
C -0.60761    3.66675  -1.24394   -0.882135   -1.13354    0.384393  
C -0.471869   4.99738  -1.46836   -0.483773    1.26321    1.77848   
C -0.846235   5.87246  -0.414655  -0.0826592  -1.12824    0.510471  
N -0.766684   7.27348  -0.57928    1.02978     0.401206   0.988257  
O -0.883217   7.95378   0.433059  -0.374234    0.0108701 -0.293479  
O -0.433825   7.72911  -1.65018   -0.260839   -0.0423186 -0.542013  
C -1.22492    5.36048   0.874015   0.285401    1.97562   -1.1352    
C -1.44337    4.0371    1.01883    0.45023    -1.29103   -0.900335  
C -1.8597    -1.36743  -0.576143   0.55512    -0.73543    0.383623  
C -2.18346   -2.67206  -0.342473  -0.0230215  -1.41052    1.40687   
H -2.86683   -6.10987   1.33614   -0.585898   -0.918491  -0.00281433
H -3.13398   -4.41136   1.58713   -0.128672   -0.238585   0.619717  
H -2.03997   -5.348     2.65918    0.715272    0.491265  -1.28808   
H -2.65946   -6.33941  -0.869122   0.88773     0.577364   1.04623   
H -1.3124    -5.39743  -1.41432    0.53104     0.387518  -1.52872   
H -0.921351  -6.67815  -0.364692  -0.00774652 -0.807323   0.210871  
H  0.835144  -3.7861    0.670033  -0.301375    0.345994   0.281422  
H  1.44515   -1.4297    0.333197  -0.630118   -0.109614   0.117963  
H -0.316295   0.830203 -1.35716   -0.239226    0.959029  -0.257408  
H -2.11044    1.56868   1.06489    0.777659   -0.0993848 -0.621031  
H -0.390811   3.03515  -2.08496    0.118968   -0.495239   0.0910903 
H -0.0415444  5.37268  -2.36254    0.0430848   0.353153  -0.496651  
H -1.34774    6.10549   1.67837   -0.0614965  -0.590107  -0.50712   
H -1.70176    3.56177   1.93027   -0.380122    0.0857774  0.757746  
H -2.68511   -0.788239 -0.951825   0.19343     0.562281  -0.025335  
H -3.22255   -2.97862  -0.260994   0.0560473  -0.0479924 -0.789995  
36
Energy=-231.606354931 Properties=species:S:1:pos:R:3:forces:R:3
C -3.59129    5.37392   0.314933 -1.96384    -0.976325    1.09876   
N -2.4392     4.78076  -0.265266 -0.374847    0.964282   -0.659334  
C -1.35368    5.72171  -0.300476  1.55471    -0.553154   -0.332934  
C -2.20976    3.41878  -0.117158  0.348219   -1.6667      0.101299  
C -2.35059    2.54457  -1.2155    0.535603    1.52901    -0.383606  
C -2.12711    1.19758  -1.1392    0.320773   -1.17699     0.537347  
C -1.8103     0.607791  0.102907  1.52461     1.74963     0.0704502 
C -1.36326   -0.749361  0.312253 -0.564853   -2.23664    -0.387292  
C -0.600153  -1.56804  -0.442546  1.02567     1.42251    -0.964383  
C -0.18643   -2.98008  -0.362696 -0.15644    -0.719367    1.1564    
C  1.10158   -3.43696   0.033347 -1.16591     1.70011     0.0804323 
C  1.35088   -4.73603   0.332765 -1.87125    -1.69802    -0.718126  
C  0.29042   -5.65981   0.137203 -0.197812    1.78684    -0.722281  
N  0.500813  -7.02445   0.43439  -1.10585    -1.57898     0.289377  
O -0.072218  -7.50944   1.40271   0.451806    0.640107   -0.357885  
O  1.11644   -7.68507  -0.371717  0.523263    0.0974206  -0.0616674 
C -0.944154  -5.2513   -0.475285  1.30206    -2.38019     1.04755   
C -1.18396   -3.93678  -0.661124  1.17327     1.42649    -0.0336872 
C -1.61569    1.48795   1.21153  -0.528777   -0.701742   -0.594305  
C -1.81366    2.83366   1.10493  -1.6258      1.11328    -0.570864  
H -3.26166    5.91115   1.1685    0.0144898   0.801916    1.28674   
H -4.2104     4.53441   0.695458 -0.12834     0.450572   -0.177817  
H -4.30661    6.08331  -0.207365  1.20238    -0.925171   -0.491631  
H -0.360727   5.51645   0.233848 -1.53219    -0.0295793   0.0810543 
H -1.09944    5.68045  -1.3239    1.03385     0.458587   -1.57256   
H -1.70752    6.72039  -0.122377 -0.0141394   0.238364    0.475685  
H -2.46212    3.006    -2.20083  -0.380017   -0.175922    0.349211  
H -2.18671    0.56941  -2.04164  -0.0510323   0.317151    0.587634  
H -1.91538   -1.17425   1.15407   0.467804   -0.260799    0.103871  
H -0.0321678 -1.15005  -1.31242  -0.620463    0.272501    0.611974  
H  1.89572   -2.75218   0.26494  -0.00233641  0.509681   -0.211588  
H  2.31312   -5.06568   0.634482  0.427946   -0.231622    0.324097  
H -1.65144   -6.05778  -0.733074  0.308079    0.657391    0.218695  
H -2.0503    -3.53836  -1.1239   -0.817798   -0.0932819  -0.11589   
H -1.35417    1.1772    2.20799   0.0932293  -0.726024   -0.0611862 
H -1.98258    3.44028   1.99025   0.79393    -0.00533694 -0.00354148
36
Energy=-230.20871751 Properties=species:S:1:pos:R:3:forces:R:3
C -6.5836   -0.895241  -1.43485   -1.52747    -0.452947  -0.700375 
N -6.15926  -0.0722961 -0.358336  -0.697231    0.64184   -0.563717 
C -6.96935  -0.222801   0.814846  -0.719712    0.0289905  0.215988 
C -4.80568   0.226412  -0.268179   1.59287     0.429306   0.533137 
C -4.3469    1.54398   -0.477835  -1.30112    -0.226685   0.983384 
C -3.03097   1.90584   -0.390969   2.53714     0.182817   0.195291 
C -2.04673   0.922796  -0.154443   0.902999   -5.66705    1.33832  
C -0.529767  0.477318   0.127299   0.0268493   5.46777   -0.878589 
C  0.463658 -0.435994   0.162654  -1.41662    -0.792689  -0.345773 
C  1.9116   -0.215071   0.218066  -0.172884    1.01569    0.18533  
C  2.5149    0.984772   0.688135  -1.2828     -0.82558    0.339145 
C  3.85814   1.11953    0.818199   1.17817    -1.7359    -0.846247 
C  4.66313   0.0406023  0.366397  -1.17614     0.0111005 -0.90985  
N  6.07043   0.121824   0.43148    0.476673   -0.0335592  1.03716  
O  6.57502   0.87373    1.25685   -0.38347     0.0543683 -0.418627 
O  6.71513  -0.639524  -0.254028   0.296701   -0.190688  -0.471211 
C  4.0812   -1.08198   -0.317251   2.06461     0.848287   0.680082 
C  2.73936  -1.22067   -0.332374  -1.21457     1.02599    0.356276 
C -2.50248  -0.405514   0.109141  -1.78865     0.203227  -0.548829 
C -3.82434  -0.737825   0.0480057 -1.6151     -0.16447   -1.42358  
H -5.98867  -0.712754  -2.29427    0.704659    0.302019  -0.773538 
H -7.59825  -0.511295  -1.67139    0.169985   -0.456659  -0.129037 
H -6.6756   -2.02535   -1.38885    0.274605    0.816004   0.833647 
H -8.08165   0.0475848  0.757621   1.57231     0.321012  -0.410095 
H -6.97432  -1.26305    0.992601  -0.316802   -1.70561    0.768535 
H -6.49049   0.221944   1.66759   -0.0288928   0.604756   0.268965 
H -5.10769   2.32821   -0.527035   0.317469   -0.261859  -0.358107 
H -2.73335   2.96056   -0.498419  -0.14335    -0.569227  -0.116612 
H -0.273721  1.53557    0.219867   1.95559     0.0749757  0.332975 
H  0.218305 -1.52507    0.0747983  0.113957    0.875276  -0.111878 
H  1.93095   1.78167    1.10906   -0.509214    0.0597559 -0.188442 
H  4.29815   2.01584    1.17685    0.369647    0.352047   0.323633 
H  4.78814  -1.79656   -0.771923  -0.572297    0.36878    0.35334  
H  2.21605  -1.99787   -0.827909   0.0284604  -0.814262  -0.270892 
H -1.86518  -1.24592    0.322398   0.28186     0.227975  -0.0440089
H -4.12986  -1.77327   -0.0737664  0.00175983 -0.0148191  0.764205 
36
Energy=-230.875069331 Properties=species:S:1:pos:R:3:forces:R:3
C -6.91974   0.684373  -0.812146  -1.71349   -0.0188794 -0.428411 
N -6.15875   0.0762709  0.221331  -0.0554814  0.0260639  0.63741  
C -6.67568  -1.18612    0.66747   -0.266174  -0.0663571  1.04611  
C -4.7857    0.28656    0.212689   2.00158    0.15894    0.184385 
C -4.17169   1.05379    1.225     -1.26576   -0.894259   0.271002 
C -2.82535   1.28698    1.281      2.18788    0.0897669 -0.404462 
C -1.98733   0.813297   0.249301   0.0465375 -4.79524   -1.3448   
C -0.503441  0.45898    0.0202066  0.837604   3.04615    1.96403  
C  0.456748 -0.489102   0.0584359 -2.23539   -0.837161   0.974998 
C  1.924    -0.37111    0.0725411  0.634477   1.0395    -0.392871 
C  2.80388  -0.39519    1.19048   -1.96073   -0.75896   -0.485874 
C  4.15303  -0.376897   1.05324    0.776554   0.363795  -2.2626   
C  4.66736  -0.228232  -0.261898  -1.36267    0.159716  -0.0651742
N  6.0619   -0.232496  -0.489095   0.372286   1.32315   -0.741261 
O  6.43634  -0.0475567 -1.64096   -0.0182355 -0.456654   0.241983 
O  6.81501  -0.25195    0.458359   0.0732871 -0.447396   0.387435 
C  3.7933    0.0238472 -1.37486    2.44473   -0.352631   0.443124 
C  2.46072  -0.104386  -1.20816   -0.647442   0.11333    1.39371  
C -2.58899  -0.0068674 -0.754155  -0.817282   0.692411   0.31009  
C -3.9309   -0.252663  -0.772858  -1.76034    1.39111   -0.362669 
H -6.59044   1.67993   -0.974263   0.523361   0.973706  -0.0383095
H -7.93509   0.760573  -0.369288   0.142361   0.13352   -0.527401 
H -7.06031   0.259237  -1.85484    0.535658  -0.394366   0.93637  
H -6.75208  -1.37771    1.79488    0.816936   0.51671   -1.31249  
H -7.6822   -1.13705    0.354009  -1.4345    -0.344402  -0.217123 
H -6.24254  -2.01969    0.146106   0.56056   -0.686875   0.0544349
H -4.78776   1.3078     2.09227    0.163687   0.27891   -0.452118 
H -2.38847   1.83715    2.12894   -0.222836  -0.274273  -0.500563 
H -0.203422  1.50912   -0.0146466  1.55237    0.0295937 -0.174327 
H  0.166731 -1.56991    0.100063  -0.049569   0.816505   0.196705 
H  2.44641  -0.586777   2.18484   -0.538299   0.179572   0.144969 
H  4.80098  -0.402771   1.89293    0.451608  -0.175042   0.344986 
H  4.28127   0.282285  -2.32996   -0.414848  -0.279191   0.566408 
H  1.73547   0.0822873 -1.95822   -0.16437    0.0225018 -0.80114  
H -2.06718  -0.448302  -1.58527    0.617333   0.134922   0.145805 
H -4.4198   -0.587549  -1.68343    0.188609  -0.708188   0.267636 
36
Energy=-232.054842245 Properties=species:S:1:pos:R:3:forces:R:3
C -2.83501   -5.49695  -0.728178  -1.57206    0.115144    1.35593   
N -2.29718   -4.52439  -1.61448    2.03091   -0.334922   -0.374994  
C -2.60656   -4.71958  -3.00254    1.00472   -0.142818   -0.501778  
C -2.09944   -3.23549  -1.13575    0.44052    1.70605     0.556485  
C -0.796319  -2.75496  -0.887945  -0.0090025 -0.816235   -1.34739   
C -0.533424  -1.4937   -0.429417  -0.130963   0.92826     0.34789   
C -1.59964   -0.627625 -0.106707  -0.808751  -0.751253   -1.0922    
C -1.44855    0.696301  0.405373   0.366138   1.33655     0.669973  
C -0.307556   1.4137    0.481122   2.3639    -0.449904   -0.00905252
C  0.0288996  2.74235   1.02949   -1.15023    0.0932443   0.176128  
C  1.23585    3.19952   1.62851   -0.521679  -1.59067    -1.40438   
C  1.44789    4.50471   1.92999   -2.08502    1.38003    -0.13108   
C  0.367501   5.40131   1.71764   -0.332417  -1.53705    -0.104338  
N  0.539418   6.77427   2.00247   -1.23102    1.14213    -0.057509  
O  0.160701   7.58937   1.16976    0.319584  -0.571034    0.117026  
O  0.90168    7.08239   3.11559    0.647576  -0.0966579   0.249464  
C -0.929103   4.91928   1.32691    1.20294    2.36853     0.406254  
C -1.06524    3.63368   0.941267   0.951804  -0.826006    0.61278   
C -2.9215    -1.08383  -0.400228   0.789798   0.252551    0.528076  
C -3.15866   -2.33596  -0.88747    0.481617  -1.80816     0.649227  
H -3.1743    -6.29876  -1.33466   -0.388155  -0.9716     -0.317596  
H -3.74446   -5.01682  -0.309553  -0.0568827 -0.547139    0.49436   
H -2.31395   -6.0024    0.144025   0.416924   1.24758    -1.05138   
H -1.77482   -4.56887  -3.77655   -0.828341   0.46152     1.29134   
H -2.79639   -5.75706  -3.03914   -0.26528   -1.32479    -0.643347  
H -3.52168   -4.23965  -3.29665   -0.360852   0.740875   -0.422186  
H  0.0321763 -3.36478  -1.25936   -0.24339    0.00834632  0.478427  
H  0.505127  -1.14591  -0.315392  -0.661409  -0.288899    0.0723046 
H -2.36817    1.12833   0.807478   0.195558  -0.0840405  -0.07815   
H  0.644962   0.983628  0.0789514 -0.914325  -0.132189    0.280149  
H  2.09377    2.56096   1.72564   -0.0508784 -0.56511     0.0567642 
H  2.35444    4.83698   2.36971    0.489323   0.301587    0.0884363 
H -1.74793    5.65857   1.33639    0.481751  -0.53635    -0.179988  
H -1.98036    3.1793    0.659282  -0.684149   0.216252   -0.320055  
H -3.822     -0.521944 -0.223338   0.22574    0.627934    0.270197  
H -4.14389   -2.78582  -0.802208  -0.113995   0.448263   -0.665799  
36
Energy=-231.268697098 Properties=species:S:1:pos:R:3:forces:R:3
C  4.41885    1.22977   -0.921059   0.787518    2.45151    0.3642   
N  3.72243    0.242001  -0.17132   -0.326726   -0.199169  -0.763078 
C  4.35428   -0.0599932  1.08329   -0.908136   -0.265245   0.820181 
C  2.34208    0.207287  -0.322916  -1.96187    -0.34566    0.109426 
C  1.72363   -0.854251  -1.01653    1.38162    -0.243918   0.800687 
C  0.370712  -0.953934  -1.18919   -1.79706     0.384433   0.0318554
C -0.473828   0.0778328 -0.727384   0.652631    0.039083   3.56744  
C -1.93806    0.121853  -0.430444  -1.42508    -1.13478   -2.09292  
C -2.84583   -0.450441   0.388528   1.75058    -0.136802   1.41201  
C -4.31746   -0.488782   0.454365  -0.63844     1.02348   -0.704747 
C -5.11756    0.241254   1.3771     1.72633     0.0101822 -0.644248 
C -6.46011    0.367843   1.23255   -0.928942   -1.4917    -1.59819  
C -7.06632   -0.348972   0.167231   1.27244    -0.398875   0.0889881
N -8.45627   -0.240039  -0.0621225 -0.551598   -1.39751   -0.208367 
O -8.90242   -0.792734  -1.06047    0.149819    0.47519    0.0579468
O -9.15757    0.23936    0.800179  -0.0308673   0.602247   0.202715 
C -6.30556   -1.26822   -0.634286  -2.35169     0.842096   0.271045 
C -4.96131   -1.28424   -0.521383   0.988583    0.531882   1.27103  
C  0.134707   1.13269    0.0199849  0.0123063  -0.404577  -0.810033 
C  1.48471    1.19559    0.207109   1.61171     0.190817  -1.44285  
H  5.27767    0.772386  -1.34423    1.01782    -0.536286  -0.600608 
H  4.78924    1.91635   -0.130935   0.206711    0.567656  -0.65103  
H  4.01261    1.89041   -1.74946   -0.559875   -1.2071     1.14565  
H  3.94071    0.325564   2.08024    0.340651    0.380751  -1.36465  
H  4.19686   -1.10227    1.13428   -0.00205677 -1.63645    0.611916 
H  5.41735    0.0765294  1.0089     0.287429    0.418759   0.0825236
H  2.3513    -1.71705   -1.25705   -0.161176    0.430442  -0.295376 
H -0.0661218 -1.83692   -1.68118    0.218914    0.550047   0.245496 
H -2.28958    0.621972  -1.33617   -0.960073    0.261433   0.233441 
H -2.50226   -0.971957   1.31803    0.332072    0.296302  -0.750251 
H -4.67845    0.85508    2.14106    0.513487   -0.106238   0.184234 
H -7.04716    0.920722   1.92197   -0.405113    0.415581   0.176771 
H -6.88115   -1.89795   -1.33375    0.498011    0.466127   0.348293 
H -4.31666   -1.93936   -1.04927    0.143075   -0.41342   -0.708672 
H -0.390064   1.97038    0.445184  -0.696331   -0.166665  -0.113281 
H  1.9629     2.13241    0.479172  -0.186675   -0.253623   0.722446 
36
Energy=-230.59453682 Properties=species:S:1:pos:R:3:forces:R:3
C -6.48279  -0.384075  1.6053    -0.495011   -1.84677     1.31664  
N -5.7915    0.858105  1.64893   -0.48216    -0.509036   -0.999796 
C -6.2305    1.69837   2.7261     0.559837   -0.0456696   0.632855 
C -4.49138   0.861183  1.15984    1.83067     0.454609   -0.398975 
C -4.18478   1.50627  -0.0568307 -1.03476     0.910697    1.28     
C -2.92465   1.55665  -0.585678   2.27543    -0.477749   -0.577027 
C -1.86708   0.876056  0.0541624  0.500359   -3.33347     2.11511  
C -0.424975  0.291314 -0.100846  -0.216083    3.04117    -2.46806  
C  0.223921 -0.766575 -0.631966  -1.39175    -0.567445   -0.442812 
C  1.57087  -0.848219 -1.20381    0.338537    0.845572    0.58196  
C  2.37299   0.301223 -1.44867   -1.16651    -0.486293    1.13785  
C  3.6664    0.212679 -1.84692    0.712997   -2.27527    -0.729543 
C  4.17336  -1.08649  -2.11404   -1.82322     0.189519    0.244939 
N  5.51513  -1.23126  -2.53073    1.22324    -1.45644    -0.182265 
O  6.30795  -1.77976  -1.77456   -0.629937    0.541621   -0.123774 
O  5.78075  -0.944609 -3.67637   -0.00522586  0.541227   -0.161519 
C  3.3121   -2.23707  -2.08951    2.64077     0.684414   -0.425885 
C  2.06441  -2.11545  -1.59104   -1.10946     1.47465     0.22858  
C -2.15386   0.261781  1.31194   -0.79263     0.375993   -0.403397 
C -3.41329   0.250798  1.83653   -1.82407    -0.528571   -0.41687  
H -7.45871  -0.201963  1.23077   -1.21933     0.138077   -0.479956 
H -6.6033   -0.630963  2.68112   -0.270448   -0.773836   -0.230265 
H -6.15806  -1.34406   1.0947     0.601216    1.63586     0.295223 
H -6.59265   1.26258   3.72236    0.157274   -0.105181   -1.54991  
H -5.35258   2.22245   2.98749    1.09873     1.06709     0.624683 
H -6.91074   2.4336    2.33753   -0.834764    0.166269    0.0758402
H -4.96284   2.14436  -0.485445   0.191925   -0.485074   -0.0900383
H -2.7271    2.12974  -1.50497   -0.128475   -0.505089    0.390377 
H  0.123248  1.22558   0.0427499  0.901196   -0.315142    0.0188269
H -0.321397 -1.73326  -0.780749   0.154828    0.949455    0.138059 
H  2.04219   1.28684  -1.1797    -0.511299    0.0897456  -0.0138163
H  4.2587    1.07577  -2.0197     0.445903    0.388914    0.0284767
H  3.74735  -3.18058  -2.46025   -0.40362     0.521851    0.396746 
H  1.34872  -2.89628  -1.55195   -0.102567   -0.846903    0.0463554
H -1.44057  -0.272653  1.91486    0.526394    0.00201111 -0.324014 
H -3.68903  -0.471931  2.59938    0.282014    0.539189    0.465402 
36
Energy=-229.527802501 Properties=species:S:1:pos:R:3:forces:R:3
C -6.2312   -1.78096   -2.02419    -0.0520358 -1.80423    1.21405  
N -5.84718  -0.444742  -1.72555     0.541165   1.37433   -1.87873  
C -6.83221   0.361139  -1.062      -0.271886   0.556483  -0.726303 
C -4.49922  -0.20328   -1.4926      1.84337    0.537161   0.263297 
C -3.72114   0.492363  -2.44186    -1.39358    0.429098   0.353759 
C -2.39418   0.77325   -2.2674      2.45118    0.243915   0.759746 
C -1.71928   0.293171  -1.125      -1.20485   -1.56588    5.75489  
C -0.445544  0.32359   -0.158405    2.21949    2.23454   -4.23064  
C  0.198381  0.0828281  1.00335    -2.30022   -1.4681     0.515011 
C  1.5942    0.171563   1.46965     0.852047   0.396883  -0.985273 
C  2.41936  -0.927953   1.83672    -1.79425    0.383717  -0.945959 
C  3.75901  -0.804876   2.00867     0.984805   2.35324   -0.0825917
C  4.30673   0.501258   1.90755    -1.58078    0.33429   -0.123185 
N  5.69269   0.736507   2.04502     0.756781  -0.0563174  1.42898  
O  6.0153    1.58393    2.86905    -0.156315   0.134843  -0.53988  
O  6.49059   0.0227749  1.48009    -0.17734   -0.158151  -0.404298 
C  3.45701   1.65142    1.76155     2.44786   -0.62734    0.41598  
C  2.14699   1.47282    1.49333    -0.910061  -1.31416    0.258027 
C -2.50649  -0.368758  -0.133164   -1.54168   -0.335137  -1.1062   
C -3.83692  -0.610764  -0.314435   -1.32252   -1.21754   -1.32577  
H -7.25204  -1.74958   -2.31182    -1.05265   -0.112497  -0.440541 
H -6.20153  -2.28723   -1.03642    -0.121524  -0.82738   -0.261585 
H -5.75108  -2.49747   -2.76163     0.32017    1.6961     0.647993 
H -7.04195   1.41252   -1.46723     1.0146    -1.16187    0.43717  
H -7.72305  -0.166876  -1.26531    -1.47462   -0.350206  -0.0276623
H -6.72148   0.356477   0.00664219  0.304657   0.433816   0.695308 
H -4.26095   0.980447  -3.25832     0.313718  -0.466446   0.0445712
H -1.84868   1.37691   -3.00941    -0.251109  -0.38995    0.326858 
H  0.111937  0.771072  -0.984842    2.03998    0.239463   0.656757 
H -0.35932  -0.370154   1.86229    -0.0966968  0.123818  -0.689992 
H  2.04679  -1.93512    1.84146    -0.527378  -0.103907   0.0933371
H  4.36701  -1.63248    2.2751      0.437007  -0.403254  -0.0373965
H  3.94825   2.6354     1.84858    -0.413107  -0.598239  -0.18308  
H  1.43725   2.2535     1.39216    -0.13261    0.774335  -0.2856   
H -2.12685  -0.767487   0.791385    0.384784   0.13194   -0.110284 
H -4.3449   -1.37506    0.267049   -0.136395   0.58265    0.519237 
36
Energy=-229.715481821 Properties=species:S:1:pos:R:3:forces:R:3
C  2.8712   -1.7142     3.50505   1.46067   -0.186145     0.938649 
N  1.93982  -2.54653    2.83059  -0.515486  -0.366885    -0.237965 
C  1.36624  -3.54383    3.69065  -0.470758  -1.208       -0.640324 
C  1.16358  -1.98231    1.82626  -1.33156    0.801471    -1.29623  
C  1.34304  -2.36612    0.480563 -0.0020078 -1.11583      1.2282   
C  0.603765 -1.8589    -0.552076 -1.6105     1.30066     -1.57245  
C -0.34462  -0.843916  -0.304238 -3.05777    2.60084      4.45111  
C -1.56346   0.0838072 -0.779987  1.64527   -2.03658     -4.55536  
C -2.49935   1.03843   -0.592635  1.13704   -1.2506       1.85657  
C -3.38392   1.67974   -1.57446  -0.226274  -0.299113    -1.27769  
C -4.42528   1.05598   -2.31677   1.11364   -0.238204     1.84053  
C -5.24441   1.75164   -3.14409   0.623215   2.54778     -0.44941  
C -4.95981   3.13076   -3.32641   1.33278   -1.18403      0.913153 
N -5.78116   3.8971    -4.18234  -0.47949    1.89119     -0.315691 
O -6.61275   4.64695   -3.68493   0.402105  -0.816532    -0.0263911
O -5.52002   3.88657   -5.36425  -0.0631562 -0.407087    -0.257096 
C -3.77861   3.72418   -2.76178  -2.32989    0.72407     -1.553    
C -3.05241   3.02286   -1.86691  -0.0401726 -1.79336      0.394065 
C -0.571064 -0.482499   1.05947   1.56524   -0.861522     0.745615 
C  0.157124 -1.02496    2.07778   2.02106    0.000131397  0.693792 
H  3.09064  -0.85826    2.91764   0.118272   0.785785    -0.725185 
H  3.8015   -2.31972    3.53252  -0.0303034  0.34675      0.347323 
H  2.7269   -1.30791    4.55473  -0.649839  -0.737164    -0.768481 
H  0.66547  -4.33546    3.24811   0.656813   1.6674       0.167938 
H  2.22638  -4.09366    3.95821   1.07803   -1.13842      0.753628 
H  0.981081 -3.1314     4.60488  -0.788345   0.27722      0.435161 
H  1.97446  -3.24031    0.297967  0.0633748  0.548115    -0.0543195
H  0.738616 -2.24083   -1.57604   0.0336561  0.2904       0.505876 
H -1.41474  -0.315488  -1.7862   -1.48335    0.918586    -1.22835  
H -2.66859   1.45456    0.433125  0.262826  -0.193844    -0.741931 
H -4.71167   0.0364816 -2.13834   0.410972  -0.366788     0.173833 
H -6.02307   1.27859   -3.68769  -0.5364    -0.137269    -0.198575 
H -3.55095   4.7558    -3.07965  -0.0642173 -0.645408     0.389839 
H -2.15621   3.36267   -1.41437   0.447047   0.653653     0.245339 
H -1.27517   0.259896   1.39262  -0.0807322  0.0557594   -0.371442 
H  0.213719 -0.529557   3.04302  -0.611751  -0.427025     0.189271 
36
Energy=-234.063643337 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79608     1.04513   0.667681   0.0906019 -0.634916    0.0619284  
N  6.04808    -0.191319  0.821407   0.21706    0.0681079  -0.0903533  
C  6.80034    -1.40697   1.02066   -0.0923194 -0.170895   -0.211127   
C  4.70303    -0.235883  0.612759  -0.155012   0.422655    0.00746162 
C  4.01327     0.752539 -0.111394  -0.299974   0.378896   -0.100602   
C  2.64298     0.727105 -0.274975   0.239864  -0.0425136  -0.000551275
C  1.85514    -0.309284  0.262492   0.381271   0.339021   -0.35426    
C  0.429668   -0.389673  0.123171   0.0910441  0.109311    0.05529    
C -0.378828    0.543064 -0.416328   0.657202  -0.0414638  -0.15492    
C -1.78998     0.454721 -0.560075  -0.928393   0.595135    0.137108   
C -2.56968    -0.623941 -0.13523   -0.215424  -0.282861   -0.135528   
C -3.92611    -0.676806 -0.360832  -0.0824608  0.103286    0.0484273  
C -4.57121     0.387567 -0.992705  -0.139855  -0.130766    0.0291535  
N -5.97502     0.297098 -1.25966   -0.0809985  0.544026    0.0964355  
O -6.57832    -0.684374 -0.866268   0.0855486  0.00376679 -0.12324    
O -6.49977     1.24304  -1.83294    0.160547  -0.366632    0.0949434  
C -3.85376     1.5327   -1.32894    0.49228   -0.455932    0.0290403  
C -2.49914     1.55179  -1.08916    0.324536   0.253699   -0.299596   
C  2.5548     -1.30203   0.951411   0.484226   0.212031    0.23671    
C  3.92176    -1.24557   1.16969   -0.851182  -0.329597   -0.308239   
H  7.69632     1.00849   1.29268   -0.25563   -0.0137187  -0.0231746  
H  6.17196     1.86801   0.979866  -0.0819057  0.262337    0.133423   
H  7.11686     1.2102   -0.360736   0.0231707  0.00980617 -0.221681   
H  6.92619    -1.65745   2.06665    0.0731787  0.085189    0.47214    
H  6.33834    -2.28765   0.552069  -0.0877313  0.409456   -0.0808968  
H  7.77901    -1.2763    0.577398   0.272355  -0.0201517  -0.0892555  
H  4.5339      1.59095  -0.559518   0.113803  -0.211678    0.0641387  
H  2.20549     1.52551  -0.865219  -0.0497246 -0.18154     0.162531   
H -0.00995628 -1.27373   0.536619  -0.122671  -0.382283    0.176774   
H  0.0924903   1.41902  -0.834623  -0.134543   0.200596   -0.00428453 
H -2.09024    -1.44862   0.345114   0.0996285 -0.367861    0.164031   
H -4.53354    -1.51772  -0.0516926  0.161282   0.00378456 -0.0205503  
H -4.30852     2.36075  -1.82216   -0.405311   0.296158   -0.0574814  
H -1.94239     2.44538  -1.35529   -0.0419066 -0.131643    0.00261632 
H  2.00684    -2.10833   1.3919    -0.216282  -0.308228    0.162061   
H  4.35311    -2.01712   1.77036    0.273726  -0.224581    0.141531   
36
Energy=-233.6476271 Properties=species:S:1:pos:R:3:forces:R:3
C  6.96866     0.107757    -0.0560199 -0.331002   0.140324  -0.736661  
N  6.00712    -0.769471    -0.702562   0.252275   0.708722  -0.0149458 
C  6.50009    -1.66242     -1.72398    0.416959  -0.127157   0.234636  
C  4.66904    -0.635744    -0.48733   -0.189691   0.280428   0.329824  
C  4.09549     0.542347     0.0228596 -0.237781   0.191601   0.268714  
C  2.74508     0.652342     0.286245  -0.0267424 -0.0163924 -0.258718  
C  1.85623    -0.411704     0.0384286  0.69954    0.464836  -0.539479  
C  0.433082   -0.354522     0.222578  -0.333395   0.390222   0.644418  
C -0.344794    0.744899     0.192453   1.10144    0.0139456  0.00555371
C -1.73587     0.833746     0.475672  -1.23477    0.448637   0.0742979 
C -2.43929    -0.0647527    1.28179   -0.0208487 -0.215324  -0.217259  
C -3.8064     -7.48561e-05  1.42476   -0.51187    0.2329    -0.100319  
C -4.52814     1.0117       0.789404   0.451649   0.105402  -0.052548  
N -5.9547      1.05672      0.905249  -0.892222   0.0389498  0.609578  
O -6.60162     0.192423     0.342662   0.328445   0.230619   0.102029  
O -6.44125     1.92846      1.61389    0.417175  -0.342668  -0.589724  
C -3.85605     1.99699      0.0706362  0.255807  -0.557027   0.256713  
C -2.48904     1.90177     -0.0520344  0.527246   0.109317  -0.278319  
C  2.43227    -1.56471     -0.498639   0.538842  -0.0518225  0.401149  
C  3.79565    -1.69863     -0.70524   -0.851663   0.0622359 -0.171515  
H  7.44533     0.738717    -0.815664   0.158419   0.0263332  0.0983528 
H  7.71721    -0.492046     0.437965   0.33545   -0.198837   0.170085  
H  6.5017      0.768743     0.673929   0.0150601 -0.315637  -0.0581836 
H  5.81531    -1.78026     -2.55455   -0.36983    0.126042  -0.0169321 
H  7.45689    -1.3458      -2.1632    -0.221652   0.234532   0.387193  
H  6.65523    -2.63034     -1.26523    0.195681  -0.574469  -0.0501346 
H  4.70011     1.41336      0.247769  -0.0204907 -0.149256  -0.146424  
H  2.39586     1.6084       0.662073  -0.135961  -0.241654   0.0340913 
H -0.00880625 -1.28919      0.49988   -0.292194  -0.474432  -0.122884  
H  0.125071    1.67114     -0.100338   0.021943   0.176935  -0.132761  
H -1.90215    -0.847893     1.77053    0.176459  -0.322485   0.218935  
H -4.36038    -0.704216     2.03218    0.196155  -0.0514454 -0.0384343 
H -4.37277     2.77852     -0.437254  -0.343223   0.346862  -0.0344713 
H -1.96858     2.67035     -0.615683  -0.0528408 -0.141799   0.011646  
H  1.80704    -2.40996     -0.696196  -0.259198  -0.304858  -0.097662  
H  4.14658    -2.64634     -1.05286    0.236828  -0.243578  -0.189844  
36
Energy=-233.505969731 Properties=species:S:1:pos:R:3:forces:R:3
C -3.69173   2.91656    0.654832    0.340413   -0.404237  -0.177601  
N -3.43678   1.48596    0.677622   -0.559279   -0.107071   0.0519573 
C -4.54257   0.624455   1.022      -0.260832    0.212593   0.013199  
C -2.17821   0.978438   0.563157    0.345375    0.365866  -0.0983521 
C -1.02456   1.7477     0.796561    0.301071    0.231849  -0.0708922 
C  0.247981  1.24017    0.628816   -0.0880366  -0.0400903 -0.0941754 
C  0.463556 -0.0932439  0.229833   -0.3856      0.788943  -0.0350744 
C  1.75711  -0.669573  -0.00367386  0.827766   -0.130659  -0.1484    
C  2.87682  -0.0291361 -0.392019    0.0680648   2.21841    0.905114  
C  4.26506  -0.409697  -0.475307   -0.249893   -2.67271   -0.230147  
C  5.47429   0.222212  -0.174635   -0.523806    0.464412  -0.228545  
C  6.6898   -0.371027  -0.427976    0.0620733  -0.305767  -0.0899137 
C  6.74045  -1.66014   -0.960825    0.0917761   0.076524   0.00309134
N  8.01025  -2.24891   -1.26269     0.0233898  -0.476967   0.265174  
O  8.9878   -1.5243    -1.29951    -0.136005   -0.0185682 -0.0561993 
O  8.04733  -3.46251   -1.41967    -0.0553857   0.482616  -0.0858336 
C  5.56178  -2.37219   -1.16776    -0.166309    0.485326   0.0388253 
C  4.3641   -1.74874   -0.903733    0.270483   -0.52035   -0.24446   
C -0.688947 -0.856512   0.0327722  -0.395488    0.30775   -0.0235632 
C -1.96661  -0.331657   0.140196    0.888931   -0.51113    0.17418   
H -3.20067   3.35659   -0.221306    0.00660237 -0.0421836  0.15525   
H -3.28404   3.35083    1.55445     0.0573274   0.502087   0.363566  
H -4.75295   3.15651    0.591487    0.0565346  -0.344377   0.0520678 
H -4.29248  -0.427564   0.963899    0.136952    0.0300164 -0.0523715 
H -4.93127   0.787475   2.03735     0.215904    0.265513  -0.0205152 
H -5.34763   0.826191   0.327329   -0.410652   -0.069064  -0.20061   
H -1.0901    2.78504    1.10387    -0.1872     -0.164956   0.00156931
H  1.07434   1.90732    0.850841    0.0175346  -0.253195  -0.114544  
H  1.79698  -1.72851    0.14743     0.0224463  -0.526815   0.105909  
H  2.80981   1.03939   -0.526827   -0.442374    0.503191   0.0306395 
H  5.45258   1.21093    0.228679    0.00679366  0.472003   0.17918   
H  7.63077   0.119995  -0.215517   -0.172037    0.0829199  0.00059917
H  5.55922  -3.35363   -1.58311     0.250849   -0.462976  -0.0650765 
H  3.44686  -2.30612   -1.069       0.241651    0.118943  -0.0822263 
H -0.586628 -1.87351   -0.282915    0.0475844  -0.386053  -0.133141  
H -2.78258  -0.978496  -0.100485   -0.246627   -0.171798  -0.0886812 
36
Energy=-233.480452372 Properties=species:S:1:pos:R:3:forces:R:3
C  3.27567   5.01819   -1.97858   -0.149319   -0.304287  -0.312139  
N  2.28827   4.10799   -2.53414    0.060524    0.334817  -0.361292  
C  1.5314    4.57776   -3.66988   -0.21902    -0.329209  -0.136699  
C  1.96346   2.93951   -1.91459    0.327325   -0.0748697  0.318889  
C  2.24187   2.69578   -0.558041   0.16624    -0.267974   0.337682  
C  1.95574   1.48995    0.0495663 -0.168587    0.175046  -0.0973966 
C  1.34631   0.434575  -0.656442   0.161914    0.767714   0.289991  
C  0.98525  -0.827068  -0.075624   0.355134   -0.656535   0.615245  
C  0.957044 -1.12941    1.23682   -0.82723     1.8179     0.872283  
C  0.493812 -2.28374    1.96273    0.368019   -2.02097   -1.55927   
C -0.420598 -2.47703    3.00121    0.401962    0.601834   0.068687  
C -0.648505 -3.71792    3.5506     0.0227366  -0.337188  -0.141379  
C  0.010054 -4.83867    3.04216   -0.128122   -0.0914921 -0.214071  
N -0.217198 -6.1267     3.62574   -0.0406984   0.132434   0.672007  
O  0.548372 -7.0346     3.35811   -0.184958    0.171534  -0.183568  
O -1.13959  -6.21796    4.42555    0.238942   -0.0875331 -0.348446  
C  0.841811 -4.71074    1.93268    0.0371111   0.501487   0.269991  
C  1.04728  -3.45543    1.40846    0.207074   -0.457566  -0.0699148 
C  1.04494   0.699806  -1.99379    0.497759    0.297765  -0.183093  
C  1.38763   1.88646   -2.62136   -0.487158   -0.776499   0.458642  
H  4.27934   4.69239   -2.27673   -0.00499995  0.0148748  0.0963495 
H  3.19273   4.99667   -0.903051   0.177196    0.259202   0.249558  
H  3.14625   6.0429    -2.32642   -0.243803   -0.143069  -0.0598763 
H  2.1571    4.92805   -4.48134    0.403392    0.106473  -0.0739946 
H  0.878179  3.80661   -4.10261    0.252789    0.248669   0.371627  
H  0.901049  5.3947    -3.34335   -0.30048     0.417917  -0.00227413
H  2.7126    3.4469     0.0656885 -0.101175   -0.0870525 -0.147557  
H  2.19232   1.40528    1.10508   -0.0213298  -0.172947  -0.198532  
H  0.792889 -1.60415   -0.786195  -0.401347   -0.319571  -0.316717  
H  1.14457  -0.324344   1.93045    0.0656166   0.528703   0.064479  
H -0.928726 -1.62874    3.40481   -0.22221     0.38945    0.215083  
H -1.34108  -3.87244    4.36799    0.0589218   0.164241  -0.070467  
H  1.37023  -5.54064    1.52307    0.0109451  -0.524185  -0.10224   
H  1.6988   -3.3591     0.54501   -0.0683851  -0.0132784  0.194966  
H  0.591999 -0.0695988 -2.58308   -0.18847    -0.300018  -0.21527   
H  1.17789   1.96506   -3.66633   -0.0563101   0.034181  -0.301286  
36
Energy=-233.075273042 Properties=species:S:1:pos:R:3:forces:R:3
C -0.797497  3.38632   -4.38623   0.277376   -0.534772   0.429478 
N  0.291946  3.41471   -3.4247   -0.415949    0.493042  -0.457387 
C  1.17259   4.55703   -3.48216  -0.295461    0.207504   0.521166 
C  0.57997   2.34558   -2.63181  -0.309044   -0.337305   0.0557813
C  0.140521  1.04233   -2.92435  -0.0238156  -0.294868   0.131238 
C  0.393173 -0.0271704 -2.08924   0.404414   -0.38513    0.327739 
C  1.12788   0.125238  -0.897334 -0.0387948   1.50016    0.681419 
C  1.44304  -0.811706   0.1628   -0.0184531  -1.64781   -0.421105 
C  1.45952  -0.747092   1.50827  -1.02527     2.15311    0.817238 
C  1.62318  -1.69205    2.58768   0.619193   -2.20693   -1.65508  
C  1.59487  -1.59768    3.98132   0.0873505   0.658281  -0.371138 
C  1.94251  -2.65466    4.79098   0.0641045  -0.392236  -0.0762809
C  2.29558  -3.88106    4.22566  -0.3464     -0.0662382  0.0404921
N  2.66793  -4.96773    5.08101   0.688669   -0.0426746  0.198844 
O  2.37335  -6.10463    4.76054  -0.0592693   0.343181  -0.0811318
O  3.3307   -4.68166    6.06982  -0.441665   -0.0708474 -0.199147 
C  2.22566  -4.05483    2.8458   -0.116934    0.468896   0.0935024
C  1.87434  -2.97708    2.06614   0.321702   -0.650873   0.0525978
C  1.58681   1.41742   -0.634052 -0.632464    0.855621  -0.453697 
C  1.28139   2.50301   -1.43881   0.519686   -0.670374   0.392844 
H -1.34086   2.43969   -4.28121   0.0815066   0.409282  -0.117381 
H -0.383089  3.45749   -5.37986  -0.00294515  0.0256821 -0.552774 
H -1.51405   4.19426   -4.23931   0.155103    0.197525   0.177072 
H  1.63111   4.70165   -4.45247   0.0363832  -0.249706  -0.451536 
H  0.669533  5.50433   -3.24096  -0.187251   -0.219644   0.0519738
H  1.95538   4.40678   -2.75002   0.22411     0.126929  -0.0883458
H -0.434501  0.827422  -3.81765   0.188347    0.0617719  0.090748 
H  0.02742  -0.996664  -2.41103   0.0310496   0.0182136  0.269267 
H  1.71389  -1.73265   -0.310771  0.0444514  -0.918957  -0.0212418
H  1.17217   0.190519   1.95852  -0.125888    0.779289  -0.217782 
H  1.33188  -0.664485   4.42928  -0.0878592   0.452304   0.237644 
H  1.94144  -2.58325    5.87105  -0.0105708   0.165361  -0.12439  
H  2.49783  -4.97218    2.3766    0.0168792  -0.539265   0.0228673
H  1.82364  -3.11553    0.990234  0.0881515  -0.0698509  0.344513 
H  2.14052   1.59544    0.263795  0.191921    0.0558953  0.276119 
H  1.61943   3.46319   -1.11334   0.0976412   0.325421   0.0758728
36
Energy=-233.141156404 Properties=species:S:1:pos:R:3:forces:R:3
C  2.60772  -5.24627  -1.81458   -0.304058  -0.203264   0.494825  
N  2.23037  -4.73091  -0.509219   0.0250273 -0.994664  -0.563844  
C  2.16894  -5.67002   0.585318   0.355241  -0.176468   0.0197115 
C  1.77066  -3.45799  -0.357571  -0.0700801  0.504544  -0.325068  
C  1.26923  -2.69845  -1.4294     0.0137301 -0.0125525 -0.145862  
C  0.852734 -1.39137  -1.2772    -0.0522293  0.375313   0.390424  
C  0.889146 -0.746679 -0.0255199  1.13295   -1.41966   -0.59758   
C  0.592982  0.635961  0.254936  -0.33191    1.83979   -0.13613   
C  1.33499   1.74655   0.0796034  0.483194  -2.26938   -0.0305582 
C  1.03037   3.11687   0.338528  -0.807174   1.87094   -0.0721862 
C  0.653482  3.65062   1.57344   -0.192575  -0.391409  -0.236512  
C  0.190669  4.94037   1.69972   -0.0357746  0.761389  -0.255862  
C  0.128293  5.77286   0.581077   0.341624  -0.555544  -0.130463  
N -0.386509  7.10362   0.702372  -0.173553   1.13683    0.591728  
O -1.5926    7.25827   0.643741   0.459397  -0.204785  -0.110906  
O  0.412649  8.00479   0.921634  -0.412744  -0.705877  -0.313787  
C  0.602433  5.32065  -0.647664  -0.16725   -0.269788   0.629469  
C  1.05832   4.02574  -0.738308   0.188934  -0.663442  -0.200616  
C  1.35822  -1.52135   1.03727    0.250705  -0.233866  -0.386243  
C  1.83466  -2.8121    0.874808  -0.564088   0.441792   0.154011  
H  3.08068  -6.22851  -1.69672   -0.0331443  0.330915   0.00941294
H  3.30532  -4.56102  -2.27054    0.261776   0.186338  -0.247842  
H  1.74863  -5.37243  -2.47324   -0.163603  -0.0268992 -0.138745  
H  1.23452  -5.63081   1.13121   -0.343893   0.250985   0.0660594 
H  2.29447  -6.71722   0.275107   0.0212927  0.457126  -0.240551  
H  2.97597  -5.43158   1.26592    0.294216  -0.146094   0.49885   
H  1.20553  -3.10818  -2.43084    0.0446286 -0.115552   0.207475  
H  0.465106 -0.895026 -2.16073    0.0987238  0.180173   0.222567  
H -0.402403  0.737747  0.635221  -0.604105   0.397187   0.353849  
H  2.33081   1.61476  -0.314569   0.250971  -0.161677  -0.310809  
H  0.69049   3.02479   2.4381    -0.044036  -0.277692   0.354831  
H -0.121194  5.35466   2.64987    0.0345608 -0.214914   0.00204324
H  0.561207  5.92248  -1.52621    0.0515144  0.406582  -0.253213  
H  1.42466   3.67563  -1.69879   -0.115175  -0.0134159  0.113407  
H  1.41954  -1.08004   2.00984    0.0318148  0.200638   0.355932  
H  2.23911  -3.29605   1.73757    0.075087  -0.283594   0.232182  
36
Energy=-233.132522763 Properties=species:S:1:pos:R:3:forces:R:3
C -1.06366  -0.0512814 -5.44064   0.302782    0.0918444    0.567271  
N -0.250569 -0.89514   -4.58102  -0.341488   -0.113921    -0.654353  
C  0.172144 -2.16545   -5.12073   0.101642    0.0647372   -0.390477  
C -0.046901 -0.599535  -3.26732  -0.157763    0.48049      0.222112  
C -0.875662  0.280554  -2.54916  -0.0331872   0.20692      0.119864  
C -0.632722  0.614641  -1.23218   0.197101   -0.112188     0.700462  
C  0.456851  0.0730821 -0.522807  1.25344    -0.951443    -0.87055   
C  0.95843   0.302604   0.819141 -1.00985     0.771594     0.930268  
C  2.15764   0.192268   1.42283  -0.635608    0.652911    -2.67602   
C  2.54193   0.639293   2.72679  -0.711991   -0.58611      2.44949   
C  2.78267   1.9269     3.21264   0.0994238  -0.247308    -0.608689  
C  3.12532   2.15885    4.52503   0.178349   -0.249546     0.501154  
C  3.19814   1.09561    5.42642  -0.412348    0.0411308   -0.174471  
N  3.56991   1.35289    6.78534   0.735537   -0.0114047    0.44375   
O  2.98515   0.773772   7.68239   0.0438492   0.106124    -0.450152  
O  4.51734   2.1089     6.95756  -0.585205   -0.139674    -0.10138   
C  2.85346  -0.188864   5.01358   0.163558    0.466696    -0.240381  
C  2.51555  -0.385089   3.69444   0.248851   -0.240526    -0.24201   
C  1.25352  -0.824548  -1.23643  -0.119037    0.0996504   -1.24085   
C  1.04772  -1.11297   -2.57579   0.0581486  -0.223629     0.780045  
H -0.906179  0.99864   -5.16632  -0.0602819  -0.191948    -0.0309915 
H -2.10049  -0.311833  -5.29502  -0.650315    0.079754    -0.156133  
H -0.813921 -0.155831  -6.49633   0.193769   -0.226533     0.159287  
H  0.207324 -2.95352   -4.37885  -0.0339166   0.0272751    0.368154  
H -0.473106 -2.539     -5.92865  -0.0616623   0.428848     0.226727  
H  1.16523  -2.03295   -5.53013   0.493019   -0.24359     -0.301311  
H -1.73671   0.749262  -3.01147   0.127914   -0.178008    -0.0663812 
H -1.33977   1.28841   -0.759577  0.231211   -0.000406333  0.128428  
H  0.115315  0.608731   1.40327  -0.220232    0.560241     0.930123  
H  2.99152  -0.10831    0.80743   0.293455   -0.160461    -0.123229  
H  2.73604   2.75057    2.53435  -0.0293937   0.361037    -0.302649  
H  3.33199   3.15142    4.90418  -0.00684531 -0.0357265   -0.192506  
H  2.90729  -1.02735    5.66917  -0.0758624  -0.204628     0.48054   
H  2.2501   -1.38862    3.37543   0.0734538   0.144402     0.00890446
H  2.10299  -1.25838   -0.752079  0.222366   -0.189873     0.0984332 
H  1.75529  -1.75743   -3.05134   0.127121   -0.27673     -0.292466  
36
Energy=-233.000576308 Properties=species:S:1:pos:R:3:forces:R:3
C -1.36165    4.80461   2.27531   0.338662    0.307759   -0.621074 
N -0.0277424  4.42128   1.8443   -0.368414    0.508125   -0.178784 
C  0.957189   5.46557   1.69325  -0.0549828   0.0497073  -0.141579 
C  0.244317   3.15197   1.43261  -0.282644   -0.622612    0.0219301
C -0.757992   2.25437   1.02414  -0.0192648  -0.196478    0.142788 
C -0.479367   0.953348  0.657003  0.457089   -0.433026   -0.208141 
C  0.837621   0.454166  0.652623  0.144621    2.02669    -0.43908  
C  1.32632   -0.827905  0.200828 -0.713329   -1.84801    -1.03821  
C  1.6662    -1.25633  -1.03029  -0.98068     2.00489     0.81894  
C  1.95707   -2.56604  -1.52073   1.26752    -1.80733    -0.188678 
C  1.07257   -3.64692  -1.557     0.0769851   0.337696    0.413256 
C  1.49221   -4.92282  -1.85629   0.46657    -0.449474   -0.500462 
C  2.82914   -5.16081  -2.17918  -0.109652    0.581154   -0.0546252
N  3.27635   -6.49136  -2.46294  -0.251793   -1.16002    -0.23737  
O  3.99168   -7.0437   -1.64731  -0.0665399   0.430157   -0.313487 
O  2.85648   -7.02411  -3.48212   0.240299    0.492104    0.596905 
C  3.72153   -4.09557  -2.26875  -0.589777   -0.118183    0.346257 
C  3.26838   -2.83304  -1.96295  -0.0529176   0.604782    0.172864 
C  1.82764    1.36419   1.02865  -0.467979    0.351461    0.391266 
C  1.54366    2.65082   1.45685   0.165651   -0.490652   -0.382422 
H -1.53708    5.85591   2.01767  -0.0357472  -0.192326    0.110173 
H -1.43591    4.67661   3.34405  -0.172283    0.00613687  0.493189 
H -2.13815    4.21363   1.78994   0.116167    0.108122    0.078558 
H  1.82399    5.32011   2.32584   0.162379   -0.065564    0.375316 
H  1.34311    5.56035   0.668211 -0.228428   -0.212278   -0.0198609
H  0.492734   6.40712   1.95619   0.0249131   0.194976    0.0876457
H -1.80136    2.54677   0.997762  0.214174   -0.0205406  -0.030632 
H -1.31904    0.343505  0.340319  0.243946   -0.132898    0.0340381
H  1.26096   -1.54359   0.994108  0.125381   -0.753231    0.329123 
H  1.73425   -0.511525 -1.80813  -0.00869302  0.382769   -0.175006 
H  0.0472883 -3.48223  -1.30729  -0.417534    0.0562637   0.190221 
H  0.816476  -5.76835  -1.86759  -0.0763799   0.180861    0.0714612
H  4.75168   -4.23857  -2.50136   0.374117   -0.202132   -0.240532 
H  3.96784   -2.00514  -2.03114  -0.0925089  -0.0942131   0.0907282
H  2.84583    1.03713   1.05561   0.376612   -0.131907   -0.0425042
H  2.36496    3.24688   1.79199   0.19446     0.307209    0.0477835
36
Energy=-233.559315385 Properties=species:S:1:pos:R:3:forces:R:3
C -3.02436   2.23905     3.17635   0.466109   0.391726    0.182235 
N -1.60039   2.52938     3.17562  -0.417256   0.137409    0.256179 
C -1.14818   3.6677      3.93929  -0.19991    0.165071   -0.0678903
C -0.74274   1.87097     2.3476   -0.045532  -0.412135   -0.282703 
C -1.17431   1.17323     1.20565  -0.0685907 -0.288448   -0.219228 
C -0.305081  0.465832    0.399977  0.0890343  0.175336    0.0926905
C  1.07676   0.419109    0.668305 -0.856525   0.578721   -0.0835191
C  2.03283  -0.276202   -0.144653  0.150413  -0.911183   -0.843838 
C  1.78766  -0.908727   -1.30849  -1.38903    0.463135    1.07686  
C  2.60288  -1.70768    -2.17395   1.9047    -0.13179    -1.10538  
C  2.8966   -3.06816    -2.05253  -0.0731727  0.247764    0.348725 
C  3.87145  -3.67427    -2.81141   0.0868336 -0.0200172  -0.534724 
C  4.57092  -2.93716    -3.76834  -0.204812  -0.167391    0.14999  
N  5.60934  -3.57747    -4.51791   0.339061   0.290294   -0.573099 
O  5.56805  -4.78583    -4.65993  -0.0109882  0.256633    0.245543 
O  6.46329  -2.85517    -5.0158   -0.365559  -0.312726    0.257845 
C  4.23147  -1.60742    -4.00425  -0.0921399 -0.301455    0.490723 
C  3.25202  -1.03294    -3.2274   -0.195024   0.367092    0.177354 
C  1.49781   1.14248     1.78595  -0.434846  -0.146903    0.300685 
C  0.619266  1.80133     2.63063   0.616112  -0.169211   -0.653888 
H -3.40493   2.27466     4.20411   0.111401  -0.0778034  -0.116237 
H -3.17496   1.25152     2.76863  -0.120963  -0.23153     0.0403701
H -3.59522   2.95861     2.58972  -0.0727354  0.135103   -0.163689 
H -0.248596  3.46274     4.50621   0.0855885 -0.212031    0.197789 
H -0.923316  4.55023     3.32351  -0.130697  -0.156924   -0.190638 
H -1.93537   3.9424      4.62939  -0.105845   0.0770775   0.198097 
H -2.21962   1.14908     0.920065  0.109404   0.165604    0.108467 
H -0.732029 -0.0250917  -0.468327  0.194106  -0.0295185   0.146755 
H  3.01741  -0.329874    0.271875  0.489474  -0.0157532   0.117079 
H  0.7892   -0.8291     -1.70994  -0.405959   0.128668   -0.0320886
H  2.37382  -3.64483    -1.3212   -0.164205  -0.225555    0.391063 
H  4.11779  -4.72336    -2.70947  -0.0842762  0.0897225   0.119097 
H  4.74965  -1.00934    -4.71807   0.247245   0.0441024  -0.4424   
H  2.99192   0.00507042 -3.41229   0.0610262 -0.115589    0.108159 
H  2.53557   1.1334      2.04554   0.408681   0.00270844  0.0799748
H  1.0326    2.26614     3.49969   0.0788809  0.209796    0.22364  
36
Energy=-232.857658283 Properties=species:S:1:pos:R:3:forces:R:3
C  7.02594  -0.67743    0.804081   -0.710063    0.32235    0.284063 
N  6.11685   0.0953899 -0.0257      0.738648    0.0664462  0.0481931
C  6.68348   1.16487   -0.812205    0.0413034   0.101331   0.0759907
C  4.76635  -0.0622169  0.0516318  -0.394714   -0.458957   0.245862 
C  4.1325   -0.653369   1.15884    -0.131226   -0.23956   -0.0223492
C  2.76806  -0.855911   1.20753    -0.595264    0.0281694 -0.256816 
C  1.9256   -0.460889   0.150233    1.16325     1.49476   -0.132795 
C  0.483394 -0.489403   0.0233942  -1.51772    -0.453384   1.19789  
C -0.450996  0.480689  -0.00026776  2.32702     0.51542   -1.4546   
C -1.87411   0.414542  -0.18812    -1.60096    -1.89069    1.02347  
C -2.70865   0.71356   -1.26796     0.761685    0.357686   0.273477 
C -4.07521   0.569206  -1.19526    -0.615679   -0.278031   0.411415 
C -4.66402   0.0694714 -0.0325643   0.684125   -0.0918344  0.0334329
N -6.08804  -0.0508975  0.059298   -1.19427    -0.193166  -0.51323  
O -6.71001   0.869402   0.557504    0.408257   -0.35438   -0.0192696
O -6.60637  -1.04692   -0.428672    0.499732    0.572909   0.39577  
C -3.86244  -0.350375   1.02588    -0.0497774   0.503995  -0.454975 
C -2.49994  -0.191737   0.919652    0.118545    0.0905782  0.168644 
C  2.56248   0.15443   -0.929323    0.765904   -0.156927   0.136342 
C  3.93782   0.302167  -1.00704    -0.680993    0.134537   0.0863853
H  6.59624  -0.770841   1.80858     0.375781    0.0270149 -0.0705929
H  7.97159  -0.161122   0.861505    0.235813    0.0353555  0.141815 
H  7.19158  -1.6849     0.422827   -0.0659924  -0.0748163 -0.216553 
H  6.4095    1.1076    -1.85831     0.00286243 -0.201497  -0.312499 
H  6.38165   2.16669   -0.474746   -0.122164   -0.1667     0.212104 
H  7.76129   1.10452   -0.734415    0.17994     0.0456154 -0.126018 
H  4.69827  -0.992282   2.01899    -0.0638725   0.106039  -0.167977 
H  2.37159  -1.30369    2.11282    -0.171532    0.0339894 -0.198684 
H  0.164007 -1.50902    0.0876738  -0.716594   -0.623809  -0.0820234
H -0.100518  1.49848   -0.0756685   0.36822     0.370308   0.0801093
H -2.27399   1.10187   -2.16293     0.170824    0.188848  -0.405735 
H -4.72973   0.816936  -2.02103     0.229127    0.0599102 -0.0287456
H -4.27519  -0.726602   1.93353    -0.331868   -0.278137   0.267022 
H -1.87818  -0.517647   1.7482     -0.0845452   0.0886508 -0.134147 
H  1.974     0.464736  -1.76706    -0.23392     0.134673  -0.274045 
H  4.33437   0.721014  -1.90674     0.210114    0.183306  -0.210934 
36
Energy=-233.994440087 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82456   0.420504    0.748511 -0.308808  -0.425979   -0.470738  
N  5.93141  -0.643544    1.17751   0.803829   0.344841   -0.032278  
C  6.43672  -1.50313     2.21687  -0.406498  -0.356075   -0.305361  
C  4.6031   -0.524443    0.922315 -0.526131  -0.123889   -0.0359343 
C  4.11314  -0.107258   -0.326579 -0.266692  -0.00439121  0.174226  
C  2.76512   0.00334589 -0.578475  0.29072   -0.0419045   0.00139617
C  1.80612  -0.298571    0.388847  0.287269   0.17397     0.483043  
C  0.396818 -0.110372    0.233928 -0.299739  -0.134526    0.188577  
C -0.238612  0.319673   -0.868615  0.0631282  0.149604   -0.246085  
C -1.65876   0.471257   -1.02353  -0.606231  -0.0739654   0.084586  
C -2.61512  -0.0332347  -0.116497 -0.117345   0.133165   -0.172697  
C -3.97357   0.124167   -0.351892  0.219152  -0.0901033   0.213463  
C -4.41491   0.783893   -1.4979    0.33553    0.459807   -0.140775  
N -5.81568   0.995793   -1.72888   0.141922  -0.610443    0.300715  
O -6.60754   0.501294   -0.944302  0.167799   0.0804487   0.0565225 
O -6.14187   1.62011    -2.7119   -0.0548115  0.33471    -0.355046  
C -3.4807    1.31597    -2.40692  -0.386933  -0.392584    0.0499685 
C -2.14123   1.12913    -2.16899   0.0708125  0.0644226  -0.0386572 
C  2.30414  -0.721838    1.62893   0.574103   0.0313535   0.0173468 
C  3.65524  -0.840309    1.89521  -0.761559  -0.116469   -0.0513232 
H  7.4755    0.700987    1.56322   0.263258   0.0402191   0.231615  
H  6.2258    1.28893     0.47625   0.092432   0.017484   -0.12296   
H  7.43345   0.106108   -0.112909 -0.064873   0.108369    0.180304  
H  6.79017  -0.948272    3.07871   0.0658828  0.0942772   0.265808  
H  5.6665   -2.21644     2.5082   -0.011224   0.139898    0.124875  
H  7.23727  -2.11957     1.81888   0.434466   0.103459   -0.111398  
H  4.77131   0.111277   -1.13697   0.496381   0.127709   -0.173613  
H  2.47744   0.335099   -1.55617  -0.180724   0.0440039  -0.228159  
H -0.198951 -0.32302     1.11741   0.132662  -0.0958176  -0.0713298 
H  0.346989  0.613997   -1.73397  -0.0793142 -0.0846525   0.0586674 
H -2.26675  -0.551458    0.769155 -0.212402   0.0533508  -0.123709  
H -4.72159  -0.252437    0.343726  0.250155   0.0532244  -0.159714  
H -3.84628   1.79487    -3.31264   0.128146  -0.0222082   0.296228  
H -1.41059   1.50692    -2.86723  -0.0369507  0.0740634  -0.116203  
H  1.63922  -0.921876    2.43883  -0.476977  -0.133532    0.257552  
H  3.95712  -1.16254     2.8803   -0.0204345  0.0781604  -0.0289135 
36
Energy=-231.326699742 Properties=species:S:1:pos:R:3:forces:R:3
C  2.09758   2.45431   -5.16613    0.58729   -0.46331     0.139727 
N  2.73751   2.60086   -3.86884   -0.17407    0.210196   -1.52113  
C  3.23359   3.92149   -3.57734   -0.0825861 -0.14345     0.82645  
C  2.48018   1.6806    -2.90414    0.0212908 -0.212081    0.575751 
C  2.48239   0.299925  -3.16411    0.196535   0.143149    0.54359  
C  2.22788  -0.625694  -2.17857   -0.515331  -0.502658    0.585488 
C  1.95948  -0.248012  -0.86256   -3.70423    2.4512      2.78379  
C  0.918109 -0.714221   0.317105   3.62336   -2.93007    -1.84889  
C  0.590448 -0.381043   1.57645    1.48074    1.28485    -1.16349  
C  0.279421 -1.22176    2.70904   -1.27552   -1.62947     0.203014 
C  1.04776  -2.31993    3.15122   -0.265646   0.469712   -0.395538 
C  0.571691 -3.17222    4.13739   -0.127011   0.0151121   0.307167 
C -0.682756 -2.95583    4.70562    0.0148865  0.986061   -0.562537 
N -1.18269  -3.80493    5.7496     0.283643  -0.479546    0.878137 
O -0.888257 -3.51562    6.89709   -0.0906988  0.155725   -0.532603 
O -1.82399  -4.78392    5.44491   -0.110013   0.0860775  -0.271677 
C -1.45908  -1.85439    4.29781    0.100872  -0.825716    0.344353 
C -0.981371 -1.03627    3.30373    0.325473   0.280237    0.0111139
C  1.96761   1.13097   -0.610961   0.7029     1.0381     -1.24277  
C  2.2244    2.07192   -1.59031    0.357595  -0.237606    0.643045 
H  1.34046   3.21434   -5.28971   -0.295959   0.343823   -0.132443 
H  1.61186   1.47996   -5.20503    0.0492107  0.0844367  -0.149412 
H  2.83149   2.53473   -5.98255   -0.168675  -0.0284821   0.173215 
H  3.02311   4.63623   -4.36499   -0.0904141 -0.135895   -0.0431182
H  2.80479   4.25323   -2.63236   -0.17079    0.515328   -0.167505 
H  4.30224   3.88185   -3.38839    0.386688  -0.0191632  -0.241271 
H  2.71161  -0.0828018 -4.13295    0.116169   0.0025313  -0.458461 
H  2.24265  -1.6586    -2.46424   -0.109845  -0.42735     0.0218596
H  0.928065 -1.7682     0.0530566 -0.910116  -0.575956    0.606853 
H  0.653506  0.6592     1.88028   -0.0406855  0.224464   -0.0572952
H  2.01914  -2.4877     2.70115   -0.138257  -0.044857    0.0686022
H  1.15761  -4.01779    4.49371   -0.0545439  0.247984   -0.20889  
H -2.44991  -1.72481    4.72768    0.275446   0.0924897  -0.101532 
H -1.57293  -0.202208   2.9595    -0.135138   0.00138547  0.0225195
H  1.72054   1.50542    0.356935  -0.019225   0.0837374   0.333589 
H  2.20082   3.11593   -1.3167    -0.0433457 -0.0609856   0.0303061
36
Energy=-231.704595675 Properties=species:S:1:pos:R:3:forces:R:3
C  6.42545   1.9647     1.46975  -0.271457   -0.521251    0.398175  
N  5.12961   2.10797    2.11333   1.04409     0.254611    0.202463  
C  4.91014   3.33905    2.83     -0.549708    0.211756   -0.933391  
C  4.11045   1.30417    1.71465  -0.589878   -0.354644    0.0599695 
C  4.27775  -0.0761808  1.51347  -0.452291    0.193347    0.217927  
C  3.23739  -0.884257   1.11661  -0.596667   -0.36147    -0.4875    
C  1.95444  -0.381756   0.897329 -2.07019     3.01216    -3.61804   
C  0.843915 -0.68475   -0.265821  1.06809    -2.92535     3.23304   
C -0.259669 -0.196665  -0.855896  2.32142     1.19895     0.566532  
C -1.31254  -0.917812  -1.53217  -0.973764   -1.35656    -0.563163  
C -1.28563  -1.55154   -2.79294   0.165874    0.289882    0.558292  
C -2.38699  -2.25355   -3.2617   -0.0714332   0.0748379  -0.0722193 
C -3.54455  -2.33926   -2.48964   0.220862    0.281522    0.576755  
N -4.68324  -3.08032   -2.95371   0.0130832  -0.43479     0.446996  
O -5.46459  -3.4994    -2.11645   0.145167    0.320395   -0.0860991 
O -4.78106  -3.3037    -4.13821   0.0872784   0.114475   -0.347958  
C -3.58875  -1.73479   -1.21888  -0.357657   -0.0789002  -0.675686  
C -2.49764  -1.02428   -0.782602  0.148992    0.0794911  -0.00117536
C  1.79518   0.994834   1.10854   1.09776     0.692032    0.724016  
C  2.83035   1.81812    1.50988  -0.672928   -0.267325    0.284789  
H  6.87867   2.93679    1.34417   0.175592    0.251875    0.0344566 
H  6.27796   1.52742    0.482919  0.119526   -0.123853   -0.00945031
H  7.09613   1.32359    2.06204  -0.0378204   0.147276   -0.158967  
H  5.39287   3.38663    3.79967   0.210946   -0.21306     0.0618563 
H  5.2415    4.15978    2.19478   0.31192     0.379275    0.136836  
H  3.84155   3.49845    2.93951   0.0151357  -0.0875055   0.465841  
H  5.21473  -0.554076   1.69061   0.484866    0.00888118  0.0756603 
H  3.4533   -1.92511    0.97978  -0.0514568  -0.397175   -0.191951  
H  0.91942  -1.76051   -0.132684 -0.575709   -0.641561   -1.20472   
H -0.389351  0.878918  -0.924476 -0.0915427   0.184868    0.2009    
H -0.385853 -1.4758    -3.39207  -0.121624   -0.0910044   0.0519297 
H -2.37656  -2.7542    -4.22839   0.065063    0.186244    0.228703  
H -4.51384  -1.78275   -0.648588  0.300507   -0.0720493  -0.074006  
H -2.52185  -0.532245   0.177304 -0.0837385  -0.0177176   0.0876143 
H  0.858921  1.46713    0.912529 -0.420896    0.0733696  -0.0880855 
H  2.62738   2.87041    1.63975  -0.00740677 -0.0110321  -0.100346  
36
Energy=-231.83651954 Properties=species:S:1:pos:R:3:forces:R:3
C  6.55928   -1.06652    2.17723   -0.163481   0.660231    0.000129325
N  5.98385   -0.280748   1.09769    0.991978   0.0391581   0.723491   
C  6.83108   -0.0576093 -0.0455834 -0.106135   0.32733     0.24348    
C  4.63276   -0.176251   1.01182   -0.796158   0.0890496  -0.118685   
C  3.82778    0.0900017  2.13207   -0.0824742  0.044032   -0.632107   
C  2.46001    0.201627   2.03429   -1.22972   -0.202091   -0.32271    
C  1.79322    0.0637139  0.816533  -0.778747  -1.58761    -3.61741    
C  0.43795   -0.329568   0.0756096 -0.88942    2.19069     4.02716    
C -0.276314   0.46935   -0.734248   1.83341   -0.337803   -0.616085   
C -1.67659    0.429255  -1.10713   -1.73072   -0.740543    0.184701   
C -2.32109   -0.0948359 -2.24809    0.653855   0.300115    0.545324   
C -3.70334   -0.0599987 -2.36523   -0.294052   0.100136    0.105388   
C -4.47911    0.500992  -1.3519     0.986793   0.042498    0.599301   
N -5.91211    0.518235  -1.43527   -0.831746  -0.631597   -0.30157    
O -6.50477   -0.50004   -1.12061    0.441562   0.321972    0.0138935  
O -6.45738    1.51311   -1.8541     0.233268   0.217779    0.0966508  
C -3.8617     1.01023   -0.193598  -0.725779   0.183071   -0.754488   
C -2.49142    0.988612  -0.106705   0.139574  -0.165247   -0.059988   
C  2.60525   -0.19351   -0.296758   1.85035    0.205126    0.310676   
C  3.98041   -0.305358  -0.213938  -0.186664   0.208971   -0.229441   
H  6.83962   -2.04331    1.81195    0.248319  -0.458899   -0.125348   
H  5.80399   -1.19611    2.95153    0.197423  -0.00493429 -0.0031344  
H  7.44399   -0.568818   2.60294   -0.231111  -0.0993289  -0.118933   
H  6.87328   -0.916168  -0.706372   0.118501  -0.227892   -0.285817   
H  6.50107    0.828401  -0.586864  -0.291308  -0.122481   -0.136217   
H  7.82952    0.194416   0.29921    0.222586  -0.241167    0.169457   
H  4.25313    0.245066   3.09784    0.297624   0.0321257   0.337864   
H  1.92103    0.399327   2.93935   -0.342834   0.0589902   0.250724   
H -0.0998305 -1.0413     0.69603   -0.109817  -0.331286   -0.364001   
H  0.236411   1.24061   -1.30053    0.292568   0.228906    0.199529   
H -1.71291   -0.523334  -3.036     -0.153714  -0.00753224  0.0663653  
H -4.21365   -0.468436  -3.23587    0.276314   0.0876041   0.163083   
H -4.48258    1.47629    0.568387   0.226149  -0.197446   -0.0973503  
H -1.99856    1.39763    0.761564  -0.0655791  0.00617826  0.0942256  
H  2.16989   -0.364082  -1.25564   -0.0898624  0.0217316  -0.406688   
H  4.53279   -0.515856  -1.11723    0.08905   -0.00983311  0.0585365  
36
Energy=-232.458331323 Properties=species:S:1:pos:R:3:forces:R:3
C  6.9364   -0.173622   1.07415    0.14632    0.257615   -0.704024   
N  6.11084  -0.0443623 -0.115767   0.456539   0.462713    0.348275   
C  6.71452  -0.361222  -1.38564    0.555671  -0.548752    0.646691   
C  4.76092  -0.0369808  0.0305191 -0.859544   0.06271     0.0160987  
C  4.11669   0.732019   1.01411   -0.119406  -0.369104   -0.430341   
C  2.74765   0.739087   1.15013   -1.12491   -0.142746   -0.152425   
C  1.91894  -0.0113256  0.315454   0.107769  -1.90091    -1.80542    
C  0.4886   -0.420267   0.0958495 -1.2103     2.17614     2.27025    
C -0.431078  0.515471  -0.192075   0.544601   1.91525     0.365458   
C -1.88221   0.612266  -0.0957027 -1.09333   -2.10551    -0.000765729
C -2.70814   1.4626     0.670201   0.778432  -0.183145   -0.375061   
C -4.07411   1.23629    0.762247  -0.107965   0.0494153  -0.279524   
C -4.65226   0.155662   0.097908   0.72532   -0.140787   -0.549458   
N -6.06839  -0.0741995  0.145834  -0.525197   0.551033    0.288621   
O -6.80118   0.860537  -0.1306     0.399372  -0.12481     0.0536615  
O -6.4659   -1.16122    0.496388   0.194284  -0.329688   -0.152144   
C -3.85349  -0.694159  -0.690732  -0.693953  -0.0154038   0.572161   
C -2.5003   -0.468204  -0.750078  -0.335748   0.0272732  -0.0412791  
C  2.57005  -0.76882   -0.668026   1.51204    0.11133     0.156729   
C  3.94398  -0.783378  -0.818137  -0.387506  -0.00192513 -0.195756   
H  6.32438  -0.0810645  1.95904   -0.126722  -0.10046     0.103673   
H  7.65971   0.641009   1.07335    0.305548  -0.0199092   0.1223     
H  7.4658   -1.13844    1.09638   -0.10111    0.162808   -0.0625128  
H  6.09108  -0.142108  -2.24521   -0.0875094  0.191627    0.220197   
H  7.67389   0.148677  -1.46641   -0.0500613  0.383813   -0.0565461  
H  6.97114  -1.41634   -1.37297    0.0216113 -0.596627   -0.405037   
H  4.66686   1.36359    1.67449    0.37808    0.158211    0.238919   
H  2.33842   1.34861    1.93099   -0.321514   0.170712    0.216594   
H  0.144575 -1.36748    0.502213   0.333135  -0.0422668  -0.224192   
H -0.101012  1.49554   -0.522097   0.754563   0.176684    0.204886   
H -2.25253   2.29697    1.19035   -0.114867  -0.0985665   0.0108765  
H -4.72384   1.88933    1.34245    0.294463  -0.118109   -0.110655   
H -4.3185   -1.55232   -1.171      0.130082   0.254905    0.020945   
H -1.86788  -1.12383   -1.32826   -0.0918655 -0.0805441  -0.0468754  
H  2.01312  -1.41063   -1.313     -0.353712  -0.204729   -0.305573   
H  4.36822  -1.40267   -1.59394    0.0673878  0.01175     0.0412558  
36
Energy=-231.782626126 Properties=species:S:1:pos:R:3:forces:R:3
C  6.6812    0.6336     -1.1594     0.228368   -0.463118    0.298698 
N  6.1154    0.175689    0.0992749  1.15508    -0.0751258  -0.346381 
C  6.85544   0.472065    1.30026   -0.00823645  0.976306   -0.371636 
C  4.79511  -0.138046    0.145329  -0.692679   -0.311391    0.0996447
C  4.17475  -0.921079   -0.842527  -0.0426288  -0.116132    0.497579 
C  2.83778  -1.24027    -0.783689  -0.210196   -0.0311644   0.0544372
C  2.02166  -0.810947    0.263299  -0.932023    4.0853     -0.994483 
C  0.509795 -0.458385    0.010889   0.178125   -2.76886     1.32625  
C -0.446269  0.464121   -0.187192   2.15877     1.41601    -1.14877  
C -1.89486   0.395987   -0.316223  -0.878883   -1.60272     0.929901 
C -2.81429   0.933863   -1.24207    0.915781   -0.0171176   0.376635 
C -4.17571   0.69783    -1.11405   -0.0798945  -0.181658    0.0656148
C -4.65716  -0.0759387  -0.059136   0.882281   -0.326647    0.210729 
N -6.05698  -0.36591     0.0713801 -0.622571    0.0427674  -0.623634 
O -6.60483  -0.929065   -0.861283   0.373765    0.171678    0.162584 
O -6.63237  -0.00303026  1.07126    0.220472   -0.0547356   0.330378 
C -3.75858  -0.642405    0.864897  -0.832875    0.512833    0.0128213
C -2.41736  -0.377686    0.735484  -0.371057   -0.205736   -0.0829142
C  2.65111  -0.0373476   1.24834    0.400685    0.0293631  -0.221384 
C  3.99357   0.288621    1.20373   -0.317243   -0.543991    0.401758 
H  5.97393   1.26606    -1.67508   -0.20256     0.301293   -0.200726 
H  6.8757   -0.238683   -1.78237    0.246272    0.0097864  -0.257096 
H  7.61752   1.18951    -0.998448  -0.410574   -0.270631   -0.0382401
H  6.80305  -0.293658    2.06607   -0.144084   -0.201506   -0.13849  
H  7.8912    0.677723    1.03229    0.0716348  -0.403667    0.0489262
H  6.48707   1.41513     1.69298   -0.0563421   0.331252    0.616518 
H  4.72738  -1.32252    -1.66175    0.396029    0.00226313 -0.305756 
H  2.44327  -1.83647    -1.5822    -0.334679   -0.0880743  -0.248999 
H  0.20126  -1.46549     0.277789  -1.46337    -0.383454   -0.53687  
H -0.155679  1.4931     -0.374705   0.588607    0.20443    -0.176048 
H -2.43535   1.5405     -2.05613   -0.123011   -0.064486    0.0376527
H -4.89485   1.09945    -1.82594    0.312984   -0.0397556   0.128828 
H -4.1579   -1.21237     1.70097    0.148797    0.0544262  -0.240666 
H -1.71565  -0.781463    1.44869   -0.109141   -0.0762355   0.062178 
H  2.08711   0.374109    2.05499   -0.452474    0.156725    0.29282  
H  4.3995    0.89843     1.99665    0.00687418 -0.0682239  -0.0218605
36
Energy=-232.869365302 Properties=species:S:1:pos:R:3:forces:R:3
C  5.8673    2.88179   -1.23839    0.414813  -0.377715    0.385864 
N  5.39487   2.58883    0.105135   0.979203   0.639873   -0.374101 
C  5.89841   3.43599    1.15698   -0.904801   0.610264   -0.264505 
C  4.27126   1.84082    0.252496  -0.524886  -0.452194    0.2752   
C  4.05358   0.661148  -0.478831  -0.061004   0.0981882   0.24379  
C  2.91527  -0.0945191 -0.317458   0.369155   0.367296   -0.0602615
C  1.91406   0.262547   0.586222   0.158948   0.480371   -1.82922  
C  0.617036 -0.387505   0.469229  -0.954821  -0.405166    1.49903  
C -0.11119  -0.95017   -0.509244   1.32285    1.54612    -0.656091 
C -1.41344  -1.58375   -0.498481  -1.28666   -0.863065    1.45821  
C -2.65593  -0.962884  -0.248302   0.724426  -0.150798   -0.0944974
C -3.80609  -1.71745   -0.0657463 -0.124415  -0.232229   -0.131515 
C -3.74833  -3.1091    -0.123346   0.934397   0.380599   -0.325831 
N -4.94562  -3.88665    0.0271564 -0.435862  -0.73982     0.622014 
O -5.28968  -4.21271    1.15074    0.301697   0.39782    -0.369177 
O -5.52549  -4.22312   -0.979352   0.0599899  0.161041   -0.21549  
C -2.52517  -3.75167   -0.393795  -0.944647  -0.00508096  0.342438 
C -1.39361  -2.98905   -0.547687   0.128696   0.333448   -0.249906 
C  2.14378   1.43634    1.31726    0.0169842 -0.239081   -0.0990449
C  3.2836    2.20372    1.16768   -0.489516  -0.607887    0.171764 
H  5.02984   2.9697    -1.91448   -0.288473   0.0866496  -0.25409  
H  6.48689   2.04929   -1.56983    0.276113   0.0589026  -0.282151 
H  6.45446   3.81254   -1.26246   -0.221923  -0.411391    0.0761126
H  6.79666   3.07002    1.64151    0.170418  -0.223229   -0.102385 
H  6.06391   4.42847    0.739263   0.374934   0.161536    0.0623237
H  5.11318   3.58159    1.89285    0.29199   -0.120238    0.367371 
H  4.78      0.291892  -1.16705    0.440302   0.102437   -0.313939 
H  2.82601  -0.976383  -0.920005  -0.20633   -0.284775   -0.0857731
H  0.224319 -0.419334   1.48187   -0.705584  -0.2059      0.068478 
H  0.225298 -0.857443  -1.53714    0.501487  -0.0715403  -0.0905256
H -2.69393   0.118908  -0.197485  -0.053892  -0.145452    0.0418683
H -4.77227  -1.25107    0.119315   0.329532   0.0149423  -0.0256604
H -2.49518  -4.83906   -0.398254   0.065146   0.284623   -0.109459 
H -0.442314 -3.4644    -0.729819   0.0159668 -0.123534    0.036406 
H  1.4043    1.80722    1.99083   -0.49465    0.0119637   0.327059 
H  3.37919   3.10048    1.76102   -0.179586  -0.0769831  -0.0443064
36
Energy=-232.10500128 Properties=species:S:1:pos:R:3:forces:R:3
C -3.83249    -2.61907    -1.3746     0.365901    -0.232057   -0.508313  
N -2.89452    -1.72793    -2.038     -0.880771    -0.514986   -0.411149  
C -3.39525    -0.960563   -3.14986   -0.513955    -0.38591    -0.0433182 
C -1.77969    -1.33605    -1.36918    0.73123      0.16741     0.358105  
C -0.980673   -2.23904    -0.648051  -0.0497575    0.592836   -0.164416  
C  0.151545   -1.83417     0.020527   0.955391     0.67466     0.498296  
C  0.576048   -0.505135    0.0160197 -0.806896     2.8531     -0.595273  
C  1.5456      0.503882    0.626736   1.96541     -3.10137     1.27118   
C  2.8349      0.518748    0.250163  -0.437524    -1.57556    -0.501778  
C  4.05637     0.926293    0.919461   0.394721     1.90249     1.44519   
C  4.81874     0.199788    1.85906   -0.562379     0.12197    -0.553185  
C  5.84251     0.809141    2.57049    0.0750318    0.104251   -0.0320827 
C  6.13093     2.15791     2.36807   -0.40497     -0.13496    -0.674328  
N  7.21875     2.77916     3.06894   -0.0762601    0.294313    0.704729  
O  7.26127     2.67528     4.28325   -0.120988    -0.325167   -0.407277  
O  8.01604     3.41483     2.41874    0.0346021    0.0817345  -0.307916  
C  5.39981     2.89892     1.42015    0.598045    -0.0166745   0.643188  
C  4.37486     2.2847      0.743471   0.142289    -0.134898   -0.0729878 
C -0.222725    0.386893   -0.712828  -1.35953     -0.805285   -0.706114  
C -1.3609     -0.00607731 -1.39148    0.424037     0.207262    0.0540567 
H -4.23448    -2.14302    -0.492596  -0.322033     0.170941    0.412303  
H -3.29371    -3.51337    -1.06357   -0.209208    -0.138439   -0.0298149 
H -4.65846    -2.89949    -2.04599    0.437591     0.071629    0.224968  
H -3.18477     0.0999324  -3.06864   -0.131529    -0.0207481  -0.162787  
H -3.00655    -1.35915    -4.08632    0.40107      0.108742   -0.167131  
H -4.46724    -1.12208    -3.21337   -0.232459     0.308461    0.0753258 
H -1.2082     -3.28066    -0.61752   -0.243994    -0.361913   -0.00178512
H  0.699608   -2.58681     0.551447   0.318907    -0.145448    0.239569  
H  1.29501     0.896393    1.60849   -0.217135     0.0936331  -0.23059   
H  3.1146      0.0577687  -0.691997  -0.351738    -0.343107   -0.217441  
H  4.58571    -0.846553    2.0177     0.0611982    0.129656    0.0401905 
H  6.44384     0.258317    3.29177   -0.258644     0.0546061  -0.191881  
H  5.61677     3.95853     1.30405   -0.0138881   -0.289352   -0.0823759 
H  3.7863      2.84275     0.0319345 -0.000902267  0.127002    0.0273245 
H  0.00283795  1.42952    -0.723785   0.200149     0.4554     -0.0284249 
H -1.92743     0.745448   -1.92028    0.0889948    0.00578337  0.0959438 
36
Energy=-231.637238138 Properties=species:S:1:pos:R:3:forces:R:3
C  0.407308  -5.52334  -1.32214     0.0742726 -0.171258   0.496207 
N  0.701397  -4.86187  -0.0611236  -0.16589   -0.882159  -0.674709 
C  1.5492    -5.59142   0.846366   -0.04725    0.484122   0.333001 
C  0.54941   -3.51443   0.00983084 -0.0184577  0.652389   0.172418 
C -0.582259  -2.85866  -0.503123    0.253486   0.261736   0.506455 
C -0.731212  -1.49347  -0.420045    0.109281   0.84721   -0.161871 
C  0.229111  -0.681455  0.184086    4.82568    1.56529   -0.954379 
C  0.880588   0.775119 -0.192423   -4.36979   -0.409347   1.43723  
C  1.89122    1.5964    0.136858    0.598979  -2.42331   -0.639344 
C  2.02184    3.03671   0.0272965  -0.97163    1.45176   -0.206206 
C  2.69727    3.84657  -0.910674   -0.135622  -0.622713   0.379533 
C  2.639      5.23066  -0.83039     0.0781011 -0.0500783  0.0317594
C  1.91059    5.84403   0.187723   -0.464776  -0.521563   0.0880457
N  1.80289    7.27391   0.252814    0.579121   0.0734784 -0.178096 
O  2.4883     7.93646  -0.507695   -0.155167  -0.263147   0.0204919
O  1.06766    7.75088   1.08615    -0.286817   0.0472053  0.199929 
C  1.20961    5.05851   1.12247     0.521479   0.592018  -0.0270268
C  1.299      3.69063   1.04097    -0.0811133  0.0832896 -0.0734957
C  1.35062   -1.34536   0.70025    -0.135342  -1.58704    0.159772 
C  1.51226   -2.71608   0.626496   -0.0966086  0.569174   0.526199 
H -0.535125  -5.16673  -1.71047    -0.145962   0.061902  -0.185592 
H  0.314313  -6.59159  -1.12981     0.0298002 -0.0303782 -0.107341 
H  1.19813   -5.3491   -2.06771    -0.0944257 -0.047678   0.120575 
H  2.32131   -6.15362   0.333212    0.184505  -0.0358655 -0.0787235
H  1.9896    -4.89935   1.56331     0.175428  -0.17472   -0.115891 
H  0.945586  -6.25945   1.45355    -0.232412  -0.438884  -0.0800437
H -1.38373   -3.4015   -0.951064   -0.237322  -0.33046   -0.168277 
H -1.62205   -1.07359  -0.842931   -0.242816   0.312616  -0.195751 
H -0.0787939  1.21963  -0.442791    0.271115   1.1388    -0.819776 
H  2.83232    1.16838   0.467826    0.153407  -0.26883    0.133377 
H  3.26784    3.36465  -1.69585    -0.0846699  0.124249   0.0276485
H  3.14808    5.867    -1.5523     -0.102468  -0.245751   0.160621 
H  0.677537   5.55656   1.93004     0.0344264 -0.150925  -0.271918 
H  0.790026   3.0719    1.76362    -0.0872802  0.0533382  0.0598809
H  2.15505   -0.792907  1.13125     0.231911   0.27759    0.180571 
H  2.41109   -3.14904   1.03883     0.0348245  0.0579314 -0.0952691
36
Energy=-231.642634288 Properties=species:S:1:pos:R:3:forces:R:3
C  3.65433   -4.6321     2.44565   -0.0444688   0.315559    -0.0347977
N  3.84725   -3.20107    2.61607   -0.221242   -1.2181       0.55212  
C  5.18716   -2.78258    2.94106   -0.192414    0.647572    -0.834129 
C  2.91578   -2.36027    2.09727   -0.227891    0.594208    -0.123315 
C  1.53682   -2.58046    2.25166    0.165946    0.535835    -0.0395845
C  0.600161  -1.71897    1.72886   -0.555917    0.427196    -0.676834 
C  0.96464   -0.573305   1.02092    2.26153     1.66699     -4.32716  
C  0.457106   0.215932  -0.325417  -2.84775    -0.410797     3.89703  
C  0.77178    1.31578   -1.02942    1.95599    -1.28551      0.0866016
C -0.0189382  2.18322   -1.88548   -1.70369     0.12505     -0.164694 
C  0.0158991  2.44139   -3.27256    0.306978   -0.233028     0.639766 
C -0.89148    3.31242   -3.85868    0.129943    0.0538354    0.0381225
C -1.85389    3.95187   -3.07879    0.0587167  -0.278727     0.586983 
N -2.81115    4.83867   -3.67745   -0.460218   -0.350831     0.234018 
O -3.80949    5.11303   -3.03311    0.319225    0.0180882    0.0404838
O -2.61276    5.22021   -4.80775    0.2529      0.118006    -0.298367 
C -1.92383    3.694     -1.69648    0.0176775   0.593168    -0.502568 
C -1.00217    2.84764   -1.13085   -0.266666   -0.00448923  -0.0932879
C  2.34243   -0.357552   0.879124   1.04363    -0.947374     1.05673  
C  3.29452   -1.21272    1.40129   -0.0667307   0.67487      0.152868 
H  3.61962   -5.10817    3.41431   -0.0794242  -0.338321     0.376245 
H  4.50828   -5.03178    1.89993    0.00674601 -0.167264    -0.176054 
H  2.72688   -4.85523    1.89639    0.428308    0.187645     0.193478 
H  5.72574   -3.48976    3.56185   -0.251533   -0.149654    -0.0186273
H  5.7211    -2.60533    2.00811    0.622238   -0.252306    -0.174846 
H  5.16021   -1.81041    3.42422   -0.142559    0.0462504    0.370419 
H  1.16556   -3.41157    2.80764    0.025838   -0.406068     0.249226 
H -0.430856  -1.96536    1.88701   -0.433831   -0.000175837 -0.0763357
H -0.593884  -0.0360205 -0.213029  -0.520539    0.0996935   -1.16117  
H  1.81004    1.62791   -1.08419    0.332266   -0.0388545    0.16193  
H  0.770544   1.94716   -3.87302   -0.146515    0.0453036   -0.0177223
H -0.881192   3.51379   -4.92853    0.0793366  -0.102058     0.283785 
H -2.6586     4.23099   -1.1006     0.127838   -0.229837    -0.157277 
H -1.02332    2.6576    -0.0689972 -0.0992461   0.0441169    0.0412713
H  2.70451    0.466888   0.307048   0.0985488   0.299712    -0.119017 
H  4.33618   -0.980828   1.23832    0.0269729  -0.0796954    0.0347102
36
Energy=-233.577151308 Properties=species:S:1:pos:R:3:forces:R:3
C -5.24623   3.95266    0.621599   1.12603     0.238183    0.276246  
N -5.26524   2.76931   -0.18494   -1.41001     0.827619   -0.465537  
C -6.52823   2.39915   -0.802834   0.241101   -0.0962071   0.179043  
C -4.22946   1.87665   -0.17848    0.478042   -1.42383     0.56392   
C -2.95999   2.22322   -0.659182  -0.761747    0.0467584  -0.142053  
C -1.93188   1.34004   -0.583302   1.20451    -0.293971   -0.0574232 
C -2.03803   0.0713127  0.0202683  0.129185    0.416029   -0.430444  
C -0.928491 -0.8258     0.114626   0.633904   -0.790437    0.230381  
C  0.371807 -0.557005  -0.163656  -0.0160114  -0.00797994  0.206887  
C  1.51403  -1.42654   -0.0321689  0.731076   -0.426284   -0.268297  
C  1.42766  -2.82568    0.195194  -0.161851    0.99343     0.0839049 
C  2.5427   -3.60204    0.342599   0.26569     0.304355   -0.392696  
C  3.8078   -3.02805    0.204854  -0.179513    0.565277    0.267175  
N  4.95745  -3.82172    0.435043   0.415584    0.300793   -0.399197  
O  4.75976  -4.96265    0.804224   0.457134   -0.207573    0.094191  
O  6.05702  -3.31303    0.23003   -0.565311   -0.494586    0.245453  
C  3.94516  -1.66348   -0.073662  -0.551588   -0.230811   -0.144122  
C  2.8243   -0.879778  -0.22071   -0.923397   -0.808191    0.165278  
C -3.30425  -0.30323    0.467363  -0.441179    0.315165   -0.00455351
C -4.37436   0.557845   0.346099   0.552678    0.960177   -0.153783  
H -5.77831   3.8126     1.56842   -0.115658   -0.0700957   0.0348329 
H -5.61683   4.86307    0.15664   -0.304055   -0.163037   -0.424577  
H -4.19375   4.1603     0.85778   -0.148367   -0.0263084   0.147022  
H -6.60182   1.33117   -0.73636   -0.359003   -0.653336   -0.0202292 
H -7.4209    2.84709   -0.350669   0.455043    0.0443209   0.11854   
H -6.51608   2.64331   -1.86674   -0.0151798   0.241973   -0.112465  
H -2.83766   3.12955   -1.22164    0.0338915   0.382233    0.194772  
H -0.975279  1.65659   -1.01028   -0.31382    -0.260324    0.164798  
H -1.16689  -1.83461    0.481769   0.00818485  0.456469   -0.168625  
H  0.664779  0.437595  -0.457643  -0.160238    0.213264   -0.0958159 
H  0.458638 -3.27352    0.279724  -0.247127   -0.130246    0.0114003 
H  2.46869  -4.65936    0.469115  -0.0310889  -0.38131     0.211617  
H  4.91956  -1.25211   -0.218841   0.393007    0.106602    0.0250251 
H  2.92361   0.144923  -0.513152   0.0224677   0.332024    0.0792592 
H -3.47277  -1.24693    0.962394   0.139615   -0.123264   -0.0662909 
H -5.30316   0.274766   0.781758  -0.582003   -0.156883    0.0463643 
36
Energy=-232.963783866 Properties=species:S:1:pos:R:3:forces:R:3
C -5.33253    4.13511    0.257293   0.535579  -0.13963      0.710482 
N -5.04078    3.03344   -0.610283  -0.844025   0.283361    -1.21498  
C -6.01469    2.64997   -1.62054   -0.0497025 -0.185308     0.768662 
C -3.97641    2.20473   -0.386471   0.904987  -1.56665      0.554022 
C -2.65705    2.67057   -0.45724   -1.03729   -0.0404972   -0.424425 
C -1.61999    1.84359   -0.168474   1.62125   -0.939836     0.396647 
C -1.78256    0.514778   0.270918  -1.22149    0.761231    -0.559772 
C -0.74865   -0.403726   0.655284   2.3464    -0.785386     0.0267263
C  0.0649318 -1.06479   -0.205851  -0.478942   0.655628     0.422536 
C  1.21534   -1.87975    0.0949343  0.913591  -1.1371       0.0874067
C  1.52615   -2.37205    1.39022   -0.464077   0.790548    -0.984624 
C  2.64924   -3.11324    1.62915    0.34548   -0.358519    -0.616667 
C  3.48926   -3.45693    0.568415  -0.682623   0.99813     -0.144524 
N  4.68484   -4.16457    0.841439   1.2196    -0.183383     0.189248 
O  4.72022   -5.32661    0.487198   0.244608   0.19762      0.123781 
O  5.59918   -3.55151    1.38734   -0.894276  -0.660156    -0.394001 
C  3.19711   -3.04198   -0.735787  -0.199811  -0.266645     0.659618 
C  2.0682    -2.29442   -0.978384  -0.785062   0.262209     1.27688  
C -3.0872     0.0248637  0.308133  -0.31741    0.480007    -0.0251703
C -4.1501     0.832271  -0.0377477  0.33711    1.29809      0.0753446
H -6.35896    4.08488    0.635626  -0.0284153 -0.054686    -0.0758983
H -5.16577    5.13464   -0.137037  -0.034402   0.130871    -0.548943 
H -4.65514    4.05063    1.11787   -0.17612   -0.00810267  -0.0338049
H -6.95492    3.00354   -1.24457   -0.816355   0.244429    -0.118306 
H -5.86043    3.05067   -2.62932    0.336117   0.121034     0.220239 
H -6.09575    1.56329   -1.68537    0.195068   0.0277356   -0.121112 
H -2.46012    3.63616   -0.883404  -0.0376878  0.347395     0.255891 
H -0.612516   2.25639   -0.278982  -0.194041  -0.335496     0.136376 
H -0.523354  -0.490367   1.72816   -0.304796  -0.00311044  -0.374783 
H -0.0720391 -0.952931  -1.26897   -0.304373   0.199089    -0.162434 
H  0.872412  -2.12881    2.20273   -0.175512   0.0386946    0.214975 
H  2.8516    -3.51601    2.59675    0.127614   0.000894956  0.43847  
H  3.82769   -3.35175   -1.53964    0.28115   -0.0797185   -0.293099 
H  1.79889   -2.04443   -1.98356    0.0139093  0.213895    -0.255454 
H -3.30661   -0.973389   0.653645   0.185257  -0.114534    -0.0587512
H -5.13613    0.453367   0.0917475 -0.561316  -0.192105    -0.150551 
36
Energy=-232.866932853 Properties=species:S:1:pos:R:3:forces:R:3
C  3.68888   3.04655  -0.802019  -0.148499   -0.80367    -0.465613  
N  2.40775   3.37683  -0.25353    0.110282    0.883848    0.611247  
C  2.29243   4.51201   0.64888    0.824618   -0.245215    0.00988116
C  1.346     2.51913  -0.33578   -1.00348    -1.2719      0.662664  
C  0.77102   2.18031  -1.56758    0.260389    0.714911    0.577325  
C -0.240969  1.27756  -1.62834   -1.18643    -1.15965    -0.484676  
C -0.73587   0.585686 -0.505121   0.469686   -0.0498061   0.542233  
C -1.6705   -0.51052  -0.543954  -1.62855    -0.5825     -0.584091  
C -2.29561  -1.15232   0.474765   1.43668     0.78685    -0.25922   
C -3.33078  -2.16184   0.481788  -2.04222    -0.942525   -0.640278  
C -3.15847  -3.56613   0.359258   0.434675    1.72137    -0.0663413 
C -4.22352  -4.41757   0.26715   -0.898954    0.247915    0.373869  
C -5.52192  -3.91288   0.358663   0.93706     0.791816   -0.366079  
N -6.6151   -4.79691   0.190922  -0.987925   -0.580378   -0.609727  
O -7.24103  -5.0818    1.19299   -0.0421414  -0.0736385  -0.335415  
O -6.86439  -5.18696  -0.947314   0.27537     0.242309    1.13249   
C -5.7434   -2.54232   0.534645   0.323574   -0.721653    0.228056  
C -4.67298  -1.68323   0.625867   1.30361    -0.813411   -0.0899473 
C -0.201118  0.940983  0.73233    0.608126    0.593146    0.0239101 
C  0.787265  1.89835   0.820882   0.375786    0.0936376  -1.04887   
H  4.40017   2.74784  -0.0248225  0.0438026   0.033132    0.119183  
H  4.16354   3.8029   -1.4225    -0.20411     0.514055    0.101563  
H  3.53898   2.18468  -1.46632    0.070272    0.0513064   0.189978  
H  1.97482   5.34047   0.0462296 -0.398724    0.796493   -0.202935  
H  1.60951   4.4076    1.50017    0.128178   -0.353806   -0.385047  
H  3.28463   4.76599   1.02662    0.0179134  -0.0732401   0.191447  
H  1.02934   2.74436  -2.44388    0.357319   -0.0938039  -0.217001  
H -0.672717  1.08411  -2.61514    0.00118931 -0.124567    0.362827  
H -2.01541  -0.730222 -1.56478    0.136402   -0.208034    0.352978  
H -2.04176  -0.91711   1.49541    0.288556    0.313633    0.259004  
H -2.1636   -3.9593    0.31069    0.320642   -0.0651389  -0.0559732 
H -4.08489  -5.47491   0.219752   0.1197     -0.395351   -0.191008  
H -6.74186  -2.18129   0.646392  -0.394082    0.137077   -0.0225229 
H -4.83605  -0.647626  0.841091  -0.0138223   0.31568    -0.149174  
H -0.504586  0.447005  1.64223   -0.079434    0.00458435 -0.0670555 
H  1.23554   2.0762    1.76958    0.184552    0.316518    0.502313  
36
Energy=-233.053975466 Properties=species:S:1:pos:R:3:forces:R:3
C  2.21272   3.54587    2.94898  -0.867427   0.581721   0.939002  
N  2.01907   2.13059    3.0631    0.701397  -0.62509    0.587285  
C  2.88052   1.33873    3.92751   0.334832   0.408553  -0.784036  
C  1.20842   1.47286    2.17995  -0.333581  -1.17821   -1.59618   
C -0.174755  1.69347    2.15024   0.80195   -0.152387   0.555448  
C -0.94922   1.07602    1.22195  -1.16797   -0.515438  -0.86842   
C -0.435468  0.241665   0.209449  0.216066   0.333734   0.848595  
C -1.23195  -0.401698  -0.790243 -1.75143   -0.577491  -1.12037   
C -2.5511   -0.698017  -0.67838   1.17894    0.209514   0.706167  
C -3.4673   -1.33699   -1.59593  -1.06357   -0.193795  -1.95091   
C -3.61164  -2.73152   -1.82218   0.693526   1.32472    0.466385  
C -4.4351   -3.22213   -2.79635  -0.662758   0.462538  -0.00929997
C -5.20956  -2.34225   -3.5546    0.624818   0.511373   0.158739  
N -6.00055  -2.85252   -4.61222  -0.542331   0.381715  -0.294307  
O -6.08283  -4.0626    -4.68982  -0.238676   0.0368964 -0.410367  
O -6.55504  -2.04542   -5.35451   0.343413  -0.764943   0.407493  
C -5.14387  -0.96204   -3.33283   0.0761687 -0.479362   0.380476  
C -4.31447  -0.465843  -2.35404   0.519909  -1.11598    0.585486  
C  0.933444 -0.0189127  0.250182  0.251001   0.396627   0.229287  
C  1.72804   0.552933   1.22122  -0.684856   0.958132   0.418437  
H  1.77093   3.97907    2.04544   0.056459  -0.432176   0.0918396 
H  3.23786   3.89982    3.02755   0.342963  -0.431104  -0.198391  
H  1.69366   3.97883    3.81483  -0.066721   0.573092  -0.00593551
H  3.71219   1.97927    4.14759   0.619209   0.211768   0.470064  
H  2.44429   0.984345   4.86884  -0.353963   0.219969  -0.25397   
H  3.28449   0.481517   3.38562  -0.140961  -0.148057   0.0673228 
H -0.640849  2.23267    2.95323   0.012495   0.448949  -0.00917789
H -2.02669   1.25997    1.27512   0.326649  -0.126805  -0.200184  
H -0.745064 -0.625692  -1.7505   -0.0677968 -0.115808   0.546296  
H -3.08844  -0.431744   0.217079  0.137237   0.186371   0.476841  
H -3.0355   -3.41073   -1.22767   0.243931  -0.154896   0.176275  
H -4.57074  -4.27247   -2.92977   0.0891363 -0.401656  -0.163369  
H -5.77618  -0.309004  -3.89273  -0.203948   0.203771  -0.297717  
H -4.32197   0.580049  -2.12722   0.172884   0.30009   -0.0349497 
H  1.41555  -0.627966  -0.498587 -0.152434  -0.144606  -0.0716135 
H  2.78051   0.405506   1.16495   0.555436  -0.191741   0.157752  
36
Energy=-232.637470656 Properties=species:S:1:pos:R:3:forces:R:3
C  1.84302     3.43841    3.27706    0.38706    -0.737477   -0.726224 
N  0.42342     3.48729    3.09383    0.596876    1.67857     0.719659 
C -0.35066     4.27738    4.03761   -0.106922   -0.347842   -0.132964 
C -0.220363    2.64859    2.22675   -1.06115    -1.43399    -0.243809 
C -0.00167764  2.71455    0.844517  -0.199641    0.613849    0.898398 
C -0.604352    1.82911    0.0105145 -0.282688   -0.89937    -1.09992  
C -1.42019     0.77043    0.456429   1.3194      0.954847    0.363768 
C -1.93022    -0.19512   -0.471637  -1.20698    -1.80895    -1.49339  
C -1.31042    -1.19797   -1.14291    1.44475    -0.116247    0.78731  
C -1.73911    -2.27499   -2.01833   -2.8465      0.220417   -0.536268 
C -1.09733    -3.48477   -2.39418    0.0591959   1.81166     0.755793 
C -1.68168    -4.37443   -3.25139   -0.997372    0.00383781 -0.0578315
C -2.97093    -4.13026   -3.72801    0.445163    0.927399    0.652896 
N -3.54555    -5.01777   -4.66971   -0.661153   -1.24546    -0.349542 
O -3.36475    -4.74424   -5.84      -0.215125   -0.211055    0.23068  
O -4.1562     -5.99646   -4.24646    0.554336    0.924403   -0.475752 
C -3.66703    -2.97869   -3.34357    0.386884   -0.459624    0.0672635
C -3.08018    -2.08097   -2.48225    0.992005   -0.92213    -0.119112 
C -1.67905     0.715721   1.82518    0.0641671   0.186057   -0.0726842
C -1.12268     1.64168    2.68213    0.989093    0.61573    -0.646154 
H  2.11229     3.00736    4.24706   -0.0392141  -0.00385202  0.108518 
H  2.38401     4.37446    3.16083   -0.302867    0.455824    0.0710923
H  2.24318     2.77806    2.49577    0.00470495 -0.0126748   0.202503 
H -0.933068    3.57857    4.60583   -0.538707   -0.202921    0.816953 
H  0.23779     4.89469    4.72654    0.143567   -0.351669   -0.460758 
H -1.06136     4.91954    3.51398    0.105864    0.152831   -0.150967 
H  0.52275     3.55593    0.432424   0.426559    0.0170072   0.01024  
H -0.423219    1.95684   -1.06116   -0.167632   -0.261622    0.293331 
H -3.01766    -0.0977792 -0.60318    0.225168   -0.138591    0.0620945
H -0.258777   -1.37792   -0.990717   0.601746    0.622362    0.520567 
H -0.116987   -3.68606   -2.01323    0.3402     -0.0383253   0.13151  
H -1.21089    -5.30136   -3.49339    0.310606   -0.265751   -0.168719 
H -4.66824    -2.83156   -3.68368   -0.382515    0.0584786  -0.202324 
H -3.63901    -1.24193   -2.12294   -0.07152     0.198561   -0.13162  
H -2.27424    -0.0738407  2.25689   -0.121699   -0.0804873  -0.162736 
H -1.26728     1.51315    3.72863   -0.19566     0.0962074   0.538196 
36
Energy=-232.521309806 Properties=species:S:1:pos:R:3:forces:R:3
C  0.393883  -4.37708   3.03075   -0.255854   -1.42705    0.496197 
N -0.369606  -4.46449   1.8202    -0.404078   -0.604255  -0.0857198
C -0.496069  -5.7179    1.09304    0.731768    0.506619  -0.0294053
C -0.791407  -3.31187   1.21747   -0.0526008   1.52229   -1.44366  
C -1.72109   -2.46182   1.83053    0.230379   -1.0609    -0.310808 
C -2.07578   -1.29184   1.24054   -0.525819    1.38233   -0.373549 
C -1.51141   -0.823923  0.0373002  0.627433   -1.00244    1.38319  
C -1.82193    0.486684 -0.457726  -0.633815    2.43547   -1.30045  
C -1.20492    1.68357  -0.292733   1.49953    -0.849226   0.371418 
C -1.36702    3.00976  -0.862067  -2.51199     0.342599  -1.49872  
C -0.406924   4.00343  -1.19002   -0.532516   -1.62756    0.976478 
C -0.76835    5.2008   -1.74087   -0.862371    0.0289606 -0.430442 
C -2.1074     5.44169  -2.05369    0.235622   -0.911822   0.917169 
N -2.47651    6.71259  -2.55694   -0.596735    1.23766   -0.042151 
O -2.5695     6.81208  -3.76464   -0.00892621  0.225092   0.289828 
O -2.69797    7.60613  -1.74306    0.283861   -0.82975   -0.841958 
C -3.08437    4.47229  -1.80016    0.554301    0.27592   -0.195898 
C -2.72316    3.26707  -1.24417    1.26891     0.504989  -0.046621 
C -0.614631  -1.6767   -0.604606  -0.0664722   0.033434   0.22253  
C -0.285843  -2.89556  -0.0500123 -0.391531   -0.0108871  1.34852  
H -0.182855  -3.98432   3.87474   -0.0543666   0.0639998 -0.114663 
H  1.34468   -3.85061   2.99643    0.0362659   0.439005  -0.508462 
H  0.652586  -5.41978   3.25976   -0.0237119   0.170959   0.337585 
H  0.462364  -6.19029   1.18611    0.537729   -0.80586   -0.0861781
H -1.27037   -6.40946   1.44542   -0.0759466   0.373521   0.234593 
H -0.64959   -5.5357    0.0277231 -0.196228    0.12675    0.160876 
H -2.26324   -2.80526   2.69129    0.177329    0.0249562  0.382741 
H -2.8345    -0.690552  1.75085    0.286266    0.0165415 -0.300026 
H -2.68849    0.455728 -1.13407    0.153035    0.188367   0.0894445
H -0.309446   1.74979   0.30328    0.381753   -0.741849   0.509262 
H  0.624063   3.8135   -0.971609   0.339474   -0.0936439  0.0843059
H -0.0358795  5.92357  -2.0246     0.327382    0.292161   0.0687252
H -4.0959     4.65794  -2.08669   -0.410733    0.133244  -0.0680642
H -3.45348    2.49406  -1.12386   -0.188277   -0.0608793  0.19594  
H -0.117425  -1.39033  -1.51829   -0.129738    0.167312  -0.0943379
H  0.470844  -3.47759  -0.520394   0.250672   -0.466057  -0.297696 
36
Energy=-233.16581636 Properties=species:S:1:pos:R:3:forces:R:3
C  4.36582   -0.276884  -1.40296    0.326306   0.772858  -1.12465   
N  3.64711    0.636259  -0.564043   0.376116   0.684251  -0.106189  
C  4.37833    1.59967    0.243477  -0.252224  -0.608771   0.227577  
C  2.3157     0.437707  -0.32395   -1.46983   -0.568801   1.20243   
C  1.36112    0.558843  -1.34221    0.824481   0.365628   0.437351  
C  0.0531846  0.294482  -1.09284   -1.65022   -0.149264  -0.0642293 
C -0.424908  -0.167256   0.149522   0.851827   0.470001  -0.197871  
C -1.78931   -0.483126   0.448684  -1.87581   -0.238861  -0.275229  
C -2.86505    0.227782   0.0269532  0.59323   -0.258699   0.0246696 
C -4.26629   -0.0520557  0.220518  -1.35523   -0.152489   0.0499651 
C -4.80571   -0.701018   1.36271    0.875001   0.256942  -0.97764   
C -6.13652   -0.995398   1.46299   -0.502399   0.634794  -0.293171  
C -7.011     -0.59612    0.45066    0.865178  -0.136538  -0.460456  
N -8.37338   -0.973191   0.530485  -0.771459  -0.144636  -0.527919  
O -8.96306   -0.665198   1.54759   -0.134894  -0.309138  -0.0661374 
O -8.86071   -1.55918   -0.433355   0.308008   0.542607   0.788559  
C -6.53644    0.0946344 -0.670108   0.167189  -0.266632   0.545499  
C -5.1971     0.390486  -0.774006   0.640471  -0.391052   1.19083   
C  0.506318  -0.254676   1.18328    0.525002  -0.128514  -0.214635  
C  1.82954    0.0656399  0.964708   0.186788  -0.0152869 -1.20592   
H  3.72848   -1.02      -1.89367   -0.101793   0.308389   0.356144  
H  5.20437   -0.798178  -0.947507  -0.0478216 -0.0933735  0.618358  
H  4.81105    0.35069   -2.18687    0.203498  -0.255278  -0.382782  
H  4.86236    1.02327    1.00761    0.840624  -0.082429   0.790846  
H  5.13231    2.19229   -0.287833  -0.309401  -0.316237  -0.290372  
H  3.69577    2.28103    0.754843  -0.110007  -0.0709502 -0.325524  
H  1.64117    1.00383   -2.27833    0.202522  -0.259405  -0.306546  
H -0.648101   0.444152  -1.91953    0.0439955 -0.158023   0.377024  
H -1.98553   -1.41286    1.00222    0.228539   0.510302   0.00272783
H -2.72465    1.10708   -0.580182   0.358277   0.141773  -0.144081  
H -4.1412    -0.989428   2.15135    0.222793  -0.0821631  0.199916  
H -6.53985   -1.44345    2.34389   -0.129015  -0.31424    0.297088  
H -7.22686    0.429905  -1.41217   -0.273767   0.0461857 -0.304741  
H -4.84368    0.988001  -1.58854    0.132783   0.0382975 -0.294724  
H  0.233114  -0.62024    2.16091   -0.214298   0.0560742  0.0272692 
H  2.52696   -0.101845   1.75094    0.425531   0.172679   0.426567  
36
Energy=-233.068661774 Properties=species:S:1:pos:R:3:forces:R:3
C -6.87363   -0.788152  0.781997 -1.07966     0.394773   0.8587   
N -6.03637    0.374129  0.843976 -1.04203     0.0106289  0.66576  
C -6.62128    1.70144   0.74228   0.338877   -0.243176  -0.315304 
C -4.6811     0.223784  0.742145  1.64529     0.277116  -1.05083  
C -3.94155   -0.444043  1.72693  -0.645152    0.720252  -0.203422 
C -2.60666   -0.635834  1.57186   1.64191    -0.638197   0.0639935
C -1.89275   -0.248237  0.420625 -0.521595    0.289601  -0.461176 
C -0.520421  -0.559454  0.111719  1.75296    -0.225872   0.627449 
C  0.380124   0.202906 -0.557829 -1.43324    -0.343016   0.0456023
C  1.79557    0.014921 -0.77692   1.92781    -0.281783   0.346676 
C  2.39235   -0.966428 -1.61211  -1.03409     0.579977   0.90082  
C  3.74742   -1.13313  -1.67338   0.30464     0.712649   0.0205983
C  4.58226   -0.280285 -0.949066 -0.651379   -0.168619   0.145875 
N  5.98063   -0.501576 -0.967588  0.262626   -0.423075  -0.278325 
O  6.64055    0.171585 -0.200484  0.43964    -0.138592  -0.166336 
O  6.418     -1.36432  -1.72537  -0.105194    0.700639   0.583647 
C  4.04441    0.737851 -0.153708 -0.23372    -0.262227  -0.514912 
C  2.68075    0.906404 -0.089138 -0.526617   -0.887257  -0.897593 
C -2.60686    0.452465 -0.550223 -0.732619    0.205508   0.156597 
C -3.95158    0.708249 -0.384142 -0.363434   -0.721925   0.859441 
H -6.59193   -1.56472   1.50089   0.172488    0.14391   -0.0788724
H -7.01109   -1.25915  -0.188378  0.449677    0.0537647 -0.459458 
H -7.86872   -0.417861  1.06355  -0.0102943  -0.368811   0.109327 
H -6.38224    2.05724  -0.240917 -0.202883    0.678505  -0.778667 
H -7.70735    1.74845   0.884416  0.388013   -0.403567   0.0428687
H -6.14735    2.38974   1.44463   0.00666025 -0.157806   0.218115 
H -4.40209   -0.671456  2.66978  -0.229549   -0.334501   0.042478 
H -2.07925   -1.13053   2.39328   0.042766    0.135142  -0.363726 
H -0.139745  -1.45395   0.625808 -0.0304202   0.27759   -0.253621 
H  0.0676494  1.12656  -1.01687  -0.38352     0.341101   0.106152 
H  1.75583   -1.60834  -2.18614  -0.250615   -0.198202  -0.112226 
H  4.18868   -1.84336  -2.33693   0.169636   -0.386712  -0.132098 
H  4.7002     1.40723   0.357783  0.281672    0.176789   0.232074 
H  2.26974    1.7328    0.452649 -0.161661    0.103105   0.290723 
H -2.14613    0.767595 -1.47351   0.1445     -0.0311734  0.0487967
H -4.48272    1.1631   -1.18639  -0.331481    0.413462  -0.299128 
36
Energy=-233.08265104 Properties=species:S:1:pos:R:3:forces:R:3
C -6.51751   1.74674    -1.41723    0.154153   -0.799262   -0.827469  
N -5.95215   1.29451    -0.181319  -0.815507    0.69319     1.0512    
C -6.58232   1.67888     1.07219   -0.193883    0.597383   -0.506732  
C -4.69424   0.761317   -0.125775   1.63673     0.210962    0.182297  
C -4.38784  -0.459838   -0.740292  -0.510414    0.394977    0.560512  
C -3.117    -0.936807   -0.725232   1.28655    -0.926108   -0.290025  
C -2.02943  -0.23785    -0.164967   0.292755    0.684277   -0.150154  
C -0.646813 -0.619762   -0.301988   0.706785   -1.54168     0.172887  
C  0.4803   -0.00213363  0.132317   0.285525    1.48201     0.936175  
C  1.88394  -0.361602    0.234078  -0.101016   -2.52231    -0.901129  
C  3.00576   0.374833    0.698749  -1.50897    -0.0534797  -0.477812  
C  4.2692   -0.145714    0.676025  -0.239685   -0.633042    0.101977  
C  4.46813  -1.45899     0.246292  -0.46784     0.0674585  -0.41649   
N  5.78697  -1.9654      0.152478  -0.0936675  -0.640178    0.143812  
O  6.685    -1.16398     0.320872   0.425636   -0.237839   -0.0719021 
O  5.92725  -3.16552    -0.0708951  0.137359    0.785606    0.0773645 
C  3.38728  -2.24441    -0.170064  -0.169877    0.348354    0.354899  
C  2.11495  -1.722      -0.149696   0.895308    0.777852    0.372173  
C -2.32509   0.95958     0.484822  -0.807812    0.405802    0.039628  
C -3.61972   1.43194     0.530803  -0.46193    -0.608383   -0.741607  
H -5.94043   2.55532    -1.87808    0.0662809   0.113401    0.0706066 
H -7.56033   2.05279    -1.38201    0.0659878   0.00630767  0.542725  
H -6.49456   0.888128   -2.10196    0.0516041   0.162121   -0.223484  
H -7.10907   0.812232    1.42128   -0.338873   -0.585182    0.575594  
H -5.92474   2.04232     1.87061    0.0992613  -0.119921   -0.412671  
H -7.33809   2.43994     0.869089   0.134111    0.129518    0.0820535 
H -5.18403  -1.08834    -1.09218   -0.165522    0.0632375  -0.379868  
H -2.94973  -1.91368    -1.18928    0.1714      0.303706    0.152033  
H -0.54157  -1.64094    -0.696247   0.00556124  0.420908   -0.141446  
H  0.417831  0.970424    0.592445  -0.696366    0.543908   -0.0242352 
H  2.85404   1.3751      1.04969   -0.0819538   0.357406    0.0989518 
H  5.09961   0.398459    1.0681     0.314703    0.286879   -0.00226754
H  3.55392  -3.26015    -0.453369   0.172431   -0.365589   -0.16009   
H  1.27807  -2.34438    -0.389861  -0.0460839  -0.102454   -0.18248   
H -1.55155   1.57152     0.922082   0.0265998  -0.123903    0.0140829 
H -3.79265   2.39309     0.953753  -0.229347    0.424067    0.380888  
36
Energy=-233.355218665 Properties=species:S:1:pos:R:3:forces:R:3
C -6.16656   -1.59658     2.43163   -0.130752    0.0243672  -0.840349  
N -5.15352   -0.673387    2.84824   -0.0698132   0.401006    1.38223   
C -5.45992    0.346775    3.83932   -0.504348   -0.0180915  -0.696262  
C -3.95697   -0.584609    2.19242    1.07625     0.713225   -1.10344   
C -3.05454   -1.65588     2.16541   -0.450309    0.518901    0.499292  
C -1.90173   -1.56539     1.45435    1.39639    -0.385229   -0.690553  
C -1.56023   -0.450695    0.663099  -0.454166    0.192495   -0.571369  
C -0.447064  -0.406826   -0.250601   1.41521    -0.392603    0.529852  
C -0.0942613  0.531645   -1.16453   -0.071677    0.129676    0.69494   
C  1.14944    0.665893   -1.88241    0.479151   -0.460185   -1.13896   
C  2.35339   -0.00196795 -1.53431   -0.962133    0.456006    0.0417619 
C  3.50011    0.15387    -2.26133   -0.278225    0.0523028  -0.498539  
C  3.48508    0.937694   -3.41646   -0.449935    0.416719    0.26363   
N  4.69357    1.1569     -4.12081   -0.208297    0.0688479  -0.619914  
O  5.70124    0.700604   -3.61735    0.374853    0.15196    -0.296806  
O  4.63534    1.76813    -5.18517    0.275369   -0.35062     0.669494  
C  2.30926    1.57274    -3.83196   -0.0645789  -0.450321    0.384626  
C  1.15433    1.41873    -3.10083    0.403663   -0.615611    1.01188   
C -2.42884    0.638647    0.711378  -0.751327    0.00212702  0.373679  
C -3.57625    0.587959    1.47439   -0.120644   -1.04266     0.253651  
H -7.16748   -1.1967      2.62516    0.209699    0.00865305  0.0260535 
H -6.12334   -2.60761     2.82952    0.247212   -0.118764    0.522174  
H -6.05781   -1.71225     1.34471   -0.19303    -0.00928246  0.0153094 
H -6.3934     0.0410377   4.27006   -0.44303    -0.0272137   0.54418   
H -4.73003    0.501507    4.64262    0.128095   -0.375183   -0.419154  
H -5.64449    1.30323     3.34659    0.106722    0.2989      0.0484048 
H -3.20392   -2.48894     2.82607   -0.274391   -0.307732   -0.115989  
H -1.22137   -2.4211      1.50408   -0.0657213   0.332099   -0.182838  
H  0.278921  -1.20653    -0.0438583 -0.258066    0.129516   -0.363597  
H -0.741316   1.37363    -1.34859   -0.383397   -0.0424948  -0.1069    
H  2.36308   -0.621625   -0.661022  -0.00193689 -0.141676    0.260865  
H  4.38799   -0.386345   -2.01791    0.387436   -0.0725528   0.197552  
H  2.30698    2.13181    -4.74146    0.0792414   0.240466   -0.320358  
H  0.235947   1.83569    -3.45876   -0.236349    0.236271   -0.00351496
H -2.25789    1.5247      0.120017   0.119026   -0.0347728   0.0443539 
H -4.26039    1.40089     1.41353   -0.326193    0.471447    0.204605  
36
Energy=-232.947848318 Properties=species:S:1:pos:R:3:forces:R:3
C -0.657493  -4.28599   -3.1685     0.427408    0.84085   -1.17408   
N -1.26033   -3.74473   -1.98738   -0.681531   -2.30898   -1.06026   
C -2.60996   -4.16195   -1.68983    0.379392   -0.369962   1.30601   
C -0.678848  -2.69376   -1.3467     0.951623    1.59329    2.20667   
C -0.641858  -1.37503   -1.84679    0.435888   -0.384998   0.471519  
C -0.0196312 -0.351025  -1.1821     0.203465    0.575587   0.860923  
C  0.612436  -0.542317   0.0721369 -0.223298    0.429083  -1.03082   
C  1.42677    0.440922   0.722548   0.536008   -0.287894   0.291984  
C  1.8397     1.63975    0.286324   0.448994    0.479571   0.98491   
C  2.71743    2.52253    1.05333   -0.645916    1.0507    -0.89241   
C  3.50087    2.1198     2.12958    0.324191   -0.248409   0.276385  
C  4.30537    3.02347    2.78069    0.64399     1.15539    0.385596  
C  4.34714    4.37167    2.36529   -0.890955   -0.397817  -0.481453  
N  5.06194    5.30913    3.15596   -0.00322662  0.445362  -0.414178  
O  5.79888    4.83401    3.98394    0.724008   -0.10661    0.838795  
O  4.90794    6.51079    2.99177   -0.181301   -0.561593  -0.254683  
C  3.59382    4.78914    1.2478     0.553247   -0.664668   0.707176  
C  2.76593    3.90772    0.629239  -0.296484   -1.77734   -0.299103  
C  0.532434  -1.79837    0.639032  -0.648712   -1.07032   -0.843769  
C -0.114125  -2.83641   -0.0415839  0.178689    0.211707  -0.276598  
H  0.149196  -4.98558   -2.96885    0.334021   -0.176832   0.427678  
H -0.201042  -3.41045   -3.68208   -0.126376   -0.648594  -0.350113  
H -1.32777   -4.84644   -3.85692    0.0148494   0.79419    0.57386   
H -2.98373   -5.12074   -2.10841    0.824282    0.690253   0.103578  
H -2.66603   -4.20172   -0.602257  -0.236607   -0.438065   0.336839  
H -3.26126   -3.37092   -1.9456    -1.20298     0.847887  -0.718708  
H -1.08263   -1.12431   -2.7691    -0.518764   -0.0551042 -1.00363   
H -0.0699541  0.67429   -1.55455    0.0727762  -0.443154  -0.113917  
H  1.87501    0.0473102  1.639     -0.232342    0.323946  -0.0828882 
H  1.49777    2.10341   -0.607627  -0.4032     -0.0515714 -0.567574  
H  3.52916    1.0895     2.48043   -0.132703    0.24593   -0.270623  
H  4.97794    2.79895    3.62707   -0.653688   -0.212057  -0.50869   
H  3.75483    5.73282    0.81153   -0.0120873   1.12861    0.00816479
H  2.17076    4.22464   -0.24247    0.388582   -0.274432   0.569307  
H  1.02455   -1.98416    1.57559   -0.0359484  -0.170821   0.189237  
H -0.0665348 -3.8002     0.443655  -0.315296   -0.163135  -0.195132  
36
Energy=-231.95136005 Properties=species:S:1:pos:R:3:forces:R:3
C  1.2529     3.15635  -4.686      0.307125    1.47385    -0.484414 
N  0.497702   3.42788  -3.49884   -0.574826   -0.810244    0.270952 
C -0.188174   4.68275  -3.2745     1.07898     0.484111   -0.572054 
C  0.605413   2.56782  -2.44916   -0.807929   -2.1662      2.44218  
C  1.74201    2.45745  -1.62062   -0.609664   -0.435444   -0.173226 
C  1.81996    1.55653  -0.591133  -0.434471   -0.494652    0.853655 
C  0.748729   0.685227 -0.270967   1.40383     0.45088    -0.512733 
C  0.870778  -0.387301  0.671759  -0.251863   -1.28131     0.549211 
C  1.94587   -0.908581  1.2804     0.338684    1.18366     1.71116  
C  2.05728   -1.90965   2.37958   -1.5063     -2.19027    -1.98863  
C  2.15799   -1.82477   3.76411   -0.0413502   0.852425   -0.41079  
C  2.07771   -2.9573    4.53788    0.0573326  -1.93953     0.356421 
C  1.89165   -4.22095   3.93746   -0.103583    1.61312    -0.755672 
N  1.96451   -5.37333   4.76329   -0.879869   -1.1864      0.438281 
O  3.08148   -5.74199   5.02943    0.524849   -0.052003    0.177535 
O  0.951621  -5.94533   5.13951    0.417044    0.632574   -0.410319 
C  1.7425    -4.32195   2.53813    0.0107552   0.0925228   1.4396   
C  1.86378   -3.20956   1.76821    0.00184123  1.56815     0.354384 
C -0.414429   0.812406 -1.00331    0.125079    0.851831   -0.967419 
C -0.489657   1.74245  -2.04646    0.441427   -0.147626    0.0360243
H  2.16547    2.58956  -4.52474    0.0754782  -0.0557316   0.561626 
H  1.56245    4.17045  -5.02429   -0.00158847 -0.612396   -0.524402 
H  0.74033    2.60313  -5.50364   -0.313391    0.486435    0.477426 
H -0.724873   4.92281  -2.33188    0.650722   -1.01874    -0.560061 
H  0.606429   5.41249  -3.42818    0.0887345   0.864699    0.419193 
H -0.823902   4.82567  -4.10562   -1.34054     0.291695   -0.813825 
H  2.5924     3.05914  -1.77097    0.734684    0.737706   -0.439867 
H  2.68067    1.54299   0.0808151 -0.126479   -0.0121843  -0.432564 
H -0.0771304 -0.925773  0.756933   0.170924    0.0517534   0.472001 
H  2.92218   -0.489076  1.23713    0.613384    0.93502    -0.705965 
H  2.27786   -0.876611  4.2857    -0.0828714  -0.0782053  -0.371822 
H  2.12343   -2.99241   5.64051    0.119458    0.525044   -0.743565 
H  1.41778   -5.21876   2.09422    0.0759158  -1.09694    -0.294394 
H  1.75222   -3.2782    0.673953   0.0617584   0.114908    0.775589 
H -1.23528    0.148629 -0.804709  -0.261976   -0.00600659 -0.0208484
H -1.41099    1.72356  -2.60984    0.038702    0.373495   -0.152674 
36
Energy=-232.587779785 Properties=species:S:1:pos:R:3:forces:R:3
C -0.328303  -3.74989  -3.95628   0.270866  -0.732847  -0.334277  
N -0.982575  -3.44916  -2.71717  -0.582646   0.647418  -0.0171622 
C -2.32983   -3.88625  -2.41822  -0.0323047 -0.193211  -1.57604   
C -0.445083  -2.48288  -1.92312   1.21353    1.64636    2.59103   
C -0.4469    -1.10557  -2.22895   0.471471  -0.511244   0.571326  
C  0.131934  -0.16809  -1.41429   0.384326   0.86556    1.41683   
C  0.754769  -0.516942 -0.189714  0.320143  -0.613748  -0.00675519
C  1.58997    0.219665  0.738861  0.119232   1.35124   -1.17357   
C  1.52682    1.55619   0.826641  0.896998   0.372256   1.51623   
C  2.39207    2.34592   1.70344  -0.812073   1.29999   -0.674572  
C  3.38839    1.82456   2.52186   0.413476  -0.260676   0.119013  
C  4.19127    2.6611    3.25901   0.519418   1.13591    0.640965  
C  4.01529    4.05996   3.19466  -0.729362  -0.504845  -0.584344  
N  4.75658    4.88216   4.08315   0.0611907  0.641514  -0.428509  
O  5.2524     4.31388   5.02421   0.534028  -0.250906   0.819525  
O  4.85069    6.08546   3.88846  -0.283142  -0.483665  -0.217725  
C  3.03974    4.60944   2.3362    0.860733  -0.684816   0.354843  
C  2.21719    3.78337   1.63912  -0.201425  -1.68961   -0.565623  
C  0.710651  -1.8432    0.190448 -0.810811  -1.45046   -1.44991   
C  0.108174  -2.79306  -0.642384  0.108088   0.150727  -0.245951  
H -1.01956   -4.069    -4.73112  -0.383314  -0.108155  -0.0105503 
H  0.306938  -4.63067  -3.71263   0.202969   0.419925  -0.610904  
H  0.269671  -2.95192  -4.44921  -0.244153  -0.215209   0.895727  
H -3.08007   -3.22888  -1.92913   1.0624     0.0709134 -0.288398  
H -2.69247   -4.16731  -3.40667  -0.735536   0.0780215 -0.112056  
H -2.25907   -4.80712  -1.90603  -0.184954  -1.07854    1.15537   
H -0.884643  -0.739406 -3.11331  -0.475135   0.0831894 -0.993887  
H  0.0512901  0.897894 -1.63721   0.150067  -0.361603  -0.210729  
H  2.43823   -0.284863  1.20965  -0.714783  -0.0784028 -0.104597  
H  0.767243   2.15166   0.37999  -0.480718  -0.0137655 -0.501919  
H  3.58759    0.756643  2.59451  -0.200786   0.290249  -0.140226  
H  5.02014    2.34804   3.91785  -0.705588  -0.197011  -0.456073  
H  3.02043    5.64153   2.13322  -0.117742   1.09196    0.302227  
H  1.44976    4.20249   0.968346  0.503619  -0.339209   0.436264  
H  1.19732   -2.14554   1.09907  -0.0701432 -0.215547   0.119915  
H  0.182613  -3.81444  -0.299102 -0.327936  -0.161775  -0.235488  
36
Energy=-230.804406167 Properties=species:S:1:pos:R:3:forces:R:3
C  1.95931   -5.14391  -2.22154   -1.02333    -0.188292   -0.996719  
N  1.72226   -4.76569  -0.860507   1.13223    -1.9123     -0.745155  
C  1.58041   -5.82202   0.113694   1.21802     0.148384    0.327677  
C  1.36808   -3.48469  -0.566017  -0.127777    2.69152     1.39877   
C  0.110898  -2.91603  -0.860339   0.682042    0.175902    0.573046  
C -0.19455   -1.61166  -0.57239   -0.0640999   1.61598     0.52639   
C  0.728471  -0.746019  0.0662857  2.43926     2.44519    -2.54602   
C  1.10881    0.805369 -0.301043  -4.31636    -2.35163     2.04911   
C  1.53921    1.62741   0.666944  -0.555018    0.621631   -0.428436  
C  1.18362    3.04255   0.78336    2.11052     0.905094   -0.518073  
C -0.0652799  3.58193   0.494214  -0.260728   -0.392351   -0.00904743
C -0.276574   4.93627   0.588622   0.359777    1.81671     0.271757  
C  0.77097    5.79706   0.980578   0.226732   -1.74188    -0.958909  
N  0.559755   7.19829   0.895916  -0.00564983  1.1693     -0.275712  
O  0.255174   7.72843   1.93542   -0.166125    0.443522    0.605609  
O  0.678498   7.7966   -0.163615   0.00781736 -0.948797    0.56513   
C  2.03207    5.2639    1.32109   -1.32888     0.375508   -0.0839873 
C  2.2553     3.93074   1.18781   -1.00232    -1.75516     0.048349  
C  1.94312   -1.28075   0.44593    0.236498   -2.05753    -0.175875  
C  2.24336   -2.61698   0.157547  -0.256959   -0.186309    0.00600202
H  2.62484   -4.47794  -2.76338    0.158545    0.462054    0.219228  
H  0.96164   -5.06369  -2.70826    0.445052   -0.480748   -0.60237   
H  2.40283   -6.15063  -2.38621   -0.591352    0.538693    0.629392  
H  1.5092    -6.87315  -0.238821   0.00792874  1.0256     -0.259767  
H  2.45622   -5.7192    0.753944   0.439875   -0.626936    0.395008  
H  0.772914  -5.59435   0.755145  -1.32165     0.00963317  0.597771  
H -0.647277  -3.47274  -1.3326    -0.592474   -0.779644   -0.472869  
H -1.19888   -1.21814  -0.742598   0.307122   -0.157942   -0.332148  
H  0.370291   1.1909   -1.00934    0.513033    0.0324623  -0.0786002 
H  2.22898    1.34972   1.4273     0.232953   -0.556651    0.464814  
H -0.917559   2.96678   0.210282   0.395659   -0.0769764   0.0945363 
H -1.2325     5.45669   0.402912   0.454308   -0.765047   -0.0869106 
H  2.75995    5.86023   1.79157    0.762482    0.847053    0.0290798 
H  3.23783    3.50473   1.44801   -0.684664    0.245393   -0.210122  
H  2.67582   -0.644782  0.906951   0.210261   -0.167346    0.00759628
H  3.24146   -2.92946   0.427298  -0.0427209  -0.424087   -0.0285406 
36
Energy=-232.077043066 Properties=species:S:1:pos:R:3:forces:R:3
C  4.7167    4.28037   1.06411   0.619161  -0.48763   -0.52527   
N  3.29731   4.4083    0.916684  0.780477   1.48801   -0.121195  
C  2.66405   5.66206   1.25593  -0.815579  -0.719159   0.11461   
C  2.55175   3.29075   0.696772 -2.12524   -1.90815   -1.24912   
C  2.32649   2.27981   1.65477  -0.0484036  0.216996  -0.651289  
C  1.59255   1.15527   1.38214  -0.571458  -0.147818  -0.368558  
C  0.985763  0.940572  0.119241  1.97061   -0.885192   1.88907   
C  0.498663 -0.4066   -0.120931 -1.32571    0.0961454 -1.6875    
C  0.875172 -1.67326   0.106685 -1.12931    0.609515   1.29802   
C  0.103704 -2.89694  -0.201376  0.997823  -0.396818  -2.13465   
C -1.18049  -3.26809   0.182527 -0.0174825  0.74792    0.142349  
C -1.77887  -4.37469  -0.369877 -0.0617468 -1.69553   -0.816419  
C -1.09804  -5.14843  -1.3341    0.572619   0.995723   1.60275   
N -1.68339  -6.375    -1.7443   -0.387069  -0.828683  -0.169185  
O -1.96017  -6.4334   -2.91663  -0.127069  -0.254121  -0.866795  
O -1.88732  -7.28275  -0.951152  0.289311   1.02122   -0.136128  
C  0.187366 -4.76217  -1.76896  -1.30317   -0.209068   0.313099  
C  0.797509 -3.6936   -1.19381  -0.385389   1.39038    1.12108   
C  1.11151   1.94021  -0.824339  0.46384    0.514378   0.352626  
C  1.85403   3.0906   -0.534365  0.190726  -0.301726   0.341861  
H  5.23324   5.23276   0.985488 -0.267441   0.289205  -0.183011  
H  5.03529   3.67114   0.188879  0.293465   0.0843478  0.700724  
H  5.1047    3.84788   2.01264  -0.50574   -0.199914  -0.301503  
H  2.47866   6.44      0.484795  0.355357  -0.713158  -0.0080132 
H  1.71756   5.38939   1.72212  -0.465853   0.249823  -0.206096  
H  3.22978   6.06241   2.05281   0.766035   0.939595   0.75657   
H  2.73063   2.34165   2.62464   0.597186   0.353567   0.90309   
H  1.37116   0.424771  2.16309   0.354564   0.203349  -0.228146  
H -0.309246 -0.233437 -0.837196 -0.420227  -0.842353   0.00609701
H  1.6688   -1.95595   0.755742  0.926178   0.357396   0.358836  
H -1.76432  -2.69773   0.903118  0.359642   0.0930211 -0.188471  
H -2.79816  -4.73728  -0.149208  0.678657   0.533069   0.267258  
H  0.627977 -5.21023  -2.61269   0.448442  -0.86375   -0.590724  
H  1.80283  -3.38561  -1.52399  -0.70529   -0.133517   0.261331  
H  0.687367  1.79706  -1.80079  -0.0760485  0.106556  -0.226178  
H  1.95813   3.78592  -1.3543    0.0741341  0.296374   0.228889  
36
Energy=-231.024933161 Properties=species:S:1:pos:R:3:forces:R:3
C  5.30734   3.46065    1.61472   -0.106968   0.948158  -1.04982  
N  5.45377   2.04713    1.4354     1.5104     1.38964    1.22922  
C  6.79104   1.50316    1.46496   -0.157175  -0.293247   1.19626  
C  4.40514   1.31034    0.976435  -2.08548   -2.29682   -0.327484 
C  3.92104   1.3491    -0.348196   0.0770873 -0.381039   0.635366 
C  2.8427    0.611599  -0.761557  -0.0757938 -0.754617   0.112773 
C  2.15045  -0.264008   0.112126  -1.04393    3.46056   -1.07248  
C  0.764025 -0.532222  -0.406128  -0.196565  -2.67291    1.42808  
C -0.477993 -0.0333322 -0.486778   0.877853   0.948736  -1.60599  
C -1.74926  -0.639838  -0.976831   0.394841  -2.38685    2.11496  
C -2.42703  -0.633339  -2.19127    0.850926   0.461863  -0.0574756
C -3.52184  -1.44156   -2.38093   -1.52829   -1.0976     0.559231 
C -3.97216  -2.28879   -1.34587    0.953061   1.808      0.197264 
N -5.20373  -2.97229   -1.52285   -1.07728   -0.441088  -0.0256648
O -5.09816  -4.13895   -1.80945   -0.0713918 -0.785806  -0.130421 
O -6.27514  -2.39757   -1.39463    1.11615    0.0452388 -0.0220971
C -3.27102  -2.34223   -0.122708  -0.642013  -0.0228453 -1.24869  
C -2.21442  -1.51362    0.0819926  0.946176   0.871899  -1.01498  
C  2.63754  -0.395764   1.39697    0.231606   0.480058  -0.113238 
C  3.74599   0.353208   1.8083     0.0827731  0.321367  -0.480053 
H  4.45097   3.74979    2.21727   -0.380796  -0.344887   0.16058  
H  5.12326   3.85252    0.589427   0.203981   0.732285   0.441076 
H  6.15893   3.98997    2.09629   -0.246478  -0.803295  -0.587807 
H  7.65604   2.2002     1.45383   -1.03254   -0.121319  -0.104998 
H  6.8216    0.911526   2.37961    0.683147  -0.129093   0.530171 
H  6.88914   0.783947   0.697856   0.338393  -0.624311  -1.26231  
H  4.36417   1.965     -1.07763    0.652626   0.772505  -0.519844 
H  2.53502   0.603226  -1.80931    0.0231592  0.344529   0.359566 
H  0.882101 -1.61896   -0.434152  -1.0694    -0.493538  -0.828331 
H -0.71293   1.00268   -0.436688   0.62635    1.15933    0.46501  
H -2.113    -0.0197727 -3.03409    0.179705  -0.0834256  0.332881 
H -4.11137  -1.52508   -3.31076    0.63406    0.490174   0.450659 
H -3.47475  -3.0957     0.582658  -0.646867  -0.552019   0.76431  
H -1.66202  -1.54519    1.0351    -0.335085   0.0448246 -0.71281  
H  2.11973  -1.0298     2.09246   -0.0259211 -0.0948614  0.241655 
H  4.01349   0.23974    2.84858    0.339671   0.100402  -0.0545744
36
Energy=-231.667283586 Properties=species:S:1:pos:R:3:forces:R:3
C  6.44821   1.87607    0.434681   1.2512     0.585202   -0.34492   
N  6.01563   0.880858  -0.501497   0.742807   0.667299    0.319389  
C  6.87457   0.489781  -1.59544    0.832268  -0.316967    1.1186    
C  4.69695   0.54315   -0.514724  -2.89805   -1.72343    -0.162576  
C  3.66518   1.37225   -1.00312    0.156671  -0.629917    0.300743  
C  2.34556   1.00461   -0.970889  -0.363555  -0.599604   -0.113268  
C  1.92638  -0.250917  -0.463793  -0.0255851  3.00052     0.450145  
C  0.496762 -0.362923  -0.210105  -0.741152  -2.29406     0.399068  
C -0.503965  0.347876   0.32963   -0.204511   1.31808    -1.7137    
C -1.96711   0.0739954  0.433915   0.840538  -2.93145     1.59353   
C -3.09038   0.463423  -0.287815   0.827266   0.394739   -0.349968  
C -4.31533  -0.101088  -0.0259061 -1.32207   -0.988929    1.07182   
C -4.44906  -1.0835     0.978541   1.49731    0.694115   -0.673394  
N -5.75526  -1.52725    1.3135    -0.837804  -1.30338     0.0215819 
O -6.37875  -0.786115   2.03209   -0.267032   0.428026    0.22812   
O -6.18002  -2.60032    0.910056   0.602511   0.619729    0.0533881 
C -3.31325  -1.52364    1.69044   -1.14992    0.329068   -0.803294  
C -2.1095   -0.937105   1.46268    0.507941   0.940507   -1.16933   
C  2.90783  -1.12835   -0.0486925  0.539877   0.417907   -0.057525  
C  4.25429  -0.749216  -0.0946985 -0.168404   0.527232   -0.00445318
H  5.89221   2.80816    0.388805  -0.361882   0.319379   -0.271274  
H  7.48242   2.10403    0.0924418 -0.434973   0.0497633   0.750933  
H  6.43516   1.6146     1.51578    0.105807  -0.51455    -0.681882  
H  7.47105   1.26272   -2.1255    -0.638157  -0.064999    0.495926  
H  7.55154  -0.229813  -1.13561    0.85737   -0.106545   -0.235584  
H  6.32584  -0.0891747 -2.28757   -0.807554  -0.261958   -0.920708  
H  3.86793   2.32459   -1.40278    0.549162   0.9471     -0.327806  
H  1.57519   1.63282   -1.423      0.322105   0.00230317  0.340549  
H  0.332757 -1.43059   -0.380155  -1.01299   -0.0799119  -0.0742066 
H -0.444293  1.38248    0.568511   1.04003    0.967233    0.112339  
H -3.04549   1.19815   -1.09005    0.27797   -0.179318    0.192479  
H -5.2578    0.122901  -0.555721   0.875494   0.256083    0.127696  
H -3.35861  -2.37827    2.30226   -0.348918  -0.619865    0.889063  
H -1.21679  -1.27133    2.01577   -0.604196   0.261664   -0.44266   
H  2.62265  -2.07699    0.366736   0.0688188 -0.249997    0.0688445 
H  4.94618  -1.47012    0.315397   0.291611   0.138933   -0.187655  
36
Energy=-231.045977523 Properties=species:S:1:pos:R:3:forces:R:3
C -1.42425  -3.77236   3.09325   0.00829169  0.119813    0.974218  
N -2.08052  -3.00338   2.07754  -0.611126   -0.203113    0.496862  
C -3.44878  -3.27788   1.69802   0.582842   -0.32248    -0.803783  
C -1.32683  -2.17212   1.30676   0.945527    2.66259    -1.5942    
C -0.395114 -2.60555   0.340044 -0.433986    0.544068    0.198615  
C  0.365247 -1.73403  -0.394716 -0.339871    0.589866   -0.473235  
C  0.250072 -0.328652 -0.250234  3.18871    -2.03161     1.74236   
C  1.57861   0.339829 -0.64665  -2.50981     2.22457    -0.916051  
C  2.68916   0.910814 -0.158129 -1.43725    -0.21841     0.218386  
C  3.48338   1.99477  -0.755163  1.35943    -1.1532     -1.87051   
C  3.09318   3.31419  -0.957966 -0.398123   -0.237258    0.417729  
C  3.90734   4.18244  -1.64432   1.63167     0.70104    -0.907684  
C  5.15001   3.74639  -2.15182  -1.393      -1.27285     0.278503  
N  5.88032   4.61951  -3         0.630055    0.388326   -0.894805  
O  6.47162   5.50486  -2.43352   0.325236    0.64931     0.258732  
O  5.88672   4.46457  -4.21269  -0.278795   -0.34829     0.956061  
C  5.58291   2.42418  -1.91747  -0.449905    1.32221    -0.0128823 
C  4.76167   1.55276  -1.27631  -1.5448      0.00251894  1.36334   
C -0.705895  0.143805  0.626318  0.0840974  -0.495198    0.303482  
C -1.48587  -0.753012  1.36535   0.182462   -0.462024   -0.28482   
H -1.99224  -4.65022   3.38785  -0.332579   -0.0688094  -0.10095   
H -1.40706  -3.09268   3.9744    0.569432   -0.584171    0.0564782 
H -0.409155 -4.17457   2.88084  -0.482784    0.729487   -0.281671  
H -4.22479  -2.48414   1.65355   0.958594   -0.0485678   0.289944  
H -3.3663   -3.75113   0.719879 -0.545843    0.115235   -0.665103  
H -3.76256  -4.06313   2.3307   -0.756047   -0.609359    0.921292  
H -0.233136 -3.62848   0.152515 -0.0232829  -1.14091     0.0839521 
H  1.02414  -2.09305  -1.18811  -0.00563596 -0.0642834   0.497404  
H  1.16589   0.737065 -1.57811   1.11626     0.581676   -0.685482  
H  3.1574    0.628745  0.75413  -0.103979   -0.565833    0.847619  
H  2.15803   3.71473  -0.570028  0.150372   -0.389593   -0.0276278 
H  3.69892   5.24938  -1.83749  -0.32613    -0.780139    0.274535  
H  6.5748    2.13807  -2.12015   0.87065    -0.235513   -0.689808  
H  5.089     0.516846 -1.09116  -0.303669    0.690445   -0.101507  
H -0.799971  1.20276   0.779967 -0.0862315   0.191766    0.139974  
H -2.15728  -0.295561  2.07708  -0.240777   -0.281299   -0.00936463
36
Energy=-230.451957696 Properties=species:S:1:pos:R:3:forces:R:3
C  3.1824    5.07637   -1.26079  -0.564396    0.522902     0.325228  
N  3.97004   4.0184    -0.700764  0.395117    0.720058     0.542474  
C  5.39406   4.17087   -0.497157 -0.00329383 -0.51354     -0.939308  
C  3.41537   2.7803    -0.588697 -0.835954   -2.75971      1.15701   
C  3.11289   1.93902   -1.68015   0.105198   -0.092075     0.743475  
C  2.52711   0.710131  -1.52437   0.052307   -1.0114       0.422965  
C  2.20493   0.186572  -0.24715  -4.28018     1.14785     -0.719243  
C  0.838714 -0.658091  -0.265245  3.94066    -1.53426      0.935961  
C -0.205681 -0.871671   0.54816  -1.83869     1.09688      1.17683   
C -1.12243  -2.0201     0.846748  3.25503    -1.79905     -2.71743   
C -2.33528  -2.22139    1.49694   0.0895626   1.03492     -0.0574224 
C -2.88383  -3.47889    1.57177  -0.1275     -1.73153     -0.254179  
C -2.22361  -4.58204    0.989438  0.92824     1.07237      0.364096  
N -2.73102  -5.88558    1.23087   0.199414   -0.723751    -0.0127188 
O -3.90133  -6.0363     0.981804 -0.943137   -0.189452    -0.00352044
O -2.00909  -6.77024    1.66776   0.00739123  0.806898    -0.356929  
C -1.01502  -4.39048    0.28717  -0.949693   -0.000203442  0.54487   
C -0.449765 -3.15603    0.248287 -0.893119    0.612427     0.327513  
C  2.55575   0.939614   0.855252  0.245645    1.00424     -0.217025  
C  3.16342   2.18923    0.687919  0.177185   -0.171914    -0.364175  
H  3.75281   5.98877   -1.40975   0.318124   -0.00916094   0.167803  
H  2.42493   5.2979    -0.476034 -0.147451    0.157255    -0.740602  
H  2.69617   4.90589   -2.24661   0.169723   -0.476377     0.58544   
H  5.91449   3.79185    0.40822  -1.02325     0.06612     -0.352321  
H  5.83539   3.71083   -1.38097   0.807597   -0.470651    -0.0311634 
H  5.58745   5.20087   -0.627698  0.417481    1.24092      0.346332  
H  3.31317   2.23103   -2.67132   0.276605    0.59265     -0.905898  
H  2.3721    0.0482467 -2.37901  -0.215492    0.450659     0.0859759 
H  1.30233  -1.52616   -0.74196  -0.919408   -0.264193    -0.621347  
H -0.711407 -0.107955   1.08854   0.582298    1.66246      0.460249  
H -2.90255  -1.40669    1.94402   0.299384    0.0136522   -0.166203  
H -3.84784  -3.73744    2.04394   0.639536    0.60476     -0.12175   
H -0.61031  -5.15772   -0.30809   0.454808   -1.04847     -0.174763  
H  0.495813 -2.99645   -0.29482  -0.863584   -0.302169     0.490091  
H  2.30085   0.584565   1.83648  -0.0507632   0.0667036    0.214594  
H  3.33767   2.73852    1.60144   0.294605    0.224179    -0.134922  
36
Energy=-230.517143299 Properties=species:S:1:pos:R:3:forces:R:3
C -0.740358  3.77659   -3.58587  -0.628688    1.28586   -0.480817 
N -1.43705   3.41505   -2.38686  -0.384905   -0.812944  -0.764728 
C -2.67873   4.04736   -1.99775   0.702029    0.535698   0.369857 
C -0.809189  2.59774   -1.49751   0.514791   -2.53737    2.08567  
C  0.27167   2.98845   -0.679222 -0.559557   -0.513268  -0.0273623
C  0.894582  2.12437    0.18271  -0.18272    -0.584693   0.841952 
C  0.478028  0.777492   0.329774  3.45821    -0.596366  -2.57951  
C  1.71751  -0.160086   0.642086 -3.2015      0.0195441  2.36989  
C  2.27259  -1.30964    0.231684  0.609178   -1.22134   -1.95595  
C  3.05049  -2.42177    0.8678   -1.0126      2.85547    3.57566  
C  3.65967  -3.60436    0.462027 -0.162694    0.462904  -0.964376 
C  4.27545  -4.42002    1.38034   0.306346   -0.49864    1.40871  
C  4.29785  -4.06787    2.74688  -0.870414   -0.178478  -1.45468  
N  4.79337  -5.02475    3.6712    0.339225   -0.241151   0.0679433
O  5.25697  -4.55191    4.6791    0.354286    0.151606   1.06788  
O  4.75421  -6.22423    3.43799  -0.169172    0.765068  -0.369829 
C  3.72445  -2.85058    3.17112   0.723326   -0.771067  -0.405097 
C  3.07853  -2.06359    2.27204   0.472756   -0.503944  -0.929398 
C -0.62683   0.371702  -0.391374 -0.0997001   0.51872   -0.676405 
C -1.26397   1.26351   -1.26175   0.202493    0.344048   0.304599 
H  0.314248  3.99715   -3.44732   0.207008    0.0389367  0.493597 
H -1.23039   4.73171   -3.87963   0.504038   -0.544846  -0.496944 
H -0.748942  3.04941   -4.42756  -0.528393    0.0958426  0.496858 
H -3.51058   3.49273   -1.51338   0.977251   -0.240808  -0.453874 
H -2.36114   4.85783   -1.34216  -0.425943    0.292023   0.752797 
H -3.02401   4.54534   -2.86271  -0.901645    0.302879  -1.01197  
H  0.658081  3.96701   -0.709044  0.210708    1.06457   -0.291671 
H  1.67927   2.4715     0.858194  0.00347752 -0.0228813 -0.507113 
H  1.64527   0.0179534  1.71857   1.05211    -0.129103   0.279024 
H  2.36456  -1.60154   -0.786828 -0.930683    0.598137  -1.46285  
H  3.69587  -3.91699   -0.580262 -0.1393      0.302443   0.115168 
H  4.80375  -5.36338    1.15655  -0.575969    0.63383   -0.272914 
H  3.89495  -2.4843     4.14249  -0.0556323  -0.0838857  1.17629  
H  2.62442  -1.11238    2.59381   0.48896    -0.936621  -0.138543 
H -0.951652 -0.649964  -0.324065 -0.112017   -0.182126  -0.106654 
H -2.07429   0.84024   -1.83692  -0.184661    0.331961  -0.0552164
36
Energy=-233.454123254 Properties=species:S:1:pos:R:3:forces:R:3
C  5.20045   2.84943  -3.00896    -0.254834   0.688694   -0.438518 
N  5.14767   2.4776   -1.62882     1.56018    1.1983     -0.484262 
C  6.23052   2.86803  -0.745824   -0.446797  -0.398794    0.0458798
C  4.09526   1.78542  -1.15322    -2.07138   -0.822738    1.08856  
C  2.76862   2.29713  -1.10715     0.594929  -0.540986    0.189986 
C  1.74306   1.5264   -0.599141   -0.305671   0.698661   -0.1007   
C  1.92497   0.225804 -0.102898    0.149513   0.585055   -0.181329 
C  0.89615  -0.588618  0.450396   -0.607258  -0.923723    0.528572 
C -0.44753  -0.42906   0.419213    0.535295   1.10665    -0.276788 
C -1.4639   -1.29219   0.951283    0.837519  -0.679415   -0.460091 
C -1.25233  -2.67997   1.09717     0.0112412  0.436136   -0.117129 
C -2.26864  -3.47671   1.54468     0.0416644 -0.686499    0.191255 
C -3.51286  -2.92136   1.84458     0.2717     0.0618059  -0.109137 
N -4.55055  -3.77012   2.30472    -0.544521   0.486131    0.636211 
O -4.27674  -4.90088   2.65717    -0.012076  -0.0601891  -0.230819 
O -5.66256  -3.26546   2.40149     0.153814  -0.360954   -0.123252 
C -3.72946  -1.54714   1.71257     0.28082   -0.454101   -0.15884  
C -2.71239  -0.76393   1.2286     -0.220039   0.0451162   0.482823 
C  3.22721  -0.276623 -0.132476    0.564999   0.884685   -0.558603 
C  4.26647   0.507975 -0.610725    0.329162  -0.853925   -0.388714 
H  5.59874   2.01481  -3.58178     0.473642  -0.0436314  -0.311434 
H  5.78287   3.78298  -3.2027     -0.34764   -0.76188     0.297578 
H  4.19051   2.99522  -3.40057    -0.0592045  0.19061     0.0956464
H  6.24611   2.12074   0.0548795   0.35698    0.227543   -0.0241915
H  7.20127   2.91944  -1.26091    -0.430843  -0.0641948   0.173225 
H  5.96908   3.84002  -0.298629    0.361595  -0.0245774  -0.0427889
H  2.58307   3.32401  -1.37719    -0.0207184 -0.031763   -0.279788 
H  0.76925   2.02355  -0.558762    0.213869  -0.443872    0.090482 
H  1.30417  -1.44979   0.986175   -0.2421    -0.00190747 -0.222446 
H -0.815964  0.516778 -0.00489664  0.0533661 -0.457106    0.0892214
H -0.311668 -3.11717   0.80559     0.073244   0.0543014   0.0950792
H -2.10615  -4.55241   1.68891    -0.223602   0.506225   -0.124481 
H -4.66448  -1.11514   1.98262    -0.494768   0.0538399   0.0856843
H -2.82824   0.295446  1.15974    -0.225473   0.416095   -0.121976 
H  3.44968  -1.29222   0.109475   -0.0674405 -0.361518    0.352061 
H  5.24478   0.02773  -0.739959   -0.289173   0.331931    0.313019 
36
Energy=-232.102505564 Properties=species:S:1:pos:R:3:forces:R:3
C  2.5337    -0.539096  5.66613   0.0570961  0.0710045    0.790349 
N  1.50921   -1.00572   4.78245   0.427859  -0.927598     0.999263 
C  0.547604  -2.00706   5.20356   0.258247   0.47441     -0.349073 
C  1.45512   -0.491512  3.53925  -0.627277   1.21742     -2.36859  
C  1.16152    0.872289  3.26036   0.21358   -1.02518     -0.191022 
C  1.11923    1.32217   1.95663  -0.305756   0.847925    -0.731691 
C  1.35072    0.4965    0.84506  -0.134624  -3.25871     -0.750778 
C  1.24391    0.569169 -0.620539 -0.191      3.89521     -0.595901 
C  1.13493   -0.163329 -1.75345   0.28306   -2.03022      1.77198  
C  0.929826   0.112089 -3.16444   1.35057    1.40421      0.540807 
C  1.8346    -0.318011 -4.15862  -0.327607   0.0170798    0.720046 
C  1.74603    0.194512 -5.42252   0.220464  -0.22498     -0.709199 
C  0.772604   1.14722  -5.72457  -0.757861  -0.217399     0.363998 
N  0.646983   1.63603  -7.05057   1.15007    0.562655    -0.263885 
O -0.255892   2.3966   -7.34069  -0.0813497 -0.355589     0.112486 
O  1.5729     1.34443  -7.79773  -0.495599   0.000722476 -0.266268 
C -0.133899   1.57243  -4.74975   0.350021  -0.398104    -0.231381 
C -0.0116941  1.07696  -3.47632  -0.483533  -0.0560769   -0.356153 
C  1.6255    -0.846074  1.11176   0.226617  -0.50957      2.46186  
C  1.63505   -1.30933   2.4193    0.896941  -0.718971    -0.244245 
H  2.10334    0.226028  6.30858   0.280712   0.614543     0.248379 
H  3.46724   -0.171407  5.17462  -0.99011   -0.271884     0.090013 
H  2.80818   -1.34841   6.3475    0.169102  -0.152992    -0.119244 
H  0.0625226 -2.36234   4.28799   0.0402512 -0.177335     0.325815 
H  1.01162   -2.83767   5.75593  -0.137182   0.27967     -0.171038 
H -0.214204  -1.50152   5.8177    0.0497705 -0.348768     0.125293 
H  0.874003   1.53128   4.06341   0.275316   0.0857029    0.0278127
H  0.836403   2.37269   1.84044   0.123309  -0.29934     -0.316134 
H  1.31992    1.65603  -0.710616 -0.418315   0.409207    -1.36394  
H  1.20183   -1.25508  -1.63586  -0.0113752  0.0634673    0.249508 
H  2.6254    -1.00599  -3.90898  -0.0424006 -0.127028     0.0459078
H  2.4261    -0.154175 -6.21008  -0.334489   0.301429     0.360972 
H -0.905046   2.26649  -4.98943  -0.257146   0.386813    -0.237185 
H -0.715999   1.34445  -2.71945  -0.193636   0.339002     0.305759 
H  1.93133   -1.52579   0.347622 -0.132502  -0.151271    -0.316529 
H  1.98585   -2.33512   2.58999  -0.451224   0.280538     0.0420041
36
Energy=-231.949999703 Properties=species:S:1:pos:R:3:forces:R:3
C  4.17801  -0.769064  -5.03262  -0.00279545 -0.128564   -0.453939 
N  3.94437   0.261573  -4.06824   0.474073    0.581532   -1.48004  
C  4.53609   1.57684   -4.22929   0.343523   -0.584161    0.603633 
C  3.11344   0.019711  -3.03677  -2.27315    -0.218384    1.90589  
C  1.72503  -0.251479  -3.18742   1.05441     0.151778    0.427268 
C  0.93748  -0.484333  -2.07863  -0.891283   -0.00190411  0.407045 
C  1.4283   -0.468064  -0.763429  1.51316     2.36873     0.0185709
C  0.783462 -0.420795   0.546975 -2.66849    -1.56846     1.04116  
C  0.444067  0.442903   1.53224   2.06898     0.9932     -2.17085  
C -0.389755  0.402621   2.71653   0.321649   -2.2297      0.610672 
C  0.155719  0.0118175  3.95819  -0.0801501   0.163436   -0.871816 
C -0.676338 -0.264611   5.00663  -0.206236    0.0899409   0.911554 
C -2.05908  -0.171853   4.8458    0.750462    0.578937   -0.481702 
N -2.8867   -0.443066   5.96443  -1.56325    -0.463512    0.335063 
O -2.91803   0.325705   6.90561   0.428226   -0.297654   -0.346277 
O -3.60635  -1.42791    5.85135   0.357723    0.402266    0.202345 
C -2.60856   0.223467   3.62325   0.330602   -0.262757    0.843147 
C -1.76424   0.463454   2.56892   0.173164    0.523074    0.0428079
C  2.78732  -0.188577  -0.608251  0.614161   -0.00345729 -1.57545  
C  3.57503   0.0798357 -1.71813   0.906057   -0.771651    0.195726 
H  5.05674  -0.487579  -5.60878  -0.150958    0.0905548  -0.345151 
H  3.31219  -0.989165  -5.70357   0.491851    0.250496    0.264877 
H  4.46219  -1.69897   -4.53352  -0.223929   -0.107716    0.154117 
H  5.59895   1.42463   -4.0126    0.275917    0.618468   -0.280948 
H  4.39183   2.00249   -5.23345  -0.0347436  -0.189843    0.314191 
H  4.12334   2.24291   -3.45529   0.0852655  -0.195727   -0.454641 
H  1.2692   -0.176269  -4.16128   0.0368199  -0.285564   -0.05303  
H -0.125375 -0.633441  -2.29122   0.2405      0.00462186  0.42487  
H  0.440525 -1.45603    0.623479 -0.782693   -0.0717727   0.82167  
H  0.919795  1.43417    1.49621  -0.106976   -0.00493992 -0.47136  
H  1.21982  -0.120731   4.06367   0.0602634   0.103556   -0.0413385
H -0.261653 -0.541515   5.98422  -0.259302    0.0598159  -0.471883 
H -3.66131   0.337312   3.51114  -0.504357   -0.0618897   0.0129989
H -2.14699   0.812421   1.63503  -0.276493   -0.0727147  -0.411993 
H  3.27964  -0.269762   0.33541  -0.056579    0.228008    0.490377 
H  4.65828   0.161079  -1.56193  -0.445413    0.311947   -0.117559 
36
Energy=-232.860515582 Properties=species:S:1:pos:R:3:forces:R:3
C  3.70463  -2.36823  -4.49764   0.525019  -0.314555   -0.507787 
N  2.82433  -2.97592  -3.54685  -0.0652587 -0.621819   -1.25121  
C  2.41355  -4.36173  -3.67186   0.257507   0.551015    0.233391 
C  2.37332  -2.22624  -2.5234   -0.674707   1.24576     2.46276  
C  3.21076  -1.69782  -1.50194  -0.782976  -0.406436   -0.480079 
C  2.67092  -0.9418   -0.481697  0.43424    0.147936    0.391356 
C  1.30179  -0.650049 -0.375576  0.770535  -0.266125   -1.04625  
C  0.666306  0.169227  0.605913 -0.662995   1.23729     2.21125  
C  1.06731   1.33028   1.1743    1.83503   -0.716635   -1.29227  
C  0.540242  2.25125   2.1625   -0.97132   -1.45004     1.00759  
C  0.985269  2.20799   3.50118  -0.0746425 -0.139022   -0.758608 
C  0.301656  2.89512   4.46476   0.121216   0.414642    0.771273 
C -0.837654  3.62631   4.12746   0.0441824  0.279456   -0.825058 
N -1.52407   4.38283   5.11214  -0.0549528 -0.716194    1.20759  
O -2.67299   4.7284    4.91622   0.318948   0.200816   -0.243644 
O -0.933021  4.5177    6.1766   -0.28605    0.381906   -0.27434  
C -1.28079   3.68318   2.80337   0.371838  -0.116933    0.511711 
C -0.606681  2.96036   1.85197   0.161842   0.460204   -0.102633 
C  0.472897 -1.17768  -1.36739   0.854587  -0.508793   -0.548194 
C  1.00721  -1.96669  -2.37553  -0.547346   0.42334    -0.629421 
H  4.72815  -2.57492  -4.1926    0.58069    0.413872   -0.0131831
H  3.55072  -1.27523  -4.67063  -0.055349  -0.887208    0.468516 
H  3.59458  -2.87983  -5.45719  -0.20431    0.105319   -0.109566 
H  1.73233  -4.55269  -2.83563   0.0313074 -0.128603   -0.352727 
H  1.93073  -4.57987  -4.63603   0.138438   0.0148429   0.239563 
H  3.31     -4.98554  -3.52933  -0.250271  -0.148468   -0.234507 
H  4.25272  -1.97202  -1.4711    0.0832204  0.201645   -0.181213 
H  3.3853   -0.622176  0.282889 -0.498534   0.129908   -0.0881365
H -0.23754  -0.31138   0.989632 -0.157035   0.460956   -0.150684 
H  2.05066   1.71157   0.861439 -0.0686826 -0.27754    -0.255767 
H  1.8275    1.59267   3.77142   0.10156    0.0289858  -0.0762627
H  0.655586  2.89142   5.50353  -0.316384  -0.00951438 -0.474003 
H -2.1242    4.27596   2.53672  -0.453768   0.250958    0.0276987
H -0.889696  3.01863   0.823889 -0.321042  -0.0888376  -0.375244 
H -0.559292 -0.916327 -1.44316  -0.434628   0.0384643   0.282013 
H  0.343933 -2.24703  -3.20372   0.250093  -0.190594    0.456065 
36
Energy=-231.861168807 Properties=species:S:1:pos:R:3:forces:R:3
C -0.398363   1.12299    5.5495    0.308876   0.332247     0.635576   
N -0.621615   1.6667     4.24548  -1.24412    0.80005      0.557351   
C -1.61256    2.70344    4.02118  -0.0478407 -0.373202     0.948822   
C  0.0930769  1.22265    3.19433   1.82429   -0.530572    -1.94948    
C  1.49846    1.40019    3.06277  -0.990031  -0.309262    -0.299165   
C  2.15915    0.919903   1.9507    0.951441   0.0443417   -0.670839   
C  1.51679    0.246618   0.899525 -3.08336   -0.146036    -1.25074    
C  1.83589   -0.248437  -0.448746  3.83588   -0.384518     0.108154   
C  1.30641   -0.631647  -1.63395  -2.10778    0.458547     2.18501    
C  1.85644   -1.11637   -2.87734   2.11079   -0.379814     0.718871   
C  2.74433   -2.21306   -2.84698  -0.355433   0.73237      0.142901   
C  3.42413   -2.56571   -3.97899   0.576317  -0.62193     -0.754894   
C  3.24925   -1.83698   -5.15577  -0.776864   0.598368     0.600211   
N  3.93761   -2.19576   -6.34267   0.733925  -1.38615     -0.809093   
O  5.07258   -1.78853   -6.49704  -0.427498   0.14765      0.000542673
O  3.38534   -3.00184   -7.08148   0.188704   0.730787     0.337852   
C  2.36528   -0.7555    -5.19858   0.463478  -0.732087     0.179359   
C  1.71622   -0.389832  -4.0466   -0.653264  -0.320357     0.109533   
C  0.135367   0.0817138  1.01628  -0.882714   0.785492     2.21703    
C -0.537292   0.59328    2.11637  -0.724878  -0.936609     0.081196   
H -0.598548   0.0539302  5.52914  -0.390832  -0.251911     0.210886   
H -0.987548   1.62601    6.35454   0.351116  -0.377531    -0.853193   
H  0.660556   1.2        5.809     0.133917   0.208325     0.191238   
H -1.13265    3.63547    4.3387   -0.335512   0.38089     -0.256464   
H -1.9733     2.77493    2.98432   0.326232  -0.192556     0.484101   
H -2.44274    2.49524    4.71439  -0.0766475  0.253031    -0.413607   
H  2.03079    1.99762    3.78494   0.0799703 -0.231851     0.151958   
H  3.22858    1.1483     1.91546  -0.242565  -0.245087    -0.288197   
H  2.9184    -0.323267  -0.315545  0.64506   -0.16052     -1.33375    
H  0.208412  -0.676194  -1.68521   0.0857508  0.492766    -0.0187676  
H  2.92661   -2.73582   -1.92258  -0.138917  -0.0451808    0.0247532  
H  4.09504   -3.43415   -3.97379  -0.245266   0.467376    -0.0490262  
H  2.19734   -0.225493  -6.10671   0.041426   0.261416    -0.422383   
H  0.998997   0.401352  -4.05495  -0.133172   0.500061    -0.0602272  
H -0.424825  -0.517102   0.332855 -0.0917855 -0.000135083 -0.364617   
H -1.59517    0.325073   2.23212   0.291308   0.43159     -0.0909025  
36
Energy=-233.011990141 Properties=species:S:1:pos:R:3:forces:R:3
C -4.08294   0.0643902 -2.31289    -0.17061    0.0773809  -0.442182  
N -3.27742  -0.988084  -1.77449    -0.422195  -0.484405   -0.26845   
C -3.6932   -2.37823   -1.82126    -0.93756    0.742943   -0.14441   
C -2.07595  -0.697626  -1.24065     2.66742    0.475016    0.573203  
C -0.989494 -0.160169  -1.98541    -0.39098   -0.306336    0.686663  
C  0.214363  0.105918  -1.36589     0.208974  -0.00795554 -0.771657  
C  0.451621 -0.128873  -0.00225986 -0.0461024 -0.529972   -0.768977  
C  1.71113   0.0477184  0.642241    1.01647    0.613824    1.16574   
C  2.92469   0.364394   0.133436    0.0569965  0.405059   -2.17038   
C  4.18619   0.814328   0.697358   -0.627777  -1.64799     0.401308  
C  5.44511   0.67794    0.0740437  -0.926101  -0.121861   -0.0226123 
C  6.58547   0.886976   0.797813    0.755496   0.0617764   0.00101618
C  6.50457   1.22226    2.14966    -0.598261   0.641694   -0.288854  
N  7.70014   1.48599    2.86596     0.569707  -0.870658    0.824249  
O  7.799     2.47159    3.57068    -0.240517  -0.115389   -0.35201   
O  8.53719   0.59382    2.8029      0.0899995  0.500519   -0.176635  
C  5.26278   1.36904    2.77355     0.4412     0.125872   -0.422214  
C  4.12683   1.12163    2.04522     0.413968   0.687991    0.455054  
C -0.606397 -0.66943    0.730911   -0.841045   0.139078   -0.761038  
C -1.8069   -0.970209   0.104263   -0.442202   0.35951     0.831031  
H -5.12412  -0.174932  -2.10788    -0.229216  -0.109712   -0.343593  
H -3.92318   0.259716  -3.40127    -0.192798  -0.230472    0.50121   
H -3.90351   0.997816  -1.77334     0.301459  -0.0845916  -0.0607922 
H -3.96515  -2.55357   -2.86773     0.0299171 -0.500735    0.0633689 
H -2.93485  -3.09906   -1.48119    -0.248887   0.650497   -0.145659  
H -4.60942  -2.45367   -1.21469     0.113946  -0.476179   -0.0355353 
H -1.07593  -0.0544902 -3.05461    -0.141053   0.271852    0.00405746
H  1.00411   0.469607  -2.03005    -0.0866981 -0.0652075   0.499876  
H  1.61755  -0.07214    1.72485     0.167461   0.123352   -0.103812  
H  3.01487   0.339301  -0.962676   -0.31721    0.0077177   0.169691  
H  5.50824   0.35753   -0.952774   -0.0564022  0.10451    -0.10998   
H  7.56851   0.81157    0.315875   -0.451721  -0.025956    0.32406   
H  5.19811   1.66768    3.79357     0.116951   0.0789704   0.512045  
H  3.16152   1.26993    2.47723    -0.259392  -0.0800813   0.340356  
H -0.567061 -0.773103   1.79259     0.289925  -0.206678    0.397565  
H -2.65003  -1.26585    0.741581    0.38684   -0.203386   -0.361701  
36
Energy=-232.554808371 Properties=species:S:1:pos:R:3:forces:R:3
C -1.24214  -4.93751   1.5657     -0.510067   -0.371771    0.454797 
N -1.66046  -3.9047    0.668028   -1.05428    -1.85712     0.594091 
C -2.79834  -4.10949  -0.208489    0.676142    0.335481   -0.331743 
C -0.986367 -2.73929   0.65122     0.992062    2.64767     0.0110287
C -0.956883 -1.82772   1.74306    -0.00845113 -0.320472   -1.0885   
C -0.246027 -0.649092  1.64616     0.0303216   1.02261     0.345548 
C  0.473718 -0.271194  0.501577    1.10797    -1.72787    -1.51338  
C  1.33469   0.833359  0.0896655  -0.373622    2.3335      1.99229  
C  2.58844   1.04744  -0.373132   -1.37788    -2.06348     0.359154 
C  3.24583   2.3082   -0.576767   -0.598769    0.443658   -0.808971 
C  2.6544    3.38878  -1.26564     0.0632802  -0.696029    0.323815 
C  3.36943   4.53585  -1.46794     0.0149087   0.745859   -0.369707 
C  4.68207   4.63285  -1.00533    -0.0576768  -0.478099    0.0645868
N  5.42053   5.82278  -1.22464     0.0781637   0.763216    0.690634 
O  5.11254   6.52978  -2.16438     0.0949347  -0.133863   -0.0476496
O  6.26412   6.11545  -0.386007   -0.0896485  -0.216017   -0.505961 
C  5.2733    3.57214  -0.313835   -0.441775    0.315859   -0.291395 
C  4.55745   2.41355  -0.148678    0.088073    0.251848    0.356054 
C  0.437028 -1.15518  -0.578409   -0.825862   -1.64879     0.626166 
C -0.304485 -2.32476  -0.497119    0.505059   -0.623781   -0.507757 
H -0.81519  -4.48408   2.45759     0.426015   -0.0473909  -0.0523858
H -0.543724 -5.6899    1.1248     -0.257257    0.566307    0.134454 
H -2.12743  -5.4691    1.92384    -0.0166375  -0.253935   -0.0674376
H -2.38323  -4.10209  -1.22211    -0.565497   -0.257021   -0.293765 
H -3.33132  -5.04988  -0.00377124  0.371837    0.4702     -0.0115764
H -3.47289  -3.24429  -0.111075   -0.0335135  -0.341205   -0.0125421
H -1.57174  -2.01213   2.60896     0.209693   -0.13285     0.14843  
H -0.324055  0.009187  2.5166      0.333184    0.00766612 -0.351408 
H  0.754924  1.69362   0.434612    0.490586    0.818945   -0.342233 
H  3.19135   0.150601 -0.579044   -0.0885925   0.392423    0.130355 
H  1.66364   3.2902   -1.67756    -0.112093   -0.0183992   0.164579 
H  2.90941   5.39227  -1.9771      0.352757   -0.399916    0.174508 
H  6.25936   3.66037   0.0782592   0.488834    0.142731    0.0569603
H  4.96106   1.60134   0.415112    0.339851   -0.343854    0.099939 
H  1.04426  -1.01788  -1.44552     0.094498    0.306947   -0.325957 
H -0.196847 -3.04975  -1.31396    -0.346539    0.366953    0.194974 
36
Energy=-231.851907134 Properties=species:S:1:pos:R:3:forces:R:3
C  6.01681   1.15624    3.11837   0.538291    -0.0954286  0.2236   
N  5.38765   1.68103    1.94532   1.32056      0.611728   0.0751849
C  5.87558   2.87434    1.27814  -0.437034     0.0951861  1.11044  
C  4.35057   1.00992    1.40964  -1.84805     -1.64017   -1.56927  
C  4.45528  -0.297715   0.859135 -0.499134     0.976493   0.219633 
C  3.34529  -0.917574   0.322856 -0.46243     -0.853762  -0.717223 
C  2.0737   -0.324351   0.277697 -1.32468      3.06038    0.417687 
C  0.745159 -0.593613  -0.294272  0.0377065   -3.7146    -1.02056  
C -0.48082  -0.0662342 -0.519555  1.9118       1.81405    1.66821  
C -1.7128   -0.515494  -1.13457   0.265339    -2.18964    0.308364 
C -2.66027  -1.23543   -0.375645  0.734075     0.397539  -0.241091 
C -3.69602  -1.86545   -1.00673  -0.812313    -0.422227  -0.0338054
C -3.80875  -1.80626   -2.39605   0.249691     1.01506    0.194425 
N -4.92141  -2.42431   -3.02212  -0.0723666   -1.27748   -0.758474 
O -5.59652  -1.81822   -3.83124   0.317977     0.0722449  0.423956 
O -5.04979  -3.61578   -2.76809  -0.345152     0.472697   0.0983861
C -2.88123  -1.0881    -3.15551  -0.659988    -0.188953   0.518753 
C -1.82658  -0.490232  -2.51338  -0.173528     0.460525   0.0866733
C  1.96766   0.964523   0.803724  2.15729      0.740813   1.12215  
C  3.08849   1.60423    1.31254  -0.546715     0.478803   0.886444 
H  6.90395   1.75604    3.30966   0.329248    -0.322994  -0.0268518
H  6.26933   0.0686775  3.07706  -0.098218     0.76706   -0.169489 
H  5.37952   1.32107    3.99088  -0.288301    -0.199711   0.139387 
H  6.42114   3.41127    2.06164   0.144397     0.25957   -0.487664 
H  6.51995   2.67706    0.408549 -0.178467    -0.0522486  0.198249 
H  5.00332   3.48335    0.992909  0.409977    -0.124034  -0.172595 
H  5.42321  -0.763762   0.771174 -0.0326683   -0.1415     0.242308 
H  3.53504  -1.89943   -0.12104  -0.397872     0.199374   0.0600728
H  0.914591 -1.64214   -0.553202 -1.09906     -0.450569  -0.88176  
H -0.657463  0.943578  -0.120432  0.237478     0.0539322 -0.121464 
H -2.53741  -1.33353    0.690322  0.000502889  0.136675   0.0544067
H -4.45406  -2.40384   -0.423777  0.375496     0.169031  -0.359293 
H -2.99016  -1.00512   -4.21148  -0.107052    -0.0863971 -0.491952 
H -1.12638   0.105118  -3.05718   0.38732      0.0186635 -0.350612 
H  1.02619   1.45287    0.924577 -0.252669     0.137618  -0.208444 
H  2.93371   2.557      1.83475   0.218549    -0.17774   -0.437787 
36
Energy=-233.091397286 Properties=species:S:1:pos:R:3:forces:R:3
C  5.94128   1.49619  -2.79568     0.660735   0.332554  -0.216255  
N  5.62644   0.261691 -2.14388     0.396619  -0.0222577 -0.419735  
C  6.54686  -0.859525 -2.09635     0.33816    0.931211  -0.4172    
C  4.42727   0.142675 -1.54329    -2.15988   -0.300732   1.60712   
C  4.02379   0.921463 -0.423196   -0.0400665 -0.661953  -0.548652  
C  2.77807   0.736039  0.140446    0.271493   0.492197   0.475006  
C  1.84818  -0.20488  -0.329532    0.649384   0.349      0.0672779 
C  0.548707 -0.427553  0.209985   -1.24809   -0.595804   0.774106  
C -0.233624  0.389959  0.952641    0.724689   1.88679   -0.180729  
C -1.62129   0.297756  1.36636     0.952009  -0.450047   0.54307   
C -2.43826   1.34403   1.8458      0.904672  -0.292776  -0.178189  
C -3.65301   1.05464   2.40132    -0.594582   0.373407   0.143676  
C -4.07755  -0.270365  2.50411     0.121693  -0.43999   -0.636744  
N -5.3611   -0.567923  3.03043     0.0691893  0.627381   1.11774   
O -5.71501  -1.7237    3.15978     0.0191148  0.0791914 -0.353823  
O -5.98441   0.397962  3.45371    -0.362526  -0.348609  -0.223807  
C -3.28019  -1.3126    2.02371    -0.0302304  0.455906   0.0216399 
C -2.04802  -1.01162   1.50098    -1.03975   -0.429132  -0.290838  
C  2.24384  -0.981975 -1.41982     1.05792    0.439909  -0.20827   
C  3.50831  -0.82223  -1.96751    -0.484509  -0.142591  -0.817503  
H  6.954     1.77112  -2.50902     0.167426   0.556711   0.2016    
H  5.2295    2.33693  -2.60914     0.514235  -0.981804   0.158469  
H  5.9951    1.33376  -3.87518    -0.236725   0.0589983 -0.308842  
H  6.97133  -0.852087 -1.08661     0.134124  -0.467356  -0.00805287
H  6.08598  -1.8315   -2.32696     0.0901963  0.47113    0.0769755 
H  7.35587  -0.627855 -2.80692    -0.233166  -0.404628   0.1635    
H  4.73006   1.58652   0.0466014  -0.032165   0.220713  -0.176591  
H  2.57811   1.34487   1.02725    -0.251254  -0.335996  -0.29292   
H  0.193029 -1.44076   0.00490456 -0.179702   0.35035   -0.347543  
H  0.213519  1.348     1.25669    -0.0910315 -0.138333  -0.404959  
H -2.08297   2.36103   1.82372     0.0235058  0.068138  -0.153011  
H -4.30825   1.86252   2.75105     0.305802  -0.485504  -0.0927973 
H -3.6213   -2.3206    2.06129    -0.262795  -0.431589   0.178339  
H -1.43358  -1.77819   1.08232     0.11661   -0.40379    0.132859  
H  1.56956  -1.63822  -1.92394    -0.344193  -0.373271   0.0737894 
H  3.72615  -1.35583  -2.90145     0.0730857  0.0125748  0.541291  
36
Energy=-232.137865751 Properties=species:S:1:pos:R:3:forces:R:3
C  6.00107  -0.659847    3.12159    0.155886  -0.385015   0.261486 
N  5.77237  -0.351437    1.74351    1.54145    0.0206127  0.337597 
C  6.86068   0.0181209   0.856718  -0.199751   0.607531   0.955227 
C  4.53048  -0.466644    1.23626   -2.56597   -0.781501  -1.41885  
C  3.82524  -1.69884     1.14541    0.334357   1.06625   -0.321368 
C  2.55538  -1.73542     0.606898  -0.760847  -0.586665  -0.554755 
C  1.88767  -0.600033    0.121142   0.407281   2.30595    1.09136  
C  0.584034 -0.27878    -0.454096  -1.82768   -2.55878   -0.650523 
C -0.45954   0.559402   -0.253321   3.15799    0.155459   0.810684 
C -1.69564   0.638016   -0.992849  -0.658049   0.427161  -0.465035 
C -2.03157   1.5836     -1.98532    0.736743  -0.452545   1.00845  
C -3.28986   1.58759    -2.51884   -0.900626   0.163358  -0.59286  
C -4.2408    0.668112   -2.07531    0.876857  -0.431803   0.672739 
N -5.54729   0.648487   -2.62678   -0.91165    0.460607  -1.49933  
O -6.39365   1.36811    -2.1332     0.251085  -0.397961   0.109014 
O -5.70515  -0.00231072 -3.65252    0.0645453  0.174225   0.806485 
C -3.91517  -0.278244   -1.10002   -0.189998   0.672644  -0.554512 
C -2.65996  -0.248625   -0.547157   0.0218944 -0.327573  -0.491191 
C  2.58023   0.609966    0.194689   1.63396   -0.338722   1.07594  
C  3.87014   0.645103    0.703856   0.0472501  0.827093   0.504893 
H  6.81227  -0.0262277   3.47352    0.325109  -0.230294   0.114559 
H  6.21538  -1.73689     3.32727    0.0551394  0.532489  -0.0940936
H  5.13977  -0.366272    3.72703   -0.177979  -0.164245  -0.183123 
H  7.69642   0.223795    1.53424    0.191215  -0.0708387 -0.495996 
H  7.12831  -0.750916    0.116938  -0.150413   0.142844   0.238343 
H  6.58392   0.962377    0.361878   0.24432   -0.340664  -0.183492 
H  4.32272  -2.6189      1.40587   -0.101947   0.0141497  0.279734 
H  2.1145   -2.73407     0.533247  -0.233247   0.421579  -0.0139182
H  0.453181 -1.11346    -1.14788   -0.818121   0.288652  -0.637699 
H -0.341312  1.30035     0.55119   -0.100232  -0.0938928 -0.328331 
H -1.31682   2.3334     -2.28187    0.127485  -0.0912438 -0.101686 
H -3.55278   2.2998     -3.31128    0.0651139 -0.318795   0.435897 
H -4.62589  -1.0088     -0.791805  -0.419559  -0.254379   0.150124 
H -2.36289  -0.986104    0.165805  -0.036081  -0.24242    0.398968 
H  2.11785   1.54389    -0.0365371 -0.213902   0.204909  -0.340629 
H  4.32312   1.63142     0.866406   0.0283797 -0.418184  -0.324124 
36
Energy=-233.616210449 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8008     0.654225   0.71183   -0.656083    0.57992    -0.66687   
N  6.07932   -0.0739851 -0.305099   1.36976     0.23195     0.202599  
C  6.81878   -0.609863  -1.41143    0.364664   -0.273445   -0.195062  
C  4.72409   -0.11988   -0.250585  -1.14056    -1.1236     -0.0643895 
C  3.90516    0.999482  -0.0941255 -0.104247   -0.0486059   0.19039   
C  2.53557    0.887723   0.0327866  0.551277    0.694674   -0.136493  
C  1.91011   -0.348628  -0.0308314  0.115357   -0.576933    0.135604  
C  0.506061  -0.510735   0.141304  -0.865602    0.00174193 -0.456836  
C -0.398596   0.446851   0.413842   0.117662    0.55123     0.0362987 
C -1.8334     0.337835   0.387006  -0.0439167   0.115277    0.466089  
C -2.52279   -0.874268   0.350335  -0.17092    -0.67641    -0.0296199 
C -3.89819   -0.948333   0.32951    0.135644    1.07754    -0.436771  
C -4.62776    0.247149   0.28108   -0.0119741  -0.441813   -0.0196048 
N -6.06333    0.203075   0.15742    0.539487    0.679574    0.0690435 
O -6.64624   -0.839547   0.0202277  0.16465    -1.05173    -0.0341463 
O -6.63061    1.26972    0.187777  -0.344496    0.845943    0.0439743 
C -3.96773    1.4796     0.338298  -0.281912    0.127518    0.237177  
C -2.59908    1.51701    0.453954   0.3598      0.36465    -0.265181  
C  2.70454   -1.49523   -0.247247   0.354399    0.126458    0.25419   
C  4.08274   -1.38063   -0.313512  -0.499519   -0.413372   -0.242295  
H  7.21348   -0.0493349  1.3969     0.678222   -0.491465    0.613821  
H  6.06658    1.24596    1.2406    -0.0108599   0.272631    0.30579   
H  7.56725    1.32435    0.315047   0.0211862  -0.157759   -0.0986222 
H  7.75327   -1.19927   -1.18312   -1.02871     0.498135    0.246708  
H  6.13362   -1.21101   -1.99018   -0.0201854  -0.44165    -0.151776  
H  7.11149    0.210601  -2.06899    0.305469    0.215755   -0.115498  
H  4.33626    1.98154   -0.0584939  0.222402    0.206516   -0.00249865
H  1.992      1.82953    0.120122  -0.0618685  -0.489054    0.0552063 
H  0.107393  -1.4774    -0.106447   0.0683495  -0.423395    0.0393669 
H -0.0470363  1.45182    0.623659   0.00555513 -0.052007   -0.00790412
H -2.00256   -1.82157    0.341046   0.226671    0.125571    0.0190296 
H -4.40145   -1.87999    0.227219  -0.289875   -0.426932    0.151331  
H -4.54459    2.40326    0.326396   0.0774072  -0.323802   -0.00312932
H -2.07256    2.48249    0.522652  -0.391055   -0.557      -0.0536066 
H  2.24016   -2.49141   -0.274695   0.214637    0.606445    0.002203  
H  4.64323   -2.32089   -0.387857   0.0291782   0.647449   -0.0885187 
36
Energy=-232.770327973 Properties=species:S:1:pos:R:3:forces:R:3
C  5.26889   -0.343932  -3.95847    1.23646     -0.134231    0.54922  
N  5.34617   -0.103404  -2.53589    0.54486     -0.439315   -0.823395 
C  6.61015    0.210477  -1.93193    0.0630199    0.52246     0.377745 
C  4.23137   -0.341368  -1.79948   -1.18194      0.579552    1.32247  
C  3.49809   -1.52814   -1.84411   -0.066186     0.217031    0.122245 
C  2.32735   -1.68799   -1.13124   -0.205186    -0.547007    0.037828 
C  1.85066   -0.681632  -0.3043    -0.84694      2.37181     0.665414 
C  0.499755  -0.464544   0.246659  -0.0121441   -1.64319     0.129616 
C  0.0280855  0.372408   1.1883     0.845358     0.417418   -1.15127  
C -1.32373    0.437281   1.68763   -0.370675    -0.500812    0.770974 
C -2.49637    0.200175   0.970346   0.126158    -0.227872   -0.480095 
C -3.74394    0.22372    1.554      0.266777     0.783258    1.18319  
C -3.83689    0.560932   2.911      0.629099    -0.471943   -0.0463005
N -5.12132    0.68347    3.55466   -0.541521     0.422469   -0.281478 
O -5.58243   -0.196172   4.23236    0.488923    -0.698199    0.245595 
O -5.70923    1.7165     3.33627   -0.0671947    0.621016   -0.246794 
C -2.67866    0.783255   3.66395   -0.492111    -0.264276    0.263499 
C -1.44475    0.659051   3.07233    0.492401     0.559831   -0.117669 
C  2.60016    0.509237  -0.19143    0.800318     0.00630788 -0.609405 
C  3.74126    0.684591  -0.95569   -0.0974456    0.204061    0.640207 
H  4.58576   -1.14014   -4.14287   -0.628989    -0.377014   -0.375222 
H  6.25973   -0.683566  -4.22627    0.336391    -0.139458   -0.596755 
H  5.02915    0.537067  -4.55874   -0.155354     0.114979    0.221674 
H  7.47843   -0.500324  -2.04875   -1.08497      0.287766   -0.293749 
H  6.87406    1.18426   -2.31646    0.773493     0.409624   -0.214462 
H  6.45648    0.353438  -0.860863  -0.0325146   -0.206368    0.0081644
H  3.83329   -2.34584   -2.45284    0.141761    -0.158745   -0.157205 
H  1.85316   -2.66668   -1.21723   -0.240465     0.416004    0.145162 
H -0.184097  -1.21874   -0.0972592 -0.449196    -0.345118   -0.107628 
H  0.664693   1.18037    1.534     -0.000169571 -0.255363    0.408224 
H -2.47835   -0.0198248 -0.0876629  0.311005     0.0450683  -0.0320315
H -4.62906    0.113123   0.974312  -0.396842    -0.236785   -0.253965 
H -2.75958    1.01918    4.72406   -0.0237853   -0.093623   -0.280581 
H -0.526747   0.809859   3.66276   -0.612305    -0.0782501  -0.317338 
H  2.2333     1.33513    0.434738   0.335268    -0.545847   -0.508414 
H  4.22114    1.66902   -0.889497   0.114632    -0.615234   -0.197477 
36
Energy=-232.430207657 Properties=species:S:1:pos:R:3:forces:R:3
C  4.97602   3.26599  -2.47309    0.465609  -0.553707    0.828392  
N  4.37575   3.53579  -1.18782    1.72273    0.633396   -0.393525  
C  4.80051   4.71119  -0.48175   -0.39806    0.443735    0.464659  
C  3.56882   2.601    -0.625014  -1.48054   -0.486913    0.792151  
C  3.90904   1.25558  -0.476049  -0.0942008  0.222334    0.0707658 
C  3.01954   0.331631  0.0333619  0.539992  -0.106272    0.0972273 
C  1.75586   0.714423  0.458094  -0.506341   1.01948    -1.70886   
C  0.752748 -0.301787  0.699719  -1.02907   -1.69341     1.20937   
C -0.153297 -0.990726 -0.0172843  0.441223   0.960129   -2.07337   
C -1.01733  -2.13363   0.229612   0.639073  -0.389013    2.0228    
C -2.25415  -2.44731  -0.334026   0.151304   0.560143   -0.539433  
C -3.0293   -3.49676   0.108053   0.712516  -0.331957    1.18003   
C -2.57986  -4.23752   1.20945    0.493181   0.168298   -0.554168  
N -3.39264  -5.29242   1.76203   -0.568525   0.0892204   0.441658  
O -3.48236  -6.36703   1.23021    0.438908  -0.200755   -0.733273  
O -3.99556  -5.01017   2.77064   -0.0544574  0.382077    0.541729  
C -1.33401  -3.96255   1.78402   -0.204345  -0.651007    0.0298812 
C -0.543404 -2.96928   1.25835    0.0866356  0.204246    0.397811  
C  1.40177   2.07841   0.375461   0.0385945 -0.377715   -0.285212  
C  2.27757   2.98828  -0.192041  -0.136309   0.0880209   0.420263  
H  4.27805   3.52397  -3.23528   -0.421068   0.401685   -0.886489  
H  5.13537   2.19739  -2.51224    0.248693  -0.352687   -0.391462  
H  5.93581   3.76646  -2.62238   -0.228526   0.0760108   0.144949  
H  5.90154   4.9432   -0.399801  -0.904893  -0.678039   -0.443975  
H  4.28342   5.53108  -0.957339   0.212077   0.931253   -0.171216  
H  4.40628   4.67043   0.535182   0.119662  -0.121516    0.0744421 
H  4.88133   0.910034 -0.770661   0.262504  -0.00918171 -0.095946  
H  3.40175  -0.685273  0.132894  -0.525477   0.131373   -0.0507056 
H  0.849638 -0.585156  1.73174   -0.304462  -0.404754    0.783631  
H -0.254955 -0.773751 -1.07567    0.197476   0.717329   -0.259817  
H -2.66292  -1.87687  -1.15599    0.18585    0.262801    0.00881492
H -4.00135  -3.67249  -0.286851  -0.356776  -0.172122   -0.340563  
H -0.981467 -4.56051   2.62318   -0.14387    0.11613    -0.222777  
H  0.448804 -2.76083   1.68981   -0.690731  -0.221829   -0.238399  
H  0.397472  2.40736   0.678713   0.550765  -0.279785   -0.168267  
H  1.90152   4.01211  -0.310849   0.540862  -0.377002    0.0488878 
36
Energy=-232.995772626 Properties=species:S:1:pos:R:3:forces:R:3
C  2.32093     4.97555    2.1804    -0.54287     0.205747   0.723331  
N  1.52523     3.97863    2.85938   -0.108134    1.16748   -0.621146  
C  0.979049    4.24984    4.15787   -0.0356315   0.271266   0.266198  
C  1.4407      2.75589    2.27672   -1.26571    -1.46161   -0.397741  
C  2.53967     2.01892    1.83261   -0.165866    0.19463    0.170326  
C  2.39132     0.813977   1.1765     0.433898    0.0369206  0.286123  
C  1.1354      0.264123   0.966384  -0.762967    1.62308   -0.780754  
C  0.990304   -0.82887    0.0277542  0.134989   -1.70661   -0.136507  
C  0.827444   -0.980713  -1.29892    0.322249    1.2086     0.754365  
C  0.857623   -2.21185   -2.04417   -0.585745   -0.267607  -0.31242   
C  1.03045    -3.47516   -1.4785     0.0162046  -0.360579   0.39561   
C  1.027      -4.63243   -2.22572    0.226641    0.576278  -1.02276   
C  0.906142   -4.52476   -3.6177     0.225245    0.520873  -0.46861   
N  1.00874    -5.68586   -4.46677   -0.323473   -0.230167   0.834806  
O  1.32146    -5.6198    -5.62586    0.188343    0.858765  -0.50777   
O  0.742964   -6.73043   -3.92023   -0.133478   -0.821433   0.491293  
C  0.709651   -3.27451   -4.21448   -0.147469   -0.194668  -0.203725  
C  0.623529   -2.14923   -3.43071    0.283658    0.625668  -0.00964694
C  0.00649532  0.956215   1.45551    0.257431    0.0808317 -0.357459  
C  0.159963    2.19269    2.05928   -0.22953    -0.468425   0.17014   
H  3.30328     4.95193    2.59156    1.21964     0.22095    0.0213416 
H  1.86513     5.91665    2.455      0.0131733   0.571707  -0.129732  
H  2.3408      4.90372    1.09026   -0.130875   -0.380624   0.288153  
H  0.54647     5.2751     4.34366    0.390281   -0.917592  -0.685583  
H  0.2336      3.49273    4.34991   -0.435946   -0.015221   0.103358  
H  1.75502     4.0899     4.90855    0.254121    0.195577   0.315358  
H  3.53481     2.38944    1.98743    0.183792    0.212231   0.0564631 
H  3.31884     0.310297   0.900644  -0.488314   -0.0671031 -0.251441  
H  1.11994    -1.73404    0.592214  -0.00179088 -0.837334   0.0784448 
H  0.739724   -0.0940611 -1.91839   -0.104579    0.0541049  0.0720423 
H  1.17208    -3.60483   -0.414907   0.0129012   0.241108   0.0153483 
H  1.23398    -5.57783   -1.78402   -0.0900453  -0.482918   0.194965  
H  0.590648   -3.20338   -5.29467    0.0508774  -0.121706   0.288868  
H  0.446158   -1.16343   -3.88988    0.094351   -0.634111   0.221891  
H -1.00348     0.558878   1.27984    0.61407     0.162448   0.036946  
H -0.765087    2.71695    2.32985    0.630565   -0.0605664  0.0999217 
36
Energy=-232.847820863 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57411   -0.533011  -1.56821    0.833872     0.101303    0.892197  
N  6.05099   -0.0463489 -0.312333   1.23616     -0.24945    -1.36722   
C  6.9454     0.516364   0.658164   0.259452     0.367076    0.426771  
C  4.73533   -0.262634  -0.0593929 -1.46492      0.93618     0.630914  
C  4.10793   -1.5048    -0.166586  -0.0777582    0.17467     0.0653549 
C  2.74981   -1.6538     0.0275621 -0.00774984  -0.591482    0.130837  
C  1.95493   -0.572869   0.379067  -1.24706      2.39438    -0.720355  
C  0.492512  -0.461075   0.232473   0.213755    -1.725       0.863651  
C -0.399304   0.545022   0.278133   0.983154     0.404412   -0.0421231 
C -1.83505    0.454365   0.23716   -0.257938     0.140504    0.0879039 
C -2.54765   -0.726195   0.447567   0.000846273 -0.506539    0.0791867 
C -3.92337   -0.783191   0.40524   -0.214287     1.11598    -0.749257  
C -4.62733    0.38294    0.0760294  0.510291     0.292795    0.456727  
N -6.0621     0.364631  -0.0662466 -0.292117    -0.526882   -0.405536  
O -6.79446    0.79716    0.783598   0.303408     0.496901    0.685975  
O -6.47039   -0.144677  -1.08329    0.0434538   -0.303801   -0.618041  
C -3.94416    1.58828   -0.119608  -0.489353     0.0181385   0.30802   
C -2.5782     1.63042    0.0230498  0.599559     0.200076   -0.342595  
C  2.56866    0.686394   0.553026   0.84627      0.0582679  -0.28963   
C  3.92091    0.839088   0.297951  -0.443489     0.281846    0.562895  
H  6.14094   -1.48236   -1.78206   -0.346865    -0.623949   -0.528511  
H  7.62812   -0.680615  -1.37819    0.473472    -0.170581   -0.400366  
H  6.46549    0.155836  -2.40942   -0.255515     0.100441    0.101202  
H  8.01638    0.699939   0.354645  -1.39064     -0.256755   -0.191079  
H  6.49036    1.43839    0.987673   0.267751     0.662737    0.236032  
H  6.96916   -0.12666    1.53975    0.194585    -0.253604    0.173276  
H  4.68012   -2.37745   -0.416827   0.193508    -0.167829   -0.0605766 
H  2.37154   -2.67394   -0.0519705 -0.283048     0.412081   -0.0714899 
H  0.0808499 -1.4522     0.178102  -0.439158    -0.475172   -0.188365  
H -0.0330989  1.5665     0.286262  -0.0273752    0.00432068  0.0688829 
H -2.04656   -1.65986    0.660335   0.219073     0.131488   -0.00868333
H -4.44271   -1.70724    0.495425  -0.249808    -0.407331    0.241697  
H -4.50183    2.49505   -0.349443   0.11461     -0.266516    0.0810699 
H -2.03412    2.57976   -0.106658  -0.401243    -0.548348    0.0433788 
H  1.96028    1.56698    0.804449   0.43541     -0.602544   -0.146358  
H  4.31248    1.86206    0.36098    0.159688    -0.617817   -0.00578371
36
Energy=-232.649860957 Properties=species:S:1:pos:R:3:forces:R:3
C  3.1885    -4.87825   1.51224    -0.243398   -0.575936    -0.473602   
N  2.68164   -4.60722   0.186508    0.488866   -0.498176     1.4028     
C  2.72119   -5.6348   -0.814161   -0.00115349 -0.341375    -0.437699   
C  2.33156   -3.32555  -0.0900438  -1.34053     1.06991     -0.983476   
C  3.1422    -2.21744   0.16107    -0.0761004  -0.255955    -0.0796198  
C  2.70539   -0.928678 -0.0684322   0.483173   -0.0996799    0.0113425  
C  1.44777   -0.683913 -0.599731   -0.913195   -1.28323      1.25597    
C  0.925498   0.662577 -0.566677   -0.1167      1.95849     -0.52242    
C  0.378363   1.4814    0.349738    1.75901    -1.7938       0.20625    
C  0.182919   2.91056   0.249145   -1.26519     0.732863    -0.928335   
C  1.12964    3.91255   0.0357335   0.482202   -0.383657    -0.119368   
C  0.790135   5.24031  -0.103661   -1.19579    -0.0383298    0.674654   
C -0.556801   5.6005    0.0371333  -0.560976   -0.422533    -0.0513221  
N -0.969711   6.98179   0.00238262  0.905834    7.57091e-05 -0.0983186  
O -2.10347    7.31643  -0.217331   -0.766202   -0.620565    -0.0459723  
O -0.0783954  7.77632   0.188774    0.689641    0.586545     0.173728   
C -1.53379    4.61759   0.230084   -0.223046    0.306425    -0.289859   
C -1.17159    3.29276   0.270186   -0.139323   -0.295638     0.533828   
C  0.625503  -1.78576  -0.919856    0.143028    0.208589     0.360647   
C  1.04775   -3.07228  -0.630831   -0.144114    0.194481    -0.467736   
H  4.24999   -4.94327   1.45189     1.17413     0.0214479    0.467551   
H  2.80565   -5.86021   1.75307    -0.0666444  -0.390671     0.474425   
H  2.87329   -4.18111   2.29236    -0.0200426   0.0869238   -0.496751   
H  3.17485   -6.63188  -0.544311   -0.515904    1.30955      0.259757   
H  1.70118   -5.76833  -1.14209    -0.451764   -0.636563    -0.271449   
H  3.26063   -5.26455  -1.68774     0.299623   -0.0259731   -0.113463   
H  4.13175   -2.35189   0.553844    0.208346   -0.168527     0.128333   
H  3.43254   -0.141365  0.135236   -0.549314    0.0635239   -0.000367262
H  1.12568    1.09953  -1.5278     -0.0752682   0.695517    -0.568883   
H  0.200795   1.09996   1.35002    -0.203433   -0.159319     0.0013551  
H  2.18467    3.68896  -0.0352287  -0.0293658  -0.328834     0.0386902  
H  1.53363    5.99604  -0.191916    0.307335    0.35373     -0.23585    
H -2.58111    4.90464   0.312338    0.305575    0.0374365   -0.0516465  
H -1.93663    2.5103    0.398883    0.445927    0.52201     -0.0759295  
H -0.38681   -1.6223   -1.31644     0.583899   -0.00101802   0.246466   
H  0.321574  -3.87316  -0.817994    0.620856    0.172272     0.0762765  
36
Energy=-232.473471852 Properties=species:S:1:pos:R:3:forces:R:3
C  5.41524   0.600628  3.58201    0.661136   -0.266004 -0.958134   
N  5.08041  -0.620691  2.88805    0.402644   -0.550277  0.900482   
C  5.88612  -1.79704   3.05454    0.167894   -0.415056  0.851947   
C  4.07184  -0.607404  1.98012   -1.57326    -0.581043 -0.567102   
C  3.96191   0.317448  0.940571   0.0171098  -0.173265  0.151242   
C  2.87401   0.332926  0.0916877  0.542525    0.275821 -0.0454252  
C  1.85793  -0.603203  0.214419   0.0108902   0.520836  1.62788    
C  0.645628 -0.408454 -0.535338  -1.42245    -0.131818 -1.82849    
C -0.325216  0.522199 -0.56691    0.634881    1.6901    1.49976    
C -1.4023    0.863054 -1.48345    0.437813   -1.75864  -1.31714    
C -2.5457    1.6357   -1.27984    0.367607    0.282066  0.675301   
C -3.54531   1.7488   -2.22092    0.399956   -1.06247  -0.875727   
C -3.43205   1.00595  -3.40377    0.238317   -0.428226  0.680671   
N -4.50757   0.995488 -4.36401   -0.124       0.545499 -0.533394   
O -5.35168   0.139295 -4.37202    0.0601633  -0.659461  0.586914   
O -4.49533   1.9084   -5.15579    0.211785    0.572101 -0.267826   
C -2.28804   0.23828  -3.64829   -0.286253    0.249687 -0.549056   
C -1.26667   0.222236 -2.72931   -0.00179445 -0.357224 -0.122889   
C  1.96773  -1.58893   1.21888   -0.0782631   0.338571 -0.104613   
C  3.03221  -1.56064   2.10377   -0.212898   -0.353797 -0.308004   
H  4.58663   0.895838  4.18275   -0.58104     0.283458  0.753389   
H  5.55542   1.34815   2.81364    0.253008    0.652074 -0.0258689  
H  6.33288   0.531063  4.17111   -0.257443   -0.189545 -0.109224   
H  5.39327  -2.81062   3.0038     0.109825    1.29742  -0.16149    
H  6.69701  -1.74326   2.34367    0.422637   -0.421389 -0.564541   
H  6.35572  -1.7192    4.03671   -0.0415501  -0.244543  0.16583    
H  4.73013   1.05121   0.788934   0.228607    0.149304  0.0383264  
H  2.90695   1.07959  -0.702973  -0.454071   -0.248536  0.199069   
H  0.609943 -1.15164  -1.31068   -0.404652   -0.611241 -0.442468   
H -0.305475  1.32144   0.166851   0.395836   -0.119159  0.662773   
H -2.69859   2.19079  -0.365178   0.220963   -0.124379  0.189888   
H -4.44177   2.28349  -2.01555   -0.316805    0.400948  0.0644757  
H -2.19723  -0.315049 -4.5819    -0.0878638   0.151656  0.226631   
H -0.352339 -0.361154 -2.92359   -0.702758    0.403355  0.000461274
H  1.16489  -2.32708   1.35804    0.403842    0.466131 -0.136847   
H  3.00537  -2.29736   2.91635    0.357657    0.417051 -0.356806   
36
Energy=-233.166196463 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76542   0.645183   0.524896 -0.361335    -0.305642  -1.08685    
N  6.00806  -0.580157   0.62492   1.9968       0.478242   0.000713741
C  6.73712  -1.81126    0.730425  0.204898    -0.625694   0.160212   
C  4.65884  -0.537302   0.485368 -1.29862     -0.546455   0.762979   
C  3.99719   0.0917838 -0.570369 -0.0443435    0.0634372  0.124875   
C  2.62052   0.171962  -0.622517  0.68335      0.237124  -0.510754   
C  1.83271  -0.409236   0.360018  0.339546     0.339184   0.520773   
C  0.417726 -0.232362   0.346672 -1.06597     -0.663311  -0.422191   
C -0.334941  0.735906  -0.206138  0.709771    -0.0655519 -0.484367   
C -1.75941   0.711073  -0.414992 -0.311721     0.585119   0.576284   
C -2.58203  -0.39462   -0.199275 -0.0266404   -0.480167   0.195159   
C -3.94739  -0.35298   -0.377324  0.000285078  1.02304   -0.89823    
C -4.51986   0.833971  -0.854012  0.37348      0.408999   0.415783   
N -5.93029   0.913826  -1.14315  -0.129472    -0.649353  -0.252522   
O -6.66995   1.64307   -0.537543  0.297711     0.718616   0.554032   
O -6.31468   0.171246  -2.01567  -0.0158181   -0.557617  -0.5386     
C -3.72585   1.96759   -1.05973  -0.473943     0.121764   0.253717   
C -2.38102   1.9194    -0.782089  0.535501     0.129639  -0.435408   
C  2.46966  -1.10392    1.41091   0.151124     0.21795   -0.0430221  
C  3.85186  -1.12817    1.48758  -0.519168    -0.361646   0.120007   
H  6.74238   1.13775    1.46908   0.293014     0.524977   0.866567   
H  6.24134   1.26487   -0.18936   0.116508     0.53234   -0.237086   
H  7.7898    0.499744   0.173528 -0.193883    -0.139366   0.143014   
H  7.82437  -1.76164    1.02746  -1.32657      0.473623  -0.137042   
H  6.19067  -2.42993    1.42643   0.168886    -0.474976   0.463832   
H  6.69073  -2.3381    -0.22431   0.217159    -0.130264  -0.322616   
H  4.55883   0.540619  -1.36702   0.231994     0.0732586 -0.168373   
H  2.2101    0.659806  -1.50776  -0.21523     -0.154703   0.455281   
H -0.115191 -1.09019    0.713931 -0.240747    -0.233941   0.479162   
H  0.160618  1.60132   -0.633999  0.00807235   0.0389594  0.165627   
H -2.18083  -1.34415    0.125594  0.223917     0.0946446 -0.0199529  
H -4.54598  -1.22684   -0.278519 -0.311122    -0.364157   0.224979   
H -4.1837    2.89326   -1.40548   0.0646387   -0.269335   0.119256   
H -1.75203   2.81363   -0.919306 -0.450137    -0.518903   0.0529992  
H  1.87269  -1.55109    2.21864   0.280328     0.272932  -0.500079   
H  4.2785   -1.60379    2.37951   0.0877386    0.207235  -0.598156   
36
Energy=-233.061155643 Properties=species:S:1:pos:R:3:forces:R:3
C  5.96249   0.945697    3.05716    0.576158   0.600913  -0.565944  
N  5.60063   1.32459     1.71048    0.418391   0.0105933  0.432982  
C  6.39905   2.25425     0.961773   0.295397  -0.261875  -0.433357  
C  4.38684   0.916864    1.26082   -1.1587    -0.732957  -1.48173   
C  3.19025   1.0943      1.95708    0.149307  -0.194023  -0.0635037 
C  1.99372   0.590974    1.48872   -0.257439   0.447102   0.245843  
C  1.92614  -0.0819738   0.277778   0.933509  -0.370522  -0.59715   
C  0.774988 -0.673076   -0.329112  -1.52807    0.349326  -0.082122  
C -0.472908 -0.187229   -0.201201   0.599711   0.540063  -0.245622  
C -1.63993  -0.603924   -0.938075  -0.738293  -0.735351   0.524521  
C -1.65829  -1.1607     -2.21693    0.493017  -0.13015   -0.178341  
C -2.81732  -1.58842    -2.82631   -0.928665   0.640217   0.798765  
C -4.03177  -1.39709    -2.15377    0.569332  -0.279347   0.377453  
N -5.2796   -1.75167    -2.78303   -0.310671   0.384578  -0.453625  
O -5.63769  -2.8955     -2.8783     0.452312  -0.689929   0.307656  
O -5.91723  -0.827925   -3.23089   -0.153022   0.658057   0.00548757
C -4.046    -0.861475   -0.861182  -0.451476  -0.29873   -0.198183  
C -2.86284  -0.532512   -0.244818   0.162097   0.659697   0.161196  
C  3.10871  -0.227091   -0.479273   0.480554  -0.182512   0.579013  
C  4.31479   0.22809     0.025844  -0.243038  -0.0543024 -0.509329  
H  5.54677   1.6601      3.72905   -0.368422   0.394988   1.11323   
H  7.03851   1.0472      3.08354    0.427645  -0.154356   0.368854  
H  5.70227  -0.0753934   3.34633   -0.237844   0.208054  -0.401374  
H  6.10057   3.34028     0.896708  -0.13645   -0.978191   0.510217  
H  7.39663   2.16765     1.36565    0.42075    0.402896   0.10491   
H  6.46676   1.87992    -0.0612256 -0.090107   0.199537  -0.210101  
H  3.18333   1.62502     2.88973    0.124945   0.0964111  0.235753  
H  1.11741   0.814484    2.09881    0.0638426 -0.380706  -0.342546  
H  0.887499 -1.51154    -0.991737   0.372923  -0.17625   -0.12457   
H -0.63043   0.688469    0.420029  -0.0161081 -0.175345   0.151962  
H -0.752315 -1.28729    -2.79251    0.170444   0.161463   0.188888  
H -2.81798  -1.94156    -3.8298     0.0452605 -0.344016  -0.402522  
H -4.99241  -0.74064    -0.336061   0.228182  -0.069195  -0.176639  
H -2.86267  -0.131477    0.781466  -0.0701244 -0.271048  -0.645546  
H  3.09146  -0.779646   -1.42962   -0.0468634  0.344638   0.548619  
H  5.20651  -0.00152045 -0.570723  -0.248484   0.380271   0.45686   
36
Energy=-232.784059576 Properties=species:S:1:pos:R:3:forces:R:3
C  4.54093   -0.973049 -4.63055    -0.371639   -0.0579786  0.684673 
N  4.63773   -0.154574 -3.44463     1.04878    -0.95083   -1.34682  
C  5.80262    0.668036 -3.28378     0.412715    0.487041   0.408894 
C  3.72275   -0.331193 -2.45806    -1.018       0.774702   1.21906  
C  3.36992   -1.57236  -1.92596    -0.0282367   0.249869  -0.124898 
C  2.37642   -1.70198  -0.976995   -0.242052   -0.37611    0.33786  
C  1.71156   -0.59016  -0.481399   -0.413939    1.73986   -0.135256 
C  0.488756  -0.41258   0.309068   -0.2467     -1.06054    1.55228  
C  0.356113   0.272412  1.45922     0.79412     0.8182    -1.82066  
C -0.842611   0.472572  2.24561    -0.89201    -1.0597     0.757613 
C -1.98653    1.21598   1.95473     0.145566    0.128663  -0.56618  
C -3.07891    1.26025   2.79282     0.614989   -0.365976   1.11688  
C -3.00752    0.577965  4.01478     0.556727   -0.316219   0.332353 
N -4.06988    0.669891  4.98566    -0.304953    0.302711  -0.85534  
O -3.9973     0.17743   6.08013     0.781369   -0.466874   0.357667 
O -5.04692    1.26891   4.60219    -0.768337    0.514667  -0.246609 
C -1.8834    -0.194421  4.32726    -0.291939   -0.200094   0.194655 
C -0.850344  -0.293075  3.42668     0.528607    0.155517   0.193241 
C  2.08553    0.685567 -0.95609     0.585192   -0.134641  -0.641495 
C  3.04109    0.801629 -1.95128    -0.00332105  0.355722   0.336167 
H  5.09208   -0.484643 -5.40018     0.498643    0.121735  -0.623042 
H  3.4974    -0.971843 -4.91314    -0.377166   -0.226331  -0.26225  
H  4.86493   -2.0085   -4.50081     0.204687   -0.0542083 -0.023416 
H  6.73376    0.416425 -3.86899    -1.32489    -0.139139   0.362701 
H  5.48133    1.6731   -3.51269     0.405873    0.772766  -0.371749 
H  6.08351    0.68637  -2.22927     0.160052   -0.135847   0.104172 
H  3.867     -2.4627   -2.26025     0.153223   -0.138549  -0.152916 
H  2.20452   -2.71485  -0.610053   -0.326841    0.386521   0.0424429
H -0.363592  -0.992774  0.00636451 -0.263706   -0.316283  -0.209665 
H  1.17195    0.910373  1.78327     0.265055   -0.264135   0.163757 
H -2.0701     1.7942    1.04546     0.294836   -0.0686469 -0.117712 
H -3.91008    1.89147   2.58688    -0.474015    0.137992  -0.158356 
H -1.84788   -0.742217  5.26784    -0.12135     0.183715  -0.225719 
H  0.0287134 -0.917198  3.65431    -0.567601    0.375079  -0.11392  
H  1.55772    1.58278  -0.602257    0.325362   -0.568271  -0.209896 
H  3.2147     1.81302  -2.33949     0.260906   -0.604389   0.0414753
36
Energy=-233.113557086 Properties=species:S:1:pos:R:3:forces:R:3
C  4.19314  -1.96281  -4.45011    0.412292   1.05656     0.68757  
N  4.00718  -2.49268  -3.12645    0.974739  -2.18232    -1.01951  
C  4.78082  -3.67523  -2.74665   -0.179813   0.803044    0.56199  
C  3.30553  -1.80381  -2.15008   -0.26057    0.803463    0.426982 
C  1.91087  -1.8909   -2.10992    0.204174   0.00466882  0.538758 
C  1.16689  -1.18613  -1.18374    0.900391   0.0631974   0.271667 
C  1.80272  -0.370342 -0.228717  -0.0930247 -0.666967   -0.500142 
C  1.05776   0.34056   0.766219  -0.0375521 -0.0142878  -0.199532 
C -0.266165  0.547985  0.825977  -0.412156  -0.018061   -0.314097 
C -0.910252  1.39048   1.80619    0.148922   0.192159    0.077109 
C -0.204317  2.04252   2.83588   -0.210404  -0.327149   -0.397778 
C -0.850508  2.87444   3.7191     0.910542  -0.354847   -0.131123 
C -2.18708   3.10564   3.56628   -0.912412   0.353958    0.0684067
N -2.86601   3.95657   4.49369   -0.102902   0.147157    1.01232  
O -2.28854   4.35404   5.50124    0.282835  -0.347418   -0.764181 
O -4.03461   4.20871   4.29186   -0.384596   0.034819   -0.434735 
C -2.91226   2.49132   2.54083   -0.794449   0.398787    0.940223 
C -2.29312   1.62419   1.70305    0.303719  -0.472343   -0.573742 
C  3.20512  -0.289453 -0.279608  -0.41522    0.674011    0.581784 
C  3.93594  -0.947664 -1.21682   -0.183386  -0.425765   -1.36904  
H  4.72985  -1.00672  -4.32495    0.279395   0.0326913  -0.473379 
H  3.21318  -1.70289  -4.75825   -0.96423    0.219177   -1.10813  
H  4.73439  -2.57929  -5.18402   -0.449653  -0.0193      0.728094 
H  5.31614  -4.20893  -3.54475   -0.478983   0.627738    0.108518 
H  5.47428  -3.33763  -1.99358    0.878901  -0.200363    0.387641 
H  4.1066   -4.34829  -2.24032   -0.275181  -0.59958     0.0429313
H  1.40835  -2.59685  -2.73285   -0.132676  -0.14684    -0.523013 
H  0.11121  -1.31946  -1.14746   -0.466784   0.00188906 -0.0420068
H  1.66805   0.7784    1.51563    0.46369    0.317884    0.526419 
H -0.926677  0.139603  0.0540568  0.245621   0.125988    0.334857 
H  0.8515    1.87644   2.93341    0.121006   0.0143343   0.121331 
H -0.318031  3.32042   4.52817    0.213251   0.296052    0.341013 
H -3.9867    2.65697   2.5484     0.204118   0.013109   -0.281286 
H -2.86078   1.10899   0.936174   0.0799177  0.0769377   0.0722124
H  3.75094   0.373094  0.386581  -0.302708  -0.0165819   0.0796862
H  4.9516   -0.642152 -1.38314    0.433185  -0.465795    0.222182 
36
Energy=-232.595292113 Properties=species:S:1:pos:R:3:forces:R:3
C  6.51994   2.07529    0.262574  -0.937525   0.375813   0.859949 
N  5.99433   0.80299    0.677843   1.85245   -0.818324   1.07319  
C  6.80208  -0.0234534  1.57654   -0.643488   0.154691  -0.551006 
C  4.66939   0.452904   0.472585  -1.16338    0.332569  -0.119754 
C  4.27535  -0.0666871 -0.763959  -0.122121  -0.286896   0.655035 
C  2.9581   -0.386783  -1.02926   -0.556636  -0.0163193  1.12571  
C  1.96944  -0.218764  -0.0412368  1.67351    1.01927    0.127325 
C  0.570777 -0.498539  -0.208431  -1.24948    0.220059  -0.549669 
C -0.461328  0.302497  -0.512522   1.42922    0.0199185  1.24027  
C -1.83308  -0.16128   -0.500529  -1.16462   -0.0347548 -0.374792 
C -2.52395  -0.741186   0.581212   1.04447    0.429518  -0.587686 
C -3.84369  -1.1072     0.462604   0.318559  -0.202766   0.376749 
C -4.50432  -0.86271   -0.706596  -0.273157   0.139099  -1.14249  
N -5.86126  -1.28403   -0.87508   -1.5954     0.51251    0.391786 
O -6.6923   -0.490704  -1.30706    1.04183   -0.151089  -0.167222 
O -6.18051  -2.38667   -0.484949   0.512772  -0.30941    0.0874432
C -3.85326  -0.268124  -1.79168   -1.29321   -0.632578  -0.304434 
C -2.53668   0.0410154 -1.7012     0.688115   0.36039    0.156414 
C  2.37707   0.305655   1.19758   -0.967227   0.0116556 -0.303992 
C  3.6644    0.661619   1.44613    1.29908    0.509444  -0.813657 
H  5.96774   2.83666    0.839823   0.381141   0.441889   0.0390658
H  6.1845    2.17523   -0.737593   0.187882   0.488044  -1.29543  
H  7.59943   2.25381    0.382776  -0.564629  -0.621473  -0.0655148
H  7.26372   0.452975   2.45305   -0.319865   0.213073  -0.29021  
H  6.1686   -0.838962   1.88572   -0.188849  -0.250639   0.438586 
H  7.56328  -0.466576   0.9535     0.75801   -0.173218  -0.0325329
H  5.016    -0.3265    -1.48706    0.371766   0.197488  -0.356146 
H  2.70372  -0.831515  -1.96256   -0.231082  -0.0750559 -0.514811 
H  0.380384 -1.53437   -0.0796935 -0.488285  -0.952559   0.0833553
H -0.31188   1.3816    -0.622611  -0.0284553 -0.420565  -0.222952 
H -2.00498  -0.906006   1.50606    0.144824  -0.0225215  0.173151 
H -4.34265  -1.59525    1.26874   -0.260134  -0.166973   0.385906 
H -4.42625  -0.195285  -2.7127     0.217969   0.26176    0.10904  
H -2.01561   0.458421  -2.55562   -0.0501422 -0.0345692  0.138789 
H  1.6529    0.520722   1.97861   -0.148426  -0.172673  -0.260109 
H  3.86759   1.29835    2.28629    0.324516  -0.344806   0.490648 
36
Energy=-232.73101821 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0240232 -4.96923   2.60249    0.618242    0.702294  -1.00915   
N -0.778576  -3.79705   2.37074   -0.7288     -0.051839   1.24536   
C -2.07567   -3.69361   3.04176    0.660052    0.101211  -0.592885  
C -0.234316  -2.65143   1.81264    0.951008    1.01291    0.00670801
C -0.171545  -2.52265   0.422039  -0.211447    0.4467     0.334342  
C  0.40334   -1.41961  -0.17863   -0.12251     0.368731   0.977707  
C  0.926004  -0.37201   0.603173  -1.08752    -0.680501  -0.0465318 
C  1.46682    0.811017  0.0039885  0.21722     0.172823  -0.654207  
C  1.46381    1.17234  -1.28783    0.572622   -1.72432    0.0304251 
C  2.30831    2.22212  -1.83246   -0.143354    1.29584   -0.487489  
C  3.53753    2.11104  -2.51102   -1.09088    -0.607767   0.634685  
C  4.15838    3.21985  -3.03524    0.181259   -0.564157   0.186191  
C  3.55091    4.43811  -2.93488   -0.146775    0.575543   0.208099  
N  4.21665    5.58969  -3.46029    0.788453    1.26541    0.103733  
O  5.39868    5.8014   -3.20614   -0.717914   -0.957937  -0.00982175
O  3.55383    6.38023  -4.09718   -0.495704   -0.0835256 -0.142045  
C  2.31988    4.57856  -2.28707    0.83024     1.41276   -0.299226  
C  1.73108    3.49921  -1.71659   -0.204666   -0.522826   0.236103  
C  0.858587  -0.513101  2.0001     0.713295    0.75193   -0.395468  
C  0.332703  -1.61657   2.59297   -0.0119193  -1.39901   -0.376987  
H  0.93329   -4.84593   1.98941   -0.107014   -0.0595953  0.388474  
H -0.550983  -5.71415   2.11536   -0.32865    -1.60798    0.0236399 
H  0.321581  -5.24458   3.62584   -0.364558    0.373128  -0.104489  
H -2.12985   -3.91095   4.11796    0.405943    0.0182028 -0.246016  
H -2.43754   -2.69773   2.8437    -0.152685    0.429076   0.227597  
H -2.73207   -4.35503   2.49805   -0.527783   -0.554505   0.075689  
H -0.671567  -3.23412  -0.196617  -0.00375495 -0.537059  -0.169633  
H  0.384132  -1.32992  -1.23936    0.11909    -0.0429666 -0.469887  
H  1.9801     1.42983   0.696369   0.469647    0.615908   0.459166  
H  0.972212   0.544269 -2.03801    0.115142    0.213675   0.241744  
H  3.99615    1.14569  -2.60904    0.0706929  -0.228682   0.00398247
H  5.11465    3.13386  -3.49911    0.406418   -0.0461287 -0.258527  
H  1.95303    5.59534  -2.17095   -0.220642   -0.260168  -0.100021  
H  0.800059   3.61133  -1.17216    0.124918   -0.0422434 -0.098941  
H  1.30259    0.228574  2.65849   -0.0169898   0.130703  -0.299721  
H  0.550782  -1.79565   3.6288    -0.560685    0.0843652  0.377402  
36
Energy=-232.736316122 Properties=species:S:1:pos:R:3:forces:R:3
C -1.43961   -4.69604   2.10232  -0.21757     1.34336   -0.249316  
N -0.285168  -4.47991   1.2717    0.408553   -1.75245   -0.00126257
C  0.371042  -5.65145   0.690054 -0.41319     0.821193  -0.375874  
C  0.0621622 -3.21963   0.812118 -0.160763    1.03284   -0.50398   
C  0.838814  -2.38041   1.61636   0.116483   -0.112599  -0.610647  
C  1.17094   -1.09975   1.21937  -0.193885   -0.288087  -1.03033   
C  0.751217  -0.608365 -0.031327  0.562285   -1.36013    0.310575  
C  1.15893    0.677806 -0.514383  0.259825    0.638759   0.48419   
C  2.27738    1.37012  -0.251451 -0.942697   -0.657769   1.0476    
C  2.41825    2.77199  -0.585317  0.685367    0.842735  -0.4247    
C  1.57754    3.82786  -0.182711  0.257551   -1.17193   -0.129382  
C  1.84828    5.12541  -0.547114 -0.525958   -0.228712   0.221674  
C  2.97297    5.3972   -1.2713    0.916859    0.0518604 -0.84428   
N  3.24276    6.73141  -1.71224   0.810602    1.19854    0.556618  
O  4.4018     7.13131  -1.76986  -0.415581   -0.915612  -0.134447  
O  2.3055     7.47325  -1.9151   -0.533432   -0.252046  -0.103422  
C  3.83984    4.3743   -1.66757   0.20431     1.22007   -0.705237  
C  3.54752    3.08653  -1.36211  -0.00893545 -0.621816   0.35844   
C -0.0302391 -1.4605   -0.830728 -0.111039    1.10185   -0.179926  
C -0.394344  -2.70452  -0.423855 -0.373573   -0.629246   1.36382   
H -2.01864   -3.75672   2.08769  -0.124791   -0.356803  -0.0717039 
H -1.00937   -4.75221   3.06905  -0.295744   -0.646561   1.5909    
H -2.11706   -5.53322   1.8747    0.586293    0.197569  -0.226248  
H  0.365577  -6.58066   1.27734  -0.225704    0.699173   0.126185  
H -0.120572  -5.80576  -0.25676  -0.216693   -0.793344  -0.706708  
H  1.38512   -5.37291   0.449194  0.505906   -0.033189   0.150784  
H  1.27966   -2.76515   2.50887  -0.101962   -0.188301   0.515749  
H  1.80958   -0.508978  1.83311   0.173027    0.389704   0.334408  
H  0.405723   1.14495  -1.09768  -0.457315    0.499503  -0.666699  
H  3.06465    0.935214  0.373035 -0.150374    0.114375  -0.441653  
H  0.709278   3.60933   0.409081 -0.175453   -0.0935117  0.120303  
H  1.17686    5.91089  -0.283958 -0.254373    0.390528   0.168053  
H  4.65952    4.66672  -2.31914   0.0333574  -0.214936   0.255079  
H  4.19141    2.28547  -1.7078   -0.0948632   0.0892815  0.0766711 
H -0.440314  -1.11815  -1.77695   0.246818    0.209249   0.0914984 
H -1.20002   -3.19631  -0.935318  0.226658   -0.523556  -0.366735  
36
Energy=-232.635277282 Properties=species:S:1:pos:R:3:forces:R:3
C  3.01933   -5.39031  -0.500023   0.0983677 -0.352793     1.52235   
N  1.98131   -4.8193    0.316585  -1.18521   -1.12847      0.0291183 
C  1.3841    -5.57856   1.41654    0.958514   0.632877    -0.323175  
C  1.64161   -3.48231   0.185362  -0.103257   1.17851     -0.343795  
C  0.775677  -3.0864   -0.838213  -0.10249    0.340346     0.682918  
C  0.445121  -1.75984  -1.03555    0.225884   0.698291     1.01127   
C  0.95877   -0.761856 -0.185804   1.28234   -1.04281      0.528411  
C  0.70575    0.652413 -0.259604  -0.303748   1.30773     -0.551294  
C  1.50539    1.72903  -0.230741   1.09485   -1.3621       0.388367  
C  1.16273    3.13906  -0.248262  -1.55496    0.711014    -0.388138  
C  0.978939   3.84702  -1.45191    0.256906  -0.713013     0.655921  
C  0.478246   5.12727  -1.4497     0.394309  -0.230605    -0.50113   
C  0.112451   5.7016   -0.266659  -0.0324753  0.459432     1.16849   
N -0.353054   7.05429  -0.236266  -1.42377    0.668872     0.0133274 
O -1.1492     7.40695   0.62883    0.749858  -0.683609    -0.0246087 
O -0.0298898  7.79496  -1.14009    0.492276  -0.129619    -0.275224  
C  0.261318   5.01712   0.943361  -0.0710489  1.44445      0.100431  
C  0.809219   3.77744   0.953861   0.385086  -1.0119      -0.0151699 
C  1.82941   -1.17154   0.838885   0.161512   0.706059    -0.317482  
C  2.18997   -2.47042   1.00801    0.22883   -1.3715      -0.846269  
H  3.76839   -5.74703   0.227637   0.224737  -0.416173    -0.331122  
H  3.46918   -4.56801  -0.994293   0.385833   0.507092    -0.940537  
H  2.75946   -6.2193   -1.17594   -0.270501   0.364458     0.166696  
H  0.789479  -6.46931   1.1688     0.221255   0.341879    -0.366857  
H  2.22704   -5.85173   2.03036    0.297831  -0.741328     0.629294  
H  0.797877  -4.89776   2.01388   -0.411433   0.15414     -0.00120972
H  0.269306  -3.82675  -1.4165     0.0646122 -0.376465    -0.381171  
H -0.260127  -1.50126  -1.79008   -0.239739   0.227563    -0.493108  
H -0.337821   0.806051 -0.37419   -0.990307   0.602532    -0.28438   
H  2.58421    1.61449  -0.0826105 -0.124821  -0.376359    -0.153428  
H  1.24413    3.3788   -2.38051    0.0315    -0.139973    -0.164555  
H  0.393944   5.67508  -2.36064   -0.125771   0.264248    -0.410547  
H  0.0331565  5.5815    1.8441    -0.102941  -0.336853    -0.0503349 
H  0.970611   3.26161   1.89389   -0.0660157  0.000717757 -0.137469  
H  2.31095   -0.444173  1.48677   -0.262269   0.117978    -0.190978  
H  3.05      -2.68969   1.61203   -0.183744  -0.314614     0.595387  
36
Energy=-232.435631802 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78786  -0.130385   1.33272    0.982404   1.8312     0.174834 
N  6.03367   0.671379   0.401239  -1.15834    0.937027  -0.0818055
C  6.64275   1.60607   -0.547317   0.211658  -1.48812    0.509658 
C  4.68753   0.383804   0.24196   -1.33341   -0.452846  -0.100012 
C  3.75442   0.930477   1.12781   -0.109504  -0.092475  -0.650891 
C  2.40812   0.635565   1.03569   -0.0234525 -0.361652  -1.10393  
C  1.93118  -0.214668   0.0200573  1.42022    1.1793    -0.348306 
C  0.533582 -0.456906  -0.194773  -0.978426   0.310645   0.484645 
C -0.48708   0.401929  -0.336268   1.19575   -0.0554861  1.04807  
C -1.86958  -0.0178495 -0.256738  -1.05623    0.0551701 -0.351925 
C -2.43829  -0.838804   0.73642    1.00504    0.501232  -0.653093 
C -3.7782   -1.14548    0.718229   0.226162  -0.0789234  0.379905 
C -4.57526  -0.608869  -0.251306  -0.25739    0.586134  -0.827657 
N -5.96683  -0.934173  -0.311771  -1.56834   -0.505006   0.94553  
O -6.70195  -0.595481   0.610996   0.945978   0.129526  -0.357809 
O -6.37428  -1.61213   -1.23062    0.48381    0.207769  -0.449615 
C -4.04569   0.227686  -1.2385    -1.33182   -0.721766  -0.362749 
C -2.71538   0.486315  -1.26075    0.720246   0.312641   0.155797 
C  2.87865  -0.759476  -0.863874  -0.944254  -0.568427   0.182897 
C  4.20822  -0.505175  -0.748666   0.993459   0.256372   1.21412  
H  7.40208   0.624798   1.8526     0.135141  -0.428704   0.531156 
H  7.45664  -0.660215   0.704342   0.963585  -1.39507   -0.181384 
H  6.29654  -0.766158   2.08506   -0.319099   0.527009  -0.861212 
H  6.79444   2.64956   -0.236663  -0.244475  -0.351677   0.362567 
H  7.58899   1.14454   -0.778763   0.833609   0.254051  -0.259129 
H  6.0714    1.57248   -1.46186   -0.370602   0.213245  -0.207228 
H  4.06365   1.6766     1.8254     0.297701   0.0916751  0.456422 
H  1.71998   1.11316    1.6929    -0.411406   0.0974145  0.376152 
H  0.312466 -1.49301   -0.136617  -0.447567  -0.915513  -0.180867 
H -0.303307  1.48086   -0.368597  -0.066611  -0.411865  -0.206475 
H -1.81     -1.23554    1.51081    0.167013  -0.0902571  0.12727  
H -4.18898  -1.81163    1.44247   -0.195789  -0.233566   0.395024 
H -4.73139   0.535141  -2.02412    0.262221   0.210419   0.11242  
H -2.29251   1.09574   -2.05167   -0.0431682 -0.0492559  0.142816 
H  2.58388  -1.47374   -1.62783   -0.284359   0.167153   0.109842 
H  4.89967  -1.14729   -1.26068    0.300255   0.332622  -0.52504  
36
Energy=-232.923722861 Properties=species:S:1:pos:R:3:forces:R:3
C -4.33534   -0.67043    -1.71272    -0.757592  -0.402821   1.42962  
N -3.6776    -0.00438007 -0.619918   -0.764876   0.845753   0.631922 
C -4.44842    0.572231    0.483835    0.407078  -0.0268715 -1.02005  
C -2.30483   -0.106808   -0.461225    1.16678   -0.485405  -0.0378187
C -1.45916    0.717893   -1.20888     0.0311892 -0.199761   0.611269 
C -0.0843788  0.619761   -1.11757     0.16115   -0.642284   1.01614  
C  0.508644  -0.3082     -0.240601   -1.80144    0.859688   0.605224 
C  1.92108   -0.378766    0.00999813  1.15804    0.412392  -0.0726472
C  2.74696    0.430127    0.690434   -0.788664   0.399854   0.115433 
C  4.18828    0.335023    0.696735    0.437375  -0.43222   -0.358768 
C  4.86048   -0.842339    0.315003   -0.415224   0.485241   0.160357 
C  6.23338   -0.886675    0.2609     -0.656714  -0.60417   -0.0882807
C  6.95158    0.24061     0.537773    0.601702   0.597564   0.134229 
N  8.38024    0.189497    0.499694    0.965518  -0.465036   0.44926  
O  8.96205   -0.890449    0.542382   -0.921508   0.294676  -0.215951 
O  8.98921    1.23787     0.497344   -0.121625   0.508298  -0.128145 
C  6.31361    1.43141     0.898075    1.33096   -0.0388621  0.333171 
C  4.96332    1.46566     1.01068    -0.991931   0.043044   0.0894515
C -0.351479  -1.13294     0.504942    1.02294   -0.296688  -0.175733 
C -1.70316   -1.06788     0.384754   -1.06561    0.320829  -1.20428  
H -5.05475   -1.34731    -1.22068    -0.326705  -0.0187165 -0.48427  
H -3.59747   -1.29899    -2.14085     0.550035  -0.422874  -0.941066 
H -4.87367   -0.0591404  -2.45309     0.392631   0.146801   0.302664 
H -4.89806   -0.0960774   1.23187     0.226936  -0.225005  -0.317801 
H -3.79262    1.28089     0.963091    0.221422   0.103786   0.474086 
H -5.21569    1.16225     0.00724485 -0.6449     0.130244   0.0291829
H -1.87365    1.51592    -1.78359    -0.293163   0.117064  -0.448699 
H  0.527695   1.3011     -1.66043     0.384738   0.231423  -0.325782 
H  2.34538   -1.18188    -0.538411    0.620428  -0.761315  -0.361822 
H  2.35126    1.28857     1.24308    -0.0246571 -0.278012  -0.258044 
H  4.28786   -1.71722     0.0730592  -0.0509015 -0.175903   0.024981 
H  6.73474   -1.79746     0.0239881   0.282636  -0.376744  -0.176452 
H  6.96265    2.25263     1.19173    -0.282559   0.032819  -0.211564 
H  4.46708    2.37331     1.33577     0.0422198 -0.105227  -0.063364 
H  0.0430529 -1.91343     1.14983     0.251842   0.234111  -0.0708166
H -2.29129   -1.88523     0.757056   -0.347555   0.194329   0.554361 
36
Energy=-232.366949252 Properties=species:S:1:pos:R:3:forces:R:3
C  0.726136 -4.24463  -3.96736   -1.6135      0.283614  -0.358655 
N  0.469407 -2.82978  -3.92334   -0.290612    0.69779   -1.01466  
C -0.235745 -2.14134  -5.00786    0.799034   -0.881479   0.143693 
C  0.657305 -2.11227  -2.75286    0.126061    0.24206    1.24351  
C  1.94064  -1.68031  -2.40538   -0.595871    0.317916   0.0952681
C  2.18288  -1.00207  -1.22669   -1.0602      0.311818   0.517689 
C  1.12703  -0.703154 -0.344822  -1.01177     0.0334409 -1.92467  
C  1.24986   0.111988  0.832945   0.71675     0.909772   0.820758 
C  1.10663   1.42874   1.04513    0.465011    1.09251   -1.55539  
C  1.59435   2.22648   2.16485   -0.798858   -0.950306   1.06497  
C  1.52168   3.62373   2.32664   -0.162609   -1.07763   -0.763426 
C  1.83661   4.21367   3.52769    0.119418    0.245961  -0.489832 
C  2.18071   3.42855   4.58997    0.370827   -0.848874   0.588318 
N  2.56203   4.01678   5.83718   -0.673309    0.958156   1.47965  
O  1.87147   3.81877   6.83243    0.265343   -0.547146  -0.883853 
O  3.50193   4.78229   5.85995    0.242689   -0.131935  -0.555198 
C  2.24053   2.03699   4.46836    0.735225    0.501799   1.13051  
C  1.98869   1.45326   3.27129    0.00227208 -0.130824  -0.241185 
C -0.158607 -1.14362  -0.703951   0.182853    0.236097   0.838413 
C -0.392201 -1.84844  -1.84165    0.801883   -1.11907   -0.901683 
H -0.271311 -4.70177  -4.08548    0.204035   -0.557317  -0.226971 
H  1.04372  -4.49909  -2.98898    0.729425   -0.511899   0.707096 
H  1.38834  -4.63051  -4.75742   -0.00789132  0.501022   0.239237 
H -1.24082  -1.7283   -4.84175    0.276312   -0.300126   0.44087  
H  0.438476 -1.36408  -5.32917   -0.0110505   0.760438  -0.232838 
H -0.259558 -2.85742  -5.81447   -0.361687   -0.187866  -0.376627 
H  2.73779  -1.7762   -3.10844    0.332299   -0.349733  -0.239558 
H  3.16292  -0.640381 -1.0211     0.496426    0.129332   0.226867 
H  1.60657  -0.488553  1.63162    0.400667   -0.431733   0.826897 
H  0.771229  2.08721   0.23715   -0.0899569  -0.459123  -0.102962 
H  1.22464   4.23249   1.49416   -0.0983973   0.122269  -0.191507 
H  1.8315    5.27553   3.62486   -0.066255    0.480856   0.0496666
H  2.61265   1.49605   5.33486   -0.286643   -0.140414  -0.192529 
H  2.08007   0.378554  3.15982   -0.011057    0.308489   0.221117 
H -1.00415  -1.00257  -0.0362314  0.273528    0.212756   0.0854483
H -1.31638  -2.38746  -1.93065   -0.400397    0.279379  -0.468443 
36
Energy=-232.610805009 Properties=species:S:1:pos:R:3:forces:R:3
C  5.42611    1.70261    3.71703  -0.000491139 -0.127488  -1.36596  
N  4.00235    1.85678    3.58681   0.0151383    1.95779    1.49087  
C  3.3525     2.88445    4.40145  -0.192627    -0.554611  -0.665815 
C  3.28745    1.2707     2.55454  -0.0767699   -0.307272  -1.04544  
C  2.86352   -0.0560973  2.67359  -0.343712     0.495618  -0.271374 
C  2.18822   -0.695763   1.65242  -0.216067     0.724413  -0.86233  
C  1.88417   -0.0126491  0.459616 -0.0900699    1.73038    0.634622 
C  1.08873   -0.507979  -0.633484 -0.286801    -0.893342   0.12959  
C  0.0263079 -0.038339  -1.30436   0.383835     0.226427   1.04453  
C -0.730109  -0.847211  -2.23303  -0.359462    -0.138037  -0.528849 
C -0.871137  -2.24653   -2.15692   0.394817     0.923829   0.221501 
C -1.63433   -2.931     -3.07275   0.389992    -0.241338   0.317113 
C -2.30039   -2.23757   -4.04166  -0.291496     0.837718  -0.747452 
N -3.06063   -2.92712   -5.03842  -1.53551     -0.977686  -0.257402 
O -4.27179   -2.74059   -5.10838   0.850955     0.585001   0.270062 
O -2.50684   -3.75935   -5.72445   0.590872     0.122283   0.116371 
C -2.19914   -0.845946  -4.1308   -0.559257    -0.673364  -1.1378   
C -1.40142   -0.171187  -3.2674    0.317271     0.436206   0.668511 
C  2.31657    1.3204     0.350694 -0.197631    -0.20352   -0.509788 
C  3.01856    1.93791    1.33639   1.08699     -0.385245   1.01124  
H  5.84079    1.74653    2.69529   0.364899     0.206199   0.153028 
H  5.53032    0.694161   4.02527   0.959307    -1.06753    0.769166 
H  5.97478    2.41423    4.35277  -0.770222    -0.295407  -0.177234 
H  3.95934    3.73879    4.73342   0.0862851   -0.489278  -0.389034 
H  2.50493    3.22825    3.83104  -0.35258      0.539049  -0.183004 
H  2.93924    2.37107    5.25563  -0.120982     0.0300349  0.807536 
H  2.96324   -0.559705   3.6092    0.33122     -0.224688   0.344002 
H  1.83259   -1.68847    1.79942  -0.122562    -0.549836  -0.0195833
H  1.4353    -1.4841    -0.863395 -0.0454052   -1.08124   -0.515676 
H -0.381117   0.951665  -1.07455   0.255944    -0.293562  -0.21479  
H -0.365625  -2.78204   -1.37619   0.065071    -0.0963675  0.15369  
H -1.69095   -3.9953    -3.03981  -0.0824258   -0.485825   0.0565805
H -2.68568   -0.384159  -4.98634   0.00841743   0.170531   0.334994 
H -1.28223    0.902408  -3.36207  -0.019756    -0.13933    0.0336998
H  2.17137    1.88138   -0.568498 -0.173159    -0.307341   0.0201141
H  3.55199    2.83889    1.09921  -0.264028     0.546838   0.314313 
36
Energy=-232.338367431 Properties=species:S:1:pos:R:3:forces:R:3
C -2.14555   3.06471  -3.42521    1.07366   -0.107969  -1.03808   
N -0.816183  3.38562  -2.96928    0.712969   0.0964022  1.15609   
C -0.2613    4.74244  -2.98349   -1.23734   -0.34319   -0.510259  
C -0.13491   2.46515  -2.18905    0.360416  -1.19249    0.955328  
C  0.611693  1.45588  -2.80406    0.276845   0.471436   0.578799  
C  1.26959   0.489855 -2.06789    0.08365    0.427305   1.19066   
C  1.2249    0.510475 -0.660965  -1.46871    0.861901  -0.866289  
C  1.85065  -0.440781  0.215447   0.315243  -1.429      0.475142  
C  1.34607  -1.43341   0.963407  -1.11612    1.74278    0.403629  
C  2.09689  -2.1753    1.96494    0.640612  -1.09345   -0.077067  
C  1.92681  -2.21406   3.36255   -0.401873   0.418614  -1.24394   
C  2.66848  -3.07014   4.14151   -0.251411   0.495799   0.168086  
C  3.54922  -3.92564   3.54514    0.854654  -0.510568  -0.710476  
N  4.37359  -4.78534   4.33798   -0.113762  -1.50157    0.715708  
O  4.52177  -5.95806   4.00726   -0.134966   0.893488  -0.535734  
O  4.82074  -4.35972   5.38144   -0.0295583  0.600138   0.00564683
C  3.72522  -3.92769   2.15811    1.09017   -0.699662   0.779015  
C  3.04036  -3.04542   1.39018   -0.262739   0.410068  -0.313675  
C  0.470095  1.52899  -0.0537281  0.177115  -0.860895   0.483989  
C -0.213082  2.45446  -0.776554  -0.679229   0.0695158 -1.4452    
H -1.97776   2.43983  -4.31919   -0.513261  -0.262644   0.100381  
H -2.47131   4.00476  -3.78993   -1.13144    0.750172  -0.295713  
H -2.8832    2.56609  -2.778      0.614589   0.352099   0.270529  
H  0.497313  5.05052  -2.25004   -0.443187  -0.772341  -0.0800379 
H  0.122558  4.85065  -3.98494    0.691381   0.42237   -0.452108  
H -1.11653   5.39772  -2.92748   -0.186877   0.741508   0.311167  
H  0.772046  1.48665  -3.85871   -0.234376  -0.0603929 -0.479311  
H  1.87335  -0.230557 -2.56793    0.186325  -0.512748  -0.200352  
H  2.90216  -0.298966  0.214056   1.08015   -0.0760724  0.275723  
H  0.26405  -1.59261   1.0164     0.243485   0.143444  -0.161256  
H  1.21321  -1.55689   3.82161   -0.162909   0.150375   0.0759789 
H  2.57201  -3.05375   5.20332   -0.0728386 -0.0388938  0.481114  
H  4.51185  -4.57358   1.77608   -0.31976    0.014985  -0.159567  
H  3.20839  -3.0107    0.319514  -0.0718609 -0.0127133  0.154008  
H  0.341762  1.56176   1.02477    0.245063  -0.241317  -0.0853494 
H -0.977958  3.02618  -0.285971   0.185887   0.653506   0.0734289 
36
Energy=-233.323860879 Properties=species:S:1:pos:R:3:forces:R:3
C  1.75705    5.64304   1.2229   -1.3854    -0.553181   -0.70606   
N  2.72302    4.64511   0.833136  1.85564    2.58525     0.254647  
C  3.94801    5.18806   0.249195 -0.0684308 -0.0698904   0.895773  
C  2.40623    3.34137   0.639412 -0.121216  -1.14262    -0.0828226 
C  1.44759    2.97108  -0.298887 -0.464302   0.0940816  -0.363698  
C  1.08289    1.663    -0.488344 -0.238771  -0.864064   -0.420194  
C  1.65754    0.615831  0.289895 -1.01612    1.01639    -0.82979   
C  1.26054   -0.775568  0.216382  1.01109   -0.0899374   0.821316  
C  0.246933  -1.36538  -0.435658 -0.121071   0.288361    0.0784487 
C -0.0264547 -2.78644  -0.505159 -0.0708448  0.557399    0.0618041 
C  0.926056  -3.77001  -0.211042 -0.260128   0.0100494   0.165532  
C  0.60056   -5.09347  -0.395204  1.42495   -0.251629    0.150904  
C -0.616454  -5.46254  -0.920923 -0.320738   0.767717    0.00303732
N -0.829318  -6.82052  -1.16897  -1.15971   -0.90386    -0.749652  
O -0.0270326 -7.63364  -0.760728  0.224868  -0.116949    0.125737  
O -1.8345    -7.12866  -1.80741   0.367413   0.130571    0.274494  
C -1.5689    -4.4904   -1.23442   0.172434   0.606698    0.251845  
C -1.29719   -3.15863  -0.981259  0.817974  -0.643531   -0.313006  
C  2.64156    1.03333   1.19109  -0.106863  -1.67594     0.122995  
C  3.05084    2.31945   1.35484  -0.213089   0.397082   -0.121445  
H  1.56461    5.5476    2.28812   0.24185    0.371492    0.37832   
H  0.788853   5.3501    0.764252  0.141758   0.477561   -0.00731314
H  1.98505    6.6895    0.931715  0.119833  -0.916542    0.190824  
H  4.29976    6.07819   0.801934 -0.16314   -0.53022    -0.0505243 
H  4.71432    4.43304   0.230325  0.391209  -0.342209    0.325721  
H  3.82378    5.47232  -0.775826 -0.409752   0.36561    -0.857397  
H  0.997512   3.73856  -0.937622  0.151571  -0.242487    0.350534  
H  0.382809   1.46679  -1.32093   0.380716  -0.172335    0.698747  
H  1.90909   -1.3919    0.865146 -0.308496   0.09587    -0.512618  
H -0.476635  -0.723016 -0.925251  0.0701404 -0.0953368  -0.144718  
H  1.89942   -3.49438   0.162707 -0.0102887 -0.00238221 -0.0840599 
H  1.34462   -5.89458  -0.255274 -0.398369   0.529831    0.146827  
H -2.49491   -4.74693  -1.68503  -0.544437  -0.398767   -0.176482  
H -1.95696   -2.36361  -1.27099  -0.375689  -0.0862207   0.0390772 
H  3.06164    0.21867   1.78589   0.179983   0.420525    0.0248013 
H  3.80998    2.5061    2.08795   0.205423   0.38361     0.0583925 
36
Energy=-232.970251069 Properties=species:S:1:pos:R:3:forces:R:3
C  5.69687   1.4615    -3.13204   -0.088584   0.362932     0.931961  
N  5.24736   0.146902  -2.73792    2.01875   -0.31451     -1.06276   
C  5.85289  -0.966421  -3.46617   -0.248937   0.598812    -0.0905339 
C  4.06241  -0.0345596 -2.10501   -1.22667   -0.431257     0.696351  
C  2.87429   0.419695  -2.6694    -0.223828   0.153043    -0.416491  
C  1.6676    0.281242  -2.03325   -1.14113   -0.433373     0.305108  
C  1.57723  -0.31906   -0.74332    0.811724   1.70774     -0.170364  
C  0.371798 -0.155649   0.0882359 -0.682157  -1.57534     -1.41172   
C  0.139388  0.0751873  1.38944    0.66967   -0.00679378  -1.05768   
C -1.17027   0.058618   2.01284    0.349512  -0.105732     0.318135  
C -2.37519   0.444509   1.41248    0.404627  -0.345543    -0.00169364
C -3.52806   0.440816   2.16234   -0.775304   0.614701    -0.856929  
C -3.50694   0.127094   3.50206    1.02914   -0.346605    -0.0603363 
N -4.70272   0.237793   4.21538   -0.836964   0.438202     1.68698   
O -5.73704  -0.141422   3.70756    0.0260404 -0.00530701  -0.310309  
O -4.64739   0.735703   5.33875    0.134322  -0.366159    -0.531141  
C -2.30882  -0.243      4.11692    0.334423   0.00514075  -0.421527  
C -1.15103  -0.327044   3.36594   -0.779913   0.849893    -0.272154  
C  2.79069  -0.79294   -0.235684  -1.33534   -0.187169     1.25039   
C  3.98717  -0.709345  -0.875904   0.213071   0.216182    -0.542194  
H  6.77346   1.39202   -3.26228    0.0616837  0.0341265   -0.505088  
H  5.59227   2.11112   -2.23727   -0.277115  -0.0965536   -0.489527  
H  5.20341   1.96037   -3.99197    0.207865  -0.469766     0.240055  
H  5.70846  -0.869324  -4.55763    0.0964567  0.0660054    0.264383  
H  6.90134  -1.02503   -3.23178    0.672523   0.22048     -0.113183  
H  5.45672  -1.91659   -3.17097   -0.626177  -0.351767     0.299103  
H  2.89133   0.864394  -3.67017    0.0802266 -0.0883992    0.467514  
H  0.774718  0.5903    -2.60689    0.363765  -0.0853447    0.723708  
H -0.452069 -0.536535  -0.542277  -0.22283    0.718817     0.45561   
H  0.994656  0.281024   2.0235    -0.13877    0.057265     0.101027  
H -2.40085   0.733103   0.373662   0.0627624  0.0678703    0.0293293 
H -4.48158   0.814527   1.75476    0.558086  -0.383863     0.0318776 
H -2.2589   -0.442605   5.15808   -0.221483  -0.181438     0.645067  
H -0.189817 -0.530562   3.79714   -0.0260122 -0.26793      0.288608  
H  2.70293  -1.23903    0.75791    0.353804   0.000306205 -0.232932  
H  4.84561  -1.10532   -0.371076   0.402768  -0.0686656   -0.188638  
36
Energy=-232.230110325 Properties=species:S:1:pos:R:3:forces:R:3
C  1.4924   -2.29945   -5.19821  -0.325553   -0.657974    1.31498  
N  2.05519  -1.07551   -4.68201   0.923666   -0.150742   -2.65946  
C  3.04744  -0.455458  -5.55804  -0.373656   -0.307422    0.0394783
C  2.01781  -0.74061   -3.36897  -0.0484986   0.449355    1.2666   
C  2.56984  -1.57619   -2.40275   0.303806   -0.364742    0.120294 
C  2.51301  -1.27833   -1.06558   0.277574    0.381866    1.24905  
C  1.86016  -0.100218  -0.598358 -0.899664   -0.815335   -0.560394 
C  1.4488    0.0674994  0.809673  2.21447     0.229295    0.365058 
C  0.496885  0.790873   1.41879  -1.63187    -1.69465    -0.960337 
C  0.119016  0.716122   2.86725   1.56876     1.12401    -0.583235 
C -1.02348   0.363362   3.59626   0.593665   -0.126545   -1.08666  
C -1.09849   0.699994   4.9276   -1.16632    -0.00128532  0.305617 
C -0.102979  1.42939    5.53642   0.560889    0.0674244  -1.30482  
N -0.305622  1.828      6.85973   0.718359    0.236924    2.24318  
O -1.23841   2.55271    7.13577  -0.129405   -0.153567   -0.320756 
O  0.49386   1.41159    7.69662  -0.379654    0.271895   -0.65605  
C  1.03395   1.80216    4.81605   0.00658526 -0.478257   -0.0968792
C  1.17097   1.40488    3.49889  -0.991595    0.0722882   1.05548  
C  1.35555   0.724779  -1.60806  -0.367631    0.669173    1.49275  
C  1.44859   0.469265  -2.94015   0.200994   -0.411624   -0.361842 
H  0.518546 -2.06996   -5.62221  -0.0893116  -0.0317126  -0.640381 
H  1.24314  -2.93868   -4.3248    0.278374   -0.00469425 -0.387306 
H  2.12481  -2.88528   -5.89729  -0.260585    0.610345    0.39824  
H  3.6224   -1.21182   -6.12277  -0.3402      0.219564    0.202488 
H  2.56054   0.225236  -6.23422  -0.305717    0.17971    -0.733006 
H  3.74947   0.15121   -5.02324   0.402601    0.165763    0.677688 
H  3.10386  -2.47954   -2.71636  -0.324011    0.325085    0.063367 
H  3.06231  -1.95902   -0.389759 -0.610762    0.506355   -0.113295 
H  2.29054  -0.321924   1.41068  -0.899616   -0.427976    0.284046 
H -0.221641  1.3057     0.790649 -0.23746    -0.0803699   0.0090694
H -1.83074  -0.172387   3.12256  -0.0261762   0.0288305  -0.0530659
H -2.01091   0.515595   5.51791   0.50637    -0.154223   -0.451361 
H  1.79192   2.40505    5.25006   0.398334    0.328675    0.493372 
H  1.98304   1.72482    2.87481   0.303251    0.0743596   0.287683 
H  0.849262  1.61625   -1.23006   0.0901084  -0.0837963  -0.448229 
H  1.01091   1.18139   -3.61089   0.0598736   0.00399786 -0.451364 
36
Energy=-232.278596678 Properties=species:S:1:pos:R:3:forces:R:3
C  6.21582  -2.48107    1.07083    1.3866     0.27259     0.896037  
N  5.78151  -1.10951    1.21874    2.11056   -0.112104   -0.615057  
C  6.63989  -0.184331   1.95604    0.152251  -0.635305   -0.702168  
C  4.47424  -0.80646    1.02681   -1.32766    0.813319   -0.27631   
C  3.4825   -1.39762    1.80366   -0.0783891 -0.208367    0.390579  
C  2.15122  -1.13602    1.60557   -1.43195    0.322221   -0.108228  
C  1.71727  -0.256459   0.570919   0.491126  -0.698693   -0.411402  
C  0.364072 -0.149161  -0.0148429 -1.36588   -0.322954    1.55179   
C -0.221911  0.924528  -0.566435   0.604672   1.78983    -0.717144  
C -1.51815   1.38261   -1.19561    0.0269159 -2.75447     1.24014   
C -2.43532   2.14835   -0.465111   0.44301    0.0986206  -0.344337  
C -3.76      2.13856   -0.834648  -0.342732   0.837383    0.945728  
C -4.20754   1.34378   -1.86505    0.902186  -0.211397   -0.260532  
N -5.58172   1.3176    -2.11384   -1.28593   -1.05517    -0.764487  
O -6.27357   2.23836   -1.73299    0.054442   0.189105    0.137615  
O -6.03099   0.339442  -2.70908    0.276937   0.467755    0.19759   
C -3.30571   0.562321  -2.59067    0.519927   0.396026    0.00109899
C -1.95687   0.617789  -2.29221   -0.526327   0.247102    0.746501  
C  2.75097   0.341139  -0.156461  -1.24075    0.64831    -0.453706  
C  4.07665   0.131815   0.0607616  0.261962  -0.298829    0.326981  
H  5.97288  -3.02504    1.97962   -0.369863  -0.718245    0.0430478 
H  7.32254  -2.39831    1.11442   -0.374025  -0.373558   -0.416992  
H  5.9384   -3.04798    0.157865  -0.223994   0.83424     0.589245  
H  7.69966  -0.495387   1.91488   -0.543406   0.147      -0.202514  
H  6.52758   0.812174   1.56617    0.0770225  0.403466   -0.489869  
H  6.36685  -0.102721   2.98837   -0.286118  -0.263914    0.9489    
H  3.76967  -2.0604     2.62697   -0.0724726  0.213465   -0.425194  
H  1.4517   -1.58324    2.33528    0.139449   0.274356   -0.737809  
H -0.268389 -0.99556    0.309161   0.164893   0.308145   -0.530451  
H  0.388863  1.80767   -0.717752   0.817666   0.130529    0.331708  
H -2.10655   2.74449    0.37132    0.02546   -0.135183    0.100968  
H -4.52785   2.65978   -0.239909   0.563023  -0.095106   -0.35632   
H -3.63345  -0.0942515 -3.35739   -0.411665  -0.280728   -0.486196  
H -1.22912  -0.0151061 -2.76244   -0.0558093 -0.12109    -0.293604  
H  2.39851   1.00248   -0.951652   0.466359  -0.110601    0.0953366 
H  4.76827   0.647212  -0.575324   0.452519   0.00226012  0.0490471 
36
Energy=-232.193639426 Properties=species:S:1:pos:R:3:forces:R:3
C  1.06228    -3.97751   4.10494   0.803098  -1.13127    0.660532  
N  2.10501    -3.50781   3.21938   0.115006  -1.52401    0.429825  
C  3.48618    -3.88144   3.51798  -0.816419  -0.480917   0.194184  
C  1.85446    -2.44607   2.41466   0.153983   1.03836   -1.20428   
C  1.47515    -1.21851   2.9492   -0.0153717  0.221302   0.3827    
C  1.18083    -0.139735  2.15573  -0.282174   1.22971   -0.886107  
C  1.22826    -0.233727  0.733987 -0.236673  -0.655531   0.75084   
C  0.663329    0.660731 -0.292951 -0.465307   1.93664    0.429005  
C  1.34129     1.25373  -1.28751   1.95432   -0.256476  -1.56295   
C  1.12244     2.10667  -2.52988  -2.21005   -0.304313   2.48425   
C  1.77365     3.32461  -2.76166   0.142454  -0.682272   0.00506245
C  1.17197     4.26273  -3.56747   0.919017   0.874236   0.274142  
C -0.0811073   4.05155  -4.09559  -0.0462978 -0.843135   0.444571  
N -0.66449     5.09733  -4.81459  -1.37951    0.33525   -1.15867   
O -0.312145    6.23863  -4.60292   0.233159   0.103068   0.101165  
O -1.52574     4.80112  -5.6413    0.366597   0.0664121  0.440892  
C -0.748613    2.84801  -3.85804   0.548504  -0.502138  -0.169244  
C -0.130288    1.85605  -3.11966   0.174122   1.00251   -0.0508095 
C  1.65074    -1.47416   0.246559 -0.0780019  0.979703  -1.20029   
C  1.99519    -2.53751   1.02055  -0.0271974 -0.130802   0.586189  
H  1.30902    -3.65317   5.11229  -0.534332   0.378899   0.540375  
H  1.23454    -5.07405   4.14353  -0.549029   0.193836  -0.0625251 
H -0.00391734 -3.79467   3.85662   1.09689    0.269255  -0.213395  
H  3.53606    -4.64481   4.3157   -0.19942    0.290196  -0.5239    
H  3.96989    -4.24047   2.6265    0.10874   -0.493326  -0.470935  
H  4.08107    -3.04768   3.83082   0.201697   0.82886    0.465513  
H  1.44964    -1.0918    4.0368   -0.0678894 -0.150309  -0.451367  
H  0.981809    0.81263   2.68033  -0.102907  -0.472391  -0.647726  
H -0.345867    1.03241  -0.038482  0.341653  -0.331652  -0.343857  
H  2.38695     0.992889 -1.40771   0.467475  -0.462881   0.682921  
H  2.73802     3.52174  -2.32094  -0.0365724  0.0215654  0.132441  
H  1.60885     5.26455  -3.71056  -0.041714  -0.676543   0.0163902 
H -1.73434     2.6814   -4.21435  -0.592083   0.0972419 -0.370885  
H -0.622325    0.944232 -2.84078  -0.245644  -0.0881124 -0.172817  
H  1.66966    -1.53016  -0.844511  0.137829  -0.322239   0.269311  
H  2.29449    -3.43626   0.519304  0.162043  -0.35873    0.199441  
36
Energy=-232.8770814 Properties=species:S:1:pos:R:3:forces:R:3
C -0.976786  5.00659   2.18168   -0.0795018   -0.428326  -1.1073    
N -0.654787  3.69775   2.69784   -0.930816     1.18068    1.88741   
C -0.45788   3.63399   4.1448     0.02113     -0.636615  -0.519728  
C -0.141797  2.71639   1.91591    0.560403    -1.17994   -0.678576  
C  1.03283   2.91654   1.19708    0.251462     0.323707   0.00246051
C  1.55274   1.95358   0.371032   0.732539    -1.32497   -0.757789  
C  0.895864  0.701064  0.191675  -0.232377     1.557      0.674549  
C  1.14804  -0.386441 -0.751174   0.87761      0.200022  -1.03175   
C  2.20512  -1.21193  -0.71147   -0.464051     0.662025   0.0144433 
C  2.49642  -2.27242  -1.6548     0.243167    -0.0188485  0.140275  
C  1.53565  -2.88451  -2.46933    0.357326     0.389036   0.114673  
C  1.90903  -3.94086  -3.26692   -1.12618     -0.677933  -0.307874  
C  3.18914  -4.4446   -3.23095    0.462791     1.20226    0.942167  
N  3.47691  -5.57687  -3.99672    0.133995    -2.27433   -0.659775  
O  4.11899  -5.46635  -5.01996    0.0594489    0.280199   0.187386  
O  3.03547  -6.65116  -3.59178    0.185247     0.843906  -0.168094  
C  4.15246  -3.85397  -2.41018   -0.316962     0.461     -0.104361  
C  3.82375  -2.73944  -1.66099   -0.972419    -0.618064  -0.0658663 
C -0.258072  0.533412  0.963091   0.231461    -1.18635   -0.903234  
C -0.758449  1.45815   1.82501    0.0506169    0.657584   0.142611  
H -1.96894   5.25681   2.54752   -0.000702747  0.432384   0.417027  
H -1.13185   4.89531   1.08754    0.381919     0.125903   0.438116  
H -0.248675  5.82614   2.355     -0.25011     -0.464807   0.160368  
H -0.197397  2.61409   4.48177   -0.0262807    0.491985  -0.398895  
H  0.304854  4.33203   4.44247    0.78105      0.233473   0.16164   
H -1.33003   3.9402    4.68563   -0.892067     0.0969939  0.145787  
H  1.58577   3.85356   1.32291   -0.348763    -0.321108  -0.104584  
H  2.53669   2.17668  -0.0804946 -0.71028     -0.395302  -0.0486536 
H  0.483869 -0.410985 -1.63416    0.108559    -0.141414   0.71645   
H  2.936    -1.05445   0.0739564 -0.068609    -0.137991   0.0117759 
H  0.518017 -2.52753  -2.47763    0.0201676   -0.0516739  0.0473827 
H  1.17031  -4.50376  -3.86056    0.310778     0.543148   0.239741  
H  5.13223  -4.25387  -2.32951    0.58988     -0.323381  -0.150821  
H  4.49748  -2.29093  -0.956573   0.356453    -0.0171564 -0.106879  
H -0.753206 -0.427461  0.803426  -0.123033     0.280879   0.321179  
H -1.65783   1.20677   2.35085   -0.173851     0.23601    0.34874   
36
Energy=-232.058916988 Properties=species:S:1:pos:R:3:forces:R:3
C  0.667404   -5.64537  -1.22685    0.944831   0.82719    -0.424219  
N -0.00243876 -4.69352  -0.373931  -1.33293   -2.26006     0.45577   
C -1.34867    -5.08838   0.0362705  0.423732   0.172441   -0.426871  
C  0.357504   -3.38818  -0.309469   0.226621   1.43773     0.198921  
C  0.380561   -2.5963   -1.45354   -0.146856  -0.087386   -0.383841  
C  0.775643   -1.28372  -1.42142    0.219687   1.6117      0.160711  
C  1.20633    -0.671472 -0.208118  -0.377658  -1.49519    -1.13008   
C  1.83952     0.622295  0.0420769  0.5176     1.24569    -1.0033    
C  1.21593     1.80897  -0.0159368 -2.00666    0.62313     1.86974   
C  1.59394     3.16148   0.562931   1.48603   -1.58598    -1.9876    
C  0.876179    4.29176   0.973409  -0.0822779 -1.25151    -0.14514   
C  1.51715     5.50716   1.03149   -0.695533   0.865055    0.199112  
C  2.82779     5.64241   0.634427  -0.100281  -1.53774    -0.396202  
N  3.37694     6.92662   0.611318   1.34903    1.95374     0.779862  
O  3.39091     7.5644   -0.420449  -0.13545   -0.343874   -0.0435375 
O  3.83111     7.35251   1.67211   -0.422641  -0.417715   -0.662456  
C  3.54984     4.52605   0.206798  -0.197255  -0.21872     0.331869  
C  2.953       3.27898   0.2178    -0.230547   1.55944     0.215751  
C  1.12915    -1.49539   0.918812   0.620071   1.46924     0.344538  
C  0.691465   -2.78256   0.912574  -0.115813  -0.507397   -0.469238  
H  1.08529    -6.41746  -0.58647   -0.265394  -0.571036   -0.0278327 
H  1.56874    -5.14122  -1.63549   -0.533441  -0.153292   -0.088363  
H  0.0865004  -6.07196  -2.07091    0.0783392  0.264239    0.557493  
H -2.0883     -4.92708  -0.769031   0.179328  -0.141803    0.0803918 
H -1.34616    -6.12055   0.339997   0.048902  -0.591504   -0.179935  
H -1.68901    -4.55375   0.899549   0.0261003  0.683336    0.418649  
H  0.0339445  -3.01631  -2.40382    0.24654    0.0709668   0.401839  
H  0.668526   -0.718154 -2.36507    0.383502  -0.0967689   0.71334   
H  2.94098     0.601297  0.129941  -0.670498  -0.317027    0.605112  
H  0.162685    1.81068  -0.273929  -0.243085  -0.307111    0.0379754 
H -0.163413    4.20943   1.2483    -0.0612596 -0.00735723 -0.0894554 
H  0.971964    6.43518   1.26926    0.164549  -0.684245    0.0985709 
H  4.54581     4.61342  -0.149237   0.652539   0.266553   -0.138962  
H  3.43104     2.40032  -0.170426   0.431012   0.307654    0.050192  
H  1.47396    -1.01233   1.83625   -0.191156  -0.389518    0.00297919
H  0.690149   -3.30778   1.84676   -0.189692  -0.392872    0.0742195 
36
Energy=-232.293374682 Properties=species:S:1:pos:R:3:forces:R:3
C  5.97595   1.72904    2.83115    1.00939    -1.30461     0.242086  
N  4.86486   0.856633   3.13397    1.19753     0.46278     1.81317   
C  4.9997   -0.022075   4.2942     0.277851    0.607466   -0.320645  
C  3.91288   0.598274   2.20413   -1.40766    -0.225107   -0.816605  
C  4.24003  -0.013901   0.998006   0.313046   -0.208237   -0.0887465 
C  3.3027   -0.253101   0.0263211 -1.20865    -0.383928   -1.09362   
C  1.94285   0.138428   0.199433   1.20949     0.378423    0.695575  
C  0.842029  0.244353  -0.76989   -0.301656   -1.07975    -2.08666   
C -0.198029 -0.598723  -0.858999  -0.0929469  -1.08511     0.980012  
C -1.41093  -0.862748  -1.69392    1.1045      2.13539    -0.899715  
C -1.23374  -1.44113   -2.95696   -0.269721   -0.113939    0.376356  
C -2.22994  -1.31506   -3.8967     0.674774   -0.638303   -0.994468  
C -3.36458  -0.580058  -3.63964    0.113257    0.397717    1.12601   
N -4.29008  -0.399345  -4.67031   -0.545511   -0.403174   -1.46062   
O -5.22082   0.366185  -4.53178    0.00218313  0.128429    0.250806  
O -4.1081   -1.05983   -5.69187   -0.211105    0.376181    0.372705  
C -3.54584   0.0161091 -2.38974    0.35845    -0.495677    0.434793  
C -2.59708  -0.164944  -1.40051    0.616071   -0.174977   -0.665191  
C  1.65658   0.714178   1.44093   -1.29659    -0.220962   -0.854627  
C  2.56361   0.91163    2.43428    0.691034   -0.00867219  0.0724759 
H  6.13171   1.78393    1.75711   -0.311569    0.457351   -0.144025  
H  6.86131   1.15993    3.18585    0.0944826   0.647856    0.0553779 
H  5.98551   2.73199    3.30641   -0.398735   -0.564544   -0.244095  
H  6.05189  -0.314971   4.46357   -0.342943    0.240816   -0.0853242 
H  4.60222   0.464846   5.16744    0.105851    0.40434     0.709475  
H  4.42495  -0.920915   4.20113   -0.346111   -0.530868   -0.519158  
H  5.26724  -0.35517    0.830837  -0.391697    0.242327    0.0813137 
H  3.6466   -0.827431  -0.853272  -0.510311    0.542237    0.315166  
H  1.03169   0.948458  -1.60034   -0.274425   -0.127112    0.549225  
H -0.265942 -1.39195   -0.122756   0.46718    -0.0348101   0.724119  
H -0.331679 -1.98532   -3.18765    0.0668721   0.130932    0.00800834
H -2.0992   -1.68249   -4.92766   -0.0261118   0.00933087  0.675831  
H -4.38913   0.62683   -2.1842    -0.624421    0.279659   -0.0519299 
H -2.64443   0.329841  -0.449599  -0.27839     0.103559    0.137166  
H  0.612623  1.01772    1.5502     0.293768    0.0139834   0.330437  
H  2.2145    1.37228    3.33678    0.242832    0.0410054   0.375329  
36
Energy=-231.917231029 Properties=species:S:1:pos:R:3:forces:R:3
C  5.94662  -2.60074   1.99745    -0.0796473 -0.380079    1.04421   
N  4.6825   -3.05836   1.46628     1.31858   -1.5255      0.192385  
C  4.6135   -4.44943   1.0229     -0.43864    0.401602    0.646898  
C  3.78105  -2.16108   0.997353   -1.29315    0.757228   -0.437764  
C  4.12505  -1.26123  -0.00686224  0.298885   0.0454056  -0.274033  
C  3.24361  -0.320079 -0.47298    -1.05749    0.979583   -0.562435  
C  1.93069  -0.204483  0.0704488   1.34934   -0.467548    0.11127   
C  0.929187  0.865201 -0.0555965   0.257451   1.19024    -1.3734    
C -0.200208  0.79127  -0.776319   -2.13579   -1.74522     0.910749  
C -1.4504    1.65608  -0.77593     2.77068    0.796914   -0.504946  
C -2.78607   1.44768  -1.14165     1.04977   -0.579424    0.398663  
C -3.57111   2.53225  -1.45604    -1.00369   -0.270059   -0.48559   
C -3.05181   3.80642  -1.47878     1.3314    -0.64653     0.65112   
N -3.88121   4.84999  -1.89622    -1.08687    1.65741    -1.51906   
O -4.50418   5.48909  -1.07465     0.231001  -0.231706    0.135314  
O -3.95249   5.05852  -3.10633     0.173496  -0.283906    0.839536  
C -1.71672   4.02595  -1.1326     -0.0824948 -0.304245    0.399135  
C -0.929021  2.96232  -0.732904   -1.40448    0.427795   -0.621362  
C  1.62009  -1.1539    1.04866    -1.30736    0.904706   -0.39      
C  2.46491  -2.12548   1.4854      0.686861  -0.142964   -0.0334539 
H  6.62358  -3.44962   1.95323     0.43684    0.215898   -0.298137  
H  5.7721   -2.47356   3.08692     0.259238   0.44038    -0.212661  
H  6.41242  -1.67398   1.60247    -0.545971  -0.632918   -0.0966896 
H  4.2235   -5.11072   1.81799    -0.0107471  0.21347    -0.224321  
H  4.00418  -4.52768   0.139586   -0.602663   0.00322508 -0.215122  
H  5.5695   -4.82997   0.726006    0.789719  -0.0735777   0.00542843
H  5.11422  -1.329    -0.472203   -0.366581   0.0376481   0.287513  
H  3.58354   0.283156 -1.33459    -0.468525  -0.0773159   0.652557  
H  1.27083   1.8534    0.302338   -0.222041  -0.707546    0.367482  
H -0.425604 -0.152103 -1.26121     0.190855  -0.340846    0.0507159 
H -3.19657   0.450762 -1.16875     0.0286742 -0.0506401  -0.0846902 
H -4.60149   2.40918  -1.82773     0.537439  -0.143164    0.438137  
H -1.28137   4.99221  -1.1889      0.0679443  0.712962   -0.0399845 
H  0.120254  3.05773  -0.529917   -0.149162   0.516955    0.0207386 
H  0.61433  -1.04199   1.46078     0.264217  -0.334765    0.090963  
H  2.10455  -2.7863    2.24831     0.212911  -0.36347     0.130845  
36
Energy=-233.0683114 Properties=species:S:1:pos:R:3:forces:R:3
C  6.71871   0.540365  1.61645   -0.172561    1.47808    -0.666715  
N  6.07986  -0.171317  0.535389   2.54475    -1.01634     0.0315225 
C  6.94095  -0.536492 -0.587814  -0.3598     -0.637112    0.627178  
C  4.73326  -0.196112  0.381585  -1.29275    -0.346791   -0.142912  
C  4.01475   0.979745  0.187606   0.0275607   0.544991    0.0305584 
C  2.64906   0.985603  0.0658783 -1.13539     0.104172   -0.434842  
C  1.89427  -0.220467  0.156092   0.736907    1.22786    -0.0356051 
C  0.449662 -0.34104   0.136457  -0.473652   -0.618573    0.602165  
C -0.466328  0.582542 -0.192782   0.0814516   1.46847     0.248146  
C -1.92574   0.574035 -0.240901   0.57073    -1.18738     0.0287125 
C -2.60763  -0.401133  0.497525  -0.286124    0.231781   -0.0919093 
C -3.959    -0.565539  0.302128  -0.159826   -1.14574     0.811757  
C -4.63677   0.164533 -0.64726    0.806812    0.640076   -0.165034  
N -5.98743  -0.127609 -0.850587  -1.38348    -0.0740742  -1.26248   
O -6.69141  -0.385973  0.102915   0.145072   -0.0999798   0.258717  
O -6.39977  -0.120425 -2.00941    0.28751     0.163352    0.519802  
C -3.96491   1.12837  -1.40233    0.556527   -0.0193703   0.32265   
C -2.62416   1.37042  -1.16716    0.108943   -0.863858    0.356337  
C  2.66301  -1.3777    0.312938  -1.55184    -0.453931    0.00181008
C  4.02043  -1.40589   0.384036   0.314549    0.358344    0.0923524 
H  6.0162    0.701752  2.42963    0.032775   -0.478119    0.201684  
H  6.89263   1.56547   1.22596    0.573687    0.0392721   0.372114  
H  7.68517   0.128821  1.97485   -0.816627   -0.0985815  -0.384156  
H  7.36628  -1.54883  -0.461921  -0.178244    0.208835   -0.0922343 
H  6.39278  -0.47376  -1.51151   -0.44394    -0.273759   -0.325568  
H  7.75825   0.144307 -0.712125   0.54385     0.556689    0.298544  
H  4.55415   1.92757   0.0863206 -0.16288    -0.409515    0.17507   
H  2.18463   1.95841  -0.178586   5.3489e-05 -0.745358    0.315866  
H  0.107581 -1.32403   0.508058   0.0879714   0.390487   -0.556232  
H -0.115875  1.58992  -0.388381   0.383605   -0.008317   -0.455668  
H -2.08212  -1.01      1.21601    0.0076015   0.00813011 -0.0733529 
H -4.51892  -1.37395   0.800066   0.365059    0.549882   -0.0423677 
H -4.45506   1.66952  -2.17257   -0.501573    0.28606    -0.365842  
H -2.03906   2.04168  -1.76579   -0.14716     0.311252   -0.129465  
H  2.0665   -2.28981   0.391452   0.455172   -0.0235521  -0.0411154 
H  4.48797  -2.36148   0.513746   0.435265   -0.0673625  -0.0294884 
36
Energy=-233.010984106 Properties=species:S:1:pos:R:3:forces:R:3
C  1.44065    -4.92544  -0.759234  -0.166129   0.292462   -0.560937 
N  0.00398623 -4.69831  -0.611641   1.71376   -3.25825    -1.32074  
C -0.836049   -5.86782  -0.520887   0.0892245 -0.285073    0.636777 
C -0.424216   -3.45214  -0.336808  -1.2132     2.27724     1.42202  
C -0.731153   -2.51376  -1.34123   -0.178046  -1.38576     0.0907291
C -1.12771    -1.24859  -1.05875   -0.23917    1.25823     0.388085 
C -1.17633    -0.751631  0.275118   0.0338717 -1.15665    -1.29826  
C -1.41779     0.610495  0.594464  -0.0409371  0.783434    0.114061 
C -1.64192     1.62501  -0.275666  -0.153491  -0.70983    -0.191439 
C -1.96972     2.97452   0.0844625  0.536435   0.0774879   0.0921662
C -1.73158     3.52307   1.36503    0.484935  -0.414972   -0.306725 
C -1.98708     4.84522   1.62327   -0.476974  -0.0521796  -0.160291 
C -2.57972     5.62434   0.615607   0.593423  -0.208743    0.287519 
N -2.92299     6.98408   0.877012  -0.54997    0.04602     0.998669 
O -2.83971     7.36518   2.04359    0.194986  -0.15608    -0.676817 
O -3.3789      7.66462  -0.0199159  0.212645  -0.0349471  -0.1937   
C -2.77118     5.09055  -0.658672  -0.147495   0.526315    0.257835 
C -2.45232     3.79798  -0.94645   -0.076584  -0.5538      0.407533 
C -0.963992   -1.7197    1.26065    0.287307   1.4711      0.782716 
C -0.621621   -3.00332   0.994705   1.08211   -1.11744    -0.405034 
H  1.9631     -4.49892   0.0955255  0.259437   0.0282205   0.0972996
H  1.72433    -4.37104  -1.67239    0.450171  -0.290494    0.252884 
H  1.74854    -5.9946   -0.858485  -0.659533   0.891158    0.0467653
H -0.438342   -6.84362  -0.895707   0.0783923  1.26344    -0.191464 
H -1.06357    -6.06091   0.511652  -0.268896  -0.316446    1.01923  
H -1.77117    -5.63345  -0.979316  -0.706122  -0.0749343  -0.658119 
H -0.796106   -2.89208  -2.34791    0.349718   0.112788   -0.234155 
H -1.3824     -0.604457 -1.89782    0.058444  -0.0201096   0.276892 
H -1.38017     0.830372  1.65878   -0.147564   0.0114308  -0.123777 
H -1.67989     1.42591  -1.36046    0.0363064  0.00956517  0.702256 
H -1.21581     2.92907   2.1255    -0.403766   0.16512    -0.330402 
H -1.78754     5.21898   2.61407   -0.056242   0.340817   -0.10045  
H -3.18778     5.74529  -1.38396   -0.242413   0.361648   -0.568588 
H -2.61596     3.34368  -1.91909    0.0229848  0.349753    0.126909 
H -0.895573   -1.38927   2.29791   -0.326394  -0.0109677  -0.151512 
H -0.282752   -3.59134   1.85469   -0.431223  -0.219579   -0.52793  
36
Energy=-230.986698109 Properties=species:S:1:pos:R:3:forces:R:3
C  4.1705     -0.546063   -0.557297  -0.395303    0.312839  -0.28532  
N  3.5956      0.772289   -0.291449   2.86707    -0.551539   0.509358 
C  4.38184     1.96079    -0.522875   0.459598   -0.462229   0.122499 
C  2.27591     0.840891   -0.0353796 -3.11039     0.666694  -0.019842 
C  1.7425      0.686435    1.25893    1.08527     1.01715   -0.515081 
C  0.410021    0.720748    1.50597   -1.8028     -0.0887535  0.220283 
C -0.55034     0.826896    0.459563  -0.237171   -3.55662   -0.902421 
C -1.89968     0.00196585  0.544439   0.18032     3.39619    0.593187 
C -2.79054    -0.599505   -0.280921   1.69429    -0.926653  -2.38654  
C -4.22839    -0.84827    -0.26025    0.462941    0.212318   2.48828  
C -5.01073    -1.86378    -0.855353   1.6108      0.0846938  0.121123 
C -6.3165     -2.0556     -0.483583  -0.26684     0.734909   0.110474 
C -6.89201    -1.1615      0.434569   0.815597   -0.72749   -0.837807 
N -8.28116    -1.30675     0.730895  -1.23727     1.19211    0.915002 
O -9.05039    -0.449842    0.298401   0.831555   -0.791333   0.0334877
O -8.61407    -2.17242     1.51527    0.195539   -0.195267  -0.457153 
C -6.10406    -0.189926    1.05146   -1.16451    -0.0881021 -0.0573137
C -4.78609    -0.0381875   0.742992  -0.47359    -0.0514536 -0.621347 
C -0.00451365  1.07626    -0.802733  -1.60074    -0.602979  -0.27493  
C  1.32606     1.10107    -1.05686    1.56337    -0.346084  -0.192426 
H  5.21853    -0.418739   -0.823583  -0.0697433  -0.123569   0.0353189
H  3.6125     -0.908168   -1.44001    0.355885   -0.490045   0.23311  
H  4.10806    -1.30241     0.262331  -0.182363    0.756829  -0.346358 
H  4.76483     2.5374      0.355575  -0.774079   -0.469702  -0.119194 
H  5.27304     1.65801    -1.04178    0.552553   -0.173402  -0.32985  
H  3.8599      2.59814    -1.20178   -0.512558    0.824365  -0.240669 
H  2.44727     0.702849    2.07367    0.0359703  -0.393496   0.156846 
H  0.0903527   0.632431    2.54222   -0.180067   -0.175369  -0.199499 
H -2.26231     0.47088     1.45612   -0.664699   -0.716212   0.452493 
H -2.44569    -1.078      -1.21365    0.71786     0.462834   0.188654 
H -4.54189    -2.59256    -1.52336   -0.10844     0.442111   0.112305 
H -6.87269    -2.84396    -0.963539  -0.215716    0.0247918  0.167349 
H -6.59291     0.427652    1.76415   -0.209721    0.481423   0.536688 
H -4.15284     0.726445    1.1829    -0.520259   -0.231449   0.0526062
H -0.677009    1.07593    -1.66153    0.00593891  0.16038    0.238294 
H  1.60646     1.0966     -2.11589    0.291686    0.392119   0.498393 
36
Energy=-232.121907977 Properties=species:S:1:pos:R:3:forces:R:3
C -5.90691   2.82753    1.568     0.226505   0.686825    0.669302 
N -4.64442   2.6355     2.28016  -1.57066    1.58792     0.50269  
C -4.5631    2.9251     3.69253  -0.39501    0.476744   -0.150835 
C -3.6724    1.94712    1.65315   2.32269   -2.39442    -0.840301 
C -2.71419   2.56477    0.826127 -0.739278   0.223473    1.51108  
C -1.75919   1.86248    0.168486  1.56189   -1.6844     -1.2536   
C -1.71273   0.439273   0.19748  -1.6707    -0.239025    1.00431  
C -1.0522   -0.665318  -0.526072  2.73795    2.02439    -1.05081  
C  0.300158 -0.712692  -0.452009 -1.33318    0.97569    -0.0657677
C  1.16386  -1.48937   -1.30116   0.785037  -0.848919   -0.17797  
C  1.3288   -1.36847   -2.69961  -0.396385   0.824798    0.884753 
C  2.21955  -2.16266   -3.37479  -0.0570183 -0.645729    0.235169 
C  2.8988   -3.16571   -2.66337  -0.174807   0.924108   -0.345954 
N  3.77566  -4.04697   -3.36321  -0.418477  -0.964984   -0.683532 
O  3.50198  -4.30649   -4.53403   0.243984   0.536428    0.717737 
O  4.67446  -4.58608   -2.74922   0.0361596  0.246339    0.083888 
C  2.76603  -3.25137   -1.27758   0.523131  -0.407614   -0.557325 
C  1.93871  -2.41846   -0.586907 -0.498065   0.279123   -0.347058 
C -2.60612  -0.149959   1.09646  -0.0834871 -0.645567   -0.724844 
C -3.53017   0.543448   1.80423  -1.55712    0.865047    0.254504 
H -5.80994   2.49411    0.536053  0.113022   0.00748887  0.141653 
H -6.06178   3.92181    1.58349  -0.514111  -0.316229   -0.227992 
H -6.79256   2.31679    2.01804   0.648136   0.210023   -0.0756758
H -3.71294   3.53914    4.08114  -0.15266   -0.682428   -0.868331 
H -5.43449   3.5023     3.94292  -0.552616   0.395999    0.0892594
H -4.65891   2.01335    4.23942   0.33739   -0.787382    0.799682 
H -2.66806   3.64045    0.865469 -0.145318   0.141595   -0.381823 
H -1.03602   2.42695   -0.416501 -0.046636  -0.278967   -0.0977403
H -1.55624  -1.24241   -1.29772  -0.162981   0.192207    0.443499 
H  0.833121 -0.13181    0.320254 -0.432769  -0.240123   -0.415951 
H  0.843416 -0.548338  -3.23715  -0.0583872 -0.434901    0.315407 
H  2.31252  -2.0326    -4.44046   0.272589  -0.209134   -0.0204683
H  3.3372   -4.00728   -0.797296  0.364007  -0.471308    0.424159 
H  1.79046  -2.47797    0.487182  0.229709  -0.116866   -0.253919 
H -2.68711  -1.23771    1.10047   0.260739   0.188539    0.177652 
H -4.29569  -0.0604703  2.30366   0.296731   0.581253    0.285161 
36
Energy=-232.482452379 Properties=species:S:1:pos:R:3:forces:R:3
C -0.523395  -5.47546   1.4054    -0.283044   -0.689138   -0.797432  
N -0.712443  -4.87723   0.0842235  0.143367   -1.81745     0.742271  
C -1.02199   -5.71964  -1.0477     0.0130931   0.198506   -0.28192   
C -0.878805  -3.54226   0.0392576 -1.24973     3.08763    -0.445851  
C  0.200619  -2.64363  -0.065317  -0.424681   -1.34819    -0.575074  
C  0.0299669 -1.29882  -0.0741461 -0.515123    2.07718     0.08122   
C -1.24782   -0.697702  0.111423  -0.216181   -1.57205    -0.0970411 
C -1.67337    0.664826  0.297735   1.8631      1.25318    -0.307849  
C -1.0023     1.66162  -0.328899  -0.271042   -0.572917   -0.231807  
C -1.28617    3.06358  -0.21674    0.136959    0.300978    0.454438  
C -2.15413    3.60268   0.759723   0.615474   -0.690761    0.0981575 
C -2.31292    4.95844   0.889174  -0.048444    0.238737   -0.649652  
C -1.66731    5.80144  -0.0307017 -0.378812   -1.08849     0.773967  
N -1.91506    7.20468   0.0539151 -0.0748617   1.44401    -1.26564   
O -2.85726    7.66236  -0.590945   0.586385   -0.707781    0.794465  
O -1.1039     7.89493   0.637895  -0.210593   -0.316507    0.191621  
C -0.777909   5.26743  -0.962993  -0.40907     1.01762     0.276865  
C -0.556738   3.92637  -1.05177   -0.586973   -0.74468     0.182717  
C -2.31563   -1.59951   0.115786  -0.455928    0.837768    0.854204  
C -2.16567   -2.94522   0.0687511  0.326997   -1.49222     0.687048  
H  0.441359  -5.18113   1.81542    0.0662346   0.048912    0.0548256 
H -0.512883  -6.56029   1.19395    0.074242    0.389568    0.634994  
H -1.30958   -5.24898   2.16591    0.276822    0.00763225 -0.658525  
H -1.75893   -5.3979   -1.82503    0.12978     0.215109    1.15798   
H -0.108329  -5.85395  -1.59758    0.779147   -0.111633   -0.621073  
H -1.26717   -6.68481  -0.663147  -0.6178     -0.697847    0.00797228
H  1.16018   -3.07165  -0.303666   0.251025    0.0253824   0.365603  
H  0.917675  -0.682147 -0.198662  -0.235793    0.103774    0.139987  
H -2.42451    0.92357   1.04029    0.00410634 -0.452031   -0.389415  
H -0.23273    1.42242  -1.08282   -0.448559   -0.0642336   0.560292  
H -2.60619    2.94652   1.50956    0.0725725   0.263555   -0.491053  
H -2.9838     5.32287   1.64964    0.0677316   0.295468   -0.0327952 
H -0.294324   5.96402  -1.60268    0.433928    0.335725   -0.490395  
H  0.106116   3.47655  -1.7849    -0.0494819   0.356963    0.149571  
H -3.31026   -1.21565   0.346322   0.158058    0.0386162  -0.346293  
H -3.0648    -3.53034   0.290964   0.477088   -0.170385   -0.526385  
36
Energy=-232.71070222 Properties=species:S:1:pos:R:3:forces:R:3
C -4.60916    3.27126     3.16731  -0.550098   -0.182243  -0.331414 
N -4.72231    1.84453     2.8651   -0.509579    0.783587   2.24287  
C -5.91328    1.11228     3.22533  -0.0254294   0.655782   0.458125 
C -3.78451    1.30884     2.06173   1.57137    -1.52107   -2.40813  
C -2.56537    0.799163    2.54913  -1.41332    -0.0151511  0.362572 
C -1.60922    0.293391    1.73201   1.37775    -0.665366  -1.4649   
C -1.73375    0.323423    0.313523 -1.30124     0.530377   0.675623 
C -0.823188   0.00587819 -0.754214  1.81104    -0.965824   0.82681  
C  0.084446  -0.985882   -0.583275 -0.811345   -0.501676   0.142411 
C  1.05166   -1.45832    -1.53543   0.369582    0.793423  -0.354768 
C  1.00011   -1.11388    -2.90516  -0.101687    0.566353   0.574462 
C  2.02466   -1.44596    -3.75373  -0.019329   -0.623265   0.0977625
C  3.08636   -2.21908    -3.25501  -0.429442    0.7752    -0.231504 
N  4.12472   -2.63342    -4.14126  -0.2164     -0.918037  -0.702069 
O  3.81822   -2.84633    -5.31335   0.114448    0.505642   0.711335 
O  5.22494   -2.86723    -3.68267   0.0223528   0.204476   0.137316 
C  3.15423   -2.51782    -1.8943    0.448165   -0.121564  -0.606616 
C  2.17721   -2.1291     -1.02854  -0.934482   -0.0953322 -0.100507 
C -2.98517    0.741015   -0.148072  0.752123    0.511535  -0.952191 
C -3.97264    1.19696     0.659791 -0.795266    1.16917    0.963897 
H -5.04307    3.45997     4.14792   0.0375172   0.111282   0.0481358
H -5.23731    3.74937     2.39367   0.286313    0.593983   0.308613 
H -3.58502    3.71678     3.14723  -0.706927   -0.854778  -0.144254 
H -5.85627    0.349831    4.04157   0.645932    0.294493  -0.648377 
H -6.62872    1.82721     3.58895  -0.443037    0.48158    0.221356 
H -6.34847    0.697681    2.34314  -0.256559   -0.747229  -0.608297 
H -2.489      0.676375    3.61677   0.278161    0.314062   0.149633 
H -0.715651  -0.114991    2.19954   0.00976126  0.105595  -0.273519 
H -0.752297   0.635835   -1.63777  -0.411444   -0.148565   0.274985 
H  0.0344109 -1.63472     0.307996 -0.0492024   0.675853  -0.262913 
H  0.202384  -0.462152   -3.27401   0.197739   -0.504493   0.189342 
H  1.94183   -1.16011    -4.7894    0.334595   -0.109264  -0.085839 
H  4.00301   -3.07229    -1.57738   0.55121    -0.325304   0.334876 
H  2.18521   -2.37052     0.030161  0.243404    0.0189536 -0.265535 
H -3.11681    0.875679   -1.22246  -0.0131247  -0.336581   0.166716 
H -4.81263    1.68435     0.152795 -0.0635515  -0.455597   0.553989 
36
Energy=-231.873489126 Properties=species:S:1:pos:R:3:forces:R:3
C -0.581143   0.0898186  5.70726   0.283068  -0.510566  -0.0152068
N -1.3093    -0.845258   4.8512    0.350379  -0.36938    3.49074  
C -2.28171   -1.70561    5.48049  -0.231031   0.385882   0.332828 
C -1.21077   -0.698624   3.51679  -0.677386   0.494502  -3.05058  
C -0.206521  -1.32579    2.75406  -1.14348   -0.41692    1.24381  
C -0.0901959 -1.1462     1.41543   0.121601   0.859022  -2.53186  
C -0.922528  -0.239109   0.699238 -0.568099   1.20847    1.05755  
C -0.96054    0.55121   -0.587633  1.45177   -2.87307   -1.34447  
C -1.45864   -0.0889956 -1.67328  -1.0885     0.17974    1.0393   
C -1.41801    0.314868  -3.05445   0.738777   0.888667  -0.36879  
C -1.36307    1.67029   -3.45103   0.569741  -0.44616    0.746094 
C -1.12591    2.01262   -4.7574   -0.529584  -0.331596  -0.552009 
C -1.03159    0.988095  -5.714    -0.539933   0.356679   0.783668 
N -0.924573   1.30046   -7.10363   1.51245    0.589661  -0.707856 
O  0.0922583  0.877319  -7.65141  -0.797924  -0.154402   0.16508  
O -1.70947    2.05717   -7.63915  -0.092003  -0.377581   0.50889  
C -1.04192   -0.347171  -5.31109   0.100632   0.530268  -0.738088 
C -1.20358   -0.697383  -4.00478  -0.634546   0.334855   0.852072 
C -1.97171    0.298463   1.45006   0.150949   0.657565  -0.605316 
C -2.1352     0.0841317  2.77783   0.333386   0.230579   1.83922  
H -0.575131   1.07689    5.24775   0.0461922  0.131558   0.0210841
H  0.451632  -0.302656   5.73918  -0.036999   0.496685   0.390191 
H -0.976313   0.191329   6.74712   0.100697  -0.355755  -0.966364 
H -2.03489   -2.14812    6.47754   0.570469   0.303784  -0.962345 
H -3.17905   -1.14273    5.6625   -0.958531   0.482152   0.27391  
H -2.55835   -2.46421    4.78225   0.0302388 -0.790631  -0.336815 
H  0.369872  -2.08727    3.25274   0.385788   0.143386   0.0353818
H  0.691242  -1.70218    0.901576 -0.0725036  0.266357  -0.124099 
H -0.302613   1.40405   -0.737083 -0.218229  -0.127087   0.372905 
H -2.1248    -0.959504  -1.54554   0.764666   0.140121   0.283918 
H -1.37727    2.46084   -2.69473  -0.236837  -0.421741  -0.264848 
H -1.09061    3.05915   -5.01186   0.0656163 -0.0413768 -0.324765 
H -0.927436  -1.0704    -6.08058   0.0971209 -0.597594  -0.389631 
H -1.24556   -1.72696   -3.66216   0.12971    0.177749  -0.269722 
H -2.58966    1.07002    0.988966 -0.0657447 -0.353528  -0.0281821
H -2.8674     0.729458   3.27544   0.088079  -0.690297   0.144304 
36
Energy=-231.511598258 Properties=species:S:1:pos:R:3:forces:R:3
C -0.437922  2.08829    5.18774   0.704715   -0.227541   -0.0718518
N  0.25607   2.49623    3.96642  -0.490602    1.7446      1.70925  
C  1.51289   3.20379    4.03597  -0.36286     0.20701     0.605952 
C -0.200002  1.99715    2.80248  -0.26991    -1.56528    -2.89998  
C -1.22824   2.61145    2.06155   1.41484     0.439627    0.61029  
C -1.70844   2.08538    0.908127 -1.06543    -1.4409     -1.83476  
C -1.26717   0.826026   0.410306 -0.102152   -2.39368     0.901334 
C -1.87573  -0.411456  -0.344871 -0.0862563   3.2179     -2.0578   
C -1.24342  -0.957618  -1.41188   1.30812     0.0228852   1.74136  
C -1.70256  -1.78555   -2.50829  -1.91986    -0.550019    0.185831 
C -2.115    -3.13181   -2.38601   0.0225135   0.800006    0.688421 
C -2.79257  -3.75566   -3.40175   0.349484    0.0498765  -0.605024 
C -2.98751  -3.05949   -4.60632  -0.156451   -0.0336163   0.748086 
N -3.62434  -3.70244   -5.70911   0.245137   -1.21208    -0.188763 
O -3.93938  -4.88156   -5.5558   -0.00792347  0.802171   -0.0231028
O -3.72911  -3.11217   -6.76555  -0.119112    0.203994    0.2297   
C -2.61854  -1.71809   -4.70569  -0.148102   -0.597456   -0.504191 
C -2.01028  -1.06686   -3.67557   0.796108   -0.266315    0.608928 
C -0.18252   0.279159   1.10166  -0.206473   -0.666797   -0.405693 
C  0.346233  0.821865   2.22483   0.222286    0.477491    1.66873  
H -0.334493  2.87607    5.93218  -0.0787881  -0.011805    0.0980386
H  0.126157  1.19773    5.52002  -0.552089   -0.026812    0.500511 
H -1.52179   1.83374    5.09724   0.981896    0.292892   -0.452093 
H  1.62568   4.17753    3.4975   -0.583434   -0.862368   -0.167463 
H  1.67143   3.45918    5.06787   0.0597644   0.157829    0.649911 
H  2.30386   2.53259    3.78417   0.875882   -0.339054   -0.593586 
H -1.50825   3.60713    2.36319  -0.371309   -0.021781    0.14506  
H -2.47585   2.64923    0.381842 -0.0281297  -0.289885   -0.028055 
H -2.96242  -0.433229  -0.310922  0.122034   -0.213437    0.084033 
H -0.141461 -0.943052  -1.46962  -0.315744    0.748451    0.173446 
H -2.01395  -3.64819   -1.42668   0.191825    0.274293   -0.403926 
H -3.08872  -4.78227   -3.26188  -0.194746   -0.00496456 -0.295098 
H -2.82946  -1.24069   -5.63084  -0.13885     0.437648   -0.553769 
H -1.68426  -0.0325263 -3.73087  -0.266495   -0.189998   -0.117658 
H  0.144507 -0.725563   0.830805  0.0961699   0.343794   -0.063386 
H  1.04611   0.183716   2.77539   0.073941    0.69332    -0.0826821
36
Energy=-231.636014616 Properties=species:S:1:pos:R:3:forces:R:3
C -2.83964  -2.24868    4.70169   0.234827   0.300798  -0.619866 
N -3.8199   -1.71471    3.75714  -0.0998707 -2.42448    2.99869  
C -5.18459  -1.61724    4.21517  -0.0164403  0.404423   0.418421 
C -3.37456  -1.15591    2.61642   0.444672   2.08315   -2.31391  
C -3.13472  -1.90203    1.4462   -1.4252    -0.0178535  1.00207  
C -2.65218  -1.34018    0.310781  0.419844   0.659352  -0.881681 
C -2.2694    0.030297   0.249051  1.8914    -2.70622    1.25844  
C -1.19978   0.296106  -0.783473 -0.933422   2.06266   -0.391515 
C  0.137349  0.340581  -0.999614 -2.10446   -0.414422   2.40124  
C  0.789421  0.951481  -2.12754   0.484115   0.102187  -0.938768 
C  0.78152   2.31756   -2.48978  -0.164308  -0.607113   1.20023  
C  1.48153   2.7603    -3.58249   0.0849788 -0.45311   -0.401085 
C  2.13223   1.81435   -4.39206  -0.644428   0.757337   0.655557 
N  2.74815   2.26715   -5.59868   1.20333   -1.14528   -0.707156 
O  2.70742   1.50666   -6.56463  -0.292404   0.550654   0.64398  
O  3.41466   3.2823    -5.57198  -0.554688   0.200036   0.109943 
C  2.17408   0.474801  -4.00574   0.263934   0.502725  -0.889728 
C  1.5429    0.0361187 -2.88129  -0.547262   0.40628    0.373158 
C -2.60358   0.775359   1.38338   1.62701    1.0394    -1.51104  
C -3.13859   0.23894    2.50661  -0.211519  -1.04794    1.3521   
H -2.99425  -1.76803    5.66635   0.137311  -0.0201517  0.209658 
H -1.85914  -1.94063    4.295    -0.232571  -0.367225   0.433151 
H -2.85068  -3.35479    4.85712  -0.191563   0.617729  -0.345563 
H -5.46975  -2.1289     5.16791   0.824529  -0.074101  -0.98772  
H -5.42656  -0.585332   4.3935   -0.25363    0.986001   0.223123 
H -5.81719  -1.92308    3.41154  -0.719948  -0.572623  -0.448921 
H -3.50574  -2.91348    1.43734   0.335499  -0.289533   0.0598034
H -2.53555  -1.98589   -0.557124  0.232354   0.245956   0.0642101
H -1.86381   0.770577  -1.50214   0.665518   0.331969  -1.11741  
H  0.830337 -0.130385  -0.281407 -0.441757   0.183566  -0.268341 
H  0.324246  3.05571   -1.82405  -0.0931818 -0.449071  -0.314969 
H  1.44752   3.81124   -3.8182    0.220473  -0.0230581 -0.240639 
H  2.71549  -0.180559  -4.64266   0.328342  -0.541127  -0.360726 
H  1.53144  -1.00375   -2.56867   0.213692   0.220817  -0.216302 
H -2.25626   1.80783    1.43955  -0.176829  -0.0855194 -0.195326 
H -3.15285   0.894229   3.38443  -0.508346  -0.416204  -0.253116 
36
Energy=-232.391426033 Properties=species:S:1:pos:R:3:forces:R:3
C  2.86617  -2.94403    2.76114  -0.206052    0.458769   0.41966  
N  2.77597  -1.51984    2.44345   1.75379    -0.375906   1.93238  
C  3.94332  -0.686378   2.61352   0.0894091   0.0538167  0.409687 
C  1.70427  -1.08084    1.75746  -2.01901     1.05296   -2.30353  
C  0.516748 -0.660891   2.38759   1.54123     0.116705   0.199814 
C -0.57231  -0.253521   1.69066  -1.66154     0.535273  -1.41734  
C -0.622701 -0.306025   0.268256  1.80017    -0.286791   0.39955  
C -1.67533  -0.0961059 -0.693808 -2.36677     1.15123    1.22594  
C -2.60999   0.854524  -0.45028   0.778382   -1.23714    1.1577   
C -3.835     1.0739    -1.17988  -0.676482    0.595213  -0.833286 
C -5.07854   0.412896  -1.06098   1.03509     0.219785   0.885487 
C -6.15218   0.789633  -1.82611   0.130066    0.212318  -0.574794 
C -5.96704   1.78526   -2.7998    0.083665   -0.126176   0.682861 
N -7.03789   2.15359   -3.66745  -0.934259   -0.938044  -0.230738 
O -8.14321   1.68249   -3.40397   0.612727    0.461677  -0.0557391
O -6.80808   2.80767   -4.66486   0.18461     0.177328   0.311312 
C -4.75158   2.4644    -2.88239  -0.677775    0.0216183 -0.438881 
C -3.70052   2.14737   -2.07617   0.00646464 -0.644094   0.183537 
C  0.592245 -0.631003  -0.341496 -0.790092   -0.527649  -0.777025 
C  1.70696  -0.986388   0.34169   0.984429   -1.1718     0.884416 
H  2.76264  -3.52417    1.84561   0.0106209  -0.23911   -0.099337 
H  2.00081  -3.14503    3.41874   0.365974   -0.375091  -0.128132 
H  3.80734  -3.26249    3.27157  -0.74464     0.656401  -0.395726 
H  3.83379   0.422401   2.71073  -0.628335   -0.988876  -0.510078 
H  4.39914  -0.983345   3.54046   0.307523   -0.174788   0.714694 
H  4.65163  -0.936628   1.85509   0.83843     0.301789  -0.904842 
H  0.563468 -0.520136   3.45472  -0.232818   -0.32624    0.191241 
H -1.43192   0.0915162  2.26147  -0.0448936  -0.0996557 -0.265981 
H -1.8252   -0.778371  -1.52723   0.345148    0.178931   0.214356 
H -2.48086   1.55496    0.392679  0.0998583  -0.456254  -0.376395 
H -5.23323  -0.318522  -0.262064  0.281129    0.124009  -0.457152 
H -7.08066   0.257738  -1.69878  -0.163352    0.211991  -0.206602 
H -4.69166   3.23184   -3.61433   0.13582     0.554703  -0.455213 
H -2.73265   2.6362    -2.13495  -0.342911    0.0620448 -0.0879204
H  0.600325 -0.779252  -1.42211   0.00523861  0.356693   0.160374 
H  2.5153   -1.41542   -0.260545  0.0991488   0.464364   0.545691 
36
Energy=-231.794454356 Properties=species:S:1:pos:R:3:forces:R:3
C -5.83239    2.53963   1.37019   0.435778  -0.018777   0.392395 
N -4.64132    3.30059   0.993789 -2.52158    0.892296   0.318739 
C -4.57995    4.68779   1.38843   0.598954  -0.214721   0.362309 
C -3.58265    2.61229   0.527616  2.83854   -1.18887   -0.178558 
C -3.42836    2.28217  -0.832842 -0.257418   1.32845    0.64767  
C -2.37825    1.55792  -1.29158   1.35876   -1.24119   -0.533489 
C -1.40199    1.00339  -0.41526  -1.10236   -3.27792    1.26566  
C -0.790025  -0.460387 -0.593436  0.991056   3.99566   -1.31844  
C -0.0801825 -1.31426   0.183501 -1.35722    0.965884   0.431191 
C  0.867445  -2.28227  -0.289089 -0.0211763  0.0159901 -0.260152 
C  1.42711   -2.25606  -1.58661  -0.0269906  0.699688   0.412175 
C  2.39779   -3.1525   -1.95296  -0.342991  -0.451762   0.128239 
C  2.75988   -4.15994  -1.04325  -0.43329    0.359593  -0.781463 
N  3.65835   -5.19193  -1.45423   1.32529    0.36845    0.878948 
O  4.2647    -5.75658  -0.545058 -0.495203  -0.155333  -0.434392 
O  3.90977   -5.35607  -2.63122  -0.503382   0.0381485  0.0452454
C  2.23761   -4.15421   0.250031  0.459151  -0.385827  -0.339816 
C  1.32664   -3.22303   0.647857 -0.501101   0.360074  -0.370352 
C -1.5152     1.42025   0.91399   0.838494  -1.14516    0.122773 
C -2.52823    2.19079   1.37841  -1.28824    0.591403   0.506042 
H -6.61835    3.23996   1.64819   0.0101198 -0.0654832 -0.0297723
H -5.51417    1.97589   2.26608  -0.65554   -0.24881   -0.129449 
H -6.24679    1.83365   0.610172  0.685265   0.614163   0.307381 
H -4.60187    4.9702    2.47037  -0.324829  -0.705873  -0.429493 
H -3.65871    5.10958   1.0298    0.629526   0.037282  -0.270736 
H -5.35182    5.18741   0.846078 -0.835664   0.61754   -0.0455236
H -4.09623    2.76938  -1.52374  -0.272332  -0.284502  -0.142577 
H -2.31987    1.38451  -2.36411   0.0757654 -0.233675   0.167135 
H -0.568548  -0.410729 -1.65693  -0.0246453 -0.943012  -0.180986 
H -0.284836  -1.37825   1.26604   0.160542   0.286892  -0.555468 
H  1.18561   -1.43496  -2.26826  -0.0771803 -0.464206   0.29654  
H  2.79633   -3.09233  -2.95234   0.243352  -0.253424   0.0547365
H  2.58278   -4.9211    0.898891  0.161171  -0.463613   0.514451 
H  0.879093  -3.20836   1.63714   0.295378  -0.169312  -0.149849 
H -0.857542   0.961235  1.65329   0.0279547  0.195     -0.24612  
H -2.60629    2.26435   2.46868  -0.0939617  0.544959  -0.454994 
36
Energy=-233.399593118 Properties=species:S:1:pos:R:3:forces:R:3
C -3.16591   0.587425   -3.62664  -2.44325    1.02166     0.427654 
N -2.00312  -0.164362   -3.66478   0.775464  -0.476615   -1.24016  
C -1.68237  -0.720506   -4.98379  -1.125      0.469618    0.596549 
C -1.07295  -0.0847545  -2.68303   1.47728    0.21943     0.331044 
C -1.42684  -0.0287781  -1.30925  -0.220845   0.0681893  -0.699498 
C -0.474201  0.0417693  -0.3352    1.26843    0.392698   -0.457361 
C  0.910531  0.0577172  -0.653435 -0.341546   0.0766087   0.155906 
C  1.96499  -0.00672369  0.344851  0.108213  -0.0634324  -1.35851  
C  1.87208   0.17048     1.66731  -0.914884   0.449438    0.31166  
C  2.93319   0.0940213   2.62129   0.41187    0.327981    0.191794 
C  4.21853  -0.350224    2.27637  -0.0949685 -0.406112   -1.02792  
C  5.25974  -0.385404    3.16909   0.11353    0.268267    0.457529 
C  5.05113   0.0371686   4.48652  -0.530587  -0.770919   -0.436327 
N  6.04751  -0.147626    5.50556   0.268075   0.147358   -1.29068  
O  7.18144  -0.395169    5.15125   0.296793  -0.111789   -0.434456 
O  5.72635  -0.0524187   6.65327  -0.717544   0.205786    1.30032  
C  3.75669   0.444902    4.82683   1.94061    0.882224    2.04057  
C  2.76648   0.569958    3.93524  -1.716      0.00775299 -0.574509 
C  1.25873   0.123652   -2.01545  -0.840781  -0.383118   -0.397013 
C  0.311501  0.0245585  -3.02302  -0.483228   0.282311    0.313389 
H -3.31895   1.14165    -4.58224   0.0449195 -0.30412     0.475447 
H -3.16129   1.35062    -2.81611   0.0631739 -0.514268   -0.40176  
H -4.05998  -0.0706308  -3.46607   0.282977   0.494771   -0.148252 
H -1.96912  -0.0627681  -5.84651   0.581128  -0.256953    0.874667 
H -0.659766 -0.963636   -4.89907   0.92361   -0.397771   -0.791179 
H -2.26674  -1.6303     -5.0918   -0.117911  -0.274668   -0.140747 
H -2.4662   -0.0341316  -1.00037   0.0738298 -0.00675625 -0.259239 
H -0.752072  0.218787    0.677175 -0.234097  -0.327014    0.503245 
H  2.92106  -0.225175   -0.141274 -0.151036   0.0536523   0.403873 
H  0.899409  0.503868    2.05567   0.429275  -0.287162    0.0178549
H  4.34688  -0.702319    1.23404   0.190059   0.216011    0.875978 
H  6.25003  -0.690959    2.90709   0.282255  -0.236999   -0.280467 
H  3.71017   0.850721    5.84252  -0.486623  -0.287999   -0.212944 
H  1.81363   0.987801    4.2961    0.398482  -0.289872   -0.485019 
H  2.26758   0.27477    -2.3311    0.532375  -0.0409999   0.137415 
H  0.589675  0.156288   -4.09599  -0.0440613 -0.147183    1.22116  
36
Energy=-232.756625104 Properties=species:S:1:pos:R:3:forces:R:3
C -2.85117  -2.85918     2.89212  -2.35067   -0.715331  -0.568572 
N -1.62857  -2.33229     3.2747    0.742244   1.02829    1.76986  
C -1.11418  -2.85141     4.54841   1.39771    0.395578  -1.54127  
C -0.850455 -1.63852     2.40947   1.37763    0.356193  -0.838925 
C -1.39007  -0.690308    1.50099   0.0524618 -0.640075   0.591156 
C -0.587918  0.00488127  0.643942  1.81578   -0.334301  -0.58513  
C  0.819895 -0.18693     0.627181 -0.0244552 -1.09867    0.318755 
C  1.86656   0.476892   -0.15757  -0.53313    0.898375   0.236094 
C  1.87471   0.668679   -1.48123  -0.686476  -1.27672   -0.346878 
C  2.81442   1.41122    -2.26491   0.68903    1.02035    0.231941 
C  2.5373    1.84031    -3.57163  -1.06052   -0.932003   0.116307 
C  3.38061   2.65562    -4.28324   0.812752   0.442535   0.117534 
C  4.57453   3.09011    -3.69716  -0.772926  -1.44963    0.0249652
N  5.57323   3.78376    -4.46329  -0.219446   1.25137    0.300263 
O  5.61252   4.99297    -4.36906  -0.263711   0.11034    0.249509 
O  6.32303   3.15606    -5.1512    0.370076  -0.996293  -0.445598 
C  4.85571   2.62719    -2.40709   1.87069    2.46359   -0.964888 
C  3.99153   1.91152    -1.67764  -0.647999  -1.13047    1.17649  
C  1.34126  -1.21031     1.44053  -0.964302  -0.0271203  0.847908 
C  0.551561 -1.91014     2.33991  -0.783615  -0.138365  -0.0542445
H -2.72193  -3.84867     2.39415  -0.183504   0.196435   0.172299 
H -3.39579  -2.21062     2.16947   0.35506   -0.37831    0.493468 
H -3.51825  -3.0085      3.78144   0.358263   0.142171  -0.740465 
H -0.494659 -2.13675     5.15222  -0.956824  -0.317574  -0.626147 
H -1.96622  -3.25107     5.02412  -0.493179  -0.211605   1.07783  
H -0.445926 -3.6575      4.25764   0.260315  -0.564527   0.502641 
H -2.4568   -0.499934    1.46169   0.162094  -0.102563   0.113288 
H -1.01473   0.61001    -0.120975 -0.220696   0.638153  -0.154955 
H  2.61005   0.943137    0.496598 -0.0873717 -0.110896  -0.360608 
H  1.16901   0.0691425  -2.07336  -0.0954694  0.538129   0.234233 
H  1.59789   1.45981    -4.01843   0.670259   0.429073   0.150669 
H  3.16245   3.01417    -5.26636  -0.310428  -0.0800044 -0.384337 
H  5.75439   3.09493    -1.99226  -0.131492  -0.585273   0.227765 
H  4.27935   1.67943    -0.640325 -0.357976  -0.0179212 -0.64409  
H  2.3656   -1.50659     1.38386   0.49558    0.162999  -0.146624 
H  0.958875 -2.77086     2.92237  -0.285758   1.03407   -0.550249 
36
Energy=-232.854911301 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82666   1.13591   -0.216224   1.34951    2.16345   -0.039503   
N  6.10092  -0.0348472 -0.362286  -0.0463402 -1.55123   -0.138967   
C  6.87717  -1.27828   -0.292158   0.0172466  1.24464    1.43897    
C  4.75179  -0.0547748 -0.240507  -1.48459   -0.529506   0.696446   
C  3.92764   0.958879  -0.796324   0.701479  -0.359816   0.223199   
C  2.56988   0.915388  -0.670444  -0.780612  -0.98237    1.12039    
C  1.92357  -0.146814   0.0173271  0.68942    0.20293    0.242863   
C  0.485604 -0.339628   0.132712  -0.13261   -0.238503  -0.0928788  
C -0.463853  0.601549   0.0920581  1.68943    0.887566   0.3184     
C -1.88425   0.451495   0.169319  -1.59159   -1.14594    0.0652933  
C -2.70039   0.641103  -0.956018   1.18799    0.561542  -0.440721   
C -4.05193   0.405501  -0.945047  -0.732849  -0.269868   0.624752   
C -4.66231  -0.0451462  0.230569   1.22849    1.13993   -0.248843   
N -6.09274  -0.123498   0.345658  -0.237359  -1.28967   -0.120378   
O -6.59885  -1.22542    0.298529   0.279071  -0.262388  -0.0009029  
O -6.72455   0.881515   0.487788  -0.0624191  1.14868    0.053352   
C -3.84367  -0.196936   1.35503   -3.08406   -1.38978    0.197777   
C -2.51286  -0.0596985  1.32011    2.00863    0.398051   0.349447   
C  2.74356  -1.08587    0.670363   0.819947   0.208345  -0.6598     
C  4.12325  -1.07941    0.533656   0.321748   0.665336  -0.150483   
H  7.35382   1.16144    0.766235  -0.0853928  0.0733076 -0.344931   
H  6.18956   2.04802   -0.25663    0.362698  -0.688908  -0.000877605
H  7.60112   1.22869   -1.02232   -0.415008   0.0688342  0.501155   
H  6.69621  -1.87504    0.640717  -0.0146075  0.313157  -0.972616   
H  6.68168  -1.76622   -1.20632   -0.166234  -1.18171   -0.644797   
H  7.91938  -0.972655  -0.256423   0.15648   -0.152515  -0.0875198  
H  4.35919   1.79813   -1.33029    0.0947588 -0.189695   0.0793624  
H  1.97485   1.74519   -0.971808  -0.308315   0.269132  -0.546951   
H  0.239532 -1.40273    0.21851   -0.286543   0.382731  -0.0246819  
H -0.127105  1.64724    0.126755  -0.0808073 -0.2742    -0.379776   
H -2.19383   1.02257   -1.86419   -0.528653  -0.347302   0.52227    
H -4.6759    0.515502  -1.806     -0.0016785  0.192671  -0.461658   
H -4.38302  -0.646124   2.19516    0.494223   0.376696   0.16065    
H -1.95809  -0.293166   2.24231   -0.0403713  0.236458  -0.67924    
H  2.33824  -1.83207    1.3178    -0.455106  -0.289132   0.124113   
H  4.76751  -1.77951    1.11742   -0.86597    0.60907   -0.682915   
36
Energy=-232.059032351 Properties=species:S:1:pos:R:3:forces:R:3
C -0.276482  4.89965   2.99284  -1.76388      0.917484    1.65878  
N  0.60297   4.45301   2.02032   1.22077      0.671999   -1.04202  
C  1.79839   5.28054   1.82298  -0.71157     -0.494996    1.55973  
C  0.548661  3.18799   1.53847   0.609002    -1.39162    -0.246691 
C -0.681608  2.54351   1.24398   0.572073     0.374156    0.421715 
C -0.714258  1.27203   0.750481  1.21311     -1.57226    -0.519195 
C  0.479801  0.541491  0.506459  3.76834     -0.135177   -1.18254  
C  0.950535 -0.621166 -0.398245 -4.8618       0.66749     1.71825  
C  2.00576  -1.40219  -0.654027  0.798506     1.43368     0.501398 
C  1.98689  -2.67863  -1.29614  -0.000761807 -0.147984   -0.878068 
C  0.810164 -3.25157  -1.80156  -0.769076     0.679791    0.459634 
C  0.789804 -4.45575  -2.45869   0.479401    -0.394729   -0.384842 
C  1.98526  -5.15877  -2.64404  -0.361343     0.437504    1.06676  
N  1.99681  -6.50205  -3.1548   -0.528129     0.693372   -0.928095 
O  1.42343  -6.71313  -4.20327  -0.396065     0.275891   -0.216045 
O  2.56706  -7.35264  -2.53776   0.835634    -0.544923    0.946362 
C  3.1462   -4.59365  -2.10506   0.567686    -2.3215     -1.85601  
C  3.18244  -3.37675  -1.54924   0.551582     1.42927     1.1024   
C  1.6916    1.13268   0.909823 -0.19573      2.06421     0.85211  
C  1.75339   2.43312   1.38657  -0.363142     0.284093    0.536172 
H  0.077208  4.61691   4.01203  -0.176703     0.221152   -0.201877 
H -1.29829   4.47151   2.88303   0.670622     0.294099    0.0226979
H -0.373065  6.01675   2.96212  -0.0206373   -0.822706    0.0418938
H  2.63862   5.03843   2.5262   -0.486516    -0.0221221  -0.747552 
H  2.00824   5.19181   0.79337   0.929609    -0.049846   -0.934303 
H  1.50149   6.30116   2.04896   0.0585941    0.162417   -0.0977524
H -1.62813   3.04545   1.41087   0.214352    -0.0252783   0.0235849
H -1.6396    0.753082  0.661664 -0.61201     -0.0970861  -0.450961 
H -0.064536 -0.911636 -0.686956  0.300996    -1.08757    -0.809893 
H  2.99796  -0.981009 -0.439034 -0.248209    -0.529883    0.186343 
H -0.123517 -2.68479  -1.61746   0.592416    -0.634312   -0.312363 
H -0.096307 -4.88408  -2.87585  -0.475579     0.00159093 -0.0165984
H  4.04215  -5.15787  -2.3833    0.0191299    0.309721    0.561444 
H  4.16764  -2.99268  -1.24166  -0.68436      0.0427332  -0.0618291
H  2.61436   0.595823  0.885896  0.181866    -0.273526   -0.185779 
H  2.70674   2.86372   1.77606  -0.928177    -0.415138   -0.586865 
36
Energy=-231.915271041 Properties=species:S:1:pos:R:3:forces:R:3
C -2.1205     4.51378   1.91878   -1.21003    2.15794   -1.07297  
N -1.23559    3.54961   2.37268    1.24431   -0.421514   1.73341  
C -1.28773    3.31208   3.82089    0.436331  -1.72644   -1.16541  
C -0.612173   2.69881   1.52246    0.404822  -1.3632    -0.443327 
C -0.0726953  3.1301    0.28206   -0.648066  -0.0824703  0.561167 
C  0.559771   2.25891  -0.555961   0.451888  -2.007     -0.23735  
C  0.709151   0.886005 -0.221556   0.917366  -2.62598    2.91187  
C  1.70023   -0.253191 -0.562992  -1.11851    3.51623   -3.35029  
C  2.04719   -1.50893  -0.260212  -0.701576   0.63513    2.09454  
C  2.86481   -2.41597  -1.00635    0.391517   0.205744  -1.24552  
C  2.61028   -3.7953   -1.0389    -0.765222   0.0905211  1.12799  
C  3.30694   -4.66328  -1.84113    0.398597   0.0771033 -0.423298 
C  4.31946   -4.1706   -2.67167   -0.184581  -0.0563062  1.16104  
N  5.18963   -5.06311  -3.38714   -0.049783   1.29425   -0.277207 
O  6.04942   -4.56042  -4.08045    0.266418   0.375664  -0.187237 
O  5.04377   -6.24484  -3.27907   -0.508991  -1.28478    0.391207 
C  4.58691   -2.7989   -2.6043     1.25004   -1.22833   -2.49368  
C  3.84619   -1.93888  -1.89521   -0.388946   1.43738    0.790675 
C  0.0712867  0.43397   0.948681  -1.01787    1.55119    1.183    
C -0.552167   1.30382   1.83012   -0.498705   0.461462  -0.183838 
H -2.68253    4.97686   2.76343    0.404522  -0.226352  -0.695922 
H -2.88324    4.10681   1.21731    0.345614   0.122218   0.214664 
H -1.57185    5.33268   1.38344   -0.527058  -0.289888   0.267944 
H -0.321809   3.0003    4.29934   -0.68427    0.690235  -0.669955 
H -1.74271    4.18182   4.2063     0.039871   0.689019   1.00164  
H -1.96322    2.46769   3.92863   -0.329731  -0.233037   0.689582 
H -0.156363   4.16419  -0.0331456 -0.109888  -0.169247   0.149234 
H  0.838921   2.56313  -1.53727    0.563899   0.36405   -0.395999 
H  2.00569    0.218208 -1.50245    1.04958   -1.08898   -0.570172 
H  1.80132   -1.86091   0.751579  -0.401829  -0.2156    -0.442012 
H  1.82104   -4.15951  -0.352356   0.530818   0.0601045 -0.587387 
H  3.09807   -5.71015  -1.897     -0.205849  -0.370976   0.197792 
H  5.3198    -2.48836  -3.35592    0.0113858  0.273846   0.536072 
H  4.08983   -0.868932 -1.98781   -0.33984   -0.5745     0.304794 
H  0.0217439 -0.603396  1.19704    0.218779  -0.373034  -0.0537662
H -1.12106    0.926191  2.71316    0.764982   0.335546  -0.821266 
36
Energy=-233.056003869 Properties=species:S:1:pos:R:3:forces:R:3
C -1.57033    1.96443    4.65615   0.657481   -0.628288     2.43741   
N -1.88963    1.95634    3.30828  -1.05785     0.623451    -1.07816   
C -2.98689    2.84823    2.91558   1.55072     0.72078      0.809944  
C -1.05088    1.44142    2.37729   0.996952    0.0820407   -1.38063   
C -0.34521    0.227078   2.58479  -0.468688    0.646294     0.178905  
C  0.487857  -0.279445   1.63048   0.604792    0.904888    -1.31477   
C  0.680968   0.383396   0.388562 -0.166759    0.519173     0.578315  
C  1.47393   -0.0963326 -0.734775 -0.249338   -0.0545536   -0.058837  
C  2.55719   -0.879074  -0.681948 -0.507193    1.08394      1.34125   
C  3.28551   -1.37113   -1.80982   1.06503    -0.914157    -0.974893  
C  4.05974   -0.56801   -2.66069  -0.70949     1.05116      0.694902  
C  4.79812   -1.07726   -3.69884   0.336221   -0.752114    -0.257707  
C  4.79278   -2.45627   -3.93551  -0.874174    0.85557      0.194968  
N  5.40653   -3.00914   -5.11166  -0.668185   -0.650348     0.408057  
O  4.86352   -3.96727   -5.62132  -0.340626   -0.236065     0.164119  
O  6.41098   -2.52176   -5.53942   1.00257     0.932194    -0.1747    
C  3.98956   -3.2421    -3.10189   2.03335    -1.69958     -1.76104   
C  3.34594   -2.75951   -2.03233  -1.18979     0.252176     1.36485   
C  0.0774361  1.64484    0.229884 -0.793583   -0.218339     0.749235  
C -0.795339   2.16705    1.17213   0.0942202  -0.224912     0.711093  
H -2.46183    1.73003    5.28389   0.453589    0.00930584  -0.24103   
H -1.18574    2.94802    5.00843  -0.042386   -0.269412    -0.150324  
H -0.784439   1.19533    4.87762  -0.663437    0.725735    -0.0853383 
H -2.6588     3.73183    2.3067   -0.417044   -0.900761     0.2725    
H -3.70155    2.2123     2.47191  -0.964777   -0.146022    -0.9518    
H -3.38301    3.25244    3.84326  -0.226682    0.0706888   -0.0132658 
H -0.446578  -0.325428   3.51223  -0.103072    0.163098    -0.0925954 
H  1.1117    -1.11401    1.84902   0.00451435 -0.68847      0.00370744
H  1.03856    0.2211    -1.68755   0.381659   -0.256337     0.108527  
H  2.9973    -1.05008    0.310588 -0.250775   -0.36157     -0.41354   
H  4.02413    0.521614  -2.46487   0.167628   -0.742856    -0.261643  
H  5.4166    -0.477341  -4.3315    0.113879    0.43186     -0.163988  
H  4.12448   -4.31131   -3.29443  -0.563946    0.185135     0.178768  
H  2.81795   -3.48414   -1.39289   0.186433    0.665374    -0.187152  
H  0.283446   2.2643    -0.615157  0.17516     1.67669e-05 -0.521145  
H -1.20622    3.20016    1.07284   0.433606   -1.17909     -0.113987  
36
Energy=-231.94631545 Properties=species:S:1:pos:R:3:forces:R:3
C  6.80585   -1.21239   -1.38792    1.43183    0.822899   -2.27462 
N  5.77825   -1.61513   -0.550863   0.372046  -1.14363     0.627371
C  6.24874   -2.38584    0.605652  -0.479135  -0.526992   -1.02532 
C  4.54674   -1.05314   -0.604854  -1.04099    0.57633     0.877398
C  3.90624   -0.752871  -1.83581    0.678828   0.0121069   0.532217
C  2.66151   -0.195338  -1.86854   -1.46281    0.739893    1.24155 
C  1.9525     0.103961  -0.674076  -1.04233   -1.31042     3.63989 
C  0.470868   0.239418  -0.246573   1.7172     1.58486    -4.5629  
C -0.335494   0.406012   0.807449   1.66013   -0.855162    0.830843
C -1.68745    0.869116   0.810439  -0.909438  -0.366713   -0.590325
C -2.13263    1.84167   -0.0975073  1.04047    0.24636    -0.524532
C -3.43636    2.26478   -0.15711   -0.543749  -0.171851    0.211393
C -4.37935    1.7135     0.717289   0.933109   0.49441     0.27925 
N -5.71111    2.24307    0.823716   0.752674   0.241391   -0.965073
O -6.0228     3.14709    0.0765812  0.191274   0.269469   -0.362527
O -6.45499    1.78023    1.63726   -0.655474  -0.762933    1.08363 
C -3.91594    0.770239   1.64095   -2.97995   -0.0728993  -0.207596
C -2.66757    0.287895   1.63647    1.6328    -0.626935    0.789701
C  2.63314   -0.0811983  0.543754   2.04833   -0.853051   -0.147794
C  3.88583   -0.67225    0.604439   0.47681    0.240462   -0.381417
H  7.097     -2.02895   -2.0895     0.0174932  0.368032    0.132788
H  7.7304    -0.922336  -0.839718  -0.540103  -0.0586786  -0.130473
H  6.48707   -0.330387  -2.00324    0.347335  -0.65965     0.410458
H  7.27798   -2.82252    0.510277  -0.957175   0.937772   -0.105322
H  6.09746   -1.71123    1.4019     0.614736   0.193291    1.54733 
H  5.57204   -3.22992    0.708027  -0.12831   -0.214859    0.258465
H  4.39511   -0.953975  -2.78251    0.0707358  0.00933827  0.223077
H  2.24992    0.148055  -2.78839   -0.382874  -0.242306   -0.629046
H  0.134834   0.447021  -1.2674    -1.60694    0.163814    0.240981
H  0.0422832  0.060634   1.78011   -0.193969   0.271195   -0.182479
H -1.35902    2.27812   -0.759262  -0.702484  -0.226706    0.372861
H -3.79127    2.98076   -0.867108   0.0958291  0.353136   -0.285284
H -4.73491    0.322069   2.21272    0.526348   0.0568338   0.262467
H -2.43697   -0.519329   2.34917    0.179436   0.459874   -0.48341 
H  2.22165    0.246142   1.47316   -0.37492    0.0680593   0.194099
H  4.44827   -0.742699   1.56606   -0.786761  -0.0167345  -0.897648
36
Energy=-232.99737425 Properties=species:S:1:pos:R:3:forces:R:3
C  4.34031  -4.44844    1.8195     0.492168  -2.16725   -1.35915  
N  3.93377  -3.27829    2.4394     0.796912   0.707226   1.40536  
C  4.70434  -2.92788    3.6375    -0.142609  -1.10516   -0.831087 
C  3.15406  -2.36693    1.80944   -0.302916   1.53207   -0.52015  
C  2.05473  -2.74667    0.995243   0.785316  -0.201374   0.537089 
C  1.27598  -1.81267    0.376812   0.355926   1.86678   -0.378784 
C  1.52887  -0.422269   0.524597   1.01084   -0.179758   0.12194  
C  0.788087  0.72548   -0.0020977 -0.897711  -0.583736   0.371035 
C  0.322718  0.873577  -1.24726    1.23254   -0.674748  -0.334297 
C -0.479992  1.95208   -1.73805   -1.11852    0.45148   -0.14733  
C -0.303406  2.55769   -2.99123    1.10645   -0.805021  -0.0898389
C -1.15353   3.51585   -3.48268   -0.795616   0.280041   0.12255  
C -2.25179   3.92003   -2.71575    1.23169   -0.135247   0.452014 
N -3.06151   5.0449    -3.09576   -0.242464  -0.739466  -0.99715  
O -3.56215   5.03314   -4.20113    0.188162  -0.269411  -0.377831 
O -3.21426   5.93951   -2.31744    0.0592415  0.601626   1.16997  
C -2.39711   3.3339    -1.45362   -2.49717    1.65737   -0.911185 
C -1.62531   2.33277   -1.01411    0.96604   -0.953574   1.22488  
C  2.68712  -0.0487976  1.23145    0.130712  -1.06099    0.71248  
C  3.47746  -0.976672   1.89227    0.0280512 -0.644284  -0.320284 
H  4.17432  -4.39197    0.718124   0.153253  -0.0658632  0.592873 
H  3.78917  -5.34753    2.17632    0.260625   0.227854  -0.0416056
H  5.43345  -4.6318     1.99157   -0.753772   0.0907384 -0.172747 
H  5.81141  -3.07932    3.53457   -0.875886   0.49013   -0.201286 
H  4.38329  -1.94704    3.85404    0.298069   0.96808    0.758841 
H  4.38062  -3.60114    4.42669   -0.0210931 -0.134028   0.293974 
H  1.81076  -3.79162    0.839478   0.197136   0.095388   0.145677 
H  0.542459 -2.10999   -0.335224  -0.657909  -0.188466  -0.0780269
H  0.53637   1.43238    0.794785   0.0463133  0.0467692 -0.453952 
H  0.720571  0.189282  -2.00984   -0.283208   0.171264   0.258549 
H  0.588328  2.23624   -3.56427   -0.698581   0.334754   0.224562 
H -1.04577   3.95878   -4.44957    0.298148   0.0793447 -0.368012 
H -3.33228   3.63331   -0.969571   0.478906  -0.140519   0.38182  
H -1.88713   1.88389   -0.0431857  0.401199   0.0513798 -0.604206 
H  3.01911   0.965349   1.27091   -0.160391   0.512111  -0.0531738
H  4.43473  -0.678823   2.3831    -1.06985   -0.115502  -0.533523 
36
Energy=-231.768768817 Properties=species:S:1:pos:R:3:forces:R:3
C -2.53736   -3.8369   -2.39106     0.550199   -2.21827  -1.49826   
N -2.47698   -2.54581  -1.89282    -1.22682     0.590093  0.448913  
C -3.7807    -2.00132  -1.49803     0.320703   -0.763317 -0.948559  
C -1.31406   -1.99428  -1.46995     0.697884    0.70219   1.18518   
C -0.09663   -2.15903  -2.18156    -0.751191   -0.246768  0.367887  
C  1.06215   -1.58741  -1.74366     0.785789    1.12917   1.5876    
C  1.09896   -0.800478 -0.561124   -1.74624     2.78284   2.21923   
C  1.96067    0.351393  0.00970276  1.76224    -3.74022  -3.06224   
C  2.07961    1.18726   1.04706    -1.80436    -0.349144 -0.106194  
C  3.25673    1.89586   1.4398      0.386594    0.822956 -0.253082  
C  4.44182    1.86718   0.68937    -0.347572   -0.876406 -0.680441  
C  5.56151    2.58      1.03647     0.197622    0.611927  0.546683  
C  5.54052    3.37767   2.18581    -0.635267   -1.27635  -0.311083  
N  6.73505    4.0035    2.68281     0.251222   -0.46194   0.579549  
O  7.36252    3.41004   3.53528    -0.302971   -0.34545   0.0360735 
O  7.06108    5.07088   2.25404     0.00784064  0.994856 -0.731211  
C  4.36478    3.37049   2.94424     2.10158     2.2941    0.78102   
C  3.24282    2.75258   2.55632    -1.70961    -0.973519  0.00412843
C -0.0779636 -0.736212  0.207896   -1.79502    -1.0658   -0.851455  
C -1.2741    -1.2839   -0.229783    0.174306   -0.634132 -0.165308  
H -2.9808    -3.85382  -3.41422     0.191303   -0.114432  0.347685  
H -3.15733   -4.51908  -1.76679     0.284991    0.345364 -0.124989  
H -1.50902   -4.28005  -2.45673    -0.87272     0.246453  0.0233445 
H -4.56209   -2.77456  -1.27296     1.02164     0.547962  0.160612  
H -3.53242   -1.34302  -0.712544   -0.76937     0.659674  0.883069  
H -4.15431   -1.434    -2.34623    -0.230381    0.213067 -0.168662  
H -0.0569506 -2.75042  -3.08951    -0.140399    0.045617  0.164926  
H  1.98955   -1.82794  -2.2079      0.450687    0.17623  -0.600123  
H  2.80018    0.142475 -0.660882    0.939105    1.02216   0.449087  
H  1.15857    1.43191   1.59469     0.518502   -0.221282  0.20208   
H  4.437      1.20745  -0.200368    0.253004    0.637383  0.616561  
H  6.45737    2.59018   0.453365    0.23044    -0.231455 -0.376402  
H  4.40307    4.09534   3.76377    -0.39517    -0.512413  0.0956006 
H  2.34915    2.8897    3.18504     0.350589   -0.270239 -0.527519  
H -0.094431  -0.280368  1.1734      0.185675    0.289211  0.220565  
H -2.18016   -1.29503   0.422093    1.06517     0.189894 -0.51426   
36
Energy=-232.841957296 Properties=species:S:1:pos:R:3:forces:R:3
C -2.35371  -3.84053   -2.31215   -0.369071    -2.51037    1.18888  
N -1.85108  -2.61527   -2.71827    0.202543     0.726144  -2.21926  
C -2.47599  -2.1078    -3.94633    1.09636      1.33435    1.01942  
C -1.09758  -1.83999   -1.90183    0.373853     1.31772    0.634891 
C -0.084598 -2.38207   -1.06776   -0.668413    -0.129944  -0.361943 
C  0.669681 -1.58271   -0.259453  -0.549611     1.2375     0.0147432
C  0.476873 -0.175454  -0.221306   0.71597     -0.939764  -0.355006 
C  1.44446   0.691303   0.444146  -1.42576      0.823582   0.0606494
C  2.65597   0.456132   0.959791  -0.611711    -1.75052   -0.437519 
C  3.50086   1.35254    1.68488    0.213654     1.28359    0.7048   
C  3.92048   2.56891    1.12562   -0.568989    -0.333801  -1.05234  
C  4.67231   3.48644    1.81497    0.181247     0.23429    0.820046 
C  5.04669   3.21622    3.13578    0.0160695   -0.639983  -1.04957  
N  5.97488   4.06377    3.83275    0.120787    -0.871952   0.288766 
O  6.89324   3.52185    4.41204    0.000247598 -0.476599   0.0720815
O  5.81431   5.24849    3.82429   -0.475486     1.23571   -0.421692 
C  4.65157   1.985      3.67021    1.12564      2.00109    2.11816  
C  3.83944   1.13308    3.0332    -0.728423    -1.7634    -0.713192 
C -0.604098  0.347706  -0.955109   0.0041477   -0.63412   -0.30923  
C -1.36612  -0.438988  -1.80523    0.0396625   -0.716634   0.316109 
H -1.53162  -4.52108   -1.98843   -0.543861     0.184277  -0.0672308
H -2.91013  -4.37639   -3.11383    0.472409     0.387303   0.523522 
H -3.05242  -3.7114    -1.44422    0.304396    -0.254177  -0.372878 
H -1.80033  -1.98614   -4.83392   -0.410895    -0.583841   0.824205 
H -3.30916  -2.74137   -4.07452   -0.777228    -0.328503  -0.93167  
H -2.81344  -1.10824   -3.68578   -0.404934     0.192463  -0.552234 
H  0.110202 -3.44854   -1.0481    -0.18948      0.12826   -0.0980329
H  1.3298   -2.01205    0.45704    0.572626    -0.252228   0.0594887
H  0.954021  1.66452    0.546204   0.712948     0.208349   0.0990802
H  3.02091  -0.579701   0.915802  -0.0596799    0.313625   0.027842 
H  3.63086   2.74367    0.0708854  0.267824     0.0596312  0.773475 
H  4.96858   4.42966    1.40847    0.0694439    0.268232  -0.393984 
H  4.90007   1.90262    4.7332    -0.0207933   -0.530436  -0.333209 
H  3.51814   0.235728   3.5848     0.0223147    0.406804  -0.573298 
H -0.897447  1.37105   -0.871566   0.179286     0.548778   0.118186 
H -2.26781  -0.0306866 -2.32122    1.11291     -0.175425   0.577941 
36
Energy=-233.628997452 Properties=species:S:1:pos:R:3:forces:R:3
C -4.50657  -0.046626  -0.545053  -0.139557    0.522267   -0.187678 
N -3.60005  -1.03203   -0.029051  -1.45216    -0.099034    0.23554  
C -4.06841  -2.36525    0.132947   0.191549   -0.810661    0.784472 
C -2.27569  -0.774971   0.0672748  2.02344     0.142452    0.341158 
C -1.52556  -0.295018  -1.02083    0.205876    0.0321816   0.443654 
C -0.192268  0.0330624 -0.877828  -0.00320499  0.0823677  -1.02375  
C  0.511412 -0.179299   0.300174  -0.235071   -0.420041    0.311706 
C  1.91013   0.0557719  0.475511   0.1199      0.29231    -0.237361 
C  2.73572   0.670237  -0.392341  -0.667835    0.086367   -0.225627 
C  4.12524   0.88529   -0.215395   0.885484    0.198975    0.209078 
C  4.85124   0.277139   0.825854  -0.852312   -0.376914    0.0223625
C  6.18671   0.453948   0.970499   1.0811      0.0440375   0.217113 
C  6.86433   1.29856    0.0896191  0.377636    0.279406    0.117685 
N  8.27489   1.57776    0.293972  -0.664832   -0.868075    0.276614 
O  8.82729   1.03713    1.23573   -0.165541    0.080256   -0.0234669
O  8.82705   2.30053   -0.494048   0.278844    0.547177   -0.481953 
C  6.17831   1.93321   -0.943596   0.144621    0.354735   -0.112394 
C  4.82356   1.73391   -1.09528    0.185446   -0.417523    0.391607 
C -0.202346 -0.754197   1.35899   -0.524618    0.0169041  -0.160101 
C -1.54932  -1.03301    1.25772   -0.319683    0.503218    0.0689435
H -4.81164   0.647414   0.259865  -0.250329   -0.357946   -0.0608891
H -5.39939  -0.451187  -1.05897    0.56315    -0.0395378   0.434577 
H -3.96756   0.577564  -1.24217    0.053341    0.256517   -0.48374  
H -3.30988  -2.9301     0.693729  -0.201973    0.0766673  -0.0496711
H -5.02091  -2.47021    0.681688   0.272033    0.323121   -0.27867  
H -4.14272  -2.8444    -0.839436  -0.326491   -0.253097   -0.313211 
H -2.00359  -0.251745  -1.98106   -0.0472133   0.312098   -0.215297 
H  0.36161   0.399374  -1.74597   -0.306272   -0.103393    0.216946 
H  2.31304  -0.265423   1.4142     0.0526025  -0.207037    0.32892  
H  2.33175   1.08012   -1.30458   -0.0927411   0.00183673 -0.142254 
H  4.33309  -0.373729   1.52043    0.0879608   0.0571249  -0.121895 
H  6.75348  -0.0543275  1.75089   -0.177511    0.226573   -0.186727 
H  6.72063   2.61576   -1.59773   -0.124265   -0.245912    0.16991  
H  4.28057   2.21994   -1.87902   -0.0793854   0.161786   -0.265632 
H  0.31616  -0.949064   2.2769     0.0470013  -0.0571578   0.312597 
H -2.09077  -1.28884    2.16548    0.0610098  -0.342049   -0.312565 
36
Energy=-232.683084968 Properties=species:S:1:pos:R:3:forces:R:3
C -3.58923  -0.663398  -3.01401  -0.243889   0.843697   0.205536  
N -2.21285  -0.763632  -3.40981  -0.99637   -1.18813   -0.0397367 
C -1.89044  -0.993283  -4.77596   0.64486   -0.463887  -0.417565  
C -1.23015  -0.437427  -2.53965   2.05398    0.329595   1.34282   
C -1.19393   0.805639  -1.88353   0.186661  -0.620321  -0.183437  
C -0.224131  1.08654   -0.94208   0.555047   0.842425   0.567199  
C  0.820611  0.217374  -0.65746  -0.412448  -1.47187   -1.17796   
C  1.98807   0.289474   0.194643  0.113637   1.30071    2.2035    
C  2.04168  -0.0144743  1.50502  -1.49938   -0.511614  -1.97092   
C  3.10712   0.246649   2.4029    2.05862    0.61342    1.24003   
C  4.05659  -0.722424   2.77777  -1.11064   -0.223308  -0.977835  
C  5.09932  -0.430697   3.59218   1.18073    0.470283   0.907775  
C  5.21918   0.857937   4.1152   -0.268243  -0.107962  -0.0640186 
N  6.27901   1.14453    5.06611   0.666449   0.465317  -0.534734  
O  7.40143   1.32854    4.62949  -0.487529  -0.280632  -0.0336943 
O  5.98049   1.22596    6.22909  -0.315448  -0.0680002  0.325485  
C  4.28977   1.84098    3.78237   0.328574   0.110608   0.653219  
C  3.24246   1.54141    2.93889   0.195069  -0.815409  -0.295509  
C  0.85133  -0.980601  -1.382    -0.776618   0.0465861 -0.448346  
C -0.140689 -1.30824   -2.28249  -0.697583  -0.202145   0.196396  
H -3.67412  -0.284888  -1.97854   0.202219  -0.549064  -0.338206  
H -4.199    -1.5788    -3.13698   0.588459   0.177973   0.0550381 
H -4.02533   0.118426  -3.61789  -0.724301   0.321735  -0.465603  
H -0.805516 -1.15504   -4.85135  -0.248734  -0.0378887  0.0213277 
H -2.38065  -1.86728   -5.23987  -0.079169   0.315865   0.337393  
H -2.10192  -0.0967702 -5.35232  -0.286278   0.195416  -0.440819  
H -1.90419   1.55297   -2.18263  -0.267917   0.144012   0.254133  
H -0.223433  2.06474   -0.45447  -0.0981969 -0.260295  -0.0793671 
H  2.84386   0.75378   -0.251115  0.45155    0.262638  -0.175773  
H  1.22731  -0.561512   1.95329  -0.447635   0.0413634  0.00746532
H  3.96783  -1.72825    2.3841   -0.0773904  0.105266  -0.0374817 
H  5.85785  -1.17211    3.84421  -0.291898   0.153903  -0.0522887 
H  4.38281   2.83027    4.23018  -0.0263374 -0.252223  -0.188029  
H  2.51582   2.28305    2.6795   -0.140335   0.249378  -0.078618  
H  1.65551  -1.66586   -1.20011   0.166238  -0.261103  -0.00329162
H -0.172956 -2.32626   -2.66357   0.104237   0.323658  -0.314086  
36
Energy=-232.821226876 Properties=species:S:1:pos:R:3:forces:R:3
C  4.90025  -1.41513   -4.33821  -0.390045    -0.286567  -0.374865 
N  4.8669   -0.611741  -3.14969   1.23296      0.145439  -0.518776 
C  5.89954   0.330655  -2.88032   1.33355     -0.249181  -0.449595 
C  3.74671  -0.529707  -2.3962   -1.89322      0.156724   1.46227  
C  2.49705  -0.195584  -2.94731   0.164624    -0.387048   0.510198 
C  1.35429  -0.19324   -2.17282  -0.948996     0.337374  -0.325131 
C  1.37499  -0.417364  -0.802676  1.64221      1.64702    1.66967  
C  0.364447 -0.0756533  0.201537 -1.25101     -0.811916  -1.1029   
C  0.292574  0.580427   1.37488   1.52578     -0.027242  -1.29731  
C -0.837776  0.651527   2.22675  -1.14582      0.0106887  0.653521 
C -2.13961   0.367752   1.77305   0.793289    -0.30632   -0.689841 
C -3.21115   0.389936   2.60188  -1.08169      0.121353   0.781584 
C -3.03394   0.746632   3.93973  -0.00919015   0.198799   0.170793 
N -4.18182   0.867825   4.8213   -0.264158     0.128419  -0.74732  
O -5.12777   1.52139    4.41835   0.33325     -0.161768  -0.105059 
O -4.15245   0.296375   5.87999   0.300336    -0.163045   0.546113 
C -1.76364   1.05192    4.42356  -0.22819      0.10238    0.362397 
C -0.676189  1.00927    3.57875  -0.358422    -0.138957  -0.562035 
C  2.63024  -0.64881   -0.226633  0.715375    -0.0770591 -0.626452 
C  3.77659  -0.71621   -0.990613  0.111686    -0.776594  -0.396903 
H  4.86342  -2.48926   -4.07827   0.385192     0.235099   0.0224554
H  5.75116  -1.2157    -5.01724  -0.397289    -0.0113857  0.669728 
H  3.98389  -1.2434    -4.88309  -0.324464     0.0708059 -0.639236 
H  6.68924   0.128953  -3.6183    0.000746299  0.256104   0.202335 
H  5.6439    1.40158   -2.96488  -0.325157    -0.377116   0.0834951
H  6.33779   0.126918  -1.90715   0.0788427    0.277731   0.339386 
H  2.46793   0.119574  -3.97311  -0.233612    -0.17174   -0.261094 
H  0.400101  0.0755729 -2.63314   0.265638    -0.0345671  0.0553442
H -0.518067 -0.563551  -0.158708 -1.08249     -0.14095    0.24439  
H  1.14269   1.15202    1.71248   0.373908    -0.130996   0.118662 
H -2.28938   0.0980553  0.73412   0.0519887    0.0639261  0.120608 
H -4.21112   0.12572    2.25713   0.288149     0.18202    0.0499941
H -1.65375   1.36203    5.46262  -0.00633     -0.162848  -0.277371 
H  0.305004  1.24836    3.93289   0.251755     0.0748062  0.18313  
H  2.6838   -0.80678    0.832399  0.0955089   -0.0338533  0.254613 
H  4.68369  -1.09306   -0.52393  -0.00470582   0.440469  -0.126798 
36
Energy=-233.283759272 Properties=species:S:1:pos:R:3:forces:R:3
C -4.19321   0.520573 -2.12156   -0.0757099  0.633583    0.279001  
N -3.08862  -0.364267 -2.35868   -1.05601   -0.633874   -0.755105  
C -3.02526  -1.13351  -3.5549    -1.21453   -0.639518   -0.43862   
C -1.969    -0.297667 -1.60284    2.07505    0.00598992  1.28795   
C -1.26954   0.906105 -1.40609   -0.114166  -0.469289    0.247024  
C -0.173715  0.964874 -0.568563   0.358649   0.775916   -0.466601  
C  0.363472 -0.158615  0.0455657 -0.0897833 -0.0210034  -1.42614   
C  1.62897  -0.139316  0.725875   0.418885   0.175929    0.903229  
C  2.78303   0.501775  0.462241  -1.07913    0.588765   -1.01757   
C  3.97289   0.503266  1.23316    0.67525   -0.677364    1.09066   
C  4.98493   1.47394   1.11197   -1.06388    0.179329   -0.794681  
C  6.08831   1.46493   1.89818    0.944093   0.072777    0.713321  
C  6.2555    0.439775  2.8307     0.29007   -0.00952279  0.190923  
N  7.4736    0.380026  3.61976   -0.685194  -0.795957   -0.230481  
O  7.66406  -0.631587  4.27145   -0.124198   0.141087    0.00256201
O  8.24557   1.30084   3.55319    0.305205   0.61037    -0.0595211 
C  5.28481  -0.549958  2.969      0.170795  -0.381937    0.145662  
C  4.15675  -0.523625  2.17852    0.500173   0.502355    0.0702453 
C -0.264765 -1.38003  -0.227416  -0.309655   0.262959    0.164467  
C -1.39696  -1.45297  -1.01173   -0.624937   0.322448    0.332825  
H -4.56951   0.404053 -1.08837   -0.0586917 -0.310485   -0.369949  
H -5.02781   0.43628  -2.84354    0.661585  -0.267888    0.393504  
H -3.81775   1.53256  -2.15364   -0.164725   0.778134   -0.209814  
H -4.06871  -1.32709  -3.84239    0.184468  -0.088938   -0.227445  
H -2.53153  -0.666134 -4.42506    0.116227   0.107876    0.387776  
H -2.58358  -2.10535  -3.35221    0.29439   -0.0399751  -0.11518   
H -1.57403   1.76348  -1.97585   -0.135881   0.344286    0.173873  
H  0.348877  1.91647  -0.442091  -0.218687  -0.235453   -0.0153596 
H  1.55555  -0.690526  1.64099    0.261696  -0.519214    0.441875  
H  2.84794   1.13412  -0.409145  -0.210262   0.108666   -0.330713  
H  4.86899   2.26938   0.385072  -0.0853106 -0.0777385   0.0050226 
H  6.84836   2.24377   1.83243   -0.194987  -0.279821   -0.0391356 
H  5.45271  -1.36015   3.67842   -0.0405537  0.281014   -0.151976  
H  3.40544  -1.28061   2.26702   -0.0380451 -0.238765    0.107905  
H  0.136466 -2.26991   0.215868   0.0759843 -0.31737     0.0887345 
H -1.95269  -2.38762  -1.02619    0.251812   0.11263    -0.37828   
36
Energy=-232.803437649 Properties=species:S:1:pos:R:3:forces:R:3
C  5.51493  -0.371099   3.90536   1.18539     0.285745  -0.387053 
N  4.81742   0.69926    3.24854  -0.897423   -0.242024   0.48236  
C  5.29286   2.04061    3.2125    1.22327     0.283354   0.431284 
C  3.77504   0.390897   2.44378  -2.12912    -0.314141  -1.5578   
C  3.88738  -0.542795   1.3985   -0.318804    0.207198   0.506218 
C  2.79041  -0.898301   0.639547  0.171862   -0.347342  -0.752801 
C  1.54801  -0.296056   0.786842  1.41244     1.86253   -0.231621 
C  0.479898 -0.389745  -0.189024 -1.14411    -0.725946  -0.856635 
C  0.217761  0.1419    -1.39774   2.28644     0.0308424  1.6306   
C -0.905383 -0.110971  -2.22498  -2.03829    -0.446145  -0.626468 
C -0.819397 -0.743515  -3.47943   1.1777      0.215875   0.759989 
C -1.91817  -1.02178   -4.22167  -1.05692    -0.222816  -0.745287 
C -3.1752   -0.633637  -3.75508  -0.194959    0.19632   -0.131712 
N -4.35162  -0.834029  -4.58289   0.808213   -0.401615  -0.231621 
O -4.17406  -1.09432   -5.75978   0.104681    0.113444   0.266455 
O -5.43232  -0.763195  -4.05817  -0.511193    0.191432   0.352309 
C -3.30078   0.0107465 -2.52629  -0.446428    0.153294  -0.149012 
C -2.18047   0.273805  -1.7688    0.364973   -0.470382  -0.43321  
C  1.45259   0.709732   1.75655   0.266363   -0.276589   0.0761754
C  2.51906   1.03792    2.56727   0.193843   -0.636942   0.601942 
H  6.27892  -0.783328   3.2205   -0.161544   -0.387962   0.116827 
H  4.91028  -1.1899     4.33997  -0.0641623   0.715745  -0.568766 
H  6.08903   0.0845017  4.69843   0.125455    0.0723449  0.562654 
H  6.31301   2.00356    2.80406   0.152458    0.319418  -0.146087 
H  4.72832   2.77101    2.60653  -0.0901696  -0.858503   0.351214 
H  5.39028   2.39845    4.23381  -0.0652103   0.471225   0.274933 
H  4.86417  -0.923094   1.1668    0.0817099  -0.393836   0.0487953
H  2.91479  -1.6243    -0.167974  0.00883109  0.180533   0.230697 
H -0.205414 -1.11282    0.20362  -1.00323    -0.389192  -0.131838 
H  0.938886  0.804156  -1.85026   0.378359    0.178586   0.0167237
H  0.152684 -1.04129   -3.85484  -0.0121872   0.0383049  0.130652 
H -1.85177  -1.55209   -5.17191  -0.00769672  0.232295   0.252183 
H -4.2878    0.336285  -2.19809   0.259073   -0.149336  -0.0932779
H -2.25905   0.774743  -0.826357 -0.0739723   0.115166   0.257545 
H  0.511974  1.20838    1.88292  -0.243103    0.218191   0.0517547
H  2.33329   1.6776     3.42688   0.257458    0.180932  -0.358122 
36
Energy=-232.732165749 Properties=species:S:1:pos:R:3:forces:R:3
C  5.52276   -3.85025   -0.43595   -0.176404  -0.664036  -0.872307 
N  5.27863   -2.51133   -0.895208   0.635727  -0.993384   0.222069 
C  6.0515    -1.93582   -1.94213    1.16693    0.59833    0.173117 
C  4.14584   -1.88446   -0.503921  -2.05729    1.53511    0.659009 
C  2.87393   -2.45622   -0.683774   0.412157   0.329409   0.378642 
C  1.73835   -1.83251   -0.207142  -0.725011  -0.259804  -0.355416 
C  1.76278   -0.575051   0.381216   1.20709    0.440306  -2.00997  
C  0.588394   0.25149    0.582972  -1.4589     0.40717    0.605222 
C -0.207464   1.01734   -0.186727   2.17134   -1.92667   -0.555495 
C -1.35689    1.74152    0.218279  -1.48808    1.26202    1.21612  
C -2.66919    1.37092   -0.130503   1.14142   -0.795909  -0.446169 
C -3.75206    2.04985    0.319051  -1.04549    0.763989   0.379843 
C -3.568      3.17934    1.11835   -0.118362   0.0796866 -0.0158344
N -4.72476    3.95616    1.5287     0.774007   0.236226   0.58557  
O -4.66909    4.51895    2.60782    0.139286  -0.19743   -0.215554 
O -5.6504     4.0421     0.764469  -0.393847  -0.257558  -0.408044 
C -2.28409    3.58922    1.47121   -0.319598   0.455177   0.171962 
C -1.18858    2.88281    1.02521   -0.447136  -0.583797  -0.264273 
C  3.0136     0.0481927  0.471068  -0.0205665 -0.395866   0.0164722
C  4.16846   -0.582156   0.0572051  0.303271  -0.738731   0.511555 
H  4.72451   -4.52297   -0.800523   0.0395508 -0.0421649  0.472136 
H  5.67848   -3.99618    0.650036  -0.269752   0.488251  -0.46103  
H  6.40871   -4.18625   -0.953915   0.483529  -0.189924   0.0700495
H  6.86049   -1.36596   -1.46285    0.390976   0.134497  -0.317972 
H  6.52719   -2.65305   -2.634     -0.481027   0.0732916  0.330516 
H  5.46337   -1.21241   -2.50017   -0.171455  -0.130909  -0.168638 
H  2.80578   -3.36036   -1.25852   -0.150518  -0.330529   0.154566 
H  0.765251  -2.30339   -0.368314   0.27819    0.084245   0.027985 
H  0.330166   0.13379    1.6155    -0.618381   0.428611   0.780703 
H -0.0165378  1.07767   -1.24658    0.233871  -0.101074  -0.327216 
H -2.82278    0.500528  -0.757706   0.125914   0.0192195  0.0598198
H -4.76844    1.73329    0.0837805  0.31575    0.126427  -0.0104061
H -2.16254    4.49401    2.06657   -0.0596254 -0.289182  -0.109714 
H -0.195502   3.18891    1.28096    0.242057   0.111748   0.115132 
H  3.06502    1.02807    0.903003   0.0715483  0.312799   0.0714134
H  5.12265   -0.138499   0.331657  -0.131166   0.0104586 -0.46387  
36
Energy=-232.764645348 Properties=species:S:1:pos:R:3:forces:R:3
C  1.65133    4.2434   -3.96164   0.0767307  0.188005   -0.706115 
N  1.96687    2.84393  -3.91169  -0.264094  -0.00835303 -0.0388704
C  2.64463    2.18719  -4.97754   0.561309   0.586251   -1.07567  
C  1.86935    2.17703  -2.73908  -0.161609  -1.38561     1.99317  
C  2.47241    2.64653  -1.55886  -0.489004  -0.369252   -0.129478 
C  2.29492    1.98951  -0.357792  0.707488  -0.0942757   1.08678  
C  1.6062     0.788392 -0.253227 -0.781199  -2.13658    -1.38965  
C  1.46761   -0.256076  0.766824  0.48197    1.79347     1.39928  
C  0.50111   -1.15241   1.04036   0.260967   0.800852   -1.31593  
C  0.362782  -1.89484   2.23953   0.286118  -0.960575    0.970525 
C  0.895501  -1.44913   3.46373   0.126489   0.75114    -0.942193 
C  0.733129  -2.14492   4.6149   -0.290185  -0.712759    1.17347  
C  0.0548529 -3.36462   4.58717   0.131193   0.0245887  -0.148068 
N -0.0329718 -4.15822   5.80046  -0.886043   0.231403    0.24039  
O -0.845383  -3.82153   6.64365   0.362267   0.161837   -0.352482 
O  0.672834  -5.12915   5.88637   0.364735  -0.287913   -0.155933 
C -0.472025  -3.84899   3.39187   0.0910795 -0.479355    0.336908 
C -0.318695  -3.1267    2.22875   0.193654   0.611958    0.365387 
C  1.08988    0.258992 -1.44243  -0.10576    0.934623   -1.13146  
C  1.20267    0.928986 -2.64273  -0.486943   0.538892   -0.193108 
H  1.34218    4.49824  -4.99224   0.444502  -0.029843    0.264666 
H  2.44221    4.93709  -3.61781  -0.0693725 -0.293153   -0.252274 
H  0.765644   4.41816  -3.36908  -0.180324   0.0193345   0.448224 
H  3.48984    2.83257  -5.25683   0.231018  -0.176779   -0.167932 
H  3.05627    1.18093  -4.78419  -0.561485   0.582626    0.349958 
H  1.98668    2.16191  -5.84189  -0.115091  -0.333217   -0.420169 
H  3.12674    3.49447  -1.63147  -0.10356    0.337639    0.209677 
H  2.78196    2.38004   0.539372 -0.124562   0.0032005  -0.220029 
H  2.24386   -0.114248  1.49068   0.32979   -0.183171    0.800891 
H -0.239723  -1.37511   0.288729 -0.266818   0.0881165  -0.054661 
H  1.4313    -0.507576  3.4946   -0.0999259 -0.0802909  -0.0608828
H  1.10815   -1.77446   5.56921  -0.0282115 -0.0943017  -0.31831  
H -0.966842  -4.82008   3.38692   0.0929019  0.297487   -0.0248171
H -0.710763  -3.4885    1.30101  -0.167385  -0.168956   -0.210042 
H  0.568827  -0.676986 -1.3998   -0.0549334 -0.108146   -0.252765 
H  0.616234   0.573463 -3.48673   0.494293  -0.0488979  -0.0784825
36
Energy=-232.90294318 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8564    -0.384611   -1.4197   -0.0938987 -0.738637  -0.292747  
N  5.83863    0.626364   -1.37748   1.0281     0.703873   0.347718  
C  6.09524    1.92964    -1.88938   1.2312     0.612087   0.446294  
C  4.55457    0.306073   -1.09837  -2.26625   -0.380661   0.483436  
C  3.86122   -0.691191   -1.80671  -0.0575572  0.184484   0.608329  
C  2.57695   -1.05396    -1.45346  -0.892947  -0.609688  -0.658551  
C  1.85892   -0.402599   -0.45942  -0.627976   2.73762    1.08817   
C  0.434041  -0.339794   -0.105972  0.312563  -2.30817   -0.788957  
C -0.303412   0.300616    0.820519  1.38371    0.822925  -0.0957046 
C -1.65029    0.0494036   1.18505  -1.07205   -0.79836   -0.341492  
C -2.50297    1.01628     1.75006   1.18846    0.434524  -0.277764  
C -3.79863    0.749732    2.04311  -1.13073   -0.206883   0.353897  
C -4.3001    -0.533927    1.82122  -0.260476  -0.216922   0.23651   
N -5.65658   -0.864643    2.22119   0.460018   0.895244   0.0619097 
O -6.17859   -0.163941    3.07023   0.212949  -0.0261919 -0.103446  
O -6.2004    -1.78834     1.6741   -0.148412  -0.665103  -0.287054  
C -3.48302   -1.52401     1.27986  -0.17988   -0.354611   0.0643485 
C -2.1716    -1.24011     0.96737  -0.456143   0.448513   0.1243    
C  2.50476    0.661543    0.182104  1.55343    0.145587  -0.162299  
C  3.80866    1.00115    -0.112548  0.481619  -0.394269   0.399029  
H  6.70673   -1.12648    -0.613547  0.122895   0.569469  -0.0174943 
H  7.89772   -0.00997074 -1.40516  -0.778395   0.122564   0.15561   
H  6.71161   -0.949177   -2.32877   0.431858  -0.48383   -0.704336  
H  7.1214     2.17711    -1.58172  -0.0140859  0.228444  -0.210232  
H  6.04841    2.05066    -2.98599  -0.231864  -0.291287   0.189069  
H  5.45161    2.65901    -1.40522  -0.227943   0.0186614 -0.171366  
H  4.33623   -1.11719    -2.67003   0.0647917 -0.400645  -0.00643507
H  2.06609   -1.83032    -2.02871   0.176786   0.142778   0.0899061 
H -0.0366235 -1.11093    -0.680844 -0.89735   -0.431185  -0.231008  
H  0.124228   1.13862     1.34802   0.133784   0.16986    0.174513  
H -2.12112    2.01366     1.93435   0.0613821 -0.0657431 -0.0730261 
H -4.46829    1.51374     2.43862   0.232785  -0.251541  -0.0415631 
H -3.88532   -2.52834     1.14808   0.0685549  0.305319  -0.00125377
H -1.52878   -1.99146     0.558028  0.0566212 -0.254261  -0.0393434 
H  1.97138    1.19816     0.941655  0.198623   0.162092   0.113353  
H  4.32047    1.69655     0.548589 -0.0641742  0.173942  -0.43232   
36
Energy=-233.135416052 Properties=species:S:1:pos:R:3:forces:R:3
C  5.97253   2.23181    2.18001     0.589716   0.33537   -0.052108  
N  5.6499    1.8918     0.823261   -0.0733529  0.745153   0.00567019
C  6.6297    1.92927   -0.208585    1.17701   -0.101263   0.07856   
C  4.47608   1.2796     0.546386   -2.07846   -1.14203   -0.749982  
C  4.05111   0.129831   1.23519    -0.0837595  0.481694  -0.416662  
C  2.81475  -0.432527   0.9884     -0.590319  -0.915934   0.193706  
C  1.96494   0.0290424 -0.00796432  0.986319   1.33726   -0.663252  
C  0.68257  -0.415856  -0.500771   -1.23927   -1.27498    1.29974   
C -0.505409 -0.217675   0.100708    1.49109    0.412074   0.168647  
C -1.73406  -0.8333    -0.245444   -1.41517   -0.371714  -0.786163  
C -1.80862  -2.16853   -0.68446     1.11726    0.389687   0.27389   
C -2.98869  -2.76177   -0.986361   -1.0872    -0.618425  -0.207636  
C -4.16821  -2.01987   -0.903789   -0.245569  -0.0921081 -0.0648377 
N -5.42667  -2.62577   -1.30267     0.189559   0.984007  -0.018661  
O -6.36805  -1.87588   -1.4919      0.146259  -0.0659486  0.163218  
O -5.46269  -3.81705   -1.46949     0.113092  -0.630137   0.0149805 
C -4.13468  -0.689875  -0.490362   -0.369473   0.160531  -0.202518  
C -2.93272  -0.0990463 -0.167422    0.211672  -0.651363   0.0313083 
C  2.42489   1.11046   -0.76957     0.774642   0.182884   0.34905   
C  3.6294    1.726     -0.500144    0.109907   0.452189   0.593234  
H  6.65047   3.10532    2.17326     0.0623035 -0.51169   -0.0172149 
H  6.40103   1.42085    2.7994      0.0526448  0.189774  -0.330906  
H  5.07914   2.59427    2.6664     -0.43612   -0.126967   0.185551  
H  7.34702   1.12213   -0.00151418  0.264948  -0.135919  -0.290917  
H  6.28432   1.79586   -1.24892    -0.303465   0.169852   0.793196  
H  7.18633   2.85783   -0.115933    0.136798   0.312851  -0.287421  
H  4.74232  -0.33478    1.91254    -0.090869  -0.02399    0.371304  
H  2.51835  -1.32879    1.5393      0.074129   0.277318  -0.0559617 
H  0.713056 -1.05483   -1.35951     0.0287221 -0.23881   -0.454987  
H -0.574493  0.49038    0.911431    0.148747   0.102074   0.207228  
H -0.897723 -2.75082   -0.760297   -0.0177678  0.122726   0.0613176 
H -3.04716  -3.80931   -1.28271     0.0210233  0.333272   0.0137078 
H -5.06315  -0.119539  -0.467169    0.246914  -0.204899   0.0357933 
H -2.88896   0.923746   0.144504   -0.0666662  0.287183   0.102001  
H  1.80117   1.47941   -1.55964    -0.108723   0.188007  -0.219708  
H  3.84176   2.67493   -0.987041    0.263444  -0.357726  -0.123165  
36
Energy=-233.002494186 Properties=species:S:1:pos:R:3:forces:R:3
C  1.96125  -0.0128187 -5.80776   0.0934024   -0.123966   -0.575438  
N  2.54203  -0.613385  -4.64045  -0.0250325    0.246441   -1.53039   
C  3.77975  -1.30664   -4.74733   0.360079    -1.22565     0.00394859
C  2.08404  -0.272248  -3.41441  -0.496676     0.278196    2.20588   
C  1.95462   1.06826   -3.01031  -0.358417    -0.481455    0.129589  
C  1.4127    1.39345   -1.78299  -0.0308613    1.03374     0.463601  
C  1.05875   0.436828  -0.840894  1.58648     -2.24491     1.29536   
C  0.837863  0.545519   0.606512 -1.05763      1.78082    -0.934464  
C  1.00967  -0.216718   1.70279   0.668159    -0.357839   -1.4677    
C  0.522053  0.0664354  3.00293  -0.269376     0.445601    0.935671  
C -0.187168  1.24605    3.29728   0.0993375   -0.0881519  -0.95912   
C -0.689135  1.49489    4.53088  -0.603967     0.214959    1.03742   
C -0.463258  0.578189   5.55905   0.066537     0.108508    0.30744   
N -0.908468  0.886617   6.90668  -0.675419    -0.110132   -0.722018  
O -1.9809    1.44993    7.03673   0.274274     0.0880151  -0.244362  
O -0.209647  0.536168   7.82161   0.497616    -0.265825    0.409466  
C  0.249501 -0.593193   5.31251   0.220999     0.00211841  0.438748  
C  0.741009 -0.847806   4.0509   -0.29462      0.519676   -0.176037  
C  1.28096  -0.899875  -1.19431   0.286678    -0.284339   -1.19324   
C  1.76389  -1.24972   -2.43798  -0.564775    -0.0792782  -0.544666  
H  2.12147  -0.688789  -6.66803   0.235113     0.404799    0.270149  
H  2.30477   1.00947   -6.05645   0.0943602   -0.337067    0.0505734 
H  0.88856   0.0100224 -5.68565  -0.416029     0.236919    0.187418  
H  3.58074  -2.36343   -4.51819   0.290275    -0.203542   -0.114407  
H  4.25518  -1.27579   -5.74353  -0.439635     0.3035      0.45786   
H  4.47736  -0.960489  -3.98959   0.298597     0.204966   -0.0217826 
H  2.34833   1.82882   -3.6576   -0.239384     0.270451   -0.146739  
H  1.33091   2.44586   -1.49947   0.0634951   -0.222196   -0.125335  
H  0.324974  1.47908    0.716296 -0.356272     0.66543     0.719973  
H  1.59956  -1.11695    1.63208  -0.000485217 -0.280244   -0.117071  
H -0.360654  1.9684     2.50819   0.0436313   -0.0955643   0.132475  
H -1.27656   2.38828    4.74386   0.243446    -0.222179   -0.0414643 
H  0.444289 -1.2776     6.13806  -0.105551     0.177032   -0.240898  
H  1.29702  -1.73918    3.84688   0.116716    -0.304622    0.0190114 
H  1.03621  -1.6629    -0.482078 -0.0430256   -0.238826    0.0421271 
H  1.72787  -2.29745   -2.72709   0.437953     0.184609    0.0484168 
36
Energy=-233.050650164 Properties=species:S:1:pos:R:3:forces:R:3
C -0.216714  -2.41829   -5.00249  -0.936277   -0.824651   1.10474  
N -0.913179  -1.435     -4.19279  -0.0462397   0.162695  -1.49725  
C -2.29675   -1.31729   -4.48022  -1.26622     0.740478   0.242731 
C -0.428126  -1.0443    -2.96249   0.437632    0.344945   0.299894 
C  0.0486698  0.255882  -2.81196  -0.11155     0.515464   1.59754  
C  0.583941   0.678662  -1.59487   0.067465   -0.72401    0.64006  
C  0.692105  -0.232455  -0.483171 -0.323874    0.706906  -1.58921  
C  1.26295    0.0463472  0.796791  0.555763    0.127602   0.623239 
C  1.99174    1.12801    1.1695   -0.619446   -0.241799  -0.368836 
C  2.59521    1.30484    2.44579   0.648285   -0.158071   1.4252   
C  2.30463    0.554176   3.60603  -0.0394378  -0.213604  -0.833347 
C  2.98001    0.715817   4.78101   0.0701095   0.515153   0.0617186
C  3.92766    1.71561    4.92685   0.658566    0.994967  -0.246884 
N  4.56427    1.9413     6.22      0.348257    0.402754  -1.23148  
O  4.40157    1.07148    7.03977   0.00784459 -0.0923958  0.653453 
O  5.25469    2.94501    6.35757  -0.620612   -0.712153  -0.0547549
C  4.22918    2.51728    3.81927  -0.0914701   0.285785  -0.125699 
C  3.58414    2.27903    2.62045   0.00451779  0.847516  -0.509471 
C  0.234103  -1.53413   -0.706    -0.0743198  -0.128419   0.79406  
C -0.339303  -1.91712   -1.8889    0.785619   -1.13939   -0.489904 
H  0.381478  -3.07383   -4.38338  -0.00310058 -0.49695    0.32337  
H  0.463381  -1.87964   -5.56225   1.47205     0.968389  -1.71557  
H -0.872819  -3.02256   -5.66071   0.18567     0.456995   0.555669 
H -2.62585   -0.896563  -5.46841   0.841519   -0.134944   0.569113 
H -2.67139   -2.31593   -4.41875  -1.01966    -0.86069   -0.101138 
H -2.81009   -0.725714  -3.69909   0.299712   -0.122482  -0.320471 
H -0.0878763  0.982045  -3.58186   0.0958125   0.115681  -0.468781 
H  0.953353   1.7012    -1.49117  -0.154017   -0.416196  -0.0157776
H  1.1648    -0.795417   1.51081   0.0674034   0.660686  -0.401246 
H  2.18026    1.97272    0.51656  -0.17324    -0.275325  -0.295466 
H  1.54265   -0.188852   3.52644  -0.332662   -0.341378   0.156277 
H  2.75876    0.171279   5.65858  -0.347725   -0.69615    0.564795 
H  4.91097    3.36847    3.85522  -0.0861202  -0.470985   0.317887 
H  3.77425    2.94809    1.76847   0.151105   -0.347232   0.433594 
H  0.312223  -2.23888    0.130226 -0.0674975   0.139795  -0.436367 
H -0.505933  -2.98      -2.09718  -0.383859    0.411014   0.33831  
36
Energy=-230.899681575 Properties=species:S:1:pos:R:3:forces:R:3
C  1.39465     4.02561   -3.83669   0.571031   -0.376375    1.70324  
N  2.39948     2.98379   -3.72308  -0.775728    0.306705    0.271757 
C  3.70685     3.33478   -4.15025   1.14575     0.757977   -0.457394 
C  2.27009     1.98245   -2.78387  -0.346863   -0.809355    0.609319 
C  2.03619     0.680336  -3.22006   0.859188   -0.82439     1.19461  
C  1.86016    -0.354706  -2.30122  -0.287429   -0.162535    1.67779  
C  1.87553    -0.0904829 -0.884304 -3.27987     1.75668    -0.415965 
C  1.20656    -0.689072   0.384962  1.52417    -2.70957    -0.561826 
C  0.13738    -0.788597   1.21382   1.23348     2.50637    -1.8516   
C -0.00772788 -1.56118    2.41672   0.483015   -2.21985     1.41091  
C  0.065592   -1.24216    3.79039  -0.13947     0.854029   -1.56122  
C -0.138536   -2.16347    4.77647  -0.00630884 -0.914687   -0.0310186
C -0.325001   -3.5023     4.47371  -0.59195    -0.462899   -0.907085 
N -0.469809   -4.49903    5.52981  -0.437874    0.730371    0.469171 
O  0.460235   -5.25973    5.6368   -0.0340726  -0.455827    0.0567195
O -1.44902    -4.44564    6.26556   0.912526   -0.00709385 -0.863583 
C -0.36786    -3.88325    3.12709   0.139655   -0.230227    0.153712 
C -0.235376   -2.91552    2.14936   0.347144   -0.428079   -0.562533 
C  2.07465     1.24073   -0.507485  0.596949    0.105805    0.392178 
C  2.30102     2.23522   -1.42099  -0.503536    1.00598     0.132333 
H  0.426142    3.67824   -3.50175  -0.0295449  -0.220205    0.45489  
H  1.29133     4.17692   -4.85278  -0.185065    0.8177     -2.24439  
H  1.64826     4.97529   -3.3242   -0.0183658  -0.284134   -0.0570721
H  4.62191     2.85987   -3.70421  -1.2945      0.0974651   0.1308   
H  3.6849      3.07289   -5.18579   0.753779   -0.0308063  -1.2132   
H  3.85922     4.42886   -4.09177   0.0420757  -0.239405    0.147708 
H  2.09884     0.429847  -4.25545  -0.17953     0.0508611  -0.41686  
H  1.67822    -1.37089   -2.65771  -0.040339    0.355035    0.164987 
H  2.08643    -1.33428    0.578736 -0.631217   -0.405398    1.23416  
H -0.743298   -0.162205   1.12752  -0.014194    0.306899   -0.663038 
H  0.257001   -0.223184   4.04353   0.121988    0.470825    0.257351 
H -0.0691609  -1.93831    5.80607   0.0103197   0.598862    0.776446 
H -0.444575   -4.91909    2.79275  -0.116663    0.278772    0.446462 
H -0.205827   -3.22227    1.09358  -0.195897    0.044349    0.573546 
H  2.08649     1.457      0.567291 -0.115283    0.137856   -0.46882  
H  2.25802     3.28481   -1.10891   0.482629   -0.401696    0.0175159
36
Energy=-232.788439736 Properties=species:S:1:pos:R:3:forces:R:3
C  2.6237    4.28853   3.42729   0.780018   -0.581205  -0.0421117
N  2.44858   2.89298   3.79004   2.60974     1.4004     0.174257 
C  2.24905   2.65216   5.17336   0.150328   -0.84884    1.11971  
C  2.02159   1.98086   2.84811   0.154084   -0.547141  -0.438521 
C  2.92006   1.02006   2.38977  -0.857591   -1.3513    -0.435152 
C  2.53968   0.103953  1.40864  -0.910449    0.239713  -0.494254 
C  1.2247    0.159737  0.820906  2.00262     0.853707   0.465069 
C  0.783812 -0.568031 -0.339758 -0.598204   -1.02394   -0.334554 
C  1.45578  -1.07531  -1.40333   0.244686    0.281738   1.34028  
C  0.890546 -1.86422  -2.44423  -1.2827     -0.639594  -1.28408  
C -0.226358 -2.71838  -2.31367   0.275134    0.797216   0.523117 
C -0.794883 -3.3614   -3.37487   0.41413    -0.192876  -0.344507 
C -0.229121 -3.29123  -4.63736   0.170814    0.415738  -0.606099 
N -0.813615 -4.0361   -5.74809   0.138284   -0.237218   1.22174  
O -0.179989 -4.01816  -6.77439  -0.132342   -0.0546386 -0.626792 
O -1.83097  -4.68694  -5.53733   0.667054    0.63267   -0.231505 
C  0.904073 -2.48904  -4.8182    0.282161   -0.0546951 -0.0424816
C  1.41144  -1.78817  -3.74054   1.02455     0.0701254 -0.0984472
C  0.381037  1.16962   1.29224  -0.715159   -0.620317  -0.282137 
C  0.751034  2.02544   2.29494  -0.111641    1.2907    -0.359143 
H  3.05279   4.83202   4.25877   0.486927   -0.0927994  0.10573  
H  1.66191   4.65215   3.33377  -2.16386     1.54631   -0.738815 
H  3.20876   4.4905    2.50763  -0.251397   -0.519128   0.497193 
H  2.62969   3.38302   5.93677  -0.0310206  -0.370376  -1.27912  
H  1.18928   2.58956   5.29328  -1.1699     -0.130208   0.838907 
H  2.66876   1.66539   5.44497  -0.0446109   0.247099  -0.0322089
H  3.87177   0.89355   2.85556   0.430783    0.218263   0.111958 
H  3.25449  -0.644286  1.05935  -0.316307    0.266528   0.0862983
H -0.31464  -0.707172 -0.294276  0.601415   -0.0315723 -0.378189 
H  2.52142  -0.942909 -1.55266   0.00716624  0.355779   0.373551 
H -0.647012 -2.82338  -1.33844  -0.270557   -0.143063   0.416927 
H -1.61951  -4.01522  -3.28481  -0.786195   -0.417374   0.360789 
H  1.4559   -2.423    -5.75723  -0.535174   -0.13691    0.155519 
H  2.33744  -1.20847  -3.86747  -0.540498   -0.160421  -0.132137 
H -0.62175   1.22554   0.85253   0.376174    0.156745   0.194532 
H  0.149515  2.91764   2.50236  -0.0984651  -0.619119   0.194676 
36
Energy=-229.773826434 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66878    0.105204   1.37056    0.0704722 -0.129878   1.38435  
N  5.56395   -0.0497909  2.30034    0.675912  -0.994658   0.361917 
C  5.73371    0.504931   3.59533    0.244869   0.583416   0.988587 
C  4.27825   -0.251813   1.8446    -0.709738  -0.450198  -0.535702 
C  3.68834   -1.49954    2.03344   -1.68666    0.508273   0.0616825
C  2.40423   -1.75715    1.55255   -1.56492    0.583412  -1.2451   
C  1.67981   -0.75222    0.815645   1.6391     2.96412   -2.77493  
C  0.574732  -0.350325  -0.316024  -2.14148   -4.7235     2.84509  
C -0.0203322  0.458878  -1.22769    2.29934   -0.492902   1.20612  
C -1.33978    0.296653  -1.73501   -1.94998   -0.663014  -0.27801  
C -2.07708   -0.907709  -1.73795    0.827764   0.41677    0.572286 
C -3.37733   -0.978947  -2.14674   -0.298615   0.458206  -0.492198 
C -4.01559    0.124427  -2.68905    0.27968    0.827645  -0.231277 
N -5.37493   -0.0102199 -3.20184    0.361338   0.733268  -0.786247 
O -6.2475    -0.122472  -2.37655   -0.187665  -0.276996  -0.014754 
O -5.53274    0.0719316 -4.41484    0.176962  -0.154205   1.1138   
C -3.31914    1.33764   -2.74733   -0.0884233 -0.0516919 -0.317482 
C -2.0295     1.3977    -2.25415    0.752001   0.586532  -0.352486 
C  2.33815    0.465727   0.623372   1.02003    1.0536     0.935148 
C  3.57608    0.721037   1.14975    1.07702    0.634028  -0.710483 
H  7.33486    0.880158   1.72643    0.411173   0.0469131  0.265972 
H  6.24533    0.486647   0.509629  -0.626972   0.507516  -2.28543  
H  7.24938   -0.812263   1.14689   -0.444366   0.221181   0.370258 
H  5.02798    0.245657   4.42993    0.238309  -0.146681  -1.27852  
H  6.70155    0.149005   3.87467    0.815291  -0.0793867  0.829596 
H  5.78794    1.60922    3.55998   -0.16675    0.0542811  0.0933274
H  4.15647   -2.24033    2.64238    0.32012   -0.292241   0.0466449
H  1.95402   -2.7399     1.70856    0.153697   0.276959  -0.122715 
H -0.0207132 -1.17275    0.127933  -1.59602    0.18666   -1.47808  
H  0.471559   1.3156    -1.67433    0.335769   0.0687344  0.209832 
H -1.58536   -1.77993   -1.36852    0.127251  -0.463367   0.118266 
H -3.93163   -1.87776   -2.16855   -0.200466  -0.936883   0.227753 
H -3.71399    2.24089   -3.21516   -0.182091  -0.455013   0.21701  
H -1.46042    2.33322   -2.35709   -0.468425  -0.308932   0.147441 
H  1.79996    1.23893    0.0625142  0.856892  -0.0818469  0.454089 
H  4.13988    1.60094    0.819941  -0.370435  -0.01012    0.454243 
36
Energy=-229.801823457 Properties=species:S:1:pos:R:3:forces:R:3
C  6.25523  -2.20049   -1.05648   -0.231096   1.6488     0.0872323
N  5.67351  -2.04463    0.264461   1.81724   -1.08106   -1.29271  
C  6.63858  -1.79732    1.27413    0.451696  -0.181372   1.58049  
C  4.36402  -1.64426    0.427208  -0.619304  -0.0256715  0.137398 
C  3.44324  -2.55526    0.939773  -1.0033     1.12641    0.791288 
C  2.10098  -2.2026     1.08311   -1.48551    1.33007   -0.518233 
C  1.63323  -0.904658   0.665639   1.32035    1.78096   -3.73804  
C  0.413889 -0.015593   0.0714081 -2.5737    -2.97852    3.63524  
C -0.157325  0.942352  -0.700667   2.75863   -1.89133    0.0182564
C -1.49766   1.42598   -0.64862   -2.49052    0.384759   1.20162  
C -2.6711    0.656926  -0.808907   1.24964   -0.241918   0.253401 
C -3.92013   1.15375   -0.572421  -0.168679   0.773325  -0.350789 
C -4.10859   2.49049   -0.261755   0.288003   0.517622   0.20502  
N -5.46179   3.00733   -0.0840721  0.368911  -0.0228155 -0.979478 
O -5.6154    3.79       0.820873  -0.270628   0.135254   0.203702 
O -6.30744   2.68083   -0.90948    0.671168   0.0148458  0.84325  
C -2.98184   3.31074   -0.127822  -0.157252   0.175715  -0.0869554
C -1.72521   2.761     -0.297226   0.768051   0.498042  -0.469553 
C  2.59497  -0.0480908  0.122368   1.44833    0.431801   0.356559 
C  3.91831  -0.389766   0.04009    0.816912   0.293756  -1.10099  
H  5.64726  -1.71449   -1.80817   -0.106381   0.49462   -0.266566 
H  6.1883   -3.20945   -1.26512    0.340051  -2.37431   -0.736066 
H  7.30422  -1.85258   -1.14268   -0.667019  -0.0535094  0.204853 
H  7.73677  -1.85806    1.04581   -1.29224   -0.18235   -0.419717 
H  6.43765  -0.803023   1.60941    0.310278   1.08712    0.809822 
H  6.45648  -2.47493    2.12931    0.18234    0.0903069 -0.0743414
H  3.76278  -3.49349    1.33514    0.152958  -0.400463  -0.0674041
H  1.39039  -2.92693    1.48709    0.192261   0.206944  -0.217809 
H -0.17059  -0.430172   0.91671   -1.86052    0.904045  -0.662771 
H  0.359248  1.43677   -1.5156     0.594974  -0.110582  -0.0330491
H -2.54833  -0.363737  -1.09563   -0.0245483 -0.517582  -0.0756909
H -4.80438   0.591686  -0.705753  -0.56092   -0.778773  -0.115563 
H -3.0331    4.38614    0.0497086 -0.32788   -0.437707   0.0891806
H -0.843874  3.41755   -0.254415  -0.493598  -0.234469   0.199769 
H  2.25307   0.941939  -0.201667   0.710999  -0.456898   0.017757 
H  4.60359   0.217335  -0.562138  -0.109685   0.0749256  0.57089  
36
Energy=-233.07740073 Properties=species:S:1:pos:R:3:forces:R:3
C -1.25555   -2.52854  -4.45014     0.315875  -0.646805    1.65164  
N -1.84078   -1.59111  -3.50858    -0.177249  -1.14748    -1.28401  
C -3.25682   -1.66092  -3.44417    -1.01956    0.51956    -0.303096 
C -1.12027   -1.13453  -2.42509     0.510338   0.293433    0.56414  
C -0.744626   0.206325 -2.38672     0.117899   0.434777    1.49482  
C  0.0184167  0.699183 -1.32775     0.40646   -0.753632    0.602013 
C  0.467589  -0.176995 -0.275002   -0.28057    0.751976   -1.95242  
C  1.40546    0.157812  0.758997    0.147248   0.137686    0.883818 
C  2.36947    1.11053   0.814425   -0.822348  -0.476011   -0.396144 
C  3.22419    1.32902   1.93123     0.892299   0.00962961  1.25999  
C  3.22201    0.597723  3.13925    -0.290363  -0.168866   -0.780919 
C  4.1109     0.831793  4.14817     0.0468653  0.503632    0.0060982
C  5.00538    1.88731   4.0796      0.651137   0.333361   -0.331674 
N  5.90657    2.16333   5.19399    -1.16641   -0.469323   -0.085654 
O  6.49947    3.212     5.132       0.567864   0.234712    0.216694 
O  5.92549    1.37607   6.13362     0.124326   0.515727   -0.785322 
C  5.02584    2.67168   2.92       -0.0817524  0.26327    -0.0877651
C  4.16643    2.36216   1.88287    -0.095835   0.775924   -0.497197 
C  0.0933835 -1.519    -0.388065    0.0997112 -0.024413    0.988377 
C -0.702287  -1.97506  -1.40475     0.67141   -1.00617    -0.598282 
H -0.184369  -2.6034   -4.31664     0.259623  -0.157626    0.376847 
H -1.38284   -2.08725  -5.37484    -0.488053   0.576124   -2.30704  
H -1.70519   -3.54169  -4.43566     0.120559   0.3814      0.15705  
H -3.80006   -2.63795  -3.33398     0.966311   0.279695   -0.0619622
H -3.50622   -1.06061  -2.59632    -0.646423   0.419964    0.622202 
H -3.68213   -1.16256  -4.33546    -0.0188313 -0.240278    0.0976292
H -1.12421    0.902259 -3.10107    -0.0316155  0.113417   -0.479597 
H  0.305027   1.75292  -1.31054    -0.0973212 -0.420557    0.0480916
H  1.28431   -0.521498  1.62611     0.265068   0.498279   -0.456809 
H  2.5893     1.78368  -0.00651999 -0.370876  -0.175078   -0.154201 
H  2.50671   -0.189119  3.23019    -0.225446  -0.376642    0.235248 
H  4.10639    0.301774  5.06176    -0.158403  -0.707044    0.631483 
H  5.64727    3.56065   2.80089     0.0113972 -0.469215    0.327451 
H  4.13809    3.01544   0.998532    0.255088  -0.317632    0.412363 
H  0.429921  -2.19768   0.404517   -0.134283   0.119798   -0.413261 
H -0.813305  -3.05247  -1.57126    -0.324142   0.39441     0.399385 
36
Energy=-232.576990139 Properties=species:S:1:pos:R:3:forces:R:3
C  4.56415  -0.624667   4.60636   -0.855385   -1.14916   -1.13408  
N  4.91177  -0.457141   3.2067     0.15631     1.07008    1.20326  
C  6.22453  -0.874046   2.86965    0.97986    -0.047101  -0.885783 
C  3.93083  -0.40745    2.2388    -0.443805    0.296467  -0.472899 
C  3.71627   0.791438   1.5627    -0.677464   -0.288366  -1.48257  
C  2.70758   0.894653   0.604334  -0.586335   -0.841586  -0.0548188
C  1.84181  -0.223399   0.324858   1.5406      1.0687     0.631987 
C  0.739942 -0.242651  -0.58477   -1.3579      0.328265  -0.89367  
C  0.150772  0.808114  -1.20832    0.328882    1.04692    1.50906  
C -1.08142   0.894803  -1.94769   -1.12438    -1.48935   -1.58447  
C -2.23517   1.70382   -1.85563    1.62401     0.0741202  0.66414  
C -3.26605   1.62762   -2.74688   -0.138893   -0.629378  -0.51052  
C -3.27973   0.662227  -3.74023    0.766669   -0.374541  -0.687631 
N -4.41522   0.535986  -4.64834    0.00758761  0.944176   0.340768 
O -4.97275  -0.533208  -4.61568   -0.158093   -0.301831  -0.393946 
O -4.76795   1.51631   -5.29453    0.457461   -0.892053   0.61799  
C -2.17817  -0.194362  -3.85484   -0.202621   -0.275877  -0.0222162
C -1.11413  -0.0423207 -2.98609   -0.0144249  -0.94105   -0.174229 
C  2.07947  -1.38669    1.06245   -0.467472   -0.37595   -0.630245 
C  3.10896  -1.48854    1.9594    -0.54632    -0.348999   1.29677  
H  3.54721  -0.310113   4.80066   -0.380057   -0.197112  -0.252953 
H  5.15816   0.0561955  5.10594    1.48946     1.18253    1.44463  
H  4.72135  -1.64688    5.0054    -0.0474257   0.209509  -0.2234   
H  7.10887  -0.357098   3.33067   -1.07124     0.0691066 -0.0595398
H  6.26735  -1.90052    3.16282    0.702204   -1.20033    0.173926 
H  6.37481  -0.839218   1.77428   -0.149773    0.13076    0.447086 
H  4.38524   1.61436    1.6809     0.196099    0.319412   0.319854 
H  2.55129   1.84078    0.0816201  0.0493926  -0.396445   0.179285 
H  0.275656 -1.24385   -0.685105   0.137836    0.703485  -0.0188659
H  0.508634  1.82797   -1.12324    0.663282   -0.0440205  0.567482 
H -2.26426   2.42148   -1.06624   -0.147864    0.385672   0.378395 
H -4.14019   2.2163    -2.67665   -0.52894     0.76041    0.301593 
H -2.12728  -1.02453   -4.56115   -0.288764    0.47018    0.0237265
H -0.277512 -0.754576  -3.03509   -0.431983    0.435412  -0.236169 
H  1.42705  -2.24473    0.862007   0.307422    0.2527     0.224944 
H  3.14709  -2.33478    2.65458    0.212059    0.0452457 -0.606887 
36
Energy=-232.117829229 Properties=species:S:1:pos:R:3:forces:R:3
C  4.97824    3.97197  -2.01033  -1.44644   -0.70853   -0.946685 
N  3.7264     4.03961  -1.27815   0.274337   0.0783774  0.478242 
C  2.98208    5.23878  -1.42393  -0.561704   0.907119  -0.382216 
C  3.04688    2.8912   -0.930349 -0.241948  -0.88322    0.34508  
C  2.95856    2.54636   0.416408 -1.13973   -1.00883    0.0766499
C  2.31397    1.37233   0.807223 -0.798571  -1.04046   -0.722036 
C  1.76368    0.47345  -0.176086 -0.726374   1.57593   -0.390269 
C  0.85026   -0.684851 -0.146459  1.31319   -1.04597    2.45315  
C -0.0558823 -0.984097  0.817597  1.72197    0.825556  -0.320884 
C -0.505796  -2.29832   1.15195  -1.44841   -2.05881   -0.237712 
C  0.243657  -3.47119   1.39032   0.282503   1.51169   -0.21097  
C -0.33356   -4.66887   1.69887  -0.817814  -0.224801  -0.154927 
C -1.71044   -4.8205    1.68796  -0.564504   0.586922  -0.24229  
N -2.29088   -6.1365    1.93332  -0.719052   0.210891  -0.84079  
O -2.36105   -6.48235   3.08681   0.139044  -0.257002   0.0524191
O -2.72492   -6.75193   0.965905  0.51457    0.548999   0.887942 
C -2.50416   -3.69881   1.41933  -0.184165  -0.246611  -0.121693 
C -1.89243   -2.48155   1.18682  -0.487429   0.435576  -0.237654 
C  1.91757    0.85261  -1.51262  -0.0842985 -0.21617   -0.32885  
C  2.50389    2.03528  -1.87631   1.21024   -0.287018  -0.92909  
H  5.35761    2.95928  -2.0479   -0.291043  -0.367441  -0.17155  
H  5.65337    4.49243  -1.42782   1.72001    1.45875    0.936962 
H  4.93921    4.39416  -3.03458  -0.135577  -0.203957   0.318577 
H  2.17202    5.50336  -0.69205   0.857795  -0.935197  -0.347671 
H  3.73621    5.99194  -1.35012   0.290625   1.09573    0.0449482
H  2.53472    5.32025  -2.43233  -0.164213   0.0117057  0.0269995
H  3.27942    3.22234   1.17719   0.39097    0.212422   0.187976 
H  2.25175    1.11506   1.86682  -0.0534422  0.056583  -0.386267 
H  1.25111   -1.50982  -0.768369 -0.635838   0.455607   0.267262 
H -0.461688  -0.248111  1.50247   0.198175   0.326514  -0.262695 
H  1.30681   -3.38462   1.35502   0.531804  -0.0581899 -0.0036358
H  0.217464  -5.55505   1.86212   0.818989  -0.513199   0.20194  
H -3.59065   -3.73416   1.32477   0.382628  -0.301969   0.206625 
H -2.51213   -1.61488   0.913885  0.172942  -0.484355   0.306811 
H  1.50578    0.177249 -2.27182   0.241772   0.410134   0.170049 
H  2.78186    2.20923  -2.92194  -0.561015   0.133227   0.276255 
36
Energy=-231.718490962 Properties=species:S:1:pos:R:3:forces:R:3
C  5.7822    3.14508     0.460788   0.379392   -0.172717   -1.00431 
N  5.80083   1.75469     0.0411706  1.33484     1.99406    -0.439426
C  7.03016   1.08572     0.274557   0.985757   -0.689985   -0.480425
C  4.6253    1.04225    -0.0688053 -0.7661     -0.262337   -0.308986
C  4.17228   0.688007   -1.33757   -0.698912   -1.44597     0.334588
C  2.96788   0.00149168 -1.49466   -1.17507    -0.284288    0.973766
C  2.14926  -0.317913   -0.352056  -0.380436    3.28387    -0.525562
C  0.651549 -0.530682   -0.175849   0.408231   -2.20733    -1.11346 
C -0.577589  0.0412035  -0.222889   2.57139     0.277691    0.341439
C -1.80799  -0.661596   -0.0595338 -1.62344    -1.21776     0.195919
C -2.06505  -1.79957     0.736114   0.888118    0.77309    -0.148175
C -3.29581  -2.384       0.816849  -0.433519    0.0416193  -0.468605
C -4.34576  -1.94701     0.0259247 -0.470367    0.746642   -0.167656
N -5.64059  -2.61898     0.0707097  0.911835   -0.357382    0.531333
O -6.24235  -2.63964    -0.974537  -0.569298    0.0582671  -0.148517
O -5.97493  -3.17848     1.10908    0.306679    0.591046   -0.826682
C -4.13732  -0.845183   -0.812438  -0.00825346 -0.0681443  -0.267275
C -2.90193  -0.225655   -0.815042   0.121406    0.522472   -0.673228
C  2.63591   0.0977194   0.8906    -0.234252   -0.678714    0.374331
C  3.8465    0.721486    1.0325     0.13346     0.942526    0.633659
H  6.78515   3.46069     0.716393   0.27539     0.0885159  -0.375741
H  5.2635    3.14258     1.35351   -1.51624     0.744769    2.07222 
H  5.33318   3.86781    -0.249789   0.190616   -0.609228    0.107512
H  7.72933   1.41048     1.09158   -1.01848     0.198806   -0.444712
H  6.74984   0.0751403   0.478441   0.226343   -1.01165     0.235621
H  7.61993   1.08009    -0.661279   0.190663    0.00925968  0.195342
H  4.78581   0.832856   -2.19856    0.211759    0.31355    -0.274919
H  2.62548  -0.270396   -2.49549    0.034525    0.144924    0.379495
H  0.718391 -1.62643    -0.0245142 -1.1275      0.12774     0.128837
H -0.733909  1.10982    -0.317971   0.40207     0.0145938  -0.36732 
H -1.25433  -2.18066     1.31623    0.311203   -0.264451    0.329821
H -3.49384  -3.24502     1.39565    0.105686   -0.65145     0.711342
H -4.8815   -0.470974   -1.51728   -0.00719301 -0.312979    0.469183
H -2.71873   0.599445   -1.51881   -0.284421   -0.295839    0.418005
H  2.02251  -0.136462    1.76864    0.271531    0.301009   -0.243603
H  4.1056    1.20339     1.98197    0.0525992  -0.644228   -0.15381 
36
Energy=-232.632610028 Properties=species:S:1:pos:R:3:forces:R:3
C  1.27439    5.48396   1.59897     0.283805   -0.994696  -0.544936  
N  2.02463    4.36412   2.14        0.252218   -0.359848  -0.988694  
C  2.54519    4.49739   3.45345     0.165728    0.382828   1.11055   
C  1.79343    3.09186   1.661       0.0104927  -0.778308  -0.66841   
C  2.78627    2.46793   0.909035   -0.178689   -1.65681    0.0952884 
C  2.57682    1.19695   0.373023   -0.941102   -0.340996   0.111857  
C  1.31548    0.522496  0.551488    1.42805     1.33838   -0.0575395 
C  0.941533  -0.740167 -0.00379411 -0.48742    -1.24838   -0.945161  
C  1.55965   -1.44913  -0.981211    1.64318     0.526576  -0.327852  
C  1.24767   -2.68075  -1.65498    -2.02487    -1.34848    0.69734   
C  2.05818   -3.74514  -2.10692     0.330893    1.28665    0.613771  
C  1.54632   -4.93687  -2.53193    -0.547992    0.165825  -0.339131  
C  0.178618  -5.12592  -2.64397    -0.690289   -0.0627607  0.376083  
N -0.352801  -6.38348  -3.16003     1.05618     0.59175   -0.174103  
O -1.51917   -6.36374  -3.46707    -0.473216   -0.426835  -0.0239036 
O  0.423938  -7.31689  -3.32873    -0.633226    0.664453   0.281886  
C -0.674115  -4.08905  -2.24638    -0.258944    0.189572  -0.239052  
C -0.127397  -2.92211  -1.74702    -0.947274    0.167915  -0.321558  
C  0.344184   1.21427   1.28074    -0.372905   -0.822522   0.141547  
C  0.585369   2.43739   1.8469     -0.947375    0.870777  -0.504252  
H  1.93334    6.17557   1.09073     0.358097    0.0332439 -0.560449  
H  0.94664    5.98913   2.43765    -1.34172     1.41772    1.66323   
H  0.421298   5.22785   0.939034    0.658489   -0.199104   0.416153  
H  3.1562     3.67881   3.92082    -0.764286    0.358042  -1.13049   
H  3.17666    5.35452   3.364       0.817637    0.79569    0.563214  
H  1.74958    4.75041   4.17914     0.00192209 -0.158646   0.108089  
H  3.75961    2.89686   0.823395    0.248662    0.394476  -0.155371  
H  3.36453    0.719657 -0.213937   -0.331819    0.146168   0.247207  
H -0.0307489 -1.10772   0.380396    0.690258    0.0118285 -0.208596  
H  2.48669   -1.1363   -1.44827     0.386716    0.820783   0.610978  
H  3.11497   -3.5998   -2.07374     0.574193   -0.0602535  0.0130861 
H  2.1432    -5.7324   -2.88754     0.783095   -0.539062  -0.114828  
H -1.75905   -4.12036  -2.35853     0.406838   -0.41193    0.0203751 
H -0.793859  -2.08459  -1.49399     0.218389   -0.623363  -0.0514829 
H -0.621193   0.714287  1.42259     0.290509    0.341665  -0.00831939
H -0.247105   3.03226   2.2393      0.335767   -0.472346   0.293472  
36
Energy=-234.213883984 Properties=species:S:1:pos:R:3:forces:R:3
C  0.040054    4.55122    3.28064   0.0458527  -0.0759884   -0.0262109  
N  0.35925     3.19725    3.66412   0.0184222  -0.0554274   -0.0403062  
C  0.417224    2.86443    5.06544   0.0998831  -0.0904107   -0.0427512  
C  0.64229     2.25687    2.71657  -0.0118352  -0.000479743 -0.0252307  
C  0.406239    2.49709    1.35117  -0.0158539  -0.0679746   -0.102001   
C  0.662912    1.54109    0.397329  0.0808005   0.0623004   -0.0396697  
C  1.19584     0.290288   0.7344   -0.0429309  -0.042263    -0.0647936  
C  1.49343    -0.75141   -0.214879 -0.0184583   0.00670756   0.0474323  
C  1.31979    -0.698565  -1.55129   0.0341404   0.00970298   0.00226411 
C  1.62577    -1.74485   -2.49471  -0.0478037  -0.0282734    0.0581185  
C  2.1245     -3.00411   -2.12147   0.00559543  0.0108903    0.0284261  
C  2.38958    -3.97321   -3.06012   0.0189222  -0.00136394   0.126049   
C  2.15988    -3.70726   -4.40678  -0.022284   -0.0413639   -0.0927519  
N  2.43102    -4.71606   -5.38394  -0.0795378   0.153357     0.0365469  
O  2.85643    -5.78636   -4.99301   0.0298287  -0.0523987   -0.0225804  
O  2.21583    -4.44592   -6.55163   0.0275604  -0.0463051   -0.000907283
C  1.65695    -2.46925   -4.80639   0.0825857  -0.0329789   -0.0780109  
C  1.40087    -1.5067    -3.86132  -0.0494667   0.0835094    0.0099329  
C  1.44031     0.0601519  2.09325   0.0298816  -0.0763747    0.138455   
C  1.17487     1.00178    3.05829   0.0233037  -0.0250383   -0.00671288 
H  0.100278    5.2008     4.15001  -0.00346632 -0.00249114   0.0112558  
H -0.967379    4.61745    2.85993  -0.0674978   0.0387973    0.0170689  
H  0.749494    4.9128     2.53151   0.00164547  0.0171598    0.0505468  
H -0.0719352   1.90464    5.25164   0.0284874   0.0372514   -0.0228126  
H  1.45439     2.80606    5.42256  -0.0786802   0.012309     0.0197051  
H -0.108912    3.61693    5.64122  -0.0330671   0.128677     0.0523936  
H -0.00478142  3.43711    1.02318  -0.0220375   0.0332165    0.0374968  
H  0.458373    1.77908   -0.637424 -0.00577957 -0.0243605    0.0693718  
H  1.89217    -1.65494    0.233468 -0.0110941   0.0612882   -0.0490311  
H  0.918812    0.20467   -1.99318   0.0196138  -0.0273798    0.00175176 
H  2.30424    -3.22868   -1.08138  -0.00918046  0.0324726   -0.0228861  
H  2.77303    -4.94042   -2.76478  -0.0242241   0.0546671   -0.0715204  
H  1.49108    -2.28701   -5.85851  -0.0129304  -0.0159548    0.040998   
H  1.01248    -0.543494  -4.16945   0.0389212  -0.0917052    0.021335   
H  1.85448    -0.894087   2.39613  -0.0133416   0.0615323   -0.0110592  
H  1.4044      0.768974   4.0866   -0.0159747  -0.00530664  -0.0499131  
36
Energy=-233.426645795 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69371   1.73226   0.666759   0.0313618   0.122604    0.357896  
N  5.76065   1.03612   1.51941   -0.069048   -0.297079   -0.177292  
C  6.14313   0.737688  2.8768     0.112289    0.0528704  -0.0378189 
C  4.55176   0.62535   1.03763   -0.229263   -0.0367826  -0.143207  
C  4.06959   1.06743  -0.207287  -0.134516   -0.206202    0.172597  
C  2.83951   0.678571 -0.681974  -0.561759   -0.183162    0.0242556 
C  2.01646  -0.196823  0.0380367  0.378766    0.903379    0.897069  
C  0.650878 -0.574064 -0.271564  -0.612384   -0.238259   -1.1482    
C -0.450952  0.183771 -0.446489   1.06607     0.0292757  -0.0963604 
C -1.73815  -0.260459 -0.920877  -0.483473   -0.380251    0.200123  
C -1.94311  -1.49576  -1.55791    0.227454    0.205663    0.168593  
C -3.19746  -1.89327  -1.95676   -0.312903   -0.0399503   0.0449472 
C -4.28844  -1.06046  -1.72612    0.439131    0.142946    0.205009  
N -5.59451  -1.47611  -2.13532   -0.729419   -0.125608   -0.253603  
O -6.09218  -2.43065  -1.56917    0.285189    0.141358   -0.138256  
O -6.1349   -0.84556  -3.02591    0.20873    -0.0460889   0.314241  
C -4.11686   0.167824 -1.08803   -0.295815   -0.178026   -0.377127  
C -2.85913   0.557473 -0.69876    0.352516    0.038689    0.0138137 
C  2.50573  -0.643615  1.271      0.0660125  -0.205478   -0.0994267 
C  3.72715  -0.251358  1.76364    0.0147023   0.035038   -0.209744  
H  6.28042   1.81256  -0.335301   0.380774   -0.0278284   0.163401  
H  7.65395   1.2115    0.611585  -0.0244871  -0.0764554   0.084478  
H  6.87184   2.74165   1.04708    0.0665514   0.0786417   0.0140198 
H  5.92478   1.58408   3.53338   -0.0791661   0.0604648   0.0928835 
H  5.61843  -0.148587  3.25871    0.446426    0.39728    -0.124421  
H  7.21094   0.557279  2.91973    0.256295   -0.10404    -0.00460994
H  4.65088   1.74376  -0.811304  -0.228976   -0.00454839 -0.0930954 
H  2.51773   1.0528   -1.64405   -0.109195   -0.01998     0.0272215 
H  0.599594 -1.63927  -0.469271  -0.36051    -0.155192    0.156515  
H -0.394894  1.24591  -0.24497    0.107643    0.0319077   0.066211  
H -1.10905  -2.15566  -1.74064    0.0317669   0.0693495  -0.0150536 
H -3.34716  -2.84603  -2.44624    0.00783955  0.056102    0.0286242 
H -4.97983   0.797254 -0.924374   0.0512119   0.0111679   0.0328777 
H -2.72296   1.51211  -0.205117  -0.0244816  -0.103797   -0.0304814 
H  1.90086  -1.32387   1.85856    0.0093301   0.0628032  -0.0321467 
H  4.05483  -0.647472  2.71233   -0.284668   -0.0108129  -0.0839327 
36
Energy=-233.087866474 Properties=species:S:1:pos:R:3:forces:R:3
C  6.71707  -2.10317     0.152142    0.189293    0.130925   -0.202684  
N  6.0022   -0.926284   -0.279285   -0.0124568  -0.266122   -0.261707  
C  6.75415   0.183397   -0.809506    0.163474   -0.0290745   0.258721  
C  4.6458   -0.852194   -0.149144    0.00189432 -0.0605925   0.0164578 
C  3.87668  -1.98499     0.171723   -0.307499    0.243513   -0.0151576 
C  2.50746  -1.91967     0.274701   -0.964829    0.103102    0.113531  
C  1.81256  -0.717442    0.0905627  -0.164261    2.82922    -0.675182  
C  0.405125 -0.281981    0.106805   -0.539286   -2.72476     0.700048  
C -0.305274  0.858441   -0.0102947   0.970203    1.64279    -0.141285  
C -1.72044   1.1704      0.103202   -0.141175   -1.98081     0.0192532 
C -2.39801   2.39706     0.00332868  0.818896   -0.13176    -0.0467574 
C -3.76859   2.46407     0.0900564  -0.0749998  -0.10061    -0.075141  
C -4.50349   1.29734     0.278917    0.0354057   0.0252894  -0.042023  
N -5.92971   1.36561     0.364112   -0.103979   -0.096603    0.0391211 
O -6.49786   2.22589    -0.281243    0.0839018   0.0781751   0.0779643 
O -6.49338   0.554239    1.07596     0.0894138  -0.0131428  -0.116201  
C -3.85887   0.0640872   0.372945   -0.201116   -0.0260999   0.233207  
C -2.48941   0.00913572  0.290489   -0.720399   -0.0573597   0.0882043 
C  2.58333   0.409784   -0.216825    1.26644     0.1821     -0.153054  
C  3.95119   0.355274   -0.336833    0.00241057  0.129404    0.0154099 
H  6.06644  -2.97049     0.0757811   0.335235   -0.0419274  -0.0163047 
H  7.05977  -2.00928     1.18657     0.00816495  0.0281845   0.0590934 
H  7.58966  -2.27085    -0.48482    -0.0678821   0.0692096   0.0248036 
H  7.03655   0.866238   -0.00381805  0.187614    0.108673    0.0443684 
H  7.66545  -0.148361   -1.32537    -0.292859   -0.0837457   0.195603  
H  6.13926   0.738486   -1.50836     0.0435182  -0.0119183  -0.248909  
H  4.34738  -2.94175     0.324087   -0.239816    0.0024008   0.0639189 
H  1.96646  -2.8232      0.519929   -0.0855377  -0.0258687  -0.01052   
H -0.114792 -1.21394     0.300514   -0.860552   -0.00765584  0.0850335 
H  0.218992  1.7862     -0.20081     0.462697    0.124472   -0.0452583 
H -1.84412   3.31082    -0.14754     0.13227     0.0214771   0.00898391
H -4.28297   3.41224     0.0117782   0.0243218  -0.0812866   0.00690465
H -4.45251  -0.826247    0.523279   -0.0135785   0.0216956  -0.0234917 
H -1.98627  -0.947289    0.36564    -0.263261    0.201099   -0.0305149 
H  2.08463   1.36017    -0.364871    0.284162   -0.19283     0.0165904 
H  4.48882   1.26464    -0.556608   -0.0458268  -0.00956759  0.0369727 
36
Energy=-233.396921541 Properties=species:S:1:pos:R:3:forces:R:3
C -0.650596  -2.56899   4.77496   0.157493  -0.166499   -0.0974299 
N  0.501284  -1.73542   4.52893  -0.10592   -0.0970147   0.405605  
C  1.44149   -1.52887   5.60189  -0.168633   0.220652    0.163856  
C  0.674005  -1.12397   3.32122   0.0123342  0.0573697  -0.19005   
C -0.114121  -1.46428   2.20732   0.0330561  0.052039    0.113974  
C  0.0771142 -0.871008  0.982122  0.216419   0.18728    -0.254436  
C  1.04842    0.119482  0.788136  0.0958705 -0.729533    0.415665  
C  1.38116    0.727494 -0.478821 -0.36522    0.336945   -1.28405   
C  1.36333    0.167902 -1.7058    0.484783  -0.803965    1.53438   
C  1.70524    0.748762 -2.98784  -0.187827   1.32029    -0.832319  
C  2.93604    0.708742 -3.66408  -0.473289  -0.344633    0.765804  
C  3.11362    1.36074  -4.86152  -0.201018   0.239233   -0.427293  
C  2.05678    2.07416  -5.41933  -0.151421  -0.364737    0.614687  
N  2.23636    2.7495   -6.6674    0.148619   0.429595   -0.902572  
O  2.59824    3.91034  -6.63819  -0.126658  -0.347422    0.123855  
O  2.02234    2.12074  -7.68801   0.0396379  0.120378    0.453109  
C  0.82073    2.1245   -4.77518   0.295758   0.233847   -0.540265  
C  0.655855   1.47435  -3.57712   0.170173  -0.155403    0.146179  
C  1.82233    0.463406  1.90258  -0.0997117  0.206829   -0.0744991 
C  1.65115   -0.132002  3.1292   -0.105992  -0.0740003  -0.0104577 
H -1.55254   -1.96279   4.75476  -0.30517    0.0658395   0.0291154 
H -0.582808  -3.06824   5.74577   0.11124    0.168476   -0.204866  
H -0.734038  -3.33538   3.99977  -0.0161093 -0.110834    0.139687  
H  1.73437   -0.476673  5.64944  -0.125417  -0.0917239   0.25874   
H  1.02035   -1.82127   6.57339   0.0214703  0.097249   -0.386818  
H  2.33802   -2.11014   5.42033   0.367501  -0.231163    0.0502554 
H -0.877629  -2.21988   2.2865   -0.0484981  0.0476197   0.0183229 
H -0.55544   -1.17455   0.15937   0.0540306  0.0492222  -0.0491182 
H  1.60438    1.78431  -0.380373  0.299311   0.020045   -0.210138  
H  1.14275   -0.887901 -1.79802  -0.0880994 -0.216657    0.222808  
H  3.7647     0.156712 -3.24801  -0.0249153 -0.0212198   0.124169  
H  4.06414    1.32483  -5.37627  -0.0485538 -0.00662144  0.0590587 
H  0.0177134  2.68849  -5.2277   -0.0264626 -0.0370013   0.0419982 
H -0.302552   1.51397  -3.07369   0.127025   0.0109561  -0.0377476 
H  2.58347    1.22699   1.79558  -0.0333542 -0.0458878  -0.00779698
H  2.26759    0.192318  3.95329   0.0675474 -0.0195486  -0.171411  
36
Energy=-233.381162891 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0215121 -5.17732   -2.15963   0.10342    -0.0424179  -0.301622   
N  0.669537  -4.01815   -2.72406   0.23754     0.383491    0.277113   
C  1.0513    -4.03161   -4.11401  -0.180543   -0.157946   -0.0228324  
C  0.953711  -2.93661   -1.94189  -0.00226991  0.155554    0.136519   
C  0.422097  -2.80834   -0.646255  0.116241    0.117576   -0.075214   
C  0.682899  -1.70623    0.132832  0.0650981   0.430441    0.0888228  
C  1.511     -0.668717  -0.314328 -0.787788   -0.163477   -0.611427   
C  1.75505    0.586395   0.363577  0.247537    0.551872    1.1429     
C  0.879367   1.43362    0.941785 -1.68584    -0.213731   -0.208939   
C  1.03284    2.66707    1.69536   1.84944    -0.25902    -0.0105865  
C  0.0706554  3.5589     2.19796  -0.0832144  -0.756975   -0.503448   
C  0.435119   4.65846    2.93865   0.192113    0.0421097   0.205344   
C  1.78137    4.89631    3.19954  -0.100853   -0.233489   -0.10635    
N  2.1608     6.03694    3.9748    0.216598    0.363602    0.202264   
O  1.59645    6.21683    5.0371   -0.0968996  -0.0430996  -0.232467   
O  3.03168    6.7606     3.52685  -0.069484   -0.269124    0.0573283  
C  2.7584     4.02356    2.721     0.107218    0.406666   -0.0130348  
C  2.38386    2.93154    1.97774   0.17582     0.476662    0.308741   
C  2.04745   -0.806432  -1.59981   0.24204    -0.0287709   0.0742431  
C  1.78323   -1.89603   -2.39441   0.017481   -0.00839311  0.255522   
H -1.02695   -5.1805    -2.44615  -0.325498   -0.134134   -0.000698877
H  0.0888678 -5.18137   -1.06795   0.113661   -0.0884728  -0.383711   
H  0.483425  -6.09412   -2.53559   0.0498256   0.0604665  -0.0528846  
H  0.190619  -4.26254   -4.7473   -0.0971576   0.035948    0.0296673  
H  1.4713    -3.06672   -4.42901  -0.384912   -0.574549    0.0587583  
H  1.79309   -4.80513   -4.27533   0.326351   -0.237906   -0.166407   
H -0.224366  -3.56881   -0.241395 -0.036196    0.1121      0.0547075  
H  0.244069  -1.65869    1.11993   0.0246198   0.108153   -0.00300541 
H  2.81876    0.776148   0.457919  0.0576652   0.236534   -0.219152   
H -0.181219   1.24102    0.842065 -0.210693   -0.563623   -0.28558    
H -0.977803   3.38721    2.00882  -0.047989   -0.0842456  -0.0907541  
H -0.311637   5.3402     3.32248   0.0529225  -0.0565727  -0.0233093  
H  3.79677    4.23313    2.93446  -0.00999394 -0.00797408  0.00998417 
H  3.14106    2.25353    1.60292  -0.103867    0.256542    0.200961   
H  2.6951    -0.0268817 -1.98282  -0.0554272  -0.0239398   0.0199523  
H  2.24383   -1.95091   -3.36864   0.0830446   0.210146    0.188594   
36
Energy=-233.620913513 Properties=species:S:1:pos:R:3:forces:R:3
C -2.64826  -3.20409   2.77804    0.00197957  0.181245   -0.0025646
N -2.75004  -1.88834   2.19443   -0.00214189  0.0441344  -0.396889 
C -3.97353  -1.14341   2.35569   -0.0209125  -0.0723727   0.110613 
C -1.71793  -1.36956   1.46786    0.219809    0.100523   -0.0842496
C -0.449838 -1.97747   1.45735   -0.0924409   0.0857467  -0.0144853
C  0.599621 -1.44103   0.749893   0.194046    0.299077   -0.197544 
C  0.45205  -0.277352 -0.0157578 -0.273132   -0.101844    0.829371 
C  1.51558   0.413314 -0.707946   1.04133     0.0599773  -0.474611 
C  2.79913   0.576859 -0.32756   -1.51136    -0.0469343   0.641991 
C  3.85168   1.26326  -1.04158    0.696653    0.201734   -0.989645 
C  3.89309   2.63208  -1.35526   -0.410317   -0.469375    0.24183  
C  4.92505   3.16429  -2.09168    0.208413    0.00816942 -0.209034 
C  5.95134   2.33586  -2.53601   -0.129387   -0.104084    0.17549  
N  7.02976   2.88881  -3.29582    0.178297    0.133634   -0.260068 
O  8.13678   2.40687  -3.1489    -0.186383   -0.0570321  -0.0124007
O  6.77426   3.80846  -4.05196   -0.00418037 -0.0792597   0.228624 
C  5.9416    0.974572 -2.23259    0.282873    0.241003   -0.105401 
C  4.90348   0.452453 -1.5012    -0.0880833   0.0453931   0.231506 
C -0.814981  0.317484 -0.0118381  0.00400853 -0.0504887  -0.244905 
C -1.86861  -0.200366  0.702374   0.221888   -0.122887   -0.0453419
H -3.63296  -3.6622    2.82149   -0.115626   -0.00940916  0.0321627
H -2.23544  -3.15856   3.78987   -0.00684237 -0.0350855   0.0972099
H -1.99938  -3.84079   2.17074   -0.198484    0.0581389   0.0366234
H -4.01863  -0.687021  3.34808    0.0125222   0.108484    0.0826704
H -4.06764  -0.352029  1.59971   -0.130772   -0.479431    0.454156 
H -4.81929  -1.81512   2.26576   -0.26119    -0.146301   -0.0845164
H -0.266945 -2.87353   2.02637    0.0280881   0.019664    0.0292286
H  1.55384  -1.94866   0.781153   0.0316736   0.0750379  -0.0452384
H  1.20191   0.766764 -1.6842     0.157364    0.317749   -0.0162241
H  3.10611   0.224761  0.649002  -0.0289693  -0.270857    0.0520768
H  3.10785   3.28948  -1.01505   -0.0908753  -0.0861523   0.0614514
H  4.94999   4.21925  -2.32871    0.0293282  -0.0723503  -0.0047496
H  6.74852   0.352634 -2.59282   -0.0141745   0.0135621   0.0195352
H  4.89244  -0.605019 -1.26629   -0.0323257   0.10739    -0.0491575
H -0.971981  1.2182   -0.593135   0.022128   -0.0402302   0.0364703
H -2.82537   0.295527  0.647683   0.267201    0.143431   -0.123985 
36
Energy=-233.099129022 Properties=species:S:1:pos:R:3:forces:R:3
C  4.2991   -4.65362  -1.80506    0.165458    0.0153173 -0.140106  
N  4.13184  -3.26202  -2.14806   -0.0643757  -0.144603   0.496588  
C  4.98691  -2.68835  -3.15685    0.286278   -0.0838426  0.189304  
C  3.20765  -2.49692  -1.49786   -0.0247644   0.0481132  0.0322719 
C  2.23633  -3.07365  -0.660213  -0.16541     0.382334  -0.0507246 
C  1.28593  -2.30844  -0.0271033 -0.657744    0.629992   0.407618  
C  1.25301  -0.914776 -0.164047   1.35995     2.29266   -0.655852  
C  0.438832  0.188473  0.371909  -1.71416    -1.71473    1.32035   
C  0.574962  1.50661   0.622729   1.48758     0.423621  -0.998193  
C -0.290122  2.50112   1.23341   -1.2997     -1.29934    0.34689   
C -0.465392  3.85589   0.905309   0.580234   -0.482833  -0.193629  
C -1.41584   4.62502   1.53427    0.048018    0.0332735  0.219662  
C -2.22319   4.05514   2.51428    0.00743258 -0.0908621 -0.0574085 
N -3.21772   4.85143   3.16457   -0.0429551   0.119975   0.0930849 
O -4.22613   4.29593   3.55684    0.109879   -0.0460543  0.0257941 
O -2.993     6.04129   3.2931    -0.0208508  -0.0943114 -0.130077  
C -2.07802   2.71045   2.85489   -0.189718    0.156323   0.148985  
C -1.12209   1.95284   2.22445   -0.32565     0.144517   0.195861  
C  2.22906  -0.344114 -0.989196   0.901901   -0.426869  -0.518301  
C  3.17582  -1.09881  -1.63919    0.0182664   0.0302669 -0.103976  
H  4.05999  -5.27005  -2.66775   -0.0544582  -0.253377  -0.149687  
H  3.64797  -4.94125  -0.974641   0.432082    0.029659  -0.323445  
H  5.33402  -4.8543   -1.51538    0.0491068   0.0288723  0.00477368
H  5.3809   -1.72748  -2.81529    0.205692   -0.17918   -0.0334514 
H  5.83067  -3.34889  -3.39854   -0.334757    0.0983806  0.208322  
H  4.41624  -2.50557  -4.05991   -0.120934    0.0275291 -0.375983  
H  2.20336  -4.14009  -0.512664  -0.23178     0.115849   0.0781343 
H  0.560744 -2.80582   0.602107  -0.0609675   0.0324066  0.0536064 
H -0.473096 -0.317387  0.670027  -0.74384     0.544388   0.407444  
H  1.48838   2.00587   0.325589   0.428836   -0.164984  -0.313701  
H  0.149018  4.31263   0.144784   0.0638943  -0.0722278 -0.093211  
H -1.54496   5.66725   1.27577   -0.0111961  -0.0780255  0.0322656 
H -2.71497   2.29345   3.62177   -0.0111232   0.0164031 -0.0246106 
H -1.0058    0.908781  2.48897   -0.00830377  0.192815  -0.00266224
H  2.23994   0.731321 -1.1202     0.069598   -0.243581  -0.0622223 
H  3.91288  -0.595578 -2.24564   -0.131524    0.0121203 -0.033712  
36
Energy=-233.644264728 Properties=species:S:1:pos:R:3:forces:R:3
C -3.70449   2.91396  -0.44785  -0.160839     0.0819342    0.230964  
N -2.76395   2.86268   0.645297  0.0809822   -0.106793    -0.187112  
C -2.99568   3.69167   1.80154   0.101397     0.0290177   -0.0559841 
C -1.64882   2.07999   0.566866  0.0782054   -0.0617512   -0.0772781 
C -1.4949    1.12231  -0.451408  0.234836    -0.175465     0.166622  
C -0.386136  0.312302 -0.515978  0.240544     0.0707071   -0.130031  
C  0.656699  0.417498  0.413306 -0.0654184    0.307379    -0.162858  
C  1.88311  -0.340262  0.377763  0.404951    -0.946012    -0.115017  
C  2.43663  -0.940866 -0.695471 -0.438535     0.322107    -1.49474   
C  3.61872  -1.76506  -0.879076  0.371261    -0.0293772    1.7374    
C  4.51935  -1.80914  -1.95644  -0.746423     0.320964     0.0715511 
C  5.65208  -2.587    -1.90796   0.011796    -0.327177     0.0454928 
C  5.91691  -3.34595  -0.771793 -0.234522     0.170346     0.0353146 
N  7.09677  -4.15276  -0.71692   0.419508    -0.207134     0.076352  
O  7.30161  -4.92241  -1.63617  -0.0601823    0.228962     0.0055285 
O  7.83122  -4.01852   0.245033 -0.288814    -0.0564293   -0.0721127 
C  5.04549  -3.31552   0.31677   0.349778    -0.184943    -0.0178834 
C  3.91439  -2.53955   0.255693  0.295971    -0.168148     0.067517  
C  0.504552  1.38022   1.41791  -0.0102727   -0.0943077    0.170788  
C -0.605117  2.1864    1.50231  -0.0556411    0.00408708  -0.0105013 
H -3.33599   2.31043  -1.27328  -0.226904     0.344438     0.0167714 
H -3.85637   3.93824  -0.800104  0.0748934    0.0247398    0.0751474 
H -4.67129   2.51218  -0.133013 -0.0990918   -0.00110491  -0.00680376
H -2.86821   3.1126    2.72002   0.0324439   -0.000181441 -0.036606  
H -2.30812   4.54797   1.82703  -0.0981252   -0.0325544    0.009896  
H -4.01429   4.06156   1.7867   -0.129271     0.0662971   -0.101292  
H -2.26026   0.98756  -1.19721   0.111854    -0.216891     0.0155672 
H -0.322579 -0.409529 -1.31854   0.0380259   -0.029275     0.0679258 
H  2.34756  -0.458478  1.35075   0.224714     0.167762    -0.0642295 
H  1.96733  -0.821869 -1.66371  -0.404699     0.463156    -0.0945809 
H  4.33168  -1.22364  -2.84328  -0.0813117    0.104873     0.00806589
H  6.34083  -2.61527  -2.74136  -0.0545937   -0.00226626   0.0572564 
H  5.27236  -3.91704   1.18533   0.00368491   0.0299817    0.00399388
H  3.23477  -2.51611   1.09897   0.112822    -0.0658147   -0.149414  
H  1.2897    1.49535   2.15556  -0.0338801    0.0135536   -0.058926  
H -0.652309  2.92243   2.28992   0.000857152 -0.0446794   -0.0267895 
36
Energy=-233.367224737 Properties=species:S:1:pos:R:3:forces:R:3
C  2.11019  -4.8054   -3.15832  -0.0092945    0.106226   -0.194303  
N  2.62779  -3.45854  -3.14149   0.225488     0.0430148  -0.13398   
C  3.76466  -3.1471   -3.97124   0.0597943   -0.310331   -0.0128221 
C  2.07596  -2.51016  -2.33012  -0.130926     0.156402    0.111313  
C  0.852647 -2.72947  -1.67198   0.134385     0.121102   -0.204391  
C  0.279862 -1.76501  -0.877384 -0.212741     0.831277    0.531215  
C  0.897744 -0.526286 -0.66311   1.99956     -0.0516624   0.191126  
C  0.601307  0.618275  0.201797 -1.88275      0.14454     0.698799  
C  1.16671   1.15216   1.30372   0.642067    -0.9077     -1.48211   
C  0.698196  2.24978   2.11752  -0.903714     0.566946    0.242644  
C  0.335657  3.51056   1.61475   0.0578957   -0.408128   -0.134066  
C -0.19443   4.47958   2.43359  -0.0156607    0.117833    0.0994236 
C -0.378741  4.21101   3.7867    0.000187466 -0.119865   -0.0524869 
N -0.936736  5.21452   4.63972  -0.0121064    0.130293    0.00786061
O -1.03515   4.96366   5.82578  -0.0175343    0.021616   -0.0685871 
O -1.27531   6.26646   4.12829   0.0182651   -0.104863    0.0921774 
C -0.03624   2.96543   4.31252   0.0379364    0.229424    0.106922  
C  0.49745   2.00679   3.48704   0.258482    -0.121109   -0.165106  
C  2.12093  -0.317095 -1.31062   0.30541     -0.349936   -0.210666  
C  2.69736  -1.2672   -2.11898  -0.106733    -0.0889172  -0.0495225 
H  1.89002  -5.12508  -2.14308   0.0468115   -0.142303    0.115828  
H  2.82563  -5.50438  -3.6009   -0.00400929   0.269834    0.0753374 
H  1.18534  -4.84647  -3.73987  -0.0855932   -0.121422   -0.0883896 
H  4.66191  -3.63391  -3.57994   0.131512    -0.101264   -0.0613119 
H  3.61465  -3.46872  -5.01081  -0.101071    -0.0122606   0.222097  
H  3.94048  -2.07774  -3.95808  -0.00409654  -0.100433   -0.317157  
H  0.323119 -3.65931  -1.79509  -0.00893282   0.00603968 -0.0181515 
H -0.664122 -1.98678  -0.398948 -0.0065115    0.0583376   0.0759524 
H -0.363581  0.985305 -0.130862 -0.343303     0.588872    0.442007  
H  2.12853   0.780109  1.63289   0.0144047   -0.398153    0.0897171 
H  0.467727  3.73415   0.567333  0.0470858   -0.119667   -0.0507526 
H -0.471463  5.44767   2.03887   0.0157798   -0.049004    0.0738197 
H -0.185919  2.78385   5.36719  -0.0289119   -0.010641   -0.0464362 
H  0.766501  1.03938   3.89358  -0.0363231    0.079342   -0.060978  
H  2.63294   0.627235 -1.16945  -0.0151604   -0.104043    0.00803008
H  3.65163  -1.05088  -2.5738   -0.0696815    0.150604    0.166947  
36
Energy=-233.156730409 Properties=species:S:1:pos:R:3:forces:R:3
C -4.56478    0.748651  0.312312  -0.0676815  -0.173348     0.169527  
N -3.62093   -0.175301  0.893387   0.298007    0.266904     0.358734  
C -4.06377   -1.0758    1.9282    -0.096952    0.0367109   -0.0297299 
C -2.31455   -0.167541  0.498952   0.289712   -0.0122997   -0.110869  
C -1.89477    0.551243 -0.634569  -0.043518   -0.298275     0.117599  
C -0.584871   0.537277 -1.05124    0.999305   -0.125119    -0.0594291 
C  0.40127   -0.172121 -0.353804  -0.4118      0.179049     1.86522   
C  1.85434   -0.241891 -0.494269   1.03426     0.521766    -1.75418   
C  2.87988    0.388065  0.114309  -0.855422    1.18835      1.08847   
C  4.29949    0.485161 -0.18118   -0.0231058  -1.63554     -1.03822   
C  5.267      1.40298   0.260767  -0.872137   -0.0747825    0.219408  
C  6.58231    1.29403  -0.1247     0.0811961  -0.120896    -0.0364222 
C  6.96811    0.255789 -0.967449  -0.0976124   0.000387798  0.0622333 
N  8.33716    0.138795 -1.36501    0.146221   -0.10316     -0.107177  
O  9.18333    0.630491 -0.642815  -0.0981478   0.0549186   -0.0565034 
O  8.57652   -0.45094  -2.40314   -0.0629567   0.0221124    0.154172  
C  6.0314    -0.675508 -1.41526    0.217048    0.040975    -0.246919  
C  4.71951   -0.554226 -1.02865    0.540744   -0.0585442   -0.225811  
C -0.0190343 -0.876259  0.780545  -0.291021    0.0606575    0.17743   
C -1.32774   -0.882331  1.19966   -0.101655    0.00528938  -0.193318  
H -5.02446    0.293717 -0.561254  -0.239964    0.0220197   -0.295582  
H -4.0788     1.68073   0.0100614 -0.0684273  -0.15131      0.186049  
H -5.35377    0.989694  1.0297     0.107264   -0.0662926    0.00230672
H -4.5236    -1.96681   1.49253    0.00570241 -0.140458    -0.0331815 
H -3.23238   -1.38889   2.57429   -0.569043    0.184753    -0.192873  
H -4.81401   -0.584947  2.53714   -0.140824    0.123332     0.211455  
H -2.60213    1.11626  -1.21813    0.0375099  -0.0459988   -0.0505487 
H -0.319352   1.10512  -1.93229    0.100257    0.0118439    0.0130352 
H  2.05107   -0.857526 -1.36529    0.487265   -0.0132419   -0.279811  
H  2.67746    1.00352   0.981557  -0.627606    0.220276     0.135878  
H  4.98602    2.21143   0.918013  -0.128503    0.033899     0.0277996 
H  7.32136    2.00439   0.220165  -0.0426865  -0.0642938   -0.0411772 
H  6.3563    -1.46985  -2.07188    0.0271686   0.00183782   0.0344614 
H  3.98963   -1.27494  -1.37708    0.264239    0.081494     0.0784726 
H  0.713123  -1.43634   1.34984   -0.0525028   0.0770189   -0.0122664 
H -1.58307   -1.42972   2.09378    0.255672   -0.0500371   -0.138244  
36
Energy=-233.778459242 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73002  -0.277614  -1.30409    0.572784  -0.556504   -0.0053978
N  5.74958  -1.33582   -1.19405   -0.120846   0.437542    0.39199  
C  6.06793  -2.71177   -1.52106   -0.0432147  0.713251    0.1988   
C  4.50339  -1.01292   -0.713872  -0.273596  -0.464031   -0.319454 
C  3.80191   0.0950134 -1.19697    0.26002    0.778739   -0.13268  
C  2.55434   0.431337  -0.749254  -0.272797  -0.880969    0.440078 
C  1.88048  -0.420782   0.148019  -0.167768   0.723337   -0.378211 
C  0.522511 -0.172753   0.565893   0.294161   0.00380156  0.0364787
C -0.187505  0.93844    0.299131  -1.17365   -0.251454    0.507839 
C -1.59448   1.16742    0.649693   0.364084   0.207882   -0.03078  
C -2.29835   0.415688   1.62149    0.822845   0.678894   -0.832295 
C -3.59741   0.694154   1.89107   -0.983715   0.0690627   0.0513145
C -4.27454   1.69673    1.17431    0.0715019 -0.184926    0.414047 
N -5.66022   1.94389    1.45666    0.637429  -0.996928    0.564228 
O -6.18971   1.1036     2.16793   -0.405583   0.285535   -0.103138 
O -6.19608   2.92876    1.01719   -0.193547   0.393266   -0.284203 
C -3.60083   2.46121    0.240294   0.23584   -0.0268286  -0.488035 
C -2.26696   2.22477   -0.0145565  0.178977  -1.01896     0.625935 
C  2.56483  -1.54554    0.587143  -0.953616  -0.714527    0.763712 
C  3.81789  -1.85469    0.169304   1.06967   -0.397631    0.419606 
H  7.67038  -0.659958  -0.859925  -0.237713   0.277151   -0.0118621
H  6.411     0.621703  -0.746434   0.1057    -0.544911   -0.427784 
H  6.97641  -0.0407797 -2.34986   -0.235158   0.159608    0.114812 
H  6.94294  -3.08896   -0.97095   -0.179796   0.112926   -0.17622  
H  5.18371  -3.29431   -1.27783    0.177068  -0.207655   -0.0731649
H  6.23237  -2.75411   -2.59913    0.251387  -0.254639   -0.0491427
H  4.23808   0.754669  -1.93346    0.288811  -0.106109   -0.0033646
H  2.03259   1.27394   -1.14203   -0.0197885  0.362251   -0.212981 
H  0.113751 -1.00126    1.12577   -0.323962   0.0999574   0.0484113
H  0.231711  1.75913   -0.24329    0.307673   0.140347   -0.243445 
H -1.79507  -0.338455   2.17587    0.297468  -0.418372    0.200662 
H -4.122     0.102697   2.6338    -0.082888   0.240968   -0.105692 
H -4.15805   3.16298   -0.350694  -0.07583    0.354042    0.0304976
H -1.70447   2.7714    -0.744338  -0.0967661  0.288711   -0.201033 
H  2.07332  -2.23499    1.28878    0.151218   0.39197    -0.267799 
H  4.33679  -2.69468    0.651293  -0.246405   0.305196   -0.461728 
36
Energy=-233.413193703 Properties=species:S:1:pos:R:3:forces:R:3
C  6.59785    1.0993     1.66187  -0.393959   -0.229483    -0.963041  
N  5.63439    0.0997746  2.07426  -0.199607    0.157167     0.344487  
C  5.99604   -0.940294   3.01773   0.381383    0.786441    -0.00495701
C  4.33435    0.170636   1.63527  -0.0795747  -0.388927    -0.116333  
C  4.03171    0.356745   0.283698  0.211216    0.482326    -0.513713  
C  2.74802    0.415464  -0.183949 -0.426333   -0.488484     0.813363  
C  1.67294    0.165508   0.691852  0.277156    0.283958    -0.957791  
C  0.317563   0.0957649  0.202717  0.059384   -0.0719946    0.103376  
C -0.0832019  0.230033  -1.07454  -0.798017   -1.01306      0.389282  
C -1.44442   -0.0134953 -1.57837  -0.252328    0.971997     0.14928   
C -2.35233   -0.995786  -1.1139    1.24324     1.1639      -0.0481428 
C -3.61024   -1.05493   -1.61586  -1.04022     0.000534575 -0.579961  
C -4.01132   -0.176322  -2.63791   0.19701    -0.540021     0.355877  
N -5.33424   -0.306934  -3.18031  -0.146289    0.133157     1.08848   
O -6.20324   -0.508074  -2.34561  -0.0240144  -0.159433    -0.392531  
O -5.51506   -0.180865  -4.36422   0.0739681   0.10132     -0.383208  
C -3.15127    0.807754  -3.08805   0.311855   -0.137953    -0.479484  
C -1.88376    0.914338  -2.55691   0.0640655  -1.21106      0.526789  
C  1.98347   -0.0663284  2.02454  -1.34547    -0.23735      0.518729  
C  3.25715   -0.085554   2.49112   0.729771    0.403884     0.871557  
H  6.24322    1.43008    0.665595  0.543512   -0.00741242   0.384556  
H  7.61633    0.68268    1.55865  -0.520697    0.189315     0.188783  
H  6.59049    2.00313    2.28913   0.144109   -0.364019     0.227864  
H  5.15005   -1.31779    3.6113    0.443155    0.24406     -0.356597  
H  6.43966   -1.74118    2.4328    0.0945441  -0.471986     0.133242  
H  6.76421   -0.50529    3.65941  -0.0548496  -0.307914     0.320419  
H  4.81322    0.492304  -0.450249  0.19332     0.0102534    0.118875  
H  2.54115    0.545079  -1.22167   0.118598    0.14042     -0.380159  
H -0.375326  -0.084396   1.01168  -0.428477   -0.101361    -0.215899  
H  0.609639   0.423021  -1.86588   0.325388    0.264879    -0.134567  
H -2.06376   -1.65951   -0.33573   0.307631   -0.395877     0.340107  
H -4.28924   -1.81893   -1.25266  -0.0608772   0.190285    -0.151264  
H -3.45039    1.41158   -3.92361  -0.165176    0.332955    -0.0422728 
H -1.17033    1.64261   -2.88618  -0.0610118   0.29641     -0.185998  
H  1.17208   -0.264528   2.7398    0.271438    0.145303    -0.378642  
H  3.41488   -0.157457   3.57606   0.00615204 -0.172224    -0.5905    
36
Energy=-232.915232865 Properties=species:S:1:pos:R:3:forces:R:3
C  1.1559     1.83823   -5.48432   0.661848   0.542795  -0.636098  
N  1.92573    2.23183   -4.32407  -0.568662  -0.0919425 -0.761893  
C  2.81642    3.37545   -4.34833  -0.519112  -0.317234   0.232684  
C  1.74116    1.51943   -3.16379   0.591013   0.0488701  0.458322  
C  1.76261    0.12212   -3.15649  -0.407437  -0.223252  -0.534639  
C  1.59756   -0.612646  -2.01505   0.320597   0.421733   1.68905   
C  1.5174     0.0402106 -0.769003  0.43405    0.824545   0.313491  
C  1.62569   -0.479082   0.60541  -1.16269   -1.40894   -0.114772  
C  0.710716  -0.295238   1.57446   0.75935    0.120692  -0.131136  
C  0.541353  -0.992518   2.86041   0.377731  -0.862293   0.439104  
C  1.32394   -0.77215    4.01969  -0.823758   0.136305  -1.50677   
C  1.14614   -1.54321    5.12044  -0.131378  -0.756753   0.768664  
C  0.220352  -2.60157    5.10675   1.15632    1.02579    0.558454  
N  0.112093  -3.39693    6.29791  -1.0885    -0.527742  -1.0193    
O -0.918067  -4.05245    6.33537   0.124067  -0.204083   0.577163  
O  0.983933  -3.41308    7.1285    0.212552   0.257228   0.0633714 
C -0.5734    -2.81858    3.99608  -0.011155  -0.225865  -0.181703  
C -0.440687  -2.01551    2.88365   1.09849    0.852068   0.223317  
C  1.54502    1.42779   -0.778947 -0.228256   0.524663   0.898376  
C  1.6704     2.1535    -1.91823  -0.53124    1.03398   -0.79828   
H  1.39776    2.56148   -6.28816  -0.327592  -0.311456   0.321652  
H  0.0679951  1.86834   -5.29174   0.451572  -0.159519  -0.0322918 
H  1.47319    0.857521  -5.869    -0.317399   0.0747431  0.14954   
H  2.69863    3.99176   -5.25211  -0.0150235 -0.380437   0.394216  
H  2.57661    3.95181   -3.45914   0.290621   0.511607  -0.112297  
H  3.8366     2.99813   -4.25928   0.220423   0.244902  -0.151522  
H  1.88355   -0.439517  -4.07178  -0.0747782  0.181233  -0.129438  
H  1.63078   -1.67805   -2.0316   -0.0414478 -0.506227  -0.108478  
H  2.40798   -1.22032    0.680003 -0.0306898 -0.2594     0.432799  
H -0.050688   0.451597   1.49709  -0.450031   0.341529  -0.63344   
H  2.02044    0.0300851  4.04519   0.452264   0.39307   -0.153486  
H  1.76002   -1.36387    5.99659  -0.206504  -0.160464   0.00264281
H -1.2124    -3.68092    3.97922  -0.331063  -0.0582694  0.0697655 
H -1.01332   -2.1552     1.98903  -0.226138  -0.216301  -0.0897673 
H  1.48385    1.97433    0.173299  0.0325457 -0.343633  -0.417757  
H  1.56504    3.24538   -1.85619   0.309408  -0.521951  -0.0795397 
36
Energy=-232.956106131 Properties=species:S:1:pos:R:3:forces:R:3
C -3.72929    1.49972    2.89546   0.833453    0.607722  -0.322714  
N -2.67231    0.51264    2.9695   -0.118333    0.264645   0.374793  
C -2.72852   -0.562718   3.94108  -0.717894    0.177734  -0.691795  
C -1.61875    0.558262   2.08874   0.417939   -0.0962229  0.217238  
C -0.92576    1.74688    1.84393  -0.363       0.59448   -0.274552  
C  0.135903   1.81881    0.985034  0.920272   -1.10928   -0.451633  
C  0.643578   0.641288   0.401092  1.20219    -1.27274    0.493709  
C  1.97936    0.426006  -0.205276 -0.987087    1.50375   -0.590412  
C  2.45931   -0.628705  -0.888841  0.394387    0.382023   0.184599  
C  3.6342    -0.664393  -1.77001   0.315786    0.107421  -0.0803771 
C  4.883     -0.0805131 -1.4467   -1.53614    -0.595628  -0.0933499 
C  5.90444   -0.1158    -2.33733   0.8361      0.0837776 -1.09035   
C  5.72082   -0.68615   -3.60949   0.106494   -0.244213   1.0044    
N  6.82237   -0.690541  -4.5304    0.00548309  1.10487   -0.277322  
O  7.08765    0.411182  -4.98666   0.190424   -0.403801   0.0395974 
O  7.40273   -1.714     -4.78723  -0.112602   -0.23175    0.00459246
C  4.51928   -1.28572   -3.93739  -0.121712    0.122425  -0.127633  
C  3.48354   -1.30177   -3.02798   0.282734    0.786952   1.189     
C -0.0204678 -0.543512   0.686617  0.116062   -1.00191   -0.413044  
C -1.09733   -0.604068   1.50944  -1.28534    -0.537061   0.0617545 
H -3.35164    2.25996    2.1833   -0.400595   -0.14168    0.453959  
H -3.90993    1.98366    3.87255  -0.0740031  -0.267186  -0.389177  
H -4.66195    1.12143    2.45107   0.144939   -0.223433   0.384384  
H -1.84923   -0.63045    4.59894  -0.198333    0.166358  -0.364929  
H -3.62659   -0.372927   4.52227   0.0552417  -0.217972   0.276659  
H -2.86556   -1.48321    3.371     0.0619473  -0.387615   0.455588  
H -1.22597    2.67465    2.3097   -0.205357   -0.0504749  0.0934336 
H  0.657868   2.73426    0.823834  0.171302    0.501027  -0.0351711 
H  2.45396    1.39616   -0.228223  0.740212   -0.0343432 -0.358255  
H  1.99011   -1.58871   -0.847369 -0.560591   -0.236055  -0.107135  
H  5.03661    0.345558  -0.485341 -0.0576448   0.286568   0.507634  
H  6.85151    0.343085  -2.07438  -0.0348763  -0.147109  -0.168239  
H  4.37641   -1.64012   -4.9405   -0.0176135  -0.343311  -0.142507  
H  2.52522   -1.73146   -3.2396   -0.123449   -0.167407  -0.276045  
H  0.34449   -1.48413    0.249262 -0.226564    0.548273   0.260027  
H -1.6388    -1.55653    1.59176   0.346175    0.471174   0.253274  
36
Energy=-233.2842551 Properties=species:S:1:pos:R:3:forces:R:3
C -4.63796    1.01864     0.427826    0.635813   0.107442   0.891856 
N -3.70048   -0.00209334  0.00749067 -0.582445  -0.0953252 -0.120578 
C -4.18445   -1.24071    -0.569796    0.132671   0.644987   0.123593 
C -2.34871    0.236193    0.0686962   0.115617  -0.295561   0.119788 
C -1.75182    0.750029    1.22311    -0.198636   0.70726    0.276776 
C -0.407589   0.982434    1.31815     0.817281  -0.455441  -0.828342 
C  0.445753   0.588744    0.268338    0.710025  -1.95538    0.234489 
C  1.90263    0.379313    0.43562    -0.65286    1.71656    0.0790186
C  2.79532   -0.467082   -0.10912     0.157686   0.435779   0.265317 
C  4.25714   -0.334065   -0.0792191  -0.0622357 -0.151136   0.166893 
C  4.96806    0.307057    0.964088   -0.861313  -0.651187  -0.913922 
C  6.31907    0.405209    0.910061    1.00493    0.188805  -0.125532 
C  7.02462   -0.0820119  -0.204493   -0.0950998  0.181668   0.425466 
N  8.45057    0.0775721  -0.251521   -0.57953    0.111899   1.11092  
O  8.95282    0.45926     0.794613    0.387186   0.0215773 -0.344776 
O  9.05046   -0.187019   -1.26166     0.18307   -0.0855281 -0.444938 
C  6.35477   -0.735242   -1.22199    -0.32247    0.186408  -0.418731 
C  4.98598   -0.886813   -1.16306    -0.389729   0.644372   1.01575  
C -0.149206   0.0345611  -0.856445    0.819389  -0.485019  -0.857551 
C -1.48783   -0.158749   -0.961541   -1.09968    0.255661  -0.913366 
H -4.15102    1.49765     1.30028    -0.623113  -0.0214574 -0.229416 
H -5.60782    0.595725    0.747258    0.527849   0.164107  -0.322368 
H -4.76938    1.82309    -0.311109   -0.188658  -0.382678  -0.120223 
H -4.38115   -1.16328    -1.64954    -0.0835515 -0.112019   0.194371 
H -3.42396   -1.99123    -0.373019   -0.0326584 -0.202975  -0.20118  
H -5.0908    -1.50536    -0.0224714  -0.0594528 -0.115833  -0.262272 
H -2.3437     1.0143      2.08778    -0.172425  -0.0209803 -0.0662894
H  0.0275514  1.36276     2.21396     0.103269   0.180451   0.461175 
H  2.20008    1.25236     0.998018    1.00894   -0.061539   0.319329 
H  2.49011   -1.33669    -0.651437   -0.459528  -0.1834    -0.386787 
H  4.4469     0.671328    1.81559    -0.37511    0.239962   0.365099 
H  6.84559    0.906134    1.71536     0.107956  -0.154189  -0.195504 
H  6.90326   -1.02444    -2.09822     0.16804   -0.300227  -0.105818 
H  4.41591   -1.36317    -1.93499     0.102648  -0.189142  -0.29032  
H  0.482813  -0.284597   -1.69782    -0.202437   0.199675   0.468077 
H -1.89324   -0.491658   -1.92693     0.0585655 -0.0675944  0.630001 
36
Energy=-232.496900226 Properties=species:S:1:pos:R:3:forces:R:3
C  7.03079   0.0951328  0.482206   -0.142696    1.01816    0.728744 
N  6.03672   0.565494  -0.459795    0.816651   -0.532556   0.17637  
C  6.42752   1.37019   -1.60071    -0.258927   -0.59282    0.19029  
C  4.73071   0.167883  -0.304685   -0.440214    0.405839  -0.331821 
C  4.0793    0.273203   0.927204    0.624171   -0.256015   0.62332  
C  2.77605  -0.0997972  1.10727    -0.470154   -0.0151429 -1.20063  
C  2.00382  -0.499404  -0.00145145  0.656441    1.92137    1.18815  
C  0.55711  -0.584298   0.172255   -1.17682    -0.643879  -0.294127 
C -0.420481  0.320258   0.362328    0.809539   -0.0271217 -1.47906  
C -1.88775   0.157489   0.250907   -0.40455    -1.67408    1.12335  
C -2.77769   0.454631  -0.809586    1.91471    -0.216337   1.09469  
C -4.09566   0.157201  -0.698774   -1.34178    -0.166337   0.518328 
C -4.60237  -0.401836   0.487874    0.690774   -0.220179  -0.880746 
N -6.0068   -0.688832   0.570195   -0.519015    1.01299    0.200802 
O -6.70062   0.30032    0.75056    -0.00576554 -0.457105  -0.114796 
O -6.41109  -1.81748    0.456352    0.168614   -0.145786   0.0461457
C -3.74858  -0.725107   1.52578    -0.219386    0.182141   0.25526  
C -2.39789  -0.473745   1.41399    -0.180414    0.792174  -1.17314  
C  2.64456  -0.555819  -1.23129    -1.58236    -0.53419   -0.659335 
C  3.94865  -0.221321  -1.39802     1.2375     -0.415092  -0.342656 
H  7.11726   0.904208   1.23431     0.568201   -0.272176   0.0982747
H  8.02169  -0.0730543  0.0224853  -0.629978   -0.0315149  0.0855864
H  6.68754  -0.787856   1.04162     0.118573    0.127483  -0.54045  
H  7.50506   1.59139   -1.62331    -0.537606   -0.169409   0.182307 
H  6.1377    0.793235  -2.47449     0.296475    0.273014  -0.588758 
H  5.83767   2.288     -1.57283     0.195949    0.184427  -0.141431 
H  4.59811   0.632127   1.8046      0.298013   -0.0243187 -0.0867126
H  2.29572   0.0018944  2.05353    -0.120279    0.0349805  0.449038 
H  0.357739 -1.64168    0.0764781  -1.07759    -0.249686  -0.188569 
H -0.210755  1.36321    0.470746    0.669367    0.547412  -0.0267853
H -2.40527   0.868922  -1.71458     0.295215    0.311384  -0.440687 
H -4.76316   0.398833  -1.51896    -0.00771351 -0.128383   0.168073 
H -4.16885  -1.07356    2.45       -0.0338418  -0.35098    0.166229 
H -1.69676  -0.682573   2.19666    -0.0673937  -0.178541   0.271488 
H  2.07626  -0.864057  -2.12081     0.110703    0.138089   0.448622 
H  4.41401  -0.405054  -2.3762     -0.254403    0.352173   0.474643 
36
Energy=-232.727631241 Properties=species:S:1:pos:R:3:forces:R:3
C -3.48482   -2.85764  -2.16713    0.653576  -0.907432   -0.477372 
N -2.49265   -1.89005  -2.5869    -0.485811   0.514792    0.263132 
C -2.56591   -1.27023  -3.89533   -0.0968719 -0.301853    0.659579 
C -1.53583   -1.48286  -1.68884    0.417295   0.15404    -0.23583  
C -0.789471  -2.40632  -0.951862  -0.500838  -0.562909    0.412958 
C  0.179527  -2.0308   -0.0630317  0.605144   1.29738     0.0684615
C  0.538875  -0.672825  0.046839   1.35992    0.641742   -1.32363  
C  1.82306   -0.188899  0.607395  -0.790421  -0.296778    1.3767   
C  2.54544    0.931969  0.428912  -0.197902  -0.473368   -0.545107 
C  3.64965    1.52177   1.21048    0.188072  -0.491613    1.39301  
C  5.03254    1.44368   0.916448  -1.99747    0.0374843  -0.170775 
C  5.9455     1.93124   1.792      0.75046    0.547744    1.10329  
C  5.5337     2.47283   3.02265   -0.015485   0.193037   -1.24599  
N  6.53591    2.96621   3.92484    0.324352  -0.94846     0.726987 
O  6.98553    2.10925   4.67036    0.0487338  0.462693   -0.114759 
O  6.87207    4.12239   3.90233   -0.147408   0.0799495  -0.145692 
C  4.18829    2.58388   3.31968    0.0862184 -0.0679592   0.217065 
C  3.24268    2.13677   2.42193    0.718743  -0.816786   -1.03329  
C -0.174268   0.234593 -0.72404    0.360123   1.15934     0.04309  
C -1.16128   -0.139159 -1.57636   -1.33608    0.338717   -0.281557 
H -3.0722    -3.8398   -2.47184   -0.598201  -0.128356    0.0116264
H -4.46617   -2.71516  -2.65516    0.551916   0.150058    0.298696 
H -3.57932   -2.90784  -1.07215   -0.0872425  0.392398   -0.408371 
H -3.4502    -0.626422 -4.01391    0.153235  -0.15503    -0.0662685
H -1.65383   -0.691557 -4.01193   -0.0979288  0.104532   -0.196123 
H -2.56645   -2.07883  -4.6283    -0.181432   0.128377   -0.227326 
H -0.973016  -3.46788  -1.03685   -0.254083   0.00967331 -0.118938 
H  0.745535  -2.75375   0.478672   0.205925  -0.419597    0.217642 
H  2.00112   -0.868687  1.42786    0.978047   0.143073    0.414954 
H  2.37065    1.59052  -0.395249  -0.57805    0.11965    -0.69035  
H  5.35553    1.04468  -0.0140453  0.0893573 -0.386004   -0.476917 
H  7.00078    1.856     1.55243   -0.10099    0.110721    0.141743 
H  3.90207    2.92397   4.29674   -0.150114   0.322677    0.12694  
H  2.18919    2.17727   2.61246   -0.167966   0.094014    0.255608 
H  0.0755543  1.3039   -0.66575   -0.0527277 -0.543151    0.0545484
H -1.75748    0.645933 -2.06147    0.345895  -0.502798   -0.0277367
36
Energy=-232.794831105 Properties=species:S:1:pos:R:3:forces:R:3
C  0.245994  -5.7914   -0.212023  0.341867   -0.410233  -1.18415  
N -0.215794  -4.57798  -0.85235   0.0303031  -0.0426207  0.717835 
C -1.26447   -4.60358  -1.85292   0.406732   -0.0624595  0.617259 
C  0.294078  -3.378    -0.418895 -0.0962136   0.418746  -0.401914 
C  1.67033   -3.18036  -0.277969  0.380363   -0.543927   0.474017 
C  2.20686   -1.99265   0.136122 -0.727983    1.08363    0.0557782
C  1.36976   -0.874662  0.32232  -0.00592041  0.782102  -2.05797  
C  1.8806     0.514592  0.328892  0.289533   -0.287182   1.36019  
C  1.44481    1.683    -0.176023 -1.35637    -0.41953    0.911551 
C  1.73126    3.07064   0.25557   2.16542    -0.230179   0.0991119
C  0.950634   4.00479   0.97871   0.516026   -1.75623   -0.892733 
C  1.46257    5.21782   1.30161   0.495417    1.02019   -0.0130682
C  2.75354    5.58149   0.879055 -0.39928    -0.151637   0.277486 
N  3.2533     6.8877    1.20309  -1.10623    -0.18609    0.42989  
O  2.44293    7.61841   1.75236   0.454079    0.271017  -0.108941 
O  4.39561    7.17279   0.949928  0.361196    0.0583053 -0.16611  
C  3.54365    4.67643   0.195457  0.116799   -0.0333077 -0.476416 
C  3.0584     3.42088  -0.101476 -1.07196     0.503786   0.445414 
C  0.0080444 -1.06565   0.133915 -0.619937    1.19237    0.0442949
C -0.523581  -2.25646  -0.239836 -0.940262   -0.873193   0.477    
H  0.562414  -6.46205  -1.03534  -0.172197   -0.218976   0.386085 
H -0.540181  -6.29634   0.378307  0.271469    0.314963  -0.139334 
H  1.15268   -5.61538   0.385781 -0.652903    0.100657  -0.0190753
H -2.14477   -5.18069  -1.53271   0.249077    0.11416   -0.103061 
H -1.5335    -3.56715  -2.03674  -0.204566   -0.139145  -0.17672  
H -0.829275  -5.0214   -2.76238  -0.256578   -0.197497  -0.171292 
H  2.37178   -3.98057  -0.466258 -0.148557   -0.191203  -0.0298345
H  3.26109   -1.86085   0.223767  0.500908   -0.0409147  0.010044 
H  2.67991    0.45844   1.05341   0.516535    0.983585   0.170172 
H  0.662761   1.7263   -0.904039 -0.664682   -0.548954  -0.352144 
H -0.0229232  3.73828   1.31114  -0.581198   -0.216802   0.067769 
H  0.846856   5.92283   1.8498    0.256422   -0.0163738 -0.0437451
H  4.49136    5.00477  -0.186998  0.353332    0.0195307  0.12649  
H  3.6195     2.69076  -0.649082  0.317516    0.0179512 -0.0706795
H -0.678544  -0.217637  0.270642  0.433261   -0.301417  -0.04443  
H -1.61741   -2.35897  -0.252987  0.548588   -0.0131249 -0.218776 
36
Energy=-232.94318806 Properties=species:S:1:pos:R:3:forces:R:3
C  2.34749   5.79796   0.378133  -0.200886  -0.655915  -0.691284 
N  2.49121   4.6047    1.18557   -0.20974    0.486894   0.145422 
C  2.94127   4.69981   2.56045   -0.180783   0.280993  -0.576985 
C  2.1373    3.37842   0.676819   0.280848  -0.313584   0.17922  
C  2.56057   2.96625  -0.589649  -0.159112   0.500326  -0.585656 
C  2.23706   1.7459   -1.11507   -0.408195  -1.31766    0.747921 
C  1.54992   0.804127 -0.323748   0.434946  -1.17035    1.2103   
C  1.45156  -0.662052 -0.519064  -0.467093   0.912012  -1.46005  
C  0.661647 -1.55975   0.0975412  0.542031  -0.0310975 -0.213868 
C  0.322685 -2.92345  -0.334142   0.0382364 -0.446454  -0.427516 
C  1.27747  -3.92791  -0.624644  -0.900015   1.43252    0.464035 
C  0.876563 -5.13932  -1.08241   -0.61297   -1.13506   -0.62344  
C -0.485223 -5.3951   -1.32224    0.7925     0.179022   0.84723  
N -0.86565  -6.68709  -1.81994    0.167533   0.0691842 -1.16923  
O -0.71087  -6.81288  -3.02517   -0.102256  -0.246627   0.389525 
O -1.28444  -7.53523  -1.07461   -0.0631737  0.090554   0.192284 
C -1.43727  -4.43936  -1.02081   -0.0587778  0.0429662 -0.213312 
C -1.05346  -3.21792  -0.510118   1.4958     0.205442   0.0225404
C  1.17424   1.20322   0.951328  -0.618755  -0.489719   0.722874 
C  1.46419   2.42929   1.45434   -0.592429   1.09482    0.702468 
H  1.78057   5.46981  -0.515545   0.382128   0.354603   0.21982  
H  3.32982   6.18804   0.0550247 -0.369333   0.0862714  0.194069 
H  1.73174   6.58263   0.842433   0.401812  -0.22781    0.214311 
H  2.13475   4.54424   3.29246    0.233809   0.148194  -0.107023 
H  3.71906   3.95145   2.68439    0.0630236 -0.124627   0.361365 
H  3.38529   5.69089   2.66851   -0.112826  -0.105201   0.259877 
H  3.14466   3.61846  -1.22313   -0.0414779  0.23975    0.123043 
H  2.58241   1.44766  -2.07853    0.186244  -0.0392005 -0.494352 
H  1.95737  -0.877266 -1.44902   -0.048833  -0.786819  -0.186995 
H  0.177366 -1.34161   1.02564   -0.399049   0.476886   0.247143 
H  2.30855  -3.74954  -0.439157   0.539783   0.246199   0.0255566
H  1.6232   -5.89373  -1.30614   -0.21342   -0.0319564  0.0317333
H -2.45958  -4.62706  -1.28894   -0.302354  -0.0720902  0.203444 
H -1.74765  -2.43443  -0.282043  -0.337673   0.0214139 -0.0155247
H  0.635332  0.497118  1.59957    0.322289   0.421574  -0.367073 
H  1.03113   2.71185   2.42376    0.518167  -0.095452  -0.371877 
36
Energy=-232.91612166 Properties=species:S:1:pos:R:3:forces:R:3
C  6.59229    2.19385   0.179175  -0.0319127 -0.041638   1.23849  
N  5.25708    2.75197   0.22736   -0.080037  -0.0591945 -1.02687  
C  5.02163    4.16294   0.46431    0.733203  -0.472884  -0.206973 
C  4.18718    1.93984  -0.0617587 -0.565704   0.114962   0.236195 
C  4.03641    0.690684  0.546405   0.775669  -0.402982   0.0418556
C  2.97439   -0.131726  0.289973  -0.847953   0.827572  -0.37559  
C  1.91915    0.323003 -0.525494   0.654403  -0.306658   1.94693  
C  0.704648  -0.472838 -0.567941  -1.06493   -0.355044  -0.654173 
C -0.0589344 -1.01485   0.39808    0.586938  -0.337423   0.309156 
C -1.32183   -1.78286   0.366381  -0.549547   0.448091  -1.64821  
C -1.5558    -3.10039   0.829308   0.806576   1.73005   -0.121513 
C -2.75043   -3.70086   0.605484  -1.01735   -0.294324  -0.188356 
C -3.75111   -3.04323  -0.13178    0.523038  -0.815237   1.28846  
N -4.98668   -3.74311  -0.34729    0.160903   0.831496  -1.23129  
O -5.53074   -3.42834  -1.39479   -0.455217  -0.262542   0.160187 
O -5.39581   -4.55995   0.437343   0.194964  -0.0968594  0.241532 
C -3.55523   -1.7471   -0.570395  -0.0372599  0.0554443 -0.385543 
C -2.36475   -1.10208  -0.312066   0.592929  -1.11772    0.356291 
C  2.05302    1.58463  -1.08818   -1.50885   -0.245498  -0.827876 
C  3.12705    2.38172  -0.861338   0.957486   0.602766  -0.53047  
H  6.86236    2.0021    1.23655    0.540038   0.0496821 -0.244848 
H  7.33685    2.88198  -0.260862  -0.488439  -0.312627   0.0542218
H  6.61097    1.20859  -0.310068  -0.145543   0.568953  -0.140094 
H  4.26577    4.60296  -0.203206   0.396122  -0.179704   0.28048  
H  4.71337    4.25301   1.5022    -0.216717   0.384618   0.205613 
H  5.9892     4.65231   0.340248  -0.217827   0.305558  -0.0447825
H  4.78029    0.309363  1.23128    0.24991    0.184981  -0.0621581
H  2.8735    -1.0752    0.775928   0.0565596 -0.4142     0.187311 
H  0.470319  -0.574775 -1.61755   -0.869888  -0.377921  -0.184893 
H  0.190279  -0.920509  1.43369    0.827019   0.347428   0.538847 
H -0.810612  -3.60422   1.39518    0.563631  -0.270043   0.168492 
H -2.90849   -4.7132    0.961612  -0.169347   0.157477  -0.0856428
H -4.29942   -1.29751  -1.19992   -0.307312   0.208556   0.0646161
H -2.15246   -0.107634 -0.649402  -0.193033   0.195327  -0.145834 
H  1.2512     1.97504  -1.73152    0.257508  -0.269808   0.286354 
H  3.21561    3.31452  -1.43509   -0.110033  -0.380657   0.500091 
36
Energy=-234.108227421 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78523    1.0151    0.130066    0.369326  -0.105764   -0.258647  
N  6.08068   -0.243066  0.206678    0.156826   0.00030133  0.127902  
C  6.84189   -1.47502   0.229189    0.0856023  0.0251577  -0.478349  
C  4.71656   -0.258155  0.157679    0.146176   0.222247    0.182438  
C  3.95756    0.882005  0.504367    0.0909248 -0.491644   -0.254195  
C  2.59248    0.864718  0.403106   -0.239839  -0.0762879  -0.125029  
C  1.90134   -0.293614  0.0149672   0.0608484 -0.145562   -0.250654  
C  0.470701  -0.367187 -0.115859    0.0247687  0.731708    0.466455  
C -0.4174     0.624238  0.146211    0.0763902 -0.0836686  -0.016443  
C -1.84969    0.50595   0.026011   -0.25845    0.298324    0.00852595
C -2.50168   -0.711682 -0.229787    0.0381038 -0.0688143   0.247943  
C -3.8749    -0.779744 -0.336716    0.427752  -0.309272   -0.149518  
C -4.62995    0.372241 -0.237567   -0.0774603  0.961321   -0.0243328 
N -6.03943    0.346591 -0.455357    0.0640577 -0.443152   -0.205374  
O -6.5527    -0.733484 -0.689101   -0.0230073 -0.0959058   0.0757655 
O -6.65013    1.3932   -0.441982   -0.102313   0.328365    0.118847  
C -4.01823    1.61358   0.00342169  0.251964  -0.10284     0.199911  
C -2.64867    1.67134   0.164936   -0.0249705 -0.36057    -0.163613  
C  2.67098   -1.43196  -0.299397   -0.351051   0.143088    0.149518  
C  4.03762   -1.41418  -0.237303   -0.121262  -0.0274356   0.0239745 
H  7.73139    0.87092  -0.409907   -0.125507  -0.0589176   0.234449  
H  7.00131    1.4595    1.10989    -0.0157511 -0.155923   -0.0277784 
H  6.20851    1.73211  -0.455198   -0.0637471 -0.0234732   0.0484671 
H  6.26398   -2.27014   0.700913   -0.0181599  0.0813641  -0.114482  
H  7.159     -1.79965  -0.790599   -0.271071   0.158558    0.461128  
H  7.74415   -1.36585   0.821636    0.156642   0.291142    0.0994028 
H  4.43879    1.76786   0.859805    0.18926    0.243342    0.0421205 
H  2.04125    1.77308   0.602171    0.0292507 -0.0951168   0.126455  
H  0.106435  -1.32718  -0.409503   -0.167597  -0.369782   -0.203918  
H -0.0797997  1.6112    0.461453    0.0298587 -0.293868   -0.124792  
H -1.92204   -1.62781  -0.282657   -0.162271   0.199905   -0.0817676 
H -4.3593    -1.72017  -0.54014    -0.100641  -0.0525183   0.0344004 
H -4.6368     2.50349   0.0851584   0.1396    -0.231184   -0.0429911 
H -2.16008    2.61799   0.371704   -0.121742  -0.150858   -0.0475179 
H  2.18236   -2.35216  -0.594051   -0.0814664  0.116548   -0.0240554 
H  4.5884    -2.29426  -0.518479   -0.011044  -0.0588136  -0.0542479 
36
Energy=-233.039054075 Properties=species:S:1:pos:R:3:forces:R:3
C  1.56854   -5.72786   0.498776   -0.220752  -0.128253  -0.154878 
N  1.24834   -4.65089   1.406       0.510477  -0.715765   0.0209715
C  0.908694  -4.98789   2.77305    -0.135536  -0.470259  -0.0286012
C  1.175     -3.36667   0.949016    0.257624  -0.0156313 -0.215632 
C  1.84213   -2.96896  -0.231237   -0.576408   0.0536872  0.685607 
C  1.71836   -1.68926  -0.701391   -0.254955   1.20626   -0.0170397
C  0.982732  -0.719843 -0.00200516 -0.334355  -0.542889   1.38271  
C  0.748601   0.698095 -0.240129    1.81805    1.36874   -1.53923  
C  1.70485    1.65891  -0.292454    0.490717  -1.1012     0.373381 
C  1.65994    3.0417   -0.733974   -1.67114    0.809641  -0.663826 
C  1.99084    4.16077   0.0478975   0.426491  -0.820122  -0.143773 
C  1.76956    5.44333  -0.408056    0.0220961  0.024195   0.0182773
C  1.16985    5.64236  -1.63595    -0.315049  -0.92771   -0.162048 
N  0.827994   6.96128  -2.05894    -0.601803   0.854116  -0.618456 
O -0.309852   7.34608  -1.85431     0.359574  -0.315168   0.139539 
O  1.66129    7.61012  -2.6532      0.195789  -0.112896   0.171848 
C  0.809311   4.55177  -2.44455     0.297296   0.40075    0.0554065
C  1.08179    3.27021  -2.01043     0.0631223  0.129003   0.587455 
C  0.347089  -1.12436   1.18935     0.157248  -0.0349826 -0.356076 
C  0.433759  -2.41027   1.64848     0.0640439 -0.167134   0.0356173
H  0.670949  -6.33399   0.312993    0.0713428 -0.120353   0.137977 
H  2.37189   -6.38529   0.854638   -0.130269   0.219832   0.116711 
H  1.86138   -5.31592  -0.467551   -0.020734  -0.265558   0.211887 
H -0.120749  -4.69856   2.98581    -0.22461   -0.321238   0.0561643
H  1.04531   -6.0723    2.99959    -0.134161   0.811391  -0.510664 
H  1.52756   -4.43754   3.47383     0.314544   0.176853   0.100073 
H  2.45973   -3.65888  -0.765327    0.161053  -0.037732  -0.220727 
H  2.17731   -1.43181  -1.64568     0.115459   0.129507   0.0569087
H -0.253921   0.947129 -0.51111    -0.540315   0.273881   0.0256767
H  2.73454    1.44186  -0.00947553 -0.144061  -0.578842   0.177956 
H  2.48732    4.01821   1.0025     -0.233374  -0.0377623 -0.0757573
H  2.02246    6.29102   0.206672    0.0594264  0.0595587  0.0484202
H  0.346145   4.73683  -3.41019     0.0868543 -0.0745957  0.221523 
H  0.829024   2.41578  -2.62986     0.0159131  0.188298   0.137685 
H -0.223301  -0.409578  1.76907     0.0370877  0.0362766 -0.139976 
H -0.0946794 -2.68579   2.54391     0.0133069  0.0461051  0.0848918
36
Energy=-232.870094448 Properties=species:S:1:pos:R:3:forces:R:3
C  1.30845    5.6268   -1.74424   0.0910711  0.821688   0.303449 
N  1.79692    4.83713  -0.638071 -0.501732   0.13109   -0.0240532
C  2.70097    5.43459   0.322964 -0.0702458 -0.0291884  0.104667 
C  1.4732     3.51237  -0.577538 -0.218855   0.114381  -0.0840692
C  0.331813   3.00536  -1.23815   0.673702  -0.223283   0.466941 
C  0.0489108  1.66633  -1.20707   0.0604329 -1.38954   -0.0205018
C  0.839321   0.767454 -0.474043  2.61943   -0.8775     1.58155  
C  0.978315  -0.711109 -0.321061 -2.14054    0.256718  -0.715213 
C  1.30552   -1.54451   0.698106 -0.123643   0.92527    1.39144  
C  0.979291  -2.9498    0.892916  0.312513  -0.361255  -2.18624  
C  0.899698  -3.70212   2.07648  -0.0713633  0.892385  -0.0352635
C  0.667314  -5.06113   2.0466    0.0153514  0.307883   0.170775 
C  0.554639  -5.71266   0.834244  0.34608    0.0260804 -0.597617 
N  0.451304  -7.13506   0.791543 -0.370277  -0.101569  -0.568994 
O  0.851068  -7.69311  -0.215137  0.105005   0.0486169  0.0198824
O -0.0832157 -7.71176   1.71362   0.0655315  0.0244055  0.448441 
C  0.642246  -5.00183  -0.374163 -0.141273   0.135874   0.0332909
C  0.819841  -3.63345  -0.341184 -0.131317  -0.761924   0.341251 
C  1.95792    1.293     0.203853 -0.153068   0.838624   0.216152 
C  2.27077    2.62378   0.148862  0.0342667  0.0686395  0.157036 
H  1.14193    6.65424  -1.39179  -0.170355  -0.157968  -0.0884964
H  0.377887   5.24951  -2.18689   0.469769   0.216894   0.307063 
H  2.06234    5.69417  -2.52932   0.124324  -0.118134  -0.219535 
H  2.85961    6.48892   0.095    -0.2635    -0.0636057  0.0278189
H  2.34537    5.33049   1.37587  -0.021613   0.0599507 -0.73295  
H  3.67733    4.96453   0.270505  0.330196  -0.109534  -0.0182503
H -0.330113   3.66198  -1.761    -0.211507  -0.0298337 -0.134143 
H -0.787213   1.29445  -1.78258  -0.124543  -0.0545038  0.0993087
H  0.531529  -1.11745  -1.20184  -0.472136  -0.87335   -0.419238 
H  1.77532   -1.16455   1.60495  -0.225619   0.48268   -0.0535796
H  0.959394  -3.19776   3.03571   0.153428  -0.0353169 -0.144783 
H  0.616018  -5.62508   2.96298  -0.0510246 -0.0616058  0.0514078
H  0.541888  -5.53805  -1.31419   0.0637161  0.0830888  0.237617 
H  0.86979   -3.06432  -1.26381   0.0308171 -0.317507   0.218743 
H  2.59181    0.640418  0.790931 -0.0766342  0.105657  -0.192298 
H  3.15261    2.97803   0.652667  0.043608   0.0256959  0.058379 
36
Energy=-232.769147989 Properties=species:S:1:pos:R:3:forces:R:3
C  6.9615    -1.02551    0.0965935  0.469924     0.141464     0.330087 
N  6.04316   -0.0465125  0.629095   0.350837     0.291818    -0.258416 
C  6.53923    0.981978   1.52014   -0.230622     0.193556    -0.0108161
C  4.71076   -0.160013   0.354762  -0.0481071   -0.0873386   -0.323731 
C  4.25267   -0.877047  -0.773181   0.0915401    0.400061     0.799246 
C  2.91155   -1.02179   -1.00647   -1.55523     -0.0994379    0.1987   
C  1.95427   -0.417074  -0.177012  -0.127324     1.58376      2.05383  
C  0.476401  -0.391376  -0.0400466 -0.58849     -0.330008    -2.06619  
C -0.419082   0.623467  -0.13241    1.82689      0.251175    -0.960814 
C -1.82911    0.520741  -0.46833   -1.27468     -1.1018       1.43195  
C -2.5298     0.996499  -1.58897    1.11318     -0.14737      0.24319  
C -3.89173    0.817334  -1.71078    0.0337956    0.0161304    0.0130347
C -4.5972     0.200239  -0.69663    0.527609     0.0372784    0.712052 
N -6.02059    0.126194  -0.759697  -0.883732    -0.297972     0.45016  
O -6.65575    0.728484   0.0879172  0.370389    -0.0431722   -0.147978 
O -6.5267    -0.578434  -1.60579    0.174411     0.112803    -0.305083 
C -3.93895   -0.278036   0.448429  -0.246033     0.000327914 -0.242007 
C -2.56823   -0.146894   0.543481  -0.30807      0.197442    -0.532793 
C  2.42758    0.319631   0.927637   0.528541     0.178445    -0.334748 
C  3.76481    0.439463   1.19094    0.215844     0.0358337    0.0459065
H  7.94657   -0.884719   0.562832  -0.233744     0.0636144   -0.224661 
H  7.07583   -0.975834  -0.993682   0.000668134  0.137784     0.151578 
H  6.64029   -2.03248    0.365055  -0.153589    -0.118258    -0.0667529
H  7.58344    1.20802    1.30274   -0.106395     0.0680645   -0.248747 
H  5.93721    1.92074    1.47302    0.452177    -0.707128    -0.270932 
H  6.51269    0.64006    2.54939   -0.064096    -0.110519     0.469672 
H  4.94711   -1.30592   -1.46346    0.166902    -0.176819    -0.111759 
H  2.58757   -1.63789   -1.83356   -0.0804107    0.107728    -0.114992 
H  0.124211  -1.39927   -0.0646203 -0.796837    -0.59745     -0.220062 
H -0.0946594  1.66314   -0.0966867  0.395331    -0.152638    -0.252258 
H -1.98313    1.4587    -2.40482   -0.0422159    0.0492248    0.211006 
H -4.41558    1.19437   -2.57325   -0.0140193   -0.0178698   -0.0968135
H -4.51713   -0.767189   1.22797    0.125027     0.146518    -0.149539 
H -2.0395    -0.528064   1.41111   -0.15259      0.0720246   -0.181283 
H  1.72762    0.812828   1.59032    0.0314541   -0.117084    -0.080208 
H  4.08248    0.981972   2.06371    0.0316766    0.019818     0.090161 
36
Energy=-232.99051454 Properties=species:S:1:pos:R:3:forces:R:3
C  6.95882   0.601795  -0.967206  -0.0496807 -0.214842   -0.124803  
N  5.99127   0.987306   0.0333211  0.327673   0.717721    0.176321  
C  6.4666    1.6648     1.22196   -0.26956   -0.0227607   0.240895  
C  4.67964   0.632541  -0.0979141 -0.0140817 -0.0143864  -0.441482  
C  4.12421   0.331499  -1.36168    0.085215   0.0150859   0.938781  
C  2.81973  -0.0694089 -1.46932   -1.40132   -0.514575    0.348292  
C  1.97865  -0.135172  -0.347567   0.231324   0.757602    2.05052   
C  0.58487  -0.535952  -0.0578995 -1.43371    0.469119   -2.09954   
C -0.505612  0.228548   0.200396   1.14863    0.818611    0.165376  
C -1.92725  -0.0684721  0.158199  -0.306735  -1.92398    -0.296344  
C -2.85536   0.184751   1.18174    0.476036   0.540294   -0.298772  
C -4.15206  -0.278019   1.10286    0.135682   0.209623    0.194956  
C -4.54371  -1.04474    0.0231578  0.419416  -0.499141   -0.765501  
N -5.84322  -1.63056   -0.0301722 -0.32575    0.024687    0.516279  
O -6.65964  -1.25926    0.794593   0.0397441  0.0718585  -0.0534433 
O -6.06279  -2.49147   -0.854279   0.0689325 -0.0349609  -0.253568  
C -3.64423  -1.3345    -1.01615   -0.0351367  0.327009   -0.00697755
C -2.36289  -0.824268  -0.961979  -0.134861  -0.0237485   0.438247  
C  2.53946   0.19657    0.902413   0.239459   0.32281    -0.34068   
C  3.85193   0.562609   1.02608    0.174116  -0.0129583  -0.0433477 
H  7.20775  -0.462054  -0.849597   0.173516   0.0529104   0.0570527 
H  7.88714   1.18664   -0.946899  -0.415279  -0.0247665   0.251068  
H  6.50959   0.700395  -1.956      0.289949   0.173096   -0.00245763
H  7.15128   2.47114    0.957836  -0.128164   0.147103   -0.162528  
H  5.63544   2.07133    1.84632    0.675227  -0.145369   -0.772142  
H  7.03084   0.9838     1.85032    0.173172  -0.315151    0.296692  
H  4.7122    0.423236  -2.24966    0.0277463 -0.0880199  -0.237396  
H  2.44138  -0.365856  -2.43761   -0.12363    0.126905   -0.0388359 
H  0.452202 -1.57117   -0.284221  -0.507729  -0.718589   -0.0589788 
H -0.404482  1.28484    0.448306   0.61966    0.00952223 -0.0213474 
H -2.56776   0.808691   2.02201    0.0590691 -0.233796   -0.0541437 
H -4.84987  -0.0812829  1.89959   -0.0971435  0.00836085  0.025056  
H -3.98089  -1.93339   -1.85831    0.0636855  0.125398    0.223419  
H -1.65986  -1.02044   -1.76504   -0.142197   0.0183832   0.182228  
H  1.92739   0.170607   1.79518    0.0040171 -0.0608173  -0.119845  
H  4.24902   0.774695   2.00297   -0.0472944 -0.0882334   0.086957  
36
Energy=-233.537158715 Properties=species:S:1:pos:R:3:forces:R:3
C  3.55188  -4.50599  -2.46048     0.0375504  0.123857   -0.200196  
N  2.33781  -4.41946  -1.6832      0.296993  -0.67197     0.303047  
C  1.49969  -5.59787  -1.60115     0.210703  -0.197638   -0.0638167 
C  1.95537  -3.23169  -1.12967     0.385808   0.0236899   0.0348129 
C  2.89351  -2.20751  -0.870454   -0.679169  -0.189557   -0.0056318 
C  2.48532  -1.00472  -0.35992    -0.299823   0.223329   -0.0199236 
C  1.1436   -0.770177 -0.02104     0.126759  -0.192396   -0.718282  
C  0.677852  0.507965  0.451907    0.723698   1.08745     0.504794  
C  1.30653   1.70907   0.402611    0.525408  -1.34708    -0.324077  
C  0.896629  2.98084   0.95636    -1.34135    0.974289    0.295363  
C  0.898085  3.24885   2.33524     0.376781  -0.260643   -0.389739  
C  0.401552  4.43458   2.83455    -0.0836996 -0.207216    0.159521  
C -0.151673  5.36387   1.97586    -0.486249  -0.261223   -0.672556  
N -0.797717  6.53087   2.48226     0.443429   0.721953   -0.00134884
O -0.753008  7.52792   1.7833     -0.190408  -0.111265   -0.120212  
O -1.29765   6.5044    3.58584    -0.0188212 -0.310903    0.102125  
C -0.187064  5.13075   0.591085    0.368027   0.109903    0.168078  
C  0.360152  3.96774   0.0880192   0.226757  -0.314471    0.411788  
C  0.224323 -1.81216  -0.258151    0.152789   0.538014    0.421082  
C  0.615629 -3.00478  -0.802573    0.0863983  0.130951    0.0606785 
H  3.32632  -4.32441  -3.52054     0.0140114 -0.199915   -0.03441   
H  4.07473  -5.4665   -2.36958    -0.35527    0.143104    0.142078  
H  4.23324  -3.71115  -2.15517     0.0458939 -0.360013   -0.0989495 
H  1.05254  -5.8104   -2.57255     0.0765734 -0.230159   -0.214652  
H  2.04867  -6.49951  -1.23843    -0.0765018  0.687104   -0.351977  
H  0.672966 -5.43433  -0.91795     0.162492  -0.055579    0.185367  
H  3.93404  -2.36288  -1.05969     0.251712   0.0992232  -0.00818142
H  3.21148  -0.212697 -0.241631   -0.0225812 -0.062235    0.165217  
H -0.254268  0.429872  0.967226   -0.603787   0.273465    0.188001  
H  2.26541   1.82025  -0.102995   -0.119723  -0.333044   -0.174989  
H  1.35451   2.53874   3.01751    -0.18176    0.00936666 -0.16125   
H  0.403445  4.622     3.89535     0.0102301  0.0767756   0.0831435 
H -0.620842  5.8825   -0.0630903   0.0658655 -0.185855    0.174448  
H  0.360312  3.77897  -0.980624   -0.0542546  0.0166198   0.20387   
H -0.819987 -1.68207  -0.00353001  0.0579863  0.142576   -0.0282987 
H -0.123582 -3.76107  -0.99893    -0.132471   0.10949    -0.0149216 
36
Energy=-232.894503511 Properties=species:S:1:pos:R:3:forces:R:3
C  0.205231  -3.26176     4.72823   0.149471  -0.220034   -0.220525  
N -0.364214  -2.08308     4.1181   -0.261296   0.157593    0.96858   
C -1.53714   -1.49422     4.7306   -0.3388    -0.313839   -0.332695  
C  0.127589  -1.60747     2.93683   0.415505  -0.145828    0.00359481
C  1.44462   -1.90238     2.51888  -0.932472   0.226351   -0.024588  
C  1.90533   -1.45758     1.30897   0.057569   0.637509   -1.34873   
C  1.11565   -0.648955    0.476741 -1.67134    0.862452    0.644834  
C  1.27853   -0.00367601 -0.835602  2.27664    0.457039   -0.373933  
C  1.77238    1.23035    -1.10695   0.709829   0.343739    1.25001   
C  2.33713    1.77154    -2.33494  -1.35465   -1.11847    -1.43577   
C  3.0501     2.9638     -2.54315  -0.115922  -0.56923     0.868562  
C  3.4114     3.36981    -3.81059  -0.162586   0.0931613   0.0998318 
C  3.0307     2.62117    -4.90677  -0.514171  -0.518065    0.212085  
N  3.29988    3.08988    -6.22695  -0.192204   0.335391   -0.797107  
O  2.8208     4.15948    -6.5602    0.206463  -0.113415    0.387112  
O  3.9439     2.38045    -6.9689    0.0566028 -0.2156      0.100625  
C  2.30441    1.42962    -4.74574   0.419461  -0.0562947  -0.0305269 
C  1.99143    0.996441   -3.47315   0.334163   0.591597   -0.395212  
C -0.185733  -0.338962    0.920939  0.333353  -0.068552    0.243934  
C -0.669085  -0.809152    2.11138  -0.0597688 -0.138391    0.220029  
H -0.118764  -4.15573     4.1774   -0.0911932 -0.0664168   0.156519  
H -0.0472437 -3.38881     5.78859  -0.0929487  0.307747   -0.375105  
H  1.29098   -3.22431     4.6334   -0.0491939 -0.0512492   0.325457  
H -1.57151   -0.4224      4.53372  -0.0180997 -0.0676192  -0.128028  
H -2.48502   -1.968       4.37994   0.442082   0.268777    0.0755674 
H -1.50963   -1.60184     5.80978   0.184463  -0.209231    0.164601  
H  2.10047   -2.46695     3.14641   0.190651  -0.174216   -0.00184133
H  2.8897    -1.76018     0.980256  0.0855803  0.163303   -0.00925493
H  1.13833   -0.695295   -1.63717  -0.0287182 -0.375558   -0.506359  
H  1.9146     1.96461    -0.314442 -0.0767921 -0.454478    0.445407  
H  3.37856    3.54663    -1.68846  -0.177381  -0.0416777  -0.0840387 
H  3.95203    4.29045    -3.95406   0.07094    0.0478798   0.00236185
H  2.02454    0.855333   -5.62501   0.0512471  0.140567    0.185789  
H  1.44844    0.068205   -3.32764   0.130641   0.344015   -0.257255  
H -0.828753   0.290017    0.318237  0.104698  -0.0642447  -0.0375675 
H -1.6798    -0.577246    2.39709  -0.0818278  0.00528404  0.00363868
36
Energy=-233.122627093 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63221   2.04887  -0.881338    0.310172   0.169493   -0.766681 
N  5.27542   2.46042  -1.1577     -0.250513   0.00253831  0.231757 
C  5.01921   3.80411  -1.63379    -0.238453   0.0427039   0.0489938
C  4.24888   1.61446  -0.851086    0.162267  -0.173375   -0.113455 
C  4.45078   0.219062 -0.759826   -0.357457   0.678421    0.0395962
C  3.42114  -0.609859 -0.403848   -1.14598   -0.571449    0.624763 
C  2.12672  -0.115544 -0.179794   -2.07269    2.30378     0.682378 
C  0.837872 -0.619193  0.384331    1.25929   -1.82985    -1.10457  
C -0.476469 -0.323218  0.225476    1.47596    0.00356719 -0.59793  
C -1.55301  -1.21683   0.584843   -0.778374   0.232786    0.998406 
C -1.5518   -2.6133    0.433134    0.543742   0.296219    0.24481  
C -2.62045  -3.37945   0.848838    0.249616  -0.029517   -0.340345 
C -3.73728  -2.76846   1.38398    -0.389667   0.765948    0.0919557
N -4.89695  -3.52897   1.71794    -0.014682  -0.352313   -0.273342 
O -4.94061  -4.68683   1.341       0.117108  -0.0222078   0.0792797
O -5.79732  -2.98159   2.31647    -0.127904   0.197834    0.20497  
C -3.78723  -1.37341   1.54071     0.224853  -0.00803977  0.102443 
C -2.6947   -0.613366  1.17492    -0.0596244 -0.415236   -0.396901 
C  1.93452   1.27542  -0.303421    0.616089   0.350199   -0.598878 
C  2.96496   2.11706  -0.622327   -0.109944   0.0122363  -0.0625061
H  7.0131    1.51829  -1.76507     0.203253  -0.154726    0.12675  
H  6.74868   1.40174  -0.00276134 -0.364571   0.255275   -0.189787 
H  7.27141   2.92319  -0.753953   -0.117222   0.0780564   0.126136 
H  5.67346   4.04723  -2.47139    -0.0349628 -0.191473   -0.179972 
H  3.95548   3.95767  -1.93515     1.01676   -0.348462    0.0252487
H  5.2373    4.53216  -0.859613    0.0239446  0.281175    0.357523 
H  5.4065   -0.20728  -0.977769    0.265477  -0.0807194  -0.0131102
H  3.62044  -1.66364  -0.268099   -0.0719464 -0.0920674  -0.109539 
H  1.11054  -1.52553   0.879015   -0.564007  -0.932311    0.564323 
H -0.788886  0.599767 -0.262316    0.0703488 -0.180504    0.140891 
H -0.669433 -3.10761   0.0392414  -0.153854   0.159838   -0.0540129
H -2.60705  -4.44875   0.719014   -0.0324737 -0.0876725   0.0466189
H -4.67519  -0.918954  1.97225     0.201798  -0.136105   -0.0982055
H -2.70664   0.46368   1.30706    -0.0333766 -0.208002   -0.0135947
H  0.95145   1.70252  -0.150131    0.244842  -0.0678394   0.06466  
H  2.78275   3.17592  -0.673082   -0.0678106  0.0517981   0.111332 
36
Energy=-232.863347229 Properties=species:S:1:pos:R:3:forces:R:3
C  3.80041   2.27804   4.63628   0.168802   0.473792    0.0661064 
N  4.20391   2.07405   3.26485   0.312382   0.135191    0.285782  
C  5.36746   2.77328   2.75997  -0.280812   0.38903    -0.0631744 
C  3.43078   1.30709   2.44175  -0.127206  -0.288686    0.152025  
C  2.5395    0.342013  2.96183   0.573822   0.445294   -0.440034  
C  1.73649  -0.384483  2.12436  -0.515437  -0.44377    -0.993206  
C  1.81339  -0.242535  0.730083 -0.416239   2.73416    -1.09244   
C  0.828308 -0.657926 -0.300706 -0.70109   -1.1488      0.122292  
C  0.022376 -0.130468 -1.256     1.5003     0.953213    1.77907   
C -0.861677 -0.806663 -2.17928  -0.298547  -1.50167    -0.973696  
C -2.02976  -1.46963  -1.76794   0.432423   0.625521    0.153338  
C -2.79584  -2.19012  -2.66004  -0.0184263 -0.136574   -0.0213661 
C -2.39182  -2.30658  -3.97541   0.902155   0.366591    0.13226   
N -3.11405  -3.14628  -4.87458  -0.205296  -0.792847   -0.888469  
O -2.86926  -4.33979  -4.85917  -0.0243564  0.428191    0.302843  
O -3.88987  -2.62826  -5.64806  -0.0116661  0.189858    0.153602  
C -1.22266  -1.67205  -4.42666  -0.527851   0.0172676   0.00813967
C -0.486935 -0.906106 -3.54511  -0.195921   0.0346905   0.725627  
C  2.72844   0.703368  0.225139 -0.0511697 -0.202588    0.212781  
C  3.50905   1.46108   1.05483   0.251268  -0.112134    0.105102  
H  4.20014   3.23726   4.99361   0.0485504 -0.274151   -0.0699041 
H  4.13071   1.48207   5.31567   0.0776099  0.0389849  -0.118643  
H  2.71483   2.35926   4.70071  -0.0605995 -0.0962196  -0.0413577 
H  5.8463    2.19402   1.9701   -0.139619   0.0366947  -0.0370251 
H  5.12016   3.79218   2.37708   0.0566885 -0.518856    0.0963576 
H  6.11448   2.89946   3.53651  -0.042781  -0.0356328   0.32157   
H  2.48892   0.159932  4.01395  -0.0358505  0.0273842   0.293496  
H  1.01069  -1.06182   2.55218  -0.0178936 -0.0839069  -0.0508653 
H  0.847321 -1.71681  -0.163187 -0.814019  -1.13696    -0.57259   
H -0.031208  0.946522 -1.41306   0.365952   0.0685878   0.220236  
H -2.37236  -1.36338  -0.743535  0.199839  -0.0978443  -0.124947  
H -3.68524  -2.69873  -2.3273   -0.100187  -0.00535109  0.0267612 
H -0.931936 -1.77335  -5.469    -0.0206081  0.0317461   0.256656  
H  0.408138 -0.39192  -3.8799   -0.148862  -0.14201     0.05048   
H  2.83094   0.841321 -0.84388  -0.185735  -0.031156    0.0674837 
H  4.16968   2.19576   0.629664  0.0503773  0.0529624  -0.0442956 
36
Energy=-232.98036155 Properties=species:S:1:pos:R:3:forces:R:3
C -1.39796  -3.02977    -4.17575   -0.0375991  -0.115373   -0.821728 
N -0.174899 -2.26647    -4.0918    -0.0517267   0.0658441  -0.0680016
C  0.706325 -2.19155    -5.23878    0.298017   -0.240882    0.0835633
C  0.179018 -1.70927    -2.89693   -0.240581    0.146578    0.177868 
C -0.78505  -1.43625    -1.9008     0.789002   -0.220023   -0.415728 
C -0.406191 -0.922173   -0.689943   0.75981     0.584882    0.953624 
C  0.931322 -0.593211   -0.419926   0.931747    0.0227014  -1.34763  
C  1.61516   0.00174681  0.726763  -1.43564     1.38022     1.3796   
C  1.51999   1.29071     1.13887   -1.04264     0.617358   -0.544242 
C  1.85869   1.9217      2.40619    1.43958    -1.49795     0.635035 
C  1.90978   3.2905      2.71753   -0.588125   -0.437107   -0.611647 
C  2.38693   3.73056     3.93428   -0.173495    0.0429947  -0.113095 
C  2.86867   2.8198      4.85375    0.255982   -0.657775   -0.285629 
N  3.48285   3.27693     6.05767    0.273318   -0.362169    0.746173 
O  4.57964   2.82519     6.33628   -0.184464   -0.00499929 -0.241489 
O  2.86478   4.03376     6.77441   -0.138695    0.327626   -0.220477 
C  2.84999   1.44251     4.57821   -0.100751    0.137495    0.070472 
C  2.32129   1.00034     3.38236    0.13703     0.589404    0.35414  
C  1.87722  -0.844084   -1.4345    -0.31979    -0.0600633   0.114266 
C  1.51466  -1.39212    -2.63453   -0.137125    0.010136    0.0822545
H -1.64937  -3.17757    -5.23524   -0.0578466   0.180658    0.238777 
H -2.25125  -2.55798    -3.6722     0.334055   -0.0487611  -0.320054 
H -1.25652  -4.02627    -3.75597   -0.00206937 -0.15836     0.234273 
H  0.41259  -1.37357    -5.89708    0.0495856   0.281176    0.0134102
H  1.77685  -2.0692     -4.94739   -1.0235     -0.0915175  -0.371052 
H  0.641607 -3.09603    -5.83436   -0.0349387  -0.313304    0.0242296
H -1.82243  -1.61764    -2.0841    -0.202091   -0.10062     0.099804 
H -1.15311  -0.793191    0.0808247  0.0147578   0.179877    0.024745 
H  2.11125  -0.708416    1.35131    0.417069   -0.359327    0.194428 
H  1.03255   2.04332     0.519653  -0.143556   -0.452803   -0.458938 
H  1.5092    4.01407     2.01464    0.201321   -0.11802    -0.0151999
H  2.42611   4.78421     4.15502   -0.0368583   0.0766417   0.0432335
H  3.22778   0.746784    5.32284   -0.0449355   0.170413   -0.173409 
H  2.27975  -0.0610056   3.15996    0.0432786   0.327993    0.249609 
H  2.91964  -0.597487   -1.27672   -0.083651   -0.00620443  0.113474 
H  2.27295  -1.59907    -3.36878    0.135523    0.103255    0.175347 
36
Energy=-233.642140819 Properties=species:S:1:pos:R:3:forces:R:3
C  0.763761   4.89634   -2.94545   0.55474    -0.191555     0.762454 
N  1.2147     3.55809   -3.36945  -0.607364    1.48517      0.549215 
C  1.64464    3.41054   -4.72707  -0.00829667 -0.225856    -0.268782 
C  1.08919    2.51332   -2.49374  -0.0789691  -0.725378    -0.259205 
C  1.367      2.66631   -1.13584   0.376626    0.132947     0.204703 
C  1.40576    1.61841   -0.249879 -0.261546   -0.354621     0.046013 
C  1.05431    0.317783  -0.66339  -0.357344    1.20203     -0.786803 
C  1.01094   -0.818599   0.172445  0.0145341  -1.02746     -0.611085 
C  1.60139   -0.93909    1.36118   0.0754649   0.604875     0.57357  
C  1.55735   -2.07171    2.22396  -0.313572    0.0601649    0.0585177
C  0.849521  -3.22586    1.90659  -0.536046   -0.545924    -0.148352 
C  0.593578  -4.22155    2.81554   0.845049    0.627227     0.374169 
C  1.18229   -4.06678    4.06064   0.12598    -1.32908      0.884527 
N  1.07558   -5.1532     5.03182  -0.55915     0.145463    -0.851808 
O  0.314755  -6.06457    4.7896   -0.440249   -0.151171    -0.511196 
O  1.74646   -5.12796    6.02446   0.875898    0.532998     0.877603 
C  1.95584   -2.97138    4.40206  -0.3633     -0.329672    -0.184272 
C  2.10545   -1.96424    3.499     0.133074    0.812417     0.24709  
C  0.647491   0.197395  -2.01505  -0.197348   -1.04487      0.843181 
C  0.686996   1.2125    -2.89781   0.142671    1.41955     -1.35885  
H -0.102548   5.21912   -3.52146  -0.127917   -0.161709    -0.0341602
H  1.51781    5.69835   -3.03426   0.113147   -0.519872    -0.317496 
H  0.518567   4.89053   -1.85741  -0.143862   -0.16729     -0.933894 
H  1.79875    2.34296   -4.88331   0.0578888   0.0748057   -0.269872 
H  0.904766   3.78003   -5.48246   0.535587   -0.104097     0.616478 
H  2.63138    3.90434   -4.86277  -0.580225    0.00136669  -0.0887793
H  1.67634    3.62588   -0.768431  0.0279701   0.274265     0.0732504
H  1.6648     1.84953    0.780999 -0.028333   -0.258659    -0.247765 
H  0.580642  -1.71104   -0.282209 -0.0219627   0.219211     0.0284864
H  2.02344   -0.0463236  1.79793   0.292373   -0.000100106  0.0460048
H  0.396004  -3.36051    0.95455  -0.106795    0.167713    -0.669471 
H  0.0349759 -5.094      2.59166  -0.374311   -0.445201    -0.150483 
H  2.36738   -2.94803    5.37385   0.384635    0.144191     0.789999 
H  2.55346   -1.02177    3.80416   0.187115   -0.277646    -0.13627  
H  0.242059  -0.750419  -2.35508   0.203083   -0.0393875    0.10144  
H  0.38506    1.06383   -3.95127   0.160753   -0.00484155   0.751843 
36
Energy=-232.452335153 Properties=species:S:1:pos:R:3:forces:R:3
C -2.42565    -3.27496    2.83049  -0.866847   0.352673   0.842874 
N -2.60744    -1.87977    2.38838   0.718304  -1.10776    0.14871  
C -3.82075    -1.18155    2.69315  -0.61756   -0.342548  -0.4262   
C -1.61891    -1.32583    1.62019   0.0722389  0.69399   -0.590222 
C -0.271299   -1.56325    1.88863   0.235869   0.120578   0.299593 
C  0.752933   -0.911399   1.24787   0.0576334  0.081276  -0.528589 
C  0.483902   -0.0236628  0.186889 -1.09858   -0.814513   0.741274 
C  1.45468     0.628551  -0.604376  0.430689   1.37948   -0.775066 
C  2.77105     0.594289  -0.398844  2.59676   -2.57014   -0.882152 
C  3.97517     0.805714  -1.29606  -2.54826    2.27847    0.702442 
C  5.06691     1.43502   -0.707948  0.364094   0.152902   0.426863 
C  5.90023     2.28409   -1.39187  -0.259342  -0.731463  -1.05629  
C  5.65949     2.39882   -2.7519    0.961379   0.0670618 -0.616304 
N  6.60012     3.15997   -3.57098  -0.302525   1.04591    0.18597  
O  6.4713      4.36428   -3.60546  -0.417347   0.230441   0.340169 
O  7.47059     2.59339   -4.16873   0.298398  -1.07522   -0.196795 
C  4.63041     1.73638   -3.39769   0.854093   0.214974   0.196366 
C  3.77229     0.977969  -2.66239  -1.01625   -0.318462   0.0440034
C -0.88216     0.110471  -0.163631  0.979846   0.640018  -0.735626 
C -1.88647    -0.470062   0.518709 -1.45335   -0.799565   1.05708  
H -1.38205    -3.58574    2.8025   -0.251925   0.218858   0.0702857
H -2.99272    -4.02237    2.2478    0.0160658  0.517774  -0.305142 
H -2.83093    -3.38972    3.86323   0.502224   0.193108  -0.430783 
H -4.56212    -1.97213    2.8083   -0.413862   0.217044   0.179294 
H -3.80218    -0.568572   3.63041   0.281978  -0.371975  -0.711974 
H -4.13478    -0.566285   1.82209   0.180137  -0.158109   0.767541 
H -0.00420778 -2.20148    2.70886   0.0674563 -0.177284   0.178779 
H  1.76667    -1.15234    1.56013  -0.214168   0.272024  -0.140589 
H  1.06262     1.35671   -1.31459   0.0251516 -0.315277  -0.196696 
H  3.14376    -0.131819   0.308088 -0.295111   0.0295644  0.897513 
H  5.26664     1.35291    0.332993 -0.229312  -0.228897   0.743365 
H  6.72063     2.78783   -0.948553  0.392404   0.299238   0.378901 
H  4.53269     1.8828    -4.43851  -0.253466   0.0045454 -0.877828 
H  2.85929     0.597119  -3.11346   0.265471  -0.0945321  0.0633439
H -1.13896     0.67675   -1.05342   0.140773   0.137484   0.128828 
H -2.94086    -0.313934   0.223861  0.796937  -0.0416635  0.0770619
36
Energy=-232.08569162 Properties=species:S:1:pos:R:3:forces:R:3
C  1.41381   -5.79715   0.270852 -0.877538   0.126044  -0.161256 
N  1.58766   -4.75756  -0.760231 -0.287574  -1.31519    0.981665 
C  2.14531   -5.15291  -2.01825   0.199546   0.0336514 -0.213105 
C  1.33464   -3.45504  -0.423244  0.303107   0.732352  -0.182505 
C  0.247531  -3.11037   0.37919  -0.219008  -0.0430744 -0.241855 
C -0.135794  -1.81359   0.615742  0.0636716  1.49907    0.108487 
C  0.635633  -0.738918  0.129823  2.94775   -0.53063   -0.860959 
C  0.656349   0.712528  0.194893 -3.26958    0.612025   2.11248  
C  1.56313    1.67667   0.351185  2.05928   -0.974613  -1.42147  
C  1.57693    3.13052   0.442682 -2.45629    0.0202312  0.370766 
C  0.969939   3.6073    1.59942  -0.463353   0.335179   0.417214 
C  0.496792   4.88942   1.72337   0.816257   0.490132  -0.861071 
C  0.758541   5.73417   0.65627   0.255661   0.988698   0.38046  
N  0.424584   7.15104   0.78268  -1.0683     0.0820637 -0.20664  
O -0.713006   7.48624   0.534355 -0.347882  -0.448173  -0.140351 
O  1.25904    7.93553   1.13525   1.09783   -0.0363959  0.223863 
C  1.42325    5.32694  -0.487057 -0.317849   0.403272   0.811907 
C  1.79192    4.02214  -0.604449  0.273869  -1.34847   -0.599168 
C  1.81042   -1.1016   -0.57396   0.027849   0.242901   0.152693 
C  2.13866   -2.3728   -0.869865  0.608561  -2.08242   -0.660982 
H  2.31329   -5.91053   0.874632  0.0822402  0.139315   0.111783 
H  1.16566   -6.80121  -0.116438  0.226655   0.544903  -0.41332  
H  0.544191  -5.549     0.923664  0.848753  -0.0534312 -0.322348 
H  1.92876   -4.34553  -2.71763   0.171763  -0.0298297 -0.161992 
H  3.25221   -5.32314  -1.99921  -0.704672  -0.0694659  0.0322281
H  1.61084   -6.05488  -2.38797   0.49343    0.346381   0.274441 
H -0.398445  -3.88375   0.748032 -0.132862  -0.116482   0.152813 
H -1.0194    -1.66187   1.23174   0.143995   0.232203  -0.186994 
H -0.386925   0.94678   0.407072 -0.255576   1.05037   -0.0753665
H  2.59219    1.4288    0.137872  0.580991  -0.754493   0.0816306
H  0.766533   2.97235   2.42746   0.0272705 -0.714568   0.302528 
H  0.0111751  5.25668   2.59092  -0.339332   0.100424   0.521091 
H  1.58111    6.04691  -1.24272   0.225639   0.422283  -0.760725 
H  2.15025    3.64153  -1.55778   0.150075   0.0990975  0.215367 
H  2.50991   -0.321558 -0.857867 -0.263816  -0.159138  -0.129421 
H  3.05322   -2.60592  -1.44632  -0.600567   0.175769   0.348115 
36
Energy=-232.515606047 Properties=species:S:1:pos:R:3:forces:R:3
C  6.51185   1.97019    0.552357  -0.811793    0.136372   0.184751  
N  5.93168   0.68719    0.989823  -0.031581    0.899428  -1.03535   
C  6.78008  -0.27139    1.63242    0.679005   -0.0733535 -0.0296072 
C  4.63434   0.402127   0.658462  -0.331876   -0.693989  -0.0968886 
C  3.64077   1.37935    0.706812  -0.0881856   0.280591   0.326915  
C  2.30592   1.10871    0.53509   -0.229261   -0.268329  -0.411986  
C  1.87705  -0.188354   0.188948   1.39709     0.327008   0.184921  
C  0.550881 -0.564855  -0.119394  -0.433032   -0.984742   0.734693  
C -0.507068  0.24544   -0.0989509 -1.35993     1.68081   -3.43465   
C -1.78401  -0.0124111 -0.894945   1.18939    -0.603751   3.31096   
C -2.76785   0.931685  -1.16798    0.259943    0.667582   0.184266  
C -4.10763   0.635236  -1.18118    0.409474   -1.27244   -0.324909  
C -4.43059  -0.702159  -1.01421   -1.05908    -0.0874969 -0.482916  
N -5.82937  -1.09829   -1.16154    0.0448055  -0.538851  -0.330826  
O -6.1476   -1.69021   -2.16976    0.564666   -0.0433448 -0.364187  
O -6.61243  -0.861336  -0.285929  -0.224891    0.644442   0.981722  
C -3.48364  -1.69071   -0.81197   -0.577209    0.307665  -0.415954  
C -2.17327  -1.33651   -0.713488   0.134648   -0.543321   0.0708207 
C  2.90777  -1.14446    0.0144257 -1.2359     -0.357345  -0.212466  
C  4.20665  -0.892513   0.260773   1.87693     0.311177   0.420231  
H  7.48399   1.8203     0.0844331 -0.0594439  -0.18107   -0.107942  
H  6.65774   2.722      1.3481    -0.0402919  -0.521708   0.208831  
H  5.81925   2.47753   -0.159618   0.538333   -0.660892   0.26538   
H  6.80369   0.0155126  2.68362    0.195811   -0.295063   0.386065  
H  6.44943  -1.33907    1.55981    0.222131    1.12074   -0.124388  
H  7.81234  -0.147419   1.23873   -0.487138   -0.391309   0.135504  
H  3.90094   2.37804    1.00071    0.170597    0.266523   0.0166242 
H  1.6147    1.94374    0.625461   0.0387662  -0.371124   0.0537588 
H  0.37626  -1.63916   -0.180139   0.323453    0.194117  -0.474388  
H -0.317663  1.30671   -0.0377435 -0.00751647  0.191009   0.361368  
H -2.53491   1.9602    -1.30247    0.535425    0.636016   0.0163706 
H -4.86744   1.35115   -1.3642    -0.334137    0.511913  -0.0486862 
H -3.82863  -2.68231   -0.702383  -0.132523   -0.898761   0.148777  
H -1.43688  -2.0629    -0.378553  -0.368318    0.0821961 -0.284525  
H  2.65008  -2.12318   -0.378044  -0.139408    0.0448684  0.177861  
H  4.97348  -1.67967    0.136626  -0.628955    0.484435   0.00985899
36
Energy=-232.165405869 Properties=species:S:1:pos:R:3:forces:R:3
C  0.271651   4.41309     3.64385   0.0609626    0.215276  -0.503799  
N  1.48572    3.7024      3.20128  -1.96916      0.684139   0.606705  
C  2.75289    4.25831     3.56913   0.444608     0.150841  -0.216523  
C  1.33899    2.60087     2.40176   0.64274     -0.456856  -0.63958   
C  0.311942   1.68161     2.61298   0.193975    -0.0582433  0.429061  
C  0.215726   0.488602    1.94066   0.26913     -0.863894  -1.09119   
C  1.11719    0.176578    0.903289  0.231472     2.72406   -0.457811  
C  1.23221   -0.846916   -0.110355 -1.7356      -1.94221    1.49912   
C  0.853356  -0.920511   -1.38601   2.85265      0.792131   1.23631   
C  1.16916   -2.17148    -2.09527  -1.56683      0.420609  -1.19888   
C  2.2871    -2.63682    -2.77898   0.374326     0.807441   0.251441  
C  2.22262   -3.60508    -3.74924  -1.16181     -0.462396   0.69227   
C  0.978614  -4.18564    -3.9395    0.193857    -1.09462   -0.56139   
N  0.86726   -5.31766    -4.85661   0.519087    -0.141034   0.218587  
O  1.74884   -6.14888    -4.85078   0.550976     0.250877   0.35155   
O -0.093056  -5.41014    -5.56745  -1.10483      0.418359  -0.325121  
C -0.149699  -3.80815    -3.23291   0.431267    -0.401459  -0.581968  
C -0.0575802 -2.77943    -2.34664  -0.468635     0.0619493 -0.0734922 
C  2.07726    1.17601     0.60941  -0.241455    -0.654338  -0.518947  
C  2.21583    2.30836     1.32343   0.324762     1.80191    1.31704   
H  0.298819   4.62783     4.71138   0.171279     0.0848542  0.00591078
H -0.685916   3.89798     3.45034   0.765708    -0.15579   -0.028489  
H  0.176911   5.36205     3.06551   0.242415    -0.267415   0.45133   
H  3.36384    4.2199      2.66738   0.408214     0.305247   0.143449  
H  2.69789    5.32071     3.91962  -0.172771    -1.03723   -0.258304  
H  3.25135    3.61524     4.3267   -0.244191     0.468099  -0.111087  
H -0.383598   1.84668     3.41325  -0.18764      0.0793135  0.154303  
H -0.609789  -0.166974    2.20894   0.272341    -0.0695783 -0.215313  
H  1.38374   -1.77745     0.436879  0.374268    -0.512711  -0.495986  
H  0.706622   0.00979842 -1.91412  -0.34869     -0.232587  -0.36222   
H  3.2483    -2.20428    -2.64044   0.49622      0.567834   0.358888  
H  3.06397   -3.95034    -4.29354   0.514637    -0.0930199 -0.279632  
H -1.05092   -4.3153     -3.44477  -0.85155     -0.339858  -0.126843  
H -0.958736  -2.3495     -1.91632   0.202144    -0.29597    0.107375  
H  2.71231    1.04888    -0.261733  0.000174149 -0.166376   0.15148   
H  2.99908    3.04786     1.07303  -0.484061    -0.587348   0.0717587 
36
Energy=-232.037240345 Properties=species:S:1:pos:R:3:forces:R:3
C -0.651767  3.14846   -4.64627  -0.35068    0.280212    0.758456 
N  0.443608  3.135     -3.65933  -1.1052    -0.107163   -0.119515 
C  1.49577   4.10217   -3.75984   0.312321   0.0864018  -0.69985  
C  0.483273  2.12228   -2.73903   0.443502  -0.530293    0.437059 
C -0.677054  1.65482   -2.1229   -0.0319704  0.169307    0.129278 
C -0.67202   0.754051  -1.08698   0.469681  -1.19456     0.703443 
C  0.533617  0.165034  -0.656135  2.17203    1.342      -1.09605  
C  0.939117 -0.703467   0.426938 -2.6468    -1.47264    -0.448011 
C  1.9717   -0.850747   1.2566   -1.90809    2.30819     0.775102 
C  1.73725  -1.66159    2.48335   2.15388   -0.689708   -1.02619  
C  1.56382  -1.33991    3.82508   0.0570254  0.953559   -0.308265 
C  1.91556  -2.18289    4.84916  -0.273196  -1.06715    -0.962601 
C  2.35879  -3.44       4.46964  -0.137199  -0.757229    1.01541  
N  2.61723  -4.43419    5.50875  -0.453051   0.264063    0.22032  
O  1.83817  -4.51248    6.43345  -0.425472   0.56297     0.0107374
O  3.5681   -5.15702    5.41177   0.959093  -0.422824   -0.667095 
C  2.47996  -3.83372    3.14859   0.025877  -0.107077    0.799151 
C  2.20808  -2.93246    2.16572   0.154666  -0.398528   -0.227305 
C  1.69112   0.54978   -1.37664   0.0754202 -0.333391    0.378296 
C  1.69095   1.49136   -2.33825   0.103669   1.53358    -1.63263  
H -0.351926  2.66526   -5.5753    0.0830784 -0.187074   -0.0164867
H -1.02382   4.15195   -4.91885   0.569649  -0.0722061   0.333394 
H -1.55307   2.64317   -4.22637   0.870497   0.12373    -0.423592 
H  0.998848  5.02241   -4.06662   0.227066   0.315183    0.0491252
H  2.0722    4.30226   -2.82056  -0.676802  -0.546851   -0.752645 
H  2.17606   3.80864   -4.58867   0.141945   0.278055    0.444691 
H -1.62188   2.0919    -2.38313  -0.231829   0.0404751  -0.0439068
H -1.63522   0.483345  -0.660144  0.324091  -0.00744057  0.188779 
H  0.17453  -1.48033    0.412565 -0.200504  -0.318061    1.07809  
H  2.72098  -0.0732628  1.25856   0.268226  -0.0928227   0.299354 
H  1.2208   -0.381359   4.1312   -0.221706   0.790383   -0.180675 
H  1.81037  -1.93901    5.87522  -0.0635165  0.24444     0.533966 
H  2.82006  -4.81524    2.96081   0.347048  -0.814677   -0.288134 
H  2.46615  -3.15806    1.13393  -0.295929  -0.106279    0.215846 
H  2.62494   0.0334256 -1.17736  -0.126545   0.137543    0.163296 
H  2.62563   1.77863   -2.85487  -0.610262  -0.204115    0.359148 
36
Energy=-232.65671306 Properties=species:S:1:pos:R:3:forces:R:3
C  5.7733    -3.2037      1.81309    0.477157    0.667486  -0.476772 
N  5.05592   -1.96609     2.17061    0.236386   -0.585104  -0.704743 
C  5.44106   -1.23776     3.34262    0.137634   -0.380733   0.668654 
C  3.95785   -1.61364     1.43293   -0.678386    0.28215    0.0184722
C  3.93772   -1.75765     0.0460759  0.114486    0.108353  -0.103416 
C  2.92658   -1.2776     -0.748721  -1.31372     0.234429  -0.321625 
C  1.78024   -0.69302    -0.174014   0.336221    0.877782   2.43025  
C  0.598601  -0.00811958 -0.653552   0.363825   -2.11362   -2.56556  
C -0.225195   0.963902   -0.262676   1.64857    -0.473181   0.0598796
C -1.30614    1.42494    -1.07583   -0.415494    0.610911   0.358073 
C -1.41588    1.32726    -2.45866    0.45197    -0.185512  -0.333066 
C -2.35625    2.01277    -3.18588   -0.666427    0.0489079  1.17413  
C -3.27964    2.73582    -2.44741   -0.880004    0.123552  -0.699692 
N -4.38859    3.37375    -3.15334   -0.414423   -0.426679  -0.083119 
O -5.23534    2.66231    -3.64833    0.284935   -0.625584   0.0132192
O -4.45047    4.56949    -3.20269    0.474068    1.02188    0.318914 
C -3.25695    2.80573    -1.06558   -0.0897482   0.21423   -0.798783 
C -2.25035    2.18531    -0.391729   0.283011    0.362089   0.560285 
C  1.75308   -0.670032    1.24222   -0.383695    0.209021  -0.137534 
C  2.78095   -1.07027     2.01329    1.57932    -0.649043   1.34874  
H  5.25605   -4.08557     2.18892   -0.195126   -0.0180732 -0.0492943
H  6.81097   -3.26409     2.18633   -0.490964    0.490824   0.206312 
H  5.89161   -3.27288     0.706207  -0.317134   -0.0548402  0.804373 
H  6.52543   -1.15077     3.27566    0.186623    0.280079   0.255779 
H  5.00527   -0.211518    3.44966    0.161319   -1.11117   -0.368971 
H  5.21979   -1.85881     4.23774   -0.0141248   0.549043  -0.0431985
H  4.79774   -2.16235    -0.451953   0.129596   -0.132763  -0.136595 
H  3.03017   -1.4181     -1.82239   -0.182168    0.286669   0.159699 
H  0.319087  -0.601729   -1.52408   -0.567653    0.521186  -0.598815 
H  0.0652451  1.54234     0.601594  -0.356318    0.102574   0.168821 
H -0.717684   0.773047   -3.03794    0.627171   -0.449744  -0.0517025
H -2.434      1.96484    -4.24182    0.0963697  -0.0579656 -0.592258 
H -4.0083     3.37719    -0.593144  -0.548152    0.462868   0.566804 
H -2.10914    2.37353     0.669744  -0.236134   -0.266008  -0.160334 
H  0.842832  -0.352492    1.74117    0.155267    0.117391  -0.149784 
H  2.72435   -1.00786     3.11599    0.00573554 -0.0413989 -0.737147 
36
Energy=-232.38506369 Properties=species:S:1:pos:R:3:forces:R:3
C  5.62488    0.487227   3.67839    0.685678   0.034572   -0.802588  
N  4.83047    1.46166    2.90781    1.33793   -1.1861      1.26916   
C  5.22226    2.83795    2.95897   -0.318117   0.595162    0.0412396 
C  3.70427    1.01318    2.27166   -0.727008   0.436986   -0.287583  
C  3.68356   -0.214475   1.61065    0.411149  -0.00734532  0.00765588
C  2.63451   -0.6355     0.831701  -0.932313   0.161663   -0.310249  
C  1.4539     0.129367   0.74637    1.96053    1.17434     0.900949  
C  0.325935  -0.128371  -0.0740863 -1.38552   -0.229686    0.139211  
C  0.238622  -0.236992  -1.39954    0.932224  -3.30086     0.191148  
C -0.876624  -1.0702    -1.9752     0.383307   2.86239    -0.669617  
C -0.86753   -2.12956   -2.87602    0.894758  -0.0484562  -0.0509939 
C -1.87699   -2.35483   -3.77787   -0.693626   0.632986    0.958426  
C -2.97932   -1.52186   -3.66903   -1.22036   -0.536581   -0.584019  
N -4.15283   -1.79214   -4.4965     0.836058  -0.302035   -0.325239  
O -4.04238   -2.58817   -5.4033     0.512364  -0.349962   -0.179466  
O -5.18879   -1.24127   -4.25285   -0.709606   0.810615    0.652553  
C -3.06751   -0.499245  -2.74095   -0.171387  -0.491303   -0.269101  
C -2.00324   -0.253936  -1.92892   -0.503155   0.380138    0.189555  
C  1.43632    1.31167    1.52664   -1.18279   -0.592953   -0.443943  
C  2.49617    1.75852    2.22542    1.66411    0.700707    1.05546   
H  4.99339   -0.155738   4.29018   -0.132808  -0.0405527  -0.203373  
H  6.37036    0.935997   4.35852   -0.598646   0.314894   -0.359562  
H  6.24409   -0.131396   2.98711   -0.42672    0.0846236   0.350527  
H  4.3438     3.37724    3.31302    0.154573   0.620979    0.158387  
H  6.07382    3.04267    3.65716   -0.759316  -0.419957   -0.751891  
H  5.44585    3.21632    1.93781    0.158837  -0.158021    0.510112  
H  4.56634   -0.824515   1.60911    0.197707  -0.167824    0.165158  
H  2.73941   -1.5982     0.336301  -0.246367   0.29742    -0.0884761 
H -0.594811  -0.167965   0.508129  -0.139732  -0.264526   -0.115484  
H  1.15927   -0.195077  -1.96217    0.0456054  0.00691933 -0.252718  
H -0.0310368 -2.7792    -2.96789    0.781695  -0.217023    0.19784   
H -1.86969   -3.14433   -4.48495    0.0971691 -0.426462   -0.39787   
H -3.95205    0.0767767 -2.73161   -0.702411   0.586974    0.047054  
H -1.97814    0.647906  -1.32218   -0.161627  -0.318261   -0.00506399
H  0.509668   1.87178    1.60371    0.0428293 -0.0128947  -0.270056  
H  2.44394    2.70291    2.79853   -0.0849972 -0.630568   -0.467139  
36
Energy=-232.522211296 Properties=species:S:1:pos:R:3:forces:R:3
C  6.56434   0.387786  -2.12414   0.343232  -0.510456    0.486431  
N  5.97254   0.53016   -0.780822 -0.605786  -0.0687314  -1.27665   
C  6.78905   0.94421    0.321236  0.680701  -0.391495   -0.0206417 
C  4.66035   0.178501  -0.61162  -0.699381  -0.315382    0.599485  
C  3.70001   0.468068  -1.58033   0.193349   0.268263   -0.0904139 
C  2.35397   0.276223  -1.39079  -0.771915  -0.431252    0.604984  
C  1.87663  -0.336651  -0.214927  2.50253    0.827426    0.0473862 
C  0.524422 -0.520733   0.178402 -0.938766  -0.888386    0.0354817 
C -0.421449  0.368672   0.479299  0.821843  -0.883087   -2.92953   
C -1.81235  -0.111021   0.439948 -0.402025   1.48221     1.7579    
C -2.75807  -0.245001  -0.570731  0.699297   0.313156   -0.592614  
C -4.10968  -0.263762  -0.334362  0.448225  -0.415804    1.21221   
C -4.48853  -0.253189   0.998745 -1.27872   -0.616384   -0.0750156 
N -5.9042   -0.429119   1.31531   0.440227   0.590556    0.792123  
O -6.23261  -0.333395   2.47769   0.255179  -0.00770449  0.510033  
O -6.69865  -0.634695   0.442018 -0.154508  -0.218695   -1.18038   
C -3.58285  -0.194023   2.04331  -0.627676  -0.0793225  -0.301836  
C -2.25658  -0.0829604  1.75887  -0.143938   0.191971    0.517743  
C  2.87227  -0.745538   0.706216 -1.35044   -0.478065    0.00824053
C  4.18324  -0.484121   0.55048   2.14347    0.43875    -0.257693  
H  6.92256   1.34088   -2.51113   0.163831   0.0943739   0.111977  
H  5.90177  -0.0377027 -2.89852  -0.126243   0.256099    0.814851  
H  7.40481  -0.343551  -2.07187  -0.19786    0.563184    0.0935704 
H  7.58356   1.5365    -0.132474  0.162449   0.196068    0.274864  
H  6.282     1.56465    1.10386   0.106328  -0.720935   -0.845544  
H  7.26901   0.0490347  0.773134 -0.135796   0.462934    0.238998  
H  3.99809   0.96851   -2.48153   0.149617   0.0467695  -0.257748  
H  1.69201   0.567295  -2.20339  -0.0959798 -0.0496171   0.380025  
H  0.293476 -1.57932    0.298259 -0.309488  -0.00563961 -0.0717156 
H -0.177094  1.41319    0.356118 -0.396716   0.13932     0.181019  
H -2.48224  -0.258815  -1.59734   0.593168   0.0357569  -0.599728  
H -4.84015  -0.341203  -1.0984   -0.346294   0.0084825  -0.48326   
H -3.96941  -0.197899   3.02558  -0.247125   0.0257629   0.881435  
H -1.54733   0.144499   2.5509   -0.149647  -0.321658   -0.11459   
H  2.57535  -1.33773    1.56616  -0.165354   0.230627    0.0205959 
H  4.92163  -0.799542   1.31097  -0.55979    0.230902   -0.471986  
36
Energy=-232.397289728 Properties=species:S:1:pos:R:3:forces:R:3
C  6.10266   3.03015   -0.557921  -0.273599  -0.42454   -0.223202  
N  5.59224   2.07704    0.444797  -0.379774   0.413951  -0.86209   
C  6.36284   1.82259    1.62534    0.761796  -0.0230274  0.00906388
C  4.44351   1.38446    0.171153  -0.406668  -0.62988    0.117268  
C  3.36318   1.99271   -0.467132   0.0638523  0.314306   0.0573156 
C  2.14035   1.38875   -0.623486  -0.511619  -0.747591   0.0924099 
C  1.9471    0.0500446 -0.227683   1.8002     1.11963    0.804324  
C  0.730435 -0.676234  -0.259387  -1.41622   -1.49442   -0.857307  
C -0.446673 -0.382716   0.292442  -1.78941    2.67173   -0.974578  
C -1.88835  -0.685902  -0.0377658  2.29001   -2.50565    0.461091  
C -2.65237  -1.11274    1.04293   -0.329381  -0.100351   0.550221  
C -3.68796  -2.00499    0.922453  -0.120186   0.48006   -1.09681   
C -4.01117  -2.38198   -0.371467  -1.30253   -0.359548  -0.290816  
N -5.19585  -3.20851   -0.59121    0.504129  -0.595025   0.691452  
O -5.33633  -4.195      0.0981735  0.360995  -0.131184   0.559985  
O -5.99723  -2.89194   -1.42405   -0.191817   0.789498  -0.954546  
C -3.32771  -1.92829   -1.48588   -0.636896   0.0254004  0.534801  
C -2.24865  -1.11753   -1.31117    1.05448    0.275026  -0.434948  
C  3.08966  -0.600012   0.300486  -1.12035   -0.734222  -0.473628  
C  4.26282   0.0205523  0.523697   1.83291    0.942135   0.358872  
H  7.02686   3.49785   -0.220888  -0.0467731 -0.26618    0.0618004 
H  5.41762   3.85053   -0.836173  -0.010179  -0.310934   0.570114  
H  6.27387   2.4971    -1.52255    0.157763   0.139992   0.60956   
H  6.51775   2.80111    2.07966    0.151466   0.0317314  0.449948  
H  5.89143   1.14618    2.38349    0.23881    0.581192  -1.02347   
H  7.36289   1.4435     1.32186   -0.334892  -0.134883   0.434148  
H  3.43798   3.02276   -0.758431   0.108676   0.201954  -0.172517  
H  1.35876   1.96904   -1.1089    -0.0396633 -0.316029   0.232918  
H  0.841041 -1.64059   -0.755472  -0.210227  -0.0871516 -0.0734193 
H -0.540139  0.575799   0.780722   0.699532   0.41574    0.660962  
H -2.41917  -0.828591   2.04045    0.499276   0.354936   0.523038  
H -4.26148  -2.35573    1.74184   -0.222041  -0.235973   0.530073  
H -3.65423  -2.26763   -2.43062   -0.146556  -0.190007  -0.866324  
H -1.59311  -0.895798  -2.14974   -0.187109   0.117863   0.139513  
H  3.0374   -1.66567    0.500437  -0.212344   0.102105   0.146107  
H  5.11994  -0.522074   0.964111  -0.63568    0.309344  -0.291326  
36
Energy=-234.060035502 Properties=species:S:1:pos:R:3:forces:R:3
C -4.46557  -0.438456   0.33557   0.052098   0.298505   0.152888 
N -3.66534   0.448123  -0.470571 -0.719001   0.62266   -0.204545 
C -4.34466   1.57015   -1.1313    0.0772919 -0.744038   0.168447 
C -2.31783   0.421957  -0.378995  0.96775   -0.0534187  0.383834 
C -1.65361  -0.356848   0.613091 -0.475557  -0.0141821 -0.374444 
C -0.284088 -0.437233   0.6672   -0.260199   0.16889   -0.113614 
C  0.522977  0.277356  -0.227495 -0.489531  -0.154209  -0.0191531
C  1.94915   0.239361  -0.217105  0.29393   -0.0334645 -0.143423 
C  2.80148  -0.420352   0.596148 -0.797556  -0.121564   0.283585 
C  4.22994  -0.408153   0.51753   0.0498147  0.0187216 -0.0441197
C  4.95876   0.141627  -0.546664  0.162559  -0.0606206 -0.365112 
C  6.33298   0.0482952 -0.596331  0.25117    0.02468    0.221678 
C  7.02284  -0.55831    0.463047 -0.289365  -0.0895256  0.178737 
N  8.44197  -0.667011   0.437824  0.200054  -0.306453   0.347892 
O  9.0198   -0.239802  -0.541499  0.162806   0.143993  -0.213263 
O  9.01434  -1.1977     1.38516  -0.440685   0.26695   -0.360021 
C  6.30696  -1.08114    1.55342   0.777156   0.364041  -0.400785 
C  4.95373  -1.00039    1.56322  -0.699159  -0.150032   0.28001  
C -0.144589  1.03675   -1.21415   0.744398  -0.0512077  0.15692  
C -1.50298   1.1509    -1.28137  -0.269151  -0.544493   0.401105 
H -5.40919  -0.607538  -0.147185 -0.57643    0.102913  -0.265626 
H -4.65666  -0.0562223  1.35776   0.164524  -0.110644  -0.319193 
H -3.97773  -1.40055    0.376158  0.137077  -0.264543   0.194005 
H -3.72777   2.45484   -1.08953   0.126815   0.247278   0.077439 
H -4.58015   1.35959   -2.17965   0.131769  -0.158849   0.0169704
H -5.2849    1.77078   -0.629478 -0.0830041  0.0100883  0.184791 
H -2.23346  -0.945602   1.32788   0.264544   0.34389   -0.280655 
H  0.146946 -1.07496    1.41497   0.203213  -0.0258291  0.160724 
H  2.38083   0.833307  -0.993971  0.264627   0.333974  -0.399919 
H  2.36496  -1.01166    1.4026    0.265684   0.108428  -0.115018 
H  4.45909   0.598133  -1.39304  -0.0402784 -0.0429114  0.2038   
H  6.89728   0.459841  -1.43239  -0.153536  -0.165121   0.266084 
H  6.82952  -1.50222    2.38831   0.277036  -0.175485   0.0923034
H  4.41811  -1.41096    2.41152  -0.046076   0.0480225 -0.10973  
H  0.480036  1.52374   -1.95562  -0.164393   0.126375   0.0666692
H -1.94494   1.73793   -2.06383  -0.0703949  0.0371813 -0.109262 
36
Energy=-233.230757161 Properties=species:S:1:pos:R:3:forces:R:3
C -2.27339  -4.55746  -0.224055 -0.37841    0.063901   -0.127509 
N -2.34596  -3.25633  -0.839974 -0.937268  -0.319076   -0.83806  
C -3.64155  -2.84909  -1.39908   0.55216   -0.609972    0.205808 
C -1.35319  -2.35443  -0.679199  0.940561   0.661063    0.44303  
C -0.290933 -2.57291   0.245911 -0.527497  -0.200336   -0.616308 
C  0.753538 -1.68968   0.364183 -0.169624   0.535801   -0.0790453
C  0.799795 -0.511504 -0.392273 -1.38796   -0.705745    0.370219 
C  1.77562   0.528997 -0.269172  1.46154    0.818646    0.3039   
C  2.26814   1.19863   0.794819 -1.65923   -0.806933    0.26816  
C  3.28204   2.21398   0.854576  0.820818   0.193018   -0.672772 
C  3.51619   3.13488  -0.176473  0.0462327 -0.321864   -0.247986 
C  4.62218   3.95724  -0.163685  0.45716    0.453099    0.529083 
C  5.50246   3.91405   0.926908 -0.844471  -0.51897    -0.128394 
N  6.65373   4.75083   0.956254  0.696851   1.16536     0.261708 
O  7.74007   4.2198    0.840759 -0.18855   -0.120119    0.0449392
O  6.50303   5.95771   1.12184  -0.194388  -0.930602   -0.270372 
C  5.25969   3.02131   1.98465   0.661585   1.06969    -0.586085 
C  4.17924   2.20411   1.93301  -0.968028  -0.580177    0.165886 
C -0.251192 -0.309831 -1.31453   0.867344   0.352514    0.121546 
C -1.31161  -1.15969  -1.4411    0.327455  -0.760497    0.410355 
H -1.29882  -4.68551   0.207072  0.299347  -0.360428   -0.148729 
H -2.47183  -5.40888  -0.904639 -0.0828647  0.64163     0.0988955
H -2.96614  -4.56505   0.603779 -0.552088  -0.39398     0.346748 
H -3.56668  -1.86005  -1.82474  -0.145059  -0.00176739  0.0195493
H -4.00247  -3.53435  -2.17303   0.293566  -0.0736872   0.0535119
H -4.38715  -2.83953  -0.611609 -0.224371   0.0328692   0.289054 
H -0.268757 -3.48197   0.85162   0.123812   0.580147   -0.168522 
H  1.53917  -1.93858   1.05155   0.241581   0.161626    0.186061 
H  2.23191   0.719906 -1.2168    0.327797   0.4907     -0.634474 
H  1.79178   1.02126   1.76031   0.172481  -0.284138   -0.0419419
H  2.87027   3.1814   -1.0454   -0.076334  -0.119067    0.213295 
H  4.81308   4.65985  -0.974044 -0.0685127 -0.224605    0.237058 
H  5.90038   3.01689   2.84308   0.304454  -0.0127451   0.131836 
H  4.00904   1.52051   2.75689  -0.05613    0.00149508 -0.120188 
H -0.171871  0.561138 -1.95658  -0.200873  -0.00238028  0.100819 
H -2.07158  -0.950089 -2.16959   0.0669133  0.125527   -0.121074 
36
Energy=-232.931393454 Properties=species:S:1:pos:R:3:forces:R:3
C  1.58775    4.43821   3.90659    0.349406   0.0904249   0.0513492
N  1.92831    4.17545   2.53105    0.694625   1.58209    -0.384418 
C  2.82747    5.14034   1.88477   -0.272676  -0.662555    0.188037 
C  1.66738    2.97834   1.9621    -0.0993348 -1.10462    -0.134893 
C  1.20731    1.87142   2.73348    0.0024115  0.857685   -0.182298 
C  0.878756   0.673531  2.14858   -0.143133  -0.508929   -0.721089 
C  1.02077    0.473701  0.769317   1.11706    1.70278    -1.94679  
C  0.820684  -0.6637   -0.107148  -0.802828  -1.65518     1.29785  
C  1.24587   -1.15325  -1.29147    1.19901    1.81868     1.77815  
C  1.01435   -2.47256  -1.81878   -1.00129   -0.733189   -0.601944 
C  1.44595   -3.7196   -1.3449     0.307404   0.568926    0.199449 
C  1.11774   -4.88671  -2.00049   -0.344072  -0.283368   -0.633866 
C  0.290472  -4.83449  -3.13144    0.133477   0.653452    0.396228 
N -0.0615348 -6.02714  -3.82432   -0.725857  -0.554002   -0.530523 
O  0.824007  -6.82439  -4.06031    0.0838274  0.0156287   0.22099  
O -1.2286    -6.18826  -4.16884    0.732353   0.409368    0.276749 
C -0.179133  -3.59409  -3.59579   -0.162001  -1.34492     0.0194947
C  0.18201   -2.45928  -2.94799    0.250239   0.614876    0.121439 
C  1.46606    1.58007   0.0120386  0.148349   0.0690397   0.174824 
C  1.81786    2.7763    0.567054  -0.346525   0.00739766  0.677485 
H  0.557423   4.18868   4.07456   -0.724304   0.0540763   0.0185766
H  1.75367    5.48481   4.22999    0.0781108 -0.625389   -0.51421  
H  2.16024    3.7576    4.51839    0.456628   0.00211766  0.688779 
H  2.40623    6.13334   1.92342   -0.20706    0.299131    0.0597754
H  3.82149    5.16618   2.34311   -0.0995261 -0.11803     0.222057 
H  2.96414    4.85444   0.847603   0.0620615  0.206857    0.0660664
H  1.06462    1.9752    3.81174    0.0889195 -0.0707284  -0.506116 
H  0.500264  -0.10294   2.78535   -0.0223469 -0.372703    0.061607 
H  0.139399  -1.2686    0.451943  -0.483502  -1.32522     0.0463292
H  1.92575   -0.529695 -1.87414   -0.10739   -0.159006   -0.116101 
H  2.10406   -3.79749  -0.487433  -0.161366   0.225036    0.0126397
H  1.46842   -5.85381  -1.64198   -0.0822179  0.310396   -0.125581 
H -0.850291  -3.55047  -4.42949   -0.119419  -0.1402     -0.299918 
H -0.188015  -1.51139  -3.32167    0.0921867 -0.0390441   0.0988654
H  1.49771    1.44909  -1.06451    0.158187   0.188252    0.187002 
H  2.13962    3.57872  -0.0691685 -0.0494123  0.0208714  -0.165989 
36
Energy=-232.924734129 Properties=species:S:1:pos:R:3:forces:R:3
C  0.497012   2.71443   -5.00613   0.0306866 -0.126685   -0.202146  
N -0.231577   1.62001   -4.41603  -0.174736  -0.543994   -0.243206  
C -1.08908    0.806468  -5.28776   0.102372   0.60201     0.608177  
C  0.0932261  1.191     -3.17696   0.604827  -0.362482    0.98485   
C  1.2504     1.67583   -2.50032  -0.680557   0.0735695  -0.272007  
C  1.54708    1.29151   -1.21608  -0.0690498 -0.471804   -0.0299466 
C  0.745164   0.371916  -0.527783  0.12094   -0.167713   -1.3128    
C  1.02474   -0.167675   0.767369  0.517124   0.00378169  1.75482   
C  2.16421   -0.620224   1.33294   2.64778    0.0347849  -1.43794   
C  2.63923   -0.995758   2.6659   -2.54413    0.0805478   0.201228  
C  3.72349   -1.74953    3.13722  -0.0349392 -0.00563509 -0.858795  
C  3.78186   -2.17806    4.44589  -0.312641   0.146611    0.535728  
C  2.76688   -1.80805    5.33978  -0.022415  -0.0803799  -0.64766   
N  2.79494   -2.24433    6.69455   0.382384  -0.632737    0.544296  
O  2.52974   -1.42257    7.54886  -0.237249   0.114835   -0.00494155
O  3.10669   -3.40512    6.94369  -0.0854527  0.682895   -0.463191  
C  1.6927    -1.02195    4.88927   0.682988  -0.190707    0.98764   
C  1.64635   -0.637644   3.59003  -0.16486    0.250139    0.288702  
C -0.405534  -0.0936466 -1.20228   0.211935   0.0102462   0.837707  
C -0.716152   0.255485  -2.48462   0.487653   0.704459   -0.0459649 
H  0.80225    2.4282    -5.99454   0.416046  -0.186528   -0.660784  
H  1.39597    3.0184    -4.43433  -0.876038  -0.16671    -0.56277   
H -0.171453   3.55229   -5.13422  -0.217297   0.54767     0.138685  
H -0.520712   0.410823  -6.11564   0.284567  -0.117879   -0.334802  
H -1.5523    -0.0291979 -4.75303   0.35262    0.315573   -0.170273  
H -1.89481    1.4212    -5.6738   -0.157103   0.212625   -0.171737  
H  1.90387    2.40558   -2.98427  -0.210569  -0.444262    0.499522  
H  2.41178    1.72802   -0.754124  0.225524  -0.0783041   0.248953  
H  0.160147  -0.11313    1.39358  -0.664059  -0.288066    0.404375  
H  3.04375   -0.696123   0.69169  -0.16228    0.141441   -0.696859  
H  4.51475   -2.0727     2.47096  -0.108451   0.153193   -0.100923  
H  4.61577   -2.77896    4.80687  -0.280564   0.168711   -0.144304  
H  0.939333  -0.695043   5.57699  -0.199252  -0.0953036   0.31729   
H  0.809156  -0.0333537  3.25989   0.186793  -0.13064     0.10563   
H -1.06839   -0.741842  -0.638748  0.0514188 -0.0982753  -0.198769  
H -1.61226   -0.128696  -2.9336   -0.104016  -0.0549861   0.102213  
36
Energy=-233.250677107 Properties=species:S:1:pos:R:3:forces:R:3
C -2.68964    3.24704    2.97982  -0.107974  -0.114239    0.248936 
N -1.98153    2.00759    3.17992  -0.873537  -0.110337    0.86823  
C -2.47712    1.11359    4.23459   0.20473    0.32054    -0.645716 
C -1.07589    1.57853    2.27406   0.626418  -0.228177   -1.0273   
C -0.923989   2.2211     1.01074   0.07156   -0.0459405   0.860236 
C  0.0397308  1.82883    0.114992  0.613597  -0.444764   -0.0944878
C  0.891254   0.750389   0.387645 -1.17815   -1.47035     1.47009  
C  1.8819     0.0800312 -0.423019  0.793015   0.983423   -1.48938  
C  2.0723    -1.13341   -0.983718 -1.08789    0.243746    1.45802  
C  3.13557   -1.52946   -1.8565    0.347151   0.203351   -0.252882 
C  4.22513   -0.706131  -2.17422   0.0413351  0.260403   -0.24946  
C  5.15862   -1.08595   -3.11443   0.3014    -0.438287   -0.115932 
C  5.05065   -2.34293   -3.72639  -0.503375  -0.00896607  0.207941 
N  5.99919   -2.76284   -4.70124   0.0383689 -0.270946   -0.64188  
O  7.13099   -2.3336    -4.59995   0.147834   0.147695    0.0435845
O  5.637     -3.51439   -5.60162  -0.0245412  0.33518     0.72864  
C  3.98361   -3.19333   -3.39024   0.943046   0.254765   -0.492853 
C  3.06414   -2.78289   -2.4825   -0.721374   0.0345926   0.643943 
C  0.740785   0.12778    1.64682   0.0141605 -0.168663   -0.449487 
C -0.219453   0.48293    2.54936  -0.313326   0.8456     -0.0392307
H -2.70926    3.46372    1.92877  -0.142047   0.375343   -0.280248 
H -2.26488    4.1213     3.51156  -0.056907  -0.546685   -0.0374046
H -3.71799    3.09113    3.26873  -0.377399   0.205365    0.352326 
H -1.98049    1.32562    5.16914   0.163247   0.0807913   0.425165 
H -3.55803    1.19531    4.38882   0.153331   0.2634     -0.198637 
H -2.27421    0.0865589  3.95148  -0.0041853 -0.122899   -0.0120508
H -1.5519     3.07669    0.75101   0.470396  -0.464548   -0.0763064
H  0.123592   2.38422   -0.799421  0.068013  -0.0568355  -0.363988 
H  2.58417    0.846133  -0.673087  0.864241   0.351668   -0.693088 
H  1.369     -1.92321   -0.715141  0.01648    0.119275   -0.204259 
H  4.32948    0.280509  -1.73825  -0.0949158 -0.195815    0.0651792
H  5.99498   -0.437915  -3.37392  -0.257938  -0.213741    0.0435139
H  3.92158   -4.17375   -3.81723   0.0471123 -0.187408   -0.280056 
H  2.24676   -3.45127   -2.23712   0.0222653  0.11517     0.0469613
H  1.45369   -0.653279   1.88935  -0.242429  -0.0441946   0.033282 
H -0.27147   -0.027094   3.49242   0.0382848 -0.00751377  0.148591 
36
Energy=-232.854501287 Properties=species:S:1:pos:R:3:forces:R:3
C -4.24657   -1.81596   -1.10447    0.081297  -0.402906   0.0318131
N -3.38899   -1.69362    0.0470239 -0.996228  -0.902401   0.279335 
C -3.77005   -2.45364    1.24463    0.135573   0.168438  -0.657088 
C -2.15795   -1.14878   -0.0649992  1.16169    0.311959  -0.398722 
C -1.6013    -0.820836  -1.33565   -0.493135   0.0320948  0.695407 
C -0.378451  -0.207004  -1.44894    0.649514   0.393707   0.424158 
C  0.395717   0.0874499 -0.31915   -0.720162  -1.47507    2.0567   
C  1.73467    0.612979  -0.171224   1.09103    0.81306   -1.68036  
C  2.9155     0.24504    0.370361  -2.29035   -1.16903   -0.620253 
C  4.18382    0.880357   0.151174   0.768819   0.920645   0.396169 
C  4.76394    1.25254   -1.06984   -0.483706  -0.389627   0.0437725
C  6.00424    1.8516    -1.1195     0.684757   0.339238   0.49762  
C  6.67717    2.14652    0.0747957 -0.903965  -0.738211  -0.0076407
N  7.96249    2.75816    0.0570657  1.45724    0.237374  -0.35136  
O  8.00901    3.95756    0.243527  -0.139756  -0.13947    0.108152 
O  8.95257    2.06757   -0.165461  -1.04648    0.303122   0.169646 
C  6.09063    1.81188    1.30717    0.991028   0.709284  -0.753928 
C  4.88204    1.19803    1.32576   -0.637655  -0.504197   0.0906984
C -0.169591  -0.230567   0.935879   0.319296  -0.0609247 -0.247531 
C -1.37343   -0.857453   1.07924   -0.67229    0.0109308 -0.641203 
H -5.17452   -1.30884   -0.920617  -0.726579   0.166297   0.267526 
H -4.46817   -2.86445   -1.38564    0.252671   0.371143   0.131463 
H -3.7821    -1.29347   -1.92699   -0.248222  -0.190211  -0.232001 
H -3.89202   -1.78733    2.08495   -0.112962   0.223897   0.319955 
H -4.69767   -3.02012    1.11249    0.155702   0.350893  -0.28353  
H -2.99012   -3.1717     1.47313    0.240255  -0.174691   0.150541 
H -2.16742   -1.01532   -2.24968    0.580404   0.0978246  0.347509 
H -0.0399008  0.0476873 -2.43492    0.310297   0.0213329 -0.211305 
H  1.72364    1.51459   -0.745352   0.762409   0.870596  -0.58345  
H  2.92622   -0.664089   0.973624   0.117449   0.186502   0.0128955
H  4.28386    1.0211    -2.01344   -0.166383   0.0171416  0.210836 
H  6.4623     2.12413   -2.06959   -0.158628  -0.132106   0.277939 
H  6.57624    2.0776     2.22422    0.267884   0.03782    0.198735 
H  4.44593    0.94545    2.28548   -0.0304403 -0.0165071 -0.132504 
H  0.394545   0.0717436  1.81193   -0.0996353 -0.230616  -0.0171947
H -1.74805   -1.06125    2.06428   -0.100733  -0.0573286  0.107196 
36
Energy=-232.748530728 Properties=species:S:1:pos:R:3:forces:R:3
C  4.34153  -3.10985   3.72121    0.350137    -0.300073   -0.218604  
N  4.62614  -1.98402   2.86796    1.5148      -0.364532    0.409204  
C  6.02845  -1.55372   2.79353   -0.757207     0.107502   -0.1976    
C  3.71744  -1.54757   1.96872   -0.984016     0.0362585  -0.957197  
C  2.5151   -2.26975   1.71418    0.720197     0.396737    0.338852  
C  1.55981  -1.79525   0.849734  -0.0285272    0.609031   -0.492032  
C  1.74427  -0.597346  0.14726    1.05334      0.421374    2.18257   
C  0.821123  0.117557 -0.694688  -2.00931      0.317788   -1.08934   
C -0.179957  1.0016   -0.496272   2.68135     -0.435208    1.29455   
C -0.990155  1.65506  -1.49422   -1.03906     -0.122407   -1.05142   
C -0.684673  2.68662  -2.39339    0.388461    -0.215345    0.718712  
C -1.62848   3.17202  -3.27275   -0.898392    -0.161872   -0.394548  
C -2.90272   2.58802  -3.3101     0.730138    -0.245077    0.947222  
N -3.90152   3.07001  -4.2026    -1.05255      0.942258   -0.680575  
O -3.90114   2.6207   -5.33114    0.0954625   -0.0580204   0.181759  
O -4.69488   3.92124  -3.81186    0.801846    -0.800096    0.00500093
C -3.21066   1.52885  -2.43942   -0.368892     0.883536   -1.14574   
C -2.27208   1.08964  -1.56534    0.471598    -0.227593    0.537982  
C  2.93339   0.11681   0.415166  -0.726868    -0.0242921  -0.463406  
C  3.90897  -0.338314  1.25413   -0.114366    -0.817991    0.535002  
H  4.0978   -2.7651    4.70802    0.0366115    0.251294    0.789534  
H  5.17408  -3.83681   3.79797   -0.369063     0.407303   -0.253768  
H  3.4508   -3.59231   3.34826    0.222585    -0.521797    0.151876  
H  6.5984   -1.97307   3.60857   -0.0408615   -0.109811    0.221132  
H  6.50656  -1.84041   1.85116   -0.141653    -0.146984   -0.0438141 
H  6.0696   -0.471659  2.85334    0.124303     0.195387    0.18101   
H  2.31262  -3.20318   2.24472   -0.13849      0.478147   -0.474368  
H  0.661234 -2.37114   0.737643  -0.286959    -0.0373812  -0.191171  
H  0.952976 -0.25163  -1.68915   -0.107161     0.120597   -1.03953   
H -0.330173  1.36537   0.521406  -0.12325     -0.114461   -0.0744202 
H  0.281783  3.17669  -2.37864   -0.000630373 -0.238755    0.087966  
H -1.39581   3.98575  -3.95869   -0.0389973   -0.238714    0.25066   
H -4.1652    1.04605  -2.49559   -0.336409     0.00154737 -0.0275657 
H -2.5281    0.273132 -0.899896   0.119187     0.0813631  -0.0283521 
H  3.03741   1.08297  -0.0673381  0.148107    -0.109256    0.0165985 
H  4.78429   0.260612  1.41934    0.104545     0.0395399  -0.0261832 
36
Energy=-232.875075428 Properties=species:S:1:pos:R:3:forces:R:3
C  0.467726  0.60661    5.82633   -0.0176448   0.260165   0.0971255
N  0.004684  1.22673    4.61041   -0.699692    0.801496   0.646168 
C -0.681597  2.51782    4.7492     0.188563   -0.584819  -0.465501 
C  0.420253  0.78974    3.40161    0.581441   -0.408017  -0.70506  
C  1.46347  -0.173533   3.27603   -0.625901    0.242399   0.242786 
C  1.84297  -0.66813    2.05278   -0.0752968  -0.120937  -0.751689 
C  1.2475   -0.215884   0.868145  -1.82654     2.06847   -0.678786 
C  1.47073  -0.493213  -0.537153   1.49281    -1.94249   -0.0432794
C  1.32785   0.0870566 -1.74791   -0.382001    3.05208    0.27902  
C  1.82229  -0.192814  -3.09427   -0.253308   -2.11276    1.04036  
C  2.11055   0.570135  -4.23478   -0.525969    0.506334   0.53141  
C  2.41837  -0.028964  -5.43727    0.203305   -0.453592  -0.0475153
C  2.5003   -1.42679   -5.51157   -0.193792    0.335593   0.189943 
N  2.80537  -2.06975   -6.74449    0.311078    0.313833  -0.441767 
O  2.84903  -3.28365   -6.74618   -0.0438872  -0.234548  -0.0478569
O  3.03707  -1.38146   -7.73407   -0.205458   -0.171062   0.588592 
C  2.24951  -2.2023    -4.36683    0.456943   -0.0183188 -0.914527 
C  1.9216   -1.58789   -3.20372    0.242015   -0.444543  -0.104254 
C  0.206801  0.729815   1.00384    0.0624651   0.195126   0.181    
C -0.17931   1.25343    2.20364    0.13757    -0.329459   0.587837 
H  0.728928 -0.41474    5.62466   -0.222689   -0.567275   0.0421556
H -0.25757   0.625681   6.66363    0.213075    0.224137  -0.669483 
H  1.38689   1.09622    6.11039    0.427968    0.287962   0.635373 
H -0.662589  2.85031    5.77588    0.0822371  -0.0713233  0.229429 
H -0.236641  3.29784    4.12276    0.176067   -0.188571   0.0521777
H -1.71289   2.40704    4.43252   -0.357628    0.0234121  0.0324637
H  1.95334  -0.571617   4.16784   -0.111528    0.221628  -0.509368 
H  2.60726  -1.42128    2.03686    0.296577   -0.144505  -0.186625 
H  1.92673  -1.4597    -0.512615   0.877126   -0.814505  -0.615069 
H  0.844726  1.06491   -1.77883   -0.00790954  0.27426    0.423984 
H  2.0358    1.65117   -4.22099    0.01986    -0.0586323  0.214182 
H  2.62456   0.564178  -6.32747   -0.0894811  -0.201137   0.290197 
H  2.3576   -3.26736   -4.40392   -0.0528658  -0.29649   -0.23008  
H  1.72949  -2.20225   -2.33154   -0.0157572   0.104798  -0.245076 
H -0.307832  1.01787    0.0931968  0.0509735   0.145764   0.262984 
H -0.984719  1.96232    2.23515   -0.112725    0.105527   0.0887498
36
Energy=-233.057622675 Properties=species:S:1:pos:R:3:forces:R:3
C  3.16544   -0.708478   5.50711  -0.278291   0.0209506   0.211187 
N  2.25335   -1.35171    4.59522  -0.448551  -1.32444     1.05586  
C  1.32251   -2.32571    5.18006   0.235711   0.553153   -0.453011 
C  2.07569   -0.886827   3.33936  -0.136801   0.680618   -0.85778  
C  2.64135    0.351359   2.91641   0.0977262 -0.75679     0.44504  
C  2.51785    0.794504   1.62283  -0.214296  -0.150454   -0.768754 
C  1.79356    0.0665249  0.66998  -1.8171    -1.66149     0.639483 
C  1.42822    0.328215  -0.706624  1.29246    1.49387    -0.893648 
C  0.358996   0.228673  -1.52511  -0.0594451 -1.33543     1.6947   
C  0.230064   0.586601  -2.90933   0.551603   0.653197   -0.451232 
C  1.30037    0.56759   -3.81488   0.205063   0.242304    0.208642 
C  1.17665    1.10034   -5.08     -0.543835   0.082953   -0.646235 
C -0.0579489  1.62192   -5.49214   0.087645  -0.15299     1.01775  
N -0.217244   2.18323   -6.7906    0.0672113  0.933795   -0.993113 
O -0.239137   1.41326   -7.72982   0.0594335 -0.0620042   0.129567 
O -0.302868   3.40182   -6.91057  -0.0501457 -0.948263    0.445438 
C -1.14929    1.61403   -4.60689   0.580373   0.146919   -1.19132  
C -0.991916   1.10903   -3.35867  -0.0758312 -0.57103     0.992348 
C  1.2469    -1.16465    1.09562  -0.144763   0.16814     0.0522775
C  1.33697   -1.62199    2.37839   0.651792   0.381774    0.311666 
H  4.09304   -0.510828   5.00456   0.644503  -0.127948   -0.257354 
H  3.38019   -1.28516    6.42842  -0.416357   0.148579   -0.671556 
H  2.75084    0.257392   5.75302  -0.124697   0.508342    0.653669 
H  1.85683   -3.04484    5.782     0.25515   -0.168774    0.160162 
H  0.552951  -1.85571    5.80112   0.136149   0.210765    0.0321614
H  0.808994  -2.84677    4.37949   0.0169402 -0.122113    0.199685 
H  3.22824    0.953534   3.61407  -0.311254  -0.25538    -0.325396 
H  3.00411    1.71569    1.36473  -0.0374238  0.313128   -0.207515 
H  2.30454    0.79156   -1.10664   0.457353   0.712508   -1.03946  
H -0.53062   -0.261622  -1.12668  -0.0587233  0.309556    0.12483  
H  2.275      0.192995  -3.52472  -0.207788  -0.0541592   0.134141 
H  2.01405    1.10148   -5.77683  -0.241335   0.00214243  0.22782  
H -2.10769    1.9661    -4.93082  -0.187175   0.234827   -0.13569  
H -1.84414    1.11314   -2.68878   0.124657  -0.0217709   0.031574 
H  0.756535  -1.76521    0.336689 -0.0828074  0.0318227   0.246799 
H  0.905836  -2.57192    2.63125  -0.0271521 -0.116304   -0.12274  
36
Energy=-232.608451459 Properties=species:S:1:pos:R:3:forces:R:3
C  0.789817  -3.53382  -4.64944   0.0852067 -0.321416    0.0525905 
N  0.826492  -3.63283  -3.21201  -0.416876  -1.2817      0.237009  
C  0.932256  -4.98016  -2.63711  -0.308244   0.515866   -0.523868  
C  1.02659   -2.54144  -2.4415    0.308311   0.947624    0.295262  
C  1.38758   -1.28476  -3.00929  -0.334557  -0.625976    0.0592203 
C  1.52734   -0.159044 -2.23584   0.133734   0.366045    0.682206  
C  1.36074   -0.205678 -0.845683 -1.4588    -1.73655     1.77705   
C  1.40871    0.787164  0.210278  0.843915   1.97818    -1.03447   
C  0.975682   0.98785   1.47332  -0.978364  -2.59503     1.50118   
C  1.17478    1.99213   2.51913   0.641893   1.14796    -2.13632   
C  0.808015   2.11242   3.86707  -0.416639  -0.788744   -0.522261  
C  0.959806   3.30202   4.54638   0.348261   0.725633   -0.143846  
C  1.54321    4.399     3.89644  -0.384357  -0.77115    -0.438542  
N  1.70596    5.64348   4.56821  -0.38317    0.989245    0.783058  
O  2.83964    5.98118   4.84426   0.0236334 -0.0436986  -0.222508  
O  0.712171   6.30256   4.85923   0.564626  -0.758581   -0.314411  
C  1.94889    4.28109   2.55619   0.235667   0.62621     1.10711   
C  1.76225    3.10754   1.90365   0.298055   0.285722    0.0184276 
C  0.991599  -1.45273  -0.293958 -0.0308603 -0.179229   -0.152152  
C  0.863751  -2.59224  -1.03419  -0.0357459  0.137443   -0.660821  
H  0.419422  -2.56574  -4.92816  -0.51171    0.318931   -0.156524  
H  0.173476  -4.30477  -5.15269   0.344663   0.254008    0.617506  
H  1.8089    -3.57349  -5.00323   0.49133   -0.318362   -0.571851  
H  1.34852   -4.92747  -1.64266   0.164192  -0.0380031   0.0883606 
H -0.0342177 -5.49185  -2.58289  -0.0835382  0.199658   -0.0356087 
H  1.57883   -5.58934  -3.25918   0.213826  -0.0534662  -0.168212  
H  1.51661   -1.18737  -4.08987   0.0367616  0.00917871  0.548281  
H  1.76053    0.76142  -2.73585   0.127981   0.345504    0.00505659
H  1.95252    1.58458  -0.249115  0.532577   1.074       0.0404044 
H  0.403045   0.183828  1.93829  -0.182608  -0.404616   -0.308555  
H  0.334226   1.29343   4.39547   0.101224  -0.0850534  -0.160402  
H  0.657923   3.39992   5.58853   0.0575458 -0.078643   -0.349471  
H  2.43915    5.099     2.06825   0.025142   0.370397   -0.0530378 
H  2.07939    3.03563   0.869581 -0.10312    0.127157    0.301624  
H  0.783623  -1.46895   0.770743  0.141863  -0.244764   -0.229095  
H  0.571007  -3.50501  -0.551126 -0.0918219 -0.093765    0.0676087 
36
Energy=-233.34119129 Properties=species:S:1:pos:R:3:forces:R:3
C  4.09119    3.54609   -3.63211   0.913121  -0.224849  -0.147324 
N  3.06715    2.56132   -3.79152  -0.0478006 -0.131104  -1.30994  
C  2.38822    2.43901   -5.08896   0.560884   0.209681  -0.134483 
C  2.68264    1.71179   -2.7829    0.0303031 -0.247994   0.617456 
C  2.36717    2.25877   -1.51883  -0.539783  -1.35524    0.19959  
C  1.86437    1.44639   -0.501089  0.609461   0.19688   -0.477142 
C  1.70607    0.0569848 -0.70949  -0.990419   0.881533   1.00821  
C  1.01074   -0.804374   0.227933  0.1761     0.105582   0.538601 
C  0.603539  -0.502332   1.48244  -0.137565   0.815398  -0.399094 
C -0.0172115 -1.37936    2.45203  -0.0884922 -0.383145  -0.317995 
C -0.677875  -2.60961    2.20919  -0.166818   0.555152  -1.68888  
C -1.2933    -3.34795    3.19059   0.630766   0.932683   0.0360863
C -1.12028   -2.88943    4.50353   0.401993   0.681938  -0.620391 
N -1.69138   -3.62718    5.55002  -0.57434    0.165461  -0.775071 
O -2.42598   -4.53528    5.22461  -0.219484  -0.645701   0.373995 
O -1.48273   -3.24899    6.66908   0.118438  -0.0877624  1.41994  
C -0.468381  -1.6667     4.8046   -0.232758  -1.54062    0.0915583
C  0.0581999 -0.943645   3.76765   0.268553   0.986999   1.12856  
C  2.07654   -0.445547  -1.93571   0.259603  -1.3675    -1.03096  
C  2.59422    0.305361  -2.95157   0.449379   1.20723   -0.272161 
H  4.86123    3.38034   -4.42706  -0.552618   0.421362   0.265259 
H  4.63556    3.41819   -2.69788  -0.153376  -0.331384   0.205205 
H  3.76017    4.58076   -3.6105   -0.305985   0.189308  -0.442867 
H  3.0046     2.50498   -6.05136  -0.314547  -0.0311602  1.57468  
H  1.88132    1.49036   -5.06927  -0.136143  -0.40572   -0.233201 
H  1.60461    3.20026   -5.14244   0.0944853  0.219885  -0.156055 
H  2.38102    3.31565   -1.38008   0.225907   0.410649   0.0526067
H  1.63738    1.9103     0.457246 -0.0705803 -0.231941  -0.310065 
H  0.854221  -1.81432   -0.107536  0.0841761 -0.26749   -0.141556 
H  0.699133   0.550947   1.83571   0.137345  -0.966681  -0.218531 
H -0.84147   -2.89961    1.14503   0.317531   0.150308   0.911936 
H -1.8825    -4.2042     2.91746   0.0536915 -0.152165   0.323251 
H -0.358369  -1.46738    5.87297  -0.0489744  0.351152  -0.532968 
H  0.53918    0.0215075  4.00636  -0.237744  -0.606321  -0.243002 
H  1.98305   -1.51141   -2.168    -0.0402405  0.212235   0.450367 
H  3.01192   -0.168153  -3.84521  -0.47407    0.28335    0.254403 
36
Energy=-232.694743035 Properties=species:S:1:pos:R:3:forces:R:3
C -2.05087   0.874148 -4.7801     0.278127   -0.127954  -1.07127  
N -1.6436   -0.275678 -4.03445    0.521516   -1.35864   -0.289156 
C -2.14033  -1.6198   -4.36353    0.188712    0.259096  -0.824117 
C -0.77008  -0.199824 -2.97705    0.558981    0.486986   0.644776 
C -1.01859   0.747675 -1.95869    1.11756    -0.939827   0.583187 
C -0.221833  0.781498 -0.813008   0.509899    0.0261596 -0.147404 
C  0.871838 -0.104255 -0.677908  -0.069206   -0.978182   0.690103 
C  1.7592   -0.466102  0.44659   -0.70193     2.41429    1.07011  
C  2.13326   0.506125  1.31011   -0.40838     0.0697134 -0.125556 
C  2.97367   0.375483  2.48178    0.155292   -0.381226   0.20908  
C  3.40901  -0.820828  3.1049    -1.45234    -0.697887  -1.05008  
C  4.12625  -0.849714  4.27612   -0.281763    1.04365   -0.413323 
C  4.53883   0.393504  4.7743    -1.14008    -0.197633  -1.11112  
N  5.29801   0.392545  5.95343   -0.398534    0.660359   0.827206 
O  4.72029   0.107719  6.9807     0.197769   -0.355783   0.155605 
O  6.4294    0.779689  5.85902    1.09116     0.152487   0.219054 
C  4.13368   1.6211    4.19161    1.35134    -1.1946     0.862414 
C  3.35616   1.57535   3.06523    0.00581601  1.35491    0.0766418
C  1.11388  -0.974311 -1.71609    0.500539   -1.2445    -1.34088  
C  0.377293 -1.02755  -2.86432   -0.997166    0.647788  -0.827584 
H -2.13178   0.572304 -5.85469   -0.316449    0.255857   0.698261 
H -1.29408   1.65692  -4.77566    0.377106   -0.108445   0.254006 
H -2.95435   1.37223  -4.4392    -0.512344   -0.28626    0.0381765
H -1.42066  -2.50705  -4.43674   -0.519561    1.60202    0.231243 
H -2.89559  -1.84869  -3.63246   -0.327795   -0.490942   0.470763 
H -2.66173  -1.53393  -5.32123    0.16097    -0.178522  -0.0458579
H -1.89827   1.34864  -1.99691   -0.224081    0.353607  -0.145266 
H -0.448461  1.52982  -0.0555097  0.0969022  -0.341771  -0.0216706
H  2.08852  -1.4668    0.663799  -0.112169   -0.129136  -0.617493 
H  1.75745   1.54249   1.14264    0.406162   -0.919048   0.0311107
H  3.0048   -1.78035   2.70585    0.532507    0.801786   0.234023 
H  4.31397  -1.79154   4.75845    0.282445    0.0952582  0.155318 
H  4.57862   2.50578   4.65271   -0.549665   -0.0941339 -0.346135 
H  3.02046   2.53483   2.63333    0.201205   -0.651494   0.19688  
H  1.94363  -1.68782  -1.6816    -0.134454    0.397352   0.264137 
H  0.705981 -1.63006  -3.71651   -0.388087    0.054671   0.464823 
36
Energy=-231.097618548 Properties=species:S:1:pos:R:3:forces:R:3
C  4.80216   4.67938  -0.254312   0.662276   0.160843    0.646219 
N  4.65449   3.36818  -0.804571   1.11639    0.264356   -0.827302 
C  5.37499   3.02874  -2.03948    0.267744   0.395341    0.151466 
C  3.86177   2.40287  -0.233044  -0.493883  -0.402597    0.499328 
C  2.5292    2.73117   0.103165   0.156451  -1.17847     0.306005 
C  1.6571    1.75114   0.580162   1.1673     0.906512    0.110293 
C  2.11011   0.425986  0.774281  -3.81708    1.12704    -3.43385  
C  0.801312 -0.472518  0.586148   1.86265   -1.4795      1.84431  
C -0.173342 -0.984379 -0.200533   2.75703    1.38614    -1.08513  
C -1.07987  -2.0937    0.0365049 -0.534626  -0.473849    1.21649  
C -0.805666 -3.38559   0.551088   1.85735    0.806309   -0.732717 
C -1.77254  -4.33588   0.772721  -0.691458   0.848837   -0.421809 
C -3.09768  -3.91762   0.59096    1.04357    1.1725     -1.05133  
N -4.14365  -4.82966   0.796338  -0.0897831 -0.640002    1.20334  
O -4.6427   -4.78147   1.90033   -0.577069  -0.0949216   0.0734284
O -4.38436  -5.6376   -0.0569761 -0.35883   -0.360452   -0.544374 
C -3.42998  -2.63761   0.0792795 -0.183189  -1.59665     1.06065  
C -2.40926  -1.76519  -0.189757  -0.851366   0.86614    -0.541859 
C  3.42923   0.159434  0.487441   0.441598  -1.85245     0.222086 
C  4.32391   1.08942   0.0418872  0.0971645  1.62836     0.117579 
H  5.89534   4.88229  -0.127158  -0.626522   0.151407   -0.360297 
H  4.39612   4.74547   0.753777  -0.158222  -0.374064    0.121602 
H  4.31013   5.48309  -0.795186   0.120797   0.101717   -0.545633 
H  6.3529    3.57117  -2.28434   -1.3869    -0.442167    0.880226 
H  5.57274   1.97302  -1.97941    0.357659  -0.414321   -0.148777 
H  4.69832   3.16248  -2.88839    0.0561423  0.244452   -0.155286 
H  2.14457   3.69631  -0.135637  -0.0252901  0.497896    0.0531079
H  0.640196  2.04992   0.828744   0.211342  -0.277407   -0.218782 
H  0.900132 -0.885778  1.57432   -1.02564   -1.07866     0.69209  
H -0.260907 -0.616682 -1.24957    0.0369596 -0.00944242  0.741368 
H  0.264597 -3.69055   0.620705  -0.894156   0.384908    0.185005 
H -1.48096  -5.33414   1.04364   -0.272711  -0.0746519   0.159453 
H -4.50223  -2.43176   0.0455041  0.522741   0.268324   -0.345197 
H -2.67346  -0.780709 -0.614998   0.274632  -0.554211    0.328918 
H  3.84999  -0.843327  0.614659  -0.463977   0.0684692   0.0284393
H  5.39129   0.857636 -0.0233645 -0.559098   0.0242851  -0.229064 
36
Energy=-231.750401201 Properties=species:S:1:pos:R:3:forces:R:3
C  3.4392     4.74916   2.4424     0.739927   1.34002    -0.0856856
N  3.20993    4.35206   1.08784    0.465085  -0.0943135  -1.30545  
C  3.34168    5.28253  -0.0430134  0.821344   0.220803    0.400748 
C  2.85514    3.06471   0.76574   -0.243385  -0.956781    0.216553 
C  1.7787     2.46475   1.45704    0.167344  -0.997937   -1.13535  
C  1.31316    1.20261   1.08441    0.618907   0.580271    0.311309 
C  1.94259    0.490096  0.0379484 -2.16736    0.207343    0.553093 
C  1.3386    -0.717079 -0.496781  -0.372954  -1.42701     0.010989 
C  0.239589  -1.39338  -0.089807  -1.49669    0.560643    4.02559  
C -0.460368  -2.71662  -0.23773    1.66982    0.200921   -2.23727  
C -0.966938  -3.80886   0.510161   1.35882    1.72874     1.6522   
C -1.37418   -4.99275  -0.0551527  0.033795   0.831821   -1.00894  
C -1.39556   -5.02899  -1.45595    1.02085    1.29318     0.236803 
N -1.81325   -6.19632  -2.1116    -0.7919    -0.599291    0.696668 
O -2.97829   -6.48474  -1.93935   -0.342617  -0.363178   -0.283384 
O -0.996027  -6.85761  -2.68926    0.416025  -0.359313   -0.738189 
C -0.901661  -3.96599  -2.25392   -1.17804   -1.44299     0.303353 
C -0.441563  -2.84279  -1.6198    -0.196378  -0.453021   -1.95371  
C  3.02215    1.08529  -0.573351   1.17274   -0.356426   -1.16088  
C  3.52691    2.30579  -0.227772  -0.134      0.964       1.01733  
H  3.69042    5.83949   2.42058   -0.526241  -0.705281    0.267748 
H  4.32178    4.27715   2.87103    0.373579  -0.367813   -0.0999487
H  2.64835    4.53886   3.15718   -0.446797   0.19447    -0.289047 
H  3.81866    4.94591  -1.02774   -0.580365  -0.10103     1.66125  
H  2.35027    5.64658  -0.247588  -0.565661   0.192565   -0.511318 
H  3.90979    6.14139   0.325798   0.156295  -0.0363165  -0.254514 
H  1.22874    3.02966   2.17459   -0.0648884  0.177713    0.408722 
H  0.483123   0.7782    1.64659    0.20847    0.0695623  -0.338162 
H  1.91096   -1.1502   -1.29793    0.340574  -0.311363   -0.215376 
H -0.405478  -0.939109  0.698144   0.87122    0.571197   -0.0499916
H -0.872452  -3.75501   1.61988   -0.225441   0.0261402  -0.881413 
H -1.62774   -5.82233   0.579228  -0.210495  -0.100547   -0.197211 
H -1.03515   -4.11117  -3.32832    0.439206   0.32221     0.325367 
H -0.0318352 -2.03059  -2.24613   -0.362224  -0.596991    0.407445 
H  3.55939    0.592282 -1.3901    -0.342989  -0.220448    0.270017 
H  4.47534    2.66058  -0.642359  -0.625574   0.00845382 -0.0193536
36
Energy=-230.982162468 Properties=species:S:1:pos:R:3:forces:R:3
C  5.64732   -0.987943   3.69489  -0.232071   1.28049    0.0586535 
N  4.53622   -1.70082    3.14529  -0.184144  -1.81882    0.827684  
C  4.28175   -3.08448    3.57078   0.110432   0.402881   0.684332  
C  3.64605   -1.15649    2.25188  -0.299316   0.88394   -0.515034  
C  4.14948   -0.522928   1.09355  -1.6357    -0.189768  -0.0794526 
C  3.27952   -0.0573798  0.106123 -0.848399   0.237667  -0.235718  
C  1.88066   -0.175148   0.274142 -1.84891   -2.01617   -0.408775  
C  0.525827  -0.269454  -0.524263  1.91414    3.55643   -2.27387   
C  0.0959837  0.940635  -0.950572  2.33437    2.52007   -0.457564  
C -0.766399   1.52348   -2.0101   -1.27048   -2.0157    -0.0173567 
C -0.629411   2.3322    -3.16602   1.94887    0.601531   1.54783   
C -1.66011    2.59599   -4.03499  -0.141689  -0.77106    0.982623  
C -2.85498    1.90279   -3.79885   0.683079   0.384054   1.01145   
N -3.93435    2.15895   -4.65835  -0.21731   -1.34109    0.34329   
O -5.02647    1.8218    -4.25367  -0.71908    0.312956  -0.187059  
O -3.67717    2.55632   -5.76054  -0.150298   0.744953  -1.02397   
C -3.04744    1.08094   -2.65947  -0.326951   0.497865  -1.5679    
C -1.99812    0.921326  -1.79413  -1.73144   -0.712915   0.168392  
C  1.42914   -0.748154   1.44085  -0.390057  -0.600283   1.92078   
C  2.24033   -1.19586    2.44352   1.48715   -0.0143626  0.855023  
H  5.27024   -0.261644   4.45823   0.427066  -0.510164  -0.00944323
H  6.11649   -0.363385   2.93641  -0.0132788  0.10163   -0.284525  
H  6.46184   -1.58967    4.08869  -0.423231  -0.360283   0.182482  
H  3.51661   -3.29655    4.39546   0.823461   0.705719  -0.8952    
H  3.99568   -3.62831    2.68778  -0.411819  -0.343546  -0.286596  
H  5.23978   -3.50561    3.88897  -0.151661   0.0526581  0.174167  
H  5.1985    -0.521003   0.903803  0.376668   0.198983   0.00224691
H  3.71164    0.426356  -0.768189 -0.254376  -0.223563   0.0545548 
H  0.0828787 -1.13564   -0.983109  0.482245  -0.429571   0.41022   
H  0.579337   1.85562   -0.535237  0.454083  -0.839838   0.21988   
H  0.318808   2.90844   -3.27621  -0.651262  -0.680936  -0.0316474 
H -1.51954    3.31734   -4.8191   -0.229568  -0.149123  -0.18702   
H -4.00761    0.560519  -2.63791   0.37845    0.222857   0.414051  
H -2.16394    0.303198  -0.89398   0.169915   0.361926  -0.634782  
H  0.359594  -0.871162   1.64006   0.269479   0.174229  -0.251321  
H  1.82581   -1.50073    3.40919   0.271635  -0.223634  -0.510432  
36
Energy=-231.763665138 Properties=species:S:1:pos:R:3:forces:R:3
C  2.55019    4.54281     -3.45048  -0.0652763  0.282891    1.4298   
N  1.78813    3.34008     -3.59256  -0.234026  -1.47198    -1.34974  
C  0.957535   3.10644     -4.78347   0.731061   0.108351   -0.535275 
C  1.81641    2.31518     -2.67842   0.370645  -0.297504    0.84305  
C  1.5577     2.60987     -1.32093  -0.0658495 -1.45331     0.0616675
C  1.46488    1.5841      -0.378725  0.430698   0.599941   -0.639482 
C  1.67249    0.239836    -0.764439 -1.44089    0.960823    1.7169   
C  1.35292   -0.826769     0.169672  0.344291  -0.83324     0.812837 
C  0.905137  -0.786654     1.44588  -1.1878     3.92324     2.82491  
C  0.619497  -1.62819      2.66161   0.794906  -1.79737    -2.57005  
C  0.281418  -1.57097      4.03688   0.748903   2.52322    -0.713006 
C  0.173107  -2.68069      4.83926   0.324015  -0.130034   -1.22875  
C  0.281552  -3.91913      4.19232   0.841284   0.896593   -0.472658 
N  0.198912  -5.08813      4.96437  -1.1205     0.024787   -0.639252 
O -0.233462  -6.05827      4.37951   0.16821   -0.921501    0.0727462
O  0.425551  -5.01034      6.13971   0.389559  -0.238574    1.054    
C  0.617548  -4.03562      2.81966  -0.911192  -0.55098     1.26192  
C  0.783711  -2.88496      2.09596   0.0903119 -2.44732    -0.236599 
C  1.97665   -0.000222336 -2.08476   0.44947   -1.34375    -1.00679  
C  2.1011     0.971438    -3.03567   0.0383227  1.34062    -0.0940054
H  3.32924    4.37774     -2.66421  -0.348608   0.00515336 -0.839582 
H  1.91758    5.32969     -3.04293  -0.325038   0.440378    0.147233 
H  2.97907    4.98074     -4.34763   0.136992  -0.629541   -0.296059 
H  0.654365   2.0485      -5.09866   0.788105   1.33707     1.04917  
H  0.0661648  3.69061     -4.63692  -0.77914    0.10952    -0.0574836
H  1.48612    3.56573     -5.62375  -0.0371491 -0.187073   -0.2504   
H  1.29576    3.60276     -1.03455   0.12075    0.458913    0.0808733
H  1.26648    1.85787      0.656087 -0.0363743 -0.248884   -0.330738 
H  1.58803   -1.79474     -0.236257  0.197677  -0.34585    -0.297364 
H  0.597743   0.196335     1.87317   0.516404   0.370932   -1.08012  
H  0.266064  -0.56478      4.51715  -0.233618  -0.760042   -0.420736 
H  0.038519  -2.55677      5.89825  -0.158462  -0.285479    0.0175498
H  0.610272  -5.0601       2.4407    0.306557   0.471196   -0.10626  
H  1.07344   -2.9828       1.03468  -0.306297  -0.123539    0.96157  
H  2.15132   -1.01566     -2.45508  -0.0357094  0.107885    0.47007  
H  2.49282    0.738613    -4.03047  -0.502235   0.104459    0.36005  
36
Energy=-229.286561562 Properties=species:S:1:pos:R:3:forces:R:3
C  0.797886  -1.56278   -5.79396   0.304273  -1.07935    -1.0059   
N  1.47455   -1.76059   -4.54952   0.202923  -0.985642   -0.458431 
C  2.37112   -2.90985   -4.36215   0.0281492 -0.0187625  -0.395913 
C  1.3004    -0.895554  -3.49678  -0.159752   0.599102    0.413653 
C -0.0151672 -0.57308   -3.09446   0.800314   0.860193    0.83122  
C -0.237093   0.210573  -1.9608    0.290047   0.0187087  -0.372595 
C  0.854392   0.72802   -1.22606  -0.722511  -3.81441     3.88199  
C  0.663552   0.437582   0.531624  0.121503   3.46789    -1.64335  
C  1.40755    0.252602   1.64655   3.82524   -0.718221   -2.04433  
C  1.53628    0.788908   3.02683  -2.54584    0.562773   -0.027013 
C  2.48116    1.49284    3.81464   1.31916   -1.40545    -1.99295  
C  2.21799    1.96013    5.07932  -1.10432   -0.503401   -0.55344  
C  0.894407   1.82673    5.52014   0.654464  -0.946091   -1.16489  
N  0.60032    2.30449    6.80596  -1.18603   -0.426971    0.378782 
O  0.313162   1.4779     7.64529   0.128516   0.0522315   0.303021 
O  0.536141   3.4957     6.93147   0.272977   1.01045     0.526659 
C -0.0916455  1.13283    4.7739    0.572287   1.21638     1.47561  
C  0.261229   0.627751   3.5509   -1.56931   -0.151215    0.80617  
C  2.11954    0.436981  -1.68224   1.74065    0.314249    0.296413 
C  2.38477   -0.304353  -2.79755  -0.608663  -0.15887    -1.31346  
H  0.907798  -2.51605   -6.36981  -0.52395    0.641364    0.387493 
H  1.28403   -0.813497  -6.41662   0.396266   0.390664   -0.0333556
H -0.239764  -1.24346   -5.75034  -0.146915  -0.33431     0.356703 
H  2.58839   -3.60508   -5.24529  -0.673284   1.39262     0.932043 
H  3.29968   -2.48862   -4.0192    0.755741  -0.133147    0.013113 
H  1.99485   -3.52434   -3.5392   -0.147346  -0.152144   -0.10801  
H -0.845431  -1.03978   -3.57333  -0.330081  -0.0241279  -0.322767 
H -1.26706    0.435832  -1.68956   0.297848  -0.216066    0.210025 
H -0.178663   1.10208    0.60999  -0.635236   0.151791    0.772986 
H  2.3205    -0.384093   1.57962  -0.176364   0.198715   -0.923853 
H  3.53352    1.51919    3.44701  -0.897665   0.204046    0.15639  
H  3.01698    2.37273    5.66779  -0.181152   0.196432    0.131362 
H -1.09038    1.15896    5.21558   0.287171  -0.427319   -0.370031 
H -0.503454   0.0637302  2.98788   0.518657   0.455738    0.326626 
H  3.01176    0.80443   -1.16487  -0.467585  -0.00225276  0.206428 
H  3.40066   -0.375331  -3.19781  -0.440185  -0.235592    0.323593 
36
Energy=-229.920869245 Properties=species:S:1:pos:R:3:forces:R:3
C -4.30252    0.594237  -2.28549  -0.346169   -0.850553  -1.65949    
N -2.95573    1.06785   -2.39047  -0.515206    1.61218   -0.233079   
C -2.61353    2.1631    -3.30842  -0.552233    0.117882   0.117153   
C -1.95716    0.550972  -1.60144   0.471617   -0.367777   0.672327   
C -1.7659    -0.848857  -1.57981   0.974234    0.701666   0.911153   
C -0.693226  -1.40643   -0.881915  0.603034    0.1567     0.201559   
C  0.190217  -0.579018  -0.151266  3.97019     1.34473   -2.02648    
C  1.9614    -0.404474  -0.153919 -2.43727    -2.9301     2.61362    
C  2.5884     0.0457043  0.957402 -2.60401    -0.301945   0.811318   
C  3.77268   -0.388981   1.70161   1.56466    -0.310029  -1.20002    
C  4.02704   -1.49309    2.55319  -2.31415     0.385037   0.147899   
C  5.26725   -1.78751    3.06528  -0.143674    0.962471  -0.675312   
C  6.32927   -1.00686    2.58916  -1.03959     0.479049  -0.43921    
N  7.62522   -1.28739    3.04459  -0.463423   -0.152578   0.728591   
O  7.71965   -2.17174    3.86871   0.587516   -0.354999   0.128945   
O  8.51335   -0.580494   2.6568    1.21479     0.298961  -0.274237   
C  6.13314    0.108746   1.73615   0.813401   -1.34243    0.614014   
C  4.85794    0.388996   1.323     0.917301    1.1377    -0.404775   
C -0.0625104  0.773582  -0.152319 -0.592765    1.828      0.551922   
C -1.11117    1.36089   -0.799782 -1.48869    -0.209561  -0.369315   
H -4.34943   -0.350597  -2.88338  -0.462663    0.148314   0.619253   
H -4.9878     1.2702    -2.79434   0.151342    0.286178  -0.12457    
H -4.73913    0.461395  -1.29943   0.620521   -0.165272   0.304      
H -3.4167     2.92835   -3.59093   0.732317   -1.31693    0.757635   
H -1.79059    2.68164   -2.84889   0.268655    0.511327   0.0556284  
H -2.22177    1.73389   -4.23509  -0.193947   -0.0181364 -0.202923   
H -2.35755   -1.47455   -2.20823  -0.386838   -0.274717  -0.000667221
H -0.586229  -2.48977   -0.89082   0.232485    0.268     -0.106078   
H  2.45378   -1.18013   -0.713336 -0.0558805  -0.0843266 -0.342977   
H  2.07414    0.80716    1.58912  -0.0801967  -0.559767  -0.382868   
H  3.14352   -2.04487    2.95101   0.725895    0.304936  -0.576303   
H  5.36448   -2.56245    3.80347   0.319721   -0.0658785 -0.108665   
H  7.0568     0.58647    1.4017   -0.579675    0.174192   0.0879988  
H  4.70875    1.27608    0.682173 -0.00210729 -0.628313   0.33057    
H  0.578382   1.47473    0.39211  -0.153044   -0.417551  -0.131003   
H -1.35051    2.41677   -0.641279  0.243856   -0.366466  -0.395615   
36
Energy=-229.316291973 Properties=species:S:1:pos:R:3:forces:R:3
C  3.53657  -4.73564  -2.80193   0.76086   -0.593883    1.46282    
N  3.66539  -3.33256  -2.54864   0.290263   1.53168    -0.631046   
C  4.88256  -2.5773   -2.88158  -0.0490376 -0.303584   -1.00251    
C  2.6295   -2.59141  -2.03433  -1.04246   -0.0101917   0.349222   
C  2.01697  -3.0221   -0.836046 -0.830205   1.15394    -0.369439   
C  1.0389   -2.23979  -0.219668  0.136126  -0.37741    -0.562687   
C  0.617786 -1.02671  -0.811303  2.89667    2.24841     4.08467    
C  0.482913  0.15005   0.468842 -2.6929    -0.672852   -2.25727    
C  0.800619  1.39343   0.897679  4.36058    1.54483    -1.89876    
C  0.279621  2.58702   1.65021  -2.16616   -2.36591     0.440696   
C  0.587656  3.91848   2.02609   2.39535   -1.21723    -0.742901   
C -0.23902   4.70134   2.7947   -0.441293  -1.09099    -0.469388   
C -1.49812   4.16069   3.08857   0.49867   -0.91906    -0.457183   
N -2.40639   4.92131   3.83843   0.886522   0.454122    0.120507   
O -2.16684   6.10813   3.90355  -0.420786   0.616238    0.186422   
O -3.27961   4.34027   4.42045  -1.12929   -0.212271    0.497073   
C -1.85984   2.83539   2.73728  -0.367568   1.52865     0.212274   
C -0.95606   2.08466   2.03375  -2.17328   -0.138958    1.02198    
C  1.19913  -0.669837 -2.00633  -0.0987511  1.47278    -1.08042    
C  2.14102  -1.41343  -2.65728   0.231176  -1.44193    -0.155938   
H  3.11777  -5.19672  -1.87219  -0.0409149  0.0753656  -0.88984    
H  4.52238  -5.18593  -2.9063    0.300431   0.107987    0.0397716  
H  2.99629  -5.06443  -3.68543  -0.511476   0.481634   -0.111226   
H  4.85935  -1.44074  -3.01651  -0.673512  -1.72049     0.365847   
H  5.59455  -2.81802  -2.1119    0.562947   0.198886    0.504625   
H  5.27458  -3.01435  -3.80447   0.12915    0.271847   -0.182569   
H  2.39579  -3.87733  -0.324637  0.0141752 -0.439898    0.107508   
H  0.592606 -2.61213   0.700837  0.221186   0.353409   -0.084856   
H -0.504131 -0.209864  0.699564 -0.560323   0.00838978  1.00084    
H  1.79532   1.81529   0.622118  0.106658  -0.982994   -0.784053   
H  1.62243   4.28004   1.82157  -0.860342  -0.205088   -0.0245869  
H  0.111831  5.65396   3.14734  -0.304872   0.108802    0.000202059
H -2.89157   2.57175   2.98071   0.508558  -0.29219    -0.0219666  
H -1.23293   1.04397   1.78848   0.0891547  0.92274     0.261093   
H  0.92183   0.25498  -2.52263  -0.122232  -0.089722    0.475402   
H  2.45509  -1.15896  -3.67408   0.0969333 -0.00506319  0.595689   
36
Energy=-229.846154483 Properties=species:S:1:pos:R:3:forces:R:3
C  7.15234  -0.332015   -0.545369   1.14534   -0.808199   1.44916  
N  6.07028   0.182494    0.237608  -0.90842    0.762036   0.790663 
C  6.26653   0.983521    1.45571    0.300512   0.317942  -0.518526 
C  4.76542  -0.047968   -0.124482  -0.945364  -0.340927  -0.645363 
C  4.35267  -1.37807    -0.363314  -1.20957    0.932374  -0.265772 
C  3.01196  -1.66793    -0.622249  -0.47661    0.23667    0.0588285
C  2.05742  -0.627303   -0.692107  -2.69318    0.555134   3.96587  
C  0.513288 -0.473579    0.230403   0.305181  -1.38075   -4.19036  
C -0.462961  0.406887   -0.0898114  1.7389     1.8352     1.2013   
C -1.94159   0.512574    0.073246  -0.18815   -1.62462    0.661653 
C -2.86726   0.882824    1.08071    2.18239    0.102957   1.00033  
C -4.20642   0.580971    1.02983    0.669933  -0.108704  -0.98358  
C -4.65833  -0.00819578 -0.158718   1.24647   -0.352388   0.412776 
N -6.01588  -0.352499   -0.248756   0.159799   0.645394  -1.11272  
O -6.37633  -0.772296   -1.32765   -0.724107  -0.534088  -0.150266 
O -6.72443  -0.0812044   0.680332  -0.875121  -0.191581   0.746516 
C -3.77761  -0.399044   -1.19903   -1.45251    0.844621   0.551393 
C -2.44271  -0.132993   -1.04858   -0.281647  -0.501563  -1.43292  
C  2.50902   0.659445   -0.508439   0.34309    1.73899   -0.322744 
C  3.81246   0.992739   -0.276487   1.47316   -0.393028  -0.360955 
H  7.51223  -1.24694    -0.0107768  0.0869122  0.0290954 -0.754613 
H  8.00573   0.343951   -0.528422   0.034664   0.394749   0.123981 
H  6.98685  -0.529108   -1.601     -0.745245  -0.0744607  0.259278 
H  5.67865   0.778174    2.4163     0.450226  -0.360676  -1.71484  
H  7.31693   0.89067     1.66857    0.446248  -0.0341903  0.468061 
H  6.10396   2.03025     1.18302   -0.158833   0.203374   0.301042 
H  5.03708  -2.18104    -0.210778   0.335646  -0.282486  -0.213104 
H  2.73984  -2.70645    -0.802721  -0.126706   0.233857   0.255696 
H  0.204575 -1.46177     0.522295   0.12331   -0.138302   0.526103 
H -0.170348  1.41983    -0.452663   0.210569  -0.731749  -0.26783  
H -2.45102   1.29308     2.03031   -0.331571  -0.178566  -0.851943 
H -4.82653   0.780307    1.88462   -0.268628   0.0222102 -0.189098 
H -4.27764  -0.792709   -2.08685    0.562801  -0.125834   0.297038 
H -1.75901  -0.465827   -1.8496    -0.362332   0.248104   0.549396 
H  1.8274    1.51527    -0.549751   0.0533088 -0.466522  -0.0324415
H  4.13739   2.03749    -0.29049   -0.120459  -0.474079   0.387981 
36
Energy=-232.896941945 Properties=species:S:1:pos:R:3:forces:R:3
C -2.32403   -1.50151      5.49945    0.23898    0.145598   0.04301  
N -1.49386   -1.86026      4.37764   -0.195089  -1.02901    0.365932 
C -0.336708  -2.6497       4.72747    0.093957   1.10009    0.110429 
C -1.56876   -1.19158      3.18068   -0.260557  -0.386324   0.334096 
C -1.67331   -1.93832      1.99739    1.05779    1.50173   -0.0856843
C -1.74483   -1.27203      0.790062   0.552804   0.467064   1.03375  
C -1.66755    0.129177     0.737839  -0.0129132  0.504378  -0.484331 
C -1.5253     0.908388    -0.482553   0.0404361 -0.323548   0.264616 
C -1.19346    0.316006    -1.63709    0.535528  -1.62584    0.346454 
C -0.969935   0.905518    -2.91271   -0.376009   0.550596   0.798869 
C -1.17104    2.28452     -3.11535    0.613673  -0.717539  -1.80709  
C -1.03627    2.76685     -4.40397    0.254849   0.24792   -0.115665 
C -0.562278   1.94532     -5.45322   -1.08557    0.158524   0.925886 
N -0.379362   2.51153     -6.74192    0.176427   1.24123    0.0897339
O -0.305975   3.74271     -6.81743   -0.137102  -0.973026   0.141467 
O -0.278252   1.77637     -7.698      0.0322493 -0.367534  -0.230822 
C -0.45103    0.563092    -5.2314     0.211111   1.33557    0.256357 
C -0.637559   0.0654605   -3.96171    0.118328  -0.370975  -1.18604  
C -1.62944    0.84151      1.93887   -0.695954   0.200768   0.240556 
C -1.62861    0.202205     3.15032   -0.484168  -0.32695   -0.643564 
H -2.86399   -0.623365     5.18137   -0.281041   0.309722   0.458616 
H -3.01952   -2.31305      5.60475   -0.651775  -0.443584   0.380785 
H -1.82903   -1.37354      6.50165   -0.0201033  0.160594  -1.08864  
H -0.429225  -3.61968      5.18243   -0.784055  -0.344439   0.0779971
H  0.0969003 -1.96104      5.41888    1.23137   -0.0408145  1.2325   
H  0.366499  -2.71733      3.93599    0.345444  -0.193351  -1.06897  
H -1.39935   -2.95931      1.96802   -0.446513  -0.878057   0.311297 
H -1.74938   -1.93579     -0.0237043 -0.19839   -0.107229  -1.2682   
H -1.57433    1.99324     -0.432609  -0.232333  -0.289272   0.220563 
H -0.992925  -0.788013    -1.58204   -0.364092   1.09085   -0.256774 
H -1.34949    2.99984     -2.36444   -0.451055   0.204147   0.822133 
H -1.31589    3.80784     -4.57671    0.424391  -0.312135  -0.240705 
H -0.153639  -0.000191544 -6.07176    0.218102  -0.796161  -0.547514 
H -0.542718  -1.00887     -3.84433   -0.0406667  0.209123   0.296737 
H -1.72076    1.9223       1.96001    0.303139  -0.100486  -0.305004 
H -1.72924    0.781482     4.0355     0.268808   0.198376   0.577224 
36
Energy=-231.295723929 Properties=species:S:1:pos:R:3:forces:R:3
C -6.85283   -0.178511    1.58847    0.327287  -0.589487   -0.513887  
N -5.59859    0.508889    1.77084   -2.25435   -0.26631     2.33961   
C -5.8136     1.90591     2.07275    1.67783    0.170336   -0.959174  
C -4.39888    0.00196272  1.33589   -0.286735  -0.012742    0.504358  
C -3.32398   -0.0510332   2.23617    0.12396    0.132072   -1.60125   
C -2.11363   -0.555858    1.80384   -1.05958    0.528039   -0.661634  
C -1.94216   -0.967774    0.472304   2.02081    3.10879    -0.047839  
C -0.477333  -0.752211   -0.059125  -1.33076   -2.6983     -0.575642  
C  0.3807     0.202617   -0.441325  -2.1156     2.60878     1.4238    
C  1.72795    0.198374   -0.943873  -0.865261  -0.708345   -0.413418  
C  2.35542    1.30535    -1.54725    0.729724  -1.57253     0.119349  
C  3.53023    1.07484    -2.23864    0.473608   0.00551045  0.157674  
C  4.16533   -0.188685   -2.21309   -1.32785    0.722837   -0.370287  
N  5.40478   -0.349655   -2.8859     0.782667   1.06109    -0.20166   
O  6.0503     0.672345   -3.14225   -0.682882  -0.827977    0.213148  
O  5.78687   -1.46614    -3.15468   -0.0349882 -0.338532    0.0122049 
C  3.47121   -1.28288    -1.67174    0.678819   1.23582     0.0387353 
C  2.2727    -1.07151    -1.02874    1.14687   -0.962091   -0.528128  
C -3.05108   -0.961407   -0.377173   0.55953   -0.829661   -0.21589   
C -4.27852   -0.530322    0.0516243  0.252568  -0.619517    0.923323  
H -7.21725    0.204666    0.648121  -1.17103   -0.0665544  -0.359033  
H -6.58115   -1.20922     1.45729   -0.207789  -0.768417   -0.158754  
H -7.6288    -0.154301    2.40278    1.08309    0.561243   -0.565296  
H -6.77347    2.33247     2.30318   -0.479669  -0.850271    0.00149193
H -5.44841    2.30294     1.15117   -0.0646781  1.66365    -0.864442  
H -5.11781    2.23403     2.80331    0.608127   0.335393    1.11396   
H -3.31277    0.542458    3.11136   -0.437572  -0.0747508   0.917345  
H -1.37119   -0.479224    2.54259    1.34094   -0.235288    0.227087  
H -0.268898  -1.78968    -0.308163   1.03333   -0.181767   -0.100695  
H  0.0284083  1.26093    -0.307253   0.0461302 -0.75442     0.0769113 
H  2.04993    2.30904    -1.46565   -0.841207   0.66426     0.0374034 
H  3.94342    1.90929    -2.80843    0.247249  -0.41288     0.300451  
H  3.97375   -2.20733    -1.74089    0.168953  -0.984103    0.0637686 
H  1.77585   -1.94983    -0.630413  -0.0438331  0.376401    0.0220467 
H -3.01086   -1.40778    -1.36512    0.395681   0.360637   -0.0464649 
H -5.11925   -0.662978   -0.58463   -0.493416   0.219088   -0.309171  
36
Energy=-232.580107816 Properties=species:S:1:pos:R:3:forces:R:3
C -5.97216   3.32765   -0.493334  -0.216351  -0.543463  -0.102526  
N -5.09524   2.51368   -1.29681   -0.0461558  1.52561   -0.310746  
C -5.65753   2.08915   -2.55716   -0.0975829 -1.01809    0.980243  
C -4.01069   1.88703   -0.734193  -0.0244854  0.312542  -0.284684  
C -2.76151   2.01021   -1.36117   -0.445357  -1.60598    0.777334  
C -1.66767   1.37904   -0.802753  -1.16618   -0.450432   0.255471  
C -1.8064    0.586737   0.348371   0.0579164 -0.330003   0.178445  
C -0.767271 -0.28071    0.881855   0.395473   0.113541  -0.444273  
C  0.310407 -0.597218   0.152178  -1.09165    1.77799   -0.727212  
C  1.44348  -1.36295    0.564721   0.533348  -0.141534   0.229597  
C  2.4729   -0.918646   1.41679   -0.209038  -1.67336   -0.738136  
C  3.54874  -1.7644     1.61329    0.172689  -0.511297   0.33825   
C  3.54967  -3.08598    1.10939   -0.323636   1.60588   -0.133929  
N  4.64503  -3.93094    1.42874    0.787823  -0.888184  -1.20735   
O  5.07492  -4.63929    0.512039  -0.514649   0.432247   0.731905  
O  5.12909  -3.90697    2.53774   -0.21132    0.264266   0.112344  
C  2.54763  -3.46323    0.200697   0.802319   0.38829    1.24531   
C  1.49974  -2.60501   -0.044116   0.748588  -0.932521  -0.420263  
C -3.05074   0.540061   0.98144    0.0997105  0.488553   0.494598  
C -4.13296   1.21592    0.483102   0.660231   0.491844  -0.134615  
H -5.33695   3.86594    0.192698  -0.166421   0.0856016  0.525375  
H -6.39643   4.02689   -1.18936   -0.390651   0.581118  -0.176284  
H -6.83729   2.81962    0.0158526  0.784039   0.0734185 -0.20417   
H -6.1359    2.77569   -3.2326     0.0963987  0.848163   0.265461  
H -6.37397   1.39942   -2.16818   -1.49679   -0.886229  -0.616655  
H -4.98002   1.49094   -3.11272    0.972143  -0.29433   -0.489882  
H -2.68382   2.30047   -2.37509   -0.065319   0.902246  -0.50528   
H -0.808486  1.4858    -1.39708    1.30071   -0.170239  -0.0501661 
H -0.92556  -0.76711    1.84111    0.0224763  0.372346  -0.0666954 
H  0.32881  -0.193611  -0.896091   0.250316  -0.479375   1.02256   
H  2.47095  -0.0267709  1.97531   -0.298285   1.01129    0.00405079
H  4.39882  -1.36595    2.17034   -0.233542  -0.505581   0.0105298 
H  2.64179  -4.4398    -0.185806  -0.208023  -0.810916  -0.538397  
H  0.753669 -2.94293   -0.755563  -0.0582657  0.322328   0.204677  
H -3.17634   0.0689625  1.95056    0.23019   -0.286734  -0.250413  
H -5.02233   1.25812    1.06318   -0.65066   -0.0690067  0.0255302 
36
Energy=-230.908272009 Properties=species:S:1:pos:R:3:forces:R:3
C  3.34943   0.11158     3.46234   0.12992     -0.459312  -0.0789896
N  2.08523  -0.579813    3.45217  -0.203918    -1.17251   -0.409971 
C  2.02413  -1.80142     4.23113   0.367987     1.51161    1.49279  
C  1.18308  -0.42443     2.42871   0.122661     0.412049  -0.392387 
C -0.157534 -0.159533    2.74698   0.723903    -1.10386   -1.46744  
C -1.07057  -0.00634018  1.72248   0.378656    -0.595528  -1.25522  
C -0.678284 -0.158495    0.382691  1.85688     -0.997164  -2.38522  
C -1.2111   -0.216128   -1.05568  -3.48373      0.784872   2.46557  
C -2.30612   0.554204   -1.09476  -0.381235     1.30682    1.71556  
C -3.37404   0.767346   -2.0276    0.000343068 -0.877408  -0.686397 
C -4.68261   0.337467   -1.73434   0.453291     0.826982  -1.67758  
C -5.59572   0.31734    -2.77221  -0.404381     0.339491  -0.48407  
C -5.28039   0.853378   -4.04253   0.95222     -0.762737   1.47059  
N -6.28533   0.888951   -5.04463  -0.902583    -1.27137   -1.29326  
O -6.50127  -0.168458   -5.64641   0.318317     0.997745   0.682626 
O -6.89452   1.91347    -5.25447   0.31188      0.0673683  0.212    
C -3.94695   1.19635    -4.31901  -1.73012      0.168128   0.566228 
C -3.01746   1.1668     -3.30425  -0.0760043   -0.0711156 -0.928382 
C  0.675474 -0.35719     0.10126   1.18533      0.399395   0.897817 
C  1.60905  -0.442131    1.10003  -0.530897     0.590732   0.172494 
H  3.4238    0.574139    2.49055   0.610623     0.21711   -0.140296 
H  3.24267   0.882439    4.20246   0.219817     0.672063   0.531063 
H  4.26888  -0.473613    3.7416   -0.982619     0.13059   -0.576427 
H  1.14441  -2.41475     4.31069  -0.529039     0.393981  -0.636591 
H  2.18644  -1.27401     5.14536  -0.080683    -0.737671   2.05741  
H  2.86741  -2.43753     4.13237   0.8989      -0.752024  -0.788221 
H -0.5441   -0.370006    3.70854   0.026982     0.455393   0.873215 
H -2.0484    0.117574    2.08484  -1.34537      0.256663  -0.359518 
H -1.06526  -0.977703   -1.81761   0.63905      0.318086   0.593842 
H -2.48451   1.19926    -0.192438  0.220536    -0.641347  -0.537108 
H -5.05317   0.0919809  -0.780494  0.233185    -0.453258   0.912111 
H -6.56865  -0.134288   -2.56942   0.138104     0.432158  -0.273766 
H -3.76782   1.52955    -5.3033    0.56762      0.336673  -0.770839 
H -2.00148   1.43838    -3.57068  -0.0852182   -0.111115   0.365255 
H  1.05287  -0.330763   -0.915489 -0.250346    -0.27683    0.0939843
H  2.63878  -0.463822    0.838476  0.629934    -0.334665   0.0391128
36
Energy=-229.119128015 Properties=species:S:1:pos:R:3:forces:R:3
C -5.50824   1.21499    3.52078  -0.138133   -0.117381 -0.561196 
N -4.0733    1.34252    3.56556  -0.502276    1.23366   0.147499 
C -3.61897   2.62412    4.07471   0.278815   -0.980543  1.87114  
C -3.23651   0.60841    2.76161  -0.353723   -0.377885 -0.137022 
C -2.15293  -0.060962   3.35027  -0.257977    0.483398 -1.59396  
C -1.30527  -0.797531   2.54675  -0.0323823   0.833926 -0.945903 
C -1.49274  -0.84142    1.15571   2.05638     3.5697   -2.87718  
C -0.240209 -0.429781  -0.074647 -1.59698    -4.34373   2.03664  
C -0.233632 -0.0344239 -1.35435  -2.29348     1.70348   2.74935  
C  0.686851 -0.404134  -2.38541   0.97546     0.353392 -0.297659 
C  1.86553   0.277795  -2.74437  -0.765522   -1.57823  -0.714239 
C  2.54489  -0.166909  -3.86331   0.277268   -0.422249 -0.453711 
C  2.16561  -1.35335   -4.53339  -0.761329    1.66794   0.921385 
N  2.95671  -1.783     -5.63107   0.767732   -1.74079  -0.647499 
O  3.54968  -2.86051   -5.51173  -0.706407    1.12676   0.0963642
O  2.98482  -1.113     -6.63859  -0.00412208  0.288636  0.214469 
C  0.943295 -1.9577    -4.19745   1.76648     0.432243 -0.0271531
C  0.231217 -1.4871    -3.11762  -0.0576358  -0.470208 -0.776544 
C -2.61837  -0.216977   0.613147 -0.824963   -0.569222  0.136727 
C -3.51068   0.460288   1.40145   0.00474461 -1.13832   0.480962 
H -5.75372   1.39442    2.48569  -1.21136     0.279161 -0.315277 
H -5.70709   0.184196   3.74729  -0.372707   -0.65229   0.0858952
H -6.13212   1.82397    4.23193   1.19063    -0.273361 -0.759057 
H -2.76963   3.1769     3.71492   0.272625   -0.429879 -0.876281 
H -3.40132   2.19961    5.03009   1.11399     1.12617   1.81446  
H -4.41009   3.3073     4.25612  -0.883887    0.582945 -0.401034 
H -1.79168   0.215325   4.30499  -0.284424   -0.227     0.939452 
H -0.496785 -1.19202    3.08856   1.22906    -0.694883 -0.0948584
H  0.386012 -1.2643     0.230711  1.08014     0.488232 -0.419243 
H -1.02218   0.71266   -1.64099   0.632583   -0.655098 -0.0299835
H  2.31873   1.0566    -2.20081  -0.155604    0.8201    0.617903 
H  3.38368   0.44009   -4.20927  -0.0625287  -0.532145  0.0327264
H  0.689528 -2.80124   -4.77708  -0.5806     -0.772158 -0.287887 
H -0.707127 -1.987     -2.90182   0.129421    0.267102  0.230412 
H -2.89131  -0.346319  -0.428811  0.477562    0.214534 -0.0041287
H -4.4163    0.808253   0.96783  -0.406837    0.504002 -0.155578 
36
Energy=-229.439755728 Properties=species:S:1:pos:R:3:forces:R:3
C -6.04239   -1.6806    2.55891   0.266924   1.06135   -0.0502097 
N -4.73984   -2.22973   2.27003  -1.00915    0.145773   0.850177  
C -4.14347   -2.96235   3.37305  -0.307526  -1.70387   -1.53181   
C -3.94591   -1.72312   1.27078  -0.191519   0.0209616 -0.344352  
C -3.4232    -2.60546   0.313199  0.540344   1.55829    0.409271  
C -2.62069   -2.10296  -0.69187   0.376772   0.722922   0.77544   
C -2.2915    -0.7384   -0.732931  4.32831    0.923935   2.57016   
C -0.610906  -0.202873 -0.881055 -4.09478   -0.712394  -3.23042   
C  0.201223   0.769321 -0.445992 -2.44693   -0.494078   2.26463   
C  1.19854    1.48612  -1.1645    0.194063  -1.06625   -0.511958  
C  1.53885    1.12869  -2.48344   1.03531    1.57506    0.643126  
C  2.58763    1.80541  -3.07795   0.235985   0.449094  -0.244749  
C  3.19611    2.91861  -2.45262  -0.790797  -1.81136    0.445438  
N  4.2214     3.60493  -3.15474   0.410334   1.84838   -0.749963  
O  3.90696    4.64397  -3.745     0.10106   -1.21839    0.664997  
O  5.35234    3.17588  -3.1139   -0.130787  -0.25875    0.0346696 
C  2.88627    3.19243  -1.11055  -0.111555  -0.0643045 -1.76051   
C  1.87994    2.48601  -0.491828  0.674991   0.487746   0.257357  
C -2.88206    0.119728  0.19777  -0.68743    0.343957  -0.305853  
C -3.73688   -0.347873  1.16055  -0.501787  -0.401907  -1.09647   
H -6.27024   -2.04097   3.54991  -0.747462   0.0467361 -0.00995648
H -5.85224   -0.624972  2.61253  -0.798667   1.05484    0.308373  
H -6.89414   -1.815     1.83622   1.13648   -0.50579    0.406082  
H -3.18931   -2.76816   3.8294    0.371531   0.998034  -0.326816  
H -4.09695   -3.85902   2.79499   1.10928   -1.95699    0.618766  
H -4.84497   -3.1716    4.14092  -0.629136   0.198772   0.729389  
H -3.3676    -3.64505   0.498897 -0.651304  -0.758641  -0.0869746 
H -2.23491   -2.86511  -1.30271   0.899077  -0.287645  -1.05115   
H -0.606177  -0.472632 -1.93416   1.22498   -0.109993  -0.175687  
H  0.0286195  1.11759   0.608059  0.227633  -0.207001  -0.872822  
H  1.02519    0.43767  -3.08844  -0.468841  -0.84802   -0.0267576 
H  2.92812    1.44012  -4.04868  -0.0624817  0.497148   0.182604  
H  3.42088    3.99563  -0.685105  0.266746   0.620954   0.74998   
H  1.68161    2.73432   0.545458 -0.190495  -0.240133  -0.166748  
H -2.78205    1.19706   0.11866   0.540073  -0.172633   0.0501304 
H -4.26189    0.352182  1.76349  -0.119245   0.264201   0.58263   
36
Energy=-230.542121355 Properties=species:S:1:pos:R:3:forces:R:3
C -3.90809   4.55239    2.10764    0.285427   0.0222708 -0.853199 
N -3.06      3.53689    2.68302   -2.59774    1.36383    0.815332 
C -2.58062   3.91473    3.9942     1.41582   -1.70217   -0.525375 
C -2.49696   2.54442    1.91917   -0.363509  -0.119864   0.197685 
C -2.66507   1.20987    2.31844    1.61298    0.830183  -0.87711  
C -2.09786   0.20733    1.55693    1.19693    0.30106   -0.906624 
C -1.32468   0.515312   0.425821   2.19624    1.99038   -1.83146  
C -0.367763 -0.0284777 -0.686543  -1.9225    -3.40157    2.82604  
C -0.88218  -1.20643   -1.06312   -1.02919    0.722698   0.0341794
C -0.2413   -2.22056   -1.8351     0.0342504 -0.0869482 -1.0626   
C  0.253259 -2.0469    -3.14216    0.225216  -1.59042    1.0651   
C  0.759362 -3.16045   -3.78653    0.507236  -0.53171   -0.0570169
C  0.922231 -4.39271   -3.11161   -1.27388    1.62008   -0.142703 
N  1.51026  -5.47449   -3.81809    1.69528   -1.03211   -0.105749 
O  2.74272  -5.56196   -3.80126   -1.35323    0.37574    0.0121868
O  0.7909   -6.27827   -4.36694   -0.185413   0.159437   0.0295945
C  0.345129 -4.54841   -1.84085    1.05103    0.399923  -1.3161   
C -0.211017 -3.45699   -1.21311   -0.0512836 -1.02583   -0.089996 
C -1.23333   1.84944    0.0219453 -1.17452    1.23004    0.461231 
C -1.847     2.85314    0.723598  -0.602892  -0.432042   0.0649823
H -3.89929   5.34976    2.83427   -0.621946   0.33922   -0.189112 
H -3.35401   4.86874    1.24375   -0.186467   0.853725  -0.866728 
H -4.94314   4.29818    1.74725    0.829445  -0.255608   0.7455   
H -2.74657   4.87031    4.45866   -0.5037     0.344771  -0.663882 
H -1.54027   3.78088    3.794      1.52413    0.411179   0.841532 
H -2.821     3.15585    4.6955    -0.576894  -0.733899   1.0635   
H -2.93695   0.965108   3.31066   -0.839793  -0.0372351  0.490836 
H -2.23202  -0.738704   1.99265    0.205731  -1.40617   -0.169147 
H  0.691794  0.164471  -0.834607  -0.659149   0.649085   0.233451 
H -1.93554  -1.41059   -0.730169   1.1266    -0.119845  -0.340194 
H  0.336924 -1.1316    -3.65462   -0.442604   0.928309  -0.160765 
H  1.02338  -3.04794   -4.83977    0.235076  -0.255731   0.395425 
H  0.447917 -5.50976   -1.41992   -0.133165  -0.710675   0.705706 
H -0.645297 -3.63108   -0.234304   0.0168742  0.350521  -0.150028 
H -0.777659  2.12566   -0.923025   0.213142  -0.120572   0.269589 
H -1.85989   3.8326     0.311621   0.146469   0.66996    0.0559275
36
Energy=-229.055675199 Properties=species:S:1:pos:R:3:forces:R:3
C -6.2154    2.40556    0.102271   0.242338  -0.19324    0.753621 
N -5.88665   1.06297   -0.311315   0.484507  -0.554135  -1.615    
C -6.90079   0.0402967 -0.186718  -0.430753   1.79245    0.51464  
C -4.57822   0.677577  -0.469241   0.254154   0.27236   -0.43048  
C -4.19611   0.0688955 -1.67432    0.792321  -0.186577   1.7615   
C -2.88272  -0.324776  -1.83785    0.781249  -0.724418   1.33868  
C -1.95049  -0.163396  -0.800077   1.59823   -1.25944    3.96587  
C -0.667658 -0.853864   0.22786   -0.161862  -0.0284588 -5.88207  
C  0.407659 -0.0583517  0.297481  -1.91401    1.00439    0.418745 
C  1.7756   -0.458008   0.383321   0.488243  -0.282447   1.26131  
C  2.37697  -1.08358    1.49245    0.901473   0.330204  -1.68807  
C  3.74097  -1.30285    1.43989    0.658303  -0.254328  -0.243182 
C  4.48288  -1.05577    0.261322  -1.56492    0.63647    0.85414  
N  5.86412  -1.38244    0.233653   1.70331    0.660053   0.796312 
O  6.61867  -0.646513   0.878597  -0.884356  -0.672498  -0.573315 
O  6.24306  -2.3529    -0.382289  -0.349353   0.085387  -0.136139 
C  3.86695  -0.359282  -0.791135   0.445027  -1.34267    1.0906   
C  2.51935  -0.0872328 -0.723892   0.771254   0.404424  -0.409519 
C -2.35059   0.504697   0.35963   -1.11127    1.60314   -0.133986 
C -3.63108   0.966024   0.514059  -0.0793128  0.436941  -0.796028 
H -7.21055   2.5856    -0.273426  -0.163956   0.634698  -0.249123 
H -6.26335   2.31246    1.17111   -0.308553   0.804348   1.14745  
H -5.50523   3.25129   -0.112722  -0.536206  -1.31567   -0.383995 
H -7.33221  -0.42643   -1.05415    0.250062   0.102497  -0.778205 
H -7.62012   0.673942   0.283781  -1.63738   -0.274495   0.271952 
H -6.69405  -0.713538   0.530574   0.790549  -0.849886   0.598844 
H -4.91243  -0.364994  -2.32003   -0.580212   0.398335  -0.719144 
H -2.73538  -0.828424  -2.7475     0.958793  -0.673553  -0.837107 
H -0.534806 -1.91934    0.0577914 -0.266505   0.106329   0.465058 
H  0.201371  1.04597    0.301887   0.511755  -0.935909  -0.413353 
H  1.87426  -1.46357    2.33523   -0.795379   0.129193   0.644946 
H  4.22056  -1.67062    2.34898    0.08006   -0.120024  -0.512254 
H  4.49273  -0.151705  -1.61409    0.203136   0.380165  -0.910399 
H  2.09281   0.454805  -1.56128   -0.228958  -0.109759   0.286686 
H -1.6364    0.788307   1.1254    -0.44177   -0.134578  -0.0159225
H -3.85736   1.57898    1.35211   -0.459999   0.130699   0.556949 
36
Energy=-232.050048647 Properties=species:S:1:pos:R:3:forces:R:3
C -0.626087 -5.79067  -0.266339  -0.544047   0.150608   0.596829  
N -0.131374 -4.58999  -0.89197   -0.326353  -2.91459   -1.56168   
C  1.08971  -4.86514  -1.61616    0.344592   2.20278    0.264612  
C -0.524614 -3.33208  -0.506632  -0.0923165 -0.449585  -0.252292  
C -0.951173 -2.42846  -1.49164    1.06606    0.578439   1.44937   
C -1.34399  -1.16052  -1.11118    0.714374  -0.43716    0.898055  
C -1.27539  -0.761013  0.233348  -0.0717884 -0.0505075  1.04103   
C -1.50155   0.559404  0.813796   0.145965   0.985434  -1.46465   
C -1.74641   1.5541   -0.0491195  0.368596  -1.28934   -1.85636   
C -1.93627   2.96332   0.0880623  0.613734   0.409835   1.24056   
C -0.845183  3.76519   0.474962  -1.70936    1.01689   -0.109179  
C -1.10723   5.07977   0.813414   0.0208873  0.51365   -0.295569  
C -2.38993   5.64692   0.63028    1.022     -1.13998    0.520272  
N -2.56116   7.02778   0.912624  -1.48765    0.377644   0.624836  
O -3.71131   7.39516   1.17543    0.821285  -0.240289  -0.357772  
O -1.60399   7.76835   0.925211   0.228543  -0.163937  -0.129061  
C -3.46576   4.79882   0.321373   1.32833    0.815743  -0.199162  
C -3.22179   3.47452   0.0362997 -0.68871    0.494495   0.104271  
C -0.908156 -1.7068    1.19354   -0.495643  -0.519774   0.140772  
C -0.582088 -2.99079   0.84517   -0.565775   0.196705  -0.504811  
H -0.224515 -5.74391   0.733874   0.0664513 -1.01253    0.734122  
H -1.69099  -5.66118  -0.215373  -0.800457  -0.244426   0.292473  
H -0.448974 -6.78373  -0.76461    0.303103   1.4023     0.240922  
H  1.57168  -5.82527  -1.66354   -0.696272  -0.455729   0.530638  
H  1.70994  -4.16967  -1.09466    1.84279    0.310637   0.0729266 
H  1.01811  -4.47797  -2.60129   -0.130084   0.145655  -1.37073   
H -0.70163  -2.56973  -2.50952   -0.355037  -0.585657  -0.743899  
H -1.57342  -0.556813 -1.93926   -0.502557   1.10944   -0.43027   
H -1.32794   0.790822  1.86171   -0.286432  -0.477731  -0.219779  
H -1.74635   1.27137  -1.1364    -0.305481   0.117161   0.930318  
H  0.166905  3.47709   0.466947   0.649487  -0.815718   0.184458  
H -0.282137  5.65905   1.23215   -0.412361   0.169664  -0.346055  
H -4.40481   5.27472   0.26111   -0.977893   0.0959639 -0.0995227 
H -4.08698   2.86177  -0.193774   0.348041  -0.172105  -0.00536077
H -0.983807 -1.49575   2.25498    0.194021   0.320586  -0.202531  
H -0.434988 -3.70887   1.61456    0.369948  -0.444565   0.282214  
36
Energy=-228.946294872 Properties=species:S:1:pos:R:3:forces:R:3
C -5.51901   -1.70638    3.01439   -0.236131   0.565958  -0.246549 
N -4.15204   -1.51696    3.43223   -2.36141   -0.202835   0.266933 
C -4.04467   -1.03545    4.79291    2.2044     0.300239  -0.85511  
C -3.15759   -1.39139    2.49374    0.0253166 -0.190792   0.153839 
C -2.00784   -2.1856     2.6203    -0.212395   1.60227   -0.846862 
C -1.0023    -2.06115    1.68217    0.259846   1.47645   -0.294855 
C -1.103     -1.12284    0.64221    0.612441   4.69953   -0.744475 
C -0.179317   0.313495  -0.0317712  0.958347  -5.55579    0.0559115
C -0.442512   0.820939  -1.24306   -1.85946   -0.50161    1.17606  
C  0.4959     1.22317   -2.23615    0.393189   0.989601   0.71947  
C  1.71836    1.8532    -1.93314   -0.30209   -0.407265  -1.846    
C  2.5004     2.27278   -2.99319    0.452163  -0.224547  -0.438949 
C  2.16893    1.94636   -4.32888   -0.718961   0.262326   1.61514  
N  3.0604     2.32433   -5.36714    0.0635067  1.4371    -1.32786  
O  2.71617    3.28666   -6.06163    0.138422  -0.99503    0.62063  
O  4.10511    1.73198   -5.5171    -0.172587  -0.137724   0.319668 
C  0.906964   1.39086   -4.59534    1.58817    0.219368   0.521177 
C  0.0969187  1.01995   -3.54615   -0.152829   0.295841  -0.967767 
C -2.28879   -0.396331   0.510234  -1.38111   -0.984588   0.11483  
C -3.32708   -0.555371   1.38943    0.0172093 -0.973467  -0.231146 
H -5.64464   -2.76479    2.8475    -0.452463  -0.344585  -0.536396 
H -6.08161   -1.4268     3.88543   -0.767007  -0.0517922  0.158964 
H -5.91054   -1.0787     2.16673    0.60048   -0.676361   0.50028  
H -4.83319   -0.57215    5.35857   -0.701409  -0.0118245 -0.651021 
H -3.26513   -0.329953   4.60605    0.757267   1.29404    0.974322 
H -3.5944    -1.78251    5.3968     0.195522  -1.05789    0.910842 
H -1.75289   -2.63731    3.54187   -0.284997  -0.8709     0.436276 
H -0.168306  -2.6528     1.9214     1.32723   -0.369255  -0.370166 
H  0.84383    0.0548204  0.229133   0.043854   0.684155   0.168315 
H -1.52956    0.905921  -1.51365    1.22505   -0.157835  -0.347816 
H  2.12838    1.97641   -0.971843  -0.225069   0.216742   0.984618 
H  3.38203    2.87055   -2.75426   -0.076071  -0.392707  -0.356155 
H  0.697723   1.23035   -5.61631   -0.569584  -0.279611  -0.775551 
H -0.868242   0.598009  -3.80574    0.110357   0.0167317  0.339107 
H -2.47773    0.227647  -0.356864  -0.0107414 -0.123844   0.54908  
H -4.25438   -0.0811756  1.1785    -0.488456   0.449899   0.251217 
36
Energy=-233.053543751 Properties=species:S:1:pos:R:3:forces:R:3
C  5.61212   -0.315678   3.7157    -0.986001    -0.375345    0.339635 
N  5.23334    0.68559    2.75106    2.20126      0.567916    1.5055   
C  6.17268    1.71062    2.36363    0.205234    -0.326255    0.0560564
C  4.05643    0.586458   2.06442   -1.84783     -0.583545   -1.08007  
C  3.92201   -0.214394   0.90731    0.728668     0.897259    0.0982609
C  2.70576   -0.317275   0.275901   0.270204    -0.214174   -0.821374 
C  1.57565    0.379807   0.696387  -0.394953    -0.138304   -0.267686 
C  0.311697   0.307992  -0.0295898 -0.000338505  0.390231    0.045274 
C  0.0623274 -0.406082  -1.14692    0.371633     0.130966    0.790589 
C -1.20673   -0.496133  -1.81492   -0.281733     0.0904226  -0.61387  
C -2.06263    0.601494  -2.00347   -0.0707961   -0.789363   -0.17713  
C -3.24272    0.455232  -2.69513   -0.225838    -0.13193    -0.289312 
C -3.56228   -0.778095  -3.23858    0.453908    -1.17951    -0.373234 
N -4.78901   -0.947857  -3.95305   -0.578643    -0.720701    0.252326 
O -5.59621   -0.0359424 -3.89929    0.13906     -0.0751503  -0.281798 
O -5.01197   -2.03529   -4.48276    0.302734     0.891819    0.215485 
C -2.69228   -1.88831   -3.12148   -0.506893     0.388623   -0.207761 
C -1.52794   -1.72471   -2.42077    0.152763    -0.29712     0.406755 
C  1.69257    1.18332    1.82832   -0.0842851   -0.16608     0.391004 
C  2.89942    1.24767    2.49653    0.181478    -0.194598    0.388473 
H  4.76145   -0.445035   4.4175     0.374589    -0.00651523 -0.0456384
H  6.52633   -0.196577   4.31812   -0.406297     0.661459   -0.612538 
H  5.70589   -1.2281     3.16477    0.260708    -1.20305    -0.117344 
H  5.65525    2.62992    2.53645    0.13698      1.18404     0.262043 
H  7.15416    1.67191    2.90262   -1.10545     -0.111593   -0.378203 
H  6.33883    1.65655    1.29342    0.436684    -0.0594147  -0.433911 
H  4.84799   -0.555796   0.432655  -0.516658    -0.389859    0.319425 
H  2.64204   -0.903957  -0.643289   0.0669121    0.114382    0.355896 
H -0.45615    0.957575   0.416368   0.149521    -0.436741   -0.386668 
H  0.815773  -1.0714    -1.5616    -0.0555984    0.126579    0.206566 
H -1.78227    1.55962   -1.6659     0.276677     0.758157    0.473883 
H -3.95229    1.24649   -2.90389    0.243789     0.15264     0.261762 
H -2.927     -2.8433    -3.59202   -0.1114       0.414197    0.158032 
H -0.87765   -2.59015   -2.25561   -0.158094     0.442736   -0.175503 
H  0.825519   1.69423    2.25505    0.29329     -0.092561   -0.325489 
H  2.94655    1.77834    3.43226    0.0847143    0.280387    0.0605658
36
Energy=-232.311539162 Properties=species:S:1:pos:R:3:forces:R:3
C  0.900133  1.40194     5.56045   0.63017    0.42216   -0.806085  
N  0.154946  0.420227    4.81357   0.322712  -0.408895   2.50245   
C -0.887013 -0.34737     5.45253   0.054014   0.44042    0.213798  
C  0.31422   0.305456    3.46158   0.332359   0.159821  -2.29816   
C -0.374622  1.13418     2.54669  -0.388922  -0.763588   0.931877  
C -0.148031  1.01068     1.19689  -0.657128   0.0691995 -0.806247  
C  0.712328  0.0558896   0.660209  0.139582  -0.804811   0.421274  
C  0.816522 -0.223538   -0.775236  0.493872   0.703938  -1.32575   
C  1.92163   0.0696584  -1.49169   0.351591   1.40026    0.941456  
C  2.18955   0.0908641  -2.92637  -0.730973  -1.73149   -0.489406  
C  2.79487   1.02338    -3.7848   -0.299509  -0.805188   0.79072   
C  2.95985   0.737713   -5.1203   -0.0899073 -0.437739  -0.410697  
C  2.55775  -0.495961   -5.60499  -0.303517  -0.755277   0.486441  
N  2.71325  -0.776875   -6.99849  -0.36518   -1.18235   -0.744299  
O  2.23899   0.00820717 -7.80146   0.465671   0.020062   0.395951  
O  3.21074  -1.85934    -7.30438  -0.258263   0.886981   0.320207  
C  2.00271  -1.48203    -4.75482   0.474685   0.167054  -0.932574  
C  1.83758  -1.17433    -3.43137  -0.596274  -0.037025  -0.451184  
C  1.39092  -0.777552    1.54647   0.416683   0.274432   0.168762  
C  1.20612  -0.621109    2.90607   0.258016   0.31282    0.447261  
H  1.85989   1.58226     5.032    -0.355284  -0.138239   0.318228  
H  1.13053   1.24376     6.6257   -0.34801   -0.675597  -0.512629  
H  0.326529  2.30201     5.48507  -0.207832   1.27541    0.317341  
H -0.683329 -1.36082     5.18025  -0.0912965 -1.11596    0.322461  
H -0.950839 -0.214295    6.56318   0.304276  -0.0299952 -1.12231   
H -1.83977  -0.10023     4.99751  -0.5986     0.204395   0.126055  
H -1.22542   1.70173     2.93825   0.637756   0.246514  -0.288899  
H -0.729507  1.63026     0.510477  0.211551  -0.122778   0.134133  
H -0.100702 -0.58611    -1.26275   0.408715   0.375356   0.108069  
H  2.83428   0.395106   -0.998314 -0.283196   0.269274   0.654764  
H  3.17934   1.92731    -3.40316   0.146156   0.886675   0.421913  
H  3.43024   1.38609    -5.84933  -0.0856498  0.281311   0.3805    
H  1.73231  -2.46812    -5.13298   0.125395   0.403469  -0.0716138 
H  1.342    -1.89547    -2.77297   0.394068   0.301002  -0.289843  
H  2.13791  -1.4939      1.1947   -0.454014   0.17      -0.00459316
H  1.82078  -1.19094     3.58203  -0.0537178 -0.261624   0.150634  
36
Energy=-232.62910032 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92933    0.0994639 -0.406637   0.582715  -0.682358   -1.22895  
N  5.89185    0.635792  -1.25516    0.710468   0.923736    0.820794 
C  6.14709    1.36354   -2.47542    0.643711  -0.334475    0.577841 
C  4.5976     0.328329  -0.944007  -2.33564   -0.857005    0.576377 
C  3.98617   -0.876239  -1.36053    0.535012   0.804728   -0.580365 
C  2.69525   -1.16137   -0.985325  -0.404511  -0.510617   -0.550811 
C  1.91615   -0.284195  -0.234702  -0.764423   0.529128   -0.471361 
C  0.479376  -0.540127  -0.0646544  0.191819  -0.388099    0.992989 
C -0.350523   0.217527   0.682169   1.47737   -0.582949   -0.261422 
C -1.70581   -0.100892   1.0546    -1.36035    0.128512   -0.0969837
C -2.12784   -1.04094    2.00912    0.0763232  0.746213   -0.697688 
C -3.4679    -1.2357     2.25142   -0.63601    0.184744   -0.0976858
C -4.39893   -0.467575   1.57192    0.21442    0.715136   -0.567338 
N -5.79028   -0.6928     1.81371   -1.23174    0.659379   -0.579942 
O -6.23106   -1.81691    1.646      0.402037   0.306265    0.417931 
O -6.48662    0.291195   2.05797    0.66206   -0.772397   -0.0672947
C -4.00542    0.532095   0.650502  -0.72701   -0.386467    0.655827 
C -2.6678     0.703109   0.416016   0.182748  -0.14304    -0.375553 
C  2.49851    0.913227   0.174719   0.300841   0.0247412   0.413103 
C  3.81274    1.17962   -0.1554     0.321145  -0.10053     0.353726 
H  7.13925   -0.929778  -0.766494   0.172088   0.00405191  0.415226 
H  6.86373    0.0617517  0.692059  -0.848477   0.360183   -0.535974 
H  7.77893    0.699204  -0.65828    0.900711   0.272683    0.0983112
H  5.18252    1.66012   -2.82804   -0.450995   0.605751   -0.24612  
H  6.8445     2.2345    -2.37366   -0.571699  -0.638438    0.10466  
H  6.53413    0.666881  -3.21077    0.508221  -0.0667643  -0.49231  
H  4.49538   -1.44208   -2.14781   -0.131246  -0.178997    0.69048  
H  2.23161   -2.07612   -1.3614     0.111558   0.208918    0.13813  
H  0.157712  -1.51173   -0.468318  -0.0706663  0.53222     0.28226  
H -0.0357545  1.19162    1.04869    0.117477  -0.161823   -0.0785494
H -1.4211    -1.56535    2.58883    0.733852  -0.543392    0.313502 
H -3.88278   -1.9227     2.97878    0.443696  -0.129558   -0.0348429
H -4.74098    1.16572    0.154553   0.118008  -0.348532    0.224068 
H -2.34649    1.41932   -0.347501  -0.0706731 -0.23582     0.44878  
H  1.96807    1.60854    0.830511   0.152756  -0.221971   -0.43221  
H  4.28604    2.0517     0.262772   0.0444075  0.276842   -0.128602 
36
Energy=-232.178452272 Properties=species:S:1:pos:R:3:forces:R:3
C  6.17122   2.81191   -0.593074   -0.940444   0.410785  -0.423503 
N  5.47096   2.39444    0.596329    1.94107    0.231977  -0.356815 
C  5.86298   2.8554     1.9067      0.292421   0.251652  -0.489104 
C  4.33495   1.64431    0.48146    -1.98898   -1.25601   -0.351749 
C  3.06429   2.22555    0.267174    0.739611   0.200138   0.933524 
C  1.9564    1.42705    0.113824   -0.661288   0.466942   0.214158 
C  2.00822   0.0383142  0.206535   -0.322659  -0.068632   0.0208452
C  0.814843 -0.79678    0.114507   -1.00428   -0.432338   0.0131771
C -0.416062 -0.388226  -0.257612    0.543395   1.16159   -1.57009  
C -1.71408  -1.0078    -0.573513    0.649333  -2.41649    1.29691  
C -2.14975  -1.53496   -1.80037     0.325135   0.305862   1.08839  
C -3.23664  -2.37666   -1.85145    -0.79105   -0.408498   0.36803  
C -3.87595  -2.73143   -0.675032    0.204794   0.863954   1.51109  
N -5.03766  -3.56674   -0.674289   -1.16369   -0.710447  -1.22362  
O -4.82276  -4.76665   -0.684441   -0.152944   0.315839   0.322842 
O -6.15265  -3.06512   -0.8083      1.34481   -0.245644   0.466073 
C -3.42365  -2.26882    0.58378    -0.718429  -0.344979  -0.63416  
C -2.34698  -1.42417    0.612105   -0.28779    0.518066   0.136594 
C  3.2505   -0.551384   0.429199    0.175442  -0.114849  -0.308286 
C  4.37428   0.244808   0.530879    0.291036   0.108804  -0.307017 
H  5.48058   2.7152    -1.45712     0.387819  -0.0531634  0.385726 
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H  6.3331    3.85789   -0.436355    0.440067   0.976224  -0.323347 
H  5.70147   2.01833    2.55162     0.342789  -0.523827   0.828298 
H  6.91256   3.24182    1.97292    -0.954931  -0.514269  -0.267435 
H  5.16803   3.62217    2.2307     -0.0592828  0.639585   0.244346 
H  2.9777    3.30277    0.444381   -0.0689963 -0.373166  -0.616255 
H  0.980489  1.90385   -0.00202507  0.32675   -0.117424  -0.0163864
H  1.00175  -1.83479    0.42758    -0.330797   0.37647   -0.31922  
H -0.584779  0.630636  -0.597807    0.801898   0.507599   0.192054 
H -1.61412  -1.33591   -2.68584     0.49016    0.320444  -0.749115 
H -3.63039  -2.84279   -2.74635     0.305197   0.3341    -0.175809 
H -3.90156  -2.58957    1.50964     0.0414724  0.0653793 -0.400381 
H -2.02829  -0.996674   1.56857     0.0572106 -0.341091  -0.431799 
H  3.37158  -1.63776    0.434281   -0.178744   0.382883   0.148096 
H  5.34068  -0.226725   0.586996    0.169419  -0.0646082  0.23614  
36
Energy=-232.713647207 Properties=species:S:1:pos:R:3:forces:R:3
C  4.5108   -0.438738 -4.71075   0.343701  -1.11127   -0.149184 
N  4.69238  -0.802046 -3.32718   0.837016   0.301795  -0.0829625
C  5.98562  -1.08797  -2.75097  -0.0974746  0.0552095 -0.353901 
C  3.65485  -0.666893 -2.44873  -2.10091    0.640555   1.34887  
C  3.31538   0.575445 -1.8659    0.969225  -0.541402   0.0843532
C  2.23524   0.670205 -1.02159   0.280571   0.67165    0.57608  
C  1.46098  -0.429668 -0.660121  0.0966413  0.274321   0.435809 
C  0.367926 -0.274173  0.29529  -0.693018  -0.283644   0.221264 
C  0.272699  0.598173  1.32021   0.209826   1.02947   -1.25154  
C -0.843989  0.93978   2.18679  -0.560301  -1.78811    0.367986 
C -2.18198   0.845304  1.76995   0.483326  -0.0588105  0.764406 
C -3.20519   0.921182  2.6863   -0.362418  -0.037466   0.597824 
C -2.90285   1.05333   4.03154   1.31991    0.167438   1.03021  
N -3.9356    1.15359   5.01566  -0.913442   0.77787    0.123335 
O -4.92055   0.459575  4.83054   0.144957   0.0247621  0.191893 
O -3.84424   1.99693   5.90629   0.345007  -0.973581  -0.71932  
C -1.5647    1.08764   4.49131  -0.756486   0.242228  -0.0501988
C -0.561362  1.02103   3.5627    0.510397   0.687063  -0.186369 
C  1.78822  -1.6645   -1.21572  -0.34998   -0.0677517 -0.335413 
C  2.84021  -1.75384  -2.10593   0.0610302  0.0032021 -0.428377 
H  4.70002  -1.36703  -5.28986   0.0201331  0.397884  -0.211035 
H  5.09415   0.370346 -5.1776    0.223396  -0.0534567  0.682132 
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H  6.65809  -0.604621 -3.42689   1.02816    0.468272  -0.0278809
H  6.14696  -0.762059 -1.69122  -0.429561  -0.101472  -0.988332 
H  6.18087  -2.15071  -2.84232   0.165312  -0.524681   0.346678 
H  4.05806   1.37655  -1.94303  -0.664789  -0.0356836 -0.311671 
H  2.02507   1.63167  -0.547701 -0.0181155 -0.254992  -0.219141 
H -0.406742 -1.0353    0.119219  0.106528   0.401393   0.426316 
H  1.02578   1.3687    1.46663   0.554709  -0.433466  -0.138841 
H -2.41288   0.658823  0.758779 -0.0843948  0.0097687 -0.93128  
H -4.2611    0.840286  2.45902   0.161424   0.0473593 -0.360479 
H -1.33311   1.14373   5.55513  -0.253684   0.0256921 -0.355431 
H  0.478396  1.12089   3.89145  -0.398382  -0.28689   -0.189255 
H  1.17394  -2.55034  -1.03451   0.253228   0.34112    0.140182 
H  3.0105   -2.68688  -2.61569   0.187795  -0.213403   0.0764196
36
Energy=-232.519617357 Properties=species:S:1:pos:R:3:forces:R:3
C  5.19098    3.31142  -2.63906   1.17031    1.2215     0.502713 
N  4.82708    3.08623  -1.26011   0.354787   0.662869  -0.307287 
C  5.28126    3.89254  -0.151687  0.199228   0.0108389 -0.83173  
C  3.85781    2.157    -1.00818  -1.97977   -1.718      0.275283 
C  2.48028    2.45035  -1.12932   0.908611   0.556496   0.642291 
C  1.54316    1.46982  -0.908154 -0.635288   0.36734    0.356455 
C  1.8815     0.177365 -0.51451  -0.11508    0.803624   0.233562 
C  0.802945  -0.762511 -0.211835 -0.22229   -1.14244    0.455933 
C -0.0921151 -0.734058  0.79741   1.82314    0.60835   -0.923187 
C -1.06123   -1.75271   1.1094   -1.17834   -0.602779   0.157632 
C -0.799164  -3.03272   1.62494  -0.498871   0.840885  -0.355334 
C -1.83007   -3.90842   1.87547  -0.758046  -0.157993   0.316076 
C -3.13509   -3.50231   1.6506   -0.806356   1.36343   -0.615465 
N -4.23625   -4.38581   1.87885  -0.289369  -1.21194   -0.443803 
O -4.17245   -5.06946   2.88612  -0.164585   0.182508  -0.111959 
O -5.1063    -4.50659   1.01791   0.775817   0.604728   0.847438 
C -3.43758   -2.19796   1.19195  -0.128587  -0.821982   0.19322  
C -2.39713   -1.34537   0.938973  0.156153   0.189635  -0.41074  
C  3.23419   -0.12654  -0.378609 -0.130094  -0.378492  -0.380049 
C  4.18074    0.841289 -0.651514  0.194233   0.192622  -0.391132 
H  5.70459    4.29586  -2.63946  -0.227702  -0.370661  -0.327566 
H  4.47245    3.30978  -3.47367  -0.438959  -0.06951    0.933024 
H  5.93299    2.57032  -2.85126   0.718689  -0.592892  -0.755391 
H  4.40446    4.06312   0.435545 -0.330474   0.0943703  0.999732 
H  6.1191     3.46467   0.456806 -0.594898   0.0961518 -0.503905 
H  5.57077    4.86012  -0.54648   0.385974   0.22167    0.046707 
H  2.2039     3.50841  -1.18781  -0.0724202 -0.508765  -0.512259 
H  0.48521    1.73643  -0.961307  0.267829  -0.133497  -0.0523348
H  0.859902  -1.61839  -0.900789 -0.336368   0.0171344  0.52879  
H -0.164183   0.130572  1.45277   0.222887   0.0488001 -0.16271  
H  0.18449   -3.31392   1.87776   0.935902  -0.217449  -0.0274225
H -1.72395   -4.90424   2.28806   0.388279   0.108744  -0.0903415
H -4.46871   -1.86859   1.06242   0.313627  -0.300527   0.0264808
H -2.60653   -0.358418  0.513256  0.155411  -0.349595   0.346453 
H  3.56871   -1.14157  -0.149036 -0.250106   0.367955   0.105802 
H  5.22092    0.563026 -0.655237  0.186719   0.0168652  0.235023 
36
Energy=-232.909894895 Properties=species:S:1:pos:R:3:forces:R:3
C  5.7612    3.61319    0.687763  -0.0639241   1.53949    0.164673 
N  4.43096   3.72496    0.139445   0.854747    1.0577     0.161714 
C  3.9643    4.90389   -0.550738   0.736747   -0.121349   0.202699 
C  3.64885   2.60539    0.103523  -1.12814    -2.22668   -0.194357 
C  3.78252   1.62245   -0.903595  -0.195536    1.08541   -0.0783931
C  3.00277   0.49127   -0.872644   0.0485704  -0.382601  -0.701075 
C  2.02705   0.273402   0.0970865 -0.679141    0.199581  -0.156368 
C  1.12794  -0.873434  -0.078081   0.0730675  -0.63374    0.691708 
C -0.210342 -0.89682    0.0921375  0.175027    0.854172  -1.01691  
C -1.14374  -1.98515   -0.114042   0.726199   -0.999346   0.846568 
C -0.781117 -3.14881   -0.812121  -0.67942     0.0677906  0.566569 
C -1.60402  -4.25116   -0.805745  -0.297745   -0.350628   0.141223 
C -2.77808  -4.2172    -0.0715962 -0.858318    0.812163   1.0468   
N -3.65957  -5.34285   -0.0530886 -0.707798   -0.159314  -0.662286 
O -3.1966   -6.40325   -0.436827  -0.136051   -0.007977   0.254792 
O -4.84419  -5.16983    0.228961   1.09999    -0.0312628  0.0796105
C -3.14185  -3.08371    0.693956  -0.0447004  -0.5733    -0.400205 
C -2.31462  -1.99358    0.666068  -0.211446    0.749227  -0.375351 
C  1.87316   1.2373     1.09097    0.0146199  -0.107904   0.262692 
C  2.69113   2.34997    1.09354    0.439237    0.0936676  0.224829 
H  6.08419   4.66146    0.860119   0.103115   -0.529143  -0.058964 
H  6.58282   3.09149    0.172369  -0.569921   -0.012225  -0.532076 
H  5.64404   3.15884    1.64937    0.182848   -0.438642   0.776863 
H  3.02362   4.62275   -0.973583  -0.793684    0.237726  -0.088431 
H  3.88405   5.82732    0.0786716  0.0522402  -0.780582  -0.280048 
H  4.62723   5.08711   -1.38908    0.288747    0.517646  -0.307457 
H  4.3571    1.90166   -1.79308    0.135397   -0.499811   0.502946 
H  3.09297  -0.228209  -1.68958   -0.00807914  0.146907   0.243466 
H  1.70243  -1.80148   -0.216338  -0.527568    0.227328  -0.189185 
H -0.774314  0.0271859  0.194248   0.476433    0.237192   0.400599 
H  0.150792 -3.20823   -1.30057    0.719691    0.110841  -0.55369  
H -1.39789  -5.19348   -1.29839    0.253223    0.23975   -0.157132 
H -4.04299  -3.08068    1.30749    0.275455   -0.165062  -0.312936 
H -2.61541  -1.08106    1.19141    0.288185   -0.417834  -0.0638181
H  1.1806    1.08988    1.92375    0.106673    0.0113562 -0.461876 
H  2.64167   3.02816    1.92842   -0.14874     0.249456   0.0228094
36
Energy=-232.575303456 Properties=species:S:1:pos:R:3:forces:R:3
C -3.93393   2.78981   -0.395193  -0.0805847  -1.01358     0.303896 
N -2.79749   2.61911   -1.26463   -1.70662     0.859875   -1.62432  
C -2.62711   3.41519   -2.45746   -0.470234   -0.112722    0.235858 
C -1.7647    1.79657   -0.913649   1.62425    -1.41184     1.08578  
C -0.723953  2.21554   -0.0536248 -0.374714    0.521089   -1.06113  
C  0.270317  1.33776    0.306208   0.683042    0.536516    0.0515437
C  0.338476  0.0341661 -0.179445   0.255484    0.384829    0.293881 
C  1.461    -0.823768   0.189378   0.467596   -0.65991    -0.118888 
C  2.74346  -0.472098   0.417729  -1.5927      0.524798   -1.10317  
C  3.86634  -1.34465    0.671227   0.796945   -0.779817    0.912882 
C  4.71235  -1.98343   -0.250256  -0.508231    0.50615     0.835944 
C  5.73606  -2.79187    0.186612   0.37766    -0.235664    0.530849 
C  5.94996  -2.94041    1.54703   -0.489563    0.492715    0.650407 
N  7.00168  -3.80164    1.99118    0.511082   -0.359813    1.40922  
O  6.97641  -4.97052    1.64605    0.0910359   0.592168   -0.278538 
O  7.80467  -3.33902    2.79989   -0.612955   -0.258783   -0.772199 
C  5.156    -2.26076    2.50144    0.949007   -0.502097   -0.242212 
C  4.13618  -1.46929    2.04646   -0.430361   -0.203861    0.0246165
C -0.672502 -0.392394  -1.03767   -0.194063   -0.318418    0.336438 
C -1.70203   0.469952  -1.35948   -0.389941    0.120657    0.167699 
H -4.33277   1.77996   -0.162758  -0.120217    0.35207    -0.0283773
H -4.78294   3.4218    -0.699533   0.761623   -0.25492    -0.532031 
H -3.54442   3.19093    0.517071  -0.0361534   0.430336    1.06603  
H -1.74208   3.98473   -2.27023    0.970894    0.539064   -0.615456 
H -2.57071   2.85548   -3.4264    -0.00231648  0.206351    0.791494 
H -3.44184   4.12992   -2.49289   -0.231283   -0.0264541  -0.262068 
H -0.633765  3.29231    0.12448   -0.170593   -0.519466    0.484576 
H  1.08764   1.7021     0.93263   -0.295386   -0.147281   -0.0789027
H  1.146    -1.87776    0.20676    0.57905     0.280301   -0.0795912
H  3.03924   0.574126   0.432036  -0.248936    0.0455904  -0.15101  
H  4.60626  -1.80465   -1.28338   -0.324737    0.0824456  -0.910751 
H  6.4458   -3.30759   -0.448563  -0.342202    0.134344   -0.29604  
H  5.35941  -2.34414    3.56922    0.039515   -0.123998   -0.407886 
H  3.46475  -0.9947     2.76971    0.346855   -0.0775747  -0.370381 
H -0.71997  -1.42566   -1.39123    0.210847    0.389295    0.0479097
H -2.53511   0.0936453 -1.9285    -0.0430885   0.00761416 -0.296084 
36
Energy=-232.249968613 Properties=species:S:1:pos:R:3:forces:R:3
C  2.57776    1.0121     -5.53741   0.00188797  1.68202   -0.408791 
N  3.10397    1.47037    -4.27344   0.41656    -1.30611    0.553742 
C  4.05755    2.53973    -4.09006  -0.0625214  -0.286147  -0.678148 
C  2.55474    0.947454   -3.13707  -1.43863    -1.01662    2.11234  
C  1.36684    1.45978    -2.5672    1.05985     0.5681    -0.289407 
C  0.828305   0.871974   -1.44782  -0.311562    0.629544   0.457836 
C  1.42902   -0.202597   -0.796433 -0.147449    0.856212  -0.127852 
C  0.824891  -0.696037    0.440123 -0.0703804  -0.798926   1.11676  
C  0.66542   -0.0621262   1.62048   1.56907     0.275852  -1.32435  
C  0.240383  -0.585897    2.90544  -1.42612    -0.616262   0.305263 
C  0.955326  -0.836677    4.08817  -0.651167    0.377305  -0.839668 
C  0.314578  -1.33696     5.19792  -0.56172     0.0860699  0.321833 
C -1.05236   -1.55569     5.15115  -0.63186    -0.221366  -0.828908 
N -1.70262   -2.14632     6.28139  -0.927537    0.8955     0.83465  
O -2.63531   -2.90374     6.07534   0.507423    0.0615391 -0.0146844
O -1.38918   -1.72572     7.39388   0.162761   -0.611166  -0.786305 
C -1.8129    -1.25386     3.9963    0.032318   -0.390366   0.930779 
C -1.15495   -0.766554    2.89945  -0.0757786  -0.440462  -0.17625  
C  2.60688   -0.713211   -1.33726  -0.306296   -0.479916  -0.014622 
C  3.12259   -0.159087   -2.49231  -0.132894   -0.0649273 -0.423847 
H  1.79579    1.74141    -5.83664  -0.111434   -0.344029  -0.281027 
H  2.1737     0.00166815 -5.7066    0.369237    0.333548   1.07835  
H  3.40295    1.14513    -6.20538   0.464978   -0.0646268 -0.935518 
H  3.5492     3.39195    -4.48758  -0.0148374   1.41196    0.0759385
H  4.42534    2.71741    -3.04676  -0.716737   -0.542222  -0.960817 
H  4.89841    2.35724    -4.74999   0.58663    -0.0437303 -0.006768 
H  1.03486    2.44272    -2.91776  -0.317841   -0.648543  -0.0768645
H -0.0629355  1.31803    -1.00073   0.188123   -0.199155  -0.12935  
H  0.570255  -1.76007     0.324259  0.120243    0.270667   0.574881 
H  0.887704   0.997842    1.7171    0.329578    0.0385767 -0.385574 
H  1.97796   -0.590972    4.15458   0.979494    0.044277  -0.130133 
H  0.779828  -1.54275     6.15414   0.328458    0.0519669 -0.274217 
H -2.89527   -1.38329     3.98174   0.390719   -0.0905697  0.171545 
H -1.71348   -0.597324    1.97287   0.269646    0.0971814  0.45902  
H  3.08519   -1.60317    -0.920046 -0.160348    0.420942   0.0587777
H  3.96623   -0.634014   -2.96362   0.288145    0.0638859  0.0413858
36
Energy=-232.563827685 Properties=species:S:1:pos:R:3:forces:R:3
C -1.21807    0.41089   -5.13093   -0.514767   -0.105117    0.832545 
N -0.383825   1.36283   -4.44074    0.401698    0.155525   -1.02645  
C -0.082545   2.66332   -4.99063   -0.409805   -0.423234   -0.0117696
C  0.0167447  1.11399   -3.15854    0.392754   -0.706716    2.44542  
C -0.790946   1.42512   -2.04088    0.440173    0.678799   -0.910608 
C -0.363511   1.11536   -0.772069  -0.105048    0.540261    0.875128 
C  0.87707    0.537432  -0.513566   0.722851    0.228715   -0.518277 
C  1.43062    0.39021    0.836473  -0.402832   -0.942218    1.09279  
C  1.69528   -0.814275   1.38391   -1.27112     0.845045   -1.08988  
C  2.05653   -1.11554    2.75153    1.21111    -0.00404095  0.963206 
C  1.23692   -1.45567    3.84031    0.753652    0.141294   -0.764472 
C  1.78653   -1.70211    5.07708    0.505908   -0.115627    0.337764 
C  3.16207   -1.64946    5.23098    0.773461    0.0203035  -0.66383  
N  3.72979   -1.89064    6.52097    1.23475     0.26565     0.401906 
O  3.16864   -1.41181    7.49148   -0.107196   -0.423125   -0.338044 
O  4.81558   -2.46659    6.56726   -0.93995     0.314095   -0.105558 
C  4.02053   -1.37218    4.14041   -0.115904   -0.412966    0.906046 
C  3.45333   -1.1198     2.92056    0.0539707   0.482221   -0.0156405
C  1.69154    0.234628  -1.60239   -0.180808   -0.468607   -0.176184 
C  1.24312    0.495745  -2.88218   -0.306259   -0.327218   -0.392962 
H -1.5037    -0.388398  -4.41507    0.277559    0.393492   -0.38866  
H -0.885799  -0.0771497 -6.06059    0.625533    0.382575    0.289797 
H -2.1068     0.962391  -5.35642   -1.08008     0.091111   -0.534896 
H  0.217089   2.44131   -5.99244   -0.0176829   0.469799   -1.06086  
H -0.922023   3.40455   -4.95651    0.408165   -0.513372   -0.0288536
H  0.79221    3.07607   -4.50041   -0.05062     0.105413    0.307142 
H -1.63766    2.0974    -2.21525    0.00941062 -0.709089    0.214388 
H -0.985735   1.41073    0.0757267  0.153588   -0.144486   -0.178065 
H  1.51018    1.31556    1.42624   -0.142065   -0.553686   -0.143701 
H  1.64692   -1.72033    0.784742  -0.244596    0.186096   -0.238061 
H  0.199036  -1.58059    3.70704   -0.945678    0.113793   -0.201378 
H  1.23596   -1.98738    5.96513   -0.309414    0.149272   -0.277913 
H  5.1044    -1.37916    4.2574    -0.403444    0.00635     0.173751 
H  4.09568   -0.830341   2.08226   -0.331874   -0.255108    0.30513  
H  2.64171   -0.29015   -1.47324   -0.282793    0.385911    0.0968767
H  1.8298     0.152785  -3.71741    0.197342    0.148891   -0.175828 
36
Energy=-232.912336824 Properties=species:S:1:pos:R:3:forces:R:3
C  2.22647   1.17935  -4.39389    0.265238   0.0167886  -0.122552 
N  2.55051   0.902955 -3.0181     2.14393    1.26174    -1.76671  
C  3.94821   0.811015 -2.62048   -0.370061  -1.01736    -1.07068  
C  1.56117   0.574009 -2.15112   -1.03791   -1.15107     1.5253   
C  0.84492   1.53802  -1.43309    0.370435   0.0741378   0.405545 
C -0.199075  1.17442  -0.609476   0.512991   0.0319144  -0.267127 
C -0.558322 -0.157177 -0.480322  -0.441031   0.397118    0.804714 
C -1.63154  -0.579181  0.376981  -0.751994   0.112448    0.507329 
C -2.5048    0.184914  1.08271    0.504556  -0.400094   -0.597506 
C -3.60089  -0.257035  1.91135   -0.309757   0.15322     0.354324 
C -4.17252  -1.53664   1.93295   -0.293973  -0.357834   -0.288623 
C -5.20465  -1.88205   2.81245    1.2876     0.8246     -0.970778 
C -5.68351  -0.903535  3.67099    0.251811   0.164584   -0.307038 
N -6.79089  -1.19254   4.48565   -0.155778   0.270334    0.947628 
O -7.30464  -2.27978   4.37387   -0.411655  -0.600924   -0.0841528
O -7.15543  -0.346859  5.28709   -0.0333522 -0.00119313 -0.140685 
C -5.15405   0.388055  3.67485    0.218516  -0.213014   -0.707114 
C -4.16351   0.708049  2.7745     0.013973  -0.953484    0.290643 
C  0.20076  -1.11935  -1.1071    -0.0949738 -0.813182   -0.450736 
C  1.26538  -0.782308 -1.89456   -0.0705516  0.169121   -1.31205  
H  1.39082   0.549937 -4.67869   -0.0274329 -0.306966   -0.393494 
H  3.08094   1.08486  -5.11655   -0.713961  -0.21695     0.927521 
H  1.88102   2.19014  -4.42355   -0.336258   1.07173    -0.555945 
H  4.00869  -0.246519 -2.39431    1.19789   -0.46009     0.279228 
H  4.70291   1.11157  -3.40233   -1.16681   -0.332468    0.654132 
H  4.11707   1.36969  -1.73761    0.25641    0.692903    0.892636 
H  1.22943   2.54869  -1.38943   -0.279637   0.0762413  -0.439665 
H -0.726655  1.87785  -0.0127829 -0.145154   0.636947    0.119818 
H -1.67134  -1.64874   0.448139  -0.375119  -0.400252    0.126743 
H -2.36354   1.25797   1.05778   -0.127881  -0.00194886 -0.0128579
H -3.88793  -2.24834   1.15478    0.120279   0.106886    0.481586 
H -5.57408  -2.87894   2.7818    -0.426053  -0.325542    0.15509  
H -5.56946   1.12263   4.32618   -0.178871   0.265282    0.296587 
H -3.74249   1.67534   2.75992    0.212835   0.888199    0.0652322
H -0.130166 -2.149    -1.06615    0.188316  -0.0836076   0.186775 
H  1.71004  -1.56643  -2.51938    0.203437   0.42178     0.466889 
36
Energy=-231.081982845 Properties=species:S:1:pos:R:3:forces:R:3
C -2.92164  -0.300788  -5.41963   0.0720683  -0.0548851  0.0301944 
N -2.94193  -1.29524   -4.37684  -0.883108   -0.58625   -2.182     
C -3.82597  -2.44826   -4.48862   0.761145    0.397954   1.32134   
C -2.26467  -1.05545   -3.22685   0.384795    0.217028   2.22091   
C -0.905928 -1.35687   -3.08244  -0.208389   -0.406623   0.200436  
C -0.231247 -1.03983   -1.9228    0.0901506   0.127667   0.693624  
C -0.890477 -0.413403  -0.877851 -2.26939     0.929858   2.06245   
C -0.517626  0.0594554  0.471032  2.8989     -0.308806   0.371807  
C -1.04165   0.616304   1.59344  -2.72826     1.83996   -0.764161  
C -0.63331   1.17584    2.91641   2.92097    -1.8932    -1.02596   
C -1.00748   2.13774    3.86475  -0.48499     0.256774  -0.918038  
C -0.312083  2.31672    5.06581  -0.399359   -0.830237  -1.414     
C  0.7996    1.52085    5.29954  -0.440443   -0.140687  -0.465165  
N  1.57484   1.73453    6.45164  -0.078822    0.424261   1.20799   
O  2.77564   1.75009    6.32374   0.587996   -0.225847  -0.115423  
O  1.0003    1.94437    7.50816  -0.0406225  -0.0263368 -0.265407  
C  1.21717   0.559693   4.37739  -0.145927    0.522914  -0.307408  
C  0.534118  0.430546   3.18956   0.134423    0.371828   1.8934    
C -2.24703  -0.200323  -0.97372  -1.47943     0.308448  -0.946003  
C -2.94227  -0.545401  -2.0983   -0.448779    0.820583  -1.0079    
H -3.64956  -0.599586  -6.16557   0.224634    0.0122979 -0.333819  
H -1.9273   -0.062125  -5.88396  -0.635954   -0.589832   0.427302  
H -3.29226   0.589995  -4.96021  -0.191767    1.23765    0.00722928
H -3.12411  -3.21244   -4.1778   -0.589833   -1.04774    0.19756   
H -4.76058  -2.46262   -3.85815   0.844668    0.296155  -0.354503  
H -4.08553  -2.60084   -5.50323  -0.29812    -0.103158  -0.875537  
H -0.433353 -1.99962   -3.8137    0.131795    0.467958  -0.21309   
H  0.786094 -1.30285   -1.76458   0.747344   -0.201312  -0.194562  
H  0.531915 -0.154855   0.414944  1.20359     0.258156   1.10646   
H -2.08441   0.90615    1.56772  -0.754241   -0.287285  -0.676472  
H -1.79061   2.85237    3.60197   0.00525165 -0.363721   0.233712  
H -0.668261  3.05476    5.74377   0.102655    0.301973   0.415542  
H  2.09518  -0.0110447  4.57677   0.385853   -0.236653   0.154731  
H  0.825643 -0.29154    2.4777    0.446773   -0.548208  -0.313555  
H -2.74096   0.35818   -0.189198 -0.135525   -0.319176  -0.116815  
H -3.97142  -0.179463  -2.19781   0.26995    -0.621504  -0.0548578 
36
Energy=-232.244603503 Properties=species:S:1:pos:R:3:forces:R:3
C -1.6543    -1.36262    5.40645   0.319392    -0.157294   0.247114 
N -0.531042  -1.67747    4.56178   1.0511      -1.48686    1.73857  
C  0.712483  -2.18987    5.1228   -1.52554     -0.613535   0.350229 
C -0.555182  -1.3312     3.25099   0.386862     1.01339   -2.20013  
C -1.09725   -2.16537    2.26701   0.712347    -0.280471   0.0863523
C -1.16605   -1.75538    0.952615  0.259407     0.294739  -0.0376267
C -0.698902  -0.504545   0.583704 -1.03331      0.273731   0.418316 
C -0.836458   0.13079   -0.714748 -0.873249     0.10717   -2.30774  
C -1.88207    0.662139  -1.39946   0.723324    -0.0484218  2.19698  
C -1.99742    1.30055   -2.70238   0.644859    -0.472233  -1.48378  
C -1.42587    2.4925    -3.16844  -0.114886     0.258506   0.374039 
C -1.4496     2.85749   -4.51912  -0.357392    -0.792642   1.43467  
C -2.08675    2.0086    -5.41204  -0.0711138   -0.0844522  0.569665 
N -2.21872    2.40574   -6.75308   0.00323132  -0.542593  -0.992802 
O -1.63864    3.40418   -7.1068    0.18695      0.585165  -0.207696 
O -2.88315    1.70433   -7.49936   0.000317901  0.143253   0.14661  
C -2.68176    0.818163  -4.99091  -0.115502     0.520552   0.590858 
C -2.6729     0.502845  -3.65125   0.738521     0.632866  -0.233574 
C -0.0775737  0.282992   1.52634   0.0955538    0.723648   0.176461 
C  0.0381472 -0.122798   2.82598  -0.864245     0.144122   1.07488  
H -1.83783   -0.296671   5.33132  -0.147729     0.464577   0.44677  
H -1.56398   -1.69265    6.47613   0.235196     0.383947  -1.10201  
H -2.50072   -1.8565     4.98035  -0.974861    -0.424948  -0.113077 
H  0.37863   -2.29414    6.14791   0.818426    -0.546197   0.449099 
H  1.07866   -3.17067    4.70427  -0.598395     0.828969   0.199374 
H  1.49312   -1.47666    5.07798   0.979153     0.729443  -0.172998 
H -1.29676   -3.20039    2.51223  -0.477968     0.188053   0.133925 
H -1.5241    -2.38637    0.176184 -0.440936    -0.500558  -0.296437 
H  0.10559   -0.0238494 -1.20387   0.466171     0.553392  -0.74398  
H -2.83886    0.707282  -0.89494  -0.165329    -0.189869   0.325867 
H -1.06029    3.21666   -2.437     0.25223     -0.400965  -0.263964 
H -0.977948   3.76895   -4.79839   0.0416598    0.380122  -0.399113 
H -3.19052    0.206964  -5.70083  -0.16463     -0.247288  -0.32584  
H -3.11085   -0.3932    -3.3071   -0.427403    -0.785731   0.177487 
H  0.214689   1.28811    1.25123   0.244177    -0.0589887 -0.0436481
H  0.363034   0.617116   3.56756   0.193608    -0.592592  -0.212839 
36
Energy=-231.93114242 Properties=species:S:1:pos:R:3:forces:R:3
C -3.55559   -4.32117    2.96075   0.047855  -0.084296     0.221721  
N -2.19532   -3.86228    2.84501  -0.90853   -1.898        1.96942   
C -1.22615   -4.25162    3.85961  -0.963605   1.17392      0.343875  
C -1.88622   -2.94107    1.89924   0.907453   1.94326     -0.834544  
C -1.51653   -3.29997    0.598315  0.441934   0.00184019   0.285102  
C -1.27257   -2.33734   -0.35787   0.14126    0.648765    -0.227028  
C -1.3917    -0.993183  -0.044886  0.791402   2.43317      1.58789   
C -1.1541     0.274311  -0.76357   0.030613  -0.795703    -2.51523   
C -0.812819   1.57077   -0.546345 -1.67436   -1.63818      0.595631  
C -0.701503   2.66644   -1.5001    1.13918    0.0400275   -0.757408  
C -1.45002    2.96167   -2.64778  -0.0381605 -0.586459    -0.202335  
C -1.11094    4.00522   -3.51622   0.0577234 -1.05508      1.27717   
C  0.0236797  4.74933   -3.22847  -0.0895882 -0.449161     0.352311  
N  0.450192   5.73075   -4.13865   0.208032   1.16063      0.00630153
O  0.110325   5.61191   -5.29141  -0.155244  -0.097552    -0.60568   
O  1.10827    6.66835   -3.71647   0.0447903 -0.285693     0.0179777 
C  0.807078   4.48231   -2.1044   -0.418581  -0.472473    -0.109358  
C  0.46838    3.42752   -1.28776  -0.98393    0.660681    -0.353282  
C -1.66068   -0.629672   1.25524  -0.718111  -0.21063      1.50897   
C -1.86457   -1.56816    2.22724  -1.30708   -0.405503     0.505522  
H -4.19209   -3.66906    2.37322  -0.254163   0.206255     0.189242  
H -3.93434   -4.43164    4.01224   0.475781   0.421245    -0.78948   
H -3.58293   -5.28426    2.49855  -0.517911  -1.12638     -0.25172   
H -0.743988  -3.29718    4.03212   0.727756   0.00174729   0.832521  
H -1.64529   -4.68273    4.81338   0.0917412  0.618468    -1.15932   
H -0.526279  -4.92966    3.44665   0.80684   -0.909422    -0.312263  
H -1.24946   -4.32918    0.396828 -0.508983  -0.0198568   -0.136399  
H -0.940197  -2.57817   -1.33804   0.128679  -0.432583    -0.628698  
H -1.29878   -0.0848196 -1.76392   0.26965    0.874239    -1.40634   
H -0.77519    1.91258    0.480195  0.500976   3.66778e-05  0.109131  
H -2.25034    2.27772   -2.93889   0.028415   0.417305     0.275209  
H -1.73902    4.17938   -4.35669  -0.0424066  0.259301    -0.487449  
H  1.6901     5.05449   -1.93326   0.359976   0.267738     0.0382886 
H  1.04043    3.20741   -0.429021  0.642003  -0.140469     0.632227  
H -1.82924    0.416166   1.47701   0.216747  -0.144341     0.188024  
H -2.26375   -1.23009    3.19126   0.521845  -0.37685     -0.159999  
36
Energy=-231.646400285 Properties=species:S:1:pos:R:3:forces:R:3
C  1.01467    -4.8729   -2.04301   -0.147714  -0.189135  -0.028293 
N -0.133041   -4.61294  -1.21246    0.320362  -3.05355   -0.686358 
C -1.18182    -5.62158  -1.13717   -0.330677   1.66853    0.18834  
C -0.315479   -3.38115  -0.675747  -0.964274   1.99803    0.395647 
C  0.243397   -3.01022   0.552248  -0.446615  -0.197414   0.113028 
C  0.0936499  -1.72895   1.03845   -0.334463   0.644915   0.0525144
C -0.614432   -0.783489  0.314833  -2.38858    1.09583   -1.61398  
C -1.00227     0.626665  0.52157    1.49081    0.888512   2.03854  
C -1.85202     1.57972   0.0588615  1.9367    -1.60628   -1.13801  
C -1.95504     3.00865   0.365282  -0.494952   0.38037    1.74918  
C -1.02914     4.06091   0.356645   0.400943  -0.662746   0.140757 
C -1.34027     5.33741   0.838191  -0.350461  -1.49278   -0.302864 
C -2.608       5.54502   1.36128    0.449732  -0.788172  -0.416071 
N -2.90818     6.79342   1.93167   -0.162039   1.0928     1.08546  
O -3.80455     7.44383   1.45003   -0.343119   0.124947  -0.252419 
O -2.27447     7.13376   2.91806    0.0447483 -0.190147  -0.44823  
C -3.55772     4.52286   1.40304    0.585472   0.077048  -0.105507 
C -3.21141     3.26874   0.954218   0.528712   0.949428  -0.731399 
C -1.24783    -1.16533  -0.846128  -0.11887   -0.976969  -1.39988  
C -1.14642    -2.4416   -1.32359    0.846389  -0.457793  -1.07421  
H  0.804849   -4.46365  -3.02488    0.229666  -0.251435  -0.746285 
H  1.34556    -5.94442  -2.10331   -0.680852   0.896517   0.153701 
H  1.81969    -4.30282  -1.63208    0.806648   0.324883   0.24222  
H -1.51301    -5.43327  -0.123247  -0.944515  -0.534612   0.17388  
H -2.03464    -5.55248  -1.87143    0.728538   0.184291   0.463369 
H -0.749263   -6.5859   -1.19249    0.399028  -0.884233  -0.15619  
H  0.639323   -3.7817    1.19975    0.459626   0.128636  -0.243909 
H  0.461846   -1.43334   1.99042    0.441119  -0.0258083  0.64867  
H -0.331658    0.84821   1.32892    0.0790713  1.49841    0.84719  
H -2.4383      1.34277  -0.819863  -0.449084  -0.15762    0.0870527
H  0.00491952  3.84366   0.079908  -0.397773   0.151391  -0.226662 
H -0.590166    6.08924   0.780751   0.179664   0.474619   0.165672 
H -4.51081     4.71085   1.84199   -0.414403   0.087652   0.173285 
H -3.91187     2.47992   0.969803  -0.66      -0.593172   0.18393  
H -1.73299    -0.406256 -1.44596   -0.173937  -0.300849   0.0717204
H -1.50425    -2.63859  -2.34149   -0.124902  -0.304107   0.596095 
36
Energy=-232.238751703 Properties=species:S:1:pos:R:3:forces:R:3
C -0.536695  -4.50074   3.34591   -0.0255692 -0.307148   0.0888796
N -1.67295   -4.16609   2.52663   -0.349037  -3.03307    1.15724  
C -2.61121   -5.22441   2.17845    0.810438   0.923382  -1.24622  
C -1.74899   -2.94222   1.94783   -0.058113   1.53777   -1.63761  
C -2.32055   -1.84224   2.59688   -0.465892  -0.212701  -0.272632 
C -2.32274   -0.59638   2.00672   -0.113141   0.355441  -0.550175 
C -1.75501   -0.412518  0.756608   1.82487   -0.255697  -2.06487  
C -1.51628    0.759246 -0.10513   -1.1374     1.74727    1.52505  
C -0.631218   1.2418   -1.01523   -0.404463  -0.909268   1.66712  
C -0.591689   2.56704  -1.59927   -0.426953   0.0616911 -0.947774 
C -1.24447    3.7297   -1.16718   -0.581569   0.0110334  0.0558019
C -1.17134    4.93653  -1.8717     0.240853  -1.65448    0.595106 
C -0.441438   4.95904  -3.05094    0.0265864 -0.309448   0.361407 
N -0.421095   6.13168  -3.82462   -0.457985   0.804007   0.0103003
O  0.106858   6.08431  -4.90975    0.393756   0.0792922 -0.604204 
O -0.983983   7.1215   -3.3844     0.138609  -0.0848502  0.0190732
C  0.213542   3.82189  -3.5268    -0.487661  -0.301494   0.458529 
C  0.0947131  2.64057  -2.8307     0.123052   0.920975   0.682073 
C -1.27712   -1.50618   0.0707905  0.756825  -1.25001   -0.172552 
C -1.30373   -2.75661   0.621107   0.953797  -0.761999   0.612554 
H  0.35998   -4.28866   2.77444    0.576509  -0.337267  -0.0555112
H -0.52772   -5.54564   3.75747   -0.240724   0.968499  -0.750313 
H -0.549179  -3.8223    4.17143    0.242834   0.440658   0.978245 
H -3.29664   -4.65421   1.56342   -0.584119  -0.606508  -0.413488 
H -2.20319   -6.11811   1.62525   -0.0820984  0.894695   0.37075  
H -3.11133   -5.55153   3.05192   -0.506554  -0.518073   0.91707  
H -2.91809   -2.01179   3.48311    0.464286   0.0990766  0.241962 
H -2.79474    0.245053  2.45214   -0.248296   0.451476   0.598118 
H -2.32471    1.37433   0.239429  -0.368692   1.44892   -0.520144 
H  0.223314   0.623148 -1.25827   -0.0298217 -0.078678  -0.225465 
H -1.93194    3.65831  -0.3214     0.488074   0.125298  -0.0748679
H -1.67887    5.78059  -1.47023   -0.180249   0.511853  -0.120579 
H  0.738072   3.86873  -4.45365    0.217941   0.0557157 -0.374618 
H  0.58384    1.76782  -3.16567    0.405765  -0.675893  -0.463148 
H -0.76558   -1.34578  -0.869402  -0.265773  -0.186757  -0.0503719
H -0.738952  -3.55081   0.117888  -0.650086   0.0462806  0.205279 
36
Energy=-231.84552564 Properties=species:S:1:pos:R:3:forces:R:3
C -6.54652   1.53037   -0.0935432 -0.246088   -0.509828    0.52581  
N -6.09253   0.169358   0.0346326 -0.699962   -0.227728   -0.045316 
C -6.9715   -0.897604   0.497055   0.123512    0.452064   -1.33396  
C -4.76461  -0.0829342 -0.0733174  2.5049     -0.6956      0.708372 
C -4.1506   -0.344121  -1.30322   -0.251962   -0.670158    0.254324 
C -2.78736  -0.531455  -1.38668    0.452368   -0.224612    0.355099 
C -1.99989  -0.462148  -0.249152   0.0728557   1.42879     1.22552  
C -0.544948 -0.471573  -0.102903   2.07128    -0.103408   -1.63705  
C  0.447162  0.436818   0.0842439 -2.25269     0.00308965 -1.97528  
C  1.89954   0.387684  -0.143913   0.843567   -1.63302     1.41527  
C  2.72112   0.266718  -1.27307   -0.719552   -0.330967   -0.215556 
C  4.10655   0.0947915 -1.17737   -1.5829      0.30519     0.494694 
C  4.66758   0.0198124  0.0889184 -0.574847    0.185569   -0.211654 
N  6.04298  -0.238611   0.213656   0.820706   -0.501284   -0.41344  
O  6.55205  -0.096067   1.29949    0.299765    0.145565    0.519741 
O  6.64084  -0.645057  -0.770088  -0.117927    0.203379    0.0995454
C  3.88656   0.121272   1.24142   -0.27475    -0.0927539  -0.474354 
C  2.52253   0.254929   1.11594    0.919503    0.605703   -0.825609 
C -2.60614  -0.301383   0.976175  -0.294016    0.455192    0.732844 
C -3.96044  -0.155662   1.08466   -0.78168     1.06302     0.0167237
H -5.82579   2.0915    -0.677728   0.199761    0.0813905   0.235722 
H -6.78815   2.04779    0.8735     0.391513   -0.343796   -0.497088 
H -7.44395   1.47733   -0.671237  -0.967011    0.31233    -0.409732 
H -7.80738  -0.67785   -0.155784  -0.924357   -0.849493    0.0742061
H -6.60809  -1.95647    0.363123  -0.00700897  1.41716    -0.116109 
H -7.26385  -0.752327   1.50378   -0.312804   -0.00357936  1.2705   
H -4.77238  -0.575429  -2.15826    0.0429766   0.526561   -0.076899 
H -2.3007   -0.782457  -2.29737    0.122261    0.0422345  -0.747566 
H -0.306067 -1.48767   -0.350064   1.10726    -0.583498   -0.077078 
H  0.157985  1.46939    0.233207  -0.309635    0.180021    0.235463 
H  2.24954   0.179794  -2.25445    0.1704      0.349426    0.267285 
H  4.66511   0.0295766 -2.08012    0.47301    -0.140977   -0.218507 
H  4.34859   0.0265618  2.19743    0.245863   -0.0425457   0.385019 
H  1.90984   0.338983   1.97073   -0.38779    -0.0541434   0.812613 
H -1.98179  -0.170146   1.85044   -0.0512698  -0.237169    0.0704179
H -4.36647   0.161355   2.05296   -0.105257   -0.512123   -0.423975 
36
Energy=-231.743110479 Properties=species:S:1:pos:R:3:forces:R:3
C  2.25808   4.66849  -0.255195    0.0970015  0.192539  -0.170753 
N  1.20115   4.14743  -1.08324     2.06027    2.293     -1.45631  
C  0.742187  4.93301  -2.22005    -0.27697    0.701714   1.33442  
C  0.546223  3.02037  -0.709805   -1.65543   -1.36045    0.466967 
C  0.994086  1.74299  -1.06422    -0.170155   0.1572    -0.434109 
C  0.342134  0.615252 -0.612952   -0.24471    0.258934  -0.186718 
C -0.770959  0.729305  0.203699   -0.507686  -0.515116  -1.14688  
C -1.59662  -0.383425  0.608977   -0.507856  -2.14374    0.427745 
C -1.93854  -1.51305  -0.0629789   0.91383   -0.538744  -2.95173  
C -2.62015  -2.82648   0.110838   -0.718997   1.52212    3.16748  
C -2.67776  -4.09497  -0.482652    0.196439   0.625041  -0.800128 
C -3.33278  -5.17527   0.119043    0.613439   1.64352   -0.182038 
C -3.96283  -4.95921   1.33569     0.189935   0.409377  -0.349286 
N -4.71508  -6.0012    1.90307    -0.517289  -0.237895   0.970959 
O -4.34934  -7.13632   1.71269     0.123951  -0.616027  -0.296303 
O -5.67995  -5.7032    2.58908     0.136782   0.0696282 -0.145143 
C -3.94335  -3.70933   1.95694    -0.185944   0.159613  -0.622825 
C -3.32107  -2.65719   1.32451    -0.237323  -1.84149    0.409141 
C -1.27462   1.9806    0.47829    -0.233347   0.482822   0.884492 
C -0.66729   3.10983   0.00593937  1.01085    0.741843   0.715625 
H  1.87277   4.76755   0.753422    0.0674075  0.466534   0.455534 
H  2.72835   5.62308  -0.614207   -0.836365  -0.912037   0.212751 
H  3.01805   3.91776  -0.227327    1.03742   -0.469423   0.210986 
H -0.268863  5.15245  -1.8994     -0.666828   0.818601  -0.760431 
H  1.32281   5.87539  -2.43456    -0.504049  -1.1451     0.586982 
H  0.712399  4.33384  -3.09194     0.0516403 -0.582364  -1.0345   
H  1.74489   1.64924  -1.83798     0.359907   0.0289305  0.412008 
H  0.627623 -0.365031 -0.907461    0.411901  -0.511103  -0.217657 
H -1.89681  -0.251878  1.63035    -0.291027  -0.172104   0.54957  
H -1.70065  -1.55845  -1.11814     0.927128   0.781997  -0.497413 
H -2.30639  -4.21075  -1.50331     0.226715  -0.0992301  0.408507 
H -3.31713  -6.11196  -0.384506   -0.221571  -0.47953   -0.0457082
H -4.46619  -3.5728    2.87585    -0.235972  -0.0283344  0.41947  
H -3.28734  -1.70356   1.7746     -0.209948   0.538057   0.490305 
H -2.09547   2.06705   1.17836    -0.237013   0.0425658 -0.222624 
H -0.992717  4.07546   0.411666    0.0338653 -0.28135   -0.602371 
36
Energy=-231.545493063 Properties=species:S:1:pos:R:3:forces:R:3
C -2.06029    -0.556406    5.67609   0.0612533 -0.246003   -0.0310467 
N -1.13374    -1.18319     4.7674    0.121328  -1.57061     0.811493  
C  0.0653343  -1.87484     5.2229   -1.72357   -0.193547    0.750404  
C -1.30928    -1.0017      3.43515   0.297064   0.53608    -2.40898   
C -2.15597    -1.81577     2.67468   0.47848   -0.191647   -0.0917373 
C -2.3632     -1.56349     1.33532   0.132043   0.321802   -0.675948  
C -1.7348     -0.494064    0.718593  2.43354    1.64682    -0.616167  
C -1.65751     0.0114386  -0.66553  -1.79986   -1.13996    -1.82874   
C -0.792358    0.606646   -1.52677   0.712389  -1.38879     2.09553   
C -0.752141    0.818548   -2.97235  -1.87603    0.703422   -0.877008  
C -0.432825   -0.0484418  -4.02638   0.469606  -0.184438    0.362342  
C -0.696473    0.268074   -5.36371   0.318645   0.296603    1.63041   
C -1.27355     1.4987     -5.64014   0.158308  -0.0847782   0.592048  
N -1.44912     1.88927    -6.97811  -0.976447   0.315481   -0.731292  
O -0.757715    1.35711    -7.81314   0.391323  -0.230343   -0.392102  
O -2.31082     2.71535    -7.23394   0.245472   0.00175046  0.165997  
C -1.59578     2.39958    -4.62372   0.590364  -0.35708     0.115333  
C -1.29274     2.0752     -3.32097  -0.112288  -0.813401   -0.719736  
C -0.82716     0.252986    1.43478   0.564096   0.669213    1.37536   
C -0.576182   -0.00693382  2.75257  -0.582199   0.717324    1.17152   
H -1.91023    -0.996669    6.65549  -0.423676  -0.153939    0.19127   
H -3.14498    -0.554375    5.38502   1.05302   -0.439665    0.00511738
H -1.73419     0.459431    5.73655  -0.187166   1.26897     0.332843  
H -0.105837   -1.77869     6.2881    0.7823    -0.638806    0.456135  
H  0.162467   -2.95495     4.91447  -0.391471   0.946167    0.142047  
H  0.948895   -1.35478     4.96033   0.971817   0.508315   -0.420348  
H -2.50496    -2.74752     3.1004   -0.409052   0.309969    0.133413  
H -2.9587     -2.19416     0.721465 -0.535746  -0.527398   -0.1893    
H -2.63557    -0.277837   -0.99769  -0.502271  -0.121345   -1.62965   
H  0.143902    0.970618   -1.12308   0.375837  -0.116754    0.401368  
H  0.15219    -0.944155   -3.80612  -0.559959   0.0539851  -0.0270909 
H -0.442107   -0.449724   -6.10619   0.0754643 -0.0872343  -0.530683  
H -2.00839     3.34936    -4.87681  -0.214172   0.376114   -0.149417  
H -1.53037     2.73581    -2.53341  -0.230385   0.66481     0.568381  
H -0.399079    1.1325      0.971565  0.229367  -0.19379     0.0967571 
H  0.00213879  0.732149    3.32026   0.0625769 -0.657303   -0.0785192 
36
Energy=-232.12842849 Properties=species:S:1:pos:R:3:forces:R:3
C -6.79976   -1.56667   -0.446351   -0.175724    0.111344  -0.179513 
N -6.07396   -0.324792  -0.373032   -3.25147     0.627437  -0.271395 
C -6.75628    0.904562  -0.755126    1.6972     -0.212592  -0.195895 
C -4.73702   -0.335548  -0.146929    2.27608     0.281935  -0.372388 
C -4.19689   -0.340028   1.14386    -0.214134    0.426331  -0.175055 
C -2.83447   -0.41774    1.3394      0.52775     0.10429   -0.329516 
C -1.97463   -0.494629   0.25603     0.211344    1.81767   -1.13402  
C -0.514854  -0.409352   0.185315    1.63035    -0.20388    1.80897  
C  0.409288   0.567547  -0.00471189 -2.04764    -0.411319   0.587433 
C  1.83171    0.570073   0.261544    1.07762    -0.573802  -0.649855 
C  2.49346    0.0261713  1.37099    -0.223353    0.120097   0.350698 
C  3.8886    -0.0482173  1.44966    -1.39354     0.304192  -0.609004 
C  4.62858    0.461007   0.39278    -0.668953   -0.113124  -0.0617954
N  6.0308     0.485656   0.47738     1.02495    -0.627675   0.541165 
O  6.59741    1.48351    0.100892    0.195167    0.431234  -0.395588 
O  6.59995   -0.474414   0.972068   -0.256728    0.132066  -0.0626414
C  4.01268    1.0244    -0.726056   -0.421751    0.233614   0.694949 
C  2.6398     1.11534   -0.759554    0.251177   -0.693453   0.618271 
C -2.49007   -0.394135  -1.01639    -0.47998    -0.345744  -0.922076 
C -3.83429   -0.274484  -1.23057    -0.996789   -1.23457   -0.271497 
H -6.44553   -2.10355   -1.3192     -0.378565   -0.485509  -0.510366 
H -7.91933   -1.47827   -0.440963    1.17004     0.281637  -0.152392 
H -6.51084   -2.13678    0.410046    0.037219   -0.665142   0.728536 
H -6.2093     1.59528   -0.125116   -0.234838    1.01465   -0.300081 
H -6.7193     1.21361   -1.83879     0.151915   -0.411963   0.744436 
H -7.76486    0.861867  -0.4373     -0.966375   -0.0711715  0.205212 
H -4.84128   -0.101882   1.98007    -0.0595588  -0.534674   0.0246115
H -2.39309   -0.370735   2.30489     0.047581   -0.0230554  0.722292 
H -0.204922  -1.39838    0.461689    1.1084     -0.450019   0.327986 
H  0.0590163  1.52114   -0.378869   -0.193768    0.137469   0.0344396
H  1.90493   -0.233868   2.25363     0.158977   -0.254232  -0.423564 
H  4.31688   -0.4918     2.31628     0.476429   -0.0648263  0.296315 
H  4.61451    1.43494   -1.50429     0.268248    0.134362  -0.329487 
H  2.149      1.53191   -1.59544    -0.292853    0.39793   -0.7687   
H -1.82405   -0.532823  -1.85814     0.00701533  0.34016   -0.050353 
H -4.20303   -0.393859  -2.2566     -0.0614283   0.48033    0.479872 
36
Energy=-233.723774296 Properties=species:S:1:pos:R:3:forces:R:3
C -1.24283   5.16489  -0.632155   0.151825   -0.444943   0.38885  
N -1.57819   4.09502   0.28857    0.232569    0.530788  -0.733928 
C -2.63417   4.31516   1.22216   -0.689074   -0.399024  -0.311349 
C -0.905277  2.89998   0.208985  -0.783292   -1.27416    0.162122 
C  0.485252  2.80941   0.145889   0.233574    0.214764   0.0369988
C  1.15511   1.60089   0.166697   0.550703    0.8625    -0.270741 
C  0.477713  0.387077  0.157436   0.380134   -0.695334   0.0733977
C  1.13717  -0.917385  0.114937   0.0246178   0.251958   0.143516 
C  2.472    -1.12211   0.0728873 -0.01257     0.604487   0.113064 
C  3.18372  -2.37504  -0.0450435 -1.52019     0.272364  -0.0841075
C  2.53066  -3.55914  -0.42356    0.744301   -0.616548  -0.261145 
C  3.26547  -4.70694  -0.677716   0.134782    0.521238   0.33494  
C  4.65048  -4.71172  -0.466458  -0.778406    0.777179   0.110149 
N  5.40484  -5.88409  -0.653829   0.821029   -0.810612   0.323944 
O  4.84406  -6.95527  -0.825638  -0.352268    0.419179  -0.15727  
O  6.62195  -5.80029  -0.558266  -0.10484     0.230542  -0.125261 
C  5.26382  -3.53116  -0.0359862  0.377438   -0.066557  -0.349187 
C  4.54922  -2.37031   0.145293   0.363746   -0.827781  -0.151183 
C -0.915843  0.458458  0.162224  -0.724602    0.54033    0.207067 
C -1.61378   1.66086   0.219974   1.1057     -0.056146  -0.284524 
H -2.04266   5.29821  -1.35956   -0.285466    0.31667    0.132744 
H -0.383649  4.8526   -1.20158    0.41053    -0.0200426 -0.181794 
H -0.994285  6.08823  -0.105183  -0.236011    0.0704746 -0.0577155
H -3.61939   4.62749   0.807689   0.677397   -0.0401941 -0.158223 
H -2.79188   3.39379   1.74276   -0.252369   -0.669794   0.344147 
H -2.32967   5.01581   1.9733     0.171461    0.825231   0.374089 
H  1.06733   3.72626   0.118327  -0.0776271  -0.143396   0.0496098
H  2.24587   1.69483   0.15628   -0.43582    -0.409748   0.0207612
H  0.478038 -1.7806    0.161088   0.00166037  0.199099  -0.137892 
H  3.12535  -0.242387  0.129657  -0.249369   -0.363814  -0.0693048
H  1.47399  -3.5939   -0.587847  -0.247878    0.140836  -0.031921 
H  2.8095   -5.597    -1.04941   -0.275377   -0.368547  -0.0472196
H  6.33329  -3.52583   0.0448536  0.295829   -0.0613026  0.226784 
H  5.01312  -1.45634   0.423845   0.465525    0.387527   0.171253 
H -1.49397  -0.453845  0.140122   0.0242899  -0.0740617 -0.0536528
H -2.68405   1.62604   0.129787  -0.141952    0.176839   0.252981 
36
Energy=-233.031488562 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0670834 -0.70271   5.49779   -0.145441  -0.566968    -0.266453  
N -0.180565  -1.67005   4.42224    0.608727   0.362563    -0.419114  
C -0.630101  -3.00334   4.66586   -0.0451715 -0.307004     0.361335  
C  0.142861  -1.27984   3.14537   -0.662319  -0.289821    -1.28018   
C  1.31447   -0.591132  2.83109    0.209187   0.0750534    0.191657  
C  1.67716   -0.291596  1.53171    0.488145   0.547186     0.724315  
C  0.846327  -0.577019  0.454421   0.384304   0.152188    -0.488498  
C  1.13555   -0.189749 -0.926247   0.380601   0.101971    -0.504188  
C  2.03942    0.733889 -1.32043    0.668597   1.96651      1.00382   
C  2.30048    1.50467  -2.56288    0.0983753 -2.39627      0.771834  
C  3.5787     1.96465  -2.91844   -0.183749  -0.10187     -0.58651   
C  3.87398    2.23945  -4.24483   -0.718917   0.309786     0.142523  
C  2.87035    2.14815  -5.21811   -0.638486  -0.125548     1.17613   
N  3.08666    2.51715  -6.55923    1.26481   -0.129739    -1.25026   
O  2.61968    1.84527  -7.46584   -0.501182   0.0751681    0.554909  
O  3.85298    3.44696  -6.77306   -0.233373  -0.000591239  0.388888  
C  1.59266    1.74018  -4.82276   -0.019926  -0.165839    -0.464058  
C  1.3151     1.39486  -3.52092    0.21972    0.441876    -1.00846   
C -0.357496  -1.21494   0.756063  -0.333025  -0.579402     0.526329  
C -0.711091  -1.59714   2.04646    0.849178   0.750066    -0.124817  
H -0.650826  -1.04433   6.35169    0.329046  -0.129087     0.106697  
H -0.539048   0.208668  5.17129   -0.0839131  0.568445    -0.190752  
H  0.970592  -0.483725  5.75722   -0.0202802 -0.13944      0.25092   
H -0.179779  -3.84472   4.09202   -0.0299612  1.02217     -0.0110074 
H -0.421662  -3.18315   5.69981    0.252859  -0.43738      0.778687  
H -1.69706   -3.04958   4.58031   -0.951517  -0.319946    -0.333081  
H  1.98833   -0.31278   3.63645   -0.0999937 -0.069633    -0.146716  
H  2.64532    0.211934  1.44324   -0.425633  -0.228782    -0.389946  
H  0.607017  -0.760079 -1.68592   -0.234619   0.236733     0.0890886 
H  2.6367     1.22757  -0.543568  -0.170319  -0.433355     0.265208  
H  4.36737    2.05264  -2.2008     0.141473  -0.129176     0.331794  
H  4.85771    2.50726  -4.55918    0.4085     0.214658    -0.00631797
H  0.855634   1.59754  -5.58877   -0.286686   0.141211    -0.223896  
H  0.361584   1.03643  -3.22016   -0.54731   -0.172961    -0.0635075 
H -1.04906   -1.4473   -0.0406564 -0.0179839  0.0592468   -0.0803654 
H -1.69456   -2.00242   2.19932    0.0462871 -0.302025     0.173995  
36
Energy=-232.631386135 Properties=species:S:1:pos:R:3:forces:R:3
C -0.869764  -5.0386   -2.18213   0.994792   -0.167101   0.177265 
N  0.304684  -4.20165  -2.34686  -0.535227    1.1133     0.708248 
C  1.36372   -4.56254  -3.23388   0.12175    -0.227523  -0.264577 
C  0.345915  -3.00008  -1.68219   0.41911     1.58405   -0.457515 
C  0.0831854 -2.87259  -0.318192 -0.0295693  -0.286645  -0.0956848
C  0.224765  -1.6766    0.359466 -0.357195    0.107637   0.67928  
C  0.549922  -0.495695 -0.297826  1.0268     -0.0413789 -0.881343 
C  0.782851   0.859681  0.234586  0.256465    1.11699    1.65392  
C  1.92923    1.45144   0.635963  0.615254   -1.97266   -0.668737 
C  2.33216    2.62722   1.418    -1.92962     0.923878  -1.37642  
C  2.32682    3.86572   0.756235 -0.084765    0.528183   0.861693 
C  2.32952    5.04382   1.48704   0.246198   -0.341218   0.386942 
C  2.43215    5.00019   2.88363  -0.0828213  -1.16267   -0.66259  
N  2.50239    6.17521   3.6539    0.501154    1.32113    0.59761  
O  2.01274    7.20866   3.22536  -0.131316   -0.481286  -0.254169 
O  3.13475    6.14591   4.70117  -0.320133   -0.453909  -0.220987 
C  2.49132    3.75124   3.50959   0.0030281   0.397173   0.259306 
C  2.4136     2.57982   2.7935    0.151467    0.373098  -0.0787375
C  0.760189  -0.593496 -1.67381   0.144807   -0.81125   -0.644101 
C  0.700339  -1.7987   -2.36672  -0.571825   -0.0722712  0.985434 
H -1.55382   -4.61677  -1.44678   0.0163321   0.26973   -0.422364 
H -0.518918  -5.96236  -1.75371  -0.0427879  -0.915074   0.124443 
H -1.35766   -5.25936  -3.13357  -0.0839072   0.218849   0.0019585
H  2.2985    -3.95748  -3.24297  -1.09269    -0.0124509  0.419642 
H  1.63948   -5.55992  -2.96183   0.547689   -0.942694   0.207492 
H  0.982333  -4.63699  -4.23231  -0.109225    0.162783  -1.04789  
H -0.206992  -3.75677   0.242355  0.0752176   0.156796  -0.05843  
H  0.0256208 -1.74594   1.43381   0.180278    0.489688  -0.334293 
H -0.154364   1.39445   0.366379  0.00248076  0.177653   0.314657 
H  2.87402    0.94407   0.403718 -0.270552   -0.592092  -0.03544  
H  2.25561    3.93687  -0.308948 -0.0714052  -0.184786  -0.285995 
H  2.23907    5.99786   1.01811   0.0580962   0.380258  -0.275495 
H  2.48903    3.73048   4.58193   0.186656   -0.0305212  0.308288 
H  2.40757    1.62722   3.26324  -0.0790874  -0.449359   0.441933 
H  1.00074    0.295575 -2.23835  -0.00530572  0.0791151  0.0408087
H  0.787631  -1.76823  -3.43736   0.249861   -0.255416  -0.104154 
36
Energy=-233.172742133 Properties=species:S:1:pos:R:3:forces:R:3
C  7.01524  -0.884431  -0.846179  -0.471148    0.246263    0.295306 
N  6.09749   0.18683   -0.507131   0.516231   -0.783557   -0.446465 
C  6.62742   1.50028   -0.336356  -0.119035    0.417024   -0.700294 
C  4.75552  -0.0851746 -0.395789  -1.05362     1.00603    -0.515027 
C  4.25206  -1.15436    0.345243   0.205616   -0.0702773   0.0845338
C  2.89833  -1.35976    0.532056  -0.203147   -0.903911    0.161611 
C  1.94346  -0.562488  -0.0883283 -0.858879    1.69314    -0.522758 
C  0.462176 -0.567921  -0.0816207 -0.200221   -1.58343     0.702253 
C -0.469742  0.404351   0.0264805  1.25402     1.07876    -0.485737 
C -1.90851   0.354691   0.191021   0.896132   -1.85642    -0.568525 
C -2.57111  -0.851286  -0.08902   -1.04024     0.0758444   0.659422 
C -3.90713  -1.00434    0.248062   0.213879    0.473223    0.045774 
C -4.62167   0.0757357  0.782619   1.0413      0.529713   -0.737766 
N -6.00571  -0.0149043  1.02271   -1.03974    -0.364333    1.193    
O -6.7264    0.970124   0.980643   0.715088    0.0206243  -0.327254 
O -6.42347  -1.10567    1.3877     0.121208   -0.143421   -0.381919 
C -3.94652   1.28107    0.998383  -0.313055   -0.00352689  0.24947  
C -2.60338   1.41398    0.735011  -0.484569   -0.182452   -0.047969 
C  2.42942   0.478108  -0.880872   1.38449     0.762386   -0.143083 
C  3.78587   0.75401   -1.02274   -0.290768   -0.996221    0.316527 
H  7.48656  -0.680899  -1.80693    0.373291    0.206926    0.0715607
H  6.43702  -1.78124   -0.992337  -0.184395   -0.419245    0.0536512
H  7.74092  -1.06399   -0.0504563  0.206698    0.110181   -0.137172 
H  7.31156   1.87598   -1.13059   -0.313308   -0.615431    0.266649 
H  5.7954    2.17186   -0.296994  -0.538377    0.585156   -0.064971 
H  7.10951   1.59124    0.616101   0.69614    -0.0648309   0.64281  
H  4.95214  -1.83089    0.827307  -0.143112    0.127873   -0.0335247
H  2.66087  -2.21413    1.17421   -0.365514    0.404246   -0.259594 
H  0.133312 -1.60293   -0.129847  -0.420897   -0.0772792   0.338829 
H -0.129382  1.44603   -0.0288399  0.219623   -0.260896    0.362736 
H -2.05881  -1.6946    -0.502669   0.239294   -0.0862189  -0.130381 
H -4.41548  -1.93461    0.127822  -0.19949    -0.383462   -0.206856 
H -4.48372   2.07381    1.48142   -0.198503    0.319421   -0.0534006
H -2.07071   2.30931    0.94184    0.127096    0.595377    0.222394 
H  1.7324    1.12035   -1.39924   -0.00454271 -0.0723272  -0.0323762
H  4.0734    1.51754   -1.72215    0.232449    0.215042    0.128547 
36
Energy=-232.660397612 Properties=species:S:1:pos:R:3:forces:R:3
C  6.70132   1.8993     1.10445  -0.426071   1.00771   -0.123671   
N  5.57666   2.278      0.268085 -0.186486  -0.393561   0.749913   
C  5.62456   3.39638   -0.618567  0.493504   0.20935   -0.000325294
C  4.45186   1.49107    0.321248 -1.17122   -0.659665  -1.15208    
C  3.83971   1.11383    1.51654   0.153876   0.154425  -0.000529549
C  2.65339   0.406145   1.55538  -0.185656  -0.500501   0.695623   
C  2.03907  -0.0589403  0.398394 -0.225514   0.499193  -1.6157     
C  0.786451 -0.812797   0.175944 -0.665462  -0.251899   1.31628    
C -0.360272 -0.494273  -0.463616  2.04979    0.968796   1.37017    
C -1.62792  -1.18757   -0.293375  0.0182125 -0.0774128  0.00908703 
C -2.44322  -1.22467    0.849319 -0.101673   0.0201778 -0.613793   
C -3.71131  -1.7807     0.780131  0.22834   -0.433005  -0.587188   
C -4.14411  -2.38982   -0.405008  1.49898    0.380989  -0.157833   
N -5.37803  -3.06045   -0.500802 -1.8986    -0.0407554  0.614393   
O -6.10979  -2.86601   -1.45901   0.799672  -0.0531785 -0.129919   
O -5.73381  -3.73316    0.457519  0.506892   0.130045  -0.165868   
C -3.28653  -2.38495   -1.50944  -0.673613   0.106531  -0.262281   
C -2.05782  -1.76886   -1.46732  -1.0438    -0.381195   0.210045   
C  2.6689    0.260031  -0.805223  0.924095   0.884543  -0.306588   
C  3.82105   1.03705   -0.876024 -0.107145  -0.443113   1.04386    
H  6.37347   1.71077    2.12601   0.0573287 -0.380374  -0.0768743  
H  7.33072   2.77154    1.15942   0.57021    0.267318   0.0883428  
H  7.28471   1.07465    0.690163 -0.192001  -0.162632   0.0565009  
H  4.89545   4.22701   -0.482709  0.0483928 -0.825902   0.303381   
H  6.60098   3.8119    -0.48159   0.646052   0.611932   0.0082048  
H  5.59782   3.0671    -1.63774  -0.30557   -0.0902053 -0.861384   
H  4.29262   1.42164    2.45478  -0.175168  -0.0522708 -0.142219   
H  2.2751    0.224046   2.56652  -0.249802  -0.156054  -0.538203   
H  0.844272 -1.76253    0.701667 -0.490994  -0.0573103  0.246204   
H -0.368286  0.418094  -1.07313  -0.180213  -0.298508   0.268715   
H -2.1427   -0.775341   1.77265   0.263763   0.2017     0.162932   
H -4.38684  -1.74739    1.60525  -0.146524  -0.0390033  0.439642   
H -3.66031  -2.78303   -2.43256  -0.0414438 -0.322269  -0.238547   
H -1.42025  -1.71643   -2.3152    0.18853   -0.103583  -0.569733   
H  2.24382  -0.0885176 -1.73519  -0.0345802 -0.0598974  0.0160971  
H  4.28758   1.15853   -1.83645   0.0539022  0.33959   -0.0566486  
36
Energy=-233.256086635 Properties=species:S:1:pos:R:3:forces:R:3
C  0.636      5.06925   2.5887   -0.102617   -0.469147   0.347964  
N  0.336937   3.75379   3.12294   0.583496    0.157946  -0.300886  
C -0.105969   3.61259   4.47278  -0.330893    0.572265   0.22519   
C  0.503328   2.65576   2.31429  -0.707573   -1.27735   -0.0563938 
C  1.65227    2.43367   1.5551    0.225733    0.191923   0.0230262 
C  1.85037    1.27811   0.823601  0.574002    0.740934  -0.290807  
C  0.870178   0.297682  0.722154  0.12695    -0.372253  -0.336196  
C  0.99033   -0.894326 -0.117072  0.362434   -0.0149917  0.0442415 
C  1.8932    -1.08277  -1.10438  -0.538822    0.79484    0.663522  
C  1.967     -2.22048  -1.99574  -0.757379    0.213665   0.42167   
C  0.847936  -2.92823  -2.46333   0.535027   -0.149546  -0.429774  
C  1.00128   -3.91072  -3.42935   0.730753   -0.0699398  0.108734  
C  2.28329   -4.26278  -3.87139   0.033307    1.3056     1.33266   
N  2.50674   -5.30877  -4.78602  -0.628518   -1.74302   -1.47522   
O  2.57224   -5.0615   -5.98017   0.212308    0.419424   0.584551  
O  2.51538   -6.45696  -4.36282   0.167464    0.72179    0.267158  
C  3.38225   -3.57665  -3.34534   0.0343728  -0.199052  -0.627262  
C  3.22881   -2.5507   -2.44259  -0.166788   -0.609147  -0.617224  
C -0.310033   0.530013  1.42943  -0.277965    0.384111   0.712089  
C -0.504107   1.64762   2.23536   0.862862    0.0476743 -0.768882  
H  0.0661229  5.81918   3.13592   0.299755    0.0199081  0.242685  
H  0.266277   5.10638   1.57782  -0.014555   -0.0138701 -0.585035  
H  1.70706    5.28066   2.57557  -0.00545163  0.244651   0.212694  
H  0.578556   3.94656   5.28512   0.097596   -0.204873  -0.747123  
H -0.986951   4.21624   4.53838  -0.865494    0.668774   0.563305  
H -0.432597   2.61265   4.67596   0.204885   -0.645573   0.0328467 
H  2.44022    3.1814    1.56978  -0.125239   -0.13396    0.02083   
H  2.81981    1.23114   0.316973 -0.477766   -0.365853   0.0819466 
H  0.321323  -1.71131   0.141182 -0.108059    0.195989  -0.186671  
H  2.62709   -0.286987 -1.28364  -0.265252   -0.413106   0.00622873
H -0.144976  -2.69083  -2.14315  -0.189232    0.213912   0.171013  
H  0.163796  -4.40593  -3.86714  -0.429473   -0.204037  -0.0185526 
H  4.34994   -3.80028  -3.75018   0.348      -0.172329   0.0606765 
H  4.05302   -1.99064  -2.07499   0.586968    0.160698   0.0709175 
H -1.11225   -0.191423  1.37466  -0.0227367  -0.0498927 -0.0858394 
H -1.47557    1.79023   2.67211   0.0279012   0.0538384  0.331914  
36
Energy=-232.586045436 Properties=species:S:1:pos:R:3:forces:R:3
C  2.1047   -4.94712   3.05058   1.12046     0.00894415 -0.172551  
N  2.77872  -4.17172   2.02476  -1.00365     1.03753     0.0308408 
C  4.02349  -4.56788   1.44807   0.302612   -0.340407    0.0998206 
C  2.149    -3.03517   1.57871  -0.174927    0.663878   -1.48716   
C  1.6285   -2.06465   2.43481   0.0647026  -0.142217    0.160575  
C  1.08659  -0.879195  1.97579  -0.6561      0.400746    0.549681  
C  0.939586 -0.617448  0.61852   0.705152   -0.160555   -1.70893   
C  0.408583  0.550367 -0.118094 -0.790359    0.959291    1.10707   
C  0.967633  1.39019  -1.01678   2.34149     0.288107    0.391253  
C  0.678262  2.80466  -1.36257  -0.64371    -2.17051    -0.480973  
C  1.44545   3.64506  -2.18536  -0.520598   -0.0332748  -0.206428  
C  0.862221  4.75006  -2.78605  -0.289724   -0.217534    0.606515  
C -0.468162  5.0818   -2.49809   0.423318   -0.67597     1.04237   
N -1.05244   6.26152  -2.99654  -0.74575     0.415667   -1.3617    
O -2.06224   6.73155  -2.49572   0.432256   -0.457094    0.42054   
O -0.567601  6.71872  -4.0229    0.331116    0.0935614   0.187823  
C -1.18921   4.25519  -1.6309   -0.38293     0.204296   -0.0273851 
C -0.637091  3.11687  -1.09195  -0.494453    1.43937    -0.380631  
C  1.40277  -1.60348  -0.253439  0.909959   -1.10545     0.112426  
C  2.02275  -2.77075   0.18169  -0.594268    0.476823    0.758569  
H  2.37752  -4.57347   4.03676  -0.345286    0.150956    0.316365  
H  2.51999  -5.93915   2.99252  -0.0200459  -0.623251   -0.0122986 
H  1.02412  -5.01332   2.90915   0.223913    0.31519    -0.0368695 
H  4.69408  -3.79394   1.01067  -1.04294    -0.117666    0.400175  
H  4.5649   -5.03804   2.24221   0.743353   -0.287253    0.606988  
H  3.85663  -5.33967   0.723947  0.0366944  -0.530632   -0.949928  
H  1.68615  -2.22936   3.50707  -0.00237097  0.0643043  -0.201864  
H  0.761411 -0.199769  2.77035  -0.0043918   0.0839829  -0.607163  
H -0.605562  0.747702  0.219975 -0.00157821  0.445327    0.253925  
H  1.95038   1.1213   -1.42408  -0.0516545  -0.222575    0.3474    
H  2.46573   3.42627  -2.42179   0.289214   -0.255658   -0.00609136
H  1.39349   5.35825  -3.48328   0.338334    0.264279   -0.168509  
H -2.22839   4.47479  -1.48185  -0.281317    0.197054    0.180553  
H -1.1916    2.45613  -0.472228 -0.507364   -0.0924784   0.172008  
H  1.30029  -1.46004  -1.31924  -0.0596624   0.0358334   0.0028362 
H  2.26767  -3.5146   -0.554197  0.350502   -0.112614    0.0607506 
36
Energy=-232.518604193 Properties=species:S:1:pos:R:3:forces:R:3
C -3.11108   -2.62144  -3.07377   -0.0882246  0.874262  -0.0395365 
N -2.95336   -1.81357  -1.87826    0.258774  -0.984758  -1.08734   
C -4.1005    -1.51516  -1.08409   -0.340285  -0.668763   0.475423  
C -1.6894    -1.40664  -1.52603    0.534836   0.067589   1.66595   
C -0.811741  -0.785687 -2.41478   -0.256617  -0.0353295 -0.156419  
C  0.418216  -0.291222 -2.02444    0.660438   0.0437821 -0.604037  
C  0.902036  -0.465586 -0.732998  -0.430855   0.109495   1.70347   
C  2.15632   -0.045108 -0.069636   1.40043    0.688141  -0.717225  
C  2.40456    0.683752  1.04059   -2.27778   -0.264114   0.210264  
C  3.57526    1.30803   1.64794    1.07361   -1.90337   -1.18072   
C  4.69153    0.482343  1.85778    0.677366   0.837496  -0.117705  
C  5.92619    1.04332   2.14576   -0.294773   0.584433   0.233314  
C  6.04134    2.4287    2.31998   -1.69978   -1.01364    0.124361  
N  7.26717    2.99599   2.71454    1.76977    1.55229    0.0284602 
O  7.49089    3.29321   3.87775   -0.695838  -0.581073  -0.46554   
O  8.05542    3.26167   1.817     -0.287915  -0.41912    0.0959235 
C  4.89896    3.21871   2.15845    0.70705    0.193753   0.0663405 
C  3.68853    2.67371   1.79943    0.231324  -0.303907   0.1558    
C  0.0606236 -1.13617   0.15552   -1.37573   -0.317881   0.00764845
C -1.21363   -1.57498  -0.190805   0.707848   0.198546  -0.87457   
H -2.14699   -2.8447   -3.52906   -0.0297339 -0.279243   0.353034  
H -3.63084   -2.00339  -3.78639   -0.574751   0.0923629 -0.755531  
H -3.70758   -3.51712  -2.88947    0.23916   -0.0434851  0.11336   
H -5.03495   -2.07249  -1.32111    0.919266   0.247299  -0.277306  
H -3.84051   -1.75574  -0.0744637 -0.14622   -0.262037   1.01097   
H -4.30843   -0.464159 -1.07976   -0.313957   0.814845  -0.322039  
H -1.12293   -0.650386 -3.44679    0.059395   0.020077   0.176902  
H  0.973039   0.208459 -2.82517    0.145883  -0.0713981  0.584785  
H  2.99595   -0.372158 -0.677719   0.414222   0.404619  -0.01858   
H  1.55725    0.918597  1.69703   -0.381613   0.106513  -0.543127  
H  4.63891   -0.579735  1.73958   -0.207277  -0.246172  -0.109945  
H  6.80957    0.450406  2.22549    0.284614  -0.374901   0.133327  
H  5.01687    4.28321   2.21562   -0.0857674  0.310445   0.201779  
H  2.82706    3.27024   1.6258    -0.362015   0.515792  -0.110005  
H  0.391528  -1.31333   1.1685     0.0680312 -0.0109649 -0.0142491 
H -1.75695   -2.15996   0.52852   -0.302881   0.118416   0.0527641 
36
Energy=-232.821550033 Properties=species:S:1:pos:R:3:forces:R:3
C  6.99039   0.934579  -0.363752   -0.130166    0.0818926   0.572694 
N  6.00252   0.890483   0.698239    0.266177   -0.824671   -0.453321 
C  6.36203   1.26037    2.02932     0.487215    0.569835    0.0501917
C  4.73048   0.469526   0.394955   -1.27325     0.375914    0.540299 
C  4.46339  -0.68447   -0.341734    0.140626   -0.102172    0.0198457
C  3.18065  -1.15191   -0.555608   -0.0607813  -0.674252   -0.619953 
C  2.06234  -0.446341  -0.126822   -1.3289      1.85576     0.329769 
C  0.606959 -0.633242  -0.341261   -0.113863   -1.70012    -0.905216 
C -0.477878  0.171134  -0.301544    1.47114     1.54305     0.480099 
C -1.92136  -0.0018547 -0.429183    0.99614    -1.88771    -1.18986  
C -2.37714  -0.656753  -1.5847     -1.00128    -0.474997    0.402525 
C -3.68012  -1.12593   -1.649      -0.00782598  0.478713    0.300311 
C -4.57011  -0.864612  -0.598987    0.986118    0.899438    0.195527 
N -5.93026  -1.21962   -0.674657   -0.824782   -1.43615    -0.0503231
O -6.6777   -1.05212    0.276508    0.526345    0.465095   -0.0889524
O -6.29089  -1.81187   -1.68296     0.0869666   0.321815   -0.105401 
C -4.10021  -0.161455   0.514559   -0.257948   -0.216763    0.132426 
C -2.78887   0.240358   0.61466    -0.308568   -0.00695081 -0.285946 
C  2.30946   0.741428   0.562563    1.35204     0.727203    0.597925 
C  3.59147   1.19413    0.858772   -0.0494605  -0.721582   -0.699405 
H  7.89497   1.41365    0.00887432  0.0882292  -0.380249    0.0781963
H  6.61377   1.5874    -1.13313    -0.222742    0.229102   -0.601656 
H  7.18333  -0.0461307 -0.803086    0.255271    0.0440147   0.147538 
H  7.26234   0.780787   2.4759     -0.534619   -0.173638   -0.61572  
H  6.55817   2.31117    1.98271     0.508613    1.11404     0.399954 
H  5.53617   1.15654    2.70389    -0.461673   -0.444624    0.258376 
H  5.2984   -1.26055   -0.730408   -0.204831    0.0603368   0.0752301
H  3.13563  -2.09294   -1.11341    -0.451125    0.334692    0.183155 
H  0.474271 -1.67481   -0.622768   -0.632473   -0.208166    0.0290775
H -0.314157  1.24011   -0.115871    0.355403   -0.127153    0.270498 
H -1.72735  -0.867566  -2.40815     0.338962    0.00629647 -0.0817959
H -4.03139  -1.70176   -2.47562    -0.120228   -0.129593   -0.435347 
H -4.76831  -0.0379159  1.34444    -0.244009    0.216235    0.170859 
H -2.41025   0.730946   1.47727     0.0455535   0.227933    0.608179 
H  1.47733   1.33862    0.905971    0.0867959  -0.0272612  -0.0217101
H  3.69023   2.16229    1.31454     0.236921   -0.0153129   0.31193  
36
Energy=-233.030806323 Properties=species:S:1:pos:R:3:forces:R:3
C  5.63382  -2.0816     2.98364    0.381085   -0.404181  -0.556244   
N  5.20812  -2.34911    1.62194   -0.345229    0.732139   0.694461   
C  5.98858  -3.18895    0.772841  -0.403317   -0.536498  -0.00640576 
C  4.01747  -1.80348    1.20732   -1.12215    -0.756469  -0.967426   
C  3.68079  -0.464514   1.40628    0.231792    0.116834   0.102531   
C  2.52493   0.0968228  0.897793   0.318322    0.596707   0.470189   
C  1.57219  -0.664584   0.230829  -0.0733723  -0.0210444 -0.672615   
C  0.324331 -0.145225  -0.330946  -0.00340327  0.731338   0.161897   
C  0.111656  1.12449   -0.740912   0.829827   -1.07712    1.71745    
C -1.19553   1.6995    -1.02302   -0.0519368   0.0810081  0.0636002  
C -2.21601   2.01953   -0.11305    0.297871    0.218639  -0.577904   
C -3.32314   2.739     -0.535708   0.0658488  -0.130867  -0.829138   
C -3.46921   3.06606   -1.89017    1.56091    -1.03737    0.349732   
N -4.61115   3.71799   -2.39184   -2.10462     1.12093    0.169382   
O -4.58949   4.92693   -2.56339    0.575798   -0.512393  -0.0896703  
O -5.63573   3.06391   -2.53298    0.775577   -0.121724   0.000900754
C -2.46127   2.68463   -2.78112   -0.41072     0.636056  -0.169106   
C -1.32631   2.03651   -2.35351   -0.959573    0.504337  -0.00328112 
C  1.86586  -2.01953    0.0727585  0.626673   -0.558182   0.132834   
C  3.05704  -2.59332    0.506451  -0.262324    1.00036    0.455665   
H  6.69864  -1.8519     2.98701    0.0913413   0.429074   0.102739   
H  5.53608  -3.00621    3.52724   -0.137272   -0.518053   0.626716   
H  5.03642  -1.31792    3.48557    0.20745    -0.114983  -0.358618   
H  5.81362  -4.28705    0.832517  -0.0343233   0.456084   0.346318   
H  5.78799  -2.89476   -0.236136  -0.276027    0.0750435 -0.793282   
H  7.03032  -2.98931    0.923792   0.697631   -0.0245919  0.377643   
H  4.373     0.172603   1.94952   -0.103212   -0.0726803 -0.116753   
H  2.42282   1.16811    1.09931   -0.362834   -0.410474  -0.273771   
H -0.48986  -0.861474  -0.407104   0.0761393   0.102629   0.124673   
H  0.970338  1.8075    -0.753152  -0.460047   -0.146615  -0.0346027  
H -2.14117   1.77997    0.927028   0.209669   -0.14564    0.259645   
H -4.07279   3.07181    0.146598  -0.286138   -0.032114   0.377463   
H -2.54664   3.01027   -3.79946   -0.0866962  -0.0944837 -0.37886    
H -0.532832  1.78683   -3.01395    0.301362   -0.040728  -0.520738   
H  1.15418  -2.66221   -0.424731  -0.0922709   0.0192922 -0.0131422  
H  3.16124  -3.65965    0.423286   0.328163   -0.0642499 -0.172285   
36
Energy=-233.644740033 Properties=species:S:1:pos:R:3:forces:R:3
C -4.80479   -3.30207  -2.74389    0.35614     0.181445    -0.777872 
N -4.06172   -3.60552  -1.55893   -0.738417   -1.10279     -0.288654 
C -3.87483   -5.01304  -1.34117   -0.147087    0.0164249    0.254972 
C -3.22069   -2.66632  -1.03187    0.189942    0.35313      0.827885 
C -2.47244   -1.80658  -1.83372    0.200768   -0.477477    -0.490441 
C -1.63818   -0.880559 -1.27459    0.483683    0.0750916    0.260832 
C -1.51007   -0.731832  0.116152  -0.371701    0.280147    -0.0583209
C -0.704798   0.286301  0.744235   0.0588889   0.524282     0.0705089
C -0.0717184  1.3038    0.10215   -0.194446   -0.50992      0.579482 
C  0.655537   2.3752    0.74606   -0.236221   -0.0984133    0.127622 
C  0.976369   2.40398   2.10928    0.187174    0.301283     0.0886175
C  1.62039    3.50294   2.65849   -0.127621   -0.761945     0.614822 
C  1.93954    4.57929   1.86116    0.15947     0.889068    -0.140034 
N  2.60687    5.74576   2.3874     0.1551     -0.99842      0.46024  
O  2.83015    5.77102   3.5807    -0.126425    0.0513043    0.261688 
O  2.97462    6.58879   1.6104     0.0415107   0.601339    -0.490637 
C  1.62385    4.59319   0.50625    0.16578    -0.520556     0.40987  
C  1.0189     3.48888  -0.0182971 -0.381854   -0.100614    -1.0393   
C -2.33381   -1.53995   0.917109   0.405624    0.00747449  -0.0253219
C -3.14422   -2.49396   0.372439  -0.303435   -0.185488    -0.757299 
H -5.77227   -2.94967  -2.44135   -0.823169   -0.000515853 -0.0614941
H -4.89622   -4.12789  -3.48304    0.1262      0.339106     0.702239 
H -4.30241   -2.47717  -3.22632   -0.155346    0.281029    -0.537357 
H -3.24926   -5.10424  -0.484678   0.478736   -0.369962     0.769667 
H -4.79964   -5.58682  -1.17239    0.0614296   0.458629    -0.0628464
H -3.35786   -5.45548  -2.18912    0.126015   -0.204362    -0.278921 
H -2.44719   -1.99138  -2.91506   -0.0178427   0.352628     0.479042 
H -0.999718  -0.321776 -1.93144    0.10453     0.240079    -0.107754 
H -0.725186   0.28363   1.84096    0.124807   -0.126581    -0.476346 
H -0.154752   1.34899  -0.97181    0.146705    0.123032    -0.0630549
H  0.735213   1.57129   2.74608    0.00437483 -0.0730808    0.0314541
H  1.89612    3.49287   3.71618   -0.115561    0.146011    -0.40952  
H  1.9292     5.42529  -0.0794137  0.00457988  0.445142    -0.375112 
H  0.764852   3.47527  -1.07892    0.105656    0.029436     0.226303 
H -2.29895   -1.42594   1.98675   -0.0162379   0.0599435    0.164904 
H -3.81131   -3.06731   0.991542   0.0682511  -0.225896     0.110135 
36
Energy=-232.949234092 Properties=species:S:1:pos:R:3:forces:R:3
C  0.730506  5.25779   -0.596603   0.0904595  0.531786   0.0222309 
N  0.968868  4.39821    0.524134   0.63113   -0.129641  -0.254763  
C  1.27419   5.05008    1.76763   -0.0359956 -0.460172   0.0719371 
C  0.417041  3.14871    0.485723   0.0604069 -1.32115    0.241853  
C -0.845418  2.91122   -0.0544466 -0.20198    0.73777    0.275448  
C -1.36953   1.64986   -0.0744143 -0.195101  -0.590622   0.360245  
C -0.665491  0.539108   0.418775   0.109969   0.396911  -0.114612  
C -1.14469  -0.818947   0.343701  -0.717407  -0.961671  -0.639595  
C -2.29501  -1.21663   -0.262088   1.69258    0.712342  -1.47205   
C -2.64857  -2.58008   -0.701851  -0.436826  -0.508394   1.24303   
C -2.63075  -3.27926   -1.9155     0.126955   0.702964   0.383246  
C -3.1249   -4.5732    -1.99052    0.399652   0.0596209 -0.481527  
C -3.64617  -5.17388   -0.866431  -0.203197  -0.257093   0.0192411 
N -4.16305  -6.52059   -0.91999    0.582867  -0.307163   0.214044  
O -3.42692  -7.40195   -1.31464    0.0250189  0.279038  -0.310173  
O -5.26862  -6.70601   -0.480673  -0.587349   0.0639131  0.167341  
C -3.69424  -4.50581    0.353      0.153152  -0.461152  -0.625208  
C -3.17413  -3.24612    0.410228  -0.140074   0.181034   0.670526  
C  0.641077  0.771963   0.878976  -0.410515  -0.216363   0.158327  
C  1.16268   2.03211    0.938352  -0.226331   0.805616  -0.400924  
H -0.290876  5.58318   -0.54526   -0.796986   0.479167  -0.546883  
H  0.972509  4.86747   -1.6094    -0.173219  -0.237352   0.926118  
H  1.34959   6.12375   -0.416518   0.265555   0.444671  -0.263398  
H  2.15912   5.61119    1.57978    0.825886   0.732583   0.189259  
H  0.499299  5.72478    2.16425   -0.14441   -0.159355  -0.283406  
H  1.49598   4.31043    2.53298   -0.0839291 -0.115409  -0.0153304 
H -1.47067   3.77351   -0.318277   0.304666  -0.526494  -0.150804  
H -2.38736   1.53652   -0.394608  -0.209515  -0.115473  -0.184607  
H -0.444654 -1.58271    0.704044  -0.334494   0.257732  -0.0907078 
H -2.9176   -0.456699  -0.706164  -0.194198   0.151902   0.00917795
H -2.22624  -2.82534   -2.80285    0.0508711  0.143553  -0.0904279 
H -3.06934  -5.11717   -2.93702   -0.090513   0.193522   0.390586  
H -4.06364  -5.02416    1.20359   -0.31722   -0.144189   0.515823  
H -3.1975   -2.70386    1.3563     0.0222177 -0.236482  -0.209235  
H  1.23102  -0.0595326  1.22384    0.0900759 -0.162926   0.0254332 
H  2.18307   2.19105    1.23928    0.0677919  0.0369761  0.249788  
36
Energy=-233.544240772 Properties=species:S:1:pos:R:3:forces:R:3
C -0.440309  -4.57146    3.13461   -0.555861    0.127808   0.103184  
N  0.424311  -4.04863    2.12013   -0.00554155 -0.650561   0.0480787 
C  1.22955   -5.0255     1.44044    0.380501    0.494928  -0.401296  
C  0.0718865 -2.87527    1.51495    0.334303    1.14725   -0.455849  
C -1.25633   -2.54532    1.25236   -0.0794774  -0.784082  -0.157161  
C -1.57441   -1.36498    0.642666   0.0196574   0.521271  -0.776228  
C -0.597238  -0.425345   0.275371   0.362611   -0.087462   0.627109  
C -0.847213   0.879126  -0.288708  -1.05487     0.609881  -0.211404  
C -1.95288    1.1853    -1.01818    0.714949   -0.0336251  0.325566  
C -2.30317    2.49203   -1.53       0.202006    0.217708   0.306123  
C -1.39045    3.54632   -1.66245   -0.171045    0.262603  -0.0958371 
C -1.81687    4.79954   -2.07683    0.95723    -0.107796  -0.00123762
C -3.14901    5.01381   -2.35177   -0.553079    0.549989  -0.0133846 
N -3.63038    6.30477   -2.7816     0.721418   -0.399696  -0.455597  
O -2.82513    7.08022   -3.25562    0.231022    0.110033   0.17723   
O -4.81544    6.50918   -2.72247   -0.72115     0.149383   0.196363  
C -4.0871     3.99516   -2.2176     0.644742    0.095065  -0.154336  
C -3.64012    2.76327   -1.83908   -0.559829   -0.967663   0.201723  
C  0.730241  -0.724322   0.624     -0.191       0.0453318 -0.125322  
C  1.06567   -1.91568    1.19995   -0.418458   -0.681122   0.401511  
H -0.0389466 -5.52755    3.41124   -0.250726   -0.537205   0.281575  
H -1.52304   -4.65002    2.8934     0.594466   -0.144443  -0.0317255 
H -0.335979  -3.92281    3.99133   -0.231961    0.316368   0.47737   
H  1.30241   -5.84785    2.11249    0.32834    -0.810377   0.221349  
H  0.849018  -5.38655    0.472023  -0.196286    0.213482   0.142692  
H  2.22855   -4.62805    1.27904    0.177792    0.0670951 -0.154339  
H -2.02428   -3.31492    1.40088    0.245557    0.590879   0.0929355 
H -2.59746   -1.20849    0.359408  -0.287613    0.236439   0.0593076 
H -0.17095    1.68847    0.0127305 -0.0627091  -0.50242   -0.348799  
H -2.66129    0.396041  -1.21198   -0.097553   -0.0421889 -0.11178   
H -0.346198   3.39591   -1.45278    0.0816508  -0.0568379  0.0128385 
H -1.08534    5.60073   -2.21024   -0.384994   -0.211979   0.0780807 
H -5.09625    4.19373   -2.48371   -0.586519    0.0304007  0.00973053
H -4.3566     1.94809   -1.73051    0.136082    0.198951  -0.0822391 
H  1.50406   -0.0104587  0.400512   0.0991521   0.143869  -0.0124963 
H  2.07625   -2.10952    1.51331    0.177189   -0.111275  -0.173737  
36
Energy=-233.407678053 Properties=species:S:1:pos:R:3:forces:R:3
C -6.38949    1.57547    1.95959  -0.511019   -0.779865   0.155055  
N -5.04343    1.74342    2.41634  -1.15105     1.53759    0.562588  
C -4.94533    2.15156    3.79015   0.247792   -0.0205205  0.140629  
C -4.0284     1.09609    1.76988   0.877155    0.171151  -0.340339  
C -4.17422   -0.194288   1.26426  -0.472975   -0.182215   0.704133  
C -3.13802   -0.814448   0.625668  0.768911   -0.369471   0.0951952 
C -1.89789   -0.185805   0.426724 -0.402684    0.876588  -1.1218    
C -0.882238  -0.723773  -0.461213  0.845644   -0.701513   0.813062  
C  0.100252  -0.0383039 -1.10403  -0.668763   -0.527738   0.41765   
C  1.24028   -0.628666  -1.76983  -0.125379   -0.235213   0.114624  
C  1.36329   -1.99437   -2.0559    0.315003   -0.0672286 -0.162683  
C  2.52227   -2.49167   -2.63344  -0.75005    -0.637797   0.0601013 
C  3.56517   -1.63946   -2.92018   0.83733     0.0966061 -0.0898128 
N  4.78932   -2.11672   -3.51738  -0.907564   -0.327353  -0.328149  
O  4.79999   -3.25097   -3.95076  -0.00334243 -0.260198   0.142045  
O  5.7033    -1.34046   -3.62567   0.626765    0.44586    0.0973359 
C  3.48545   -0.279645  -2.63701  -0.433345   -0.48469   -0.154125  
C  2.32446    0.19189   -2.09815  -0.247602    1.0418     0.359359  
C -1.78751    1.14614    0.859005  0.0660819  -0.18647    0.0705136 
C -2.80226    1.7647     1.53074  -0.788766   -0.170302   0.2242    
H -6.43505    1.8643     0.927004 -0.246531    0.33468   -0.564881  
H -7.16958    2.10022    2.55352   0.891867   -0.155311  -0.363734  
H -6.59402    0.516276   2.00286  -0.83341    -0.568393  -0.0132309 
H -4.04616    2.71637    3.86567   0.783556    0.592763   0.473224  
H -5.78448    2.76255    4.15826   0.262541   -0.242619  -0.557238  
H -4.85677    1.28223    4.43704  -0.0498523  -0.275311   0.355666  
H -5.07899   -0.757707   1.5251    0.405649    0.227103  -0.428763  
H -3.26198   -1.84582    0.356873  0.0407503  -0.266412  -0.324031  
H -0.798597  -1.8142    -0.376374 -0.152989    0.300397  -0.446897  
H  0.0575813  1.03876   -1.08321   0.0927221   0.0977398 -0.14937   
H  0.557906  -2.67372   -1.83933  -0.0789517  -0.0281921  0.00376538
H  2.58672   -3.55377   -2.8837    0.118272    0.418871   0.113226  
H  4.29633    0.347259  -2.91648   0.419597    0.403474   0.00858757
H  2.23729    1.25506   -1.87074   0.044452   -0.222336  -0.112696  
H -0.868558   1.67881    0.685429  0.0621134   0.0829128  0.00808107
H -2.72705    2.80166    1.80659   0.118066    0.0816144  0.238706  
36
Energy=-232.887437243 Properties=species:S:1:pos:R:3:forces:R:3
C -4.40388   -3.17336    3.55761  -0.166344   -0.129441   0.349296  
N -3.94477   -3.30429    2.20717   0.289063    0.358605   0.0900768 
C -4.70326   -4.19494    1.37304   0.312684    0.212216  -0.212678  
C -3.22969   -2.26334    1.68534   0.947365    0.449016  -0.813666  
C -3.52344   -0.935278   1.98858  -0.848626   -0.247866  -0.0997425 
C -2.79052    0.0824017  1.44703   0.529935    0.551879  -0.597881  
C -1.70417   -0.152471   0.588328  0.87014    -0.765084   0.738258  
C -0.7258     0.838292   0.173114 -0.141088    1.40761   -1.4655    
C  0.0121185  0.759504  -0.966026 -0.527241   -0.918075   0.767016  
C  0.869502   1.71042   -1.6679    0.269777    1.5305     0.922856  
C  2.15351    2.07362   -1.24184  -0.335767   -0.0507902 -0.165497  
C  2.79919    3.16586   -1.80237   0.568954   -0.307742   0.159488  
C  2.17122    3.90614   -2.77898   0.0877376  -0.0224529 -0.0799788 
N  2.8369     5.03558   -3.38373  -0.0782762   0.147122  -0.775361  
O  3.51016    4.84067   -4.37528   0.00227911 -0.267197   0.345826  
O  2.59908    6.12454   -2.92845  -0.0190764   0.376961   0.416613  
C  0.890496   3.58482   -3.21734   0.998706   -0.0623311  0.0237309 
C  0.287676   2.48829   -2.67435  -1.0133     -0.701543   0.0905044 
C -1.35812   -1.49437    0.35881  -0.31721     0.153803  -0.21182   
C -2.10407   -2.52003    0.863924 -0.696895   -0.114428   0.556663  
H -5.47257   -3.08436    3.51624  -0.891022    0.342452   0.489873  
H -3.96224   -2.36758    4.18399  -0.13811    -0.482222  -0.891488  
H -4.18151   -4.1199     4.02686   0.0798849  -0.424522   0.554212  
H -4.4874    -5.17182    1.73679  -0.131752   -1.1667     0.151232  
H -5.79438   -4.04512    1.37371   0.172098    0.281739   0.209356  
H -4.35842   -4.13082    0.343959  0.0664365   0.12661   -0.00956389
H -4.44595   -0.718147   2.54168   0.583151   -0.0124445 -0.0765499 
H -3.12631    1.08685    1.61929   0.131497    0.38757    0.114821  
H -0.799285   1.80262    0.690708  0.242502   -0.329399  -0.123212  
H -0.0153148 -0.165353  -1.51939  -0.249885   -0.382411  -0.0939162 
H  2.65879    1.50568   -0.480798 -0.0473572  -0.0745544  0.146624  
H  3.81537    3.41276   -1.48414  -0.411024   -0.0179269 -0.110241  
H  0.463037   4.15649   -4.00418  -0.42828     0.280737  -0.339164  
H -0.715125   2.21472   -3.00479   0.225361    0.0958116  0.0746291 
H -0.504398  -1.71718   -0.257521  0.145298   -0.0674664  0.0617221 
H -1.79685   -3.54191    0.728231 -0.0816158  -0.158038  -0.196542  
36
Energy=-232.98740853 Properties=species:S:1:pos:R:3:forces:R:3
C -6.31323   0.66035   -2.14608   -0.472102    -0.0147052  -0.338111  
N -5.77274  -0.55955   -1.6251    -0.445828     0.0822552   0.561699  
C -6.37846  -1.77325   -2.09889    0.368888    -0.129007    0.288237  
C -4.48594  -0.53209   -1.16618    0.9476      -0.344096    0.897495  
C -3.49009   0.214211  -1.79332   -0.388078    -0.168744   -0.695689  
C -2.21222   0.217279  -1.31046    0.54294     -0.326575    0.206369  
C -1.84501  -0.501029  -0.160725  -0.383469     0.342566   -0.352222  
C -0.525167 -0.444873   0.417788   1.09516      0.530719    0.525368  
C  0.421043  0.500287   0.173392  -1.98973      0.606887    1.21375   
C  1.60289   0.806735   1.00036    0.875708    -0.952003   -0.462512  
C  1.91023   1.7387     1.99991   -0.500008    -0.292983   -0.510593  
C  3.18737   1.79966    2.53776   -0.249952     0.464586    0.323574  
C  4.16501   0.944524   2.0805     0.562004    -0.433053   -0.259738  
N  5.50953   0.956276   2.60518   -0.372944     0.840285    0.683056  
O  5.97649   2.04078    2.88846    0.0108139    0.140608   -0.086623  
O  6.06167  -0.0941782  2.80854    0.127992    -0.561155   -0.294602  
C  3.90128   0.0156485  1.07886   -0.106342     0.22309     0.726359  
C  2.63056  -0.0474211  0.587019   0.0960219   -0.507931   -0.583214  
C -2.87241  -1.17799    0.517002   0.560321    -0.146319   -0.180419  
C -4.1452   -1.21921    0.0252075 -0.457582     0.528162   -0.641982  
H -5.78846   0.889213  -3.05381    0.164822     0.757839   -0.704881  
H -6.34138   1.54307   -1.4703     0.396536    -0.843497   -0.145604  
H -7.32909   0.416889  -2.41875   -0.508065     0.257633   -0.0907579 
H -7.40697  -1.69409   -1.83597   -1.07308     -0.270905    0.0410529 
H -6.29865  -1.96502   -3.18048    0.197351     0.283145    0.0586759 
H -5.95833  -2.62918   -1.57649    0.139471     0.00797635  0.0212474 
H -3.7143    0.670465  -2.76577    0.186231     0.0307918   0.596161  
H -1.4593    0.713462  -1.89205    0.257793     0.19123    -0.0267186 
H -0.348249 -1.17748    1.21479    0.036577     0.301847   -0.264725  
H  0.184335  1.27628   -0.536634  -0.000799268  0.110468   -0.226454  
H  1.15821   2.41332    2.36924   -0.15742      0.0563498   0.00732665
H  3.39977   2.50796    3.34278    0.00556513  -0.263081   -0.361447  
H  4.67348  -0.653894   0.788916   0.398172    -0.347394   -0.303284  
H  2.39906  -0.770137  -0.196394   0.122601     0.149599    0.229972  
H -2.6417   -1.70389    1.42725    0.0643819   -0.0558018   0.172288  
H -4.93447  -1.69285    0.581755  -0.0515458   -0.248788   -0.0230505 
36
Energy=-232.825263696 Properties=species:S:1:pos:R:3:forces:R:3
C -2.14634    2.73455    4.8165   -0.495738   0.53016  -0.329038  
N -2.17606    1.32372    4.57768  -0.189935   0.179763  1.45583   
C -2.86021    0.578793   5.59773   0.268406  -0.13255   0.0489896 
C -2.03242    0.852866   3.30297   0.489023  -0.675867 -0.680643  
C -2.57222    1.51499    2.20197  -0.677173   0.125017  0.557435  
C -2.413      1.01535    0.940571  0.0897302 -0.51727  -0.416097  
C -1.68808   -0.160724   0.68754  -0.077596   1.40943   0.654051  
C -1.42539   -0.604873  -0.661141  0.88475   -0.667848 -1.51729   
C -0.815953   0.0735394 -1.66946   0.845945  -0.922636  2.44751   
C -0.216973  -0.51957   -2.87584  -0.944466  -0.071704 -0.985333  
C  1.0383    -1.05016   -3.1997   -0.468396   0.357218  0.511181  
C  1.30277   -1.50012   -4.48488   0.471394  -0.322611  0.328323  
C  0.328204  -1.41699   -5.45413  -0.394881  -0.311019 -0.400495  
N  0.536343  -1.91426   -6.79386   0.571603   0.926895 -0.118627  
O  0.0974531 -1.22845   -7.69468  -0.380181  -0.106698 -0.00988167
O  1.21278   -2.89685   -6.957     0.173422  -0.548357  0.208025  
C -0.925426  -0.882665  -5.17385   0.579513  -0.40428  -0.00217508
C -1.17318   -0.475519  -3.89578  -0.646752   0.413926 -0.031639  
C -1.07147   -0.773292   1.79103  -0.400252  -0.259943 -0.748647  
C -1.25295   -0.305271   3.06051  -0.374502   0.890869  0.439776  
H -1.14273    2.99822    5.09031   0.547165   0.418927  0.501183  
H -2.87517    3.11449    5.56558   0.446778  -0.516381 -0.366753  
H -2.35579    3.21666    3.87348  -0.0465562  0.605459 -0.118398  
H -3.04919   -0.38682    5.19141  -0.203418  -0.959029 -0.0746899 
H -2.30952    0.467639   6.54503   0.119624   0.191076 -0.313422  
H -3.8156     1.04753    5.82033  -0.283474   0.110098  0.128849  
H -3.25597    2.35423    2.38153   0.427219  -0.277699 -0.284245  
H -2.94246    1.49746    0.141461  0.0429265  0.113317 -0.366324  
H -1.63699   -1.67298   -0.793796  0.222253   0.241051 -0.194964  
H -0.517798   1.09234   -1.48114  -0.0757695  0.278425 -0.0150357 
H  1.81048   -1.12334   -2.45443   0.0644708  0.047658  0.152451  
H  2.27537   -1.94508   -4.71052  -0.393046   0.202467  0.00396403
H -1.66087   -0.879693  -5.9405   -0.438747   0.156783 -0.392187  
H -2.15003   -0.0564008 -3.65135   0.216644  -0.175196 -0.114053  
H -0.469691  -1.65168    1.63403   0.129039  -0.12742  -0.0776377 
H -0.730649  -0.748675   3.88974  -0.0990216 -0.202028  0.120014  
36
Energy=-232.770435693 Properties=species:S:1:pos:R:3:forces:R:3
C -5.82963   3.19614   -0.644346  -0.401782   0.0584747  -0.378234 
N -5.71384   1.83551   -0.213836  -0.689139   0.790088    0.8925   
C -6.94303   1.09268   -0.184758   0.0181182  0.171781    0.403808 
C -4.49709   1.22033   -0.304861   0.918549  -0.694821    0.677583 
C -3.6355    1.43481   -1.37894   -0.949269   0.00779381 -0.490019 
C -2.42689   0.801164  -1.44096    0.40598   -0.728731    0.128328 
C -1.9849   -0.0679505 -0.430028  -0.716211   1.93534     0.0272718
C -0.63175  -0.581284  -0.4367     1.61439   -1.09875     0.872398 
C  0.478357 -0.0853677  0.171659  -2.73875   -1.3295      0.357288 
C  1.68585  -0.865314   0.446533   1.07803    0.156731   -0.649925 
C  1.93465  -1.98164    1.25526   -0.462491   0.452292   -0.324479 
C  3.20774  -2.52719    1.33092   -0.317299  -0.323495    0.395977 
C  4.23878  -1.96294    0.61349    0.261406  -0.185061   -0.229617 
N  5.5623   -2.53934    0.652542   0.336764   0.618875   -0.415819 
O  6.12896  -2.72378   -0.40544   -0.289724  -0.0526444  -0.0262215
O  6.07304  -2.69443    1.73178   -0.0285338 -0.384067    0.621485 
C  4.03327  -0.845107  -0.188913   0.0322677 -0.82479     0.154881 
C  2.767    -0.344902  -0.272377  -0.0568506  0.804283   -0.194549 
C -2.81872  -0.209382   0.691525   0.677998  -0.369683   -0.437784 
C -4.0444    0.388881   0.749376  -0.57923    0.720544   -0.61218  
H -4.85696   3.55213   -0.925243   0.395912   0.445293    0.1839   
H -6.31965   3.898      0.0655436  0.349275  -0.646041   -0.0787632
H -6.42687   3.16014   -1.54302   -0.484526   0.587472   -0.633407 
H -6.70917   0.104302  -0.503573  -0.0474574 -0.998444   -0.137252 
H -7.44072   1.04451    0.796559   0.226785   0.16673    -0.0673151
H -7.64585   1.52209   -0.894462  -0.160735   0.0842346  -0.104534 
H -4.0101    1.99601   -2.24429    0.362036  -0.0858341   0.437122 
H -1.85121   0.9096    -2.33994    0.387896   0.0881756  -0.111302 
H -0.597987 -1.59452   -0.855558   0.367419   0.210257    0.0222402
H  0.394405  0.865856   0.672111   0.180347   0.232768   -0.095258 
H  1.1405   -2.43536    1.8214    -0.170621  -0.00458982  0.0339111
H  3.37596  -3.42047    1.93804    0.0049774  0.392592   -0.204726 
H  4.84767  -0.470818  -0.759278   0.404735   0.335867   -0.300217 
H  2.58084   0.52897   -0.897944   0.0998273 -0.244121    0.122444 
H -2.4966   -0.831307   1.50871    0.136583  -0.0748319   0.141079 
H -4.6489    0.318946   1.63635   -0.166673  -0.214191    0.0193852
36
Energy=-233.067562154 Properties=species:S:1:pos:R:3:forces:R:3
C -0.599957   0.171431   5.5626    0.0681195  0.181235   0.517979 
N -1.72922   -0.32076    4.83169   0.748721  -0.916221   0.884424 
C -2.98313   -0.299418   5.53223   0.0530409  0.0363423 -0.0453317
C -1.65152   -0.303236   3.46755  -0.371856  -0.699609  -0.965025 
C -1.03482    0.735363   2.77258  -0.26953    0.495226   0.616405 
C -0.977148   0.723783   1.40779  -0.417877   0.0343146 -0.72417  
C -1.50672   -0.330236   0.645368  0.201413  -0.313939   0.349251 
C -1.4103    -0.455401  -0.788562  0.964884   0.545453  -1.51509  
C -1.12399    0.576249  -1.62647   0.460248   1.37556    0.209427 
C -0.767529   0.736845  -3.05356  -1.05148   -2.13615    0.231849 
C -1.22714    1.66732   -3.99436   0.182988  -0.0134623  0.339112 
C -1.04257    1.44709   -5.35139  -0.161426   0.846659   0.189249 
C -0.411078   0.30093   -5.77992   0.159685  -0.636378  -0.521606 
N -0.1978     0.0258736 -7.18056  -0.123079   1.00797    0.256871 
O -0.68544    0.797557  -7.98128  -0.229326   0.0561226 -0.107062 
O  0.512081  -0.900408  -7.47675   0.25987   -0.659759  -0.122988 
C  0.0459067 -0.652918  -4.87605   0.151571   0.705079  -0.0432707
C -0.118583  -0.400339  -3.54573   0.343973  -0.823108   0.318651 
C -2.04625   -1.4155     1.35548  -0.0571358  0.208304  -0.1966   
C -2.14309   -1.39995    2.71707   0.338001   0.477323   0.60066  
H -0.544113   1.23118    5.40278   0.632837   0.843825   0.11871  
H  0.385144  -0.310452   5.37813  -0.840803   0.148789  -0.337915 
H -0.856185   0.0193784  6.6003    0.276322  -0.0516651  0.481378 
H -3.61088   -1.00175    5.03638  -0.779987  -0.565178  -0.239338 
H -2.92659   -0.560846   6.60062   0.338754  -0.0170862 -0.485231 
H -3.44219    0.682942   5.45307  -0.222008   0.386308   0.0995006
H -0.737761   1.63235    3.33049   0.14284   -0.494714  -0.384246 
H -0.595416   1.59783    0.916192  0.247614   0.114057  -0.209822 
H -1.44121   -1.47407   -1.19426  -0.374753   0.410513   0.167245 
H -0.990478   1.55395   -1.1922   -0.468048   0.330531   0.635215 
H -1.7215     2.56831   -3.67675  -0.134471   0.076085   0.114092 
H -1.37465    2.20115   -6.0697    0.0931247 -0.396121   0.206965 
H  0.567108  -1.50002   -5.24944   0.178122  -0.556785  -0.125445 
H  0.234754  -1.13201   -2.8181   -0.0626342  0.186989  -0.250194 
H -2.4222    -2.26365    0.809908 -0.0209278 -0.143699  -0.109928 
H -2.50597   -2.2596     3.25219  -0.256791  -0.042818   0.0462826
36
Energy=-232.731531755 Properties=species:S:1:pos:R:3:forces:R:3
C  4.51981    0.535819 -0.455878   0.0504813  0.815812   -0.293691  
N  3.61936    0.199786  0.604614   1.01318   -0.621073    0.352237  
C  4.20409    0.236057  1.91637    0.0619515 -0.663505    0.215292  
C  2.27367    0.346199  0.417767  -0.956304  -0.488345    0.0736544 
C  1.73725    1.39803  -0.322428   0.533043   0.498315    0.465334  
C  0.386432   1.51717  -0.487398  -0.814751   0.123768    0.39353   
C -0.518097   0.587571  0.0514478  0.604357  -1.13172    -0.922767  
C -1.92059    0.567302 -0.323599  -1.87009    0.0924625   0.835655  
C -2.74018   -0.512345 -0.42853    1.56029    0.0800021  -0.00587418
C -4.18523   -0.678773 -0.583849  -0.825966   1.70817    -0.271322  
C -4.86869   -0.608206 -1.80451    0.181857  -0.0708316   0.360636  
C -6.25094   -0.495526 -1.83258    0.044976  -0.346458   -0.591693  
C -6.95829   -0.443036 -0.65232   -0.0763454 -0.071592   -0.0216341 
N -8.39827   -0.339928 -0.664476  -0.424216  -0.448077    0.458379  
O -9.0457    -1.36093  -0.777774   0.359887   0.0751588  -0.25315   
O -8.87489    0.74617  -0.457381  -0.0738971  0.545396   -0.0763765 
C -6.3132    -0.495575  0.579241  -0.438017  -0.367629   -0.815389  
C -4.9566    -0.63789   0.582281   0.988709  -0.0136745   0.649114  
C  0.0340141 -0.51798   0.719323  -0.256598   0.298359   -0.035341  
C  1.37926   -0.629862  0.922724   0.817204   0.442492   -0.253486  
H  4.74769   -0.367347 -0.988883   0.548661  -0.536026   -0.378251  
H  5.4505     1.06337  -0.152303  -0.644311  -0.410315    0.00879536
H  3.97911    1.17794  -1.13479    0.201248   0.260549   -0.50039   
H  3.93262    1.17233   2.34405   -0.134748   0.897324    0.904445  
H  3.89821   -0.57215   2.59918   -0.107      0.1225     -0.387676  
H  5.28706    0.204219  1.82583   -0.010229  -0.154937    0.0204124 
H  2.40577    2.20993  -0.635452  -0.452998  -0.375922   -0.0922707 
H  0.0176355  2.40367  -0.966415  -0.265203   0.126046   -0.312379  
H -2.36692    1.56815  -0.275453  -0.075148  -0.296506   -0.51953   
H -2.29246   -1.49102  -0.364746   0.511477  -0.269619   -0.0302712 
H -4.33172   -0.648864 -2.73567    0.150073   0.0757392  -0.0600422 
H -6.77078   -0.47889  -2.79401    0.161391   0.0611434   0.393167  
H -6.90241   -0.497142  1.46325   -0.16748    0.112362    0.582834  
H -4.42919   -0.684862  1.53584   -0.149402   0.0382099  -0.209282  
H -0.622845  -1.27659   1.10841   -0.0787249 -0.100197    0.0366559 
H  1.79408   -1.50783   1.38545    0.032638  -0.00738378  0.280674  
36
Energy=-232.947554108 Properties=species:S:1:pos:R:3:forces:R:3
C -5.21077   3.54919    1.43061   -0.42552    0.68047     -0.46213  
N -5.40083   2.42435    0.548677  -2.10159    0.5069       0.836595 
C -6.55109   2.37935   -0.296691   0.0362774  0.0649126    0.321565 
C -4.35251   1.59365    0.328474   1.68513   -1.51221     -0.644966 
C -3.15849   2.07227   -0.291009  -0.402661   0.335376     0.0293338
C -2.05067   1.2853    -0.40822   -0.350199  -0.760975    -0.355833 
C -2.08436  -0.0849201 -0.0366366  1.04957    1.49807     -0.412082 
C -0.871566 -0.854062  -0.0411156 -0.68605    0.0656555    0.0943702
C  0.305722 -0.432824  -0.499449   0.926015  -1.70322      0.321665 
C  1.52051  -1.24525   -0.382767  -1.27809   -0.20478      0.818384 
C  1.64419  -2.47662    0.306789  -0.855042   0.148683    -0.683635 
C  2.81812  -3.18087    0.270956   0.576413   0.912732     0.211805 
C  3.96284  -2.58496   -0.294365  -0.779611   0.0926582   -0.545432 
N  5.1849   -3.29976   -0.342573   1.58227    0.102514    -0.680309 
O  5.3674   -4.27348    0.363605  -0.670929   0.000688391  0.253309 
O  6.07149  -2.90589   -1.11314   -0.988751   0.111297     0.444596 
C  3.83616  -1.34401   -0.971833   0.908188  -1.55777      0.710873 
C  2.6379   -0.709383  -0.973339   0.491478   0.0589778   -0.215951 
C -3.26399  -0.578546   0.42447   -1.73517   -1.24826      0.890517 
C -4.40775   0.206242   0.628054   1.20924    0.715631    -0.328183 
H -4.92511   3.16502    2.372      0.198552  -0.381291     1.35803  
H -6.04016   4.29392    1.60423    0.522633  -1.20098     -0.721759 
H -4.36718   4.05237    1.03658    0.968684   1.29803     -0.165906 
H -6.65076   1.38905   -0.651306  -0.121944  -1.20215     -0.578538 
H -7.47505   2.597      0.233153   0.0280402  0.421017     0.0832149
H -6.38701   3.02305   -1.1517    -0.368613   0.473478    -0.371809 
H -3.1097    3.07018   -0.761936  -0.248851  -0.457036     0.68622  
H -1.19191   1.64371   -0.938601   0.20478    0.283747     0.06313  
H -0.943546 -1.81733    0.420422  -0.0395461 -0.331507     0.192531 
H  0.407227  0.449409  -1.06893    0.129153   0.762747    -0.229125 
H  0.776021 -2.98171    0.736802   0.275655   0.414774    -0.0794392
H  2.83753  -4.11581    0.780764   0.415468  -0.498555     0.0577108
H  4.71632  -0.977837  -1.45724    0.211538   0.292908    -0.133179 
H  2.5179    0.221943  -1.45216    0.143108   0.858183    -0.562393 
H -3.29524  -1.6644     0.674221  -0.149421   0.88373     -0.0964042
H -5.25265  -0.243478   1.10868   -0.3602     0.0755515   -0.106778 
36
Energy=-229.943402171 Properties=species:S:1:pos:R:3:forces:R:3
C -6.30775    1.07838   -1.1201     -0.18698   -0.0149859   -0.200502 
N -6.02154    0.176779  -0.0291622   0.496633   1.21121     -0.313063 
C -7.02338   -0.626244   0.596658   -0.102699   0.342986    -0.408433 
C -4.71022   -0.110809   0.15867     2.55771   -1.08947      0.837561 
C -3.95755   -0.782859  -0.851445   -0.908436  -0.198369    -0.0945562
C -2.61173   -0.96994   -0.732665   -0.949449  -0.486971     0.946251 
C -1.92732   -0.619906   0.461392    1.60922    0.763524    -5.22853  
C -0.460291  -0.537795  -0.220755   -0.667698  -0.445837     4.42723  
C  0.370916   0.501348  -0.273623   -0.0305678  1.14648      1.48263  
C  1.84104    0.637986  -0.0129472  -0.0990094 -1.23515     -0.0814305
C  2.60701    0.96951    1.13179    -1.92244   -0.540036    -0.151738 
C  3.94824    0.696553   1.17619     0.495959   0.227321    -1.34034  
C  4.60231    0.260373   0.00699661 -1.55629   -0.517919     0.130687 
N  5.98502   -0.0475711  0.0268833   2.52476    0.551596    -0.486732 
O  6.41505   -0.980912   0.678088   -0.858447   0.0818315    0.107892 
O  6.75493    0.677436  -0.618526   -1.32658   -0.485725     0.347237 
C  3.83141   -0.056831  -1.14195     2.15035    0.486053     1.09729  
C  2.49349    0.162732  -1.12332     0.670736  -0.0454064   -0.21786  
C -2.66837   -0.106991   1.47902     0.702508   0.998536     1.70641  
C -4.03946    0.16815    1.3793      0.507342  -0.714422    -1.43523  
H -6.69804    0.484149  -1.90109    -0.49638   -0.529963    -1.59541  
H -5.54533    1.77646   -1.57183    -0.275463  -1.10676      1.19529  
H -7.11407    1.64511   -0.73443    -0.92591    1.22317      0.0659418
H -7.08418   -0.32086    1.60632    -0.210667   0.202588     1.54683  
H -8.0126    -0.458753   0.178082    0.108428  -0.193295    -0.382206 
H -6.7238    -1.6666     0.582112   -0.205141  -0.395671    -0.249657 
H -4.44568   -1.23905   -1.73099    -0.02328    0.741018     0.483324 
H -2.08204   -1.53777   -1.47039     0.106692   0.0325431   -0.431011 
H -0.0653884 -1.52173   -0.0723668   0.693303  -0.505499    -0.0462593
H  0.0479735  1.46998   -0.538971   -1.1941     1.13156      0.326846 
H  2.13468    1.28741    2.06431    -0.0645001  0.000652362 -0.4832   
H  4.46189    0.938285   2.07736     0.522154  -0.0667533    0.264783 
H  4.36682   -0.465513  -1.97303     0.0039242 -0.0790421   -0.419962 
H  1.89775   -0.045713  -1.96753    -0.317757  -0.378022    -0.888947 
H -2.13227    0.125983   2.42811    -0.537896   0.0319709   -0.659555 
H -4.5136     0.684067   2.18932    -0.290033  -0.143726     0.148416 
36
Energy=-232.623391029 Properties=species:S:1:pos:R:3:forces:R:3
C -2.57791    5.0181   -2.01318   -0.044644   0.160358   0.78852   
N -1.26246    4.68536  -1.52089   -0.573832   0.514529  -0.148922  
C -0.303219   5.66846  -1.12637   -0.330741  -0.0783941 -0.155406  
C -1.07912    3.40416  -1.11785    0.76914   -2.55066    1.08653   
C -1.85185    2.85656  -0.0494248  0.19024    0.608006  -0.129274  
C -1.76967    1.53741   0.287381   1.05167   -0.859171   0.214464  
C -0.814269   0.684249 -0.325826  -1.11497   -0.0248643 -0.720662  
C -0.792081  -0.772451 -0.291666  -0.541603   0.787691   1.55057   
C -1.04928   -1.32338   0.893173   0.978739  -2.1831    -0.695719  
C -1.06237   -2.77955   1.08452    0.0345817  0.387239  -1.23575   
C -0.560588  -3.76897   0.203426   0.593044   1.04908    0.283665  
C -0.646823  -5.09732   0.525004  -1.11355    0.0262016  0.356207  
C -1.40737   -5.48779   1.6449     0.58419    0.860456   0.13343   
N -1.50822   -6.85731   1.99267   -0.361467  -1.21088    1.37608   
O -1.45008   -7.72476   1.14162    0.191295   0.536976  -0.497332  
O -1.66557   -7.15476   3.18503    0.0741955  0.818288  -0.852922  
C -1.92008   -4.49184   2.51679    0.385057  -1.89558   -0.631808  
C -1.7539    -3.18412   2.19924   -0.0450896 -0.328855   0.46204   
C  0.0184999  1.23824  -1.24637    1.45001    0.961024  -1.80271   
C -0.0738132  2.56977  -1.67537   -1.01005   -0.309441   0.888947  
H -2.50582    6.02239  -2.33192   -0.233088   1.26374   -0.352719  
H -3.51217    4.92565  -1.38765    1.09875   -0.165021   0.00574109
H -2.68203    4.42703  -2.88488   -0.642981  -0.766689  -0.957292  
H -0.718725   6.6      -1.40198   -0.253564   1.27315   -0.372103  
H -0.146727   5.72194  -0.0519139  0.307619  -0.311088   0.266168  
H  0.614296   5.53584  -1.68573    0.441238  -0.122566   0.1703    
H -2.48966    3.49255   0.589865   0.249091  -0.216981  -0.824633  
H -2.30662    1.16629   1.13661   -0.451706  -0.178578   0.0837474 
H -0.644524  -1.402    -1.14489    0.0986183  0.313126  -0.377362  
H -1.08068   -0.758698  1.78373   -0.377961   0.541146   0.591276  
H  0.0538373 -3.50712  -0.661249  -0.361336   0.116348   0.301733  
H -0.220829  -5.79045  -0.162366   0.121828  -0.63951   -0.0169683 
H -2.41524   -4.84328   3.39752   -0.272827   0.0470992  0.280272  
H -2.13946   -2.42251   2.81757   -0.439251   0.531679   0.754103  
H  0.793729   0.57322  -1.69269   -0.619143   0.684953   0.189474  
H  0.544711   2.88393  -2.49136    0.168514   0.360286  -0.0116909 
36
Energy=-231.116403417 Properties=species:S:1:pos:R:3:forces:R:3
C  2.37513    1.43874   -3.79502   0.149597   0.253474   0.0214579 
N  2.71027    0.354626  -2.90203  -1.05253    0.366705  -0.0120985 
C  4.04319   -0.12613   -2.7208   -0.142113   0.337847  -0.35023   
C  1.75614    0.0344641 -1.99392  -1.56633   -0.999122   2.12509   
C  1.33447    0.981604  -1.01227   0.57869    0.230813  -0.309311  
C  0.292018   0.722052  -0.171875  0.764943  -0.593321  -0.314395  
C -0.331036  -0.553922  -0.151948 -0.3878     4.14435    0.929773  
C -1.48754   -0.44804    0.755517 -0.499574  -2.56893   -0.373137  
C -2.4484     0.452706   0.952812 -1.29165    2.77147   -0.561582  
C -3.80217    0.509855   1.64189   1.46638   -1.51901   -0.175486  
C -5.03765    1.19874    1.56397   1.39939   -0.0600343 -1.46053   
C -6.13101    0.749806   2.25562   0.595945  -0.393787   1.04504   
C -5.97407   -0.287928   3.19559   0.746649  -0.299814  -0.641661  
N -7.07693   -0.780293   3.9364   -1.98892    0.0244361 -0.0822833 
O -6.9329    -1.40986    4.96744   0.820874   0.0807428 -0.194563  
O -8.21031   -0.553787   3.49021   1.05079    0.147084   0.00310743
C -4.72956   -0.965507   3.27965  -1.88062    0.456482   0.784785  
C -3.68813   -0.534016   2.5261   -1.07638   -0.746108   1.22947   
C  0.161968  -1.50328   -0.990684 -0.324154  -1.98433   -0.48518   
C  1.18375   -1.26347   -1.92019  -0.510246   1.34599    0.781843  
H  3.08917    2.19547   -3.61362   0.79459    1.50177    0.0578498 
H  1.36036    1.93015   -3.83276   0.902813  -1.20618    0.689131  
H  2.59906    1.0278    -4.74427  -0.0923642 -0.0964665 -1.57797   
H  4.1673    -0.941562  -3.38114   0.503957  -1.32647   -0.860707  
H  4.79327    0.605143  -3.01137   0.026844   0.346425   0.343115  
H  4.17384   -0.49408   -1.71092   0.135712   0.246772   0.226993  
H  1.87994    1.92786   -0.847869 -0.286957  -0.544385  -0.629579  
H  0.0400841  1.41917    0.601293 -0.151798   0.314859   0.0241287 
H -1.59799   -1.43358    1.15875  -0.730297  -0.81858    0.360265  
H -2.33559    1.46679    0.68475   0.943807   1.08215   -1.41551   
H -5.20573    1.99184    0.831524  0.331174  -0.17211    0.252944  
H -7.0396     1.29095    2.12906  -0.572143  -0.0433203  0.163019  
H -4.68968   -1.80091    3.94664   0.173581  -0.26369    0.267547  
H -2.74696   -1.00543    2.58077   0.437012  -0.644352   0.422964  
H -0.30365   -2.51474   -0.939838  0.412613   0.701457  -0.222201  
H  1.42284   -2.03639   -2.62199   0.318521  -0.0728282 -0.0620946 
36
Energy=-231.814582866 Properties=species:S:1:pos:R:3:forces:R:3
C -6.26703    1.18945   -1.94262  -0.130867   0.0378157  -0.282098 
N -5.17505    0.674073  -2.73419  -0.118688  -0.893458    0.902663 
C -5.14126    0.713239  -4.16201  -0.467013   0.0590906   0.421475 
C -4.02666    0.429621  -2.05671   2.76601   -0.480624    1.01401  
C -3.31164    1.491     -1.42368  -0.364463  -0.0513846  -0.613296 
C -2.22508    1.24878   -0.635601  1.3037    -0.884689    0.108658 
C -1.68256   -0.0584875 -0.519725 -1.52268   -0.644785    1.53307  
C -0.850526  -0.6321     0.585877  1.01411    2.62642    -1.11008  
C  0.362213  -0.0832366  0.546736  0.611819  -0.402672    2.27106  
C  1.35952   -0.205071   1.6208   -0.913403  -0.220238    0.539642 
C  1.10571   -0.293571   3.01177  -0.801259  -0.601645   -1.08433  
C  2.11366   -0.601595   3.88614   1.09448    0.796608   -0.358706 
C  3.44267   -0.641676   3.42009  -0.864494  -0.553428   -1.14605  
N  4.5127    -0.971168   4.28839   1.18067    0.494912    2.14535  
O  5.18416   -1.97277    4.12699  -0.483458   0.125561   -0.773156 
O  4.73194   -0.213487   5.2438   -0.699818  -0.397271   -1.03055  
C  3.69262   -0.538145   2.02661   0.49504   -0.256205    2.11664  
C  2.65724   -0.301498   1.18365   0.33933    0.127406   -0.0154069
C -2.28004   -1.04864   -1.23416  -1.19205   -1.76973    -1.38584  
C -3.4387    -0.862241  -2.00118   0.373975   1.17486     0.548376 
H -6.18555    2.24224   -1.96239  -0.184562   1.68148     0.392781 
H -6.46063    0.882937  -0.874337  0.946307  -0.293665   -1.28523  
H -7.10629    0.936213  -2.53558  -1.43823   -0.276299   -0.269018 
H -5.95565    0.127854  -4.49438  -1.10382   -0.86984    -0.821742 
H -5.31251    1.70987   -4.56101   0.40353    0.437888   -0.086031 
H -4.23165    0.25593   -4.53049   0.188605   0.253376    0.0809935
H -3.56611    2.55039   -1.6051   -0.271479  -0.821593    0.19248  
H -1.66464    2.06598   -0.228977  0.022774   0.278559    0.451787 
H -1.11285   -1.27338    1.40199  -0.672202  -0.065669   -0.218138 
H  0.712389   0.453648  -0.291169  0.0445272  0.583441   -0.695738 
H  0.0880318 -0.29119    3.40934   0.285964   0.192008   -0.372634 
H  1.85259   -0.687023   4.91519   0.269476  -0.169151    0.548262 
H  4.70936   -0.661517   1.71775   0.273172   0.050532   -0.307695 
H  2.81435   -0.201426   0.146185  0.393292  -0.0020083  -0.95293  
H -1.82369   -2.06369   -1.17207  -0.592485   0.730711   -0.0856554
H -3.90712   -1.72446   -2.43043  -0.1858     0.00369436 -0.372934 
36
Energy=-232.051358979 Properties=species:S:1:pos:R:3:forces:R:3
C  4.13343    0.400376   1.19855    0.389267   -0.355544   0.464835 
N  3.28798   -0.574017   1.84438    1.4239      0.212407  -0.759606 
C  3.6899    -1.23173    3.04694    0.184015    0.0616479 -0.235664 
C  1.99454   -0.63495    1.44332   -2.64319    -0.571041  -0.593149 
C  1.11529    0.472475   1.6409     0.597401    0.0337662  0.368061 
C -0.15126    0.477082   1.13476    0.161719   -0.832844   0.34833  
C -0.690654  -0.674919   0.503372   0.0625886   3.30554    0.427517 
C -2.00522   -0.419599  -0.0536796 -0.239221   -1.3964    -0.552994 
C -2.61218    0.703606  -0.43254   -1.27601    -0.211068   1.99846  
C -4.00473    0.849878  -0.956817   0.00255482 -1.46306    0.380416 
C -5.30177    0.753615  -0.395157   1.49493     0.748508   0.697936 
C -6.41369    0.836559  -1.19021    0.305894   -0.37006   -1.09841  
C -6.2623     0.825493  -2.59094    1.05364     0.427992   0.416839 
N -7.38697    0.902185  -3.44924   -2.0554      0.724832  -0.248731 
O -7.42146    0.32428   -4.51927    0.839275   -0.108275   0.280129 
O -8.34645    1.59049   -3.07429    1.07836    -0.563977   0.200821 
C -4.95953    0.907671  -3.14862   -2.24452    -0.208039  -0.136129 
C -3.8836     0.892833  -2.32356   -0.37943     0.259716  -0.536773 
C  0.0991627 -1.77933    0.438115   0.240154   -1.94786   -0.58814  
C  1.4291    -1.81027    0.88065   -0.629599    1.47302    0.0296917
H  3.51242    1.0916     0.696602  -0.657468    0.725395  -0.802401 
H  4.9509     0.0953215  0.483472  -0.841313   -0.476308   0.692381 
H  4.5616     0.913375   2.01927    1.15777     0.968014   0.62777  
H  3.8977    -2.23724    2.79764    0.331077   -1.62425    0.0105851
H  4.61613   -0.830854   3.45093   -0.177085    0.390777   0.120499 
H  2.87563   -1.22826    3.76056   -0.0453466   0.234829   0.384588 
H  1.40079    1.33423    2.27006    0.292708   -0.548432  -0.602391 
H -0.814167   1.28883    1.35581   -0.0287074   0.312541  -0.0597859
H -2.4537    -1.36429   -0.282863  -0.774647   -0.400586  -0.36589  
H -2.27852    1.65662   -0.126948   0.898983    0.905005   0.0294539
H -5.4615     0.783935   0.685265   0.326314   -0.234832  -0.336643 
H -7.36053    0.791595  -0.704551  -0.598263    0.0528475 -0.149075 
H -4.90486    0.983435  -4.21429    0.20987    -0.085712  -0.356845 
H -2.90354    0.933983  -2.70935    0.820467    0.0840421 -0.614723 
H -0.345111  -2.69294   -0.0205663  0.503182    0.607974   0.319174 
H  2.01106   -2.68621    0.677762   0.216139   -0.130578   0.239865 
36
Energy=-231.235613573 Properties=species:S:1:pos:R:3:forces:R:3
C -4.75042    3.31327  -2.81809   0.738579   0.311872   -0.390759
N -4.03414    2.17355  -3.33848  -0.566942   0.73787    -0.151628
C -3.87987    1.92785  -4.73782  -0.160705   0.192557    0.249832
C -3.21839    1.52261  -2.4734    1.99376   -1.53984     1.47136 
C -2.12136    2.19626  -1.85596  -0.244543  -0.0030827  -0.760061
C -1.36654    1.59552  -0.891748  0.608391  -1.35904     0.479982
C -1.55996    0.228979 -0.557282 -2.19482    0.648184    2.10136 
C -1.326     -0.44303   0.806362  3.02668    1.03532    -1.69841 
C -0.0712563 -0.88777   0.769884  1.04258    0.614597    1.70602 
C  0.834058  -1.2609    1.89052  -0.552988   0.488097    0.772969
C  1.48055   -0.461581  2.86529  -1.49789    0.319585   -0.969912
C  2.01755   -1.03078   3.98912   0.770739  -1.24153    -0.471985
C  2.09471   -2.43455   4.08162  -1.02904    0.60263    -0.947   
N  2.65422   -3.04728   5.22984  -0.0389202 -1.30402     2.19801 
O  3.854     -3.03521   5.4311   -0.20571    0.492336   -0.679966
O  1.88726   -3.60132   6.02969   0.28824    0.65342    -1.25981 
C  1.45738   -3.23095   3.09442   1.34656    0.33764     1.95215 
C  0.875072  -2.62598   2.02976   0.25881   -0.279667    0.14662 
C -2.51361   -0.45368  -1.24455  -1.6854    -1.21207    -1.40664 
C -3.36015    0.137338 -2.19302   0.883088   0.942409    0.360804
H -5.52362    3.49393  -3.51445  -0.964573   0.519656   -0.786529
H -4.25165    4.30119  -2.59921   0.196299  -0.953278   -0.304161
H -5.2109     2.95222  -1.93623  -0.454166  -0.0111468   1.21046 
H -4.43036    2.68767  -5.22363  -0.726046   0.786718   -0.821385
H -2.85752    2.03207  -5.09243   0.336997  -0.35177     0.056416
H -4.32719    0.976548 -4.9971    0.219946  -0.427583   -0.205386
H -1.79793    3.19978  -2.18508  -0.661993  -0.546217    0.220056
H -0.506996   2.09593  -0.494246  0.10267    0.314411    0.430871
H -1.85799   -0.441575  1.73538  -0.545113   0.526349   -0.306765
H  0.4532    -1.02509  -0.135125  0.301003   0.296306   -1.13293 
H  1.4225     0.629202  2.84142  -0.0330745 -0.401109   -0.28892 
H  2.45984   -0.373216  4.70072   0.245792  -0.00624653  0.558252
H  1.47141   -4.28807   3.25771  -0.0527324 -0.380961   -0.171005
H  0.410315  -3.19181   1.27156  -0.451508  -0.742387   -0.549324
H -2.63131   -1.53633  -1.00696  -0.164892   0.911145   -0.23681 
H -4.161     -0.449933 -2.5941   -0.129079   0.0288479  -0.375768
36
Energy=-232.21818806 Properties=species:S:1:pos:R:3:forces:R:3
C  2.60743  -0.413945  -4.08798   0.31809   -0.553863  -0.375319 
N  1.58517  -1.37888   -3.76533   0.574553   0.648638  -1.71699  
C  1.66707  -2.72032   -4.24908   0.132569   0.189683  -0.114573 
C  0.715868 -1.07046   -2.77199  -1.94105    0.222866   1.85507  
C  1.17167  -0.895258  -1.43033   0.266955  -0.418871  -0.562251 
C  0.334973 -0.46452   -0.443036 -1.42086   -0.274155   0.505834 
C -1.05496  -0.299259  -0.682784  0.317      1.20616   -0.629887 
C -2.0257    0.461467   0.115999  1.41484   -0.985312   1.6414   
C -2.02348   0.122228   1.4038   -0.541872   1.8554     0.945751 
C -2.70526   0.854987   2.48751   0.197377   0.858285  -0.771074 
C -2.72941   2.25404    2.70912   0.0161759 -0.664945  -1.34152  
C -3.59979   2.80172    3.61347   0.141824  -0.768296   1.13649  
C -4.33746   1.95266    4.462    -0.0470583 -0.717925  -1.14426  
N -5.2575    2.47521    5.40436  -0.288217   1.72606    1.38656  
O -6.36446   1.99453    5.55843   0.393659  -0.636173  -0.485251 
O -4.90392   3.46469    6.06075   0.174219  -0.78972   -0.858076 
C -4.29853   0.550428   4.2447   -0.561778   1.78176    0.928687 
C -3.47433   0.0504758  3.29112  -0.0982648 -0.161979   0.395845 
C -1.51479  -0.600243  -1.92607  -0.793303  -0.516855  -2.34536  
C -0.684652 -0.978583  -2.99062   0.738513   0.266511   1.10314  
H  2.39187   0.478422  -3.56586  -0.351746   1.08619    0.424288 
H  2.83218  -0.136485  -5.1581   -0.746172  -0.725694   0.746825 
H  3.47582  -0.825733  -3.6448    1.77713   -0.0885231  0.131786 
H  0.842845 -2.87238   -4.89244  -1.18079   -0.586403  -0.941446 
H  2.55146  -2.88998   -4.85807   0.252972   0.0695479  0.366585 
H  1.57664  -3.41552   -3.42396   0.324477  -0.349656   0.195998 
H  2.1974   -1.16966   -1.12611  -0.515623   0.423576  -0.583288 
H  0.683194 -0.408022   0.568293  0.214068   0.343546   0.310964 
H -2.64469   1.26971   -0.21517   0.138448   0.0456725 -0.53407  
H -1.52953  -0.73918    1.76008   0.615402  -0.743211   0.079588 
H -2.19072   2.94627    2.05768   0.0174296 -0.478317   0.170362 
H -3.59371   3.86239    3.71004  -0.341645   0.45029    0.310773 
H -4.943    -0.0418356  4.85972  -0.10154   -0.36142    0.146271 
H -3.41022  -0.987517   3.11938  -0.153856  -1.02555   -0.0315497
H -2.61271  -0.509075  -2.09548   0.940402  -0.0469818 -0.0846112
H -1.12088  -1.07753   -3.96377   0.117668  -0.280345  -0.262689 
36
Energy=-231.268481164 Properties=species:S:1:pos:R:3:forces:R:3
C  1.55135  -4.07926    -2.69899   0.116129  -0.324085   -0.793318 
N  1.50666  -2.67575    -3.02679   2.23297   -0.667666   -0.483484 
C  2.01307  -2.22721    -4.28463   0.0901629 -0.259907    0.277268 
C  0.73737  -1.86115    -2.2638   -1.42448    1.64436     1.1254   
C -0.677488 -2.04156    -2.1995    0.37228    0.00103643 -0.688807 
C -1.45144  -1.31368    -1.34421  -0.043271   1.09059     0.423021 
C -0.896984 -0.254668   -0.57754  -0.271634  -3.03436     3.43291  
C -1.36588   0.0272111   0.936087 -0.70907    0.984857   -4.26454  
C -1.77002   1.29496     0.881231 -1.20674    0.0639572   2.48     
C -2.68878   1.8679      1.87001   0.278959  -1.01486     0.268162 
C -3.44052   1.14841     2.8314    1.18879   -0.202884   -0.253984 
C -4.18214   1.80971     3.77376  -0.376127   0.863498   -0.559843 
C -4.34868   3.20461     3.666     0.964439  -0.186749   -0.544805 
N -5.11486   3.92488     4.61552  -0.564849   0.137008    2.07026  
O -5.84227   4.84463     4.29141   0.433701  -0.153353   -0.758465 
O -5.01684   3.58846     5.80386   0.187747  -0.2179     -1.16372  
C -3.60382   3.919       2.69142  -1.57535   -0.265471    1.40612  
C -2.8252    3.23291     1.81871  -0.117493   0.40517     0.0561677
C  0.426198  0.00972737 -0.742123  2.23473    0.787083   -0.256835 
C  1.27553  -0.753985   -1.55509  -1.32941   -0.31885    -0.224651 
H  1.68599  -4.15854    -1.65449   0.36571   -0.193555    1.29072  
H  2.30017  -4.76416    -3.19178  -0.585592   1.34993     0.118301 
H  0.572897 -4.42395    -2.90852  -1.13615   -1.25717    -0.33649  
H  1.94391  -1.17303    -4.30171  -0.161095   1.27819    -0.0974371
H  3.06632  -2.45575    -4.42694   0.083777  -0.453662   -0.11179  
H  1.3814   -2.61404    -5.07435   0.0870165 -0.285241   -0.622094 
H -1.20676  -2.72371    -2.88835   0.671855   0.150478    0.528795 
H -2.51724  -1.41811    -1.36455  -0.343348  -0.302309    0.272116 
H -1.69598  -0.596975    1.74077   0.286969  -0.681423   -0.532055 
H -1.37916   1.98264     0.183178  0.0306177  0.392739   -0.813491 
H -3.32074   0.0702702   2.96185  -0.0869325  0.39146    -0.31097  
H -4.69771   1.21339     4.48999  -0.348706   0.0927097   0.531954 
H -3.70096   4.98419     2.70872   0.0271174  0.353248   -0.206752 
H -2.27502   3.7344      1.07249   0.490273   0.714386   -0.563889 
H  0.845693  0.869107   -0.16947  -0.0946044 -0.86823    -0.382678 
H  2.32582  -0.546017   -1.5281    0.231603  -0.0130193  -0.311094 
36
Energy=-230.961560826 Properties=species:S:1:pos:R:3:forces:R:3
C  1.95554   -0.560848 -4.36664   0.199105    -0.731331    0.410147 
N  0.682659  -1.23792  -4.30272   1.48567      0.283839   -0.608408 
C  0.392364  -2.34953  -5.15141   0.255694    -0.0255306   0.0757244
C -0.0655372 -1.02197  -3.19317  -1.75939     -0.0452413   2.11825  
C  0.42565   -1.37634  -1.90024   0.392851    -0.3115     -0.55108  
C -0.257751  -1.05466  -0.764535 -0.365686    -0.351392   -0.87304  
C -1.55034   -0.470124 -0.829655  3.48941     -0.531229    2.30995  
C -1.93425   -0.131454  0.552292 -2.15092      0.809357   -0.901718 
C -1.31256    0.422121  1.5918    2.76746      0.445944    1.73938  
C -1.69191    0.994968  2.95096  -1.24409     -0.986798   -1.49499  
C -1.13164    1.64719   4.07691   0.893277    -0.173586   -2.10484  
C -1.93784    2.1651    5.05526  -1.13959     -0.994559    0.105452 
C -3.31736    1.87946   5.035     0.804771    -0.0956608  -1.26829  
N -4.1722     2.39421   6.0406   -1.70276      1.64841     1.06543  
O -4.27181    1.85248   7.12537   0.595609    -0.377764   -0.486516 
O -4.82225    3.41772   5.78601   0.8964      -1.09847    -0.362012 
C -3.87139    1.21292   3.91083  -0.217417     0.987282    2.08751  
C -3.04681    0.775445  2.92734  -1.30238      0.489433    1.34547  
C -2.07945   -0.259412 -2.06393  -1.70604      0.719994   -0.853566 
C -1.3883    -0.50838  -3.25803   0.982405    -0.187467    1.28381  
H  2.23006   -0.585981 -5.38615   0.611661    -0.0334259  -1.17643  
H  2.85203   -0.887057 -3.7645   -0.976353    -0.191226   -0.149637 
H  1.7282     0.446634 -4.1356    0.152339     1.20265     0.485876 
H -0.423592  -2.07193  -5.76258  -1.26213      0.141386   -0.928087 
H  1.20776   -2.57641  -5.83366   0.220194    -0.14781     0.343451 
H  0.0858039 -3.19917  -4.55438   0.199456    -0.533659    0.0158644
H  1.33831   -1.98547  -1.77381  -0.350391     0.658859   -0.469358 
H  0.0962991 -1.39244   0.188244  0.260289     0.0860039   0.220126 
H -3.00205   -0.208095  0.556357 -0.909712     0.184067    0.236958 
H -0.262529   0.411241  1.69317   1.62824      0.00143066 -1.24628  
H -0.071398   1.90773   4.11877  -0.262437    -0.313083   -0.153623 
H -1.45825    2.67357   5.85891  -0.105226     0.312435    0.46512  
H -4.93493    1.09781   3.90568  -0.356223    -0.207406   -0.129949 
H -3.42697    0.261225  2.08943  -0.815959    -0.185617   -0.120329 
H -3.11117    0.16022  -2.10745   0.792528    -0.248153   -0.166487 
H -1.83847   -0.198003 -4.17896  -0.000661468 -0.200174   -0.263877 
36
Energy=-233.889144391 Properties=species:S:1:pos:R:3:forces:R:3
C  3.33138   5.0806    1.64144    0.726121  -0.122674    0.284059 
N  3.1421    3.8352    2.34823    0.260793   0.529143    0.266741 
C  3.36147   3.83894   3.7777    -0.434906   0.137629    0.0399993
C  2.50087   2.80305   1.73893   -0.287948  -0.632592   -0.149681 
C  2.86253   2.3661    0.444008  -0.61999   -0.208912    0.669477 
C  2.21063   1.30029  -0.129912   0.100836   0.303319    0.13244  
C  1.16937   0.615836  0.527639   0.528673  -0.0487684  -0.588747 
C  0.528872 -0.542995 -0.021935  -0.113405  -0.248873   -0.145257 
C  0.827015 -1.10732  -1.21523   -0.20643   -0.2418      0.454975 
C  0.213264 -2.30634  -1.72048   -0.411105  -0.110426   -0.216692 
C -0.887797 -2.93723  -1.10774    0.543789  -0.42848    -0.579008 
C -1.40483  -4.1073   -1.62776   -0.375869   0.21044     0.237868 
C -0.918425 -4.63702  -2.81373    0.59524    0.218277   -0.0292491
N -1.42889  -5.86075  -3.33444   -0.450341   0.356638    0.37887  
O -2.33883  -6.41316  -2.74067    0.118601   0.0592791   0.0447359
O -0.938277 -6.2643   -4.36055    0.251478  -0.443931   -0.624983 
C  0.135864 -3.98848  -3.48467   -0.779209  -0.44277     0.604786 
C  0.671003 -2.86258  -2.92607    0.598325   0.404948   -0.544246 
C  0.842928  1.0535    1.79888   -0.346802   0.271078    0.829613 
C  1.48642   2.1028    2.41118    0.145448  -0.00176724 -0.354428 
H  2.68631   5.83573   2.08935   -0.0165255  0.248277   -0.0231971
H  3.05713   4.93184   0.608951  -0.109494   0.0807179  -0.246902 
H  4.38512   5.44447   1.66965   -0.539146  -0.282648    0.137352 
H  2.9362    4.72304   4.30056    0.0703791 -0.434579   -0.397649 
H  2.98685   2.92072   4.2381    -0.0738575  0.263356   -0.140253 
H  4.42414   3.82467   3.93079    0.740149   0.250871    0.249019 
H  3.69601   2.81022  -0.0536308  0.196252   0.297169   -0.22179  
H  2.553     1.02269  -1.10884   -0.0995009 -0.272301   -0.167392 
H -0.225137 -1.01439   0.615104   0.243922   0.290009   -0.210487 
H  1.61916  -0.698791 -1.81756    0.0157004  0.0727433  -0.140813 
H -1.28813  -2.5303   -0.213766  -0.312568   0.136493    0.475988 
H -2.23673  -4.61064  -1.14992    0.0927793  0.0494749   0.0252879
H  0.470727 -4.41864  -4.40401    0.239554   0.00271716 -0.293034 
H  1.4752   -2.37912  -3.48604   -0.164655  -0.0165758   0.368188 
H  0.032332  0.593277  2.34678   -0.0184674 -0.193956   -0.0797072
H  1.19435   2.41781   3.40045   -0.107819  -0.0515271  -0.0458833
36
Energy=-233.200376867 Properties=species:S:1:pos:R:3:forces:R:3
C  2.60246   -3.46992   4.30089   0.478512   -0.262006   -0.654593 
N  1.4476    -3.44087   3.43379   0.546231   -0.925313    0.168002 
C  0.355694  -4.33755   3.74585   0.0161108   0.333161    0.352202 
C  1.3094    -2.43195   2.53337  -0.306554    0.434471   -0.663873 
C  2.35978   -2.06853   1.65977  -0.94548     0.259627    0.215124 
C  2.17467   -1.06152   0.74219   0.00456938 -0.0870715   0.25507  
C  0.959983  -0.355148  0.638951  0.62131    -0.178847   -0.156392 
C  0.705921   0.663551 -0.337745  0.224752    0.697242   -0.949393 
C  1.64563    1.18258  -1.16167   1.10903    -0.529184   -0.605626 
C  1.56504    2.11942  -2.26971  -1.83675     0.391426    0.0882921
C  2.33002    2.23375  -3.44765  -0.45023     0.1474      1.13724  
C  2.0335     3.20283  -4.38562  -0.0980259   0.109508   -0.317675 
C  0.923351   4.02128  -4.23926  -0.00753741 -0.399211    1.19837  
N  0.622214   5.04162  -5.1867    0.435807    0.711097   -0.538232 
O  1.21809    6.10167  -5.1035   -0.17555    -0.464067    0.162465 
O -0.186845   4.77796  -6.04248  -0.372055   -0.0722701  -0.17742  
C  0.100722   3.88171  -3.1052    0.688149    0.260417   -1.10579  
C  0.441372   2.95487  -2.16128  -0.69461     0.258508    0.212172 
C -0.0569276 -0.738166  1.49532  -0.694158   -0.162477    0.526488 
C  0.0863654 -1.75322   2.41138   0.44924     0.0452968  -0.162278 
H  2.84268   -4.50995   4.51903   0.163485   -0.00511549  0.0937447
H  2.35594   -2.95263   5.21468   0.041866    0.199916    0.601467 
H  3.49987   -2.97844   3.85741  -0.790764   -0.363003    0.17802  
H  0.409664  -5.34849   3.28656   0.373274    0.59471     0.186309 
H  0.236377  -4.42865   4.82885   0.175525   -0.216828    0.0222343
H -0.53409   -3.84699   3.39867  -0.565022   -0.245775   -0.278419 
H  3.26728   -2.63068   1.65651   0.364927   -0.107646    0.125497 
H  3.0156    -0.855173  0.107498 -0.0157044   0.210609   -0.30018  
H -0.334536   0.981442 -0.451552  0.335697   -0.134769    0.17656  
H  2.65838    0.823303 -1.11213   0.29969    -0.43428     0.438967 
H  3.16744    1.59783  -3.58682   0.534818   -0.406723   -0.129697 
H  2.63043    3.31197  -5.28311   0.0625642  -0.0933222   0.140754 
H -0.754419   4.51933  -3.03782  -0.338158    0.12577     0.227079 
H -0.23181    2.86515  -1.30523   0.44052     0.0303725  -0.229488 
H -1.00418   -0.216862  1.49077  -0.0180844   0.0857212  -0.189998 
H -0.729454  -2.01412   3.06679  -0.0573954   0.192654   -0.0470061
36
Energy=-233.535862016 Properties=species:S:1:pos:R:3:forces:R:3
C  6.53939   1.88114    0.752504     0.535882  -0.0398811  -0.415789 
N  6.0255    0.765425  -0.0074181    0.730497  -0.0894625  -0.563075 
C  6.95988  -0.203702  -0.537152     0.137989  -0.178342    0.422209 
C  4.69543   0.485957   0.0164687   -0.823772  -0.139048   -0.145861 
C  3.72333   1.48518   -0.218321     0.0560641 -1.02277     0.204344 
C  2.38739   1.16029   -0.214478     0.0222265 -0.0492829   0.178687 
C  1.93558  -0.152132   0.027352     0.203912   0.328002    0.0425972
C  0.566194 -0.584724   0.0211102   -1.04981    0.630377   -0.559345 
C -0.478686  0.256178   0.201147     0.617829  -0.256417   -0.852359 
C -1.86868  -0.0688178  0.000228905 -0.839145  -0.898612    0.41827  
C -2.35974  -0.871827  -1.0485      -0.212783   0.568185    0.689282 
C -3.70505  -1.17191   -1.13168      0.013049  -0.323368   -0.19571  
C -4.58755  -0.773383  -0.138661     0.385375   0.53475     0.671186 
N -5.9783   -1.06916   -0.227656     0.0504336  0.309695    0.32438  
O -6.69282  -0.828012   0.729955     0.21588   -0.0680474  -0.081752 
O -6.37188  -1.50964   -1.28004     -0.388524  -0.387994   -0.562251 
C -4.11148  -0.0288678  0.957399    -0.354626  -0.569383   -0.92432  
C -2.78749   0.305409   0.994267     0.24503    0.586006    0.613923 
C  2.90625  -1.11459    0.240983     0.715354  -0.631524    0.114971 
C  4.25106  -0.829528   0.224831    -0.124565   0.415813   -0.0464336
H  6.55855   1.60571    1.80642      0.115487   0.152387    0.281533 
H  5.88116   2.72313    0.606999    -0.096635   0.331539    0.125012 
H  7.56557   2.18754    0.441666    -0.744081  -0.367616    0.0586643
H  6.65192  -1.26341   -0.402886     0.197282   0.822735   -0.179146 
H  7.19549  -0.016802  -1.58834     -0.344866  -0.0387024  -0.149941 
H  7.87691  -0.0397158 -0.00325031   0.639     -0.277466    0.317769 
H  4.0294    2.47378   -0.480182     0.0945301  0.373291    0.0588458
H  1.71432   1.9726    -0.413793    -0.417741  -0.0358529  -0.0878618
H  0.369275 -1.62811   -0.24179      0.12876    0.311268    0.352683 
H -0.299574  1.30088    0.384722     0.13251    0.132277    0.404986 
H -1.69289  -1.2063    -1.80248      0.405674  -0.200501   -0.465782 
H -4.09406  -1.76981   -1.94711      0.0812993  0.0839887   0.0109085
H -4.81975   0.244353   1.70978     -0.0895101  0.157529    0.335942 
H -2.45403   0.868133   1.86959      0.127983  -0.104442   -0.387254 
H  2.62779  -2.13529    0.463903    -0.189032  -0.00809571 -0.0768489
H  4.97481  -1.60853    0.405197    -0.176955  -0.0510359   0.0675375
36
Energy=-233.192521936 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82376    0.672604    0.603464   -0.14874      0.334355   -0.677462 
N  6.04992   -0.497235    0.258423    0.869093     0.503965   -0.0746566
C  6.73261   -1.77204     0.281984    0.0274404   -0.0888533   0.520532 
C  4.69401   -0.414684    0.208832   -0.791998    -0.234296   -0.0641636
C  4.03928    0.611045   -0.510726   -0.12902     -0.881717    0.569906 
C  2.66584    0.646831   -0.562427   -0.164642    -0.0185738   0.247666 
C  1.86566   -0.310301    0.0923069   0.446593     0.173052    0.020735 
C  0.429195  -0.388838    0.0953468  -1.45903      0.995626   -0.678103 
C -0.364674   0.703173    0.00268663  0.746103     0.450321   -0.961906 
C -1.78982    0.826821   -0.240252   -1.08583     -1.53847     0.314242 
C -2.47022    1.40884    -1.32842     0.392356    -0.164521    1.13634  
C -3.84796    1.35525    -1.40434    -0.229518    -0.177823   -0.314146 
C -4.58707    0.648567   -0.467306    0.740457    -0.170594    0.830794 
N -6.00974    0.601833   -0.525434   -0.318356     0.376468    0.268353 
O -6.64082    0.841001    0.489577    0.359966    -0.25816    -0.118042 
O -6.507      0.364781   -1.59921    -0.254681    -0.081702   -0.538379 
C -3.92699   -0.00185698  0.592659   -0.733598     0.752292   -0.800186 
C -2.56835    0.108536    0.681885    0.0843131   -0.550061    0.507993 
C  2.52964   -1.31155     0.778464    0.533707    -0.697939    0.372263 
C  3.90104   -1.38962     0.835002   -2.41577e-05  0.386678   -0.230207 
H  7.80326    0.587815    0.134039    0.0598346    0.173631    0.0143568
H  6.93428    0.704408    1.67592     0.235918     0.207023    0.58323  
H  6.3494     1.62755     0.276933    0.237131    -0.837713    0.153293 
H  7.75952   -1.73884     0.70648    -0.822478     0.233356   -0.146671 
H  6.13625   -2.51886     0.813076    0.362803     0.0586967   0.173511 
H  6.78894   -2.1177     -0.733024    0.304556    -0.30565    -0.709783 
H  4.61125    1.3086     -1.08156     0.206777     0.321965   -0.0683606
H  2.24649    1.44909    -1.13958    -0.451622     0.0393799  -0.114563 
H -0.0256935 -1.3823      0.0436925   0.199208     0.316214    0.234814 
H  0.0756158  1.68429    -0.0246894   0.661717     0.223809    0.0022434
H -1.91704    1.93119    -2.06746     0.330537     0.334049   -0.479077 
H -4.38006    1.81965    -2.22588     0.127502     0.0169326   0.0385391
H -4.53042   -0.549943    1.28392    -0.0384735   -0.209334    0.34201  
H -2.0921    -0.424913    1.50812     0.0637357    0.304139   -0.319278 
H  1.97648   -2.05965     1.3293     -0.17877      0.00432978 -0.0964237
H  4.37874   -2.18213     1.38899    -0.18297      0.00912288  0.0605892
36
Energy=-233.068273748 Properties=species:S:1:pos:R:3:forces:R:3
C  6.46948   -1.3375    -2.00286   -0.159959  -0.0663961   0.174993  
N  5.12738   -1.83845   -2.18795    0.564252  -0.317535   -0.333489  
C  4.96287   -3.05395   -2.95412    0.0875135 -0.266585    0.473304  
C  4.11672   -1.35462   -1.41838   -0.77626    0.265487    0.496889  
C  3.90331    0.0340695 -1.26175   -0.221223  -0.978123    0.265823  
C  2.85352    0.487398  -0.498371   0.0723091 -0.208689   -0.231875  
C  1.96762   -0.391476   0.155712   0.198221   1.1554     -1.4327    
C  0.757541   0.112263   0.75799   -0.95192    0.19326     1.18186   
C -0.131286   1.0388     0.330414   0.357487   0.501821   -1.23792   
C -1.34729    1.57745    0.917163  -0.193265  -1.233       1.46445   
C -2.27813    2.52496    0.446473   0.956709  -0.662178    0.476928  
C -3.36616    2.88286    1.21779   -0.36609   -0.00354341  0.0685854 
C -3.62185    2.25269    2.4266     1.18476   -0.400434   -0.0944262 
N -4.72604    2.63141    3.24314   -0.492193   0.811311    0.340446  
O -4.60862    3.61429    3.95438    0.166099  -0.39721    -0.309001  
O -5.73108    1.96945    3.15297   -0.252154  -0.32501     0.0471356 
C -2.7457     1.25207    2.88859   -0.895174   0.903591   -0.30502   
C -1.64485    0.950469   2.13812   -0.106129  -0.42686     0.627306  
C  2.1891    -1.74533   -0.0237609 -0.0674627 -0.684995    0.380869  
C  3.21651   -2.23392   -0.795603   0.266676   0.453621    0.0196201 
H  6.42055   -0.258081  -1.86348    0.195981  -0.0936209   0.031706  
H  7.03976   -1.56578   -2.88945    0.279982   0.0359643  -0.285541  
H  6.9941    -1.79001   -1.12904   -0.372393   0.134641   -0.340061  
H  5.6197    -3.88889   -2.62658   -0.337039   0.408555   -0.00386184
H  3.92027   -3.38319   -2.95976    0.223926   0.0706609   0.218301  
H  5.19368   -2.81215   -3.97449    0.371743  -0.00728272 -0.714899  
H  4.50653    0.729133  -1.80266    0.333841   0.250127   -0.042108  
H  2.75232    1.55461   -0.440117  -0.374296   0.202354    0.208923  
H  0.589562  -0.381009   1.71977   -0.165758   0.0887138  -0.154232  
H -0.0205401  1.47623   -0.646102   0.682265   0.0240772  -0.5033    
H -2.11061    2.99761   -0.488187   0.0785774  0.326963   -0.605549  
H -4.07408    3.62695    0.872968   0.168918  -0.0112365  -0.075556  
H -2.98682    0.778681   3.81602    0.103026  -0.289626    0.294849  
H -0.999462   0.156598   2.52191   -0.249631   0.445219   -0.194065  
H  1.56606   -2.47456    0.475339  -0.246997   0.0915647   0.009222  
H  3.35915   -3.29766   -0.901882  -0.0643463  0.00899612  0.0823883 
36
Energy=-233.274262859 Properties=species:S:1:pos:R:3:forces:R:3
C  1.02877    3.57836   4.54851  -0.481327   0.418645  -0.436295 
N  1.77455    3.55479   3.31172  -0.403168   0.666817  -0.500788 
C  2.80753    4.5454    3.09904   0.234907  -0.158762   0.310071 
C  1.68593    2.47269   2.49382  -0.151799  -0.618295  -0.72161  
C  0.436747   1.93316   2.11043   0.999288  -0.118492  -0.0164137
C  0.384747   0.855088  1.25875   0.130623   0.254236   0.110463 
C  1.54814    0.246406  0.74776  -1.21846    0.867137  -0.201625 
C  1.45986   -0.768859 -0.265971 -0.0691161 -1.17313   -0.543428 
C  0.489532  -0.965937 -1.18843   0.467133   0.42704    1.56147  
C  0.410989  -2.05638  -2.12993   0.254274  -0.982111  -1.10272  
C  0.204892  -3.41554  -1.82011   0.553063   0.924702  -0.457924 
C  0.26961   -4.3781   -2.8081   -0.445775  -0.282944  -0.17475  
C  0.442713  -4.0247   -4.13808   0.0581107  0.874377   0.429928 
N  0.535141  -5.02266  -5.15043  -0.566733  -0.435528  -0.322592 
O -0.388946  -5.80436  -5.29435   0.267718   0.225096   0.3402   
O  1.53119   -5.00936  -5.83172   0.399662   0.0561821 -0.321146 
C  0.581596  -2.66722  -4.48486  -0.0204795 -1.40351    0.204801 
C  0.570071  -1.73383  -3.48752  -0.184772   0.818349  -0.0847003
C  2.7578     0.800743  1.1267    0.741513  -0.0900897  0.17172  
C  2.84682    1.89013   1.96057  -0.464943  -0.0452364  0.159535 
H  1.13324    4.56673   4.99481  -0.117261  -0.060983   0.0502626
H  1.44118    2.8333    5.21046   0.0966511 -0.30629    0.525821 
H -0.0558114  3.35725   4.41301   0.751446   0.212692  -0.0614377
H  3.46506    4.36043   2.22195  -0.823167   0.0290305  0.554563 
H  2.39719    5.55752   3.04744  -0.239915  -0.0675986 -0.287841 
H  3.40552    4.52255   3.99054   0.914082   0.192913   0.485597 
H -0.466298   2.41363   2.41578  -0.302255   0.0657042  0.279252 
H -0.601254   0.51374   1.00603  -0.0786479 -0.329508  -0.290271 
H  2.32148   -1.44256  -0.248973 -0.250414  -0.0163671 -0.234335 
H -0.324657  -0.267233 -1.26655  -0.14308    0.298974   0.0588843
H  0.0456337 -3.69974  -0.810701 -0.0477438 -0.176807   0.63087  
H  0.134688  -5.42739  -2.5746    0.0254438  0.0993566  0.0887222
H  0.695896  -2.43487  -5.52184   0.0803456  0.291325  -0.279675 
H  0.662929  -0.690604 -3.79913   0.0454246 -0.25267    0.339882 
H  3.68977    0.363273  0.79639  -0.0354734 -0.100873  -0.228406 
H  3.81097    2.28559   2.23841   0.0248429 -0.103389  -0.03608  
36
Energy=-232.799433306 Properties=species:S:1:pos:R:3:forces:R:3
C  2.73385    5.3294   -1.61335  -0.0851799 -0.0858676   0.132172  
N  2.89952    4.59436  -0.381006  0.537224   1.22726    -0.296465  
C  3.17663    5.36182   0.813863 -0.464357   0.00938535 -0.10265   
C  2.54463    3.28336  -0.325405 -0.173482  -1.03576     0.308054  
C  2.98742    2.35346  -1.29379  -0.616273   0.318999    1.04315   
C  2.63176    1.02945  -1.18993  -0.360168  -0.805751    0.389349  
C  1.82025    0.550996 -0.142261 -0.240235   0.773574    0.852204  
C  1.38001   -0.772316  0.326018 -0.0417642 -1.96648    -2.1342    
C  0.157864  -1.32045   0.133113  1.26066    1.30182    -0.931187  
C -0.211354  -2.71901   0.123043  0.453363  -1.65589     1.28328   
C -0.0086111 -3.6442   -0.920369 -0.487866   0.599188    0.848934  
C -0.337974  -4.97465  -0.75235   0.190778  -0.248238   -0.146708  
C -0.784178  -5.44997   0.47186  -0.175847   0.855396    0.661723  
N -1.13948   -6.81826   0.648328 -0.339618   0.0286959   0.235459  
O -1.74211   -7.1409    1.65751   0.255135   0.174402   -0.166898  
O -0.8522    -7.57461  -0.247134  0.154935  -0.532687   -0.374619  
C -0.929744  -4.5596    1.55276  -0.0253888 -0.823793   -0.943543  
C -0.651538  -3.23737   1.35183  -0.0973871  0.434813    0.601948  
C  1.41082    1.47753   0.800118 -0.25526    1.1068      0.378063  
C  1.76341    2.80491   0.738626  0.179673   0.164297   -0.479441  
H  2.61258    4.61762  -2.42922  -0.0444337  0.187845    0.00742627
H  3.62082    5.92168  -1.77424   0.328764   0.34148    -0.275671  
H  1.85652    6.01769  -1.60255   0.329887  -0.404462    0.17268   
H  4.2288     5.69678   0.942693 -0.50448   -0.237966   -0.480647  
H  2.504      6.22157   0.875863  0.160187   0.250782   -0.111729  
H  2.91152    4.72903   1.6398    0.282616  -0.151685    0.585408  
H  3.66497    2.66367  -2.05817   0.0842465  0.125902   -0.367142  
H  3.01902    0.386007 -1.95714  -0.0362001 -0.4905     -0.0361505 
H  2.21929   -1.42367   0.586594 -0.30019   -0.0765648   0.0620708 
H -0.659225  -0.703836 -0.197552 -0.119674   0.503853   -0.149039  
H  0.356408  -3.30091  -1.85522   0.241445   0.212206   -0.575046  
H -0.206272  -5.68806  -1.55699  -0.0239321  0.121031    0.00793113
H -1.25964   -4.96786   2.48381  -0.094768   0.0258061   0.374418  
H -0.759898  -2.58213   2.21956   0.0629788  0.00394705 -0.425277  
H  0.760448   1.18388   1.61242   0.0732184 -0.16908     0.0237524 
H  1.41489    3.49603   1.48968  -0.108608  -0.0827647   0.0283893 
36
Energy=-232.642941832 Properties=species:S:1:pos:R:3:forces:R:3
C -2.57498    3.742      2.18654    0.101802   -0.171913  -0.229608 
N -1.61547    2.86831    2.82092   -1.10731     0.687214   0.371545 
C -1.82408    2.56146    4.21877   -0.358471   -0.446538  -0.0057589
C -0.752795   2.1486     2.05569    0.71217    -0.652508  -0.377225 
C  0.0158047  2.75409    1.0353    -0.345894   -0.959415   0.719362 
C  0.899452   2.0001     0.299802   0.429793   -0.747225  -0.263325 
C  1.06901    0.618562   0.518148  -0.72381    -0.0828008  0.819082 
C  1.96373   -0.403662  -0.0258268  1.27042     0.351632  -2.59249  
C  1.72421   -1.10787   -1.15633   -0.491915    1.71755    0.375723 
C  2.64796   -1.80465   -2.0282     1.77556    -1.14751    0.503275 
C  3.25367   -1.33899   -3.21229   -0.69451    -0.643293   0.826575 
C  4.18418   -2.11379   -3.87611    0.216536   -0.0779111 -0.200876 
C  4.61514   -3.32114   -3.34669   -0.619603    0.158653   0.894365 
N  5.5631    -4.12624   -4.04147    0.629321   -0.402413   0.215988 
O  6.57964   -4.47326   -3.46534   -0.462178    0.194994   0.0127957
O  5.27215   -4.44829   -5.16755   -0.0486512   0.0333812 -0.538765 
C  4.07751   -3.77805   -2.1283     0.715084    0.278271  -1.2286   
C  3.11792   -3.02425   -1.51429   -0.191199   -0.225529   0.610167 
C  0.315736   0.0519041  1.53089   -0.783425   -0.0647876  0.732045 
C -0.562652   0.778914   2.29895   -0.0718917   0.474504  -0.226812 
H -2.05231    4.35792    1.45549   -0.235876    0.0853438 -0.0446747
H -3.01336    4.36974    2.94625   -0.122499    0.313397   0.0968003
H -3.39974    3.19496    1.67265    0.434067    0.114097   0.216386 
H -2.84109    2.80407    4.59651    0.603954   -0.227415  -0.509355 
H -1.59317    1.51265    4.42399   -0.346389    0.145171   0.0902831
H -1.10339    3.12916    4.77664    0.339167    0.519158   0.5934   
H -0.0292903  3.81094    0.891707  -0.122325    0.307408  -0.190276 
H  1.45414    2.53667   -0.446526   0.357467   -0.175767  -0.29215  
H  2.97943   -0.378857   0.379497  -0.200158   -0.186397  -0.0907938
H  0.748407  -1.07925   -1.60819   -0.535034    0.351415   0.0759529
H  2.95361   -0.40547   -3.61671   -0.155115    0.597717  -0.238798 
H  4.6378    -1.77286   -4.799     -0.135665    0.0566762  0.0624432
H  4.44804   -4.7045    -1.74518    0.00504197 -0.283105   0.296461 
H  2.73881   -3.40412   -0.562436  -0.0759934   0.280782  -0.327733 
H  0.373651  -1.00918    1.73041    0.187187   -0.0342737 -0.0500265
H -1.13756    0.295783   3.07307    0.050339   -0.138563  -0.105382 
36
Energy=-233.004527275 Properties=species:S:1:pos:R:3:forces:R:3
C  5.20279   0.0120855 -4.04987   0.500845  -0.37226   -0.0275851
N  5.31977  -0.119495  -2.6162    1.14621   -1.06707   -0.84771  
C  6.64339  -0.0498601 -2.03546   0.0353004  0.430488  -0.0385223
C  4.20722  -0.0543952 -1.8379   -0.626625  -0.0772509  0.634592 
C  3.05839  -0.828419  -2.12009   0.451424   0.715293   0.701051 
C  1.96123  -0.758215  -1.29449  -0.151936   0.269868   0.127719 
C  1.92875   0.0765693 -0.159965  0.405817   0.0371441 -0.465505 
C  0.855119  0.223884   0.786755 -1.87332   -0.896195   0.108963 
C -0.447431  0.0991457  0.441635  1.32312   -0.942826  -0.250822 
C -1.5971   -0.0407548  1.30787  -0.71452    0.676256   1.8095   
C -1.9936   -1.19651    2.00988   0.0336753  1.05119   -0.701587 
C -3.07161  -1.1586     2.872    -0.249937  -0.0340392  0.33295  
C -3.7284    0.0330554  3.14091   0.89526    0.411973  -0.776888 
N -4.85213   0.063833   4.01598  -0.338358   0.355336   0.914211 
O -4.70148   0.458281   5.15941   0.161065  -0.143235  -0.524707 
O -5.90911  -0.279146   3.54524  -0.304241  -0.225646  -0.154965 
C -3.3085    1.21753    2.5061   -0.676967  -1.15449    0.76784  
C -2.27559   1.14999    1.6147    0.321103   0.512213  -0.430329 
C  3.06968   0.8138     0.102606  0.79126    0.391756   0.122773 
C  4.19155   0.753617  -0.689747 -0.100565  -0.284816  -0.344414 
H  5.0888    1.06755   -4.29476  -0.0145408  0.183551  -0.300141 
H  4.32969  -0.533711  -4.37107  -0.254974  -0.0356685 -0.309421 
H  6.08434  -0.392136  -4.60035  -0.542138   0.2284     0.573463 
H  6.90789  -0.866776  -1.32939  -0.4643     0.279419  -0.542135 
H  7.40756   0.0291995 -2.81343  -0.22922   -0.315831   0.0378875
H  6.67146   0.885288  -1.50858   0.576969   0.530507   0.650359 
H  3.07356  -1.52838   -2.92594  -0.0587781 -0.133254  -0.363457 
H  1.13532  -1.38629   -1.57013  -0.390874  -0.0792374  0.260904 
H  1.11839   0.310913   1.8449   -0.0535783  0.205797  -0.421598 
H -0.715325 -0.0636631 -0.587402  0.183929   0.126865  -0.460365 
H -1.48495  -2.11063    1.83468   0.331736  -0.558755  -0.0812841
H -3.3968   -2.04797    3.39831   0.100714  -0.0137107 -0.132327 
H -3.82923   2.11769    2.7529   -0.0190878  0.420472  -0.0617705
H -1.96831   2.09335    1.15676   0.0423485 -0.427519  -0.0262103
H  3.10075   1.49831    0.938994 -0.144547  -0.0838165  0.122691 
H  5.05713   1.35229   -0.454086 -0.0922683  0.019087   0.0968401
36
Energy=-233.564707397 Properties=species:S:1:pos:R:3:forces:R:3
C  6.4248    2.39096    0.356435  -0.321714    0.708764  -0.427863 
N  5.80412   1.50242   -0.59836    0.973517    0.787311  -0.499452 
C  6.63744   0.979387  -1.65932    0.0601369  -0.24949    0.311236 
C  4.56923   0.995392  -0.341953  -0.775565   -0.308103  -0.175833 
C  3.49375   1.82487    0.0503146  0.285448   -0.899552  -0.130203 
C  2.25098   1.28097    0.273898   0.333601    0.0835556 -0.0730525
C  2.00004  -0.0983937  0.134442  -0.336917    1.09796   -0.169818 
C  0.674911 -0.635347   0.25319   -0.427082   -0.41468    0.324011 
C -0.488594  0.0556773  0.246414   0.556632   -0.427269   0.104777 
C -1.79152  -0.541029   0.377586  -0.579814   -0.255245   0.173677 
C -2.0366   -1.76649    1.02873   -0.335211    0.492474  -0.74521  
C -3.30724  -2.30659    1.05262   -0.108119   -0.0780636  0.46783  
C -4.38646  -1.61485    0.523      0.593877    0.568287  -0.245507 
N -5.69081  -2.18754    0.526169  -0.367363   -0.0276134  0.615877 
O -6.17842  -2.53815    1.58684    0.383522   -0.0392932 -0.200721 
O -6.24968  -2.26289   -0.540805  -0.290642    0.0331702 -0.504014 
C -4.18135  -0.355464  -0.0721182 -0.224688   -1.24046    0.389349 
C -2.90897   0.137592  -0.135402   0.161177    0.871501  -0.174731 
C  3.06486  -0.887157  -0.263301   0.538812   -0.680237  -0.043969 
C  4.31561  -0.374752  -0.514463  -0.2185      0.378418   0.216377 
H  7.46509   2.53588    0.0670155 -0.106234    0.0987617  0.0975613
H  6.3775    1.93215    1.33144    0.0829801  -0.0596537  0.527356 
H  5.92638   3.38657    0.418976   0.299326   -0.525288  -0.135542 
H  6.7355    1.62093   -2.5619    -0.17691    -0.0339791  0.686039 
H  7.62931   0.728159  -1.27393    0.112324    0.225135  -0.0876322
H  6.19492   0.0440964 -1.94619   -0.0802074  -0.304904  -0.616828 
H  3.62638   2.88327    0.0923562  0.141439    0.336286   0.204231 
H  1.48559   1.97909    0.555666  -0.362193   -0.0992135  0.0646501
H  0.644818 -1.72563    0.336447  -0.0904956   0.291862  -0.0653393
H -0.478306  1.11974    0.0887818  0.00943612  0.150196  -0.0642912
H -1.22573  -2.29593    1.46144    0.43992    -0.338869   0.276866 
H -3.49981  -3.2591     1.53155    0.108538    0.0488182 -0.0318647
H -5.04077   0.153063  -0.453117  -0.13767     0.320754  -0.207966 
H -2.79401   1.12517   -0.588744   0.20134    -0.33199    0.111292 
H  2.94944  -1.95796   -0.358813  -0.220432   -0.04416   -0.051577 
H  5.12082  -1.0267    -0.81409   -0.122271   -0.135188   0.0802856
36
Energy=-233.726335036 Properties=species:S:1:pos:R:3:forces:R:3
C  5.15894   3.66572   -1.84684    -0.694474    0.0102315  -0.314215  
N  4.85036   2.33611   -2.31696     0.846504    0.126604   -1.02011   
C  5.37664   1.95722   -3.60331     1.33866    -0.255955    0.0838583 
C  3.89197   1.56648   -1.75145    -0.80208    -1.17447     0.519772  
C  2.69361   2.10471   -1.27671     0.234541    0.523672   -0.0540824 
C  1.74778   1.35098   -0.648979   -0.215026   -0.267311   -0.141787  
C  1.87152  -0.0367989 -0.535418   -0.549942    0.0829976   0.724519  
C  0.87963  -0.860471   0.130439    0.132232   -0.446818   -0.249274  
C -0.190331 -0.412239   0.824917    0.643536    0.175724   -0.540793  
C -1.19117  -1.16227    1.51604     0.542262   -0.576389   -0.651905  
C -1.24167  -2.55324    1.43336    -0.290043   -0.581574    0.562922  
C -2.16778  -3.27302    2.16829     0.263301    0.754533   -0.376519  
C -3.10564  -2.56888    2.89456    -0.529684    1.08025     0.845825  
N -4.05103  -3.26931    3.71513     0.0627943  -0.330594   -0.5088    
O -3.97435  -4.48488    3.69458    -0.108894   -0.1278      0.204601  
O -4.87951  -2.64763    4.34793     0.0997762   0.150355    0.0201527 
C -3.12896  -1.15302    2.92109    -0.650394   -0.806032    0.316927  
C -2.1561   -0.479997   2.24212    -0.469262    0.267719    0.0406063 
C  3.0359   -0.596663  -1.03936     0.161982   -0.606531   -0.0813229 
C  4.01064   0.15857   -1.62473     0.205316    0.830821   -0.368784  
H  6.00433   3.64291   -1.17989     0.620901   -0.00279714  0.129655  
H  4.30638   3.96813   -1.25668    -0.0933295   0.535686    0.178921  
H  5.33683   4.40294   -2.6561     -0.136594   -0.561328    0.315598  
H  6.48854   1.77174   -3.57686    -0.724773    0.236897    0.101482  
H  4.93336   1.0361    -3.97697    -0.201635    0.144498    0.108386  
H  5.20471   2.76833   -4.31111    -0.0577669  -0.0129422  -0.169353  
H  2.51569   3.15072   -1.4764     -0.163332    0.100335    0.256761  
H  0.854268  1.82053   -0.305153   -0.37474     0.273176    0.0846623 
H  1.06796  -1.93597    0.00929139 -0.136807    0.44161     0.217722  
H -0.3138    0.653501   0.864193   -0.0870708   0.314137    0.186885  
H -0.545354 -3.1103     0.843608    0.292381    0.0025695  -0.212554  
H -2.19298  -4.33523    2.1681      0.00335312 -0.549839   -0.0369216 
H -3.95277  -0.677999   3.47263     0.602742   -0.137298   -0.283614  
H -2.13937   0.588513   2.18193    -0.0892108   0.385953    0.253874  
H  3.20776  -1.66498   -0.958334   -0.131185    0.0671696   0.00225618
H  4.87292  -0.343074  -2.00578     0.455965   -0.0672589  -0.145353  
36
Energy=-233.08525601 Properties=species:S:1:pos:R:3:forces:R:3
C  2.23448  -5.72179  -0.387446  -0.527079   -0.232791   0.523836 
N  1.97974  -4.7425    0.643088   0.761957   -0.707524   0.431679 
C  1.67712  -5.21699   1.96951   -0.654237   -0.239954   0.0493166
C  1.79296  -3.43625   0.343979  -0.0104501   1.84776    0.221936 
C  1.07724  -3.02934  -0.784428   0.0215609  -0.781276   0.0437233
C  0.935336 -1.71919  -1.13101   -0.0296779   0.799815   0.168464 
C  1.40986  -0.688367 -0.314692   0.574989   -0.213954  -0.181778 
C  1.3726    0.716667 -0.689846  -0.751628    1.26201   -0.297419 
C  0.89616   1.69356   0.114338   0.562671   -1.95015    0.177324 
C  0.668015  3.09229  -0.0907394  0.63408     0.778749  -0.368292 
C  1.30819   4.07356   0.665225   0.00656078  0.104502  -0.183994 
C  1.18972   5.41221   0.333795  -0.575593   -0.535797  -0.31915  
C  0.334169  5.75102  -0.693869  -0.0464222  -0.701543  -0.853301 
N  0.239166  7.1259   -1.09278   -0.716541    0.794732  -0.293006 
O -0.711014  7.74056  -0.641958   0.23897    -0.0802987 -0.0308833
O  1.0444    7.58953  -1.87377   -0.0134966  -0.410038   0.362006 
C -0.396091  4.7767   -1.41729    0.0068712   1.69353    0.169303 
C -0.197904  3.46292  -1.10887   -0.246713   -0.0410653 -0.0342552
C  2.08677  -1.07126   0.833514   0.0343029   0.380235   0.436223 
C  2.27648  -2.38258   1.16151   -0.326293   -0.985152  -0.248005 
H  2.12454  -5.29822  -1.37159    0.261861    0.259696  -0.218777 
H  1.43498  -6.43795  -0.266955  -0.135802   -0.870306  -0.241703 
H  3.21443  -6.23455  -0.304894  -0.392006    0.411995   0.178151 
H  0.6723   -5.72704   2.00928    0.563373    0.347914  -0.189651 
H  2.3928   -5.947     2.34297    0.261581    0.0680554 -0.088505 
H  1.62865  -4.36239   2.64461    0.0495617  -0.195411  -0.0121663
H  0.584846 -3.80255  -1.35481    0.0445486   0.0800893 -0.285461 
H  0.380021 -1.4714   -2.00697   -0.260401    0.156687  -0.463322 
H  1.71723   0.938013 -1.7092    -0.317043    0.0420932  0.369127 
H  0.612726  1.392     1.10495   -0.0550048  -0.330467   0.518329 
H  1.94377   3.82778   1.489      0.22489    -0.340366   0.21477  
H  1.71043   6.17633   0.857146   0.321805    0.319343   0.341557 
H -1.10375   5.14401  -2.17413    0.414692   -0.428249   0.329456 
H -0.748931  2.67753  -1.58338   -0.124423   -0.125456  -0.406463 
H  2.50514  -0.321167  1.49663   -0.0991004   0.0338409 -0.136105 
H  2.79234  -2.6028    2.07023    0.297636   -0.211243   0.317039 
36
Energy=-233.56137538 Properties=species:S:1:pos:R:3:forces:R:3
C -0.505074   5.22834   1.86632  -0.0331491  -0.179207   -0.102772 
N -0.616926   3.87735   2.36497   0.225736    0.173366    0.587788 
C -1.1426     3.67876   3.69142  -1.27731    -0.02133    -0.081745 
C  0.0282788  2.85605   1.75563   0.41841    -1.5712     -0.529404 
C  1.29783    3.01128   1.19413  -0.116178    0.62261     0.174578 
C  1.93162    2.00885   0.52317   0.246272   -0.54973     0.231447 
C  1.39259    0.721306  0.446822 -0.109931    0.0124136  -1.00359  
C  2.0357    -0.30936  -0.353647  0.62358    -0.286404    0.463951 
C  1.41987   -1.34447  -0.967918  0.0711912   0.997455    0.942905 
C  2.01426   -2.45699  -1.64014   0.734331    0.42625     0.122643 
C  3.29582   -2.9153   -1.33726   0.268705   -0.503259   -0.0445719
C  3.81564   -4.03245  -1.96785  -0.668087    0.611725    0.0320098
C  3.07447   -4.60831  -2.97874  -0.509458   -0.372321   -0.118771 
N  3.57891   -5.79104  -3.61564  -0.615866   -0.00211583 -0.425754 
O  3.14178   -5.99772  -4.73371   0.142642   -0.233186   -0.20315  
O  4.34017   -6.53442  -3.03152   0.0619547   0.403531    0.142406 
C  1.80842   -4.10418  -3.36459   0.837582   -0.854275   -0.516774 
C  1.29794   -3.04618  -2.67142  -0.15595    -0.164359   -0.392727 
C  0.150912   0.535309  1.03573  -0.397201   -0.510169   -0.0780566
C -0.512807   1.54777   1.66624   0.100591    0.880734    0.434693 
H -0.467012   5.91649   2.69399   0.277439    0.374525    0.320451 
H -1.44196    5.40518   1.3588   -0.308027    0.474603   -0.555538 
H  0.339924   5.42301   1.17486  -0.563573   -0.358126    0.492739 
H -2.25555    3.49785   3.68954   0.692562    0.229979   -0.100834 
H -0.704349   2.81229   4.18312   0.210488    0.0520385  -0.109411 
H -0.965515   4.57497   4.2863    0.0490121  -0.0743575   0.107119 
H  1.79238    3.95654   1.3601    0.129975    0.0513972  -0.281029 
H  2.89924    2.18972   0.113208  0.491126    0.0821084  -0.245097 
H  3.12981   -0.211315 -0.365963 -0.413169   -0.135999   -0.273258 
H  0.346849  -1.34227  -0.933025 -0.360171   -0.0338868  -0.15265  
H  3.89741   -2.45488  -0.582888 -0.00120687  0.294004    0.32232  
H  4.76574   -4.43685  -1.71745   0.506742   -0.180524    0.16005  
H  1.32064   -4.58572  -4.22406   0.127359    0.330809    0.57237  
H  0.368783  -2.58638  -2.9376   -0.419884   -0.113231   -0.150161 
H -0.336547  -0.432955  0.988233  0.158829    0.0532287   0.0394442
H -1.45775    1.32698   2.11202  -0.425361    0.0728967   0.21838  
36
Energy=-233.5149184 Properties=species:S:1:pos:R:3:forces:R:3
C  3.99904   4.97143    0.0912876  -0.529986   -0.459189  -0.348578   
N  4.46224   3.66479   -0.311922    0.739112    0.868011  -0.478105   
C  5.67227   3.63264   -1.0935      0.347948   -1.1709    -0.372333   
C  3.67991   2.56381   -0.231483   -0.473061   -1.57182    0.0425299  
C  2.30794   2.60905   -0.489883    0.115472    0.727965   0.000579087
C  1.49838   1.52176   -0.351538   -0.00738779 -0.436084  -0.194788   
C  2.01193   0.258608  -0.043548   -0.713027   -0.0633962  0.312972   
C  1.17606  -0.917017   0.114323    0.022247   -0.508407  -0.164178   
C -0.168447 -0.954928  -0.0231397   1.03292     0.746733  -0.229571   
C -1.07238  -2.05345    0.113598    0.695698   -0.732198  -0.242013   
C -0.685727 -3.34673   -0.235881   -0.136699   -0.454259   0.404141   
C -1.5267   -4.4226    -0.00970686 -0.273811    0.754903  -0.107228   
C -2.79511  -4.16337    0.466504   -0.354401    0.794996   0.820086   
N -3.66773  -5.26108    0.769288   -0.74737    -0.347891  -0.361858   
O -4.08101  -5.89139   -0.187688    0.224452   -0.0750173  0.14901    
O -3.98608  -5.47924    1.9201      0.255613    0.290099  -0.174077   
C -3.24068  -2.84782    0.74349    -0.508686   -1.35656    0.0479398  
C -2.35903  -1.82061    0.576307   -0.327131    0.230901  -0.288388   
C  3.37936   0.183983   0.174965    0.312779   -0.488506   0.138229   
C  4.18963   1.27894    0.0873519   0.0960193   0.948574  -0.314781   
H  4.77281   5.47843    0.642889    0.473513    0.258706   0.0208895  
H  3.1912    4.79069    0.785069   -0.41434     0.203065   0.140155   
H  3.64456   5.61509   -0.739428    0.196569   -0.279323   0.230501   
H  5.70853   2.72087   -1.75589    -0.178714    0.719871   0.687754   
H  5.76793   4.48617   -1.76202    -0.136211    0.204054   0.156656   
H  6.53527   3.57978   -0.429517    0.291703    0.15139   -0.0472742  
H  1.91223   3.5419    -0.86252    -0.228544    0.0841435  0.19212    
H  0.457287  1.62011   -0.560174   -0.43664     0.135177  -0.112903   
H  1.74829  -1.82405    0.352397   -0.414385    0.286374  -0.00303375 
H -0.641288 -0.0283151 -0.288468   -0.270599    0.325516   0.135345   
H  0.280338 -3.55773   -0.642285    0.377496    0.177066  -0.0982338  
H -1.23697  -5.42421   -0.214015    0.217448   -0.502214  -0.164271   
H -4.28826  -2.73141    1.0558      0.678512    0.145096  -0.0555893  
H -2.64133  -0.798684   0.723263   -0.263013    0.26889    0.265603   
H  3.83844  -0.76128    0.445396   -0.126233    0.0104644 -0.0756125  
H  5.236     1.1431     0.251743    0.462738    0.113771   0.0883064  
36
Energy=-233.083672477 Properties=species:S:1:pos:R:3:forces:R:3
C -3.62719  -3.12627   0.859534   0.326971   -0.500333    0.49189   
N -2.26019  -3.39259   0.477366  -0.858668   -0.708937   -0.790849  
C -1.76772  -4.74271   0.577832  -0.902763   -0.830657    0.13281   
C -1.37562  -2.391     0.265187   1.49445     0.925382   -0.755625  
C -1.35174  -1.24258   1.05998   -0.63231    -0.596669    0.220438  
C -0.508609 -0.199737  0.818411   0.919497    0.354754   -0.296355  
C  0.465567 -0.259993 -0.182334  -0.74356    -0.458552   -0.201394  
C  1.34384   0.841313 -0.541237   1.22686     1.20807     0.468093  
C  2.5956    0.982807 -0.0502133 -2.47608    -0.823149   -0.0152519 
C  3.50086   2.07697  -0.222      0.0952564   1.05049    -0.375138  
C  3.25918   3.36739   0.247694   0.181187   -0.0222448   0.0919405 
C  4.2076    4.36442   0.098258   0.041535   -0.775671   -0.271762  
C  5.34584   4.07161  -0.623898   0.437044   -0.58618     0.144591  
N  6.36062   5.07829  -0.748972   0.617408   -0.10037    -0.58274   
O  6.85599   5.17864  -1.85732    0.0580839   0.0953005   0.0656719 
O  6.71181   5.72354   0.21727   -0.514123   -0.177641   -0.0666461 
C  5.57105   2.79198  -1.18759    0.6701      1.41356    -0.1516    
C  4.64722   1.81521  -0.957605   0.175833    0.00498471 -0.226254  
C  0.486559 -1.41087  -0.955777   0.38091     0.0114627  -0.329497  
C -0.387979 -2.43888  -0.751979  -0.778284   -0.444632    0.726955  
H -3.82562  -2.06884   0.909492  -0.00849176  0.30932    -0.31904   
H -3.69408  -3.50244   1.8698    -0.73685    -0.252504    0.588052  
H -4.38692  -3.62284   0.222148   0.579188    0.169403    0.12993   
H -2.59659  -5.49351   0.721667   0.574197    0.930287   -0.137634  
H -1.22977  -5.06492  -0.311766   0.113495    0.110356   -0.0267673 
H -1.11937  -4.81116   1.45156    0.23473    -0.200661    0.0635422 
H -2.00107  -1.23266   1.92248   -0.139048    0.281119   -0.00862023
H -0.540166  0.652144  1.45901   -0.00391112  0.475096    0.293406  
H  0.916763  1.58318  -1.22977    0.264958   -0.174305    0.331034  
H  2.94285   0.193586  0.589425   0.224366   -0.308776    0.214658  
H  2.364     3.61866   0.775411  -0.404102   -0.183163    0.160855  
H  4.07412   5.34096   0.495079  -0.134573    0.490442    0.237125  
H  6.47373   2.66991  -1.80303   -0.525205   -0.110458    0.383831  
H  4.73076   0.839659 -1.38996    0.308976   -0.314509   -0.0857489 
H  1.1995   -1.51031  -1.76771    0.0270564   0.115959    0.127322  
H -0.30191  -3.30171  -1.37527   -0.0941307  -0.376571   -0.231225  
36
Energy=-232.857637651 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78781    0.796407   -0.593289   0.216658  -0.196568   0.367075 
N  6.03828    0.178782    0.476161   1.07834    0.682093   0.12158  
C  6.76713   -0.448484    1.54926   -0.342428  -0.894351   0.211557 
C  4.70812   -0.0344356   0.350173  -1.91138   -0.36656    0.552579 
C  4.13218   -0.429449   -0.859529   0.911153   0.131858  -0.0608953
C  2.78773   -0.586585   -1.01607   -0.621484  -0.352868   0.404384 
C  1.9042    -0.465117    0.0603924  0.695672   0.918197  -0.501383 
C  0.47165   -0.587043   -0.151708  -1.88247   -0.100935   0.06145  
C -0.43478    0.411648   -0.246729   2.6997    -0.60578    0.139596 
C -1.8605     0.404968   -0.370629  -0.993122  -0.638277  -0.769595 
C -2.48731    0.491359   -1.61314   -0.149778  -0.299718   0.137932 
C -3.85729    0.330375   -1.72773    0.169389   0.226849   0.771127 
C -4.59187    0.193583   -0.568192   0.390298   0.177383   1.09435  
N -6.01082   -0.00535911 -0.641371  -0.863996  -0.473148  -0.262842 
O -6.3627    -1.17103    -0.677294   0.049266   0.244545   0.0837602
O -6.7709     0.939601   -0.692821   0.535311  -0.106367   0.0879278
C -3.98501    0.193453    0.711512  -1.51999    0.0837212 -0.681587 
C -2.62562    0.282069    0.779701   0.137665   0.201517   0.165752 
C  2.46173   -0.115028    1.28096   -0.658922   0.0783251  0.289395 
C  3.80201    0.0931412   1.43416    1.04693   -0.154767  -0.545028 
H  6.82051    0.155151   -1.45802   -0.0072831 -0.14434   -0.692279 
H  7.79349    0.840668   -0.201801   0.415928   0.42979   -0.208596 
H  6.45431    1.8119     -0.889249  -0.111005  -0.607828   0.359381 
H  6.68352   -1.57187     1.50002   -0.0353434  0.722404  -0.0300256
H  7.83354   -0.231597    1.53117   -0.166377   0.256676  -0.052079 
H  6.33895   -0.137636    2.5024     0.201876  -0.0167828  0.14277  
H  4.80811   -0.662699   -1.66846   -0.139421   0.186286  -0.243448 
H  2.40752   -0.886637   -1.96606   -0.236411  -0.113367  -0.484872 
H  0.162199  -1.64038    -0.191213  -0.277538   0.394401  -0.0705305
H -0.0395515  1.40972    -0.231575   0.35838    0.496875   0.0771155
H -1.93433    0.636031   -2.51661    0.41914   -0.0109547 -0.178479 
H -4.35435    0.335456   -2.66679   -0.16979    0.0421814 -0.543966 
H -4.65545    0.146382    1.58145    0.585872  -0.0480299 -0.363293 
H -2.10474    0.333201    1.71334    0.0116188 -0.206028   0.407219 
H  1.82842    0.0231119   2.15115   -0.0699755 -0.0868014 -0.130536 
H  4.1627     0.343585    2.40759    0.233524   0.150371   0.344484 
36
Energy=-233.53384422 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00692  -0.645873  -0.0885136  0.259646   0.551085   0.288591   
N  6.06366   0.435512   0.0771486  0.621595   0.0914083 -0.00264651 
C  6.57068   1.71253    0.510962  -0.904643   0.836928  -0.0575081  
C  4.73119   0.200639   0.0809252 -1.72806    0.252899  -0.189616   
C  4.17956  -0.929354   0.689159   0.630907  -0.100294   0.0629698  
C  2.8468   -1.20977    0.64594   -0.561928   0.170646   0.0559278  
C  1.92802  -0.322488   0.0778715 -0.348545  -0.414271  -0.644986   
C  0.518256 -0.646828  -0.0801714 -0.385949  -0.350891   0.248763   
C -0.46758   0.272522  -0.184825   1.28562   -0.130125  -0.176408   
C -1.8847    0.0976787 -0.248164   0.0738855 -0.939106  -0.558331   
C -2.44299  -0.972581  -0.946052  -0.60471   -0.415345   0.269218   
C -3.80812  -1.1998    -0.920055   0.568911   0.572329   0.101626   
C -4.6057   -0.275662  -0.277645  -0.307065   0.948725   1.02503    
N -6.01945  -0.496342  -0.176194   0.0748127 -0.176894  -0.569577   
O -6.44546  -1.48486   -0.746492  -0.214936  -0.0618675  0.106812   
O -6.71349   0.298754   0.423343   0.15502    0.0315368  0.0921298  
C -4.06745   0.867881   0.361507  -1.02101   -0.392957  -0.299892   
C -2.71199   1.01931    0.376309  -0.139677   0.519918  -0.124273   
C  2.45174   0.827152  -0.494159  -0.205519   0.577353  -0.139536   
C  3.79102   1.09068   -0.498954   0.82655   -0.203935   0.437419   
H  6.67761  -1.53394    0.424247  -0.140793  -0.450413  -0.0616217  
H  7.88629  -0.295501   0.43164    0.667769  -0.223421  -0.0904508  
H  7.2639   -0.890511  -1.1393    -0.329041   0.293146   0.411422   
H  5.7612    2.33407    0.990361   0.566146  -0.724324  -0.517701   
H  7.35606   1.62419    1.25927    0.137763  -0.204429  -0.0467692  
H  6.9363    2.27284   -0.34975    0.265887   0.218637   9.47139e-05
H  4.85291  -1.55798    1.25225   -0.132919  -0.287817  -0.0731305  
H  2.48605  -2.09062    1.1266    -0.207979  -0.456663   0.229881   
H  0.291436 -1.72116   -0.0455009 -0.071639   0.489417   0.159018   
H -0.152094  1.29694   -0.245021   0.0576984  0.425925   0.342791   
H -1.84008  -1.67505   -1.48085    0.415969  -0.106126  -0.0929642  
H -4.25465  -2.03842   -1.39572   -0.203614  -0.434272  -0.279365   
H -4.78377   1.58357    0.789492   0.555389  -0.384706  -0.108746   
H -2.24019   1.88103    0.801135  -0.0167656  0.295599   0.362445   
H  1.79611   1.54441   -0.976962   0.0534667 -0.135255   0.0501231  
H  4.1209    2.00429   -0.942674   0.307763   0.31756   -0.210737   
36
Energy=-233.398475994 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57989  -1.09719  -1.2128     0.219798   -0.508437    0.28246  
N  5.73302  -1.73067  -0.228832   1.09478     0.0295163  -0.025514 
C  6.21566  -2.89754   0.464809   0.775275   -0.400112   -0.319757 
C  4.42419  -1.40321  -0.126857  -1.7226      0.321028    0.744301 
C  3.63628  -1.14053  -1.24994    0.764328   -0.143209   -0.201518 
C  2.33439  -0.748823 -1.15832   -0.505585   -0.0270069   0.335969 
C  1.67071  -0.688455  0.0705127  0.624541    0.665526   -0.626494 
C  0.289793 -0.245764  0.146216  -1.1113     -0.0521597   0.369925 
C -0.194556  0.991166 -0.105653   1.16385    -1.13985     0.0171869
C -1.53571   1.46708   0.0242283 -0.235546   -0.907331    0.0743641
C -2.53901   0.686713  0.597491  -0.585954    0.231323    0.336565 
C -3.81515   1.1926    0.774749   0.722176    0.0962139  -0.388812 
C -4.09044   2.44581   0.268268   0.333639    1.33988    -0.432206 
N -5.38222   3.03547   0.471476  -0.236101   -0.521772    0.0288355
O -6.10999   2.45761   1.25909   -0.137863    0.142795    0.038318 
O -5.69868   4.03041  -0.147604   0.231803    0.0127075   0.0221589
C -3.10963   3.22027  -0.398171  -1.17413     0.0317678   0.142749 
C -1.84491   2.71773  -0.489635  -0.06545     0.292829   -0.313032 
C  2.42469  -0.987465  1.19537   -0.575431   -0.0634116   0.484223 
C  3.74304  -1.332     1.11545    0.819527   -0.311145   -0.726744 
H  6.08068  -1.01847  -2.16391   -0.170079    0.300743   -0.370715 
H  7.38618  -1.80393  -1.3433     0.60939     0.170525   -0.263093 
H  6.98946  -0.109296 -0.918943  -0.359564   -0.452871    0.0765512
H  7.13742  -3.33041  -0.0193253 -0.874185    0.516239    0.260023 
H  6.49211  -2.69811   1.49844   -0.0593152   0.0666729   0.22788  
H  5.44359  -3.66622   0.426399  -0.00996845 -0.093734    0.193454 
H  4.08875  -1.31416  -2.21471   -0.131952    0.247802   -0.156619 
H  1.78542  -0.559236 -2.05261   -0.308967    0.120205   -0.422134 
H -0.373584 -1.0612    0.46533    0.0121174   0.461229    0.0403195
H  0.520255  1.71722  -0.444001   0.253877    0.293419   -0.110023 
H -2.34959  -0.301238  0.95949    0.251798   -0.259934    0.0835487
H -4.58373   0.641329  1.2588    -0.379661   -0.32191     0.242873 
H -3.43709   4.17803  -0.827076   0.36008    -0.496064    0.27764  
H -1.06657   3.22803  -1.01822    0.166443    0.429088   -0.079599 
H  1.97801  -0.932462  2.18272   -0.0993399  -0.00452479 -0.136257 
H  4.25626  -1.56582   2.02226    0.339573   -0.0660393   0.293171 
36
Energy=-233.237395365 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75494    0.744658   0.674311  -0.567381  -0.227023  -0.466598 
N  5.92879   -0.369242   1.07604    1.15647   -0.36327    0.566268 
C  6.62009   -1.55486    1.51447   -0.745761  -0.693668   0.773759 
C  4.61056   -0.43113    0.777541  -1.74985   -0.492854  -0.0826783
C  4.10119    0.0481739 -0.43156    0.887849   0.190181   0.0420508
C  2.76908    0.0491597 -0.71834   -0.602734  -0.272186   0.13354  
C  1.83259   -0.531678   0.141757   0.456523   0.969906  -0.241326 
C  0.414994  -0.509963  -0.170498  -1.48207   -0.074159  -0.32697  
C -0.346242   0.569883  -0.457696   2.48061   -0.872178   0.304798 
C -1.74203    0.701136  -0.742452  -0.908008  -0.691183  -0.793576 
C -2.25034    0.429863  -2.01219   -0.298136  -0.234768   0.101518 
C -3.61537    0.420982  -2.24131    0.360209   0.270488   0.660588 
C -4.44746    0.795873  -1.20693    0.0521475 -0.304427   0.71882  
N -5.86679    0.74631   -1.4115    -0.558272   0.390047   0.533936 
O -6.48028    1.72615   -1.02752   -0.063015  -0.0818663 -0.0497293
O -6.38676   -0.243158  -1.88467    0.499451   0.178591  -0.145309 
C -3.94708    1.16279    0.0662148 -1.39227    0.170021  -0.801566 
C -2.60112    1.08972    0.274768   0.0988786  0.340573   0.102569 
C  2.32393   -1.05216    1.32956   -0.554852  -0.350355   0.22534  
C  3.65104   -1.01172    1.64621    0.984918   0.255752  -0.413388 
H  7.55616    0.874559   1.38228    0.419467  -0.156012   0.190118 
H  6.1228     1.61644    0.757949  -0.100344   0.445274  -0.261144 
H  7.16697    0.675923  -0.353087  -0.0970971 -0.0694221  0.369957 
H  5.90584   -2.32029    1.93325    0.549409   0.866421  -0.417817 
H  7.14581   -2.05546    0.703543   0.232257   0.0568739 -0.222263 
H  7.31891   -1.30013    2.31147    0.152887  -0.0375408 -0.016539 
H  4.81961    0.375346  -1.16809   -0.0779798  0.284645  -0.0664698
H  2.44086    0.432206  -1.65782   -0.210401   0.193988  -0.45929  
H -0.0181412 -1.51919   -0.143956  -0.235626   0.471767   0.103178 
H  0.167061   1.51212   -0.493757   0.350806   0.472363   0.145761 
H -1.61465    0.175651  -2.83331    0.437778  -0.105859  -0.108417 
H -4.03258    0.163177  -3.18385   -0.150858  -0.148832  -0.524488 
H -4.67932    1.51131    0.808416   0.550345  -0.262032  -0.283235 
H -2.15066    1.39465    1.19657   -0.055046  -0.059855   0.460249 
H  1.64693   -1.4923     2.05437   -0.0484089  0.0143582 -0.153682 
H  3.9596    -1.44757    2.57098    0.228104  -0.0737567  0.402039 
36
Energy=-233.344572214 Properties=species:S:1:pos:R:3:forces:R:3
C  1.72749   4.46652    3.41727    0.169452  -0.537069  -0.204124  
N  0.53038   3.72365    3.10047   -0.237096   1.17509    1.0889    
C -0.629328  3.97138    3.91897   -0.461833  -0.884748   0.45243   
C  0.559224  2.64629    2.28248   -0.575594  -1.28847   -1.0372    
C  1.63068   1.75016    2.2747     0.217997   0.641101   0.506075  
C  1.70119   0.697288   1.41258   -0.306987  -0.366504  -0.316582  
C  0.647765  0.384103   0.548661   0.9451     0.271379  -0.0612524 
C  0.732323 -0.73375   -0.373297  -0.173074  -0.945048  -0.863434  
C  1.79575  -1.09127   -1.12784   -0.411019   1.37302    1.67264   
C  1.98946  -2.12659   -2.09767   -0.256849  -0.961459   0.0413408 
C  2.86572  -3.19024   -1.8855    -0.0776958 -0.298104  -0.167795  
C  2.91152  -4.25646   -2.76696   -0.192883   0.819695  -0.0465756 
C  2.14803  -4.18137   -3.91339   -1.17175    0.466578  -0.704633  
N  2.11958  -5.28501   -4.82928    0.565056  -0.126698   0.0397908 
O  2.85056  -6.22068   -4.55707   -0.125087  -0.138981  -0.124277  
O  1.41948  -5.23055   -5.81933   -0.0552514  0.115293   0.168619  
C  1.31832  -3.06823   -4.19343    0.474143  -1.02121   -0.657687  
C  1.24482  -2.07033   -3.26648   -0.0831531  0.151958  -0.32743   
C -0.444849  1.23783    0.571571  -0.50523   -0.322132  -0.33714   
C -0.500981  2.32352    1.39696    0.500395   0.458687   0.80868   
H  1.47128   5.31511    4.02906   -0.0440868  0.119069   0.340494  
H  2.07395   4.85869    2.47241    0.604077   0.130379  -0.308825  
H  2.53662   3.88289    3.90175   -0.402356   0.239253  -0.116316  
H -0.77809   3.15181    4.67896    0.111658   0.447566  -0.500538  
H -0.56522   4.89514    4.49094    0.118681   0.0509299 -0.314978  
H -1.51669   3.985      3.28584   -0.0939624  0.138051   0.143249  
H  2.39134   1.89272    3.0275     0.25175   -0.0170105 -0.175031  
H  2.54739   0.0496714  1.45259    0.402202  -0.349542   0.00426386
H -0.206185 -1.30367   -0.408499   0.379995   0.0813415 -0.351637  
H  2.68157  -0.497257  -1.00518    0.450422   0.366292   0.24954   
H  3.49201  -3.24305   -1.02066    0.0771778  0.178973   0.421784  
H  3.52815  -5.10573   -2.60134    0.328468  -0.420721   0.130375  
H  0.798118 -3.065     -5.16187    0.16574    0.093303   0.644473  
H  0.673957 -1.18029   -3.43247   -0.404446   0.137559  -0.135921  
H -1.28474   1.06794   -0.0941066  0.0971314 -0.119091   0.0363962 
H -1.38168   2.92699    1.37283   -0.281094   0.341274   0.00232407
36
Energy=-233.575095326 Properties=species:S:1:pos:R:3:forces:R:3
C  4.63883     0.886385    4.52007  -0.530577   -0.151685  -0.0523802 
N  4.87346     0.30618     3.21222   0.488549    0.0442001  2.16386   
C  6.20646     0.0317398   2.8305    1.29149     0.0672882 -0.678711  
C  3.89167     0.33033     2.28306  -1.06156     0.499136  -1.65198   
C  2.72883    -0.443444    2.42531   0.364768   -0.0150106 -0.120397  
C  1.77482    -0.480656    1.44065  -0.334028   -0.142071  -0.0842771 
C  1.908       0.254758    0.252894 -0.0385415  -0.3694     0.0241269 
C  0.940019    0.212247   -0.814276  0.016789    0.257555  -0.150781  
C -0.305675   -0.301478   -0.734158  0.145988    0.0900696  0.131994  
C -1.28135    -0.330838   -1.78103  -0.14124     0.183692  -0.396591  
C -0.983363   -0.00771662 -3.11112  -0.478316   -0.318763   0.112141  
C -1.93271    -0.143143   -4.09734  -0.00321717  0.13597   -0.386597  
C -3.23822    -0.519172   -3.79053   0.327077   -0.1518     0.934801  
N -4.22453    -0.671996   -4.78497  -0.233252   -0.0352564 -0.570861  
O -3.91636    -0.491733   -5.95752  -0.0606095  -0.0351057  0.494203  
O -5.34331    -0.986877   -4.4129   -0.00635604  0.0329494 -0.190005  
C -3.56506    -0.804847   -2.44483  -0.0905543   0.0429867 -1.28804   
C -2.60129    -0.717995   -1.49829   0.445934   -0.0277391  0.597377  
C  3.06505     1.02763     0.109906 -0.0292493   0.186574   0.186356  
C  4.01297     1.1153      1.10108  -0.745972   -0.629191   0.619779  
H  4.82679     1.95556     4.47666   0.203845    0.405899   0.109994  
H  5.21832     0.465962    5.34573   0.138343   -0.222585  -0.417966  
H  3.58586     0.770578    4.77186  -0.0979289  -0.081485   0.0203632 
H  6.34128     0.344122    1.79059   0.276057    0.147981   0.00832502
H  6.99307     0.525677    3.45292  -0.807119   -0.319457  -0.353158  
H  6.38597    -1.05562     2.81055   0.0971663   0.0664304  0.336689  
H  2.62786    -1.1081      3.26811   0.0152806   0.144999   0.210283  
H  0.925149   -1.14359     1.58845   0.135705    0.219551  -0.123641  
H  1.26157     0.713095   -1.73377  -0.127893   -0.247681   0.314034  
H -0.661859   -0.721206    0.193638  0.107418   -0.0299378  0.156147  
H  0.00394784  0.290806   -3.36294   0.502703    0.135382  -0.240435  
H -1.66811     0.0289079  -5.13394  -0.101334    0.0719521  0.0813994 
H -4.55184    -1.1498     -2.21129  -0.284959    0.0417712  0.043591  
H -2.86497    -0.966896   -0.490581  0.00808724 -0.0775321  0.405264  
H  3.19512     1.63011    -0.771692 -0.0637886   0.110838  -0.197303  
H  4.75199     1.87991     1.02155   0.671297   -0.0305252 -0.0476053 
36
Energy=-232.521203458 Properties=species:S:1:pos:R:3:forces:R:3
C -1.54756    1.26716   -5.05752   0.030121   0.171582   0.346349  
N -0.186239   1.14393   -4.574    -0.688179   0.406643  -0.639068  
C  0.864619   0.827466  -5.46665   0.445485  -0.491964  -1.52619   
C  0.043788   0.996246  -3.24995   0.289257  -0.734439   1.9572    
C -0.187807   2.04398   -2.34454   0.239634  -0.33618   -0.212068  
C  0.126701   1.91766   -1.01555   0.357513   0.0572427  1.28159   
C  0.684159   0.739417  -0.495644  1.86284   -2.20682   -0.200986  
C  1.27638    0.329451   0.80094  -1.17358    2.72263    0.895992  
C  1.86502   -0.75514    1.34798  -0.360707  -1.64351   -0.81988   
C  2.1409    -1.14856    2.72205   0.13575    2.13016    0.206384  
C  2.64051   -2.34973    3.24159  -0.0840008  0.664084  -0.476682  
C  3.09186   -2.42093    4.53907  -0.0500316 -0.224751   0.364259  
C  2.98398   -1.32964    5.39775  -0.360269   0.893726  -0.788291  
N  3.44902   -1.36712    6.72723   0.172652  -0.0788887  0.576241  
O  3.46791   -0.333199   7.38524  -0.0452783 -0.45505   -0.393043  
O  3.80247   -2.45483    7.15294   0.0830748  0.0619181  0.156475  
C  2.43958   -0.123561   4.89939   0.550198  -0.727766   0.800364  
C  2.05218   -0.0593259  3.60397  -0.214554   0.118722   0.172305  
C  0.914158  -0.306266  -1.39575  -0.671419  -0.12277   -1.23136   
C  0.566439  -0.218886  -2.72245  -0.512503   0.856815   0.195291  
H -2.00611    0.283008  -5.09664  -0.207802  -0.375757  -0.203028  
H -1.67203    1.74638   -6.03176   0.495408  -0.0303341  0.111413  
H -2.12379    1.84501   -4.3367    0.0334265  0.109137   0.066919  
H  1.26227    1.7694    -5.85628   0.413371   0.129384  -0.00545906
H  1.71633    0.221027  -5.07047  -0.942879   0.489264  -0.0255734 
H  0.440967   0.326931  -6.35263   0.261694  -0.265492   0.178482  
H -0.513503   3.00472   -2.7095   -0.221372  -0.0460654 -0.0634924 
H -0.0250413  2.78595   -0.37812   0.0298354 -0.208231   0.0741236 
H  1.10998    1.22236    1.4131    0.110388  -0.370164   0.731218  
H  2.11038   -1.60788    0.734406 -0.148188  -0.159161  -0.666613  
H  2.72097   -3.19568    2.60502   0.110494  -0.556215  -0.389408  
H  3.55327   -3.33052    4.90501  -0.133668   0.067417   0.00962803
H  2.40721    0.735511   5.53831  -0.0817704  0.15982    0.253818  
H  1.66965    0.872863   3.24114  -0.0506527  0.193509  -0.0874354 
H  1.31308   -1.23814   -1.03579  -0.0259982 -0.0340044 -0.0301472 
H  0.566637  -1.11487   -3.30064   0.351716  -0.164496  -0.619317  
36
Energy=-233.069790034 Properties=species:S:1:pos:R:3:forces:R:3
C -3.61418  -1.97341     2.54289   -0.276502   -1.01583     0.14875  
N -2.31973  -2.54378     2.21989   -1.13806     0.509946   -0.667153 
C -1.9492   -3.83503     2.66159    0.218661   -0.664167    1.20846  
C -1.3707   -1.7073      1.74292    1.99122     1.28304    -0.342025 
C -1.4776   -1.12829     0.468367   0.0451737  -0.3243      0.298041 
C -0.472795 -0.34842    -0.044704   0.297438    0.121028   -0.345503 
C  0.701318 -0.0845777   0.677216  -0.27298    -0.76093    -0.727751 
C  1.8388    0.594411    0.0934115  0.242482    1.26945    -0.0441814
C  2.20315   0.680085   -1.20351   -0.06429    -1.44875    -0.589795 
C  3.37859   1.26725    -1.82422    0.00590247  1.31019     1.10231  
C  4.10511   0.903393   -2.96533   -0.722846    0.225211    0.489295 
C  5.0552    1.74687    -3.49267    0.378737    0.0507724  -0.149762 
C  5.38403   2.94319    -2.85975   -0.809367   -0.277827    0.639184 
N  6.34807   3.82598    -3.38548    0.466208    0.303052   -0.465978 
O  6.9856    3.48531    -4.37534   -0.312422    0.0733157   0.439774 
O  6.48704   4.8976     -2.81839    0.13627    -0.0717414  -0.151961 
C  4.68999   3.30205    -1.68125    0.83485     0.205374   -1.01576  
C  3.72063   2.48302    -1.21023    0.0907972  -0.0534363   0.241195 
C  0.809086 -0.659153    1.94796   -0.132226    0.502834    0.0730212
C -0.202818 -1.40712     2.50048   -0.730517    0.288475   -0.941031 
H -4.37425  -2.56247     2.03728   -0.422907   -0.0284143  -0.184213 
H -3.78782  -0.917981    2.3188     0.676082   -0.29527    -0.234912 
H -3.78119  -2.1093      3.61022   -0.105158    0.0818999   0.383614 
H -2.10431  -3.85535     3.7445    -0.202368   -0.536807    0.35995  
H -2.50981  -4.68948     2.20797    0.235198    0.779618    0.0617363
H -0.866576 -4.00365     2.54133   -0.467077    0.126268   -0.366121 
H -2.30855  -1.38556    -0.168505  -0.230172    0.0862282   0.144782 
H -0.593358  0.0235068  -1.0598     0.15092     0.0890779   0.245696 
H  2.34447   1.21555     0.840544   0.402806   -0.494139   -0.231518 
H  1.65652   0.137096   -1.95863   -0.433389   -0.506927    0.130052 
H  3.87578  -0.00981075 -3.45602   -0.13735    -0.563164   -0.34259  
H  5.55143   1.49348    -4.42203    0.0436615  -0.00503949  0.148765 
H  4.89822   4.24728    -1.22249    0.173494    0.208217    0.140947 
H  3.18877   2.78931    -0.332586  -0.215399    0.0711414   0.189948 
H  1.6791   -0.459868    2.54835    0.242395    0.0879818   0.0438035
H -0.149636 -1.63067     3.54177    0.0407314  -0.626382    0.310929 
36
Energy=-233.002103018 Properties=species:S:1:pos:R:3:forces:R:3
C  6.21035   -2.67159   -1.12613    0.631931    0.45625    0.729852 
N  5.41598   -2.44372    0.0662676  0.977101    0.421197  -0.693394 
C  5.70471   -3.09105    1.29081    0.68942    -1.41155    0.471462 
C  4.19402   -1.88317   -0.076794  -2.5035      0.390001  -0.249766 
C  4.04404   -0.534102  -0.435492   0.102386   -0.348253   0.307457 
C  2.80545    0.0517496 -0.496698  -0.259579    0.34225    0.101718 
C  1.63273   -0.665335  -0.214137   0.607605    0.574592   0.490821 
C  0.336619  -0.029442  -0.129614  -0.855996    0.181302  -0.856276 
C  0.0538519  1.27615    0.064181   0.873928    0.497921   1.21297  
C -1.21514    1.95658    0.260746  -0.858875   -0.978874  -1.14132  
C -1.55365    3.09013    1.01097    0.510296   -0.586971  -0.63704  
C -2.7835     3.68872    0.864717  -0.447701    0.252266  -0.0547569
C -3.75686    3.13639    0.0356291  1.09521    -0.69717   -0.306759 
N -5.0185     3.73887   -0.138611  -0.959243    0.689929  -0.106275 
O -5.07688    4.94232   -0.363682   0.22134    -0.648654   0.284693 
O -5.99428    3.01042   -0.0581178  0.231439    0.121637  -0.146382 
C -3.44443    1.96596   -0.693642  -0.968237    1.09621    0.50778  
C -2.20931    1.42461   -0.576342   0.0336916  -0.233414   0.116711 
C  1.77985   -2.01002    0.14183   -0.151218    0.0258915 -0.472409 
C  3.00615   -2.6299     0.166758   0.541197    1.01616   -0.486083 
H  6.115     -1.81924   -1.79303   -0.219617    0.0472022 -0.072238 
H  6.01931   -3.5826    -1.69871   -0.407088   -0.160877   0.231281 
H  7.25248   -2.69945   -0.811924   0.250249   -0.102285  -0.0356567
H  6.79488   -3.1177     1.38021    0.0816804   0.151962   0.275771 
H  5.28395   -2.64642    2.22643    0.101349   -0.054167  -1.15611  
H  5.41358   -4.1523     1.22782   -0.1947     -0.123534   0.437195 
H  4.91637    0.0874746 -0.557806   0.14494    -0.106483  -0.203206 
H  2.76248    1.11431   -0.725608  -0.170603   -0.247649  -0.0423746
H -0.466509  -0.723627  -0.399454  -0.00116677  0.196902   0.615375 
H  0.848119   1.983      0.246786   0.616965   -0.16965    0.173204 
H -0.828197   3.51979    1.65628    0.431302    0.292275   0.418839 
H -3.0041     4.61231    1.3867    -0.0159973  -0.143125   0.0324135
H -4.16861    1.56961   -1.37609   -0.270907   -0.142635  -0.0930851
H -1.98602    0.554981  -1.16015    0.124513   -0.167202  -0.200967 
H  0.905887  -2.60551    0.338548  -0.255702   -0.0408241  0.0447907
H  3.02856   -3.69402    0.231908   0.273583   -0.390628   0.501769 
36
Energy=-232.858984245 Properties=species:S:1:pos:R:3:forces:R:3
C  6.65512   1.5427     0.378281   0.590321  -0.487184    0.717626  
N  6.08344   0.209208   0.371532   0.58965    1.17992    -0.11929   
C  6.87059  -0.932842   0.0936763  1.43175   -0.566652   -0.480968  
C  4.74082   0.0951999  0.260989  -2.34235   -0.325819   -0.769825  
C  3.88507   0.464146   1.31109    0.402958  -0.456285   -0.242144  
C  2.53032   0.267712   1.22656   -0.890512   0.0235357  -0.05672   
C  1.93429  -0.30027    0.0901296  0.657794   0.316918   -0.277215  
C  0.521631 -0.509677  -0.14901   -1.51906   -0.17343     0.575479  
C -0.454945  0.418645  -0.0677418  0.173485   1.35232     0.668995  
C -1.90961   0.385624  -0.0268019  0.0104152 -1.91238    -0.851431  
C -2.80731   1.35943   -0.483094   0.576809  -0.531913    0.176284  
C -4.13517   1.05653   -0.6761    -0.475407   0.00284055 -0.0135295 
C -4.64184  -0.196802  -0.340909   1.24353   -0.202576    0.102223  
N -5.99547  -0.532534  -0.540995  -1.0285    -0.108867   -0.322815  
O -6.54589  -0.188155  -1.5806     0.415415   0.0180682   0.563931  
O -6.54594  -1.16207    0.347794   0.147097   0.0133893  -0.218857  
C -3.75517  -1.17588    0.163643  -1.37917    0.575581   -0.289381  
C -2.44219  -0.873543   0.294037   0.31982   -0.0314101   0.148335  
C  2.78496  -0.667031  -0.957913   0.177453   0.135333    0.0492971 
C  4.13955  -0.439405  -0.914017  -0.137721   0.596345    1.06072   
H  6.18501   2.12937    1.1626    -0.208047   0.117538    0.0138685 
H  6.62549   2.11847   -0.550104  -0.295373  -0.299282   -0.273462  
H  7.70148   1.43713    0.660291   0.15201    0.0888843   0.00487131
H  7.14503  -1.3891     1.04955   -0.0852333 -0.408114    0.130749  
H  6.42325  -1.72237   -0.559518   0.132344   0.85618     0.462813  
H  7.83218  -0.606075  -0.334764  -0.247904  -0.263276   -0.257863  
H  4.30059   0.804609   2.24582    0.115402   0.185234   -0.0571999 
H  1.92986   0.523068   2.09691   -0.0950101 -0.013772   -0.295284  
H  0.264184 -1.54786   -0.384844  -0.0390753  0.308049   -0.0324574 
H -0.205998  1.45791    0.0799134  0.922522   0.285557    0.0445176 
H -2.44157   2.32406   -0.73416    0.202083   0.603312   -0.209039  
H -4.8033    1.79202   -1.10833    0.0336206 -0.0422117   0.125388  
H -4.128    -2.15882    0.368828  -0.168832  -0.219643    0.160492  
H -1.78472  -1.6399     0.650928   0.278522  -0.173613    0.0712761 
H  2.36839  -1.07925   -1.85994   -0.17844   -0.0441676  -0.145021  
H  4.69423  -0.540047  -1.81917    0.517636  -0.398417   -0.164364  
36
Energy=-232.485951846 Properties=species:S:1:pos:R:3:forces:R:3
C  6.95017    0.257463   -0.00365611  0.429316   -0.797267   -0.399966  
N  5.99498   -0.0986185  -1.03599     2.03681    -0.461315    1.10705   
C  6.35398    0.0207778  -2.39813     0.00844754  0.851036   -1.2633    
C  4.69437   -0.218074   -0.686727   -2.4417      0.399396    0.209925  
C  4.24312   -1.28669     0.104222    0.146117    0.303613   -0.620403  
C  2.91066   -1.45009     0.38514    -1.38699    -0.297886    0.132433  
C  1.93855   -0.558353   -0.0935421  -0.0651451   1.85694    -0.926424  
C  0.471377  -0.460172    0.00356492 -0.661848   -2.07915     0.869938  
C -0.383185   0.514241    0.380831    1.33815     0.758241    1.02675   
C -1.75628    0.436199    0.84834    -0.668228   -1.17405    -1.42689   
C -2.44737    1.16171     1.8273      0.633604   -0.156695   -0.800758  
C -3.81373    1.05679     1.94677    -0.470799   -0.0239001   0.0808055 
C -4.53679    0.16332     1.16014     1.11526    -0.0339875  -0.536049  
N -5.93756    0.0475662   1.25779    -1.0233      0.120586    0.141131  
O -6.60459    1.05647     1.45656     0.513537   -0.453044    0.0301442 
O -6.41024   -1.07035     1.13085     0.0728547   0.225208   -0.07924   
C -3.84568   -0.608967    0.198216   -1.22845     0.387562    0.783959  
C -2.50854   -0.449796    0.0601876   0.138346   -0.213632    0.0719564 
C  2.38623    0.507945   -0.880391    0.854963    0.325296    0.260765  
C  3.71984    0.717043   -1.13817     0.485358   -0.860123    0.644018  
H  6.78177   -0.362906    0.872204   -0.160806    0.0271094   0.196374  
H  6.99295    1.30204     0.314656   -0.390014    0.181033   -0.234184  
H  7.93691   -0.00654872 -0.380751    0.199289    0.0507952   0.0057002 
H  6.10762    1.03818    -2.71652     0.374156    0.384799   -0.540416  
H  7.43077   -0.171329   -2.62998    -0.867743    0.00931511  0.521321  
H  5.72323   -0.620894   -3.03484     0.298214   -0.134669    0.369814  
H  4.93341   -2.05753     0.406838    0.13011     0.114707    0.156047  
H  2.62122   -2.32973     0.955875   -0.136763    0.234612    0.0191414 
H  0.0886517 -1.46412    -0.209326   -0.527665    0.0739879   0.532119  
H -0.0310361  1.52563     0.510906    0.707123    0.184225    0.246433  
H -1.9118     1.84047     2.44355     0.310419    0.436709    0.401313  
H -4.34772    1.68443     2.6504      0.0565182  -0.140454    0.00619462
H -4.40384   -1.2552     -0.448401   -0.190242   -0.242514   -0.0806186 
H -2.01093   -1.02426    -0.694348    0.1741     -0.0693604  -0.244709  
H  1.67913    1.23224    -1.24441    -0.136245    0.0727328  -0.0360569 
H  4.00868    1.65526    -1.5546      0.333236    0.140137   -0.62432   
36
Energy=-233.275226442 Properties=species:S:1:pos:R:3:forces:R:3
C  3.10792  -0.661203   5.346     0.182116    0.0744965 -0.175787 
N  3.09862  -1.57175    4.21747   0.0163248   0.410677   1.59155  
C  3.83365  -2.77677    4.29426   0.595366   -0.970154  -0.0181057
C  2.66381  -1.12544    3.01765  -0.109682    0.65678   -2.12016  
C  1.31597  -0.796386   2.80271   0.316577   -0.355179   0.0614381
C  0.863891 -0.425303   1.56214  -0.287739    0.204217  -0.367608 
C  1.72187  -0.347977   0.454344 -0.0306362  -0.110738   0.295477 
C  1.29522   0.0329845 -0.869166 -0.276818    0.0403286 -0.37565  
C  0.200257  0.765154  -1.16423   0.536933   -0.810037   0.464657 
C -0.255366  1.0743    -2.4872   -0.0679943   0.549789  -0.91464  
C -0.20428   0.208885  -3.58756  -0.148091    0.54424    0.554288 
C -0.730905  0.583474  -4.80188  -0.276547    0.189152  -0.620218 
C -1.24858   1.86177   -4.99645   0.535144    0.0941574  1.62196  
N -1.8005    2.27229   -6.22608  -0.40433     0.341599  -1.58401  
O -1.15544   3.02612   -6.9458   -0.378637   -0.452281   0.731211 
O -2.90297   1.83293   -6.5103    0.383809    0.101609   0.105161 
C -1.26529   2.7618    -3.90602  -0.297104   -0.535808  -1.55616  
C -0.79184   2.35363   -2.70537   0.131784   -0.32467    0.753433 
C  3.06547  -0.673807   0.666724 -0.00359166  0.161285   0.135192 
C  3.54993  -1.00524    1.90935  -1.04038     0.240281   0.470243 
H  4.05417  -0.774634   5.86762   0.140073   -0.0980193  0.225877 
H  2.29749  -0.767441   6.07141  -0.120976   -0.345342  -0.116362 
H  3.08147   0.363597   4.97908  -0.113405    0.0909511 -0.0847469
H  3.85426  -3.24172    3.30403   0.172751    0.159153   0.0253352
H  4.8853   -2.67998    4.66143  -0.614006    0.0763173 -0.13032  
H  3.29315  -3.50389    4.92206   0.248209    0.144368   0.237099 
H  0.596819 -0.942081   3.59256   0.0922441   0.148981   0.195777 
H -0.201838 -0.238115   1.45052   0.246237    0.0447303 -0.125803 
H  1.96893  -0.282569  -1.67308  -0.320254    0.140406   0.194783 
H -0.423599  1.15266   -0.373982  0.0691089   0.0755155  0.149363 
H  0.19613  -0.766341  -3.46139   0.217599   -0.578886   0.0533473
H -0.761691 -0.123532  -5.62246   0.092492    0.0817296  0.0446185
H -1.71428   3.72577   -4.03421   0.0119471   0.312041  -0.0624641
H -0.841133  3.04261   -1.88694   0.0200204   0.163535   0.356203 
H  3.76441  -0.600295  -0.147637  0.0734532   0.0626051 -0.215802 
H  4.60735  -1.02934    2.04493   0.408001   -0.527831   0.200828 
36
Energy=-232.741190923 Properties=species:S:1:pos:R:3:forces:R:3
C  1.99249   -1.97258  -5.47268   0.015119  -0.555743  -0.0287935
N  2.45857   -2.26949  -4.13162   0.808307   0.788812  -2.22567  
C  3.23823   -3.42381  -3.89071   0.211056  -1.34148    0.416816 
C  1.90587   -1.59613  -3.09772  -1.13456    0.569344   1.99758  
C  2.12666   -0.221499 -2.91663   0.0922858 -0.601306  -0.121938 
C  1.63385    0.439328 -1.82049  -0.13449    0.318095   0.684439 
C  0.881705  -0.219134 -0.835594  1.77047   -0.410829  -0.105891 
C  0.543352   0.3456    0.466554 -0.895185   1.47379    0.507418 
C  1.2886     0.845533  1.4749    0.90918   -1.44347   -0.408487 
C  0.890645   1.33932   2.78133  -1.41539    0.861631  -0.312716 
C  1.47113    1.19167   4.04766  -0.0833     0.192765  -1.01182  
C  1.02408    1.93266   5.11691  -0.303284   0.0780891  0.513329 
C -0.0721444  2.78288   4.99314   0.0305696 -0.0977264 -1.42446  
N -0.542951   3.56508   6.06629  -0.290694   0.557197   0.791635 
O -0.990051   4.68406   5.84198   0.218609  -0.733161  -0.0781595
O -0.481894   3.06343   7.1771    0.074175   0.15495   -0.0934965
C -0.696681   2.90767   3.73071   0.306257   0.452068   1.39104  
C -0.20601    2.21053   2.67925  -0.109152  -0.243441  -0.15494  
C  0.659173  -1.58838  -1.01497  -0.40169    0.321108  -0.168649 
C  1.10494   -2.26218  -2.12671   0.334188   1.08293   -0.701307 
H  2.46638   -2.67591  -6.15172   0.138653   0.0657891 -0.138232 
H  2.1559    -0.960869 -5.85218   0.239589   0.0410434  0.401234 
H  0.922867  -2.16918  -5.52561  -0.371076   0.0553292 -0.0850071
H  2.57087   -4.20335  -3.51108   0.0819919 -0.664711  -0.113184 
H  3.78405   -3.82742  -4.77915  -0.519368   0.635529   0.63547  
H  3.95267   -3.25675  -3.06812   0.0365759  0.199506  -0.378323 
H  2.78584    0.30754  -3.58586  -0.122148  -0.0133805 -0.231345 
H  1.88823    1.49128  -1.71108  -0.196868  -0.160729   0.139203 
H -0.542196   0.491495  0.471065  0.0437964 -0.299878   0.719331 
H  2.36492    0.78181   1.43859   0.352174  -0.360867  -0.42865  
H  2.3015     0.54033   4.16407   0.539726  -0.376319   0.0995245
H  1.53403    1.87263   6.07111  -0.120811  -0.0650538 -0.0563117
H -1.50338    3.60291   3.61604  -0.286129   0.128509   0.0540406
H -0.677204   2.34293   1.72667  -0.0592499  0.0176367 -0.315576 
H  0.0632711 -2.12728  -0.29971  -0.0903709 -0.029851   0.248738 
H  0.721051  -3.24053  -2.30719   0.331046  -0.596168  -0.0168404
36
Energy=-232.936388092 Properties=species:S:1:pos:R:3:forces:R:3
C  0.941346   5.60895   1.48652    0.47103     0.477708  -0.233343  
N  2.02247    4.67274   1.24416   -0.774316    0.920949   1.13796   
C  3.36291    5.11813   1.18227    0.950371    0.553367   0.0321449 
C  1.7104     3.4515    0.755254  -0.277552   -1.85881   -1.4108    
C  1.00925    2.51069   1.52625    0.378337    0.246909  -0.0949518 
C  0.769217   1.24439   1.0573    -0.00351621 -0.400185   0.0800991 
C  1.20198    0.830755 -0.211934   0.311779   -0.079973   0.871527  
C  1.08284   -0.53773  -0.662726  -0.812822   -0.550968  -0.619929  
C  0.887977  -1.64814   0.0796392  0.869341   -0.152119   1.36329   
C  0.857308  -3.05986  -0.269984  -0.725912    0.392489  -1.66563   
C  1.01997   -4.20719   0.517112  -0.310865    1.01422   -0.308389  
C  0.69774   -5.45008   0.0235459 -0.0858819  -0.591624  -0.340797  
C  0.286036  -5.61367  -1.29692    0.318286    1.67258    0.0954307 
N -0.0567192 -6.87251  -1.82888   -0.177679   -1.63208   -0.47546   
O  0.751146  -7.45711  -2.54157   -0.5218      0.653292   0.471057  
O -1.15314   -7.31785  -1.53086    0.380928    0.167961  -0.0708222 
C  0.16071   -4.46855  -2.11688   -0.0456497  -1.58783    0.296166  
C  0.430536  -3.24931  -1.59439    0.183653    0.122775  -0.0166604 
C  1.89929    1.76711  -0.982357  -0.468243   -0.0228587 -0.15448   
C  2.11289    3.05462  -0.551827  -0.71007    -0.170042   0.997174  
H  1.37402    6.51154   1.90898   -0.00854034  0.0864075  0.218311  
H  0.121795   5.28278   2.13169    0.387696   -0.418825   0.0075697 
H  0.506034   5.89639   0.530788  -0.300581    0.111993  -0.271611  
H  4.02587    4.26593   1.35954   -0.0554502  -0.0377378 -0.276414  
H  3.67504    5.61721   0.231674  -0.236888   -0.154006   0.446825  
H  3.55955    5.79348   2.03092   -0.120169    0.0979758 -0.362695  
H  0.749175   2.74186   2.54664   -0.165124    0.217465  -0.015084  
H  0.270435   0.546524  1.72624    0.0206545   0.0635511 -0.300479  
H  1.01718   -0.597299 -1.75445    0.511038   -0.175367   0.27982   
H  0.866378  -1.58519   1.1564     0.174316    0.594325   0.362723  
H  1.34271   -4.10359   1.5233     0.184437    0.0218833  0.642872  
H  0.74757   -6.32031   0.66727    0.11143     0.0865561 -0.0653821 
H -0.210346  -4.58189  -3.11524    0.00461034 -0.0570973 -0.316939  
H  0.30092   -2.39395  -2.22566   -0.101175    0.184371  -0.111195  
H  2.22434    1.50255  -1.97304    0.0495141  -0.158763  -0.199129  
H  2.45355    3.77125  -1.26421    0.594815    0.361505   0.00722751
36
Energy=-232.942205518 Properties=species:S:1:pos:R:3:forces:R:3
C  3.88767    5.12074   1.23444    0.0482493 -0.326728  -0.195307 
N  2.90383    4.22158   1.80531    0.560533   2.34564   -0.682281 
C  2.47193    4.44      3.13343   -0.125397  -0.182698   1.45086  
C  2.63904    3.04817   1.1882    -0.206603  -2.2326    -0.434726 
C  1.98677    3.00441  -0.0542939  0.167141   0.160822   0.589465 
C  1.6449     1.81037  -0.636062  -0.345889  -0.759013  -0.269392 
C  1.93566    0.580106 -0.0267733 -1.25837    0.872747   1.19867  
C  1.38679   -0.71157  -0.433362   0.130829  -0.704697  -1.64941  
C  0.136118  -1.21602  -0.491886   0.376701   1.45516    0.178866 
C -0.325563  -2.43273  -1.09412    0.51362   -1.05799   -0.317864 
C  0.389039  -3.04477  -2.13195   -0.370299  -0.263312   0.512489 
C  0.0331799 -4.2918   -2.59076   -0.156917  -0.391686  -0.495822 
C -1.09663   -4.94197  -2.10015   -0.128265   0.920009   1.09325  
N -1.47691   -6.22533  -2.54007   -0.23735   -0.928407  -0.346753 
O -1.95966   -7.01588  -1.73738    0.219937   0.651512  -0.346076 
O -1.30492   -6.47156  -3.72289    0.0710922 -0.0666106  0.182171 
C -1.85388   -4.31549  -1.08356    0.545756  -1.09758   -0.845432 
C -1.4542    -3.11266  -0.608381   0.1919     1.02018    0.300498 
C  2.58698    0.621454  1.21041    0.354231   0.0338245 -0.360803 
C  2.9787     1.80368   1.79141   -0.201522   0.735199  -1.06793  
H  4.75693    5.14595   1.88567    0.299093   0.176283   0.232531 
H  3.56077    6.14763   1.05301   -0.340684  -0.0640532  0.196774 
H  4.22966    4.71712   0.282769  -0.106168  -0.0473782 -0.078435 
H  2.85844    3.62523   3.75307    0.16175    0.100588   0.53906  
H  2.79192    5.41097   3.58614   -0.198066  -0.765889  -0.709049 
H  1.37686    4.34309   3.21341    0.113664   0.33523   -0.144654 
H  1.64611    3.91886  -0.512564   0.232366   0.136339  -0.0556932
H  1.09114    1.84711  -1.57163    0.127458  -0.220519   0.129359 
H  2.21192   -1.25189  -0.909738  -0.319695  -0.569484   0.221335 
H -0.696231  -0.65216  -0.100612   0.0650283  0.365669   0.426963 
H  1.24747   -2.55986  -2.526      0.48626    0.235749  -0.243112 
H  0.642116  -4.79149  -3.33485   -0.131721   0.0444869 -0.0187537
H -2.69      -4.83584  -0.66238   -0.273179  -0.107481   0.0142949
H -2.02676   -2.67067   0.181417  -0.134369   0.256632   0.306454 
H  2.85534   -0.298119  1.69977   -0.0462494 -0.251274   0.0443786
H  3.65383    1.75755   2.61552   -0.0848671  0.191329   0.644073 
36
Energy=-233.527800292 Properties=species:S:1:pos:R:3:forces:R:3
C  3.58781   -0.349243    5.16644   0.874813  -0.395171    0.286376 
N  2.59961    0.564929    4.67983  -0.538472   0.291566    1.50622  
C  2.44112    1.79079     5.41754  -0.902007  -0.0151948   0.283908 
C  2.12036    0.455098    3.395     0.183819   0.00411202 -0.586805 
C  2.99438    0.40276     2.29632   0.306452   0.219625    0.249577 
C  2.50726    0.238402    1.03323  -0.108486  -0.0136613  -0.624164 
C  1.11845    0.141606    0.798329  0.626112  -0.0139702  -0.339602 
C  0.563641   0.00283095 -0.505763 -0.119828   0.127358   -0.94693  
C  1.20813   -0.211724   -1.67585  -0.255545  -0.0374664   0.60684  
C  0.542655  -0.358709   -2.9362   -0.24607   -0.238413   -0.598248 
C -0.809282  -0.0471228  -3.19027   0.275831   0.479349    0.466929 
C -1.34539   -0.142358   -4.4533   -0.181373  -0.178966    0.249648 
C -0.568055  -0.644417   -5.49252   0.248086  -0.425342   -0.0500951
N -1.17147   -0.796734   -6.78058  -0.176927   0.564343    0.149482 
O -2.36103   -0.548572   -6.88017   0.0309511 -0.134885    0.0609285
O -0.466327  -1.10238    -7.71473   0.345301  -0.293503   -0.259685 
C  0.762071  -1.05036    -5.2615   -0.974228   0.501685   -0.184605 
C  1.27798   -0.886436   -4.01179   0.832986  -0.042251    0.436366 
C  0.24798    0.242976    1.87209  -0.273775  -0.0891846   0.270175 
C  0.752873   0.397533    3.14068  -0.383512   0.0396822   0.235896 
H  3.1742    -1.35063     5.37378  -0.211541   0.330433    0.194266 
H  4.18479   -0.0234843   6.06705  -0.95067    0.0203886  -0.936071 
H  4.27793   -0.49987     4.3596    0.906525  -0.29375    -0.35625  
H  1.54908    2.33842     5.08506   0.117527  -0.232352   -0.0489251
H  2.30489    1.6026      6.50511   0.309904   0.0593578  -0.621728 
H  3.29153    2.43161     5.21628   0.374301   0.344856    0.319259 
H  4.05625    0.620575    2.43397  -0.31998   -0.373245    0.0594105
H  3.21146    0.225959    0.196863 -0.375849   0.022851    0.270958 
H -0.50763    0.129796   -0.583355 -0.0761768 -0.106629    0.274908 
H  2.2763    -0.351863   -1.6737    0.0981599 -0.0540982  -0.110828 
H -1.40714    0.367847   -2.38069   0.0600232 -0.143089   -0.297551 
H -2.38451    0.130389   -4.6335    0.351411  -0.0699206  -0.0379701
H  1.38015   -1.42989    -6.04424  -0.0110109 -0.189004   -0.425763 
H  2.31897   -1.18229    -3.85028  -0.363176   0.145719    0.0533294
H -0.832048   0.144636    1.7145    0.503218   0.137889    0.0748729
H  0.0443299  0.454588    3.94586   0.023208   0.0508811   0.375873 
36
Energy=-233.055327227 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63261   1.33091    1.60917   0.650204   0.245249   -0.423695 
N  5.33704   1.46615    2.20292   0.894709   0.244147    1.10518  
C  5.21026   2.45937    3.23709  -0.176203  -0.455278    0.728076 
C  4.22171   0.981292   1.55988  -0.588116   0.0381788  -0.603501 
C  3.94928   1.32035    0.22401   0.451083   0.435094    0.321093 
C  2.86979   0.788374  -0.417414 -0.845592  -0.300231   -0.25757  
C  1.99114  -0.0925565  0.249863  0.768743   1.56076     0.0735227
C  0.795951 -0.542856  -0.389582 -1.8057    -0.879348   -0.730331 
C -0.422638  0.0220525 -0.552087  1.69057   -0.116091    0.185713 
C -1.51441  -0.617806  -1.22414  -0.853889  -0.410575   -0.647339 
C -1.54688  -1.96874   -1.62825   0.458103   0.270373    0.748415 
C -2.67298  -2.52653   -2.18727   0.0270025  0.0259022  -0.385776 
C -3.77917  -1.72366   -2.44809   0.401394   0.385615    0.165784 
N -4.90734  -2.34573   -3.07107  -1.14154    0.569363   -0.11503  
O -5.96922  -2.332     -2.4721    0.425201   0.00685549  0.0398577
O -4.77307  -2.77238   -4.19501   0.343111  -0.29298    -0.0257462
C -3.75538  -0.348179  -2.14006  -0.297817  -1.41843    -0.113085 
C -2.64576   0.157166  -1.53328   0.593953   0.736459    0.479803 
C  2.22565  -0.391746   1.5827   -0.171194  -0.390064   -0.104549 
C  3.32315   0.142671   2.21357   0.234125  -0.112713    0.309668 
H  7.24016   0.562176   2.11588  -0.0824522  0.303091    0.26803  
H  7.25935   2.26429    1.51119  -0.823432  -0.61473     0.301292 
H  6.47183   0.945499   0.621462  0.119691  -0.147792   -0.748062 
H  4.31183   2.28377    3.84387   0.114852  -0.109915   -0.177266 
H  6.07188   2.433      3.93973  -0.388865   0.0830431  -0.624518 
H  5.0878    3.43226    2.77575   0.239734   0.593241    0.0842971
H  4.52607   2.10806   -0.266703  0.0694449 -0.497192    0.117814 
H  2.67111   1.09079   -1.44922  -0.095247  -0.221138    0.371197 
H  0.883482 -1.56352   -0.736496  0.0299625 -0.266113   -0.150183 
H -0.581267  1.03891   -0.233559 -0.0474362  0.128666    0.0862866
H -0.689032 -2.59914   -1.40081  -0.289567   0.090093   -0.155829 
H -2.68665  -3.57942   -2.46634  -0.0427178  0.314855    0.0996795
H -4.59441   0.285441  -2.32256  -0.386331   0.0643066  -0.215312 
H -2.64828   1.22087   -1.27674   0.0958193 -0.386269   -0.0457863
H  1.5705   -1.09333    2.11141   0.199449   0.434763   -0.220495 
H  3.47721  -0.128546   3.24134   0.228958   0.088812    0.258368 
36
Energy=-233.153422947 Properties=species:S:1:pos:R:3:forces:R:3
C  1.91168  -5.17937   2.32066    0.184909  -0.730621  -0.308992  
N  2.34938  -3.86559   2.6878    -0.50159   -0.415065   0.408789  
C  3.3638   -3.69992   3.69607    0.177747  -0.542605   0.00409163
C  2.07961  -2.82674   1.82725    0.0773618  0.606876  -0.690472  
C  2.44514  -2.89302   0.472363   0.286872  -0.353983   0.288433  
C  2.12224  -1.87925  -0.380701  -0.167255   0.848066  -0.62881   
C  1.43753  -0.733807  0.0802192  0.316486   0.285616   0.229548  
C  1.21809   0.450221 -0.695786  -0.644327   0.618474  -1.40953   
C  0.527539  1.57267  -0.389647   1.31685   -0.510445   0.775071  
C  0.336658  2.74178  -1.21315   -0.358426   0.515413  -1.22575   
C  1.319     3.45821  -1.92807    0.193034  -1.07497    0.245782  
C  0.979915  4.40487  -2.86648    0.0885191  0.250088   0.227672  
C -0.358604  4.73499  -3.05539   -0.0864579 -0.150489   0.0978594 
N -0.665298  5.74594  -4.02087   -0.783543   0.261382   0.521699  
O -1.84412   5.95376  -4.25267    0.0513677 -0.161979  -0.11707   
O  0.238665  6.40217  -4.48509    0.356772  -0.0515286 -0.234114  
C -1.36639   4.10465  -2.29748    0.799839   0.482277  -0.768248  
C -0.998397  3.13034  -1.41992   -0.262532  -0.476714   0.828598  
C  1.11839  -0.639324  1.42565   -0.26681   -0.280669   0.518294  
C  1.44004  -1.67297   2.27196   -0.217678   0.138103   0.353586  
H  2.34739  -5.53849   1.37302   -0.258138   0.160019  -0.0664516 
H  0.801831 -5.38229   2.295      0.9333     0.770259   0.0295048 
H  2.33761  -5.81176   3.07472   -0.067614  -0.714441   0.421191  
H  3.48839  -4.63696   4.25518   -0.0797661  0.193509  -0.135309  
H  4.35794  -3.46336   3.2573    -0.452025   0.156101   0.201203  
H  3.04364  -2.95181   4.41174    0.22068    0.379543   0.0695956 
H  3.0993   -3.69558   0.123141  -0.505725   0.0853492  0.111977  
H  2.44207  -1.94953  -1.42393   -0.169121   0.196333   0.318503  
H  1.51801   0.358567 -1.73088    0.221151   0.0705119 -0.229654  
H  0.200756  1.73294   0.624334  -0.401717  -0.132894   0.156368  
H  2.36318   3.18056  -1.79527   -0.234824   0.0887545  0.0188141 
H  1.75375   4.9267   -3.42817   -0.301638  -0.148891   0.107782  
H -2.39984   4.33467  -2.43093   -0.294961   0.292824  -0.193722  
H -1.79139   2.63107  -0.854965   0.360812   0.0686949 -0.169578  
H  0.564416  0.229486  1.79881    0.420646  -0.514121  -0.0748286 
H  1.15938  -1.56658   3.30323    0.0478017 -0.208778   0.318163  
36
Energy=-232.906856344 Properties=species:S:1:pos:R:3:forces:R:3
C -0.270958  -3.48112   -4.16564   -0.0458737  0.15111   -0.86595  
N  0.0924882 -3.77557   -2.81252   -1.05636   -0.660304   0.0032001
C  0.389439  -5.14398   -2.47831   -0.589056  -0.340717  -0.214556 
C  0.504263  -2.76155   -1.979      0.477933   0.694159   0.334683 
C  1.5492    -1.89798   -2.3479    -0.0304208 -0.659448  -0.330477 
C  1.90974   -0.863433  -1.53584    0.273507   0.835096   0.927921 
C  1.26077   -0.651187  -0.300069  -0.0526806 -0.871997  -1.07345  
C  1.59095    0.342227   0.670317   0.706396   2.65883    0.695029 
C  1.16462    1.62621    0.681839  -0.609241  -1.60762    0.10797  
C  1.46173    2.6089     1.68972    0.721507   0.887002   0.826204 
C  1.66115    2.36208    3.06401    0.156877  -0.776935  -0.835561 
C  2.14486    3.33461    3.90778   -0.0389462  0.308076   0.227841 
C  2.3581     4.62081    3.42144   -0.0608912 -0.112709  -0.704996 
N  2.82931    5.62697    4.32325   -0.435754   0.595421   0.631947 
O  2.07949    6.56568    4.53093    0.180365  -0.111076  -0.353019 
O  3.88698    5.47131    4.88928    0.126363  -0.274101  -0.163361 
C  2.08711    4.93168    2.07336    0.270749  -0.222079   1.32276  
C  1.66561    3.92948    1.25314   -0.483586  -0.38656   -0.90164  
C  0.263138  -1.52932    0.093073  -0.203297   0.039095   0.043267 
C -0.0975532 -2.56098   -0.739815  -0.325171  -0.297946  -0.0119126
H -0.584096  -2.4348    -4.32055   -0.127094  -0.421991   0.491442 
H -1.04407   -4.15211   -4.64068    0.602036   0.49366    0.950731 
H  0.634673  -3.58231   -4.73093    0.607088  -0.195736  -1.1611   
H -0.493979  -5.63598   -2.0497    -0.0862963 -0.117077  -0.0138419
H  0.668032  -5.7323    -3.38       0.117659   0.464397   0.524866 
H  1.16012   -5.17196   -1.71698    0.304465  -0.0970648 -0.0888007
H  2.16103   -2.12615   -3.22401   -0.483106   0.217607   0.105211 
H  2.74284   -0.223755  -1.83966   -0.324829  -0.0979208  0.268532 
H  2.34028    0.0961682  1.41039    0.057382  -0.276947   0.142929 
H  0.414996   1.94127   -0.0248663  0.0701248  0.0465975 -0.408855 
H  1.5164     1.34917    3.43565   -0.0570861  0.272973  -0.0490539
H  2.31872    3.11495    4.96048    0.0087975  0.0933608 -0.318331 
H  2.25123    5.90818    1.67556    0.0669811  0.42817    0.0742782
H  1.48189    4.1771     0.203278   0.0853407 -0.219826   0.333215 
H -0.270524  -1.36726    1.03642    0.336503  -0.129827  -0.381095 
H -0.886709  -3.20777   -0.404386  -0.160383  -0.307677  -0.136031 
36
Energy=-232.669996991 Properties=species:S:1:pos:R:3:forces:R:3
C  1.56267   -3.92286    -4.201    -0.434894  -0.231343  -0.423733 
N  2.494     -3.07031    -3.52619   0.571684  -0.511253  -0.908045 
C  3.72322   -2.78754    -4.21992   0.543773   0.178794   0.589186 
C  2.07752   -2.27076    -2.48706  -0.461917   0.656648   0.387966 
C  0.968044  -1.42008    -2.62541   0.267823  -0.226453  -0.616038 
C  0.53336   -0.674359   -1.56963  -0.0724154  0.596672   0.77013  
C  1.19932   -0.721067   -0.325584  0.368985   0.235552  -1.69116  
C  0.810187   0.153015    0.734462 -0.606467   1.98677    2.32294  
C  1.03081    1.46864     0.960138 -0.633779  -0.715155  -2.23908  
C  0.539074   2.37162     1.98753  -0.365452  -0.359608   2.05749  
C -0.617061   3.17735     2.04687   0.397046  -1.03831   -1.04096  
C -1.03876    3.7464      3.22589   0.1156     0.321476   0.305718 
C -0.262736   3.60473     4.37219   0.48812   -0.511596  -0.232904 
N -0.701828   4.23272     5.58071   0.091843   0.873902   0.389037 
O  0.0274489  5.09386     6.04238   0.0720826 -0.408021  -0.0604241
O -1.78516    3.95038     6.03893  -0.0876114 -0.265132  -0.191617 
C  0.946201   2.88054     4.33461  -1.13544    0.851037   0.200205 
C  1.30226    2.28128     3.1646    0.555441  -0.380184  -0.418807 
C  2.32464   -1.51984    -0.196847 -0.163696  -0.0438531  0.396753 
C  2.74519   -2.27431    -1.2655    0.232302  -0.362701  -0.0567881
H  1.81837   -4.98854    -4.07535   0.286788   0.209138  -0.209322 
H  1.38005   -3.73349    -5.29844   0.449997   0.084542   0.8613   
H  0.625601  -3.80454    -3.69321  -0.721693   0.0502473  0.14176  
H  4.06373   -1.76426    -4.01216  -0.117571  -0.128022   0.0937431
H  4.54928   -3.46186    -3.90416  -0.379559   0.110307  -0.381017 
H  3.53533   -2.84161    -5.28581   0.214132  -0.245127  -0.240909 
H  0.527116  -1.25569    -3.61157  -0.0129827 -0.383222   0.361083 
H -0.317826  -0.00383696 -1.71606   0.324172  -0.174427   0.242402 
H  0.30508   -0.375483    1.53153  -0.298782  -0.0567402  0.324942 
H  1.52521    2.05916     0.206816  0.37419   -0.119345  -0.59426  
H -1.23412    3.266       1.15445   0.147394   0.028403   0.194583 
H -1.95036    4.34199     3.25588   0.251714  -0.23223    0.0288916
H  1.55338    2.75083     5.20251   0.0989007  0.133659   0.423737 
H  2.23017    1.70151     3.15385  -0.40048    0.122298  -0.0975605
H  2.84072   -1.59004     0.767365 -0.161643   0.160525  -0.472516 
H  3.61115   -2.89228    -1.11775   0.202394  -0.207249  -0.216727 
36
Energy=-232.961421846 Properties=species:S:1:pos:R:3:forces:R:3
C  0.682175 -3.22746     4.75453   -0.29563     -0.908623    0.119563  
N  1.42419  -2.0521      4.41209   -0.464869     0.806555    1.51266   
C  2.44171  -1.61592     5.33241    0.277736     0.408465   -0.259953  
C  1.40943  -1.57779     3.12083    0.121938    -0.0610108  -0.729785  
C  1.73105  -2.4123      2.03737    0.149183    -0.252617    0.501372  
C  1.65871  -1.94333     0.758871   0.114811     0.471364   -0.999768  
C  1.28402  -0.607655    0.496354   0.623363     0.316435    0.179149  
C  1.34843   0.0256966  -0.786849  -0.861503    -0.324635   -1.53189   
C  0.844604  1.21641    -1.18542   -0.103283    -1.26694     0.944397  
C  0.756077  1.65893    -2.54935    0.748815     0.509899   -1.38526   
C  0.227691  0.960298   -3.65483   -0.200451    -0.209797    1.19695   
C  0.21252   1.51139    -4.91491    0.0853658    0.175484   -0.318159  
C  0.813017  2.74806    -5.13017    0.113808     0.199185    0.705371  
N  0.817675  3.289      -6.45493    0.561325    -0.144615   -0.803837  
O  1.90377   3.38033    -7.00139   -0.131518     0.189773    0.329875  
O -0.232476  3.55217    -6.99457   -0.218183    -0.0293361   0.26213   
C  1.43061   3.43975    -4.06831   -0.656217    -0.539365   -1.08494   
C  1.37452   2.89131    -2.82297    0.00278944   0.127077    0.940533  
C  1.01421   0.235213    1.563     -0.332906     0.0825914   0.577008  
C  1.08036  -0.253429    2.84556   -0.196386     0.346001    0.23216   
H -0.323194 -3.25552     4.30145    0.242952     0.454201    0.23238   
H  0.577299 -3.45771     5.85434    0.24003      0.730465   -1.08518   
H  1.20884  -4.04511     4.30284    0.240565    -1.26192    -0.0436213 
H  3.43728  -1.90294     4.96817    0.127724    -0.00143084 -0.0430045 
H  2.46121  -0.510989    5.45708   -0.202087    -0.606779    0.0734409 
H  2.2953   -2.13167     6.27416   -0.0861628    0.284469    0.209871  
H  2.16225  -3.39968     2.21936   -0.482468     0.223807   -0.00935254
H  1.93877  -2.61016    -0.0611625 -0.108411     0.362262    0.153625  
H  1.71259  -0.612376   -1.58058    0.127084    -0.131455   -0.190505  
H  0.468019  1.9053     -0.4477    -0.0304848    0.217834   -0.0134507 
H -0.262421  0.00439751 -3.47851    0.208362     0.169275   -0.0594802 
H -0.226149  0.966571   -5.75001    0.0824419    0.218974    0.243133  
H  1.88948   4.39311    -4.20718    0.192503     0.294002   -0.285722  
H  1.83595   3.44883    -2.00228   -0.208276    -0.2795     -0.211678  
H  0.696753  1.26802     1.37997    0.31785     -0.549806    0.252962  
H  0.847024  0.428602    3.6418     0.000189095 -0.0202827   0.389008  
36
Energy=-232.696560804 Properties=species:S:1:pos:R:3:forces:R:3
C  3.2624   -5.23496  -1.25622    0.301083   -0.310688  -0.598334 
N  3.07078  -4.45413  -0.0717576  0.686637   -1.04588    0.282679 
C  3.75629  -4.89509   1.11488   -0.319705   -0.632093   0.282179 
C  2.61412  -3.15925  -0.157142   0.127407    0.693607  -0.299669 
C  3.23271  -2.22595  -1.00569    0.33381    -0.344523   0.0234702
C  2.73527  -0.961485 -1.12138   -0.323743    0.949582  -0.0710668
C  1.6068   -0.55504  -0.376602   0.263748    0.30991    0.693757 
C  1.145     0.799245 -0.305177  -0.805911    1.41348   -1.01991  
C  0.23615   1.37978   0.511805  -0.779402   -0.736461   2.19785  
C -0.393094  2.69732   0.599459   1.12434     0.613545  -2.15111  
C -1.05893   3.44934   1.58966    0.816047   -1.43321    0.346712 
C -1.38575   4.77072   1.39242   -0.13226     0.0627914 -0.184732 
C -1.13991   5.3612    0.156624   0.0061198  -0.469855  -0.101169 
N -1.5556    6.71876  -0.0200303  0.626744    0.75039   -0.297526 
O -1.04081   7.57479   0.679074  -0.233453   -0.455528   0.148369 
O -2.34282   6.95681  -0.907113  -0.235348   -0.144008  -0.208776 
C -0.555919  4.61827  -0.889509  -0.550476    0.823459   0.774487 
C -0.191414  3.33007  -0.639518   0.0394297   0.22269   -0.561127 
C  1.02211  -1.45528   0.500134  -0.248495   -0.548768   0.175817 
C  1.52693  -2.72947   0.598706  -0.315447   -0.241127   0.271816 
H  2.48885  -6.01367  -1.36602    0.226903   -0.0628291  0.335961 
H  4.27092  -5.72009  -1.40163   -0.782629    0.52597    0.510063 
H  3.10183  -4.57118  -2.083      0.0343919   0.302943  -0.723694 
H  3.10418  -5.54158   1.71737    0.00805933 -0.125069   0.0575405
H  4.65387  -5.50239   0.865205  -0.382775    0.597851   0.080118 
H  4.00026  -4.03863   1.73237    0.311598    0.0859074  0.0510943
H  4.18747  -2.4685   -1.47853   -0.50003    -0.106389  -0.0679243
H  3.25354  -0.251283 -1.77143   -0.270232   -0.105453   0.28829  
H  1.47112   1.40472  -1.13993    0.45511     0.101386  -0.0651392
H -0.129964  0.836407  1.36699    0.170725   -0.788922   0.305596 
H -1.22778   2.99167   2.56283   -0.0472995   0.0874678 -0.186359 
H -1.87447   5.34172   2.18093    0.201233   -0.162309  -0.240167 
H -0.349711  5.05178  -1.84255   -0.0992552   0.373985  -0.304378 
H  0.283223  2.77086  -1.45148   -0.3289      0.376559   0.381948 
H  0.130069 -1.16797   1.06818    0.551806   -0.212264  -0.237856 
H  1.03359  -3.40025   1.27714    0.0701657  -0.366152   0.111193 
36
Energy=-233.470527865 Properties=species:S:1:pos:R:3:forces:R:3
C -4.24903   0.241982  -1.61343  -0.543868   0.490672   0.250773 
N -3.09178  -0.172499  -2.34866  -0.524737  -0.368951   0.139746 
C -3.15454  -0.196623  -3.78668   0.526937  -0.340196  -0.136209 
C -1.87646  -0.198109  -1.70457   0.697195   0.106297   0.300019 
C -1.39025   0.93238   -1.02683  -0.304621   0.258835  -0.349735 
C -0.209711  0.875358  -0.346543  0.579333   0.125728   0.177279 
C  0.559928 -0.308119  -0.327363 -0.0516519  0.896554   0.175685 
C  1.81655  -0.375405   0.33964   0.898983  -0.0386141  0.348875 
C  2.57954   0.622076   0.842992 -0.614743  -0.462918  -0.117376 
C  3.82264   0.408363   1.52269   0.535741  -0.0546722  0.466664 
C  4.54748  -0.801407   1.5435   -0.345498   0.0849207 -0.626402 
C  5.77643  -0.894409   2.15405  -0.183279  -0.205351   0.0480125
C  6.28208   0.200251   2.84856   0.0104752  0.254974  -0.0350925
N  7.55115   0.0592431  3.49491  -0.452482   0.346243   0.712866 
O  7.83954   0.898986   4.3305    0.103185   0.159707  -0.160801 
O  8.22751  -0.915141   3.25741   0.165147  -0.253194  -0.31986  
C  5.54805   1.4013     2.92648   0.634544  -0.919216  -0.174416 
C  4.36254   1.47631    2.26032  -0.664077   0.620525  -0.224006 
C  0.110935 -1.41167   -1.03556  -0.0749266 -0.403363   0.114496 
C -1.08565  -1.3438    -1.70765   0.014018  -0.352535  -0.186017 
H -4.03925   1.0102    -0.850109  0.175995  -0.472866  -0.0383313
H -4.87964  -0.563063  -1.13612   0.899043   0.341305  -0.429644 
H -4.85872   0.739413  -2.342    -0.883865   0.30983   -0.194466 
H -2.39134   0.464259  -4.21907   0.0616468 -0.0166513  0.0733095
H -2.96343  -1.20958   -4.20403  -0.35884    0.429343   0.194016 
H -4.11622   0.197752  -4.09326  -0.132928  -0.30367   -0.227045 
H -1.89026   1.89651   -1.14687  -0.0710885 -0.432125   0.260235 
H  0.153553  1.77901    0.15046  -0.0729089 -0.436671  -0.148887 
H  2.24017  -1.36745    0.418034 -0.13197   -0.1604    -0.0690467
H  2.21817   1.63622    0.803479  0.0680988  0.143404   0.0280397
H  4.16041  -1.64801    0.979154  0.182259   0.155739   0.240017 
H  6.33284  -1.8307     2.13412  -0.0848893  0.343944   0.012288 
H  5.91914   2.25665    3.44552   0.313027   0.139729   0.307805 
H  3.81333   2.42151    2.30775   0.120661  -0.36369   -0.101924 
H  0.680349 -2.34772   -1.01244  -0.211368   0.458758  -0.0940392
H -1.40478  -2.22679   -2.22928  -0.278546  -0.0814261 -0.216829 
36
Energy=-232.992487358 Properties=species:S:1:pos:R:3:forces:R:3
C  1.67505    3.10073   -4.73389   0.386822   0.583697   -0.151959 
N  1.5339     1.68277   -4.58763  -0.189603   0.319367   -0.106679 
C  1.92862    0.807872  -5.66089   0.371641   0.0803713  -0.109821 
C  1.37034    1.16818   -3.32234   0.0700438 -0.299645    0.881163 
C  2.27412    1.47524   -2.2915    0.314331   0.0243175  -0.440007 
C  2.06867    1.00243   -1.02898  -0.0175102 -0.328473    0.597884 
C  0.961423   0.177368  -0.734701  0.674796   0.614485    0.0364959
C  0.740989  -0.363036   0.564284  0.266949  -0.648883    1.68914  
C  1.51005   -0.260064   1.67263   0.232531  -0.217091   -1.81011  
C  1.28443   -0.918058   2.93413  -1.14684   -0.435249    1.45482  
C  1.34455   -2.28955    3.25781   0.58028    0.706349   -1.05239  
C  1.06915   -2.74294    4.5268   -0.156923  -0.0435166   0.40144  
C  0.631336  -1.84558    5.49602   0.14534    0.648449   -0.401511 
N  0.316214  -2.34183    6.80064  -0.804558  -0.47167     0.434906 
O -0.857183  -2.30114    7.12933   0.269464   0.301073   -0.0899325
O  1.18802   -2.84044    7.47491   0.266878   0.0993308  -0.192147 
C  0.473119  -0.478894   5.18857   0.220701  -1.32538     0.490276 
C  0.811672  -0.056144   3.93897   0.253647   0.651243   -0.575225 
C  0.0936755 -0.170682  -1.75785  -0.321506   0.00893519  0.047171 
C  0.306495   0.321661  -3.02293  -0.24264   -0.121186   -0.253117 
H  2.3539     3.55696   -3.99373  -0.376515  -0.154453    0.101708 
H  0.733247   3.72117   -4.77458   0.534848  -0.933694    0.226005 
H  2.17785    3.21606   -5.67401   0.163203   0.533469   -0.704615 
H  2.62694    1.33059   -6.3282   -0.0244159 -0.0651367   0.107231 
H  2.46181   -0.0983392 -5.29857  -0.580856   0.483502   -0.0736056
H  1.05759    0.559888  -6.25601  -0.181409  -0.497114   -0.248668 
H  3.21137    1.987     -2.5231   -0.490556   0.113833    0.0612927
H  2.80308    1.23897   -0.254224 -0.361444  -0.139277   -0.23887  
H -0.14356   -0.976449   0.669456 -0.136765  -0.0982907  -0.0809678
H  2.40473    0.339304   1.64212   0.147648   0.20729     0.021623 
H  1.71036   -2.98496    2.5044   -0.201174   0.137818    0.13724  
H  1.14914   -3.80329    4.7632    0.0248642  0.335148   -0.0268754
H  0.147489   0.229321   5.91735  -0.217725   0.0771923   0.389971 
H  0.707923   1.01075    3.7193    0.0886818 -0.40223    -0.0394661
H -0.785929  -0.788814  -1.54531   0.459352   0.199278   -0.115691 
H -0.399289   0.0412019 -3.78242  -0.0215772  0.0561408  -0.366711 
36
Energy=-233.613233198 Properties=species:S:1:pos:R:3:forces:R:3
C  3.39704    4.58131   2.66247  -0.327133   0.746227   0.0171021 
N  3.34502    3.21129   3.07467   0.612472   0.525173   0.881412  
C  3.46954    2.93644   4.48249   0.205398   0.477517   0.250909  
C  2.79966    2.257     2.24735  -0.603016  -0.289321  -0.29775   
C  1.52482    2.42889   1.68257  -0.110301   0.308157   0.384218  
C  1.0201     1.50034   0.820728 -0.351177  -0.4106    -0.371459  
C  1.75303    0.338164  0.495951 -0.652907   0.363596  -0.121515  
C  1.2481    -0.671517 -0.372002 -0.602138  -0.631443  -0.429193  
C  0.0984443 -0.674387 -1.08528   0.626132   0.146085   0.271507  
C -0.29824   -1.74406  -1.95211  -0.181526  -0.422795  -0.557738  
C  0.291023  -3.02478  -1.99548   0.0141668  0.29329    0.671873  
C -0.208039  -4.02038  -2.80262   0.213961  -0.0118126 -0.014081  
C -1.26124   -3.73913  -3.66747  -0.262367   0.185308   0.0299508 
N -1.73998   -4.78859  -4.51455   0.202063   0.491149  -0.668852  
O -2.2492    -4.45167  -5.56988  -0.247196   0.0552187  0.125612  
O -1.54358   -5.93952  -4.19819   0.0423416 -0.239176   0.347143  
C -1.82138   -2.44644  -3.71854   0.408393  -1.07169    0.103745  
C -1.3412    -1.50185  -2.86298  -0.16902    0.881141   0.287059  
C  2.9898     0.137774  1.08858   0.39777   -0.0421345  0.00726872
C  3.49106    1.08672   1.94669   0.372419  -0.174265   0.135491  
H  4.43548    4.94391   2.57881  -0.116037  -0.154272   0.396395  
H  2.81131    5.33271   3.26738   0.419448  -0.868091  -0.229625  
H  3.01647    4.6074    1.66025  -0.345583   0.220351  -0.614182  
H  4.13944    3.67153   4.94841  -0.0807826 -0.0697254 -0.205867  
H  2.49517    3.02219   5.01167   0.321932  -0.284048  -0.204902  
H  3.92832    1.96496   4.62422  -0.236915  -0.265429   0.140562  
H  0.880577   3.24082   2.02853   0.42344   -0.0473433 -0.302083  
H  0.0151617  1.65085   0.416983  0.417725  -0.161364   0.127592  
H  1.83686   -1.57634  -0.438467  0.262814   0.109318   0.0543563 
H -0.536111   0.196091 -1.06979  -0.126391   0.033705  -0.0882146 
H  1.09868   -3.24816  -1.30062  -0.18294   -0.037156  -0.286501  
H  0.244371  -5.01131  -2.80003  -0.230816   0.261181  -0.0227107 
H -2.6351    -2.20938  -4.36692  -0.236122  -0.142959  -0.369822  
H -1.80014   -0.509048 -2.89456   0.208996  -0.318297   0.114886  
H  3.58584   -0.744826  0.830282 -0.312316   0.373184   0.199775  
H  4.46018    0.900237  2.37053   0.225212   0.171318   0.237639  
36
Energy=-233.134821642 Properties=species:S:1:pos:R:3:forces:R:3
C -0.641334  -5.11272    2.48196   -0.362011   0.26801   -0.072896  
N -0.0218143 -4.55409    1.2977    -0.0498369 -2.66178    0.140177  
C  1.28685   -5.06733    1.07386    0.958493  -0.244473   0.38537   
C -0.430684  -3.3352     0.827978  -0.0263939  0.869953  -0.827948  
C -0.407489  -2.18743    1.60182    0.215598   1.20239    0.415772  
C -0.803183  -0.945584   1.1153    -0.0901612 -0.406415  -0.953639  
C -1.17839   -0.79123   -0.240276   0.365336   0.430068   0.478981  
C -1.50572    0.517326  -0.831683  -0.429958  -0.363291   0.0629913 
C -1.58172    1.6857    -0.149515  -0.163391  -0.518514  -0.827468  
C -1.96269    2.97224   -0.673775   0.215443   0.520657   0.357991  
C -2.72987    3.16088   -1.80944   -0.0999195  0.417696  -0.946642  
C -2.96729    4.42245   -2.335      0.314033   0.350995   1.63387   
C -2.55484    5.54172   -1.60145    0.272687  -0.2691     0.329461  
N -2.85443    6.86646   -2.03466   -0.0978248 -0.293805  -1.14595   
O -3.31483    7.05575   -3.15445    0.0626052 -0.533178   0.409612  
O -2.59504    7.75862   -1.27408    0.1652     0.938841   0.815219  
C -1.8661     5.39441   -0.365541  -0.716786   0.0112578 -1.15822   
C -1.58192    4.13807    0.0516697 -0.174645  -1.33982    0.179563  
C -1.16344   -1.973     -1.00829   -0.674643   1.6254    -0.36211   
C -0.853815  -3.1867    -0.514045   0.25617   -0.568711   1.41633   
H -1.61658   -5.54064    2.25454   -0.168473  -0.120004  -0.236914  
H -0.799107  -4.2619     3.08783   -0.466732   0.648643   1.48711   
H -0.0832145 -5.87529    3.03082    0.282556   0.335431  -0.435091  
H  1.38628   -6.18386    1.14594   -0.48286    0.958298  -0.00769312
H  1.62643   -4.77223    0.106613   0.305335   0.186564  -0.792446  
H  1.98791   -4.61652    1.81887   -0.0359085 -0.339496  -0.234816  
H  0.0549323 -2.14698    2.58796   -0.376549  -0.473922  -0.0542282 
H -0.781815  -0.0973087  1.77145    0.0789575  0.127697   0.106533  
H -1.7772     0.52447   -1.90049    0.249038  -0.154839   0.593858  
H -1.30369    1.7131     0.870147   0.271221  -0.0674361  0.832361  
H -3.17631    2.35735   -2.35927    0.113241  -0.514055   0.0147714 
H -3.59045    4.55131   -3.17602   -0.319126   0.167914  -0.786179  
H -1.6112     6.24093    0.235665   0.0424881  0.344038  -0.0249773 
H -1.14037    3.95864    1.01569    0.33533    0.168395   0.118671  
H -1.50729   -1.9044    -2.02047   -0.0455664  0.0671799 -0.458601  
H -1.03832   -4.04054   -1.10869    0.277054  -0.770588  -0.452835  
36
Energy=-232.984490041 Properties=species:S:1:pos:R:3:forces:R:3
C -2.42554    3.05967   -4.81924  -0.131949  -0.460972   -0.0909353
N -2.9134     1.79908   -4.29724  -0.218365   1.02225    -1.64309  
C -4.29137    1.5669    -4.56875  -0.868261   0.234933   -0.939413 
C -2.28067    1.24091   -3.21946   0.26288   -1.01961     1.01891  
C -2.10509    1.91356   -2.02219  -0.1075     0.365495    1.11484  
C -1.48084    1.3363    -0.921035 -0.135609  -0.941129   -0.599201 
C -1.06258   -0.0149384 -0.958683 -0.609878   1.33388     0.83463  
C -0.507453  -0.588143   0.287152  0.461304  -0.667681   -0.556759 
C -0.815869  -0.320304   1.57919   0.248917  -0.721467   -1.28125  
C -0.292101  -0.990644   2.74522   0.414043   0.714868    0.646105 
C  0.506053  -2.12056    2.73358   0.191956  -0.736984    0.225511 
C  0.942114  -2.72464    3.90366  -0.429577   1.53869     0.710341 
C  0.701913  -2.07639    5.12146  -0.595986   0.273863   -0.445513 
N  1.20577   -2.60063    6.34775  -0.416841  -1.17122     0.358883 
O  1.01044   -3.77251    6.64818   0.0436099  0.515128   -0.741487 
O  1.77922   -1.8276     7.06559   0.492501   0.847644    0.573699 
C -0.0132884 -0.847651   5.16866   0.885653  -1.25992    -0.0281598
C -0.493671  -0.352955   4.00344  -0.197797   0.121477   -1.38492  
C -1.28199   -0.680115  -2.18181   1.30055   -0.571059    1.74428  
C -1.81659   -0.0948153 -3.27032  -0.389809   1.55903    -0.366614 
H -2.48642    3.06077   -5.90655  -0.132309  -0.12876    -0.158077 
H -1.40246    3.04861   -4.55648   1.25571    0.51282     0.200562 
H -2.89879    3.98316   -4.47653  -0.244697  -0.105709    0.352895 
H -4.50127    0.869506  -5.42392   0.377308   0.464554    0.469548 
H -4.77805    1.17641   -3.70352  -0.467987  -0.435197    0.653482 
H -4.77684    2.54609   -4.80384   0.197268  -0.675379    0.0644312
H -2.56759    2.8776    -1.81086   0.299523   0.00970246 -0.596052 
H -1.35654    1.91718   -0.027905  0.0400518  0.063378    0.187974 
H  0.283579  -1.33022    0.087933 -0.436829   0.205151    0.16013  
H -1.5872     0.368513   1.79906  -0.59042    0.721689    0.0600158
H  0.827217  -2.60604    1.83445  -0.203556   0.0174543  -0.460488 
H  1.58584   -3.55956    3.87585   0.327399  -0.796593    0.0190507
H -0.139054  -0.309908   6.08409   0.0305719 -0.0232748   0.356933 
H -0.96708    0.611745   3.96186  -0.293173   0.0937319   0.232006 
H -0.91563   -1.68308   -2.26716   0.0527045 -0.492919    0.0292602
H -1.78253   -0.608819  -4.19299  -0.411406  -0.407873   -0.721526 
36
Energy=-232.429685338 Properties=species:S:1:pos:R:3:forces:R:3
C -6.49181    0.288268  2.30835  -0.134007  -0.362101  -0.337084 
N -5.97655   -0.266958  1.07277  -1.71973    0.689521   0.273019 
C -6.79341   -1.28655   0.506839 -1.17574    0.0549824 -0.894054 
C -4.62572   -0.226544  0.855702  1.36912   -0.207982  -0.779108 
C -3.70771   -0.764259  1.74163   0.7216    -0.475707   0.462799 
C -2.33641   -0.741126  1.50828   0.38682    0.381529  -1.31853  
C -1.82262   -0.225758  0.294769 -0.489493  -1.92317   -0.443968 
C -0.460549  -0.530681 -0.305038  0.903627   1.9523     0.918578 
C  0.349958   0.549195 -0.419842 -1.06599   -1.07301   -0.509673 
C  1.71353    0.689341 -0.888859  1.55721   -0.84853    0.439624 
C  2.15468    0.727926 -2.1995    0.18998   -0.32937   -0.410485 
C  3.4977     0.61251  -2.5268    0.357017   0.764957   1.66459  
C  4.44194    0.622157 -1.49274  -0.392979  -0.279276   1.12299  
N  5.84258    0.579064 -1.75646   0.45624    0.215908   0.769479 
O  6.64386    0.470312 -0.83567  -0.806161  -0.0699985 -0.217498 
O  6.1761     0.718323 -2.90149   0.3532    -0.0178942 -1.2194   
C  4.03678    0.702132 -0.131495  0.378456   0.0142686 -1.42415  
C  2.70855    0.720134  0.130642 -1.3883     0.321971  -0.247252 
C -2.78522    0.287241 -0.597913  1.77835    0.216103   0.185861 
C -4.10508    0.332996 -0.335084 -0.994834  -0.0750769  1.4672   
H -7.56871    0.428157  2.22661  -0.0476377 -0.0443323 -0.114708 
H -6.04668    1.24572   2.33977   0.460901   1.19494    0.60293  
H -6.31409   -0.247372  3.24417   0.254688  -0.307459  -0.0508644
H -6.77275   -1.3615   -0.61373   0.22899    0.348919   0.877488 
H -6.52692   -2.24102   0.901716  0.175757  -1.14854    0.249205 
H -7.85018   -1.08868   0.813175  0.699276  -0.13177   -0.41978  
H -3.99773   -1.36662   2.60244  -0.309252   0.5565    -0.0353555
H -1.67502   -1.15614   2.24373   0.207528  -0.173663   0.084827 
H -0.0414625 -1.51998  -0.553524 -0.823287   0.513494   0.333577 
H -0.018136   1.50682  -0.164464 -0.71598    0.826899   0.487873 
H  1.49859    0.835801 -3.03926  -0.569032  -0.166462  -0.0242685
H  3.82052    0.687934 -3.52797   0.297502  -0.181575  -0.794141 
H  4.75133    0.782405  0.659688  0.356073  -0.0689086  0.0644527
H  2.34091    0.865298  1.13077   0.0604828 -0.253457   0.28726  
H -2.42536    0.746915 -1.49605   0.168748   0.0100861 -0.457792 
H -4.73267    0.891    -0.976529 -0.729137   0.0759082 -0.593636 
36
Energy=-232.37009435 Properties=species:S:1:pos:R:3:forces:R:3
C -6.49597   1.25695   -2.12977    0.102743  -0.259375    0.155729 
N -5.99602   0.343419  -1.12242   -2.26169    0.317004   -1.25936  
C -6.89476   0.195421  -0.0285662 -0.404588   0.616384    1.02953  
C -4.64535   0.153007  -1.00859    1.17439   -0.606607    0.677674 
C -3.7561    1.19432   -0.804567   0.660208   0.753082    0.49753  
C -2.38596   0.995847  -0.667537  -0.361253  -1.16357     0.0596921
C -1.84728  -0.312523  -0.653511  -0.276156   2.06079     0.633393 
C -0.392525 -0.394883  -0.362735   0.913646  -0.955355   -0.108157 
C  0.353766  0.173776   0.614973  -1.79882   -1.41734     0.174755 
C  1.71472  -0.0633831  1.10038    1.40397    0.101651   -2.29556  
C  2.24746  -0.873235   2.08741   -0.310956   0.132052    0.404869 
C  3.61009  -0.92186    2.34241    0.255354   0.850857   -1.65558  
C  4.4789   -0.257375   1.468     -0.729042   0.382143   -0.0809951
N  5.89323  -0.347745   1.62278    0.523767   0.337458    1.12382  
O  6.40405  -0.226898   2.73011   -0.806402  -0.224392   -0.380764 
O  6.53439  -0.501725   0.619322   0.456249  -0.136263   -0.988333 
C  3.97865   0.49107    0.36658    0.742031  -0.83955     1.13868  
C  2.63524   0.57774    0.221747  -0.876012  -0.383067    0.255861 
C -2.78241  -1.35149   -0.834402   2.4605    -0.0024552  -0.0845853
C -4.09743  -1.15109   -1.04366   -0.938412   1.42721    -0.31178  
H -7.3027    0.789931  -2.69282   -0.200111  -0.192772    0.0454291
H -5.67354   1.36913   -2.78312    0.726582   0.572345   -1.04233  
H -6.86304   2.23379   -1.80524    0.17837    0.0324096   0.395885 
H -7.985     0.300125  -0.277818   1.16713   -0.0410315  -0.212214 
H -6.75367  -0.763136   0.417777   0.0383302 -0.811078    0.44105  
H -6.65116   0.958851   0.750915  -0.365905  -0.206358   -0.117119 
H -4.07664   2.21419   -0.592269  -0.335372  -0.238321   -0.520774 
H -1.7466    1.84641   -0.532195   0.174003   0.12496     0.0627115
H  0.116085 -1.06056   -1.07987   -0.0153723  0.0523891   0.501743 
H -0.112237  0.796625   1.33098   -1.01424    0.701345    0.557975 
H  1.65252  -1.49954    2.72071   -0.565818  -0.00379345  0.0935767
H  4.00296  -1.57749    3.06908    0.303564  -0.348017    0.706748 
H  4.63561   0.941436  -0.346564   0.368911   0.0899198  -0.0600447
H  2.19804   1.05614   -0.636433   0.110992   0.334051   -0.0848598
H -2.39989  -2.35008   -0.897251   0.183574  -0.455097    0.115191 
H -4.69517  -1.9687    -1.34516   -0.684167  -0.601606    0.130605 
36
Energy=-232.161412943 Properties=species:S:1:pos:R:3:forces:R:3
C  3.06889  -3.57831   1.1867     0.194409  -0.174309  -0.410477  
N  2.10599  -3.58156   0.103258   1.40392   -1.07933    0.434754  
C  2.5676   -4.28022  -1.0483    -0.771062   0.4942    -1.65567   
C  1.21137  -2.5478    0.0361639 -1.17275    0.969879  -0.616078  
C  1.60186  -1.22036  -0.0102607  0.101101   0.949066  -0.25681   
C  0.691266 -0.172418 -0.100303  -1.44164   -0.306244  -0.214858  
C -0.693586 -0.432878 -0.228928   0.643775  -0.612069  -1.48225   
C -1.77984   0.502101 -0.677822  -0.352581   1.61955    1.82596   
C -2.34748   1.23796   0.308352   0.101267  -1.06349   -0.291957  
C -3.42223   2.21863   0.366207  -0.155133   1.37739   -1.95581   
C -4.70341   2.11354   0.87752   -0.17154   -0.309415  -0.0552893 
C -5.68323   3.05694   0.605332   1.43619    1.41547   -0.347345  
C -5.31612   4.22784  -0.0693431  0.878379  -0.832052  -0.356712  
N -6.26082   5.26984  -0.302751  -0.992564   0.396215  -1.23614   
O -6.99526   5.23907  -1.28325    0.663589  -0.522659   0.632578  
O -6.2524    6.1798    0.480589   0.11445    0.589834   0.749011  
C -3.9787    4.43115  -0.509224  -1.65077    0.0520696  0.63428   
C -3.0868    3.43506  -0.295748   0.372295  -1.09541    0.624703  
C -1.05541  -1.79496  -0.207479  -0.797418   1.47864    0.179336  
C -0.178122 -2.80316  -0.0427934  1.68477   -0.188138   0.609619  
H  3.72307  -4.44423   1.09626   -0.0302243 -0.0283417 -0.113484  
H  2.45933  -3.72572   2.03673   -0.312832   0.0490517  1.46965   
H  3.71557  -2.70839   1.32564   -0.152658   0.252666  -0.275817  
H  3.47043  -3.85999  -1.56794   -0.518381   0.039703   0.404799  
H  2.78803  -5.28811  -0.777149   0.238816  -0.808771   0.185963  
H  1.73471  -4.31599  -1.79313    0.599303   0.0818459  0.375444  
H  2.64077  -0.912112 -0.126764  -0.096872  -0.418397   0.450779  
H  1.05612   0.836204 -0.111417   0.016938   0.267962  -0.0979068 
H -2.13626   0.658507 -1.70962    0.540475  -0.586435   0.594818  
H -2.00797   1.12641   1.30337    0.754195  -0.640385   0.974969  
H -5.0252    1.30282   1.49919    0.204298  -0.557713   0.00915303
H -6.64182   2.98412   1.03897   -0.814628  -0.184723   0.158844  
H -3.67337   5.35096  -0.960583  -0.0977018  0.301302  -0.172298  
H -2.04449   3.56258  -0.52772    0.092201   0.0664178 -0.374011  
H -2.10127  -2.02498  -0.234022  -0.426307  -0.074481  -0.189941  
H -0.548952 -3.77586   0.138911  -0.0853169 -0.918887  -0.211813  
36
Energy=-232.691462677 Properties=species:S:1:pos:R:3:forces:R:3
C  3.60991   2.24934    2.15149    0.141997  -0.5576    -0.561133
N  2.85805   1.09781    2.61096    0.607757   1.91201    0.17824 
C  3.6423    0.110225   3.2714     0.336304  -1.47504   -0.500183
C  1.68208   0.815941   1.96974   -1.37701   -0.855892  -0.211135
C  1.60975   0.57443    0.608429  -0.217611  -0.521028  -1.00361 
C  0.416507  0.2668    -0.0373299 -0.901922  -0.0596693  0.832252
C -0.780268  0.109404   0.701015   0.464395  -0.564911   0.116117
C -2.07599  -0.36245    0.172964  -0.244844   0.684293  -0.91939 
C -2.45662  -0.0852657 -1.09768    0.164661   0.0332766  1.3028  
C -3.71917  -0.334398  -1.75193   -0.6364    -1.10374   -0.651354
C -4.95631   0.0991862 -1.30993   -0.502761  -0.251131   0.365404
C -6.13913  -0.352745  -1.87637    0.968151  -0.445516  -1.5074  
C -6.06971  -1.1413    -3.03151    0.732919  -0.121809   0.388762
N -7.25123  -1.55845   -3.71156   -0.871378  -0.796811   0.640131
O -8.16102  -2.10312   -3.09727    0.704154   0.572925   0.147691
O -7.27519  -1.38528   -4.89948    0.142581   0.213403  -1.07325 
C -4.81553  -1.51257   -3.59072   -1.42462    0.572754   0.453657
C -3.69463  -1.11812   -2.94171    0.859469   0.954992   0.816821
C -0.666894  0.333468   2.08795   -1.30473   -0.224269  -1.02613 
C  0.474019  0.7064     2.69825    1.44776    0.556453  -0.513542
H  4.07485   2.05493    1.1861     0.177537   0.0469389 -0.454978
H  4.37838   2.28176    2.87554    1.0271     0.786681   0.639445
H  3.11649   3.22128    2.07322   -0.482224  -0.458694   0.289692
H  4.75656   0.218984   3.18024   -1.04075    0.100787  -0.229542
H  3.39906   0.112649   4.31004   -0.0413208 -0.113371   1.07796 
H  3.36705  -0.897304   2.87279    0.313206   0.477699   0.216814
H  2.49236   0.464266  -0.0214827  0.016692   0.500911   0.370313
H  0.422843  0.110696  -1.09853   -0.018215  -0.142869  -0.215467
H -2.79444  -0.886938   0.824762   0.639749   0.448912  -0.165   
H -1.77888   0.394649  -1.75199    0.872211   0.406966  -0.443944
H -5.08424   0.793638  -0.504536   0.386436   0.11681    0.419392
H -7.07168   0.0215049 -1.55616   -0.766546   0.113171   0.374166
H -4.75287  -2.05304   -4.51103   -0.188926  -0.209641  -0.226333
H -2.71923  -1.29389   -3.35909    0.132442  -0.379671  -0.067718
H -1.56704   0.289584   2.66696   -0.359508  -0.153919   0.24153 
H  0.432115  1.0244     3.70513    0.243244  -0.0634004  0.898936
36
Energy=-232.526942959 Properties=species:S:1:pos:R:3:forces:R:3
C -5.8901   -0.0924148 -3.31447    0.774411   0.157627  -0.0764235
N -5.69203  -0.536186  -1.94977   -1.78943   -1.3304    -1.22319  
C -6.88926  -0.479128  -1.18102    0.14435   -0.599992   1.78228  
C -4.44885  -0.451709  -1.38328    1.05686   -0.165366   0.923308 
C -3.75256   0.740263  -1.27786    0.558164   0.862409   0.446682 
C -2.49836   0.827164  -0.682132   0.385491  -1.09771    0.471021 
C -1.90881  -0.309254  -0.0794834 -0.644965   0.191075   0.457478 
C -0.675392 -0.342795   0.735318   1.17316    0.801443  -0.389608 
C  0.39288   0.413159   0.383803  -0.198934  -0.206348  -0.757696 
C  1.76912   0.559119   0.846432  -0.380135  -0.620477   2.54134  
C  2.97862   0.374115   0.200856   0.221394  -0.264953  -0.313842 
C  4.17833   0.303146   0.89354   -0.919175   1.11512    1.2345   
C  4.17799   0.590432   2.2641    -1.03032   -0.093023   0.645374 
N  5.38308   0.607033   3.02613   -0.232675   0.358545   0.80654  
O  5.34381   0.705222   4.247     -0.45252   -0.153231  -0.660218 
O  6.40971   0.584759   2.40383    1.11785   -0.195162  -0.661274 
C  2.96991   0.904094   2.94652    1.23519   -0.206007  -0.685548 
C  1.81755   0.868223   2.23658   -0.4659     0.0440225 -0.820886 
C -2.65614  -1.50019   -0.178593   1.52263    0.349378   0.506973 
C -3.83439  -1.59668   -0.823297  -0.860923   0.952353  -1.06518  
H -5.1491   -0.516732  -3.99036    0.165647  -0.235462   0.105993 
H -5.70131   0.944497  -3.24359   -0.0784157  1.70915   -0.885896 
H -6.86852  -0.27332   -3.76639    0.0990224 -0.169708   0.606625 
H -7.07388   0.462138  -0.596509   0.363516  -0.389808  -0.385576 
H -7.72684  -0.632647  -1.82355   -0.543344  -0.0891202 -0.382572 
H -6.87236  -1.32978   -0.455852  -0.114748   0.595135  -0.164648 
H -4.19391   1.70748   -1.51795   -0.0734189 -0.418887  -0.4327   
H -2.00079   1.77688   -0.649972   0.114101   0.211395   0.118411 
H -0.565958 -1.0233     1.59615   -0.351011   0.192524  -0.729672 
H  0.308422  1.09233   -0.422024  -0.694065   0.406716  -1.24359  
H  3.06914   0.262646  -0.860592  -0.401684  -0.225665  -0.392116 
H  5.0953    0.205612   0.381773   0.720065  -0.313699  -0.338736 
H  2.96937   1.19452    3.97543    0.23322   -0.0159455  0.308462 
H  0.885026  1.17759    2.67382   -0.122676  -0.178841   0.301281 
H -2.20831  -2.39365    0.206917   0.140398  -0.330303   0.281085 
H -4.23918  -2.55616   -1.00284   -0.671127  -0.646786   0.0720282
36
Energy=-232.927376318 Properties=species:S:1:pos:R:3:forces:R:3
C -0.69743     -5.18071  -2.39545    0.126706   0.500389   -0.314872  
N -0.0999789   -4.59992  -1.21051    0.394141  -2.16035    -0.866792  
C  0.0940469   -5.57105  -0.187765  -0.244955   0.246821    1.81116   
C -0.258085    -3.26448  -0.955316   0.0918606  1.13352     0.583675  
C -1.50085     -2.66445  -0.844657  -0.989752   0.661594    0.471765  
C -1.659       -1.31111  -0.563731   1.0329     0.00989418  0.196545  
C -0.533274    -0.496032 -0.298071  -1.02976   -0.11648     0.100792  
C -0.69782      0.914917  0.0940896  0.452214  -0.0356475  -0.271336  
C -1.85799      1.54913   0.390753   1.33941   -0.280358    0.378313  
C -2.00883      2.91642   0.833262  -0.627566   0.489156   -0.812431  
C -1.00492      3.73098   1.32574    0.342707   0.513779    0.499339  
C -1.25065      5.03172   1.74028   -1.35024   -0.125215   -1.16873   
C -2.51488      5.58361   1.49919   -0.858288  -0.7802     -0.00108308
N -2.81196      6.93742   1.83392   -0.971837   0.151338    0.0201511 
O -3.94468      7.26254   2.17001    0.463824  -0.709588   -0.214224  
O -1.91508      7.72563   1.70717    1.07809    0.764626    0.0719665 
C -3.54358      4.81727   0.884344   1.0204     0.697446    0.748731  
C -3.27324      3.52476   0.585048   0.690887  -1.11196    -0.169032  
C  0.715204    -1.14369  -0.390181  -0.456199   1.93848     0.0776527 
C  0.867876    -2.4356   -0.737863  -0.985432  -1.18027    -0.556265  
H -0.0839436   -4.99908  -3.27669    0.28666    0.0454658  -0.119874  
H -1.58876     -4.62478  -2.50648   -1.46802    0.248789   -0.804548  
H -0.913977    -6.25172  -2.37795    0.160306   0.285383    0.491494  
H -0.606906    -6.44875  -0.19247    0.296501   0.921206   -0.197542  
H  1.08927     -5.94913  -0.255218   0.909552  -0.617204    0.0737254 
H  0.000943088 -5.06915   0.806815   0.0165208 -0.417474   -0.495452  
H -2.43219     -3.23022  -0.823783   0.356373  -0.178139   -0.465437  
H -2.64893     -0.901394 -0.511433  -0.160006   0.0450522   0.0256879 
H  0.229186     1.5121    0.0826944 -0.436338  -0.389002    0.0693968 
H -2.75824      0.996395  0.433126  -0.743017  -0.465417   -0.205447  
H  0.0129119    3.41422   1.43044    0.184166  -0.498973    0.0693383 
H -0.465545     5.65286   2.072      0.540623   0.473752    0.490682  
H -4.48738      5.25115   0.631401  -0.209946   0.288899    0.0735455 
H -3.97853      2.91998   0.0434919 -0.342152  -0.0395639   0.0758487 
H  1.59114     -0.540542 -0.262188   0.366733   0.255009    0.173541  
H  1.83833     -2.79282  -0.955361   0.722932  -0.564756    0.159719  
36
Energy=-232.570493834 Properties=species:S:1:pos:R:3:forces:R:3
C  1.65384   -2.73725      4.2554   -0.367557  -0.338543  -0.685209 
N  0.323812  -2.19036      4.0748    1.06474    1.03564    0.856156 
C -0.665606  -2.70615      4.95928  -0.277053   0.755521   1.48605  
C -0.0083057 -1.66864      2.85372  -0.838036   0.948854  -0.991965 
C  0.0368028 -2.40913      1.6848   -0.10044   -0.476322  -0.961553 
C -0.322044  -1.88272      0.44804  -0.550387   1.02729    0.268832 
C -0.831438  -0.566412     0.347818 -2.19054   -1.28787   -0.309485 
C -1.7247    -0.130959    -0.823022  2.12769    0.566543   0.34221  
C -1.6243     1.17109     -1.18473  -0.164458  -1.31105   -0.742179 
C -2.05501    1.75757     -2.43281  -1.07502    0.939585   0.392146 
C -2.38776    1.06796     -3.58503   0.0292095 -0.147123  -0.781801 
C -2.77619    1.72033     -4.74593  -0.337816   1.26262    1.07386  
C -2.99343    3.10282     -4.69623   0.305891   0.671166   0.89586  
N -3.46376    3.83402     -5.82643  -0.718851   0.497884   0.38683  
O -3.98692    4.93177     -5.67484   0.495352  -0.477391   0.371871 
O -3.37715    3.29196     -6.89432   0.208718  -0.575607  -1.14483  
C -2.778      3.83553     -3.49612  -0.192945  -0.799714  -1.07507  
C -2.31099    3.15925     -2.42012   0.369721  -0.958934   0.716695 
C -0.891907   0.150556     1.55982  -0.0311056  0.610001  -1.77986  
C -0.471431  -0.336226     2.74281   1.0315    -1.23412    0.350467 
H  2.14602   -2.9392       3.30519  -0.0607095  0.149382  -0.172099 
H  1.42882   -3.66735      4.70276   0.642267  -1.39053    0.737679 
H  2.36777   -2.18076      4.86769  -0.460696   0.397426   0.115267 
H -1.59431   -2.08457      5.0727    0.989351  -0.244819  -0.352712 
H -0.963869  -3.68429      4.65558  -0.506417  -1.05084   -0.27345  
H -0.199186  -2.80501      5.97043  -0.465923   0.205738  -0.533816 
H  0.212871  -3.48466      1.67119   0.435856   0.300866   0.340598 
H -0.245399  -2.50184     -0.424529 -0.122206  -0.129673  -0.220321 
H -2.27782   -0.811695    -1.49142   0.598849   0.0847213  0.85157  
H -1.07868    1.84089     -0.57528   0.403838   0.484098   0.58382  
H -2.3572     8.11888e-05 -3.66236   0.272461  -0.34552    0.279736 
H -3.06839    1.17733     -5.60152  -0.0367085 -0.368315  -0.783382 
H -3.00951    4.87711     -3.42896  -0.0836739  0.285562  -0.219303 
H -2.20937    3.63878     -1.46293   0.187667   0.311312   0.0565336
H -1.20837    1.1727       1.50964  -0.354681   0.330805   0.0526438
H -0.386643   0.323934     3.56359  -0.227882   0.271362   0.868194 
36
Energy=-232.931922535 Properties=species:S:1:pos:R:3:forces:R:3
C -6.64586   -0.636478  1.62775   0.20333    -0.186329    0.251128 
N -5.44018   -1.24198   2.15655  -2.03093    -0.152087    0.520389 
C -5.53203   -1.50381   3.55311   1.64277    -0.36243     0.875179 
C -4.25095   -0.99521   1.52541   1.54545    -0.00945107 -0.180934 
C -3.77215    0.284518  1.30228   0.722228    0.957495    0.0327933
C -2.55283    0.532229  0.679889  0.483408   -1.07096    -0.180872 
C -1.70248   -0.537835  0.313741 -0.185723    0.198549    0.281716 
C -0.341338  -0.385683 -0.231516  0.128233    0.72328    -0.525881 
C  0.0862348  0.752928 -0.828993  0.159176   -0.868089    1.83642  
C  1.41405    1.12181  -1.30105   0.524295   -1.00437    -1.64319  
C  2.61068    1.2438   -0.61761   0.145708    0.271368    0.305569 
C  3.794      1.57599  -1.2607   -0.832033   -0.501257   -1.50774  
C  3.80386    1.6271   -2.66008  -0.642522   -0.00164171  0.128009 
N  5.0079     1.86598  -3.38507   0.667934    0.738677    0.665868 
O  5.96423    2.39564  -2.83134  -0.671383   -0.38154     0.190885 
O  5.0093     1.56365  -4.5471    0.011713   -0.367632   -1.08433  
C  2.61874    1.38961  -3.41015   1.24474     0.247841    0.741251 
C  1.47411    1.16047  -2.72418  -0.620684   -0.138162    0.972071 
C -2.20628   -1.82682   0.580857  1.34514     0.58887    -0.925783 
C -3.42024   -2.06389   1.11314  -1.36458     0.886508    0.335386 
H -7.50749   -1.2571    1.86937   0.00456976 -0.156089    0.162685 
H -6.49915   -0.686233  0.582834 -0.21821     0.315721   -1.33367  
H -6.89728    0.382922  1.93087   0.312753    0.171893    0.196167 
H -5.50435   -0.614795  4.23912   0.066075   -0.2919     -0.596685 
H -6.43491   -2.03737   3.7483   -0.722985   -0.359563    0.163204 
H -4.6858    -2.1768    3.83727  -0.464684    0.510954   -0.0465158
H -4.23993    1.17404   1.72401  -0.422459   -0.398793   -0.283966 
H -2.24694    1.54736   0.517125  0.103059    0.201783    0.0367039
H  0.339112  -1.25347  -0.226513 -0.584446    0.421381    0.131187 
H -0.535577   1.60798  -0.826916 -0.890315    0.598217   -0.179504 
H  2.702      1.10413   0.440427 -0.419052   -0.0130033   0.402451 
H  4.70488    1.62178  -0.731132  0.711544    0.25951     0.405114 
H  2.63191    1.35564  -4.47864   0.210701    0.0803895  -0.285376 
H  0.56561    0.890598 -3.23241  -0.146753    0.19748    -0.259792 
H -1.61828   -2.66052   0.254304  0.30886    -0.336066   -0.0361439
H -3.79032   -3.0537    1.1157   -0.324925   -0.770556    0.436204 
36
Energy=-233.257204093 Properties=species:S:1:pos:R:3:forces:R:3
C -6.50149    1.31703   -1.44841    0.570527    1.37381    1.05733  
N -6.00923    0.0952901 -0.873004  -2.45679    -0.632936  -0.531227 
C -7.05577   -0.501892  -0.100098  -0.411939   -1.63912    0.373646 
C -4.7022    -0.0617958 -0.56391    2.14186    -1.00547    0.343026 
C -3.9655     0.944785   0.0794256  0.317959   -0.802013  -0.25304  
C -2.60724    0.816191   0.271104  -0.159561   -0.482532   0.261433 
C -1.87858   -0.352468  -0.0485994 -1.66378     0.630767  -0.21046  
C -0.482404  -0.465095   0.190517   0.00152336 -0.201306  -0.0558627
C  0.400329   0.514681   0.41284    0.523298    0.345846   0.0555617
C  1.83646    0.289606   0.584849  -0.649171   -0.487072  -0.0853034
C  2.39702   -0.995347   0.810709   0.108609    1.11009    0.0541543
C  3.75343   -1.09601    0.960526   0.222064   -0.987538  -0.323055 
C  4.58789   -0.0058132  0.804495   0.355877    0.124624   0.0843119
N  6.00816   -0.208967   0.824335  -0.113799   -0.393689  -0.168586 
O  6.43643   -1.34898    0.843662  -0.218495    0.0331962  0.126763 
O  6.71279    0.769929   0.763177   0.345816    0.552847   0.0620854
C  4.07969    1.26382    0.580513  -1.19031    -0.551831   0.0137117
C  2.68978    1.38143    0.469099   0.943476    0.619142   0.105488 
C -2.65536   -1.40004   -0.591582   0.0118624   0.0152625  0.287073 
C -4.00571   -1.29216   -0.842686  -0.490959    1.42725   -0.0548547
H -6.39253    1.35756   -2.50361    0.228093   -0.190212  -1.03428  
H -5.86442    2.0843    -0.999294  -0.233785    0.699073  -0.411176 
H -7.54858    1.58945   -1.2223     0.501065   -0.549487   0.109717 
H -7.77988   -1.04751   -0.739451   0.222554    0.2895     0.0825226
H -6.69943   -1.2451     0.634064   0.197681    0.283544  -0.32058  
H -7.60866    0.252105   0.456523  -0.0729092   0.126094   0.175274 
H -4.49528    1.75573    0.537534  -0.012762    0.461459  -0.157793 
H -2.14974    1.58432    0.84939    0.500197    0.422762   0.152365 
H -0.124741  -1.46203    0.139729   0.304431   -0.803691  -0.069943 
H  0.0394144  1.54337    0.403705   0.34829    -0.199076   0.0447638
H  1.81621   -1.88258    0.892129  -0.439196   -0.238919   0.0660103
H  4.23477   -2.06395    1.08918   -0.185264    0.149471   0.11052  
H  4.77845    2.05962    0.493423   0.0968673   0.611312  -0.136514 
H  2.25579    2.35871    0.274587   0.121799   -0.161792   0.0622053
H -2.21033   -2.36214   -0.781839   0.310772   -0.0469706 -0.125716 
H -4.51781   -2.09378   -1.36109   -0.0759025   0.0975961  0.310422 
36
Energy=-232.524527307 Properties=species:S:1:pos:R:3:forces:R:3
C -0.940577  -0.169892 -5.6241   -0.625167    -1.69419    0.593991   
N -1.52032    0.835192 -4.7727    0.26002      0.601839  -1.72463    
C -1.48756    2.09321  -5.45515  -0.0561341    1.12532   -0.235895   
C -1.3987     0.737356 -3.42951  -0.473723     0.405828   2.62654    
C -0.201831   0.329535 -2.8204   -0.862145     0.232782   0.115806   
C -0.136054   0.114018 -1.46121  -0.427775     0.670481   0.135361   
C -1.20139    0.387062 -0.572717  0.870826     0.68237   -2.51595    
C -0.891191   0.337073  0.83588  -1.29037     -1.11319    1.08071    
C -1.26885   -0.729578  1.54879  -1.68418     -1.24307    0.7175     
C -1.43228   -0.894358  3.02082   1.63352      0.195706  -0.650196   
C -1.65137   -2.09413   3.74807  -0.0349226    1.27263   -0.64143    
C -1.53284   -2.05947   5.11086   0.0628532   -0.770217   0.562907   
C -1.11759   -0.923371  5.77872   0.0206411    0.390585   0.180781   
N -0.861974  -0.985936  7.18931  -0.241473    -0.661212   0.314995   
O -1.5678    -1.70733   7.87109  -0.0460617    0.0624936 -0.297551   
O  0.0800583 -0.367265  7.62326   0.247039     0.500544  -0.0381637  
C -0.891106   0.266     5.10455  -0.305061    -0.65559   -0.98259    
C -1.05238    0.249283  3.71465   0.0816814    0.673059   1.40571    
C -2.36282    0.904708 -1.18814   0.399759    -0.0830456  0.638211   
C -2.48347    1.08842  -2.54823   1.11656     -0.977811  -1.01757    
H -0.580294   0.212312 -6.54663   0.259604     0.469001  -0.683452   
H -1.81295   -0.799583 -5.82092   0.232991    -0.607902  -0.506796   
H -0.149959  -0.82631  -5.21695  -0.318644     0.472255   0.254148   
H -0.512957   2.25241  -5.96072  -0.178619     0.0499299  0.300654   
H -2.24685    2.19647  -6.24959  -0.000858168 -0.343004   0.28501    
H -1.63997    2.91902  -4.76316  -0.0501781    0.025454   0.129374   
H  0.694437   0.315799 -3.4075    0.204903    -0.425045  -0.19059    
H  0.832964  -0.101735 -1.07625   0.426213    -0.3665     0.469928   
H -0.491246   1.17169   1.35341   0.450132     0.753862  -0.174787   
H -1.73584   -1.56134   1.02094   0.224953     0.0592098 -0.197461   
H -1.92505   -3.01498   3.29169  -0.0827642   -0.316812  -0.501453   
H -1.6455    -2.9625    5.70836  -0.139829     0.127818  -0.200192   
H -0.59607    1.10598   5.68466   0.223933     0.610531   0.00786543 
H -0.86511    1.15869   3.1497   -0.0932233   -0.203037   0.427948   
H -3.19503    1.23067  -0.587261 -0.08165     -0.104812   0.312172   
H -3.43882    1.38514  -2.96397   0.277151     0.183737  -0.000900267
36
Energy=-232.562600488 Properties=species:S:1:pos:R:3:forces:R:3
C -0.91345   -2.76992    5.02007  -0.808344  -1.17147   -0.63041   
N -1.54188   -1.52553    4.6694    0.137341   0.0294351  2.8596    
C -2.73077   -1.35027    5.44735  -0.913831   0.376594   0.597246  
C -1.40903   -1.00687    3.42768   0.227902   1.69468   -1.9774    
C -1.53421   -1.79838    2.27543  -0.010946   0.848138   0.364555  
C -1.2703    -1.27904    1.02692  -0.505375   0.569725   0.380468  
C -0.972258   0.0829887  0.792473  0.0366684 -1.74715    1.57982   
C -0.61396    0.308881  -0.601756 -0.832527   1.89748   -0.608942  
C -1.50336    0.798497  -1.4723   -1.65592   -0.228127  -0.834085  
C -1.38148    1.13809   -2.91528   1.04511    0.464379   0.880625  
C -2.07219    2.17997   -3.58887   0.494561  -1.24982    0.371817  
C -1.6693     2.51648   -4.85255  -0.252234   0.875727  -0.280175  
C -0.561333   1.93969   -5.44325   0.554911  -0.0643794 -0.056733  
N -0.0809171  2.46918   -6.68789  -0.0517249 -0.747563  -0.451929  
O  0.96293    2.04125   -7.1469   -0.0490522  0.0771335  0.387476  
O -0.790875   3.25921   -7.2626   -0.217946   0.563419  -0.175433  
C  0.140747   0.922067  -4.81721  -0.848347   0.0925018  0.893855  
C -0.292199   0.542628  -3.5418    0.725205  -0.249672  -1.12339   
C -0.961302   0.890803   1.95133  -0.0269511  0.0218765 -0.981504  
C -1.17243    0.399524   3.22105   0.0944499 -1.76484    0.179589  
H  0.140922  -2.77022    4.89656   0.965912   0.278609  -0.250778  
H -1.35059   -3.48099    4.31328   0.323977  -0.899799   0.141645  
H -1.11852   -3.15279    6.03648  -0.0734914  0.699579  -0.435372  
H -3.11076   -2.3197     5.83027   0.0991712  0.364954  -0.371468  
H -2.59687   -0.71741    6.34171   0.225127  -0.0133708 -0.194165  
H -3.52193   -0.895908   4.85435  -0.0874221  0.08347   -0.104574  
H -1.96563   -2.77488    2.3676    0.276479  -0.430066  -0.0183688 
H -1.48174   -1.92404    0.206544  0.231161  -0.282358  -0.658672  
H  0.400248   0.241127  -0.903709  0.849093  -0.148944   0.0856849 
H -2.55406    0.810148  -1.18175   0.132339   0.375418   0.396336  
H -2.90176    2.69886   -3.17209  -0.356278   0.0881972  0.471032  
H -2.13662    3.33879   -5.3916   -0.0563959 -0.211053   0.151919  
H  0.968573   0.508699  -5.33968   0.513428  -0.377635   0.00149349
H  0.245464  -0.23923   -3.01183  -0.110853   0.151397  -0.234374  
H -0.835883   1.95715    1.86737   0.222436   0.165335  -0.243358  
H -1.04158    1.05338    4.07484  -0.29764   -0.131795  -0.112027  
36
Energy=-232.725832014 Properties=species:S:1:pos:R:3:forces:R:3
C -4.82454   2.21381   -3.77137  -0.651206    0.00893548 -1.11338  
N -4.58865   0.846058  -3.39091  -0.530458    0.545359   -1.8543   
C -5.7549    0.0440338 -3.60518  -0.525647   -1.11512    -0.461269 
C -3.71445   0.593314  -2.3907    1.92161    -1.51828     1.50782  
C -3.69866   1.35126   -1.20956   0.368577   -0.590099   -0.459645 
C -2.72009   1.16104   -0.258575 -0.435751   -0.765272   -0.282144 
C -1.74483   0.140065  -0.332044 -2.50312     0.846608   -0.0422806
C -0.995566  0.0100447  0.912937  1.39643    -0.87104    -1.74401  
C  0.331218 -0.0859652  0.774986  0.110954   -0.91534     0.837804 
C  1.19476  -0.40997    1.9149   -0.0128824   0.133846   -0.21391  
C  0.780904 -1.01198    3.13253   0.592831    0.821334   -0.767938 
C  1.71661  -1.20993    4.11115  -0.252371   -0.856786    0.57555  
C  3.05441  -0.92924    3.90938   0.548653   -0.0597205  -0.185094 
N  4.01364  -1.33139    4.89854   0.104354    0.883972    0.317268 
O  5.13075  -0.847694   4.85957  -0.103463   -0.144438   -0.344039 
O  3.63361  -2.06868    5.7763   -0.162474   -0.518787    0.284722 
C  3.49817  -0.344127   2.73416  -1.1954     -0.0497726  -0.375874 
C  2.53936  -0.0988676  1.7449    1.20241     0.0756301   0.385506 
C -1.84385  -0.687194  -1.47286   0.465408    0.0710655   0.712177 
C -2.77735  -0.498668  -2.46844  -0.616049    1.64182    -0.0100062
H -4.94812   2.89903   -2.97002  -0.0949065   0.606207    0.885614 
H -5.77513   2.12066   -4.30427   0.180797    0.975268   -0.102849 
H -4.10045   2.66651   -4.47314   0.145303   -0.58187     0.311013 
H -6.39429   0.459231  -4.41115   0.439717   -0.31224     0.440399 
H -5.53768  -0.993572  -3.91261   0.277859    0.282815    0.199076 
H -6.35801  -0.0139263 -2.70134  -0.298228   -0.0501001   0.285794 
H -4.53381   1.988     -0.996817  0.00308545  0.516323   -0.0615648
H -2.84191   1.71358    0.643424  0.271838    0.370848    0.540628 
H -1.40985  -0.104902   1.88224  -0.752408    0.280712    0.272773 
H  0.748837 -0.0284232 -0.230411  0.177451    0.114922    0.504877 
H -0.223607 -1.29753    3.33394  -0.519253   -0.0503768  -0.134366 
H  1.45845  -1.7094     5.04338  -0.0810164   0.184987   -0.160792 
H  4.53706  -0.134837   2.65648   0.493076    0.187786   -0.353656 
H  2.85311   0.341725   0.802193 -0.0268673  -0.0609206   0.223254 
H -1.20577  -1.54883   -1.57443   0.301629   -0.0748389   0.145146 
H -2.72768  -1.10096   -3.36754  -0.240497   -0.0134422   0.237698 
36
Energy=-232.992885017 Properties=species:S:1:pos:R:3:forces:R:3
C -4.83938   -2.17489   -3.61946    1.36968    0.677967  -0.994681  
N -4.32071   -2.79254   -2.42752   -1.49882   -0.755145  -0.503484  
C -5.31679   -3.68174   -1.91125   -0.0451376 -0.862775   1.42555   
C -3.46359   -2.11388   -1.63172    1.78995    0.417225   1.85261   
C -3.64096   -0.752409  -1.3406     0.587676  -0.613564   0.254651  
C -2.69027   -0.0492823 -0.633522   0.105805  -0.433492   0.430939  
C -1.54422   -0.643966  -0.0574759 -1.70585   -0.64318   -1.20959   
C -0.613067   0.0977185  0.719031   0.912833   0.780441   0.251512  
C -0.327293   1.40089    0.625849  -0.434136   0.751711  -0.8096    
C  0.713287   2.21801    1.28376   -0.202667  -0.763451   1.34484   
C  0.436341   3.03761    2.40976    0.583481  -0.37903   -1.15541   
C  1.48813    3.60997    3.07202   -0.14365    0.264718   0.972736  
C  2.79958    3.33636    2.73376    0.161657   0.0664551 -0.01629   
N  3.85021    3.84925    3.56561   -0.0331701 -0.105561   0.457253  
O  3.58264    4.20451    4.69946   -0.226497   0.0160182 -0.321145  
O  4.96893    3.84868    3.11068    0.46958    0.0439871 -0.289963  
C  3.11087    2.53941    1.64364   -1.20696    0.128295  -0.11329   
C  2.03909    1.98518    0.934949   0.832704   0.0829387 -0.069648  
C -1.43801   -2.03751   -0.263353  -0.125345   0.208472   0.278655  
C -2.34199   -2.76631   -1.00483   -0.877512   0.886594  -0.999462  
H -5.84013   -2.452     -3.84005   -0.833476  -0.283255   0.00173334
H -4.17959   -2.60697   -4.37726   -0.222465   0.278577  -0.718111  
H -4.77937   -1.0761    -3.72327    0.165461  -0.391161   0.456397  
H -4.96941   -4.19089   -0.988809   0.050033   0.228925  -0.475862  
H -6.25682   -3.17739   -1.62786    0.124812   0.166562  -0.0781334 
H -5.57686   -4.45093   -2.63564    0.1517    -0.0679639 -0.140487  
H -4.58653   -0.299109  -1.561     -0.0880349  0.286238  -0.389444  
H -2.95249    0.951012  -0.379761   0.162838   0.679278   0.107754  
H -0.0547774 -0.491875   1.401      0.55881   -0.449429   0.627029  
H -0.860409   1.9919    -0.119153  -0.19595   -0.0843359  0.0632694 
H -0.547675   3.24913    2.75344   -0.576595  -0.0981581 -0.0722206 
H  1.3303     4.20816    3.9678    -0.0813177 -0.0283277 -0.232024  
H  4.14056    2.39017    1.42778    0.438523  -0.312726  -0.347771  
H  2.2446     1.33938    0.0852734 -0.0254005  0.0954807  0.186181  
H -0.650658  -2.59716    0.212836   0.31429    0.107317   0.0532261 
H -2.14181   -3.81013   -1.21447   -0.256843   0.104352   0.172278  
36
Energy=-232.61896612 Properties=species:S:1:pos:R:3:forces:R:3
C  1.59226  -3.4616    -3.56914   -1.72625    1.21793   -0.473387  
N  2.00181  -2.77164   -2.37532    1.78278   -1.74559   -0.884391  
C  2.93499  -3.6128    -1.68902    0.657555   0.130309   1.6392    
C  1.16119  -1.93261   -1.72885   -0.912032   1.88116    1.62019   
C -0.196364 -2.2379    -1.54541    0.682686   0.455156   0.264836  
C -1.06217  -1.31655   -0.998004   0.75533   -0.0861776  0.297368  
C -0.651228 -0.0657258 -0.482757   0.0233158 -1.62658   -1.60175   
C -1.83651   0.689722  -0.0675275  1.42082    1.20942    1.65911   
C -1.95947   1.02374    1.22163   -0.61788   -0.66483    2.11586   
C -3.06106   1.74467    1.92077    0.803413   0.470398  -1.04784   
C -3.1256    2.15897    3.27743   -0.129188  -0.589798  -1.29162   
C -4.12692   3.01423    3.64935    0.0523575  0.49958    0.803586  
C -5.00697   3.55162    2.72961   -0.34448    0.0831785 -0.211432  
N -5.93822   4.55908    3.15003    0.100239   0.0692019  0.680674  
O -6.29434   4.56638    4.31474    0.129706  -0.215681  -0.109356  
O -6.278     5.38873    2.34089   -0.180707   0.119346  -0.527277  
C -4.97452   3.1747     1.39646    0.946698  -0.735692   0.310228  
C -3.97977   2.2667     1.01684   -1.41298    0.828312  -0.116744  
C  0.737033  0.180002  -0.57204   -0.830005   0.318796   0.52743   
C  1.62677  -0.695129  -1.1557    -0.721619  -1.27508   -0.993404  
H  2.3961   -3.96241   -4.04871    0.828968  -0.256345  -0.166044  
H  1.26341  -2.63479   -4.20516   -0.210213  -0.280892  -0.527703  
H  0.75468  -4.18042   -3.51001    0.16265    0.100618   0.406385  
H  3.2665   -3.15766   -0.733124  -0.149314  -0.0304457 -0.475618  
H  2.52306  -4.59903   -1.41335   -0.177605   0.102137  -0.129282  
H  3.82154  -3.79807   -2.29212    0.0664577  0.125653  -0.142094  
H -0.523826 -3.24406   -1.71449   -0.217001  -0.149872  -0.436062  
H -2.04972  -1.66805   -0.81113   -0.726324   0.123653  -0.060404  
H -2.5163    1.11187   -0.76328   -0.108206  -0.207299  -0.883603  
H -1.29901   0.541607   1.94265    0.310782   0.244274  -0.22552   
H -2.44968   1.8222     4.02634    0.492533  -0.313779   0.144528  
H -4.19103   3.39667    4.66659    0.0265717 -0.239098  -0.126398  
H -5.69597   3.61068    0.749487  -0.215882   0.0938324 -0.600655  
H -3.91128   1.96223   -0.0242477 -0.283531   0.23986    0.365154  
H  1.16086   1.06329   -0.124764  -0.161644   0.336079  -0.00638637
H  2.65951  -0.396359  -1.28902   -0.117988  -0.231743   0.202433  
36
Energy=-232.779538121 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63051    1.44978    0.423634  -0.930469     0.594756  -0.918948  
N -6.05427    0.398797  -0.373409  -1.18879      0.752103  -0.204006  
C -7.00221   -0.654648  -0.575764  -0.229946    -1.13567   -0.896136  
C -4.72519    0.168875  -0.277486   2.70646     -0.905     -0.717778  
C -4.06019    0.163585   0.958457   0.036244    -0.0750297 -0.944846  
C -2.6884     0.054119   1.02455    0.203322    -0.495927  -0.584552  
C -1.86574   -0.171628  -0.102924  -2.76424     -0.110796   0.402249  
C -0.479817  -0.47985    0.103262   1.77479      1.17044   -0.398134  
C  0.435129   0.478998   0.2824    -0.349423     0.626919  -0.00266465
C  1.90587    0.395508   0.316202   0.206693    -1.33351    0.753141  
C  2.60108    0.0176923  1.4953    -0.170978     0.560236  -1.19178   
C  3.95127   -0.189957   1.41593    0.480834    -0.57031    0.726483  
C  4.6288    -0.134463   0.212985   0.170231     0.13564   -0.202308  
N  6.0131    -0.509798   0.172046   0.128454    -0.303945   0.476384  
O  6.58402   -0.743944   1.22212   -0.215848     0.182027  -0.0815333 
O  6.53018   -0.630964  -0.912591   0.171123     0.103294  -0.479627  
C  3.98551    0.227743  -0.959787  -0.956653     0.131245   0.823743  
C  2.61224    0.483839  -0.878317   0.533115     0.15132   -0.523811  
C -2.56194   -0.277051  -1.3276     0.447412    -0.224449   0.369717  
C -3.92663   -0.125283  -1.44041   -0.741459     0.884575   1.31135   
H -6.57903    1.30686    1.47429    0.104144    -0.280556   1.16547   
H -7.67684    1.3881     0.111113  -0.114124     0.654558   0.347402  
H -6.29047    2.48203    0.222218   0.309274    -0.633853  -0.275071  
H -7.51671   -0.563369  -1.55441    0.118677     0.13002    0.270777  
H -6.55309   -1.66292   -0.576979   0.156004     0.427686   0.0678059 
H -7.7647    -0.649337   0.200515  -0.0489845   -0.119196   0.114026  
H -4.64404    0.112671   1.85551   -0.0789904    0.409492   0.290479  
H -2.28093   -0.0350976  2.00422    0.547671     0.156975   0.480024  
H -0.14434   -1.47824   -0.0194647  0.0950028   -0.845733  -0.0841527 
H  0.0914735  1.5116     0.347057  -0.115844    -0.0767272 -0.00106433
H  2.13179   -0.0911108  2.4435    -0.506317     0.0139428  0.291109  
H  4.52051   -0.525601   2.28107   -0.156521     0.180582  -0.071021  
H  4.57336    0.272222  -1.84386   -0.000250388  0.0703151 -0.635776  
H  2.07001    0.752304  -1.78118    0.107523    -0.059925   0.156728  
H -2.03522   -0.539964  -2.22945    0.327695     0.0607044 -0.0689774 
H -4.38235   -0.109223  -2.42309   -0.0558279   -0.226208   0.235298  
36
Energy=-232.792754322 Properties=species:S:1:pos:R:3:forces:R:3
C -4.61476    1.12444  -4.39892   -0.298146     1.43802    -0.106616   
N -4.95392    0.803564 -3.03888   -1.77213     -0.926445   -1.75889    
C -6.16279    1.46908  -2.65787   -0.676194     0.551203    0.637445   
C -3.97737    0.503853 -2.15284    1.153       -1.13201     2.20702    
C -2.7968     1.25789  -2.06624   -0.636578    -0.56004     0.358211   
C -1.76166    0.862098 -1.24772   -0.627462    -0.0413199   0.661084   
C -1.83923   -0.238866 -0.3641    -1.10086      0.929332   -1.94053    
C -0.583559  -0.550305  0.286036  -0.491584    -0.116256    1.38047    
C -0.120932   0.103294  1.3572     0.669455     0.108061   -1.22538    
C  1.11697   -0.327407  2.02266    0.163342     0.350293    0.0701886  
C  2.31212   -0.806948  1.42435   -1.19747      0.102854    0.71253    
C  3.34024   -1.19044   2.24188    0.962458     0.201532   -0.365634   
C  3.27914   -1.03473   3.61345    0.0929555    0.00419175  0.0752866  
N  4.45296   -1.31353   4.39018    0.375884     0.2651      0.0873365  
O  5.54721   -1.04722   3.92636   -0.411579    -0.141549   -0.28509    
O  4.28615   -1.75105   5.50339   -0.181475    -0.213388    0.49356    
C  2.13188   -0.567647  4.23477   -0.318524    -0.0563064  -1.08654    
C  1.0602    -0.213978  3.40742    0.507369    -0.0813243   1.06365    
C -3.07644   -0.920521 -0.380627   0.697782     0.0666896   0.332557   
C -4.11691   -0.584747 -1.21897    0.42568      1.06029    -1.27798    
H -3.67626    0.750882 -4.72545    0.838961    -0.481446    0.0584757  
H -4.57276    2.21729  -4.38491    0.249233     0.42131    -0.857274   
H -5.35935    0.83665  -5.16345    0.000100099 -0.176474    0.696687   
H -5.94832    2.42178  -2.1314    -0.00981115  -0.164654   -0.0190953  
H -6.81001    1.74657  -3.50783    0.502296    -0.414409    0.147452   
H -6.76257    0.851307 -1.99254   -0.00759288  -0.0936243   0.165782   
H -2.76334    2.21621  -2.54443    0.230424     0.0691993  -0.487856   
H -0.946517   1.5433   -1.17527    0.761737     0.0765563  -0.000263402
H -0.0844041 -1.43534  -0.0171963  0.287008    -0.761194   -0.290598   
H -0.597796   1.04489   1.63021    0.137367    -0.459965    0.402332   
H  2.44345   -0.90536   0.373535  -0.238545     0.0464482  -0.542117   
H  4.29254   -1.52087   1.83065   -0.253476    -0.0224172  -0.0401755  
H  2.14737   -0.494993  5.29478   -0.299502     0.180586    0.541801   
H  0.150362   0.174232  3.85769    0.206914    -0.0969925  -0.0492678  
H -3.26701   -1.71465   0.321463   0.248126    -0.244089    0.112458   
H -4.99614   -1.21645  -1.25777    0.0108348    0.312241    0.128967   
36
Energy=-232.868168246 Properties=species:S:1:pos:R:3:forces:R:3
C -4.50826   -3.36357     3.08848    0.977261   1.84919    0.575916 
N -3.65384   -3.69713     1.98145   -1.43601   -2.09832    0.73269  
C -3.21881   -5.05067     2.14869    0.107523  -1.30648   -0.850035 
C -2.89066   -2.76554     1.36645    1.3499     1.11104   -1.77521  
C -2.17467   -1.79813     2.08846   -0.123371  -0.219229  -0.811505 
C -1.50643   -0.781784    1.44143    0.209425  -0.280827  -0.437453 
C -1.38994   -0.692215    0.0352584 -0.725163  -1.34264    1.48002  
C -0.60974    0.316864   -0.594629   0.0302822  0.749796  -0.412295 
C -0.526408   1.6026     -0.236101  -1.05797    2.05054    0.641515 
C -0.0205601  2.7834     -0.991158   1.00416   -1.42297    0.529585 
C  0.254748   4.08438    -0.493168  -0.486399  -1.17662   -0.64532  
C  0.940017   4.95615    -1.29496    0.422709   0.837529   0.233811 
C  1.44629    4.57466    -2.5227     0.0427977 -0.234856  -0.392388 
N  2.29099    5.47501    -3.25416   -0.0588507  0.896181   0.152935 
O  1.88612    6.60616    -3.45421   -0.161039  -0.239592   0.148197 
O  3.38817    5.08933    -3.57964    0.180821  -0.480821  -0.223945 
C  1.20171    3.31339    -3.0421    -0.575116  -0.142987   1.07899  
C  0.464232   2.43023    -2.2457     0.592842   0.525587  -1.36367  
C -2.02123   -1.73739    -0.67518    0.382043  -0.0207296  0.087697 
C -2.739     -2.74355    -0.0664307 -0.478083   0.370061   1.45666  
H -5.51628   -3.65538     2.92816   -0.88456   -0.428366  -0.401163 
H -4.45857   -2.27133     3.11705   -0.460673   0.113144   0.377065 
H -4.22307   -3.72918     4.09183    0.334234  -0.0846541 -0.41096  
H -4.05251   -5.71439     2.45726    0.257585   0.535878  -0.142    
H -2.80887   -5.50715     1.23114   -0.0856444  0.417913   0.126033 
H -2.44332   -5.11848     2.90898    0.248915  -0.0691342  0.30455  
H -2.04479   -1.93636     3.14307   -0.277672   0.230064   0.356923 
H -0.915486  -0.151111    2.06335    0.275264   0.639274   0.152817 
H -0.119306   0.00994684 -1.48326    0.287009  -0.414545  -0.70502  
H -1.08169    1.92771     0.643958   0.120811  -0.250219   0.143678 
H -0.0629869  4.42595     0.462615  -0.245806  -0.118063   0.529668 
H  1.2154     5.94811    -0.940927  -0.245708  -0.159255   0.0145   
H  1.6023     3.09601    -4.00201    0.110181  -0.471803  -0.448931 
H  0.268625   1.42575    -2.61178    0.115079   0.45075   -0.0911552
H -1.91159   -1.8094     -1.74414    0.0123679  0.255887  -0.210887 
H -3.28885   -3.45065    -0.675739   0.24086   -0.0707305  0.198684 
36
Energy=-232.895897789 Properties=species:S:1:pos:R:3:forces:R:3
C  2.77758  -0.631964  3.98446  -0.426945  -0.795738  -1.96038  
N  1.74899   0.371605  3.92851   1.35856    0.184594   2.04761  
C  1.39512   0.710503  5.27357  -0.557779   1.30952    0.784789 
C  0.854368  0.408201  2.91518  -1.76661    0.860652  -1.66892  
C  0.264719 -0.758001  2.40322  -0.0354866  0.826491  -0.134415 
C -0.545478 -0.712351  1.28983  -0.350642   0.500858   0.226732 
C -0.93545   0.488716  0.654     1.11421   -0.601091   1.69374  
C -1.79363   0.502831 -0.478488  0.0171207 -0.0218767 -0.370141 
C -2.12464  -0.515116 -1.28025   1.19079    0.628489  -0.397635 
C -2.86014  -0.276849 -2.53468  -0.247076  -0.405167  -0.183975 
C -2.54112   0.578881 -3.62201  -0.539319  -0.699898   1.37349  
C -3.40885   0.63936  -4.67834   0.117777   0.0941641 -1.11652  
C -4.5243   -0.172566 -4.75404  -0.107244  -0.412709   0.443478 
N -5.31079  -0.196233 -5.95426  -0.562099   0.914222  -0.730481 
O -6.23941   0.586635 -6.04484   0.195936  -0.258306   0.331544 
O -4.9702   -0.936843 -6.84532   0.196759  -0.34598    0.118282 
C -4.86798  -1.02278  -3.71508   0.982049   0.529597   0.239018 
C -4.00785  -1.05815  -2.61189  -0.898757  -0.32095   -0.604929 
C -0.424371  1.66294   1.25034  -0.278879  -0.165141   0.0434179
C  0.426669  1.65546   2.33377   0.74982   -1.38212    0.239735 
H  3.60431  -0.334969  4.5805    0.539389   0.554071   0.56331  
H  3.0998   -0.692     2.94098   0.421651  -0.383122   0.0284192
H  2.50406  -1.6552    4.30052  -0.361441   0.275279   0.0940533
H  2.19602   1.2909    5.77605  -0.132962  -0.298485  -0.304326 
H  0.489582  1.33662   5.35305   0.241406  -0.227642  -0.341966 
H  1.21368  -0.184089  5.86587  -0.0639727 -0.254004   0.170038 
H  0.346225 -1.66506   2.96782   0.361313  -0.359949  -0.109226 
H -1.02226  -1.62835   1.03026  -0.219765  -0.463284  -0.442916 
H -2.17261   1.46646  -0.70691  -0.34503    0.805963  -0.321997 
H -1.68475  -1.49205  -1.07869  -0.489313   0.112191  -0.260156 
H -1.67356   1.19345  -3.64978   0.480138   0.19638    0.285138 
H -3.18594   1.24459  -5.55537   0.0625512  0.0424822  0.289439 
H -5.75172  -1.60125  -3.83133  -0.37408   -0.485034   0.292155 
H -4.23471  -1.72704  -1.78584  -0.0110053  0.147416  -0.183    
H -0.737458  2.63078   0.89658  -0.0628774  0.0820589 -0.322031 
H  0.867814  2.58519   2.67227  -0.198186  -0.183925   0.188631 
36
Energy=-232.64782049 Properties=species:S:1:pos:R:3:forces:R:3
C -6.64255   -0.973798  -1.90061  -0.639255   1.57534    0.25474   
N -5.31109   -0.894248  -2.46169  -2.31233    0.661919  -2.28889   
C -5.3082    -1.92529   -3.49617   0.984482   0.556527  -0.75246   
C -4.22223   -0.651426  -1.64458   1.30406   -1.66079    0.846813  
C -3.47583    0.511109  -1.76157   0.171454   0.313214  -2.00907   
C -2.26105    0.718185  -1.13946   0.0734521 -0.866927   0.705318  
C -1.77735   -0.25815   -0.254688 -1.89859   -0.156715  -0.587138  
C -0.611694  -0.145213   0.542354  0.184754  -0.0486465 -0.581123  
C  0.0834584  0.976153   0.716018  0.825249   0.524409   0.524334  
C  1.34586    1.05875    1.40458   0.510969  -0.142729   0.604161  
C  1.93181   -0.0557759  2.05082  -0.820511  -0.345191  -0.68129   
C  3.11865    0.0358018  2.69791   0.540584  -0.900515   0.81561   
C  3.80744    1.23513    2.71725  -0.244952   0.325477  -0.578795  
N  5.05286    1.35255    3.33118   0.681038  -0.838986   1.23899   
O  5.39594    0.442443   4.07006   0.0408352 -0.203444  -0.0240863 
O  5.72002    2.33953    3.15987   0.346885   0.811393  -0.369902  
C  3.28995    2.3504     2.09833  -1.79156    0.553546  -0.686548  
C  2.02758    2.28872    1.49296   0.23656   -0.433986   0.23703   
C -2.57356   -1.42134   -0.106972  0.975641   0.695504   0.369336  
C -3.71499   -1.68371   -0.782651 -1.42282    1.66982   -0.279129  
H -6.69716   -1.52112   -0.98786  -0.0176643 -0.974854   0.75554   
H -7.43353   -1.33414   -2.60148   0.974759   0.271913   0.426359  
H -6.90153    0.0485383 -1.6103   -0.355207   0.195632  -0.0171333 
H -5.48866   -2.79065   -2.95017  -0.433672  -2.3873     0.439376  
H -6.07394   -1.87396   -4.33931   0.907261   0.685872   1.24569   
H -4.3169    -2.00691   -3.92272   0.241786   0.0974928 -0.349331  
H -3.72468    1.1398    -2.63919  -0.161975  -0.0017754  0.94075   
H -1.63075    1.56035   -1.31462  -0.0834135  0.510148  -0.272503  
H -0.256288  -1.08565    0.895763  0.289704  -0.356574   0.41013   
H -0.252164   1.93695    0.379197 -0.364116   0.126774  -0.311346  
H  1.4654    -1.04261    2.01581  -0.0266472  0.490007   0.00492584
H  3.51285   -0.832533   3.24416  -0.0232     0.499677  -0.350543  
H  3.78057    3.29824    2.15021   0.365546   0.221123   0.0273939 
H  1.51779    3.16718    1.09905   0.462677  -0.150155   0.0471211 
H -2.21448   -2.08298    0.631979  0.220174  -0.977198   0.589534  
H -4.37148   -2.48837   -0.491152  0.25805   -0.340002  -0.343865  
36
Energy=-228.276433957 Properties=species:S:1:pos:R:3:forces:R:3
C -0.250283  -5.59319   0.829248    1.55339   -0.250258   0.0657625 
N -0.541576  -4.554     1.79317    -0.206017  -1.46496    1.06582   
C -1.72247   -5.03264   2.50952    -0.917887   1.67062    0.234626  
C -0.422359  -3.22197   1.4414     -1.65276    1.51863   -1.11216   
C  0.522659  -2.39943   2.03523    -0.29793   -0.599953   1.67627   
C  0.551876  -1.0263    1.89646    -0.929902   1.86349   -1.20167   
C -0.366171  -0.412793  1.02996    -4.24133   -1.40661   -3.06925   
C -1.0787     0.778878 -0.00844715  4.82249    2.29425    3.70549   
C -1.9842     1.3507   -0.798344   -0.502474  -1.11776    0.34267   
C -1.96386    2.70954  -1.27754     0.987762   1.04106   -0.222164  
C -3.0115     3.30564  -2.01931    -0.282432  -1.5214     0.713215  
C -2.9436     4.58936  -2.44726    -0.578265   0.751437  -0.939731  
C -1.84125    5.36591  -2.13905     0.0474194 -0.707421  -0.0445498 
N -1.75332    6.69176  -2.56089    -0.0405325  1.70812    0.685641  
O -1.3847     7.49011  -1.71313     0.29919   -0.0190247  0.052042  
O -2.08258    7.0243   -3.66975    -0.29449   -0.320084  -0.779053  
C -0.79582    4.84177  -1.41307     0.549991  -1.62816    0.469746  
C -0.819114   3.49347  -1.0318     -0.452688   0.627429  -0.356195  
C -1.29663   -1.2704    0.391567    0.114814  -1.46957    0.343394  
C -1.40282   -2.6034    0.591753    1.94219   -1.78227    0.169024  
H -0.630922  -5.39916  -0.14703    -0.827337   0.114524  -0.888255  
H -0.533708  -6.62648   1.14339     0.127978   1.04649   -0.00820896
H  0.835366  -5.57613   0.69659     0.228835  -0.251082   0.0130221 
H -1.29987   -5.80365   3.06314     0.275594  -1.55855    1.46212   
H -2.28392   -4.34869   3.22845     1.02811   -0.348553  -1.16701   
H -2.42761   -5.47382   1.81712    -0.630232   0.129652  -0.205706  
H  1.05552   -2.84657   2.89751     0.174271   0.288192  -0.919382  
H  1.20402   -0.380086  2.43896     0.587937  -0.0309473  0.372196  
H -0.216011   1.30588   0.328719    0.438372   2.40984   -0.984798  
H -2.86522    0.84877  -1.1463     -0.498691  -0.579814   0.0674208 
H -3.93278    2.76192  -2.23889     0.417484  -0.115412   0.129014  
H -3.74578    4.99994  -3.07633     0.42092   -0.0851384  0.408385  
H  0.0874401  5.40901  -1.21332     0.192753   0.382813   0.0625232 
H  0.0313103  2.99636  -0.566617   -0.247934   0.546641  -0.0995474 
H -1.9052    -0.776098 -0.314162   -1.15323   -1.09994   -0.396911  
H -1.99618   -3.22657  -0.0586361  -0.455392  -0.0362862  0.356208  
36
Energy=-231.908823264 Properties=species:S:1:pos:R:3:forces:R:3
C  1.27267    1.94486   4.81631   0.900557  -0.0249049 -1.80997  
N  0.0702527  1.17506   4.56641  -1.02003    1.78614    2.20891  
C -0.0717171  0.252734  5.69025  -1.35281   -0.239657  -0.531321 
C -0.277632   0.812779  3.27802   0.3374    -1.86028   -1.04584  
C -1.38364    1.36103   2.64678  -1.50136   -0.130669   1.52362  
C -1.91234    0.890185  1.46172   0.760979  -0.826482  -0.68254  
C -1.24943   -0.147908  0.788714  2.01814    1.72887    0.546304 
C -1.32828   -0.498297 -0.624469 -1.67728   -0.32026    1.00867  
C -1.52749    0.241077 -1.71282   0.0876888  0.220079  -0.158801 
C -2.01791   -0.264605 -2.96916   0.137454  -0.729243  -0.980251 
C -1.94836   -1.63521  -3.31519   0.116356   0.241229   1.27166  
C -2.41594   -2.09792  -4.49965   0.196148  -1.13615   -0.756718 
C -3.00615   -1.22901  -5.39957   0.494095   0.394628   0.511603 
N -3.50336   -1.681    -6.62103  -1.63098   -0.450955  -0.931891 
O -4.66407   -1.38386  -6.85851   0.0150755  0.298299  -0.0469459
O -2.84343   -2.36897  -7.35571   0.778642  -0.350773  -0.0583639
C -3.10896    0.113368 -5.11296   0.669855   0.999632   1.14982  
C -2.55953    0.61654  -3.92604   0.133319  -0.56271    0.0464697
C -0.0922847 -0.66769   1.42087  -0.894893  -0.0356869 -0.880534 
C  0.38268   -0.285933  2.6279   -0.138114   2.09305    0.696018 
H  1.50783    2.05206   5.85017  -0.397603   0.500709   0.679567 
H  1.3778     2.93132   4.3039   -0.571442  -0.739208   0.254138 
H  2.06093    1.29006   4.43367   0.924141   0.283255  -0.270454 
H  0.887745   0.258321  6.08892   1.48658   -0.679713   1.39624  
H -0.80328    0.504108  6.52781   0.505441   0.140059  -1.34277  
H -0.273052  -0.748855  5.33308  -0.383813  -0.290486  -0.046489 
H -2.0331     1.98039   3.2964    0.663501   0.1236    -0.68577  
H -2.82569    1.23352   1.03147  -0.330315   0.503888  -0.0253806
H -1.54971   -1.54054  -0.606419  0.0202448 -0.901399  -0.826774 
H -1.30654    1.28886  -1.76327  -0.104482   0.44658    0.5032   
H -1.55036   -2.37715  -2.61969   0.0270639  0.476323  -0.1419   
H -2.28693   -3.15704  -4.76312  -0.200263   0.541125   0.0661864
H -3.51107    0.807676 -5.81869  -0.265468   0.101402  -0.309876 
H -2.50234    1.68209  -3.70679  -0.296027  -0.301698  -0.244958 
H  0.418543  -1.38195   0.836372  0.695112  -0.856475  -0.329049 
H  1.36415   -0.578139  2.96665  -0.202914  -0.442124   0.244179 
36
Energy=-228.173000781 Properties=species:S:1:pos:R:3:forces:R:3
C -6.81217   0.0479239  0.923023  -0.488961   0.572174    0.759386 
N -5.77906  -0.585949   1.71658   -1.65174   -0.804743    0.363561 
C -5.91428  -0.105346   3.08979    1.40233   -0.779453    0.27621  
C -4.53426  -0.758449   1.13954    2.16847    1.2696      0.161522 
C -4.03648  -2.0217     0.859011  -0.49204   -0.687565    1.58277  
C -2.72999  -2.27635    0.493163   2.12769    1.04771    -0.685313 
C -1.85798  -1.19433    0.296075  -0.116331   5.31437     0.732435 
C -0.479721 -0.283289  -0.232991   1.19482   -6.1129     -0.752969 
C  0.369377  0.738502  -0.309369  -1.92246   -0.534754    1.23527  
C  1.67737   0.694205  -0.911512   1.66922   -0.399681   -1.28664  
C  2.83042   0.244518  -0.224937  -1.50346   -0.198577    0.64118  
C  4.04542   0.197879  -0.822674   1.35979   -0.221505    0.294856 
C  4.18118   0.569579  -2.14804   -0.851344   0.161961   -0.155814 
N  5.40437   0.501352  -2.81222    1.74868   -0.714207    0.389142 
O  6.21984  -0.29505   -2.37326   -0.0237736 -0.0889352   0.0601716
O  5.63892   1.22828   -3.74235   -0.290621   0.504737   -0.654569 
C  3.09268   1.00712   -2.86807   -1.59175    0.795654    0.494844 
C  1.84665   1.1339    -2.23944    0.329964  -0.211702    0.477505 
C -2.3927    0.0954233  0.539739  -1.51544    0.00112073  0.382221 
C -3.63941   0.35675    0.993269  -2.30194   -1.09839    -0.774115 
H -7.04179  -0.409578  -0.0116523  0.546406  -0.442783   -0.794587 
H -6.68164   1.14756    0.779911   0.102557  -0.438604   -0.0480081
H -7.71771  -0.100857   1.51833   -0.280658   0.219677   -0.301918 
H -6.89513   0.237329   3.08224   -1.62541    0.64223     0.885464 
H -5.80302  -0.837587   3.95658    0.233427   0.433587   -1.4647   
H -5.26997   0.747087   3.26154    0.452333   0.251709    0.328036 
H -4.63641  -2.86071    1.26341    0.243512   0.399876   -0.852736 
H -2.31387  -3.25243    0.386911  -0.20227   -0.658935   -0.0831044
H -0.254087 -1.23298   -0.660564   2.3769    -0.184702   -1.52814  
H  0.173583  1.70199    0.117914  -0.342204   0.509384    0.44378  
H  2.77338  -0.120436   0.80276   -0.289637   0.283592   -0.297696 
H  4.93088  -0.0944669 -0.241046  -0.406564   0.0540291  -0.441714 
H  3.18866   1.3507    -3.87531    0.204276  -0.0313405  -0.390178 
H  0.98414   1.58982   -2.72416    0.363662  -0.322469   -0.12939  
H -1.72844   0.877013   0.293534  -0.719418   1.35236     0.586393 
H -4.04873   1.35455    0.976604   0.0919773  0.117482    0.546847 
36
Energy=-228.631619803 Properties=species:S:1:pos:R:3:forces:R:3
C  2.02469   -1.01846    4.74761   -1.16121    1.98022    0.679561 
N  1.00459   -1.76484    4.04246    2.16997   -1.20953    1.89422  
C  1.69174   -3.00799    3.69669   -0.0447756  0.191364  -1.04485  
C  0.13932   -1.1423     3.16155    0.216339   0.333072  -2.35001  
C -1.21975   -1.05708    3.4222     0.0374606 -1.59762    0.716022 
C -2.16225   -0.652155   2.49844   -0.289332   0.831206  -2.39508  
C -1.7299    -0.205271   1.24012    3.66103   -1.06229   -3.09454  
C -1.80623    0.32912   -0.393637  -4.88797    0.0816402  2.80055  
C -1.64471    0.130469  -1.69951    0.533844  -1.42379    1.2565   
C -2.38961    0.776262  -2.7502    -0.736937   1.72753   -0.977322 
C -3.26873    0.0905338 -3.62201    0.821711  -0.807839   1.40579  
C -3.96442    0.736378  -4.58875   -0.828867  -0.0660226 -1.14557  
C -3.84846    2.10761   -4.72829    0.930498  -0.221585   0.758792 
N -4.56099    2.8122    -5.69709   -2.11766    0.475338  -1.01189  
O -5.74811    2.98204   -5.46507    0.144317  -0.0474311  0.151968 
O -4.03633    3.18324   -6.71474    0.726714   0.118291  -0.192011 
C -3.01486    2.82788   -3.90305    1.28667   -0.420477   0.764283 
C -2.23132    2.1619    -2.95101   -0.486468  -0.4826    -0.178098 
C -0.333354  -0.252176   1.00299    0.486665  -0.0514084  1.29676  
C  0.593559  -0.737802   1.8593     0.134148   0.573508   2.46513  
H  2.90322   -0.858307   4.16607    1.02467   -0.179378  -0.528981 
H  2.30861   -1.39741    5.75879   -0.496361  -0.111381  -0.857924 
H  1.60857   -0.0152124  4.87748    0.0338515  0.240386   0.435607 
H  0.893499  -3.67296    3.68408   -1.21389   -1.94163   -0.387138 
H  2.26394   -3.12502    2.71752   -0.515897   0.714884   0.910457 
H  2.33755   -3.28578    4.51951    0.158636   0.0775544 -0.0215488
H -1.56592   -1.64522    4.29493    0.105865   0.968145  -0.257283 
H -3.21612   -0.692571   2.65629   -0.441563  -0.0978977  0.493306 
H -2.50764    1.03737   -0.0167601 -0.862591   1.55323   -1.33246  
H -0.953616  -0.580271  -2.1075     0.243225  -0.81467    0.169122 
H -3.44866   -0.981702  -3.51934    0.347253   0.31121    0.136636 
H -4.58784    0.163997  -5.28983    0.212437   0.369516   0.409414 
H -2.87027    3.87873   -4.03189   -0.108619   0.394821  -0.108293 
H -1.46705    2.6642    -2.35912   -0.476039   0.0911333 -0.174916 
H -0.0510852  0.174952   0.0806929  1.29546    0.0372278 -0.4569   
H  1.64796   -0.572398   1.70338    0.0974132 -0.534727  -0.22931  
36
Energy=-229.398353187 Properties=species:S:1:pos:R:3:forces:R:3
C  1.35474  -0.0344191  5.06457   -0.304008  -1.66853   -1.39408  
N  0.805814  1.09637    4.34345    3.17851    1.08771    2.22858  
C  0.100698  1.87914    5.35506    0.318755   0.962139  -0.460783 
C  0.346914  0.95679    3.04647   -2.15038   -0.209727  -0.560891 
C  1.00599   1.54733    1.97915    0.143661   1.9471     0.864038 
C  0.489802  1.63466    0.701837  -1.47347   -0.841424  -1.22115  
C -0.736222  1.01129    0.422009  -1.11714   -5.00018    1.7729   
C -1.58606   0.141923  -0.680541   3.00853    3.97007   -1.52967  
C -1.91476  -0.99996   -1.27964    0.483973  -0.0081259  1.54417  
C -2.40844  -1.14053   -2.62598   -0.686403   0.504661  -1.44403  
C -3.54673  -1.90744   -2.97135    0.404635   0.222635   1.54887  
C -3.98381  -2.00171   -4.25032   -0.75225   -0.869365  -0.843751 
C -3.33102  -1.3161    -5.25877    0.573573  -0.10997    0.781365 
N -3.7639   -1.38669   -6.58203   -1.18996    0.897647  -1.50569  
O -4.10772  -0.325689  -7.08004    0.278875   0.0928762  0.0286265
O -3.84486  -2.43664   -7.1648     0.161638  -0.772444   0.15792  
C -2.22334  -0.547803  -4.98045    1.00078    0.0425169  1.20785  
C -1.71534  -0.504673  -3.67511   -0.581242  -0.205962   0.0504816
C -1.37723   0.369487   1.51103    0.389135   0.594727   0.374836 
C -0.934498  0.359036   2.78859    2.03229   -0.0311671  0.772588 
H  1.34      0.0893416  6.12293    0.341797   0.458143   0.537136 
H  2.35183  -0.423639   4.7467    -0.620301   0.642926  -0.0516247
H  0.620147 -0.824013   4.88171    0.170173  -0.923897   0.102125 
H -0.757192  1.3162     5.51836   -2.17513   -0.720306   1.04959  
H  0.595547  2.06906    6.36448   -0.0172777 -0.355096  -1.70502  
H -0.203932  2.82511    4.92655    0.0617282  0.395246  -0.0450307
H  1.8191    2.24527    2.26046   -0.133626  -0.863431  -0.386977 
H  0.939878  2.18484   -0.0930926  0.664899   0.159412  -0.209934 
H -1.63799   1.07704   -1.18896   -1.36569    0.199506  -2.25246  
H -1.88051  -1.95384   -0.791631   0.26407   -0.348756   0.604831 
H -4.13896  -2.41954   -2.21002    0.419784   0.199757  -0.0277223
H -4.83155  -2.65792   -4.49224    0.372795   0.449434   0.0463905
H -1.67375  -0.0563289 -5.75389    0.030906   0.19878   -0.37188  
H -0.775025 -0.0157914 -3.42304   -0.400676   0.0438426 -0.286347 
H -2.2475   -0.157606   1.23256   -0.99023   -0.484999   0.416103 
H -1.36009  -0.300597   3.5283    -0.342739   0.344261   0.208615 
36
Energy=-228.827392923 Properties=species:S:1:pos:R:3:forces:R:3
C  3.98392    1.17723    2.32116   -0.966751   1.13224     -1.00748  
N  3.3425    -0.0510305  1.89437    0.709557  -0.431005     1.00104  
C  4.22904   -0.687033   0.921373  -1.17529   -0.268343    -0.918327 
C  1.97041   -0.0808472  1.72484   -1.4087     0.314953    -1.85225  
C  1.15226   -0.804724   2.5786     1.11371   -1.24625      0.114442 
C -0.184265  -1.05699    2.34268   -1.90852    0.425098    -1.60637  
C -0.796355  -0.475299   1.22152    1.28436    1.22431     -4.55286  
C -1.99897   -0.113067   0.0419451 -1.34105   -2.88693      4.93467  
C -2.4926    -0.170557  -1.19251    0.919209  -0.477457    -0.430902 
C -3.88347   -0.0919824 -1.56101   -1.04058    0.756422     0.6201   
C -4.34617    0.0401127 -2.89202    1.52555   -0.351526     0.180811 
C -5.66675    0.11513   -3.18548   -0.727022   0.115237    -1.09261  
C -6.60758    0.0352582 -2.17471    0.41658   -0.0787716    0.610877 
N -7.97618    0.0728837 -2.43467   -0.993299  -0.181111    -1.53444  
O -8.34072   -0.405203  -3.49791    0.0482656 -0.0768664   -0.14864  
O -8.73628    0.590482  -1.65821   -0.209512   0.259998     0.890961 
C -6.21602   -0.10215   -0.862269   1.67026    0.436351     1.01211  
C -4.85262   -0.102512  -0.538258  -0.567243   0.000284998 -0.566483 
C  0.0401888  0.30223    0.382221   0.993838   0.221276     0.849299 
C  1.37099    0.478291   0.544215   1.10211    0.616092     2.15706  
H  4.91686    1.04492    2.81892    0.445909  -0.57994      0.750943 
H  3.36131    1.91512    2.88206    0.173254  -1.00497     -0.305135 
H  4.25765    1.6363     1.36678    0.167021   1.05852     -0.0502464
H  4.84866   -1.22051    1.56247    1.60435   -1.38685      0.716854 
H  3.8222    -1.41107    0.140261  -0.136354   1.1446       1.17554  
H  4.83413    0.0625456  0.428146   0.0928891  0.181739    -0.605462 
H  1.68697   -1.46021    3.29402   -0.566319   0.843941     0.017336 
H -0.788357  -1.70556    2.93565    0.0144908 -0.332867     0.583138 
H -2.62822    0.0185061  0.891869  -1.846      0.844631    -0.196612 
H -1.88573   -0.310386  -2.06507    0.670984  -0.267573    -0.194048 
H -3.65349    0.0455148 -3.73628    0.0343465  0.118269     0.453221 
H -5.98841    0.282898  -4.22287    0.0498385 -0.206716     0.566784 
H -6.92598   -0.109608  -0.0637067 -0.40966   -0.0887836    0.140084 
H -4.48949   -0.0836195  0.48864   -0.519409  -0.224822    -0.340589 
H -0.482354   0.788676  -0.394353   0.56772    0.786334    -0.975268 
H  1.91296    1.22823   -0.0101161  0.211473  -0.389529    -0.397536 
36
Energy=-232.08207008 Properties=species:S:1:pos:R:3:forces:R:3
C -5.92794    -2.34446   -2.17533   -0.538509   0.307568   -1.14536  
N -5.59138    -0.962603  -1.89829   -0.908652  -0.408492    0.378431 
C -6.14573    -0.145917  -2.97645    1.40467    0.924289   -0.0688268
C -4.33603    -0.693715  -1.38444    2.23168    0.706015   -1.03292  
C -4.1712     -0.207874  -0.0963945 -1.49498    1.54262     0.0689827
C -2.98124     0.285858   0.399426   1.0724    -0.271785   -0.707399 
C -1.83131     0.214866  -0.402216  -1.03846   -2.48755    -0.226098 
C -0.439486    0.246246   0.0242591 -0.993467   1.77471     0.365252 
C  0.151974   -0.171643   1.14068   -0.0475924  0.00910817  0.200145 
C  1.41859     0.311065   1.6279     1.2849     0.133552   -0.197315 
C  1.96546     1.55238    1.22395   -1.31975   -0.28935    -0.389906 
C  3.16392     1.98821    1.68161    0.84816    0.98851    -0.155377 
C  3.87761     1.22788    2.59031   -1.04008   -0.226588   -0.202648 
N  5.09121     1.69053    3.09619    2.19952   -0.308041    0.465584 
O  6.10446     1.13644    2.69836   -0.297079   0.00316484 -0.153877 
O  5.10618     2.54834    3.94029   -0.410785   0.645853    0.250194 
C  3.39081     0.0160213  3.02519   -0.961212  -1.00607    -0.624423 
C  2.19051    -0.48163    2.50034   -0.0134312  0.62637    -0.194591 
C -2.00322    -0.328258  -1.7        0.667292   0.583097    0.858685 
C -3.17915    -0.724876  -2.23678   -1.50246   -0.922073    1.25992  
H -6.00789    -2.99307   -1.33357    0.5301    -0.131697    0.895678 
H -5.3062     -2.83055   -2.96518   -0.115217   0.253422    0.382332 
H -6.9514     -2.27999   -2.55598   -0.0313895 -0.364901   -0.187522 
H -7.15973    -0.229274  -2.76577   -2.14363    0.34896    -0.0203932
H -5.89176     0.962747  -3.05546    0.207597  -1.56448     0.57153  
H -5.96936    -0.618619  -3.93391    0.321187   0.0977286  -0.59202  
H -5.10902     0.0823128  0.417106   0.629016  -0.720204    0.011164 
H -2.87583     0.76349    1.34703   -0.249709  -0.0206938   0.551615 
H -0.00490079  0.9987    -0.592655   1.17921    0.266422   -0.314251 
H -0.256737   -0.932045   1.77626   -0.546112  -0.218033    0.0235023
H  1.41956     2.22372    0.557686   0.0333719 -0.45421     0.15559  
H  3.58861     2.92611    1.29719   -0.210969  -0.425243    0.342388 
H  3.95343    -0.610064   3.68343    0.273057  -0.0750202   0.315888 
H  1.82325    -1.48471    2.7141     0.263462   0.357635    0.243159 
H -1.09781    -0.441904  -2.22921    0.775438  -0.13404    -0.840294 
H -3.2182     -1.30175   -3.14734   -0.0575675  0.459455   -0.286812 
36
Energy=-229.408174535 Properties=species:S:1:pos:R:3:forces:R:3
C -5.7066    3.18122   -1.19316   1.90344    0.719341    0.961473  
N -5.63139   1.73368   -1.17065  -1.82214    1.28055    -1.14355   
C -6.80879   1.29384   -0.423981  0.731591  -0.134156    0.952336  
C -4.40829   1.10326   -1.03341   1.0025    -0.78401     1.95029   
C -3.84386   0.385845  -2.07697  -1.67723   -1.10675    -0.469213  
C -2.74741  -0.442302  -1.94441   1.65018   -0.422077    1.28891   
C -2.09053  -0.504367  -0.705586  0.933015   4.34807     3.31604   
C -0.64986  -0.594406   0.11684  -0.777252  -3.01728    -4.42932   
C  0.413938 -0.0845498  0.732663 -1.42739    0.653928   -0.14823   
C  1.67827  -0.757295   0.886693  0.967825  -1.16445     0.313692  
C  1.77879  -2.1099     1.29101  -1.20818    0.372704   -0.469223  
C  2.97645  -2.72997    1.42071   0.384922  -1.22493     0.49274   
C  4.14494  -2.04971    1.12907  -0.248519   0.618585   -0.362754  
N  5.39321  -2.66402    1.2083    0.467123  -1.56994     0.583696  
O  5.40162  -3.8704     1.39943  -0.0256797 -0.14711    -0.0593242 
O  6.40025  -2.00936    1.13174   0.558101   0.705548   -0.217639  
C  4.10765  -0.734965   0.72317  -1.36369    1.44233     0.145029  
C  2.88135  -0.0596367  0.660292 -0.174877  -0.435518    0.258142  
C -2.64925   0.271229   0.340865 -0.873736  -0.065776   -0.41054   
C -3.7786    1.00981    0.255221 -0.846313   1.08697    -1.65962   
H -6.68076   3.5649    -1.3918   -0.605909  -0.0641665  -0.727272  
H -4.95444   3.7322    -1.80747  -0.450942  -0.841185    0.228478  
H -5.52977   3.44171   -0.145588  0.278287   0.922763    0.306251  
H -7.04964   0.425226  -0.940741 -0.933127  -1.98625    -0.496704  
H -6.755     1.04042    0.68632   0.443276   0.588526   -1.04861   
H -7.60827   2.00496   -0.586476 -0.0295746  0.0400948   0.180313  
H -4.50534   0.236911  -2.95313   0.793179   0.483205    0.261214  
H -2.37932  -1.08177   -2.71433   0.0347898  0.0127244  -0.713126  
H -0.623928 -1.55465   -0.344556  2.12425   -1.66922     0.50836   
H  0.415221  0.874111   1.21243  -0.204657   0.733325   -0.197082  
H  0.888773 -2.71561    1.4743    0.110539   0.504309   -0.00500385
H  3.02117  -3.7607     1.79937   0.114739   0.508865   -0.306495  
H  5.00206  -0.177384   0.54731   0.400471   0.00474023 -0.140356  
H  2.8051    1.00966    0.466544  0.272295  -0.363765   -0.156887  
H -2.07167   0.260842   1.2235   -0.157298   0.278482    1.16417   
H -4.04604   1.72315    1.0188   -0.344014  -0.308473    0.249818  
36
Energy=-231.884028874 Properties=species:S:1:pos:R:3:forces:R:3
C  0.613285  0.944629   5.39503   -2.09443   -0.195876    -0.164353 
N  1.0486    1.41221    4.09353    1.08463   -0.418783     1.42099  
C  1.4722    2.79915    4.27898   -1.03948    0.48946     -0.576018 
C  0.365902  1.01598    2.95811   -1.7209     1.091       -1.16926  
C  0.938994  0.156734   2.03316    1.95857    0.766664    -0.177398 
C  0.410187 -0.102747   0.784708  -1.20348    0.42973     -0.0965404
C -0.832584  0.45456    0.44567    0.0467535 -0.719261     2.47547  
C -1.70279   0.0316009 -0.619126   1.20988    0.306228    -1.11875  
C -1.8049   -1.16114   -1.20033    0.150238  -0.124057     0.589708 
C -2.42663  -1.42989   -2.47198   -1.0355     0.0117889   -1.59817  
C -3.61075  -2.19106   -2.61894    0.620068   0.436375     1.43806  
C -4.17456  -2.40877   -3.83155   -0.945645  -0.803293    -0.80951  
C -3.60953  -1.85891   -4.96803    0.874238   0.107436     0.884089 
N -4.16905  -2.04909   -6.23047   -1.81874    0.38391     -1.54424  
O -4.9658   -1.1956    -6.58921    0.221175   0.0683862    0.117257 
O -3.91367  -3.02141   -6.89223    0.513302  -0.515696     0.0696067
C -2.46247  -1.1026    -4.8846     1.08289    0.000616665  1.04743  
C -1.82667  -0.935222  -3.64703   -0.586421  -0.214867     0.310052 
C -1.4312    1.29302    1.41902    0.044875  -0.539994    -1.18275  
C -0.88171   1.63657    2.60574    1.20629   -1.41887      1.06963  
H  1.34471   1.03163    6.16516    0.98585   -0.300488     0.154535 
H  0.13078  -0.0608823  5.44841    0.593784   0.648331    -0.47425  
H -0.1432    1.68699    5.66552   -0.744582  -0.24102      0.690774 
H  2.42945   2.75673    3.87723    1.9949     0.7001      -0.82629  
H  0.919781  3.6649     3.78381    0.0846616 -1.29831      0.45663  
H  1.56916   3.00047    5.33792   -0.153272   0.225164     0.0435095
H  2.01329  -0.0580596  2.19795   -0.844199  -0.443622     0.133334 
H  0.902373 -0.671475   0.0287374  0.404018  -0.442099    -0.0440873
H -2.06072   0.91764   -1.09078   -0.865757   0.249717    -0.696833 
H -1.46181  -2.07002   -0.747086   0.385358  -0.141965     0.566018 
H -4.13609  -2.59736   -1.75203    0.43891    0.177756    -0.0998318
H -5.05685  -3.05849   -3.91641    0.38103    0.435817    -0.0220452
H -1.98124  -0.716666  -5.75711    0.0226529  0.161912    -0.382672 
H -0.855086 -0.453748  -3.5424    -0.425766   0.0557399   -0.253438 
H -2.40032   1.61504    1.15471   -0.986385   0.588148    -0.0575565
H -1.46107   2.11723    3.37822    0.160483   0.483926    -0.173091 
36
Energy=-234.13736228 Properties=species:S:1:pos:R:3:forces:R:3
C  3.60657   4.73641  -2.08688   -0.10548    -0.1303       0.464874  
N  4.07733   3.88114  -1.01467   -0.240882    0.0562574   -0.313205  
C  5.21023   4.31646  -0.243049  -0.0133554   0.0353393    0.0502339 
C  3.35317   2.77747  -0.662283  -0.0520546  -0.0726168    0.00287665
C  1.97463   2.68627  -0.910782  -0.0384141  -0.0448268    0.14818   
C  1.25532   1.57329  -0.550424  -0.160563   -0.115888     0.0171544 
C  1.86102   0.461456  0.0543029  0.241816    0.256568     0.0151979 
C  1.17146  -0.738617  0.432579  -0.0277009   0.0478351   -0.202497  
C -0.123909 -1.02286   0.203797  -0.204712    0.0374211   -0.0572531 
C -0.801235 -2.24893   0.53744   -0.108015   -0.0553012   -0.108836  
C -0.203543 -3.31177   1.23147   -0.11358    -0.0562511    0.150298  
C -0.914834 -4.45198   1.53126    0.00865738  0.1732      -0.189337  
C -2.23719  -4.57876   1.10432    0.241266   -0.164442     0.184836  
N -2.97133  -5.76777   1.38465   -0.130667    0.120431    -0.167996  
O -2.39784  -6.67219   1.95034    0.231657   -0.295672     0.24329   
O -4.1333   -5.81787   1.02687   -0.0970721   0.0377903   -0.0189608 
C -2.84558  -3.54963   0.405861  -0.377982    0.195123    -0.19619   
C -2.14068  -2.40604   0.130848   0.209462    0.0879439    0.162376  
C  3.2435    0.560074  0.29099   -0.182216   -0.190516     0.133009  
C  3.96105   1.6758   -0.0475898  0.411021   -0.0769686   -0.0156057 
H  4.44624   5.05693  -2.68799    0.280249    0.0976801   -0.135944  
H  3.08837   5.62654  -1.70824    0.0190248  -0.0130658    0.00412316
H  2.92183   4.17004  -2.71621    0.100345    0.0751398   -0.0340292 
H  5.1819    3.85869   0.744821   0.0230221  -0.0699845   -0.0326115 
H  6.16998   4.08258  -0.714968  -0.0314543  -0.0384098   -0.0845093 
H  5.15493   5.39499  -0.0958969  0.00679283  0.128508    -0.0777244 
H  1.45232   3.5279   -1.33011   -0.0767889   0.051851    -0.0764674 
H  0.185645  1.57196  -0.721319   0.125563   -0.0067914   -0.019151  
H  1.79866  -1.48422   0.88802    0.11402    -0.136613     0.164789  
H -0.748736 -0.288094 -0.292627   0.0631906  -0.0518451    0.0564373 
H  0.81465  -3.24265   1.57949    0.0137671   0.0699179   -0.0509744 
H -0.448847 -5.24642   2.08204   -0.00335937 -0.218218     0.0911747 
H -3.87796  -3.66174   0.093211   0.149659   -0.000365665  0.0347204 
H -2.62595  -1.59692  -0.384903  -0.0501375   0.108452    -0.129349  
H  3.76252  -0.266787  0.762033  -0.0758821   0.0188208   -0.0790443 
H  5.03506   1.65917   0.101871  -0.149199    0.139797     0.0661122 
36
Energy=-233.68899754 Properties=species:S:1:pos:R:3:forces:R:3
C -4.02882  -0.621467  2.09865    0.156579    -0.328506   0.0217193 
N -2.93823  -1.57723   2.09983   -0.00312558   0.534032  -0.274428  
C -3.19512  -2.92911   2.51909   -0.084122     0.110861   0.531808  
C -1.7429   -1.22789   1.53784    0.24919      0.0764954 -0.113495  
C -1.65271  -0.241432  0.543254   0.0326783   -0.142182  -0.0262919 
C -0.446467  0.100733 -0.0170061  0.283886     0.0784285 -0.0749464 
C  0.757465 -0.491713  0.393235  -0.635608    -0.309707   0.181704  
C  2.05316  -0.152652 -0.121765   0.4456       0.739157  -0.291406  
C  2.35019   0.890458 -0.918514  -0.811823     0.228977   1.05598   
C  3.64875   1.37265  -1.3362     1.05309     -0.45803   -0.79379   
C  4.67434   1.88224  -0.525624  -0.422647    -0.419215   0.00422975
C  5.90788   2.19144  -1.0535    -0.000779136 -0.0132843 -0.37302   
C  6.13632   2.03991  -2.42164   -0.131249     0.137223   0.425185  
N  7.39691   2.395    -2.98398    0.524686    -0.17776    0.122856  
O  7.41849   2.85462  -4.10433   -0.188882     0.0275288 -0.226045  
O  8.39131   2.1958   -2.31154   -0.104561     0.102235   0.143535  
C  5.13604   1.55179  -3.24522    0.0539977    0.13359   -0.475368  
C  3.91697   1.22225  -2.71081   -0.0574049    0.121409   0.362737  
C  0.6566   -1.47241   1.39576    0.293047     0.0883003 -0.325726  
C -0.54598  -1.83168   1.94264   -0.0656047   -0.18562    0.363751  
H -4.67026  -0.815404  1.25009   -0.488753     0.0838583 -0.355045  
H -3.67922   0.417174  2.04178    0.0948611   -0.425112   0.133262  
H -4.60827  -0.749612  3.01163   -0.0244619    0.0456246  0.0780716 
H -4.26935  -3.10156   2.56957   -0.0144515    0.015307  -0.149319  
H -2.74293  -3.69314   1.87855    0.000256301  0.337523  -0.0925443 
H -2.80475  -3.05422   3.52899    0.0675055   -0.298892   0.265993  
H -2.54972   0.211665  0.159761  -0.0810311    0.0978796 -0.0142994 
H -0.436705  0.834106 -0.814173   0.0108515   -0.0479469  0.0853371 
H  2.84726  -0.790342  0.223905   0.294008    -0.104938   0.0295203 
H  1.55685   1.55911  -1.23514   -0.162972    -0.165523  -0.125408  
H  4.53114   2.00602   0.535877  -0.189579    -0.0321729  0.0372708 
H  6.68819   2.55953  -0.41533    0.207472     0.0960886  0.0465836 
H  5.33661   1.42933  -4.30395   -0.0201502    0.0221051  0.129049  
H  3.1529    0.814782 -3.34825   -0.133323    -0.051002  -0.0654638 
H  1.55436  -1.96833   1.74656   -0.0277018    0.100453  -0.0310899 
H -0.544881 -2.5465    2.75821   -0.119485    -0.0171864 -0.210903  
36
Energy=-233.40613863 Properties=species:S:1:pos:R:3:forces:R:3
C  6.08348  -1.95225    2.65049   -0.30999   -0.215387     0.360075  
N  4.6648   -2.2505     2.61461    0.513112   0.202284    -0.0832549 
C  4.13533  -3.20514    3.55096    0.0932217 -0.0838626    0.015603  
C  3.84305  -1.52037    1.80323   -0.0605609  0.104992    -0.215649  
C  4.16685  -0.21405    1.40434   -0.351839  -0.111407    -0.0462841 
C  3.33273   0.512372   0.590363  -0.580053   0.432764    -0.728845  
C  2.13384  -0.0193419  0.0916813 -1.44725   -1.65296      0.961468  
C  1.04227   0.524358  -0.706154   1.31679    1.69756     -0.414657  
C -0.301962  0.51045   -0.643307   0.568794  -0.543177     0.484443  
C -1.20423   1.25149   -1.486     -0.201085   0.106163    -0.173555  
C -0.793679  2.04996   -2.56416   -0.0877134 -0.136014    -0.0583474 
C -1.7124    2.72138   -3.33942   -0.194594  -0.130532     0.1131    
C -3.07068   2.64713   -3.02871    0.415427   0.0925474   -0.0186149 
N -4.02487   3.37065   -3.80166   -0.182691  -0.00978352  -0.544906  
O -4.87872   4.00172   -3.21894   -0.130057  -0.0163861    0.302226  
O -3.94137   3.29768   -5.01343    0.233227   0.0585772    0.029903  
C -3.50019   1.87683   -1.96136   -0.38242    0.100227     0.178659  
C -2.58357   1.19046   -1.20703    0.415557  -0.152885    -0.0622087 
C  1.82337  -1.33136    0.490696   0.155719  -0.162556     0.432026  
C  2.64154  -2.05202    1.31871    0.0272867 -0.55765      0.0316316 
H  6.26279  -0.994149   2.18253    0.244392  -0.0921399   -0.0252571 
H  6.68667  -2.71062    2.13544   -0.184506  -0.0417322    0.0497595 
H  6.39851  -1.89754    3.69139    0.226892   0.019933     0.0841914 
H  3.23053  -2.81226    4.01274   -0.17746    0.000525694 -0.0650552 
H  3.90943  -4.17558    3.09738    0.0378083  0.00196673  -0.0379665 
H  4.85904  -3.36128    4.35083    0.0592525 -0.0516477   -0.0619979 
H  5.05112   0.258081   1.79441   -0.0389309  0.216321    -0.0918923 
H  3.6055    1.53279    0.350062  -0.0541107 -0.0120734   -0.0422849 
H  1.52616   1.15577   -1.42997   -0.328515   0.617598    -0.653818  
H -0.791594 -0.093974   0.112773   0.0715544  0.0235403    0.057714  
H  0.247856  2.12389   -2.83314    0.0267129 -0.0265369    0.0982742 
H -1.38283   3.3102    -4.17387   -0.0225544  0.146706    -0.181996  
H -4.56107   1.8217    -1.7431     0.143169   0.0184839    0.00227922
H -2.92356   0.56911   -0.398026  -0.0452521 -0.0734046    0.145359  
H  0.905804 -1.79034    0.140884   0.158815   0.0751337   -0.0108397 
H  2.37549  -3.0813     1.53299    0.0718544  0.154815     0.170716  
36
Energy=-233.473144281 Properties=species:S:1:pos:R:3:forces:R:3
C  6.49535   1.66444  -1.23411   -0.117349  -0.344319    0.363913 
N  5.93892   0.325367 -1.23113    0.364633   0.597263    0.365514 
C  6.84029  -0.771309 -1.46358   -0.362723  -0.250192   -0.341827 
C  4.64482   0.130201 -0.838838  -0.237346  -0.0159783   0.142514 
C  3.98639   1.02942   0.0145639  0.0231741 -0.265235    0.0757487
C  2.68603   0.822822  0.404918  -0.485369  -0.039886   -0.0211197
C  1.93992  -0.275169 -0.0494815  0.761211   0.204951   -0.643044 
C  0.553706 -0.518383  0.23803   -0.977883   0.389645    0.611537 
C -0.401418  0.401244  0.46854    1.41924    0.315722    0.483213 
C -1.78037   0.230659  0.87033   -1.26705   -0.990381   -0.475094 
C -2.23905  -0.235808  2.11153    0.447537   0.260497   -0.370025 
C -3.58021  -0.451965  2.33615   -0.397544   0.191847   -0.322477 
C -4.49921  -0.248293  1.30614    0.642962  -0.0213777   0.232871 
N -5.88691  -0.497172  1.51517   -0.781133  -0.461548    0.135726 
O -6.47458   0.198451  2.31368    0.118398   0.127781    0.153765 
O -6.40493  -1.40739   0.895622   0.276065   0.246871   -0.0919842
C -4.07025   0.198716  0.0678826 -0.456109  -0.00760326 -0.188178 
C -2.73633   0.435894 -0.143635   0.379212   0.179204    0.425356 
C  2.60642  -1.16494  -0.91035   -0.309758  -0.0493917   0.35328  
C  3.90913  -0.97436  -1.28578    0.225935  -0.137515   -0.320722 
H  6.89971   1.88633  -2.21204    0.197378   0.0486762  -0.348207 
H  7.29453   1.78129  -0.491214  -0.0512709 -0.0421893  -0.0175017
H  5.70161   2.37664  -1.01399    0.214837   0.0112272  -0.171129 
H  6.96455  -0.90513  -2.53731    0.2979    -0.0869565  -0.268143 
H  7.8268   -0.649407 -1.00482   -0.228002   0.293135    0.0404276
H  6.39435  -1.68802  -1.07795    0.0639304  0.0158044   0.113313 
H  4.52589   1.8628    0.428567  -0.0384269  0.0873178   0.106243 
H  2.23893   1.52093   1.10217   -0.0529777 -0.0529736  -0.0732969
H  0.290392 -1.5611    0.249705  -0.238646  -0.270671    0.0111875
H -0.147371  1.45458   0.416814   0.266917   0.0650352  -0.151159 
H -1.55502  -0.397891  2.92911    0.179721  -0.0403143  -0.0875194
H -3.91629  -0.78789   3.29835   -0.12105   -0.0721692   0.170868 
H -4.80103   0.363004 -0.716393   0.122481  -0.0454716   0.057936 
H -2.41081   0.812101 -1.09687    0.0883676 -0.016909   -0.148678 
H  2.0804   -2.03468  -1.28695   -0.0271196  0.118308    0.0114713
H  4.34109  -1.66205  -2.00455    0.0598651  0.0577957   0.185222 
36
Energy=-233.557907472 Properties=species:S:1:pos:R:3:forces:R:3
C  0.732161   4.58044    3.41278    0.219843   -0.0058283 -0.190791  
N  1.40031    4.46153    2.13128    0.0918287  -0.328607   0.608428  
C  2.2654     5.53339    1.71651   -0.331239    0.0282303 -0.483723  
C  1.33645    3.2787     1.45046    0.0283523  -0.287311  -0.1024    
C  1.10991    2.05843    2.10624    0.159891   -0.0259425 -0.23551   
C  1.04985    0.874545   1.41284    0.0922425  -0.273113  -0.213505  
C  1.18048    0.824322   0.01672    0.242208    0.71015    0.44069   
C  1.15288   -0.377867  -0.7676    -0.380837   -1.19525    0.0364307 
C  1.26645   -1.63959   -0.313428   0.8557      0.917747   0.757398  
C  1.25622   -2.90949   -1.01059   -0.882617   -0.456836  -1.41143   
C  2.32341   -3.53228   -1.67526   -0.15054     0.309802   0.468871  
C  2.13201   -4.69174   -2.39283   -0.317771   -0.0585746  0.00321719
C  0.852921  -5.23854   -2.502      0.356076    0.203542  -0.00853489
N  0.633789  -6.41652   -3.27385    0.370043   -0.287844  -0.146553  
O -0.43148   -6.98254   -3.16566   -0.275743   -0.0191387  0.0159429 
O  1.54111   -6.80531   -3.98539    0.0015941   0.0726271  0.0122594 
C -0.219276  -4.63532   -1.8667    -0.389537   -0.254032   0.10551   
C -0.0194107 -3.4942    -1.13306    0.385197    0.0176527  0.171248  
C  1.39872    2.05316   -0.630833  -0.104027   -0.461294  -0.112468  
C  1.48005    3.2334     0.0582014 -0.117835    0.32702   -0.122901  
H  1.37158    5.1194     4.09818    0.16033     0.167602   0.297098  
H  0.493529   3.60383    3.8527     0.0322194   0.524183  -0.189972  
H -0.190698   5.14287    3.27969   -0.20388     0.0996051  0.0742625 
H  1.65777    6.40083    1.46239   -0.00984247  0.349399   0.047768  
H  3.01043    5.82843    2.46243   -0.18048    -0.209941   0.155349  
H  2.7895     5.23479    0.808712   0.0918843  -0.006087   0.152291  
H  1.04844    2.03426    3.17985   -0.0416574  -0.190174   0.0335619 
H  0.920244  -0.0448396  1.97082   -0.0707012   0.0689626 -0.0706477 
H  0.921887  -0.213574  -1.80509    0.208745   -0.0833263 -0.376263  
H  1.45869   -1.80882    0.740673   0.0195422   0.254161   0.205626  
H  3.32447   -3.13768   -1.60616   -0.0158779   0.194915   0.0508296 
H  2.96341   -5.16714   -2.87698    0.0939804  -0.152576  -0.144371  
H -1.20367   -5.08212   -1.95304    0.12492     0.0660829 -0.024551  
H -0.84882   -3.04588   -0.616096  -0.112146    0.151199   0.00639363
H  1.51375    2.07314   -1.70848   -0.0505498  -0.060381   0.0703489 
H  1.58297    4.1519    -0.509142   0.100685   -0.106627   0.120097  
36
Energy=-233.712879451 Properties=species:S:1:pos:R:3:forces:R:3
C  5.97786   -3.14125    0.078374   0.0605674    0.269811    0.252705 
N  5.50265   -2.12445    0.996627   0.000324515 -0.358929   -0.190735 
C  6.42877   -1.59354    1.96086   -0.333585    -0.140354    0.374934 
C  4.26355   -1.58035    0.808798  -0.240575     0.193966   -0.0964374
C  3.64766   -1.55953   -0.452422   0.151607     0.0177275   0.160922 
C  2.40271   -1.008     -0.631072  -0.418555     0.416487   -0.0114032
C  1.67054   -0.466176   0.436209   1.1383       0.114376    0.0998226
C  0.397856   0.196894   0.33558   -0.761124    -0.0885505  -0.60208  
C -0.0433412  0.99631   -0.653051   0.701004    -0.0949437   0.162899 
C -1.35721    1.57295   -0.785295  -0.681939    -0.0967739  -0.121278 
C -2.2061     1.86141    0.293929   0.187132    -0.0129895  -0.133726 
C -3.46535    2.37848    0.0869966 -0.053089     0.112914   -0.332321 
C -3.92859    2.58093   -1.21354    0.30008     -0.160145    0.369764 
N -5.24097    3.0874    -1.44265   -0.686436    -0.0181607  -0.060287 
O -5.54073    4.14173   -0.92749    0.0775975    0.151166    0.233376 
O -5.99821    2.42597   -2.12806    0.327373     0.0214571  -0.0797845
C -3.11518    2.29129   -2.29593   -0.244208    -0.0191739  -0.344879 
C -1.85283    1.79938   -2.08422    0.382189     0.110734    0.389036 
C  2.29327   -0.499731   1.6964    -0.412689    -0.0401616  -0.114464 
C  3.54278   -1.02973    1.87574    0.0799548   -0.187791    0.30764  
H  6.36598   -2.66422   -0.810954   0.308855    -0.00632441 -0.515646 
H  5.1891    -3.84409   -0.218466   0.0640957    0.270769    0.251123 
H  6.78314   -3.69588    0.55757   -0.0199057   -0.0339003   0.0222188
H  6.68477   -2.37554    2.67444    0.257879    -0.131215    0.154999 
H  7.35105   -1.19115    1.52957   -0.132566    -0.114784   -0.24461  
H  5.93805   -0.798517   2.52218    0.144154     0.0441755  -0.136769 
H  4.18343   -1.92      -1.31266   -0.00583947  -0.143031   -0.073167 
H  1.99162   -0.974277  -1.63271   -0.0770386   -0.0293119   0.0965312
H -0.289391  -0.117684   1.10073   -0.275951     0.236675    0.359683 
H  0.637056   1.28168   -1.44825    0.0620758   -0.202271   -0.0163642
H -1.87597    1.72102    1.31075    0.130964    -0.0848041  -0.0204258
H -4.09349    2.61407    0.924587  -0.183169     0.0757576   0.120073 
H -3.48844    2.467     -3.29889    0.0633001   -0.0673051   0.115348 
H -1.21315    1.60456   -2.92624    0.0909234   -0.0750981  -0.119214 
H  1.77631   -0.0887794  2.55596   -0.0259143   -0.0322398  -0.0986781
H  3.93624   -1.08428    2.88487    0.024204     0.102241   -0.158805 
36
Energy=-233.35385361 Properties=species:S:1:pos:R:3:forces:R:3
C -2.24868   -4.39835    1.43619   0.512018   -0.160914    0.134551  
N -1.35793   -3.54199    2.19513   0.0377015  -0.645915   -0.00869295
C -0.982203  -3.94634    3.52353  -0.413311    0.175164    0.293356  
C -0.756938  -2.47679    1.58616   0.122654    0.237587   -0.356574  
C -0.540091  -2.4423     0.199716 -0.0272676   0.0173724   0.31284   
C  0.0671217 -1.36771   -0.402411  0.521011    0.653227   -0.118856  
C  0.47364   -0.239954   0.326727  0.114172   -1.48439     1.00779   
C  1.21502    0.901848  -0.152615  0.634133    0.786336   -1.42592   
C  2.43385    0.963522  -0.719873 -0.616656   -0.975848    1.08168   
C  3.11825    2.1073    -1.27548  -0.159588    1.09062    -0.76163   
C  3.3492     3.32206   -0.612504 -0.0921386  -0.435076   -0.026398  
C  3.9381     4.38362   -1.26225   0.204252   -0.0680498  -0.351457  
C  4.27361    4.27293   -2.61212  -0.167332   -0.0732872   0.44633   
N  4.85672    5.37438   -3.30356  -0.0163138   0.4803     -0.346487  
O  5.72064    6.00725   -2.73788   0.0936195   0.0636205   0.268817  
O  4.44447    5.63288   -4.41887   0.0265597  -0.296333    0.0864122 
C  4.04333    3.08924   -3.29253   0.0828352   0.0634286  -0.41847   
C  3.47893    2.02667   -2.63472   0.0705474  -0.184534    0.55705   
C  0.244129  -0.2815     1.71331   0.0663371   0.289203   -0.389115  
C -0.342008  -1.35924    2.32098  -0.348073   -0.131299    0.377705  
H -3.1624    -3.86587    1.21108  -0.355375    0.161971   -0.105813  
H -2.50467   -5.31653    1.97993   0.193693    0.349156   -0.056103  
H -1.76048   -4.66642    0.500508 -0.197264   -0.344157   -0.0801354 
H -1.18427   -5.00815    3.6576    0.124953   -0.0326224  -0.0659555 
H  0.0653033 -3.75021    3.77409  -0.115535    0.0426874  -0.307408  
H -1.61047   -3.41036    4.23483  -0.0212526   0.0679319   0.445173  
H -0.790712  -3.29939   -0.399936 -0.0682245   0.0798977  -0.162249  
H  0.254086  -1.41065   -1.46853  -0.00446225  0.106332    0.0386769 
H  0.587635   1.77534   -0.163336  0.0890045   0.662069    0.122558  
H  3.05226    0.0727008 -0.746861 -0.198598   -0.250846   -0.0910095 
H  3.10613    3.43777    0.431594 -0.141443   -0.141556    0.0322323 
H  4.12763    5.29836   -0.734082  0.0724639   0.221861    0.0282795 
H  4.32228    3.01837   -4.33814  -0.0759309   0.00839633  0.123362  
H  3.32983    1.09938   -3.15824  -0.0895559  -0.133078   -0.0675229 
H  0.544259   0.559882   2.32728  -0.00200779 -0.0232389  -0.109159  
H -0.550119  -1.29784    3.38354   0.144373   -0.176025   -0.107853  
36
Energy=-233.241274919 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73914    0.610574   1.31643   -0.0689132  -0.485602    0.0645109 
N  6.07995   -0.242902   0.346953   0.988196    0.618546    0.233227  
C  6.90752   -1.11552   -0.442037  -0.298118   -0.180791   -0.391251  
C  4.71578   -0.314094   0.321776  -0.296849   -0.025974    0.00563919
C  3.93867   -0.0305608  1.45586    0.260572   -0.262607   -0.168338  
C  2.56796   -0.107373   1.42072   -0.863209    0.0263781  -0.283207  
C  1.87284   -0.441661   0.248624   1.58048     0.759038   -0.605561  
C  0.449088  -0.425054   0.0117812 -1.91015     0.360152    0.446836  
C -0.402357   0.614333  -0.0645552  1.48494     0.558303    1.10997   
C -1.85013    0.701813  -0.135624  -0.931214   -1.55276    -0.9421    
C -2.7723     1.03349    0.868442   0.658528    0.19873    -0.201232  
C -4.12787    0.951644   0.641241   0.0344075  -0.0979954  -0.310239  
C -4.60005    0.491406  -0.588469   0.14255     0.163152    0.357786  
N -6.0013     0.375482  -0.821635  -0.207361   -0.18103    -0.228046  
O -6.75406    0.613784   0.0967581 -0.134575    0.112228    0.239865  
O -6.36797    0.0279193 -1.92863    0.0677346   0.0443478   0.0343149 
C -3.71022    0.144818  -1.59106   -0.164878   -0.0334874  -0.485109  
C -2.36137    0.251169  -1.36837   -0.0969218   0.192816    0.25731   
C  2.66055   -0.715527  -0.883416  -0.327683   -0.134434    0.233015  
C  4.02805   -0.660496  -0.847876   0.400795   -0.0147683  -0.237786  
H  6.27682    1.588      1.3155    -0.134183    0.312072    0.0147067 
H  7.80949    0.730504   1.1062    -0.389616   -0.160398   -0.0987532 
H  6.62061    0.168531   2.30449    0.252142    0.091596    0.387282  
H  6.72546   -0.918437  -1.49762    0.249929   -0.0108315  -0.271398  
H  7.97882   -1.01233   -0.241564  -0.403561    0.199854    0.113829  
H  6.62301   -2.1514    -0.257838   0.0550101  -0.251851    0.0372947 
H  4.42206    0.186097   2.39202    0.00148818  0.112954    0.0706472 
H  2.0168     0.0749464  2.33526   -0.0645422   0.0724403  -0.105108  
H  0.0633927 -1.42534   -0.0742064 -0.504907   -0.344129   -0.0477006 
H -0.0112085  1.62512   -0.0193448  0.530024    0.0806963   0.26461   
H -2.43955    1.39721    1.8274     0.187228   -0.0612571   0.0380719 
H -4.81955    1.23017    1.41301   -0.197408    0.00897731  0.0963    
H -4.09656   -0.199     -2.54429    0.0275246   0.0248666   0.13592   
H -1.67421    0.0102895 -2.15955    0.113893   -0.108481   -0.051003  
H  2.17673   -0.985865  -1.81497   -0.0242583   0.0984065   0.0859393 
H  4.57141   -0.817817  -1.77315   -0.0171016  -0.129155    0.199754  
36
Energy=-233.50703093 Properties=species:S:1:pos:R:3:forces:R:3
C -4.06369   -1.58498   -1.45613    0.106493   -0.266364    0.348326  
N -3.3097    -1.8913    -0.255898   0.11687     0.690108    0.11019   
C -3.79596   -2.90436    0.641924  -0.474995    0.103087   -0.0865355 
C -2.07427   -1.33428   -0.0823062  0.206132    0.05183     0.0215054 
C -1.29301   -0.912537  -1.16959    0.0175774  -0.0802356   0.0776058 
C -0.0512697 -0.355947  -0.98444    0.338995    0.0177242   0.00525797
C  0.487711  -0.151956   0.294869  -0.286827   -0.572394   -0.075017  
C  1.78867    0.39396    0.561986   0.50004     0.674244   -0.272554  
C  2.81115    0.507291  -0.305663   0.553122   -0.381786   -2.4246    
C  4.13262    1.12542   -0.284373  -0.584266    0.290171    2.37088   
C  5.16173    1.2262    -1.2327    -0.749962   -0.197319   -0.0851829 
C  6.34082    1.8713    -0.933595  -0.159618    0.133139    0.317713  
C  6.54082    2.3975     0.343153   0.0110386  -0.136859   -0.363808  
N  7.76842    3.04172    0.673742   0.308224   -0.0776841   0.189089  
O  8.29144    3.73532   -0.170212   0.0890631   0.108497   -0.366102  
O  8.23635    2.84789    1.78016   -0.242925    0.022164    0.0646367 
C  5.54595    2.29899    1.30109    0.0039658   0.0796079   0.558728  
C  4.3639     1.67701    0.990917   0.686393    0.429275   -0.0432915 
C -0.306661  -0.570317   1.37697    0.235207    0.227696    0.0157136 
C -1.53628   -1.14465    1.19662   -0.138811    0.0984869   0.284887  
H -3.81735   -2.30508   -2.22416   -0.0726333  -0.27047    -0.525616  
H -3.85411   -0.578843  -1.84084    0.0359206  -0.244516    0.351171  
H -5.1263    -1.66295   -1.23144   -0.0556325   0.0293189   0.00202167
H -3.63234   -3.89384    0.217189   0.124097   -0.275003   -0.0371929 
H -3.33989   -2.86539    1.63641   -0.0474879   0.0595452  -0.432561  
H -4.87296   -2.78013    0.75412   -0.137898    0.00930811  0.140177  
H -1.63854   -1.08728   -2.17312   -0.0676253   0.0733587  -0.105788  
H  0.531334  -0.0906168 -1.85827   -0.0549172   0.0629667   0.103612  
H  1.87918    0.835436   1.53853    0.00948473 -0.127975    0.363838  
H  2.70672    0.0987408 -1.30512   -0.651733   -0.398651   -0.116233  
H  5.03624    0.834621  -2.22946   -0.127036   -0.14271    -0.0417653 
H  7.10904    1.95855   -1.67782    0.187379    0.0435157  -0.088103  
H  5.71525    2.72503    2.28392    0.0206413  -0.0596572  -0.105637  
H  3.58218    1.62947    1.72768    0.146476    0.0419641   0.0717628 
H  0.0627841 -0.443253   2.38808    0.00846572  0.0449026  -0.0892879 
H -2.12453   -1.38282    2.07603    0.14678    -0.059286   -0.137848  
36
Energy=-233.526893189 Properties=species:S:1:pos:R:3:forces:R:3
C -1.96623   3.72717    -2.93534   0.560537   -0.136189   0.0390867
N -1.22122   2.58147    -3.42016  -0.406719    0.440226  -0.0176676
C -1.05876   2.4275     -4.8412   -0.365704   -0.369158  -0.0365112
C -0.541719  1.7943     -2.53397   0.214695   -0.156947   0.139972 
C -0.110207  2.28197    -1.29042   0.0524516  -0.0156375 -0.140016 
C  0.574274  1.4831     -0.407646  0.174407   -0.205807   0.156027 
C  0.851065  0.136048   -0.686196 -0.288215    0.437948  -0.455039 
C  1.5559   -0.751396    0.194008  0.197227   -0.264931   1.13794  
C  2.10241  -0.433858    1.38212   0.44298     1.48045   -0.342051 
C  2.85166  -1.19453     2.36751  -0.355243   -1.90795   -0.126361 
C  4.21468  -1.14088     2.69591  -0.563934    0.490783  -0.171176 
C  4.76413  -2.03208     3.5902   -0.275655   -0.336714   0.0374231
C  3.97037  -3.034       4.14971   0.240099    0.428632  -0.263733 
N  4.54099  -3.97944     5.05074  -0.0167233  -0.366289   0.486639 
O  5.58173  -4.5141      4.73789   0.257805    0.133224  -0.148879 
O  3.94137  -4.21104     6.08394  -0.121887    0.0713176 -0.189653 
C  2.62544  -3.11671     3.83124  -0.212522   -0.258366   0.481973 
C  2.07736  -2.21185     2.9588    0.295675    0.160117   0.0129591
C  0.407089 -0.344294   -1.93085   0.197867   -0.15103    0.321157 
C -0.257422  0.453873   -2.82287  -0.202787   -0.139108  -0.190864 
H -2.72472   3.99466    -3.658    -0.154912    0.0407821 -0.173931 
H -1.32151   4.59908    -2.76703  -0.057891    0.0480608 -0.0188259
H -2.45374   3.46225    -1.99839  -0.00405732  0.0253392  0.0410122
H -1.91088   2.87422    -5.35168   0.0262835   0.0883056 -0.0226651
H -0.137338  2.86109    -5.24307   0.0385353   0.104571   0.183197 
H -1.06793   1.36356    -5.07761   0.0792041   0.0577612 -0.19238  
H -0.255817  3.31919    -1.04556  -0.099987    0.0855706  0.0658017
H  0.926683  1.92058     0.518539 -0.0848857  -0.0585864 -0.0624179
H  1.56329  -1.77745    -0.128309  0.262421   -0.289243  -0.0990607
H  2.05986   0.593343    1.7282   -0.0804555   0.354766  -0.35088  
H  4.85342  -0.375671    2.28473  -0.0714669   0.0764277 -0.159548 
H  5.80381  -1.96315     3.84701   0.200728   -0.0607171  0.0636469
H  2.02205  -3.89478     4.28584   0.0715532   0.0872799 -0.0551283
H  1.02622  -2.26046     2.73764  -0.106825   -0.046196  -0.127662 
H  0.599484 -1.37604    -2.20186  -0.0249207   0.0521192  0.0882492
H -0.630323  0.00224221 -3.73561   0.182321    0.0991957  0.0893596
36
Energy=-233.753889502 Properties=species:S:1:pos:R:3:forces:R:3
C  6.70447    0.068071   1.55381   -0.305105   0.183515   0.970367   
N  5.76313   -1.03704    1.51796    1.05429    0.0601366  0.263182   
C  6.20877   -2.32293    2.02734   -0.156223   0.446887  -0.166379   
C  4.49315   -0.833276   1.06445   -0.464287   0.63116    0.0149724  
C  3.72228    0.274039   1.47898   -0.583981  -0.437766  -0.2801     
C  2.44197    0.4555     0.997581   0.256671  -0.569896   0.000621966
C  1.85496   -0.416911   0.0572209  0.441863   0.227599   0.328655   
C  0.525446  -0.245452  -0.448487  -0.421336  -0.43781   -0.523066   
C -0.331689   0.771888  -0.22997    0.121677  -0.0585498  0.230556   
C -1.69093    0.921209  -0.696029   0.143604  -0.448785  -0.228091   
C -2.40513   -0.12103   -1.31495   -0.420613  -0.242343  -0.300881   
C -3.65766    0.0999465 -1.88425    0.602745  -0.160211   0.725224   
C -4.20844    1.36958   -1.78278   -0.321235   0.446624  -0.342066   
N -5.46327    1.64698   -2.42082   -0.307883  -0.451897  -0.345845   
O -6.001      0.773629  -3.09536    0.511814   0.2535     0.451061   
O -5.93889    2.75317   -2.27142   -0.0720063  0.281254   0.0853297  
C -3.55141    2.41975   -1.12868    0.0733825 -0.307761  -0.0447193  
C -2.32401    2.16207   -0.564333   0.228497   0.739313   0.141778   
C  2.63489   -1.51444   -0.352824   0.013293   0.52554    0.249756   
C  3.9124    -1.69465    0.139195  -0.444018  -0.532062  -0.528745   
H  7.39997   -0.0149044  0.739769   0.612602  -0.257511  -0.394725   
H  7.28061    0.175708   2.51399   -0.606423  -0.361232  -0.680536   
H  6.16739    0.99825    1.38447   -0.0922761  0.040878   0.123711   
H  5.49837   -3.09232    1.74827    0.0350849 -0.127597  -0.281374   
H  7.2255    -2.58462    1.68107   -0.492499   0.178526   0.185735   
H  6.15308   -2.26665    3.11702    0.462282  -0.117534   0.197778   
H  4.01848    0.939439   2.26528    0.504645   0.0940273  0.0774283  
H  1.87048    1.23065    1.46105   -0.300528   0.361332  -0.107662   
H  0.216074  -1.04309   -1.11924   -0.0636458 -0.0258583  0.109277   
H  0.0546703  1.58675    0.351923  -0.112613   0.365138   0.232355   
H -1.98514   -1.12597   -1.34364   -0.0695554  0.358272  -0.0652064  
H -4.24876   -0.691144  -2.32972    0.22353    0.102727  -0.0377629  
H -3.98903    3.41196   -1.10082   -0.0299131 -0.281819   0.0481643  
H -1.8025     2.97187   -0.0403008 -0.180783  -0.361799  -0.254275   
H  2.22348   -2.19489   -1.08219    0.0797052 -0.0770116 -0.0132911  
H  4.47971   -2.52749   -0.253156   0.0792406 -0.0389884  0.158772   
36
Energy=-233.535479179 Properties=species:S:1:pos:R:3:forces:R:3
C  5.18176    0.244346    4.07042     0.0984843    0.107093   -0.649509  
N  3.84291    0.806597    4.09667     1.51522      0.0826632   0.60745   
C  3.46475    1.61992     5.2402     -0.321703    -0.152038   -0.514675  
C  3.02631    0.620383    3.02032     0.0388755   -0.0545265  -0.79517   
C  3.48446    0.799137    1.69731    -0.75689      0.0165526  -0.0809895 
C  2.63494    0.59757     0.628866   -0.273597     0.0475494   0.51267   
C  1.29847    0.176621    0.791978    0.558328     0.0600142   0.328855  
C  0.397601  -0.0451954  -0.299913   -0.637471    -0.115541   -0.0246817 
C  0.692805  -0.215865   -1.60419    -0.342502     0.044809    0.651631  
C -0.268082  -0.398882   -2.67027     0.0621702    0.0198419  -0.00773291
C -1.64643   -0.630775   -2.50958    -0.32463     -0.00489695 -0.00430228
C -2.46162   -0.925405   -3.60064     0.456102     0.691766    0.384321  
C -1.88669   -0.936942   -4.86356     0.428758    -0.42103    -0.590645  
N -2.68129   -1.31408    -5.99718     0.0392218   -0.287499   -0.746098  
O -2.18384   -2.00413    -6.8822      0.0751249    0.510686    0.755602  
O -3.82587   -0.91336    -6.03647    -0.261738     0.0368069   0.233862  
C -0.52914   -0.659702   -5.06986    -0.253025    -0.187798    0.188102  
C  0.242467  -0.357153   -3.97237     0.611678    -0.177054   -0.437728  
C  0.854322  -0.00350906  2.11534     0.461255     0.121758   -0.335351  
C  1.70737    0.207953    3.18033    -0.803655    -0.177847    0.0589305 
H  5.70486    0.537203    4.96141     0.303704     0.328928    0.261358  
H  5.81215    0.506927    3.17647    -0.692761    -0.0253908   0.694668  
H  5.11019   -0.839633    4.11758     0.000386471 -0.331085   -0.220137  
H  2.60051    1.17153     5.71619    -0.101526    -0.180924    0.524428  
H  4.28707    1.7528      5.96699    -0.504648    -0.119994   -0.596697  
H  3.10959    2.57654     4.84979     0.243616     0.314973    0.230996  
H  4.44044    1.21844     1.4543      0.379093    -0.0903557   0.315528  
H  3.00758    0.887896   -0.329843   -0.00832235  -0.14053    -0.489795  
H -0.645045  -0.101476    0.00269111  0.0521917    0.08938    -0.0309398 
H  1.73872   -0.258519   -1.84106     0.178276     0.140704   -0.460526  
H -2.09658   -0.568647   -1.51931     0.175383    -0.18074    -0.297653  
H -3.53215   -1.06685    -3.51338     0.202657    -0.104869    0.112808  
H -0.0995633 -0.716172   -6.06437    -0.199886     0.100389    0.156109  
H  1.30462   -0.128045   -4.11972    -0.47468     -0.110165    0.0933378 
H -0.158277  -0.338954    2.27769    -0.00597716  -0.00354133  0.108784  
H  1.32211    0.00306795  4.16977     0.0824864    0.151911    0.0631913 
36
Energy=-232.972608146 Properties=species:S:1:pos:R:3:forces:R:3
C -2.6677    2.43995    3.38468   -0.257054  -0.150467   0.164466 
N -2.90594   1.59707    2.22577   -0.515032   0.347649   0.83341  
C -4.27474   1.31977    1.82167    0.774981  -0.516218   0.173752 
C -1.83075   1.16448    1.50685    1.01963    0.25861   -0.473886 
C -0.788678  2.03706    1.12617   -0.153467  -0.647435  -0.374701 
C  0.288904  1.56755    0.403502  -0.153294  -0.737318  -0.140551 
C  0.425551  0.211073   0.0412275 -1.14682    0.637881   1.01102  
C  1.52473  -0.350933  -0.688822   1.15727   -0.294843  -0.705843 
C  2.8356   -0.321326  -0.375541  -2.18581   -1.06163   -0.290061 
C  3.84601  -0.970231  -1.21039    0.944842   0.321408  -0.0104723
C  3.94107  -2.27938   -1.71685   -0.441262   0.174606   0.18028  
C  5.10326  -2.73076   -2.33922   -0.392584   0.673215  -0.265616 
C  6.15395  -1.83721   -2.49167    0.100555   0.381904   0.206879 
N  7.391    -2.28792   -3.06197    0.756775  -0.601142  -1.0597   
O  7.42024  -2.62225   -4.24276   -0.454908   0.279832   0.909587 
O  8.36395  -2.3323    -2.33839   -0.192497   0.237489   0.151785 
C  6.07805  -0.510754  -2.04767    0.140371  -0.504061  -0.12765  
C  4.91024  -0.0945978 -1.45234    0.477962   0.376028   0.246262 
C -0.616931 -0.650601   0.430768   0.31484    0.633104  -0.0897846
C -1.6965   -0.17254    1.14672    0.0526874 -0.637445  -0.169144 
H -2.50162   3.45308    3.06964    0.355735   0.775133  -0.0648192
H -1.83036   2.1308     4.06934   -0.654656  -0.0806557 -0.965124 
H -3.58287   2.46361    3.97142   -0.0725211 -0.165759   0.173992 
H -4.7658    0.793318   2.63174   -0.477849   0.0894338  0.329057 
H -4.85139   2.21721    1.53154    0.384098  -0.307989   0.0909343
H -4.21506   0.594661   1.0066    -0.158916   0.385079  -0.185606 
H -0.833549  3.10078    1.24965   -0.25172    0.172832   0.417618 
H  0.963725  2.30767    0.0305103  0.583709   0.0489888 -0.0843606
H  1.22777  -0.84347   -1.61136    0.0779277 -0.0841879 -0.0165282
H  3.07217   0.0791445  0.591685   0.601304   0.297464  -0.0405342
H  3.09115  -2.95644   -1.6371     0.255027   0.179278   0.174855 
H  5.19073  -3.71839   -2.7758    -0.121381   0.0884385  0.243844 
H  6.93069   0.152911  -2.14435   -0.172523  -0.142413  -0.121653 
H  4.83269   0.943875  -1.10894    0.0276463 -0.500576  -0.12337  
H -0.53922  -1.69794    0.183222  -0.0780953 -0.0352738  0.0220079
H -2.4389   -0.893349   1.46085   -0.144979   0.109035  -0.0203386
36
Energy=-233.280873915 Properties=species:S:1:pos:R:3:forces:R:3
C -1.28714    5.09575   1.48505    0.561034    0.577046    0.644005  
N -0.12021    4.71438   0.709393  -0.107562    1.11815    -0.267289  
C  0.641693   5.7389    0.0141344 -0.903802    0.0252073  -0.00579986
C  0.280998   3.4112    0.681132  -0.0998562  -0.815518    0.674663  
C  0.378433   2.6356    1.85636    0.387478   -0.402773   -0.631242  
C  0.782235   1.31767   1.79408    0.54734    -0.158812   -0.594063  
C  1.08098    0.673185  0.575327  -0.103295    0.909648   -1.22985   
C  1.56718   -0.666396  0.37313    0.294812   -1.21701     1.5022    
C  1.44395   -1.52449  -0.659292  -0.416528    0.768159   -0.36106   
C  1.79651   -2.9206   -0.802175   0.477548   -0.151087    1.01552   
C  1.75036   -3.77833   0.312098   0.174937   -0.456775    0.260201  
C  2.26352   -5.07236   0.249606  -0.706567    0.448741   -0.247931  
C  2.78064   -5.51416  -0.959949   0.642717   -0.0777212  -0.553182  
N  3.38814   -6.81177  -1.03654    0.40143    -0.406852   -0.46789   
O  4.27165   -7.01813  -1.8634    -0.61926     0.496377    0.368797  
O  2.98211   -7.66579  -0.276294  -0.10068    -0.053226    0.302973  
C  2.79657   -4.70813  -2.10557   -0.0359188  -0.00506535  0.388577  
C  2.26731   -3.44221  -2.01219    0.0615483   0.537481   -0.63758   
C  0.975222   1.45487  -0.590336  -0.477828    0.33317     0.546988  
C  0.578511   2.77559  -0.520036   0.176835   -0.348484   -0.704544  
H -2.17861    4.68705   1.04742   -0.572468   -0.0942229  -0.485998  
H -1.4264     6.20318   1.62531    0.43437    -1.06523    -0.334863  
H -1.21345    4.64425   2.4715    -0.00693133  0.134411    0.306741  
H  1.46824    6.07557   0.628944   0.540275   -0.107208    0.0817562 
H  0.999224   5.42039  -0.982272  -0.242426    0.187639    0.5797    
H -0.0314856  6.59693  -0.0513933  0.147057    0.0109832  -0.520923  
H  0.282299   3.04285   2.84311   -0.320514    0.340706    0.0791014 
H  0.968996   0.838004  2.73073   -0.0727069  -0.531223    0.273401  
H  2.08262   -1.00851   1.26707   -0.0711219  -0.45264     0.116863  
H  1.02446   -1.11238  -1.5571    -0.294529    0.121659   -0.455816  
H  1.29555   -3.43808   1.24189    0.259499    0.0190701  -0.278802  
H  2.20415   -5.7689    1.07724    0.0975186   0.213914   -0.03443   
H  3.24441   -5.06685  -3.02619   -0.173311   -0.0327141   0.211914  
H  2.26375   -2.80354  -2.90351    0.0156497  -0.222932    0.405879  
H  1.18231    0.990922 -1.54223    0.0258803   0.195586   -0.0131839 
H  0.466716   3.30797  -1.45463    0.0793767   0.161546    0.0651766 
36
Energy=-233.490769175 Properties=species:S:1:pos:R:3:forces:R:3
C  7.05345   0.500015  -0.0696253   0.412199  -0.181656  -0.897448  
N  5.92154   1.23923   -0.599862    1.00585    0.616023  -0.15956   
C  6.18685   2.47747   -1.31261    -0.0072549 -0.426707   0.283648  
C  4.65856   0.745667  -0.453814   -0.222775  -0.870894   0.108877  
C  4.34937  -0.603991  -0.727746   -0.729089   0.360287   0.0966551 
C  3.06255  -1.07454   -0.564845   -0.411324   0.498978  -0.0344068 
C  2.01191  -0.260489  -0.0921563  -0.0587149  1.47313   -0.185822  
C  0.619739 -0.60819    0.0268734  -0.0176782 -1.93266   -0.0403833 
C -0.483231  0.0956639  0.351613    0.491967   0.480267   0.152759  
C -1.83869  -0.347234   0.587037    0.254926  -0.789713  -0.219195  
C -2.12531  -1.68341    0.921545   -0.356457  -0.48065    0.0464252 
C -3.43789  -2.14712    0.983713    0.711364   0.438553   0.302278  
C -4.46398  -1.24165    0.753744   -0.529846   0.0398477 -0.341054  
N -5.82201  -1.70448    0.739304   -0.208741  -0.632864  -0.0326059 
O -6.04709  -2.90724    0.641471    0.478944   0.598387   0.115032  
O -6.70121  -0.871743   0.815177   -0.131134   0.275792   0.00127138
C -4.22047   0.10826    0.469449    0.172119  -0.276466   0.136718  
C -2.91361   0.534988   0.431839    0.0379443  0.751374  -0.285622  
C  2.33315   1.08199    0.182721    0.73385   -0.272693  -0.0842599 
C  3.6212    1.54844    0.00962411 -0.699216   0.540709   0.304191  
H  7.04852   0.526027   1.00395     0.0922619  0.271294   0.693778  
H  8.06073   0.841081  -0.436396   -1.19196   -0.0437934  0.156193  
H  6.94213  -0.54828   -0.336164    0.179333  -0.194697  -0.156641  
H  5.26242   2.88348   -1.70643    -0.196357   0.144302   0.233136  
H  6.70515   3.22354   -0.682637   -0.170027  -0.295349  -0.317733  
H  6.77669   2.20906   -2.19222     0.387912   0.266736   0.0328525 
H  5.03476  -1.28512   -1.1915      0.459946   0.0292537  0.0999842 
H  2.87384  -2.06293   -0.925057   -0.307529  -0.480058   0.116537  
H  0.510489 -1.67093   -0.174378   -0.381879  -0.187039   0.100874  
H -0.347515  1.15687    0.437031   -0.161272   0.459389   0.098792  
H -1.31334  -2.37298    1.1503     -0.210658   0.239497  -0.181999  
H -3.69077  -3.15824    1.27926     0.134049   0.105329  -0.17839   
H -5.04176   0.783454   0.254098    0.117442  -0.19192    0.17111   
H -2.70814   1.59115    0.22049    -0.0470925 -0.465532   0.0365033 
H  1.55752   1.73046    0.559699    0.21095    0.0888844 -0.0144025 
H  3.81588   2.57538    0.286883    0.157937   0.0446582 -0.15809   
36
Energy=-232.924865704 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74782   -1.22377     1.34726     0.27495     0.232571   0.0650168 
N  6.08071   -0.2854      0.461435    0.898439   -0.0959543  0.43217   
C  6.88093    0.640565   -0.323541   -0.729672    0.1246     0.630026  
C  4.72512   -0.364771    0.334458   -0.79498    -0.677429  -0.103487  
C  4.06591   -1.59693     0.135844   -0.466884    0.624856  -0.138326  
C  2.6921    -1.64484     0.0165984  -0.367539    0.63865   -0.149828  
C  1.88179   -0.494667    0.118861    0.692276    1.4179    -0.0293084 
C  0.458489  -0.40251    -0.0784595  -1.50598    -1.45955   -0.360156  
C -0.410197   0.628146   -0.0552087   0.691077    1.16344   -0.794918  
C -1.84816    0.862977   -0.340317   -0.0305711  -1.92832    0.822571  
C -2.6782     1.31748     0.700785   -0.260666    0.268858   0.0780393 
C -4.05869    1.13284     0.657238    0.612391    0.661216  -0.449054  
C -4.60361    0.529307   -0.467239   -0.196393   -0.679553  -0.479687  
N -6.01095    0.252966   -0.508846   -0.52237    -0.401678  -0.409469  
O -6.43154   -0.633748   -1.24623     0.624648    0.528367   0.340738  
O -6.73578    0.931731    0.188351   -0.0143398   0.140508   0.246745  
C -3.81577    0.110552   -1.5472     -0.133456    0.281922   0.305052  
C -2.45878    0.322971   -1.4776      0.510345   -0.450308  -0.506911  
C  2.54965    0.727464    0.322198    0.556754   -0.558731   0.15318   
C  3.92541    0.769336    0.432384   -0.505156    0.683989   0.0551184 
H  6.79593   -2.19158     0.884347   -0.0635721  -0.812734  -0.0961898 
H  6.31535   -1.33625     2.37963     0.00963262  0.397344  -1.07363   
H  7.78047   -0.900602    1.45481     0.073137    0.152357   0.158527  
H  7.50464    1.20845     0.356909    0.534002    0.0692526  0.0571511 
H  7.49408    0.159116   -1.10735    -0.356337    0.0740141  0.334274  
H  6.18327    1.36865    -0.744085    0.181307   -0.22407   -0.374446  
H  4.57903   -2.51638    -0.0643843   0.434731   -0.0670261  0.23673   
H  2.27747   -2.58644    -0.272778   -0.472252   -0.349906   0.0965337 
H  0.0657932 -1.40192    -0.248207   -0.478633   -0.075765   0.00892118
H  0.0306044  1.60463     0.00833004  0.448816    0.5633     0.55978   
H -2.24439    1.83584     1.55532    -0.0300928  -0.363534  -0.156152  
H -4.72651    1.50883     1.42295     0.198869   -0.17682    0.00987336
H -4.2658    -0.395013   -2.39494     0.00118853  0.215707   0.17115   
H -1.83064    0.00954954 -2.31996    -0.206882    0.0688881  0.443602  
H  1.96075    1.62632     0.419598    0.21758     0.0286116  0.0228808 
H  4.37513    1.73073     0.639417    0.175637   -0.0149731 -0.10652   
36
Energy=-233.362565254 Properties=species:S:1:pos:R:3:forces:R:3
C  6.33031   -1.66918   -1.86033     0.373974   0.216171    0.945831  
N  5.26496   -2.437     -1.24052     1.1778    -0.269796   -0.494926  
C  5.5334    -3.83061   -0.92846    -0.166873   0.437699   -0.0436546 
C  4.08525   -1.83002   -0.9244     -0.239238   0.733299    0.233975  
C  4.0419    -0.577805  -0.274571   -0.710889  -0.276761    0.139481  
C  2.83203    0.0131316  0.026891   -0.0201899 -0.669371   -0.0636829 
C  1.59577   -0.570812  -0.320443    0.791939   0.0220707   0.051214  
C  0.333536   0.0276274 -0.00190823 -1.1442     0.0742074   0.020548  
C  0.0871238  1.17621    0.659493    0.816994   0.130757    0.169537  
C -1.14547    1.82245    1.05704    -0.829704  -0.769122   -0.300009  
C -2.26584    1.04523    1.40364    -0.411483  -0.0227925  -0.0155889 
C -3.51646    1.62758    1.60003     0.609469   0.122217    0.412577  
C -3.62074    3.00713    1.49236     0.276536   0.32662    -0.20489   
N -4.90582    3.63321    1.61592    -1.19035    0.348458    0.773005  
O -5.41261    3.74766    2.7281      0.699869  -0.317922   -0.708369  
O -5.44871    4.01448    0.599996    0.315453  -0.00997395 -0.0886828 
C -2.51783    3.82001    1.20046    -0.396943  -0.389875    0.0443523 
C -1.29562    3.21331    1.02864     0.743568   0.293795   -0.28775   
C  1.65147   -1.81676   -0.97274     0.252895   0.585196    0.127102  
C  2.86555   -2.40647   -1.26405    -0.739041  -0.301689   -0.126913  
H  6.37191   -1.8805    -2.91241     0.171574  -0.386224   -0.658895  
H  7.35283   -1.82503   -1.41804    -0.964645  -0.0887102  -0.169184  
H  6.09539   -0.610182  -1.78494     0.0219832  0.0630793   0.144699  
H  4.59746   -4.3731    -0.86326    -0.113164  -0.177911   -0.25446   
H  6.21101   -4.30561   -1.66148    -0.365035   0.340423    0.384163  
H  5.94721   -3.85563    0.0823875   0.463049  -0.263777    0.00746504
H  4.90675   -0.0924431  0.131902    0.46493   -0.0617869  -0.232798  
H  2.87506    0.886136   0.641938   -0.183737   0.452453    0.0199614 
H -0.512161  -0.529066  -0.397807   -0.0949631 -0.0300698   0.177649  
H  0.953153   1.7452     0.938965    0.384806   0.312372    0.126173  
H -2.16121   -0.0312221  1.53569     0.0106822  0.323851   -0.200279  
H -4.38687    1.06102    1.90833     0.183294  -0.0534458  -0.170069  
H -2.63827    4.89163    1.08257     0.0195681 -0.218319    0.141885  
H -0.421393   3.83793    0.809681   -0.35629   -0.302449    0.050507  
H  0.725445  -2.28638   -1.2663      0.0226596 -0.100338   -0.0410697 
H  2.84294   -3.33849   -1.81198     0.125703  -0.0723365   0.0910951 
36
Energy=-232.957475261 Properties=species:S:1:pos:R:3:forces:R:3
C  1.52826    5.88331   0.48681    0.198613    0.3771     0.721418  
N  1.98837    4.7296    1.2398     0.264821    0.892065  -0.0553762 
C  2.70138    4.91898   2.4922    -0.096217    0.546428  -0.696952  
C  1.71609    3.47856   0.769891  -0.580055   -0.679581  -0.635167  
C  0.428082   3.11454   0.321868   0.525643   -0.544209   0.160192  
C  0.185679   1.84202  -0.153319   0.622645   -0.425346   0.106581  
C  1.19703    0.863292 -0.24933    0.518085    0.964244   1.65045   
C  0.981349  -0.5093   -0.620711  -0.735367   -1.52453   -1.37136   
C  1.10335   -1.67931   0.0377642  0.412129    1.18816    0.786207  
C  0.934052  -3.06402  -0.356095  -0.182727   -0.11418   -1.44112   
C  1.41637   -3.4838   -1.60932   -0.0668413  -0.23095   -0.247233  
C  1.09125   -4.73641  -2.12606    0.366923    0.0832504  0.616057  
C  0.315135  -5.58428  -1.34864   -0.551523    0.294038   0.257673  
N -0.0999772 -6.84841  -1.88563   -0.846086   -1.05322   -0.57534   
O -1.22678   -6.96448  -2.35862    0.878512    0.546509   0.534182  
O  0.69303   -7.76534  -1.83491    0.164985    0.203117   0.0327703 
C -0.140371  -5.2228   -0.0741884  0.199622   -0.108601  -0.566768  
C  0.212775  -3.98541   0.411146  -0.204502    0.572989   0.681891  
C  2.47841    1.23925   0.195321  -0.65084     0.137208  -0.0755408 
C  2.7122     2.51184   0.677449   0.511508   -0.418496  -0.104053  
H  0.894649   5.57759  -0.324573   0.00899374 -0.301326  -0.439967  
H  2.33331    6.55813   0.0843487 -0.34379    -0.798021   0.40923   
H  0.895997   6.4774    1.1423    -0.101066    0.455796   0.141469  
H  2.17902    4.42594   3.30372   -0.00066067 -0.45771    0.133908  
H  3.75387    4.58433   2.44348   -0.413641    0.246254   0.0877603 
H  2.62467    5.98644   2.71204    0.453261   -0.0561456  0.00432893
H -0.437905   3.73377   0.445902   0.0508118   0.503981  -0.0191721 
H -0.837627   1.5964   -0.339828  -0.315504   -0.318233  -0.357256  
H  0.625855  -0.532229 -1.64782   -0.125463   -0.442729  -0.237634  
H  1.35423   -1.60167   1.07839    0.146686    0.172304   0.606792  
H  2.06719   -2.82955  -2.18857   -0.337845   -0.0838401  0.16585   
H  1.48151   -5.10318  -3.06779   -0.0960188   0.240583   0.0597442 
H -0.779389  -5.89099   0.493228   0.229335    0.0861291 -0.0922431 
H -0.1281    -3.6928    1.41142    0.12064    -0.0641683 -0.450001  
H  3.28003    0.520595  0.123383   0.0455991   0.0142135  0.0690951 
H  3.72844    2.7556    0.955337  -0.0706679   0.0969134  0.139591  
36
Energy=-233.340538446 Properties=species:S:1:pos:R:3:forces:R:3
C -1.01412   -4.77867   -2.53198    0.152071  -0.198726   -0.745268 
N  0.224722  -4.02155   -2.57262   -0.505665  -1.52762    -0.0361034
C  1.27263   -4.47272   -3.47267   -0.223379   0.3045      0.316903 
C  0.348474  -2.90397   -1.80077   -0.33773    0.628553    0.372891 
C -0.660945  -1.91882   -1.74822    0.648987   0.193605    0.271133 
C -0.508295  -0.801593  -0.952996   0.613223  -0.0425345   0.289345 
C  0.62517   -0.600652  -0.137622   0.990346  -0.63466    -1.20529  
C  0.910172   0.58802    0.621426  -1.16077    0.902133    0.998668 
C  1.98117    1.40192    0.710531  -0.0744866 -0.94174    -0.270375 
C  2.19157    2.53732    1.57873   -0.560756   0.0372312   0.315581 
C  1.36006    2.8103     2.68031   -0.172954   0.241552    0.348023 
C  1.49037    3.99091    3.40897    0.238963  -0.680756   -0.292128 
C  2.49825    4.87447    3.04964    0.0159342  0.511374   -0.241167 
N  2.60979    6.13068    3.73387   -0.443115   0.632751    0.360779 
O  1.59074    6.73257    4.05968    0.416078  -0.777225   -0.25805  
O  3.72568    6.55327    3.95385    0.257622  -0.0482837  -0.147615 
C  3.37938    4.61393    1.99224   -0.220275  -0.0831487   0.340779 
C  3.23216    3.43181    1.305      0.384529   0.00601559 -0.671464 
C  1.62264   -1.59204   -0.194173  -0.484223   0.0551432  -0.335063 
C  1.46717   -2.70359   -0.998468   0.595864   0.131446    0.504097 
H -1.69928   -4.34744   -1.82638   -0.0706076  0.137092    0.529873 
H -0.907439  -5.87632   -2.31006    0.328205   0.975647   -0.0847949
H -1.49607   -4.6828    -3.50197   -0.256251  -0.279687   -0.384826 
H  2.23473   -4.34912   -2.98934    0.269212  -0.298849    0.122889 
H  1.13104   -5.51871   -3.80124   -0.0264346  0.676315    0.266513 
H  1.28828   -3.78042   -4.31775   -0.0399309 -0.262778   -0.436461 
H -1.51176   -1.90883   -2.39997   -0.19237   -0.450198   -0.152869 
H -1.2436    -0.0351721 -1.07218   -0.269025   0.395327    0.299431 
H  0.0313575  0.8282     1.21459   -0.022194   0.395885    0.212798 
H  2.78351    1.18847    0.0304257  0.446192  -0.0257252  -0.1827   
H  0.605571   2.0857     2.98498    0.196122   0.252781   -0.182058 
H  0.893454   4.20915    4.28631   -0.063328  -0.0658229  -0.248611 
H  4.13163    5.34235    1.70887   -0.101532  -0.163721    0.203259 
H  3.9211     3.20972    0.481344  -0.349867   0.0911464   0.313516 
H  2.49748   -1.4786     0.42713    0.0403327 -0.0490828  -0.0362832
H  2.24465   -3.45417   -0.959113  -0.0187902 -0.0379351  -0.155348 
36
Energy=-232.802901318 Properties=species:S:1:pos:R:3:forces:R:3
C  6.05158  -2.96234    0.233448   0.197263   0.12949     -0.20206   
N  5.19427  -2.6755    -0.903648   0.689453   0.279767     0.0799166 
C  5.56397  -3.10026   -2.24389    0.608465   0.238069     0.775122  
C  4.00672  -2.04449   -0.676504  -0.989803   0.218088     0.663156  
C  3.13583  -2.44528    0.359413  -0.213368   0.383782    -0.69244   
C  1.94346  -1.7828     0.567374  -0.359578   0.561911    -0.700824  
C  1.55053  -0.669055  -0.204077   2.00814   -0.327284    -0.394479  
C  0.340779  0.0957148 -0.0793836 -2.37675    0.870167     0.966772  
C  0.12671   1.26056    0.564609   1.49156   -0.353704    -0.280005  
C -1.03355   2.09011    0.859526  -1.51889   -0.857503    -0.403333  
C -2.07023   1.52218    1.62254   -0.346491   0.0674379    0.0574001 
C -3.3174    2.13642    1.7176     0.587992   0.214689     0.168374  
C -3.49832   3.35404    1.07707    0.113075   0.377018    -0.427096  
N -4.79046   3.97768    1.08948   -0.756152   0.88969      0.40599   
O -4.89444   5.1375     1.47793    0.537069  -0.803391    -0.381458  
O -5.7395    3.31525    0.725211   0.138183  -0.250664     0.0269523 
C -2.47457   3.97677    0.351443  -0.275696  -0.190389     0.501263  
C -1.25172   3.3503     0.291912   0.815202   0.0271597   -0.498454  
C  2.42924  -0.275215  -1.2306    -0.0629629 -0.363626     0.699275  
C  3.61709  -0.947792  -1.43858   -0.142573   0.449957    -0.378796  
H  5.81524  -3.93254    0.628574  -0.199404  -0.639916     0.582551  
H  6.04141  -2.21548    1.07461   -0.378824  -0.457237    -1.07038   
H  7.07364  -3.03691   -0.130129   0.223247   0.191347     0.00241054
H  5.03575  -4.00805   -2.51113   -0.447949  -0.15345     -0.241626  
H  5.4092   -2.31754   -3.00907    0.11962   -0.415469     0.448173  
H  6.61378  -3.39375   -2.17007    0.0709235  0.279434    -0.417786  
H  3.27499  -3.33757    0.936673   0.493828  -0.12221      0.113915  
H  1.27451  -2.22801    1.27204   -0.374897   0.191457     0.442927  
H -0.507009 -0.393213  -0.552725  -0.284416   0.00316954   0.112147  
H  1.00607   1.76007    0.923884   0.727732   0.075764     0.27883   
H -1.90062   0.591511   2.1631    -0.0261774  0.199621    -0.334069  
H -4.12021   1.74507    2.33079    0.15001   -0.124036    -0.185752  
H -2.65807   4.9088    -0.172428   0.0360915 -0.140065     0.237217  
H -0.437916  3.83092   -0.264055  -0.339332  -0.290295     0.163434  
H  2.16791   0.581832  -1.83177    0.052541   0.000480701 -0.0630341 
H  4.27276  -0.565305  -2.20877    0.0328708 -0.15926     -0.0542267 
36
Energy=-233.212423803 Properties=species:S:1:pos:R:3:forces:R:3
C -5.66018  -0.686521 -3.3619     0.356271   0.51203    0.296279   
N -5.58963  -0.806548 -1.92946   -2.77975   -0.996074  -1.26491    
C -6.79915  -1.04603  -1.17931    0.62274   -0.573506   0.622805   
C -4.40613  -0.653135 -1.29361    1.49544   -0.204043   1.19394    
C -3.89548   0.621541 -1.06184   -0.447791   0.185863   0.19877    
C -2.67315   0.773012 -0.459516   0.264614   0.179546  -0.0681855  
C -1.91284  -0.316358 -0.0488503 -0.049443  -0.417117   0.280695   
C -0.610366 -0.251964  0.547754   0.539188   0.723131  -0.0244989  
C  0.215465  0.823764  0.551914  -0.619711  -0.280999  -0.609064   
C  1.54863   0.867765  1.06565    0.483099  -0.315103   0.520358   
C  2.12594  -0.188213  1.80853   -0.489498  -0.154003  -0.353472   
C  3.37898  -0.10519   2.34295   -0.0835483  0.327856  -0.192448   
C  4.13063   1.04008   2.12414   -0.134905   0.351814  -0.306425   
N  5.44827   1.10527   2.64446    0.177749  -0.35743    0.7955     
O  5.7683    0.251683  3.46272   -0.0260627  0.168679  -0.302251   
O  6.17759   2.00689   2.2957     0.132065   0.272968  -0.240884   
C  3.62371   2.09737   1.36833   -0.17517   -0.381438  -0.199153   
C  2.33622   1.99922   0.849422   0.685886   0.711308  -0.000606801
C -2.49286  -1.58114  -0.172205   0.538919  -0.641793   0.309508   
C -3.69191  -1.75667  -0.77458   -1.01348    0.484914  -1.08201    
H -5.03315  -1.42455  -3.83353    0.0687329 -0.734264  -0.356923   
H -5.18354   0.247994 -3.56344    0.171121   1.04781   -0.80826    
H -6.66536  -0.696605 -3.78551    0.171769  -0.0876152  0.401195   
H -7.6702   -1.36898  -1.75844    0.477753   0.322715  -0.0989087  
H -6.5842   -1.82723  -0.44421   -0.183147  -0.229032   0.125232   
H -6.99191  -0.150619 -0.602095  -0.640059   0.384842   0.156553   
H -4.55635   1.47705  -1.22709    0.48314   -0.226474  -0.31177    
H -2.28241   1.7514   -0.298954   0.119205   0.535335   0.12266    
H -0.268228 -1.17794   0.970692   0.0487928 -0.190655   0.156898   
H -0.112845  1.7179    0.0236716  0.0732877 -0.0903786  0.23345    
H  1.59255  -1.11997   1.90375   -0.144741   0.042588   0.163088   
H  3.82199  -0.885292  2.91269    0.117321  -0.530514   0.270749   
H  4.31239   2.91256   1.19112   -0.352205   0.169716  -0.0948981  
H  1.94681   2.81891   0.242973   0.0968063 -0.241285   0.243125   
H -2.0109   -2.49447   0.173247   0.285028   0.403176   0.0544411  
H -4.05065  -2.74724  -0.984945  -0.269415  -0.172566   0.169421   
36
Energy=-232.029827205 Properties=species:S:1:pos:R:3:forces:R:3
C -6.86336  -0.893595  -0.266748  -0.587102   0.414097    0.888522 
N -6.05214   0.0974197  0.395605  -0.821402   0.513975   -0.0479762
C -6.6009    1.18499    1.17167    0.129645   0.00110729 -0.897667 
C -4.71269   0.0093244  0.232363   2.32458    0.0651701   0.316321 
C -4.12301   0.427667  -0.957825  -0.382682   0.363053    0.234974 
C -2.77063   0.293235  -1.139      1.2722    -0.211516   -0.0292065
C -1.94415  -0.241587  -0.156983  -0.208656   0.203568    2.08832  
C -0.506083 -0.472542   0.0494146  1.58767    1.33902    -2.6293   
C  0.454699  0.484281   0.0738142 -2.37091   -0.0821824  -0.485082 
C  1.86246   0.348465  -0.143006   1.79312   -0.992834    0.0784211
C  2.40122  -0.149706  -1.35206   -1.05613    0.353304    0.302036 
C  3.73505  -0.389703  -1.51297    0.479373   0.147763    0.544321 
C  4.6021   -0.10472   -0.468218  -0.828433  -0.0488305   0.581964 
N  5.98969  -0.341596  -0.642852   1.46822    0.546193   -0.449554 
O  6.68358   0.649758  -0.833474  -0.391206  -0.38705     0.266488 
O  6.42154  -1.47295   -0.644594  -0.376088  -0.028038    0.06637  
C  4.12863   0.42192    0.733678   0.107196   0.12607    -0.609722 
C  2.76239   0.640317   0.882752   0.463649   0.224879    0.336739 
C -2.52928  -0.538312   1.07626   -0.0787257 -0.395213    0.491243 
C -3.86323  -0.425939   1.2746    -1.64432   -0.129745   -0.60193  
H -7.7854   -0.439437  -0.589058  -0.403345   0.267383   -0.612899 
H -7.13803  -1.52035    0.553532  -0.55141   -1.43867     0.335345 
H -6.41915  -1.48975   -1.065      0.328375   0.55108     0.22752  
H -6.69297   1.05135    2.25431   -0.103163  -0.384666   -0.103223 
H -5.97111   2.06301    1.00048    0.108128   0.0102313   0.148814 
H -7.54787   1.41133    0.698296  -0.539418   0.136922    0.364975 
H -4.73554   0.998819  -1.66106    0.244215  -0.608004   -0.0110534
H -2.32883   0.602031  -2.05833    0.270941   0.208525   -0.548169 
H -0.225902 -1.49315   -0.132891   0.276068  -0.381751    0.288526 
H  0.135346  1.5225     0.153898  -0.125457  -0.0717873   0.135791 
H  1.75354  -0.28345   -2.20316   -0.221939  -0.184247    0.0603276
H  4.1534   -0.774277  -2.41103    0.0198997 -0.211861   -0.603566 
H  4.88926   0.680591   1.45807   -0.385536   0.0119795   0.273289 
H  2.39444   1.0693     1.81651    0.0927361 -0.22584    -0.286998 
H -1.96378  -0.90374    1.9321     0.268217   0.0775476  -0.40191  
H -4.30724  -0.793751   2.18111   -0.158319   0.220374    0.287955 
36
Energy=-231.985752557 Properties=species:S:1:pos:R:3:forces:R:3
C  0.438025  -3.44836   -3.9769     1.1957      -0.316504  -0.0559842
N  1.33305   -2.73835   -3.09776    0.0418007   -1.00668   -1.79336  
C  2.76807   -2.76871   -3.24996   -0.288553     0.929647  -0.113607 
C  0.77148   -2.0729    -2.06319   -0.339272     1.55653    1.80921  
C  0.372616  -2.76212   -0.920754   0.842237    -0.0480424  0.0126956
C -0.239672  -2.09241    0.107068  -0.551417     0.541338   0.772134 
C -0.470646  -0.72202    0.0608585 -1.40582      1.54468   -2.19219  
C -1.40853    0.162427   0.802366   0.370079    -0.312699   1.7921   
C -2.42213    1.03951    0.59608    1.03207     -1.49256   -1.84869  
C -3.12537    1.83281    1.56052   -0.0372692    0.672871   1.14324  
C -4.47761    2.24203    1.49554    0.654452    -0.856228  -0.783124 
C -5.02867    3.09023    2.41178    0.478228     0.203681   0.428079 
C -4.24851    3.54339    3.46558    0.510517    -0.552986  -0.392313 
N -4.85159    4.38983    4.43063   -0.0952271    1.51926    0.621957 
O -5.07094    5.54959    4.10287   -0.0133673   -0.728091  -0.0744114
O -5.07339    3.95237    5.53783    0.0647309   -0.266334  -0.067534 
C -2.91886    3.14266    3.59796   -0.54517     -0.18234    0.0673072
C -2.37198    2.29285    2.64126    0.147182     0.441466   0.902914 
C  0.0476051 -0.0249102 -1.03311   -9.11984e-05  0.651748  -0.282377 
C  0.644139  -0.665392  -2.06525    0.350642    -1.39547   -0.903518 
H  0.0734366 -4.35196   -3.51769   -0.667989    -0.409953   0.40405  
H  1.12225   -3.7787    -4.72779    0.0180454   -0.340533  -1.14422  
H -0.37642   -2.8824    -4.4311     0.125363     0.249931   0.302004 
H  3.15813   -3.47824   -3.98675   -0.432493    -0.0210304  0.370277 
H  3.07965   -1.76695   -3.56019    0.388721     0.177864  -0.241767 
H  3.19598   -2.91315   -2.26603    0.347067    -0.428509   0.181206 
H  0.699734  -3.7994    -0.806716  -0.557404     0.282966  -0.109228 
H -0.555401  -2.62932    0.971792  -0.29615     -0.356186   0.47571  
H -1.00368    0.0512306  1.79085   -0.68533      0.223636   1.25265  
H -2.74297    1.21234   -0.43032   -0.172273    -0.333476  -0.0038715
H -5.12063    1.82189    0.739399   0.0669775    0.0328646 -0.268205 
H -6.03954    3.41556    2.37012   -0.594709     0.0276432 -0.216315 
H -2.41719    3.48863    4.49173    0.360462    -0.142705  -0.239858 
H -1.33711    1.96511    2.75507   -0.373116     0.239222  -0.0787528
H -0.0229983  1.05659   -1.13884   -0.281565    -0.198613   0.394539 
H  0.905751  -0.125995  -2.95676    0.34294      0.0935967 -0.120745 
36
Energy=-232.168798023 Properties=species:S:1:pos:R:3:forces:R:3
C  3.25365    2.99018   1.53651  -0.00778671  0.1716    -0.632059 
N  3.22626    1.99921   0.492869  2.04937    -0.686976   0.928575 
C  4.42969    1.52963  -0.15498  -0.111334    1.0253    -0.0866094
C  2.04271    1.46672   0.113142 -1.75617    -1.34282   -0.59115  
C  1.20333    2.16806  -0.748737  0.738076   -0.157236  -0.464422 
C -0.0168996  1.64714  -1.09445  -0.860634   -0.394895  -0.160995 
C -0.453926   0.414788 -0.621413 -0.0835185  -0.168463   2.56768  
C -1.81672   -0.154785 -0.546967 -0.791142   -0.197753  -1.32258  
C -2.78064   -0.438209  0.363933  2.5778      0.514984   0.163968 
C -4.01263   -1.12897   0.141758 -0.925404   -0.593525  -0.94209  
C -4.18385   -2.05468  -0.913695  0.749746    0.39254    0.270082 
C -5.38462   -2.64718  -1.1777   -0.349968    0.0801237  0.480625 
C -6.47106   -2.36066  -0.364035  0.614367    0.389021   0.286145 
N -7.69849   -3.01578  -0.63988  -1.65748     0.248521   0.0697279
O -8.63089   -2.31688  -1.01773   0.575412   -0.225069   0.154594 
O -7.79156   -4.20609  -0.437525  0.364885   -0.0680794 -0.147955 
C -6.34894   -1.48239   0.71291   0.0986311  -0.384059  -0.342006 
C -5.12009   -0.874601  0.951731 -0.469509    0.0160026  0.414477 
C  0.449012  -0.332951  0.138125 -0.235634   -0.677873   0.272995 
C  1.65338    0.165142  0.502512  1.03813     1.29975    0.183052 
H  2.40381    2.89591   2.19164  -0.187445   -0.441272   0.447756 
H  3.0916     3.90321   1.0062    0.162662    1.50325    0.0190461
H  4.1834     3.04355   2.10453  -0.10608    -0.281032  -0.142353 
H  4.64038    0.455467 -0.169331 -0.262281    0.100036   0.414117 
H  4.38057    1.86964  -1.19365   0.11802    -0.180154  -0.353827 
H  5.22661    2.10396   0.300162  0.473995   -0.317586   0.107824 
H  1.60717    3.05013  -1.25353  -0.432972   -0.0914443  0.467547 
H -0.659929   2.19663  -1.74274  -0.429801    0.382349  -0.291012 
H -1.96096   -0.444214 -1.57107  -1.11065    -0.324138  -0.62839  
H -2.56591   -0.231109  1.41146  -0.124977    0.369263  -0.118374 
H -3.32725   -2.3602   -1.49218   0.104717    0.193969  -0.115959 
H -5.53174   -3.33585  -1.97364   0.147922   -0.399251  -0.476104 
H -7.23056   -1.38223   1.33171   0.254866    0.377419   0.142889 
H -5.02022   -0.20159   1.80519  -0.0388405  -0.180511  -0.309633 
H  0.232214  -1.33445   0.506634 -0.434116    0.234392  -0.197625 
H  2.26917   -0.368775  1.20245   0.307139   -0.186375  -0.0679582
36
Energy=-232.394914675 Properties=species:S:1:pos:R:3:forces:R:3
C -3.89049  -4.31451   2.577      0.849072  -0.736636   0.765006  
N -2.49942  -3.9425    2.50453   -0.115547  -1.09069   -0.147268  
C -1.42115  -4.65261   3.15348   -0.839242   0.347207   0.649256  
C -2.20208  -2.84339   1.7751     1.10331    1.73676   -1.41482   
C -2.41181  -1.5729    2.30534    0.278692  -0.390347   0.357226  
C -2.15429  -0.460482  1.54637    0.285165   0.893504  -0.740194  
C -1.66841  -0.550282  0.246632   1.23347   -1.33539   -0.645397  
C -1.21712   0.391892 -0.779068  -0.342602   2.90384    1.22359   
C -0.31133   1.3808   -0.577035  -1.09067   -1.25017    1.22526   
C -0.089462  2.55746  -1.35964    0.0188057  0.848253  -1.54427   
C -1.14295   3.41259  -1.75857   -0.0552875 -0.713124   0.622272  
C -0.94593   4.47269  -2.5952     0.492898  -0.0439989 -0.0929998 
C  0.337135  4.74601  -3.04635   -0.0363519 -0.525154   0.00153419
N  0.527774  5.85833  -3.90586    0.928984   0.799539   0.0908845 
O  1.63172   6.38765  -3.86454   -0.226322  -0.217217  -0.176042  
O -0.387952  6.2689   -4.5836    -0.243682  -0.224538   0.0219034 
C  1.41856   3.95633  -2.65521   -0.305577   0.227989   0.311645  
C  1.19152   2.86876  -1.81725    0.677311   0.397859  -0.185447  
C -1.34338  -1.8241   -0.225654  -0.0515751 -0.387879  -0.557248  
C -1.60023  -2.93723   0.499851  -1.02821   -0.827785   1.11029   
H -4.37412  -3.83317   3.4105    -0.554502   0.648687   0.285982  
H -3.80302  -5.33951   2.86483   -0.664701  -1.10215   -0.0197743 
H -4.49093  -4.22697   1.6705     0.461604   0.223268  -0.0472139 
H -0.615154 -5.06631   2.53894   -0.424527   0.0094273 -0.296814  
H -0.96806  -3.95808   3.86705    0.328078   0.058631   0.0699571 
H -1.91384  -5.40557   3.75548    0.295403  -0.544972   0.0237313 
H -2.63083  -1.4924    3.37375   -0.360283   0.0915001 -0.541681  
H -2.33134   0.508126  1.95399   -0.0886135  0.586806   0.246998  
H -1.86193   0.437938 -1.63666    0.0958852 -0.141394  -0.48989   
H  0.255912  1.36754   0.352678   0.0718682 -0.211298  -0.114578  
H -2.12568   3.27075  -1.33921   -0.101191  -0.268727  -0.0334486 
H -1.72888   5.11733  -2.91279   -0.551231   0.280954  -0.070917  
H  2.38731   4.29411  -2.9982     0.0808223 -0.389201   0.0901219 
H  2.04037   2.26203  -1.49688   -0.306591   0.133335  -0.163788  
H -0.900196 -2.00212  -1.20427   -0.08984    0.480662   0.0954448 
H -1.47428  -3.90934   0.0601723  0.275173  -0.267552   0.0906952 
36
Energy=-232.825398681 Properties=species:S:1:pos:R:3:forces:R:3
C  3.32617    3.44924  -1.02906     0.23596   -0.678801   0.267408 
N  2.57698    3.14287   0.161237    1.20074    2.59467    0.0869498
C  2.98414    3.69224   1.43225    -0.873152  -0.151239   0.106728 
C  1.50318    2.3252    0.0782726  -1.91492   -0.875367   0.312338 
C  1.67659    0.944556  0.0231728   0.3674     0.213471   0.400425 
C  0.58902    0.120169 -0.108795   -0.724209  -0.536147  -0.0346925
C -0.708453   0.615529 -0.176808   -0.641331   1.19289    0.849124 
C -2.0061    -0.031373 -0.225035    0.451754  -2.42927   -0.46856  
C -2.27284   -1.22612   0.358607    1.23098    0.454824  -0.483378 
C -3.3932    -2.08215   0.121031   -1.2363    -0.0335592 -0.288599 
C -4.08627   -2.09976  -1.11168     0.64268    0.376559   0.0589418
C -5.20868   -2.85102  -1.30766     0.132621  -0.114931   0.384695 
C -5.67124   -3.65386  -0.275194    0.122414   0.307691   0.105883 
N -6.83059   -4.43814  -0.505784   -0.0986241 -0.934161   0.744773 
O -7.19254   -5.15645   0.418126   -0.111783   0.194817  -0.203994 
O -7.3684    -4.41868  -1.59061    -0.0317872  0.251777  -0.203552 
C -5.0053    -3.70202   0.949662    0.251303   0.0233042 -0.329375 
C -3.87408   -2.91278   1.13396    -0.349509  -0.689007   0.471875 
C -0.876307   1.99005   0.00712088 -0.498064   0.49569   -0.289136 
C  0.182083   2.82489   0.12641     1.54352    0.384677  -0.424771 
H  2.7203     3.34536  -1.91361    -0.490471   0.326935  -0.263912 
H  4.03069    2.64808  -1.08315     1.37149   -0.446549  -0.588072 
H  3.8455     4.40848  -1.01916    -0.298164  -0.0671217  0.216134 
H  3.59128    4.60242   1.3948     -0.0495098 -0.42017   -0.35061  
H  2.07925    3.92305   2.00211    -0.0541759  0.186193   0.104959 
H  3.46993    2.88994   1.97299     0.657938  -0.0107746  0.470902 
H  2.66949    0.54279   0.243787   -0.344881   0.0451189 -0.551511 
H  0.730982  -0.934524 -0.165166    0.089022  -0.620019  -0.0236628
H -2.69984    0.370107 -0.939814   -0.313945   0.335277   0.144073 
H -1.50571   -1.66156   0.997523   -0.175323   0.227598   0.14845  
H -3.68362   -1.55735  -1.95156     0.0351214  0.241294   0.0405364
H -5.74665   -2.8662   -2.22405    -0.17465    0.0784641 -0.584273 
H -5.3987    -4.41318   1.66359     0.220038   0.251902   0.238826 
H -3.3429    -2.96443   2.08606    -0.200063   0.0765689 -0.292946 
H -1.85171    2.47348   0.0331824  -0.01598   -0.497508  -0.0740925
H  0.0335779  3.8889    0.123429    0.0438696  0.244908   0.302115 
36
Energy=-232.717172559 Properties=species:S:1:pos:R:3:forces:R:3
C  0.768739  5.20664   0.417079  -0.805736     0.197633  -0.274326  
N  0.353565  4.58015  -0.810631   1.28723      1.44148   -0.845725  
C  0.373629  5.27818  -2.07529    1.31011      0.0681425  0.597817  
C -0.125176  3.31588  -0.779884  -0.647655    -2.17716   -0.286735  
C -1.44209   3.0746   -0.396727  -0.122188     0.474687  -0.602627  
C -1.9109    1.78842  -0.320624  -0.0740098   -0.464942   0.261291  
C -1.11302   0.692664 -0.630715   0.582118     0.561116   0.716196  
C -1.46211  -0.684571 -0.369628  -0.947143    -1.06394    0.295146  
C -1.88651  -1.32166   0.749835   0.571025     2.14745   -1.04336   
C -2.2338   -2.7056    0.846871  -0.355282    -1.52318   -0.057892  
C -3.20628  -3.35319   0.0499094  0.532419     0.989972  -0.248326  
C -3.5304   -4.6682    0.21812    0.446307    -0.181225   0.312247  
C -2.8612   -5.40959   1.18093    0.135921     0.482957  -0.0212413 
N -3.19944  -6.78047   1.31654    0.348684    -0.914659   1.04543   
O -3.27122  -7.22131   2.4572     0.0256716    0.251047  -0.376403  
O -3.33895  -7.46084   0.324531  -0.227483     0.247805  -0.277084  
C -1.86775  -4.83003   1.97039   -0.240185    -0.0538743 -0.312927  
C -1.56724  -3.48262   1.79511    0.13942     -0.574577   0.564261  
C  0.163079  0.955676 -1.1344     0.204998    -1.00968   -0.251573  
C  0.652108  2.21544  -1.20669   -0.0602266    1.54502    0.641133  
H  0.983538  4.47751   1.18031    0.439018    -0.450909   0.00576676
H -0.121019  5.69653   0.747946  -0.551488     1.16068    0.915019  
H  1.58268   5.92657   0.321489  -0.000665854 -0.224573  -0.260087  
H -0.418505  6.01255  -2.25322   -0.249483    -0.263438   0.163447  
H  1.32808   5.81261  -2.09172    0.0402306    0.360633  -0.241785  
H  0.441632  4.54003  -2.86434   -0.382372    -0.0476604 -0.242957  
H -2.11799   3.93047  -0.31551    0.28402     -0.371796   0.406222  
H -2.91549   1.61108  -0.012322  -0.551076    -0.122585   0.207601  
H -1.34119  -1.2443   -1.27817   -0.0364668   -0.687797  -0.218444  
H -1.89904  -0.757304  1.68131   -0.052079    -0.0931209 -0.109919  
H -3.66376  -2.8163   -0.76508   -0.145386     0.258677   0.0913463 
H -4.26648  -5.16579  -0.364989  -0.424386    -0.116788  -0.441978  
H -1.35293  -5.50709   2.63879    0.115464     0.376673   0.162339  
H -0.777406 -3.03411   2.40035   -0.288239    -0.129374  -0.190249  
H  0.846337  0.174826 -1.4649    -0.424162    -0.214547   0.217282  
H  1.68254   2.38087  -1.46167    0.123077     0.12186   -0.298905  
36
Energy=-232.008207207 Properties=species:S:1:pos:R:3:forces:R:3
C  0.899084   -4.52442    2.82231  -0.124537   0.127248   -0.552538  
N -0.396258   -4.17541    2.30122  -0.568618  -1.76716     1.93112   
C -1.54305    -4.98829    2.63052  -0.209081   0.444483   -0.570828  
C -0.536355   -3.09806    1.49611  -0.523841   1.71282    -0.813645  
C -0.18102    -3.17708    0.151946 -0.392346  -0.347158    0.0501072 
C -0.279272   -2.07005   -0.650972  0.174186   1.16727    -0.765796  
C -0.742517   -0.849721  -0.171772 -1.53592    2.54138     2.47949   
C -0.845087    0.610554  -0.531906  0.453303  -1.40239    -3.06737   
C -1.71771     1.62466   -0.309801 -0.509167  -1.29288     1.23771   
C -1.89967     2.85587   -1.02133   0.597045   0.347296   -0.804767  
C -3.04962     3.6775    -0.968629  0.265709  -0.765315    0.826882  
C -3.21183     4.75971   -1.78417   0.515093   0.0339866  -0.127435  
C -2.20093     5.09006   -2.67493   0.454683  -0.39335    -0.0825857 
N -2.35147     6.2329    -3.50112  -0.676203   0.800676    0.0673979 
O -2.97049     7.17654   -3.02472   0.157644  -0.312557   -0.0946329 
O -1.9071      6.22244   -4.62757   0.358942  -0.189535   -0.0910645 
C -1.02989     4.33502   -2.74327  -0.196736  -0.0440863   0.295778  
C -0.894211    3.22421   -1.9161    0.588664   0.733161   -0.903548  
C -1.21397    -0.818728   1.14279  -0.43848   -0.404378    1.07395   
C -1.1157     -1.89455    1.95786   0.697759  -1.34588     0.593061  
H  1.26391    -3.74683    3.47235   0.10862    0.273864    0.778476  
H  1.53748    -4.48893    1.96656   1.02036   -0.364323   -0.617684  
H  0.965913   -5.50147    3.30277  -0.354739   0.220492   -0.131801  
H -1.81991    -5.05783    3.68737   0.342433  -0.00364717 -0.00290543
H -2.40616    -4.58945    2.08939   0.019484   0.0874055   0.139072  
H -1.34572    -5.9562     2.18747  -0.161113  -0.696523    0.3026    
H  0.0217142  -4.16626   -0.268029  0.345752   0.528472    0.123209  
H  0.00857577 -2.13458   -1.67503   0.174432  -0.0789795  -0.641503  
H -0.186534    0.660809  -1.37875   0.433801   0.986543   -0.603365  
H -2.44594     1.50165    0.490732 -0.0904685 -0.110158   -0.083159  
H -3.79803     3.49055   -0.215857 -0.157346  -0.265978   -0.013643  
H -4.07466     5.37983   -1.76426  -0.533221   0.249499    0.167711  
H -0.271259    4.71579   -3.41387   0.13755   -0.38692     0.0540506 
H  0.0296311   2.64442   -1.95697  -0.360333   0.279101   -0.0121792 
H -1.65335     0.0675791  1.59799   0.266318  -0.178511   -0.351965  
H -1.35256    -1.80446    3.00188  -0.279631  -0.183963    0.211789  
36
Energy=-231.74138933 Properties=species:S:1:pos:R:3:forces:R:3
C -3.82686  -4.83004  -1.11968    0.254682   -0.927764    0.834019  
N -2.78217  -4.55475  -0.16534   -0.179811   -1.42009    -1.30334   
C -2.09358  -5.59741   0.557117   0.352128    0.676503    0.00816431
C -2.48187  -3.25452   0.0531912  1.17891     1.88291     0.54703   
C -3.28922  -2.47865   0.881139   0.271871   -0.411592    0.396911  
C -3.00967  -1.1488    1.06324    0.105432    1.38406     0.0275603 
C -1.92191  -0.53326   0.453864   2.85559     0.393658   -2.79845   
C -1.40769   0.844632  0.122482  -1.61652     0.586382    2.70688   
C -0.311828  1.43988  -0.410411   0.136356   -2.01055    -0.329973  
C  0.122137  2.80444  -0.340801  -0.449973    0.92087     0.558031  
C  1.44732   3.25814  -0.536467  -0.522671   -1.11992    -0.441654  
C  1.81683   4.55241  -0.31084   -0.517456    0.383205    0.232419  
C  0.855255  5.46747   0.0923043 -0.496331   -0.763287    0.29479   
N  1.23793   6.81554   0.312029   0.245904    1.47438    -0.600685  
O  0.977073  7.60166  -0.590499  -0.0673096  -0.406818    0.430508  
O  1.82719   7.12678   1.32314   -0.0753308  -0.360156    0.0446845 
C -0.474094  5.08173   0.265822   0.352054   -0.00183438 -0.382691  
C -0.824604  3.75256   0.0490595 -0.402473    1.02349     0.261093  
C -1.05034  -1.35041  -0.26998    0.535489   -0.985446   -0.394569  
C -1.3119   -2.66242  -0.473962  -0.905982   -1.24564    -0.167315  
H -4.79658  -4.58026  -0.722748  -0.62074     0.545369    0.0305093 
H -3.80286  -5.8979   -1.13424   -0.29166    -0.928865   -0.669236  
H -3.70233  -4.43594  -2.1292     0.268448    0.233165    0.195454  
H -1.94645  -6.54341   0.0262143 -0.343316    0.29552    -0.0500244 
H -1.10564  -5.21843   0.834953   0.0794267  -0.0353295  -0.124542  
H -2.62841  -5.7226    1.49006   -0.179353   -0.677654    0.445976  
H -4.03964  -2.98928   1.49113   -0.00924558  0.409551   -0.497642  
H -3.64078  -0.558178  1.6866    -0.45082     0.360619    0.37571   
H -2.07574   1.42417   0.731747  -0.189418    1.43039    -0.03721   
H  0.404584  0.808591 -0.934368   0.0236029   0.0159266   0.0226393 
H  2.18233   2.58216  -0.942118   0.0760246  -0.231722    0.142674  
H  2.81042   4.9058   -0.442496   0.618271   -0.033867   -0.147904  
H -1.16109   5.88153   0.50781   -0.266701   -0.365098    0.0927644 
H -1.86806   3.45502   0.167296   0.42347     0.155066   -0.0220418 
H -0.13716  -0.983156 -0.735832  -0.429345    0.0781255   0.252898  
H -0.704541 -3.23536  -1.15       0.2368     -0.32357     0.0665685 
36
Energy=-232.896523007 Properties=species:S:1:pos:R:3:forces:R:3
C -6.13857   0.204971   2.42382   -0.7141    -0.634611  -0.141929  
N -5.55477  -0.995446   1.87906   -1.00433   -0.171318   0.573421  
C -6.20394  -2.28039    1.98459    0.623621   0.054958  -0.206362  
C -4.32834  -0.892544   1.31887    1.64908   -0.353366  -1.20559   
C -3.19646  -0.793612   2.12406   -0.139407  -0.50068    0.294994  
C -1.95883  -0.641593   1.55398    0.259712   0.359444  -0.0345671 
C -1.78197  -0.595647   0.17556   -0.385119   0.593653   0.0589827 
C -0.54451  -0.260376  -0.481743   1.06021    0.123832  -0.158591  
C  0.358758  0.7182    -0.22542   -0.941952   0.228535   1.19314   
C  1.61498   0.989087  -0.860873   0.253447  -0.155119  -0.970774  
C  2.51531   2.02709   -0.525923  -0.807022  -0.306077   0.648777  
C  3.62742   2.29731   -1.26941   -0.143699  -0.362829  -0.259139  
C  3.90771   1.50722   -2.37471   -0.245896  -0.358721  -0.0203792 
N  5.08803   1.76484   -3.11744    0.249787   0.852784  -0.295218  
O  5.57681   2.88396   -3.02131   -0.0840514 -0.361975   0.10773   
O  5.53437   0.897388  -3.83491    0.0216122 -0.357127  -0.112823  
C  3.07267   0.447492  -2.72937    0.0287643 -0.0594015  0.467251  
C  1.93364   0.202331  -1.96844    0.819038  -0.41938   -1.02012   
C -2.90787  -0.823125  -0.619367   0.433757  -0.117139  -0.933196  
C -4.14119  -0.962946  -0.0801736 -0.927768   0.286243   1.17774   
H -6.83547  -0.0647171  3.19964   -0.0598228 -0.0333782  0.706541  
H -6.7474    0.533921   1.61003   -0.707403   1.21864   -0.57903   
H -5.4788    1.00973    2.75094    0.261089  -0.534777  -0.099171  
H -7.25832  -2.32543    1.69357    0.119973   0.358894   0.163571  
H -5.65761  -2.98801    1.354     -0.0811902  0.148998  -0.103492  
H -6.03851  -2.61178    3.00188   -0.518769  -0.42308    0.518131  
H -3.30763  -0.996549   3.1929     0.0763846  0.511742  -0.340145  
H -1.09903  -0.551696   2.17717    0.48614    0.0420174  0.328475  
H -0.370937 -0.933551  -1.30032    0.21039   -0.148208  -0.390084  
H  0.109026  1.45185    0.539893  -0.05832   -0.236958   0.18752   
H  2.36281   2.58531    0.383407  -0.247348   0.149072   0.0398071 
H  4.3071    3.08057   -1.03712    0.28618    0.454367   0.284628  
H  3.41553  -0.155027  -3.55981   -0.376095  -0.103962   0.00958025
H  1.29034  -0.638026  -2.23544    0.337166   0.397046  -0.0131787 
H -2.87071  -0.869194  -1.7067     0.450585   0.149901   0.196483  
H -5.00759  -0.993844  -0.714674  -0.18465   -0.292018  -0.0729786 
36
Energy=-233.050893183 Properties=species:S:1:pos:R:3:forces:R:3
C -6.97669    0.603187   0.354492  0.107915   0.829248  -0.42477   
N -6.04415    0.0712389 -0.631387 -2.35297    1.38465   -0.390398  
C -6.64174   -0.787717  -1.6111   -0.340027   0.0300939 -0.407102  
C -4.69858   -0.0631342 -0.350262  0.908521  -0.271189   0.170625  
C -3.80336    0.93913   -0.75788   0.225654  -0.940598   0.495143  
C -2.46265    0.835788  -0.426618 -0.390231   0.584019  -0.749748  
C -1.93442   -0.309395   0.161094 -0.473436   0.599477   0.034391  
C -0.538118  -0.471956   0.405904  0.81452   -0.838399   0.0942876 
C  0.407916   0.445873   0.155003  0.239426   0.89139    0.0269535 
C  1.84935    0.356049   0.354195  0.255026   0.138511  -0.552733  
C  2.49477   -0.895586   0.408198 -0.0296775  0.102628   0.00640276
C  3.87229   -0.948125   0.415092 -0.393968  -0.276733   0.189645  
C  4.61533    0.21202    0.441943  0.644113   0.229091   0.110008  
N  6.05109    0.096986   0.454148 -0.13521   -0.794665   0.00805388
O  6.54936   -1.01071    0.344047 -0.359998   0.0331362 -0.014672  
O  6.70165    1.09901    0.576499  0.375592   1.00366    0.0896909 
C  4.02452    1.47649    0.471104 -0.676548  -0.542522  -0.110722  
C  2.65459    1.55296    0.349132 -0.479715  -2.01582    0.305208  
C -2.8376    -1.29011    0.563557 -0.163464  -0.225714   0.400622  
C -4.19482   -1.19154    0.324965  0.759277   1.23822   -0.136961  
H -6.75718    0.232922   1.32965  -0.165129  -0.689014   0.89251   
H -8.05555    0.515819   0.102473  0.927909  -0.553554  -0.0204165 
H -6.83192    1.67497    0.435089  0.210642   0.613355  -0.0379644 
H -6.47501   -1.78152   -1.27121  -0.334097  -1.52571   -0.0097629 
H -7.75769   -0.60946   -1.75224   1.61837   -0.0240354  0.112723  
H -6.07557   -0.684071  -2.5447   -0.423214   0.131032  -0.14294   
H -4.10095    1.76319   -1.36742  -0.479629   0.337001   0.0806379 
H -1.86908    1.70135   -0.712644  0.196612  -0.417975   0.0854942 
H -0.278759  -1.47986    0.755998  0.110926   0.49423    0.037028  
H  0.0576161  1.42109   -0.22082   0.340918  -0.437419   0.300504  
H  1.98426   -1.86318    0.409222 -0.149682   0.683064  -0.0130099 
H  4.36459   -1.90339    0.451915  0.20705   -0.0702179 -0.109643  
H  4.61922    2.34975    0.596704  0.359412   0.38426   -0.152877  
H  2.13934    2.47349    0.303885 -0.250995   0.769432   0.0106266 
H -2.45377   -2.0838     1.19391  -0.0828863 -0.21649   -0.259473  
H -4.84485   -1.89344    0.77146  -0.621012  -0.636446   0.0826387 
36
Energy=-232.43692704 Properties=species:S:1:pos:R:3:forces:R:3
C -6.73371   1.11762   -0.794288   1.39382   0.426932   0.146308 
N -6.11586   0.0481469 -0.0161365 -1.56093  -0.570033  -1.48999  
C -6.91515  -0.496565   1.04192   -0.139336 -0.430828  -0.134341 
C -4.7462   -0.122982   0.0327129  1.08646  -0.194226  -0.0387389
C -4.12589  -0.999089  -0.872693   0.401526  0.637738   1.04368  
C -2.74709  -1.12857   -0.864857   0.350184 -0.782493  -0.119262 
C -1.95685  -0.541248   0.118228  -0.763221  1.90128   -0.0459801
C -0.517089 -0.506824   0.314264   1.15912  -2.08384   -1.20735  
C  0.42819   0.388393  -0.0103538 -0.9815    0.147246   0.130735 
C  1.87341   0.189934   0.0143722  0.685195  0.658903  -0.149648 
C  2.48854  -1.02504   -0.348313  -0.418274  0.254725   0.125488 
C  3.85975  -1.07766   -0.480118  -0.118597 -0.142054   0.0335619
C  4.63207   0.0262107 -0.19072    0.391006  0.276202   0.192962 
N  6.05912  -0.0952955 -0.344456   0.546231  0.486456   0.887227 
O  6.77385   0.271041   0.57333   -0.496592  0.127923  -0.0142962
O  6.48995  -0.544261  -1.37161   -0.109875 -0.481343  -0.772672 
C  4.07881   1.22969    0.250099  -0.491019 -0.605569  -0.149373 
C  2.7059    1.33814    0.278206  -0.494774 -2.10438   -0.298817 
C -2.58823   0.328564   1.00383   -0.518839  0.520765   0.0230321
C -3.95176   0.549831   0.980974   0.308452 -0.656574  -1.15089  
H -7.74977   1.25815   -0.504303  -0.750522 -0.367061  -0.100909 
H -6.60606   1.11477   -1.89827   -0.182717 -0.772483   0.588219 
H -6.23937   2.03529   -0.494807   0.272946  0.753961   0.103979 
H -7.179     0.333109   1.65265   -0.883276  0.639911   1.05011  
H -7.85682  -1.02267    0.676532   1.18888   0.433711   0.331818 
H -6.28233  -1.14392    1.66109   -0.362723 -0.193613  -0.334937 
H -4.6781   -1.62137   -1.54127   -0.410478  0.175258  -0.344192 
H -2.35863  -1.7636    -1.65807    0.436483  0.101018   0.332762 
H -0.257394 -1.53444    0.60106    0.736232  0.305721   0.109715 
H  0.074165  1.38722   -0.313683   0.322369 -0.425286   0.138199 
H  1.95518  -1.95242   -0.577114  -0.173014  0.648675   0.213999 
H  4.32855  -2.00368   -0.761089   0.153755 -0.0616476 -0.158363 
H  4.70444   2.03045    0.565347   0.350063  0.417835  -0.0427318
H  2.21261   2.23331    0.543307  -0.220146  0.73066    0.23221  
H -1.95074   0.934763   1.63688   -0.179304 -0.178729   0.24704  
H -4.3551    1.31934    1.58075   -0.527586  0.405243   0.62144  
36
Energy=-232.507332318 Properties=species:S:1:pos:R:3:forces:R:3
C -4.53952   -4.87954   0.334175   1.33062    0.363345   0.559799 
N -4.0233    -3.93246  -0.650115  -1.88074   -0.178805  -0.102575 
C -3.82897   -4.40987  -1.98818    0.167348   0.323954  -0.0629084
C -3.32746   -2.80409  -0.262517   0.512152   0.989399   0.321726 
C -4.01913   -1.59729  -0.0693053  1.19742   -0.403748   0.221728 
C -3.334     -0.478997  0.375599  -0.291163   0.65392   -0.257746 
C -1.94727   -0.459845  0.48738    0.0728878 -0.858801  -1.525    
C -1.03381    0.662958  0.63308   -0.236763   1.33611    1.68564  
C -0.308355   1.41056  -0.212584  -0.699773  -0.9796    -0.120313 
C  0.491385   2.58221   0.132318   0.736457   0.385162  -0.678727 
C  1.30939    2.66362   1.27701   -0.316715  -0.197104  -0.211242 
C  2.1736     3.72831   1.41819   -0.298503  -0.195204   0.274074 
C  2.18925    4.74343   0.486502   0.130266   0.649325  -0.162324 
N  3.10934    5.83161   0.696718  -0.241127   0.42108   -0.926174 
O  3.25734    6.64423  -0.200567  -0.254582  -0.253524  -0.0501766
O  3.69774    5.89477   1.74172    0.356857  -0.17011    0.886505 
C  1.34228    4.75146  -0.623169  -0.0675874 -0.738119   0.367004 
C  0.554211   3.64328  -0.842982   0.307784  -0.933055   1.89402  
C -1.27889   -1.66681   0.297622   0.0540206 -0.596309   0.188617 
C -1.93283   -2.82727  -0.0689788 -0.999293   0.910932   0.66724  
H -5.18605   -5.59763  -0.115891  -0.854738  -0.0447732 -0.311453 
H -4.94998   -4.47986   1.28647   -0.0771905  0.359961  -1.04498  
H -3.68275   -5.45776   0.662467   0.547602  -0.603361   0.461661 
H -4.18985   -5.41008  -1.97032   -0.426332  -0.836672  -0.541025 
H -4.38341   -3.81293  -2.78397    0.740497  -0.476156   0.937083 
H -2.75173   -4.47617  -2.18329   -0.0546057  0.267757  -0.524206 
H -5.05397   -1.48323  -0.304441  -0.413518  -0.341443   0.171678 
H -3.97188    0.379198  0.57548    0.538853   0.227401  -0.0771519
H -1.05178    0.87273   1.71075    0.450653   0.715355  -0.160178 
H -0.326675   1.10927  -1.27272   -0.0670703  0.444273   0.438825 
H  1.34739    1.91443   2.07333   -0.355672   0.0755576 -0.602569 
H  2.80079    3.78799   2.28957    0.226798   0.0675912  0.0205787
H  1.30244    5.59651  -1.2684     0.188694   0.348696  -0.378669 
H -0.0685802  3.54881  -1.69041   -0.440234   0.0809038 -0.66009  
H -0.232142  -1.69891   0.576736   0.0645441 -0.0408881 -0.409364 
H -1.39939   -3.73831  -0.0638659  0.352148  -0.773056  -0.289298 
36
Energy=-232.674903544 Properties=species:S:1:pos:R:3:forces:R:3
C  1.70902  -3.09956  -3.80228    0.0654858  1.20284     0.219751  
N  1.78853  -3.06866  -2.3469     1.74332   -0.598974   -1.42571   
C  2.34653  -4.25505  -1.76627   -0.445294  -0.472452   -0.423033  
C  0.941434 -2.29589  -1.5769    -0.816223   0.570312    0.551365  
C  1.36101  -1.02574  -1.14936   -0.896471  -0.750366    0.236648  
C  0.492385 -0.224921 -0.4268     0.468311   0.357558    0.269701  
C -0.733545 -0.69492   0.0337145  0.189174  -0.416896   -1.64649   
C -1.71592   0.056553  0.764973   0.132415   1.26188     1.49354   
C -2.24661   1.24665   0.444997   1.00137   -0.723209    0.150658  
C -3.02094   2.08636   1.36333   -1.13509    1.04608    -0.68918   
C -2.56116   2.64637   2.57207    0.17106   -0.561183   -0.60061   
C -3.32454   3.6001    3.21083    0.0291197 -0.093265    0.0681999 
C -4.5602    3.95345   2.71379   -0.459331   0.0770486  -0.0176662 
N -5.30998   4.95319   3.43018   -1.12621   -0.278345    0.146225  
O -6.46162   4.70067   3.74217    0.277458  -0.288846   -0.347227  
O -4.77603   5.99823   3.68518    0.748117   0.489926    0.103449  
C -5.09727   3.37039   1.56471    0.652203  -0.22311     0.281345  
C -4.30356   2.50096   0.849487   1.49712   -0.135627    1.59911   
C -1.13542  -1.95415  -0.40486   -0.111611  -0.310066   -0.22585   
C -0.333363 -2.75567  -1.19415    0.481474   1.33872     0.0573856 
H  0.896718 -3.71513  -4.11444   -0.481377  -1.00568    -0.520402  
H  2.64564  -3.32266  -4.35731   -0.400155  -0.339014    0.90682   
H  1.4468   -2.10859  -4.1564    -0.10756    0.502567    0.0946514 
H  2.63408  -3.98537  -0.77857    0.128586  -0.114844    1.05965   
H  1.64208  -5.14931  -1.73332    0.751444   0.691356   -0.165216  
H  3.2757   -4.46846  -2.3085    -0.354749  -0.390332   -0.00971619
H  2.35187  -0.662922 -1.3098     0.291423  -0.014449   -0.498389  
H  0.879582  0.769849 -0.217397  -0.473007  -0.0661366   0.327375  
H -1.84526  -0.377086  1.76544   -0.433552   0.313473   -0.243522  
H -2.04133   1.61749  -0.57252   -0.341476   0.00778758  0.601674  
H -1.60411   2.41049   3.0467    -0.336774  -0.237747   -0.569046  
H -2.97151   4.03044   4.13084    0.0351389  0.202845    0.0752663 
H -6.09463   3.58576   1.26321   -0.426544   0.293143   -0.199538  
H -4.6158    2.06498  -0.0601014 -0.363696  -0.244633   -0.648757  
H -2.16393  -2.23701  -0.213081   0.141151  -0.233099    0.189922  
H -0.741231 -3.63651  -1.60926   -0.0952506 -0.857271   -0.202392  
36
Energy=-232.980941442 Properties=species:S:1:pos:R:3:forces:R:3
C -3.8431   -4.50166  -2.25773    0.309633    -0.435422   -1.10655    
N -2.96734  -3.51432  -2.87913   -1.83941     -1.2622      0.151095   
C -2.37053  -3.88458  -4.12879   -0.295014    -0.652915   -0.236984   
C -2.34015  -2.5733   -2.08619    0.745208     0.735852    0.514862   
C -2.91968  -1.30375  -1.92965    0.991225    -0.441129    0.337304   
C -2.32418  -0.378091 -1.08916   -0.542437     0.355007   -0.464284   
C -1.0778   -0.600579 -0.512154  -0.962068    -0.624947    0.146107   
C -0.412847  0.33236   0.343943   1.09404      1.28234     0.148317   
C -1.00652   1.22373   1.15225   -1.66619      0.29865     0.77893    
C -0.510887  2.29878   2.01209    0.865132     0.341269   -0.751526   
C  0.886611  2.36601   2.18106    0.0445676    0.321091    0.0960808  
C  1.44274   3.46703   2.79656    0.172112    -0.474436   -0.0308139  
C  0.638164  4.46186   3.30816   -0.000898868  0.545384    0.39307    
N  1.27345   5.58598   3.94658    0.702196    -0.296754   -0.242245   
O  2.47628   5.73285   3.80876   -0.183398    -0.305827   -0.165807   
O  0.591816  6.33363   4.5936    -0.797188     0.538408    0.470139   
C -0.754942  4.40492   3.23888    0.325158    -0.726593   -0.456267   
C -1.3252    3.37186   2.52823    1.54074     -1.5704     -0.271393   
C -0.521109 -1.86691  -0.673425   0.188857    -0.378422    0.0907487  
C -1.12053  -2.84884  -1.43841   -0.813916     1.16371     0.357789   
H -4.43584  -4.10156  -1.46729    0.0951754    0.395867    0.782849   
H -3.35096  -5.45705  -1.97468    0.189518     0.538146    0.32721    
H -4.56549  -4.81231  -3.00461   -0.282281     0.00849098 -0.433953   
H -1.32836  -3.69888  -4.02703    1.22523     -0.157297   -0.260301   
H -2.54305  -4.97282  -4.4169     0.0833215    1.44424     0.364867   
H -2.73399  -3.18306  -4.88949   -0.150892    -0.416628   -0.307981   
H -3.78114  -0.992977 -2.47783   -0.483892    -0.306316   -0.0776473  
H -2.89409   0.540738 -0.96962    0.539135     0.0868246   0.166167   
H  0.669155  0.359662  0.158943  -0.296944     0.00421255  0.418869   
H -2.10056   1.13875   1.25645    0.312465    -0.0835625  -0.280072   
H  1.59682   1.61439   1.82394   -0.706557     0.11316     0.0678713  
H  2.50942   3.52015   2.9215     0.156578     0.20463     0.000559092
H -1.35235   5.1336    3.733     -0.2233       0.492352    0.0640299  
H -2.36772   3.29193   2.38091   -0.82723      0.0605118  -0.0214514  
H  0.344407 -2.10502  -0.0661324  0.153703    -0.0261161  -0.287667   
H -0.72704  -3.82817  -1.41325    0.33762     -0.771166   -0.281922   
36
Energy=-232.121640011 Properties=species:S:1:pos:R:3:forces:R:3
C -2.81056  -0.40207   -5.40739  -0.306132   1.15656    0.777435  
N -3.51626  -0.875718  -4.21975   0.878991  -1.18237   -0.938579  
C -4.92374  -1.1201    -4.34022   0.124846  -0.36504   -0.00355129
C -2.98964  -0.666789  -2.96012   0.431328   0.0382871  1.09851   
C -2.17719  -1.65314   -2.37777  -0.540273   1.05264    0.446288  
C -1.60027  -1.42217   -1.14014   0.128556  -0.595077   0.363031  
C -1.92416  -0.308273  -0.371886  0.195162   1.03738   -1.72289   
C -1.38074   0.0866335  0.904539  0.578815  -1.16616    1.78301   
C -0.13901   0.490037   1.21392   0.81419   -1.70823   -0.371825  
C  0.527006  0.32366    2.55384  -0.849103   2.64914   -0.0554781 
C  1.86184  -0.0518066  2.80548  -0.581122   0.0869579 -0.71547   
C  2.45626   0.314103   3.99423  -0.0728274 -0.277933   0.0152688 
C  1.73343   0.978566   4.96106  -0.173277   0.170938   0.382991  
N  2.40391   1.32721    6.18732   0.784569   0.600175  -0.0207626 
O  3.4301    1.98317    6.12369  -0.272131  -0.296371  -0.459581  
O  1.92637   0.956478   7.22498  -0.689021  -0.325047   0.544064  
C  0.385846  1.30285    4.79475   0.319089  -0.527251  -0.432959  
C -0.194078  1.0486     3.57145   1.59976   -1.46323   -0.384273  
C -2.72642   0.661706  -0.967728 -0.146468   0.27285   -0.383415  
C -3.25886   0.508961  -2.23339   0.972832  -0.964649   0.209447  
H -2.96962  -1.03528   -6.24998   0.19595   -0.879276  -0.393688  
H -1.74477  -0.10772   -5.29544  -0.66155   -0.858586   0.415722  
H -3.29331   0.530808  -5.67733  -0.254999   0.784778  -0.407547  
H -5.30282  -0.298046  -4.89832  -0.997935   0.625055  -0.871075  
H -5.17448  -2.09614   -4.8708    0.329943   0.964339   0.716819  
H -5.37912  -1.05081   -3.34486   0.0873505 -0.470681  -0.255578  
H -2.02385  -2.61004   -2.825     0.143648  -0.0894504 -0.53682   
H -0.922177 -2.20832   -0.815336 -0.0735636  0.343393   0.461856  
H -2.09618  -0.210607   1.68267   0.446226   0.190463   0.240603  
H  0.520271  0.741264   0.367022 -0.142841  -0.244903   0.517446  
H  2.50177  -0.595087   2.10391  -0.636987   0.24212   -0.018923  
H  3.47614   0.0312652  4.18422   0.175521   0.0925889  0.0494169 
H -0.17372   1.72182    5.59686  -0.160399   0.4098     0.365427  
H -1.19046   1.31795    3.34875  -0.686778   0.305504  -0.0156394 
H -2.81559   1.61105   -0.452546 -0.319306  -0.0866784  0.00995409
H -3.74248   1.33032   -2.68728  -0.642062   0.47797   -0.409237  
36
Energy=-232.671807638 Properties=species:S:1:pos:R:3:forces:R:3
C  1.10614   5.098      1.36062    0.216885  -0.99488   -1.0595    
N  1.01999   3.843      2.10187   -0.621462   1.00239    0.130781  
C  1.90501   3.68823    3.21974    0.891273  -0.211331  -0.306773  
C  0.517237  2.69466    1.52203   -0.431867  -0.803252  -0.498902  
C -0.846659  2.39006    1.6603     0.81336   -0.606141  -0.514962  
C -1.36546   1.27059    1.03138   -0.511426   0.271507   0.550531  
C -0.551685  0.339462   0.393687  -0.109841   1.16151   -0.285006  
C -1.03652  -0.841293  -0.251682  -0.506626  -1.78968   -0.0399968 
C -2.2335   -0.984461  -0.840822  -1.64016    1.30343   -0.481756  
C -2.98452  -2.0881    -1.45363    0.847217  -1.19701    0.834788  
C -2.18305  -3.14783   -1.9234    -0.261536  -0.28209    0.00743632
C -2.77753  -4.33647   -2.28962    0.347883   0.0901256 -0.16374   
C -4.14905  -4.46756   -2.2667    -0.487355  -0.336502  -0.146183  
N -4.71582  -5.72971   -2.66741    0.609452  -0.471214   0.232681  
O -4.07933  -6.74838   -2.45631    0.213087   0.442043   0.0652239 
O -5.79379  -5.72835   -3.19676   -0.959893   0.304869  -0.325502  
C -4.99271  -3.42225   -1.88679    0.889593   0.244678   0.0130587 
C -4.41531  -2.26659   -1.4088     2.2131     0.117543  -0.588052  
C  0.79687   0.660953   0.261227   0.384169   0.0630904 -0.140836  
C  1.34284   1.80803    0.804222  -1.43894   -0.0600922 -0.0473156 
H  1.51342   5.876      1.96481   -0.286625   0.528516   0.655127  
H  0.219041  5.43354    0.781358   0.0790433 -0.480258   0.991293  
H  1.85263   4.93703    0.590544   0.556523   0.103529  -0.716779  
H  1.31799   3.94526    4.06845   -0.301453  -0.0726907  1.32733   
H  2.34297   2.64553    3.35395   -0.496207   1.30865   -0.425508  
H  2.67647   4.46316    3.13462    0.374376  -0.519731   0.144496  
H -1.50301   2.95825    2.28122   -0.0404512  0.579318   0.011099  
H -2.44422   1.16962    1.1285     0.222312  -0.509525  -0.154947  
H -0.376897 -1.70214   -0.0798236 -0.280759   0.13333   -0.396253  
H -2.84072  -0.0705613 -0.946047   0.322783  -0.0296724  0.364113  
H -1.09148  -3.12368   -1.99233   -0.548286   0.452648   0.155496  
H -2.16542  -5.14641   -2.64393   -0.0206681 -0.261889   0.0289885 
H -6.04847  -3.5174    -1.97817   -0.49437   -0.174909   0.141815  
H -4.98554  -1.45453   -1.04778   -0.568562   0.548483   0.259441  
H  1.38812   0.039779  -0.40148    0.169081  -0.0710067  0.272186  
H  2.33535   2.06888    0.556365   0.856356   0.216206   0.106123  
36
Energy=-232.033362886 Properties=species:S:1:pos:R:3:forces:R:3
C -1.18599    3.1112     4.75468   -1.4384    -0.686385    0.225726  
N -1.99717    3.32773    3.55993    1.00624    0.138544    0.0468697 
C -3.27717    3.95998    3.69684   -0.482238  -0.536491    0.00221818
C -1.79868    2.53125    2.44914    0.160255  -0.725726   -1.08187   
C -0.922256   2.95928    1.4388    -0.828778  -1.00887     0.0837855 
C -0.676273   2.13693    0.351997   0.0942768  0.325789   -0.90359   
C -1.39079    0.962099   0.139563  -0.206235  -1.32142     1.8279    
C -1.33355   -0.0748996 -0.884185   1.33051    0.68683    -2.73145   
C -0.954483  -1.36189   -0.901485   0.688233  -0.721283    2.17996   
C -0.621101  -2.4124    -1.8908    -0.291725   1.43692    -1.84316   
C -1.59398   -2.52821   -2.9038     0.235689  -0.190391   -0.283101  
C -1.29271   -3.22108   -4.05686   -0.467014  -0.137678    0.210428  
C -0.0780957 -3.85763   -4.19199    0.287907  -0.459742   -0.306424  
N  0.18033   -4.57055   -5.41664   -0.799493  -0.0229955  -0.202726  
O -0.742406  -4.7515    -6.1933    -0.0241813  0.227228    0.323559  
O  1.29642   -4.96351   -5.622      1.00019   -0.23731     0.0568356 
C  0.889178  -3.84176   -3.18555   -0.756824   0.516872    0.219562  
C  0.654046  -3.06127   -2.07516   -2.26798    0.635146    0.27862   
C -2.25107    0.550586   1.15449   -0.0953972  0.030915    0.948889  
C -2.46646    1.30118    2.29419    1.0522     0.470786   -0.683701  
H -0.47694    3.88805    4.92777    0.877784   0.462523   -0.281872  
H -0.74362    2.09961    4.88149   -0.0559463  0.612217   -0.73595   
H -1.87265    3.18281    5.59107   -0.329572   0.021495    0.517685  
H -3.05152    4.95207    4.00636   -0.23655    1.24875     0.118715  
H -3.90895    3.98473    2.74959    1.03397   -0.310608    1.22926   
H -3.79633    3.48676    4.53912   -0.680937  -0.0540403  -0.201729  
H -0.47084    3.92644    1.44041    0.281738   0.220452    0.427521  
H  0.0797626  2.52031   -0.329741  -0.215711  -0.429837   -0.267328  
H -1.4686     0.494213  -1.81347    0.156042  -0.758199   -0.52369   
H -0.815409  -1.84537    0.0792857  0.165587   0.555284    0.188395  
H -2.58792   -2.07224   -2.87169    0.587499  -0.0179017   0.426237  
H -2.03366   -3.30564   -4.83151    0.0332993 -0.00822501 -0.268348  
H  1.77322   -4.42711   -3.27427    0.494302  -0.107975   -0.178803  
H  1.36129   -2.95091   -1.29892    0.644198   0.0054128   0.527503  
H -2.65349   -0.453104   1.08176   -0.301294   0.209681    0.0127906 
H -3.01872    0.878187   3.08831   -0.651638  -0.0697661   0.64129   
36
Energy=-232.093410155 Properties=species:S:1:pos:R:3:forces:R:3
C -4.99737    2.62846   -3.47345    0.595118   0.407472  -1.10075  
N -3.59729    2.90058   -3.16628   -1.76243    0.437089  -0.547192 
C -2.78312    3.38353   -4.24289   -0.537946  -0.134163  -0.645552 
C -2.99528    2.23074   -2.11913    0.660795  -0.651026   0.755438 
C -2.93427    2.83719   -0.853975   0.350425  -1.15999   -0.403388 
C -2.38374    2.14469    0.211518   0.441292   0.411639   0.770646 
C -1.73852    0.923568   0.0429538  1.17277   -1.52106   -1.77806  
C -0.928643   0.0312179  0.883351  -1.11662    1.74552    2.75287  
C -0.173972  -1.0714     0.760681  -1.51818   -0.892726  -0.470857 
C  0.206304  -1.99119    1.8877     1.9795     1.46786   -0.498536 
C  0.174213  -3.40006    1.89901   -0.18406    0.60493   -0.545262 
C  0.984712  -4.08949    2.77546   -0.525286   0.0288839  0.0947286
C  1.76754   -3.41078    3.68391    0.315833   0.0573397  0.57973  
N  2.58445   -4.18935    4.5791     0.746947   0.721773   0.173223 
O  3.6291    -3.70287    4.97839   -0.285113   0.275933  -0.193816 
O  2.20939   -5.28575    4.89449   -0.525818  -0.832266  -0.0135792
C  1.77527   -2.01739    3.76868   -0.402894  -0.265527  -0.53933  
C  1.06141   -1.30849    2.82777   -1.18051   -1.79289   -0.347187 
C -1.81412    0.334797  -1.21686   -0.788192   0.106941  -1.26151  
C -2.42444    0.954838  -2.29007   -0.355667   0.419456   1.21475  
H -5.63127    2.64907   -2.61674   -0.103951  -0.42143    0.790371 
H -5.1775     1.73604   -4.1108     0.255326  -0.0966937  0.581772 
H -5.35449    3.44479   -4.09171    0.0068676  0.450186  -0.202023 
H -1.79265    3.05641   -4.0357     0.996296  -0.336003  -0.188568 
H -3.10453    3.01577   -5.27171    0.302974   0.503897   1.14286  
H -2.76571    4.47784   -4.17142   -0.160259   0.0293229 -0.558756 
H -3.24713    3.84311   -0.682437  -0.488641   0.214627  -0.144394 
H -2.46086    2.66514    1.16363    0.404541  -0.35396    0.101003 
H -1.15692    0.461621   1.86739    0.627667  -0.854056   0.657026 
H -0.0209592 -1.44949   -0.263348   0.142252  -0.120961   0.645824 
H -0.430012  -4.01747    1.22776    0.1125     0.666671   0.0558329
H  0.96328   -5.16454    2.78093    0.141813  -0.154045   0.0262801
H  2.30828   -1.52473    4.54664    0.480454   0.173219   0.263394 
H  1.06459   -0.253289   2.78949    0.10687    0.746833   0.0865778
H -1.48891   -0.695807  -1.29879    0.0784794  0.296522  -0.338976 
H -2.57343    0.407027  -3.18016    0.0168507 -0.179329  -0.914586 
36
Energy=-231.821702454 Properties=species:S:1:pos:R:3:forces:R:3
C -1.08443   -3.60932    4.73812   0.761962   0.331006  -1.3585     
N -1.71087   -2.38665    4.24619   0.335167  -0.284237   1.92619    
C -2.99383   -2.06988    4.8028   -0.0827507  0.52325   -0.253563   
C -1.38129   -1.82274    3.02921   0.374589   0.533204  -0.976399   
C -0.401324  -0.818335   2.97503  -0.660466  -0.690215  -0.81727    
C -0.0269909 -0.292247   1.74987   0.126015   0.709612   0.158276   
C -0.701658  -0.607833   0.574662 -0.987571   0.399057   1.32133    
C -0.64327    0.0690565 -0.705658  1.3443     0.676862  -2.13725    
C -1.2196     1.18263   -1.18329  -2.01221    0.0375354  0.75453    
C -1.36646    1.93627   -2.48227   2.38086   -1.60325   -0.767629   
C -0.57531    3.10117   -2.53845  -0.284998  -0.162755  -0.000773392
C -0.221644   3.62182   -3.76492  -0.199374   0.300274   0.0893947  
C -0.694865   3.05353   -4.92762  -0.305872  -0.127639  -0.363391   
N -0.291486   3.64669   -6.17674  -0.786193   0.329887  -0.831928   
O -1.1507     4.13596   -6.89071  -0.0723481 -0.330975   0.479971   
O  0.872828   3.62911   -6.47051   0.822904  -0.0824751  0.244969   
C -1.54679    1.94764   -4.92517   0.144518   0.568801   0.684281   
C -1.81903    1.34396   -3.71732   0.687015   1.38424    1.80383    
C -1.66627   -1.60976    0.64652   0.025438  -0.510674  -0.0442225  
C -2.01543   -2.21942    1.8361    1.41704    0.584863   0.162008   
H -1.81147   -4.23588    5.20187  -0.360275  -0.272662   0.71332    
H -0.154248  -3.52438    5.34031  -0.705232   0.529008   0.105161   
H -0.760744  -4.17115    3.86878   0.221317  -0.307643  -0.486952   
H -3.14806   -2.80602    5.55465  -0.474384  -0.204774   0.949629   
H -3.06259   -1.02934    5.26058   0.0807319 -1.06977   -0.701343   
H -3.76027   -2.24711    4.03855  -0.297986   0.552229   0.0814305  
H  0.0375906 -0.394884   3.85094   0.225219  -0.294696   0.435655   
H  0.796944   0.415759   1.80642  -0.269844   0.108013  -0.513599   
H  0.072859  -0.507212  -1.3063   -0.206098   0.426934  -0.569517   
H -1.9478     1.68021   -0.522128  0.406279  -0.209373   0.407081   
H -0.173258   3.62697   -1.66738  -0.362479  -0.592318  -0.111948   
H  0.385633   4.50817   -3.8076    0.205355   0.063791  -0.0988289  
H -1.9793     1.59473   -5.83093  -0.0317554 -0.268693  -0.465801   
H -2.40618    0.469834  -3.6393   -0.399237  -0.696346  -0.0852943  
H -2.04816   -1.99353   -0.292363 -0.358525   0.184483   0.10278    
H -2.64911   -3.06346    1.81146  -0.701111  -0.53455    0.164379   
36
Energy=-233.117537256 Properties=species:S:1:pos:R:3:forces:R:3
C -6.8633     0.234432    1.34285   -0.432008    0.0387732  -0.458028 
N -6.11034   -0.00287304  0.126005  -1.1555     -0.049606    0.277602 
C -6.80379    0.124028   -1.14976    0.884216   -0.128824    0.186116 
C -4.73596   -0.0813872   0.152378   0.958176   -0.389554    0.233131 
C -3.92779    0.92397    -0.38855    0.514544   -1.1034     -0.300369 
C -2.55018    0.789086   -0.349584  -0.50754     0.724374   -1.04724  
C -1.87592   -0.281756    0.184715  -0.487366   -1.22697     0.63515  
C -0.458739  -0.453376    0.180354   0.823077    0.796685   -0.0492278
C  0.441209   0.537478   -0.058431  -0.566993   -1.10868    -0.32936  
C  1.84491    0.330967   -0.238275   1.01094    -0.791716    0.130128 
C  2.45087   -0.910258   -0.615269   0.412142    1.4479      0.513354 
C  3.82931   -1.03832    -0.608852   0.00967377 -0.0387843   0.066238 
C  4.63068    0.0540621  -0.273327  -0.173523   -0.627007    0.0342415
N  6.06511   -0.072179   -0.183162  -1.32081     1.37275    -0.45008  
O  6.56525   -1.11286    -0.48117    0.695405   -1.2686     -0.089562 
O  6.64909    0.949747    0.105208   0.657666    0.0467268   0.298075 
C  4.0447     1.27521    -0.0063569  1.28906     0.860138    0.718036 
C  2.69742    1.40649     0.0488615 -0.818042    0.026285   -0.421493 
C -2.67495   -1.3059      0.71814   -0.700287   -0.201942    0.77068  
C -4.06929   -1.20803     0.702797   0.635735    0.833557    0.788753 
H -6.25368    0.147201    2.21476    0.549299   -0.743605    0.476636 
H -7.81724   -0.338183    1.46829    0.889871    0.135517   -0.372029 
H -7.09948    1.28394     1.35604   -0.699352    0.826099   -0.084834 
H -7.20765   -0.8408     -1.35163   -0.638539   -1.0015     -0.352477 
H -7.62365    0.827746   -1.27995    0.283759    0.437218    0.601062 
H -6.03915    0.285163   -1.90185   -0.0139349   0.290766   -0.241013 
H -4.36032    1.7046     -0.969937  -0.216671    0.564343    0.0190949
H -1.97795    1.48557    -0.920029   0.296941    0.678176   -0.0108193
H -0.0871243 -1.42306     0.473125  -0.0231258  -0.164713   -0.204556 
H  0.105622   1.54525    -0.169743  -0.182653    0.401152   -0.0620356
H  1.83508   -1.70836    -0.920672  -0.483231   -0.736337   -0.143726 
H  4.35873   -1.9636     -0.813916  -0.365957    0.00730282 -0.115746 
H  4.72506    2.0882      0.286561  -0.466619   -0.240728   -0.289934 
H  2.23937    2.35498     0.259781   0.0380347   0.224142    0.189191 
H -2.17587   -2.14177     1.25105   -0.535139    0.485681   -0.576488 
H -4.63961   -1.88233     1.31866   -0.161253   -0.375623   -0.338477 
36
Energy=-232.343496587 Properties=species:S:1:pos:R:3:forces:R:3
C -6.31187   -1.1367    -2.55196    0.157852     0.990176   -0.736382 
N -5.79735   -0.104288  -1.66768    1.2904       0.229537    0.517895 
C -6.6358     0.931978  -1.06806   -1.02865     -1.33442    -0.918776 
C -4.53696   -0.257465  -1.13501    1.66803     -0.188764    0.218072 
C -4.33838   -0.612678   0.203221   0.794459     0.715278   -0.516105 
C -3.04944   -0.739161   0.693245  -0.48378      0.26312     0.894912 
C -1.90336   -0.535344  -0.0359744 -0.0325398    2.08226    -1.44478  
C -0.563622  -0.377509   0.486271   1.01234     -0.456542    0.741559 
C  0.34031    0.637434   0.447361  -1.34142     -1.12119    -0.794836 
C  1.72949    0.546027   0.777736   1.1314      -1.05498     0.729595 
C  2.50689   -0.645825   0.619319   0.0658525    1.48963     0.762327 
C  3.79086   -0.708793   1.1331     0.143839    -0.0176871   0.138938 
C  4.34319    0.403004   1.77101    0.0633808    0.245526   -0.573698 
N  5.67409    0.382454   2.33223   -1.64679     -1.41089     0.190879 
O  6.2374     1.40425    2.57834    0.595108     1.00277    -0.0289651
O  6.04298   -0.732222   2.63212    0.853667    -0.401732    0.0492978
C  3.62613    1.58101    1.83417    0.958565     0.866939    1.04488  
C  2.34812    1.64572    1.38924   -0.83582     -0.0168028  -0.727753 
C -2.08754   -0.163553  -1.3775    -0.380676    -0.292521   -0.900527 
C -3.37149   -0.0285145 -1.91346    0.269381    -1.39204     0.334206 
H -7.27883   -1.48864   -2.26804   -0.599362    -0.660555    0.906866 
H -5.64494   -1.99249   -2.82846   -0.286344     1.05974     0.835726 
H -6.54272   -0.589693  -3.44914    0.000715246  0.0447257  -1.24533  
H -7.45382    0.358407  -0.698452  -1.40723     -0.159253    0.748502 
H -6.32896    1.58171   -0.250716   0.953896    -0.438684   -0.445358 
H -7.03466    1.51551   -1.89066    0.0185966    0.571611   -0.148112 
H -5.15919   -0.625406   0.881889  -0.409354    -0.339702    0.246183 
H -2.93945   -0.840276   1.74948    0.0607822   -0.431549    0.640126 
H -0.297912  -1.27994    1.01458    0.623137    -0.253026    0.206503 
H  0.0433245  1.60091    0.0950366 -0.342402     0.425099   -0.294215 
H  2.09748   -1.45667    0.0860765 -0.370753    -0.747869   -0.318494 
H  4.41443   -1.59721    1.11435   -0.289521     0.00563073 -0.257713 
H  4.09911    2.41035    2.38016   -0.29313     -0.223955   -0.456852 
H  1.78716    2.5604     1.44052   -0.0805401    0.212623    0.21625  
H -1.19434   -0.0876074 -2.03185   -0.768615     0.224913    0.481489 
H -3.47995    0.0239288 -2.98337   -0.0644709    0.512584   -0.0963119
36
Energy=-231.737309548 Properties=species:S:1:pos:R:3:forces:R:3
C  0.49692   3.88562   3.83534  -0.234027 -0.930144    0.319553  
N -0.852868  3.56131   3.40335  -0.431365 -0.129609    0.680744  
C -1.98788   4.41666   3.74705   1.51507   1.07898    -0.310224  
C -1.05358   2.60146   2.43682  -0.040525 -1.44499    -0.883684  
C -1.38793   2.93662   1.12063  -0.502495 -0.994913    0.670861  
C -1.5938    1.93189   0.190241 -0.837641  0.323819   -0.541378  
C -1.50342   0.585711  0.44801   0.535017 -0.26686     2.37918   
C -1.75607  -0.566787 -0.371959  0.790944 -1.72992    -2.81117   
C -0.805044 -1.2219   -1.08965   0.325994  0.560994    0.747686  
C -0.766723 -2.29163  -2.10191  -2.32926  -0.107299   -1.0105    
C -0.634891 -1.99276  -3.49591  -0.384819 -1.17053     1.22201   
C -1.07654  -2.90006  -4.44369   0.122505 -0.371644   -0.16549   
C -1.61423  -4.12378  -4.04186   0.175983 -0.0194275   0.386528  
N -2.11981  -5.10694  -4.97155   0.639901  2.05148    -0.637769  
O -3.05615  -5.77448  -4.65592  -0.635933 -0.965735    0.485451  
O -1.61367  -5.05251  -6.07127   0.113872 -0.496054   -0.452931  
C -1.64847  -4.44777  -2.70032  -0.902827 -1.43249    -0.210948  
C -1.27499  -3.55162  -1.7554    0.680452  0.811362    0.596582  
C -1.18304   0.23402   1.76919   0.828846  0.257998    0.713696  
C -0.963274  1.21674   2.7387    0.838832  0.149341   -0.897278  
H  0.509205  4.72416   4.49579  -0.161272  1.00165    -0.0750721 
H  1.32353   3.96178   3.08398  -1.12298   0.0661896   0.131781  
H  0.732864  3.08261   4.51131   0.891889 -0.797207    0.331413  
H -1.97802   5.13174   2.95755  -0.669273  1.32578    -0.758288  
H -3.02131   4.09012   3.8457    0.566609 -1.03057     0.077453  
H -1.67102   4.95453   4.63394  -0.329361  0.00157593  0.396225  
H -1.64371   3.94012   0.871514  0.221922  0.484842   -0.231826  
H -2.01206   2.21789  -0.748488  0.148652  0.227745   -0.771831  
H -2.77733  -0.907195 -0.444351 -0.282434  0.118637   -0.238313  
H  0.22877  -1.03056  -0.901944  0.678629  1.14978     0.316219  
H -0.175354 -1.08998  -3.78445   0.144505  0.882836   -0.279141  
H -1.07472  -2.71671  -5.51367   0.224255  0.245604    0.213614  
H -2.11595  -5.40957  -2.44339   0.398391  0.408233    0.0582323 
H -1.30405  -3.80039  -0.710788 -0.231749 -0.0724251   0.204439  
H -0.999072 -0.835617  2.00112  -0.325949  0.864432    0.00893526
H -0.495882  0.9304    3.66541  -0.42036  -0.0514477   0.335231  
36
Energy=-232.077273833 Properties=species:S:1:pos:R:3:forces:R:3
C  0.217784  4.30074    3.52553   -0.107963   0.00282329  0.664434 
N -0.333276  2.99325    3.8269     0.658671   1.18759     0.637614 
C -0.856614  2.75922    5.16708   -0.180854  -0.596434   -0.795664 
C -0.590124  2.09337    2.81694    0.0904327 -0.849681   -0.833012 
C -1.89462   1.76894    2.43027    0.922532  -0.887715    0.0887037
C -2.09846   0.845976   1.4183    -0.790698  -0.474356    0.378581 
C -1.1037    0.188976   0.735954   2.00892    0.741208    0.936502 
C -1.16457  -0.821388  -0.280833  -1.19395   -0.881111   -3.11065  
C -1.35877  -0.558124  -1.60057    0.316743   0.739585    0.333657 
C -1.57615  -1.33287   -2.83942   -0.931883  -2.19839     0.864142 
C -2.86736  -1.42564   -3.45108    1.63621   -0.581065    0.137868 
C -3.17296  -2.50375   -4.26398    0.109365  -0.159377   -0.424434 
C -2.20953  -3.48067   -4.51996    0.306951   0.241558    0.151315 
N -2.46352  -4.64892   -5.33053   -1.57531    1.47399     0.365041 
O -2.05095  -5.70536   -4.96216    0.81686   -0.955147    0.123557 
O -3.21692  -4.4556    -6.25979   -0.014644  -0.254035   -0.541216 
C -0.935897 -3.3354    -4.00751    0.520758  -1.57276    -0.50903  
C -0.633898 -2.31916   -3.164      0.0938316  1.11574     0.411969 
C  0.211033  0.493739   1.12384    0.573265   0.897394    0.109671 
C  0.461455  1.42252    2.13807   -0.534493   0.571745   -0.924834 
H  0.429355  4.42151    2.48623    0.632597  -0.443095   -0.699106 
H  1.08555   4.63782    4.14761   -0.527835  -0.621071   -0.381869 
H -0.583493  5.00595    3.65991   -0.478377   0.798951    0.532014 
H -0.100018  2.21516    5.68312    0.797527  -0.53718     0.815687 
H -1.13433   3.58393    5.82059   -0.070613   0.428274   -0.726993 
H -1.68529   2.0695     5.04938   -0.402745   0.0434331   0.237598 
H -2.72375   2.09833    3.01211   -0.428509   0.418669    0.0227468
H -3.09652   0.49915    1.27147   -0.694807   0.110844   -0.404661 
H -1.06883  -1.85094    0.0272986 -0.208433  -0.209433    0.14528  
H -1.27512   0.443744  -1.96095   -0.370505   1.20981     0.5676   
H -3.56464  -0.651923  -3.29422   -0.718083   0.508505    0.331247 
H -4.14894  -2.67978   -4.70552    0.0581705  0.376519    0.138785 
H -0.23168  -4.15469   -4.21356   -0.133978   0.552687    0.0695257
H  0.355582 -2.20615   -2.76138    0.178727  -0.173703    0.190341 
H  1.04823   0.0658567  0.534116  -0.561108   0.24758     0.697189 
H  1.46137   1.80579    2.24987    0.203226  -0.272345    0.400404 
36
Energy=-231.582522469 Properties=species:S:1:pos:R:3:forces:R:3
C -4.80834   -0.295315 -4.55422   0.716477  -0.125847    0.476754   
N -4.81665    0.409184 -3.2841   -1.08479    0.920976   -1.19396    
C -5.97976    1.23657  -2.97011  -0.223351  -1.71459     0.0026286  
C -3.89336    0.14818  -2.29658   1.21784   -0.0858532   0.741731   
C -4.22905   -0.564278 -1.14064   0.840518   0.917876    0.0832621  
C -3.26623   -0.786834 -0.170615 -0.750368   0.00271052  0.855349   
C -1.96459   -0.352792 -0.235068  1.61023    2.16049    -1.16963    
C -0.947996  -0.283272  0.795612  0.496532  -0.735544    1.07947    
C  0.22806    0.395529  0.865148  0.0303461  2.16976     0.910326   
C  1.23607    0.57127   1.9952   -0.471414  -2.28248    -0.957628   
C  2.49219    1.25585   2.05403  -1.48527   -1.16738     0.125506   
C  3.50311    0.779534  2.87116   0.104578  -0.27518     0.476222   
C  3.28525   -0.345264  3.66831  -0.386583   0.256849   -0.467601   
N  4.30884   -0.935697  4.49781   0.121035   1.73293     0.11672    
O  5.01338   -1.76467   4.00957   0.46817   -1.0326     -0.294723   
O  4.44389   -0.430545  5.59102  -0.0634137 -0.308044    0.215945   
C  2.04086   -0.942892  3.68166   0.503144  -1.37662     1.09577    
C  1.0574    -0.527684  2.84746  -0.153385   0.634971    0.322208   
C -1.61717    0.376906 -1.38341  -0.162811  -0.106632   -1.57925    
C -2.55736    0.620768 -2.38868   0.369107  -1.31099     0.0895863  
H -4.51031    0.366216 -5.33718  -0.379551   0.788193   -0.944074   
H -5.70003   -0.897747 -4.86337   0.37286    0.708925    0.702991   
H -3.96048   -0.955598 -4.50324   0.269115  -0.787556    0.149931   
H -6.19973    0.992833 -1.95672  -0.491367   0.112709    1.11446    
H -6.01792    2.32226  -3.0346    0.860998   0.0145969  -0.574074   
H -6.77465    0.790904 -3.55816  -0.469997   0.37135    -0.237061   
H -5.24767   -0.791484 -0.927886 -0.398548  -0.452344   -0.0313298  
H -3.60005   -1.17861   0.763745 -0.174738  -0.637553    0.479413   
H -1.20682   -0.943877  1.60845  -0.0165012 -0.164851    0.331617   
H  0.427284   1.18631   0.175514 -0.0149561  0.101266   -0.956735   
H  2.62232    2.13573   1.48983   0.267072   0.663092   -0.65385    
H  4.50236    1.20125   2.91725  -0.316576   0.292674   -0.228573   
H  1.9409    -1.84587   4.30155  -0.223917   0.467371   -0.215827   
H  0.0894467 -0.993477  2.85376   0.18618   -0.276551    0.14934    
H -0.55375    0.659949 -1.52757  -1.06295   -0.01746    -0.0144062  
H -2.20902    0.969774 -3.3458   -0.103718   0.541345   -0.000506972
36
Energy=-231.693487025 Properties=species:S:1:pos:R:3:forces:R:3
C  1.46371   1.23406   -4.9479   -0.838045   -0.155548    0.345634  
N  1.32902  -0.0157053 -4.21747   0.817397   -0.448899    0.0102013 
C  2.07941  -1.2062    -4.60804   0.0262776   1.06364    -0.822472  
C  0.771074 -0.0284952 -2.95878  -1.07335     0.301238    1.22542   
C  1.55073  -0.170735  -1.80622  -1.16615    -0.533432    0.0111011 
C  0.938197 -0.192373  -0.564512  0.701875   -0.871315    0.501683  
C -0.414478 -0.0895884 -0.348851 -2.3392     -0.119231   -1.45843   
C -1.23418  -0.29258    0.826475 -0.345997    0.246418    1.92431   
C -2.48146   0.178408   1.09328  -1.47395    -0.362135   -0.623746  
C -3.45811   0.0919014  2.23568   2.29417     0.34044     1.02809   
C -4.3042    1.15144    2.69553   0.94219    -1.53552    -0.0319765 
C -4.6746    1.21343    4.02801  -0.17177    -0.288956    0.418025  
C -4.25629   0.221271   4.9161    0.211903    0.0270394  -0.626804  
N -4.55243   0.248413   6.32897  -1.39299     0.655405   -0.890226  
O -3.74723   0.737807   7.0598    0.877874    0.100962    0.770763  
O -5.6693   -0.113773   6.62889   0.0711383  -0.27099     0.248608  
C -3.52283  -0.850356   4.44757   0.230646   -0.678954    1.66816   
C -3.10204  -0.899794   3.16074  -0.270157   -0.0907409  -0.79184   
C -1.21112   0.0387586 -1.49808   0.0561249   0.884994   -1.3945    
C -0.633124  0.0690025 -2.77048   0.325921    1.06315     0.716502  
H  1.8567    1.07156   -5.927     0.838327   -0.270998   -0.422058  
H  1.95349   2.11857   -4.46688  -0.0575266  -0.983664    0.0344001 
H  0.444821  1.49712   -5.17171  -0.734628    0.77455     0.0737311 
H  2.77177  -0.808751  -5.31332   0.969133   -0.0604473  -0.784277  
H  2.66668  -1.79974   -3.91006  -0.468231    0.3331      0.560869  
H  1.41006  -1.84012   -5.17934  -0.238912   -0.52534     0.125151  
H  2.58214  -0.424714  -1.88477   0.540283    0.250986    0.00337428
H  1.54126  -0.473221   0.269388  0.508386    0.234914    0.618139  
H -0.717707 -0.840809   1.599     0.145674    0.0860234   0.512493  
H -3.08634   0.560947   0.30056   0.286817    0.938595   -0.832457  
H -4.65826   1.86102    2.0023   -0.134907    0.802911   -0.511454  
H -5.25403   2.02076    4.465    -0.00790976  0.00712112 -0.475292  
H -3.19216  -1.58062    5.20056  -0.174972    0.109603   -0.53872   
H -2.52833  -1.73103    2.7949    0.227334   -0.104036    0.114797  
H -2.29728   0.22704   -1.36938   0.975115   -0.440828   -0.462651  
H -1.23313   0.400214  -3.60085  -0.157881   -0.480052   -0.244544  
36
Energy=-231.753126399 Properties=species:S:1:pos:R:3:forces:R:3
C -6.83466   0.576613 -1.18819     0.382595    1.09087   -0.235253   
N -6.03204   0.772981  0.0079254   0.441779    0.519482   0.113718   
C -6.63093   1.12117   1.29559    -1.16031    -1.21466   -1.01657    
C -4.7154    0.370217  0.00701675  1.56701    -0.168729  -0.222548   
C -4.2952   -0.784011  0.6761      0.791402    0.961898  -0.0424139  
C -2.95628  -1.13676   0.656499   -0.0634668  -0.512206   0.981361   
C -1.96241  -0.430906  0.0234173   0.575903    2.86357   -0.452833   
C -0.524362 -0.544167  0.162023    1.46762    -1.09081    0.287754   
C  0.4858    0.355051  0.0216831   0.159526    1.41882    0.70089    
C  1.98289   0.346726  0.154306   -0.673973   -2.25498   -1.23346    
C  2.89575   0.991793 -0.740425   -0.461728   -1.09927    1.16179    
C  4.16596   0.473668 -0.926545    0.156003   -0.0386045  0.134712   
C  4.57152  -0.65481  -0.212307    0.0641902   0.43051    0.524166   
N  5.88312  -1.23578  -0.38194    -1.5097      0.433554  -1.48278    
O  6.3612   -1.90446   0.48193     0.471383   -0.398986   0.952391   
O  6.32624  -1.07996  -1.49903     0.871879    0.101715  -0.335339   
C  3.72244  -1.21432   0.721429    1.00153    -1.32042    0.54099    
C  2.45632  -0.757876  0.876589   -0.421894    0.515762   0.274665   
C -2.36744   0.738531 -0.640073   -0.987846    0.475808  -0.946543   
C -3.70966   1.12888  -0.648467    0.234854   -1.15352   -0.748512   
H -7.86477   0.406367 -0.96598    -0.633184   -0.835029   0.474956   
H -6.47897  -0.129863 -1.98065     0.0638181   0.380952   1.2527     
H -6.87212   1.56414  -1.61341    -0.00317555  0.696483  -1.13525    
H -6.79857   0.165008  1.73422    -0.486994   -0.923257   1.23021    
H -6.16597   1.73041   2.06823     0.668062    0.300688  -0.935986   
H -7.61381   1.50575   1.04594    -0.137719    0.442062   0.20998    
H -4.96144  -1.29723   1.32971    -0.349936   -0.459267   0.0290476  
H -2.65062  -1.91856   1.31476     0.13093    -0.780524   0.159275   
H -0.270838 -1.5675    0.391396    0.519981   -0.395135   0.00739956 
H  0.265953  1.39922  -0.0230068  -0.972121    0.679821  -0.630909   
H  2.59503   1.87496  -1.22931    -0.300484    0.648554  -0.643762   
H  4.88785   0.86403  -1.63716    -0.316627    0.248172   0.0876988  
H  4.08386  -2.12226   1.22605    -0.232029    0.515808  -0.000347646
H  1.79282  -1.19396   1.60015    -0.0898421  -0.283341   0.0133898  
H -1.61897   1.28581  -1.25002    -0.731232   -0.24495    0.625969   
H -4.02187   1.88422  -1.34934    -0.0361998   0.449171   0.299433   
36
Energy=-231.964036534 Properties=species:S:1:pos:R:3:forces:R:3
C -2.52519    4.44943    -3.76211   -0.143176  -0.730047    0.305425  
N -1.83699    4.22902    -2.5021    -0.336677   1.26603     0.363585  
C -1.56123    5.36966    -1.63452    0.112942  -0.102451   -1.03554   
C -1.71958    2.97635    -1.9428     0.167197  -1.49903     0.183149  
C -2.47511    2.58966    -0.830996   1.10904   -0.374125   -0.0683809 
C -2.30801    1.32272    -0.297643  -0.104065   0.928424    0.955942  
C -1.43312    0.375343   -0.77077    1.4011     1.14605    -0.489903  
C -1.17668   -0.858806   -0.0892794 -0.352049  -1.38545     1.3369    
C -1.05768   -1.1012      1.24331   -3.03758   -0.547517    0.0925089 
C -1.17552   -2.47609     1.89456    1.92059    0.730801   -0.501211  
C -1.72745   -3.05119     3.08393    1.06862    0.590574   -1.45361   
C -1.1654    -4.1944      3.62587    0.103668  -0.282269   -0.135632  
C -0.0852677 -4.80991     2.99141   -0.130078   0.00913202 -0.391522  
N  0.559557  -5.99261     3.51319   -1.28166    1.5235      1.18984   
O  1.64244   -6.2943      3.11533    0.901018  -0.540929   -0.650492  
O -0.0311397 -6.49739     4.44314   -0.0201249 -0.83342     0.268863  
C  0.379965  -4.30764     1.7926     1.4498    -1.01915    -0.241966  
C -0.118131  -3.15841     1.27623   -0.467629  -0.468004   -0.204925  
C -0.657074   0.755068   -1.87775   -0.262923  -0.108486   -0.955025  
C -0.797036   2.02297    -2.44945   -1.14948   -0.686242   -0.10869   
H -1.82897    4.75858    -4.50989    0.584366   0.9739     -0.542142  
H -3.446      5.0857     -3.79174    0.806319  -0.344918    0.538369  
H -2.78691    3.46652    -4.11256   -0.605785  -0.579412   -0.0734798 
H -1.72697    6.20045    -2.28033   -0.11676    0.999746   -0.390487  
H -2.13728    5.56854    -0.732886  -0.231165  -0.641749    0.119287  
H -0.498597   5.37422    -1.41755    0.230005  -0.11794     0.437685  
H -3.05081    3.30964    -0.297448  -0.552362   0.225915    0.022035  
H -2.76988    1.12766     0.643939  -0.637884  -0.278982    0.356462  
H -1.1963    -1.70111    -0.763248   0.21754   -0.332131   -0.0942645 
H -1.21759   -0.311169    1.94395    0.182386   0.60404     0.230101  
H -2.57773   -2.60785     3.51969   -0.619249   0.476608    0.556378  
H -1.48226   -4.64836     4.55968   -0.273838   0.274066   -0.181491  
H  1.25524   -4.81355     1.3595    -0.49666    0.223442   -0.00409728
H  0.244754  -2.76396     0.345284   0.360022  -0.111014    0.0291269 
H -0.0113337 -0.00968291 -2.35727   -0.264237   0.769264    0.420369  
H -0.370327   2.19918    -3.42213    0.468771   0.241795    0.116837  
36
Energy=-231.771253961 Properties=species:S:1:pos:R:3:forces:R:3
C -0.493598   3.48251   4.50334   -0.0877064  0.583745  -0.146296 
N -1.2126     3.69544   3.26158   -1.7618     0.133659   0.831266 
C -1.85332    4.9807    2.98671    1.61085    0.200106   0.77862  
C -1.16271    2.77635   2.23759   -0.178432  -1.3183    -0.568762 
C -0.46718    3.02935   1.0507    -1.10512   -0.59112   -0.0365836
C -0.460806   2.07705   0.0454206 -0.159591   0.76086   -0.937834 
C -1.102      0.863618  0.102466  -1.56754   -1.03834    1.69125  
C -1.34739   -0.166232 -0.880951   0.673699  -1.43351   -1.6081   
C -1.30201   -1.51314  -0.700724  -1.02334   -1.00596    0.857297 
C -1.49549   -2.73529  -1.55757    1.30806    1.66175   -1.37957  
C -0.723373  -3.9387   -1.48271   -1.01111    1.21173   -0.667568 
C -0.534372  -4.71206  -2.61528   -0.120991  -0.0504263 -0.236267 
C -1.12925   -4.3405   -3.82199   -0.492447  -0.398119   0.576224 
N -0.940276  -5.11901  -5.0237     1.25169    1.14461    0.732488 
O -1.87207   -5.41826  -5.70501   -0.902033  -0.307276  -0.387145 
O  0.229419  -5.29202  -5.28904    0.383554  -0.648329  -0.289085 
C -1.95287   -3.23343  -3.86563   -0.407609  -0.174465  -1.80913  
C -2.10413   -2.43208  -2.78378   -0.270595   0.0493998  0.672171 
C -1.81687    0.602156  1.28249    0.319462   0.0432256  1.52256  
C -1.84611    1.53446   2.32362    1.19756   -0.531257  -0.214076 
H -0.411949   2.44313   4.73248   -0.599606  -0.862191   0.288816 
H -0.832726   4.05992   5.40068   -0.137362  -0.481832  -1.00934  
H  0.534081   3.73649   4.3115     0.91353    0.67307    0.109504 
H -1.12582    5.47429   2.38516    0.48578    1.19976   -0.852211 
H -2.80727    5.11988   2.48179   -0.142371  -1.08609    0.254403 
H -1.84641    5.49874   3.93953   -0.411282   0.21111    0.119299 
H -0.0848173  4.00314   0.850657   0.495299   0.303706   0.0163922
H -0.0694266  2.37357  -0.901602   0.669614   0.0546301 -0.484013 
H -1.51424    0.211733 -1.87764    0.290137   0.0067222 -0.431675 
H -1.32184   -1.9185    0.287155   0.819246   0.364986   1.083    
H -0.32809   -4.23602  -0.552769   0.572459  -0.182319   0.750657 
H  0.0932311 -5.59698  -2.6541    -0.0929998  0.138716   0.409102 
H -2.36355   -2.97054  -4.85145   -0.0767719 -0.082571   0.564616 
H -2.74182   -1.56824  -2.81651    0.0198011  0.217284  -0.196712 
H -2.26536   -0.404188  1.41622    0.0710343  1.04561   -0.0233575
H -2.19659    1.21577   3.29049   -0.533072   0.18742    0.0200693
36
Energy=-232.345218729 Properties=species:S:1:pos:R:3:forces:R:3
C -6.24806   -2.15284   -1.81934     0.261758   0.444178   -0.0358764  
N -4.93414   -2.00251   -2.41829     0.617174  -0.453219   -0.728416   
C -4.70775   -2.4077    -3.80431    -1.56999   -0.0536631   0.287938   
C -3.93658   -1.26174   -1.82509     0.814175   0.426614    1.14487    
C -3.55069   -0.0116136 -2.31983     0.902637  -0.667462    0.443378   
C -2.53101    0.68626   -1.69474     0.3138     0.44274    -1.06015    
C -1.83147    0.248403  -0.596686    0.984265  -2.42207     1.12265    
C -0.601862   0.732393  -0.00161605 -0.389407   0.937466   -0.407728   
C  0.182819   0.217791   0.982344   -0.616659   1.64517    -2.25547    
C  1.21326    1.06778    1.53761     0.760444  -0.202154    0.608014   
C  1.89181    2.2328     1.05567    -0.390523  -1.1574      1.11981    
C  2.92407    2.78775    1.79256     0.0736448 -0.11381    -0.000891133
C  3.27786    2.23583    3.02475     0.128744   0.13142    -0.516925   
N  4.39955    2.73784    3.78073    -1.82145   -0.489216    0.328559   
O  5.12256    3.52984    3.25923     1.0737     0.793543   -0.585155   
O  4.4464     2.37279    4.93531     0.537457  -0.071682    0.35765    
C  2.55598    1.17316    3.53023     1.04241   -0.5165      1.35625    
C  1.58115    0.580253   2.79974    -0.2523     0.118696   -0.152598   
C -2.19811   -1.01207   -0.0980516  -1.3748    -0.840179    0.366824   
C -3.22471   -1.74812   -0.696636   -0.420227   1.13977     0.722231   
H -6.25457   -2.9879    -1.15442    -0.240321  -1.26764     0.139262   
H -7.1521    -2.16603   -2.47975     1.17881   -0.0320841   0.114414   
H -6.35059   -1.33409   -1.129      -0.297366   0.82285     0.13671    
H -5.50634   -1.91203   -4.30562    -0.808893   0.385061   -1.28968    
H -3.80876   -2.18668   -4.37641     0.282487   0.117926    1.03824    
H -4.94174   -3.46555   -3.85424     0.316387  -0.454803   -0.174429   
H -3.91784    0.329507  -3.25968    -0.419727   0.324684   -0.251102   
H -2.15193    1.54675   -2.19853    -0.02331    0.796565   -0.142798   
H -0.341093   1.69473   -0.413917    0.20523    0.404656    0.222535   
H  0.0621309 -0.800481   1.28096     0.120523  -0.0204118   0.560598   
H  1.5761     2.67154    0.151647   -0.0829337  0.336551   -0.849993   
H  3.53011    3.62555    1.46201    -0.337414  -0.0671458  -0.208911   
H  2.90455    0.75915    4.48768    -0.400777   0.19932    -0.370738   
H  1.0205    -0.248913   3.18972     0.113852  -0.202587    0.187813   
H -1.73234   -1.36218    0.846528   -0.514459   0.00180363 -0.994383   
H -3.63674   -2.58658   -0.16143     0.23306   -0.436985   -0.23251    
36
Energy=-233.321020826 Properties=species:S:1:pos:R:3:forces:R:3
C -3.96231   1.52263    1.86413     0.260889   -1.44788     0.558827 
N -3.33597   1.8016     0.590203   -2.82131     0.558708    0.871181 
C -4.0934    2.50911   -0.383641    0.245513    0.814469   -0.592373 
C -2.06433   1.4546     0.371125    2.59263    -0.620375    0.0546562
C -1.70538   0.0867125  0.409585    0.630764    0.895256   -0.569972 
C -0.397603 -0.276409   0.18353    -0.162244   -1.08896     0.102236 
C  0.622106  0.631178  -0.0745753   0.241287    0.065723    0.136513 
C  2.01258   0.26315   -0.213363   -0.104973    0.390517   -0.328359 
C  2.55551  -0.936158  -0.00680696  0.152197   -1.74059     0.341941 
C  3.94667  -1.32518   -0.215561   -1.19088     0.529804    0.119102 
C  4.97493  -0.397054  -0.345501   -0.13408    -0.183519    0.374537 
C  6.24548  -0.839602  -0.521813    1.12588    -0.0644909  -0.607519 
C  6.49803  -2.20022   -0.69036     0.00854784  0.598764    0.184306 
N  7.83143  -2.63187   -0.905761    0.316306   -0.0952803  -0.269197 
O  8.73294  -1.80894   -0.959875   -0.398027   -0.162791    0.100047 
O  7.9926   -3.82846   -1.05236     0.280379   -0.221019   -0.0024402
C  5.47042  -3.12616   -0.571338    0.83238    -0.861469    0.232328 
C  4.21476  -2.69104   -0.286759   -0.767876   -0.214721    0.102777 
C  0.257889  1.97376   -0.144591   -0.0106569   0.475049    0.399891 
C -1.0163    2.39878    0.16998    -0.532185   -0.051061   -0.565956 
H -3.54562   2.1937     2.59522    -0.0948622   0.698284    0.524248 
H -3.628     0.526958   2.22395    -0.213314    0.17503    -0.255597 
H -5.06898   1.51069    1.95574     0.757717    0.283263   -0.740559 
H -4.8516    3.18442    0.0359691   0.202544   -0.347322    0.0394783
H -3.39408   3.11394   -0.960538   -0.0277896   0.26013    -0.17556  
H -4.54704   1.82221   -1.10289    -0.357325   -0.107204    0.0342472
H -2.45807  -0.671858   0.44054    -0.290216   -0.126702    0.327301 
H -0.167511 -1.34244    0.164361   -0.00937653  0.256531    0.0485244
H  2.68089   1.05323   -0.544655   -0.179129    0.0537579   0.0505779
H  1.965    -1.83258    0.303908    0.124471    1.05486    -0.243305 
H  4.80664   0.636272  -0.171215   -0.231482    0.600598   -0.0768419
H  7.09251  -0.167923  -0.624862   -0.169595   -0.00527697  0.142424 
H  5.76061  -4.17577   -0.607928   -0.315621    0.200751   -0.108085 
H  3.3812   -3.37517   -0.101402    0.471983    0.0926151  -0.215171 
H  1.02946   2.70665   -0.348331   -0.0716188   0.0278956   0.0373592
H -1.2058    3.4836     0.17381    -0.160921   -0.693348   -0.0315666
36
Energy=-232.450748317 Properties=species:S:1:pos:R:3:forces:R:3
C  6.42335   0.684337 -1.95106   -0.19116    0.966295   -0.507796   
N  5.98194   0.702657 -0.571082   1.6486     0.0303331  -1.34951    
C  6.85898   1.12015   0.46823    0.253104  -0.0983266   0.503475   
C  4.71821   0.356056 -0.309692  -2.83929   -0.58714     0.257051   
C  4.26879  -0.936922 -0.66699   -0.393075   0.743725    1.08667    
C  2.96882  -1.29959  -0.399101  -0.357119  -1.11396    -0.245162   
C  2.0409   -0.458495  0.202285  -1.96311    1.50133    -1.19742    
C  0.543143 -0.582644  0.0067099  1.29586   -1.69028     1.63103    
C -0.460149  0.24683   0.291574  -0.550907   3.37747    -0.718417   
C -1.93098   0.10701   0.304961   1.60922   -1.79381     0.055678   
C -2.94414   0.963217 -0.114618   0.978246  -0.179947   -0.242515   
C -4.23666   0.572955  0.0206724 -1.19662    0.0159069   0.512674   
C -4.54582  -0.615812  0.680017   0.108967   0.535528   -0.392184   
N -5.90675  -0.98185   0.836779  -0.446423  -0.046749    0.276939   
O -6.78645  -0.194558  0.521856   0.44504   -0.203165   -0.00621821 
O -6.116    -2.08149   1.31249   -0.280793  -0.164223    0.0193924  
C -3.53503  -1.46567   1.10845   -0.93267   -1.02472     0.0374939  
C -2.23972  -1.12624   0.876176   0.095777  -0.479056    0.231319   
C  2.49701   0.801441  0.582546   0.239122   0.679559   -0.235057   
C  3.75894   1.24874   0.249966   0.678157  -0.2541      0.702682   
H  7.34525   1.23973  -1.96108    0.674493  -0.0888955  -0.153975   
H  5.743     1.32427  -2.55123   -0.0539306 -0.340222    0.149261   
H  6.5431   -0.2492   -2.54047   -0.114732   0.0890598   0.974494   
H  6.88217   2.2014    0.661456   0.0741799 -0.00302666 -0.209163   
H  6.53082   0.62718   1.38309   -0.061016   0.0946311   0.209517   
H  7.86713   0.742327  0.278925   0.0304633  0.248801   -0.105595   
H  4.96369  -1.68605  -0.98142    0.233282  -0.0304778  -0.379672   
H  2.67272  -2.32229  -0.636063  -0.0809686  0.210647   -0.110128   
H  0.291047 -1.63218  -0.117958  -0.164343  -0.0430395  -0.470206   
H -0.329926  1.35026   0.411121   0.83652   -0.72712    -0.000257127
H -2.72499   1.84645  -0.660819   0.296044   0.661661   -0.155895   
H -5.07282   1.19167  -0.291184   0.222838  -0.0431853  -0.104799   
H -3.85237  -2.42433   1.5177     0.268051   0.231499    0.0793878  
H -1.40372  -1.78991   1.11669   -0.619894   0.204963    0.117109   
H  1.79873   1.48001   1.05786    0.11104    0.0101174  -0.10108    
H  4.01747   2.28687   0.511144   0.147046  -0.690086   -0.159126   
36
Energy=-232.329202737 Properties=species:S:1:pos:R:3:forces:R:3
C  2.10719  -4.98738    2.20326   -0.325425   0.411301   1.54362  
N  3.14484  -4.07372    1.77518    0.533761  -2.35361    0.393264 
C  4.51236  -4.46637    1.81229    0.2297    -1.11078   -0.579943 
C  2.81308  -2.88084    1.27276   -1.29435    2.63533   -1.23325  
C  2.15647  -1.9409     2.1015     0.988795   0.0754501 -0.973499 
C  1.8136   -0.710555   1.58972   -0.36594    0.436295   0.719299 
C  2.06344  -0.322577   0.279303  -1.40939   -1.19263    0.0440038
C  1.36552   0.876443  -0.206685   0.762244   1.23289   -0.735856 
C  0.136624  1.18247   -0.62133   -1.23658   -1.32167    1.88256  
C -0.458314  2.48201   -0.977805   1.34711   -0.145119  -0.650685 
C -1.17254   3.38442   -0.196026   0.83032   -0.802167   0.0857134
C -1.55845   4.56683   -0.738414  -1.017      0.980534  -0.68095  
C -1.34647   4.82053   -2.09273   -0.120361  -0.325576   0.710979 
N -1.79675   6.049     -2.63939   -0.383868   0.611292  -0.496239 
O -2.83133   6.55562   -2.23215    0.568431  -0.405343   0.0983767
O -1.10972   6.52223   -3.52445   -0.04318    0.10885   -0.0925009
C -0.642978  3.91546   -2.87597    0.12982    1.24567   -0.861366 
C -0.161425  2.77921   -2.30673    0.214136  -0.500265  -0.162255 
C  2.73979  -1.23839   -0.523127  -0.420985   0.146209  -0.464679 
C  3.01806  -2.51825   -0.0898896  0.695964  -0.158251   0.689267 
H  1.20789  -4.79244    1.64495   -0.268403  -0.112415  -0.610407 
H  1.81966  -4.71028    3.2392     0.0753455 -0.318587   0.0755635
H  2.29774  -6.08097    2.23484    0.488736   0.862449  -0.467697 
H  4.9954   -4.3727     2.79456   -0.136736   0.249171  -0.0355491
H  4.5119   -5.52233    1.54279    0.431176  -0.383198   0.0908907
H  5.10833  -3.96924    1.04247   -0.107822   0.255722   0.264751 
H  2.07836  -2.10639    3.1548    -0.248326  -0.313543   0.230719 
H  1.3602    0.0096219  2.27201   -0.0854002 -0.117227  -0.241695 
H  2.11692   1.6577    -0.281844  -0.13315    0.597597  -0.076671 
H -0.72534   0.47354   -0.564306   0.975014  -0.0819156  0.057551 
H -1.29865   3.22772    0.846089  -0.172808  -0.335133   0.606677 
H -2.11335   5.31556   -0.180987   0.170444  -0.151291   0.072493 
H -0.422966  4.22956   -3.89585   -0.0682122 -0.317024   0.148278 
H  0.467741  2.06794   -2.85029   -0.377175   0.389527   0.0320934
H  2.95349  -0.964481  -1.54942   -0.048236  -0.0677838 -0.0160208
H  3.47934  -3.2117    -0.810383  -0.17765    0.275243   0.633172 
36
Energy=-232.295885428 Properties=species:S:1:pos:R:3:forces:R:3
C  4.63021   1.49901    -4.05502    1.72702     0.803913   -0.889769 
N  5.00641   1.46562    -2.6541    -0.0287877   0.993171   -1.61765  
C  6.21628   2.04183    -2.17727    0.206335    0.222516    0.319042 
C  4.10202   0.953438   -1.81433   -2.3396     -0.959799    1.83986  
C  3.72704  -0.404173   -1.94744    0.154064    0.766992    1.12706  
C  2.7971   -0.937151   -1.08466   -0.0964989  -1.13806    -0.0603097
C  2.17694  -0.212764   -0.0743089 -2.20769     1.02493    -0.542365 
C  0.841983 -0.653765    0.466422   1.78542    -0.912418    1.18969  
C -0.26882  -0.031368    0.859498  -1.76182     2.8158     -1.3703   
C -1.51389  -0.463231    1.52842    2.17869    -1.34143    -0.052239 
C -2.82099   0.00481106  1.43859    0.870498   -0.0487027  -0.647226 
C -3.78397  -0.576114    2.19781   -0.901486   -0.182332    0.928167 
C -3.4452   -1.5456      3.14058   -0.202504    0.263221   -0.568084 
N -4.46546  -2.11621     3.94318   -0.405793   -0.00469485  0.418478 
O -5.63429  -1.99995     3.60672    0.494567    0.045206   -0.0537859
O -4.10243  -2.67709     4.9595    -0.0763516  -0.209984    0.116906 
C -2.13887  -2.00551     3.23801   -0.494787   -1.09619     0.693598 
C -1.19358  -1.50079     2.40213    0.247029   -0.354462    0.324312 
C  2.57377   1.11408     0.0742822 -0.36081     0.578951   -0.214821 
C  3.42691   1.72263    -0.822929   0.966086   -0.193617    0.246515 
H  4.95881   0.575191   -4.49891   -0.243917   -0.748225   -0.512534 
H  5.30208   2.2498     -4.52142   -0.362928   -0.0585496   0.100423 
H  3.61235   1.74874    -4.42221    0.391462   -0.231812    1.15796  
H  6.27415   3.13607    -2.25629    0.0169681  -0.0555768  -0.188254 
H  6.30663   1.78065    -1.12309   -0.0660755   0.0847306   0.0851807
H  7.07476   1.57561    -2.66778    0.0664871   0.177636   -0.241126 
H  4.27582  -1.05891    -2.59015    0.00827249 -0.0144425  -0.45226  
H  2.57396  -2.0006     -1.17965   -0.163926    0.203621   -0.0497967
H  0.970392 -1.68148     0.794949  -0.389167   -0.380339   -0.308807 
H -0.526304  1.01388     0.559551   1.12238    -0.397992   -0.1717   
H -3.10273   0.705932    0.693268  -0.00362292  0.649039   -0.377659 
H -4.82291  -0.261317    2.1708     0.170174   -0.0227387  -0.18279  
H -1.97052  -2.83806     3.92045    0.188441    0.280771   -0.0877739
H -0.167262 -1.87915     2.37517   -0.612391    0.0866075   0.358609 
H  2.11174   1.70527     0.855943  -0.0270827   0.0223851  -0.0961436
H  3.62756   2.79698    -0.687791   0.151338   -0.668132   -0.220419 
36
Energy=-232.053143553 Properties=species:S:1:pos:R:3:forces:R:3
C  3.44612  -4.14501    3.02199   1.59823    -0.409775   0.519609 
N  3.37357  -2.74179    3.38213  -0.0568606  -0.791647  -0.589735 
C  4.08096  -2.1611     4.47252   0.53827    -0.857302   0.702081 
C  2.63535  -1.95945    2.58938  -1.52231     1.62527   -2.12675  
C  1.25459  -2.23081    2.44344   0.600003    1.27256   -0.026635 
C  0.489386 -1.42774    1.62933  -1.17611    -0.156258  -0.166594 
C  0.994267 -0.349197   0.913803  0.792064    0.200622  -2.53342  
C  0.40044   0.197856  -0.370826 -1.17633     0.537922   2.23964  
C  0.841573  1.15397   -1.18753   2.57781    -0.322597  -1.19255  
C  0.213048  1.84265   -2.33094  -1.05116    -0.593936   1.22651  
C  0.498559  1.79842   -3.69188   0.0687487  -0.648242   1.02778  
C -0.276851  2.50502   -4.5525   -0.502796    1.31312   -0.929122 
C -1.26842   3.35634   -4.06718   0.864241   -0.427875   0.287609 
N -2.03107   4.11949   -4.98745  -0.771999    0.935965  -0.727035 
O -1.55006   5.11115   -5.51483   0.0203741  -0.777256   0.405104 
O -3.16739   3.73037   -5.17891   0.0692744   0.0609469  0.0116664
C -1.54669   3.40886   -2.70802  -1.3         0.652501  -0.734074 
C -0.842157  2.61913   -1.85541   0.0391826  -0.113264   0.533059 
C  2.34695  -0.0655548  1.08665   0.711      -0.261036  -0.0309579
C  3.17689  -0.89523    1.81191  -0.0345743   0.289123   0.928577 
H  3.56198  -4.67465    3.95178  -0.320189   -0.664465   0.511439 
H  4.42611  -4.30218    2.52448  -0.16955    -0.0237321 -0.227057 
H  2.70551  -4.67023    2.38255   0.0234225   1.2512     0.602932 
H  4.13351  -1.06407    4.49951  -0.149585   -0.517171  -0.538463 
H  3.55494  -2.48963    5.36864  -0.0510153   0.155887   0.617548 
H  5.08148  -2.59526    4.54605   0.279827    0.257312  -0.0725366
H  0.769012 -2.93658    3.083     0.0354289  -0.450101   0.0202732
H -0.58133  -1.63102    1.58477   0.159822   -0.0251016 -0.189018 
H -0.658596 -0.0398469 -0.421392 -0.0432648  -0.204295  -0.336013 
H  1.91365   1.46338   -1.24865  -0.54462    -0.465378   0.684544 
H  1.21609   1.11958   -4.0802    0.624982   -0.332433  -0.0896067
H -0.110261  2.50896   -5.62557   0.0780219  -0.212541   0.169936 
H -2.40423   4.01359   -2.41453   0.320146   -0.0852802  0.210959 
H -1.06843   2.55579   -0.786771 -0.00326033  0.257053  -0.501292 
H  2.77069   0.772015   0.545459  0.0607967  -0.163083   0.0611054
H  4.25049  -0.650917   1.83314  -0.588012   -0.306705   0.250494 
36
Energy=-233.066976752 Properties=species:S:1:pos:R:3:forces:R:3
C -1.6895   -1.19607   -4.57081  -0.240276  -0.751722    -1.61876   
N -0.902515 -2.155     -3.81842  -0.737877   0.780751    -0.960568  
C -0.823268 -3.52678   -4.18568   0.250684  -0.265822    -0.0682775 
C -0.203199 -1.66634   -2.79001   1.82593    1.25944      2.05559   
C -0.890703 -1.04979   -1.71826   1.09647   -0.532306    -0.00266958
C -0.175716 -0.545933  -0.656117 -0.840716   0.379468     0.476606  
C  1.20997  -0.591559  -0.567079 -0.296494   0.331246    -0.0667672 
C  1.92773   0.0593987  0.506393  0.664239  -0.334609     0.228642  
C  1.53187   1.03656    1.32139  -1.39102    1.05675      0.0773613 
C  2.25359   1.67003    2.42254   0.0606086 -0.858639    -0.537188  
C  3.57139   2.10156    2.3094   -0.529369   0.0672917   -0.167706  
C  4.18613   2.63738    3.39393   0.907434   0.299747     1.06714   
C  3.54571   2.64388    4.6322    0.15346    0.232355    -0.615251  
N  4.21906   3.1824     5.75794   0.466109   0.0740596    0.446001  
O  5.09704   4.01613    5.59387  -0.3754    -0.351842    -0.167344  
O  3.89      2.74541    6.84424  -0.0834604  0.111443     0.187755  
C  2.23416   2.20346    4.74783   0.0327991  0.669516     1.09574   
C  1.58047   1.76711    3.63909  -0.760404  -0.282077    -0.456539  
C  1.88026  -1.2291    -1.60839   0.360766   0.243758    -0.27691   
C  1.2208   -1.66288   -2.73981  -0.376611  -0.681804     0.10604   
H -2.66331  -1.63979   -4.68599  -0.947267   0.114714     0.0583205 
H -1.28939  -1.20637   -5.60639   0.0712923  0.246547     0.113332  
H -1.79678  -0.122201  -4.309     0.546569  -1.11313      0.659296  
H -0.465294 -3.71088   -5.20789  -0.192868   0.136975     0.00704606
H -0.12676  -4.00771   -3.4992    0.122066   0.034212    -0.0372941 
H -1.78395  -4.02148   -4.02044  -0.208967  -0.0221228   -0.295278  
H -1.95453  -1.12268   -1.64157  -0.335156   0.181797    -0.27409   
H -0.74093  -0.128796   0.178312  0.184565  -0.0226235   -0.169001  
H  2.92539  -0.339596   0.667945  0.104319   0.1071      -0.0507019 
H  0.517803  1.50365    1.27332   0.597195  -0.749905    -0.347059  
H  4.05432   2.14829    1.36544   0.247432  -0.286126    -0.602403  
H  5.21046   2.99715    3.37055  -0.167741   0.0390355   -0.146986  
H  1.76437   2.33845    5.72164  -0.0408437 -0.276052    -0.277015  
H  0.52358   1.48419    3.65044   0.452798   0.0539894    0.223362  
H  2.96152  -1.28505   -1.56689  -0.0192209 -0.000189336 -0.0610403 
H  1.82989  -2.0807    -3.55662  -0.601048   0.108776     0.396613  
36
Energy=-232.214509128 Properties=species:S:1:pos:R:3:forces:R:3
C  6.00379   1.2745     2.40705   0.624015   0.907626    1.16793  
N  5.01997   0.395383   3.00977   1.33304    0.9047     -0.362463 
C  5.1549   -0.0809187  4.34307  -0.278719   0.0161361   0.409012 
C  3.95675   0.0875598  2.26125  -2.49634   -0.384532   -1.65844  
C  4.1489   -0.589883   1.03422  -1.01826   -0.135182    0.909684 
C  3.05755  -0.910415   0.25999   0.296134  -0.701919   -0.785238 
C  1.74845  -0.596309   0.603132 -0.449417   2.074      -0.887613 
C  0.715097 -0.534309  -0.480343 -0.261795  -1.8444      0.866635 
C -0.174783  0.35657   -0.916481 -0.157484   3.72732     0.0202441
C -1.27668   0.345513  -1.90133   1.32086   -2.26509     0.83689  
C -2.06845   1.37444   -2.40135   1.08009   -0.13861     0.308439 
C -3.07043   1.07587   -3.26629  -1.28178   -0.190385   -0.469068 
C -3.37661  -0.253337  -3.55427   0.285968  -0.0982891   0.160162 
N -4.45598  -0.558653  -4.42209  -0.247816   0.0138125  -0.48179  
O -4.5984   -1.69147   -4.8572    0.19598    0.381914    0.40568  
O -5.17261   0.378741  -4.71707  -0.384636  -0.00237846 -0.192359 
C -2.59322  -1.28118   -3.04697  -0.351949  -0.829466   -0.974638 
C -1.5226   -0.976674  -2.2672   -0.110841  -0.574747   -0.134352 
C  1.56136   0.0407417  1.82757  -0.218105   0.699068   -0.0673693
C  2.62516   0.470664   2.5935    0.390924  -0.756028    0.567927 
H  6.94892   0.981498   2.83053   0.822201  -0.24004    -0.188611 
H  5.84281   2.285      2.83785  -0.102516   0.0343865  -0.266922 
H  6.11815   1.4368     1.31442  -0.693748  -0.87208     0.737976 
H  5.42957   0.688239   5.07786   0.0997896 -0.0501891  -0.241562 
H  4.19103  -0.493641   4.64021  -0.086875   0.0776558   0.0626168
H  5.85593  -0.918672   4.38401   0.360392   0.0656387   0.105548 
H  5.10276  -1.00378    0.785678  0.397785   0.215861   -0.114638 
H  3.23755  -1.48233   -0.651191 -0.0896557  0.253624    0.0210895
H  0.589614 -1.55889   -0.819608  0.115193  -0.105173   -0.483776 
H -0.131073  1.44381   -0.6619    0.714728  -0.77746     0.754463 
H -1.8183    2.3917    -2.23085   0.132411   0.633244    0.385275 
H -3.72046   1.83224   -3.69594   0.25337    0.00140476  0.0627399
H -2.82665  -2.28492   -3.40085   0.091483   0.127746    0.304484 
H -0.821917 -1.73497   -1.90493  -0.71865    0.177765   -0.329422 
H  0.551575  0.295822   2.1263    0.0515756  0.0858452  -0.0306041
H  2.39796   1.04158    3.50739   0.382653  -0.431775   -0.417928 
36
Energy=-232.199306689 Properties=species:S:1:pos:R:3:forces:R:3
C  4.79473   3.82664  -2.38446    0.368524    1.98749    0.322337 
N  3.40398   3.90538  -1.98233    1.70431     1.0383    -0.700163 
C  2.60635   5.0567   -2.23231   -0.3546      0.148173  -1.2922   
C  2.8644    2.81304  -1.43358   -1.10691    -2.95674    1.06927  
C  3.3577    2.34855  -0.191675  -1.35794    -0.0122897 -0.69896  
C  2.80497   1.22492   0.37857    0.040618   -0.922126   1.13947  
C  1.77836   0.490156 -0.201377  -0.263347   -0.329175  -1.75154  
C  1.19114  -0.855284  0.0260041  0.0154927  -0.215146   2.41536  
C  0.206283 -0.998766  0.912143  -1.2644      1.42506    1.62371  
C -0.464889 -2.15278   1.53071    0.941921   -0.596571  -1.6248   
C -0.49525  -2.47868   2.88293   -0.251203    0.838998  -0.612903 
C -1.05498  -3.65375   3.2665    -0.322415   -1.33865    0.487724 
C -1.48368  -4.57264   2.30976    0.346978    0.262584  -0.229712 
N -2.0176   -5.81933   2.72451   -0.41858    -0.623696   0.130117 
O -1.91375  -6.80795   2.01408    0.0948605   0.706066   0.123559 
O -2.59791  -5.8073    3.79333    0.0137658  -0.209111   0.201211 
C -1.44377  -4.25216   0.959496  -0.944422   -1.07082   -0.0802744
C -0.983273 -3.03094   0.580637   0.127188    0.268078  -0.557812 
C  1.27335   0.9702   -1.40744    0.370108    0.298476  -0.692051 
C  1.8553    2.03234  -2.06802   -0.121597    0.965884   0.18144  
H  5.36494   3.38437  -1.58588    0.230408   -0.630532   0.179119 
H  5.15827   4.8756   -2.39592   -0.0432611  -0.262258  -0.225833 
H  5.11539   3.39495  -3.35609   -0.89777    -0.125553   0.367952 
H  3.09309   6.00795  -1.97699    0.0261181  -0.329931   0.20704  
H  2.41574   5.05974  -3.30532   -0.283809    0.605559  -0.526379 
H  1.62202   4.99066  -1.76149    0.367957   -0.096837   0.273462 
H  4.02786   2.949     0.385629   0.40618     0.0865551 -0.0419482
H  3.17056   0.928253  1.36248   -0.010616   -0.126764  -0.202418 
H  1.64901  -1.76623  -0.349693   0.243705    0.379052  -0.16294  
H -0.360853 -0.138629  1.34496    1.11565     0.144017  -0.458248 
H -0.218542 -1.77125   3.62417    0.493356    0.432427   0.345574 
H -1.11459  -3.96463   4.30527   -0.00941381  0.215105  -0.102448 
H -1.89417  -4.97428   0.279116   0.299684    0.216528  -0.0383753
H -1.00233  -2.6897   -0.458786   0.0313803  -0.377798   0.387922 
H  0.46927   0.421891 -1.88366    0.0593215   0.0710973 -0.0629324
H  1.45253   2.30029  -3.05733    0.352753    0.13455    0.606667 
36
Energy=-232.262619673 Properties=species:S:1:pos:R:3:forces:R:3
C  6.52921    0.124413   -1.6711     -0.0829861  0.881657   -0.354608 
N  6.05136   -0.0328623  -0.312288    2.06321    0.225833   -1.63272  
C  6.96444   -0.00566073  0.777771   -0.0206082  0.401492    0.709611 
C  4.73893   -0.195191   -0.120816   -2.93579   -0.204149    0.277245 
C  4.08653   -1.3024     -0.712338   -0.235072   0.607732    1.24647  
C  2.73545   -1.47513    -0.517494   -0.509943  -0.950368   -0.38015  
C  1.94608   -0.609105    0.228861   -1.30636    1.89299    -1.05908  
C  0.458846  -0.480401   -0.00880285  0.599653  -1.72659     1.54323  
C -0.421161   0.500196    0.190668    0.796812   2.35701    -1.23766  
C -1.89231    0.530641    0.0916895   0.642813  -1.43158     0.470967 
C -2.72688    1.09839    -0.865795    1.07857   -0.414321    0.193215 
C -4.06906    0.934141   -0.752703   -1.56984    0.163996    0.324597 
C -4.60771    0.308775    0.370801    0.675518  -0.114889   -0.5004   
N -6.01415    0.17036     0.487467   -1.19248    0.0649987  -0.104238 
O -6.6366    -0.419594   -0.382813    0.591284   0.314509    0.305708 
O -6.52965    0.693574    1.4569      0.0694478 -0.199044    0.0646216
C -3.7754    -0.248713    1.33204    -1.37965   -0.506824    0.376033 
C -2.42851   -0.179384    1.16447     0.481719  -0.121814    0.282716 
C  2.59864    0.46077     0.836818    0.172016   0.645135   -0.194764 
C  3.92893    0.733846    0.594089    0.624897  -0.521832    0.573941 
H  7.52877    0.512331   -1.57698     0.647469  -0.185889   -0.192097 
H  5.98178    0.965182   -2.14653    -0.144212  -0.356936    0.100734 
H  6.51543   -0.695011   -2.4205     -0.0989099 -0.068679    0.915825 
H  7.92241    0.481814    0.550533   -0.3339    -0.246209   -0.121965 
H  6.48907    0.556629    1.58122     0.0939098  0.174857    0.252755 
H  7.13      -1.00788     1.18161     0.314663  -0.205803   -0.0918855
H  4.6527    -2.09115    -1.15984     0.242533  -0.00107078 -0.382188 
H  2.27637   -2.3696     -0.940465   -0.0486284  0.249783   -0.0761583
H  0.0581217 -1.48507    -0.112147   -0.350315  -0.0134228  -0.445144 
H -0.132372   1.57602     0.280183    0.531329  -0.845571    0.10362  
H -2.33168    1.53361    -1.74946     0.388769   0.450152   -0.40204  
H -4.77379    1.34715    -1.46826     0.254584  -0.102377   -0.0715144
H -4.26506   -0.813788    2.12459     0.341172   0.198918    0.0138739
H -1.7236    -0.668421    1.84355    -0.483886   0.202146   -0.144426 
H  2.0117     1.15246     1.42929     0.0676577  0.0278226  -0.0881466
H  4.35286    1.64539     1.04369     0.0145612 -0.641664   -0.275981 
36
Energy=-232.309310237 Properties=species:S:1:pos:R:3:forces:R:3
C  6.15607   0.753159  -2.56307    1.93524     0.980204   -0.117493  
N  5.69191   1.3456    -1.32267    0.750225   -0.156435   -1.2375    
C  6.37079   2.40447   -0.65753    0.00900498  1.11452    -0.752906  
C  4.53442   0.880064  -0.844176  -2.86764    -1.18104     0.875424  
C  4.44458  -0.476545  -0.453057  -0.668007    1.14531     0.562472  
C  3.25547  -0.960978   0.0414816 -0.306701   -1.18939     0.356192  
C  2.10514  -0.193549   0.175403  -2.04871     0.442307   -1.47757   
C  0.664412 -0.672344   0.166689   1.58908    -0.622884    1.83805   
C -0.426652  0.0181595  0.496164  -0.166357    1.39178    -1.34931   
C -1.79735  -0.468644   0.704329   0.677517   -0.452022    0.299404  
C -2.69153  -0.96404   -0.239409   0.961307   -0.0773668   0.281499  
C -3.88463  -1.45827    0.177096  -1.52961    -0.137827    0.273465  
C -4.25612  -1.35986    1.51717    0.326042    0.351733   -0.0564448 
N -5.528    -1.83245    1.92987   -0.532398   -0.408355    0.299987  
O -6.05361  -1.39873    2.94402    0.532759   -0.01616    -0.474318  
O -6.01233  -2.70198    1.23085   -0.319455   -0.044225   -0.0464136 
C -3.36813  -0.855716   2.45782   -0.882218   -0.51099     0.841618  
C -2.13099  -0.460453   2.05752    0.605357    0.453814    0.16052   
C  2.20768   1.14945   -0.17942    0.294027    0.519239   -0.518456  
C  3.34453   1.66048   -0.770683   0.67066     0.294761    0.664628  
H  6.71393  -0.132259  -2.31151    0.111386   -0.922655   -0.157837  
H  6.94165   1.44123   -2.93994   -0.349925   -0.115284   -0.0742853 
H  5.50295   0.547478  -3.43736   -0.325392    0.341332    1.16469   
H  7.442     2.22406   -0.493418  -0.259746   -0.263868    0.0636829 
H  6.27727   3.27167   -1.3109     0.399202    0.718446   -0.0313496 
H  5.8819    2.68987    0.277604   0.0796363  -0.486308   -0.0900428 
H  5.32429  -1.07907   -0.375611   0.252561   -0.164566   -0.308987  
H  3.23814  -1.99567    0.386237  -0.131093    0.091287   -0.186815  
H  0.586623 -1.75569    0.19714   -0.0536345  -0.0186394  -0.202469  
H -0.477998  1.13422    0.471904   0.503992   -0.817866    0.337586  
H -2.40496  -1.09037   -1.2535     0.241634    0.198965   -0.636226  
H -4.62378  -1.86362   -0.507431   0.230212   -0.00760375 -0.00109558
H -3.68639  -0.909311   3.49852    0.211002    0.240442   -0.186248  
H -1.36052  -0.131039   2.76113   -0.466172   -0.098502   -0.156118  
H  1.32907   1.77609   -0.0828314  0.19923     0.00971559 -0.150931  
H  3.31984   2.7109    -1.10049    0.326979   -0.60186     0.193604  
36
Energy=-232.871285163 Properties=species:S:1:pos:R:3:forces:R:3
C -6.84763   1.15663  -0.553615    0.852115   -0.0526494 -0.267885 
N -5.84852   1.45518   0.475926   -2.80221     1.8671    -0.644681 
C -6.45309   1.61084   1.77285    -0.377042    0.412685  -0.553162 
C -4.59827   0.955116  0.339769    1.57261    -0.747136  -0.319107 
C -3.53402   1.85924   0.19093    -0.155724   -0.0286506  1.03506  
C -2.24628   1.38155   0.0799636  -0.0875744   1.59569    0.100411 
C -1.9449    0.046517  0.00819723  0.544348   -0.681549   0.139705 
C -0.612131 -0.508886 -0.128318    0.618993   -0.0834481  0.588984 
C  0.583057  0.147966 -0.0619988  -1.23721    -0.0778207 -0.540253 
C  1.87219  -0.414586 -0.303939    0.111466   -1.66372    0.0186444
C  2.01968  -1.80136  -0.612288    0.0226151   0.465021   0.268525 
C  3.28088  -2.31059  -0.768059    0.0895887  -1.09158   -0.385827 
C  4.40633  -1.52126  -0.602851    0.816917   -0.279822  -0.155686 
N  5.70093  -2.12179  -0.785845    0.816734    0.284416   0.676863 
O  5.7684   -3.2545   -1.20335    -0.408181   -0.482881  -0.360855 
O  6.70453  -1.49904  -0.455397   -0.747376    0.274307  -0.141777 
C  4.29834  -0.184576 -0.276825   -0.0906787   0.250483  -0.555304 
C  3.04071   0.345746 -0.204469   -0.784682    1.27614    0.624475 
C -3.01079  -0.834395  0.11136    -1.0105     -0.845553   0.174199 
C -4.33137  -0.426511  0.296848    0.964297    0.500812  -0.95832  
H -6.64599   0.20392  -1.02923    -0.302732   -0.487924   0.0825484
H -6.63813   1.88918  -1.30032    -0.131506    0.688427  -1.01712  
H -7.89528   1.27623  -0.284994    0.32565    -0.271755   0.476735 
H -7.34983   2.30426   1.80611     1.33515    -0.668966  -0.145373 
H -6.70731   0.621996  1.9911     -1.49411    -1.7095     1.18377  
H -5.68625   1.82242   2.46237     0.748396    1.05584    0.965034 
H -3.71175   2.93591   0.345321    0.00783353 -0.719282  -0.337938 
H -1.47501   2.12604   0.0870236   0.429983    0.11794   -0.229859 
H -0.620717 -1.60671  -0.129606    0.126839    0.491394  -0.30058  
H  0.579128  1.21441   0.0725864  -0.0782869   0.292671   0.0214115
H  1.1795   -2.48861  -0.692294    0.182514    0.446854  -0.0373655
H  3.46068  -3.36161  -1.04887    -0.249164    0.561591   0.227759 
H  5.15435   0.456043 -0.230632    0.346551    0.0078048  0.196422 
H  2.90872   1.41971   0.0218629   0.192356   -0.635329  -0.160485 
H -2.77278  -1.89449   0.0997689  -0.233005    0.0305793 -0.0637416
H -5.1484   -1.12786   0.229675    0.0850198  -0.0921803  0.394776 
36
Energy=-231.974558245 Properties=species:S:1:pos:R:3:forces:R:3
C -6.40896  -2.2481    0.358852    0.225272   1.33585   -0.91887  
N -5.46044  -2.30813  -0.761857   -1.3621    -2.69395    0.362736 
C -6.04011  -2.50754  -2.06599     0.768208  -1.04318    0.616045 
C -4.29254  -1.63033  -0.670645    1.95391    1.0583     0.632143 
C -3.1023   -2.36882  -0.569768   -0.371104   0.164833  -1.11209  
C -1.89506  -1.70761  -0.505344    0.666838  -1.12569    0.101689 
C -1.7899   -0.342927 -0.435604   -0.345659   1.37486    1.27729  
C -0.653463  0.548938 -0.114333    2.40119   -1.23339   -1.0743   
C  0.437702  0.274741  0.659296   -1.82554   -0.934071  -1.14324  
C  1.71376   0.934295  0.762991    0.261064   2.29572    0.91928  
C  1.91673   1.7291    1.93221    -0.0498439 -0.392144  -0.577194 
C  3.01372   2.54605   1.99059     0.436426   0.567228   1.00438  
C  3.90461   2.63915   0.934836    0.591264   0.347071   0.0652195
N  5.03761   3.51585   1.06853     0.516226   0.679326  -0.903203 
O  5.18761   4.13042   2.09892    -0.221297  -0.100926   0.609576 
O  5.79138   3.6709    0.113534   -0.595123  -0.587776   0.206876 
C  3.72118   1.90592  -0.219887    0.428301  -0.520323   0.333296 
C  2.67505   1.02673  -0.247359   -1.3402    -0.989492  -0.991909 
C -2.97655   0.372298 -0.490946   -1.31029    0.504045  -0.436566 
C -4.22942  -0.224564 -0.628053    0.974869  -0.496064   0.660689 
H -7.409    -2.45598  -0.00340135 -0.0760999 -0.467036   0.265486 
H -6.3946   -1.19796   0.546165   -0.529925   1.16705    1.05338  
H -6.19824  -2.73685   1.30793     0.437697  -0.555564  -0.492853 
H -5.5501   -3.31054  -2.69935    -0.372161   1.06361    0.687466 
H -7.00386  -2.7726   -1.76432    -1.74847   -1.21587   -0.551737 
H -6.18035  -1.57655  -2.53698     0.430356   1.18219   -1.32715  
H -3.12634  -3.45968  -0.724982   -0.0665982  0.727722   0.343946 
H -1.02394  -2.33094  -0.547722    0.549455  -0.0417742  0.239045 
H -0.578962  1.32105  -0.89124     0.0654736  0.179022   0.715179 
H  0.399937 -0.568734  1.32454    -0.387305  -0.386543   0.279664 
H  1.22105   1.75002   2.769       0.0653212 -0.26808   -0.395552 
H  3.25011   3.15121   2.8815     -0.304208  -0.3284    -0.471144 
H  4.44575   1.90263  -1.00746     0.170818   0.266257  -0.236066 
H  2.51011   0.395632 -1.13986     0.148617   0.432159   0.506969 
H -2.89613   1.45581  -0.480879   -0.225909  -0.0826861  0.143654 
H -5.13708   0.349276 -0.524148    0.0405256  0.117704  -0.392136 
36
Energy=-231.463586506 Properties=species:S:1:pos:R:3:forces:R:3
C -5.84268   -1.67969    3.14657   -0.227345   1.07491    -0.859204 
N -5.33145   -1.95024    1.79509   -2.16176   -2.18489     1.85627  
C -6.3834    -2.11225    0.82328    0.479022   1.02103     0.493008 
C -4.12455   -1.44236    1.4528     2.02076    1.01461    -0.25531  
C -3.05839   -2.33598    1.26049   -0.727492   0.17666    -0.375156 
C -1.82491   -1.85181    0.88252    0.651074  -0.988608   -0.280276 
C -1.54495   -0.514594   0.773959  -0.953869   1.54175    -2.82444  
C -0.460253   0.255971   0.0317492  1.37481   -0.561323    1.02606  
C -0.0401606  0.638767  -1.20975   -2.13117   -1.38392     2.66805  
C  1.27808    1.14875   -1.44438    1.21054    1.81639    -0.110177 
C  1.79424    2.36975   -0.912672  -0.707774  -0.848395   -0.184418 
C  3.02522    2.80066   -1.32885    0.826284   0.78223     0.427636 
C  3.7585     2.09828   -2.27009    0.307768   0.440345   -0.168776 
N  5.02904    2.63844   -2.67721    1.463     -0.197873    0.358752 
O  5.2769     2.7721    -3.85305   -0.582555  -0.117956   -0.400329 
O  5.87066    2.86516   -1.81437   -0.982918   0.00592809  0.0182689
C  3.27525    0.930253  -2.82402    0.425315  -0.134827    0.359967 
C  2.08602    0.453285  -2.34825   -1.31838   -0.844871   -0.303884 
C -2.59598    0.358373   1.01068   -1.25115    0.700389    0.365134 
C -3.888     -0.0602493  1.32715    1.16247   -0.550107    0.75217  
H -6.84882   -2.06946    3.2479     0.151682  -0.528597    0.0981962
H -5.96146   -0.622423   3.0681    -0.476482   1.46448     0.965894 
H -5.23363   -1.86013    4.03005    0.28042   -0.599489   -0.520502 
H -7.19821   -1.32453    0.782656   0.800934  -0.762516    0.2129   
H -5.81071   -2.13672   -0.0493674  0.349388   0.390693   -2.07315  
H -6.71397   -3.10655    0.924937  -1.34139   -1.03861     0.33801  
H -3.25729   -3.41969    1.23476    0.15603    0.747563    0.294344 
H -1.09115   -2.5949     0.640458   0.527431  -0.114126   -0.0966846
H  0.143609   0.525089   0.908234   0.852265   0.295165   -0.616309 
H -0.698517   0.489394  -2.04622    0.0962391 -0.34743    -0.337568 
H  1.24145    3.00071   -0.219175  -0.0486275 -0.4453     -0.173533 
H  3.49778    3.71111   -0.924403  -0.467052  -0.45775    -0.161988 
H  3.86647    0.333003  -3.48661    0.166691   0.0243273  -0.356976 
H  1.6776    -0.496126  -2.74051    0.352755   0.578708    0.201814 
H -2.39099    1.41768    0.882561  -0.202583  -0.0298695   0.0812872
H -4.64235    0.643051   1.64378   -0.0743313  0.0612664  -0.419075 
36
Energy=-232.378500584 Properties=species:S:1:pos:R:3:forces:R:3
C -3.80208   -2.62752    4.36678  -0.918108    1.46869    0.589691 
N -4.33902   -1.73688    3.32716  -0.44359    -1.88045   -0.762495 
C -5.53062   -0.986008   3.63563   0.216128   -0.801518  -0.89776  
C -3.44209   -1.18823    2.47499   1.77622     0.735292  -1.4702   
C -3.46437   -1.59922    1.1323   -0.65881     0.762871   0.0941008
C -2.58335   -1.03702    0.23425  -0.936032   -0.943081  -0.728776 
C -1.60212   -0.152612   0.599375  0.773069    0.291551   0.157166 
C -0.597391   0.420361  -0.277444 -0.231846    0.559762  -1.07573  
C -0.456338   0.215984  -1.62008  -0.597995    0.63472    1.50423  
C  0.465934   0.958157  -2.45021   0.300755   -0.453099  -1.28012  
C  0.207258   1.2735    -3.81901  -0.0867116  -0.514599   0.900088 
C  1.2406     1.71942   -4.59847   0.0958853   0.687342  -1.08493  
C  2.526      1.83932   -4.09811   0.499238    0.0460135 -0.170166 
N  3.57582    2.30997   -4.96232   0.983675   -0.53058   -1.03427  
O  3.44509    3.38952   -5.49088  -0.523875    0.418188   0.153232 
O  4.53825    1.58939   -5.20462  -0.708954    0.0584174  0.816249 
C  2.81436    1.51557   -2.78789  -0.107978    0.607834   0.0893687
C  1.76965    1.15178   -1.98517  -0.347928   -0.519465   1.36488  
C -1.56326    0.210126   1.93716  -0.0627902   0.469087   1.17763  
C -2.46611   -0.262072   2.88932   0.584424   -0.709285  -1.02863  
H -4.4827    -3.44188    4.58606  -0.00360922 -0.423777  -0.439216 
H -3.89241   -1.9602     5.19419   0.404546    0.152595   1.83963  
H -2.76266   -2.94806    4.33698  -0.308013    0.102435  -0.836864 
H -6.10354   -0.567188   2.7511    1.08957    -0.527494   1.03826  
H -6.05188   -1.74936    4.12108  -2.04943    -1.01918    0.568663 
H -5.32259   -0.303493   4.40967   0.16119     1.83907    0.687791 
H -4.29583   -2.2259     0.770914  0.684551    0.216692   0.368642 
H -2.73262   -1.30939   -0.791773  0.247184   -0.112253  -0.43336  
H -0.0463312  1.24095    0.200332  0.0371393  -0.460099  -0.300085 
H -1.09632   -0.499847  -2.10323  -0.0871505  -0.0588233 -0.191772 
H -0.765089   1.14056   -4.28965   0.174666   -0.0118753  0.426389 
H  1.09759    2.02043   -5.64954  -0.115828   -0.266947   0.603742 
H  3.78272    1.68448   -2.36478   0.372869   -0.144528  -0.0443182
H  1.95029    0.915421  -0.920482  0.00960856  0.139235  -0.730371 
H -0.815786   0.944773   2.22378  -0.0339791  -0.150163   0.197359 
H -2.3201    -0.0726632  3.94134  -0.188097    0.337427  -0.0680421
36
Energy=-230.03995553 Properties=species:S:1:pos:R:3:forces:R:3
C -2.56991   -5.24419  -1.6388     -0.862838   0.474143    1.03649  
N -3.23826   -3.99932  -2.04511     0.905385  -3.47668    -2.50314  
C -4.66131   -4.13943  -2.21275     0.40118   -0.676534    0.500028 
C -2.6718    -2.82567  -1.67987     0.929719   1.68588     0.611263 
C -2.11536   -2.01615  -2.6835     -1.03455    0.0580493   0.332237 
C -1.55793   -0.801836 -2.34664     0.546741   1.20053    -0.964031 
C -1.42497   -0.370511 -1.05259    -0.188972  -0.442468    5.49861  
C -0.97585    0.747193 -0.00348272  2.2915     2.01658    -4.71621  
C -0.334803   1.03053   1.16831    -0.615269  -1.99901    -1.67625  
C  0.356865   2.23106   1.57683    -1.33674    1.3417      0.738218 
C  0.0746763  2.73309   2.88386     0.184018  -0.341399   -0.615156 
C  0.499171   3.99284   3.211       0.130794   0.462839    1.15842  
C  1.16286    4.79374   2.29719     0.285487   0.660643    0.0786164
N  1.58589    6.10736   2.7042     -0.325551   1.10515    -0.470085 
O  1.77684    6.31911   3.87919     0.0552071 -0.441978    0.567741 
O  1.68041    6.9995    1.86792     0.0113726 -0.936556   -0.106963 
C  1.42559    4.34879   1.01749     0.578148  -0.246409    0.22528  
C  1.07884    3.06171   0.715325   -0.439396  -1.16863    -1.35024  
C -1.93875   -1.20098  -0.068148   -1.47565   -2.52663     0.601027 
C -2.57979   -2.40967  -0.338062    0.865334   0.15329    -0.543477 
H -3.11364   -6.1026   -2.01565     0.27018    0.00917585 -0.515721 
H -2.79144   -5.21167  -0.595755    0.330117  -0.909591    1.5964   
H -1.49158   -5.3618   -1.72484    -0.171437   0.507521   -0.650941 
H -5.07008   -5.19581  -2.15784     0.719064   1.42417    -0.230256 
H -5.01223   -3.53683  -1.4357     -1.6873     0.586408    1.72902  
H -4.91692   -3.59508  -3.0768     -0.676395   0.0406986  -1.6232   
H -2.28856   -2.2691   -3.74212     0.348402   0.0501804   0.756515 
H -1.25868   -0.185991 -3.17149     0.419086   0.390892   -0.249878 
H -0.929856   1.47082  -0.827831    0.305334   1.68225     1.02891  
H -0.271646   0.265015  1.92027    -0.180458  -0.403734    0.339621 
H -0.497525   2.17969   3.62613     0.185572  -0.0761892  -0.40972  
H  0.351144   4.42127   4.21617    -0.0608822 -0.342404   -0.5481   
H  2.01166    4.92222   0.329754   -0.0122334  0.356956   -0.167703 
H  1.30017    2.65339  -0.287841   -0.111511   0.316775    0.609283 
H -1.87589   -0.84346   0.955961   -0.200466  -0.691843   -0.106756 
H -2.83839   -3.09507   0.453956   -0.382986   0.156222    0.0401587
36
Energy=-230.141212156 Properties=species:S:1:pos:R:3:forces:R:3
C -4.55547   0.915851  -4.49313   -0.828725   -0.435737   1.29196  
N -4.20677   1.8709    -3.43117   -0.855219    0.688281  -3.0041   
C -5.30639   2.70414   -3.01021    0.623636   -0.777411   0.789322 
C -3.24882   1.51322   -2.54455    1.6007     -0.883755   1.33813  
C -2.02281   2.19727   -2.57957   -0.818909    0.241871   0.534221 
C -1.0386    1.87611   -1.67022    1.42994     0.777886   0.29572  
C -1.15061   0.842568  -0.777164  -2.62591    -4.21207    2.76518  
C -0.579546  0.0198559  0.471884   4.39706     2.96257   -1.79861  
C -0.476801 -1.16208    1.14775   -0.641354    1.01461   -1.9665   
C  0.597391 -1.60496    2.01001   -0.706723    0.24015    1.44462  
C  0.329947 -2.62584    2.97243    0.00501268  0.499395  -0.586773 
C  1.23999  -2.84307    3.97184    0.0831046  -1.02508    0.675643 
C  2.3885   -2.07809    4.08462    0.562252   -0.0762444  0.514976 
N  3.30703  -2.35864    5.15596    0.34729     0.744383   0.913597 
O  3.33083  -3.47277    5.62504   -0.28751    -0.62137   -0.217833 
O  3.99641  -1.45427    5.61542   -0.425439   -0.077435  -0.839075 
C  2.66188  -1.06552    3.18761    0.291286   -0.386537  -0.445085 
C  1.79867  -0.902581   2.1405    -0.374174    1.07899   -1.13031  
C -2.34989   0.146546  -0.784217  -2.80882    -0.25814   -1.2218   
C -3.41683   0.459865  -1.62575    0.981685   -0.0344478 -0.471054 
H -5.31335   1.33724   -5.14318    0.356556    0.284051  -0.341483 
H -5.07005   0.195503  -3.89783   -0.853425   -1.67637   -0.141311 
H -3.78752   0.374888  -5.04236    0.38747     0.76055    0.208113 
H -5.90752   2.39365   -2.1001     0.508532    0.0315298 -1.02015  
H -4.76861   3.58452   -2.8496     0.252493    1.9983     1.22047  
H -5.8657    2.91571   -3.87661   -1.27453    -0.100393  -0.690389 
H -1.92272   3.09876   -3.20563    0.0297019  -0.799421   0.250075 
H -0.176872  2.51373   -1.67744    0.608999    0.083522   0.0514143
H  0.255885  0.731289   0.506762   0.875619   -0.564883   1.72135  
H -1.23752  -1.90749    1.00254   -0.373651   -0.259981   0.0482597
H -0.582984 -3.21843    2.9773     0.200437    0.295694  -0.269568 
H  1.11341  -3.64381    4.71925   -0.105184    0.462806  -0.450414 
H  3.58484  -0.524359   3.21142    0.201402    0.226174   0.262754 
H  1.9966   -0.124804   1.38028   -0.0207262  -0.505028   0.546972 
H -2.46098  -0.644989  -0.0482126 -0.528205    0.0826953 -0.569148 
H -4.27604  -0.187769  -1.70491   -0.214682    0.220853   0.290857 
36
Energy=-231.341429892 Properties=species:S:1:pos:R:3:forces:R:3
C -3.01412   -4.25506    3.49893   1.07354    -1.09336   -0.528072  
N -1.76255   -4.01722    2.76805  -0.511174    0.0426344  1.32949   
C -1.1293    -5.15839    2.15442   0.534414    0.681762   0.27176   
C -1.67289   -2.82316    2.13725   0.0423211   2.45584   -1.0349    
C -0.707789  -1.90644    2.58496   0.00605224 -0.693917  -0.441959  
C -0.572241  -0.694214   1.94395   1.04979     0.519633   0.433023  
C -1.40401   -0.281411   0.935957  0.543961   -1.2109    -3.25104   
C -1.26443    0.75874   -0.173266  0.275116    1.93793    1.08152   
C -0.665467   1.02338   -1.3714   -0.381539   -2.29662    2.08004   
C -0.502086   2.26219   -2.06889  -0.353758    2.29861    0.856798  
C  0.0191941  3.36358   -1.32378  -0.534999   -0.59285   -0.294477  
C  0.0838429  4.59248   -1.92362   0.631033    1.20066    0.155717  
C -0.371391   4.79271   -3.21577  -0.195729    0.272098  -0.275947  
N -0.285225   6.10603   -3.79743  -0.686647    1.4782    -0.0373281 
O  0.810756   6.585     -3.97437   0.527207   -0.390844   0.0975264 
O -1.30818    6.74088   -4.03144   0.27101    -1.08868    0.134341  
C -0.906695   3.75542   -3.95208   0.587034    0.033738  -0.122675  
C -0.894194   2.51091   -3.38716  -0.52644    -1.85765    0.172462  
C -2.38149   -1.17913    0.534225 -0.99839    -1.14397   -0.148407  
C -2.53325   -2.45035    1.08712   0.0969751   1.22813    0.901478  
H -3.0504    -3.76932    4.46705   0.0823094   0.631867  -0.196025  
H -2.88547   -5.29209    3.71365  -0.537642   -1.07758    0.564028  
H -3.94945   -4.16409    2.95038   0.00855741  0.435913  -0.190894  
H -0.144171  -4.97171    1.62458  -1.49419     0.0857446  0.651171  
H -1.01211   -5.72719    3.02207   1.28315    -1.69541    1.20986   
H -1.84807   -5.69743    1.60574  -0.60581    -0.676865  -1.7376    
H  0.048105  -2.23014    3.31878  -0.707935    0.282587  -0.314612  
H  0.257547  -0.0940817  2.26094   0.248103    0.49738   -0.00138907
H -1.90222    1.52438    0.287507  0.301538    0.814615  -0.724141  
H -0.153029   0.226654  -1.8794    0.244853   -0.595222   0.0187401 
H  0.33385    3.28688   -0.284671 -0.120384   -0.315528  -0.373658  
H  0.515366   5.47222   -1.41799  -0.251436   -0.601602  -0.0965404 
H -1.18248    3.87583   -4.97908  -0.271523    0.17393   -0.207295  
H -1.28326    1.6454    -3.95424   0.21817     0.584082   0.263239  
H -3.0151    -0.874775  -0.294317 -0.0730093  -0.193209   0.0867433 
H -3.38863   -3.06437    0.852113  0.225461   -0.131144  -0.330973  
36
Energy=-230.249639116 Properties=species:S:1:pos:R:3:forces:R:3
C -6.53429    0.3341     -1.83049   -0.309412   0.973724     0.287556 
N -5.66711    1.46496    -1.47617   -2.68186   -1.02195     -0.931091 
C -6.32511    2.4863     -0.699199   0.919188  -0.889932     0.536132 
C -4.36863    1.15755    -1.24998    2.37886   -0.629374     0.480541 
C -3.40181    1.67018    -2.13016   -0.420105   0.394088     0.830369 
C -2.06897    1.3993     -1.90901    1.3352     0.595593    -0.715361 
C -1.62791    0.563208   -0.916678  -0.597296  -2.59149      5.00688  
C -0.415623  -0.00926711 -0.0403497  2.32128    1.29759     -4.33915  
C  0.0774571 -0.869979    0.897933  -2.76838    1.8578      -2.51169  
C  1.48801   -1.10979     1.03305    1.68265   -1.09258      0.194351 
C  2.2274    -2.12696     0.355829  -0.980955   0.6266       0.314819 
C  3.52576   -2.35392     0.725902   0.828681  -0.615988    -0.500097 
C  4.12009   -1.64445     1.75566    0.517529  -0.422283     0.246839 
N  5.47658   -1.96318     2.11678    1.02609    0.00623158  -0.752089 
O  5.93812   -1.5147      3.14038   -0.400932   0.215149     0.525852 
O  6.16555   -2.60139     1.32797   -0.822732   0.0557495    0.146448 
C  3.42379   -0.675034    2.44852    0.327163   0.414446    -0.360768 
C  2.15629   -0.387498    2.02559   -1.29288    0.581675     0.375806 
C -2.59775    0.0281423  -0.0824849 -2.98295   -0.182638     0.581859 
C -3.95762    0.313524   -0.200857   0.55037   -0.364039    -1.00822  
H -6.3767    -0.0362667  -2.83673    0.622288  -0.207085     0.0383572
H -7.47079    0.843792   -1.86611   -1.2074    -0.108155    -0.176778 
H -6.64312   -0.467238   -1.10245    0.409335  -0.214539     0.0740486
H -6.5037     2.29851     0.404843   0.0418843  0.000640889 -1.09886  
H -5.64982    3.26501    -0.865526   1.09814    1.82953      0.677833 
H -7.17062    2.77479    -1.25608   -1.51996    0.137768    -0.0796538
H -3.69474    2.42645    -2.87642    0.173737  -0.728271     0.35445  
H -1.38024    1.91583    -2.54779    0.525083   0.0406577   -0.304767 
H  0.258183   0.385219   -0.812143   1.92167   -0.305507     1.00036  
H -0.610927  -1.35422     1.56657    0.0825395 -0.236923     0.438035 
H  1.79972   -2.76244    -0.417393  -0.13781    0.408014     0.213571 
H  4.16291   -3.09397     0.213862  -0.516476   0.333447     0.252289 
H  3.89533   -0.060786    3.18719    0.205835  -0.0576679    0.356301 
H  1.5741     0.404692    2.5311     0.453558  -0.470733    -0.274094 
H -2.24985   -0.599806    0.733125  -0.769997   0.0581169   -0.18051  
H -4.695     -0.228509    0.370466  -0.011945   0.312339     0.300442 
36
Energy=-230.337904677 Properties=species:S:1:pos:R:3:forces:R:3
C -5.12716   -0.0663985  4.22133   0.916259   -1.23161     0.130471  
N -3.73073    0.393271   4.19702  -2.2498      1.05978     2.04775   
C -2.98572    0.0501993  5.38315  -0.00134667 -0.54585    -1.23498   
C -3.11505    0.469671   2.99418   0.809416    0.038354   -2.15368   
C -2.79695    1.74147    2.49061   0.340581   -0.571653    0.563627  
C -2.14331    1.8506     1.28247   0.597748    1.2748     -0.593084  
C -1.86457    0.774827   0.480407  2.53672    -4.66373     0.0931308 
C -0.935886   0.258578  -0.697441 -0.956002    3.70089    -1.89907   
C -0.13951   -0.687285  -1.27662  -2.09029     0.50085     2.37399   
C  0.482482  -0.718844  -2.578     1.42531     1.16936    -0.547571  
C  1.90632   -0.828617  -2.60268  -0.838347   -0.0120526   0.131796  
C  2.56212   -0.621678  -3.78644   1.17268    -0.338788   -0.46381   
C  1.88043   -0.280276  -4.94218   0.064518    0.19464    -0.513684  
N  2.62126   -0.073171  -6.15818   0.639846    1.1026     -0.759382  
O  3.41616   -0.917777  -6.49975   0.0613019  -0.601078    0.33511   
O  2.48984    0.974107  -6.78281  -0.630518   -0.538705    0.700462  
C  0.507638  -0.138504  -4.94495   0.0945297  -0.582248   -0.191118  
C -0.157017  -0.42739   -3.78611  -1.48771     0.25605     1.15398   
C -2.22489   -0.471395   0.970163 -1.19528    -1.47401     1.79813   
C -2.82418   -0.665719   2.21428  -0.655368    0.866155   -0.851568  
H -5.55497    0.0670277  5.20809  -0.110065    0.560485   -0.00857041
H -4.94791   -1.11459    4.13622  -0.910995   -1.64122    -0.134456  
H -5.82137    0.19664    3.42577   0.542417    0.673404    0.0576965 
H -2.58445   -1.00548    5.48598  -0.619818    0.872286   -0.116241  
H -2.22331    0.758326   5.29727   2.11911     0.61268     0.265755  
H -3.55517    0.40351    6.19502  -0.787469   -0.334896    1.28014   
H -2.90632    2.62479    3.14056  -0.178257   -0.591181   -0.561108  
H -1.82853    2.83984    1.01506   0.193566    0.397382   -0.375986  
H -1.26886    1.11737   -1.29486   1.20162    -0.115103   -1.53012   
H  0.0728582 -1.5882    -0.7301    0.349289   -0.205917    0.626561  
H  2.50573   -1.03091   -1.717    -0.452227    0.00420327 -0.117175  
H  3.6549    -0.734089  -3.88134  -0.602448    0.0808702   0.259877  
H -0.0395027  0.0400705 -5.84718  -0.0374718   0.271316   -0.271417  
H -1.25984   -0.358647  -3.75265   0.685096   -0.0170004  -0.0961284 
H -1.96624   -1.33137    0.358519 -0.321641   -0.0725088   0.414207  
H -3.21933   -1.6278     2.50095   0.37505    -0.0985376   0.186464  
36
Energy=-231.136429501 Properties=species:S:1:pos:R:3:forces:R:3
C -6.39583  -1.19053     1.87713    1.62955    0.266496   -0.0759231
N -5.97481   0.0140597   1.1528    -3.83538   -1.66518     1.21142  
C -6.76816   1.14266     1.56885    0.786807  -0.215327    0.303634 
C -4.68951   0.155594    0.753212   2.147     -0.0525255  -0.424554 
C -4.41921   0.160135   -0.624887  -0.434891   1.05126     0.630196 
C -3.12428   0.332215   -1.0634     0.291032  -0.00343443 -1.32123  
C -2.0489    0.404654   -0.216866   1.69127   -1.71821     2.56919  
C -0.511169  0.32323    -0.193942  -0.39569    0.582198   -3.86027  
C  0.40659  -0.652984   -0.45672   -3.00201    1.57031     0.154374 
C  1.73957  -0.34106    -0.904646   1.82417   -0.513643   -0.4764   
C  2.24318  -0.570199   -2.2214    -0.902413  -0.118392    0.994837 
C  3.5872   -0.436336   -2.44471    0.846279   0.206454   -0.946407 
C  4.46331  -0.116944   -1.42128    0.403491  -0.036311    0.159213 
N  5.86743   0.00747523 -1.71022    1.36791   -0.848672   -0.199539 
O  6.2168    0.836303   -2.51823   -0.463936   0.425872   -0.226687 
O  6.66904  -0.766072   -1.19713   -1.03812    0.371357    0.244394 
C  4.012     0.0827283  -0.132441   0.12137    0.589179   -0.23802  
C  2.66212   0.0335145   0.0761803 -1.08572   -0.0886151   0.940767 
C -2.32621   0.353626    1.1408    -1.1807     0.206387    1.50678  
C -3.61667   0.252491    1.65964    0.305647  -0.499871   -0.93535  
H -6.5244   -0.944239    2.92467   -0.546091  -0.0467952   0.351073 
H -5.51013  -1.78392     1.83847    0.62632   -1.12641     0.0878441
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H -7.05958   1.20845     2.66283    0.314278  -0.265321   -1.18785  
H -6.13795   1.92263     1.27806    0.825659   2.08432     0.184184 
H -7.56221   1.20228     0.880241  -1.79346    0.0241731  -0.195695 
H -5.2554    0.208901   -1.34117    0.570626  -0.276159    0.510739 
H -3.00604   0.442382   -2.12315    0.350977  -0.186186   -0.466553 
H -0.275883  1.36364    -0.453731   0.937307  -0.218619    0.406875 
H  0.119747 -1.68034    -0.323743   0.0310379 -0.279543   -0.196234 
H  1.61748  -0.885722   -3.05422   -0.070639   0.154853    0.438766 
H  4.03228  -0.55695    -3.4463    -0.459649  -0.0205963   0.503919 
H  4.66406   0.413527    0.649003   0.318461  -0.138663    0.208593 
H  2.25449   0.219691    1.08674    0.356841  -0.0949694  -0.618434 
H -1.48195   0.455327    1.81716   -0.240503  -0.1725      0.167589 
H -3.78503   0.0718621   2.70985   -0.0203936  0.386104    0.0590222
36
Energy=-233.167213287 Properties=species:S:1:pos:R:3:forces:R:3
C -6.74988   1.53773    0.454183    0.921876    1.16448   -1.10081  
N -6.09927   0.44918   -0.243788   -1.84105     0.674403  -0.347125 
C -7.02933  -0.557836  -0.708507    0.841813   -1.27999   -0.345936 
C -4.77591   0.196833  -0.109627    1.79471    -1.63279    0.193208 
C -3.79869   1.05888   -0.62896     0.237568   -0.174273  -0.566565 
C -2.45108   0.775738  -0.667505   -0.227455   -1.3112     0.968806 
C -1.94151  -0.39544   -0.0370772   0.292444    0.47544    0.0891592
C -0.512752 -0.664403   0.167442   -1.23206     0.287812  -0.186932 
C  0.444693  0.193789  -0.158509    0.980137    0.541645  -0.0331641
C  1.88577   0.0462915  0.00381492 -0.270503   -0.22943    0.0856735
C  2.47746  -0.663248   1.05148    -0.515601   -0.823185  -0.199454 
C  3.84168  -0.848005   1.13871     0.0975988  -0.992154   1.76019  
C  4.68736  -0.231726   0.260648   -0.339665    1.23288   -0.798671 
N  6.1184   -0.211237   0.39021    -0.857061   -1.78897   -0.0198612
O  6.60037  -1.05522    1.12349     0.133174    0.248177   0.345137 
O  6.74234   0.514203  -0.328911    0.60646     0.931674  -0.397716 
C  4.09277   0.501662  -0.777533    0.790897   -0.250065   0.176154 
C  2.74065   0.620649  -0.934864    0.596006   -0.126646   0.772315 
C -2.89573  -1.25705    0.488958   -1.25625     0.0771984  0.274709 
C -4.26319  -1.02247    0.422249   -0.0682971   1.0768    -0.162169 
H -7.30099   1.09952    1.25473    -0.523743    0.118992   0.858728 
H -7.42843   2.09213   -0.231027    0.191068   -0.366145   0.339113 
H -6.00142   2.28785    0.811593   -0.515108   -0.752197  -0.0956252
H -6.53341  -1.52495   -0.565607   -0.231283   -0.146497   0.109688 
H -7.9926   -0.60608   -0.200031    0.191449    0.384491   0.119121 
H -7.20476  -0.548532  -1.80474    -0.00480858  0.639063   0.398859 
H -4.11594   1.88563   -1.22369    -0.339119    0.653528   0.0635827
H -1.7844    1.42195   -1.17834     0.301562    0.477753  -0.270129 
H -0.248131 -1.58579    0.624958   -0.0352207  -0.676885   0.242684 
H  0.175312  1.12399   -0.61386    -0.0980398   0.338386  -0.316007 
H  1.7936   -1.18759    1.71188     0.324387    0.162293   0.188656 
H  4.29626  -1.46176    1.94491    -0.49377     0.473676  -0.494866 
H  4.78536   0.923568  -1.46496     0.218934    0.479354  -0.571836 
H  2.39694   1.20802   -1.733      -0.605309    0.47092   -0.866611 
H -2.71681  -2.12572    1.08187     0.965147   -0.467737  -0.0106852
H -4.91991  -1.74314    0.895412   -0.0308874   0.109192  -0.201624 
36
Energy=-232.796935495 Properties=species:S:1:pos:R:3:forces:R:3
C -3.04161    4.83488   -2.42033     0.311871   0.367974   -1.28884   
N -2.32795    3.71982   -3.00647     0.228745   0.745303   -1.12488   
C -2.24348    3.65785   -4.45361    -1.82119    0.61639    -0.380606  
C -2.06108    2.59871   -2.29595     0.328846  -2.60612     0.462343  
C -1.15687    2.59631   -1.22347     0.616446  -0.210597   -0.219533  
C -0.723629   1.46231   -0.57228    -1.20032   -0.852615   -0.789544  
C -1.29383    0.193083  -0.876723   -0.0319554  0.752066    1.08208   
C -1.06696   -0.965859   0.00223299  0.06716    0.387537   -0.77208   
C -0.646087  -0.950718   1.26004     0.987931   0.493591   -0.180307  
C -0.271634  -2.05694    2.14078    -0.67552   -0.824762    0.0114595 
C  0.968746  -2.69047    2.24681     0.176567   1.17309    -0.141866  
C  1.20036   -3.71207    3.14433     1.80637   -0.638202   -0.361027  
C  0.179487  -4.23413    3.88677    -1.7853     0.352213   -0.256523  
N  0.264552  -5.40934    4.70983     1.8718     0.883357   -0.150964  
O  1.28227   -6.06265    4.56939    -0.172222  -0.372062   -0.102561  
O -0.558582  -5.59032    5.55977    -0.931876  -0.293255    0.365624  
C -1.07256   -3.61295    3.76129     0.410438  -0.596888    0.68633   
C -1.30099   -2.54037    2.9461      0.752344  -0.773876    0.164898  
C -2.19692    0.178716  -1.93211    -0.493316   0.667961   -0.464273  
C -2.54343    1.30821   -2.6626      0.312614   0.952656    0.635465  
H -3.19503    4.60661   -1.39028    -0.108434   0.149032    0.652724  
H -4.01541    4.96697   -2.94145     0.244803  -0.101163    0.402497  
H -2.48707    5.7949    -2.56677    -0.213214  -0.597512    0.316684  
H -2.85297    4.51543   -4.76141     0.274632   0.141076   -0.412793  
H -1.26814    3.76229   -4.9296      0.204656  -0.161171    0.58917   
H -2.78239    2.81038   -4.92685     0.500265   0.00539321  0.486498  
H -0.600081   3.48481   -1.02747    -0.0922215  0.697509    0.257047  
H  0.0473371  1.52456    0.15211     0.417368   0.0940477   0.496661  
H -1.27584   -1.89792   -0.462439   -0.145285  -0.757183   -0.300631  
H -0.442006  -0.0102352  1.72805     0.0188264  0.618208    0.197779  
H  1.78089   -2.23441    1.68899     0.0262314 -0.369631    0.00332504
H  2.2056    -4.16981    3.25953    -0.69247    0.435985   -0.256168  
H -1.82562   -4.0193     4.39217    -0.73827   -0.145953    0.238259  
H -2.27823   -2.1612     2.90896    -0.928139   0.651003   -0.146605  
H -2.80128   -0.642201  -2.24671     0.248934  -1.011       0.294635  
H -3.28475    1.19247   -3.44464     0.222881   0.127602    0.00571579
36
Energy=-231.116229643 Properties=species:S:1:pos:R:3:forces:R:3
C -6.38652   2.75275    0.101254  -0.964133  -0.705385   0.955934  
N -5.2956    2.57286    1.03565   -2.10796    1.2992     0.736137  
C -5.1367    3.67386    1.96185    1.74536    0.135701   0.44513   
C -4.30472   1.67917    0.806652   2.40059   -0.60762    0.137865  
C -4.52853   0.294949   0.847237   0.364923  -0.18317    0.79461   
C -3.53476  -0.657045   0.78544    1.63358    0.491926  -0.794949  
C -2.18559  -0.276433   0.533185   2.18916    1.09748   -3.4014    
C -0.958917 -0.860505  -0.382003  -2.67029   -1.41711    3.73652   
C  0.323381 -0.52203   -0.406137  -0.207612   0.532303   0.505998  
C  1.49397  -1.35329   -0.660158  -0.0146227 -0.520661  -0.901578  
C  1.81195  -2.49335    0.0816567 -1.22142   -0.0125323 -0.136221  
C  2.86883  -3.31625   -0.248028   0.169879  -1.16992    1.3278    
C  3.73159  -2.97682   -1.25121   -0.669383   0.930214  -0.162675  
N  4.92924  -3.72629   -1.52218   -0.347506   0.117269  -1.71576   
O  4.87544  -4.57281   -2.39557   -0.148839  -0.0427825  0.54646   
O  5.93446  -3.33253   -1.00529    0.701544   0.0462092  0.755782  
C  3.42537  -1.81758   -1.98033    0.997706  -0.994738  -0.091206  
C  2.33133  -1.03856   -1.72861    0.470681  -0.616174   0.770567  
C -1.94747   1.09119    0.482898  -1.53464    1.66036    0.344422  
C -2.93592   2.05053    0.661948  -0.964782  -0.29918    0.10215   
H -5.9487    3.03976   -0.827496  -0.150321   0.157682  -1.05579   
H -7.07848   3.54239    0.46864    0.541641  -0.510721  -0.292292  
H -7.00497   1.8252     0.0130556  0.529908   0.510051  -0.191034  
H -4.09435   3.9999     1.86763    0.0149408  0.456884   0.0605935 
H -5.76868   4.5458     1.79132   -0.0645882 -0.42288   -0.202018  
H -5.19501   3.3955     3.03503   -0.481493  -0.29364   -0.492412  
H -5.48714  -0.0549816  1.15787   -0.637669  -0.0692173 -0.194117  
H -3.76549  -1.68002    0.938055  -0.231347  -0.717253  -0.0796795 
H -1.23094  -1.87111   -0.563605   0.0961767 -0.950997  -0.600783  
H  0.595517  0.495491  -0.216967   0.184067   0.528291   0.285195  
H  1.09154  -2.77747    0.84258    0.31558   -0.0553033  0.0755671 
H  3.07763  -4.25048    0.314932  -0.349666   0.767697  -0.239225  
H  4.0947   -1.61747   -2.78169    0.298033   0.476124  -0.590069  
H  2.20267  -0.181065  -2.31879   -0.409114   0.874238  -0.603981  
H -1.03596   1.57288    0.208564   0.690276  -0.454109   0.00722269
H -2.64832   3.09126    0.568611  -0.168667  -0.0382388  0.157235  
36
Energy=-232.746992556 Properties=species:S:1:pos:R:3:forces:R:3
C -4.57833   -3.94434   2.54173    0.578379    1.77327    0.401706 
N -4.181     -3.73208   1.16595   -1.7721     -1.53763    0.724163 
C -4.52174   -4.84862   0.310101   1.18421    -0.0133171 -1.45181  
C -3.26573   -2.80279   0.803092   1.87395     0.688691  -1.43672  
C -3.52715   -1.42754   0.893272  -0.186705    0.238609  -0.560067 
C -2.70485   -0.44357   0.389956   1.20127    -1.09028   -0.295174 
C -1.43045   -0.77585  -0.15251    0.0263266   0.402533   0.452727 
C -0.39945    0.206819 -0.508851  -0.763227   -0.490349   0.270965 
C -0.544957   1.51084  -0.314452  -0.929072    1.92735   -0.201476 
C  0.295699   2.66188  -0.649757   0.935402   -1.10013    0.0101721
C -0.0881594  3.95605  -1.00882   -0.893592   -0.393908   0.905043 
C  0.827929   4.96754  -1.21012   -1.06343     1.38676   -0.447784 
C  2.16917    4.70966  -1.18723    0.046839   -1.09041   -0.0649257
N  3.15888    5.68088  -1.56644    0.043751    0.0359838  1.72068  
O  3.2146     6.70434  -0.909392  -0.385934    0.0820562 -0.403592 
O  3.96276    5.34421  -2.38688    0.520312   -0.202906  -0.932056 
C  2.55389    3.40279  -0.850635   0.660647    0.966835  -0.281915 
C  1.66296    2.40908  -0.557475   0.267223    1.16825   -0.656705 
C -1.15239   -2.13386  -0.242627  -0.503169   -1.05623    0.517823 
C -2.03531   -3.12757   0.160386  -0.708314    0.505887   0.708358 
H -5.09182   -4.87791   2.57916   -0.253871   -0.374417   0.455265 
H -5.23767   -3.12034   2.89332    0.134262   -0.436739  -0.0926911
H -3.68298   -3.9225    3.21143   -0.54479    -0.257043  -0.325573 
H -3.5999    -5.1174   -0.2187     0.00539463 -0.440492  -0.0692275
H -4.88717   -5.74735   0.807597   0.0339405   0.39314    0.155059 
H -5.20552   -4.60251  -0.529222  -0.12234     0.271177   0.679816 
H -4.50888   -1.11489   1.16956   -0.44188     0.0256754  0.583457 
H -3.02055    0.56803   0.391224  -0.250981    0.563307   0.116119 
H  0.512796  -0.157588 -0.912971   0.451771   -0.457724  -0.37264  
H -1.4626     1.87511   0.0983856 -0.697827   -0.0637155  0.197024 
H -1.15422    4.15873  -0.974779   0.140899    0.191847  -0.290334 
H  0.508337   6.00604  -1.43964    0.00761725 -0.860458   0.142289 
H  3.60582    3.25852  -0.796986   0.676266   -0.439743   0.0220764
H  2.05248    1.46045  -0.337176   0.20198    -0.97682    0.418463 
H -0.224902  -2.58045  -0.522709   0.730262    0.568927  -0.543674 
H -1.70477   -4.15642   0.0782129 -0.203473    0.0920199 -0.0548431
36
Energy=-232.567453586 Properties=species:S:1:pos:R:3:forces:R:3
C  2.33298  -3.81815  -2.61593    0.80747     0.927771   -0.241831 
N  1.40674  -2.80044  -3.06647    0.185489   -0.349917   -1.69577  
C  1.43067  -2.45206  -4.47504    1.83745    -0.302931   -0.33985  
C  0.798114 -1.94797  -2.20867   -0.978963    2.21324     0.923751 
C -0.158204 -2.38501  -1.28009   -0.533971    0.196434   -0.222627 
C -0.92539  -1.54842  -0.499546   0.599261    1.62819    -0.219283 
C -0.686452 -0.144266 -0.496181   0.505441    0.581277   -0.0101425
C -1.25202   0.926843  0.352208  -0.247107   -1.72245     0.0107622
C -2.39661   0.688923  0.978896  -2.26852    -0.493953    0.841777 
C -3.20348   1.46747   1.91981    1.24279     0.735056   -0.240414 
C -4.41068   1.11369   2.527      0.611957   -0.984158   -0.245027 
C -5.00543   1.8952    3.49569   -1.60143    -0.77967     0.544468 
C -4.49486   3.12151   3.8142     1.63296     0.286555   -0.31428  
N -5.07881   4.06915   4.72815   -1.34561    -0.251399   -1.34659  
O -5.48296   5.07965   4.18241    0.463679    0.344886    0.252922 
O -5.31624   3.75443   5.85832    0.266591   -0.26923     0.851278 
C -3.29489   3.48715   3.18523   -0.565363    0.438222    0.651625 
C -2.641     2.68716   2.29103   -1.16502     0.437983    0.623867 
C  0.263012  0.304888 -1.40525    1.20779    -0.860434   -0.837447 
C  0.952008 -0.532141 -2.27364    0.0252202  -1.05288     0.363323 
H  1.764    -4.62348  -2.21056   -0.0649307  -0.863457    0.336483 
H  3.01113  -3.39065  -1.84478   -0.355205   -0.300373   -0.190434 
H  2.99616  -4.14414  -3.45529   -0.705503    0.0628344   0.698918 
H  2.06883  -3.23623  -4.89872   -0.338427    0.00516877 -0.457417 
H  0.49909  -2.4471   -5.04151   -0.236363    0.0472508   0.664167 
H  2.00211  -1.53233  -4.72028   -0.476935    0.00824951  0.317379 
H -0.475639 -3.40262  -1.31969    0.231029   -0.661913    0.181261 
H -1.70858  -1.94298   0.0953876 -0.384494   -0.337484    0.460723 
H -0.723654  1.82403   0.562406   0.581584    0.334082   -0.40567  
H -2.92417  -0.218401  0.770001  -0.00947895 -0.700168   -0.336103 
H -4.77805   0.117178  2.30178   -0.300384    0.227704    0.0486887
H -5.9355    1.57614   4.01189    0.683127    0.0361235  -0.525493 
H -2.9078    4.42662   3.49796    0.495404    0.635694   -0.0675213
H -1.76041   3.0617    1.86157    0.931847    0.177401   -0.393335 
H  0.653503  1.2943   -1.48716   -0.550621    0.809195    0.406188 
H  1.69727  -0.082203 -2.91914   -0.180754   -0.202901   -0.0883495
36
Energy=-231.267030899 Properties=species:S:1:pos:R:3:forces:R:3
C -4.16707    1.40511   4.98988  -0.487144  0.51449    -0.973094 
N -2.9897     1.80015   4.24531   0.121251  1.33006     0.934491 
C -2.48604    3.13891   4.48621  -1.5238    0.989466   -0.441779 
C -2.5667     1.12862   3.14847   1.0664   -0.37596    -2.42704  
C -2.05666   -0.175823  3.2266    0.705431  0.293194   -0.105287 
C -1.46341   -0.844438  2.17842  -0.275844  0.517705   -2.11537  
C -1.45494   -0.276137  0.872384 -1.74146   0.990677   -2.43957  
C -1.45807   -0.648222 -0.685892  1.96756  -1.9098      3.09407  
C -0.449774  -0.27079  -1.46069   1.16928   0.811726   -0.0547567
C  0.123899  -0.837968 -2.67925  -1.27328  -0.466055   -0.644361 
C  1.47024   -1.1399   -2.89683  -0.217002  0.0294438   1.21718  
C  1.90273   -1.81102  -4.02173   1.74832   0.13183     0.104346 
C  1.03712   -2.10074  -5.03797  -0.84792   0.24864     0.596108 
N  1.47652   -2.67809  -6.28107  -1.72734  -0.467178   -0.122833 
O  1.0278    -3.77089  -6.57559   0.375823  0.0999683   0.273924 
O  2.08101   -1.95883  -7.02265   0.999267  0.429383   -0.385129 
C -0.311657  -1.77461  -4.82906   0.633876 -0.787301   -0.994425 
C -0.775303  -1.19273  -3.68294   1.04123  -0.21929    -0.561567 
C -1.96305    1.0131    0.775821 -0.844588  1.29405     1.77439  
C -2.45471    1.72866   1.8601   -0.296595 -0.508359    1.02125  
H -3.85954    0.733793  5.7589   -0.214586 -0.484536    0.837605 
H -4.89495    0.912556  4.30804   0.432048  0.0594547   0.37756  
H -4.69248    2.30563   5.39435   0.486296 -0.754096   -0.0885478
H -3.35784    3.64944   4.91164   0.271945  0.438982    0.324874 
H -1.66033    3.26263   5.1874    0.128549 -0.568787   -0.0866307
H -2.28033    3.749     3.58175   0.254204 -0.749967    0.232352 
H -1.91644   -0.608674  4.19141  -0.329633 -0.287392    0.50327  
H -0.997085  -1.78235   2.33927   0.166019 -0.721027    0.100479 
H -1.99277   -1.53379  -0.927086 -0.528846 -0.582544   -0.119193 
H  0.0913034  0.618459 -1.21237   0.517628  0.354193    0.792203 
H  2.13761   -0.949264 -2.06196   0.152686  0.0445978  -0.295223 
H  2.96761   -2.09563  -4.15712  -0.744425  0.352284    0.33778  
H -0.957236  -2.06117  -5.62364  -0.697522 -0.00484117 -0.407821 
H -1.7993    -0.971021 -3.63372  -1.04266   0.217913    0.312422 
H -2.1357     1.56808  -0.11878   0.441071 -0.226911   -0.799821 
H -2.85994    2.71536   1.6684    0.113765 -0.0340219   0.228146 
36
Energy=-232.591395257 Properties=species:S:1:pos:R:3:forces:R:3
C  4.10636   1.4293     1.34181  -1.40983    0.435814  -0.62129   
N  3.24416   0.473524   2.00428   0.96114    0.0662477  1.10594   
C  3.91033  -0.45116    2.90075   0.938658  -1.18138   -1.24482   
C  1.98745   0.202575   1.57977  -2.11088   -1.38227   -0.480113  
C  0.950491  1.14196    1.68016  -0.361423  -0.158334   0.712389  
C -0.374583  0.870531   1.41901   0.650221  -1.3342    -0.63627   
C -0.76069  -0.391652   0.883685  0.0460149  2.10344   -1.49125   
C -2.07433  -0.44593    0.152917  0.917743  -1.33657    1.46378   
C -2.65392   0.247808  -0.817777  0.115915   0.427012  -0.038969  
C -3.97837   0.0473367 -1.39327   0.243795  -0.259745   0.195712  
C -4.77171  -1.07665   -1.15159   0.104092   0.0385763  0.847179  
C -6.04107  -1.20932   -1.675    -0.381462  -1.83402    0.643642  
C -6.53012  -0.292506  -2.5617    0.372018   1.04485    0.0690382 
N -7.80768  -0.425753  -3.21422   1.52943    0.873694  -1.02176   
O -8.18935   0.553399  -3.82894  -0.480857   0.0569081  0.318848  
O -8.28147  -1.52153   -3.30084  -0.741465  -0.949624   0.427823  
C -5.7219    0.824439  -2.82328  -0.98235   -0.180674  -0.133512  
C -4.50003   1.02018   -2.24372  -0.494687  -0.846066  -0.198037  
C  0.255737 -1.33176    0.770947  0.630587   0.0169391 -0.0332704 
C  1.57129  -1.08998    1.1455    0.186121   1.20861    0.212021  
H  5.07055   1.3465     1.78916   0.624851   0.211326  -0.00163537
H  3.70946   2.46223    1.4551    0.280805  -0.442533   0.0685824 
H  4.1281    1.23222    0.24122   0.234805   0.0178424  0.62376   
H  4.86142  -0.645871   2.39164   0.454991  -0.229351   0.405649  
H  4.14359  -0.102716   3.9072   -0.420978   0.403521  -0.065158  
H  3.47244  -1.46913    2.9683   -0.370841   0.86455    0.0381001 
H  1.14426   2.05884    2.18972   0.375745   0.625183  -0.0758073 
H -1.11888   1.59567    1.62686  -0.448712   0.512945  -0.0279949 
H -2.58455  -1.27949    0.569043 -0.869087  -0.823863   0.0596245 
H -2.13549   1.08355   -1.23963   0.306313   0.433818  -0.145986  
H -4.39232  -1.77119   -0.40835  -0.238127  -0.169242  -0.321214  
H -6.68425  -2.08088   -1.43004   0.621058   0.563751  -0.0856256 
H -6.16105   1.53566   -3.48021  -0.0056957  0.610486  -0.466796  
H -3.96554   1.87886   -2.52145   0.700644   0.906976  -0.0730839 
H  0.193352 -2.28969    0.305539 -0.950278  -0.443562  -0.229136  
H  2.29312  -1.88195    0.9834   -0.0282793  0.148941   0.199646  
36
Energy=-233.003530258 Properties=species:S:1:pos:R:3:forces:R:3
C -4.25465   -3.4075    -3.60672   0.124378    0.237393 -1.44937  
N -3.02845   -2.64568   -3.7166    0.432374   -0.303363 -0.922664 
C -2.17261   -2.90767   -4.85904  -1.06059    -1.0659   -0.933926 
C -2.47813   -2.0341    -2.64139   1.84148     0.746276  1.5995   
C -3.08637   -0.932853  -2.02083   0.302859    0.494254 -0.155518 
C -2.499     -0.17224   -1.03383   1.49176    -0.784992  0.464554 
C -1.24721   -0.557995  -0.474401  0.556528   -0.604499  0.239715 
C -0.496158  -0.0155404  0.678786 -1.78726     0.214157 -0.919732 
C -0.773945   1.21826    1.07879   0.168845    1.09295   0.993889 
C -0.247981   1.92552    2.23993   0.00868283 -0.26633  -0.234178 
C  0.342282   1.28973    3.3347    0.525205   -0.475336 -0.496171 
C  0.882421   1.99213    4.39192   0.639973   -1.49466   1.15881  
C  0.749119   3.34941    4.46939  -0.059026    0.80432  -1.0709   
N  1.20277    4.15454    5.57494  -1.99103    -0.390351 -0.265515 
O  0.593884   5.19914    5.71758   0.475991    0.471782 -0.0280825
O  1.94745    3.67559    6.3804    1.05089    -0.341135  0.416427 
C  0.13366    3.98528    3.38031   0.462926    0.279718  0.700517 
C -0.325815   3.31623    2.28103   0.0914843  -0.210437  1.0186   
C -0.634123  -1.65145   -1.07282  -0.647353   -1.22307  -1.06981  
C -1.17794   -2.34529   -2.14627  -1.04837     0.125677 -0.066164 
H -4.41973   -3.58599   -2.56868  -0.466942   -0.170174  0.568014 
H -4.14803   -4.36819   -4.15719   0.00427748  0.397726  0.446132 
H -5.11127   -2.8751    -4.08979   0.42509    -0.220051  0.459562 
H -2.83628   -2.71878   -5.71082   0.165545    0.243304 -0.334683 
H -1.2655    -2.32334   -5.0155   -0.341682    0.107567  0.733013 
H -1.93084   -3.98338   -4.98935   0.234274    0.219022  0.437066 
H -3.95893   -0.515298  -2.47046  -0.709484   -0.151007 -0.0751295
H -2.96914    0.713865  -0.692085 -0.431051    0.471273  0.262945 
H  0.164782  -0.611231   1.25897   0.406984   -0.610574 -0.189134 
H -1.44477    1.81447    0.495924 -0.216979    0.249087 -0.277641 
H  0.485595   0.217965   3.23722  -0.0948895   0.143566  0.427861 
H  1.39952    1.4781     5.22959  -0.434732    0.212716 -0.680489 
H  0.0943842  5.0447     3.45977  -0.230627    0.707965 -0.200689 
H -0.788658   3.88256    1.52923  -0.413043    0.41401  -0.990594 
H  0.247237  -2.15256   -0.740827  0.666627    0.506659  0.646656 
H -0.632732  -3.20589   -2.51591  -0.143117    0.172453 -0.212881 
36
Energy=-232.224557801 Properties=species:S:1:pos:R:3:forces:R:3
C -7.13107   0.324597   0.410966   1.1697      -1.23859     0.181515 
N -6.02623   1.04318   -0.188256  -2.01361      0.737392   -0.0698138
C -6.44199   1.9603    -1.22939    0.549102     1.01198     0.190477 
C -4.7449    0.611808  -0.117106   2.34597     -0.510768   -0.985542 
C -4.03166   0.597491   1.09074    0.272722     0.553983   -0.196708 
C -2.68512   0.326946   1.19719    1.11736     -0.728839   -1.64568  
C -1.94277  -0.100176   0.0590975 -0.228204    -1.01398    -1.61718  
C -0.579544 -0.688591  -0.280617  -0.390878     1.21787     2.74048  
C  0.459609  0.0356614  0.113155   1.32368      1.25414     0.648639 
C  1.88637  -0.257124   0.245917  -0.19073     -1.06852    -0.82877  
C  2.78206   0.296888   1.1635    -1.08329      0.0810785   0.377929 
C  4.07749  -0.158258   1.29593    0.907094     0.982872    1.29472  
C  4.57899  -1.09654    0.439146  -1.10749     -1.02564    -0.776483 
N  5.93729  -1.5749     0.412183   0.153667     1.86562    -0.402181 
O  6.52747  -1.29594   -0.615513  -0.0123491   -0.606253   -0.179557 
O  6.44936  -1.99968    1.40719    0.0545942   -0.622567    0.679735 
C  3.68504  -1.63502   -0.498999   1.00284     -0.163625    0.225076 
C  2.37289  -1.26373   -0.58587    1.13962      0.285369    0.397699 
C -2.63616  -0.0986326 -1.14458   -2.05086      0.199487   -0.186384 
C -3.96503   0.287267  -1.26556   -0.738018     0.00563952  0.90972  
H -7.92289   1.02201    0.563503  -0.674445     0.18172     0.152522 
H -6.82052  -0.132632   1.37627   -0.154415     0.400716   -0.491243 
H -7.43448  -0.528986  -0.244736  -0.158202     0.513946    0.291382 
H -5.64313   2.70588   -1.31649    0.168328    -0.14149    -0.251354 
H -6.63037   1.56482   -2.22782   -0.124493    -0.377276    0.04757  
H -7.30768   2.58468   -0.923896   0.176352    -0.77051     0.054509 
H -4.48826   1.02557    1.95453   -0.484915    -0.145393    0.491328 
H -2.18841   0.44715    2.12553    0.290105    -0.0562076   0.670569 
H -0.43087  -1.70707   -0.543076  -0.487463    -0.524605   -0.322906 
H  0.306429  1.05987    0.382827  -0.570395     0.52545     0.454709 
H  2.3576    1.00446    1.86913    0.351076     0.0965502  -0.0843381
H  4.76307   0.251397   2.0676    -0.683437    -0.149336   -0.504822 
H  4.10344  -2.39564   -1.1127    -0.000768982 -0.485719   -0.644294 
H  1.79244  -1.71233   -1.33553   -0.793614    -0.412747   -0.628053 
H -2.29304  -0.475454  -2.0818     1.01239     -0.122205   -0.15788  
H -4.42062   0.218144  -2.24647   -0.0869989    0.25046     0.164612 
36
Energy=-232.976948451 Properties=species:S:1:pos:R:3:forces:R:3
C -5.28539   -2.10858    3.38234   -0.64115   -1.07139   -0.275108 
N -4.08445   -2.74521    2.884     -1.23304   -1.28987    1.35952  
C -3.73979   -3.96829    3.57779    0.89484   -0.6654    -0.922614 
C -3.16695   -2.05753    2.1641     2.34253    0.507374  -0.586582 
C -3.43514   -1.59414    0.867513   0.175167  -0.456261  -0.473529 
C -2.49477   -1.0364     0.0294707  0.907305   0.0521812  1.33574  
C -1.1777    -0.767354   0.500313  -0.916781   0.908215  -0.658278 
C -0.275079   0.104123  -0.272641   0.0646722 -1.09299    0.607948 
C -0.596855   1.00209   -1.19435   -1.21871    1.00884   -1.18298  
C  0.197679   1.88187   -2.05114    0.959615  -0.747294   0.842256 
C -0.180056   3.11813   -2.5804    -0.560255  -0.0347211  0.898797 
C  0.70399    3.93018   -3.26003   -1.17515    1.39759   -0.751363 
C  1.96589    3.49711   -3.55333    0.793056  -1.67395    0.260874 
N  2.91161    4.17245   -4.39953   -1.61711    1.32021    0.582259 
O  2.41178    4.92825   -5.21269    0.120913  -0.0813051 -0.393001 
O  4.08304    4.08421   -4.17       0.953226  -0.575111   0.0185038
C  2.33668    2.2439    -3.04227    0.482024   0.659297  -0.318037 
C  1.50573    1.46404   -2.28827    0.226812   0.914385  -0.786807 
C -0.897238  -1.21356    1.78557   -0.465579  -0.314957   0.746261 
C -1.8165    -1.88047    2.58532   -1.02273    0.18104   -0.420585 
H -5.06289   -1.0721     3.49563   -0.336155   0.835143   0.104182 
H -5.57027   -2.55708    4.35958    0.291337   0.381887  -0.519206 
H -6.15518   -2.28658    2.70235    0.497976   0.332195   0.306454 
H -2.78714   -4.30843    3.1554     0.120835   0.0903821  0.182811 
H -3.61841   -3.91885    4.66019   -0.19085    0.3338     0.0780232
H -4.41565   -4.81437    3.33296   -0.216468   0.700638   0.164588 
H -4.35649   -1.87481    0.409007  -0.725322   0.12982    0.054588 
H -2.7414    -0.814874  -0.977059  -0.20815    0.19507   -0.573303 
H  0.748136  -0.0428759 -0.0282626  0.833142   0.0320006  0.282699 
H -1.62872    1.15276   -1.43464   -0.819296  -0.0391904  0.226837 
H -1.16736    3.47063   -2.29809    0.0921455  0.134922  -0.29784  
H  0.407685   4.93561   -3.62692    0.0240615 -0.797186   0.323669 
H  3.34151    1.96764   -3.2526     0.620339  -0.488945  -0.0738969
H  1.87233    0.534106  -1.9705     0.202051  -0.951982   0.503012 
H -0.0127879 -1.02304    2.35088    0.90289    0.325431  -0.485652 
H -1.50501   -2.15516    3.58634   -0.158185  -0.159871  -0.160235 
36
Energy=-233.583753866 Properties=species:S:1:pos:R:3:forces:R:3
C  2.5936     3.7684    2.32509    -0.607948    -0.285686   -0.268834  
N  2.67985    2.37886   1.92269     0.607222     0.263413    0.15531   
C  3.88314    1.62834   2.29062    -0.163816     0.0868089   0.00176755
C  1.53769    1.74322   1.49862     0.0837082   -1.64591     0.663295  
C  0.810372   2.135     0.386889    0.192152     0.230699   -0.68384   
C -0.18007    1.34331  -0.142297   -0.507676     0.118961   -0.138756  
C -0.608271   0.17482   0.484732   -0.156806    -0.304805    0.216483  
C -1.71524   -0.637197  0.00686503  0.620104    -0.701426    0.779921  
C -2.43353   -0.469008 -1.10181    -0.52546      0.121597   -1.26126   
C -3.52927   -1.31585  -1.57432     0.186612     0.378419    0.424023  
C -4.18993   -2.2273   -0.743122    0.972318     0.00790644  1.3758    
C -5.28911   -2.92752  -1.13366    -0.0458946   -0.255852    0.538539  
C -5.74826   -2.77302  -2.41       -0.480358    -0.0558693  -0.371281  
N -6.96265   -3.41141  -2.80472     0.244499     0.0286325   0.389514  
O -7.65325   -3.96108  -1.97438     0.12116     -0.0847394   0.408206  
O -7.24488   -3.33959  -3.96832    -0.470361    -0.0300355  -1.38859   
C -5.10747   -1.90625  -3.288      -0.619386    -0.530374    0.178937  
C -4.05135   -1.16558  -2.86854     0.565337     0.786898    0.0163966 
C  0.0592695 -0.18975   1.67317    -0.011852     0.64054    -0.294776  
C  1.12709    0.541554  2.14409    -0.208746     0.397923    0.421637  
H  2.57153    3.81128   3.41323     0.152165     0.254424    0.219521  
H  1.65355    4.19914   1.95422     0.143396    -0.254316    0.108269  
H  3.37971    4.39313   1.9277      0.522131    -0.0382009  -0.0353576 
H  4.26839    1.87248   3.3113     -0.35829     -0.0358318  -0.7445    
H  3.73919    0.541874  2.22005    -0.346699     0.35824     0.181433  
H  4.65381    1.83164   1.52942     0.0277331    0.294824    0.361247  
H  1.10733    3.0111   -0.171512    0.000362799  0.151006    0.145733  
H -0.68491    1.6575   -1.04944     0.155029     0.041173    0.114211  
H -1.91069   -1.54865   0.589722    0.0831878    0.525425   -0.00598644
H -2.17346    0.344999 -1.78347    -0.207277    -0.179097    0.193767  
H -3.86264   -2.39879   0.296331    0.00886334   0.316338   -0.651076  
H -5.8083    -3.5722   -0.454897   -0.146977    -0.22139     0.202222  
H -5.53376   -1.84344  -4.25509    -0.131671     0.298151   -0.792235  
H -3.68839   -0.388    -3.53351     0.287649    -0.220152    0.124027  
H -0.345758  -0.993897  2.24759     0.0607953   -0.464723    0.203722  
H  1.55098    0.299122  3.13368    -0.0452056    0.00703121 -0.787482  
36
Energy=-232.725514921 Properties=species:S:1:pos:R:3:forces:R:3
C -6.16099   -1.23455    3.00352    0.700976   0.0848996  0.164407  
N -5.59552   -0.167614   2.20213   -1.15259   -0.21077    0.496161  
C -6.31766    1.1063     2.1508     0.357442   0.0736032 -0.133787  
C -4.29715   -0.291124   1.76927    0.880916   1.70821   -0.0808729 
C -3.85946   -1.31052    0.940004  -0.513495  -0.188627  -0.30948   
C -2.62413   -1.2714     0.339834   1.12422   -0.0360572 -0.275906  
C -1.68678   -0.284413   0.638375  -0.862203   1.34238   -0.0456498 
C -0.367423  -0.0628566  0.0311421  0.673076  -1.10946    0.471243  
C  0.0234965  0.34909   -1.17338   -0.498788  -0.816935   0.3939    
C  1.42579    0.234298  -1.60999    0.0697823  0.911496  -0.771205  
C  2.20029   -0.920319  -1.76847   -1.7022    -0.916758   1.18868   
C  3.42488   -0.918066  -2.36126    0.318469  -0.310513  -0.193272  
C  3.94926    0.269669  -2.78322   -0.210448   0.259672  -0.479082  
N  5.17507    0.276835  -3.51503    0.242536  -0.0287404 -0.441298  
O  5.26615   -0.329625  -4.56023   -0.441505  -0.258803   0.182759  
O  6.06356    0.927239  -3.0393     0.87095    0.721153   0.457982  
C  3.23628    1.45168   -2.61799    1.07844   -0.467987  -0.362946  
C  1.98967    1.42916   -2.08378   -0.726246   0.13662    0.0275267 
C -2.0829     0.711082   1.55652   -0.378338  -0.81581    0.0559313 
C -3.35947    0.737408   2.07275   -0.101888  -0.444203   0.660519  
H -6.56452   -0.793462   3.914     -0.2267    -0.162523   0.1065    
H -5.36765   -1.93632    3.29493   -0.0546977  0.22533   -0.0404464 
H -6.90664   -1.82859    2.49627   -0.512001   0.0175252 -0.284178  
H -7.26677    1.11768    2.74144    0.919274  -0.328466  -0.538509  
H -5.68849    1.94379    2.48075   -0.123173  -0.167513   0.300703  
H -6.51942    1.34244    1.09333   -0.332664  -0.192212   0.206491  
H -4.54268   -2.09058    0.636259  -0.042247  -0.0852533  0.202025  
H -2.34273   -2.059     -0.350809  -0.0587631  0.0666782  0.0164625 
H  0.42543   -0.332711   0.743352  -0.045383  -0.0784783 -0.293602  
H -0.720539   0.761704  -1.85972    0.436057  -0.239041  -0.00324769
H  1.83255   -1.90809   -1.44278   -0.119382   0.702772  -0.0509868 
H  3.96682   -1.82707   -2.52221    0.113204  -0.312646  -0.00987802
H  3.71505    2.32424   -2.97902    0.08675    0.860035  -0.209112  
H  1.40982    2.34604   -2.12472    0.0146589 -0.176376   0.339619  
H -1.33757    1.38835    1.91211    0.165698   0.514399  -0.00834503
H -3.60134    1.45653    2.87408    0.0502795 -0.2776    -0.739099  
36
Energy=-232.410501428 Properties=species:S:1:pos:R:3:forces:R:3
C -6.01906  -0.021137   3.40097     0.640329   -0.0716095 -0.0979768 
N -5.34903   0.915254   2.5209     -0.37797     0.29499    0.334769  
C -5.59849   2.34712    2.70554    -0.00831043 -0.250707  -0.00513255
C -4.29556   0.463753   1.76278     1.27468     1.3134    -0.119709  
C -4.4095   -0.535374   0.810322   -0.46967     0.0257357 -0.454576  
C -3.40162  -0.794483  -0.0867995   1.04229    -0.571959  -0.778575  
C -2.15777  -0.171804  -0.00326226  2.36423     1.30317    1.88755   
C -0.830523 -0.301062  -0.675726   -2.50501    -2.25795   -2.03302   
C  0.467969 -0.137382  -0.429704    0.977726    1.93736   -0.200777  
C  1.54986  -0.113831  -1.49961    -0.952997   -1.92594    1.48229   
C  2.8189    0.46357   -1.38022    -0.834002    1.2755     1.47667   
C  3.89188   0.0573375 -2.11146     0.380421    0.425587  -0.208385  
C  3.71996  -0.928765  -3.03979    -0.223015   -1.07354   -0.305456  
N  4.84946  -1.46592   -3.72845    -0.267916   -0.248976  -0.271933  
O  4.93919  -2.65662   -3.93514    -0.428495   -0.15568    0.185829  
O  5.65608  -0.659712  -4.10017     1.07419     0.86329   -0.275161  
C  2.47144  -1.51211   -3.2234      0.861263    0.0494057 -0.275596  
C  1.42361  -1.14387   -2.44471    -0.635288    0.0386838  0.0922419 
C -1.9924    0.781956   1.02334    -1.23983    -0.256411   0.682231  
C -3.03709   1.12513    1.85259    -0.042185   -0.189669   0.642351  
H -5.99155   0.386449   4.41067    -0.239467   -0.047434   0.171948  
H -5.47228  -0.973887   3.40983     0.0242128   0.273775  -0.0311162 
H -7.02943  -0.265216   3.10812    -0.512337    0.251496  -0.112746  
H -5.55042   2.67514    3.7732     -0.0763738  -0.343569  -0.684904  
H -4.91826   2.97465    2.11426     0.13922    -0.491391   0.25881   
H -6.58847   2.57367    2.27738    -0.0190545  -0.0999785  0.45789   
H -5.35546  -1.03667    0.663969   -0.00104095 -0.0832994  0.175623  
H -3.55352  -1.54375   -0.856219   -0.041143   -0.01385    0.0489689 
H -1.096    -0.824276  -1.60548     0.548072    0.439321  -0.460556  
H  0.778358  0.246726   0.545498    0.109671    0.0240775 -0.305785  
H  3.01817   1.26749   -0.651519   -0.419999   -0.503812  -0.227151  
H  4.86371   0.477724  -1.95427     0.277674    0.173585   0.0531667 
H  2.42989  -2.27219   -3.95925    -0.320216   -0.69513   -0.434403  
H  0.516673 -1.73685   -2.51103     0.0580373   0.32746   -0.0239618 
H -1.00975   1.16134    1.19976     0.13177     0.418061   0.0550966 
H -2.84466   1.78484    2.71601    -0.289461   -0.15398   -0.698516  
36
Energy=-232.278246534 Properties=species:S:1:pos:R:3:forces:R:3
C  0.265908   5.03957   2.80207    1.22633    0.194971   0.564239 
N  0.835164   3.73684   2.51593    0.210213   0.813342   0.490241 
C  1.97495    3.25855   3.30314   -0.396728  -0.456005  -0.113486 
C  0.089801   2.90209   1.71842    0.249453  -1.91743    0.558835 
C -0.253878   3.19773   0.409643   0.373761   0.278389  -0.305304 
C -0.789879   2.2487   -0.426915  -0.983298  -0.812954  -0.801412 
C -1.15125    0.981409  0.0261532  0.685745  -2.30358    1.93501  
C -1.72321   -0.252143 -0.586427  -1.50633    2.05269   -2.33691  
C -1.6367    -1.57789  -0.495204   1.29905   -1.0922     1.51522  
C -2.21851   -2.70311  -1.25289   -0.890768   1.3817    -0.925534 
C -3.51407   -2.50069  -1.74143   -0.379029   1.19167    0.729086 
C -4.11802   -3.34707  -2.61887   -0.596311  -0.103415  -0.265209 
C -3.45267   -4.47285  -3.01087    0.77131    0.0233288 -0.33864  
N -4.01263   -5.30683  -4.0254     0.0580055 -0.409597  -0.615425 
O -3.73459   -5.12872  -5.19138    0.225589   0.405354   0.267128 
O -4.73411   -6.18233  -3.63584   -0.761528  -0.789318   0.372081 
C -2.1766    -4.73984  -2.52801   -0.986931  -0.217661  -0.696145 
C -1.559     -3.8572   -1.70373    0.903325   0.977901   0.982198 
C -0.895367   0.695253  1.38393    0.402851   1.21209    0.300741 
C -0.255064   1.60502   2.19581   -0.439157   0.438187   0.463736 
H  0.698476   5.75757   2.10656   -0.20511    0.408152  -0.094017 
H  0.577394   5.32637   3.81572   -0.0173954  0.0593607 -0.148571 
H -0.812446   5.09716   2.79899   -0.247539  -0.342984  -0.332451 
H  2.61032    4.06751   3.74095   -0.780493  -0.51095   -0.661763 
H  1.64989    2.5906    4.11202   -0.03472    0.260973   0.291291 
H  2.57987    2.60013   2.65874    0.0102216  0.48361    0.0246999
H  0.0270493  4.14808  -0.0210102 -0.113802   0.0941996  0.118027 
H -0.988719   2.50316  -1.46238    0.0805983  0.0171735  0.0297062
H -2.44682    0.147936 -1.311      0.10195   -0.559898  -0.58128  
H -1.03871   -2.01599   0.308147   0.534963   0.340349  -0.0922117
H -4.10323   -1.61247  -1.45688    0.616689  -0.428963   0.030264 
H -5.08671   -3.13324  -3.02113   -0.334478   0.103189  -0.084527 
H -1.73258   -5.63078  -2.88856    0.694513  -0.546087  -0.09535  
H -0.509111  -4.02554  -1.48476   -0.180383   0.0651308  0.312271 
H -1.2957    -0.208477  1.78848    0.140728  -0.371035   0.234774 
H -0.174956   1.39874   3.27691    0.268707   0.0603152 -0.731323 
36
Energy=-232.53744397 Properties=species:S:1:pos:R:3:forces:R:3
C -6.84614   1.89716   0.279314    0.379536    0.522562  -0.856092 
N -5.5154    2.28137   0.706985   -0.45766     0.622765   0.697537 
C -5.35468   3.24697   1.79759    -0.609785   -0.264075   0.0327467
C -4.45954   1.49282   0.317412    1.32489    -0.234848   1.28553  
C -4.08916   1.30609  -1.00409    -0.0798358   0.427342  -0.318826 
C -2.89775   0.710774 -1.34164     1.02643    -1.02253   -0.419147 
C -2.0618    0.133851 -0.387581    1.01223     0.456064   2.63921  
C -0.731227 -0.534373 -0.415374   -0.65677    -1.25735   -2.88861  
C  0.432373 -0.508174  0.231734    0.468699    1.28786    1.82909  
C  1.7457   -1.15275   0.0281605  -1.019      -0.859508  -1.40302  
C  1.70433  -2.46469  -0.456807   -1.30705    -0.463066   0.105971 
C  2.80793  -3.13169  -0.890601   -0.0444865  -0.67508   -0.0974642
C  4.02326  -2.5151   -0.809886    0.866044    0.852087  -0.192158 
N  5.17998  -3.13349  -1.374       0.196175    0.251054   0.427025 
O  6.13794  -2.46856  -1.70373    -0.121833    0.442559   0.051045 
O  5.13549  -4.32935  -1.45594     0.0281204  -1.39525   -0.311175 
C  4.12501  -1.22453  -0.303033    0.246999   -0.756696  -0.417914 
C  3.01058  -0.545532  0.067001   -1.09137     1.02531    0.45174  
C -2.47219   0.231281  0.958898   -1.06779     0.519405  -0.296129 
C -3.60868   0.925844  1.30928    -0.664644   -0.44513    0.0793643
H -6.84618   0.84636  -0.00737298 -0.101556   -0.0188364  0.142079 
H -7.10361   2.48682  -0.611075   -0.179275   -0.0641125 -0.149722 
H -7.62196   2.10258   1.00188     0.0536068  -0.116507   0.458347 
H -5.04056   2.78728   2.76703    -0.311552    0.31278   -0.626953 
H -4.66338   4.06561   1.55666     0.224748   -0.502416  -0.195035 
H -6.32405   3.7591    1.91056     0.245586   -0.394683   0.225    
H -4.6698    1.75613  -1.79648    -0.154257   -0.108697   0.040511 
H -2.61633   0.638047 -2.38662    -0.0176406   0.0840862  0.0384531
H -0.822383 -1.25479  -1.24082     0.710361    0.0894875 -0.279206 
H  0.517818  0.086814  1.14474    -0.271763    0.576629  -0.232962 
H  0.752771 -3.01648  -0.540896    0.395859    0.614695   0.170952 
H  2.73508  -4.11281  -1.31249    -0.00913009 -0.327931  -0.121822 
H  5.10377  -0.821398 -0.28228     0.595676    0.614856   0.0759633
H  3.12013   0.509013  0.300419   -0.207277   -0.156361   0.278954 
H -1.92869  -0.327589  1.68892     0.24769     0.0610151  0.410948 
H -3.96439   0.88463   2.35308     0.350024    0.302521  -0.634239 
36
Energy=-232.29930388 Properties=species:S:1:pos:R:3:forces:R:3
C -5.19912  -1.38197   -4.16163  -1.38304     0.13198     0.413838 
N -5.13166  -0.755826  -2.85549   0.117131    0.667562   -0.476895 
C -6.34212  -0.495529  -2.06999   0.0741382  -1.07168    -0.0865494
C -3.88824  -0.660743  -2.2782    0.00820985 -0.174544    1.95089  
C -2.83624   0.0465456 -2.83629  -0.134175    0.437552   -0.252292 
C -1.69193   0.317094  -2.12555   1.38165    -0.111861    0.542593 
C -1.46111  -0.220891  -0.860968 -1.56245    -0.491788    2.10302  
C -0.377616 -0.0541944  0.140326  2.10594     0.0525816  -2.03432  
C -0.226943  0.438851   1.36817  -0.331863    2.28072     1.13177  
C  0.988061  1.03047    2.08086  -0.418645   -3.03896    -1.00463  
C  1.05772   0.958982   3.47662  -1.83234     0.127468    0.313403 
C  2.23184   0.97476    4.1638   -0.250006    0.244727    0.545067 
C  3.3989    1.11221    3.46895   0.537288   -0.0325411  -0.0597089
N  4.64573   1.01994    4.15814  -0.334054   -0.100513    0.195819 
O  4.66274   0.763391   5.34239  -0.346279    0.00828019  0.205395 
O  5.63165   1.18226    3.49453   1.23026     0.21883    -0.619147 
C  3.38369   1.22266    2.08318   0.445833    0.195759    0.780401 
C  2.2125    1.14162    1.40371  -0.638155   -0.110209   -0.808354 
C -2.48493  -1.0243    -0.315772 -0.46855     0.111991   -0.968011 
C -3.67895  -1.20418   -0.978158 -0.108083   -0.665245   -0.490037 
H -5.73028  -0.701769  -4.82614   0.027814   -0.0365233  -0.431043 
H -5.79772  -2.29886   -4.07341  -0.0922002  -0.0666846  -0.0973736
H -4.25636  -1.68704   -4.59094   0.339187    0.373352    0.291825 
H -6.26779   0.338372  -1.32912   0.378324   -0.749388   -0.790578 
H -7.22109  -0.323502  -2.70554   0.513577    0.26843    -0.188317 
H -6.57981  -1.44335   -1.56025  -0.18975     0.260422    0.474938 
H -2.95603   0.522914  -3.79872  -0.0245097  -0.15734    -0.0917986
H -0.916322  0.92613   -2.5772   -0.0883161   0.0281696   0.0168752
H  0.522075 -0.460156  -0.343856  0.396887    0.571083    0.152712 
H -1.11568   0.719392   1.93943  -0.132277   -0.0374561  -0.260451 
H  0.148762  0.852353   4.0926    0.302309   -0.025531   -0.634855 
H  2.25558   0.857573   5.22756  -0.00399081 -0.0280872   0.328766 
H  4.33348   1.31979    1.6256    0.584663    0.0165524  -0.633458 
H  2.26435   1.0685     0.321805 -0.248318    0.215523    0.141226 
H -2.27246  -1.56498    0.580432 -0.147412   -0.0431561   0.4829   
H -4.41039  -1.9293    -0.581974  0.291193    0.730525   -0.143612 
36
Energy=-232.626372188 Properties=species:S:1:pos:R:3:forces:R:3
C  4.58031   0.43609   -1.27922  -0.64832   -0.213486  -0.139916  
N  3.44511   1.2959    -1.01043   0.520856   0.4757     0.26147   
C  3.5855    2.73691   -1.23525   0.224626  -0.340421  -0.0431522 
C  2.20651   0.721234  -0.855406 -1.39039    0.926294  -0.703259  
C  1.90255  -0.186104   0.145978  0.364396   0.0976138  0.453277  
C  0.606829 -0.555505   0.415103 -1.05402   -0.452402   0.0475617 
C -0.459302 -0.155087  -0.387962  0.236064   1.62566   -0.164468  
C -1.89221  -0.404412  -0.186281 -1.11612   -1.44307   -0.134029  
C -2.76491   0.0133814  0.728728  0.577698   0.648782   1.96487   
C -4.12773  -0.382559   1.21065  -0.101713  -0.899428  -2.31822   
C -5.16497   0.0566721  0.3804    0.56019    1.13956   -0.651573  
C -6.42769  -0.446399   0.439411 -0.54169    0.310049  -0.299659  
C -6.71561  -1.39229    1.38076   0.0484076 -0.800826   0.852383  
N -7.99149  -2.03307    1.39499  -0.110386   0.278446   0.529458  
O -8.3879   -2.59088    2.39511   0.386092  -0.103693   0.24719   
O -8.63003  -1.93844    0.384011 -0.749615  -0.0275595 -1.07801   
C -5.73015  -1.83842    2.25404  -0.967742   0.207596  -0.27615   
C -4.45946  -1.37661    2.14443   1.63393    0.303305  -0.0541691 
C -0.153865  0.694591  -1.47225   0.577242  -0.571102   0.335762  
C  1.12724   1.15693   -1.67673   0.520595  -0.44361   -0.475251  
H  4.91714   0.624358  -2.29778   0.344004  -0.01433   -0.116441  
H  4.26721  -0.615179  -1.21937  -0.0996755  0.303166  -0.0664667 
H  5.393     0.54086   -0.575842  0.32007    0.406444   0.223253  
H  3.72677   3.00943   -2.31023   0.0179449 -0.201445   0.637328  
H  2.74486   3.318     -0.83306  -0.0908563 -0.575913  -0.263819  
H  4.44255   3.08249   -0.634631  0.0611627 -0.166467  -0.447512  
H  2.67214  -0.512978   0.830411  0.130992  -0.100359  -0.139215  
H  0.405111 -1.22156    1.24707   0.0326292  0.0830994 -0.0207345 
H -2.26972  -1.10072   -0.948724 -0.0263409 -0.0883852  0.304064  
H -2.47179   0.812171   1.41496   0.669321  -0.0651139  0.0339003 
H -4.9949    0.822127  -0.395583  0.254253  -0.459266   0.522946  
H -7.18432  -0.13288   -0.249864 -0.245429   0.110034  -0.214178  
H -6.03899  -2.57667    2.94725   0.0856616 -0.602899   0.60908   
H -3.69375  -1.87017    2.73489   0.0551948  0.341494  -0.00967117
H -0.924784  0.893563  -2.18411  -0.326652   0.387873  -0.197017  
H  1.35502   1.72246   -2.59654  -0.152377  -0.075341   0.790363  
36
Energy=-232.089100316 Properties=species:S:1:pos:R:3:forces:R:3
C -6.82336   -0.533105  -1.78452  -0.462765   1.00807    -0.531091   
N -5.65147    0.260859  -2.09845  -0.409669  -0.504788   -0.580556   
C -5.77853    1.50937   -2.85671  -0.173953   0.227044    0.977931   
C -4.48434   -0.0680485 -1.45189   1.07175    1.60957     0.327991   
C -3.86447   -1.30109   -1.56926   0.101211  -0.249241   -0.496063   
C -2.58899   -1.51388   -1.10488   1.17204   -0.483898    0.866619   
C -1.90025   -0.553956  -0.365913  0.366764   3.15622     1.18463    
C -0.567421  -0.442766   0.299191  0.132518  -3.79069    -0.608644   
C  0.277145   0.466409   0.782418  1.03453    2.09869    -0.863239   
C  1.7648     0.468989   1.10872  -1.86859   -2.10572     0.985848   
C  2.12914    0.994087   2.35356  -1.25239    1.19899     0.0667915  
C  3.28701    0.666194   2.98826   0.208284   0.34157     0.462672   
C  4.16087   -0.17919    2.36742   0.561802  -0.596695   -0.726313   
N  5.32823   -0.641095   3.04752   0.449117   0.421437   -0.260365   
O  6.39476   -0.68009    2.47348  -0.123488  -0.0826927  -0.498874   
O  5.17824   -0.933626   4.20108  -0.191547  -0.297606    1.21808    
C  3.86361   -0.701874   1.11393   0.770801   0.373367    0.679918   
C  2.67807   -0.418702   0.518746 -1.11528   -0.101609   -0.711327   
C -2.55701    0.676861  -0.154558 -1.35309   -0.333436   -0.609374   
C -3.78871    0.933093  -0.714983 -0.522037  -0.0856537   0.466113   
H -7.39321   -0.652628  -2.70504  -0.203826  -0.311746    0.000228992
H -7.44676    0.028884  -1.07577  -0.170042   0.0210311   0.0396642  
H -6.6358    -1.48836   -1.3171    0.497956  -0.113035   -0.183879   
H -5.28525    1.52245   -3.85986  -0.223881  -0.363261    0.861798   
H -6.83013    1.80164   -2.9785    0.161053  -0.47913    -0.0952659  
H -5.36717    2.3054    -2.21499   0.18987   -0.00082022 -0.546778   
H -4.32286   -2.08209   -2.15873  -0.135076  -0.0175699   0.0990936  
H -2.11584   -2.47577   -1.27038  -0.0382875  0.0196334  -0.0539299  
H -0.293715  -1.49792    0.442098  0.933892   0.0687042  -0.157685   
H -0.0230532  1.51747    0.790223 -0.272088  -0.0282509  -0.101637   
H  1.46704    1.68572    2.90153   0.113321  -0.457295   -0.527923   
H  3.50941    1.03774    3.96723   0.0433692  0.136262    0.309538   
H  4.59393   -1.35289    0.7093    0.344882  -0.562062   -0.57112    
H  2.42116   -0.975155  -0.377304 -0.115786   0.326225    0.00207797 
H -2.11516    1.36842    0.528938  0.0536298  0.414407   -0.000603559
H -4.32563    1.85589   -0.435876  0.425007  -0.456019   -0.424327   
36
Energy=-232.761354585 Properties=species:S:1:pos:R:3:forces:R:3
C -1.8641    -4.9022     3.26346   -0.348855   0.340066    1.32909  
N -2.21339   -3.49539    3.29823   -0.668455   0.00981601 -0.514178 
C -2.75419   -2.86919    4.50862    0.930581  -0.523212    0.299991 
C -1.77204   -2.7182     2.25441    0.471782   1.76244     0.388248 
C -2.13558   -2.92922    0.934658  -0.477772  -0.204172   -0.0531278
C -1.87105   -2.00101   -0.0432174  0.612149   0.705701   -0.989728 
C -1.10105   -0.86579    0.202252  -0.440422   1.20721     1.67557  
C -0.753086   0.295849  -0.645914   0.912957  -0.975625   -1.87151  
C -1.18977    1.54379   -0.805113  -1.18926    1.02684     1.1934   
C -0.873894   2.59414   -1.78531    0.951492  -1.13273    -0.514278 
C  0.352613   2.49393   -2.45146    0.763728  -1.0348      0.640402 
C  0.697895   3.29325   -3.49687    0.614047  -0.148883   -0.137003 
C -0.168886   4.27144   -3.89132   -0.195885   0.390481   -0.284281 
N  0.123068   5.04904   -5.05243    0.360756  -0.205369    0.139445 
O  1.19783    4.93318   -5.60016    0.259244  -0.221339    0.165137 
O -0.751664   5.77171   -5.44151   -0.872755   0.902278   -0.523475 
C -1.38621    4.43692   -3.24053    0.633705   0.153998   -0.647936 
C -1.74747    3.59365   -2.24137   -0.66902   -0.796055    1.00221  
C -0.640797  -0.6838     1.5236    -0.336353  -0.837105   -0.0764588
C -0.999285  -1.55355    2.5295     0.52097   -0.684687    0.158355 
H -2.72272   -5.46149    3.6327    -0.0347792 -0.346872   -0.1021   
H -1.03032   -5.07209    3.95824    0.0663101 -0.133967    0.144773 
H -1.53331   -5.28392    2.30897   -0.26886    0.390565   -0.32997  
H -2.96766   -1.77504    4.42463    0.377303  -1.09979    -0.319517 
H -3.65441   -3.37506    4.88254   -0.0652817  0.00643351 -0.556686 
H -2.01094   -3.05678    5.3005    -0.0331968  0.491544    0.208186 
H -2.76349   -3.76942    0.675157   0.120221  -0.132934    0.049976 
H -2.22594   -2.17595   -1.05313   -0.0513702  0.0187375   0.0859779
H  0.0615072 -0.0316691 -1.30762   -0.248896   0.190753   -0.341781 
H -1.89453    1.95553   -0.0780099 -0.358945  -0.478064   -0.0860599
H  1.09578    1.72702   -2.17481   -0.641758   0.37489     0.0844493
H  1.61838    3.15224   -4.02481    0.308833  -0.0100282  -0.161953 
H -1.99864    5.215     -3.61531   -0.712296   0.462689   -0.0804874
H -2.76765    3.65722   -1.87568    0.235677  -0.00144469  0.303645 
H  0.0693026  0.0935009  1.7031     0.0621949  0.46584     0.253474 
H -0.530036  -1.45041    3.52293   -0.587788   0.0667929  -0.531802 
36
Energy=-232.578564047 Properties=species:S:1:pos:R:3:forces:R:3
C -0.178679   2.90002    5.0752    0.179286  -0.322416  -0.588524 
N -1.17882    2.84815    4.0277   -0.37887    0.319276   1.17234  
C -2.27461    3.82194    4.05367   0.6269     0.296004  -0.633588 
C -0.934608   2.06773    2.9233   -0.744774   0.669302  -1.56792  
C -0.754623   0.695536   2.97917  -0.287511  -0.206217   0.482117 
C -0.749969  -0.0777722  1.84349   0.222691  -0.555932  -0.920551 
C -0.78161    0.480774   0.567207 -1.15541    0.920606   0.136711 
C -0.848734  -0.227066  -0.71484   1.04287   -0.802416  -1.087    
C -1.75237   -1.05866   -1.2299   -1.41215   -1.18454    1.16252  
C -1.82375   -2.04068   -2.35755   1.8094     1.42574   -0.859978 
C -1.94996   -1.44122   -3.61566  -0.558392   1.31209    0.304944 
C -1.72235   -2.10502   -4.78124  -0.348792   0.224208  -0.584116 
C -1.39939   -3.43051   -4.73114   0.0382459 -0.531244  -0.0629715
N -1.05111   -4.12235   -5.93038  -0.257952   0.326774  -0.260567 
O -1.45608   -3.71627   -6.99792  -0.216205   0.326934   0.0510272
O -0.332727  -5.0748    -5.80575   0.676253  -1.08475    0.092083 
C -1.29529   -4.08342   -3.50816  -0.0369991  0.0593357 -1.05035  
C -1.4617    -3.39678   -2.35025  -0.0100019  0.687393   1.48606  
C -0.868699   1.88703    0.491103  0.405409  -0.39744    0.66184  
C -0.987432   2.65643    1.6272    0.722614   0.169449   0.313062 
H  0.224691   3.91116    5.11079   0.10895    0.159145   0.28921  
H  0.647246   2.21888    4.82889  -0.213748   0.181202  -0.113493 
H -0.535402   2.58983    6.04613  -0.386904   0.104111   0.382124 
H -3.26166    3.43419    4.40748   0.867047  -0.0351315 -0.251237 
H -2.01022    4.70565    4.6497    0.0525119 -0.410439   0.205233 
H -2.36282    4.22337    3.03104  -0.479234  -0.259799   0.274928 
H -0.756652   0.188985   3.93361   0.174345   0.095331   0.0924238
H -0.667398  -1.15551    1.93374  -0.0506105  0.0738218  0.0179525
H  0.0424645 -0.0244362 -1.32589  -0.0800459 -0.260705   0.116196 
H -2.71432   -1.17547   -0.724019  0.154945   0.137769   0.650248 
H -2.21338   -0.375086  -3.72035   0.2026    -0.573747   0.428975 
H -1.76814   -1.60298   -5.72557  -0.0255453  0.14966   -0.317501 
H -1.03513   -5.10828   -3.562     0.24007   -0.766874   0.308936 
H -1.21133   -3.90601   -1.42475  -0.308161   0.17942    0.0325917
H -0.745431   2.34452   -0.466059 -0.249065   0.280492  -0.391901 
H -0.9357     3.75535    1.54093  -0.323769  -0.706417   0.0281733
36
Energy=-233.479198735 Properties=species:S:1:pos:R:3:forces:R:3
C  6.31317    2.20591   -0.696906    -0.972829    0.929781    0.166984  
N  5.90861    0.808792  -0.858616     2.37894     1.31813     0.0348272 
C  6.99965   -0.104126  -0.635754    -0.528339   -1.02249    -0.180978  
C  4.63145    0.4366    -0.668455    -1.27466    -0.472308   -0.479966  
C  3.74151    1.28228    0.000862731 -0.988729   -1.31345     0.622627  
C  2.42623    0.879339   0.216852     0.309776    1.46985     0.679095  
C  1.88021   -0.261483  -0.320003    -0.055107   -1.20194    -0.794785  
C  0.482788  -0.656336  -0.227072     0.745359    0.209455    0.115569  
C -0.362086  -0.0703146  0.629005    -0.288033    0.49029     0.408926  
C -1.77939   -0.275742   0.728592     0.535924   -0.236699   -0.663747  
C -2.45561   -0.890344  -0.329155    -0.69724    -0.256122   -0.349915  
C -3.82395   -1.11195   -0.299343     0.0972511   0.25026     0.380288  
C -4.49752   -0.560659   0.80771     -0.0478318  -1.00199    -0.0226622 
N -5.91719   -0.795984   0.987294     0.96663     0.919927    0.00518678
O -6.46104   -1.54229    0.219789    -0.478229   -0.593151   -0.451652  
O -6.45906   -0.179737   1.88051     -0.321758   -0.0951301   0.168763  
C -3.81947    0.0308952  1.87213      0.143       0.0769456  -0.694834  
C -2.45105    0.194082   1.84095     -0.873433   -0.00528249  0.505899  
C  2.76322   -1.06211   -1.06624      0.992542   -0.541003   -0.657262  
C  4.10934   -0.752061  -1.26221     -0.589088    0.464089    0.217189  
H  6.91789    2.61104   -1.53934     -0.256281   -0.736147    0.400959  
H  6.83234    2.51066    0.253269    -0.233536   -0.833589   -0.604704  
H  5.36266    2.78092   -0.683414     0.724963   -0.0267479  -0.306579  
H  6.57892   -1.12248   -0.5061       0.347889    0.497552    0.107549  
H  7.68871   -0.147813  -1.46934      0.146845    0.142781   -0.389324  
H  7.57266    0.187017   0.241437    -0.00760574 -0.0549297   0.26533   
H  4.09006    2.1061     0.583127     0.0921765   0.377915   -0.0260162 
H  1.82614    1.53687    0.856687     0.120519   -0.27138    -0.372174  
H  0.169873  -1.472     -0.881142     0.121092    0.295284    0.249092  
H -0.0593835  0.694039   1.34386      0.46909    -0.243609   -0.277068  
H -1.86495   -1.15704   -1.19361     -0.20816    -0.198216    0.0271347 
H -4.36839   -1.68875   -1.06266      0.353983    0.564852    0.43901   
H -4.42838    0.388788   2.65913     -0.294249    0.272776    0.761749  
H -1.94344    0.642229   2.69137     -0.0261135  -0.099192   -0.309557  
H  2.43719   -1.99895   -1.54086     -0.169       0.538406    0.286679  
H  4.70777   -1.36892   -1.95243     -0.235757    0.385081    0.738365  
36
Energy=-233.077617156 Properties=species:S:1:pos:R:3:forces:R:3
C  2.43946    5.43295   0.723959   0.926815   -0.327847  -0.510255 
N  1.67262    4.59442   1.64681    0.768415    2.30961    0.152396 
C  0.827026   5.35377   2.53119   -0.582884    0.121421  -0.297792 
C  1.36968    3.3294    1.3095     0.0378914  -1.60381    0.188587 
C  1.49983    2.90118  -0.0152026 -1.17584    -0.961569   0.210266 
C  1.1598     1.59622  -0.362282   0.533397    0.714814  -1.19353  
C  0.83174    0.624718  0.552256  -0.0721613  -0.139738   1.07471  
C  0.635438  -0.784604  0.245032  -0.272315    0.0983417 -0.52744  
C  1.10828   -1.35731  -0.867859   0.677602    1.09728    0.0947705
C  1.14596   -2.74789  -1.2344    -1.2331     -0.754968   0.472656 
C -0.0298497 -3.26775  -1.78307   -0.162572   -0.440922  -0.0699677
C -0.150083  -4.60271  -2.13773    0.496981   -0.46151    0.274062 
C  0.943674  -5.41782  -1.78777    0.0189764   0.407714  -0.729757 
N  0.97814   -6.82074  -2.15451   -1.12917     0.394016   0.219987 
O  1.85433   -7.18051  -2.89253    0.612286   -0.218017  -0.168185 
O  0.0745838 -7.5137   -1.73665    0.050605   -0.0708291 -0.0164432
C  2.12376   -4.89423  -1.26248   -0.803294   -0.0265546 -0.139134 
C  2.2363    -3.55287  -0.965389   0.335339   -0.333754  -0.212041 
C  0.789151   1.0454    1.89345   -0.114975    0.52807    1.0286   
C  1.05016    2.35379   2.30156    0.23145    -0.339377  -0.735409 
H  2.76554    6.39968   1.16961   -0.510138   -0.784519  -0.0156992
H  2.02707    5.66675  -0.296099  -0.287712   -0.179243   0.987867 
H  3.36321    4.85156   0.516668  -0.26694     0.349671   0.0270388
H -0.0293968  5.73108   1.93533    0.15242     0.222031   0.382112 
H  0.416467   4.76901   3.34425    0.0439313  -0.325451   0.0258236
H  1.37771    6.1802    2.97429    0.0224129   0.0838007 -0.109128 
H  1.59574    3.59883  -0.817258   0.373562    0.26441   -0.130684 
H  1.16631    1.37224  -1.43542    0.0205201  -0.0848949  0.437392 
H  0.0314913 -1.33633   0.967444   0.458238   -0.0730612 -0.171822 
H  1.65008   -0.812828 -1.64044    0.0293721   0.551194   0.431518 
H -0.860202  -2.58457  -1.88822   -0.00657779 -0.076233  -0.246206 
H -1.01825   -5.01965  -2.67087    0.501139    0.27959    0.536622 
H  2.88566   -5.59898  -1.05987    0.795759   -0.333726   0.177614 
H  3.17334   -3.16575  -0.573198  -0.357375    0.0353891 -0.0126371
H  0.536429   0.354527  2.7108     0.158324    0.0565719 -0.611066 
H  1.10826    2.57902   3.37902   -0.270381    0.0220994 -0.82483  
36
Energy=-232.661860122 Properties=species:S:1:pos:R:3:forces:R:3
C  6.00787  -1.15612    2.85781   0.128003  -1.23369    0.904815 
N  5.54375  -1.37       1.4843    2.01248    0.919766   0.983963 
C  6.34497  -2.27934    0.706695 -0.514541  -0.351345  -0.323399 
C  4.25298  -1.1418     1.18826  -1.18942    0.958344  -0.800534 
C  3.29297  -1.09526    2.20382  -1.05669   -0.667282  -1.05728  
C  1.95352  -0.883794   1.88736  -0.228385  -0.205245   1.3294   
C  1.50886  -0.564733   0.627085  0.959838   1.01204   -1.43615  
C  0.186167 -0.105797   0.208879 -0.587602  -0.262111   0.435965 
C -0.098648  0.977228  -0.523268  1.6384    -0.588717  -0.0689845
C -1.34329   1.35754   -1.13784  -1.2067    -0.210108   0.893454 
C -2.11699   2.28044   -0.428303 -0.387307   0.150762  -0.0540452
C -3.36585   2.68939   -0.870439 -0.242699  -0.316366  -0.657682 
C -3.85022   2.01573   -2.00831   0.717514   0.706884   0.020788 
N -5.10978   2.39584   -2.61866  -0.378972  -0.315783   0.945197 
O -5.11657   3.38523   -3.29899   0.0495353  0.37769   -0.389718 
O -6.0768    1.71566   -2.34766   0.118256  -0.0085795 -0.204327 
C -3.06858   1.11334   -2.72761  -0.460229   0.397004   0.713707 
C -1.80834   0.76104   -2.29418  -0.152525   0.0673573 -0.363061 
C  2.49737  -0.528051  -0.372455  1.16982    0.0100441 -0.627425 
C  3.84558  -0.798431  -0.136204 -0.469054   0.056188   0.554516 
H  5.40213  -0.473318   3.49529   0.325711  -0.285624  -0.998576 
H  7.08671  -0.882149   3.01998  -0.941439   0.0149671 -0.90887  
H  5.9155   -2.17019    3.30213   0.137057   0.328037   0.552044 
H  5.67245  -3.05235    0.281204  0.433536   0.143609   0.193294 
H  6.84746  -1.80168   -0.124523  0.153991   0.324246  -0.264679 
H  7.11163  -2.73894    1.32602  -0.121858  -0.110462   0.0571737
H  3.49862  -1.47488    3.17994   0.23532    0.162899   0.35576  
H  1.2462   -0.987049   2.71855   0.0875635  0.226733  -0.356664 
H -0.593881 -0.764283   0.594828 -0.263809   0.323214  -0.314097 
H  0.653174  1.69092   -0.858352  0.528651  -0.366578   0.342026 
H -1.70992   2.63892    0.506078 -0.0508065  0.216659  -0.0776102
H -3.95128   3.49232   -0.396773  0.365211  -0.67364   -0.180157 
H -3.52973   0.686424  -3.57809  -0.0915537 -0.457678  -0.765294 
H -1.21139   0.0687142 -2.88244  -0.0778979  0.138963   0.320684 
H  2.25716  -0.28582   -1.41785  -0.205532  -0.0146002  0.631829 
H  4.57564  -0.638291  -0.946382 -0.433882  -0.467599   0.61394  
36
Energy=-232.996418573 Properties=species:S:1:pos:R:3:forces:R:3
C -3.95834   0.634121   -2.53623  -1.26119   -0.515161  -0.527666 
N -2.68142  -0.00896815 -2.86     -1.30014    0.766204   0.143131 
C -2.44366  -0.272491   -4.25575  -0.898239   0.0687429 -0.287323 
C -1.65452   0.191278   -2.01668   1.27446   -0.577319   1.06948  
C -1.70617   1.22184    -1.07305   1.7201     0.195068  -0.0635965
C -0.62779   1.43973    -0.21946  -0.796961   1.12454    0.512738 
C  0.458637  0.602922   -0.134338  0.925986  -2.1434    -0.22222  
C  1.56168   0.58126     0.824648 -0.70224    1.13844    0.046502 
C  2.45163  -0.400619    1.00906  -0.0965199 -0.808942  -0.695108 
C  3.65665  -0.396358    1.7912   -0.578829   1.0973     0.544086 
C  3.63112   0.314884    2.99425   0.467822   0.359677   0.534942 
C  4.73841   0.398416    3.82449   0.347929  -0.322835  -0.31431  
C  5.91907  -0.171141    3.30988  -0.502022  -0.120587   0.517723 
N  7.12831  -0.186251    4.11086  -0.797531  -0.429726   0.131275 
O  8.14984   0.207498    3.61767   0.508258   0.211255  -0.312446 
O  7.01493  -0.663072    5.22037   0.0453022  0.210523   0.192607 
C  5.93721  -0.899718    2.1218   -0.119847   0.805252   0.370555 
C  4.80844  -1.0108      1.3384    0.467762  -0.469693   0.21583  
C  0.458774 -0.481983   -1.02908  -0.613496  -1.01328   -1.32983  
C -0.555732 -0.718225   -1.95727   0.0627183  0.447661   0.631469 
H -4.20777   1.50012    -3.18994   0.363592  -0.322066   0.324388 
H -4.21373   0.936204   -1.48324   1.01672   -0.515129  -0.960754 
H -4.69205  -0.165241   -2.77491  -0.0586645  0.460883   0.0317031
H -3.33946   0.0723252  -4.81209   0.496858  -0.43557    0.13057  
H -1.59385   0.266136   -4.65486   0.336099   0.272628   0.0849725
H -2.26732  -1.3307     -4.43374  -0.169177  -0.174684  -0.0470209
H -2.41932   2.01198    -1.15242  -0.403778   0.0364649  0.0838556
H -0.687862  2.34036     0.402714  0.130412  -0.387379  -0.0170123
H  1.59483   1.50739     1.40103   0.403465  -0.188302   0.0193374
H  2.39856  -1.36306     0.501357 -0.368566   0.355185  -0.336022 
H  2.71223   0.82982     3.23461   0.0473417 -0.162136   0.250623 
H  4.72078   0.855163    4.82591   0.0286831 -0.168257  -0.765503 
H  6.87612  -1.30061     1.84621   0.632225  -0.449453  -0.426116 
H  4.84348  -1.59949     0.425205 -0.129649   0.218494   0.197236 
H  1.27776  -1.21545    -1.05198  -0.46537    0.561485   0.143178 
H -0.539983 -1.65082    -2.54468  -0.0135213  0.874119   0.128719 
36
Energy=-232.8192758 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76805   1.3595    -0.651297   1.19827    1.29682    -0.53657   
N  5.60863   2.05326   -0.080852   1.86263   -0.587261    0.246728  
C  5.63389   3.4924    -0.125673  -0.0290835  0.0261566  -0.625199  
C  4.44756   1.37802   -0.0388576 -1.48472   -0.698203    0.936392  
C  4.26323   0.240153  -0.830342  -1.59055    0.385039   -0.00633224
C  3.04842  -0.439827  -0.800887   0.567379  -0.972242   -0.762262  
C  2.03491  -0.152618   0.0812311 -0.27194    1.31122     1.41856   
C  0.766876 -0.837279   0.314258   0.184867  -0.515659   -0.636113  
C -0.436131 -0.25436    0.258747   0.105167   0.900892   -0.0465937 
C -1.73138  -0.874342   0.251629   0.685656  -0.900471    0.328693  
C -1.81934  -2.20633    0.666237  -0.467073  -0.562982   -0.019229  
C -3.02382  -2.89265    0.689957  -0.430906   0.356928   -0.346932  
C -4.12181  -2.19746    0.147463   0.351427   0.168833    0.830141  
N -5.45417  -2.76995    0.173617   0.542241  -0.805481   -0.469297  
O -6.13032  -2.55076    1.14139   -0.358427   0.25019     0.3688    
O -5.76298  -3.47926   -0.760588  -0.0659972  0.163861    0.0511513 
C -4.03752  -0.862294  -0.243575   0.269516  -0.831218   -0.0239582 
C -2.83691  -0.185836  -0.209832  -0.625029   0.107505    0.100519  
C  2.2666    0.941041   0.934348   0.548623   1.26404     0.517129  
C  3.43196   1.70776    0.908722  -0.114878  -0.765882   -0.325186  
H  6.61093   0.896221  -1.6514    -0.0389314  0.388316    0.623071  
H  7.35032   0.618899  -0.0367013 -1.2587     0.565788   -0.0279268 
H  7.47462   2.20381   -0.800237   0.0440277 -0.651221   -0.195723  
H  5.41398   3.80007   -1.16867    0.235096   0.255703    0.279642  
H  4.88926   3.95747    0.507434  -0.217826  -0.240416    0.169711  
H  6.60454   3.8698     0.187354   0.064214   0.00711682 -0.0750594 
H  4.91244   0.0222854 -1.64904    0.306994  -0.24096     0.018353  
H  2.93429  -1.24226   -1.53908   -0.112543   0.160427    0.380945  
H  0.883187 -1.90684    0.497398  -0.210564   0.155272   -0.347068  
H -0.578882  0.820313   0.15115    0.756229  -0.0227228  -0.228531  
H -0.893558 -2.69262    0.937762  -0.271829  -0.0869514   0.26388   
H -3.14623  -3.90179    1.11238    0.172618   0.627997   -0.436754  
H -4.93215  -0.437686  -0.614465  -0.582515   0.623228   -0.275372  
H -2.80072   0.860315  -0.503048   0.130009  -0.290895    0.052454  
H  1.5249    1.26335    1.67949    0.197651  -0.485505   -0.423264  
H  3.58679   2.47597    1.6839    -0.0911019 -0.357269   -0.778791  
36
Energy=-233.050644733 Properties=species:S:1:pos:R:3:forces:R:3
C -3.08555    3.28131   -2.29022    0.832077   1.0128     -0.578624   
N -2.7        1.87264   -2.18846   -2.01602    0.776599   -0.922863   
C -3.32956    1.02537   -3.16812   -0.929398  -0.337143    0.604407   
C -1.5276     1.52238   -1.63292    0.84027   -0.369916    1.11112    
C -0.506542   2.46605   -1.48431    1.29811   -1.31026     0.000103442
C  0.714778   2.08996   -0.931198   0.378174   1.43386    -0.257989   
C  0.951194   0.857757  -0.371189  -0.685035  -1.95545     1.059      
C  2.09154    0.372573   0.404023   0.0689729  1.28281    -0.949214   
C  2.19226   -0.800164   1.04014   -0.364233  -0.407464   -0.0377543  
C  3.36699   -1.35375    1.65207    0.0195355  0.683613   -0.497199   
C  4.62738   -0.899969   1.25293    0.672563   0.0104599   0.0315515  
C  5.79843   -1.40172    1.79996   -0.28792   -0.49437     0.135531   
C  5.632     -2.48424    2.68519    0.380452   0.879268    0.236797   
N  6.78546   -3.04007    3.36633   -1.02764   -0.0046718   0.00962947 
O  7.75511   -3.3145     2.71345    0.704186   0.0602955  -0.386141   
O  6.6573    -3.22743    4.55784    0.123948  -0.071921    0.145427   
C  4.37459   -2.91981    3.09977    0.363043   0.242269   -0.522402   
C  3.22358   -2.36931    2.57797    0.458324  -0.54228     0.64854    
C -0.114392  -0.0566862 -0.447988  -1.68234   -0.577584   -0.546036   
C -1.33904    0.232662  -1.05056    0.604875   0.394754    0.264434   
H -3.50938    3.73946   -1.36828    0.222278  -0.772508   -0.383821   
H -3.75711    3.58066   -3.14149    0.455466  -0.963177    0.777639   
H -2.13134    3.81106   -2.49792   -0.815378   0.299673    0.0485299  
H -4.40201    0.940915  -2.89684    0.35653   -0.252131   -0.230742   
H -3.28532    1.43804   -4.16779    0.152986   0.306352   -0.31871    
H -2.86607    0.0422893 -3.20423   -0.0550742 -0.00150678  0.190187   
H -0.52566    3.39266   -2.01368   -0.0273511  0.368763    0.155867   
H  1.50576    2.84831   -0.964256  -0.157166  -0.315938    0.202963   
H  2.90633    1.0986     0.397458   0.0747636 -0.344563    0.193453   
H  1.37053   -1.51039    1.12503   -0.0489152  0.457513   -0.145877   
H  4.65028   -0.158205   0.467727   0.191516   0.0919968   0.183737   
H  6.7982    -0.991881   1.58956   -0.690115  -0.394783   -0.0235573  
H  4.37327   -3.7256     3.78455   -0.243468  -0.568099    0.620299   
H  2.25483   -2.71393    2.93078    0.209271   0.132225   -0.222917   
H -0.0381009 -1.073     -0.0350453  0.0578329  0.729469   -0.205904   
H -2.16263   -0.495551  -0.970353   0.56488    0.521043   -0.389471   
36
Energy=-233.021844012 Properties=species:S:1:pos:R:3:forces:R:3
C -1.73767    0.0282449    4.95857  -1.17192      0.0569987    0.876457 
N -1.74858    0.859096     3.75056  -0.546408    -1.03253      1.63081  
C -2.36065    2.15441      3.89576  -0.332893     0.000683839 -0.828848 
C -0.776888   0.645293     2.84728   0.568107    -0.244988    -1.7089   
C  0.366891  -0.078415     3.19824   0.868793     0.937314    -1.04318  
C  1.3813    -0.274257     2.26464   0.716955    -0.621768     1.07471  
C  1.27747    0.0776918    0.940565 -1.41121      0.242672    -1.6854   
C  2.15375   -0.245714    -0.183711  0.680354    -0.115199     1.04707  
C  1.80029   -0.418463    -1.46251  -1.08725      0.249214    -0.0678182
C  2.63828   -0.56808     -2.61955   0.949286    -0.175506     0.931319 
C  3.8719    -1.19988     -2.43834   0.648316    -0.0637518   -0.315514 
C  4.76352   -1.38882     -3.48318  -0.140238     0.438194    -0.465268 
C  4.39586   -0.787606    -4.70242  -0.281041    -0.753481     0.168824 
N  5.20383   -0.960073    -5.89458   0.680324     0.095381     0.962985 
O  4.75275   -1.63878     -6.77645  -0.356633    -0.139568    -0.558329 
O  6.30664   -0.455201    -5.88251  -0.0146405    0.00089051  -0.0848415
C  3.15587   -0.178666    -4.88761   0.625073    -0.16392      0.465613 
C  2.26476   -0.0481423   -3.84403  -0.0505285   -0.14247     -0.664877 
C  0.0841453  0.727769     0.578691 -1.51406      0.620298     0.129238 
C -0.941853   1.01703      1.47882   0.649991    -0.493603     0.0534149
H -1.20715    0.483886     5.82486  -0.0785335   -0.0927796   -0.518687 
H -1.43403   -1.05424      4.92289  -0.0140003    1.2772      -0.766261 
H -2.81555   -0.000779016  5.22621   0.41983     -0.102155     0.255066 
H -2.80959    2.43522      2.92084   0.334592     0.0579455    0.516768 
H -3.15895    2.15708      4.62672  -0.138874    -0.281533     0.141471 
H -1.63315    2.8991       4.21      0.166126     0.267424    -0.0685414
H  0.616632  -0.260877     4.21978  -0.186728    -0.295429     0.31504  
H  2.29767   -0.738113     2.64797  -0.258735     0.0208789   -0.326886 
H  3.18917   -0.340727     0.147843 -0.000204262  0.0103257   -0.42162  
H  0.767195  -0.402402    -1.80796  -0.123185     0.260167     0.652083 
H  4.117     -1.50719     -1.43198   0.042759    -0.292587    -0.188192 
H  5.69047   -1.97664     -3.39944  -0.561501     0.547198     0.0271525
H  2.98127    0.217747    -5.85228  -0.434306     0.332966    -0.696421 
H  1.2967     0.4147      -4.01826   0.248595    -0.0798363    0.196355 
H -0.107952   1.05668     -0.452886  0.357119    -0.29992      0.50946  
H -1.8919     1.4256       1.09737   0.746668    -0.0247295    0.455747 
36
Energy=-233.238543181 Properties=species:S:1:pos:R:3:forces:R:3
C  4.75369    2.97829   -3.00793   0.538244    0.968613  -1.01107   
N  3.74675    2.06865   -3.56316   1.10366     0.883179   0.396908  
C  3.99966    1.58258   -4.89497  -0.301286    0.923848  -0.383719  
C  3.02966    1.33794   -2.69272  -1.56113    -0.678976   0.785365  
C  3.45597    1.19827   -1.36837  -0.640526   -1.47112    0.046522  
C  2.72158    0.418683  -0.478476  1.09999     0.666149   0.757061  
C  1.49452   -0.124478  -0.773659 -0.699347    0.131336  -0.832587  
C  0.616257  -0.786779   0.18057   0.413843   -0.07389    0.0733222 
C  0.554272  -0.456241   1.47556   0.394554    0.436071  -0.820673  
C -0.366771  -1.00468    2.43164  -0.399856   -0.0432267  0.168475  
C -1.74415   -0.822922   2.27792  -0.318145   -0.0694319  0.0160309 
C -2.6587    -1.30585    3.20136   0.39145    -0.249036   0.404682  
C -2.09768   -1.87417    4.36129  -0.344826   -0.276357  -0.496575  
N -2.95201   -2.45654    5.37872   0.0196143  -0.026357  -1.1225    
O -2.56052   -2.47441    6.51372   0.211932    0.044379   0.642812  
O -3.98735   -2.94559    4.97856  -0.268729    0.0942433  0.137696  
C -0.725753  -2.07565    4.50233  -0.561634    0.562534  -0.0772777 
C  0.160494  -1.63081    3.5448   -0.236977   -0.496216   0.676856  
C  1.03394    0.0965593 -2.08384  -0.178306    0.084925  -1.13534   
C  1.75159    0.808573  -3.0454    0.122988    0.0144442  0.847663  
H  5.78223    2.55411   -2.96681  -0.536999   -0.0407222  0.00244554
H  4.58425    3.51757   -2.03545  -0.515308   -1.09393   -0.909332  
H  4.77484    3.78862   -3.76767   0.323304   -0.139532   0.316093  
H  3.81379    2.42108   -5.59728  -0.00693748 -0.463047   0.0339884 
H  5.02574    1.26893   -5.03766   0.46347    -0.0998614  0.126503  
H  3.36593    0.73297   -5.13813  -0.137724    0.177959   0.118741  
H  4.45312    1.44366   -1.07736   0.230438    0.402461   0.0358677 
H  3.18338    0.252841   0.501869 -0.35903     0.0144599 -0.266641  
H  0.042715  -1.61861   -0.23191  -0.160815    0.38461    0.262656  
H  1.17017    0.320305   1.9278    0.159243   -0.0880573 -0.462769  
H -2.06598   -0.254751   1.41717  -0.130839   -0.185233  -0.0700246 
H -3.74957   -1.27679    3.05671   0.764725    0.156829   0.177308  
H -0.421775  -2.53223    5.40641   0.450403   -0.412463   0.639604  
H  1.22441   -1.81598    3.66938  -0.272287    0.160848  -0.152315  
H  0.0663404 -0.292641  -2.43243   0.368905    0.110853   0.507473  
H  1.27444    1.03596   -4.01268   0.573936   -0.310287   0.566754  
36
Energy=-233.265369171 Properties=species:S:1:pos:R:3:forces:R:3
C  2.81401    4.3426    -3.55077    0.988115  -0.771572   0.04002  
N  1.65962    3.99305   -2.72193    0.414122   1.81058   -1.60732  
C  0.463672   4.70461   -3.09256    0.091518   0.88109    0.631012 
C  1.58315    2.79227   -2.12351    0.0635689 -1.02815    1.17172  
C  2.41525    1.74536   -2.53184   -1.22707   -1.15963    0.420143 
C  2.31285    0.496455  -1.92459    1.02069   -0.423853  -0.943552 
C  1.5312     0.246032  -0.822714  -0.860595   0.885374   1.82416  
C  1.47454   -0.933911   0.0382002  0.220602  -0.222394  -1.22374  
C  1.10293   -0.981863   1.32261   -0.153459   0.702888  -0.529317 
C  0.898385  -2.17577    2.09397   -0.124026  -0.184463  -0.204553 
C  0.0705683 -3.19446    1.61354   -0.143245  -0.420383  -0.0535896
C -0.174424  -4.34933    2.3406     0.23238    0.194913   0.446222 
C  0.361979  -4.36429    3.64261    0.256642  -0.426594  -0.405979 
N  0.217552  -5.53415    4.48807   -0.0647779  0.295595  -1.33154  
O  0.670159  -5.49131    5.59943    0.104503  -0.0595835  0.787299 
O -0.299121  -6.50169    3.97026   -0.212896  -0.24994    0.180206 
C  1.20597   -3.35891    4.11119   -0.625666   0.0341895 -0.370774 
C  1.47496   -2.24306    3.34785    0.158198  -0.585872   0.769281 
C  0.763255   1.33186   -0.365767  -0.593956   1.54785    0.0377974
C  0.766131   2.58917   -0.970554   0.493721  -0.56392   -0.0729389
H  3.20723    5.36987   -3.37868   -0.708241  -0.524244   0.095678 
H  2.7438     4.20267   -4.66465   -0.573035   0.117661   0.850179 
H  3.61575    3.63962   -3.2388    -0.191357   0.68454   -0.116584 
H  0.628235   5.77676   -2.85956   -0.327814  -0.359952  -0.0368718
H  0.248044   4.63806   -4.15117    0.0753096 -0.155275  -0.464072 
H -0.407317   4.32761   -2.56169    0.104104   0.0670256  0.143942 
H  2.93936    1.78285   -3.46087    0.339182   0.143322  -0.158093 
H  2.90496   -0.304909  -2.38183   -0.146404   0.155013   0.361618 
H  1.78423   -1.82667   -0.507798  -0.119063  -0.149934   0.465596 
H  0.860406  -0.0979852  1.91152    0.29064    0.0782076 -0.376057 
H -0.401527  -3.02587    0.656465   0.10715   -0.207994  -0.0862468
H -0.729505  -5.21497    1.94775    0.222416   0.695801   0.343065 
H  1.56714   -3.48825    5.09661    0.462937   0.0453412  0.733364 
H  2.15068   -1.48131    3.72845   -0.245779  -0.108129  -0.220455 
H  0.0996371  1.24708    0.506962   0.461772  -0.181524  -0.477225 
H  0.225705   3.41924   -0.486874   0.209813  -0.555983  -0.622385 
36
Energy=-233.191112778 Properties=species:S:1:pos:R:3:forces:R:3
C  4.2018     1.97837   -4.27922   0.889464   0.0520897 -1.17137   
N  4.72589    1.33063   -3.07316  -0.261292   0.474395  -1.16319   
C  6.0383     1.7545    -2.65868  -0.173875   0.625705  -0.185754  
C  3.83493    0.861856  -2.18307  -0.680115  -1.24273    1.06608   
C  2.49801    1.2673    -2.24146  -0.107254  -0.164866   1.6384    
C  1.58562    0.797408  -1.30032  -0.776427   0.959395  -0.72667   
C  1.87681   -0.176572  -0.375991  1.23433   -0.839271   0.388148  
C  0.947361  -0.783838   0.565201 -0.235468   0.471325  -0.289226  
C  0.0259134 -0.0612228  1.2124    0.0914204  0.249041  -0.470301  
C -1.03715   -0.578081   2.02748  -0.0497284 -0.319769  -0.199758  
C -1.76018   -1.69892    1.60942  -0.210819  -0.326219   0.0565162 
C -2.80776   -2.21964    2.3536   -0.223094   0.505381   0.407157  
C -3.17188   -1.46668    3.48658   0.479829  -0.600204   0.155409  
N -4.2109    -1.92729    4.38783   0.0088834 -0.356525  -1.24005   
O -3.93268   -2.03142    5.55125   0.0788892  0.19888    0.71533   
O -5.26876   -2.23723    3.8818   -0.119094  -0.0273498  0.0553828 
C -2.4357    -0.363305   3.91469  -0.228685  -0.364647  -0.554388  
C -1.36552    0.104955   3.18283  -0.538649  -0.0232068  0.766366  
C  3.20405   -0.641289  -0.38385   1.19073   -0.349181  -0.326626  
C  4.18512   -0.162958  -1.25292  -0.83766    0.0460915 -0.0611616 
H  4.34268    3.08261   -4.29702  -0.0880064 -0.501804   0.275489  
H  3.15856    1.77674   -4.64833   1.04369   -0.17872    1.07915   
H  4.8564     1.56217   -5.07456  -0.225995   0.414509   0.00344622
H  5.99658    2.84988   -2.48764   0.354196  -0.238025  -0.13713   
H  6.3674     1.29981   -1.73319  -0.296989  -0.226619   0.122684  
H  6.77937    1.51427   -3.41742   0.0368085  0.125021  -0.194244  
H  2.20104    2.12077   -2.80944  -0.0655656  0.0675967 -0.411303  
H  0.590384   1.25604   -1.33219   0.243865  -0.372395   0.0787992 
H  1.04265   -1.86149    0.708848 -0.0799089  0.360898   0.0705766 
H -0.0436447  1.02386    1.14435   0.497048  -0.17711   -0.24462   
H -1.4863    -2.12539    0.655278  0.0346412 -0.225301   0.125415  
H -3.32421   -3.16084    2.11029   0.245558   0.758695   0.0301474 
H -2.7901     0.10986    4.79147  -0.0304879  0.487349   0.737544  
H -0.79627    0.956376   3.54718  -0.112355  -0.206827  -0.258336  
H  3.5512    -1.41827    0.312587 -0.506817   0.30954   -0.238675  
H  5.17049   -0.656506  -1.2747   -0.581064   0.634862   0.100762  
36
Energy=-232.821912082 Properties=species:S:1:pos:R:3:forces:R:3
C  3.98947  -1.83506  -1.55353   -0.607223   0.625199  -0.405204 
N  2.73944  -2.52004  -1.33521    1.72506   -0.896979  -2.07983  
C  2.80692  -3.94479  -1.24719   -0.663457  -1.00613    0.552031 
C  1.65179  -1.79745  -0.918213  -1.1382     0.3093     0.371692 
C  0.678225 -1.34249  -1.82475    0.0107028 -0.674413  -0.921499 
C -0.421514 -0.610362 -1.43838    0.298213  -0.417404   0.493668 
C -0.57013  -0.432143 -0.043201  -1.92613    1.6561    -1.10698  
C -1.68142   0.359702  0.48662   -0.885893  -0.305512  -0.685953 
C -2.52971   1.18722  -0.184187   1.86208   -0.865055  -0.40628  
C -3.69231   1.75273   0.387494  -1.16329    0.60545    0.974569 
C -4.36138   1.14929   1.48968    0.529271   0.630745  -0.181746 
C -5.42658   1.78387   2.07338   -0.949136   0.464859   0.459101 
C -5.95408   2.98751   1.53511    0.490414  -0.587938   0.144128 
N -7.10563   3.59296   2.17007    0.149234   0.13876   -0.992418 
O -7.44387   3.24278   3.2817     0.225298  -0.0024679 -0.244561 
O -7.68192   4.42545   1.48319   -0.0070003 -0.111588   0.500882 
C -5.3587    3.55809   0.394685   0.830066  -0.853945   0.645779 
C -4.1979    2.97148  -0.101915  -0.328272  -0.429619  -0.600028 
C  0.314826 -0.939456  0.862136   0.640047  -0.3516     0.0317317
C  1.45588  -1.57684   0.439722   0.334777   0.532195  -0.0176061
H  4.11563  -1.12049  -0.76526    0.47974    0.50953    0.658015 
H  3.92588  -1.26394  -2.4771     0.010807   0.295368  -0.426648 
H  4.86564  -2.45065  -1.65442   -0.0198372 -0.548698   0.295606 
H  3.63079  -4.46004  -1.78893   -0.656868   0.849616   0.0253115
H  2.92064  -4.16838  -0.207552   0.616068  -0.698085   1.26275  
H  1.84837  -4.45845  -1.44996    0.226594   0.473311  -0.686946 
H  0.741167 -1.64976  -2.88285    0.307062   0.286922   0.6063   
H -1.15403  -0.310953 -2.20258    0.395946   0.0318554  0.774801 
H -1.94575   0.143196  1.50654    0.17999   -0.0231454  0.312694 
H -2.2358    1.50004  -1.19112   -0.289928  -0.0671702  0.300947 
H -3.95074   0.25434   1.93734   -0.2427    -0.0108883 -0.168301 
H -5.93177   1.37259   2.97555    0.450649   0.311651  -0.800381 
H -5.67362   4.46471  -0.0624681 -0.513038   0.421687   0.048429 
H -3.69634   3.37329  -0.994573  -0.341726   0.0530343  0.583037 
H  0.113792 -0.849411  1.89936   -0.0649431  0.251911   0.715957 
H  2.24057  -1.73479   1.16152    0.0356279 -0.596854  -0.0330547
36
Energy=-232.325612168 Properties=species:S:1:pos:R:3:forces:R:3
C  3.32871  -3.27791  -0.838963   -0.0103731  -0.879862   0.756332  
N  2.70568  -2.86279   0.394427    0.790962   -2.39811   -0.876378  
C  3.43164  -3.07088   1.60767     0.121637    0.553459   1.06489   
C  1.6369   -2.01009   0.29638    -1.05861     0.958711   0.469675  
C  0.312764 -2.48005   0.345912    0.0709069  -1.00898    0.592436  
C -0.781038 -1.65056   0.244615    0.659348    0.358057   0.205512  
C -0.489101 -0.267612  0.193701   -2.58071    -0.604756  -0.717236  
C -1.58304   0.686171 -0.00691669 -1.35067    -0.213911   0.42747   
C -2.81783   0.513387 -0.554464    3.41184    -1.08757   -0.442717  
C -3.77891   1.55997  -0.546909   -2.25218     1.51365   -0.0955314 
C -3.95483   2.57513  -1.5293      0.135889   -1.30125    0.500087  
C -5.03357   3.41722  -1.45651    -1.25818     1.04028    0.372859  
C -5.93094   3.37378  -0.356709    0.747795   -1.04412   -0.138938  
N -7.04288   4.29903  -0.29292     0.176936    0.862129   0.11252   
O -8.08467   4.04641  -0.861788    0.57253    -0.112678   0.278862  
O -6.80219   5.32991   0.320539   -0.344432   -0.565446  -0.266263  
C -5.72772   2.43179   0.66895     0.455339   -0.0322475 -1.32128   
C -4.70657   1.49904   0.50962     0.674675    0.360233   0.193589  
C  0.784887  0.217755  0.232723    0.494986   -0.170622   0.0242405 
C  1.8579   -0.639756  0.230267   -0.00787035 -0.0526987 -0.567029  
H  2.56873  -3.46414  -1.57085    -0.423096    0.126839  -0.541566  
H  3.81268  -4.23362  -0.650263    0.124398   -0.28414    0.00709138
H  4.09617  -2.63972  -1.2396      0.316271    0.80325   -0.179735  
H  4.24047  -3.83476   1.6082     -0.93332     0.329191  -0.461607  
H  3.88151  -2.13051   1.84661     1.14775     0.958279   0.405676  
H  2.78877  -3.2074    2.49754    -0.212807   -0.608701  -0.572906  
H  0.126787 -3.54675   0.559238    0.345285    0.518865  -0.380999  
H -1.78731  -2.08911   0.317484    0.559881    0.634385  -0.220427  
H -1.42758   1.61239   0.517421    0.0854064   0.446315   0.0122932 
H -2.97369  -0.375851 -1.17342    -0.262474    0.233783   0.342219  
H -3.30529   2.59838  -2.39389     0.0554408   0.0763141  0.165233  
H -5.23682   4.17916  -2.24163     0.289309   -0.692676   0.627451  
H -6.35865   2.31498   1.51654    -0.490565    0.294667   0.310319  
H -4.50068   0.745437  1.28393    -0.394962    0.395232  -0.3987    
H  0.946215  1.26488   0.27572     0.0693855   0.751791  -0.189245  
H  2.82934  -0.229537  0.00735146  0.274277   -0.157658   0.501805  
36
Energy=-231.555030715 Properties=species:S:1:pos:R:3:forces:R:3
C -1.79377   -5.48621   0.355547     0.422325  -0.835739  -0.984283 
N -1.47305   -4.76435  -0.851987    -0.117912  -0.602655   0.641468 
C -1.86567   -5.28116  -2.13042     -0.331958  -1.23116   -0.488441 
C -1.19062   -3.42952  -0.719883     0.200652   1.56673   -0.102116 
C  0.132878  -2.95954  -0.655663     0.481246  -0.686028  -0.607528 
C  0.448972  -1.62698  -0.517509    -0.526314   0.943453  -0.2179   
C -0.65025   -0.737639 -0.551293    -1.13795    2.97241    1.97153  
C -0.860003   0.715574  0.000303692  2.96451   -0.789442  -1.30596  
C -1.77907    1.67643   0.294289     0.199381  -2.88206   -1.30138  
C -1.40319    3.00245   0.611861     0.472436   1.39723    0.445182 
C -0.0682708  3.48974   0.527325    -0.776331  -0.025483  -0.310948 
C  0.193393   4.81243   0.772448     0.209752   1.19954    0.247545 
C -0.825048   5.69602   1.2183       0.0545244 -0.663488  -0.432836 
N -0.492717   7.07751   1.49576     -0.308244  -0.302852   0.714074 
O  0.242898   7.68831   0.748394    -0.169929  -0.37507    0.118959 
O -0.976595   7.51734   2.52986      0.1191     0.104444  -0.522249 
C -2.13656    5.21488   1.38877      0.833237  -0.736997  -0.7678   
C -2.40895    3.90417   1.00666      0.0401306 -0.298744   0.569363 
C -1.93729   -1.16338  -0.701001    -0.78642   -1.84179   -0.475087 
C -2.22832   -2.50538  -0.733021    -0.223606   0.0208961  0.288293 
H -1.07566   -5.24119   1.11198      0.285072   0.355893   0.46688  
H -1.66255   -6.54432   0.140185     0.0767089 -0.308497  -0.0302357
H -2.79556   -5.39085   0.735169    -0.705616   0.485989   0.162169 
H -2.00391   -4.61386  -3.00981     -0.0183439  0.0439474  1.17723  
H -1.05349   -5.93974  -2.35492      0.973308  -0.622055  -0.993558 
H -2.69592   -6.01057  -2.08124     -0.368871   0.783846   0.169212 
H  0.964878  -3.6689   -0.805769    -0.620821   0.249472   0.34932  
H  1.50886   -1.33276  -0.500025    -0.771692   0.135897   0.224711 
H  0.170018   1.02245   0.0434909    0.462362   0.736282   0.591027 
H -2.83508    1.41853   0.16597      0.233777   0.387669   0.347272 
H  0.712622   2.84234   0.15179     -0.0268025  0.171031   0.211677 
H  1.2136     5.24041   0.652901    -0.864984  -0.439376   0.0818108
H -2.96285    5.80782   1.69826     -0.110936   0.605969   0.254952 
H -3.41531    3.47626   1.12493      0.439217   0.507413  -0.132129 
H -2.71663   -0.45174  -0.803707    -0.51332    0.331529   0.136955 
H -3.25593   -2.80079  -0.597252    -0.0876905 -0.358206  -0.497185 
36
Energy=-231.554207451 Properties=species:S:1:pos:R:3:forces:R:3
C -5.98966   0.497242    2.92387   -0.349485    1.0573      0.678955  
N -5.32996   1.48501     2.10298   -1.47598    -0.541444    0.944957  
C -5.5376    2.86404     2.42063    0.130737    0.692181   -0.609315  
C -4.29876   1.03446     1.32027    1.23853     0.113601   -0.92567   
C -4.49528   0.684693   -0.0272021 -0.741063    0.612369   -0.178629  
C -3.48218   0.223981   -0.837196   1.30885    -0.0659547   0.00906851
C -2.19358   0.224576   -0.254199   3.10618    -0.884829   -0.409634  
C -0.765026 -0.37495    -0.516046  -1.32981     0.123316   -3.08548   
C  0.523994  0.0631445  -0.486723  -2.39449     1.66251     0.541133  
C  1.63941  -0.492299   -1.17013    1.13454    -1.74071     0.00164977
C  2.93004  -0.560629   -0.573285  -0.789653   -0.157214   -0.196942  
C  3.91498  -1.3124     -1.15878    0.935717   -0.470075   -0.60099   
C  3.7132   -1.94433    -2.41443   -0.203959    0.376202    0.680206  
N  4.80226  -2.69367    -3.00457   -0.632891    0.3869     -0.61139   
O  5.75344  -3.02348    -2.3269    -0.331664    0.136885   -0.0366722 
O  4.67428  -2.91372    -4.2013     0.292408   -0.184451    0.400915  
C  2.47017  -1.82062    -3.06265    0.0249197   0.309701    1.29732   
C  1.44201  -1.16632    -2.38965   -0.0121452   0.57896    -0.256532  
C -1.9639    0.642452    1.0236    -1.29467     0.885057    1.37696   
C -3.01011   0.998975    1.83909   -0.1537     -0.430259    0.390642  
H -7.00063   0.404133    2.58158   -0.84208    -0.476678   -0.217046  
H -6.04325   0.916241    3.92625   -0.105535   -0.00379672  0.49079   
H -5.53519  -0.470697    3.03941    0.478132   -0.204945   -0.547235  
H -5.68498   3.17452     3.47874   -0.0198824  -0.75037    -0.524686  
H -4.67341   3.37748     2.05548    1.00683     0.520586    0.0455406 
H -6.31697   3.3243      1.78461   -0.491618   -0.363438    0.448183  
H -5.48038   0.861777   -0.492129   0.477592   -0.295175    0.50514   
H -3.70767  -0.00589957 -1.88911    0.459154   -0.0905405   0.665418  
H -0.935653 -1.29639    -1.04408    0.275054   -0.676209   -0.146229  
H  0.711792  1.04422    -0.0391115  0.0411109  -0.240499    0.148357  
H  3.09066  -0.119333    0.401095   0.00363998  0.088156   -0.135893  
H  4.91443  -1.43993    -0.686437  -0.888644    0.136826   -0.371242  
H  2.2248   -2.27494    -3.9919     0.31899    -0.314906   -0.491311  
H  0.45316  -1.03608    -2.85342    0.605702   -0.326236    0.145095  
H -0.968884  0.701848    1.38523    0.432787   -0.0431861   0.454896  
H -2.81968   1.07633     2.89711   -0.213598    0.580371    0.119679  
36
Energy=-232.138895653 Properties=species:S:1:pos:R:3:forces:R:3
C -2.04104  -0.267485   5.50896   0.293333  -1.06799    0.318585  
N -2.35228  -1.28278    4.53256   0.0482984  0.460773   0.72076   
C -3.28891  -2.3188     4.85666  -0.375808  -0.581046   1.14517   
C -2.08929  -0.995741   3.21824   0.0467648  0.187032  -1.61864   
C -0.913679 -1.44032    2.58821   0.219868  -1.02348    0.660005  
C -0.618165 -1.16402    1.27252  -0.767777   0.0629148  0.0873736 
C -1.63127  -0.487559   0.553918  2.85126    1.04599   -0.733496  
C -1.29228   0.0923121 -0.769925  0.527634  -0.742532  -0.938037  
C -0.367938  0.949551  -1.28479  -1.2724     0.212412   2.52376   
C -0.218406  1.23557   -2.67165   0.572268  -0.242868  -1.515     
C  0.348194  2.42406   -3.21301   0.0613875 -0.984795   0.65741   
C  0.664207  2.48542   -4.54509  -0.0198252  0.11092   -1.5275    
C  0.338984  1.42381   -5.43049  -0.117211  -0.503077   0.862759  
N  0.643898  1.52625   -6.84252  -0.0330421  0.898981   0.0364599 
O  1.35578   0.708251  -7.38738  -0.477874   0.0710327  0.403698  
O  0.169486  2.52004   -7.37569   0.287558  -0.467761  -0.0291034 
C -0.297463  0.272472  -4.93051   0.756507   0.765359   0.96134   
C -0.488031  0.173708  -3.55498  -0.681211   0.314744  -0.228794  
C -2.81729  -0.123109   1.12019  -0.282263  -0.0707227  0.325991  
C -3.03978  -0.321829   2.46098   0.216648   0.287858   0.0440443 
H -1.27309   0.369744   5.11897   0.234493   0.411194  -0.335588  
H -1.61438  -0.765025   6.37706   0.173566  -0.170108   0.372631  
H -2.86457   0.31334    5.88477  -0.731228   0.414025  -0.143165  
H -3.85509  -2.85902    4.06589   0.547991   1.02552    0.172995  
H -2.65925  -3.03388    5.34242   0.393034  -1.45159    0.307904  
H -3.96721  -2.06201    5.69196  -0.257792   0.519887  -0.659592  
H -0.229454 -2.11153    3.13526  -0.393711   0.632427  -0.0377841 
H  0.310033 -1.56786    0.841725 -0.648726   0.610594   0.00356166
H -1.84097  -0.49226   -1.487    -0.461514   0.0858753 -0.579906  
H  0.136953  1.62396   -0.58593   0.0717502 -0.299954  -0.183688  
H  0.638779  3.22656   -2.54855  -0.142583  -0.016965  -0.0556415 
H  1.16681   3.37381   -4.98829  -0.471771  -0.723293   0.468894  
H -0.558719 -0.576203  -5.51499  -0.0263275 -0.185619  -0.637229  
H -0.986179 -0.701542  -3.11266   0.5437     0.321307  -0.612877  
H -3.5761    0.307221   0.517391 -0.395774   0.571316  -0.427113  
H -3.86641   0.19866    2.91644  -0.28923   -0.478346   0.18981   
36
Energy=-232.599278687 Properties=species:S:1:pos:R:3:forces:R:3
C -2.57026   -5.2589   -1.55551    0.514508     0.196044  -1.19562  
N -1.2773    -4.62362  -1.46082    0.0598178   -1.09013    1.05862  
C -0.111615  -5.25879  -1.99362    0.134358    -0.309841  -0.849067 
C -1.24605   -3.30159  -1.09989    0.341582     1.41141    0.568738 
C -1.06129   -2.90722   0.236889   0.503876    -0.791221   0.532582 
C -1.03093   -1.58897   0.63187    0.146373    -0.118845  -0.71557  
C -1.09135   -0.641569 -0.416532  -0.472435     1.18371    2.49684  
C -1.14921    0.785423 -0.0910923  0.478843     0.905791   1.077    
C -1.5309     1.41023   1.05707   -0.711063    -2.76043   -0.956396 
C -1.42769    2.79089   1.36756    0.897346     2.19341    0.0481118
C -0.582078   3.2408    2.4207    -0.275642    -0.309101  -0.810792 
C -0.328396   4.57933   2.56919    0.0211465    1.20576    0.28174  
C -0.978552   5.54805   1.7595     0.150619    -0.79268    0.412774 
N -0.704769   6.94995   1.99534   -0.723775    -0.182018  -0.680066 
O -0.0122936  7.29102   2.93177   -0.122176    -0.261242  -0.269898 
O -1.24471    7.70713   1.20029    0.367622     0.07876    0.410072 
C -1.88298    5.12906   0.765981   0.912452    -0.873168   0.447261 
C -2.02446    3.76225   0.542433  -0.457754    -0.324092   0.350665 
C -1.18242   -1.00086  -1.72907   -0.000333881 -0.444451  -0.32487  
C -1.31411   -2.32158  -2.08273   -0.547785    -0.0221267  0.0835096
H -2.3903    -6.26949  -1.86248   -0.134108    -0.707126   0.0980704
H -3.11071   -4.78301  -2.37076   -0.485767     0.181137  -0.408071 
H -3.2362    -5.22927  -0.711452   0.296959     0.119102   0.781654 
H  0.461638  -5.93585  -1.32228   -0.313636     0.59176    0.0628437
H -0.491823  -5.85381  -2.79684   -0.0980719   -1.05481   -0.66932  
H  0.58697   -4.60738  -2.55167   -0.235371     0.316311   0.859336 
H -0.845909  -3.67428   1.00055   -0.416861     0.252738  -0.555538 
H -0.85679   -1.35758   1.69317   -0.256378     0.20419   -0.809903 
H -0.657173   1.40391  -0.82072    0.0742704    0.303225  -0.315821 
H -2.11701    0.828402  1.77546    0.487268    -0.0656559  0.0820612
H -0.0479143  2.51706   3.0214    -0.165403     0.0312839  0.0153507
H  0.377649   4.96044   3.34025   -0.613564    -0.377968  -0.654195 
H -2.39778    5.78127   0.102859  -0.12069      0.650437  -0.0504876
H -2.72264    3.38091  -0.217164   0.476397     0.41005    0.254061 
H -1.14066   -0.254709 -2.48131   -0.186718     0.575707  -0.489344 
H -1.63409   -2.54389  -3.08764    0.474095    -0.325929  -0.166335 
36
Energy=-232.31087658 Properties=species:S:1:pos:R:3:forces:R:3
C -6.06937   -3.05062     0.128095  -0.819409   0.753355  -0.21208  
N -5.70308   -1.7288      0.575324  -2.02144   -0.683527  -1.3232   
C -6.54689   -1.09367     1.53802    0.114437   0.65055    0.961799 
C -4.42432   -1.31026     0.313383   1.2385     0.866468   0.0875332
C -4.12889   -0.491755   -0.790888  -0.910318   0.417261  -0.194832 
C -2.85523   -0.0597253  -1.08393    0.568089   0.123092   0.797458 
C -1.86541   -0.405984   -0.13486    1.70324    1.21475   -0.647353 
C -0.425623  -0.0274073  -0.0824642  0.331151   1.9065    -1.88046  
C  0.0776761  1.1607     -0.517721  -2.59509   -1.29071   -0.450576 
C  1.44114    1.54087    -0.612383   2.4902     0.386955   0.807818 
C  1.97413    2.55603     0.231402  -0.340673  -0.902674  -0.388738 
C  3.32765    2.7656      0.27758    1.55126    0.250551  -0.130572 
C  4.21302    2.06349    -0.582584  -1.06231   -0.393328   0.207433 
N  5.63406    2.33499    -0.525913   0.175067   0.589585  -0.512241 
O  6.27361    2.03654     0.461331  -0.468303   0.0489201 -0.339698 
O  6.07726    2.91101    -1.51016   -0.0310236 -0.466262   0.507068 
C  3.69799    1.11373    -1.48443   -0.635018   0.574055   1.10308  
C  2.33865    0.819744   -1.42169   -0.650491   0.404401  -0.335973 
C -2.14374   -1.12512     0.990095  -1.0546    -0.713647   0.229815 
C -3.40405   -1.62877     1.20143    0.043652  -0.599584  -0.27473  
H -5.53638   -3.2762     -0.773537   0.48213   -0.226944  -0.375477 
H -7.12373   -3.02429    -0.138056  -0.349087  -0.0287397 -0.107928 
H -5.97112   -3.85092     0.839889   0.44426   -0.396587   0.644117 
H -7.62879   -1.35284     1.5309     0.862241   0.0550846 -0.590747 
H -6.15903   -1.37196     2.49504   -0.0750888 -0.525976   1.479    
H -6.42656    0.00455974  1.59443   -0.193991  -0.272511  -0.846741 
H -4.95541   -0.102052   -1.4097     0.379642  -0.566714   0.30974  
H -2.70584    0.599922   -1.95155    0.283962  -0.542627   0.571424 
H  0.295223  -0.735838    0.285619  -0.174751  -0.234945   0.277573 
H -0.620951   1.86213    -0.984686   0.0324264 -0.0121769  0.396595 
H  1.32085    3.07292     0.921337   0.0190428  0.0382    -0.177594 
H  3.78315    3.50574     0.972556  -0.489729  -0.621057  -0.557554 
H  4.28694    0.529041   -2.14881    0.598881  -0.0386755 -0.231179 
H  1.88369    0.0904437  -2.10797    0.467837   0.224869   0.436874 
H -1.38304   -1.28687     1.71088    0.514564  -0.262154   0.404477 
H -3.52169   -2.39061     1.9547    -0.429261   0.274253   0.355864 
36
Energy=-231.215472283 Properties=species:S:1:pos:R:3:forces:R:3
C -6.67868  -0.325623  1.44911    0.855926    0.721388   0.419235 
N -6.01514   0.5037    0.472047  -0.585678   -0.40186    0.0300636
C -6.56474   1.78278   0.129407  -1.24906     0.431941   0.0129959
C -4.71004   0.226117  0.15793    1.42475    -0.14982   -0.435777 
C -4.37292  -0.577955 -0.945002  -0.727938    0.165449  -0.544341 
C -3.07311  -0.879537 -1.28302    1.18785     0.411628   0.271121 
C -2.08115  -0.236473 -0.506581   3.24054     0.192399   0.623136 
C -0.540184 -0.337173 -0.217428  -0.659219   -1.32827   -2.88515  
C  0.515422  0.51743  -0.118899  -2.35919     0.876294  -0.879028 
C  1.8837    0.185971 -0.328028   1.22441    -0.873078   1.04205  
C  2.95859   1.09987  -0.138307  -0.856524   -0.553416   0.354894 
C  4.24952   0.640686 -0.111155   1.27466    -0.481158  -0.405546 
C  4.55451  -0.720477 -0.377502  -0.821957    0.757316  -0.573735 
N  5.94154  -1.13544  -0.405432  -0.00757593 -0.701856   0.552868 
O  6.69856  -0.749255 -1.27177   -0.55329     0.0873877  0.392887 
O  6.23374  -1.90508   0.499682   0.141981    0.262265  -0.493988 
C  3.51184  -1.62558  -0.650015  -0.246588    1.17119    0.723718 
C  2.20143  -1.16841  -0.540642   0.193115    0.0816618 -0.70886  
C -2.38323   0.617228  0.513266  -1.84222     0.798681   0.598163 
C -3.68848   0.81715   0.8915    -0.155593   -0.298116   0.477546 
H -7.29567   0.331413  2.02836   -0.706167    0.170145   0.431816 
H -5.92965  -0.722363  2.13084    0.258415   -0.14311    0.211715 
H -7.24111  -1.17757   1.11051   -0.388041   -0.187022  -0.742872 
H -5.97056   2.53495  -0.435318   0.148449   -0.997891   0.712595 
H -7.39169   1.50161  -0.487749  -0.92545     0.282926  -1.20554  
H -7.10405   2.27896   0.958094   0.799237    0.0918162  0.307751 
H -5.1704   -0.919514 -1.62713    0.350256    0.061272   0.671099 
H -2.88678  -1.4949   -2.17567    0.234554    0.298678   0.716592 
H -0.292605 -1.37597  -0.346163   0.168913   -0.44048    0.17606  
H  0.293679  1.58873  -0.0828841  0.0919973  -0.178414   0.0971773
H  2.74416   2.13176   0.104946  -0.00179571 -0.0526426 -0.124392 
H  5.10815   1.31667   0.0988134 -0.825807   -0.490811  -0.212916 
H  3.64565  -2.66298  -0.83981    0.486051   -0.42733   -0.137021 
H  1.34967  -1.83238  -0.749243   0.93806     0.112372   0.184576 
H -1.60421   1.13758   1.00996    0.273335    0.261723   0.507894 
H -3.86989   1.28785   1.84397   -0.380408    0.468748  -0.166783 
36
Energy=-231.785059193 Properties=species:S:1:pos:R:3:forces:R:3
C  0.803085   4.22408  -3.34421   -1.28972    -0.160898  -0.557405 
N -0.0515059  4.22537  -2.1806     1.16042     1.03632   -0.793227 
C -1.00832    5.28016  -2.01792    0.104125    1.05552    0.138486 
C -0.175745   3.05033  -1.48573   -0.396171   -1.12489    0.942562 
C  0.627162   2.76797  -0.366685   0.193462    0.928617   0.179116 
C  0.530597   1.59566   0.348226  -0.942028   -0.953511   0.113908 
C -0.511297   0.726921 -0.0519072 -0.980808   -2.17659    1.05402  
C -1.05544   -0.692711  0.264176   1.76808     0.744744   2.48251  
C -2.08819   -1.10907   1.04803    1.6203      2.22724   -0.841012 
C -2.19355   -2.45329   1.47784   -0.537801   -1.62035    0.30481  
C -1.11125   -3.37703   1.52204   -0.547406    0.618414   0.351564 
C -1.30413   -4.63176   2.03829   -0.196506   -1.19447    0.295159 
C -2.59313   -5.07657   2.43496   -0.636016    0.593182  -0.308099 
N -2.78855   -6.42741   2.9198     1.12296     0.427274  -0.0590825
O -3.85696   -6.79862   3.35964    0.228129    0.37667   -0.330263 
O -1.76644   -7.09875   2.88041   -0.492786   -0.45008    0.166435 
C -3.69355   -4.20657   2.3218     1.19461     0.829769   0.075306 
C -3.45383   -2.89474   1.92205   -0.208147   -0.126344  -0.469806 
C -1.35965    1.01899  -1.07911   -0.00195151  1.47955   -0.99009  
C -1.17249    2.14845  -1.83806    0.337015   -0.0776684 -0.543844 
H  0.779697   5.2195   -3.73981    0.365072    0.549256  -0.245331 
H  0.336877   3.58647  -4.09208   -0.0352643  -0.364514  -0.664737 
H  1.81562    3.87236  -3.25554    0.343014   -0.0163969  0.778006 
H -2.10154    5.08197  -1.96039    0.688701   -0.458753  -0.424098 
H -0.714885   5.71927  -1.08794   -0.355955    0.533022   1.32031  
H -0.818528   6.13043  -2.69968   -0.264814   -0.78443   -0.283543 
H  1.30984    3.54549   0.0171618 -0.260378   -0.474751  -0.531843 
H  1.1759     1.45693   1.22832   -0.481196   -0.301973  -0.597254 
H -0.352268  -1.45234  -0.0282063  0.131311   -0.194197  -0.375894 
H -2.76463   -0.342011  1.43814    0.00197046 -0.510626  -0.153895 
H -0.115559  -3.04422   1.26168   -0.119018   -0.138495  -0.0347319
H -0.466546  -5.35623   2.14726   -0.712821    0.686683  -0.135548 
H -4.68732   -4.44739   2.61255   -0.352538   -0.562404   0.159122 
H -4.27883   -2.17578   1.81096    0.327351   -0.519952   0.274111 
H -2.17534    0.373685 -1.28543   -0.467334   -0.418614  -0.369455 
H -1.69344    2.21421  -2.77931   -0.307859    0.543637   0.0737352
36
Energy=-231.596433347 Properties=species:S:1:pos:R:3:forces:R:3
C  2.58676  -2.70991   2.98003    0.418814  -1.07513   -0.290534 
N  1.50646  -3.33526   2.25622    1.93139   -0.684999   1.22333  
C  1.05212  -4.60275   2.74043   -0.459415  -0.655693  -0.487027 
C  0.755981 -2.52767   1.4416    -1.18268    0.527415  -0.819737 
C  0.998977 -2.44609   0.0592359  0.322451  -1.0441    -0.142918 
C  0.267285 -1.64087  -0.783955  -1.04159    0.438104   0.0719615
C -0.826122 -0.97288  -0.185115  -0.958239   3.4558     0.0394988
C -1.57938   0.333416 -0.597996   0.453978  -1.16452   -2.47658  
C -2.32251   1.39035  -0.167881   1.62017   -3.22745    1.92716  
C -2.96515   2.34872  -0.986765  -0.424503   1.54807   -2.02316  
C -2.20084   3.24064  -1.79108   -0.475152  -0.937645   0.0490418
C -2.83126   4.06378  -2.68722   -0.677088   1.02646   -0.651728 
C -4.24804   4.12899  -2.75937    0.856388  -0.0265121  0.628212 
N -4.85517   5.06152  -3.68566   -0.69756   -0.633155   0.163447 
O -4.33979   6.13653  -3.91259    0.0890765 -0.521001   0.135247 
O -5.90605   4.66311  -4.16928    0.293443   0.427324   0.0155347
C -5.02491   3.31526  -1.91383    1.31412   -0.377459  -0.381011 
C -4.36666   2.39099  -1.10724    0.314903   0.230231   0.879405 
C -1.13518  -1.10507   1.13668    0.666675  -1.16361    1.32655  
C -0.325011 -1.83434   1.97244    0.109948   0.249531   0.229984 
H  3.13271  -2.0725    2.31403    0.211195   0.605688  -0.316354 
H  3.27232  -3.50004   3.2782     0.204168  -0.208485   0.0559316
H  2.33509  -2.18866   3.88653   -0.54437    0.506628   0.43636  
H  0.861699 -4.75879   3.82537    0.393056   0.529287  -0.471744 
H  0.132695 -4.78665   2.22602   -1.08935   -0.0643235 -0.115447 
H  1.66292  -5.43605   2.34507    0.495411   0.286907   0.504269 
H  1.7501   -3.11392  -0.396572  -0.2242     0.524886   0.483784 
H  0.50013  -1.64917  -1.8591    -0.273111   0.412283   0.663386 
H -1.46767   0.241012 -1.66381   -0.201675   0.902872  -0.982183 
H -2.53169   1.45494   0.904599  -0.0245379  0.0833626 -0.138149 
H -1.12112   3.17743  -1.77844   -0.103325   0.0560089  0.137666 
H -2.2616    4.7263   -3.37629   -0.441773  -0.560239   0.652329 
H -6.08752   3.28397  -1.91361   -0.502537   0.342589  -0.251945 
H -4.92543   1.73555  -0.423113   0.0991676  0.331814  -0.564588 
H -2.01336  -0.649431  1.51819   -0.394108   0.445552   0.314632 
H -0.454909 -1.70869   3.03498   -0.0791355 -0.586491   0.175382 
36
Energy=-232.744325867 Properties=species:S:1:pos:R:3:forces:R:3
C  5.38727  -2.4504    -2.83065   -0.962236   2.57576   -0.854555 
N  4.52996  -3.00943   -1.80982    2.73323   -4.00422   -1.80974  
C  5.40271  -3.89671   -1.00211   -0.170407   0.278033   0.368826 
C  3.53058  -2.32616   -1.21251   -2.63285    1.62154    0.0492963
C  3.75556  -1.15875   -0.484006  -0.463166   0.0404479  1.16779  
C  2.69513  -0.389116  -0.013547  -0.689441  -0.761828  -0.518564 
C  1.34938  -0.782906  -0.224256   1.24814   -0.0275407  0.108919 
C  0.213038 -0.0693264  0.26614    0.422113   1.91818    0.653686 
C  0.197569  1.26626    0.529151   0.199928  -0.947037  -0.0557371
C -0.889651  2.06414    1.04607    0.242566   0.0326718 -0.972935 
C -1.96336   1.55914    1.76598    0.129911  -1.13414    0.414973 
C -2.94935   2.38331    2.22665    0.100848   0.515193   0.453741 
C -2.8487    3.76585    2.0342     0.315837  -1.01817   -0.314718 
N -3.75677   4.62401    2.65669   -1.16309    1.57896    0.502297 
O -4.71974   4.19789    3.27373    0.332862  -0.736005  -0.15661  
O -3.57498   5.8335     2.56204    0.436548  -0.238734  -0.239422 
C -1.84694   4.27221    1.21089    0.153472  -0.803583   0.130472 
C -0.892108  3.41918    0.688222  -0.386559   0.480284   0.178335 
C  1.11668  -1.97889   -0.883695   1.05965   -0.212524  -0.544366 
C  2.16656  -2.66399   -1.46996    1.03796    0.61908    0.738825 
H  4.79843  -1.94971   -3.6442    -0.0416267 -0.775638   0.337241 
H  6.14518  -3.07215   -3.32694   -0.664749  -0.119885   0.666026 
H  5.8401   -1.56852   -2.37343    1.02571    0.211115  -0.0322227
H  4.93198  -4.85821   -0.775414  -0.0900322  0.0541259 -0.256109 
H  6.40734  -4.0859    -1.47176   -1.2149     0.291987   0.424184 
H  5.53435  -3.38853   -0.0503529  0.483775  -0.100729   0.442216 
H  4.75565  -1.00199   -0.0940087 -0.0161422  0.466118  -0.381303 
H  2.8212    0.508328   0.540716   0.479571   0.43366    0.327481 
H -0.641541 -0.661448   0.435214  -0.943047  -0.427294   0.0828348
H  1.08715   1.83974    0.307023   0.0273913 -0.0165535 -0.103274 
H -1.97711   0.490617   2.03741   -0.0457023  0.642033  -0.268881 
H -3.72909   2.00923    2.8511    -0.441695  -0.157546   0.166244 
H -1.85377   5.31292    1.04897    0.163046   0.934161  -0.338039 
H -0.167639  3.79808   -0.0235173  0.0361629 -0.0375697  0.288291 
H  0.11878  -2.31976   -1.00294   -0.60587   -0.255137  -0.204143 
H  1.96196  -3.4774    -2.10538   -0.0971996 -0.919213  -0.451052 
36
Energy=-232.742057071 Properties=species:S:1:pos:R:3:forces:R:3
C  1.21562     3.49597    -4.39642   0.96733    0.702778  -1.99034   
N  1.42867     2.0589     -4.36872  -0.903065   0.360842  -2.45764   
C  2.25367     1.61818    -5.52055  -0.275626   0.427908   0.392543  
C  1.59766     1.46672    -3.1674   -0.595974  -1.31431    3.08416   
C  2.6521      1.79351    -2.3156    0.65838   -0.888327   0.433241  
C  2.71433     1.28582    -1.02078  -0.942498  -0.664256  -0.334761  
C  1.73        0.389019   -0.533585  0.912223   0.623985  -0.772969  
C  1.83289    -0.195725    0.768387 -1.62548   -0.687241   0.758975  
C  0.738105   -0.69591     1.40435   0.609937  -0.520641  -0.638534  
C  0.61976    -1.41499     2.6595   -0.241933   0.602374  -0.347578  
C  1.63247    -2.15964     3.24779   1.14186    0.252772  -0.505539  
C  1.48227    -2.68304     4.49965  -0.132776   0.332804   0.590864  
C  0.322081   -2.41202     5.23387   0.53152   -0.0332815 -0.984349  
N  0.241626   -2.79001     6.57521  -0.663399  -0.568403   1.81849   
O  1.16749    -3.35219     7.13766   0.39115    0.114259  -0.710779  
O -0.796303   -2.55634     7.18592  -0.0536745  0.242863  -0.474631  
C -0.748566   -1.7745      4.61337   0.625811  -0.0323999 -0.571232  
C -0.61313    -1.31035     3.31768  -0.267715  -0.413517   0.440144  
C  0.718121    0.00138069 -1.39686  -0.0791719  1.01225   -0.751658  
C  0.583522    0.616481   -2.62927   1.37336    0.454651  -0.00435655
H  2.14098     4.00876    -4.77065  -0.0216537 -0.0724008  0.699906  
H  0.825699    4.1104     -3.57317   0.0795307 -1.18443    0.00333653
H  0.590848    3.58934    -5.28679  -0.716356   0.512317   0.16948   
H  2.38829     0.533133   -5.56529  -0.450746   0.196284   0.226261  
H  1.85872     1.97634    -6.5112    0.146454  -0.252067   1.13055   
H  3.23923     2.04182    -5.34555   0.527883   0.164051  -0.470181  
H  3.52897     2.24906    -2.7633   -0.200474   0.479341   0.33819   
H  3.49606     1.51218    -0.338025  0.635952   0.359074   0.154593  
H  2.77881    -0.211502    1.23153   0.8606     0.109189   0.537347  
H -0.205361   -0.689962    0.875749 -0.0645035  0.415556   0.0621152 
H  2.60002    -2.2606      2.7289   -0.653155  -0.04914    0.242752  
H  2.29007    -3.18236     4.98545   0.289583  -0.365136   0.18639   
H -1.62032    -1.65093     5.1914   -0.925428   0.202214   0.327434  
H -1.4734     -0.895906    2.80469   0.212649   0.184829   0.155325  
H  0.00295004 -0.711624   -1.07072  -0.476253  -0.39207   -0.0154102 
H -0.278163    0.435722   -3.20553  -0.674343  -0.31273   -0.722131  
36
Energy=-232.196736764 Properties=species:S:1:pos:R:3:forces:R:3
C  1.79465    4.82437   3.25527   0.208118   1.39698    -1.89548  
N  2.56258    3.62286   2.99599   1.81627    2.53447     3.50066  
C  3.23934    3.31376   4.28002  -0.0208302 -0.875179   -0.600204 
C  2.05586    2.61675   2.25209  -1.26683   -1.74963    -2.55945  
C  0.853664   1.98574   2.56946   0.0611889 -1.21904     0.0745827
C  0.275127   1.06293   1.70234   0.921427   0.242006   -0.83739  
C  0.904648   0.702442  0.484033 -0.0416035  0.648659    1.42377  
C  0.319328  -0.272575 -0.385209  1.24948   -1.96928    -1.62896  
C  1.08176   -1.19677  -1.03156   0.673296  -0.230402    1.67271  
C  0.895066  -2.35182  -1.92621  -1.53094    1.47943    -0.848724 
C  0.94426   -3.72144  -1.7074    0.345802   0.406272    1.54974  
C  0.519467  -4.60038  -2.6617   -0.583138  -0.0703568  -0.787801 
C -0.0384993 -4.12078  -3.85218   0.478793   0.881696    0.987812 
N -0.64715   -4.98873  -4.76067  -0.612207  -2.12289    -1.55753  
O -1.80092   -4.84317  -5.13115   0.332632   0.887693    0.527511 
O  0.0126209 -5.9395   -5.16762   0.286817   0.357017    0.494794 
C  0.0194585 -2.75937  -4.13673   0.194116  -0.368348    0.664543 
C  0.518816  -1.88173  -3.19177  -0.0986898 -0.568235   -0.776135 
C  2.13504    1.26954   0.194329 -0.133217   0.806312    0.668739 
C  2.63442    2.28733   0.98808  -0.801408  -0.251312    1.26898  
H  2.48926    5.70143   3.16832  -0.0975099 -0.587479    0.531217 
H  1.2014     4.98114   4.16675   0.152419  -0.72102    -0.13414  
H  1.19136    4.98875   2.36038  -0.650413  -0.11677     0.17001  
H  3.89441    4.12816   4.60422  -0.385991   0.0808782  -0.233874 
H  2.5453     3.04778   5.12454   0.378718   0.217779   -0.708646 
H  3.88717    2.46919   4.05989   0.0805685 -0.291511    0.298992 
H  0.515197   2.05108   3.59806  -0.422756   0.333737   -0.273302 
H -0.640655   0.563041  1.90225  -0.577952  -0.120164    0.443255 
H -0.719358  -0.219538 -0.551991 -1.04918   -0.150178   -0.0367836
H  2.1379    -1.23649  -0.802283  0.380627   0.533584    0.515531 
H  1.25505   -4.09989  -0.719584 -0.1229     0.232994   -0.597673 
H  0.477623  -5.64751  -2.46264   0.127259  -0.460032    0.0582304
H -0.357932  -2.45903  -5.07306  -0.27677    0.557675   -0.814967 
H  0.647394  -0.836143 -3.44714  -0.272094  -0.135136    0.159022 
H  2.64923    0.971756 -0.684955  0.323502  -0.00649086 -0.587205 
H  3.48292    2.82195   0.669515  0.933413   0.416267   -0.131833 
36
Energy=-232.631116606 Properties=species:S:1:pos:R:3:forces:R:3
C  2.38372    2.20888     4.98672   -0.285952   -0.77708     1.76877  
N  1.07057    2.27192     4.37069   -0.197623    2.50038     2.78711  
C  0.489181   3.61098     4.63952   -0.459466   -0.454205   -0.120606 
C  0.89057    1.73474     3.14536   -0.265538   -2.44263    -2.58176  
C  1.64445    2.12716     2.03998   -0.649773    0.280659   -0.980122 
C  1.54983    1.4492      0.827715  -0.742568   -0.839715    0.485439 
C  0.656978   0.360388    0.660905   0.545726    1.23845     0.742152 
C  0.464752  -0.342702   -0.567866   1.77806    -0.30715    -1.48472  
C  1.47856   -0.761522   -1.37408   -0.732413    0.588569    0.779999 
C  1.38976   -1.47346    -2.62758    0.304394   -0.505525    0.632507 
C  0.246109  -1.54204    -3.41086   -0.720396    0.865836    0.427895 
C  0.245915  -2.22193    -4.59466    0.576038   -0.0693675  -0.784977 
C  1.42924   -2.80224    -5.06538   -0.47766     0.391534    1.61731  
N  1.4808    -3.35494    -6.34626    0.284131   -0.883202   -2.846    
O  1.06522   -4.47695    -6.58712   -0.155891    0.296852    0.939432 
O  1.96665   -2.67474    -7.24412   -0.0354061   0.233324    0.825581 
C  2.54692   -2.84834    -4.23688   -0.739386    0.448813    0.0426389
C  2.51514   -2.21791    -3.00638   -0.0106363  -0.193875   -0.368488 
C -0.149064   0.00952995  1.73169    0.55147     0.55765     0.833186 
C  0.0502144  0.592666    2.97086    0.752369    1.19123    -0.448245 
H  2.29034    2.6515      6.01369    0.109804    0.0632372  -0.828913 
H  3.31056    2.60979     4.55366   -0.536279    0.00667488 -0.504601 
H  2.49916    1.15782     5.25834    0.570882   -0.28645    -0.502259 
H  0.940253   4.41157     4.04535   -0.0539082  -0.0246728  -0.260907 
H -0.628874   3.65886     4.5242     1.09291    -0.344403   -0.0369818
H  0.758461   3.80869     5.67384   -0.438417    0.214196    0.0993056
H  2.11364    3.10443     2.08078    0.485394   -0.345424    0.0020735
H  2.10844    1.71127    -0.0370255  0.458633    0.439772   -0.342928 
H -0.539985  -0.519136   -0.830303  -0.942833   -0.38588    -0.275323 
H  2.49467   -0.588906   -1.0465     0.00768589  0.0452788   0.127836 
H -0.648981  -0.972361   -3.11105    0.526069   -0.456756   -0.147637 
H -0.605705  -2.20411    -5.23676   -0.448705   -0.10621    -0.199199 
H  3.39134   -3.3514     -4.61532    0.922981   -0.442038   -0.0556881
H  3.35099   -2.33026    -2.32541   -0.0512762   0.218137   -0.192537 
H -0.863382  -0.765949    1.6109    -0.415868   -0.544348    0.0348353
H -0.450625   0.204625    3.81101   -0.606548   -0.171658    0.815832 
36
Energy=-232.040617415 Properties=species:S:1:pos:R:3:forces:R:3
C  5.9077    -2.33755   -2.12207    1.91278   -0.852567   -0.196236 
N  5.74711   -1.33883   -1.07863    3.00306    0.238587   -1.6599   
C  6.74305   -0.257556  -1.28391   -0.588553   0.482591    0.608467 
C  4.49292   -1.00474   -0.707441  -3.27972   -0.147517    1.45015  
C  3.55911   -0.493082  -1.60767   -0.475797   1.06787     0.389404 
C  2.23028   -0.30632   -1.23687    0.319943  -0.26774     1.25853  
C  1.78585   -0.592899   0.0787563  1.2679     0.201938   -1.57157  
C  0.432057  -0.413662   0.50183   -1.6611     2.33475    -0.214553 
C -0.279715   0.730955   0.310959   1.98125   -0.786661    0.475339 
C -1.56493    1.14837    0.840772  -1.05316   -1.43663    -0.594539 
C -1.89457    1.50346    2.14131    1.46917    0.167217    0.216433 
C -3.18475    1.78691    2.4859    -0.836634   0.769863   -0.498079 
C -4.18365    1.78886    1.5057     1.52435   -0.883769   -0.0361335
N -5.47188    2.23394    1.80793   -2.59997    1.30174     0.707899 
O -6.41061    1.46801    1.95545    0.868083  -0.451268   -0.299542 
O -5.64337    3.44343    1.92013    0.755668  -0.365251   -0.106729 
C -3.89236    1.3162     0.229188   0.377077   0.199978    0.696573 
C -2.5946     0.961896  -0.0915246 -0.528301   0.183176    0.226324 
C  2.72177   -1.03267    1.00074    0.528824  -0.53543    -0.81355  
C  4.00479   -1.34976    0.590122   0.0604886  0.828441   -1.3489   
H  6.85075   -2.09998   -2.68198   -0.974684  -0.0772784  -0.0242352
H  5.15863   -2.62383   -2.87323   -0.296998   0.530967    0.659999 
H  6.25211   -3.20712   -1.55899   -0.554513  -0.760248   -0.184022 
H  7.49273   -0.519203  -2.03689   -0.362576   0.144858    0.140552 
H  6.30736    0.747764  -1.53916    0.197308  -0.837886    0.219122 
H  7.27032   -0.19693   -0.335369   0.141981   0.460979    0.176309 
H  3.94242   -0.0265565 -2.50894   -0.258005  -0.491905   -0.265423 
H  1.48596    0.0759237 -1.89139   -0.206724   0.21155    -0.661511 
H  0.0189645 -1.22195    1.03618   -0.506154  -0.625576    0.760439 
H  0.172212   1.52059   -0.273701   0.288787   0.0385334  -0.129097 
H -1.0916     1.63615    2.88511   -0.484956  -0.265589   -0.419638 
H -3.42589    2.14143    3.46264   -0.0931383  0.00486911  0.48289  
H -4.69456    1.28002   -0.452366  -0.575115  -0.20239    -0.834902 
H -2.38529    0.509963  -1.0543     0.0320823  0.284363    0.0900751
H  2.42178   -1.19973    2.00489   -0.142095  -0.216463    0.64071  
H  4.65571   -1.83639    1.25852    0.749447  -0.248103    0.659339 
36
Energy=-231.99483003 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74414   0.131877   -1.78153  -1.26884   -2.09206    -1.50239   
N  6.0177    0.475992   -0.579748  4.94662    1.6015      0.959221  
C  6.64298   1.74063    -0.119438 -1.0319     0.00446466  0.42385   
C  4.68769   0.297633   -0.432536 -2.8012    -1.6444      0.00551467
C  3.75577   0.897024   -1.27896  -0.782658   0.630392    0.589523  
C  2.404     0.572309   -1.20514   0.164567  -0.726865    1.11508   
C  1.91988  -0.349786   -0.24291   1.52006    1.30778    -0.757815  
C  0.536767 -0.700176   -0.144775 -2.72136    1.30071     1.03454   
C -0.415313  0.137992    0.349407  0.497475   2.31785     0.00788275
C -1.85307   0.154782    0.689042  1.21253   -3.17096    -0.562488  
C -2.82078   1.13031     0.884082  1.21383    1.20043    -0.483853  
C -4.12845   0.792062    1.08213  -0.434921  -0.534441   -0.414805  
C -4.51812  -0.550679    1.02058   1.03979    0.115169    0.162655  
N -5.86671  -0.911029    1.04746  -2.12844    0.197092    0.0856451 
O -6.23954  -2.07297     1.02489   0.942529  -0.0743766  -0.0109689 
O -6.69071  -0.00275109  1.07801   0.349      0.212215    0.0193293 
C -3.54559  -1.54415     0.950143  0.381073   0.596598    0.011434  
C -2.21413  -1.19284     0.822182 -1.53832   -0.666473    0.443574  
C  2.82763  -0.895477    0.650178  0.687472   0.0607691  -0.77554   
C  4.18393  -0.67833     0.481076  0.0185056  1.27864    -0.935338  
H  6.8426   -0.981278   -1.88395   0.231772   0.466564    0.533539  
H  7.73806   0.555961   -1.98051  -0.715774   0.140578    0.639605  
H  6.0611    0.324806   -2.61102   0.245445   0.550651   -0.72958   
H  7.69887   1.60661     0.134733 -0.208164  -0.214728   -0.285247  
H  6.54909   2.59898    -0.840588 -0.0202452 -0.681812    0.428281  
H  6.13359   1.98612     0.808833 -0.0606747  0.419945    0.115594  
H  4.07303   1.78308    -1.8185   -0.0760545 -0.373184   -0.465315  
H  1.66182   1.00085    -1.83285  -0.196784   0.434797   -0.536076  
H  0.293902 -1.68658    -0.423212 -0.314072  -1.05785    -0.268061  
H -0.12666   1.15233     0.588972  1.109      0.344511   -0.149603  
H -2.54142   2.19334     0.797332 -0.131789  -0.590775    0.155627  
H -4.8846    1.54163     1.14733  -0.296131   0.321589    0.17746   
H -3.88915  -2.5396      0.969812 -0.12899   -1.02077     0.0304608 
H -1.45146  -1.96227     0.858277 -0.263002   0.149748   -0.20946   
H  2.47799  -1.54465     1.41342  -0.141575  -0.484844    0.469413  
H  4.87099  -1.22663     1.05949   0.701251  -0.318466    0.678309  
36
Energy=-232.431549382 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88547   -0.681033   0.0124726  0.818879   -0.835827    -1.6785   
N  6.00069    0.400339  -0.377227   3.58962     1.20265      0.794697 
C  6.63316    1.22429   -1.43667   -0.44287    -0.377954    -0.0786559
C  4.66581    0.199489  -0.390355  -3.12729    -0.533913     1.14756  
C  4.05851   -0.727429  -1.23664   -0.894379    0.48604     -0.713069 
C  2.70428   -1.02844   -1.11988    0.00706917  0.747747     0.992789 
C  1.88519   -0.37707   -0.163157   1.10887    -0.276184    -0.868072 
C  0.485717  -0.665246  -0.0772869 -1.43516     1.56186      0.518619 
C -0.414636   0.29505    0.269694   0.58126    -0.225762    -1.01954  
C -1.86634    0.273043   0.34683    0.406621   -0.0553669    0.591241 
C -2.70776   -0.455681  -0.482109   0.794518   -0.807946    -0.591454 
C -4.04547   -0.541766  -0.2237    -0.607583   -0.0649833    0.63108  
C -4.57248    0.0526174  0.928496   1.18952     0.130568    -0.227211 
N -5.89576   -0.171969   1.31281   -2.42647    -0.439235    -0.100205 
O -6.21017   -0.420774   2.46557    1.01705     0.320056     0.0372282
O -6.75374   -0.137052   0.436725   0.537138    0.0227853   -0.268426 
C -3.76741    0.886858   1.69899    0.435119   -0.500378    -0.586023 
C -2.42722    1.02596    1.38737   -0.520106    0.262837    -0.0412869
C  2.46369    0.597959   0.633116   1.04027    -0.304227    -0.105356 
C  3.83396    0.790588   0.609438   0.174833   -0.650839    -1.32898  
H  6.7705    -1.57971   -0.649689  -0.478278    0.0650917    0.469918 
H  6.98646   -1.05724    1.03989   -0.625633    0.746724    -0.206403 
H  7.83897   -0.306041  -0.364425   0.444865   -0.326747     0.982614 
H  6.49853    2.29781   -1.27272    0.00686962 -0.136411     0.314277 
H  7.72943    1.0126    -1.57463   -1.2371      0.264088     0.191784 
H  6.09702    0.98486   -2.35136    0.200411    0.0826438   -0.594171 
H  4.60518   -1.01937   -2.12702    0.00441863 -0.530789     0.280607 
H  2.20302   -1.73052   -1.73982    0.0236281  -0.488736    -0.556061 
H  0.176843  -1.65865   -0.24236   -0.364739   -0.917265    -0.288508 
H -0.0567127  1.30789    0.394717   0.29145    -0.000426611  0.220261 
H -2.27612   -1.03765   -1.31313   -0.257701    0.455414     0.454018 
H -4.67769   -1.16947   -0.810338  -0.325978   -0.153484    -0.348942 
H -4.22977    1.35869    2.51932   -0.177144    0.575476     0.815001 
H -1.82281    1.74332    1.93058   -0.0134066  -0.30197      0.0714672
H  1.85664    1.13662    1.31689   -0.213694    0.263193     0.565891 
H  4.28083    1.41225    1.33131    0.475108    0.741275     0.5218   
36
Energy=-232.565107312 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85483   -0.557573  -1.0863    -0.967742   0.742126  -1.77871  
N  6.07535   -0.0962666  0.0424197  3.39689    0.038647   1.45219  
C  6.7674     1.05424    0.674529  -0.22869   -0.494936   0.0664167
C  4.7257    -0.125575   0.0450506 -3.07952   -1.49578   -0.0912771
C  3.96103    0.61509   -0.855442  -0.738268   0.712431   0.561508 
C  2.58147    0.446366  -0.936161  -0.0299041 -0.723711   1.10326  
C  1.89883   -0.455448  -0.0810295  1.55644    1.017     -0.55123  
C  0.483718  -0.653101  -0.135819  -1.71807    1.63954    0.367778 
C -0.426471   0.33221    0.0963827  0.855901  -0.590235  -0.654734 
C -1.86994    0.252112   0.0848559  0.447082   0.492768  -0.245213 
C -2.58235   -0.915741  -0.14912    0.617219  -0.972777   0.0936581
C -3.94548   -0.932793  -0.0767597 -0.561234   0.200616   0.491315 
C -4.63771    0.221942   0.30533    1.09142    0.162411  -0.107588 
N -6.00961    0.187392   0.562141  -2.21092   -0.684909  -0.0748468
O -6.53642    0.886341   1.41276    0.974955   0.37297   -0.0630288
O -6.68663   -0.601096  -0.0896213  0.503581  -0.122268  -0.143824 
C -3.94994    1.42663    0.421377   0.557418  -0.692986  -0.0133762
C -2.57493    1.44837    0.274954  -0.491912   0.10179   -0.0693867
C  2.6406    -1.14211    0.86642    0.867084  -0.0718175 -0.683078 
C  4.02285   -1.07639    0.846875   0.0944941  1.29787   -0.818886 
H  6.22923   -0.802444  -1.98516   -0.0481294 -0.339569   0.903257 
H  7.59407   -1.36445   -0.987348  -0.383782   0.313233   0.658351 
H  7.32221    0.362302  -1.44297    0.948162  -0.253972  -0.39557  
H  6.08846    1.76575    1.15438   -0.126446  -0.459697   0.0855178
H  7.55445    0.74594    1.41692   -0.744541   0.083204  -0.707562 
H  7.23282    1.58513   -0.151882   0.463679   0.518237   0.203122 
H  4.42991    1.4816    -1.30949   -0.0580725 -0.349675  -0.502198 
H  1.96216    0.985719  -1.61      -0.0871549  0.461412  -0.546262 
H  0.171907  -1.64362   -0.312311  -0.401584  -0.990939  -0.0432664
H -0.0613115  1.3403     0.237767   0.196648  -0.0189074  0.150533 
H -2.03504   -1.85819   -0.315951  -0.393453   0.616505  -0.0113026
H -4.488     -1.84622   -0.172604  -0.283907  -0.369673  -0.185035 
H -4.52791    2.27703    0.649648  -0.314716   0.946333   0.176305 
H -2.0513     2.39748    0.275582  -0.0347097 -0.175824   0.226958 
H  2.1422    -1.77982    1.55281   -0.25256   -0.485514   0.421341 
H  4.57966   -1.72598    1.45944    0.584347  -0.423897   0.724864 
36
Energy=-232.714522478 Properties=species:S:1:pos:R:3:forces:R:3
C  6.70245   0.522103  -1.07416     2.13154    -0.109235  -0.176807  
N  6.08789  -0.0332096  0.120021    3.22966     1.11104    0.648889  
C  6.80305   0.483649   1.31341    -0.898471   -0.271192   0.269844  
C  4.74202  -0.133176   0.152164   -3.20109    -1.09504   -0.580731  
C  3.90736   0.974141   0.00594316 -0.94562     0.159289   0.865802  
C  2.52863   0.824273  -0.115894    0.279047   -1.10608    0.221045  
C  1.91916  -0.454658  -0.0576752   0.710548    1.00658    0.203224  
C  0.510779 -0.673328  -0.160629   -1.15663     1.61159    0.214556  
C -0.434043  0.294155  -0.00414375  0.537059   -0.255598  -0.789789  
C -1.87476   0.215572  -0.137595    0.600065    0.350059   0.26665   
C -2.55079  -0.826606  -0.756477    0.695136   -1.02914   -0.159493  
C -3.91438  -0.888721  -0.736344   -0.486113    0.0612685  0.46808   
C -4.64539   0.070005  -0.0256697   1.01537    -0.181146  -0.588466  
N -6.02215  -0.0871048  0.142914   -2.11215     0.116858   0.534395  
O -6.7152   -0.626825  -0.704435    0.804005   -0.206573  -0.34827   
O -6.53368   0.34066    1.17259     0.658687    0.191891  -0.00336582
C -3.99207   1.18458    0.492642    0.515973   -0.616804  -0.235832  
C -2.61491   1.27516    0.404285   -0.561738    0.157295  -0.122739  
C  2.73309  -1.55437    0.160364    1.07503     0.405862  -0.513393  
C  4.10975  -1.4142     0.138776    0.0398409   1.43455    0.297288  
H  7.62334   1.08087   -0.759481   -0.919949    0.106915  -0.31385   
H  6.20724   1.13587   -1.83925    -0.523859   -0.38712    0.634094  
H  7.17359  -0.356406  -1.51921    -0.276567   -0.104136  -0.90693   
H  7.87472   0.607272   1.12985    -0.394134   -0.0433496 -0.139172  
H  6.3932    1.44385    1.73255     0.216627   -0.669436  -0.387794  
H  6.70854  -0.307386   2.05284    -0.104226    0.110447   0.410818  
H  4.33036   1.94763    0.230106   -0.0751103   0.0690051 -0.612294  
H  1.85732   1.63914   -0.233519    0.00926144  0.715586  -0.103162  
H  0.232886 -1.67469   -0.332544   -0.418492   -0.951718  -0.0648146 
H -0.101252  1.31364    0.135441    0.103504   -0.0343712  0.306954  
H -1.97536  -1.65603   -1.1998     -0.3628      0.589253   0.162898  
H -4.43058  -1.73165   -1.13744    -0.266075   -0.292229  -0.31605   
H -4.59726   1.90658    0.963593   -0.348538    0.829113   0.457495  
H -2.11619   2.18218    0.726119   -0.0452536  -0.242457   0.170101  
H  2.2918   -2.51404    0.26282    -0.178925   -0.664485  -0.00711877
H  4.71665  -2.27381    0.139521    0.654374   -0.766484   0.237936  
36
Energy=-232.176050353 Properties=species:S:1:pos:R:3:forces:R:3
C  5.31315  -3.52737    0.577689   1.3547    -1.04677    1.25234  
N  3.96472  -3.80827    1.0398     1.82875   -2.23337    0.196551 
C  4.00612  -4.64064    2.2674    -0.123075   0.69518   -0.173343 
C  3.03488  -2.83745    0.91604   -2.30803    2.32217   -1.33994  
C  3.1534   -1.60415    1.55565   -0.977216   0.246241   0.639814 
C  2.26519  -0.566379   1.28675   -0.742302  -0.614579  -0.956023 
C  1.18611  -0.736589   0.382793   1.49373   -1.03987    0.835688 
C  0.199096  0.263095   0.121236   0.340396   3.02686   -1.15668  
C  0.45937   1.41763   -0.551442   0.881347  -1.28838    1.78322  
C -0.360521  2.59289   -0.789894  -1.54196   -0.926248  -0.741893 
C -0.709646  3.61268    0.0843529  1.15424   -0.416596   0.876457 
C -1.57399   4.59837   -0.29639   -0.130768   0.580592  -0.818681 
C -2.06557   4.62665   -1.6064     0.533253  -1.03872    0.933293 
N -2.81072   5.7207    -2.04963   -1.27299    1.94346   -1.17871  
O -3.76562   6.14756   -1.42068    0.447274  -0.624819   0.578716 
O -2.48452   6.25245   -3.1059     0.366959  -0.699453   0.204876 
C -1.82423   3.548     -2.45257    0.453205   0.316919   0.600039 
C -1.00449   2.51649   -2.03233   -0.460055   0.539814  -0.163978 
C  1.01711  -1.98098   -0.20229    1.05684   -0.296104   0.212413 
C  1.9812   -2.96065   -0.0407988  0.710115   0.541768   1.23086  
H  5.97284  -3.27226    1.44891   -0.305507   0.580728  -0.301315 
H  5.58794  -2.84307   -0.236886  -1.07422   -0.286518   0.276522 
H  5.66973  -4.53967    0.377922   0.376732  -0.0324198 -0.822856 
H  3.75797  -5.68717    2.06577    0.232394   0.0972463 -0.262977 
H  4.98779  -4.59918    2.81534   -0.835526   0.109066  -0.554871 
H  3.21495  -4.25613    2.90587    0.0148788 -0.0368728  0.360332 
H  3.79478  -1.55769    2.42933    0.316441   0.342696  -0.369971 
H  2.32166   0.389275   1.74723    0.310301   0.477833   0.451152 
H -0.767852  0.0581679  0.485264  -1.04566   -0.0597818  0.306244 
H  1.45848   1.56874   -0.93684    0.288113  -0.205928   0.0135498
H -0.219621  3.6704     1.07033   -0.39853   -0.14838   -0.532921 
H -1.77663   5.42707    0.343973  -0.210181   0.279886   0.354336 
H -2.26911   3.59082   -3.40629   -0.337843  -0.22311   -0.93937  
H -0.889698  1.63632   -2.65451    0.165991   0.229501   0.0463591
H  0.183973 -2.14606   -0.838567  -0.462738  -0.15086   -0.483529 
H  1.92757  -3.83849   -0.618538  -0.0990447 -0.961172  -0.355709 
36
Energy=-233.183867319 Properties=species:S:1:pos:R:3:forces:R:3
C -0.626729   5.17754  -2.50311   -0.942612  -0.711045   -0.34428   
N  0.12425    4.54632  -1.45693    0.115601   0.984974   -0.480328  
C  1.38254    5.07931  -1.13916    1.75779    0.55921     0.156785  
C -0.196502   3.31995  -0.953444  -0.551987  -1.756       1.31119   
C -0.380977   2.18357  -1.77455   -0.0867529  0.543268    0.331674  
C -0.816944   0.982041 -1.26317    0.423327   0.0605865  -0.0821158 
C -1.02876    0.78269   0.100566   0.770004   0.327222   -0.186579  
C -1.438     -0.460197  0.657728  -0.606499   0.132945    0.276221  
C -1.40771   -1.66979   0.0941787  0.953904  -0.0525575  -0.998118  
C -1.94254   -2.86253   0.646713  -0.458628  -0.544304    0.954293  
C -2.67109   -2.83784   1.87951    0.624217   0.287569   -0.448439  
C -3.11148   -3.99864   2.45868   -0.248234  -0.706396   -0.533822  
C -2.90436   -5.2017    1.76068   -0.352322  -0.223214   -0.102404  
N -3.41485   -6.44901   2.31062   -0.149197   1.34458     0.67526   
O -3.81103   -6.37984   3.47177    0.198216  -0.393505   -0.616972  
O -3.45463   -7.43264   1.61137    0.114554  -0.178277   -0.0950613 
C -2.27976   -5.21114   0.505835  -0.231349  -1.73208     1.0768    
C -1.74097   -4.09992  -0.0182676 -0.302239   1.93147     0.710394  
C -0.704628   1.84789   0.935837  -0.309669   0.863041    0.559378  
C -0.343478   3.08868   0.466248   0.0143667 -0.36466    -2.18109   
H -1.50966    5.59026  -2.0049     0.0607546  0.849343   -0.272396  
H -1.06515    4.41679  -3.14062    0.0394259 -0.318375   -0.487842  
H -0.0899972  5.87677  -3.16504   -0.0794943 -0.231681    0.808748  
H  1.51012    6.18791  -1.14468   -0.623166  -0.729317   -0.0635079 
H  1.62489    4.70851  -0.16874    0.351521   0.0519539   1.02799   
H  2.20279    4.66821  -1.77084   -0.269227   0.20335    -0.263449  
H -0.130761   2.25831  -2.82272   -0.218626   0.0533842  -0.0719607 
H -0.907248   0.136939 -1.91112   -0.187313  -0.217666   -0.382744  
H -1.90992   -0.391798  1.61352   -0.113194   0.278967    0.530929  
H -0.808531  -1.77204  -0.816471  -0.43576   -0.141208    0.0866352 
H -2.80755   -1.88611   2.40712   -0.0498933 -0.57625    -0.337896  
H -3.70147   -4.04036   3.36546    0.267926   0.141082    0.00696026
H -2.12587   -6.17251   0.0403991 -0.122019  -0.112064   -0.101948  
H -1.19165   -4.11934  -0.917518   0.403996   0.00570718 -0.791352  
H -0.803297   1.78577   2.01544   -0.0722365 -0.358827   -0.113831  
H -0.233099   3.87897   1.15536    0.314816   0.728774    0.442879  
36
Energy=-232.605096235 Properties=species:S:1:pos:R:3:forces:R:3
C -2.72926     4.73933   -2.83744    0.952458  -0.481101   -0.0298946
N -3.30909     4.13483   -1.67312   -0.943227  -0.626707   -0.312254 
C -4.26628     4.8179    -0.904358  -1.80671    1.65764    -0.149787 
C -2.80923     3.0029    -1.09932    0.526715  -2.30262     0.708723 
C -1.45472     2.87882   -0.712663  -0.610247   0.0141198  -0.327937 
C -0.940347    1.69164   -0.242263  -0.131991   0.0894942   0.154595 
C -1.73176     0.56125   -0.0416566 -0.410517   0.886314    0.058021 
C -1.25473    -0.67838    0.467623   0.42529   -0.698084    0.0766621
C  0.00216902 -1.12764    0.46746   -0.178026   2.25449     0.095378 
C  0.388669   -2.40773    0.947765   1.00717   -2.02309     1.06008  
C  0.606658   -2.68584    2.33569   -0.169112   1.07494    -1.09561  
C  1.10409    -3.89664    2.73989   -0.221755  -1.2587     -0.605357 
C  1.30741    -4.88444    1.75991   -0.144932   0.428674    0.206157 
N  1.78825    -6.19303    2.17955   -1.13165   -0.424036    0.152288 
O  0.992529   -6.84178    2.85481    0.844672   0.519294   -0.352346 
O  2.8703     -6.57714    1.8058    -0.0921083  0.160192    0.018266 
C  0.997678   -4.64249    0.414401   1.45646   -1.97755     0.881655 
C  0.621409   -3.42728   -0.0115693 -0.640878   1.90931     1.44526  
C -3.09541     0.715613  -0.274143  -0.782939  -0.00447495 -0.420677 
C -3.64111     1.85402   -0.818871   1.81683    1.33632    -0.210535 
H -2.78692     3.97745   -3.62123   -0.449576   0.447618   -0.529391 
H -1.65796     4.82601   -2.68856    0.546638   0.419646    0.139206 
H -3.0924      5.73943   -3.12569   -0.286688  -0.803587    0.291879 
H -4.98361     4.27013   -0.248093   0.886681  -0.140546   -0.718443 
H -3.71351     5.51      -0.309898   0.2545     0.810209    1.29127  
H -4.88178     5.48549   -1.54959    0.0186551 -0.539681    0.0715974
H -0.824668    3.75539   -0.75167    0.0850322 -0.0442971  -0.20148  
H  0.0793079   1.64983    0.0751501  0.472612   0.0677084  -0.0139826
H -2.00189    -1.35393    0.823038  -0.53618   -0.364239    0.0197816
H  0.784266   -0.397475   0.235228   0.0017501 -0.500013   -0.248571 
H  0.450252   -1.89239    3.07645   -0.0339802 -0.335557   -0.464894 
H  1.25035    -4.17945    3.77464    0.10824    0.300493   -0.0761634
H  1.20719    -5.43412   -0.288432  -0.0983264 -0.13359    -0.0957718
H  0.475444   -3.21724   -1.034     -0.209937   0.172233   -0.826831 
H -3.80281    -0.0934215 -0.118645   0.331329  -0.146454    0.134319 
H -4.66249     1.8514    -1.08039   -0.856255   0.255636   -0.125202 
36
Energy=-232.826538235 Properties=species:S:1:pos:R:3:forces:R:3
C -6.90944   -0.811753   0.790078    0.293583  -1.07052    -0.905091  
N -6.09206    0.10055    0.0400858  -0.508017   0.325981    1.07433   
C -6.67624    1.03725   -0.826257   -1.3317     0.682622   -0.941807  
C -4.73533   -0.0315167 -0.00699967  2.53056    0.371108    0.367379  
C -4.09978   -1.22072   -0.433002   -0.418503   0.546667    0.370667  
C -2.73377   -1.37773   -0.364996    0.230129   0.124018   -0.144617  
C -1.88333   -0.353963   0.0509664  -0.612651   1.1087     -0.151668  
C -0.459248  -0.404926   0.0364912   0.735186  -0.87467    -0.454822  
C  0.4492     0.549916   0.247739   -1.72551    0.951997    0.891148  
C  1.86338    0.434498   0.190064    1.91133   -0.723722   -0.844401  
C  2.48798    0.138892  -1.0644     -1.02945   -0.178164    0.735931  
C  3.83584   -0.0941417 -1.14047     0.95432    0.594209    0.719772  
C  4.59629    0.0546807  0.0330012  -0.228636   0.0160421  -0.271892  
N  6.03738   -0.139858  -0.0372061  -0.0206599  1.11149    -0.47613   
O  6.6179     0.581424  -0.845147   -0.336922  -0.796425    0.475371  
O  6.56698   -0.92412    0.712806   -0.120994   0.00643724  0.00741442
C  3.99631    0.442813   1.23892     2.23795   -1.03978    -0.200887  
C  2.6649     0.560317   1.35441    -1.72883    0.213765   -1.80859   
C -2.48403    0.870781   0.327664   -0.71978    0.734544    0.587436  
C -3.84683    1.05161    0.350804   -0.68574   -1.98243    -0.607639  
H -6.22783   -1.56684    1.19427    -0.217984   0.367458    0.670252  
H -7.47199   -1.38592    0.0612163  -0.78948   -0.270014   -0.281421  
H -7.64063   -0.405345   1.50797     0.756051   0.226358   -0.127449  
H -7.17098    1.94081   -0.397184    0.315211  -0.558411    0.182883  
H -5.9111     1.3498    -1.50066     0.616274   0.653519   -0.432295  
H -7.42343    0.565486  -1.50448    -0.0191429 -0.0344003   0.470103  
H -4.70669   -2.00544   -0.860465   -0.0242251 -0.111679    0.203941  
H -2.28931   -2.27755   -0.732378    0.131843  -0.504331   -0.0449872 
H -0.0837772 -1.36969   -0.226529    0.366299  -0.651913   -0.281067  
H  0.0792854  1.49909    0.648976    0.209081  -0.0769468  -0.162125  
H  1.86809    0.0177701 -1.96097     0.206637   0.160053    0.52294   
H  4.36983   -0.280702  -2.06358    -0.254141  -0.16012     0.0395168 
H  4.63425    0.508119   2.10685     0.0790319  0.114192    0.0992043 
H  2.20297    0.762738   2.27984    -0.394801   0.252759    0.751899  
H -1.90874    1.74093    0.629362    0.125719  -0.273484   -0.0977177 
H -4.23006    1.97378    0.688988   -0.532034   0.745093    0.0644101 
36
Energy=-232.955045811 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0803252 -5.16679   2.21338   1.43152   -1.09043    0.225183 
N  0.721591  -4.30698   1.25395  -1.58468    0.412605  -0.183842 
C  2.01178   -4.54258   0.755286  1.43138   -0.813648   0.179504 
C  0.167446  -3.08346   1.01672  -0.980504   2.11774   -1.25131  
C -0.127435  -2.16674   2.05222  -0.0151602 -0.552875  -0.451407 
C -0.791575  -0.985768  1.80832   0.0607205  0.148911  -0.0867274
C -1.14593   -0.57906   0.52248   0.857893  -0.48009   -0.804914 
C -1.72533    0.680555  0.193989 -0.600288   0.455328   0.888063 
C -1.73089    1.37025  -0.948777  0.130446  -1.83519   -0.513067 
C -2.31877    2.65244  -1.11078  -1.07146    1.39904   -0.194722 
C -3.63256    2.96158  -0.631636  0.806129  -0.836411  -0.189183 
C -4.20909    4.17589  -0.895991  0.593703   0.918206  -0.0425271
C -3.43716    5.13716  -1.57242  -0.0136     0.172679   0.175726 
N -3.99659    6.45805  -1.81974  -0.492206  -0.795864   1.0497   
O -5.0418     6.70136  -1.22111   0.555677   0.119743  -0.599068 
O -3.40115    7.22644  -2.53604   0.0446452  0.0561148 -0.143846 
C -2.11516    4.86629  -1.9516   -1.12229    1.67522   -0.86296  
C -1.57871    3.6456   -1.80354  -0.950214  -1.64855    1.01195  
C -0.726289  -1.40011  -0.520194  0.0809624 -0.960517  -0.677745 
C -0.132938  -2.62435  -0.321044  0.0968838  0.0169217  2.15129  
H  0.902076  -5.38904   2.90146  -0.468197  -0.0467558  1.03143  
H -0.0674774 -6.12452   1.72523  -0.43798   -0.448763  -0.329325 
H -0.876598  -4.90298   2.69282   0.865005   0.563242  -0.437786 
H  2.18911   -5.44406   0.121906 -0.545448   0.349537   0.376726 
H  2.28859   -3.67271   0.203351  0.175062   0.49777   -0.754948 
H  2.77755   -4.57429   1.56364  -0.31016   -0.297688   0.0500691
H  0.21832   -2.38825   3.05134  -0.200549  -0.112005   0.0515532
H -0.961637  -0.302747  2.61253  -0.173303   0.20693    0.436387 
H -2.18801    1.14888   1.03514  -0.146651   0.520082   0.621954 
H -1.38248    0.842182 -1.84237   0.329074   0.642941   0.156949 
H -4.21545    2.18823  -0.116926  0.417099   0.327578  -0.221001 
H -5.17949    4.48201  -0.526241  0.011936  -0.26579   -0.18016  
H -1.59127    5.6381   -2.49418   0.0959116  0.169968   0.071991 
H -0.618084   3.41253  -2.16916   0.832963  -0.193442  -0.219145 
H -0.9236    -1.15878  -1.56036  -0.104465   0.205299   0.234561 
H  0.0446417 -3.2433   -1.1559    0.400154  -0.597851  -0.569358 
36
Energy=-232.675528272 Properties=species:S:1:pos:R:3:forces:R:3
C -5.62973  -0.848363  3.64839   -1.51615    -0.934356    -0.571532  
N -5.47967  -0.165643  2.39052    0.568852    0.74217      1.42569   
C -6.57494   0.327312  1.66545   -1.48445     0.111918    -0.65877   
C -4.26494  -0.195859  1.77093    2.27331     0.710711    -1.27651   
C -3.59755  -1.40332   1.46073   -0.353369    0.633643     0.346854  
C -2.32275  -1.41486   0.941118   0.10736     0.0952989   -0.149989  
C -1.63824  -0.244994  0.613651  -1.15145     0.800494    -0.309765  
C -0.370268 -0.204337 -0.0345094  0.912393   -0.741183     0.077939  
C  0.11845   0.63029  -0.954391  -1.53308     0.949529     1.2844    
C  1.40181   0.504017 -1.54889    2.01745     0.0350195   -0.569226  
C  2.60506   0.417891 -0.776885  -1.3762      0.232329     0.00505403
C  3.83175   0.406422 -1.38675    0.279127   -0.577288    -1.19237   
C  3.86728   0.390898 -2.79244   -0.0929188  -0.0320931    0.387436  
N  5.16061   0.328428 -3.45802   -0.0475102  -1.18355      0.187527  
O  5.8255   -0.672682 -3.20167   -0.304268    0.956325    -0.0968482 
O  5.46925   1.19691  -4.23811   -0.11217     0.000156737  0.0794365 
C  2.68504   0.373493 -3.54534    2.2534      0.588313    -0.928427  
C  1.48198   0.501998 -2.96576   -0.425325   -0.0143862    2.32073   
C -2.34273   0.94499   0.771903  -0.482311    0.826567     0.447354  
C -3.58369   1.01153   1.36018   -0.356151   -2.16258      0.396135  
H -5.72281  -1.90068   3.36189    0.554239   -0.552068     0.843802  
H -6.636    -0.618022  3.98264   -0.243611    0.315371     0.35275   
H -4.95838  -0.650104  4.49994    0.173995    0.0217979   -0.977031  
H -7.40297   0.827559  2.22171    0.821785   -0.360021     0.0568992 
H -6.17562   1.01177   0.951299   0.12217     0.879212    -0.499611  
H -7.05414  -0.446108  1.02277   -0.041647   -0.156658     0.403138  
H -4.12586  -2.33523   1.59962    0.105098   -0.0252527    0.199751  
H -1.86811  -2.34754   0.684981   0.211968   -0.461937     0.0388651 
H  0.255041 -1.02393   0.2451     0.432003   -0.728945    -0.0745544 
H -0.456095  1.54288  -1.1437     0.104223   -0.401083    -0.55095   
H  2.54711   0.443227  0.317996  -0.111438   -0.0669323   -0.560204  
H  4.77189   0.30111  -0.860335  -0.203923    0.224737     0.124215  
H  2.78588   0.392827 -4.61958   -0.00615639 -0.131042    -0.14191   
H  0.59726   0.580796 -3.53308   -0.748742   -0.0258696   -0.450234  
H -1.91254   1.90888   0.516976   0.242264   -0.263606    -0.0720651 
H -4.00088   1.95951   1.55746   -0.588773    0.695254     0.102017  
36
Energy=-232.884541924 Properties=species:S:1:pos:R:3:forces:R:3
C -0.800324  -4.95397  -2.5807   -1.66197    -0.743888   0.0900035
N -0.771589  -4.70502  -1.16436   0.879314   -0.207246  -1.331    
C -0.864408  -5.75064  -0.233465 -0.339416   -1.31171    1.18     
C -0.882368  -3.42564  -0.704716  0.518136    2.25823    1.28271  
C -1.97096   -2.58735  -1.03913   0.59977    -0.380765   0.0445388
C -2.00995   -1.26383  -0.662263 -0.065446   -0.177886   0.120615 
C -1.02442   -0.684469  0.136152 -0.240993   -0.780466   0.158161 
C -1.03333    0.668622  0.575084  0.385373    0.682334  -0.0131707
C -1.69565    1.69409   0.035292 -1.22333    -1.01686   -0.810064 
C -1.63855    3.05889   0.421909  0.886039    1.42936    0.734357 
C -0.364006   3.68704   0.60125  -0.551264   -1.02537    0.131549 
C -0.273219   4.96972   1.0738   -0.780926    0.735761  -0.0509586
C -1.46914    5.67712   1.29017   0.788927    0.0164623 -0.0623741
N -1.36828    7.0627    1.72717  -1.45791    -0.184815  -0.702522 
O -2.13039    7.824     1.13588   0.558009   -0.183123   0.486946 
O -0.63531    7.36789   2.63694   0.247441   -0.176681  -0.212408 
C -2.71394    5.09314   1.01761   0.263885    2.02482    1.13664  
C -2.82202    3.80279   0.66678   1.70647    -1.36611   -0.800517 
C -0.0265451 -1.53773   0.598306  0.828589   -0.459648   0.0902994
C  0.0974203 -2.84317   0.184868 -1.82756    -0.160239  -1.33714  
H -1.70785   -4.45343  -2.9328    0.44849     0.410531  -0.830273 
H -1.06899   -6.00041  -2.68141   0.209411   -0.445065  -0.198961 
H  0.0962507 -4.79444  -3.20188  -0.240332    0.488352   0.658363 
H -0.611004  -6.78548  -0.565385 -0.0204549   1.01671   -0.198003 
H -0.219963  -5.47863   0.571919  0.808169   -0.224314   0.893532 
H -1.86038   -5.8172    0.260949 -0.0614346  -0.0172514 -0.501202 
H -2.80892   -3.01649  -1.56876   0.0589346   0.0713984 -0.183552 
H -2.8683    -0.674128 -0.902433 -0.349475    0.174018  -0.252761 
H -0.375848   0.899517  1.38462   0.523578    0.031626   0.392271 
H -2.46913    1.44671  -0.69907   0.206007    0.181881   0.02586  
H  0.551918   3.10705   0.435542 -0.543151    0.229157  -0.0773114
H  0.657298   5.51068   1.19035  -0.00121315 -0.289451   0.134681 
H -3.59161    5.68203   1.23546  -0.0981921   0.120115  -0.100978 
H -3.7593     3.33533   0.549341 -0.776419   -0.382337  -0.149216 
H  0.770386  -1.19405   1.25093  -0.230106    0.310082  -0.0271867
H  0.9484    -3.39022   0.481848  0.553048   -0.647621   0.279072 
36
Energy=-232.715463326 Properties=species:S:1:pos:R:3:forces:R:3
C  3.41382    -3.24778   -0.831618  0.213452  -0.230961   -0.930319  
N  3.16644    -1.88639   -1.21604  -0.700318  -0.829971   -0.250549  
C  4.20775    -1.01422   -1.57166   2.19091    0.120041   -0.312192  
C  1.96009    -1.30422   -0.958778 -2.37118    1.29587    -0.12988   
C  1.3566     -1.33436    0.319695  0.366481  -0.142594   -0.698248  
C  0.0884612  -0.843763   0.535094  0.174396   0.371417    0.00384229
C -0.650862   -0.216766  -0.467228  1.32164    0.141979    0.0617119 
C -1.94142     0.340631  -0.251516 -0.968942   0.0443434   0.107553  
C -2.45898     0.834489   0.875369  2.01169    0.11728    -0.0725308 
C -3.8024      1.27264    1.0152   -1.90059    1.06519     0.0625867 
C -4.39772     2.22947    0.131302  1.21848   -0.702399    0.415021  
C -5.6604      2.70836    0.361804 -0.98072   -0.587236    0.672906  
C -6.38359     2.16486    1.4384    0.402823   0.202897   -0.486943  
N -7.74657     2.63071    1.65227  -0.525628  -1.26919     0.0455298 
O -8.61322     1.84796    1.26988   0.563333   0.784915    0.285391  
O -7.94533     3.67544    2.22419   0.186689  -0.0399447  -0.281363  
C -5.83517     1.15528    2.24141  -2.14733    1.2886      0.492681  
C -4.56078     0.760682   2.09996   1.49951    0.684931   -1.75696   
C -0.00815041 -0.0448201 -1.68983   0.0276701 -0.345287   -0.885799  
C  1.22285    -0.5869    -1.97491   0.597214  -1.01041     2.00225   
H  4.19519    -3.5445    -1.5384    0.462505  -0.341538    0.689249  
H  2.58298    -3.87299   -1.14173  -0.55934    0.00148973  0.157943  
H  3.61765    -3.49014    0.224257  0.300649   0.421931   -0.289728  
H  4.2128     -0.52105   -2.57268  -0.486454  -0.552343    0.453164  
H  4.24242    -0.262195  -0.81588   0.146166   1.25159     0.43867   
H  5.19746    -1.51432   -1.46579  -0.561797  -0.0155613  -0.305857  
H  1.92964    -1.71646    1.15184  -0.0881995 -0.238518   -0.0316248 
H -0.316757   -0.850804   1.524    -0.192103  -0.228324    0.407722  
H -2.60383     0.263114  -1.08587  -0.385432  -0.0279313  -0.584022  
H -1.75571     1.04331    1.68811  -0.468072  -0.388504    0.124889  
H -3.80566     2.64415   -0.693482 -0.221139  -0.347585    0.405842  
H -6.17784     3.39902   -0.291898  0.33864    0.103683    0.0677497 
H -6.43345     0.805533   3.06862  -0.109129  -0.174367    0.0251791 
H -4.11695     0.0681414  2.75889   0.353595  -0.617056    0.496483  
H -0.483808    0.458149  -2.52643  -0.260672   0.0693661   0.290512  
H  1.5904     -0.51925   -2.96079   0.551205   0.124194   -0.69086   
36
Energy=-232.959048096 Properties=species:S:1:pos:R:3:forces:R:3
C -5.60511     2.98271   -2.10784   -0.440858  -0.326776  -0.574948  
N -5.58923     1.81051   -1.27831    1.00532    1.08603   -0.127012  
C -6.72325     1.4764    -0.521329  -1.47261   -0.88467    1.24523   
C -4.40632     1.23035   -0.925457   2.09225   -1.58043    0.598417  
C -3.33293     1.96488   -0.370573  -0.489132  -0.302205  -0.443626  
C -2.10722     1.38699   -0.127797  -0.184213  -0.0692461  0.358047  
C -1.86609     0.0295749 -0.336728  -1.06132    0.298599   0.480285  
C -0.622283   -0.595885  -0.0460414  0.950067  -0.131883  -0.520878  
C  0.303573   -0.235166   0.845195  -1.07979    1.00662    0.896938  
C  1.58679    -0.811871   1.03445    1.33878   -0.913358  -0.584256  
C  2.38516    -1.15048   -0.105352  -1.07053    0.0319739  0.338063  
C  3.58258    -1.79926    0.0433486  0.55487    0.0290961  0.858971  
C  4.04232    -2.04       1.3503     0.245868   0.0242993 -0.822439  
N  5.34847    -2.66536    1.50509   -0.50002    0.716046   1.45717   
O  5.98561    -2.24193    2.46674   -0.0358542 -0.417841  -0.6065    
O  5.69574    -3.55748    0.769162  -0.0989572  0.222146  -0.261042  
C  3.30553    -1.61704    2.46524    1.80076   -1.41707    0.15615   
C  2.08006    -1.08654    2.33645   -0.906442   0.84292   -1.91857   
C -2.95791    -0.73473   -0.738173  -0.417451  -0.458274  -0.771691  
C -4.1762     -0.18989   -1.06892    0.274278   2.25228    0.41475   
H -6.59795     2.9233    -2.56485   -0.148005   0.830718   0.233782  
H -4.95571     2.83426   -2.96435    0.557713  -0.114802  -0.00302931
H -5.34359     3.96279   -1.67631   -0.422944  -0.314108   0.208002  
H -7.44189     2.27781   -0.227048   0.836763  -0.1639    -0.418142  
H -7.23457     0.756734  -1.12013   -1.34305   -0.654315  -0.457455  
H -6.49577     0.905481   0.407725   0.30158    0.627029  -0.34729   
H -3.50127     2.99554   -0.0944393  0.0761396  0.0807458 -0.225217  
H -1.33374     1.96705    0.327676   0.34923    0.361594   0.015295  
H -0.368009   -1.40429   -0.696239   0.045243  -0.605932  -0.355717  
H -0.00100927  0.496814   1.6003     0.179292  -0.0730704 -0.155915  
H  1.99578    -0.960858  -1.11292    0.158724   0.0817517  0.567635  
H  4.24787    -2.04357   -0.775054  -0.292156  -0.0959478 -0.0369724 
H  3.70236    -1.86169    3.43849    0.123465   0.0858687  0.108109  
H  1.48546    -0.851055   3.17417   -0.480895   0.24817    0.69334   
H -2.88486    -1.80619   -0.898689   0.352125   0.0821504  0.162846  
H -4.91642    -0.816833  -1.482     -0.79824   -0.384204  -0.162326  
36
Energy=-232.644215622 Properties=species:S:1:pos:R:3:forces:R:3
C -1.7794     2.60495     5.14769   0.91463   -0.598884   1.66771  
N -1.95316    1.24049     4.72393  -0.629516   0.267599  -1.53566  
C -1.97394    0.145975    5.60408  -0.793222  -1.10109    0.948986 
C -1.78865    0.948995    3.40169  -0.125942  -0.895086  -2.90728  
C -0.615206   1.28474     2.6876   -0.767149  -0.0405678  0.505325 
C -0.51135    1.08787     1.32903  -0.0552771 -0.354522  -0.172009 
C -1.51801    0.475748    0.583168  0.0399418 -0.6111     2.02425  
C -1.38897    0.182302   -0.803357  0.449585   0.294265  -1.49562  
C -0.781336  -0.834537   -1.41854  -0.568261  -1.01482    1.47646  
C -0.695539  -1.00836    -2.82785   0.514695  -0.409299  -1.28953  
C -0.521041  -2.30177    -3.41762   0.204954   0.613049   1.06083  
C -0.260223  -2.43423    -4.756    -0.476519   0.664796  -0.606669 
C -0.259109  -1.26972    -5.54427  -0.399883  -0.99484   -0.094706 
N -0.0685395 -1.41944    -6.98038   0.234313   1.68529    0.596614 
O -0.0456217 -0.347239   -7.58028  -0.0494949 -0.789671  -0.248462 
O  0.101434  -2.50691    -7.47695  -0.138615  -0.0327005  0.192842 
C -0.53015   -0.0151245  -4.98091   0.849576  -0.187273  -2.0519   
C -0.671418   0.143626   -3.65629  -0.258899  -1.65852    1.26621  
C -2.61382    0.00311852  1.29957  -0.759283   0.0801949  0.0810694
C -2.79748    0.246838    2.64022   1.96535    1.30288    0.644774 
H -0.737546   2.62657     5.48265   0.427368   1.11415   -0.261914 
H -2.31751    2.69244     6.08586  -0.537265   0.190075   0.278701 
H -2.09028    3.4575      4.52185   0.331381  -1.06602   -0.233862 
H -1.05732   -0.144543    6.17038  -0.076971   0.528006  -0.515649 
H -2.74235    0.401834    6.29836  -0.533742  -0.0514526  1.3781   
H -2.36331   -0.789195    5.14074   0.514162   0.699919  -0.215329 
H  0.232194   1.66663     3.23799  -0.0743854  0.230274  -0.0526354
H  0.406502   1.3198      0.833095  0.374364   0.266638  -0.215975 
H -1.77394    0.956689   -1.4303   -0.339699   0.553824  -0.430611 
H -0.507812  -1.69224    -0.795424  0.222354   0.24192   -0.214807 
H -0.515605  -3.19139    -2.77629  -0.100142   0.50305   -0.221472 
H -0.160511  -3.38439    -5.26526   0.171616   0.0465938  0.234467 
H -0.48274    0.839565   -5.63802  -0.130205   0.0615926 -0.11777  
H -0.784629   1.09612    -3.21957  -0.0741299  0.764614   0.262289 
H -3.43777   -0.515601    0.818763  0.282009   0.0150305 -0.312738 
H -3.70988   -0.0360745   3.08644  -0.607696  -0.317905   0.575969 
36
Energy=-232.745086724 Properties=species:S:1:pos:R:3:forces:R:3
C  2.3453    -3.34612  -3.01082    0.047532  -0.871216  -1.77722  
N  0.924697  -3.12428  -3.07471   -0.101497   0.232583   2.42093  
C  0.0645542 -3.65528  -4.04973    0.24205   -1.72296   -1.56725  
C  0.392859  -2.14082  -2.29347   -1.57133    1.32352    1.83791  
C  0.871785  -0.810445 -2.31174   -0.0958178 -0.718706   0.0989849
C  0.402372   0.141721 -1.43523   -0.348962   0.171477  -0.0945212
C -0.625681  -0.117794 -0.529614  -0.481262  -0.978081  -0.346483 
C -1.24224    0.832051  0.335755   0.438299   1.02001   -0.0202357
C -2.03229    0.646704  1.39552    0.988959  -1.5107    -0.158107 
C -2.60761    1.69281   2.16382   -0.359518   1.38452    1.03292  
C -1.86511    2.85249   2.55756    0.0772954 -1.11385   -0.517899 
C -2.41933    3.79453   3.38354   -1.03982    0.138901   0.0527959
C -3.76519    3.63162   3.75717    0.634473   0.590135  -0.0550748
N -4.3723     4.67239   4.57527   -1.18265   -1.072     -0.651136 
O -5.56721    4.84328   4.34503    0.608051   0.237872   0.351154 
O -3.73286    5.23749   5.42958    0.23761    0.0456462 -0.248248 
C -4.51957    2.54737   3.28796   -0.750097   1.41173    1.69567  
C -3.959      1.55833   2.57567    2.0745     0.0340603 -0.703516 
C -1.20944   -1.37905  -0.606217   0.0188107 -1.23588    0.203534 
C -0.723209  -2.38518  -1.40731    1.64141    1.08494   -1.02064  
H  2.66769   -3.07281  -4.02052    1.08252    0.520121   0.131963 
H  2.48686   -4.42191  -3.01468    0.150072  -0.566025   0.370722 
H  2.96778   -2.94621  -2.19367   -1.00657    0.311373  -0.502819 
H -0.92097   -4.09424  -3.76451    0.82408    0.424608   0.415194 
H -0.0971413 -2.87443  -4.75829   -0.748144   0.778924  -0.874179 
H  0.587723  -4.43086  -4.65439   -0.182535   0.0940573  0.576552 
H  1.59508   -0.532771 -3.06447    0.197636  -0.053674   0.155752 
H  0.76298    1.14523  -1.50687    0.330603   0.416126   0.0231601
H -1.05136    1.84491   0.0553832  0.0815747  0.73989   -0.18949  
H -2.1202    -0.378849  1.7687    -0.521261   0.333936  -0.12231  
H -0.81369    2.94708   2.26037   -0.560644  -0.122968   0.020929 
H -1.92376    4.70993   3.68107    0.172635  -0.274938   0.0674379
H -5.53696    2.4677    3.63883   -0.16897    0.0946733 -0.0789098
H -4.50006    0.697445  2.29834   -0.45338   -0.686135  -0.284442 
H -2.03724   -1.67186   0.0326505  0.0610681  0.352417  -0.0264407
H -1.14126   -3.34917  -1.3202    -0.336711  -0.814367  -0.216678 
36
Energy=-232.996615444 Properties=species:S:1:pos:R:3:forces:R:3
C -6.94208   0.488149   0.730007   -0.501912   1.52622    -0.442474  
N -6.09783  -0.211815  -0.158      -0.267668  -0.757359    0.781404  
C -6.71403  -0.604618  -1.36627    -0.0106266  0.0609391  -1.32973   
C -4.73851  -0.0409264  0.00448186  0.98877   -0.369812   -0.588345  
C -3.86921  -1.13767    0.153222    0.184497   0.654455   -0.930306  
C -2.49963  -0.940402   0.265072   -1.19988   -0.788998   -0.525544  
C -1.92355   0.310585   0.209797    0.861229   0.196649   -0.364544  
C -0.493234  0.513274   0.219676    0.0906356  1.25268     0.0201394 
C  0.437622 -0.433852   0.285843    0.558647  -0.732531    0.421367  
C  1.8638   -0.236663   0.265862    0.903676  -0.231679   -0.420247  
C  2.48422   0.966031  -0.086908    0.274704  -0.0512099  -0.100905  
C  3.86348   1.03817   -0.172083   -1.04725   -0.00448384  0.442878  
C  4.6485   -0.0811021  0.0215979   0.102932   0.275362   -0.0428137 
N  6.02957   0.0456817 -0.168866    1.83291   -0.418298   -0.784105  
O  6.53108   1.16406   -0.28154    -0.41396   -0.806659    0.264963  
O  6.67508  -1.00428   -0.304815   -0.476788   1.05265     0.323446  
C  4.09658  -1.31002    0.300587   -0.856149  -0.79304     0.203747  
C  2.72366  -1.34369    0.45996    -0.258362   0.155214   -0.0431347 
C -2.76765   1.38212    0.0176117  -0.703392   1.35502     0.912969  
C -4.14645   1.21817   -0.0351091   0.947903   0.0742152   0.975322  
H -6.33327   0.827722   1.53047     0.434728   0.794571    0.746224  
H -7.59952  -0.207186   1.1718     -1.34711   -0.766244    0.378169  
H -7.53943   1.35693    0.270995    0.726543  -0.939688    0.419362  
H -7.61854  -1.26826   -1.34564     1.10915    0.144479    0.502181  
H -7.04599   0.302651  -1.84677    -0.733951   0.786315   -0.443126  
H -5.94054  -0.920772  -2.05878    -0.0138256 -0.88694     0.00625155
H -4.26475  -2.1185    -0.0166927  -0.0901389 -0.336606    0.372749  
H -1.90074  -1.81461    0.243707    0.492732  -0.547753    0.340137  
H -0.1194    1.55659    0.166525   -0.62033   -0.608261   -0.0388632 
H  0.148379 -1.46578    0.419488   -0.070576  -0.103463   -0.0718578 
H  1.86925   1.80346   -0.358732    0.0981425  0.292329    0.100862  
H  4.37075   1.95161   -0.321682    0.261502   0.830046   -0.39477   
H  4.71191  -2.2132     0.360234   -0.288832   0.486511    0.103533  
H  2.22114  -2.24582    0.718393   -0.0087496 -0.70752     0.122982  
H -2.36997   2.41338    0.100105   -0.224645  -0.735403   -0.37903   
H -4.71536   2.09551    0.122486   -0.734553   0.648279   -0.538894  
36
Energy=-231.477067812 Properties=species:S:1:pos:R:3:forces:R:3
C -6.98855   0.838942  -0.413624  -1.05132    0.593653   0.192427 
N -6.10334  -0.185947  -0.0148521 -0.787935   0.0697634  0.528501 
C -6.59562  -1.48265   -0.312761   0.671378  -1.39907    1.3948   
C -4.76615   0.14169    0.0741376  1.50356   -0.376608   0.20143  
C -4.03351  -0.0617849  1.2584    -0.0186503 -0.264539  -0.944009 
C -2.67712   0.229935   1.30609   -1.16239   -0.772563   0.230401 
C -1.98035   0.698282   0.212902   1.09084   -2.81485    0.0418641
C -0.493577  0.505757   0.236664   1.14144    2.80404   -0.078631 
C  0.439042 -0.441477   0.266438  -0.97867   -1.99013    0.125317 
C  1.91055  -0.566652   0.248761   0.857202   2.88402   -0.572417 
C  2.62131   0.0914541  1.2575     0.289924   0.0431949 -0.208588 
C  3.97781   0.324143   1.114     -0.601376  -0.740004   0.272813 
C  4.64145  -0.0244547 -0.0455718 -0.054921   0.0125622  0.203595 
N  5.99343   0.31901   -0.163715   1.90225    1.15749   -0.652503 
O  6.66981   0.477294   0.852373  -0.635454  -0.307485  -0.789197 
O  6.42302   0.538975  -1.30593   -0.377587  -0.484931   1.19648  
C  3.98581  -0.609676  -1.10403   -0.787281  -0.528314  -0.424314 
C  2.64942  -0.90576   -0.909522  -0.769561  -0.15602    0.316042 
C -2.68497   0.85428   -0.960471  -0.071128   1.39598   -0.891044 
C -4.05485   0.628896  -1.01862    0.723079   1.08844    0.70516  
H -7.41077   0.505274  -1.32855   -1.23916   -0.0567114 -0.951086 
H -6.41185   1.6807    -0.677723   0.428965   1.4799     0.0640563
H -7.81012   1.14344    0.331094   1.12043   -0.638753  -0.722664 
H -6.60952  -1.95514   -1.33038   -0.162542   1.13301    0.337177 
H -5.95886  -2.12011    0.280877   0.580549  -0.848355   0.0772477
H -7.52746  -1.57122    0.23647   -0.702834  -0.0791571 -0.635305 
H -4.49695  -0.621045   2.04568   -0.170037   0.225102   0.442181 
H -2.16792  -0.0691822  2.18621    0.525399   0.0732869  0.670864 
H -0.121645  1.55098    0.220427   0.52375   -0.334946  -0.231127 
H  0.151868 -1.47808    0.363338  -1.0379    -0.486146  -0.220444 
H  2.08173   0.472996   2.10405    0.0372672 -0.0149897  0.260604 
H  4.56792   0.71242    1.89827    0.333609   0.596957   0.694905 
H  4.4914   -0.79876   -2.05616   -0.239065  -0.0231938  0.52205  
H  2.07891  -1.39702   -1.66208   -0.142457  -0.206039  -0.694607 
H -2.20328   1.35207   -1.82571   -0.194439  -0.717603   0.460651 
H -4.55169   1.05737   -1.84793   -0.54493   -0.316998  -0.92263  
36
Energy=-230.963790688 Properties=species:S:1:pos:R:3:forces:R:3
C -3.32873  -3.96909    3.3636   -0.0246208  0.478732   1.17178   
N -2.31519  -4.16054    2.39952   1.49877    0.361438   0.924747  
C -2.14981  -5.45755    1.86386  -0.462264  -0.989148  -0.210256  
C -1.8841   -3.02866    1.73895   0.960813   0.723521  -0.861404  
C -0.526748 -2.65738    1.71924  -0.871978  -0.193737  -0.914141  
C -0.112434 -1.54116    1.0054    0.410242  -0.242694  -0.549757  
C -0.982883 -0.766669   0.268934 -2.13251    0.786232  -2.55719   
C -1.02499   0.314119  -0.839815  3.85657   -0.806382   1.1685    
C -1.19315   1.60893   -0.588627  0.944907  -0.662688   0.397288  
C -0.521312  2.63828   -1.37013  -1.40994    2.06601   -0.965225  
C  0.825971  2.89716   -1.64151  -0.581876  -0.552165   0.365749  
C  1.18765   4.0302    -2.34878  -0.50473   -0.380107   0.0687206 
C  0.242197  4.95691   -2.74106  -0.329424  -0.295978   0.459128  
N  0.656936  6.14703   -3.35216   1.89803    2.13999   -1.14308   
O  0.558468  6.25607   -4.57421  -0.278869  -0.128606   1.2282    
O  1.22198   6.98952   -2.63906  -0.944082  -1.09308   -0.776233  
C -1.09138   4.79763   -2.44291  -0.749053  -0.298275   0.222627  
C -1.44113   3.62122   -1.80638   0.377994   0.0603104  0.00137801
C -2.3045   -1.15469    0.248642 -1.89033   -0.430534   1.46451   
C -2.75564  -2.23041    1.00365   0.191685   1.04923    0.442911  
H -3.61658  -4.94157    3.67686  -0.211167  -0.74755    0.984812  
H -4.1717   -3.59263    2.85511  -1.52739    1.01859   -0.226583  
H -3.08471  -3.30168    4.26766   0.0196194 -0.893507  -1.30402   
H -1.364    -6.13531    2.29063  -0.099493   0.89545   -0.420235  
H -3.08509  -5.95865    2.05968  -0.48229   -0.698725   0.242102  
H -2.17093  -5.42112    0.779399  0.857053  -0.0141525 -0.308622  
H  0.190522 -3.35633    2.09917   0.254316   0.124809   0.420629  
H  0.935295 -1.39948    0.930937  0.814272   0.468136   0.0857252 
H -0.491305  0.0689192 -1.78117  -0.251416  -0.0944518  0.657391  
H -1.77214   1.9213     0.26787   0.206742   0.160022   0.151591  
H  1.57042   2.24186   -1.22949   0.232094  -0.197332  -0.171849  
H  2.17833   4.19967   -2.6711    0.962341   0.0330243  0.0767192 
H -1.8255    5.57676   -2.67081   0.310815  -0.443506  -0.00391944
H -2.45684   3.39989   -1.57722  -0.653457   0.208472   0.0113125 
H -3.06192  -0.49244   -0.216318  0.504421  -0.755343   0.105629  
H -3.79971  -2.26517    1.16768  -0.895801  -0.656015  -0.238929  
36
Energy=-230.455437386 Properties=species:S:1:pos:R:3:forces:R:3
C -6.80503   0.191938   0.0277083   0.275933  -1.70389    0.837701  
N -5.95584   1.24274   -0.381414    0.42717   -0.440021  -0.146757  
C -6.46119   2.54145   -0.111598    0.212506   1.20106   -1.34356   
C -4.60976   0.942926  -0.420419    1.62862    0.518587  -0.179285  
C -3.84172   1.14558   -1.58218     0.0418444  0.35194    1.24583   
C -2.47862   0.882665  -1.5798      0.387396   0.648552  -0.0915136 
C -1.80969   0.444912  -0.456941    1.63247    0.180578   3.32577   
C -0.382743  0.342895   0.173196    1.34381    0.685587  -3.99336   
C  0.268707 -0.792811   0.404932   -0.357971  -2.33965    0.0372621 
C  1.64409  -1.39076    0.382884    1.523      3.23087    0.144754  
C  2.44227  -1.27833    1.52573     0.100331  -0.139822  -0.221825  
C  3.819    -1.37435    1.42461    -0.781659  -0.441817  -0.00870297
C  4.43486  -1.51481    0.196792   -0.170408   0.451121   0.580548  
N  5.83488  -1.49189    0.184044    2.41112   -0.146466  -1.17785   
O  6.4618   -0.625093   0.792824   -0.917512  -0.948852  -0.232397  
O  6.37683  -2.3331    -0.548245   -0.47732    0.828242   0.810868  
C  3.71126  -1.55969   -0.972431   -0.651784  -0.466252  -0.456026  
C  2.33491  -1.54249   -0.842794   -0.732879   0.0139828  0.265169  
C -2.55037   0.290175   0.694182   -1.94437   -1.28032    0.899577  
C -3.9259    0.486629   0.702772    0.574138  -0.975656  -0.384467  
H -7.52737   0.0660995 -0.739812   -0.740299  -0.749057  -1.00242   
H -7.3534    0.550197   0.853437   -0.779162  -0.103502   1.61167   
H -6.30717  -0.810444   0.291667   -0.543964   1.52942   -0.53255   
H -6.21177   3.16179    0.789484   -0.230549  -1.16747   -0.106511  
H -6.08061   3.10385   -0.950099    0.454434   0.966594  -0.344368  
H -7.51754   2.51271   -0.358863   -0.357648   0.0718714  0.721027  
H -4.28984   1.68356   -2.3928     -0.0789325 -0.26492   -0.445977  
H -1.94621   1.18036   -2.44656     0.560608  -0.10614   -0.749182  
H  0.250394  1.23579   -0.00837637 -0.41527   -0.358686   0.0226008 
H -0.279919 -1.68515    0.667882   -1.28391   -0.247615  -0.388592  
H  1.97196  -1.04499    2.4626      0.032839  -0.104444   0.261776  
H  4.44425  -1.4098     2.27424     0.387273   0.284596   0.859548  
H  4.2038   -1.57574   -1.9497     -0.27863   -0.11808    0.487085  
H  1.70051  -1.61616   -1.69442    -0.145941   0.125007  -0.705569  
H -2.08797  -0.184868   1.58242    -0.423898   0.66854   -0.501796  
H -4.44149   0.0591734  1.5211     -0.681389   0.346112   0.901534  
36
Energy=-230.420256142 Properties=species:S:1:pos:R:3:forces:R:3
C  0.918466   4.77126   -2.21711     0.437574   1.18332   -0.444443  
N  1.15693    4.23096   -0.935032    0.733157  -1.18776    0.235589  
C  1.4723     5.16462    0.086086    1.66467    0.787342   0.538298  
C  0.554418   3.02742   -0.632023   -0.46565   -1.23167    0.705483  
C  1.30093    1.91803   -0.193143   -0.984815   0.711736   0.512405  
C  0.664738   0.733705   0.153003    0.131095  -0.103009   0.594098  
C -0.70548    0.589122   0.114369   -2.8952     0.530582   0.493165  
C -1.80565   -0.378639   0.532589    2.23381   -2.18132    1.58247   
C -2.08402   -1.45665   -0.194274    0.846293  -2.89844   -2.29191   
C -2.38115   -2.94575    0.00436212 -2.39374    2.21211    2.65225   
C -3.24349   -3.72272   -0.775721    0.351938   0.426769   0.00809383
C -3.89449   -4.80995   -0.219884    0.920742   0.273648  -0.194751  
C -3.76158   -5.11033    1.12125    -0.358117   0.725738  -0.490564  
N -4.55911   -6.14895    1.61841    -0.795507  -2.38211    1.87479   
O -5.73467   -5.96357    1.93255     1.3163     0.0735381 -0.717981  
O -3.96488   -7.21937    1.81507    -0.749435   1.11501   -0.366692  
C -2.98528   -4.34332    1.95896     0.750811   0.275194   0.291051  
C -2.28121   -3.31062    1.36797     0.123969  -0.206068  -0.174582  
C -1.44175    1.68803   -0.270262   -0.356015   1.48782   -1.63503   
C -0.827075   2.86457   -0.680966   -0.157474  -0.992514  -0.643346  
H  0.0158215  5.3227    -2.1285     -0.994073   1.46962   -0.517959  
H  0.683652   3.97938   -2.87185     0.171053  -0.993691  -0.983611  
H  1.75359    5.42004   -2.66872    -0.938833  -0.953833   0.92231   
H  1.33355    4.9548     1.17957    -0.620311  -0.17859   -1.33919   
H  2.5394     5.25366   -0.0465307   1.2218     0.365228   0.619681  
H  1.15343    6.15409   -0.225523   -0.890241   0.258341   0.4832    
H  2.33281    2.07156    0.049781    0.350515  -0.219218  -0.288632  
H  1.27628   -0.0105086  0.595171    0.385322  -0.861544   0.0722472 
H -2.12729   -0.414082   1.5939      0.448685   0.410524  -0.557876  
H -1.87223   -1.46237   -1.25328     0.619296   0.864821  -0.520504  
H -3.44339   -3.41587   -1.7853     -0.0537309 -0.120269  -0.270607  
H -4.45994   -5.48483   -0.802013   -0.648313  -0.270019  -0.682699  
H -2.9557    -4.5255     3.03778     0.0834178  0.0493465 -0.532455  
H -1.62478   -2.69525    1.93681     0.190961   0.240632   0.600372  
H -2.53107    1.58253   -0.445483    0.736944   0.25117    0.418253  
H -1.43675    3.52674   -1.23598    -0.416912   1.06756    0.0490734 
36
Energy=-231.916930637 Properties=species:S:1:pos:R:3:forces:R:3
C -3.20655   5.40622   0.437093   1.09234    1.32403   -0.481035  
N -3.35223   4.37988  -0.520338  -0.693948  -0.981245  -0.0586072 
C -3.69891   4.76705  -1.83687   -0.897019   1.04478   -0.562779  
C -2.67337   3.20164  -0.287425   0.470586  -1.27697   -0.319714  
C -3.33253   1.9582   -0.28396    0.870417   0.272977  -0.786397  
C -2.61778   0.782957 -0.0965239 -0.836199   0.53588   -0.601594  
C -1.24904   0.765095  0.0650792  0.835487  -0.162732  -0.00598315
C -0.42112  -0.414234  0.206822   0.980353  -1.39362   -0.189427  
C -0.905938 -1.62771   0.452455  -1.88522   -1.50253    0.270584  
C -0.487385 -3.05827   0.513485   3.19542    0.563315  -0.6141    
C  0.232943 -3.48219   1.63476   -0.0721319 -0.130616  -0.240685  
C  1.00572  -4.62838   1.57231   -0.787703   0.273981  -0.0250946 
C  1.13587  -5.33624   0.393952   0.266187   0.7371     0.390472  
N  2.03361  -6.41115   0.39891    1.21368   -2.50933   -1.00743   
O  3.24333  -6.23481   0.542011  -1.43233    0.127648   0.19714   
O  1.53404  -7.51841   0.149929   0.582668   1.13626    0.370708  
C  0.51114  -4.93217  -0.763253  -0.696864   0.130369  -0.35816   
C -0.318901 -3.83137  -0.659747  -0.451337   0.627531   0.347837  
C -0.595548  1.97676   0.0156152  0.690224   1.20818    0.979669  
C -1.29332   3.17194  -0.108528   0.230668  -0.893632   0.912122  
H -2.64598   4.99772   1.24057    0.857354  -0.0332125  0.766606  
H -4.15531   5.60772   0.849584  -1.3904     0.78685    0.401818  
H -2.72871   6.38035   0.0562456 -0.435069  -1.19341    0.416746  
H -4.43798   4.16536  -2.42908    1.04244   -0.0263274  0.702732  
H -4.17649   5.72264  -1.68531   -0.754643   0.500425  -0.115731  
H -2.81997   5.07412  -2.39454    0.43815   -0.63669   -0.743719  
H -4.34939   1.92805  -0.619253  -0.384322  -0.0758648  0.316516  
H -3.15925  -0.117588 -0.235023  -0.327144  -0.758845   0.247708  
H  0.676602 -0.352584  0.0574935 -0.804803   0.352435  -0.0333788 
H -1.95285  -1.75294   0.686289  -0.800362   0.835525  -0.0887653 
H  0.230834 -2.86435   2.51319   -0.0423197 -0.0560008  0.267096  
H  1.46915  -5.04146   2.42593    0.544383  -0.0142692  0.82275   
H  0.690178 -5.43868  -1.71683   -0.215851   0.215647   0.482136  
H -0.872573 -3.47832  -1.49758   -0.0846193  0.089779  -0.72128   
H  0.481363  2.0283    0.272631  -0.700928  -0.0793268 -0.483281  
H -0.758319  4.0418    0.165926   0.38285    0.961913  -0.455477  
36
Energy=-231.700723628 Properties=species:S:1:pos:R:3:forces:R:3
C -6.6947     1.43373  -0.74147     -1.16717   -0.116837  -0.0380048
N -5.58968    1.5149   -1.61622     -1.22621   -1.9467    -0.565129 
C -5.78335    2.39573  -2.70308      0.833889   1.05563   -0.835945 
C -4.36568    1.11333  -1.12236      1.20891   -0.196913  -0.540179 
C -3.59752    0.125887 -1.76698      0.397611   1.2193     0.182286 
C -2.34673   -0.224382 -1.27706     -0.123465   0.0769167 -0.649412 
C -1.78654    0.381155 -0.172791     0.3794     1.24602    1.5256   
C -0.493837   0.223756  0.507352     0.785348  -0.521249  -1.23408  
C  0.0564645 -0.979878  0.63522      0.661185   0.350681  -1.81458  
C  1.51372   -1.16314   0.772784     0.605542  -1.38946    2.24796  
C  2.60964   -1.22352  -0.0938948   -1.03388    0.0729245  0.0593725
C  3.85299   -1.60037   0.382453    -0.496677   0.514946   0.28318  
C  4.02497   -1.98654   1.69693     -0.460448   0.0586519 -0.0682943
N  5.27915   -2.45272   2.10949      2.47974   -1.38378    0.129051 
O  6.24522   -1.69185   2.0568      -1.02777   -0.554374   0.0829244
O  5.37545   -3.65188   2.41003     -0.343456   1.56996   -0.080484 
C  2.97314   -2.01834   2.58312     -0.759215  -0.031091   0.392434 
C  1.75736   -1.56234   2.10838      0.455428   0.0279996 -0.17459  
C -2.51627    1.38047   0.432583    -1.55781    0.520055   1.06609  
C -3.79576    1.70708   0.000179725  0.412256  -0.832      0.686131 
H -6.91462    2.43673  -0.472509    -1.16479    1.2171     0.384931 
H -6.37009    0.98284   0.154192     0.0824113 -1.00168    1.05124  
H -7.63383    0.89808  -1.13317      1.35736    0.658812   0.204851 
H -6.7865     2.48672  -3.19744      0.922267  -0.93715    0.556309 
H -5.56134    3.38741  -2.34043     -0.219663   1.24005    0.301748 
H -4.95578    2.24892  -3.38967     -0.265123  -0.408091  -0.757414 
H -3.91173   -0.200504 -2.73759     -0.174626  -0.463363  -0.0805085
H -1.77555   -0.877974 -1.88527      0.487246  -0.790526  -0.150966 
H  0.154121   1.08336   0.776288    -0.889515  -0.337285  -0.444972 
H -0.538656  -1.86542   0.467772     0.116447  -0.131198  -0.145474 
H  2.45015   -1.04378  -1.14062      0.139479   0.212532  -0.211868 
H  4.72314   -1.54685  -0.212564     0.557301  -0.0850885 -0.772348 
H  3.09102   -2.41376   3.59686     -0.0302433  0.296139  -0.444215 
H  0.902305  -1.51396   2.7406      -0.279873  -0.137065   0.616223 
H -2.17048    1.80257   1.39732     -0.127405  -0.0801887 -0.872653 
H -4.38485    2.24952   0.690799    -0.534477   1.00632    0.11078  
36
Energy=-232.610328262 Properties=species:S:1:pos:R:3:forces:R:3
C -6.14343  -2.89174   0.703835  -1.25244   -0.728875    0.140998 
N -5.56199  -2.22512  -0.396134   0.746359  -1.35332    -1.21655  
C -6.43393  -1.8614   -1.44686   -1.08791    0.284222   -0.414885 
C -4.35235  -1.59461  -0.189777   0.9884     0.498394   -0.440187 
C -3.22729  -1.877    -0.986734  -0.443979   1.13719     0.0265957
C -2.03571  -1.1923   -0.790511  -0.592426  -0.39777    -0.773585 
C -1.8979   -0.199625  0.155794   0.17116    1.16444     0.655102 
C -0.734772  0.623212  0.442975   0.472553   0.720741   -0.30767  
C  0.496404  0.246958  0.110476   1.52879   -1.36624    -0.19158  
C  1.78108   0.908709  0.210149   0.135732   1.67804    -0.173986 
C  1.91731   2.01132   1.05957    0.397671   0.363704   -0.179541 
C  3.07093   2.77488   1.02834   -0.607875  -0.791976    0.324874 
C  4.07648   2.50916   0.120162  -0.0128949  0.14225     0.192246 
N  5.17547   3.37551   0.0827491  1.34911    1.41411    -0.7681   
O  5.38307   4.13757   1.02675   -0.132993  -0.730626   -0.618637 
O  5.8437    3.39126  -0.961665  -0.469919  -0.119579    1.13633  
C  3.97335   1.48352  -0.790942  -0.506044  -0.894062   -0.482858 
C  2.8497    0.684352 -0.689997  -0.543358  -0.334087    0.240586 
C -3.01081   0.11113   0.905783  -0.979412  -0.282818    1.46406  
C -4.19663  -0.600712  0.772183   1.09604   -0.244186    0.596178 
H -6.60532  -2.1325    1.28428   -1.37573    0.497497    1.07025  
H -5.36885  -3.26087   1.31594    0.931585  -0.924395    0.643636 
H -6.88802  -3.73388   0.46158    1.14997    1.26159     0.0237118
H -6.5151   -2.52126  -2.35073    0.665304   0.521817    0.559461 
H -7.41823  -1.87309  -1.00501   -0.825527  -0.251277    0.0875217
H -6.33247  -0.804176 -1.67006    0.521642   0.107565   -0.756545 
H -3.36929  -2.48122  -1.85972    0.172357  -0.461886   -0.0272146
H -1.27611  -1.36574  -1.50903    0.811137  -0.236894   -0.263164 
H -0.8314    1.64476   0.86511   -0.480766  -0.853989   -0.291759 
H  0.678186 -0.761004 -0.232105  -0.46904   -0.328663   -0.421734 
H  1.08525   2.2923    1.67771    0.0753965  0.0335263   0.330806 
H  3.25771   3.54068   1.73029   -0.0947637  0.802386    0.526593 
H  4.72661   1.33309  -1.57061   -0.324109  -0.00687625  0.479135 
H  2.71233  -0.156032 -1.32878    0.156689  -0.425005   -0.579674 
H -2.91502   0.804111  1.76546   -0.15578   -0.26883    -0.811741 
H -4.87761  -0.505297  1.57554   -1.01493    0.37388     0.221329 
36
Energy=-231.612968416 Properties=species:S:1:pos:R:3:forces:R:3
C -4.19766    4.8359    1.34808   -1.35383   -0.284126   0.0227172 
N -3.00765    4.50859   0.662453  -0.567263  -0.18554   -0.654509  
C -1.96385    5.46584   0.762322   0.820515   0.868835  -1.51129   
C -2.76074    3.16308   0.483678   0.821566  -1.31033   -0.442963  
C -2.53444    2.61744  -0.793711   0.501836   0.0953988  0.852177  
C -2.23884    1.26908  -0.94109    0.184771   1.52598   -0.252197  
C -2.12494    0.413045  0.133213   2.32937    0.15778   -0.919514  
C -1.42862   -0.868478 -0.119425  -1.73731   -2.18502    0.8762    
C -0.314076  -1.3055   -0.697971   1.11366    1.56104   -1.085     
C  0.326746  -2.59685  -0.963801  -1.18001   -1.85548    1.61908   
C -0.486971  -3.63466  -1.42926    0.203605  -0.301109   0.155827  
C -0.0264726 -4.93948  -1.41442   -0.058549   0.847333  -0.328845  
C  1.20881   -5.25276  -0.882942  -0.683902  -0.110503   0.00394599
N  1.54622   -6.60994  -0.814797   1.48616   -1.90235    0.648313  
O  0.693238  -7.46083  -0.563035   0.547234   0.994992  -0.526574  
O  2.75259   -6.87211  -0.931056  -1.18772    0.146434   0.0434546 
C  2.02794   -4.28797  -0.343577   0.395804   0.84894   -0.0304923 
C  1.58383   -2.9823   -0.440616  -0.430824   0.755596  -0.253274  
C -2.30004    0.954085  1.3879    -1.0973    -0.583929   1.14308   
C -2.65754    2.28582   1.55941   -0.750381  -1.12621   -0.571368  
H -4.17004    5.88764   1.48873   -0.667427   1.03185   -0.117799  
H -4.11474    4.43502   2.31932   -0.705693  -0.74049    1.68343   
H -5.19296    4.51101   0.872535   1.59552    0.31829    0.320305  
H -0.952579   5.27019   1.20733   -1.22475   -0.306729   0.334416  
H -1.77363    5.6732   -0.279329   1.00296    0.372362  -0.884259  
H -2.4158     6.4037    1.06891    0.420774   0.0352015  0.744668  
H -2.4045     3.29486  -1.61321   -0.371723   0.0669025 -0.364495  
H -1.9547     0.959065 -1.91398   -0.0206999 -0.50205   -0.698334  
H -2.09883   -1.65071   0.292912   0.566281  -0.130367   0.0587455 
H  0.346806  -0.607948 -1.19097    0.0980771  1.04383    0.204576  
H -1.49354   -3.40728  -1.72671   -0.120983  -0.0528593 -0.265172  
H -0.563527  -5.73058  -1.86142   -0.737074  -0.606799  -0.200185  
H  2.96321   -4.54876   0.161574  -0.415753   0.160178  -0.359452  
H  2.17563   -2.17147  -0.0863953  0.528081   0.293512   0.435446  
H -2.35113    0.284823  2.26991    0.436208   0.486166  -0.559411  
H -3.06185    2.53021   2.50547    0.258762   0.573271   0.878758  
36
Energy=-231.007689898 Properties=species:S:1:pos:R:3:forces:R:3
C -3.23844   -1.08611   -5.18872  -1.17348     0.231482  -1.23191   
N -2.03363   -0.431846  -4.85379   1.15214    -1.05593   -1.03582   
C -1.52584    0.414449  -5.86368   0.323545    1.31923   -0.35933   
C -1.7221    -0.315447  -3.51486   0.762375    0.341931   0.752998  
C -0.49307   -0.769143  -3.00077  -0.558033    1.14537   -0.00516559
C -0.183905  -0.594872  -1.65867   0.496006    0.389619   0.0121076 
C -1.03189    0.0431318 -0.779027 -1.82216     2.21872    1.09403   
C -1.0697     0.604681   0.639489  3.13909    -1.08368   -0.293151  
C -1.28618   -0.184393   1.68754   1.71155    -0.746759  -0.619699  
C -0.587788   0.0098301  2.97445  -2.06802     0.531862   2.08142   
C  0.638764  -0.369647   3.52889  -0.574538   -0.124208  -0.850796  
C  0.886819  -0.164399   4.87469  -0.269128    0.458526  -0.686916  
C -0.0856112  0.352971   5.7073   -0.00724654 -0.0235215 -0.232762  
N  0.188855   0.453836   7.07642   0.339331   -0.558331   2.43267   
O  1.30309    0.829625   7.44006  -0.954284   -0.222643  -0.48076   
O -0.685294   0.0615314  7.86353   0.834931    0.724136  -0.974251  
C -1.33724    0.679751   5.23899  -0.820477    0.120629  -0.459858  
C -1.53797    0.542007   3.87804   0.397023    0.0450193  0.41984   
C -2.21533    0.52948   -1.28947  -1.93321    -0.596752  -1.19124   
C -2.57623    0.31395   -2.61387  -0.130841   -0.767939   0.899818  
H -3.97663   -0.689595  -4.53715  -1.53463     0.44588    0.192922  
H -3.15669   -2.1001    -4.91296   0.0720415  -1.6313    -0.0714713 
H -3.57168   -1.00298   -6.28614   0.724938    0.0595872  1.64922   
H -1.23593   -0.0138046 -6.85943   0.141835   -0.187202   1.16201   
H -2.30774    1.12468   -6.08369  -0.772178    0.605709  -0.615839  
H -0.782769   1.07188   -5.42383   0.797977   -0.325125  -0.231555  
H  0.262908  -1.0687    -3.69798   0.145752   -0.476431  -0.0222258 
H  0.806169  -0.843527  -1.37358   0.655442   -0.453338   0.499922  
H -0.560354   1.56662    0.85476  -0.182115   -0.622442  -0.546283  
H -1.84685   -1.09953    1.56682   0.239076   -0.277088   0.0363234 
H  1.34786   -0.885275   2.90866   0.311915    0.0544308 -0.0803082 
H  1.837     -0.330543   5.3032    0.822917   -0.428342   0.206425  
H -2.1356     0.999986   5.91574   0.432225   -0.0424221 -0.30934   
H -2.46375    0.812659   3.42767  -0.647931    0.221523   0.100905  
H -2.98551    0.928709  -0.599618  0.634419    0.0289958 -0.639195  
H -3.60239    0.445083  -2.83298  -0.686247    0.680795  -0.60273   
36
Energy=-233.980253963 Properties=species:S:1:pos:R:3:forces:R:3
C  1.791      4.07167  -3.9734    0.173582   0.347605  -0.558014  
N  1.2546     4.16399  -2.64318   0.269865   0.664664  -0.596521  
C  1.25762    5.50666  -2.09779  -0.333445  -0.292664  -0.103596  
C  1.1278     3.06653  -1.85084   0.127767   0.0869122 -0.323125  
C  1.77135    1.87724  -2.17966   0.484707  -0.928125  -0.0763819 
C  1.67284    0.754764 -1.38102   0.0218345  0.116923  -0.31514   
C  0.844676   0.74086  -0.256049 -0.031893   0.846883  -0.13179   
C  0.691342  -0.390894  0.599906 -0.285841   0.58455    0.436236  
C  1.35061   -1.54385   0.526372  0.502909  -1.49809    0.00783072
C  1.20726   -2.66984   1.44134   0.174445  -0.0977823 -0.377005  
C  0.271532  -2.77599   2.48156   0.0342712  0.886513   0.0609101 
C  0.246003  -3.86832   3.3104    0.145749  -0.298193  -0.112133  
C  1.13192   -4.92099   3.0533   -0.191838  -0.336644   0.67023   
N  1.18741   -6.06036   3.92865  -0.34323    0.104345   0.431776  
O  0.500566  -6.03468   4.941     0.12244    0.03854   -0.338968  
O  1.92833   -6.98296   3.64188  -0.0664253  0.132917  -0.0891382 
C  2.04187   -4.88355   2.00952  -0.327299   0.57737    0.112115  
C  2.07614   -3.75736   1.23264   0.0930663  0.206237  -0.559505  
C  0.195852   1.96243   0.055371 -0.0906096 -0.652526   0.260502  
C  0.330105   3.09001  -0.703999  0.215441   0.0623028  0.151928  
H  1.23851    4.74198  -4.65866   0.150799  -0.0618526  0.390626  
H  1.64829    3.07476  -4.36557   0.0323915 -0.180395  -0.070411  
H  2.86963    4.34323  -4.04532  -0.474289  -0.17987    0.166921  
H  0.251649   5.9018   -2.01191  -0.390608   0.0844737  0.0528059 
H  1.70403    5.49374  -1.11528   0.24517    0.158406   0.328061  
H  1.79839    6.17469  -2.76032   0.209131  -0.0493051  0.0366607 
H  2.42383    1.78843  -3.04859  -0.199245   0.212399   0.326699  
H  2.27189   -0.107173 -1.6562   -0.246416   0.0629421  0.104916  
H  0.0210794 -0.234928  1.43796  -0.0637163 -0.0100494 -0.0592676 
H  2.06929   -1.77529  -0.273333 -0.392951   0.4393     0.320243  
H -0.372352  -1.91649   2.68434   0.0812805 -0.455192  -0.0713631 
H -0.446651  -3.92646   4.13771   0.0824036 -0.0892568 -0.0406634 
H  2.69656   -5.711     1.88787   0.398365  -0.389329  -0.220948  
H  2.77451   -3.69172   0.403228 -0.0195168 -0.0720848  0.18102   
H -0.438767   2.00152   0.933032  0.0400234 -0.0501356 -0.0344109 
H -0.139664   4.01137  -0.408524 -0.148318   0.0282084  0.0389021 
36
Energy=-232.071669874 Properties=species:S:1:pos:R:3:forces:R:3
C -1.26705  -4.06877    3.31239  -0.670618  -0.810586  -0.485945  
N -1.32106  -2.63806    3.18442  -0.719526  -0.64788    0.454424  
C -2.53905  -2.0386     3.69195   0.51542    0.416794  -0.215728  
C -0.478447 -1.9765     2.34739   0.0397621 -0.236672  -0.0615919 
C  0.238187 -2.66561    1.3736    0.550857  -0.313922  -0.486775  
C  1.08586  -2.0134     0.499784  0.213328   0.0682556  0.184836  
C  1.32958  -0.643053   0.619618 -2.38625    0.0380222 -0.192805  
C  2.01231   0.0858594 -0.435328  1.82128    0.690458   0.211904  
C  1.67911   1.07098   -1.26471  -3.43234    3.04955   -0.547205  
C  2.32892   2.13856   -2.12076   2.82244   -2.72549    0.683247  
C  2.10579   3.42174   -2.64283  -1.6252    -0.958931   0.761746  
C  3.02662   4.03215   -3.45541   0.635219  -0.340125  -0.186942  
C  4.2388    3.3763    -3.69941  -0.281677   0.455223  -0.537021  
N  5.20185   3.93753   -4.60793   0.684047   0.687033  -0.00188457
O  6.37249   3.93564   -4.25175  -0.526221  -0.281099  -0.112777  
O  4.81983   4.41631   -5.66017  -0.213746  -0.194368   0.390978  
C  4.52509   2.12949   -3.16799  -0.239821   0.404717  -0.110596  
C  3.56418   1.52566   -2.4031    0.820034   0.266338  -0.269426  
C  0.591809  0.0358796  1.62208   0.569493   0.318631  -0.730248  
C -0.285681 -0.596962   2.45612  -0.0489883 -0.15122   -0.0682062 
H -2.27142  -4.45697    3.56673   0.402169   0.0949829 -0.290943  
H -0.627432 -4.35962    4.13354   0.483485  -0.084851   0.214586  
H -0.936001 -4.59292    2.38608  -0.311449   0.34296    0.748784  
H -3.16645  -1.68906    2.87975  -0.261621   0.0784451 -0.359029  
H -3.09465  -2.76642    4.26323  -0.0227555  0.0303538  0.253201  
H -2.30187  -1.16984    4.29745  -0.0516641  0.0489694  0.358114  
H  0.126424 -3.73887    1.21777   0.0188502  0.465751   0.0833025 
H  1.54272  -2.60506   -0.286815  0.0601558  0.242662   0.0509049 
H  3.06322  -0.155553  -0.320365  0.508943   0.0354327 -0.346286  
H  0.641289  1.39956   -1.4214   -0.569043  -0.962213   1.01945   
H  1.13033   3.88424   -2.47247   0.359418   0.0218617  0.0508152 
H  2.83209   5.00148   -3.89147   0.0357236 -0.0926314  0.0246883 
H  5.45774   1.68436   -3.41314   0.535715  -0.353106  -0.0319241 
H  3.7527    0.548756  -1.96712   0.171374   0.312822  -0.404891  
H  0.734266  1.10437    1.73429   0.010614  -0.045432  -0.124043  
H -0.863056 -0.0397886  3.17242   0.102592   0.129273   0.0732914 
36
Energy=-232.062726142 Properties=species:S:1:pos:R:3:forces:R:3
C  3.19002   5.4409   -0.406028    0.229023   0.575628   -0.447375  
N  3.71998   4.20253   0.0953506   0.59595    1.18923     0.187183  
C  5.13698   4.24599   0.396438   -0.321749  -0.609219    0.061989  
C  3.04465   3.03288  -0.0599326  -0.12214    0.0901791  -0.126886  
C  1.98081   2.94225  -0.952533   -0.507367  -0.00720448 -0.409435  
C  1.29149   1.76044  -1.14132    -0.240319  -0.76453     0.00838298
C  1.57596   0.629231 -0.372519    2.06729    0.301624    0.940114  
C  1.12969  -0.751972 -0.463223   -2.05877   -0.320092   -1.01117   
C  0.318481 -1.32156   0.423827   -2.43903    0.298393    4.09902   
C -0.652282 -2.47809   0.559455    2.17245   -0.77195    -3.33706   
C -1.64929  -2.98917   1.40425     1.17099    1.58571     0.736777  
C -2.24356  -4.20006   1.15647    -0.02322   -0.338365   -0.815534  
C -1.88653  -4.89224  -0.00648907 -0.235311  -0.12204     0.659542  
N -2.43641  -6.1956   -0.264615   -0.26799   -1.01998    -0.302924  
O -1.68227  -7.15684  -0.197028   -0.235032   0.761269    0.00330933
O -3.6105   -6.28247  -0.574995    0.294046   0.265937    0.287266  
C -0.942255 -4.40625  -0.895896   -0.213677  -0.196023    0.491379  
C -0.331139 -3.21975  -0.592943   -0.502993  -0.642948   -0.47596   
C  2.66029   0.747785  0.533221   -0.460097  -0.0759635   0.0296073 
C  3.37747   1.90018   0.687301    0.163398   0.140513   -0.151713  
H  3.75982   6.29439   0.00752366 -0.163245  -0.463333   -0.184012  
H  2.17239   5.58207  -0.0706149  -0.408562  -0.120672   -0.0389925 
H  3.22562   5.52808  -1.51666    -0.0115906 -0.0686082   0.45554   
H  5.70604   3.68424  -0.335741    0.228353  -0.167586   -0.346305  
H  5.48223   5.26846   0.385372    0.0705699  0.114933    0.16083   
H  5.32712   3.78324   1.35943     0.119338   0.141674    0.305312  
H  1.67513   3.77834  -1.58195     0.244569  -0.188313    0.323781  
H  0.531882  1.7445   -1.91608    -0.0244719 -0.177953    0.189491  
H  1.23488  -1.21809  -1.43666     0.161101   0.159681   -0.212919  
H  0.132215 -0.902828  1.42361     0.852841   1.33708    -0.314576  
H -1.86913  -2.44723   2.32752    -0.0854074 -0.151643   -0.285854  
H -2.979    -4.61093   1.83316     0.0608095  0.0479146  -0.0653369 
H -0.707758 -4.99648  -1.7472      0.241638  -0.22797    -0.561283  
H  0.412933 -2.80529  -1.26714    -0.321277  -0.529027    0.111434  
H  2.92893  -0.11367   1.13346    -0.0408807  0.035168   -0.0911684 
H  4.22416   1.93679   1.34961     0.0107696 -0.081512    0.127542  
36
Energy=-232.942713633 Properties=species:S:1:pos:R:3:forces:R:3
C  5.47776  -3.05955  -2.19701    0.546585   -0.205363  -0.354701 
N  4.80592  -3.10475  -0.92722    0.884606   -0.718869  -0.167267 
C  5.10805  -4.29271  -0.153981  -0.368877    0.481049   0.104355 
C  3.72991  -2.31814  -0.659396  -0.048121    0.0371245 -0.263118 
C  3.06356  -1.65578  -1.68603   -0.491469    0.305245  -0.374182 
C  1.95713  -0.866241 -1.44126   -0.417949    0.555649   0.364872 
C  1.51745  -0.625602 -0.137273   1.44351    -1.65757    1.13084  
C  0.379935  0.101464  0.371941  -1.06392     1.03175   -1.44521  
C  0.324266  1.43033   0.353195  -0.306388    0.650362  -1.22028  
C -0.878468  2.26921   0.455291  -0.193281    0.248778   1.66225  
C -2.16391   2.07366  -0.0722596  1.07284    -0.737897  -0.630056 
C -3.19845   2.9197    0.235546  -0.0703701   0.645201   0.518988 
C -2.96571   3.95118   1.15257   -0.293666   -0.26555   -0.578464 
N -4.0062    4.89806   1.45      -0.831263    0.946664   0.220953 
O -4.03944   5.9345    0.800414   0.237018   -0.809288   0.248941 
O -4.78165   4.64589   2.35414    0.3556     -0.165128  -0.346827 
C -1.72638   4.15579   1.73661   -0.465311   -0.127132  -0.567228 
C -0.702577  3.32527   1.36908    0.435051   -0.242306  -0.0625607
C  2.21532  -1.30729   0.891546  -0.254905    0.249438  -0.202997 
C  3.27937  -2.12909   0.64957   -0.031696   -0.15845   -0.15239  
H  6.54928  -2.82106  -2.05872   -0.230868   -0.231902   0.134921 
H  5.07728  -2.25596  -2.79854    0.0725923  -0.0340967 -0.169671 
H  5.42387  -4.01167  -2.774     -0.153778    0.450987   0.394848 
H  4.53643  -5.14274  -0.509221  -0.19596    -0.363203  -0.26294  
H  6.15786  -4.52868  -0.237584   0.314121    0.041865   0.0900419
H  4.82654  -4.14037   0.882931   0.256568   -0.051749   0.0830324
H  3.34644  -1.76895  -2.73284   -0.180597   -0.0526422  0.427423 
H  1.43958  -0.452757 -2.30074   -0.0368252   0.133953   0.242177 
H -0.534856 -0.448374  0.563644   0.0743098  -0.103806   0.15396  
H  1.19663   2.06549   0.140682  -0.121374   -0.651159   0.107298 
H -2.29901   1.28932  -0.821272  -0.0467412   0.164623   0.372371 
H -4.1758    2.79215  -0.207305   0.0636844   0.0285543  0.0410481
H -1.61952   4.97142   2.40848    0.265312    0.375259   0.4478   
H  0.283194  3.45292   1.80717   -0.188773    0.0654133 -0.0436001
H  1.89248  -1.16603   1.91643   -0.0257389   0.0136192 -0.091683 
H  3.75274  -2.66681   1.45185   -0.00393034  0.150576   0.187055 
36
Energy=-233.666974175 Properties=species:S:1:pos:R:3:forces:R:3
C  6.00726  -1.42698  -2.67732   -0.0543802   1.17678     0.0183993
N  4.95451  -2.24909  -2.14527    0.946184   -0.424564   -0.630259 
C  4.94715  -3.59753  -2.6762     0.00237938  0.0940294   0.586289 
C  3.87982  -1.72551  -1.49783    0.337743    0.21342    -0.121434 
C  3.58478  -0.369107 -1.597     -0.474748    0.897834    0.0906304
C  2.48828   0.182515 -0.963842   0.230567    0.0747981   0.0127774
C  1.68173  -0.584668 -0.119728   0.457873   -0.946888   -0.320606 
C  0.543863 -0.102397  0.595366  -0.328894   -0.264376   -0.069444 
C  0.180466  1.17311   0.697146  -0.116818    1.51783     0.702297 
C -0.961966  1.71305   1.42962   -0.317976    0.091655   -0.351574 
C -1.59417   1.12155   2.53386    0.409291   -0.831151   -0.469941 
C -2.73737   1.65449   3.07225   -0.129259    0.593762    0.0806869
C -3.22832   2.85292   2.54141   -0.571416   -0.174298    0.229333 
N -4.45876   3.42082   3.02209   -0.337613   -0.184765    0.743941 
O -4.68513   3.34252   4.22205    0.160408   -0.0968406  -0.386092 
O -5.22681   3.92704   2.22446    0.432617   -0.0226039  -0.033839 
C -2.61257   3.49984   1.48253    0.0735116  -0.663243    0.169944 
C -1.50296   2.91478   0.935274   0.716312    0.11509    -0.190651 
C  2.00535  -1.9622   -0.0310092 -0.455261    0.370039    0.234726 
C  3.0594   -2.52237  -0.695315  -0.137266   -0.0496567  -0.226819 
H  5.60984  -0.413426 -2.87459    0.504368   -0.400406    0.0729563
H  6.32367  -1.80637  -3.63854    0.254333   -0.133137   -0.170626 
H  6.89828  -1.30904  -2.01813   -0.607616   -0.309478   -0.181795 
H  5.25488  -4.31959  -1.92826    0.0787072  -0.273462    0.305502 
H  3.94976  -3.84892  -3.00296   -0.320811   -0.183108   -0.243068 
H  5.65482  -3.67747  -3.49502   -0.13033     0.00814885 -0.137536 
H  4.1687    0.310583 -2.21805   -0.259135   -0.295792    0.231328 
H  2.2741    1.22839  -1.1582    -0.0482131  -0.175827    0.180217 
H -0.11949  -0.859329  0.999013   0.127303   -0.0123772   0.138855 
H  0.778647  2.0026    0.292515  -0.0834309  -0.675603   -0.0971684
H -1.21277   0.16212   2.8923    -0.107455    0.40473     0.0099677
H -3.24614   1.17173   3.89426   -0.0204861   0.105336   -0.0431226
H -3.05392   4.39515   1.1196    -0.102229    0.510269   -0.320045 
H -0.991205  3.39326   0.105134  -0.161888   -0.0382716   0.0802963
H  1.39119  -2.59809   0.595888   0.012102    0.0749681  -0.0207599
H  3.24411  -3.58059  -0.641083   0.0215299  -0.0928336   0.126635 
36
Energy=-232.532871663 Properties=species:S:1:pos:R:3:forces:R:3
C -2.19905   -2.41051  -3.82243  -0.697167  -0.3411     -0.164599 
N -0.92218   -2.85095  -3.33107  -0.519778  -0.613743   -0.554654 
C -0.647907  -4.25705  -3.54992   0.12028    0.374666   -0.0549956
C -0.225415  -2.11646  -2.4237   -0.261593   0.0754574  -0.0957619
C -0.842502  -1.08328  -1.72481  -0.373722   0.647439    0.515165 
C -0.160814  -0.335393 -0.78489  -0.0254096  0.166823   -0.147162 
C  1.20549   -0.526135 -0.564761  0.0704412 -0.821508   -0.833108 
C  2.01506    0.202007  0.359748  0.301582   0.285585    1.03191  
C  1.66015    1.34019   0.949601 -3.49123    3.47511     1.37408  
C  2.09693    2.26868   2.06526   2.99103   -2.54849    -0.760647 
C  1.62491    3.29728   2.89477  -1.18765   -0.545562   -1.61562  
C  2.45394    3.93866   3.77916   0.808818  -0.273363    0.172843 
C  3.77683    3.49608   3.8937   -0.491774   0.528722    0.0579951
N  4.69402    4.18393   4.76161   0.818153   0.683942    0.589448 
O  5.25988    5.17723   4.32522  -0.562102  -0.619731    0.0652807
O  4.89355    3.73042   5.87376  -0.248646  -0.0100789  -0.43318  
C  4.27647    2.45337   3.1308   -0.250597   0.470399    0.213448 
C  3.43734    1.86855   2.22148   0.603546   0.099493    0.679179 
C  1.81269   -1.58085  -1.29213   0.184406   0.427145    0.453591 
C  1.13042   -2.35615  -2.18629  -0.103194  -0.154039    0.17744  
H -2.52071   -3.04607  -4.66904   0.247623   0.167054    0.435151 
H -2.12794   -1.40907  -4.22249   0.0396161  0.409494    0.0839663
H -3.01018   -2.44368  -3.05867   0.39432   -0.00248483 -0.29104  
H -0.0708882 -4.41285  -4.4545    0.278574   0.014697   -0.332768 
H -0.0860044 -4.64769  -2.71539   0.048485  -0.273206    0.260436 
H -1.57903   -4.79951  -3.67797  -0.110525  -0.106086    0.238499 
H -1.90066   -0.84939  -1.84412   0.352063  -0.263265   -0.100472 
H -0.730951   0.394409 -0.219339  0.26945   -0.0223753  -0.0537679
H  2.93755   -0.273565  0.673985 -0.0113077 -0.218429   -0.257431 
H  0.72916    1.87538   0.712081 -0.35954   -1.01512    -1.05534  
H  0.601272   3.64995   2.7456    0.245945  -0.130303    0.215255 
H  2.09791    4.75992   4.38445   0.0181928 -0.0804418  -0.0574644
H  5.29642    2.18571   3.2579    0.581103  -0.312343   -0.0236534
H  3.79213    1.04632   1.60665   0.212094   0.465836    0.358904 
H  2.86678   -1.77743  -1.13463  -0.0503477  0.0453374   0.0117319
H  1.61437   -3.17821  -2.68317   0.158855   0.0144741  -0.102656 
36
Energy=-233.371615063 Properties=species:S:1:pos:R:3:forces:R:3
C -4.22527  -2.16758    0.311077  -0.316174   0.937393   -0.570663  
N -2.99003  -2.21039    1.04556   -0.683711  -0.58218     0.232815  
C -3.13395  -2.61352    2.43018    0.272083   0.284312   -0.269999  
C -1.86255  -1.60721    0.583761  -0.281142   0.0364524  -0.169534  
C -1.93135  -0.662689  -0.435974  -0.072945   0.46223    -0.717366  
C -0.802442 -0.0229229 -0.90898    0.107312  -0.20248    -0.223351  
C  0.469336 -0.367747  -0.444979  -0.387939   0.552311    2.12903   
C  1.6411    0.4606    -0.700843  -0.0632186 -1.28646    -1.59298   
C  2.65225   0.894369   0.0466686  0.656272  -0.559974    0.63852   
C  3.93957   1.37749   -0.450983  -0.27503    1.10965     0.175098  
C  4.51487   1.15057   -1.71052   -0.723079  -0.839036    0.159053  
C  5.7083    1.72602   -2.06464    0.367198   0.29743     0.341073  
C  6.31405   2.6115    -1.16573    0.345883  -0.209647   -0.544713  
N  7.59502   3.18954   -1.46988    0.728811   0.015668   -0.283005  
O  8.48658   2.44076   -1.84637   -0.636383   0.183126    0.0262596 
O  7.74505   4.3873    -1.31104   -0.251798  -0.262644    0.132052  
C  5.76088   2.90434    0.0700524 -0.0401122 -0.362591   -0.513088  
C  4.59562   2.274      0.413357  -0.46192   -0.137206    0.299604  
C  0.513898 -1.3358     0.589946   0.502461   0.430068   -0.222961  
C -0.604627 -1.93495    1.09594   -0.0510064  0.0599422   0.0180864 
H -4.65241  -1.1498     0.387366  -0.100963  -0.0987115  -0.197791  
H -4.95819  -2.82376    0.758555   0.0466148 -0.379265    0.00614979
H -4.13337  -2.40593   -0.77387    0.241766   0.0271242   0.800544  
H -4.13994  -2.42881    2.78984   -0.218905   0.066049   -0.0828569 
H -2.92411  -3.66743    2.53016    0.155985  -0.458089    0.23377   
H -2.46823  -2.02509    3.05324    0.22202   -0.054399    0.122462  
H -2.87827  -0.343575  -0.872048   0.213885  -0.249287    0.297507  
H -0.94546   0.762869  -1.64355    0.229712  -0.0866503   0.07143   
H  1.75079   0.488113  -1.77933    0.317995   0.628051   -0.263463  
H  2.63716   0.877676   1.14625   -0.373023  -0.0997237  -0.519227  
H  4.04118   0.417369  -2.36816    0.1311     0.386849    0.109671  
H  6.17027   1.51387   -3.01815    0.0201531  0.0456403   0.0876393 
H  6.28779   3.57046    0.707816   0.120388   0.407721    0.460967  
H  4.13021   2.47959    1.37309    0.178833  -0.00714539 -0.104885  
H  1.47956  -1.61606    0.994309  -0.0222036  0.109501   -0.0521914 
H -0.534283 -2.62936    1.91431    0.10108   -0.164031   -0.0136552 
36
Energy=-232.606779161 Properties=species:S:1:pos:R:3:forces:R:3
C  3.40366   -3.68974  -3.76176    0.578523     0.921198   -0.247356 
N  2.75279   -3.87847  -2.49384    0.624337    -0.96742    -0.531149 
C  2.17335   -5.1981   -2.34202    0.3491       0.193985    0.31656  
C  2.39983   -2.84034  -1.6901     0.194581     0.0172273  -0.310164 
C  2.36981   -1.5399   -2.18475   -0.126473     0.885642   -0.27477  
C  1.99669   -0.471519 -1.39303    0.0902575   -0.189757   -0.219976 
C  1.72336   -0.642367 -0.0337251  0.06768     -0.704637   -1.00053  
C  1.31265    0.453207  0.786457  -0.296709     0.352586    1.44042  
C  0.664397   1.56614   0.454037  -3.01503      1.73042    -2.93629  
C -0.0598198  2.7076    1.13206    2.44268     -1.3795      2.45248  
C -1.23615    3.46729   1.04248    0.490687    -1.03314    -1.60006  
C -1.51274    4.46417   1.94277    0.505364     0.215295    0.540516 
C -0.626851   4.66535   3.00756   -0.343148     0.532035   -0.327894 
N -0.829069   5.74804   3.93206   -0.64136      0.311767    0.813643 
O -0.889467   5.46296   5.12049    0.288062    -0.00344129 -0.564374 
O -0.964455   6.87986   3.50425    0.0511709   -0.488644   -0.189976 
C  0.523182   3.90949   3.16566   -0.440681     0.233854   -0.200646 
C  0.795896   2.95707   2.22143    0.00553899   0.270283    0.717394 
C  1.76542   -1.97526   0.44774    0.000752777  0.93955     0.519067 
C  2.08523   -3.04172  -0.34378   -0.245852     0.0077173  -0.161536 
H  3.83781   -2.6731   -3.80762    0.0616459   -0.602124    0.0987751
H  2.67043   -3.7278   -4.5548    -0.235543    -0.206245   -0.555822 
H  4.22479   -4.40918  -3.98653   -0.644333     0.260974    0.500552 
H  2.5752    -5.70908  -1.47431    0.123195    -0.141463    0.317619 
H  1.10471   -5.1085   -2.22054   -0.478752    -0.136546   -0.0386132
H  2.41525   -5.81177  -3.20372   -0.114316     0.0960862  -0.116394 
H  2.58554   -1.30791  -3.22796   -0.122364    -0.231115    0.331434 
H  1.91373    0.498822 -1.87165    0.0840554   -0.060577    0.285792 
H  1.51481    0.270469  1.83605   -0.236762    -0.0333224   0.27549  
H  0.394675   1.8179   -0.58204    0.546903    -1.12666    -0.44306  
H -1.88092    3.31699   0.172914   0.0278395   -0.0272916   0.380074 
H -2.39765    5.07648   1.84474    0.0876828   -0.0457928   0.0160062
H  1.15846    4.1327    3.98705    0.447877    -0.0195569   0.464018 
H  1.68713    2.34276   2.31243   -0.153266     0.393292    0.134459 
H  1.53795   -2.15503   1.49201   -0.0111206    0.0653163  -0.0247957
H  2.05939   -4.0437    0.0464097  0.0377808   -0.0299922   0.139111 
36
Energy=-233.298450005 Properties=species:S:1:pos:R:3:forces:R:3
C  5.74028    2.92836    1.8281    -0.432252     0.617299   -0.655602  
N  4.99924    1.86436    2.44909    0.582482     0.451762    0.908005  
C  5.73172    1.2185     3.5199    -0.721931     0.102439   -0.0134512 
C  3.90944    1.29513    1.86892    0.155037     0.241165   -0.16207   
C  3.63835    1.49803    0.519087  -0.209556    -0.00801779 -0.862706  
C  2.54812    0.915513  -0.0969824 -0.143496     0.160099    0.0320773 
C  1.61869    0.172141   0.634569   0.93467      0.0211614   0.971333  
C  0.446215  -0.452712   0.110017  -0.500618    -0.53363    -0.55479   
C -0.0796834 -0.20165   -1.0857    -0.880906     1.52783    -0.852163  
C -1.31116   -0.680236  -1.74108   -0.0324248   -1.58454     0.00369587
C -2.6451    -0.54778   -1.32639    0.982952     0.333514    0.95302   
C -3.65312   -1.25904   -1.92541   -0.129695    -0.267139   -0.882783  
C -3.33555   -2.07422   -3.01796   -0.258091    -0.106153    0.455817  
N -4.33832   -2.89731   -3.63814   -1.23875     -0.112621   -0.348158  
O -5.21326   -2.32859   -4.27714    0.507558    -0.136946    0.381944  
O -4.29501   -4.10424   -3.48383    0.382429     0.514216   -0.00720537
C -2.04103   -2.2011    -3.49442   -0.486629     0.203421    0.496486  
C -1.0509    -1.51756   -2.84216    0.526315     0.618614   -0.00313479
C  1.91394   -0.0162536  2.00844   -0.452728    -0.204806   -0.452336  
C  3.01798    0.516463   2.61128    0.0977106   -0.126847   -0.152193  
H  5.10882    3.42592    1.06794    0.206341    -0.0481308   0.566861  
H  6.57838    2.51646    1.28412    0.651622    -0.0480787  -0.14453   
H  6.10663    3.72021    2.52173   -0.363284    -0.79207    -0.117782  
H  5.18226    0.370321   3.91254    0.000300652 -0.129666   -0.0909877 
H  6.68098    0.866488   3.14604    0.501704    -0.0759205  -0.0443909 
H  5.87224    1.90738    4.34655    0.226724     0.228919    0.111509  
H  4.29739    2.07845   -0.127007  -0.0982897   -0.261031    0.32953   
H  2.45111    1.04905   -1.16949   -0.164864    -0.0576495   0.184909  
H  0.0268321 -1.26322    0.69577   -0.147647     0.198425    0.141242  
H  0.300108   0.58268   -1.75665    0.474754    -0.188395    0.545227  
H -2.85099    0.0589091 -0.440959   0.0102299   -0.153371   -0.352533  
H -4.6726    -1.18807   -1.57437    0.0597412   -0.0223773  -0.0559232 
H -1.87273   -2.85391   -4.31515    0.316972    -0.309866   -0.451828  
H -0.0236201 -1.59005   -3.1877    -0.154247    -0.104347    0.070227  
H  1.23012   -0.605769   2.60796    0.0086224    0.0260178  -0.0742579 
H  3.23329    0.31117    3.6449    -0.210751     0.0267183   0.126943  
36
Energy=-232.969593916 Properties=species:S:1:pos:R:3:forces:R:3
C -3.62773   1.51818   -2.62203   -0.332413   0.451192   -0.409975   
N -3.34922   1.35893   -1.22102   -1.13715    0.21708    -0.368668   
C -4.27037   2.06615   -0.353992   0.542218  -0.297435    0.185233   
C -2.14137   0.910521  -0.787069  -0.0189677  0.0720318  -0.165151   
C -1.0493    0.870511  -1.64875    0.723463   0.0628052  -0.525567   
C  0.192006  0.436718  -1.22632   -0.197216  -0.010534   -0.100194   
C  0.3788   -0.0688834  0.0625136 -1.0586     0.314641   -0.404952   
C  1.64423  -0.528677   0.536776   0.753335  -0.252255    0.898095   
C  2.83934  -0.349099  -0.0189177  1.35872    2.60146    -0.855985   
C  4.24464  -0.495117   0.477276  -0.775598  -2.34956     0.9934     
C  5.21238   0.30615    1.10207   -1.33445    0.808796   -0.946281   
C  6.39683  -0.221805   1.54832    0.326775  -0.777001   -0.145618   
C  6.59619  -1.60249    1.43421    0.386136   0.529125   -0.152844   
N  7.85044  -2.19479    1.81346    0.7691    -0.266781    0.958026   
O  7.83143  -2.99885    2.73564   -0.193516   0.266058   -0.600837   
O  8.86817  -1.85625    1.23727   -0.599231   0.098441    0.0219035  
C  5.65077  -2.4419     0.868122   0.408355   0.523454    0.1241     
C  4.50147  -1.87606    0.386498  -0.090094  -0.158247    0.0565897  
C -0.749471 -0.0223572  0.919851   0.838017  -0.452655    0.0371445  
C -1.96672   0.452604   0.521339   0.156339   0.254524   -0.0438666  
H -4.71778   1.46585   -2.80421    0.396068   0.0994957   0.244035   
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H -3.91331   3.06807   -0.14388    0.121996   0.461905    0.000702562
H -5.23691   2.14097   -0.828295  -0.240993  -0.125319   -0.0111782  
H -4.34586   1.55648    0.601087  -0.27839   -0.088396    0.0283573  
H -1.10506   1.22735   -2.67744   -0.19661   -0.0358827   0.393169   
H  1.01407   0.515952  -1.9302    -0.0759134 -0.196028    0.192325   
H  1.59602  -1.01036    1.50712    0.142718   0.0498809   0.156197   
H  2.9828    0.153383  -0.986658  -0.809496  -0.0439501   0.0748664  
H  5.04576   1.38589    1.13131    0.0225858 -0.353144    0.214138   
H  7.15814   0.405891   1.98877   -0.0522531 -0.0663968  -0.0395637  
H  5.8802   -3.47651    0.797129  -0.0653582 -0.637081   -0.0708909  
H  3.73553  -2.50208   -0.0622795  0.236206   0.0200028   0.0628417  
H -0.641982 -0.384321   1.93572    0.0528033 -0.00242549 -0.0475422  
H -2.78617   0.516711   1.21508    0.0454465 -0.158236    0.141265   
36
Energy=-233.606645655 Properties=species:S:1:pos:R:3:forces:R:3
C -2.36079    4.37597   3.60796   0.815753  -0.789995    -0.86567   
N -3.03501    3.10638   3.41592   0.296604   0.0109228    0.334967  
C -3.61556    2.73743   4.68355  -0.608765   0.0358839   -0.125749  
C -2.5191     2.12203   2.58552   0.174134  -0.524399    -0.133631  
C -1.32038    2.34621   1.88381  -0.155465  -1.39555     -0.70137   
C -0.824685   1.39555   0.978762 -0.669725   0.192428     0.599029  
C -1.45669    0.157214  0.801464 -0.0945786  0.000401756 -0.13693   
C -1.05607   -0.850608 -0.167949 -0.47889    0.125596     0.805002  
C -0.142228  -0.750835 -1.12588   0.0574984 -0.460436    -1.07243   
C  0.0792153 -1.67925  -2.21058   0.0229713 -1.0291       0.595584  
C -0.347869  -3.02148  -2.19562   0.219167   0.197895    -0.524267  
C -0.147275  -3.82855  -3.29418  -0.159429   0.150568     0.271706  
C  0.51108   -3.33018  -4.41094   0.144416  -0.204459    -0.370586  
N  0.73315   -4.23223  -5.52748  -0.341752  -0.0632307    1.7136    
O  0.295597  -5.36322  -5.40475   0.0431414  0.21451     -0.434705  
O  1.40336   -3.81979  -6.42854   0.456968   0.166237    -1.16472   
C  1.03216   -2.03394  -4.41994  -0.199098   0.02689     -0.188995  
C  0.82236   -1.24779  -3.30736  -0.0986952  0.114933    -0.363694  
C -2.61989   -0.101559  1.56315   0.696781   0.373887    -0.629169  
C -3.16371    0.848536  2.38233   0.809236   1.0338       0.328291  
H -3.10249    5.10395   3.8199   -0.615268   0.746283     0.128877  
H -1.86295    4.59044   2.67723   0.102385   0.651407    -0.214784  
H -1.60953    4.3821    4.4173   -0.145041  -0.210898    -0.182429  
H -4.70607    2.67296   4.63403   0.0369537 -0.0795474    0.00350533
H -3.1927     1.8093    4.98826   0.0524724 -0.961955     0.482563  
H -3.33884    3.49048   5.4162   -0.209684  -0.0572189    0.167873  
H -0.73012    3.21893   2.04916   0.141842   0.280922    -0.0445965 
H  0.0618136  1.62818   0.421279  0.225071   0.010171    -0.0378477 
H -1.60143   -1.78133  -0.13762  -0.219911  -0.0538633    0.217491  
H  0.397536   0.123852 -1.32775   0.589608   1.33584      0.331535  
H -0.804097  -3.47232  -1.34515  -0.312413   0.0798719    0.455337  
H -0.522832  -4.84182  -3.28476   0.150628   0.0119914   -0.120146  
H  1.53218   -1.62948  -5.30359  -0.0893684 -0.347038     0.386965  
H  1.18613   -0.237945 -3.27603   0.181693   0.219891    -0.193357  
H -3.07487   -1.06255   1.38914  -0.300344   0.00252294   0.295407  
H -4.04687    0.577786  2.90912  -0.518894   0.194845     0.387339  
36
Energy=-233.008920354 Properties=species:S:1:pos:R:3:forces:R:3
C -6.91381   1.48557    0.563479   0.905913   -0.991877   0.452855  
N -5.63558   2.1082     0.277346  -0.05961    -0.0602253 -0.443479  
C -5.888     3.19125   -0.641044   0.254792    0.0405975 -0.00929468
C -4.47429   1.35773    0.163912   0.539686   -0.172733  -0.303703  
C -4.51265  -0.0362972  0.350442   1.45096     0.0834822 -0.285907  
C -3.33725  -0.801814   0.318795   0.207449    0.590669  -0.250111  
C -2.09656  -0.222661   0.0194314  0.972331    1.67214    1.22968   
C -0.723528 -0.740258   0.18956   -1.77155    -1.98091   -1.11122   
C  0.47386  -0.259762   0.502741   0.123044    0.0793905 -0.993819  
C  1.74614  -0.897099   0.245499  -0.121854   -1.40105    0.373881  
C  1.92472  -2.04405   -0.552491   0.336032    0.309608   0.325276  
C  3.18277  -2.57436   -0.738309  -0.21464     0.0818819  0.0459065 
C  4.27873  -1.9991    -0.108313   0.136444   -0.374354   0.0152951 
N  5.56851  -2.63424   -0.316248  -1.21123    -0.346206   0.82333   
O  5.58432  -3.85181   -0.370391   0.0659662   0.454451  -0.314047  
O  6.51855  -1.90719   -0.314513   1.14698     0.458083  -0.174086  
C  4.1218   -0.920715   0.765928   0.331605    0.0919202 -0.376668  
C  2.85281  -0.411094   0.938629   0.291796    0.297231  -0.275992  
C -2.06668   1.16649   -0.24429   -0.583926   -0.445679   0.482496  
C -3.18852   1.93978   -0.130426  -1.16239    -0.663823  -0.113833  
H -7.66917   2.18064    0.296451  -0.755489    0.403789   0.0753542 
H -6.9191    1.29679    1.62387   -0.365789   -0.262048   0.515314  
H -7.0994    0.533005   0.036551   0.103325    0.333329  -0.0219433 
H -6.24129   4.09438   -0.135691   0.111612   -0.0987922  0.0658167 
H -4.98897   3.38236   -1.178      0.619773    0.540752  -0.476413  
H -6.64241   2.86587   -1.35197   -0.14097     0.160189  -0.354544  
H -5.43385  -0.558853   0.475765  -0.25434    -0.0999715  0.25621   
H -3.40156  -1.8532     0.52188    0.00813594 -0.279497   0.0555368 
H -0.743794 -1.76936   -0.134655   0.300864   -0.658125   0.17029   
H  0.653946  0.7427     0.747303  -0.325277    1.35393    0.725937  
H  1.11328  -2.56031   -1.0105    -0.511882    0.0870736 -0.270781  
H  3.30922  -3.42609   -1.39131    0.128834   -0.00648    0.119271  
H  4.98294  -0.450722   1.24759   -0.307227   -0.398589  -0.125936  
H  2.68568   0.430284   1.58457    0.159684    0.17573    0.235559  
H -1.09135   1.56857   -0.463016  -0.186194    0.383755  -0.0962636 
H -3.07702   2.97779   -0.332627  -0.222853    0.642349   0.0300428 
36
Energy=-232.951141137 Properties=species:S:1:pos:R:3:forces:R:3
C -5.71668    2.95669   -2.34687    1.39801    0.0340453  0.545144 
N -5.20014    1.60361   -2.42245   -0.182047  -0.188946   0.654363 
C -6.33786    0.718176  -2.37462    0.648354  -1.05756   -0.589583 
C -4.02497    1.23734   -1.78253    0.526656  -0.35099    0.483804 
C -3.28855    2.19146   -1.05664    0.883916  -1.16862    0.118997 
C -2.05793    1.86017   -0.469786   0.0904862 -0.721143  -0.328244 
C -1.55709    0.551876  -0.512978  -0.631751  -1.47814   -0.683783 
C -0.293118  -0.0875467 -0.0983197  0.373252   2.52498    0.433384 
C -0.0248796 -1.04196    0.784765   0.3571     0.366184   0.480817 
C  1.23601   -1.25935    1.45648    1.06078   -0.16021   -1.14004  
C  2.42217   -0.560666   1.1581    -0.112577  -0.402099   0.43806  
C  3.57516   -0.809696   1.87017   -0.214195   0.160034   0.0520801
C  3.58141   -1.77945    2.86439    0.309671  -0.402823  -0.305483 
N  4.86016   -2.03439    3.50702   -1.48356   -1.2249     0.42245  
O  5.21505   -3.19842    3.57596    0.0924977  0.471156  -0.143775 
O  5.3856    -1.09554    4.03015    0.902759   0.75631    0.142762 
C  2.44858   -2.55666    3.11835    0.309879   0.0896887  0.224234 
C  1.30903   -2.29141    2.38967   -0.086422   0.185959   0.400896 
C -2.33296   -0.426871  -1.17648   -0.043869   0.89533    0.134589 
C -3.48977   -0.100603  -1.82826   -0.675231   1.26663    0.228642 
H -6.62067    2.98164   -2.90111   -0.624615   0.239898  -0.580045 
H -4.96798    3.58505   -2.79932    0.123317   0.590254  -0.21454  
H -5.91192    3.32433   -1.32404    0.0133866 -0.237118  -0.111499 
H -6.10721   -0.226961  -1.87527   -0.0834206  0.15563   -0.0354099
H -7.14624    1.21588   -1.89305   -0.721597   0.0560827  0.629366 
H -6.63127    0.51359   -3.40052   -0.233004  -0.279951  -0.242929 
H -3.65998    3.1774    -0.891339  -0.0862565  0.333906  -0.117021 
H -1.50004    2.63023    0.0267513  0.128261   0.157785   0.205994 
H  0.555799   0.483783  -0.441111   0.346591   0.181923  -0.129587 
H -0.75879   -1.61315    1.26673   -1.40848   -0.600896   0.169017 
H  2.4898     0.150112   0.367567  -0.251654   0.376432  -0.293573 
H  4.46413   -0.231952   1.66092    0.0500442 -0.13453    0.054556 
H  2.44131   -3.30623    3.91368    0.163912   0.213196  -0.453718 
H  0.407743  -2.84861    2.56375   -0.107027  -0.255961   0.202309 
H -1.90567   -1.41583   -1.19      -0.362974  -0.187723  -0.191272 
H -4.00572   -0.893602  -2.31379   -0.470191  -0.203813  -0.46096  
36
Energy=-232.790319459 Properties=species:S:1:pos:R:3:forces:R:3
C -4.77969   1.34198   -4.29785   0.703466   0.355868    0.220741 
N -5.00572   1.29711   -2.86593  -0.796114   0.648663   -0.094359 
C -5.8864    2.3987    -2.56242   0.0731071 -0.404021    1.65985  
C -4.00396   0.940845  -1.97474   0.493735   0.0994003   0.504191 
C -2.72363   0.601627  -2.44937   0.131999  -0.34257     1.44677  
C -1.72106   0.162111  -1.57172  -0.476023   0.343974    0.55736  
C -1.92909   0.123362  -0.186242 -0.952526   0.655853    0.159627 
C -1.02809  -0.303022   0.882493  0.64883   -0.772896   -0.850783 
C  0.237745  0.056609   1.0586    0.143529  -1.24811    -0.736095 
C  1.25781  -0.672347   1.7849   -0.221023  -0.747029    1.66945  
C  1.42966  -2.07012    1.81459  -0.0528602  0.743469    0.0989011
C  2.43105  -2.63279    2.57555   0.0380426  0.151309    0.0329171
C  3.25496  -1.82343    3.34695  -0.365935  -0.224073    0.187053 
N  4.25336  -2.49908    4.1579   -1.03813    0.604344    0.735375 
O  3.85     -3.21435    5.05865   0.243174   0.0811106  -0.681263 
O  5.39096  -2.20198    3.93704   1.09143   -0.0757296  -0.0624116
C  3.04854  -0.443336   3.41462   0.608439  -0.273587   -0.0434469
C  2.03763   0.0949761  2.6477    0.509406   0.00452202 -0.252601 
C -3.19091   0.537212   0.300296  0.53753   -0.611431   -0.725552 
C -4.20553   0.883449  -0.548318  0.306744   0.2769     -1.352    
H -4.92112   0.364667  -4.68495   0.0172094 -0.945098   -0.589267 
H -3.75835   1.66193   -4.41864   0.413375   0.21746    -0.821061 
H -5.43415   2.0434    -4.84481   0.272806  -0.387034    0.54273  
H -5.36971   3.36159   -2.52115   0.0368965  0.0776443  -0.0781362
H -6.66914   2.41719   -3.28358  -0.595936   0.133631   -0.394394 
H -6.32777   2.19242   -1.5913   -0.206632   0.316113    0.232168 
H -2.46123   0.709845  -3.47738   0.0565131 -0.243868   -0.30945  
H -0.776242 -0.141171  -1.97931   0.274697  -0.0216042  -0.0546477
H -1.37582  -1.11039    1.50845  -0.359858  -0.00483784  0.170079 
H  0.731598  0.76221    0.462441  0.0594437  1.35835    -0.857838 
H  0.790039 -2.74133    1.29011  -0.360796  -0.0384296  -0.526376 
H  2.57983  -3.70288    2.55059   0.0166854  0.0480318   0.128971 
H  3.70691   0.20073    4.00298  -0.331909  -0.376098   -0.0726205
H  1.85429   1.15303    2.65093   0.0720739  0.251798    0.157572 
H -3.30719   0.484415   1.3701   -0.367008   0.193354    0.0353848
H -5.12707   1.16926   -0.101253 -0.624382   0.154624   -0.0368415
36
Energy=-232.995085204 Properties=species:S:1:pos:R:3:forces:R:3
C -6.7364    1.50306   0.30554    0.00974392 -0.165499  -0.410095  
N -6.08009   0.37142  -0.321022  -0.255524    0.274091  -0.459505  
C -7.02779  -0.715506 -0.350082   0.357737   -0.0912194 -0.0964026 
C -4.73009   0.119338 -0.124433   0.475817   -0.397432   0.0965818 
C -3.96521   0.967159  0.697595   1.30168    -0.954183  -0.421167  
C -2.58312   0.775753  0.845162  -0.68114    -0.400184  -0.488531  
C -1.92874  -0.310837  0.248977  -0.255904    0.456911  -0.277261  
C -0.487019 -0.507876  0.263513  -0.0105817  -0.454493   0.303156  
C  0.48256   0.38277   0.434865  -0.0303053   0.0765375  0.104641  
C  1.91647   0.222434  0.316385   1.17133    -1.04062    0.371895  
C  2.72142  -0.526251  1.19713   -0.249909    0.302139  -0.716151  
C  4.0546   -0.732832  0.917096   0.265546    0.0699414 -0.177685  
C  4.6202   -0.171576 -0.220457  -0.0754269   0.717589  -0.120423  
N  6.04471  -0.343391 -0.450108  -0.665493   -1.49324   -0.0465002 
O  6.35508  -1.3999   -0.972721   0.17334     0.501343   0.0186858 
O  6.79105   0.489461 -0.0252366  0.433064    0.57179   -0.00761539
C  3.87267   0.655682 -1.06229    0.322824   -0.252114   0.0584209 
C  2.54244   0.850552 -0.758307  -0.149605   -0.151782  -0.162377  
C -2.70942  -1.20869  -0.515592   0.606538    0.800577   0.482941  
C -4.03955  -0.986084 -0.74072   -0.555345    0.95664    0.893697  
H -6.00624   2.04747   0.849115   0.036429    0.783177   0.462398  
H -7.46726   1.06902   0.967016  -0.441578    0.331641   0.591196  
H -7.25417   2.18932  -0.387598   0.316253   -0.490654  -0.0824152 
H -7.98432  -0.432229 -0.797994   0.31463     0.0865428 -0.0710111 
H -6.58144  -1.52142  -0.88335   -0.00118874 -0.742156  -0.528146  
H -7.19883  -1.04156   0.672101  -0.311336   -0.285749   0.346837  
H -4.41456   1.74912   1.2668     0.104437    0.302714   0.111491  
H -2.02597   1.47733   1.43521    0.128686    0.0890094  0.190521  
H -0.163732 -1.52145   0.0825821 -0.0440059  -0.284099  -0.0735203 
H  0.317696  1.41272   0.530764  -0.972059    1.37366    0.210386  
H  2.35476  -0.929091  2.11255   -0.518928   -0.244538   0.242749  
H  4.64716  -1.34888   1.5783     0.0829375   0.098743  -0.0389947 
H  4.30667   1.0825   -1.96999   -0.0867325  -0.0795701  0.494831  
H  1.92259   1.46155  -1.38725   -0.0284419   0.149682  -0.274708  
H -2.16318  -2.02427  -0.959697  -0.29707    -0.222356  -0.17167   
H -4.55047  -1.7024   -1.33791   -0.470409   -0.192843  -0.35625   
36
Energy=-232.608448631 Properties=species:S:1:pos:R:3:forces:R:3
C -4.28894    3.04409   -3.86221  -0.0738738  -0.408162    1.64024   
N -2.96132    2.462     -3.81732  -0.602613   -0.350689   -0.515434  
C -2.60327    2.14966   -5.17941   1.67545    -0.553478    0.357034  
C -2.58021    1.6082    -2.7924    0.295906   -0.70208     0.467356  
C -3.47883    1.30702   -1.75253   1.11169    -0.747075    0.337238  
C -3.08591    0.510216  -0.666572  0.664019    0.126141   -0.599951  
C -1.81641   -0.0815856 -0.616788 -0.00847208  1.77116    -0.201404  
C -1.23242   -0.724751   0.560686 -0.0405566  -1.21961     0.536677  
C -0.743659  -0.278153   1.71149  -0.442259    0.531693   -0.322807  
C -0.0572243 -0.937809   2.80874   0.21591    -1.53373     0.589495  
C -0.54579   -1.17746    4.10799   0.328471    0.0876535  -0.700775  
C  0.163284  -1.97063    4.9835    0.0402584   0.0392882  -0.139901  
C  1.38424   -2.50956    4.5991    0.348687    0.39196     0.336286  
N  2.1069    -3.26042    5.61271   0.816779    0.118782   -1.85687   
O  3.31359   -3.09371    5.65465  -0.437173    0.0150149   0.27296   
O  1.47698   -4.07471    6.22207  -0.411773   -0.453318    0.991507  
C  1.94175   -2.21171    3.35318   0.185481   -0.202441    0.37476   
C  1.21515   -1.41239    2.49701   0.0152444  -0.458668   -0.0726093 
C -0.937525   0.157223  -1.69878  -0.679507   -0.0696848   1.00208   
C -1.27412    1.002     -2.71982  -1.5065      0.321016   -0.245798  
H -4.46522    3.34838   -4.86288  -0.542969    0.569796   -0.385844  
H -4.26138    3.89234   -3.19902  -0.374194    0.507853    0.30739   
H -5.10584    2.37401   -3.5411    0.225182    0.0738671  -0.185724  
H -2.58409    1.07393   -5.37502  -0.0262711  -0.031208   -0.0751685 
H -3.27921    2.64415   -5.83643  -0.103717   -0.00727947 -0.716551  
H -1.61043    2.55741   -5.34805   0.375862   -0.103187   -0.332994  
H -4.4936     1.63411   -1.77774  -0.230406    0.287532    0.0673148 
H -3.78215    0.350488   0.133753 -0.13332    -0.0753483   0.2022    
H -1.19865   -1.79449    0.422477  0.0529752  -0.543421    0.0984477 
H -0.632427   0.737415   1.94262  -0.559573    1.85376    -0.267326  
H -1.44569   -0.741742   4.47548  -0.594324    0.173609   -0.197529  
H -0.247912  -2.18339    5.95998   0.149033   -0.00900988  0.00273783
H  2.89175   -2.65       3.03719  -0.312792    0.274703    0.315381  
H  1.59323   -1.17291    1.5209    0.193939   -0.0898948  -0.204653  
H  0.0285244 -0.312221  -1.61415   0.190612    0.100365   -0.330507  
H -0.550684   1.13744   -3.48734   0.194802    0.314098   -0.54725   
36
Energy=-232.518037035 Properties=species:S:1:pos:R:3:forces:R:3
C -3.58418     5.36659  -0.869764   0.79398      0.00603061  0.447957  
N -2.83426     4.35844  -1.5945     0.105939     0.298433    0.0123687 
C -3.26944     4.41214  -2.96888    1.05768     -1.25318    -0.332733  
C -2.52827     3.13758  -1.01095    0.104774    -0.721006    0.0278516 
C -2.94069     2.86028   0.305332   0.642178    -1.28298    -0.29575   
C -2.57301     1.66454   0.940626   0.195222    -0.182279   -0.655767  
C -1.85473     0.669223  0.264055   2.09347      0.578519   -0.834288  
C -1.13432    -0.511874  0.780383  -2.03962     -0.274911    1.42507   
C -0.00373205 -1.15968   0.525796   0.0196627   -0.365084   -2.09269   
C  0.411022   -2.53193   0.790938  -1.11463     -0.719003    1.52625   
C  0.737453   -3.59091  -0.0786558  0.00135749   0.776188    0.441973  
C  1.12062    -4.81418   0.426551  -0.083401     0.166637    0.0661677 
C  1.15205    -5.01922   1.79984   -0.630332    -0.401264    0.182858  
N  1.46431    -6.35622   2.27788    1.15798      1.6714      0.486049  
O  2.02934    -6.39867   3.35705   -0.4164      -0.381788    0.00339659
O  1.2697     -7.27527   1.53716   -0.319104    -0.829344   -0.346235  
C  0.741291   -4.02024   2.68593    0.415303    -0.203701    0.169081  
C  0.35819    -2.80694   2.15582    0.459262    -0.510727    0.466196  
C -1.50493     0.913357 -1.08436   -0.145031     0.523884    0.704033  
C -1.77922     2.10883  -1.68859   -1.07196      0.744886    0.521274  
H -4.42597     4.89043  -0.434265  -1.19745     -0.0343042   0.557444  
H -3.88715     6.08015  -1.61752   -0.260301     0.47876     0.330613  
H -3.02539     5.90065  -0.0810943  0.0823305   -0.461344   -0.30422   
H -4.13801     3.77786  -3.16661   -0.108321     0.0257913  -0.00247884
H -3.47192     5.4255   -3.22424   -0.151873     0.518647   -0.469633  
H -2.43672     4.07115  -3.57776   -0.0224029   -0.148467   -0.397806  
H -3.57908     3.52404   0.843171   0.000213696  0.317536    0.227113  
H -2.85932     1.51554   1.96367   -0.056179    -0.0569107   0.27742   
H -1.79464    -0.985777  1.49029   -0.0891663   -0.544447    0.571496  
H  0.686648   -0.862713 -0.20383    0.722946     1.46946    -1.22704   
H  0.673394   -3.50763  -1.13869    0.0619246    0.405112   -0.502762  
H  1.41337    -5.60167  -0.253152  -0.0972314   -0.0589774   0.129809  
H  0.784227   -4.16867   3.76786   -0.1326      -0.152975   -0.478121  
H  0.0541925  -2.00205   2.79835   -0.0414131    0.0267664   0.272968  
H -0.948299    0.123885 -1.56152   -0.013432     0.200649   -0.369031  
H -1.47005     2.21591  -2.70039    0.0766198    0.373987   -0.53884   
36
Energy=-232.263773428 Properties=species:S:1:pos:R:3:forces:R:3
C -4.65924  -0.914456   4.74821   0.159842  -0.401504   -0.233698 
N -3.48577  -1.50624    4.13449   0.229475   0.0697437  -0.040902 
C -2.59035  -1.89696    5.19575   0.532644  -1.17319    -0.928731 
C -2.9619   -1.01379    2.94801   0.337156   0.281542   -0.431151 
C -3.56696   0.084872   2.3105    1.23608   -0.215981   -1.23639  
C -3.10075   0.546975   1.07046   0.399444  -0.520264   -0.0974689
C -1.96882  -0.0119285  0.46162   1.35653   -1.86253    -0.20782  
C -1.33781   0.115451  -0.870492 -2.11223    2.118       0.0181904
C -0.098196  0.008075  -1.33366   2.22494    0.526263    0.718743 
C  0.606267  0.598762  -2.467    -1.63963    0.392656   -1.02923  
C  1.95694   0.950574  -2.65696  -0.766794  -0.434344    0.278063 
C  2.38531   1.43877   -3.87211  -0.214838  -0.15169     0.0032962
C  1.47676   1.62016   -4.9068    0.034037   0.565947    0.13668  
N  2.00158   2.21257   -6.12603  -1.86742    0.0163603   0.137419 
O  1.50012   3.26319   -6.48712   0.420267  -0.319922    0.174974 
O  2.78701   1.54893   -6.73747   1.05596   -0.169981   -0.507086 
C  0.11459   1.37248   -4.71973   0.108313   0.112262   -0.377751 
C -0.289635  0.888977  -3.49387   0.196996   0.0784829  -1.13493  
C -1.31259  -1.06657    1.13783  -0.786079   0.323477    0.379736 
C -1.80649  -1.58549    2.30242  -0.855515   0.730206    0.741192 
H -5.1283   -0.290262   4.03033  -0.793473   0.392531   -0.225016 
H -4.28016  -0.336782   5.57446  -0.463022   0.665794    0.487864 
H -5.39974  -1.63645    5.13531   0.552207  -0.064773   -0.292571 
H -1.5395   -1.79511    4.91087  -0.168106   0.0179228   0.046144 
H -2.8071   -1.32047    6.06395   0.238182   0.447508    0.803936 
H -2.79546  -2.9393     5.42355   0.182431  -0.330738    0.247184 
H -4.3644    0.626733   2.76641  -0.238042   0.183883   -0.0748978
H -3.62437   1.3507     0.590204 -0.0910751  0.263552   -0.116336 
H -2.04848   0.575286  -1.53989  -0.273372   0.297627   -0.377556 
H  0.70976  -0.335629  -0.762482  0.63617   -0.933221    1.79142  
H  2.68402   0.888221  -1.88095   0.192837  -0.319381    0.541851 
H  3.43332   1.65939   -4.0165   -0.0845801  0.077841   -0.0434246
H -0.6015    1.49302   -5.53651   0.365778   0.159306    0.307079 
H -1.32338   0.664241  -3.3096   -0.13181    0.00492205 -0.31877  
H -0.452073 -1.46898    0.629528  0.0163797 -0.293502    0.403429 
H -1.26025  -2.38649    2.73924   0.0103091 -0.534809    0.456538 
36
Energy=-232.656284401 Properties=species:S:1:pos:R:3:forces:R:3
C -6.66653    0.82367   -1.59309    1.38579    0.478825  -0.569972  
N -5.98769   -0.378584  -1.14893   -0.0590594  0.366422   0.492609  
C -6.91864   -1.13109   -0.34449    0.0988235 -0.639681  -0.210565  
C -4.64301   -0.361876  -0.807998   0.630481  -0.100465   0.389805  
C -3.90269    0.830178  -0.910499   1.16634   -0.981756   0.330738  
C -2.52473    0.849496  -0.647025  -0.24738   -0.653716   0.365318  
C -1.85195   -0.293401  -0.193715  -0.711045  -0.584153   0.270042  
C -0.438379  -0.480424   0.12674    0.659442   0.818314  -0.729004  
C  0.323941   0.297335   0.886118   0.593906   1.61574    0.759977  
C  1.76226    0.48528    1.03041    0.591485  -1.30954   -0.695341  
C  2.51442    1.02213    2.09353   -0.381256  -0.284042  -0.492422  
C  3.89089    0.964682   2.0716    -0.304348   0.0956565 -0.0918686 
C  4.54525    0.407334   0.98067    0.362651   0.589979  -0.355905  
N  5.99783    0.468276   0.968782  -1.20597   -1.80206   -0.44885   
O  6.54235   -0.256359   0.153887   0.282331   0.482339  -0.0135559 
O  6.53319    1.1036     1.82956    0.692613   0.701797   0.423769  
C  3.83171   -0.0455212 -0.131817   0.261156  -0.182502   0.00493845
C  2.45595    0.0268487 -0.0876021  0.833695  -0.489158  -0.111397  
C -2.60952   -1.47439   -0.0161547  0.329645   0.825636  -0.644683  
C -3.9335    -1.53148   -0.352754  -0.735544   1.2009    -0.190143  
H -7.63916    0.808937  -1.17026   -0.785475   0.553458  -0.106453  
H -6.71046    0.755105  -2.66708   -0.22397    0.328277  -0.593601  
H -6.17112    1.77265   -1.32203   -0.271755  -0.420921  -0.0418257 
H -7.18669   -2.08485   -0.807451   0.064953  -0.0199974  0.0571445 
H -6.48451   -1.28254    0.615554   0.227157  -0.534843   0.949273  
H -7.81787   -0.534723  -0.217382  -0.179065  -0.510977   0.262272  
H -4.36911    1.75997   -1.14572    0.0216773  0.210895  -0.280567  
H -1.9854     1.76551   -0.791387   0.158516   0.222507   0.0417952 
H  0.0822305 -1.24349   -0.431187  -0.25579   -0.539871   0.038083  
H -0.0335544  1.13036    1.41094   -1.75908    0.882405   0.830988  
H  2.0673     1.51364    2.92612   -0.528673  -0.0265282  0.417829  
H  4.45181    1.33832    2.91634    0.074123   0.0208046 -0.150477  
H  4.33994   -0.504382  -0.983633  -0.0580612  0.389385   0.351376  
H  1.86394   -0.327932  -0.910245   0.153388  -0.0555259 -0.256168  
H -2.04959   -2.32843    0.327166  -0.3146    -0.264935   0.0757424 
H -4.42638   -2.46144   -0.201027  -0.567099  -0.38267   -0.0789033 
36
Energy=-232.723096756 Properties=species:S:1:pos:R:3:forces:R:3
C -5.90004   0.271628   -3.36192    0.898967    0.957374   0.951967 
N -4.78506  -0.642641   -3.20589   -0.485977   -0.164011   0.0641748
C -5.23402  -1.94697    -3.62686    0.511514   -0.282086  -0.345608 
C -3.90355  -0.532582   -2.14028    0.478601   -0.160411   0.653903 
C -4.06426   0.495629   -1.19343    1.10229    -0.665988   0.489299 
C -3.13792   0.671969   -0.154496   0.191472   -0.681737  -0.575395 
C -2.0682   -0.214939    0.0282743 -0.135382    0.760032  -1.54226  
C -0.936557  0.0108742   0.926798   0.25318    -0.213766   1.22888  
C  0.084833  0.859078    0.923749  -0.608538    0.173586  -0.384654 
C  1.2576    0.977759    1.77176    0.529127   -0.450407   1.49818  
C  1.49369   1.94224     2.77087    0.00935272 -0.56802   -0.510653 
C  2.57884   1.82307     3.61152   -0.00226704 -0.0474896 -0.0836829
C  3.46707   0.767159    3.45327    0.340609   -0.221587  -0.0475663
N  4.62311   0.702427    4.33031   -1.2961      1.0045     0.0417077
O  4.52274   1.2996      5.38812    0.267902   -0.370671  -0.138184 
O  5.59973   0.154262    3.9097     0.838977   -0.628586  -0.0602213
C  3.31473  -0.151061    2.41139    0.193029    0.0253915  0.229768 
C  2.2238   -0.00787015  1.58118    0.0316068  -0.309272   0.241952 
C -1.94828  -1.29481    -0.877084   0.00186047  1.00246    0.697243 
C -2.79093  -1.42854    -1.94551   -1.36511     0.730786   0.033942 
H -6.61853  -0.21062    -3.97528   -0.663667    0.266367  -0.527994 
H -5.49913   1.14468    -3.8489    -0.14711     0.66124   -0.223932 
H -6.38418   0.586136   -2.42056    0.105199   -0.227463  -0.211354 
H -4.62939  -2.34567    -4.44618    0.0459275  -0.0476348  0.0812222
H -5.21101  -2.59789    -2.78492    0.107544   -0.991971   0.56625  
H -6.26521  -1.86068    -3.95797    0.145453   -0.539037  -0.141822 
H -4.91293   1.14134    -1.20732   -0.14165     0.307976  -0.150113 
H -3.26455   1.50193     0.51327    0.00012986  0.167044   0.188293 
H -0.964793 -0.68345     1.75245    0.100777   -0.258233   0.450409 
H  0.286142  1.52626     0.141753  -0.603027    1.04224   -1.49583  
H  0.879365  2.80307     2.89846   -0.613343    0.184568  -0.0420011
H  2.71961   2.54524     4.40304    0.147942   -0.0781296 -0.0395619
H  3.99823  -0.995893    2.29509   -0.136194    0.494308   0.0560062
H  2.05338  -0.701337    0.779206   0.0662549  -0.269083  -0.108124 
H -1.10816  -1.94616    -0.70175   -0.0274241  -0.279189  -0.276874 
H -2.62366  -2.26082    -2.58591   -0.141925   -0.323102  -0.567374 
36
Energy=-234.08394675 Properties=species:S:1:pos:R:3:forces:R:3
C  1.36765   4.2099    3.87641   0.0423122 -0.345511   0.536517  
N  2.22749   3.05893   3.73615  -0.120728  -0.619784  -0.660684  
C  3.2553    2.78165   4.70702  -0.315773   0.531128   0.0665579 
C  2.06297   2.21552   2.65884   0.814901   0.202285   0.627096  
C  0.946005  2.29629   1.84411  -1.02449    0.220045  -0.177666  
C  0.738622  1.42704   0.801584 -0.261693  -0.0303443  0.0711281 
C  1.6802    0.457662  0.474     0.40342   -0.132533   0.112412  
C  1.5471   -0.479178 -0.605053 -0.410806  -0.115265  -0.224122  
C  0.406756 -0.736264 -1.28963   0.51429   -0.356812  -0.357617  
C  0.235452 -1.7074   -2.35068   0.739012  -0.190845  -0.0435794 
C  1.31224  -2.54507  -2.74908  -0.435637   0.152754   0.123782  
C  1.1308   -3.51803  -3.70786   0.0200267  0.238426   0.0387184 
C -0.103268 -3.62822  -4.35084  -0.373149   0.0965262  0.193084  
N -0.313693 -4.62746  -5.35263   0.411456   0.260198   0.037567  
O  0.606575 -5.37357  -5.60986   0.437962  -0.279836   0.0739252 
O -1.37717  -4.66553  -5.92594  -0.64584    0.11676   -0.0798242 
C -1.17096  -2.79016  -3.9947    0.532276  -0.239992  -0.135527  
C -1.00114  -1.85099  -3.01      0.45844   -0.204574   0.28072   
C  2.83938   0.400617  1.267     0.159369   0.19958    0.129702  
C  3.03827   1.24824   2.33729  -0.312098  -0.159623  -0.300361  
H  1.86488   4.93742   4.51051   0.0207766  0.127018   0.0387872 
H  0.399616  3.94775   4.34614   0.260314   0.0691831 -0.162834  
H  1.18881   4.64769   2.90319  -0.0441352  0.19336   -0.125344  
H  3.33955   1.73208   4.93778  -0.0248792 -0.436728  -0.16452   
H  4.21882   3.17137   4.39341   0.326286   0.0242739 -0.129602  
H  2.99014   3.26364   5.63291  -0.118824   0.330298   0.404678  
H  0.159323  3.01466   2.06621   0.209818  -0.20446   -0.0802745 
H -0.196801  1.46716   0.265319  0.0563663  0.152004  -0.1061    
H  2.4605   -1.0118   -0.835524 -0.0938454 -0.0816917 -0.00413134
H -0.476462 -0.188243 -1.06154  -0.479134   0.313222   0.222089  
H  2.28061  -2.43342  -2.26637  -0.325711  -0.113929  -0.188696  
H  1.94018  -4.17979  -3.97787  -0.0637081 -0.0174937 -0.0747221 
H -2.10433  -2.89529  -4.51242  -0.20636   -0.0618555 -0.0872031 
H -1.84177  -1.26288  -2.70548  -0.17828    0.316301   0.0857122 
H  3.59004  -0.341766  1.01675  -0.0217299  0.123413   0.117916  
H  3.93674   1.17523   2.92449   0.0497958 -0.0754981 -0.0575827 
36
Energy=-233.014952068 Properties=species:S:1:pos:R:3:forces:R:3
C  1.30983    2.96818   -4.962     0.517469     0.290833   -0.178482 
N  2.19445    2.9282    -3.82195   0.235465    -0.308385    0.177377 
C  3.44824    3.6371    -3.86556  -0.317541     0.195635   -0.156047 
C  1.83918    2.2072    -2.7026    0.878513     0.202895   -0.246333 
C  0.554581   1.71628   -2.53909  -0.711933     0.229984   -0.245724 
C  0.168379   1.04564   -1.40483  -0.148786    -0.459953    1.01302  
C  1.0749     0.770714  -0.386898  2.07597      0.0243975  -0.590305 
C  1.02974    0.0214292  0.868004 -2.02721     -1.41861     0.38323  
C  1.14411   -1.31544    1.05458  -0.522189     2.24205    -0.567169 
C  0.71901   -2.01059    2.25507  -0.125155    -0.748747    1.30531  
C -0.584262  -2.55612    2.40926   0.883972     0.452693   -0.480703 
C -0.902279  -3.32128    3.51027   0.170914     0.0414763   0.227765 
C  0.0426051 -3.49531    4.52289   0.519165     0.235814   -0.305257 
N -0.263174  -4.27809    5.68054  -0.482784    -0.0770825   0.0622797
O -1.12203   -5.12704    5.57382  -0.23818     -0.177111   -0.264707 
O  0.310565  -4.04332    6.71824   0.496851     0.241986    0.115648 
C  1.3255    -2.93899    4.40528  -0.784533    -0.192498    0.271167 
C  1.65421   -2.21378    3.2888   -0.572455    -0.154048   -0.497217 
C  2.39315    1.22411   -0.567061  0.1137       0.338366   -0.620635 
C  2.77961    1.92865   -1.6886   -0.472465    -0.0541496   0.11397  
H  1.29229    1.98066   -5.41268  -0.18746     -0.251981   -0.297236 
H  1.64693    3.69154   -5.72983  -0.0721347   -0.306552    0.604112 
H  0.311954   3.22909   -4.63493  -0.25534      0.249202   -0.171658 
H  4.18138    3.21235   -3.19919   0.245188    -0.250449   -0.217746 
H  3.8548     3.70545   -4.86988  -0.0364687   -0.231216   -0.138669 
H  3.27685    4.63923   -3.51027   0.004298     0.827426    0.126551 
H -0.208198   1.92365   -3.28704   0.196327    -0.19224     0.273375 
H -0.869685   0.777385  -1.28372  -0.0548993   -0.216111   -0.0347525
H  0.65188    0.657951   1.65741  -0.0421153   -0.238784    0.491636 
H  1.53616   -1.92216    0.273156  0.0439939   -0.380955   -0.570296 
H -1.32631   -2.39068    1.6313    0.244641    -0.0355418   0.161938 
H -1.88067   -3.76847    3.60344   0.0274935   -0.00210844  0.0761419
H  2.02642   -3.08499    5.20382   0.161276    -0.0786716   0.176312 
H  2.65521   -1.84997    3.18441   0.234917     0.242939   -0.095597 
H  3.11614    1.00658    0.212178 -0.000967187  0.0807033  -0.182139 
H  3.79695    2.26266   -1.79275   0.00246478  -0.121211    0.280835 
36
Energy=-233.192011637 Properties=species:S:1:pos:R:3:forces:R:3
C  1.67515    2.75421   5.22484    0.425649   -0.435646   0.325242 
N  2.49988    2.02794   4.28883   -0.363065    0.261382  -0.75016  
C  3.88651    1.78019   4.59275   -0.340588   -0.0927415  0.337934 
C  1.95456    1.58585   3.10301    1.06361     0.203966   0.287481 
C  0.586369   1.6005    2.88904   -0.834967   -0.0139413  0.185449 
C  0.0225472  1.11094   1.7367    -0.422251   -0.346592  -0.733946 
C  0.811001   0.632332  0.696109   2.52536    -1.79051   -0.657816 
C  0.540514  -0.119678 -0.542069  -2.00014     1.2847     0.116516 
C  1.19346   -0.972794 -1.36728   -0.528985    0.767419   0.674293 
C  0.707483  -1.45988  -2.64212   -0.688026    0.268387  -0.23666  
C -0.29867   -0.765626 -3.36708    0.484401   -0.236515   0.360836 
C -0.695703  -1.19955  -4.61324    0.121972   -0.145727   0.0522021
C -0.160168  -2.37892  -5.1336     0.219379    0.118634   0.403563 
N -0.584527  -2.84682  -6.41733    0.262508   -0.39053   -0.215401 
O -0.881681  -4.01733  -6.52391   -0.0123292  -0.329795   0.280835 
O -0.57502   -2.07842  -7.35039   -0.140302    0.636731  -0.0530352
C  0.811859  -3.09698  -4.42037   -0.73068     0.236049  -0.374215 
C  1.23722   -2.64031  -3.19929   -0.107918    0.72251    0.0196535
C  2.20341    0.658681  0.886637   0.704671    0.465956   0.964878 
C  2.77518    1.11707   2.05562   -0.413988   -0.0545579 -0.329508 
H  2.26711    3.5551    5.65702    0.0550976   0.17041    0.133279 
H  1.31555    2.10794   6.04915    0.0705081   0.163333  -0.263159 
H  0.827068   3.17838   4.70366   -0.00152047  0.208391   0.122465 
H  4.49209    1.70205   3.70443    0.171848    0.376278  -0.132021 
H  4.3068     2.52227   5.26453   -0.127715    0.244955  -0.0403662
H  3.95412    0.820769  5.07735    0.192467   -0.618841   0.482526 
H -0.0855964  1.93579   3.67664    0.0911328  -0.207661  -0.339515 
H -1.05233    1.04966   1.66542   -0.125396    0.0724002 -0.0672655
H -0.442014   0.253372 -0.800084  -0.530565   -0.594435  -0.845136 
H  2.15056   -1.34394  -1.08683    0.542984   -0.328899   0.237018 
H -0.735039   0.135705 -2.94234    0.172036   -0.255458  -0.157624 
H -1.43038   -0.645847 -5.17855    0.00473097 -0.0515607 -0.0344923
H  1.19853   -4.00306  -4.84436    0.107631   -0.19262   -0.0932688
H  2.02401   -3.16343  -2.69674    0.171579   -0.157186   0.27437  
H  2.8335     0.300682  0.0791293 -0.00038194  0.155934   0.298387 
H  3.84507    1.12093   2.16836   -0.0187431  -0.114223  -0.233337 
36
Energy=-233.446325869 Properties=species:S:1:pos:R:3:forces:R:3
C  4.44969   4.60608  -1.26755    0.529432  -0.235343   -0.0400569 
N  4.71123   3.4207   -0.486265  -0.126667  -0.824884   -0.303207  
C  5.93263   3.31653   0.271013  -0.174804   0.536631   -0.109022  
C  3.79935   2.3876   -0.472526   0.964804  -0.0407264   0.139961  
C  2.52373   2.54516  -0.98818   -0.679542   0.535659   -0.194918  
C  1.58466   1.545    -0.930951  -0.28755   -0.0857691   0.28776   
C  1.89441   0.295529 -0.405188   0.408666   0.656991    0.597562  
C  0.942919 -0.768771 -0.220499  -0.854316  -0.546013   -0.124702  
C -0.305899 -0.716014  0.301792   0.714664  -0.272758   -0.579308  
C -1.22962  -1.82342   0.438459   0.214892  -0.821868   -0.241066  
C -0.826407 -3.15192   0.134495  -0.156335   0.686284    0.245422  
C -1.6839   -4.21189   0.334458  -0.335482   0.0470886  -0.00646263
C -2.9893   -3.96863   0.764885   0.266898   0.91256    -0.0757812 
N -3.90936  -5.04624   0.962131  -0.151196  -0.912398    0.206834  
O -3.84199  -5.64593   2.0136     0.171723   0.14578     0.235455  
O -4.67706  -5.34485   0.077494  -0.0427254  0.382027   -0.32122   
C -3.41785  -2.66122   1.04088    0.159965  -0.898617   -0.288251  
C -2.54965  -1.61163   0.882473   0.804631  -0.179352   -0.0218616 
C  3.20215   0.112601  0.076662   0.110158  -0.0480894  -0.253223  
C  4.14035   1.12394   0.0538637 -0.654224  -0.106951   -0.20819   
H  3.68985   4.36212  -2.00357    0.187549   0.207843   -0.156889  
H  5.35013   4.96041  -1.80616   -0.256908  -0.253973    0.384534  
H  4.08244   5.39375  -0.622945  -0.0835285  0.455901    0.121175  
H  6.03641   2.35709   0.751288   0.126676  -0.0457191  -0.116749  
H  6.81087   3.52708  -0.331459   0.124132  -0.0505341  -0.265109  
H  5.89851   4.03979   1.06827    0.109468   0.599785    0.488     
H  2.21135   3.5084   -1.38673   -0.0572488 -0.352773    0.134386  
H  0.576176  1.75547  -1.25169   -0.034807  -0.0903476  -0.157383  
H  1.34236  -1.69961  -0.6014    -0.127349  -0.288219    0.232818  
H -0.688255  0.212744  0.653415  -0.104273   0.650714    0.165919  
H  0.182299 -3.33195  -0.230631  -0.356183  -0.00682924  0.168671  
H -1.3597   -5.22365   0.141731  -0.0389945 -0.00443783 -0.0132065 
H -4.42905  -2.50692   1.36329   -0.20733    0.0867582   0.104144  
H -2.87086  -0.628528  1.15742   -0.0496686  0.354811   -0.0430163 
H  3.46399  -0.860662  0.478462   0.0477104  0.144076    0.00393707
H  5.13184   0.949639  0.43329   -0.162237  -0.337309    0.00304425
36
Energy=-232.929756105 Properties=species:S:1:pos:R:3:forces:R:3
C  5.68046   3.34409   -1.93784   -0.294121  -0.0445636 -0.00307028
N  4.63337   3.39057   -0.945207  -0.681217  -1.04026    0.262184  
C  4.52447   4.51648   -0.0527987  0.45573    0.0449268 -0.509634  
C  3.74232   2.34461   -0.840279   0.347677   0.670332   0.687849  
C  3.65823   1.36836   -1.81895   -0.0295807 -0.374188  -0.743932  
C  2.73735   0.351617  -1.75843   -0.760649  -0.684481  -0.0770484 
C  1.88215   0.218372  -0.670103  -1.74771    1.37586    2.57028   
C  0.709148 -0.608957  -0.320712   1.11943   -1.39374   -1.96394   
C -0.126534 -0.760473   0.734653   0.872846  -0.211303  -0.625258  
C -1.00605  -1.896      0.955243  -0.573112   0.0563265 -0.120837  
C -1.47488  -2.22338    2.25636    0.304679   0.538993  -0.746106  
C -2.44591  -3.18475    2.4344     0.0972891 -0.40486   -0.24628   
C -2.91592  -3.89991    1.33162    0.651967   0.453183  -0.339048  
N -3.90591  -4.92066    1.48904   -0.764568  -0.21813    0.379345  
O -5.04748  -4.63185    1.20067   -0.0632133  0.228931  -0.294243  
O -3.58836  -5.99719    1.93777    0.483553  -0.050682   0.0606223 
C -2.44347  -3.61417    0.041539  -0.265619  -0.295494   0.787313  
C -1.50847  -2.62739   -0.138879   0.0236331  0.231599   0.589105  
C  1.99431   1.17831    0.350558   1.04272    1.10138    0.134301  
C  2.89358   2.22229    0.279933  -0.179929  -0.420204  -0.107874  
H  5.41869   4.02548   -2.74146    0.142568   0.213898  -0.377425  
H  5.79242   2.32998   -2.36853    0.112342   0.707963   0.495848  
H  6.61929   3.65433   -1.49835    0.273682   0.0700568  0.119968  
H  3.55432   4.5823     0.412412  -0.161588  -0.13507    0.0499341 
H  5.30058   4.51014    0.706296   0.177067  -0.0850889  0.282999  
H  4.63384   5.41995   -0.628708   0.211371   0.536503  -0.356925  
H  4.28032   1.43335   -2.70947   -0.355089  -0.163562   0.213265  
H  2.64427  -0.320375  -2.59745    0.0578789 -0.173221  -0.050324  
H  0.694145 -1.31405   -1.14152   -0.766333  -0.817071   0.0800286 
H -0.110421 -0.0457572  1.52291    0.0144996  0.248719   0.607336  
H -1.08179  -1.68416    3.1154    -0.139465  -0.0827288 -0.237579  
H -2.82926  -3.40122    3.42035    0.0183686 -0.0393617 -0.0146823 
H -2.81937  -4.18628   -0.784092  -0.100487  -0.0691329 -0.222068  
H -1.20516  -2.37787   -1.13437    0.160521   0.0666834 -0.21268   
H  1.34306   1.08133    1.21294    0.388492   0.287915  -0.194111  
H  2.95109   2.94068    1.07868   -0.0736314 -0.130134   0.122681  
36
Energy=-232.815477072 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75824   1.61635    1.18589  -0.251934   0.221013   -0.13123   
N  5.48827   1.49937    1.86216  -0.430594   0.00502631 -0.872963  
C  5.36226   1.94051    3.22849   0.0173174 -0.566033   -0.123578  
C  4.40059   0.985817   1.18969   0.146791   0.0324859   0.974735  
C  4.41736   0.815568  -0.184594  0.131093   0.0675746  -0.725685  
C  3.32288   0.359238  -0.876931 -0.750317  -0.27766    -0.439469  
C  2.15831  -0.0165552 -0.216545 -1.55649    1.28958     2.19629   
C  0.795411 -0.32442   -0.676059  0.0816112 -0.968856   -1.65644   
C -0.47814  -0.0939078 -0.275996  2.19323   -0.163843    0.286089  
C -1.71113  -0.650474  -0.801738 -0.89752   -0.27822    -1.44062   
C -2.45879   0.128327  -1.72606   0.593948  -0.445505    0.613374  
C -3.56478  -0.397305  -2.35798  -0.293662  -0.332165    0.113642  
C -4.00097  -1.68112   -2.02621   0.728876   0.0165433   0.625106  
N -5.15574  -2.24826   -2.65186  -0.564196   0.0293096  -0.706255  
O -5.06679  -2.53219   -3.82711   0.292718   0.0430469  -0.154462  
O -6.17271  -2.38443   -2.01284   0.109271  -0.0273528   0.526858  
C -3.29535  -2.45566   -1.09276  -0.770413   0.562846   -0.518675  
C -2.16998  -1.94696   -0.496714  0.585209   0.841598   -0.317152  
C  2.15036   0.108143   1.18353   0.713354   0.308182    0.542084  
C  3.23423   0.598482   1.88235   0.0016549 -0.151913   -0.301598  
H  7.03236   2.66628    1.15242   0.296049   0.279042   -0.0867489 
H  6.70443   1.24082    0.145445  0.240486   0.169404    0.937094  
H  7.5161    1.06666    1.72838   0.294343  -0.189011    0.136732  
H  6.14798   2.60493    3.54966   0.26875    0.390572   -0.353705  
H  4.39346   2.39302    3.41629  -0.0261865  0.240772   -0.138678  
H  5.44501   1.06721    3.8533   -0.0429937 -0.527776    0.697777  
H  5.2889    1.11874   -0.76145  -0.496723  -0.140237   -0.0310563 
H  3.35475   0.345161  -1.95535   0.0061479 -0.0940117  -0.119835  
H  0.99856  -0.947263  -1.53739  -0.989719  -0.331136   -0.637599  
H -0.658386  0.537186   0.561654  0.0716696  0.589506    0.638172  
H -2.13193   1.13976   -1.95711  -0.02876   -0.301976    0.052108  
H -4.10557   0.183121  -3.09048  -0.0277826 -0.0267555   0.00608354
H -3.66025  -3.4356    -0.854353 -0.0237533 -0.23377     0.0661841 
H -1.6071   -2.5724     0.164542  0.2151    -0.0714484   0.278789  
H  1.25379  -0.192949   1.71527   0.23073    0.101678    0.0208553 
H  3.1928    0.682591   2.95408  -0.0673054 -0.0605094   0.0437744 
36
Energy=-233.254048255 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7974     0.38165    1.12233   -0.125738    0.0205669  -0.283345 
N  6.09016   -0.36688    0.110658  -0.58402    -0.101491   -0.168493 
C  6.81884   -1.14683   -0.857329   0.307487    0.703157    0.0135687
C  4.71267   -0.350113   0.0755247  0.533868   -0.152356   -0.669425 
C  3.97084    0.157614   1.12902   -0.0818575   0.0826351   0.791114 
C  2.59802    0.12982    1.13521   -0.736736    0.0276285  -0.0748054
C  1.88262   -0.355779   0.0461973  0.804591    0.107082   -1.34297  
C  0.459725  -0.366768  -0.225521  -1.54391     0.819638    1.54212  
C -0.378857   0.681195  -0.0420228  1.08467    -1.15565     0.337213 
C -1.82936    0.685828   0.010825  -1.37221    -0.331663   -1.04752  
C -2.54213    1.10649   -1.14455    0.408968   -0.240401    0.610573 
C -3.91524    1.00553   -1.20115   -0.0788918   0.0623047   0.196691 
C -4.61872    0.559542  -0.081007   0.455677   -0.00587721  0.0904057
N -6.0465     0.476686  -0.121434  -0.119084   -0.398887    0.281603 
O -6.64359    0.535761   0.93201    0.0441467   0.121821    0.384219 
O -6.5939     0.293805  -1.18352    0.115919    0.160634   -0.569907 
C -3.93646    0.168718   1.08129   -0.525922    0.460045   -0.597573 
C -2.56705    0.229186   1.12068    0.566815    0.0399484  -0.764471 
C  2.62845   -0.828854  -1.0473     0.510622   -0.122034    0.093325 
C  4.00813   -0.835827  -1.04604   -0.3999      0.0609551   0.411326 
H  6.22715    0.321662   2.0442     0.358963    0.02008     0.213683 
H  6.9022     1.45017    0.850772  -0.00720124 -0.345021   -0.0018831
H  7.77799   -0.0475237  1.28058    0.183477   -0.0509451   0.0060002
H  7.10596   -2.1219    -0.498528  -0.168889   -0.593233    0.317487 
H  6.26297   -1.24143   -1.78505    0.238759   -0.0537802   0.0773974
H  7.74      -0.63335   -1.07573    0.476104    0.33754    -0.240365 
H  4.47213    0.525051   2.02231   -0.359475   -0.0329252  -0.260462 
H  2.07258    0.441639   2.02453   -0.103048    0.184989   -0.0128867
H  0.0701333 -1.35518   -0.431347  -0.241496    0.0631487  -0.183288 
H  0.0238789  1.64923    0.140022   0.546417    0.591508    0.176886 
H -1.99029    1.48279   -2.00309   -0.103932   -0.152031    0.24219  
H -4.44956    1.28723   -2.09616   -0.0756617  -0.0101792   0.0475502
H -4.50628   -0.162724   1.92729   -0.127523   -0.1056      0.169348 
H -2.05806   -0.131839   1.99008    0.272932   -0.00995603  0.237533 
H  2.08536   -1.19933   -1.91046    0.171027    0.048509    0.0547206
H  4.54722   -1.20747   -1.89965   -0.324945   -0.0501605  -0.0775662
36
Energy=-233.209899112 Properties=species:S:1:pos:R:3:forces:R:3
C -3.24689    0.234879  -3.8624    -0.191899  -0.327016    0.348823 
N -2.89096    0.779565  -2.57383    0.282196  -0.463432    0.128205 
C -3.8342     1.62157   -1.88185    0.38652   -0.297155    0.166597 
C -1.65815    0.490245  -2.03024   -0.693947   0.8359      0.172211 
C -0.852671  -0.5045    -2.55903    0.244754  -0.643382   -0.470282 
C  0.352482  -0.84435   -1.9955     0.748349  -0.307335    0.376341 
C  0.853029  -0.155863  -0.895957  -0.887625   1.11859     2.83503  
C  1.96656   -0.383329   0.0417812  1.17515   -0.827761   -1.86644  
C  2.27993   -0.0885971  1.32632   -0.219782   0.331357   -1.10028  
C  3.57578   -0.21124    1.97209    0.18069   -0.784658    0.176989 
C  3.63122   -0.527519   3.35657   -0.118813   0.190202   -0.653735 
C  4.8324    -0.820412   3.96503    0.0696368  0.383936   -0.0519159
C  6.01592   -0.727291   3.23079   -0.201737   0.201549   -0.272685 
N  7.27679   -0.997524   3.85062   -0.0193436 -0.467492   -0.0795576
O  8.12082   -1.54384    3.1732     0.251734   0.0237589  -0.473097 
O  7.43696   -0.728183   5.01806   -0.323701   0.269914    0.444943 
C  5.98662   -0.386012   1.86997    0.0237002 -0.143467    0.726785 
C  4.7863    -0.136842   1.25545   -0.475358  -0.332708    0.315098 
C  0.0628905  0.887255  -0.382734  -1.06927    0.432769   -0.372874 
C -1.16472    1.21133   -0.922645   0.407763  -0.156415   -0.0783655
H -4.32867    0.243366  -3.95348   -0.117618  -0.00140321 -0.0825158
H -2.89962   -0.810568  -3.97596   -0.354465   0.575792    0.032188 
H -2.8178     0.844086  -4.64697    0.1313     0.0942261  -0.415254 
H -3.7807     2.65284   -2.19101   -0.0792129  0.506583   -0.461441 
H -4.8564     1.26381   -1.95756   -0.0528734 -0.148609   -0.259644 
H -3.55856    1.61436   -0.84076   -0.207965  -0.108901    0.497736 
H -1.20137   -1.0989    -3.40127    0.32571    0.179152    0.265733 
H  0.88997   -1.69552   -2.38385    0.123247  -0.0397064  -0.0860562
H  2.69247   -0.853129  -0.608949   0.994662  -0.418137    0.555552 
H  1.5462     0.35552    1.95626   -0.63997    0.101117    0.417753 
H  2.7084    -0.567821   3.93101    0.21443   -0.0609079  -0.188147 
H  4.86539   -1.10081    5.00723    0.0787914  0.016903   -0.0105079
H  6.91382   -0.316072   1.33547    0.202863  -0.0192428  -0.1221   
H  4.7746     0.0596307  0.203532  -0.105535   0.201319   -0.265441 
H  0.44493    1.443      0.467231  -0.236102  -0.0136559  -0.220661 
H -1.74432    2.01467   -0.502994   0.153715   0.0983152   0.0710204
36
Energy=-233.256320503 Properties=species:S:1:pos:R:3:forces:R:3
C  3.05498    5.27532   1.60219    0.371473  -0.354906    0.389084  
N  3.63486    4.21033   0.819042  -0.322334  -0.71385    -0.0903826 
C  5.01845    4.25707   0.419453  -0.339069   0.684321   -0.0704772 
C  2.85821    3.13041   0.459066   0.675492   0.188849   -0.436528  
C  1.61711    2.91171   1.03332   -0.500864   0.256081    0.569793  
C  0.855632   1.81051   0.728416  -0.0539445 -0.553766    0.00870392
C  1.27135    0.889541 -0.22686    1.29405    0.39584     0.874408  
C  0.627345  -0.372991 -0.509412  -1.18125   -1.1968      0.129363  
C  0.446765  -1.47888   0.251847   0.590972   1.82835    -1.24668   
C -0.205519  -2.6907   -0.209901  -0.520155  -1.21131    -0.303812  
C  0.505856  -3.8927   -0.472656  -0.248707   0.952821    0.442563  
C -0.165988  -5.05957  -0.765674  -0.278976   0.0705113  -0.346465  
C -1.55676   -5.04126  -0.883672   0.119918   0.600712    0.0249738 
N -2.2736    -6.23394  -1.21628   -0.117777  -0.43902     0.367464  
O -3.27829   -6.47055  -0.580385  -0.356385   0.278905    0.120104  
O -1.83605   -6.97653  -2.06377    0.456396   0.0876832  -0.292324  
C -2.27658   -3.85781  -0.659042   0.334432  -0.824963   -0.184444  
C -1.60941   -2.70718  -0.325238   0.784811  -0.145049    0.127251  
C  2.50849    1.13039  -0.849189  -0.172909   0.116202   -0.0971062 
C  3.29465    2.21618  -0.522728  -0.540295  -0.120642    0.21165   
H  3.85675    5.81848   2.09285    0.0375398  0.117677    0.0920113 
H  2.37387    4.88578   2.38372    0.508543   0.307202   -0.351818  
H  2.51112    5.94997   0.954215  -0.300729   0.309028   -0.122219  
H  5.68629    3.79173   1.12614    0.185529  -0.543827    0.393471  
H  5.15856    3.82245  -0.565479   0.0981728  0.118262    0.0619129 
H  5.31947    5.28994   0.369987   0.131214   0.553615   -0.161973  
H  1.24905    3.58071   1.80871   -0.0510486 -0.26828    -0.339813  
H -0.0539499  1.6342    1.28139   -0.139564   0.00627536 -0.0783375 
H  0.218523  -0.319619 -1.50997   -0.118725  -0.63904    -0.279222  
H  0.839766  -1.50469   1.24044    0.331558  -0.0246594   0.568356  
H  1.59181   -3.8934   -0.409986  -0.289429   0.0321109   0.0568292 
H  0.376218  -5.97987  -0.923689  -0.0560778 -0.0100436  -0.0514143 
H -3.34376   -3.8751   -0.764344  -0.245297  -0.0126816   0.0276208 
H -2.17593   -1.82896  -0.0949114 -0.047054   0.355916   -0.0310674 
H  2.84156    0.428141 -1.60626    0.051806   0.0905374   0.100957  
H  4.23758    2.36869  -1.01772   -0.091325  -0.292064   -0.0824307 
36
Energy=-233.109198856 Properties=species:S:1:pos:R:3:forces:R:3
C  6.02539   -1.48454   -2.99783  -0.193249    0.405503   -0.258956  
N  5.64481   -0.565432  -1.95178  -0.74226    -0.0338732  -0.504042  
C  6.59807    0.402803  -1.47081  -0.23378    -0.398072    0.395551  
C  4.36679   -0.609229  -1.43821   0.835391    0.358357    0.430856  
C  3.36302   -1.33005   -2.06335  -0.404663   -0.395134   -0.481873  
C  2.07146   -1.33805   -1.59723  -0.767341   -0.00445102  0.29742   
C  1.72308   -0.668189  -0.429555  0.615256    2.59503     0.679093  
C  0.418955  -0.332445   0.153263 -1.0761     -1.48783    -0.409903  
C -0.218191   0.773089   0.60819   0.890866   -0.725369   -0.429063  
C -1.52479    0.851205   1.22932  -0.74302    -0.930444   -0.11171   
C -2.50194   -0.138152   0.935664  0.556739    0.349989    0.30601   
C -3.72494   -0.131086   1.57052  -0.173763    0.347477   -0.0532092 
C -4.03602    0.905333   2.45232   0.609307    0.265817   -0.256021  
N -5.30893    0.951744   3.1038   -0.372919   -0.391729    0.418658  
O -5.31184    0.89205    4.31466   0.286099    0.226843    0.272706  
O -6.3185     0.997321   2.44062   0.0154505   0.00296586 -0.527848  
C -3.09713    1.90983    2.73273  -0.619633   -0.633547   -0.115468  
C -1.86449    1.87737    2.13268   0.264878   -0.624115   -0.462276  
C  2.74719    0.0265113  0.237079  0.73685     0.115241   -0.230451  
C  4.03953    0.0673328 -0.244328 -0.225133   -0.242893   -0.0786334 
H  6.67505   -0.963184  -3.69407   0.150213   -0.0149395  -0.196371  
H  5.14493   -1.85419   -3.55872   0.822764    0.238098    0.28506   
H  6.55911   -2.32374   -2.57158   0.186734   -0.403799    0.0418797 
H  7.52152    0.422407  -2.02651   0.00830021 -0.105675   -0.536191  
H  6.17209    1.40025   -1.42329  -0.108387    0.179553   -0.195043  
H  6.86619    0.11068   -0.469482  0.328604    0.0317848   0.765957  
H  3.56581   -1.85135   -2.99684  -0.362554    0.0967088   0.384186  
H  1.30805   -1.82951   -2.18023  -0.0857929  -0.10936     0.00218017
H -0.0529349 -1.30449    0.212802 -1.0429     -0.013037    0.322176  
H  0.254323   1.72278    0.523089  0.58364     0.563294   -0.00813498
H -2.26514   -0.925753   0.223746 -0.05605     0.245564    0.233121  
H -4.44874   -0.908254   1.37549  -0.0491459   0.0538     -0.00191368
H -3.36929    2.69614    3.40942  -0.00332336  0.158653    0.183482  
H -1.13718    2.6138     2.40464   0.253997    0.267051   -0.0733909 
H  2.4948     0.543905   1.15678   0.142705   -0.0263063  -0.159973  
H  4.79833    0.610871   0.29063  -0.0277748   0.038848    0.0721351 
36
Energy=-234.161881387 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69882    0.857609  1.31308   0.119699   0.0553772   0.33542   
N  5.86917   -0.305054  1.49972  -0.0904471 -0.459777   -0.113957  
C  6.50057   -1.52575   1.95782  -0.183032   0.172729   -0.205656  
C  4.58603   -0.339672  1.02726  -0.08036    0.016699   -0.11015   
C  3.88276    0.850013  0.755527  0.128697   0.249076    0.0906965 
C  2.57447    0.848005  0.344115 -0.120927  -0.368242    0.053367  
C  1.87635   -0.357619  0.151101  0.168913   0.255047    0.150827  
C  0.496716  -0.426699 -0.24314  -0.04053   -0.409139    0.0720173 
C -0.323514   0.611906 -0.477522 -0.315502   0.132754   -0.184282  
C -1.70745    0.54102  -0.892872  0.253369  -0.0309568   0.129405  
C -2.36555   -0.651159 -1.21509  -0.484328  -0.139212    0.042686  
C -3.70091   -0.649298 -1.5775    0.287543   0.00499968  0.0573938 
C -4.4078     0.543716 -1.65286   0.327068   0.475053   -0.115195  
N -5.77318    0.567223 -2.05843  -0.08184   -0.358391    0.0859145 
O -6.32588   -0.49113  -2.29395   0.135883  -0.250257   -0.0140906 
O -6.33327    1.63754  -2.13776  -0.0583296  0.540861   -0.00897039
C -3.74773    1.74982  -1.38391  -0.138349  -0.177835    0.129891  
C -2.43563    1.73846  -0.987253 -0.0658548 -0.225793   -0.16069   
C  2.58757   -1.53847   0.396526 -0.312931  -0.224458   -0.203337  
C  3.895     -1.54954   0.811735 -0.0196238  0.33278     0.0478673 
H  7.75212    0.596392  1.40216  -0.0386672 -0.131993    0.121373  
H  6.47221    1.62475   2.06452   0.0388212 -0.01984    -0.0578906 
H  6.57428    1.28391   0.327026 -0.193427   0.143471   -0.316606  
H  5.78078   -2.125     2.5143    0.0337516  0.0201065   0.0249065 
H  6.90278   -2.13278   1.13504  -0.0301592  0.0767163   0.0249244 
H  7.3075    -1.25924   2.62413   0.251705   0.0154789   0.177746  
H  4.35832    1.81218   0.908671  0.0158072 -0.191287   -0.00668701
H  2.06254    1.78452   0.205874  0.0472692  0.0929634  -0.0767613 
H  0.103055  -1.44287  -0.31212   0.0925687  0.267829   -0.0637641 
H  0.0426447  1.62317  -0.368024  0.0711392 -0.00905951  0.0124625 
H -1.86257   -1.6041   -1.15358   0.0872745  0.0915564  -0.0382258 
H -4.21536   -1.55986  -1.81785  -0.0724766 -0.232757   -0.0219246 
H -4.27442    2.68316  -1.45598  -0.211673   0.0864556  -0.057205  
H -1.95352    2.66974  -0.764365  0.165207   0.208881    0.0714003 
H  2.06748   -2.47889   0.222936  0.196257   0.108959    0.0964022 
H  4.37354   -2.49798   0.959644  0.117486  -0.118796    0.0306926 
36
Energy=-233.194529867 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00877  -0.424976  -0.951417    -0.133076   -0.21813      0.0487553  
N  6.08462   0.382634  -0.197168     0.150087    0.178581    -0.000806403
C  6.64092   1.40515    0.665448     0.165837   -0.343455    -0.161302   
C  4.75798   0.0618505 -0.107832    -0.293453   -0.142396     0.0152257  
C  4.14812  -0.7684    -1.06832      0.164503    0.0405728    0.0776763  
C  2.80695  -1.05378   -1.04189     -0.892969    0.124059     0.54256    
C  1.97603  -0.54221   -0.028961     0.542679    2.06282     -0.0686878  
C  0.51556  -0.509748   0.0134845   -0.589997   -1.85233     -0.291694   
C -0.451427  0.42361   -0.000319543  1.12482    -0.0684665   -0.245364   
C -1.88115   0.199459   0.00666086  -0.25765    -0.276        0.32711    
C -2.48968  -0.987984  -0.415096    -0.084903   -0.030403     0.238584   
C -3.85942  -1.15741   -0.317034    -0.093439    0.191        0.140329   
C -4.66065  -0.137841   0.180139     0.88181     0.507233    -0.0990359  
N -6.07525  -0.288721   0.254216    -1.01403    -0.244824     0.387936   
O -6.53912  -1.01037    1.11741      0.445615   -0.0543787   -0.116522   
O -6.7603    0.323891  -0.533811     0.201225    0.261585    -0.225167   
C -4.07075   1.07568    0.557084    -0.416324   -0.407785    -0.0571996  
C -2.70939   1.22361    0.494672     0.194803   -0.289639    -0.34294    
C  2.59155   0.260729   0.938979    -0.130725    0.0280479    0.134411   
C  3.93103   0.556321   0.921441     0.171345   -0.309645    -0.336045   
H  6.47327  -1.21639   -1.47344      0.202355   -0.0164965    0.205973   
H  7.75485  -0.892002  -0.295847    -0.0461957   0.0940924    0.00182539 
H  7.51973   0.148782  -1.71251      0.25142     0.367143    -0.158137   
H  7.70508   1.22022    0.807667     0.0101729   0.030284    -0.0649337  
H  6.50917   2.42621    0.281606    -0.0696369  -0.245225    -0.105842   
H  6.15136   1.32507    1.62464      0.161106    0.204258     0.397414   
H  4.7305   -1.1736    -1.88808     -0.242311    0.0904829    0.100043   
H  2.37688  -1.64535   -1.83141     -0.083445   -0.10534     -0.101979   
H  0.240171 -1.56096    0.120438    -0.806923    0.000793147 -0.224313   
H -0.188985  1.47064   -0.059975     0.231351    0.0930663    0.0552367  
H -1.90646  -1.8145    -0.791398     0.113913    0.131302    -0.048294   
H -4.33311  -2.06796   -0.630199     0.00598626 -0.259688    -0.0790788  
H -4.67782   1.88143    0.925796    -0.19022     0.0935947    0.0533717  
H -2.27403   2.15179    0.808262     0.155461    0.202701     0.0902568  
H  1.9649    0.639157   1.74466      0.205028    0.0377642   -0.171297   
H  4.32804   1.16398    1.71109     -0.0342193   0.124821     0.0819307  
36
Energy=-232.975343098 Properties=species:S:1:pos:R:3:forces:R:3
C -2.12242     -4.75094  -0.672036  -0.348085    0.14184     0.16118  
N -1.69802     -3.63087  -1.47221   -0.39598    -0.474702   -0.276776 
C -2.13039     -3.5925   -2.85441    0.33245    -0.137733    0.126086 
C -0.732693    -2.77062  -1.02614    0.304603    0.202447    0.0913654
C -0.442566    -2.65813   0.347519  -0.224914   -0.370226   -0.149955 
C  0.472725    -1.7579    0.829926   0.634799    0.80437    -0.335824 
C  1.18712     -0.913317 -0.0386815 -1.9615      0.365639   -0.932201 
C  1.97811      0.250899  0.337911   1.6826      0.55522     1.04157  
C  1.78096      1.57899   0.398836  -1.64325    -1.14202     0.211526 
C  2.58991      2.67336   0.921482   1.74244    -0.265488   -0.13575  
C  2.50766      3.30586   2.16703   -0.130519   -0.364052   -0.262779 
C  3.46376      4.22528   2.56081    0.230897    0.0628305  -0.236957 
C  4.51233      4.55689   1.71274   -0.476582   -0.50189    -0.719734 
N  5.49143      5.52026   2.09048    0.450963    0.834698    0.141461 
O  5.61132      6.51664   1.40208   -0.173426   -0.344184   -0.225298 
O  6.14921      5.32239   3.08734   -0.126145   -0.321098    0.260979 
C  4.57801      3.97055   0.442079   0.174665    0.438501    0.407313 
C  3.65038      3.03129   0.0727779 -0.174105    0.208285    0.365746 
C  0.915037    -1.04732  -1.40561    0.334042    0.199984    0.0883709
C -0.000536362 -1.94123  -1.90011   -0.197019   -0.381456    0.324237 
H -2.78687     -5.39958  -1.24069   -0.0649264   0.176991   -0.0434105
H -2.66007     -4.41034   0.222087   0.00861035 -0.102752   -0.075012 
H -1.28657     -5.36549  -0.366701   0.420343   -0.139119    0.237206 
H -1.25645     -3.64082  -3.50307   -0.0100804  -0.159123   -0.304219 
H -2.81212     -4.41207  -3.12047    0.287422    0.262796    0.339611 
H -2.6297      -2.65073  -3.02728   -0.275206    0.357468   -0.231035 
H -0.977504    -3.26449   1.0697     0.10208     0.0459667  -0.173689 
H  0.61674     -1.66877   1.89274    0.0631569   0.0145493   0.150846 
H  2.95433     -0.15602   0.609468   0.329312    0.594203    0.455318 
H  0.833656     1.99794   0.0893107 -0.568941   -0.330771   -0.114818 
H  1.72125      3.06729   2.86669   -0.0972516  -0.102682   -0.112871 
H  3.41289      4.70849   3.51761   -0.0942513   0.00675248  0.250607 
H  5.3716       4.22996  -0.233671   0.193294    0.132957   -0.0465391
H  3.72965      2.57723  -0.89518   -0.00912917 -0.183766   -0.180397 
H  1.4823      -0.419692 -2.09068   -0.231462   -0.0977579   0.0530666
H -0.136533    -1.99449  -2.96269   -0.0889001   0.0133229  -0.149222 
36
Energy=-233.271525958 Properties=species:S:1:pos:R:3:forces:R:3
C  6.42908   0.0301722 -2.6145    -0.102974   -0.279042    0.293754  
N  5.06483  -0.116216  -3.05326   -0.616462    0.258794   -0.22772   
C  4.77941   0.0607117 -4.46254    0.201567   -0.0202049   0.169006  
C  4.0314   -0.170994  -2.15892   -0.26335     0.0159277   0.312746  
C  4.25358  -0.541625  -0.818383   0.230752   -0.0680787  -0.304762  
C  3.22888  -0.669057   0.0841889 -1.3309     -0.1014      0.202886  
C  1.89759  -0.409731  -0.288039   0.186933    0.86649    -1.36407   
C  0.624309 -0.468577   0.420657   0.4281     -0.837569    2.023     
C -0.103414  0.520118   0.967754   0.542824   -0.262743   -0.338493  
C -1.22491   0.366548   1.86908   -0.435047   -0.106851   -0.238912  
C -1.62442  -0.854122   2.42456   -0.0742928   0.0622769   0.21098   
C -2.70909  -0.923229   3.28086    0.0222468   0.212264    0.109899  
C -3.439     0.218361   3.58527    0.487159    0.474353   -0.69157   
N -4.57431   0.162357   4.44394   -0.921371   -0.141512    0.290733  
O -5.66369   0.431354   3.97282    0.317985    0.193303   -0.222893  
O -4.4164   -0.168096   5.59782    0.389646   -0.159125    0.105992  
C -3.08222   1.43781    2.99505   -0.214439   -0.331497    0.356086  
C -1.98322   1.50764    2.17872    0.136269   -0.378796   -0.0514495 
C  1.68442  -0.0155307 -1.61455   -0.00692721  0.270257   -0.00724774
C  2.70032   0.112042  -2.52755    0.394029   -0.200456    0.294423  
H  6.90229  -0.945936  -2.52023    0.139912   -0.268094    0.108756  
H  6.47269   0.526979  -1.63685   -0.0290779  -0.00584473 -0.274205  
H  7.02702   0.590347  -3.32034   -0.0779322   0.293804   -0.261196  
H  5.1739   -0.781251  -5.03029    0.0359895  -0.153381   -0.0845321 
H  3.7062    0.158095  -4.67699    0.687437   -0.148512    0.0881305 
H  5.28519   0.957135  -4.78925    0.107694    0.421003   -0.391425  
H  5.25477  -0.778367  -0.476416  -0.166861    0.0353249  -0.0949179 
H  3.44283  -1.01181    1.08168    0.0204005   0.0607378   0.20033   
H  0.396853 -1.50442    0.6807    -0.324847    0.125837    0.0650306 
H  0.141108  1.55117    0.753625   0.168065    0.0251637  -0.106574  
H -1.07754  -1.76433    2.23135    0.013553    0.0786392  -0.104656  
H -3.01691  -1.85373    3.71786    0.0371971  -0.255758    0.075068  
H -3.64749   2.32678    3.20465   -0.178457    0.102078    0.0881849 
H -1.71262   2.45398    1.75373    0.107192    0.213384   -0.120256  
H  0.66194   0.216192  -1.90757    0.257649   -0.042371   -0.0777151 
H  2.45453   0.437247  -3.51964   -0.169656    0.0515993  -0.0324179 
36
Energy=-233.417738453 Properties=species:S:1:pos:R:3:forces:R:3
C  7.09534  -0.136065  -0.307483  -0.146538    0.142621  -0.365155  
N  6.05595   0.540989   0.424845  -0.20005    -0.135209   0.401711  
C  6.45958   1.42619    1.49823   -0.0555782  -0.325132  -0.122366  
C  4.74424   0.175367   0.296006  -0.227685   -0.1891     0.0205639 
C  4.29659  -0.524405  -0.841403   0.133112    0.0223535  0.0598714 
C  2.97672  -0.846359  -1.02897   -0.943862   -0.0130709  0.40615   
C  2.00404  -0.507882  -0.0711229  0.179824    2.08067    0.388054  
C  0.546553 -0.514016  -0.198159  -0.0782563  -2.01242   -0.682753  
C -0.461849  0.367358  -0.0853814  0.841328    0.0054059  0.102923  
C -1.87131   0.0923528 -0.260351   0.00904654 -0.148468   0.0571768 
C -2.37827  -1.1365    -0.697526  -0.341734   -0.148821   0.134591  
C -3.7418   -1.34101   -0.813703   0.125973    0.148909  -0.10922   
C -4.63411  -0.317713  -0.521633   0.408913    0.594242  -0.029587  
N -6.03966  -0.498248  -0.667099  -0.335316   -0.404185  -0.202879  
O -6.43815  -1.23832   -1.54718    0.292676   -0.13445   -0.0698841 
O -6.78022   0.077977   0.0978187  0.0262821   0.426674   0.293492  
C -4.13864   0.933857  -0.133314  -0.228873   -0.363782   0.19207   
C -2.78884   1.11884    0.0179889  0.12157    -0.248611  -0.210349  
C  2.45759   0.163953   1.07054   -0.0386087   0.125294   0.17267   
C  3.77422   0.494689   1.26804    0.0963979  -0.341118  -0.333238  
H  7.62473   0.5644    -0.95145    0.050346    0.194417  -0.205514  
H  6.67281  -0.928278  -0.938667   0.301993    0.242547   0.371659  
H  7.83959  -0.568026   0.347531   0.119736   -0.209232   0.423525  
H  5.57429   1.8224     1.99436    0.383781    0.0746726 -0.0939936 
H  7.09101   0.92992    2.24808   -0.0745361  -0.0508246 -0.157689  
H  7.00715   2.2526     1.07006    0.333556    0.329814  -0.0918664 
H  4.9941   -0.792024  -1.62704   -0.245741    0.0892145  0.0819868 
H  2.67528  -1.32975   -1.94206   -0.0644451  -0.0902256 -0.127645  
H  0.31743  -1.5646    -0.388187  -0.741973    0.0633163 -0.343143  
H -0.250129  1.40156    0.147671   0.192532    0.0841671  0.00797993
H -1.7247   -1.96642   -0.918806   0.0734049   0.114354  -0.01215   
H -4.13919  -2.2829    -1.14      -0.026532   -0.242835  -0.0613008 
H -4.81407   1.74187    0.0779522 -0.229671    0.0617604  0.00901552
H -2.42967   2.07719    0.337296   0.139676    0.229603   0.0653045 
H  1.71916   0.405924   1.8329     0.234248    0.0597371 -0.136226  
H  4.04216   0.993088   2.1792    -0.0849969  -0.0322919  0.166213  
36
Energy=-233.37972051 Properties=species:S:1:pos:R:3:forces:R:3
C  3.76873   -5.09537   0.32913  -0.123277   -0.358377   -0.042074  
N  2.43655   -4.68396   0.691206 -0.572042    0.236978    0.45577   
C  1.45695   -5.71334   0.973374  0.256389    0.0132274  -0.0965689 
C  2.02832   -3.38597   0.551836  0.055963    0.266422   -0.0843276 
C  2.96506   -2.33655   0.481064  0.103709   -0.185359    0.0930883 
C  2.58467   -1.02096   0.407553 -0.720752    0.478226   -0.132163  
C  1.22591   -0.659145  0.376074  0.0325487  -0.969613   -0.357584  
C  0.663389   0.664056  0.263197  0.26789     1.61005     0.236821  
C  1.09414    1.63431  -0.561112  1.87302     0.148487   -0.370844  
C  0.814238   3.06597  -0.680972 -1.79063    -0.35094     0.836602  
C  1.64998    4.18592  -0.754794  0.0892852  -0.414244   -0.261437  
C  1.12135    5.46234  -0.831129 -0.123556   -0.215623   -0.0720788 
C -0.253563   5.65684  -0.810019 -0.230725   -0.579842    0.19214   
N -0.811676   6.96647  -0.862927 -0.325756    0.168366    0.228753  
O -1.97931    7.1074   -0.550161 -0.0748591  -0.238073   -0.036812  
O -0.09987    7.88832  -1.19323   0.454024    0.149621   -0.166326  
C -1.10087    4.54834  -0.683561 -0.00616809  0.327786   -0.201079  
C -0.573024   3.28374  -0.648006 -0.0281774   0.744903    0.144762  
C  0.298362  -1.70712   0.419519 -0.187031    0.210503    0.0977606 
C  0.666164  -3.02646   0.496727  0.432306    0.168155    0.0387907 
H  3.88381   -5.09557  -0.753625  0.00718686 -0.115152   -0.3243    
H  3.98717   -6.10633   0.696227 -0.197544    0.298903    0.0214454 
H  4.51468   -4.41314   0.713415  0.132796    0.00790292  0.324383  
H  1.78211   -6.31246   1.82319   0.0501007  -0.0292921   0.13429   
H  0.456635  -5.31234   1.18743   0.648633   -0.206395    0.017435  
H  1.39939   -6.35584   0.107347 -0.268746   -0.467769   -0.331538  
H  4.02721   -2.54923   0.525589 -0.219669    0.0654421  -0.0267987 
H  3.33757   -0.251967  0.414779  0.0747965   0.135857   -0.0890143 
H -0.0878684  0.901561  1.01919  -0.027247   -0.0167951  -0.274398  
H  1.87019    1.42266  -1.28337   0.426      -0.695022    0.0350532 
H  2.72374    4.08333  -0.792149  0.0298176  -0.172364    0.0959832 
H  1.75494    6.32595  -0.896607  0.203958    0.129315   -0.0275216 
H -2.16595    4.68227  -0.646503 -0.180763    0.19978    -0.0102014 
H -1.23833    2.44638  -0.573259 -0.0892826  -0.187054   -0.00585646
H -0.756131  -1.44205   0.366579  0.176792   -0.178582    0.0321879 
H -0.106742  -3.77005   0.506983 -0.148985    0.0205756  -0.0743432 
36
Energy=-233.69487068 Properties=species:S:1:pos:R:3:forces:R:3
C  2.32371    2.37937    5.13547   0.00199413  0.455715   -0.0638409 
N  1.08504    1.9976     4.50706   0.0142195  -0.00136602  0.551165  
C -0.0912326  1.90189    5.34733   0.223069   -0.316086   -0.0429997 
C  1.06349    1.50643    3.23068   0.016897   -0.162812   -0.230861  
C  2.1227     1.76341    2.3386   -0.0107297   0.211146    0.318607  
C  2.09875    1.34032    1.03425  -0.55381    -0.598147   -0.668252  
C  1.01244    0.602492   0.530563 -0.0916503  -0.0730603   1.26279   
C  0.804981   0.0334965 -0.783548  0.738964    0.457677   -1.29939   
C  1.57417   -0.887819  -1.38848  -0.203325    0.0939158   0.287592  
C  1.44836   -1.36601   -2.74825  -0.104608    0.0245977  -0.135837  
C  0.310064  -1.17775   -3.5401    0.0309588   0.105444   -0.388734  
C  0.277901  -1.61531   -4.85236   0.0253953   0.018008    0.202888  
C  1.3701    -2.27454   -5.40115   0.339168   -0.246037    0.504747  
N  1.34084   -2.76279   -6.73909  -0.287944    0.161835   -0.282954  
O  0.326438  -2.6024    -7.39202  -0.180227    0.0982421   0.156332  
O  2.33088   -3.30388   -7.17796   0.431105   -0.195689    0.0458016 
C  2.49644   -2.51631   -4.60389  -0.116687    0.190208   -0.248605  
C  2.53795   -2.04598   -3.31697  -0.338072   -0.0372361   0.0440359 
C -0.0260186  0.326235   1.42821  -0.117242   -0.0555715  -0.239477  
C -0.0154146  0.746869   2.7339    0.341723    0.339536    0.0531575 
H  2.14468    2.75014    6.14348  -0.155513    0.108074   -0.106788  
H  2.82279    3.17195    4.56341  -0.0514836  -0.0781652   0.169588  
H  2.99865    1.54041    5.23617   0.33824    -0.381676   -0.131198  
H -0.546982   0.921415   5.21381  -0.0956126  -0.0634086   0.313331  
H  0.124591   2.04745    6.41479   0.136131   -0.0405974  -0.469569  
H -0.799301   2.65172    5.02715  -0.428521    0.308813   -0.00152384
H  2.97723    2.34807    2.66004  -0.164976   -0.136767   -0.0272502 
H  2.90539    1.61203    0.375657  0.141604   -0.0655726  -0.101565  
H  0.0372058  0.550412  -1.3629   -0.0549548  -0.336306    0.110231  
H  2.36737   -1.37355   -0.837465  0.110618    0.174739    0.16486   
H -0.555743  -0.655251  -3.16293   0.050449   -0.0674914   0.135437  
H -0.58775   -1.4674    -5.46907  -0.212055    0.0751042  -0.099886  
H  3.3424    -3.04149   -5.00668   0.0736254  -0.106174   -0.196108  
H  3.41722   -2.22145   -2.72919   0.19614    -0.0124982   0.193414  
H -0.859267  -0.268887   1.05868   0.102719    0.138912    0.181563  
H -0.842123   0.47712    3.36177  -0.145609    0.0126957   0.0392981 
36
Energy=-233.176438281 Properties=species:S:1:pos:R:3:forces:R:3
C  4.21313  -0.249257    5.00983  -0.0587722   0.16879     0.365295 
N  2.87686   0.0955068   4.5969   -0.180502   -0.0983766   0.0454237
C  1.9299    0.462569    5.62997   0.182426   -0.322015   -0.0923866
C  2.44312  -0.145856    3.32235  -0.0990703  -0.177521   -0.35184  
C  3.35941  -0.314943    2.26613  -0.018185   -0.01928     0.255969 
C  2.95391  -0.492481    0.968085 -0.877516    0.0421816  -0.558012 
C  1.5884   -0.536981    0.634083  0.0324649   1.72693     1.29047  
C  1.03274  -0.460309   -0.708828  0.0812492  -0.961389   -1.62481  
C  0.612987  0.524189   -1.52184   1.22206    -0.125484    1.30189  
C  0.211883  0.459437   -2.91506  -0.764165   -0.798143   -0.499554 
C  1.00265  -0.00584209 -3.97167  -0.123086   -0.197884    0.136897 
C  0.475607 -0.149661   -5.24291  -0.0661363   0.187384    0.0579813
C -0.846136  0.190861   -5.49923  -0.0930281   0.435356    0.583527 
N -1.39516   0.0824176  -6.80924   0.130264   -0.288678   -0.444609 
O -0.656894 -0.239985   -7.72142   0.203251    0.0102662   0.157259 
O -2.57638   0.300323   -6.96028  -0.346223    0.157641    0.170695 
C -1.63437   0.707415   -4.46262   0.0539164  -0.217946   -0.305218 
C -1.11865   0.810657   -3.19674   0.395366    0.117073   -0.151073 
C  0.68098  -0.395359    1.69097  -0.168559   -0.178814   -0.390278 
C  1.07401  -0.21367     2.99267   0.578307   -0.16102    -0.142825 
H  4.2069   -1.16901     5.5926   -0.0590112  -0.200942    0.291815 
H  4.65433   0.543593    5.62729  -0.132499   -0.0390073  -0.120418 
H  4.85699  -0.432571    4.16049   0.0529428   0.138233    0.0572257
H  0.917964  0.398293    5.23157   0.242124    0.0865052   0.403722 
H  1.99831  -0.175329    6.52197   0.120093    0.0137814  -0.238298 
H  2.11763   1.48683     5.91593   0.0518072   0.434032    0.296476 
H  4.42574  -0.266121    2.45567  -0.231797   -0.00475427 -0.185405 
H  3.69244  -0.558331    0.188033  0.0841983  -0.0460129  -0.12952  
H  0.977651 -1.49527    -1.05256  -0.125968    0.0862219  -0.737783 
H  0.62008   1.54845    -1.17608   0.0335512   0.140342    0.371578 
H  2.02959  -0.299639   -3.81691  -0.00218255  0.0637688   0.193789 
H  1.07266  -0.513816   -6.05684   0.175816   -0.11114    -0.132839 
H -2.65293   0.993641   -4.64788  -0.167225    0.00357721 -0.173732 
H -1.74386   1.18752    -2.41157  -0.103544    0.0585521   0.250247 
H -0.378763 -0.457001    1.44979   0.17556     0.120756    0.133729 
H  0.315189 -0.132256    3.74631  -0.197927   -0.0429902  -0.0853929
36
Energy=-233.628268773 Properties=species:S:1:pos:R:3:forces:R:3
C  6.90279    0.558706 -0.761146  -0.369304    0.225188    -0.203999  
N  6.09839   -0.104316  0.233081   0.155321    0.000276203  0.516775  
C  6.7831    -0.84422   1.27363   -0.0220761   0.0952587   -0.221751  
C  4.74624   -0.243575  0.0809657 -0.258524    0.0211641   -0.116764  
C  4.02256    0.610597 -0.773695   0.367872    0.0982505   -0.0978014 
C  2.65852    0.537677 -0.896134  -0.380301   -0.231381     0.541705  
C  1.91607   -0.420102 -0.182293   0.844585    1.01742      0.371405  
C  0.474012  -0.430723 -0.147967  -0.670816   -0.72775     -0.38358   
C -0.410461   0.566871  0.0221092  0.472616   -0.0964038   -0.168491  
C -1.85172    0.46058  -0.044191  -0.103179   -0.0804237    0.0360235 
C -2.5358    -0.728789 -0.319228  -0.215788    0.0187013    0.163897  
C -3.91876   -0.761801 -0.34846   -0.0719447   0.236203    -0.039074  
C -4.65492    0.395276 -0.129593   0.980377    0.515732    -0.0587852 
N -6.07841    0.388494 -0.18421   -1.10115    -0.203345    -0.355766  
O -6.61111    0.401857 -1.27833    0.418327   -0.00214092   0.0408448 
O -6.70065    0.352425  0.85362    0.256753    0.0952317    0.296834  
C -3.9823     1.60352   0.0949723 -0.435469   -0.415952     0.147396  
C -2.61328    1.62273   0.161869   0.166625   -0.376015    -0.159539  
C  2.64242   -1.2847    0.645578  -0.586185   -0.348373    -0.245088  
C  4.00615   -1.21947   0.779276   0.155955    0.333161    -0.259498  
H  6.72286    1.63228  -0.735282  -0.0545967   0.261054    -0.0685033 
H  6.65878    0.195423 -1.76763    0.0599386   0.00297601   0.0925026 
H  7.96146    0.424177 -0.586039   0.106726   -0.269527     0.124797  
H  7.80922   -0.489239  1.36263   -0.100541    0.0655513    0.0422533 
H  6.29803   -0.76914   2.25665   -0.00685051  0.165176    -0.3523    
H  6.80755   -1.88105   0.97278    0.187335   -0.670701     0.164601  
H  4.53498    1.38574  -1.33221    0.00639824 -0.184016     0.0747347 
H  2.14482    1.25082  -1.51725   -0.0928059   0.0197349   -0.132482  
H  0.107209  -1.44624  -0.310801  -0.24649     0.154438     0.178431  
H -0.0599708  1.56836   0.229209   0.197791    0.0321818   -0.0654776 
H -2.00723   -1.65631  -0.477982   0.0637946   0.0984764   -0.0279504 
H -4.45129   -1.67136  -0.550137  -0.0123277  -0.271705    -0.0328862 
H -4.53589    2.51131   0.247216  -0.179434    0.121995     0.0167696 
H -2.11693    2.55285   0.356571   0.161377    0.207772     0.0439194 
H  2.08263   -2.04935   1.18127    0.182131    0.142709     0.00989015
H  4.48887   -1.9313    1.42014    0.123859   -0.0509167    0.126955  
36
Energy=-233.02191285 Properties=species:S:1:pos:R:3:forces:R:3
C  0.212943  3.80082  -4.38684     0.237309   -0.217632   0.0301123
N -0.216504  3.61371  -3.02458    -0.621181    0.098932  -0.0164125
C -1.1352    4.5929   -2.48027     0.359511    0.0345899 -0.226351 
C  0.386753  2.70319  -2.20124     0.224342   -0.236222   0.148579 
C  1.11439   1.61968  -2.7307     -0.0422582   0.282751  -0.116921 
C  1.6741    0.655259 -1.93226     0.0271887  -0.28086    0.990921 
C  1.56418   0.71922  -0.531549   -2.05881     0.32511   -0.515697 
C  1.87658  -0.350718  0.405018    1.63765    -1.02672    0.838028 
C  1.19295  -1.3454    0.996341   -1.50512    -0.0372332 -1.25308  
C  1.55442  -2.47514   1.85188     1.80839     0.898466   0.502995 
C  1.23788  -3.83532   1.76291    -0.0875745   0.331533  -0.271739 
C  1.81453  -4.75589   2.61996     0.042686    0.227207   0.0454705
C  2.70197  -4.34102   3.60434    -0.199831    0.680732   0.0145942
N  3.27605  -5.27228   4.51675     0.241463   -0.497354  -0.0233132
O  3.36606  -6.43753   4.17742    -0.229751    0.0443822 -0.238537 
O  3.66631  -4.86346   5.58733     0.0517164   0.373046   0.239026 
C  2.98763  -2.97608   3.73869     0.0816478  -0.365019   0.139086 
C  2.44406  -2.07338   2.8619      0.0465591  -0.568466   0.269963 
C  0.862986  1.81244  -0.00839952  0.211353   -0.234764   0.30463  
C  0.295669  2.78144  -0.796486    0.316838   -0.142526  -0.482751 
H  0.487275  2.84347  -4.82709    -0.00615191  0.112227  -0.06213  
H  1.08656   4.4632   -4.43755    -0.031078    0.0455946 -0.0298687
H -0.572659  4.20702  -5.00923    -0.309224    0.223581   0.0937243
H -0.687117  5.58325  -2.55301    -0.0559941   0.281914  -0.0184838
H -2.11151   4.61028  -2.98402     0.298981   -0.193281  -0.0975168
H -1.28354   4.36341  -1.43554    -0.370991    0.156074  -0.0366729
H  1.21382   1.50144  -3.80378     0.0524503  -0.0257351  0.264252 
H  2.17033  -0.184597 -2.38685     0.100065   -0.119008  -0.0340198
H  2.93913  -0.229678  0.625623    0.23599    -0.695038   0.254573 
H  0.131075 -1.44783   0.821293   -0.405139    0.389098  -0.682733 
H  0.567671 -4.20695   1.00292    -0.0727821   0.152472  -0.0702509
H  1.58384  -5.80177   2.55301    -0.0791887  -0.208198  -0.104961 
H  3.65701  -2.63594   4.50677     0.145755   -0.0961449  0.204634 
H  2.69167  -1.03554   2.96667     0.0345969   0.211516  -0.0360126
H  0.795606  1.88906   1.0754     -0.129654    0.0280602 -0.219124 
H -0.208986  3.59675  -0.31586     0.0502432   0.0469116  0.195986 
36
Energy=-232.913279139 Properties=species:S:1:pos:R:3:forces:R:3
C  6.20383  -1.42873   -2.45535    0.193318   0.569304   0.182646 
N  5.83003  -0.303738  -1.59772    2.48953    0.793308  -2.57242  
C  6.93343  -0.0659634 -0.713845  -0.510969   1.04576    1.41931  
C  4.54721  -0.246478  -1.12352   -0.974382  -0.96196    1.77228  
C  3.72472   0.834587  -1.35779    0.269796   1.21106    0.242136 
C  2.45093   0.91524   -0.859645  -0.896817   0.862888   0.018159 
C  1.91846  -0.100053  -0.0892579  0.527217  -0.627227   0.294775 
C  0.612503 -0.163205   0.468624  -1.26427    0.300557   0.610305 
C -0.416696  0.655778   0.142732   0.280336  -0.494687   0.0274767
C -1.7559    0.586745   0.658312  -0.646775  -0.167852  -0.413864 
C -2.06828  -0.0572791  1.84978    0.0841199  0.308455   1.14146  
C -3.35031  -0.0249651  2.3486    -0.44605   -0.269253  -0.148502 
C -4.40532   0.510555   1.61757    1.06905    0.144421  -0.901689 
N -5.71369   0.466784   2.09865   -0.742756  -0.235895   1.51674  
O -5.90648   0.0555758  3.24516    0.335215   0.124551  -0.660502 
O -6.61037   0.855049   1.38787   -0.398955   0.20055   -0.543608 
C -4.13105   1.08077    0.357549  -0.690119   0.0580957  0.285315 
C -2.84622   1.11952   -0.0940482  0.987233  -0.226784   0.399146 
C  2.75969  -1.16551    0.232945   0.655607  -0.423348  -0.337292 
C  4.05572  -1.24297   -0.243321  -0.361449  -0.522902  -1.04703  
H  5.70539  -2.29403   -2.09758   -0.189126  -1.28765    0.13069  
H  7.30536  -1.58001   -2.50709   -0.920352   0.165096   0.17581  
H  5.83814  -1.18725   -3.42622   -0.203722  -0.0744806 -1.01088  
H  6.87492  -0.876945  -0.044435   0.990978  -1.57942    1.26383  
H  7.95399   0.0548797 -1.11997   -0.960299   0.0142819 -0.232053 
H  6.67812   0.756828  -0.0434092  0.239854   0.660346  -0.314961 
H  4.11972   1.7494    -1.76649    0.223926  -0.147368  -0.607506 
H  1.83192   1.81376   -1.00875    0.502384  -0.444703  -0.142686 
H  0.476219 -0.953153   1.2278    -0.0906582  0.496628  -0.490946 
H -0.278325  1.37834   -0.637736   0.107449   0.215621  -0.242138 
H -1.32927  -0.438793   2.55859    0.045798   0.0497198 -0.663853 
H -3.58681  -0.478223   3.28977   -0.0128429 -0.106793   0.335969 
H -4.95407   1.51092   -0.220205   0.330332  -0.229652   0.221898 
H -2.62215   1.55515   -1.04551    0.0299989  0.20427   -0.294841 
H  2.33763  -1.9587     0.824606   0.179257  -0.202882   0.217959 
H  4.63889  -2.16819   -0.134374  -0.231864   0.577946   0.368866 
36
Energy=-232.743866995 Properties=species:S:1:pos:R:3:forces:R:3
C  6.40414   -1.90583  -1.69551   -0.0843424 -0.202116   0.678045 
N  5.96903   -0.980805 -0.648604   1.85776   -1.09748   -0.320655 
C  6.67798   -1.30739   0.561758   1.14813    0.748726  -0.0276749
C  4.62571   -0.757588 -0.509263  -2.16085   -1.0627     0.926817 
C  4.07778    0.504411 -0.594127   0.378661   0.922406   0.499924 
C  2.73919    0.741507 -0.423364  -0.829642   0.977042   0.133098 
C  1.85844   -0.2887   -0.157274   0.207728  -0.724449   0.893411 
C  0.472194  -0.187662  0.186836  -1.34176    0.500598  -0.380046 
C -0.235748   0.967337  0.218181   0.462187  -0.624502  -0.182461 
C -1.6593     1.09619   0.363859  -0.832795   0.0710874 -0.466225 
C -2.41495    0.241794  1.15819   -0.0390023 -0.041367   1.00743  
C -3.76563    0.448016  1.3213    -0.62247    0.119724  -0.285043 
C -4.45163    1.40979   0.587395   1.58226    0.23189   -0.46178  
N -5.83116    1.56538   0.722985  -1.77757    0.0672282 -1.02585  
O -6.50169    1.65786  -0.307836   0.728289   0.116016   0.50704  
O -6.32785    1.5726    1.82445    0.131486  -0.116801   0.587131 
C -3.72281    2.22431  -0.30333   -0.921378  -0.0122187  0.107368 
C -2.37249    2.0701   -0.398736   0.895351  -0.600454   0.580812 
C  2.39995   -1.56259   0.0178428  0.665533  -0.471404  -0.426433 
C  3.75342   -1.80726  -0.126372  -0.107752  -0.126564  -1.21754  
H  5.55172   -2.21669  -2.24501   -0.650717  -0.592017  -0.706907 
H  6.9685    -2.77325  -1.28562   -0.565575   0.411431  -0.346199 
H  7.04559   -1.33978  -2.33014    0.670569   0.2609    -0.704525 
H  6.76985   -0.351113  0.993405  -0.12753    1.15193    1.65591  
H  6.36551   -2.06239   1.30568   -0.355536   0.0984391 -0.700714 
H  7.70819   -1.47484   0.241934   0.0475481 -0.579727   0.172082 
H  4.70585    1.37933  -0.592171   0.363833  -0.0333146 -0.573099 
H  2.33102    1.76424  -0.436133   0.472174  -0.494544  -0.157454 
H -0.0402679 -1.15797   0.308564   0.161981   0.693708   0.0468204
H  0.274297   1.89404   0.0408565  0.200014   0.257018  -0.151222 
H -1.99486   -0.492975  1.84937    0.285393   0.201402  -0.598143 
H -4.34408   -0.177956  1.96992   -0.106642  -0.203072   0.292677 
H -4.25375    2.98819  -0.878478   0.218797  -0.352501   0.189339 
H -1.8054     2.68567  -1.06562    0.150929   0.271667  -0.175886 
H  1.70921   -2.36347   0.214859   0.0850164 -0.287268   0.194471 
H  4.13596   -2.83681  -0.167513  -0.190076   0.521287   0.435483 
36
Energy=-232.581938803 Properties=species:S:1:pos:R:3:forces:R:3
C  3.78127   -1.14611   -5.11805  -0.567593   1.06743    0.347782 
N  4.20228   -0.518806  -3.86489   1.17566    0.882495  -3.62805  
C  5.52063   -1.0186    -3.6021    0.861551   0.905606   1.46596  
C  3.29484   -0.404408  -2.84645  -0.678405  -1.42443    1.691    
C  2.96018    0.813187  -2.2937    0.708879   0.805467   0.278897 
C  2.07797    0.934218  -1.25243  -0.508283   0.858606   0.949304 
C  1.4681    -0.174644  -0.69896   0.781021  -1.03825    0.894397 
C  0.718203  -0.271681   0.535937 -1.37177    0.765058   0.245839 
C  0.476592   0.752016   1.39025   0.251956  -0.519773  -0.829866 
C -0.48615    0.774314   2.4567   -0.977853   0.0881386  0.341519 
C -0.683781  -0.298215   3.31843   0.614387  -0.312271   0.75915  
C -1.57472   -0.203093   4.36277  -0.828125   0.0231567  0.0421171
C -2.4169     0.894262   4.50688   0.79026    0.341446  -1.35136  
N -3.36739    0.951594   5.52597  -1.05377   -1.12593    1.19916  
O -3.92053   -0.0963885  5.86732   0.572312   0.505385  -0.410072 
O -3.60248    2.01267    6.05402  -0.0334145  0.665076  -0.0655079
C -2.30667    1.9541     3.5835   -0.402985   0.0651028  0.809623 
C -1.36533    1.89011    2.60063   0.975025  -0.686475  -0.306566 
C  1.85445   -1.42458   -1.18381   0.117301  -0.322623  -0.942961 
C  2.76416   -1.55821   -2.21682  -0.862815   0.104668  -0.931009 
H  4.12911   -2.14816   -5.10899   0.245017  -1.10485   -0.49332  
H  4.12791   -0.598203  -6.0228   -0.0131081 -0.260012   0.722567 
H  2.71636   -1.14229   -5.09366  -0.990369  -0.068451  -0.452564 
H  5.37303   -1.70498   -2.81704   0.364834  -1.90758    0.963487 
H  6.13425   -1.45173   -4.41263  -0.831193   0.563524   0.274678 
H  6.06606   -0.234624  -3.07338   0.55261    0.398203  -0.419283 
H  3.53309    1.69693   -2.51889  -0.0974315  0.114526  -0.658425 
H  1.86992    1.91018   -0.786639  0.175194  -0.41045   -0.496578 
H  0.164235  -1.22157    0.63479   0.352837   0.591976   0.242152 
H  0.98487    1.68451    1.24033   0.121712   0.339527  -0.217101 
H -0.0366024 -1.17718    3.37015  -0.105779   0.386157  -0.568431 
H -1.69612   -1.00842    5.05839   0.052946  -0.269379   0.233906 
H -2.96009    2.8241     3.69451   0.23075   -0.380211  -0.0817358
H -1.26569    2.69003    1.89674   0.0228315  0.295651  -0.188895 
H  1.36943   -2.2847    -0.756849  0.178223  -0.321673   0.0254768
H  2.91744   -2.52995   -2.70694   0.177579   0.385155   0.554701 
36
Energy=-232.537872229 Properties=species:S:1:pos:R:3:forces:R:3
C  6.58022   1.16851   -1.3491     -1.21341    0.941285    0.356531 
N  6.0584    0.628883  -0.0929413   3.02812    2.14194    -0.81655  
C  7.00994  -0.357192   0.332231   -0.316587  -0.554864    2.02755  
C  4.71777   0.371699   0.00873495 -1.38197   -1.74698    -0.599837 
C  3.92789   0.959294   0.973559    0.352442  -0.112015    1.2313   
C  2.59226   0.682948   1.1037     -1.18735    0.287094    0.717232 
C  1.9607   -0.209089   0.259166   -0.0071888  0.198879   -1.23697  
C  0.548975 -0.431093   0.0448546  -0.937184  -0.679481    1.25092  
C -0.482809  0.421953   0.254429    0.74487   -0.281793   -0.472175 
C -1.88195   0.101534   0.182271   -0.630128   0.397828   -0.1661   
C -2.36035  -1.07697   -0.378279   -0.0657335 -1.16052     0.531557 
C -3.69854  -1.3909    -0.313778   -0.435918   0.191776   -0.281328 
C -4.63869  -0.486333   0.167986    1.20046    0.764253    0.0861924
N -6.0012   -0.784035   0.155985   -0.973312  -1.40155    -0.216905 
O -6.35734  -1.89668   -0.238885    0.424906   0.617286    0.127878 
O -6.78405   0.0457663  0.55418    -0.306626   0.583936    0.19182  
C -4.18919   0.76008    0.650087   -0.726874  -0.203705    0.100327 
C -2.85416   1.03186    0.659755    0.943263  -0.480333   -0.371637 
C  2.75554  -0.880664  -0.670293    0.734269  -0.0282461  -0.288935 
C  4.10978  -0.627931  -0.791515   -0.114589   0.814617   -0.618206 
H  7.41647   0.579946  -1.63101     0.734064   0.00629999 -0.593734 
H  6.83749   2.2501    -1.29519    -0.10312   -0.626016    0.137165 
H  5.7969    1.03039   -2.0576     -0.496971   0.282379   -1.14055  
H  6.44626  -1.24596    0.37196    -0.262819  -2.04563    -0.326634 
H  7.96511  -0.503596  -0.203774   -0.805743   0.417096    0.266071 
H  7.17973  -0.188264   1.39726     0.772063   0.274723    0.24999  
H  4.36972   1.50033    1.79332     0.306912   0.517687   -0.275599 
H  1.99266   1.11796    1.91855     0.42893   -0.0142123  -0.468356 
H  0.356753 -1.50308   -0.136373   -0.224229   0.64172    -0.0728763
H -0.276295  1.46791    0.371497    0.230357   0.304479    0.402249 
H -1.72892  -1.90543   -0.708502    0.108869   0.677806   -0.0597736
H -4.06584  -2.31942   -0.701212   -0.0624804 -0.331526   -0.0973987
H -4.92148   1.47398    1.03775     0.296637  -0.283809   -0.206166 
H -2.49789   1.97105    1.02888     0.0734801  0.300814    0.187459 
H  2.25769  -1.56685   -1.33259     0.138299  -0.236383   -0.182318 
H  4.68039  -1.025     -1.64283    -0.265713  -0.17484     0.627803 
36
Energy=-232.293084823 Properties=species:S:1:pos:R:3:forces:R:3
C -1.96167   3.22096  -3.72806    0.107559  -1.21817    0.982971 
N -1.37748   3.42799  -2.4023    -2.48516    1.1862     0.362994 
C -0.778124  4.72939  -2.31131    1.05896   -0.0262021 -0.124305 
C -0.723381  2.3845   -1.80477    1.92097   -1.1397    -0.015302 
C -1.10679   1.88151  -0.579996  -0.256939   0.476079   0.875162 
C -0.438271  0.859305  0.0407991  0.276697  -0.769955   1.28956  
C  0.667798  0.270727 -0.540608   1.97421    0.752715   0.126339 
C  1.71451  -0.570597  0.0565087 -1.16195   -1.85297    0.546767 
C  1.84678  -0.881518  1.36877   -0.58141    0.59917   -0.408111 
C  2.5779   -1.94577   2.00758    1.07849   -1.05417   -1.30493  
C  3.34021  -1.84429   3.1654    -0.749885   0.218462   0.971246 
C  3.95976  -2.95255   3.69586    0.574192  -0.514218  -0.233514 
C  3.97988  -4.16999   3.02381   -0.820236   0.981218  -1.04019  
N  4.67003  -5.26973   3.53326    1.56752   -0.535453   1.14566  
O  5.75862  -5.07306   4.07829   -0.780033   0.206313  -0.365991 
O  4.17587  -6.36889   3.44593   -0.392408  -0.381222  -0.359446 
C  3.29774  -4.27217   1.79407    0.22309   -0.794736   0.530645 
C  2.61683  -3.19373   1.31492    0.0307789  0.918336   0.337644 
C  1.1265    0.818142 -1.73919   -0.576884   0.326597  -0.911493 
C  0.473858  1.86739  -2.36022   -0.906929  -0.770309  -0.654341 
H -2.27654   4.16326  -4.0997    -0.689152   0.507545  -0.34281  
H -2.78936   2.47682  -3.73866    0.51014    0.532139   0.252543 
H -1.15728   2.85764  -4.32437    0.440697  -0.528521  -1.24313  
H -0.809615  5.0125   -3.32525   -0.0646038  1.63486   -1.10343  
H -1.2022    5.51163  -1.65605   -0.0784644 -0.788913  -0.0729871
H  0.30053   4.64074  -2.16883    0.210531   0.0567517  0.802862 
H -1.81937   2.40706   0.0331658 -0.577217  -0.0244265 -0.344952 
H -0.725143  0.512487  1.04587   -0.0661086  0.25349   -0.56293  
H  2.23365  -1.16921  -0.712313   0.0924636  0.428847   0.641272 
H  1.28838  -0.322187  2.09383   -0.254768   0.566169   0.134584 
H  3.33967  -0.978495  3.8321    -0.0731199  0.0570266 -0.68262  
H  4.50858  -2.89047   4.61353    0.124837   0.0915635  0.319232 
H  3.30235  -5.22831   1.26308    0.0364885  0.38815    0.200459 
H  2.08903  -3.25856   0.386227  -0.185471  -0.0765835 -0.237766 
H  1.98204   0.350109 -2.19344    0.24805    0.227835  -0.196504 
H  0.736612  2.16308  -3.38565    0.225068   0.0660814  0.684828 
36
Energy=-232.548770475 Properties=species:S:1:pos:R:3:forces:R:3
C  6.46278   -0.189034  -2.03578   -0.143981    -1.13684    0.469946 
N  5.96497   -0.841435  -0.824322   0.542791     0.272193  -0.0567022
C  6.4731    -2.18424   -0.70628    0.957102    -0.322703  -0.665773 
C  4.63446   -0.711516  -0.53001   -2.4578      -0.728956  -0.724429 
C  4.19426   -0.177262   0.661992   0.380017    -0.534213   1.09456  
C  2.86535   -0.073569   0.978933  -1.01536      0.409055   0.976698 
C  1.88582   -0.50249    0.104644  -0.0892114    0.614348  -1.32967  
C  0.46239   -0.225356   0.0916164 -1.03793     -0.659934   1.66175  
C -0.207994   0.835039   0.603804   0.956659    -0.725116  -0.41754  
C -1.62934    0.948457   0.781026  -0.957162     0.410907  -0.906664 
C -2.42224   -0.108974   1.21127   -0.000969589 -0.420427   0.933229 
C -3.76937    0.0684729  1.42858   -0.546298     0.191843  -0.240159 
C -4.41544    1.25081    1.08378    1.46358      0.310385  -0.295241 
N -5.7926     1.38815    1.25789   -1.47154      0.810946  -0.861561 
O -6.39345    2.1531     0.499893   0.598272    -0.283115   0.434872 
O -6.35598    0.739395   2.10743    0.0265192   -0.437675   0.464873 
C -3.64875    2.30642    0.549083  -0.855512     0.0733285  0.143813 
C -2.30174    2.15327    0.413607   0.776029    -0.773114   0.344011 
C  2.30711   -1.12452   -1.07106    0.682632    -0.178162  -0.412969 
C  3.64674   -1.25768   -1.38758    0.0539145    0.952416  -0.392193 
H  5.72399    0.488482  -2.38271   -0.590829     0.577954  -0.497219 
H  6.751     -0.921989  -2.82231   -0.28021      0.439114   0.226457 
H  7.3263     0.355871  -1.73241    0.862724     0.490614  -0.023544 
H  7.43678   -1.94479   -0.355283   1.66853     -0.5829     1.21383  
H  6.0105    -2.99113   -0.109607  -0.256704     1.06658   -0.287173 
H  6.71454   -2.53007   -1.71314   -0.576057    -0.834058  -0.307849 
H  4.878     -0.0107035  1.47729    0.427785     0.457765  -0.217421 
H  2.53683    0.301322   1.96091    0.338973    -0.0023128 -0.531239 
H -0.0845059 -1.13401   -0.215308  -0.13553      0.714938   0.0218433
H  0.336505   1.72791    0.841853   0.33407      0.251148   0.119657 
H -2.03491   -1.05564    1.59583    0.318543     0.382931  -0.501049 
H -4.37629   -0.729324   1.80586   -0.132012    -0.283325   0.189711 
H -4.14811    3.24225    0.282545   0.185431    -0.410569   0.0596107
H -1.70615    2.94827    0.0154802  0.162978     0.305217  -0.0773019
H  1.54092   -1.4478    -1.75354    0.0233732   -0.20934   -0.244306 
H  3.95642   -1.57999   -2.39168   -0.212824    -0.208921   0.635139 
36
Energy=-226.987873827 Properties=species:S:1:pos:R:3:forces:R:3
C  6.4975    -1.27848  -1.69387  -0.873838  -1.14103    0.390006 
N  5.29462   -1.21953  -2.52512   3.55292   -1.3811    -0.818429 
C  5.5665    -0.238764 -3.53601  -1.41945   -0.0655418 -1.53757  
C  4.06892   -1.25463  -1.91669  -1.42914    1.59601    1.00412  
C  3.13268   -2.22424  -2.2054   -0.0540816 -0.0520219 -0.885177 
C  1.89139   -2.24831  -1.62591  -2.52582   -0.329101   0.645431 
C  1.51227   -1.28947  -0.706797  0.815547   4.86955    1.36558  
C  0.569867  -0.212855  0.391672 -5.43884   -5.15329   -0.399203 
C  0.0650586  0.912039  0.953785  1.79467   -0.360837  -2.10144  
C -1.20509    1.15055   1.59267  -0.632581  -1.62343    1.61469  
C -2.07288    2.2125    1.36648   0.0446062  0.0352693 -1.07616  
C -3.31106    2.24553   1.96588  -0.402989  -0.199717   0.749304 
C -3.68113    1.31381   2.92982   1.77493   -0.382925  -0.676035 
N -4.90934    1.41415   3.58309  -2.42813   -0.394589   0.047437 
O -5.94017    1.20283   2.94008   1.05271    0.302916   0.156558 
O -4.92069    1.67054   4.76383   0.343216   0.0662772  0.389392 
C -2.77582    0.282099  3.25232  -0.982264   0.175869   0.488502 
C -1.58468    0.207371  2.59516   0.258121   0.60316   -0.808712 
C  2.40974   -0.24969  -0.461673  3.44301    0.273828  -0.804652 
C  3.65472   -0.202413 -1.06193   1.27232   -0.735772   0.604671 
H  7.08607   -0.42471  -1.91715   0.882171   0.445266   0.138991 
H  7.07628   -2.22119  -1.81728  -0.383118   0.52727   -0.117806 
H  6.14687   -1.21237  -0.690213  0.1978    -0.14244    1.20362  
H  4.89132    0.538945 -3.31571  -0.502822   2.05302    0.228226 
H  6.59017    0.143909 -3.69957  -0.673835  -0.643914   0.318999 
H  5.13415   -0.612359 -4.46614   0.512824  -0.240498  -0.609552 
H  3.26126   -2.88072  -3.04947   0.466892  -0.39174    0.168679 
H  1.13723   -2.99697  -1.91488   0.546437   0.166574   0.0420614
H  0.0159962 -1.16554   0.459218 -1.46631    0.956607   1.66101  
H  0.592006   1.83755   0.826782  0.466438   0.630769  -0.410463 
H -1.94505    2.95828   0.578101  0.523764  -0.286727   0.323089 
H -4.00274    3.03647   1.75811  -0.142557   0.266484  -0.207374 
H -3.06244   -0.459054  4.00381   0.161428   0.324605  -0.253851 
H -0.890471  -0.57406   2.82471   0.140387  -0.275054   0.0378037
H  2.11441    0.489175  0.26235   1.58357    0.528869  -0.415697 
H  4.41445    0.51529  -0.721772 -0.477993  -0.0226159 -0.456057 
36
Energy=-227.410139418 Properties=species:S:1:pos:R:3:forces:R:3
C  5.93153    -1.08105     2.8834    -0.444032   0.504837  -0.810394 
N  5.74411    -1.33811     1.45506    1.99303    0.115644   2.02592  
C  6.71414    -0.536781    0.759773   0.616473  -0.97873   -0.899017 
C  4.46151    -1.35606     0.977166  -1.99639    1.8046    -0.669247 
C  3.93362    -2.45283     0.330243   0.587386  -0.245669  -0.658354 
C  2.66229    -2.4681     -0.180335  -2.23233   -0.461856  -1.23442  
C  1.83266    -1.36959    -0.0670749 -0.143249   5.04276    0.961754 
C  0.468795   -0.191778   -0.18545   -3.8913    -5.69352   -3.4882   
C -0.23224     0.96526    -0.262913   2.78825   -1.47988    0.0812674
C -1.54598     1.15411    -0.817794  -1.54223    0.187902   0.295304 
C -1.9381      0.695501   -2.06994    0.0234779 -1.21697   -0.0589371
C -3.25166     0.786273   -2.46969   -0.533409   0.515491  -0.124672 
C -4.19906     1.4706     -1.7158     1.35308    0.136567   0.772064 
N -5.50804     1.62442    -2.17199   -1.38152   -0.939591  -0.957916 
O -5.95208     0.805808   -2.98036    0.61798    0.468627   0.432057 
O -6.17151     2.53733    -1.74026   -0.125674   0.522052   0.338208 
C -3.80223     2.03448    -0.485923  -0.814609   0.108392  -0.34556  
C -2.5196      1.86966    -0.0570477  1.08017   -0.384569  -0.477136 
C  2.37226    -0.218369    0.50756    3.14993    0.622469   1.774    
C  3.66336    -0.184884    1.00199    0.415984  -0.495662   1.40367  
H  5.25886    -1.69019     3.43263   -0.666513  -0.365661   0.646219 
H  5.81386    -0.00406624  3.13872   -0.0651471 -0.456955   0.0206843
H  6.93148    -1.38269     3.09255    0.78712   -0.131762   0.368265 
H  6.36769    -0.564659   -0.23442   -0.43226    0.768851  -1.59551  
H  6.99422     0.487496    1.06554   -0.530934  -0.473752   0.27192  
H  7.59525    -1.17566     0.675365   0.646856   0.312656   0.5036   
H  4.56685    -3.26595     0.0175089  0.173868  -0.295843   0.521932 
H  2.28093    -3.33281    -0.745653   0.3523     0.209447   0.405733 
H  0.00104923 -1.1468     -0.482246  -2.26072    1.17412   -0.196728 
H  0.26002     1.88771    -0.0238799  0.217995   0.581851   0.364844 
H -1.32219     0.0689152  -2.71965    0.273489   0.491168   0.456734 
H -3.56882     0.391335   -3.4134    -0.0489517 -0.188704  -0.295905 
H -4.54318     2.56763     0.116521   0.305685  -0.196423  -0.264422 
H -2.2059      2.28635     0.877414   0.031454   0.0739288  0.358016 
H  1.71939     0.631351    0.60287    1.69703    0.582088   0.714552 
H  4.00859     0.661834    1.61181   -0.0022938 -0.217909  -0.640335 
36
Energy=-229.660933059 Properties=species:S:1:pos:R:3:forces:R:3
C  6.38533   1.69339    0.831172   0.0743123 -0.572151   0.426163  
N  6.09291   0.299946   0.493986   3.39956    1.37729    1.87669   
C  6.988    -0.038873  -0.574146  -0.183567  -1.86588   -0.646328  
C  4.78451  -0.0996164  0.447326  -1.65297    0.0801206 -1.58114   
C  4.30438  -1.13518    1.22009    0.685189  -1.03505   -0.417059  
C  3.00452  -1.5635     1.15605   -2.20153   -1.06504    0.446642  
C  2.09599  -0.967196   0.303506  -1.8201     4.83164   -0.866742  
C  0.537721 -0.41478   -0.0432392  0.0656902 -5.13729    2.24965   
C -0.489629  0.4527     0.124747   1.93331   -0.222167   0.0168506 
C -1.88315   0.16904   -0.0800284 -0.44796    0.330129  -0.882327  
C -2.35582  -1.10795   -0.359048  -0.286003  -0.980489   0.738757  
C -3.70729  -1.35104   -0.447822  -0.308637   0.128046  -0.399172  
C -4.63872  -0.318671  -0.418252   1.18352    0.686222   0.216078  
N -5.99875  -0.586856  -0.573611  -1.42618    1.03201   -0.12484   
O -6.78959   0.351681  -0.453326   0.551864  -0.409214   0.0396685 
O -6.35604  -1.70582   -0.856903   0.0264482 -0.693406  -0.0442973 
C -4.17637   1.00103   -0.237564  -0.77198   -0.158967   0.0948552 
C -2.84338   1.22568   -0.0675158  0.976694  -0.59862    0.0527323 
C  2.57781   0.0258284 -0.549976   2.09895    0.576561  -0.350708  
C  3.89459   0.446694  -0.511271   0.183481   0.673944   0.490402  
H  5.78913   2.31147    0.208512  -0.318349   1.18231   -0.628128  
H  7.46701   1.94016    0.741684  -0.921518  -0.343647   0.0466891 
H  6.08144   1.81614    1.84469   -0.181878   0.469285   0.9353    
H  6.3674   -0.0427292 -1.42507   -0.367332   0.471074  -2.11464   
H  7.91148   0.543287  -0.745455  -0.828844  -0.275622   0.565909  
H  7.20649  -1.10506   -0.489477   0.704384  -0.209277   0.284585  
H  4.97892  -1.78414    1.75281    0.242611   0.339987   0.413757  
H  2.6565   -2.43103    1.73831    0.315409   0.558851   0.0333765 
H  0.339312 -1.46678   -0.313188  -1.54133    0.531576  -0.63344   
H -0.271432  1.48246    0.330571   0.132988   0.367567   0.476793  
H -1.74663  -2.01439   -0.322492   0.167936   0.627289  -0.183465  
H -4.07903  -2.34153   -0.614866  -0.0640338 -0.34961    0.00265093
H -4.90314   1.8177    -0.20548    0.303955  -0.346309  -0.0711311 
H -2.47867   2.22131    0.0772782  0.0617985  0.350845   0.0863157 
H  1.86456   0.494397  -1.205      0.343019   0.287602  -0.478177  
H  4.21152   1.34793   -1.05471   -0.128907  -0.639608  -0.0722724 
36
Energy=-228.029075886 Properties=species:S:1:pos:R:3:forces:R:3
C  0.843507   4.49211   3.21981    0.849073   0.243739   -0.104891  
N  1.42685    4.54687   1.87907   -0.339284   2.46101     2.5978    
C  0.697955   5.57259   1.1872     0.874058   0.690166   -1.34654   
C  1.69465    3.36889   1.23533   -1.30645   -1.77331    -1.17754   
C  2.95732    3.04813   0.784956   0.229145   0.878512   -0.734006  
C  3.22813    1.8865    0.11079    1.07458   -2.0869     -1.17372   
C  2.23467    0.963481 -0.151717  -4.54894   -2.04602     2.10689   
C  1.48353   -0.603376 -0.403114   6.06731   -1.1343     -2.36138   
C  0.749718  -1.71203  -0.141216   0.678337   2.79455     0.708561  
C  0.847017  -2.9885   -0.79415   -0.358191  -0.651635   -1.63248   
C  2.05083   -3.66028  -0.97158    0.41199   -0.203145    0.839392  
C  2.07863   -4.90628  -1.55484   -0.338655  -0.568075   -0.630573  
C  0.94289   -5.47164  -2.12465   -0.418222   1.80801     0.832659  
N  1.01287   -6.70008  -2.78147   -0.108542  -2.55468     0.00197251
O  1.09897   -7.72773  -2.10526    0.0946179  1.11055    -0.251695  
O  0.951036  -6.71907  -3.98804   -0.0476319  0.342285   -0.353779  
C -0.273627  -4.76299  -2.04762    0.206411  -1.02124    -0.423197  
C -0.311315  -3.5671   -1.39595    0.842277   0.753721    0.810157  
C  0.933102   1.30353   0.218387  -1.09854    2.64206     1.06814   
C  0.645739   2.48582   0.875758   0.0141654  0.132234    0.999942  
H  0.0146306  3.83094   3.18808   -1.17163   -0.517528    0.42781   
H  0.554963   5.49578   3.60495    0.316994  -0.763661   -0.494469  
H  1.59897    4.08058   3.84793    0.480926  -0.355696    0.895539  
H  0.602382   5.18851   0.211204  -1.00538   -0.344033   -1.6394    
H -0.26037    5.97435   1.56309    0.583855  -0.617214    0.0875217 
H  1.41685    6.37467   1.00971   -0.167032   0.757483    0.454727  
H  3.73894    3.78872   0.761709   0.123987   0.117479    0.55676   
H  4.2313     1.67715  -0.292403  -0.309971   0.204375    0.496473  
H  2.26889   -0.62624  -1.17876   -0.760764  -2.03662    -0.731468  
H -0.045618  -1.65096   0.575781  -0.315471   0.00103113  0.514987  
H  2.99443   -3.37282  -0.501395  -0.505103   0.473896   -0.215127  
H  2.99685   -5.44927  -1.65072    0.34553   -0.107238    0.0880323 
H -1.17297   -5.20428  -2.48653    0.354122   0.245355    0.133303  
H -1.22895   -3.0212   -1.32378   -0.336855   0.105372    0.0363479 
H  0.164301   0.577319  0.0211167 -0.745064   0.953712    0.1588    
H -0.345193   2.65364   1.3206     0.334342   0.0657586  -0.545559  
36
Energy=-232.909126704 Properties=species:S:1:pos:R:3:forces:R:3
C -0.808457   3.62593   4.56992   0.374217   0.055023  -0.606515  
N -1.24563    2.24196   4.40054   0.924299   2.03589    1.52922   
C -2.06405    1.67177   5.4063   -0.0286267 -1.12312    0.911872  
C -1.0815     1.59705   3.21154  -0.496925  -0.324961  -1.99337   
C -2.11303    1.67459   2.24391   0.685711  -1.51664    0.00080381
C -1.95095    1.00612   1.02881   0.0811627  0.154893   0.984412  
C -0.816208   0.236663  0.7612    0.515871  -0.0458564 -0.0861217 
C -0.595373  -0.459482 -0.487123 -0.566775  -0.322236  -0.253098  
C -1.40111   -0.387497 -1.57182   1.01997    0.174808   0.508046  
C -1.25988   -1.12438  -2.78568   0.192088  -0.506724  -0.883907  
C -0.136404  -1.90416  -3.151     0.112282   0.61696   -0.330525  
C -0.0773393 -2.57263  -4.35545  -0.156757  -0.9807    -0.490511  
C -1.20307   -2.65187  -5.18783  -0.521103   1.30951    1.50011   
N -1.30265   -3.56192  -6.2429    1.06336   -0.6261    -0.455858  
O -0.307194  -4.17798  -6.63092  -0.589833   0.63014    0.449722  
O -2.4115    -3.72429  -6.68812  -0.795466  -0.321187  -0.684518  
C -2.33447   -1.84829  -4.84162   0.675749  -0.928485  -1.1674    
C -2.31862   -1.0882   -3.7211   -0.54435    0.569309   0.83759   
C  0.200261   0.169086  1.74357  -0.637517  -0.233125  -1.2678    
C  0.0837125  0.867879  2.89419  -0.499727   1.28042    0.456308  
H  0.0646397  3.87466   3.91603  -0.185732  -0.63461    0.766423  
H -0.600262   3.90651   5.63762  -0.220868  -0.437205  -1.09906   
H -1.57464    4.25874   4.12154  -0.43349    0.518168   0.454684  
H -1.43606    0.903938  5.88726  -0.171386  -0.123876   0.500973  
H -2.43942    2.33132   6.20206   0.295921   0.157488  -0.617025  
H -2.90591    1.11256   5.00738  -0.366241   0.125097  -0.307526  
H -3.09302    2.06849   2.47252   0.285378   0.37573    0.0852513 
H -2.78265    1.06021   0.366392 -0.190384  -0.0522449 -0.60354   
H  0.213876  -1.16557  -0.540597  0.253882  -0.0905711  0.317574  
H -2.13111    0.376645 -1.55263  -0.9374     0.33659   -0.154279  
H  0.779163  -1.86131  -2.58644  -0.0777885 -0.0724021  0.340182  
H  0.772118  -3.19927  -4.67748  -0.321017   0.551409   0.443712  
H -3.19814   -1.83106  -5.50128   0.243703  -0.119186   0.0952214 
H -3.21319   -0.480077 -3.51716   0.576735  -0.238491   0.0579341 
H  1.07355   -0.434966  1.57009   0.122551  -0.0311399 -0.150242  
H  0.956761   0.973972  3.48677   0.318508  -0.162575   0.911259  
36
Energy=-231.975478131 Properties=species:S:1:pos:R:3:forces:R:3
C -2.47749   0.241145 -5.53559  -0.111597    0.97838    -0.187499 
N -3.11287   0.900919 -4.39466   0.237952    0.13171    -1.57233  
C -4.44368   1.39149  -4.44955  -0.952791   -0.596099   -1.87977  
C -2.54351   0.813539 -3.15984   0.886317   -1.19059     2.11156  
C -2.8595   -0.29641  -2.33855   0.206703    1.46279     0.759146 
C -2.28482  -0.382568 -1.06894  -0.167571    0.481563   -0.654921 
C -1.43795   0.614239 -0.57852   0.661134    0.110701   -0.788049 
C -0.781755  0.521769  0.707919 -0.272452   -0.757656    1.15616  
C -0.396281 -0.610246  1.34109  -2.38329     1.53218    -0.478758 
C -0.132266 -0.694859  2.77415   1.87545    -0.104869    0.928294 
C -0.876045 -0.695757  3.97851   0.0803007   0.96268    -1.25526  
C -0.262363 -0.774228  5.2107    0.825038   -0.753071    1.0491   
C  1.11127  -1.03723   5.31249  -0.397575   -0.471494   -3.02518  
N  1.70593  -1.46784   6.5013    1.24649    -0.927036    0.962334 
O  2.15112  -2.61188   6.61967  -0.726541    1.2449     -0.584551 
O  1.80043  -0.616813  7.3504   -0.0542786   0.386954    0.939576 
C  1.87642  -1.01345   4.10432   0.185505   -0.218035    2.07252  
C  1.27049  -0.795989  2.91305  -0.00247807 -0.171303   -0.595041 
C -1.13904   1.71683  -1.41385  -0.00701755 -0.850331    1.33897  
C -1.63517   1.77504  -2.66935  -0.488013   -0.885973   -1.06961  
H -2.57015   0.890176 -6.44218  -0.502575   -0.583017    0.422238 
H -2.81682  -0.806397 -5.75824   0.206499    0.828375    0.289671 
H -1.40213   0.296363 -5.36511   0.0183251  -0.573042    0.284706 
H -4.76305   1.04999  -5.44787  -0.560009    0.106423    0.19918  
H -5.18277   1.0189   -3.72563   0.508409   -0.151668    0.138423 
H -4.53579   2.47302  -4.4984    0.301614    0.438399    0.37328  
H -3.66404  -0.979072 -2.572     0.297828   -0.048128   -0.385309 
H -2.60269  -1.21198  -0.482018  0.189671   -0.385178    0.592517 
H -0.691076  1.43541   1.26769  -0.0943136   0.379448    0.0750479
H -0.393514 -1.48825   0.752624  0.0113737  -0.991257   -0.156131 
H -1.92601  -0.458347  3.98535  -0.218902   -0.254444   -0.284137 
H -0.801293 -0.78838   6.17367  -0.0275456   0.134841   -0.826564 
H  2.95437  -1.14382   4.15321  -0.224007   -0.0498606   0.111574 
H  1.91527  -0.773888  2.02119  -0.500029    0.0433531   0.407344 
H -0.507328  2.50837  -1.05052   0.20826    -0.00779338  0.109318 
H -1.20365   2.48536  -3.32802  -0.255882    0.74815    -0.577845 
36
Energy=-231.792426116 Properties=species:S:1:pos:R:3:forces:R:3
C -0.763948  2.2719     5.11787  -0.00692199 -0.338478    1.14213  
N -1.61601   1.13617    4.76085   1.44601     1.08735     1.50661  
C -2.54995   0.588931   5.6793   -1.66048     0.66286    -0.250777 
C -1.64583   0.743759   3.45636  -0.622293    0.0293403  -2.31315  
C -2.56921   1.36163    2.57775   0.350034   -1.66749    -0.151644 
C -2.60812   0.953813   1.24293   0.118607   -0.490857    0.493338 
C -1.78645  -0.0697759  0.764971  1.58979    -0.054148    0.606945 
C -1.62892  -0.434524  -0.636213 -0.644274   -0.0156603  -2.04791  
C -0.573678 -0.342319  -1.47818   1.39659     0.715242    0.420921 
C -0.308241 -0.378853  -2.93793  -2.25952    -1.59469     0.0793787
C  0.840849 -0.731446  -3.68557  -0.15468     1.03477     0.648922 
C  0.767279 -1.04101   -5.02714  -0.271981   -0.565883   -1.01803  
C -0.47419  -1.19332   -5.66114  -0.565813    0.946649    2.02239  
N -0.625822 -1.80512   -6.90776   1.10603    -0.0303559  -1.30659  
O  0.221147 -1.63422   -7.78779  -0.535318    0.0131777   0.915375 
O -1.58394  -2.52776   -7.02589  -0.735527   -0.377793   -0.277255 
C -1.63983  -0.815735  -4.92331   0.563906   -0.345188   -1.67437  
C -1.53153  -0.380605  -3.64561  -0.492255    0.191088    0.398851 
C -0.874326 -0.676692   1.66079  -0.620325    0.400338   -1.25481  
C -0.780832 -0.242144   2.93683  -0.318717    1.15796     0.928716 
H -1.13808   2.75947    6.05276  -0.25231    -0.00342826 -0.943929 
H -0.567066  3.03752    4.31967  -0.436524   -1.00252     0.636274 
H  0.156292  1.81977    5.48836   0.812937    0.336386   -0.373795 
H -3.5073    0.70365    5.14489  -0.502441   -0.505497    0.352888 
H -2.48659  -0.456616   6.01391   0.664208    0.142619   -0.34335  
H -2.66122   1.21766    6.55844   0.321597    0.0424457   0.173321 
H -3.36849   1.99725    2.93122   0.40766     0.250727    0.117945 
H -3.35832   1.41901    0.64774  -0.160224    0.16601    -0.72683  
H -2.55234  -0.779985  -1.06547  -0.576194    0.0423244  -0.350449 
H  0.35229  -0.0991765 -1.03024   1.037       0.423489    1.05907  
H  1.83023  -0.599742  -3.28232   0.0589205  -0.283179    0.408443 
H  1.6335   -1.33081   -5.64653  -0.307262    0.325959    0.675571 
H -2.61257  -0.854419  -5.40666   0.25597    -0.105793   -0.0080027
H -2.463    -0.0901299 -3.13606   0.663997   -0.118404   -0.194109 
H -0.246711 -1.48232    1.32217   0.122471   -0.00119081 -0.196495 
H  0.06318  -0.558652   3.49547   0.207321   -0.46818     0.844418 
36
Energy=-232.082970564 Properties=species:S:1:pos:R:3:forces:R:3
C -6.23967   0.70843    2.49712   -1.16389    0.102517   -0.393402 
N -5.94219   0.135189   1.18347    0.0164667  0.440249    1.33257  
C -6.91312   0.0379424  0.15593   -1.37928   -0.610364    0.275004 
C -4.63233  -0.0461411  0.854859   2.2925     0.8314     -0.742759 
C -3.93221   1.01322    0.22723    0.444374  -1.53027    -0.59942  
C -2.59267   0.825753  -0.119308  -0.73751   -0.290751    0.231089 
C -1.94068  -0.389146   0.104851  -0.0771611 -0.0340334   0.799931 
C -0.536434 -0.588318  -0.183524   1.44775    0.353024   -1.09107  
C  0.453532  0.32887   -0.0851228  0.225765   1.70395     0.185642 
C  1.83096   0.542537  -0.59183   -0.11416   -2.71324    -0.0057435
C  2.94132   1.22568   -0.0403571 -0.921825   0.569967   -0.545256 
C  4.22553   1.0074    -0.492221   0.929323  -0.724781    0.0273994
C  4.50233  -0.0314977 -1.39248   -2.21363    0.00365685  0.737141 
N  5.79977  -0.496915  -1.61955    1.13939   -0.353       0.572574 
O  6.60253  -0.620563  -0.691481  -0.992562   0.477608   -0.633452 
O  6.03656  -0.805662  -2.76094    0.477663  -0.388544   -0.896182 
C  3.38683  -0.711304  -1.97489    1.85101    0.409499   -0.424369 
C  2.12215  -0.384836  -1.61772   -0.590485  -0.262691   -0.211522 
C -2.66008  -1.43587    0.729061   1.24989    0.638137   -0.749228 
C -3.9356   -1.24145    1.13041   -0.881163   1.0772      0.473862 
H -6.81252   1.66497    2.40437    0.828897  -0.0679624  -0.10329  
H -5.37562   0.827654   3.20511   -0.799329  -0.292623   -1.14312  
H -7.01381   0.0557123  2.90109    0.1335    -0.342508    0.731587 
H -7.61055  -0.734757   0.51898   -0.511013   0.0880515  -0.231482 
H -7.50815   0.935344  -0.0671339  0.274708   0.176858    0.171649 
H -6.54171  -0.361915  -0.783617   0.538866   0.222218    0.116905 
H -4.4334    1.88737   -0.163251  -0.114775   0.00414235  0.465509 
H -2.13875   1.63951   -0.634283   0.666968   0.261913   -0.168564 
H -0.270828 -1.5303    -0.62898   -0.0936802 -0.48106    -0.0424583
H  0.211545  1.212      0.442817  -0.807427   1.02074     0.754205 
H  2.80733   2.06284    0.623003  -0.251291  -0.121012    0.384696 
H  5.12094   1.5086    -0.0860045 -0.830003  -0.0474884  -0.0612528
H  3.56185  -1.47448   -2.72874    0.138204   0.117668    0.221374 
H  1.30591  -0.933132  -2.11247    0.379562   0.411531    0.396957 
H -2.1867   -2.38819    0.892152   0.20469   -0.0574603   0.0893717
H -4.34978  -1.95939    1.79196   -0.760337  -0.592532    0.0751069
36
Energy=-232.031734966 Properties=species:S:1:pos:R:3:forces:R:3
C -6.04329     -2.00786   -2.18324   -0.927139  -0.5308      0.400178 
N -5.26389     -2.40912   -1.01069   -1.1116    -0.0412415  -1.69488  
C -5.6047      -3.56205   -0.261402  -0.85366   -0.259911    1.04165  
C -4.03884     -1.83959   -0.833243   2.34464    0.250963   -0.469391 
C -2.91123     -2.43912   -1.44593    0.338563   0.713079    1.54938  
C -1.65362     -1.86265   -1.25702   -0.353236   0.0964975   0.354072 
C -1.47779     -0.734673  -0.45199   -0.525592   1.19881     0.950065 
C -0.293351     0.0899659 -0.226255   1.59468    0.123069   -0.208025 
C  0.000503995  0.917865   0.802911  -0.714907   0.17049     1.08846  
C  1.03287      1.89835    1.19536    1.42392   -1.00445    -1.89416  
C  1.72634      2.02943    2.4224    -1.03121    0.511872   -0.166224 
C  2.89399      2.75582    2.52238    1.21213    0.0821563  -0.13742  
C  3.53588      3.24353    1.37499   -1.90912   -0.749669   -1.60755  
N  4.86514      3.67393    1.35794    0.381254   1.53752    -0.283752 
O  5.25115      4.47932    0.507434  -0.53154   -0.909756    0.430418 
O  5.55215      3.26719    2.26168    0.847618  -0.325948    0.608132 
C  2.8328       3.13897    0.133842   1.19125    1.03408     0.828502 
C  1.61878      2.54149    0.0816506 -0.568709  -0.291225   -0.623917 
C -2.61719     -0.154235   0.154383   0.872389  -0.422507   -0.361924 
C -3.84696     -0.663678  -0.0779042 -0.838402  -0.685108   -1.01688  
H -6.7174      -2.83978   -2.50761    0.945241   0.199269   -0.061195 
H -5.47633     -1.58932   -3.05813   -0.321937  -0.50415     1.0812   
H -6.77757     -1.30186   -1.79475   -0.0299072  0.783854   -0.414107 
H -6.24852     -3.18783    0.551446  -0.347694  -0.417053    0.217148 
H -6.16008     -4.35915   -0.776499   0.246404   0.366419   -0.27786  
H -4.76432     -4.01714    0.255544   0.408888   0.00720823 -0.288393 
H -2.95013     -3.42111   -1.89535   -0.306976   0.26072    -0.257331 
H -0.84143     -2.38968   -1.69977    0.721403   0.0808938  -0.23115  
H  0.460794    -0.0122637 -0.985936   0.344956  -0.0433673  -0.393543 
H -0.700887     0.935885   1.59343   -1.04146   -0.387828    0.947571 
H  1.27923      1.7192     3.35121   -0.104458  -0.45453    -0.0139843
H  3.47296      2.87661    3.45414   -0.684806  -0.21349    -0.386795 
H  3.26925      3.56869   -0.764052   0.0830759 -0.107422    0.261289 
H  1.12121      2.50584   -0.899579   0.126196  -0.130754    0.632597 
H -2.5047       0.701501   0.796775  -0.0522903  0.113386   -0.13338  
H -4.67855     -0.0673108  0.200341  -0.827966  -0.0510781   0.531193 
36
Energy=-232.145025688 Properties=species:S:1:pos:R:3:forces:R:3
C -1.2664     5.58762  -1.76618     0.228171  -0.565014  -0.392644  
N -1.36916    4.90983  -0.475743    0.680725   2.32549   -1.57951   
C -1.91762    5.63097   0.613132    0.290729   0.242625   1.40886   
C -1.16937    3.56576  -0.374974   -0.601001  -1.9732    -0.263605  
C -2.27794    2.6969   -0.525005    1.05353   -0.553043   1.18128   
C -2.07692    1.31979  -0.412133    0.144609   0.95021    0.259879  
C -0.820364   0.783958 -0.120116    0.520611  -0.0957753 -0.444314  
C -0.545207  -0.630154  0.00978957 -0.576478  -1.01309    0.391619  
C -1.49129   -1.59749   0.0211054  -1.58534   -0.28409    1.3718    
C -1.52253   -2.98587   0.557355    2.02082    0.105693  -1.46346   
C -2.48399   -3.91164   1.02877     0.248179   1.09572    0.436239  
C -2.18354   -5.24631   1.20035     0.144941  -0.974262  -0.486216  
C -0.966229  -5.77199   0.744043   -0.108399   2.04606   -0.307931  
N -0.745451  -7.14383   0.600511   -0.773156  -0.876701   0.128589  
O -1.66899   -7.94764   0.748807    0.562488   0.877902   0.0631474 
O  0.37467   -7.45589   0.280977    0.884377  -0.70963   -0.214398  
C  0.0217417 -4.84305   0.28942    -0.056711  -1.62938    0.595727  
C -0.24696   -3.51623   0.259193    0.508377   0.0513657 -0.0328673 
C  0.272684   1.6702    0.0303325  -0.668195  -1.27445   -0.182891  
C  0.1019     2.99907  -0.145059   -0.777131   0.916948  -0.789318  
H -0.591877   5.0458   -2.47553     0.0891149  0.464844   0.907864  
H -0.975013   6.66962  -1.68597    -0.267883  -1.15038    0.0425616 
H -2.22448    5.45718  -2.26977    -0.472136   0.646019  -0.180799  
H -1.11522    5.66942   1.36808    -0.0671095  0.389862   0.31936   
H -2.24975    6.66439   0.437423    0.200771  -0.542662  -0.477011  
H -2.72331    5.09838   1.11092    -0.48706   -0.173575  -0.098324  
H -3.29731    3.05543  -0.536259    0.194821   0.215768  -0.38826   
H -2.95719    0.725158 -0.482741   -0.22392   -0.571322  -0.165151  
H  0.46513   -0.949512  0.192908    0.331638   0.452405   0.330748  
H -2.46413   -1.2927   -0.257965   -1.10179    0.490927  -0.113821  
H -3.42382   -3.58043   1.43601    -0.2354     0.268514  -0.284133  
H -2.90265   -6.00466   1.55498     0.226052   0.779548  -0.100222  
H  1.00172   -5.20886  -0.00585504 -0.287089  -0.0883316  0.00413821
H  0.559199  -2.85092  -0.0859405  -0.59222   -0.47952    0.188029  
H  1.24579    1.28344   0.277494    0.115755  -0.146839  -0.0644662 
H  0.976151   3.58938  -0.253868    0.435299   0.781374   0.399504  
36
Energy=-232.352577316 Properties=species:S:1:pos:R:3:forces:R:3
C -4.90104   -3.30264  -2.97352  -1.10558    0.0832629  -0.305806  
N -4.97028   -2.02997  -2.25331  -0.0976654 -1.82607    -0.729782  
C -6.20979   -1.40223  -1.97707  -0.774551   0.846864   -0.741435  
C -3.85075   -1.61016  -1.59987   1.61955    0.0274378   1.9257    
C -3.64138   -2.03039  -0.263493  0.508094   1.5539     -0.476677  
C -2.49975   -1.59311   0.411085 -0.096034   0.433019   -0.506669  
C -1.5823    -0.725761 -0.186661 -0.511      0.126735   -1.01543   
C -0.337198  -0.177939  0.330555  0.514761   0.558567    1.48964   
C -0.201713   1.01524   0.954186 -0.217136  -1.82861    -0.525671  
C  1.00653    1.53233   1.51084   1.1205     0.635898    0.518264  
C  2.24971    0.860116  1.59046  -0.547825  -0.143135    0.664384  
C  3.35201    1.44001   2.18182   1.00786    0.820592   -0.360271  
C  3.33329    2.78817   2.56718  -2.09914   -0.638473   -1.30709   
N  4.50183    3.49795   2.85418   1.35271    0.524349   -0.343617  
O  5.45568    3.49955   2.07239  -1.14831   -0.46717     0.633753  
O  4.4699     4.13186   3.87951   0.224915   0.663631    0.752843  
C  2.07681    3.46948   2.51467   1.84517    0.096818    0.780904  
C  0.971279   2.835     2.05771  -1.07546   -0.148687   -0.54759   
C -1.81302   -0.314623 -1.52103   0.574335  -0.224056    1.27531   
C -2.87825   -0.786818 -2.20525  -1.02239   -1.26928    -0.124082  
H -5.79918   -3.93385  -2.75751   0.720856   0.130862    0.495499  
H -3.9567    -3.90108  -2.86324  -0.966639   0.94771     0.104683  
H -5.09694   -3.0332   -4.01157   0.579274  -0.276715   -0.598331  
H -6.34574   -0.67589  -2.79512  -0.571418   0.139212   -0.0938568 
H -7.10815   -2.0358   -1.95094   0.491806  -0.231167    0.0235887 
H -6.20296   -0.790488 -1.07912   0.265315  -0.23134     0.366589  
H -4.41121   -2.51768   0.31764   0.0794051 -0.296482   -0.364288  
H -2.4272    -1.90097   1.42765   0.505902  -0.0689577   0.559206  
H  0.554683  -0.771549  0.238485  0.119002  -0.34588    -0.279894  
H -1.09821    1.54691   1.12972  -0.598108   0.786393    0.0731537 
H  2.33337   -0.186809  1.35429  -0.119131  -0.048568   -0.313016  
H  4.34216    0.958499  2.25745  -0.805245  -0.0604629  -0.145867  
H  2.01048    4.49402   2.87144   0.16106   -0.196555   -0.0965653 
H  0.0312211  3.40767   2.05627   0.419284  -0.467781   -0.0789601 
H -1.13278    0.370686 -1.99561   0.205612   0.00712559 -0.00592803
H -2.88214   -0.641391 -3.25571  -0.559785   0.387014   -0.702691  
36
Energy=-231.697567293 Properties=species:S:1:pos:R:3:forces:R:3
C -5.16679  -3.95906   -1.63626    0.599641   0.195322  -0.297043 
N -5.12183  -2.56122   -1.21204   -1.20298   -0.727527  -1.01551  
C -6.31267  -1.82747   -0.970118  -1.68383   -1.23122   -0.0505895
C -3.9549   -1.98278   -0.811722   2.08408    0.227589   1.3054   
C -3.58366  -2.06609    0.552677   0.337858   1.31356   -0.924395 
C -2.39315  -1.46535    0.96666   -0.184682   0.292486  -0.601213 
C -1.58195  -0.756493   0.0773914 -0.676697  -0.0413457 -0.740975 
C -0.307931 -0.0876986  0.297624   1.47536    1.55236    1.23317  
C -0.141243  1.23178    0.546893  -0.947072   1.08103   -0.266292 
C  0.964722  2.21833    0.625854   1.48875   -2.10154    0.538155 
C  1.09884   3.44038    1.3275    -0.748746  -0.288019  -1.1298   
C  2.33072   4.01829    1.55008    1.2206    -0.0509636  0.618663 
C  3.51259   3.32727    1.24665   -2.26406   -1.736     -0.298919 
N  4.75436   3.7154     1.75582    1.39578    0.0557697  1.21663  
O  5.03351   3.56659    2.94785   -0.819412   0.168934  -1.27071  
O  5.52407   4.14276    0.931764   0.732184   0.348822  -0.39875  
C  3.38969   2.10413    0.515552   1.40191    1.49372    0.411755 
C  2.16805   1.6226     0.184988  -0.28763   -0.481112  -0.311655 
C -1.97382  -0.681788  -1.28043    0.74989    0.165775   1.24411  
C -3.08812  -1.31781   -1.70427   -0.920493  -1.27464    0.343149 
H -4.5808   -4.11241   -2.57691   -0.766112   0.32637    0.079819 
H -6.20491  -4.37566   -1.74028    1.12626    0.602943   0.158861 
H -4.56267  -4.53394   -0.934063  -0.358383  -0.377808   0.485135 
H -7.07075  -2.62751   -0.993376  -0.410096   0.456994   0.293778 
H -6.43155  -1.2933    -0.0163478  0.568464  -0.201129  -0.100106 
H -6.61165  -1.15695   -1.77111    0.300875   0.487945  -0.320496 
H -4.26514  -2.40832    1.31836    0.055642  -0.38414   -0.288257 
H -2.19735  -1.51831    2.01179    0.553879   0.0820226  0.493737 
H  0.584289 -0.687863   0.290883   0.16381   -0.476936  -0.180323 
H -1.02898   1.79592    0.651138  -1.45344    0.321132   0.104797 
H  0.240741  4.04875    1.55638   -0.309097  -0.236551   0.263762 
H  2.48387   4.96294    2.09976   -0.559498  -0.530781  -0.38382  
H  4.2875    1.57753    0.202514  -0.0970873  0.158324   0.181304 
H  2.13966   0.685136  -0.391222  -0.125025   0.589373   0.349985 
H -1.37747  -0.122804  -1.98008    0.204693   0.0183462 -0.0357046
H -3.21301  -1.42982   -2.7514    -0.645339   0.20089   -0.707641 
36
Energy=-231.655462125 Properties=species:S:1:pos:R:3:forces:R:3
C -2.25047    4.95667   3.0344     0.299365    -0.00675064  -0.276789 
N -2.82936    4.23448   1.90303   -0.3698       1.27548      2.28786  
C -3.93311    4.78749   1.20339    0.326533     0.224727    -1.53944  
C -2.2172     3.10928   1.43851    1.48678     -1.37097     -1.11198  
C -1.24953    3.23214   0.411448  -1.05236     -1.25409      0.125352 
C -0.628404   2.07919  -0.0728065 -0.604099    -0.184862     0.322277 
C -0.964056   0.810107  0.40477   -0.678274     0.467089     0.478489 
C -0.427886  -0.494145  0.0467365  0.600912    -1.58154     -1.71273  
C -0.910029  -1.2984   -0.928797  -1.5948      -0.229332    -0.300848 
C -0.751708  -2.7214   -1.33596    2.43982      0.431756     0.823947 
C -1.2328    -3.51581  -2.40422   -0.669823     0.653889     1.11614  
C -0.65321   -4.72404  -2.7287     1.09125     -0.816958    -0.399067 
C  0.547615  -5.128    -2.12767   -0.411393     2.87676      0.883825 
N  1.34157   -6.14852  -2.65714    1.63172     -0.815942    -0.739843 
O  2.28294   -5.90309  -3.41516   -1.30219      0.159597     0.875703 
O  1.06525   -7.25375  -2.26183   -0.109301    -0.902103    -0.010596 
C  1.02906   -4.34663  -1.0307     0.266471    -1.78818     -0.888992 
C  0.364789  -3.23411  -0.637511   0.0129818    0.202126     0.388059 
C -1.93668    0.709667  1.42787    1.07619     -0.370991    -0.966878 
C -2.49326    1.82427   1.95103    0.322602     1.50703      0.239401 
H -1.16088    4.74618   3.17654   -0.935524    -0.564211    -0.0218049
H -2.81161    4.82477   3.99866    0.481879     0.134478    -0.756218 
H -2.20864    6.00084   2.72379   -0.470808     0.383863     0.388029 
H -3.73953    4.49952   0.157029  -0.495915    -0.000297979 -0.0860364
H -4.96617    4.49201   1.43709    0.306614    -0.263894     0.503459 
H -3.88794    5.87303   1.19126   -0.0443991    0.301251     0.302227 
H -1.10569    4.14913  -0.141946   0.114285     0.118131     0.44907  
H  0.0496618  2.23324  -0.878993   0.555241    -0.3383      -0.361868 
H  0.436211  -0.853098  0.576635   0.136232     0.194646     0.578923 
H -1.69525   -0.895787 -1.51063   -1.006        0.844078    -0.5078   
H -2.17003   -3.29446  -2.88528    0.000849858  0.426468    -0.190459 
H -0.987519  -5.37094  -3.55799   -0.179058     0.675647     0.504218 
H  1.91883   -4.66918  -0.496246  -0.110137     0.00414362  -0.231965 
H  0.776475  -2.68411   0.222531  -0.335272    -0.392479    -0.586164 
H -2.22839   -0.258126  1.79649    0.106736    -0.179257     0.0512844
H -3.03077    1.71672   2.85885   -0.887305     0.178995     0.371202 
36
Energy=-231.731604905 Properties=species:S:1:pos:R:3:forces:R:3
C -6.34673   1.77979   -1.2453      -0.785617  -0.745349   0.0518556 
N -6.00168   0.724058  -0.293294     0.0841658  2.30094    0.219399  
C -6.96442  -0.0546687  0.40262     -1.57866   -0.859624  -1.33377   
C -4.69337   0.360216  -0.181379     2.20078   -1.01095   -0.625933  
C -4.1993   -0.677302  -1.0095       0.570698   0.153736   1.59224   
C -2.86141  -1.05834   -0.889232    -0.281788   0.140443   0.596083  
C -2.01257  -0.46747    0.0497351    0.0541135  1.55537    0.809936  
C -0.567352 -0.639667   0.147971     1.05574   -0.89761   -0.331307  
C  0.438856  0.243641   0.34358     -1.65814   -0.219925  -2.08509   
C  1.86592   0.0195848  0.0576582    0.899591  -0.89028    1.48671   
C  2.82042   0.302825  -0.948525    -1.32722   -0.608116  -0.00948132
C  4.14864  -0.0385463 -0.805934     1.14007    0.401055   0.648842  
C  4.6387   -0.518107   0.417284    -2.32272    0.634751   0.0696129 
N  6.00403  -0.564832   0.709109     1.20456    0.555439  -0.182183  
O  6.77889   0.280673   0.255522    -1.05034   -0.732259   0.0757567 
O  6.33491  -1.44747    1.46119      0.593421  -0.616656   0.622339  
C  3.68054  -0.831525   1.43187      2.00283   -0.377042  -0.464932  
C  2.36075  -0.616571   1.21857     -0.386056   0.0100221  0.291535  
C -2.52784   0.564104   0.870205     0.712835  -0.796952  -0.647477  
C -3.80163   0.987099   0.714134    -1.03552    0.0794047 -0.956015  
H -6.25669   1.44739   -2.30979      0.652188   0.14045    0.526832  
H -5.82344   2.76137   -1.088       -0.400009  -1.04309   -0.00674436
H -7.42957   1.87425   -1.16127     -0.0474682  0.622705   0.289434  
H -7.38713  -0.655153  -0.419577    -0.634112  -0.811076   0.377627  
H -6.6657   -0.753966   1.19691      0.619151   0.695376  -0.404352  
H -7.80748   0.526834   0.765494     0.0496449  0.429483   0.335242  
H -4.85048  -1.31135   -1.59409     -0.059877   0.444602  -0.180015  
H -2.56586  -1.87761   -1.50151      0.621834  -0.320446  -0.310192  
H -0.279365 -1.66521    0.000895345  0.334089  -0.427994  -0.552966  
H  0.144819  1.22938    0.586594    -0.0151583  1.12116   -0.0188512 
H  2.51721   0.63149   -1.92775     -0.279351   0.340526   0.0194281 
H  4.92847   0.171144  -1.55817     -0.804458  -0.0565932  0.205649  
H  4.0184   -1.27063    2.36696      0.110754   0.163082  -0.206335  
H  1.6718   -0.892414   2.03154      0.288231   0.206534  -0.547683  
H -1.90011   1.01924    1.61614      0.153129   0.0570661  0.00115759
H -4.06793   1.90289    1.17785     -0.681335   0.361806   0.643643  
36
Energy=-233.344867643 Properties=species:S:1:pos:R:3:forces:R:3
C  1.86296  -3.43319    3.47101  -0.637497    0.0648606 -0.115533 
N  1.63672  -1.99988    3.46863   0.318884   -1.50559    2.10331  
C  2.67989  -1.28557    4.15076   0.574554    1.18992   -0.284134 
C  0.900403 -1.38923    2.48018  -1.1204      0.703407  -0.820492 
C -0.526807 -1.34746    2.53857   1.5666      0.0695642 -0.0382214
C -1.26537  -0.74987    1.55504  -0.572842    0.0228247  0.0477836
C -0.654922 -0.0627527  0.502405 -0.0588377  -0.268442   0.156551 
C -1.36874   0.607223  -0.537269  0.0451585   0.595599  -0.66503  
C -2.67903   0.546502  -0.839064  0.107036   -0.166959   0.519977 
C -3.30189   1.20065   -1.94927  -1.18045    -0.406645  -0.209959 
C -2.68493   2.12277   -2.79262  -0.570862   -0.0351922 -0.497351 
C -3.35275   2.64906   -3.88202   0.274385    0.235552   0.0993301
C -4.67695   2.30663   -4.13076   0.291102   -0.287958   0.0259872
N -5.39861   2.86119   -5.21361  -0.554759    0.271436  -0.0318847
O -4.85771   3.7496    -5.84253  -0.0384022   0.0376639 -0.301503 
O -6.54071   2.46233   -5.41081   0.573934    0.16473   -0.0665355
C -5.30874   1.38266   -3.31917  -0.62244    -0.370508   0.861309 
C -4.65551   0.846257  -2.23052   0.762718    0.492949  -0.351623 
C  0.73625  -0.0926432  0.455785  0.307785    0.0981805 -0.261026 
C  1.49988  -0.736304   1.38963   0.0325707  -0.949146   0.481271 
H  2.55889  -3.68528    2.67391   0.420017   -0.313895  -0.0340195
H  0.915161 -3.87771    3.22077  -0.419323   -0.545822  -0.0634716
H  2.20589  -3.85137    4.44307  -0.214898    0.63293   -0.634352 
H  3.40764  -1.88306    4.76001  -0.95004     0.261457  -0.83878  
H  3.19918  -0.741151   3.35584   0.742652    0.256774   0.407818 
H  2.22924  -0.522231   4.80955   0.129436   -0.243834  -0.0260765
H -1.00408  -1.71499    3.41034  -0.308994   -0.58687    0.451425 
H -2.35267  -0.810103   1.62193   0.325872    0.196835  -0.0191774
H -0.754462  1.23972   -1.18495  -0.0142689  -0.284762   0.21319  
H -3.34318  -0.0543274 -0.226197  0.0830347  -0.0114007 -0.093077 
H -1.68264   2.42619   -2.62664   0.598098    0.162392   0.146241 
H -2.84732   3.35493   -4.5275   -0.120939   -0.0254786 -0.015537 
H -6.36156   1.15989   -3.48736   0.320631   -0.045128  -0.0918967
H -5.15566   0.140155  -1.59781  -0.0969649  -0.128219   0.137157 
H  1.25499   0.34263   -0.376323  0.0102094   0.264225  -0.313143 
H  2.55198  -0.926334   1.20775  -0.00276137  0.454551   0.121468 
36
Energy=-233.301051659 Properties=species:S:1:pos:R:3:forces:R:3
C  0.946604    1.94472   -4.9889     0.220002  -0.0237913   0.486401 
N  0.404035    2.65711   -3.84711    1.62048    1.20742    -0.461907 
C -0.0892692   3.96735   -4.17185   -1.32145    0.13822    -0.168439 
C -0.0950882   1.98862   -2.75346   -0.0347377 -0.796777    1.56152  
C  0.767266    1.52065   -1.7145    -1.01121    0.630976   -1.04708  
C  0.278857    0.847688  -0.628911   0.32847   -0.236888    0.408135 
C -1.0947      0.678582  -0.435103   0.558465  -0.356539   -0.41876  
C -1.65206    -0.0686203  0.650714  -0.861324   0.198502    0.772273 
C -1.13435    -1.0562     1.40457    0.118532   0.304836   -0.783069 
C -1.85158    -1.75296    2.43102    0.956955  -0.687508    0.909437 
C -3.21868    -1.67747    2.69085    0.130582  -0.463867    0.441241 
C -3.79031    -2.40984    3.71391   -0.220782   0.212023   -0.0787225
C -3.00167    -3.20127    4.54113    0.0835537 -0.0285778  -0.390919 
N -3.54857    -3.93054    5.62278    0.0265199  0.0613632   0.653331 
O -4.75816    -3.91487    5.7413    -0.157466  -0.230395    0.139036 
O -2.77779    -4.47427    6.40548   -0.446653   0.125848   -0.438668 
C -1.64492    -3.30651    4.29675    1.09741    0.266198    0.115121 
C -1.06004    -2.58498    3.27846   -0.97823    0.103037   -0.24057  
C -1.93367     1.1484    -1.442     -0.425041   0.0138324   0.0783191
C -1.47079     1.76825   -2.56939    0.788276  -0.107018   -0.815409 
H  0.145873    1.40054   -5.48482   -0.172167  -0.0397167  -0.493846 
H  1.62409     1.21499   -4.58019    0.477726  -0.448889   -0.0549041
H  1.50274     2.57886   -5.71413   -0.562567  -0.191426    0.719031 
H  0.655183    4.78182   -4.37246   -0.240427  -1.05373     0.213773 
H -0.702278    3.77918   -5.05885   -0.160936   0.871102   -0.402298 
H -0.778545    4.32136   -3.38487    0.418118  -0.0719301  -0.186364 
H  1.79288     1.78351   -1.75754    0.750174  -0.0982685  -0.245154 
H  0.993955    0.456516   0.0962983 -0.32056    0.187419   -0.0528096
H -2.65956     0.263412   0.918244   0.118747  -0.171484   -0.185023 
H -0.133518   -1.42081    1.19702   -0.0548942  0.0953303   0.0669101
H -3.85271    -1.07009    2.09648   -0.340062   0.368386   -0.419031 
H -4.85592    -2.34181    3.88773    0.0749272 -0.0631141   0.0723748
H -1.02522    -3.88494    4.98067   -0.220662   0.00425911 -0.246354 
H -0.00535776 -2.66123    3.10268    0.202658  -0.00050555 -0.027093 
H -2.98989     0.968186  -1.38834   -0.33559   -0.0929093   0.223698 
H -2.12201     1.92163   -3.42292   -0.106837   0.374588    0.295819 
36
Energy=-232.751371299 Properties=species:S:1:pos:R:3:forces:R:3
C -6.84483  -0.185193   1.08602    0.11975    0.293199   0.374578  
N -5.78577   0.637619   1.6429     0.389094   0.411297  -0.568351  
C -5.99422   1.18057    2.95892   -0.872888  -0.49637    0.709099  
C -4.48718   0.427605   1.24085    1.87562    0.0577214 -1.00147   
C -3.983     1.00417    0.0344298 -0.473785  -0.6168     1.43949   
C -2.69584   0.792296  -0.375727   0.371063   0.246133  -0.425111  
C -1.78562   0.0891365  0.417936  -0.356913   0.488826   0.320712  
C -0.403703 -0.10362    0.107699   1.26887   -0.533918  -0.609037  
C  0.257908  0.283445  -0.998686  -1.75738   -1.18876   -0.573284  
C  1.52935  -0.21501   -1.50365    1.87437    1.48463    1.09631   
C  1.95235  -1.40656   -2.0897    -0.15543    0.67588    0.244242  
C  3.28053  -1.60816   -2.41386    0.18081   -0.0809943 -0.125232  
C  4.23448  -0.64243   -2.11393   -0.56306    0.164443  -0.00975121
N  5.60945  -0.828662  -2.38924    0.814986  -0.4468     0.311018  
O  5.88549  -1.59759   -3.2892     0.19289    0.0531372 -0.0636411 
O  6.4317   -0.267682  -1.67399   -0.574959  -0.159477  -0.555505  
C  3.84065   0.555224  -1.54641    0.0311861  0.652962   0.796745  
C  2.51944   0.773012  -1.21993    0.201187  -0.926135  -0.757758  
C -2.27572  -0.459333   1.60006    0.157973  -0.271716   0.176483  
C -3.57401  -0.31866    2.00518   -1.09899   -0.168377  -0.482628  
H -7.23755   0.29115    0.190424   0.0396978 -0.17063   -0.321614  
H -7.61689  -0.144469   1.83489   -0.613961  -0.32314    0.130756  
H -6.59544  -1.25147    0.890506   0.186848   0.701675   0.108486  
H -5.21531   1.8263     3.44281   -0.479008  -0.705705  -1.11596   
H -6.92849   1.73589    2.82965    0.11345    0.417489   0.53553   
H -6.2195    0.345248   3.6454     0.134947   0.223861   0.391931  
H -4.60463   1.67744   -0.497676  -0.574156   0.160572  -0.530096  
H -2.39043   1.20305   -1.33922    0.034948  -0.0393554  0.350878  
H  0.169545 -0.692131   0.830136  -0.251735   0.0287097 -0.167897  
H -0.252597  0.880464  -1.74745   -0.118994   0.132812   0.0805805 
H  1.26018  -2.17704   -2.3165    -0.564876  -0.442858  -0.0626068 
H  3.58107  -2.5379    -2.87821    0.0590846  0.0769436  0.0448542 
H  4.59908   1.28457   -1.26502   -0.145305  -0.142577  -0.221007  
H  2.22294   1.69879   -0.768179  -0.0598855  0.154358   0.0959652 
H -1.64532  -1.08219    2.20472    0.397173  -0.0849651  0.139291  
H -3.97328  -0.932939   2.80479    0.21737    0.373927   0.244002  
36
Energy=-230.806980545 Properties=species:S:1:pos:R:3:forces:R:3
C -7.01403  -1.01638    0.221074   0.251685  -0.143694   -0.418476  
N -6.04516  -0.498332  -0.727703  -0.650021  -0.548142   -0.424973  
C -6.54218   0.516019  -1.61715   -0.240445   0.991124    0.515808  
C -4.70269  -0.528667  -0.429479   2.11777   -0.431376    0.118093  
C -3.9173   -1.69841   -0.668134  -0.975616   1.74139     0.273433  
C -2.58428  -1.73844   -0.365853   1.87245   -0.186422    0.218237  
C -1.90771  -0.604853   0.0924658  0.192429   3.36838    -0.0929169 
C -0.537379 -0.0256382  0.452343   1.60914   -3.96427     0.0186089 
C  0.443134  0.67562   -0.146377  -1.19314   -0.224119   -3.20685   
C  1.91254   0.565015  -0.16162   -0.0947364  0.264121    3.89959   
C  2.94586   0.373646  -1.07693   -0.894943   0.351934    0.434832  
C  4.26664   0.376859  -0.67034    0.299786  -0.0623215   0.233449  
C  4.59076   0.520751   0.673851  -0.940495  -0.10307    -0.356376  
N  5.9228    0.472208   1.14825    1.59868   -0.564867   -0.179509  
O  6.59944   1.46222    0.949741  -0.0323117 -0.120261    0.195298  
O  6.33711  -0.567322   1.64834   -0.574911   0.873901   -0.212359  
C  3.58657   0.727346   1.60147   -0.272806  -0.383091    0.851279  
C  2.26458   0.729908   1.21164    1.25075   -0.0946424  -0.724565  
C -2.67259   0.537899   0.31039   -1.25825    0.27995    -0.0138403 
C -4.01904   0.589323   0.0781754 -1.26275   -0.596257    0.399898  
H -6.53339  -1.7115     0.90593    0.08068    0.199667    0.0967115 
H -7.697    -1.58561   -0.385621  -0.76499   -0.362398   -0.00856413
H -7.5914   -0.246382   0.778852   0.495341  -0.181378   -0.174247  
H -6.78521   0.23986   -2.67663    0.288557  -0.287922    0.953393  
H -7.43992   0.858548  -1.09306   -0.311324   0.40128    -0.688456  
H -5.84664   1.37364   -1.63906   -0.15595   -0.286611   -0.228254  
H -4.37155  -2.51375   -1.16984   -0.363867  -0.667924    0.00844926
H -2.05437  -2.68151   -0.50769    0.0427922  0.293042   -0.061926  
H -0.229059 -0.679354   1.2736     0.718663   0.00572727  0.160809  
H  0.19927   1.35137   -0.959754  -0.762272  -0.118199   -0.470453  
H  2.741     0.239965  -2.10861   -0.259291  -0.0860139  -0.677986  
H  5.05053   0.237071  -1.40268   -0.0574895 -0.014241    0.0639077 
H  3.84336   0.785332   2.65837   -0.0224715  0.146332   -0.24161   
H  1.49026   0.877684   1.93804   -0.0285472  0.0293344   0.140433  
H -2.22309   1.41013    0.744105   0.177105   0.283917    0.00345417
H -4.61503   1.41067    0.460656   0.120798   0.197121   -0.404328  
36
Energy=-231.359930775 Properties=species:S:1:pos:R:3:forces:R:3
C -4.97342   4.06257    1.75708   -0.0390056 -0.165557   -0.330042 
N -4.40876   3.7261     0.462487  -2.07322    0.61632     0.762085 
C -4.1144    4.86901   -0.356637   1.12638    0.206615   -0.575509 
C -3.70176   2.55582    0.311928   0.73567   -1.67161    -0.558233 
C -4.36673   1.31565    0.0631431  1.03032    1.59851     0.017199 
C -3.67074   0.147157  -0.0787394  0.660663  -1.69485    -0.272319 
C -2.27347   0.129292  -0.090721   3.99917    1.63094     1.39467  
C -1.02334  -0.78505    0.0271408 -3.50968   -3.23445    -1.44525  
C  0.315471 -0.922215   0.0473044 -1.14579    2.0996      0.858126 
C  1.1228   -2.10502   -0.0969289  0.287743  -0.965304   -1.37418  
C  0.933084 -3.30787    0.580803   0.24603   -0.0288866  -0.586221 
C  1.62105  -4.44848    0.212733   0.250481  -0.106977    0.33329  
C  2.55855  -4.40694   -0.812928  -0.631791   0.166219    0.183042 
N  3.30537  -5.55277   -1.17396    0.672357  -0.36127    -0.55803  
O  3.64505  -6.30585   -0.282417  -0.192018  -0.12156    -0.0834325
O  3.62019  -5.67902   -2.35181   -0.200357   0.033596    0.645319 
C  2.75588  -3.23068   -1.51225    0.544374   0.726994   -0.21954  
C  2.07538  -2.0852    -1.15955   -0.536425  -0.367145    0.875484 
C -1.62781   1.34152    0.137448  -0.495173   1.6898      0.159261 
C -2.29743   2.51516    0.346395  -0.8318     0.704778    0.577084 
H -5.54116   3.21971    2.14499    0.20904   -0.126608    0.186916 
H -5.6766    4.8461     1.53308   -0.396202   0.424998    0.302796 
H -4.25316   4.43821    2.51702   -0.110638  -0.322887   -0.367693 
H -4.71588   5.80018   -0.186485   0.423544  -1.19025     0.192741 
H -3.05196   5.05835   -0.174161   0.170155   0.918429   -0.338085 
H -4.20445   4.59468   -1.42266   -0.124123   0.0619107   0.324968 
H -5.4139    1.33158   -0.0981334 -0.717299  -0.0601922   0.233919 
H -4.23862  -0.776601  -0.19915    0.203876   0.112267   -0.0494233
H -1.59753  -1.6954    -0.168905   0.921324  -1.28916     0.137938 
H  0.940073 -0.0579987  0.249041   0.0337591  0.33756    -0.26536  
H  0.242271 -3.37776    1.38211   -0.52716    0.102719    0.454434 
H  1.44732  -5.37232    0.748173   0.0854032  0.00802823 -0.0737323
H  3.52955  -3.19123   -2.2779    -0.318423  -0.0825397   0.0652807
H  2.24276  -1.17333   -1.69764    0.0140732  0.195925   -0.100541 
H -0.559102  1.37216    0.226269   0.142371   0.0795736  -0.0741859
H -1.77976   3.38546    0.734602   0.0923677  0.0744545  -0.432777 
36
Energy=-232.281276484 Properties=species:S:1:pos:R:3:forces:R:3
C -5.86622   1.95982   -2.65812   0.258077  -0.139574   0.0817913
N -5.63651   1.79399   -1.23429  -0.924092   1.11205   -0.412901 
C -6.80505   1.43653   -0.477    -0.256163   0.233877   0.366058 
C -4.39922   1.41681   -0.766399  1.86698   -0.0173556  0.670652 
C -3.34816   2.37055   -0.599838 -1.49692   -1.12486    0.206775 
C -2.11316   2.00104   -0.143598  0.938186  -0.0276364  0.400844 
C -1.85445   0.694321   0.278764  0.180576  -0.772148  -2.57194  
C -0.548784  0.0138411  0.468967  1.14305    0.792824   1.80653  
C  0.47641  -0.564831  -0.183528 -2.93893   -0.365472  -0.245431 
C  1.59971  -1.27598    0.401611  1.84501    1.38455    0.324317 
C  1.71242  -2.43847    1.16192   0.0842734  0.566548  -0.399864 
C  2.93616  -2.85188    1.65317   0.137871  -0.163687   0.0855791
C  4.07683  -2.08602    1.44113  -0.457619   0.0623376 -0.360349 
N  5.33871  -2.45341    1.96425   0.560007   0.041732   0.767332 
O  5.48271  -3.61981    2.27433   0.221276  -0.0297518 -0.0149157
O  6.1785   -1.57715    2.1354   -0.485132  -0.56026   -0.301269 
C  3.9967   -0.936161   0.677608  0.045854   1.02127   -0.102291 
C  2.78427  -0.511935   0.177945 -0.0971725 -1.12337    0.321747 
C -2.88493  -0.229858   0.128963 -0.0532198 -0.250015   0.0484264
C -4.10984   0.0958625 -0.383843 -0.689634   0.707638  -0.744266 
H -6.92314   2.17136   -2.80446   0.112095   0.289647  -0.100686 
H -5.67141   0.991637  -3.08617   0.119847  -0.520706  -0.91598  
H -5.23565   2.71265   -3.18061  -0.320349  -0.344945   0.710143 
H -7.21455   0.395494  -0.556791  0.491576   0.537257  -0.0880058
H -6.54176   1.66816    0.559806 -0.280031  -0.388059   0.0698301
H -7.60669   2.14121   -0.760844  0.1675    -0.353131   0.0914924
H -3.57115   3.39482   -0.754739 -0.0767817  0.63368   -0.453793 
H -1.33274   2.76233   -0.102492 -0.0940303 -0.29092    0.0620151
H -0.417414  0.151254   1.54634   0.602216  -0.599559   0.285675 
H  0.41177  -0.717271  -1.25604  -0.0174644  0.254741  -0.138463 
H  0.863578 -3.04082    1.36401  -0.651692  -0.285791   0.0872039
H  2.99823  -3.7641     2.23142   0.0765701  0.078177  -0.012273 
H  4.8825   -0.313215   0.560802 -0.146484  -0.262556  -0.0672334
H  2.7271    0.387525  -0.402366 -0.0307139  0.172893  -0.0915942
H -2.71481  -1.26485    0.35438   0.238946  -0.298105   0.140982 
H -4.80514  -0.678488  -0.688909 -0.0734781  0.0286855  0.493859 
36
Energy=-232.245031557 Properties=species:S:1:pos:R:3:forces:R:3
C -4.00665   -3.57844   3.62524   0.0617801  -0.101582   -0.2192   
N -3.40277   -3.71924   2.31217   1.27164    -0.251374    0.354921 
C -3.8654    -4.80608   1.49155  -1.20182    -0.0613974   0.154164 
C -2.85996   -2.61794   1.69202   1.35318     1.38212    -0.754641 
C -1.54236   -2.1642    2.00847  -1.61587    -0.501492   -0.469403 
C -0.999946  -1.06499   1.40229   0.797448    0.572075   -0.415685 
C -1.66826   -0.39812   0.372014 -0.371746   -0.811586   -1.05151  
C -1.2025     0.627119 -0.54184   1.05898     1.66659     0.474343 
C  0.0680058  0.883282 -0.904929  1.03276    -0.47382     2.5527   
C  0.731493   2.13159  -1.29842  -1.6579      0.25973    -2.8131   
C  1.54807    3.0962   -0.711146 -0.337438   -0.698715   -0.343208 
C  1.98688    4.19131  -1.43084   0.11062     0.149664   -0.0891838
C  1.57924    4.3805   -2.74638  -0.104999   -0.539404    0.228588 
N  1.96835    5.51009  -3.50383  -0.114957    1.01386    -0.109234 
O  3.05944    5.98308  -3.25247   0.0502767   0.110434   -0.146156 
O  1.17157    5.98184  -4.30691   0.543016   -0.52463     0.377931 
C  0.781597   3.4316   -3.35868  -0.928974   -0.173231   -0.472681 
C  0.338035   2.33227  -2.65558   0.862181    0.935741    0.363419 
C -2.94613   -0.851294  0.055625 -0.531668    0.0253125   0.178796 
C -3.54043   -1.90774   0.688245 -0.268347   -0.315231    1.16956  
H -3.67081   -4.40378   4.24913   0.170481    0.0562854   0.370017 
H -5.05842   -3.72032   3.4458   -0.912436    0.162673    0.435452 
H -3.86299   -2.60538   4.14474   0.26838    -0.689023   -0.729036 
H -3.1242    -5.48188   0.989818 -0.204434    0.901798    0.739273 
H -4.48323   -5.36935   2.19791   0.11237    -0.591047   -0.487665 
H -4.55083   -4.41714   0.717805  0.17337    -0.276813   -0.110025 
H -0.953495  -2.75215   2.66451   0.237792   -0.193387    0.739461 
H -0.0170499 -0.728383  1.73533  -0.178015   -0.0441619  -0.286835 
H -1.93876    1.39709  -0.790728  0.0730407  -0.220142    0.0729121
H  0.842847   0.152459 -0.697047 -0.128476   -0.445362    0.357439 
H  1.86541    3.00041   0.295983  0.120667   -0.163587    0.697563 
H  2.6291     4.92007  -0.954593 -0.0620865  -0.00346182 -0.0813274
H  0.422274   3.61269  -4.37083   0.244393   -0.057196    0.166181 
H -0.290846   1.60701  -3.13262  -0.0954655  -0.0938368  -0.096292 
H -3.53966   -0.32349  -0.665559 -0.00617346  0.201102   -0.355861 
H -4.60278   -2.09374   0.574507  0.178445   -0.206901   -0.401679 
36
Energy=-230.765767619 Properties=species:S:1:pos:R:3:forces:R:3
C -3.16084   -2.47449      4.91875  -0.106647    0.336969   -0.0420596
N -3.16876   -1.13564      4.35669  -1.60616    -0.788545    0.644386 
C -3.01285   -0.0790116    5.31782   1.1068      0.690347   -0.0235221
C -2.7808    -0.949114     3.05026   0.0542262   0.437252   -1.93574  
C -3.69566   -1.14739      1.97054   1.28858     0.538005    1.31328  
C -3.31429   -0.972334     0.669066  0.263315    0.17153    -1.89405  
C -2.04382   -0.491265     0.341492  4.14281     1.17449     0.960565 
C -1.02521   -0.180352    -0.789277 -4.04492    -1.12684    -2.86699  
C -0.0762922  0.667634    -1.22758  -1.3965      1.84448     2.38858  
C  0.203409   1.20801     -2.56329   0.873603   -3.0856     -1.24118  
C -0.0267691  2.38651     -3.27063   0.245299   -0.571043    0.558105 
C  0.399968   2.52723     -4.57748   0.00382387  0.0620594  -0.107275 
C  1.0253     1.47277     -5.23298   0.0450954   0.0231654   0.557595 
N  1.43736    1.56585     -6.58298  -0.234802   -0.166051   -0.823676 
O  1.46384    2.67823     -7.07214   0.165479   -0.00595763 -0.184702 
O  1.67631    0.529682    -7.1926    0.0186753   0.646317    0.410205 
C  1.27992    0.297569    -4.55061  -0.126541   -1.06003     0.102423 
C  0.863472   0.142519    -3.24594  -0.0229274   1.06631    -0.809085 
C -1.159     -0.285009     1.39647  -0.108353   -0.1142      1.77597  
C -1.49088   -0.512436     2.70323  -0.412443   -0.862946    1.01356  
H -3.9788    -3.05359      4.4959    0.121128   -0.269086   -0.213448 
H -3.38697   -2.31337      5.95868  -0.0267039  -0.328978    0.51719  
H -2.20145   -3.03278      4.84617  -0.373864    0.394666   -0.196658 
H -3.70904   -0.0621879    6.19694   0.426114   -0.452258   -1.00337  
H -1.97621   -0.19322      5.64991   0.144094    0.564379    0.891188 
H -3.07381    0.90267      4.81547  -0.158178   -0.432883    0.125895 
H -4.7095    -1.34976      2.20295  -0.574914   -0.46188     0.111537 
H -4.03842   -1.20472     -0.113201  0.183127    0.172123    0.0593582
H -1.54383   -0.761164    -1.55776   0.441125    0.270624   -1.28696  
H  0.482564   1.26289     -0.512706 -0.144769    0.200251    0.562495 
H -0.518299   3.20772     -2.81435  -0.366981    0.476695    0.417772 
H  0.218469   3.45655     -5.10073   0.0193702  -0.103205   -0.0223513
H  1.72112   -0.542423    -5.08548   0.0608361   0.291793    0.109187 
H  1.05264   -0.776096    -2.72689   0.029228   -0.157501    0.0432744
H -0.143807  -0.000569531  1.1979    0.158161    0.164398    0.0559218
H -0.724239  -0.553948     3.46916  -0.0861766   0.461142    0.0325861
36
Energy=-231.428498516 Properties=species:S:1:pos:R:3:forces:R:3
C -7.02077   0.882442  -0.65878    0.232546  -0.329841   -0.0108205
N -5.77143   1.39969   -1.18685   -1.77092   -0.0471143  -0.845665 
C -5.84847   2.77544   -1.59372    0.75987    0.617816   -0.246731 
C -4.5678    0.855955  -0.802536   1.57693   -0.971433    0.0698439
C -4.06821  -0.338747  -1.40684   -0.639774   1.68163     0.828863 
C -2.87677  -0.889568  -1.02347    1.5515    -0.669756    0.209404 
C -2.04516  -0.253215  -0.0981039  0.951528   2.35044     0.443497 
C -0.653617 -0.304194   0.497554   0.982732  -3.52398    -1.01435  
C  0.57647   0.0357059  0.0697833 -0.982045   1.91121    -0.88778  
C  1.95304  -0.359834   0.363169  -0.466259  -2.55126     1.40116  
C  2.94915   0.262005   1.11367   -0.416221  -0.490029   -0.329771 
C  4.06402  -0.437367   1.53522    0.476959  -0.108382   -0.161833 
C  4.24021  -1.76828    1.17433   -0.745731   0.597793   -0.385057 
N  5.39091  -2.51075    1.52982    1.6463    -0.048998    0.468812 
O  5.43399  -2.91831    2.67413    0.0434807 -0.125004   -0.198493 
O  6.29587  -2.63075    0.711887  -0.969781  -0.00385874  0.486001 
C  3.26067  -2.41432    0.4431     0.0469738 -0.335994   -0.961588 
C  2.14143  -1.73173    0.0176638  0.429445   0.789317    0.616316 
C -2.52789   0.918484   0.478538  -0.859022   0.40419     0.0952892
C -3.74334   1.45916    0.162553  -1.39148   -0.305446    0.0188944
H -7.79719   1.61871   -0.854486  -0.105143  -0.319285   -0.186707 
H -6.88068   0.840864   0.407612  -0.360331  -0.358779    0.855533 
H -7.33075  -0.124412  -1.01589    0.3585     0.63197    -0.0445404
H -6.69639   3.39422   -1.19882    0.753134  -0.752935   -0.0580058
H -4.88693   3.20761   -1.29942   -0.223453   0.520396   -0.0800876
H -5.88352   2.81305   -2.69696   -0.187803   0.136271    0.155111 
H -4.60099  -0.746593  -2.227     -0.529832  -0.486503   -0.283592 
H -2.58201  -1.83856   -1.47385    0.122617   0.28265     0.0551111
H -0.698947 -1.09065    1.2567     0.383329   0.140343    0.327888 
H  0.688435  0.818319  -0.673638  -0.702784   0.214605   -0.527039 
H  2.86349   1.28119    1.39315   -0.209297   0.655056    0.20523  
H  4.81754   0.0660045  2.12614   -0.0219337 -0.0543343  -0.0407683
H  3.42981  -3.44012    0.118331  -0.122872   0.18686     0.203139 
H  1.39198  -2.23533   -0.560055  -0.174134  -0.076002   -0.0483476
H -1.97168   1.40182    1.25827    0.301693   0.155108    0.148364 
H -4.17963   2.23702    0.77957    0.261279   0.283289   -0.277271 
36
Energy=-231.60034444 Properties=species:S:1:pos:R:3:forces:R:3
C -3.34544  -1.51286   5.18026   -0.126957     0.170503   -0.425754  
N -3.6569   -0.451956  4.24015   -0.594668     0.00921685 -0.19424   
C -3.99084   0.82228   4.81898   -0.000659896  0.233798    1.03474   
C -3.13974  -0.452683  2.96554    0.230656    -0.404472   -1.87049   
C -3.73878  -1.22591   1.92373    0.694052     1.27218     1.05503   
C -3.22472  -1.23819   0.656648   0.334633    -0.207412   -1.66186   
C -2.15385  -0.415213  0.297815   4.21084      1.19114     1.08471   
C -1.05581  -0.239349 -0.778908  -4.13843     -1.8083     -2.09032   
C  0.131089  0.260551 -1.17006   -1.48155      0.390502    1.65045   
C  0.522323  0.453773 -2.53952    1.65752     -0.690003   -0.252815  
C -0.288118  0.66467  -3.65347    0.491384    -0.0276627  -0.0708017 
C  0.257613  0.794884 -4.91639   -0.238055    -0.0608463  -0.0711289 
C  1.62835   0.66664  -5.10939   -0.206408     0.282865    0.311101  
N  2.21053   0.753603 -6.39562    0.428189    -0.37731    -0.377392  
O  1.45235   0.814691 -7.34368    0.0844137    0.158804   -0.218365  
O  3.43191   0.696839 -6.4815    -0.615312     0.166042   -0.047096  
C  2.45742   0.472308 -4.02015    0.627035    -0.521097    0.730369  
C  1.92906   0.343409 -2.75372   -0.791943     0.465624   -0.54382   
C -1.58116   0.348188  1.31156   -0.331319     0.411982    1.58908   
C -2.03266   0.332955  2.60206   -0.351902    -0.427706    1.02329   
H -3.01923  -1.05507   6.11151   -0.14102     -0.134886    0.268274  
H -2.4984   -2.03059   4.76429    0.344069    -0.563208   -0.0431003 
H -4.15722  -2.25065   5.36476    0.223174     0.640243   -0.141688  
H -4.05453   1.74377   4.18288    0.128864    -1.35833     0.142434  
H -4.95487   0.615131  5.29404   -0.208002     0.641238    0.0783474 
H -3.27562   1.02094   5.63676   -0.073296     0.415739   -0.0571805 
H -4.64945  -1.7265    2.13095   -0.392183    -0.608174    0.214934  
H -3.68572  -1.90073  -0.0774017  0.145956     0.1873      0.0403203 
H -1.69298  -0.642638 -1.57153    0.770858    -0.0180038  -1.33961   
H  0.813517  0.663964 -0.42895    0.146309    -0.136755   -0.0452369 
H -1.34029   0.748328 -3.55277   -0.665372     0.0482485   0.211108  
H -0.392782  0.96909  -5.76315    0.117906    -0.00791796 -0.00277902
H  3.5232    0.319067 -4.18437   -0.257447     0.192626    0.0120644 
H  2.57656   0.179886 -1.91524    0.117475    -0.0671127   0.156588  
H -0.702516  0.931068  1.11356    0.10366      0.153699   -0.0452068 
H -1.43748   0.761256  3.40108   -0.242466     0.387447   -0.103952  
36
Energy=-233.923232175 Properties=species:S:1:pos:R:3:forces:R:3
C  6.80465   1.12982  -0.423826  -0.855289   -0.192004   0.298333  
N  6.10081  -0.135226 -0.269258   0.79474     0.363159   0.195887  
C  6.87267  -1.23256   0.23769    0.181596   -0.855331  -0.404525  
C  4.75153  -0.174174 -0.173867  -0.898353    0.760588   0.322243  
C  3.9968    0.984614  0.114057  -0.543402   -0.287437  -0.0436134 
C  2.61479   0.928321  0.166183   0.250997   -0.326753   0.152178  
C  1.91027  -0.262656 -0.0413349 -0.124264   -0.731238  -0.436403  
C  0.469811 -0.426842 -0.0447945  0.0181107   1.46881    0.139852  
C -0.450353  0.58041   0.0287304  0.864425   -0.383644  -0.0739401 
C -1.87327   0.407894  0.0857428  0.327765    0.591497  -0.0437033 
C -2.50213  -0.819522  0.19798   -0.383855   -0.403352   0.0291389 
C -3.87236  -0.926643  0.262363   0.0450829   0.165539   0.28009   
C -4.66123   0.22415   0.25424    0.890528    0.176093  -0.303674  
N -6.06964   0.1354    0.262254  -0.191443   -0.687742   0.534879  
O -6.5798   -0.945066  0.546007   0.228975    0.491373  -0.250738  
O -6.69127   1.14554   0.0188474 -0.434489    0.308041  -0.132063  
C -4.03334   1.48471   0.165229  -0.488569   -0.591204  -0.085187  
C -2.67176   1.56019   0.0719881  0.065028    0.411581   0.118879  
C  2.67856  -1.41558  -0.326476  -0.600594    0.381813   0.0472949 
C  4.03884  -1.36642  -0.35587    0.222165    0.155124  -0.155841  
H  7.50282   1.0849   -1.24096    0.303596   -0.189706  -0.407889  
H  7.35675   1.41004   0.47716   -0.113122    0.0336091  0.0816916 
H  6.03497   1.87317  -0.650972   0.598497    0.058466  -0.0772071 
H  6.26915  -1.89463   0.879628   0.121803    0.258626  -0.286218  
H  7.2916   -1.83889  -0.594778  -0.123147    0.18293    0.370308  
H  7.70142  -0.871923  0.83739    0.180377    0.143077   0.0738438 
H  4.49834   1.91891   0.333924  -0.290508   -0.110761   0.0108615 
H  2.0488    1.79067   0.443922  -0.0520704   0.457261   0.0321746 
H  0.131154 -1.43498  -0.138598  -0.104719   -0.399063   0.035805  
H -0.112251  1.62027   0.0348746 -0.0524556  -0.401863   0.0603759 
H -1.91125  -1.70791   0.247852   0.153229   -0.35678   -0.018762  
H -4.31838  -1.89485   0.385119  -0.259721   -0.132423  -0.0991288 
H -4.67193   2.34781   0.161052  -0.00532436  0.245973  -0.00386076
H -2.17331   2.52489   0.0205485 -0.210581   -0.130575  -0.0306948 
H  2.17144  -2.34224  -0.575815   0.0889068   0.102078   0.185073  
H  4.57246  -2.24862  -0.606722   0.396083   -0.575759  -0.115461  
36
Energy=-232.210683878 Properties=species:S:1:pos:R:3:forces:R:3
C  7.03091   -1.11125    0.237311  -0.384379    0.681646  -0.697277 
N  6.04144   -0.138551   0.678573   1.33125    -0.153338   0.73191  
C  6.53555    1.16147    1.02893    0.347667    0.573041  -0.105394 
C  4.73159   -0.294005   0.376398  -0.754166   -0.531784  -0.820496 
C  4.30737   -1.17487   -0.643122  -0.356962    0.148659   0.436721 
C  2.9596    -1.34792   -0.90661   -1.08648     0.390067   0.0855102
C  1.96873   -0.656389  -0.201063  -0.88057     3.33387    1.71881  
C  0.472198  -0.409492  -0.131742  -0.354734   -1.64321   -2.2585   
C -0.427903   0.618115  -0.154206   1.88205     1.69884    0.722887 
C -1.88154    0.701905  -0.154714   0.723393   -2.74025   -0.54759  
C -2.78107    1.73012    0.0649076  0.494339    0.313115   0.0734322
C -4.13809    1.54362   -0.064922   0.0292698  -0.253246  -0.318845 
C -4.63457    0.302557  -0.464884   1.02338    -0.163064   0.090675 
N -6.0247     0.0822046 -0.569967  -0.203444   -0.840004  -0.0683627
O -6.40685   -1.02083   -0.951359   0.142608    0.618443   0.105933 
O -6.75832    0.982683  -0.227927  -0.409582    0.268728  -0.0204513
C -3.7282    -0.749225  -0.716703  -0.688271    0.313727   0.140366 
C -2.38702   -0.544446  -0.550492  -0.808742   -0.539847  -0.246894 
C  2.40767    0.22392    0.815409   0.727644   -0.139413  -0.0288696
C  3.73362    0.412052   1.06055    0.382849   -0.244373   0.227083 
H  6.85696   -2.07909    0.673413  -0.245073   -0.397992   0.235771 
H  8.05009   -0.805813   0.48852   -0.339691    0.114876  -0.076454 
H  6.90526   -1.17938   -0.847183   0.65312    -0.282675  -0.115274 
H  7.58701    1.12768    1.35745   -0.435844   -0.133453  -0.184737 
H  6.46154    1.85457    0.162742   0.102916   -0.173908   0.324729 
H  5.95778    1.58364    1.84409   -0.0309921   0.12104    0.124589 
H  5.03775   -1.69302   -1.25209   -0.308583   -0.0535955  0.133525 
H  2.6425    -1.96694   -1.71741    0.0124452  -0.380681  -0.390857 
H  0.124282  -1.40895   -0.272685  -1.18899    -0.713089   0.176522 
H -0.0698475  1.64987   -0.100123   0.71084    -0.134854   0.0342918
H -2.41537    2.69778    0.330914   0.175009    0.443271   0.180415 
H -4.799      2.37655    0.0795085 -0.234083    0.0480683  0.115197 
H -4.14618   -1.68989   -1.02196    0.00841193 -0.229536  -0.0859186
H -1.67594   -1.34017   -0.757731  -0.50131     0.146798   0.0254102
H  1.67252    0.717732   1.4429     0.277656    0.0714045 -0.194156 
H  4.0156     1.05671    1.8548     0.187042    0.462718   0.476294 
36
Energy=-231.944595704 Properties=species:S:1:pos:R:3:forces:R:3
C  4.53419   1.24603   4.72379  -0.974035    0.438721   0.126936 
N  3.3043    0.546395  4.38039   0.771973   -0.687088   0.742629 
C  2.48049   0.121909  5.47495  -0.570076   -0.453942   0.128975 
C  2.76174   0.66519   3.14642  -0.0929091   0.769085  -0.959942 
C  3.13531   1.70958   2.27177  -0.371628   -0.358892  -0.161413 
C  2.59687   1.78688   0.998994 -0.865252   -0.175622  -0.773473 
C  1.65782   0.861209  0.530863 -1.70579    -4.21534    0.396845 
C  0.931236  0.390998 -0.720005  0.692774    2.39155   -1.22634  
C  0.34789  -0.696409 -1.30645   1.49654    -1.17959    2.02529  
C -0.117528 -0.964167 -2.65749  -0.500912    2.57254    0.203529 
C -0.056277 -2.07283  -3.48316   0.179759   -0.169517   0.634476 
C -0.600224 -2.06401  -4.74697  -0.332012    0.423756  -0.161539 
C -1.26784  -0.929337 -5.20905   0.737635    0.26964    1.1796   
N -1.79315  -0.870971 -6.51762   0.236163   -0.498818  -1.13431  
O -1.0295   -1.11035  -7.44913  -0.450014    0.10551    0.682045 
O -2.97203  -0.62439  -6.64206  -0.176139    0.285186  -0.0352401
C -1.36032   0.200838 -4.36921  -0.211269   -0.565344  -0.857948 
C -0.784424  0.174981 -3.12986  -0.358557    0.352434  -0.453326 
C  1.29116  -0.17791   1.41778   0.634579    0.170634   0.884743 
C  1.80294  -0.242332  2.67777   0.204834   -0.0469623  0.242392 
H  5.28859   1.11849   3.96763   0.168198   -0.153582  -0.410687 
H  4.95037   0.908106  5.67653  -0.327619   -0.0078298 -0.149207 
H  4.25635   2.30266   4.77773   0.534134    0.289942   0.344528 
H  1.88344   0.953381  5.88342   0.00907997 -0.0625306 -0.102857 
H  1.78491  -0.683922  5.15408   0.45449     0.586212   0.317622 
H  3.08836  -0.265493  6.28547   0.166489   -0.115624   0.0577647
H  3.81872   2.48015   2.60635  -0.0703557  -0.165088  -0.214204 
H  2.83338   2.61051   0.361166  0.362188    0.397528  -0.257351 
H  0.942456  1.32115  -1.24396  -0.200187    0.375523  -1.77133  
H  0.252993 -1.62774  -0.741418  0.478696    0.03349    0.276108 
H  0.41446  -2.96387  -3.12919   0.256594   -0.392393   0.147933 
H -0.562424 -2.95658  -5.34137   0.0711415  -0.0803598 -0.240901 
H -1.8806    1.05562  -4.75831  -0.115426    0.247921   0.0532022
H -0.862795  1.03173  -2.46534  -0.0367866  -0.15065   -0.335286 
H  0.629788 -0.964386  1.06838   0.132275    0.293622   0.390915 
H  1.52469  -1.05815   3.2966   -0.228573   -0.524118   0.409817 
36
Energy=-232.581228416 Properties=species:S:1:pos:R:3:forces:R:3
C  5.96163   -2.37865   -2.58225     0.24016     1.01293     -0.0363914 
N  5.58933   -1.3432    -1.62854     0.483531   -0.586693    -0.00656616
C  6.5514    -0.309197  -1.37913     0.703935    0.00450186  -0.114006  
C  4.28852   -1.1272    -1.32456    -1.22826    -0.143628    -0.421987  
C  3.24667   -1.6162    -2.14353    -0.178839    0.218677     0.561374  
C  1.9231    -1.41791   -1.79043    -0.783096    0.54609      0.616876  
C  1.55806   -0.718784  -0.63465     0.988298    2.83526      2.60521   
C  0.369254  -0.178413   0.142144   -1.31339    -1.18822     -2.40569   
C -0.0890118  0.977818   0.707639    1.73399    -0.869592    -1.18056   
C -1.4134     1.20484    1.21097     0.365802    0.0553722    0.518824  
C -2.46021    0.313938   1.05249    -0.386297   -0.201896     0.0262498 
C -3.70234    0.554332   1.59331    -0.00659034  0.222821     0.202059  
C -3.91854    1.70233    2.35623     1.12779    -0.000140297 -0.383479  
N -5.19778    1.98034    2.8837     -0.255841    0.617362     0.90059   
O -5.2727     2.42547    4.02581     0.14076    -0.236877    -0.692835  
O -6.14597    1.80507    2.1514     -0.310347   -0.257196    -0.09147   
C -2.85386    2.60839    2.5477     -0.885276   -0.433628     0.0599096 
C -1.63866    2.35951    1.97355     0.385065    0.199158     0.0143149 
C  2.61126   -0.232804   0.174928    0.618386   -0.270487    -0.413793  
C  3.91326   -0.407565  -0.182705    0.364824   -0.378517     0.0192713 
H  5.13925   -3.03892   -2.79415    -0.151688   -0.191031     0.114485  
H  6.80154   -2.98601   -2.23472     0.0215013   0.290166     0.106459  
H  6.22935   -1.83627   -3.49367     0.26544    -0.429285    -0.35412   
H  7.33739   -0.637213  -0.679646   -0.0860908  -0.0375796   -0.225198  
H  7.03733    0.0114926 -2.32632    -0.17189    -0.189906     0.378345  
H  6.07224    0.559006  -0.939626   -0.0690097   0.0575562   -0.0792837 
H  3.47776   -2.11775   -3.0751     -0.256346    0.0941697    0.183933  
H  1.13694   -1.73431   -2.4408     -0.263049   -0.270568    -0.394812  
H -0.306169  -0.993805   0.00515486 -1.36892    -0.299259     0.532662  
H  0.571978   1.84667    0.769631   -0.0487003  -0.305424    -0.0131452 
H -2.30019   -0.590138   0.506692    0.00786646 -0.313858    -0.225432  
H -4.47672   -0.179356   1.47729    -0.291378   -0.00951427  -0.0446254 
H -3.05708    3.48077    3.13966     0.114237    0.203345     0.119414  
H -0.804532   3.03955    2.12697    -0.251723   -0.0199112   -0.00956339
H  2.376      0.242287   1.12202     0.196878    0.0408568   -0.291235  
H  4.67027   -0.0551605  0.47204     0.548267    0.234951     0.424213  
36
Energy=-233.039254727 Properties=species:S:1:pos:R:3:forces:R:3
C  4.06346  -0.637783    -4.91631  -0.746873   -0.593061     0.115894 
N  2.72113  -0.164542    -4.60964   0.433625    0.222311    -1.08463  
C  1.83515   0.00114763  -5.72522  -0.717525   -0.00458313  -0.209413 
C  2.20798  -0.286695    -3.36348   0.138416   -0.795959     1.22607  
C  2.77637  -1.16277     -2.4123   -0.486305    0.235584     0.0428596
C  2.25897  -1.24042     -1.13085  -0.706968    0.279759     0.276533 
C  1.15455  -0.482057    -0.727135  0.489128    2.12902     -0.615993 
C  0.593562 -0.171146     0.605171  0.771095   -0.387799     1.75756  
C  1.03274   0.56387      1.66985   0.234922   -0.0313335   -2.68804  
C  0.477662  0.666237     2.99502  -0.225855   -0.794171     0.474399 
C -0.853897  0.913462     3.27864  -0.192403   -0.0563465   -0.0307288
C -1.34124   0.860213     4.56426   0.111124   -0.224858     0.254437 
C -0.493003  0.511918     5.61587   0.554105    0.301973    -1.00352  
N -0.955662  0.505408     6.94908  -0.971898   -0.160297     0.200862 
O -2.13411   0.785165     7.15204   0.722114   -0.0864396   -0.08705  
O -0.166027  0.191346     7.81158   0.116266    0.0165736    0.403347 
C  0.86225   0.232645     5.33934  -0.755949    0.286536     0.416523 
C  1.32627   0.322706     4.05681   0.41504     0.000146442 -0.216286 
C  0.594027  0.389232    -1.6902    0.157163   -0.428323     0.611377 
C  1.08778   0.450096    -2.95754   0.371866   -0.0817856   -0.340023 
H  4.81517  -0.000113892 -4.48565   0.256136    0.355891     0.296367 
H  4.24451  -0.693884    -5.99297  -0.257175   -0.00298128   0.232811 
H  4.13256  -1.6303      -4.46167   0.537775   -0.122577    -0.455087 
H  1.99137  -0.775448    -6.49148  -0.0350725   0.0597077    0.281009 
H  0.774922 -0.0427986   -5.39336   0.680925   -0.0763607   -0.235873 
H  1.99521   0.961309    -6.20376   0.00746362  0.341314    -0.20144  
H  3.59916  -1.80887     -2.69223  -0.124742    0.150252     0.290752 
H  2.65044  -1.94694     -0.431779  0.394596   -0.218819     0.284286 
H -0.280277 -0.77466      0.714721 -0.756399   -0.249699     0.624669 
H  1.87267   1.25191      1.54037   0.197395   -0.548115    -0.145555 
H -1.52591   1.1404       2.48005  -0.241841    0.12089     -0.349528 
H -2.38772   1.02343      4.73652  -0.16565     0.135274     0.220999 
H  1.4852   -0.031217     6.17304   0.228818   -0.0828877    0.0604415
H  2.36359   0.0933636    3.82632  -0.17575     0.0554858    0.135343 
H -0.210334  1.0564      -1.39706   0.043747   -0.185328    -0.0739136
H  0.656841  1.14234     -3.63653  -0.301312    0.44101     -0.469456 
36
Energy=-232.920396356 Properties=species:S:1:pos:R:3:forces:R:3
C  2.99906   -2.17134  -5.13994  -0.019188  -0.115158   0.631602  
N  3.5914    -1.57673  -3.95017   0.329839  -0.197948  -1.17956   
C  4.85083   -0.911546 -4.11834   0.804108  -0.17338   -0.26036   
C  2.81879   -1.27154  -2.88195  -1.34332    0.348725   0.479504  
C  1.41142   -1.2042   -2.98232   0.355428  -0.12042    0.47696   
C  0.6395    -0.93034  -1.86653   0.161452   0.574788   0.970465  
C  1.20653   -0.691951 -0.609751  1.83024    1.31333    0.180249  
C  0.755294  -0.1996    0.727575 -2.17298    0.7301    -0.367953  
C  0.446931   1.03323   1.22928   1.56739   -1.54483   -1.75197   
C -0.114454   1.30533   2.52501  -0.697554   0.226915   0.118387  
C  0.323509   0.810168  3.74058   0.0711509 -0.224553   0.0142048 
C -0.332977   1.09445   4.9159   -0.123902   0.387615   0.0501063 
C -1.448      1.93308   4.9046    0.309762  -0.118127  -1.11269   
N -2.15446    2.20726   6.09531  -0.824395   0.466042  -0.00904883
O -3.03485    3.06279   6.06106   0.559419  -0.432255   0.0688827 
O -1.88044    1.54247   7.06948   0.0607027 -0.0265982  0.403454  
C -1.89215    2.46601   3.67583   0.0630538 -0.21142    0.866932  
C -1.23901    2.14253   2.51951   0.049841   0.361327  -0.284267  
C  2.61678   -0.760312 -0.524102 -0.571893  -0.224191  -0.03254   
C  3.3785    -1.00734  -1.62519   0.083771  -0.4339    -0.427284  
H  3.62147   -1.99486  -5.99938   0.228476   0.0435785 -0.253804  
H  2.00116   -1.78295  -5.36008   0.212337  -0.133421  -0.0659649 
H  2.95909   -3.24632  -4.94148  -0.291811  -0.0666368 -0.304655  
H  5.57231   -1.19249  -3.334    -0.156873  -0.0599967 -0.287441  
H  5.29647   -1.15515  -5.10739  -0.270551   0.0601727  0.712781  
H  4.72256    0.164264 -4.06629   0.0358051  0.427419  -0.011534  
H  0.928699  -1.32931  -3.94363  -0.0924725 -0.053292   0.390269  
H -0.419205  -0.819332 -1.9557   -0.481659  -0.051076  -0.169892  
H  0.436476  -1.07084   1.25589  -0.125908  -0.314138   1.02562   
H  0.691341   1.92776   0.649858 -0.218519  -0.319503  -0.0536832 
H  1.20011    0.200739  3.77245   0.335027  -0.298457  -0.0291258 
H  0.0604378  0.719743  5.84123  -0.0968779 -0.0869718  0.255509  
H -2.75323    3.10665   3.7055   -0.162022   0.132875  -0.126059  
H -1.55912    2.55952   1.56799  -0.0563094 -0.0914945  0.226631  
H  3.09423   -0.664441  0.445897 -0.0373633  0.188732  -0.18497   
H  4.43035   -1.08246  -1.50722   0.685796   0.036145   0.0412436 
36
Energy=-233.489789937 Properties=species:S:1:pos:R:3:forces:R:3
C  4.91989   0.420023   4.3394     0.525911   -0.364561   -0.743208  
N  4.9941    0.967048   2.99204    0.247002    0.426049    0.82166   
C  6.29034   1.36499    2.52478    0.670011    0.283823    0.344244  
C  4.01061   0.726371   2.09426   -0.923324   -0.793283   -0.235678  
C  3.078    -0.317933   2.28125   -0.148096    0.157838   -0.324853  
C  2.05589  -0.519037   1.36983    0.318873    0.197944   -0.232954  
C  1.9099    0.276473   0.228032   0.0885891   0.812337   -0.00635659
C  0.834975  0.209249  -0.743688  -1.45413    -1.35963     0.33401   
C -0.367257 -0.418725  -0.579526   0.321682    0.35075     1.85717   
C -1.52414  -0.636711  -1.43029    1.42228     0.487915   -1.6793    
C -2.82426  -0.181354  -1.3001     0.0255401  -0.0169375   0.395374  
C -3.7492   -0.33747   -2.3067     0.139777   -0.116782   -0.258445  
C -3.37299  -0.933571  -3.51079    0.74724    -0.227332    0.811981  
N -4.31479  -1.1559    -4.538     -0.834296    0.454031    0.0871785 
O -5.50537  -1.03551   -4.26192    0.642273   -0.114187   -0.143256  
O -3.88875  -1.42062   -5.64003   -0.00750881 -0.220859   -0.402061  
C -2.04394  -1.38082   -3.66812   -0.907168    0.0205733  -0.16424   
C -1.15389  -1.24027   -2.64032    0.148205   -0.0656727  -0.478946  
C  2.8519    1.31693    0.0521503 -0.671894   -0.455913   -0.210287  
C  3.87095   1.50175    0.935904   0.075394    0.0088987   0.344414  
H  3.91115   0.417437   4.71306   -0.399063    0.116354   -0.00765429
H  5.54101   0.974809   5.04759    0.0223283  -0.00149272 -0.347131  
H  5.26982  -0.612166   4.24619    0.105556   -0.211331    0.625865  
H  6.43894   2.45446    2.59988    0.0222634  -0.166998    0.120767  
H  7.09075   0.861392   3.10948   -0.484579    0.276245   -0.269063  
H  6.41856   1.09447    1.48224    0.0162268  -0.116365   -0.1707    
H  3.17998  -0.993425   3.12154   -0.10779     0.129286   -0.127969  
H  1.38861  -1.34595    1.47975   -0.257471   -0.319207    0.241093  
H  1.04278   0.701568  -1.66795   -0.0242441   0.235755   -0.471184  
H -0.623219 -0.847612   0.393198   0.539974    0.215642    0.237192  
H -3.11761   0.314879  -0.400903  -0.106053    0.227315    0.400858  
H -4.73691   0.0620019 -2.1791    -0.256891   -0.0583787  -0.0747149 
H -1.79074  -1.83492   -4.6075     0.167137   -0.109062   -0.15496   
H -0.122349 -1.56413   -2.75349   -0.266432    0.00937375 -0.0618306 
H  2.7284    2.00974   -0.774165   0.103175   -0.189269    0.0401342 
H  4.5342    2.31551    0.781536   0.499503    0.49713    -0.097149  
36
Energy=-232.154345288 Properties=species:S:1:pos:R:3:forces:R:3
C -4.56629   1.47131   -0.15919    0.4009    -0.463014   0.782038  
N -3.28442   1.9308     0.356037  -0.806016   0.818119  -0.0641051 
C -3.3307    2.89996    1.41221   -0.0929595  1.00247   -0.0463759 
C -2.1591    1.20107    0.176278   0.358129  -1.21781   -0.198512  
C -2.21229  -0.160779  -0.195004   0.672159   0.280792  -0.0642225 
C -1.0474   -0.875862  -0.413022   1.15      -0.147615   0.13587   
C  0.218714 -0.300087  -0.260436   2.46217    3.15765    1.59461   
C  1.71628  -0.568548  -0.327686  -1.09908   -2.85766   -0.426801  
C  2.89778  -0.247371   0.278599  -2.49443    0.321422   0.344159  
C  4.17544  -0.868478   0.0667551  0.236635   0.47903   -0.593173  
C  4.33684  -2.15586   -0.414083  -0.0169547 -0.154512  -0.119657  
C  5.58193  -2.67735   -0.680452   0.482046   0.298026  -0.163742  
C  6.71899  -1.88844   -0.503219  -1.50251    0.678074   0.387461  
N  8.00396  -2.42773   -0.726305   1.33555   -0.0465609 -1.01317   
O  8.46372  -2.39317   -1.86455   -0.516597  -0.089756   0.870717  
O  8.59338  -2.85856    0.239623   0.0182747 -0.0842531  0.0450759 
C  6.56895  -0.565065  -0.0370208  0.531839  -1.06513   -0.200662  
C  5.32228  -0.0828106  0.248509  -0.284197   0.331691   0.176572  
C  0.257248  1.06348    0.113763  -0.988579   0.294565   0.0216294 
C -0.887234  1.76192    0.350388  -0.310166   0.192016  -0.25015   
H -4.69018   1.73209   -1.19544    0.0794139  0.154672  -0.526407  
H -5.40817   1.89106    0.397737   0.294896  -0.110014   0.0583418 
H -4.54618   0.381767  -0.0641    -0.746687   0.211458  -0.0617842 
H -2.34509   3.35989    1.59022   -0.51799   -0.157386  -0.146928  
H -4.0565    3.7082     1.17532    0.448804  -0.416748   0.0360392 
H -3.64089   2.43524    2.34192   -0.172043  -0.143768   0.394062  
H -3.16722  -0.66532   -0.274549   0.410853  -0.112484  -0.14539   
H -1.0876   -1.92027   -0.633744  -0.20313   -0.494304  -0.181804  
H  1.69213  -1.37696   -1.02461    1.24251   -0.868661  -0.738671  
H  2.91288   0.519114   1.05829   -0.0899389 -0.0333192 -0.282999  
H  3.47418  -2.75907   -0.595244  -0.329036  -0.247625  -0.00453726
H  5.66088  -3.6676    -1.08615    0.14168   -0.244248   0.0256899 
H  7.46568   0.0120133  0.087929   0.061241   0.279828   0.0693961 
H  5.18994   0.9402     0.591573   0.155683  -0.189524  -0.0449322 
H  1.2144    1.57288    0.162817  -0.383153  -0.0310898  0.158405  
H -0.810969  2.79129    0.596365   0.0706847  0.675668   0.173954  
36
Energy=-232.42803371 Properties=species:S:1:pos:R:3:forces:R:3
C  4.23145   -0.702393  -4.85024  -0.653222   0.106045    0.710474  
N  3.49297    0.404924  -4.26019   0.662491  -0.0273109  -0.845048  
C  3.2856     1.5466    -5.10311  -0.434568   0.543243   -0.125611  
C  2.68473    0.209297  -3.19265  -0.886197  -0.982434    0.7234    
C  2.26236   -1.08377   -2.81202  -0.250481   0.502419    0.0966622 
C  1.46894   -1.26274   -1.69206  -0.605658   0.526329    0.637512  
C  1.0378    -0.188301  -0.906227  2.04385    2.27111     0.769003  
C  0.45584   -0.0332658  0.459472 -0.495259  -1.66903     1.25459   
C  0.919178   0.113311   1.73638   1.84261   -0.99226    -2.39695   
C  0.280456  -0.148292   3.01111  -1.84115    1.30809    -0.327882  
C  0.506301  -1.10719    3.98277   0.459144   0.0618394  -0.533091  
C -0.269906  -1.18478    5.11619  -0.204026   0.644974    0.336095  
C -1.29055   -0.256719   5.3252    0.793481   0.0614608  -1.34526   
N -2.12794   -0.356435   6.45679  -0.0987936  0.366291    1.43397   
O -1.62501   -0.224761   7.5694   -0.232077  -0.294478   -0.886882  
O -3.30869   -0.530831   6.25316  -0.153659   0.00766539 -0.0147268 
C -1.51724    0.74262    4.35509  -0.359364  -0.698623    0.972025  
C -0.750498   0.777623   3.22409  -0.21241    0.216963    0.144808  
C  1.46624    1.10094   -1.30008  -0.0289968 -0.546322    0.0470975 
C  2.22797    1.28065   -2.41413   0.328226  -0.14438    -0.387299  
H  5.15909   -0.360165  -5.27395   0.3569     0.32727    -0.117508  
H  3.66676   -1.20845   -5.63773  -0.0956497 -0.104246   -0.00712551
H  4.44595   -1.39013   -4.0271    0.13883   -0.0443643  -0.349788  
H  2.98341    1.25403   -6.1218   -0.0295956 -0.0619924   0.211203  
H  2.49795    2.20786   -4.68064   0.477195  -0.506507   -0.380207  
H  4.19656    2.12849   -5.19299   0.296057   0.19854    -0.0281904 
H  2.52622   -1.94178   -3.41781  -0.0946076  0.0989401   0.209081  
H  1.10005   -2.23318   -1.44046   0.0753198 -0.53863     0.126011  
H -0.587279  -0.195426   0.299994 -1.05201   -0.354513    0.714642  
H  1.96939    0.368149   1.90302   0.13917   -0.352864   -0.458053  
H  1.31034   -1.79924    3.85848   0.300889  -0.355193   -0.114214  
H -0.0385436 -1.92082    5.86194  -0.111332  -0.184535    0.150114  
H -2.31115    1.43887    4.54926  -0.134647   0.226984   -0.0941535 
H -0.902126   1.55222    2.47658  -0.100369  -0.166035    0.234591  
H  1.2251     1.954     -0.673832 -0.0442656 -0.11276    -0.190112  
H  2.55364    2.26202   -2.6524    0.204168   0.66831    -0.169175  
36
Energy=-232.794074726 Properties=species:S:1:pos:R:3:forces:R:3
C  4.17324   1.22325   -4.91468   0.492309    0.761086   0.379189 
N  4.32518   1.45992   -3.48588   0.188648    0.13945   -0.921852 
C  5.10708   2.59328   -3.08459   0.645052    0.0044068  0.602104 
C  3.4427    0.920688  -2.61316  -1.39778    -0.592388   0.260125 
C  2.18838   0.429564  -3.03834   0.322038   -0.170649   0.543185 
C  1.31905  -0.154932  -2.13364  -0.216177    0.159933   1.09007  
C  1.62659  -0.268931  -0.773395  1.04196     1.69965    1.12767  
C  0.905496 -0.640558   0.479081 -2.29263    -0.27062   -0.947403 
C -0.045269 -0.0143464  1.23444   1.20032     0.0360087 -1.97313  
C -0.852487 -0.614023   2.25879   0.35966     0.321989   0.701655 
C -0.99324  -1.98036    2.42589  -0.00773083 -0.187421   0.042273 
C -1.72673  -2.5102     3.46244  -0.0267985   0.184503   0.597827 
C -2.31841  -1.66319    4.40009   0.613084    0.934259  -1.20212  
N -3.10914  -2.17444    5.45143  -1.29145    -0.470563   0.480624 
O -4.32139  -1.9864     5.39425   0.962163    0.0813917  0.0510359
O -2.55231  -2.80481    6.32242   0.0555974  -0.0610623  0.0647549
C -2.16314  -0.267958   4.25733  -0.525779   -0.988447   0.23266  
C -1.45447   0.231964   3.20084   0.178466    0.376117  -0.203731 
C  2.88476   0.228923  -0.361107 -0.402426   -0.444767  -0.241535 
C  3.73132   0.824278  -1.24571   0.327407   -0.0956916 -0.529623 
H  3.13888   1.10758   -5.18649  -0.231177    0.077369  -0.284292 
H  4.71444   0.33879   -5.261     0.123363    0.0715929  0.176254 
H  4.56882   2.12682   -5.38759  -0.0586098  -0.370031  -0.419176 
H  4.60696   3.17501   -2.29331   0.096698   -0.27831   -0.154613 
H  6.10254   2.27264   -2.70725  -0.341534    0.216146  -0.117648 
H  5.26801   3.26295   -3.92254   0.0645424   0.0852246 -0.12098  
H  1.88258   0.542051  -4.07111  -0.123902   -0.256808   0.329396 
H  0.346905 -0.470226  -2.44453  -0.385608   -0.173785  -0.290938 
H  1.06929  -1.68714    0.61198   0.0871715  -0.657995   0.722219 
H -0.280984  1.03598    1.04235   0.258831   -0.260896  -0.0262145
H -0.511863 -2.64389    1.74116   0.0924499  -0.272147  -0.278936 
H -1.78107  -3.57577    3.57659  -0.185698   -0.2148     0.0641024
H -2.63267   0.352652   4.99702  -0.0144106   0.279225   0.0548208
H -1.31177   1.3037     3.08785  -0.109591   -0.190039   0.109519 
H  3.19968   0.0871032  0.667852 -0.11897     0.207805  -0.10602  
H  4.6784    1.153     -0.897989  0.620508    0.320265   0.188732 
36
Energy=-232.893683917 Properties=species:S:1:pos:R:3:forces:R:3
C  4.65347  -4.21853   1.77911   -1.64735     0.719259    1.73804  
N  4.78819  -3.23749   0.754689   2.93563    -1.15171     1.01671  
C  5.83168  -3.56836  -0.180299  -0.477406   -0.351261   -0.874216 
C  3.74278  -2.42853   0.449535  -2.06187     1.66914    -1.24023  
C  3.60928  -1.13369   1.01191    1.52314    -0.973842   -0.200426 
C  2.59972  -0.293673  0.681392   0.00270021  0.550758   -0.442489 
C  1.6192   -0.636455 -0.237836  -0.194345   -0.683937   -0.016247 
C  0.509634  0.222332 -0.524501  -0.761396    0.702735   -0.146887 
C  0.295121  1.45776   0.0128765  0.00921706 -0.76819    -0.257666 
C -0.852712  2.30922  -0.175278   0.028775   -0.42384    -1.02881  
C -1.85921   2.00703  -1.10628   -0.522486   -0.0102306  -0.389664 
C -2.89253   2.89411  -1.34771   -0.644425   -1.22847    -0.36015  
C -2.99442   4.05283  -0.626092   0.471264    0.290246    0.621851 
N -4.09932   4.93659  -0.833114   1.4968      0.37974     0.850329 
O -4.98814   4.55138  -1.52777   -1.28707    -0.16759    -0.776173 
O -4.01399   6.02228  -0.290316  -0.460602    0.156008   -0.0991432
C -2.00865   4.36945   0.312793   0.0876073  -0.370727   -0.638503 
C -0.925848  3.53501   0.484938  -0.00180374  0.366109    0.557333 
C  1.70727  -1.91693  -0.801449   0.671372   -0.120449    0.155861 
C  2.76779  -2.76878  -0.526786   0.0754242   0.742793    1.52744  
H  3.65447  -4.64845   1.75705   -0.288241   -0.74267    -0.36268  
H  4.60169  -3.66806   2.7232     0.396476    0.00336617  0.590113 
H  5.39284  -4.99327   1.88766    0.271962    0.097916   -0.530461 
H  6.59297  -4.30178   0.133253  -0.498728    0.631414    0.514603 
H  5.3361   -4.02662  -1.0115    -0.0791703  -0.546984   -1.28421  
H  6.30194  -2.67998  -0.546054   0.49507     0.631193   -0.101355 
H  4.44783  -0.727412  1.56531   -0.164699   -0.304638    0.390575 
H  2.64114   0.721824  1.00061   -0.00776788  0.396974    0.487835 
H -0.216205 -0.218618 -1.22276    0.225551    0.355279    0.368864 
H  1.02912   1.89884   0.667307   0.144342   -0.138225    0.134687 
H -1.89117   1.09268  -1.69546    0.347726    0.163916    0.342724 
H -3.72895   2.63752  -2.0108     0.579441    0.0952003   0.0785249
H -2.13589   5.29761   0.799481   0.186889    0.696613    0.635241 
H -0.123423  3.8019    1.17714   -0.368694   -0.0218679  -0.183493 
H  0.971656 -2.25094  -1.49443   -0.479988   -0.0878896  -0.393586 
H  2.77886  -3.77349  -0.862543  -0.00334457 -0.556139   -0.684343 
36
Energy=-232.156405224 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86817  -1.02514  -0.687553    0.0649418  1.14807   -1.99426   
N  6.12163  -0.144514  0.157204    2.16876   -0.416577   0.81302   
C  6.81779   1.05467   0.548497   -1.05186    0.28799    0.0814034 
C  4.76975  -0.257584  0.152455   -3.09378    0.361421   0.172006  
C  4.08766  -1.12051   1.04733     1.61271    0.927873   0.114171  
C  2.73698  -1.2093    1.09056    -1.52632    0.136938   0.223202  
C  1.91642  -0.457675  0.262519   -0.365818   1.35317   -2.76437   
C  0.483928 -0.514731 -0.120415   -0.660928  -0.805281   2.26604   
C -0.430675  0.497128 -0.146997    1.24196   -0.952356  -0.0614988 
C -1.86356   0.357006 -0.0691661  -0.194758  -0.656384  -1.09378   
C -2.54032  -0.827606 -0.400555   -0.143752  -0.337693  -0.0105165 
C -3.92251  -0.87556  -0.41424    -0.0650591 -1.1774     0.263238  
C -4.65786   0.213228 -0.0301373   0.722294   0.821144   0.00788184
N -6.08626   0.148621 -0.00349609  0.24034   -0.0958253  1.41121   
O -6.67949   0.338691 -1.0198     -0.662843   0.0722743 -0.889948  
O -6.56615  -0.08207   1.09063    -0.201159   0.0403958 -0.306621  
C -4.0047    1.4003    0.312996   -0.108551  -0.709029  -0.440438  
C -2.63159   1.48081   0.232467   -0.0108716  0.409027   0.325691  
C  2.55553   0.393736 -0.649441    1.4844     0.279198   0.491839  
C  3.93445   0.548867 -0.666996    0.282367  -1.49372    0.538501  
H  7.76597  -0.478865 -0.968346    0.562573  -0.28696    0.302097  
H  6.33234  -1.01143  -1.64135    -0.209655  -0.683074  -0.472505  
H  7.10859  -2.04884  -0.457526   -0.203914  -0.197831   0.849633  
H  7.05419   1.82835  -0.200706    0.0238202 -0.505944  -0.395709  
H  6.15286   1.53452   1.23705    -0.382957   0.536435   0.641464  
H  7.69742   0.78803   1.09558     0.702139  -0.165236   0.151513  
H  4.65251  -1.56836   1.85656     0.115924  -0.314863  -0.359185  
H  2.27499  -1.74017   1.8903     -0.252688  -0.646206   0.316523  
H  0.157841 -1.56343  -0.0680413  -0.388804   0.455918  -0.0184419 
H -0.104176  1.5204   -0.235985    0.280422   0.126282   0.37571   
H -2.04534  -1.75699  -0.675211    0.224279   0.461396   0.0984921 
H -4.46466  -1.81359  -0.591165    0.434826   0.378723  -0.209613  
H -4.64089   2.20605   0.559065   -0.172912   0.931242   0.316032  
H -2.11681   2.4208    0.446216   -0.293413  -0.304897  -0.0237438 
H  1.9836    0.978673 -1.33037    -0.337416   0.235802  -0.331838  
H  4.42469   1.10376  -1.42467     0.165699   0.785986  -0.387197  
36
Energy=-232.197561638 Properties=species:S:1:pos:R:3:forces:R:3
C  0.857492   5.44621   1.22198   -1.83416    1.40732   -0.108209 
N  0.93808    4.92498  -0.105687  -0.653864   2.0065     1.12046  
C  1.60208    5.78256  -1.05252    0.977735  -0.516936   0.0200741
C  0.893508   3.5736   -0.216124   0.520889  -3.246     -1.01984  
C -0.311385   2.8859   -0.50937    0.631609   1.80538   -0.630379 
C -0.365341   1.54252  -0.672156   0.0231284 -1.11098   -0.740495 
C  0.758279   0.736019 -0.567528   2.00142   -0.436129   3.0252   
C  0.75852   -0.720624 -0.268397  -0.625863  -0.538051  -1.73413  
C  1.48511   -1.60919   0.468881  -1.29425    2.23969   -0.899799 
C  1.41077   -3.04512   0.326282  -0.528352  -0.661854   0.544282 
C  0.243535  -3.82034   0.41416   -0.276986   0.0666254 -0.0871967
C  0.305913  -5.20192   0.397417  -1.15371   -0.106572  -0.434519 
C  1.50371   -5.83975   0.218009   1.03582    0.432795  -0.0955824
N  1.58374   -7.26578   0.143391  -1.42316    0.735853   0.678532 
O  2.45615   -7.74697  -0.511051   1.00744   -0.725734  -0.548626 
O  0.705596  -7.85977   0.740613   0.176962  -0.375947  -0.101763 
C  2.67749   -5.0875    0.118718  -0.671549   0.0507122  0.271356 
C  2.62982   -3.71534   0.234021   0.527352  -0.149515  -0.186592 
C  1.96557    1.37842  -0.259641  -0.173349   1.09359   -0.119296 
C  2.05629    2.75905  -0.1527    -1.55159    0.0662127  0.324329 
H  0.0312621  5.0122    1.7808     0.18441   -0.712329   0.148134 
H  0.461518   6.45135   1.04898    0.270599   0.522506   0.346855 
H  1.72782    5.53658   1.84892    0.730192  -0.389546   0.0499189
H  1.98897    6.75376  -0.702027  -0.652932  -0.493369   0.331836 
H  2.46942    5.24082  -1.36989    0.99048   -0.256677  -0.678386 
H  0.984462   5.91952  -1.91503   -0.565456   0.315046  -0.555334 
H -1.17265    3.46955  -0.812804  -0.0505966  0.0707187  0.501912 
H -1.25464    1.09948  -1.05649   -0.73577   -0.301417   0.178485 
H  0.0592083 -1.07278  -1.04027    0.0701128 -1.01555    0.491366 
H  2.1406    -1.25782   1.24892    0.319547   0.147059  -0.106355 
H -0.758052  -3.40654   0.513069   0.444672   0.334589  -0.0350837
H -0.601616  -5.81943   0.38302    0.339995   0.412625   0.283062 
H  3.56412   -5.65236   0.0220245  0.957133  -0.152435  -0.151653 
H  3.54848   -3.12385   0.212242  -0.290032  -0.298653  -0.0285558
H  2.85978    0.813576 -0.140233   0.398851  -0.410139   0.0790065
H  2.93869    3.23631   0.187752   0.873267   0.190616  -0.133017 
36
Energy=-232.310455913 Properties=species:S:1:pos:R:3:forces:R:3
C  0.613049   4.36411  -3.88746    1.07474   -2.03551   -0.781338   
N  0.155396   4.06168  -2.57135    0.286489   3.33669   -0.863517   
C -1.02254    4.81063  -2.21889   -0.778879  -0.748386   0.000580986
C  0.513731   2.8993   -1.97062    0.270404  -2.52117    1.59059    
C  1.64959    2.81225  -1.12626   -1.20947    1.516     -0.566334   
C  1.99396    1.67345  -0.47925   -0.0589479 -1.20004    1.10306    
C  1.25701    0.503724 -0.591346  -1.64037   -0.218726  -1.46294    
C  1.46094   -0.842599 -0.0753441  1.55341   -0.470187   2.10144    
C  1.29481   -1.16697   1.23928    0.219029   0.546939  -1.00437    
C  1.77092   -2.3288    1.94802   -0.14865   -1.02903   -1.09557    
C  2.62151   -3.25493   1.3236     0.244116  -0.374226  -0.120243   
C  2.98236   -4.42875   1.95988    1.20046   -0.0431372 -0.566831   
C  2.57658   -4.67441   3.24391   -0.865564   0.671919   0.298405   
N  2.97966   -5.86794   3.92098    1.23095    0.822523  -0.0310095  
O  2.14491   -6.66967   4.20621   -0.721667  -0.808804   0.365537   
O  4.16992   -5.93382   4.1651    -0.150945  -0.358365  -0.0206942  
C  1.73703   -3.76155   3.88839    0.141963  -0.462487  -0.731462   
C  1.29607   -2.63939   3.22154   -0.0257846  0.390466   0.46048    
C  0.136772   0.545821 -1.43297   -0.0423718  1.16955   -0.284733   
C -0.271507   1.71776  -2.05399    1.58314    0.622322  -0.126949   
H -0.0139784  3.82289  -4.5926    -0.651414   0.254722  -0.724452   
H  1.55748    3.82915  -4.02487    0.473346   0.280875   0.0864015  
H  0.756667   5.37915  -4.2157    -0.249185   0.431939   0.54385    
H -1.41572    5.53983  -2.94652    0.859739  -0.326735   0.0977635  
H -1.80199    4.08452  -2.1106    -1.13941   -0.448218   0.309198   
H -0.890783   5.27453  -1.26413    0.120349   0.591821   0.636051   
H  2.1379     3.73301  -0.829192   0.234831  -0.0542539 -0.461521   
H  2.75051    1.70817   0.269925   0.723566  -0.0432078  0.210039   
H  1.97811   -1.52929  -0.760792  -0.362782   0.226785   0.340266   
H  0.754207  -0.505521  1.89642   -0.0330145  0.476216  -0.136508   
H  3.03253   -3.12878   0.323932  -0.307118   0.312245   0.275508   
H  3.70986   -5.12277   1.51918   -0.500191   0.306227  -0.0591421  
H  1.43547   -4.04042   4.86093   -0.478398   0.142171   0.85947    
H  0.596291  -1.94882   3.6987     0.287472  -0.289452  -0.0619939  
H -0.456411  -0.32525  -1.58225   -0.267635  -0.535187   0.00287528 
H -1.04798    1.72701  -2.77462   -0.87221   -0.1323    -0.181902   
36
Energy=-232.348528829 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0712     5.46779  -0.834121  -0.84892    2.08623    -1.48516  
N  0.0981111  4.42177  -1.81274   -0.532136   1.18372     0.396782 
C  0.18575    4.81852  -3.19437    0.853364  -0.622921    0.142468 
C  0.538037   3.22877  -1.33985    1.33217   -3.16533     0.26084  
C -0.355653   2.23972  -0.856333  -0.326861   1.35459    -1.20498  
C  0.0612674  1.02488  -0.426874   0.10617   -0.668083   -0.302454 
C  1.39786    0.654179 -0.431102   0.443899   0.87816     0.124721 
C  1.84754   -0.600388  0.0930373 -0.158935  -1.41069     0.572048 
C  1.04681   -1.5917    0.58005    1.2238     1.43374    -1.61126  
C  1.54007   -2.85774   1.08474   -0.257655  -1.11026     0.309464 
C  1.85727   -4.00364   0.338142  -0.0544454  0.300269   -0.271728 
C  2.14063   -5.20349   0.965044   0.805525  -0.466977   -0.699064 
C  2.19138   -5.27704   2.33097   -0.520963   1.00224     0.298877 
N  2.52478   -6.50714   2.97981    1.33739    0.505999   -0.0818914
O  1.6373    -7.20506   3.36217   -0.717757  -0.720462    0.367861 
O  3.71839   -6.71245   3.09722   -0.271572  -0.266999    0.0539394
C  1.88839   -4.14603   3.0942    -0.13592   -0.659616   -0.59763  
C  1.50958   -2.97567   2.47361    0.251034   0.0974894   0.420857 
C  2.31385    1.61336  -0.884917  -0.513873   0.341769   -0.266713 
C  1.90382    2.83924  -1.3898    -1.35852   -0.138234    1.0651   
H -0.958278   5.77285  -0.659684  -0.505458  -0.236412    0.679636 
H  0.420244   6.31395  -1.43346    0.502577   0.63147     0.461615 
H  0.623554   5.46622   0.0897783  0.255365  -0.850994    0.0636953
H  0.740795   5.73318  -3.461     -0.230038  -0.00142654  0.629528 
H  0.71658    4.02507  -3.6793     0.337811  -0.638092   -0.626277 
H -0.795998   4.8444   -3.61821   -0.755762   0.332364   -0.316443 
H -1.41658    2.38236  -1.02536    0.0276972  0.330565    0.401653 
H -0.659528   0.263972 -0.236299  -0.493208  -0.195624    0.378481 
H  2.94192   -0.704564  0.111002  -0.531859  -0.224816    0.0636269
H -0.0254945 -1.49829   0.524881  -0.0779988  0.027789    0.143178 
H  1.88799   -4.03458  -0.74919   -0.136521   0.458851    0.258413 
H  2.46939   -6.08525   0.399764  -0.415035   0.454657    0.044318 
H  1.91024   -4.2926    4.13947   -0.0604009  0.308069    0.954203 
H  1.21839   -2.10313   3.06366    0.169182  -0.37269    -0.14905  
H  3.35679    1.40082  -0.889368   0.582514  -0.243       0.0352573
H  2.59591    3.60502  -1.62831    0.675337   0.264645   -0.513909 
36
Energy=-232.65684874 Properties=species:S:1:pos:R:3:forces:R:3
C -2.44528  -4.04867   -1.61913    0.776114  -1.75269     0.94227   
N -1.32711  -3.49178   -2.30902   -0.176332  -1.84721    -0.224445  
C -1.31358  -3.71946   -3.73062   -0.712862   0.377466   -0.0446406 
C -0.712884 -2.42814   -1.73299    1.58732    2.86612     0.611765  
C  0.454666 -2.57605   -0.942023  -0.594403  -1.09553    -1.35464   
C  1.10921  -1.52137   -0.400445   0.595454   0.352576   -0.213377  
C  0.687445 -0.212574  -0.58235   -0.86216    0.00524996  0.147526  
C  1.33562   0.891091   0.0600091  0.75235    0.87185     0.638512  
C  2.42259   0.814771   0.880827   0.557061   0.0250781  -0.932406  
C  3.22724   1.88802    1.46135   -1.35637   -0.273854    0.754399  
C  4.28284   1.66166    2.35889    0.19339   -0.266325    0.0456831 
C  4.78666   2.68892    3.13596    1.10481   -0.504096    0.0347448 
C  4.31462   3.96533    2.98867   -0.761367  -0.0343449  -0.493276  
N  4.87081   5.03273    3.76091    0.136605   0.386058   -1.41242   
O  4.73306   5.00064    4.94452    0.0797301  0.0131193   1.2176    
O  5.42875   5.89875    3.11333   -0.0525718  0.0822533   0.316142  
C  3.27035   4.21544    2.09399    0.4148    -0.412492    0.364023  
C  2.70006   3.17679    1.39089    0.0426364  0.794388   -0.299409  
C -0.47505  -0.0277593 -1.34359    0.0239394 -0.587709   -0.256829  
C -1.12442  -1.08722   -1.96137    0.577955  -0.954853    1.32177   
H -2.39401  -3.8726    -0.546896  -0.0530084  0.713023    0.0155875 
H -2.24352  -5.12369   -1.64414   -0.529177  -0.562494   -0.242893  
H -3.44808  -3.89156   -1.97745   -0.340093   0.578207   -0.434719  
H -1.47821  -4.75174   -4.08145    0.371621   0.117325    0.774145  
H -2.14719  -3.16507   -4.11041   -0.852046   0.515824   -0.980651  
H -0.433555 -3.31121   -4.1812     0.674756   0.0515969  -0.0782851 
H  0.952591 -3.53862   -0.939987  -0.375128  -0.143293    0.325225  
H  2.06824  -1.67257    0.0380166  0.327013  -0.260562    0.47907   
H  0.851725  1.85779   -0.140438   0.346262  -0.39239     0.10798   
H  2.91392  -0.130725   1.04277   -0.237262  -0.362162   -0.00790568
H  4.7551    0.693639   2.51415   -0.40209    0.0403359  -0.317848  
H  5.66345   2.54657    3.78102   -0.560646  -0.211077   -0.1542    
H  2.93501   5.21609    2.06614   -0.540077   0.758968   -0.342262  
H  1.84768   3.35494    0.730604   0.427337   0.10635     0.368029  
H -0.865842  0.949979  -1.49924   -0.133222   0.621194   -0.0320182 
H -2.06056  -0.96503   -2.44202   -0.450327   0.384099   -0.642247  
36
Energy=-232.10573192 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81113  -0.830301   -0.812884  -0.941483   1.86805   -0.497849 
N  5.94382  -1.30836     0.21509    1.2562    -0.575948   0.13583  
C  6.5821   -1.48278     1.4964    -0.358264  -0.620844   0.309756 
C  4.60507  -1.11473     0.11186   -2.92747    0.431151   0.210184 
C  3.7548   -2.07316    -0.495722   1.51008   -0.223162   0.90431  
C  2.41096  -1.91959    -0.563441  -1.3892    -0.130133   0.315513 
C  1.76272  -0.811324   -0.0386206 -0.159837   3.80174   -0.255479 
C  0.422181 -0.240734   -0.363164  -1.03653   -2.14128    0.473265 
C -0.268109  0.883107   -0.0145288  1.27556    0.129995  -0.520751 
C -1.66515   1.26814    -0.193834  -0.0902328 -1.55336    0.551269 
C -2.3453    1.97713     0.809086  -0.0289253  0.334108   0.21054  
C -3.72582   2.06136     0.807159   0.12518    1.29557    0.507356 
C -4.4522    1.51735    -0.217622   0.342346  -0.760082  -0.724192 
N -5.87732   1.63304    -0.252685   0.930578   1.32814    0.448401 
O -6.51249   0.722381   -0.686508  -0.83158   -0.897053  -0.485499 
O -6.30743   2.6973      0.15103   -0.432091  -0.136525   0.0845952
C -3.79504   0.815125   -1.23178    0.0573658  0.0950418  0.731053 
C -2.42871   0.645208   -1.1801    -0.204102  -0.0949997 -0.671188 
C  2.57267   0.167495    0.553772   1.47539   -0.556489   0.372428 
C  3.94345   0.00120205  0.691989  -0.0459817 -0.918852  -1.12031  
H  7.32459   0.0401487  -0.410406   0.845535   0.146639   0.116417 
H  6.17117  -0.34551    -1.55615   -0.0904147 -0.362235  -0.443525 
H  7.50435  -1.46566    -1.33676    0.095786  -0.752858   0.313568 
H  6.02743  -1.28166     2.42789   -0.223866   0.42878   -0.727539 
H  6.77562  -2.53573     1.51497    0.503687  -1.03507    0.515392 
H  7.53068  -0.988859    1.51635    0.495272   0.57496    0.14604  
H  4.16736  -3.04759    -0.729752   0.164822   0.252868  -0.416385 
H  1.80767  -2.74062    -0.874579  -0.326334  -0.434788  -0.593672 
H -0.102985 -1.11786    -0.767765  -0.698764   0.638296  -0.202334 
H  0.257811  1.75191     0.346281   0.515862  -0.0705317  0.535622 
H -1.85511   2.48163     1.63938    0.282771  -0.306215  -0.324689 
H -4.26632   2.67874     1.53643    0.370022  -0.456115  -0.112728 
H -4.4264    0.391427   -1.96417   -0.233587  -0.481435  -0.825848 
H -1.91371   0.0514673  -1.93938   -0.274195   0.262032   0.239479 
H  2.13961   1.0542      0.952689  -0.217718   0.380197   0.133195 
H  4.56923   0.783402    1.03676    0.264123   0.540408   0.667771 
36
Energy=-231.80775349 Properties=species:S:1:pos:R:3:forces:R:3
C -0.904074  3.12002   4.0998   -2.08423    1.63194     1.09757  
N -1.71827   2.47494   3.11304  -0.197677  -0.749939    1.13205  
C -2.98607   3.05506   2.75294   0.598022   0.73242     0.216201 
C -1.03335   1.65767   2.27437   0.987587  -2.10928    -2.61394  
C -0.897458  0.269129  2.5277   -1.46025    1.14291     0.331136 
C -0.260125 -0.5702    1.67715   0.0696633 -0.891436   -1.00745  
C  0.306348 -0.133928  0.48859   2.76091    2.45581    -0.257642 
C  1.38778  -0.822917 -0.264586 -0.679917  -1.60779    -1.22969  
C  2.51079  -0.492895 -0.96529  -1.52278    0.966342    1.79137  
C  3.37649  -1.22906  -1.86914  -1.08124   -1.78147    -0.654346 
C  2.99817  -1.31596  -3.21838  -0.0611293 -0.0478805  -0.360181 
C  3.63303  -2.19337  -4.07863  -0.140303   0.936095   -1.05634  
C  4.69558  -2.94065  -3.647     0.319986   0.118792    0.889286 
N  5.39401  -3.79743  -4.55412  -0.115288  -0.451681    1.54294  
O  5.33932  -3.52855  -5.71414   0.113534   0.0737385  -1.37439  
O  5.96408  -4.74698  -4.05013   0.187763   0.00277352 -0.367958 
C  5.09547  -2.86299  -2.31001  -0.592379   0.0321584  -0.526755 
C  4.40218  -2.06373  -1.42745   0.344381   0.248475    0.424763 
C  0.208491  1.23695   0.212613 -0.733485   0.390612    0.723123 
C -0.495361  2.10353   1.03689   0.168336  -0.96324     1.2508   
H -1.20446   2.78396   5.08983   0.399291  -0.595462    0.484501 
H -1.34221   4.12254   4.09934   0.547997   0.796514    0.151972 
H  0.165862  3.22624   4.04842   0.15481   -0.591376   -0.698263 
H -3.74647   3.14183   3.54668   0.461014  -0.625808    0.0711732
H -2.75754   4.06523   2.48121  -0.25698    1.28204    -0.481227 
H -3.40516   2.5846    1.88856  -0.161486  -0.569731   -0.285071 
H -1.49455  -0.167146  3.31992   0.36784    0.189488    0.288782 
H -0.334319 -1.6219    1.82968   0.309276  -0.660987    0.376666 
H  0.949081 -1.82745  -0.350064  0.993193  -0.351079   -0.435571 
H  2.95606   0.481522 -0.847602 -0.331102   0.689234    0.296203 
H  2.1972   -0.731384 -3.66661   0.0861091  0.0111137   0.553785 
H  3.40442  -2.21435  -5.15214  -0.179135  -0.0698454   0.551759 
H  5.89562  -3.49852  -2.04466   0.679492  -0.383593    0.576884 
H  4.67394  -2.03897  -0.36924  -0.0397752 -0.0530374  -0.402859 
H  0.644678  1.63989  -0.67073   0.310112   0.10118    -0.479137 
H -0.476852  3.15259   0.890475 -0.222158   0.702008   -0.520145 
36
Energy=-231.986256203 Properties=species:S:1:pos:R:3:forces:R:3
C -1.10679  -1.01218    5.00778  -2.20709   -0.921207   -0.474136  
N -0.319483 -1.94541    4.26031   0.45245    0.00617371  1.04665   
C -0.591951 -3.34814    4.45439   0.552536  -0.171599   -0.00161236
C  0.259619 -1.48709    3.12233   1.36152    0.528261   -2.81665   
C  1.5576   -0.916191   3.12048  -0.664865  -1.33697     1.0538    
C  2.17107  -0.49893    1.9875    0.800544  -0.229955   -0.901073  
C  1.57538  -0.602301   0.739151 -2.92855    1.89871    -0.852534  
C  1.94406   0.214002  -0.444707  1.61486   -1.08893    -0.691748  
C  1.32815   0.954839  -1.41056  -0.372978  -1.02385     1.39658   
C  1.83907   1.4298    -2.67323   1.61403   -0.170867    0.449776  
C  2.98948   0.847378  -3.22863   0.483169  -0.0535768  -0.254511  
C  3.5712    1.372     -4.3685    0.407989  -1.22839    -0.437817  
C  2.99055   2.42593   -5.02103  -0.908311   0.357602    0.398145  
N  3.54787   2.92853   -6.23826   0.102301   1.01415     1.04014   
O  3.68128   2.15908   -7.13886   0.280679  -0.693036   -1.08224   
O  3.86658   4.10281   -6.22705  -0.134307  -0.123076   -0.309925  
C  1.83938   3.01544   -4.49112   0.783361  -0.295933    0.232255  
C  1.31399   2.55768   -3.30251  -0.639836   0.0904627  -0.0710612 
C  0.283323 -1.14481    0.703176 -0.164364  -0.405829    0.953283  
C -0.337994 -1.63799    1.84183   0.93371    0.830425    0.900885  
H -1.6737   -1.60319    5.72377   0.295389   0.166904    0.702241  
H -1.90708  -0.735914   4.31479  -0.410184   0.922916   -0.165929  
H -0.743211 -0.110629   5.47007   0.952889  -0.117115   -0.0800417 
H -0.525164 -4.052      3.60828  -0.218333   0.886309   -0.162558  
H  0.192722 -3.6448     5.11981   0.600728  -0.837504    0.74286   
H -1.51514  -3.48423    4.97721  -0.741845  -0.208167    0.0332824 
H  2.15596  -1.00317    4.01986  -0.284199   0.411884    0.152693  
H  3.20339  -0.237895   2.01972   0.544672   0.583456    0.140856  
H  3.00138  -0.0701354 -0.54558   0.0926298  0.803375   -0.739659  
H  0.302181  1.26092   -1.28684  -0.33574   -0.131448    0.421487  
H  3.49786  -0.0189824 -2.81011  -0.449209   0.235933    0.197917  
H  4.4209    0.880542  -4.86004  -0.235686   0.224029    0.473834  
H  1.47445   3.84727   -5.0291   -0.633779   0.731311   -0.177737  
H  0.446598  3.0477    -2.85332   0.275131  -0.131227   -0.262673  
H -0.239183 -1.22803   -0.220393 -0.200886   0.0710296  -0.550237  
H -1.35202  -1.94462    1.83668  -0.61844   -0.594253   -0.304551  
36
Energy=-232.217521751 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72809   -1.81786    0.0897015   0.23745   -0.584093  -2.28198   
N  6.07579   -0.568431  -0.156996    1.30893    1.02321    1.29817   
C  6.79219    0.446967  -0.887779    0.481236  -0.268547   0.561789  
C  4.72074   -0.545656  -0.0958504  -3.33137    0.523981  -0.016044  
C  4.03052   -0.267678   1.11121     1.76596    0.433687  -0.703592  
C  2.68012   -0.191922   1.18034    -1.46754    0.60489   -0.186919  
C  1.86812   -0.377562   0.0712426   0.78248   -0.699446  -1.63815   
C  0.422365  -0.425515  -0.0920694  -1.77573    1.17476    1.65505   
C -0.371654   0.679882   0.00118573  0.401745  -0.304731  -1.07566   
C -1.82857    0.790774  -0.0372879   0.318789  -0.49623    1.11536   
C -2.5125     1.99169    0.210026    0.130744   0.269799  -0.00146058
C -3.8648     1.99177    0.500218   -0.2432     1.12085   -0.689698  
C -4.579      0.824235   0.476865    0.573457  -0.821902  -0.285709  
N -5.99032    0.825613   0.707154    0.608386  -0.66619    1.14812   
O -6.66488    1.47991   -0.0261952  -0.870762   0.66888   -0.643986  
O -6.3692     0.175133   1.66317    -0.205298   0.0146507 -0.309776  
C -3.92025   -0.382164   0.223566    0.0347637  0.65457    0.374099  
C -2.55594   -0.396651   0.0316946  -0.454636  -0.510152  -0.352561  
C  2.51409   -0.673172  -1.13722     1.06318    0.139716   0.320629  
C  3.89751   -0.691713  -1.24499     0.243997  -0.531322   1.66055   
H  7.68623   -1.76027   -0.422136    0.530334  -0.047586   0.473666  
H  6.2082    -2.52702   -0.561315   -0.294194  -0.786794   0.215276  
H  6.84572   -2.27943    1.055      -0.256019   0.612926   0.667197  
H  6.68828    1.49711   -0.568144   -0.643662  -0.494059   0.117373  
H  7.81482    0.200063  -0.688343    0.914385   0.160561  -0.0789166 
H  6.65007    0.3659    -1.94484    -0.32664    0.176087  -0.938301  
H  4.60375    0.0950372  1.95638     0.0925063 -0.505623   0.0665498 
H  2.22402    0.184957   2.06622    -0.299068  -0.104082   0.684256  
H -0.015704  -1.43365   -0.0676964   0.227864   0.478732  -0.212425  
H  0.0614019  1.66487   -0.0609532   0.573121   0.0522376  0.291738  
H -2.04308    2.97343    0.206189    0.293964  -0.428003  -0.0472258 
H -4.42928    2.92627    0.61511     0.473114  -0.329695   0.152109  
H -4.53124   -1.24225    0.262026   -0.202811  -0.967018  -0.0728086 
H -2.02531   -1.34104   -0.112616   -0.4253     0.357315   0.0427177 
H  1.94708   -0.851919  -2.02009    -0.414127  -0.0585163 -0.437875  
H  4.38496   -1.0224    -2.12553     0.153954   0.137141  -0.871566  
36
Energy=-233.45025016 Properties=species:S:1:pos:R:3:forces:R:3
C  3.89098    1.15679   -2.38186     0.438547    0.697831   0.0687724 
N  3.47745    0.088992  -1.52438     1.83995    -0.220729  -0.437124  
C  4.44168   -0.888539  -1.10066     0.405615   -0.237014  -0.456853  
C  2.17697   -0.0643102 -1.15278    -1.86322    -0.0668829  0.461052  
C  1.56098    0.825575  -0.248147    0.725151   -0.262357  -0.427724  
C  0.243629   0.720781   0.108353    0.14664    -0.039097   0.253761  
C -0.557273  -0.32501   -0.339814    0.413452    0.274575  -0.478558  
C -1.93998   -0.474548   0.00244004 -0.351761   -0.689144   0.161451  
C -2.66072    0.300286   0.834011    0.485855    0.606248  -0.104758  
C -4.05796    0.201588   1.14174     0.0147453  -0.044302   0.252623  
C -4.80482   -0.960444   0.963019   -0.403859   -0.566355  -0.331725  
C -6.15583   -0.972916   1.25038     0.305792    0.472955   0.343584  
C -6.7578     0.16258    1.79756     0.528454    0.187601  -0.0457562 
N -8.14494    0.121074   2.06866    -0.40148    -0.257672  -0.242401  
O -8.76411   -0.880262   1.75443     0.0822389  -0.177632   0.00918314
O -8.66877    1.09193    2.56306    -0.0948852   0.59294    0.351933  
C -6.00695    1.33007    2.04821    -0.793846   -0.673154  -0.212976  
C -4.69291    1.3263     1.70572     0.484018   -0.25408   -0.221061  
C  0.0629268 -1.19244   -1.2585     -1.54046    -0.47611    0.527565  
C  1.35344   -1.10445   -1.64523     0.981312    0.892729   0.108112  
H  3.62271    0.962225  -3.42928     0.0954834  -0.0480148 -0.0345197 
H  4.98978    1.39551   -2.34226    -1.01525    -0.483085   0.197755  
H  3.34744    2.03896   -2.05821    -0.0106745   0.436871  -0.153973  
H  3.96463   -1.84646   -1.03661    -0.294993   -0.690308   0.08695   
H  5.31364   -1.01834   -1.77684    -0.590763    0.404399   0.220449  
H  4.80101   -0.640335  -0.105121    0.309116    0.0881796  0.271493  
H  2.16405    1.57845    0.234369    0.0866665   0.203613  -0.211019  
H -0.111544   1.44927    0.800705   -0.378063    0.246211   0.348099  
H -2.40998   -1.3609    -0.421856   -0.00532333  0.19304   -0.048519  
H -2.18167    1.18112    1.26234    -0.0629432  -0.167411  -0.106316  
H -4.36793   -1.87993    0.567744    0.0158573   0.44597    0.144576  
H -6.76049   -1.84689    1.11753    -0.107388   -0.232367  -0.114277  
H -6.46282    2.21258    2.45982    -0.214064   -0.0347085  0.0796729 
H -4.12343    2.21778    1.84841     0.32483     0.349193   0.0878724 
H -0.546656  -1.99332   -1.65414    -0.0444275  -0.0806217 -0.113313  
H  1.69033   -1.76697   -2.4071      0.489672   -0.39131   -0.234029  
36
Energy=-232.810427903 Properties=species:S:1:pos:R:3:forces:R:3
C -4.96631    -3.42637   -2.7067    0.0222399  -0.593868  -0.079277  
N -5.07902    -2.14154   -2.08683  -0.770547   -0.364949   0.574008  
C -6.2707     -1.35216   -2.23526  -0.181828   -0.150472  -0.230036  
C -4.04535    -1.62639   -1.36643   1.62365     0.615152   1.25538   
C -3.67449    -2.17158   -0.119462 -0.589597    0.195567  -0.73352   
C -2.61234    -1.70159    0.604723  0.467756    0.443506   0.557884  
C -1.87419    -0.596504   0.192535  0.808748    0.75564   -2.33777   
C -0.597564   -0.0509851  0.656253 -0.00339995 -0.83339    1.97183   
C  0.225345    0.941639   0.270427 -1.50279    -0.696045  -1.20518   
C  1.36885     1.5149     0.925921  0.555126    0.174595   0.811265  
C  2.56658     0.849832   1.17725   0.137479   -0.494937   0.157836  
C  3.55983     1.45764    1.92021  -0.281139    0.657572  -0.231706  
C  3.39251     2.77502    2.35337  -0.573202   -0.177477  -0.363959  
N  4.42331     3.36318    3.12208   0.446463   -0.131202   0.501497  
O  5.35445     2.65992    3.47306  -0.00983778 -0.100595  -0.157949  
O  4.32171     4.52659    3.43437  -0.188668    0.58405   -0.0253675 
C  2.21444     3.49093    2.05462   1.04588    -0.321168   0.452628  
C  1.23628     2.84669    1.36748  -0.253287   -0.575589  -0.430412  
C -2.24032    -0.0762861 -1.06302   0.463777    0.704918   0.512326  
C -3.26935    -0.529409  -1.81034  -0.920405   -0.99579   -0.087985  
H -5.88979    -4.01099   -2.59577   0.10793     0.0526813  0.105717  
H -4.10605    -4.06567   -2.3644   -0.772478    0.954816  -0.00657025
H -4.82797    -3.22144   -3.76372   0.110343   -0.396578  -0.608946  
H -6.36373    -1.07368   -3.26632  -0.32247     0.340844  -0.93244   
H -7.21897    -1.86298   -1.96282   0.62211    -0.0638017  0.149409  
H -6.18668    -0.433707  -1.65976   0.055521   -0.118121   0.16449   
H -4.28876    -2.94456    0.314695  0.0585933  -0.235316  -0.167155  
H -2.4279     -2.19117    1.53343   0.373433   -0.117844   0.592853  
H -0.376293   -0.580663   1.58201   0.581475    0.25549    0.254366  
H  0.00335487  1.46195   -0.661684 -0.148045    0.102358   0.117107  
H  2.75228    -0.16893    0.830523 -0.333549    0.342598   0.052319  
H  4.48924     0.971921   2.13786   0.18148    -0.206465   0.0721975 
H  2.07166     4.50186    2.39183   0.180368    0.0944149  0.0952854 
H  0.3217      3.36177    1.17347  -0.434882    0.162936  -0.15862   
H -1.65928     0.759712  -1.42775  -0.0951868  -0.0679059 -0.149865  
H -3.40139    -0.111147  -2.78013  -0.461059    0.204377  -0.491632  
36
Energy=-232.35380044 Properties=species:S:1:pos:R:3:forces:R:3
C -4.84929   2.01932    3.80489     -0.410202   0.580072   0.281865  
N -4.71862   0.66969    3.3487      -0.955546   0.147801   1.3427    
C -5.45969  -0.380613   3.99107     -0.243914  -0.0111012  0.361169  
C -3.84939   0.344426   2.35296      1.41522   -0.433354  -1.64203   
C -4.09407   0.713515   1.01371     -0.452466  -0.306282   1.11454   
C -3.21619   0.438045   0.000321399  0.190572  -0.440732  -0.332709  
C -2.0557   -0.299112   0.214394     0.280685   1.80538    1.78155   
C -0.984056 -0.426382  -0.754283     0.5286    -0.92535   -1.86331   
C  0.131568  0.259537  -1.06452      0.193836   1.85795    1.96699   
C  1.24767   0.104124  -1.97923     -1.03745   -2.0822    -0.768366  
C  2.30333   0.94738   -2.3177      -0.296711   0.62971    0.419129  
C  3.20337   0.579664  -3.29885     -0.135887  -0.915564   0.186563  
C  3.09939  -0.678042  -3.89759     -0.738929   0.229808   0.5176    
N  4.02453  -0.996355  -4.91877      0.26288   -0.972956  -0.814794  
O  3.59963  -1.47199   -5.95704     -0.275896   0.101023   0.227879  
O  5.20299  -0.840691  -4.69878      0.355182   0.445585   0.263984  
C  2.0769   -1.57504   -3.52405      0.872957   0.483566  -0.838052  
C  1.17764  -1.16207   -2.5941       0.293122   0.252531  -0.183231  
C -1.81269  -0.641748   1.55776      1.10895   -0.623802  -1.33392   
C -2.64824  -0.367806   2.58223     -1.34924    0.785524   0.252872  
H -3.9133    2.58512    3.7015      -0.105181  -0.276984   0.0635502 
H -5.20232   2.12125    4.86833      0.41479   -0.431166  -0.933685  
H -5.59091   2.484      3.16264     -0.363616   0.742148   0.00052283
H -4.80699  -0.898633   4.66556      0.401905  -0.672227   0.735553  
H -6.33019  -0.0451915  4.59449      0.534282   0.185472  -0.648354  
H -5.79929  -1.10283    3.2529      -0.19632   -0.0181043 -0.159498  
H -5.03798   1.17154    0.763578     0.0176041  0.272398   0.116095  
H -3.50837   0.764417  -0.971437     0.160652   0.121944  -0.653887  
H -1.26175  -1.27729   -1.37508      0.294378  -0.1396    -0.409664  
H  0.399192  1.1156    -0.44455     -0.639043   0.219371   0.416803  
H  2.44093   1.92575   -1.85247     -0.278863  -0.315093  -0.0550637 
H  4.02161   1.20722   -3.58823      0.124191   0.267632  -0.0273575 
H  1.98216  -2.5414    -3.98583      0.190171  -0.0834091 -0.149906  
H  0.372691 -1.81336   -2.33473     -0.156117  -0.250923   0.113138  
H -0.898271 -1.18226    1.76076      0.142335   0.0122103  0.0582002 
H -2.32121  -0.604009   3.56718     -0.146934  -0.241275   0.593113  
36
Energy=-232.652453735 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63059   1.73171    1.47634  -0.184361   -0.139603    0.600452 
N -5.42884   2.32737    0.978738 -1.51081     1.01274     0.609924 
C -5.41083   3.73207    0.676409 -0.39894     0.327817   -0.0524892
C -4.31201   1.58805    0.735978  1.77066    -1.2096     -0.289188 
C -3.54861   1.04183    1.78886  -0.867135    0.737454   -0.470887 
C -2.44724   0.258504   1.57237   0.87641    -0.308149   -0.362186 
C -1.95976   0.0148785  0.292144 -1.33986     0.963367   -0.798527 
C -0.850943 -0.774312  -0.209853  1.95804    -0.962652    0.607619 
C  0.389407 -0.355711  -0.522338 -1.80842     1.2065      0.164974 
C  1.59727  -1.07408   -0.835599  0.732063   -1.21863     0.0432214
C  1.95457  -1.58758   -2.08007  -0.367315   -0.040988   -0.261664 
C  3.07998  -2.3775    -2.21219   0.636753    0.343884    0.653541 
C  3.90612  -2.59598   -1.10725  -0.778581    0.569618    0.457458 
N  5.04115  -3.42503   -1.26192   0.912388   -0.454504   -0.632563 
O  5.79284  -3.18933   -2.19153  -0.255441    0.177222   -0.0160245
O  5.20227  -4.35179   -0.502617 -0.161121   -0.0356108   0.543101 
C  3.59914  -2.03193    0.148633  0.52575    -0.868129   -0.95464  
C  2.45793  -1.30391    0.256486 -0.70485     0.342562   -0.372417 
C -2.74284   0.54679   -0.749457  1.24039    -0.501433   -0.267937 
C -3.84451   1.3062    -0.569626 -1.05829     0.376078    1.12246  
H -7.44617   1.81032    0.744522  0.00430817  0.0801988   0.0619748
H -7.00066   2.14328    2.45592   0.405433   -0.10201    -0.683936 
H -6.41337   0.67781    1.61958  -0.150849   -0.18739     0.121555 
H -5.21249   3.85888   -0.369476  0.164809    0.298553   -0.877265 
H -6.35957   4.27236    0.882239  0.498654   -0.71191     0.14091  
H -4.6034    4.21767    1.21868   0.0998635   0.224438    0.253589 
H -3.7997    1.30338    2.80467  -0.251459   -0.150032    0.0515551
H -1.94902  -0.0971157  2.44502   0.503477   -0.354351    0.308387 
H -1.05924  -1.84338   -0.225877  0.148468   -0.0262146  -0.0318683
H  0.589053  0.71615   -0.513097 -0.230573    0.0898355   0.219008 
H  1.355    -1.41537   -2.97642   0.00729637  0.00840979  0.474303 
H  3.37891  -2.79394   -3.15256  -0.0384083  -0.115176   -0.274609 
H  4.22306  -2.20218    1.00759   0.182951   -0.0894291  -0.0244395
H  2.19028  -0.908762   1.21127  -0.181413    0.251773    0.369179 
H -2.40992   0.341272  -1.75765  -0.0201552  -0.0100762  -0.11341  
H -4.4022    1.58513   -1.43221  -0.359713    0.475436   -0.319161 
36
Energy=-232.557518299 Properties=species:S:1:pos:R:3:forces:R:3
C -6.47294  -2.41052    0.533939  -0.303753   -0.372614    0.167359 
N -5.88253  -1.42178   -0.315554  -0.678453   -0.348487   -0.389111 
C -6.65373  -0.774011  -1.34053   -0.325244   -0.536312   -0.166224 
C -4.55788  -1.12805   -0.206711   2.24282     0.497095    0.323142 
C -4.04802  -0.434139   0.910525  -0.894888   -0.468578   -0.694303 
C -2.71513  -0.164651   1.06638    0.806991    0.434292   -0.249314 
C -1.78105  -0.489685   0.0877001 -1.387      -0.736255   -1.06712  
C -0.353701 -0.279691   0.0337003  1.80704     1.02782     0.828918 
C  0.273129  0.900412  -0.126881  -2.12128     0.514605    1.28377  
C  1.62038   1.3465     0.160326   1.51284    -1.40972    -0.789616 
C  2.14852   1.92396    1.31257   -0.654443    0.211983    0.192627 
C  3.49847   2.20405    1.39713    0.270992   -0.562786   -0.650768 
C  4.34922   1.83332    0.353139  -0.944738   -0.0841906  -0.248124 
N  5.71769   2.16993    0.471526   1.10543    -0.164895   -0.659791 
O  6.27815   2.66083   -0.492674  -0.369456   -0.0362009  -0.0480865
O  6.2911    1.90224    1.50153   -0.120492    0.0546801   0.603059 
C  3.84617   1.18819   -0.795942   0.933153    0.904326    0.66069  
C  2.50716   0.974741  -0.870025  -0.291131    0.214459    0.336722 
C -2.2993   -1.20087   -1.0108     1.37029     0.39147     0.030198 
C -3.6045   -1.49926   -1.1844    -1.28747    -0.0847558   0.822163 
H -6.75454  -2.00255    1.51433    0.0685483  -0.0617257   0.0654028
H -5.85443  -3.33456    0.705752  -0.234576    0.939816   -0.314251 
H -7.3837   -2.71023    0.0249243 -0.232317   -0.288265    0.120116 
H -6.02748  -0.0827082 -1.86893    0.434349    0.348105   -0.209907 
H -7.09176  -1.44796   -2.10754    0.121106   -0.00927862  0.447309 
H -7.45217  -0.198003  -0.879524  -0.363755    0.0778157   0.0267881
H -4.73892  -0.041006   1.63951   -0.0873282  -0.246436    0.14645  
H -2.44709   0.367172   1.95042    0.476561    0.29619     0.403309 
H  0.249127 -1.17011    0.207794   0.00799289  0.0872226   0.0443736
H -0.33549   1.78641   -0.309672  -0.458252   -0.141182    0.0176918
H  1.52478   2.20083    2.16513    0.00354478 -0.170526   -0.419359 
H  3.93564   2.65411    2.26512   -0.00789718  0.167571    0.244772 
H  4.49102   0.907716  -1.60932    0.241213    0.00767239  0.0359541
H  2.10738   0.528044  -1.75322   -0.225664   -0.273563   -0.292647 
H -1.59019  -1.50104   -1.77014    0.0433047  -0.0632932  -0.0981611
H -3.8683   -2.11185   -2.01387   -0.458037   -0.116052   -0.504029 
36
Energy=-232.698834778 Properties=species:S:1:pos:R:3:forces:R:3
C -6.9523   -0.671763   -0.825154  -0.599195   0.0459628  -0.0468501 
N -6.07334   0.403039   -0.479668  -0.13351    0.274206    0.123732  
C -6.53706   1.76162    -0.408667  -0.0343974  0.182501   -0.435403  
C -4.74557   0.176551   -0.283311   2.24911   -0.551415    0.217762  
C -4.27742  -0.509315    0.856919  -0.721739   0.555142   -0.607513  
C -2.95266  -0.789088    1.05745    0.914277  -0.020327    0.12102   
C -1.96727  -0.34182     0.182848  -0.361304   0.780035   -1.79176   
C -0.529324 -0.565234    0.0776392  0.671022  -1.07302     1.43445   
C  0.492219  0.293025   -0.0989554 -1.62148    0.483175   -0.233573  
C  1.89887   0.0678917   0.0734327  0.698627  -0.245982   -0.105394  
C  2.56366  -1.07504    -0.364529  -0.0863564 -0.478955    0.0124758 
C  3.9058   -1.25049    -0.0891236  0.356558   0.777378    0.249847  
C  4.61671  -0.240018    0.562554  -1.26396    0.36053     0.105555  
N  5.98188  -0.455953    0.861815   1.54445   -0.0840731  -0.352079  
O  6.80595  -0.00287768  0.0869585 -0.327882   0.160092    0.0498071 
O  6.28037  -1.11323     1.83149   -0.360389  -0.0977289   0.279759  
C  3.97879   0.954408    0.95756    0.93423   -1.05807    -0.139734  
C  2.64734   1.0729      0.718378  -0.828059  -0.281664   -0.405849  
C -2.44936   0.321448   -0.961154   1.1319     0.309212    0.239215  
C -3.75004   0.595266   -1.19775   -1.33945   -0.371096    0.472717  
H -6.48325  -1.65699    -0.697795   0.101121   0.494984   -0.0581014 
H -7.37354  -0.618555   -1.8671     0.463552   0.12906     0.598897  
H -7.78161  -0.606144   -0.127762  -0.598672  -0.295114    0.0425294 
H -7.47919   1.76592     0.10288   -0.736104   0.0467531   0.393616  
H -5.88416   2.47904     0.133003  -0.0129676 -0.884123   -0.390321  
H -6.71452   2.1356     -1.41389   -0.0368197  0.452806   -0.330474  
H -4.97888  -0.766437    1.63485   -0.148103  -0.212735   -0.114636  
H -2.71715  -1.31139     1.95631    0.449042  -0.289219    0.443968  
H -0.301759 -1.6057      0.306114   0.37882    0.0157782   0.163836  
H  0.257852  1.33111    -0.33619   -0.141056  -0.0471796   0.281738  
H  2.05405  -1.87553    -0.904985  -0.0235997  0.417711    0.223872  
H  4.44519  -2.12028    -0.404722   0.0119036 -0.309717   -0.0786714 
H  4.51467   1.73403     1.46854    0.178175   0.00537749  0.00897578
H  2.14287   1.95242     1.05205   -0.28507    0.38269     0.0764253 
H -1.70885   0.647351   -1.67877   -0.01554   -0.00459041 -0.114258  
H -4.00389   1.03       -2.13553   -0.407147   0.431617   -0.335581  
36
Energy=-232.715421295 Properties=species:S:1:pos:R:3:forces:R:3
C -6.09179   -1.57902    2.70038   -0.124183    -0.0142578   0.561126 
N -5.78578   -0.954349   1.44992   -0.395207     0.697175   -0.252482 
C -6.82699   -0.52151    0.558701  -0.287828    -0.399959   -0.287519 
C -4.49633   -0.796099   1.0436     2.15331      0.262285   -0.354987 
C -3.63071    0.11599    1.68274   -0.959031    -0.499984   -0.167138 
C -2.31818    0.263145   1.32343    0.480018     0.332694   -0.526171 
C -1.77076   -0.424474   0.244778  -1.40582     -0.630877   -0.200411 
C -0.436461  -0.359439  -0.290031   1.75857      0.717181   -0.191994 
C  0.209209   0.763541  -0.655231  -1.19301      1.11334     1.87063  
C  1.6023     1.0832    -0.895183   0.774895    -1.73242    -1.11603  
C  2.53814    1.73514   -0.0956669 -0.448321     0.378394    0.393725 
C  3.84643    1.86705   -0.518672  -0.200888    -0.579881   -0.51311  
C  4.24954    1.27434   -1.71756   -0.768667     0.0524482   0.0207151
N  5.58816    1.46609   -2.1317     0.52846     -0.692032   -0.60918  
O  5.88346    1.16047   -3.27371   -0.212946     0.0672708  -0.080866 
O  6.39665    1.86383   -1.32578    0.171001     0.36763     0.437725 
C  3.33392    0.55322   -2.51206    1.04497      0.717985    0.168425 
C  2.0438     0.487042  -2.09347   -0.000747329  0.218158    0.287668 
C -2.6383    -1.34691   -0.369686   1.37821      0.167575   -0.528975 
C -3.93116   -1.52972   -0.0264417 -0.902993     0.301228    1.11992  
H -7.13212   -1.38852    2.99757    0.296657     0.125076   -0.114085 
H -5.42657   -1.30434    3.56522   -0.427524     0.0551474  -0.975277 
H -5.98627   -2.64519    2.52559   -0.0336788   -0.600041    0.418356 
H -7.34743    0.294816   1.0192    -0.533139     0.733941    0.284668 
H -6.50399   -0.161621  -0.441565   0.284791    -0.497939    0.78763  
H -7.54383   -1.32842    0.428849  -0.261641    -0.215173   -0.300651 
H -4.03138    0.771733   2.43957   -0.0487889   -0.185335    0.248528 
H -1.76111    0.983938   1.8769     0.589106     0.337907    0.122589 
H  0.0883311 -1.31076   -0.368349  -0.0329599    0.0934185   0.0181011
H -0.324627   1.71149   -0.582876  -0.498462    -0.104347    0.221174 
H  2.27359    2.18554    0.863366  -0.156797    -0.22218    -0.355104 
H  4.58908    2.3685     0.0679255  0.0972387    0.20091     0.177094 
H  3.63174    0.101734  -3.44133    0.257685    -0.00965641 -0.0419736
H  1.33093   -0.0172692 -2.70737   -0.332609    -0.264237   -0.156563 
H -2.22908   -1.92441   -1.18734    0.00812055  -0.0984517  -0.0843278
H -4.46732   -2.313     -0.507965  -0.597792    -0.192999   -0.281233 
36
Energy=-232.982630335 Properties=species:S:1:pos:R:3:forces:R:3
C -4.52711   -4.09258   2.16985    -0.446549  -0.378332    0.377287 
N -3.7129    -4.06205   0.993796    0.236251  -0.856221    0.431529 
C -3.40489   -5.27088   0.280228    0.333225  -0.39008     0.489701 
C -3.13592   -2.90196   0.576509    0.949056   1.8721     -0.556309 
C -3.90226   -1.8616    0.0107791   0.161219  -1.00588     0.220732 
C -3.35464   -0.668403 -0.376383    0.299438   0.455114   -0.560564 
C -1.98482   -0.43345  -0.310283    1.42649   -0.314353    2.20594  
C -1.25029    0.825085 -0.430727   -1.56853    0.587579   -1.60011  
C -0.113413   1.35484   0.0573504  -0.146167  -1.44753     0.296988 
C  0.551      2.55452  -0.362246   -0.0822267  0.332211    0.227943 
C -0.0828563  3.58237  -1.05638    -0.305482   0.331262   -0.51734  
C  0.628701   4.69643  -1.457       0.424906  -0.0930913   0.588285 
C  1.9713     4.82766  -1.09459    -0.054537  -0.715068    0.343907 
N  2.68239    5.96889  -1.5321     -0.109048   0.801207   -0.275948 
O  2.08339    7.02892  -1.58035    -0.223988  -0.082359    0.0538132
O  3.83444    5.84649  -1.87731     0.536243  -0.350949    0.121436 
C  2.61689    3.8293   -0.335564   -0.179953   0.818016   -0.877801 
C  1.90328    2.72294  -0.00281275 -0.593039  -0.412556    0.0186222
C -1.23509   -1.47028   0.276206    0.722068   0.710297   -0.481882 
C -1.74768   -2.65013   0.685979   -1.15981   -0.624157    0.112439 
H -4.59738   -3.11074   2.65765     0.249875  -0.267679   -0.295223 
H -4.20546   -4.84365   2.94339     0.0306862  0.557256   -0.670888 
H -5.52161   -4.36787   1.83282    -0.621117  -0.168952    0.354499 
H -3.69176   -5.15159  -0.745819   -0.192629   0.0845415  -0.792865 
H -2.33631   -5.57498   0.272547   -0.341728   0.244283    0.313599 
H -4.00014   -6.08362   0.688816    0.0824523 -0.0745798   0.120151 
H -4.94847   -2.03348  -0.187297   -0.126736   0.00455979  0.277858 
H -4.03151    0.042331 -0.792207   -0.170881   0.639854   -0.230215 
H -1.82499    1.40199  -1.15422     0.283692   0.620674   -0.0620073
H  0.452556   0.776175  0.787864   -0.0888994  0.0252952  -0.0926611
H -1.13833    3.53564  -1.33275     0.400805  -0.176846    0.188219 
H  0.173966   5.50101  -1.99826    -0.169334   0.148226   -0.18674  
H  3.65255    3.91605  -0.0599671   0.0926759  0.196555   -0.0318497
H  2.39203    1.93963   0.532853    0.141091  -0.352769    0.311338 
H -0.171727  -1.30068   0.376331    0.0292898 -0.059082    0.0731217
H -1.09784   -3.32653   1.18904     0.181195  -0.658546    0.104993 
36
Energy=-232.298252893 Properties=species:S:1:pos:R:3:forces:R:3
C -6.4634    1.51251  -1.34274   -0.138436   0.369826   -0.387275  
N -6.06563   0.467109 -0.450124  -0.555562   0.385649    0.13628   
C -7.0402   -0.232674  0.340688  -0.379852   0.511806    0.00981515
C -4.74898   0.157433 -0.29725    2.16628   -0.584194    0.159824  
C -4.01764  -0.472661 -1.32575   -1.04856    0.185281    0.535653  
C -2.68293  -0.755294 -1.2154     0.348168  -0.342184    0.263529  
C -1.97505  -0.510086 -0.0429011 -1.02018    2.28758    -0.512015  
C -0.529508 -0.567343  0.0634855  1.79347   -1.34447    -0.0312829 
C  0.492403  0.295176 -0.0885109 -1.66758    2.32063     0.609401  
C  1.91875   0.271187  0.181669   0.146943  -2.4573     -0.0839221 
C  2.76977   1.18081   0.804895  -0.625658   0.547889   -0.16674   
C  4.11324   0.893923  0.948951   0.0838571 -0.987135   -0.171179  
C  4.60393  -0.347821  0.538556  -1.26904    0.0217613  -0.460135  
N  5.9878   -0.60793   0.669006   1.3829    -0.268296    0.791841  
O  6.38203  -1.03327   1.74066   -0.347      0.00331737 -0.116296  
O  6.72779  -0.359445 -0.254059  -0.236328   0.054928   -0.409548  
C  3.74767  -1.3104   -0.0358147  1.25824    0.622509    0.289246  
C  2.44307  -0.976671 -0.210931   0.0811277  0.358712    0.140529  
C -2.71058   0.138585  0.966707   1.72147   -0.563111    0.314328  
C -4.02185   0.448429  0.881393  -1.12732   -0.071977   -1.04692   
H -6.98602   1.1212   -2.22627    0.0466705  0.0338179  -0.102987  
H -5.64121   2.19369  -1.69761   -0.51307   -0.96238     0.554243  
H -7.1702    2.11155  -0.777052  -0.294128   0.482203   -0.111039  
H -6.54349  -0.737457  1.14553    0.378184  -0.266638    0.421689  
H -7.82152   0.40508   0.806718   0.382856  -0.00522021 -0.448299  
H -7.52244  -0.993428 -0.268007  -0.378455  -0.176848   -0.157457  
H -4.54075  -0.806089 -2.20808   -0.0767305  0.260905   -0.143536  
H -2.23653  -1.23425  -2.05654    0.557795  -0.202777   -0.338064  
H -0.302425 -1.61341   0.26527    0.631819  -0.125004    0.261879  
H  0.258537  1.3391   -0.299129  -0.723776   0.0864388  -0.0788813 
H  2.42227   2.14985   1.16928   -0.100723  -0.362333   -0.201509  
H  4.79604   1.57383   1.41649    0.0527526  0.302449    0.0776846 
H  4.11725  -2.26524  -0.364069   0.203303  -0.0778303   0.051806  
H  1.79361  -1.67858  -0.68518   -0.27558   -0.24553    -0.134196  
H -2.17643   0.376995  1.87631    0.0671612  0.115485    0.0758663 
H -4.45228   1.01138   1.67555   -0.525024   0.0920424   0.407666  
36
Energy=-233.001875539 Properties=species:S:1:pos:R:3:forces:R:3
C -5.18287    4.19501   -0.702396   0.159302    0.491261    -0.318081  
N -5.24169    2.77606   -0.527901  -1.06673    -0.0157117   -0.179102  
C -6.49953    2.08164   -0.562298  -0.3613      0.0873518    0.454664  
C -4.11862    2.05152   -0.269857   1.91403    -0.989029     0.250481  
C -3.12453    1.8612    -1.25232   -0.983648    0.349813     0.33621   
C -1.96605    1.1749    -1.00648    0.204347   -0.624227     0.0302198 
C -1.72868    0.548151   0.21287   -1.08582     0.723064     0.218324  
C -0.587062  -0.235587   0.595417   1.38469    -0.925237    -0.222037  
C  0.0255746 -1.15463   -0.173598  -1.55544     0.694723    -0.416421  
C  1.20765   -1.94609    0.0437454  1.18699    -0.0904717    0.542372  
C  1.29181   -3.09561    0.825786  -0.297775   -0.0964307    0.357801  
C  2.51574   -3.69032    1.063      0.308831    0.231895    -0.734199  
C  3.66317   -3.18138    0.450217  -0.560896    0.489586    -0.29537   
N  4.90453   -3.80127    0.722596   0.372172   -0.556093     0.442514  
O  4.89228   -4.92338    1.19745   -0.17357    -0.00989123  -0.0570803 
O  5.92337   -3.18524    0.513171   0.279375    0.409898    -0.309233  
C  3.59219   -2.05685   -0.398318   0.458715   -0.878347     0.754303  
C  2.38211   -1.46463   -0.568661  -0.731624    0.000671104  0.126925  
C -2.71761    0.764398   1.1908     1.24849    -0.901816     0.347577  
C -3.86107    1.45237    0.98604   -0.538049    0.940613    -0.987575  
H -6.17838    4.6112    -0.908911   0.31276    -0.251261    -0.0493624 
H -4.47883    4.56453   -1.49845   -0.529187   -0.572824     0.486494  
H -4.84699    4.59422    0.249565   0.197982    0.615889     0.214859  
H -6.6523     1.69815   -1.55169   -0.280712   -0.450469    -0.848843  
H -6.60389    1.21696    0.127499   0.423444    0.658905    -0.119935  
H -7.30014    2.78983   -0.364049  -0.167246   -0.0260443    0.201814  
H -3.30982    2.21091   -2.25566    0.019051    0.314007     0.0170845 
H -1.28899    1.09413   -1.82579    0.589329   -0.20483     -0.266458  
H -0.194745  -0.0469899  1.59395   -0.115867   -0.112428    -0.0899662 
H -0.377379  -1.34511   -1.16867   -0.150231    0.225065    -0.00313334
H  0.415966  -3.54552    1.29807    0.167822    0.392758    -0.215576  
H  2.61662   -4.5702     1.66526   -0.0371908  -0.177145     0.227388  
H  4.47088   -1.65134   -0.86685    0.190761   -0.128734     0.0155991 
H  2.32168   -0.586344  -1.17228   -0.135021    0.371588    -0.279287  
H -2.54228    0.321226   2.16157   -0.00898732 -0.0128449    0.130793  
H -4.49704    1.61987    1.82291   -0.638799    0.0267491    0.236239  
36
Energy=-232.618582486 Properties=species:S:1:pos:R:3:forces:R:3
C -5.40018  -2.22105    -3.21028   0.216906   -0.318123  -2.14781  
N -5.36737  -1.77257    -1.87259  -2.05514    -0.508062  -1.0126   
C -6.54664  -1.77231    -1.07987  -0.514455    0.633676   0.761987 
C -4.18357  -1.34041    -1.35962   1.68741     1.18789    1.35211  
C -3.83042   0.0554098  -1.3988   -0.708347   -1.18807    0.633214 
C -2.66295   0.457386   -0.813276  0.835009    0.997288   0.236852 
C -1.76553  -0.434182   -0.203567 -0.188918   -0.42835   -0.270745 
C -0.497176 -0.00672768  0.377279 -0.645945    0.228386  -0.136096 
C  0.157781  1.14985     0.200873  0.678713    0.134458  -0.0918459
C  1.40338   1.50629     0.880005  0.148371   -0.155473   0.281006 
C  2.30145   0.519124    1.33263  -1.38546    -0.970942  -0.626689 
C  3.3997    0.765036    2.10791   0.759436    0.418546  -0.537651 
C  3.77127   2.08848     2.29842  -1.82383     1.82179   -0.61261  
N  4.95191   2.44342     3.00283   0.0593819  -0.470088   0.438862 
O  5.537     1.53232     3.57961  -0.0801958   0.479374  -0.275482 
O  5.29591   3.60922     3.01902   0.0300626  -0.11005   -0.0401865
C  2.88705   3.14073     1.81238   1.63332    -0.472206   0.750195 
C  1.73828   2.8533      1.11843   0.516583   -0.621846   0.279997 
C -2.142    -1.79985    -0.147578 -0.451637    0.739242  -0.52402  
C -3.34233  -2.26243    -0.672261  0.0358089   1.58695   -1.10217  
H -4.61771  -2.98071    -3.42802  -0.619299   -0.440899   0.370336 
H -5.00964  -1.39752    -3.80779  -0.29458     0.513388  -0.728372 
H -6.40483  -2.54006    -3.68477   1.49907     0.450702   1.33204  
H -7.53699  -1.76313    -1.60445   1.19322    -0.247068   0.148652 
H -6.43249  -2.57719    -0.3846   -0.77194    -1.1921     0.537541 
H -6.53023  -0.909457   -0.412687 -0.14441     0.576294  -0.109879 
H -4.50786   0.865475   -1.69727   0.111017   -0.87356   -0.348579 
H -2.44281   1.54914    -0.821859  0.0104371  -0.944887   0.0967261
H -0.126962 -0.683417    1.11189   0.331483   -0.470398   0.354165 
H -0.1413    1.90112    -0.507684 -0.43214     0.0645309 -0.115817 
H  2.03018  -0.502774    1.00825   0.419104    0.51764    0.510572 
H  4.10175   0.00417416  2.40604  -0.158132   -0.202992   0.123811 
H  3.19008   4.18593     2.0069   -0.177048   -0.775483  -0.128146 
H  1.13073   3.65994     0.77083  -0.336999    0.174932  -0.124214 
H -1.48266  -2.53491     0.234003  0.619645   -0.321249   0.578599 
H -3.59771  -3.3136     -0.684812  0.00349669  0.186754   0.146252 
36
Energy=-232.32621747 Properties=species:S:1:pos:R:3:forces:R:3
C -5.61631    1.02585   -3.58674   -0.587153  -0.173836  -2.10117  
N -5.22313    1.59392   -2.35519   -1.23675   -0.158658  -0.856185 
C -6.03005    2.53966   -1.66703    0.0520663  0.942252   0.300035 
C -4.04243    1.17111   -1.8275     2.20088   -0.0713994  1.54455  
C -2.82548    1.90364   -2.06619   -1.48486   -0.324093   0.779047 
C -1.67329    1.48336   -1.4635     1.71268   -0.158557   0.473322 
C -1.60834    0.342685  -0.647007  -1.72282   -0.261978   0.618536 
C -0.436249  -0.216115   0.0319883  0.152615   0.469011   0.0497835
C -0.0921293 -0.248676   1.32747    0.499265   0.210116  -0.251469 
C  1.18019   -0.783975   1.81273    0.0723045 -0.393838   0.0107976
C  2.19101   -1.23361    0.939822  -1.27324    0.514857  -1.07309  
C  3.31723   -1.90018    1.33351    0.662137   0.661376   0.418907 
C  3.58549   -1.96573    2.69351   -2.02384    0.600699   1.63736  
N  4.77886   -2.54761    3.19684    0.136201  -0.470487  -0.429048 
O  5.48832   -3.12758    2.38111   -0.142012   0.293095   0.447353 
O  5.01385   -2.4654     4.38667    0.039212   0.0392839 -0.107552 
C  2.58036   -1.47712    3.62962    1.74801   -0.63753   -0.264225 
C  1.41345   -0.898368   3.19691    0.595048  -0.368015  -0.565296 
C -2.82031   -0.349652  -0.398572  -0.0173289  0.845032  -0.8018   
C -4.03461    0.0611073 -0.934123   1.02059    0.90504   -1.42382  
H -4.95777    0.204302  -3.94468   -0.582707  -0.0186626  0.918469 
H -5.35972    1.78466   -4.32574   -0.536356   0.415345  -0.877277 
H -6.72525    0.746665  -3.75568    1.53931    0.264262   0.730159 
H -6.82605    3.07561   -2.24601    0.756551  -0.934839   0.276078 
H -6.39244    2.03997   -0.793399  -1.25419   -0.276116   0.698704 
H -5.38714    3.30253   -1.22586    0.267947   0.475034  -0.268454 
H -2.77059    2.8891    -2.54584   -0.512438  -0.759779  -0.170075 
H -0.760577   2.09876   -1.63295   -0.570988  -0.662309   0.246319 
H  0.213852  -0.685091  -0.669481   0.55247   -0.238421  -0.448719 
H -0.684618   0.186876   2.1118    -0.372993   0.131379  -0.0616965
H  1.98652   -1.0055    -0.122834   0.509262  -0.498486   0.623466 
H  4.10242   -2.19553    0.657562  -0.136518  -0.156859  -0.205922 
H  2.80495   -1.57193    4.70789   -0.11302    0.0597049 -0.794008 
H  0.714587  -0.543105   3.92216   -0.357183   0.10588    0.139769 
H -2.83166   -1.2555     0.149122   0.27707   -0.520773   0.68275  
H -4.94585   -0.505092  -0.794891   0.13078    0.152271   0.104408 
36
Energy=-232.478931576 Properties=species:S:1:pos:R:3:forces:R:3
C  1.39278   -4.74048  -1.72454     1.74234   -0.401142    0.336235 
N  0.0523312 -4.53963  -1.32135     1.35453   -1.51623    -1.31932  
C -0.917039  -5.57396  -1.41972    -0.988924  -0.181338   -0.693154 
C -0.299072  -3.29397  -0.901692   -1.56228    2.18969     0.368382 
C -0.779067  -2.31025  -1.83788    -0.206482  -1.22888     0.984717 
C -1.18468   -1.09341  -1.36651    -0.365054   1.36762    -0.212187 
C -1.12131   -0.738119 -0.00939709  0.929497  -0.689191    0.145295 
C -1.47584    0.591307  0.477502   -0.177053  -0.290225   -0.704218 
C -1.19234    1.79578  -0.0388376  -1.14902    0.155939    0.313277 
C -1.83474    3.00857   0.492757    0.695122   0.219576    0.12697  
C -1.22931    4.23501   0.153353    0.850475  -1.08549    -0.882469 
C -1.52688    5.43529   0.735129   -0.927131   0.451055   -0.254504 
C -2.63301    5.48991   1.57139    -0.871154  -2.3491      0.693173 
N -3.08081    6.71231   2.13825     0.454733   0.391018    0.477416 
O -2.21422    7.53135   2.42691    -0.495834  -0.289462   -0.306144 
O -4.27124    6.86381   2.33217     0.155424  -0.0940661  -0.0411641
C -3.31059    4.2465    1.91802    -0.0277295  1.95675    -0.052853 
C -2.92206    3.04186   1.38722     0.550924   0.576677   -0.183651 
C -0.674416  -1.72767   0.902184   -0.0427351 -0.0437575  -1.04443  
C -0.303686  -3.00252   0.493058    0.187913   0.703013   -1.77336  
H  1.75064   -5.72687  -1.35616    -0.349501   0.0415267  -0.766985 
H  1.97768   -4.09218  -1.07236     0.382343   0.560814   -0.267752 
H  1.76445   -4.56246  -2.80454    -0.99894   -0.284011    1.14455  
H -0.629039  -6.51835  -1.95007     0.183965   1.05452     0.71436  
H -1.29038   -5.73016  -0.429535   -0.134274  -0.967847    0.945702 
H -1.80213   -5.18203  -1.92264    -0.27346   -0.00552529 -0.647147 
H -1.02667   -2.51208  -2.88772     0.707931  -0.318903    0.551464 
H -1.59266   -0.373052 -2.11157     0.325897  -0.379737    0.784685 
H -2.15936    0.545811  1.2932     -0.211834   0.0515975   0.688244 
H -0.523472   1.94582  -0.867105    0.13425   -0.146406   -0.0635562
H -0.462943   4.14173  -0.638522   -0.277516   0.421361    0.666455 
H -1.0876     6.37075   0.430807    0.305473  -0.0434351   0.0216459
H -4.168      4.31436   2.61252     0.606429  -0.0115318  -0.525134 
H -3.45946    2.16058   1.66138    -0.103183  -0.312166    0.0705325
H -0.535703  -1.50536   1.92785    -0.195996   0.407105    0.773901 
H  0.0969686 -3.73413   1.18194    -0.209142   0.0901799  -0.0689817
36
Energy=-232.40657736 Properties=species:S:1:pos:R:3:forces:R:3
C -5.16355   1.25579     3.90855  -0.348116   1.69407     0.294896 
N -4.84787   0.03876     3.26524  -1.21142   -0.0982868   1.02966  
C -5.61915  -1.14513     3.43631  -0.4756    -0.093914    1.14433  
C -3.76395  -0.00403818  2.44393   2.12877   -0.678544   -1.41711  
C -2.46678  -0.364642    2.95564  -1.35993   -0.250419   -0.624796 
C -1.41754  -0.460835    2.08543   1.63372   -0.314622   -0.51112  
C -1.53351  -0.187167    0.712966 -1.39412    0.791615   -1.40482  
C -0.465695 -0.145993   -0.29125   0.026389  -0.196802    1.19029  
C -0.406154  0.23671    -1.57489   0.0953101 -0.41646    -0.364461 
C  0.804936  0.182641   -2.39356   0.350781   0.0267427   0.126234 
C  1.89311  -0.645291   -2.05252  -1.28215   -0.218342    1.36715  
C  3.10916  -0.625672   -2.67582   0.0364938 -0.481844   -1.2179   
C  3.22196   0.111178   -3.84636  -2.18686    1.94057    -0.121314 
N  4.41601   0.129054   -4.61466   0.725003  -0.630261   -0.365727 
O  4.79062  -0.958123   -5.04223  -0.120191   0.638573    0.28303  
O  5.0013    1.18083    -4.7846   -0.371114  -0.212508   -0.035235 
C  2.10374   0.952995   -4.25411   1.91095   -0.653957   -0.324541 
C  0.92764   0.981208   -3.54711   0.619884  -0.548779    0.324761 
C -2.8228    0.137498    0.220789 -0.249026   0.00360113  1.27884  
C -3.94048   0.194179    1.04398   1.20269    0.116482    1.30388  
H -6.01268   1.75943     3.39662  -0.398485  -0.354648    0.614346 
H -4.36676   1.94918     3.64006   0.446253   0.0478551   0.406322 
H -5.29851   1.3189      5.05487   0.110664  -0.67153    -1.58948  
H -6.65112  -1.20304     3.003     0.846116   0.254767   -0.109564 
H -4.99199  -1.97061     3.17266   0.0248058 -0.644031   -0.820133 
H -5.71637  -1.28597     4.51364  -0.544825  -0.00355911  0.435616 
H -2.27655  -0.754593    3.96359  -0.572705   0.701099   -0.316809 
H -0.439266 -0.785967    2.50703  -0.633618   0.306394   -0.526415 
H  0.441272 -0.436179    0.186066  0.883159  -0.181339    0.09094  
H -1.26258   0.555695   -2.14119  -0.304779   0.203158    0.136767 
H  1.67919  -1.32484    -1.20662   0.5789     0.414408   -0.506054 
H  3.91486  -1.2983     -2.43272   0.021593   0.0110011   0.308012 
H  2.23254   1.55528    -5.17213  -0.089832  -0.440292    0.656466 
H  0.132409  1.60378    -3.89441  -0.332652   0.201483    0.0132161
H -2.96836   0.423208   -0.788089  0.113718  -0.0524418  -0.776337 
H -4.90996   0.504116    0.677416  0.120235  -0.209239    0.0270609
36
Energy=-232.121762047 Properties=species:S:1:pos:R:3:forces:R:3
C -3.30201   -4.96113   1.54769   -0.503422   -1.42354   -0.7619    
N -2.16876   -4.29953   2.07638   -0.145752    0.317802   0.186194  
C -1.35007   -4.75412   3.15079    0.0693095  -1.54403    0.378832  
C -1.88982   -3.0615    1.58575    0.67427     2.79692   -0.452663  
C -2.46172   -1.88505   2.18861    1.11036    -1.08739   -0.211702  
C -2.10377   -0.656897  1.70807    0.188637    1.71781    0.00788312
C -1.22865   -0.484395  0.623432   0.35476    -1.52805   -1.34151   
C -0.908511   0.784156 -0.034737  -0.595868   -0.239276   0.719727  
C -0.918258   1.1924   -1.31184    0.0486103   0.695023   0.834482  
C -0.698973   2.61843  -1.60909    0.461698   -0.268919  -0.607606  
C -0.977838   3.05088  -2.921     -0.496898   -1.66468    0.0325871 
C -0.581529   4.2495   -3.44439   -0.74192     1.06895    0.437138  
C -0.0438769  5.18705  -2.57388    0.878532   -1.19042    2.40522   
N  0.317825   6.49259  -2.99932   -0.283905    0.499185  -0.638512  
O -0.513295   7.08231  -3.68238    0.503691   -0.279935   0.292027  
O  1.40764    6.93692  -2.69508   -0.296213   -0.11319    0.158575  
C  0.225909   4.7903   -1.19724    0.00183347  1.36647   -1.40277   
C -0.0988077  3.54108  -0.730465  -0.212185    0.111615  -0.830021  
C -0.651892  -1.65084   0.0607128 -0.977363   -0.231163   0.658249  
C -0.929756  -2.92417   0.541857  -1.52186     0.729885   0.831952  
H -3.15094   -6.06152   1.603     -0.346752    0.418114   0.646343  
H -3.20918   -4.82997   0.469762  -0.487984    0.397994  -0.38583   
H -4.39096   -4.69612   1.83085    1.60357    -0.087181   0.217839  
H -0.53914   -4.12444   3.60021   -1.27659    -0.0617265 -0.779295  
H -2.0579    -5.12176   3.86357   -0.176303    0.0790039  1.49397   
H -0.884982  -5.68138   2.81345    0.762819   -0.294667  -0.139809  
H -3.02413   -1.87359   3.13083   -0.00862817 -0.604259  -0.740007  
H -2.52908    0.232407  2.22645    0.389052   -0.527504  -0.60192   
H -0.736309   1.51406   0.721708   0.00813822  0.761997   0.357201  
H -1.09199    0.535792 -2.14527   -0.141711   -0.0769441 -0.0169182 
H -1.5515     2.31389  -3.51332    0.581903    0.602668  -0.0056638 
H -0.843618   4.58384  -4.43443    0.0872394  -0.221295  -0.187425  
H  0.685417   5.54591  -0.533925  -0.333559   -0.534864  -0.492238  
H  0.106165   3.30301   0.290277   0.128566   -0.130707   0.264787  
H -0.0402656 -1.59846  -0.80174    0.615582    0.38848   -0.503294  
H -0.538308  -3.8156    0.0702146  0.0783564   0.157818   0.17608   
36
Energy=-232.498046965 Properties=species:S:1:pos:R:3:forces:R:3
C -3.36829  -0.640105 -5.3555   -1.60519    -0.530349  -0.535518 
N -2.50976   0.304363 -4.74689  -0.526646    0.0858314 -1.4054   
C -1.93578   1.40187  -5.44705   0.580276   -0.370737  -1.15132  
C -2.20651   0.126201 -3.43253   1.30515    -0.0667839  2.46304  
C -1.06987  -0.666879 -3.04055  -0.848661    1.26774   -0.518667 
C -0.760644 -0.766059 -1.71317   0.88156    -0.312474   1.31637  
C -1.52328  -0.159607 -0.701927 -0.392873    0.718368  -0.923801 
C -1.24772  -0.217183  0.733022  0.544626    0.05699   -0.464462 
C -0.172486  0.213782  1.40821  -0.941718   -0.262707   0.758117 
C -0.150283  0.111235  2.87731   0.688308   -0.167017  -0.133537 
C  0.972522  0.652993  3.53435   0.26995     0.424501  -1.55283  
C  1.2933    0.421817  4.84253  -0.616359    0.614806   0.684282 
C  0.352474 -0.22321   5.63287  -1.94506    -1.22752   -1.29311  
N  0.548859 -0.420499  7.0252    0.672598   -0.0890341  0.0728294
O  1.65405  -0.123017  7.46698  -0.578855   -0.0847401 -0.0211549
O -0.358979 -0.888809  7.68414   0.0773441   0.117666  -0.0287167
C -0.841677 -0.766486  4.99712   0.897849    0.454991   1.52415  
C -1.0849   -0.597372  3.65693   0.729509    0.305996   0.296558 
C -2.62094   0.641316 -1.10636   0.44889    -0.831583  -0.634496 
C -2.95185   0.829434 -2.44247   1.03477    -1.5954    -0.373801 
H -4.0945   -0.115952 -6.01477   0.723667   -0.253731  -0.351009 
H -4.04914  -0.947823 -4.56209   0.0100634  -0.671348   0.243375 
H -2.98838  -1.60246  -5.87103   0.0660802   1.501      0.573265 
H -2.6097    2.13457  -5.96188   0.158427   -0.56548    0.769598 
H -1.22032   1.85632  -4.79448  -0.02419     0.837918   0.562197 
H -1.28615   0.973274 -6.21137   0.0763368   0.0627142 -0.790247 
H -0.308509 -1.05479  -3.72907  -0.956117    0.0518201 -0.0754617
H  0.150574 -1.34928  -1.44857  -0.787507    0.475717   0.0511057
H -2.0537   -0.634235  1.29078  -0.536637   -0.10487    0.297394 
H  0.686825  0.65746   0.93848   0.00539849  0.0421063 -0.123484 
H  1.59732   1.29086   2.88179  -0.035456   -0.512006   0.653292 
H  2.12997   0.881708  5.34168   0.236664   -0.0753346 -0.162118 
H -1.55856  -1.30483   5.64392   0.543978    0.408202  -0.438278 
H -1.98126  -1.00227   3.24075  -0.213987   -0.180117  -0.145305 
H -3.27852   1.06914  -0.395572 -0.186208    0.417235   0.787759 
H -3.82706   1.38858  -2.74528   0.244016    0.0576317  0.0693806
36
Energy=-231.834150343 Properties=species:S:1:pos:R:3:forces:R:3
C -1.24451    0.363883  -5.69229  -0.18228   -1.28345    -1.46998  
N -0.71451    1.27576   -4.75444  -0.180278   0.908963    0.236809 
C -0.0297354  2.4846    -5.07229  -0.346541   0.764608   -1.40549  
C -0.859101   0.992664  -3.43148   0.0799573 -0.422101    2.74986  
C  0.177865   0.301535  -2.70927  -0.697776   1.38133    -0.681234 
C  0.0225734  0.0956859 -1.36729   0.305527  -0.516434    1.39079  
C -1.12271    0.494054  -0.659022 -0.825456  -0.136562   -1.43467  
C -1.33824    0.181825   0.751062  0.636616  -0.740689    0.430625 
C -1.40694   -0.999705   1.38115   0.620192   0.568908   -0.387703 
C -1.41987   -1.14089    2.84169  -0.536038   0.0870201   1.03882  
C -2.61343   -1.60801    3.42744  -0.0805017  0.00345366 -1.92681  
C -2.86108   -1.63318    4.77121   0.676777  -0.739272    0.906351 
C -1.80081   -1.37097    5.62731   1.97498    1.46746    -1.81727  
N -1.93885   -1.44941    7.03848  -0.0357428 -0.717172    1.11287  
O -1.63852   -2.52876    7.53841  -0.140719   0.733015   -0.254666 
O -2.35826   -0.490671   7.65701   0.181172  -0.262012   -0.378895 
C -0.536547  -0.920279   5.05824  -1.22653   -0.663395    1.83163  
C -0.353771  -0.814308   3.70206  -0.975532  -0.121259   -0.189374 
C -2.12043    1.19889   -1.37852   0.916462  -0.516334   -0.302304 
C -1.99548    1.49091   -2.73099   1.32164   -1.46527    -0.043853 
H -2.18617   -0.121301  -5.35375  -0.0692816  0.970806   -0.183924 
H -0.583801  -0.502111  -5.6566    0.533239  -0.538186   -0.660475 
H -1.33671    0.676879  -6.80123   0.109543   0.0249697   1.94278  
H  0.407032   3.15528   -4.28775  -0.491924  -1.37178    -0.388976 
H  0.670482   2.18283   -5.82255   1.46258    0.249111   -0.309155 
H -0.724232   3.08808   -5.65829  -0.3533     0.777602    0.0398446
H  1.17837    0.0835839 -3.10385  -0.850698  -0.0271517  -0.406298 
H  0.863136  -0.401079  -0.83142  -0.83239    0.343289   -0.206579 
H -1.30279    1.06424    1.34665  -0.18075    0.548594    0.622225 
H -1.4377    -1.94549    0.870796 -0.0538531 -0.0810775  -0.426482 
H -3.3597    -1.95265    2.68758   0.158704   0.339621    0.722133 
H -3.761     -2.03718    5.20433  -0.252839   0.148216   -0.189596 
H  0.281061  -0.686082   5.76447  -0.569172  -0.188969   -0.52986  
H  0.595746  -0.492966   3.3336    0.239924   0.154926   -0.276363 
H -3.03832    1.46607   -0.923836 -0.514921   0.273222    0.700015 
H -2.78593    1.97233   -3.29113   0.179217   0.0460036   0.145195 
36
Energy=-232.266738679 Properties=species:S:1:pos:R:3:forces:R:3
C -6.72253   -0.0741486 -1.37522     -0.490582   0.860167   -1.47688    
N -6.01426   -0.820438  -0.408106    -1.71649   -0.280976   -0.000174942
C -6.65554   -1.75943    0.447382    -1.04951    0.345332    0.431222   
C -4.66977   -0.642654  -0.298511     2.55976    0.193458    0.800635   
C -4.12853    0.33646    0.608654    -0.642077  -1.44416    -0.405986   
C -2.77189    0.437398   0.738001     1.25464    0.603505    0.430128   
C -1.87175   -0.345792  -0.00252644  -1.08857   -0.0169188  -0.944973   
C -0.423895  -0.168646   0.0606503    0.289943   0.630618    0.294778   
C  0.325738   0.924312  -0.142429    -0.171639  -0.122261   -0.113082   
C  1.77152    0.997343   0.0696416    0.788467  -0.38975     0.104792   
C  2.61546   -0.0207608 -0.417323    -1.94917   -0.499061   -0.31345    
C  3.95109   -0.118842  -0.145047     0.8382     0.936162   -0.506064   
C  4.56146    0.956635   0.484755    -2.13394    1.42215     0.800069   
N  5.96283    0.971731   0.714011     0.859747   0.371325    0.909294   
O  6.3199     0.907652   1.88598     -0.172346   0.0440679  -0.783955   
O  6.71342    1.09033   -0.234788    -0.36519   -0.24986     0.207818   
C  3.72702    2.0486     0.971235     2.02156   -0.883682   -0.199329   
C  2.37051    2.06692    0.762938     0.264826  -0.789612   -0.416132   
C -2.42079   -1.32461   -0.868771    -0.415062   0.774225    0.6188     
C -3.79038   -1.51654   -1.00086     -0.208531   1.75449     0.790374   
H -6.84682   -0.659138  -2.31282     -0.742427  -0.152736    0.315231   
H -6.02701    0.682823  -1.73715     -0.0303061  0.560554    0.260322   
H -7.70943    0.467393  -1.11252      1.3777    -1.11762     0.0976318  
H -7.18186   -2.64169   -0.000577676  0.73443    0.547398   -0.000579669
H -5.95753   -2.01629    1.21619      0.574411  -0.826355    0.168775   
H -7.39937   -1.1968     1.01313     -0.756269  -0.0240633   0.0744143  
H -4.71262    0.8916     1.35355     -0.201775  -0.244505   -0.904988   
H -2.38823    1.17286    1.48123     -0.0532737 -0.618824   -0.694104   
H  0.0535491 -1.03583    0.453917     0.567776  -0.626274    0.0783095  
H -0.0634804  1.85007   -0.526347    -0.534586   0.163001    0.0920094  
H  2.09006   -0.762043  -1.04784      0.585667   0.187208    0.524633   
H  4.59098   -0.877674  -0.563838    -0.167194  -0.271138    0.0325976  
H  4.23477    2.87672    1.49896     -0.367115  -0.591182   -0.390732   
H  1.80446    2.89634    1.12661     -0.315899   0.193789    0.107113   
H -1.80281   -1.89992   -1.50734      0.752269  -0.445309   -0.21955    
H -4.20716   -2.21989   -1.70933      0.102557   0.00682884  0.231029   
36
Energy=-232.086358987 Properties=species:S:1:pos:R:3:forces:R:3
C -1.84293   -4.86403    2.59973   -1.30484   -2.09207    0.781415  
N -0.717896  -4.49969    1.81899    0.358447   0.775687   1.07679   
C  0.462293  -5.27773    1.6686     0.456478  -0.0486755 -0.144837  
C -0.782319  -3.24988    1.28506    0.880372   2.7019    -0.998522  
C -0.27094   -2.11374    2.00771    0.138182  -1.24438   -1.0478    
C -0.293941  -0.885762   1.40859    0.255409   1.57103   -0.205319  
C -0.829472  -0.668122   0.128802  -1.15445   -1.5182     0.156315  
C -0.986757   0.651057  -0.48119   -0.0106961  0.441482   0.571801  
C -1.97213    1.55789   -0.414529   0.167113  -0.114183  -0.634641  
C -1.90452    2.87274   -1.05288    0.172834   0.302678  -0.0767092 
C -0.817286   3.26489   -1.85912    0.360349  -1.69117    0.522218  
C -0.617979   4.53162   -2.3317    -0.639689   0.31802   -0.671053  
C -1.64994    5.44676   -2.17863   -1.41159   -0.746796   1.95226   
N -1.55737    6.7618    -2.70682   -0.712625   0.327495  -0.46239   
O -2.59954    7.21707   -3.16697    0.486386   0.0172573  0.307321  
O -0.486454   7.33694   -2.71267   -0.149272  -0.313135   0.0313346 
C -2.81005    5.0668    -1.38171    0.822909   1.35834   -1.29063   
C -2.93229    3.81173   -0.839732   0.781173   0.214082  -0.443591  
C -1.30152   -1.80128   -0.580447   0.235916   0.170216   1.10553   
C -1.25192   -3.08433   -0.049987   0.241174   0.743411   1.81438   
H -1.5522    -5.57561    3.40339    0.0810962  0.838576   0.23803   
H -2.35644   -5.5581     1.93465   -1.23871   -0.210699  -0.15976   
H -2.63562   -4.12169    2.99573    1.93      -0.624494  -0.762492  
H  1.06343   -5.54128    2.57704   -0.757611   0.138061  -0.395863  
H  0.147431  -6.1253     1.097      0.1141    -1.47273    0.0856837 
H  1.13963   -4.78715    0.968273   0.0425732  0.485918   0.250947  
H  0.312522  -2.17143    2.93532   -0.75906   -0.484447  -0.303301  
H  0.15067   -0.0374706  1.97709   -0.478493  -0.47877   -0.612799  
H -0.0737188  0.938937  -0.948217   0.580062   0.285644  -0.437704  
H -2.92587    1.36784    0.0439235 -0.038521  -0.294011   0.285563  
H -0.111777   2.44112   -2.07533   -0.167604   0.93138   -0.0104699 
H  0.193931   4.80334   -2.98564    0.259129  -0.10408    0.149563  
H -3.60223    5.82612   -1.24766    0.58526   -0.527246  -0.135754  
H -3.80808    3.57722   -0.27528   -0.212551  -0.185426   0.270822  
H -1.78087   -1.69992   -1.51885   -0.126247   0.384468  -0.804271  
H -1.67073   -3.93732   -0.567032   0.212997   0.144851  -0.00207286
36
Energy=-232.230334442 Properties=species:S:1:pos:R:3:forces:R:3
C -0.701254   1.62038   5.40731   0.40596     0.791189     1.92512  
N -0.0295076  0.573201  4.7345   -0.654171    0.19698     -1.15242  
C  0.836538  -0.42247   5.27302  -0.332485   -0.310521     1.74799  
C -0.258899   0.513091  3.39471   0.0108782  -0.563743    -2.94372  
C  0.637965   1.15056   2.46529  -0.50544    -1.21329      0.827818 
C  0.408962   1.01018   1.12541   0.261729    0.249931    -1.72244  
C -0.686483   0.301522  0.605971 -1.58588    -1.18552      0.603173 
C -1.09451    0.151702 -0.794885  0.800989    0.720522     0.759782 
C -1.95755   -0.655556 -1.42832   0.364629   -0.173583    -0.5582   
C -2.14612   -0.638059 -2.87963  -0.205465    0.187264     0.0245805
C -1.54928    0.328903 -3.71309   0.594186    0.428089     1.56607  
C -1.84285    0.501115 -5.03667   0.533616   -0.844892    -0.596261 
C -2.62946   -0.46165  -5.65326  -1.46164    -1.64362      1.67221  
N -2.91553   -0.425874 -7.0436    0.347038    0.499545    -0.309464 
O -2.09046    0.145324 -7.74936  -0.43682    -0.2671       0.200893 
O -3.94608   -0.927894 -7.4481    0.193396   -0.0762507    0.0633773
C -3.2361    -1.50156  -4.83112   0.264004    0.733348    -1.70716  
C -2.99449   -1.58675  -3.4827    0.260809    0.686808    -0.549801 
C -1.5426    -0.344344  1.53324   0.742805    0.611689     0.832789 
C -1.33029   -0.288562  2.90506   0.935681    1.51742     -0.499924 
H -0.679371   2.60086   4.88299  -0.437101   -0.878888    -0.413755 
H -0.0128541  1.84664   6.22135  -0.206417    0.115463     0.902335 
H -1.74208    1.4468    5.87931   1.194      -0.114978    -0.93807  
H  1.29114   -1.2315    4.64462  -0.678885    1.39767      0.0510485
H  1.55088    0.144029  5.83252   1.51562     0.0286007    0.225068 
H  0.279576  -0.913319  6.07225  -0.229209   -0.780161     0.177603 
H  1.607      1.5916    2.73113  -0.841928    0.000917656  0.430954 
H  1.14713    1.47757   0.434673 -0.709983   -0.398521     0.33465  
H -0.598359   0.900334 -1.36761   0.402386    0.344683    -0.590848 
H -2.51361   -1.43427  -0.938108 -0.00671488 -0.0858132    0.259434 
H -0.809667   0.963008 -3.18968  -0.610151   -0.0772042   -0.782286 
H -1.34301    1.21461  -5.67049  -0.040334    0.264533     0.134518 
H -3.88521   -2.23604  -5.34229   0.491531    0.538961     0.325433 
H -3.45138   -2.37547  -2.92613  -0.128361   -0.194553     0.315775 
H -2.42461   -0.835522  1.21472  -0.441079   -0.451542    -0.495792 
H -2.02044   -0.728535  3.61248   0.192806   -0.0534379   -0.120472 
36
Energy=-233.099923519 Properties=species:S:1:pos:R:3:forces:R:3
C  0.551117  -0.876753    5.64089  -0.295442  -0.136136  -0.616907  
N  1.42205    0.0279138   4.90191  -0.235408  -0.0369115  3.06379   
C  2.53496    0.639959    5.60505  -0.266146   0.0184151 -0.0175535 
C  1.31285    0.122927    3.54041  -0.305962   1.4289    -1.38433   
C  1.85993   -0.81522     2.67846   0.530751  -0.20031    0.217282  
C  1.81855   -0.680138    1.31479  -0.104318  -0.149813  -0.484157  
C  1.1431     0.384413    0.717597 -0.0607537  0.771862   0.754071  
C  1.00568    0.585192   -0.691496 -0.161807   0.0657541 -0.877049  
C  1.09324   -0.393366   -1.6239   -0.116596   0.148174   0.217353  
C  0.993623  -0.260004   -3.05495   0.210896  -0.0649621 -0.00437015
C  0.942244   0.992123   -3.67425  -0.15175    0.675702   0.0630317 
C  0.864823   1.14012    -5.03839   0.0451502 -0.140816  -0.250854  
C  0.915784  -0.00999252 -5.842     0.218084   0.793751   0.476577  
N  0.996182   0.164489   -7.25364  -0.510559  -0.163147  -0.156227  
O  1.11619    1.28124    -7.68857   0.232524   1.17578    0.110731  
O  0.895799  -0.787511   -7.98722   0.026372  -1.18949   -0.00149805
C  0.975331  -1.2541     -5.23244   0.0794559 -0.897332  -1.25221   
C  1.01726   -1.40581    -3.87798  -0.356201   0.612766   0.429433  
C  0.637351   1.38872     1.57305  -0.284153  -0.290148   0.820447  
C  0.720879   1.2842      2.95913   0.408632  -1.67944   -0.82225   
H -0.51433   -0.601036    5.50721   0.330944   0.234481   0.246225  
H  0.748616  -1.01604     6.72805   0.208034   0.389482  -1.04846   
H  0.659711  -1.79961     5.10055  -0.171267  -1.18928    0.260549  
H  2.47647    1.68624     5.37462   0.169478   0.972426   0.258628  
H  2.52091    0.498734    6.72347  -0.13786   -0.0756358 -1.38344   
H  3.47193    0.302657    5.16031   0.318162  -0.313033   0.324815  
H  2.45916   -1.61389     3.08953  -0.181643  -0.206376   0.141622  
H  2.33816   -1.40706     0.700869 -0.137595   0.0721652  0.00305342
H  0.75926    1.62194    -0.970606  0.186426  -0.614703  -0.0115999 
H  1.21607   -1.41789    -1.30465   0.117152  -0.0299956  0.197176  
H  0.960198   1.90148    -3.07378  -0.0652546 -0.352233  -0.0844531 
H  0.769868   2.12287    -5.50021   0.141089  -0.352317   0.122356  
H  1.01029   -2.13289    -5.88856  -0.0152137  0.34373    0.260845  
H  0.998853  -2.3961     -3.46428   0.145064  -0.101046   0.21364   
H  0.0587637  2.22456     1.19254   0.28211   -0.107076  -0.233103  
H  0.233738   1.98706     3.58197  -0.0923959  0.586819   0.446838  
36
Energy=-232.325109329 Properties=species:S:1:pos:R:3:forces:R:3
C  5.67894   -1.12199    3.68246    -0.533287   -0.301509   -0.285245   
N  4.67077   -0.0987835  3.43809     1.17849     0.12042     2.51506    
C  4.68342    1.12073    4.22754    -0.0964375  -0.39152    -0.134199   
C  3.82993   -0.20927    2.36318    -2.10924    -0.163995   -0.498673   
C  4.21809    0.117025   1.07274     0.376657    0.350955    0.277674   
C  3.3543     0.0811372  0.00871969 -0.862964   -0.215746   -0.855302   
C  2.04297   -0.369565   0.161697   -0.716154    1.26985     2.18528    
C  0.894793  -0.388617  -0.731518    0.266578    0.0395249  -2.41175    
C -0.0882135  0.50786   -0.985788    0.632351   -1.02116     1.0715     
C -1.20769    0.290011  -1.89266     0.748905    0.257884   -0.977348   
C -2.44314    0.927369  -1.74622     0.103248    0.221109    0.699528   
C -3.41483    0.889484  -2.71738    -0.22275    -0.387235   -0.54239    
C -3.12418    0.249367  -3.93266     0.050765    0.71254     1.1444     
N -4.08905    0.362129  -4.97494    -0.273216   -0.593603   -0.944625   
O -5.17526   -0.13478   -4.82025    -0.669443   -0.28821     0.883824   
O -3.78507    0.896292  -6.01262     0.877743    0.500219   -0.263238   
C -1.89662   -0.377143  -4.0859     -0.389023   -0.380726   -1.5943     
C -0.943424  -0.371037  -3.11085    -0.48825    -0.0523844   0.874208   
C  1.60372   -0.641851   1.47666     0.913766   -0.400841    0.765732   
C  2.4616    -0.558027   2.57035     1.16976    -0.132282   -1.58384    
H  5.20462   -2.07926    3.97863     0.0799044   0.303542    0.285884   
H  6.49255   -0.889369   4.40651    -0.871863    0.22192    -0.621823   
H  6.07007   -1.30889    2.69885     0.91664    -0.351132   -0.426218   
H  4.77089    1.90826    3.5041     -0.267516    0.99135    -0.236229   
H  3.78829    1.31115    4.88594     0.756593   -0.419653   -0.495542   
H  5.61836    1.14471    4.7886     -0.330923   -0.0885091   0.32639    
H  5.19686    0.544991   0.915267    0.20666    -0.232838    0.000949128
H  3.7003     0.428506  -0.958198   -0.0951308  -0.126355   -0.0050704  
H  1.0534    -1.26429   -1.38076    -0.852059    0.14105     0.0289974  
H -0.13908    1.41572   -0.402804   -0.0133224  -0.00949058  0.212888   
H -2.66984    1.48007   -0.834649    0.210491   -0.19965    -0.138686   
H -4.39263    1.34568   -2.56287     0.366429   -0.0736736  -0.0764193  
H -1.70216   -0.871306  -5.04609    -0.021378    0.195236    0.384517   
H -0.038181  -0.927021  -3.26436     0.214326    0.141658    0.0225251  
H  0.614562  -1.04141    1.67688    -0.00850535  0.314319   -0.295342   
H  2.14557   -0.878461   3.52779    -0.247842    0.0489339   0.706887   
36
Energy=-232.442481233 Properties=species:S:1:pos:R:3:forces:R:3
C  5.73066   2.33715   -2.43458    1.34101     0.0652245  0.457497 
N  5.66486   1.72469   -1.11114    0.431576    0.0785771 -0.387382 
C  6.71994   1.85751   -0.120574  -0.0876132   0.300291  -0.348553 
C  4.46078   1.19676   -0.72887   -0.994176   -1.85838    0.84398  
C  3.40071   1.98223   -0.302637   0.308733    0.398814   0.358676 
C  2.22244   1.45053    0.154003  -0.753251   -0.340212   0.0103175
C  2.00006   0.0734424  0.136291   1.56727    -0.31994   -0.702568 
C  0.781449 -0.600174   0.471842  -1.67204    -0.186835   0.389842 
C -0.450816 -0.310453  -0.0100401  1.96562     0.343126   1.00799  
C -1.66987  -0.881301   0.526713  -1.14138    -0.851109  -0.794487 
C -2.48492  -0.295375   1.49953    0.702817    0.521234   0.124268 
C -3.69641  -0.828915   1.86886   -0.419712   -0.628927  -0.0356961
C -4.1654   -1.96358    1.1879     0.5516      1.16171    0.310186 
N -5.48986  -2.3994     1.48085   -0.491873   -0.976955  -0.0179164
O -5.77826  -2.6628     2.62021    0.3583      0.290446   1.05919  
O -6.27885  -2.55362    0.581831   0.0791202   0.209467  -1.03008  
C -3.36411  -2.54354    0.216045  -1.33367    -1.1095    -0.362358 
C -2.14605  -2.03663   -0.128486   0.342611    0.48763    0.822033 
C  3.08805  -0.751025  -0.228069   0.544142    0.445137  -0.532108 
C  4.306    -0.219488  -0.644231  -1.33063     1.40484    0.0496992
H  6.71024   2.84628   -2.53592   -0.557369    0.0525945  0.155038 
H  4.93273   3.02714   -2.79171    0.295038   -0.544854   0.788671 
H  5.81173   1.4705    -3.06526   -0.335223   -0.196344  -1.11294  
H  6.63642   2.87901    0.196892   0.291316    0.805408   0.991077 
H  6.67292   1.17828    0.777997  -0.243938    0.490119  -1.34244  
H  7.68138   1.79619   -0.631798   0.132148   -0.469733   0.154447 
H  3.5501    3.04633   -0.196311   0.00892232  0.122285  -0.284611 
H  1.46588   2.11817    0.550471  -0.0863104  -0.138683  -0.135219 
H  0.936412 -1.41701    1.19451   -0.439285    0.369724  -0.262683 
H -0.550298  0.413375  -0.805556  -0.0499009   0.195084   0.0935746
H -2.1685    0.619008   2.00114    0.116471   -0.250125  -0.19813  
H -4.29262  -0.388914   2.66825    0.164041   -0.0936202 -0.333629 
H -3.75816  -3.4311    -0.294775   0.179424    0.343971   0.169437 
H -1.54508  -2.56612   -0.843065   0.152056    0.133647  -0.184478 
H  2.98466  -1.82817   -0.313061  -0.224601    0.149256   0.289697 
H  5.06641  -0.84957   -1.02375    0.628758   -0.403363  -0.0103362
36
Energy=-232.270678224 Properties=species:S:1:pos:R:3:forces:R:3
C  3.51555  -5.20478   1.13629    -0.613793  -1.32763   -0.530721 
N  2.49137  -4.68201   0.23633    -0.257586   0.166305   0.454836 
C  1.53432  -5.51017  -0.478155    0.379466  -0.105395   0.49304  
C  2.29329  -3.32741   0.257471   -0.123294   1.99014   -1.35331  
C  1.58208  -2.69066   1.26302    -0.300061  -0.402544   0.128148 
C  1.31681  -1.34573   1.24414    -0.168195   0.908975  -0.129738 
C  1.82641  -0.526144  0.236808   -0.451162  -1.40864   -1.34037  
C  1.54545   0.867738 -0.00940309 -0.415347   2.01695    1.23746  
C  0.343771  1.49258  -0.0217077   0.377131  -1.4381     0.139442 
C -0.010955  2.88517  -0.169604    0.811974   0.976713  -0.533995 
C  0.667762  3.81776   0.620086    0.331218  -0.0952008  0.311452 
C  0.447842  5.17074   0.520789   -0.393866   0.68286   -0.325612 
C -0.437358  5.63605  -0.464628    0.552359  -0.928022   0.72947  
N -0.556904  7.04288  -0.656254   -0.0908536  1.11017    0.0190778
O  0.172082  7.56086  -1.46308     0.65886   -0.282943  -0.777821 
O -1.32189   7.69605   0.00908519 -0.637299  -0.421229   0.622023 
C -1.10672   4.71507  -1.25624    -0.625313   1.28417   -0.746393 
C -0.916694  3.3701   -1.13671     0.360391  -0.742595   1.03422  
C  2.49489  -1.16027  -0.834284    0.702308  -0.720005   0.444969 
C  2.72361  -2.53381  -0.847931   -0.490059   0.534909   1.83386  
H  3.23785  -6.23744   1.4288     -0.0461197  0.422771   0.205713 
H  3.82865  -4.64874   2.04904    -0.745141   0.0296098 -0.939845 
H  4.33526  -5.33044   0.4524      1.25633   -0.0532052  0.195919 
H  1.30341  -6.279     0.233745   -0.764009  -0.761731   0.301085 
H  0.581561 -5.01251  -0.818143    1.3376    -0.176321   0.440993 
H  2.04404  -6.02255  -1.29494    -0.1673     0.165811  -0.508952 
H  1.10139  -3.29028   2.02151     0.239818  -0.10559    0.211128 
H  0.684464 -0.926115  2.01832     0.144976   0.109664  -0.0347156
H  2.48773   1.43832  -0.00425396 -0.574366   0.15838   -0.526648 
H -0.556885  0.908105  0.0960646  -0.0266007 -0.58153   -0.194337 
H  1.40286   3.484     1.35225    -0.293093  -0.0935938 -0.204496 
H  0.945893  5.87886   1.18306    -0.0916277 -0.233134  -0.265715 
H -1.79407   5.11111  -2.01432     0.252446  -0.248654   0.281384 
H -1.51064   2.7053   -1.73455     0.0944028 -0.24166   -0.139131 
H  2.96172  -0.591837 -1.63248    -0.377799   0.178113   0.101162 
H  3.32666  -2.97136  -1.59902     0.153601  -0.36782   -0.63358  
36
Energy=-232.62291729 Properties=species:S:1:pos:R:3:forces:R:3
C  4.81557    -3.13542  -3.31489   0.0959192  0.862392   -0.369617 
N  4.95654    -2.02146  -2.38341   0.786118  -1.41688    -0.547965 
C  6.20134    -1.28453  -2.25028  -0.421534  -0.520091   -0.0323231
C  3.833      -1.59813  -1.72531  -0.814084   0.333284    2.38352  
C  2.89922    -0.753475 -2.30583   0.447043   0.297111   -0.356987 
C  1.81518    -0.26705  -1.62186  -0.558803   0.270287    0.451714 
C  1.55168    -0.668658 -0.31212   1.55839    0.0719033   0.204652 
C  0.519413   -0.164475  0.553731 -1.85845    0.527812    0.250425 
C -0.00291483  1.08524   0.551956  1.1065    -0.40537    -0.0262493
C -0.98792     1.71332   1.41995  -0.781618  -1.21975     0.571594 
C -2.12217     2.25976   0.812605  0.0759182  0.363073   -0.492005 
C -3.19827     2.71953   1.5333   -0.317504   0.0500098   0.547834 
C -3.1872      2.56386   2.92857   0.184685  -0.113785   -0.989504 
N -4.36557     2.90128   3.65476  -0.397857   0.489686    0.303038 
O -5.4283      2.56659   3.19729  -0.499959  -0.547623   -0.860006 
O -4.2948      3.5461    4.67148   0.860564   0.195959    0.689819 
C -2.06767     2.01451   3.535    -0.630736   0.320345    1.44815  
C -0.983742    1.58912   2.82543   0.318946   0.231727   -1.01675  
C  2.52355    -1.4732    0.323789  0.176836  -0.783147   -0.644066 
C  3.65429    -1.92962  -0.348701 -1.36316    0.689104   -1.3132   
H  3.85243    -3.09882  -3.8627    0.195476  -0.00923193  0.618208 
H  4.97908    -4.17569  -2.95236  -0.0260732  0.750066    0.193904 
H  5.55149    -2.85407  -4.04611   0.555169  -0.728274   -0.762299 
H  5.91306    -0.252365 -2.30263   0.0973649  0.848344    0.330583 
H  6.79832    -1.46217  -1.31056  -0.553373  -0.118438   -0.824088 
H  6.79074    -1.46131  -3.15074   0.305689  -0.232381    0.27767  
H  3.09866    -0.352597 -3.2884   -0.0515905 -0.24221    -0.225524 
H  1.16978     0.454922 -2.10921  -0.0943369 -0.16865     0.0721273
H  0.0555399  -0.97835   1.1333    0.232284   0.705965    0.246553 
H  0.403611    1.82684  -0.119934  0.285666  -0.103984   -0.38322  
H -2.17851     2.3377   -0.273019  0.199519  -0.0449496   0.269743 
H -4.05025     3.19292   1.04532   0.225129  -0.27448     0.163925 
H -2.08931     1.90998   4.62706   0.0535071  0.0391399  -0.432176 
H -0.122065    1.23113   3.35599   0.149274  -0.264098   -0.0998701
H  2.37294    -1.86712   1.32394  -0.141505   0.391897   -0.0158426
H  4.30788    -2.62489   0.108118  0.600589  -0.244771    0.368227 
36
Energy=-232.52049692 Properties=species:S:1:pos:R:3:forces:R:3
C -0.93999    5.2843   -0.0926044  0.21689   -0.486469   0.3031   
N -0.0293976  4.66506  -1.04683   -0.84272    1.65755   -1.18322  
C  0.575686   5.44553  -2.1126    -0.300314  -0.0360948  0.528786 
C  0.42774    3.39336  -0.826732   0.052692  -2.12467   -0.746399 
C  1.46128    3.11147   0.0534483  0.351611   0.562387  -0.333628 
C  1.97139    1.84936   0.215989   0.230373  -1.06268    0.118134 
C  1.41285    0.756817 -0.447722  -1.66779    1.12054   -0.725394 
C  1.68506   -0.649079 -0.299773   1.22445   -1.47061    0.617603 
C  1.20132   -1.52357   0.614499   0.228677   1.11261   -0.833723 
C  1.62785   -2.88558   0.812851  -0.176273  -0.464625   0.202561 
C  2.87591   -3.35613   0.394602   0.271338   0.362987  -0.446585 
C  3.2876    -4.65012   0.606413  -0.0788534 -0.590699   0.397497 
C  2.45167   -5.50895   1.33769    0.300002   1.01175   -0.515579 
N  2.94262   -6.8019    1.68003    0.342756  -0.9608    -0.0295085
O  3.84738   -6.8675    2.47238    0.586044   0.643768   0.617777 
O  2.4985    -7.79054   1.15102   -0.8757    -0.0392252 -0.538903 
C  1.21606   -5.04414   1.76212   -0.28297   -1.4597     0.68078  
C  0.790014  -3.77102   1.52338    0.44211    0.535713  -0.710744 
C  0.405461   1.02713  -1.40077   -0.482427   0.787449   0.289955 
C -0.0828523  2.31448  -1.60915    1.05423    0.111172   1.65658  
H -1.76275    4.59608   0.187548   0.180778   0.208667  -0.525888 
H -1.37857    6.27244  -0.360091   0.62649   -0.874859  -0.149375 
H -0.332334   5.35066   0.791569  -0.045679   0.745779   1.09289  
H  0.0379129  6.37293  -2.06852    0.095904   0.777647  -0.135898 
H  1.68058    5.64506  -2.01064   -0.901311  -0.401829  -0.0183067
H  0.32375    5.01644  -3.0831     0.451387  -0.246544  -0.155184 
H  1.97772    3.93094   0.530628  -0.176435   0.0944611  0.228196 
H  2.83423    1.71228   0.857872  -0.173179  -0.144092   0.083327 
H  2.42666   -0.959468 -1.05287   -0.206367  -0.32134    0.455973 
H  0.388918  -1.2196    1.25814    0.0391921  0.241229   0.0981941
H  3.56637   -2.69127  -0.124109  -0.324064  -0.0921452  0.106592 
H  4.24139   -5.01412   0.224477  -0.269012   0.170682   0.217348 
H  0.585337  -5.74127   2.32795    0.189935   0.317166  -0.234014 
H -0.201863  -3.48946   1.82179   -0.0735542  0.22983    0.115318 
H -0.112965   0.230536 -1.92502    0.384753  -0.0943877  0.0773078
H -0.915924   2.47825  -2.24036   -0.392954   0.179382  -0.605568 
36
Energy=-232.200337406 Properties=species:S:1:pos:R:3:forces:R:3
C  1.894    -2.07973   -5.41283    1.4614     0.145076  -0.787717 
N  2.75751  -1.69734   -4.29883   -0.619684   0.290862   0.348229 
C  4.20947  -1.66218   -4.35183   -0.558159  -0.0895622 -0.534991 
C  2.1321   -1.14272   -3.21444   -0.26652   -0.07913    2.47559  
C  1.71544   0.179387  -3.18602    0.364563   0.119091  -0.296144 
C  1.16006   0.756513  -2.07335   -0.656862   0.345403   1.05902  
C  0.909881  0.0074011 -0.923403   2.25336   -1.59506    0.401402 
C  0.466097  0.357022   0.418516  -1.22494    1.91443    0.433682 
C  1.12129   0.628292   1.57254   -0.595736  -0.819311  -2.04667  
C  0.48142   1.06493    2.79088    0.270312   0.393411   0.867536 
C -0.538995  0.374207   3.45092   -0.212635  -0.432184  -0.608357 
C -1.07148   0.802992   4.64313   -0.0741758  0.540113   0.44399  
C -0.515653  1.93669    5.25706   -0.530113  -0.846924  -0.712695 
N -0.987688  2.29531    6.55288   -0.088131   0.051077   0.587579 
O -0.165712  2.54097    7.39828    1.14537    0.365941   0.245899 
O -2.16653   2.28599    6.80735   -0.793082  -0.233264  -0.683069 
C  0.502634  2.62047    4.61018    0.228857   0.995593   1.29653  
C  1.00966   2.21737    3.41028   -0.535108  -0.573645  -0.396972 
C  1.38737  -1.32219   -0.903117   0.0850128 -0.60038   -1.2013   
C  1.99931  -1.90043   -2.0123    -0.995891   1.56649   -0.633021 
H  2.19137  -1.51839   -6.32143   -0.345925   0.144425   0.116283 
H  0.78397  -2.05383   -5.32632    1.18685    0.214334   0.664157 
H  2.25134  -3.07874   -5.58519   -0.532742  -0.998937  -0.586218 
H  4.40533  -1.39632   -5.3727     0.705941   0.457195  -0.684861 
H  4.7264   -0.931759  -3.66606   -1.00176   -0.83617   -0.550069 
H  4.59899  -2.67491   -4.24183    0.29133   -0.0979606  0.464291 
H  1.95722   0.820208  -4.02078   -0.20343   -0.0750835 -0.218372 
H  0.933076  1.81644   -2.09159   -0.110002  -0.0788857  0.0812625
H -0.609862  0.565777   0.308017   0.121501  -0.0175859  0.892129 
H  2.19596   0.525403   1.60671    0.0857413  0.070796  -0.0528061
H -0.946956 -0.541172   3.02258    0.199624   0.276449  -0.0792341
H -1.90431   0.28179    5.11519    0.345001   0.131806  -0.0977404
H  0.912734  3.50426    5.11486   -0.149631  -0.332529  -0.232195 
H  1.75354   2.82362    2.92939    0.209877  -0.098553  -0.140745 
H  1.19261  -1.98599   -0.0666932  0.111529   0.395955   0.12417  
H  2.24301  -2.92991   -2.01659    0.428265  -0.613288   0.0414287
36
Energy=-232.351042377 Properties=species:S:1:pos:R:3:forces:R:3
C  0.651075  -5.43372   1.48946   -0.346605    0.501841  -0.312171 
N  0.59648   -4.22449   2.30074   -0.806027   -2.34838    1.12806  
C  0.376921  -4.34819   3.73115   -0.130293    0.103953  -0.493716 
C  0.934123  -3.017     1.75067   -0.865332    1.9713    -0.379598 
C  2.24971   -2.6254    1.55501    0.151905   -0.180829   0.569081 
C  2.58971   -1.38624   1.07706    0.240747    1.231     -0.46388  
C  1.61076   -0.473937  0.68273   -2.8744     -0.622588  -0.0781102
C  1.62973    0.825764  0.0342458  1.81819     1.24038   -0.0897454
C  0.958618   1.367    -1.01041    1.0649     -1.8142     1.34897  
C  1.34332    2.61328  -1.64469   -0.930748    1.29014    0.0606499
C  2.02615    2.73104  -2.85872    0.176671   -0.855691   0.0438157
C  2.23202    3.94085  -3.47737   -0.16196     0.535484   0.0567685
C  1.66838    5.09196  -2.90432    0.511434   -1.14486   -0.672738 
N  1.78525    6.30893  -3.63652   -0.507543    0.567029   0.0647636
O  1.699      7.34776  -3.03314   -0.0274075   0.645966   1.03731  
O  1.89049    6.2875   -4.83776    0.306253   -0.830182  -0.639486 
C  0.982787   4.97897  -1.70427   -0.25738     1.74411    0.0644487
C  0.806564   3.78481  -1.07003    0.783096   -0.513909  -0.257894 
C  0.265076  -0.822021  0.936097  -0.293825   -1.5569     0.0272548
C -0.0861385 -2.05943   1.46957    1.75935    -0.15621   -0.447176 
H -0.273499  -5.53487   0.886139   0.0218686  -0.187623   0.371061 
H  0.848014  -6.40197   2.0033    -0.0651291   1.02637   -0.0237634
H  1.4176    -5.20748   0.770659   0.652431   -0.467238  -0.503877 
H  0.922128  -3.53395   4.16816    0.00473007  0.622479   0.569773 
H -0.695156  -4.31358   4.07822    0.822791   -0.181429  -0.444592 
H  0.88967   -5.24879   4.07097   -0.40242    -0.224614   0.110549 
H  3.04264   -3.26301   1.91645    0.034514   -0.224685  -0.215001 
H  3.63794   -1.11428   1.02669   -0.0523091   0.0144149 -0.207012 
H  2.40284    1.39449   0.574926   0.0334517   0.46266   -0.902778 
H  0.125862   0.829082 -1.43916    0.122109   -0.168679  -0.298144 
H  2.42265    1.84406  -3.35255   -0.109606    0.100068   0.308944 
H  2.81445    4.01934  -4.39536   -0.290222   -0.0284935  0.266265 
H  0.557646   5.89777  -1.28113    0.160661   -0.348241  -0.164536 
H  0.321772   3.77054  -0.11247   -0.197226   -0.204188   0.0564602
H -0.557792  -0.190053  0.617242   0.331187    0.147144   0.173127 
H -1.10216   -2.3453    1.5419    -0.677848   -0.145399   0.336922 
36
Energy=-232.702078473 Properties=species:S:1:pos:R:3:forces:R:3
C -0.229479   4.88314  -2.5988    -0.422931  -0.392537    0.2874    
N  0.270885   4.69582  -1.24235    0.555803   1.44448    -1.10113   
C  0.290545   5.805    -0.304656   0.0626351 -0.349005   -0.565343  
C  0.594107   3.43211  -0.826164   1.93245   -1.17775     0.832064  
C -0.356263   2.52223  -0.388781  -0.362253   0.53064     0.366773  
C -0.0260092  1.28515   0.10124    0.224424  -0.806386    0.047485  
C  1.29755    0.844404  0.108932   0.546386   1.45682    -0.672609  
C  1.76107   -0.457868  0.483314  -0.159108  -1.55598     0.567133  
C  1.26745   -1.63856   0.0395489  0.200389   1.85568     0.856913  
C  1.65784   -2.92522   0.569702   0.264707  -1.18198    -0.647848  
C  1.35159   -3.4006    1.84807   -0.141516   0.793073    0.299219  
C  1.68095   -4.66822   2.26452    0.156115  -0.514676   -0.232497  
C  2.28022   -5.54241   1.34376   -0.724872   0.811729    0.937163  
N  2.48642   -6.88847   1.76371    0.0828004 -0.617032   -0.512646  
O  3.4116    -7.49888   1.29239    1.02676   -0.0451768  -0.65811   
O  1.70314   -7.41608   2.51378   -0.724519   0.494399    0.677989  
C  2.57832   -5.07804   0.071588   0.724642  -1.52234    -0.446255  
C  2.2842    -3.80974  -0.33369   -0.126754   0.447084    0.752826  
C  2.2902     1.77705  -0.266623  -0.312977   0.567101   -0.560973  
C  1.96603    3.05422  -0.717039  -1.59585   -1.1571      0.0446075 
H -0.281852   3.92934  -3.16147    0.479052   0.414451    0.46236   
H  0.260762   5.64887  -3.24195   -0.0407361 -0.428499    0.731396  
H -1.25552    5.13504  -2.40083   -0.926303   0.696264   -0.754606  
H  0.0060288  5.37522   0.636386   0.139874  -0.0702006   0.819717  
H  1.2704     6.3505   -0.189271  -0.790083  -0.444333   -0.35036   
H -0.525797   6.47848  -0.568251   0.2827     0.331252   -0.157451  
H -1.38365    2.84288  -0.301629  -0.116556   0.0203681  -0.28308   
H -0.810978   0.655164  0.504035   0.124183  -0.10719    -0.141017  
H  2.5969    -0.419495  1.19983   -0.415782  -0.371007   -0.294507  
H  0.53209   -1.6399   -0.751595  -0.0822396 -0.00406808  0.00596355
H  0.834248  -2.75948   2.56161    0.196207   0.035484   -0.293637  
H  1.4834    -5.00246   3.28302   -0.0325488  0.0689943  -0.389041  
H  3.0496    -5.78502  -0.622707  -0.16277    0.277876    0.267049  
H  2.59662   -3.48941  -1.30936   -0.172596   0.150029   -0.166618  
H  3.33762    1.50021  -0.333252  -0.183872  -0.196703    0.298692  
H  2.71436    3.69444  -1.10353    0.495134   0.546235   -0.0270246 
36
Energy=-232.374816877 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82987    -1.47786  -0.188119  0.998072    0.340389    0.85595  
N  5.98557    -0.71611   0.727776  1.19084     0.107267   -0.384062 
C  6.54526     0.124373  1.77169  -0.0512168  -0.453017   -0.505315 
C  4.65174    -0.655741  0.424644 -2.11468    -0.292396    1.00063  
C  4.14567     0.174881 -0.563465  0.405105    0.392384    0.0320672
C  2.80312     0.293663 -0.814425 -0.857368    0.0240988  -0.0618712
C  1.87164    -0.488035 -0.130725  1.02045     0.299593    1.50381  
C  0.43466    -0.3989   -0.191799 -1.85683     0.46983    -1.42199  
C -0.321957    0.722383 -0.261677  1.64273    -0.459386    0.495302 
C -1.75377     0.929824 -0.347384 -1.20045    -1.24143    -0.01957  
C -2.33323     0.800681 -1.61291   0.255383    0.080191   -0.376507 
C -3.69089     0.868367 -1.8153   -0.751137    0.00534387  0.262237 
C -4.53035     0.996441 -0.69725   0.965311   -0.146226   -0.58184  
N -5.93883     0.916436 -0.89634  -0.822469    0.234719   -0.246675 
O -6.3754     -0.059288 -1.45137   0.326593   -0.944127   -0.434432 
O -6.65955     1.82397  -0.562507  0.230382    0.794569    0.678089 
C -3.96049     1.11641   0.561237 -1.51194     0.231497    0.553375 
C -2.61212     1.08446   0.761735  1.03743     0.266686   -0.789744 
C  2.35522    -1.29045   0.926863  0.84279    -0.509836   -0.395619 
C  3.71335    -1.37726   1.22196  -0.19735     0.802396   -1.78884  
H  7.86489    -1.08579  -0.124256 -0.422641    0.0631716  -0.288196 
H  6.56164    -1.60014  -1.2621   -0.335785    0.471975    0.995976 
H  6.86994    -2.42578   0.317112  0.262215   -1.20072    -0.458776 
H  5.8381      0.921277  1.89851  -0.428189    0.437843    0.498097 
H  6.73508    -0.373098  2.76542  -0.0704681   0.18794    -0.975345 
H  7.44182     0.600407  1.37289   0.341901   -0.193057    0.309435 
H  4.81619     0.856209 -1.0656    0.18594    -0.177681   -0.216897 
H  2.46959     1.02292  -1.54398  -0.0813201  -0.167936   -0.02136  
H -0.00121094 -1.39571  -0.364584 -0.291436    0.543833    0.506997 
H  0.15855     1.68823  -0.207566  0.56498     0.113997    0.175264 
H -1.70523     0.642153 -2.48944  -0.00919351  0.104765    0.34161  
H -4.12067     0.820795 -2.81586   0.134271   -0.0999741   0.341724 
H -4.64392     1.21861   1.41356   0.32999    -0.029069   -0.300121 
H -2.22904     1.24572   1.75138   0.22709    -0.183615    0.124869 
H  1.70452    -1.96309   1.47668  -0.201117    0.365919   -0.0748996
H  4.06485    -2.07152   1.93869   0.242114   -0.239938    0.666622 
36
Energy=-234.018386787 Properties=species:S:1:pos:R:3:forces:R:3
C  4.23248   4.48149   -1.82309  -0.0647754  -0.414611    0.153234  
N  4.4505    3.07573   -2.10276  -0.12249     0.215849    0.22538   
C  5.45344   2.70506   -3.06416  -0.269263    0.326897   -0.106073  
C  3.57148   2.14582   -1.60683   0.100761   -0.169135   -0.381249  
C  3.04425   2.27607   -0.318315 -0.24407    -0.447364    0.191156  
C  2.14669   1.36058    0.183299  0.103951   -0.0683441   0.108063  
C  1.75298   0.243203  -0.569377 -0.417958    0.0974893   0.357271  
C  0.778736 -0.718397  -0.102605  0.058926   -0.38639    -0.133003  
C  0.16963  -0.74681    1.09995   0.108118   -0.287429    0.0783439 
C -0.764305 -1.75482    1.57257  -0.144806    0.547697   -0.00943558
C -1.22285  -2.84272    0.820536  0.0371991  -0.161287   -0.124883  
C -2.17115  -3.70665    1.31972   0.0876835   0.164822    0.112304  
C -2.69342  -3.50417    2.59194  -0.130287    0.00922372  0.179841  
N -3.66011  -4.41066    3.11516  -0.362788   -0.559669   -0.184311  
O -4.11078  -5.2813     2.37387   0.326168    0.537839    0.339202  
O -3.98789  -4.28366    4.28222   0.013853    0.0222744  -0.108952  
C -2.2736   -2.42851    3.37176   0.421493   -0.112695   -0.385754  
C -1.32132  -1.58134    2.8504   -0.0773226  -0.0329128   0.254971  
C  2.30995   0.105895  -1.84189  -0.132986   -0.122983   -0.432803  
C  3.17943   1.03019   -2.37286  -0.157533    0.0649624   0.616368  
H  4.17206   5.02432   -2.7618    0.228361    0.1944     -0.179017  
H  5.00522   4.91897   -1.17472  -0.0804601  -0.111557   -0.204959  
H  3.25799   4.5794    -1.34363   0.120342    0.0854546   0.0970793 
H  5.45329   1.63477   -3.14815   0.177241   -0.460485   -0.0244075 
H  5.24401   3.11498   -4.06477   0.161461    0.125414    0.194029  
H  6.43976   3.01651   -2.71135  -0.026512    0.191666   -0.139028  
H  3.38534   3.03688    0.352078  0.101715    0.446049   -0.0280504 
H  1.78869   1.50669    1.19971   0.0157081  -0.0976936  -0.286183  
H  0.542966 -1.52333   -0.800605  0.131561    0.26124     0.0345436 
H  0.416885  0.0237694  1.81746  -0.125      -0.0283203   0.0569506 
H -0.821727 -3.02787   -0.16142   0.0174664   0.0115684  -0.0845541 
H -2.53397  -4.55393    0.771352  0.00955366 -0.14906    -0.256419  
H -2.65244  -2.29844    4.36629  -0.169236    0.0371967   0.141511  
H -0.995486 -0.763692   3.46879   0.120279    0.204047   -0.00630311
H  2.00115  -0.730619  -2.46386   0.0636697   0.085347    0.135045  
H  3.5218    0.90385   -3.37979   0.119975   -0.0195008  -0.199907  
36
Energy=-232.655697975 Properties=species:S:1:pos:R:3:forces:R:3
C  4.79082    1.33633    4.43647    0.180469  -0.471884   -0.328762 
N  4.8113     1.50081    2.99597    0.436375  -0.199816   -0.0949551
C  5.72323    2.44502    2.40846   -0.139399   0.128105    0.162717 
C  3.83263    0.917537   2.23088   -0.0396333  0.159634   -0.117825 
C  3.37655   -0.373234   2.51566   -0.221767  -0.0778128  -0.616272 
C  2.38171   -0.961705   1.76776   -0.696001  -0.344217   -0.598531 
C  1.8113    -0.299125   0.669732  -1.57008    1.71068    -0.89995  
C  0.513589  -0.491075  -0.0754309  0.352361  -2.40151     0.185781 
C  0.0882756 -0.0824437 -1.2879     0.712484   1.25128     0.485319 
C -1.03952   -0.434929  -2.163     -0.571065  -1.66108     0.789899 
C -2.38531   -0.300218  -1.80234    0.328469   0.159838    0.109933 
C -3.3833    -0.911184  -2.52732   -0.018179  -0.249123   -0.560262 
C -3.0616    -1.68162   -3.63874    0.559302   0.140314    0.18981  
N -4.09566   -2.29528   -4.40301   -1.27539   -0.995091   -0.417303 
O -4.65128   -3.29025   -3.94262    0.590257   0.909341   -0.179033 
O -4.38815   -1.7962    -5.47584    0.342868  -0.103606    0.424236 
C -1.73462   -1.85146   -4.02825   -0.494219   0.597723    0.146548 
C -0.755787  -1.22659   -3.28814    0.222315   0.292129    0.0611602
C  2.29647    0.976038   0.374868   0.605391   0.609406    0.187008 
C  3.26361    1.59361    1.13347    0.0694221 -0.548233    0.10776  
H  3.87922    1.76571    4.84156   -0.111825   0.309746    0.219574 
H  5.67224    1.76209    4.93721   -0.323953  -0.100222   -0.432964 
H  4.74402    0.264673   4.63257    0.21502   -0.00270735  0.352412 
H  5.49031    3.40681    2.82475    0.100647   0.96516     0.126905 
H  6.77376    2.22406    2.65479   -0.296537  -0.204691   -0.136425 
H  5.57735    2.50031    1.32681    0.264156  -0.217108    0.254052 
H  3.84311   -0.979794   3.26334    0.0885765  0.00859942  0.358292 
H  2.08518   -1.97529    2.02724   -0.133398   0.189017   -0.119309 
H -0.0278388 -1.31531    0.391691  -0.313305   0.0126014  -0.167849 
H  0.591116   0.755542  -1.75123    0.636531   0.0112368  -0.174062 
H -2.65925    0.3038    -0.954091   0.0663351  0.011563    0.160581 
H -4.42302   -0.817857  -2.28138   -0.190218   0.146687    0.252536 
H -1.49499   -2.41615   -4.90758    0.0668918 -0.182193   -0.110566 
H  0.263133  -1.35402   -3.6086     0.241341  -0.00741742  0.127304 
H  1.85334    1.53      -0.44898    0.18881   -0.0808415   0.273737 
H  3.54773    2.59865    0.896319   0.126951   0.234494   -0.0214981
36
Energy=-233.007714116 Properties=species:S:1:pos:R:3:forces:R:3
C  4.76091   4.44743  -0.864407   -0.380677    0.0150211 -0.670936 
N  3.32473   4.42013  -0.664609    0.114017    0.0722043  0.357874 
C  2.64232   5.60008  -0.205683    0.170305   -0.0819136  0.179372 
C  2.66347   3.21793  -0.692673   -0.287662   -0.0211852  0.273403 
C  2.98856   2.24501  -1.64291    -0.514577   -0.153282  -0.0663309
C  2.34606   1.02769  -1.66905    -0.491819   -0.404841  -0.131917 
C  1.3166    0.731095 -0.762241    0.998407   -1.04264    2.20535  
C  0.880114 -0.662526 -0.412167   -0.946436    0.434848  -2.08     
C  0.615508 -1.41272   0.676473   -0.189572    1.53246   -0.890302 
C -0.126501 -2.6692    0.664653    0.635098   -0.557535   0.575063 
C -1.23778  -3.04068  -0.101115    0.319011    0.456483  -0.204813 
C -1.81534  -4.2828    0.034621    0.0983684  -0.189209   0.383047 
C -1.29666  -5.19335   0.947959    0.29579     0.0659698  0.0869776
N -1.88269  -6.48657   1.06681    -0.0683409  -1.10626    0.195105 
O -1.1411   -7.46493   1.12589    -0.342962    0.899361   0.032211 
O -3.0983   -6.55855   1.11907     0.236923    0.154899  -0.189343 
C -0.197851 -4.86261   1.73832    -0.0970573   0.105946  -0.542712 
C  0.363438 -3.61508   1.58033    -0.138241   -0.226333   0.187647 
C  0.97838   1.72155   0.161328    0.0433836   0.167601   0.495005 
C  1.63455   2.92884   0.22543     0.0267168  -0.190113  -0.700688 
H  5.18743   3.48882  -0.584007    0.084401   -0.0434627  0.246179 
H  5.26949   5.26493  -0.333413   -0.39036    -0.310287  -0.0804664
H  4.92011   4.55699  -1.9376      0.480893    0.247078  -0.204664 
H  3.39786   6.33394   0.00210272  0.2541      0.526476   0.167241 
H  1.96573   6.02761  -0.962358    0.0269647  -0.328203   0.161047 
H  2.10837   5.39155   0.724748   -0.123373    0.303513  -0.149056 
H  3.68068   2.44413  -2.43407     0.418543    0.185668  -0.0138165
H  2.63055   0.321302 -2.44538    -0.0770214  -0.056047   0.284685 
H  0.589027 -1.06986  -1.38173    -0.0788612  -0.733846   0.0887617
H  0.927573 -1.04063   1.64287    -0.00030357 -0.140584   0.0976519
H -1.64737  -2.3573   -0.825432    0.00637135  0.159481  -0.0587889
H -2.66042  -4.59913  -0.545022   -0.212215    0.124409  -0.210307 
H  0.220715 -5.5818    2.4144      0.0129643  -0.15236    0.169047 
H  1.22018  -3.37829   2.18618     0.122278    0.16894    0.0597573
H  0.207822  1.51191   0.899063    0.131726   -0.0236974 -0.132954 
H  1.37352   3.62235   0.998724   -0.136784    0.141439   0.0816733
36
Energy=-233.20515232 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62984   1.45947    -0.422913     0.515017    -0.437904    0.121289 
N  6.12048   0.175553    0.0192793   -0.776125     0.611717   -0.196798 
C  7.00474  -0.943599    0.202088     0.164477     0.217483   -0.524237 
C  4.76001  -0.00373357  0.0375678   -0.0177744   -0.534815   -0.159657 
C  3.9094    1.02081     0.464138    -0.479397    -0.217456    0.136685 
C  2.5421    0.86013     0.468597     0.0433871   -0.0583847   0.0836829
C  1.95276  -0.351697    0.0759036   -0.126763     0.921975   -0.169284 
C  0.514629 -0.496856    5.09637e-05 -1.45151     -0.514693    0.140917 
C -0.445679  0.44527     0.0903405    0.37376      1.51732     0.791431 
C -1.93      0.529828    0.11127      0.218474    -2.68616    -0.688835 
C -2.76219   0.63988     1.2314       0.483005     0.314613    0.0356084
C -4.10129   0.32931     1.15917     -0.0764234    0.232504   -0.400596 
C -4.64906  -0.105845   -0.0420414    0.0435755    0.00160618 -0.126839 
N -6.03939  -0.407544   -0.118875    -0.825553    -0.00983862  0.297132 
O -6.78917   0.0494491   0.741134     0.659233    -0.272827   -0.466302 
O -6.42099  -1.10063    -1.04603      0.111477     0.151221    0.118264 
C -3.856    -0.239914   -1.17981      9.50784e-05  0.44808     0.344805 
C -2.52039   0.0807778  -1.08162     -0.29214      0.0266223  -0.182232 
C  2.81266  -1.37842    -0.317497    -0.251052    -0.308228   -0.237285 
C  4.17868  -1.223      -0.363175    -0.326852     0.548336    0.351294 
H  7.36083   1.7961      0.306338     0.0935769    0.408991    0.194816 
H  5.86018   2.22888    -0.579559     0.257054    -0.600637    0.140325 
H  7.17261   1.29384    -1.35408      0.0222169    0.195068   -0.315729 
H  6.93097  -1.25639     1.22644      0.0349698   -0.325093    0.67328  
H  6.73822  -1.80743    -0.427106     0.325732     0.353018   -0.013665 
H  8.03459  -0.627476    0.0182967   -0.174364    -0.135443   -0.143001 
H  4.29158   1.92764     0.883912     0.321492     0.28254    -0.0616289
H  1.93602   1.68721     0.830831     0.0354667   -0.270976   -0.121008 
H  0.188934 -1.534      -0.0946443   -0.0350511    0.0982871  -0.0873634
H -0.141943  1.47528     0.219087     0.734817     0.311846    0.0983589
H -2.36307   0.989099    2.1685       0.166337    -0.069276    0.124812 
H -4.76517   0.413519    1.99726     -0.00459096   0.0529712   0.301348 
H -4.29111  -0.540404   -2.1125      -0.120597    -0.160935   -0.136418 
H -1.92289  -0.013143   -1.97117      0.244581    -0.0456948  -0.0318217
H  2.38745  -2.31893    -0.658969     0.0150733    0.124139    0.0941013
H  4.78136  -2.02579    -0.73652      0.0943765   -0.169982    0.0145502
36
Energy=-232.890591392 Properties=species:S:1:pos:R:3:forces:R:3
C  5.46557   1.12385     -3.80384   -0.151982   -0.233016   -0.596475  
N  4.28537   0.281669    -3.83398    0.115972   -0.229719    0.914954  
C  3.74471  -0.206748    -5.07402    0.173501    0.38104    -0.0289881 
C  3.57632   0.121285    -2.66999   -0.384768   -0.0602609  -0.135251  
C  4.23545  -0.0226662   -1.44524   -0.536536   -0.393093    0.36145   
C  3.53531  -0.16463     -0.268372  -0.445237   -0.102865    0.67695   
C  2.13229  -0.20345     -0.259069  -2.18525     1.80699     0.0992915 
C  1.14487   0.0626705    0.852253   2.13761    -1.8434      0.761623  
C -0.197658  0.000403018  0.960356   1.37326    -1.02964    -0.465774  
C -0.936817 -0.228361     2.20474   -0.664014    1.30404     0.0186154 
C -0.846563 -1.23411      3.17411    0.552521    0.0781958  -0.448306  
C -1.67008  -1.23849      4.27713   -0.179526    0.278381   -0.0922125 
C -2.61532  -0.232606     4.44159   -0.103773    0.250566   -0.0772336 
N -3.44823  -0.225292     5.59753   -0.6795      0.257468    0.365163  
O -4.3043    0.650969     5.6973     0.626189   -0.510511   -0.154971  
O -3.28058  -1.10104      6.42853    0.00998252  0.120052   -0.092474  
C -2.74716   0.782845     3.49665    0.367367   -0.242738    0.00612949
C -1.90868   0.766033     2.4044    -0.479719    0.00834301  0.291404  
C  1.4853   -0.0910531   -1.49079    0.0368879   0.0969045  -0.913389  
C  2.16775   0.0883292   -2.6716     0.315462   -0.326664    0.484685  
H  6.16214   0.748264    -4.54761    0.361649   -0.0915341   0.0635886 
H  5.95148   1.1886      -2.81966   -0.374334   -0.154021   -0.506532  
H  5.17054   2.12182     -4.12958    0.0875265   0.372563    0.105133  
H  4.19027   0.376585    -5.85747    0.131521    0.255611   -0.617741  
H  3.99509  -1.26222     -5.26482   -0.155215    0.152979    0.270096  
H  2.66397  -0.0479519   -5.10692    0.242119   -0.248206   -0.172437  
H  5.29971  -0.116922    -1.3897     0.30766     0.131294   -0.110799  
H  4.10611  -0.292608     0.648371  -0.242135    0.111663   -0.0355957 
H  1.72038   0.070463     1.77931   -0.323791    0.0614631   0.309206  
H -0.786105  0.0261726    0.0532641 -0.273336    0.00371934  0.153307  
H -0.111885 -2.01507      3.0753     0.121167   -0.0745328  -0.117202  
H -1.61732  -1.98951      5.04093    0.141897   -0.261341    0.0642239 
H -3.45244   1.57622      3.64715   -0.203329    0.0931211   0.0587988 
H -2.01122   1.56397      1.69032    0.0817702   0.0650954  -0.189963  
H  0.398416 -0.0842706   -1.51544    0.329807   -0.00360875 -0.089618  
H  1.613     0.234122    -3.57607   -0.131421   -0.0243433  -0.159658  
36
Energy=-233.092681395 Properties=species:S:1:pos:R:3:forces:R:3
C  0.30878    4.9556    2.69749  -0.374774   -0.558044    0.113141  
N  1.23384    3.89436   3.04469  -0.316381    0.672897    0.371635  
C  2.1768     4.12255   4.10607   0.0931796   0.300955   -0.130641  
C  1.33918    2.79183   2.23432   0.384318    0.0427695   0.0678167 
C  0.201251   2.20983   1.66725   0.158936   -0.469346   -0.206855  
C  0.295532   1.11563   0.837063  3.5794e-05 -0.133868    0.110066  
C  1.53647    0.523159  0.555806 -0.497374   -0.150269   -0.0326228 
C  1.68363   -0.594804 -0.349866  0.109393   -0.955688   -0.433921  
C  0.70833   -1.25151  -1.00977  -0.969183    1.54802    -1.50575   
C  0.76298   -2.23038  -2.13596   1.05064    -1.0205      1.79065   
C  0.271025  -2.34371  -3.44152  -0.121948    0.841175    0.605688  
C  0.405106  -3.51263  -4.15601   0.155063   -0.35566     0.305619  
C  1.03619   -4.60937  -3.58048   0.1855      0.059466    0.257767  
N  1.19477   -5.80872  -4.33307   0.421108   -0.966647   -0.292034  
O  2.25157   -6.42858  -4.23521  -0.737169    0.600119    0.150984  
O  0.263119  -6.17141  -5.03028   0.167952    0.269254    0.0519467 
C  1.53209   -4.54482  -2.27996   0.108887    0.279505   -0.451254  
C  1.38834   -3.36274  -1.58833   0.340873   -0.764271   -0.4403    
C  2.66241    1.09264   1.15273   0.377796    0.0192316  -0.189443  
C  2.59058    2.20781   1.9549   -0.638637   -0.247992   -0.185604  
H  0.587498   5.38627   1.74025   0.131362    0.344781   -0.165005  
H  0.235211   5.73929   3.46517   0.177729   -0.469327   -0.254032  
H -0.668018   4.49155   2.55745  -0.253998    0.339539    0.118487  
H  3.15593    3.90075   3.72569   0.739204    0.0365277   0.151217  
H  2.18094    5.17324   4.43645  -0.204771   -0.482419   -0.0977259 
H  1.97867    3.44893   4.9435   -0.0679921   0.129459    0.142038  
H -0.783707   2.53638   1.92769  -0.211904    0.353465    0.012685  
H -0.627916   0.697061  0.443808  0.29063     0.0545577   0.0291934 
H  2.7045    -0.958671 -0.476865 -0.0896951   0.25521    -0.137141  
H -0.31357   -0.926424 -0.869082 -0.174331    0.274921    0.0997087 
H -0.208091  -1.50255  -3.91303  -0.0762307   0.164768   -0.00298605
H  0.0476613 -3.62584  -5.16081  -0.15911     0.18365    -0.213087  
H  2.05053   -5.38132  -1.85451   0.0174554  -0.248989    0.063231  
H  1.78879   -3.32197  -0.590785 -0.0346016   0.0606758   0.131366  
H  3.64246    0.67833   0.929577 -0.157036   -0.00584512  0.05696   
H  3.49679    2.6375    2.33072   0.175068   -0.00208785  0.108193  
36
Energy=-233.5661638 Properties=species:S:1:pos:R:3:forces:R:3
C  3.76719    5.02187   1.37917   -0.199683    0.11965     0.872495  
N  3.51087    3.81157   2.13665   -0.285538    0.124741   -0.270483  
C  4.06495    3.62425   3.4506     0.272615   -0.0339375  -0.312493  
C  2.93169    2.75148   1.4854     0.103153   -0.463786    0.00182633
C  1.8877     2.95391   0.577485  -0.0558926  -0.513348    0.0584809 
C  1.31164    1.90082  -0.0966919 -0.483123   -0.791779   -0.0900296 
C  1.72966    0.579903  0.127983   0.700444   -0.102312    0.379439  
C  1.31297   -0.684343 -0.477036  -1.26579     0.189658   -1.01825   
C  0.0390756 -1.12589  -0.463743   0.522116   -0.0602404  -0.144469  
C -0.467684  -2.29049  -1.17037   -0.431255    0.0794268   0.150852  
C  0.232468  -3.03853  -2.12408    0.178356    0.00720506  0.0423576 
C -0.361758  -4.09134  -2.78236   -0.152677    0.0773449   0.138548  
C -1.68233   -4.42619  -2.50614   -0.279509   -0.0194638   0.166424  
N -2.28584   -5.53286  -3.17023   -0.657897   -0.387626   -0.170342  
O -3.40509   -5.89249  -2.81165    0.73774     0.313784   -0.127393  
O -1.66607   -6.06273  -4.07618   -0.0322615   0.0329431   0.139126  
C -2.42048   -3.70271  -1.57172    0.540543    0.0372316   0.0719781 
C -1.80138   -2.65662  -0.924612  -0.193124   -0.094758    0.0178055 
C  2.75055    0.386273  1.05999    0.573187    0.087156    0.0115447 
C  3.36229    1.42975   1.7151    -0.448183    0.344897   -0.209732  
H  2.82666    5.37807   0.969312   0.0395974   0.129818   -0.29273   
H  4.52022    4.92241   0.584207  -0.177503   -0.19705     0.198012  
H  4.09647    5.77127   2.09964    0.158402    0.127345   -0.189259  
H  4.35214    4.59487   3.80838    0.203201    0.439195    0.343311  
H  3.34283    3.20728   4.17018    0.144224   -0.0801272  -0.466194  
H  4.96373    3.0052    3.3936     0.0729292  -0.124561    0.338354  
H  1.44218    3.91713   0.44204    0.124842    0.35002    -0.113042  
H  0.490301   2.1217   -0.774358   0.169401   -0.231813    0.030604  
H  2.03256   -1.25421  -1.06708    0.0932568   0.289256    0.406852  
H -0.680984  -0.59367   0.142891  -0.0667706   0.0247435  -0.0915022 
H  1.26086   -2.80683  -2.34348    0.075968    0.0568588  -0.0394463 
H  0.152195  -4.68856  -3.50996    0.258667   -0.035433   -0.15038   
H -3.42657   -3.98843  -1.33578   -0.213571   -0.0415251  -0.0582999 
H -2.37813   -2.11599  -0.195088   0.00727146  0.191607    0.130307  
H  3.12046   -0.62123   1.23339   -0.120117    0.140977   -0.00344782
H  4.18434    1.22265   2.36963    0.0869824   0.0139018   0.249169  
36
Energy=-232.865786299 Properties=species:S:1:pos:R:3:forces:R:3
C  2.7972   -5.28828  -1.23083    0.885239   -0.0263435   0.00793381
N  3.39289  -4.37231  -0.276646  -0.134767   -0.0859622  -0.773114  
C  4.42821  -4.82273   0.614     -0.248925   -0.216061    0.0268716 
C  2.79648  -3.14995  -0.0936871  0.0329867   0.0691619   0.455223  
C  2.30824  -2.42225  -1.18331   -0.128985    0.509577    0.218609  
C  1.69052  -1.20402  -1.01098    0.121055    0.254928   -0.0263193 
C  1.55781  -0.631783  0.263768   0.0127993   0.233413   -0.117702  
C  0.900048  0.628043  0.535604  -0.522557    0.972865   -0.0598162 
C  0.563621  1.55904  -0.379826  -1.06734     0.351824   -2.84051   
C -0.282461  2.80044  -0.436877   1.46854    -0.573932    2.94165   
C -0.654871  3.72936  -1.41554    0.418118   -0.98819    -0.248201  
C -1.1778    4.95589  -1.07347   -0.100107    0.0813852   0.581273  
C -1.34132   5.2917    0.265487   0.22593    -0.435341    0.0529869 
N -1.90378   6.55189   0.619786  -0.179754    1.55128     0.126813  
O -1.22138   7.56196   0.462569  -0.411864   -0.964901   -0.0201013 
O -3.0427    6.56913   1.05355    0.455205   -0.229736   -0.0677045 
C -0.974784  4.40203   1.27324   -0.405511   -0.0661798  -0.405995  
C -0.45761   3.18031   0.9041    -0.701523    0.916476    0.401252  
C  2.07727  -1.35189   1.34079   -0.17727    -0.135267    0.392522  
C  2.66439  -2.58685   1.19108   -0.0785431   0.225342   -0.560973  
H  2.73361  -4.79079  -2.19412   -0.279157   -0.0975668  -0.158209  
H  1.81594  -5.68986  -0.93967    0.206088    0.2403      0.0953976 
H  3.50464  -6.10942  -1.35068   -0.192786   -0.174223   -0.0372167 
H  3.95624  -5.10882   1.53486    0.0121646  -0.416175    0.928603  
H  4.95518  -5.70779   0.223991  -0.167464    0.509637   -0.0752196 
H  5.12919  -4.01278   0.830562   0.00197598 -0.101972   -0.206285  
H  2.47587  -2.74179  -2.19049   -0.0680661  -0.33085    -0.217669  
H  1.35051  -0.678178 -1.90008   -0.00763959 -0.0535801   0.294453  
H  0.665524  0.846204  1.57873    0.14936    -0.431455   -0.138336  
H  0.819001  1.37534  -1.41461    0.45688    -0.61339    -0.246335  
H -0.551175  3.48526  -2.45913    0.0983256  -0.0705084  -0.160352  
H -1.48136   5.6834   -1.80065    0.0206126  -0.0088127  -0.354622  
H -1.13743   4.65149   2.30321    0.0407842   0.135078    0.221572  
H -0.192624  2.49741   1.69186    0.010961    0.0908698  -0.0030091 
H  1.96187  -0.952456  2.34533    0.0615315  -0.00227651 -0.160287  
H  2.98472  -3.1197    2.06317    0.1937     -0.119417    0.132815  
36
Energy=-233.372842694 Properties=species:S:1:pos:R:3:forces:R:3
C  2.48597  -4.95813   -2.29351    0.690242    0.419011    -0.198094   
N  3.13692  -4.35203   -1.14798   -0.261209   -0.114793     0.287586   
C  3.98298  -5.15019   -0.30205   -0.208564   -0.095338    -0.0699903  
C  2.76671  -3.09081   -0.753471   0.00922416  0.0358218    0.380824   
C  2.52581  -2.08806   -1.69775    0.178509    0.304899     0.220932   
C  2.13496  -0.824511  -1.31559   -0.0417618   0.0239415    0.0887511  
C  1.99606  -0.486926   0.0396915 -1.43565    -0.480929    -1.10937    
C  1.35281   0.781654   0.381604   0.792989    1.29323      0.790396   
C  0.198007  1.3995     0.0612245  0.507971   -0.651216    -1.03645    
C -0.261763  2.74684    0.37362    0.172632   -0.113193     1.09591    
C  0.605134  3.81929    0.613788   0.144092   -0.000737919 -0.0121931  
C  0.135572  5.0261     1.08067   -0.217474   -0.0355441   -0.10414    
C -1.2224    5.19483    1.32515   -0.126664   -0.0224507    0.0228069  
N -1.70902   6.45086    1.78939    0.157611    0.765066     0.181668   
O -0.917232  7.38473    1.89709   -0.405807   -0.670881    -0.0864445  
O -2.89639   6.54097    2.04945    0.16608    -0.0309527   -0.0336125  
C -2.12031   4.15135    1.10985    0.492015   -0.0231672   -0.332283   
C -1.62526   2.95569    0.639057  -0.134743   -0.0756299   -0.219745   
C  2.27008  -1.48633    0.974824  -0.145629    0.316741     0.435662   
C  2.62578  -2.76401    0.609797   0.052715    0.529379    -0.640485   
H  1.53095  -4.47219   -2.47031   -0.19587    -0.0939059    0.133958   
H  2.35406  -6.04639   -2.20868    0.106432    0.424696     0.218361   
H  3.11352  -4.73456   -3.15682    0.00667103 -0.356087    -0.461966   
H  3.57027  -6.14126   -0.295999  -0.0733931  -0.769505     0.196374   
H  5.01461  -5.22424   -0.680704  -0.170819    0.246409     0.0692555  
H  3.96769  -4.77116    0.72284    0.342774   -0.13724     -0.329973   
H  2.72187  -2.24005   -2.73845   -0.0684162  -0.353677    -0.2991     
H  1.98271  -0.0834061 -2.09674   -0.0957653  -0.0419126    0.304911   
H  2.04766   1.32457    1.02436   -0.293307    0.316192     0.317045   
H -0.487816  0.890773  -0.60255   -0.1533     -0.340221     0.0596852  
H  1.65883   3.71641    0.417452   0.104007   -0.11332     -0.00857008 
H  0.773774  5.86827    1.26414    0.278726    0.107531     0.000707931
H -3.17095   4.29857    1.26478   -0.171727    0.0339307    0.137017   
H -2.3313    2.1634     0.463222  -0.00613836 -0.257164    -0.0323796  
H  2.14035  -1.26762    2.03185   -0.00557344  0.0235546   -0.154219   
H  2.75903  -3.50468    1.37186    0.00912434 -0.0625409    0.187164   
36
Energy=-232.563485527 Properties=species:S:1:pos:R:3:forces:R:3
C  3.30208   -3.71743   -3.80958      0.811045  -0.0386513  -0.134682   
N  3.98486   -2.84962   -2.86891     -0.564041  -0.0547097   0.0779412  
C  5.32723   -3.14824   -2.44883     -0.360403  -0.420576    0.0275903  
C  3.2423    -1.89209   -2.22462      0.176946   0.0535719   0.449916   
C  2.2649    -1.16401   -2.91002      0.0973476  0.496093    0.272736   
C  1.50008   -0.214664  -2.27037     -0.178145   0.583842    0.272277   
C  1.69673    0.0808527 -0.912407    -1.5141    -1.60721     1.88189    
C  0.685355   0.721388   0.000571286  0.292627   1.90108    -1.34608    
C  0.288773   0.647012   1.28709      2.50195   -0.481245    1.00373    
C -0.315343   1.65843    2.20672     -1.76388   -0.331216   -1.93927    
C -0.0581932  2.20382    3.46997      0.676623  -0.704955   -0.519818   
C -0.969577   3.02764    4.09089     -0.410177  -0.00738989 -0.271223   
C -2.17293    3.32891    3.4636      -0.0357003 -0.142252   -0.172907   
N -3.10704    4.19841    4.09713     -0.494381   0.44839     0.857123   
O -3.22268    4.14409    5.31955      0.304238  -0.0546524  -0.835437   
O -3.74253    4.96456    3.39372      0.136093  -0.322664    0.0280847  
C -2.47527    2.80019    2.21041      0.399911   0.304702    0.15517    
C -1.5449     1.9819     1.60944     -0.649604   0.760126    0.226368   
C  2.69671   -0.629184  -0.245885     0.245935  -0.402305    0.292358   
C  3.44492   -1.60667   -0.859835    -0.117696   0.423398   -0.497383   
H  3.29394   -3.22564   -4.77785     -0.312841  -0.00811476 -0.377464   
H  2.28311   -4.01012   -3.51813      0.375806   0.291308    0.105119   
H  3.91904   -4.60989   -3.91892     -0.170385  -0.151495    0.0236842  
H  5.69266   -2.31124   -1.8845       0.244538   0.411752    0.19511    
H  5.37466   -4.03343   -1.79514      0.0987503 -0.0435182  -0.241428   
H  5.96958   -3.27233   -3.32421     -0.0622157 -0.189229    0.0500834  
H  2.13865   -1.25444   -3.96855     -0.0370462 -0.353211   -0.271906   
H  0.770389   0.331671  -2.86339     -0.0238566 -0.0929345   0.272531   
H  0.337645   1.57727   -0.580171    -0.413457   0.417347    0.354114   
H  0.595453  -0.211809   1.86858      0.422515  -0.35499     0.0172073  
H  0.873487   1.99635    3.96831      0.158287  -0.0924285   0.0321285  
H -0.796135   3.46807    5.05326      0.229642  -0.012305    0.22112    
H -3.38849    3.06543    1.71524     -0.263237   0.0194435  -0.000800125
H -1.78479    1.59254    0.635798     0.0172517 -0.118709   -0.0671105  
H  2.85275   -0.448062   0.814684    -0.066565  -0.0063533  -0.194605   
H  4.15225   -2.1624    -0.278527     0.248214  -0.119935    0.0538387  
36
Energy=-233.418999289 Properties=species:S:1:pos:R:3:forces:R:3
C  4.14886    -4.85943   0.343235 -1.31668   -0.175761   -1.05203  
N  3.72685    -3.96245   1.38048   1.29412    0.0651224   1.29624  
C  4.64909    -3.96396   2.53468  -0.773088  -0.860914   -0.84162  
C  3.04318    -2.7881    1.13942  -0.28642    0.265696   -0.0678064
C  3.20685    -2.06392  -0.039202  0.363891  -0.0919232  -0.78279  
C  2.48714    -0.944932 -0.358657 -0.661615   0.592598    0.50677  
C  1.5379     -0.423337  0.549199  0.131742  -0.480295   -0.304569 
C  0.651164    0.677367  0.24571  -0.2461    -0.872039    0.510471 
C  0.736929    1.54524  -0.752322 -0.0949412  0.944503   -0.726195 
C -0.264615    2.57265  -1.04446   0.732947  -0.175514    0.114826 
C -1.47337     2.7194   -0.372152 -0.599997  -0.573145   -0.122289 
C -2.37489     3.68189  -0.746126  0.068622   0.209141   -0.0626015
C -2.11749     4.62825  -1.72603   1.53254   -0.634822   -0.248822 
N -3.05948     5.63884  -2.00821   0.98306    0.751612   -0.76486  
O -4.14105     5.57566  -1.51153  -1.64366   -0.445516    0.915167 
O -2.72412     6.56274  -2.72627   0.461536  -0.00452066 -0.304929 
C -0.87254     4.53046  -2.38337  -0.278306  -0.323542    0.36213  
C  0.00870728  3.51311  -2.04325  -0.951248   0.550064    0.110498 
C  1.3743     -1.13896   1.73312  -0.157602  -0.489044    0.414443 
C  2.09742    -2.28458   2.03704  -0.155      0.322265    0.564277 
H  3.44338    -5.71481   0.375206  0.456098  -0.0376886  -0.0476567
H  5.1744     -5.24109   0.384041 -0.241603   0.370635    0.163948 
H  3.96054    -4.37504  -0.624137  0.307255  -0.32804     0.0026314
H  4.83068    -2.97097   2.87519   0.201135   0.589681    0.302647 
H  4.24511    -4.58274   3.3164   -0.324535  -0.116044    0.631279 
H  5.55406    -4.47139   2.2135    0.350426   0.337744    0.0972563
H  3.95926    -2.42322  -0.730867 -0.0933525  0.150263   -0.157104 
H  2.56151    -0.436836 -1.30398   0.406608  -0.128544   -0.152122 
H -0.239821    0.720726  0.844662 -0.101139  -0.0442988   0.444348 
H  1.62993     1.52821  -1.36346  -0.129707   0.218983   -0.195002 
H -1.85021     1.9991    0.340664  0.386745   0.010383    0.141962 
H -3.31148     3.73055  -0.266219 -0.909106   0.0438971   0.535227 
H -0.623256    5.22275  -3.16274   0.0236604  0.205586   -0.149827 
H  0.923431    3.42957  -2.55807   0.835543   0.0227471  -0.547877 
H  0.587203   -0.862053  2.4284    0.194952   0.190446   -0.0516598
H  1.90034    -2.7423    3.0124    0.233208  -0.0597154  -0.534356 
36
Energy=-232.301124507 Properties=species:S:1:pos:R:3:forces:R:3
C  0.23318   4.45194   3.7618    1.15439   -1.37278     1.01818  
N  0.953582  4.2919    2.52754   0.388156   1.38717    -0.477882 
C  2.07209   5.2399    2.34612  -1.59818   -0.119874    0.336322 
C  1.0501    3.08908   1.8578   -0.221461  -0.47358    -0.475058 
C  1.11195   1.87007   2.52904   0.0751419 -0.0905104   0.651032 
C  1.11939   0.65117   1.90743  -0.186074  -0.908164   -1.52886  
C  1.11105   0.569233  0.496563 -1.46214    1.13327    -0.63771  
C  0.739393 -0.522926 -0.44649   1.07381   -1.5377      1.79635  
C  1.6644   -1.12969  -1.17644   0.969143   0.470519   -1.67832  
C  1.60732  -2.3812   -1.95979  -0.85296   -0.299664    0.73214  
C  1.75401  -2.63299  -3.31983  -0.446577   0.853612   -0.0454384
C  1.52563  -3.8833   -3.83321  -0.0109695 -0.571295    0.179101 
C  1.2426   -4.99012  -3.04779   0.376251   1.28899     1.54836  
N  1.11928  -6.26938  -3.62849  -1.36624   -0.197628   -0.867684 
O  1.7489   -7.18305  -3.19344   1.08627   -0.84493     0.978311 
O  0.325604 -6.40012  -4.54209  -0.0348644  0.501703   -0.25727  
C  1.14343  -4.76636  -1.65794   0.234745   0.0709054  -0.654339 
C  1.31247  -3.48461  -1.15214  -0.0903164 -0.84166    -1.01803  
C  1.05632   1.78512  -0.181061  0.0761985  0.891761    0.0763508
C  1.02966   3.01528   0.462147  0.43784    0.227155   -0.465081 
H  0.231742  3.44049   4.21718  -0.604191   0.531807    0.224087 
H -0.784947  4.85442   3.78353   0.293316   0.0150982  -0.672625 
H  0.893131  5.04937   4.40481  -0.591776   0.0944398   0.246254 
H  2.93373   4.74093   1.9672    0.577984  -0.258856   -0.222849 
H  1.76117   6.04016   1.69797   0.0124956  0.392525   -0.627859 
H  2.24694   5.70989   3.30952   0.514584  -0.0611674   0.0876562
H  1.16109   1.91171   3.61046  -0.0151941 -0.281493   -0.0241814
H  1.08653  -0.287148  2.4326    0.131496   0.00421091  0.401245 
H -0.176207 -1.06199  -0.28661  -0.501909   0.162612    0.145636 
H  2.59137  -0.602316 -1.36041   0.279418   0.150208    0.210656 
H  1.87313  -1.85458  -4.06066   0.275472   0.246867    0.300771 
H  1.57744  -4.03442  -4.87454   0.09938   -0.0743024  -1.0456   
H  0.908963 -5.57977  -1.00052  -0.0215802 -0.225046    0.138804 
H  1.20859  -3.32071  -0.117208 -0.139114   0.0390623   0.954648 
H  0.936357  1.79811  -1.26043   0.182484  -0.10698     0.132405 
H  1.01654   3.90229  -0.180286 -0.0950259 -0.196279    0.540482 
36
Energy=-232.009522737 Properties=species:S:1:pos:R:3:forces:R:3
C  6.55255   2.29541   0.678259   -0.010085   0.787686    -1.89889   
N  5.21851   2.69942   1.03398     0.392268   0.63319      1.54601   
C  5.07452   4.13456   1.35756    -0.122732  -1.17125     -1.1475    
C  4.09717   2.02251   0.599204   -0.383803  -0.21255      0.206795  
C  4.03543   1.4196   -0.655017    0.417067   0.0266521   -0.671259  
C  2.98119   0.665247 -1.09287    -1.20343   -0.623401     0.364921  
C  1.83915   0.493563 -0.278267    0.124466  -2.28118      1.90515   
C  0.893658 -0.698284 -0.292654    0.710726   2.06475     -2.56108   
C -0.306743 -0.748006  0.266978   -2.07835    0.50325      2.07593   
C -1.52885  -1.52771  -0.034234    1.75633   -0.605434    -1.14862   
C -2.82877  -1.49296   0.459356    0.619336   0.153469     1.03439   
C -3.78086  -2.36442  -0.00221443 -0.0765138 -0.255109    -0.637208  
C -3.5606   -3.25313  -1.04324     1.82984    1.09612      0.060105  
N -4.6158   -4.05299  -1.5284      0.0869618 -1.85001      0.105292  
O -5.43931  -3.57552  -2.24557    -0.850287   1.16563     -0.734577  
O -4.62496  -5.22965  -1.21684     0.378846  -0.000543527  0.294823  
C -2.26195  -3.26565  -1.59544    -0.43445    0.0541095    0.464121  
C -1.28506  -2.42516  -1.07917    -1.6669    -0.806984    -0.243575  
C  1.8915    1.09989   0.974803    0.439337   0.686195     0.695516  
C  2.97582   1.84704   1.41497    -0.746809   0.459413     0.207357  
H  6.48481   2.08549  -0.408824    0.761556  -0.324246     0.24872   
H  7.05572   1.45789   1.17266    -0.687126   0.162208     0.281927  
H  7.16388   3.20467   0.751961    0.261326  -0.572858     0.137182  
H  4.59164   4.28395   2.29537    -0.368908   0.185289     0.58134   
H  6.0338    4.62021   1.32455     0.332788   0.0819887    0.364094  
H  4.5176    4.5548    0.525188   -0.510637   0.455801     0.106745  
H  4.88339   1.57348  -1.31144    -0.120041  -0.19721     -0.139176  
H  2.97353   0.136741 -2.02986     0.284288   0.125283    -0.293449  
H  1.0402   -1.30186  -1.16941     0.435623  -0.279303    -0.255124  
H -0.475605 -0.156868  1.15763    -0.0420245  0.527663     0.00283527
H -3.11966  -0.926242  1.33295     0.278529   0.364696    -0.11025   
H -4.73989  -2.3643    0.433841   -0.922898   0.134413     0.480303  
H -2.02542  -3.94388  -2.39098     0.0213576 -0.161452    -0.220452  
H -0.310979 -2.4608   -1.47746     0.595988  -0.278532    -0.477395  
H  1.0996    0.920625  1.69616     0.1344     0.116442    -0.204931  
H  2.88669   2.29874   2.4088      0.363956  -0.164179    -0.420079  
36
Energy=-232.522714986 Properties=species:S:1:pos:R:3:forces:R:3
C  6.53505   1.05906    1.52745     1.44551    -1.05135    0.564321  
N  6.08796   0.244859   0.428869   -0.0599085   0.367803  -0.808365  
C  7.08095  -0.710919  -0.105999   -1.38318     0.269461   1.20415   
C  4.74959  -0.0573034  0.280292   -0.479814   -0.127697  -0.522076  
C  3.9022   -0.22568    1.37297     0.38022    -0.0604157  0.935651  
C  2.55422  -0.438215   1.27323    -0.331992   -0.0386707 -0.882726  
C  1.94065  -0.547493   0.00480057  0.385041    2.41636    1.57137   
C  0.461632 -0.389282   0.0357557   0.573737   -1.85431   -1.7835    
C -0.445135  0.574717   0.107173    0.281363    0.288699   0.6127    
C -1.87236   0.394059  -0.168713    0.116012    0.191579   0.305068  
C -2.52562  -0.831229  -0.249621    0.395378   -0.329559  -0.645855  
C -3.8489   -0.902009  -0.600194   -0.478278    0.278487  -0.0935088 
C -4.64758   0.21475   -0.792574    1.70505     1.19242    0.541371  
N -6.02214   0.0823312 -1.07796    -1.04543     0.483447   0.980142  
O -6.35054  -0.521766  -2.05146     0.00621325 -0.959383  -1.46066   
O -6.83006   0.55318   -0.298702    0.437875    0.378539   0.243465  
C -4.01606   1.46991   -0.661007   -0.0109762  -0.717793   0.0568011 
C -2.66027   1.53239   -0.369095   -0.712109   -0.664452  -0.0561808 
C  2.78382  -0.387048  -1.09241    -0.386186    0.0901266 -0.377634  
C  4.14744  -0.152422  -0.977516   -0.0768861  -0.52628   -0.361481  
H  7.05667   0.320088   2.16951    -0.0365781   0.6094     0.680885  
H  5.82876   1.62864    2.14045    -0.132231   -0.352893  -0.733835  
H  7.33024   1.7166     1.15164    -0.277134    0.225032   0.0575497 
H  7.34     -0.498862  -1.11738     0.163583    0.111856  -0.662282  
H  7.94924  -0.732949   0.528645    0.478603    0.286042   0.102944  
H  6.61915  -1.68647    0.0150291   0.0409266  -0.400998  -0.495075  
H  4.35955  -0.186913   2.35428    -0.115921    0.0645283  0.0705931 
H  1.8932   -0.487616   2.12055     0.212427   -0.0730842  0.333699  
H  0.120194 -1.34455   -0.318311   -0.814781   -0.581109  -0.165144  
H -0.127657  1.54322    0.471082   -0.147421    0.225285  -0.251933  
H -2.01308  -1.78283   -0.223231    0.217291    0.179539   0.369111  
H -4.3045   -1.84428   -0.720384   -0.399925   -0.985877  -0.0612793 
H -4.57718   2.36993   -0.815706   -0.143478    0.201927  -0.00554076
H -2.19017   2.47211   -0.300841    0.341066    0.93765    0.0303884 
H  2.36656  -0.348552  -2.09442    -0.0907042  -0.153561   0.134014  
H  4.71011  -0.0730905 -1.91388    -0.0573706   0.079249   0.572855  
36
Energy=-232.584486571 Properties=species:S:1:pos:R:3:forces:R:3
C  6.3719    2.44124  -1.51851   -0.463626   -1.93989   -0.618761 
N  5.24247   2.80515  -0.71098    0.54558     2.25009    0.789841 
C  5.09856   4.27531  -0.658663   0.0294587  -1.36482    1.47478  
C  4.10152   2.04091  -0.573829  -0.342671   -0.318722   0.061625 
C  3.6315    1.22084  -1.59704    0.303484   -0.0366786 -0.685185 
C  2.55806   0.381087 -1.47573   -1.18667    -0.773739   1.09459  
C  1.81733   0.33849  -0.272891   1.22886    -0.431604   1.52709  
C  0.914644 -0.699255  0.312891  -0.712357   -0.09288   -2.5728   
C -0.365307 -0.440582  0.539685  -0.715725    0.819159   1.43113  
C -1.48403  -1.35992   0.827603   0.430109   -0.697862  -0.504268 
C -2.17908  -1.61867   2.00429    0.790201    0.0645105  0.430402 
C -3.10138  -2.63065   2.06942   -0.360635   -0.104979  -0.306215 
C -3.48276  -3.38662   0.97165    1.02147     1.14925   -1.04056  
N -4.50847  -4.34945   1.07136    0.0154059  -0.200914   1.38078  
O -4.79302  -5.00774   0.119426  -0.206792   -0.635891  -1.68651  
O -5.03614  -4.50922   2.15658    0.00686707  0.327893   0.326654 
C -2.82804  -3.10253  -0.245808  -0.083836    0.0927319  0.556848 
C -1.84874  -2.11948  -0.289002  -0.862339   -0.706047   0.619394 
C  2.27794   1.16155   0.752282   0.580078    0.730358   0.221773 
C  3.38068   1.99517   0.622834  -0.33993     0.476877   0.344517 
H  6.74762   1.47733  -1.11834    0.144422    0.39889   -0.133819 
H  7.2081    3.14336  -1.60131   -0.6929      0.0478575  0.380902 
H  5.97796   2.19836  -2.51437    0.596226    0.198425  -0.449512 
H  5.07403   4.71269  -1.62978    0.0142049   0.344253  -0.714202 
H  4.20611   4.49892  -0.101248  -0.558786    0.199989  -0.0297031
H  5.91372   4.65163  -0.0475114  0.345975    0.284951  -0.221345 
H  4.16018   1.26914  -2.54138   -0.112206   -0.212303  -0.0289869
H  2.24914  -0.30767  -2.24222    0.125838    0.0851357 -0.390934 
H  1.18237  -1.7333    0.196481   0.439674   -0.278112   0.0388611
H -0.657965  0.593011  0.671076  -0.0396521   0.290225  -0.23079  
H -1.92006  -1.18054   2.95817    0.118668    0.410826  -0.219387 
H -3.56609  -2.85123   2.98881   -0.459537   -0.158297   0.92446  
H -3.06708  -3.6657   -1.12588   -0.122988   -0.140699  -0.193484 
H -1.34465  -1.9331   -1.19448    0.418424    0.0885919 -0.878887 
H  1.82731   1.10099   1.73862   -0.0982398   0.0539489 -0.216545 
H  3.62759   2.61689   1.49011    0.203944   -0.220523  -0.481762 
36
Energy=-233.081013465 Properties=species:S:1:pos:R:3:forces:R:3
C -0.830408  4.91247   -2.46699    1.52166   -1.4155    -0.867226 
N -1.16647   4.21094   -1.26035   -1.67996    1.47123    1.03268  
C -2.59294   4.38684   -0.917054   1.53446    0.718229   0.533527 
C -0.555656  3.04906   -0.834231   0.267683  -0.316235   0.197541 
C -0.052954  2.10563   -1.72731    0.0107062  0.179172  -0.822529 
C  0.636633  0.984907  -1.3523     0.459964  -0.940291   1.25213  
C  0.839503  0.69605    0.0161741 -0.247976   1.26379    0.315513 
C  1.66232  -0.333857   0.626504   0.660907  -0.329848  -1.08778  
C  1.63535  -1.60409    0.249152   0.248018  -0.568239  -0.681898 
C  2.59609  -2.64563    0.630235  -0.316456  -0.0328064  0.836959 
C  3.98136  -2.56016    0.538966   0.0514943  0.194375  -0.761383 
C  4.77996  -3.59054    0.962681  -0.0263907 -0.280102   0.298106 
C  4.29165  -4.72303    1.59598   -1.56247    0.766727  -0.179777 
N  5.17957  -5.70691    2.07749   -1.05654   -1.03862    0.443267 
O  6.34392  -5.45969    2.13793    1.6897     0.718277  -0.163469 
O  4.7185   -6.77141    2.44618   -0.497574  -0.0979133 -0.0651462
C  2.89096  -4.80415    1.74787    0.422814   0.20378   -0.364774 
C  2.08422  -3.78599    1.25819    1.03016   -0.492778   0.0238069
C  0.333052  1.63211    0.914983  -0.208637   0.846078   0.157212 
C -0.348359  2.77579    0.520782  -0.272157  -0.138387   0.559488 
H  0.275341  4.99903   -2.48226   -0.396479   0.232394  -0.0403553
H -1.26808   5.8995    -2.6494    -0.0892918 -0.495303   0.606375 
H -1.07095   4.23017   -3.29313   -0.188323   0.480477  -0.630143 
H -3.20476   3.6676    -1.41036   -0.606419  -0.467616  -0.405009 
H -2.6937    4.3254     0.152173  -0.203487  -0.374111   0.48606  
H -2.86028   5.40952   -1.16656   -0.203926  -0.0500941 -0.269206 
H -0.233872  2.28686   -2.77995    0.211778  -0.0989042 -0.0322603
H  1.09106   0.302452  -2.04878   -0.166373  -0.0135901 -0.374156 
H  2.45582  -0.0472273  1.29184   -0.0323425  0.397076   0.342892 
H  0.839137 -1.91945   -0.412533  -0.0360117 -0.181393  -0.023229 
H  4.49559  -1.78819   -0.0165389 -0.348138   0.342843   0.168215 
H  5.82234  -3.53126    0.821917   1.04002    0.118706  -0.133116 
H  2.45228  -5.66404    2.21367   -0.0456579 -0.199602   0.169469 
H  1.0384   -3.86736    1.34981   -0.966295  -0.152897   0.167114 
H  0.545788  1.53413    1.97552   -0.137389  -0.202769  -0.138656 
H -0.72448   3.42094    1.32202    0.138928  -0.0461541 -0.550248 
36
Energy=-233.429952056 Properties=species:S:1:pos:R:3:forces:R:3
C -0.637061 -1.0299     5.31865  -1.25263    -0.335602  -1.10496   
N  0.165938  0.0536934  4.82919   1.24496     0.386233   1.53737   
C  1.08629   0.532492   5.88216  -1.22407     1.18978   -1.27898   
C  0.570876  0.169005   3.5149    0.133623    0.0547455 -0.341956  
C  0.781385 -0.943885   2.70401  -0.137673   -0.865136   0.00115794
C  1.09674  -0.875987   1.37431   0.195237    0.753635  -0.556545  
C  1.2765    0.377264   0.74632  -0.465197   -0.551118   0.241666  
C  1.48727   0.517974  -0.677227 -0.387428    0.866348   0.623192  
C  1.71144  -0.419608  -1.58679   0.673831   -0.560644  -0.769076  
C  1.86534  -0.166519  -3.02155  -0.0411215  -0.40564    0.476575  
C  2.15178   1.06791   -3.59493  -0.68556     0.594095   0.0968092 
C  2.18386   1.22147   -4.95668   0.182721   -0.182968  -0.196244  
C  2.04328   0.167598  -5.84642   0.0428223  -1.11638    1.29515   
N  2.18177   0.362819  -7.23629   0.00572144  1.33996    0.163595  
O  1.8727   -0.510594  -7.98603  -0.424946   -1.68866   -0.819611  
O  2.56751   1.45007   -7.62458   0.242724    0.370035   0.255925  
C  1.80625  -1.10422   -5.28263  -0.0337759   0.535557   0.217888  
C  1.71095  -1.24055   -3.90437   0.254533    0.579193  -0.90369   
C  1.0743    1.49445    1.55351  -0.270703    0.450529   0.294915  
C  0.735449  1.41213    2.89743   0.348618    0.528835  -0.124466  
H -1.66639  -0.6277     5.41418   0.218698   -0.259527   0.306144  
H -0.345952 -1.49401    6.26676   0.247248    0.316934  -0.341882  
H -0.703389 -1.78844    4.52737  -0.0901142  -0.176296   0.440801  
H  1.58125  -0.267586   6.38202   0.327142   -0.546962   0.352567  
H  1.78773   1.20662    5.42313   0.558592    0.111032  -0.166632  
H  0.500293  1.15154    6.55521  -0.0633971  -0.160298   0.514981  
H  0.689261 -1.91462    3.17604   0.00768335 -0.0918234 -0.216772  
H  1.17936  -1.73761    0.735468  0.0830634  -0.330705   0.316834  
H  1.33641   1.51659   -1.04394   0.0483289   0.438726   0.0215347 
H  1.87702  -1.43173   -1.24123  -0.133386   -0.136832  -0.322631  
H  2.18579   1.9919    -3.03454   0.247737   -0.239914   0.310203  
H  2.33647   2.17941   -5.36771   0.207984    0.95898   -0.375033  
H  1.67116  -1.95523   -5.92009   0.0121893  -0.178767  -0.18914   
H  1.50545  -2.18771   -3.49278  -0.189327   -0.941592   0.279716  
H  1.08678   2.4881     1.1152    0.22919    -0.143688  -0.023552  
H  0.632131  2.36125    3.43423  -0.11332    -0.562072  -0.0158528 
36
Energy=-232.518158929 Properties=species:S:1:pos:R:3:forces:R:3
C  3.79529   -0.805695    5.16814  -0.0765321 -1.1145      0.228223 
N  2.50492   -0.340489    4.74502   0.122882   0.269764    1.22097  
C  1.91454    0.586554    5.73455  -0.813347  -0.566119   -1.8896   
C  2.19223   -0.1845      3.40991  -0.492983   0.185416   -0.393878 
C  3.1571     0.125201    2.45415   0.756007   0.205742    0.234391 
C  2.90952    0.202435    1.11068  -1.16007   -0.350083   -1.38399  
C  1.60068    0.00936001  0.613697 -0.875791  -2.00894     0.64923  
C  1.09114   -0.385224   -0.737109  1.94761    1.56963    -0.572536 
C  0.272844   0.40436    -1.41797  -0.389642   1.3932      0.0277417
C  0.0509761  0.503875   -2.87155  -0.119199  -1.61594    -0.240535 
C  0.598478   1.392      -3.79139  -0.358727   0.732917    0.71604  
C  0.318207   1.28261    -5.12873  -0.290014  -0.312683   -0.334377 
C -0.42527    0.244971   -5.66965   0.0397089 -0.750221    1.77911  
N -0.593675   0.129592   -7.06512  -0.558649   1.28557    -0.467935 
O -0.646096  -0.948953   -7.56958   0.0287989 -1.74056    -0.207117 
O -0.727938   1.15642    -7.70486   0.24114    0.438938    0.234641 
C -0.944653  -0.698621   -4.75781   0.290687   0.501581   -0.218367 
C -0.710258  -0.544924   -3.39814   0.143993   0.402333   -1.25497  
C  0.629438  -0.293831    1.56518  -0.213168  -0.0422601   0.991631 
C  0.897544  -0.388381    2.92419  -0.608722   0.34734     0.0906483
H  3.60169   -1.30247     6.14084   0.370961   0.275549   -0.23747  
H  4.59257   -0.0663432   5.29759  -0.115392   0.138633   -0.128504 
H  4.1279    -1.61225     4.50124   0.0781156  0.3465     -0.0328857
H  2.34723    0.501419    6.70435   0.220773  -0.235752    0.388364 
H  2.00387    1.58633     5.34772   0.280348   0.778334    0.101323 
H  0.848918   0.376753    5.72869  -0.24126   -0.0628636   0.486363 
H  4.15899    0.31787     2.81846   0.0490405 -0.0546945  -0.157639 
H  3.6739     0.362969    0.370898  0.353813   0.164899    0.132169 
H  1.66812   -1.08755    -1.3101    0.367618  -0.33278     0.0268   
H -0.326944   1.11305    -0.861869  0.158858   0.41207     0.151014 
H  1.1118     2.30087    -3.5096    0.249369  -0.262132    0.378627 
H  0.689891   2.00635    -5.79801   0.441306   0.719494   -0.624705 
H -1.54262   -1.51374    -5.11397  -0.111828  -0.206438   -0.13988  
H -1.12517   -1.23711    -2.72178  -0.414639  -0.704558    0.530221 
H -0.373778  -0.562762    1.24764   0.130795   0.200974   -0.0321697
H  0.044521  -0.603753    3.57659   0.568137  -0.00835826 -0.0509483
36
Energy=-232.565178146 Properties=species:S:1:pos:R:3:forces:R:3
C  2.65611    4.88202   -3.03572  -0.50943    0.504199    1.91831  
N  2.17265    3.56242   -3.32501   0.5993     0.473126   -2.1382   
C  2.57715    3.17144   -4.69265  -1.42563   -1.34308     1.16271  
C  2.00003    2.57927   -2.37199  -0.120147  -0.287616    0.114061 
C  2.789      2.51143   -1.22599   0.620114   0.322907    0.224241 
C  2.59723    1.61024   -0.214437 -0.995718  -1.0813      0.655569 
C  1.57741    0.636465  -0.309653 -2.15816    0.785034    0.245575 
C  0.834001  -0.110927   0.766969  2.80233    0.363745    0.190159 
C  0.590449  -1.41132    0.687769 -1.09281   -0.496301   -0.307447 
C  0.23546   -2.29275    1.80722  -0.0552832 -0.104288   -0.0316888
C -0.753288  -2.08014    2.76211   0.308685   0.825999    0.311812 
C -0.885368  -2.9192     3.83798   0.0794009 -0.416244    0.137558 
C -0.136054  -4.07423    4.00073   0.832238   0.371447   -1.57838  
N -0.373274  -4.93499    5.09209   0.450859  -1.23681    -0.546094 
O -0.908684  -4.49934    6.0637   -0.821743   1.0446      1.31405  
O -0.0542069 -6.10542    4.99227   0.354926  -0.0767801  -0.432189 
C  0.83652   -4.33749    3.01262  -0.451547   0.373259    0.165217 
C  1.00811   -3.44878    1.96     -0.649121  -0.311235    0.769547 
C  0.789053   0.69431   -1.45669  -0.1085     0.334782   -0.941538 
C  0.981782   1.6265    -2.46743  -0.126275  -0.576105   -0.472008 
H  1.76344    5.49223   -2.78837   0.342681   0.142283   -0.222523 
H  3.23791    5.39729   -3.80712  -0.220413  -0.531661    0.195227 
H  3.22796    4.82722   -2.09982   0.256605   0.517529   -0.222594 
H  3.01601    3.96867   -5.24654   0.0407993  0.36871    -0.193021 
H  3.24434    2.3315    -4.61178   0.706786  -0.349912   -0.176797 
H  1.68153    2.77517   -5.16216  -0.130869   0.150197   -0.601549 
H  3.60287    3.22265   -1.15244   0.0278256 -0.119207    0.244861 
H  3.15856    1.6143     0.703288  0.370852   0.194678   -0.0126205
H  0.886232   0.308641   1.75475  -0.0326679  0.39318     0.276425 
H  0.522561  -1.85521   -0.296905  0.465237  -0.316974    0.014115 
H -1.3418    -1.17498    2.81938  -0.0262983  0.00156236 -0.510435 
H -1.59732   -2.70011    4.58297  -0.767892   0.226764    0.699034 
H  1.45938   -5.20606    3.09306   0.109221  -0.222883    0.047434 
H  1.75522   -3.63737    1.24236   0.738876  -0.25385    -0.620463 
H -0.0808049  0.0504704 -1.54845   0.224309  -0.00777321  0.0249911
H  0.31574    1.55247   -3.33379   0.361455   0.338011    0.296652 
36
Energy=-232.488922923 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7678   -0.137983    -1.62046  -0.290007   1.33744     1.13567   
N  5.52685  -0.506419    -2.23923   0.763541  -0.97378    -1.63292   
C  5.76234  -1.43329     -3.36722  -1.58708    0.162154    1.35035   
C  4.32448  -0.569308    -1.56469  -0.271438  -0.0331484   0.0543561 
C  4.25096  -0.878701    -0.208502  0.514796  -0.353006    0.575912  
C  3.0927   -0.866282     0.519823 -1.13577    0.12705    -0.202611  
C  1.85963  -0.57217     -0.104963  0.0363208  3.06837     0.500279  
C  0.736632  0.0305475    0.730557  0.159286  -3.19612    -0.682459  
C -0.266204  0.851914     0.454336  0.402121   1.70868    -0.46929   
C -1.54633   1.06071      1.15967   0.126542  -0.989339    0.292726  
C -1.99859   2.11309      1.94871   0.836489   0.0667115   0.335183  
C -3.18717   2.02536      2.62589  -0.419671  -0.135468   -0.17979   
C -4.06025   0.955997     2.49849   1.07852   -0.636585   -1.33891   
N -5.31598   0.960283     3.14049   0.277047   0.980852    0.936972  
O -6.01895   0.000764734  3.06534  -0.804293  -1.57227    -0.505344  
O -5.6156    1.9387       3.79974   0.192861   0.426899   -0.0590168 
C -3.64435  -0.0989437    1.65843   0.0989554  0.502959    0.242703  
C -2.41002  -0.0315739    1.02663  -0.903234   0.443946    0.784574  
C  1.9252   -0.268667    -1.46296   0.107278   0.30201    -0.541261  
C  3.11008  -0.265853    -2.18667  -0.515832  -0.423653   -0.48732   
H  6.91402   0.938848    -1.84286   0.340522  -0.309274   -0.00844806
H  7.66857  -0.688042    -1.91218  -0.551365  -0.0870226  -0.0682368 
H  6.62841  -0.184415    -0.532193  0.496324  -0.0470222  -0.116782  
H  6.12858  -0.943909    -4.23977   0.202558   0.391441   -0.528931  
H  6.42363  -2.21907     -3.04717   0.608868  -0.309361    0.0583663 
H  4.80447  -1.9195      -3.5275   -0.139218   0.00103231 -0.604629  
H  5.17947  -1.14766      0.280531 -0.131508   0.00553603  0.210115  
H  3.05394  -1.02782      1.58271   0.33693   -0.159379    0.16393   
H  0.567627 -0.688327     1.51103  -0.167204   0.0388298   0.948612  
H -0.116312  1.59207     -0.320856  0.0176911  0.0618406  -0.366504  
H -1.38564   2.96181      2.21875   0.211605  -0.0109077  -0.431885  
H -3.47668   2.80714      3.27001  -0.257897   0.813702    0.599822  
H -4.26839  -0.961437     1.5339   -0.207264  -0.169212   -0.0284832 
H -2.09441  -0.835483     0.42426   0.210524  -0.803215   -0.522152  
H  1.03614   0.0737641   -1.98441   0.0163047 -0.180795    0.143519  
H  3.02928  -0.0397525   -3.25532   0.346694  -0.0498937   0.441879  
36
Energy=-233.128925881 Properties=species:S:1:pos:R:3:forces:R:3
C  3.30663   -0.482665  -5.30792   0.851832   0.181452    0.0872319 
N  1.95365   -0.500917  -4.84084  -0.825738  -0.602047   -1.85317   
C  1.31165   -1.60816   -5.51669   0.0231583  0.56434    -0.703573  
C  1.65542   -0.254032  -3.52428   0.706833   0.566787    2.50691   
C  2.49153   -0.713475  -2.4432   -1.4131     0.141357   -0.833227  
C  2.16254   -0.440713  -1.14076  -0.129114  -0.0221801   0.684792  
C  1.07311    0.372985  -0.777611  0.292555  -0.0551305  -0.765901  
C  0.656294   0.637054   0.565137  0.0134734 -0.351894   -0.00473028
C  1.31801    0.316613   1.68927   0.367108  -0.043983   -0.412703  
C  0.86359    0.516731   3.02288  -0.702051   0.755645    0.871994  
C -0.132009   1.45862    3.42468   0.261091  -0.281745   -0.679352  
C -0.498145   1.52864    4.74777  -0.415691   0.594976   -0.351523  
C  0.108461   0.760069   5.72985   0.954743  -0.867739   -1.00277   
N -0.230863   0.850057   7.0609   -0.495815   1.03336     1.76329   
O -1.08043    1.68648    7.34034  -0.280163  -0.0751383   0.250562  
O  0.352536   0.195944   7.9144   -0.114157  -0.110268   -0.551901  
C  1.14706   -0.0876582  5.38261   0.504394  -0.0548645  -1.33549   
C  1.49258   -0.198121   4.04157   0.528662  -0.490299    0.547276  
C  0.329091   0.910093  -1.83697  -0.0922861 -0.363042    0.194828  
C  0.588632   0.603821  -3.13797   0.85363   -0.594792   -1.61524   
H  3.57418    0.517322  -5.55386   0.1761     1.12462    -0.494214  
H  3.54771   -1.10986   -6.19683  -0.489683   0.263714    0.903743  
H  3.91338   -0.712707  -4.46568   1.20018   -0.664593    0.416049  
H  0.374885  -1.80251   -5.069    -1.12219   -0.245656    0.23415   
H  1.21377   -1.36194   -6.59228  -0.244406  -0.0404868   0.463334  
H  1.93471   -2.49142   -5.46402   0.121409  -0.528688    0.181964  
H  3.2433    -1.45256   -2.63633   0.380146   0.00806954 -0.104337  
H  2.69663   -0.927497  -0.325076  0.0922266  0.126453   -0.346269  
H -0.345413   1.01138    0.612599 -0.316827   0.406886    0.24991   
H  2.29496   -0.156201   1.61756  -0.143352   0.0730109  -0.0530907 
H -0.570744   2.13455    2.6641    0.25167   -0.587951    0.707542  
H -1.23943    2.2326     5.08658  -0.193954   0.109129   -0.0942982 
H  1.74138   -0.585405   6.11574  -0.0402123 -0.300604    0.382463  
H  2.3134    -0.869283   3.76848  -0.320335   0.23142     0.131473  
H -0.527352   1.52391   -1.66706  -0.272444   0.396393    0.382809  
H  0.0114962  1.07011   -3.93775   0.0323114 -0.296515    0.241456  
36
Energy=-231.709272872 Properties=species:S:1:pos:R:3:forces:R:3
C -1.17893    4.38734  -3.16228    0.897381   0.370488   0.189496 
N -1.53546    3.07773  -2.7046    -1.78697    0.711005   0.0320716
C -2.3713     2.47905  -3.72349    0.144194   0.589325  -0.248671 
C -0.639969   2.29893  -2.01555    2.37403   -0.597074   1.24023  
C  0.758423   2.23889  -2.36166   -1.68024   -0.28951    0.326826 
C  1.62282    1.45329  -1.64429    0.639857  -0.94693    0.534907 
C  1.24109    0.749333 -0.48689   -0.795716  -2.7272    -0.608084 
C  1.88851   -0.588458 -0.0532751  0.657356   3.2974     1.29492  
C  1.65352   -1.08283   1.17335   -2.42124   -0.749069   0.344703 
C  2.2982    -2.03477   2.06467    1.69752   -0.763356  -0.493438 
C  1.9266    -3.21813   2.77277   -0.881359   1.11795   -0.871198 
C  2.88869   -3.9265    3.45255   -0.481511  -0.262513   0.105082 
C  4.2068    -3.50325   3.53365   -1.22009    0.710314  -0.70899  
N  5.12131   -4.20597   4.28823    2.34962   -0.839062   0.525802 
O  5.93878   -3.5183    4.88682   -0.103856  -0.104833   0.243464 
O  5.19963   -5.42586   4.23914   -0.72       0.443579   0.0623034
C  4.5723    -2.30586   2.94158   -0.711472   0.657732  -0.0999098
C  3.61691   -1.60701   2.21438    1.24642   -0.0728247  0.268289 
C -0.0943595  0.901006 -0.089553   0.102491   0.0152809 -0.168014 
C -0.993693   1.61867  -0.817502  -0.676336   1.45898   -1.05486  
H -0.183784   4.60327  -2.85389    0.933723   0.47836    0.635902 
H -1.80767    5.25504  -2.85664   -0.0688705 -0.989231  -0.0917994
H -1.10562    4.28433  -4.21795   -0.0727361  0.797861  -1.2553   
H -3.04423    1.79529  -3.28148   -0.850037  -0.744514   0.321806 
H -2.89883    3.28017  -4.27758   -0.0707677 -0.572416   0.56061  
H -1.75089    1.96808  -4.44814    0.230855  -0.439548  -0.443794 
H  1.08428    2.62647  -3.30628    0.118087   0.419057  -0.116381 
H  2.63555    1.27744  -2.00624   -0.166715   0.208242  -0.0341968
H  2.84331   -0.721288 -0.518571   0.203905  -0.577589  -0.401112 
H  0.714401  -0.852064  1.67126   -0.284393   0.517376  -0.30825  
H  0.862495  -3.52708   2.78241    0.882129   0.0927385 -0.0836381
H  2.642     -4.8184    4.00346   -0.215254  -0.172901  -0.0483954
H  5.53095   -1.86495   3.09979    0.507016  -0.112886  -0.0204954
H  3.90753   -0.660886  1.74623   -0.036948  -0.470678   0.200147 
H -0.487404   0.393958  0.763416   0.0259431 -0.237464   0.384361 
H -2.01575    1.74517  -0.457541   0.233983  -0.21608   -0.214401 
36
Energy=-231.326091939 Properties=species:S:1:pos:R:3:forces:R:3
C  6.47105    1.29496     2.27876   0.184234   -0.924214   0.32923  
N  5.43033    2.00544     1.59932   1.5979      1.11905   -0.181014 
C  6.09311    2.74447     0.54563  -1.0255      1.85359    0.556655 
C  4.22668    1.39694     1.34598  -1.96138    -2.11764   -0.0699642
C  4.12444    0.00188899  0.996315  0.112991    1.77758   -0.0406751
C  2.9023    -0.570841    0.756901 -0.401256   -0.037808  -0.0726686
C  1.68524    0.114073    0.931561  1.69676    -0.210159  -2.48017  
C  0.556934  -0.604531    0.242943 -1.76007     1.24631    1.34515  
C -0.110441  -0.501915   -0.918227  1.3681      2.68686   -0.918701 
C -1.45273   -0.755974   -1.44414  -1.25188    -1.589      1.78365  
C -2.55655    0.0551206  -1.84854   1.71628     0.375699   0.256323 
C -3.77227   -0.536659   -2.09618   0.00146464  0.54561   -0.22333  
C -3.99237   -1.89283    -1.90772   1.18425     0.907399   0.394715 
N -5.2479    -2.43364    -2.08428  -1.44417    -1.71133   -0.872958 
O -5.39575   -3.54671    -1.59574  -0.485307    0.0481822  0.173239 
O -6.09383   -1.91178    -2.79753   0.537487    0.372882   0.518105 
C -2.96698   -2.6848     -1.41859   0.879058    0.354527   0.243106 
C -1.72266   -2.10366    -1.20907  -0.684715   -1.1562    -0.155946 
C  1.78568    1.43788     1.38073  -0.922232   -0.703716  -0.645109 
C  2.98502    2.05624     1.56231   2.1204      0.0659932  0.487749 
H  6.68127    1.80291     3.18971   0.421651    0.785065   0.89903  
H  7.44104    1.17639     1.74332  -0.860986   -0.25348    0.0886759
H  6.05722    0.366451    2.59029   0.0877113  -1.24729    0.202337 
H  6.02877    2.21531    -0.366284 -0.0338066  -0.382058  -1.3026   
H  5.6145     3.74139     0.480896  0.105003   -0.327995  -0.422771 
H  7.13101    2.92279     0.794857  0.0326317   0.0581653  0.0563045
H  5.00576   -0.534039    0.705164  0.340714   -0.186619   0.232307 
H  2.83796   -1.57196     0.331257  0.209872    0.152448   0.215933 
H  0.0753971 -1.00094     1.11287  -1.18032    -0.935404   0.1314   
H  0.360963  -0.00468243 -1.76301   0.909782    0.508323   0.20308  
H -2.4173     1.15152    -1.92834  -0.160277   -0.868805  -0.0163666
H -4.62749    0.0458034  -2.39483  -0.014632    0.236015  -0.105916 
H -3.12638   -3.6959     -1.11738  -0.186082   -0.427437  -0.151332 
H -0.912751  -2.73121    -0.823034 -0.417256    0.212334  -0.173218 
H  0.922454   2.04851     1.52601  -0.649253    0.0364323  0.0199027
H  3.02449    3.07583     1.94837  -0.0671803  -0.263314  -0.304148 
36
Energy=-232.145425275 Properties=species:S:1:pos:R:3:forces:R:3
C  6.53196   2.06262    0.58859   -0.446062    0.691756   0.255227 
N  6.05271   0.782259   0.158354   1.33644    -0.0159285 -1.31558  
C  7.01315  -0.208876   0.596532  -1.70094    -0.636643   0.804017 
C  4.70659   0.51576    0.171421  -2.82525     0.433046   0.452732 
C  3.84312   0.950214   1.24126    1.0355     -1.08538   -1.27185  
C  2.50167   0.669593   1.21441   -1.59494    -0.694014  -0.0909836
C  1.86869   0.0462965  0.122763   1.58052    -1.4165    -0.707523 
C  0.581989 -0.661976  -0.0596066 -0.866155    2.32606    1.41962  
C -0.440586  0.113717  -0.45568    0.562716   -0.184092  -0.117065 
C -1.82132  -0.229556  -0.426798  -1.48077    -1.1763    -0.534249 
C -2.34003  -1.55881   -0.364698   0.915346    0.573068   0.133375 
C -3.7006   -1.74959   -0.320246  -0.135199   -0.603248  -0.06215  
C -4.60264  -0.6991    -0.397283   1.97655     0.892504  -0.935121 
N -5.96744  -0.881594  -0.43967   -2.92995    -1.40234    0.59255  
O -6.5058   -0.828002   0.658848  -0.0573016   0.250297  -0.190622 
O -6.57955  -1.17498   -1.45747    0.929021    0.462991   0.367132 
C -4.12819   0.591677  -0.560652   0.999039   -0.0608145 -0.0781964
C -2.75436   0.797998  -0.560763  -0.131255    0.617591  -0.0031393
C  2.69413  -0.273047  -0.963968   0.279885    0.0705542  0.307034 
C  4.04012  -0.0693293 -0.940641   1.91594     0.888859   0.410902 
H  6.08529   2.27748    1.53006   -0.541071    0.740746   1.11819  
H  6.37968   2.96017   -0.0539529  0.00975787 -1.01882   -0.0475066
H  7.55536   1.89227    0.821072   1.04431     0.577816  -0.257994 
H  7.9402   -0.08707    0.10513    0.932574    0.15394   -0.442811 
H  7.11484  -0.135834   1.69718    0.324745   -0.133937  -0.155134 
H  6.61649  -1.1952     0.394164  -0.0399545  -0.321877  -0.186746 
H  4.27498   1.29399    2.15998    0.0742126   0.386839   0.10678  
H  1.8848    0.84764    2.09493    0.183971    0.1607    -0.124169 
H  0.397517 -1.6122     0.397379   0.271626   -0.341872  -0.0231131
H -0.238346  1.11683   -0.82442    0.101022   -0.124086   0.203643 
H -1.63405  -2.41273   -0.381156  -0.702835    0.652168   0.10233  
H -4.12587  -2.73825   -0.281172   0.117114   -0.254887   0.05707  
H -4.77744   1.41135   -0.772928  -0.354964    0.269186   0.136709 
H -2.38075   1.81912   -0.689275  -0.179344   -0.385521   0.0655012
H  2.31454  -0.764728  -1.8319    -0.482467   -0.153     -0.315508 
H  4.64536  -0.296244  -1.81949   -0.121834   -0.138852   0.326645 
36
Energy=-231.496609954 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92976   0.982843   0.561581  -0.149958  -0.598772   0.585256 
N  5.90796   1.29456   -0.394263   0.240729   1.30305   -0.0900056
C  6.47724   1.25653   -1.72445    0.651821   0.38211    0.816834 
C  4.6358    0.820906  -0.193058  -2.12235   -1.4202     1.24906  
C  4.37535  -0.505712   0.308086   0.120782   1.46097   -0.845654 
C  3.08961  -0.939702   0.50174   -1.13363   -0.400688  -0.103913 
C  1.96488  -0.111229   0.330139  -1.24039   -0.33499   -2.80657  
C  0.586426 -0.657502  -0.119793   1.24859    0.859536   3.18554  
C -0.501438  0.130156  -0.100266  -0.734312   3.33903   -0.827034 
C -1.96026   0.028842   0.007256   0.0325974 -2.46248    0.165639 
C -3.1112    0.871223  -0.0672556  1.80331    0.358101  -0.318965 
C -4.35836   0.32642    0.125848  -0.134253   0.527876   0.227471 
C -4.54521  -1.00758    0.455503   1.65434    0.704715   0.618341 
N -5.78801  -1.52858    0.743951  -2.60755   -0.701603  -0.589552 
O -6.06013  -2.53067    0.0949386 -0.0141762 -0.326298   0.34354  
O -6.59808  -0.983378   1.48099    0.916355   0.0910828 -0.189719 
C -3.44037  -1.82324    0.6342     0.901677   0.317211  -0.0994164
C -2.17885  -1.29217    0.396505  -1.18457   -1.33756    0.30689  
C  2.23003   1.21181   -0.048745   0.0731763 -0.120053  -0.0283859
C  3.4898    1.65466   -0.314473   1.83515    0.21161    0.23282  
H  7.222    -0.0256036  0.389332   0.560435  -1.46753    0.222819 
H  6.72608   1.07861    1.6529    -0.340878   0.357308  -1.02535  
H  7.77115   1.55264    0.248828   0.791629   0.851385   0.347293 
H  5.72761   1.46648   -2.43839   -0.664444   0.32684   -0.756419 
H  7.3146    1.97976   -1.77792   -0.530517  -0.104734  -0.126695 
H  6.90639   0.282023  -1.9176     0.156558  -0.587835  -0.271948 
H  5.16599  -1.22924    0.318905   0.300067  -0.0580464  0.325579 
H  2.88988  -1.98921    0.716669   0.217242   0.15202    0.0479529
H  0.506536 -1.69966    0.111113   0.0424629 -0.546345  -0.443974 
H -0.38653   1.20301   -0.237727   1.02022    0.254924   0.11864  
H -2.97318   1.95492   -0.252734  -0.218562  -0.84648   -0.0159083
H -5.24668   0.933909   0.0847174 -0.015606   0.25773   -0.0994974
H -3.5231   -2.81051    1.03029   -0.251678  -0.451327  -0.0399999
H -1.30634  -1.93843    0.537478  -0.719715   0.219979  -0.0129656
H  1.44531   1.91396   -0.222948  -0.434544   0.141215   0.0387497
H  3.66155   2.70101   -0.571036  -0.0700155 -0.351758  -0.140447 
36
Energy=-232.286151464 Properties=species:S:1:pos:R:3:forces:R:3
C  5.00338    3.91845   -2.30369    0.553004   -0.292966    0.961324 
N  3.62502    3.54721   -2.4176    -0.0400053   1.76586    -0.786528 
C  3.31182    3.70139   -3.82306   -2.53349    -0.751397    0.571664 
C  3.10232    2.50741   -1.69039    0.182745   -2.00255     1.78556  
C  3.83184    1.28655   -1.45332   -1.03366     1.19269    -0.408231 
C  3.27716    0.272944  -0.715827  -0.461837   -0.78323     0.408215 
C  2.03345    0.386523  -0.0668834 -2.13179    -1.56784    -1.93563  
C  1.15662   -0.876481   0.148656   2.60909     2.52746     1.80769  
C -0.0682616 -0.83625    0.698459  -0.00167129  0.528642   -0.558289 
C -0.676096  -1.85657    1.4824    -0.383486   -1.6034     -0.22572  
C -0.3247    -3.24064    1.45617    0.296271    0.636032   -0.250797 
C -0.975072  -4.11672    2.29224    0.506134   -0.477035   -0.418896 
C -2.01204   -3.72147    3.12388    0.080885    1.61212    -0.346882 
N -2.6896    -4.60027    3.93849   -0.962728   -1.85318     0.451572 
O -2.33842   -5.77133    3.86954    0.0340525  -0.205734    0.313404 
O -3.64229   -4.23906    4.61567    0.484601    0.28035    -0.182653 
C -2.44098   -2.40502    3.09435    0.602863    0.943139   -0.878945 
C -1.75951   -1.50367    2.28617   -0.67826     0.422179    0.399459 
C  1.37867    1.61769   -0.207565  -0.061594   -0.218743   -0.0762184
C  1.87049    2.61906   -0.988028   1.25754     1.16596    -0.74903  
H  5.38737    3.56355   -1.37706    0.317731   -0.0649456   1.18961  
H  5.26884    4.99854   -2.37134   -0.754356   -0.693172   -0.254981 
H  5.50092    3.32632   -3.03326    1.31503    -0.051438   -0.945612 
H  4.18801    3.72771   -4.41241    0.714541   -0.127165   -0.75888  
H  2.64697    2.86185   -4.10631    0.335759    0.297863   -0.247938 
H  2.73839    4.60631   -3.9761    -0.102027    0.43916    -0.160831 
H  4.70917    1.07645   -2.032      0.422229    0.14301     0.0668604
H  3.75477   -0.705897  -0.679676   0.0900972   0.260131   -0.0505661
H  1.81584   -1.69531    0.350485  -0.0439062  -0.709514   -0.237031 
H -0.68498    0.0496432  0.564425   0.221673   -0.0175864   0.187896 
H  0.448206  -3.58564    0.741015  -0.617842    0.206453    0.696994 
H -0.740892  -5.16791    2.29266    0.190044   -0.138771   -0.0495125
H -3.32445   -2.0855     3.60013   -0.206641    0.00634641  0.435194 
H -2.0993    -0.463071   2.26441    0.114714   -0.396731    0.0340444
H  0.421898   1.79797    0.229732  -0.360809   -0.117214    0.362033 
H  1.35166    3.57711   -1.04405    0.0450934  -0.354786   -0.148354 
36
Energy=-231.493479578 Properties=species:S:1:pos:R:3:forces:R:3
C -0.143254     3.11194   -4.77736  -0.245673  -0.756994  -0.294393  
N  0.195984     3.40626   -3.41726  -0.316562   1.21062   -1.06978   
C -0.597472     4.56324   -3.05792   0.129232  -0.687954   2.41705   
C  0.378967     2.37006   -2.53634   0.0918983 -2.551      0.928291  
C -0.419911     1.17048   -2.57754   0.813607   1.45679    0.361937  
C -0.201746     0.154475  -1.68361   0.0564807 -0.737832   0.99185   
C  0.855137     0.162406  -0.754212 -0.865678   1.13142    2.78072   
C  0.776638    -0.529064   0.628716  1.29692   -1.09744   -3.02073   
C  1.88968     -0.692873   1.36257   3.28576    1.51564    0.351614  
C  2.46583     -1.59597    2.36708  -2.2246    -1.31847    0.195072  
C  3.74796     -1.94841    2.88839  -0.474838   1.39743   -1.15121   
C  3.84523     -2.96751    3.80571   0.461205   0.280317  -0.0416806 
C  2.74913     -3.7179     4.204     0.131214   1.12874   -0.990154  
N  2.90565     -4.77901    5.06951  -0.793559  -1.50993    1.76158   
O  2.17881     -5.73966    4.84971   0.207244  -0.203319  -0.0359662 
O  3.60857     -4.70207    6.06783   0.242379   0.276609  -0.738048  
C  1.51126     -3.46388    3.6374   -0.179872   0.53386   -0.842952  
C  1.39551     -2.40639    2.74393  -0.645577  -1.39627    1.1683    
C  1.6981       1.2814    -0.79391  -0.131513   0.0126781 -0.0881445 
C  1.46858      2.33699   -1.62264  -0.443025   0.930501  -1.61547   
H -0.0106289    4.01021   -5.33195   0.0197019  0.848819  -0.536583  
H -1.17397      2.74776   -4.9933    0.47095   -0.0795318  0.300678  
H  0.609594     2.46239   -5.15384   0.306714  -1.12821   -0.442569  
H -0.954413     5.07019   -3.91309  -0.373244   0.415911  -0.595191  
H -1.42387      4.21475   -2.40775  -0.139042   0.419465  -0.313316  
H -0.000610597  5.23483   -2.45472   0.197596   0.36151    0.201481  
H -1.32387      1.15925   -3.15326  -0.027544  -0.0878972 -0.431985  
H -0.908792    -0.671127  -1.60605   0.0649425  0.162012  -0.208229  
H  0.00157769  -1.26716    0.645501 -0.551759  -0.0747683  0.205265  
H  2.70862      0.0150022  1.256    -0.132839   0.573066  -0.978661  
H  4.64412     -1.40984    2.52137  -0.644876  -0.402169   0.400578  
H  4.7969      -3.2646     4.21302   0.228606   0.160043   0.00671739
H  0.672897    -4.10428    3.79705  -0.266885  -0.248807   0.395864  
H  0.416062    -2.2063     2.29734   0.483005  -0.244925   0.457191  
H  2.51669      1.39194   -0.118013  0.291006  -0.15131    0.302914  
H  2.16726      3.17434   -1.65206  -0.321383  -0.138604   0.167958  
36
Energy=-232.306181403 Properties=species:S:1:pos:R:3:forces:R:3
C -2.00146   4.44172   1.90756    -0.142518  -0.652079   0.671852  
N -1.47111   4.16903   0.605959   -1.69818    1.65767   -0.945828  
C -1.06922   5.46171   0.0920594  -0.128067  -1.16489   -2.24553   
C -0.70214   3.05857   0.363507    1.35858   -2.36666    0.76568   
C  0.265899  2.56676   1.31215    -0.79608    0.774792  -1.57775   
C  1.01054   1.44968   1.03536     0.884201  -1.29702   -0.486845  
C  0.81725   0.663092 -0.115621   -1.29536    1.33291   -1.18909   
C  1.57448  -0.418461 -0.722338    1.37123   -1.068      2.30772   
C  1.74378  -1.53959  -0.00216744  0.498129   1.02541    0.91128   
C  2.68822  -2.61984  -0.131589    1.00522   -0.994972  -1.84397   
C  4.08472  -2.53098  -0.41745    -1.00263    0.771133   0.256169  
C  4.78974  -3.67781  -0.695314    0.639595   0.137991   0.0900721 
C  4.18488  -4.92333  -0.772725   -1.84418    0.848956  -0.00810167
N  4.86301  -6.0752   -1.10282     2.14475   -1.40127   -0.815267  
O  5.97327  -6.18071  -0.59721     0.0384192 -0.161425   0.0547041 
O  4.42807  -6.88723  -1.90787    -0.406477   0.565692   0.60148   
C  2.81443  -5.02365  -0.600372   -0.613384   1.02082    0.101611  
C  2.10151  -3.87674  -0.274329   -0.37689   -0.699401   0.294975  
C -0.202788  1.08232  -0.980531    0.152625   0.535362   0.152809  
C -0.913803  2.22396  -0.768662   -1.00241    1.63823    0.922567  
H -2.38974   3.54374   2.32577    -0.652203  -0.954518   0.281796  
H -2.8029    5.21117   1.99291     0.836588  -0.410492  -0.614031  
H -1.15397   4.66217   2.51055     0.574729   0.983565   1.2872    
H -0.413113  5.94657   0.763011    0.963103   0.694549   0.646567  
H -0.599235  5.29081  -0.896375    0.0686991  0.279885   0.451643  
H -1.93612   6.08377  -0.0886555  -0.304895   0.124686   0.105213  
H  0.565587  3.19085   2.13033    -0.170549   0.0192444  0.375064  
H  1.85305   1.17885   1.67126    -0.263296   0.0507866  0.0716202 
H  2.16243  -0.242384 -1.59933    -0.153811   0.0894317 -0.420144  
H  1.21134  -1.65511   0.939256   -0.365978   0.228322  -0.154115  
H  4.56724  -1.53365  -0.436287   -0.325619  -0.8581     0.0700359 
H  5.84187  -3.64634  -0.923087    0.200507   0.159386   0.0610352 
H  2.28357  -5.92838  -0.79554    -0.0217892 -0.478236   0.0838694 
H  1.01821  -3.95774  -0.137646    0.421821   0.0227162 -0.0564648 
H -0.415967  0.565247 -1.88956     0.0531652 -0.507453  -0.28853   
H -1.72533   2.49898  -1.44391     0.352961   0.0529724  0.0807087 
36
Energy=-232.027962765 Properties=species:S:1:pos:R:3:forces:R:3
C  6.42089    0.736047    2.45806  -0.264547   0.0198002  0.814307 
N  5.93766    0.399609    1.15311   1.86565   -0.235617  -0.259453 
C  6.88489   -0.566929    0.638533 -0.451209   0.974769  -2.24352  
C  4.59386    0.223531    0.937667 -2.75553   -0.23273    0.65676  
C  3.72836   -0.389357    1.91448   0.955014   0.427769  -1.46372  
C  2.38928   -0.541503    1.66412  -1.33101   -0.410891  -0.558401 
C  1.75994   -0.0316575   0.513101  0.303002  -1.421     -2.06069  
C  0.523476  -0.575616   -0.211128 -0.323801   2.21445    2.60789  
C -0.298777   0.333165   -0.760902  1.43954    0.174906  -1.35634  
C -1.65759    0.265165   -1.24527  -1.68764   -1.15482   -0.337036 
C -2.2414     0.0913285  -2.53709   1.37916    0.200831   0.507418 
C -3.60015   -0.0873419  -2.64375   0.193169   0.136663  -0.621884 
C -4.44546   -0.042909   -1.54528   1.48498    0.475452  -0.165646 
N -5.81195   -0.136551   -1.70031  -2.07473   -1.11316    0.563658 
O -6.45171    0.0742614  -0.677711 -0.466861   0.267924  -0.22507  
O -6.3341    -0.541088   -2.73006   0.666565   0.485285   0.104187 
C -3.91738    0.225712   -0.293534  1.00587    0.451376   0.0419653
C -2.54037    0.362255   -0.170262 -0.667024  -0.0312411  0.599327 
C  2.58641    0.662536   -0.380964  0.114943  -0.0805072  0.250861 
C  3.93068    0.772194   -0.194745  1.80666    0.302114   0.996329 
H  6.94856    1.65735     2.38875   0.853925   0.889221  -0.18952  
H  7.10458    0.00818199  2.95244  -0.755224   0.129859  -0.310896 
H  5.57025    0.969582    3.05162  -0.635228  -0.0547102  1.05595  
H  6.77625   -1.49332     1.13424  -0.0508564 -1.29819    0.404676 
H  6.70751   -0.656777   -0.451219  0.0644501 -0.349556   0.398138 
H  7.89896   -0.206256    0.75125   0.137689   0.206556   0.117163 
H  4.15867   -0.925704    2.7366    0.135578   0.156039   0.395396 
H  1.77224   -1.15126     2.32368   0.211769   0.155897   0.0527623
H  0.138397  -1.50416     0.156733  0.0153931 -0.465598  -0.20208  
H  0.0925516  1.30994    -1.03638   0.353973   0.101129   0.347688 
H -1.58886    0.13135    -3.43177  -0.558131  -0.206838   0.687586 
H -4.07427   -0.213195   -3.6025    0.074752  -0.0930639 -0.226826 
H -4.53709    0.416748    0.553758 -0.347139  -0.199298   0.262411 
H -2.12426    0.573876    0.820117 -0.190054  -0.156695  -0.385163 
H  2.20968    1.07095    -1.29223  -0.376756   0.0898789 -0.332441 
H  4.53648    1.35169    -0.892844 -0.126317  -0.356006   0.0742096
36
Energy=-231.817998779 Properties=species:S:1:pos:R:3:forces:R:3
C  6.17338  -2.68406  -1.35044   -0.276897    -0.386658   -0.619861 
N  5.80274  -1.54466  -0.564576   1.23299      0.0574128  -0.0411374
C  6.72497  -0.479421 -0.89861   -1.78873      1.00679    -0.469343 
C  4.46871  -1.28926  -0.368728  -2.89178     -0.216901   -0.180727 
C  3.48212  -1.50022  -1.39879    1.19779      0.695493    1.16392  
C  2.15749  -1.23916  -1.16178   -0.439562     0.146226    0.209728 
C  1.66329  -0.856859  0.0993584  0.912529     1.99044    -1.69358  
C  0.289153 -0.239432 -0.0196479  0.0300211   -0.536999    2.3886   
C -0.231998  0.996528  0.0513452  2.17928     -0.717801   -1.55652  
C -1.58895   1.43305   0.233148  -2.28891     -0.214686    0.232348 
C -2.68341   1.53255  -0.679032   1.52229     -0.356976   -0.0361064
C -3.93501   1.8366   -0.198868  -0.234256     0.00976146 -0.438409 
C -4.17178   2.11568   1.13874    1.62913     -0.502454   -0.712219 
N -5.4317    2.478     1.56331   -2.17272      0.471836    1.84405  
O -5.4977    3.53344   2.18068    0.000898294 -0.0658215  -0.280558 
O -6.3855    1.71952   1.45532    0.643984     0.239677   -0.582962 
C -3.10989   2.12615   2.02767    0.73658      0.197844   -0.483952 
C -1.84982   1.77552   1.55943   -0.0606524    0.160606    0.612048 
C  2.61198  -0.762254  1.12666   -1.10336      0.499247   -0.243078 
C  3.94288  -0.948747  0.908278   1.68915     -0.87907    -0.959903 
H  7.18838  -2.53699  -1.63364    0.870537     0.0243998  -0.502421 
H  5.60537  -2.90142  -2.28412    0.0579443    0.149731    0.68161  
H  6.20792  -3.51454  -0.687452  -0.497596    -1.16255     0.322593 
H  7.70699  -0.710394 -0.585505   0.957019    -0.274562    0.259734 
H  6.66984  -0.29838  -1.99007    0.366031     0.0884137   0.174527 
H  6.39277   0.434255 -0.423245   0.0232087    0.310113    0.269572 
H  3.80103  -1.64563  -2.41164    0.118677    -0.337925   -0.199898 
H  1.44183  -1.23652  -1.98359    0.258304    -0.171772    0.077162 
H -0.287552 -1.09      0.279925  -1.47358     -0.196701   -0.312824 
H  0.400453  1.85577  -0.160377   0.405105    -0.0735769   0.127905 
H -2.49573   1.38907  -1.76164   -0.247217    -0.0143072   0.88613  
H -4.78075   1.92743  -0.859417  -0.0294668   -0.122467   -0.263278 
H -3.21339   2.47737   3.02986   -0.259836    -0.0656461   0.421709 
H -1.0114    1.78353   2.26355   -0.364891    -0.0777946  -0.248764 
H  2.34185  -0.461355  2.1144    -0.476398     0.139922    0.421835 
H  4.64765  -0.903288  1.73978   -0.225593     0.186763   -0.267939 
36
Energy=-234.190412527 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8711    0.254016  -0.174524    0.0757968  -0.0653187   0.371262  
N  6.02833  -0.827395   0.28409    -0.129802    0.225467   -0.123583  
C  6.62949  -1.99865    0.862418    0.285196    0.0341133   0.0954727 
C  4.67263  -0.691243   0.255745   -0.338563   -0.0984851  -0.0382274 
C  4.05614   0.539364  -0.034331    0.0832491   0.227877    0.012058  
C  2.68806   0.670455  -0.102325    0.224659   -0.127862    0.0812685 
C  1.84255  -0.41996    0.132035   -0.149987    0.101598   -0.0202128 
C  0.404453 -0.330412   0.0774077   0.0564204  -0.294609    0.0404057 
C -0.33134   0.748022  -0.257358    0.21493    -0.142946    0.0741628 
C -1.76112   0.834028  -0.28389    -0.178472   -0.178336   -0.00772588
C -2.6138   -0.225864   0.0727182  -0.112563    0.0751149  -0.01678   
C -3.98083  -0.0705476  0.00699529  0.15017    -0.22681     0.11556   
C -4.53506   1.14256   -0.383102    0.0659553   0.181192   -0.10971   
N -5.95326   1.28589   -0.423154   -0.108278   -0.104139   -0.0882841 
O -6.6327    0.313703  -0.143903    0.0391562  -0.0286926   0.0523258 
O -6.41936   2.36183   -0.747049    0.0902594   0.136437   -0.00449855
C -3.70541   2.20867   -0.740786   -0.327181    0.108202    0.0451779 
C -2.3457    2.04369   -0.6943      0.0183094   0.0549176   0.0498309 
C  2.45382  -1.64263    0.448624   -0.198969    0.00143715 -0.164335  
C  3.81555  -1.78756    0.493858    0.250044    0.134695    0.0508633 
H  7.85526  -0.131966  -0.423602    0.0812982  -0.0705788   0.0296087 
H  6.98623   1.03352    0.598273   -0.00150143 -0.130273   -0.160369  
H  6.45756   0.706779  -1.07089    -0.0607519   0.013009   -0.0888366 
H  6.14673  -2.26552    1.80096    -0.104829    0.0404801   0.1285    
H  6.56907  -2.86546    0.200952    0.050117   -0.0288384  -0.146793  
H  7.6784   -1.79814    1.08597    -0.0515687  -0.00981448 -0.0971828 
H  4.66568   1.42546   -0.174455   -0.152517   -0.158755   -0.0161353 
H  2.27215   1.63948   -0.321036   -0.00659198  0.0489962  -0.0148819 
H -0.108355 -1.25519    0.323085    0.0537528   0.0716917   0.0294753 
H  0.17892   1.65048   -0.539447    0.0953723   0.241583   -0.0425415 
H -2.21576  -1.17272    0.414619    0.00344746  0.156297   -0.103403  
H -4.64091  -0.884864   0.263988   -0.0287044   0.00135548  0.0315883 
H -4.15633   3.15124   -1.03423     0.0770909  -0.177321    0.0243232 
H -1.70404   2.8701    -0.958533    0.0352197   0.0145669  -0.0429261 
H  1.81791  -2.50203    0.615529    0.0700848  -0.0160587   0.0595992 
H  4.23865  -2.7547     0.713862   -0.0702485  -0.0101916  -0.00505616
36
Energy=-233.129611559 Properties=species:S:1:pos:R:3:forces:R:3
C  1.43986   -4.1858     -4.0233   -0.287753    0.174368    -0.245548  
N  1.64597   -2.75504    -4.00051  -0.0625017   0.0599984    0.100231  
C  2.06795   -2.08475    -5.20067  -0.0803765  -0.10401     -0.236012  
C  1.34988   -2.04445    -2.87595  -0.00184987  0.354031     0.399492  
C  0.672637  -2.62464    -1.78815  -0.0431288  -0.103725    -0.201049  
C  0.40735   -1.92059    -0.636027 -0.191694    0.642195     0.242221  
C  0.788351  -0.580651   -0.501037  1.35468     0.669463    -0.689045  
C  0.659727   0.308222    0.640728 -1.15777    -0.266476     1.39005   
C  1.51141    1.14282     1.26887   1.57504     0.332871    -1.31623   
C  1.43624    2.00059     2.43393  -1.90457    -0.579809     0.481223  
C  2.21162    3.09723     2.85077   0.00423953 -0.677398    -0.69485   
C  1.90629    3.76065     4.01861  -0.195083    0.0962666    0.126835  
C  0.812315   3.37496     4.78374   0.146097   -0.403236    -0.535403  
N  0.512444   4.0928      5.97886  -0.394       0.344215     0.988497  
O  0.711044   3.53624     7.04449  -0.0177837  -0.0566601   -0.416148  
O  0.0530257  5.21495     5.88127   0.253426   -0.204963    -0.255593  
C  0.028383   2.28834     4.38683  -0.0967379   0.325548     0.631447  
C  0.347822   1.61754     3.23523  -0.152435    0.401647     0.516528  
C  1.43978    0.00897835 -1.59501   0.321875   -0.231595     0.00075138
C  1.7299    -0.691967   -2.736    -0.15019    -0.310595    -0.112747  
H  1.64444   -4.56645    -5.01972  -0.022031    0.0462503   -0.0979294 
H  0.402286  -4.4489     -3.7544    0.295189    0.052448    -0.188072  
H  2.11749   -4.68206    -3.33482   0.0965722  -0.0881462    0.227261  
H  1.99509   -1.00436    -5.08841  -0.0713203  -0.218856    -0.117535  
H  3.09979   -2.32078    -5.46923   0.0825747  -0.123575     0.0241509 
H  1.41494   -2.36684    -6.02795  -0.00584677 -0.109221    -0.141174  
H  0.312237  -3.64491    -1.86235   0.165544    0.200803     0.152053  
H -0.121398  -2.41496     0.161369 -0.0204653  -0.0313328    0.177595  
H -0.346736   0.198886    1.03268  -0.144129    0.110203     0.424301  
H  2.49371    1.28058     0.855975  0.535525   -0.357951    -0.716469  
H  3.04935    3.44607     2.26053  -0.0460695  -0.150785    -0.030805  
H  2.50664    4.59305     4.3526    0.0310353   0.0333259   -0.0740106 
H -0.827288   2.00735     4.99244   0.144188    0.000652022 -0.0845529 
H -0.264091   0.785955    2.92132   0.0616909   0.0676193    0.148189  
H  1.75854    1.03894    -1.50354  -0.0483721  -0.0518977   -0.0932392 
H  2.25769   -0.202615   -3.53896   0.0264435   0.158325     0.215582  
36
Energy=-233.503468035 Properties=species:S:1:pos:R:3:forces:R:3
C  2.33307   5.74688  -0.0218182 -0.418758    0.141778   -0.00885584
N  1.85386   4.79756   0.957576  -0.0547971   0.154868   -0.317188  
C  1.60068   5.23876   2.30269    0.3741      0.0304387   0.194407  
C  1.54194   3.5271    0.575583  -0.100452   -0.533859   -0.0216784 
C  1.48979   3.15093  -0.778806  -0.0610386   0.0902961   0.0683437 
C  1.2138    1.85964  -1.16593   -0.404486   -0.521596    0.174638  
C  0.954731  0.859285 -0.22201    0.745598    0.144196    1.37004   
C  0.718412 -0.557982 -0.430454  -0.589195   -0.324485   -1.37811   
C  1.33297  -1.66994   0.0193695 -0.245818    1.22642     0.193281  
C  1.03425  -3.02216  -0.347983  -0.348808   -0.432283   -0.198007  
C -0.060792 -3.39077  -1.14961    0.178896    0.0154519   0.0731473 
C -0.279953 -4.71447  -1.46105   -0.145225   -0.0679419   0.014591  
C  0.593044 -5.69847  -1.01318    0.175242    0.372331    0.224935  
N  0.353201 -7.05844  -1.36873   -0.137384   -0.766042    0.0113589 
O -0.748681 -7.52462  -1.13787    0.0746066   0.353673   -0.122288  
O  1.26181  -7.69481  -1.868      0.0874027   0.254344    0.156138  
C  1.68774  -5.3533   -0.216088  -0.0433823  -0.518772   -0.379641  
C  1.89067  -4.03754   0.109164  -0.0216755   0.240338   -0.00103325
C  0.979003  1.2375    1.12898    0.418109    0.00436824 -0.0528454 
C  1.27744   2.51514   1.52383   -0.0782555   0.416312   -0.14427   
H  2.08141   6.75419   0.296913  -0.101145    0.111921    0.00365021
H  1.87903   5.56946  -1.01201    0.198412    0.314614    0.537774  
H  3.41356   5.69073  -0.115974   0.290182   -0.0916608  -0.0958795 
H  2.19133   6.12122   2.54254    0.0781854   0.0312535  -0.151949  
H  0.551672  5.48394   2.48158   -0.160777   -0.0600886  -0.0892885 
H  1.90205   4.45195   2.99586   -0.0129927   0.233147    0.106718  
H  1.63377   3.89981  -1.55002    0.0563074  -0.420782    0.0580619 
H  1.17975   1.63177  -2.21794    0.0390276  -0.120321   -0.127279  
H -0.107491 -0.66465  -1.12691    0.0337287  -0.409516   -0.314344  
H  2.12327  -1.56435   0.739535   0.357429    0.116671    0.10428   
H -0.740313 -2.64625  -1.54433    0.11858    -0.0600141   0.136949  
H -1.12733  -5.00603  -2.06256   -0.0257325   0.00585687 -0.0331458 
H  2.36367  -6.1344    0.1169    -0.107102    0.153138   -0.0267538 
H  2.74256  -3.76842   0.714451  -0.00190667  0.0121535   0.0647586 
H  0.799074  0.474623  1.87493   -0.0326976   0.0896292   0.00655621
H  1.31166   2.75056   2.57558   -0.134177   -0.185842   -0.0370674 
36
Energy=-233.58491131 Properties=species:S:1:pos:R:3:forces:R:3
C  4.02225   -1.51669    4.93693   0.470224   -0.152561   -0.0100876  
N  4.34797   -1.0996     3.59156  -0.113593   -0.42037    -0.0442811  
C  5.72127   -1.11275    3.16544   0.137531   -0.116658    0.124811   
C  3.35421   -0.79346    2.71065  -0.288664    0.161733   -0.265265   
C  2.00078   -1.04106    3.00312  -0.0141285   0.0381963  -0.0324981  
C  0.992663  -0.696875   2.13209  -0.180924    0.248353   -0.470366   
C  1.2729    -0.0952679  0.899881  1.28127    -0.131072   -1.22432    
C  0.381601   0.295381  -0.180406 -1.53454     0.110385    0.817124   
C  0.48321    0.306058  -1.5243    1.02223     0.222161    1.24979    
C -0.482138   0.769437  -2.47977  -0.980274    0.0649026  -0.194957   
C -1.23759    1.94908   -2.35591   0.136551   -0.285583    0.13984    
C -2.20579    2.25546   -3.28647  -0.0910195   0.0879113   0.0100618  
C -2.42829    1.41992   -4.37429   0.179495   -0.194621    0.130298   
N -3.42187    1.77158   -5.33479  -0.420327    0.00199439 -0.206116   
O -4.39508    2.39493   -4.9487    0.225914    0.0581263   0.106326   
O -3.26205    1.42059   -6.48851   0.16395    -0.135845    0.0937012  
C -1.6879     0.243282  -4.51643  -0.194739    0.256904   -0.453111   
C -0.73993   -0.0688024 -3.5772    0.25264     0.134322   -0.0306022  
C  2.62382    0.128037   0.593385  0.241812   -0.0773598   0.241455   
C  3.63198   -0.18878    1.4655    0.149933   -0.11468     0.29835    
H  3.98196   -0.64699    5.58623   0.0378288   0.199494    0.289609   
H  4.77113   -2.22003    5.34014  -0.238203    0.26972    -0.287034   
H  3.04595   -1.99182    4.96066   0.234398   -0.193171    0.147233   
H  5.80321   -1.39493    2.1172   -0.0641743  -0.0893541  -0.031711   
H  6.20239   -0.139714   3.28485   0.0438335   0.113823    0.109282   
H  6.27658   -1.85384    3.74231  -0.00446227  0.0700395   0.081398   
H  1.73466   -1.55048    3.9229   -0.198728    0.248981   -0.30168    
H -0.0250252 -0.917889   2.40646  -0.169807   -0.0153162  -0.0276965  
H -0.563644   0.577456   0.272909 -0.476507    0.129277   -0.406473   
H  1.4065    -0.0123259 -1.97211   0.287679   -0.377058   -0.118412   
H -1.06598    2.6397    -1.54017   0.0754767  -0.199032    0.000522341
H -2.80009    3.15108   -3.18887   0.00228892  0.0450033  -0.0240204  
H -1.86947   -0.392273  -5.37724   0.0040006   0.0839088   0.168841   
H -0.159133  -0.970962  -3.69249  -0.0123117  -0.0615081   0.0598626  
H  2.86026    0.60866   -0.346775  0.0807871  -0.0720481   0.0978762  
H  4.65337    0.028315   1.19642  -0.0454293   0.0910004  -0.0377567  
36
Energy=-233.408298743 Properties=species:S:1:pos:R:3:forces:R:3
C -3.50321    0.0647712 -3.42046   0.0238768   -0.190357   -0.256919  
N -2.10794   -0.260671  -3.61399  -0.434575     0.0976647  -0.200251  
C -1.62588   -0.45438   -4.95494   0.199875    -0.0756197  -0.0615448 
C -1.25209   -0.275495  -2.55354   0.427648    -0.0827631   0.418211  
C -1.63412    0.196501  -1.28474  -0.219079    -0.00193574 -0.307346  
C -0.785114   0.146298  -0.203015  0.682101    -0.120667    0.123718  
C  0.511951  -0.365748  -0.322345 -0.136906     0.629942   -1.53105   
C  1.54025   -0.384687   0.697892  0.306933     0.208888    1.82027   
C  2.41996    0.561827   1.08089  -1.71586     -0.383406   -0.767591  
C  3.31153    0.532882   2.20506   0.88501     -0.58117     0.692193  
C  2.98816    0.0283306  3.47725  -0.0499977    0.041371   -0.550255  
C  3.9398    -0.0101609  4.4723    0.256775    -0.103071    0.180541  
C  5.23755    0.42035    4.22437  -0.356315     0.236605   -0.592979  
N  6.21169    0.357398   5.26387   0.674579    -0.183222    0.832984  
O  6.53163   -0.744904   5.67293  -0.289768     0.199813   -0.207147  
O  6.6658     1.39639    5.70443  -0.178329    -0.0937421  -0.401496  
C  5.57982    0.924488   2.96677   0.346333     0.0155687   0.612604  
C  4.62479    0.980764   1.98548  -0.305143     0.0303704  -0.0652123 
C  0.905456  -0.812093  -1.59306  -0.0634429   -0.089505    0.392391  
C  0.0580177 -0.78871   -2.66947  -0.527498     0.0955319  -0.205536  
H -3.84149   -0.352573  -2.47654  -0.137264    -0.180005    0.0148959 
H -4.13622   -0.339957  -4.22891   0.444399     0.100712    0.262964  
H -3.63973    1.14116   -3.37326  -0.170447     0.3574     -0.0856483 
H -1.60809   -1.51317   -5.20752  -0.0415341   -0.310653   -0.132832  
H -2.23446    0.054717  -5.70526  -0.0510924    0.096676    0.284426  
H -0.600121  -0.0895167 -5.02618  -0.0882734    0.167559   -0.145522  
H -2.61099    0.648581  -1.15175   0.208002    -0.11433     0.0632004 
H -1.12988    0.529498   0.742558  0.0387898    0.0346944   0.153921  
H  1.48462   -1.3061     1.26925   0.34273     -0.119924    0.232675  
H  2.44504    1.48918    0.538901  0.0513158    0.219636   -0.394012  
H  1.99647   -0.347792   3.69391   0.0477362    0.135454   -0.155328  
H  3.69423   -0.381344   5.45555  -0.0366881   -0.0464393   0.0127407 
H  6.60053    1.24769    2.78909  -0.190975    -0.0189292  -0.00991929
H  4.89108    1.35848    1.01032  -0.0164156    0.00921055 -0.0371357 
H  1.89831   -1.22822   -1.70202  -0.000762218  0.0807791  -0.0670202 
H  0.397331  -1.16935   -3.6196    0.0742601   -0.0621369   0.0770051 
36
Energy=-233.20224111 Properties=species:S:1:pos:R:3:forces:R:3
C -1.5642     3.65705   3.57683    0.0480965    0.0585982  -0.0881615 
N -0.335826   3.74194   2.81917   -0.411233     0.186629    0.0331821 
C  0.400423   4.97712   2.83081    0.0799764    0.159401   -0.00898323
C  0.156678   2.64075   2.18506    0.243355    -0.380955   -0.371822  
C -0.386181   1.35982   2.39268    0.0402428    0.211701    0.162028  
C  0.0834551  0.252645  1.72405    0.592026    -0.213334   -0.349707  
C  1.1412     0.350394  0.812764  -0.522952     1.45596    -0.397359  
C  1.68942   -0.695129 -0.0286656  0.246393    -1.97175    -0.426989  
C  1.50614   -0.988841 -1.33121   -0.493731     1.83089    -0.463452  
C  1.97483   -2.03575  -2.21493    0.87713     -1.16393     1.28167   
C  2.30558   -2.02963  -3.58174   -0.373897     0.49335     0.559309  
C  2.77709   -3.17302  -4.188      0.10431     -0.0225614  -0.0199155 
C  2.96028   -4.33748  -3.45217   -0.198241     0.118679    0.306025  
N  3.46753   -5.50452  -4.09571    0.17612     -0.36839    -0.360874  
O  4.22767   -5.34976  -5.03539   -0.142579     0.152119    0.0957757 
O  3.11096   -6.59501  -3.69136   -0.00833188   0.199439    0.220935  
C  2.6385    -4.36454  -2.09255    0.116924    -0.529022   -0.241933  
C  2.14976   -3.23083  -1.49754    0.276613    -0.449255   -0.216869  
C  1.70295    1.62223   0.623944  -0.242848    -0.230221   -0.214106  
C  1.22505    2.73382   1.26685   -0.24284      0.0631625   0.462265  
H -1.60355    2.69821   4.08542   -0.160134     0.0834691   0.209113  
H -2.45252    3.74567   2.92789    0.227069    -0.00119537  0.103367  
H -1.60392    4.43432   4.33429    0.0635041    0.133368   -0.0293481 
H  0.94979    5.10631   1.89987   -0.176339     0.178323    0.043464  
H -0.243068   5.85002   2.95927   -0.113346    -0.237228    0.0185246 
H  1.13469    4.95858   3.63758    0.135478     0.141863    0.21284   
H -1.17385    1.22276   3.12557    0.12204     -0.147786   -0.340557  
H -0.366219  -0.704157  1.92933   -0.0509263   -0.149522   -0.0735195 
H  2.31179   -1.35207   0.571022   0.233253    -0.338233   -0.125282  
H  0.923304  -0.315645 -1.93244   -0.472782     0.790503    0.10881   
H  2.20833   -1.13028  -4.17637   -0.0834173   -0.0013092   0.147479  
H  3.01781   -3.17971  -5.24008    0.0373886    0.0273008  -0.0112696 
H  2.79669   -5.28044  -1.5322    -0.0473675    0.122017   -0.110245  
H  1.91248   -3.24707  -0.444955  -0.0285955   -0.037986   -0.0679312 
H  2.50988    1.72191  -0.0900172 -0.000718816  0.0422975   0.0517402 
H  1.67175    3.69473   1.06716    0.150361    -0.206395   -0.0982051 
36
Energy=-233.168330893 Properties=species:S:1:pos:R:3:forces:R:3
C  1.69504    0.982408   5.70673  -0.114708   -0.030308    -0.0862393 
N  0.591047   0.987381   4.77327  -0.0788042  -0.194985     0.0793798 
C -0.745815   1.19771    5.25941  -0.0283927  -0.139814     0.487623  
C  0.825182   0.889256   3.43431   0.0446963  -0.103613    -0.645978  
C  2.1235     0.973732   2.89968  -0.095973    0.127043     0.271366  
C  2.36674    0.835625   1.55238  -0.358336    0.06092     -0.647104  
C  1.32291    0.619508   0.645454 -0.839715   -0.836136     1.09373   
C  1.40967    0.37108   -0.78089   0.866897   -0.0186184   -1.61911   
C  1.22832   -0.741816  -1.51917  -0.928755    1.05521      1.96432   
C  1.33229   -0.934904  -2.94161   0.665082    0.475433    -1.46117   
C  0.452941  -0.455798  -3.92893   0.252812   -0.0761051    0.693492  
C  0.737586  -0.643168  -5.26351   0.155578    0.000209112 -0.327113  
C  1.9097    -1.28041   -5.65215  -0.0169923  -0.13749      0.703934  
N  2.19313   -1.44993   -7.03938   0.142009    0.0251973   -1.03134   
O  2.30661   -0.44586   -7.72036  -0.154826   -0.128039     0.339997  
O  2.29332   -2.57833   -7.48263   0.0711459   0.14411      0.413318  
C  2.79737   -1.76328   -4.68689  -0.0513739  -0.151216    -0.738101  
C  2.50051   -1.59358   -3.35976  -0.226901    0.0734581    0.168731  
C  0.0237529  0.56212    1.17242   0.254605   -0.291756    -0.067827  
C -0.224619   0.673698   2.51526   0.262919    0.240116     0.364708  
H  2.44804    1.68986    5.37191   0.19445     0.138111     0.153194  
H  2.16132   -0.0150146  5.78303  -0.169291    0.21463     -0.0609224 
H  1.36649    1.29275    6.69426  -0.138877   -0.0461383    0.0105486 
H -0.971431   2.25847    5.35445  -0.0369567   0.328938    -0.0340751 
H -1.50058    0.756091   4.60531   0.209303   -0.0246199    0.34478   
H -0.840327   0.758512   6.25367  -0.0588105  -0.108536    -0.0263667 
H  2.96077    1.18992    3.55433  -0.105699   -0.189528    -0.236472  
H  3.38095    0.917251   1.19947   0.11707    -0.0632253   -0.118164  
H  1.72892    1.28094   -1.27966   0.161228   -0.033566    -0.497936  
H  0.873365  -1.63029   -1.03031   0.0739335  -0.384581     0.474354  
H -0.451347   0.0759066 -3.66171   0.11193    -0.102541     0.128863  
H  0.0593734 -0.292093  -6.02616  -0.0270873   0.0581528    0.00330093
H  3.71203   -2.25035   -5.00945  -0.154027    0.0525604    0.09702   
H  3.19116   -1.9552    -2.6136   -0.00207388  0.0127955    0.0484632 
H -0.795264   0.377702   0.489779 -0.0125002   0.0379688    0.0558217 
H -1.23798    0.594536   2.87526   0.0164399   0.015958    -0.299024  
36
Energy=-233.589451888 Properties=species:S:1:pos:R:3:forces:R:3
C  1.63248   -3.73338    4.23562   -0.139198     0.0839667   0.0851905 
N  1.12024   -2.38207    4.27725    0.0753406    0.297827   -0.182003  
C  0.678409  -1.83146    5.53003   -0.21534     -0.389138    0.308891  
C  1.14888   -1.60293    3.15949   -0.0720331    0.206201   -0.270163  
C  1.83673   -1.99692    1.9975     0.103529    -0.0813166  -0.0564853 
C  1.83441   -1.23055    0.854639  -0.116825    -0.00414539  0.16449   
C  1.15558   -0.007717   0.802907  -0.0785341   -0.195758   -0.165255  
C  1.09589    0.820303  -0.376599   0.0970414    0.518941   -0.388741  
C  1.26257    0.435048  -1.65733    0.312149    -1.84587    -0.929181  
C  1.28495    1.10731   -2.94077   -0.29934      1.67835     1.1348    
C  1.38977    0.629064  -4.25906   -0.0236408   -0.325296    0.626019  
C  1.3945     1.50839   -5.31924   -0.0475415   -0.159581    0.062469  
C  1.26595    2.875     -5.10288    0.128029    -0.0246857   0.073635  
N  1.26263    3.76035   -6.22078   -0.158254     0.268563    0.0323212 
O  1.27386    4.95777   -5.99534    0.0353377    0.00569965  0.0629883 
O  1.22536    3.28694   -7.34074    0.0658838   -0.157518    0.00701685
C  1.15973    3.37084   -3.80068   -0.0529552    0.384014   -0.197345  
C  1.17654    2.49447   -2.74716   -0.0727701    0.659846   -0.683891  
C  0.491256   0.401137   1.96923    0.000526296  0.104227   -0.202534  
C  0.467775  -0.367556   3.10321    0.199905    -0.164319   -0.11119   
H  2.54327   -3.7511     3.64423    0.133437    -0.188556    0.0915387 
H  0.907775  -4.43203    3.78309    0.127497     0.234334    0.126077  
H  1.88021   -4.08238    5.23377   -0.10715      0.0603412   0.129378  
H  1.48168   -1.82017    6.26473    0.271806    -0.0226435   0.0734958 
H  0.307028  -0.809405   5.42992    0.166547    -0.436129    0.113652  
H -0.118142  -2.45806    5.93407   -0.183765     0.0128256   0.0971258 
H  2.41928   -2.91176    2.00253   -0.192396     0.20304    -0.18881   
H  2.38529   -1.57943   -0.0024654  0.0405911    0.0262554  -0.088949  
H  0.902178   1.86806   -0.168673  -0.125045    -0.0848068   0.119963  
H  1.41373   -0.608353  -1.86429    0.073215    -0.778007    0.490178  
H  1.45603   -0.431562  -4.46531    0.0441697    0.0307784   0.159747  
H  1.49061    1.14934   -6.33251   -0.0241221   -0.0162519  -0.00805872
H  1.05111    4.44038   -3.65179    0.0466057   -0.161265   -0.0559004 
H  1.08228    2.87523   -1.74185    0.0567603    0.0825085  -0.221152  
H -0.0545741  1.33507    1.94388    0.0193254   -0.00651266  0.0827845 
H -0.0805632 -0.0234526  3.96558   -0.0887855    0.18408    -0.292107  
36
Energy=-233.317276053 Properties=species:S:1:pos:R:3:forces:R:3
C  5.1863      -3.87301  -1.54214   -0.283421    -0.36535    -0.110979  
N  3.90476     -3.48021  -2.08381    0.224929     0.289283   -0.0612134 
C  3.44808     -4.07904  -3.30881    0.0524967   -0.248815   -0.019971  
C  3.10415     -2.62695  -1.38507   -0.469418     0.443828    0.195109  
C  3.39662     -2.2508   -0.0616069  0.0710223   -0.337205   -0.146008  
C  2.61155     -1.35897   0.63248   -0.708368     0.348679   -0.00522054
C  1.46922     -0.794812  0.0531576  0.537698    -0.135845   -1.65493   
C  0.590354     0.214977  0.610499  -0.487094     1.06322     1.55469   
C  0.461278     1.53387   0.364872   1.55763     -1.7228     -0.169994  
C -0.273318     2.53436   1.09145   -1.49791      0.27811     0.740915  
C -0.000348683  2.9959    2.39147    0.11416     -0.375521   -0.476997  
C -0.860346     3.87488   3.01196   -0.0193923    0.138692    0.0721869 
C -1.99133      4.33978   2.35188    0.111027    -0.261915   -0.274538  
N -2.85412      5.26613   3.00831   -0.417636     0.203711    0.327827  
O -2.82715      5.30805   4.2258     0.172363    -0.0433478  -0.184566  
O -3.58669      5.95857   2.32737    0.128262    -0.156259   -0.112857  
C -2.28042      3.8942    1.0593    -0.23161      0.567249    0.208061  
C -1.43351      3.0034    0.453164   0.231229     0.102743   -0.0202399 
C  1.1595      -1.18907  -1.25735    0.210055     0.256086    0.131252  
C  1.94951     -2.05718  -1.96419    0.331913    -0.285698    0.208306  
H  5.85784     -4.14006  -2.35289    0.00937039  -0.0937506  -0.152903  
H  5.09197     -4.74011  -0.865887   0.0518054    0.141615   -0.116018  
H  5.63844     -3.04995  -0.996582   0.012188     0.0745257  -0.0153837 
H  2.51306     -3.627    -3.63524    0.276629    -0.207209   -0.0188507 
H  4.16933     -3.97125  -4.12165    0.15216      0.0310991   0.0916357 
H  3.25336     -5.14055  -3.14864    0.0638779   -0.245814   -0.0686757 
H  4.24239     -2.698     0.44929   -0.19535      0.162918   -0.045816  
H  2.88044     -1.11405   1.64615    0.000981915  0.128057    0.118964  
H -0.0130367   -0.230329  1.39546   -0.186668     0.333343    0.384544  
H  1.0292       1.96458  -0.439064   0.340379     0.00983167 -0.430347  
H  0.889974     2.68137   2.92086   -0.0807818   -0.125898   -0.16298   
H -0.665276     4.22077   4.01554    0.0172548    0.0338042   0.0153079 
H -3.16341      4.27518   0.556246   0.118915    -0.0925989   0.105035  
H -1.64922      2.66806  -0.549594  -0.0175585   -0.0888138   0.00154822
H  0.290332    -0.750337 -1.72943    0.0178883   -0.0698094  -0.0191561 
H  1.68519     -2.30798  -2.97909   -0.209027     0.249851    0.112259  
36
Energy=-233.487280684 Properties=species:S:1:pos:R:3:forces:R:3
C -0.604791  4.55516   3.03098   -0.361575    0.138758   -0.249446  
N -1.32271   3.39654   2.54906    0.23076     0.0520895  -0.0485944 
C -2.7579    3.37776   2.63838   -0.0895094  -0.0775156   0.142249  
C -0.649647  2.39309   1.91872    0.105892   -0.410553   -0.224459  
C  0.702515  2.5217    1.55304   -0.0250438   0.194867    0.0428894 
C  1.3952    1.49581   0.952057  -0.237745   -0.135911   -0.277382  
C  0.775431  0.275139  0.661083  -0.261321    0.629473   -0.234349  
C  1.41135  -0.817648 -0.0367577  0.904268   -0.857063   -0.15925   
C  2.2198   -0.762713 -1.11373    0.27979     1.66545    -0.947151  
C  2.93714  -1.73746  -1.90987   -0.559883   -1.46183     1.2732    
C  3.49117  -1.67768  -3.20103   -0.316441    0.523782    0.492667  
C  4.09118  -2.78831  -3.75213    0.144562    0.0956808   0.0567679 
C  4.18354  -3.97178  -3.02975   -0.180838    0.120474    0.0762097 
N  4.82213  -5.10061  -3.62264    0.182531   -0.437661    0.104474  
O  4.45463  -6.2091   -3.27488   -0.0570256   0.134711    0.100871  
O  5.71535  -4.90922  -4.42597   -0.148239    0.224318   -0.068943  
C  3.64017  -4.05202  -1.74478    0.183108   -0.488286   -0.135002  
C  3.02536  -2.95111  -1.20793    0.393599   -0.64707    -0.265113  
C -0.580773  0.153407  0.999745   0.330995   -0.326388    0.225159  
C -1.27108   1.1609    1.62087    0.229033    0.257206    0.0464122 
H -1.08392   4.9326    3.92962   -0.179052    0.0533646   0.0895643 
H -0.586136  5.36266   2.27885    0.00662699 -0.132171    0.153665  
H  0.416854  4.29097   3.28773   -0.0394939  -0.0193473   0.0678199 
H -3.07946   3.32115   3.67691   -0.033508    0.0533099   0.269329  
H -3.22633   4.25866   2.1944     0.184446    0.102603   -0.102584  
H -3.1359    2.48627   2.13566   -0.120704    0.476133    0.0265241 
H  1.21425   3.46476   1.71146   -0.0157088  -0.261074   -0.05684   
H  2.42703   1.65449   0.687565   0.119282   -0.0754927  -0.0368506 
H  1.24606  -1.77775   0.442238  -0.352639   -0.0880522  -0.204034  
H  2.41433   0.194314 -1.56164   -0.35766     0.889418    0.0896154 
H  3.46782  -0.761692 -3.77746   -0.146      -0.00887504  0.111544  
H  4.5043   -2.75403  -4.74864    0.0284822   0.0263186  -0.00650289
H  3.7298   -4.98191  -1.19237   -0.0236849   0.12031    -0.115947  
H  2.61622  -3.00824  -0.211012   0.117897   -0.0921457  -0.109096  
H -1.07334  -0.788954  0.799405  -0.0650364   0.0618874  -0.0463066 
H -2.30497   1.00928   1.88704    0.129834   -0.300713   -0.0811069 
36
Energy=-233.247249299 Properties=species:S:1:pos:R:3:forces:R:3
C  4.74071    2.87589    3.55191  -0.252204    0.135809  -0.370139  
N  3.32554    2.6387     3.54979  -0.544038    0.701371   0.66714   
C  2.60477    2.59384    4.79439   1.26401     1.33326    0.415601  
C  2.69689    2.09764    2.46658  -0.80614    -0.6718    -1.01942   
C  3.23736    0.933139   1.89918  -2.15075     0.665287  -1.3736    
C  2.55628    0.317497   0.851891  0.386494   -0.948752   0.194898  
C  1.34061    0.775073   0.316527  0.676376    0.689539   0.647235  
C  0.571279   0.0893145 -0.671948 -0.923266   -0.645851  -0.371881  
C  0.902461  -1.09921   -1.22894  -0.837781    0.559186  -0.715208  
C  0.112515  -1.74318   -2.27563  -0.0523466  -0.0509103  0.462142  
C -1.24628   -1.47711   -2.45426  -1.34795    -0.128727   0.354135  
C -2.01149   -2.15138   -3.40139   0.815562    0.0402635  0.3514    
C -1.38375   -3.0758    -4.25437  -1.09436     0.75258    0.34273   
N -2.19678   -3.72153   -5.24472  -0.968518    1.11709    1.56649   
O -3.40806   -3.65543   -5.1358    0.0407672   0.0933172  0.210381  
O -1.6354    -4.26358   -6.12811   1.3153     -1.41563   -2.10223   
C -0.0371619 -3.32616   -4.12903   0.646458    0.457601   0.673036  
C  0.674696  -2.71003   -3.11738  -0.444112    0.41469    0.180661  
C  0.895692   2.01881    0.835577 -0.00905792 -1.20523   -0.943321  
C  1.48239    2.61137    1.90412   1.06256     0.166288   0.389652  
H  4.89981    3.97949    3.55325   0.186511   -0.571374   0.453267  
H  5.072      2.53521    2.56568   0.500536   -0.0979031  0.405182  
H  5.23113    2.3589     4.40171  -0.0177392   0.398507  -0.582204  
H  2.90016    3.49197    5.39921  -0.320749   -0.715267  -0.235583  
H  1.56458    2.62369    4.59694  -0.940308    0.0497074 -0.0888296 
H  2.84623    1.68782    5.34134   0.076303   -0.231326   0.308502  
H  4.07915    0.466693   2.30122   1.12138    -0.386569   0.442471  
H  2.98552   -0.647915   0.536384 -0.36087     0.545971  -0.0368067 
H -0.442343   0.464577  -0.93749   1.02687     0.197766   0.315934  
H  1.84097   -1.52262   -0.989533  0.679111   -0.486508  -0.00874846
H -1.79691   -0.861617  -1.7198    0.474187   -0.180744  -0.650698  
H -3.07523   -1.98717   -3.48227   0.0720453  -0.0180157 -0.030509  
H  0.526925  -3.95405   -4.76697  -0.0547552  -0.718111  -0.595164  
H  1.68354   -2.96345   -2.92347   0.823805   -0.248857  -0.166657  
H  0.0863996  2.47141    0.291675 -0.363917    0.216688   0.282904  
H  1.02375    3.54252    2.18445   0.320575    0.186647   0.627242  
36
Energy=-232.016715937 Properties=species:S:1:pos:R:3:forces:R:3
C -4.36453    1.98865   0.79835    0.78082    0.887403    -0.740065  
N -3.10787    1.85278   1.48131   -0.579697  -0.600023     0.977876  
C -2.78444    2.70995   2.59142    1.03433   -0.102052    -0.723108  
C -2.09306    1.12148   0.936661   1.3144    -0.826752    -0.370889  
C -1.6949     1.4149   -0.376917   1.09743   -2.02427      0.993968  
C -0.600854   0.740738 -0.913814   0.0542795  0.585851    -0.527654  
C  0.15641   -0.221209 -0.224579   1.59801    2.67023     -0.224207  
C  1.63339   -0.257952 -0.739081  -1.90597   -3.53685      0.461726  
C  2.82329   -0.271104 -0.0937476 -1.36181   -0.16562     -1.01786   
C  4.01757   -0.888613 -0.666284   0.401095   0.22017     -0.0690797 
C  4.02507   -2.15323  -1.25765   -0.325709  -1.17187      0.162215  
C  5.1972    -2.74376  -1.7209    -0.184742   0.746253     0.405653  
C  6.39895   -2.01701  -1.65917   -0.860096  -1.07505     -0.451122  
N  7.57888   -2.64392  -2.18218   -1.7272    -1.14539     -0.0635208 
O  7.50911   -3.80408  -2.54631   -0.193861   0.0556123    0.136802  
O  8.55089   -1.98077  -2.25121    2.35256    1.49597     -0.107348  
C  6.41304   -0.751596 -1.12043   -0.738261   0.468345     0.403524  
C  5.25064   -0.23125  -0.583904  -0.384902  -0.533373    -0.187805  
C -0.354753  -0.574345  1.05145    1.60233   -0.270581    -1.33151   
C -1.36591    0.10759   1.64276   -1.15047    0.344454    -0.603561  
H -4.19       1.74341  -0.275254  -0.55774   -0.213276     0.784514  
H -4.51679    3.07234   0.828398  -0.996639  -0.0907524   -0.105186  
H -5.18466    1.39977   1.25723    0.431769   0.358061    -0.309608  
H -1.99633    3.4229    2.23045   -0.399391  -0.245255     0.56039   
H -3.64119    3.25169   2.89861   -0.7408     0.479488     0.312788  
H -2.40076    2.13084   3.42554    0.145504   6.40526e-05  0.171246  
H -2.13388    2.187    -0.923706  -0.705229   0.845807    -0.654686  
H -0.284911   1.10506  -1.90541    0.0866522 -0.386364     0.522353  
H  1.59178   -0.885601 -1.65728    0.323387   0.827873     0.136131  
H  2.91532    0.281545  0.802632   0.271466   0.322566     0.809853  
H  3.13228   -2.80224  -1.20135    0.396188   0.664459    -0.279086  
H  5.20113   -3.74978  -2.11202    0.0188359  0.0800029    0.00516768
H  7.25483   -0.111244 -1.0932     0.934817   0.0276547   -0.0314994 
H  5.2509     0.690301 -0.0639588  0.230724   0.822531     0.1867    
H  0.0938655 -1.44632   1.49193    0.198053   0.0495652    0.548319  
H -1.63179   -0.27356   2.6123    -0.460133   0.435112     0.218574  
36
Energy=-231.994464316 Properties=species:S:1:pos:R:3:forces:R:3
C  5.94163   -2.82476   -2.11385    0.099304    0.874629   0.997211 
N  4.99613   -1.81839   -2.50981   -0.263549   -0.425295  -0.959493 
C  5.34948   -0.801744  -3.46498    1.47771    -0.585048   0.340241 
C  3.85151   -1.60811   -1.79785   -1.50365     0.359587   0.713756 
C  3.96075   -1.39032   -0.415549  -2.29225    -0.181533  -0.901368 
C  2.81176   -1.08296    0.309054   0.504962    0.312023   0.453576 
C  1.52855   -0.960939  -0.249807   1.80684     2.18036    0.674236 
C  0.647471  -0.0780036  0.645547  -2.41935    -2.1199    -1.02237  
C  0.0912647  1.15237    0.54902    0.931126   -1.08485   -0.018966 
C -1.06795    1.65247    1.28964   -0.236201   -0.639936   0.776352 
C -1.2144     1.33145    2.6404    -0.385002   -1.00001    0.919791 
C -2.35941    1.66537    3.3578     0.242454    0.170659  -0.742334 
C -3.36843    2.41222    2.72513    0.60505    -0.203744   0.807791 
N -4.50344    2.77973    3.52256   -0.568659    0.174613  -2.39332  
O -5.50946    3.1492     2.94389    0.146212    0.0798059 -0.19786  
O -4.40884    2.67183    4.69249    0.210595   -0.183168   2.60159  
C -3.23134    2.77912    1.40669    0.728936   -0.314087  -0.500017 
C -2.12572    2.35146    0.696412   0.821158   -0.222577   0.386743 
C  1.4451    -1.30911   -1.62315   -1.23133     0.807093   1.87213  
C  2.54438   -1.53761   -2.38243    1.16072    -0.775743   0.363811 
H  5.61541   -3.22845   -1.12701    0.173089   -0.175644  -0.937266 
H  6.83118   -2.22271   -1.90244    0.743641   -0.788008  -0.141104 
H  6.09396   -3.60959   -2.88248   -0.0515938   0.433425   0.497327 
H  6.43799   -0.923791  -3.70984   -0.904248    0.249022   0.0910316
H  4.77116   -0.91847   -4.34463   -0.48507     0.0467138 -1.11996  
H  5.17672    0.183389  -3.04307    0.0635468   0.249761   0.0528665
H  4.88675   -1.35856    0.0633278  1.16644    -0.172577   0.515717 
H  2.99695   -0.818746   1.36343   -0.404608   -0.0927331 -0.498266 
H  0.0537779 -0.815623   1.23053    0.260666    0.63421    0.270415 
H  0.593305   1.8879    -0.0204904  0.269057    0.597684  -0.915277 
H -0.509086   0.63514    3.1294    -0.187073    0.755723  -0.350305 
H -2.49068    1.35058    4.38188    0.00942881  0.05945   -0.0470452
H -3.90736    3.39322    0.872571  -0.867805    0.298488  -0.0342662
H -2.04322    2.52107   -0.344753  -0.075949    0.410233  -0.780543 
H  0.444689  -1.41669   -2.00159   -0.139774    0.293579  -0.493993 
H  2.31738   -1.77861   -3.40535    0.595179   -0.022209  -0.280829 
36
Energy=-231.982846233 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86805  -1.22057    -1.07408   -0.0344792  -0.0949853  -0.568534 
N  5.68865  -0.815426   -1.78453    0.323288   -0.493025   -1.21379  
C  5.77898   0.00729834 -2.96163    1.69882    -0.399942    0.227892 
C  4.46787  -0.869403   -1.17784   -1.56891     0.204035    0.636666 
C  4.33649  -0.303132    0.0997273 -1.95527    -1.25795    -0.833068 
C  3.07685  -0.268177    0.692848   0.251018    0.548346    0.416332 
C  1.90284  -0.755651    0.0945927  0.51432     2.94193     0.0366351
C  0.662845 -0.0231748   0.664291  -1.07475    -3.30604    -0.271015 
C -0.326699  0.726361    0.124385   1.25958    -0.543974    0.28637  
C -1.67038   0.935253    0.666662  -0.112788   -0.2781      1.06255  
C -1.83097   1.18938     2.02999    0.00243255 -0.595633    1.21747  
C -3.08766   1.25804     2.62433    0.0308654   0.00990223 -0.751175 
C -4.23251   1.14119     1.81696    0.669515    0.320048    0.639352 
N -5.50736   1.2746      2.46199   -0.26559    -1.96566    -1.20984  
O -6.33655   0.403739    2.26836    0.210169    0.0238704  -0.287715 
O -5.67052   2.20592     3.1658    -0.191666    2.00151     1.52419  
C -4.10391   0.933063    0.463504   0.80398    -0.191559   -0.229717 
C -2.8433    0.775854   -0.0805006  0.895475    0.36549     0.387854 
C  2.10202  -1.42796    -1.13934   -1.55053     0.725089    1.48111  
C  3.2922   -1.41811    -1.78779    1.2967     -0.242499    0.58062  
H  7.61964  -1.50965    -1.8453    -0.180344    0.490711    0.673235 
H  6.58794  -2.1544     -0.576136   0.303785    0.325716    0.452421 
H  7.22468  -0.426327   -0.387087   0.235859   -0.599068   -0.213502 
H  6.7672   -0.19735    -3.45279   -0.828826    0.290864    0.264881 
H  4.99259  -0.239984   -3.62669   -0.718074   -0.174309   -0.711914 
H  5.71318   1.0571     -2.69344    0.0938558   0.439427   -0.0891968
H  5.13388   0.174694    0.57266    1.06947     0.358189    0.564149 
H  3.0379    0.28898     1.64357   -0.290524   -0.341896   -0.470622 
H  0.352273 -0.661063    1.52185    0.0388191   0.773178   -0.0171903
H -0.100274  1.3301     -0.71324    0.117187    0.250336   -1.10487  
H -0.961989  1.15266     2.71188   -0.449142    0.355124   -0.625805 
H -3.19701   1.38522     3.6906     0.00913519  0.0496495  -0.0579296
H -4.90595   0.898239   -0.225646  -0.883972   -0.167153   -0.108902 
H -2.71347   0.504958   -1.09507   -0.148714   -0.0340284  -0.870302 
H  1.2498   -1.977      -1.49697   -0.167523    0.099484   -0.557313 
H  3.28061  -1.96193    -2.71521    0.596829    0.11292    -0.259331 
36
Energy=-231.893253844 Properties=species:S:1:pos:R:3:forces:R:3
C -3.65904   2.66888   -2.1553     0.161749    0.177956    0.446501 
N -2.32948   3.01334   -1.73964    0.0753594   0.987928    0.385382 
C -1.73381   4.24892   -2.17448   -1.75151     0.565009    0.384874 
C -1.47464   2.06207   -1.26464    1.14961    -1.08557     0.376693 
C -1.31656   0.881821  -2.0077     1.11307    -0.0218753   2.36962  
C -0.3796   -0.0578878 -1.5849     0.986124   -0.682617   -0.68734  
C  0.443274  0.0924689 -0.456135   2.41174     1.73217    -0.974041 
C  1.95128  -0.337804  -0.255401  -2.98343    -2.46649     0.175916 
C  2.23253  -0.717055   1.01329    0.500902   -0.481499   -0.959678 
C  3.27038  -1.70235    1.3354     0.927799    0.726438    0.457254 
C  3.10262  -2.84065    2.12608   -0.552258   -0.161028    1.18795  
C  4.17887  -3.63124    2.51835   -0.0930898   0.687098   -0.601359 
C  5.46498  -3.31793    2.04512   -1.01195    -0.950932    0.516624 
N  6.5414   -4.17932    2.44282   -1.90233    -0.794605    0.136926 
O  6.27247  -5.26167    2.93233   -0.231487    0.164417    0.0353516
O  7.63639  -3.79139    2.24324    2.63199     0.890334   -0.415309 
C  5.65309  -2.22655    1.22952   -0.620899    0.571051   -0.286278 
C  4.5791   -1.40817    0.935286  -0.374635   -0.68281     0.0884124
C  0.164203  1.23951    0.331695   0.198622   -1.18992    -0.273466 
C -0.6808    2.2157    -0.0807819 -1.2514     -0.0863957  -0.335823 
H -4.35373   3.39756   -1.67607    0.216493   -0.231205   -0.714544 
H -3.86079   1.71001   -1.6671    -0.213265   -0.00905862 -0.563494 
H -3.74061   2.64399   -3.26105   -0.345606   -0.0453052   0.541469 
H -2.38423   5.09152   -1.81857    0.543166   -0.359253   -0.408    
H -0.768753  4.33887   -1.74736    0.826891    0.152806    0.369899 
H -1.65749   4.27659   -3.25696   -0.00871918  0.143773   -0.347685 
H -1.81024   0.734177  -2.9145    -0.81051    -0.199961   -0.946563 
H -0.237805 -0.902169  -2.27981    0.185332    0.297034    0.507043 
H  2.51781  -0.882617  -1.04342   -0.762741    0.811656    0.264284 
H  1.70351  -0.257246   1.80456   -0.543908   -0.217932    0.802179 
H  2.13541  -3.0391     2.62264    0.45836     0.064134   -0.65389  
H  4.04514  -4.468      3.18693    0.0153974   0.0381625  -0.0805025
H  6.57046  -1.95592    0.7772     0.941259   -0.0785282   0.0749713
H  4.70897  -0.502175   0.404335   0.334817    0.548565   -0.550677 
H  0.642148  1.25303    1.29451    0.161527    0.665231    0.039064 
H -0.778526  3.02416    0.621228  -0.382488    0.521218   -0.361766 
36
Energy=-231.726487289 Properties=species:S:1:pos:R:3:forces:R:3
C  7.01462    0.0885609 -0.752618   0.323209  -1.2288     0.915137 
N  6.07417    0.253605   0.321425  -0.227677   1.40671    0.351396 
C  6.47117    0.196906   1.70364    0.0528291 -1.23166   -0.53101  
C  4.73731    0.176597   0.0603147 -1.70791   -0.190206  -0.153603 
C  4.2597    -0.94966   -0.627832  -1.73245    1.97496    0.364288 
C  2.88725   -1.08719   -0.820589  -0.904559  -1.06977    0.258186 
C  1.92452   -0.17313   -0.360726  -0.367109  -0.597519   2.93627  
C  0.480109  -0.419744   0.219033   0.41865   -0.332679  -4.02098  
C -0.40685    0.519509  -0.185449  -0.398439  -0.781282   0.320419 
C -1.86095    0.380418  -0.34654   -0.311505  -0.57698    1.24576  
C -2.74808    1.19716    0.356994  -0.438152   0.465935   1.0233   
C -4.11524    0.939142   0.395971   0.547028  -0.263911  -0.528966 
C -4.62987   -0.132498  -0.354314   0.0218681  0.924057   0.333193 
N -6.05164   -0.325053  -0.328503   1.0252    -2.20373   -0.183721 
O -6.47276   -1.46396   -0.423346   0.249915  -0.0532268 -0.172554 
O -6.73127    0.627377  -0.18599   -1.42132    2.14339    0.320464 
C -3.7837    -0.927989  -1.09112    0.848927   0.137481   0.0180176
C -2.42146   -0.702661  -1.03368    0.248203   0.68796    0.375434 
C  2.45796    1.00725    0.21926   -0.658812  -0.6937    -0.740079 
C  3.77731    1.1481     0.496049   1.00801   -0.0994021 -0.830804 
H  6.96213   -0.985427  -1.04762    0.281694   0.598457  -0.597738 
H  7.97514    0.203048  -0.240011   0.181061   0.301949  -0.678607 
H  6.86429    0.78654   -1.60126    0.0562012 -0.498117   0.661342 
H  6.8826    -0.830823   1.88858   -0.195652   0.59417    0.280606 
H  7.21856    0.920825   1.9017     0.862697   0.710496   0.35845  
H  5.61523    0.370729   2.34823   -0.0222345 -0.0747439 -0.0695718
H  4.89298   -1.72791   -0.912608   0.796402  -0.77459   -0.522618 
H  2.58584   -2.04794   -1.26995   -0.171197   0.524191   0.258623 
H  0.0508098 -1.43574    0.368085   0.936272   0.700384   0.103276 
H -0.0527281  1.49751   -0.373858   0.237112   0.829443  -0.379232 
H -2.36789    1.96036    1.06016   -0.11965   -0.318424  -0.726555 
H -4.78118    1.53645    0.999963   0.0251089 -0.0263974 -0.0503585
H -4.09002   -1.71148   -1.73277   -0.682577  -0.600756  -0.183406 
H -1.73626   -1.36192   -1.49789    0.335315  -0.540547  -0.583253 
H  1.74258    1.79272    0.383291   0.19458    0.222572   0.611449 
H  4.02355    2.09366    0.94468    0.708961  -0.065724   0.217446 
36
Energy=-232.716538416 Properties=species:S:1:pos:R:3:forces:R:3
C  1.8037   -5.56123  -1.29669   -0.272195  -0.211512    0.417979 
N  0.737418 -4.8228   -0.682318  -0.329234  -0.92603     0.707979 
C -0.617496 -5.30523  -0.728546   0.717779  -1.22747    -0.937911 
C  0.898561 -3.50332  -0.375256  -0.0830152  1.62479     0.349575 
C  1.40684  -2.64899  -1.36616   -0.518158   1.19465     2.29806  
C  1.49038  -1.28473  -1.09878   -0.0627094  0.956408   -0.668944 
C  1.08697  -0.684734  0.105842  -0.535009  -1.80625     0.689027 
C  0.947121  0.693955  0.496567   0.619466   2.33587    -1.4232   
C  1.7625    1.60395  -0.0861555 -0.640944  -0.103949    0.588842 
C  1.78873   3.05741   0.111705  -0.618838   0.61316     0.829553 
C  2.47234   3.59577   1.20344    0.0563248  0.0455437   1.22116  
C  2.37336   4.94145   1.54485   -0.234336  -0.349037   -0.689551 
C  1.62176   5.80085   0.724657   1.11528   -0.366089    0.898856 
N  1.57576   7.18704   1.09235    1.74869   -0.860429    0.513224 
O  2.47841   7.6412    1.77236   -0.0483469 -0.35952     0.0283723
O  0.667313  7.81695   0.683371  -2.11692    1.48532    -0.9193   
C  0.972458  5.30537  -0.381957   0.0217376 -0.793346   -0.155748 
C  1.01384   3.94836  -0.640049   0.670702  -0.518562    0.429669 
C  0.69622  -1.5972    1.12022    0.291008   0.977507   -0.733353 
C  0.526434 -2.9204    0.880536   0.600975  -0.972492   -0.602191 
H  1.68734  -6.62156  -0.972049   0.0643413  0.528451   -0.64797  
H  2.7125   -5.20343  -0.802205   0.138817  -0.018594   -0.610581 
H  1.80398  -5.4352   -2.39855    0.33966   -0.36724     0.429766 
H -0.591953 -6.37531  -1.06618   -0.189509   0.902904    0.293666 
H -1.04987  -5.24639   0.236573  -0.582803  -0.013179    0.945765 
H -1.2021   -4.71428  -1.42665   -0.306946   0.0179096  -0.258598 
H  1.63241  -2.99337  -2.32446    0.432609  -0.523053   -1.03104  
H  1.79464  -0.670513 -1.96248   -0.125296  -0.0289888   0.601225 
H  0.122857  1.12666   1.10658    0.684477  -1.04608    -0.240346 
H  2.54603   1.25448  -0.703683   0.685212  -0.377209   -0.603897 
H  2.95872   2.93212   1.9413    -0.0773981  0.325087   -0.750672 
H  2.8502    5.33116   2.43131   -0.0142949  0.00683923 -0.0732401
H  0.440971  5.88806  -1.08722   -0.448829   0.802496   -0.135722 
H  0.43656   3.51967  -1.41631   -0.405409  -0.0833071  -0.759435 
H  0.5857   -1.1648    2.0982    -0.423845  -0.184014    0.24708  
H  0.217363 -3.47762   1.74653   -0.153041  -0.680568   -0.248096 
36
Energy=-231.88291815 Properties=species:S:1:pos:R:3:forces:R:3
C  3.56341  -4.32651    3.22222   -0.497513  -0.0466341   -0.756841  
N  3.17775  -2.94598    3.29759    1.21298    1.13898      1.05425   
C  2.99674  -2.33248    4.58687   -1.03335   -0.574142    -0.226922  
C  2.68101  -2.27393    2.21922   -0.635297   0.614332    -1.07105   
C  1.61713  -2.85248    1.50959    1.02858    2.09747     -1.24095   
C  1.03898  -2.13683    0.463987  -1.16859    0.000489107 -0.1364    
C  1.43925  -0.850844   0.0641695 -2.23008    1.97394      1.63441   
C  0.422832  0.286849  -0.407766   1.95421   -2.87322     -2.36042   
C  0.949944  1.38046   -1.00666   -0.80252    0.179275     0.194822  
C  0.28347   2.2466    -1.97954   -0.801388  -0.172257     0.255802  
C -1.09241   2.46374   -1.88548   -1.39172   -0.501621    -0.326209  
C -1.79471   3.17471   -2.85424    0.771732  -0.147005     0.138545  
C -1.0882    3.75484   -3.92218   -0.734695   0.052116     0.652283  
N -1.84716   4.52587   -4.86488    1.99064   -1.01466     -1.06812   
O -1.43367   4.59242   -6.00857    0.285454  -0.0201876    0.0560292 
O -2.84526   5.02591   -4.48662   -2.25328    1.11451      0.896011  
C  0.274351  3.59302   -4.0168     0.456054  -0.651744     0.584665  
C  0.928222  2.80301   -3.09044   -0.30326   -0.0996622    0.788889  
C  2.59374  -0.357398   0.725914  -0.880244  -0.118768    -1.0066    
C  3.13944  -0.982692   1.79752    0.392309  -1.15745      0.042089  
H  4.32605  -4.43706    2.41637   -0.121394  -0.0479932    0.765037  
H  2.66022  -4.81027    2.83664    0.261236  -1.00491      0.423793  
H  3.90253  -4.71097    4.20566   -0.273565   0.263887    -0.850605  
H  2.14201  -2.86015    5.08756    0.449455   0.524786     0.0116931 
H  3.8733   -2.43961    5.17171    0.855899  -0.0853338    0.755778  
H  2.76107  -1.27903    4.4727    -0.0765353 -0.0164365   -0.0078395 
H  1.18875  -3.75673    1.80393   -0.358532  -1.16476      0.243716  
H  0.142287 -2.61031    0.0308925  0.36703    0.500396     0.0431831 
H -0.545561 -0.0591107 -0.83355    0.691182   0.0053886    0.810876  
H  1.88453   1.73865   -0.666617   0.984313   0.149151    -0.167446  
H -1.69554   1.91465   -1.1397     0.560579   0.622874    -0.212573  
H -2.86828   3.27594   -2.80668    0.0626215  0.0471852    0.00857875
H  0.891637  4.04615   -4.74689    0.0149404  0.367089    -0.839659  
H  1.95429   2.56758   -3.19701    0.859051   0.112465    -0.196097  
H  3.02309   0.525024   0.287025   0.209425   0.289204     0.488704  
H  4.00268  -0.479708   2.19475    0.154272  -0.356766     0.618581  
36
Energy=-231.857371671 Properties=species:S:1:pos:R:3:forces:R:3
C  4.61825   -3.69855    3.09108   0.198679   1.0107    -0.2635    
N  3.57964   -3.66043    2.1009   -1.21688   -1.62918    0.292461  
C  3.38927   -4.78273    1.22069   0.726331  -0.825278   1.41951   
C  2.97326   -2.49467    1.73402  -0.551873   1.24825   -0.514169  
C  3.78629   -1.41174    1.36476  -2.48151    0.67171    0.274905  
C  3.18237   -0.246021   0.899918  0.59527    0.405482  -0.634275  
C  1.79551   -0.071101   0.759049  0.194283  -0.318501  -3.50975   
C  1.28311    0.796765  -0.480176  0.225615   0.961732   4.47691   
C -0.0151291  0.863463  -0.857839  0.997154   0.485238  -0.298735  
C -0.604364   2.0343    -1.503     0.112142  -0.104142  -0.240573  
C -0.0676015  3.31482   -1.35739   0.231734   0.970156   0.799798  
C -0.677807   4.43737   -1.90943  -0.366025  -0.725527  -0.0264024 
C -1.82882    4.27043   -2.69904   1.18874    0.153665   0.251739  
N -2.39235    5.45609   -3.27852   0.390696  -1.07387   -1.98818   
O -2.27676    5.62452   -4.47923   0.180949  -0.305885   0.216863  
O -2.972      6.18479   -2.55579  -1.02083    1.57306    1.66705   
C -2.35508    3.01486   -2.89469   0.392377  -0.593186   0.344137  
C -1.78002    1.9327    -2.25592   0.659929   0.234006   0.322977  
C  1.00971   -1.14237    1.25819   0.0600824  1.46992   -0.642572  
C  1.55279   -2.32223    1.64562   0.910564  -0.117246   0.827398  
H  4.27625   -3.12588    3.98456   0.175011  -0.708289  -0.31295   
H  5.40445   -3.08703    2.63677   0.923037  -0.471808   0.59608   
H  4.92658   -4.73781    3.32525  -0.225571   0.883206  -0.156991  
H  3.51151   -5.7215     1.82357  -0.117646   0.562717  -0.647407  
H  2.41261   -4.74611    0.812463 -0.888045  -0.0615674 -0.423572  
H  4.12061   -4.76408    0.418737  0.253127  -0.166338  -0.302756  
H  4.82601   -1.49009    1.33889   1.23992   -0.0818396  0.181479  
H  3.88904    0.514209   0.527783 -0.596238  -0.212268   0.057172  
H  1.83588    1.76141   -0.531793  0.0214638 -1.03963   -0.333975  
H -0.601094  -0.0144922 -0.801024 -0.696213  -0.562086   0.132128  
H  0.751659   3.49943   -0.638942 -0.367649  -0.220467  -0.715465  
H -0.291939   5.42953   -1.73114   0.0198897 -0.0649902 -0.00465111
H -3.17592    2.79037   -3.52337  -0.751706   0.321562  -0.41405   
H -2.22392    0.973004  -2.29519  -0.44768   -0.672975  -0.339049  
H -0.0408232 -0.930505   1.3426   -0.33747   -0.402499  -0.200763  
H  0.826756  -3.03736    1.98833   0.368351  -0.593831   0.109184  
36
Energy=-231.89617631 Properties=species:S:1:pos:R:3:forces:R:3
C -2.71255  -3.81331  -2.26815  -1.05024    -0.170041    1.15011   
N -1.89607  -3.62263  -1.10114   1.37391    -0.36543     0.00629436
C -2.15555  -4.29689   0.143592 -1.06275     0.85872    -0.34548   
C -1.04024  -2.56099  -1.05921   0.987343    1.27301     0.334482  
C -1.55256  -1.28457  -1.33916   2.54986    -0.0476789   0.0932416 
C -0.713245 -0.180634 -1.21039  -0.458126    0.834125    0.351931  
C  0.629809 -0.246505 -0.803329 -0.666494    0.992606    3.3035    
C  1.23517   0.900758  0.132712  0.50199    -0.687844   -4.5314    
C  2.51559   0.839662  0.567773 -1.32181     0.715479   -0.374587  
C  3.30805   2.04208   0.818829  0.404915    0.204074    0.688616  
C  3.57699   3.01975  -0.140791  0.329575    0.0485733  -1.11065   
C  4.40867   4.10391   0.123992 -0.111181   -0.644082    0.529074  
C  4.93601   4.26046   1.41766  -0.559874    0.355134   -0.903255  
N  5.74658   5.42191   1.64842  -0.929257   -0.645047    2.18482   
O  5.7047    5.94092   2.74947  -0.197234   -0.212077    0.0276045 
O  6.43794   5.7856    0.765759  1.37011     0.863383   -2.06165   
C  4.65267   3.33496   2.39483  -0.543214   -0.650228   -0.0927438 
C  3.9008    2.22063   2.07428  -0.0946021   0.217472   -0.688926  
C  1.13849  -1.56261  -0.650491  0.213982    1.51403    -0.0978683 
C  0.341519 -2.65825  -0.689642 -0.755074   -0.269602   -0.922298  
H -3.7021   -3.36469  -2.01764   0.12455    -0.00951872 -0.823717  
H -2.87758  -4.89551  -2.27775  -0.00494692  0.026617   -0.706634  
H -2.26999  -3.41095  -3.20207  -0.28429    -0.32623     0.873919  
H -3.20496  -4.04062   0.448166  0.595124   -0.292866    0.135122  
H -2.06651  -5.34499   0.01939  -0.0218315  -1.20158    -0.00506128
H -1.45983  -3.95959   0.905522 -0.0445945   0.0855119  -0.0680131 
H -2.5633   -1.13252  -1.54678  -1.17899     0.040743   -0.466799  
H -1.21793   0.7911   -1.34014   0.5118     -0.32388     0.180076  
H  0.887014  1.91753  -0.156658 -0.168153   -0.847545    0.489554  
H  2.91375  -0.104335  0.828023  0.600679   -0.587036    0.217033  
H  3.29234   2.86021  -1.19671  -0.217601    0.139781    0.790648  
H  4.66488   4.81491  -0.646656 -0.0306268  -0.0315992   0.0482889 
H  4.95205   3.40777   3.407     0.615537    0.404671    0.586764  
H  3.75781   1.43651   2.77021  -0.109242   -0.380919    0.768092  
H  2.20628  -1.62415  -0.542506  0.147107   -0.378367    0.393959  
H  0.873238 -3.58157  -0.545694 -0.516355   -0.502372    0.0459595 
36
Energy=-233.615368952 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85813    0.258517    1.00564     0.0203179 -0.630858   0.0504019 
N  5.98622   -0.918336    0.830046    0.530659   0.963926  -0.223962  
C  6.48606   -2.23887     1.07604    -0.341033  -0.514937   0.00757475
C  4.66108   -0.75877     0.605849   -1.53757    0.363479  -0.555538  
C  3.9078     0.316357    1.16053     0.474296  -0.419797  -0.227696  
C  2.59281    0.462975    0.82922    -1.72824   -0.0182951 -0.0520813 
C  1.8513    -0.441387    0.00654688  0.92877    0.599472   0.581776  
C  0.448411  -0.268267   -0.316346    0.723087  -1.14812   -0.0104443 
C -0.284755   0.851963   -0.320618   -0.0177791  0.0274596 -0.501106  
C -1.68932    0.915396   -0.647042   -0.618098   0.704208   0.951625  
C -2.55267   -0.194552   -0.747467   -0.358961   1.31946   -0.487643  
C -3.90372   -0.00738884 -0.984834    0.427051  -1.40866    0.0489721 
C -4.45375    1.24891    -0.986403   -1.58336   -0.612032  -0.154946  
N -5.90186    1.38641    -1.12818     0.0606453 -0.553237  -0.140992  
O -6.54878    0.395981   -1.45064     0.579513   0.463652   0.166384  
O -6.40183    2.46921    -0.902567    0.204252   0.110249  -0.00968499
C -3.67164    2.34094    -0.77144     1.39036    0.540995  -0.142066  
C -2.29706    2.19704    -0.619238   -0.266549   0.0584048 -0.140372  
C  2.58733   -1.54348    -0.452358    0.110133   0.492446  -0.0302636 
C  3.94649   -1.65751    -0.234233   -0.141549   0.46865    0.640898  
H  7.72672    0.173944    0.322194   -0.194734  -0.243916   0.550475  
H  7.18318    0.370023    2.06084     0.038069  -0.157734  -0.520838  
H  6.37637    1.19407     0.706281   -0.316945  -0.417669   0.0967224 
H  5.68515   -3.00238     0.981599    0.262074   0.671661   0.180961  
H  7.2585    -2.57119     0.391097    0.414401   0.263366  -0.161165  
H  6.84595   -2.26856     2.09806     0.358205  -0.215281   0.286803  
H  4.35526    1.00589     1.87767    -0.0433832 -0.255572  -0.336223  
H  1.96637    1.22456     1.31333     0.574999  -0.0706524 -0.211849  
H  0.0159371 -1.2289     -0.611931   -0.185958   0.369966   0.0779959 
H  0.206809   1.80612    -0.185657   -0.0467383 -0.013246   0.227484  
H -2.16899   -1.16757    -0.681394    0.401463  -1.0092    -0.00521963
H -4.54806   -0.868957   -1.1486      0.110788   0.171923   0.131086  
H -4.1664     3.27314    -0.828147   -0.0928873  0.975778   0.239818  
H -1.68745    3.09334    -0.455821   -0.241389  -0.478378  -0.149327  
H  2.10246   -2.27555    -1.06829    -0.126056  -0.212012  -0.204349  
H  4.45384   -2.46666    -0.721642    0.232146  -0.185496   0.0267882 
36
Energy=-232.32733694 Properties=species:S:1:pos:R:3:forces:R:3
C -1.24381   -4.0163     -3.54091  -0.74964    0.695307   0.0310769
N -0.964913  -2.56917    -3.61319   0.180285  -0.72253    0.0551336
C -1.42725   -1.7384     -4.6865   -0.910341  -0.922571  -0.778098 
C -0.378087  -1.94564    -2.56506   1.09234    0.639157   1.61522  
C -0.621137  -2.31685    -1.21076   0.0280965  0.0438192 -0.907602 
C  0.0646696 -1.6994     -0.206324  0.808995   1.37573    1.47192  
C  0.983424  -0.618906   -0.387726 -1.43767   -0.712844  -1.41118  
C  1.74466    0.00744604  0.6776    0.636824   0.509254   1.52809  
C  1.58038    1.24013     1.17356  -1.08992    1.57384   -0.104277 
C  2.18012    2.23253     2.15621   2.52331   -3.2873     0.376499 
C  1.85938    2.11547     3.524     0.90221    1.05173   -0.784137 
C  2.71581    2.62219     4.48653  -1.10689   -0.269291   0.663584 
C  3.94861    3.11707     4.1458    0.230528   0.0764424  1.5048   
N  4.85661    3.5356      5.21184   0.131946  -0.386017   0.473012 
O  4.81785    2.93261     6.27877  -0.322998   0.341731  -0.863243 
O  5.62445    4.44794     4.98517  -0.169007  -0.105873  -0.268538 
C  4.3454     3.13513     2.84477  -0.596942   0.537046  -1.22538  
C  3.476      2.71774     1.84314  -0.12779    0.171583  -0.0423911
C  1.13714   -0.206435   -1.71934   0.0419322 -0.479254   0.485055 
C  0.550518  -0.887118   -2.76835  -0.681582  -0.444971   0.448815 
H -2.23484   -4.15177    -3.0632    0.407224  -0.219319   0.151938 
H -0.453943  -4.57741    -2.9998   -0.496805   0.677286  -0.201101 
H -1.3607    -4.47563    -4.52697   0.305436   0.412341  -0.0966266
H -2.52689   -1.83166    -4.81073   0.238785  -0.15283    0.0537469
H -1.2561    -0.672252   -4.5851    0.382206  -0.190422   0.382286 
H -0.963895  -2.11327    -5.59186   0.0437647  0.221789  -0.604318 
H -1.37593   -3.06292    -0.95849   0.35134    0.178083  -0.207534 
H -0.169819  -1.89911     0.848153  0.0815158 -0.326747  -0.484469 
H  2.47031   -0.685928    1.11336   0.118759   0.385627   0.0207036
H  0.747224   1.84032     0.833162 -0.618248  -0.332291  -0.969224 
H  0.95272    1.67875     3.81658  -0.987119  -0.477352   0.263091 
H  2.42109    2.60706     5.53401   0.0945472 -0.114973  -0.190353 
H  5.29217    3.5686      2.66387   0.845428   0.107933  -0.55746  
H  3.81632    2.7501      0.801603 -0.236709  -0.10587    0.496639 
H  1.80161    0.605747   -1.94121   0.204431   0.234104  -0.0414928
H  0.816692  -0.579846   -3.76054  -0.118252   0.0176562 -0.28418  
36
Energy=-232.193843712 Properties=species:S:1:pos:R:3:forces:R:3
C  1.56056   -3.34199   -4.83337  -0.75292     0.554443   -0.019803  
N  1.74541   -1.91149   -4.52224   0.0919279  -1.13271    -0.978002  
C  1.90776   -0.923711  -5.54898   1.17731    -0.676648   -0.936105  
C  1.58806   -1.46778   -3.25334  -0.0766502   0.404834    1.99761   
C  0.630993  -2.02181   -2.35442   0.580353    0.222774   -0.710815  
C  0.579905  -1.58138   -1.0645   -0.288288    1.17403     1.81851   
C  1.37581   -0.520099  -0.530922 -0.507226   -0.640107   -2.16574   
C  1.34928   -0.0744015  0.849972 -0.249584    0.381841    1.80015   
C  0.652381   0.951089   1.35511  -1.32705     1.84374    -0.258698  
C  0.483351   1.81733    2.61246   2.51133    -3.60924     0.990444  
C -0.568838   1.57251    3.51823   1.12381     1.0216     -0.093073  
C -0.432252   1.91206    4.85343  -1.33681    -0.216306   -0.254745  
C  0.765699   2.3578     5.35046  -0.671909   -0.0515257   1.41507   
N  0.888191   2.59532    6.78734  -0.388102   -0.329169    0.251746  
O -0.0235643  2.22202    7.51726   0.470415    0.244673   -0.719547  
O  1.89634    3.13367    7.19617  -0.00923548 -0.00209218 -0.257094  
C  1.84215    2.49202    4.52968   0.300334    0.679677   -1.34895   
C  1.71681    2.24622    3.16688   0.00215398  0.297848    0.157348  
C  2.24467    0.0746954 -1.45734  -0.175107   -0.587219    0.414863  
C  2.40578   -0.425417  -2.73476  -0.838672   -0.537715   -0.00929098
H  0.554672  -3.6464    -4.48091   0.576773   -0.182721    0.0471636 
H  2.3535    -3.98383   -4.39655  -0.466743    0.535716   -0.0108752 
H  1.53304   -3.53506   -5.9099    0.259557    0.389754    0.104597  
H  2.52891   -1.33592   -6.37214  -0.0834079   0.127524    0.378489  
H  1.00042   -0.586203  -6.03794  -0.560956    0.0560377   0.237173  
H  2.44536   -0.0839138 -5.12397  -0.151743    0.184964   -0.240969  
H -0.089894  -2.7686    -2.68997   0.375361    0.218337    0.128598  
H -0.207052  -1.92279   -0.378261  0.367857   -0.251108   -0.388483  
H  1.94164   -0.729141   1.49624   0.0522956   0.406069    0.118464  
H -0.0505148  1.47565    0.721835 -0.0444017  -0.266512   -1.19026   
H -1.4735     1.16793    3.17728  -0.960582   -0.45624    -0.412551  
H -1.27873    1.80175    5.52841   0.198773   -0.0898631  -0.117073  
H  2.71491    2.87844    4.98351   1.01312     0.0911264   0.0758985 
H  2.59688    2.36991    2.52514  -0.489651   -0.136821    0.255859  
H  2.87077    0.885747  -1.14018   0.178119    0.235828    0.109417  
H  3.17697    0.0121991 -3.33764   0.0995521   0.0951829  -0.18933   
36
Energy=-232.351556465 Properties=species:S:1:pos:R:3:forces:R:3
C  4.45028  -0.547994  4.71199  -0.120242  -0.182723   -0.373978 
N  4.26295  -1.47174   3.57705   0.533394   0.392277    0.958188 
C  4.89474  -2.75823   3.57958  -0.304627  -0.576852   -0.165598 
C  3.37658  -1.19224   2.59321  -1.09021    0.798629   -1.36363  
C  2.15394  -0.499053  2.82908   0.815073  -0.431144    0.086394 
C  1.34374  -0.179595  1.77932  -1.28701    0.0235846  -1.58685  
C  1.57853  -0.558322  0.420673  1.31109    0.281259    1.84635  
C  0.68108  -0.195138 -0.659061 -1.18119   -0.0283721  -1.32684  
C  0.443266  1.00072  -1.21208   0.576369   1.86518     0.113012 
C -0.458401  1.71169  -2.21113  -1.25553   -4.03161    -0.194489 
C -0.128779  1.6715   -3.58124  -1.17845    0.715429    0.740916 
C -1.11436   1.83201  -4.54018   1.16915    0.283125   -0.642567 
C -2.43889   1.89083  -4.18952  -0.314125  -0.0960224  -1.50843  
N -3.43966   1.93721  -5.25374  -0.683661  -0.0807114   0.282491 
O -4.52946   1.41706  -5.04109   0.818467   0.283801    0.149818 
O -3.16106   2.51114  -6.28636   0.302631  -0.146689    0.225545 
C -2.80719   1.81034  -2.8825    0.371973   0.55683     1.2091   
C -1.83926   1.73936  -1.88679   0.0556883  0.222513    0.0198356
C  2.73908  -1.32082   0.224015 -0.363501   0.625692    0.125638 
C  3.63988  -1.55831   1.24384  -0.539378   0.0717916   0.777819 
H  4.71737   0.456748  4.32747   0.242131  -0.547208    0.11735  
H  5.20839  -0.92016   5.43192  -0.38663    0.194029   -0.739022 
H  3.52131  -0.380923  5.26523  -0.052566  -0.304506    0.0838371
H  4.35954  -3.4794    2.92627  -0.0183313  0.518862    0.372492 
H  5.91661  -2.77131   3.21646   0.453995   0.277335    0.103357 
H  4.84676  -3.13891   4.59333   0.234417  -0.275584    0.226483 
H  1.83414  -0.250731  3.84201   0.237586  -0.0278064  -0.374314 
H  0.35448   0.269776  1.94128   0.561485   0.102568    0.200368 
H  0.202543 -1.10132  -1.04254  -0.346169   0.343041   -0.187564 
H  1.0516    1.84729  -0.923099  0.698575  -0.058864    0.987802 
H  0.869575  1.55859  -3.87938   1.08672   -0.15394    -0.266942 
H -0.840929  1.8879   -5.59204  -0.057881  -0.119468    0.189309 
H -3.84316   1.9035   -2.69519  -0.822797  -0.198699    0.573589 
H -2.16149   1.68409  -0.840473  0.251924  -0.00229685 -0.498881 
H  2.98356  -1.65423  -0.765659  0.0781753 -0.075211   -0.302828 
H  4.5586   -2.04491   0.981424  0.203445  -0.218239    0.142244 
36
Energy=-232.084959983 Properties=species:S:1:pos:R:3:forces:R:3
C  3.45199    4.41358  -3.10836    -0.506357   0.162872    0.102358 
N  2.08132    4.09247  -2.66766     1.04301    0.166348   -0.456476 
C  0.982148   4.94861  -3.00412    -0.396402  -0.131523   -0.452891 
C  1.809      2.90367  -2.08087    -0.0781749 -1.5468      1.09174  
C  2.49056    1.69959  -2.42242    -0.320014   0.723754    0.129387 
C  2.22252    0.552067 -1.73552    -1.00997   -1.84171     0.534428 
C  1.22699    0.422356 -0.717392   -0.0518081  1.6107     -0.462888 
C  1.01027   -0.817312  0.00528835 -0.172451  -0.907196   -0.598811 
C  0.776044  -1.0137    1.30876     1.76344    0.34938     3.05679  
C  1.01886   -2.23184   2.26193    -3.10194    0.00479305 -3.49333  
C  0.855317  -2.46192   3.64315     0.363484  -0.114455   -1.51026  
C  0.534696  -3.72677   4.10585     0.246752   0.701107    0.912227 
C  0.231975  -4.74223   3.23521    -0.488645  -0.800567    1.2484   
N -0.222363  -6.02104   3.77781     0.387739  -0.575496   -0.307327 
O  0.133485  -7.04372   3.20254    -0.205691   0.826053    0.0637131
O -0.906466  -6.01958   4.78047     0.164833   0.342648   -0.112108 
C  0.260014  -4.52637   1.89243     0.908912   0.448928   -1.08071  
C  0.664897  -3.29432   1.39096     0.191374  -1.41784     0.486238 
C  0.50286    1.59601  -0.462216    0.76912   -0.090943    0.205324 
C  0.829922   2.80057  -1.05379     0.368601  -0.262983   -0.764938 
H  3.87837    5.19172  -2.44399    -0.334509   0.00966252 -0.468725 
H  3.47482    4.73235  -4.17109    -0.0679144  0.00039443  0.606458 
H  4.13874    3.56876  -3.0006     -0.464831  -0.024035   -0.021681 
H  0.0720975  4.36653  -3.26166     0.553791  -0.0045167   0.0434717
H  0.658989   5.62154  -2.21736     0.281385   0.353916    0.291948 
H  1.27246    5.5072   -3.88651    -0.090831   0.343666   -0.102486 
H  3.19886    1.66958  -3.2515     -0.204175   0.0786634   0.36306  
H  2.6629    -0.40762  -2.03861     0.226177   0.548724    0.0679562
H  0.98239   -1.64807  -0.706254    0.691849  -0.0761539   0.321925 
H  0.64657   -0.157783  1.95753     0.128656   0.611577   -0.196793 
H  1.01375   -1.68513   4.3286      0.223213   0.881308    0.758669 
H  0.49661   -3.91689   5.17668    -0.0758284  0.1225     -0.213676 
H  0.0527315 -5.37072   1.2915     -0.365245  -0.463884   -0.847429 
H  0.687305  -3.14814   0.30478    -0.019308  -0.287157    0.787479 
H -0.270015   1.58169   0.281323   -0.222262  -0.0180394   0.193341 
H  0.305267   3.6713   -0.712801   -0.135986   0.276307   -0.174392 
36
Energy=-233.29808583 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00919  -0.572593   0.118751    0.0559684  0.329702  -0.869291 
N  6.10875   0.556637  -0.183048    1.06708   -1.08952    0.93412  
C  6.62557   1.84096   -0.554531   -0.279115   0.727157   0.593816 
C  4.77611   0.341048  -0.279513   -1.70023   -0.233902   0.201101 
C  4.22452  -0.866716  -0.797248    0.437531   0.542625   0.236998 
C  2.87295  -1.05024   -0.791948   -1.87537    0.0711858 -0.585463 
C  1.91705  -0.0739777 -0.370433    1.0318     0.126648   0.330927 
C  0.489579 -0.335181  -0.340334    0.502209  -0.486078  -1.18854  
C -0.470975  0.30523    0.33766    -0.190535   1.11336   -0.275428 
C -1.90412   0.107064   0.283196   -0.32948   -1.35128    0.86308  
C -2.49049  -0.793491  -0.629279   -0.899342   0.91879    0.86094  
C -3.84497  -1.07177   -0.560995    0.491089  -0.570428  -1.13698  
C -4.61333  -0.59551    0.470319   -1.12584   -0.903093  -0.467458 
N -6.00887  -1.02201    0.552867   -0.319663   0.0973204  0.644938 
O -6.41     -1.48004    1.61717     0.593542   0.408686  -0.576145 
O -6.7155   -0.877609  -0.423421    0.390023  -0.0895815 -0.108157 
C -4.05667   0.17908    1.44016     0.961128   0.802167   0.225795 
C -2.72005   0.552599   1.35487     0.0486429  0.174416  -0.164144 
C  2.4767    1.14236    0.0470077   0.206911  -0.52146    0.429892 
C  3.84169   1.3168     0.166449    0.0685379 -0.558128  -0.642056 
H  7.57886  -0.813049  -0.801218   -0.301367  -0.324145   0.237915 
H  6.46273  -1.4602     0.499633    0.204962   0.749075  -0.419086 
H  7.78264  -0.320132   0.850184   -0.333337   0.342194   0.156642 
H  6.11327   2.65075    0.00682665  0.164765  -0.362277  -0.254349 
H  7.6787    1.98891   -0.341693    0.150472  -0.455196  -0.0491846
H  6.42517   1.99746   -1.60822     0.165989   0.218241  -0.377059 
H  4.86352  -1.63538   -1.23405    -0.136914   0.289581   0.283059 
H  2.4169   -1.92847   -1.26893     0.481013   0.070172   0.365663 
H  0.246224 -1.12886   -1.05313    -0.246606  -0.0782218  0.512223 
H -0.216978  1.19005    0.905842    0.277706  -0.158835   0.369067 
H -1.91101  -1.22652   -1.38759     0.570429  -0.365866  -0.826415 
H -4.30695  -1.69828   -1.32148     0.119706   0.053468   0.17152  
H -4.72537   0.53704    2.17617    -0.155022   0.342615   0.953705 
H -2.29721   1.18449    2.14454    -0.153946  -0.254448  -0.455829 
H  1.82738   1.93246    0.370291   -0.131482   0.221441   0.0812608
H  4.18086   2.23352    0.607213    0.188755   0.203625  -0.0570764
36
Energy=-232.106735801 Properties=species:S:1:pos:R:3:forces:R:3
C  3.08945   -5.35041   1.06923    0.0371395  0.477484  -0.490169 
N  3.76423   -4.15822   0.5213    -0.36801   -0.672845   0.261743 
C  5.14495   -4.17976   0.135125   0.395917  -1.43862    0.13852  
C  3.06127   -3.04225   0.21769   -1.28292    1.61133   -0.141901 
C  1.72715   -3.08178  -0.281861   0.842656  -0.177575   0.33144  
C  1.04827   -1.91745  -0.491528  -0.696228   1.93453   -0.946786 
C  1.59885   -0.608556 -0.323805   1.43528   -1.55125    0.676895 
C  0.816984   0.594683 -0.538635  -0.261074   0.366189  -0.836637 
C  0.535483   1.59546   0.304965  -1.99312   -1.89439    0.642758 
C -0.62908    2.54526   0.0793434  2.58857    1.94927   -0.266142 
C -1.88504    2.88711   0.620775   1.51179   -0.377601  -1.01998  
C -2.48846    4.0854    0.279138  -0.714995  -0.372274   0.524306 
C -1.82543    5.02178  -0.472118  -0.870349   0.618869   0.379396 
N -2.45608    6.31992  -0.702846  -0.759066   0.497581  -0.696591 
O -3.17078    6.44107  -1.69177    0.670565  -0.402057   0.715928 
O -2.2635     7.21136   0.0981341  0.2101    -0.529248  -0.0854191
C -0.561539   4.77883  -0.912571   0.609244  -0.650029  -0.53271  
C  0.0409169  3.55046  -0.664594  -0.743428   0.781051  -0.421974 
C  2.94246   -0.592277  0.077936  -0.744651  -0.201048   0.392622 
C  3.61983   -1.74844   0.413117  -0.466777  -0.684159  -0.448683 
H  2.0967    -5.05461   1.46374    0.780347   0.0472696  0.106716 
H  3.69603   -5.86346   1.84407   -0.256683   0.577616  -0.385684 
H  2.8569    -6.08327   0.290896   0.266002  -0.129082  -0.177632 
H  5.35201   -5.0421   -0.533341  -0.155142   0.0889499  0.25339  
H  5.51089   -3.31861  -0.413289  -0.464659   0.252744   0.223488 
H  5.72007   -4.32503   1.04234    0.64061    0.0279142  0.149618 
H  1.24929   -4.02881  -0.536294   0.207367   0.291863   0.23346  
H  0.0559651 -1.91525  -0.962819   0.245795  -0.310582   0.439777 
H  0.506909   0.634152 -1.58722   -0.782741   0.0910911  0.367718 
H  0.994162   1.60602   1.28464   -0.242655  -0.0554506  0.159779 
H -2.385      2.21822   1.254     -0.5614    -0.792257   0.643057 
H -3.49516    4.303     0.630563   0.241838  -0.113992   0.0424471
H -0.137489   5.53453  -1.51762    0.844181   0.493424  -0.389737 
H  1.05683    3.37599  -1.03761   -0.590692   0.122522   0.135125 
H  3.4346     0.350464  0.217345   0.133012   0.281328   0.0362982
H  4.60324   -1.63698   0.825647   0.294177  -0.158559  -0.0144306
36
Energy=-232.340601187 Properties=species:S:1:pos:R:3:forces:R:3
C -3.14808   2.02641   3.19979   -0.369528   0.608396  -0.518908 
N -2.92773   2.10867   1.74346   -0.205358   0.230093   1.31574  
C -3.81831   2.80654   0.862407  -1.34778    0.201795   0.916965 
C -1.75681   1.68243   1.21528    1.80583   -0.969942  -0.640835 
C -0.513565  1.79277   1.90315   -0.918282   0.0284032 -0.295524 
C  0.616646  1.27029   1.34628    1.77912   -0.35158   -1.28978  
C  0.686663  0.667588  0.0515449 -2.31177    0.391517   0.901979 
C  1.91833   0.118018 -0.48253    0.709315   0.209718  -0.49676  
C  2.34505  -1.15014  -0.529032   0.633483   1.55455    2.32769  
C  3.79757  -1.46799  -0.760165  -1.04659   -1.75208   -2.27886  
C  4.9699   -1.78121  -0.0425504 -1.14732    0.585686  -1.14876  
C  6.08542  -2.26299  -0.706043   0.263085   0.168582   1.10938  
C  6.03321  -2.57852  -2.03966    1.3661    -0.53552    0.173731 
N  7.20254  -3.19025  -2.66775    0.508234   0.0195593  0.335705 
O  8.26073  -3.18678  -2.04834   -0.869797   0.137874  -0.25562  
O  7.0703   -3.69061  -3.76569   -0.205526   0.181095   0.123412 
C  4.88107  -2.40454  -2.74162   -1.00193    0.733713  -0.28951  
C  3.76831  -1.83876  -2.12926    1.04843   -0.232478  -0.489639 
C -0.529038  0.653739 -0.647617   0.424128  -0.357263   0.658623 
C -1.71231   1.06496  -0.0656825  0.2169     0.656404   0.723417 
H -4.20461   2.28355   3.41501    0.655633   0.216532  -0.154698 
H -2.45      2.68545   3.75645   -0.536885  -0.159103  -0.192283 
H -3.0363    1.01338   3.59759    0.307414  -0.0396822 -0.42899  
H -4.51113   3.44733   1.44784    0.278636  -0.397509  -0.125459 
H -3.36571   3.4826    0.145224   0.551194  -0.211783  -0.0686902
H -4.41645   2.05867   0.354639  -0.415084   0.0406084 -0.496544 
H -0.441548  2.32255   2.854     -0.112534  -0.310201  -0.313536 
H  1.60111   1.42308   1.80919   -0.530693  -0.179772   0.199601 
H  2.49508   0.926484 -0.941855   0.562962  -0.321828   0.395348 
H  1.67992  -1.94364  -0.215645   0.251437  -0.0966163  0.18858  
H  5.01484  -1.61414   0.991091   0.0322779  0.272083   1.13414  
H  7.01361  -2.41904  -0.159783  -0.241729  -0.0402836 -0.0722592
H  4.93683  -2.63437  -3.7717    -0.388384  -0.310877  -0.89856  
H  2.85444  -1.70101  -2.71879    0.518544  -0.0188815  0.293503 
H -0.560996  0.227698 -1.63141    0.0020034 -0.13973   -0.283719 
H -2.61312   0.908224 -0.625755  -0.265541   0.188522  -0.0588784
36
Energy=-233.215350529 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92445   1.12666    -1.00573   -0.113535    0.751336  -0.187774  
N  5.71662   1.92298    -0.717333   1.19757    -0.476024  -0.261911  
C  5.72344   3.35431    -0.801699   0.859227    0.357217   1.10288   
C  4.52061   1.3064     -0.572006  -1.56554    -1.06544    0.366498  
C  4.1657    0.129448   -1.29299    0.404424    0.657973   0.347592  
C  2.97531  -0.48632    -1.03945   -1.90191    -0.597488   0.168424  
C  1.9781    0.00166901 -0.138378   1.43169     0.836238  -0.63464   
C  0.735126 -0.685       0.162624   0.55215    -0.482134  -0.255937  
C -0.509371 -0.212295    0.0203476  1.00702    -0.717849   0.957241  
C -1.65258  -0.995608    0.460235  -1.74062     1.13793   -0.670423  
C -1.87848  -1.77235     1.61483   -0.312955    0.159794  -1.43915   
C -3.10522  -2.3818      1.8158     0.824115   -0.33499    0.91566   
C -4.16361  -2.13274     0.979978  -0.969738   -0.847034   0.951568  
N -5.46845  -2.70853     1.29918    0.184541   -0.497024   0.311033  
O -5.4992   -3.73019     1.97646    0.304894    0.672556  -0.396539  
O -6.46309  -2.14153     0.896026   0.241477    0.105993  -0.177802  
C -4.01893  -1.29088    -0.0786897  0.851603    0.544755  -0.956664  
C -2.77778  -0.732132   -0.362722  -0.615197   -0.291978   0.161852  
C  2.30747   1.2112      0.490505   0.160396   -0.505216  -0.142077  
C  3.55071   1.79563     0.346717   0.206751   -0.401198  -0.774579  
H  7.81983   1.73125    -0.75784   -0.531352   -0.0959018 -0.447357  
H  6.94576   0.786701   -2.0619     0.196612    0.316316   0.421157  
H  7.01922   0.241155   -0.370222  -0.534812    0.106751  -0.00312772
H  6.38229   3.77614    -0.0134645 -0.207159   -0.074625  -0.0938783 
H  6.10714   3.77129    -1.72645   -0.0716243  -0.267133  -0.505147  
H  4.71793   3.71189    -0.611966   0.00202066  0.114653  -0.217903  
H  4.81452  -0.269212   -2.07405   -0.133025    0.158776   0.398373  
H  2.63603  -1.33819    -1.64443    0.507829    0.172084   0.258995  
H  0.915991 -1.71928     0.470483  -0.348131    0.215537   0.0690622 
H -0.658152  0.754506   -0.441624  -0.179063   -0.115232   0.161734  
H -1.10618  -1.92352     2.30697    0.902195   -0.19312    0.68644   
H -3.24412  -3.05039     2.66313    0.0144041   0.218388  -0.113965  
H -4.87087  -1.18443    -0.695022  -0.582582    0.512758  -0.656975  
H -2.68512  -0.0636984  -1.2266     0.0113639  -0.415347   0.418016  
H  1.60888   1.65109     1.17524   -0.206818    0.0911079  0.211886  
H  3.76188   2.65222     0.956115   0.153768    0.247578   0.0274429 
36
Energy=-232.501205336 Properties=species:S:1:pos:R:3:forces:R:3
C  2.78395   4.84656   2.67487  -0.139138  -0.177699    0.626876 
N  2.50574   3.51815   3.25285   0.711651   1.74685    -0.387098 
C  2.48112   3.3258    4.67315   0.77922   -0.64156     0.315078 
C  2.07469   2.51182   2.4571   -0.343661  -1.42489    -1.22623  
C  1.24567   2.72858   1.31835   0.500703   0.139896    0.766253 
C  0.913418  1.67868   0.513484 -0.711497  -1.65128    -0.857043 
C  1.26933   0.315774  0.759013  0.600906   1.97384     0.423671 
C  0.884527 -0.769604 -0.122263 -0.593307  -1.35318    -0.471458 
C  1.12434  -0.937013 -1.42876   0.99261    0.84507    -1.32774  
C  0.812628 -1.85923  -2.5862   -2.24585   -1.67559     2.87385  
C  1.45998  -3.11051  -2.63809  -1.03862    0.600497   -1.05378  
C  0.901859 -4.15472  -3.35561   1.31337   -0.368897    0.166879 
C -0.348165 -4.04372  -3.90872   0.0907209 -1.46462    -0.39594  
N -0.941157 -5.21134  -4.55761   0.426748  -0.432331   -0.0873836
O -0.190605 -6.09731  -4.95153  -0.298191   0.776567    0.369836 
O -2.14946  -5.26118  -4.66168   0.116598   0.29622     0.0445383
C -1.05761  -2.89067  -3.77599   0.248267   1.40966    -0.118109 
C -0.491921 -1.7914   -3.13964   0.165287   0.156841   -0.112525 
C  2.0055    0.112058  1.93524  -0.0516209  0.219269   -0.642624 
C  2.45881   1.16477   2.70608  -0.655163   0.635965   -0.227321 
H  3.48442   5.38864   3.34134  -0.652138  -0.218546   -0.114713 
H  1.85017   5.42419   2.51386   0.465545  -0.0781663   0.244299 
H  3.31312   4.79808   1.71853  -0.250489  -0.455524    0.0303415
H  3.25334   2.58947   4.98112  -0.239738   0.163771   -0.0909248
H  2.70179   4.21055   5.26033  -0.197138   0.319853   -0.312191 
H  1.51471   2.91883   4.9476   -0.25831   -0.00383193  0.310037 
H  0.839136  3.71658   1.09804   0.301083  -0.307499    0.102476 
H  0.201793  1.80043  -0.314501  0.48559    0.289591    0.204468 
H  0.358129 -1.53273   0.458921 -0.116541  -0.132458   -0.465795 
H  1.78641  -0.248982 -1.93722   0.243177   1.06002     0.469818 
H  2.38588  -3.24417  -2.16567   0.979654  -0.0914426   0.540295 
H  1.4491   -5.08908  -3.46419  -0.160511   0.131473    0.11101  
H -1.99439  -2.87405  -4.26503  -0.955451   0.34712    -0.0820365
H -1.08081  -0.87086  -3.05312   0.355263  -0.421194    0.0276019
H  2.30454  -0.88378   2.19843   0.108017  -0.29938     0.0635092
H  3.1159    0.927825  3.51959   0.0229601  0.0855919   0.282074 
36
Energy=-233.895726711 Properties=species:S:1:pos:R:3:forces:R:3
C  0.735938   1.10905   -5.61994  -0.337672    0.4597      0.394866  
N  1.20952    1.94026   -4.52561  -0.061405   -0.350031   -0.64446   
C  1.77407    3.22173   -4.84913   0.397046    0.193239    0.0436615 
C  1.32333    1.41392   -3.26998  -0.214447   -0.741637    1.03827   
C  0.30882    0.591972  -2.69024   0.225064    0.866174   -0.711788  
C  0.409752   0.1777    -1.39162  -0.142484   -0.168792   -0.0457818 
C  1.52312    0.445855  -0.595038 -0.182353   -0.127329    0.547483  
C  1.65269   -0.0329227  0.763427 -0.227214   -0.0760877  -0.296189  
C  0.6936    -0.632006   1.50179   0.29533     0.276799   -0.243946  
C  0.842312  -1.13725    2.83759   0.37692    -0.116977    0.00687677
C  2.09836   -1.2083     3.50004  -0.758056    0.0134836  -0.328486  
C  2.19014   -1.76562    4.74507  -0.640483   -0.107397    0.241683  
C  1.04259   -2.29721    5.36235   0.430791    0.218123    0.103834  
N  1.11662   -2.89703    6.66409   0.285486   -0.264072   -0.149529  
O  2.19687   -2.92638    7.23375  -0.249089    0.170192   -0.213397  
O  0.0980539 -3.39105    7.1136    0.0302387   0.11931     0.0489148 
C -0.182679  -2.24676    4.71703  -0.331038    0.0566438  -0.0639261 
C -0.293161  -1.64669    3.4808   -0.0632932  -0.410129    0.0249737 
C  2.54655    1.19631   -1.16699   0.309234   -0.11288     0.322508  
C  2.44943    1.64507   -2.45025  -0.0561366   0.153234   -0.889753  
H  1.53185    0.970526  -6.34469   0.1662      0.0269658  -0.234116  
H -0.140722   1.54705   -6.13021   0.290775   -0.0704869   0.204352  
H  0.471121   0.141883  -5.21058  -0.109277   -0.136738   -0.0969281 
H  2.243      3.58522   -3.93651   0.124744    0.227589   -0.147764  
H  2.53926    3.22921   -5.6734   -0.719916   -0.251874    0.592921  
H  0.966151   3.92875   -5.08407   0.131111   -0.132874   -0.281534  
H -0.606011   0.38567   -3.24298   0.306077    0.00190685  0.0564282 
H -0.403377  -0.38639   -0.977204 -0.171014   -0.181196    0.0527232 
H  2.63645    0.100302   1.16852   0.263519    0.107392    0.225056  
H -0.284556  -0.739981   1.06426  -0.183728   -0.0327757   0.0697939 
H  2.98277   -0.84514    3.00465   0.00170209  0.04033     0.0439403 
H  3.11798   -1.78844    5.26647   0.447627   -0.126829    0.275309  
H -1.0462    -2.68316    5.19927   0.0311225   0.0367016   0.0156905 
H -1.26228   -1.6649     2.97888   0.382148    0.187804    0.121962  
H  3.44231    1.40899   -0.589044 -0.124006   -0.0649708  -0.130764  
H  3.30982    2.10832   -2.903     0.0764741   0.317487    0.0471101 
36
Energy=-232.755948484 Properties=species:S:1:pos:R:3:forces:R:3
C  2.49934   5.13281  -2.6908   -0.276438  -0.224606   0.196979 
N  1.3566    4.45897  -2.09651   0.560232   0.348222   0.315233 
C  0.143027  5.19129  -1.85609  -0.198467   0.399429   0.0542173
C  1.52489   3.2219   -1.5416    0.530921  -1.54398    0.33643  
C  2.27045   2.18867  -2.18774  -0.787716   1.15482   -0.040729 
C  2.32135   0.931839 -1.65293   0.306242  -0.77255    0.511763 
C  1.74075   0.605862 -0.427088 -1.44077    0.543009   1.1124   
C  1.68292  -0.669055  0.281093  0.55786   -1.10319   -0.703828 
C  0.685601 -1.35947   0.874911  0.118418   1.16421   -2.35704  
C  0.718416 -2.78182   1.1969    0.340154  -0.425995   1.35532  
C  0.18261  -3.92772   0.547776  0.378422   1.72755    0.263044 
C  0.238395 -5.15198   1.15375   0.433952  -0.164046   1.04805  
C  0.802385 -5.27472   2.43724  -0.105354   0.331553  -0.398932 
N  0.84833  -6.53635   3.12046   0.148386  -0.949379  -0.214723 
O  1.9317   -6.94042   3.5146   -0.482623   0.547462  -0.0306152
O -0.18714  -7.17142   3.2104    0.180602   0.31369   -0.0768118
C  1.31232  -4.16029   3.08397   0.334013  -0.267706   0.205317 
C  1.30093  -2.92984   2.46233  -0.186786  -0.466016   0.27298  
C  1.06088   1.61938   0.242443 -0.164044   0.207719   0.061933 
C  0.972486  2.87062  -0.290625  0.12053    1.05375   -0.417538 
H  2.65129   4.76385  -3.70012   0.197881  -0.0275612 -0.290044 
H  3.43141   4.9928   -2.11428  -0.43103   -0.0192039 -0.117658 
H  2.26027   6.18794  -2.74247   0.196023   0.193023  -0.0270827
H -0.640555  4.66737  -2.40053  -0.423326  -0.0415528  0.139457 
H -0.181761  5.31071  -0.785927  0.505115  -0.0577503 -0.852243 
H  0.24022   6.17877  -2.32856  -0.0873165 -0.190077   0.372219 
H  2.70768   2.36547  -3.16884  -0.0411802  0.0316384  0.348039 
H  2.841     0.170454 -2.2019    0.186403  -0.300261  -0.119303 
H  2.65654  -1.10805   0.186283  0.338676  -0.990799   0.0165753
H -0.276055 -0.882063  0.959626 -0.343072   0.0437449 -0.0816176
H -0.292232 -3.82204  -0.412866  0.0446436  0.0528791 -0.106735 
H -0.123991 -6.02291   0.660347 -0.25853   -0.410729  -0.198504 
H  1.71854  -4.27343   4.07939   0.0257335 -0.0113062 -0.0109924
H  1.6673   -2.06393   3.01678  -0.0754582 -0.28439   -0.366295 
H  0.613     1.41461   1.21152   0.134118   0.0833091 -0.186508 
H  0.554624  3.66075   0.310152 -0.336209   0.055105  -0.012759 
36
Energy=-233.180976386 Properties=species:S:1:pos:R:3:forces:R:3
C  1.32853   -5.80706   0.988629  -0.16688    0.260383  -0.185657   
N  0.932194  -4.87911  -0.0577475  0.488193  -0.117369   0.322984   
C  0.688018  -5.38823  -1.37944    0.120389  -0.0130642 -0.259201   
C  1.03877   -3.53554   0.165984   0.0330333  1.33329    0.657987   
C  0.611655  -2.92694   1.38587   -0.0899211 -0.952912  -0.890957   
C  0.631602  -1.56756   1.52701    0.207212   0.849      0.260211   
C  1.14185   -0.711752  0.550656   0.456013   0.587421  -1.98706    
C  1.27533    0.743591  0.516952  -0.469526   0.576943   1.39514    
C  1.41272    1.66402  -0.461761   0.230583  -1.5657    -0.478314   
C  1.48787    3.10949  -0.463938  -0.0530765  0.582881   1.75139    
C  2.4138     3.76433   0.393607  -0.740694  -0.430437  -0.575959   
C  2.34708    5.11783   0.574471  -0.577992   0.615073  -0.432241   
C  1.34061    5.86291  -0.0676906  0.186067  -0.253415   0.117171   
N  1.21634    7.27955   0.128284   0.557353   0.46857   -0.0271144  
O  0.937897   7.9761   -0.835877  -0.1722    -0.512612   0.319858   
O  1.4663     7.72104   1.23563   -0.0605105 -0.193164  -0.119529   
C  0.424055   5.23048  -0.892447   0.0846565  0.112526  -0.341002   
C  0.510934   3.87291  -1.11611   -0.0807647 -0.335686   0.0317105  
C  1.61652   -1.29626  -0.620139   0.0977047 -0.383682  -0.306593   
C  1.57539   -2.64771  -0.791758   0.124459  -1.05217   -0.103224   
H  0.448398  -6.12917   1.53593   -0.171911  -0.196002   0.300172   
H  2.05324   -5.37194   1.70011   -0.334918  -0.0457477 -0.456293   
H  1.76877   -6.67088   0.505797   0.193662  -0.214922   0.0404636  
H  0.223764  -4.57824  -1.93917    0.0748907 -0.0214273 -0.202025   
H  1.58906   -5.74751  -1.94868   -0.552568   0.199987   0.595071   
H -0.0600203 -6.19118  -1.32017    0.32554   -0.0365789  0.000370546
H  0.160211  -3.53463   2.16811    0.253136   0.107475  -0.209426   
H  0.244716  -1.14883   2.43591   -0.0939638  0.202134   0.311716   
H  1.17248    1.05694   1.53718   -0.080136   0.972683   0.497368   
H  1.52238    1.3107   -1.4732    -0.304871  -0.381287  -0.430129   
H  3.15185    3.18488   0.921811   0.035991  -0.0781903 -0.0527181  
H  3.05931    5.62356   1.18294    0.278      0.298026   0.374944   
H -0.355499   5.81873  -1.35604    0.0289524 -0.0211569 -0.00664796 
H -0.253794   3.39778  -1.73326    0.381736   0.0205549  0.191144   
H  2.0436    -0.667985 -1.39764   -0.0278335 -0.276134   0.206833   
H  2.06757   -3.07577  -1.64872   -0.179806  -0.105288  -0.310449   
36
Energy=-232.836921102 Properties=species:S:1:pos:R:3:forces:R:3
C  3.04493    3.25103    -4.60506  -0.195284   -0.442475    0.0513857
N  2.11485    2.1703     -4.32212   0.205549   -0.122487    0.220297 
C  1.13494    1.77026    -5.29642  -0.294678    0.634465   -0.384687 
C  2.03386    1.67428    -3.05169   0.455636   -0.542787    1.553    
C  3.19288    1.38162    -2.26943  -0.630913    0.103596   -1.15162  
C  3.07151    0.782425   -1.04695  -0.0247753  -0.148192    0.958553 
C  1.83766    0.507072   -0.457173 -2.08897    -0.149741   -0.010925 
C  1.49762   -0.0989814   0.82876   1.35592    -0.299929    0.450135 
C  0.419381  -0.749183    1.3172    1.24534    -0.446274   -2.15646  
C  0.404933  -1.58522     2.51296  -0.41729     0.588075    1.14789  
C  0.445843  -2.99357     2.70378  -0.053464    1.44053    -0.851724 
C  0.266807  -3.52544     3.95045   0.0394986   0.638249    0.807298 
C  0.0124964 -2.67824     5.04501   0.239545   -0.267348   -0.358051 
N -0.190663  -3.20885     6.36297  -0.309213   -0.528886    0.135563 
O  0.247036  -4.32123     6.61464  -0.0502933   0.435505   -0.246096 
O -0.834991  -2.53846     7.14975   0.268003    0.0100567  -0.161236 
C -0.0451618 -1.30543     4.8652   -0.00571699  0.181209    0.327041 
C  0.178472  -0.75734     3.62015  -0.261455   -0.261332    0.513838 
C  0.698383   0.841622   -1.1837   -0.221175    0.198274   -0.39454  
C  0.8        1.41064    -2.41798   0.0962184   0.5572     -0.889043 
H  4.02416    2.83657    -4.82247   0.396763    0.0704408  -0.0692952
H  3.13766    3.97062    -3.77178  -0.199701   -0.426707   -0.257368 
H  2.68452    3.76393    -5.48832   0.0673893   0.283511   -0.0807213
H  1.35944    2.38635    -6.16529  -0.205303   -0.263253   -0.364237 
H  1.11261    0.692371   -5.61682   0.326548    0.875735    0.683965 
H  0.13817    2.07678    -4.94958  -0.0692357  -0.335927   -0.227455 
H  4.18547    1.52934    -2.69126  -0.313243    0.0928934   0.126545 
H  3.96975    0.524433   -0.519969  0.280953   -0.0808197   0.257801 
H  2.38398   -0.00706946  1.42505   0.342314   -0.538694    0.903908 
H -0.455448  -0.813314    0.692345 -0.252207   -0.231996   -0.125866 
H  0.591717  -3.6416      1.85628   0.0631005   0.00176091 -0.101454 
H  0.334608  -4.57557     4.11139  -0.0518833  -0.512763    0.103401 
H -0.266166  -0.675359    5.71539   0.0154784  -0.0326603   0.0258795
H  0.0798037  0.323346    3.50258   0.200673   -0.427805   -0.0603754
H -0.283453   0.665206   -0.75183   0.235648    0.17564    -0.168014 
H -0.0941119  1.7752     -2.89498  -0.189773   -0.227063   -0.207324 
36
Energy=-233.328364875 Properties=species:S:1:pos:R:3:forces:R:3
C  6.07423   -3.00483  -0.851288   -0.195245   -0.232236   0.412161   
N  4.66888   -3.36535  -0.762731    1.04631    -0.442955  -0.249224   
C  4.3168    -4.74096  -0.985052   -0.369867   -0.345048  -0.491978   
C  3.71612   -2.38808  -0.701153   -0.629262    1.23135    0.293451   
C  3.84666   -1.24474   0.1454      0.326722   -1.27513   -0.264343   
C  2.82221   -0.347452  0.262111   -0.253234    0.237333   0.115037   
C  1.64834   -0.436021 -0.486363   -0.112609   -0.360157   0.40494    
C  0.543101   0.492435 -0.375391    0.127518    0.610055   0.462016   
C  0.0329811  1.03038   0.753473    0.694249   -0.449397  -0.86344    
C -0.986103   2.04092   0.807192   -0.315984    0.396731  -0.0820976  
C -1.35798    2.8512   -0.300373    0.357779   -0.735219   0.815695   
C -2.29816    3.8325   -0.15129    -0.593894    0.125196   0.862041   
C -2.87996    4.06129   1.10953     0.426441   -0.47617   -0.340412   
N -3.85407    5.09586   1.31204    -0.724332    0.856901  -0.514664   
O -5.00779    4.87141   0.979072    0.67684    -0.114803   0.21105    
O -3.46925    6.16546   1.74959     0.0105392  -0.549173   0.0310368  
C -2.51151    3.28694   2.19805    -0.194435    0.146471   0.128038   
C -1.59741    2.266     2.04742     0.266958    0.247277   0.0727189  
C  1.53258   -1.51371  -1.3598     -0.268751    0.347071  -0.302535   
C  2.5304    -2.43599  -1.46618     0.861345   -0.448394  -0.0947595  
H  6.25162   -2.4249   -1.75137     0.146531    0.124402  -0.27225    
H  6.7353    -3.89008  -0.859634   -0.534959    0.386271   0.0859133  
H  6.3067    -2.3871    0.00748299  0.422163    0.0996461  0.15758    
H  3.34369   -4.72263  -1.47252     0.0069485  -0.502593  -0.111295   
H  5.02776   -5.33252  -1.62504    -0.504078    0.806612   0.62644    
H  4.17039   -5.24996  -0.0220908   0.277411   -0.0936535 -0.0877989  
H  4.7176    -1.14187   0.790278   -0.178063    0.0244624 -0.296234   
H  2.93798    0.463312  0.955199   -0.0131474   0.3035     0.14243    
H  0.176296   0.806929 -1.33256    -0.427833    0.0164504 -0.292301   
H  0.420451   0.68289   1.69634    -0.0222622  -0.0476711  0.18226    
H -0.875364   2.7061   -1.25196    -0.0228603  -0.0157657 -0.0200249  
H -2.61269    4.41868  -0.982394   -0.0948921   0.358282  -0.393528   
H -2.95308    3.4963    3.16234     0.00499898 -0.0528453  0.000940031
H -1.29372    1.70528   2.93332    -0.125631    0.0455956 -0.434323   
H  0.644076  -1.60859  -1.97883     0.159099    0.025691   0.085213   
H  2.46644   -3.18051  -2.24172    -0.230518   -0.24809    0.0222444  
36
Energy=-232.894563011 Properties=species:S:1:pos:R:3:forces:R:3
C  4.77857    4.63062  -0.607198    0.23765   -0.546421    0.0778306
N  4.87549    3.19304  -0.799487   -0.66965   -0.556481    0.877266 
C  5.93247    2.62296  -1.59134     0.290454   0.535164   -0.539832 
C  3.83643    2.39503  -0.412054   -1.35104   -0.503655    0.854627 
C  3.1691     2.56217   0.840013    1.05531   -0.0424006  -0.71311  
C  2.20962    1.67407   1.23866    -0.685464  -0.486092    0.294386 
C  1.76502    0.626187  0.432254   -0.438985  -0.611185   -1.92545  
C  0.689448  -0.345316  0.626586   -0.694412  -0.439588    1.39954  
C -0.158073  -1.00793  -0.189869    0.997868   0.992289   -0.979303 
C -1.19709   -2.02919  -0.0514789  -0.236988   0.133712    2.2221   
C -2.57664   -1.68993   0.00585937  1.17089   -0.138836   -0.249165 
C -3.49029   -2.59573   0.468367    0.249591  -0.86161     0.0344355
C -3.06127   -3.85889   0.916527   -0.301881   0.419327   -0.283423 
N -4.00431   -4.81801   1.41712    -0.175776   0.0286866   0.482198 
O -5.11001   -4.43095   1.76343     0.409005   0.00978076 -0.338929 
O -3.62757   -5.97225   1.51408    -0.0614102  0.14917    -0.100796 
C -1.71667   -4.19196   0.879316    0.0329257 -0.358991   -0.258812 
C -0.793698  -3.30185   0.372972    0.0748814  0.0865055   0.241382 
C  2.36566    0.48714  -0.815786    0.111034   0.15328    -0.328318 
C  3.34646    1.344    -1.21751     0.795539   0.766753   -0.359971 
H  5.70057    4.99542  -0.16585     0.200868   0.194986    0.157021 
H  3.93197    4.92167   0.0403332   0.441343  -0.418198   -0.442474 
H  4.66102    5.08495  -1.58336    -0.119559   0.391691   -0.288192 
H  6.82272    3.17969  -1.30426     0.40045   -0.13964    -0.0345734
H  6.14672    1.52393  -1.48538    -0.707892   1.16558     0.221452 
H  5.74305    2.86582  -2.6463      0.191377  -0.334922   -0.196354 
H  3.50093    3.33157   1.53492    -0.14068   -0.154128   -0.248615 
H  1.77754    1.8013    2.21243    -0.253234   0.0377749   0.305557 
H  0.640347  -0.496146  1.687      -0.713393  -0.52637     0.679277 
H -0.0844385 -0.8237   -1.24841     0.27534    0.582837   -0.551811 
H -2.89555   -0.705417 -0.29165     0.0461186  0.0787523  -0.0414598
H -4.52984   -2.36661   0.478702   -0.517819   0.103608    0.128662 
H -1.40671   -5.15845   1.25145    -0.0251479  0.0114198  -0.0156894
H  0.262458  -3.57607   0.400809   -0.351962   0.244309   -0.116388 
H  2.03343   -0.302158 -1.48531     0.117765   0.233893    0.120073 
H  3.69664    1.28953  -2.2345      0.346881  -0.201      -0.0831531
36
Energy=-233.029660259 Properties=species:S:1:pos:R:3:forces:R:3
C  5.64875  -0.234182  -3.68156   -0.0598891   0.298422    0.406373 
N  5.54489  -0.423102  -2.24404   -0.0810851   0.254158   -0.559452 
C  6.7178   -0.82812   -1.51893    0.10566    -0.362508    0.132487 
C  4.3109   -0.440521  -1.6579    -1.42668     0.260442    0.264055 
C  3.29465   0.508382  -1.98616    1.25071    -0.312122    0.105502 
C  2.11401   0.526447  -1.29769   -0.294534    0.10849     0.141186 
C  1.79424  -0.412709  -0.316995   0.343712    0.379383    0.570919 
C  0.552623 -0.410527   0.426691  -0.820723    0.553442    0.0429987
C -0.143436  0.666068   0.851412  -0.34906     1.2215     -1.70705  
C -1.55654   0.793516   1.24773    0.754857   -1.1283      1.27119  
C -2.47062   1.88103    1.19031    1.48809    -0.796458   -0.278935 
C -3.64111   1.83523    1.89528   -0.347314   -1.04203     0.379097 
C -3.93024   0.720255   2.70381    0.450472    0.619202   -0.361474 
N -5.13972   0.676245   3.47566   -0.703911   -0.327238    0.580719 
O -5.0761    0.760175   4.69271    0.269047    0.00128943 -0.74739  
O -6.17474   0.491247   2.86075    0.298253    0.268049    0.0303146
C -3.03749  -0.336965   2.77832   -0.294425   -0.273274    0.195902 
C -1.87575  -0.319512   2.03628   -0.700537   -0.036662    0.459787 
C  2.75269  -1.38007   -0.0283614 -0.416653   -0.286994    0.106458 
C  3.94845  -1.39453   -0.682203   0.758881   -0.0484026  -0.678805 
H  6.58244   0.270028  -3.90945    0.13228     0.151014   -0.0634336
H  4.81238   0.355846  -4.09761    0.427398   -0.380333    0.358005 
H  5.66543  -1.21414   -4.14258   -0.0301801  -0.289955   -0.430504 
H  6.38608  -1.05467   -0.507231   0.225398   -0.112875    0.0455655
H  7.26502  -1.72248   -1.92597   -0.549749    0.738467    0.103807 
H  7.40685   0.0238836 -1.4346     0.0875813  -0.195282   -0.254879 
H  3.49899   1.29626   -2.70899   -0.0775513  -0.292645    0.120605 
H  1.40324   1.29436   -1.53483   -0.28058     0.159824   -0.0575538
H  0.155611 -1.39624    0.569482  -0.254149   -0.369633    0.0914228
H  0.291753  1.63924    0.698338   0.423666    0.275028   -0.231038 
H -2.22397   2.75368    0.609676   0.0549894   0.0517594  -0.0828776
H -4.35046   2.62621    1.82857   -0.294261    0.427874    0.0200216
H -3.26853  -1.17211    3.42471    0.00503508 -0.00405892  0.014577 
H -1.17192  -1.14561    2.15302   -0.356078    0.392836   -0.116331 
H  2.53567  -2.14483    0.713048   0.0398518   0.110763   -0.137334 
H  4.61165  -2.22924   -0.529611   0.221486   -0.0131746   0.266065 
36
Energy=-232.813666697 Properties=species:S:1:pos:R:3:forces:R:3
C -0.524674   -5.56445  -0.757802   0.468694  -0.0146794  0.537793  
N  0.312672   -4.80731   0.157966  -0.20071    0.970138  -0.203973  
C  0.671198   -5.35821   1.43724   -0.388466  -0.577736   0.354726  
C  0.554612   -3.48482  -0.0850708  0.130424   1.35048   -0.838454  
C  0.904034   -2.99673  -1.38145    0.089049  -0.83075    0.904099  
C  1.24724    -1.68576  -1.55978    0.106142   0.816269  -0.261323  
C  1.19263    -0.741875 -0.534046  -0.811106   0.98324    1.80195   
C  1.43862     0.700076 -0.529027   0.584478  -0.0360278 -1.51873   
C  1.25882     1.70118   0.359457   1.07077   -1.2026     1.41427   
C  1.85338     3.04513   0.360409  -1.00521    0.131415  -1.22177   
C  2.45138     3.8381    1.37782   -0.774652  -1.34778   -0.622491  
C  2.69779     5.16534   1.16141    0.0242591  0.35964   -1.05897   
C  2.3324      5.75656  -0.0622951  0.195637  -0.33892    0.34357   
N  2.56242     7.14995  -0.318272   0.169858   0.654726   0.499189  
O  3.67341     7.60246  -0.0875073 -0.381356  -0.385604  -0.0307903 
O  1.62171     7.82171  -0.702215   0.179916  -0.372688  -0.166402  
C  1.73433     4.99474  -1.05336   -0.0221058  0.193888  -0.308467  
C  1.52275     3.6461   -0.861087   0.0720664  0.773109  -0.175425  
C  0.796275   -1.19216   0.722084  -0.251428  -0.41019    0.351514  
C  0.480893   -2.50229   0.926207  -0.337286  -0.92261    0.139424  
H -0.670245   -5.00209  -1.67459   -0.0439593  0.0634232  0.101275  
H -1.51237    -5.8118   -0.328819   0.330272   0.117562   0.021715  
H  0.00636366 -6.47811  -0.995187  -0.0728375 -0.459626  -0.156806  
H  1.36368    -6.16842   1.21605    0.334971  -0.237621   0.266108  
H  1.14695    -4.67607   2.19443   -0.595146  -0.444667  -1.17514   
H -0.224684   -5.82655   1.86835    0.109698   0.131518   0.332998  
H  1.01015    -3.69048  -2.21359   -0.118354   0.196623   0.22291   
H  1.56223    -1.37502  -2.53719    0.0552914  0.185065  -0.349446  
H  1.88352     0.903354 -1.48316    0.538915   0.855323  -0.435423  
H  0.80067     1.45984   1.30377   -0.122055  -0.123335   0.34946   
H  2.6848      3.39409   2.33063    0.0280064 -0.0880245  0.0627862 
H  3.18082     5.75914   1.90124    0.171338   0.311064   0.379053  
H  1.43963     5.47492  -1.97599   -0.0017427  0.0178403  0.00499948
H  1.00742     3.08422  -1.64222    0.314775   0.146253   0.358379  
H  0.718073   -0.485565  1.54442   -0.0393311 -0.339577  -0.195797  
H  0.0546091  -2.79064   1.87225    0.191189  -0.125132   0.273187  
36
Energy=-232.996678505 Properties=species:S:1:pos:R:3:forces:R:3
C  6.41271   2.15262    -0.904401   0.00688209 -0.488078   0.250339  
N  6.03441   0.818168   -0.469424  -1.03067    -0.108855   0.174947  
C  6.99552  -0.251831   -0.44706    0.648604    0.0854137 -0.459866  
C  4.71172   0.52147    -0.299037  -1.67653     0.210928   0.34669   
C  3.81056   1.40267     0.373516   1.2604     -0.430482  -0.114349  
C  2.52201   1.02015     0.621636  -0.388978    0.104629  -0.19339   
C  1.98873  -0.186057    0.166975   0.0492515   0.473416  -0.0130618 
C  0.592901 -0.555761    0.292858  -0.887919    0.40121    0.446431  
C -0.495357  0.232836    0.159627   1.41786    -0.357166  -1.70502   
C -1.88312  -0.219338    0.0752453 -0.620635   -0.0556421  1.11813   
C -2.82785  -0.252469   -0.986793   1.57233     0.314023   0.805902  
C -4.13338  -0.573028   -0.737876  -0.336519   -0.248884   1.06378   
C -4.55091  -0.843478    0.578567   0.447548    0.269357  -0.721186  
N -5.92399  -1.15808     0.853948  -0.890126   -0.0304219  0.441488  
O -6.7729   -0.289016    0.725909   0.688234   -0.372038  -0.222625  
O -6.15882  -2.28255     1.25893    0.192992    0.292883  -0.138081  
C -3.64017  -0.79758     1.62197   -0.381754   -0.360588   0.216862  
C -2.31283  -0.519179    1.37447   -0.557552    0.0321033  0.037431  
C  2.84006  -1.02907    -0.541758  -0.481274   -0.314339   0.135064  
C  4.13698  -0.678574   -0.771332   0.985533    0.448449  -0.207424  
H  6.70218   2.7436     -0.04133    0.112041    0.345746   0.174816  
H  5.60281   2.67741    -1.44236    0.273719   -0.492466   0.282073  
H  7.27249   2.04969    -1.55502    0.167014    0.136466  -0.253403  
H  7.86867   0.169799    0.0476637  0.312353   -0.236367   0.226274  
H  6.71655  -1.20982     0.0719936 -0.205288    1.28328   -0.499656  
H  7.29888  -0.463257   -1.48199    0.0890228  -0.439079   0.0229245 
H  4.17624   2.33789     0.793787  -0.0364571  -0.216225  -0.244312  
H  1.89686   1.68709     1.18332   -0.265252    0.165722   0.128071  
H  0.477831 -1.58785     0.559677  -0.364651   -0.509483  -0.240729  
H -0.33934   1.26617    -0.10068    0.0553174   0.284211  -0.12866   
H -2.51562   0.00285496 -1.98519    0.0948775  -0.0387152 -0.0723721 
H -4.84051  -0.63933    -1.53088   -0.349892    0.058165  -0.383176  
H -3.98783  -0.984672    2.62834    0.0100476  -0.0236168  0.00282194
H -1.63037  -0.444519    2.22306   -0.164919   -0.105027  -0.433973  
H  2.45922  -1.96866    -0.933897   0.0488355   0.183431   0.0160767 
H  4.72916  -1.28975    -1.43137    0.205544   -0.261957   0.141159  
36
Energy=-233.008745161 Properties=species:S:1:pos:R:3:forces:R:3
C  3.84086   2.33955   -4.59806    0.172561   0.065679    0.590528 
N  4.26444   1.38366   -3.58829    0.0774851  1.19103    -0.496007 
C  5.5792    0.812847  -3.69936    0.266784  -0.625925   -0.230988 
C  3.35818   0.904878  -2.68494   -1.06967   -0.0992526   1.01091  
C  2.42016   1.75258   -2.01977    1.19766   -0.0955641  -0.661121 
C  1.60639   1.25353   -1.04152   -0.246792  -0.107878    0.238695 
C  1.57362  -0.0985716 -0.699783   0.461743   0.294097    0.22452  
C  0.72225  -0.647506   0.333842  -0.998425   0.338722    1.28099  
C  0.371877 -0.0621282  1.49939    1.00425    0.764009   -0.804875 
C -0.523783 -0.384841   2.60115   -0.73989   -2.04867    -0.169256 
C -0.152427 -1.36289    3.56399   -0.234972   0.920152   -0.872433 
C -1.0873   -1.8792     4.41754   -1.08651    0.33338     0.196589 
C -2.42837  -1.46277    4.32469    0.612176   0.146759   -0.257593 
N -3.44536  -2.00295    5.1817    -0.216075  -0.513538    1.01044  
O -3.92948  -1.27179    6.03219    0.233577  -0.143266   -0.720163 
O -3.72563  -3.18205    5.06023    0.175309   0.395113   -0.136348 
C -2.80214  -0.521917   3.37847   -0.155164   0.194013    0.412507 
C -1.85836   0.0371897  2.54345    0.275596  -0.0719197  -0.339223 
C  2.44125  -0.946672  -1.38217   -0.459018  -0.333561    0.176912 
C  3.28259  -0.461787  -2.33852    0.552442   0.498525   -0.849311 
H  4.37936   2.15308   -5.52173    0.0889906  0.00123247 -0.0863659
H  4.01456   3.38547   -4.28723   -0.0317323 -0.246358   -0.103386 
H  2.78403   2.18603   -4.77885   -0.238592   0.155334   -0.0816995
H  5.41664  -0.186697  -4.0986     0.616248  -0.415152   -0.346793 
H  6.30119   1.35439   -4.37051   -1.03721   -0.229441    0.743135 
H  6.02449   0.679112  -2.70355   -0.0129867  0.26163    -0.20011  
H  2.4275    2.82483   -2.20743   -0.0386379 -0.318325   -0.12075  
H  0.960381  1.93699   -0.525127  -0.263351   0.138513    0.150375 
H  0.300609 -1.595      0.0615976 -0.169318  -0.496211    0.163974 
H  0.82308   0.885063   1.74254    0.438994   0.547707   -0.335174 
H  0.864395 -1.7154     3.59984    0.0647095  0.0386193  -0.0362817
H -0.812748 -2.58252    5.16803    0.103722  -0.435698    0.318094 
H -3.84204  -0.234875   3.30862    0.0379644  0.044719   -0.017654 
H -2.19253   0.740296   1.77833    0.29203   -0.206054    0.249305 
H  2.4323   -2.01138   -1.1632    -0.0130821  0.168553   -0.0555844
H  3.84432  -1.15999   -2.93587    0.339174  -0.11097     0.154133 
36
Energy=-232.871170794 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82625  -0.442695  -0.299751   1.76995   -0.0344715 -0.753404 
N  5.87671  -1.218      0.396791   2.78509   -0.883376  -0.197006 
C  6.44542  -1.90726    1.53716   -1.70879   -0.629874   0.331923 
C  4.55784  -1.04461    0.25116   -2.71441   -0.407461  -0.589684 
C  3.82295  -0.348264   1.18931   -0.648931   0.220119   1.68682  
C  2.47764  -0.103834   1.04566   -0.747727  -0.570549  -0.130906 
C  1.72676  -0.647086  -0.028577   0.905955   0.447902   0.553611 
C  0.343426 -0.325685  -0.168721  -1.34929   -0.43962   -1.05335  
C -0.435662  0.568581   0.487159   0.878579  -0.223298  -0.636791 
C -1.76299   0.944269   0.0823074 -0.639995   0.532261   0.265179 
C -2.72936   0.0331141 -0.392909   0.268825   0.251172   0.011943 
C -3.96252   0.470295  -0.818668  -0.27105   -0.575166   0.0333239
C -4.303     1.80702   -0.691069  -0.252867   0.362114  -0.866199 
N -5.56001   2.26757   -1.19694   -0.8461     0.459865   0.46235  
O -6.31629   1.46583   -1.71213    0.280084  -0.280998  -0.132927 
O -5.87438   3.43964   -1.02726    0.562326  -0.317839  -0.0441612
C -3.38837   2.72844   -0.216053   1.0951    -0.153759   0.424146 
C -2.13311   2.31694    0.192187   0.0221407 -0.705396   0.366122 
C  2.43503  -1.4514    -0.950434  -0.146691   0.430593   1.07656  
C  3.77866  -1.65325   -0.768915   1.21296    0.705736  -0.663568 
H  6.38815   0.304904  -0.905504  -0.755006   0.708628  -0.690898 
H  7.3969    0.0716377  0.466144   0.541407   0.414405   0.0382078
H  7.59945  -0.955326  -0.97996   -1.05772   -0.0425666  0.856917 
H  7.47425  -1.68464    1.79922   -0.120864   0.102605  -0.417198 
H  6.27913  -2.96828    1.31948    0.629513  -0.242049   0.254097 
H  5.80013  -1.70845    2.39714    0.201032   0.0835433  0.347029 
H  4.25566  -0.0847901  2.16438    0.125219   0.267107  -0.646041 
H  1.93073   0.406648   1.84048    0.299898  -0.0123055 -0.343395 
H -0.152136 -0.837352  -1.01837    0.281793   0.0947212  0.516923 
H  0.042318  1.22546    1.18149    0.0536205  0.240667   0.501742 
H -2.5503   -1.03133   -0.407703   0.325117   0.0712686 -0.0551378
H -4.68527  -0.241926  -1.22694    0.199605   0.362773   0.220347 
H -3.56575   3.77289   -0.155092  -0.643289   0.545333  -0.0359588
H -1.46651   3.04696    0.680185  -0.250611  -0.560882  -0.558754 
H  1.95348  -2.00016   -1.73018   -0.396793   0.0357498 -0.291504 
H  4.30556  -2.17401   -1.55766    0.111904  -0.256953   0.159643 
36
Energy=-231.484577462 Properties=species:S:1:pos:R:3:forces:R:3
C  0.328792   4.1001    4.06866    0.634619   -1.77158    1.19713  
N  0.138067   4.01614   2.67278   -1.50629     3.04879    0.849769 
C  0.118507   5.29884   1.99038    2.06202     0.137781   0.719443 
C  0.305173   2.89708   1.95829   -0.31498    -2.78359   -1.72297  
C  1.47325    2.66507   1.26056    0.958229    0.695375  -1.3169   
C  1.70146    1.50369   0.561034  -0.656352   -0.513366  -0.760248 
C  0.703402   0.505536  0.417762   2.04346    -0.827869   2.77663  
C  1.33813   -0.869734  0.157145  -1.75724     0.546541  -2.07398  
C  0.956785  -1.31732  -1.06397    1.89175     0.372358   0.916063 
C  1.61411   -2.41963  -1.72029   -0.887372   -1.33378   -0.893834 
C  2.79581   -3.06767  -1.30369   -0.604888    0.424859  -0.0436075
C  3.30939   -4.12619  -2.01703    0.253635   -0.41881    0.278887 
C  2.61186   -4.63058  -3.10243    0.398882    0.319292  -0.126604 
N  3.19231   -5.70344  -3.85164    0.105522   -1.0762    -1.54887  
O  3.08574   -6.84915  -3.45645    0.00425577  0.540479   0.500505 
O  3.70341   -5.43479  -4.93237   -0.255118    0.332529   0.762568 
C  1.44235   -4.03202  -3.53272   -0.285965    0.618952   0.26397  
C  0.921146  -2.94968  -2.84818    0.410304    0.0834863  0.690555 
C -0.540846   0.763706  1.03711    1.15387    -0.0169528 -0.772597 
C -0.712467   1.93156   1.73402    0.137893    0.682245   1.19183  
H -0.167208   4.91825   4.51852   -0.636542    0.944658   0.188867 
H -0.15737    3.20181   4.43405    0.0289991  -0.379336   0.70351  
H  1.38055    4.10269   4.53462   -0.657754   -0.0238581 -1.11834  
H -0.732169   5.61357   1.39539   -0.183427   -0.624104  -0.020223 
H  1.05886    5.30155   1.42776   -0.281323    0.619853  -0.740162 
H  0.287614   6.02134   2.79343   -0.299767    0.308629  -0.312655 
H  2.21326    3.46428   1.11542   -0.155626   -0.381205   0.588819 
H  2.62015    1.38991  -0.0173233 -0.14881    -0.0980749  0.437598 
H  2.07498   -1.51393   0.678058  -0.899302    1.32847    0.368775 
H  0.405465  -0.646345 -1.68677   -0.678112   -0.167029  -0.217903 
H  3.31513   -2.78128  -0.401683   0.00619286  0.274582  -0.129171 
H  4.25057   -4.58986  -1.70799   -0.41668     0.124061  -0.110184 
H  0.89736   -4.33015  -4.39304   -0.0880191  -0.651435  -0.540696 
H -0.0723137 -2.56719  -3.13481    0.833623   -0.0179039  0.169279 
H -1.39614    0.138184  0.902131  -0.0753296  -0.557657   0.0150287
H -1.63435    2.03754   2.29066   -0.134368    0.239815  -0.170281 
36
Energy=-230.754835222 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86006    -0.678557    0.745391  -0.651206   -0.231395   2.71629  
N  6.0531     -0.146049   -0.282814   3.4621      0.229873  -0.645068 
C  6.74843    -0.136615   -1.5544    -2.02012    -0.530838  -0.988079 
C  4.72271    -0.0334988  -0.192711  -2.9069      0.904554   0.115079 
C  3.88808    -0.976594   -0.757543  -0.353193   -0.835296  -1.69307  
C  2.51947    -0.922679   -0.638306   0.44973     0.885919  -0.555304 
C  1.86289     0.170488   -0.0163375 -0.404332   -4.61455    0.706241 
C  0.460611   -0.50246     0.254812  -0.169031    4.23117   -0.157936 
C -0.396879    0.452712    0.689812   0.423741   -0.407176  -2.26952  
C -1.81705     0.450581    0.398692  -1.80653    -0.782317   1.85451  
C -2.50717     0.467788   -0.831494   0.886391   -0.0257068  0.569942 
C -3.88245     0.452479   -0.869573  -0.241166   -0.0914109 -0.384113 
C -4.60422     0.319781    0.305368  -0.302801    0.311168  -0.125134 
N -6.0351      0.324453    0.248558  -1.1571      0.816505   0.245668 
O -6.67025    -0.345021    1.04137    0.550432   -0.207738  -0.0241281
O -6.57944     1.10053    -0.527834   0.664062   -0.47726   -0.0643536
C -3.96348     0.284867    1.52988    0.731687   -0.147133   0.208729 
C -2.583       0.32654     1.59503   -0.00456524 -0.0600615 -0.751443 
C  2.69004     1.20329     0.481209  -1.25654    -0.995785  -0.564872 
C  4.05003     1.09466     0.348473   1.12077    -0.584755   0.575667 
H  7.84966    -0.907553    0.452085   0.803084   -0.192726  -0.658233 
H  6.9263      0.143199    1.45045    0.386182    0.0374541  1.03534  
H  6.51621    -1.59161     1.35482   -0.18563     0.902731  -1.06949  
H  7.82416     0.00302632 -1.54873   -0.2617      0.242603   0.440912 
H  6.22315     0.609418   -2.16129    0.509926    0.218672  -0.11791  
H  6.50796    -1.08802    -2.03658    0.511831   -0.363218  -0.521648 
H  4.27838    -1.73334    -1.4521     0.146298    0.0513255  0.711687 
H  1.90058    -1.66391    -1.14723    0.419287    0.0915399  0.351801 
H -0.0254455  -1.41998    -0.13404    1.41556     0.587569   0.307498 
H  0.00375392  1.42292     0.890393   0.0902654   0.379835   0.522359 
H -1.98654     0.459517   -1.77712    0.284278    0.197074   0.136815 
H -4.40461     0.511927   -1.82881    0.159322   -0.0919222  0.428248 
H -4.46119     0.249246    2.46639   -0.795478   -0.19603    0.333678 
H -2.09158     0.174185    2.57007   -0.213955    0.396357  -0.741291 
H  2.30255     2.12131     0.866074  -0.361949    0.19683    0.350438 
H  4.65104     1.84483     0.845433   0.0772515   0.154137  -0.279303 
36
Energy=-231.765087912 Properties=species:S:1:pos:R:3:forces:R:3
C  6.42064   1.05186    -1.86937   -0.846256   1.15273    -2.12158  
N  5.89317  -0.0902382  -1.23007    1.50356   -1.20065    -0.583948 
C  6.85638  -0.953338   -0.567007   0.652613   2.00032     0.718824 
C  4.59679  -0.211244   -0.921125  -3.24732   -0.788936    0.305648 
C  4.13955   0.0605982   0.352497   0.100151  -0.208448    1.61511  
C  2.80858  -0.00010381  0.691704  -0.47885   -0.497774   -0.282639 
C  1.82162  -0.454411   -0.22069    1.4751     0.878815    1.28967  
C  0.507764 -0.492138    0.385416  -2.33909   -0.859395   -1.49394  
C -0.268171  0.479072    0.925364   0.770602   1.3562     -0.842644 
C -1.71212   0.617128    1.01076   -0.437842  -2.37161    -0.225076 
C -2.49447   1.56574     1.70213    0.821351  -0.282381   -0.2709   
C -3.85564   1.40509     1.82241   -0.398957   0.595542   -0.20532  
C -4.48655   0.354254    1.17685   -0.221737  -0.34927     0.162466 
N -5.89801   0.156404    1.31423   -1.29607    0.51298     0.774142 
O -6.28648  -0.903119    1.76884    0.428829  -0.218992   -0.373715 
O -6.66506   1.08364     1.08347    0.864962  -0.223879   -0.138826 
C -3.75592  -0.588025    0.477208   0.985122  -0.0434393  -0.17784  
C -2.3835   -0.462796    0.365538  -0.387216   0.631765    0.10506  
C  2.27646  -0.838282   -1.50294   -0.414358  -0.0241454   1.47562  
C  3.61263  -0.746204   -1.79483    0.8961     1.18103    -0.582373 
H  7.29644   1.44566    -1.42702    0.916017   0.355563    0.904844 
H  6.70585   0.679915   -2.84768    0.396857   0.478398   -0.909999 
H  5.75193   1.96793    -2.06159    0.311712  -1.62471     0.644509 
H  6.83988  -2.03121    -0.688019  -0.629962   0.153481   -0.266106 
H  6.78783  -0.63911     0.480548   0.30517   -0.851121    0.4877   
H  7.82357  -0.56522    -0.89777    0.157066  -0.5006     -0.0462449
H  4.84047   0.196176    1.1878    -0.150047   0.418431   -0.550876 
H  2.5033    0.173339    1.72522    0.0993294  0.126339   -0.385219 
H -0.034775 -1.41802     0.106687   0.381957   0.249117    0.345165 
H  0.15968   1.45268     1.03063    0.849758   0.512597    0.4491   
H -2.0628    2.45896     2.12774    0.300097  -0.195124    0.165625 
H -4.44327   2.12458     2.39978    0.191475  -0.279361   -0.318214 
H -4.17214  -1.4486      0.0165316 -0.764918  -0.31931    -0.250617 
H -1.8383   -1.15493    -0.29713   -0.456912   0.480651    0.697784 
H  1.64234  -1.29867    -2.22886   -0.499888   0.00343366 -0.15954  
H  3.90311  -0.935525   -2.81987    0.161592  -0.248235    0.0443524
36
Energy=-232.127355602 Properties=species:S:1:pos:R:3:forces:R:3
C  5.96365   2.64306   -1.63704    0.468969   1.82055    -0.343011
N  5.74267   1.63672   -0.674012   2.80726   -0.739024    0.808119
C  6.74738   1.53354    0.370841   1.0555     0.821149   -1.1777  
C  4.55624   1.05637   -0.458859  -2.49116   -1.8207     -0.24502 
C  3.76287   1.43064    0.606772  -0.126673   0.345367    1.65517 
C  2.5158    0.895483   0.827296  -0.0974612 -0.743344   -0.174916
C  2.00185  -0.16195    0.0331642  0.683089   1.72945     0.981616
C  0.701019 -0.58337    0.521734  -1.19184   -2.13799    -1.26996 
C -0.494852  0.0536195  0.553406   1.47889   -0.162395   -0.502722
C -1.77526  -0.599788   0.577721  -1.0804    -0.00721585  0.280167
C -2.09079  -1.67854    1.43016    0.207499   0.301203   -0.431306
C -3.314    -2.30387    1.35408   -0.323692  -0.247388    0.595787
C -4.28877  -1.81243    0.501228  -0.207066  -0.186176   -0.369201
N -5.55718  -2.4675     0.390208  -0.773174  -1.24884     0.4635  
O -5.91465  -2.84203   -0.710751   0.21355    0.540011   -0.175426
O -6.19115  -2.73507    1.40404    0.680805   0.498162   -0.243378
C -4.02273  -0.747674  -0.339436   0.951595   0.430726   -0.100717
C -2.7912   -0.120378  -0.30053    0.552339   0.0723186   0.74461 
C  2.83758  -0.636251  -1.00366   -0.706613   0.203469    1.35932 
C  4.06701  -0.0592787 -1.18967    0.434294   1.25182    -0.888972
H  5.71507   2.32615   -2.61456   -0.305147  -0.608283   -1.17556 
H  5.26542   3.43191   -1.37823   -0.226975   0.936065   -0.233563
H  6.98973   3.15162   -1.74577   -1.196     -1.24124     0.693573
H  6.4786    1.36668    1.40845   -0.478249   0.111047   -0.228484
H  7.29053   2.47244    0.215025   0.250386  -0.0504921   0.999544
H  7.45279   0.762388   0.0495693  0.105525  -0.407622    0.328993
H  4.15798   2.06955    1.40871   -0.138304   0.162472   -0.671068
H  1.94902   1.18676    1.7135     0.135653   0.0654724  -0.397661
H  0.640819 -1.68749    0.60294   -0.0426119  0.429435    0.160781
H -0.511542  1.0881     0.285766  -0.0133834  0.574836   -0.024198
H -1.40427  -2.02632    2.18718    0.256458   0.0677784  -0.229877
H -3.5281   -3.16775    1.98984   -0.0211127  0.401192   -0.214626
H -4.70352  -0.366907  -1.05887   -0.804371  -0.0162746  -0.201554
H -2.64402   0.799807  -0.889609   0.131442  -0.762967    0.281525
H  2.60208  -1.498     -1.58928   -0.413859  -0.252137   -0.185019
H  4.62468  -0.368387  -2.06397    0.224826  -0.130424    0.131229
36
Energy=-231.32589409 Properties=species:S:1:pos:R:3:forces:R:3
C  2.09915    5.65738   0.358066  -1.63742    -0.0333973  -2.0538   
N  2.82139    4.56375   0.8818     1.16194     2.01317     1.58635  
C  3.6108     4.91907   2.04546    0.949334   -0.382      -0.807338 
C  2.48598    3.28676   0.663861  -0.458143   -3.07562    -0.955943 
C  1.76479    2.57029   1.59747   -0.234812   -0.386532    1.63902  
C  1.35599    1.275     1.38457    0.854154   -0.109336   -0.288199 
C  1.74287    0.546092  0.230463  -1.43329     0.854651    2.23639  
C  1.05933   -0.774504  0.458364   1.39891    -1.72905    -2.7779   
C  0.0298057 -1.23845  -0.291097   1.78557     1.21072    -1.61649  
C -0.13438   -2.59442  -0.79186   -0.792058   -1.63236     2.24673  
C  0.0974935 -3.18458  -2.05196   -0.10185     0.978373    0.590203 
C -0.204498  -4.50776  -2.27799    0.420042   -0.295794   -0.299965 
C -0.650061  -5.30227  -1.23431   -0.382729   -0.355075   -0.0365052
N -0.984858  -6.67545  -1.46449   -0.539871   -0.70469    -1.01318  
O -1.87233   -7.17519  -0.799042   0.233331    0.251689    0.425457 
O -0.459181  -7.2714   -2.39717    0.17719     0.623749    0.452489 
C -0.875696  -4.76404   0.0189297  0.123854    0.868594    0.392974 
C -0.605567  -3.4302    0.263012   0.470011   -0.318121   -0.574974 
C  2.56893    1.22281  -0.695859  -0.917286   -1.28062     1.08968  
C  2.93756    2.51855  -0.442505  -0.648611    1.5275     -0.152531 
H  2.33104    6.58897   0.800934   0.423797    0.686641    0.742053 
H  2.44517    5.70585  -0.668923  -0.329881    0.501137   -0.798151 
H  0.950246   5.63621   0.304348   1.22709    -0.571031    0.417077 
H  3.10463    5.17332   2.9706    -0.311265    0.136809    0.0446018
H  4.2218     5.73943   1.6524    -0.0149674   0.299803    0.679341 
H  4.33104    4.11819   2.23344   -0.221994   -0.143054    0.185354 
H  1.61203    2.9593    2.61371   -0.245342    0.265571   -0.61456  
H  0.832652   0.734018  2.17508    0.0128411   0.333805   -0.27496  
H  1.68499   -1.56183   0.925235  -0.32102     0.623146    0.0464725
H -0.482019  -0.538581 -0.91581   -0.31003     0.716309   -0.249028 
H  0.546551  -2.63438  -2.86495   -0.202168    0.314548    0.0819144
H -0.0618269 -4.94007  -3.27251   -0.00136698  0.0961985   0.464899 
H -1.27622   -5.30369   0.840151  -0.146993   -0.836392    0.242806 
H -0.67622   -3.05359   1.29674   -0.158185   -0.0676075  -0.854019 
H  3.0103     0.739162 -1.53984   -0.0935833  -0.382514   -0.341373 
H  3.46909    3.0381   -1.22893    0.264802    0.00078697  0.145103 
36
Energy=-232.049944328 Properties=species:S:1:pos:R:3:forces:R:3
C  6.67313  -1.18552    -0.722345 -0.423641  -2.39296    1.3101   
N  6.04004   0.0431006  -0.437244  2.2278     0.925367  -0.0726624
C  6.77972   1.22588    -0.842375 -0.545342  -0.847257  -1.9055   
C  4.73579   0.140919   -0.154264 -2.89336    0.416672   1.39276  
C  3.82163   0.501765   -1.12338  -0.663666   1.0809    -1.14216  
C  2.4692    0.559362   -0.882921 -0.599025   0.494594   0.637999 
C  1.92811   0.356745    0.412889  0.720979  -0.0449191 -0.85887  
C  0.515612  0.355679    0.617307 -1.43063   -0.279971   1.194    
C -0.506229  0.457975   -0.267139  0.292167  -1.22686   -1.50395  
C -1.91676   0.12793    -0.136962  0.134442   0.232108   2.46303  
C -2.95657   0.117008   -1.09016   0.931497   0.104272   0.18702  
C -4.26673  -0.0477683  -0.703636 -0.394529  -0.216917  -0.279735 
C -4.56782  -0.304478    0.623952 -0.151014   0.447677   0.354191 
N -5.92876  -0.422825    1.05125  -1.48544   -0.706616  -0.15353  
O -6.67709   0.513558    0.843016  0.42871    0.181697  -0.0821692
O -6.32818  -1.47941     1.52609   0.860182   0.516365  -0.0384814
C -3.57482  -0.316346    1.58572   1.0225    -0.137051  -0.111651 
C -2.25368  -0.125865    1.22515  -0.591374  -0.29964   -0.524894 
C  2.85258   0.0865305   1.44766  -0.307023   0.531233  -1.01498  
C  4.18982   0.0270188   1.15228   0.943814  -1.195     -0.326256 
H  7.43235  -1.134      -1.45631   0.641927   0.34576   -0.95937  
H  7.16138  -1.43324     0.214154  0.597271  -0.941796   0.333359 
H  6.05061  -2.10947    -1.00887   0.143277   1.62133    0.393502 
H  7.19337   1.90945    -0.108659 -0.37584   -0.247265   0.428393 
H  6.11296   1.71895    -1.5587    0.252964   0.85085    0.228115 
H  7.58675   0.826391   -1.46254   0.33469    0.463038   0.15846  
H  4.15271   0.90039    -2.09235   0.0126074 -0.678365   0.249467 
H  1.79223   0.900561   -1.66825   0.274445  -0.29899    0.194203 
H  0.20532   0.166865    1.66486   0.589404   0.335216  -0.514281 
H -0.263057  0.444389   -1.30768   0.501197   0.589256  -0.696126 
H -2.76059   0.202709   -2.14827   0.250348   0.248869   0.0373005
H -5.06669  -0.00881466 -1.44854   0.313999  -0.0787213  0.32833  
H -3.74796  -0.442768    2.62499  -0.609566  -0.2725     0.553513 
H -1.46925  -0.261084    1.98791  -0.796161   0.349918  -0.575502 
H  2.57033   0.0284754   2.47625  -0.393825  -0.139067   0.282228 
H  4.8513   -0.298202    1.94451   0.186217   0.268767   0.0341585
36
Energy=-232.247311551 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0032104  5.60224   0.783921  -0.0893758  1.79824    0.497253 
N -0.70039    4.42002   1.10671   -1.34128    1.08422    0.857299 
C -2.14801    4.52132   1.16585    0.528822   1.36398    0.97486  
C -0.153459   3.20567   0.976559   1.46201   -2.84095    0.555812 
C -0.450735   2.40274  -0.106035  -1.26539   -0.848054  -0.790561 
C  0.133276   1.1734   -0.300593   0.229488  -1.31783    0.717977 
C  1.00384    0.595821  0.659344   1.13561    1.46125   -0.485076 
C  1.92226   -0.488319  0.27667   -0.331292  -2.04746   -0.324117 
C  1.39813   -1.69626  -0.0443332 -0.596578   0.725204  -0.601723 
C  2.0188    -2.89585  -0.567147   1.87781    0.102075  -0.527748 
C  1.78291   -4.22835  -0.168759  -0.153854   0.702649  -0.0937593
C  2.59391   -5.25     -0.606435  -0.447633  -0.492728  -0.0740711
C  3.59614   -4.98995  -1.52674    0.492896  -0.304215   0.0248072
N  4.45011   -6.05032  -1.97088    0.736123  -0.779751   0.631269 
O  5.43735   -5.77356  -2.62579   -0.279963   0.319722  -0.239885 
O  4.23116   -7.18982  -1.57721   -0.399425   0.549846  -0.187367 
C  3.84893   -3.69923  -1.95257   -0.559611   0.864179   0.0992782
C  3.06463   -2.65209  -1.50529   -0.46116   -0.351774   0.226624 
C  1.2457     1.353     1.82835   -0.681599  -0.23114   -1.00402  
C  0.648866   2.57915   1.96745    0.281632   1.38178   -0.210407 
H  0.909045   5.42521   0.279726   1.02881   -0.517554  -0.470096 
H -0.644522   6.13499   0.0898891  0.0664622  0.597039  -0.335434 
H  0.261096   6.35522   1.61247   -0.551128  -1.14335   -0.394296 
H -2.77602    3.9755    0.469863   0.351234  -0.0843839 -0.275733 
H -2.27324    5.60759   1.09412   -0.816604  -0.240076  -0.286811 
H -2.45079    4.28631   2.18986   -0.244533  -0.371413   0.0194071
H -1.27892    2.65167  -0.783943   0.661731   0.293608   0.0835053
H -0.174026   0.553948 -1.14516    0.323576   0.311996   0.0851936
H  3.0295    -0.439962  0.245522  -0.874721   0.525606   0.581309 
H  0.345179  -1.74786  -0.219491  -0.877027   0.0287965  0.706129 
H  0.946813  -4.49576   0.45955    0.0666157  0.316664   0.237034 
H  2.42675   -6.27167  -0.253471   0.104646   0.386517  -0.249684 
H  4.64079   -3.42701  -2.60442    0.545255  -0.371551  -0.558349 
H  3.20563   -1.65365  -1.951     -0.0505551 -0.606585   0.610196 
H  1.79172    0.97127   2.66332    0.42137   -0.294385   0.046526 
H  0.951592   3.17642   2.81749   -0.292341   0.029833   0.15466  
36
Energy=-231.416758823 Properties=species:S:1:pos:R:3:forces:R:3
C  4.48593  -4.57996  -0.332771   1.0768     -1.36163    0.357408 
N  3.12246  -4.36789  -0.622886   0.00557878 -2.08009   -2.84188  
C  2.28506  -5.55217  -0.721892   1.37266    -0.628234   1.61096  
C  2.52487  -3.17569  -0.512195  -1.14429     2.90868   -0.588232 
C  1.73576  -2.87289   0.578991  -1.18938    -0.63466    1.09472  
C  1.15113  -1.64073   0.752798  -0.262805   -0.335919  -0.917529 
C  1.22989  -0.626538 -0.236221  -0.614095   -0.768516   2.86801  
C  0.512715  0.495627  0.519286   0.195185    1.35052   -3.49649  
C  1.07193   1.72872   0.579467  -0.700263   -0.743828  -0.702618 
C  0.304046  2.94483   0.578116   0.436114    1.13102    1.00396  
C -1.05018   3.03984   0.961474   0.43606    -0.0413617 -0.179259 
C -1.7158    4.24287   0.909268  -0.449513   -0.0366075  0.1983   
C -1.02933   5.39762   0.571094  -0.291374   -0.0487592 -0.295181 
N -1.75207   6.63141   0.496685  -0.367018    1.46493   -0.83387  
O -1.47262   7.54533   1.24956    0.219351   -0.58584    0.158173 
O -2.56681   6.76293  -0.409009   0.269737   -0.644189   0.540508 
C  0.302396  5.3477    0.203394   0.445031   -0.65063    0.043587 
C  0.985385  4.14567   0.221652  -0.302842   -0.682169   0.461801 
C  1.94686  -0.945908 -1.41196   -1.09487     0.783563   1.30375  
C  2.52207  -2.18455  -1.52992    1.30886    -0.578068   0.499212 
H  5.07367  -3.71502  -0.488371   0.4041      1.13302   -0.314637 
H  4.52183  -4.79401   0.73009    0.573478   -0.33291    0.71955  
H  5.07002  -5.42757  -0.846296  -1.35602     0.912602   0.220018 
H  1.42546  -5.6017   -1.3817     0.156381    0.708632   0.0168136
H  2.03169  -5.7459    0.326479  -0.897617   -0.588252  -0.0281737
H  2.98604  -6.35138  -0.977577  -0.277844   -0.158043  -0.31952  
H  1.4224   -3.65493   1.28442    0.650801    0.262806  -0.113314 
H  0.493516 -1.46745   1.60659    0.420668   -0.148618  -0.150763 
H -0.594058  0.48449   0.584265   0.93143    -0.666964   0.180931 
H  2.10703   1.81526   0.328215   0.475984    0.141098   0.066199 
H -1.59709   2.18842   1.3374     0.140692   -0.105045  -0.150819 
H -2.77778   4.29297   1.16621    0.449143    0.038036  -0.0452043
H  0.86511   6.18449  -0.127028   0.00123687  0.840847   0.011303 
H  2.07341   4.14924   0.0438742 -0.814881   -0.178676  -0.0990446
H  1.97639  -0.303742 -2.26506   -0.011677    0.517892  -0.132696 
H  3.15945  -2.34758  -2.38905   -0.1948     -0.19463   -0.14596  
36
Energy=-232.396393689 Properties=species:S:1:pos:R:3:forces:R:3
C  2.8549    -5.29701    0.633915 -1.3814    -1.39071   -1.76049  
N  2.38631   -4.38905    1.6066   -0.108636  -2.71389    0.341594 
C  2.81615   -4.73198    2.94717  -0.183777   1.90487    0.341486 
C  1.94522   -3.16755    1.284    -1.50856    2.68559   -0.325249 
C  2.75739   -2.05924    1.41488   1.02316    0.909676   0.958301 
C  2.35703   -0.797849   1.0423   -0.705905   0.193515   0.0721171
C  1.03662   -0.530451   0.597373  2.05275   -0.439649   0.420973 
C  0.878103   0.893158   0.340896 -2.62037    0.62271   -0.657189 
C  1.38823    1.68533   -0.633323 -0.542999  -1.22432    0.543729 
C  0.761586   2.8926    -1.09906   0.476152   0.912969  -0.377088 
C  0.0247361  3.7708    -0.27703   0.111216  -0.225767  -0.252549 
C -0.584298   4.88652   -0.803664 -0.108639   0.265586   0.559646 
C -0.395342   5.21175   -2.13692  -0.833743   0.0418662 -0.472063 
N -1.08421    6.33436   -2.69664   0.317996   0.984848  -0.416515 
O -1.86324    6.95364   -1.9968   -0.0917089 -0.313547   0.257405 
O -0.813403   6.68975   -3.83757   0.0260746 -0.592357   0.342764 
C  0.332426   4.384     -2.97141   0.569206  -0.976511   0.242815 
C  0.931051   3.24257   -2.47095   0.264239  -0.0104333  0.75979  
C  0.151071  -1.63139    0.5513    0.813714   1.27173    0.427619 
C  0.604097  -2.87114    0.921174  0.710521  -1.22364   -0.794908 
H  3.90218   -5.29293    0.48915   1.50956    0.317979  -0.1232   
H  2.60009   -6.27063    1.03879  -0.0270406 -0.663468  -0.279766 
H  2.41213   -5.2698    -0.427467  0.1577     0.504007   1.6008   
H  3.19001   -5.73582    3.11822  -0.302613   0.077945  -0.402871 
H  1.96445   -4.47742    3.58797   0.0332065 -0.507588   0.274845 
H  3.5844    -4.00561    3.22586   0.501764  -0.206684   0.36971  
H  3.70965   -2.11745    1.96006  -0.187821  -0.262051  -0.61896  
H  3.01733    0.0541699  1.21411  -0.121594  -0.331341  -0.229316 
H -0.0280388  1.29441    0.838082  0.463539  -0.0557947 -0.0973232
H  2.13544    1.26548   -1.27164   0.488561  -0.0848489 -0.245704 
H -0.0585053  3.61895    0.788496  0.018591  -0.296576  -0.0632745
H -1.19       5.53383   -0.16302   0.288841  -0.162068  -0.332137 
H  0.459152   4.54366   -4.0128   -0.0966966  0.613405  -0.571746 
H  1.60563    2.66536   -3.12455  -0.643187   0.156664   0.500453 
H -0.89104   -1.52835    0.340548 -0.317772   0.29703   -0.281118 
H -0.0665198 -3.70483    0.75937  -0.0443283 -0.0791496  0.287416 
36
Energy=-233.943087327 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86493    0.402984   -0.951923  0.249447   -0.299128    -0.0533134
N  6.04423    0.811572    0.159515  0.58609     0.0760188    0.41873  
C  6.75764    1.04272     1.39217   0.173774   -0.142741     0.0866564
C  4.7238     0.511262    0.199501 -1.4775     -0.447288     0.609619 
C  3.9213     0.59012    -0.95767   0.423944   -0.0892722    0.38015  
C  2.5823     0.328459   -0.926028 -0.820971    0.112995    -0.235228 
C  1.89329    0.0224753   0.26153   1.01894     0.0728264   -0.119078 
C  0.497064  -0.180345    0.369147 -0.67102    -0.224493    -0.0462504
C -0.424561  -0.124384   -0.609587 -0.136833    0.185778    -0.180495 
C -1.85155   -0.294181   -0.467909 -0.214391   -0.700258    -0.19701  
C -2.45208   -0.880279    0.675257  0.0524937   0.586679    -0.636323 
C -3.81486   -1.03899     0.733713  0.465569   -0.204644     0.189908 
C -4.5836    -0.660716   -0.344731 -1.20407     0.000139873  0.0927409
N -6.01366   -0.770301   -0.205464 -0.201512    0.141201    -0.646652 
O -6.46669   -1.15555     0.853537  0.0709667  -0.0450923    0.110406 
O -6.70997   -0.461055   -1.16483   0.349966   -0.0825817    0.280647 
C -4.03625   -0.154037   -1.51091  -0.424666    0.201296    -0.393652 
C -2.68348   -0.00653303 -1.5862    0.787113    0.106214     0.848459 
C  2.68232   -0.0859472   1.41963   0.2516      0.223198    -0.348121 
C  4.03844    0.133378    1.40138   0.245062    0.23691     -1.12126  
H  7.8465     0.0966365  -0.556858 -0.2526      0.128456    -0.249359 
H  7.01123    1.18372    -1.69865   0.015148    0.195774     0.0707117
H  6.4206    -0.458162   -1.45766  -0.00282653  0.00914776   0.0050637
H  6.05812    1.29053     2.16582  -0.364364    0.0850656    0.401584 
H  7.33719    0.161634    1.72338  -0.0596651   0.265384    -0.166835 
H  7.40594    1.91688     1.32525   0.269335   -0.126961    -0.36559  
H  4.35951    0.890104   -1.88625   0.251155    0.0203947   -0.286853 
H  2.01957    0.420838   -1.85789   0.188645   -0.0517496    0.320092 
H  0.153381  -0.41436     1.35406  -0.106987   -0.0364621    0.535053 
H -0.0670202  0.109046   -1.59977  -0.178359    0.0821779   -0.206252 
H -1.87521   -1.17016     1.52374   0.379057   -0.0917574    0.221219 
H -4.30025   -1.48762     1.58335  -0.00307507  0.0329965    0.140696 
H -4.69678    0.134307   -2.32623   0.174707   -0.141187     0.17959  
H -2.22187    0.404116   -2.46099   0.0848179   0.0661559   -0.285555 
H  2.20389   -0.329616    2.3484   -0.0723678  -0.137171     0.245445 
H  4.59781   -0.0318326   2.29339   0.153369   -0.00802274   0.401052 
36
Energy=-232.666382745 Properties=species:S:1:pos:R:3:forces:R:3
C  3.51085   -5.38753  -0.925581  -0.049148    0.319736   -0.581665 
N  2.7137    -4.6392    0.012848   0.225523   -0.92087     0.715514 
C  1.88928   -5.44957   0.876256  -0.190145   -0.173939   -0.174042 
C  2.36396   -3.35132  -0.22028   -0.887085    1.50605    -0.232218 
C  3.27766   -2.43684  -0.784335  -0.63406    -0.544473    0.16953  
C  2.95355   -1.12718  -0.989584  -0.274685    1.84979    -0.164566 
C  1.71758   -0.578162 -0.602778  -1.38471    -1.18026     2.5491   
C  1.1499     0.75684  -0.401141   1.60918     1.74396    -1.94733  
C  0.606886   1.55018   0.540241  -0.149099   -1.149       1.79021  
C  0.226068   2.95874   0.602464  -0.399808    0.0144879  -2.43823  
C -0.727833   3.58636   1.44338    1.04096    -0.727621   -0.43831  
C -1.08604    4.89386   1.2245    -0.1377     -0.23152     0.0303167
C -0.539707   5.57199   0.157378  -0.0431759   1.01234    -0.131485 
N -0.872346   6.96672   0.013494  -0.680704    0.318564   -0.0837019
O -0.0391296  7.72787  -0.435438   0.119338   -0.292769   -0.0605661
O -1.9972     7.31846   0.347907   0.50093    -0.296292    0.0188832
C  0.337417   4.97888  -0.734335   0.374397    0.599077   -0.321138 
C  0.688143   3.67694  -0.536007  -0.0775965  -0.0305077   0.950266 
C  0.785597  -1.48128  -0.0630695  0.649368   -1.02282     0.165397 
C  1.0777    -2.81201   0.113948   1.04968    -0.516714   -0.534563 
H  2.83637   -5.8259   -1.67812    0.216074   -0.15388    -0.0267593
H  4.10229   -6.18366  -0.47289   -0.202855    0.10276     0.271069 
H  4.20176   -4.71586  -1.44159   -0.118114   -0.19095     0.0364757
H  1.51153   -4.84572   1.67747   -0.296928    0.47445     0.369871 
H  1.02741   -5.89993   0.350641   0.283107   -0.0490581   0.0745687
H  2.47321   -6.22378   1.3748     0.153628   -0.162905   -0.397432 
H  4.26508   -2.76231  -1.03601    0.273629   -0.0477601  -0.129064 
H  3.71468   -0.471816 -1.4194    -0.214393   -0.0854533   0.164666 
H  1.34781    1.19373  -1.3566    -0.0757749   1.24816    -0.776938 
H  0.414406   1.10068   1.50133   -0.00946065 -0.535039    0.420941 
H -1.15423    3.08146   2.28005   -0.0845553  -0.438372    0.311856 
H -1.81288    5.39605   1.83952   -0.0152632   0.00590535  0.149092 
H  0.741566   5.56936  -1.55421   -0.151975   -0.149465    0.150579 
H  1.38236    3.18781  -1.18852    0.0801895   0.012262   -0.19747  
H -0.176324  -1.11221   0.23591   -0.222072   -0.0149154   0.0533158
H  0.310135  -3.46492   0.460961  -0.276691   -0.292982    0.243823 
36
Energy=-232.572194969 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91989  -1.36987   -0.514657   -0.236047   0.140605    0.600037 
N  5.77825  -1.19798   -1.37686     0.166193  -0.154426   -1.06887  
C  6.06916  -0.721892  -2.70794     0.0922715  0.367343   -0.115337 
C  4.53498  -0.989472  -0.880762   -1.61308    0.579008    0.47541  
C  4.07132  -1.6953     0.248881    0.229982   0.447786   -0.661434 
C  2.80849  -1.52512    0.737442   -1.99454   -0.130974    0.550019 
C  1.86008  -0.687258   0.123305    0.46961    2.57738    -2.04479  
C  0.468365 -0.236822   0.271018   -0.683395  -2.02783     2.66728  
C -0.300371  0.864218   0.186163    1.7637     0.249062   -0.135189 
C -1.63873   1.11939    0.677528   -1.33297   -1.47165    -0.192459 
C -2.07593   0.658764   1.94546     0.258268   0.444495   -0.956593 
C -3.38993   0.804508   2.31685     0.0828253 -0.00958997  0.134421 
C -4.28225   1.36431    1.42946    -0.807192   0.273297    0.197976 
N -5.63333   1.57567    1.88391    -0.516262   0.142318    0.565438 
O -6.55311   1.25142    1.16002     0.250983   0.0958426  -0.212514 
O -5.78998   2.0651     2.99601     0.35992   -0.341606   -0.553441 
C -3.91821   1.75971    0.15376    -0.65671    0.245407   -0.109046 
C -2.62002   1.60558   -0.231383    1.31928    0.0755565   0.774696 
C  2.31368   0.0436319 -0.988249    1.51002   -0.397512   -0.253621 
C  3.5937   -0.0825401 -1.4711      0.79686   -0.774696    0.528361 
H  7.10184  -0.417295   0.00774397  0.258167  -0.140168    0.0406342
H  7.83186  -1.67121   -1.03047    -0.305387   0.0651198  -0.262514 
H  6.69962  -2.13124    0.238045    0.103679   0.083491   -0.075292 
H  6.72766  -1.42129   -3.18386     0.326538  -0.67938    -0.360499 
H  5.17798  -0.598474  -3.35018     0.46291   -0.159299    0.572568 
H  6.64081   0.206007  -2.67412    -0.162382   0.469452   -0.0382986
H  4.71033  -2.40764    0.726922    0.178017  -0.134146    0.21345  
H  2.51204  -2.11386    1.60869     0.0159308  0.211184   -0.163294 
H  0.024422 -1.11416    0.690706   -1.38581   -0.45881     0.635121 
H  0.155902  1.74259   -0.241716    0.118623   0.358799   -0.237226 
H -1.39867   0.232054   2.64972     0.477195  -0.188119    0.0881654
H -3.75477   0.458099   3.26851     0.0644617  0.04704     0.165486 
H -4.66757   2.2028    -0.499183    0.183649  -0.202327    0.0938062
H -2.29183   1.92071   -1.20089     0.0368837  0.0358636  -0.309402 
H  1.63025   0.705803  -1.48357     0.0653758  0.159929   -0.147335 
H  3.90531   0.547773  -2.27202     0.102434   0.201551   -0.405714 
36
Energy=-232.724465729 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0968559   2.72533   5.08852  -0.122486   0.436032    0.0740983
N  1.1765      2.58495   4.14488   0.696241   0.245116    0.436785 
C  2.25873     3.53377   4.25402   0.0158772  0.204739   -0.0730205
C  0.984484    1.96615   2.95512  -0.0230716 -0.607822   -1.97001  
C  0.192855    0.803072  2.85597   0.289914   0.935867    0.223638 
C  0.0212627   0.146123  1.67218   0.0925224 -0.981514   -1.36366  
C  0.662623    0.537831  0.483114  1.82561    0.761259    1.77972  
C  0.870821   -0.165981 -0.759862 -1.13725   -1.74179    -1.2836   
C  1.63788    -1.18447  -1.1897   -0.956388   0.743432    2.10908  
C  1.50216    -1.94819  -2.41554   0.727519  -0.367386   -1.71389  
C  0.764128   -3.13858  -2.63748   0.57974    1.40282     0.488874 
C  0.76312    -3.72853  -3.87753   0.0972652 -0.0774653  -0.0660278
C  1.51786    -3.17407  -4.88749  -0.132861  -0.0833821  -0.546305 
N  1.41718    -3.77571  -6.19303   0.631052  -0.561223   -1.02752  
O  0.373562   -3.67307  -6.80579   0.0970615  0.0643538   0.475188 
O  2.40018    -4.36337  -6.62801  -0.471107   0.494265    0.458596 
C  2.31291    -2.05674  -4.69836   0.198071  -0.19318    -0.858485 
C  2.33387    -1.47183  -3.46758  -0.978732  -0.187411    0.958864 
C  1.43439     1.71011   0.558243 -0.326172  -0.18536     0.568186 
C  1.58665     2.40916   1.73112  -0.779217  -0.346808    1.14323  
H  0.270427    3.64531   5.66896  -0.207973  -0.384075   -0.0820014
H  0.00450617  1.88437   5.77614   0.174372  -0.104859    0.0590475
H -0.857414    2.83057   4.56597  -0.0371176  0.00168879 -0.0195059
H  2.30203     3.87487   5.26942   0.234752  -0.0182889   0.692851 
H  3.25044     3.1249    3.98714  -0.631808  -0.0226647  -0.0682086
H  2.05464     4.43528   3.67562   0.149552   0.162294   -0.396179 
H -0.267799    0.399969  3.73323  -0.221938  -0.012014    0.290769 
H -0.595442   -0.755675  1.67085   0.215438   0.206209   -0.095659 
H  0.0973079   0.175825 -1.41391  -0.478895  -0.0232519  -1.04448  
H  2.41287    -1.5238   -0.52109   0.209366  -0.24279     0.176563 
H  0.166139   -3.57717  -1.87146  -0.180908  -0.00149774  0.491616 
H  0.220067   -4.63652  -4.07601  -0.186234  -0.026418    0.0826359
H  2.88092    -1.66068  -5.53782  -0.0533216 -0.101372    0.248566 
H  2.91666    -0.591955 -3.28556   0.190457   0.201845    0.0130987
H  1.93361     2.05618  -0.326009  0.135144   0.116713   -0.214941 
H  2.12423     3.32928   1.71493   0.365517   0.293939    0.0520987
36
Energy=-232.479997729 Properties=species:S:1:pos:R:3:forces:R:3
C  7.07862  -0.887582   0.059352  -0.0489407  -0.301865   0.353346 
N  6.10012   0.169918   0.0511336  0.552297    0.295692   0.360988 
C  6.54789   1.43689    0.577071   0.243226    0.101599   0.362213 
C  4.77274  -0.100894   0.0549717 -1.82883     0.0420251  0.372974 
C  4.2402   -1.15609   -0.71459    0.377768    0.522579   0.597773 
C  2.90126  -1.41732   -0.751777  -1.93846    -0.30075   -0.269829 
C  1.95129  -0.625661  -0.0813438  0.563694    3.18026    0.518975 
C  0.498261 -0.416435  -0.0841352 -1.28873    -2.56708   -1.05054  
C -0.450618  0.53528   -0.149804   2.19565     0.636962   0.566091 
C -1.90395   0.498306  -0.141869  -1.1129     -2.1419    -0.157093 
C -2.68065   0.323816   1.0317     0.61651     0.372942  -1.01112  
C -4.03348   0.107528   0.937766   0.114869   -0.0577248  0.168589 
C -4.61675   0.0218341 -0.307039  -0.914898    0.0484476 -0.193224 
N -6.04984  -0.118115  -0.364322  -0.467372   -0.454825   0.38832  
O -6.62422   0.12323   -1.40691    0.269118    0.0360118 -0.0125098
O -6.62417  -0.487936   0.652653   0.348803    0.243757  -0.425754 
C -3.88824   0.11063   -1.48078   -0.595272    0.186671  -0.41589  
C -2.54244   0.309778  -1.39973    0.802346    0.636497   1.0034   
C  2.4669    0.414194   0.71134    1.36644    -0.0132768 -0.215723 
C  3.8145    0.668208   0.794764   0.711413   -0.883238  -0.554545 
H  7.72155  -0.754113   0.94379   -0.0168528  -0.18685   -0.250399 
H  7.70432  -0.914635  -0.83302    0.0194487   0.207484  -0.112442 
H  6.58373  -1.85843    0.144858   0.0401789   0.0864107  0.0203233
H  6.56024   2.16232   -0.212159  -0.242439    0.61511   -0.577233 
H  5.91175   1.82788    1.39215    0.550226   -0.279046  -0.27223  
H  7.58621   1.37772    0.904657  -0.106989   -0.180381   0.268857 
H  4.89287  -1.75727   -1.312      0.224947   -0.219824  -0.125706 
H  2.55708  -2.2429    -1.37909    0.00285679  0.239986   0.127433 
H  0.173074 -1.43485   -0.0895457 -1.43174    -0.835807  -0.0735545
H -0.11185   1.55901   -0.147124   0.322229    0.498373  -0.14802  
H -2.24935   0.396599   2.00404    0.426641    0.0264902  0.303388 
H -4.64919  -0.036853   1.80886   -0.0301849   0.0830184  0.122525 
H -4.40749   0.0428297 -2.43471    0.144163   -0.0692756  0.229751 
H -1.94582   0.408202  -2.28365    0.167087   -0.0934277 -0.249337 
H  1.78209   1.03842    1.25196   -0.0339957   0.135414   0.177377 
H  4.1546    1.4232     1.46573   -0.00231541  0.389541   0.172829 
36
Energy=-232.589757069 Properties=species:S:1:pos:R:3:forces:R:3
C  4.51526  -2.49939    4.17045   0.481801  -0.326277   0.200585 
N  4.62532  -2.13214    2.78151   0.439833  -0.22642    0.192789 
C  5.94988  -1.77982    2.33052   0.152826   0.321453   0.277795 
C  3.55224  -1.64488    2.1134   -1.0125     1.01761   -1.04594  
C  2.26532  -2.1907     2.30097   0.61702    0.372041  -0.154616 
C  1.18127  -1.73701    1.60715  -1.61137    0.258305  -1.15138  
C  1.27186  -0.741983   0.61701   2.31294    2.47711   -1.11307  
C  0.457006 -0.0331834 -0.385782 -2.75715   -2.07143    1.05302  
C  0.403917  1.07896   -1.14127   1.80596    1.02363   -0.310821 
C -0.580581  1.63317   -2.06666  -1.48321   -1.03904    1.25379  
C -0.599283  2.88988   -2.72339   0.378574  -1.12473    0.482451 
C -1.71073   3.28405   -3.42702   0.276905   0.101493   0.277409 
C -2.8173    2.46432   -3.45225  -0.87431    0.275422  -0.678311 
N -3.92944   2.88175   -4.26797  -0.473313  -0.481558  -0.0350148
O -3.99565   4.04582   -4.60809   0.144972   0.0826072  0.0235732
O -4.75608   2.03667   -4.58947   0.402642   0.237071   0.265502 
C -2.87323   1.26392   -2.7651   -0.544445  -0.431872  -0.237743 
C -1.7816    0.869792  -2.05067   0.51395    0.433892  -0.645999 
C  2.54235  -0.168834   0.43577   1.23788   -0.734152   1.08043  
C  3.63838  -0.58298    1.1532   -0.0639325 -0.862287   0.745566 
H  5.3451   -3.18807    4.39512  -0.340734   0.10695    0.0736513
H  3.57284  -2.98479    4.42501   0.151866   0.0430966 -0.225517 
H  4.61964  -1.62291    4.81517   0.0285086  0.124411   0.117605 
H  6.06815  -2.0755     1.30687  -0.133549  -0.0223322 -0.771104 
H  6.15984  -0.696836   2.40098   0.0595087 -0.331899   0.200026 
H  6.71269  -2.34717    2.86451  -0.166093   0.16798    0.318822 
H  2.12922  -3.00289    2.98369  -0.0972491 -0.176414   0.219415 
H  0.216436 -2.21428    1.79388   0.174732   0.17101   -0.0559019
H -0.402205 -0.669337  -0.387848 -1.34134   -0.182731  -0.632368 
H  1.27692   1.7119    -1.13479   0.430741   0.341386   0.190007 
H  0.250568  3.53369   -2.72374   0.512431   0.143774   0.147948 
H -1.75944   4.23488   -3.92931   0.103697   0.0567946 -0.0961659
H -3.77353   0.656112  -2.83      0.172333   0.19769    0.0703964
H -1.77479  -0.0630686 -1.52466  -0.193578  -0.0934692  0.0592421
H  2.65944   0.603115  -0.299945  0.224262   0.0791153  0.0632686
H  4.56139  -0.0655414  1.02597   0.469394   0.0717653 -0.159332 
36
Energy=-233.420098363 Properties=species:S:1:pos:R:3:forces:R:3
C  4.9004    4.3845   -0.643581 -1.06168      0.113998   -0.364235  
N  4.7361    3.41679   0.411599  1.2272      -0.263896    0.0355016 
C  5.90767   3.2008    1.22605   0.475853    -0.168121    0.00104175
C  3.81428   2.42714   0.333141 -0.72118     -1.53817     0.0298885 
C  2.51915   2.67321  -0.168208  0.617029    -0.00578842  0.170267  
C  1.56728   1.69654  -0.217735 -0.88216     -0.538141   -0.0793174 
C  1.78126   0.397776  0.278319  0.900014     0.734883   -0.375146  
C  0.864256 -0.684515  0.256997 -1.27946     -0.552759    0.100004  
C -0.189817 -0.865449 -0.559483 -0.583003     0.448074   -1.82748   
C -1.19565  -1.91667  -0.678749 -0.034348     0.00485971  1.94438   
C -2.18834  -2.12598  -1.66957   1.02815      0.247392    0.607927  
C -3.13118  -3.11061  -1.50425   0.1201       0.413321   -0.137944  
C -3.12496  -3.86169  -0.349731 -0.718246    -0.919304    0.0608783 
N -4.08128  -4.93562  -0.256835  0.0680299   -0.238244    0.652169  
O -4.86314  -5.09828  -1.17191  -0.000417867  0.0731781  -0.108759  
O -4.05595  -5.6431    0.743008  0.0828314    0.339997   -0.333576  
C -2.22313  -3.64426   0.677748  0.00793157  -0.521905    0.50752   
C -1.29254  -2.65939   0.531381  0.0212471   -0.1702     -0.916598  
C  3.07475   0.128006  0.757487 -0.0858087    0.566907    0.129955  
C  4.05941   1.08589   0.778084 -0.653357     0.957757   -0.455055  
H  4.34859   4.01571  -1.52273   0.229312     0.259659    0.0806206 
H  5.93363   4.58132  -0.930399  0.00269418  -0.29637     0.185627  
H  4.45539   5.33558  -0.339948  0.00920882   0.16138    -0.0529076 
H  5.81198   3.7636    2.13346  -0.196632     0.285612    0.823542  
H  6.07536   2.14194   1.49546   0.0639319    0.774811   -0.234575  
H  6.79579   3.61282   0.746065  0.0828628   -0.295735   -0.215821  
H  2.25635   3.65716  -0.495411  0.00664586   0.339824   -0.146257  
H  0.581256  1.96072  -0.606999  0.277484    -0.155607    0.136819  
H  1.0085   -1.40008   1.03809   0.416799    -0.452628    0.266599  
H -0.324307 -0.140091 -1.34597   0.157153     0.404403   -0.278563  
H -2.2037   -1.56182  -2.57413   0.184066     0.398623   -0.329802  
H -3.90245  -3.2891   -2.23366   0.0254479   -0.0195136  -0.147971  
H -2.26364  -4.27622   1.56273  -0.0652727    0.196189   -0.18114   
H -0.561608 -2.47457   1.292    -0.0702415   -0.04437     0.241988  
H  3.29043  -0.852637  1.13526   0.125981    -0.263649    0.0122979 
H  5.04107   0.807284  1.08564   0.221836    -0.276472    0.198119  
36
Energy=-233.371593229 Properties=species:S:1:pos:R:3:forces:R:3
C  0.970777 -5.25182   2.42155    0.641495    0.45514    0.118772  
N  0.118973 -4.49553   1.53898   -1.07961    -0.521644  -0.295158  
C -0.893288 -5.25898   0.849349  -0.00357336 -0.202678  -0.331156  
C  0.519584 -3.32315   0.990949   0.46704     1.39613   -1.03383   
C  1.24025  -2.37314   1.74419   -0.238052   -0.667799  -0.320314  
C  1.6173   -1.17152   1.21849    0.00442587  1.16183   -0.164303  
C  1.26786  -0.765169 -0.0820558 -0.95252    -1.22993    0.916393  
C  1.44253   0.535951 -0.625421   0.929299    1.57523   -0.212353  
C  1.46154   1.73523  -0.0156556  0.750337   -1.47206    0.702279  
C  1.85911   3.02043  -0.561779  -0.651655    1.4652    -0.586132  
C  3.09034   3.70956  -0.419804  -1.07573    -0.902792  -0.14225   
C  3.26416   4.93926  -1.00582    0.0123555  -0.0565288  0.302451  
C  2.2177    5.51023  -1.69575    0.0528725   0.755409  -0.585255  
N  2.46471   6.75992  -2.36946    0.408651    0.519414   0.160707  
O  1.61212   7.20925  -3.1086    -0.0503608  -0.209226   0.0810709 
O  3.53259   7.31959  -2.15209   -0.476288   -0.332739  -0.103725  
C  0.974452  4.91002  -1.79757   -0.295139    0.499668  -0.475919  
C  0.785621  3.69649  -1.20675    0.949707   -0.709165   0.209146  
C  0.572228 -1.71039  -0.855463   0.25146    -0.0270682  0.464477  
C  0.218965 -2.94154  -0.358508   0.492685   -0.196213   1.19062   
H  1.96086  -5.33956   1.94676   -0.0263428  -0.188112   0.241545  
H  0.603203 -6.24963   2.66206   -0.223621    0.228611  -0.285454  
H  1.0943   -4.70998   3.36278    0.0317177  -0.0839554  0.0462769 
H -1.49347  -5.76555   1.57904   -0.54271    -0.159429   0.603849  
H -1.56481  -4.65262   0.214307   0.527219   -0.201824   0.462633  
H -0.44529  -6.06268   0.264303   0.103914   -0.0155354 -0.498431  
H  1.47874  -2.5788    2.76649    0.162147   -0.165652   0.280882  
H  2.16292  -0.478352  1.86299   -0.137408   -0.141033  -0.265055  
H  1.68516   0.510737 -1.6663     0.013771    0.162673  -0.714574  
H  1.21865   1.74917   1.03487    0.0206067   0.0747663  0.345441  
H  3.91507   3.27995   0.101712   0.216623   -0.403857   0.269591  
H  4.18329   5.49129  -0.909837   0.14333    -0.0532468 -0.0438877 
H  0.189055  5.40762  -2.36303    0.168346   -0.0798095  0.193908  
H -0.153437  3.18713  -1.28217   -0.269217   -0.0809034  0.00966587
H  0.294053 -1.45135  -1.85866   -0.0545671   0.0297819 -0.286228  
H -0.244627 -3.64536  -1.01089   -0.271208   -0.222647  -0.25569   
36
Energy=-232.477444946 Properties=species:S:1:pos:R:3:forces:R:3
C  6.39054   1.07546    2.54884   0.541564    0.48917     0.0448714
N  5.35244   1.84093    1.90647   0.0907876   0.320494   -0.205128 
C  5.15667   3.19343    2.37103  -0.0484976  -0.00952156  0.308034 
C  4.31555   1.21523    1.29928  -1.78376    -0.55763    -0.61561  
C  4.5153    0.052422   0.526465 -0.192183    0.689099    0.406456 
C  3.48747  -0.567338  -0.123044 -1.36721    -0.772049   -1.30575  
C  2.17314  -0.0661731 -0.122904 -1.55282     1.89288     2.23661  
C  0.837006 -0.356875  -0.664879  0.934205   -2.60978    -1.88155  
C -0.468308 -0.327633  -0.339695  0.552105    1.68118     0.93495  
C -1.65009  -0.765304  -1.07109   0.0520372  -1.48456    -0.391553 
C -2.92506  -0.159541  -1.20702   1.41851    -0.31918     0.267015 
C -3.92704  -0.806321  -1.88781   0.0107798   0.0151639   0.0633611
C -3.69091  -2.06319   -2.39928  -0.42319    -0.256737   -0.524816 
N -4.7417   -2.66568   -3.17992  -0.632209   -0.992085   -0.0899577
O -5.1055   -2.1112    -4.19744   0.20796     0.210894    0.324474 
O -5.21869  -3.7203    -2.77853   0.497465    0.547487   -0.0971803
C -2.48764  -2.72558   -2.22704  -0.370306   -0.640933   -0.409264 
C -1.49107  -2.09969   -1.53965  -0.0365267   1.1548     -0.109984 
C  1.95122   1.07728    0.663721  1.35767     0.408042    0.651274 
C  2.96437   1.69259    1.35828   1.20544    -0.364038   -0.0828883
H  7.32876   1.64217    2.43938  -0.07491    -0.29744     0.0657779
H  6.52819   0.077755   2.13146  -0.166986    0.281744   -0.0709859
H  6.18751   0.961202   3.61678  -0.0370468  -0.0180374   0.168834 
H  6.07402   3.52997    2.81205   0.686221    0.272563    0.0426567
H  4.87438   3.90997    1.57808  -0.00259834 -0.635137    0.202509 
H  4.43533   3.23166    3.18781  -0.366601    0.121695    0.0303062
H  5.50145  -0.347271   0.416771  0.25393    -0.174576   -0.0122883
H  3.71658  -1.45722   -0.713962 -0.134221    0.154764    0.163625 
H  1.10459  -0.845257  -1.57747  -0.688883   -0.615966   -1.29169  
H -0.727817  0.170259   0.580932 -0.106694    0.216442    0.41242  
H -3.12415   0.816487  -0.826924  0.129335    0.443469    0.266321 
H -4.90771  -0.377196  -2.00134  -0.01264     0.201143   -0.0457625
H -2.35886  -3.71484   -2.66173  -0.0292373   0.188884    0.198271 
H -0.537028 -2.56722   -1.40474   0.16708    -0.176069    0.0558247
H  0.961941  1.49015    0.705552 -0.0534544   0.151805    0.156722 
H  2.7263    2.51359    1.9948   -0.0251132   0.482015    0.134095 
36
Energy=-232.923972524 Properties=species:S:1:pos:R:3:forces:R:3
C  5.74692   -3.34513   1.17776     -0.339799  -0.751501   0.497755 
N  4.9493    -3.18802  -0.0122296    1.11925   -0.585764  -0.226981 
C  5.64343   -3.45505  -1.24885      0.232218   0.0812331 -0.255331 
C  3.86107   -2.38114  -0.0138366   -1.35047    1.32149   -0.53769  
C  2.96482   -2.36118   1.07501      0.678418  -0.198898  -0.646206 
C  1.8437    -1.58304   1.07223     -1.46801    0.892249  -0.0852403
C  1.46577   -0.794695 -0.029734     2.28657    0.198095  -0.0679194
C  0.420682   0.174136 -0.259515    -2.16236    0.504926   1.24346  
C  0.213133   1.43421   0.164244     1.59698    0.518154  -0.0940666
C -0.919836   2.34204   0.0240475   -1.28557   -0.917845   0.389918 
C -0.970438   3.75922   0.0269104    0.353834  -1.31184   -0.112165 
C -2.1811     4.40633  -0.00928377   0.252804  -0.0104873  0.0773545
C -3.34146    3.66429  -0.00701181  -0.862582   0.479271  -0.205206 
N -4.58372    4.38402  -0.130688    -0.767334  -0.287799   0.337054 
O -4.58676    5.44262  -0.726088     0.274185  -0.0541656  0.067081 
O -5.58619    3.88799   0.369161     0.558998   0.0313622 -0.242795 
C -3.34369    2.28188   0.0653925   -0.765802  -0.106765  -0.0154433
C -2.14825    1.62949   0.117391     0.647814   0.609829  -0.524419 
C  2.36121   -0.782635 -1.11303      0.14891   -0.606976   0.39093  
C  3.51586   -1.52714  -1.11318      0.199368  -0.884141   1.0742   
H  5.21863   -4.06527   1.82252      0.332708   0.146447   0.202521 
H  5.91741   -2.42583   1.73847     -0.175533   0.180235  -0.0783244
H  6.72454   -3.76691   0.930525    -0.228255   0.0530831  0.0295533
H  5.83042   -2.52199  -1.7425       0.60807    0.662575  -0.478371 
H  6.61355   -3.96231  -1.09567     -0.700504   0.135528   0.0258112
H  5.03224   -4.0162   -1.9563      -0.127431  -0.346276   0.23393  
H  3.14484   -2.99147   1.92036      0.14273   -0.134189   0.27136  
H  1.18726   -1.62633   1.94445      0.145666   0.131885  -0.254922 
H -0.3969    -0.324864 -0.734379    -0.687573  -0.0567938 -0.706932 
H  1.04511    1.92964   0.638757     0.442124   0.0386678  0.212616 
H -0.0834952  4.35077   0.0148885    0.536931   0.059781   0.0161929
H -2.25355    5.4803    0.000182163  0.0863102  0.100624  -0.10849  
H -4.29354    1.75097   0.0558344    0.211736   0.139542   0.0910144
H -2.10525    0.55988   0.14981     -0.10439   -0.197036   0.105197 
H  2.12264   -0.186464 -1.97243      0.0314451  0.21655   -0.196521 
H  4.19285   -1.42542  -1.93001      0.138539  -0.0510504 -0.428931 
36
Energy=-233.204341872 Properties=species:S:1:pos:R:3:forces:R:3
C  2.70595   -0.702649   -4.07321  -0.662388   0.489089     0.250906 
N  1.30338   -0.289697   -4.20714   1.99859   -0.291753    -2.33295  
C  0.772153   0.00337393 -5.52152   0.198319  -0.605801    -0.190935 
C  0.513543  -0.266242   -3.09853  -1.56464   -0.371276     1.68847  
C  0.575928   0.81127    -2.18986  -0.36221   -0.429071    -0.041351 
C -0.161976   0.811262   -1.02499  -0.219221   0.242374     0.145392 
C -1.08861   -0.196921   -0.754969  0.442184   0.000393319  0.207138 
C -1.90327   -0.195004    0.430329 -0.200013   0.408103     0.412504 
C -1.887      0.723821    1.42615  -0.509505  -1.22144     -0.195285 
C -2.6818     0.608456    2.634     0.629609   0.345164    -0.177707 
C -3.82348   -0.181819    2.75985  -0.223547  -0.00815626   0.172491 
C -4.45381   -0.319429    3.97776   0.0508983  0.223814    -0.314713 
C -3.99429    0.371679    5.08171   0.484392   0.346897     0.437824 
N -4.68079    0.262388    6.34857   0.344015   0.132072    -0.196074 
O -5.75109   -0.299182    6.33538  -0.448863  -0.262759     0.0520062
O -4.16795    0.734278    7.3453    0.11808    0.024437    -0.289935 
C -2.87451    1.19385     4.96667   0.199035  -0.180515    -0.579813 
C -2.20838    1.31145     3.7522   -0.527915   0.072883     0.78002  
C -1.14395   -1.27433    -1.63293  -0.0998177 -0.48225     -0.579198 
C -0.386744  -1.33511    -2.78566   0.986505   0.792754    -0.026755 
H  2.72774   -1.74018    -3.74401   0.258616  -0.244657    -0.0405237
H  3.07271   -0.0710436  -3.27725   0.749236   0.0236046    0.329872 
H  3.34656   -0.577112   -4.96731  -0.815508   0.0476927    0.393463 
H  1.45297   -0.21988    -6.39514  -0.562412   0.0550467    1.28478  
H -0.15732   -0.533902   -5.63247  -0.405529  -0.460781    -0.418169 
H  0.504218   1.03918    -5.54566  -0.041079   0.990451    -0.300007 
H  1.13637    1.69464    -2.4184    0.531555   0.024847    -0.135307 
H -0.0784889  1.60349    -0.281977  0.12071   -0.00254821  -0.512132 
H -2.59921   -1.0183      0.50675  -0.056268  -0.0331988   -0.0247355
H -1.15148    1.48688     1.4564    0.36223    0.567638    -0.127218 
H -4.27114   -0.654282    1.90342   0.144053  -0.133626    -0.123915 
H -5.32103   -0.921796    4.08865  -0.534813  -0.400915    -0.0178739
H -2.53677    1.70343     5.8373    0.198968   0.351958     0.421573 
H -1.34838    1.97887     3.6856   -0.272292  -0.339233    -0.0507769
H -1.78953   -2.10897    -1.40029  -0.113859  -0.0239441    0.0190408
H -0.366322  -2.23171    -3.40354  -0.197115   0.352703     0.0799011
36
Energy=-232.181460469 Properties=species:S:1:pos:R:3:forces:R:3
C -6.39677    1.51733   1.85273    -0.463662  -1.26105    -0.533079  
N -5.97681    0.412492  0.980207   -0.350928   0.62915     0.0770892 
C -6.90691   -0.401826  0.224999    0.0247305  0.342787   -0.128081  
C -4.63833    0.225122  0.81665     2.64944   -0.165015   -0.783803  
C -3.88015   -0.45763   1.79113     0.101209   0.083313   -0.701611  
C -2.51228   -0.587452  1.67488     0.813666  -0.355063   -0.161059  
C -1.83837   -0.153472  0.532292    0.138097   1.83526    -0.382116  
C -0.401947  -0.131519  0.327409    0.737864  -0.786663    0.26477   
C  0.369528   0.39773  -0.652838   -1.1       -2.37932    -1.39212   
C  1.7132    -0.107432 -1.05566     0.0653482  1.3764      2.31874   
C  2.28977   -0.706556 -2.17476    -0.771869   0.183365    0.127229  
C  3.65789   -0.838814 -2.27628    -0.175974  -0.192069    0.441259  
C  4.47576   -0.429497 -1.24137    -0.0658256 -0.089643    0.208061  
N  5.90515   -0.620963 -1.33403    -0.0510728  0.00636295 -0.108959  
O  6.58778    0.243093 -0.835541    0.280944   0.263505    0.297452  
O  6.34853   -1.60386  -1.8966     -0.499453   0.193277    0.0194731 
C  3.91453    0.140192 -0.0996244  -0.230236   0.0358646  -0.196842  
C  2.53862    0.312702 -0.00167388  1.78      -0.47163    -0.0266012 
C -2.57183    0.539131 -0.425315   -1.02457    0.296669   -0.578574  
C -3.93497    0.732161 -0.323116   -0.42834   -0.209652    1.09236   
H -5.7118     1.59335   2.69555     0.047019   0.0403497  -0.133661  
H -7.35151    1.15417   2.20426    -0.50853    0.429749    0.500744  
H -6.53097    2.51167   1.38491     0.239728  -0.467337   -0.152981  
H -6.50611   -1.00538  -0.641981    0.0537294  0.895261    1.17046   
H -7.4063    -1.05231   0.926694   -0.190992  -0.777698    0.197372  
H -7.66588    0.261354 -0.134746   -0.668949   0.37115    -0.714611  
H -4.35576   -0.963008  2.60664    -0.329947   0.226076    0.351645  
H -1.90326   -1.05489   2.4477     -0.342881  -0.0355012  -0.0252386 
H  0.0770958 -0.738907  1.08211     0.501261  -0.184973    0.0322914 
H -0.0627075  0.906872 -1.47631    -0.658604   0.659244   -0.444879  
H  1.68234   -1.12962  -2.95524    -0.234958   0.201903   -0.163038  
H  4.11029   -1.28866  -3.12492     0.149682  -0.309865   -0.56692   
H  4.57086    0.457238  0.675274    0.332204   0.152119    0.490864  
H  2.12517    0.740887  0.912226    0.1487    -0.108463   -0.467115  
H -2.05771    0.961583 -1.27663    -0.0842799 -0.0495937  -0.00782294
H -4.47195    1.36549  -1.02784     0.117442  -0.378264    0.0793048 
36
Energy=-232.877042369 Properties=species:S:1:pos:R:3:forces:R:3
C  3.58777  -1.61666   2.5122    -0.962432   -0.0905082  0.372187  
N  2.24154  -1.61952   3.09835    0.941797   -0.592795   0.920961  
C  2.0133   -2.04525   4.46405    0.0166634   0.311859   0.0307112 
C  1.19813  -1.15051   2.3603    -1.83764     1.18696   -1.24639   
C  0.603156 -1.9496    1.36127   -0.173095    0.495186   0.27893   
C -0.402969 -1.45998   0.555408  -0.303587    0.0223258 -0.192336  
C -0.954588 -0.196493  0.772955   0.857154   -0.359271  -0.431692  
C -1.99971   0.31455  -0.0750133 -0.474324    0.0375013 -0.508991  
C -2.17043   0.159248 -1.41027   -0.175824    1.38786    1.87919   
C -3.22141   0.880896 -2.1108     0.307012   -1.00389   -0.684836  
C -4.02293   1.91622  -1.63177   -0.025638   -0.191575   0.0691565 
C -4.94875   2.5264   -2.45036    0.0826308  -0.211915  -0.0834392 
C -5.13521   2.08063  -3.74419    0.164594   -0.608682  -0.268261  
N -6.14228   2.68597  -4.5854    -0.247756   -0.0698008 -0.172823  
O -6.00601   3.86418  -4.81845    0.0429107   0.364609   0.0779931 
O -7.05811   2.00636  -5.00796    0.515546   -0.105247   0.224733  
C -4.36691   1.02358  -4.22944    0.131806    0.0192359  0.439416  
C -3.40417   0.424766 -3.42505   -0.7318      0.542629  -0.598939  
C -0.362664  0.607902  1.74107    0.00301893  0.281494   0.63816   
C  0.678142  0.17216   2.53649    0.62179    -1.07379   -0.452944  
H  4.06362  -0.67466   2.77962    0.413697    0.0880612  0.0229088 
H  3.3966   -1.62728   1.44902    0.326721   -0.0272426 -0.377299  
H  4.25175  -2.46259   2.77506   -0.663003    0.309124   0.121337  
H  1.07702  -1.68643   4.98482    0.925597   -0.18843   -1.05828   
H  2.05078  -3.12383   4.47596   -0.38987    -0.692015   0.229439  
H  2.86691  -1.72679   5.02547    0.486776    0.407902   0.771288  
H  0.860941 -2.98347   1.2548     0.504906   -0.199943  -0.0613021 
H -0.829649 -2.04012  -0.26193    0.15486    -0.115519   0.351404  
H -2.7454    0.872307  0.473474  -0.093801    0.160917  -0.0345111 
H -1.41688  -0.281543 -2.01195    0.288102   -0.58136   -0.297086  
H -3.97931   2.22364  -0.601869   0.219227    0.111925   0.0567261 
H -5.56209   3.31899  -2.09989   -0.302176    0.501394   0.342964  
H -4.5245    0.710798 -5.23397   -0.0699608  -0.310766  -0.51144   
H -2.83293  -0.41462  -3.8233    -0.127756    0.39103    0.207646  
H -0.714237  1.62164   1.86852   -0.101927    0.0606632  0.00762917
H  1.19569   0.849881  3.21394   -0.324214   -0.257926  -0.0622113 
36
Energy=-232.301348999 Properties=species:S:1:pos:R:3:forces:R:3
C -3.3892      5.17983   1.05107   0.716705    0.617842  -0.640732 
N -2.20358     4.82302   0.25914  -1.33015     0.661181   0.201188 
C -1.42855     5.81695  -0.453208 -0.500237    0.372572   0.542205 
C -1.8412      3.51076   0.266587  1.19857    -2.33555    0.0106085
C -2.51994     2.56942  -0.535771  0.530861   -0.0107692  0.356214 
C -2.21378     1.22604  -0.480522  0.266872   -0.530244  -0.320414 
C -1.14202     0.758505  0.281546  0.0895888   0.348199   0.0176264
C -0.720989   -0.616973  0.332198 -0.219073   -1.22141   -0.674766 
C -0.831917   -1.51465  -0.676783 -2.47714    -1.05531   -0.381886 
C -0.857056   -3.01024  -0.64158   2.33071     1.71246    1.72442  
C -1.29315    -4.01308  -1.50641  -0.189841    0.578825  -0.0646172
C -0.854636   -5.31117  -1.3574   -0.198455    0.249231   0.31768  
C -0.0187808  -5.64802  -0.310799  0.37948     0.0817632  0.568943 
N  0.404124   -7.01734  -0.125577  0.049463    0.339503   0.112732 
O  0.241884   -7.76222  -1.0636   -0.0902579  -0.363696  -0.368326 
O  0.887308   -7.3528    0.938925 -0.0908219   0.335862  -0.104444 
C  0.399957   -4.66497   0.58439  -0.297691    0.431472  -0.0518159
C -0.00598167 -3.34532   0.422426  0.414204   -2.09071    0.482466 
C -0.479008    1.67385   1.09224   0.259039    0.610751   0.43505  
C -0.786694    3.01962   1.10185  -1.16909     0.300341  -0.462827 
H -4.18974     5.44439   0.362262 -0.423736    0.0148954  0.0871252
H -3.04036     6.07326   1.54815  -0.48396     0.490964   0.599997 
H -3.76301     4.46114   1.8056    0.688431    0.0982215 -0.743399 
H -1.99153     6.72503  -0.820626  0.257996   -1.13894    0.573027 
H -0.622666    6.1216    0.196902  0.474518    0.732679   0.309195 
H -0.954684    5.34126  -1.28653   0.057006   -0.294508  -0.712828 
H -3.23597     2.88213  -1.26801  -0.441765    0.299863   0.106055 
H -2.76941     0.477796 -1.04449   0.0335158   0.387428  -0.0445904
H -0.306846   -0.953817  1.27188   0.00407226  0.324705   0.112261 
H -1.33097    -1.26696  -1.57887  -0.154112    1.14925   -0.86782  
H -2.02265    -3.81118  -2.27073   0.0537813   0.240106  -0.248565 
H -1.17498    -6.0835   -2.0117   -0.262398   -0.38691   -0.463354 
H  1.05364    -4.95245   1.37293   0.338169   -0.143769   0.484704 
H  0.319046   -2.6011    1.15043   0.0175477  -0.574472  -0.488867 
H  0.296491    1.32159   1.7571    0.123891   -0.0483523 -0.0241191
H -0.328954    3.70039   1.81817   0.0443069  -0.183476  -0.378125 
36
Energy=-232.345090402 Properties=species:S:1:pos:R:3:forces:R:3
C  2.9211   -0.482445   3.84095  -0.854371   0.151935   1.07395  
N  1.4908   -0.2689     4.1025    0.935044   0.55494    0.162097 
C  0.95129   0.0573539  5.40657   0.226858   0.298424  -0.368723 
C  0.66416  -0.300937   3.02128  -1.8324     0.33278   -2.1248   
C  0.248514 -1.52954    2.46598  -0.264323   0.676186   0.0511616
C -0.525816 -1.57637    1.32595  -0.771013  -0.0324655 -0.419841 
C -1.02825  -0.411678   0.743678  1.54021    0.795984  -0.45008  
C -1.7438   -0.372797  -0.515759 -1.31848   -0.055596  -1.3981   
C -1.61584   0.385137  -1.6317    0.372319   0.594822   0.765292 
C -2.46919   0.619923  -2.81685  -1.19717   -1.85593    1.27223  
C -2.13839   0.36716   -4.14744   0.191824   0.226578   0.151964 
C -3.12044   0.253386  -5.10775   0.0621105  0.589795   0.169023 
C -4.4467    0.445448  -4.77363  -0.059071   0.225916   0.141735 
N -5.4646    0.377075  -5.79715   0.0794288 -0.09714   -0.0416088
O -6.51853  -0.111407  -5.46296  -0.461028  -0.066411   0.148962 
O -5.22646   0.791158  -6.91563   0.333023  -0.0886989  0.43644  
C -4.79335   0.733302  -3.45452   0.406189   0.0213072 -0.0202676
C -3.81494   0.813788  -2.47028  -0.69994    0.0583434 -0.779582 
C -0.608555  0.805549   1.26988   0.319082   0.590296   0.46141  
C  0.205313  0.895249   2.38137   0.595358  -1.11127    0.389409 
H  3.10699  -1.55232    3.76263   0.234313  -0.143703  -0.188137 
H  3.35067  -0.115077   4.76155   0.81532   -0.0102107  0.0876413
H  3.38272   0.0443267  2.98364  -0.740132  -0.113419   0.303376 
H  0.16963   0.870973   5.46657   0.792178  -0.796057  -0.527815 
H  0.568959 -0.853254   5.8419   -0.640565  -0.350362   0.297356 
H  1.78681   0.332613   6.016     0.423271   0.503509   0.57114  
H  0.455588 -2.45692    2.9597    0.486334  -0.175636   0.131154 
H -0.802555 -2.51498    0.847312  0.12727    0.0482058  0.317562 
H -2.55512  -1.08548   -0.473007 -0.250561  -0.350423  -0.512669 
H -0.908505  1.17342   -1.6812    1.423      0.335862   0.483114 
H -1.1123    0.312393  -4.46564   0.199668  -0.298702   0.178969 
H -2.88281   0.0563734 -6.12359   0.263504  -0.131561  -0.60203  
H -5.82403   0.863581  -3.22541  -0.550086   0.137828   0.191528 
H -4.11247   1.06221   -1.45085   0.230156  -0.237634  -0.356463 
H -0.912837  1.7211     0.783369 -0.0970422  0.0265243 -0.0329996
H  0.607131  1.85137    2.71374  -0.320274  -0.25401    0.0376058
36
Energy=-232.60748564 Properties=species:S:1:pos:R:3:forces:R:3
C -6.15301   -2.29857   1.9602     0.12329    0.795894  -0.277927  
N -5.59189   -0.942212  1.92149   -1.40481   -0.143265   1.68569   
C -6.26242    0.171162  2.56069    0.390229  -0.296639   0.241137  
C -4.36364   -0.762128  1.36259    2.59451    0.328342  -0.628356  
C -4.21185   -0.683341 -0.0378954  0.290301   0.182316   0.699675  
C -2.96622   -0.577941 -0.619884   0.984251   0.254728  -0.358368  
C -1.81555   -0.42544   0.15517   -0.49915   -0.393753   1.30262   
C -0.44269   -0.297282 -0.284902   0.59306    0.915749  -1.30073   
C  0.337246   0.810033 -0.243482  -1.52469   -2.02727   -1.85727   
C  1.51978    0.900198 -1.10001    0.807088   0.537238   1.53323   
C  1.76331    0.438738 -2.39289   -0.268891  -0.220065   0.335713  
C  2.96981    0.68389  -3.01242   -0.0520619 -0.102731   0.303088  
C  3.97814    1.34315  -2.33703    0.178544   0.412371   0.53032   
N  5.25865    1.56164  -2.97008   -0.0986562  0.115922   0.257458  
O  5.43664    1.0109   -4.03124    0.0984624 -0.162555  -0.404571  
O  6.08216    2.26626  -2.41826   -0.342508  -0.122211   0.0830395 
C  3.76473    1.78145  -1.0311    -0.493772  -0.0305101  0.00827298
C  2.53916    1.57268  -0.409115   1.18295    0.278322  -0.673442  
C -1.95038   -0.522256  1.53616   -0.46691    0.165079   0.773525  
C -3.17441   -0.675932  2.1558    -1.08342   -0.491945  -0.751135  
H -5.33799   -3.01919   2.00208   -0.028409  -0.0622154  0.122054  
H -6.64506   -2.37611   1.00162   -0.536439  -0.75737   -0.351207  
H -6.88268   -2.50716   2.76621    0.570698   0.474275  -0.29933   
H -5.70632    0.718712  3.37769   -0.203049  -0.647719  -0.789719  
H -6.56387    0.86559   1.7914     0.0904404  0.68451   -0.248889  
H -7.17451   -0.218748  2.96233   -0.502831  -0.157499   0.537926  
H -5.06423   -0.622335 -0.683185  -0.377555  -0.342433  -0.0271522 
H -2.82534   -0.580189 -1.70008   -0.296232   0.0999286  0.180782  
H -0.0632727 -1.17002  -0.797112   0.185961  -0.0910628 -0.152271  
H -0.0293215  1.72477   0.14772   -0.0826567  0.461537   0.560389  
H  1.04191   -0.165739 -2.91375   -0.304755   0.116283  -0.0204092 
H  3.16669    0.342435 -3.99825    0.0134114 -0.237616  -0.618449  
H  4.55574    2.2973   -0.541258   0.443493   0.21786    0.343242  
H  2.40746    1.90663   0.62075   -0.0674926 -0.109405  -0.447252  
H -1.06413   -0.495374  2.1537     0.074278   0.0868435 -0.00114109
H -3.24845   -0.854817  3.22753    0.0133188  0.269062  -0.290553  
36
Energy=-232.762432451 Properties=species:S:1:pos:R:3:forces:R:3
C -1.59795  -5.25119  -2.00191   -0.107479    0.399186  -0.935447 
N -1.47949  -4.0015   -2.76594    1.13338    -1.3261    -0.333889 
C -1.36276  -3.99949  -4.20921   -0.0212277  -0.62903    0.386399 
C -1.49751  -2.83704  -2.06088   -0.294717    2.30774    1.09269  
C -0.352677 -2.39715  -1.36342   -0.513834    0.322609  -0.0683768
C -0.380205 -1.26015  -0.583739   0.190837    0.39973    0.0280517
C -1.50477  -0.434292 -0.547361   0.00931809 -0.261475  -0.033816 
C -1.55271   0.789611  0.206807   0.609649    0.19821    0.435333 
C -0.504239  1.40464   0.805643  -2.54559    -0.940995   0.73963  
C -0.742439  2.4933    1.75122    1.3058      0.570345  -0.780617 
C -1.79571   2.72569   2.63464   -0.00394166 -0.200376  -0.450639 
C -1.78591   3.82266   3.46898    0.216827    0.0988414 -0.169784 
C -0.756073  4.7404    3.40057    0.392583    0.0488703 -0.542918 
N -0.772765  5.9177    4.23839    0.00225281  0.360706   0.0244122
O -0.700091  5.72634   5.42968   -0.0874602  -0.140803   0.311028 
O -0.859694  7.01732   3.72609    0.131206   -0.54752   -0.172844 
C  0.288348  4.54264   2.49881   -0.262697   -0.300014  -0.075871 
C  0.308059  3.42059   1.67838   -0.0229758   0.943766   0.867572 
C -2.64573  -0.868259 -1.21411   -0.514468   -0.254043  -0.451632 
C -2.67359  -2.02537  -1.96655    0.945741   -0.891029   0.262247 
H -1.25938  -6.05677  -2.65132    0.0695041  -0.109134   0.165328 
H -2.66736  -5.32859  -1.87014   -0.50498    -0.691878   0.524059 
H -1.09942  -5.32647  -1.01633   -0.0225089   0.533133  -0.690881 
H -0.470044 -4.53278  -4.65106   -0.691659    0.373693   0.720447 
H -2.27533  -4.42721  -4.59543   -0.293008   -0.556185  -0.581508 
H -1.36236  -2.98368  -4.54595    0.274963    0.629213  -0.0982671
H  0.590665 -2.88922  -1.48438    0.0933249  -0.539797   0.0782608
H  0.474193 -0.940825  0.0118299 -0.0230852  -0.315987  -0.375573 
H -2.52902   1.2449    0.293529  -0.0335137   0.0835302 -0.0718177
H  0.450779  0.945848  0.845836   0.669932    0.0763025 -0.285669 
H -2.66365   2.09037   2.6461     0.0476094  -0.30437    0.0326236
H -2.57905   4.00896   4.14973   -0.553196   -0.0298211  0.389877 
H  1.07361   5.26005   2.47804    0.439059    0.392766  -0.158229 
H  1.12614   3.30265   0.966817  -0.330683   -0.0785251  0.323152 
H -3.55532  -0.291264 -1.12909   -0.0320547   0.121404  -0.0398686
H -3.60235  -2.40165  -2.39308    0.327093    0.257034  -0.0634635
36
Energy=-232.359743716 Properties=species:S:1:pos:R:3:forces:R:3
C -2.34363    4.05313    3.76214  -0.637255  -0.832081  -0.119917 
N -3.05832    2.77846    3.61265  -0.344728   1.31646    1.72153  
C -4.22476    2.46721    4.41279   0.555543   0.235184   0.152075 
C -2.60018    1.88903    2.68938   0.661306  -1.80891   -1.89967  
C -1.4682     1.09009    2.95566  -0.651961  -0.0237381 -0.355125 
C -0.948413   0.241252   2.00134   0.0369968 -0.584329  -0.391924 
C -1.58957    0.0495638  0.776522  0.571187   1.76909    0.395712 
C -1.01313   -0.769102  -0.264598  1.01447   -1.25564   -1.81016  
C -0.113346  -0.498365  -1.24094  -0.416118   1.1454    -0.455307 
C  0.320918  -1.20989   -2.47242  -1.44547   -1.87017    1.93221  
C  1.58802   -1.28646   -3.04895  -0.120212   0.410147   0.12524  
C  1.90064   -2.29907   -3.93011  -0.373432   0.43781   -0.16795  
C  0.941656  -3.22203   -4.29888  -0.145797   0.022383  -0.0666829
N  1.26489   -4.24861   -5.26327   0.0934559  0.0484337  0.193683 
O  0.549155  -5.22266   -5.25864  -0.3004    -0.396965  -0.121495 
O  2.21546   -4.10155   -6.00755  -0.174273   0.281012   0.370927 
C -0.340957  -3.14058   -3.7591    0.0866014  0.368824   0.141479 
C -0.657293  -2.14581   -2.84103   0.225127  -0.914775  -1.11821  
C -2.69413    0.8466     0.494835 -0.439567   0.136801  -0.126815 
C -3.21698    1.74311    1.40519   0.789938   0.373176   1.19701  
H -3.06301    4.77582    4.14361   0.173209   0.126488   0.088119 
H -2.09362    4.30715    2.74235   0.388514   0.493337  -0.215313 
H -1.42613    4.07141    4.38134  -0.416558  -0.332637  -0.0829997
H -4.08281    1.78945    5.30557   0.215853   0.573225  -0.753823 
H -4.63671    3.41291    4.73036  -0.148997   0.245103   0.503343 
H -4.96315    2.04033    3.76641  -0.492773  -0.630357  -0.354703 
H -1.02997    1.06127    3.93228   0.174397   0.429257   0.273135 
H -0.0387948 -0.334838   2.16681  -0.216879   0.168954   0.221341 
H -1.40761   -1.77307   -0.198096  0.114591  -0.486071  -0.147328 
H  0.220288   0.49197   -1.42007   0.356678   1.30612    0.914089 
H  2.32989   -0.529286  -2.86616   0.114773   0.0370716  0.381685 
H  2.86297   -2.37196   -4.37263   0.63024    0.041119  -0.20917  
H -1.0544    -3.87314   -4.05255  -0.453335  -0.352405  -0.17529  
H -1.67468   -2.09255   -2.4517    0.507077  -0.0120979 -0.078271 
H -3.15517    0.779923  -0.48011  -0.0251731 -0.0802297 -0.0852208
H -4.01472    2.43107    1.12876   0.0929653 -0.384995   0.123792 
36
Energy=-233.046365147 Properties=species:S:1:pos:R:3:forces:R:3
C -5.19941  -1.90135    -3.4275     0.285096  -0.727042   0.616676  
N -4.63649  -2.60816    -2.26898   -1.84095   -0.492865  -0.625336  
C -5.12264  -3.90941    -1.85915   -0.309035   0.508283  -0.249466  
C -3.62737  -2.00182    -1.58528    2.07413    0.913051   1.28857   
C -3.89634  -0.955047   -0.678346   0.508434  -0.348458  -0.0732451 
C -2.87802  -0.281576   -0.0373296  0.166263   0.150002   0.294295  
C -1.54837  -0.685198   -0.168162  -0.526216   0.541336  -0.580819  
C -0.485498  0.00855046  0.509634   0.598426   0.823233   0.930202  
C -0.460259  1.29382     0.938134  -0.0497841 -0.946709  -0.265037  
C  0.634982  1.9932      1.5922     0.494624  -0.343838  -0.503745  
C  1.28111   1.50399     2.72666    0.110345   0.0777839  0.0500922 
C  2.44333   2.08831     3.18202   -0.310521   0.216099   0.0779408 
C  2.95438   3.20574     2.55142    0.0615324  0.356149  -0.568623  
N  4.14928   3.84393     3.05452   -0.0910677  0.0103188 -0.301632  
O  4.42395   3.6379      4.21348    0.127104  -0.129908   0.40274   
O  4.80458   4.54877     2.31091   -0.345801  -0.150235  -0.0522229 
C  2.30265   3.72978     1.43619   -0.361603  -0.464668  -0.00192918
C  1.15022   3.12678     0.945494   0.394875   0.427001   0.425597  
C -1.26912  -1.70219    -1.07504    0.145971  -0.610112  -0.20815   
C -2.25602  -2.36953    -1.77254   -1.21334    0.621455  -0.0658717 
H -5.88301  -2.59244    -3.91781   -0.0815367  0.208072  -0.0455027 
H -4.33157  -1.75744    -4.0545     0.065599   0.441831  -0.688642  
H -5.70042  -0.927848   -3.26367    0.205283  -0.501304   0.357011  
H -5.91583  -3.94177    -1.05518    0.604002   0.353805  -0.651692  
H -5.48433  -4.39458    -2.75285   -0.49731   -0.290824  -0.177775  
H -4.28254  -4.49159    -1.54204    0.529564  -0.345681   0.52907   
H -4.90103  -0.708326   -0.401963  -0.404996   0.112839  -0.341207  
H -3.06321   0.569902    0.61639   -0.246124  -0.339541  -0.086828  
H  0.37724  -0.61202     0.705991   0.231787   0.0280077  0.0614999 
H -1.22987   1.97448     0.676291  -0.861633   0.267414  -0.341768  
H  0.860266  0.700021    3.30427   -0.0694929 -0.269038  -0.201152  
H  2.94807   1.72296     4.04166    0.259854  -0.297468   0.549599  
H  2.72716   4.5835      0.964277   0.143628   0.489195  -0.284109  
H  0.648791  3.57108     0.0848787  0.155418  -0.317755   0.265471  
H -0.239612 -1.97341    -1.25963    0.100168  -0.031672   0.0624086 
H -2.01088  -3.08822    -2.55323   -0.0526917  0.061245   0.403574  
36
Energy=-232.298589843 Properties=species:S:1:pos:R:3:forces:R:3
C -6.6687     -0.629877    1.3636    0.480535   0.224923   1.10928  
N -5.47837    -0.960744    2.15802  -1.45156   -0.19118    0.26716  
C -5.57762    -1.50218     3.49766  -0.431581   0.254548  -0.374815 
C -4.26221    -0.806038    1.56607   2.46837   -0.235194  -1.11132  
C -3.65551     0.465064    1.48353   0.215129  -0.58741   -0.07418  
C -2.46076     0.648217    0.819849  0.462358   0.1532     0.0865077
C -1.74468    -0.434023    0.306062 -0.113588   0.0789909  0.13254  
C -0.466187   -0.297427   -0.339018  0.858085   0.786113  -0.264867 
C  0.331454    0.797574   -0.308934 -0.706019   1.96437   -1.69431  
C  1.42999     1.21104    -1.23684  -0.0883747 -3.07325    1.17932  
C  2.0437      2.41618    -1.57566  -0.631184  -0.0766891  0.347708 
C  3.27036     2.42945    -2.20388  -0.170714  -0.311145  -0.152114 
C  3.88394     1.24404    -2.55857  -0.216269  -0.589932  -0.112886 
N  5.14542     1.25843    -3.26334   0.0897229 -0.126871  -0.158917 
O  6.04224     1.87902    -2.74213   0.206856   0.328105   0.153635 
O  5.24757     0.666168   -4.32068  -0.371485  -0.023911   0.421061 
C  3.26874     0.0296339  -2.25881  -0.406833   0.172559  -0.0155916
C  2.04911     0.00312448 -1.59226   1.69521    0.0283416 -1.23298  
C -2.34238    -1.68868     0.36328  -0.342878  -0.650754   0.108577 
C -3.55984    -1.90615     0.976747 -0.709807   1.08736    0.113028 
H -6.37354    -0.046227    0.49323   0.0269222 -0.16035    0.0500949
H -7.21501     0.00444801  2.04637  -0.866705   0.35544   -0.168643 
H -7.31267    -1.47427     1.05075   0.541259   0.0622601  0.189836 
H -5.41041    -0.794552    4.36245  -0.134866  -0.273536  -0.992632 
H -6.55656    -1.95042     3.57278  -0.463437   0.0349875  0.342726 
H -4.88747    -2.31627     3.57641   0.709167  -0.440329   0.282141 
H -4.06534     1.30734     2.00244  -0.514811   0.183142  -0.054854 
H -2.01014     1.6316      0.691156 -0.336063  -0.155829   0.283828 
H -0.130897   -1.15792    -0.90037  -0.270198  -0.133875   0.020064 
H  0.00247767  1.70382     0.132255 -0.706451   0.429957   1.08368  
H  1.55193     3.35812    -1.4083   -0.101765   0.100024   0.305759 
H  3.75102     3.33992    -2.46317   0.174149   0.640548  -0.085415 
H  3.77159    -0.86679    -2.53325   0.202511  -0.549202  -0.183766 
H  1.58009    -0.960562   -1.39022   0.514384   0.535856  -0.0264293
H -1.8484     -2.52777    -0.105136  0.115166  -0.0723616  0.0255597
H -4.05876    -2.87251     0.919094  0.274768   0.2311     0.201211 
36
Energy=-233.021307674 Properties=species:S:1:pos:R:3:forces:R:3
C  2.03459    0.782024   5.55891   0.371343   0.832947   -0.715926  
N  2.07215   -0.439737   4.81196   0.0571613 -1.87977     2.44974   
C  2.84992   -1.53128    5.39466   0.24071   -0.0586195  -1.56551   
C  1.78223   -0.464212   3.48418  -0.336214  -0.344439   -2.4102    
C  2.45827    0.322531   2.51885   0.19334   -0.0623312   0.563278  
C  2.15086    0.324157   1.16745  -0.0902216 -0.591776    1.21715   
C  1.17273   -0.521006   0.650665 -0.277872  -1.18799     1.4792    
C  0.896722  -0.567827  -0.743075 -0.42819    0.885364   -1.04783   
C  1.17375    0.423243  -1.63618   0.229956   0.479067    0.280014  
C  0.766304   0.534226  -3.02434  -0.324253  -0.422896    0.635039  
C -0.301617  -0.226563  -3.52036   0.607841   0.875556   -1.66599   
C -0.681705  -0.0206158 -4.84854  -0.656541  -0.566497    0.819027  
C -0.0275457  0.874169  -5.66356   0.381131   0.971587    0.654088  
N -0.561297   1.14406   -6.9514   -0.0394292 -1.19253     0.0567851 
O -1.60671    0.598709  -7.26096  -0.0744908  0.23713     0.0344254 
O  0.103143   1.816     -7.69174   0.414804   0.886768   -0.744886  
C  1.03008    1.65154   -5.15134   0.0286108  0.23234    -0.806081  
C  1.37456    1.50736   -3.83589  -0.0803266 -0.653994   -0.203068  
C  0.521227  -1.40696    1.60048   0.42656    1.09892    -0.851883  
C  0.811003  -1.35726    2.9465   -0.399844   0.417035    0.23042   
H  1.0161     1.15438    5.50896  -0.387286   0.00580647  0.75137   
H  2.56009    1.45257    4.9043    0.764532   1.2484      0.21413   
H  2.48653    0.797351   6.57955  -0.572686  -0.425827   -1.0259    
H  2.76636   -1.64134    6.45748  -0.0680018  0.466171    0.441092  
H  2.52379   -2.47974    4.97006  -0.0956611 -0.0818124  -0.170547  
H  3.90926   -1.39595    5.0682   -0.290064  -0.166156    0.542916  
H  3.33492    0.884176   2.85748  -0.462556   0.0780729  -0.109671  
H  2.7525     0.907163   0.52282   0.351119   0.463227   -0.503853  
H  0.318407  -1.40438   -1.0917   -0.0790257 -0.279391   -0.0349809 
H  1.72513    1.33275   -1.34152  -0.169801  -0.690176    0.21853   
H -0.795209  -0.925428  -2.90714  -0.457135  -0.536774    0.408638  
H -1.55405   -0.48592   -5.30046   0.153364  -0.236135    0.318061  
H  1.55704    2.36571   -5.80826  -0.470509  -0.451204    0.43218   
H  2.17845    2.07617   -3.43438   0.383134   0.376982    0.234016  
H -0.30104   -2.05047    1.28334   0.403459   0.196584   -0.126923  
H  0.123239  -1.91793    3.59186   0.753042   0.0763597   0.00313072
36
Energy=-232.164113797 Properties=species:S:1:pos:R:3:forces:R:3
C  5.56005   0.868518 -3.76975    0.602769   0.0921911   1.12345  
N  4.3346    1.54786  -3.47087   -0.616449   1.56647    -2.37754  
C  4.15883   2.9148   -3.96255   -0.975995  -1.23168    -1.22422  
C  3.56027   1.16346  -2.42193   -1.69016   -0.596368    2.29292  
C  4.02256   1.10998  -1.08354    0.390179   0.231399   -0.722449 
C  3.24823   0.693179 -0.0123389 -0.382701   0.476564   -1.09938  
C  1.90887   0.35316  -0.181438  -0.161284   1.62883    -1.57071  
C  1.02166   0.262983  0.96305   -1.89005   -2.51056     0.0617404
C  0.184702 -0.811497  1.00285   -1.12759   -0.687554   -1.4182   
C -1.00158  -1.23457   1.78537    1.67826    1.26316     1.56991  
C -1.19443  -2.56683   2.17675   -1.08383    1.20636     0.628629 
C -2.11848  -2.81574   3.19416    0.224559  -0.703272   -0.297394 
C -2.84121  -1.80548   3.78563    0.369739   1.43659    -0.485978 
N -3.69473  -2.1017    4.88259    0.7135     0.00974971  0.933219 
O -3.44448  -1.53436   5.93217   -0.268736   0.256637   -0.281318 
O -4.50998  -2.97369   4.75573   -0.657869  -0.512408   -0.227589 
C -2.62535  -0.466793  3.40277   -0.789977  -0.0383791   0.650028 
C -1.67963  -0.199457  2.45197   -0.495279  -0.594378   -0.20472  
C  1.37747   0.483121 -1.52764    0.646975  -0.768455    1.39283  
C  2.17895   0.854729 -2.58487    0.456699  -0.672754   -0.272588 
H  5.38218  -0.197762 -3.67043   -0.0697421 -0.272926   -0.708769 
H  6.13816   1.09096  -2.89191    1.68139    0.0530299   0.285879 
H  6.11763   1.16387  -4.69065   -0.969657  -0.217579    0.717005 
H  4.59369   3.70997  -3.39046    0.114734   0.277864    0.829124 
H  4.62807   2.96252  -4.94426    0.0280515 -0.00581352 -0.178827 
H  3.06658   3.07022  -4.1356     0.730901   0.178134    0.369067 
H  5.01963   1.5153   -0.883016  -0.204103  -0.462461   -0.0520488
H  3.67215   0.742472  0.95476    0.267619  -0.117327    0.805361 
H  0.979943  0.956798  1.78322    0.466821   0.227916   -0.0415066
H  0.13983  -1.54324   0.177879   1.0917     0.47263    -0.0861808
H -0.657354 -3.34629   1.71624    0.493119  -0.675931   -0.285268 
H -2.27177  -3.79681   3.63658    0.1566    -0.0690267  -0.466091 
H -3.20975   0.342246  3.87521    0.437883  -0.581264   -0.227446 
H -1.51136   0.80348   2.14084    0.174277   0.509745   -0.0878449
H  0.355762  0.172375 -1.75202    0.249278   0.2688      0.356634 
H  1.73046   0.723869 -3.57764    0.408364   0.562062    0.300272 
36
Energy=-232.347845388 Properties=species:S:1:pos:R:3:forces:R:3
C  4.03991   4.82139   0.94935    1.43936    0.906454  -0.688135 
N  4.50136   3.67734   0.208224   0.245729  -1.10599    0.456546 
C  5.66276   3.72614  -0.678421  -1.27876    1.22341   -0.34249  
C  3.59154   2.68371   0.0277418 -1.65942   -2.58429   -0.84557  
C  2.32762   2.87855  -0.582508   0.750678   0.535641   0.127198 
C  1.38333   1.87731  -0.745689   1.04696   -0.361563   0.284362 
C  1.65282   0.564995 -0.367131   3.00121    0.585499  -0.0993657
C  0.830002 -0.555097 -0.724453  -2.28207   -1.20615    1.74999  
C -0.14071  -0.941277  0.150292   0.054001   0.526185   0.432377 
C -1.05497  -2.06907   0.116737   0.801138  -0.415492  -0.757912 
C -1.02598  -2.92617  -0.992237  -1.45097   -0.825072   1.23319  
C -1.84596  -4.05642  -0.958924   0.456383  -0.111996  -0.732339 
C -2.67759  -4.32255   0.104278   0.163227   1.02934    1.23089  
N -3.41564  -5.53656   0.133699   0.695256  -0.834202   0.324515 
O -3.13859  -6.3167    1.02854   -0.298737   0.346821   0.10681  
O -4.1578   -5.77957  -0.778025  -0.611419  -0.0213081 -0.583439 
C -2.68435  -3.46867   1.22503   -0.52748   -0.767304   0.0982075
C -1.84209  -2.39148   1.2357    -0.0717586  0.316942  -0.778379 
C  2.97493   0.312268  0.18029   -1.53581    0.387108  -0.197425 
C  3.87983   1.3326    0.376     -0.195011   0.361789   0.666907 
H  3.7059    5.55163   0.21884   -0.988784   0.546807   0.131666 
H  5.01188   5.19055   1.22007    0.398813   0.903282   1.1401   
H  3.38901   4.73444   1.85211    0.501848  -0.559855  -1.19606  
H  6.59518   3.40216  -0.260903   0.43639    0.0832757  0.671196 
H  5.49412   3.09981  -1.55335   -0.258194  -0.097785   0.0308931
H  5.71368   4.77571  -1.05644    0.397691  -0.576585   0.215882 
H  2.13645   3.85766  -1.03356   -0.114635  -0.258502   0.444346 
H  0.492828  2.1152   -1.26321   -0.809058   0.0851528 -0.276429 
H  0.976669 -1.15759  -1.60269    0.356909   0.211425  -0.240993 
H -0.321206 -0.398214  1.09398    0.552545   0.210698  -0.625616 
H -0.404856 -2.71912  -1.81651    0.417951   0.0358787 -0.664722 
H -1.82735  -4.832    -1.7204     0.119753   0.403338  -0.222994 
H -3.35595  -3.68125   2.07535    0.528039   0.0813883 -0.570088 
H -1.842    -1.72851   2.06724    0.0568713  0.322968   0.494382 
H  3.23704  -0.676384  0.560647  -0.256784   0.210639  -0.381537 
H  4.75837   1.06686   0.977172  -0.0818546  0.412055  -0.635959 
36
Energy=-232.787701748 Properties=species:S:1:pos:R:3:forces:R:3
C -4.30847    1.11924  -0.463528  -0.59968   -0.0636088   0.563201 
N -3.42904    1.69029   0.520181  -0.448538   1.40917     0.133691 
C -3.74943    2.99119   1.10835   -0.189056  -1.21206     1.18002  
C -2.11769    1.33555   0.473793   3.10541   -0.32845     0.0879077
C -1.31883    1.43474  -0.692334  -0.682709   0.27109     0.191023 
C  0.011033   1.04974  -0.755642  -0.694538   0.0668793   0.89345  
C  0.68157    0.588752  0.373946  -1.8085     0.968742    1.64808  
C  2.07477    0.295527  0.39531    1.22701   -1.81718    -1.11758  
C  2.66095   -0.506353 -0.537415  -1.03913    0.117791    0.737547 
C  3.99185   -1.08862  -0.46298    0.255127  -0.0094164  -0.208456 
C  4.46566   -1.86644   0.602748   1.15123    0.480199   -1.22655  
C  5.74877   -2.40668   0.490016  -0.616715  -0.41289     0.618796 
C  6.5436    -2.17425  -0.608641  -0.85431    0.172227   -1.07886  
N  7.77448   -2.87155  -0.731181   0.112454   0.0186886   1.15701  
O  7.94212   -3.84906  -0.0223067 -0.0825786 -0.010681   -0.247302 
O  8.61084   -2.39933  -1.45132    0.656097   0.181787   -0.869577 
C  6.05186   -1.41037  -1.68565    0.947604  -0.160292   -0.23015  
C  4.77491   -0.925837 -1.61879    0.342115  -0.00532967  0.66388  
C -0.0838719  0.559222  1.60876    0.636378  -0.207778   -1.34911  
C -1.41782    0.902749  1.63688   -0.418968  -0.607631   -0.221857 
H -5.26265    1.59407  -0.257272  -0.259854   0.241191   -0.778229 
H -4.43734    0.142068 -0.0359431 -0.194247  -1.20544    -0.557622 
H -4.05159    1.04139  -1.54711    0.0216136  0.512375    0.868207 
H -3.64146    3.85721   0.486225   0.536916   0.412425   -0.551956 
H -4.79917    2.96034   1.397     -0.193321  -0.018699    0.114361 
H -3.17125    3.08225   2.0594    -0.224045   0.121242   -0.847783 
H -1.76124    1.93546  -1.55963    0.0924825 -0.452603    0.178329 
H  0.532845   1.21604  -1.65979    0.494399  -0.026611   -0.684034 
H  2.67413    0.605627  1.23222   -0.0125714  0.05524     0.274762 
H  2.09778   -0.899683 -1.40122    0.0971772  0.542017    0.463676 
H  3.86926   -2.03379   1.45386   -0.474758  -0.140134    0.712023 
H  6.17186   -3.1       1.21254   -0.305856   0.250006    0.185742 
H  6.69295   -1.22088  -2.56449   -0.408673  -0.241261    0.600027 
H  4.39049   -0.336563 -2.41628   -0.246092   0.230597   -0.455196 
H  0.352168   0.148377  2.52083    0.101753   0.267536   -0.397587 
H -1.94389    0.651256  2.56632   -0.0236261  0.600855   -0.449878 
36
Energy=-232.071774086 Properties=species:S:1:pos:R:3:forces:R:3
C  4.73498    -2.5092   -3.68974    1.51053    -0.919125   -0.12773   
N  4.78369    -2.4168   -2.25411   -0.341069    0.664949    1.23345   
C  5.61395    -3.28732  -1.42174   -0.112566   -0.851898   -2.1522    
C  3.70937    -1.83225  -1.66098   -2.19047     1.12995     1.97367   
C  2.37358    -2.2613   -1.85955    0.727669   -0.316988   -0.299362  
C  1.27048    -1.65405  -1.28059    1.19349     0.0889778   0.415583  
C  1.41695    -0.593834 -0.390307   2.2155     -1.09321     0.665503  
C  0.329373   -0.175069  0.468876  -0.516169    3.1263     -0.314896  
C  0.00435779  1.14786   0.440437   1.27703    -1.04675     0.598518  
C -0.939413    1.82162   1.32306   -0.469268    0.497802    0.0688705 
C -0.782629    2.01763   2.70229   -1.36993     0.384725   -0.987842  
C -1.76169     2.76014   3.36642    0.535218   -0.0413366   0.398476  
C -2.86044     3.26769   2.71222    0.631582   -0.444199   -1.1408    
N -3.72499     4.11609   3.45464   -1.69758    -0.393722   -0.141052  
O -4.60339     3.61536   4.13568    0.626117    0.024131   -0.00461308
O -3.60413     5.2936    3.25479    0.245748    0.872027    0.0756986 
C -2.9994      3.08595   1.32193   -0.926198    0.69175     0.539533  
C -2.01863     2.4148    0.64555   -0.0171357  -0.377513    0.787905  
C  2.77998    -0.186295 -0.0943667 -1.55756     0.00126598 -0.753358  
C  3.85844    -0.774561 -0.718126   0.0453435   0.344869   -0.714473  
H  4.89311    -3.55999  -3.91176   -0.693971   -0.451542   -0.792314  
H  5.70182    -2.08229  -3.88284    0.60036     0.684195   -1.33375   
H  3.95588    -2.01287  -4.31652    0.426679   -0.526793    1.31628   
H  6.06382    -2.85923  -0.54822    0.182137    0.770688    0.0101734 
H  5.02042    -4.1297   -1.06915   -0.242053   -0.32256     0.117716  
H  6.37392    -3.71644  -2.11844   -0.16552     0.378406    0.750903  
H  2.22509    -3.18543  -2.4275    -0.00470933  0.49968    -0.11367   
H  0.320742   -2.08611  -1.45008   -0.823948   -0.182388   -0.156047  
H -0.236971   -0.812578  1.12358    0.10426    -0.407596   -0.179399  
H  0.567893    1.871    -0.174009  -0.30395    -0.677859    0.0460753 
H  0.0467648   1.61721   3.21206    0.67903    -0.319404    0.43776   
H -1.68632     3.05096   4.41115    0.300561   -0.432023   -0.0597315 
H -3.88431     3.48991   0.799406   0.629035   -0.196113    0.370567  
H -2.11197     2.25668  -0.401965  -0.00105199 -0.0168753  -0.552093  
H  2.97346     0.67903   0.5417    -0.311344   -0.401906   -0.00255966
H  4.81639    -0.258548 -0.576955  -0.185798   -0.739904    0.019215  
36
Energy=-232.108045578 Properties=species:S:1:pos:R:3:forces:R:3
C -0.161959  0.923488  5.58933  -0.475518  -1.54347    0.988722 
N -0.775681  0.186725  4.51729  -0.53839    0.209404  -0.789478 
C -1.55672  -1.03726   4.70307  -0.714214   1.55572    1.65396  
C -0.250308  0.379525  3.27856   0.964801   0.132817  -3.22366  
C  1.10985   0.144905  2.95796  -0.47363   -0.220441   0.725347 
C  1.65973   0.364926  1.70496  -1.31618   -0.0171501  0.788639 
C  0.871163  0.780712  0.635667 -1.67769   -0.823747   0.988988 
C  1.6375    0.735119 -0.600934 -1.05326   -0.418461  -2.53195  
C  1.49823  -0.141985 -1.63432   0.475777  -0.686777   2.05666  
C  2.34346  -0.257677 -2.83068  -0.537959   0.521367  -0.457242 
C  3.22377  -1.29045  -3.18242  -0.473614   1.31419   -0.9252   
C  3.77987  -1.2594   -4.46333   0.138568  -0.689889   0.455989 
C  3.5051   -0.246499 -5.35292  -0.85898    0.948819   0.420717 
N  4.03312  -0.322293 -6.67043  -1.16082   -0.0667064 -0.420733 
O  3.36858   0.184869 -7.55773   0.276945   0.278134   0.106516 
O  5.01097  -0.995146 -6.84984   0.94615   -0.309778  -0.13408  
C  2.60175   0.775705 -5.00036   0.34444    0.209982  -0.984931 
C  2.00044   0.726988 -3.7732    0.96232   -0.120362  -0.0623728
C -0.546783  0.944575  0.907892  1.89005    0.213378  -0.761406 
C -1.06209   0.764978  2.17296   0.241641   0.626696   0.450651 
H  0.803883  0.470537  5.79042   0.841423   0.643435   0.0663849
H -0.774294  0.525913  6.37755  -0.299736   0.626605   1.29708  
H -0.167329  2.03952   5.61479  -0.0793512 -1.08999   -0.693481 
H -1.42221  -1.84334   4.00965   0.251091   0.210298  -0.714397 
H -1.30564  -1.44158   5.68272   0.0247172 -0.172006   0.219492 
H -2.62321  -0.712542  4.76824   0.336011  -0.593587  -0.267211 
H  1.72953  -0.32865   3.72632  -0.0861639  0.450578  -0.182399 
H  2.67375   0.106046  1.5561    0.823759  -0.0320786 -0.177634 
H  2.30967   1.56288  -0.738073  0.446767   0.0984171  0.0107689
H  0.859838 -1.03856  -1.55272   0.0355292  0.627251   0.315141 
H  3.45177  -2.0591   -2.50031   0.195407  -0.676617   0.532094 
H  4.39507  -2.05895  -4.86827   0.0570274  0.015082   0.466038 
H  2.38612   1.59039  -5.71384   0.138069  -0.639742   0.402925 
H  1.32539   1.49627  -3.4842   -0.412661   0.335799   0.127252 
H -1.21723   1.33128   0.138627  0.379217  -0.299003   0.0351502
H -2.09489   1.10977   2.3083    0.388464  -0.618164   0.217652 
36
Energy=-232.484079186 Properties=species:S:1:pos:R:3:forces:R:3
C  3.52586  -5.35631  -0.247946  -0.955051  -0.498424  -0.900882  
N  2.55999  -4.63525   0.529405   0.740433  -0.96072    1.67788   
C  1.58487  -5.39194   1.31223   -0.464101   1.45766   -0.16268   
C  2.31038  -3.33135   0.237573  -0.858196   2.68929   -0.132318  
C  1.84776  -2.88458  -1.02506    0.111092  -0.853987   0.233794  
C  1.61701  -1.55469  -1.33957    0.356096  -0.965339   1.07471   
C  1.76815  -0.552542 -0.385124  -0.846739  -0.600846   0.902822  
C  1.14411   0.714697 -0.771798   1.06861    1.43389    2.24146   
C  0.953527  1.70255   0.147128  -1.12722   -1.45573    0.142429  
C  0.273106  2.98462  -0.0635546  0.568771   0.497617  -0.00294258
C -1.02951   3.34831   0.305498   1.14554    1.02443   -0.670771  
C -1.40143   4.68404   0.136837  -0.490038  -0.626611   0.50774   
C -0.542432  5.61842  -0.394091   1.08588   -0.501163  -0.266861  
N -0.968764  6.97336  -0.450251   1.34923    0.335277   0.226484  
O -0.180429  7.79063  -0.893782  -0.269753  -0.0985406 -0.243739  
O -2.01149   7.24771   0.0775205 -1.03345    0.376608   0.0816024 
C  0.772513  5.25027  -0.741425  -0.133212   1.06135   -0.340274  
C  1.17295   3.96084  -0.524921  -0.840643   0.132948  -0.393542  
C  2.15513  -0.986088  0.946721  -0.0187142  0.79234   -1.52838   
C  2.42419  -2.30875   1.22309    0.683859   0.0045569 -0.259763  
H  3.92372  -4.69947  -1.01523    0.637587   0.17269    0.352144  
H  2.85851  -5.98771  -0.804974   0.284096  -1.51707   -0.798475  
H  4.29247  -5.96962   0.283437  -0.585487   0.83622   -0.104836  
H  1.80869  -6.43114   1.44877    0.290603  -0.359949  -0.447416  
H  1.52548  -4.9657    2.31274   -0.0300316  0.144681   0.223262  
H  0.579973 -5.23558   0.85091    0.428573  -0.46739    0.204877  
H  1.5681   -3.65166  -1.75446    0.396353   0.2691     0.0914465 
H  1.22005  -1.33252  -2.29376   -0.191477   0.263665  -0.753433  
H  0.941422  0.947328 -1.80166   -0.0454362 -0.327604  -0.139413  
H  1.09953   1.52699   1.2269     0.156894  -0.164511  -0.656778  
H -1.69743   2.63461   0.696136  -0.577323  -0.573316   0.334474  
H -2.35035   5.08894   0.4794    -0.0464426 -0.458815  -0.107877  
H  1.459     6.00044  -1.17185   -0.509417  -0.434505   0.379524  
H  2.15759   3.66093  -0.792378   0.534187  -0.143253  -0.0373284 
H  2.35762  -0.254095  1.73029   -0.259409  -0.139438  -0.345508  
H  2.90034  -2.494     2.19408   -0.555674  -0.3451    -0.381425  
36
Energy=-232.521586603 Properties=species:S:1:pos:R:3:forces:R:3
C  3.74226   -3.1127   -4.27623  -0.484424    0.194979   -0.0172266
N  3.45588   -1.73716  -3.98409   0.721763    1.1281     -0.549398 
C  4.26363   -0.685956 -4.60428   0.180103   -1.61593    -1.34679  
C  2.83267   -1.40944  -2.8214   -1.02845     0.960838    2.54723  
C  3.2852    -1.82484  -1.54449   0.327519   -0.195275   -0.620601 
C  2.64069   -1.51831  -0.35646   0.0849919   0.250206   -1.39837  
C  1.51131   -0.704483 -0.339354  0.600527    1.2725     -0.596261 
C  1.16604   -0.158518  0.973578 -2.45736     0.99876    -0.487923 
C  0.0801067  0.656486  1.08809  -0.639291    1.50248    -1.00083  
C -0.563105   1.47943   2.13915   1.22606    -2.08415     1.03136  
C -1.94713    1.42409   2.35525   0.822559    0.983561    1.19786  
C -2.43512    1.93152   3.56162  -0.59341    -0.364062   -0.735674 
C -1.60567    2.49212   4.50531   1.24017     0.0696754  -0.190438 
N -2.15948    2.90797   5.74665   0.923054   -0.849416    0.435666 
O -1.39741    2.97302   6.69593  -0.00317448  0.384364   -0.0650573
O -3.35195    3.02544   5.81957  -1.01399     0.431592    0.0734528
C -0.213455   2.5235    4.29083  -0.116248    0.597797    0.774194 
C  0.28719    1.97489   3.14268  -0.590382    0.463979   -0.0578981
C  1.07219   -0.186885 -1.62419   0.052954   -0.898343    1.36907  
C  1.70155   -0.543485 -2.79677  -0.359378   -0.650714   -0.152505 
H  3.49053   -3.21293  -5.32744   0.729223   -0.342787   -0.46315  
H  2.92062   -3.6072   -3.7918   -0.111255   -0.803292    0.536271 
H  4.7107    -3.58379  -3.98229  -0.453191    0.654641   -0.287465 
H  4.15016    0.320864 -4.25482  -0.695856    0.142517    0.273622 
H  5.31512   -0.933273 -4.46497   0.380687   -0.0453436   0.0409724
H  4.06915   -0.774768 -5.70036   0.140171    0.49217     0.510702 
H  4.25302   -2.33467  -1.49916  -0.488898   -0.132237   -0.0317717
H  3.09132   -1.83115   0.547132  0.219921   -0.293774    0.742048 
H  1.66295   -0.455519  1.87949   0.276128   -0.280029   -0.13877  
H -0.455779   1.03751   0.201696  0.439478   -1.01039    -0.290469 
H -2.58918    1.01225   1.62983  -0.560944   -0.422096   -0.538449 
H -3.4748     1.84975   3.86842   0.0270781  -0.00163601 -0.449962 
H  0.450223   2.97813   5.04721  -0.518553   -0.368649   -0.437582 
H  1.33407    2.00038   2.9572    0.545346   -0.113389   -0.0628786
H  0.15721    0.402896 -1.70011   0.433343   -0.0933992   0.184723 
H  1.16947   -0.263507 -3.71458   0.74371     0.0367512   0.202304 
36
Energy=-232.473702369 Properties=species:S:1:pos:R:3:forces:R:3
C  6.37094   0.0794514 -2.87501    0.356065  -0.822599   0.916478  
N  5.62403   0.899425  -1.96725    0.143599   2.59903   -0.494973  
C  6.30323   1.90147   -1.14567    1.4086    -1.15879   -0.923437  
C  4.37409   0.530559  -1.58093   -2.579     -0.516295   0.967152  
C  4.08279  -0.695998  -0.93397    0.792064   0.271281  -0.203199  
C  2.80793  -1.09193   -0.561473   0.886364   1.07544   -0.612498  
C  1.71109  -0.254978  -0.747357   0.541156   1.05847    0.50974   
C  0.541842 -0.716617   0.0034948 -1.7428     1.99826   -0.714595  
C -0.408811  0.136609   0.477688   1.48454    0.411749   1.05659   
C -1.56938  -0.183982   1.32234   -0.384919  -0.0863841 -0.873508  
C -1.8443    0.240609   2.62979   -1.02172   -0.858186  -0.943985  
C -3.11013  -0.0400435  3.14925    0.659472   0.610092   0.390419  
C -4.05761  -0.729237   2.42806    0.270662   0.320682  -1.14028   
N -5.36775  -0.840244   2.9643     0.503542  -0.635566   0.876816  
O -5.53982  -0.539493   4.13308   -0.0487138  0.208585  -0.221806  
O -6.20628  -1.32202    2.25307   -0.971986  -0.188319  -0.594697  
C -3.78193  -1.13274    1.10653   -0.971002  -0.396958   0.184305  
C -2.57003  -0.811661   0.560569  -0.0681965 -0.519277   0.927816  
C  1.98781   1.04853   -1.32685   -0.702228  -1.55478    0.383471  
C  3.25652   1.40124   -1.73204   -0.0160908 -0.335073  -0.629932  
H  5.67715  -0.551046  -3.42234   -0.0726706  0.421649  -0.593446  
H  6.81711  -0.611003  -2.18326    1.44619   -1.00758   -0.0913717 
H  7.15511   0.564616  -3.5042    -0.993911  -0.0688823  0.532748  
H  5.77577   2.80742   -0.922648  -0.510705   0.332535  -0.44302   
H  6.56427   1.46369   -0.183161   0.102718  -0.195403   0.377588  
H  7.27097   2.09629   -1.6678    -0.71744    0.288603   0.397607  
H  4.93341  -1.31441   -0.629604  -0.316641   0.0179784 -0.383197  
H  2.70567  -2.00281   -0.0349082 -0.172508  -0.742303   0.294539  
H  0.342864 -1.77091    0.0719413  0.295671  -0.181139   0.120637  
H -0.258068  1.22991    0.480739   0.286508  -0.568804  -0.318427  
H -1.11776   0.753138   3.1933     0.584351   0.448624   0.494716  
H -3.45711   0.327573   4.11164    0.449557  -0.042139  -0.00478297
H -4.54184  -1.68995    0.530926   0.431112   0.477388   0.425351  
H -2.3388   -1.11856   -0.431071   0.0883018 -0.0637472 -0.536168  
H  1.1721    1.73341   -1.56426    0.143634  -0.31664    0.306572  
H  3.31511   2.31535   -2.33606    0.41643   -0.281501   0.560786  
36
Energy=-232.393197455 Properties=species:S:1:pos:R:3:forces:R:3
C  0.229192  -4.88455  -2.92289    0.595072  -1.21228    0.7513    
N  1.39904   -4.20821  -2.43647    0.57802   -0.251927  -0.755398  
C  2.67694   -4.91138  -2.33118    0.28332    1.71586   -0.599637  
C  1.21687   -3.08614  -1.69121    0.0653068  2.64191    1.71594   
C  0.482142  -3.0595   -0.479876   0.189516  -0.632243  -0.494965  
C  0.268414  -1.91489   0.271765   0.864248  -0.405621  -0.946277  
C  0.834438  -0.696925 -0.0946717  1.66599   -0.916139  -0.38746   
C  0.89691    0.359585  0.907548  -0.265413   2.40977   -1.83687   
C  0.957936   1.64371   0.455995   1.44038   -1.15217    0.00320164
C  1.16786    2.84374   1.26722   -0.546241   0.552153   0.00658078
C  2.38469    3.45691   1.59682   -1.53664    0.51854    0.493709  
C  2.33252    4.67446   2.27931    0.767657  -0.242579  -0.439688  
C  1.13982    5.25429   2.64552   -0.906578  -0.433202  -0.978845  
N  1.15166    6.56125   3.20047    0.961758  -0.233487   0.626929  
O  2.19925    7.18355   3.16293   -0.23855    0.0292261 -0.179968  
O  0.156662   6.93321   3.75969   -0.900849   0.525379   0.23023   
C -0.0793129  4.64347   2.29076   -0.262485   0.842762   0.634649  
C -0.0472043  3.48289   1.56833    0.594551   0.045674   0.705919  
C  1.66896   -0.707651 -1.28421   -1.38158    0.298581   1.03898   
C  1.82857   -1.84784  -2.04098   -0.709038  -0.0296919 -0.459863  
H -0.56444   -4.78686  -2.18869   -0.575207   0.468656  -0.384126  
H  0.570437  -5.89091  -2.7645    -0.506821  -1.2938    -0.717379  
H -0.0958076 -4.74368  -3.98154    0.408192   0.362923   0.846793  
H  2.63224   -5.94149  -2.0387    -0.383281  -0.458459   0.568694  
H  3.14076   -4.901    -3.31656    0.271637  -0.0766753 -0.304641  
H  3.34928   -4.3151   -1.66823   -0.596555  -0.62153   -0.297407  
H  0.151565  -4.02152  -0.075054  -0.194162   0.362851  -0.249187  
H -0.247744  -2.01326   1.189     -0.487432   0.0578113  0.690204  
H  0.836639   0.208194  1.97021   -0.0920214 -0.444603  -0.0349265 
H  1.06415    1.87716  -0.617438  -0.301238  -0.40023    0.51559   
H  3.30104    3.00994   1.33487    0.776112  -0.356352  -0.19895   
H  3.21081    5.27733   2.49583    0.108786  -0.433345  -0.0374402 
H -1.03549    5.10783   2.58969    0.693768  -0.200407  -0.250161  
H -0.956782   3.0004    1.30211   -0.461233  -0.20891   -0.235721  
H  2.09261    0.220314 -1.67176   -0.015079  -0.28608    0.41633   
H  2.30557   -1.69568  -3.01729    0.0960798 -0.542374   0.543855  
36
Energy=-233.008793985 Properties=species:S:1:pos:R:3:forces:R:3
C  6.60367   -1.29346    1.37918    0.528495  -2.15594    0.269411  
N  6.01523   -0.781366   0.20858    1.64934    0.694324  -0.547596  
C  6.81122   -0.701188  -0.985452  -0.106474   0.749394  -0.928451  
C  4.66899   -0.675222   0.101103  -2.5527     0.340027  -0.542587  
C  4.03886    0.596488  -0.0303378  1.21448   -0.819268  -0.777769  
C  2.69513    0.730182  -0.22335   -0.1689    -0.0218553 -0.0382143 
C  1.85078   -0.379723  -0.260003  -0.477446   0.273159  -0.692214  
C  0.402594  -0.321275  -0.410676   0.343791   0.144804   0.786299  
C -0.325819   0.752286  -0.0476633 -0.644679  -0.49264   -0.419635  
C -1.77208    0.849219  -0.0144337 -0.0682335 -0.325658  -0.193244  
C -2.61853   -0.28861   -0.167498   0.996196   0.463369  -0.00694625
C -3.97642   -0.136581  -0.0928238  0.141343  -0.281932  -0.433969  
C -4.50094    1.13184    0.101166  -0.219233   0.697516   0.282327  
N -5.92532    1.31508    0.0486581  0.913559  -0.703311   0.0285758 
O -6.56849    0.298181  -0.0197842 -0.897238  -0.572417  -0.0244606 
O -6.37359    2.42774    0.0379621 -0.321672   0.871708   0.0687435 
C -3.70182    2.25369    0.330068   0.453254  -0.416367  -0.684789  
C -2.32815    2.135      0.187424  -0.870708  -1.21178    0.579479  
C  2.47123   -1.6166    -0.237879  -1.30474   -0.816963   0.13148   
C  3.80354   -1.78229   -0.0183898  0.758981  -0.321686   1.07989   
H  5.87047   -1.87094    1.9395    -0.132846  -0.175816   0.118678  
H  6.89403   -0.488339   1.97912    0.744478   1.30568    1.27238   
H  7.50344   -1.96682    1.24822   -0.864534   0.600969  -0.316457  
H  7.88488   -0.401448  -0.893128  -1.00957   -0.254755   0.430881  
H  6.71956   -1.64674   -1.47921    0.609995  -1.09369   -0.463995  
H  6.33742   -0.0343596 -1.72903    0.164595   0.286978   0.525727  
H  4.67949    1.45516   -0.176488   0.0202053  0.0567141  0.367252  
H  2.32936    1.70918   -0.427409  -0.412623   0.493591   0.133059  
H -0.0842824 -1.27119   -0.612355   0.114222   0.223415  -0.172676  
H  0.136979   1.66795    0.229124   0.574993   0.440987   0.101945  
H -2.18836   -1.2809    -0.37233   -0.234649   0.704282   0.245178  
H -4.60503   -0.995006  -0.28379   -0.201813   0.199788   0.152932  
H -4.17599    3.20072    0.49689   -0.090501   0.199328   0.0633804 
H -1.71518    2.98761    0.364744   0.389292   0.277551  -0.0804126 
H  1.81804   -2.49432   -0.364792   0.456737   0.292168   0.137974  
H  4.09744   -2.80731    0.215336   0.504603   0.348326  -0.452175  
36
Energy=-232.427767074 Properties=species:S:1:pos:R:3:forces:R:3
C  0.108713   4.44676   -3.46867    0.216337   1.90189   -0.750752 
N  1.28055    4.00113   -2.83046    1.6776    -0.435188  -0.853525 
C  2.49546    4.77396   -2.7901    -0.204422   1.29256   -0.175414 
C  1.22925    2.9717    -1.95135   -0.0168801 -2.38952    2.00377  
C  1.89454    1.74013   -2.22011    0.331162   1.64445    0.0353994
C  1.93022    0.716612  -1.31907   -0.0221201 -0.109712   0.263202 
C  1.27465    0.804604  -0.0908028  0.596573  -0.111897   0.24221  
C  1.23256   -0.255928   0.907711  -0.439663  -0.948682  -0.532211 
C  1.4168    -1.55409    0.598327   0.80544    0.915922   0.354537 
C  1.34021   -2.73015    1.45097   -0.592226  -0.512805   1.27617  
C  2.3609    -3.18278    2.3386    -0.477871   1.18845   -1.30843  
C  2.11406   -4.24147    3.16972    0.144072  -0.38378   -0.176734 
C  0.880752  -4.87134    3.10751   -0.112054   0.420168   0.139343 
N  0.6954    -6.06023    3.89395   -0.580228   0.0640793 -0.337176 
O  0.599894  -7.07596    3.25239    0.0242685 -0.607208  -0.201781 
O  0.588016  -5.97345    5.0856     0.213683   0.140287   0.662917 
C -0.16511   -4.40858    2.30655    0.858676  -0.417276  -0.301537 
C  0.0861244 -3.38473    1.40653    0.985108  -0.0182792  1.36927  
C  0.718458   2.03448    0.214742  -0.685374  -0.641772   1.31253  
C  0.642386   3.06314   -0.672255  -0.862008   0.525579  -0.908122 
H -0.25204    5.3445    -2.96971   -0.400486   0.5924     0.0147744
H -0.62981    3.71391   -3.36884   -1.05468   -1.1762     0.0787965
H  0.189508   4.70621   -4.56699    0.420408  -0.375019   0.906218 
H  3.48839    4.30615   -2.57481   -1.3147    -0.18894   -0.218501 
H  2.5041     5.26913   -3.7393     0.663757   0.185646  -1.00102  
H  2.37414    5.63658   -2.10949    0.158459  -0.218593   0.53606  
H  2.54805    1.7065    -3.08085   -0.294846  -0.112533  -0.224213 
H  2.54713   -0.118015  -1.55713    0.0855732 -0.655374  -0.0807315
H  0.807157   0.0237676  1.86733    0.318475  -0.0960402 -0.0207245
H  1.75808   -1.85149   -0.363089   0.168803   0.202029  -0.941404 
H  3.35237   -2.70461    2.33943   -0.723646  -0.121371  -0.0341837
H  2.92096   -4.61794    3.78267   -0.212     -0.0800129  0.144775 
H -1.10122   -4.93092    2.32607   -0.240913  -0.0558296 -0.0188133
H -0.71003   -3.02673    0.79654   -0.158299   0.222214  -0.384302 
H  0.285296   2.13927    1.22199    0.0853421  0.100587  -0.53229  
H -0.0335712  3.86651   -0.373354   0.638681   0.259767  -0.338095 
36
Energy=-232.561165482 Properties=species:S:1:pos:R:3:forces:R:3
C  4.5815    4.70796  -0.905633   1.37591     0.597729   0.0285717 
N  3.71381   4.21397   0.0856243  0.286347    0.724973   1.18432   
C  3.17291   5.04876   1.12849    1.07322     1.17437    0.285477  
C  3.04712   3.05367  -0.125189  -1.60263    -2.74686   -0.307114  
C  3.29044   1.90693   0.685591  -0.263933    1.66779    0.0271497 
C  2.57712   0.75198   0.551448  -0.482106   -0.331048  -0.00462887
C  1.59018   0.614934 -0.424929  -1.47993     0.256212   0.934063  
C  0.611231 -0.486359 -0.562911   2.00185    -0.849303   0.15511   
C  0.25087  -1.33099   0.422808  -0.18307    -0.0839884 -0.773161  
C -0.377942 -2.62818   0.26773   -0.38646     0.0380098 -0.400487  
C -0.517675 -3.26344  -1.00171    0.336756    0.932591   0.607549  
C -1.08923  -4.50443  -1.07793   -0.154818    0.376415  -0.321803  
C -1.54855  -5.10523   0.0838405  0.0445806  -0.274161  -0.25537   
N -2.27775  -6.33757  -0.0439668  0.780317    0.524282   0.910273  
O -2.90778  -6.63651   0.938952  -0.84284    -0.623923   0.547703  
O -2.18184  -6.99844  -1.04053   -0.0166549  -0.21227   -0.803138  
C -1.36015  -4.54655   1.3495    -0.319863    0.581517  -0.526866  
C -0.849678 -3.26118   1.44245    0.509636   -0.980141  -1.2234    
C  1.28092   1.75788  -1.1414    -0.679498   -0.744318  -1.19175   
C  1.99181   2.91418  -1.05024    1.0999      0.633021  -0.687172  
H  4.92129   5.69954  -0.611801   0.136531    0.0706953  0.0227052 
H  4.04543   4.8112   -1.79694   -0.6222      0.254132  -1.98991   
H  5.51388   4.10853  -1.13255   -0.943489    0.107915   0.616526  
H  2.0826    5.28602   1.2062     0.699623   -0.581844  -0.590177  
H  3.53828   4.62704   2.04223   -0.413196   -0.456938   1.13144   
H  3.72593   6.00575   1.10833   -0.450973   -0.0568304 -0.29298   
H  3.92215   2.03751   1.55333    0.31627    -0.119558  -0.235185  
H  2.74721  -0.010132  1.2754     0.130397   -0.694098   0.133802  
H  0.542579 -0.795571 -1.60202   -0.553984    0.134657   0.113033  
H  0.383494 -1.07702   1.44611    0.270074    0.463964   0.565925  
H -0.194657 -2.75118  -1.92089   -0.117246   -0.325832   0.688902  
H -1.25417  -4.93971  -2.05356   -0.0295982  -0.269707   0.184124  
H -1.72019  -5.07835   2.20804   -0.0419833  -0.105888   0.189339  
H -0.701221 -2.83317   2.40623    0.00815588  0.359628   0.308784  
H  0.436757  1.68138  -1.84475    0.446732    0.207641   0.271867  
H  1.78569   3.63344  -1.84512    0.0681725   0.351167   0.696487  
36
Energy=-231.857534411 Properties=species:S:1:pos:R:3:forces:R:3
C  7.08436  -0.358219 -0.19101   -0.122112  -0.69044   -1.45496  
N  6.05948   0.127634  0.641324   0.547439  -0.0191026  1.14151  
C  6.35186   1.14172   1.61723   -0.511225   0.554007   0.518782 
C  4.76243  -0.101251  0.324353  -2.90011   -0.422472  -0.329764 
C  3.92427  -0.882875  1.17179    1.19107    1.23374   -0.140784 
C  2.59518  -1.06156   0.922156  -1.06027    0.132851  -0.319209 
C  1.98764  -0.519031 -0.21041   -0.736874   2.53578    0.258005 
C  0.548283 -0.297456 -0.625441  -0.348867  -2.48145    1.71135  
C -0.454483  0.392694 -0.0483364  0.276177   0.721564   0.66887  
C -1.90716   0.299201 -0.138803   0.054192  -1.08666   -1.38672  
C -2.89334   1.08041   0.533295   1.85398   -0.189386  -0.130941 
C -4.22018   0.847514  0.292861   0.0897894 -0.102831   0.359215 
C -4.57667  -0.168075 -0.580727  -0.218055   0.31629   -0.0673568
N -5.97379  -0.48429  -0.702034   0.85833   -0.225339  -0.697228 
O -6.19852  -1.65067  -0.905715  -0.52609   -0.838641  -0.0584372
O -6.79542   0.388721 -0.658823  -0.416603   0.640772   0.339202 
C -3.63925  -0.900396 -1.31181    0.147304  -0.11174    0.824418 
C -2.29268  -0.730103 -1.03048   -1.75454    1.07848    0.0196208
C  2.773     0.324592 -0.976442  -0.524001  -0.0702548 -1.13977  
C  4.10609   0.499944 -0.769565   1.40332   -0.577313  -0.553094 
H  7.21336  -1.42596  -0.0227375  0.0541999 -0.423728  -0.0922888
H  7.97387   0.113465  0.089589   1.49935    0.720348   0.269146 
H  6.96286  -0.226557 -1.30817   -0.252626   0.13807    0.916415 
H  7.07664   0.907873  2.43645   -0.446653  -0.237305  -0.802056 
H  6.66835   1.99963   1.06039    0.93873    0.907673  -0.182473 
H  5.42803   1.52941   2.08446    0.153747  -0.707752   0.0228932
H  4.32189  -1.16954   2.13553    0.0963336 -0.329158  -0.164644 
H  2.02419  -1.56147   1.6691    -0.504696  -0.479432   0.199034 
H  0.334463 -1.18234  -1.21818   -0.505807   0.236483  -0.482079 
H -0.261674  1.21378   0.598096   1.00254    0.535593   0.696428 
H -2.59495   1.84865   1.26296   -0.0310846 -0.43349   -0.526698 
H -4.95452   1.39759   0.864418  -0.156305  -0.0856955 -0.237609 
H -3.98721  -1.65574  -1.9885    -0.0852965 -0.14979   -0.177721 
H -1.57464  -1.28428  -1.58854    0.223174  -0.179281  -0.0354469
H  2.27184   0.832282 -1.81564    0.444999  -0.161864   0.342139 
H  4.62875   0.991357 -1.59237    0.266536   0.25148    0.692259 
36
Energy=-231.450272745 Properties=species:S:1:pos:R:3:forces:R:3
C  1.78495   -1.71738    5.36073  -1.76082    0.542649  -0.204279 
N  2.67019   -1.87864    4.27933   0.472764  -0.783038   1.67126  
C  3.53201   -3.02947    4.26271   1.2101    -0.0458524 -0.135376 
C  2.46244   -1.20716    3.12125  -0.131887   1.23057   -2.69408  
C  3.40175   -0.244383   2.64972  -0.182877  -1.83416    0.540253 
C  3.26154    0.386455   1.44842  -0.3064     0.534081  -1.32901  
C  2.15795    0.152748   0.627672 -3.09559   -0.792275  -0.8153   
C  1.46228    0.633061  -0.653751  2.84813    1.05741   -0.606116 
C  0.2423     0.683893  -1.22293   1.14836    0.343425   1.90124  
C -0.163517   1.25336   -2.49854   0.700827   0.21115   -1.38398  
C -0.413823   2.6344    -2.75281   0.375832  -1.1814     1.24156  
C -0.678507   3.05012   -4.02939  -0.416782   0.0543343  0.1778   
C -0.726776   2.10911   -5.04616   0.13976    0.299228  -0.0433502
N -1.15175    2.55172   -6.34623   0.725759  -0.894794   0.275572 
O -1.60003    1.67426   -7.04017  -0.555622  -0.360792  -0.816563 
O -0.992408   3.69329   -6.67868  -0.0683715  0.780672   0.0450779
C -0.412999   0.763302  -4.84646  -0.731364   0.329393   0.474142 
C -0.213211   0.309499  -3.55203   0.324464   1.60592   -0.383198 
C  1.3013    -0.855668   1.03331  -0.972091  -0.429221   0.193135 
C  1.39874   -1.48201    2.23701  -0.504241  -0.193977   1.3117   
H  1.70792   -0.662213   5.61709  -0.110481   0.278197   0.0176514
H  2.19521   -2.21157    6.1853    0.486827  -0.765369   1.35137  
H  0.724419  -2.08919    5.22962   0.657251   0.0930677 -0.182401 
H  3.43726   -3.79126    5.07622  -0.362712   0.970176  -0.649414 
H  3.44251   -3.48668    3.29876  -0.404699  -0.933726  -0.598662 
H  4.58533   -2.69511    4.23449   0.0436924  0.0188337  0.524009 
H  4.34299   -0.169772   3.17658  -0.160274   0.296781   0.168555 
H  4.06915    1.00101    1.12601   0.248166   0.722679  -0.222698 
H  2.34735    0.884864  -1.23108  -0.382454   0.820285  -1.03794  
H -0.626775   0.36726   -0.699779 -0.593229  -0.301278   0.832143 
H -0.422672   3.36153   -1.92646   0.161638  -0.57126   -0.424625 
H -0.937984   4.08661   -4.1933    0.0830393 -0.0847186 -0.287166 
H -0.447446   0.0947477 -5.68394   0.0380806 -0.147679  -0.178428 
H  0.0298472 -0.715559  -3.39614   0.0297699 -0.38586    0.267442 
H  0.483262  -1.11099    0.341374  0.382981  -0.10588    0.761144 
H  0.519573  -2.06752    2.51252   0.662444  -0.377574   0.238538 
36
Energy=-232.768414854 Properties=species:S:1:pos:R:3:forces:R:3
C  2.70997   0.143973    5.50994   -0.891908   1.35784    0.236929   
N  3.19246  -0.609201    4.42397    0.642377  -0.652854   0.309957   
C  4.03131  -1.75648     4.65382    1.16182    0.543485   0.526529   
C  2.56769  -0.535957    3.22418   -1.27041   -0.0652959 -2.85765    
C  3.23586  -0.0182543   2.07652    0.254647  -1.15519    1.2581     
C  2.66227  -0.00852443  0.838935  -0.210123  -0.04142   -0.219424   
C  1.36154  -0.469956    0.635586   0.241192  -0.326191  -0.455152   
C  0.65444  -0.441211   -0.638234   0.0792195  0.829511  -0.231323   
C  0.927602  0.455523   -1.60578    0.184495  -1.14896    0.0482845  
C  0.263658  0.631483   -2.88605   -0.947937  -0.190234  -0.50434    
C  0.122353 -0.392257   -3.86918    0.511419   0.347105   1.40462    
C -0.616484 -0.151238   -4.99549    0.431083  -0.0731966 -0.168807   
C -1.18853   1.09948    -5.16904   -0.151989  -0.295196  -0.171178   
N -1.83067   1.37219    -6.42602   -0.211189   0.418022   1.17226    
O -1.99008   2.54577    -6.64903   -0.2115     0.864452  -0.703316   
O -2.20785   0.470878   -7.12206    0.0271341 -0.675462  -0.441185   
C -1.13398   2.09777    -4.19437    0.823583  -0.297196  -0.228348   
C -0.33251   1.90028    -3.08081   -0.586372  -1.24922   -0.797885   
C  0.751377 -1.06785     1.7244    -1.39325   -0.102609  -0.768465   
C  1.28535  -1.06763     2.97563   -0.0936012  0.720076   1.09782    
H  3.40774   0.951894    5.72304    0.177441   0.437752   0.121121   
H  2.68623  -0.479587    6.34843   -0.238626  -0.892284   1.65918    
H  1.69062   0.62466     5.40987    0.939025  -0.705991  -0.381175   
H  3.67712  -2.61205     5.28125   -0.289296   0.741735  -0.434768   
H  4.36496  -2.09784     3.69548   -0.24004   -0.610618  -0.643084   
H  4.98212  -1.39282     5.08483   -0.211903  -0.11474    0.482319   
H  4.29386   0.185192    2.16778   -0.0720702  0.355796   0.111034   
H  3.27697   0.288181    0.0216458  0.105909   0.383743  -0.546303   
H -0.25605  -1.03226    -0.679951   0.226669  -0.0353653 -0.172169   
H  1.77201   1.09767    -1.54366    0.586219   0.474901   0.500102   
H  0.625486 -1.36283    -3.74079   -0.338374   0.640983   0.129567   
H -0.65278  -0.910991   -5.76359   -0.245602   0.179626  -0.0905962  
H -1.62004   3.03407    -4.38572   -0.134553   0.183909  -0.000346905
H -0.291246  2.65796    -2.33358    0.218924   0.220318   0.36499    
H -0.236333 -1.52084     1.54444    0.41578    0.226489   0.277672   
H  0.585909 -1.35254     3.76384    0.711799  -0.293719   0.115028   
36
Energy=-231.494720513 Properties=species:S:1:pos:R:3:forces:R:3
C -3.71546   -1.5538    2.91252  -1.59156   -1.3159    -0.0174097
N -2.57742   -2.13428   2.32345   1.11293   -1.40039    0.63162  
C -2.53078   -3.50608   1.88572  -1.30906   -0.583111  -0.149418 
C -1.58414   -1.35051   1.8394    2.40501    1.81233   -1.12725  
C -0.280724  -1.37381   2.41571  -1.40516   -0.867099  -0.572567 
C  0.759987  -0.659121  1.89912   0.765321   0.609603  -0.722373 
C  0.592786   0.174897  0.793403 -0.200303  -1.14434   -2.66991  
C  1.52677    0.871467 -0.182683  2.13953   -0.287589   2.39828  
C  2.3926     0.416251 -1.10898  -0.984785  -0.37764    1.63453  
C  3.60677    1.02058  -1.63284   0.449975   1.68413   -0.45099  
C  4.92091    0.810639 -1.1195   -1.82737   -0.526711   0.11245  
C  5.97932    1.47451  -1.6777    0.0580881  0.401779   0.270208 
C  5.74359    2.36305  -2.71529  -0.296785   0.256081   0.303804 
N  6.8325     3.17416  -3.18708  -0.049107  -0.700574  -0.476463 
O  7.11826    2.97987  -4.34165   0.311964   0.255714  -0.857121 
O  7.39643    3.92936  -2.44496   0.0546492  0.235084   0.539325 
C  4.4835     2.53574  -3.29138   0.302703   0.0357956  0.685555 
C  3.38859    1.92902  -2.69601   1.55945   -0.84541    0.141741 
C -0.641774   0.118523  0.170523 -0.173015   1.00662   -0.516236 
C -1.70573   -0.561368  0.676925 -1.31885    0.270804   0.90604  
H -4.51563   -1.50498   2.17606  -0.707931   0.0610992 -0.179249 
H -3.48721   -0.573281  3.19347   0.422709   1.44016    0.505714 
H -4.1491    -2.07842   3.81633   0.760673   0.0993174 -0.769794 
H -1.57719   -4.0012    1.57485  -0.6141     1.14459    0.528387 
H -2.99249   -4.03824   2.69187   0.125539  -0.969476   0.800964 
H -3.27233   -3.66715   1.08184   0.303162   0.115032  -0.510701 
H -0.0801567 -2.13295   3.15906  -0.0830027  0.275887   0.268062 
H  1.72212   -0.82781   2.32302   0.643482   0.23308    0.255836 
H  1.72025    1.80618   0.335918  0.452842   0.566774  -0.645543 
H  2.26218   -0.531931 -1.57069  -0.421176  -0.994342   0.0171616
H  5.08468    0.140835 -0.261488 -0.256672   0.324058  -0.596906 
H  6.95664    1.36042  -1.23011   0.0504948  0.104082  -0.223769 
H  4.3782     3.22256  -4.10791  -0.0632673  0.129741  -0.204383 
H  2.42646    2.05553  -3.13467  -0.46946    0.0627395  0.0715589
H -0.748224   0.699903 -0.7589   -0.179834  -0.337151   0.459726 
H -2.66184   -0.311937  0.212913  0.0329073 -0.774784   0.159119 
36
Energy=-231.194458287 Properties=species:S:1:pos:R:3:forces:R:3
C  5.69358   3.56658   0.850366   0.207523    0.547465   1.44706  
N  4.66868   3.47656  -0.109307  -0.991892    0.9235    -0.488074 
C  4.85253   3.93567  -1.46008    0.266392   -0.3399    -0.478178 
C  3.60025   2.67732   0.124928  -2.58518    -1.52816    0.309768 
C  2.28863   3.22029   0.253058   1.38936    -0.156697  -1.01254  
C  1.18393   2.43487   0.406208  -1.11186    -0.990932   0.152454 
C  1.28389   1.0459    0.489557   1.21054    -3.48977   -1.44038  
C  0.449807 -0.256656  0.529146  -2.82512     3.10695    0.258473 
C  0.364225 -1.46406  -0.0622564  0.894258    0.754634  -0.691843 
C -0.715706 -2.43849  -0.146553  -1.04757     0.504503   1.25082  
C -1.12362  -3.18837  -1.28929    1.3059      1.1519     0.585336 
C -2.18367  -4.04814  -1.19114   -0.274389    0.372707  -0.221256 
C -2.85838  -4.14804   0.0156922  0.146243   -0.276663   0.44762  
N -4.04321  -4.95938   0.0739501  0.312352    0.528315  -0.154601 
O -4.8327   -4.77934  -0.818644  -0.48216    -0.14273   -0.597393 
O -4.19519  -5.7043    1.0019    -0.0526147  -0.469004   0.692042 
C -2.44052  -3.48731   1.17257   -0.0630777   0.288997  -0.610338 
C -1.41572  -2.55878   1.07766   -0.377827   -1.43648   -0.962075 
C  2.54005   0.511969  0.260929   0.970696   -0.573377   0.341006 
C  3.66351   1.26849   0.133621   1.30782     0.423372   0.834712 
H  5.94608   4.61467   1.00136    0.0974542   0.351812   0.20349  
H  6.54153   3.09172   0.465731   1.89802    -0.919816  -0.338975 
H  5.49584   3.13765   1.8785    -0.384736    0.298059  -1.34535  
H  4.41419   4.91332  -1.78126    0.204437   -0.567581   0.667993 
H  5.91397   3.92846  -1.5999     0.888518    0.674038  -0.253416 
H  4.54336   3.16961  -2.19467   -0.493415    0.179801   0.3533   
H  2.16089   4.26903   0.0230342  0.00974907  0.0356545  0.370505 
H  0.236213  2.91943   0.37622   -0.699773    0.154045   0.282128 
H -0.422414  0.184541  1.00311   -1.0617     -1.05683    0.255318 
H  1.18333  -1.87786  -0.598047   1.03223     0.19102   -0.654999 
H -0.609792 -3.0594   -2.25417   -0.162531   -0.0497311  0.681169 
H -2.5255   -4.553    -2.08376   -0.111357   -0.144854   0.206582 
H -2.99632  -3.62948   2.07833   -0.0819063  -0.0705095  0.23298  
H -1.09191  -2.05553   1.95857    0.154832    0.373993   0.180768 
H  2.60645  -0.58699   0.228656   0.408308    0.769634   0.0376292
H  4.59607   0.705711  0.206229   0.102488    0.582636  -0.541728 
36
Energy=-232.614864099 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76864   0.523096  -1.11183    1.08305    0.786575   0.749442 
N  5.63283   0.765706  -1.90594    0.481721   1.31155   -1.04329  
C  5.74371   0.93589   -3.33178    1.00253    1.04194   -0.0537086
C  4.40467   0.445805  -1.43214   -2.96559   -0.760278   0.885121 
C  3.42496   1.45171   -1.18737    1.09418   -0.520592  -1.21573  
C  2.15457   1.15367   -0.789871  -0.223079  -0.170352   0.0743606
C  1.7541   -0.162341  -0.557717  -0.533875   0.213329  -0.565488 
C  0.437702 -0.562514  -0.077731  -0.24929    0.446063   0.881266 
C -0.345173  0.243425   0.66555    0.690455  -0.28754    0.205821 
C -1.57363  -0.0269915  1.39741   -0.918199  -1.1802    -0.197694 
C -1.72503  -0.0493314  2.81556    1.11732    0.37422   -1.31397  
C -2.94062  -0.360827   3.36132    0.157408  -0.190377   0.0976396
C -3.99427  -0.678236   2.51827   -0.0980008  0.278673   0.188621 
N -5.21519  -1.13986    3.12066    0.140929   0.365608  -0.998111 
O -5.78165  -1.99765    2.49158   -0.609264  -0.706123  -0.184594 
O -5.6178   -0.632398   4.13036    0.0446672  0.218731   0.782498 
C -3.90217  -0.592884   1.12767    0.477795  -0.508105   0.462751 
C -2.66371  -0.349963   0.554439  -0.441558   0.559897   1.56905  
C  2.66892  -1.14463   -0.894624  -0.976693  -1.13787    0.646051 
C  3.95041  -0.878917  -1.26592    1.21445    0.115681   0.552038 
H  7.63374   0.981734  -1.58753    0.114183   0.149883  -0.0342214
H  6.9372   -0.507971  -1.08114    0.723516  -2.00239    0.447977 
H  6.75641   0.90146   -0.0456048 -0.566965  -0.118705  -1.10606  
H  5.93156   0.0679508 -4.01186   -0.222724   0.176659   0.833141 
H  4.87777   1.48386   -3.64184   -0.886486  -0.161786  -0.426001 
H  6.5365    1.68462   -3.5133     0.244745  -0.454318  -0.0164803
H  3.65051   2.4556    -1.51965    0.160288   0.085566   0.345331 
H  1.45902   1.95866   -0.744415  -0.467029   0.355878   0.330862 
H  0.214969 -1.62286   -0.155975  -0.113911   0.183418  -0.0463555
H -0.100762  1.26628    0.818082   0.727131   0.759951  -0.0660749
H -0.865389  0.15482    3.47205   -0.454321  -0.0524854 -0.549436 
H -3.0196   -0.445005   4.43612   -0.282074   0.0348343 -0.0777218
H -4.76497  -0.830001   0.537002  -0.188525  -0.0280959 -0.143546 
H -2.59026  -0.2806    -0.50571    0.256071  -0.0643075 -0.386791 
H  2.32339  -2.18669   -0.805735   0.34812    0.420664  -0.0246331
H  4.61098  -1.74797   -1.25812    0.119025   0.464406  -0.602063 
36
Energy=-231.939257047 Properties=species:S:1:pos:R:3:forces:R:3
C -2.90181    2.57981   -2.85985   -1.21505   -1.36241    -0.99292  
N -2.74553    2.53375   -1.46262   -1.16896    0.906946    1.12985  
C -3.8534     2.74601   -0.568503  -0.774724  -0.480841   -0.0440116
C -1.63591    1.98857   -0.908791   2.43986   -1.12157     1.36308  
C -0.730555   2.77956   -0.14312   -1.88904   -0.506477   -0.0657286
C  0.34925    2.24337    0.495041   0.856255  -0.72642     0.508498 
C  0.652991   0.885362   0.396524   0.615846  -1.31129    -1.41037  
C  1.80553   -0.0405455  0.715313   0.515683   0.862545    1.37295  
C  2.67302   -0.794626   0.0126637 -1.87455    0.995918    0.50459  
C  3.73418   -1.66154    0.494882   0.672976  -0.411465    1.19757  
C  3.5228    -2.94089    1.08914   -0.619275   1.32213    -0.653052 
C  4.59392   -3.66085    1.544     -0.141526  -0.00813338  0.347838 
C  5.86342   -3.11332    1.44281    0.521266   0.317852   -0.330405 
N  6.97307   -3.80744    2.03616   -0.944897  -0.0466955  -0.182214 
O  6.70703   -4.88078    2.51533    0.242888  -0.827292    0.414293 
O  8.05125   -3.2818     2.05412    0.742843   0.352494   -0.0630707
C  6.11439   -1.89959    0.799847  -0.680005   0.0334786   0.494219 
C  5.03931   -1.12275    0.397229  -0.269906  -1.63669    -0.122162 
C -0.279859   0.099618  -0.257459   0.282871  -0.977517   -0.338863 
C -1.34969    0.607768  -0.926751  -0.599616   0.369134   -1.12493  
H -2.29923    1.80159   -3.32493    0.0811904 -0.222891   -0.0948631
H -2.54252    3.50043   -3.20018    0.509907   1.69149    -0.928402 
H -3.95125    2.45013   -3.26237    0.820129   0.0266746   0.733781 
H -3.78041    3.47982    0.272505   0.437617  -0.41652    -0.873891 
H -4.66209    2.99554   -1.22426   -0.677735   0.827788   -0.157732 
H -4.2156     1.78877   -0.15068    0.425793  -0.027258    0.406099 
H -1.03099    3.79156    0.0906951  0.205445   0.100691   -0.296003 
H  0.902211   2.88764    1.1377     0.704299   0.311649    0.148377 
H  1.80589   -0.0727475  1.80114    0.767012  -0.35283     0.255112 
H  2.6372    -0.836798  -1.04855   -0.186034   0.438764   -0.902724 
H  2.5037    -3.33933    1.20882    0.599085   0.362689   -0.209945 
H  4.41028   -4.59434    2.0572     0.29752   -0.0190166  -0.0768227
H  7.12506   -1.54727    0.737007   0.212326   0.0773027  -0.0376494
H  5.22687   -0.198115  -0.0967206 -0.146104   0.474636   -0.086095 
H -0.0943513 -0.986077  -0.25369   -0.250983   0.5339     -0.237101 
H -1.84582   -0.10384   -1.58942   -0.512412   0.449227    0.352694 
36
Energy=-233.865819402 Properties=species:S:1:pos:R:3:forces:R:3
C  5.35567   3.47006   -1.93564   0.177062  -0.463679   0.174179 
N  5.00378   2.12141   -2.34135  -0.163373   0.0155898 -0.125186 
C  5.86577   1.41784   -3.2734   -0.499732   0.197728   0.694719 
C  3.99202   1.43904   -1.72357  -0.830481  -0.649023   0.339528 
C  2.74194   2.05859   -1.47038   0.690795   0.391612  -0.543887 
C  1.72298   1.4179    -0.827708  0.147312  -0.423153   0.226467 
C  1.86723   0.102536  -0.368753 -0.105537  -0.303273  -0.066904 
C  0.822257 -0.633509   0.311446  0.225966   0.164267  -0.186936 
C -0.404627 -0.222957   0.689657  0.425445   0.39529    0.155428 
C -1.37313  -0.977315   1.43909   0.0905671 -0.612102   0.0293433
C -1.13298  -2.26355    1.98195   1.25396    0.461143  -0.159856 
C -2.05798  -2.94205    2.71033  -0.482758  -0.528771   0.0744501
C -3.33337  -2.39354    2.84367  -0.173903  -0.324316   0.191153 
N -4.35011  -3.15375    3.51334   0.527519  -0.155405   0.17476  
O -4.10932  -4.31644    3.82826  -0.206169   0.815313  -0.277299 
O -5.38265  -2.56265    3.74764  -0.470101  -0.217276   0.153828 
C -3.61802  -1.12743    2.34708  -0.1026     0.21947   -0.272779 
C -2.63661  -0.439745   1.65743  -0.652386   0.497628   0.0133868
C  3.08336  -0.548341  -0.671339 -0.553663   0.220741   0.0748067
C  4.09116   0.0640685 -1.35452   0.542169   1.17236   -0.247113 
H  6.36424   3.42228   -1.52547   0.337507   0.134048   0.0247317
H  4.7208    3.81863   -1.11461  -0.0977619 -0.131614  -0.403975 
H  5.36923   4.19003   -2.75643  -0.232222  -0.111799  -0.0669598
H  6.86762   1.27317   -2.88838   0.349893   0.0686869  0.061401 
H  5.42037   0.459037  -3.47968  -0.0731443 -0.370311  -0.0213526
H  5.8771    1.9499    -4.20414   0.285136   0.497501  -0.522637 
H  2.55776   3.04613   -1.89667   0.198338  -0.17529    0.325951 
H  0.79787   1.92726   -0.675462 -0.375512   0.213796   0.0157213
H  1.08588  -1.65027    0.497057  0.175306  -0.579155   0.143877 
H -0.654063  0.811522   0.500952 -0.265372   0.0180736 -0.0399986
H -0.126208 -2.67134    1.90436  -0.277782   0.0138464 -0.0918619
H -1.87706  -3.92704    3.14956   0.043735   0.428694  -0.217638 
H -4.60957  -0.687913   2.44866   0.281237  -0.265726   0.106689 
H -2.87755   0.550531   1.2664    0.121368  -0.294409   0.100995 
H  3.2507   -1.55951   -0.364768 -0.150272  -0.398685   0.176097 
H  5.01763  -0.47124   -1.53313  -0.160546   0.0782004 -0.013131 
36
Energy=-233.350673748 Properties=species:S:1:pos:R:3:forces:R:3
C  6.29253    0.971354   2.51725    0.972191   0.004536  -0.766681  
N  5.95414    0.189315   1.34079   -0.318691   0.211128  -0.19588   
C  6.95385   -0.612786   0.657827  -0.228871   0.0975792  1.35746   
C  4.64419    0.0446666  0.974645  -1.34823   -0.207951  -0.625465  
C  3.77907    1.16567    0.900033   1.06568   -0.0710062  0.133982  
C  2.45993    1.05301    0.56995   -0.350868  -0.613428  -0.185578  
C  1.88376   -0.193997   0.296747   0.462572  -0.0777186 -0.439107  
C  0.514592  -0.390709  -0.137601  -0.552501   0.411246  -0.113305  
C -0.348698   0.487085  -0.68628    1.75729   -0.218082   0.128642  
C -1.72465    0.253126  -1.04849   -1.29237   -0.535539  -0.271037  
C -2.22091   -0.517105  -2.12888    1.72415   -0.366837   0.457324  
C -3.54704   -0.727174  -2.33813   -0.938689   0.120408  -0.271499  
C -4.46284   -0.073329  -1.51409   -0.237159   0.187582   0.454393  
N -5.86776   -0.206512  -1.777     -0.170341   0.54972    0.124406  
O -6.64926    0.586724  -1.25829    0.699084  -0.733247  -0.323455  
O -6.17376   -1.08954   -2.54968   -0.470895  -0.0784425 -0.0360864 
C -4.03133    0.679307  -0.428725  -0.0207775  0.360966  -0.00777349
C -2.67404    0.82831   -0.211325  -0.286401   0.498989   0.396572  
C  2.74803   -1.31075    0.303868  -0.527161   0.507955   0.0696969 
C  4.07747   -1.20575    0.584953   0.842045   0.852295   0.74163   
H  7.30202    1.3365     2.32933    0.175965   0.302619   0.137248  
H  6.3635     0.366428   3.42702   -0.363115  -0.10963   -0.00552146
H  5.65229    1.84222    2.67192   -0.0829653 -0.419842  -0.0844166 
H  7.54479   -0.0645515 -0.0654215 -0.0460584  0.313073  -0.180817  
H  7.60071   -1.00276    1.42577    0.680758  -0.253347   0.234304  
H  6.47485   -1.4609     0.209765  -0.0680224 -0.17145   -0.501445  
H  4.21132    2.16153    1.01092   -0.158913  -0.315061   0.233958  
H  1.85719    1.93175    0.515251  -0.273723   0.380834  -0.0230145 
H  0.168098  -1.38346    0.0416697 -0.286971  -0.651333  -0.0495244 
H  0.0152685  1.49054   -0.855312  -0.102821   0.233069   0.00159243
H -1.50226   -1.0525    -2.74758   -0.0757623  0.265275   0.0380959 
H -3.94046   -1.33494   -3.1577     0.304162   0.226007   0.312171  
H -4.73788    1.1913     0.223429   0.068543  -0.299973  -0.25616   
H -2.35026    1.42897    0.640719  -0.0281493 -0.22746   -0.263733  
H  2.37486   -2.28944    0.0862614 -0.350102  -0.283027  -0.16786   
H  4.6908    -2.10024    0.607871  -0.172886   0.110094  -0.0531104 
36
Energy=-232.58391737 Properties=species:S:1:pos:R:3:forces:R:3
C  4.39718  -2.05003    4.5685   -1.09752    0.500145  -0.300921  
N  4.47947  -1.01382    3.55352   0.790557  -0.0475275 -0.3131    
C  5.7401   -0.317652   3.36815  -0.383185  -0.488765   0.541502  
C  3.50136  -0.817295   2.61777  -1.03648    0.269151  -0.937361  
C  2.1359   -0.745226   2.9932    1.12706   -0.115403   0.597132  
C  1.1328   -0.582618   2.08261  -0.429419   0.0198522 -1.43528   
C  1.40457  -0.489972   0.711777  2.0155     1.51226   -0.890216  
C  0.576419 -0.186551  -0.470568 -1.89879   -0.0940158  0.302536  
C  0.42514   0.81472   -1.36018   2.06437   -0.643109   1.28987   
C -0.569844  0.975662  -2.39514  -1.23119   -0.337857  -0.840762  
C -0.427056  0.901383  -3.80257   1.50255   -0.672318   1.13905   
C -1.4732    1.03743   -4.65907  -0.8842     0.586806  -0.563383  
C -2.72377   1.36532   -4.13578  -0.029462  -0.471254   0.362075  
N -3.81129   1.60375   -5.04186  -1.05183   -0.295072  -0.0623296 
O -4.74223   0.803879  -5.0926    1.01549    0.755584   0.147706  
O -3.735     2.63314   -5.67822  -0.0881856 -0.156438  -0.198372  
C -2.92414   1.43271   -2.76246  -0.239354   0.189242  -0.15622   
C -1.849     1.2348    -1.91593  -0.417402   0.100773   0.351932  
C  2.76405  -0.495001   0.32975  -0.18371    0.0893017  0.598774  
C  3.77795  -0.608616   1.23338   0.376316  -0.70012    1.32529   
H  3.54069  -2.66374    4.2901   -0.029555  -0.217098   0.0300835 
H  4.14046  -1.60953    5.53737   0.358184  -0.0387732  0.175439  
H  5.26134  -2.71207    4.65307   0.154223   0.42422   -0.183242  
H  5.88737   0.0713285  2.36821  -0.0647779 -0.0886567  0.059247  
H  5.77398   0.49376    4.07575   0.0855424  0.682041   0.29612   
H  6.52669  -0.991121   3.64601   0.714137  -0.385519  -0.128645  
H  1.89212  -0.716329   4.0565    0.0730775 -0.295972  -0.327421  
H  0.123009 -0.521071   2.42171  -0.500672   0.0920727  0.137863  
H -0.118443 -0.99494   -0.508367 -1.02511   -0.510037  -0.604246  
H  1.13286   1.62959   -1.30456   0.232821   0.228374  -0.00838045
H  0.543128  0.611564  -4.20339  -0.11686    0.195383   0.105035  
H -1.37767   0.963553  -5.74593   0.160961  -0.0247093  0.485304  
H -3.89737   1.68445   -2.34281   0.221002  -0.144039  -0.260519  
H -2.02031   1.29867   -0.839747  0.121207  -0.0483244 -0.346553  
H  3.04052  -0.409914  -0.700187 -0.118801   0.114994  -0.403761  
H  4.80433  -0.638883   0.883477 -0.186495   0.0148113  0.0157477 
36
Energy=-232.866561909 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88536   -0.561338  0.995419   -0.290563  -1.01625    0.47272    
N  5.77044   -0.236222  1.8695      0.592264   0.684139   0.299853   
C  6.03245    0.44906   3.12208    -0.105257  -0.298724  -0.625166   
C  4.47732   -0.31633   1.4309     -1.38427   -0.0505057 -0.366248   
C  4.00225   -1.47566   0.766897    0.927382   0.271145   0.717206   
C  2.7285    -1.57615   0.288076   -1.23756    0.499305  -0.120725   
C  1.81804   -0.519997  0.419353    0.514194   2.60375   -0.0988363  
C  0.461146  -0.29732  -0.11155    -0.525162  -1.75052   -0.484987   
C -0.171331   0.52272  -0.974307    1.56548    1.11401   -0.287621   
C -1.52138    0.524186 -1.49467    -0.677088  -0.599325   0.785429   
C -2.08609    1.27848  -2.55246     1.93975   -0.0312956 -0.116245   
C -3.39578    1.19153  -2.90412    -0.741733   0.122401   0.00574136 
C -4.24307    0.402778 -2.12615    -0.230267   0.10633   -0.258707   
N -5.64763    0.394409 -2.42158     0.173475   0.0440883 -0.500599   
O -6.0563     1.04392  -3.38082     0.29791   -0.439873   0.790975   
O -6.33353   -0.295742 -1.69793    -0.497742   0.0301221 -0.0240973  
C -3.73914   -0.372034 -1.08865     0.0206304 -0.0853401  0.374907   
C -2.39062   -0.302208 -0.791451   -0.891687  -0.605905   0.351826   
C  2.25746    0.615035  1.13543     0.233605  -0.482709  -0.250518   
C  3.51162    0.708986  1.6605      1.48141   -0.493686   0.0600102  
H  6.81313   -1.64108   0.866352    0.320411  -0.301667  -0.407928   
H  7.84876   -0.387841  1.48573    -0.349516   0.28578   -0.115085   
H  6.862     -0.10997   0.00145944 -0.136687   0.306181   0.217057   
H  5.73012    1.48895   3.11316     0.128443   0.327398   0.0387349  
H  5.50548   -0.069535  3.90541    -0.44619   -0.117747   0.409056   
H  7.07637    0.346767  3.34405     0.544036   0.225848   0.0748976  
H  4.64952   -2.35351   0.730864   -0.116251   0.376289  -0.250116   
H  2.41935   -2.47758  -0.191831   -0.169851  -0.41266   -0.292258   
H -0.0826132 -1.13092   0.272105   -0.963346  -0.740082  -0.0321445  
H  0.390766   1.36644  -1.34868     0.44097    0.128324  -0.211747   
H -1.41437    1.86534  -3.17719    -0.0866775  0.0463508  0.234678   
H -3.83812    1.75498  -3.73038     0.325993  -0.196282   0.325625   
H -4.39118   -0.994356 -0.47691     0.0541817  0.208604  -0.336025   
H -2.01084   -0.910719  0.0314022  -0.230583   0.265414  -0.324836   
H  1.60535    1.4495    1.28666    -0.391968   0.181448  -0.0554085  
H  3.80868    1.61675   2.17482    -0.0877315 -0.204352   0.000581906
36
Energy=-232.987051328 Properties=species:S:1:pos:R:3:forces:R:3
C  5.06619   0.748974    4.41326  -0.68213   -0.181908    -0.0790416
N  4.83808  -0.204486    3.34252   0.835844   0.000883717 -0.111282 
C  5.63751  -1.41529     3.29874  -0.425199   0.66442      0.0046124
C  3.76997  -0.0949654   2.49512  -1.02168    0.139529    -0.927607 
C  3.43075   1.14908     1.90526   0.908443  -0.461682     0.727024 
C  2.35339   1.30046     1.08174  -1.03644   -0.627545    -0.544234 
C  1.5101    0.222623    0.7838    1.37033   -1.64319     -0.447198 
C  0.410208  0.102261   -0.180291 -0.702848   1.16788     -0.42587  
C  0.317246 -0.141524   -1.5027    1.04536    0.0274936    1.41376  
C -0.858928  0.00996181 -2.31795  -1.05343   -0.118792    -0.154945 
C -2.19517  -0.11049    -1.86328   1.07715    0.307439     1.23203  
C -3.27042   0.103402   -2.66616  -0.805377  -0.0114763   -0.779937 
C -3.05076   0.352569   -4.02075   0.441147  -0.0634801   -0.213716 
N -4.17185   0.47869    -4.9083   -0.565998  -0.551277    -0.537574 
O -4.36904  -0.405595   -5.73786   0.390031   0.914958     0.743619 
O -4.87743   1.4498     -4.73651  -0.0921689 -0.0991459   -0.132037 
C -1.76101   0.499115   -4.51647  -0.0555931 -0.275867    -0.176946 
C -0.688655  0.329138   -3.66039   0.44137   -0.0232991   -0.461314 
C  1.87318  -1.03568     1.312     0.0251014  0.625443    -0.167018 
C  2.97363  -1.21022     2.09685   0.996672   0.686174     1.18547  
H  4.48968   0.404089    5.2714   -0.0309823 -0.00726889   0.499818 
H  4.65096   1.72849     4.15483   0.326478  -0.176895    -0.0874667
H  6.10758   0.833551    4.73041  -0.0642457 -0.0399521   -0.425602 
H  5.13079  -2.27501     3.71942  -0.0359029 -0.259558     0.278999 
H  5.88804  -1.61599     2.27054  -0.0341862 -0.253922    -0.527408 
H  6.56473  -1.22268     3.8014    0.392417  -0.043804     0.490349 
H  4.11661   1.98786     2.03525  -0.353723  -0.180463     0.16469  
H  2.15199   2.25691     0.653839 -0.105074   0.422205    -0.270539 
H -0.479939  0.378278    0.338559 -1.02998    0.193848     0.0883156
H  1.22902  -0.413321   -2.0153    0.0637765  0.111793    -0.221017 
H -2.3605   -0.27098    -0.798941  0.0491284 -0.182201    -0.259268 
H -4.30567   0.0313341  -2.32134   0.491006   0.00359911   0.0324474
H -1.57798   0.697302   -5.57188  -0.190976  -0.000808     0.318868 
H  0.318732  0.439593   -4.06608  -0.291923  -0.020376     0.179554 
H  1.28139  -1.90319     1.10786  -0.313341  -0.205012    -0.2821   
H  3.18967  -2.1927      2.50288   0.0369313  0.162253    -0.127442 
36
Energy=-233.222170448 Properties=species:S:1:pos:R:3:forces:R:3
C  6.06214   2.5524      1.87041   -0.318413   -0.486824   -0.233632   
N  5.32271   2.6761      0.627088  -0.40979     0.494981   -0.515322   
C  5.86659   3.47208    -0.458814   0.324282   -0.236311    0.88408    
C  4.215     1.91849     0.36258   -1.09152    -0.586367   -0.103459   
C  3.19166   1.75874     1.33103    0.809156    0.606018   -0.000954495
C  2.08969   0.984391    1.1123    -0.122146   -0.325706   -0.573565   
C  1.91806   0.289258   -0.0914343 -0.0463458   0.561778   -0.359588   
C  0.746585 -0.497423   -0.421172  -0.700434   -0.300337    0.262152   
C -0.46301  -0.524618    0.172952   1.22886     0.627308    1.22313    
C -1.60478  -1.38798    -0.0137118 -0.537288   -1.23635    -0.953648   
C -2.00889  -2.43795     0.847125   0.957431    1.37975     0.836323   
C -3.05134  -3.26317     0.566317  -0.57991    -0.781438   -0.494032   
C -3.68671  -3.13655    -0.66881   -0.309783    0.485299   -0.0672475  
N -4.72714  -4.06415    -1.01182   -0.659075    0.193582   -0.526858   
O -5.82072  -3.63811    -1.3746     1.09403    -0.284593    0.321525   
O -4.41495  -5.23429    -0.950682  -0.263425   -0.158138    0.136509   
C -3.34299  -2.11293    -1.54329   -0.182971   -0.0642301  -0.124288   
C -2.31313  -1.25554    -1.20271   -0.0484333   0.161737   -0.58841    
C  2.89698   0.49085    -1.08904   -0.502624   -0.176309    0.492425   
C  3.97791   1.2994     -0.901178   0.877953    0.473045    1.02136    
H  6.62843   1.62332     1.80836    0.380933   -0.218318    0.121337   
H  5.37578   2.4224      2.71341    0.126017    0.328732   -0.136788   
H  6.77379   3.35802     2.06216   -0.4307      0.106938   -0.233125   
H  5.32273   3.38571    -1.39135   -0.0786484  -0.127127    0.185981   
H  5.86495   4.50039    -0.138158  -0.113337    0.704344    0.0271817  
H  6.89583   3.19689    -0.578953   0.756255   -0.209008   -0.520939   
H  3.2416    2.35917     2.2409     0.131223   -0.370606   -0.152245   
H  1.34313   0.910237    1.87098   -0.322623   -0.0316576   0.324608   
H  0.907457 -1.14648    -1.2522    -0.00412807 -0.451337   -0.547984   
H -0.608027  0.133729    1.01765    0.0945573   0.217238    0.308072   
H -1.53256  -2.5103      1.82374    0.0781874  -0.0698074  -0.26101    
H -3.38352  -4.06478     1.23184    0.274342    0.383447   -0.162381   
H -3.835    -2.00254    -2.5089    -0.00149676 -0.113826    0.363142   
H -2.04929  -0.461141   -1.90337   -0.00435261 -0.251849    0.25986    
H  2.81606   0.00313933 -2.03774   -0.25441    -0.241946   -0.319021   
H  4.7171    1.39459    -1.68943   -0.151375   -0.00211117  0.106804   
36
Energy=-232.622304732 Properties=species:S:1:pos:R:3:forces:R:3
C  6.95039   0.448447  -0.843294 -0.81349     -1.03998   -0.334481 
N  6.13295   0.0479384  0.289409  0.878734     0.534701   0.254224 
C  6.75435   0.0841422  1.60065  -0.681247     0.247364  -0.455196 
C  4.78012  -0.129483   0.192711 -1.40267     -0.183241   0.034872 
C  4.21878  -0.907778  -0.851222  1.12283      0.108977   0.559853 
C  2.87279  -1.07842   -0.996044 -1.34418      0.249891   0.471159 
C  1.96555  -0.474897  -0.116083  0.353776     2.37175    1.34573  
C  0.494732 -0.367519  -0.104089 -0.72716     -1.08858   -1.39433  
C -0.460517  0.581289  -0.168142  2.6688      -0.204281  -0.379437 
C -1.88586   0.393648  -0.286972 -1.57221     -0.617409   0.151938 
C -2.63984   0.107969  -1.45174   2.02529     -0.26486   -0.0584066
C -3.9805   -0.112459  -1.42785  -1.19704      0.269315   0.170732 
C -4.66044   0.0494862 -0.220905  0.399052    -0.39646    0.247578 
N -6.08925  -0.0878489 -0.209659 -0.814393    -0.573624   0.589611 
O -6.5943   -1.11444    0.237616  0.649894     1.02359   -0.46682  
O -6.70215   0.872568  -0.624843 -0.127503    -0.20094   -0.0803819
C -3.96837   0.311393   0.955162 -0.345588     0.137793   0.0213995
C -2.59648   0.476048   0.905192 -0.0641824    0.214907   0.462178 
C  2.51265   0.249255   0.965788  0.231944    -0.301455  -0.522114 
C  3.85601   0.387479   1.14944   1.40459     -0.0367941 -0.647644 
H  6.30911   0.315045  -1.71432   0.0626229    0.188743  -0.198383 
H  7.78185  -0.250413  -0.9808    0.181069     0.218865   0.212902 
H  7.29992   1.48287   -0.848753 -0.000431937 -0.0438115  0.457153 
H  7.36408   0.966884   1.74851   0.205285     0.165898  -0.0382496
H  5.96875   0.0650376  2.33735  -0.113225     0.0762296  0.375361 
H  7.32307  -0.813174   1.74516   0.69642     -0.469582   0.0230555
H  4.89392  -1.47129   -1.49738  -0.201303     0.378875   0.0309665
H  2.50491  -1.68606   -1.79221  -0.218119    -0.256185  -0.415046 
H  0.187404 -1.38748   -0.158723 -1.06888     -0.81597   -0.172488 
H -0.133783  1.60948   -0.104538 -0.0104937    0.284201  -0.0698508
H -2.09991  -0.0510096 -2.38399  -0.0605404    0.193209   0.1669   
H -4.56929  -0.351899  -2.31771   0.430456     0.09466    0.261186 
H -4.48888   0.436254   1.90392   0.0427654   -0.146291  -0.334622 
H -2.06756   0.68918    1.83601  -0.118623    -0.0884426 -0.323968 
H  1.87469   0.720025   1.684    -0.392391     0.0751771  0.145211 
H  4.22325   0.981075   1.97985  -0.0798603   -0.106252  -0.0905995
36
Energy=-232.481996239 Properties=species:S:1:pos:R:3:forces:R:3
C -0.834753   4.51414   3.30519  -0.558067   -1.02772   -0.651869 
N -0.0510204  4.32223   2.09702  -0.106226    1.02203    0.597986 
C  0.711929   5.45975   1.6159    0.268087   -0.766119   0.397451 
C  0.146438   3.09201   1.53263   0.289666   -0.981876  -0.632317 
C -0.939042   2.20596   1.31519   0.119616    1.08832    0.304681 
C -0.773252   0.959791  0.784736  0.810116   -1.1647    -0.446866 
C  0.496258   0.48242   0.435305  3.34094     0.768893  -0.545445 
C  1.04816   -0.759308 -0.157795 -2.19154    -1.08289    0.238218 
C  2.17146   -1.25508  -0.713879 -0.102494    2.44843    0.197219 
C  2.44143   -2.5061   -1.38186  -0.799751   -1.47118   -0.352424 
C  2.60694   -2.69225  -2.7764    0.425271    1.77969    0.688539 
C  2.78007   -3.91533  -3.34265  -0.186278   -1.08149   -0.315252 
C  2.68942   -5.04452  -2.52903   0.443344    0.173151   0.375768 
N  2.77616   -6.34231  -3.13627   0.510267   -0.915626   0.196458 
O  3.78633   -7.02121  -2.96994  -0.983647    0.792891  -0.101634 
O  1.79241   -6.68788  -3.75534   0.178319   -0.108171  -0.178188 
C  2.54625   -4.91918  -1.15263   0.00671152 -0.288126  -0.0863197
C  2.42776   -3.65669  -0.601487 -0.170436   -0.255079   0.478658 
C  1.57766    1.37799   0.585914 -0.597201    0.691798   0.279209 
C  1.4192     2.64225   1.06963  -0.683526    0.902317   0.822975 
H -1.05913    3.51155   3.66878  -0.0402505  -0.0638828  0.250672 
H -1.80349    4.96128   3.05969   0.0622078   0.357268   0.14933  
H -0.34519    5.05554   4.11726   0.2047      0.120959  -0.423708 
H  0.553619   6.35332   2.20694  -0.210792   -0.0726913  0.0524032
H  1.75176    5.1821    1.6595    0.735875    0.307715   0.113497 
H  0.49012    5.63054   0.580941 -0.330743    0.317591  -0.604253 
H -1.95155    2.57639   1.48392   0.336926   -0.197935   0.216664 
H -1.62715    0.339071  0.629767 -0.433947   -0.329658  -0.108118 
H  0.201908  -1.40463  -0.085854 -0.474129   -1.41525   -0.479164 
H  3.01779   -0.586846 -0.785748  0.270299    0.316214  -0.118909 
H  2.71125   -1.80668  -3.40153  -0.226917   -0.128762   0.116819 
H  2.92716   -4.06908  -4.41529  -0.0686687   0.275203   0.424002 
H  2.47793   -5.79417  -0.507346  0.115981    0.18206   -0.299922 
H  2.30794   -3.57453   0.48041   0.00355669  0.0450917 -0.360312 
H  2.57086    1.08183   0.32082   0.18687    -0.175341  -0.105255 
H  2.28848    3.27899   1.19499  -0.144147   -0.0631318 -0.0905927
36
Energy=-233.243472662 Properties=species:S:1:pos:R:3:forces:R:3
C  6.02725   2.74086     1.391       0.902243  -0.299245   -0.431938 
N  5.86738   1.53407     0.599064   -0.133158   0.377267   -0.447412 
C  7.02529   0.767338    0.17475    -0.484498   0.196231    1.12923  
C  4.61912   1.0116      0.399487   -1.21746   -0.621674   -0.408742 
C  3.53729   1.83735     0.00145911  1.01601    0.216303    0.0394004
C  2.27312   1.35507    -0.174859   -0.138902  -0.582472    0.21878  
C  1.97431   0.00426957  0.0435364   0.250795  -0.0853568   0.114481 
C  0.653057 -0.565997   -0.117158   -0.435213   0.230687   -0.398827 
C -0.526868  0.0517448  -0.324554    1.63953    0.345793   -0.256864 
C -1.8152   -0.56841    -0.507863   -1.1651    -0.881629   -0.11979  
C -2.23914  -1.37579    -1.59192     1.9294     0.220244    0.261469 
C -3.4589   -1.97318    -1.63487    -1.26495   -0.144379   -0.0386824
C -4.3713   -1.69783    -0.616552    0.232529   0.403793    0.183327 
N -5.7018   -2.23046    -0.696738   -0.908815  -0.00809315 -0.551837 
O -6.55056  -1.59972    -1.32187     0.935647  -0.546109    0.678127 
O -5.87772  -3.30495    -0.162934   -0.184383   0.138616   -0.0149341
C -4.00213  -0.927651    0.479448   -0.300632   0.103012   -0.0941874
C -2.73361  -0.378999    0.518619   -0.195406   0.34679     0.398128 
C  3.05472  -0.841683    0.37704    -0.634422   0.357592   -0.268891 
C  4.33078  -0.381713    0.509472    0.781482   1.18554     0.311503 
H  7.08836   2.98379     1.33871     0.0754611  0.216909   -0.0176567
H  5.81383   2.58364     2.45326    -0.34153   -0.0693762  -0.104438 
H  5.47495   3.59808     1.00066    -0.123631  -0.222931    0.0838181
H  7.77514   1.35868    -0.336041   -0.0686801  0.265751   -0.154385 
H  7.45171   0.344769    1.06909     0.765795  -0.338654    0.455825 
H  6.70464  -0.0613132  -0.42527    -0.14841   -0.136608   -0.554682 
H  3.74916   2.87252    -0.271308   -0.0833782 -0.249418    0.338191 
H  1.49879   2.01869    -0.488651   -0.311721   0.281234   -0.167658 
H  0.661051 -1.63256    -0.105694   -0.114592  -0.672694    0.0741014
H -0.519551  1.13245    -0.326506   -0.199694   0.149929    0.0754062
H -1.51175  -1.615      -2.36625    -0.143226   0.209703    0.0867241
H -3.78948  -2.61319    -2.45764     0.323015   0.292699    0.250181 
H -4.70547  -0.709242    1.28211     0.143984  -0.196781   -0.268949 
H -2.46077   0.230256    1.38232    -0.0191731 -0.203009   -0.287823 
H  2.89746  -1.88724     0.539879   -0.27856   -0.382778   -0.0135199
H  5.11894  -1.06889     0.798272   -0.100356   0.10311    -0.0974721
36
Energy=-233.299858311 Properties=species:S:1:pos:R:3:forces:R:3
C  6.08391    1.11669    2.78789  -0.486142  -0.244687   0.242144  
N  5.3769    -0.142927   2.64346  -0.15163   -0.544438  -0.65616   
C  5.76651   -1.30073    3.42865   0.327964   1.06584   -0.00811214
C  4.22431   -0.234737   1.91267  -0.953461  -0.0981668 -0.782789  
C  4.12599    0.355893   0.627316  0.827787  -0.196901   0.545903  
C  2.98161    0.311205  -0.114448 -0.662138  -0.0427953  0.267233  
C  1.82738   -0.318133   0.368573 -0.0860329  0.305295   0.484353  
C  0.548599  -0.339813  -0.316755 -0.0996538 -0.113103  -0.667666  
C -0.0368091  0.575054  -1.11498   0.879936   1.45413   -0.217673  
C -1.26798    0.5599    -1.87481  -0.593241  -0.86368    0.426284  
C -1.85803    1.58382   -2.65598   1.92722    0.291636   0.331974  
C -3.05673    1.43898   -3.27941  -0.875783  -0.181577  -0.268996  
C -3.78524    0.270368  -3.05831   0.17896   -0.038484  -0.35098   
N -5.09679    0.158535  -3.63069  -0.162501  -0.318331  -0.72298   
O -5.23219    0.25611   -4.84772   0.221635   0.14528    1.12781   
O -5.99      -0.0612533 -2.84057  -0.222985  -0.0654078 -0.117706  
C -3.24646   -0.773337  -2.31596  -0.217221  -0.0885743  0.302463  
C -1.99956   -0.614683  -1.73998  -0.698287  -0.773991  -0.0656043 
C  1.93064   -0.966389   1.61888  -0.0297622  0.0741279 -0.73436   
C  3.08176   -0.970408   2.3485    1.19441    0.695005   0.245454  
H  5.82476    1.51391    3.76911   0.118885   0.204873   0.369245  
H  5.72141    1.85614    2.06647   0.190466  -0.395383  -0.0230146 
H  7.17133    1.02661    2.74733  -0.111578  -0.214032  -0.240887  
H  5.21249   -2.20338    3.20249  -0.124507   0.220298  -0.176869  
H  6.81491   -1.47053    3.24905   0.583109  -0.28485   -0.171045  
H  5.67841   -1.03636    4.46395  -0.20648   -0.176924   0.95434   
H  5.0298     0.769969   0.177293 -0.301087   0.0745939  0.252599  
H  2.96715    0.760764  -1.08199  -0.0525007  0.164393  -0.447505  
H  0.0729326 -1.28918   -0.215803 -0.411159  -0.525471   0.283032  
H  0.453654   1.53419   -1.20142   0.386737   0.230051   0.0332695 
H -1.27046    2.47925   -2.85314  -0.143377  -0.0614823  0.22473   
H -3.51278    2.21558   -3.8997    0.364295  -0.232313   0.269657  
H -3.80512   -1.6918    -2.13995   0.0552251  0.311055  -0.19783   
H -1.59283   -1.44035   -1.15307  -0.253083   0.316608  -0.308018  
H  1.09072   -1.4807     2.03655  -0.435774  -0.147635  -0.030323  
H  3.09791   -1.4569     3.31797   0.0217585  0.0550383 -0.171976  
36
Energy=-233.535467751 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62855   1.47503    0.576712    0.362653  -0.0906971  -1.19234   
N  6.10515   0.427711  -0.274297   -0.189591  -0.218416   -0.0260481 
C  6.8822    0.111746  -1.44745     0.112311   0.235412   -0.227994  
C  4.73675   0.220815  -0.288619   -0.681912   0.510226    0.626342  
C  3.85529   1.26818    0.0375311  -1.52022   -0.0833776  -0.335611  
C  2.45777   1.07995    0.0309971   1.41085   -0.0840918  -0.0230772 
C  1.91838  -0.161213  -0.277503   -0.450754  -1.14351    -0.0322218 
C  0.512367 -0.516395  -0.242229    0.373967   0.335703   -0.26692   
C -0.516238  0.310434  -0.0349822   0.74063    1.08418     0.00823067
C -1.88366  -0.0105391  0.122541   -0.167186  -1.40079     0.602464  
C -2.33116  -1.30822    0.41877     0.124042  -0.59081    -0.193567  
C -3.64837  -1.56334    0.705043    0.146818  -1.1146     -0.300259  
C -4.55746  -0.528008   0.628275   -0.999621  -1.12953     0.284667  
N -5.96663  -0.778269   0.80037     0.716746  -0.729867    0.599629  
O -6.31135  -1.89731    1.1586      0.0526292  0.603865   -0.320741  
O -6.69581   0.162955   0.617603   -0.819801   0.251562   -0.124057  
C -4.1476    0.74533    0.38493     0.456609   0.934522    0.0307165 
C -2.81528   0.994277   0.188217   -0.208012   1.2638     -0.378639  
C  2.79639  -1.23383   -0.555655    0.165302   0.0559756  -0.323652  
C  4.15148  -1.04463   -0.510461    0.97421    0.0366984  -0.484477  
H  7.30307   1.05521    1.28886     0.824907  -0.356943    0.396175  
H  5.84012   1.90332    1.12546    -0.797882   0.587489    0.674221  
H  7.13691   2.25904   -0.0124423  -0.10138   -0.187639    0.21692   
H  7.61885  -0.681691  -1.31221    -0.245941  -0.323709    0.181133  
H  6.23828  -0.0935942 -2.31152     0.10622   -0.207755    0.300693  
H  7.47381   0.991407  -1.69727     0.0788983  0.241248   -0.203191  
H  4.16073   2.29642    0.206466    0.205744  -0.327965   -0.0463797 
H  1.83342   1.92851    0.246271   -0.116492   0.00695466  0.0357013 
H  0.28275  -1.53794   -0.455774    0.0974968 -0.525956    0.0335037 
H -0.311234  1.37383    0.0681153   0.0616441 -0.0640679  -0.00510602
H -1.65692  -2.1543     0.388302    0.105149   0.188957    0.120286  
H -3.98489  -2.59209    0.899933    0.104266   0.643585   -0.0216058 
H -4.86953   1.52244    0.430097   -0.37051    0.576399   -0.15039   
H -2.4431    1.99404    0.00504719 -0.298621   0.144066    0.066901  
H  2.44533  -2.22161   -0.895517   -0.0764018  0.647354    0.520219  
H  4.82419  -1.88181   -0.701427   -0.176763   0.23173    -0.0415205 
36
Energy=-232.342625077 Properties=species:S:1:pos:R:3:forces:R:3
C  6.6898    1.51378    0.182763   -1.16953   -0.187504    -0.344502 
N  5.88058   0.773621   1.12748     0.277767   0.942498    -0.0300261
C  6.63868   0.0271761  2.1029     -0.894417  -0.732334     0.441499 
C  4.62162   0.366268   0.72175    -0.514529   0.0313539   -0.942277 
C  4.34443   0.164777  -0.643117   -0.868875  -0.844583    -0.186889 
C  3.06884  -0.248637  -1.07958     0.440498   0.355229     0.754129 
C  2.04359  -0.444499  -0.164634   -0.634483   1.96122      0.875947 
C  0.576478 -0.544217  -0.336738   -0.0621957 -1.18452     -1.57879  
C -0.427261  0.307067  -0.565758    0.906735   2.24054      1.73812  
C -1.86609   0.136015  -0.446625    0.221887  -0.193591    -1.58144  
C -2.86817   1.11679   -0.369817    0.708668   0.535335     0.416401 
C -4.17016   0.83738   -0.699676   -0.533615   0.573982     0.839413 
C -4.50504  -0.455973  -1.04514    -1.03285    0.490428    -0.444173 
N -5.88031  -0.803844  -1.30283     0.311068  -0.64319     -0.550732 
O -6.12617  -1.5527    -2.23995     0.175333   0.53442      0.659926 
O -6.68112  -0.367402  -0.515913   -0.621812   0.259659     0.0999874
C -3.55016  -1.41598   -1.16829     0.50447   -0.669341    -0.296221 
C -2.24202  -1.09563   -0.919507   -0.243984  -1.4531       0.177712 
C  2.29661  -0.194452   1.20366     0.315972  -0.339045     0.144956 
C  3.52992   0.240894   1.60808     1.16654   -0.237344     0.53865  
H  7.16208   0.831853  -0.488289    0.467589  -0.495258    -0.986473 
H  7.46021   2.00771    0.701114    0.828563   0.810629     0.792624 
H  6.09294   2.25169   -0.382433    0.167066  -0.395765     0.316307 
H  7.70782  -0.0903747  1.91956    -0.157499   0.580715    -0.231182 
H  6.45369   0.412015   3.11339     0.300935   0.0818581   -0.0609612
H  6.24555  -0.98816    2.07548    -0.0538312 -0.364832     0.270358 
H  5.08961   0.201772  -1.43207     0.0669774  0.19338      0.434047 
H  2.92894  -0.42839   -2.13044    -0.199737   0.0533875   -0.118279 
H  0.367196 -1.5866    -0.444078   -0.592468  -0.872895     0.513306 
H -0.208294  1.37262   -0.576423    0.457157   0.124635     0.0130948
H -2.6509    2.11295   -0.00671023  0.246375  -0.000806128 -0.168957 
H -4.94633   1.61004   -0.599132    0.424562  -0.469733    -0.147338 
H -3.84189  -2.37098   -1.52885    -0.097267  -0.707688    -0.13722  
H -1.44788  -1.82444   -1.01834    -0.399669  -0.181528    -0.211003 
H  1.56365  -0.412452   1.99719     0.130651   0.358947    -0.760539 
H  3.71211   0.456171   2.6618     -0.0420544 -0.155164    -0.249477 
36
Energy=-232.584091054 Properties=species:S:1:pos:R:3:forces:R:3
C  0.380968   5.7977   -0.115902  0.721346  -0.948818  -0.015489 
N  0.198459   4.7394    0.854579 -0.193633  -0.637735  -0.232002 
C  0.0841021  5.14281   2.23448   0.299382   0.19818    0.0820494
C  0.70423    3.48794   0.548667  0.476396  -0.308088  -0.898511 
C  1.78895    3.35616  -0.338069  0.744487  -1.30203    0.14133  
C  2.31967    2.09133  -0.66536  -0.44896    0.198334   0.321671 
C  1.76221    0.937265 -0.132469 -3.39882   -2.13527    0.627597 
C  1.79231   -0.541476 -0.383566  3.14085    1.36792   -1.15836  
C  0.983823  -1.59959  -0.490234 -1.37066    1.80892    0.323463 
C  1.31621   -2.95952  -0.685536  1.73421   -0.282837   0.583318 
C  2.63516   -3.4283   -0.573283  0.570564   0.119843  -0.166221 
C  2.92499   -4.76843  -0.619316  1.08441    0.204889  -0.280219 
C  1.8997    -5.66221  -0.852098  1.16563   -0.979375   0.0349857
N  2.18214   -7.06467  -1.02919   0.636002   0.44741    0.837889 
O  3.25294   -7.49336  -0.618062 -0.562362   0.196714  -0.40529  
O  1.30542   -7.71713  -1.53582  -0.223607  -0.693453  -0.342035 
C  0.608676  -5.24173  -0.923203 -0.87374    0.351917   0.143007 
C  0.330066  -3.90773  -0.787036 -1.27949    0.0268318 -0.374584 
C  0.639241   1.05498   0.718314 -0.398941   1.19842    0.74234  
C  0.113081   2.28738   0.998449 -0.277217   0.88202    0.913264 
H  1.04454    6.53164   0.283321  0.85754    0.70476    0.130342 
H -0.538717   6.28104  -0.279446 -1.37392    0.559675  -0.324968 
H  0.771658   5.41321  -1.07493  -0.364604   0.203894   0.561796 
H -0.923737   5.4091    2.55671  -0.23932   -0.361386  -0.161957 
H  0.526589   4.39666   2.90595  -0.336637   0.0331487 -0.222299 
H  0.659546   6.05914   2.35865   0.283895   0.221621   0.14897  
H  2.35593    4.1898   -0.741409 -0.339643  -0.033029   0.207708 
H  3.17634    2.05624  -1.31427   0.0766262 -0.141928  -0.183387 
H  2.82774   -0.69403  -0.599165  0.959905  -1.0114    -0.272868 
H -0.087961  -1.44267  -0.389595 -0.0547415  0.136152   0.023308 
H  3.46851   -2.74279  -0.489663 -0.193079   0.0686596  0.130679 
H  3.96799   -5.11298  -0.564799 -0.641515   0.0852787  0.0373917
H -0.154307  -5.97514  -1.0075   -0.584553  -0.340446  -0.199296 
H -0.683825  -3.53049  -0.823346 -0.145967  -0.306841   0.0126352
H  0.19847    0.195938  1.24956   0.304425   0.447584  -0.699427 
H -0.768564   2.37035   1.63538   0.245749   0.0204657 -0.0668326
36
Energy=-232.533583212 Properties=species:S:1:pos:R:3:forces:R:3
C  6.10042   2.2041     2.27358  -1.05373     -0.441677    0.357928  
N  5.123     2.70849    1.33265   0.340395     0.134261    0.482522  
C  4.91608   4.13519    1.41055  -0.933855    -0.00495643 -1.11449   
C  4.1165    1.8507     0.924366 -0.322155    -1.0892      0.318619  
C  3.71438   0.782612   1.74763  -1.1855      -0.528892   -0.509721  
C  2.69233  -0.104594   1.35162   0.307319     0.55311    -0.435977  
C  2.07202   0.0449806  0.118962 -0.559976     1.62682    -1.3873    
C  0.962264 -0.618275  -0.598978 -0.044929    -1.50289     1.18962   
C -0.359448 -0.424493  -0.611258  0.861245     1.79224     0.75899   
C -1.39349  -1.28146   -1.05309   0.465707    -1.79327    -0.517764  
C -1.1311   -2.60129   -1.45459   0.38865     -0.136554   -0.273305  
C -2.14692  -3.47917   -1.73657   0.396804    -0.67838    -0.713669  
C -3.44925  -3.02525   -1.69014   0.0466017   -1.1177      0.0297672 
N -4.52918  -3.89507   -2.08467  -0.660303    -0.288573    0.805891  
O -5.1482   -4.49233   -1.21316   0.592438     0.452474   -0.724366  
O -4.76993  -3.91524   -3.26477  -0.161788    -0.26873    -0.353333  
C -3.7357   -1.76598   -1.26497  -0.284444     0.429249    0.442283  
C -2.7115   -0.931662  -0.903498 -0.368597     1.22841     0.0752709 
C  2.50429   1.08297   -0.738053  0.189612     0.463263    0.295158  
C  3.5221    1.91432   -0.354598  0.673961     1.02693     0.352428  
H  6.30188   2.95151    3.00785   0.0389197    0.436712    0.779615  
H  7.00683   2.02383    1.77146   1.28452     -0.448123   -0.76122   
H  5.75736   1.27431    2.76146   0.469928     0.570776   -0.180323  
H  4.96005   4.5934     2.3998    0.410704    -0.369027    0.132902  
H  5.56414   4.66656    0.702686  0.144336     0.017558    0.287323  
H  3.89049   4.29746    1.08183  -0.183876     0.268922   -0.218027  
H  4.06602   0.624903   2.76281   0.000488558  0.171015   -0.314495  
H  2.3981   -0.875331   2.04125  -0.147475    -0.148431   -0.00752558
H  1.33366  -1.48525   -1.10128   0.131244    -0.718374   -0.331163  
H -0.748288  0.508302  -0.208556  0.167663     0.00375155  0.31628   
H -0.117378 -2.95348   -1.59498  -0.0467051    0.119132    0.186886  
H -1.91994  -4.4979    -2.08329  -0.172346     0.540444    0.272828  
H -4.75577  -1.4932    -1.15458  -0.596931     0.414867    0.0164251 
H -2.89415   0.0737313 -0.546528 -0.336116    -0.0403624   0.00415527
H  2.00259   1.3208    -1.69      0.297498    -0.545338    0.540193  
H  3.86831   2.69766   -1.03015  -0.149312    -0.129456    0.197597  
36
Energy=-231.574446674 Properties=species:S:1:pos:R:3:forces:R:3
C -3.30968    3.75338   0.469634  0.405818    -0.50433   -1.03031   
N -1.86537    3.80989   0.546381 -0.695756     0.258379  -0.0426259 
C -1.31259    5.12469   0.324448  1.39128     -0.347396  -0.0540079 
C -1.15616    2.6629    0.234958 -0.384093    -0.909635  -0.331134  
C -1.71       1.69484  -0.623195  1.1228      -0.972937  -0.526433  
C -1.00638    0.518162 -0.953177  0.15202      0.293547   0.414668  
C  0.249816   0.277293 -0.414136  2.94665      0.419968   3.1668    
C  1.26999   -0.820346 -0.289824 -1.628       -1.62763   -2.52615   
C  2.40249   -1.13456   0.345266 -0.172872     2.59648    1.24485   
C  3.492     -2.07534   0.228361 -1.85274     -2.52426   -0.767999  
C  3.43504   -3.26235   0.976523  0.0318724    0.0522651  0.604256  
C  4.18732   -4.35859   0.638267  0.247285    -0.545667   1.03501   
C  5.06833   -4.25906  -0.419167  0.420879    -0.959941   0.038962  
N  5.9502    -5.34931  -0.754636  0.509808     0.480003   0.297929  
O  7.0957    -5.07167  -1.08656  -0.851298    -0.177778   0.00425346
O  5.50227   -6.45879  -0.615324  0.0385088   -0.646319  -0.0542623 
C  5.11502   -3.1378   -1.18676   0.149302     0.660731  -0.345749  
C  4.29212   -2.08516  -0.885907  0.347883     1.1918    -0.631585  
C  0.793362   1.21841   0.490083 -0.616077     1.66443    0.0369591 
C  0.0830649  2.33871   0.828524 -0.105801     1.29876    0.0924726 
H -3.68453    4.70405   0.162913 -0.351328     0.582631  -0.443292  
H -3.70301    3.56991   1.42766  -0.593751    -0.484989   1.35314   
H -3.65167    2.96701  -0.226694 -0.101435     0.575021   0.421094  
H -1.9604     5.86531  -0.147045 -0.348293    -0.33256    0.360788  
H -0.870677   5.52042   1.24723  -0.253635     0.186751  -0.0454253 
H -0.495831   4.98905  -0.383169  0.424421     0.194695  -0.096293  
H -2.64061    1.81951  -1.16866   0.257755     0.0805887  0.24095   
H -1.46219   -0.164115 -1.64811  -0.0111287   -0.230628  -0.0632749 
H  0.874483  -1.54337  -0.970039  0.462387    -1.30309   -0.785081  
H  2.75925   -0.466098  1.12587  -0.260189     0.59687    0.301371  
H  2.8269    -3.33385   1.86896  -0.200046     0.144641  -0.186501  
H  4.15472   -5.26676   1.2577   -0.000466183  0.43479   -0.466931  
H  5.73856   -3.14317  -2.046     0.461483     0.212666  -0.502235  
H  4.28624   -1.17888  -1.47771   0.0805075   -0.153127  -0.276618  
H  1.81812    1.14268   0.888322 -0.941271    -0.121218  -0.216716  
H  0.496655   3.04886   1.54579  -0.0824772   -0.0835107 -0.220866  
36
Energy=-232.058921028 Properties=species:S:1:pos:R:3:forces:R:3
C  6.20617   -2.60466   -1.13      -0.53189    0.841046   0.00305608
N  5.61073   -1.99958    0.0423879  0.128399   0.437333   0.0823318 
C  6.18567   -2.35251    1.31712    0.235384  -0.359057   0.0575018 
C  4.27509   -1.64187   -0.0177979 -0.737666  -0.0546682 -0.971327  
C  3.39956   -2.30583   -0.896946  -1.42835    0.14909    0.426786  
C  2.03544   -1.95731   -0.97619    0.547782   0.183719   0.338625  
C  1.52839   -0.925986  -0.197809   0.602554   3.60012    0.291606  
C  0.301783  -0.0682651 -0.183828  -1.20538   -2.60717   -1.11273   
C -0.0633367  1.2134    -0.276781   2.3698     1.5529     1.40105   
C -1.28683    1.90117    0.106837  -0.111538  -0.493457  -1.77919   
C -1.52407    3.28376    0.171337   0.874931   0.125688   0.214869  
C -2.79476    3.79612    0.101374   0.197205   0.875451   0.654838  
C -3.86082    2.92222    0.0375606 -0.901668   0.812616  -0.12068   
N -5.21672    3.41224    0.0567198  0.162472  -0.7002     0.431833  
O -6.11401    2.60629    0.268229   0.460273   0.54579   -0.283596  
O -5.34948    4.60258   -0.0716814 -0.50905    0.629527  -0.147695  
C -3.6602     1.58164   -0.068188   0.165513  -1.01889   -0.110065  
C -2.38009    1.09504   -0.0850312 -1.11082   -1.09522    0.457877  
C  2.41024   -0.217767   0.650444   0.985542  -0.381603   0.4362    
C  3.73913   -0.544245   0.690069   1.00932   -0.509057   0.709092  
H  5.52726   -3.31393   -1.54762   -0.325766  -0.515457  -0.660918  
H  7.06248   -3.14239   -0.840585   1.23034   -0.472894   0.235749  
H  6.48256   -1.85055   -1.88837   -0.203477  -0.184418   0.313253  
H  6.7643    -1.55818    1.79115   -0.288397   0.334505   0.0391474 
H  5.43373   -2.75549    2.00677    0.0584499  0.309814  -0.0359914 
H  6.90944   -3.14702    1.1407     0.0265818 -0.203366   0.11971   
H  3.6658    -3.18026   -1.48312    0.128264   0.324028   0.172838  
H  1.40609   -2.52902   -1.63441   -0.178638   0.0691457 -0.163745  
H -0.477049  -0.799883  -0.190358  -1.25265   -0.286207   0.400184  
H  0.714954   1.96513   -0.389209   0.511962  -0.141346  -0.10275   
H -0.713571   3.98519    0.321244   0.158284  -0.146389  -0.181422  
H -2.96202    4.87958    0.189067   0.0298404 -0.643374  -0.136549  
H -4.50671    0.957011  -0.210979  -0.498492  -0.511773   0.0182739 
H -2.17366    0.036871  -0.18133   -0.464315   0.0867685 -0.121652  
H  2.06758    0.550468   1.36239    0.0309715 -0.347959  -0.799434  
H  4.41949    0.0218661  1.32763   -0.165768  -0.205038  -0.0770761 
36
Energy=-231.716749079 Properties=species:S:1:pos:R:3:forces:R:3
C -3.01555    0.318589  -4.09782    0.476914  -0.648125   0.318027  
N -2.91211    0.203378  -2.65866   -0.227095   0.202646  -0.48031   
C -4.05932    0.697462  -1.93416   -0.316199  -1.01136    0.831331  
C -1.65212    0.261745  -2.08898    1.03606    0.130419  -0.486242  
C -0.60712    0.942044  -2.74125    1.21101    0.239931   0.998916  
C  0.684751   1.0132    -2.18039   -0.325101  -0.348983   0.181837  
C  0.960779   0.387305  -0.97264   -0.754097  -2.64473    3.26011   
C  2.11238    0.0481456 -0.0680436  1.82581    1.87443   -2.31763   
C  2.37667   -0.477676   1.13124   -2.87379   -0.717745   0.136153  
C  3.51805   -0.564016   1.98037    2.39497    0.705121  -1.90642   
C  4.75187   -0.865608   1.38144    0.233848  -0.250561  -0.250827  
C  5.93386   -0.712654   2.06083    0.844229  -0.738313  -0.332547  
C  5.89399   -0.32106    3.38345    0.813544  -0.183754  -0.0599938 
N  7.09622   -0.245739   4.17566    0.434786  -0.951632   0.117805  
O  7.33125   -1.17923    4.93248   -0.2865     0.840251  -0.462704  
O  7.80788    0.706996   3.98371    0.310966   0.2606     0.147342  
C  4.71852    0.0175618  3.97692   -0.509839   0.2015     0.268975  
C  3.55726   -0.0577536  3.25475   -1.38369   -0.0964842  0.597151  
C -0.0680968 -0.342882  -0.334674  -1.69672    0.263132  -0.418966  
C -1.30745   -0.432782  -0.909171  -1.2673     0.127027   0.0165911 
H -2.15705    0.825517  -4.47778    0.482679   0.0271913 -0.654919  
H -3.84734    0.917368  -4.334     -1.1511     0.595812  -0.474944  
H -3.12084   -0.66783   -4.58373    0.0878866  0.245461   0.267743  
H -3.8755     1.54205   -1.26831    0.248533   0.322503  -0.347975  
H -4.92415    0.888839  -2.58136    0.48194    0.0562156  0.114042  
H -4.33859   -0.117499  -1.26778   -0.483268  -0.146999   0.321126  
H -0.730919   1.53883   -3.63993   -0.0948563 -0.227429   0.245187  
H  1.43111    1.58373   -2.70349    0.22809    0.0435319 -0.0249063 
H  2.94237    0.40473   -0.638868   1.47876    0.394355   0.158487  
H  1.56398   -0.951183   1.67787   -0.550032   0.295318   0.109132  
H  4.80442   -1.26892    0.378461  -0.218425   0.186627   0.00176897
H  6.88682   -0.987735   1.58571   -0.487567   0.242321   0.289834  
H  4.74813    0.404054   4.96529   -0.234144   0.138812   0.672595  
H  2.60113    0.214902   3.68262    0.110258   0.173354   0.249249  
H  0.0474777 -0.789797   0.66601    0.0277044  0.203283  -0.99555   
H -2.0902    -1.0182    -0.42498    0.131746   0.196275  -0.0894761 
36
Energy=-233.160542751 Properties=species:S:1:pos:R:3:forces:R:3
C  3.30374    5.10964    -1.30922    0.805077   0.0430557  0.640662  
N  4.0403     3.99644    -0.749428   0.141481  -0.0229521  0.787882  
C  5.46142    3.98204    -0.994709   0.149132   0.143718  -0.457657  
C  3.37333    2.79886    -0.558378  -1.10649   -0.170333  -0.158353  
C  2.25214    2.47548    -1.34491   -0.445455  -1.2272    -0.0926281 
C  1.55631    1.26193    -1.16689    0.780712   1.07352    0.222668  
C  1.95287    0.363051   -0.186412   0.029839  -0.194002   0.921592  
C  1.23194   -0.833294    0.21462    0.146943  -0.0778719 -0.749121  
C -0.0267244 -1.17142    -0.0787588  0.802813   1.74953    0.0122664 
C -0.720714  -2.29069     0.447176  -0.888451  -0.612349   1.06529   
C -0.876342  -2.64135     1.79803    0.750671   0.387964   0.0815651 
C -1.69882   -3.67066     2.18029    0.227259  -0.437838   0.859568  
C -2.32713   -4.41657     1.20402   -0.259469  -0.522058   0.700412  
N -3.12002   -5.5719      1.54345    0.667679  -0.692511   0.242428  
O -2.67292   -6.6711      1.24134   -0.454425   0.848295   0.0235071 
O -4.13603   -5.36454     2.15643   -0.423559  -0.140875   0.178877  
C -2.22841   -4.07503    -0.108304  -0.107174   0.17656   -0.71626   
C -1.47219   -2.98967    -0.463087  -0.165845  -0.231615  -1.14453   
C  3.04583    0.701444    0.644066   0.329804  -0.175206  -0.308784  
C  3.68907    1.89908     0.482684   0.877414   0.615935  -0.301874  
H  2.32075    5.13581    -0.895204  -0.599181   0.12137    0.567244  
H  3.19029    4.9595     -2.344     -0.0818683  0.154661  -1.74265   
H  3.81775    6.07078    -1.12977   -0.139043  -0.530361   0.0908395 
H  6.07062    4.38919    -0.186266  -0.136286  -0.231197   0.367533  
H  5.81062    2.98333    -1.28464   -0.0729129  0.153623   0.312624  
H  5.65593    4.64145    -1.83943    0.0797911  0.0201215 -0.292775  
H  1.91016    3.05909    -2.19436    0.286097   0.184225   0.328041  
H  0.733979   1.05044    -1.82662   -0.101431  -0.116856   0.00039645
H  1.83156   -1.5655      0.710829   0.237677  -0.195541   0.611332  
H -0.617071  -0.487755   -0.685031   0.0042086 -0.159521   0.00237626
H -0.318251  -2.13675     2.57604   -0.0235422  0.20967   -0.17661   
H -1.77977   -3.95211     3.24038   -0.0526971  0.190611  -0.607699  
H -2.80557   -4.61959    -0.813617  -0.172933  -0.347731  -0.627199  
H -1.37669   -2.67381    -1.49397   -0.241562  -0.213732  -0.081467  
H  3.47492    0.00433145  1.38188   -0.684602   0.340841  -0.339448  
H  4.5157     2.16572     1.14256   -0.159675  -0.113948  -0.220051  
36
Energy=-232.772600459 Properties=species:S:1:pos:R:3:forces:R:3
C  4.38849   4.41945    1.77901  -0.219924  -1.08486    0.752058  
N  2.96752   4.21597    1.96482   0.526518   0.843605  -0.198571  
C  2.43384   4.7729     3.18434  -0.956226  -0.718938   0.282611  
C  2.38747   3.11221    1.36417   0.416306  -0.724159  -0.531051  
C  3.15996   1.97266    1.07265  -0.652117  -1.0528    -0.334302  
C  2.59066   0.837396   0.459755 -0.0407506  0.944475   0.47247   
C  1.24836   0.829663   0.106528 -1.40863    0.471035   0.36926   
C  0.481101 -0.239841  -0.513718  0.592014  -0.576342  -0.0116071 
C  0.633628 -1.55446   -0.331696  2.42518    1.0362     0.0462815 
C  0.245433 -2.58086   -1.25933  -0.408881  -1.38152    0.198354  
C  1.00697  -3.41833   -2.0904    0.637582   0.738312   0.182865  
C  0.458413 -4.52488   -2.68765   0.568107  -0.06411   -0.861783  
C -0.888701 -4.77185   -2.51871  -0.0324408 -0.980477  -0.496329  
N -1.52667  -5.86923   -3.20258  -0.51149    0.634335   0.0318378 
O -2.74971  -5.92517   -3.18088   0.817093  -0.145784   0.036582  
O -0.79415  -6.61258   -3.80412   0.0454571 -0.691704  -0.339173  
C -1.64127  -4.00311   -1.68727  -0.539282   0.355048   0.6327    
C -1.05467  -2.9541    -1.0306   -1.35481    0.253912  -0.00689787
C  0.475409  1.98868    0.347309  0.103514   0.17994    0.256287  
C  1.05069   3.09596    0.910436  0.159239   0.774267   0.780579  
H  4.72192   5.20081    2.42451   0.255997   0.373191   0.550904  
H  4.56921   4.74449    0.795199  0.282827   0.202254  -1.46489   
H  4.96111   3.49506    1.97349   0.0726701  0.500996   0.0789405 
H  3.08541   5.44365    3.74651   0.030716   0.101164  -0.68605   
H  1.45811   5.23836    2.99803   0.234152   0.162156   0.062003  
H  2.25992   3.93549    3.85867  -0.286252  -0.190766   0.483301  
H  4.19136   1.83524    1.38319  -0.259417   0.317358  -0.0953504 
H  3.22049  -0.0195976  0.301386 -0.0333635 -0.165968  -0.108991  
H -0.263103  0.0734055 -1.21367  -0.195551   0.255835  -0.517411  
H  1.30114  -1.89234    0.458074  0.21614    0.0325036 -0.117675  
H  2.04027  -3.19169   -2.31913   0.0115197  0.0932475  0.259929  
H  1.06263  -5.14809   -3.36299  -0.396154   0.284343   0.441843  
H -2.64915  -4.28857   -1.51458  -0.712634  -0.0219869  0.0841691 
H -1.61229  -2.32453   -0.349208 -0.249957  -0.245773  -0.0190838 
H -0.612879  2.02778    0.178308  0.756145  -0.234836  -0.251255  
H  0.455608  3.99594    1.07094   0.106701  -0.274147   0.0374461 
36
Energy=-231.805924387 Properties=species:S:1:pos:R:3:forces:R:3
C  0.633401 -5.71774   0.912736  -0.438503   0.855129    0.99885  
N  1.5228   -4.65419   1.32856    0.38911   -0.0311229  -0.112126 
C  2.12687  -4.78938   2.6312    -0.251145  -0.282005    0.387791 
C  1.30132  -3.38713   0.817642  -0.787411   0.375084   -0.842067 
C  0.016535 -3.00847   0.386098  -0.0787202  1.29344    -0.220781 
C -0.232073 -1.7236   -0.139107   0.584595  -0.179225   -0.0326697
C  0.800799 -0.804842 -0.264252   3.32747    1.19122     0.668359 
C  1.04097   0.589437 -0.747298  -2.91608   -0.339554   -1.02453  
C  1.60446   1.71326  -0.295492   0.4395    -0.0391657   3.1175   
C  1.28956   3.12407  -0.473569   1.53437   -0.675461   -1.83859  
C  1.98245   4.2205    0.0646853  0.196194  -0.573136    0.721852 
C  1.91353   5.46371  -0.511288  -0.129235   0.752328    0.87696  
C  1.08686   5.64606  -1.60107    0.240259   0.882526    0.249031 
N  0.889878  6.95279  -2.17734   -0.109103   0.759652    0.81455  
O  0.143594  7.72209  -1.58517    0.526566  -0.6404     -0.524436 
O  1.52261   7.20403  -3.17109   -0.0473798  0.196503   -0.424946 
C  0.436889  4.59541  -2.16877   -0.379814  -0.522468   -0.472681 
C  0.58786   3.34469  -1.63151   -1.28265    0.0410457  -0.793736 
C  2.10559  -1.19273   0.117611   0.246542  -0.957119    0.89703  
C  2.33793  -2.45556   0.592367   0.405969  -0.90537     0.790725 
H  0.928741 -6.63037   1.37991    0.122044  -0.563972    0.46472  
H  0.727445 -5.86656  -0.124181  -0.0183284  0.00205899 -1.44507  
H -0.418597 -5.48757   1.15878    0.19815   -0.335223    0.0257771
H  3.19553  -5.00904   2.61674    0.170327   0.348433   -0.249602 
H  1.9123   -3.92579   3.27275    0.241119  -0.0209329  -0.185263 
H  1.67794  -5.65786   3.11122   -0.116756  -0.0225823   0.195386 
H -0.877142 -3.61083   0.518863   0.427192  -0.0677798  -0.0276398
H -1.24251  -1.47687  -0.411764  -0.118352   0.16182    -0.0804629
H  0.50513   0.648241 -1.66996   -0.769758   0.588045   -0.720684 
H  2.25034   1.6521    0.577761   0.0154577 -0.520452    0.382111 
H  2.55855   4.12694   0.976136   0.129301  -0.248242   -0.115312 
H  2.4355    6.317    -0.0541168 -0.255193  -0.494372   -0.31982  
H -0.110926  4.76713  -3.06182   -0.508926  -0.0384165  -0.540574 
H  0.100254  2.47798  -2.0589    -0.0434858  0.368158   -0.287644 
H  2.95732  -0.493581  0.132508  -0.686048  -0.42976    -0.348694 
H  3.35087  -2.75746   0.861941  -0.257285   0.0713217   0.0166724
36
Energy=-234.177762803 Properties=species:S:1:pos:R:3:forces:R:3
C -1.53499    3.98125   -3.06666    0.0434644   0.0146341   0.000516026
N -1.03721    4.04674   -1.71587   -0.081997    0.137337    0.00469481 
C -1.09888    5.3141    -1.02827   -0.163198   -0.0317464   0.194108   
C -0.432241   2.97131   -1.13537   -0.0087795   0.108237   -0.0310813  
C  0.0362939  1.90954   -1.91847    0.342544   -0.416836    0.139967   
C  0.673128   0.826862  -1.34908   -0.344017    0.191322   -0.0164357  
C  0.833568   0.720381   0.0364029  0.00993147  0.0545476  -0.066341   
C  1.45434   -0.403624   0.679476  -0.0647648   0.0349021   0.349964   
C  1.94036   -1.51521    0.0930191  0.0700008  -0.0341206   0.212755   
C  2.58214   -2.61411    0.778295  -0.119327    0.0229212  -0.293921   
C  2.72649   -2.68401    2.1673     0.0151764   0.189522    0.20903    
C  3.35681   -3.73687    2.78277    0.0596417  -0.140564   -0.347264   
C  3.87537   -4.77279    2.00112   -0.124734    0.144567    0.0942941  
N  4.52177   -5.87445    2.63207    0.296167   -0.256402   -0.027622   
O  4.59074   -5.88297    3.85041   -0.0755864   0.0471742  -0.165261   
O  4.99039   -6.75306    1.92171   -0.181855    0.248198    0.120414   
C  3.74171   -4.72953    0.615095  -0.0356686  -0.237602    0.0261688  
C  3.08845   -3.67974    0.0193675  0.0787361   0.01369     0.0753402  
C  0.367296   1.7909     0.810088   0.053521    0.0850284   0.159186   
C -0.240918   2.88973    0.252585   0.0723178  -0.0342861   0.112109   
H -2.37425    4.66023   -3.17725   -0.0818944   0.187752    0.0318504  
H -1.90742    2.98022   -3.27532    0.0295217  -0.048258   -0.0351751  
H -0.773124   4.24692   -3.8131    -0.0315793  -0.0316084   0.0784152  
H -1.98062    5.38964   -0.36268    0.247369   -0.0509179  -0.211353   
H -0.193996   5.43781   -0.428022  -0.0969692   0.0886126  -0.0102265  
H -1.14621    6.13067   -1.74878   -0.00142728 -0.0845736  -0.0217467  
H -0.0425702  1.95835   -2.98829   -0.0114698  -0.0409736  -0.134113   
H  1.0305     0.0314524 -1.97572    0.0529988  -0.0450619  -0.194739   
H  1.49723   -0.313387   1.76458    0.0525612  -0.0191954  -0.216392   
H  1.87616   -1.61056   -0.979451   0.0527049  -0.0728407  -0.0720031  
H  2.34183   -1.87592    2.76452   -0.0270076   0.00860497  0.155424   
H  3.46903   -3.79304    3.84724   -0.0100799   0.0404919   0.248682   
H  4.12946   -5.55079    0.0343827  0.0550246  -0.0303224  -0.0513631  
H  2.97148   -3.66743   -1.04912    0.00364249  0.0160068  -0.178095   
H  0.504814   1.7594     1.88471   -0.0562154  -0.0212268  -0.0658846  
H -0.578048   3.68187    0.904864  -0.0187521  -0.0370131  -0.0739012  
36
Energy=-233.494417367 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76006  -0.492274   1.115      0.0258364    0.0887686 -0.0167523 
N  6.01982  -0.853127  -0.0676193  0.405243     0.468921  -0.0966569 
C  6.76442  -1.35667   -1.19676    0.16969     -0.241871   0.100085  
C  4.67857  -0.626759  -0.164131   0.0572094    0.0804089  0.0168644 
C  4.04223   0.263465   0.70919   -0.665808     0.179521  -0.211145  
C  2.69148   0.522699   0.608124   0.093053    -0.392974   0.125084  
C  1.89217  -0.128687  -0.3371     0.306249    -0.250562   0.227301  
C  0.468251  0.035577  -0.436989  -0.846161     0.314051  -0.296418  
C -0.394189  0.372297   0.542088   0.109113     0.483639   1.46209   
C -1.82214   0.656642   0.536522   0.182634    -0.455483  -1.87498   
C -2.71549   0.815676   1.60033    0.866876    -0.182179   0.215266  
C -4.05972   1.01019    1.40074   -0.195487     0.166228  -0.715724  
C -4.55704   1.04811    0.0952749  0.668118    -0.114807   0.364594  
N -5.95074   1.25252   -0.117984  -1.17837      0.32349   -0.325066  
O -6.61436   0.327009  -0.556413   0.482901     0.265337   0.116896  
O -6.41245   2.35731    0.131881   0.41562     -0.548979   0.0807381 
C -3.68782   0.896087  -0.982746  -0.479441     0.128846  -0.0665948 
C -2.34372   0.72515   -0.763922  -0.634385     0.0561351  0.0320453 
C  2.53969  -1.01219   -1.21011   -0.0722924    0.127086  -0.243593  
C  3.89025  -1.25564   -1.14022   -0.0311859    0.0190196 -0.0532825 
H  7.09668  -1.38978    1.62371    0.234736    -0.301527   0.10066   
H  6.10634   0.0371672  1.80539    0.375676    -0.0807338 -0.00443222
H  7.63765   0.132406   0.896353  -0.230837    -0.0835437 -0.0957607 
H  7.82406  -1.03539   -1.18601   -0.597528    -0.0678607  0.219689  
H  6.72824  -2.44881   -1.17844    0.226787    -0.157721  -0.173887  
H  6.31522  -1.01471   -2.12919    0.0395614    0.0679596  0.0082945 
H  4.61918   0.805252   1.43494   -0.189027     0.190525   0.0755259 
H  2.23225   1.21761    1.28583   -0.047322     0.190839   0.111131  
H  0.089263 -0.129212  -1.44528    0.0400831   -0.15668    0.180757  
H -0.018568  0.513026   1.54334    0.548176    -0.125681   0.253012  
H -2.33161   0.767978   2.60433    0.0491083   -0.0146016  0.214418  
H -4.74684   1.13225    2.21426   -0.0422824    0.0229279  0.274347  
H -4.09074   0.951567  -1.98105   -0.00420603  -0.0459769 -0.108562  
H -1.67897   0.631124  -1.60342   -0.106201     0.0458458 -0.0755324 
H  1.95861  -1.50959   -1.978      0.0237888   -0.0180792  0.0950248 
H  4.32883  -1.94835   -1.84335    7.17653e-05  0.0197119  0.0845617 
36
Energy=-233.298727394 Properties=species:S:1:pos:R:3:forces:R:3
C  5.37204   -3.01171    2.71882   0.0345765 -0.0870283 -0.198849  
N  3.93146   -2.97437    2.73777  -0.259596  -0.738551   0.348887  
C  3.24511   -4.03853    3.43017   0.141026  -0.0941233  0.200275  
C  3.22929   -2.03345    2.04411  -0.0178018  0.0903139 -0.22034   
C  3.83989   -1.30269    1.01782  -0.265831   0.161208  -0.0265929 
C  3.13652   -0.365995   0.28993  -0.542379   0.318625   0.155849  
C  1.79979   -0.0714623  0.578113  0.266226  -1.78317    0.316071  
C  0.931048   0.83146   -0.137223 -0.468663   1.55438   -1.45824   
C  0.195431   0.658861  -1.25295   0.401467  -1.032      1.75399   
C -0.689231   1.60835   -1.90306   0.221455   1.40149   -0.43936   
C -2.05317    1.81671   -1.67653   0.375286  -0.629311   0.292666  
C -2.76137    2.79053   -2.3359    0.280287   0.268342  -0.54698   
C -2.10419    3.60003   -3.26641   0.0908604 -0.407141   0.272089  
N -2.82758    4.61524   -3.95615  -0.507558   0.571372  -0.246185  
O -2.21111    5.58406   -4.3691   -0.0232704 -0.408217   0.0789903 
O -4.03658    4.47865   -4.08206   0.523854  -0.0835413  0.153749  
C -0.744624   3.41582   -3.50813  -0.220455   0.450529  -0.0890803 
C -0.0484056  2.45194   -2.82262  -0.238105  -0.0866324  0.0205282 
C  1.19656   -0.812756   1.60213  -0.04519    0.056759  -0.108906  
C  1.87732   -1.7708     2.31408   0.144886   0.122532  -0.00433908
H  5.76524   -2.11986    3.19591   0.163061   0.236638   0.226755  
H  5.71678   -2.99733    1.68671   0.290089  -0.295798  -0.088334  
H  5.79101   -3.89103    3.22818  -0.446009   0.243713  -0.184416  
H  3.49637   -5.04082    3.03208   0.0420891  0.41737    0.0389519 
H  3.52126   -4.0009     4.48693  -0.0523581 -0.192178   0.117454  
H  2.16629   -3.90307    3.35306   0.271904  -0.230788  -0.00354877
H  4.85716   -1.51152    0.744555  0.103445   0.143516  -0.0414434 
H  3.62861    0.172693  -0.497943  0.114241   0.0757415 -0.221242  
H  1.0001     1.82493    0.305146 -0.426609   0.18965   -0.156421  
H  0.147361  -0.321404  -1.70036   0.134974  -0.334133  -0.0322389 
H -2.55964    1.17978   -0.972648 -0.0816929 -0.065779   0.169771  
H -3.80693    2.95242   -2.16437  -0.238841  -0.0162636  0.099263  
H -0.254026   4.06694   -4.21338   0.0395592  0.0249833 -0.0830171 
H  1.00501    2.33315   -3.00066   0.146395  -0.051716  -0.0232587 
H  0.151967  -0.636196   1.83095   0.0754017  0.0210884 -0.0238038 
H  1.35413   -2.30775    3.09161  -0.0267237  0.188122  -0.0486953 
36
Energy=-233.633656897 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66032    0.441445  -1.80769   -0.00679164 -0.08943     0.00290556
N  6.06507    0.108839  -0.538148   0.541417   -0.130326   -0.148489  
C  6.94307   -0.168123   0.57331    0.188774    0.167108    0.033703  
C  4.71608   -0.0480651 -0.415072  -0.174942   -0.119249    0.0230927 
C  3.9155    -0.240026  -1.54747   -0.203989   -0.191038    0.175097  
C  2.55337   -0.425863  -1.43786   -0.43925     0.144978    0.442182  
C  1.90829   -0.381116  -0.197493   1.3568      1.05518     0.461864  
C  0.490753  -0.426511   0.0731707 -1.63875    -0.605296   -0.412639  
C -0.416018   0.5498     0.274069   1.21781    -0.416783    0.169151  
C -1.84105    0.381843   0.456106  -0.512903   -0.111842   -0.140628  
C -2.41793   -0.68727    1.14839    0.36174    -0.170539   -0.102619  
C -3.77829   -0.847225   1.24042   -0.287556    0.427006   -0.169993  
C -4.6179     0.0830627  0.621847   0.387467   -0.14726     0.052128  
N -6.03085   -0.0749369  0.71293   -0.678542    0.0104524   0.201407  
O -6.72694    0.409356  -0.164627   0.333002   -0.0460543   0.165687  
O -6.48071   -0.67161    1.68132    0.328035    0.0987791  -0.376568  
C -4.06888    1.1597    -0.0711294 -0.350048   -0.0221416   0.0926416 
C -2.70666    1.31536   -0.133091   0.189873   -0.0830569   0.137742  
C  2.71909   -0.195183   0.929468  -0.0453307   0.00838869 -0.00369771
C  4.08124   -0.0400364  0.836562   0.197917   -0.0937511  -0.0512146 
H  7.67766    0.784808  -1.65042    0.122641   -0.030241    0.0690081 
H  6.11624    1.26304   -2.26949   -0.140011    0.0212123  -0.115133  
H  6.68521   -0.411185  -2.50094    0.00977338  0.0584952   0.0453554 
H  7.97451   -0.410073   0.25116   -0.638862    0.155287   -0.021305  
H  6.97444    0.712296   1.22006    0.243216    0.0247532   0.220802  
H  6.56339   -1.00761    1.15577    0.0199483  -0.0715683  -0.0140042 
H  4.36926   -0.306213  -2.51847    0.00275292  0.0521759  -0.132437  
H  1.96583   -0.580325  -2.3233    -0.130793   -0.0212609  -0.222496  
H  0.15724   -1.46351    0.0442272 -0.479196    0.03292    -0.0272311 
H -0.0791197  1.57323    0.324087   0.118162    0.183508   -0.259305  
H -1.76825   -1.4113     1.60811    0.0901709  -0.104377    0.0960063 
H -4.22327   -1.6658     1.77028   -0.0440203  -0.208268    0.151989  
H -4.73619    1.87695   -0.520895  -0.0297059   0.0360761  -0.0819693 
H -2.29412    2.16185   -0.651507   0.080947    0.120502   -0.0999332 
H  2.25868   -0.189124   1.91064    0.00357262  0.0745748  -0.08762   
H  4.64983    0.099428   1.74423    0.0066722  -0.00891721 -0.0734797 
36
Energy=-233.195848729 Properties=species:S:1:pos:R:3:forces:R:3
C -3.6737   -0.870471   -3.16547  -0.121601  -0.223725    0.00142572
N -2.39754  -1.50309    -2.94572  -0.0420958  0.0682109   0.244386  
C -2.14645  -2.78118    -3.56732  -0.202816   0.0911616  -0.270653  
C -1.48528  -0.953812   -2.09391   0.061283  -0.00801188  0.115546  
C -1.87836   0.00262649 -1.15008   0.487319   0.0453008   0.356185  
C -0.972948  0.548618   -0.264596  0.649863   0.290892   -0.0106991 
C  0.383061  0.207592   -0.304367  0.938112  -1.63764    -0.811325  
C  1.49359   0.638408    0.520276 -0.274347   1.49274     1.34413   
C  2.65756   0.0826698   0.910288 -1.52618   -0.776514   -0.652087  
C  3.66914   0.593016    1.81601   0.588855   1.39321     0.207203  
C  3.67406   0.456699    3.20758  -0.551312  -0.259757   -0.49222   
C  4.61152   1.07471     3.99742   0.742959   0.323965   -0.285036  
C  5.59236   1.86902     3.39737  -0.600801  -0.443313   -0.355596  
N  6.57641   2.50921     4.20447   0.758624   0.75305     0.790667  
O  7.36881   1.80608     4.81019  -0.490204   0.0999882  -0.302723  
O  6.57054   3.73077     4.26708  -0.0969461 -0.674081   -0.304631  
C  5.61227   2.01846     2.01243   0.439957   0.123693    0.469257  
C  4.68032   1.37451     1.23751  -0.254276  -0.190244    0.161332  
C  0.764599 -0.754914   -1.24778  -0.319975  -0.429011   -0.310931  
C -0.133231 -1.32961    -2.11483   0.069561  -0.00895692 -0.0355921 
H -4.45451  -1.51644    -2.7773   -0.421496  -0.113182    0.180359  
H -3.85735  -0.756832   -4.23208   0.0731762  0.108521   -0.214284  
H -3.76002   0.110309   -2.67679   0.174181  -0.460623   -0.437648  
H -3.04991  -3.42       -3.61037   0.272798   0.473379    0.104087  
H -1.78943  -2.60852    -4.58571  -0.015267  -0.235406   -0.212232  
H -1.37386  -3.32188    -3.0206   -0.181088   0.0179473   0.0242013 
H -2.91301   0.277454   -1.06592  -0.0110047  0.1052      0.196279  
H -1.30512   1.27331     0.454825 -0.129562   0.15174     0.21526   
H  1.21968   1.62127     0.902876  0.509777   0.151065    0.495434  
H  2.91493  -0.899699    0.546806 -0.0644491 -0.344231   -0.167603  
H  2.90665  -0.141071    3.66736  -0.141932  -0.0762176   0.085481  
H  4.61765   0.972126    5.06431  -0.0955544 -0.106496    0.239037  
H  6.39177   2.6175      1.57018   0.0065147  0.0789817  -0.0908319 
H  4.71839   1.47885     0.168325 -0.0431473  0.0463007  -0.157463  
H  1.80111  -1.06947    -1.28524  -0.161425   0.0830527  -0.0920895 
H  0.225215 -2.06631    -2.81867  -0.0275013  0.0890114  -0.0266201 
36
Energy=-233.898937746 Properties=species:S:1:pos:R:3:forces:R:3
C  5.73206   3.02084    -1.89611    -0.216585     0.0966436  -0.117335  
N  5.50259   1.60438    -1.76202     0.531095    -0.198884   -0.50087   
C  6.46595   0.707213   -2.35361     0.0911387   -0.0999083  -0.0312539 
C  4.36735   1.11308    -1.18809    -0.0356673    0.105665   -0.0647756 
C  3.23812   1.92627    -1.03425    -0.399766    -0.181489    0.184447  
C  2.07416   1.4372     -0.479314    0.161849    -0.138594   -0.00721369
C  1.98835   0.125058   -0.00228119  0.271737     0.0635404  -0.589463  
C  0.801274 -0.448681    0.569843   -0.375889     0.00506196  0.764211  
C -0.482653 -0.146336    0.294357    0.375847     0.227795    0.232442  
C -1.64787  -0.707742    0.940355   -0.157967    -0.162844   -0.190543  
C -1.62953  -1.26734     2.22159     0.323283    -0.101709    0.00628377
C -2.7449   -1.83583     2.78497    -0.41686      0.137364   -0.26503   
C -3.93832  -1.86178     2.05826     0.31382      0.129977    0.00553831
N -5.10483  -2.43996     2.63666    -0.510408    -0.409573    0.12393   
O -5.2717   -2.3182      3.83937     0.233499     0.00309865 -0.240852  
O -5.87589  -3.04446     1.90439     0.312047     0.38167     0.076345  
C -3.98473  -1.30771     0.780901   -0.262363    -0.0981747   0.147256  
C -2.86514  -0.723578    0.243288    0.100772     0.0321745   0.0903507 
C  3.12131  -0.681959   -0.166993    0.0417386   -0.0916853   0.166464  
C  4.27676  -0.216059   -0.746662   -0.0146114   -0.0630132  -0.020797  
H  5.86369   3.4627     -0.913744    0.129478     0.176757    0.299314  
H  4.85266   3.48569    -2.33757     0.104556     0.261814   -0.308656  
H  6.61393   3.2624     -2.50615    -0.368307    -0.314915    0.192852  
H  6.0114    0.00891424 -3.08295     0.0441547    0.331042    0.287819  
H  7.23057   1.29887    -2.86323    -0.126621    -0.194661    0.0403433 
H  6.95113   0.117583   -1.57573     0.195614    -0.134111    0.00126754
H  3.24893   2.933      -1.40776    -0.0769434    0.135572    0.119232  
H  1.22065   2.0816     -0.382616   -0.159518     0.161493   -0.00432396
H  1.02024  -1.16675     1.3597     -0.168178    -0.155062   -0.274329  
H -0.694758  0.581278   -0.473101   -0.00255481  -0.020654   -0.222773  
H -0.704398 -1.26155     2.77091     0.0915987    0.0116194   0.128944  
H -2.73374  -2.26564     3.76679     0.068349    -0.0661387   0.246838  
H -4.9219   -1.31896     0.24834    -0.0444308   -0.0337531  -0.0795179 
H -2.91794  -0.27932    -0.734127    0.00254246   0.0583559  -0.165473  
H  3.0807   -1.71463     0.15959     0.000378602  0.0797927   0.0134618 
H  5.11538  -0.889686   -0.844454   -0.0568275    0.0657342  -0.0441358 
36
Energy=-233.794282216 Properties=species:S:1:pos:R:3:forces:R:3
C  1.07815    -4.70044   3.16757   -0.0131866   0.154341    0.0887942  
N  2.17215    -4.08729   2.45729    0.116462   -0.521008   -0.0759972  
C  3.47001    -4.70992   2.56076    0.046069   -0.0828321  -0.270779   
C  2.01732    -2.91602   1.77636   -0.0578554   0.0327687  -0.030482   
C  0.922932   -2.08187   2.03445    0.0839775   0.447639   -0.12312    
C  0.765768   -0.882075  1.37281    0.0246647  -0.234516   -0.409109   
C  1.6644     -0.471716  0.382503  -0.132343   -0.767214    0.245534   
C  1.51019     0.716124 -0.412088  -0.179601    1.07773    -0.559529   
C  0.368883    1.26682  -0.870275   0.439521   -1.08166     0.295573   
C  0.210764    2.47509  -1.6529     0.269079    0.977723   -0.0218541  
C  0.75371     2.67841  -2.92527    0.227145   -0.396889    0.245145   
C  0.653815    3.88269  -3.5767    -0.349753    0.375438    0.23857    
C -0.00753877  4.94344  -2.95185    0.164707   -0.38379     0.0195053  
N -0.116833    6.1969   -3.62011   -0.139695    0.473308   -0.390875   
O -0.472777    7.16922  -2.97429    0.0923716  -0.31323    -0.0558134  
O  0.130507    6.23359  -4.81747    0.00465818 -0.103185    0.460058   
C -0.560869    4.76633  -1.68565   -0.164653    0.257029   -0.23451    
C -0.470526    3.54829  -1.05962    0.014089   -0.198037   -0.135702   
C  2.75918    -1.31019   0.13672    0.169818    0.269794    0.0756037  
C  2.94415    -2.49307   0.811068   0.0237288   0.00638567  0.0490352  
H  0.142729   -4.27727   2.81609   -0.105022   -0.21863    -0.140196   
H  1.158      -4.45818   4.22551   -0.0362684  -0.162435    0.386298   
H  1.03137    -5.79217   3.04875    0.269247    0.30409    -0.111611   
H  3.71374    -5.32573   1.67331   -0.0883113   0.166916    0.256538   
H  4.23044    -3.93239   2.66843    0.0386748  -0.10659    -0.0135761  
H  3.5095     -5.35181   3.44086   -0.0912638   0.0427209  -0.0309903  
H  0.220452   -2.34349   2.80334   -0.11185     0.0925473   0.0858401  
H -0.0786673  -0.258257  1.59833   -0.163715    0.142092    0.100587   
H  2.45952     1.20727  -0.624183  -0.172545    0.0471145  -0.217787   
H -0.566794    0.766171 -0.677234  -0.185807   -0.113273    0.302321   
H  1.2777      1.86487  -3.39561    0.0893177  -0.136962   -0.0685829  
H  1.06914     4.04146  -4.55196    0.113097   -0.0288917  -0.229645   
H -1.08598     5.59179  -1.23298    0.00777507  0.0667244   0.0706983  
H -0.920323    3.41617  -0.0922887 -0.0284495  -0.031283    0.173623   
H  3.49494    -1.00853  -0.599732  -0.0891739  -0.0412227  -0.000152008
H  3.80973    -3.09429   0.574613  -0.0849096  -0.0127184   0.0265871  
36
Energy=-233.35358232 Properties=species:S:1:pos:R:3:forces:R:3
C -0.663187  -5.05156   2.10968     0.283107  -0.198968   -0.111823 
N -0.636516  -4.43714   0.806154   -0.195876  -0.293702   -0.197613 
C -0.958553  -5.25714  -0.337026   -0.216989  -0.220253    0.138685 
C -0.234954  -3.14482   0.638237    0.143728   0.20809     0.0123904
C  0.507697  -2.49537   1.63161     0.0456699  0.421368   -0.298732 
C  0.943209  -1.19733   1.4661     -0.173872   0.356175   -0.388143 
C  0.620023  -0.459425  0.32256     0.195461  -1.63474    -0.33972  
C  1.06534    0.875442  0.00994887  0.507189   1.5853      0.351327 
C  2.27946    1.32814  -0.359821   -1.13554   -0.866242   -0.0731202
C  2.61778    2.70711  -0.637068    0.339262   0.60766     0.30955  
C  1.7607     3.63967  -1.22935    -0.20919   -0.48607     0.0785806
C  2.13308    4.94505  -1.43413     0.685315   0.190146    0.0348747
C  3.40909    5.35975  -1.04319    -0.385266  -0.572521    0.0130892
N  3.79794    6.71512  -1.24665     0.520879   1.0346     -0.0329019
O  3.749      7.17003  -2.37795    -0.231903  -0.34736     0.386537 
O  4.17856    7.35484  -0.276049   -0.140505  -0.528128   -0.361645 
C  4.28132    4.45149  -0.4473     -0.0445665  0.577827    0.133926 
C  3.88298    3.15615  -0.230227   -0.164627  -0.156399   -0.283004 
C -0.117538  -1.12054  -0.667867    0.0106565  0.179401    0.016045 
C -0.530797  -2.42362  -0.528825    0.040485   0.0807843   0.180835 
H  0.0583322 -4.55125   2.74742    -0.148678  -0.239471    0.202157 
H -0.34758   -6.08981   2.02767    -0.0924373 -0.156174   -0.0165707
H -1.64652   -5.00972   2.59905     0.0363379  0.0376955  -0.260412 
H -0.117889  -5.90615  -0.650496   -0.178418   0.215265    0.227812 
H -1.81397   -5.88828  -0.0833847   0.0377047 -0.0673367  -0.0973252
H -1.23588   -4.62819  -1.18299     0.0258885 -0.348011    0.129397 
H  0.800544  -3.02955   2.51592     0.102368   0.239929    0.134912 
H  1.51931   -0.727894  2.24122     0.175917   0.0846639   0.161673 
H  0.269178   1.59227   0.209262    0.132053   0.28935    -0.251227 
H  3.07105    0.616698 -0.534846    0.151772  -0.115741    0.184764 
H  0.785687   3.31232  -1.54533    -0.164331  -0.0316693  -0.0281288
H  1.47827    5.66202  -1.88801    -0.224145   0.0881643  -0.130148 
H  5.25202    4.79964  -0.133368    0.0909978 -0.025057    0.0230384
H  4.55588    2.46941   0.250489    0.111261  -0.120166    0.0385962
H -0.357546  -0.591551 -1.5829      0.0120145 -0.00642773  0.0770296
H -1.09663   -2.87592  -1.32999     0.0582743  0.218027    0.0352931
36
Energy=-233.294563459 Properties=species:S:1:pos:R:3:forces:R:3
C  3.38078    0.119765   5.42173   0.256675   -0.017355   -0.0075349
N  3.37604   -0.785547   4.3003   -0.122208   -0.186737   -0.0745548
C  4.04675   -2.05585    4.43968  -0.0189096  -0.00191751  0.335151 
C  2.83139   -0.416098   3.10598   0.0267401   0.0280233  -0.130422 
C  2.60592    0.934418   2.81379  -0.0472002   0.0117754  -0.453043 
C  2.0798     1.32608    1.60063  -0.355773   -0.16153    -0.527007 
C  1.70375    0.389707   0.631895 -0.329006   -1.94834     0.161057 
C  1.07548    0.561127  -0.662211 -0.0712073   1.77419    -0.837431 
C  0.297971  -0.209513  -1.44794   1.23087    -0.422167    1.29038  
C -0.284592   0.0873498 -2.74239  -0.519072    1.13665    -0.644424 
C  0.363465  -0.0166075 -3.97701   0.29681    -0.136234    0.646765 
C -0.225157   0.39626   -5.14649  -0.691672    0.361381   -0.0499244
C -1.51134    0.941443  -5.1074    0.48921    -0.290851    0.47489  
N -2.1297     1.36464   -6.31906  -0.705445    0.412369   -0.85864  
O -1.55515    2.19376   -7.00583   0.0362126  -0.454887    0.349498 
O -3.21839    0.886118  -6.60536   0.524363    0.175117    0.382934 
C -2.18074    1.05286   -3.89073  -0.296372   -0.208163   -0.607421 
C -1.58485    0.613813  -2.73493   0.306926   -0.121915    0.0048409
C  1.93963   -0.958112   0.931489  0.208872   -0.304609    0.483749 
C  2.49211   -1.35952    2.12388  -0.00833343 -0.00748448 -0.0930967
H  4.2883     0.713573   5.38432   0.310604    0.421144    0.153076 
H  3.4074    -0.441574   6.35366  -0.154138   -0.134827    0.0125042
H  2.51962    0.802722   5.43501   0.159047   -0.441582   -0.109329 
H  5.05873   -1.95948    4.87876  -0.436307    0.173014   -0.135063 
H  3.44336   -2.69871    5.08548   0.122357   -0.227291    0.119355 
H  4.14283   -2.54008    3.46785   0.141592    0.137527    0.204813 
H  2.90144    1.69045    3.51678  -0.01767     0.129355    0.0414109
H  1.92662    2.36994    1.40071  -0.0226458   0.289693   -0.0274703
H  1.33062    1.56812   -0.991302 -0.427732    0.117666   -0.569596 
H  0.0657298 -1.21342   -1.12914  -0.130371   -0.245989    0.289186 
H  1.36053   -0.420263  -4.00083   0.166684   -0.0685068  -0.0136116
H  0.269256   0.317915  -6.09425   0.209698   -0.0561846  -0.170586 
H -3.1807     1.45547   -3.88802  -0.0637503   0.0610917   0.0552744
H -2.11908    0.684061  -1.8048   -0.0274757   0.0726039   0.165289 
H  1.69261   -1.71017    0.191152  0.0469248   0.0811345   0.15834  
H  2.64848   -2.41474    2.29316  -0.0883004   0.0538378  -0.0193625
36
Energy=-233.858438439 Properties=species:S:1:pos:R:3:forces:R:3
C  6.58934     1.29417    -1.33427      0.0310973   0.0597349  -0.0891122 
N  5.64481     0.458991   -2.03216      0.158811    0.0509942  -0.289269  
C  6.01677    -0.0646832  -3.32453     -0.00241065 -0.286674    0.0577267 
C  4.39402     0.24817    -1.53155     -0.00388314  0.0180819  -0.0336392 
C  3.87139     1.09102    -0.543341    -0.479166    0.00799979  0.166554  
C  2.59864     0.906704   -0.0452528    0.312906   -0.192025   -0.0484934 
C  1.79607    -0.15753    -0.469444     0.155291    0.0601597  -0.0482935 
C  0.481169   -0.415168    0.0472218   -0.226232   -0.238578   -0.0522164 
C -0.163648    0.263158    1.01669     -0.0410919  -0.117227   -0.316254  
C -1.50759    -0.00653091  1.47541      0.0712415   0.0579589   0.320723  
C -2.36928    -0.925217    0.868313     0.213323    0.00561726 -0.221607  
C -3.64017    -1.15158     1.33544     -0.197492    0.284261    0.577735  
C -4.09349    -0.441874    2.45072      0.728601    0.0601381  -0.341549  
N -5.40738    -0.672234    2.95097     -1.31231    -0.13896     0.31663   
O -5.60306    -1.68175     3.60806      0.289592    0.358639   -0.338307  
O -6.28108     0.141043    2.68374      0.676269   -0.275804    0.125431  
C -3.25368     0.476666    3.07665     -0.453255   -0.207255    0.110192  
C -1.97841     0.672925    2.60879      0.0502648  -0.0224241  -0.259623  
C  2.32575    -0.990779   -1.463       -0.102946   -0.0676347  -0.106771  
C  3.58024    -0.799336   -1.99001     -0.0959687  -0.0296766  -0.0127734 
H  7.52126     1.32305    -1.88953      0.0446541   0.0367791  -0.111102  
H  6.81478     0.868427   -0.358454    -0.0631223   0.0317601   0.245683  
H  6.2303      2.32502    -1.20525      0.0831535  -0.1606     -0.0771857 
H  6.49229    -1.0622     -3.25359     -0.141889    0.278916    0.00397118
H  5.12178    -0.145577   -3.9465       0.154314   -0.00987092 -0.0280573 
H  6.71624     0.610802   -3.81709     -0.0174687   0.00791617  0.0419207 
H  4.44122     1.93578    -0.204548     0.0535976   0.0464521   0.137121  
H  2.22066     1.57478     0.705666     0.024831    0.187558    0.0836828 
H -0.00411445 -1.27635    -0.411367     0.0518069   0.181636    0.097888  
H  0.328843    1.10155     1.48355     -0.0228499   0.03308     0.115613  
H -2.0231     -1.45659    -0.000855929 -0.0687975  -0.0957953  -0.0932598 
H -4.3029     -1.85505     0.872024    -0.0664908  -0.198432   -0.192003  
H -3.61698     0.995663    3.94882      0.0259442   0.104466    0.0490665 
H -1.33127     1.36771     3.11275      0.0908228   0.119427    0.0741847 
H  1.71945    -1.80573    -1.84109      0.0578818   0.0183486   0.0615602 
H  3.93005    -1.47756    -2.75438      0.0209728   0.031032    0.0738302 
36
Energy=-233.326726914 Properties=species:S:1:pos:R:3:forces:R:3
C  4.58179    4.10589  -2.266     -0.689536   1.0116     -0.709147  
N  3.678      4.12065  -1.13556    1.09881    2.20818    -1.28452   
C  3.70832    5.28444  -0.267041   0.646051  -0.622692   -0.159033  
C  3.07515    2.97116  -0.759773  -0.248837  -2.20662     1.61923   
C  2.02534    2.40451  -1.48709   -0.231958   0.339659    0.366646  
C  1.38123    1.25868  -1.0648     0.0453459  0.0265369   0.409591  
C  1.72941    0.567004  0.122081   0.22658    0.718482   -0.634023  
C  1.07097   -0.6279    0.585988   0.109852   0.598671    0.0744712 
C -0.0436313 -1.17275   0.0855141 -0.44436   -0.678023   -0.227701  
C -0.637447  -2.44449   0.498589   0.334567   0.513556   -0.144794  
C -0.0354427 -3.328     1.41634    0.110345   0.44401    -0.271505  
C -0.626383  -4.51149   1.74841   -1.04813   -0.00545037 -0.315676  
C -1.8883    -4.84051   1.22134    0.622274   0.612831   -0.493256  
N -2.51998   -6.06071   1.54622    0.0358475 -0.0186414   0.608438  
O -1.97102   -6.7299    2.41041   -0.349549  -0.246477   -0.269598  
O -3.57198   -6.33672   0.996917   0.236232  -0.149738    0.117377  
C -2.46116   -3.99889   0.2671    -0.0380761 -0.271638   -0.0152267 
C -1.842     -2.84076  -0.108946   0.536289   0.461565    0.0605092 
C  2.82661    1.10241   0.823152   0.661687   0.264384   -0.327064  
C  3.49849    2.23702   0.395837  -0.106058   0.268476   -0.615666  
H  5.53827    3.68957  -2.00565    0.602272  -0.28932     0.136723  
H  4.76998    5.12564  -2.73067   -0.448221  -0.982929    0.771645  
H  4.10557    3.50049  -3.02654    0.154819  -0.254209   -0.360493  
H  3.88989    4.91574   0.721352   0.326384   0.180074    0.944146  
H  4.48252    6.02243  -0.558845  -0.53837   -0.604657    0.101172  
H  2.72922    5.72083  -0.266662  -0.544188   0.609949   -0.0877716 
H  1.6061     2.99214  -2.29475    0.194439  -0.290782   -0.218877  
H  0.550365   0.948214 -1.66976   -0.188104  -0.29451     0.00522779
H  1.49294   -1.03479   1.47539    0.398327  -0.379533    0.398097  
H -0.537284  -0.653214 -0.729568  -0.0412547 -0.259932    0.0259534 
H  0.933338  -3.13367   1.84662    0.0209405  0.261965   -0.057582  
H -0.154096  -5.17454   2.42173    0.290997  -0.574145    0.513646  
H -3.37454   -4.30377  -0.196046  -0.401459  -0.109597   -0.126161  
H -2.22005   -2.20784  -0.902095  -0.240522  -0.134611    0.166935  
H  3.29032    0.59398   1.65963   -0.411827  -0.177944    0.076371  
H  4.43673    2.52796   0.890029  -0.68161    0.0315049  -0.0780793 
36
Energy=-232.566284543 Properties=species:S:1:pos:R:3:forces:R:3
C  6.07615   0.314432     2.97347   0.669424  -0.766496  -0.889097  
N  5.67212   1.07226      1.80832   2.3868    -0.175564   0.643433  
C  6.37649   2.31225      1.53194  -0.327165  -0.627428   0.510026  
C  4.51041   0.77272      1.18647  -2.84935    0.278568  -0.773122  
C  4.35896  -0.367157     0.392795  0.310919   0.712663  -0.33471   
C  3.18419  -0.635187    -0.281149 -0.859889   0.419017  -0.295215  
C  2.04688   0.208158    -0.220985  1.11383   -0.167      2.13373   
C  0.702241 -0.000181402 -0.740879 -0.399911  -1.25841   -1.21416   
C -0.347944 -0.688982    -0.280081 -0.104454   0.400745   1.86735   
C -1.72723  -0.822988    -0.787967  0.617379  -0.0529193 -1.23033   
C -2.97251  -0.639593    -0.154813  1.26587   -0.116763   0.424498  
C -4.14232  -0.820822    -0.832182  0.205609  -0.175391  -1.24851   
C -4.12057  -1.13531     -2.203     0.62869    0.114338   1.18673   
N -5.33051  -1.29609     -2.91381  -0.0473512 -0.541305  -0.658337  
O -5.22713  -1.26021     -4.13201  -0.49207    0.0686978  0.283176  
O -6.35294  -1.53465     -2.29547   0.272648   0.313934  -0.226391  
C -2.89272  -1.37685     -2.82034  -0.561145  -0.111135  -0.265473  
C -1.72232  -1.2515      -2.12716  -0.03432    0.198705   0.458653  
C  2.17761   1.32449      0.626805  0.446878  -0.126995   0.611727  
C  3.34246   1.59068      1.32939   0.805836  -0.438333   0.117367  
H  6.09903   0.925415     3.85784  -0.0297559  0.379519   0.482276  
H  7.08852  -0.194039     2.88526  -0.818093   0.639821  -0.176172  
H  5.34106  -0.472659     3.08231  -0.0832724 -0.189509   0.265748  
H  6.10327   2.97817      2.32424   0.319562   0.985389   0.662929  
H  7.47717   2.18734      1.48646  -0.648446  -0.121668  -0.00256959
H  5.98986   2.72762      0.622511  0.0423545  0.102405  -0.592916  
H  5.25095  -0.940064     0.170264 -0.213511  -0.250583   0.258481  
H  3.20195  -1.50626     -0.908543 -0.372128  -0.235162  -0.193838  
H  0.702326  0.329207    -1.75388  -0.645793   0.664335  -0.81276   
H -0.262725 -1.1415       0.702736  0.182072   0.153816   0.313871  
H -3.0523   -0.406023     0.894245  0.31821    0.151213   0.109353  
H -5.06932  -0.700772    -0.339927 -0.751141   0.102485   0.310172  
H -2.89147  -1.70604     -3.83688  -0.0351016 -0.0728509 -0.447066  
H -0.760853 -1.50826     -2.55406  -0.261849   0.107584  -0.206363  
H  1.34309   1.96662      0.880723 -0.170792  -0.140759  -0.419818  
H  3.3454    2.38462      2.09021   0.119464  -0.224969  -0.652675  
36
Energy=-232.718540562 Properties=species:S:1:pos:R:3:forces:R:3
C -4.003    -1.29275   -2.27412    -0.387419  -1.23997   -0.205644 
N -2.66162  -1.80725   -2.4522     -1.23547   -0.221876  -0.889053 
C -2.47954  -3.15241   -2.96959    -0.543247   0.703522   0.488539 
C -1.6367   -1.13315   -1.88557     2.12158    0.491573   2.01209  
C -1.17548   0.0867158 -2.38696     0.319     -0.517782  -0.155513 
C -0.093064  0.740186  -1.83244     0.938892   0.0744754  0.557585 
C  0.627708  0.238925  -0.719991   -0.609446  -1.81387    1.49532  
C  1.77145   0.703641   0.0742075  -0.713331   1.69979   -1.85212  
C  2.40301   0.351298   1.19967     0.0461704 -0.421018  -0.0442428
C  3.62365   0.96368    1.72472    -0.396477  -0.125041  -0.26723  
C  4.41179   1.88478    1.00663    -0.523053  -0.422232  -0.059317 
C  5.54846   2.41199    1.54532     0.28693   -0.277019   1.21659  
C  5.91908   2.08773    2.8629     -1.03085   -0.552026  -0.490197 
N  7.08233   2.62323    3.45781     0.733343   0.593337  -0.24717  
O  8.09757   2.53056    2.78203    -0.132655   0.190322   0.408954 
O  7.00027   3.17088    4.54315     0.0445758 -0.45505   -0.310363 
C  5.17668   1.13131    3.55657     0.375772   0.325507   0.0915155
C  4.0701    0.559808   2.9954     -0.561167  -0.118323  -0.704602 
C  0.126106 -0.958883  -0.176232   -1.53265   -0.691694  -0.288584 
C -0.975638 -1.61112   -0.707367   -0.450684   0.1542    -0.406573 
H -4.01614  -0.309395  -1.83961     0.256625   0.274677   0.0840674
H -4.66081  -1.95815   -1.62933     0.771798   0.423216  -0.432254 
H -4.45189  -1.27187   -3.25889    -0.513538   0.191555  -0.276685 
H -3.01878  -3.78834   -2.29829    -0.567943  -1.01645    0.140136 
H -2.84793  -3.2758    -4.00796     0.185586   0.247304   0.514989 
H -1.4428   -3.41193   -2.8866      0.527443  -0.0332803 -0.245447 
H -1.57346   0.41509   -3.33941    -0.155226   0.282806   0.2786   
H  0.210168  1.63823   -2.33671     0.31708    0.347531   0.0891316
H  2.04427   1.61184   -0.410981    1.049      0.880983  -0.127602 
H  2.01003  -0.494133   1.75535     0.286205   0.0448495  0.115236 
H  4.18253   2.16513   -0.00839766 -0.281209  -0.0803986 -0.0042877
H  6.14175   3.08542    0.988062    0.513353   0.537265  -0.375093 
H  5.51984   0.823098   4.5204      0.0797833 -0.0771631  0.432592 
H  3.52019  -0.240668   3.4744      0.13298    0.19593    0.21171  
H  0.485992 -1.37264    0.757848    0.265474   0.172837  -0.244542 
H -1.41888  -2.4562    -0.16096     0.382766   0.231509  -0.510533 
36
Energy=-232.315093839 Properties=species:S:1:pos:R:3:forces:R:3
C  6.96269   -0.509589   0.510629  -0.524315   0.994127   0.134692 
N  6.03288   -0.851947  -0.545225   1.25668    0.185811   0.0817159
C  6.51849   -0.96691   -1.90986   -0.434415   0.492171   0.628334 
C  4.70631   -0.777167  -0.299103  -2.75445    1.10618   -0.11875  
C  4.0438    -1.69752    0.517122   0.0135365 -0.1057    -0.72835  
C  2.67902   -1.64302    0.718452  -1.06627    0.276373  -0.351788 
C  1.84747   -0.659425   0.127364   1.16139    2.13636   -0.367666 
C  0.422413  -0.325619   0.224776  -0.05416   -1.74648    1.01906  
C -0.324553   0.784113   0.239246   1.01932   -0.104583  -1.0647   
C -1.78951    0.861187   0.220905  -0.399537  -0.117043   0.435887 
C -2.6509     0.378038  -0.784      1.22676    0.167432   0.320451 
C -4.00566    0.471426  -0.6574    -0.734208   0.408895   1.3579   
C -4.56802    0.999998   0.518563   1.67231   -0.291522  -0.303998 
N -5.96673    1.0872     0.692879  -1.32114    0.183861  -0.428722 
O -6.46024    2.14356    0.323375  -0.0209193 -0.515451   0.385515 
O -6.58324    0.128901   1.12439    0.417716   0.572836  -0.150275 
C -3.72112    1.53438    1.4903    -0.733978   0.06372   -0.225883 
C -2.36425    1.49296    1.33787    0.719132  -0.163393  -0.676308 
C  2.52234    0.30443   -0.645656   1.47345    0.310422   0.135832 
C  3.8953     0.276209  -0.834159   0.553813  -0.387803   0.292542 
H  7.36726   -1.36834    1.01542    0.226931  -0.529717   0.228211 
H  6.52762    0.177561   1.30421    0.13286   -0.77866   -0.976457 
H  7.75423    0.0428201  0.0207061  0.497936   0.149103   0.220457 
H  6.52081   -2.01494   -2.12771   -0.0961559 -0.753213  -0.63927  
H  5.92002   -0.411619  -2.65995    0.268086  -0.242579   0.52061  
H  7.54033   -0.643066  -1.90404    0.507361   0.37264   -0.353686 
H  4.60201   -2.56806    0.839547  -0.0648021  0.223389   0.365277 
H  2.26973   -2.43638    1.31492   -0.430875  -0.0651218  0.2213   
H -0.0301711 -1.25859    0.468479  -1.27084   -0.640057  -0.0366858
H  0.18504    1.7368     0.13594   -0.0953426  0.121463   0.069719 
H -2.27864   -0.0298762 -1.70946    0.335624  -0.0914984  0.0802025
H -4.63983    0.12446   -1.42778   -0.52236   -0.275375  -0.578921 
H -4.15999    2.01736    2.33638   -0.146838   0.131369   0.409046 
H -1.68406    1.96822    2.03361   -0.253888  -0.146917   0.148728 
H  2.03413    1.19138   -1.03062   -0.309223  -0.322626  -0.018444 
H  4.39229    1.12991   -1.31726   -0.249172  -0.61841   -0.0355711
36
Energy=-232.579568834 Properties=species:S:1:pos:R:3:forces:R:3
C  1.38593  -5.64425   1.35892    0.0789764 -0.294609   -1.08127  
N  0.346072 -4.71981   0.958268   0.101817  -2.09968     1.38806  
C -0.97771  -5.24493   0.672651   0.854319  -0.0972712  -0.243607 
C  0.698271 -3.46185   0.612654   0.478452   2.29512    -1.87072  
C  1.1133   -2.51594   1.5535    -0.621826  -0.171327   -0.143909 
C  1.41927  -1.21798   1.19595   -0.320029   0.462682   -0.592889 
C  1.34498  -0.743796 -0.137443  -0.730057  -1.39912     0.774384 
C  1.5566    0.619381 -0.5669     0.194617   1.01881     0.220028 
C  1.05411   1.7434   -0.0436941 -1.22989   -0.0307275   0.676413 
C  1.30655   3.17557  -0.294533   0.995755  -0.365945   -1.20407  
C  0.434373  4.14034  -0.836556   0.0378391 -1.2492      0.394589 
C  0.87571   5.39054  -1.15647    1.31632    0.572082    0.669066 
C  2.20693   5.75719  -0.888243  -0.786014  -1.40264     0.431284 
N  2.68632   7.05293  -1.18116    0.151917   1.04538    -0.809067 
O  3.3645    7.12553  -2.19644   -0.0680974  0.238628    0.581089 
O  2.36131   7.9924   -0.476625   0.197179  -0.585182   -0.330885 
C  3.08963   4.78908  -0.407972   0.0375957  0.73909    -0.273971 
C  2.66124   3.51966  -0.141314  -0.684856  -0.439538   -0.0721664
C  0.986131 -1.7119   -1.09453    0.471547  -0.661002    0.0480961
C  0.701961 -3.02465  -0.752067   0.230757  -0.380906    0.729072 
H  1.87517  -5.36236   2.27387    0.181509   0.218345    0.453353 
H  2.19319  -5.78936   0.572479  -0.740838   0.306403    0.545182 
H  0.892584 -6.6003    1.4785     0.194429  -0.273547    0.231173 
H -1.08359  -5.21525  -0.392121  -0.557702  -0.416624   -0.929307 
H -1.12507  -6.27585   1.05296    0.194636   0.783819   -0.169981 
H -1.70132  -4.56777   1.0812    -0.55016    0.210935    0.451888 
H  1.00956  -2.77676   2.59973    0.42416   -0.00747931 -0.0425054
H  1.66765  -0.562865  2.00949    0.154004   0.440444   -0.0193521
H  2.18069   0.681931 -1.42787    0.494947   0.225526   -0.596305 
H  0.305327  1.64634   0.735972  -0.0560149 -0.294936    0.227072 
H -0.593254  3.91556  -1.07087   -0.0614659 -0.302178    0.12429  
H  0.216257  6.09773  -1.58196   -0.493719   0.574753   -0.319096 
H  4.11932   5.05159  -0.295896   0.424462   0.110809    0.12284  
H  3.33585   2.72639   0.155695   0.0661396  0.292757    0.0854195
H  1.03452  -1.52608  -2.16053   -0.122768   0.46314     0.103966 
H  0.574904 -3.77501  -1.5458    -0.25794    0.47318     0.441838 
36
Energy=-232.975360095 Properties=species:S:1:pos:R:3:forces:R:3
C -1.222     -2.62341  -4.61618   1.14008    0.00287429  0.280567 
N -1.60607   -1.55732  -3.71483  -0.87251   -1.31919    -1.02196  
C -2.81218   -0.811654 -4.02941   0.885603  -0.249377   -0.444671 
C -0.722736  -1.11883  -2.79103   1.83861    1.86004     1.12538  
C -0.381508  -1.87264  -1.66519  -0.513827   0.339941   -0.046688 
C  0.48123   -1.39205  -0.700385  0.097917   0.758729    0.231876 
C  1.08953   -0.114119 -0.772389 -1.34734   -0.708706   -0.769085 
C  1.92418    0.484399  0.243362  0.186009   0.140373    0.647845 
C  1.71679    0.533422  1.56406  -0.671389   0.0600778  -0.111926 
C  2.6033     1.03058   2.62273   0.771125   0.119209   -0.435787 
C  3.20147    2.30627   2.63065  -0.419809  -0.581845   -0.56143  
C  4.11564    2.65139   3.58214  -0.0237521 -0.701458    1.07382  
C  4.42993    1.75078   4.61589  -0.69996    0.310705   -1.05241  
N  5.34933    2.10916   5.62652   0.663619  -0.406768    0.0301859
O  5.8027     1.16842   6.26326   0.0844966  0.557008    0.318151 
O  5.68321    3.27463   5.74828  -0.209801  -0.396925    0.0662815
C  3.88692    0.465912  4.57954   0.343971   0.18749     0.243382 
C  3.01488    0.100501  3.59361  -0.599263   0.284634   -0.67863  
C  0.794393   0.621064 -1.93619   0.140572  -0.428582   -0.699862 
C -0.0493811  0.139088 -2.92467  -0.203345  -0.75458    -0.0730561
H -1.95766   -3.40472  -4.68176  -0.455443  -0.332651    0.0179831
H -0.227207  -3.11312  -4.36757  -1.16111    0.782807    0.0857456
H -1.1005    -2.1432   -5.57865   0.0925951 -0.225671   -0.708469 
H -2.59369    0.215757 -3.82321  -0.0880415  0.830935   -0.120551 
H -3.14028   -0.939631 -5.08066   0.280306   0.00261087  0.633293 
H -3.57369   -1.11741  -3.3397   -0.80153   -0.284221    0.188243 
H -0.957138  -2.7703   -1.47483   0.3813    -0.174262   -0.127744 
H  0.623351  -2.03199   0.149906  0.299259   0.0518344   0.346704 
H  2.78846    0.955557 -0.163701  0.734151   0.291116   -0.131095 
H  0.761156   0.180267  1.93826   0.0942706 -0.398379    0.0519147
H  3.00599    3.03486   1.86098  -0.289576  -0.134462   -0.172849 
H  4.57245    3.60378   3.56419   0.397726   0.732691    0.0784197
H  4.20394   -0.24039   5.316     0.0795343 -0.254294    0.337404 
H  2.63883   -0.909885  3.49213   0.0393965  0.0864294   0.283644 
H  1.3032     1.54297  -2.19001   0.028751   0.0809405   0.472153 
H -0.12961    0.680683 -3.87831  -0.222596  -0.129073    0.643214 
36
Energy=-232.545342422 Properties=species:S:1:pos:R:3:forces:R:3
C -2.91801  -1.25734    3.71169   0.581207   0.8423     0.838286 
N -2.87907  -0.189079   2.73577  -1.50849   -0.0637211  2.31992  
C -4.12743   0.493093   2.4424    0.363488  -0.705427   0.129859 
C -1.7938   -0.0469239  1.94335   1.53382   -0.19208   -2.48938  
C -0.580961  0.457815   2.41923  -0.544541   0.508663  -0.198541 
C  0.50505   0.649039   1.58847   0.087819  -0.101292  -0.728641 
C  0.483561  0.348272   0.203773 -0.898634  -0.816674   1.58747  
C  1.6099    0.404919  -0.703917  1.0468     0.744684   0.141889 
C  2.86413  -0.0207603 -0.515863 -0.867712  -1.11171    0.30458  
C  3.97094  -0.0550439 -1.48309   0.425167   0.727923  -0.400672 
C  4.26808  -1.03764   -2.44821  -0.810736   0.287186   1.11941  
C  5.31794  -0.889748  -3.30614   0.877657   1.34513   -0.115809 
C  6.08791   0.287106  -3.28012  -1.37598   -0.273457   1.00042  
N  7.16833   0.483689  -4.16796   1.01762   -0.436801  -0.881728 
O  8.19442  -0.107424  -3.86183  -0.319887   0.440031  -0.323567 
O  7.00865   1.15349   -5.17319   0.0922805 -0.239645   0.685259 
C  5.83652   1.23599   -2.28841   0.581329  -0.175773  -0.546552 
C  4.8208    1.06142   -1.39181  -0.637674  -0.661253   0.237448 
C -0.717749 -0.217416  -0.264069 -0.291043  -0.310563   0.36059  
C -1.80631  -0.438852   0.565004 -0.054802   0.06778    0.857621 
H -3.70729  -1.9575     3.50492  -0.411304  -0.384996  -0.175421 
H -3.03939  -0.916585   4.7889    0.0149294 -0.008214  -1.03488  
H -1.95602  -1.74947    3.64754   0.104456  -0.327961   0.112928 
H -4.55984  -0.0324137  1.61614  -1.02913   -0.266299  -0.607241 
H -4.8243    0.510119   3.30451   0.654176  -0.0487564 -0.455573 
H -3.89844   1.48347    2.10211   0.0135733  0.677913   0.0543341
H -0.573042  0.870746   3.42063   0.205199  -0.345526   0.0518557
H  1.36392   1.0987     2.04985   0.428506   0.0501077 -0.184221 
H  1.39512   1.03423   -1.53609  -0.0985042 -0.0780052 -1.036    
H  3.08904  -0.533116   0.414123 -0.0202337 -0.125598   0.0697569
H  3.71882  -1.96275   -2.51101  -0.313023   0.0742772  0.152334 
H  5.54274  -1.64384   -4.01102   0.188197  -0.562139  -0.570994 
H  6.48585   2.08169   -2.21846   0.201442   0.411636   0.0034035
H  4.6506    1.73811   -0.563734  0.0884432  0.146951  -0.280725 
H -0.820824 -0.629268  -1.26055   0.336912   0.314376  -0.119178 
H -2.66258  -1.01788    0.189885  0.33867    0.596932   0.121745 
36
Energy=-232.284744584 Properties=species:S:1:pos:R:3:forces:R:3
C  5.52041   3.27694    2.07757  -0.172662  0.386455   1.19954   
N  4.09333   3.49496    1.96851   1.13647   1.05689    0.295668  
C  3.43713   4.45952    2.83462   0.639113 -0.587868  -0.326753  
C  3.36286   2.60993    1.255    -1.96376  -2.36399   -0.4721    
C  3.40928   2.55427   -0.140321 -0.537184  0.379229   0.355289  
C  2.61843   1.6823    -0.861672 -1.00188  -0.66596   -0.157539  
C  1.70997   0.778779  -0.256129  0.462191 -0.620996   2.41756   
C  0.821948 -0.277702  -0.753894  0.387217  0.430174  -1.99203   
C  0.369966 -1.46207   -0.326509  1.14149  -0.242846   1.08779   
C -0.517592 -2.47212   -0.931981 -0.34363   0.889332  -1.2668    
C -0.159499 -3.70886   -1.50426   0.517261  0.998357   0.685476  
C -1.07313  -4.46703   -2.17552  -1.50935   0.249736   0.307055  
C -2.41416  -4.04954   -2.25211   1.47082   0.818369   0.301453  
N -3.36392  -4.83047   -2.9464   -1.121    -0.604309  -0.0940361 
O -3.72482  -5.859     -2.39155   0.250997  0.369829  -0.540012  
O -3.8021   -4.40121   -3.99918   0.199614 -0.25207    0.437227  
C -2.76167  -2.79889   -1.74008  -0.373269 -0.574545  -0.498265  
C -1.83358  -2.01309   -1.11781   0.836737 -0.0397753  0.2432    
C  1.70709   0.791303   1.15166   1.15364   0.556323   0.861777  
C  2.51519   1.64335    1.88809   0.572795  0.437858  -0.174881  
H  5.9252    2.72924    1.24564  -0.111775 -0.144866  -0.356774  
H  5.82228   2.72768    3.02541  -0.433556  0.317283  -0.710506  
H  5.96964   4.26031    2.13132   0.492477  0.190788  -0.0781897 
H  4.18756   4.74525    3.54246   0.274011  0.589679   0.503799  
H  3.04217   5.34775    2.30152   0.197864 -0.525469   0.0867583 
H  2.66561   3.95243    3.37932  -0.76669  -0.0047907  0.263631  
H  3.94651   3.34373   -0.651721  0.237218 -0.346001  -0.079525  
H  2.69293   1.76912   -1.9292   -0.150964 -0.277119  -0.37471   
H  0.644438  0.0114375 -1.76363  -0.83119  -0.293971  -1.12844   
H  0.689325 -1.80005    0.654179  0.149337  0.0511048  0.241116  
H  0.853221 -4.07689   -1.48435   0.174422  0.210258   0.204596  
H -0.786447 -5.38241   -2.61816   0.194434 -0.713067  -0.351322  
H -3.7612   -2.45041   -1.88573  -0.433151  0.137672  -0.00607211
H -2.05185  -1.00722   -0.781373 -0.233112 -0.208107   0.0017947 
H  1.17463   0.0554154  1.74172  -0.250727  0.0817559 -0.35866   
H  2.58811   1.5121     2.97742  -0.25422   0.314666  -0.527108  
36
Energy=-232.679653366 Properties=species:S:1:pos:R:3:forces:R:3
C  5.77659  -2.61043   2.46639     0.99673    0.209764   -0.82597  
N  5.08352  -2.77416   1.20587     0.698694  -1.14832     0.698494 
C  5.75606  -3.38966   0.0743432  -0.24939    0.510921    0.634705 
C  3.92359  -2.10616   1.02063    -1.8007     2.26313    -1.05519  
C  2.73834  -2.47268   1.66329     0.101479  -0.189525   -0.632659 
C  1.54722  -1.81633   1.42542    -0.736706   0.594892   -0.649027 
C  1.42904  -0.727115  0.526546    1.90537    1.27002    -0.954917 
C  0.337891  0.160691  0.107071   -0.996946  -1.355       1.77306  
C  0.203998  1.33038  -0.528199    0.75606    0.149867    0.199786 
C -1.03344   2.0476   -0.848862   -0.288271  -0.714694    0.0679512
C -2.14908   2.11322   0.00921131  0.669409  -0.44774    -0.0954412
C -3.3111    2.70668  -0.387842    0.0806458  0.612316   -1.05629  
C -3.39138   3.32308  -1.64964     0.591519  -0.866413    0.828506 
N -4.58679   3.95882  -2.05182    -0.174117   0.154539   -0.82497  
O -4.44713   4.89908  -2.8215     -0.374076  -0.147602    0.260278 
O -5.65199   3.49481  -1.68486     0.312836   0.328474    0.112794 
C -2.3115    3.20928  -2.52598    -0.489911   0.299533   -0.0196046
C -1.1675    2.5646   -2.14956     0.556275  -0.299894    0.719835 
C  2.6344   -0.318032 -0.074933    1.53844   -0.396414    0.517872 
C  3.84147  -0.951787  0.175468    0.212085  -0.440724    0.470273 
H  5.10906  -2.48688   3.30011    -0.407623   0.00418643  0.0972666
H  6.49736  -1.73201   2.4749     -0.659341  -0.57952    -0.163423 
H  6.37365  -3.50409   2.59534     0.220097  -0.215126    0.394439 
H  6.51368  -4.00683   0.511325    0.433038  -0.678794   -0.0248667
H  5.09323  -3.98811  -0.582669    0.18431    0.503328    0.568329 
H  6.25599  -2.61474  -0.472129    0.355831   0.340368   -0.912205 
H  2.73921  -3.40575   2.21353    -0.0458963  0.292281    0.307399 
H  0.689742 -2.22208   1.92822    -0.458869   0.140605    0.0605242
H -0.517918 -0.285676  0.557645   -1.44175   -0.0121658  -0.102871 
H  1.1088    1.83769  -0.847487   -0.107124  -0.00777499 -0.358789 
H -2.14957   1.65274   0.983584    0.355339  -0.0361357   0.0682984
H -4.1471    2.73034   0.257596   -0.699008   0.0845708   0.451097 
H -2.4169    3.59948  -3.51511    -0.0351537  0.215151   -0.38473  
H -0.344466  2.39042  -2.83137    -0.15752    0.24288    -0.061823 
H  2.71599   0.587264 -0.664004   -0.34824   -0.220843   -0.0545939
H  4.7743   -0.504857 -0.197696   -0.497524  -0.460132   -0.0535348
36
Energy=-232.35088857 Properties=species:S:1:pos:R:3:forces:R:3
C  0.00320682  1.32488    5.45057  -0.96954    0.97012   -0.432342 
N -0.622382    0.372348   4.55813  -0.409764   0.529413   2.58986  
C -1.37466    -0.709756   5.16872   0.840162   0.313348  -0.0727144
C -0.258923    0.336302   3.25714   1.36789   -1.10966   -2.36889  
C -0.648307    1.31959    2.34407  -0.489824  -0.67383    0.179613 
C -0.316105    1.24438    1.00611   0.309989  -0.681247  -0.876054 
C  0.442129    0.181638   0.454768  1.24973   -0.0677438  2.18065  
C  1.01058    -0.0176093 -0.876229 -0.471551   1.19116   -1.34246  
C  2.23229     0.126466  -1.40191   0.0328811  0.810724   1.22756  
C  2.72454     0.0154616 -2.7854   -1.07919   -0.670995  -0.73774  
C  2.78969     1.04577   -3.74428  -0.286254  -0.219149   1.22464  
C  3.11305     0.782214  -5.04279   0.539778  -1.33719   -0.338115 
C  3.4507     -0.526475  -5.43246  -0.788671   0.808296   1.25266  
N  3.79884    -0.795388  -6.77451   0.404499  -0.861315  -0.825116 
O  4.91415    -1.26552   -6.95078  -0.548506   0.273765  -0.132611 
O  2.95812    -0.620503  -7.63893   0.474199   0.194773   0.333556 
C  3.32992    -1.55967   -4.50242   0.346968   0.0725614 -0.805545 
C  2.95018    -1.30412   -3.21535  -0.196007   0.750992   0.598862 
C  0.886729   -0.777472   1.38453   0.157112   0.333399   1.00607  
C  0.582255   -0.69953    2.73456  -0.393723   0.574216   0.50413  
H  0.532938    0.835685   6.24808   0.298693  -0.300896   0.371581 
H -0.707259    2.0747     5.92411   0.375638  -0.816442  -0.48001  
H  0.69182     1.89264    4.83805   0.288945   0.234405   0.0978309
H -1.15822    -1.58806    4.59638   0.0838725 -0.859192  -0.0958965
H -1.12265    -0.865685   6.23705  -0.0963361  0.189608  -0.663514 
H -2.41686    -0.495964   5.03758  -0.8318     0.0730365  0.312394 
H -1.37695     2.04801    2.67854   0.360545   0.231067  -0.0407316
H -0.720007    2.02311    0.38712   0.126936   0.137493  -0.445711 
H  0.175258   -0.127712  -1.52799  -0.394747  -0.392715  -1.11874  
H  3.04363     0.386045  -0.729375  0.0691167 -0.0334463  0.266746 
H  2.53464     2.06558   -3.50683  -0.0120833  0.0115262  0.351622 
H  3.13763     1.56089   -5.7563    0.0275602  0.578718  -0.584832 
H  3.49812    -2.56201   -4.83219   0.136124  -0.419349  -0.105925 
H  2.77066    -2.09044   -2.49281   0.187729  -0.0563785 -0.222937 
H  1.59383    -1.55675    1.12771  -0.184039   0.0568943 -0.42158  
H  1.07467    -1.38423    3.44018  -0.526346   0.164032  -0.386303 
36
Energy=-233.088250882 Properties=species:S:1:pos:R:3:forces:R:3
C -6.40944  -1.89128    1.69419    0.883278    0.41501    1.38446  
N -5.15928  -2.54429    1.40241   -1.69518    -1.97464    1.00203  
C -5.15245  -4.00591    1.42533    0.254946    0.788178  -0.0904688
C -4.09669  -1.84967    0.910585   1.72223     1.24029   -1.68297  
C -3.17474  -1.23687    1.75951    0.264853   -0.709852  -0.132117 
C -2.08631  -0.540299   1.28673    0.652762    0.413384   0.406087 
C -1.82966  -0.399275  -0.070498   0.0673546   0.308482   0.136057 
C -0.695667  0.335086  -0.602394  -0.394888   -0.294699   0.164987 
C  0.359767  0.800718   0.0748984  0.353872   -0.185984   0.0419366
C  1.47176   1.53649   -0.490513  -0.183198    0.506484   0.104939 
C  1.50879   1.85111   -1.85422    0.447421   -0.0407251 -0.315189 
C  2.53976   2.60607   -2.38875   -0.292157   -0.354565  -0.227425 
C  3.49787   3.14254   -1.52723    0.284849    0.0336593 -0.822083 
N  4.51033   4.01505   -2.05605    0.103051    0.500434  -0.648286 
O  4.59561   4.1675    -3.26887   -0.318372   -0.446978   0.47439  
O  5.21429   4.62747   -1.2777    -0.00355582 -0.216016   0.360025 
C  3.48756   2.84705   -0.172735   0.391301    0.589427   0.521359 
C  2.48535   2.0701     0.340874  -0.630034   -0.421777  -0.438889 
C -2.77451  -0.944891  -0.940948   0.199774    0.0293821  0.0769061
C -3.84976  -1.652     -0.488219  -1.54889    -0.201871   0.821009 
H -6.67488  -1.22932    0.907893  -0.654943    0.40573   -0.977171 
H -6.1738   -1.23687    2.55027   -0.618014    0.0740688  0.252773 
H -7.21452  -2.58484    1.97366    0.472658    0.280851  -0.313126 
H -6.12421  -4.41848    1.71823    0.347692    0.259508  -0.249406 
H -4.86259  -4.27528    0.435962  -0.0396945  -0.994635  -0.932413 
H -4.38456  -4.40087    2.08924    0.0696599   0.0702532  0.351217 
H -3.18329  -1.48522    2.79711   -0.422907    0.249604   0.590383 
H -1.4001   -0.0631287  1.9942    -0.308831   -0.317629  -0.160357 
H -0.741023  0.487166  -1.65469   -0.116351    0.111757  -0.624232 
H  0.417765  0.554712   1.11538    0.179856    0.158433   0.445064 
H  0.760927  1.47407   -2.54241    0.117214    0.027048   0.219163 
H  2.56817   2.71506   -3.48089    0.211272    0.356746   0.678453 
H  4.24661   3.30073    0.483216  -0.395935   -0.300503  -0.438344 
H  2.43828   1.87763    1.39008    0.0486405  -0.151785   0.401433 
H -2.63545  -0.787117  -1.98542   -0.00927054 -0.0186775 -0.618015 
H -4.64915  -1.94065   -1.18474    0.559537   -0.188395   0.237821 
36
Energy=-232.74727157 Properties=species:S:1:pos:R:3:forces:R:3
C -6.56717  -2.21764    0.62697     1.02829    0.795129  -1.07968   
N -5.78987  -1.20228    1.29076    -1.65962    0.935898   0.988921  
C -6.36134  -0.556856   2.47225     0.491797  -0.850196  -0.435626  
C -4.48691  -0.965457   0.974978    2.86596   -0.281992  -0.278191  
C -4.13704  -0.0864763 -0.0502812  -0.0525596  0.32462    0.6399    
C -2.82763   0.17876   -0.379676    0.588932   0.589016  -0.543501  
C -1.76204  -0.410888   0.28716    -0.149947   0.210582   0.300369  
C -0.36441  -0.140168  -0.00154805  0.235967   0.176289  -0.582396  
C  0.166642  0.99443   -0.470749   -0.347645   0.0391513 -1.41398   
C  1.48137   1.27572   -1.09984     0.580762  -1.1646     1.69396   
C  2.24129   2.23189   -0.4155      0.296887   0.502681  -0.541201  
C  3.5913    2.39725   -0.677623   -0.20345    0.42399    0.0706233 
C  4.21636   1.52208   -1.56721     0.475872   0.357871   0.350361  
N  5.64315   1.58915   -1.7332      0.550419   0.356277  -0.933417  
O  6.16328   0.957486  -2.6453     -0.581568  -0.0925934  0.439073  
O  6.28023   2.34487   -1.02648    -0.288532  -0.048798   0.350027  
C  3.48936   0.566609  -2.26049     0.487231  -0.47327   -0.381575  
C  2.14865   0.434477  -2.02199    -0.892855   0.462528   0.655269  
C -2.08643  -1.34604    1.27123     0.0714633  0.156599  -0.125769  
C -3.37898  -1.60782    1.62038    -1.64749   -0.646664  -0.2957    
H -6.39664  -3.15299    1.09915    -0.400224  -1.17245    0.636312  
H -6.0893   -2.30695   -0.363145   -0.452687  -0.0324015 -0.026488  
H -7.63207  -1.97867    0.49981     0.406196   0.0402173  0.264186  
H -5.89998   0.40657    2.71573    -0.102108  -0.298444  -0.342984  
H -7.39111  -0.475445   2.21076    -0.933493   0.628122   0.146116  
H -6.31636  -1.20322    3.34782     0.212601  -0.129322   0.384615  
H -4.88332   0.5612    -0.452701   -0.543187  -0.111138  -0.544827  
H -2.60506   0.86444   -1.20393    -0.15529   -0.142825   0.345298  
H  0.274012 -0.972206   0.179131    0.519976  -0.57298    0.0145535 
H -0.48665   1.8383    -0.557831   -0.401871   0.476863   0.0649608 
H  1.78901   2.90504    0.303777   -0.120622  -0.2269    -0.0939076 
H  4.09743   3.24144   -0.191153    0.132793  -0.741892  -0.26564   
H  4.01497  -0.120582  -2.94149    -0.29024    0.463457   0.377795  
H  1.58824  -0.330957  -2.51204    -0.245358  -0.281533  -0.213722  
H -1.28543  -1.8634     1.74651     0.374004  -0.305324   0.38353   
H -3.6068   -2.44937    2.28924     0.149599   0.634032  -0.00726494
36
Energy=-232.784705853 Properties=species:S:1:pos:R:3:forces:R:3
C -6.99166  -0.807793  -0.349385  -1.02681    1.66208    0.0542167
N -6.11614   0.194592   0.203984  -1.52502    0.145295   0.340144 
C -6.66964   1.20424    1.1047     0.244829  -0.762466  -0.716819 
C -4.76966   0.0431389  0.0715203  2.89599   -0.703562   0.520112 
C -4.09032   0.535469  -1.04306   -0.137292   0.434357   0.689085 
C -2.72872   0.405903  -1.1936     1.24464    0.0175167 -0.538981 
C -1.93523  -0.22461   -0.244566  -0.632923   0.283695   1.01563  
C -0.482115 -0.375281  -0.212504   0.634232   0.214055  -0.872038 
C  0.473128  0.363544   0.362932  -0.657631   0.257853   0.535037 
C  1.91258   0.241991   0.235465   0.296968  -0.443701  -0.763086 
C  2.43596  -0.986211  -0.186029   0.523359  -0.190161   0.167179 
C  3.79454  -1.15223   -0.398774  -0.280314  -0.347757   0.0747961
C  4.63391  -0.042786  -0.286581   0.392536  -0.808351  -0.0132742
N  6.02737  -0.183613  -0.609771   0.555467  -0.349255  -0.539716 
O  6.43621  -1.24671   -1.06159   -0.629083   0.301357   0.386508 
O  6.75068   0.784529  -0.483424  -0.176507   0.230262   0.240735 
C  4.14435   1.18546    0.130348   0.500801   0.627051  -0.244058 
C  2.80589   1.33113    0.373579  -0.911065  -0.660348   0.102516 
C -2.60016  -0.785876   0.846749  -0.0339842  0.219049  -0.110611 
C -3.94691  -0.651958   1.01842   -1.82193   -0.359892  -0.490285 
H -6.51138  -1.40835   -1.08122    0.637884  -0.65788   -0.201058 
H -7.72112  -0.201464  -0.912339  -0.494791  -0.492333   0.0480595
H -7.51597  -1.39066    0.420446   0.176241  -0.106155  -0.150468 
H -7.57756   0.858139   1.61089    0.329482  -0.041797  -0.0346331
H -5.87029   1.41889    1.77582    0.29149    0.266304   0.983476 
H -6.88831   2.13309    0.579495  -0.247254   0.112111  -0.296086 
H -4.59206   1.21413   -1.69577   -0.450461  -0.107059  -0.573944 
H -2.24434   0.795286  -2.09518   -0.190689   0.0248898  0.347967 
H -0.198662 -1.19142   -0.833858   0.498972  -0.553626  -0.631872 
H  0.155472  1.1202     1.05072   -0.183356   0.674672   0.0827783
H  1.80354  -1.85761   -0.31155   -0.0133002  0.239717   0.117149 
H  4.14847  -2.16913   -0.613526   0.174134   0.762721  -0.112479 
H  4.82903   2.04555    0.19122   -0.373605  -0.554075   0.0113401
H  2.40956   2.28446    0.645959  -0.14528    0.365607   0.196797 
H -2.02012  -1.33609    1.551      0.236944  -0.253341   0.493809 
H -4.45959  -1.22565    1.80297    0.297329   0.553167  -0.117933 
36
Energy=-232.212071876 Properties=species:S:1:pos:R:3:forces:R:3
C -6.65539  -1.09408     1.87508    1.08907   -0.930811    1.31975   
N -5.58606  -0.19275     2.23507   -0.351898   0.760001    0.30035   
C -5.67423   0.63521     3.43745   -0.310133  -1.01345    -0.480534  
C -4.41804  -0.22398     1.53632    2.66596   -0.610306   -0.99438   
C -4.26865   0.479521    0.340937   0.204585   0.267674    0.638766  
C -3.09452   0.473705   -0.37655    0.909146   0.189144   -0.997722  
C -1.975    -0.233739    0.04064   -0.132714   0.00142297  1.33375   
C -0.641009 -0.282063   -0.554013   0.667611   0.495669   -1.10463   
C  0.468108  0.422426   -0.302946  -0.874798   0.665751    0.801272  
C  1.73459   0.524583   -1.01824    0.112465  -1.08211    -1.30391   
C  2.35613  -0.698907   -1.29543    0.532724   0.0944861  -0.00265051
C  3.49908  -0.762728   -2.07527    0.194564  -0.164415    0.228474  
C  3.9719    0.406291   -2.67345   -0.0611479 -0.748769   -0.0169445 
N  5.07572   0.307015   -3.58951    1.04703    0.73365    -0.91068   
O  4.92417   0.621501   -4.76407   -0.549625  -0.197954    0.907655  
O  6.16068  -0.00456036 -3.13982   -0.286369  -0.34275     0.303062  
C  3.37798   1.63231    -2.41617    0.352882   0.342551   -0.821194  
C  2.27054   1.6908     -1.61491   -0.821878  -0.807416    0.957552  
C -2.12085  -1.00063     1.19768   -0.121594   0.265261   -0.0238897 
C -3.27266  -0.992638    1.92871   -1.85631   -0.382917    0.301891  
H -7.59467  -0.690107    2.16055   -0.919062   0.57942    -0.227169  
H -6.46711  -1.91135     2.59151   -0.619551  -0.84293    -0.391128  
H -6.64307  -1.49368     0.851628   0.200957   0.584693    0.401735  
H -4.70162   0.902931    3.86487   -0.237358  -0.139252   -0.424911  
H -6.2331    1.47886     3.10375   -0.243996   1.31887     0.254095  
H -6.27731   0.150229    4.20395    0.103538  -0.285802    0.161515  
H -4.99935   1.21082     0.0770323 -0.65473   -0.0563867  -0.355356  
H -3.03281   1.02929    -1.31815   -0.0233147 -0.0325843   0.391017  
H -0.643821 -0.966254   -1.36911    0.267686  -0.397756   -0.945106  
H  0.467507  1.035       0.575251  -0.306085   0.67308     0.404286  
H  1.99295  -1.62731    -0.869733  -0.123038   0.257541    0.0154282 
H  3.99907  -1.73701    -2.15441   -0.121121   0.653834   -0.369541  
H  3.7635    2.53334    -2.91795   -0.227319  -0.520508    0.343689  
H  1.77447   2.62191    -1.45044   -0.144025   0.391733    0.132927  
H -1.29784  -1.6074      1.49706    0.418315  -0.310337    0.300853  
H -3.4085   -1.71426     2.74619    0.219532   0.59167    -0.128318  
36
Energy=-232.669744405 Properties=species:S:1:pos:R:3:forces:R:3
C -1.5869    -3.90653   4.15805   0.833138  -0.0484019 -1.35378  
N -2.46151   -3.64221   3.04446  -1.34055   -1.87151    0.273362 
C -3.74071   -4.34856   2.98315   0.592685   0.803615   0.385598 
C -2.22869   -2.62176   2.17384   0.298045   2.69868   -1.15728  
C -1.41964   -2.79647   1.05085  -0.845448  -0.219805  -0.158753 
C -1.17965   -1.78439   0.15001   0.536435   0.380405  -0.739087 
C -1.72753   -0.517026  0.296473  0.758166  -0.350426   0.64615  
C -1.41818    0.624872 -0.55322   0.156731  -0.37894   -0.41889  
C -0.240436   1.03693  -1.03552  -1.6211     0.0353477  1.07648  
C -0.208733   2.26937  -1.83462   1.64488   -0.13662   -1.03737  
C -0.140518   3.59026  -1.37566  -0.498752  -0.343446   0.099862 
C  0.110888   4.63961  -2.24414  -0.298363   0.0367134  0.187608 
C  0.400429   4.35373  -3.57922   0.151161   0.628295   0.24775  
N  0.807453   5.4242   -4.44885  -0.472711   0.327494  -1.06574  
O  1.19051    5.1593   -5.58223  -0.0284265 -0.336447   0.717783 
O  0.666412   6.56891  -4.06651   0.118266  -0.102521   0.432802 
C  0.339036   3.05576  -4.06251   0.442895  -0.0174828 -0.85852  
C  0.0539836  2.02894  -3.20447  -0.232055   0.374897   0.718207 
C -2.48495   -0.297424  1.44809  -0.090583  -0.045821  -0.427741 
C -2.74531   -1.29454   2.34201   0.446162  -1.27326    1.24714  
H -1.64718   -3.11014   4.85737  -0.22928    0.546912   1.23444  
H -0.57528   -3.82966   3.72517   0.0933121 -0.327107   0.31827  
H -1.71708   -4.89879   4.61165  -0.160436   0.478774  -0.257963 
H -4.16406   -4.40751   1.97437   0.382812   0.0270166  0.234554 
H -3.49345   -5.30126   3.39138  -0.273002  -1.08877   -0.0642836
H -4.47896   -3.9091    3.65269  -0.37362    0.285494   0.0601983
H -1.14871   -3.78606   0.75816   0.541683  -0.482955   0.23382  
H -0.523628  -1.96727  -0.707469 -0.308927  -0.0319057  0.246698 
H -2.30633    1.11764  -0.870847 -0.527941   0.745385  -0.0348595
H  0.623423   0.464901 -0.765313  0.551908   0.2258    -0.182874 
H -0.330421   3.83921  -0.33787   0.0283242 -0.271113  -0.0632963
H  0.0339731  5.65678  -1.83806   0.375082  -0.450144  -0.536823 
H  0.5908     2.86111  -5.11654  -0.183727   0.182861   0.592901 
H  0.0538317  1.02016  -3.55441  -0.0702399 -0.36347   -0.153871 
H -2.85572    0.687008  1.61713  -0.280633   0.510152   0.170965 
H -3.21641   -1.0577    3.30609  -0.115888  -0.147696  -0.613441 
36
Energy=-232.611840179 Properties=species:S:1:pos:R:3:forces:R:3
C  0.285447   4.7702   -3.09818  -0.269827  -0.80652     1.65401  
N -0.499898   3.58216  -3.31928  -0.616219   1.64421    -1.98361  
C -1.03722    3.38564  -4.66482   0.49981    0.26678     0.853086 
C -0.578523   2.58216  -2.39878   0.536127  -2.25541     1.55568  
C -1.51658    2.61805  -1.36682  -0.22674   -0.314571   -0.626905 
C -1.62382    1.6138   -0.43226  -0.568705  -0.412393    0.778244 
C -0.804546   0.49298  -0.452031 -0.119577  -0.115148   -0.47642  
C -0.899814  -0.617878  0.479902 -0.176874   0.337665    0.0367457
C -2.00659   -1.15187   1.00846   0.339227   0.631198    1.5797   
C -1.97473   -1.97531   2.25624  -0.283836  -1.23072    -2.09008  
C -3.12323   -2.20587   3.02296   0.188105   0.327565    0.154707 
C -3.18982   -3.26286   3.91567  -0.033404   0.256838    0.140547 
C -2.12748   -4.16649   3.96933  -0.858828   0.20586     0.309352 
N -2.25695   -5.32482   4.81087   0.0804203 -1.43773     0.289057 
O -3.07015   -6.19789   4.53176   0.183402   1.08332    -0.162045 
O -1.48746   -5.43458   5.74482   0.105602   0.402265   -0.0936715
C -0.976905  -3.96317   3.22307   0.509415  -0.721733    0.28245  
C -0.905405  -2.89553   2.37049  -0.596693   0.65373     0.195326 
C  0.187272   0.466232 -1.43372  -0.116615   0.040743    0.135194 
C  0.296079   1.44581  -2.37697   0.364314   1.67793    -0.577179 
H  1.18729    4.69441  -3.65302   0.90669    0.426423   -0.893638 
H  0.591856   4.67896  -2.04251  -0.0912117  0.49585    -0.137275 
H -0.241183   5.72314  -3.24597   0.019949  -0.38739    -0.166053 
H -0.294277   3.00159  -5.37255  -0.0774265 -0.106002   -0.0111178
H -1.8592     2.72365  -4.51805  -0.523543  -0.809706   -0.393637 
H -1.45459    4.31236  -5.0565    0.204129   0.205885    0.0770535
H -2.31261    3.32672  -1.4166   -0.0393462  0.74609     0.204988 
H -2.36608    1.69663   0.36853   0.162151  -0.023273   -0.36314  
H  0.0483762 -1.00424   0.770027  0.643762  -0.109928    0.291852 
H -2.94493   -0.801176  0.63029  -0.488284   0.0386885   0.229617 
H -3.97613   -1.53826   2.97932   0.183975   0.00538505 -0.192129 
H -4.07194   -3.31479   4.5673    0.524891  -0.401684   -0.379198 
H -0.164095  -4.70412   3.27392  -0.454116   0.459336    0.0103549
H -0.0451891 -2.75701   1.75329   0.292215  -0.0824062  -0.147352 
H  0.872612  -0.349466 -1.42367   0.399907  -0.445853   -0.139162 
H  1.17117    1.47311  -3.04101  -0.602846  -0.245297    0.0546528
36
Energy=-232.588617626 Properties=species:S:1:pos:R:3:forces:R:3
C -6.07383    2.93911   -0.491473   0.162253   1.00347    1.77621    
N -4.71833    3.43643   -0.459278   0.369391   0.651323  -0.907593   
C -4.42726    4.86891   -0.50467   -0.501751  -1.10837    0.43942    
C -3.69953    2.55872   -0.246723   2.11846   -1.72863    1.14395    
C -3.14004    1.8287    -1.29564    0.483425   0.61243    0.0733708  
C -2.10179    0.945383  -1.10807    0.408908  -0.637269  -0.472722   
C -1.53784    0.719482   0.140437  -0.447003  -0.476355  -0.234254   
C -0.491201  -0.258185   0.387819   0.542049   0.0482134 -0.295586   
C -0.129715  -1.29386   -0.377801  -0.661724  -0.0854602 -0.757661   
C  0.900544  -2.30495   -0.192092   0.559057   0.0583342  1.35024    
C  2.14065   -1.83249    0.253984   0.347866  -0.307053  -0.200977   
C  3.16917   -2.70459    0.570492   0.222959   0.070165  -0.000411089
C  2.92129   -4.07772    0.538082   0.221811   0.377556   0.0865889  
N  3.92747   -5.00024    0.989271   1.61328   -0.583771  -0.168011   
O  4.57963   -5.60714    0.147953  -0.815564   0.371888   0.148301   
O  4.16112   -5.09432    2.17797   -0.563279   0.32264   -0.157882   
C  1.70374   -4.57475    0.0992074  0.146893  -0.755283   0.282322   
C  0.705125  -3.70573   -0.246362  -0.241184   1.35284   -0.271875   
C -2.12508    1.38642    1.21676    0.32106    0.0153993 -0.173447   
C -3.14393    2.27727    1.04509   -1.62642    0.524029  -0.448618   
H -6.62049    3.36665   -1.29477   -0.463619  -0.0130307 -1.11817    
H -6.47322    3.42423    0.415065  -0.900915  -0.572278   0.168267   
H -6.1961     1.85031   -0.408687   0.458456   0.561968  -0.224013   
H -3.65452    5.13396   -1.2347    -0.250802  -0.221251   0.0325368  
H -5.38098    5.28617   -0.732132  -0.457081   0.822787  -0.520033   
H -4.14392    5.26242    0.470677   0.283438  -0.025803   0.264245   
H -3.36861    2.10861   -2.29952   -0.593403  -0.14818   -0.458611   
H -1.70806    0.383727  -1.96165   -0.120374   0.371158   0.220098   
H  0.0663266 -0.0497226  1.26999    0.269257  -0.136324   0.796924   
H -0.654841  -1.4229    -1.30196   -0.574416  -0.220515  -0.381575   
H  2.3518    -0.771239   0.318828  -0.231636  -0.132109  -0.0913756  
H  4.14831   -2.26394    0.799797  -0.454074  -0.584804   0.144201   
H  1.5333    -5.6625     0.102766   0.0856294  0.655693  -0.071384   
H -0.253164  -4.07611   -0.537219  -0.365424  -0.153746  -0.180398   
H -1.75511    1.17379    2.19301    0.146748  -0.0236298  0.596472   
H -3.68018    2.67238    1.91906    0.507735   0.0939531 -0.388547   
36
Energy=-232.017130057 Properties=species:S:1:pos:R:3:forces:R:3
C -0.292193   5.03095  -2.76467   -0.381158   0.105645   1.91612   
N  0.587877   4.11996  -2.07144    1.51576   -0.0378923 -0.838386  
C  1.94764    4.52165  -1.71264   -1.2117     0.0774671  0.00632482
C  0.113882   2.92394  -1.62607   -1.29065   -2.13253    1.53756   
C  0.0440501  1.81273  -2.46661    0.657605  -0.0447786  0.493577  
C -0.419218   0.590507 -2.03652   -0.402523  -1.44076   -0.0504552 
C -0.849605   0.378191 -0.733629  -1.20849    1.01933    1.68015   
C -1.43231   -0.790228 -0.0564839  0.549561  -0.362004  -1.76586   
C -2.02205   -1.03706   1.11857    1.65232    0.0615736 -0.878352  
C -2.22853   -2.44758   1.51768   -1.88922    0.364275   0.74175   
C -1.58376   -3.13673   2.5518     0.222252   0.328047  -0.52842   
C -2.07612   -4.34065   3.02796    0.16802   -0.164727  -0.187339  
C -3.29144   -4.8144    2.53144    0.642223   0.127196   0.539691  
N -3.85682   -5.99546   3.12525   -1.27038   -1.11568    0.296754  
O -4.7432    -5.89463   3.96527    0.822306   0.576715  -0.559581  
O -3.48789   -7.07333   2.70275    0.400248   0.298479  -0.054948  
C -3.95165   -4.15426   1.50654   -0.867093  -0.631817   0.142456  
C -3.43875   -2.98418   1.01693    0.969133   0.121873   0.271216  
C -0.8539     1.49166   0.107976   0.433147   0.587146  -0.297234  
C -0.382745   2.70571  -0.298505   0.0186312  1.5786    -0.870747  
H  0.273939   5.7795   -3.26073    0.465427   0.379518  -0.861809  
H -0.756617   5.54637  -1.90716   -0.864533   0.496371  -0.462318  
H -1.07592    4.58582  -3.39309    0.611526  -0.141566   0.213612  
H  2.64139    3.6809   -1.60233   -0.391697   0.134347  -0.217515  
H  2.2077     5.17917  -2.5098     0.895453   0.38257   -0.610911  
H  1.96672    5.11927  -0.802184   0.0166342  0.0148434  0.455194  
H  0.555187   1.84008  -3.40275   -0.199661   0.264364  -0.675651  
H -0.469768  -0.247229 -2.73989    0.135769   0.254827   0.171883  
H -1.30999   -1.58831  -0.749753   0.0447998 -1.30102   -0.139348  
H -2.20905   -0.196949  1.75553   -0.177685  -0.236465   0.718761  
H -0.654479  -2.77677   2.97831   -0.147028   0.169902  -0.148263  
H -1.45837   -4.883     3.75578   -0.693808   0.165988  -0.239026  
H -4.91761   -4.54371   1.14947    0.574442   0.206704   0.173083  
H -3.96439   -2.44051   0.263124  -0.171128   0.154403  -0.311609  
H -1.24686    1.36862   1.09062   -0.0469025  0.190686   0.458682  
H -0.534388   3.59228   0.332741   0.418383  -0.451644  -0.119048  
36
Energy=-232.653378428 Properties=species:S:1:pos:R:3:forces:R:3
C -6.19102   2.76236   0.57454   -1.15233   -0.654697   1.7736   
N -5.24272   2.35075   1.58249   -0.0601239  0.979873   0.145284 
C -5.5122    2.57117   3.00234    0.171127  -0.199468  -0.903667 
C -4.16842   1.61256   1.18948    1.94736   -2.07795   -0.577241 
C -3.00415   2.2197    0.718253   0.176435  -0.138483   0.712216 
C -1.90115   1.49588   0.327252   0.745785   0.245486  -0.352365 
C -1.87047   0.108583  0.375188   0.240249   0.145731  -0.0838448
C -0.733333 -0.683372 -0.0588624 -0.162324   0.108606   0.138978 
C  0.432835 -0.238056 -0.539722   0.284445  -0.278482  -1.81101  
C  1.45346  -1.02015  -1.30249   -0.298341  -0.277622   2.42327  
C  2.75458  -0.504368 -1.33577    0.121294   0.0143411 -0.563753 
C  3.83553  -1.30475  -1.66669    0.0492896  0.327146  -0.421401 
C  3.62546  -2.66965  -1.86895    0.454797   0.258512  -0.208005 
N  4.7464   -3.53925  -2.10027    1.291     -0.0331626 -0.298735 
O  5.58242  -3.21185  -2.93414   -0.709573   0.239214   0.311709 
O  4.87105  -4.5378   -1.41925   -0.632229   0.0552614  0.0226276
C  2.34826  -3.20837  -1.8438     0.0798279 -0.824246   0.100106 
C  1.28167  -2.40278  -1.55181   -0.0999787  0.947405   0.0748457
C -3.04712  -0.524836  0.77817    0.264499   0.0347298  0.0669359
C -4.14318   0.178675  1.1842    -1.38714    1.09194   -0.257333 
H -6.03859   3.7652    0.261505   0.430139   0.915637  -0.764672 
H -7.11265   2.7898    1.17994   -0.412088  -0.0556372 -0.68808  
H -6.3207    2.0581   -0.258814   0.331016   0.238616   0.351936 
H -5.96081   3.5528    3.19071    0.0466603 -0.268711  -0.156562 
H -6.15379   1.75987   3.25844   -1.0346    -0.415833   0.965818 
H -4.62031   2.46447   3.61844    0.208989   0.163774  -0.344764 
H -2.87528   3.26937   0.859499  -0.250451   0.608066  -0.382904 
H -1.01669   2.01905  -0.0510658 -0.384375  -0.0581253  0.293741 
H -0.874073 -1.73104   0.0640424 -0.17328   -0.715084  -0.138157 
H  0.57458   0.822882 -0.568052   0.290172   0.376834  -0.0506587
H  2.95185   0.545661 -1.15254   -0.217509  -0.126184   0.0920926
H  4.80812  -0.809914 -1.78787   -0.331488  -0.675718   0.2053   
H  2.21789  -4.29195  -1.98913    0.0781142  0.645029   0.038794 
H  0.299734 -2.8159   -1.47958   -0.339412  -0.170823  -0.0756761
H -3.06985  -1.58976   0.754339  -0.11758   -0.603885   0.0788897
H -5.0966   -0.340761  1.35348    0.551622   0.177911   0.282683 
36
Energy=-232.214492526 Properties=species:S:1:pos:R:3:forces:R:3
C -6.80428   -0.280042  1.12821    -1.40806   -0.258989    -1.55452    
N -6.08796   -0.593897 -0.0835966  -1.49487   -0.000652516  0.0499159  
C -6.78321   -0.681664 -1.3671      0.130317   0.424873     1.06829    
C -4.72707   -0.567706 -0.0555619   2.91617    0.920684    -0.247518   
C -3.98712   -1.69234   0.310305   -0.102352   0.0851871   -0.915207   
C -2.61132   -1.69433   0.334136    1.35843   -0.524842     0.152072   
C -1.86298   -0.575152 -0.00538185  0.0071716  2.1808       0.790471   
C -0.417276  -0.309761  0.0346833   0.297597  -1.76855     -0.105201   
C  0.366879   0.755703  0.233098   -0.398731   0.623717    -1.2648     
C  1.81735    0.951519 -0.0338785  -0.140157  -1.84533      1.13302    
C  2.53299    1.49647   1.03895     0.269061   0.478533    -0.373333   
C  3.9164     1.44154   1.08047     0.127243   0.341651    -0.000360256
C  4.59241    0.739386  0.0814815  -0.11816    0.260785     0.308892   
N  6.01588    0.557566  0.16776     1.62593    0.644469     0.330909   
O  6.74325    1.43005  -0.29174    -0.853265  -0.370784    -0.0085053  
O  6.45953   -0.408532  0.756206   -0.658501  -0.0390779   -0.204461   
C  3.91061    0.19069  -0.993765    0.688862  -0.397498    -0.27046    
C  2.54643    0.281402 -1.04516    -1.03564    0.468849     0.670214   
C -2.58067    0.582841 -0.308859   -0.606428  -0.102688    -0.0738655  
C -3.94414    0.596539 -0.352616   -1.67191   -0.0539073    0.608018   
H -6.41048   -0.773909  1.9814      0.751909  -0.102802     0.681059   
H -7.77608   -0.766871  0.940432   -0.153351   0.452611     0.460908   
H -6.957      0.797783  1.27739     0.113505  -0.0843728    0.219595   
H -6.55615    0.147548 -2.0462      0.0690759 -0.127874     0.0150045  
H -6.48327   -1.63066  -1.74772     0.280907  -0.604404    -0.974352   
H -7.86124   -0.735549 -1.22084     0.0481602  0.214041     0.161399   
H -4.47856   -2.63755   0.368788   -0.386396  -0.334569     0.548465   
H -2.07665   -2.59815   0.644478   -0.224007   0.208484    -0.149797   
H  0.0343419 -1.26182  -0.114094    1.10085   -0.66979     -0.296983   
H -0.118721   1.68089   0.466988   -0.223354   0.512977     0.313769   
H  2.03242    2.02076   1.84493    -0.113098  -0.169548    -0.167743   
H  4.41654    1.99018   1.88937     0.0440776 -0.614536    -0.442341   
H  4.47092   -0.372849 -1.75582    -0.360189   0.382183     0.39886    
H  2.00647   -0.181059 -1.84182    -0.217452  -0.147736    -0.328435   
H -2.02722    1.47236  -0.502754    0.100879   0.485497    -0.186727   
H -4.48029    1.55089  -0.448683    0.235777  -0.467391    -0.346255   
36
Energy=-233.295594795 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62168   1.59458    1.21872   0.474319   0.819924   0.697604  
N  5.44516   1.40018    1.99264   1.21276    1.15633    1.10131   
C  5.60608   1.223      3.42077  -0.729807  -0.53038    0.160901  
C  4.32421   0.925572   1.41914  -2.40578   -0.910012  -1.37804   
C  3.51928   1.75068    0.576549  1.13391   -0.336427   1.01677   
C  2.31039   1.34325    0.12703  -0.739085  -0.0570803 -0.742251  
C  1.82588   0.0542465  0.374505  0.103263   0.219139   0.270354  
C  0.635669 -0.518387  -0.137449 -1.37706    0.68022   -0.766086  
C -0.423114  0.145183  -0.659128  0.380038   0.0869922  0.140478  
C -1.62027  -0.433682  -1.2119    0.379939   0.539872   0.160147  
C -1.7237   -1.79206   -1.44761  -0.400528  -0.870463  -0.0953627 
C -2.85863  -2.32434   -2.00918  -0.124922   0.772964   0.22115   
C -3.91439  -1.48651   -2.38537   0.590813  -0.552756  -0.182622  
N -5.02374  -2.07664   -3.06143   0.31094   -1.24512    0.765521  
O -5.06449  -3.31115   -3.09593  -0.103711   1.10498   -0.210657  
O -5.86879  -1.34039   -3.49712  -0.609724   0.313596  -0.473867  
C -3.80225  -0.127211  -2.21051   0.0594225  1.46189    0.490393  
C -2.67948   0.398828  -1.57102  -0.248609   0.452447  -0.763207  
C  2.59688  -0.791047   1.14658   1.63054    0.407016   0.272387  
C  3.8478   -0.385771   1.60284  -0.0597098 -0.349145   0.139395  
H  7.28793   0.748994   1.36156   0.459488  -0.128914  -0.123791  
H  7.11943   2.53602    1.50421   0.101485  -0.287767   0.104713  
H  6.36165   1.69574    0.200254 -0.255308  -0.0848206 -1.16922   
H  5.04716   0.317991   3.62265   0.0601024 -0.444634   0.684797  
H  6.63971   1.08755    3.74951  -0.203754   0.237582  -0.247299  
H  5.08414   2.00524    4.01796   0.596109  -0.0359509 -0.516486  
H  3.87572   2.72932    0.33953   0.158953   0.414524  -0.0323026 
H  1.73923   2.0202    -0.496116 -0.0428582 -0.0890982  0.00982977
H  0.59977  -1.58156   -0.108932 -0.0283537 -0.602719   0.155535  
H -0.401     1.22404   -0.675014  0.030312   0.13467    0.0729411 
H -0.899803 -2.42701   -1.18855   0.0756108 -0.264302  -0.00219308
H -3.02273  -3.35314   -2.16664   0.208936  -0.982113  -0.129954  
H -4.60444   0.543933  -2.52533   0.239544  -0.308608   0.0435538 
H -2.5068    1.48559   -1.47998  -0.503035  -0.701411   0.039731  
H  2.26447  -1.78172    1.34949  -0.0885629 -0.53585    0.0287999 
H  4.49748  -1.16012    2.0277   -0.285689   0.515423   0.257023  
36
Energy=-232.02187557 Properties=species:S:1:pos:R:3:forces:R:3
C  4.47204   2.05088   4.13899    0.19826    0.928958  -0.490746 
N  4.79117   1.06205   3.16861    1.35744    0.50791    0.322741 
C  6.16465   0.933477  2.72117    0.387599  -0.304364   0.983001 
C  3.85041   0.629709  2.3091    -2.35962   -0.949007  -1.84153  
C  2.80222  -0.240032  2.7375     1.70641    0.604826   0.0505446
C  1.94873  -0.812381  1.85804   -1.48821   -0.243412  -0.68992  
C  1.97744  -0.504925  0.493425  -1.95342    1.98698   -0.354554 
C  0.888449 -0.42201  -0.569779  -0.598552  -2.36235    0.620477 
C -0.414512 -0.073047 -0.68815    0.85414    1.09389    1.14214  
C -1.38857  -0.265196 -1.75895    1.67109   -0.893015  -0.474819 
C -2.69424  -0.608303 -1.46072   -0.615225   0.154682   0.134999 
C -3.549    -1.0449   -2.44334    0.676786   0.419857  -0.480714 
C -3.09304  -1.18332  -3.75902   -0.426829   0.0699936  0.755351 
N -4.01744  -1.70355  -4.71456    1.5313    -0.608133  -1.16745  
O -3.54578  -1.98659  -5.82104   -0.687466   0.359006   0.800371 
O -5.1487   -1.91508  -4.36594   -0.655099   0.0261346 -0.0660416
C -1.78119  -0.901329 -4.05968    1.24145    0.705595  -0.461854 
C -0.939444 -0.386793 -3.07328    0.337837  -0.697985  -0.49939  
C  2.9472    0.369446  0.0460952  1.16633    0.566379   1.08915  
C  3.8216    0.973548  0.944818   0.386681  -0.0109427 -0.219376 
H  3.42833   2.33334   4.03803   -0.0305102  0.149399   0.104905 
H  5.12789   2.92727   4.00726   -0.355045   0.0995191 -0.0639719
H  4.66548   1.68114   5.10904    0.0548453 -0.44918    1.37873  
H  6.31123  -0.138452  2.76201    0.507012  -0.474981  -0.417648 
H  6.40905   1.29135   1.71768   -0.142764   0.242019   0.216193 
H  6.8705    1.33487   3.4838    -0.60124    0.116294  -0.624453 
H  2.73042  -0.468974  3.77836    0.0514522 -0.141057   0.40262  
H  1.18372  -1.47572   2.24215   -0.118453   0.0456685 -0.115393 
H  1.29886  -1.08929  -1.29001   -0.110471  -0.282303  -1.41852  
H -0.8419    0.589329  0.0489138  0.0184179 -0.128081   0.733175 
H -3.03089  -0.532519 -0.445834  -0.156965  -0.0194591  0.284605 
H -4.56708  -1.27149  -2.29388   -0.850345  -0.239743   0.514474 
H -1.40102  -1.03185  -5.0753    -0.228648  -0.0150323  0.322486 
H  0.138767 -0.221504 -3.24446   -0.857125   0.0232524 -0.203056 
H  2.99511   0.63304  -0.984111  -0.0468574  0.310947  -0.488453 
H  4.42565   1.8072    0.567528   0.135776  -0.592261   0.221935 
36
Energy=-230.588086913 Properties=species:S:1:pos:R:3:forces:R:3
C  6.9738    -1.27537   -0.0883486   0.899835    0.760112  -0.46896   
N  6.0716    -0.205217  -0.336813    0.118285    1.01866    0.0830285 
C  6.46296    1.16488   -0.0592283   1.69395    -0.431137   0.0411401 
C  4.74261   -0.414774  -0.312821   -3.20801    -1.05865   -0.0250535 
C  4.0823    -1.09247   -1.38211     1.29864     0.801451   1.12594   
C  2.73356   -1.16646   -1.45219    -2.41239    -0.51853   -0.00128773
C  1.91243   -0.675835  -0.431135   -0.880736    3.48478    2.04736   
C  0.490401  -0.317301   0.101265   -1.8974     -2.02315   -3.76692   
C -0.402465   0.689752   0.250017    2.60197     0.263239  -0.828814  
C -1.8549     0.753656   0.218484   -0.322067   -1.68841    0.297701  
C -2.52912    0.719638   1.42501    -0.494603    0.250589   0.398931  
C -3.89414    0.571532   1.46433    -0.144599    0.128248  -0.881212  
C -4.61723    0.41508    0.276569    0.604309    0.0294743  0.790966  
N -6.01963    0.184864   0.410774   -0.803234    0.601007  -1.88777   
O -6.76218    0.829066  -0.337892    0.725348   -0.625813   0.872561  
O -6.37546   -0.677207   1.16988    -0.228833   -0.119287   0.568878  
C -3.95381    0.388628  -0.927603    0.350958    0.591057  -1.08487   
C -2.57775    0.61506   -0.965685    0.322049   -0.640258  -0.335772  
C  2.51554   -0.0549378  0.643946    3.35349    -0.139184   0.328356  
C  3.90288    0.0146811  0.731563    0.337406   -0.0343838  0.565064  
H  7.40021   -1.16188    0.903923    0.363523   -0.204871   0.269911  
H  7.76706   -1.2966    -0.853772    0.107625    0.153514   0.268728  
H  6.46067   -2.19468   -0.170104   -0.629864   -0.956348   0.0807996 
H  7.07757    1.36259   -0.928338    0.359715    0.872872  -0.362298  
H  5.67901    1.92379    0.00634007 -0.00186799 -0.698635   0.0826501 
H  7.17192    1.2314     0.797453   -0.64413     0.0367228 -0.0344477 
H  4.68179   -1.50913   -2.16185     0.203436   -0.122171  -0.324362  
H  2.29048   -1.68051   -2.29612    -0.126535    0.0572685 -0.0534415 
H  0.120285  -1.31245    0.0296794  -1.69187    -0.85449    0.368341  
H -0.0330797  1.69967    0.341014    0.558846    0.413408  -0.237976  
H -1.96837    0.806663   2.33444     0.0814649   0.0056553  0.287766  
H -4.47322    0.590212   2.34437    -0.200303   -0.0776889  1.02975   
H -4.49917    0.238093  -1.86194     0.138305    0.0231984  0.366034  
H -1.98984    0.523885  -1.89585    -0.638246    0.186499   0.485824  
H  1.92364    0.323839   1.4435      0.0944176   0.21423    0.539373  
H  4.32574    0.327262   1.69368     0.111134    0.30102   -0.605922  
36
Energy=-233.07423353 Properties=species:S:1:pos:R:3:forces:R:3
C -2.1425     4.58208    1.16987   -0.173343    0.337912  -0.863046 
N -0.740499   4.34882    1.20522    0.0537092   1.66247    0.477897 
C  0.142622   5.49707    1.16558    0.168464   -0.237132   0.754995 
C -0.239045   3.17562    0.777658   0.920559   -2.73262   -0.933941 
C -0.378417   1.98576    1.5545    -0.0719432   1.55736   -0.297517 
C  0.257584   0.839677   1.22063    0.0363918  -1.04352   -0.091677 
C  1.00261    0.724246   0.0420149  0.218308    0.353083   0.302343 
C  1.59656   -0.45573   -0.469674   0.521259   -1.66582    0.752059 
C  1.84139   -1.60047    0.210861  -1.16305    -0.46348    0.206502 
C  2.20676   -2.90479   -0.336037   1.00507     1.67235   -0.421733 
C  2.1201    -4.10355    0.347261  -0.219787   -0.347869   0.323033 
C  2.71797   -5.23838   -0.14415   -0.0348116   0.416696  -0.909143 
C  3.45751   -5.18393   -1.33083   -0.345892   -0.0359714  0.919512 
N  4.14082   -6.37274   -1.72588   -1.17452    -0.905548  -0.683222 
O  3.47215   -7.40828   -1.812      0.748556    1.02673    0.383206 
O  5.30351   -6.26953   -2.01488    0.667399   -0.0866338 -0.152473 
C  3.60108   -3.98621   -1.99091   -0.0633529   1.10195   -0.875507 
C  2.92928   -2.85477   -1.52744    0.868919   -0.231241  -0.45909  
C  1.12237    1.84028   -0.761224  -1.00949     1.24535    0.299302 
C  0.461183   3.02027   -0.433075   0.172645    0.175891  -0.29539  
H -2.64832    3.69343    0.804149  -0.159761    0.0485455 -0.0308895
H -2.35949    5.44841    0.523366  -0.11545    -0.280823  -0.154515 
H -2.49066    4.8387     2.13323   -0.626923    0.205629   1.28296  
H  1.10342    5.07084    1.42516    0.546726    0.163579  -0.163278 
H  0.227861   6.01858    0.20873   -0.278699    0.0772542  0.0276736
H -0.0776946  6.202      1.99954   -0.284687   -0.325604  -0.714262 
H -0.969017   2.02996    2.44344   -0.214022    0.07642    0.379686 
H  0.125259  -0.0256954  1.85814    0.0510458  -0.0133442 -0.0822303
H  1.87035   -0.411874  -1.49708    0.0196637   0.0784764 -0.624585 
H  1.58247   -1.64576    1.25756   -0.0826214   0.116475   0.196004 
H  1.58053   -4.13434    1.273     -0.123081   -0.0785094  0.299865 
H  2.64659   -6.19206    0.29806   -0.202512   -0.699375   0.727159 
H  4.19907   -3.91967   -2.90252   -0.133017   -0.10302    0.336674 
H  3.07674   -1.856     -1.97451   -0.00264169 -1.03281   -0.0344972
H  1.67491    1.7883    -1.66957    0.189164   -0.0189257 -0.511692 
H  0.421026   3.79913   -1.20375    0.29173    -0.0139261  0.629814 
36
Energy=-230.712946911 Properties=species:S:1:pos:R:3:forces:R:3
C  7.01201  -0.852174   0.679356  -0.23204    0.360605   0.861819   
N  6.08434   0.100691   0.176539  -0.0774194  0.960833  -0.110452   
C  6.36521   1.52335    0.244247   1.72906   -0.328117   0.324189   
C  4.77458  -0.199766   0.106298  -3.12752   -1.27421   -0.133783   
C  4.27461  -1.09624   -0.886189   1.11561    1.07502    1.08019    
C  2.94798  -1.28091   -1.07444   -2.3499    -0.693065  -0.13211    
C  1.99356  -0.686371  -0.241903  -1.30773    3.67912    1.3573     
C  0.503628 -0.348655   0.0836068 -0.670814  -2.83537   -3.65445    
C -0.455759  0.601585  -0.0169628  2.94808   -0.891966  -0.679156   
C -1.8623    0.307674  -0.176262  -0.686966   0.420233   1.44001    
C -2.46255  -0.235684  -1.29693    0.257999  -0.278611  -0.233056   
C -3.82537  -0.396594  -1.35701   -0.269692   0.156746   1.01911    
C -4.62911   0.0251406 -0.292009   0.664822  -0.222229  -0.414998   
N -6.04361  -0.106284  -0.432629  -0.722496   1.71521    0.000971197
O -6.68854   0.939934  -0.304678   0.518497  -1.15272    0.110223   
O -6.50449  -1.17479   -0.735784  -0.105691  -0.366919  -0.0685586  
C -4.05139   0.620423   0.804682   0.379054   0.383149   1.14118    
C -2.66205   0.711922   0.8919    -0.557899   0.775071   0.0023276  
C  2.43931   0.151028   0.760658   3.32736    0.185877   0.675941   
C  3.80255   0.337246   0.970658   0.276277   0.0950567  0.594819   
H  6.55902  -1.83913    0.67474    0.028038   0.0245702  0.0511308  
H  7.31844  -0.568324   1.6997    -0.0872408 -0.283917   0.152721   
H  7.89114  -0.843326   0.0943977  1.1225    -0.165352  -0.83446    
H  7.07121   1.61228   -0.571743   0.357468   0.822323  -0.47657    
H  5.54004   2.22181    0.0828582  0.0256064 -0.684992   0.209204   
H  6.95827   1.78997    1.14876   -0.631106  -0.0134148 -0.101538   
H  4.97844  -1.59358   -1.51726    0.246082  -0.158491  -0.279662   
H  2.62969  -1.9622    -1.85375   -0.123388   0.0371752 -0.0741637  
H  0.200413 -1.36738    0.135537  -1.68591   -0.868333   0.332215   
H -0.156189  1.63777   -0.0522392 -0.0791366  0.224719  -0.178637   
H -1.84675  -0.527324  -2.12446    0.1405    -0.115737  -0.251714   
H -4.33989  -0.85048   -2.15664   -0.131355  -0.388811  -0.954571   
H -4.6662    0.98199    1.63193    0.125186  -0.132978  -0.326965   
H -2.15612   1.25165    1.71159   -0.61018   -0.570575  -0.31601    
H  1.74295   0.615064   1.41857    0.031013   0.309709   0.5031     
H  4.09908   0.839116   1.89931    0.163327   0.200386  -0.635584   
36
Energy=-232.963412583 Properties=species:S:1:pos:R:3:forces:R:3
C  1.44593    2.08996   -5.34706   0.860205  -0.182536  -0.85121   
N  1.61582    0.781585  -4.81769   0.41269   -1.32054   -0.654681  
C  1.48224   -0.392718  -5.66031  -0.994589   1.08551   -1.13303   
C  1.4254     0.543257  -3.5071   -0.265748  -0.165371   3.27674   
C  2.38617    0.954695  -2.53432  -0.540227  -0.341129  -1.37634   
C  2.29082    0.580812  -1.23794   0.0820731  0.270829   0.977023  
C  1.1936    -0.141063  -0.755723  0.178187   0.228783   0.0517103 
C  0.87924   -0.356552   0.61596   0.924455  -0.224384   1.61012   
C  1.62884   -0.0324565  1.69603   0.291301   1.12423   -0.0703367 
C  1.35962   -0.114286   3.12944  -1.11582   -1.09173   -1.22547   
C  2.37161   -0.412287   4.02305   0.453402   0.198142   0.505065  
C  2.08522   -0.750824   5.3231   -0.792557   0.263855  -0.180831  
C  0.755055  -0.8344     5.74945   0.556633  -0.27859   -0.269496  
N  0.498789  -1.2827     7.07969   1.40004   -0.581918   0.209636  
O  1.33215   -2.05413    7.56679  -0.869018   0.669037  -0.330657  
O -0.463266  -0.845535   7.65358  -0.651307   0.0234031  0.298951  
C -0.263681  -0.597493   4.85675  -1.03193    0.810757  -0.769519  
C  0.0349307 -0.180838   3.55925  -0.680031  -0.641389   0.0927307 
C  0.218465  -0.517579  -1.65705   0.0818342  0.554199  -1.42089   
C  0.300923  -0.126695  -2.99033  -0.249088  -0.215297  -0.0354735 
H  0.723859   2.06019   -6.15764  -0.109217   0.289398  -0.208991  
H  2.41036    2.49256   -5.69831  -0.149251  -0.0389336 -0.285554  
H  1.11805    2.73748   -4.58003  -0.548212   0.694207   0.798729  
H  1.53685    0.0821595 -6.63175   0.249004  -0.496515  -0.777579  
H  2.2717    -1.14481   -5.58338  -0.168667   0.302996   0.437421  
H  0.469563  -0.856409  -5.63956   0.582579  -0.0105657  0.350194  
H  3.21947    1.53656   -2.86299   0.350677   0.187466  -0.192314  
H  3.05916    0.911513  -0.550115 -0.0653981 -0.0664243  0.0317073 
H -0.0111574 -0.918401   0.770747 -0.633093  -0.283083   0.200465  
H  2.54225    0.521979   1.54454   0.370562  -0.112572  -0.37939   
H  3.38811   -0.379434   3.68434   0.31908   -0.0151024 -0.0216663 
H  2.80839   -0.937562   6.06628   0.91288   -0.248636   0.395835  
H -1.30774   -0.686931   5.16497   0.380555  -0.0323781 -0.0173848 
H -0.742667  -0.0568018  2.78523   0.348417   0.0672986  0.811343  
H -0.634735  -1.06095   -1.32555  -0.504523  -0.169291   0.158573  
H -0.59324   -0.272464  -3.60792   0.614102  -0.253722  -0.00542877
36
Energy=-232.886043635 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62774   0.940551  -1.51679    1.15566    -0.192001   0.486288  
N  6.06879   0.29317   -0.381278   0.53825    -0.568285   0.470198  
C  6.84647  -0.686062   0.35565    1.48959     0.544336  -0.490659  
C  4.73602   0.141932  -0.273759  -3.1924      0.0439605 -0.0811703 
C  3.89164   1.24523    0.0555304  1.36327    -0.798904  -0.0871503 
C  2.5772    1.07864    0.327504  -0.99178     0.273985  -0.156377  
C  1.94799  -0.16455    0.200645  -0.0201655   0.351833  -0.370771  
C  0.534482 -0.383728   0.14999   -1.23493     1.0461     1.10536   
C -0.463237  0.526667   0.246072   1.7471     -0.650844  -0.99968   
C -1.87052   0.18222    0.215808  -0.425278    0.244842   0.990992  
C -2.67603   0.0656648 -0.901784   0.050519   -0.12801   -0.391747  
C -4.02581  -0.155941  -0.776252   0.153744   -0.0984399  0.929251  
C -4.6095   -0.229357   0.493398   0.341478    0.104998  -0.895413  
N -6.02754  -0.388323   0.537515  -0.139503   -0.162502   2.09959   
O -6.49386  -0.859076   1.5805     0.311659    0.324703  -1.10216   
O -6.67347   0.0253007 -0.38861   -0.392404   -0.0953921 -0.498795  
C -3.8305   -0.0573882  1.61341    0.637673   -0.321947   1.16967   
C -2.44975   0.0917609  1.48083   -0.501203    0.558986   0.427532  
C  2.72142  -1.24862   -0.162209   1.40164     0.299474  -0.331632  
C  4.07188  -1.08516   -0.456761   0.00819643 -0.332971   0.0107579 
H  6.79963   0.206186  -2.29812    0.268774   -0.0229565 -0.509423  
H  7.56774   1.44888   -1.24554   -0.0578523  -0.310277  -0.0907151 
H  5.9709    1.69568   -1.85363   -0.840675    0.673007  -0.440593  
H  7.31381  -0.0458308  1.09313    0.461579   -0.224674   0.849769  
H  6.31441  -1.49296    0.866163  -0.129583    0.362037  -0.503995  
H  7.69828  -1.0735    -0.248713  -0.691852   -0.171291   0.125586  
H  4.3337    2.21497    0.127293   0.236572    0.375845   0.0857681 
H  1.99152   1.95199    0.586429  -0.0572361  -0.0782941  0.00855871
H  0.278172 -1.41635    0.170923  -0.375857   -0.632009  -0.212502  
H -0.208878  1.57546    0.243311  -0.128591    0.135573   0.0908039 
H -2.23092   0.155338  -1.87281    0.0898764  -0.0178715 -0.304964  
H -4.68545  -0.306209  -1.58399   -0.331223    0.0190974 -0.975626  
H -4.27442  -0.0824117  2.61108    0.0357622   0.0228435 -0.384014  
H -1.79438   0.312928   2.34149   -0.64883    -0.405892  -0.413649  
H  2.27611  -2.20874   -0.276184  -0.224841   -0.470715  -0.197397  
H  4.58247  -1.92895   -0.935811   0.0928499   0.301657   0.588309  
36
Energy=-229.142617359 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88686   -0.960392  -0.76469    0.750626   0.434291   -0.938465 
N  5.78446   -0.621661  -1.5959     0.694204  -0.908381   -1.87695  
C  5.98274    0.271966  -2.71935   -0.167874   1.21054     0.768059 
C  4.5262    -0.738408  -1.13348   -2.83414   -0.586073    1.28617  
C  3.90781   -2.01731   -0.989653   1.01173    1.37951    -0.559183 
C  2.59614   -2.14291   -0.684349  -2.26345   -0.498337    1.18042  
C  1.79624   -1.03333   -0.390213  -0.487915   4.97556     1.16115  
C  0.509345  -0.266864   0.260603  -2.78208   -5.07739    -0.230423 
C -0.217592   0.794568   0.682999   2.39783    0.00645138 -1.27024  
C -1.63363    0.978203   0.978142  -0.122235  -1.90773    -0.0827697
C -2.00732    1.38921    2.24419   -0.141033   0.449338    0.293008 
C -3.32204    1.34336    2.63939   -0.413183  -0.125724   -0.913267 
C -4.29831    0.841678   1.77145    1.02377    0.224252    0.428981 
N -5.62309    0.73989    2.29271   -1.53691    0.85992    -1.2164   
O -6.43388    1.60443    1.94334    1.00504   -0.926075    0.552509 
O -5.88005   -0.223609   2.96477   -0.0882663 -0.183594    0.461527 
C -3.93324    0.37521    0.530485  -0.0036352  0.0901099  -1.16773  
C -2.60922    0.494503   0.107377   0.0768511 -0.760643   -0.103581 
C  2.36984    0.219402  -0.472062   4.11563    0.568583   -1.18468  
C  3.72171    0.358377  -0.772656   0.530639   0.577551   -0.189888 
H  7.07276   -0.147076  -0.0695166  0.417364   0.191151    0.383461 
H  7.78115   -1.16223   -1.37713   -0.186353   0.283864    0.151225 
H  6.67831   -1.85499   -0.243811  -0.335295  -0.891285    0.758603 
H  6.26423    1.18876   -2.21692    0.580586   1.05595    -0.468866 
H  6.78649   -0.0275351 -3.39692   -0.270558  -0.268054    0.1806   
H  5.05492    0.538899  -3.27509    0.562108  -0.820796    0.40748  
H  4.49954   -2.88733   -1.17373    0.157339  -0.34468    -0.163059 
H  2.18053   -3.13974   -0.604319  -0.107742  -0.0717231   0.0670529
H  0.0399704 -1.22161    0.236552  -2.67769   -0.554917    0.816349 
H  0.257349   1.76265    0.726715   0.505122   0.435927    0.14009  
H -1.2522     1.7421     2.91823    0.160028   0.0867337   0.259319 
H -3.68044    1.6892     3.56788    0.0926869  0.306373    1.00985  
H -4.6778    -0.0466441 -0.148276   0.227435   0.131488    0.272095 
H -2.25231    0.0631961 -0.844333  -0.521862   0.385689    0.533668 
H  1.79446    1.08645   -0.247866   0.60717    0.608517   -0.19481  
H  4.1662     1.34901   -0.620105   0.0240728 -0.336392   -0.551303 
36
Energy=-229.681105407 Properties=species:S:1:pos:R:3:forces:R:3
C  4.08938   -5.0789   -0.544006   0.853323  -0.0261486 -0.729484 
N  3.19691   -4.26956  -1.29868    0.539629  -0.161831  -1.33322  
C  3.37781   -4.12713  -2.73154    0.561586  -1.30592   -0.301638 
C  2.54908   -3.24846  -0.708467  -1.50279    2.2037     1.82315  
C  1.45474   -3.48202   0.178414   1.33752   -0.175339  -1.27178  
C  0.691835  -2.46911   0.649008  -1.20492    1.82975    1.39305  
C  0.993071  -1.12979   0.378815   2.08469    3.57591   -2.82325  
C  0.818132   0.468581  0.509993  -4.4481    -1.59184    2.95867  
C  0.844981   1.72415   0.003712   0.222391  -3.42828   -0.615969 
C  0.0234552  2.80722   0.50227    0.950477   0.88726    0.829552 
C -1.29752    3.06085   0.18269   -0.298739  -0.326956  -0.128231 
C -1.93116    4.18606   0.65083    0.812356   0.114676   0.515335 
C -1.23021    5.11256   1.43082   -0.512276  -0.59415   -0.556857 
N -1.93714    6.28975   1.82149    1.65597    0.942512   0.833979 
O -1.36879    7.01803   2.64213   -0.776057  -0.634958  -0.637308 
O -2.97579    6.54139   1.27023   -0.602944   0.148841   0.0188405
C  0.100134   4.90282   1.7084     1.18579   -0.227483   0.713429 
C  0.716651   3.722     1.29387    0.282933   0.85444   -0.213382 
C  2.07304   -0.860036 -0.437246   2.54746   -3.109     -1.45896  
C  2.87185   -1.89451  -0.915772   0.685106  -0.0302323 -0.230475 
H  4.68671   -4.44407   0.103663   0.415602  -0.0926842  0.284496 
H  4.73468   -5.66318  -1.2206    -0.0929173  0.355252   0.243622 
H  3.54441   -5.78265   0.0242254 -0.619177  -0.806576   0.921247 
H  2.62769   -4.81738  -3.09634   -0.423945  -0.0778169 -0.915962 
H  3.20987   -3.14447  -3.17984    0.181765  -0.161144   0.491346 
H  4.34323   -4.5715   -3.06538   -0.332639   0.675731   0.232495 
H  1.21842   -4.49213   0.432953  -0.161653  -0.354421   0.0563585
H -0.134367  -2.71076   1.30612   -0.110492   0.0599402  0.0409341
H  0.243674   0.291479  1.3881    -1.20896    1.79084    1.47901  
H  1.43972    1.91466  -0.876431  -0.0399708  0.300054  -0.321123 
H -1.82198    2.36561  -0.442345  -0.202453  -0.199062  -0.150362 
H -2.94747    4.41193   0.48883   -0.922873  -0.062845  -0.436497 
H  0.669991   5.6301    2.29097   -0.284487  -0.155122  -0.213505 
H  1.79891    3.5445    1.42183   -0.794823   0.272621   0.270638 
H  2.33731    0.147051 -0.658694   0.67051   -0.117871  -0.485346 
H  3.82484   -1.61369  -1.37961   -0.446903  -0.371853  -0.282824 
36
Energy=-230.475725653 Properties=species:S:1:pos:R:3:forces:R:3
C -0.513956   2.18854  -5.2297    -1.25282    0.0463283 -0.383709 
N -1.05329    1.62532  -4.04108   -1.54877   -1.03601   -0.525518 
C -2.36936    2.02695  -3.58548    0.482996   1.27264    0.487865 
C -0.239764   1.08985  -3.11256    2.21467   -1.43788    1.91894  
C  0.382491  -0.178584 -3.31883   -0.977978   1.54661   -0.148131 
C  1.06763   -0.803334 -2.33407    1.64887   -1.03806    1.56613  
C  1.29442   -0.198479 -1.09301   -1.91333    1.96855    3.47362  
C  1.81762   -0.237719  0.391378   1.72391   -4.62165   -1.22501  
C  1.47912   -0.296243  1.70114   -1.62367    0.129094  -1.54211  
C  2.08289   -0.951085  2.85603    1.5966     0.308968  -1.20786  
C  2.41422   -0.193834  3.96429   -0.0679705  0.157991   0.764195 
C  3.1987    -0.715441  4.96394   -0.33645   -0.732267  -0.382253 
C  3.70488   -2.01522   4.85235   -0.266901   0.821308   0.194557 
N  4.56666   -2.46436   5.89819    0.670607  -1.55969   -1.15674  
O  4.99953   -3.61622   5.78547   -0.415702   0.968646   0.412285 
O  4.88469   -1.68254   6.75472    0.0930007  0.170311   0.642266 
C  3.43173   -2.75965   3.72893   -0.68798   -0.972771  -0.835994 
C  2.57323   -2.25224   2.75333    0.655828  -0.236812  -0.535701 
C  0.748728   1.04966  -0.870688  -1.51506    1.79415   -2.6548   
C  0.0532969  1.70621  -1.8819    -0.066082   0.708926  -0.167334 
H -0.397161   3.26     -5.09686    0.104304   0.484446  -0.290384 
H -1.16822    1.97112  -6.09007   -0.0142158  0.285301   0.173862 
H  0.415851   1.73656  -5.44487    1.08888   -0.370805  -0.0743913
H -2.25556    3.10285  -3.54468   -0.883388   0.922346   0.0428851
H -3.18268    1.77767  -4.2719     0.288377  -0.248949   0.0584866
H -2.61307    1.73819  -2.53754    0.374826  -0.365339  -0.956826 
H  0.257868  -0.653293 -4.26756   -0.0824564 -0.226871  -0.320617 
H  1.50411   -1.77143  -2.5464     0.0005023 -0.106844   0.108524 
H  2.76863   -0.615495  0.0993004  1.72286   -0.525016   1.07848  
H  0.523503   0.101163  2.00696   -0.562561   0.226915  -0.201237 
H  2.05198    0.812845  4.031     -0.0399719  0.307768   0.0773427
H  3.44413   -0.212194  5.85649    0.149027   0.7942     0.635922 
H  3.84273   -3.76488   3.61211   -0.068435   0.377124   0.115278 
H  2.38806   -2.77635   1.7993     0.121581   0.10039    0.815031 
H  0.906651   1.54429   0.0585613 -0.155506   0.581717   0.16155  
H -0.174194   2.76679  -1.72187   -0.457592  -0.494763  -0.118601 
36
Energy=-232.721796688 Properties=species:S:1:pos:R:3:forces:R:3
C -3.07116   -3.2273     1.41414   0.838078   0.378812 -1.55899  
N -1.97544   -2.89279    2.29215  -0.953602  -0.916098  1.48362  
C -2.5104    -2.69234    3.65922   1.95361   -0.753441 -0.421893 
C -0.882045  -2.21466    1.82428   0.66914    0.242251 -1.09761  
C -0.759586  -0.821774   1.93594   0.924408  -0.043999  0.749168 
C  0.175024  -0.130051   1.19844   0.708777  -0.661832  0.243344 
C  1.07235   -0.786542   0.304212 -0.452245   0.682404  1.15313  
C  2.08668   -0.0624062 -0.433219  0.205567  -1.65177   0.186163 
C  2.00517    1.22586   -0.759283  0.282707   0.379606 -0.764762 
C  3.05027    1.97075   -1.43893  -0.274705   0.75437   0.164921 
C  4.3397     1.47987   -1.77     -1.46697    0.187116  0.137746 
C  5.27147    2.24707   -2.4074   -0.429433   0.610115  0.0140338
C  4.99049    3.59583   -2.64291  -0.825527  -0.553806  0.213336 
N  5.88143    4.4517    -3.3022    1.45318   -0.417289 -0.211838 
O  6.87583    3.91092   -3.80771  -0.822724   0.85018   0.250815 
O  5.65538    5.64837   -3.28899   0.207731  -0.185047 -0.28351  
C  3.73864    4.09034   -2.28342   0.366364   0.817355 -0.187686 
C  2.76951    3.33584   -1.72478  -0.554968  -1.34687   0.618339 
C  1.05264   -2.16918    0.376585  0.604319  -1.15136  -1.5625   
C  0.11194   -2.88908    1.07712  -1.63982   -0.234875 -0.299269 
H -2.83045   -2.79264    0.407637 -0.275312  -0.74916   0.500999 
H -3.81909   -2.60521    1.83474  -1.68475    0.110996 -0.257903 
H -3.4001    -4.29213    1.31702   0.594942   0.765947  0.322862 
H -3.5213    -2.34444    3.78822  -0.177045   0.523615 -0.371412 
H -2.46107   -3.69696    4.05626  -0.281016  -0.406833  0.590377 
H -1.77663   -2.11885    4.21373  -0.165661   0.328807  0.199439 
H -1.22949   -0.35617    2.79288  -0.428679   0.319304 -0.455535 
H  0.377753   0.876843   1.48658  -0.186874   0.639175 -0.33076  
H  2.94423   -0.706843  -0.721569 -0.501545   0.672895  0.230309 
H  1.04792    1.72216   -0.606659  0.417813   0.152726  0.138496 
H  4.51405    0.449306  -1.58962   0.33371   -0.581781  0.152052 
H  6.18868    1.82723   -2.71885   0.795658  -0.218005 -0.198714 
H  3.5267     5.12236   -2.42689   0.0795211  0.698108 -0.331995 
H  1.78904    3.77164   -1.49151   0.54994   -0.327976 -0.0834997
H  1.7343    -2.7239    -0.316366 -0.433367   0.397168  0.817761 
H -0.0666135 -3.96778    0.915957  0.568775   0.689189  0.250963 
36
Energy=-231.309983319 Properties=species:S:1:pos:R:3:forces:R:3
C  1.11027    5.50353   1.20746   0.842496   0.75739    -0.0161007 
N  1.88183    4.50108   1.90916  -0.621016  -0.32935     1.94348   
C  3.11911    5.03663   2.54086  -0.425133   0.0224026  -2.76877   
C  1.77313    3.20663   1.47689  -0.514504  -1.53819    -0.632258  
C  2.6678     2.64741   0.552539  0.401941  -0.749371    1.03559   
C  2.37131    1.47196  -0.100365 -0.442344  -0.607559    0.951815  
C  1.15999    0.756721  0.13831   1.17439    1.82223    -1.19118   
C  0.747854  -0.330948 -0.793587  0.0859607 -0.423804    0.703079  
C  1.14174   -1.51945  -0.340901 -1.26136   -0.372977    0.964395  
C  0.662647  -2.85855  -0.736981  1.09711   -0.610798   -1.65074   
C -0.414211  -3.70073  -0.357134  1.16459    1.95633    -0.214487  
C -0.669889  -4.88626  -0.983415  0.765082  -0.154185   -0.61187   
C  0.222995  -5.34321  -1.95683   0.120987   1.2037      0.349674  
N  0.0328172 -6.53994  -2.6587   -1.11315   -1.24012     0.294483  
O -1.07972   -7.07096  -2.52794   1.21417    0.292865   -0.438379  
O  0.966717  -6.99799  -3.29218  -0.476314   0.0127452   0.00240305
C  1.30351   -4.53542  -2.30448   0.276625  -1.00237    -0.532744  
C  1.53629   -3.32344  -1.75905  -0.411794   0.732275    0.957031  
C  0.405684   1.23365   1.19702  -1.98062   -0.844874   -0.456822  
C  0.656796   2.42048   1.84686   0.228703   1.65836    -0.381816  
H  1.82803    6.11141   0.594908 -0.670625  -0.35787    -0.219041  
H  0.891158   6.08184   2.06819  -1.25723    1.53951     0.291451  
H  0.196775   5.25197   0.612698  1.14746   -0.384035    0.754276  
H  3.60691    4.58827   3.38974  -0.862127  -0.410681    0.33977   
H  3.76277    4.8914    1.68415   1.50817    0.391987   -0.0194177 
H  2.98326    6.10822   2.6304    0.0149608  0.00120425  0.538947  
H  3.68429    3.01948   0.568425 -0.121405   0.226852   -0.645261  
H  3.16965    0.980217 -0.609089  0.100323  -0.0731931  -0.855394  
H  0.173731  -0.201808 -1.73568   0.257278   0.150646    1.14041   
H  1.86102   -1.53141   0.476672 -0.315953  -0.0743171   0.152411  
H -1.07914   -3.31712   0.374783 -0.464349   0.112111    0.569888  
H -1.52947   -5.44756  -0.73725  -0.603673  -0.541362    0.209231  
H  2.00748   -4.8882   -3.019     0.239799  -0.445221   -0.628268  
H  2.38649   -2.71527  -2.09511  -0.531701  -0.311544    0.260321  
H -0.558404   0.707299  1.41163   0.890684   0.36047    -0.0238547 
H -0.085418   2.92512   2.49177   0.542558  -0.769261   -0.17225   
36
Energy=-231.433975873 Properties=species:S:1:pos:R:3:forces:R:3
C  4.63297  -4.24565  -1.28819   -1.21001    1.05817   -1.12954   
N  4.83028  -3.15948  -0.357728   2.81165    0.124885   1.07916   
C  5.63438  -3.60943   0.805619   0.03751   -0.34174   -1.78518   
C  3.90221  -2.16502  -0.202792  -1.17212    0.842961  -0.934851  
C  2.91576  -2.20891   0.793495   0.657476   0.940043   0.549921  
C  1.81826  -1.37897   0.7427     0.548788   1.18647   -0.294802  
C  1.63541  -0.426871 -0.304147   0.0998785 -1.94389    0.529441  
C  0.365667  0.298976 -0.511079  -0.0616078  0.459641   0.111617  
C  0.102146  1.20057   0.432471   1.16663    1.51533    0.151433  
C -0.795181  2.38156   0.414232  -2.072     -1.0696     0.0140359 
C -0.6645    3.78879   0.28852    0.788551  -2.43322   -0.128507  
C -1.74515   4.62165   0.248214  -1.01548   -0.673216   0.211819  
C -3.02004   4.08555   0.450295   1.67855   -0.724722  -0.361834  
N -4.16203   4.89588   0.408673  -1.91621    0.632086   1.08631   
O -4.66418   5.17177   1.50802    0.515277  -0.124957  -1.49063   
O -4.6244    5.19656  -0.677183   0.310294   0.0804776  0.602557  
C -3.14758   2.70779   0.612815  -1.35636    0.764367   0.27539   
C -2.10535   1.8516    0.577349   1.32056    0.125483  -0.124321  
C  2.72341  -0.278635 -1.14771   -0.767396   0.766978  -1.82356   
C  3.81863  -1.11194  -1.14362    0.314868  -1.64831   -0.1722    
H  3.99658  -3.82906  -2.11364    0.705882  -0.474533   0.330898  
H  3.99887  -4.86744  -0.709738  -0.677008  -1.77841   -0.0430927 
H  5.51269  -4.79612  -1.70601   -0.521348   0.911896   0.566093  
H  5.13623  -3.89984   1.71506   -0.4305     0.300618   0.284014  
H  6.05771  -4.50364   0.369131   0.543115  -0.468232   0.512974  
H  6.46709  -2.93304   0.960131  -0.162234   0.366426   0.37602   
H  3.17329  -2.71453   1.71543   -0.508945  -0.450164  -0.183929  
H  1.22848  -1.29328   1.62745   -0.789426  -0.325298   0.125561  
H -0.280787  0.147971 -1.40165    0.936126   0.326887   0.502355  
H  0.675873  1.14201   1.35624    0.350933   0.199502  -0.207713  
H  0.315349  4.15987   0.123628   0.641638   0.389389  -0.0145585 
H -1.61935   5.65378   0.0654445  0.0929046  0.821588  -0.0529081 
H -4.10853   2.2934    0.801046  -0.810357  -0.0546605 -0.00226632
H -2.2687    0.770577  0.67909    0.142445   0.672123  -0.0543518 
H  2.6177    0.451113 -1.98965    0.222356  -0.488806   0.816832  
H  4.54259  -1.16251  -1.97714   -0.414436   0.514454   0.677811  
36
Energy=-231.243950692 Properties=species:S:1:pos:R:3:forces:R:3
C  5.49988  -3.3297     0.746982  1.10494     0.157999  -0.0601435
N  5.30813  -2.08571    1.4638    1.24036    -0.481419   2.34806  
C  5.88419  -2.14348    2.83028   0.306547   -0.433207  -1.38628  
C  4.16096  -1.37415    1.23589  -1.54277     0.633806  -1.09095  
C  2.99927  -1.56014    1.99975   0.199093    1.17538    0.523331 
C  1.7829   -1.07835    1.57057   0.707732    0.871716  -0.218863 
C  1.64204  -0.355738   0.348359 -0.966587   -2.29365    1.74214  
C  0.216729 -0.189818  -0.10832   0.938983    0.978016  -0.053032 
C  0.02058   1.08253   -0.44781   0.562968    3.22662   -1.59168  
C -1.05304   1.86691   -1.13739  -1.52783    -2.31499    1.47296  
C -1.21993   3.09807   -1.82264   1.29662    -1.75214    0.797796 
C -2.44003   3.53647   -2.24951  -0.499619   -0.796203   0.319983 
C -3.5802    2.80586   -1.90338   1.29294     0.032027  -0.0565713
N -4.85622   3.21972   -2.30797  -1.46579    -0.734732   0.412314 
O -5.78433   2.81784   -1.59109   0.561803    0.714904  -0.909248 
O -4.98163   3.84839   -3.3435    0.00364824  0.032641   0.483961 
C -3.42224   1.61577   -1.19653  -1.30389     0.0924456  0.0492898
C -2.22283   1.11748   -0.83087   0.54801     0.436536  -0.375993 
C  2.83658  -0.0227839 -0.267686 -0.767381    0.56101   -2.12632  
C  4.06313  -0.514399   0.116798  0.687876   -1.52148    0.29426  
H  6.48275  -3.72223    1.12087  -0.989845   -0.173489  -0.609114 
H  5.69666  -2.88627   -0.195334  0.0214446  -0.675784  -1.75588  
H  4.7425   -4.15089    0.687626  0.22455     0.88825    0.468088 
H  5.26043  -2.43643    3.65774  -0.500785    0.206786   0.212199 
H  6.59901  -2.93827    2.66701   0.487036   -0.111638   0.833291 
H  6.47111  -1.25212    3.01942  -0.373152    0.377486   0.202539 
H  3.13457  -1.85281    3.03319  -0.2923     -0.603714  -0.192786 
H  0.990402 -1.04588    2.28391  -0.671992   -0.493758   0.0137051
H -0.595922 -0.947043  -0.102316  1.37239     0.282425  -0.0629817
H  0.823102  1.78751   -0.235927  0.508719   -0.306492  -0.116901 
H -0.333152  3.61968   -2.08062   0.552179    0.544749  -0.126805 
H -2.52021   4.41244   -2.83327  -0.133355    0.735465  -0.375641 
H -4.28465   1.06977   -0.898688 -0.801869   -0.204945  -0.0398894
H -2.15609   0.157209  -0.302599 -0.196976    0.784786  -0.371994 
H  2.77072   0.53549   -1.23545   0.123799   -0.321713   0.887067 
H  4.96067  -0.469868  -0.52654  -0.707493    0.486309   0.460107 
36
Energy=-232.251482401 Properties=species:S:1:pos:R:3:forces:R:3
C -3.34783   -1.96831     2.70751   0.909076  -0.532988    -1.42561  
N -2.08516   -1.55558     3.27256   0.923314  -0.779273     2.58375  
C -2.2597    -0.923798    4.60683  -1.5382    -0.559075    -1.4582   
C -1.02605   -1.20252     2.48016   0.650819  -0.531583    -1.4049   
C -0.760197   0.130661    2.13443   1.0588    -0.000583873  0.670283 
C  0.0999509  0.438791    1.10434   0.956486  -0.741615     0.347571 
C  0.7746    -0.569019    0.352683 -0.878158   0.540273     0.532327 
C  1.61748   -0.316515   -0.80953  -0.202913  -0.787433     0.414843 
C  2.237      0.856128   -0.926589  0.799596  -0.273886    -0.307586 
C  3.32807    1.12468    -1.85616  -0.325723   1.20613     -0.663589 
C  4.42612    0.302792   -2.21942  -1.77184    0.385672     0.47653  
C  5.32373    0.66672    -3.18116  -0.31391    0.785762    -0.074392 
C  5.22644    1.93971    -3.75004  -0.462759  -0.814195     0.730786 
N  6.13156    2.36984    -4.72932  -0.281671   1.3068      -0.847226 
O  6.04212    3.57134    -5.02124   0.668523  -1.08788     -0.0583258
O  6.86131    1.56071    -5.27344  -0.0228273  0.339934     0.259212 
C  4.17099    2.76421    -3.36649   0.598649   0.729944    -0.559858 
C  3.22355    2.40027    -2.47739  -0.342539  -0.906512     1.06885  
C  0.6408    -1.8523      0.855257  0.0692494 -1.5789      -1.38446  
C -0.233968  -2.19716     1.86014  -1.59399    0.0101403    0.108606 
H -3.12895   -2.28762     1.65392  -0.331734  -0.109414     0.88985  
H -3.82914   -1.02658     2.63814  -1.72855    0.680024    -0.354956 
H -3.97225   -2.73439     3.23164   0.9485     0.611762    -0.156198 
H -1.70371   -0.0441395   4.88369   0.65589   -0.191715    -0.276498 
H -3.29025   -0.625566    4.47134  -0.636964   0.728349     0.976837 
H -2.27219   -1.69173     5.37163   0.472459  -0.0524338    0.206953 
H -1.03858    0.88831     2.85583  -0.47518    0.225861    -0.500103 
H  0.43834    1.44807     1.03502  -0.336442   0.556039    -0.475566 
H  1.75673   -1.14952    -1.53101   0.175778   0.595446     0.771371 
H  1.89182    1.67117    -0.292163  0.470473  -0.107902    -0.212153 
H  4.46158   -0.661165   -1.77837   0.181156  -0.633101     0.339152 
H  6.07793   -0.00382604 -3.49112   0.698956  -0.432069    -0.223775 
H  4.10689    3.7469     -3.76746   0.118198   0.546711    -0.540258 
H  2.39516    3.07957    -2.23662   0.470072  -0.458826    -0.0911979
H  1.14595   -2.67489     0.28891  -0.268582   0.684388     0.676936 
H -0.534335  -3.24018     2.06831   0.68599    0.646145    -0.0390063
36
Energy=-232.269737446 Properties=species:S:1:pos:R:3:forces:R:3
C  4.80157  -0.330124   4.2041      -0.0593726   0.507582    0.946635 
N  4.82532   0.737227   3.22789     -0.025843    1.08092    -0.117879 
C  5.12406   2.05271    3.84194      0.714562   -1.4488     -0.911076 
C  3.97306   0.633417   2.16151     -1.15655    -0.7408     -1.20933  
C  2.69987   1.22212    2.15941      0.260075    0.705939   -0.949643 
C  1.7499    0.85548    1.23259      0.666147    0.0831051  -0.952075 
C  2.0114   -0.118791   0.223508     0.044004    1.01878     0.650943 
C  1.03754  -0.557449  -0.758835     0.631186   -0.545598   -0.158033 
C -0.179858 -0.0240547 -0.836472    -1.06811    -0.736487    0.723355 
C -1.24848  -0.34011   -1.7793       0.0957199   0.359039   -1.20781  
C -1.51686  -1.62336   -2.32191      0.487063    1.43594     1.13164  
C -2.43818  -1.82028   -3.30957     -0.430526    0.951685   -0.319042 
C -3.05891  -0.708895  -3.88673      0.990929   -0.247007    1.53605  
N -4.02137  -0.855473  -4.89395     -0.538139    0.438638   -2.19692  
O -3.59819  -0.792144  -6.05744     -0.747476   -0.275615    1.38053  
O -5.19157  -0.94842   -4.56949      0.601473   -0.130857   -0.258953 
C -2.76793   0.556419  -3.38155     -0.873477   -0.00281202 -1.0333   
C -1.92195   0.773947  -2.35316      1.17885    -0.65397     1.45951  
C  3.33326  -0.522021   0.137531     0.405014   -1.83997    -0.711385 
C  4.29721  -0.200116   1.06549      0.249739   -0.354251    1.67849  
H  4.32798   0.0790503  5.13587     -0.0944256  -0.673468   -0.47706  
H  5.84709  -0.329499   4.37787      1.21669    -1.22364     1.02094  
H  4.40332  -1.34958    3.97256      0.233065    1.32132    -0.324389 
H  4.50372   2.40651    4.64791     -0.677277    0.0229931   0.0840838
H  6.10541   1.85634    4.2515       0.501685    0.319886    0.453419 
H  5.27315   2.78083    3.05302     -0.394595    0.106248   -0.0408701
H  2.58281   2.13738    2.72558     -0.399929   -0.36539     0.429081 
H  0.895302  1.48603    1.13246     -0.66237    -0.085555    0.293194 
H  1.40024  -1.34238   -1.45609     -0.341725    0.783077    0.305041 
H -0.513596  0.587717   0.000362165  0.147447    0.353697   -0.46166  
H -1.03878  -2.44509   -1.8516       0.360114   -0.599142    0.148071 
H -2.67887  -2.79679   -3.63053     -0.16219    -0.760376   -0.347442 
H -3.20838   1.41117   -3.83539     -0.506909    0.435577   -0.393347 
H -1.75489   1.79109   -1.97478      0.00283768 -0.626417   -0.198574 
H  3.57971  -1.29391   -0.634495    -0.0718982   0.849355    0.526674 
H  5.26168  -0.733894   1.14497     -0.575792    0.536367   -0.498877 
36
Energy=-230.902894546 Properties=species:S:1:pos:R:3:forces:R:3
C  5.59327   1.43939   3.14247    -0.324659  -1.14872    -1.6057   
N  4.4708    2.29343   2.83508     2.24932    2.9891     -0.226968 
C  4.37707   3.36288   3.8662     -1.46125   -2.28591     0.221421 
C  3.4042    1.83878   2.10712    -0.380399  -0.716635   -1.02455  
C  2.24163   1.33945   2.71265    -0.628818   1.09741    -0.352653 
C  1.32351   0.609118  1.99185     0.35535    0.963166   -0.630626 
C  1.49311   0.338912  0.601154   -0.974337  -1.11336     2.88331  
C  0.539838 -0.715498  0.0968361   0.473087   1.33196    -0.76324  
C  0.169609 -0.403176 -1.14332     0.188899   0.983464   -3.56031  
C -0.603609 -1.05932  -2.24614    -1.23245   -1.21987     2.60001  
C -0.804818 -0.934868 -3.64515     1.27861    0.38158     2.11531  
C -1.71764  -1.69134  -4.32159    -0.651536  -0.532729    0.836657 
C -2.56313  -2.53768  -3.59878     1.45631    0.767495    0.375316 
N -3.50599  -3.3515   -4.2396     -2.06704   -0.144886   -0.569464 
O -4.51157  -2.77539  -4.67976     1.24788   -0.868478    0.221079 
O -3.31655  -4.55452  -4.25088    -0.153537   0.542258   -0.106399 
C -2.39338  -2.63275  -2.21927    -1.0223    -0.908268   -0.310265 
C -1.44701  -1.95732  -1.53462     0.52954    0.435704   -0.553116 
C  2.54285   1.01635   0.00412836  0.275011  -1.25806    -1.97505  
C  3.4948    1.72598   0.699929    1.01898   -0.39058     1.16063  
H  5.53189   0.571478  2.43333     0.450163   0.670989    0.433308 
H  5.28393   1.07271   4.08755     0.709304  -0.949767    1.40656  
H  6.62876   1.86234   3.16169    -1.08511    0.0150136  -0.220849 
H  4.35215   4.41814   3.65313     0.466475   0.00692802 -0.831462 
H  3.40636   3.08874   4.25595    -0.619422   0.741284    0.933    
H  5.09197   3.08856   4.6333      0.213875   0.554736    0.0704746
H  1.96883   1.76197   3.6713      0.0759243 -0.649283    0.284337 
H  0.36569   0.453711  2.43501    -0.275975  -0.709894    0.312251 
H  0.098126 -1.56112   0.665733    1.09769    0.925      -0.166894 
H  0.510777  0.550514 -1.54334     0.496762   0.0631409   0.23462  
H -0.137383 -0.294104 -4.16375     0.337377   0.505822   -0.483399 
H -1.78213  -1.63882  -5.37402    -0.124456   0.0947104  -0.811758 
H -3.05296  -3.24738  -1.65558    -0.542541  -0.613793    0.136267 
H -1.33792  -2.09583  -0.450841   -0.258073   0.0699364  -0.875137 
H  2.71762   0.824405 -1.08453    -0.16264    0.344378    0.871241 
H  4.46308   2.0288    0.261555   -0.956023   0.0261644  -0.0279483
36
Energy=-231.650961471 Properties=species:S:1:pos:R:3:forces:R:3
C  6.35262  -0.844975 -1.07841   1.08394   -0.452597   -0.69156  
N  5.47292  -1.99441  -1.04724   0.255183  -1.78923     0.603152 
C  5.87017  -3.06481  -2.00278  -0.610144   2.4402     -0.91088  
C  4.16918  -1.77952  -0.688989 -1.49496    0.619671    0.732519 
C  3.16403  -1.52658  -1.63413  -0.36975   -0.979283    0.27199  
C  1.94533  -1.01108  -1.25347   0.111539  -0.820466    0.864876 
C  1.63485  -0.72644   0.10976   0.427275  -1.1339     -2.14033  
C  0.254941 -0.24899   0.276316  0.131749  -0.775583    1.41681  
C -0.0262    1.03338   0.497879 -0.319717  -0.35879     0.25872  
C -1.35302   1.53716   0.807223 -0.242591   1.07466    -0.0845417
C -2.5746    0.826546  0.680882  1.71974    0.416185    0.347666 
C -3.77759   1.37712   1.01668   0.173903   0.982991    0.0521176
C -3.82444   2.7229    1.39118   1.20063   -0.965334   -0.0388808
N -5.02449   3.33973   1.76686  -1.58778    0.966201   -0.787917 
O -5.88983   3.43173   0.883937  0.752739  -0.255745    1.26136  
O -5.10622   3.80282   2.89031  -0.092461  -0.177823   -0.470599 
C -2.62975   3.43421   1.47866  -0.946411   0.711598    0.373095 
C -1.4186    2.89399   1.22997   1.01414   -1.37373    -0.611065 
C  2.57318  -1.17697   1.02292  -0.619279   1.28856     1.82925  
C  3.81183  -1.66545   0.674977  1.45519    0.715856   -0.953653 
H  6.97975  -0.954612 -2.00285  -0.54089    0.705185    0.529607 
H  6.95822  -1.16465  -0.269477  1.54571    1.04364     1.05564  
H  5.99967   0.210235 -0.962415 -0.316305  -1.29883    -0.176785 
H  5.50771  -4.07767  -1.95477  -0.13612    0.0570359   0.969531 
H  5.43355  -2.60637  -2.87944   0.0512663 -0.656778   -1.50323  
H  6.94354  -2.99038  -2.13368   0.0898955 -0.520829    0.306517 
H  3.28028  -1.9863   -2.60731   0.0654703  0.650276   -0.257493 
H  1.15227  -1.05365  -1.96566  -0.349878   0.603396   -0.403959 
H -0.490063 -1.06295   0.403845  0.397687   0.709358   -0.382982 
H  0.809678  1.73022   0.538665 -0.368287   0.00941865 -0.151247 
H -2.50098  -0.195597  0.407378 -0.145323  -0.619343   -0.279338 
H -4.65781   0.794629  0.995394 -0.749228  -0.388288   -0.0907843
H -2.65702   4.46712   1.7295   -0.270267   0.658935    0.327132 
H -0.506416  3.49402   1.34632  -0.50491   -0.403649   -0.138008 
H  2.37328  -0.964554  2.10342   0.083412  -0.447159   -0.867055 
H  4.64583  -1.76483   1.39332  -0.89517   -0.235812   -0.259686 
36
Energy=-231.632480814 Properties=species:S:1:pos:R:3:forces:R:3
C  4.98197  -2.04645    3.31175    -1.13238    1.52589   -0.131506 
N  4.01434  -2.90054    2.66522     0.529936  -2.27123    0.989527 
C  4.65758  -4.19661    2.34499    -1.45899    0.519193   1.03586  
C  3.0177   -2.38595    1.88026    -0.810585   1.34385   -0.206644 
C  3.1399   -2.28054    0.486867   -0.667947  -0.861773  -0.130008 
C  2.28087  -1.48999   -0.243181   -0.786466  -0.750519   0.827396 
C  1.21995  -0.757555   0.368225    1.47799   -1.62201   -1.41     
C  0.448354 -0.0209436 -0.65633    -1.61319    0.364886   0.634508 
C  0.328481  1.3021    -0.568076   -0.473502   1.75913    1.98794  
C -0.487061  2.37248   -1.20745    -0.448793  -1.92807   -2.21456  
C -1.52971   3.21095   -0.735172    2.02873   -1.14655    0.147453 
C -2.32428   3.93305   -1.57797     0.269542  -0.307797  -1.03245  
C -2.18302   3.75688   -2.95732     0.983592  -0.330953   1.14741  
N -2.95299   4.48328   -3.87448    -1.81206   -0.0659378 -0.88746  
O -4.17913   4.31044   -3.815       1.35789    0.58127   -0.0631032
O -2.37245   5.16369   -4.70109    -0.344872  -0.220213   0.313264 
C -1.18492   2.90394   -3.42335    -0.484565   0.675511  -1.06844  
C -0.333066  2.23895   -2.61544     0.261014  -0.131736   1.19834  
C  1.01264  -1.04792    1.70614    -1.28048    1.99769    0.53938  
C  1.87009  -1.8062     2.47016     1.76313    0.171077   0.449052 
H  4.55112  -1.01018    3.29109     0.415466  -0.722218   0.442176 
H  5.74962  -2.06316    2.58116     1.76164    0.476603  -0.128882 
H  5.35518  -2.29959    4.33553    -0.670385  -0.160832  -0.892863 
H  5.59817  -4.19925    1.82072     0.191826   0.379358  -0.570948 
H  4.84069  -4.57963    3.33953     0.375815  -0.526961   0.313904 
H  3.91205  -4.85125    1.90861     0.0930961 -0.0135641 -0.404226 
H  3.74582  -3.02793   -0.00933606  0.477095   0.496611  -0.129524 
H  2.27292  -1.62401   -1.30145     0.291332   0.479776  -0.552146 
H -0.180747 -0.642374  -1.32855     0.691474   0.566413   0.236883 
H  0.844491  1.79875    0.252294    0.445446  -0.408759   0.297355 
H -1.59979   3.33184    0.316243   -0.26502    0.0398276  0.71833  
H -3.03265   4.61483   -1.19339    -0.635973   0.472376   0.265434 
H -1.09087   2.73646   -4.46914    -0.0750478  0.159778  -0.786259 
H  0.456328  1.60445   -3.0396     -0.51766    0.316175   0.338718 
H  0.19625  -0.486976   2.22712     0.511009  -0.702568  -0.449544 
H  1.85198  -1.81       3.5752     -0.448119  -0.153726  -0.824365 
36
Energy=-231.521384692 Properties=species:S:1:pos:R:3:forces:R:3
C  4.38574   3.6699     2.64924    0.614699   -1.52332    1.38356  
N  4.85209   2.94244    1.48848    1.71652     3.03969   -0.383587 
C  5.63661   3.9101     0.686299   0.464092   -2.14398   -0.481533 
C  4.0898    1.95656    0.921713  -1.32892    -0.931272  -0.0639122
C  3.17356   2.21617   -0.10819    0.6554     -0.612052  -0.669797 
C  2.20691   1.29597   -0.446871   0.658564   -0.857411   0.102898 
C  2.09698   0.0347081  0.211121   0.688814    1.58001   -0.817687 
C  1.10173  -0.895861  -0.295964   0.0949706  -1.38411    0.286227 
C -0.214727 -0.70113   -0.255617  -0.29428     1.67855   -1.18467  
C -1.3221   -1.45329   -0.894932   0.190043   -1.84892    1.0761   
C -2.18648  -1.2924    -2.00855    2.05168     0.453792   1.45742  
C -3.09567  -2.24395   -2.37051   -0.105648   -0.949582   0.837092 
C -3.26201  -3.36582   -1.55362    1.13314     1.33171    0.457489 
N -4.17952  -4.3848    -1.83923   -0.785074   -1.50729   -1.54142  
O -3.79861  -5.20114   -2.69089   -0.681744    0.805392   1.11366  
O -5.27125  -4.3811    -1.29943    0.690565   -0.128457  -0.204626 
C -2.44065  -3.50733   -0.437271  -1.07541    -0.975574  -0.0266457
C -1.47947  -2.62253   -0.0998693  0.489428    1.19287   -0.468977 
C  3.13842  -0.259817   1.0748    -0.599527   -1.49631    1.26     
C  4.09932   0.647689   1.45825    0.0261162   1.63963    0.941004 
H  5.1276    3.39258    3.44464   -0.514574    0.820431  -0.0953822
H  3.51111   3.10584    2.84971   -1.37777     0.110702   1.0884   
H  4.19765   4.77268    2.65061    0.271025   -1.04179   -0.600905 
H  5.4987    4.96695    0.839996  -0.67115     0.0839926  0.0460328
H  6.64705   3.66885    0.986542   0.748941    0.306712  -0.0423787
H  5.55535   3.60488   -0.350535  -0.00524723  0.407192  -0.372768 
H  3.41388   3.02667   -0.784417  -0.578694    0.345781   0.272085 
H  1.69393   1.44295   -1.37056   -0.765459    0.197886  -0.119297 
H  1.56248  -1.85362   -0.618815  -0.606774    0.603335  -0.190786 
H -0.574323  0.190354   0.256129   0.128714    0.215341  -0.2097   
H -2.02385  -0.436611  -2.61367   -0.060947    0.594755  -0.448966 
H -3.66242  -2.13445   -3.25444   -0.523811    0.114401  -0.638013 
H -2.5816   -4.33936    0.209592  -0.218466   -0.734102   0.238684 
H -0.839185 -2.80172    0.773958  -0.383485    0.160538  -0.547663 
H  3.08562  -1.23575    1.62008    0.254895    0.736393  -0.621409 
H  4.75318   0.500448   2.33701   -0.300636   -0.284917  -0.830529 
36
Energy=-233.9758239 Properties=species:S:1:pos:R:3:forces:R:3
C  5.37351   3.96032  -0.269356   -0.295123   -0.0324815  -0.375578 
N  5.45249   2.52932  -0.278358    0.0867253  -0.277623    0.215794 
C  6.75173   1.90047  -0.233314   -0.0621749   0.181206    0.0287747
C  4.30791   1.78436  -0.149031   -0.391054   -0.384122    0.0269083
C  3.11251   2.11416  -0.814983   -0.0809168  -0.233357    0.0135112
C  1.97226   1.33941  -0.683518    0.475526    0.278823   -0.0271563
C  1.93503   0.200623  0.11896     0.537937    0.0565783   0.1555   
C  0.78975  -0.64045   0.289993   -0.729657    0.197363   -0.136642 
C -0.42753  -0.522141 -0.301083    0.348842   -0.0578263  -0.0370474
C -1.57251  -1.38446  -0.110944    0.195639    0.109987    0.204737 
C -1.63234  -2.36416   0.890303    0.119807   -0.346816    0.0351256
C -2.74112  -3.1574    1.0735     -0.0860486   0.664398   -0.429162 
C -3.86083  -2.92818   0.270139    0.060329   -0.160507    0.170445 
N -5.05472  -3.67131   0.495445   -0.188508   -0.12566    -0.197313 
O -5.04039  -4.55408   1.32908     0.1551     -0.111939    0.238002 
O -6.03651  -3.39464  -0.168602   -0.0430468   0.129552   -0.0962983
C -3.83359  -1.97071  -0.735833    0.310793    0.37119    -0.0951887
C -2.70128  -1.20814  -0.926721    0.113959   -0.00311006  0.162781 
C  3.12887  -0.109096  0.810732   -0.594231    0.00817412 -0.315181 
C  4.26569   0.634747  0.664385   -0.213871    0.283505    0.010047 
H  6.01497   4.38709   0.494733    0.382558    0.0358721  -0.0121956
H  4.36146   4.23376  -0.00842976 -0.336552    0.158962    0.0537366
H  5.58393   4.38972  -1.25382     0.267745    0.0787037   0.0536926
H  7.41049   2.31386   0.54794    -0.27151    -0.0274541  -0.171996 
H  6.61974   0.839823 -0.0693961   0.0837783  -0.159174    0.0898018
H  7.24422   2.00511  -1.20405     0.108519    0.204169   -0.0202935
H  3.0782    2.94516  -1.50237     0.0790531   0.133901    0.111747 
H  1.09416   1.63299  -1.21927    -0.250168    0.101297   -0.212276 
H  0.940373 -1.41849   1.01167     0.00443886 -0.370692    0.169924 
H -0.587269  0.262487 -1.03238     0.0776325  -0.0358586   0.0472686
H -0.787311 -2.54798   1.53154     0.130283    0.125759    0.0242149
H -2.76928  -3.888     1.84867    -0.0946138  -0.346454    0.259787 
H -4.7051   -1.81041  -1.33949    -0.228077   -0.0386512  -0.125111 
H -2.64259  -0.43702  -1.68366    -0.234565   -0.14217    -0.0415073
H  3.12042  -0.952893  1.47891     0.0935711  -0.132463    0.100113 
H  5.09889   0.387067  1.2833      0.46788    -0.133082    0.121035 
36
Energy=-233.523873403 Properties=species:S:1:pos:R:3:forces:R:3
C  3.32451   5.27909  -0.894728  -0.356148    0.655075  -0.560216 
N  2.90842   4.2799   -1.83537   -0.597861   -0.828777   0.223726 
C  3.083     4.46599  -3.25727    0.700504   -0.0609977  0.261075 
C  2.50799   3.06076  -1.35049   -0.209698   -0.735451   0.158518 
C  1.66991   2.93279  -0.226887  -0.0240204  -0.267687  -0.102803 
C  1.26408   1.69269   0.236956   0.0991196   0.366175  -0.2564   
C  1.66648   0.503746 -0.368584   0.0648604   0.461845  -0.745448 
C  1.24008  -0.80716   0.0201785 -0.515942   -0.789329   1.29073  
C  0.194773 -1.1452    0.819048  -0.646236    0.854526   0.695286 
C -0.244311 -2.39063   1.45364    1.08705    -0.644313  -1.47083  
C -1.57772  -2.80691   1.57459   -0.0337807   0.520819   0.259437 
C -1.91426  -4.08569   1.95357    0.835366   -0.0271125 -0.198548 
C -0.885973 -5.00814   2.16188   -0.199536    0.131236  -0.0127429
N -1.20186  -6.36317   2.46604   -0.0220355  -0.381597   0.294535 
O -2.24118  -6.82508   2.04074   -0.226782    0.175883  -0.123982 
O -0.420082 -6.9958    3.15163    0.21219     0.120204  -0.0758257
C  0.44595  -4.62792   2.05758    0.16088     0.310053   0.0939159
C  0.764473 -3.33273   1.70958   -0.167773   -0.126755   0.0288376
C  2.53365   0.63597  -1.47776   -0.413346   -0.236833   0.572652 
C  2.91602   1.85676  -1.95789    0.046055    0.198384   0.294971 
H  3.11258   5.00173   0.132689   0.251927   -0.288821  -0.111793 
H  2.72743   6.15433  -1.10585   -0.14997     0.783176   0.0840623
H  4.37402   5.5611   -1.02452    0.0776882  -0.224265   0.0975989
H  2.32991   3.96255  -3.88546    0.177636    0.118324   0.614149 
H  3.07403   5.52724  -3.46448   -0.186286    0.296903  -0.081983 
H  4.07648   4.10413  -3.53632    0.121194   -0.0914736 -0.36588  
H  1.26616   3.80729   0.25939    0.139678    0.0805175  0.0383251
H  0.620293  1.65541   1.09045   -0.24616    -0.0157711  0.278933 
H  1.90458  -1.57834  -0.315359   0.0884317  -0.483917  -0.247502 
H -0.48186  -0.370376  1.16223    0.021281    0.504603  -0.37051  
H -2.387    -2.11774   1.40381    0.00787072  0.249046  -0.146102 
H -2.93457  -4.38389   2.02764   -0.386163   -0.18704    0.0748699
H  1.21898  -5.35293   2.22011    0.136031   -0.235032   0.0849553
H  1.78722  -2.99786   1.59607   -0.0459308  -0.260505   0.0773169
H  2.90462  -0.263422 -1.93819    0.0614843  -0.102486  -0.158388 
H  3.63744   1.87241  -2.74398    0.138418    0.161393  -0.494942 
36
Energy=-233.149067522 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75188    1.17165   -0.50214    0.674214   0.253192    0.601669  
N  5.88702    1.49193    0.596099  -0.526429  -0.692231    0.377981  
C  6.27627    2.42876    1.62456   -0.106311   0.429085   -0.644185  
C  4.59977    1.01959    0.555664  -0.927378  -0.323068    0.00918979
C  4.28842   -0.291226   0.14817   -0.168502   0.199327    0.387217  
C  2.98322   -0.753661   0.129905  -0.152683   0.306035   -0.0809081 
C  1.9048     0.0476528  0.500162   0.944178   1.31816    -0.977435  
C  0.487108  -0.214323   0.359546  -1.70619   -1.23858    -0.590375  
C -0.293451  -0.527763  -0.707047   1.40195    0.228118   -0.587411  
C -1.70691   -0.863985  -0.882679  -0.334163  -0.0946478   1.86839   
C -2.1577    -2.04195   -1.49512    0.365676   0.25882    -0.389257  
C -3.47201   -2.44309   -1.4329    -0.0156748  0.707849    0.453177  
C -4.36472   -1.67621   -0.680149   0.155704  -0.0229219  -0.149351  
N -5.71379   -2.10524   -0.523901  -0.423874  -0.346816   -0.0649869 
O -6.36027   -1.66906    0.406817   0.10615    0.229089    0.0919418 
O -6.15387   -2.90859   -1.32539    0.167109  -0.00990199 -0.0755351 
C -3.9536    -0.499936  -0.0662913  0.23704    0.130943    0.00274952
C -2.63959   -0.096017  -0.167824   0.101977  -0.191864   -0.101741  
C  2.21924    1.37339    0.878672  -0.293264  -0.839761    0.061292  
C  3.50689    1.82816    0.925618   0.367945  -0.199309   -0.225776  
H  6.61399    0.154573  -0.85424   -0.228109   0.105591   -0.136463  
H  7.75709    1.22723   -0.110257   0.614837   0.00254278 -0.0660688 
H  6.68149    1.89208   -1.32303   -0.207396  -0.0607784  -0.113739  
H  5.78701    2.27356    2.60014    0.0557016 -0.238483   -0.609007  
H  7.34928    2.37402    1.74666    0.301571  -0.130875    0.181487  
H  6.05545    3.4409     1.27435   -0.0407433  0.353906    0.237956  
H  5.0725    -0.991623  -0.0944902  0.0165673  0.0590103  -0.0830738 
H  2.8058    -1.76162   -0.181267  -0.12386   -0.378053   -0.116077  
H  0.0536325 -0.230593   1.33969   -0.730063   0.0597033   0.420962  
H  0.138258  -0.51368   -1.70172    0.71877   -0.124167   -0.0123252 
H -1.4845    -2.65704   -2.06739    0.294878  -0.00962434  0.0436985 
H -3.79035   -3.34847   -1.89593   -0.213992  -0.334737   -0.178963  
H -4.65538    0.0721862  0.50801   -0.238967   0.101994    0.102855  
H -2.27039    0.801359   0.311161  -0.246765  -0.0485711   0.0233887 
H  1.40585    2.03502    1.12194   -0.0739471  0.154423    0.0520346 
H  3.65582    2.86295    1.13929    0.234043   0.386601    0.286691  
36
Energy=-232.650702687 Properties=species:S:1:pos:R:3:forces:R:3
C  6.44739  -2.67923   -0.405214    0.334359   -0.0626514  0.741988 
N  5.9299   -1.35248   -0.239938    0.00146987  0.582696  -0.246699 
C  6.81145  -0.214388  -0.359773   -0.289481   -0.0192379 -0.48723  
C  4.57273  -1.17627   -0.146154   -0.729692    0.198626   0.154264 
C  3.75455  -2.01264    0.636341   -0.0459578   0.299319  -0.235713 
C  2.38821  -1.80766    0.730294   -0.651192    0.212466  -0.24327  
C  1.74241  -0.775552   0.0521509   1.01858     3.14133   -1.24273  
C  0.393917 -0.177615  -0.0189348  -1.54847    -1.69517    1.65098  
C -0.225388  1.02836    0.0661175   1.51499     0.70886    0.106178 
C -1.61221   1.45062    0.2788     -0.296045   -1.89511   -0.847657 
C -2.23014   2.53984   -0.351789    0.475673    0.274276   0.228595 
C -3.5903    2.73924   -0.302987    0.200884   -0.710189   0.384105 
C -4.37773   1.78533    0.346398    0.0721054   0.222199  -0.108502 
N -5.79587   1.91625    0.336434   -0.34863    -0.0572519  0.182354 
O -6.28267   2.92296   -0.136851    0.0969167   0.194684  -0.153991 
O -6.45846   1.01445    0.815155    0.0795989  -0.108226   0.0253334
C -3.79803   0.698025   0.987628    0.353577   -0.106354   0.105927 
C -2.42988   0.532782   0.956793   -0.144405    0.136368  -0.0541153
C  2.56362   0.0428226 -0.757536    0.635846   -0.315086   0.344235 
C  3.91612  -0.136266  -0.8334      0.0558293  -0.43496   -0.140598 
H  5.8019   -3.30857   -1.00912    -0.0682653   0.108928  -0.346548 
H  6.4785   -3.12546    0.57816     0.283408   -0.611875   0.491189 
H  7.47138  -2.66927   -0.791454   -0.307302    0.0883218 -0.115312 
H  7.26757   0.116982   0.587522   -0.239483   -0.295246  -0.114877 
H  7.59037  -0.473639  -1.06358     0.44815     0.0304894 -0.100004 
H  6.26173   0.622099  -0.800136    0.190069    0.017393   0.280443 
H  4.18729  -2.79551    1.23972     0.0387038  -0.0690918 -0.150031 
H  1.81647  -2.46958    1.34614    -0.24269    -0.219967   0.333462 
H -0.202772 -1.06772    0.00395153 -1.48193    -0.234638   0.0663594
H  0.371766  1.93326    0.0433656   0.624548   -0.0214704 -0.133743 
H -1.6451    3.27929   -0.871394    0.268138   -0.0349725 -0.124671 
H -4.04011   3.56776   -0.799653   -0.251894    0.314987  -0.15143  
H -4.42175  -0.0228472  1.4785     -0.218312   -0.117255   0.116996 
H -1.93713  -0.309761   1.42406    -0.269093    0.0347063  0.029687 
H  2.0904    0.818052  -1.33512     0.09825     0.11512   -0.0592975
H  4.45411   0.467243  -1.52979     0.341751    0.327984  -0.185677 
36
Energy=-232.687564261 Properties=species:S:1:pos:R:3:forces:R:3
C -1.87128    4.95483   0.472037   0.296036    0.606946  -0.329507  
N -0.745342   4.41049   1.17299   -0.387982    0.084489   0.408915  
C -0.416409   4.92052   2.48347    0.0226697  -0.156843   0.0531443 
C -0.130805   3.29021   0.673946   0.448485   -0.585975  -0.110931  
C  0.149777   3.12921  -0.695939   0.224297   -0.0759672  0.347715  
C  0.785671   1.99709  -1.17723    0.365043   -0.558654   0.0459292 
C  1.17383    0.950441 -0.342932  -1.44562    -1.29573    2.92124   
C  1.71447   -0.418937 -0.47975    0.768627    0.364771  -2.1501    
C  1.51703   -1.69117  -0.0466573 -0.503469    1.58906    0.0686371 
C  2.20984   -2.87533  -0.503394   0.411394    0.0114579  0.0275505 
C  3.38892   -2.83346  -1.26095   -0.162348    0.160121  -0.205195  
C  4.04152   -3.97537  -1.66388   -0.513302   -0.492368   0.579688  
C  3.53785   -5.2097   -1.24622   -0.227255    0.633202   0.0781949 
N  4.23561   -6.40858  -1.56909    0.618197   -1.01551   -0.555218  
O  5.03296   -6.84924  -0.766296  -0.215645    0.276471   0.12915   
O  4.01325   -6.93041  -2.64598   -0.143464    0.311692   0.181449  
C  2.36825   -5.28811  -0.501006   0.0777429   0.159544   0.0448774 
C  1.70925   -4.13405  -0.13502    0.104834    0.487917  -0.00161377
C  0.861754   1.10251   1.02791   -0.289043    0.607072  -0.249531  
C  0.259464   2.22858   1.514     -0.176937    0.238708  -0.161304  
H -2.49332    4.18931   0.0198634 -0.189723   -0.239491   0.20043   
H -1.47535    5.5477   -0.339659  -0.129437    0.571534  -0.595977  
H -2.45927    5.62385   1.10805    0.0698699  -0.352378  -0.0321206 
H -1.14493    5.65344   2.86726    0.236873   -0.409216  -0.391029  
H -0.352645   4.08431   3.16609   -0.106476   -0.0215344  0.54714   
H  0.574764   5.38212   2.46542    0.00888309  0.1896    -0.0452125 
H -0.0638345  3.92118  -1.39693   -0.179707   -0.0378095  0.0335663 
H  0.980931   1.93173  -2.22694    0.0590847  -0.0583592 -0.456461  
H  2.48081   -0.233259 -1.20577    0.803376   -0.899634  -0.768086  
H  0.743347  -1.88671   0.687598  -0.11453     0.0658634 -0.0726625 
H  3.80422   -1.89321  -1.58112   -0.0495107   0.166205   0.0974534 
H  4.94303   -3.9199   -2.22925    0.352259   -0.0205584 -0.266557  
H  2.00064   -6.24604  -0.189772  -0.102889   -0.238727   0.0485366 
H  0.807196  -4.14636   0.462625   0.0620102  -0.268459  -0.074212  
H  1.10163    0.29095   1.69301   -0.0192295   0.0368406  0.157733  
H -0.0185847  2.23227   2.5442     0.026883    0.165723   0.494373  
36
Energy=-232.502590346 Properties=species:S:1:pos:R:3:forces:R:3
C -2.47132  -1.78995   -4.17975  -0.931731   -0.246995   0.0934894
N -2.27374  -2.08811   -2.79104   0.328409    0.417208   0.454519 
C -2.83623  -3.28221   -2.20416   0.528379   -0.0828852 -0.196086 
C -1.39618  -1.30755   -2.08226   0.498972    0.401757   0.594022 
C -1.36008   0.0939138 -2.20809   0.146931   -0.232575   0.421127 
C -0.477007  0.86514   -1.47114   0.53418     0.203171   0.506555 
C  0.431093  0.304673  -0.574803  1.59463    -3.54019    0.820915 
C  1.5419    0.71855    0.316707 -0.131877    2.6526    -0.0661008
C  2.6181    0.249232   0.999839 -1.39406    -1.13956   -1.45949  
C  3.62562   0.88647    1.83394  -0.304761    1.71543    0.30475  
C  4.5873    1.73843    1.27249   0.0326916  -0.247842  -0.14355  
C  5.44399   2.4866     2.04612  -0.496774   -0.211069   0.625822 
C  5.30043   2.4347     3.43478   0.0502925  -0.128558  -0.267334 
N  6.1157    3.25855    4.26246   0.282809    0.470566   0.190547 
O  6.27098   2.94745    5.42588  -0.150259   -0.207158   0.0444506
O  6.60946   4.25351    3.76479  -0.0144767  -0.110663  -0.177476 
C  4.36305   1.5963     4.0246   -0.0565297  -0.254963  -0.166975 
C  3.53566   0.828241   3.23365  -0.0739409  -0.220191  -0.523039 
C  0.412776 -1.10579   -0.474949 -0.764541   -0.0765954 -0.613569 
C -0.474236 -1.87116   -1.17815  -0.0452865   0.0803132 -0.312748 
H -2.14398  -0.789508  -4.44319   0.314036   -0.17798    0.0746761
H -3.5395   -1.81544   -4.33934  -0.602541   -0.0134432 -0.451987 
H -2.02523  -2.54279   -4.83706   0.238444    0.0469069  0.0358903
H -3.88499  -3.18457   -1.87891   0.265254    0.249732  -0.213726 
H -2.75766  -4.076     -2.93422  -0.21655    -0.418247  -0.243815 
H -2.22672  -3.58646   -1.34873  -0.330931    0.121511  -0.0421261
H -2.0725    0.607436  -2.83498   0.0649809  -0.031294  -0.0857565
H -0.498987  1.92668   -1.60127  -0.00480651  0.480084  -0.0494729
H  1.2995    1.76028    0.386685  0.853917    1.23044    0.769552 
H  2.8696   -0.803533   0.933635 -0.210259   -0.36543   -0.142001 
H  4.70577   1.8066     0.204605 -0.213983   -0.0914976 -0.170995 
H  6.15957   3.1367     1.59807   0.352369    0.263141  -0.0930988
H  4.26896   1.57366    5.09243   0.0328215   0.028664   0.261155 
H  2.77739   0.177307   3.6488    0.097234    0.131755   0.179231 
H  1.13529  -1.57536    0.170034 -0.133529   -0.182537  -0.0425582
H -0.369546 -2.93106   -1.11279  -0.139513   -0.513608   0.0852043
36
Energy=-233.061198934 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89717   0.869078   0.848334    0.496137   0.1663     -0.370721  
N  6.02449   1.02705   -0.278482   -1.00582    0.190443    0.130841  
C  6.51688   1.44711   -1.57        0.259014  -0.605616    0.108709  
C  4.71989   0.625905  -0.141116   -0.908242  -0.12183    -0.0244382 
C  3.97051   0.878132   1.02338     0.0478929 -0.136891   -0.283202  
C  2.64932   0.478686   1.13558    -0.186895   0.00284029 -0.342554  
C  1.98876  -0.202374   0.114795    1.00548    1.02843    -1.40458   
C  0.587227 -0.537463  -0.00904458 -1.6541     0.0902816   1.29413   
C -0.5313    0.2321     0.0335198   0.429201   1.19874     0.784626  
C -1.93835  -0.0913507  0.289136    0.604945  -1.47206    -1.19696   
C -3.03784   0.778605   0.27515     0.588592   0.304674    0.213523  
C -4.33459   0.320606   0.304582    0.426813  -0.798504   -0.223022  
C -4.55132  -1.05937    0.28503     0.122721   0.314601    0.129121  
N -5.88163  -1.56522    0.23176    -0.669749  -0.177656   -0.173941  
O -6.18176  -2.49978    0.946573    0.308042  -0.107217    0.0737322 
O -6.65805  -1.04201   -0.545963    0.170121   0.252814    0.0651141 
C -3.4853   -1.94966    0.305748    0.27147   -0.004786    0.189729  
C -2.19234  -1.47183    0.310167   -0.487622   0.025405    0.143459  
C  2.75484  -0.48128   -1.04066    -0.354246  -0.0329468   0.6396    
C  4.05026  -0.0661519 -1.16956     0.311021  -0.0718816   0.400098  
H  7.11621   1.82466    1.31342    -0.0502159  0.2589      0.42943   
H  7.83232   0.497409   0.455309    0.563553  -0.271449    0.0159371 
H  6.53884   0.140067   1.5818     -0.205681   0.30521    -0.251894  
H  5.85538   2.14083   -2.11442     0.0644969 -0.30013     0.511506  
H  7.48488   1.90796   -1.4291      0.15908    0.302453    0.0293219 
H  6.68315   0.559027  -2.18603     0.0197741  0.0026512  -0.369247  
H  4.39134   1.45376    1.83318     0.163027  -0.137844    0.0331689 
H  2.12567   0.704057   2.04073    -0.268132   0.124491    0.306458  
H  0.484032 -1.60279    0.0483153  -0.28915   -0.594416   -0.217818  
H -0.434716  1.31066   -0.0242503   0.526762   0.157199    0.0129173 
H -2.89525   1.84571    0.274408    0.234975   0.156891   -0.0653442 
H -5.15546   0.999634   0.281285   -0.365714   0.224496    0.0264285 
H -3.67485  -3.00484    0.28862    -0.126918  -0.259444    0.021366  
H -1.33187  -2.12803    0.304896   -0.433157  -0.138331    0.00577343
H  2.2914   -1.05025   -1.82807    -0.043748  -0.00978181 -0.19822   
H  4.58631  -0.387732  -2.03436     0.276279   0.133953   -0.443046  
36
Energy=-232.981911873 Properties=species:S:1:pos:R:3:forces:R:3
C  6.46755  -2.31688   -1.02586    -0.2578     -0.625333  -0.241134 
N  5.62847  -2.14951    0.124213    0.489251   -0.180926   0.318224 
C  6.13069  -2.54792    1.41829     0.0395575   0.128473   0.0260002
C  4.45864  -1.4427     0.00726538 -0.703176    0.38172   -0.0223706
C  3.58481  -1.60326   -1.08446     0.123235    0.155556   0.331378 
C  2.40042  -0.891469  -1.17544    -0.20203     0.168757   0.395618 
C  2.00915   0.0288989 -0.204862    1.02211    -1.19494    1.60721  
C  0.749867  0.723777  -0.0377688  -2.00952    -0.0133619 -1.18034  
C -0.521317  0.275158   0.129479    2.16344    -0.513352  -1.23576  
C -1.7355    1.04968   -0.0831293  -0.723897    0.77119    0.960893 
C -2.5485    1.13664   -1.22215     0.75003    -0.236023  -0.0303977
C -3.71231   1.86978   -1.23705     0.0691493  -0.0652575  0.940657 
C -4.119     2.49288   -0.0546631   0.229842   -0.0736322 -0.213761 
N -5.35955   3.19123   -0.0123212  -0.579061    0.182023  -0.0948605
O -5.54043   4.00967    0.866243    0.202137   -0.023548   0.134116 
O -6.19393   2.92067   -0.856141    0.177432   -0.0602695 -0.0949469
C -3.33437   2.43316    1.09        0.159058   -0.0543057  0.0544487
C -2.15396   1.72146    1.07631    -0.154968    0.0069801 -0.317853 
C  2.90508   0.210006   0.874139   -0.373035   -0.0370237 -0.623157 
C  4.06193  -0.508709   0.984674    0.227745    0.0159305 -0.528713 
H  6.86962  -1.37513   -1.38483     0.349071    0.285423   0.0867142
H  5.84827  -2.70876   -1.8196     -0.00540781 -0.2619    -0.512493 
H  7.26208  -3.04665   -0.841479   -0.12217     0.294077   0.0886092
H  7.23033  -2.61211    1.46157    -0.472299    0.130706  -0.193739 
H  5.78187  -1.83688    2.1545      0.202081    0.072801   0.349826 
H  5.70781  -3.5167     1.6984      0.0969493  -0.210753  -0.0331053
H  3.78676  -2.34099   -1.84551     0.109728    0.107309  -0.0645367
H  1.7707   -1.05953   -2.02367    -0.311455   -0.0878213 -0.278184 
H  0.906346  1.75818   -0.270953   -0.368213    0.743511   0.0390028
H -0.687373 -0.770084   0.365801    0.0634609  -0.0734827 -0.137741 
H -2.26326   0.651908  -2.14015     0.221916   -0.180404  -0.0299894
H -4.32114   1.91234   -2.11053    -0.269329    0.105258  -0.323404 
H -3.66678   2.91748    1.98698    -0.146461    0.174868   0.178867 
H -1.52196   1.63023    1.94997    -0.212095    0.16636    0.0265526
H  2.65864   0.950129   1.61577    -0.0217593   0.0388208  0.193881 
H  4.72459  -0.255051   1.78165     0.236485   -0.0374339  0.424492 
36
Energy=-232.826722549 Properties=species:S:1:pos:R:3:forces:R:3
C  4.9181     -0.812036  -4.37364   0.788034   -0.496325   -0.0579969
N  5.01446    -1.01681   -2.95751  -0.664785   -0.50597     0.363797 
C  6.29141    -1.15397   -2.29608  -0.0428188   0.744743   -0.193342 
C  3.86777    -0.902401  -2.21335  -0.73128     0.0793615   0.594649 
C  2.63986    -1.45127   -2.62833   0.133085    0.00954002  0.523425 
C  1.49714    -1.3384    -1.85427  -0.333643    0.0986621   0.553638 
C  1.48989    -0.669812  -0.631519  1.85762     2.8173      0.975469 
C  0.49009    -0.222329   0.360047 -2.06004    -1.19214    -0.54336  
C  0.0825571   0.886894   1.02988   1.30808    -0.103751   -1.34336  
C -1.07297     1.1098     1.87603  -0.33726    -1.14424     0.437195 
C -2.30081     0.499672   1.58271  -0.0905231   0.0157758  -0.157353 
C -3.38891     0.604868   2.41767   0.526083    0.361436    0.444086 
C -3.23535     1.2925     3.62402  -0.00260925 -0.0364306  -0.207897 
N -4.31447     1.35046    4.5517   -0.518044   -0.0813941   0.151014 
O -4.06233     1.49563    5.73059   0.272149    0.125891    0.0454728
O -5.44622     1.23288    4.11957   0.0664528  -0.0594096  -0.182703 
C -2.03521     1.91486    3.94306   0.303726   -0.0863388  -0.177797 
C -0.965629    1.82708    3.07798   0.138237   -0.0551723  -0.489785 
C  2.71814    -0.0929621 -0.233547  0.0768123  -0.296765   -0.588869 
C  3.85602    -0.223891  -0.978629  0.154525   -0.09636    -0.382267 
H  3.95886    -1.12331   -4.77412  -0.0715131   0.279596    0.142082 
H  5.66045    -1.46035   -4.81604   0.353386   -0.215764   -0.521475 
H  5.16175     0.212909  -4.6702   -0.206366    0.132134    0.0539703
H  6.30113    -1.8613    -1.45062  -0.37023     0.238762   -0.430645 
H  7.02216    -1.46123   -3.03152   0.174371   -0.257616   -0.143915 
H  6.60657    -0.169798  -1.93844   0.286044    0.0487842   0.268821 
H  2.57764    -2.03629   -3.53282  -0.0196454   0.103343   -0.0442448
H  0.593177   -1.78192   -2.21541  -0.408862   -0.156074   -0.156087 
H -0.0604986  -1.13333    0.485682 -1.26137    -0.295927    0.741502 
H  0.634526    1.81226    0.907512  0.383792   -0.0106293  -0.110918 
H -2.4379     -0.0484904  0.666314  0.230287   -0.0720566  -0.142437 
H -4.30923     0.122924   2.18064  -0.436277   -0.119682   -0.0316523
H -1.93909     2.43585    4.87525  -0.0371925   0.120389    0.229062 
H -0.00610688  2.27792    3.29499  -0.157664    0.0748136   0.185911 
H  2.73631     0.474203   0.681067  0.142706    0.0465178   0.0577834
H  4.72095     0.31009   -0.653984  0.554736   -0.0150043   0.13823  
36
Energy=-232.821183874 Properties=species:S:1:pos:R:3:forces:R:3
C -2.21591   4.46356  -1.80585    0.383319   0.595258    0.186634  
N -2.03922   3.69054  -0.611598  -0.605195  -0.0909868   0.305322  
C -2.9546    3.87681   0.489719  -0.0462777 -0.0301705  -0.139842  
C -1.14107   2.65369  -0.612083   0.570518  -0.627993    0.0411311 
C  0.13624   2.76082  -1.19367   -0.355072  -0.169831    0.177576  
C  1.03432   1.70699  -1.16918    0.0534331 -0.583835    0.259705  
C  0.727034  0.481155 -0.58174   -1.65703    0.714047    1.97427   
C  1.52868  -0.693973 -0.261091   2.30542   -0.45499    -0.36758   
C  2.38922  -1.02422   0.73668   -0.651085   2.09616    -1.11022   
C  3.41631  -2.05875   0.695476  -0.487307  -1.37445     0.263558  
C  4.81255  -1.93881   0.650726  -0.473853   0.611831   -0.183726  
C  5.64405  -3.03273   0.714914  -0.785207  -0.403307    0.328826  
C  5.06911  -4.29348   0.892756   0.017055   0.260516   -0.143381  
N  5.90351  -5.43754   1.04562    0.447885  -0.354207    0.144626  
O  5.42586  -6.53866   0.861724  -0.235931   0.0398301  -0.0445626 
O  7.06199  -5.25735   1.37252   -0.0338978  0.182842   -0.0817315 
C  3.68945  -4.44937   0.934164  -0.170245   0.0939718  -0.0445513 
C  2.87089  -3.3448    0.834301   0.355876  -0.00871211 -0.119221  
C -0.568579  0.367665 -0.0265527  0.504346   0.262827   -0.284285  
C -1.44987   1.41188  -0.0224971 -0.0473039  0.227419   -0.561409  
H -2.40038   3.84552  -2.67845   -0.329117  -0.211227   -0.134264  
H -1.2854    4.98145  -1.98762    0.335338   0.515241   -0.329347  
H -2.9936    5.22369  -1.68247    0.0551872 -0.355072    0.0105921 
H -3.99529   4.04843   0.169221   0.365979  -0.108043   -0.0204044 
H -2.91279   3.0036    1.12615   -0.177228  -0.0882554   0.162171  
H -2.62821   4.72225   1.1017    -0.0738928  0.229234   -0.0317588 
H  0.471694  3.6965   -1.61343   -0.111218  -0.0402052  -0.134476  
H  1.99433   1.8472   -1.61977    0.423454   0.0469735  -0.0943298 
H  1.51098  -1.2951   -1.14833    0.447929  -0.887543   -0.36416   
H  2.41256  -0.420816  1.63741    0.0655407  0.267278   -0.0848593 
H  5.27856  -0.975865  0.529794  -0.132665   0.255253    0.0138156 
H  6.70309  -2.9173    0.691039   0.425178  -0.0358348  -0.0561868 
H  3.2698   -5.42621   1.07311   -0.0221501 -0.288079    0.020321  
H  1.79221  -3.41646   0.882734   0.142516  -0.24339     0.00276269
H -0.8575   -0.581719  0.390243  -0.0867387 -0.0765369   0.157705  
H -2.43577   1.22232   0.339026  -0.417551   0.0339838   0.281284  
36
Energy=-233.263950735 Properties=species:S:1:pos:R:3:forces:R:3
C  4.3804     3.57176   3.21489   0.344496  -0.627816  -1.07473  
N  3.96665    2.18017   3.37607   1.47661    1.68315    0.545272 
C  4.33522    1.46058   4.54505  -1.05813    0.974297   1.51853  
C  3.05537    1.69086   2.50987  -1.59237   -1.07724   -1.37722  
C  3.33209    1.57249   1.12947   0.071148  -0.0676279  0.603285 
C  2.43337    1.04045   0.249273 -0.396075   0.135275  -0.499558 
C  1.17357    0.577759  0.674031  0.245772  -0.536597   0.233425 
C  0.259269  -0.176989 -0.132083 -0.460673  -0.176328   0.513194 
C  0.455423  -0.481646 -1.41373   0.625988  -0.291054  -1.08328  
C -0.320578  -1.31689  -2.2968   -0.509648   0.21918   -0.466884 
C -1.45562   -2.04622  -1.91043   0.623769   0.211542  -0.155906 
C -2.16048   -2.83351  -2.77816  -0.790816  -0.440727   0.37441  
C -1.80751   -2.866    -4.09832   1.42241    0.906011  -1.33173  
N -2.56058   -3.52387  -5.09806   0.448003   0.271905  -0.685084 
O -3.56642   -4.0848   -4.76589  -1.14217   -0.755882   0.498812 
O -2.18705   -3.44604  -6.25871   0.10374   -0.0407082  0.180484 
C -0.686605  -2.12976  -4.55232  -0.435265  -0.191089   0.851451 
C  0.0200553 -1.35402  -3.66706   0.496272  -0.407122   0.220353 
C  0.880829   0.64093   2.03348   1.65847    1.19125    0.424193 
C  1.79481    1.21851   2.91061  -0.0358603  0.111403  -0.892158 
H  3.62099    4.23489   3.60434   0.0177107  0.335084   0.66913  
H  4.36328    3.75057   2.14058   0.15612    0.184059  -0.225907 
H  5.40826    3.81242   3.54559  -0.708994  -0.37       0.24862  
H  4.45674    2.12819   5.46999  -0.105664  -0.788238  -1.24728  
H  3.53166    0.764764  4.72583  -0.27432   -0.375945   0.495331 
H  5.20609    0.877886  4.38067   1.17688   -0.347906  -0.0417588
H  4.32849    1.8044    0.825227  0.339221   0.347222  -0.381885 
H  2.67553    1.01165  -0.816064  0.0323079 -0.0829212  0.456795 
H -0.589358  -0.571653  0.436622  0.133869   0.183682  -0.414501 
H  1.37458   -0.110262 -1.88741  -0.474349  -0.0279442  0.134423 
H -1.75348   -2.00154  -0.905474 -0.316299  -0.0277919  1.11261  
H -3.00749   -3.44374  -2.47609   0.0984022  0.240923   0.148342 
H -0.429994  -2.23467  -5.57943   0.206428   0.174956  -0.494602 
H  0.932454  -0.850739 -3.9759   -0.290188   0.0255703 -0.10626  
H -0.0379537  0.350939  2.45455  -0.958273  -0.421009   0.0803376
H  1.46139    1.43684   3.88456  -0.128521  -0.141558   1.16976  
36
Energy=-231.119409279 Properties=species:S:1:pos:R:3:forces:R:3
C  4.72584   1.8748    4.30282   0.846422    1.17532   -0.615572  
N  3.97125   2.39395   3.15938  -0.717209   -1.03886    1.87782   
C  3.9262    3.76073   2.7711    1.78072     0.681278   1.16026   
C  3.42742   1.44338   2.37146  -1.28392    -1.49578   -1.80088   
C  2.47797   0.522077  2.86728   0.631509    0.390956   0.0550095 
C  1.88965  -0.417949  2.06994   0.0626784  -0.634164  -0.0607901 
C  2.20022  -0.519521  0.700699 -3.92346     2.9031    -0.598207  
C  0.933948 -0.88604  -0.20574   3.62626    -2.4194     0.262254  
C -0.10751  -0.468557 -0.923367  0.737188    1.52433    0.884174  
C -0.83382  -1.13911  -1.97336  -0.896467   -0.758384  -0.129216  
C -0.5343   -2.42073  -2.46044   0.0204786   0.905305   0.248987  
C -1.24355  -3.01444  -3.46746  -0.0284213  -0.894575  -0.277786  
C -2.34061  -2.38276  -3.98312  -0.62821     1.56849    0.629688  
N -3.22389  -2.99147  -4.90454  -0.374549    0.629036  -1.38647   
O -3.74789  -4.0259   -4.60109  -0.105808   -1.01051    0.461348  
O -3.45842  -2.40062  -5.94788   0.204181    0.075873   0.335192  
C -2.70747  -1.09869  -3.51281   0.61668    -0.895893  -0.24526   
C -1.97802  -0.508753 -2.51046   0.678765    0.343183  -0.119658  
C  3.10152   0.397549  0.167386  0.30325     0.348827   1.45474   
C  3.7176    1.32586   1.00226  -0.0816242  -1.06519    0.469161  
H  4.56608   2.51644   5.15774  -0.38946    -0.194877   0.567593  
H  5.75007   2.08732   3.99922   0.773603   -0.240643   0.266973  
H  4.69655   0.793245  4.53338  -0.698726    0.837024  -0.394422  
H  4.14726   4.4729    3.64283  -0.403461   -1.07744   -1.07421   
H  4.69973   3.87477   2.02868   0.65423     0.778845  -0.458364  
H  3.0131    4.01539   2.29534  -1.01633     0.111825  -0.0746179 
H  2.14805   0.676627  3.87048  -0.0329746  -0.271631   0.577048  
H  1.19475  -1.13802   2.50929  -0.00344567  0.419302  -0.22779   
H  1.39158  -1.86873  -0.36147  -1.31288    -0.822479  -0.946924  
H -0.454318  0.561186 -0.76055   0.0778791  -0.275499   0.0348327 
H  0.286724 -2.927    -2.04782   0.953175   -0.537771   0.39898   
H -0.985745 -3.98294  -3.88769   0.119795    0.0968181  0.311006  
H -3.53933  -0.635512 -3.98746  -0.457606    0.375304  -0.0354886 
H -2.18979   0.50972  -2.1958   -0.195645   -0.262906   0.00289463
H  3.42583   0.394669 -0.832799 -0.101805   -0.156564  -1.0958    
H  4.53673   1.85986   0.61333   0.565178    0.887758  -0.4565    
36
Energy=-231.417667277 Properties=species:S:1:pos:R:3:forces:R:3
C  4.3473     4.85886  -0.924739   -0.902369   1.0112    -1.45622   
N  3.65188    3.8373   -1.70811     0.346055   0.616202   0.752084  
C  3.67684    3.75945  -3.12816    -0.817418   0.961962  -0.248522  
C  3.22223    2.77522  -0.995693   -0.955288  -2.62615    1.23489   
C  2.22055    2.90055  -0.00724667  0.590575   0.313044  -0.52225   
C  1.74798    1.82628   0.691417    0.190129  -0.0160263  0.413238  
C  2.2375     0.526567  0.461819   -3.64033    0.67335   -1.85487   
C  1.19079   -0.552632  0.757276    2.85182   -1.33572    1.18205   
C -0.0270387 -1.00258   0.460014    0.415677   1.92057   -1.59336   
C -0.763168  -2.22157   0.726036    0.226995  -1.39023    1.87307   
C -0.305486  -3.49984   0.370946   -0.31341    1.20898    0.0660187 
C -0.953962  -4.64655   0.737168   -0.124725  -1.0952    -0.0990626 
C -2.05275   -4.57096   1.54676    -0.48695    1.99256    1.03206   
N -2.70664   -5.68503   2.12233     0.464641  -1.34741    0.855736  
O -3.46927   -6.29507   1.4274     -0.816229  -0.4132    -0.720437  
O -2.42044   -6.02112   3.26155    -0.0106455  0.674847  -0.443253  
C -2.54586   -3.30947   1.95916     0.644961  -0.813745  -0.565068  
C -1.89237   -2.16561   1.57267    -0.0839786  0.430458  -0.895932  
C  3.19643    0.35794  -0.533066   -0.0807713  1.28916    0.297064  
C  3.69161    1.46896  -1.21039    -0.301347   0.229266   1.15249   
H  4.2092     4.73827   0.140389    0.341199  -0.559626  -0.00666187
H  3.78369    5.75939  -1.16515     0.154354   0.794586   0.0661944 
H  5.391      5.06479  -1.22819    -0.29192   -0.588628   0.281153  
H  2.65493    3.52239  -3.59238     1.26689    0.183242   0.836211  
H  3.97172    4.75083  -3.43275    -0.0779009  0.463071  -0.564147  
H  4.42189    3.09877  -3.49333     0.596365  -0.980975  -0.548631  
H  1.75999    3.85937   0.0805176  -0.108135   0.499027   0.387558  
H  1.005      1.98012   1.47801     0.0789557 -0.119875  -0.439481  
H  1.89218   -1.13149   1.36746    -0.950686  -1.27802    0.458025  
H -0.637196  -0.397379 -0.224527    0.159287   0.328831   0.202564  
H  0.556203  -3.56893  -0.223502    0.964034  -0.0649669 -0.678635  
H -0.637632  -5.63723   0.421644    0.226773   0.270368  -0.0225768 
H -3.43336   -3.31175   2.54581    -0.359286   0.272814   0.422213  
H -2.30261   -1.18655   1.80568     0.123142  -0.222792   0.201369  
H  3.65021   -0.561202 -0.767201    0.0747119 -1.1208    -0.104668  
H  4.55207    1.33361  -1.80087     0.604822  -0.160186  -0.95022   
36
Energy=-230.14788521 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73034   0.691475  -1.54031  -0.665223   0.508419   0.368714 
N  6.07837   0.225797  -0.316443  1.59211   -0.0303163 -1.18221  
C  6.78878   0.140977   0.911711 -0.079011   1.71006    0.441134 
C  4.74221   0.0472696 -0.370563 -2.60547   -0.542779   0.201    
C  4.15234  -0.877429  -1.26111   0.587085   0.613489   0.599945 
C  2.80473  -1.09706   -1.29627  -2.05496   -0.304102   0.151639 
C  1.92478  -0.408493  -0.440036 -1.2467     0.552666   4.14675  
C  0.587208 -0.496867   0.525045 -0.218316  -2.89555   -4.91969  
C -0.41577   0.334326   0.247435  0.490833   1.11967   -1.04851  
C -1.86243   0.241647   0.190082 -1.49474   -1.21466    2.10683  
C -2.5628   -0.542202  -0.739745  0.952578   0.805103   0.579824 
C -3.9167   -0.72489   -0.683323 -0.873978  -0.403538  -0.393348 
C -4.62627  -0.193635   0.357237  1.14245    0.779479   1.72736  
N -5.99198  -0.453325   0.61735  -1.03951   -1.45263   -0.344969 
O -6.78482   0.38332    0.288532 -0.593798   0.984418  -0.094271 
O -6.31262  -1.53451    1.08737   0.610066   0.450194  -0.054877 
C -3.96962   0.584908   1.34074  -0.287991  -0.498378  -1.01467  
C -2.61161   0.771268   1.26398   0.223687   0.616265  -0.589693 
C  2.47342   0.481294   0.479232  3.39799    0.564994  -1.17744  
C  3.84531   0.718423   0.476702 -0.0172486  0.0008723 -0.750146 
H  7.67916   1.13332   -1.27081   0.451087  -0.406944  -0.129559 
H  6.12105   1.53958   -1.84996  -0.124147   0.276251  -0.492189 
H  6.77486   0.0152839 -2.41471   0.22603   -0.0921811  0.789186 
H  7.38057   1.08984    1.16751  -0.607034  -1.09861   -0.349804 
H  6.03868  -0.01214    1.67095  -0.145499   0.109602   0.506856 
H  7.41582  -0.714224   0.93192   1.00485   -0.71203   -0.058076 
H  4.82405  -1.48959   -1.82078   0.0831985 -0.129558  -0.621141 
H  2.39108  -1.78924   -2.03397   0.132693   0.029942   0.332548 
H  0.415738 -1.53592    0.825585 -0.0812908  0.459132   0.22613  
H -0.155848  1.33463   -0.125365  0.364075  -0.245992  -0.243999 
H -2.02127  -0.980998  -1.52387   0.626138  -0.475829  -0.889882 
H -4.47441  -1.28503   -1.42914   0.370574  -0.0445279  0.0266795
H -4.58175   1.01444    2.09746  -0.085885   0.224676   0.572179 
H -2.10251   1.43489    1.95794  -0.157236  -0.308169   0.0649944
H  1.90825   1.06801    1.144    -0.487232   0.482809   0.568457 
H  4.19708   1.53856    1.0344    0.609827   0.567763   0.944261 
36
Energy=-231.237109721 Properties=species:S:1:pos:R:3:forces:R:3
C -2.13517  -4.54466    -0.263352    -2.0184      0.0838231 -0.121017 
N -2.50147  -3.16496    -0.595225     0.721248   -1.96485    0.423108 
C -3.83195  -2.70586    -0.793282    -0.755329   -0.642776   1.78813  
C -1.47145  -2.29988    -0.491098     1.8545      2.33264   -0.024291 
C -0.320543 -2.41493    -1.30244     -0.990133    0.0223946  0.396849 
C  0.710382 -1.5215     -1.23539      1.53965     1.35229    0.377733 
C  0.680726 -0.429588   -0.347452    -1.87799     2.51523    0.902819 
C  1.24354   0.976091   -0.000539901  2.5302     -1.98043   -2.91815  
C  2.46693   0.931242    0.524093    -0.00156482  0.0844768  0.969396 
C  3.46452   1.97994     0.589208     1.15367     0.603369   0.468002 
C  3.34329   3.30484     1.03581     -0.353938   -1.15196   -0.636843 
C  4.37242   4.20317     0.976561     0.277934    0.918181   0.18103  
C  5.60081   3.79376     0.538476     0.204942   -1.86127   -0.21379  
N  6.75964   4.60108     0.613462     0.601444    1.22251   -1.33843  
O  7.55862   4.38806     1.48119      0.318446   -0.380307   0.813096 
O  6.92504   5.43819    -0.260931    -0.3563     -0.123786   0.243632 
C  5.79062   2.46114     0.0995027   -0.424184    0.949133   0.466618 
C  4.74462   1.57347     0.151997    -0.37207     0.100127  -0.438557 
C -0.45505  -0.260526    0.439449    -1.70524    -2.93404   -0.524609 
C -1.48046  -1.20057     0.383066     0.659837   -0.392955  -0.0976507
H -1.84491  -5.09718    -1.14573      0.674668   -0.176739  -0.149505 
H -3.11148  -4.95221    -0.00426762  -0.114717   -0.588522   0.287995 
H -1.48974  -4.72153     0.617511    -0.00255372  0.621139  -0.718375 
H -4.61856  -3.36606    -0.28204      1.05571     0.768871  -0.701604 
H -3.87073  -1.72168    -0.354593    -0.417819    0.446724   0.272609 
H -4.05057  -2.58431    -1.824       -0.38917    -0.235849  -1.15656  
H -0.349944 -3.16471    -2.06146      0.346131   -0.461237  -0.177506 
H  1.59962  -1.67827    -1.8511      -0.307277    0.151156   0.053894 
H  0.886732  1.83942    -0.572116    -0.104934   -0.469711   0.455228 
H  2.77448  -0.00382719  1.01216      0.0586671   0.256532  -0.535872 
H  2.41263   3.61914     1.40425     -1.07437     0.369053   0.375545 
H  4.2722    5.24492     1.26942     -0.243773   -0.246383   0.119549 
H  6.75425   2.21502    -0.2782       0.442726   -0.403228  -0.123231 
H  4.84505   0.572633   -0.259559     0.140598    0.171676   0.22872  
H -0.5706    0.501192    1.15498      0.037994    0.836165   0.55455  
H -2.22008  -1.15735     1.13039     -1.10862     0.208547   0.49749  
36
Energy=-229.882011048 Properties=species:S:1:pos:R:3:forces:R:3
C -1.92642    4.90787  -1.1906     0.612602  -0.750893    0.0171564
N -1.64451    3.97304  -0.102999   0.1572     1.84656    -0.303577 
C -2.46372    3.90174   1.05685   -1.35707    1.39877    -0.400379 
C -0.682769   3.04884  -0.305628   1.89263   -1.80699    -0.10115  
C  0.65966    3.41567  -0.549375  -0.797812  -0.0837823  -0.0533341
C  1.64953    2.48922  -0.714809   1.19345   -1.06697    -0.0459717
C  1.38284    1.10852  -0.650463  -0.623904  -3.26087     4.15036  
C  2.08294   -0.168373  0.287009   2.37849    2.64097    -4.51504  
C  1.82019   -1.47254   0.350562  -1.83761    0.539293    1.14744  
C  2.67122   -2.64914   0.528771   1.25244   -0.433831   -0.734337 
C  2.83827   -3.58845   1.558     -0.475073   1.40959    -0.701611 
C  3.70371   -4.64292   1.46464    0.34888   -0.911145    0.346801 
C  4.38787   -4.853     0.300051  -0.650365   1.17484    -1.86524  
N  5.17932   -5.99237   0.0252351 -0.124737  -1.68117     0.246512 
O  6.31746   -5.97562   0.400793   1.10872    0.205084    0.242236 
O  4.66256   -6.9622   -0.50866   -0.111742   0.81087     0.0448506
C  4.23993   -3.95317  -0.783001  -0.14069   -0.614684    0.98312  
C  3.37749   -2.89094  -0.670285   0.530099   0.415249    0.362713 
C  0.0787302  0.709249 -0.371765  -1.66547    2.65179    -0.713826 
C -0.923615   1.66661  -0.241047   0.383463   0.21286    -0.742141 
H -2.98866    4.89445  -1.38953   -0.386818   0.505704    0.220075 
H -1.48532    4.44608  -2.07298    0.179065   0.0793745  -0.217819 
H -1.48762    5.92143  -1.12788   -0.453593  -0.341985    0.467582 
H -2.70534    4.93727   1.48731    0.470459  -1.2673     -0.53837  
H -3.38191    3.44379   0.725564  -1.11294   -0.0860153   0.299357 
H -2.06249    3.26455   1.80382    0.676637  -0.282469    0.61353  
H  0.886978   4.45574  -0.473756   0.256813   0.468867   -0.396548 
H  2.66465    2.82139  -0.946343  -0.206469  -0.0622259   0.33413  
H  3.10174    0.214817  0.166274   0.310364  -0.8017      1.0377   
H  0.764653  -1.77497   0.389602   0.159837   0.00520109 -0.256597 
H  2.29252   -3.45355   2.44378   -0.553501   0.191816    1.07163  
H  3.8796    -5.34366   2.27648   -0.305246   0.227644    0.0102926
H  4.83638   -4.13944  -1.64404    0.108309   0.0473878  -0.608609 
H  3.31427   -2.14185  -1.45514   -0.043144  -0.316014    0.0397234
H -0.23657   -0.292932 -0.329624  -0.0603989 -0.827971    0.0287383
H -1.92017    1.32857  -0.238036  -1.11286   -0.235834    0.530596 
36
Energy=-232.63209931 Properties=species:S:1:pos:R:3:forces:R:3
C  3.13283     2.5559     4.67029   2.02516   -0.16802     0.699601  
N  3.84662     1.67551    3.74151  -1.47223    0.738837    1.08035   
C  5.17891     1.21406    3.92648   0.0953503 -1.15887    -0.648103  
C  3.04107     1.10684    2.82072  -1.1856    -1.44608    -2.06122   
C  2.34269     1.88008    1.86656   0.511502  -0.241684    0.366103  
C  1.55709     1.31344    0.903605 -0.695353  -0.153989   -0.278516  
C  1.4004     -0.0823396  0.809625  0.721287  -0.27174    -0.213499  
C  0.764607   -0.807512  -0.252317 -0.126973  -0.508081   -0.546468  
C  0.090555   -0.209999  -1.23341  -1.79608    2.77338    -1.39416   
C -0.699129   -0.582329  -2.41502   1.63055   -2.30566     0.134897  
C -1.25464     0.176445  -3.45674   0.378591  -0.149596    1.24425   
C -1.79951    -0.389575  -4.57582  -0.294348   0.452878   -0.644804  
C -1.74267    -1.74516   -4.74205   0.683825  -1.47453     0.972664  
N -2.13605    -2.40318   -5.9302   -0.200323  -1.01685     0.313117  
O -2.12311    -1.78111   -6.95468  -0.111142   0.914817   -1.02868   
O -2.4178     -3.59043   -5.869     0.0104601  0.154835    0.182023  
C -1.17012    -2.56082   -3.73632  -0.37458    0.753648   -0.166486  
C -0.638879   -1.97974   -2.61162  -0.907138  -0.44223    -0.154103  
C  2.10528    -0.878918   1.70761   0.633608   1.65885     1.25794   
C  2.8732     -0.28276    2.70422  -0.704391   0.387823   -0.502054  
H  2.88638     3.50566    4.21716  -0.570901   0.00603137 -0.276444  
H  3.931       2.79562    5.37162  -0.103543   0.318887    0.560565  
H  2.31896     2.1158     5.27668   0.150419  -0.0120533  -0.798356  
H  5.32697     0.0908546  3.7463   -0.339944   1.44535     0.356731  
H  5.74985     1.75883    3.19176   0.789585  -0.0465001  -0.509462  
H  5.55902     1.49956    4.87461   0.245802  -0.0580677   1.00114   
H  2.55781     2.92544    1.8559   -0.260385   0.53529     0.0306747 
H  1.00072     1.95541    0.216046  0.363289  -0.200757    0.189947  
H  0.972967   -1.88263   -0.260204 -0.295728   0.361585    0.0865671 
H -0.00424479  0.883725  -1.18941   0.307959  -0.0849649   0.504561  
H -1.27324     1.22021   -3.35255  -0.0669142  1.24239     0.128701  
H -2.28013     0.18675   -5.3619    0.217951   0.134215    0.224129  
H -1.20054    -3.61181   -3.89853   0.176657  -0.560774   -0.00784409
H -0.273638   -2.59134   -1.79084   0.0309215  0.0414916  -0.442584  
H  2.03945    -1.92762    1.74558  -0.238898  -0.981499   -0.277251  
H  3.22074    -0.89916    3.4831    0.771549  -0.638367    0.616072  
36
Energy=-230.554434332 Properties=species:S:1:pos:R:3:forces:R:3
C  3.66193   1.15411    -5.12502   0.82724     0.58403      0.732704 
N  3.98174   0.235696   -4.03065  -0.627101    0.42781     -1.56676  
C  5.26529  -0.356306   -3.8768    0.183335   -0.0053992    1.41427  
C  3.04866   0.137176   -3.06121  -1.48053    -0.453153     2.05304  
C  1.73687  -0.309675   -3.3362    0.841322    0.259499     0.0736733
C  0.795752 -0.453089   -2.35679  -1.20051    -0.355833     1.42236  
C  1.08508  -0.161257   -1.01042   2.06334    -1.50152      3.82705  
C  0.932616 -0.697422    0.570565 -4.12667    -0.357047    -4.49894  
C  0.578152  0.166858    1.51993  -0.0811206   1.03711      0.512232 
C -0.340712  0.00166305  2.61909   0.846115   -0.35847      1.14781  
C -1.04631  -1.17721     2.9053    0.167272    0.616111    -0.299486 
C -1.92069  -1.28122     3.95136  -0.554303   -0.768292     0.0639832
C -2.07135  -0.229752    4.81171   1.02707     1.59985      0.398316 
N -2.80101  -0.304906    6.02112  -1.5131     -0.447698    -0.590973 
O -2.41113   0.31842     6.96777   0.640598    0.605306     0.864445 
O -3.84433  -0.94065     6.01915   0.205044   -0.326002    -0.128164 
C -1.36536   0.97714     4.58903  -0.156513   -0.91714     -0.326055 
C -0.500811  1.07195     3.52677  -0.403302    0.299637    -0.492914 
C  2.37923   0.243125   -0.695082  1.37218     0.931276    -2.93292  
C  3.31512   0.417499   -1.71097  -0.554103    0.237882    -0.387908 
H  4.4047    1.03509    -5.90106  -0.24732    -0.328162    -0.517592 
H  3.88667   2.12684    -4.68948  -0.179822    0.785754    -0.195901 
H  2.62207   1.22157    -5.49641   0.665159   -0.737657     0.309165 
H  5.80439  -0.084064   -2.90148  -0.625381   -0.147164    -1.25005  
H  5.07397  -1.41741    -3.87982   0.348744   -0.775081     0.310645 
H  5.88049  -0.159431   -4.71805   0.617847    0.472439    -0.568132 
H  1.55197  -0.650392   -4.33062  -0.431254    0.132798    -0.464957 
H -0.21862  -0.758582   -2.62538   0.333409   -0.118043     0.0971407
H  0.514128 -1.70809     0.517961  0.413082    0.165354     0.410846 
H  0.982516  1.18626     1.45307  -0.369213   -0.258491    -0.149195 
H -0.912174 -2.00048     2.26901   0.108525   -0.922296    -0.694338 
H -2.51164  -2.17175     4.14828   0.267771   -0.000125942 -0.151744 
H -1.56209   1.77712     5.26219   0.157769    0.477241     0.306223 
H -0.016075  2.01499     3.28834  -0.00310238 -0.172208     0.258294 
H  2.69548   0.513385    0.270579  0.262887    0.225305     0.787107 
H  4.2089    0.916523   -1.467     1.20464     0.0923896    0.22673  
36
Energy=-229.760853346 Properties=species:S:1:pos:R:3:forces:R:3
C  4.5245   -2.26293    4.22386    1.79527    1.0991    0.242007 
N  4.36095  -0.977166   3.53974   -0.711226  -1.0515    0.454858 
C  5.30666   0.0845807  3.50062   -0.0767274  0.283611  1.3706   
C  3.29926  -0.946387   2.70787   -2.1681     0.536729 -1.92162  
C  1.97848  -1.10476    3.18383    0.749676  -0.109287 -0.184172 
C  0.893026 -1.03422    2.3578    -1.26311    0.217862 -0.854742 
C  1.03357  -0.79779    0.977242   0.702613   4.65542  -2.69452  
C  0.308693  0.392787  -0.0510261 -2.58656   -4.68523   2.34372  
C  0.45988   0.696355  -1.33901    2.55773    0.81824  -1.17176  
C -0.393909  1.1299    -2.45337   -1.8642    -0.852907  1.15958  
C -0.130169  1.67747   -3.71833    0.37181   -0.291969  1.47033  
C -1.10198   1.86239   -4.66225   -0.155913   0.362495 -0.839763 
C -2.37542   1.43291   -4.41246   -0.665136  -1.34613   1.70565  
N -3.42094   1.42543   -5.36462   -0.204765  -0.706705 -1.06954  
O -3.7649    2.4823    -5.81342   -0.316944   1.20316  -0.391509 
O -3.87957   0.356203  -5.73757    0.283809   0.214103  0.65352  
C -2.69584   0.848483  -3.16331    0.592825   0.318872 -0.700165 
C -1.71271   0.681333  -2.21973   -0.59755    0.754804 -0.0456249
C  2.3174   -0.596467   0.478193   1.81956   -1.24387   2.23414  
C  3.41413  -0.706906   1.32867   -0.580303  -0.728179  0.10006  
H  4.06222  -2.24795    5.20068   -0.628052  -0.313143  0.134206 
H  5.59275  -2.24063    4.43543    0.379422  -0.554072  0.224773 
H  4.34859  -3.19281    3.65101   -0.420028   0.879726  0.0664813
H  4.86236   1.10257    3.78747    0.354332  -1.36783  -0.445207 
H  6.03593  -0.194619   4.24411    0.501023   0.365182  0.448746 
H  5.82589   0.143728   2.57767    0.355447   0.345257 -1.10703  
H  1.86071  -1.15807    4.24329   -0.264367  -0.42384   0.424068 
H -0.105957 -1.2084     2.76537    0.238721   0.318388 -0.0376279
H -0.678413  0.249523   0.401135  -0.303038   1.2186   -0.444585 
H  1.48512   0.742061  -1.73138    0.107444  -0.363325  0.249078 
H  0.851539  1.9802    -3.93106    1.14598    0.417583 -0.263112 
H -0.917551  2.33502   -5.62332    0.279342  -0.126756  0.204723 
H -3.71368   0.580772  -3.00793   -0.444804  -0.347466  0.236193 
H -1.95445   0.315333  -1.22538   -0.0416888 -0.093861 -0.403714 
H  2.53926  -0.441553  -0.537847  -0.0591914  0.16184  -0.847925 
H  4.36799  -0.754975   0.886815   1.11669    0.435103 -0.300126 
36
Energy=-232.534628356 Properties=species:S:1:pos:R:3:forces:R:3
C  0.566256   3.50315    4.49381  -0.151899   -0.210988  -1.05446  
N  1.76271    3.07617    3.77256  -1.12358     1.07597    1.35381  
C  3.05077    3.41986    4.26718   1.0319     -1.14897   -0.383273 
C  1.61714    2.15823    2.79464   0.00937538 -1.70355   -1.82349  
C  0.856112   2.42407    1.63435   0.581163    0.0687444  0.560457 
C  0.735423   1.51859    0.618935 -0.413901   -1.05469   -0.821111 
C  1.36815    0.262354   0.6747    1.48302    -0.684727   0.891173 
C  1.55895   -0.831467  -0.265823 -0.571184    0.941166  -1.76668  
C  0.634319  -0.98414   -1.21222  -0.941059    0.832194  -0.682922 
C  0.57572   -1.70922   -2.46346   0.674659   -1.95756   -0.362499 
C  1.56862   -1.62943   -3.45204  -0.729962    0.135267   0.72428  
C  1.55289   -2.40061   -4.58104   0.65033    -0.195909  -0.768638 
C  0.580562  -3.34865   -4.73688  -1.21753    -0.709968   1.39577  
N  0.564203  -4.32091   -5.76407   1.32827     0.187747  -1.04711  
O -0.482876  -4.54519   -6.3026   -1.22385    -0.40838   -0.22669  
O  1.62085   -4.82451   -6.11417  -0.0955116   0.253018   0.429044 
C -0.43342   -3.49365   -3.75943   0.746598    0.581108  -0.513241 
C -0.412708  -2.70314   -2.63716  -0.398963    0.819906  -0.0960638
C  2.15972   -0.0196522  1.78451  -0.564947    2.23848    1.54665  
C  2.24262    0.901037   2.82556  -0.606733    0.0392916 -0.482811 
H  0.456898   2.91488    5.39386   0.112599    0.24126    0.710515 
H -0.269658   3.19065    3.86932  -0.207307    0.0999771 -0.10024  
H  0.441832   4.59212    4.64361   0.54591    -0.533607   0.131292 
H  3.74701    2.52722    4.45274  -0.937458    1.06715   -0.0902275
H  3.47841    4.03464    3.49147   0.840298    0.266936  -0.338534 
H  2.97985    4.03162    5.1307   -0.121538    0.222944   0.9345   
H  0.480669   3.41795    1.53237  -0.510041    0.314534  -0.0984159
H  0.0987556  1.75233   -0.238058  0.325823   -0.0019791  0.179896 
H  2.52695   -1.34172   -0.310236 -0.614905    0.107533   0.256002 
H -0.275797  -0.373633  -1.13396   0.188565   -0.186343   0.33726  
H  2.33732   -0.92685   -3.32507   0.831288    0.839707   0.131895 
H  2.28705   -2.30768   -5.37692   0.058649    0.101132   0.303423 
H -1.19146   -4.21261   -3.96015  -0.41146    -0.403932   0.144335 
H -1.22726   -2.73836   -1.91855   0.236086   -0.234609  -0.058431 
H  2.6526    -0.934978   1.94201   0.371591   -0.901062  -0.164719 
H  2.67426    0.575261   3.7283    0.825705   -0.0977817  0.849254 
36
Energy=-232.858635091 Properties=species:S:1:pos:R:3:forces:R:3
C -6.9712    0.252817    1.21994   -0.334409   -0.35131    0.987433  
N -6.12022  -0.0809369   0.101255  -2.95919    -0.509201   1.16978   
C -6.74005  -0.511798   -1.10975   -0.269946    0.438965  -0.795066  
C -4.78795   0.0708266   0.204113   2.31065     0.744289  -0.487997  
C -3.93185  -1.01918     0.348641  -0.453785   -0.984474  -0.295417  
C -2.5711   -0.944658    0.357443   0.985366    1.70066   -0.954237  
C -1.94322   0.303986    0.0886478 -0.584547    0.181222  -0.0423813 
C -0.504625  0.505131   -0.0228311 -0.285075    0.155677   0.34453   
C  0.452598 -0.42506     0.0707047  0.149286   -0.99306   -0.237124  
C  1.89006  -0.308294    0.0019346 -0.0173372   0.512053   0.173434  
C  2.51298   0.934419   -0.0519993  1.30441     0.273822  -0.802328  
C  3.90057   1.04771    -0.242368  -1.35093    -0.98107    0.424762  
C  4.68857  -0.100268   -0.260194  -0.426481   -0.0188089 -0.00440568
N  6.10719   0.00393732 -0.411524   0.00127571 -0.656601   0.354076  
O  6.67483   1.06853    -0.309703  -0.382741    0.384354  -0.101408  
O  6.6844   -1.05256    -0.572316   0.371855   -0.303849  -0.215768  
C  4.0792   -1.36709    -0.149677  -0.108545    0.14868    0.233196  
C  2.71394  -1.4445     -0.001361  -0.545698   -0.643745  -0.2433    
C -2.81155   1.42175    -0.062286   0.635335    0.365499   0.521663  
C -4.18511   1.33864     0.0135223 -0.17631    -0.371448   1.0523    
H -6.65306   1.17032     1.75105   -0.0916262  -0.2717    -0.408574  
H -6.85766  -0.586364    1.93439   -0.155277    0.26954    0.272468  
H -8.07617   0.310516    1.0429     1.11924     0.133285  -0.506601  
H -7.72506  -1.03623    -1.10743    0.852315    0.249836   0.739209  
H -6.88072   0.438221   -1.61542   -0.541824    0.136367  -1.09577   
H -6.0385   -1.09321    -1.68763    0.187957   -0.336802  -0.187893  
H -4.33268  -2.02711     0.40026   -0.340271    0.184385   0.186783  
H -1.96701  -1.81908     0.39826    0.202881   -0.449436   0.301844  
H -0.152641  1.51395    -0.122025  -0.298448    0.489272  -0.063875  
H  0.157312 -1.45468     0.0959461 -0.285435   -0.483655   0.220614  
H  1.92368   1.82809    -0.129162  -0.0715574   0.174473   0.218581  
H  4.33167   2.001      -0.365597   0.498462    0.759652  -0.0489416 
H  4.62581  -2.3045     -0.131928   0.257793    0.442043  -0.123647  
H  2.22165  -2.43356     0.0317323  0.417602    0.605192   0.0752196 
H -2.37939   2.43032    -0.15052   -0.0404583  -0.593956  -0.169886  
H -4.8221    2.22903     0.100715   0.425459   -0.400151  -0.491278  
36
Energy=-231.799886521 Properties=species:S:1:pos:R:3:forces:R:3
C -6.45588   -1.3366     -1.89498    -1.6011      0.237367   0.545377 
N -5.712     -0.0976963  -1.97884    -2.3454     -2.69928   -0.763506 
C -6.34569    1.07438    -2.49038    -0.00955437  0.818736   0.419667 
C -4.43568   -0.108199   -1.55523     2.54069     0.949849   1.10121  
C -3.3647    -0.147293   -2.44596    -0.505093    0.228646  -0.75076  
C -2.05221   -0.0589924  -2.08984     1.57452     1.10295    2.47817  
C -1.71844    0.20682    -0.732065   -1.33421    -0.0164019  2.08157  
C -0.526481   0.504995    0.165392    1.0895     -0.501233  -2.50169  
C  0.207195  -0.342853    0.895566   -0.575333   -0.340025  -0.727928 
C  1.54418   -0.168331    1.41463     0.114529    0.606617   0.828469 
C  2.46172    0.73097     0.881104    1.10064    -0.414881  -0.0752972
C  3.78871    0.778878    1.34077    -1.29411    -0.732101   0.407829 
C  4.16835   -0.00207731  2.42938    -1.20796    -0.0350475  0.84481  
N  5.48632    0.0922551   2.98025     0.699152   -0.614338  -0.387986 
O  5.70703    0.257143    4.15925    -0.732948    0.0682046 -0.132986 
O  6.35608   -0.0976844   2.15403     0.490657    0.249402  -0.269697 
C  3.23446   -0.878564    3.01929    -0.0267077   0.451474   0.0865811
C  1.95322   -0.928231    2.52143    -0.518072   -0.766736  -0.165164 
C -2.80757    0.250329    0.183403   -0.138028   -0.659016   0.134086 
C -4.12404    0.0770992  -0.185695   -0.299404   -0.92519   -0.546072 
H -6.54085   -1.90624    -2.84018     0.344347    0.172432   0.190057 
H -7.47308   -0.974106   -1.64707    -0.0542327  -0.582643  -0.15445  
H -6.21498   -2.05422    -1.06877     0.462761    0.851301  -0.68866  
H -7.39997    1.07148    -2.85612     0.958692   -0.811942   0.348506 
H -6.30592    1.72642    -1.62361    -0.376233    1.02894    0.0596637
H -5.71433    1.50101    -3.25428     0.0986843   0.324048  -0.560106 
H -3.54394   -0.189288   -3.51618    -0.292926   -0.22114    0.127974 
H -1.27971   -0.021561   -2.81993     0.425333   -0.24124   -0.424337 
H -0.0802706  1.46619    -0.00329994 -0.0809243   0.608673  -0.0461056
H -0.157646  -1.34113     1.03079    -0.307663   -0.439745   0.145659 
H  2.22211    1.27761    -0.0108851  -0.137271    0.260985  -0.0440006
H  4.48254    1.40876     0.859464    0.637165    0.564477  -0.293935 
H  3.44682   -1.50077     3.88276     0.382385    0.255819  -0.197688 
H  1.22977   -1.65054     2.94166     0.5173      0.517774  -0.163876 
H -2.60083    0.331089    1.2616     -0.0102835   0.16337   -0.601452 
H -4.9217    -0.0909334   0.550281    0.411094    0.539885  -0.303922 
36
Energy=-231.415657194 Properties=species:S:1:pos:R:3:forces:R:3
C -4.51829   -3.51361     3.26117   0.739594  -1.51969   -0.218195  
N -3.67485   -2.36802     3.53017  -3.29813   -1.29602    1.02818   
C -3.37889   -2.03782     4.88656   0.738626  -0.156118   0.451355  
C -3.21812   -1.63452     2.49967   1.61628    1.52186   -1.61141   
C -3.79584   -0.415347    2.15072  -0.518127   0.173476   0.625391  
C -3.32224    0.422947    1.18623   2.73709    0.577461  -1.28549   
C -2.08742    0.117977    0.547635  2.96526   -1.9582     0.0174477 
C -0.955805   0.769967   -0.286696 -3.24608    1.65933   -0.0011373 
C -0.125504   0.386503   -1.26334  -1.22121   -0.669121   0.529098  
C  0.533526   1.21452    -2.24875   0.905799   0.61304    0.226846  
C -0.0439858  2.32432    -2.8571    0.127452  -0.0209414 -0.960364  
C  0.604562   3.00392    -3.9021    0.485763  -1.06929    1.17108   
C  1.89943    2.6386     -4.2612   -0.212159  -0.117776   1.0892    
N  2.59364    3.37145    -5.27519   0.743083  -0.303802  -0.683671  
O  2.93772    4.52269    -5.12626  -0.536859  -0.120587   0.448013  
O  2.86004    2.71266    -6.26019   0.0457835 -0.105662  -0.289345  
C  2.52243    1.5509     -3.61531  -0.0561368  0.340802  -0.074292  
C  1.84548    0.883307   -2.62134  -0.0620052 -0.847866   0.0844856 
C -1.49021   -1.12495     0.900681 -0.51087   -0.799525  -0.271758  
C -2.02887   -1.99802     1.82097  -1.07382   -0.478834  -0.250954  
H -5.1475    -3.81822     4.11932   0.308125   0.517653  -0.391701  
H -3.7673    -4.31488     3.11442  -0.530922  -0.640118  -0.0133057 
H -5.1427    -3.55373     2.33158   0.482049   0.850982   0.756198  
H -4.01091   -2.40383     5.73028  -0.0371983  0.115115  -1.18695   
H -2.39811   -2.48919     4.99778   0.653277  -0.0111574  0.999136  
H -3.26318   -0.968956    4.97766  -0.0594261  0.47599    0.174571  
H -4.65159   -0.0372415   2.70208  -0.0893865 -0.384827  -0.00959014
H -3.76277    1.3753      1.01258  -0.437769   0.439329  -0.226047  
H -1.08072    1.83078    -0.184047  0.250632   0.811371   0.0068683 
H -0.0228657 -0.662075   -1.45803   0.229148  -0.515136  -0.100126  
H -1.07011    2.57101    -2.66194  -0.15426    0.130224   0.239488  
H  0.105856   3.78636    -4.40098  -0.33755    0.719249  -0.39975   
H  3.53537    1.22083    -3.82227  -0.190703   0.346671  -0.300789  
H  2.30367   -0.00359589 -2.14683  -0.183718   0.68312   -0.295834  
H -0.600321  -1.46912     0.351666 -0.437803   0.337523   0.519453  
H -1.67103   -3.03079     1.92814   0.166177   0.701478   0.203902  
36
Energy=-232.712769239 Properties=species:S:1:pos:R:3:forces:R:3
C -7.09007  -0.31035    0.333072  -0.0881167 -0.403168    0.973834 
N -6.05558  -0.521279  -0.653094  -2.06803   -0.768243   -0.436357 
C -6.38602  -0.933375  -1.98132   -1.3695    -0.429004    0.157494 
C -4.77039  -0.258855  -0.356504   2.58585    1.22011     0.215755 
C -3.8484   -1.27533   -0.114354  -0.384469  -0.965779   -0.33766  
C -2.51488  -1.0841     0.09158    1.01433    1.84363    -0.747547 
C -1.97065   0.222579  -0.0567336 -0.702427   0.252048    0.130616 
C -0.559415  0.566671   0.0567732 -0.195344   0.00506788  0.2678   
C  0.446228 -0.266894   0.34683    0.715691  -1.31846    -1.06314  
C  1.89162  -0.0781029  0.298465  -0.421861   1.0759      0.574604 
C  2.8053   -1.12545    0.357954   0.803198   0.0712148   0.792699 
C  4.16539  -0.89334    0.623989  -1.43226    0.747165   -0.448579 
C  4.63544   0.414353   0.713918  -0.574069   0.110307    0.247845 
N  6.02072   0.679146   0.953714   0.108456   0.221364   -0.587442 
O  6.74063  -0.164303   1.43976   -0.294718  -0.352706    0.193503 
O  6.41936   1.75642    0.559046   0.113698   0.406541    0.109641 
C  3.73153   1.49054    0.599298  -0.023824  -0.112934   -0.456682 
C  2.40004   1.22777    0.375646  -0.34606    0.607041    0.149757 
C -2.90629   1.26586   -0.30637    0.547878   0.394315    0.564929 
C -4.26363   1.06205   -0.430623  -0.270671  -0.487298    0.935655 
H -7.09824   0.722832   0.73004   -0.0354205 -0.249574   -0.299912 
H -6.82758  -0.976221   1.17881   -0.207846   0.271008    0.121666 
H -8.14163  -0.6        0.0762544  1.10827    0.352781   -0.398355 
H -6.03049  -1.90261   -2.40494    0.26893    0.516502    0.750679 
H -7.4598   -1.01435   -1.84545   -0.416617  -0.313061   -0.910503 
H -6.20195  -0.151315  -2.7015     0.320841   0.322393   -0.442114 
H -4.15986  -2.31525   -0.142997  -0.379756   0.155278    0.149625 
H -1.84616  -1.90406    0.199622   0.202996  -0.445488    0.300223 
H -0.282894  1.59884   -0.0413139 -0.362567   0.44255    -0.217559 
H  0.238954 -1.3175     0.38182   -0.380772  -0.520715    0.288751 
H  2.45825  -2.1408     0.380183  -0.100258  -0.2337     -0.207033 
H  4.81711  -1.71158    0.748672   0.649974  -0.620147    0.061542 
H  4.02336   2.53524    0.634992   0.377467  -0.357139    0.157021 
H  1.67575   2.06185    0.33831    0.667589  -0.50437     0.0154807
H -2.55884   2.31038   -0.309436   0.0425431 -0.583053   -0.168993 
H -4.9843    1.89065   -0.416395   0.526869  -0.350378   -0.437242 
36
Energy=-231.839000694 Properties=species:S:1:pos:R:3:forces:R:3
C  3.27384  -4.0016     0.302481  -0.930728  -1.4638     -0.0706899
N  2.70196  -2.93938   -0.497471   1.90194   -1.93187     0.0509454
C  3.24741  -2.66498   -1.79221    0.950988   1.28842     0.124843 
C  1.62243  -2.27281   -0.0515541 -2.73228    1.16997     0.257571 
C  1.724    -1.00706    0.52244    1.04483    0.0327876   0.0388103
C  0.665554 -0.236902   0.901665  -2.36189   -0.260953   -0.858734 
C -0.654484 -0.676      0.601188   0.818476  -0.012064   -2.3564   
C -1.84434   0.234325   0.54488   -0.0400116 -0.0716328   1.69143  
C -2.37948   1.19418   -0.218388   1.05673   -0.658807   -1.09286  
C -3.54503   2.03067   -0.0515006 -0.411573   0.00403907  0.833606 
C -4.00083   2.34072    1.22576   -1.55461    0.0705315   0.226106 
C -5.20712   3.03415    1.42195    1.03877   -0.302659   -1.05214  
C -5.90469   3.52611    0.321741   0.444083   0.0347755  -1.51053  
N -7.09506   4.30972    0.461382  -0.300523  -0.751926    0.920469 
O -7.7926    4.62589   -0.476384   0.590753  -0.0677049  -0.372638 
O -7.38904   4.52487    1.62004   -0.354182   0.551385    0.514668 
C -5.42642   3.26968   -0.979749   0.378708   0.0790193   0.175098 
C -4.26144   2.55578   -1.13814    0.489537  -0.626712   -0.71832  
C -0.766017 -1.96729    0.0127151 -0.834034   0.203604    0.709512 
C  0.315751 -2.76614   -0.288858   0.693838  -0.122435    1.07968  
H  4.16726  -4.46301   -0.160146  -0.451284   0.555263    0.207424 
H  2.47142  -4.76528    0.280553   0.424964  -0.582939    0.388066 
H  3.47667  -3.85277    1.39442   -0.0746295  0.748901   -0.975058 
H  2.6608   -2.55821   -2.73548   -0.386831  -0.518039    1.07728  
H  3.66475  -1.69059   -1.55892    0.715735   0.812946   -1.21695  
H  4.06832  -3.34259   -1.96864    0.109959  -0.219829   -0.21853  
H  2.69505  -0.535127   0.639117   0.124004  -0.385449    0.0827067
H  0.801212  0.752339   1.26798    0.1108     0.462019    0.336255 
H -2.33656   0.0705575  1.48421   -0.707992   0.0595185   0.657818 
H -1.97325   1.34756   -1.19788    0.579329  -0.0141124  -0.533537 
H -3.53242   1.90036    2.08516    0.24871    0.111663    0.153259 
H -5.56979   3.17864    2.40042   -0.367185   0.253293    0.782277 
H -5.89979   3.63789   -1.88427   -0.258325   0.0548232   0.451088 
H -3.90743   2.30336   -2.15434   -0.232662   0.270606    0.618178 
H -1.76425  -2.4089    -0.129731   0.379131   0.502759   -0.112491 
H  0.206189 -3.82805   -0.546724  -0.102543   0.724601   -0.288219 
36
Energy=-231.775067695 Properties=species:S:1:pos:R:3:forces:R:3
C  0.765825  5.03953  -2.50416   -1.1345     0.5761     0.681178 
N  1.16832   3.91602  -1.68623    0.483489   2.52257   -0.531775 
C  2.50699   3.86405  -1.18128    1.14004   -0.793721  -1.16147  
C  0.278831  2.97165  -1.33195   -1.81248   -1.80786    1.51056  
C  0.229237  1.73198  -1.96653    0.79678    0.144046  -0.745107 
C -0.575646  0.697672 -1.59285   -0.833976  -0.121471   2.25044  
C -1.35132   0.816535 -0.405508   1.72968    0.313923  -0.0285389
C -2.00192  -0.346387  0.222111  -1.14932   -0.362463  -0.246855 
C -1.64998  -1.61758   0.44683    1.64028    1.12553   -0.0457346
C -2.29756  -2.77776   1.0284    -1.61917   -0.319633   0.336503 
C -3.00821  -3.62681   0.186167  -1.01341   -0.311029   0.56247  
C -3.84628  -4.6309    0.69991    1.03537    0.748352   0.72305  
C -3.88026  -4.86307   2.07251    0.463529   1.21802    0.240675 
N -4.69108  -5.89417   2.64485   -0.297299  -1.09998   -0.356509 
O -5.89796  -5.80037   2.66852    0.156553   0.504841  -0.0516044
O -4.08759  -6.88931   2.99226    0.174007   0.0998752  0.285061 
C -3.12155  -4.04781   2.93743    0.172507  -0.473558  -0.363539 
C -2.33971  -3.04939   2.4047     0.488919   1.04845    0.0436336
C -1.304     2.07946   0.249432  -1.15059   -0.546601   0.0690528
C -0.544631  3.14157  -0.191722  -0.295001   0.125362  -1.14951  
H  1.36948   5.94513  -2.30265   -0.131797  -0.579704  -0.111052 
H -0.260416  5.25233  -2.14485    0.113917   0.373023  -0.324937 
H  0.647783  4.93144  -3.61322    0.617782  -0.531437   0.67601  
H  2.81456   3.39823  -0.215005  -1.21473    0.37129   -0.470074 
H  2.91938   3.25513  -1.97952    1.71957   -0.398275   0.109376 
H  2.95093   4.845    -1.2507     0.132646   0.332575   0.196336 
H  0.907057  1.50836  -2.78495   -0.046949   0.418913  -0.100462 
H -0.518588 -0.251179 -2.06995   -0.0992521 -0.423804  -0.38979  
H -3.03135  -0.116155  0.418885  -0.65035    0.103136   0.362664 
H -0.61787  -1.88392   0.338401   0.871215   0.135838  -0.508828 
H -3.06872  -3.4148   -0.864198   0.173931  -0.0338719 -0.230094 
H -4.43778  -5.20121   0.0406066 -0.491777  -0.557908  -0.509559 
H -3.07737  -4.18027   4.01369   -0.331011  -0.228953  -0.255665 
H -1.78391  -2.37094   3.07737   -0.35742   -0.502783  -0.39696  
H -1.9751    2.26895   1.1012     0.418354  -0.369661  -0.256045 
H -0.676982  4.15912   0.199724   0.300468  -0.699124   0.187111 
36
Energy=-232.055847241 Properties=species:S:1:pos:R:3:forces:R:3
C -6.47515  -2.09748    0.931388  -1.42731   -0.0895983  0.674442  
N -6.01565  -0.73565    0.765255  -2.50193   -2.98536    0.634835  
C -6.94638   0.340131   0.887933   0.492499   1.00142    0.203799  
C -4.7017   -0.549895   0.547159   2.68739    1.24537    0.179909  
C -4.20049  -0.251599  -0.718432  -0.908167   0.263448  -0.430157  
C -2.89868   0.0465263 -0.989906   2.23954    0.787901   1.63404   
C -1.97938   0.183739   0.0878881 -0.56446   -0.781871   1.76035   
C -0.529368  0.486044   0.22394    0.313257   0.370508  -1.97046   
C  0.44947  -0.184578  -0.394465  -0.464373  -0.225615  -1.51274   
C  1.82886   0.125886  -0.744379   0.468302   0.686439   1.28055   
C  2.79847  -0.871402  -0.720912   1.07736    0.234525   0.494569  
C  4.16805  -0.558743  -0.752297  -1.53331    0.617335  -0.541487  
C  4.56807   0.763343  -0.92884   -0.619703  -0.251336  -0.263636  
N  5.95987   1.08169   -1.01863    0.0922741  0.840393   0.0199107 
O  6.7364    0.389357  -1.63798   -0.425453  -0.490573   0.0997994 
O  6.27085   2.12677   -0.483551   0.207385   0.309017   0.189279  
C  3.59618   1.78165   -1.01163    0.164302  -0.225266  -0.288328  
C  2.26428   1.44564   -0.940388  -0.74195    0.444223   0.397059  
C -2.48481  -0.117301   1.38406    0.219238  -0.386727   0.0415489 
C -3.78708  -0.496827   1.62778   -0.301435  -0.854282  -0.549929  
H -6.45955  -2.7251     0.0198173  0.2976     0.347306   0.201513  
H -7.53934  -1.96048    1.2076     0.285776  -0.463895  -0.193529  
H -6.04947  -2.69327    1.77959    0.247789   0.608793  -0.608079  
H -7.92662   0.243823   1.41246    0.996272  -0.734924  -0.367613  
H -6.35272   1.0605     1.4417    -0.31031    0.856507   0.248233  
H -7.11842   0.742076  -0.0984806 -0.513333   0.442184  -0.515451  
H -4.87067  -0.180515  -1.56994   -0.188295  -0.276691   0.205049  
H -2.58683   0.33744   -1.96423    0.19298   -0.0859588 -0.597909  
H -0.22182   1.38386    0.724726  -0.339208   0.2796     0.494026  
H  0.185375 -1.04711   -0.972601  -0.552018  -0.74442    0.00561562
H  2.52239  -1.88424   -0.497722  -0.138608  -0.23597   -0.108012  
H  4.87903  -1.32882   -0.646071   0.675152  -0.591864   0.0131026 
H  3.82698   2.82992   -1.17188    0.401758  -0.315387   0.101091  
H  1.49723   2.24139   -0.949947   0.569483  -0.495904  -0.0857673 
H -1.79114  -0.146396   2.23832   -0.260145   0.249147  -0.504284  
H -4.10364  -0.920275   2.5904     0.161644   0.651519  -0.341337  
36
Energy=-231.997595495 Properties=species:S:1:pos:R:3:forces:R:3
C  0.435783    5.68854  -0.211627   1.2223     1.04085     0.393528 
N  0.938385    4.34939  -0.429962   0.407218   3.30091     0.586417 
C  2.33137     4.1528   -0.681394  -0.0407102 -1.08319    -0.361809 
C  0.064999    3.33437  -0.305588  -1.19724   -2.71441     0.917876 
C -0.471126    2.68433  -1.41551    0.414544   0.64363    -0.728546 
C -1.27943     1.58847  -1.36081   -0.195625  -1.60424     1.9806   
C -1.52244     0.968096 -0.103161   2.53701   -0.242823    0.12882  
C -1.98409    -0.451158  0.0592384 -1.57562    0.329609   -0.464256 
C -1.53428    -1.70858  -0.023481   1.61575    1.1013      0.217639 
C -2.15903    -3.00403   0.124494  -1.23599   -0.165959    0.0483984
C -3.33924    -3.26406  -0.564529  -1.06954   -0.780799    0.781858 
C -4.07643    -4.43763  -0.332603   1.3823     0.492325    0.191394 
C -3.56256    -5.41699   0.513498   1.38234    0.00403367  0.711314 
N -4.22708    -6.66702   0.728854  -1.1195     0.568297   -0.0863747
O -3.9466     -7.41473   1.6389     0.636223   0.31593    -0.0844561
O -5.16787    -6.84229  -0.0190662 -0.37396   -0.536084   -0.380628 
C -2.33841    -5.19413   1.17695    0.0899583  0.155494   -0.390099 
C -1.65974    -4.01829   0.956202   0.766049   0.703452    0.429946 
C -0.976064    1.62533   1.03512   -0.999922  -0.415531    0.21559  
C -0.227973    2.78066   0.965104  -0.769798   0.879637   -0.615761 
H -0.196323    6.10288  -1.02026    0.0665805 -0.48251     0.217805 
H  1.36489     6.29175  -0.190582  -0.511888   0.161327   -0.0735519
H -0.0543293   5.91123   0.771139   0.0889742 -0.659792   -0.619335 
H  3.15218     4.51552  -0.0180818 -1.09958    0.17771     0.0811598
H  2.36947     3.06811  -0.679395   0.6852    -0.337077   -0.131179 
H  2.52472     4.48855  -1.6884     0.575221   0.275143   -0.527657 
H -0.203366    3.0026   -2.41864    0.0161526  0.367414    0.180422 
H -1.60048     1.09022  -2.24391   -0.27979   -0.148665   -0.488878 
H -3.04133    -0.353879  0.21488   -0.93168   -0.347551    0.219045 
H -0.477197   -1.86395  -0.103347   0.822786   0.271305   -0.178977 
H -3.79989    -2.49274  -1.15167    0.0666588  0.110642   -0.275004 
H -5.00926    -4.56672  -0.804804  -0.768753  -0.255989   -0.399068 
H -1.86243    -5.91656   1.83221   -0.486788  -0.0915904  -0.1534   
H -0.727317   -3.81117   1.51242   -0.558233  -0.221424   -0.386939 
H -1.23261     1.2603    2.04145    0.243356  -0.152922   -0.577882 
H  0.00771523  3.38091   1.8541     0.196017  -0.65844    -0.37801  
36
Energy=-231.928945278 Properties=species:S:1:pos:R:3:forces:R:3
C -6.76419   0.811441   1.28959   -0.458228  -1.18381    0.334455 
N -5.92368   1.34516    0.242832  -3.84122    0.401397   1.86018  
C -6.4861    2.37413   -0.57155    0.830092   0.83142   -0.659212 
C -4.65019   0.929184   0.12556    2.65636    0.114415  -0.189689 
C -4.25036   0.0586112 -0.886444  -0.908546   0.152603  -0.550566 
C -2.96323  -0.321809  -1.12277    2.73459    1.10616    0.77384  
C -1.91336   0.281371  -0.374738  -0.359886   1.18631    1.8871   
C -0.412659  0.240895  -0.285568  -0.0883662 -1.48004   -1.75785  
C  0.32278  -0.752533   0.226792  -0.527274  -1.51977   -0.471496 
C  1.68421  -1.21062   -0.0231826  0.480036   1.49981    0.221634 
C  2.31544  -2.11839    0.821086   1.0745     0.211437   0.334947 
C  3.70567  -2.31658    0.77127   -1.29102    0.600418  -0.860462 
C  4.45577  -1.68442   -0.217069  -0.461317   0.465686   0.0686441
N  5.86804  -1.89331   -0.30891    0.0144525 -0.326163  -0.55045  
O  6.4961   -2.32486    0.631956  -0.305137   0.0587431  0.387441 
O  6.3527   -1.69041   -1.40396    0.223066   0.262165  -0.232264 
C  3.82245  -0.80385   -1.11811   -0.155206  -0.439754  -0.173871 
C  2.46528  -0.603512  -1.01872   -0.315137   0.692084  -0.298977 
C -2.3141    1.17354    0.659484  -0.0372352 -0.316318   0.391057 
C -3.62838   1.48282    0.935788  -0.647439  -0.85414    0.243987 
H -6.24871   0.741019   2.26654   -0.137777   0.189946  -0.330022 
H -6.99935  -0.224928   0.976224  -0.120218  -0.0858608  0.4271   
H -7.76897   1.28024    1.45165    1.18909    0.161864  -0.411701 
H -7.40916   2.93579   -0.292682   0.734272  -1.04677    0.413175 
H -5.66808   3.08713   -0.593797  -0.0282293  0.922357  -0.545617 
H -6.60771   1.97929   -1.56828   -0.388837   0.0565809 -0.744605 
H -4.97538  -0.321047  -1.60021   -0.218355   0.0183248  0.316556 
H -2.70829  -0.932358  -1.95549    0.0750898 -0.543612  -0.319077 
H  0.134343  0.965846  -0.857135  -0.146488   0.619771  -0.161417 
H -0.183677 -1.54343    0.742475  -0.653713  -0.197963   0.49938  
H  1.7787   -2.54945    1.64447   -0.204434  -0.224144   0.0627398
H  4.16629  -2.94522    1.4801     0.487418  -0.55434    0.519199 
H  4.33304  -0.292791  -1.92801    0.311395  -0.238116   0.367465 
H  1.96883   0.125398  -1.685      0.440922  -0.548621   0.365614 
H -1.55445   1.57489    1.34769   -0.254897  -0.112867  -0.545747 
H -3.92702   2.00288    1.85585    0.297681   0.120802  -0.671484 
36
Energy=-232.426121265 Properties=species:S:1:pos:R:3:forces:R:3
C  0.678806   -2.20421    5.12615   1.50178     0.325054    0.664985 
N -0.0187676  -1.02738    4.65203  -0.869495   -1.09402     0.915081 
C -0.546726   -0.0378901  5.53857   0.122322   -1.0244      1.30697  
C -0.175337   -0.858126   3.32712  -0.00667943  1.03026    -2.91392  
C -1.38012    -1.14037    2.68621  -0.768884   -0.155222    0.650119 
C -1.63742    -0.89764    1.37011   1.18633     1.55288    -1.12373  
C -0.6699     -0.203049   0.590976  0.208734   -0.0603105   0.805385 
C -0.871871    0.210303  -0.791504  0.146263   -0.454386   -0.411811 
C -1.98834     0.112703  -1.52243  -1.13233    -0.00360053  0.786062 
C -2.31741     0.451404  -2.88879   0.7982      0.204397   -0.728636 
C -1.45917     0.0509123 -3.90777   0.282958    1.07438    -1.10751  
C -1.64148     0.489552  -5.23021  -0.765567    0.0151982   1.25515  
C -2.76626     1.24297   -5.5563   -1.16675    -0.392015    0.839426 
N -3.03447     1.62881   -6.90866   0.600363    0.797416   -0.172727 
O -4.14087     1.61647   -7.40025  -0.0610623  -0.338806    0.656196 
O -2.0507      2.05588   -7.47875   0.40142    -0.0510651  -0.572104 
C -3.67759     1.61046   -4.54496  -0.00157822 -0.538356   -0.074874 
C -3.45015     1.1955    -3.25345  -0.19436     0.239978    1.04769  
C  0.562633    0.0905978  1.23967   0.222074   -0.248586   -0.953668 
C  0.833716   -0.236874   2.55063  -0.205328   -1.0731      0.100552 
H  0.298591   -2.6028     6.08619  -0.149522    0.201323   -0.549337 
H  1.68951    -1.79687    5.32642   0.291424   -0.66388     0.378243 
H  0.865817   -3.06519    4.43379  -0.885826    1.04879     0.169737 
H -1.63512     0.205582   5.57599   0.533921   -0.478373   -0.640356 
H -0.293941   -0.533173   6.47067  -0.28639     0.56877     0.848737 
H  0.0136265   0.882926   5.49092   0.168755    0.521158   -0.22321  
H -2.22351    -1.52617    3.2511    0.309958   -0.201622    0.246515 
H -2.60056    -1.06684    0.951862 -0.422702   -0.351943   -0.191788 
H -0.00834763  0.562915  -1.32202   0.512586    0.209789    0.0591453
H -2.89663    -0.162398  -1.02515  -0.421115   -0.264448    0.596511 
H -0.541671   -0.452934  -3.6707    0.0413016  -0.313653    0.0709664
H -0.926986    0.24028   -5.96312   0.496833   -0.232143   -0.732339 
H -4.58709     2.17521   -4.72293   0.329797   -0.0492527  -0.376995 
H -4.12892     1.52339   -2.44508   0.367894   -0.221557   -0.573686 
H  1.39092     0.516629   0.652972 -0.580402   -0.0119675   0.166754 
H  1.84833    -0.190449   2.96842  -0.604913    0.433304   -0.217534 
36
Energy=-233.823172926 Properties=species:S:1:pos:R:3:forces:R:3
C  6.49918   1.02667    -2.027    -0.101829   -0.254886   -0.304036  
N  5.3208    0.463826   -2.65803   0.985942   -0.085753   -1.00439   
C  5.34736   0.289723   -4.1083    0.417513   -0.454124    0.432284  
C  4.19334   0.22758    -1.94034  -1.10164    -0.13976     0.541665  
C  3.7495    1.15082    -0.966239 -0.0389422  -0.225911   -0.133864  
C  2.57919   0.927067   -0.273062  0.149884    0.840726    0.408252  
C  1.81099  -0.213313   -0.451678 -0.13948    -0.46772    -0.385228  
C  0.590905 -0.489132    0.253144 -0.369458    0.670997    0.428367  
C -0.13349   0.344784    1.04953   0.868137   -0.0282467  -0.581698  
C -1.33659   0.00232369  1.7449   -0.30487     0.553763    0.464249  
C -2.02807  -1.21144     1.60381   0.111274    0.0728738  -0.213323  
C -3.19811  -1.40382     2.2966    0.00398566 -0.23002    -0.0941523 
C -3.72286  -0.427766    3.13507  -0.0553023   0.0927722   0.0672678 
N -4.92896  -0.687706    3.84699  -0.723305    0.371735    0.191038  
O -5.42269  -1.80363     3.77835   0.275794    0.223519   -0.00391979
O -5.44255   0.237464    4.47534   0.466594   -0.498197   -0.333268  
C -3.07398   0.798358    3.27785   0.465143   -0.190587   -0.243741  
C -1.88023   0.989203    2.62031   0.180148   -0.512818   -0.357821  
C  2.27469  -1.15929    -1.39285  -0.130975    0.112644    0.266188  
C  3.40382  -0.941985   -2.13761   0.555255    0.487124    0.32795   
H  7.29062   0.25603    -1.98095  -0.15191     0.253392   -0.0824699 
H  6.20015   1.27217    -1.02024   0.314479    0.176316    0.294405  
H  6.91256   1.917      -2.53336  -0.352786   -0.318156    0.0634363 
H  6.24194  -0.273104   -4.49162  -0.637198    0.504819    0.564744  
H  4.45419  -0.236646   -4.42542  -0.0567135  -0.104103    0.00685291
H  5.31698   1.27893    -4.55512   0.211332    0.194842   -0.286091  
H  4.31782   2.06241    -0.786828 -0.229984   -0.253963   -0.0441347 
H  2.23062   1.67818     0.44216   0.256282   -0.239836   -0.256979  
H  0.193845 -1.46657     0.106349 -0.076005   -0.626632   -0.121203  
H  0.220035  1.37196     1.15221  -0.163122   -0.272225    0.175522  
H -1.67469  -1.99547     0.928111 -0.116423    0.396098    0.33018   
H -3.74481  -2.31784     2.17497  -0.158925   -0.283395    0.0614568 
H -3.49993   1.56561     3.88864  -0.122545    0.161596    0.2812    
H -1.2987    1.88929     2.77065  -0.220948    0.0350522  -0.063431  
H  1.70896  -2.07808    -1.485     0.130119    0.00911843 -0.178038  
H  3.79443  -1.71596    -2.77821  -0.13952     0.0289428  -0.217265  
36
Energy=-233.116468169 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76305   1.07257   -1.7403    -0.391709  -0.384939    0.196955 
N  5.68747   1.73039   -1.02271    0.40015    1.44133    -0.664962 
C  5.95457   3.0541    -0.465229  -0.144716  -0.12902    -0.77469  
C  4.50783   1.09885   -0.795437  -1.16801   -0.607772    0.27104  
C  4.47835  -0.258914  -0.403216  -0.0323063  0.359195   -0.261351 
C  3.27933  -0.881593  -0.129689  -0.243612  -1.02293     0.233751 
C  2.05671  -0.242002  -0.266097  -1.23762    2.54794     0.487534 
C  0.71028  -0.639588   0.133679  -0.0108883 -1.35953    -0.505692 
C -0.480928 -0.0354956  0.399184   1.97308    0.380362   -1.02563  
C -1.72964  -0.709089   0.602669  -0.795202   0.145834    0.95981  
C -2.10959  -1.95049    0.0680214  0.501204   0.387573   -0.0897083
C -3.34167  -2.46962    0.381798  -0.39324   -0.0999987  -0.0990063
C -4.22961  -1.79904    1.21423    0.271134   0.430251   -0.0786012
N -5.49615  -2.37422    1.52179   -1.18852   -0.917122   -0.169418 
O -5.76688  -2.59853    2.69232    0.286193   0.445549   -0.457638 
O -6.24415  -2.66903    0.590063   0.7988     0.303549    0.577178 
C -3.89314  -0.552604   1.7415     0.411391  -0.33509    -0.0686964
C -2.64614  -0.0392854  1.46709    0.446233  -0.371321   -0.571282 
C  2.0798    1.10208   -0.700365   0.497812   0.152722   -0.0420912
C  3.25609   1.76653   -0.927673   0.63348   -0.385443   -0.335869 
H  6.34528   0.270496  -2.37633    0.145409   0.418306    0.252295 
H  7.36415   0.619906  -0.96763    0.902675  -0.392966   -0.0124409
H  7.38381   1.72939   -2.3753    -0.53221   -0.00230181  0.460291 
H  6.07244   3.86613   -1.23379   -0.0286036 -0.754909    0.449148 
H  5.15061   3.33597    0.205277  -0.162356  -0.0142907  -0.0238137
H  6.86032   2.97653    0.128654   0.298782   0.176016    0.012375 
H  5.41167  -0.807112  -0.282553  -0.314601   0.159333   -0.0652105
H  3.28387  -1.9191     0.217842   0.0599594  0.298156   -0.0785401
H  0.701686 -1.70381    0.0895085 -0.466208  -1.07222     0.430035 
H -0.505702  1.05514    0.376237  -0.149715  -0.239127    0.365983 
H -1.46076  -2.49901   -0.620654  -0.18299    0.314098    0.356787 
H -3.64906  -3.40494   -0.042235  -0.0812674 -0.310561   -0.0744587
H -4.59304  -0.0166313  2.34652   -0.187888   0.108608    0.282397 
H -2.30922   0.881446   1.92499   -0.20698    0.0132429  -0.123502 
H  1.1228    1.58033   -0.868131   0.271407   0.143452   -0.0165588
H  3.25186   2.75792   -1.3509     0.020937   0.174017    0.203582 
36
Energy=-232.642348955 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86277   0.749614  1.07176   -0.496989   0.0791074   0.134443 
N  6.11048   0.217987 -0.0487779  1.80585   -0.539023   -0.758476 
C  6.82615   0.013216 -1.30617   -0.304019  -0.0560858   0.303752 
C  4.767     0.040952  0.0270567 -1.46214    0.0188182  -0.0191016
C  3.94306   1.01255   0.639726   0.281975  -0.312216   -0.101614 
C  2.57482   0.848275  0.672931  -0.232986   0.780523    0.245072 
C  1.94433  -0.275945  0.161941   0.513834   0.150323   -0.598077 
C  0.517068 -0.444044  0.130367  -1.81318    0.52425    -0.0309462
C -0.47835   0.458215 -0.0920445  0.703894   2.87039    -1.01435  
C -1.94837   0.490196 -0.217251   0.620745  -3.3905      1.1263   
C -2.95941   1.45516  -0.3511     1.39556    0.22514     0.0814354
C -4.27357   1.07324  -0.236662  -0.237289  -0.177977   -0.183574 
C -4.63507  -0.245345  0.0117417  0.314853   0.111854    0.220862 
N -6.01454  -0.583846  0.121885  -1.22376   -0.377346   -0.37311  
O -6.39815  -1.22803   1.08709    0.492808   0.25038    -0.354211 
O -6.75702  -0.246813 -0.799886   0.686798   0.0589195   0.6757   
C -3.65464  -1.22358   0.174873   0.120252   0.225947   -0.0943262
C -2.33554  -0.86185   0.0233571 -1.10269    0.349214   -0.253382 
C  2.76843  -1.26956  -0.411859  -0.458323   0.078377    0.338555 
C  4.12583  -1.11253  -0.510085   0.378396   0.56517     0.641469 
H  6.54162   0.25002   2.00431    0.124017   0.145754   -0.358441 
H  6.578     1.7886    1.12336    0.433442   0.713114    0.521739 
H  7.96015   0.655242  0.989186  -0.697146  -0.0807747  -0.309166 
H  6.89792   0.914799 -1.97398   -0.271005  -0.522023    0.696682 
H  7.83198  -0.323318 -1.08159    0.228535   0.0184415  -0.0107899
H  6.32369  -0.793506 -1.83136    0.0124464  0.118906   -0.34767  
H  4.38927   1.9139    1.05763   -0.166483  -0.316477   -0.0820553
H  1.95326   1.63545   1.11023    0.243372  -0.2658     -0.101865 
H  0.212991 -1.44766   0.317149   0.0192196 -0.818816    0.0511195
H -0.183173  1.47479  -0.356728   0.855972   0.13179     0.237241 
H -2.72417   2.51126  -0.510661   0.0335578 -0.435616    0.0633092
H -5.05022   1.80819  -0.31277   -0.205526   0.204719   -0.113498 
H -3.9308   -2.22959   0.409131  -0.171475  -0.343032    0.010898 
H -1.54733  -1.60261   0.0540284 -0.543182   0.0169784   0.138716 
H  2.28141  -2.17488  -0.752358   0.175004  -0.00887356 -0.118677 
H  4.74643  -1.9209   -0.861321  -0.0543356  0.00644545 -0.263963 
36
Energy=-232.673171077 Properties=species:S:1:pos:R:3:forces:R:3
C  6.9633    0.323359   -0.818097   -0.434085  -0.179891    -0.136731  
N  6.07297   0.476348    0.316833    1.58638    1.01614      0.908205  
C  6.67934   0.783223    1.61036    -0.264557  -0.0422232   -0.358652  
C  4.7452    0.216695    0.208828   -1.49663   -0.519213    -0.069954  
C  4.28465  -0.906813   -0.514945    0.169628   0.501252     0.292611  
C  2.93737  -1.19047    -0.5825     -0.896399  -0.803311    -0.293817  
C  1.9733   -0.382981    0.00146038  0.189701   2.37066      1.30291   
C  0.521484 -0.45225     0.123463   -1.52147   -0.807315    -1.66428   
C -0.479838  0.401517   -0.22701     2.82682   -0.371443    -1.28764   
C -1.88169   0.121458   -0.473369   -1.33819   -0.378829     1.99818   
C -2.57638  -0.417184   -1.56815     1.11536    0.449384     0.145153  
C -3.92941  -0.629897   -1.46796    -0.295333  -0.000577585 -0.00932304
C -4.63616  -0.32404    -0.311229    0.208111   0.329525     0.0365473 
N -6.04001  -0.560986   -0.258644   -0.946425  -0.708808    -0.0760164 
O -6.70765   0.00252107  0.596033    0.505884  -0.0877575   -0.342472  
O -6.51208  -1.37318    -1.05365     0.43972    0.67633      0.412523  
C -3.98059   0.235515    0.785105    0.176071  -0.0657779   -0.270857  
C -2.6184    0.417016    0.712267   -0.043469  -0.281523    -0.712095  
C  2.42708   0.764972    0.688456    0.430134  -0.0495698   -0.279781  
C  3.76138   1.04585     0.820987    0.746377  -0.23439     -0.635473  
H  6.50464   0.78182    -1.71355     0.164296  -0.127453     0.341269  
H  7.0278   -0.742076   -0.972826    0.644405  -0.487975    -0.563259  
H  7.97161   0.75468    -0.68682    -0.685815  -0.170692     0.301621  
H  7.23374  -0.0656671   2.09616    -0.548501   0.424557    -0.594416  
H  7.36953   1.60932     1.48156     0.28863    0.144651     0.0411371 
H  5.88341   1.12443     2.26547     0.0668591 -0.179454     0.246433  
H  5.00157  -1.57259    -0.993427   -0.303831   0.225963     0.107587  
H  2.60741  -2.09143    -1.10844     0.133958   0.265082     0.0901401 
H  0.231149 -1.44802     0.365834   -0.594522  -0.842223     0.128085  
H -0.193736  1.40424    -0.548434    0.0599098 -0.0253158    0.0405951 
H -2.07117  -0.640054   -2.5122     -0.0679774  0.0825702    0.480707  
H -4.47112  -1.01746    -2.30788    -0.164604  -0.19077     -0.196623  
H -4.53123   0.511285    1.65914    -0.22934   -0.025804     0.293923  
H -2.05589   0.765418    1.5685     -0.192667   0.098469    -0.0651092 
H  1.67069   1.42857     1.08877     0.258778   0.0285585    0.113478  
H  4.08404   1.97453     1.26305     0.0127963 -0.0328262    0.275391  
36
Energy=-232.699097596 Properties=species:S:1:pos:R:3:forces:R:3
C  6.783     1.53488   -1.13479   -0.413501  -0.376136    0.278038  
N  5.48015   2.17251   -1.11295    0.87555    1.1621     -1.44885   
C  5.44405   3.62995   -1.20716    0.21537   -0.415053   -0.482412  
C  4.349     1.44981   -0.912321  -1.31571   -0.729896    0.293798  
C  4.30889   0.424556   0.0600285  0.210545   0.399938   -0.482118  
C  3.14368  -0.274948   0.290579  -0.261378  -0.605823    0.517228  
C  1.98246  -0.0523408 -0.433661   0.357603   2.18671    -0.00282132
C  0.689174 -0.628219  -0.137721  -2.37738   -0.98685     1.13792   
C -0.337961 -0.318317   0.700939   2.42844    1.13736     0.66783   
C -1.58413  -0.948038   1.13083   -0.794913  -1.28756    -2.13161   
C -1.84487  -1.79953    2.2163     0.855686   0.52748    -0.303378  
C -3.01861  -2.51186    2.246     -0.247044   0.00503148  0.150445  
C -3.9597   -2.41743    1.22791    0.150945   0.115809   -0.0584127 
N -5.16981  -3.1632     1.32043   -0.772964  -0.640971   -0.507424  
O -5.33238  -3.90479    2.27822    0.158796   0.410113   -0.259364  
O -5.98873  -3.05319    0.408396   0.645034   0.0868367   0.641526  
C -3.72013  -1.60012    0.123627   0.145691   0.285755    0.387054  
C -2.56616  -0.850709   0.100302   0.154     -0.0902075   0.683804  
C  2.03142   0.94146   -1.43648   -0.156422  -0.414715    0.303723  
C  3.15663   1.69215   -1.65371    0.958373  -0.451172    0.15818   
H  6.67373   0.482878  -1.45687    0.016953   0.470031    0.0858778 
H  7.10609   1.54702   -0.105845   0.904403  -0.179704    0.41662   
H  7.53786   2.01759   -1.78066   -0.664728   0.0511967   0.252552  
H  6.13513   4.06224   -1.98143   -0.492854  -0.63056     0.647251  
H  4.43432   3.951     -1.43682   -0.0846113  0.0303391  -0.0749908 
H  5.69587   4.02638   -0.228109   0.264211   0.342081    0.171829  
H  5.19505   0.209313   0.655492  -0.27498    0.0328847  -0.222738  
H  3.12294  -1.0317     1.08059    0.0415876  0.249742   -0.234935  
H  0.558689 -1.49247   -0.746515  -0.383327  -1.02168    -0.285514  
H -0.252495  0.603497   1.2785     0.532892   0.182316    0.0406148 
H -1.1194   -1.93541    3.02338   -0.205584   0.140389   -0.419548  
H -3.2138   -3.1829     3.05885   -0.118712  -0.144069    0.258631  
H -4.42385  -1.56057   -0.680363  -0.296769   0.0280429  -0.188732  
H -2.38029  -0.137965  -0.692406  -0.0102456 -0.26884    -0.0869998 
H  1.14425   1.06996   -2.04405    0.0776121  0.199025    0.0135932 
H  3.20623   2.37617   -2.48535   -0.122571   0.200051    0.0833383 
36
Energy=-232.425253517 Properties=species:S:1:pos:R:3:forces:R:3
C  2.07332    2.75021   -5.17458  -0.280127    0.732999   0.674765 
N  0.974781   2.1951    -4.40601  -0.309914    0.287656  -1.15663  
C -0.387938   2.32869   -4.91632   0.324574   -0.237728   0.240541 
C  1.20645    1.66411   -3.17864   0.143937   -0.537373   1.57021  
C  2.07051    2.30784   -2.26364  -0.24826    -0.376111  -0.29172  
C  2.26587    1.78751   -1.00219   0.630777    0.192714   0.913652 
C  1.67784    0.604063  -0.58246  -2.45297    -1.55849   -0.535673 
C  1.60035   -0.0209796  0.734419  1.03183    -0.375734   1.46935  
C  0.814979  -0.933053   1.37137  -1.23922     1.30317   -2.09835  
C  0.768042  -1.52234    2.70431   2.29827    -0.270808   0.850903 
C  0.186212  -1.02319    3.88057   0.075666    0.314025  -1.10647  
C  0.515163  -1.59043    5.08723  -0.0570438  -0.455651   0.366909 
C  1.41312   -2.64686    5.18043   0.00137613  0.415367  -0.594736 
N  1.71359   -3.19508    6.46055   0.167141   -1.05905    1.40804  
O  2.81399   -2.99775    6.95447  -0.575093    0.0540198 -0.562723 
O  0.850809  -3.89019    6.99624   0.54399     0.810054  -0.61     
C  2.02771   -3.14947    4.03392  -0.453713    0.142558   0.180857 
C  1.67712   -2.61653    2.81454  -0.739132    0.51649    0.056096 
C  0.848338  -0.0652162 -1.50965   0.0688523   0.30573   -0.391669 
C  0.589743   0.452854  -2.75124   0.64548     0.463559  -0.437486 
H  2.54053    3.55752   -4.58098   0.100696   -0.150609  -0.455716 
H  1.60435    3.18874   -6.04119   0.320133    0.185459  -0.426443 
H  2.86527    2.04421   -5.48173  -0.552049   -0.0268415  0.294978 
H -1.05621    3.02469   -4.33929   0.783696   -0.541585  -0.205581 
H -0.343998   2.67433   -5.94296  -0.0605228   0.0956062 -0.0732023
H -0.818384   1.33185   -4.92763  -0.467305   -0.0297714  0.0299923
H  2.55817    3.24017   -2.54496  -0.128876   -0.342343   0.173813 
H  2.90181    2.32795   -0.294575 -0.172814   -0.102673  -0.225124 
H  2.48053    0.287096   1.24918   0.545625    0.315201   1.16808  
H -0.0514194 -1.31417    0.828483 -0.124054    0.18558   -0.321681 
H -0.49771   -0.169929   3.86253   0.335668   -0.338078  -0.135458 
H  0.094382  -1.1988     5.99204  -0.199148    0.080063   0.244354 
H  2.75122   -3.93303    4.10972   0.183799   -0.300171   0.0252769
H  2.06155   -3.03316    1.89282   0.19801     0.105965   0.164035 
H  0.441393  -1.02099   -1.20369  -0.0840942   0.142166  -0.253507 
H  0.0348233 -0.118086  -3.47793  -0.255181    0.0546366  0.0503126
36
Energy=-232.389405692 Properties=species:S:1:pos:R:3:forces:R:3
C  6.58794   0.189948  -2.27289   -0.33549   -0.0726287 -0.0254873
N  5.99312   0.421117  -0.970338   1.90064    0.7539     0.491386 
C  6.88699   0.789921   0.125185  -0.381736   0.0266491 -0.172007 
C  4.67854   0.171316  -0.743354  -1.3553    -0.476932   0.285205 
C  4.06027  -0.984548  -1.27246    0.0809961  0.477734   0.210927 
C  2.73647  -1.25589   -1.00026   -0.83203   -0.89796   -0.0665891
C  1.93859  -0.406716  -0.24873    0.0927825  2.46494    1.36255  
C  0.564824 -0.463031   0.242072  -1.59475   -1.06766   -0.988746 
C -0.460787  0.431959   0.280972   0.89049    2.07603   -2.10136  
C -1.92565   0.356128   0.381458   0.750205  -2.52392    2.02344  
C -3.0463    0.983735  -0.185575   1.34224    0.389698  -0.0891791
C -4.30267   0.636226   0.246572  -0.215174   0.0179608  0.207247 
C -4.49965  -0.320407   1.23506    0.27655    0.0454141  0.196701 
N -5.81993  -0.654678   1.65311   -1.21466    0.147071  -0.0565142
O -6.0815   -1.82466    1.89077    0.435508   0.43537    0.0703961
O -6.65732   0.245664   1.70515    0.742273  -0.485839  -0.118162 
C -3.40695  -0.944297   1.83638    0.116805  -0.0158377 -0.403059 
C -2.14443  -0.634214   1.38504   -0.92545    0.0767485 -0.285646 
C  2.54144   0.77163    0.244979   0.461623   0.061314  -0.374253 
C  3.8682    1.04388    0.0390276  0.493337  -0.270118  -0.731775 
H  6.11241   0.851422  -3.02036    0.175811  -0.169706   0.214938 
H  6.34141  -0.832235  -2.51293    0.376878  -0.421119  -0.674405 
H  7.6807    0.343463  -2.32081   -0.665716  -0.0822235  0.371139 
H  7.28528  -0.0669201  0.734418  -0.513301   0.443533  -0.606945 
H  7.72974   1.33606   -0.283357   0.173344   0.0242305 -0.0281888
H  6.33812   1.47264    0.766847   0.128043  -0.0771635  0.367429 
H  4.64314  -1.68363   -1.87057   -0.315407   0.197587   0.184817 
H  2.29192  -2.18028   -1.38116    0.157689   0.258135   0.0433335
H  0.312536 -1.48037    0.431725  -0.547209  -0.944605   0.0882894
H -0.233463  1.46621    0.01779    0.561898   0.0708247 -0.233571 
H -2.94125   1.76841   -0.940151   0.0833857 -0.376161   0.25086  
H -5.16198   1.12863   -0.16361   -0.248892   0.0788163 -0.168819 
H -3.55625  -1.64835    2.62707   -0.12866   -0.287466   0.205976 
H -1.27432  -1.15666    1.7604    -0.334974   0.134561   0.238119 
H  1.90157   1.46473    0.776857   0.309009   0.0166568  0.0391121
H  4.28555   1.99147    0.338815   0.0592427 -0.0278281  0.272838 
36
Energy=-233.654906336 Properties=species:S:1:pos:R:3:forces:R:3
C  6.31484   -1.57551  -2.20758   -0.404888   0.41834    0.264071 
N  4.94123   -1.79657  -2.61868    0.439007  -1.38644   -0.558063 
C  4.71254   -2.35548  -3.94896    0.272761  -0.437959   0.630414 
C  3.90508   -1.41029  -1.83177   -1.09004    0.38319    0.727462 
C  3.92762   -0.162821 -1.16729    0.0578176 -0.332147  -0.134512 
C  2.85239    0.243324 -0.406294   0.28346    0.833223   0.0914566
C  1.73141   -0.549496 -0.213036  -0.150452  -0.268341  -0.683515 
C  0.580177  -0.133904  0.539402  -0.403323   0.827846   0.475476 
C  0.0593218  1.11001   0.728554   1.28515   -0.397378  -0.334375 
C -1.03102    1.46527   1.58736   -0.651412   0.475397  -0.244963 
C -1.59986    0.605551  2.54056    0.112393  -0.142646  -0.298463 
C -2.71154    1.01335   3.23615   -0.145602  -0.180084   0.0772026
C -3.29539    2.2561    3.02229    0.016307  -0.0395484 -0.0939602
N -4.43757    2.63003   3.787     -0.762988   0.692984   0.168638 
O -5.2217     1.76354   4.14488    0.510095   0.0908198 -0.0680892
O -4.60216    3.8261    4.02545    0.270029  -0.738137  -0.274935 
C -2.77007    3.1235    2.06496    0.488227  -0.245507   0.172763 
C -1.6331     2.74356   1.38913    0.395647  -0.602031   0.222867 
C  1.72419   -1.81548  -0.839858  -0.0904606  0.229157   0.383665 
C  2.752     -2.22662  -1.64695    0.755563   0.341812   0.151015 
H  6.34157   -1.33937  -1.12781   -0.0419923 -0.198776  -0.503701 
H  6.6214    -0.700154 -2.75806    0.866134   0.399032  -0.16406  
H  7.01135   -2.41179  -2.39597   -0.633802   0.187455  -0.108886 
H  5.09984   -3.40209  -4.08525   -0.160733   0.849049   0.265869 
H  3.6502    -2.35621  -4.16534   -0.113656  -0.038935   0.0904312
H  5.18897   -1.69175  -4.6642     0.241663  -0.0397136 -0.278433 
H  4.78584    0.497218 -1.28556   -0.241372  -0.228146   0.0632761
H  2.87219    1.23284   0.0602715  0.0709024 -0.35148   -0.138649 
H  0.0671976 -0.938661  1.01249   -0.386204  -0.578746   0.227909 
H  0.528718   1.93652   0.192678  -0.135788  -0.131792   0.112823 
H -1.19867   -0.396211  2.71847   -0.0801126  0.518584  -0.0783875
H -3.16641    0.352982  3.94757   -0.125883  -0.131829   0.288384 
H -3.24459    4.06145   1.86934   -0.125514   0.320177   0.0372492
H -1.14089    3.4194    0.702173  -0.244944  -0.048571  -0.0739555
H  0.877536  -2.45927  -0.636296   0.0722664 -0.0762966 -0.178122 
H  2.77369   -3.23141  -2.03669   -0.148253   0.0274347 -0.235902 
36
Energy=-232.986169949 Properties=species:S:1:pos:R:3:forces:R:3
C -1.28753     5.33375  -0.819602    0.166195  -0.17983    0.244154  
N -0.41121     4.41194  -1.51687    -0.221355   1.50738   -1.32566   
C  0.00770953  4.78434  -2.86617     0.0470647 -0.0136181  0.318328  
C -0.103775    3.19958  -0.989885    0.0901216 -1.2187     0.456183  
C -1.0927      2.41679  -0.351537    0.429598   0.146671  -0.00995235
C -0.784408    1.16682   0.14112    -0.614668  -0.752137   0.51231   
C  0.495006    0.635477  0.0838452   2.51768   -0.124637  -1.61733   
C  1.02151    -0.695201  0.377269   -0.812898  -0.188736   1.37316   
C  2.20011    -1.36053   0.226859   -0.857396   2.12148    0.083177  
C  2.5311     -2.62215   0.824199    0.316529  -1.1464    -0.69774   
C  2.11841    -3.10522   2.07624    -0.079132   0.619331  -0.307622  
C  2.50524    -4.36156   2.47364    -0.0269342 -0.312305   0.0919607 
C  3.29915    -5.17242   1.67158     0.141714   0.410798  -0.0594354 
N  3.67059    -6.46696   2.13613    -0.0795427 -1.36871    0.184396  
O  4.84976    -6.7884    2.13527    -0.486567   0.437183  -0.165942  
O  2.76607    -7.22884   2.4766      0.536196   0.821881  -0.0777117 
C  3.74683    -4.71293   0.43333    -0.188379   0.277082   0.269502  
C  3.33394    -3.47169   0.00594117 -0.348889   0.410673   0.564325  
C  1.49574     1.43335  -0.514143   -0.256945   0.552588  -0.141729  
C  1.21138     2.65621  -1.06239    -0.547254   0.558809   0.30691   
H -0.795999    5.68331   0.107001   -0.157425  -0.0246574 -0.27479   
H -2.15108     4.74669  -0.549604   -0.684293   0.358831   0.296918  
H -1.59234     6.21963  -1.40466     0.333202  -0.685636   0.0658786 
H -0.76449     5.33678  -3.46823     0.452236  -0.634463   0.832107  
H  0.892019    5.40753  -2.79538     0.271911   0.402376  -0.206605  
H  0.293335    3.87317  -3.38316    -0.0884116 -0.0469818 -0.216613  
H -2.11361     2.78922  -0.279366    0.332678  -0.231299   0.0333822 
H -1.57667     0.559396  0.588971    0.172357   0.203097  -0.147637  
H  0.278251   -1.17707   0.96884    -0.510005  -1.03617    0.420829  
H  2.99807    -0.850015 -0.314677   -0.110535  -0.484425  -0.103315  
H  1.52368    -2.49096   2.75824     0.244626  -0.172582  -0.408126  
H  2.21506    -4.72777   3.43842    -0.147365  -0.149406   0.252552  
H  4.39326    -5.31912  -0.164862    0.12701   -0.256859  -0.210736  
H  3.58401    -3.11106  -0.983175    0.148903  -0.0840408  0.125699  
H  2.5065      1.04486  -0.500808   -0.124777   0.327081  -0.174877  
H  2.00338     3.29072  -1.42584     0.0147487 -0.0436681 -0.285946  
36
Energy=-233.099688576 Properties=species:S:1:pos:R:3:forces:R:3
C  3.60712  -2.72974   -4.59389   0.715632   -0.0325904   0.735462 
N  3.6212   -1.39457   -4.02581   0.447474   -0.0429328  -1.0615   
C  4.42436  -0.358596  -4.67155  -0.379939   -0.110609    0.215938 
C  2.9886   -1.14976   -2.85026  -0.584252    0.365622    1.38156  
C  3.0878   -2.05923   -1.77264  -0.223012    0.322096   -0.252149 
C  2.48058  -1.78266   -0.56642   0.0183879  -0.495547    1.03398  
C  1.71465  -0.645736  -0.358458 -0.713393    2.77608    -0.847435 
C  1.08787  -0.056618   0.823104 -0.391688   -1.63921     0.643409 
C  0.178732  0.92735    1.06737   0.724326   -1.20353    -1.47309  
C -0.487258  1.15667    2.31619   0.113004    1.13567     0.579385 
C -0.818294  0.194997   3.28411   0.2095     -0.0904778  -0.478656 
C -1.43463   0.593101   4.44498  -0.0535034  -0.121828    0.151481 
C -1.74491   1.92512    4.69098  -0.201345    0.109043   -0.180603 
N -2.38727   2.28705    5.91004   0.0387274  -0.0656812   0.939302 
O -2.90886   3.38836    6.00394   0.182877   -0.349962   -0.276887 
O -2.34014   1.48362    6.84108  -0.0977519   0.354971   -0.680599 
C -1.45234   2.90172    3.73942   0.204764   -0.355873   -0.267486 
C -0.799181  2.52195    2.58921  -0.019641   -0.678828   -0.0372775
C  1.57691   0.243995  -1.44707   0.232161   -0.300365   -0.608098 
C  2.21199   0.026396  -2.64129   0.11571    -0.760675   -0.262105 
H  3.97314  -3.43896   -3.82875  -0.151105   -0.0350816  -0.495302 
H  4.32607  -2.68989   -5.39686   0.0525872  -0.446019   -0.359631 
H  2.63388  -3.09537   -4.96684   0.221219    0.521116    0.238445 
H  5.34876  -0.0436205 -4.11455  -0.860864   -0.441162   -0.158779 
H  4.72289  -0.709617  -5.6529    0.106154   -0.00354448 -0.0757818
H  3.77383   0.498503  -4.81748   0.213728    0.401495   -0.0197415
H  3.67706  -2.96825   -1.88497  -0.24978     0.300457    0.132434 
H  2.61018  -2.47825    0.268186 -0.00730395  0.145903   -0.259846 
H  1.33025  -0.691221   1.64354   0.0876766  -0.228776    1.13808  
H -0.135646  1.54032    0.221172  0.0364531   0.160038    0.455356 
H -0.62767  -0.8695     3.12089  -0.00703315  0.504227   -0.0437881
H -1.71303  -0.138045   5.17781  -0.0411018  -0.170485    0.272523 
H -1.7301    3.92012    3.90939  -0.010849    0.322442    0.158571 
H -0.474318  3.25662    1.86419  -0.204729    0.00695318  0.068811 
H  0.92679   1.09813   -1.30383   0.295181   -0.0669031  -0.336856 
H  2.01726   0.663286  -3.48889   0.181729    0.213961    0.0308824
36
Energy=-233.694425934 Properties=species:S:1:pos:R:3:forces:R:3
C  6.32454    2.14044    1.09574     0.137092  -1.15199   -0.6681    
N  5.24564    2.81617    0.425952    0.612028   0.474262   0.447928  
C  5.65494    3.84544   -0.485446   -1.06209    0.0882673 -0.613665  
C  4.04761    2.17668    0.277919   -0.90782   -0.820176  -0.292828  
C  3.9742     0.773004   0.0642772   0.2909     0.37261   -0.00204053
C  2.78043    0.132507  -0.0577827  -0.711016   0.345714  -0.164416  
C  1.55727    0.831238  -0.0267014   0.2713    -0.233162   0.336191  
C  0.287871   0.171702  -0.0995211  -0.0884759 -1.27477   -0.234772  
C  0.0556296 -1.17251   -0.171988    0.202315   0.255061  -0.336345  
C -1.23675   -1.84328   -0.23858     0.677948   0.817267   0.412788  
C -2.45275   -1.1299    -0.122202    0.463436  -0.142725   0.0794165 
C -3.62464   -1.82825   -0.0774609  -0.721725   0.0112443 -0.136509  
C -3.61688   -3.22514   -0.137337   -0.522655   0.0625362  0.0491487 
N -4.8649    -3.9306    -0.115634    0.151581  -0.21226    0.0420306 
O -5.87685   -3.2651    -0.00664713 -0.15193   -0.158462  -0.017338  
O -4.83844   -5.15045   -0.208675   -0.0509885  0.511893   0.0399007 
C -2.43937   -3.93612   -0.233347    0.558112   0.456667  -0.28044   
C -1.24748   -3.23965   -0.309886   -0.367271  -0.310787  -0.101789  
C  1.61302    2.20873    0.168812    0.612425   0.706426   0.211221  
C  2.82533    2.87676    0.336851   -0.028777  -1.16093   -0.402245  
H  6.49653    2.57635    2.05599     0.381361   0.597075   0.580968  
H  7.28263    2.08455    0.509741   -0.867701   0.178235   0.378953  
H  5.97208    1.12235    1.29449     0.425784   0.0484957  0.058617  
H  4.76551    4.18724   -1.03873     0.229233  -0.0129316  0.133155  
H  6.09438    4.72806   -0.0198182   0.240551  -0.286872   0.142139  
H  6.3077     3.36279   -1.21529     0.436758   0.433886  -0.145662  
H  4.86184    0.166301  -0.0783595   0.0341368  0.251685   0.152652  
H  2.73702   -0.916749  -0.247487    0.190981  -0.406709  -0.0408376 
H -0.546883   0.833749  -0.107713   -0.48105    0.336779   0.0668685 
H  0.901414  -1.86921   -0.226951   -0.319504   0.380076   0.122944  
H -2.45581   -0.0452339 -0.0382847   0.0199489 -0.382287  -0.0938452 
H -4.59553   -1.33184   -0.0326744   0.340542  -0.106766   0.0714813 
H -2.45317   -4.99844   -0.301758   -0.0880371 -0.499312   0.034712  
H -0.348502  -3.82531   -0.459439    0.0740749  0.32969    0.155263  
H  0.702268   2.79284    0.237575    0.0381623 -0.123873  -0.0505426 
H  2.84148    3.92347    0.509494   -0.0196317  0.626145   0.0649988 
36
Energy=-232.749394434 Properties=species:S:1:pos:R:3:forces:R:3
C  2.64465   2.73424    4.83884   0.177441   -1.3153      0.689139 
N  3.33762   2.64299    3.58155   0.61149     0.434937    0.565646 
C  4.74833   2.91198    3.61594  -0.258599    1.60542    -0.294691 
C  2.84897   1.81809    2.60846  -0.692658   -1.4103     -0.830226 
C  2.22146   0.58241    2.92574   0.448566    0.499095    0.176531 
C  1.71228  -0.227003   1.95836   0.396581   -0.00925743 -0.974308 
C  1.82172   0.0926307  0.590455 -0.545787    0.800053    1.26498  
C  1.15631  -0.781047  -0.341115 -1.27861     0.100909   -2.4      
C  0.114157 -0.458663  -1.16334  -0.0324721   1.70038    -0.912661 
C -0.428788 -1.00567   -2.45279   0.66448    -1.48297     2.52573  
C -1.76842  -0.838588  -2.87537   0.742714    0.345321    0.632304 
C -2.28631  -1.71418   -3.78541  -0.325084   -0.0979917  -0.920869 
C -1.50431  -2.76165   -4.28163  -0.43205     0.0307423  -0.0674426
N -2.06696  -3.64955   -5.25668  -0.0828997  -0.545645   -0.0321697
O -2.79152  -3.15928   -6.10134   0.00424432 -0.0830374   0.147971 
O -1.7857   -4.8382    -5.18307  -0.00410309  0.662536   -0.0602659
C -0.202636 -2.94866   -3.86698   0.194906    0.564323    0.055537 
C  0.343508 -2.05104   -2.96836  -0.0881471  -0.373751   -0.745468 
C  2.44548   1.29362    0.262772 -0.14939     0.422865    0.120574 
C  2.93699   2.15549    1.24246  -0.312036   -1.16998     0.581356 
H  1.99366   3.58145    4.84885  -0.214421    0.887708    0.0975833
H  3.31279   2.73851    5.7433   -0.47663     0.0191591  -0.958688 
H  1.98785   1.85883    4.88895   0.0237116   0.201125    0.536396 
H  4.83959   3.90648    4.08144   0.28256    -0.101467   -0.0496628
H  5.37046   2.23294    4.19972  -0.141991   -0.405785   -0.168001 
H  5.07275   3.02366    2.57961   0.369462   -0.305526    0.226078 
H  2.18282   0.201466   3.94049  -0.00278561  0.26313    -0.0453421
H  1.2697   -1.16622    2.20495  -0.264292   -0.374857    0.240588 
H  1.60816  -1.74043   -0.444144  0.196842   -0.723631   -0.0857102
H -0.405635  0.498866  -1.03403   0.470404    0.0172671   0.593171 
H -2.38788  -0.0459259 -2.46123   0.23632    -0.201292   -0.0325189
H -3.29787  -1.60995   -4.18155   0.27878    -0.00995217  0.232253 
H  0.386156 -3.73731   -4.27287   0.193014   -0.466241   -0.184535 
H  1.38983  -2.18334   -2.72093  -0.242419    0.177891    0.255046 
H  2.52599   1.60847   -0.771526 -0.0428438  -0.156823    0.0482943
H  3.38615   3.07716    0.969613  0.295705    0.500947   -0.226618 
36
Energy=-233.568540516 Properties=species:S:1:pos:R:3:forces:R:3
C  2.64494  -1.67152   -5.27337   0.0951011  0.790385  -1.1616    
N  3.26308  -0.774894  -4.33241   0.847068  -1.4547     0.0558003 
C  4.24035   0.127758  -4.86891   0.0822375  0.577342   1.0184    
C  2.59047  -0.486639  -3.17887  -0.81109    0.427831   0.967811  
C  1.17565  -0.348323  -3.15658   0.491283  -0.0545472 -0.528855  
C  0.503603 -0.0863981 -2.00333   0.410941   0.444052   0.71423   
C  1.17638   0.108541  -0.780762 -0.381904  -0.84882   -0.0812711 
C  0.371079  0.201408   0.41364   1.13942    0.333444   1.48917   
C  0.870993  0.0671793  1.67782   0.397432  -0.584392  -0.00884411
C  0.226979  0.263017   2.97309  -0.513333   0.349126  -1.26399   
C -1.18564   0.281873   3.0457    0.417095   0.188705  -0.0719618 
C -1.78022   0.620472   4.22674  -0.641497  -0.0616025  0.476862  
C -1.00154   0.950507   5.34015  -0.459639   0.0595551  0.188225  
N -1.65355   1.27562    6.575     0.21348    0.0783795  0.116265  
O -2.86783   1.33992    6.56136  -0.0161954  0.031455   0.209712  
O -0.95559   1.46629    7.56187  -0.331381  -0.0713832 -0.41523   
C  0.376054  0.953816   5.28109   0.190726  -0.469389  -0.596209  
C  0.990955  0.58358    4.09943  -0.0294009 -0.157484   0.28061   
C  2.56366  -0.0107893 -0.788687  0.687387  -0.302528  -0.409053  
C  3.26619  -0.319236  -1.95294  -1.25925    0.422236  -0.00801717
H  1.88278  -2.26456   -4.8161   -0.128876  -0.538586   0.475052  
H  3.362    -2.32204   -5.84533  -0.420575   0.694674   0.755487  
H  2.12291  -1.01589   -5.97896  -0.116556  -0.289222  -0.720145  
H  4.71791   0.649636  -4.02415  -0.0753832 -0.109571  -0.244213  
H  5.04018  -0.34535   -5.43931  -0.38477   -0.140304  -0.131609  
H  3.68941   0.885073  -5.42985   0.341394   0.175982  -0.555758  
H  0.581125 -0.37722   -4.06324   0.310332  -0.235355  -0.0457448 
H -0.555442  0.0448797 -2.00254  -0.497204  -0.0442064 -0.135775  
H -0.647158  0.492603   0.29708  -0.509596   0.114091  -0.179796  
H  1.89801  -0.290774   1.82226  -0.23351    0.367804  -0.362403  
H -1.79095   0.0611517  2.1691    0.261322  -0.0349301  0.296383  
H -2.86386   0.6098     4.35579   0.329304   0.0602991 -0.110543  
H  0.953766  1.18463    6.14502   0.203294   0.18475    0.421554  
H  2.07262   0.525058   4.10937  -0.120221   0.0584809 -0.360467  
H  3.13092   0.0931429  0.129352 -0.112482   0.0531358 -0.127276  
H  4.32114  -0.429728  -1.9294    0.625041  -0.0147091  0.0531973 
36
Energy=-233.128001139 Properties=species:S:1:pos:R:3:forces:R:3
C  6.53531   1.5251    -0.838239    1.1467      0.072602   0.715357 
N  6.09628   0.279708  -0.265172    0.0844605  -0.150633  -1.08408  
C  7.02016  -0.418548   0.581468   -0.620496   -0.0860599  0.609492 
C  4.75098   0.0702126 -0.153772   -1.447      -0.0905965  0.162411 
C  3.85664   1.12806    0.166306    0.599393   -0.123726  -0.0297435
C  2.51444   0.924687   0.252278   -0.422056   -0.791972   0.0517207
C  1.94496  -0.351998   0.07602     0.380341    0.465446   0.0678666
C  0.530473 -0.574511   0.113703   -1.33718     1.10192    0.353715 
C -0.457931  0.364743   0.197016    0.724485    0.1915    -1.81705  
C -1.90418   0.14299   -0.0974137   0.800248    0.012927   1.56436  
C -2.77772   0.78077   -1.00915     1.30236     0.0347929  0.480245 
C -4.12389   0.611682  -0.859936   -0.786726   -0.194098  -0.193443 
C -4.62567  -0.172569   0.183191   -0.302873    0.160804  -0.260286 
N -6.04314  -0.354542   0.298787   -0.152101   -0.135135   0.248404 
O -6.75252   0.376709  -0.365189   -0.11786    -0.135555   0.057943 
O -6.45204  -1.22844    1.05145     0.203228    0.453317  -0.369626 
C -3.78852  -0.786732   1.09051     0.494835   -0.242381  -0.349329 
C -2.422    -0.648073   0.9327     -0.986367   -0.480603  -0.106126 
C  2.80936  -1.40123   -0.225213    0.765246   -0.153422  -0.158936 
C  4.1833   -1.20402   -0.35776    -0.688466    0.936892   0.48436  
H  5.71238   2.14128   -1.12944    -0.457819    0.0598119 -0.536742 
H  7.27422   1.42864   -1.68037    -0.692945   -0.216381   0.704828 
H  7.01534   2.05083   -0.00553211  0.473507    0.515945  -0.227402 
H  6.44775  -0.944065   1.36263     0.124415    0.0404161 -0.207341 
H  7.63855  -1.16792    0.0865214   0.188162    0.281682  -0.199807 
H  7.59413   0.35965    1.08811     0.538842   -0.307369   0.0429115
H  4.20947   2.12137    0.42161     0.218167   -0.162659  -0.20431  
H  1.85482   1.71895    0.522201   -0.095943    0.439922   0.0954879
H  0.253976 -1.60289    0.0794997  -0.322874   -0.579632  -0.336685 
H -0.194628  1.4253     0.295265   -0.0518374  -0.409591  -0.231663 
H -2.38833   1.42078   -1.79802    -0.00349091 -0.229072   0.21957  
H -4.84444   1.04207   -1.55752     0.298237   -0.0457102  0.224368 
H -4.18657  -1.39968    1.86462    -0.299531   -0.202583   0.398289 
H -1.79258  -1.20352    1.61742     0.140429    0.355813  -0.140834 
H  2.42371  -2.39804   -0.406944   -0.057167    0.109142   0.0749402
H  4.8193   -2.01414   -0.612502    0.359675   -0.495753  -0.102865 
36
Energy=-233.083902491 Properties=species:S:1:pos:R:3:forces:R:3
C  4.27219    3.68069   -3.26902    0.15099     1.40373   -0.233906   
N  3.78861    3.75764   -1.91513    1.22786    -0.399337  -0.137974   
C  3.577      5.06872   -1.37305   -0.602666   -0.430993   0.800797   
C  3.11757    2.6731    -1.42562   -0.902044   -1.16428    0.476222   
C  2.25338    1.89899   -2.24737    0.292216    0.693654   0.12737    
C  1.60496    0.804175  -1.76657   -0.114061   -0.5074     1.06995    
C  1.71766    0.407667  -0.419208   1.16031     0.498729  -0.546203   
C  1.20829   -0.857824   0.0449586 -2.27871    -0.495168   2.09139    
C  0.254065  -0.928601   1.01991    0.475425    1.0133     0.222361   
C -0.467605  -2.04346    1.63964    0.980713   -0.787704  -1.17745    
C  0.265264  -3.21822    1.92937   -0.263346    0.458623  -0.327881   
C -0.412757  -4.34267    2.3021    -0.200855   -0.879022   0.427227   
C -1.80837   -4.33037    2.38612    0.372737   -0.400513   0.0330607  
N -2.49031   -5.51925    2.8071     0.0149131  -0.541701  -0.132898   
O -3.4728    -5.37549    3.50913    0.0647148  -0.0378258 -0.164525   
O -2.0491    -6.59885    2.4367    -0.122403    0.600757   0.269848   
C -2.5385    -3.19871    2.09031    0.508625    0.433664   0.312624   
C -1.86218   -2.04464    1.74068    0.0558014   0.0876682  0.224543   
C  2.55034    1.16354    0.401839   0.317388    0.555775  -0.0469579  
C  3.25495    2.26461   -0.0833086 -0.934716   -0.384594  -0.823545   
H  3.80519    2.88772   -3.81195    0.127608   -0.638629  -0.19802    
H  5.38998    3.63189   -3.38144   -0.899174   -0.0153855  0.394634   
H  3.91067    4.6057    -3.73149    0.387644    0.106543  -0.488583   
H  3.14979    4.95635   -0.363646   0.146191    0.0365063 -0.251468   
H  4.47645    5.67615   -1.26832    0.00579928 -0.0995427 -0.378742   
H  2.80296    5.5323    -1.9876     0.115834    0.664768  -0.0486141  
H  2.02139    2.18546   -3.2674     0.23593     0.0821293  0.125959   
H  0.935567   0.247354  -2.38355   -0.222349   -0.237594  -0.397732   
H  1.55396   -1.76413   -0.395852   0.0865645  -0.393066  -0.502434   
H -0.0719841 -0.0137968  1.53039    0.174152    0.176173  -0.667223   
H  1.34827   -3.23776    1.82796   -0.341927    0.136511   0.0704461  
H  0.100042  -5.26502    2.58027   -0.103531    0.27118   -0.177969   
H -3.59912   -3.20007    2.18241   -0.50047    -0.0763503 -0.000386177
H -2.46118   -1.15512    1.58744    0.335478    0.0297761 -0.236829   
H  2.70366    0.884133   1.43809   -0.102465   -0.075436  -0.118278   
H  3.90304    2.81041    0.555241   0.351825    0.315055   0.411187   
36
Energy=-232.954190927 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75039  -1.03186    0.140953  -0.070653   -0.276959  -0.877047  
N  5.77064  -1.38882    1.13328    0.411887    0.812525  -0.291853  
C  6.22323  -1.40173    2.49593   -0.363215   -1.46229    0.273803  
C  4.46334  -1.10545    0.856143  -1.47059     0.775268  -0.409399  
C  4.09382   0.0413963  0.101466   0.404167   -0.350054   0.355217  
C  2.79395   0.309855  -0.19607   -1.07281    -0.20002    0.505907  
C  1.74318  -0.506595   0.267165   0.615606   -0.390456   0.205038  
C  0.368731 -0.332433  -0.102004  -1.17072     2.06307   -0.139041  
C -0.265514  0.872858  -0.207318   0.814854    0.810714  -1.74995   
C -1.5584    1.19987   -0.894265   0.571755   -0.992303   2.03481   
C -1.97579   2.4073    -1.50173    1.03213    -0.565132   0.618534  
C -3.30903   2.61456   -1.70802   -0.755638    0.174977  -0.400487  
C -4.24248   1.6503    -1.31583   -0.159158    0.336393  -0.242158  
N -5.63412   1.88325   -1.57029   -0.317465   -0.168453   0.00657883
O -6.01653   3.03741   -1.54835   -0.0466435  -0.0729652 -0.125974  
O -6.34872   0.915368  -1.79377    0.419744    0.452188   0.206495  
C -3.85343   0.475978  -0.706845   0.565485   -0.263619  -0.420385  
C -2.50401   0.240505  -0.519427  -1.08233    -0.0835414 -0.518396  
C  2.08808  -1.62679    1.01885    0.82647    -0.551502   0.0707015 
C  3.41743  -1.94052    1.29918   -0.161345    1.10575   -0.450847  
H  7.67061  -0.786927   0.625593   0.58797     0.482877   0.224249  
H  6.46338  -0.228347  -0.591484   0.245994   -0.797224   0.835094  
H  6.94633  -1.95837   -0.409877   0.0844045   0.113807  -0.444254  
H  6.58396  -2.42687    2.67757    0.18716     0.0721516  0.344979  
H  7.04864  -0.730603   2.73514   -0.312888    0.3041    -0.161261  
H  5.34672  -1.26411    3.13193    0.2948      0.272646   0.183589  
H  4.82105   0.783702  -0.209069   0.0436796  -0.292832   0.0297245 
H  2.52484   1.18902   -0.737785  -0.00259171  0.380718  -0.335783  
H -0.192898 -1.22043   -0.27872   -0.187138   -0.521576  -0.206212  
H  0.277064  1.79645    0.0300698  0.153569   -0.446238  -0.0520189 
H -1.25216   3.17308   -1.77283   -0.117044   -0.276189   0.0704566 
H -3.68745   3.50587   -2.21144    0.201364   -0.214896   0.227407  
H -4.57568  -0.257822  -0.436124  -0.441802   -0.25931    0.174269  
H -2.22916  -0.722635  -0.106697   0.147661    0.373345   0.106699  
H  1.32408  -2.31064    1.37103    0.00150174  0.146752  -0.0363182 
H  3.65727  -2.81325    1.85279    0.12182    -0.491723   0.387838  
36
Energy=-232.95810762 Properties=species:S:1:pos:R:3:forces:R:3
C  1.65257    1.97537   -5.45405  -0.0489889   1.00151     0.856505 
N  2.3802     1.04345   -4.63466   0.158577    0.412919   -0.0104919
C  3.75946    0.809545  -4.9625   -0.127926    0.00112203 -1.5042   
C  1.99011    0.850064  -3.33984  -0.577565    0.241915    1.56419  
C  1.45814    1.91035   -2.55615   0.413676   -0.114233   -0.469913 
C  1.04616    1.71195   -1.27508   0.0569685  -0.785753    0.596769 
C  1.16853    0.458999  -0.642267 -0.896814   -0.194664   -0.752372 
C  0.5256     0.238777   0.631082  1.28346    -1.30447     1.95995  
C  0.979513  -0.699922   1.51363   1.31555    -0.609703    0.264757 
C  0.817649  -1.00006    2.97069  -2.14643     0.991889   -1.6004   
C  0.432517  -2.2907     3.40316   0.400689    0.500712   -0.526433 
C -0.115662  -2.43316    4.64503   0.0200333  -0.417828    0.764501 
C -0.299028  -1.31785    5.46807  -0.123996   -0.354757    0.241174 
N -0.851973  -1.50169    6.77809  -0.105117    0.234741    0.133658 
O -1.35612   -2.58129    7.02118   0.0100049   0.0652329   0.182439 
O -0.783425  -0.569676   7.56806  -0.048562   -0.445792   -0.384291 
C  0.0549393 -0.0508824  5.05483   0.733904   -0.126516   -0.351102 
C  0.638891   0.10302    3.81112  -0.0578327   0.0611443   0.543623 
C  1.69993   -0.586673  -1.3926    0.331632   -0.146027   -0.728283 
C  2.08961   -0.412239  -2.71997  -0.13052     1.08061     0.654199 
H  1.25066    1.47589   -6.30883   0.0248974  -0.332099   -0.844346 
H  2.23117    2.88794   -5.76534  -0.351352   -0.752982    0.25721  
H  0.785247   2.29125   -4.86397   0.0859903   0.186452   -0.252691 
H  4.01046    1.54724   -5.7415    0.201185   -0.208156    0.148267 
H  4.50416    0.919116  -4.1736   -0.431409   -0.233623    0.225758 
H  3.77266   -0.169006  -5.44621   0.732749   -0.225616    0.126388 
H  1.42166    2.93144   -2.91997   0.00634324 -0.227496   -0.252653 
H  0.67591    2.52091   -0.685748 -0.236064    0.438396    0.144645 
H -0.280482   0.869053   0.928017 -0.257345    0.529345    0.111085 
H  1.76679   -1.39997    1.20722  -0.122502    0.335847   -0.649244 
H  0.541134  -3.15256    2.74821   0.0051992   0.305351    0.112095 
H -0.391131  -3.40835    5.05021   0.00967638  0.290334   -0.231791 
H -0.0697653  0.784024   5.7035   -0.166008    0.353265    0.345764 
H  0.972502   1.0996     3.54832  -0.129207   -0.224412   -0.365918 
H  1.78416   -1.58127   -0.969444 -0.0867991   0.149974   -0.0210227
H  2.46863   -1.23009   -3.27956   0.253912   -0.476629   -0.287822 
36
Energy=-233.153278454 Properties=species:S:1:pos:R:3:forces:R:3
C  2.07897   0.242004    5.77245   0.23961    -1.21342   -0.577631 
N  2.35726   1.12434     4.67089  -0.440551    0.203297   1.28747  
C  3.42816   2.04852     4.90965  -0.0225037   0.646094  -1.23207  
C  2.03429   0.72683     3.40447   0.00149086 -0.643302  -1.29545  
C  2.12156  -0.635301    3.00656   0.307102    0.445666   0.532708 
C  1.77577  -1.03481     1.75314  -0.22137     0.573168  -0.839925 
C  1.35906  -0.115346    0.770157 -0.78516    -0.179662   0.712371 
C  0.804064 -0.613377   -0.465971  0.195465    1.49189   -2.32656  
C  0.703147  0.168181   -1.5818    0.380795    0.911282   0.629917 
C  0.356198 -0.040446   -3.0015   -0.635666   -1.92048    0.865992 
C -0.996023 -0.329493   -3.29992   0.577533    0.0639139  0.249595 
C -1.30767  -0.821742   -4.53426  -0.535993   -0.0140519 -0.812935 
C -0.302501 -1.04269    -5.4807   -0.595186   -0.102464  -0.0455957
N -0.664541 -1.53407    -6.77807  -0.340799   -0.262616  -0.051583 
O  0.208892 -1.56115    -7.62376  -0.180196   -0.049867  -0.0297221
O -1.81983  -1.89606    -6.95608   0.586692    0.208673   0.0268716
C  1.02212  -0.78257    -5.1997   -0.131834    0.631426   0.422564 
C  1.34765  -0.25541    -3.96372  -0.0439832   0.227012  -0.0569647
C  1.28091   1.22459     1.14067   0.109654    0.472321   0.65967  
C  1.59197   1.64724     2.43249   0.388013   -1.18852   -0.354277 
H  1.55773   0.772328    6.53974  -0.0478129   0.515263   0.710695 
H  2.97338  -0.290532    6.19778  -0.558557    0.485109  -0.341311 
H  1.36942  -0.503556    5.39706   0.175908   -0.10743    0.226032 
H  3.3429    2.85591     4.16474   0.120941   -0.0873296  0.203315 
H  3.41577   2.52326     5.89118  -0.0908719  -0.451787  -0.0167861
H  4.35746   1.51988     4.68907   0.482944    0.201714   0.44355  
H  2.52997  -1.39946     3.65893  -0.142563    0.280005   0.206273 
H  1.87306  -2.05498     1.45548   0.00529695 -0.517304   0.0145308
H  0.537085 -1.64224    -0.539189  0.0705432  -0.562896   0.0320417
H  0.913809  1.24285    -1.51495   0.389383   -0.25309    0.523496 
H -1.77286  -0.192446   -2.55072   0.323461    0.0135648 -0.156579 
H -2.33689  -1.02176    -4.83718   0.305674   -0.0118362  0.167674 
H  1.77186  -0.934241   -5.94016   0.312082   -0.166677  -0.357146 
H  2.38642   0.00653849 -3.80288  -0.167621   -0.118132   0.381332 
H  0.931955  1.97154     0.436622  0.0128425  -0.135146   0.0959345
H  1.50086   2.67025     2.69862  -0.0447611   0.61561    0.102502 
36
Energy=-232.551821718 Properties=species:S:1:pos:R:3:forces:R:3
C  4.2807   -0.826756   4.6545    1.16005    0.161764    0.417546  
N  4.55722  -1.2784     3.31533   0.103066   1.13547    -0.0192553 
C  5.5098   -2.33711    3.14292  -0.662472  -0.607541   -0.284414  
C  3.58433  -1.05693    2.38229  -1.32692    0.139946   -1.05617   
C  2.20381  -1.12982    2.71426   0.778932  -0.202609    0.358526  
C  1.23529  -0.884392   1.79123   0.206973  -0.124006   -1.06943   
C  1.54724  -0.592288   0.448597  0.532437   0.534768    1.63792   
C  0.45151  -0.25377   -0.421592 -0.59231    1.81891    -1.82892   
C  0.178561  0.96988   -0.964052  2.00563   -0.356199   -0.79161   
C -0.598629  1.26378   -2.20976  -0.879351  -0.241537    1.92398   
C -0.361527  2.20599   -3.23792   0.585565  -0.576102    1.35526   
C -1.38808   2.54371   -4.07169  -0.714015   0.0691438  -0.826649  
C -2.65257   1.97154   -3.90246   0.487414   0.0933296  -0.103311  
N -3.70419   2.32414   -4.81101  -0.709858   0.0929248  -0.761741  
O -4.26016   3.39016   -4.62846   0.185548  -0.274325   -0.0903512 
O -3.97733   1.53934   -5.70927   0.268146   0.471059    0.750655  
C -2.90463   1.06487   -2.89465   0.430063  -0.275846   -0.254248  
C -1.86586   0.691606  -2.0621   -0.572081  -0.00448553 -0.842619  
C  2.89508  -0.530123   0.10467   0.233903   0.254435    0.139121  
C  3.90219  -0.738368   1.04623  -1.18641   -0.389691    0.506338  
H  3.53721  -1.44041    5.11528  -0.84973   -0.258602    0.53144   
H  4.02685   0.261713   4.77806   0.195289  -1.05149    -0.551463  
H  5.21035  -1.03627    5.19496  -0.0701502  0.432642    0.248122  
H  5.15842  -2.99299    2.33027   0.126386   0.149908    0.123774  
H  6.52082  -2.02448    2.88019   0.0507812  0.19869     0.32798   
H  5.45647  -2.92516    4.06111   0.589763  -0.196664   -0.0509508 
H  1.86442  -1.44926    3.69359   0.320965   0.214229    0.00989519
H  0.20193  -0.970732   2.04326  -0.445535   0.0221016   0.260359  
H -0.135038 -1.0888    -0.727994 -0.387982  -0.536711   -0.403059  
H  0.728514  1.85399   -0.618113  0.139968  -0.479466   -0.0496946 
H  0.612413  2.67857   -3.34596  -0.225715  -0.197213    0.0906057 
H -1.25447   3.23049   -4.90926   0.0886018 -0.144298    0.351023  
H -3.86716   0.621039  -2.79486  -0.517818  -0.135759    0.0561674 
H -2.07953  -0.0771224 -1.32935   0.235343   0.324234    0.0749642 
H  3.19483  -0.273898  -0.905224 -0.164252  -0.0414435   0.034915  
H  4.92259  -0.661136   0.766106  0.579772  -0.0195665  -0.214708  
36
Energy=-232.763884819 Properties=species:S:1:pos:R:3:forces:R:3
C  6.11103   2.18989    2.0697    -0.355613    0.264713   0.848531   
N  5.4218    2.38541    0.820973   0.467925   -0.56105    0.835786   
C  6.22607   2.83266   -0.28057   -1.00363     0.920252  -0.646652   
C  4.3068    1.62758    0.600509  -1.10111    -1.13604   -0.285098   
C  4.20073   0.298097   1.09302    0.432293    0.411135  -0.187496   
C  3.08038  -0.447537   0.895282  -0.529859    0.203263  -0.711677   
C  1.98664   0.0397928  0.152627  -0.0143942   0.26893    1.3007     
C  0.78098  -0.75386    0.149415  -1.53811     1.00171   -1.20817    
C -0.447618 -0.27016   -0.200816   1.33475    -0.117132  -1.57751    
C -1.59189  -1.09911   -0.670587  -0.126858    0.580013   1.50324    
C -2.23905  -1.17405   -1.92625    1.13165     0.715306   0.790984   
C -3.44573  -1.8066    -2.00886   -0.829971   -0.581291  -0.149486   
C -4.03159  -2.36168   -0.86711    0.0776576   0.012008  -0.364456   
N -5.28639  -3.04448   -0.989404  -0.534932   -0.49795    0.0512493  
O -6.20555  -2.42925   -1.49481    0.191886   -0.174734  -0.0287359  
O -5.35771  -4.19635   -0.582576   0.138819    0.796707  -0.119254   
C -3.42217  -2.28206    0.3672     0.476147   -0.267926  -0.253712   
C -2.18564  -1.67044    0.459055  -0.656234   -0.695319  -0.181653   
C  2.08059   1.33583   -0.34765    0.291418    0.597879   0.100252   
C  3.20409   2.12968   -0.120243   0.161848   -1.25753    0.240573   
H  7.16136   2.1147     1.88851    0.795092   -0.435077   0.0400728  
H  5.76048   1.34215    2.72002    0.238215    0.89788   -0.831486   
H  5.97351   3.13163    2.61234   -0.00399895 -0.0727293  0.486428   
H  5.86563   3.84285   -0.532816   0.286927    0.0738133 -0.225182   
H  7.29381   2.92094   -0.0779137 -0.224881   -0.39669    0.0936864  
H  5.99256   2.19721   -1.13695    0.481593   -0.0119556 -0.15514    
H  5.02901  -0.200249   1.58488   -0.00193669  0.320449   0.0132951  
H  3.02243  -1.45463    1.24343    0.0711372  -0.425029   0.290822   
H  0.883787 -1.79856    0.331701   0.101997   -0.566544  -0.000708256
H -0.590395  0.809582  -0.333249   0.145179   -0.461887  -0.100509   
H -1.80049  -0.709753  -2.80696   -0.0159685  -0.141415   0.289698   
H -3.9711   -1.9344    -2.95686    0.220774    0.176559   0.256261   
H -3.87106  -2.73092    1.22185   -0.313924   -0.187419   0.392699   
H -1.70161  -1.69085    1.42799    0.0760736   0.320515  -0.240349   
H  1.25516   1.77621   -0.895491   0.108529   -0.122659   0.0214506  
H  3.24252   3.12331   -0.490245   0.0215093   0.549254  -0.288451   
36
Energy=-232.82793881 Properties=species:S:1:pos:R:3:forces:R:3
C  0.104093   1.18804    5.65502   0.414298   -0.528754  -0.682459 
N -1.0641     0.791626   4.85422   0.246347   -1.16539    2.85512  
C -2.22821    1.48381    5.31102  -1.50904     0.757169  -2.06312  
C -0.918765   0.608183   3.50095   0.00125937 -0.359183  -2.31364  
C -1.18214   -0.634291   2.87032  -0.490316    1.99245   -0.43706  
C -1.20354   -0.74278    1.48217  -0.129386   -0.537141   0.397737 
C -0.917473   0.322879   0.644535  0.317372    1.14359    0.737499 
C -0.862035   0.288284  -0.779411 -0.554744   -0.941322  -0.777599 
C -1.04835   -0.828372  -1.531     0.513941    0.420763   1.31842  
C -1.2316    -0.947807  -2.93018   0.294728    0.527563  -0.803262 
C -0.980982   0.106263  -3.83522   0.123632    0.373755   0.831799 
C -1.24795    0.0127712 -5.16384   0.0889297   0.0919861 -1.25496  
C -1.73998   -1.19775   -5.68827   0.0713076   0.396189   0.849435 
N -2.02931   -1.37824   -7.0591    0.509875    0.95128   -0.505403 
O -1.81972   -0.4641    -7.85013  -0.106879   -0.296566   0.607913 
O -2.43985   -2.4634    -7.37494  -0.477211   -0.880321  -0.592264 
C -1.96551   -2.26146   -4.81702   0.218323   -0.562768   0.284182 
C -1.68282   -2.14587   -3.46681  -0.381583    0.0841543 -0.646035 
C -0.638626   1.56926    1.28122   0.913167   -1.06757   -0.743752 
C -0.558379   1.66985    2.62887   0.568916   -0.396572   1.40957  
H  0.748745   1.80848    5.03416   0.0766245   0.738394   0.313592 
H  0.704023   0.291456   5.78391   0.0871445  -0.354323   0.419235 
H -0.112671   1.62147    6.65524  -0.129373   -0.222752  -1.05513  
H -2.68728    1.26901    6.27102   0.628648   -0.407686   0.0893347
H -1.98485    2.52058    5.20074  -0.0403151   1.37381    0.758119 
H -3.03511    1.41638    4.5416    0.220357   -0.602489   0.435083 
H -1.58145   -1.43268    3.41664  -0.0674294  -0.934968   0.869623 
H -1.4788    -1.71388    1.07242   0.172063    0.247107   0.0371723
H -0.761099   1.22618   -1.26474  -0.00485608  0.722838  -0.274185 
H -1.02845   -1.73707   -0.95835  -0.334597   -0.471154  -0.111966 
H -0.562852   1.02477   -3.44146  -0.0795793  -0.0470678 -0.0793902
H -1.03021    0.854518  -5.84591  -0.238353   -0.632187   0.409803 
H -2.29641   -3.23641   -5.17845  -0.00697117  0.474077  -0.118687 
H -1.89128   -2.9639    -2.81627  -0.0140368  -0.42777    0.263027 
H -0.20339    2.36751    0.710163 -0.327684    0.278716  -0.393619 
H -0.0560186  2.52486    3.07011  -0.574576    0.26214   -0.0341293
36
Energy=-231.183761075 Properties=species:S:1:pos:R:3:forces:R:3
C -5.8169     -1.74623    3.2448    -0.19468    1.2584      0.484446 
N -5.53226    -0.703515   2.24119   -1.13701   -1.34373    -0.803767 
C -5.83405     0.649008   2.59855    1.57958    0.459147    1.35019  
C -4.38683    -0.880429   1.50443    2.08188   -0.164614   -2.02757  
C -4.40953    -1.07383    0.0998314  1.22498    0.806307    1.63739  
C -3.23186    -1.06757   -0.643288   0.439149   0.184185   -0.678579 
C -1.98174    -0.932267  -0.0619025  1.34999    3.41513     1.10536  
C -0.567572   -0.393136  -0.473007  -1.05746   -1.48332    -1.9312   
C -0.0311689   0.648147  -1.16186   -2.43776    0.230852    1.3418   
C  1.31374     0.958342  -1.54227    0.735545  -0.712175   -0.274792 
C  1.7944      2.17204   -2.07975   -1.54272   -0.110671    0.547851 
C  3.01848     2.28578   -2.65761    1.50464    0.203695   -0.240588 
C  3.88119     1.17321   -2.67805   -1.3014     0.201638    0.885919 
N  5.17757     1.22749   -3.2368     1.4912     0.424617    0.330094 
O  6.10593     1.71909   -2.60293   -1.05217   -0.213568   -0.300721 
O  5.2925      0.728721  -4.32488    0.163322  -0.318279   -0.778164 
C  3.43845    -0.0266845 -2.12521    0.365828  -0.251305    0.378501 
C  2.18842    -0.119549  -1.53771    0.80421    0.190327   -0.673605 
C -1.95987    -0.751975   1.35359    0.113176  -1.58503    -0.806771 
C -3.09427    -0.815193   2.08972   -1.49458   -0.888829    0.603555 
H -6.8766     -1.98779    3.17656    0.020864  -0.634104   -0.350136 
H -5.76772    -1.19265    4.17835    0.308909  -0.408067    0.920798 
H -5.15485    -2.63579    3.31993   -0.475008   0.829174   -0.664207 
H -6.57361     1.25417    2.08345   -0.21285   -0.661843   -0.373669 
H -6.04374     0.555269   3.64427   -1.06653    0.604565    0.865666 
H -4.9023      1.26123    2.66678   -0.175917  -0.133346   -0.648838 
H -5.30831    -1.00132   -0.431452  -1.13069   -0.319638   -0.416622 
H -3.33594    -1.15559   -1.72408    0.194989   0.00192687  0.177469 
H  0.00982043 -1.27216   -0.334015   1.16438   -0.433732    0.486082 
H -0.728668    1.44467   -1.34382   -0.324926   0.495533   -0.223795 
H  1.14944     3.04086   -2.02786   -0.0273898 -0.0425998  -0.111183 
H  3.36712     3.25416   -3.05992   -0.25096   -0.711628    0.240796 
H  4.08557    -0.903424  -2.06859   -0.0426903  0.370383   -0.245378 
H  1.86136    -1.05593   -1.14778    0.0138615 -0.360767    0.160717 
H -1.03265    -0.857551   1.88447    0.387149   0.477752   -0.0164015
H -3.02592    -0.981449   3.16013   -0.0189145  0.623625    0.0493547
36
Energy=-230.65002256 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63256  -1.76676    1.57338   1.07828   -0.404841  -0.818506   
N -5.26657  -1.80868    2.1238   -1.16366    0.422557   1.79334    
C -4.73708  -3.10168    2.44504  -0.728388  -1.25253   -1.81726    
C -4.32876  -0.934651   1.63115   1.93316    2.05929   -0.632295   
C -3.73407   0.0725449  2.43285   0.301408  -1.32597   -1.79779    
C -2.65947   0.822128   1.96111   0.980712   0.483628  -0.000694758
C -2.14936   0.674444   0.681629  2.50158   -3.78584   -1.71604    
C -0.783426  0.788737  -0.180597 -0.332668   2.64568    2.27455    
C  0.509629  0.377999  -0.256865 -3.03077   -0.77573    2.09062    
C  1.6216    0.896483  -0.966462  0.49511    1.17739   -1.20173    
C  1.89253   2.28123   -1.01162  -0.951535  -0.295784   0.50159    
C  2.86885   2.81364   -1.79176   1.39231    0.666179  -0.478547   
C  3.69383   1.95979   -2.54862  -0.973713  -0.832608   0.336788   
N  4.75347   2.41727   -3.36346  -0.0955301  0.219258  -1.29828    
O  4.86586   1.99089   -4.5084   -0.177383  -0.0998323  0.930934   
O  5.46258   3.26247   -2.88525   0.65194    0.677353   0.347116   
C  3.46356   0.586659  -2.49475   0.237975  -0.387939   0.154649   
C  2.46544   0.0648792 -1.68986   0.0923225  0.333428  -0.300726   
C -2.7584   -0.32993   -0.128869 -0.855017   1.49378    0.155775   
C -3.83987  -1.02194    0.300395 -1.80588   -0.113859   0.596004   
H -6.91261  -2.80616    1.40847  -0.709736   0.0702589  0.366708   
H -6.52071  -1.39577    0.558372 -0.354884   0.545373  -0.29672    
H -7.41117  -1.16595    2.09115   0.872068  -0.495108   0.104109   
H -4.07982  -3.31907    3.28125  -0.176396   0.866251   0.186362   
H -5.64281  -3.67136    2.48231  -0.379918  -0.975337   1.0617     
H -4.27926  -3.57028    1.54036   0.571085   0.308218   0.165271   
H -3.93567   0.122331   3.45862  -0.636186   0.23467    1.04248    
H -2.21417   1.53018    2.65902   0.0288153 -0.0661718 -0.228054   
H -1.06827   1.68922   -0.663675  0.402874   0.822105  -1.39853    
H  0.721884 -0.48059    0.352916  0.290924  -0.567015   0.154651   
H  1.28694   2.93722   -0.398067 -0.0463562 -0.04165   -0.118736   
H  3.06036   3.90197   -1.79556  -0.108357  -0.767597  -0.0881048  
H  4.10569  -0.121915  -3.02033  -0.148706   0.446064  -0.0358332  
H  2.29008  -0.986342  -1.68819  -0.0128801 -0.506049   0.0528525  
H -2.56076  -0.347728  -1.18403   0.490765  -0.257702  -0.194033   
H -4.45983  -1.54311   -0.422189  0.366635  -0.519916   0.106401   
36
Energy=-229.634781159 Properties=species:S:1:pos:R:3:forces:R:3
C -0.643695   4.03319  -3.86486   -0.723924  -0.530059   -0.615771 
N -1.81064    3.93749  -2.96805    2.30445    2.27997    -0.707959 
C -3.04919    4.06665  -3.67517   -1.70162    0.399105    1.64306  
C -1.74733    2.99427  -1.97184   -0.281289  -1.66265     2.15652  
C -1.73747    3.34121  -0.596942  -1.23217   -1.56033    -1.57467  
C -1.85706    2.36516   0.389063   0.135283  -0.734283    1.17641  
C -1.93379    1.01312   0.0971784  2.2317    -3.51833    -3.56602  
C -1.64043   -0.574467  0.477492  -0.838757   2.70963     4.08415  
C -0.710188  -1.55771   0.597543  -0.456824   2.37871    -2.22577  
C -0.536815  -2.54228   1.60105   -1.22999   -1.01062     0.786174 
C -1.61791   -3.05252   2.35194   -0.275681   0.69545    -0.515459 
C -1.45017   -3.91169   3.39066   -0.0368382 -0.943002    1.03047  
C -0.15742   -4.36979   3.70918   -0.197646   0.94683    -0.571923 
N  0.106637  -5.27263   4.76308   -1.04025   -0.0955009   0.980879 
O -0.534251  -5.18568   5.80567    0.219256   0.163648   -0.721981 
O  0.935451  -6.117     4.54861    0.823549  -0.586482   -0.0365899
C  0.921001  -3.90256   2.96077    0.286629  -0.262383   -0.420676 
C  0.727068  -3.03009   1.90364   -0.0423218 -0.0539192   0.422299 
C -1.92922    0.664693 -1.28672    0.752643   1.0513     -0.0581256
C -1.7547     1.60112  -2.24868    0.387413   1.30713    -1.07627  
H -0.776591   4.94431  -4.44639    0.491711   0.379308    0.395707 
H -0.834133   3.25986  -4.60385    0.649805  -0.618106   -0.538152 
H  0.383846   3.8999   -3.46278   -1.09691    0.318435    0.183962 
H -3.11789    4.39907  -4.70632    0.748862  -0.209637    0.123488 
H -3.58453    3.15495  -3.50642   -0.537336  -1.09327    -0.715673 
H -3.68802    4.75309  -3.06827    0.313034   0.317502   -0.425721 
H -1.86534    4.33655  -0.299795   0.23307    1.19007     0.194714 
H -1.9085     2.71547   1.41928    0.243131  -0.206133   -0.0884309
H -2.43008   -0.522008  1.18394   -0.851175  -1.41163     1.38947  
H -0.0186789 -1.59425  -0.223761   0.975206   0.161186    0.026073 
H -2.61788   -2.73474   2.0825     0.0759171 -0.00360196  0.0451239
H -2.32004   -4.29933   3.95121    0.668409   0.261941   -0.312555 
H  1.93583   -4.26506   3.13214   -0.414382   0.0537489   0.22525  
H  1.57082   -2.66443   1.36494    0.403421   0.0980642  -0.296291 
H -1.76904   -0.357706 -1.57268   -0.421688  -0.226786   -0.237502 
H -1.45199    1.29201  -3.24412   -0.564685   0.0146976  -0.158206 
36
Energy=-229.114385062 Properties=species:S:1:pos:R:3:forces:R:3
C -4.17372   0.204636 -4.79992    1.10554    0.384573     0.765666 
N -4.74698   0.107289 -3.44846   -1.06857    1.074       -3.30229  
C -5.70202  -0.960759 -3.43485   -1.80478    0.393665     2.11824  
C -3.93135   0.228362 -2.35019    1.40454    0.25197      2.16814  
C -4.08822   1.26788  -1.39855    0.242425  -2.50563     -0.126144 
C -3.36975   1.2615   -0.205683   0.737722   0.350764     1.16983  
C -2.43112   0.28849   0.0964835  3.79372   -3.27627     -2.73901  
C -1.02667  -0.239917  0.830101  -1.53009    3.74889      3.00973  
C  0.331295 -0.28795   0.818411  -2.95821   -0.109546    -2.99629  
C  1.32933  -0.119823  1.8154     0.395673  -0.780163     2.38764  
C  1.60541  -1.1359    2.75579   -0.71045   -0.13448     -0.743597 
C  2.41065  -0.941324  3.83235    1.11966    0.0365679    1.16303  
C  3.05242   0.300352  4.00226   -0.398204   0.000267551 -1.30634  
N  3.93407   0.567465  5.07346    0.818353   0.717761     0.164314 
O  4.96351   1.20768   4.88457   -0.873639  -0.471796    -0.250288 
O  3.57079   0.175821  6.15074   -0.0708395 -0.49912      0.9899   
C  2.81807   1.30766   3.06855    0.531531   0.0716594   -0.423255 
C  1.99667   1.08668   1.97639   -0.249346  -0.099936     0.339163 
C -2.26423  -0.749241 -0.868844  -0.418515   0.93408     -0.992705 
C -2.9151   -0.719236 -2.05552   -0.808816   0.31861     -1.56076  
H -3.61268  -0.71303  -4.97051   -0.227942  -0.454218    -0.75773  
H -3.38462   0.9498   -4.75038   -0.0259174  0.549735    -0.178743 
H -4.86684   0.470586 -5.62704    0.212873  -0.413927     0.964209 
H -5.9624   -1.55232  -4.30706    0.715998   0.348671    -0.184916 
H -5.45201  -1.57055  -2.59109    0.357665  -1.29165      0.301019 
H -6.65074  -0.516278 -3.04753   -0.100121  -0.0691288   -0.598918 
H -4.89542   1.93074  -1.46482   -0.719814   0.917044    -0.394997 
H -3.59366   2.05749   0.503517   0.295611  -0.0303089   -0.113963 
H -1.53158  -0.139157  1.75762    0.728458  -0.259897     2.17972  
H  0.742964 -0.501211 -0.150665   0.481504   0.497449    -0.794277 
H  1.1465   -2.10551   2.60489   -0.0525905  0.0933883    0.0705291
H  2.6131   -1.76218   4.54395   -0.13424    0.635396    -0.421298 
H  3.32986   2.26973   3.12464   -0.126065  -0.366496     0.266513 
H  1.81014   1.8821    1.29203   -0.0591445  0.36329     -0.346466 
H -1.41466  -1.40209  -0.799898  -0.208426  -0.517168     0.0293781
H -2.55334  -1.32961  -2.87691   -0.395541  -0.408049     0.144965 
36
Energy=-228.730525997 Properties=species:S:1:pos:R:3:forces:R:3
C  0.810063   3.53129  -3.86528   -0.193028   0.847694    0.565336  
N  1.51413    3.26429  -2.59702    0.157307  -0.0261435  -2.65747   
C  1.85631    4.46703  -1.89476    2.22404   -0.468361    0.847808  
C  1.02677    2.23209  -1.83337   -0.722268  -2.11478     1.78434   
C  1.78462    1.06476  -1.56165   -1.43994    1.6801      1.16479   
C  1.3401     0.12054  -0.639692  -0.293525  -1.25071     0.794687  
C  0.124685   0.230355  0.0159118 -5.30592    2.55453    -0.624579  
C -1.26041   -0.344104  0.803846   4.03606   -3.70325     0.687419  
C -2.55214   -0.765506  0.784566   0.939166   1.68802    -2.46476   
C -3.17832   -1.94365   1.30383    0.188544   0.158056    1.60021   
C -4.44366   -2.47111   0.966698   0.451148   1.21866    -0.837612  
C -5.05609   -3.4367    1.70006   -0.441844  -1.37424     0.374784  
C -4.39152   -3.98857   2.81195    0.701109   0.911761   -0.151963  
N -4.93353   -5.01795   3.61365   -0.454083   0.320343    1.07209   
O -4.78113   -4.98463   4.8306     0.297603   0.0983768  -0.830019  
O -5.57738   -5.85364   3.03661   -0.569943  -0.840201   -0.440182  
C -3.12815   -3.50398   3.1443     0.650269  -0.150876    0.00376996
C -2.52058   -2.52203   2.38077   -0.597983  -0.805336    0.722559  
C -0.64333    1.39882  -0.269458   0.654261   0.175427   -1.46891   
C -0.246519   2.29151  -1.20668    0.579652   0.976193   -1.42019   
H  1.49692    4.10004  -4.49037    0.203114  -0.529935   -0.420379  
H  0.0788588  4.2842   -3.58447   -0.941221   0.152914   -0.35351   
H  0.289562   2.70755  -4.3999     0.86532    0.339282    0.69324   
H  1.49114    5.45737  -2.14847   -0.58972   -0.385754   -0.356278  
H  1.73037    4.24222  -0.855595  -0.705532   0.33183     0.920962  
H  2.97192    4.5137   -1.92406   -0.218712   0.444296   -0.43672   
H  2.78208    0.99562  -1.87089    0.979648  -0.13111    -0.725861  
H  2.00846   -0.715154 -0.435716  -0.272755  -0.0493419  -0.100155  
H -0.577728  -0.803083  1.47367   -0.345236  -1.51789     1.78817   
H -3.18701   -0.168486  0.15642   -0.544777  -0.00598732 -0.765405  
H -4.93942   -2.07827   0.0872561 -0.0635355  0.0923526   0.100706  
H -6.04318   -3.83399   1.40177    0.683967   0.285706    0.292366  
H -2.54878   -3.93225   3.96379   -0.474615   0.0449649  -0.108337  
H -1.56641   -2.14743   2.67242    0.371899   0.0485907   0.142244  
H -1.67306    1.43974   0.0317404 -0.0152364  0.566376    0.236098  
H -0.96998    2.98757  -1.61924    0.206768   0.41845     0.370758  
36
Energy=-231.714744791 Properties=species:S:1:pos:R:3:forces:R:3
C  2.00716   2.99062   -4.08995   -0.596116   -1.31765    -0.00743982
N  0.614099  2.82092   -3.64073    0.0755626   2.17418    -0.0696987 
C -0.361025  2.48835   -4.6383     1.30374    -1.4523     -1.40927   
C  0.383717  2.21749   -2.42874   -0.583786   -0.883643    2.67823   
C -0.215425  2.90222   -1.34109    0.19025    -1.96002    -0.890454  
C -0.602593  2.21967   -0.190692  -0.477077   -0.0070963   0.486741  
C -0.379066  0.863852  -0.0149571 -1.99853    -2.13204    -1.3568    
C -1.03503  -0.238698   0.832105   0.238156    1.8357      1.32055   
C -2.29561  -0.519254   1.25486    0.25402     1.26444    -2.13432   
C -2.82281  -1.54722    2.10043    0.541378   -0.254632    0.779565  
C -4.18233  -1.83918    2.34423    0.282752    0.966908   -1.08797   
C -4.5901   -2.64472    3.35916   -0.513963   -0.952982    0.819551  
C -3.62907  -3.27061    4.17597    0.0890191   0.86321    -0.603138  
N -3.96619  -4.13185    5.24372   -1.32262     0.0704329   0.259092  
O -5.06029  -4.01983    5.78751    0.547986    0.144663   -0.458929  
O -3.15179  -4.96837    5.53161    0.658652   -0.665177    0.449798  
C -2.28001  -3.02052    3.93325    0.573177   -0.41238    -0.339275  
C -1.88623  -2.19912    2.89085   -0.388529   -0.543701    0.968037  
C  0.236979  0.179007  -1.10494    0.83068     0.619685    1.46363   
C  0.668979  0.844667  -2.20176    0.961157    1.30134    -0.784986  
H  1.99595   2.7845    -5.15924    0.372365    0.678421   -0.173534  
H  2.53807   2.12847   -3.69596    0.65767    -0.00822087  0.361671  
H  2.56395   3.91191   -3.81343   -0.940568   -0.414931   -0.140917  
H -1.40824   2.77357   -4.61603    0.317511    0.466961    0.749099  
H  0.139358  2.85015   -5.51294   -0.588646    0.834941   -1.08996   
H -0.325857  1.3948    -4.86311   -0.462315   -0.108303    0.482187  
H -0.580188  3.87559   -1.46284    0.031843    1.24928    -0.1563    
H -1.11623   2.80221    0.5732     0.115642   -0.249796   -0.0226867 
H -0.212129 -0.686881   1.32945    0.548656   -1.0401      0.246764  
H -3.05116   0.0649851  0.763059  -0.504652    0.320704   -0.184175  
H -4.92242  -1.39261    1.69127    0.00702355  0.0644219   0.0691254 
H -5.66268  -2.85986    3.51554    0.780165    0.15962    -0.0149331 
H -1.49439  -3.5198     4.50261   -0.472739    0.121459    0.0794305 
H -0.849577 -2.00031    2.74374    0.393734   -0.0395903   0.00588587
H  0.629812 -0.808577  -0.952982  -0.410782   -0.464868    0.0078392 
H  1.39      0.372592  -2.86158   -0.510818   -0.228946   -0.302402  
36
Energy=-228.181746809 Properties=species:S:1:pos:R:3:forces:R:3
C -6.42473  -1.10016   -2.14269     1.40312   -0.0178893  0.0820678
N -6.0511   -0.597458  -0.810801   -1.27611   -0.264742  -0.854991 
C -6.38616  -1.49065    0.26796    -2.89818   -0.535102  -0.545501 
C -4.81877  -0.0216363 -0.621309    2.51569    1.53749    0.244256 
C -4.66523   1.3341    -0.235014    0.926323  -2.20048    0.18174  
C -3.41884   1.83935    0.126104    1.25162    0.708034   0.614316 
C -2.26138   1.07979    0.0766436   1.70988   -5.92857    0.577487 
C -0.621712  0.589973   0.372565    0.530592   5.19216    1.21995  
C  0.435723 -0.229333   0.611487   -4.40234   -0.320876  -0.119868 
C  1.82925   0.0136993  0.713008    1.44981    1.50886    0.242571 
C  2.34456   0.984109   1.59942    -1.16466   -0.173398  -0.109931 
C  3.65367   1.34655    1.61147     1.62069    0.293423   0.200423 
C  4.56054   0.696671   0.752558   -1.52907   -0.153956  -0.300845 
N  5.94093   0.993579   0.70706     0.887211   1.57466   -0.0149901
O  6.30862   2.07411    0.256989   -0.553526  -0.756654   0.254461 
O  6.68244   0.166776   1.16799     0.458706  -0.63186    0.0935762
C  4.07835  -0.286334  -0.109183    0.233333  -0.515946   0.19456  
C  2.74079  -0.643042  -0.10229     0.0827803  0.396416   0.0477596
C -2.41561  -0.28059   -0.326054   -1.50724    0.465999  -1.66303  
C -3.61268  -0.763336  -0.73436    -1.72572   -0.217566  -1.17092  
H -6.15513  -2.15522   -2.15503    -0.650595  -0.467262  -0.297049 
H -5.7122   -0.673383  -2.84309    -0.137082   0.456202  -0.356039 
H -7.45406  -0.892771  -2.50702     0.638436  -0.128132   0.800579 
H -5.73067  -2.11476    0.867388    0.761883   0.403341  -0.433769 
H -7.00413  -0.856329   0.869641   -0.0566776  0.299923   1.51232  
H -7.18071  -2.15703   -0.147103    0.629853  -0.144939   0.169346 
H -5.50196   1.91665    0.00132375 -0.998191   0.698745  -0.180718 
H -3.39248   2.87106    0.47476     0.130681  -0.123216  -0.0755991
H -0.45891   1.63597    0.3035      2.38666    1.18523   -0.113445 
H  0.154697 -1.25347    0.773414    0.108912  -0.834922  -0.106454 
H  1.65703   1.45609    2.29083     0.0164187  0.0274928 -0.11934  
H  4.02528   2.10335    2.32583    -0.228447  -0.492848  -0.55858  
H  4.74601  -0.856175  -0.757372   -0.0492908  0.395248   0.204882 
H  2.39109  -1.3772    -0.791164   -0.12894   -0.391114  -0.296733 
H -1.54738  -0.853877  -0.591098   -0.283241  -0.504996   0.135811 
H -3.64751  -1.68091   -1.3131     -0.153292  -0.338748   0.541684 
36
Energy=-228.691030937 Properties=species:S:1:pos:R:3:forces:R:3
C -5.68246  -3.29954    0.846381    0.829295   0.547523   -0.526007 
N -5.63491  -1.85756    1.13326    -2.52585   -0.72604    -0.878019 
C -6.15717  -1.53248    2.42502     1.65631   -0.117405    1.56838  
C -4.55633  -1.11533    0.718669    1.8542     1.58792    -0.984128 
C -4.68179  -0.0378852 -0.194669    1.0964    -0.510987    2.21063  
C -3.60755   0.808986  -0.455423    1.01055    0.937832   -0.558603 
C -2.35493   0.62219    0.105974    3.26906   -4.31273     2.26693  
C -0.672336  0.726196   0.145243   -1.62844    3.88626    -3.16915  
C  0.546933  0.213205  -0.165784   -4.33687   -1.29522     0.230037 
C  1.63293   0.886174  -0.8007      1.69213    1.19562     0.28581  
C  1.98076   0.945091  -2.16763    -1.47249   -0.882843    0.594488 
C  3.13913   1.50182   -2.6075      1.23735    0.784369   -0.475787 
C  4.01424   2.10264   -1.68246    -1.25961   -0.128982    0.658434 
N  5.21788   2.73501   -2.06644     0.661978   0.925367    0.381112 
O  5.51294   3.83589   -1.61223    -0.582453  -0.871754   -0.148306 
O  5.92238   2.09821   -2.80404     0.594441  -0.344199   -0.829532 
C  3.67537   2.08298   -0.331097   -0.0252074  0.665825    0.278938 
C  2.48775   1.51359    0.0951555   0.902318   0.0155652  -0.509704 
C -2.22668  -0.471236   1.01403    -1.22116   -0.808064   -0.693402 
C -3.24843  -1.33318    1.22805    -1.45543   -1.23199    -0.0683183
H -4.82265  -3.75398    1.33648    -0.179646  -0.684898    0.589484 
H -5.43499  -3.41615   -0.205074   -0.334418   0.00631177 -0.397239 
H -6.64409  -3.81891    1.04832     0.74474    0.766794    0.115795 
H -7.09223  -1.00109    2.57261    -0.146543  -0.0456639  -0.717399 
H -6.15042  -2.48495    2.91393    -0.918461  -0.675033    0.822115 
H -5.38726  -1.01653    3.04844    -0.297861   0.38631    -0.467981 
H -5.6263    0.278068  -0.516236   -1.08035    0.0273703  -0.584654 
H -3.80032   1.65288   -1.11677     0.217296  -0.199211   -0.0772183
H -0.814231  1.77694    0.110872    1.65612    1.78884    -0.347004 
H  0.621401 -0.844864   0.00452096  0.363535  -0.679631   -0.53936  
H  1.28963   0.521078  -2.88601     0.0531512 -0.0587169   0.0384553
H  3.37549   1.53964   -3.68633    -0.113438  -0.0499771   0.785749 
H  4.29185   2.57894    0.420322    0.0597516 -0.157856   -0.438439 
H  2.26489   1.48524    1.13696    -0.102178   0.0741564   0.450549 
H -1.24809  -0.7984     1.31078    -0.0830636 -0.0289871   0.607268 
H -3.04277  -2.3045     1.66661    -0.135154   0.214131    0.526075 
36
Energy=-232.444362264 Properties=species:S:1:pos:R:3:forces:R:3
C  1.35287   -3.66026    3.72267  -0.0227069  1.38421    0.921917  
N  0.0947958 -2.8918     3.74686  -1.11571   -1.79337   -0.90913   
C -0.342685  -2.32483    4.9916    2.48977   -0.251916   1.37117   
C -0.167106  -2.0701     2.67806  -0.722498   1.52769   -2.37036   
C -1.26269   -2.28656    1.80419   0.79532    1.79251    0.98713   
C -1.61068   -1.34031    0.843618 -0.373893  -0.444151  -0.182089  
C -0.887617  -0.175407   0.645445  1.79595   -0.0483703  0.355419  
C -0.97207    0.753077  -0.452545 -1.79017   -0.0546    -0.153071  
C -1.5948     0.518623  -1.63735   0.716359  -0.459687   1.42157   
C -2.0982     1.47211   -2.55665   0.311508   0.696932  -0.512188  
C -2.22609    2.8541    -2.29835   0.38589   -0.452263   0.835019  
C -2.78597    3.71825   -3.18437  -0.250072   1.03585   -0.767628  
C -3.20839    3.24501   -4.44139   0.342487  -1.01664    0.198945  
N -3.76472    4.07957   -5.43648  -0.556079  -0.488876  -0.43107   
O -4.12445    3.60262   -6.50812   0.42143    0.0937384  0.657883  
O -3.90489    5.23393   -5.13036  -0.122243   1.28954   -0.00266876
C -3.06307    1.88945   -4.72904   0.366178  -0.545296  -0.266869  
C -2.48612    1.02681   -3.81289  -0.75511    0.464439  -0.386019  
C  0.223278   0.0340876  1.51643  -0.189348  -0.368534  -1.30181   
C  0.603198  -0.906554   2.41286   0.328111  -1.38135    0.541425  
H  1.46273   -4.08223    4.7206   -0.118353  -0.693533  -0.22722   
H  2.12638   -2.89742    3.71002   0.878466   0.0409078 -0.379279  
H  1.54923   -4.38387    2.90224  -0.875763   0.6104     0.611473  
H -1.29994   -1.85261    5.1895   -0.0493737 -0.407522  -1.01173   
H -0.162017  -3.16086    5.63555  -0.8014    -0.675245   1.10085   
H  0.446615  -1.63717    5.38117  -0.308661   0.59373   -0.242455  
H -1.95996   -3.04103    2.00401  -0.46426   -1.17775    0.15232   
H -2.50373   -1.54742    0.255172  0.276955   0.135562  -0.0540013 
H -0.731698   1.75092   -0.184395  0.350153   0.755293   0.106416  
H -1.69559   -0.5258    -1.86774  -0.38952   -0.232656  -0.326516  
H -1.86356    3.22869   -1.34874  -0.132096   0.0104427 -0.0583906 
H -2.8615     4.79629   -2.95356  -0.0348787 -0.763178  -0.219508  
H -3.32595    1.4808    -5.70605  -0.100202   0.399468   0.271385  
H -2.41265   -0.0107757 -4.04492   0.120346  -0.452996  -0.173055  
H  0.942964   0.79485    1.27973  -0.131452   0.531856   0.0265076 
H  1.6017    -0.866012   2.83646  -0.275139   0.34536    0.415635  
36
Energy=-232.45653648 Properties=species:S:1:pos:R:3:forces:R:3
C -5.29563    3.41212  -1.99983    2.23367      1.57724    -0.423802 
N -4.90796    2.09204  -2.4472    -0.84497      2.15761    -2.88153  
C -6.20377    1.51799  -2.50662    0.0635745   -2.74234    -0.357804 
C -3.8258     1.48921  -1.84168    1.70999     -0.333408    0.832189 
C -3.79726    1.1266   -0.48147   -1.05855     -0.904432   -0.587719 
C -2.70224    0.561736  0.110467   0.935481     0.165168   -0.963127 
C -1.50611    0.394946 -0.643417   0.000240838 -0.546905    1.81942  
C -0.284478  -0.173053 -0.0829608  0.00579951  -0.403811    0.343156 
C -0.0904259 -0.825916  1.08761   -1.07138      0.938201   -0.335485 
C  1.10411   -1.38627   1.61336   -0.091356    -1.54398     1.29022  
C  2.31502   -1.41922   0.954215   0.944184     0.146433   -1.06048  
C  3.39745   -2.15985   1.40266   -0.0179154    0.300328    0.321624 
C  3.32192   -2.81781   2.64498   -0.170373     0.385602   -1.35923  
N  4.44337   -3.56468   3.10343   -0.288925     1.07431    -1.29086  
O  5.42751   -3.48971   2.39774    0.610902    -0.421655    0.285286 
O  4.31676   -4.1814    4.11504    0.256396    -0.9064      1.23452  
C  2.12416   -2.81077   3.32486   -0.557185     0.707649    0.261248 
C  1.0331    -2.13792   2.83142   -0.0567715    0.713255   -0.748988 
C -1.48386    0.746969 -1.96768   -1.69933      0.738333   -0.554465 
C -2.62485    1.3171   -2.54174    0.0223152    0.40969    -1.01912  
H -4.43675    3.9732   -1.65894    0.740253     0.510393   -0.422576 
H -5.75177    3.19298  -1.10821   -2.17829      0.407354    2.41024  
H -5.88892    4.07661  -2.6755     0.48422     -1.1028      0.281233 
H -6.95625    2.0555   -3.11059    0.755885    -0.197908    0.41098  
H -6.06793    0.503724 -2.8613    -0.295951    -0.495113   -0.861994 
H -6.50952    1.33041  -1.50155   -1.30638      0.232964    1.10913  
H -4.76945    1.02306  -0.0113388  0.165788     0.503886    0.439864 
H -2.7492     0.281532  1.13422    0.0878448   -0.206925    0.51406  
H  0.555089  -0.115472 -0.749021   0.271999     0.141612   -0.259229 
H -0.935506  -0.936212  1.74695   -0.250531     0.00818479  0.127068 
H  2.36823   -0.858258  0.0119258  0.293918    -0.366805    0.418612 
H  4.33784   -2.20135   0.856588  -0.329356     0.054001    0.0780425
H  2.0451    -3.19695   4.30835    0.104111    -0.693134    0.559701 
H  0.112542  -2.15947   3.39665   -0.0133544    0.0535558  -0.0824991
H -0.636948   0.545579 -2.56735    0.651531     0.0133073  -0.430214 
H -2.58435    1.64811  -3.60502   -0.107475    -0.373469    0.902522 
36
Energy=-232.028824694 Properties=species:S:1:pos:R:3:forces:R:3
C -6.70573   0.145089 -1.01576    1.04652   -2.26175   -0.454545 
N -6.05658   0.71903   0.143199  -1.37432   -0.658336   0.209714 
C -6.7145    1.97843   0.214528  -0.561203   0.468368   1.61055  
C -4.68015   0.659457  0.198223   2.27682   -0.87965   -0.0924746
C -3.83526   1.33459  -0.703347  -0.801004   1.13927    0.746937 
C -2.47274   1.23568  -0.655455  -0.24175   -0.968556   1.02479  
C -1.86661   0.359594  0.288977   1.10206    1.26414   -1.93832  
C -0.386902  0.329352  0.162338   0.621067  -1.43022    1.05552  
C  0.341487 -0.812378  0.157577  -1.67038   -0.590932   0.35377  
C  1.73104  -1.1306    0.254404   1.49184    0.0868604 -1.87473  
C  2.5891   -0.256875  0.888574   0.554758   1.14922    0.577164 
C  3.9678   -0.333092  0.767329   0.257685  -0.584638   0.325991 
C  4.54519  -1.41212   0.0714295 -0.912522   1.30242    0.259433 
N  5.9624   -1.47861  -0.042074  -0.654208  -0.0445143  1.31745  
O  6.55708  -1.41383   1.01354    0.511205   0.117199  -0.102444 
O  6.42521  -1.59693  -1.13365    0.784175  -0.22581   -1.08555  
C  3.71592  -2.29814  -0.579879  -0.553322  -0.335958   0.332424 
C  2.35006  -2.16697  -0.517889  -1.028      0.597708   0.820775 
C -2.65115  -0.328464  1.17733   -1.01475    0.328419  -0.417293 
C -4.04185  -0.198639  1.10279   -0.660051  -0.488472   0.471266 
H -5.98964  -0.276674 -1.70714    0.506588  -0.88423   -0.0243688
H -6.97455   1.00122  -1.51157   -1.77887    1.40649   -2.00481  
H -7.53164  -0.597491 -0.887269   0.661113   0.763676   0.462498 
H -6.60015   2.70319  -0.611027   0.195233  -0.166755   0.260536 
H -7.74913   1.68207   0.335757  -0.653943   0.366601  -0.413689 
H -6.51789   2.38805   1.18013    0.725581   1.01438    0.606504 
H -4.29043   2.17023  -1.22431    0.0718165 -0.333107  -0.590322 
H -1.88497   1.79203  -1.34379    0.438777   0.262006  -0.275568 
H  0.16115   1.25209   0.166791  -0.143993   0.442278  -0.122469 
H -0.191226 -1.74744   0.103455  -0.729813  -0.202459  -0.0790316
H  2.11848   0.548571  1.46752    0.45468   -0.260072  -0.225397 
H  4.63262   0.381436  1.2487    -0.265528  -0.14046   -0.0932446
H  4.09318  -3.18261  -1.02486    0.524637  -0.387945  -0.597479 
H  1.73679  -2.88366  -1.0448    -0.0746937  0.0760931  0.0286837
H -2.21681  -0.91092   1.94512    0.335133  -0.560993   0.474263 
H -4.67638  -0.79957   1.79416    0.558651   0.619726  -0.546541 
36
Energy=-231.11362737 Properties=species:S:1:pos:R:3:forces:R:3
C -2.924     1.44658   -5.19061   1.53606   -2.38738    0.0129026
N -3.61403   1.54627   -3.92182  -1.08152   -1.25689   -2.01144  
C -4.31643   2.77211   -4.06079  -0.427103   1.39543    2.30423  
C -2.89113   1.2135    -2.79585   1.15138   -1.06924    1.61518  
C -1.77848   1.94642   -2.34054  -1.28694    1.03202    0.0980227
C -1.05187   1.58141   -1.24174  -0.673139  -1.32831   -0.0205109
C -1.37061   0.372348  -0.560973  2.33721    1.38523    0.0823503
C -0.392942 -0.0600417  0.469686 -1.75177   -0.946632   0.769291 
C -0.81783  -0.79473    1.52506   1.32417   -0.270704  -2.74158  
C  0.122214 -1.43483    2.43934  -1.62113    0.946505   3.12857  
C  0.996003 -2.50148    2.41495  -0.0162702 -0.415294  -1.32346  
C  1.52992  -3.06493    3.56332   0.234941   0.473158   0.636641 
C  1.28066  -2.46455    4.81208  -0.114662  -0.448331  -1.85352  
N  1.86292  -3.04277    5.97513  -1.13636   -0.505143  -0.0334851
O  1.22331  -3.95842    6.4491    0.339979  -0.08228    0.285953 
O  2.88788  -2.58544    6.37517   0.988066   0.246724   0.567852 
C  0.40611  -1.40224    4.87188   0.295324   0.610113  -0.135509 
C -0.17932  -0.901352   3.73478   0.580163  -0.545416  -0.569954 
C -2.43727  -0.38035   -0.977843 -0.563412   0.807199  -0.983113 
C -3.16186   0.02669   -2.10289  -0.748554  -0.455567  -0.347922 
H -1.85257   1.53059   -5.07379   0.825569  -0.694366   0.321284 
H -3.15175   2.37103   -5.57087  -0.0063869  0.842589  -2.92975  
H -3.12392   0.594632  -5.88651  -0.219893   0.473116   0.856171 
H -5.40814   2.73095   -4.22323   0.564746  -0.260521   0.0551686
H -4.07143   3.37132   -3.19252  -0.76898    0.379271   0.902395 
H -3.78625   3.30561   -4.81784  -1.0069     1.55211   -0.428842 
H -1.71881   2.96707   -2.7033    0.572851  -0.117108  -0.345994 
H -0.239745  2.19024   -0.927776  0.444585   0.230138   0.302395 
H  0.657611  0.15411    0.421703  0.0372642  0.372425  -0.410114 
H -1.86122  -1.06101    1.56379   0.0050572 -0.0043313  0.473224 
H  1.21639  -2.92371    1.42572   0.0452188 -0.0263938  0.513447 
H  2.19463  -3.92598    3.53171  -0.218005   0.243093  -0.184159 
H  0.268431 -0.849887   5.76551  -0.218563   0.0432826  0.885723 
H -0.86035  -0.0676817  3.82738   0.0224545 -0.0764619 -0.0714901
H -2.74685  -1.23037   -0.431006 -0.116935  -0.771528   0.212832 
H -3.99604  -0.615998  -2.46737   0.671486   0.629492   0.3672   
36
Energy=-231.611428699 Properties=species:S:1:pos:R:3:forces:R:3
C  1.34238  -1.95578    4.67975   -2.28624    -1.29361   -0.625315 
N  1.97417  -1.26434    3.57542    0.517986   -2.84638    1.15401  
C  2.9019   -0.463661   4.29032    1.80814     1.97432   -1.75128  
C  1.13308  -0.770889   2.60064   -1.42793     0.382012  -1.54212  
C  0.202007  0.261094   2.82555    1.4524      0.700066   0.231107 
C -0.648819  0.713705   1.85613    0.482568   -1.12617   -0.732658 
C -0.662148  0.0772338  0.582711  -2.236       1.77476    0.829913 
C -1.75181   0.577653  -0.299816   0.706426   -0.95034   -1.72592  
C -2.016    -0.0358576 -1.47792    1.1378     -1.11742    0.232825 
C -2.84346   0.183651  -2.63236   -2.55528     0.104929   0.466689 
C -2.98789   1.47522   -3.09371   -0.0275326   1.4748    -0.182567 
C -4.00763   1.86018   -3.94999    0.222646   -0.262216  -0.427714 
C -4.87319   0.885452  -4.48165    0.888262    1.46332    1.00006  
N -5.90061   1.31658   -5.36768    0.470601   -1.82162    0.417134 
O -6.50121   0.404324  -5.89611   -0.64079     0.188611  -0.556279 
O -6.07951   2.48608   -5.50905   -0.438636    1.21757   -0.412504 
C -4.76044  -0.412654  -4.03541    0.790918   -0.49491   -0.151997 
C -3.79483  -0.7679    -3.12546    1.25042     0.402863   0.473672 
C  0.217546 -0.94118    0.323737   0.7064     -0.113109   1.1383   
C  1.07777  -1.37463    1.33793    0.599632   -0.729711  -0.119659 
H  0.371119 -1.54099    4.91058   -1.05259    -0.0928579 -0.319185 
H  1.90533  -1.57211    5.44587    0.517503   -0.869178   2.58406  
H  1.24592  -3.06966    4.68528    0.326477    0.833341  -0.506777 
H  3.29905  -0.887077   5.22995    0.132778    0.512526  -0.982208 
H  3.69863  -0.25237    3.58778    1.01149    -0.083949  -0.114562 
H  2.47905   0.510065   4.39934   -0.380604    1.1656     1.09679  
H  0.404906  0.885013   3.68952   -0.590437   -0.200729   0.311325 
H -1.30997   1.5159     2.07559   -0.376382    0.425639  -0.0197184
H -2.32792   1.4539    -0.0715194  0.13178     0.187928   0.463689 
H -1.48198  -0.944659  -1.70146    0.482986   -0.506181   0.445065 
H -2.27121   2.21062   -2.70515   -0.453807   -0.145086  -0.281369 
H -4.12815   2.88937   -4.28243    0.0908075  -0.255132   0.163607 
H -5.3127   -1.19965   -4.4807    -0.79806    -0.335378  -0.200071 
H -3.74261  -1.79729   -2.80141    0.0473387   0.0591694  0.104374 
H  0.287421 -1.36372   -0.642694   0.00614954 -0.460556  -0.617676 
H  1.75506  -2.23651    1.13747   -0.517225    0.837069   0.156952 
36
Energy=-231.195771412 Properties=species:S:1:pos:R:3:forces:R:3
C -6.69717  -1.29146     0.24844     1.30605   -0.923758    1.87281  
N -6.15108   0.0453857   0.159499   -1.83334    0.580963    2.38281  
C -6.98683   0.64478    -0.821721    0.204523   0.648421   -1.25047  
C -4.77964   0.182967    0.12269     2.22484   -0.163941    0.50779  
C -3.97715  -0.298141   -0.929459   -1.00074    1.08103    -0.546849 
C -2.61497  -0.18405    -0.932299    0.162827   0.325417    1.48935  
C -1.95613   0.37258     0.20038     0.350925  -1.07799    -1.57748  
C -0.49373   0.503523    0.101627    2.1771    -0.579436    0.378868 
C  0.459476 -0.453118    0.20338    -1.17334   -1.57483    -0.799444 
C  1.92261  -0.709693    0.0735113   0.324487   4.10821    -1.29533  
C  2.66702  -0.829232    1.22824     0.0809189 -0.343196    1.23982  
C  4.00368  -0.47019     1.30395     0.452775  -0.655784   -0.497052 
C  4.68487  -0.0786224   0.135773   -1.16365   -0.0035625   1.15092  
N  6.05791   0.284447    0.229127   -0.379893  -1.27186     0.326159 
O  6.77269  -0.566093    0.716808    0.415146   0.240941    0.120261 
O  6.37544   1.35878    -0.176712    0.653354   1.07271    -0.458664 
C  3.96852   0.0582559  -1.03257    -0.246199  -0.738252   -0.336482 
C  2.6253   -0.225194   -1.07765    -0.879654  -0.640566    0.753076 
C -2.69674   0.841312    1.25389    -1.21967   -0.186597   -0.534083 
C -4.08918   0.713116    1.22005    -0.641869   0.163002    0.72557  
H -5.94572  -2.00471     0.557105    0.427292  -0.164578    0.877357 
H -6.79013  -1.52409    -0.745693   -1.1687    -1.63411    -2.50218  
H -7.61497  -1.47973     0.858574    0.713978   0.753677   -0.480989 
H -7.23731   1.71805    -0.749139    0.358714  -0.56261     0.266363 
H -6.53253   0.411789   -1.77687     0.262158   0.699203   -1.10058  
H -7.83879   0.00288261 -0.85286    -1.37811    0.698175    0.134807 
H -4.49875  -0.472874   -1.86449     0.16173   -0.668258    0.0286079
H -2.06362  -0.539517   -1.76803     0.448907  -0.0963413  -0.389728 
H -0.15305   1.51594    -0.00219953  0.145222   0.520981    0.0051237
H  0.136556 -1.47962     0.258829   -1.22087   -0.484372    0.45054  
H  2.12817  -1.18413     2.11656     0.414641   0.308485   -0.201034 
H  4.57159  -0.54097     2.22954    -0.274661  -0.00800837 -0.195936 
H  4.45073   0.244724   -1.95741     0.521511   0.531398   -0.507561 
H  2.10166  -0.103016   -2.01481    -0.0938254  0.0393483   0.11004  
H -2.23321   1.34144     2.06161     0.367394   0.223192    0.681445 
H -4.68228   1.04959     2.1014      0.500027  -0.2171     -0.82786  
36
Energy=-230.801291479 Properties=species:S:1:pos:R:3:forces:R:3
C -6.42902  -0.97519   -2.29077  -0.200816   2.06663   -1.26418   
N -5.15101  -1.63256   -2.46808  -1.88816   -0.699418  -2.39784   
C -5.58279  -2.98539   -2.44287   1.10685   -2.10609    0.979741  
C -4.08547  -1.17747   -1.72065   1.5488     1.22141    1.01164   
C -4.05486  -1.20268   -0.313202 -0.0607039 -1.50003   -0.53663   
C -3.00435  -0.714517   0.412499  0.868627   0.802061  -1.06653   
C -1.92133  -0.0818781 -0.261082 -0.985699   0.017563   1.64494   
C -0.881622  0.641063   0.488795  2.57652   -0.375314   0.454312  
C  0.314444  0.0830562  0.792397  1.04189   -1.31051   -1.45849   
C  1.74218   0.427358   1.13636  -2.364      4.0429     0.66566   
C  2.33234  -0.0887183  2.27092   0.0845925 -1.09224    0.838121  
C  3.27072   0.608116   3.01602   0.46405   -0.163478  -0.578963  
C  3.74781   1.84729    2.54826  -0.874762  -1.5035     0.875285  
N  4.7214    2.52732    3.33324  -0.7236     0.603325  -1.6688    
O  5.12737   3.55108    2.82406   0.612735   0.446395   0.427898  
O  5.04188   2.05659    4.37987   0.606541  -0.262913   1.1854    
C  3.17359   2.39416    1.42215   0.269264  -0.407617  -0.97945   
C  2.18738   1.72915    0.735309 -0.186077  -0.980938   0.0215512 
C -1.91557  -0.0221234 -1.6302   -1.2433    -0.796638  -0.329226  
C -3.00495  -0.537022  -2.34055  -0.239224  -0.0787717 -1.02932   
H -6.53481  -0.217021  -3.05409  -0.323207   0.234422  -0.892262  
H -6.25942  -0.3955    -1.46236  -0.605456   1.52411    2.76098   
H -7.37995  -1.56249   -2.26143   0.989707   0.842199   0.113156  
H -5.34061  -3.63679   -3.30131   0.0756558  0.493642   0.295398  
H -5.21661  -3.40712   -1.51494   0.727953  -1.06801    0.201345  
H -6.62612  -2.92407   -2.22716  -0.433442  -1.4878    -0.656191  
H -4.74362  -1.90082    0.150588 -0.344391   0.517268   0.303252  
H -3.02392  -0.787541   1.47225   0.164789   0.0155843  0.580544  
H -1.00221   1.68181    0.72145  -0.399147   0.320447  -0.00822579
H  0.470665 -0.947997   0.521131 -0.932417  -0.899934  -0.175869  
H  1.98175  -1.07872    2.59091   0.209195   0.464721   0.150545  
H  3.70627   0.201399   3.92658  -0.223764   0.0384446 -0.254158  
H  3.56754   3.26767    0.970026  0.223362   0.884053   0.106161  
H  1.7635    2.19522   -0.142461 -0.116334  -0.07599    0.0851915 
H -1.07916   0.359336  -2.15204   0.530187   0.469762  -0.372783  
H -3.01818  -0.439881  -3.45057   0.0437769 -0.19572    0.967793  
36
Energy=-232.060008713 Properties=species:S:1:pos:R:3:forces:R:3
C -5.04365  -0.644485    4.10224   0.117892   0.101074   0.545511 
N -5.32597  -0.122312    2.7781   -0.511717  -1.18439    1.03284  
C -6.4052   -0.954759    2.36562  -1.4413    -0.596785  -0.373645 
C -4.22426  -0.00370335  1.95755   2.31349    0.670746  -1.01884  
C -3.42557  -1.09459     1.56443  -1.31097   -0.24102   -0.624511 
C -2.31586  -0.953493    0.778829  0.173352   1.40404    0.174679 
C -1.89027   0.349724    0.394931  0.96901   -1.63173   -0.259408 
C -0.72623   0.539087   -0.467668  0.193897  -0.442974  -0.240272 
C  0.32578  -0.272922   -0.728505 -2.68097    0.842377  -0.308626 
C  1.31137   0.0475994  -1.73533   2.72523   -1.31078    1.44257  
C  1.27584   0.348037   -3.08081  -1.1864     0.189373  -0.600048 
C  2.40904   0.368455   -3.87878   0.309471   0.339413   0.332371 
C  3.67634   0.197954   -3.28984  -1.42405   -0.203528  -0.507843 
N  4.83512   0.233746   -4.11542  -1.56976    0.355291  -0.26861  
O  4.62584   0.529003   -5.27351   0.663582   0.0109763 -0.396508 
O  5.88115  -0.0233385  -3.60605   1.46311   -0.241286   0.234859 
C  3.74608  -0.111231   -1.94952  -0.217519   0.442247   0.751185 
C  2.60954  -0.206624   -1.18415  -0.425439   0.256613  -0.642208 
C -2.62957   1.44211     0.766715 -1.41047   -0.573252   0.850488 
C -3.76268   1.25954     1.56621  -0.542554   0.765553   0.435106 
H -5.96676  -0.610684    4.66386  -0.34491   -0.226385   0.260162 
H -4.54267   0.155574    4.50223   2.32344    1.48893    1.64507  
H -4.56547  -1.6367      4.29435  -0.0905699  0.641663  -0.709103 
H -6.26529  -1.73984     1.60143   0.108849   0.509421   0.179568 
H -6.73531  -1.37763     3.30646  -0.544248  -1.09239   -0.598874 
H -7.2142   -0.289953    2.15975  -0.833223   0.398518  -1.23266  
H -3.90036  -2.06664     1.64558   0.454076  -0.172957   0.477142 
H -1.76856  -1.81693     0.489442  0.323095  -0.376686  -0.285488 
H -0.749335  1.48041    -0.982648  0.105803   0.425103  -0.148559 
H  0.34039  -1.24228    -0.258201  0.464748  -0.0193601  0.0683521
H  0.281419  0.526905   -3.5104    0.501579  -0.0645402 -0.0600225
H  2.3632    0.577301   -4.9458   -0.117538  -0.0864423  0.333805 
H  4.67321  -0.143107   -1.43762   0.853472  -0.328895   0.0543816
H  2.7099   -0.452551   -0.136849 -0.087518   0.0166496 -0.0626788
H -2.38313   2.40796     0.414858  0.260784   0.737892  -0.112008 
H -4.33062   2.15546     1.90759   0.414265  -0.802475  -0.368182 
36
Energy=-231.919551816 Properties=species:S:1:pos:R:3:forces:R:3
C -2.35913   -4.83939   2.93539    0.0499691  0.33144     0.984825  
N -2.26053   -4.69389   1.49454    0.85755   -0.739718    1.16501   
C -1.31721   -5.70342   1.15016    0.603221  -1.25758    -0.834919  
C -2.03673   -3.39998   1.07402   -0.200557   2.55829    -0.544554  
C -0.890212  -2.65774   1.41616    0.466083  -1.10624    -0.874036  
C -0.701548  -1.36337   1.01923   -1.2291     0.373363   -0.608058  
C -1.72893   -0.696131  0.293866   1.39217    0.737926    0.491744  
C -1.65281    0.704365 -0.111284   0.807085   0.952201   -0.426165  
C -0.556785   1.42239  -0.45376    0.938601  -1.47973     0.841381  
C -0.302736   2.76133  -0.887568  -0.461055   0.669898   -1.98172   
C -1.16271    3.76997  -0.506867  -1.17312    0.823712    0.478119  
C -1.18148    5.01469  -1.11649    0.429423   0.0960179   0.217271  
C -0.209797   5.32798  -2.08584   -1.61398   -0.456145    1.03143   
N -0.252321   6.62073  -2.68039    1.35625   -1.37355    -0.252549  
O  0.676404   6.84207  -3.42915    0.0476036  0.785534   -0.409986  
O -1.15744    7.34586  -2.40711   -0.850444   1.07001     0.103452  
C  0.659036   4.34033  -2.49401    0.578283  -0.430074    0.571202  
C  0.616834   3.0851   -1.93793   -0.415315  -0.641311    1.12919   
C -2.86852   -1.37564  -0.0492044  0.0688457 -1.74129     0.704294  
C -3.02509   -2.70109   0.369254  -0.852064  -0.57934    -0.156975  
H -2.19223   -5.88077   3.17275    0.148307   0.0320425   0.695161  
H -3.37811   -4.77861   3.03051   -2.74868    1.02861     1.39524   
H -1.78513   -4.22663   3.67371   -0.280503   0.00194063 -0.947295  
H -0.259069  -5.4545    0.954486  -0.475849   0.109232   -0.0662181 
H -1.41121   -6.38946   1.98292    1.24051   -0.614671   -0.519419  
H -1.77694   -6.27682   0.376408   0.265172  -0.255882   -1.50774   
H -0.0363061 -3.24761   1.73206   -0.0516994  0.296474    0.637783  
H  0.197731  -0.862838  1.28297    0.439689   0.396936    0.0492714 
H -2.6044     1.18293  -0.242706  -0.410807   0.119706   -0.0402426 
H  0.403777   0.94055  -0.374903   0.254203  -0.770795    0.00916707
H -1.88002    3.52048   0.286001   0.222589   0.347691   -0.381195  
H -1.88606    5.79174  -0.826663   0.145509  -0.279853   -0.0331304 
H  1.47316    4.55255  -3.13806    0.274058   0.304932   -0.784042  
H  1.31615    2.33985  -2.28855   -0.0813217 -0.069709    0.0471632 
H -3.601     -0.927878 -0.665966  -0.624641   0.360412   -0.30415   
H -3.9754    -3.23206   0.131079   0.883999   0.399509    0.120689  
36
Energy=-231.896237288 Properties=species:S:1:pos:R:3:forces:R:3
C -5.92819   2.87049    1.56064      1.92327    2.2803     -0.888107 
N -5.74117   1.75071    0.6638      -1.66327    2.27656    -0.400896 
C -6.78352   0.926927   1.16378     -0.955089  -2.26803    -1.41397  
C -4.45776   1.28879    0.462267     2.10133   -0.0892669  -0.225827 
C -3.67123   0.708736   1.47587     -1.22798   -1.00344    -0.261402 
C -2.38749   0.288399   1.26643      0.385379   0.396948   -1.42429  
C -1.77676   0.506584  -0.000966809  0.573616  -0.250048    1.49815  
C -0.375543  0.201065  -0.285281     0.25258   -1.22043     0.010545 
C  0.258382 -0.974642  -0.0617376   -1.48907    1.80003    -0.829178 
C  1.57297  -1.26137   -0.561931     1.19621   -2.19129     1.99645  
C  2.19015  -1.03721   -1.77465     -0.53511    0.673893   -0.983514 
C  3.4101   -1.60037   -2.11508      0.398692   0.169862    0.475075 
C  4.127    -2.33789   -1.15378     -1.09655    0.424962   -1.00054  
N  5.38148  -2.90604   -1.51319     -0.543929   1.43401    -0.334274 
O  6.04748  -2.22852   -2.2679       0.483455  -0.288765   -0.220999 
O  5.65989  -3.9669    -1.04758      0.655568  -1.2007      0.43639  
C  3.53519  -2.58646    0.0647829   -0.284228   0.421456    0.576377 
C  2.29022  -2.08859    0.36272     -0.116628   0.467727   -0.697064 
C -2.50046   1.0807    -1.01326     -1.67507    0.452599    0.675663 
C -3.81355   1.49349   -0.764556    -0.652607   0.497904   -0.692967 
H -5.0057    3.41453    1.70798      0.539463   0.776558   -0.56932  
H -6.01292   2.38346    2.45879     -0.760647  -0.146977    2.95581  
H -6.73463   3.61801    1.35834      0.479607  -1.0349     -0.234801 
H -7.42994   1.35695    1.94935      0.38693   -0.546668   -0.605428 
H -7.35777   0.663191   0.284195    -1.04787    0.0177595  -0.241084 
H -6.37093  -0.0244184  1.41585      0.216484  -0.981282    1.03751  
H -4.22463   0.326037   2.32685      0.317785   0.461324    0.421485 
H -1.85229  -0.169357   2.06193      0.437244  -0.263814    0.328249 
H  0.170126  0.948491  -0.82881      0.0556584  0.333589   -0.184514 
H -0.291563 -1.75414    0.439273     0.224741  -0.148723    0.185209 
H  1.63618  -0.417729  -2.49213      0.404056  -0.324555    0.101631 
H  3.87177  -1.43977   -3.08735     -0.237289   0.00178294  0.246667 
H  4.07202  -3.04147    0.856875     0.503134  -0.695861    0.306016 
H  1.86261  -2.30878    1.33022     -0.0268003  0.0687055  -0.0802221
H -2.09663   1.16647   -1.98638      0.343441   0.236677   -0.661722 
H -4.37966   2.0057    -1.57629      0.433509  -0.537914    0.698875 
36
Energy=-231.768347759 Properties=species:S:1:pos:R:3:forces:R:3
C  0.067317  -5.27142  -1.77051   1.27722     1.30198     0.0937861 
N -1.08224   -4.95771  -0.944631  1.79607    -0.37544    -0.15153   
C -2.12264   -5.58835  -1.67809  -1.66856    -0.488007    0.775489  
C -1.16803   -3.63792  -0.554854  0.297143    2.39657     0.788326  
C -1.37112   -2.57278  -1.45302  -1.27276    -0.802021   -0.0485994 
C -1.41825   -1.26663  -1.05266   0.618826   -0.138135    1.32326   
C -1.17868   -0.943307  0.312969  0.00149743  1.12543    -1.50156   
C -1.26141    0.442734  0.771233  0.0152832   0.650148   -0.374505  
C -1.02579    1.60764   0.12193  -2.39252    -2.27896     0.387085  
C -1.40728    2.90198   0.698113  3.34036     1.41804    -0.430313  
C -2.53917    3.68082   0.816716 -1.03487    -0.856251   -0.509526  
C -2.49505    5.03538   1.10746   0.500005    0.199225    0.669243  
C -1.26193    5.63906   1.41884  -1.43018    -1.10772    -0.538713  
N -1.25089    7.02555   1.74101   0.912302   -0.269691   -1.05754   
O -0.666977   7.71426   0.930528 -0.00469537  0.469729    0.22235   
O -1.78683    7.3773    2.74539  -0.589839    0.581983    0.858712  
C -0.111584   4.89069   1.30235   0.189347   -0.3618      0.439641  
C -0.160794   3.56774   0.936307 -0.965862    0.0295331   0.161532  
C -0.962676  -1.94736   1.22034  -0.164056   -1.47393    -0.860132  
C -0.926769  -3.27309   0.775817  0.286721   -0.82067     0.568492  
H -0.0825042 -4.92865  -2.78478   0.218633    0.97482    -0.644474  
H -0.111619  -6.27541  -1.87555   0.972831   -2.92644     0.00207821
H  1.11459   -5.01334  -1.47608  -1.13751    -0.0975035   0.371163  
H -1.92109   -5.85846  -2.72991  -0.334701    0.414629    0.406685  
H -2.3453    -6.46583  -1.08358  -0.0195986  -1.02327    -0.294556  
H -3.02126   -5.02968  -1.5395   -0.849177    0.758366   -0.553472  
H -1.79814   -2.85193  -2.41041   0.547526    0.177522   -0.306957  
H -1.60407   -0.50709  -1.77195  -0.168155    0.500793   -0.255857  
H -1.57098    0.514997  1.79631  -0.0879153   0.0927426   0.439018  
H -0.761854   1.55625  -0.921505  0.236842    0.36097    -0.0579581 
H -3.49502    3.17835   0.618488  0.258386    0.437072    0.0822199 
H -3.39444    5.64501   1.1682    0.163908   -0.328509   -0.051023  
H  0.825415   5.26414   1.6267    0.653285    0.640422   -0.0325687 
H  0.765928   3.01811   0.855863 -0.0983313  -0.00804823 -0.0184348 
H -0.875398  -1.73515   2.25221   0.230292    0.155718    0.742847  
H -0.700194  -4.08081   1.50931  -0.297742    0.670706   -0.644205  
36
Energy=-232.629920818 Properties=species:S:1:pos:R:3:forces:R:3
C  0.188769   4.6854   -3.23735  -0.566617  -0.278311   0.388501 
N  1.32187    3.79924  -3.03417   0.411032   3.72991   -1.31979  
C  2.40481    4.06317  -3.96919   0.372832   1.04836    1.03505  
C  1.20864    2.67914  -2.29498   0.56677   -2.27365    1.64881  
C  1.73592    2.66535  -0.965315 -0.662204  -0.148249  -1.98567  
C  1.58692    1.53445  -0.222246  0.619785  -0.713456   0.57596  
C  1.10791    0.322723 -0.705577 -0.769592   0.261494  -1.64608  
C  1.05462   -0.94671  -0.017186  0.707425   0.27454    0.329443 
C  1.10886   -1.03163   1.32686  -0.512987   0.624166  -0.704039 
C  1.10246   -2.20635   2.10814   0.951495  -1.52822    1.28174  
C  1.78288   -3.4       1.76039  -0.562656   0.550436   0.213709 
C  1.80857   -4.47083   2.61103  -0.0184626 -0.21172   -0.0086626
C  1.25753   -4.31683   3.86871   0.275038  -1.75676    0.0925987
N  1.25016   -5.46248   4.73973  -0.168532   0.0223229  1.71776  
O  1.47362   -6.58733   4.32719  -0.0114717  0.690506  -0.350114 
O  1.00815   -5.23029   5.93355   0.170699  -0.207012  -1.08861  
C  0.681545  -3.15311   4.30195  -0.505647   0.309913  -0.139322 
C  0.58497   -2.11072   3.42248   0.331446  -0.444322  -1.01611  
C  0.626283   0.347005 -2.03848   0.675937   0.173374   0.775099 
C  0.700772   1.46341  -2.82747  -0.811225   1.58721    0.28451  
H -0.66366    4.13657  -3.6383   -0.250936  -0.101284  -0.447588 
H  0.382127   5.56328  -3.90898   0.0597485 -0.940787   0.911962 
H -0.140639   4.97804  -2.23357  -0.0219158  0.596763  -0.126562 
H  2.16926    3.43457  -4.77637   0.573053  -0.70138   -1.73884  
H  2.40251    5.16274  -4.3046    0.0393688 -1.60705    0.626293 
H  3.39148    3.83053  -3.50743  -0.617102   0.071506  -0.396744 
H  2.28453    3.51336  -0.606125 -0.163448   0.243402   0.155706 
H  2.03357    1.51832   0.736387  0.242466   0.0713772  1.01474  
H  1.0878    -1.82707  -0.671547 -0.18164    0.311176   0.507771 
H  1.00676   -0.150684  1.95656   0.054596   0.17903   -0.480745 
H  2.30883   -3.49318   0.849566  0.192613   0.144601  -0.912851 
H  2.2239    -5.436     2.34885   0.107804   0.197463  -0.0540094
H  0.241325  -3.17386   5.27018  -0.169051   0.342926   0.562239 
H  0.0662317 -1.21673   3.62814  -0.418037   0.726673   0.609419 
H  0.278375  -0.575922 -2.40711  -0.501666  -0.77999   -0.635837 
H  0.178614   1.56178  -3.79017   0.561083  -0.464957   0.320252 
36
Energy=-230.83996715 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92617   1.41997    0.5682     0.0706044 -0.601004  -0.0269924
N  5.69661   1.23068    1.32083    2.49413    0.951801   1.27021  
C  5.9196    0.981043   2.73696   -2.00878   -1.22718   -0.422571 
C  4.54221   1.01761    0.66068   -3.04959   -0.212713  -0.843514 
C  3.61961   2.09937    0.503076   1.5634    -1.73452   -0.0135054
C  2.47102   1.87366   -0.191974  -1.75293   -0.216544   0.0627978
C  2.03547   0.626984  -0.624908  -0.500012  -2.17455    2.4678   
C  0.647121 -0.0615051 -0.792982   0.215016   1.84182   -1.48004  
C -0.455428 -0.317699  -0.0612984  2.54454   -0.790684   1.44326  
C -1.68856  -1.02493   -0.390689  -1.5555     1.08532   -1.15108  
C -2.47802  -2.06537    0.159716   1.40671    1.13875   -0.185123 
C -3.74445  -2.30708   -0.297068  -0.537993   0.0734366 -0.339821 
C -4.27983  -1.43418   -1.22473   -0.533707  -0.850523  -0.496408 
N -5.58679  -1.70673   -1.76337   -2.34946    0.0173582  0.583401 
O -5.75708  -2.28897   -2.82045    0.808649   0.452029   0.624732 
O -6.53189  -1.33042   -1.05426    1.15886   -0.329447  -0.688196 
C -3.60584  -0.348058  -1.7144     0.072569  -0.130702  -0.468474 
C -2.31188  -0.154734  -1.31733   -0.220295  -1.25907    0.187787 
C  2.94734  -0.439503  -0.424217  -0.286666   0.949946  -0.0087904
C  4.14157  -0.274195   0.224565   1.51507    1.13746   -0.641    
H  7.77045   1.21326    1.22628    0.0280954  0.269987   0.0930796
H  7.09032   2.42662    0.100407  -0.510326  -0.80123    0.298239 
H  6.95719   0.599558  -0.158225   0.188682   0.446413  -0.593937 
H  6.40661   1.85343    3.05933    0.759316   0.845102   1.10762  
H  4.91242   0.861955   3.27821    1.40904    0.158295  -0.785524 
H  6.524     0.0589167  2.89581   -0.282333   0.450261   0.102829 
H  3.81966   3.03774    0.981135   0.159455   0.242915  -0.208911 
H  1.77199   2.66537   -0.249258  -0.666607   0.851971  -0.176532 
H  0.686841 -0.203974  -1.88039   -0.805869  -0.836851   0.209028 
H -0.49205  -0.10527    1.00479    0.579233   0.238807   0.114227 
H -2.126    -2.66899    0.951317   0.639179  -0.539322   0.524122 
H -4.34502  -3.15168    0.0171843  0.231395   0.0980315  0.190044 
H -4.10154   0.217903  -2.4665    -0.0544038  0.653475  -0.322935 
H -1.68057   0.587626  -1.71852    0.0763673  0.859686  -0.482062 
H  2.60839  -1.38538   -0.739085  -0.0536508 -1.117     -0.220949 
H  4.93663  -1.03373    0.234689  -0.752179   0.0584662  0.277182 
36
Energy=-232.062433053 Properties=species:S:1:pos:R:3:forces:R:3
C  5.09863    1.6711    -3.94222   -0.162071   -0.398032  -0.391397 
N  5.10586    0.824017  -2.7602     2.78311     1.41044   -1.14584  
C  6.35162    0.0996415 -2.55891   -1.2849     -0.407611   2.00315  
C  3.93964    0.545295  -2.14695   -2.15568    -0.768759   2.13704  
C  3.59392    1.25237   -0.952481   0.369104   -1.11837   -1.7287   
C  2.39823    0.978564  -0.362016  -0.274079   -0.304024   0.941707 
C  1.54811   -0.0572549 -0.730406   0.688137   -0.834358  -1.01328  
C  0.404137  -0.541265   0.0169658 -0.474155    0.331787   0.34494  
C -0.0697173  0.0831522  1.1134     0.047643    1.88726   -0.282361 
C -1.24792   -0.0006917  1.93263   -0.988776   -3.31762    0.241425 
C -2.3799    -0.670744   1.40503    0.39349     0.363763   0.651077 
C -3.41081   -1.05958    2.21556   -0.589343    0.0907322  0.265624 
C -3.26623   -0.891001   3.57931   -0.739509   -0.817041   0.379076 
N -4.34289   -1.28452    4.45089   -2.09124     0.36842    0.347171 
O -4.27293   -2.21361    5.23658    0.671293    0.599237  -0.638414 
O -5.36713   -0.596474   4.32763    1.09681    -0.676877  -0.0223323
C -2.15047   -0.348505   4.15766    0.0152291   0.494297  -0.0557326
C -1.15597    0.113127   3.34083   -0.158828    0.471123  -1.48175  
C  1.9284    -0.771809  -1.89401   -0.0248815   0.488862   0.978459 
C  3.09394   -0.517229  -2.56567    0.489578    1.54972   -0.779716 
H  6.10523    1.68851   -4.36062   -0.0302772   0.368321   0.0971826
H  4.75762    2.73273   -3.81658    0.00807827 -1.05129    0.184081 
H  4.5169     1.1197    -4.69007   -0.469167    0.636333  -0.354761 
H  6.99268    0.516259  -3.27838    1.23076    -0.0799626 -0.515297 
H  6.75864    0.292097  -1.50116   -0.432357   -0.346508  -1.23826  
H  6.19912   -0.995837  -2.69132    0.281067    0.519942   0.0793169
H  4.30049    1.9311    -0.517528  -0.00989775  0.327862  -0.102654 
H  2.18277    1.46533    0.551975  -0.252503    0.630456   0.744893 
H -0.021049  -1.47778   -0.365753   0.0226048   0.444498   0.35316  
H  0.324335   1.04464    1.43476    1.1116     -0.0647061 -0.420898 
H -2.45373   -0.911374   0.379577   0.132868    0.101547  -0.892491 
H -4.33883   -1.47892    1.84718    0.20214    -0.0553852 -0.122819 
H -2.17929   -0.218298   5.21307    0.450373    0.0327901  0.582065 
H -0.311095   0.639805   3.68638    0.782595    0.251835   0.692139 
H  1.29079   -1.56582   -2.16181   -0.500459   -0.840641  -0.57906  
H  3.32318   -0.927401  -3.55982   -0.138368   -0.288038   0.743248 
36
Energy=-231.080785475 Properties=species:S:1:pos:R:3:forces:R:3
C  2.03539  -1.20603  -5.70994   0.394249   -0.132391  -0.338517 
N  2.76208  -0.870124 -4.49558   0.957059   -0.931718  -2.9189   
C  4.14763  -1.31403  -4.48104  -1.04749    -0.852019  -0.967854 
C  2.06012  -0.495129 -3.40908  -0.800046    1.28526    2.88088  
C  2.01961   0.888677 -3.04898  -0.174834   -2.25107   -0.652666 
C  1.28157   1.25341  -1.96474  -0.0351059   0.572408   1.77186  
C  0.691428  0.36851  -1.0703    2.25113    -2.44576    1.68273  
C  0.411489  0.323687  0.472812 -1.18607     1.91795   -1.44444  
C  1.06638   0.358417  1.65032   0.126303   -1.07453   -3.37484  
C  0.477174  0.408615  2.94812  -0.349123    0.446879   2.60271  
C -0.065493 -0.588669  3.79644   0.583141    0.781745  -1.18799  
C -0.497572 -0.283229  5.05776  -0.229176    0.291515   0.432611 
C -0.280033  0.997533  5.52835  -1.08015    -0.371027   0.807633 
N -0.786765  1.33883   6.8316    0.702279    0.497568   2.00587  
O -1.97097   1.26057   7.10897   0.620324   -0.231683  -0.772254 
O  0.065495  1.6955    7.65871  -0.803419   -0.249102  -1.09494  
C  0.336507  1.97536   4.79524  -0.185102    0.250481  -0.111375 
C  0.694643  1.69125   3.50669  -0.611694   -1.12212   -0.0933569
C  0.77637  -1.00141  -1.42427   0.149427    0.925     -0.311568 
C  1.46192  -1.43521  -2.52711  -0.521095    0.388332  -1.93044  
H  1.86007  -0.308312 -6.30322  -0.36451     0.316107   0.0192012
H  1.05805  -1.74701  -5.6037    0.956909    0.289902   0.217889 
H  2.77293  -1.76486  -6.2977   -0.634254   -0.391961  -0.0966731
H  4.42761  -1.13496  -3.48519   1.04751     0.098287   1.10875  
H  4.21794  -2.43616  -4.7207    0.0666267   1.25927    0.307237 
H  4.76526  -0.750172 -5.21688  -0.343554   -0.317169   0.504296 
H  2.61253   1.59423  -3.59646  -0.173648    0.170239  -0.25287  
H  1.30911   2.27049  -1.67571  -0.0823754   1.07288    0.223786 
H -0.679863  0.409008  0.395383  0.00634842 -0.309259   1.20713  
H  2.15287   0.339408  1.69713  -0.0197584   0.0808898 -0.312348 
H -0.131952 -1.59803   3.49366  -0.143847   -0.739339  -0.61368  
H -1.01268  -0.984731  5.70223   0.167155   -0.0954728 -0.203299 
H  0.396333  2.93789   5.24428   0.366758    0.615281   0.0243881
H  1.07588   2.40658   2.83322   0.463199    0.866979  -0.26441  
H  0.341966 -1.67053  -0.737047 -0.349291   -0.960935   0.491204 
H  1.39325  -2.46003  -2.91973   0.276128    0.348577   0.654243 
36
Energy=-228.738104983 Properties=species:S:1:pos:R:3:forces:R:3
C  6.95636  -0.00739506 -0.19928   -0.485448   0.411287   0.193791 
N  5.91349  -0.823287   -0.798527   3.99094    0.0470575 -0.511229 
C  6.28368  -1.38181    -2.08995    1.19359    0.132092   0.775072 
C  4.65868  -0.790069   -0.310482  -2.85583   -0.801523   0.721785 
C  4.21216  -1.85245     0.536983   0.551012   1.89854   -1.3113   
C  2.95069  -1.78795     1.04474   -2.33042   -0.68126    0.243989 
C  1.99143  -0.852901    0.674843  -1.15302    3.94607   -4.59744  
C  0.455108 -0.364282    0.494695  -0.108937  -3.28985    4.26139  
C -0.421295  0.479709   -0.0851403  1.69911    2.20807   -1.65445  
C -1.73546   1.1119      0.213216  -1.00279   -3.4484     0.810318 
C -2.6119    1.99769    -0.462004   1.60572   -0.773674   0.345751 
C -3.94611   2.03435    -0.162901  -0.447414   0.0141786  0.442678 
C -4.43956   1.10104     0.728482  -1.03606    0.109242  -0.450911 
N -5.84017   1.13012     1.0615    -1.62568    1.16262    1.02194  
O -6.65989   0.356809    0.597318   1.10356    0.17073    0.0480083
O -6.15215   2.02599     1.86009    0.508233  -0.905731  -0.886804 
C -3.66156   0.150038    1.33182    0.0982025  0.0545095  0.551152 
C -2.31537   0.166679    1.09338   -0.859225   1.35066    0.124187 
C  2.44284   0.169586   -0.196895   1.9982    -0.521645  -0.191231 
C  3.71286   0.193348   -0.707696   1.86413    0.314328   0.839753 
H  7.4085    0.615393   -0.971496   0.319126  -0.0140635 -0.175942 
H  7.7797   -0.56089     0.325031  -0.845267   0.244367  -0.251637 
H  6.44467   0.713965    0.448433   0.368359  -0.304692   0.440545 
H  5.44779  -1.15066    -2.68157   -0.878907  -0.214366  -1.49697  
H  7.22355  -0.868053   -2.50739   -1.35795   -0.727469   0.625114 
H  6.47631  -2.47634    -2.01409   -0.0975541  0.560842  -0.219056 
H  4.84975  -2.69777     0.704335   0.148343   0.0258101  0.325445 
H  2.61414  -2.60882     1.62065   -0.273595  -0.835488   0.76939  
H  0.201996 -0.978222    1.36839   -1.79457    0.555847   0.276037 
H -0.168928  1.02753    -0.990241   1.0925    -0.202082  -0.434957 
H -2.27059   2.63749    -1.22951    0.584654   0.601671  -0.540481 
H -4.63393   2.76237    -0.574812   0.26766   -0.0697308 -0.167048 
H -4.14501  -0.477083    2.04223   -0.0218095 -0.694858   0.291802 
H -1.6244   -0.45394     1.59138    0.0640367 -0.745475   0.498028 
H  1.71012   0.86763    -0.487709   0.234241   0.935613  -0.547105 
H  4.13878   1.05961    -1.23429   -0.517135  -0.51323   -0.169612 
36
Energy=-230.627502645 Properties=species:S:1:pos:R:3:forces:R:3
C -1.26376  -3.17171  -4.31436   -0.0228397 -0.340386   0.307452 
N -1.44155  -1.94801  -3.551     -1.67884   -1.41381   -2.61741  
C -2.13342  -0.911521 -4.3018    -1.04988   -1.11364   -0.0534059
C -0.721989 -1.72953  -2.43371    0.973794   1.16114    2.67335  
C -1.35361  -1.87466  -1.15847    1.17743    0.0745957 -2.06662  
C -0.603756 -1.67834  -0.0393284  0.502084   1.13486    1.59733  
C  0.694452 -1.18247  -0.0288203  1.04326    3.77019   -2.06133  
C  1.64212  -0.23444   0.83001   -1.21383   -2.39271    1.69434  
C  1.93237   1.04978   1.11835   -0.788392  -1.82586   -2.95865  
C  2.95446   1.55824   1.99768    0.455974   1.02785    2.00166  
C  4.22892   2.15653   1.83483   -1.3567    -0.719379  -0.340805 
C  4.90445   2.67948   2.90305    0.101427   0.0470541  0.2863   
C  4.26055   2.71873   4.12493    1.53048    0.415598   0.465958 
N  4.99591   3.22847   5.25216   -0.578494   0.730463   1.58875  
O  6.21108   3.32141   5.24033   -0.573489  -0.240295  -0.556104 
O  4.31441   3.57221   6.22943    0.62342   -0.39235   -0.942623 
C  2.98795   2.25446   4.32157   -0.144057  -0.392958   0.17642  
C  2.34541   1.65914   3.27176    1.16869   -0.0587998 -0.43803  
C  1.28942  -1.008    -1.30348   -0.905888  -0.489753   0.160714 
C  0.608951 -1.23279  -2.47003   -0.617428  -1.84103   -0.679995 
H -0.555974 -3.84467  -3.82982    0.287155   0.243249   0.0462489
H -0.942133 -3.04102  -5.38142   -0.374121   0.0692745  0.832256 
H -2.22385  -3.69172  -4.2167    -0.0534808 -0.19591   -0.744784 
H -1.35909  -0.238901 -4.52577    0.478387   1.69183   -0.726503 
H -2.58768  -1.33499  -5.2692     0.66128    0.539394   1.53453  
H -2.94675  -0.454711 -3.69298    0.526207  -0.167722  -0.409308 
H -2.40599  -2.07279  -1.11007   -0.0706086 -0.342989   0.0536561
H -1.09802  -1.73057   0.89433   -0.495286  -0.186776   0.977356 
H  2.08673  -1.08105   1.36844    1.07648    0.898459   0.500534 
H  1.42878   1.87279   0.616298  -0.23534   -0.197141  -0.212141 
H  4.6856    2.23904   0.886391   0.261408  -0.281229  -0.914457 
H  5.92005   3.05132   2.8475    -0.162095   0.0137397 -0.1878   
H  2.62031   2.28715   5.31929   -0.533799   0.0665225  0.434079 
H  1.41082   1.17898   3.35298   -0.89011   -0.172427   0.449159 
H  2.26728  -0.617629 -1.29296    0.9939     0.347011  -0.406809 
H  1.0938   -1.27888  -3.45589   -0.116692   0.533929   0.536688 
36
Energy=-230.109669072 Properties=species:S:1:pos:R:3:forces:R:3
C  7.05638  -0.839352   0.321718   -0.315102  -0.67671   -0.0810247
N  6.03983   0.169369   0.0775569   3.41528    1.28977    0.319818 
C  6.51507   1.49736    0.435191   -2.53807    0.46723   -0.260307 
C  4.75152  -0.171046  -0.11793    -2.94132   -0.119541  -0.726872 
C  4.21945  -0.152192  -1.44563     0.884034  -0.303775   2.21066  
C  2.92356  -0.527127  -1.62836    -1.93529    0.504405  -0.400806 
C  2.01455  -0.771037  -0.60584    -0.630331   2.89606    3.34426  
C  0.475045 -0.56246   -0.289467   -0.268298  -1.68384   -2.61278  
C -0.449913  0.375625  -0.00475585  2.24284    1.54386   -0.81939  
C -1.89509   0.62795   -0.00243496 -1.36739   -4.13081   -0.168321 
C -2.64408   0.442608  -1.19129     0.490613   0.171616   0.843443 
C -3.99237   0.216514  -1.14764    -0.543243   0.426692   0.0343598
C -4.58549   0.0525613  0.0894812  -1.21083    0.403147  -0.800399 
N -6.01272  -0.126708   0.139148   -1.36568   -1.54894    0.602088 
O -6.78307   0.653832  -0.392575    0.994017  -0.130533   0.042292 
O -6.404    -1.13831    0.740165    0.571913   1.10672   -0.422306 
C -3.89554   0.113179   1.27016    -0.0114848  0.612959   0.211731 
C -2.56366   0.41923    1.22796     0.439022   0.669997  -1.09266  
C  2.55263  -0.746369   0.705282    0.532886   0.0515527 -0.865928 
C  3.85898  -0.424288   0.95851     1.64428   -1.13005   -0.519547 
H  6.73293  -1.53758    1.09403     0.0456138 -0.0686757  0.483531 
H  8.06426  -0.442221   0.614271   -1.13856   -0.261865  -0.529445 
H  7.08444  -1.45264   -0.586472    0.609556   0.0105218 -0.0705974
H  7.52859   1.47246    0.162556    1.21381    0.62223   -0.107563 
H  5.95604   2.29481   -0.175637    0.710826  -1.02073    0.859559 
H  6.35891   1.70043    1.51927     0.205878   0.161232  -0.456894 
H  4.82544   0.210333  -2.25212     0.156604  -0.267492  -0.190322 
H  2.52706  -0.451258  -2.606      -0.374551  -0.0389915 -1.04218  
H  0.21693  -1.60624   -0.509047   -1.31722    0.212981   0.361296 
H -0.175622  1.41764    0.143455    1.53449    0.243813   0.0708233
H -2.18538   0.449314  -2.14232     0.655948   0.157621  -0.650764 
H -4.62257   0.172815  -2.02725     0.239723  -0.0665223 -0.0185888
H -4.47127   0.0273772  2.16059     0.0225802 -0.223272   0.68661  
H -1.97479   0.592239   2.08464     0.315003  -0.180632   0.999353 
H  1.85863  -0.916158   1.47875    -0.396968  -0.153879   1.05225  
H  4.34159  -0.571339   1.93554    -0.570563   0.453843  -0.285389 
36
Energy=-230.846314463 Properties=species:S:1:pos:R:3:forces:R:3
C -3.7342   -2.13221   -2.50116    0.0264772   0.833751  -0.00284086
N -2.86783  -2.24089   -1.33918   -3.27481    -2.01188   -1.10981   
C -3.49948  -2.93106   -0.224713  -0.576041    1.67442    0.113467  
C -1.73661  -1.51362   -1.2667     2.83059     0.939432   0.789193  
C -0.484098 -2.14276   -1.55241   -1.97459     1.12866    0.258829  
C  0.64616  -1.38557   -1.50264    1.40506     0.285014   0.853448  
C  0.708161 -0.0793159 -1.03233   -0.97674     0.291879   2.95816   
C  1.80694   0.709584  -0.300665   1.16303    -0.115601  -1.67866   
C  2.67748   0.454942   0.696293  -0.579572   -2.47101   -0.218964  
C  3.93193   0.899572   1.33566    0.214452    3.75981   -2.2682    
C  5.18214   0.753209   0.684305  -0.964055   -0.0698973  0.569553  
C  6.23853   1.56483    0.994513   0.366454    0.0592708  0.26232   
C  6.02119   2.60992    1.87183    1.54278     0.326854  -0.408096  
N  7.14333   3.44555    2.20988    0.455973    1.02483    1.38305   
O  8.03789   3.68766    1.41833   -0.679614   -0.563504   0.0132595 
O  7.1425    3.89313    3.36631   -0.144162   -0.432485  -1.13455   
C  4.80802   2.86811    2.45084   -0.107717   -0.480844   0.746245  
C  3.77463   2.00807    2.20221    0.515412   -1.07268   -0.216965  
C -0.540076  0.513665  -0.716961   0.67802    -0.674493  -0.361335  
C -1.72119  -0.1748    -0.790464  -0.834203   -0.745565  -1.6458    
H -4.75772  -1.96507   -2.16487   -0.239861   -0.19239   -0.00436579
H -3.73911  -3.00768   -3.20306    0.353631    0.649752   0.559483  
H -3.46618  -1.18993   -2.99311    0.0943375  -0.401899  -0.540658  
H -2.72288  -3.53985    0.133656   0.544924   -1.16297    1.11      
H -3.82026  -2.17629    0.580877   0.233599   -0.929807  -0.743797  
H -4.39354  -3.50988   -0.55103    0.894903    0.444896   0.210285  
H -0.453604 -3.19808   -1.73807   -0.00649603 -0.0951472 -0.353608  
H  1.56978  -1.87712   -1.65768    0.9421     -0.453497  -0.296736  
H  1.86917   1.60534   -0.931592   0.572374    0.263175   0.722623  
H  2.63595  -0.471759   1.26419   -1.26697    -0.94724   -0.436824  
H  5.33158   0.0333281 -0.0735509 -0.132814   -0.785369  -0.512635  
H  7.23816   1.42555    0.601935  -0.197442   -0.0291416 -0.166263  
H  4.77823   3.66675    3.15297   -0.37352     0.519482   0.280394  
H  2.83837   2.06261    2.68287   -0.836605    0.522198   0.38313   
H -0.488781  1.49788   -0.346272  -0.291665    1.01825    0.407861  
H -2.70828   0.305515  -0.72667    0.622756   -0.106263   0.478794  
36
Energy=-230.755538612 Properties=species:S:1:pos:R:3:forces:R:3
C  7.09248  -0.688487  -0.203156  -0.104576   -0.0493404 -0.41843  
N  6.03382   0.227637   0.186231   2.62986     0.10571    0.838462 
C  6.50136   1.20465    1.15799   -2.27336    -0.409022   0.766645 
C  4.74495  -0.0682353 -0.068963  -3.09481     0.0449382 -0.29795  
C  4.0746    0.60304   -1.13959    1.09396    -1.23372    1.59775  
C  2.78078   0.270618  -1.40195   -1.54648     0.542289   0.0921491
C  1.99471  -0.554386  -0.606456  -0.362369    1.1132     2.66154  
C  0.487623 -0.572622  -0.300138  -0.259804   -0.764517  -1.76201  
C -0.454535  0.352543  -0.0299202  0.925431    3.10925    0.409976 
C -1.91322   0.567155   0.228498  -0.274445   -3.75599   -2.01637  
C -2.80275   1.50649   -0.350375   1.34354    -0.548506   0.529168 
C -4.13975   1.23854   -0.457927  -0.413941   -0.0412757  0.405494 
C -4.58265  -0.0200266 -0.0987971 -1.29632     0.771093   0.124617 
N -5.9965   -0.283294  -0.156306  -1.30398    -1.30227   -1.0729   
O -6.81252   0.435458   0.394064   0.979324    0.0157755 -0.164518 
O -6.3291   -1.27681   -0.819606   0.54081     0.899366   0.80993  
C -3.75487  -1.00632    0.365662  -0.00425515 -0.163438   0.648005 
C -2.43261  -0.710446   0.548501  -0.796167    0.997828   0.236165 
C  2.66773  -1.17963    0.473035  -0.244904    0.50118   -0.865714 
C  3.98131  -0.92818    0.765795   1.47113    -0.464722  -1.19283  
H  6.69234  -1.57066   -0.703418  -0.260764   -0.0909734  0.254546 
H  7.76719  -1.03559    0.62354   -0.546708    0.515556  -0.558194 
H  7.62814  -0.159577  -1.00005    0.722713   -0.145932   0.267233 
H  7.16941   1.79305    0.601511   1.15673     1.13673   -0.119245 
H  5.61979   1.84255    1.52875    1.23425    -0.899661  -0.530845 
H  6.97988   0.709629   2.03367   -0.188192    0.371749  -0.39677  
H  4.57827   1.38784   -1.66826    0.162067   -0.100597  -0.295526 
H  2.28028   0.816851  -2.15685   -0.481512    0.434958  -0.858586 
H  0.247448 -1.61997   -0.523082  -0.764646    0.210652   0.475713 
H -0.197083  1.39833    0.121908   1.74666     0.233999  -0.44384  
H -2.46162   2.42808   -0.736631   0.560361    0.793747  -0.162741 
H -4.87175   1.96179   -0.795352   0.271973    0.0270315 -0.0717713
H -4.22083  -1.91521    0.663128   0.0447525  -0.73088    0.0363632
H -1.74214  -1.36693    0.998934   0.318241   -0.896766   0.221774 
H  2.06625  -1.79181    1.08308   -0.348631   -0.70559    0.834672 
H  4.56983  -1.52675    1.47606   -0.635924    0.478141   0.0180485
36
Energy=-229.319602044 Properties=species:S:1:pos:R:3:forces:R:3
C  6.90613  -0.209793    0.942907    0.327584  -0.0944848  -0.257704 
N  6.03971   0.295777   -0.109822    3.53335    0.133838    0.811403 
C  6.55008   1.48162    -0.780688    1.08041   -0.637316    0.480234 
C  4.75957  -0.119767   -0.158772   -2.91629   -0.609266   -1.02035  
C  4.37495  -1.07689    -1.14984     0.508576   1.49514     1.81537  
C  3.08358  -1.50747    -1.16624    -2.15261   -0.140489   -0.898796 
C  2.05606  -0.969179   -0.400881   -1.23178    5.31148     1.83528  
C  0.485652 -0.595202   -0.245782    0.152635  -4.30727    -1.90765  
C -0.459918  0.325519    0.0276798   1.87607    1.97302     1.62633  
C -1.87986   0.30852     0.445199   -0.53988   -1.66494    -2.56549  
C -2.80612   1.21708     1.01552     1.48264   -0.576381   -0.428508 
C -4.15409   1.01451     0.902158   -0.289645  -0.172979    0.0308255
C -4.59124  -0.0327555   0.113961   -1.29798   -0.382739   -0.223966 
N -6.00178  -0.298064   -0.00547069 -1.33507    1.14824     1.00812  
O -6.47609  -1.16054    -0.724192    0.946921   0.32649     0.204848 
O -6.70632   0.430792    0.708719    0.317631  -0.683766   -0.634711 
C -3.746    -0.880179   -0.55022     0.397265  -0.574104    0.169054 
C -2.39947  -0.725333   -0.370635   -1.06067    0.195249    1.0115   
C  2.45136   0.00644158  0.548372    1.62751   -0.192067   -0.278621 
C  3.74199   0.451293    0.652339    1.69435   -1.04587     0.715717 
H  6.99981  -1.29416     0.879834   -0.348306  -0.244489    0.127057 
H  6.63867   0.0535715   2.00038     0.122315   0.0779391  -0.804442 
H  7.89768   0.153308    0.648434   -0.0863103 -0.00205119  0.709668 
H  5.73661   2.14222    -0.717097   -0.72482    1.55213    -0.506997 
H  7.45906   1.91166    -0.223573   -1.38236   -0.568391   -0.837367 
H  6.8468    1.25334    -1.82983    -0.185625   0.239057    0.522692 
H  5.08685  -1.3866     -1.88901     0.12671   -0.323549    0.0816646
H  2.79991  -2.16933    -1.94098    -0.242564  -0.818383   -0.763188 
H  0.2542   -1.65426    -0.416494   -1.7328     0.0313728   0.546275 
H -0.214184  1.38042     0.126719    1.02809    0.183578   -0.12592  
H -2.48879   2.08697     1.52297     0.545289   0.596106    0.587953 
H -4.89673   1.62019     1.40657     0.250608   0.0938687  -0.100496 
H -4.19985  -1.68315    -1.08026    -0.0212618 -0.426432   -0.573126 
H -1.67706  -1.39075    -0.752666    0.118003  -0.665019   -0.637375 
H  1.66877   0.423655    1.11599    -0.112557   0.656581    0.874604 
H  4.10631   1.06584     1.48823    -0.475416   0.115894   -0.593886 
36
Energy=-233.166742068 Properties=species:S:1:pos:R:3:forces:R:3
C  3.51916   -0.241631    5.29331   0.403199  -1.37782   -0.346615  
N  4.06949   -0.188944    3.95977   1.35697   -0.843533   2.19203   
C  5.48951   -0.38797     3.79151   0.386453   0.974629  -0.011254  
C  3.21149    0.00341543  2.94943  -1.03368    1.74129   -2.93789   
C  2.15351   -0.861057    2.62336   0.323161   0.437307  -0.294072  
C  1.36932   -0.681524    1.50866   0.0217247  0.838776  -0.329609  
C  1.4914     0.458204    0.691193 -0.39133    0.146796  -0.00606789
C  0.63392    0.70105    -0.480646  0.892392   1.0802     1.20658   
C  0.0135493 -0.223007   -1.20015  -0.0305084 -1.52173   -0.144831  
C -0.693254  -0.0878786  -2.44154  -0.420347   0.0342432 -0.20349   
C -0.760138   1.12106    -3.14786   0.215152  -0.58224   -0.213785  
C -1.39484    1.18797    -4.36301   0.0572453  0.471695   0.381332  
C -1.99281    0.0510731  -4.84378  -0.83243   -0.699491  -0.919899  
N -2.68527    0.206742   -6.08953   0.58089    0.396894  -1.25764   
O -2.47589    1.24286    -6.74527  -0.472713  -1.17786    0.908156  
O -3.36166   -0.7197     -6.50064  -0.0418478  0.215476   0.218401  
C -1.96499   -1.1903     -4.18864  -0.336695   0.329103  -0.0768116 
C -1.33629   -1.22728    -2.97635   0.192899  -0.0173422  0.720183  
C  2.41752    1.44277     1.09395   0.913211  -0.773161   0.495789  
C  3.32387    1.19739     2.12793  -1.10667   -1.05839    0.425371  
H  3.55002    0.747295    5.65951  -0.0621876  1.10787    0.975359  
H  4.04834   -0.940926    5.9607    0.0366747  0.302764  -0.284767  
H  2.50703   -0.584351    5.21746  -0.690669  -0.0644078  0.163857  
H  5.71754    0.18947     2.89674   0.584075  -0.0211197 -0.0422046 
H  6.16112   -0.0496526   4.64545  -1.20421   -0.0969139 -0.834652  
H  5.74634   -1.42569     3.59923  -0.0891421 -0.378546   0.00745958
H  1.93582   -1.72771     3.19107   0.133718  -0.603368   0.675204  
H  0.598069  -1.40079     1.30742  -0.107322  -0.133694  -0.132328  
H  0.545099   1.76463    -0.711142  0.0740896 -0.289059  -0.187957  
H  0.117167  -1.27519    -0.889787 -0.0121893  0.483505  -0.0401288 
H -0.218335   1.9518     -2.78917   0.271416   0.772598   0.393081  
H -1.5149     2.08965    -4.96161   0.264846  -0.135144   0.348668  
H -2.46236   -2.08017    -4.56795   0.102645   0.438086  -0.161179  
H -1.36818   -2.1301     -2.36338   0.163103   0.196788  -0.337018  
H  2.54949    2.36238     0.546867 -0.267447   0.0497242 -0.121205  
H  3.99325    1.98258     2.45754   0.125527  -0.243925  -0.228062  
36
Energy=-232.597462991 Properties=species:S:1:pos:R:3:forces:R:3
C  0.044207 -4.47858   -3.16705   0.74416     0.295779  -0.358837
N  0.458623 -3.17419   -3.62699   0.981875   -1.27039   -0.48549 
C  0.723911 -2.93403   -5.02642   0.0772374   0.512605  -0.196802
C  0.558771 -2.22069   -2.6917    1.88072     2.79752    1.902   
C -0.503244 -1.7743    -1.88808   0.702392    0.11559   -0.374395
C -0.37917  -0.714691  -1.02114   1.10695     0.74507    0.632905
C  0.860499 -0.0906928 -0.784546  1.24559    -0.75725   -0.131423
C  1.18244   1.02375    0.135043 -1.74673     0.253471  -0.779501
C  1.83675   0.965169   1.28607   0.468575   -1.27723    0.333459
C  1.91002   1.93246    2.34336   0.421092    0.635419   0.3218  
C  1.20149   3.14159    2.31312   0.0341128  -0.611867   0.364294
C  1.25059   4.00879    3.37588   0.0770154   0.317814  -0.37492 
C  2.04153   3.67622    4.44596   0.223458   -0.0871887  1.12827 
N  2.02772   4.65319    5.4971    1.10095    -0.342301   2.24646 
O  1.80544   4.26949    6.65931   0.0805471   0.367949  -1.74383 
O  2.38496   5.78559    5.22345  -0.571282   -0.288072  -0.15326 
C  2.77701   2.48415    4.54085  -0.149569    0.596637   0.18234 
C  2.7194    1.64357    3.4655    0.0773954  -0.390102  -0.828435
C  1.98869  -0.634073  -1.43356  -0.649777   -0.573174  -1.26715 
C  1.8479   -1.60163   -2.43097  -1.41608    -0.401042   0.709807
H -1.00981  -4.46019   -3.12552  -1.40926    -0.561254   0.332153
H  0.485771 -4.7764    -2.20228  -0.151488    0.442122  -0.224014
H  0.3806   -5.18538   -3.89842   0.0226465  -0.622863  -0.395917
H -0.262981 -2.66212   -5.3981    0.00404965  0.320887  -0.866843
H  1.47362  -2.12552   -5.30746  -0.900464   -0.814156   0.911245
H  1.04393  -3.83432   -5.543     0.0904928  -0.201239   0.122469
H -1.47202  -2.19741   -1.94481  -0.610949   -0.549142  -0.294576
H -1.24347  -0.410853  -0.461379 -0.160941    0.223948   0.118038
H  0.70486   1.94357   -0.208559  0.0329323   0.0319357  0.353614
H  2.32616   0.0150894  1.55436  -0.283916    0.290795  -0.233067
H  0.539184  3.32458    1.51299  -0.412336    0.263281  -0.760889
H  0.753824  4.97671    3.42193  -0.0486237  -0.362986  -0.3132  
H  3.41933   2.24099    5.38431  -0.331428    0.302169  -0.106146
H  3.34818   0.75202    3.42527  -0.317465    0.214095   0.149044
H  2.98107  -0.241119  -1.28138  -0.0375378   0.126631   0.277227
H  2.72733  -2.04426   -2.88251  -0.174344    0.25654   -0.196428
36
Energy=-232.592260968 Properties=species:S:1:pos:R:3:forces:R:3
C -4.25448  -0.206367   1.50173   -0.281347   -0.836318   1.20294   
N -3.11956  -0.761545   2.20029   -1.09285     0.930754   1.10831   
C -3.28359  -1.35995    3.50473    0.364919   -0.358291   0.234867  
C -1.93668  -0.691318   1.57595    3.72778     1.01255   -0.203204  
C -1.64741  -1.29459    0.340895   0.215937    0.288408   0.716334  
C -0.386242 -1.29059   -0.206071   1.30027     0.763046   0.181962  
C  0.671904 -0.565365   0.374018  -0.169202    1.24379    1.00882   
C  2.07173  -0.424185  -0.0875674 -0.732233   -1.63555   -0.777493  
C  2.69239   0.669564  -0.505799  -1.56232     0.51854   -0.144606  
C  3.88331   0.779071  -1.30233    1.62361     0.129812   0.263167  
C  4.10882   0.12809   -2.5231    -0.310953    0.571584   0.589545  
C  5.27489   0.32868   -3.21877   -0.19247    -0.377979  -0.00588577
C  6.22431   1.15017   -2.6665     0.908899    0.94604   -0.209649  
N  7.40487   1.31209   -3.46712    1.89816     0.48278    1.14649   
O  8.23848   2.15683   -3.09445   -1.2352     -0.834335  -0.634975  
O  7.61434   0.517466  -4.36685   -0.212808    0.473321   0.0284868 
C  6.06421   1.83126   -1.44934    0.350344   -0.231087  -0.316389  
C  4.89943   1.60608   -0.771948  -0.503774   -0.212221   0.325719  
C  0.37271   0.207564   1.51522   -1.22022    -0.827695   0.632448  
C -0.857488  0.0842064  2.165     -0.595422   -0.477241  -1.41886   
H -3.86767   0.370792   0.70782    0.124657    0.743178  -0.837249  
H -4.91943   0.385892   2.15098    0.416082   -0.0176622 -0.0542625 
H -4.83147  -1.02679    1.12541   -0.794004   -0.486501  -0.559345  
H -3.61844  -2.36398    3.24815   -0.0536212  -0.582502   0.717447  
H -2.37932  -1.42338    4.1925    -0.778704    0.258877  -1.32294   
H -4.06788  -0.878739   4.0819    -0.122018    0.256927  -0.0529991 
H -2.3749   -1.83018   -0.211085  -0.810061   -0.326916  -0.156057  
H -0.234453 -1.79873   -1.13957    0.177415   -0.177749  -0.170253  
H  2.54037  -1.40871   -0.145164   0.252063    0.232172  -0.354713  
H  2.17564   1.63518   -0.384522   0.15037    -0.362018   0.0617315 
H  3.32463  -0.427959  -2.95691   -0.64894    -0.682836  -0.235773  
H  5.53961  -0.15674   -4.15689   -0.409909    0.0729584  0.229972  
H  6.83314   2.46231   -1.00928   -0.0627687  -0.219341  -0.42486   
H  4.75245   2.01718    0.228678   0.00612808  0.0350527 -0.421118  
H  1.11405   0.821048   2.00149    0.182712    0.0345303 -0.226986  
H -1.08916   0.722128   3.00915    0.0894635  -0.348083   0.0793773 
36
Energy=-232.558928603 Properties=species:S:1:pos:R:3:forces:R:3
C  6.64173  -1.19927   -1.80125   -1.0023    -0.00840028 -0.953345  
N  5.75057  -0.0647308 -1.74891    2.44431   -0.298772   -1.01813   
C  6.19919   1.19039   -2.30373    0.321173   0.397594    0.680167  
C  4.53276  -0.264777  -1.22849   -2.91103    0.910138    2.25542   
C  3.58356  -1.16593   -1.73829    0.279124   0.603382    0.375233  
C  2.30582  -1.25433   -1.23899   -0.368953   0.33182     1.25218   
C  1.9052   -0.538967  -0.094484   0.578334   0.553029   -0.65257   
C  0.534308 -0.567757   0.449909   0.237475  -1.18858     0.582746  
C -0.489734  0.239794   0.214052   0.252811   2.62895    -1.24137   
C -1.76649   0.481702   0.848366  -0.324517  -1.87614     0.953349  
C -2.77381   1.37291    0.453446   0.69828   -0.799022   -0.194635  
C -4.00334   1.35485    1.06322    0.0830663  0.368412   -0.0365025 
C -4.20206   0.469828   2.09205   -0.649598  -0.474318    0.765674  
N -5.49447   0.555372   2.70712   -1.58138   -0.983801   -0.189147  
O -6.49075   0.69681    1.97583    1.57976    0.176932    0.87191   
O -5.56801   0.3729     3.90966    0.131672   0.190521   -0.291506  
C -3.23794  -0.448005   2.53818   -0.298254   0.501389    0.376633  
C -2.01959  -0.402148   1.92191    0.276949   0.170304    0.136483  
C  2.88794   0.234486   0.557647   0.418393   0.399859   -1.09832   
C  4.13627   0.454333  -0.0290072 -0.21018   -1.53555    -0.822443  
H  7.58035  -0.840047  -1.48036    1.31265    0.0425291   0.215108  
H  6.70378  -1.67408   -2.79381    0.164783   0.183445    0.00166866
H  6.26841  -1.93856   -1.12177   -0.0652263 -0.466644    0.445908  
H  5.69525   1.93061   -1.68393    0.214456   0.511029   -0.169215  
H  7.32032   1.38463   -2.29468   -1.278     -0.631771    0.354394  
H  5.87698   1.3333    -3.33113   -0.114937  -0.10956    -0.357847  
H  3.78538  -1.78984   -2.56943    0.522246  -0.315976   -0.666075  
H  1.62575  -1.9456    -1.69976   -0.279804  -0.0109984  -0.106903  
H  0.449214 -1.42204    1.12457   -0.294244   0.15998     0.127496  
H -0.344776  1.06117   -0.506007   0.472217  -0.380172   -0.0984264 
H -2.61424   1.97951   -0.39444    0.237579   0.70535    -0.658766  
H -4.82849   2.02815    0.83614    0.404105  -0.122542   -0.25008   
H -3.3984   -1.12978    3.37039   -0.288676   0.282799   -0.25202   
H -1.19083  -1.01152    2.28754   -0.499374   0.062438   -0.210566  
H  2.6771    0.785055   1.46032   -0.258926  -0.13514     0.107011  
H  4.89613   1.00809    0.508745  -0.203975   0.157492   -0.233516  
36
Energy=-232.358594588 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92527   1.00689    0.219363   0.620529   -1.12288     0.233516 
N  6.07757  -0.103847  -0.14366    2.94345     0.0658579  -0.781104 
C  6.68003  -1.28371   -0.71756   -0.132637    0.120013   -0.891948 
C  4.76916   0.0244428  0.112348  -3.57224    -0.138179   -0.968846 
C  4.21849   0.201384   1.39235   -0.0658237  -0.138862   -0.697113 
C  2.86253   0.214226   1.61811   -1.03016     0.389863   -0.811617 
C  1.93382   0.183416   0.560438  -0.174315   -0.755831   -1.14157  
C  0.459493  0.126044   0.676211   1.03355     0.991688    1.60759  
C -0.468712 -0.322161  -0.156843   1.62832     0.423672   -1.52125  
C -1.88398  -0.0604964 -0.177686  -1.69622    -0.535457    0.97233  
C -2.52695   1.08451   -0.668061   0.742656   -1.00192    -0.0407273
C -3.8964    1.17639   -0.659707  -0.169641    0.198355    0.150028 
C -4.61114   0.135907  -0.123235  -0.456268   -0.70055     0.0479062
N -6.03      0.346839  -0.135842  -2.15913    -1.56224    -0.297217 
O -6.69099  -0.0761039 -1.10103    1.33187     0.868224    1.26499  
O -6.53729   0.812667   0.869388   0.374535    0.114562   -0.51505  
C -4.0319   -1.03751    0.385237  -0.716895    0.561795    0.0339811
C -2.66721  -1.09917    0.374989   0.763159    0.2402      0.0744148
C  2.45187   0.195194  -0.751344   1.4023     -0.912299    0.121789 
C  3.81773   0.0223977 -0.986674   0.148039    0.695278    1.46859  
H  6.36908   1.88274    0.028146  -0.300704    1.23075    -0.177482 
H  7.88993   1.01126   -0.313438  -0.546761   -0.0937197  -0.0619593
H  7.14366   0.919407   1.26448    0.42235     0.361112    0.954334 
H  5.89455  -1.67594   -1.36193    0.245405   -0.464732   -0.295326 
H  7.63097  -1.13252   -1.32385   -1.25177     0.339376    0.686242 
H  6.91468  -2.03823    0.0277218  0.0804631  -0.145754    0.365478 
H  4.81931   0.282655   2.26021    0.772002    0.00956401  0.445215 
H  2.51551   0.323717   2.62819   -0.183923   -0.130395    0.224937 
H  0.200194  0.590819   1.62961   -0.600241   -0.0519735  -0.174354 
H -0.135866 -0.813356  -1.08533   -0.00295343  0.0855749   0.327113 
H -1.95132   1.82612   -1.14869    0.569608    0.766517   -0.206496 
H -4.4715    2.03792   -0.995551   0.516096   -0.091915   -0.0835173
H -4.6071   -1.84677    0.829516  -0.0698608   0.362636   -0.237108 
H -2.14701  -1.93291    0.850506  -0.221977    0.174037   -0.334388 
H  1.81233   0.209205  -1.61921   -0.207363    0.153053    0.124658 
H  4.2043    0.085075  -1.99655   -0.0354492  -0.305419    0.133953 
36
Energy=-232.310401327 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63911   1.32377    0.626234   -0.445817  -0.348023  -0.27079   
N  6.09484   0.0653596  0.173702    0.635815   0.580845  -0.367926  
C  6.96907  -1.04518   -0.124403   -0.125872  -0.437216  -0.0811243 
C  4.76106  -0.0100411  0.0772663  -3.22539   -0.747457  -1.95643   
C  3.87047   0.171346   1.1482      0.137942  -0.363521  -0.644306  
C  2.51593  -0.0279047  1.02469    -0.80861    0.21026   -1.12016   
C  1.91615  -0.298775  -0.21991     0.495949   0.715177  -0.688902  
C  0.472192 -0.43783   -0.492945   -0.0572488 -0.732411   0.519487  
C -0.464666  0.424001  -0.124199    1.00895    1.60653    0.864564  
C -1.90474   0.401366  -0.0378893  -1.35676   -1.41326   -0.585139  
C -2.76011   1.09123   -0.908141    0.671501  -0.695582   0.358445  
C -4.1128    0.859252  -0.890458   -0.214746   0.335343   0.0801629 
C -4.60381  -0.0342115  0.0270879  -0.393132  -0.665702   0.355983  
N -6.03069  -0.174981  -0.00936412 -1.62658   -1.92932   -0.0419782 
O -6.54369  -0.854257  -0.916435    1.03214    1.34007    1.09175   
O -6.66431   0.275026   0.929165    0.332881   0.0687098 -0.445552  
C -3.80504  -0.757419   0.92704    -0.773689   0.567697  -0.00840693
C -2.46371  -0.500197   0.89618     0.880942   0.397965   0.0103099 
C  2.7571   -0.302793  -1.3522      1.21455   -0.749941   0.679506  
C  4.14651  -0.259757  -1.21619    -0.318602   0.697557   1.42168   
H  7.35685   1.08313    1.36106     0.993941   0.254555   1.09563   
H  5.88708   2.03367    1.00695     0.141856  -0.673457  -0.0834402 
H  7.10618   1.78454   -0.220615    0.580323   0.607021  -0.521681  
H  7.059    -1.52706    0.848094    0.424849  -0.809711  -0.0160093 
H  6.63461  -1.80857   -0.899071   -0.132905   1.22165    0.950127  
H  7.95765  -0.716912  -0.432206    0.0447632  0.262236  -0.092144  
H  4.2009    0.421305   2.12243     0.629334   0.166459   0.630962  
H  1.90089   0.100447   1.89527    -0.240752  -0.105545   0.152995  
H  0.224255 -1.38234   -0.981467   -0.169817   0.263122   0.0395782 
H -0.14218   1.37441    0.33063     0.419902  -0.241649  -0.140455  
H -2.33996   1.70605   -1.655       0.388293   0.682009  -0.540435  
H -4.84714   1.36975   -1.51167     0.510558  -0.019091  -0.0701612 
H -4.2073   -1.44653    1.66626    -0.126044   0.221517  -0.361569  
H -1.79732  -0.945453   1.63748    -0.20628   -0.0771285 -0.413647  
H  2.37613  -0.465704  -2.34755    -0.28938    0.112199   0.0301326 
H  4.77457  -0.212258  -2.09739    -0.032864  -0.3019     0.168933  
36
Energy=-232.563610187 Properties=species:S:1:pos:R:3:forces:R:3
C  4.63274    2.21335  -3.91268   -1.2148     0.14491   -0.949722   
N  3.49574    2.84581  -3.28721   -0.0292497  0.767715  -1.52473    
C  3.06312    4.15345  -3.72217    0.595      0.125619  -0.490012   
C  2.84712    2.14905  -2.345     -1.53277   -0.664021   3.35944    
C  2.21362    0.913646 -2.5581    -0.0615525  0.572599   0.474518   
C  1.46355    0.290933 -1.58889    0.223584  -0.0366981  1.27116    
C  1.39063    0.787748 -0.273603   0.971883   0.139878   0.48421    
C  0.698275   0.153217  0.864528  -0.538254   0.822804  -0.547791   
C  0.748938  -1.13608   1.16716    0.72027   -2.49905   -1.63082    
C -0.0806358 -2.02338   1.95137   -0.612677   1.38058    1.50059    
C -0.0471417 -3.42334   2.01378    0.510065   0.957092   0.0692726  
C -0.802452  -4.1014    2.93771   -0.22748   -0.185672  -0.44124    
C -1.6168    -3.37326   3.76712   -0.457245   0.183186   1.00225    
N -2.36755   -4.17818   4.688     -1.38439    0.961786   1.87079    
O -2.34411   -3.87552   5.89433    0.26534   -0.390658  -1.70991    
O -3.11231   -5.02428   4.2251     0.651096  -0.02769    0.0371437  
C -1.69951   -1.97182   3.75735   -0.317313  -0.483544   0.136698   
C -0.945926  -1.32191   2.8214    -0.196702   0.0641731 -0.346367   
C  2.16686    1.926     0.0282766 -0.281889   0.844763  -1.35341    
C  2.80136    2.65231  -0.982023  -0.021012  -1.35657   -0.86381    
H  5.48502    2.62319  -3.44505    1.42705    0.337083   0.231625   
H  4.66451    2.3441   -5.00646   -0.0214938  0.181596   0.289996   
H  4.56815    1.1609   -3.72351    0.137297  -0.579051   0.153038   
H  4.01512    4.65057  -3.90272   -0.155311   0.652454  -0.368338   
H  2.42291    4.20232  -4.66158    0.686237  -0.491596   0.808211   
H  2.52681    4.71485  -2.96257   -0.0247278 -0.283034   0.237456   
H  2.237      0.420144 -3.49442    0.192641  -0.0715611 -0.878507   
H  0.98363   -0.637492 -1.83458   -0.26456   -0.153486   0.0420591  
H  0.0657705  0.849428  1.41901    0.160786  -0.16487   -0.0771674  
H  1.43625   -1.77554   0.59024    0.0657015  0.548627  -0.183394   
H  0.651709  -3.94365   1.41945    0.53176   -0.479669  -0.686696   
H -0.854766  -5.18471   3.03497    0.312051   0.290064  -0.272438   
H -2.36605   -1.40561   4.40409    0.158695  -0.440938  -0.000373523
H -1.04126   -0.242857  2.68571    0.0917838 -0.471315   0.312072   
H  2.19827    2.3512    1.01854   -0.0405219 -0.25081    0.163866   
H  3.4345     3.49331  -0.72693   -0.319281   0.0553101 -0.119657   
36
Energy=-232.705580475 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63055  -1.73821  -0.68519   -0.635382  -0.00555252  0.288502  
N  5.64146  -1.97627   0.339325   0.293282   0.00675428  0.229826  
C  5.87549  -2.93357   1.39568    0.286804   0.125615    0.247674  
C  4.52576  -1.2378    0.277396  -3.78958    0.445443   -0.212716  
C  4.49036   0.164679  0.346323  -0.45733   -0.512574    0.006425  
C  3.31299   0.872743  0.392908  -1.18079   -0.232576   -0.386817  
C  2.06249   0.244129  0.240543  -1.19079   -1.17739    -0.0617317 
C  0.715091  0.855408  0.311928   2.50612    1.57159     0.135066  
C -0.48524   0.341217  0.0855614 -0.357423  -1.52806    -0.404014  
C -1.7487    0.998491 -0.0899781 -0.437711   0.275324    0.166335  
C -1.90559   2.38052   0.0840285 -0.101647  -0.499597   -0.560542  
C -3.11187   2.98544  -0.166744  -0.166898   0.310618    0.37317   
C -4.16411   2.19469  -0.552435  -1.08663   -0.933661   -0.65799   
N -5.41369   2.86005  -0.784491  -1.24185    1.48642     0.858807  
O -5.98167   3.32177   0.221279   0.797059  -0.790547   -1.30324   
O -5.8048    3.0549   -1.92198    0.275201  -0.5485      0.500399  
C -4.07677   0.806713 -0.744454  -0.164834   0.51486     0.177693  
C -2.86835   0.227984 -0.47788    0.801331  -0.404199    0.433688  
C  2.06653  -1.14215  -0.019286   1.52399   -0.751054    0.791934  
C  3.24068  -1.89073   0.0894435  0.576084   1.38484    -0.336439  
H  7.55485  -1.65367  -0.183647   1.49637    0.268244    0.146587  
H  6.42726  -0.858998 -1.31774   -0.113553  -0.272379    0.630267  
H  6.62706  -2.59543  -1.32767    0.288488  -0.642175   -0.655193  
H  6.94512  -2.81111   1.55981    0.189899  -0.386698    0.607802  
H  5.32051  -2.79869   2.37983    0.481917   0.419637   -1.47727   
H  5.69573  -3.9592    1.08656   -0.104476  -0.322555   -0.187587  
H  5.36972   0.749747  0.418413   0.88918    0.127253    0.0621343 
H  3.36472   1.94191   0.475779  -0.0956672  0.264978    0.162076  
H  0.854154  1.91602   0.530974  -0.48197    0.0267276  -0.0896809 
H -0.557219 -0.743712 -0.0930354  0.0543871  0.489871    0.0466195 
H -1.05587   2.96704   0.299226   0.636581   0.486431    0.384585  
H -3.32499   4.0447   -0.0314464  0.415797  -0.231512    0.00131131
H -4.92358   0.185821 -1.02826    0.12739    0.423113    0.022845  
H -2.75692  -0.857756 -0.502492  -0.04475    0.352618   -0.194479  
H  1.15652  -1.69619  -0.184519  -0.0017126  0.169927   -0.1021    
H  3.23541  -2.94401  -0.163116   0.013128   0.0887614   0.35605   
36
Energy=-232.506814865 Properties=species:S:1:pos:R:3:forces:R:3
C  4.94024    0.212067   4.36992  -0.17304     1.0211     0.127948  
N  4.5691     1.17597    3.36105   1.00583     0.555967   0.83409   
C  5.07376    2.5285     3.40449   0.215705    0.0361824  0.842932  
C  3.79143    0.724046   2.36861  -2.98692    -0.0994645 -2.3722    
C  4.14741   -0.302006   1.47785  -0.534858    0.520133   0.0911799 
C  3.3635    -0.654042   0.404862 -1.3127      0.0821773 -0.301421  
C  2.08595   -0.0972683  0.204821 -1.22285     1.0725     0.284967  
C  1.14778   -0.336338  -0.916293  2.08169    -1.3393    -0.0820532 
C -0.0948679  0.0802236 -1.11311  -0.474672    1.33417    1.3543    
C -1.1083    -0.299458  -2.05926  -0.297102   -0.838357  -0.991848  
C -0.852322  -0.36399   -3.43593  -0.0608429  -0.510412   0.771597  
C -1.79251   -0.866946  -4.30022  -0.0395367   0.197376  -0.304226  
C -2.9988    -1.2654    -3.78317  -0.677425   -0.489353   0.181255  
N -3.92397   -1.73741   -4.77232  -1.51699    -1.9765    -0.234516  
O -3.77696   -2.88346   -5.23312   0.227416    1.9076     0.598433  
O -4.88894   -1.03573   -5.0199    0.53873    -0.0913454 -0.00711002
C -3.32109   -1.22704   -2.41729  -0.245239    0.232855  -0.773618  
C -2.37224   -0.712372  -1.57998   0.711913    0.774509   0.540329  
C  1.61469    0.800728   1.18502   1.48703     0.800297   0.721407  
C  2.46152    1.28181    2.18615   0.734603   -1.38655   -0.215637  
H  5.47005   -0.554393   3.87508   0.635998   -1.26757   -0.108154  
H  4.0865    -0.185473   4.94224   0.00476536  0.101206  -0.412566  
H  5.57577    0.721135   5.06603   0.515894    0.0846513  0.475033  
H  4.78586    2.84282    4.40667   0.395672    0.774763   0.193652  
H  6.19544    2.664      3.26955  -1.03161    -0.592857   0.126351  
H  4.6015     3.19773    2.69112  -0.201457   -0.328347  -0.154815  
H  5.06457   -0.825098   1.5551    0.795447   -0.18343    0.322705  
H  3.71548   -1.42796   -0.250754  0.0600972  -0.0902259 -0.311633  
H  1.63674   -1.03084   -1.60245  -0.516761   -0.0625172 -0.274239  
H -0.514094   0.809546  -0.40143   0.191821   -0.395103   0.00107954
H  0.114098  -0.128386  -3.78644   0.786299    0.427001  -0.298883  
H -1.68462   -0.927154  -5.38211   0.357774    0.0810074  0.339095  
H -4.28941   -1.52407   -2.02074   0.24848    -0.0273336 -0.365249  
H -2.59398   -0.553594  -0.522872  0.113115   -0.298392  -0.29567   
H  0.634239   1.24574    1.12956  -0.0201147  -0.186927  -0.0472669 
H  2.06958    1.9306     2.95989   0.203848    0.160486  -0.255242  
36
Energy=-232.540283242 Properties=species:S:1:pos:R:3:forces:R:3
C -1.67324   0.666194   5.02977   0.220908  -0.158004  -0.559723 
N -2.01752   0.25873    3.6881   -0.7442     1.01815    1.10569  
C -3.3531   -0.20556    3.3953   -0.234728  -0.584541   0.722649 
C -1.06781   0.408941   2.75567   2.15586   -1.19961   -2.90867  
C -0.480293  1.63511    2.4031   -0.0451293 -0.673579  -0.218416 
C  0.408477  1.75621    1.36139   0.91493   -0.877227  -0.491918 
C  0.890259  0.632958   0.662591 -0.437254  -1.28801   -0.483098 
C  1.79111   0.640297  -0.511506  0.353297   1.70167    1.05569  
C  1.95223  -0.22923   -1.49862  -1.62761   -1.30756    0.570809 
C  2.92373  -0.37945   -2.55056   1.53502    0.726249  -0.550706 
C  2.94638   0.444706  -3.68421   0.363982  -0.186455   0.881027 
C  3.99053   0.384461  -4.57305  -0.226294  -0.126083  -0.528126 
C  4.98601  -0.529926  -4.34033   1.17831   -0.953215   0.0589738
N  6.03587  -0.586659  -5.31562   0.333935   0.759314  -1.55851  
O  5.70208  -0.426176  -6.50314   0.340601  -0.346078   1.5762   
O  7.19581  -0.676085  -4.95317  -0.563317  -0.340001   0.0811265
C  5.02504  -1.38502   -3.22755  -0.0159529  0.107175  -0.571334 
C  3.96886  -1.31256   -2.36413  -0.987017  -0.138712   0.453124 
C  0.465955 -0.634953   1.11165  -1.56343    0.28766    0.475054 
C -0.552786 -0.758393   2.05914   0.499863   1.44806    0.511996 
H -2.43318   1.33011    5.33754  -0.691456   0.991411   0.932018 
H -0.672785  1.11849    5.12456  -0.507298  -0.0988296 -0.405327 
H -1.67718  -0.218038   5.63454  -0.0304979 -0.578641   0.763493 
H -3.26352  -1.28257    3.52976  -0.86929   -0.463163   0.015767 
H -4.18734   0.193677   4.05816   1.34773   -0.244758  -0.474367 
H -3.66496  -0.0169776  2.37209   0.307354   0.204735  -0.121212 
H -0.730223  2.54224    2.8883   -0.46265    0.50706    0.587951 
H  0.793366  2.73168    1.13121   0.0380443  0.218254  -0.236636 
H  2.40538   1.53946   -0.431481  0.275827  -0.157038  -0.536629 
H  1.27358  -1.09637   -1.53917   0.0161526  0.198976   0.343266 
H  2.20933   1.1922    -3.78598  -0.756627   0.535238  -0.144543 
H  4.07206   0.968006  -5.4888   -0.263652   0.0159212  0.356161 
H  5.80774  -2.12261   -3.06484  -0.0792525  0.369381  -0.262401 
H  3.88003  -2.01992   -1.53733   0.168594   0.367349  -0.128029 
H  0.81369  -1.54888    0.657532  0.260543   0.104862  -0.0706337
H -0.830463 -1.73759    2.42967  -0.205287   0.160043  -0.240715 
36
Energy=-233.891309174 Properties=species:S:1:pos:R:3:forces:R:3
C  5.28056    3.41202    2.03394   -0.725488   0.572647  -0.61394   
N  4.74112    2.20042    2.58352    0.581465   0.129397   0.349363  
C  5.07519    1.88979    3.95447    0.443966  -0.569991  -0.451625  
C  3.77245    1.49994    1.93225   -0.326592  -0.237608  -0.0306349 
C  2.82711    2.16166    1.12249    0.600482   0.368132   0.0775286 
C  1.9154     1.46767    0.392591  -0.400726  -0.675003   0.00601628
C  1.83566    0.0544589  0.465894   0.306511   1.34378   -0.0724445 
C  0.867437  -0.679049  -0.272648  -0.187308  -0.457538  -0.0414703 
C -0.0384824 -0.221114  -1.15262   -0.278826  -0.0371247 -0.396866  
C -0.997186  -1.05084   -1.86455    0.0741571 -0.245947   0.3213    
C -0.949546  -2.46365   -1.9026     0.257075   0.388322   0.0834767 
C -1.9468    -3.15826   -2.54175    0.604648  -0.912414   0.594974  
C -3.02483   -2.51424   -3.09358   -0.685164  -0.0210681 -0.468576  
N -4.07826   -3.30783   -3.65052   -0.738983   0.178448  -0.106174  
O -3.99234   -4.51987   -3.60395    0.323607  -0.0570543  0.0483985 
O -5.05737   -2.73766   -4.11381    0.423331   0.141085   0.100614  
C -3.09672   -1.12756   -3.08879   -0.688483   0.397912  -0.215597  
C -2.08874   -0.418351  -2.49233    0.529293  -0.264299   0.124481  
C  2.76736   -0.573059   1.29021   -0.338666  -0.819407   0.19565   
C  3.68348    0.100313   2.0588    -0.175576   0.477285  -0.524222  
H  6.35757    3.3622     1.90655    0.255827  -0.0879034  0.362905  
H  5.00707    4.31895    2.61734    0.206452  -0.459087  -0.132409  
H  4.87615    3.54272    1.01147    0.207644  -0.0103199  0.492976  
H  4.44346    1.07723    4.28273   -0.120907  -0.21123    0.142927  
H  6.13143    1.5827     4.12053   -0.439538   0.307459  -0.300568  
H  4.84451    2.74609    4.55421    0.0684276  0.616172   0.547864  
H  2.85093    3.25093    1.07283   -0.0877331 -0.364471  -0.00680226
H  1.20003    2.00254   -0.20238   -0.107066   0.125461  -0.107902  
H  0.842431  -1.7299    -0.0536316  0.134197  -0.390774   0.0369467 
H -0.0956387  0.844577  -1.3442    -0.0740036 -0.131785  -0.110793  
H -0.140673  -3.03442   -1.44862   -0.180409   0.354409  -0.126118  
H -1.93601   -4.24632   -2.54105    0.035117   0.212634  -0.10449   
H -3.98327   -0.63686   -3.5109     0.512463  -0.223214   0.127652  
H -2.07476    0.648146  -2.47755   -0.288267   0.479488  -0.0601978 
H  2.71493   -1.66002    1.3253     0.155574   0.148019   0.146455  
H  4.37873   -0.442934   2.66822    0.123499  -0.0644107  0.111305  
36
Energy=-233.1141182 Properties=species:S:1:pos:R:3:forces:R:3
C  4.45583   -4.42865   1.47294     0.928818  -0.334418   0.508256  
N  4.65538   -3.34864   0.54661     0.0573343  0.171706   0.3305    
C  5.81674   -3.35507  -0.312916    0.062117   0.448251   0.607977  
C  3.63561   -2.47493   0.323362   -0.352517   0.453908  -0.356334  
C  2.29363   -2.89737   0.412252    0.647516  -0.507369   0.44055   
C  1.26741   -2.0162    0.285819   -0.215743   0.886485  -0.514768  
C  1.5027    -0.649103 -0.00500868  0.342185  -1.34527    0.194688  
C  0.387867   0.221172 -0.165817   -0.862485   1.44205    0.209293  
C  0.444574   1.56098  -0.246013    0.684041   1.68881    0.756467  
C -0.563208   2.66499  -0.191774   -1.12476   -1.5459    -1.25773   
C -0.706512   3.60148  -1.24163     0.729882  -0.461674   0.601128  
C -1.8686     4.32483  -1.35043     0.189922   0.560916  -0.774071  
C -2.92235    4.11562  -0.497634   -0.177042  -0.302867   0.201684  
N -4.14253    4.81862  -0.75694    -1.40085    0.917768   0.513446  
O -5.03127    4.27743  -1.3861      0.611021  -0.236456   0.0253032 
O -4.26808    5.93685  -0.275079    0.496374  -0.546466  -0.246974  
C -2.81111    3.21581   0.554058   -0.860699   0.23913    0.304788  
C -1.64284    2.51713   0.701629    0.771806   0.0642923 -0.400743  
C  2.83723   -0.262417 -0.109201   -0.0736527  0.822508  -0.386511  
C  3.8945    -1.13198  -0.0117985  -0.581579  -0.380797   0.385088  
H  4.17239   -5.35074   0.974858   -0.356055  -0.308807  -0.140036  
H  3.75013   -4.21231   2.30532     0.416716   0.141121  -0.816455  
H  5.44481   -4.63844   1.92458    -0.316511   0.0814725  0.0473693 
H  5.65276   -2.64706  -1.11224    -0.0171273  0.17676   -0.190218  
H  6.77154   -3.08135   0.188051   -0.542059  -0.229939   0.00987383
H  5.89911   -4.32872  -0.750377    0.318056  -0.716828  -0.273095  
H  2.08778   -3.95057   0.607037    0.047015   0.357372  -0.021937  
H  0.256885  -2.37296   0.344102   -0.282343  -0.0441981  0.0385326 
H -0.588903  -0.224471 -0.180388   -0.283626  -0.315782  -0.0248694 
H  1.40627    2.0542   -0.159102    0.450393  -0.288802  -0.310219  
H  0.0785543  3.78437  -1.974      -0.126457  -0.293477   0.282987  
H -1.99997    5.0186   -2.17833     0.113461  -0.076528   0.17658   
H -3.67813    3.04485   1.20519     0.515698   0.0915084 -0.21518   
H -1.48773    1.83039   1.50298    -0.224203  -0.361554   0.345276  
H  3.01179    0.793153 -0.311088    0.234358  -0.270476  -0.0219002 
H  4.90011   -0.769063 -0.0950208   0.180999   0.0235498 -0.0287476 
36
Energy=-232.767031521 Properties=species:S:1:pos:R:3:forces:R:3
C -1.9366     4.91694   0.0752487 -0.618513   -0.0734355 -0.310898 
N -0.563488   4.60189  -0.203401   0.446681    0.0660305 -0.0413654
C  0.401331   5.67372  -0.296446   0.0919319  -0.180721  -0.0108025
C -0.127899   3.31465  -0.123317   0.331161   -0.61873    0.199186 
C -0.723542   2.40813   0.777062  -0.3447      0.695609  -0.288187 
C -0.363546   1.09837   0.800146   0.736693   -0.619626  -0.357419 
C  0.670276   0.604351 -0.034151  -1.2481      1.76618    0.792162 
C  1.01502   -0.775039  0.0257165  1.11996    -1.09874   -0.349397 
C  2.2418    -1.28078   0.235448  -1.06717     0.410852  -2.24605  
C  2.4751    -2.72227  -0.0231332  0.986571   -0.61031    1.04494  
C  2.57762   -3.52731  -1.18121   -0.553289    1.49932    0.465787 
C  2.96032   -4.84063  -1.06175    0.254158   -0.241672  -0.833881 
C  3.30637   -5.37584   0.152833   0.150621    0.10161    0.264441 
N  3.81053   -6.71581   0.173282   0.196631   -1.54885    0.791485 
O  4.95195   -6.93751  -0.182506  -0.328899    0.576381  -0.200511 
O  3.07726   -7.5944    0.607756   0.0712194   0.701629  -0.224358 
C  3.20235   -4.61949   1.31267    0.350118   -0.820701   0.621443 
C  2.78149   -3.32018   1.21552   -0.126108   -0.203851  -0.73559  
C  1.25712    1.52583  -0.898932   0.867158   -0.722636   0.0160873
C  0.933713   2.85923  -0.928583  -0.776724   -0.221583   0.376634 
H -2.07414    5.98094   0.241543   0.16659     0.0600168  0.294417 
H -2.38535    4.33883   0.913152   0.398596    0.575401  -0.465048 
H -2.52504    4.69005  -0.834878  -0.0153715  -0.0984868  0.262179 
H  0.532427   6.09253   0.690717   0.267414    0.335797   0.524074 
H  1.40729    5.39085  -0.677963  -0.959348   -0.0773133  0.214775 
H -0.0261836  6.43231  -0.919289  -0.00379645  0.602347  -0.565795 
H -1.5017     2.77217   1.449      0.30411    -0.284735  -0.188226 
H -0.826212   0.437561  1.50803   -0.10319    -0.229626   0.135976 
H  0.231121  -1.47715  -0.187432  -0.408875   -0.21587    0.0942529
H  3.07465   -0.601553  0.379284   0.0378802  -0.375033   0.175551 
H  2.35482   -3.14965  -2.17814    0.0249796   0.131309   0.383794 
H  3.07836   -5.45421  -1.95258   -0.127315    0.153408   0.13599  
H  3.51268   -5.06121   2.26844   -0.266097    0.233324  -0.415241 
H  2.65815   -2.69634   2.07193    0.147755    0.0513585  0.520064 
H  2.03548    1.13537  -1.5525    -0.0643406   0.202802   0.033678 
H  1.41883    3.51605  -1.62367    0.0616088   0.0785438 -0.114149 
36
Energy=-233.441466471 Properties=species:S:1:pos:R:3:forces:R:3
C -0.96347   -4.25627    3.04162  -0.49787   -0.71242    -0.246335  
N -1.26322   -2.85158    3.06326  -0.0507853 -0.346425   -0.0450895 
C -2.16357   -2.34996    4.07588  -0.504007  -0.31878    -0.592143  
C -0.510061  -1.99582    2.31925   0.188859   0.608046   -0.0898271 
C  0.847402  -2.27254    2.05852  -0.505219  -0.577568    0.215341  
C  1.58433   -1.47722    1.23999   0.0939028  1.06981    -0.157902  
C  1.03682   -0.301975   0.667331 -0.226136  -1.48912     0.862141  
C  1.86261    0.531699  -0.137866  0.295704   0.776145   -0.884435  
C  1.52097    1.08473   -1.31353  -0.257827   0.330624   -0.0569757 
C  2.35407    1.95911   -2.12407   0.674469   0.0431948   0.17004   
C  3.46092    2.66861   -1.60327  -0.588084  -0.334139    0.109168  
C  4.25575    3.40089   -2.45034   0.916931   0.0689958   0.659207  
C  4.03687    3.41106   -3.80437  -0.128436  -0.206053   -0.622781  
N  4.96726    4.08879   -4.65617   1.12371    0.738004   -0.351491  
O  4.59154    5.07195   -5.26511  -0.412847  -0.315718    0.00412814
O  6.12764    3.70057   -4.69048  -0.755831  -0.18038     0.313892  
C  2.95043    2.73911   -4.34863   0.078074   0.150245   -0.773067  
C  2.12343    2.03857   -3.51191  -0.116761  -0.00393281  0.868881  
C -0.300337  -0.0402162  0.958591 -0.0146673  0.830821   -0.518696  
C -1.06357   -0.809325   1.80084   0.613309  -0.566051   -0.213823  
H -0.864351  -4.66129    4.04402   0.324939  -0.0147553   0.281434  
H -0.0817174 -4.54148    2.42612  -0.747654   0.423251    0.500708  
H -1.84609   -4.76784    2.61111   0.226174  -0.0338697  -0.0308999 
H -2.48011   -1.35959    3.78255  -0.163913   0.187132    0.0397155 
H -3.07866   -2.96309    4.23149   0.698571   0.114272   -0.280315  
H -1.62195   -2.26121    4.99508   0.195719  -0.0511093   0.904294  
H  1.29831   -3.15623    2.51163  -0.0453388  0.363961   -0.189569  
H  2.61929   -1.70772    1.07393   0.264519  -0.032833   -0.11207   
H  2.86188    0.712669   0.210861  0.349805  -0.138377    0.203204  
H  0.547232   0.864574  -1.73666   0.0119094 -0.0266258   0.030887  
H  3.71035    2.66782   -0.543114 -0.272991  -0.0842483  -0.315278  
H  5.13103    3.91736   -2.06156  -0.210603  -0.0263223  -0.031844  
H  2.81334    2.7384    -5.43772  -0.0647964  0.0363209   0.571318  
H  1.25966    1.52265   -3.86627  -0.268487  -0.23883    -0.432382  
H -0.721139   0.852179   0.49814  -0.0829463 -0.125552    0.197879  
H -2.09048   -0.556951   1.97876  -0.141393   0.0822883   0.0126847 
36
Energy=-232.992858975 Properties=species:S:1:pos:R:3:forces:R:3
C -3.82974  -2.54173    -0.433364    0.0873498 -1.07302     0.8077   
N -3.49846  -1.31601     0.237525   -0.945645   0.481193   -0.307808 
C -4.47394  -0.724573    1.12441     0.236552   0.430751   -0.229459 
C -2.22919  -0.825226    0.202504    0.441282   0.235762    0.0944551
C -1.12182  -1.69641     0.157438   -0.672482  -0.28022    -0.284996 
C  0.144093 -1.22113     0.0264031   0.463832   0.667792    0.215864 
C  0.408075  0.171078   -0.00485037 -0.54891   -1.41039    -0.398935 
C  1.73133   0.678787   -0.115111    1.0853     0.568241    0.174487 
C  2.8836   -0.00261486 -0.227815    1.80423   -1.6706      1.27693  
C  4.32569   0.388123   -0.0189077  -1.41946    1.30283    -1.6107   
C  5.44716  -0.244732   -0.603329   -1.0582    -0.291604    0.466303 
C  6.62891   0.444505   -0.721493    0.587024  -0.609327   -0.470685 
C  6.73045   1.75823    -0.340415   -0.261245   0.557329    0.168439 
N  7.94908   2.46597    -0.594109    1.36797    0.470562   -0.67094  
O  8.77783   2.53344     0.293123   -0.484464  -0.0742098   0.149287 
O  8.14771   2.92244    -1.7124     -0.608409  -0.354995    0.561915 
C  5.65462   2.4064      0.25167     0.35555    0.737736    0.248292 
C  4.48147   1.71958     0.41534     0.204579  -0.569403    0.020869 
C -0.702186  1.01015     0.0632115   0.372177   0.788674    0.202416 
C -1.9898    0.562301    0.221032    0.342472  -0.621663   -0.210522 
H -3.53152  -2.56031    -1.4771     -0.0912287  0.361583   -0.209137 
H -4.90615  -2.80668    -0.339501    0.756775   0.407814   -0.105543 
H -3.24717  -3.35206     0.0462666  -0.423878  -0.175408   -0.127246 
H -4.13872  -0.865385    2.1417      0.0837781  0.0855382   0.580045 
H -4.657     0.362925    0.978227    0.138517  -0.677246   -0.173427 
H -5.38774  -1.26898     1.00298    -0.625876  -0.0311738  -0.0550241
H -1.29857  -2.77142     0.208839    0.146108   0.370091   -0.0698324
H  0.966328 -1.91069     0.0100222   0.140086  -0.14216    -0.0330059
H  1.8045    1.74829    -0.0543494  -0.0868561  0.474959   -0.0670387
H  2.8585   -1.08655    -0.21643    -0.377403  -0.172425   -0.398229 
H  5.41835  -1.27286    -0.961482   -0.241416   0.306207    0.0972767
H  7.48374  -0.023807   -1.20517    -0.164397   0.00299845  0.158182 
H  5.75161   3.46601     0.52139    -0.0977194 -0.548817   -0.0137266
H  3.62813   2.15447     0.884917   -0.163389   0.45987     0.132516 
H -0.494469  2.07793     0.0167673  -0.232661  -0.0927315   0.0338883
H -2.80236   1.26096     0.259946   -0.109933   0.0854632   0.0473907
36
Energy=-233.35571348 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0210658 -4.47319  -3.08947  -0.519502   -0.400874   -0.778906 
N -0.891584  -3.80924  -2.15917   0.0200922   0.760097    0.164289 
C -2.13958   -4.42037  -1.76247   0.171477    0.146019   -0.0103317
C -0.424367  -2.73318  -1.46856   0.0922954   0.434298    0.554154 
C  0.940316  -2.63288  -1.12967  -0.249561   -0.519592   -0.631579 
C  1.43671   -1.52213  -0.525172 -0.19998     0.927629    0.429947 
C  0.591604  -0.447108 -0.15233   0.35593    -1.48805    -0.992879 
C  1.09906    0.695408  0.52488   0.37901     0.538567    0.419633 
C  2.24191    1.36115   0.289426 -0.503966   -0.550485    1.06356  
C  2.62874    2.48436   1.14017   0.615796    0.320437   -0.28647  
C  2.27963    2.76309   2.48188  -0.36501    -0.608085   -0.87982  
C  2.80825    3.86707   3.10422  -0.144638   -0.295035    0.99293  
C  3.7187     4.67535   2.47243   0.502384    0.189951   -0.374667 
N  4.33301    5.74057   3.20621   0.315799    0.819698    1.09604  
O  4.0728     6.88748   2.89725   0.00116428 -0.264637   -0.444721 
O  5.04398    5.46513   4.16384  -0.431076   -0.338945   -0.634069 
C  4.07231    4.44107   1.15025   0.580317    0.63767    -0.159481 
C  3.52139    3.3683    0.501843 -0.351301   -0.226936    0.457774 
C -0.75615   -0.581181 -0.479337 -0.371955    0.552579    0.698547 
C -1.29229   -1.69976  -1.0665    0.787793   -0.0530477  -0.208265 
H  0.320094  -5.43335  -2.71483   0.3601     -0.244422    0.23252  
H  0.846116  -3.87009  -3.43868  -0.804267   -0.225473    0.538292 
H -0.635505  -4.7137   -3.97868   0.23423     0.111837    0.071085 
H -1.91074   -5.28953  -1.16308  -0.042481   -0.51217     0.410965 
H -2.83019   -3.77773  -1.17289   0.800704   -0.239089   -0.573283 
H -2.62565   -4.75737  -2.65484  -0.620574   -0.198765   -0.533399 
H  1.60471   -3.46047  -1.38109  -0.195741    0.289205    0.11624  
H  2.4778    -1.48376  -0.267317  0.250236    0.0740582   0.092429 
H  0.495965   1.04173   1.34294  -0.42685     0.297785    0.0996806
H  2.91527    0.99759  -0.478741 -0.0738953   0.440717    0.0288524
H  1.59296    2.13718   3.05009   0.20539     0.0537918  -0.333196 
H  2.57384    4.06527   4.14814  -0.0405035  -0.0338062  -0.216158 
H  4.82457    5.08465   0.67608  -0.463782   -0.285993    0.135671 
H  3.7345     3.15029  -0.520351  0.344022    0.099737   -0.402639 
H -1.39626    0.257332 -0.209858 -0.0646471  -0.217062   -0.0939909
H -2.33849   -1.73755  -1.29872  -0.147008    0.00838922 -0.0487586
36
Energy=-232.993437087 Properties=species:S:1:pos:R:3:forces:R:3
C  3.57503   4.86943    1.80342  -0.937787   0.12105   -0.391803 
N  4.07136   3.5243     1.87787   0.792102   0.680684   0.0294111
C  5.1904    3.27956    2.75849   0.355288   0.0911491 -0.655159 
C  3.36549   2.48743    1.34892  -0.11995   -0.497994   0.0281569
C  1.95707   2.52539    1.30211   0.373718   0.752147   0.0713706
C  1.24531   1.54208    0.692126  0.0475704 -0.84467   -0.159883 
C  1.88581   0.406764   0.135602 -0.419482   1.53658    0.175474 
C  1.1481   -0.63857   -0.484083 -0.336111  -0.683838  -0.253836 
C -0.1842   -0.777387  -0.5863   -1.80529   -1.07503    1.90685  
C -0.94065  -2.05903   -0.862011  0.933381   1.25514   -1.61301  
C -2.27386  -2.44775   -0.595176  0.95978    0.971007   0.532421 
C -2.84001  -3.46794   -1.3192   -0.82198    0.0157052  0.297243 
C -2.1607   -4.08059   -2.34126   0.161199   0.0549013 -0.237318 
N -2.86577  -5.04793   -3.12696  -0.0649417 -1.47058   -0.903989 
O -3.53325  -4.68575   -4.07663   0.180762   0.416847   0.472029 
O -2.72049  -6.22914   -2.84056   0.0632178  0.716016   0.216165 
C -0.845001 -3.73563   -2.62059   0.212613  -0.658375  -0.676264 
C -0.251782 -2.74895   -1.87941  -0.548047  -0.431097   0.407313 
C  3.2767    0.38383    0.214593  0.19754   -0.84113   -0.19825  
C  4.02215   1.348      0.845567 -0.699015   0.342609  -0.138463 
H  4.38118   5.59661    1.80502   0.209694  -0.102797   0.306299 
H  2.83415   5.11964    2.59473   0.443735  -0.0365948 -0.188137 
H  3.07147   5.00102    0.826085  0.0460264 -0.104773   0.397478 
H  5.5509    2.27794    2.5744    0.186238  -0.189741   0.0635958
H  6.04846   3.97521    2.62681  -0.699363  -0.20207   -0.0912087
H  4.83845   3.31983    3.76877  -0.0241193  0.191311   0.896259 
H  1.44078   3.37564    1.7494    0.156182  -0.272533  -0.193724 
H  0.173337  1.59383    0.686914 -0.194893   0.0513639 -0.0300269
H  1.75017  -1.43658   -0.875991  0.422397  -0.24649    0.0828196
H -0.828277 -0.0301858 -0.136275  0.0337354  0.139513  -0.105031 
H -2.87853  -1.97335    0.176485  0.332803   0.0538887 -0.199755 
H -3.87759  -3.74558   -1.14503   0.224657   0.0446535  0.0930951
H -0.332571 -4.21987   -3.46192  -0.163984   0.217591   0.471198 
H  0.762933 -2.45637   -2.02966   0.207006  -0.138968  -0.522676 
H  3.764    -0.480323  -0.234005  0.130335   0.181405   0.127551 
H  5.09179   1.27487    0.865654  0.164982  -0.0368897 -0.016197 
36
Energy=-233.459677895 Properties=species:S:1:pos:R:3:forces:R:3
C  5.7934     -0.0203049   3.3694     0.770159    0.567182    0.407738  
N  5.66859     0.0614736   1.94046   -0.561492   -0.367266   -0.194364  
C  6.8405      0.00273378  1.09667   -0.00154888 -0.214045    0.294669  
C  4.43687    -0.0703958   1.37601   -0.536682   -0.170314   -0.449833  
C  3.45104    -0.876843    1.9802     0.609067    0.30049     0.505829  
C  2.18966    -0.941857    1.47994   -0.4154     -0.049187   -0.934745  
C  1.83177    -0.253175    0.293963   0.902275   -0.378702    1.18008   
C  0.511264   -0.394931   -0.217746  -0.529646    0.312428   -0.304181  
C -0.176975    0.542055   -0.890895  -0.256713   -0.397076   -0.0298219 
C -1.53145     0.329443   -1.37823   -0.211995    0.0974773  -0.00567972
C -2.31191    -0.834524   -1.18894    0.795268    0.305421    0.00154949
C -3.60049    -0.870629   -1.66199   -0.261488   -0.834054    0.51868   
C -4.17162     0.222481   -2.26226   -0.0382047   0.411173    0.0310698 
N -5.55787     0.145119   -2.61242   -1.29486     0.275281   -1.13435   
O -6.40135     0.559358   -1.84072    0.627356   -0.106689    0.18287   
O -5.84111    -0.289849   -3.72101    0.492773    0.00780809  0.555874  
C -3.43015     1.37631    -2.47902   -0.720425    0.531391   -0.245647  
C -2.1301      1.41331    -2.05089    0.306217   -0.623721    0.266599  
C  2.83073     0.519123   -0.295081  -0.479442    0.270262   -0.781842  
C  4.11985     0.585552    0.17097   -0.313206   -0.244566    0.661574  
H  6.21645    -0.967715    3.68894   -0.0989026  -0.45888     0.183413  
H  4.86131     0.192391    3.93831    0.56607    -0.162484   -0.786986  
H  6.54092     0.741803    3.66346   -0.27862    -0.083928    0.0568373 
H  7.63166    -0.454952    1.67258    0.364484   -0.229365    0.113409  
H  6.73689    -0.573243    0.1506    -0.38691     0.368828    0.720076  
H  7.13318     1.00985     0.881692   0.447959    0.692582   -0.479147  
H  3.71176    -1.43873     2.87789   -0.124307    0.19318    -0.275308  
H  1.46679    -1.57693     1.95532   -0.240697   -0.123373    0.106902  
H  0.00409072 -1.32041    -0.0198838  0.0549753  -0.305962    0.2151    
H  0.271927    1.5169     -1.04527   -0.166948   -0.114385   -0.141995  
H -1.92857    -1.72066    -0.685007  -0.00527678  0.375762   -0.152924  
H -4.21851    -1.74864    -1.48549    0.186111    0.0946561  -0.0896681 
H -3.9181      2.24741    -2.93511    0.348092   -0.422742    0.140626  
H -1.5025      2.26108    -2.20976    0.0113135   0.528562   -0.1396    
H  2.54341     1.06292    -1.19352    0.267192   -0.0731583   0.0819094 
H  4.84099     1.20491    -0.325247   0.173457    0.0274137  -0.0787165 
36
Energy=-233.138046692 Properties=species:S:1:pos:R:3:forces:R:3
C  6.10272   2.32394    1.6126    -0.275704   -0.26837     1.11067  
N  5.87779   1.22652    0.714658   0.320592   -0.256859   -0.38     
C  7.01557   0.452537   0.273265  -0.175274   -0.041216   -0.151489 
C  4.62058   0.77415    0.454057  -0.597431   -0.288586    0.0116936
C  3.61438   0.837533   1.43935    0.638253    0.396497   -0.0728386
C  2.33367   0.478296   1.16309   -0.685222   -0.48732    -0.737143 
C  1.97105  -0.0358109 -0.106985   1.36826     1.09848     1.20528  
C  0.642445 -0.461423  -0.381397  -2.2341     -0.267535   -0.27091  
C -0.505594  0.185565  -0.120326   0.273937    0.776899    0.86143  
C -1.92941  -0.151507  -0.299281  -0.0180039  -1.50171    -1.36646  
C -2.51968  -0.0362058 -1.57914    0.426423    0.275729    0.555674 
C -3.74826  -0.603446  -1.81227   -0.00908583  0.175591   -1.10784  
C -4.39173  -1.335     -0.846775  -0.306388   -0.536288    0.361069 
N -5.60541  -2.01483   -1.18673   -0.892052    0.0503396  -0.596996 
O -6.43301  -2.21452   -0.318527   0.400162   -0.0480065   0.295315 
O -5.80224  -2.30647   -2.35916    0.469421    0.176049    0.418078 
C -3.84937  -1.45565    0.425772  -0.576362   -0.336716    0.433373 
C -2.64447  -0.859961   0.686831   0.655437    0.718016   -0.382337 
C  2.98902  -0.108312  -1.05558   -0.524038   -0.736485   -0.469818 
C  4.2962    0.222669  -0.800348  -0.31287     0.47277     0.639289 
H  6.19126   3.27667    1.09963    0.325094    0.110857   -0.338569 
H  6.98046   2.16583    2.2776    -0.427519    0.017818   -0.507964 
H  5.21155   2.42878    2.26136    0.623032    0.0686633  -0.18094  
H  7.43392  -0.0464665  1.13527    0.321581   -0.403966    0.39109  
H  6.80826  -0.323276  -0.496583  -0.156326    0.765311    0.591313 
H  7.74732   1.14363   -0.0915399  0.651623    0.284501   -0.481075 
H  3.87643   1.20306    2.43296   -0.256399   -0.223592   -0.288677 
H  1.59462   0.524505   1.93996   -0.248618   -0.00169411  0.145416 
H  0.559931 -1.43372   -0.829423  -0.0339642  -0.33953    -0.461688 
H -0.468586  1.13628    0.39972    0.463066    0.308295    0.0280646
H -2.04075   0.497925  -2.39858    0.080599   -0.154693    0.411532 
H -4.18991  -0.551359  -2.80536    0.0266237   0.0442933   0.205636 
H -4.36905  -2.07022    1.17221    0.256514    0.39694    -0.318528 
H -2.18857  -0.896248   1.65051    0.0978252  -0.295632    0.484701 
H  2.69938  -0.483564  -2.03576    0.226836    0.0470174   0.0794857
H  5.03188   0.150526  -1.57717    0.104075    0.00413712 -0.115833 
36
Energy=-232.954826643 Properties=species:S:1:pos:R:3:forces:R:3
C  5.05274   -4.08278   -1.18307      0.43603   -0.835637  -1.24508  
N  4.72719   -2.81937   -1.78472     -0.170196   0.497428   0.286744 
C  5.27739   -2.45707   -3.071       -0.0849502 -0.017507   0.181827 
C  3.73741   -2.05673   -1.24448     -0.614075   0.518156   0.189148 
C  2.62214   -2.65769   -0.62619      0.730808  -0.357931  -0.182929 
C  1.67568   -1.91073   -0.000220952 -0.334076   1.02354    0.0916049
C  1.73716   -0.494704   0.000452725  0.981601  -2.15232   -0.757956 
C  0.726134   0.25068    0.669047    -0.898646   1.49463    0.134409 
C -0.139986   1.10909    0.105394     2.20928    0.508984   1.12796  
C -0.927843   2.00634    0.982341    -1.37547    0.193558  -0.602937 
C -0.624229   3.11754    1.80258      0.709796  -1.13739   -0.647493 
C -1.64427    3.82718    2.38693      0.611734   0.7752     0.230668 
C -2.95869    3.51988    2.14349     -0.662457   0.0506443 -0.212536 
N -3.97801    4.37637    2.67093     -0.282956   0.522372   0.893482 
O -5.10335    3.93834    2.81347      0.111373  -0.251681  -0.387988 
O -3.6626     5.50259    3.03221      0.172915  -0.466929  -0.371121 
C -3.29356    2.42609    1.35636     -0.971181  -0.0443096 -0.0468137
C -2.28714    1.6825     0.800513     0.283854   0.430991   0.444376 
C  2.83814    0.0742734 -0.636298    -0.720226   0.915101  -0.045755 
C  3.7968    -0.650872  -1.29855     -0.245462  -0.724116   0.468794 
H  4.32011   -4.42395   -0.458145     0.223674   0.369756   0.150434 
H  6.07259   -4.11756   -0.739922    -0.50851    0.267997  -0.18622  
H  5.02102   -4.83191   -1.99785      0.234002  -0.108047   0.250956 
H  5.00748   -3.22954   -3.77635     -0.125151  -0.343366  -0.522865 
H  4.93823   -1.48454   -3.49135      0.0763459 -0.723628   0.716849 
H  6.3435    -2.46156   -2.97332      0.864575   0.214643  -0.198009 
H  2.53879   -3.74509   -0.639081    -0.122133   0.401208   0.0233626
H  0.831362  -2.3986     0.448037    -0.227206  -0.0637095  0.164547 
H  0.703225   0.17181    1.73963     -0.0672683 -0.209629   0.431476 
H -0.0978059  1.27371   -0.965489    -0.381467   0.0585569  0.18782  
H  0.398057   3.43571    2.00219     -0.199947  -0.282809  -0.218309 
H -1.41872    4.70606    2.98751     -0.0377701 -0.226124  -0.0507539
H -4.35197    2.2181     1.15279      0.512359   0.0346626  0.176694 
H -2.47984    0.817326   0.207066    -0.380054  -0.250759  -0.300133 
H  2.89091    1.16154   -0.613428     0.117021  -0.141625  -0.109977 
H  4.62432   -0.152016  -1.76357      0.133829   0.0600847 -0.0642674
36
Energy=-232.974487121 Properties=species:S:1:pos:R:3:forces:R:3
C -3.20393    1.42352   5.34278   0.419659   0.764161  -1.11012  
N -2.18486    0.528531  4.77774   0.104395   2.43802    2.21204  
C -1.86322   -0.573473  5.64432  -1.85604   -1.1241    -1.27173  
C -2.03234    0.471149  3.41152  -0.60109   -1.37499   -1.20017  
C -1.2362     1.35628   2.66941  -0.913773  -1.05598    0.698468 
C -1.06624    1.15899   1.34066  -0.0622917 -0.463484  -1.63774  
C -1.61739    0.104693  0.572892 -0.0384963  0.0489203  1.72376  
C -1.38012   -0.168251 -0.806456 -0.752783  -0.3393     0.0932077
C -0.596114   0.476358 -1.66524   0.830312   0.474252   0.13798  
C -0.359517   0.11203  -3.02735  -0.319211  -0.314972  -0.179205 
C -1.17868   -0.807295 -3.72139   1.27138    0.322493  -0.491562 
C -0.766787  -1.2193   -4.98291  -0.690331   0.749237   1.0198   
C  0.33739   -0.656637 -5.62946  -0.927563  -1.20975    0.596252 
N  0.756439  -1.28446  -6.84487   0.452538   1.33035   -0.270762 
O  0.17754   -2.25399  -7.23758  -0.864075  -1.18284   -0.0249255
O  1.66805   -0.774607 -7.46213   0.539167   0.413383   0.094239 
C  1.0887     0.270688 -4.95043   1.06356    0.322007   0.356811 
C  0.77611    0.636444 -3.64562   0.54748   -0.0322114 -0.604413 
C -2.40618   -0.76533   1.34156  -1.23045   -0.723235  -0.358759 
C -2.67909   -0.57419   2.67878   1.23699    0.902616   0.191374 
H -4.14919    0.880277  5.33346  -0.24699    0.0537237  0.619101 
H -3.34252    2.24472   4.61508   0.0898687 -0.138484   0.293408 
H -2.95803    1.91279   6.32283  -0.0640226 -0.916974  -0.796279 
H -2.26505   -0.483247  6.65526   0.239756   0.32943   -0.305696 
H -2.3878    -1.4101    5.14802   0.245978  -0.670432   0.702451 
H -0.830596  -0.789785  5.62251   1.19386   -0.0646624  0.222328 
H -0.698419   2.132     3.12953   0.314271   0.837049   0.652745 
H -0.471366   1.86286   0.822502  0.61928    0.593199  -0.482771 
H -1.95185   -0.997285 -1.19556  -0.141439  -0.173434   0.109445 
H  0.0684903  1.24954  -1.31317  -0.0798609  0.278014   0.170136 
H -2.017     -1.25558  -3.2181   -0.086609   0.0247617 -0.234099 
H -1.38388   -1.93168  -5.44954  -0.325344  -0.802616  -0.751505 
H  2.00922    0.560276 -5.44383  -0.0301904  0.352192   0.190447 
H  1.48399    1.24217  -3.05924  -0.541758  -0.173458  -0.493354 
H -2.97781   -1.60277   0.885083  0.66606    0.598128  -0.0294932
H -3.33808   -1.25969   3.17721  -0.0622408 -0.0710018  0.158589 
36
Energy=-231.481796825 Properties=species:S:1:pos:R:3:forces:R:3
C -4.11826   -3.90884  -3.33496   -1.3583     0.177674  -0.174617 
N -4.3368    -2.57049  -2.75953    0.512329  -1.99896   -0.762513 
C -5.68319   -2.28159  -2.32813    0.727175   1.96947   -0.634001 
C -3.25149   -2.04084  -2.10023    0.696708   0.385821   2.19857  
C -2.21869   -1.3284   -2.72776   -1.23053   -1.089      0.815115 
C -1.24345   -0.756761 -1.98242    1.1427     0.649053   1.49862  
C -1.14228   -0.785745 -0.570436  -2.56043    1.40142   -1.21535  
C -0.433015   0.19428   0.288666   1.4638    -1.83542   -0.660564 
C -0.287745   1.49568   0.518782  -2.49522   -0.399928   1.9457   
C  0.444596   1.91657   1.76811    0.700364   0.549532  -1.9511   
C  0.0768969  2.69992   2.88572    0.689037  -0.374942  -1.2383   
C  1.0844     3.37339   3.56557   -0.695361  -1.26711   -0.219515 
C  2.43794    3.19096   3.26812   -1.51781    0.734481   0.229331 
N  3.3582     4.0663    3.92685    1.03773   -0.783502  -0.435899 
O  3.00311    4.68937   4.88342   -0.874242   0.5878     0.906969 
O  4.49526    4.10936   3.50586    0.287923  -0.164242  -0.488712 
C  2.77017    2.38569   2.2067     0.8176    -0.159639  -0.787502 
C  1.79109    1.77445   1.43094    1.16744    0.319734   0.646319 
C -2.18936   -1.50252   0.0294338  0.328204  -0.792436   1.25881  
C -3.16574   -2.1703   -0.677625   0.434117   0.573563  -1.44773  
H -3.63632   -3.77329  -4.3035     0.498719  -0.310653   0.241899 
H -5.14574   -4.24069  -3.57433    0.501619  -0.283263  -0.0589666
H -3.66835   -4.71844  -2.70054    0.0221406  1.0012    -0.34832  
H -5.82296   -1.93827  -1.30138    0.172671  -0.331039   0.0333764
H -5.86541   -1.42124  -2.99749   -0.920042   0.17446    0.449042 
H -6.35289   -3.04767  -2.60775   -0.653498  -0.80118    0.0880854
H -2.21831   -1.15587  -3.76356   -0.0875525 -0.0966412 -1.08662  
H -0.478287  -0.245336 -2.50276    0.676614   0.646539  -0.433665 
H  0.294446  -0.464714  0.738234   0.467999   0.122166   1.10031  
H -1.03744    2.19108   0.175497   0.0621024  0.218162  -0.323421 
H -0.964691   2.85692   3.10364   -0.0213849  0.0437711  0.109806 
H  0.764938   3.97458   4.36716    0.017233   0.784958   0.803181 
H  3.81949    2.39948   1.93575   -0.0277538 -0.338919  -0.142649 
H  2.0661     1.28059   0.486322  -0.0570206  0.187326   0.7805   
H -2.2239    -1.6915    1.12466    0.250283   0.577831  -0.676559 
H -3.89863   -2.74049  -0.138759  -0.175366  -0.0780883 -0.0196283
36
Energy=-232.320839695 Properties=species:S:1:pos:R:3:forces:R:3
C -0.195731   5.70402  -0.809013   0.406011  -1.17023   -0.225414 
N -0.564252   4.86385   0.338655   2.67883    1.58737   -0.21538  
C -1.2466     5.57028   1.38979   -1.60624    0.149533  -1.803    
C -0.726026   3.51074   0.148875  -1.58647   -1.1454    -0.156712 
C  0.322943   2.5797    0.178246  -1.35136    0.963623   0.0429312
C  0.0535196  1.25622   0.0823481 -0.813458  -1.90232   -0.366055 
C -1.229      0.669006 -0.0405495 -0.209335   1.94798   -0.288176 
C -1.62686   -0.701885 -0.181821   0.0539252 -0.966432   0.370151 
C -0.849526  -1.72939  -0.509985   2.11001    0.12714    0.569468 
C -0.961257  -3.17459  -0.41301   -2.17988   -0.399243  -0.299174 
C -1.82359   -3.77914  -1.35576    0.395543  -0.704154   1.37883  
C -2.24185   -5.08138  -1.1107     0.877024   0.431209  -0.480656 
C -1.7343    -5.84316  -0.0543379 -0.625076   1.10018   -0.699339 
N -2.3452    -7.11095   0.205213   0.160304  -0.913564  -1.00006  
O -3.05343   -7.2382    1.15996   -0.385899   0.421421   1.2291   
O -2.17301   -8.00006  -0.602147   0.330422   0.139738  -0.367557 
C -0.859931  -5.24593   0.819886   0.0618068  0.0723081  0.852606 
C -0.494038  -3.91203   0.67548    0.0670315  0.169368   0.187119 
C -2.25775    1.62351  -0.0646871 -1.1646     0.114558  -0.588573 
C -2.04206    2.98454  -0.0488462  1.42386   -0.0284579  0.667029 
H -1.12536    6.08429  -1.23316    0.0746732  0.677082  -0.06554  
H  0.211364   5.02605  -1.58217    0.0020502  0.24336    0.296673 
H  0.59031    6.4863   -0.634259  -0.98589   -0.590387   0.268797 
H -0.895815   6.59509   1.52516    0.283945  -0.380579  -0.0325869
H -2.27624    5.61784   0.99102   -0.479404   0.628901   0.72454  
H -1.28023    5.01767   2.28816    0.286641  -0.502679   0.955775 
H  1.31604    2.87348   0.351773   0.956953   0.531173   0.0177108
H  0.879036   0.595761  0.0922016  0.763942  -0.686201   0.0920484
H -2.64924   -0.928179  0.0810605 -0.237928   0.145916  -0.0529805
H  0.2029    -1.57417  -0.688239   0.470778   0.856135  -0.210394 
H -2.23016   -3.18858  -2.15762   -0.0136919 -0.0979627 -0.0445955
H -2.91199   -5.48107  -1.81582   -0.795766  -0.715342  -0.479214 
H -0.616578  -5.83687   1.69524    0.396314   0.289092   0.0306476
H  0.0629387 -3.40415   1.47778   -0.163318  -0.376929  -0.591036 
H -3.32009    1.34236  -0.234453   0.850335  -0.204545   0.239603 
H -2.88524    3.64464  -0.125977  -0.0520893  0.188348   0.0434137
36
Energy=-230.054599874 Properties=species:S:1:pos:R:3:forces:R:3
C -6.65122   1.86858    0.248358  -0.774979   0.347322  -1.05416  
N -6.00071   0.931802  -0.684108  -1.43797    1.11132    1.3899   
C -6.38297   1.08227   -2.06561    2.0359    -1.62603    0.0600607
C -4.74878   0.510287  -0.2993     2.22881    0.376438  -0.750714 
C -4.51172  -0.56495    0.570012  -0.124584   1.5204    -1.28106  
C -3.24267  -0.971035   0.810775   3.15122   -0.688991   0.183422 
C -2.06542  -0.41675    0.252519   1.10359    3.39655   -3.11052  
C -0.520429 -0.491741  -0.123941  -1.23566   -3.8653     3.38018  
C  0.61849   0.193417  -0.157335  -1.34657    2.2382     0.960747 
C  2.00883  -0.07479    0.196874   0.280607  -2.43478   -1.03708  
C  2.77021  -0.708537  -0.811364   0.439641   0.0130142  1.53979  
C  3.95383  -1.33175   -0.435235  -0.358909   0.918957  -0.245009 
C  4.47259  -1.23201    0.858896  -1.05334   -0.361154  -1.15179  
N  5.60286  -2.04839    1.18047    1.35016    0.640663  -0.0544416
O  5.46478  -3.23361    1.25478   -0.771821  -1.01518    0.0091284
O  6.68184  -1.50833    1.30754   -0.0842682  0.536276   0.131136 
C  3.73505  -0.568702   1.80839   -0.0837667 -0.0282516  0.720768 
C  2.49423  -0.0194754  1.50388   -0.369647   0.0407631  0.110366 
C -2.3335    0.654313  -0.614053  -0.852484   1.90885   -0.324983 
C -3.59471   1.16231   -0.838677  -1.00863   -1.04793    0.374406 
H -7.32598   1.27985    0.870278   0.273355   0.220173   0.590441 
H -7.31565   2.4533    -0.414789   0.14754    0.126701   0.503709 
H -6.03398   2.61817    0.811823  -0.175667  -1.0818    -0.423078 
H -5.87942   1.85398   -2.65087   -0.100584   0.328572   0.104159 
H -6.04747   0.100243  -2.44575   -0.212113   0.333201  -0.628624 
H -7.43437   1.11229   -2.15064   -1.00859    0.288902  -0.0506294
H -5.29908  -1.12189    0.985397  -0.869036  -0.33379    0.482641 
H -3.11507  -1.77428    1.48628    0.14746   -0.87991    0.643563 
H -0.443585 -1.55892    0.0203142  1.19996   -0.836563  -0.202667 
H  0.598575  1.27092   -0.202755  -0.758395   0.787226  -0.081414 
H  2.36334  -0.803068  -1.80261    0.119786  -0.0166643 -0.0297075
H  4.47101  -1.82343   -1.20777    0.738352  -0.730226  -0.538061 
H  4.11618  -0.650167   2.81971   -0.278549   0.428003   0.0838909
H  1.8431    0.350426   2.31075    0.478365  -0.0680388 -0.519497 
H -1.52146   1.25535   -1.07858   -0.564061  -0.663296   0.363787 
H -3.70305   2.01995   -1.47534   -0.225107   0.116401  -0.148661 
36
Energy=-232.022510552 Properties=species:S:1:pos:R:3:forces:R:3
C -6.73688     0.796244    1.90508   -0.314515  -0.239901  -1.08043   
N -5.67975     1.55552     1.22135   -0.819042   0.114215   0.00688896
C -5.65792     2.96953     1.51056   -1.62028   -0.310341  -1.31855   
C -4.49292     0.910803    0.958908   1.96177   -0.368585   0.953701  
C -4.24778     0.148882   -0.193228  -0.272746   0.87395    1.46373   
C -3.01424    -0.364349   -0.413118   1.72282   -0.432616   0.0915179 
C -1.88046    -0.206889    0.42027   -1.81924    1.42086   -0.716104  
C -0.527559   -0.514139    0.0344744  0.964748  -1.13653    0.86249   
C  0.107584   -0.631251   -1.12767   -0.250427   1.82803   -1.53495   
C  1.51911    -0.756793   -1.5573     0.129564  -1.51316    1.95592   
C  1.86271    -1.99101    -2.1544     0.858818   1.00719    0.598072  
C  3.19848    -2.37312    -2.13153   -0.797023   0.631336  -0.557055  
C  4.21029    -1.5265     -1.66966   -1.22216   -0.940268   0.0665088 
N  5.52069    -2.0845     -1.53267    0.892847   0.516382  -0.987625  
O  5.67512    -3.04898    -0.84328   -0.462765  -0.906949   0.836858  
O  6.42462    -1.58845    -2.17208   -0.0866935  0.582936  -0.119812  
C  3.85303    -0.311784   -1.13834    0.342074   0.576477   0.426093  
C  2.51905     0.0696452  -1.04344    0.0209292  0.0821219  0.261266  
C -2.15485     0.561056    1.56262    0.817206  -0.413732   1.25551   
C -3.40584     1.04424     1.87998   -0.619472  -0.252186  -1.45154   
H -6.27755    -0.00695244  2.48179   -0.186438   0.234025   0.515044  
H -7.2897      0.28318     1.0962    -0.153057   0.052925   0.250013  
H -7.49747     1.39856     2.46996    1.19567   -0.397261  -0.377564  
H -4.97332     3.56349     0.902154   0.126005  -0.464888   0.197077  
H -6.68641     3.19183     1.17256    0.225914   0.896239   0.183644  
H -5.60692     3.19651     2.53986    0.447344   0.416866   1.29396   
H -4.97726     0.0262669  -0.938538  -0.953689  -0.154626  -0.539128  
H -2.88423    -0.945529   -1.28668    0.223484  -0.480235  -0.863754  
H  0.00498553 -0.837646    0.916132   0.599486   0.0797797  0.277707  
H -0.337177   -0.236491   -2.02757   -1.19523   -0.152985  -0.282702  
H  1.08396    -2.6517     -2.49216    0.0715983 -0.0642064 -0.0563994 
H  3.4066     -3.31427    -2.55219    0.54913   -0.988372  -0.231421  
H  4.66164     0.234225   -0.666433  -0.271675   0.399776  -0.081012  
H  2.2416      0.960692   -0.459571   0.188317  -0.482799  -0.498281  
H -1.39959     0.71881     2.36333   -0.16654   -0.158631  -0.868342  
H -3.53792     1.57651     2.80295   -0.126731   0.145161   0.0686673 
36
Energy=-230.509224735 Properties=species:S:1:pos:R:3:forces:R:3
C  0.634043   2.39461    5.0958   -0.0446068 -0.78967    -0.231087   
N  0.925438   2.51278    3.65893  -0.556519   1.49128     2.30288    
C  2.3147     2.73761    3.35941  -0.528798  -2.16423    -1.3919     
C  0.045167   1.91842    2.78431   0.186062  -1.64296    -1.14605    
C -1.15219    2.50633    2.34989   1.37414   -1.05419     0.634655   
C -1.90471    1.88873    1.40879  -1.21514   -1.53215    -2.02058    
C -1.60614    0.660636   0.770494  4.70691   -0.932657   -1.77371    
C -1.75036   -0.0695163 -0.629437 -3.86877    2.4559      2.85373    
C -1.30013   -0.783164  -1.6569    0.0848966  0.139447    2.70153    
C -2.26404   -1.446     -2.50706   0.465174  -0.151933   -1.03472    
C -3.5267    -2.01048   -2.21564   1.24661    0.193424   -0.686762   
C -4.14717   -2.75933   -3.20815   0.307296   1.13398     0.373948   
C -3.63457   -2.85181   -4.50527  -0.469748  -0.107246    1.62577    
N -4.28893   -3.77566   -5.38033   0.790316  -0.375889   -0.942208   
O -5.41963   -3.58851   -5.72067  -1.20927    0.548162    0.231702   
O -3.63271   -4.71254   -5.78486   0.527794  -0.0576231   0.211682   
C -2.42871   -2.25287   -4.77479   0.930027  -0.409151   -0.562267   
C -1.71959   -1.58154   -3.78461  -0.241632  -0.754222   -0.934133   
C -0.402621   0.0977388  1.22291   1.01749   -1.01216     1.40902    
C  0.365927   0.638199   2.23108  -0.611555   1.16857     0.257614   
H  1.55912    2.68163    5.59636  -0.528849   0.431003    0.311831   
H  0.529043   1.31178    5.29478  -0.215997   0.0853168   0.246204   
H -0.289491   2.8795     5.51093   0.962698  -0.0201661  -0.72252    
H  3.02696    2.37338    4.10214  -0.216031   0.13943     0.0585595  
H  2.4401     2.12736    2.44655   0.66528    0.300808    0.0566881  
H  2.47035    3.74596    3.09001   0.383639   1.25945    -0.000884317
H -1.44944    3.45858    2.6778   -0.255005   0.862383    0.5733     
H -2.80654    2.36319    1.12707  -0.826096   0.579789   -0.457541   
H -2.81504    0.103922  -0.585298 -1.13377   -0.539825   -1.46922    
H -0.260799  -1.06828   -1.70136   0.0960942  0.130593   -0.449604   
H -3.91289   -1.95691   -1.21313  -0.12062    0.00139915 -0.0204303  
H -5.06665   -3.193     -2.93886  -0.919109  -0.664691   -0.0139195  
H -2.01491   -2.48121   -5.75013   0.210824   0.384937    0.0102053  
H -0.682485  -1.26265   -3.97056  -0.805047   0.00351122 -0.0411346  
H -0.0552848 -0.903124   0.885169 -0.433132   0.841395   -0.100029   
H  1.24457    0.111885   2.55295   0.244457   0.0579825   0.139379   
36
Energy=-230.990575196 Properties=species:S:1:pos:R:3:forces:R:3
C -5.02349     3.80048   1.91934   -0.550559  -0.0896474  1.43288  
N -4.87575     2.37866   2.27244   -0.323101   2.92326    0.390936 
C -6.11407     1.71155   2.57488    0.654602  -1.27221   -2.23357  
C -3.78459     1.74357   1.72552    0.292218  -1.61666   -1.74447  
C -2.50782     1.7291    2.30664   -1.82104   -0.236715  -0.794226 
C -1.51982     0.991682  1.74678    1.86967   -1.57761   -1.76946  
C -1.63061     0.183329  0.589594  -2.30262    0.56229   -1.86073  
C -0.873856   -0.676013 -0.394396   1.1278     0.0708245  2.96686  
C  0.114701   -0.371277 -1.22961    3.11702    1.43783    1.40585  
C  1.40686    -1.17015  -1.28077   -2.59485   -0.338154  -2.12706  
C  2.70185    -0.732692 -1.64064   -1.06382   -0.701506  -0.153094 
C  3.55237    -1.65094  -2.24418   -0.574731   0.54551    1.39175  
C  3.22103    -3.00252  -2.37561    0.551706   1.53692   -0.412784 
N  4.10999    -3.80211  -3.16139   -0.759982  -1.04222    0.439501 
O  5.21805    -3.41283  -3.38498    1.10367    0.923656  -0.117721 
O  3.70954    -4.8828   -3.54054   -0.530071  -0.338098  -0.0560295
C  1.97328    -3.41078  -1.97321   -0.919525  -0.751173  -0.0594591
C  1.04916    -2.50681  -1.46051    0.763942  -1.25795   -0.308199 
C -2.91828     0.215487  0.0320459 -1.11633    0.357246  -0.858152 
C -3.94172     1.00506   0.509861   0.452377   0.249283   1.44782  
H -4.0549      4.28886   2.02896   -0.0712057 -0.0286748 -0.562932 
H -5.63633     4.19821   2.74962    0.0484024  0.209949  -0.350297 
H -5.57133     4.0602    0.974468   0.74859   -0.54121    0.42872  
H -7.0198      2.22466   2.24629    0.283438   0.158005   0.149636 
H -6.01578     0.787652  1.97638   -0.738736  -0.20349    0.336491 
H -6.1388      1.42916   3.59136   -0.253341  -0.0505064  1.25989  
H -2.31055     2.21565   3.21604    0.0607782  0.659792   0.820616 
H -0.571107    1.02707   2.21205    0.96066   -0.0378916  0.446894 
H -0.968964   -1.71283  -0.108831  -0.118157  -0.2654     0.14986  
H  0.316275    0.659949 -1.47335   -0.271953   0.418858  -0.0390781
H  2.95114     0.310441 -1.55834    0.104478   0.0319105 -0.038962 
H  4.49234    -1.27606  -2.53046    0.991012   0.0745196 -0.521323 
H  1.7228     -4.43269  -2.23324   -0.243038  -0.0110491  0.268872 
H  0.00321434 -2.81505  -1.30944    0.904808  -0.0179192 -0.0917337
H -3.16104    -0.29937  -0.923164   0.453435   0.134591   0.746129 
H -4.88033     1.0098   -0.0113189 -0.235536   0.0836472  0.0165745
36
Energy=-231.7326857 Properties=species:S:1:pos:R:3:forces:R:3
C -5.89452  -3.61315   -0.304815   -0.941709   0.94289     -0.528201 
N -5.49902  -2.33264    0.301766   -1.12616   -0.3035      -0.937345 
C -6.10454  -2.0158     1.56872     0.0838975 -2.41374     -0.0596078
C -4.24799  -1.85475   -0.0139026   2.06441    0.122513     0.894294 
C -3.96893  -1.05413   -1.13157    -0.271036  -1.18758      1.35482  
C -2.72565  -0.54652   -1.30463     1.90264    0.52039      0.190787 
C -1.6184   -0.729175  -0.44125    -2.50601    1.39555      1.07163  
C -0.440202  0.153358  -0.338365    1.20817   -1.47332     -1.22485  
C -0.101337  1.4374    -0.27433    -0.632926   1.56204      2.42253  
C  1.18566   2.12638    0.0994319  -0.0955528 -1.85473     -2.18015  
C  1.4737    3.38799   -0.469131    0.665551  -1.0029       0.441979 
C  2.80884   3.73228   -0.641466   -1.22327    0.000102382  0.873646 
C  3.85344   2.94355   -0.151025   -0.932202   0.761459    -1.08994  
N  5.17801   3.31771   -0.541556    0.451212  -0.537132     1.16249  
O  5.33067   4.19362   -1.34081    -0.308531   0.934837    -0.991284 
O  6.10933   2.75482   -0.00508409  0.0639502 -0.563901     0.305671 
C  3.54319   1.74403    0.440898    0.296369  -0.928509     0.309043 
C  2.22628   1.30845    0.54105     0.64147   -0.158264     0.068541 
C -1.92773  -1.53137    0.668155    1.18241   -0.896695     0.503027 
C -3.14998  -2.13876    0.858818   -0.790168   0.734577    -1.19565  
H -5.10042  -3.95425   -0.969465    0.0452867 -0.266083     0.440761 
H -6.73031  -3.34441   -0.977405   -0.0985753 -0.43622      0.0774628
H -6.29234  -4.40187    0.388027    0.811541   0.750207    -0.302755 
H -7.16946  -1.79007    1.4875      0.139844   0.233307    -0.189591 
H -6.00571  -2.98534    2.08994    -0.508925   0.261296     0.866578 
H -5.56671  -1.2999     2.12711     0.426545   0.9656       0.25924  
H -4.72095  -0.768148  -1.80636    -0.871037   0.0210172   -0.66352  
H -2.56087   0.0364721 -2.17109     0.192855   0.701316    -0.7297   
H  0.352476 -0.550701  -0.542187    1.0551    -0.0270863    0.278376 
H -0.832147  2.17404    0.0201918  -1.02818    0.0497827   -0.642655 
H  0.67241   3.98684   -0.864547    0.0444353  0.098249    -0.0329277
H  2.97997   4.66221   -1.10188     0.548459   0.824657    -0.555485 
H  4.39566   1.11428    0.667593   -0.21133   -0.167175     0.290658 
H  2.01056   0.27568    0.85521     0.166144   0.749395    -0.0276622
H -1.15595  -1.84104    1.40633    -0.293654   0.649052    -0.575286 
H -3.28333  -2.78146    1.70839    -0.151028  -0.0613964    0.115083 
36
Energy=-231.17576796 Properties=species:S:1:pos:R:3:forces:R:3
C -7.11204  -0.715642  -0.31853     0.920329   -0.4119     0.225873 
N -6.09      0.293511  -0.00575887 -1.60006     0.239897  -2.20345  
C -6.48258   1.30799    0.936018   -0.481935   -2.01722    1.12655  
C -4.76772  -0.0364173 -0.195013    1.5867     -0.409639   1.11449  
C -4.10305   0.0472981 -1.42759    -0.81823    -0.389629   1.55718  
C -2.77383  -0.201469  -1.49582     2.00421    -0.468804   0.387671 
C -1.92889  -0.544343  -0.412634   -1.18852     3.17843    0.544006 
C -0.456004 -0.29954   -0.275548   -0.590163   -2.24253   -1.29077  
C  0.50611   0.618046  -0.267434   -0.116278    0.99116    3.11187  
C  1.89899   0.324477   0.265485   -0.896541   -0.13104   -2.46795  
C  2.82406   1.21329    0.858896   -0.57892    -0.911443  -1.02812  
C  4.17768   0.957657   0.676783   -1.02076    -0.484607   0.765938 
C  4.64175  -0.205338   0.0555618  -0.620285    1.50363    0.550106 
N  6.04829  -0.269578  -0.199405    0.349198   -0.635491  -1.09609  
O  6.81913  -0.44495    0.697476    0.26027     0.0744046  1.28425  
O  6.40257  -0.185467  -1.35673    -0.406712    0.112469  -0.358219 
C  3.71998  -1.07679   -0.470163   -0.00194281 -0.675862  -0.773836 
C  2.3566   -0.81044   -0.404947    1.14006    -0.457228  -0.0696605
C -2.62022  -0.618125   0.806626    0.377699   -1.02842    1.02151  
C -3.98297  -0.452105   0.927175   -0.376141    0.464859  -1.4833   
H -7.81105  -0.69196    0.51785    -0.4606      0.0259984 -0.427663 
H -6.61558  -1.70112   -0.244352   -0.175823    0.167161  -0.197218 
H -7.59644  -0.6853    -1.33085     0.339021    0.490692   0.931583 
H -7.47867   1.7116     0.744923    0.29571     0.0327899 -0.309751 
H -6.53078   0.725164   1.8738     -0.373997    0.728318   0.699437 
H -5.74678   2.05349    1.06405     0.666283    0.828129  -0.220536 
H -4.59252   0.375737  -2.29661    -0.71773     0.172332  -0.802216 
H -2.32214  -0.142204  -2.4499      0.535437    0.224615  -0.871126 
H -0.145976 -1.33064   -0.354918    0.931153   -0.523974   0.606137 
H  0.261708  1.65428   -0.0943478  -0.283702    0.333626  -0.46461  
H  2.46926   2.11813    1.31981     0.0912969   0.0688508  0.0536442
H  4.83198   1.66274    1.10197     0.925397    0.58968    0.25028  
H  4.14014  -1.88054   -1.06355    -0.356532   -0.231554   0.0688357
H  1.64763  -1.42482   -0.980919    0.70278     0.272975   0.478516 
H -2.12676  -0.95084    1.7459      0.0896504   0.454291  -0.808914 
H -4.43823  -0.580147   1.89101    -0.150325    0.0650382  0.0955542
36
Energy=-230.686121563 Properties=species:S:1:pos:R:3:forces:R:3
C  1.55055   2.85368    4.4448   -0.747923  -0.570543  -0.456696  
N  1.74802   2.51144    3.02908  -0.139284   2.20305    0.512238  
C  3.09897   2.21632    2.62943  -0.206856  -0.804449   2.23304   
C  0.681121  2.0073     2.32151  -0.638432  -1.68929   -0.702632  
C -0.309883  2.7974     1.72011   1.00936   -1.2451     0.942394  
C -1.26587   2.21614    0.95749  -1.70221   -1.54388   -1.5161    
C -1.38464   0.834434   0.671874  4.20354   -1.87962   -1.66795   
C -1.84314  -0.0573005 -0.533728 -3.16908    2.67675    1.30018   
C -1.63066  -0.902604  -1.53772   2.46041   -0.325654   1.4036    
C -2.49466  -1.69086   -2.38846  -1.95606    0.941204  -0.00378971
C -3.35838  -0.962621  -3.23789  -0.27364   -1.44741    0.432829  
C -4.40605  -1.64857   -3.84012   1.18489    0.253997  -0.211256  
C -4.54453  -3.03612   -3.74337  -0.0255819  1.6913     0.0975803 
N -5.74938  -3.59093   -4.27992  -0.155538  -1.17764    0.530942  
O -6.02148  -3.43916   -5.43415   0.117255   0.716302  -1.14149   
O -6.43989  -4.24636   -3.52785   0.136392  -0.0514718  0.558788  
C -3.66197  -3.72636   -2.94958  -0.104353  -0.64663    0.675285  
C -2.66098  -3.06857   -2.24293   0.0607837 -0.111547   0.182207  
C -0.379265  0.0700549  1.28419   0.470109  -1.00616    1.34087   
C  0.57293   0.592959   2.13217  -0.235231   1.39138   -0.0235715 
H  2.36212   2.3627     4.98238   0.143343   0.539268   0.323956  
H  0.634811  2.32779    4.77342   0.14563    0.295502  -0.0551872 
H  1.40279   3.93427    4.711     0.559083  -0.817433  -0.514494  
H  3.7758    3.06346    2.75545  -0.22487    0.0923387 -0.229921  
H  3.3735    1.45282    3.37986   1.01783   -0.162722  -0.271458  
H  3.16731   1.76435    1.67832  -0.100426  -0.092227  -1.05861   
H -0.290186  3.84564    1.77896   0.0523172  1.01395    0.32146   
H -2.0002    2.85199    0.540057 -0.636283   0.64969   -0.624654  
H -2.86523   0.241306  -0.355551 -1.48856   -0.585304  -1.0576    
H -0.644915 -1.30883   -1.70132   0.92486    0.298625   0.210485  
H -3.26519   0.107322  -3.29776  -0.0372858 -0.0113808 -0.0823283 
H -5.04726  -1.06347   -4.43387  -0.944059   0.305523  -0.621839  
H -3.90697  -4.77123   -2.79825   0.446633  -0.0493251  0.101661  
H -2.07927  -3.60917   -1.48056  -0.216539   0.264488  -0.638659  
H -0.366302 -1.04049    1.22981  -0.175098   0.851445  -0.38697   
H  1.27205  -0.0731129  2.60143   0.244882   0.0329899  0.0977028 
36
Energy=-234.146938163 Properties=species:S:1:pos:R:3:forces:R:3
C  3.67989  -1.62182   -4.86058   -0.0476991  -0.0259843 -0.238845  
N  3.23423  -2.41315   -3.74157   -0.0723992   0.424585   0.123863  
C  3.48644  -3.82713   -3.74686    0.253805    0.0915816  0.121253  
C  2.6851   -1.81154   -2.64295    0.0654354  -0.295211   0.111808  
C  2.26862  -0.470897  -2.66401   -0.127539   -0.170247   0.435306  
C  1.70042   0.109413  -1.55582   -0.0219988  -0.0957336  0.506447  
C  1.52254  -0.603477  -0.345085   0.226656    0.419954  -0.243141  
C  0.976854 -0.0327334  0.867025   0.161534    0.113576  -0.479879  
C  0.380751  1.16826    0.972604  -0.135292    0.20794   -0.0718955 
C -0.178006  1.76785    2.15951    0.0905769  -0.0291399 -0.106472  
C -0.170613  1.14165    3.41313    0.0392739  -0.0927343 -0.0889298 
C -0.701364  1.73554    4.52376   -0.166835    0.563732   0.178303  
C -1.24982   3.02367    4.41092    0.144145   -0.457949  -0.215639  
N -1.79538   3.6694     5.54794   -0.065034    0.440974   0.0731039 
O -1.69951   3.11408    6.63105   -0.12409     0.181689  -0.21189   
O -2.31309   4.76675    5.36718    0.108692   -0.430541   0.328022  
C -1.27965   3.66806    3.17278    0.0721008  -0.350463  -0.0668078 
C -0.757373  3.04289    2.06423    0.0559805  -0.109878   0.018587  
C  1.98532  -1.92555   -0.321895  -0.149623    0.248947  -0.365859  
C  2.52773  -2.52143   -1.43535   -0.0200027  -0.0464461 -0.0290431 
H  4.31841  -2.24322   -5.48368   -0.00135728  0.0374559 -0.0998419 
H  4.26349  -0.74664   -4.56249   -0.0158375  -0.0835604  0.206222  
H  2.84025  -1.25999   -5.47022    0.0274165  -0.114121   0.0445068 
H  4.31206  -4.09782   -3.07856    0.0476189  -0.01622   -0.0331305 
H  2.60519  -4.37006   -3.4435    -0.386923   -0.194251   0.207822  
H  3.72583  -4.15511   -4.74509    0.16307    -0.0320488 -0.338567  
H  2.36531   0.119726  -3.54707    0.091383    0.162962  -0.338225  
H  1.43905   1.15901   -1.6152    -0.0978465  -0.159203   0.0523749 
H  1.09518  -0.631113   1.7467    -0.0112754  -0.334219   0.251724  
H  0.286876  1.76718    0.0771751 -0.0628799   0.0577306 -0.00261819
H  0.254907  0.165853   3.51234    0.142499   -0.32753    0.00739601
H -0.689405  1.24625    5.48773   -0.0352138   0.0623129 -0.0594563 
H -1.73059   4.63549    3.10547   -0.101367    0.323739  -0.0115389 
H -0.776338  3.50883    1.08928   -0.0675325   0.155412   0.108156  
H  1.87983  -2.4775     0.590296   0.0340809  -0.264206   0.217979  
H  2.84817  -3.55174   -1.36443   -0.0135205   0.137095   0.00890423
36
Energy=-233.889469335 Properties=species:S:1:pos:R:3:forces:R:3
C  6.38753    1.0237   -2.11878   0.0413705   0.0970014  -0.341314  
N  5.77762   -0.233459 -1.76577  -0.185259    0.601563   -0.120394  
C  6.58553   -1.42037  -1.80615   0.262167    0.168173    0.0663656 
C  4.49513   -0.273627 -1.29241   0.137651   -0.292252    0.127963  
C  3.63       0.826422 -1.40485  -0.375451   -0.420002    0.244942  
C  2.33842    0.759186 -0.941171 -0.147406   -0.275159    0.387143  
C  1.8255    -0.405281 -0.319347  0.205359    0.909787    0.208007  
C  0.509293  -0.461283  0.283507  0.220818    0.00102096 -0.244927  
C -0.340753   0.557635  0.502839  0.316375    0.131007   -0.00244124
C -1.66393    0.484377  1.07313  -0.148214   -0.0102743  -0.0834905 
C -2.12009   -0.589659  1.8491    0.255078   -0.00912916 -0.239782  
C -3.38852   -0.630909  2.3563   -0.60862     0.569258    0.255039  
C -4.25472    0.447627  2.1129    0.724947   -0.280454   -0.120574  
N -5.56838    0.438636  2.64367  -0.805188    0.228836    0.0119311 
O -5.7241     0.123151  3.81282   0.0826066  -0.0723202  -0.485364  
O -6.4703     0.774653  1.88308   0.384717   -0.0936252   0.487658  
C -3.83089    1.52684   1.33522   0.003771   -0.42309    -0.032355  
C -2.55606    1.53777   0.818319  0.208728   -0.100022    0.125242  
C  2.71258   -1.47927  -0.170396 -0.207115    0.301373   -0.433687  
C  3.99664   -1.42951  -0.65803   0.0111799  -0.00599602 -0.096567  
H  7.16253    0.829136 -2.85609   0.0414091   0.0880648  -0.143439  
H  6.85924    1.53045  -1.27257  -0.0339422  -0.0828137   0.21786   
H  5.65955    1.72377  -2.55182   0.342049   -0.326499    0.00315085
H  7.59922   -1.2218   -2.17299  -0.345392    0.135293    0.088544  
H  6.65432   -1.85642  -0.822021  0.304948   -0.178221    0.515445  
H  6.12443   -2.15823  -2.44199  -0.181117   -0.355134   -0.452413  
H  3.95031    1.73075  -1.87128   0.0310593   0.309428   -0.0768225 
H  1.7301     1.65257  -1.01409  -0.0523527  -0.209589   -0.0998339 
H  0.210066  -1.45266   0.554637 -0.181119   -0.424123    0.156284  
H -0.0143113  1.55455   0.240362 -0.104716    0.0604615  -0.121429  
H -1.46497   -1.41035   2.05005   0.283469   -0.258392    0.0440977 
H -3.73161   -1.46242   2.95603   0.00743783  0.0652192  -0.036546  
H -4.51852    2.32173   1.13749  -0.20999     0.281644   -0.047109  
H -2.20137    2.3517    0.202118 -0.174633    0.081234    0.0713743 
H  2.35209   -2.36328   0.315881  0.0119071  -0.313215    0.160364  
H  4.62974   -2.29715  -0.532976 -0.116534    0.100948    0.00707797
36
Energy=-232.987117378 Properties=species:S:1:pos:R:3:forces:R:3
C  0.300886  -2.0296    5.38442   0.143834   -0.111655    0.156118  
N -0.084326  -2.41884   4.05128   0.2778      0.404593   -0.106376  
C -1.16817   -3.34806   3.89381  -0.137074    0.309727    0.184553  
C  0.483214  -1.82216   2.95934  -0.185778    0.0367719  -0.253733  
C  1.64796   -1.04503   3.06247  -0.16429    -0.317425   -0.736632  
C  2.21428   -0.470635  1.95025   0.0243583   0.377739   -1.18874   
C  1.64885   -0.619276  0.660318 -2.23918     1.25434     0.29275   
C  1.87361    0.19281  -0.56808   1.70297    -0.252117   -0.196882  
C  1.22221    1.0765   -1.34503  -1.35376    -0.0190598   1.56561   
C  1.58479    1.80156  -2.54752   1.46058    -0.852811   -0.482357  
C  1.40135    3.16426  -2.81799  -0.380592   -0.536995    0.587343  
C  1.88023    3.74862  -3.95688   0.630034   -0.17561    -0.703856  
C  2.59965    2.96477  -4.87384  -0.335076   -0.326077    0.557207  
N  3.13385    3.53352  -6.05661   0.0632117   0.78706    -0.458085  
O  3.13771    2.86409  -7.07766   0.159456    0.173397    0.467663  
O  3.52819    4.69246  -5.97777  -0.179555   -0.571626   -0.176953  
C  2.78976    1.60236  -4.63546  -0.341639    0.227614   -0.0404925 
C  2.28165    1.03126  -3.49172   0.0648802   0.207559   -0.0705376 
C  0.460875  -1.35713   0.577483  0.286935   -0.157394    0.606331  
C -0.0949873 -1.95895   1.68107   0.0787786  -0.250984    0.143475  
H  0.662859  -2.91501   5.90128   0.16356    -0.143547    0.286995  
H -0.521574  -1.61771   5.97543  -0.216564   -0.00384336 -0.202753  
H  1.10204   -1.27752   5.37435  -0.483326   -0.395392    0.0578104 
H -2.14227   -2.84538   3.89722  -0.0552222  -0.00107909  0.0297735 
H -1.0653    -3.89416   2.96937   0.0761328  -0.162034   -0.254649  
H -1.14995   -4.07547   4.68871   0.02318    -0.178372    0.475881  
H  2.12982   -0.901085  4.00325   0.282249    0.0936615   0.155146  
H  3.08663    0.154983  2.09552  -0.00178839 -0.0355687  -0.181009  
H  2.85846   -0.117404 -0.850407  0.990179    0.483452   -0.797124  
H  0.221007   1.36399  -1.05478  -0.301195    0.0506848   0.537063  
H  0.865194   3.7724   -2.12099  -0.223338    0.172515    0.352349  
H  1.73623    4.80131  -4.15662   0.0157012  -0.0856958   0.00458274
H  3.31372    1.01954  -5.36318   0.213374   -0.180927   -0.237026  
H  2.40026   -0.022595 -3.28363   0.123579    0.058118   -0.146182  
H  0.0041629 -1.46517  -0.385647 -0.260634   -0.0320581  -0.197112  
H -1.00155   -2.53427   1.55296   0.0782272   0.153037   -0.0301466 
36
Energy=-232.994233837 Properties=species:S:1:pos:R:3:forces:R:3
C  7.05752   -0.932395  -0.000602337  0.0731495 -0.125361  -0.0854177  
N  6.09966    0.139149   0.107251    -0.0154252  0.131218   0.117329   
C  6.59028    1.4885     0.0656254    0.243173  -0.0601631  0.147473   
C  4.75658   -0.115494   0.149405     0.0308427  0.292672  -0.0211046  
C  4.25501   -1.40744    0.374106    -0.384349   0.49922    0.0562426  
C  2.90204   -1.63918    0.433192    -1.45953    0.156445  -0.345531   
C  1.95578   -0.60033    0.256843    -0.609772   2.09938   -1.55172    
C  0.482687  -0.501346   0.000482844  0.625686  -2.34436    1.72015    
C -0.440975   0.468086  -0.125733     1.51882   -0.0251402  0.516643   
C -1.87789    0.337406  -0.0620262   -0.602686  -0.380434  -0.645804   
C -2.58554   -0.321436   0.952329     0.606221  -0.0434236 -0.15797    
C -3.94633   -0.445329   0.92462     -0.698983   0.419415  -0.35467    
C -4.66067    0.126218  -0.141145     0.644015  -0.175219   0.287917   
N -6.07323    0.0261235 -0.186707    -0.556007   0.139526  -0.33464    
O -6.67603   -0.169815   0.856815     0.181573  -0.0419161 -0.375776   
O -6.60177    0.166805  -1.28476      0.0636113 -0.0857994  0.604064   
C -3.9816     0.780269  -1.17081      0.0674173 -0.230291   0.219518   
C -2.60978    0.87567   -1.13211      0.0765714  0.0864785  0.287571   
C  2.46789    0.675223  -0.0138343    1.42693   -0.0588659  0.416757   
C  3.82001    0.919868  -0.0451974   -0.125121  -0.0050015  0.0919642  
H  6.65947   -1.65828   -0.705411     0.147469  -0.20463   -0.193097   
H  7.23011   -1.45343    0.944976    -0.0383051  0.0991908  0.170841   
H  8.0356    -0.589312  -0.365598    -0.431371   0.156391   0.0726586  
H  7.22846    1.7294     0.923669    -0.0408098 -0.166711   0.000262077
H  7.15295    1.65368   -0.839639     0.416226   0.0531517 -0.420247   
H  5.7605     2.17583    0.0461414    0.170675   0.240869   0.212696   
H  4.91356   -2.23308    0.524453     0.23374   -0.259404   0.0708274  
H  2.57173   -2.66249    0.564464    -0.136924   0.0736421  0.101221   
H  0.157245  -1.5112     0.142472    -1.12185   -0.631064  -0.140747   
H -0.0940027  1.48476   -0.249388    -0.178524   0.198365  -0.170084   
H -2.05238   -0.749966   1.77403      0.328918  -0.14965    0.255317   
H -4.48467   -0.953279   1.71264      0.0132386  0.0368617 -0.075765   
H -4.54454    1.18015   -1.9875      -0.190821   0.152706  -0.252153   
H -2.05325    1.36403   -1.91936     -0.177201   0.0371248 -0.0556166  
H  1.76974    1.47252   -0.171251     0.221411   0.247077  -0.0829841  
H  4.15715    1.92909   -0.23771     -0.321998  -0.132304  -0.0861221  
36
Energy=-233.112038423 Properties=species:S:1:pos:R:3:forces:R:3
C  6.99093    0.00863377 -0.714663   0.13991   -0.0940716   0.0923212 
N  5.84624   -0.244149   -1.55317    0.0119729  0.192244   -0.244488  
C  6.07604   -0.57723    -2.9313     0.175023  -0.188164    0.0980449 
C  4.5825    -0.274892   -1.03117   -0.219009  -0.120053   -0.12017   
C  4.30227    0.206392    0.257646  -0.243497  -0.273604   -0.482227  
C  3.02218    0.185433    0.756282  -1.38634   -0.34866    -0.0660448 
C  1.93569   -0.331395    0.0091778  0.913249   0.0848701  -0.786146  
C  0.505231  -0.449677    0.293304  -0.729925   1.10589     1.82359   
C -0.375615   0.563828    0.369454   0.815498   0.919438   -0.818541  
C -1.75476    0.654664    0.809032  -0.458146  -1.55089     0.534308  
C -2.81532    1.32655     0.186499   0.973805   0.00194604 -0.0552669 
C -4.09668    1.25183     0.655978  -0.641877  -0.466684    0.857467  
C -4.36374    0.457675    1.78327    1.15686    0.275958   -0.438533  
N -5.68012    0.342651    2.29467   -1.53297   -0.226223    0.115369  
O -6.09896    1.23289     3.01768    0.297013  -0.515083   -0.395989  
O -6.32828   -0.638339    1.94481    0.511413   0.696032    0.374603  
C -3.32546   -0.21545     2.42981   -0.365696   0.347031   -0.191463  
C -2.04005   -0.109826    1.95125   -0.094805   0.101352   -0.220302  
C  2.23596   -0.852005   -1.25627    0.493289   0.365092    0.338556  
C  3.50876   -0.80752    -1.77306    0.196688  -0.0113029   0.0810078 
H  6.92315   -0.655718    0.143328   0.223538  -0.136094    0.262532  
H  7.02801    1.03308    -0.334509  -0.0975639  0.127188   -0.125641  
H  7.94252   -0.180995   -1.2305    -0.479657  -0.0477873  -0.0429993 
H  6.46474   -1.59551    -3.04778    0.0159023 -0.0386473   0.00458531
H  5.16146   -0.490599   -3.49648   -0.0863153  0.0668152  -0.179217  
H  6.77805    0.114469   -3.36727    0.446441   0.284288   -0.114898  
H  5.07343    0.617695    0.869291   0.295712   0.0958857   0.194602  
H  2.87213    0.528225    1.77288   -0.193439   0.0911525  -0.116813  
H  0.211829  -1.41797     0.642879  -0.306176  -0.572066   -0.0987219 
H -0.0556187  1.53914     0.0293473  0.463674   0.174525   -0.229925  
H -2.6248     1.92443    -0.679141   0.161536   0.184965   -0.371436  
H -4.9095     1.7716      0.168174   0.0868976 -0.0168909   0.0186049 
H -3.54832   -0.788794    3.30468   -0.0394564 -0.242197    0.278692  
H -1.21223   -0.60768     2.43586   -0.185863  -0.045836    0.0840458 
H  1.43263   -1.26717    -1.83088   -0.150595  -0.14282    -0.263772  
H  3.67704   -1.2053     -2.76437   -0.167089  -0.077594    0.204263  
36
Energy=-233.211639038 Properties=species:S:1:pos:R:3:forces:R:3
C  6.52658   2.45733   0.557453   0.15036    -0.22597    -0.206247 
N  5.39392   2.15562   1.39613   -0.32458     0.480359   -0.155283 
C  5.31539   2.79563   2.67958    0.140218    0.383445   -0.105645 
C  4.36344   1.3831    0.935932  -0.146227    0.170431    0.227199 
C  4.4812    0.610788 -0.23063   -0.406498   -0.14383     0.431806 
C  3.44115  -0.174702 -0.66535   -1.21169    -0.477613   -0.0870853
C  2.20618  -0.232     0.025534  -1.59438     2.18361     0.108707 
C  0.845172 -0.688608 -0.393982   1.79853    -1.66304    -0.651186 
C -0.437076 -0.285388 -0.347783   0.93478     0.665042    0.33958  
C -1.60374  -1.01302  -0.783701   0.0220471  -0.181977    0.0157339
C -1.53428  -2.2348   -1.46647    0.15886     0.104943    0.0614771
C -2.6552   -2.91351  -1.85476   -0.711853   -0.0549669   0.209589 
C -3.91654  -2.38253  -1.53874    0.63341     0.0735711  -0.0180254
N -5.09468  -3.07366  -1.91524   -0.617423    0.02695     0.0052341
O -5.03683  -4.28424  -2.06304   -0.00534382  0.384466   -0.0812256
O -6.11127  -2.39996  -2.04775    0.347365   -0.454417    0.0347763
C -4.01657  -1.16236  -0.867687   0.277596   -0.0930607  -0.246523 
C -2.87471  -0.486816 -0.504006   0.257052   -0.00291494 -0.047879 
C  2.08458   0.579301  1.16113    0.941109    0.255618    0.12206  
C  3.13056   1.34482   1.61825    0.0319719  -0.258009    0.0559962
H  7.15634   1.57173   0.522332   0.374041   -0.138573   -0.204078 
H  7.14114   3.28276   0.926724  -0.362604   -0.106848    0.224447 
H  6.22246   2.71204  -0.467344  -0.0618308  -0.0505581   0.207477 
H  5.62846   3.84526   2.63693   -0.0254717  -0.136961   -0.110449 
H  4.306     2.75203   3.05722    0.0334316   0.287562    0.158074 
H  5.93656   2.27658   3.39097    0.492148   -0.206696    0.38936  
H  5.38768   0.601165 -0.792928   0.310277    0.0325061  -0.177872 
H  3.57231  -0.714362 -1.59543   -0.129975   -0.0846108   0.0724939
H  1.06617  -1.67112  -0.756895  -0.623738   -0.879399   -0.740184 
H -0.643197  0.702988  0.039431  -0.0556849   0.142581    0.0896613
H -0.579066 -2.65353  -1.7017     0.349132   -0.0825195  -0.0843762
H -2.59258  -3.85683  -2.37917   -0.043673    0.0744472   0.0174208
H -4.98784  -0.762814 -0.665736  -0.313826    0.103676    0.109938 
H -2.91755   0.465639  0.0048959 -0.198744   -0.0473256   0.020669 
H  1.15167   0.567599  1.68782   -0.169483    0.1322      0.198879 
H  2.98547   1.93482   2.51274   -0.249299   -0.212121   -0.184518 
36
Energy=-232.855003292 Properties=species:S:1:pos:R:3:forces:R:3
C  7.02875   0.828752   0.791716   0.113118  -0.212379  -0.129609 
N  5.76288   1.14234    1.40532   -0.080539   0.15781   -0.284453 
C  5.75014   2.04988    2.51851    0.0463537  0.195493  -0.223964 
C  4.59044   0.690305   0.865406  -0.174135   0.207926   0.0788213
C  4.56522  -0.323188  -0.105883  -0.558393   0.200486   0.332052 
C  3.3755   -0.777792  -0.621228  -1.49751    0.103793  -0.522915 
C  2.12939  -0.241795  -0.214202  -1.13263    2.01415    0.863901 
C  0.702155 -0.308404  -0.657039   1.1448    -2.44688   -0.852054 
C -0.496193 -0.102346  -0.0822511  1.7615    -0.1559     0.636772 
C -1.7932   -0.547732  -0.537145  -0.800864   0.322877  -0.969674 
C -2.16753  -1.87916   -0.762837   0.73074    0.453782   0.140491 
C -3.40328  -2.21414   -1.24094   -1.03921    0.449471  -0.283378 
C -4.33609  -1.19433   -1.49126    1.0455     0.0537893  0.543752 
N -5.63512  -1.51175   -1.95971   -1.06841   -0.277152  -0.850018 
O -6.59048  -1.32994   -1.22152    0.62391   -0.0282843 -0.379079 
O -5.70903  -1.93211   -3.1098    -0.0276487  0.118967   0.816167 
C -3.98791   0.141802  -1.28476   -0.127492  -0.499447   0.0412365
C -2.7314    0.45689   -0.821749   0.231108  -0.279917   0.219781 
C  2.17041   0.801274   0.720082   1.28548   -0.171282   0.556209 
C  3.35474   1.24088    1.26154    0.12945    0.0746918  0.187821 
H  7.40417  -0.0818991  1.25202    0.338351  -0.32595   -0.0384471
H  7.78837   1.60309    0.928673  -0.343289   0.12336    0.126596 
H  6.92874   0.659524  -0.289459  -0.047022   0.147304   0.311799 
H  5.56153   3.08241    2.20252    0.0226561  0.0670554  0.0103299
H  4.99249   1.76349    3.23079   -0.300096  -0.130278   0.227506 
H  6.69441   2.01218    3.03644    0.435068  -0.01344    0.0578185
H  5.46779  -0.776397  -0.449322   0.273948  -0.194012  -0.0852853
H  3.4186   -1.52958   -1.39998   -0.158149  -0.0822301  0.090143 
H  0.746427 -0.837789  -1.58638   -0.763557  -0.391461  -0.828903 
H -0.520198  0.417488   0.865643  -0.16176    0.08692    0.165577 
H -1.46897  -2.66388   -0.564513   0.357921  -0.217392   0.106086 
H -3.68471  -3.24419   -1.41003    0.0418976  0.0688216  0.0100682
H -4.7043    0.902632  -1.51214   -0.22698    0.285689  -0.0248667
H -2.42617   1.48149   -0.663589  -0.176749   0.0194546 -0.0759113
H  1.24052   1.23599    1.02701    0.0768833  0.287084   0.160511 
H  3.32322   2.03498    1.99479    0.0257505 -0.0129207 -0.13488  
36
Energy=-232.98203866 Properties=species:S:1:pos:R:3:forces:R:3
C  2.55499    4.9761   -2.77202   -0.134735   0.0150917  -0.0137175
N  3.11257    4.22168  -1.67778    0.0681635  0.075865   -0.173608 
C  4.06898    4.87732  -0.830081   0.068099   0.150641   -0.245313 
C  2.67285    2.95884  -1.3908     0.0678921 -0.123957    0.261604 
C  1.88358    2.22728  -2.29251    0.460435  -0.336187    0.524188 
C  1.46878    0.951914 -1.99407   -0.231095  -0.972491    0.83411  
C  1.80004    0.324037 -0.768599  -1.26608    1.68339     1.4148   
C  1.15834   -0.85528  -0.128469  -0.078181  -1.09671    -1.09639  
C  0.303399  -1.13232   0.87213    0.533534   1.94629    -1.11299  
C -0.250808  -2.39668   1.29957    0.43033   -1.27091     0.151375 
C -1.07906   -3.20239   0.506735   0.326096   0.564233   -0.0335446
C -1.50698   -4.4323    0.921568   0.120589  -0.713724    0.673528 
C -1.08425   -4.91472   2.17111    0.181878   0.691916   -0.206502 
N -1.48345   -6.19451   2.63      -0.555332  -0.67132    -0.204079 
O -1.47388   -6.41668   3.83052    0.123923   0.0448037  -0.512771 
O -1.85186   -6.99162   1.7734     0.177773   0.255085    0.575067 
C -0.266731  -4.13006   2.98666   -0.350236   0.0920507  -0.228551 
C  0.135655  -2.88672   2.55695   -0.155826   0.288099   -0.235501 
C  2.54768    1.08161   0.142274   0.0248063  0.191799   -0.648516 
C  2.99079    2.34669  -0.161492   0.0988829 -0.017185   -0.248418 
H  1.6784     4.43847  -3.12507   -0.0754466  0.383368   -0.0382273
H  3.23778    5.08308  -3.61921    0.228674  -0.0592449   0.0590868
H  2.24844    5.98789  -2.47219    0.110606  -0.211753    0.18223  
H  4.92908    5.2639   -1.38895   -0.159469  -0.0725775  -0.1285   
H  3.60265    5.69614  -0.305225  -0.202845   0.579745    0.209965 
H  4.4229     4.18851  -0.0806722  0.380265   0.0337271  -0.0469447
H  1.60648    2.63798  -3.23724   -0.0783297 -0.0277286  -0.341056 
H  0.824928   0.451942 -2.70749    0.0677263 -0.135359    0.11061  
H  1.58109   -1.66457  -0.68723   -0.23155   -1.2829     -0.121378 
H -0.0990694 -0.303432  1.43806    0.0389306  0.307687    0.168388 
H -1.39715   -2.84954  -0.451075  -0.0428904  0.235109   -0.35541  
H -2.14405   -5.04849   0.302504   0.0305177  0.0289827   0.0772269
H  0.0165925 -4.50566   3.9471     0.146447  -0.152698    0.288862 
H  0.757753  -2.24944   3.1692     0.0371884 -0.161023    0.0797031
H  2.79226    0.634073  1.08449    0.0615665  0.00600244  0.325244 
H  3.58259    2.87594   0.572622  -0.222305  -0.268106    0.0554255
36
Energy=-233.359246985 Properties=species:S:1:pos:R:3:forces:R:3
C  5.63341   1.67918  -3.20163  -0.00630336 -0.352503   -0.0273936 
N  5.0378    2.3085   -2.04987  -0.0734292   0.298919   -0.341974  
C  5.4197    3.65688  -1.73521  -0.283149    0.133135   -0.135513  
C  4.04339   1.68945  -1.34391  -0.156993    0.172193    0.111043  
C  3.76147   0.32353  -1.50513  -0.090989    0.29348     0.371032  
C  2.77163  -0.284488 -0.771484 -0.736757    0.265894    0.280267  
C  1.98433   0.431877  0.162712 -0.116903   -0.194245   -1.76456   
C  0.78909  -0.130095  0.780466 -0.409887   -0.589588    0.520153  
C -0.169347 -0.941339  0.298634  1.52244    -0.104973   -1.12359   
C -1.28071  -1.62419   0.928814 -0.719747    0.611304    1.43133   
C -1.38231  -2.99973   1.17645   0.48496     0.53535    -0.533728  
C -2.42667  -3.53553   1.87652  -0.968907    0.263495    0.40696   
C -3.41685  -2.67872   2.38469   0.859348    0.267502   -0.383993  
N -4.4971   -3.19813   3.14034  -0.97368    -0.559042    0.213055  
O -4.74383  -2.7105    4.23215   0.155472   -0.142929   -0.617899  
O -5.13827  -4.10355   2.61691   0.424345    0.391194    0.468338  
C -3.34688  -1.30504   2.14547   0.00312725 -0.465267    0.0598653 
C -2.29675  -0.790104  1.4212    0.210052   -0.222991   -0.078293  
C  2.24337   1.80364   0.279934  0.236116   -0.659412    0.160619  
C  3.25128   2.41235  -0.42904   0.229961   -0.0780494  -0.00645084
H  6.20622   0.824488 -2.8502    0.233165   -0.320886   -0.175843  
H  6.31797   2.32841  -3.75414  -0.220924    0.116076    0.331064  
H  4.87596   1.32439  -3.91435   0.0161173   0.0580439   0.150009  
H  4.55039   4.3193   -1.65126   0.149495    0.00960843 -0.150214  
H  5.96911   3.68987  -0.807603  0.171187    0.0313703   0.583082  
H  6.07584   4.0401   -2.49938   0.10986     0.128915   -0.332412  
H  4.32342  -0.275995 -2.18538   0.228679   -0.156357   -0.275296  
H  2.56812  -1.32989  -0.969478 -0.0401195   0.0514002   0.228031  
H  0.756371  0.154241  1.81195  -0.393254    0.0596701   0.681744  
H -0.131156 -1.20277  -0.749937  0.372889   -0.0700663  -0.365178  
H -0.627847 -3.65941   0.804033  0.381174   -0.172716   -0.143946  
H -2.4961   -4.5978    2.06507   0.00624846  0.0802123  -0.0224333 
H -4.12892  -0.676457  2.51569  -0.225452    0.237102    0.170067  
H -2.21981   0.266516  1.20761  -0.131268   -0.024765    0.123177  
H  1.64581   2.36966   0.9658   -0.166923    0.283503    0.143029  
H  3.41917   3.47035  -0.281718 -0.0799485  -0.174575    0.0458546 
36
Energy=-233.435041102 Properties=species:S:1:pos:R:3:forces:R:3
C  3.15293    -4.60209   2.76648   0.189809    0.0230721  -0.122125 
N  1.82014    -4.23265   2.3608   -0.245909    0.0874602   0.0553664
C  0.733817   -5.1035    2.71372  -0.0923941   0.0522888   0.254339 
C  1.57198    -3.02972   1.75927  -0.215664    0.0110509   0.0464398
C  2.6063     -2.23378   1.24171  -0.518179    0.191875   -0.055441 
C  2.33451    -1.03767   0.62272  -0.586083    0.517824   -0.175689 
C  1.013      -0.545741  0.491001  0.466825   -0.365802    0.335785 
C  0.631806    0.704699 -0.130616  0.744507    0.410234   -0.481331 
C  1.36381     1.36942  -1.04232   0.0825945  -1.02278     0.0631687
C  1.07302     2.60599  -1.72979  -0.398356    1.01342     0.12367  
C -0.114856    2.8463   -2.43332   0.318756   -0.463456    0.425276 
C -0.386857    4.05744  -3.0052    0.407954    1.10548    -0.148241 
C  0.541797    5.10158  -2.86318  -0.0527096  -1.17861     0.530996 
N  0.274257    6.37597  -3.42173  -0.0264912   1.23305    -0.865776 
O -0.191331    7.2483   -2.70551   0.278642   -0.599249   -0.380413 
O  0.558965    6.5205   -4.60618  -0.309429   -0.0484482   0.81452  
C  1.73815     4.88849  -2.17581  -0.459653    0.0116314  -0.332801 
C  1.99967     3.65522  -1.62525  -0.14947    -0.519398   -0.10522  
C -0.00563449 -1.32598   1.05329   0.519866   -0.0630694  -0.105191 
C  0.255892   -2.53728   1.64779   0.145722    0.128873   -0.117494 
H  3.81714    -4.40074   1.92959   0.286309   -0.139938    0.0366419
H  3.25821    -5.65992   3.02204  -0.391856    0.128906   -0.129324 
H  3.49701    -4.0225    3.63439  -0.0951617   0.0356734  -0.0718838
H -0.233827   -4.59005   2.6739    0.44901    -0.447309    0.156666 
H  0.698829   -5.95651   2.05452  -0.053326   -0.409597   -0.467055 
H  0.883267   -5.48601   3.71005  -0.00562998 -0.0913307   0.561748 
H  3.62337    -2.55034   1.29942   0.33742    -0.0378      0.0893382
H  3.17465    -0.444545  0.282326 -0.162954   -0.00432808 -0.10774  
H -0.278029    1.14408   0.222976 -0.467884    0.0751308   0.0123957
H  2.28942     0.919339 -1.37394   0.231897   -0.0586328   0.126309 
H -0.833695    2.06174  -2.53736  -0.210669   -0.364661    0.0414521
H -1.30696     4.23502  -3.54434   0.0630813  -0.0393346   0.0216437
H  2.44363     5.68939  -2.10766   0.244995    0.250866    0.109344 
H  2.92144     3.45384  -1.09821   0.00505186  0.188093   -0.0163108
H -1.01128    -0.96308   0.983632 -0.339222    0.00853018  0.0476983
H -0.573184   -3.10623   2.04552   0.00860423  0.380284   -0.170762 
36
Energy=-234.12242974 Properties=species:S:1:pos:R:3:forces:R:3
C  0.336409   3.39701  -4.50729  -0.0863421   0.0700778   0.235326  
N  1.57289    2.9251   -3.93137  -0.134407   -0.0959413  -0.00266481
C  2.81009    3.50464  -4.38322   0.26833     0.0120246   0.00906796
C  1.55972    2.05989  -2.87859  -0.0780531  -0.195064    0.274866  
C  0.455221   1.98176  -2.01081   0.0284101   0.0284367   0.126266  
C  0.465734   1.14956  -0.920228  0.0559462  -0.0632419  -0.0363915 
C  1.54783    0.302457 -0.647931 -0.00531649 -0.0094984   0.219936  
C  1.61258   -0.60111   0.469277 -0.376579    0.121967    0.10259   
C  0.628338  -0.817535  1.36868  -0.0761214   0.0807843  -0.373126  
C  0.681561  -1.7191    2.48202   0.286808    0.0470087  -0.032249  
C  1.7849    -2.53727   2.76213   0.212019    0.0154057  -0.298116  
C  1.79218   -3.35214   3.85972   0.0370615  -0.353079    0.229251  
C  0.701586  -3.38795   4.73077  -0.185296    0.211099   -0.185103  
N  0.723733  -4.24927   5.86898  -0.242843    0.272203   -0.113946  
O  1.68409   -4.97494   6.01015   0.255091   -0.224132    0.0881088 
O -0.223762  -4.2027    6.63182  -0.0147004  -0.0280531   0.024295  
C -0.412493  -2.58583   4.46835   0.0456148  -0.0333911   0.0437703 
C -0.40276   -1.7744    3.35556  -0.550114    0.107689    0.299255  
C  2.637      0.375725 -1.51128   0.363243    0.0717291  -0.571176  
C  2.64996    1.21932  -2.60056   0.104266    0.0477416  -0.035816  
H  0.416291   3.41258  -5.58407   0.158775    0.0518932  -0.41365   
H  0.0592784  4.40466  -4.17252   0.127528    0.0207222   0.0559154 
H -0.491225   2.72808  -4.25903   0.228684   -0.00521785 -0.00294147
H  3.56978    3.47912  -3.58863  -0.259612   -0.172875   -0.170673  
H  3.2263     3.01516  -5.27974  -0.187311    0.0643105   0.171491  
H  2.6463     4.55562  -4.60013  -0.0876228   0.194569   -0.221058  
H -0.396154   2.63045  -2.15295   0.0433043  -0.0137067  -0.00963137
H -0.365334   1.17102  -0.240291 -0.201088   -0.0111547   0.0331188 
H  2.54168   -1.13483   0.565458  0.174255   -0.0633886   0.00648692
H -0.315372  -0.294388  1.24554   0.133932   -0.0401076   0.085521  
H  2.63955   -2.54837   2.09454  -0.147503    0.032009    0.146326  
H  2.62914   -4.0037    4.05759   0.0562074   0.00972658  0.0640732 
H -1.2675    -2.60634   5.13386   0.163665   -0.052577   -0.0568164 
H -1.26462   -1.14632   3.14939   0.102273   -0.116052    0.061832  
H  3.50106   -0.259017 -1.36209  -0.0772108  -0.0219755   0.106661  
H  3.50785    1.21475  -3.26462  -0.135292    0.0400569   0.139202  
36
Energy=-233.342502108 Properties=species:S:1:pos:R:3:forces:R:3
C  4.65719    3.94183  -2.68901     0.414509  -0.286294   -0.201957  
N  3.95766    2.71802  -2.99974    -0.312975  -0.0500188  -0.0470694 
C  4.08627    2.14752  -4.31484     0.179428   0.300952   -0.426589  
C  3.30616    2.02282  -2.0254     -0.127163  -0.181147    0.460895  
C  3.68359    2.13022  -0.674446   -0.0811989 -0.152029   -0.122322  
C  3.06233    1.38851   0.298152   -0.531559  -0.71445     0.536819  
C  1.9928     0.532735  0.00420552 -1.36121   -1.05443    -1.35983   
C  1.18867   -0.440697  0.757668    0.855688   0.734602    1.75901   
C -0.0891512 -0.867326  0.659403    0.847782   0.452418   -1.22425   
C -0.817686  -1.69438   1.57819     0.375746  -0.31358     0.688742  
C -0.215725  -2.7138    2.32896     0.370101   0.153342   -0.227726  
C -0.930965  -3.41377   3.26021    -0.339046  -0.317172    0.442421  
C -2.2786    -3.12901   3.48865     0.111316   0.328517   -0.380873  
N -3.01158   -3.87302   4.46183    -0.277628  -0.023558   -0.080347  
O -2.43607   -4.19629   5.47825     0.200929  -0.12314     0.101904  
O -4.17314   -4.13851   4.21256     0.0631547  0.158577   -0.00759982
C -2.90195   -2.12126   2.7475     -0.0177136 -0.292085    0.0652967 
C -2.16587   -1.42975   1.81113    -0.42402    0.250428   -0.263716  
C  1.61586    0.432748 -1.33181     0.158256   0.840582   -1.3271    
C  2.24135    1.15681  -2.3232     -0.02432    0.0120459  -0.139733  
H  4.34696    4.30552  -1.72074    -0.243366   0.127378    0.105966  
H  4.49547    4.74339  -3.42085    -0.187452  -0.363771   -0.0887064 
H  5.73324    3.76056  -2.63128     0.242668   0.0380544  -0.0859975 
H  5.13661    1.92636  -4.55364    -0.0201265 -0.0981086   0.203892  
H  3.49211    1.2319   -4.47354     0.388086   0.549732    0.317056  
H  3.77316    2.89906  -5.03288    -0.216412   0.0965469  -0.403747  
H  4.51939    2.75186  -0.39013    -0.057464  -0.0454609   0.0214606 
H  3.42636    1.44275   1.30711     0.0229127  0.0867173   0.312303  
H  1.76485   -0.697248  1.62918    -0.204546  -0.460451    0.76944   
H -0.65226   -0.626324 -0.237403   -0.125425   0.39066     0.178205  
H  0.823828  -2.97369   2.16158    -0.144028   0.120257   -0.0311663 
H -0.474667  -4.21831   3.81582     0.0321135 -0.00867728  0.0807542 
H -3.94833   -1.89214   2.9117      0.151677  -0.074503    0.0216008 
H -2.64478   -0.643074  1.23529     0.0508295 -0.102033    0.112959  
H  0.790687  -0.203764 -1.62457     0.193143   0.0509297   0.0453937 
H  1.88804    1.07147  -3.34539     0.0373126 -0.0308272   0.194615  
36
Energy=-233.08392995 Properties=species:S:1:pos:R:3:forces:R:3
C  7.06194  -0.0675399  0.312072   0.111731  -0.0294592   -0.0233092 
N  5.9816    0.80076    0.715005   0.576821  -0.0398041   -0.545667  
C  6.29364   2.15951    1.07323   -0.0741928  0.0357253    0.659205  
C  4.68941   0.387235   0.587265  -0.581685  -0.243261    -0.16906   
C  4.32632  -0.596333  -0.350729  -0.0143672  0.149142     0.234594  
C  3.01732  -0.972287  -0.515701  -0.72825   -0.0156728    0.240071  
C  1.99032  -0.437902   0.273193   0.361007   1.88148     -0.688495  
C  0.548316 -0.561438   0.0655161 -0.956216  -0.884629    -0.261468  
C -0.434421  0.219976  -0.432601   2.38279    0.0412761    1.17827   
C -1.83818  -0.0903519 -0.456425  -0.96498   -0.501327    -0.237891  
C -2.66419  -0.373767   0.64021    0.983881   0.0549696    0.0848972 
C -3.98648  -0.671844   0.462825  -0.757416  -0.362882    -0.297708  
C -4.54802  -0.698952  -0.815198   0.839998   0.179025    -0.0553457 
N -5.92891  -1.0192    -0.983887  -0.616733   0.121596    -0.186445  
O -6.3175   -2.08703   -0.562531   0.0863975 -0.000708797  0.154074  
O -6.63562  -0.198235  -1.53924    0.296229  -0.166706     0.00187117
C -3.74246  -0.426133  -1.92429   -0.476562   0.055246     0.16793   
C -2.41178  -0.13175   -1.72574   -0.0539085  0.201101    -0.391225  
C  2.35194   0.53001    1.20561    0.368068   0.263931     0.31952   
C  3.65934   0.932034   1.37125    0.320391  -0.0634969    0.123769  
H  7.88595   0.529946  -0.0485933  0.273833   0.215629    -0.20185   
H  6.78384  -0.775559  -0.478875   0.111747   0.324374     0.286885  
H  7.43654  -0.649028   1.15801   -0.0486808 -0.0869131    0.165809  
H  6.54504   2.21511    2.14228    0.247227   0.0833859   -0.0314248 
H  7.11672   2.61469    0.497107  -0.292775  -0.467145     0.0475626 
H  5.40071   2.76425    0.949059  -0.0501943  0.162463    -0.223446  
H  5.06952  -1.02403   -1.00691   -0.190454  -0.0370595    0.0203426 
H  2.77005  -1.67254   -1.29156   -0.089533  -0.20001     -0.159157  
H  0.309379 -1.54986    0.416618  -0.884169  -0.490422     0.0279118 
H -0.176939  1.20517   -0.810124   0.0565146 -0.0699099   -0.114741  
H -2.25462  -0.381195   1.64441    0.0332768  0.079185    -0.16433   
H -4.614    -0.919462   1.3049    -0.0247455  0.0507746    0.0668047 
H -4.16415  -0.447317  -2.92234    0.0201063 -0.0169296    0.152126  
H -1.78249   0.0847436 -2.58418   -0.118909  -0.0744269    0.118969  
H  1.60757   0.975739   1.85292   -0.0968345 -0.0431807   -0.152298  
H  3.89612   1.66426    2.13594   -0.0494173 -0.105358    -0.146753  
36
Energy=-233.577603251 Properties=species:S:1:pos:R:3:forces:R:3
C  0.290944   4.61789     -3.24274   0.379396    0.227697    -0.0364389 
N  0.807548   3.31946     -3.60444  -0.659225    0.656845    -0.186759  
C  1.32061    3.14906     -4.93823  -0.187279   -0.44707     -0.40383   
C  0.9386     2.33833     -2.66779   0.0245236  -0.236357     0.182546  
C  1.08827    2.64611     -1.30326   0.152809   -0.0782348   -0.0215004 
C  1.27451    1.65947     -0.368445 -0.147803   -0.258753     0.0975706 
C  1.27167    0.30238     -0.71625  -0.19726    -0.129693    -0.101068  
C  1.40041   -0.80872      0.190189  0.190178    0.106467     1.04196   
C  1.09489   -0.773373     1.50545  -0.289859    1.48864      1.14891   
C  1.29203   -1.70841      2.59374   0.0279411  -1.01768     -1.31402   
C  0.983176  -1.59838      3.95672  -0.106246    0.893224    -0.507846  
C  1.13004   -2.66673      4.79686   0.381141   -0.421188     0.330566  
C  1.58904   -3.8952       4.31771   0.01779     0.296575    -0.382663  
N  1.74329   -4.99877      5.21002  -0.129521   -0.246435    -0.150504  
O  2.16289   -4.7708       6.32393  -0.020081    0.13709      0.234867  
O  1.44161   -6.1043       4.79937   0.124609    0.0930966   -0.0874292 
C  1.90949   -4.02694      2.96368  -0.0643337  -0.178094     0.112911  
C  1.75863   -2.93827      2.13372   0.373402   -1.04383      0.107372  
C  1.1165    -0.000958879 -2.06567  -0.0954403   0.110296    -0.715283  
C  0.946707   0.978668    -3.01953   0.101881    0.00186618  -0.0800668 
H -0.0931131  4.59067     -2.23387  -0.266655   -0.034563     0.106038  
H -0.509897   4.97673     -3.90162   0.147865   -0.354313    -0.091951  
H  1.08996    5.36312     -3.2593    0.101776    0.182828    -0.0707233 
H  0.917152   2.22725     -5.38167  -0.0782376   0.310166    -0.118514  
H  1.10242    3.98854     -5.61959  -0.0714967  -0.290169     0.610756  
H  2.39558    3.00599     -4.88909   0.396866    0.117099    -0.0969615 
H  1.12707    3.67496     -0.97798   0.0470408  -0.0643103    0.00996951
H  1.45802    1.93701      0.652704 -0.0316476   0.0419161    0.231637  
H  1.8136    -1.70813     -0.231336 -0.00544196 -0.0888809   -0.261842  
H  0.652161   0.13013      1.91424  -0.0331008   0.380655    -0.37824   
H  0.64381   -0.652569     4.36477  -0.0500947  -0.0730227   -0.132599  
H  0.920945  -2.57234      5.85116  -0.0675296  -3.90794e-05  0.033069  
H  2.27042   -4.9735       2.57883  -0.060064    0.0767823    0.132159  
H  2.0027    -3.03668      1.07989  -0.016882   -0.166095     0.40417   
H  1.09597   -1.03051     -2.39938   0.0146778   0.00102987   0.130937  
H  0.794182   0.690513    -4.05427   0.0963026   0.00645262   0.222807  
36
Energy=-233.093272259 Properties=species:S:1:pos:R:3:forces:R:3
C  6.52757  -1.45824   2.07106   0.118958   -0.130131  -0.064116   
N  5.7357   -0.282108  1.80079   0.42337    -0.45585    0.268131   
C  6.37658   1.00426   1.87633  -0.211918    0.478722   0.322116   
C  4.46198  -0.408409  1.33305  -0.285107   -0.0150616 -0.132059   
C  4.04999  -1.55939   0.636933 -0.160498    0.130087   0.0712081  
C  2.78353  -1.66184   0.119615 -0.815459    0.07302   -0.158311   
C  1.82693  -0.654957  0.303352 -0.356853    2.45952   -0.648449   
C  0.508237 -0.419171 -0.304971 -0.325871   -2.0385    -0.00279515 
C -0.265704  0.645408 -0.608595  1.04767     1.74679    0.572736   
C -1.63876   0.789698 -1.04536   0.295848   -1.73922   -0.349192   
C -2.29968   1.90396  -1.58092   0.883433    0.264882   0.4407     
C -3.56632   1.79282  -2.08296  -0.593194   -0.0560095  0.0851028  
C -4.23254   0.565825 -2.07712   0.361056   -0.113841   0.188285   
N -5.55666   0.465359 -2.60106   0.00502761  0.250572   0.0543819  
O -5.90794  -0.601097 -3.05723  -0.050502   -0.264659   0.000201315
O -6.25614   1.46063  -2.55648   0.0667966   0.0259959 -0.0629512  
C -3.5961   -0.557722 -1.54232  -0.137198   -0.0254155 -0.107043   
C -2.32151  -0.42508  -1.03771  -0.839274   -0.695041  -0.116312   
C  2.23379   0.48019   0.998283  1.06646     0.55411    0.854009   
C  3.5074    0.606726  1.50844  -0.0307247   0.0813279  0.11305    
H  7.57575  -1.20114   2.03512   0.312676    0.0624482 -0.109356   
H  6.35365  -2.27573   1.35995   0.123562    0.315807   0.165315   
H  6.32889  -1.84555   3.07335  -0.157223   -0.0271575  0.111118   
H  5.69678   1.73861   2.33213   0.323349   -0.172179   0.110392   
H  7.32273   1.00579   2.44322  -0.543522   -0.278027  -0.195633   
H  6.56831   1.36528   0.870669  0.272265    0.154568  -0.33209    
H  4.75093  -2.35655   0.439286 -0.192525    0.0185175 -0.0131062  
H  2.52884  -2.52388  -0.468151 -0.0921075  -0.25016   -0.132936   
H  0.116399 -1.41188  -0.440382 -0.742614   -0.369968  -0.526768   
H  0.150032  1.64222  -0.494733  0.534291    0.0542725  0.103165   
H -1.8181    2.87572  -1.58191   0.0656397  -0.137296  -0.050215   
H -4.08534   2.65725  -2.4671    0.0077427   0.0229281 -0.0764722  
H -4.10275  -1.51556  -1.52787  -0.0141612   0.163     -0.0451991  
H -1.82119  -1.29613  -0.624488 -0.297986    0.194453  -0.106905   
H  1.5402    1.29056   1.18264   0.0275763  -0.147697  -0.0715845  
H  3.76632   1.4958    2.07366  -0.0889855  -0.134809  -0.158416   
36
Energy=-233.753725902 Properties=species:S:1:pos:R:3:forces:R:3
C  6.17915    0.617478   2.71034  -0.260713   0.170682   0.114689  
N  5.47663   -0.579981   2.31556   0.344764   0.488962   0.421261  
C  5.99737   -1.84403    2.76585   0.228556  -0.377784  -0.454724  
C  4.26899   -0.499116   1.68936  -0.412216   0.0583702 -0.115222  
C  3.44142    0.628386   1.84083  -0.0231795 -0.149566   0.094728  
C  2.20282    0.684887   1.25372  -0.250541  -0.0503627 -0.448457  
C  1.72528   -0.347488   0.435904  0.409054  -0.280026  -0.130945  
C  0.484562  -0.386491  -0.297543 -0.675813   1.00825    0.27546   
C -0.0907892  0.677802  -0.898171  0.508661  -0.30783    0.63417   
C -1.38301    0.689757  -1.52015  -0.243358  -0.109607  -0.251704  
C -2.38964   -0.255331  -1.27778   0.49655   -0.220484   0.224668  
C -3.59848   -0.169224  -1.91027  -0.505901  -0.0309257 -0.542023  
C -3.86165    0.863933  -2.81178   0.708907   0.105306   0.238817  
N -5.12764    0.938693  -3.46721  -0.378253  -0.206471  -0.311221  
O -5.78664    1.9446    -3.31658   0.104695   0.162346  -0.030444  
O -5.46981   -0.0157257 -4.14089   0.0980112  0.0599184  0.252592  
C -2.87093    1.81419   -3.07431  -0.396182  -0.0322812  0.071608  
C -1.65813    1.70849   -2.4303    0.0413081  0.484323  -0.183593  
C  2.54802   -1.45934    0.281255  0.561025  -0.410364   0.154968  
C  3.78691   -1.5398     0.878769  0.147649  -0.0971488  0.123269  
H  7.2263     0.526573   2.4628    0.423196  -0.163823  -0.0607846 
H  6.10109    0.831627   3.78378  -0.0561714 -0.11514    0.026233  
H  5.79919    1.48918    2.17198   0.0239224 -0.214437  -0.0118205 
H  6.59537   -2.30682    1.96749   0.229523   0.0106155  0.140707  
H  6.61476   -1.79136    3.67834  -0.347359   0.341618  -0.403821  
H  5.16692   -2.52077    2.94144  -0.150236  -0.104083   0.239488  
H  3.74296    1.44325    2.48186  -0.0245207 -0.0541533 -0.00475101
H  1.5703     1.52997    1.45173  -0.142758   0.223577  -0.048505  
H -0.0323072 -1.32994   -0.288024  0.0198784 -0.241727  -0.182255  
H  0.45238    1.61781   -0.926364 -0.0239521 -0.122783  -0.00979421
H -2.21023   -1.08178   -0.59879  -0.029405   0.204616  -0.0325695 
H -4.36145   -0.914237  -1.7459   -0.053978  -0.0156454  0.0683669 
H -3.06013    2.6193    -3.77456  -0.0120622 -0.127799   0.0872704 
H -0.886306   2.44671   -2.62807  -0.139796  -0.115896  -0.0254206 
H  2.24204   -2.28739   -0.345225 -0.103145   0.0990103  0.00160482
H  4.40649   -2.41212    0.699412 -0.116163   0.130743   0.0781535 
36
Energy=-232.998037928 Properties=species:S:1:pos:R:3:forces:R:3
C -3.32242    3.68208  -0.861552   0.0471406 -0.167177  -0.19933  
N -2.59138    3.11768   0.247666  -0.700735   0.749751  -0.295171 
C -3.18035    3.19754   1.5584     0.32249    0.132512   0.496984 
C -1.46071    2.39008   0.0257065  0.459855  -0.372109  -0.0795072
C -1.23678    1.74471  -1.2041    -0.116905   0.244796   0.189148 
C -0.124165   0.968213 -1.407      0.753211  -0.250535   0.219869 
C  0.864425   0.823181 -0.425002  -1.34382   -0.901399   1.29535  
C  1.96936   -0.134692 -0.399678   1.06396   -0.813289  -0.896059 
C  2.24285   -1.2919    0.241088  -1.55925    2.03184    0.930332 
C  3.46606   -2.05936   0.254926   0.853744  -0.420993  -0.971023 
C  4.40917   -2.24625   1.27514   -0.96104    0.681458   0.109341 
C  5.50224   -3.04397   1.08126    0.555147  -0.564575  -0.279525 
C  5.70529   -3.6947   -0.137228  -0.704129   0.46027   -0.0607547
N  6.85432   -4.52096  -0.324098   0.515045  -0.186283  -0.30807  
O  7.03392   -5.42709   0.460434  -0.0345917  0.0869161  0.157708 
O  7.58655   -4.2656   -1.26243   -0.310023  -0.0351725  0.110738 
C  4.78179   -3.51821  -1.17135    0.515999  -0.172871   0.082394 
C  3.68891   -2.70763  -0.958317   0.118359  -0.231205  -0.431734 
C  0.64497    1.46792   0.788743  -0.260397   0.443115   0.326798 
C -0.475877   2.23655   1.01516   -0.153849   0.236769  -0.0603139
H -4.13207    4.29166  -0.488795  -0.209186   0.0894037  0.140015 
H -3.74807    2.92488  -1.53215   -0.0541177 -0.0104311  0.110482 
H -2.68415    4.3337   -1.46328    0.164086  -0.0641998 -0.0143828
H -2.43799    3.56301   2.28263   -0.24876    0.185109  -0.0754203
H -4.07258    3.84332   1.61731    0.522139  -0.269869  -0.30842  
H -3.4467     2.19837   1.88881   -0.297871  -0.302309   0.17045  
H -1.9765     1.79625  -1.98896    0.0817668  0.0645241  0.0272235
H -0.0240952  0.432741 -2.33258    0.0693098 -0.111543  -0.238572 
H  2.68477    0.263689 -1.09741    0.956636  -0.306823  -0.238894 
H  1.50126   -1.69928   0.921918  -0.195775   0.179199   0.117909 
H  4.29175   -1.73894   2.2265    -0.0763384 -0.0368978 -0.13242  
H  6.24301   -3.16284   1.8567    -0.0235923 -0.0353773  0.0820809
H  4.92878   -4.01418  -2.1236     0.0347342  0.0476002  0.141116 
H  2.96635   -2.57034  -1.7576     0.156289  -0.0454184  0.128332 
H  1.3747     1.40377   1.5857     0.0248211 -0.159027  -0.0934775
H -0.584804   2.74829   1.96554    0.0356463 -0.175758  -0.153197 
36
Energy=-232.986802044 Properties=species:S:1:pos:R:3:forces:R:3
C  4.81234    1.32069     4.49893   0.153677   0.414525  -0.20449   
N  3.40585    1.13359     4.234     0.559935   0.534619   0.858642  
C  2.47491    1.56399     5.24379  -0.524513  -0.457438   0.204176  
C  2.97567    0.717627    3.00966  -0.0389621 -0.0691785 -0.44332   
C  3.7449     0.935456    1.85211  -0.103307  -0.131463   0.154198  
C  3.28588    0.564746    0.613599 -0.440948  -0.43046   -0.562755  
C  2.0602    -0.0928679   0.44654  -1.79645    1.16487    0.642721  
C  1.3003    -0.354018   -0.780418  0.691351  -0.654845  -1.40267   
C  0.0764935 -0.0543431  -1.26725  -0.169869   1.25679    1.77376   
C -0.629794  -0.402421   -2.48053   1.28052   -0.853032  -0.762924  
C -1.39277    0.432033   -3.30926   0.166376   0.322666   1.00659   
C -1.84572   -0.00887544 -4.52136  -0.45509   -0.501725  -0.469035  
C -1.55749   -1.30083    -4.9654    0.329265   0.0819904  0.757478  
N -2.04419   -1.74843    -6.23057   0.10432   -0.195178  -0.606389  
O -3.2438    -1.76225    -6.4025   -0.0553238  0.154419   0.0730009 
O -1.22396   -2.08741    -7.06373  -0.0949604 -0.028355   0.3039    
C -0.803962  -2.15307    -4.15342  -0.179982   0.0255474 -0.428496  
C -0.359789  -1.69214    -2.93397   0.130876  -0.583045  -0.28365   
C  1.30338   -0.313992    1.59343  -0.0449512  0.0303998  0.927262  
C  1.74155    0.0684193   2.84248   0.0928803 -0.0491362  0.289172  
H  5.31415    0.364897    4.52565   0.239828  -0.463312   0.0671681 
H  5.01408    1.83698     5.44602  -0.365085  -0.159245  -0.265476  
H  5.27865    1.90294     3.70042   0.102687   0.161144   0.146809  
H  1.96515    0.691911    5.67829   0.103482   0.0711855  0.251549  
H  2.92457    2.14943     6.06332   0.0430112 -0.343564  -0.584224  
H  1.69585    2.15654     4.77433  -0.183619   0.320026  -0.0372369 
H  4.685      1.46291     1.91407  -0.0531616 -0.112276  -0.0776397 
H  3.86832    0.813164   -0.25387   0.147169   0.0255872 -0.236452  
H  1.9663    -0.962972   -1.36604  -0.0237444 -0.274567  -1.0726    
H -0.576674   0.58436    -0.679994  0.263586   0.324969   0.470193  
H -1.65154    1.43414    -2.98514   0.161524  -0.0799002 -0.00535456
H -2.45829    0.623788   -5.14481   0.0280075  0.0808409 -0.0258632 
H -0.575921  -3.15967    -4.48377  -0.0562328  0.137411  -0.00487569
H  0.229425  -2.34936    -2.30098  -0.139901   0.0943086 -0.156144  
H  0.351241  -0.825545    1.53422   0.0405173  0.0797015 -0.148665  
H  1.13154   -0.157731    3.71064   0.0870898  0.105721  -0.14836   
36
Energy=-232.929477487 Properties=species:S:1:pos:R:3:forces:R:3
C  0.176026 -3.11881    4.84867   -0.358035    0.190504    0.178976  
N -0.282183 -3.06078    3.48111   -0.150346   -0.520217    0.475418  
C -1.32664  -3.9684     3.08454    0.215927   -0.477447   -0.353398  
C  0.141614 -2.07118    2.64554    0.131529    0.448276   -0.197311  
C  0.584596 -0.832913   3.14506   -0.112032   -0.193776   -0.0966445 
C  0.959385  0.181129   2.3005     0.136979    0.671271   -0.909815  
C  0.97048   0.0175081  0.90918   -0.625218   -1.29076    -1.74887   
C  1.22677   0.88535   -0.248966   0.949587    1.6136      0.877681  
C  1.79397   0.67221   -1.45618    0.475866   -1.61959     1.53048   
C  2.35558   1.6218    -2.38896   -0.837028    1.12312    -0.470216  
C  3.67597   1.80018   -2.82484   -0.320603   -0.863898    0.813986  
C  3.98465   2.75632   -3.75181   -0.0461048   0.601167   -0.58652   
C  2.99182   3.57757   -4.28961   -0.374884   -0.553055    0.605935  
N  3.33198   4.57368   -5.25395    0.0590004   0.64402    -0.27144   
O  3.76272   4.20241   -6.32421    0.103036   -0.119018    0.0690405 
O  3.16851   5.73916   -4.94289   -0.106333   -0.328452   -0.00293294
C  1.66916   3.42254   -3.86539    0.322276    0.382069   -0.247534  
C  1.37842   2.45643   -2.92789   -0.31858     0.452589   -0.246387  
C  0.53862  -1.21046    0.416625  -0.170423   -1.38778     0.538817  
C  0.141566 -2.23294    1.25043   -0.0893456  -0.242478    0.053818  
H  1.18845  -2.74889    4.91369    0.368202    0.0175024  -0.0717349 
H  0.154675 -4.12797    5.27921   -0.113895    0.114193   -0.456347  
H -0.439045 -2.47657    5.48372   -0.167636    0.0203994   0.25049   
H -0.896644 -4.95316    2.85107   -0.112079   -0.109908    0.191987  
H -2.13082  -4.10591    3.82681    0.459607    0.284511   -0.0587518 
H -1.76161  -3.60978    2.15683   -0.257209    0.121271    0.03236   
H  0.571409 -0.637695   4.20693    0.0492584  -0.0371328  -0.049098  
H  1.22187   1.13577    2.71668    0.179725    0.248046    0.108786  
H  1.03837   1.89389    0.0746067  0.298336    0.846823   -0.333295  
H  1.95364  -0.35062   -1.78445    0.271237   -0.189494    0.261642  
H  4.47378   1.19258   -2.41187   -0.157497    0.00332843 -0.0145151 
H  5.00555   2.91294   -4.06392    0.0497606  -0.0788144  -0.0272271 
H  0.888985  4.05555   -4.27157    0.133821   -0.0553621   0.022982  
H  0.35142   2.32947   -2.59782    0.184268    0.0581211  -0.0945818 
H  0.531935 -1.4046    -0.648286  -0.0638777   0.0763657   0.155843  
H -0.153151 -3.18413    0.819902  -0.00728874  0.150008    0.0683699 
36
Energy=-233.330501579 Properties=species:S:1:pos:R:3:forces:R:3
C  5.64873   -3.73461   -0.265727   0.226379   -0.00038819  0.0427879 
N  5.05695   -2.88855    0.743022   0.119587   -0.326124   -0.243266  
C  5.80146   -2.5837     1.93673    0.296978   -0.539149    0.250369  
C  3.88138   -2.24686    0.491327  -0.569667    0.361123   -0.185873  
C  3.47773   -1.95025   -0.823269   0.159468   -0.137612    0.238644  
C  2.32072   -1.25634   -1.07198   -0.592432    0.327685    0.264586  
C  1.46208   -0.857619  -0.0393076  1.5787      0.85628     0.426064  
C  0.333368   0.0525826 -0.174705  -0.979098    0.302446   -0.761022  
C  0.199682   1.39574   -0.22522    1.21962    -1.26357    -0.0624869 
C -1.01861    2.1223    -0.432933  -0.641418   -0.0641183   0.142978  
C -2.23983    1.506     -0.739548   0.377738   -0.330937   -0.0359565 
C -3.38055    2.24514   -0.885135  -0.581018    0.468586   -0.0462211 
C -3.35821    3.63247   -0.729518   0.807726   -0.271591    0.112453  
N -4.55786    4.38968   -0.88875   -0.417465    0.47584    -0.265549  
O -5.4622     4.18936   -0.107179   0.0202899  -0.17553    -0.00531841
O -4.60076    5.19329   -1.8021     0.175252   -0.145242    0.254097  
C -2.15088    4.26976   -0.430119  -0.415333    0.0175552  -0.219454  
C -1.01156    3.50856   -0.291122   0.336371    0.292879    0.112362  
C  1.85921   -1.15788    1.26037    0.0720666  -0.319472    0.3127    
C  3.02711   -1.83796    1.52839    0.206791   -0.224656   -0.028926  
H  6.40321   -3.17689   -0.800306   0.473465    0.186959   -0.48952   
H  4.92966   -4.12215   -0.998521  -0.0266771   0.214836    0.455377  
H  6.14971   -4.59233    0.189695  -0.125871    0.00892171  0.168524  
H  6.76224   -3.11853    1.94122   -0.243001    0.2352     -0.222645  
H  5.99828   -1.51138    2.10396   -0.193966   -0.281979   -0.315299  
H  5.24294   -2.97487    2.7814    -0.0310066   0.0699095   0.485137  
H  4.1117    -2.20689   -1.65877   -0.0299961  -0.0243461   0.0423551 
H  2.08296   -0.985053  -2.08357   -0.122205    0.038022   -0.235822  
H -0.537434  -0.56879   -0.288457  -0.778057    0.11549    -0.00235203
H  1.08934    2.01237   -0.137431  -0.00281117 -0.0959649   0.0743219 
H -2.28754    0.432599  -0.887107   0.0218535   0.200238    0.0470375 
H -4.31366    1.77308   -1.15094   -0.0562611  -0.0591637   0.055542  
H -2.11816    5.3463    -0.310288  -0.0336568  -0.151076   -0.0313304 
H -0.0715642  3.99876   -0.0546866 -0.167282   -0.03364    -0.02391   
H  1.23624   -0.885855   2.1028    -0.0523025   0.132545   -0.118772  
H  3.27597   -2.07979    2.55628   -0.0327604   0.140039   -0.191612  
36
Energy=-234.152620346 Properties=species:S:1:pos:R:3:forces:R:3
C  3.62809   3.96173   -3.31083     0.204041     0.0931158   -0.159979  
N  2.63395   4.12512   -2.2896     -0.133186     0.131769     0.160845  
C  2.17907   5.46014   -1.97275     0.0504769    0.00687794   0.111585  
C  2.18489   3.06265   -1.56556    -0.000148391 -0.25669      0.0482116 
C  2.9145    1.86238   -1.49289    -0.269306    -0.0735919    0.0612598 
C  2.42594   0.767545  -0.82386    -0.249357     0.221655     0.134626  
C  1.20249   0.814574  -0.139365   -0.164995    -0.143228     0.00809442
C  0.64905  -0.31352    0.577977   -0.171599     0.498955    -0.0284578 
C  1.11889  -1.57432    0.598995    0.0183836    0.107843    -0.182192  
C  0.541089 -2.68065    1.30095    -0.167549    -0.236564     0.194609  
C -0.570042 -2.56385    2.15444     0.147122     0.306795    -0.173491  
C -1.0936   -3.64461    2.81153     0.0132715    0.257991    -0.0219839 
C -0.526136 -4.88832    2.6209      0.279765    -0.623207    -0.182963  
N -1.09856  -6.03726    3.24815     0.0183896    0.337648     0.214846  
O -2.10215  -5.85778    3.91913     0.111662    -0.268028    -0.0877102 
O -0.54303  -7.10717    3.09096    -0.147351    -0.104226     0.0472008 
C  0.586728 -5.04705    1.79238    -0.103634    -0.286351     0.0156076 
C  1.10585  -3.95788    1.14242     0.221891    -0.021502    -0.119668  
C  0.483541  2.02764   -0.182244    0.544312    -0.52156      0.0200505 
C  0.962369  3.11019   -0.875092   -0.194748     0.0963417    0.0948108 
H  3.44092   4.65443   -4.1307     -0.0884496    0.140407     0.0134468 
H  3.58492   2.95852   -3.73256    -0.0299924   -0.0147154    0.0820129 
H  4.64577   4.14751   -2.9445     -0.00503508  -0.029483     0.0504229 
H  1.227     5.70077   -2.46584     0.135529    -0.00236212   0.0160638 
H  2.04824   5.56459   -0.884854    0.0103502   -0.0353626   -0.301364  
H  2.93656   6.18097   -2.28654    -0.0888739   -0.0538753   -0.034882  
H  3.88149   1.76548   -1.94229     0.21815      0.133098    -0.209898  
H  3.02401  -0.123908  -0.815236    0.0531347   -0.180951     0.0845312 
H -0.257155 -0.0722837  1.13178     0.176817    -0.0750916   -0.076067  
H  1.98601  -1.82402    0.00859153  0.138263     0.0112324   -0.030836  
H -1.03129  -1.60174    2.29345    -0.00348676   0.0969617    0.0483356 
H -1.92237  -3.53872    3.48054    -0.292168    -0.000785687  0.135188  
H  1.00081  -6.0427     1.66712    -0.0465506    0.198767     0.0129032 
H  1.96409  -4.09445    0.489974   -0.150777     0.10604      0.121384  
H -0.453833  2.08415    0.343186   -0.136125     0.0889781    0.00830017
H  0.346416  3.99556   -0.894135    0.101775     0.0931      -0.0748429 
36
Energy=-233.306476862 Properties=species:S:1:pos:R:3:forces:R:3
C -0.477631 -4.96607   2.60327   -0.486542   -0.00307662  0.00610388 
N  0.417826 -3.87097   2.84284   -0.075739   -0.437859    0.601254   
C  1.20868  -3.89522   4.05275    0.485166    0.0233722  -0.251555   
C  0.470385 -2.79853   2.00507   -0.115369    0.200628   -0.315242   
C -0.587698 -2.49905   1.12813    0.429675    0.19535     0.0227597  
C -0.502879 -1.46192   0.232516   0.522434    0.760575   -0.317583   
C  0.620635 -0.623232  0.188895   2.19053     0.122848    0.461109   
C  0.990211  0.449755 -0.739865  -1.90388     0.249578   -0.540107   
C  1.91532   1.42666  -0.714509  -0.961107   -1.1596      1.59051    
C  1.99474   2.59224  -1.5498     0.125481    0.646936   -1.73062    
C  1.2481    3.77725  -1.42745    0.0443196  -0.932512    0.584462   
C  1.36734   4.80283  -2.32628    0.0248884  -0.0162651  -0.0303413  
C  2.25619   4.67918  -3.375      0.232867   -0.216004   -0.246976   
N  2.42455   5.76436  -4.28904    0.337615   -0.0352927  -0.200163   
O  3.30662   5.6415   -5.12361   -0.322583    0.271715    0.0619724  
O  1.71049   6.74018  -4.16289    0.124602   -0.131703   -0.118843   
C  3.00771   3.51404  -3.54168    0.201154    0.457543   -0.276548   
C  2.87777   2.49141  -2.6386     0.08499    -0.077072    0.0844292  
C  1.67004  -0.900351  1.09012   -0.7861     -0.442702    0.16895    
C  1.59269  -1.95455   1.96415    0.20892     0.0514803   0.2256     
H -1.44412  -4.57808   2.28325   -0.141781   -0.180662    0.000885785
H -0.653252 -5.5258    3.52086    0.127733   -0.0110948  -0.0130796  
H -0.124665 -5.65893   1.82883    0.148153    0.111344    0.0632494  
H  0.907052 -4.69763   4.74023   -0.0158812   0.278562   -0.402213   
H  2.26858  -4.03575   3.79121   -0.0665232  -0.11867     0.25388    
H  1.11739  -2.93424   4.56268   -0.00467196 -0.00252463  0.114146   
H -1.50078  -3.05814   1.13897   -0.126797   -0.188729   -0.0261398  
H -1.33858  -1.29172  -0.419475  -0.146495    0.166235   -0.249298   
H  0.224028  0.460136 -1.51378    0.194416    0.506911   -0.393624   
H  2.64157   1.44484   0.0823988  0.225291   -0.0602903   0.214799   
H  0.567463  3.89061  -0.601853  -0.123421   -0.11813     0.14324    
H  0.773219  5.68883  -2.23866   -0.115418    0.29254     0.0675868  
H  3.69762   3.45846  -4.37798   -0.137552   -0.0287746   0.137547   
H  3.4766    1.59419  -2.77022   -0.201891    0.128069    0.0845345  
H  2.53688  -0.262921  1.0756     0.0919446  -0.181598    0.10121    
H  2.44441  -2.12967   2.60255   -0.068424   -0.121128    0.124102   
36
Energy=-233.047583295 Properties=species:S:1:pos:R:3:forces:R:3
C  4.32266    3.07823    3.76367   0.200068   -0.0159926    0.238532   
N  2.96943    3.17949    3.29838  -0.18371     0.274105     0.303275   
C  2.16904    4.29407    3.75358   0.408269    0.380582    -0.223699   
C  2.40439    2.2019     2.53695  -0.124737   -0.480333    -0.228455   
C  2.94387    0.903836   2.48955  -0.4361      0.246549    -0.129138   
C  2.41769   -0.0599546  1.66542  -0.770243   -0.0488257   -0.405604   
C  1.28716    0.191917   0.874191  0.842173    1.54971     -0.571645   
C  0.768968  -0.709027  -0.147814 -0.656877   -1.35645     -0.128949   
C  0.895772  -0.781432  -1.48553   0.771664    1.60556     -0.0942114  
C  0.319561  -1.66481   -2.46687  -0.949229   -1.37578      0.859288   
C  0.509957  -1.70189   -3.85938   0.459168    0.84145      0.972388   
C -0.0921836 -2.64631   -4.64642  -0.156638   -0.244849     0.0406854  
C -0.897579  -3.59988   -4.05719  -0.137133    0.06488      0.628757   
N -1.49088   -4.62701   -4.8536   -0.124266   -0.603015    -0.642997   
O -0.740529  -5.49314   -5.27364  -0.365219    0.390326     0.141431   
O -2.68432   -4.56537   -5.07706   0.342032   -0.0659832    0.198249   
C -1.12451   -3.59172   -2.67931  -0.283674   -0.443827    -0.371378   
C -0.520284  -2.63931   -1.90082  -0.223091   -0.282715    -0.144656   
C  0.723189   1.48314    0.944361  0.487021   -0.816904    -0.000418084
C  1.26893    2.45125    1.74821  -0.0426593  -0.0379436    0.10871    
H  4.94243    3.83704    3.28708   0.0815616   0.279929    -0.0681385  
H  4.7464     2.1123     3.49245  -0.00338555  0.225195     0.132799   
H  4.41128    3.2106     4.84949  -0.158016   -0.067618    -0.0859218  
H  1.68628    4.10928    4.72325   0.124008   -0.0868287   -0.0980882  
H  2.80298    5.18962    3.84104  -0.137468   -0.242008     0.0330897  
H  1.40141    4.5027     3.00588   0.125888    0.170901     0.385155   
H  3.77211    0.617631   3.10481   0.164987   -0.0482683    0.125144   
H  2.88189   -1.02793    1.66434   0.0211762  -0.271873    -0.159507   
H  0.148842  -1.43946    0.369886 -0.0380853  -0.350157    -0.252005   
H  1.46716   -0.0272663 -2.00281   0.504934    0.474103     0.271147   
H  1.15204   -0.974739  -4.3249    0.10595     0.194941    -0.0141162  
H  0.0378844 -2.6476    -5.70883   0.143674   -0.000843246 -0.294326   
H -1.76209   -4.36125   -2.2553    0.0877385   0.161868    -0.00762746 
H -0.693283  -2.64959   -0.828022  0.0161126  -0.0379896   -0.391494   
H -0.148814   1.69216    0.349498 -0.0612518   0.102609    -0.0974918  
H  0.80764    3.42618    1.72908  -0.034644   -0.0844956   -0.028784   
36
Energy=-233.367520226 Properties=species:S:1:pos:R:3:forces:R:3
C  5.54967   3.28999   -1.84679    0.277684  -0.0997342 -0.326068 
N  5.2908    2.64702   -0.590639   0.167769   0.249659  -0.0123334
C  6.19909   2.8927     0.506911  -0.294235   0.240017   0.172461 
C  4.26632   1.76033   -0.45302   -0.405268  -0.326094  -0.0404577
C  3.68837   1.12699   -1.56797    0.136446   0.0738197  0.396271 
C  2.60804   0.290211  -1.43515   -0.340018  -0.30636    0.717791 
C  2.06655  -0.0110206 -0.17673    0.143119   1.83755    0.0466895
C  0.831282 -0.754516   0.0285087 -0.961751  -1.3117    -0.125231 
C -0.461798 -0.397357   0.134326   1.72469    1.29395    0.65581  
C -1.61476  -1.20111    0.440339  -0.569462  -1.67175   -0.38103  
C -2.39873  -1.20432    1.60742    0.841698   0.704417  -0.36236  
C -3.44906  -2.067      1.77034    0.0502507 -0.0180251 -0.024423 
C -3.75919  -2.9496     0.755455   0.0863239 -0.22688   -0.347763 
N -4.88431  -3.81908    0.895156  -0.138818  -0.118121  -0.348095 
O -5.21806  -4.44149   -0.100265  -0.0877044 -0.0132587  0.409091 
O -5.4491   -3.86287    1.97086    0.0576599 -0.0755076 -0.184063 
C -2.99848  -2.9892    -0.41496   -0.521493  -0.247537  -0.0475176
C -1.94635  -2.12414   -0.566376   0.0580617 -0.105113  -0.051171 
C  2.66494   0.596493   0.94715   -0.37646   -0.470734  -0.84835  
C  3.72657   1.45357    0.807196   0.257208   0.0389747  0.0591425
H  6.34099   2.75402   -2.36986    0.234536  -0.102217  -0.346592 
H  5.90651   4.30818   -1.69819   -0.12615    0.111382   0.156659 
H  4.67317   3.31557   -2.5067     0.123934   0.0341779  0.424915 
H  7.16172   3.30756    0.177211  -0.412812  -0.183886  -0.102821 
H  5.73428   3.59905    1.21159    0.247746   0.0392024  0.0112897
H  6.37704   1.95829    1.04269    0.115607   0.0176847 -0.0324579
H  4.07954   1.26235   -2.55544    0.183998   0.159691  -0.190072 
H  2.20355  -0.152946  -2.32535   -0.244318  -0.1545    -0.114983 
H  1.10256  -1.80642    0.105988  -0.517993  -0.306092   0.111213 
H -0.723897  0.648366   0.109915   0.234935   0.480979  -0.0776927
H -2.17678  -0.506206   2.39552    0.151572   0.125491   0.0990813
H -4.02135  -2.0793     2.67475   -0.210035   0.0458969  0.232875 
H -3.2778   -3.69613   -1.19       0.0783475  0.118615   0.130666 
H -1.36871  -2.15443   -1.48634   -0.0431076  0.0569902  0.257887 
H  2.26708   0.371321   1.92129   -0.0499893  0.0610642  0.138073 
H  4.1148    1.90882    1.70478    0.128027   0.0479387 -0.056433 
36
Energy=-233.334457263 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76677   1.28156   1.39658    0.310142   -0.0614525  0.342613 
N  5.48634   1.92835   1.41451    0.0385499  -0.107476   0.451545 
C  5.39701   3.26897   1.94814    0.00160591  0.12988   -0.481667 
C  4.36212   1.26545   1.02537   -0.273251   -0.316869  -0.130525 
C  4.31626  -0.139612  0.980994  -0.403568    0.325523  -0.179057 
C  3.20795  -0.805001  0.518545  -0.92085     0.0856629 -0.386923 
C  2.05384  -0.11466   0.119754  -0.768107    1.8601    -0.177853 
C  0.797119 -0.575071 -0.477561   0.0587969  -1.97057    0.310373 
C -0.47633  -0.160089 -0.34743    1.66694     1.07246    0.30348  
C -1.70161  -0.737468 -0.827318  -0.725664   -1.49332   -0.801511 
C -2.41206  -0.345974 -1.97566    0.76403     0.396992   0.536506 
C -3.52402  -1.02058  -2.40274   -0.151131    0.0882093  0.126223 
C -3.95351  -2.12608  -1.69665   -0.0293153  -0.218896   0.370692 
N -5.08316  -2.86704  -2.16174    0.020573   -0.403004   0.0410738
O -5.20973  -3.99849  -1.72192   -0.220974    0.288779  -0.17936  
O -5.82076  -2.34497  -2.97502    0.0793879  -0.120897   0.146883 
C -3.28528  -2.54151  -0.542963  -0.413351   -0.309356  -0.214701 
C -2.17553  -1.85666  -0.121474   0.188463    0.0745239  0.124821 
C  2.08437   1.29379   0.194433   0.561425   -0.510896   0.448484 
C  3.20374   1.95544   0.630874  -0.0143358   0.255701   0.028233 
H  7.29134   1.48579   2.32941    0.0966288  -0.0327701  0.200461 
H  7.39164   1.67128   0.594223   0.0596091   0.0544158 -0.267594 
H  6.69221   0.191961  1.28886    0.0510898   0.544916  -0.0468014
H  6.16074   3.47622   2.71053   -0.154027   -0.281049  -0.255882 
H  5.51218   3.99432   1.1283     0.0872496   0.106954   0.198362 
H  4.40708   3.41581   2.38441    0.139705   -0.0081153  0.101778 
H  5.13619  -0.738754  1.32037    0.138095   -0.11858    0.0571054
H  3.23889  -1.87786   0.49694   -0.148011   -0.288367  -0.0530312
H  1.00263  -1.51568  -0.986601  -0.526634   -0.124553  -0.247315 
H -0.682805  0.74447   0.202088   0.182658    0.391442   0.25145  
H -2.07291   0.502583 -2.54368    0.145965    0.143448  -0.0299682
H -4.07303  -0.696516 -3.26251   -0.115144    0.031643  -0.310594 
H -3.65379  -3.41774  -0.0186661  0.0800675   0.168047  -0.0618145
H -1.65534  -2.19587   0.770303  -0.0322102   0.1563    -0.200329 
H  1.20527   1.83966  -0.100788   0.0659101   0.142283  -0.0546262
H  3.17065   3.03365   0.631692   0.159681    0.048894   0.0394701
36
Energy=-233.37631793 Properties=species:S:1:pos:R:3:forces:R:3
C  0.256609   3.06698    4.71057   -0.159366     0.140234    0.2138   
N  0.270186   3.49092    3.34016   -0.124961     0.266173   -0.418147 
C  0.0414958  4.88466    3.03187   -0.0216704    0.124898    0.430198 
C  0.3962     2.59051    2.3262    -0.000481744 -0.490386   -0.250267 
C  0.129016   1.22336    2.52058    0.114792     0.283397   -0.13495  
C  0.327212   0.306112   1.51841    0.269643     0.225874   -0.538155 
C  0.754344   0.698898   0.241361   0.560156     0.28914     0.866809 
C  1.04792   -0.254408  -0.809941  -0.0119124   -0.734966   -0.91415  
C  1.72966   -1.41356   -0.760963  -0.814797     1.08256     1.51308  
C  1.96548   -2.39687   -1.78138    0.139443    -0.406952   -1.96066  
C  1.19192   -3.54759   -2.01407    0.101365     0.869842    0.836527 
C  1.43843   -4.38297   -3.07015    0.219189    -0.0727889  -0.241307 
C  2.4653    -4.08144   -3.94181    0.19342      0.532267    0.172662 
N  2.689     -4.91647   -5.07936    0.549875    -0.460666   -0.642745 
O  3.68289   -5.62454   -5.05782   -0.457168     0.31425    -0.0650212
O  1.89848   -4.84657   -6.00035    0.155925    -0.103344    0.379082 
C  3.2668    -2.95577   -3.74037    0.0788993   -0.609568   -0.568135 
C  3.01431   -2.12816   -2.67758   -0.08256      0.157237    0.299747 
C  0.991362   2.07393    0.0330976 -0.394121    -0.927666    0.0929418
C  0.818671   2.98329    1.04526    0.0203057    0.0395972  -0.0460062
H  0.536615   3.89509    5.36086   -0.0216679    0.142936   -0.081129 
H  0.987155   2.27675    4.87782   -0.000190256 -0.10129    -0.124048 
H -0.729887   2.71015    5.03289   -0.0188629   -0.0141916  -0.0133589
H -0.157535   5.05483    1.96468   -0.0176167   -0.19186     0.534147 
H -0.81161    5.26523    3.61404    0.105534    -0.108491   -0.140318 
H  0.92478    5.45472    3.3263     0.067261     0.2771     -0.0744227
H -0.252546   0.852807   3.44984   -0.0396292    0.0888083   0.340398 
H  0.11759   -0.72477    1.73241   -0.000702151 -0.274168   -0.129615 
H  0.613885   0.0700662 -1.75462    0.170105    -0.260127   -0.172402 
H  2.20339   -1.70832    0.16182   -0.0519896    0.103626    0.530903 
H  0.376728  -3.77975   -1.35128   -0.098249     0.0452615   0.166737 
H  0.860593  -5.27118   -3.22119   -0.262749    -0.204219   -0.0540376
H  4.06201   -2.75286   -4.45096   -0.0993283    0.0259301   0.172208 
H  3.63584   -1.24788   -2.53715   -0.198926    -0.153337    0.0429931
H  1.31278    2.39432   -0.942597   0.0897606    0.106594   -0.0885339
H  1.04944    4.01419    0.827025   0.0412739   -0.00169971  0.0651768
36
Energy=-233.426287557 Properties=species:S:1:pos:R:3:forces:R:3
C  3.61134   1.7319    -4.91745  -0.230455    0.296994    -0.24865  
N  3.24163   0.434944  -4.42794   0.378244   -0.0584473   -0.348867 
C  3.59662  -0.722212  -5.21846   0.270287   -0.13483      0.301621 
C  2.50349   0.294544  -3.29209  -0.28691     0.0549624    0.431655 
C  1.73365   1.35479   -2.78071   0.182428   -0.368796    -0.124547 
C  1.04897   1.23564   -1.59666  -0.115537   -0.691533     0.454956 
C  1.04445   0.0346075 -0.872034  1.69485     0.237491    -0.377659 
C  0.472623 -0.111387   0.458433 -1.08268    -0.128863     0.493025 
C  0.945618  0.116167   1.69751   0.324921   -0.264276    -1.44023  
C  0.236769 -0.0992908  2.92309  -0.558965   -0.0767913    0.763843 
C -1.01066  -0.743024   3.00196   0.460442    0.215504    -0.530486 
C -1.66374  -0.910328   4.19336  -0.0671647   0.132147     0.166569 
C -1.07634  -0.448507   5.3539    0.591983    0.198493    -0.0728223
N -1.72092  -0.675626   6.60857  -0.456878    0.27086      0.789934 
O -2.69586   0.0128524  6.86375   0.350097   -0.43878     -0.142175 
O -1.2435   -1.51516    7.34701  -0.117307    0.268919    -0.245769 
C  0.155466  0.208446   5.31936  -0.316916   -0.326857     0.579644 
C  0.799073  0.374571   4.12086   0.217784    0.049037    -0.351761 
C  1.78867  -1.04171   -1.39924  -0.600103    0.773063     0.315021 
C  2.49373  -0.909433  -2.56827   0.0313774  -0.079775    -0.250304 
H  2.78952   2.14334   -5.50257  -0.198061    0.335238    -0.214996 
H  4.46895   1.66586   -5.58549   0.103009   -0.126042     0.152806 
H  3.84077   2.44748   -4.11764   0.00445177 -0.357618    -0.0231516
H  3.87089  -0.46363   -6.25063  -0.173172    0.103622     0.424359 
H  4.44745  -1.23705   -4.74668   0.020635   -0.0468584   -0.24931  
H  2.75572  -1.41823   -5.23552  -0.00131329 -0.000152923 -0.120741 
H  1.64186   2.28464   -3.30355   0.150612    0.195129    -0.232186 
H  0.489711  2.08478   -1.25223  -0.150114    0.111918     0.249319 
H -0.542896 -0.484996   0.335008 -0.177994    0.0321523    0.426829 
H  1.96797   0.436      1.82137   0.134423    0.235952    -0.103183 
H -1.46681  -1.12402    2.10502  -0.0268065  -0.0251556   -0.0969658
H -2.62592  -1.37711    4.2375   -0.256746   -0.218207    -0.0143775
H  0.584343  0.553459   6.25504  -0.00498042 -0.0185081   -0.209368 
H  1.76317   0.875812   4.10662  -0.204979   -0.0764784   -0.0725869
H  1.79087  -1.97308   -0.860274  0.0915843  -0.117987     0.0573034
H  3.06782  -1.76137   -2.89729   0.0199506   0.0444719   -0.136745 
36
Energy=-233.650485284 Properties=species:S:1:pos:R:3:forces:R:3
C -1.5816    -3.84923   -3.37928  -0.120057  -0.43158   -0.116424   
N -0.310326  -3.18472   -3.36187   0.452037  -0.309842  -0.0829837  
C  0.610703  -3.42453   -4.45011  -0.197037   0.366866  -0.256141   
C  0.0680207 -2.42457   -2.2971   -0.0383339  0.0755997  0.310122   
C -0.547573  -2.5631    -1.04007   0.246693   0.297272  -0.0638424  
C -0.216676  -1.74608    0.012522  0.593686   0.453016   0.285707   
C  0.786587  -0.772748  -0.104346  0.665956   1.6926    -1.25083    
C  1.16539    0.290798   0.830115 -0.639718  -1.78352    1.26481    
C  1.84521    1.44819    0.734682  0.0537725 -0.872209  -0.554298   
C  2.25438    2.27811    1.82798  -0.133757   0.401152   0.440911   
C  2.28844    1.85357    3.16787  -0.219669  -0.276152  -0.415299   
C  2.65906    2.69368    4.18315   0.0572572 -0.100905  -0.0275032  
C  3.0249     3.99061    3.88435   0.154029   0.575876  -0.29925    
N  3.47271    4.86487    4.92182  -0.0684817 -0.176143   0.271558   
O  4.07312    4.35115    5.852    -0.161186   0.211708  -0.121873   
O  3.21432    6.04874    4.82323   0.172569  -0.0365146 -0.0307778  
C  2.99259    4.45753    2.56866   0.12492    0.270012   0.277695   
C  2.61597    3.60959    1.56001   0.0558556 -0.0148564 -0.268778   
C  1.42953   -0.653408  -1.3544   -0.505925  -0.57598    0.0355977  
C  1.07639   -1.45311   -2.41128   0.25142    0.1291    -0.0388316  
H -1.62721   -4.53805   -4.22219   0.119849  -0.0190575  0.00546159 
H -2.39312   -3.13549   -3.51399  -0.126593   0.179489   0.120426   
H -1.76853   -4.42855   -2.46614   0.0529621  0.0614334 -0.189627   
H  0.726207  -4.49144   -4.68642  -0.152695   0.193639   0.203132   
H  0.253827  -2.9013    -5.35034   0.108746  -0.170395  -0.0174971  
H  1.58569   -3.00843   -4.18912  -0.118074  -0.319803  -0.105928   
H -1.2829    -3.31922   -0.8557   -0.217937  -0.111175  -0.0876901  
H -0.731285  -1.89267    0.94319  -0.0726546  0.0988546  0.302675   
H  0.864618  -0.0721892  1.81188  -0.0603684  0.600452   0.355114   
H  2.18806    1.78038   -0.232239 -0.147759   0.192547  -0.180236   
H  2.02415    0.838554   3.4079   -0.0655837 -0.115466  -0.0229534  
H  2.6543     2.36737    5.20253   0.0926269 -0.117431   0.297653   
H  3.29099    5.48338    2.37615  -0.0880873 -0.175445  -0.000741513
H  2.60653    3.97922    0.538139 -0.032611  -0.137299   0.171034   
H  2.20669    0.0833104 -1.46027   0.0168845 -0.0380666 -0.153551   
H  1.58533   -1.28652   -3.34769  -0.0527361 -0.0177761 -0.0568447  
36
Energy=-233.13847117 Properties=species:S:1:pos:R:3:forces:R:3
C -3.80476   2.13572    1.96565  -0.294043    0.0611031 -0.397253  
N -2.43504   2.53758    2.11008  -0.55361     0.430524   0.455799  
C -2.14158   3.62865    3.01193   0.342936   -0.256625   0.307024  
C -1.44462   1.96977    1.36753   0.256777   -0.297065  -0.323647  
C -1.72377   1.28852    0.169102  0.321445    0.168476   0.289563  
C -0.7344    0.653512  -0.540033  0.873699    0.1173     0.00953563
C  0.605789  0.700795  -0.128649 -0.518618   -0.506504   1.76937   
C  1.69261  -0.0796475 -0.709484  0.73746    -0.280133  -1.42727   
C  2.37653  -1.17384   -0.327632 -0.686341    0.947556   1.70787   
C  3.52131  -1.81863   -0.915919  0.404452    0.0460979 -1.77014   
C  4.72272  -2.22787   -0.311082 -1.12874     0.468753   0.47775   
C  5.73073  -2.81311   -1.02896   0.0849672   0.0663068 -0.253063  
C  5.55962  -3.02259   -2.38248  -0.507611    0.0651052 -0.255346  
N  6.57897  -3.691     -3.12774   0.622509    0.0315511 -0.498648  
O  7.66962  -3.1465    -3.18805  -0.373426   -0.346861   0.154476  
O  6.28809  -4.73886   -3.67126   0.0387648   0.306559   0.107845  
C  4.38761  -2.61937   -3.02584   0.444161   -0.55571   -0.303685  
C  3.38621  -2.0305    -2.29876   0.0715627   0.100699  -0.13923   
C  0.894259  1.41154    1.05536  -0.336755   -0.481833  -0.760646  
C -0.101306  2.02101    1.77553  -0.0782401   0.262212   0.0752846 
H -4.02483   1.97764    0.910362 -0.229373   -0.0219744  0.0110395 
H -4.47367   2.923      2.31042   0.060775   -0.0178202  0.098548  
H -4.04739   1.20747    2.49845   0.161873    0.0611059  0.0734416 
H -3.0417    4.02632    3.50092   0.27797    -0.296877  -0.290231  
H -1.44357   3.2809     3.78872  -0.243855    0.218255   0.0698786 
H -1.65003   4.43197    2.45976   0.00722634  0.151534   0.0242888 
H -2.71276   1.25463   -0.239772 -0.227992   -0.0665435  0.00676646
H -1.01273   0.139436  -1.44043   0.0895102  -0.213477  -0.214794  
H  1.95469   0.414508  -1.64395   0.452623   -0.355871  -0.307635  
H  2.15152  -1.63165    0.622427 -0.407817    0.121209   0.470184  
H  4.85691  -2.08679    0.747129 -0.0476049   0.0954642  0.186588  
H  6.65204  -3.09509   -0.562801  0.228575   -0.125362   0.18877   
H  4.29177  -2.80539   -4.09106  -0.0411411   0.0494526  0.173343  
H  2.47306  -1.73206   -2.80672   0.199972   -0.0230788  0.192976  
H  1.91811   1.46432    1.38228   0.0903596  -0.0161171  0.119438  
H  0.184485  2.51929    2.68858  -0.0924448   0.0925871 -0.0281959 
36
Energy=-233.192474094 Properties=species:S:1:pos:R:3:forces:R:3
C  6.37216   0.798064   -2.67974    0.511708    0.119078   0.10224   
N  5.38229   1.59241    -2.01094   -0.310076    0.170925   0.503428  
C  5.59643   3.01413    -1.86039    0.369908   -0.0244352 -0.29914   
C  4.28881   1.01369    -1.44164   -0.271934   -0.374126   0.160535  
C  4.2642   -0.356438   -1.12474   -0.439444    0.328959   0.0608514 
C  3.13602  -0.953715   -0.619351  -0.957365    0.116303   0.29758   
C  1.97585  -0.21363    -0.3476    -0.999416    1.88166   -0.378121  
C  0.637539 -0.62617     0.0864418  0.605607   -1.79505    0.627409  
C -0.353112  0.00593136  0.74209    2.18432     0.377352  -0.126804  
C -1.50256  -0.572904    1.37947   -1.58246    -1.05607   -0.219112  
C -1.54869  -1.20759     2.63317    0.836184    0.51162   -0.616805  
C -2.69651  -1.77954     3.11205   -0.159129    0.108425   0.0111298 
C -3.84674  -1.71972     2.35142   -0.145558    0.150496  -0.309393  
N -5.06085  -2.26647     2.86952   -0.456683   -0.100652  -0.284433  
O -5.82885  -2.76107     2.06009    0.115238    0.142025   0.3413    
O -5.26438  -2.17788     4.06483    0.122773   -0.150848  -0.205792  
C -3.84204  -1.11072     1.09476   -0.577614   -0.230149   0.269457  
C -2.68657  -0.544812    0.622674   0.0986019   0.123584  -0.0337203 
C  2.00802   1.16757    -0.633105   0.808028   -0.413364   0.0196316 
C  3.12812   1.7548     -1.16392   -0.1544      0.124064   0.039404  
H  7.35873   1.23184    -2.51987    0.135317    0.0471542  0.099331  
H  6.20509   0.788352   -3.7559    -0.145918   -0.0590365 -0.231892  
H  6.40168  -0.237423   -2.31741   -0.0123728   0.464806  -0.17657   
H  4.77219   3.51049    -1.32964    0.517506   -0.329513  -0.222034  
H  6.53167   3.20014    -1.3106    -0.127307   -0.037247  -0.030677  
H  5.70114   3.45725    -2.85263   -0.0232059   0.225894  -0.0469275 
H  5.12737  -0.977198   -1.25132    0.131658   -0.12176   -0.0474881 
H  3.17571  -2.00583    -0.409742  -0.145103   -0.278659   0.10843   
H  0.573935 -1.70242    -0.0675947 -0.562718   -0.139228   0.254182  
H -0.264646  1.06226     0.939987   0.0977974   0.324984  -0.00247052
H -0.661979 -1.2415      3.24169    0.226497   -0.0137348 -0.0235308 
H -2.71253  -2.28443     4.0557    -0.0162704  -0.0749912  0.317777  
H -4.76868  -1.08242     0.529968   0.172971   -0.0185344  0.057821  
H -2.69687  -0.06217    -0.350916   0.102536   -0.104868   0.203063  
H  1.12922   1.75243    -0.424337   0.0547894   0.127976  -0.143588  
H  3.07333   2.80838    -1.38885   -0.00446166 -0.0230446 -0.0750722 
36
Energy=-232.900212691 Properties=species:S:1:pos:R:3:forces:R:3
C -4.8592    1.95762  -3.76934   0.334241   -1.18654    -0.101684 
N -4.61056   2.58082  -2.51611  -0.770734    1.30018    -0.935164 
C -5.44047   3.63965  -2.02364   0.514713    0.0207219   0.908399 
C -3.63644   2.06606  -1.70738   2.40902    -0.141288    1.37903  
C -3.87092   1.03117  -0.805964 -1.60652     0.0585301  -0.0103655
C -2.89282   0.383179 -0.107272  0.498025   -0.0959095   0.614359 
C -1.54172   0.775323 -0.204369 -1.0814     -0.234095    0.147358 
C -0.457866  0.091407  0.445928  0.830616    0.0273142   0.541518 
C -0.418208 -1.17029   0.944907  1.17805     0.969495   -0.348791 
C  0.772216 -1.79357   1.52417  -0.210129    0.714884    0.0512469
C  1.98579  -1.12423   1.78633  -0.412775    0.320594   -0.522082 
C  3.03875  -1.74058   2.40548  -0.447144    0.15537     0.131259 
C  2.9013   -3.04164   2.83717  -0.158326   -0.360938    0.115285 
N  3.99434  -3.69926   3.4673   -0.0535474  -0.948732   -0.34037  
O  5.04365  -3.11582   3.60384   0.207749    0.465675    0.170355 
O  3.83312  -4.87658   3.74431   0.0134187   0.075108    0.250875 
C  1.7256   -3.73469   2.59159   0.0325818   0.0907235  -0.352601 
C  0.69118  -3.12106   1.91714   0.46819    -0.438393    0.483178 
C -1.32036   1.93035  -0.945737  0.443602   -0.00409538 -0.128332 
C -2.30956   2.57433  -1.63991  -1.04569    -0.245855   -1.39191  
H -3.92807   1.49629  -4.09246   0.358343    0.469958   -0.604431 
H -5.37886   2.48569  -4.57474   0.494301    0.473467    0.523599 
H -5.43605   1.09469  -3.53724  -1.32716    -1.26387    -0.21212  
H -4.7836    4.50621  -2.00323  -0.356337    0.846248    0.0483766
H -6.34142   3.82923  -2.61155   0.331513   -0.249112    0.117463 
H -5.67904   3.4074   -0.965286 -0.377168    0.216686   -0.38939  
H -4.93542   0.800858 -0.640562  0.567684   -0.343839   -0.124373 
H -3.18023  -0.365162  0.61871   0.0805975  -0.164749   -0.159322 
H  0.437656  0.739563  0.547481 -0.499648   -0.608948   -0.145927 
H -1.25146  -1.81974   0.870745 -0.663153   -0.341731   -0.116982 
H  2.11121  -0.111064  1.43957  -0.0325304   0.0827068   0.0965822
H  3.93915  -1.24443   2.6555    0.66614     0.524935   -0.0694885
H  1.6527   -4.76172   2.86995  -0.0240918  -0.405885    0.220445 
H -0.163973 -3.72469   1.73135  -0.656642   -0.085279   -0.192058 
H -0.316994  2.30086  -1.04246   0.302526    0.150611    0.0905025
H -2.04693   3.36922  -2.32812  -0.00831833  0.156046    0.255561 
36
Energy=-231.686236387 Properties=species:S:1:pos:R:3:forces:R:3
C -3.46205  -5.18513   -0.435449    1.29621   -0.0230337  0.393676 
N -3.60728  -4.07698   -1.31703    -1.59107   -1.01368   -0.301348 
C -4.5418   -4.11859   -2.40213     0.381267   0.948875  -0.468786 
C -3.00706  -2.88963   -1.00423     1.68408    2.28982   -0.0956104
C -3.5772   -1.95886   -0.139863   -1.38481   -0.580067  -0.216694 
C -2.93609  -0.845776   0.323569    0.836486   1.43127    0.150917 
C -1.6343   -0.517779  -0.108236    1.00676   -1.21786    0.380279 
C -0.515391  0.324295   0.451076   -1.13206    2.57604    0.397779 
C -0.483872  1.6071     0.00851342  0.335731   0.961509  -0.356832 
C  0.300825  2.84176    0.348983    0.10333   -1.62209    1.5533   
C -0.13894   4.17697    0.464423   -0.573311  -0.973139  -0.941519 
C  0.576607  5.12336    1.14582     0.0347212 -0.327459   0.262366 
C  1.74002   4.75868    1.7873      0.43156   -0.578756   0.170304 
N  2.51677   5.7206     2.4917      0.718551   0.536434  -0.41988  
O  1.95107   6.62769    3.05496    -0.399177   0.148131   0.262389 
O  3.72983   5.63926    2.3883     -0.219515  -0.312107   0.21481  
C  2.20788   3.45687    1.69102     0.195877   0.164755  -0.534768 
C  1.50725   2.52475    0.954996    0.838233   0.785496   0.707415 
C -1.13208  -1.32949   -1.11898     0.087601  -0.228651  -0.0974303
C -1.78526  -2.44172   -1.57876    -0.758034  -1.71731    0.277456 
H -2.52586  -5.65009   -0.738096    0.0580083 -1.19057   -0.191482 
H -4.25789  -5.91024   -0.239387   -0.0779686  0.460155  -0.731473 
H -3.18054  -4.7679     0.501537   -0.0663396  0.359291   1.40108  
H -3.91487  -4.24682   -3.28154    -0.395997  -0.315927  -0.82607  
H -5.29856  -4.90283   -2.32747     0.262225   0.217221   0.160006 
H -4.99817  -3.11129   -2.49187    -0.235168  -0.542139  -0.0247422
H -4.63353  -2.15072    0.106982    0.591468   0.182501   0.345471 
H -3.48513  -0.147707   0.940762    0.158541  -0.0823186  0.306936 
H  0.132022  0.0324566  1.30434    -0.774501  -0.173048  -0.769241 
H -1.08396   1.92573   -0.803866   -1.2593    -0.436658  -0.704556 
H -1.03953   4.4783    -0.0460825  -0.21519   -0.0591409  0.0527979
H  0.242234  6.11727    1.28629    -0.392696   0.735521  -0.180735 
H  3.14312   3.20007    2.13484     0.377668  -0.0781144  0.31258  
H  1.94489   1.55782    0.894111   -0.0589524 -0.627772  -0.13105  
H -0.154592 -1.12314   -1.51308     0.241007   0.107857  -0.14002  
H -1.27204  -3.12293   -2.24736    -0.105237   0.194963  -0.217333 
36
Energy=-231.714191355 Properties=species:S:1:pos:R:3:forces:R:3
C -2.76708   -0.655127  -5.24679   0.120326   1.23344   -1.53975    
N -3.29478    0.403374  -4.44377   0.343912   0.434319   0.510334   
C -4.32387    1.33996   -4.79621  -0.550166  -1.50702   -1.36106    
C -2.91655    0.383741  -3.13058   1.1638     0.906081   2.79735    
C -3.52535   -0.431938  -2.18055  -1.30756   -0.224023  -0.726637   
C -3.06807   -0.600625  -0.904936  0.163859   0.248108   1.00467    
C -1.95031    0.114441  -0.42747   1.67174   -1.85348    0.226826   
C -1.03826   -0.468292   0.67187  -1.83279    1.82634    0.734577   
C -0.0414881  0.22851    1.27464   0.479244  -1.8637    -0.730212   
C  0.660095  -0.134963   2.54155  -0.680256   0.0585594  0.0204748  
C  1.98903   -0.433249   2.90824  -0.605052   0.0708394 -1.45235    
C  2.37385   -0.556959   4.21536  -0.225731   0.49745    0.145337   
C  1.45239   -0.334046   5.21499  -0.81158    0.222254   0.0434783  
N  1.80887   -0.470102   6.58594   0.169869  -0.964682   0.598053   
O  2.86594   -0.0187835  6.95877   0.300138   0.347712  -0.0672971  
O  1.07578   -1.14659    7.28863  -0.145974   0.44386   -0.223982   
C  0.134743  -0.0452328  4.89362   0.107579  -0.465757  -0.000668832
C -0.254216   0.0219582  3.57239   0.251021  -0.119726   1.21372    
C -1.4554     1.07627   -1.30077   0.379867   0.0554138  0.195394   
C -1.92392    1.23922   -2.57711  -0.339728  -0.575931  -1.41128    
H -3.12326   -0.41607   -6.2469   -0.439797  -0.712564  -0.306919   
H -2.78551   -1.72749   -5.02936  -0.852807   0.360684   0.513689   
H -1.74579   -0.369461  -5.32823   1.6996    -0.400223  -0.0812576  
H -5.22698    0.85161   -4.43741  -0.973248   0.649253   0.104794   
H -4.24388    2.3644    -4.42551   0.425469  -0.421144   0.0346694  
H -4.37217    1.30409   -5.90407  -0.091709   0.527871   0.455101   
H -4.46448   -0.901028  -2.51456   0.580764  -0.20181    0.321472   
H -3.64673   -1.20542   -0.22007   0.207238  -0.282033  -0.0118194  
H -1.49518   -1.32717    1.2066    0.525109   0.486153  -0.554916   
H  0.422361   1.0527     0.798039  0.13272    0.736033  -0.467353   
H  2.71567   -0.625248   2.13519   0.0658414  0.0877462 -0.136822   
H  3.3736    -0.731685   4.5143    0.796446  -0.313124  -0.0494535  
H -0.585679   0.0598662  5.67306  -0.27038    0.133146   0.381976   
H -1.28658    0.209869   3.40186  -0.477863   0.183959  -0.392248   
H -0.618773   1.67535   -0.993303  0.201207   0.167778   0.0673237  
H -1.39152    1.88949   -3.26135  -0.181103   0.228216   0.144793   
36
Energy=-231.638588052 Properties=species:S:1:pos:R:3:forces:R:3
C  2.87027   3.20524  -1.79886    0.436153    1.77789    -0.402136 
N  1.59717   3.31179  -2.44089   -0.431183   -0.424432   -0.502927 
C  1.32005   3.94027  -3.69989    0.450526    0.821775    0.74757  
C  0.624836  2.49602  -1.93393   -2.84163    -1.17368     1.30565  
C  0.512625  1.1509   -2.27538    0.898903    0.126621   -1.32394  
C -0.3357    0.270861 -1.66659   -0.632117   -0.0842873   0.0173077
C -1.23229   0.693295 -0.663419   2.25555    -0.647699   -0.613227 
C -1.9187   -0.378382  0.0523877 -2.26697    -0.712962    1.31668  
C -1.60668  -1.26856   1.02843    0.412984    0.929634   -0.235819 
C -2.37083  -2.22603   1.88025   -1.76898     0.921161   -1.04212  
C -2.78387  -1.98305   3.20685    1.07332     0.513555   -0.5257   
C -3.76573  -2.72007   3.81077    0.106293   -0.1338     -0.33401  
C -4.41419  -3.69992   3.09145    0.494491   -0.210562   -0.0147113
N -5.40447  -4.48958   3.7405    -1.06513    -0.775001   -0.827235 
O -5.15007  -5.09766   4.75322    0.36374     0.432268    0.258071 
O -6.46269  -4.58563   3.14069   -0.00706611  0.069977    0.118239 
C -4.03143  -3.97245   1.7868     0.114243   -0.287856    0.446449 
C -3.00264  -3.26067   1.20678   -0.600615   -0.352377    0.297485 
C -1.26893   2.06705  -0.453268  -0.51486    -0.553329    0.714704 
C -0.415574  2.94114  -1.07201    1.78314     0.357974   -0.334342 
H  3.49727   3.89896  -2.3555     0.709022   -0.454627   -0.285495 
H  3.39526   2.2899   -1.50885   -0.546847   -0.300498   -0.813747 
H  2.70009   3.76386  -0.909891   0.213301    0.257008    1.70804  
H  2.07694   4.72086  -3.72486    0.07066     0.235018   -0.74936  
H  1.36791   3.30248  -4.58546   -0.0674699  -0.0676002  -0.0379317
H  0.343009  4.45939  -3.61696    0.336299   -0.483242   -0.234761 
H  1.12754   0.84461  -3.13657   -0.11167    -0.224772    0.62529  
H -0.397452 -0.740036 -2.04599    0.156643   -0.10754     0.258561 
H -2.97275  -0.297565 -0.286492   0.130885   -0.508071    0.602174 
H -0.613204 -1.37829   1.37851    1.3747      0.620808   -0.046976 
H -2.27356  -1.22964   3.78515   -0.0411964   0.257561   -0.0727381
H -4.12467  -2.52387   4.78651    0.0744174   0.253978    0.820332 
H -4.49343  -4.77686   1.26042   -0.296199   -0.296802   -0.250479 
H -2.73859  -3.5494    0.218305   0.291618    0.157529   -0.596099 
H -1.94656   2.46215   0.280288  -0.288143    0.0746967   0.196519 
H -0.382458  3.97427  -0.746405  -0.266827   -0.00832077 -0.189327 
36
Energy=-231.877310009 Properties=species:S:1:pos:R:3:forces:R:3
C -0.939679   -5.63006  -0.681309   0.999336   0.573796  -0.0605499 
N -2.08442    -4.81212  -0.475752  -1.34955   -0.956294  -0.113269  
C -3.38402    -5.37019  -0.24443   -0.3439     0.524104  -0.844489  
C -1.92398    -3.46508  -0.309431   0.127538   2.87437   -0.420737  
C -1.64134    -2.88391   0.923811  -0.54856   -1.23845    0.739967  
C -1.31146    -1.57025   1.09764   -0.0415735  1.69458   -0.0101576 
C -1.29932    -0.668894  0.0131657  0.923967  -0.758168  -1.03744   
C -0.675152    0.668403 -0.249761  -0.928078   1.37651    2.43497   
C -1.37057     1.73458   0.221504   1.17959   -0.343385  -2.3487    
C -0.921176    3.14683   0.118124   0.223101   0.19175    0.443135  
C -1.17963     4.20734  -0.775193  -0.350402  -1.45753   -0.142546  
C -0.707383    5.47319  -0.559385  -0.0379026 -0.0428689  0.373094  
C  0.00112707  5.74307   0.590919   0.765376  -0.498804   0.693374  
N  0.579712    7.02346   0.826559  -1.07558    1.0488    -0.685086  
O  0.710393    7.42418   1.95901    0.379371  -0.347333   0.414353  
O  0.760952    7.71562  -0.161824   0.321655  -0.131569   0.0201172 
C  0.280895    4.72483   1.4897     0.11095   -0.0168873 -0.243107  
C -0.152439    3.44091   1.23427    0.306808   1.05911    0.294867  
C -1.77058    -1.19112  -1.18596    0.0427011 -0.221221  -0.20748   
C -2.102      -2.50979  -1.34829    0.538138  -1.81226   -0.00449693
H -0.378509   -5.16689  -1.4905     0.0697731 -0.477676  -0.819418  
H -1.01415    -6.71757  -0.778003  -0.708225   0.554269  -0.226205  
H -0.296647   -5.43206   0.14245    1.0346    -0.318621   1.3321    
H -3.61431    -5.84268  -1.19656   -0.683852  -0.686852   0.0262434 
H -3.44835    -6.07884   0.584413   0.0182467  0.0797223  0.054274  
H -4.1057     -4.53516  -0.130988   0.364355  -0.560875   0.238851  
H -1.7638     -3.55829   1.78624    0.467528   0.476022  -0.225912  
H -1.17232    -1.19698   2.10312    0.351433   0.025028  -0.00738698
H  0.349591    0.826004 -0.646548  -0.982155  -0.57275    0.191918  
H -2.3514      1.62757   0.60637   -0.651384  -0.230054   0.373767  
H -1.71943     4.00548  -1.68643   -0.190477  -0.0599472 -0.0131572 
H -0.929641    6.29327  -1.18983   -0.135788   0.409399  -0.734617  
H  0.886556    4.92888   2.34359    0.208105   0.1657     0.412432  
H  0.131045    2.70527   1.94746   -0.0516227 -0.623329   0.245537  
H -1.81165    -0.553699 -2.04932   -0.0690731  0.213706  -0.203126  
H -2.3047     -2.8899   -2.34273   -0.284453   0.0880013  0.0588807 
36
Energy=-231.81609296 Properties=species:S:1:pos:R:3:forces:R:3
C  0.505572  4.84971   2.04307    0.879611     0.0279498 -0.668072  
N -0.598301  4.81509   1.14686   -0.682716     0.0282959  0.291981  
C -1.2612    5.97718   0.632952  -0.710348    -0.352671   0.685375  
C -0.9563    3.59601   0.643266  -1.65955     -2.58369   -0.516391  
C -0.391522  3.05918  -0.510581   0.495724     1.48247   -0.659952  
C -0.60093   1.78241  -0.947319  -0.691566    -0.306495  -0.448126  
C -1.48461   0.914044 -0.273718   2.29761     -0.200703   0.486898  
C -1.27072  -0.535118 -0.598668  -2.08017     -0.997395  -0.400769  
C -1.0435   -1.65779   0.129624  -0.73078      1.13826    0.133668  
C -1.27847  -3.1066   -0.097674  -0.513523     0.446904  -1.99289   
C -2.53865  -3.72406   0.0443613  0.303306     0.881582   0.603626  
C -2.80382  -4.96488  -0.467518   0.223276     0.219355  -0.100351  
C -1.83122  -5.61914  -1.1914     0.317369     0.0267593 -0.123639  
N -2.09036  -6.91719  -1.71311    0.869179    -0.579616  -0.0731908 
O -3.13257  -7.47011  -1.45198   -0.46568      0.132792   0.00861771
O -1.17648  -7.44795  -2.32298   -0.194103     0.0389025 -0.167665  
C -0.577681 -5.04695  -1.34676   -0.000892128 -0.180344   0.484735  
C -0.304068 -3.82051  -0.778913  -0.0695074   -0.616491  -0.270754  
C -2.20363   1.50009   0.761784   0.0343807   -1.08918    0.149012  
C -1.98783   2.78292   1.18945    1.19487      1.14321    0.538827  
H  0.959008  3.86109   2.07859   -0.424263    -0.259626   0.576107  
H  0.422548  5.31964   3.02788   -0.64403     -0.276575  -0.0404807 
H  1.24673   5.38666   1.50118    1.34022      1.16274   -0.204459  
H -1.67621   6.43107   1.52993   -0.21398      0.938031  -0.0669848 
H -0.625001  6.67524   0.0840773  0.052213    -0.0678464 -0.0461651 
H -2.12782   5.64325   0.0259734  0.677541     0.26599    0.111632  
H  0.206263  3.77132  -1.10141    0.0760564   -0.627046   0.244471  
H -0.169185  1.47744  -1.89086    0.262212    -0.182588   0.171856  
H -1.64976  -0.634009 -1.63738    0.408443    -0.553734   0.413309  
H -0.680017 -1.60725   1.12306    0.275492     0.827576   1.11294   
H -3.30284  -3.22915   0.621909  -0.0877745    0.212772  -0.0935483 
H -3.75482  -5.42561  -0.415224  -0.757195    -0.222251   0.317049  
H  0.189256 -5.58986  -1.85137    0.266952    -0.21691   -0.321881  
H  0.688285 -3.46128  -0.906801   0.443575     0.547174  -0.0139752 
H -2.91298   0.903283  1.30402   -0.251036    -0.23374    0.0994088 
H -2.46064   3.12724   2.10179   -0.240914     0.0261437 -0.220226  
36
Energy=-231.923024041 Properties=species:S:1:pos:R:3:forces:R:3
C -6.41424   -0.569991   1.7894    -1.81516    0.906592  -0.186738 
N -6.10842   -0.441032   0.400964   0.46757   -0.557245   0.646336 
C -7.03771   -0.231281  -0.669007   0.646759  -0.154269  -0.333774 
C -4.76852   -0.366892   0.14195    2.82585   -0.659306  -1.40907  
C -4.05645    0.828999   0.178419  -1.15404    0.911078  -0.0495855
C -2.69661    0.917621   0.0904899  1.06764    0.0547013 -0.54775  
C -1.90031   -0.227641  -0.116793  -0.461719  -0.124481   0.135472 
C -0.461926  -0.36739   -0.144892   1.39335    0.922107  -0.0898768
C  0.38181    0.69289   -0.224583   0.979088   0.773847  -1.2103   
C  1.86474    0.796656  -0.454351  -0.956432  -1.48447    1.33626  
C  2.75213    1.88004   -0.622647  -1.64383    0.0231373 -0.270178 
C  4.1059     1.74177   -0.480645   0.0549082 -0.371555   0.354302 
C  4.62524    0.520494  -0.110785  -0.523186  -0.864559   0.0399406
N  6.02739    0.313493   0.0215844  1.22889    0.560821  -0.725824 
O  6.59428    0.790917   0.97594   -0.092395  -0.0235661  0.408218 
O  6.60451   -0.220715  -0.911364  -0.477509  -0.177338   0.377408 
C  3.78501   -0.569767   0.0572652  0.0530924  0.0263461 -0.532982 
C  2.42768   -0.431918  -0.143026   1.62198   -0.306773   0.111815 
C -2.61131   -1.39885   -0.352278  -0.0897684 -0.381938   0.293488 
C -3.9757    -1.47569   -0.264855  -1.33599    0.1151     1.11493  
H -6.43578    0.425079   2.22939    0.718003   0.296421   0.803327 
H -5.97422   -1.32254    2.45093    0.547311   0.205074  -0.743298 
H -7.45509   -0.77928    1.72534   -1.33003   -0.713135   0.527341 
H -7.03853   -1.17664   -1.20671   -0.685195  -0.205202  -0.567946 
H -8.04373    0.0556611 -0.354547   0.340058  -0.0217249  0.0492383
H -6.59123    0.515624  -1.35731   -0.505046  -0.0684169  0.32207  
H -4.68346    1.73368    0.22306    0.565385  -0.242427   0.321585 
H -2.23933    1.89733    0.0633959  0.0662966 -0.0195595  0.286586 
H -0.0377823 -1.39297   -0.119146  -0.6794     0.762529  -0.17181  
H  0.0179143  1.68703   -0.253747  -1.01106    0.719466   0.068162 
H  2.35951    2.83685   -0.927334  -0.110183   0.151615   0.108535 
H  4.78493    2.54979   -0.554154   0.270012   0.768966  -0.294621 
H  4.20235   -1.52612    0.278167   0.201824  -0.407754   0.203495 
H  1.85043   -1.31791   -0.0336213 -0.348734  -0.237331   0.105221 
H -2.06897   -2.30627   -0.541601   0.161674  -0.225748  -0.16695  
H -4.45804   -2.44564   -0.296795   0.0099922  0.0489919 -0.313031 
36
Energy=-231.890728918 Properties=species:S:1:pos:R:3:forces:R:3
C -6.13252  -0.523337  -2.47332   -1.90587    0.13244    0.562341 
N -5.81894   0.597167  -1.648      1.05547    0.0997273 -0.26523  
C -6.68467   1.67232   -1.26194    0.474979   0.339237  -0.990538 
C -4.59453   0.518004  -1.04594    3.07728    0.696154   0.987603 
C -4.39087  -0.126114   0.171497  -1.42715    0.211633   0.482008 
C -3.16297  -0.368745   0.717495   1.24625    0.0504566  0.540739 
C -1.98252   0.0904341  0.0975153  0.850494  -1.67862   -1.51865  
C -0.573585 -0.525342   0.151331  -0.467341   1.23122    2.36443  
C  0.480249  0.316325   0.304518  -0.255132  -0.719103   0.758451 
C  1.80038   0.0814163  0.910861  -0.172567  -1.59555   -0.465215 
C  1.96288  -0.687529   2.08211   -0.72143    0.267706  -0.23156  
C  3.19381  -1.08593    2.52715   -0.0457269 -0.0129041 -0.247078 
C  4.31319  -0.774985   1.78666    0.507481   0.949034  -0.531876 
N  5.61905  -1.09618    2.25738   -0.264673  -1.62968    0.290847 
O  6.57958  -0.954416   1.53808    0.115547   0.539217  -0.223372 
O  5.65942  -1.66304    3.33713    0.240346   0.315885   0.228024 
C  4.1941   -0.0147839  0.633059  -0.237906   0.363437   0.270541 
C  2.95409   0.428619   0.224108   0.589756  -0.0809144  0.0715355
C -2.18353   0.903576  -1.01203    0.135369   0.119522  -0.180788 
C -3.42007   1.14309   -1.54934   -1.42338   -0.580681  -0.658041 
H -6.32161  -1.38591   -1.83736    0.635911  -0.762295  -0.0191192
H -5.58405  -0.774967  -3.38625    0.555446   0.425352   0.542482 
H -7.12441  -0.271419  -2.76309   -1.20117    0.0499761 -1.00951  
H -7.00612   2.06952   -2.222     -0.784996   0.51571    0.0401034
H -7.53459   1.39225   -0.635436   0.043212  -0.0365788  0.0923224
H -6.06726   2.46452   -0.790555  -0.447555  -0.588485  -0.0216337
H -5.31492  -0.382279   0.713807   0.613248  -0.282375  -0.151572 
H -3.10947  -0.818603   1.69955    0.099496  -0.33395   -0.117437 
H -0.444797 -1.6004     0.396346  -0.356235   0.88872   -0.206305 
H  0.399889  1.34816    0.0798934 -0.548171   0.873908  -0.319776 
H  1.09632  -0.923881   2.67851   -0.151299  -0.113927  -0.103175 
H  3.33513  -1.70324    3.3747    -0.115407  -0.30117    0.787615 
H  5.07224   0.27736    0.102873   0.398511   0.0241038 -0.254302 
H  2.9435    1.03757   -0.647236  -0.356281   0.288887  -0.554245 
H -1.3287    1.30866   -1.52053    0.232334   0.0913296 -0.124007 
H -3.49715   1.64751   -2.50543    0.011165   0.242576   0.174389 
36
Energy=-231.593679315 Properties=species:S:1:pos:R:3:forces:R:3
C -4.97333   2.24678   3.26825  -0.156973    -0.285224   1.86049   
N -5.00785   0.83667   3.03834  -0.265212    -0.067361   0.0866053 
C -6.04433  -0.058241  3.46567  -0.981093     1.19913   -0.934975  
C -4.06878   0.352792  2.1712    2.44945     -1.73515   -1.12335   
C -4.21053   0.421297  0.787821 -1.58818      0.237743   0.0276714 
C -3.22597   0.102472 -0.103095  0.282371    -0.755258  -0.299401  
C -1.98058  -0.39751   0.330165 -0.183727     1.98047   -0.216335  
C -0.907955 -0.307343 -0.705808  1.09888     -1.84064    0.0327414 
C  0.288311  0.3251   -0.812573 -1.44048      0.629079  -0.878979  
C  1.33171   0.160283 -1.8738   -0.444486    -1.00195    0.539336  
C  2.12301   1.02859  -2.65445  -1.35971      0.442412   0.953189  
C  3.17775   0.579436 -3.40127  -0.0501817   -0.349035   0.326506  
C  3.51826  -0.754733 -3.35582  -0.70874     -0.0747554 -0.215947  
N  4.58365  -1.22087  -4.17671   1.0356      -1.28888    0.345852  
O  4.4629   -1.30105  -5.37633  -0.332637     0.513041   0.00459117
O  5.55594  -1.63231  -3.56499   9.57759e-05  0.180636  -0.0906354 
C  2.75993  -1.64023  -2.60501   0.1459       0.0409778 -0.455986  
C  1.66525  -1.18555  -1.90044   1.04117     -0.458901  -0.750158  
C -1.89731  -0.656783  1.69345   0.938774     0.118063  -0.419465  
C -2.89245  -0.336044  2.57772  -1.11845      1.24692    0.606459  
H -5.61538   2.3728    4.1378   -0.61044      0.59478   -0.216429  
H -5.09405   3.04226   2.52648  -0.50514     -0.721016  -0.465576  
H -4.01486   2.37439   3.71134   1.41507      0.841303   0.235273  
H -6.2176   -0.695877  2.60182  -0.291472    -0.627188   0.207356  
H -5.86176  -0.643457  4.36982   0.196808     0.176356  -0.0103011 
H -6.94505   0.582227  3.56296   0.142189    -0.613576   0.378339  
H -5.21955   0.699845  0.444508  0.63524      0.207663  -0.136123  
H -3.45286   0.125807 -1.16028   0.173355     0.294285  -0.0474173 
H -1.13063  -1.15743  -1.38415   0.390583     0.759865  -0.298971  
H  0.538992  1.14153  -0.186317 -0.0897656    0.626651   0.82921   
H  1.85719   2.07198  -2.71058   0.000253647  0.152669   0.146084  
H  3.81378   1.21862  -3.95472   0.151723     0.713624  -0.472503  
H  2.99053  -2.6813   -2.62879   0.185673    -0.45861    0.0519055 
H  1.10927  -1.92631  -1.3786   -0.383404    -0.168455   0.41992   
H -0.985037 -1.06141   2.0902    0.29624     -0.178416   0.0606493 
H -2.70406  -0.411063  3.64231  -0.0692656   -0.33124   -0.0796274 
36
Energy=-232.108469273 Properties=species:S:1:pos:R:3:forces:R:3
C -6.52685  -0.133842  1.35546   -2.19508    -0.837122    -0.0173889 
N -6.03879  -0.929433  0.271662   1.64808     0.262125    -1.01877   
C -6.76918  -1.58963  -0.772405  -1.14494    -0.0680567    1.51302   
C -4.68744  -0.838663  0.0884585  3.23728    -0.912031    -0.277432  
C -4.08807   0.202949 -0.614616  -1.18335     0.588215    -0.628122  
C -2.74044   0.415116 -0.674831   0.826471   -0.122272    -0.28971   
C -1.83152  -0.473602 -0.0643138 -0.84286     0.580062    -0.192507  
C -0.406877 -0.288763 -0.0189829  1.43096     0.178217    -0.135595  
C  0.303391  0.837153 -0.284065  -0.00169313 -1.47088     -1.48691   
C  1.78499   0.926172 -0.426927  -0.194215   -0.0378761    0.99834   
C  2.67869   1.19843  -1.48366   -1.54435    -0.325757    -0.140014  
C  4.01953   1.37519  -1.27658   -0.215118    0.31363      0.344343  
C  4.5153    1.33923   0.0083024 -0.16675    -0.00134654   0.596638  
N  5.90758   1.50567   0.249801   0.511343   -0.781555     0.311946  
O  6.58918   2.04501  -0.589616   0.025745    0.381097    -0.319848  
O  6.35893   0.986977  1.25781   -0.153309    0.304816     0.0253319 
C  3.66868   1.06756   1.07241    0.097821   -0.364687    -0.156502  
C  2.32839   0.835769  0.84577    1.33276     0.11833      0.309057  
C -2.40606  -1.62112   0.470286   0.249704   -0.123079     0.3136    
C -3.7591   -1.82527   0.522367  -1.42624     0.618755     0.680522  
H -7.53238   0.15867   1.05955   -0.19061     0.986674    -0.00709668
H -5.99046   0.655073  1.89162    0.372558   -0.184372    -1.14306   
H -6.74435  -0.899815  2.06062   -0.185449   -0.534401     1.85415   
H -7.77751  -1.2276   -0.585261  -0.49433    -0.152863    -0.660234  
H -6.45871  -1.40595  -1.80351    0.182296    0.124832     0.305629  
H -6.77951  -2.67242  -0.53072    0.0847318   0.174034    -0.540609  
H -4.78861   0.830503 -1.1882     0.51305     0.0989176    0.432001  
H -2.36657   1.21417  -1.30046    0.0535455   0.130359     0.192224  
H  0.137272 -1.21956   0.245399  -0.174594    0.707378    -0.241131  
H -0.17701   1.74498  -0.542235  -0.606331    0.618992    -0.231803  
H  2.30554   1.21358  -2.4951    -0.133139    0.101929    -0.088235  
H  4.69956   1.62816  -2.04662    0.343608   -0.000868899 -0.779427  
H  4.07237   0.975687  2.05535    0.224858    0.0855299    0.430541  
H  1.74759   0.596633  1.70347   -0.576257   -0.0646004    0.28962   
H -1.77018  -2.35403   0.930593   0.232927   -0.248769     0.0355721 
H -4.15088  -2.6576    1.09527    0.0608781  -0.143351    -0.278129  
36
Energy=-233.210087204 Properties=species:S:1:pos:R:3:forces:R:3
C -5.87651  -1.90359   -2.424      0.276561  -0.66127   -1.09876   
N -5.22711  -2.43182   -1.26916   -1.56036   -1.24173   -0.0561047 
C -5.75991  -3.55409   -0.547233  -0.296139  -0.215268  -0.0700117 
C -4.02841  -1.90716   -0.848536   1.38036    0.832163   0.0372486 
C -3.98266  -0.720517  -0.0916352  0.396359  -0.679534   0.0112361 
C -2.79392  -0.142463   0.270811   0.976141  -0.682085  -0.161521  
C -1.55246  -0.68823   -0.166045  -0.652685   0.073964   0.718489  
C -0.274056 -0.138636   0.210401  -0.186173   1.13038   -0.0454496 
C -0.125655  1.13699    0.64584    0.891858  -0.822849   0.110901  
C  1.13522   1.79257    0.971005  -0.993713  -0.259813  -0.171436  
C  2.34192   1.11484    1.06024    0.47142   -0.114693  -0.33923   
C  3.53476   1.78107    1.22494    0.0593635 -0.663474   0.106664  
C  3.52947   3.14449    1.37213   -0.819113   1.17321    0.25368   
N  4.75241   3.86753    1.50652    0.591221  -0.50941   -0.0338121 
O  5.77838   3.2232     1.31116   -0.31902    0.457767   0.115375  
O  4.72379   5.04546    1.80092   -0.0877878 -0.0986219 -0.0627365 
C  2.30625   3.83732    1.4133    -0.136218  -0.362381  -0.30051   
C  1.10916   3.17223    1.18643    1.4157     0.108952   0.300014  
C -1.60488  -1.8699    -0.892265   0.340579  -0.37176   -0.533477  
C -2.7992   -2.47792   -1.21529   -0.421497   0.587559  -0.313169  
H -5.17892  -1.97075   -3.27899   -0.161214  -0.0763907 -0.131943  
H -6.04136  -0.878752  -2.26419   -0.552964   1.65697    0.0614142 
H -6.83077  -2.37317   -2.75653    0.775773   0.0138153  0.781042  
H -6.64826  -4.03324   -1.01534    0.777521   0.473977   0.0178321 
H -4.97131  -4.27905   -0.403899   0.173667  -0.613563  -0.0399995 
H -6.05413  -3.23042    0.445472  -0.307213   0.0791151  0.483292  
H -4.87058  -0.328964   0.339437  -0.710353   0.275036  -0.0638501 
H -2.79805   0.653314   0.988451   0.0105653  0.352148  -0.0308869 
H  0.594544 -0.740626   0.0203977  0.0890309 -0.210088  -0.0284065 
H -0.988786  1.73801    0.785611  -0.516651   0.417331  -0.00763019
H  2.37888   0.0573954  0.910484  -0.0808845 -0.379244   0.0707466 
H  4.47155   1.25367    1.28288    0.0820744 -0.0969779 -0.103547  
H  2.32547   4.89596    1.56921    0.0122156  0.330174   0.0540427 
H  0.18899   3.70177    1.18784   -0.466145   0.312708  -0.0317899 
H -0.692351 -2.31402   -1.30854   -0.260405   0.248816   0.371586  
H -2.76811  -3.28998   -1.91589   -0.191881  -0.46493    0.130705  
36
Energy=-232.243381845 Properties=species:S:1:pos:R:3:forces:R:3
C -2.45918  -4.14166   -3.83748   -0.59385      0.0152417  -1.4882     
N -1.72483  -2.91889   -3.86766    0.539671    -0.946541   -1.03971    
C -1.21332  -2.34973   -5.08382   -0.000922617 -0.204995   -0.315792   
C -1.51875  -2.23031   -2.69614    0.0638097    0.629603    1.61457    
C -0.509935 -2.62035   -1.79433   -0.423968     0.756481   -0.317844   
C -0.340388 -1.99306   -0.587534  -0.65774      1.41632     0.830343   
C -1.22845  -0.960413  -0.169283   0.0238496    1.22127    -1.16831    
C -1.11218  -0.0214938  0.949227   1.16261      0.170627    1.26518    
C -1.26516   1.32245    1.04558    0.402906    -0.513083   -0.75579    
C -0.926918  2.33106    2.0834     0.0162558   -1.98773     0.605295   
C -1.92833   3.08665    2.67474   -0.214759    -0.175716   -2.29948e-05
C -1.73951   3.71847    3.88262   -0.192231     0.549357   -0.171324   
C -0.510975  3.65814    4.489      1.04771     -0.219676   -0.875396   
N -0.30852   4.28885    5.7532     0.302211    -0.225845    1.40977    
O -0.299145  3.53005    6.71761    0.0263811    0.554574   -0.60269    
O -0.15228   5.49136    5.82075   -0.174848    -0.467044   -0.280481   
C  0.554484  3.00505    3.84384   -0.493474     0.110858    0.146489   
C  0.346814  2.31734    2.65608   -0.587191     0.730094    0.78227    
C -2.20577  -0.566288  -1.0726    -0.824314    -0.100977   -0.555118   
C -2.34554  -1.16446   -2.30675   -0.142335    -0.873219    0.123444   
H -3.44042  -3.95012   -4.3093    -0.0737829   -0.290747   -0.110234   
H -2.66236  -4.396     -2.83896   -0.0902756   -0.414265    1.34033    
H -2.02789  -5.03007   -4.35365    0.226009     0.689106    0.206832   
H -1.24842  -3.02158   -5.96996   -0.254116     0.28496     0.829607   
H -1.75061  -1.43341   -5.28299   -0.330877     0.416683   -0.520797   
H -0.177136 -2.06422   -4.93686    0.459668    -0.00585089 -0.014665   
H  0.235097 -3.31426   -2.09591    0.204655    -0.676876   -0.227148   
H  0.539551 -2.19873   -0.0116094  0.0941663   -0.206743    0.403791   
H -0.751102 -0.577966   1.79357    0.304277     0.209726    0.860441   
H -1.57778   1.86855    0.191298  -0.543842     0.0965091  -1.07799    
H -2.9056    3.11869    2.24358   -0.347678    -0.0725483  -0.27872    
H -2.52191   4.29544    4.34526   -0.201838    -0.0508729   0.00669315 
H  1.51407   3.00548    4.31775    0.327659    -0.0244145   0.0961764  
H  1.14534   1.7994     2.18574    0.385749    -0.348365   -0.189877   
H -2.95808   0.182102  -0.794813   0.515716    -0.228177   -0.0234401  
H -3.22147  -0.923552  -2.87768    0.0447448    0.182282   -0.507674   
36
Energy=-232.757392033 Properties=species:S:1:pos:R:3:forces:R:3
C -6.24615   2.26064   -1.13746    -1.48409   -0.325209  -0.126683 
N -5.87035   1.47292   -0.00903634 -1.13476    0.815036   0.392543 
C -6.76921   1.19851    1.07785    -0.413249   0.193695  -0.0351364
C -4.61593   0.913156   0.0371184   1.54044   -0.592219  -0.308726 
C -3.49464   1.67794    0.412531   -0.242984  -0.745903   0.15209  
C -2.22705   1.15704    0.390479   -0.0157875 -1.27603   -0.117099 
C -1.9885   -0.165969  -0.0814224  -0.298687   0.772655   1.07704  
C -0.67932  -0.77023   -0.0590806   1.7286     0.875362  -0.225312 
C  0.443671 -0.0986336  0.296881   -0.432873  -0.0890474 -0.411312 
C  1.88658  -0.396687   0.21117    -0.719066  -1.27861   -0.426223 
C  2.49928  -1.05253    1.26847     0.0278274 -0.291405   0.101908 
C  3.73079  -1.65129    1.13164     0.0169862  0.0947748  0.563269 
C  4.40359  -1.54258   -0.0583818  -0.279429   0.288021  -0.654909 
N  5.65905  -2.20268   -0.218158    0.739165   0.445274  -0.834948 
O  6.44599  -1.62888   -0.964769   -0.153657  -0.454672   0.312389 
O  5.88738  -3.25213    0.348876   -0.31645    0.404254   0.0440463
C  3.85729  -0.773209  -1.10126    -0.0770659 -0.144391   0.399198 
C  2.58912  -0.22128   -0.983068    0.803576  -0.484838   0.675938 
C -3.10044  -0.920886  -0.428102   -0.0558069 -0.492162  -0.535028 
C -4.38015  -0.412879  -0.359472    0.042557   0.742933  -0.401701 
H -6.85078   1.62087   -1.80623    -0.201107   0.204932  -0.163328 
H -5.3831    2.51311   -1.68007     1.19218    0.502663  -0.630743 
H -6.84211   3.18535   -0.96017     0.442004  -0.564555   0.419179 
H -7.81443   1.54578    0.920406    0.811984  -0.285149  -0.262983 
H -6.75047   0.137525   1.28269    -0.320949  -0.499687   0.0549064
H -6.40015   1.68398    1.97501     0.0191909  0.316147   0.483357 
H -3.62601   2.63107    0.861783   -0.271626   0.726486  -0.0299591
H -1.42873   1.70739    0.846635    0.201254   0.261259  -0.172381 
H -0.599592 -1.75354   -0.482992    0.0326655 -0.312123   0.0186844
H  0.356431  0.89034    0.671136   -0.443233   0.850312   0.339174 
H  1.98135  -1.18508    2.19376    -0.311167   0.0641012  0.314242 
H  4.19968  -2.16943    1.95064    -0.0607754 -0.164656   0.100729 
H  4.41916  -0.669875  -2.00626     0.162009   0.0318921 -0.284    
H  2.1656    0.333922  -1.78276    -0.26746    0.199661  -0.463786 
H -2.98658  -1.92579   -0.852869    0.14407    0.358976   0.341226 
H -5.16787  -0.993441  -0.799567   -0.404288  -0.147773   0.294336 
36
Energy=-232.469264428 Properties=species:S:1:pos:R:3:forces:R:3
C -6.96284   0.253766  0.632022  -0.45011    0.797221   0.936466 
N -5.99186   0.958799 -0.139079  -1.12371    1.01633   -1.06796  
C -6.30966   2.13175  -0.906803  -0.0233472  0.229641   0.270458 
C -4.68518   0.532953 -0.156006   1.4627    -0.968103   0.315744 
C -4.28333  -0.539852 -0.974982   0.348814   0.771272   0.340317 
C -3.00237  -1.02668  -0.947693   1.52164    0.417784   0.691792 
C -2.04158  -0.505507 -0.0338013  0.318937   1.48391    0.0360358
C -0.592141 -0.709838  0.036357   0.192925  -1.06641   -0.721907 
C  0.4458    0.122015  0.3001    -0.102187   0.08786   -1.7744   
C  1.88172  -0.140014 -0.0402187 -1.77748   -1.03291    1.62842  
C  2.88851   0.745326 -0.395147  -0.349194   0.48267    0.300008 
C  4.21862   0.422151 -0.253027  -0.078945   0.353964  -0.506928 
C  4.56376  -0.829909  0.187249  -0.500576  -1.30756    0.246926 
N  5.93288  -1.18201   0.382161   0.493879   0.611507  -0.15354  
O  6.74559  -0.276678  0.221448  -0.189343  -0.547799   0.126195 
O  6.22207  -2.32241   0.683588  -0.121842   0.123928  -0.0208631
C  3.5608   -1.78545   0.430091  -0.203346   0.271346  -0.0221741
C  2.21923  -1.4394    0.344795   1.99134   -0.0896167 -0.412899 
C -2.43841   0.566268  0.753805  -0.644002   0.550151   0.75062  
C -3.71296   1.08787   0.691406  -0.538372  -0.633726   0.206474 
H -6.75155   0.433103  1.70223   -0.219551   0.0258117  0.0944518
H -6.82398  -0.775757  0.477687  -0.0504091 -1.62821   -0.256418 
H -8.03884   0.498198  0.476609   0.975313   0.147182  -0.351405 
H -6.30203   2.01787  -2.01353   -0.0740007 -0.288961   0.486964 
H -7.27206   2.49057  -0.570604  -0.368399   0.0792705 -0.201539 
H -5.59568   2.90968  -0.658083   0.323198   0.354337  -0.0943127
H -4.92848  -0.897949 -1.73858   -0.628433  -0.318066  -0.223242 
H -2.6911   -1.71913  -1.70393    0.123868  -0.445002  -0.0184789
H -0.399524 -1.72246  -0.264409   0.634955  -0.412888  -0.3839   
H  0.24545   1.13329   0.55094   -0.202552   0.773651   0.151798 
H  2.64805   1.73969  -0.70402   -0.242173   0.383006  -0.15687  
H  4.99851   1.11512  -0.518818   0.0116003  0.160109   0.0551036
H  3.85634  -2.76802   0.7344     0.119796  -0.305258   0.121024 
H  1.46315  -2.15361   0.557807  -0.243984  -0.338858   0.235474 
H -1.76915   0.979179  1.51854   -0.186846  -0.223544  -0.489748 
H -3.99434   1.79958   1.44343   -0.200172   0.485969  -0.137693 
36
Energy=-232.413102528 Properties=species:S:1:pos:R:3:forces:R:3
C -6.61366   -1.21223   0.581292   -1.24262    -1.5528     0.494913 
N -5.61797   -2.04934  -0.00742454  0.561127   -0.717846   0.65017  
C -5.86062   -3.25334  -0.754635   -0.504492    0.18577   -0.304558 
C -4.30546   -1.66049   0.115693    1.7326      1.00451    0.290596 
C -3.58306   -1.91231   1.298       0.208567   -0.0336176 -0.947625 
C -2.29865   -1.46464   1.46678     1.29088     0.53546   -1.10624  
C -1.66689   -0.663993  0.471898   -0.607525    0.0909212 -0.261185 
C -0.320681  -0.108447  0.37075     0.694049    0.550304   0.827039 
C  0.0593482  1.13054  -0.0284498   0.457582   -0.972057  -1.53743  
C  1.45434    1.56948  -0.360286   -1.2124     -0.962055   1.98151  
C  1.87675    2.59266  -1.1958     -0.592206    0.235508   0.0785352
C  3.12168    3.1646   -1.06593    -0.00596668 -0.084325  -0.62679  
C  3.99579    2.66954  -0.1324      0.0429192  -0.97243    0.959843 
N  5.27398    3.27507   0.0577022   0.570981    0.267754  -0.678828 
O  5.812      3.7099   -0.955905   -0.229416   -0.0644101  0.580059 
O  5.76009    3.32055   1.16974    -0.22161    -0.167985  -0.162572 
C  3.63439    1.54923   0.637171   -0.277437    0.236817  -0.0475178
C  2.35745    1.0123    0.54772     1.69292     0.887003  -0.588672 
C -2.37656   -0.439211 -0.699571   -0.596406    0.557563  -0.437106 
C -3.65042   -0.93089  -0.889221   -0.536805    0.143833   0.686097 
H -7.55718   -1.78628   0.532493    0.147543    0.20626    0.198845 
H -6.75432   -0.370714 -0.0311439  -0.219086    1.5705    -0.739816 
H -6.50359   -0.873493  1.63715     0.533682   -0.501344  -0.573463 
H -5.00486   -3.95615  -0.86232    -0.406925    0.762454   0.514673 
H -6.70939   -3.75641  -0.313605   -0.17116    -0.493605   0.222596 
H -6.16856   -2.9652   -1.7541     -0.0782574  -0.149974  -0.731047 
H -3.96908   -2.5823    2.02576    -0.5225     -0.184404   0.50249  
H -1.72607   -1.8234    2.29848     0.154489    0.23831    0.431468 
H  0.422694  -0.82075   0.675669    0.437916   -0.192173   0.0659805
H -0.678853   1.81077  -0.372087   -0.682376    0.507687  -0.0639348
H  1.20293    3.02259  -1.9051     -0.380822    0.0850876 -0.274732 
H  3.44342    3.9663   -1.70847    -0.0787942   0.153544  -0.0328447
H  4.34821    1.15608   1.33092     0.23236    -0.107364   0.245037 
H  2.07631    0.185371  1.15127    -0.0210698  -0.256465   0.378171 
H -1.97446    0.215032 -1.48284     0.0169621  -0.449896   0.36687  
H -4.19563   -0.577902 -1.74327    -0.186706   -0.356546  -0.360527 
36
Energy=-232.394511015 Properties=species:S:1:pos:R:3:forces:R:3
C -5.06988   -3.71418  -2.06401    0.510933   -0.511083   1.08363  
N -3.92664   -3.06713  -2.62334   -0.0137281  -0.142181  -0.542824 
C -3.48262   -3.27609  -3.97406   -0.230634   -0.0241704 -0.0904225
C -3.26004   -2.13445  -1.86519    0.650991    1.27231    1.39729  
C -2.3001    -2.52717  -0.912619  -0.204662    0.572072  -0.656127 
C -1.68176   -1.61706  -0.0953332  0.0289367   1.55142   -0.304364 
C -2.03995   -0.238586 -0.133417   0.878913   -1.18452   -1.3646   
C -1.29347    0.794985  0.559401   1.72562     0.351679   1.3294   
C  0.0461582  1.0049    0.545139  -1.097      -0.735901  -0.17738  
C  0.937838   1.84872   1.35348   -1.09185     0.364029   0.51122  
C  0.909196   3.22264   1.16652   -0.244083    0.155062   0.196728 
C  1.49119    4.08683   2.06558    0.314697    0.402803  -0.313521 
C  2.17571    3.57969   3.14022   -0.0233855  -1.38032    0.258268 
N  2.73889    4.45889   4.11321    1.11657     0.770169   0.303087 
O  3.7141     5.10208   3.73741   -0.704805   -0.288275   0.26145  
O  2.26147    4.51919   5.22831    0.0350273  -0.228021  -0.488634 
C  2.32609    2.1882    3.27843   -0.377102    0.435473  -0.116278 
C  1.68778    1.31804   2.40538    0.186949    1.07907   -0.121222 
C -2.97       0.144106 -1.09      -0.582129    0.487793   0.253266 
C -3.55617   -0.764361 -1.9453    -0.395917   -0.743855   0.622854 
H -4.70029   -4.41232  -1.29062   -0.308533    0.0134266  0.204692 
H -5.47854   -4.31316  -2.82378   -0.789313   -0.741796  -1.00753  
H -5.88904   -3.12415  -1.59227    0.759479    0.27735   -0.490722 
H -3.17049   -4.31396  -4.22557   -0.311585    0.361683   0.354769 
H -4.27344   -2.94902  -4.63409   -0.341731   -0.186109  -0.707729 
H -2.63652   -2.62761  -4.17501    0.198032    0.0398662  0.140186 
H -1.92815   -3.52175  -0.909843  -0.112611   -0.753776   0.066264 
H -0.838105  -1.92794   0.487661   0.0558103  -0.0226348  0.461861 
H -1.90409    1.30267   1.28214   -0.0690456   0.595456   0.247748 
H  0.645888   0.462913 -0.142119   0.201853   -0.829288  -0.770974 
H  0.350611   3.64555   0.359609  -0.225717    0.0121329 -0.366321 
H  1.4582     5.15361   1.92423   -0.154691    0.120271  -0.0446401
H  2.89842    1.81715   4.10315    0.151091   -0.183166   0.237323 
H  1.77757    0.267419  2.52895   -0.00498356 -0.557575   0.119584 
H -3.33382    1.17785  -1.13736    0.440424   -0.313576   0.037346 
H -4.38257   -0.423961 -2.53896    0.0281727  -0.0358221 -0.523674 
36
Energy=-232.223905887 Properties=species:S:1:pos:R:3:forces:R:3
C -1.92873     5.20337    2.5998     0.955844   -0.43137   -0.266327 
N -2.75915     4.24548    1.94469   -0.655513   -0.0280037  0.265752 
C -4.17024     4.42876    1.73985    0.00325465  0.500119  -0.273234 
C -2.20212     3.10882    1.40917    1.29006    -1.3538    -0.84602  
C -1.93081     1.98613    2.21481   -0.337267    0.340677  -0.807416 
C -1.30624     0.873718   1.71376    0.266139   -0.428444  -1.62497  
C -0.844453    0.839191   0.366354  -2.06737     0.359645   0.254359 
C -0.383422   -0.355079  -0.328651   0.265713   -2.38216    0.148658 
C -1.08602    -1.39613   -0.839946   0.0585391   0.85974    0.95461  
C -0.732374   -2.76497   -1.28345    1.52766     0.987341   0.142467 
C -0.697151   -3.05475   -2.63925    0.0872038   0.120926  -0.131237 
C -0.0326902  -4.15729   -3.1258    -0.307071   -0.0549936 -0.385246 
C  0.554567   -5.03125   -2.24719    0.102815    0.29429    1.02129  
N  1.29047    -6.14765   -2.7466     0.0505209  -1.2956     0.324628 
O  0.880799   -7.24235   -2.37276    0.362762    0.536701  -0.215976 
O  2.25089    -5.98184   -3.47123   -0.512992    0.239417   0.163143 
C  0.42047    -4.82452   -0.862547  -0.11094     0.0631724 -0.475263 
C -0.197123   -3.68091   -0.375105   0.145101   -0.533976  -1.02839  
C -1.13549     1.93998   -0.4274     0.443798    0.36726   -0.398499 
C -1.80706     3.03921    0.0636823  0.551222    0.319964   0.852717 
H -0.988719    4.70147    2.89409   -0.267193    0.144875  -0.247713 
H -2.41452     5.45731    3.49565   -0.626196    0.781499   1.39101  
H -1.63558     6.14014    2.07233   -0.407498   -0.508471  -0.258896 
H -4.80152     3.51277    1.75769    0.799436    0.364848   0.25044  
H -4.52123     5.14371    2.47036   -0.303899    0.0357194  0.383392 
H -4.30896     4.89678    0.771087  -0.44416     0.160048  -0.591566 
H -2.33794     1.92169    3.1934    -0.0630244   0.26267    0.71075  
H -1.27631    -0.0190238  2.3057     0.342573   -0.23682    0.188475 
H  0.684448   -0.425465  -0.241134   0.593053   -0.401704  -0.285941 
H -2.14454    -1.33463   -0.878596  -1.04556     0.609426   0.0800356
H -1.11285    -2.37125   -3.34777   -0.229353    0.343784  -0.164221 
H  0.00273661 -4.37434   -4.17971    0.0637433   0.143427  -0.155201 
H  0.853138   -5.54159   -0.196217   0.115001   -0.20322    0.237104 
H -0.270917   -3.51141    0.670339   0.0673848   0.144417   0.541696 
H -0.760849    2.00505   -1.4563    -0.254556   -0.324912   0.372793 
H -1.84712     3.91338   -0.557167  -0.459226    0.203519  -0.127205 
36
Energy=-232.719921506 Properties=species:S:1:pos:R:3:forces:R:3
C -5.77229   0.636295    3.06607    0.785264    -0.968666   0.617165 
N -5.77337   0.158772    1.72047   -0.534293     0.199061  -0.30659  
C -6.9671   -0.183185    0.996804  -0.0681169    0.262296   0.115349 
C -4.57766   0.0913806   1.04609    1.88286      0.0328873 -0.58762  
C -3.71585  -1.01057     1.20764   -0.35476      0.509463  -0.694221 
C -2.48678  -1.05878     0.602942   0.490914     0.956906  -0.9857   
C -2.00466   0.0423807  -0.161878  -0.914581    -0.908675   0.299146 
C -0.724686  0.0916465  -0.826108   2.11566     -0.390704   0.677916 
C  0.424894 -0.303342   -0.225018  -0.15181      0.475908   0.0930777
C  1.86501  -0.189705   -0.567694  -1.28586      0.423263  -1.41385  
C  2.60444  -1.33195    -0.835906   0.000993883 -0.279284  -0.146723 
C  3.79493  -1.27741    -1.52408    0.0387763   -0.520234   0.527618 
C  4.30095  -0.0589495  -1.89816   -0.127648     0.642175   0.297657 
N  5.51668  -0.00405281 -2.64411    0.204156     1.11009   -0.303643 
O  5.81701   1.11557    -3.04686    0.233192    -0.56009   -0.0226786
O  6.17182  -1.00704    -2.84363   -0.36369      0.138604   0.16984  
C  3.63128   1.11969    -1.52358   -0.107927    -0.357999  -0.017448 
C  2.40109   1.06072    -0.883247   1.01996     -0.65455   -0.415322 
C -2.86849   1.11488    -0.335217   0.0740192    0.607907  -0.136074 
C -4.12425   1.14228     0.232911   0.148804    -0.2151     0.892639 
H -5.38627  -0.184477    3.6981     0.133208     0.224138   0.311705 
H -6.77748   0.765994    3.3414    -1.35255      0.403067   0.483279 
H -5.20138   1.55001     3.35045   -0.185544    -0.412991  -0.885975 
H -7.39162  -1.19096     1.20183    0.301952     0.394122   0.202079 
H -7.70128   0.584008    1.19777   -0.648756     0.0529657  0.126947 
H -6.76151  -0.130579   -0.0670371  0.144657    -0.0980597 -0.200918 
H -4.06354  -1.89351     1.68416   -0.288978    -0.3586     0.59176  
H -1.93961  -1.98013     0.605794   0.396976    -0.108622   0.199192 
H -0.690018  0.527137   -1.80698   -0.00149824   0.176092  -0.22246  
H  0.384407 -0.68908     0.762563  -0.59637     -0.549691   0.871659 
H  2.21529  -2.29636    -0.590047  -0.283865    -0.319838   0.170281 
H  4.36187  -2.16661    -1.74087   -0.0428351   -0.147343  -0.114721 
H  4.06619   2.05996    -1.79219    0.127326     0.288324  -0.074168 
H  1.88239   1.9512     -0.628035  -0.312233     0.458227   0.0514472
H -2.54202   2.01903    -0.863563  -0.0112618   -0.523559   0.0409343
H -4.66497   2.06826     0.195135  -0.46614      0.018513  -0.211574 
36
Energy=-232.321536026 Properties=species:S:1:pos:R:3:forces:R:3
C -5.3502   -1.34843   -3.80596  -0.580781   -1.57851   -0.985729 
N -4.06862  -1.87777   -3.46672  -0.525936   -0.922913   0.0104617
C -3.461    -3.00047   -4.12653  -0.21427    -0.171407  -0.0850633
C -3.35988  -1.25739   -2.46578   0.692137    1.10003    1.45591  
C -3.64793  -1.50968   -1.1106    0.662327    0.18247   -0.611941 
C -3.00363  -0.843394  -0.100877  1.36438     1.02749   -0.0190264
C -2.06042   0.184869  -0.388947  0.637776   -1.74293   -0.864039 
C -1.13794   0.80074    0.559774  0.852257    0.022515   1.94276  
C  0.127342  0.471728   0.919881 -1.36091    -0.235607  -0.775745 
C  1.01922   0.931982   1.99465  -1.02557     0.812465   0.214831 
C  1.60716   2.18327    1.88505  -0.170396    0.253375   0.0940754
C  2.20797   2.79641    2.96065   0.299401    0.289732  -0.228034 
C  2.28926   2.12988    4.15638  -0.576755   -0.860262   0.107887 
N  2.86333   2.77994    5.29003   0.88253    -0.390391   0.936732 
O  3.82525   2.19913    5.78329  -0.552237    0.375619  -0.12316  
O  2.39567   3.8189     5.71058   0.063522   -0.328821  -0.49189  
C  1.8137    0.80988    4.25337   0.0743082   0.430518  -0.244829 
C  1.15417   0.215908   3.1861    0.638711    0.906091   0.0673402
C -1.76528   0.411996  -1.72603  -0.00656458  0.499339  -0.445853 
C -2.3778   -0.292366  -2.7405   -1.07359     0.110919   0.0862458
H -5.61156  -1.78219   -4.78865  -0.091242    0.0867612  0.30815  
H -5.26697  -0.312752  -3.95913  -0.00720878  1.59609   -0.0265089
H -6.21698  -1.54339   -3.13337   0.647237   -0.143563   0.0738838
H -4.12742  -3.87495   -4.29694   0.125697    0.66128    0.121322 
H -3.04907  -2.65135   -5.06271   0.118479   -0.210131  -0.796869 
H -2.61803  -3.3476    -3.53857   0.043577   -0.0715062  0.25459  
H -4.26746  -2.32889   -0.841146 -0.658142   -0.358077  -0.0155254
H -3.12158  -1.18481    0.907987 -0.17949     0.180363   0.376543 
H -1.6773    1.53796    1.12418   0.152587    0.562322   0.595638 
H  0.634163 -0.291219   0.38435   0.0810222  -0.879967  -0.758429 
H  1.52457   2.74023    0.976774 -0.0662313   0.0719537 -0.423517 
H  2.65407   3.7726     2.87611  -0.0911719   0.178138  -0.0758383
H  1.92426   0.29584    5.18554   0.0157706  -0.194641   0.264711 
H  0.769013 -0.769789   3.27088  -0.288778   -0.487701   0.0855528
H -1.0923    1.22607   -2.02201  -0.0804453  -0.439672   0.339358 
H -2.22437   0.0516348 -3.74517   0.198004   -0.331382  -0.363997 
36
Energy=-232.605249316 Properties=species:S:1:pos:R:3:forces:R:3
C -3.85356    0.613106  -4.80935  -0.707996   -0.791098    -1.58041  
N -3.65766   -0.648155  -4.1711   -0.141352   -0.453139    -0.379018 
C -4.01195   -1.92405   -4.73045  -0.0252578   0.333652    -0.727421 
C -3.04815   -0.672846  -2.93945   0.855942    0.384617     1.74933  
C -3.76894   -0.370094  -1.76817   0.62494    -0.689183    -0.367359 
C -3.16016   -0.315339  -0.541392  1.56004    -0.47335      0.457488 
C -1.75274   -0.497353  -0.414963 -1.34119    -0.147415    -0.826964 
C -0.943848  -0.450051   0.785869  0.219924    1.53265      1.48108  
C -0.509527   0.69553    1.36713   1.47975    -1.3311      -1.0585   
C  0.537443   0.737593   2.43389  -2.0448     -0.365105     0.105504 
C  1.70584    1.47646    2.54499  -0.362906    0.397398    -0.445807 
C  2.32675    1.6691     3.75792   0.455002   -0.0831503   -0.371199 
C  1.81899    1.06215    4.87793  -1.02811    -0.923223     0.379582 
N  2.41433    1.27914    6.15658   0.833721    0.258909     0.0585234
O  3.54182    1.76349    6.14491  -0.567098   -0.191002     0.210821 
O  1.80408    0.97758    7.16239   0.0207337  -0.000641186 -0.256033 
C  0.709745   0.204947   4.7651    0.00247645  0.265214    -0.195157 
C  0.048759   0.0600286  3.5531    1.49854     0.262978     1.2266   
C -1.05298   -0.817599  -1.57007   0.518654    0.138707    -0.23219  
C -1.67359   -0.920759  -2.79672  -0.567498    0.700097    -0.133766 
H -3.59304    0.473931  -5.87467  -0.195592    0.185478     0.0579237
H -3.16157    1.30602   -4.42984   0.805903    0.95481      0.679492 
H -4.86887    1.07183   -4.78919   0.224501   -0.484567     0.29677  
H -3.20104   -2.68538   -4.75633  -0.263398    0.597494     0.29691  
H -4.87722   -2.31126   -4.21146  -0.271571   -0.529601     0.332278 
H -4.32723   -1.75428   -5.75445   0.0132793  -0.0442531   -0.321326 
H -4.82945   -0.32242   -1.79255  -0.631999    0.31141     -0.255502 
H -3.76677   -0.257021   0.340027 -0.0448739   0.378135     0.315442 
H -0.673912  -1.39827    1.21128   0.259344   -0.289541     0.0451631
H -0.74276    1.6253     0.912291 -0.195175    0.646677    -0.297992 
H  2.10103    1.99141    1.69609   0.0776067   0.13658     -0.446871 
H  3.22767    2.25228    3.84356   0.0215119   0.165179    -0.0507462
H  0.355939  -0.288892   5.6462   -0.111329   -0.139882     0.304934 
H -0.806743  -0.563946   3.47627  -0.452103   -0.240516     0.0330097
H  0.0395198 -0.914859  -1.55591  -0.469552   -0.0731012    0.233002 
H -1.04681   -1.00481   -3.66351  -0.0500753  -0.400115    -0.31759  
36
Energy=-232.514783531 Properties=species:S:1:pos:R:3:forces:R:3
C -5.15692   -2.20002  -3.48184  -0.642156    0.699946   1.77103  
N -4.26097   -1.06221  -3.64496  -1.03204    -0.686691   0.0489386
C -3.67844   -1.32691  -4.90696   0.889036   -0.298929  -0.919137 
C -3.47085   -0.553413 -2.61859   0.403104   -0.295736   0.248464 
C -2.12597   -0.940945 -2.49253   0.151181    0.424177  -0.585148 
C -1.34385   -0.58017  -1.41934  -1.52757     0.533795  -0.819444 
C -1.93097    0.244388 -0.45545   1.51953     0.499121   0.485817 
C -1.10752    0.749524  0.639731 -0.883017   -0.132346  -0.0381928
C -0.0203488  0.168923  1.15389   0.46526     0.11787    0.892377 
C  0.779992   0.694109  2.25763   0.00228614 -0.182318   0.133773 
C  0.792712   2.04534   2.59101  -0.175757    0.676929  -0.334368 
C  1.56469    2.52741   3.63449  -0.41659     0.379194  -0.563907 
C  2.36721    1.6514    4.32748   0.505127   -0.0200858  1.48133  
N  3.08543    2.16751   5.48982  -0.113521    1.293      0.284118 
O  3.24266    3.39738   5.55238  -0.148442   -1.46181   -0.3095   
O  3.42202    1.4158    6.38999  -0.130609   -0.0455711 -0.793568 
C  2.389      0.281263  4.04566  -0.165923    1.12208   -0.0809543
C  1.5973    -0.163757  3.03492  -0.254727   -0.856181  -1.41637  
C -3.2005     0.768382 -0.650583 -0.369268    0.346328   1.23773  
C -3.96816    0.393712 -1.71793  -1.23114    -1.34922    0.0822941
H -4.95624   -2.67243  -2.52651  -0.592528    0.0236955  0.487478 
H -4.81795   -2.86414  -4.21436  -0.364465   -1.62414   -0.613275 
H -6.2254    -2.01519  -3.67487   0.355952    0.317282   0.449519 
H -3.66988   -2.41524  -5.23748   0.474757    1.19103    0.23915  
H -4.2811    -0.780282 -5.57949  -0.53295     0.466115  -1.42333  
H -2.69468   -0.949403 -4.92324   1.21776     0.543668  -0.50192  
H -1.65204   -1.40363  -3.3472   -0.00789495 -0.525095   0.299341 
H -0.324505  -0.828262 -1.4815    0.919154   -0.275456   0.516504 
H -1.53734    1.62241   1.10806   0.246444    0.251749   0.0567072
H  0.278398  -0.812324  0.852968  0.124451   -0.334929  -0.428369 
H  0.238481   2.76888   1.98096   0.122929   -0.421812   0.342862 
H  1.52601    3.58719   3.87877   0.186945   -0.331155   0.0475619
H  3.04427   -0.348234  4.58352   0.40743    -0.523566   0.455055 
H  1.68152   -1.21134   2.71041  -0.221203    0.433478   0.326326 
H -3.61779    1.40799   0.158681  0.304477   -0.339932  -0.839506 
H -5.04732    0.575951 -1.7286    0.513977    0.385511  -0.21938  
36
Energy=-231.962959968 Properties=species:S:1:pos:R:3:forces:R:3
C -6.16981   -2.15099    -1.96296   1.35763    -0.615696  -0.00623521
N -5.77662   -1.3583     -0.802722  0.171152   -0.500293  -0.322689  
C -6.79155   -0.373214   -0.756985  0.301192    1.65764   -0.540727  
C -4.45529   -0.983959   -0.577883  0.712376    0.617107  -0.205408  
C -3.97783    0.258663   -1.02809  -0.609524    0.314803   0.606452  
C -2.65113    0.617203   -0.957809 -1.83624    -1.48333    0.70387   
C -1.77698   -0.299225   -0.366451  0.966367    2.521     -0.890826  
C -0.433074   0.393222   -0.398193 -0.145813   -1.92966    1.43078   
C  0.210097   0.471811    0.76952   0.692081    0.671548   0.0688053 
C  1.59737    0.888316    0.963143  0.689047    0.24137    0.0737293 
C  2.18223    1.90585     0.215006 -0.249985    0.0481917 -0.679383  
C  3.50938    2.26118     0.387013 -0.150983    0.190007  -0.428197  
C  4.27331    1.5605      1.29095   0.659073    0.465425   1.17684   
N  5.62789    2.03952     1.55511   1.48531     0.377501  -1.23049   
O  6.43785    1.90756     0.623568 -1.1669      0.0119901  1.09883   
O  5.90948    2.61466     2.59366  -0.744027   -0.757569  -0.485966  
C  3.73906    0.535407    2.07896   0.27102     0.948552  -0.875381  
C  2.42593    0.231415    1.90658  -1.52751    -0.956543  -0.271546  
C -2.26011   -1.45464     0.230163  2.1371     -0.326357   0.0520532 
C -3.57985   -1.80084     0.144528 -0.817904   -0.877476  -1.36699   
H -6.6551    -1.53122    -2.70893   0.582884    0.0543083 -0.672126  
H -6.92149   -2.73805    -1.53534  -1.39245    -1.53224    0.214449  
H -5.41146   -2.83601    -2.37373   0.00109176  0.622521   0.127699  
H -6.61409    0.547002   -1.40157  -0.219905   -0.779385   0.482112  
H -7.63879   -0.881092   -1.12919  -1.40397     0.0926222 -0.0282997 
H -6.96497   -0.0739578   0.238467 -0.141763    0.611446   1.22945   
H -4.70583    1.01393    -1.29027   0.114405   -0.10517   -0.489925  
H -2.42239    1.60957    -1.21735   0.718291    0.699518  -0.478442  
H  0.0343011  0.741842   -1.30706  -0.276141   -0.390677  -0.118448  
H -0.308902   0.355459    1.69675  -0.275139   -0.809317   0.288723  
H  1.61347    2.40149    -0.58104   0.142443   -0.126043   0.544855  
H  3.92081    3.07988    -0.200166  0.0389075  -0.27063    0.204851  
H  4.3713     0.00444897  2.7372    0.373542   -0.387085   0.590986  
H  2.00734   -0.645678    2.42167   0.121842    0.578542  -0.0655894 
H -1.51303   -2.15025     0.673036 -0.68039     0.576887  -0.150492  
H -3.91059   -2.82181     0.359354  0.102882    0.546494   0.412669  
36
Energy=-231.623669027 Properties=species:S:1:pos:R:3:forces:R:3
C -1.04748    5.34716  -2.32809  -1.61649   -0.713732    1.09542  
N -0.155767   4.62708  -1.42788  -0.556743   0.670074    0.57039  
C  1.12843    4.98686  -1.90195   2.19301   -2.22199     0.0225718
C -0.394398   3.3238   -1.00228   0.0200585 -0.488463   -0.199392 
C  0.210929   2.23648  -1.65504   0.676972   0.347247    0.136162 
C -0.0999162  0.927282 -1.36698   0.0626604  2.61805     0.521543 
C -1.02759    0.705751 -0.345202  2.50105   -2.79429    -0.771308 
C -0.966805  -0.786777 -0.10104  -1.81561    1.83729     1.50528  
C -1.81443   -1.17284   0.85598   0.0844465 -1.67618     0.91449  
C -2.05397   -2.54906   1.28471  -0.235303  -0.251783    0.105152 
C -1.1125    -3.5583    1.10523   0.55022   -0.177655   -0.635738 
C -1.36751   -4.86417   1.48844   0.671492   0.499456   -0.440839 
C -2.59772   -5.17257   2.02055   0.516853  -1.16674     1.17085  
N -2.7361    -6.52897   2.54912  -2.0387    -0.46099    -0.372936 
O -3.83825   -6.78328   3.0608    1.22209    0.333225   -0.227088 
O -1.88218   -7.38208   2.3711   -0.0789035  0.988448    0.11598  
C -3.58      -4.19976   2.23487   0.857793  -0.666991   -0.383537 
C -3.28683   -2.92263   1.87512  -0.25282    1.4241     -0.668459 
C -1.50633    1.76115   0.417221 -1.35546   -1.2617      0.604448 
C -1.19453    3.057     0.113133 -1.07393    0.908876   -1.17624  
H -1.64557    4.63536  -2.88641  -0.739364  -0.00327652  0.128979 
H -0.381469   5.77148  -3.01285  -0.384783   1.30237    -1.38178  
H -1.6292     6.16949  -1.88261  -0.0651439 -0.621396    0.178904 
H  1.90487    4.15576  -1.91543  -0.787939   0.925546    0.390451 
H  0.932057   5.27414  -2.89855   1.74362    0.128855   -1.33872  
H  1.50681    5.80934  -1.36259   0.622102   0.974141    0.774222 
H  1.06211    2.43961  -2.29016  -0.340617  -0.0603219  -0.484088 
H  0.492171   0.194559 -1.83285   0.0659275 -0.934451   -0.447752 
H -0.305955  -1.50054  -0.569896 -0.270538   0.585972   -0.470285 
H -2.29997   -0.459389  1.48676  -0.560778   0.30902    -0.207488 
H -0.169087  -3.34641   0.587631 -0.372943  -0.00341833  0.448234 
H -0.594345  -5.61815   1.35407  -0.351945   0.0684686   0.103797 
H -4.52097   -4.48863   2.61706  -0.679396  -0.176926    0.38409  
H -4.07752   -2.15924   1.91859   0.46168   -0.314999    0.218435 
H -2.252      1.52177   1.20767   0.777062   0.421833   -0.438605 
H -1.77806    3.88844   0.520696  0.550361  -0.347676    0.254861 
36
Energy=-232.159538083 Properties=species:S:1:pos:R:3:forces:R:3
C -4.79291  -2.6146     3.76298    2.21104   -0.026947   0.174198 
N -4.55895  -1.26323    3.2686    -0.570425  -0.307799   2.68933  
C -5.89565  -0.850098   3.0551    -0.487764   1.8943     0.366712 
C -3.55212  -0.90349    2.37783   -0.0392705 -0.203238  -0.394036 
C -3.81771  -0.802544   1.00159   -0.684567   0.643434   0.327798 
C -2.83138  -0.590184   0.0658126 -0.602761   0.121022   2.26937  
C -1.52805  -0.427462   0.543862  -0.408424   0.123233  -2.4389   
C -0.675791 -0.211672  -0.680706   0.8406     0.420014   1.87788  
C -0.103476  0.98495   -0.835454   0.472946   0.327109  -1.0175   
C  0.940265  1.31357   -1.80374    0.0559271  0.231033  -0.307348 
C  1.26183   0.470542  -2.86348    0.0443837 -0.744771  -0.127496 
C  2.27182   0.782867  -3.75766   -0.437894  -0.693732   0.112651 
C  2.99803   1.93477   -3.56431    0.721675   0.897936  -0.969624 
N  3.98351   2.28865   -4.58258    0.084242  -0.68286   -1.10981  
O  4.28259   1.41059   -5.40767   -0.34585    0.909787   1.19709  
O  4.40642   3.43073   -4.65659   -0.288655  -0.504685   0.539761 
C  2.71481   2.82634   -2.52409    0.105398  -0.970116  -0.650029 
C  1.69809   2.50477   -1.68189   -0.801818  -0.191934   1.46813  
C -1.27731  -0.359098   1.90651    1.94191   -0.113661  -0.790286 
C -2.26666  -0.580371   2.82363   -0.540722  -1.60605    0.66528  
H -3.82857  -3.1022     3.85448    0.146205  -0.304435   0.616829 
H -5.27695  -3.07093    2.95675   -1.02113   -1.55853   -1.20945  
H -5.44097  -2.73364    4.64555    0.664827   0.626301  -0.173224 
H -6.54539  -0.688369   3.97459    1.13431   -0.381977  -0.751995 
H -5.77586   0.0775059  2.56572   -0.666927   1.48508   -0.59518  
H -6.36937  -1.53468    2.40896   -1.23807   -0.801317  -0.886454 
H -4.85099  -0.731397   0.691071  -0.038383  -0.515381  -0.136987 
H -3.15345  -0.418513  -0.919727   0.19258   -0.150316  -1.08815  
H -0.45662  -1.01778   -1.36493   -0.0823804 -0.202034   0.379282 
H -0.475937  1.84729   -0.325276   0.115295   0.12605    0.825593 
H  0.760976 -0.499569  -2.96772    0.098866   0.593439  -0.0719487
H  2.4741    0.108728  -4.58768    0.115592   0.306728   0.196992 
H  3.31931   3.68259   -2.39622    0.378463   0.705607   0.0697259
H  1.529     3.12125   -0.786803  -0.0945915 -0.153014  -0.565367 
H -0.217529 -0.240993   2.22441   -0.896048   0.0995506 -0.157363 
H -2.0282   -0.80463    3.86803   -0.0785854  0.602169  -0.335476 
36
Energy=-231.546662014 Properties=species:S:1:pos:R:3:forces:R:3
C -3.64841    0.162557     5.24042     1.93131    -0.221036   -0.158296  
N -3.86814    0.891961     3.99788     0.618405    0.405089    2.28129   
C -5.28137    0.923365     3.93346    -1.51625     0.958889   -0.214802  
C -3.12012    0.666583     2.84624    -0.183671   -0.43325    -0.414622  
C -3.59701   -0.19129      1.84056    -0.648553    0.534276   -0.040989  
C -2.83864   -0.558152     0.752483   -0.549205    1.54938     2.1394    
C -1.56143    0.000727737  0.65216    -1.62394    -1.61439    -2.86523   
C -1.08103   -0.464783    -0.708975    1.93183     1.95964     1.59199   
C -0.0991052  0.296327    -1.1988      0.162223   -0.437608   -0.854774  
C  0.699714   0.00658621  -2.38766     0.0126917   0.00790879 -1.39139   
C  1.78849   -0.860409    -2.38328     0.163909   -0.105297    0.740321  
C  2.51806   -1.11389     -3.53247     0.169774   -0.142545    0.582288  
C  2.17902   -0.458495    -4.69314     0.0875289  -0.383693   -1.35161   
N  2.89704   -0.826703    -5.91057     0.97735    -0.991937   -0.0691287 
O  3.96361   -1.44617     -5.76951    -1.28796     0.935062    0.00896998
O  2.40396   -0.60883     -7.00513     0.00370435  0.290222    0.80595   
C  1.08906    0.415822    -4.76196     0.962082   -0.673489    0.293469  
C  0.375889   0.619813    -3.62345    -0.664874    0.925079    1.18479   
C -1.14261    0.974451     1.54703     1.80748    -0.393618   -0.909172  
C -1.90435    1.32208      2.62769     0.0943513  -0.875324    1.60405   
H -3.2664    -0.827717     5.01789     0.681006   -0.226412    0.280811  
H -4.62252    0.0283024    5.59485    -0.602794   -0.675817    1.34759   
H -3.08463    0.695238     6.0224      0.312168   -0.180975   -0.562131  
H -5.84327    0.842532     4.9191      0.685277    0.394783   -1.43851   
H -5.48444    1.86964      3.512      -1.01741     1.23298    -0.70093   
H -5.61115    0.164853     3.28042    -1.13517    -1.01208    -0.631786  
H -4.64928   -0.439972     1.84671     0.142379   -0.509083    0.113202  
H -3.3311    -1.11075      0.00642287  0.0305118  -0.763956   -0.711823  
H -1.44617   -1.3152      -1.26529     0.00454696 -0.0458427   0.656744  
H  0.113147   1.2596      -0.786849    0.23498     0.225743    0.503524  
H  2.13278   -1.30824     -1.44319    -0.373683    0.100789   -0.398475  
H  3.34645   -1.81846     -3.49155    -0.180693    0.271029   -0.192385  
H  0.885552   0.92034     -5.66694    -0.243301    0.322114   -0.705216  
H -0.409386   1.38993     -3.61434     0.199973   -0.572691   -0.0553143 
H -0.110715   1.37157      1.42203    -0.910246   -0.0685048   0.130105  
H -1.47055    1.86649      3.4723     -0.275732    0.214554   -0.597902  
36
Energy=-231.7990231 Properties=species:S:1:pos:R:3:forces:R:3
C  3.35124  -1.87075   -3.03498    0.114907   2.39849    0.788967 
N  2.77998  -2.1934    -1.73049    2.19844   -0.750017  -0.985688 
C  2.69274  -3.59643   -1.89655   -0.448848  -2.06125    2.49528  
C  1.76465  -1.48427   -1.0958    -0.689742  -0.0695818 -0.232474 
C  0.420707 -1.86236   -1.2559     0.119615  -0.445608   0.521253 
C -0.626901 -1.11505   -0.768395   1.89679   -0.306736   0.347005 
C -0.302287  0.0388961 -0.0495587 -1.57279   -0.172642   0.441601 
C -1.39656   0.82997    0.512891   0.428174   0.458851  -0.281846 
C -2.70705   0.587465   0.428013   0.0112617  0.389116  -0.340303 
C -3.77845   1.37257    1.03775   -0.455157   0.392007   0.79017  
C -3.95726   2.72854    0.779858   0.741513   0.373588  -0.161157 
C -4.95304   3.46021    1.40455    0.336877   0.156153  -0.496208 
C -5.75455   2.83579    2.33155   -1.56657    0.374607  -0.578517 
N -6.89188   3.60276    2.8369     0.0773622  0.478033   2.04753  
O -7.10611   3.47349    4.05288    0.0581975 -0.201334  -1.37864  
O -7.50402   4.39817    2.14315    0.783697  -0.898277  -0.0413135
C -5.62972   1.47361    2.62489    0.13087    1.28119   -0.199503 
C -4.66192   0.777756   1.97251    1.38712   -1.04728   -0.284967 
C  1.01804   0.33362    0.257391  -0.273606   1.42806    0.254174 
C  2.04809  -0.41411   -0.241417   0.934503   0.280958  -1.57919  
H  4.42453  -1.77785   -2.91044    0.297783  -0.444681  -0.352499 
H  2.98517  -0.899515  -3.15835   -0.240912   2.13276   -1.01801  
H  3.05141  -2.45019   -3.92236    0.0877128  0.123346   0.527579 
H  3.26345  -4.24486   -1.15654   -0.402959   0.915882  -0.515436 
H  1.66017  -3.77079   -1.76351   -1.09156   -1.57114    0.1487   
H  2.97395  -3.85688   -2.8782     0.281673  -1.01755   -0.523541 
H  0.217445 -2.85392   -1.63621   -0.30854    0.291712  -0.491083 
H -1.58219  -1.54636   -0.845125  -1.02147    0.122312  -0.170049 
H -1.03409   1.72756    0.991382  -0.211547   0.0445128  0.526986 
H -3.09054  -0.159058  -0.234018  -0.0163839 -0.764302   0.0603423
H -3.25973   3.26127    0.122213  -0.343514  -0.389344   0.150346 
H -5.07535   4.51245    1.15523   -0.0946924 -0.285528   0.186961 
H -6.24668   1.04439    3.36655   -0.510808  -0.385393   0.491821 
H -4.45934  -0.262377   2.26732   -0.266794   0.426678  -0.336234 
H  1.21274   1.27281    0.821438  -0.0376716 -0.895222  -0.288509 
H  3.07427  -0.0334846 -0.239685  -0.332927  -0.362374   0.476462 
36
Energy=-231.704612519 Properties=species:S:1:pos:R:3:forces:R:3
C  0.350947   0.120699   5.54855   1.5345    -0.0159592  -1.92044   
N -0.456244   1.02838    4.73806  -0.0186952  0.0241999   1.38516   
C -1.51557    1.26556    5.64615  -2.71765    0.00131435 -0.442934  
C -0.737526   0.866876   3.38477  -0.330122  -0.576288   -0.403488  
C -1.90612    0.204745   2.97158  -0.263011   0.435595    0.303809  
C -2.16122   -0.105432   1.6554    1.1492     1.34036     1.44203   
C -1.21816    0.310833   0.711446 -2.79879    0.652442   -0.824178  
C -1.82138    0.188433  -0.654449  2.3397     0.173481   -0.0931016 
C -0.968084  -0.250134  -1.5834    0.0695115  0.0311153  -1.60553   
C -1.23159   -0.466369  -3.00521  -1.04562    0.358438   -0.0778336 
C -0.315722  -1.00729   -3.90283   0.849679   0.05473     0.27146   
C -0.621772  -1.16556   -5.2439    0.670852  -0.0725376   0.55165   
C -1.84643   -0.738029  -5.70116  -0.211935  -1.18616    -1.1638    
N -2.15403   -1.08267   -7.08862  -1.40781    1.50556    -0.642576  
O -3.33487   -0.904858  -7.42804   1.16598   -0.47248     0.461474  
O -1.27999   -1.38347   -7.88502  -0.210566  -0.112223    0.988993  
C -2.81175   -0.196547  -4.84551   0.88977   -0.34381    -0.53243   
C -2.49062   -0.0823986 -3.53011   0.0400957  0.722045    1.06656   
C -0.146267   1.10789    1.08573   0.754316  -0.502171   -1.65235   
C  0.0981077  1.40045    2.39859   1.09331   -1.16424     1.19755   
H  1.0998     0.713439   6.06234  -0.100757  -0.0115971   0.595776  
H  0.854289  -0.396209   4.79226   1.58209   -1.49107    -0.954575  
H -0.142645  -0.629069   6.18674   0.0480113  0.412699   -0.289176  
H -2.54871    0.94425    5.29521   0.973378   0.535489    0.396349  
H -1.24813    0.673032   6.47782  -0.953696   0.0818998   1.37297   
H -1.54236    2.28102    5.92666  -0.325822   1.42094     0.278053  
H -2.69856    0.0801582  3.69661   0.149615  -0.593819   -0.0178729 
H -3.11316   -0.498096   1.44539  -0.624057  -0.648121   -0.636701  
H -2.79808    0.55381   -0.934727 -0.0531244 -0.389403    0.704789  
H  0.0678937 -0.391782  -1.36129   0.344028  -0.406249    0.499548  
H  0.699983  -1.25538   -3.57172  -0.515615  -0.0372671   0.00585452
H  0.113629  -1.61661   -5.90726  -0.323919   0.178193    0.0353972 
H -3.72611    0.14678   -5.24679  -0.73935    0.172968   -0.27618   
H -3.17846    0.447789  -2.85513   0.222231  -0.504126   -0.467088  
H  0.576626   1.39619    0.290466 -0.681752   0.0879482   0.666922  
H  1.07325    1.77925    2.72035  -0.553983   0.338103   -0.224099  
36
Energy=-232.114802167 Properties=species:S:1:pos:R:3:forces:R:3
C -3.01016   -1.44953    5.27442   0.497255  -0.936477  -1.42491  
N -2.0482    -0.479589   4.76656   0.386339  -0.653358   0.685991 
C -2.27954    0.63872    5.60213  -0.745876   1.19106   -0.420815 
C -1.79186   -0.275398   3.41408  -0.338666   0.146777  -0.44679  
C -2.42895    0.763684   2.71465   0.310504   0.550687   0.666417 
C -2.32042    0.920854   1.35189   0.775573  -1.00352    2.36479  
C -1.49732    0.0179839  0.672903 -0.858863   3.31242   -1.60817  
C -1.42214    0.584263  -0.730827  1.63649   -2.48883    0.690345 
C -0.517208  -0.0480476 -1.48227   0.507869   0.659049  -1.21113  
C -0.259895   0.179921  -2.90269  -0.0495047 -0.0171965 -0.771719 
C -0.112922   1.45469   -3.44166  -0.388186   0.583735   0.300018 
C  0.0895715  1.6497    -4.79745  -0.146258   0.489912   0.417066 
C  0.103556   0.556152  -5.63148   0.755288  -0.325085  -1.24622  
N  0.430038   0.779903  -7.03739   0.0908681  1.3198    -0.559113 
O  0.176419   1.90446   -7.49813   0.119303  -1.35874    0.716362 
O  1.00848   -0.0789884 -7.68268  -0.552699   0.0598603  0.690614 
C -0.0281714 -0.749767  -5.14733   0.0124575  1.18491   -0.134464 
C -0.19576   -0.908212  -3.8082   -0.60023   -0.602662   1.44785  
C -0.733944  -0.906563   1.37062   0.255454  -0.810721  -1.80639  
C -0.859264  -1.05593    2.72373  -1.23847   -1.14255    0.679185 
H -3.44597   -1.97648    4.4327    0.127739  -0.696468   0.0287724
H -3.76632   -0.841581   5.66318  -1.76878    0.377405   0.758425 
H -2.66789   -2.10888    6.08755   0.354373   0.11623   -0.607198 
H -3.27715    1.16548    5.45699   0.723096  -0.388864   0.0407004
H -2.25913    0.228041   6.57435   0.0907282  0.0843873  1.37782  
H -1.49734    1.33663    5.49423   0.886174   1.06965   -0.126943 
H -2.88756    1.55397    3.29282  -0.461147  -0.220673  -0.0195013
H -2.74372    1.79411    0.948497 -0.516695   0.458766  -0.767219 
H -1.98606    1.41331   -1.13169  -0.352157  -0.430372   0.449619 
H  0.205749  -0.702913  -1.04509  -0.159877  -0.691568   0.183637 
H -0.226      2.33942   -2.80346   0.252508  -0.477139  -0.170696 
H  0.225502   2.66149   -5.17442  -0.0545415 -0.360318  -0.0897666
H -0.0426706 -1.55625   -5.82873   0.07391   -0.645304  -0.472038 
H -0.421982  -1.90891   -3.41165   0.351555   0.456145  -0.1411   
H -0.108262  -1.60592    0.772654 -0.284114   0.593901   0.695138 
H -0.482579  -1.95013    3.23011   0.308581   0.595143  -0.168555 
36
Energy=-232.155608906 Properties=species:S:1:pos:R:3:forces:R:3
C -3.94303    4.78224  -1.61966    1.37551   -0.527614  -0.145973  
N -4.23964    3.39141  -1.94519    1.00222    0.885368  -1.66207   
C -5.6391     3.34331  -1.73766   -1.15725   -2.41449   -0.27512   
C -3.42324    2.34577  -1.52479   -0.010308  -0.557745   0.732678  
C -3.70411    1.65364  -0.334486  -0.519     -0.107896  -0.458893  
C -2.85461    0.71088   0.19765   -0.0890804  0.746762  -1.65713   
C -1.69441    0.421949 -0.526333  -0.903816  -1.4555     0.0889916 
C -0.970008  -0.788159 -0.0964926  1.45884    0.635431  -0.00402619
C  0.0182905 -0.685593  0.795776   0.430585  -0.465401   0.0835733 
C  0.886693  -1.75755   1.27951    0.0563574 -1.00753   -0.597093  
C  1.40533   -1.82607   2.56926    0.0724807  0.868363   0.298874  
C  2.23091   -2.86501   2.96447   -0.30652    0.509711   0.326578  
C  2.57604   -3.8268    2.04387   -0.384308  -1.46037    0.863581  
N  3.30845   -4.98513   2.5529     1.92044   -0.211825  -0.819114  
O  4.17508   -5.43043   1.78356   -1.19609    0.289582   0.619332  
O  3.16341   -5.40187   3.69043   -0.487995   0.698546  -0.815741  
C  2.07811   -3.81719   0.736523   0.561027   0.224592   1.09368   
C  1.24672   -2.79991   0.389581  -0.49708    1.12836   -0.858085  
C -1.48734    0.9748   -1.78165    1.47113   -0.340797   0.0698174 
C -2.33647    1.91632  -2.29294    0.177049   1.96462    0.275351  
H -4.48256    5.09579  -0.732712   0.454254   0.0899585  0.694278  
H -4.40015    5.26419  -2.42669   -0.435268   1.45551   -1.31075   
H -2.88022    5.07119  -1.62342   -0.345779  -0.491235   0.336598  
H -6.21764    2.551    -2.31325    0.965945   0.740632   0.397297  
H -5.69994    3.11687  -0.708435  -1.37795   -0.197298   1.53635   
H -6.06684    4.28906  -1.91977   -0.704389   0.739937  -0.443002  
H -4.69493    1.75518   0.0863721  0.233909   0.236485   0.409607  
H -3.21425    0.175046  1.02712    0.252516  -0.570959   0.955023  
H -1.11675   -1.70328  -0.650592  -0.400522  -0.0779962  0.208203  
H  0.324731   0.265219  1.17617   -0.387859   0.546968   0.404932  
H  1.22249   -1.01184   3.28091   -0.124793  -0.383164  -0.332137  
H  2.59424   -2.8946    3.98986   -0.0137402 -0.132656  -0.33212   
H  2.39547   -4.55908   0.0554798  0.155696  -0.612541  -0.513401  
H  0.935466  -2.69722  -0.660372  -0.0101722 -0.212704   0.598077  
H -0.53875    0.71578  -2.30245   -0.922297   0.0700428  0.227753  
H -2.03654    2.54977  -3.1336    -0.31374   -0.603159   0.00408976
36
Energy=-231.825828943 Properties=species:S:1:pos:R:3:forces:R:3
C -6.05243    3.16032   -0.843935   0.681126 -1.70497    -1.27085   
N -5.43561    2.46975    0.28193   -1.60049  -0.0294228  -0.933264  
C -5.68171    3.39688    1.32212   -0.622408  1.01928     1.03332   
C -4.21884    1.79655    0.228419   0.32084   0.457589   -0.132619  
C -3.033      2.42959    0.638044  -0.254876  0.0525014   0.749926  
C -1.79015    1.86221    0.473684  -2.74532   0.00922708  0.128002  
C -1.74631    0.582291  -0.0862993  3.16717   1.27472     1.78917   
C -0.287      0.190799   0.0435809 -2.2008   -1.68269    -1.13506   
C -0.0959172 -1.12491   -0.0821472  1.53122  -1.45893     0.193166  
C  1.17769   -1.83688   -0.176105   0.555382  0.919004    0.356517  
C  1.30096   -3.21749   -0.302067  -0.675824 -0.52468     0.241231  
C  2.54016   -3.83226   -0.362093  -0.909636 -0.190238    0.0194229 
C  3.672     -3.05856   -0.252602   1.02864  -0.929467   -1.05446   
N  4.93591   -3.7566    -0.48428    1.36094   1.15013     1.15327   
O  5.93508   -3.02472   -0.569247  -1.04516  -0.70865    -0.221852  
O  5.01434   -4.97374   -0.451029  -0.64713   0.67526    -0.274228  
C  3.61191   -1.66582   -0.134903  -0.170647 -1.04103     0.00785113
C  2.38083   -1.0912    -0.108854  -0.747729  0.828594    0.559385  
C -2.91559   -0.119408  -0.340736   1.18858  -1.24989    -1.01772   
C -4.14274    0.461265  -0.179972  -0.768935  0.881378   -1.36804   
H -5.69605    2.69305   -1.75539   -0.516279 -0.266286   -0.479455  
H -5.6068     4.105     -0.805052   0.532511  1.92818    -0.625247  
H -7.1432     3.30996   -0.813767   0.447742 -0.751818    0.18815   
H -6.23633    4.34754    1.03503    0.774997 -1.16852     0.305442  
H -6.28164    2.85429    2.00033   -0.894639 -0.205914    1.39399   
H -4.76744    3.65103    1.78045    0.758594  0.702056    0.980497  
H -3.12023    3.32015    1.24504    0.264283  0.309696   -0.464723  
H -0.98387    2.37017    0.916819   0.986108  0.313217   -0.0509123 
H  0.548213   0.852857   0.217104  -0.667572  0.326686   -0.329446  
H -0.912517  -1.8118    -0.0190539 -0.539294 -0.0710408  -0.395488  
H  0.408272  -3.85442   -0.285569   0.303266  0.373886   -0.175524  
H  2.59228   -4.91211   -0.486735   0.181097  0.318869    0.0717505 
H  4.50634   -1.11605   -0.0223065  0.677839  0.438572   -0.0151806 
H  2.29661   -0.0151793  0.103048   0.207825 -0.59829    -0.36783   
H -2.81499   -1.12866   -0.798376  -0.274207  0.726332    0.54158   
H -5.03728    0.0258102 -0.636137   0.312784 -0.123337    0.599222  
36
Energy=-234.156606466 Properties=species:S:1:pos:R:3:forces:R:3
C 1.94242  -2.8059   -4.86685    0.39628     0.0804528 -0.417071  
N 1.43186  -3.27252  -3.61376   -0.257395    0.308836   0.322519  
C 1.24295  -4.67756  -3.4233     0.123141   -0.449278  -0.218592  
C 1.26687  -2.42023  -2.55389    0.136996   -0.135031  -0.19679   
C 1.55139  -1.0448   -2.68152   -0.0845084  -0.0916052  0.47844   
C 1.43574  -0.188096 -1.61109   -0.244251   -0.0466243  0.0137889 
C 0.969377 -0.640358 -0.362828   0.294706    0.058417  -0.130705  
C 0.837125  0.197835  0.799982   0.225851    0.227615  -0.111981  
C 1.2435    1.4847    0.91447   -0.262137   -0.375708   0.161754  
C 1.12513   2.30588   2.09053    0.293772    0.489977  -0.0615956 
C 0.621932  1.86507   3.32126   -0.161064    0.0787184 -0.00295584
C 0.533473  2.70034   4.41264    0.290947    0.283872  -0.213748  
C 0.996295  4.01786   4.32219    0.137653   -0.280424  -0.504493  
N 0.935845  4.89425   5.44273    0.178171   -0.0494018 -0.455167  
O 0.398859  4.49298   6.45037   -0.190462   -0.0904277  0.416036  
O 1.43461   5.99565   5.31118    0.00555597  0.18557    0.142158  
C 1.53862   4.47675   3.11145   -0.397575   -0.147894   0.326908  
C 1.57468   3.64451   2.02233    0.0977857  -0.0278116 -0.176379  
C 0.686823 -2.00743  -0.253194  -0.161451   -0.117985  -0.250719  
C 0.826675 -2.89244  -1.30365    0.11023     0.695101   0.170087  
H 1.91688  -3.60974  -5.60792    0.0498164   0.055271   0.183907  
H 2.99121  -2.45238  -4.78296   -0.378784   -0.103032  -0.0188906 
H 1.3307   -1.99759  -5.27203   -0.00643004  0.102422   0.0614065 
H 1.92742  -5.06015  -2.66171    0.0134905  -0.110628   0.0478269 
H 0.220601 -4.93689  -3.13773   -0.0575907   0.140231   0.0557771 
H 1.45224  -5.19201  -4.36202    0.0227466  -0.029561   0.0930901 
H 1.88138  -0.643233 -3.61654    0.101318    0.0470231 -0.221622  
H 1.66687   0.860699 -1.7581    -0.023368   -0.169397   0.0387572 
H 0.410256 -0.299125  1.65691   -0.0968372  -0.0200519  0.081244  
H 1.70373   1.96547   0.0697778  0.0417308   0.108296  -0.14289   
H 0.26254   0.855591  3.3975    -0.0328886  -0.143846   0.127258  
H 0.14775   2.358     5.35189   -0.149334   -0.109127   0.206292  
H 1.87099   5.49721   3.04523    0.0900198   0.106462   0.0223534 
H 1.9686    4.05329   1.09425   -0.086758   -0.27605    0.121268  
H 0.317064 -2.38685   0.684283   0.00805434 -0.0475935  0.175627  
H 0.602533 -3.92411  -1.11793   -0.0274308  -0.146786  -0.1229    
36
Energy=-232.807024285 Properties=species:S:1:pos:R:3:forces:R:3
C -1.8748    4.8533    1.20236    -0.477969    0.413345  -0.0366698
N -0.64756   4.27217   1.65504    -0.395158   -0.359344   0.0540694
C -0.118023  4.73451   2.90108     0.354192   -0.105237   0.314589 
C -0.079427  3.20525   1.01015    -0.133899   -0.0491288  0.0917863
C -0.660985  2.67502  -0.16019     0.706252   -0.0854043  0.200632 
C -0.126582  1.57396  -0.788872    0.656024   -0.26943   -0.172024 
C  1.05697   0.971863 -0.323178   -1.39804    -0.833113   2.03458  
C  1.50734  -0.385347 -0.698765    0.884744   -0.593479  -1.17273  
C  1.61099  -1.61692  -0.144933    0.276579    2.00348    1.48258  
C  2.34256  -2.8112   -0.548596   -0.473634   -0.305099  -2.35856  
C  3.4374   -3.4964   -0.00632086 -0.488022    0.780923   0.19919  
C  3.99433  -4.58956  -0.631959   -0.557594   -0.316928  -0.438933 
C  3.43642  -5.07217  -1.82111    -0.466989    0.657477   0.389848 
N  3.97907  -6.21521  -2.47404    -0.0781314   0.0891492 -0.289153 
O  4.61174  -7.00412  -1.80917     0.201405   -0.139039   0.147851 
O  3.76722  -6.32262  -3.66682    -0.00137598 -0.0966422  0.0394343
C  2.31661  -4.42699  -2.36918     0.693609   -0.299501  -0.0246353
C  1.80547  -3.31173  -1.75677     0.097013   -0.168813  -0.125288 
C  1.62483   1.51245   0.837015   -0.146177    0.120276  -0.0491144
C  1.08872   2.59591   1.50408    -0.118412   -0.170305  -0.831536 
H -1.6741    5.79285   0.6799     -0.0361325   0.225499   0.0252128
H -2.57448   5.06944   2.03645     0.435783   -0.208195  -0.304808 
H -2.37683   4.20462   0.481998   -0.112949    0.14964    0.414888 
H  0.599865  5.5431    2.74068     0.0422159   0.139458   0.0695196
H -0.879256  5.07653   3.60644    -0.153908    0.0062359 -0.313414 
H  0.403737  3.90148   3.37383    -0.086146    0.227846   0.253478 
H -1.54519   3.11302  -0.573388   -0.0755059  -0.0340954 -0.23988  
H -0.609973  1.20221  -1.68505     0.0319584  -0.112363   0.145399 
H  1.95063  -0.202049 -1.6649      0.451239   -0.825366  -0.691321 
H  1.20157  -1.78644   0.83492    -0.31755     0.358059   0.585205 
H  3.87248  -3.13022   0.905067    0.117361    0.0659431  0.211745 
H  4.83185  -5.11015  -0.212761    0.243846   -0.0416059  0.124376 
H  1.90881  -4.79167  -3.29486    -0.075207   -0.119466  -0.0994252
H  0.960788 -2.82158  -2.23621     0.200087   -0.0114188  0.295529 
H  2.53729   1.08404   1.21573     0.0550654  -0.199985   0.0958031
H  1.58548   2.92732   2.39428     0.145425    0.106628  -0.0282236
36
Energy=-233.453161236 Properties=species:S:1:pos:R:3:forces:R:3
C  6.56448  -0.254092   2.46841   0.497      -0.284798   -0.136309  
N  5.49039   0.677166   2.30191  -0.437041   -0.0940036  -0.217181  
C  5.72289   2.05943    2.5872    0.397298    0.358182   -0.0198014 
C  4.30105   0.294031   1.7401    0.270424    0.0211868   0.0317208 
C  4.08365  -1.04388    1.35049  -0.477038    0.352901    0.0279134 
C  2.91195  -1.4301     0.741293 -0.844172   -0.0824695  -0.130717  
C  1.86022  -0.517229   0.539512 -0.492476    2.33091    -1.83289   
C  0.682462 -0.556273  -0.385161  0.38889    -2.16634     1.73993   
C -0.233371  0.31715   -0.867488  0.877134   -0.354276    0.552513  
C -1.48864  -0.0303533 -1.47994  -0.215486    0.370243   -0.375651  
C -2.00711  -1.32952   -1.55461   0.0450613  -0.0154247  -0.166546  
C -3.21337  -1.59793   -2.16246  -0.173199    0.46354     0.0646577 
C -3.97897  -0.550303  -2.68645   0.473045    0.443851    0.258928  
N -5.24098  -0.789791  -3.30078   0.343757   -0.398371    0.253712  
O -5.77809   0.122137  -3.88782  -0.206941    0.268579   -0.159074  
O -5.69539  -1.91292   -3.19484  -0.218757   -0.142852   -0.0935734 
C -3.50101   0.766377  -2.59417   0.00248074 -0.517371   -0.215289  
C -2.27601   1.00828   -2.02762   0.154969    0.155315    0.132524  
C  2.08954   0.806101   0.935695  0.861142    0.375969    0.72421   
C  3.26907   1.22454    1.51868  -0.419513   -0.530101   -0.0779236 
H  7.44938   0.25646    2.85864  -0.14809    -0.00283142 -0.135993  
H  6.84531  -0.739541   1.51057  -0.11906     0.202836    0.368032  
H  6.31416  -1.02947    3.19495  -0.106755   -0.135645   -0.0134703 
H  5.37189   2.68616    1.76323   0.116813    0.044072    0.0513516 
H  5.24436   2.39435    3.51069  -0.176173   -0.0708251   0.0545726 
H  6.79509   2.21959    2.70719  -0.0360602   0.0746589  -0.0535073 
H  4.83928  -1.78464    1.50767   0.165782   -0.148738    0.0464127 
H  2.7918   -2.46969    0.458781 -0.0165728   0.0954074  -0.114228  
H  0.474645 -1.61402   -0.423848 -0.582787   -0.406721   -0.798272  
H -0.040451  1.37246   -0.792783  0.00577292  0.258926   -0.0447384 
H -1.42383  -2.13911   -1.15665   0.00788203 -0.17069     0.0716056 
H -3.60545  -2.59367   -2.21681  -0.0384854  -0.268813   -0.0418423 
H -4.086     1.562     -3.01957  -0.108863    0.096547   -0.00362327
H -1.92826   2.039     -2.01092   0.0778035  -0.273314    0.120776  
H  1.30253   1.52965    0.806758  0.0360074   0.0617305  -0.0449497 
H  3.35776   2.26232    1.77209   0.0962059   0.0887317   0.176724  
36
Energy=-233.226939259 Properties=species:S:1:pos:R:3:forces:R:3
C  5.52172  -1.55117    3.47088   0.21895    -0.525978   -0.247473 
N  4.68147  -0.392505   3.45343  -0.597723   -0.14708     0.0425798
C  4.93167   0.651359   4.39886   0.397194    0.110581    0.316636 
C  3.74361  -0.203594   2.47277   0.0955668  -0.0743739  -0.0631633
C  3.55068  -1.16798    1.46193  -0.199254    0.630918    0.0423029
C  2.64599  -0.96705    0.444917 -0.976124    0.257971   -0.231481 
C  1.83363   0.181394   0.408569  0.270346    0.688519    1.11747  
C  0.793783  0.610062  -0.513709 -0.534192   -1.90789    -1.6641   
C -0.188851 -0.215872  -0.945587  1.92676     0.15001     0.0147316
C -1.05937  -0.0443092 -2.08942  -1.7958      0.976177   -0.166677 
C -0.74038  -0.0338411 -3.45338   0.348381    0.112826    0.819323 
C -1.68227   0.243691  -4.419    -0.898238    0.058957    0.19487  
C -3.0112    0.480087  -4.04982   0.735806   -0.412028    0.960458 
N -4.013     0.74212   -5.02713  -0.194723    0.424352   -0.556538 
O -4.8826   -0.0828433 -5.19432  -0.0416188  -0.0442651   0.15651  
O -3.92362   1.79204   -5.63443   0.0432412  -0.182906    0.0122413
C -3.36738   0.440789  -2.69255  -0.00696587  0.112638   -0.88043  
C -2.40615   0.209575  -1.74244   0.168751   -0.194688    0.030736 
C  2.0338    1.12731    1.42145   0.488865   -0.213114    0.36734  
C  2.9584    0.963346   2.43362  -0.0697855  -0.367902   -0.463599 
H  6.37443  -1.39734    2.80363   0.167119   -0.133125   -0.201073 
H  4.9838   -2.4613     3.13282   0.266694    0.532404    0.411495 
H  5.93946  -1.73794    4.46202  -0.279258    0.055434    0.0310779
H  5.22614   1.57232    3.88892   0.0345464   0.0959859   0.0407891
H  4.07183   0.86455    5.03855  -0.142785   -0.0449435  -0.0724688
H  5.7486    0.345779   5.05378   0.00328778  0.0662274  -0.0485987
H  4.12155  -2.07269    1.45876   0.133285   -0.132835   -0.120029 
H  2.534    -1.73683   -0.309997 -0.0395077   0.133      -0.0152847
H  0.937597  1.56045   -1.0032   -0.10528     0.190834    0.128331 
H -0.305281 -1.17872   -0.481002  0.0424526  -0.234474    0.318508 
H  0.278305 -0.212059  -3.74413   0.204995   -0.0630413  -0.071411 
H -1.43291   0.25036   -5.46109   0.177199    0.0298292  -0.231228 
H -4.38635   0.645771  -2.41711  -0.154572   -0.0302065   0.0590323
H -2.71963   0.225151  -0.700761  0.277063   -0.0478297  -0.191723 
H  1.42194   2.01335    1.43162  -0.0529361   0.135779   -0.048701 
H  3.05154   1.75121    3.1545    0.0882669  -0.00576852  0.209543 
36
Energy=-232.978472791 Properties=species:S:1:pos:R:3:forces:R:3
C  6.97111   -0.368808   0.605674   0.606387   -0.0628663 -0.174758  
N  5.88788   -0.0184182  1.47321   -0.176178    0.339504  -0.214748  
C  6.2053     0.709293   2.66338   -0.13865     0.059275   0.426262  
C  4.58294   -0.220926   1.10841    0.0231135   0.145338  -0.09451   
C  4.26301   -0.83494   -0.12028   -0.371526    0.0537345  0.588943  
C  2.95641   -0.999673  -0.518784  -0.568056   -0.124349   0.332958  
C  1.88729   -0.617617   0.312605   1.08392     2.05986   -0.734669  
C  0.506469  -0.474673  -0.173829  -1.1785     -0.607495   0.172345  
C -0.291776   0.500058  -0.670779   1.78177    -0.779477   1.5057    
C -1.7125     0.412091  -0.911046  -0.915115   -0.189152  -1.18201   
C -2.69058   -0.103394  -0.0508936  0.65293    -0.109479  -0.170923  
C -4.00998   -0.211231  -0.430551  -0.300598    0.561143  -0.596775  
C -4.41264    0.243602  -1.6912     1.09759     0.133748   0.137603  
N -5.77218    0.164656  -2.1069    -0.503438    0.039408   0.28262   
O -6.02013   -0.381308  -3.15816    0.096345    0.064165  -0.187807  
O -6.60184    0.652042  -1.36308    0.0495889  -0.129692  -0.00895254
C -3.46032    0.797841  -2.56098   -0.586648   -0.572966   0.255001  
C -2.14337    0.853235  -2.18321    0.253654    0.196676   0.223233  
C  2.22106   -0.0136378  1.53103    0.0154746  -0.14667   -0.123232  
C  3.52422    0.192366   1.93796   -0.364166   -0.637994  -0.744096  
H  7.39558   -1.33066    0.90677    0.193841   -0.0861828  0.0911014 
H  7.78688    0.383703   0.620295  -0.535398   -0.254192   0.0907243 
H  6.62818   -0.495058  -0.423017   0.25126     0.313563   0.157265  
H  6.76914    0.0876848  3.36381    0.110621   -0.0225532  0.00427213
H  6.7663     1.62913    2.48121    0.136048   -0.0549164 -0.241482  
H  5.26678    0.996854   3.13892    0.584311    0.0591724  0.159683  
H  5.03765   -1.17074   -0.777235  -0.00138344 -0.171022  -0.165486  
H  2.7606    -1.47617   -1.47252   -0.0792539   0.16458    0.0567587 
H  0.0869898 -1.44703    0.031295  -0.989286   -0.318402  -0.311022  
H  0.119986   1.47928   -0.83824    0.262493    0.201668  -0.235337  
H -2.38846   -0.456751   0.917551   0.0551723  -0.0630288  0.202662  
H -4.75424   -0.606291   0.231408  -0.123455   -0.148053   0.209404  
H -3.77538    1.12398   -3.53594   -0.0373582   0.0808685 -0.124848  
H -1.43387    1.25589   -2.90298   -0.0142267  -0.0915795  0.317102  
H  1.42855    0.281359   2.1977    -0.171196    0.162286   0.00250676
H  3.67989    0.678919   2.88035   -0.200084   -0.06492    0.0945062 
36
Energy=-233.238580827 Properties=species:S:1:pos:R:3:forces:R:3
C  3.61003   3.80795   3.78435    0.0817021  -0.103171   0.597143  
N  2.87506   3.88079   2.55819    0.00379687 -0.083079   0.186807  
C  2.67322   5.17629   1.98585   -0.36183     0.350099  -0.0966739 
C  2.51706   2.75714   1.8609     0.164448   -0.013166   0.0279466 
C  2.82285   1.47204   2.35492   -0.303513    0.245315  -0.682599  
C  2.51137   0.338224  1.64035   -0.619313   -0.705113  -0.85994   
C  1.81983   0.414747  0.417201  -0.351068    1.4639    -0.745746  
C  1.3889   -0.520893 -0.645109   0.0765708  -2.14391    1.68264   
C  0.170302 -1.10563  -0.730965   1.16428     0.493778   0.255219  
C -0.145276 -2.28533  -1.49362   -0.849986   -0.127926  -0.782907  
C  0.790948 -3.20523  -1.983     -0.0418193   0.336244  -0.034467  
C  0.41519  -4.29528  -2.73612   -0.637155   -0.0735072 -0.0596823 
C -0.9399   -4.53258  -2.99237    0.00933313  0.690095   0.656015  
N -1.36297  -5.6651   -3.74457    0.31129    -0.0931466 -0.335982  
O -2.31893  -6.29385  -3.3502    -0.233091    0.0451845  0.0705062 
O -0.724833 -5.92434  -4.74693    0.060344   -0.102924   0.0512306 
C -1.90328  -3.64692  -2.48431    0.410027   -0.454702  -0.30563   
C -1.50649  -2.54143  -1.77679    0.0525652   0.169781   0.256889  
C  1.51934   1.69727  -0.0577693  0.0341354   0.548739   0.662576  
C  1.85083   2.85057   0.625077   0.175234   -0.454005   0.25836   
H  3.41398   2.84905   4.27227   -0.0804676   0.381726   0.151061  
H  3.33597   4.61492   4.49545    0.028869   -0.349978  -0.531936  
H  4.68665   3.84616   3.60777    0.226495    0.170737  -0.00238711
H  3.00701   5.96738   2.66237    0.008567   -0.254371  -0.05971   
H  3.17272   5.30508   1.02257    0.212441   -0.052319  -0.00346287
H  1.60424   5.30349   1.81047   -0.179838    0.273299  -0.0222126 
H  3.32196   1.35608   3.29399    0.121989   -0.190864   0.0774589 
H  2.76773  -0.627373  2.06096   -0.0229425   0.0256485 -0.125164  
H  2.22039  -0.952689 -1.17961    0.0751881  -0.0666467 -0.353014  
H -0.64811  -0.695439 -0.166681  -0.128995    0.129064   0.166507  
H  1.83322  -3.02825  -1.79229    0.183801   -0.0747594  0.064246  
H  1.1355   -4.996    -3.10804    0.234707   -0.116398  -0.112598  
H -2.94033  -3.82536  -2.70538   -0.144392   -0.0571975  0.0222241 
H -2.28416  -1.86217  -1.43413    0.316705   -0.0381822  0.00954478
H  0.980745  1.79363  -0.985219  -0.00692083  0.0301571 -0.152835  
H  1.59416   3.78771   0.172362   0.00883773  0.201596   0.0705761 
36
Energy=-232.969713481 Properties=species:S:1:pos:R:3:forces:R:3
C  3.50108   -3.80224   3.7655     0.041191    0.295082    0.492619  
N  3.24161   -3.76393   2.35831   -0.44505    -0.0565805  -0.135152  
C  3.53821   -4.93282   1.5888     0.452071   -0.315502   -0.1827    
C  2.58581   -2.71224   1.77451   -0.130365    0.0111768   0.100702  
C  2.17197   -1.60326   2.54129   -0.00349834 -0.266447   -0.654757  
C  1.4703    -0.563931  1.97507   -0.401731    0.788755   -0.993064  
C  1.19233   -0.538269  0.595844   0.4586     -1.40344    -0.890088  
C  0.450179   0.335235 -0.334345   0.0714452   2.46212     1.52633   
C  0.971367   1.41641  -0.961777  -0.426578   -1.05901     1.31297   
C  0.228374   2.5201   -1.51817   -0.24222     0.427838   -1.61456   
C -0.923197   3.1089   -0.98018    0.316162   -0.628148   -0.0485958 
C -1.59946    4.11495  -1.63373    0.424844    0.509725   -0.641619  
C -1.11229    4.60767  -2.84952    0.720988   -1.00633     0.54039   
N -1.77853    5.65958  -3.54016   -0.330986    0.765782   -0.0505597 
O -2.47624    5.37131  -4.48611    0.0850015  -0.0944307  -0.0477675 
O -1.60406    6.78836  -3.12236   -0.044352   -0.230857   -0.0444874 
C  0.0598854  4.061    -3.39519   -0.854978    0.31381     0.0557991 
C  0.692696   3.02778  -2.75322    0.204343   -0.0783616   0.317144  
C  1.61357   -1.64418  -0.152674   0.519192   -0.456349    0.493725  
C  2.28993   -2.71402   0.398901  -0.157194    0.5504      0.360634  
H  2.63039   -3.42211   4.30716    0.0378805  -0.0158415   0.120509  
H  4.37701   -3.18268   4.04986   -0.272709   -0.264227   -0.153022  
H  3.6613    -4.82154   4.12201    0.122004    0.0601923  -0.24126   
H  3.46701   -5.83867   2.19649   -0.0573693   0.112646   -0.00323529
H  2.89064   -5.0447    0.715798  -0.0460452  -0.0850571   0.37697   
H  4.5607    -4.84764   1.21877    0.286581   -0.241973   -0.169098  
H  2.38332   -1.5585    3.58902    0.0607309   0.0695915   0.189955  
H  1.17273    0.266056  2.6056    -0.0560286  -0.0326357  -0.113022  
H -0.620993   0.237153 -0.253777  -0.274044   -0.00887464 -0.231327  
H  2.03969    1.53094  -1.00704    0.270005   -0.079169   -0.00522045
H -1.30441    2.73417  -0.0483637 -0.068091   -0.0451005   0.201084  
H -2.47994    4.56197  -1.21769   -0.238698    0.0148117   0.171495  
H  0.413902   4.43089  -4.34073    0.101245    0.056018   -0.114442  
H  1.57625    2.6095   -3.23068   -0.176313   -0.0147887   0.274315  
H  1.4278    -1.65348  -1.21331   -0.0847182  -0.039745   -0.128411  
H  2.55601   -3.52313  -0.251954   0.138684   -0.015076   -0.0722539 
36
Energy=-232.866027188 Properties=species:S:1:pos:R:3:forces:R:3
C -2.77378   2.0958     3.88077   -0.495433  -0.195622   0.231851   
N -1.9096    2.55998    2.83833   -0.369885  -0.0500445 -0.515417   
C -1.80531   3.97324    2.64277    0.263643   0.431081   0.0835495  
C -1.09585   1.70731    2.13995   -0.0635802  0.0801275  0.165604   
C -1.11579   0.319986   2.39288    0.385283   0.346622  -0.464265   
C -0.268868 -0.539813   1.73211    0.786405  -0.42996   -0.784864   
C  0.607091 -0.0756138  0.733412   1.47801    1.82123   -0.830834   
C  1.80459  -0.609663   0.0092239 -1.21479   -2.32281   -0.287562   
C  2.26208  -0.408968  -1.24961   -0.534419   1.2996     1.29756    
C  3.2325   -1.10783   -2.07675    0.364964  -2.03196    0.396161   
C  4.61759  -0.915582  -2.15914   -0.584353   0.350283   0.0459407  
C  5.43125  -1.77596   -2.8622    -0.31343   -0.498903  -0.321994   
C  4.88337  -2.90518   -3.48102   -0.712146   0.335625   0.457909   
N  5.6995   -3.82821   -4.19471    0.335946   0.301518   0.0917265  
O  5.21415  -4.8835    -4.53458   -0.0797378 -0.183181  -0.0869773  
O  6.84425  -3.48422   -4.41915    0.0894401 -0.128255  -0.0718525  
C  3.50316  -3.14273   -3.38514    0.59995    0.230669  -0.374095   
C  2.7027   -2.2494    -2.7208    -0.133139   0.145802   0.0495511  
C  0.612016  1.30344    0.490666  -1.05236    0.668826   0.342885   
C -0.204681  2.19002    1.16391    0.0872546 -0.721453  -0.0369614  
H -3.21145   1.13531    3.59457   -0.207844   0.186066  -0.00869522 
H -3.60516   2.8001     4.09228    0.605714  -0.262089  -0.271718   
H -2.22173   1.91635    4.80532    0.062255   0.127219   0.244844   
H -1.43258   4.19122    1.63854   -0.334742   0.114247   0.265358   
H -2.74569   4.50946    2.79157   -0.0940858 -0.333301  -0.0457896  
H -1.09313   4.37114    3.36673    0.209016   0.335156   0.0936816  
H -1.78357  -0.0893951  3.1215    -0.0564504 -0.142014   0.143883   
H -0.320467 -1.59795    1.96166    0.1013     0.0475595 -0.0188767  
H  2.09791  -1.50073    0.541649   0.729052  -0.417228  -0.133634   
H  1.9375    0.46098   -1.79211   -0.54592    0.426475  -0.116623   
H  5.04496  -0.0495724 -1.6886     0.125941   0.120654   0.186755   
H  6.4903   -1.62428   -2.92202    0.254682   0.101939  -0.0147714  
H  3.08832  -4.00092   -3.88275   -0.0306083 -0.157253  -0.00695548 
H  1.63418  -2.45326   -2.70336    0.226071   0.202742   0.190207   
H  1.26173   1.6928    -0.274713   0.0655803  0.118579   0.105322   
H -0.116514  3.2303     0.920766   0.0524262  0.0820502 -0.000907365
36
Energy=-232.996214051 Properties=species:S:1:pos:R:3:forces:R:3
C  5.30088   4.07859  -0.0201283  0.149527   0.440768   -0.373097  
N  4.51018   3.51676   1.03239    0.101766  -0.182435   -0.0783874 
C  4.65097   4.06781   2.34513    0.087456  -0.174536    0.441051  
C  3.52917   2.59735   0.769249  -0.0449966  0.13481    -0.00913756
C  3.3015    2.13963  -0.545179  -0.301596  -0.0212885   0.542215  
C  2.2879    1.25335  -0.828476  -0.438623  -0.916935    0.253169  
C  1.47838   0.721549  0.192336   0.368211   0.46814     0.945205  
C  0.379942 -0.235536  0.185599  -0.449809  -1.25071    -2.24319   
C  0.464185 -1.44489  -0.418231   1.3715    -0.80971    -0.547703  
C -0.466632 -2.51299  -0.786133  -2.18155    1.53328     1.22802   
C -0.333312 -3.89412  -0.978277   0.658913   0.844136   -0.02137   
C -1.4224   -4.7058   -1.20556   -0.820705   0.394892    0.0477073 
C -2.71129  -4.16082  -1.20322    1.01722    0.86032     0.198418  
N -3.85795  -4.97738  -1.41712   -0.53525   -0.623002    0.217469  
O -4.26273  -5.10905  -2.55005    0.0463222  0.0857972  -0.0344301 
O -4.3534   -5.49819  -0.436078   0.0965242  0.123343   -0.182492  
C -2.87807  -2.78533  -0.97781   -0.159769  -0.743535   -0.461481  
C -1.77832  -1.9858   -0.800516  -0.405475  -0.277155   -0.0778803 
C  1.71962   1.18223   1.49246    0.44235    0.422387   -0.0132804 
C  2.70892   2.09601   1.79672   -0.234282  -0.246918   -0.639183  
H  6.16745   4.60031   0.395619  -0.187372  -0.0103029   0.0568499 
H  4.72575   4.80536  -0.630872   0.193525  -0.247128    0.157018  
H  5.69804   3.30345  -0.678289  -0.0674005 -0.0222119  -0.00247362
H  5.66618   4.43622   2.51404   -0.111914  -0.0469274  -0.126361  
H  3.94553   4.87511   2.55637   -0.0714559  0.176395   -0.117277  
H  4.45062   3.27269   3.06437    0.272776   0.132443    0.164773  
H  3.90724   2.48975  -1.35444    0.0607271  0.125133   -0.178035  
H  2.15127   0.931504 -1.85451   -0.0999957 -0.00496224  0.109202  
H -0.584561  0.131896  0.499046   0.0249461  0.0178574   0.454434  
H  1.42153  -1.79178  -0.76411    0.933558   0.456689    0.0922236 
H  0.653251 -4.31919  -0.983775   0.21713   -0.154489    0.0754835 
H -1.31483  -5.76183  -1.35189    0.165895  -0.233541   -0.0723    
H -3.87057  -2.37223  -1.00011   -0.159564   0.0685802   0.0593418 
H -1.95195  -0.920202 -0.666523   0.168647  -0.352669   -0.0406632 
H  1.12664   0.788365  2.30041   -0.129568  -0.0221073   0.0898841 
H  2.80586   2.40187   2.81951    0.0223311  0.0555968   0.086269  
36
Energy=-233.151405843 Properties=species:S:1:pos:R:3:forces:R:3
C  4.96135     0.804707  4.22864   0.30064    0.16708      0.533082  
N  4.69293    -0.365415  3.44924  -0.685164  -0.0647891   -0.618098  
C  5.25433    -1.61115   3.87256   0.570484  -0.0813187    0.317553  
C  3.78785    -0.346282  2.42092  -0.0671501  0.0291779    0.21415   
C  3.12758     0.846989  2.06148  -0.287205  -0.555709    -0.455522  
C  2.18142     0.868012  1.06273   0.135668  -0.160578    -0.22872   
C  1.88077    -0.288313  0.319289 -0.0512306  0.258087     0.578712  
C  0.889085   -0.334824 -0.723143 -1.14393    0.493767    -0.575712  
C  0.00108831  0.637472 -1.03994   0.873169   1.19369      0.330016  
C -1.02969     0.804475 -2.0595   -0.475594  -2.4647      -0.652292  
C -1.14761     1.7185   -3.11444   0.361113  -0.0276977    0.940119  
C -2.1243      1.59623  -4.07762  -0.582076  -0.721549     0.040799  
C -3.00516     0.509408 -4.044     1.03362   -0.0230634    0.922769  
N -4.00663     0.342322 -5.04226  -0.698881   0.167002    -0.401767  
O -3.73077    -0.301491 -6.02924   0.0781807 -0.0335531    0.0317281 
O -5.08404     0.865608 -4.83129   0.216306  -0.103399    -0.0243757 
C -2.88786    -0.441954 -3.01845  -0.516796   0.633951    -0.572942  
C -1.93947    -0.277499 -2.04191  -0.0116304 -0.000927762 -0.101408  
C  2.54778    -1.46392   0.685077  0.217921   0.141088    -0.0447671 
C  3.47666    -1.51706   1.70518  -0.617623   0.67097     -0.469428  
H  6.02045     1.06827   4.159     0.152132  -0.0842256    0.0956644 
H  4.71493     0.662736  5.30153   0.0366925 -0.0528606   -0.448424  
H  4.40692     1.66638   3.852     0.191673  -0.302841     0.365018  
H  4.9158     -1.87624   4.87757  -0.0434924 -0.020273     0.0872918 
H  5.01897    -2.43527   3.19475   0.133432   0.355016     0.391079  
H  6.34052    -1.51364   3.89119   0.215754  -0.0450411    0.135419  
H  3.34033     1.76098   2.57506  -0.13076    0.224888    -0.088141  
H  1.70006     1.80926   0.823258  0.0454083 -0.158617     0.025398  
H  0.855352   -1.27361  -1.25329  -0.0362279 -0.0862787   -0.274113  
H  0.0120746   1.55789  -0.483898  0.556016   0.366588     0.526258  
H -0.476412    2.55668  -3.14542   0.197968   0.14733     -0.0902445 
H -2.21005     2.29827  -4.88258   0.055801   0.261943    -0.124348  
H -3.58348    -1.26134  -2.98844  -0.0546009 -0.169533    -0.00888274
H -1.90865    -1.01839  -1.24584   0.190608   0.261394    -0.158593  
H  2.35085    -2.3657    0.130511 -0.103364  -0.148262    -0.0627518 
H  3.92199    -2.46743   1.92322  -0.0568643 -0.0667628   -0.134526  
36
Energy=-233.617787861 Properties=species:S:1:pos:R:3:forces:R:3
C  3.81958     3.92181   3.35364  -0.0290376  1.10785    0.0926496
N  2.63801     3.12767   3.54145   0.654147   0.885165  -0.0115453
C  2.08477     3.07309   4.85428  -1.30883   -0.0302421 -0.0984204
C  2.32929     2.17378   2.60899  -0.25002   -1.40256    0.333731 
C  2.03874     2.4749    1.28779  -0.324654  -0.0770292 -0.0617918
C  1.61668     1.54364   0.370227  0.200163  -0.277445  -0.147416 
C  1.4915      0.181091  0.697739 -0.0983539  0.348141   0.660376 
C  1.05217    -0.862608 -0.195133  0.468569  -0.599262   0.875674 
C  0.504011   -0.658191 -1.39139  -0.3883     0.328304  -0.435649 
C  0.113551   -1.62282  -2.36464  -0.541326  -0.95194   -0.327701 
C  0.300626   -3.01548  -2.18734   0.555177   0.631336   0.580981 
C  0.00663883 -3.92535  -3.14984  -0.115159  -0.511574  -0.818528 
C -0.592192   -3.48284  -4.3339   -0.0826814  0.66596    0.0176189
N -0.890423   -4.47179  -5.32699   0.0140682  1.30504   -0.543273 
O -0.734908   -5.63127  -5.02243  -0.155912  -0.382142  -0.285849 
O -1.24512    -4.04608  -6.42528   0.0873812 -0.645913   0.572114 
C -0.872752   -2.10616  -4.54385   0.546605  -1.15449    1.05347  
C -0.520447   -1.2023   -3.54609  -0.257312  -0.220668  -0.770643 
C  1.77159    -0.127547  2.04439   0.353965   0.250971  -0.0976529
C  2.20677     0.816859  2.96079  -0.243295  -0.502388  -0.44344  
H  4.71129     3.48576   3.79863   0.181113  -0.40579    0.146854 
H  3.74214     4.93602   3.80849  -0.333142  -0.538785  -0.219342 
H  4.00682     4.06156   2.29644   0.0286409 -0.0260281 -0.212951 
H  1.54078     2.13923   4.92715  -0.0524329 -0.238658   0.363244 
H  2.78706     3.16337   5.65936   0.550412  -0.016413   0.261779 
H  1.30141     3.85784   4.98528   0.517289  -0.069725  -0.0955307
H  1.99191     3.49434   1.01105   0.287229   0.861312  -0.319421 
H  1.43663     1.92883  -0.620691 -0.170593  -0.272966  -0.148931 
H  1.18396    -1.8963    0.171157  0.0458352  0.663886  -0.147883 
H  0.265877    0.346233 -1.67821   0.114181   0.472266  -0.135738 
H  0.757237   -3.37229  -1.27888   0.0670491  0.0622056  0.103036 
H  0.272257   -4.98919  -3.0889   -0.283351   0.569248   0.220072 
H -1.34941    -1.84765  -5.46311  -0.15099    0.310456  -0.234088 
H -0.751732   -0.150841 -3.71737   0.19175   -0.261685   0.167609 
H  1.69501    -1.15249   2.37159  -0.0212643 -0.107924  -0.0149384
H  2.46888     0.444371  3.93983  -0.0569178  0.231487   0.121525 
36
Energy=-232.494521349 Properties=species:S:1:pos:R:3:forces:R:3
C -3.55625   2.73216    2.36321    0.0271197  0.530944    0.406448  
N -2.95148   1.43816    2.21456   -1.36886    0.927212   -0.87202   
C -3.42294   0.393247   3.06322    1.39517   -1.21702     0.0416307 
C -1.7603    1.337      1.54707    1.29585   -0.760007    0.538965  
C -1.60984   1.68271    0.213461   0.116585  -0.174739    0.108358  
C -0.453075  1.47985   -0.499329   1.18246    0.0836636  -0.232677  
C  0.701702  0.939649   0.0957691 -0.406293  -2.74987     1.54565   
C  1.95041   0.295971  -0.432166  -0.150999   3.29133    -1.67742   
C  2.51915  -0.902062  -0.552728  -1.22712   -0.719965    0.612017  
C  3.62925  -1.31721   -1.35617    1.29384    0.680694   -0.458476  
C  4.14984  -2.63415   -1.38038   -1.10364    0.458189    0.906468  
C  5.32547  -2.94924   -1.97981    1.05261   -0.0050679  -0.657325  
C  6.01026  -1.95318   -2.68361   -0.314565   0.805854    0.324258  
N  7.26342  -2.30646   -3.28279   -0.693656  -0.613029   -0.588512  
O  8.15328  -1.48826   -3.28183    0.202157  -0.0101236  -0.0828494 
O  7.29647  -3.42131   -3.80174    0.390906   0.757685    0.461448  
C  5.50389  -0.628012  -2.75835   -0.168833  -1.60309     0.497627  
C  4.31379  -0.339159  -2.09742    0.825661   0.109165   -0.648334  
C  0.548802  0.572669   1.44822   -0.740729   0.44801     0.299317  
C -0.618928  0.790493   2.16238    0.476787   0.0943026  -0.156923  
H -3.35528   3.40813    1.53496    0.116551  -0.255108   -0.238916  
H -3.18976   3.27254    3.2661    -0.0439385 -0.309765   -0.124827  
H -4.62995   2.63651    2.46461   -0.287852  -0.0647383  -0.0246667 
H -2.67298   0.298029   3.83899   -0.104564  -0.339559    0.956364  
H -4.39529   0.528269   3.49428   -0.313293   0.448013   -0.059153  
H -3.40631  -0.594485   2.54287   -0.157038   0.645794   -0.0135522 
H -2.47302   1.97516   -0.322665  -0.63311    0.558633   -0.397203  
H -0.486757  1.80732   -1.52614    0.318458  -0.24858    -0.228417  
H  2.45619   1.18126   -0.857041   0.41969   -0.606424   -0.517625  
H  2.08382  -1.7283    -0.0276939 -0.586724  -0.426577    0.223119  
H  3.63164  -3.41331   -0.84608   -0.173221  -0.00740053  0.187248  
H  5.81515  -3.92823   -1.89148   -0.528122   0.405541   -0.131597  
H  6.07142   0.0716882 -3.33054    0.0379003  0.41778    -0.116424  
H  3.93262   0.679375  -2.17284    0.103429  -0.401765    0.128998  
H  1.39098   0.148985   1.97231    0.0421659 -0.079459   -0.0136001 
H -0.587193  0.543417   3.21306   -0.294775  -0.0705309   0.00259471
36
Energy=-233.156240961 Properties=species:S:1:pos:R:3:forces:R:3
C  7.02818  -0.0834907 -0.605633   0.0546083   0.275409    -1.05088   
N  6.08079   0.47138    0.319984   0.619603    1.06705     -1.00953   
C  6.59785   1.05901    1.51317   -1.2699     -0.850829     1.49      
C  4.75873   0.13291    0.20917   -0.927049   -0.445399     0.968568  
C  3.99127   0.438736  -0.903547  -0.0476624   0.108634     0.149608  
C  2.63924   0.208156  -0.982077  -0.457144   -0.33681      0.137282  
C  1.92881  -0.410852   0.0627095  0.984705    1.24472      0.549405  
C  0.484521 -0.536319   0.151763  -0.280356   -1.58824     -0.0984794 
C -0.464871  0.35462   -0.127818   0.836033    0.771299     0.0421091 
C -1.87801   0.196201  -0.228944  -1.58458    -0.635719     0.491389  
C -2.58316  -0.698713   0.612379   1.10878    -0.142668    -0.228339  
C -3.90798  -0.953543   0.468841  -1.06569    -0.175981    -0.350496  
C -4.63137  -0.236075  -0.489461   0.520579    0.450123    -0.306675  
N -6.02864  -0.529057  -0.611928   0.362419    0.573663    -1.16324   
O -6.52932  -1.21968    0.244627  -0.44475    -0.0339599   -0.00914903
O -6.59113  -0.0791926 -1.60918    0.0282529  -0.374517     0.848     
C -3.99666   0.728828  -1.31661    0.0958682  -1.11914      1.3123    
C -2.62867   0.93182   -1.16168   -0.479737    0.176107    -0.203172  
C  2.70241  -0.710155   1.2025     0.0920038  -0.291144    -0.477379  
C  4.06814  -0.48336    1.26903   -0.453907   -0.128715    -0.0714316 
H  8.06516   0.14193   -0.366514  -0.139062    0.143181     0.386166  
H  6.8891    0.289808  -1.64622   -0.146795   -0.0989879    0.468429  
H  6.91811  -1.16012   -0.63731    0.0538653  -0.47108     -0.059214  
H  6.92132   0.215644   2.11102    0.754304   -0.0904723    0.821738  
H  7.39129   1.77243    1.40836    0.301131    0.223443    -0.542106  
H  5.78478   1.52809    2.11778    0.387774   -0.116508    -0.671462  
H  4.43697   1.01635   -1.66889    0.470243    0.18612     -0.809897  
H  2.18142   0.493529  -1.91571   -0.445693   -0.000136035  0.0977947 
H  0.196961 -1.56787    0.422444  -0.120528    0.434321    -0.145301  
H -0.179507  1.37843   -0.262791   0.472471    0.442539    -0.540286  
H -2.04048  -1.25598    1.35807    0.213843    0.017947     0.0458531 
H -4.4427   -1.74263    1.01422    0.379344    0.548823    -0.0429703 
H -4.61799   1.25059   -2.00999   -0.00234333  0.284667    -0.308871  
H -2.15803   1.68294   -1.79627    0.0369948  -0.30403      0.209444  
H  2.22643  -1.18421    2.04639   -0.114144    0.00184533   0.0770436 
H  4.56522  -0.830955   2.16237    0.20651     0.254447    -0.00623995
36
Energy=-233.242850792 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66476   0.990404  -1.65997   0.603966   0.00273662  0.769222  
N  5.76535  -0.118385  -1.81412  -0.300012  -0.166359    0.437093  
C  6.08944  -1.19762   -2.69199   1.50633    1.176      -1.35631   
C  4.46071   0.0211466 -1.4228   -1.2566    -0.137677   -0.612685  
C  4.08735   0.262302  -0.110129 -0.144209  -0.215554    0.0716166 
C  2.78183   0.29082    0.316627 -0.341398   0.209869   -0.0604464 
C  1.7051    0.121367  -0.572987  0.728647  -0.686908   -0.26515   
C  0.31167   0.08767   -0.200402 -0.268573   0.452416   -1.07651   
C -0.16106  -0.14373    1.02282   0.331765   0.169415    1.24197   
C -1.48327   0.0443546  1.53898  -1.26602   -0.115254   -0.476195  
C -1.83918  -0.0538746  2.90632   1.34458   -0.351777   -0.54405   
C -3.12753  -0.0790664  3.33085  -1.29514    0.0764216   0.0954654 
C -4.14929   0.0912484  2.39096   0.484352  -0.214492   -0.824871  
N -5.49994   0.0315806  2.86672   0.101182   1.06908     0.307849  
O -6.27481  -0.711685   2.31134  -0.17236    0.0113794   0.0339017 
O -5.76048   0.801744   3.78989  -0.0408066 -0.862818   -0.520279  
C -3.85566   0.267277   1.01224   0.491574  -0.209894    1.6188    
C -2.52205   0.249055   0.615048 -1.06664    0.178245   -0.0141897 
C  2.08034  -0.139044  -1.90661   0.210564   0.409598    0.120617  
C  3.39993  -0.155809  -2.33024  -0.591632  -0.0162026   0.153696  
H  7.45812   1.02071   -2.4036   -0.162084  -0.260466   -0.288446  
H  7.19432   0.990202  -0.679623 -0.31375   -0.157267   -0.265494  
H  6.11192   1.91927   -1.72187  -0.145747   0.258486   -0.0340269 
H  7.04462  -1.57945   -2.35264   0.263823  -0.5337      0.133366  
H  5.38674  -1.99786   -2.81584  -0.49541    0.0199062   0.427909  
H  6.30819  -0.766767  -3.69855  -0.202332  -0.398273    0.0226903 
H  4.8459    0.272923   0.62643   0.683002   0.36629     0.567158  
H  2.64968   0.497601   1.36662  -0.384834  -0.082193    0.0542374 
H -0.394446  0.29519   -1.02405   0.507106  -0.0051922   0.418494  
H  0.522982 -0.468249   1.78085   0.546005   0.0462007   0.322925  
H -1.06309  -0.181617   3.64284   0.240296  -0.0725845  -0.00809461
H -3.42772  -0.294458   4.36502   0.376235   0.337805   -0.461706  
H -4.68684   0.411829   0.358564 -0.112284   0.0335066  -0.429745  
H -2.31225   0.395971  -0.44457  -0.0357427 -0.145321    0.423358  
H  1.30925  -0.28247   -2.64708  -0.114534  -0.0268676  -0.0328883 
H  3.55759  -0.283385  -3.39082   0.290691  -0.15856     0.0507206 
36
Energy=-232.955567528 Properties=species:S:1:pos:R:3:forces:R:3
C  2.29777  -5.7235   -0.516055 -0.868267   -0.176004   -0.285138  
N  2.90902  -4.58641   0.113066 -0.0946782  -1.06587    -0.50258   
C  3.98653  -4.8414    1.01116   0.867322    1.20333    -0.0611082 
C  2.23554  -3.39459   0.139227 -0.256297    0.978735    1.17423   
C  1.8813   -2.70166  -1.00752   0.195542   -0.00135894  0.119997  
C  1.30855  -1.45301  -0.995632 -0.423834    0.467466    0.340357  
C  0.989504 -0.792935  0.205191  1.76246    -0.708681    0.0493791 
C  0.567227  0.592918  0.335194 -1.56973     0.359826    0.156839  
C  1.05457   1.69812  -0.225433  0.841283   -1.51251    -0.192694  
C  0.543735  3.02872  -0.314776 -1.17184     2.01774     0.604394  
C  0.719758  3.94813   0.748061  0.212756   -1.2281      0.00677433
C  0.117129  5.16334   0.776555 -0.68621     0.977574   -0.163115  
C -0.636869  5.56677  -0.330303  0.1128     -0.680757   -0.427546  
N -1.25727   6.85669  -0.263947 -0.640531   -0.551148   -1.06881   
O -1.08046   7.51013   0.737584 -0.145451    0.40602    -0.0884996 
O -1.95333   7.17127  -1.22822   0.487387    0.168183    0.840196  
C -0.79255   4.71945  -1.45985   0.795929    0.45271     1.53144   
C -0.188463  3.4661   -1.43157  -0.224298    0.242623   -0.165886  
C  1.36161  -1.48744   1.37411  -0.368704   -0.233038   -0.337023  
C  1.92975  -2.7515    1.35287  -0.390419    0.486519   -0.0655213 
H  2.40952  -5.7457   -1.59788   0.262502    0.10051    -0.277037  
H  1.19778  -5.76451  -0.343302  0.465434    0.155281    0.121133  
H  2.71604  -6.63905  -0.11721   0.129041   -0.118132    0.0549481 
H  3.94959  -4.06745   1.7681    0.169645   -0.0560861   0.461823  
H  3.99407  -5.81238   1.46575  -0.234679   -0.473067    0.175487  
H  4.97021  -4.68495   0.506627 -0.378664   -0.292163    0.00187317
H  2.20641  -3.0848   -1.93786  -0.0348144  -0.507639   -0.809505  
H  1.08332  -1.04532  -1.96814  -0.0675498   0.440798    0.0823024 
H -0.353784  0.653777  0.941904  0.289754    0.283901   -0.304963  
H  2.01288   1.64822  -0.701874  0.516122   -0.428238   -0.554509  
H  1.30115   3.65348   1.60612   0.0807549  -0.229605    0.0522063 
H  0.125755  5.83118   1.6483    0.276514   -0.38435    -0.468435  
H -1.36482   5.10461  -2.27423  -0.157814   -0.0909871  -0.380887  
H -0.308196  2.83167  -2.30995   0.0503495   0.00680056  0.392282  
H  1.15133  -1.04318   2.33423   0.00167262  0.121009    0.0662474 
H  2.09393  -3.21557   2.31394   0.196519   -0.131278   -0.0786569 
36
Energy=-232.928107507 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8448   -1.19889   0.486661    -0.026613   0.450551   0.931879  
N  5.71369  -1.93791   0.000134168  0.059701  -0.356319   1.30409   
C  5.95801  -3.18144  -0.657269    -0.502461   0.638478  -2.05455   
C  4.50185  -1.31148  -0.11697     -0.953251   0.0871225 -1.02738   
C  3.81355  -0.789163  0.966584    -0.233765  -0.192515  -0.0309397 
C  2.54813  -0.261167  0.88142     -0.223371   0.350681  -0.275812  
C  1.86313  -0.166374 -0.343837     0.771173  -0.998269  -0.00202313
C  0.522887  0.338368 -0.515777    -0.157714   0.315893  -0.721704  
C -0.373821  0.494999  0.456162     1.30775    0.0533908  0.25552   
C -1.62568   1.17822   0.364021    -2.23465    0.579885  -0.6961    
C -1.92009   2.46975   0.865212     1.44422   -1.0877     0.253462  
C -3.17349   2.98907   0.86873     -1.65354    0.15057   -0.075774  
C -4.20587   2.25968   0.269911     0.814243  -1.16501   -0.297728  
N -5.52482   2.81992   0.283883    -0.60133   -0.0305127  0.999039  
O -5.86148   3.46895  -0.678792    -0.210872  -0.103809   0.0933986 
O -6.1823    2.63576   1.30716      0.476412   0.231788  -1.1206    
C -3.96183   0.988575 -0.315579     0.35732    1.73776    0.74531   
C -2.66886   0.476581 -0.263781    -0.60801    0.171603  -0.110664  
C  2.55326  -0.70997  -1.44629      0.209503   0.338707   0.275024  
C  3.83406  -1.23143  -1.35295     -0.495155   0.24273   -0.0178447 
H  7.66821  -1.82104   0.830534    -0.136039  -0.375895  -0.135772  
H  6.59515  -0.551104  1.35819     -0.164573  -0.38652   -0.560957  
H  7.2192   -0.54945  -0.294568     0.301203   0.341284  -0.354035  
H  6.75011  -2.9561   -1.36091      0.678286  -0.563045  -0.424603  
H  6.21867  -4.03017  -0.0562575    0.128816  -0.133355   0.728464  
H  5.09081  -3.46351  -1.30152      0.387767   0.140348   0.702982  
H  4.21842  -0.942933  1.93119      0.513402   0.164649   0.797311  
H  2.14654   0.112657  1.80969     -0.37465    0.0634222 -0.0804637 
H  0.255555  0.618788 -1.55017      0.171357   0.0129816  0.596145  
H -0.147644  0.101798  1.42677      0.231047   0.05574    0.532027  
H -1.13451   3.04559   1.32604      0.225762  -0.0507909  0.0460595 
H -3.44799   3.92368   1.37586      0.421576  -0.358467  -0.396363  
H -4.79493   0.501616 -0.771513    -0.0995356 -0.399501  -0.214128  
H -2.49522  -0.495027 -0.726617     0.108462   0.277182   0.278934  
H  2.09038  -0.676042 -2.41995     -0.099835   0.0129042 -0.0716235 
H  4.29031  -1.54162  -2.28116      0.167371  -0.215967   0.129417  
36
Energy=-232.243162186 Properties=species:S:1:pos:R:3:forces:R:3
C  5.89679   1.47058   3.33772  -0.136933   -0.939718   0.578549   
N  5.39929   1.63825   2.00104   0.556066   -0.344374   0.800839   
C  5.83022   2.79752   1.29181   0.143094   -0.396541  -1.31738    
C  4.28713   0.944255  1.60588  -1.16401     0.655842  -0.646093   
C  4.23876  -0.439849  1.55512  -0.142283    0.085618  -0.27095    
C  3.17245  -1.14605   1.05352  -1.31181    -0.54785   -0.306676   
C  2.00893  -0.50558   0.589325 -1.59524     3.34766   -1.42227    
C  0.718949 -0.732785 -0.200808  2.20464    -4.43521    1.83868    
C -0.358415 -0.105674 -0.669107  0.61793     1.30549    0.0387417  
C -1.4593   -0.632426 -1.41771  -0.552773   -1.26045   -0.201066   
C -2.40964   0.145497 -2.12314   1.05082     0.588257   0.911949   
C -3.54885  -0.377784 -2.64188  -0.898489   -0.702716  -0.339837   
C -3.75362  -1.75895  -2.55912   0.481847   -0.331539   0.643656   
N -4.97784  -2.2828   -3.08933   0.542335    0.531069  -0.822881   
O -5.4465   -3.27501  -2.58219  -0.230066   -0.147874  -0.0318268  
O -5.41778  -1.68678  -4.07142  -0.127938   -0.53535    0.753558   
C -2.80295  -2.60476  -1.92754  -0.410139    1.52828   -0.502966   
C -1.66626  -2.02168  -1.37566  -0.709828   -0.800619  -0.418388   
C  2.05949   0.902727  0.625159  1.34015     0.728929   1.04778    
C  3.13547   1.60679   1.1425   -0.549131   -0.129315  -0.190619   
H  6.95174   1.21076   3.39162   0.315156    0.0808241 -0.283643   
H  5.375     0.655264  3.88954   0.0759721   0.498268  -0.580955   
H  5.74705   2.38224   3.90226  -0.032533    0.374898   0.26001    
H  5.04544   3.04181   0.586294 -0.10193     0.405529  -0.138061   
H  6.07192   3.64969   1.89588  -0.00561234  0.324801   0.515333   
H  6.71321   2.5635    0.649769 -0.154539    0.0338018  0.497534   
H  5.12521  -0.974506  1.77047   0.613509   -0.492887   0.499428   
H  3.27921  -2.2185    1.08747  -0.274373   -0.209967  -0.261301   
H  0.749955 -1.83688  -0.209507 -0.719184    0.0444051 -0.909873   
H -0.428279  0.955286 -0.537482 -0.0073111   0.63881   -0.0939848  
H -2.26393   1.21045  -2.19886   0.142676    0.176535   0.114103   
H -4.362     0.225549 -3.06708   0.648423   -0.196444   0.0572009  
H -3.01872  -3.64997  -1.9217    0.117972   -0.38779    0.147612   
H -0.941092 -2.68491  -0.903797 -0.274759    0.343608  -0.0783901  
H  1.20458   1.4644    0.282979  0.241333    0.0766358  0.111453   
H  3.02254   2.67952   1.19221   0.306962    0.0893943  0.000735593
36
Energy=-233.300199296 Properties=species:S:1:pos:R:3:forces:R:3
C -1.27257   4.76124  -2.09616    0.459021  -0.175215    -0.800674 
N -1.09758   4.30829  -0.744639  -1.16021    0.100036    -1.11365  
C -1.37248   5.24567   0.294705   0.993411  -0.664781     1.55357  
C -0.375149  3.16917  -0.509768   1.06559   -0.0911163    1.06642  
C -0.750217  1.92428  -0.989608  -0.0960572 -0.165203     0.264336 
C -0.100382  0.75743  -0.667897   0.488324  -0.136615    -0.118797 
C  1.04443   0.745269  0.149861  -0.226215   0.870067     0.141866 
C  1.84368  -0.403619  0.505123   0.262932   0.415511     0.455755 
C  1.6047   -1.63704   0.0637122 -0.0757657  0.405828    -0.269081 
C  2.37945  -2.8039    0.331742   0.807846  -1.35935      0.78846  
C  3.78433  -2.90506   0.183452  -0.783198   1.13187     -0.336609 
C  4.4609   -4.0673    0.362736   0.349096  -1.1892       0.163286 
C  3.7583   -5.19418   0.801941  -0.891328   0.120561    -0.186469 
N  4.49055  -6.41656   0.956343   0.497552   0.76583      0.66446  
O  3.90344  -7.46207   0.802957   0.0768102 -0.255285    -0.0115122
O  5.66608  -6.28121   1.29266   -0.694131  -0.499157    -0.414612 
C  2.3587   -5.13944   1.03899    1.44966    0.741986    -0.473723 
C  1.69756  -3.9372    0.806392   0.102575  -0.876002     0.0288072
C  1.42084   2.00739   0.65238   -0.166618   0.0703755   -0.368209 
C  0.765417  3.18091   0.31423    0.239912  -0.497963     0.217312 
H -2.06064   4.24404  -2.63909   -0.35482   -0.178245     0.0512212
H -0.357854  4.61462  -2.71527   -0.2463     0.0635076    0.464254 
H -1.49724   5.82032  -2.10772   -0.0533986  0.15289      0.0454072
H -0.403298  5.62093   0.599963   0.2505     0.901077     0.449475 
H -2.02946   6.05637   0.048453  -0.231437   0.0740798   -0.468166 
H -1.77027   4.73923   1.20681   -0.0177823  0.0936163   -0.660491 
H -1.67087   1.84876  -1.50413   -0.614466  -0.00012374  -0.725574 
H -0.505621 -0.131177 -1.12492    0.129575  -0.256916     0.197878 
H  2.65652  -0.236891  1.2342    -0.374351   0.000903946 -0.601466 
H  0.736195 -1.80271  -0.541348  -0.336624  -0.116608    -0.221661 
H  4.3402   -2.04449  -0.150527  -0.0918092  0.218342    -0.0939214
H  5.52305  -4.20188   0.118301  -0.521583   0.300516     0.285932 
H  1.89588  -6.0338    1.39252   -0.369989  -0.184919     0.121898 
H  0.625681 -3.90805   1.00292    0.313103   0.148513    -0.165864 
H  2.28851   2.0778    1.28928    0.0858281 -0.0423651    0.046809 
H  1.19743   4.09407   0.695639  -0.265657   0.113567     0.0233399
36
Energy=-232.828659354 Properties=species:S:1:pos:R:3:forces:R:3
C  3.02733    -5.08904   1.90347   0.129786  -0.818448   -0.493545  
N  3.76522    -3.97563   1.37627  -0.187501  -0.0343527  -0.601179  
C  5.14249    -3.79425   1.70947  -0.162016  -1.02002     2.12326   
C  3.08026    -2.90741   0.862068 -0.111409   1.55861     0.195418  
C  2.25073    -3.00337  -0.243977  0.427685   0.199966   -0.0909958 
C  1.64828    -1.92177  -0.83938  -0.752507   1.18373     0.00365486
C  1.79339    -0.617523 -0.332075  0.392513   0.00780076  1.77892   
C  1.21848     0.743012 -0.546659  0.194465  -0.785799   -2.50949   
C -0.00816577  1.18453  -0.275214  0.646538  -0.90025     0.331178  
C -0.597342    2.40547  -0.716327 -0.490881   1.51143    -0.690965  
C  0.0789865   3.6472   -0.797677  0.504562  -1.12852     0.553041  
C -0.54406     4.80289  -1.13957  -0.772726   0.878946   -0.265034  
C -1.8899      4.75559  -1.51754  -0.19318   -0.792097    0.0404628 
N -2.51751     5.99273  -1.87646  -0.988417  -0.659492    0.515805  
O -1.79798     6.89732  -2.23044  -0.161913   0.303492   -0.122927  
O -3.74054     6.03776  -1.7522    0.86443    0.228444   -0.336306  
C -2.60637     3.52895  -1.52687   1.46256    0.888165    0.205378  
C -1.93902     2.3731   -1.13285  -0.602962   0.448541   -0.0509937 
C  2.64823    -0.513009  0.783942  0.0630332 -0.760223    0.0761944 
C  3.24375    -1.61111   1.38445  -0.0592722  0.31471    -0.211741  
H  3.37193    -5.42025   2.88065   0.215662   0.282237    0.242475  
H  3.08468    -5.99654   1.25953   0.0792803  0.39878     0.0362194 
H  1.98052    -4.82608   1.98882  -0.174472   0.119854    0.00114541
H  5.60306    -4.76621   1.58105   0.470693  -0.218736   -0.268711  
H  5.7094     -3.03909   1.20169  -0.338448   0.290543   -0.521266  
H  5.20979    -3.60168   2.80721   0.311089   0.195814   -0.220997  
H  2.20091    -3.9324   -0.746424 -0.306494  -0.844507   -0.231525  
H  1.02558    -2.15643  -1.68784  -0.126206   0.386239   -0.185427  
H  1.8518      1.30432  -1.25651  -0.262452   0.133226    0.562534  
H -0.654703    0.564669  0.312665 -0.311665  -0.371575    0.158425  
H  1.11708     3.69908  -0.513498  0.128659  -0.161963    0.124118  
H -0.075863    5.79407  -1.07348  -0.0372428 -0.635057   -0.188177  
H -3.62378     3.56915  -1.84675  -0.350799  -0.224023   -0.0721521 
H -2.49913     1.43814  -1.15541   0.293868   0.207684    0.132747  
H  2.81081     0.456585  1.22766  -0.0069709  0.0820401   0.033964  
H  3.80987    -1.41356   2.28247   0.212714  -0.265179   -0.0535123 
36
Energy=-231.990917162 Properties=species:S:1:pos:R:3:forces:R:3
C  5.89809   -2.36124    2.63832    0.344848   0.263706    0.607279 
N  5.64365   -1.40672    1.596     -0.339092  -0.81142    -0.64275  
C  6.58569   -0.373547   1.30249    0.506437   0.386113    2.37095  
C  4.36755   -1.27676    1.11709   -1.09259    1.20297    -0.164292 
C  3.68692   -2.30876    0.490689  -0.0152496  0.355146   -0.236823 
C  2.45318   -2.16117   -0.0953399 -1.46128    0.391404   -0.36113  
C  1.75507   -0.940144  -0.0607074  0.0959507  3.47178     1.20471  
C  0.521847  -0.19066   -0.569039  -0.272762  -4.55774    -1.44424  
C -0.307721   0.783368  -0.199757   2.09704   -0.321151    0.546755 
C -1.50477    1.19287   -0.865485  -1.85801   -0.00237223 -1.19828  
C -1.71616    2.42034   -1.53969    1.31887   -0.463845    1.0326   
C -2.93028    2.80119   -2.01041   -1.45101    0.149794   -0.112202 
C -4.00169    1.90771   -1.90958    0.628402  -0.556292    0.658331 
N -5.26856    2.35588   -2.40726   -0.510694  -1.25299    -0.445512 
O -5.72112    3.38695   -1.9675     0.0272008  0.0666741  -0.256283 
O -5.80605    1.61317   -3.22749    0.197032   0.784335    0.674361 
C -3.83785    0.630952  -1.30867    0.474731   1.58656    -0.87095  
C -2.58458    0.295644  -0.805178  -0.604009  -0.00907662 -0.256    
C  2.4499     0.116356   0.562339   1.30455   -0.547125    0.905481 
C  3.69008   -0.0442041  1.16004   -0.288079   0.169211   -0.153911 
H  5.1085    -3.10007    2.75666   -0.152087   0.15624    -0.413206 
H  5.99306   -1.88408    3.64072    0.0193409  0.0762822  -0.370085 
H  6.82455   -2.88848    2.44873    0.351153  -0.198486   -0.0723997
H  7.55794   -0.816365   1.48124    0.475383  -0.0261173  -0.286421 
H  6.56042    0.104288   0.343038  -0.475972  -0.2839     -0.466819 
H  6.49505    0.415341   2.0874     0.146864   0.134038   -0.379756 
H  4.20692   -3.21366    0.321036   0.277039  -0.882992    0.138908 
H  2.04804   -3.05745   -0.537202  -0.353084   0.0675484  -0.248921 
H  0.221646  -0.880774  -1.37755   -0.673348   0.864474   -0.389682 
H -0.0603246  1.36255    0.666952   0.117099   0.45696     0.40734  
H -0.899496   3.11763   -1.62887    0.233731  -0.00656144  0.0646361
H -3.14674    3.8015    -2.40857    0.370952  -0.551461    0.0498716
H -4.69579   -0.0034868 -1.28677   -0.142763  -0.394876    0.139916 
H -2.47198   -0.691506  -0.356574   0.124099   0.395762   -0.0148948
H  1.97924    1.08482    0.625522   0.212838  -0.0260516   0.0386832
H  4.08399    0.817728   1.6776     0.366477  -0.0865503  -0.0552622
36
Energy=-233.771217922 Properties=species:S:1:pos:R:3:forces:R:3
C  1.79176   -0.735171   -5.65901   0.0449807  -0.0604606   0.507264  
N  2.62118   -1.14281    -4.53596   0.665832   -0.483405   -1.04039   
C  3.93193   -1.69261    -4.82064  -0.262376   -0.184928    0.230031  
C  2.26789   -0.934374   -3.24915  -0.845056    0.0660425   1.67051   
C  1.71347    0.296532   -2.84379   0.205823    0.0723819  -0.268233  
C  1.28349    0.516892   -1.56243  -0.0408084   0.358579    0.353416  
C  1.44888   -0.46109    -0.554987 -0.717882    0.988957   -0.502104  
C  1.05609   -0.251059    0.805123  0.216067   -0.693642    0.354451  
C  0.428474   0.819823    1.3101    0.00815285  0.202027    0.358343  
C  0.0766551  1.00622     2.69383  -0.112792    0.379686    0.363286  
C  0.192828   0.00498618  3.67193  -0.065318   -0.374613    0.00825658
C -0.0669095  0.240852    5.0099    0.13951     0.332509   -0.879094  
C -0.428035   1.53171     5.40259  -0.259001    0.163465    0.126394  
N -0.625678   1.78361     6.79675  -0.106557    0.703357    0.334566  
O -0.554646   0.831526    7.55091  -0.00912314 -0.0408193   0.0775227 
O -0.840715   2.93435     7.17874   0.135733   -0.768103   -0.554392  
C -0.632144   2.54182     4.4577    0.641925   -0.52637    -0.555231  
C -0.369447   2.27371     3.12115  -0.130728   -0.0775022   0.496761  
C  1.94286   -1.68917    -0.951485  0.534333   -0.231763   -0.228728  
C  2.35079   -1.93094    -2.24093   0.0825482   0.327355   -0.565739  
H  1.253     -1.61184    -6.05132   0.41237     0.0403112  -0.25237   
H  2.36166   -0.217858   -6.45367  -0.237951   -0.322671    0.42961   
H  1.00604   -0.0960792  -5.26676   0.0433712   0.304341   -0.130235  
H  4.43187   -2.01432    -3.90007  -0.259236    0.113071   -0.145287  
H  3.89571   -2.54582    -5.49854  -0.105219   -0.00367217 -0.11359   
H  4.52919   -0.901615   -5.25818   0.354782    0.130344   -0.306319  
H  1.73637    1.11467    -3.55958  -0.319669   -0.148701    0.113878  
H  0.837967   1.49204    -1.32753   0.346491   -0.485537   -0.0211094 
H  1.32226   -1.07999     1.47568  -0.181204    0.335592   -0.286664  
H  0.231279   1.66945     0.681961 -0.156126    0.111208   -0.165997  
H  0.468159  -0.997683    3.3458   -0.0382901   0.288871    0.245015  
H  0.0479236 -0.544676    5.72861  -0.0247614  -0.0792884   0.245575  
H -0.880997   3.54377     4.73928  -0.234788    0.132568    0.322361  
H -0.519339   3.07667     2.41543   0.0816366  -0.0887946  -0.136286  
H  2.03267   -2.45349    -0.20273   0.0591205  -0.32066     0.0646657 
H  2.71634   -2.91064    -2.4869    0.13421    -0.159735   -0.15013   
36
Energy=-233.04121852 Properties=species:S:1:pos:R:3:forces:R:3
C -4.13008    0.713602   1.80973   -0.269043    0.74025     0.122688  
N -3.25145    1.70045    1.19958   -1.2242      0.19956     0.493247  
C -3.67734    3.0829     1.1048     0.0918672  -0.22626    -0.458034  
C -1.99464    1.37305    0.828897   1.75317    -0.635709   -0.881692  
C -1.17645    0.589331   1.66745   -0.353446    0.355041    0.151721  
C  0.0769833  0.184294   1.29306    0.736758   -0.281057   -0.139299  
C  0.647666   0.602323   0.0690009 -1.17316    -0.88914     0.643064  
C  1.96126    0.233666  -0.364338   1.34076     0.107617   -0.171924  
C  2.47246   -1.00232   -0.446171   0.938958   -0.767035    2.13451   
C  3.91285   -1.3462    -0.493822  -0.322052    0.996322   -2.07913   
C  4.58535   -2.5102    -0.0870169 -0.704892    0.0180075   0.436907  
C  5.84888   -2.83605   -0.545882  -0.61499     0.728343   -0.041525  
C  6.4622    -1.98883   -1.47162    0.194522    0.177396    0.0570538 
N  7.73807   -2.36964   -1.99445    0.453364    0.288447   -0.688132  
O  8.24546   -3.38034   -1.54578    0.0443278  -0.00388699  0.0081451 
O  8.26026   -1.68377   -2.87381   -0.613491   -0.33889     0.735753  
C  5.86723   -0.780712  -1.84747   -0.706069   -0.325612    0.313298  
C  4.60104   -0.477605  -1.36566    1.1493     -0.244288   -0.0440414 
C -0.163469   1.32689   -0.783328  -0.152423    0.626471    0.116299  
C -1.43325    1.71457   -0.429963  -0.491639   -0.0168602   0.63577   
H -4.92898    1.26228    2.33264    0.416476   -0.297304    0.26719   
H -3.62481   -0.0072412  2.47978   -0.287951    0.526776   -0.418961  
H -4.64653    0.198524   1.00498    0.00745567 -0.568658   -0.157444  
H -3.52792    3.46228    0.0876415 -0.0867382  -0.0350198   0.0669056 
H -4.72605    3.22717    1.36602    0.154581   -0.222093    0.0123249 
H -3.05051    3.66747    1.76753    0.0460295   0.417723    0.265325  
H -1.5304     0.403086   2.67852    0.08485    -0.257203   -0.260457  
H  0.645103  -0.44688    1.98836   -0.064187    0.390182   -0.393973  
H  2.59618    1.09273   -0.622204  -0.227736   -0.305614    0.0645718 
H  1.88816   -1.84496   -0.123864  -0.533603   -0.159722   -0.0123017 
H  4.09449   -3.15508    0.641485   0.0867187   0.0272888  -0.280385  
H  6.32307   -3.74084   -0.224488   0.183341   -0.148431    0.00840735
H  6.30643   -0.131518  -2.576      0.416999    0.0574704  -0.106401  
H  4.15848    0.453607  -1.68541   -0.0549746  -0.184367   -0.0390717 
H  0.245367   1.61325   -1.73398   -0.0513838   0.109894   -0.294115  
H -2.01627    2.26814   -1.14242   -0.167502    0.14036    -0.0662905 
36
Energy=-233.13254193 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89834   0.853019   0.014304   -0.289375    0.0543305 -0.476632  
N  5.929     0.68805   -1.05764     1.00597     0.532901  -0.631117  
C  6.3751    0.714615  -2.43683     0.392312    0.0661216  0.402726  
C  4.63533   0.384258  -0.81623    -2.14627    -0.229975   0.57998   
C  4.28975  -0.58498    0.147083    0.511827    0.0542187 -0.311723  
C  2.98777  -0.868371   0.46311    -0.935494   -0.503426  -0.0162999 
C  1.91588  -0.253855  -0.224033    1.12019     0.46258    0.649105  
C  0.525275 -0.511214   0.00478419 -1.3681     -1.27689    0.511025  
C -0.459753  0.358101   0.268801    0.679589    0.624818   0.0461899 
C -1.85176   0.135274   0.590156   -0.971755   -1.12046    0.333989  
C -2.63711  -0.701977  -0.21909     0.20694     0.0779546 -0.203772  
C -3.91537  -1.0923     0.137217    0.322528    0.427505   0.52864   
C -4.42836  -0.660317   1.36244     0.565684    0.166479  -0.087032  
N -5.71937  -1.13064    1.76038    -1.19443    -0.875014   0.733281  
O -6.68379  -0.529221   1.32625     0.318693   -0.0501808  0.0226267 
O -5.81054  -2.11362    2.49645     0.507042    1.06839   -0.75006   
C -3.71677   0.235602   2.16604     0.448546   -0.600183  -0.628044  
C -2.43844   0.614581   1.77937     0.00915564 -0.0313725 -0.431131  
C  2.24129   0.734753  -1.13297     0.353095    0.158763  -0.305844  
C  3.54402   1.04762   -1.43713     0.819087   -0.235659   0.185996  
H  7.55411   1.70129   -0.236906    0.108588   -0.462642  -0.117307  
H  7.48068  -0.0631672  0.227301   -0.109741    0.411609  -0.0843685 
H  6.36259   1.18614    0.898415   -0.108106   -0.320806   0.215895  
H  6.59778  -0.293569  -2.80405    -0.0415569  -0.0966389  0.00732631
H  5.65313   1.16754   -3.11687    -0.00562959  0.0100948  0.233658  
H  7.29901   1.28028   -2.45289     0.182433    0.202847  -0.275634  
H  5.09484  -1.18735    0.56085    -0.188314    0.295091   0.239992  
H  2.79657  -1.61667    1.2429     -0.0936474   0.284555  -0.434383  
H  0.298947 -1.58644   -0.0116894  -0.21468     0.298571   0.163762  
H -0.237306  1.40538    0.363942    0.534565    0.40309   -0.0042949 
H -2.22323  -1.02272   -1.17478    -0.105392   -0.0306728  0.31204   
H -4.47761  -1.74461   -0.499308   -0.202412   -0.139144  -0.0935112 
H -4.07883   0.556371   3.12057    -0.321459    0.0933308  0.140175  
H -1.90529   1.29393    2.42704     0.179126   -0.0413191 -0.0762776 
H  1.4333    1.23811   -1.62964    -0.0953346   0.209925  -0.19501   
H  3.72963   1.83352   -2.14554     0.126321    0.111204  -0.183965  
36
Energy=-233.488201004 Properties=species:S:1:pos:R:3:forces:R:3
C -2.68202  -0.727227  -4.18197    0.386769   -0.657214  -0.773296   
N -1.59749  -1.56476   -3.69103    0.290458   -0.0664883 -0.413709   
C -1.16483  -2.73943   -4.42256   -0.806103    0.21399   -0.206914   
C -0.88448  -1.20015   -2.60345    0.830234    0.602223   1.897      
C -0.453635  0.131535  -2.43673   -0.0544099  -0.157161  -0.375876   
C  0.212646  0.548303  -1.31526    0.60089     0.272139   0.216741   
C  0.573904 -0.362349  -0.295971  -0.472146    1.13197   -0.726994   
C  1.32971   0.0222207  0.857128  -0.224474   -0.37723    0.668112   
C  2.24425   0.997404   0.948406  -0.0310085  -0.939147   0.242824   
C  2.98623   1.23999    2.16251    0.529101    1.10083    0.225011   
C  3.23837   0.340954   3.2117    -0.536706   -0.255915  -0.142059   
C  4.0325    0.669211   4.29561   -0.116252    0.298056  -0.881993   
C  4.6286    1.93195    4.32862    0.00964709 -0.229175   0.0830685  
N  5.51281   2.23121    5.41258    0.500227   -0.195821   0.630202   
O  5.49847   3.37145    5.83673    0.0747762   0.0997177 -0.129078   
O  6.22485   1.34353    5.8831    -0.810134    0.499839  -0.631861   
C  4.34621   2.88802    3.34833   -0.196207   -0.728745  -0.342215   
C  3.54053   2.53156    2.27545    0.435759   -0.0430306  0.608285   
C  0.112175 -1.65845   -0.423716  -0.0588178  -0.341253  -0.201099   
C -0.582157 -2.08094   -1.53138   -0.201269    0.26546   -0.647557   
H -2.71886  -0.84571   -5.27619    0.143491    0.462727   0.141451   
H -2.62234   0.337941  -3.88916    0.111606   -0.822338  -0.140361   
H -3.61041  -1.17277   -3.83667   -0.408667    0.176373   0.340421   
H -0.82718  -2.47498   -5.43099    0.0455007   0.118616   0.000856935
H -0.36112  -3.29037   -3.93333   -0.204146    0.337524   0.160284   
H -2.03587  -3.37549   -4.52534   -0.132664   -0.571821  -0.170329   
H -0.571053  0.804258  -3.28283   -0.191138    0.0569539  0.334174   
H  0.49319   1.60702   -1.24457    0.00203425 -0.551927   0.066582   
H  1.09366  -0.574275   1.74936    0.211176    0.243536  -0.297484   
H  2.54036   1.53684    0.0671305 -0.0928683   0.334037  -0.00668458 
H  2.75863  -0.636714   3.17252    0.267113    0.201721   0.0372484  
H  4.2142   -0.0491372  5.06875    0.121283   -0.0751136  0.215505   
H  4.8139    3.85047    3.33945    0.116619    0.253072   0.32366    
H  3.35278   3.28407    1.52463   -0.0503522  -0.138332  -0.104765   
H  0.344347 -2.34835    0.365613  -0.030615   -0.301827   0.140188   
H -0.922041 -3.09943   -1.56466   -0.0587056  -0.216242  -0.139338   
36
Energy=-232.861358278 Properties=species:S:1:pos:R:3:forces:R:3
C -2.14165   0.859224  -4.68561    0.0842864  0.425868    0.808936 
N -0.721829  0.995367  -4.39882   -0.218468   0.0334436  -1.88173  
C  0.165954  1.39947   -5.47164   -0.338433  -0.626353   -0.312364 
C -0.204496  0.858551  -3.15874    0.596485  -0.587309    1.88293  
C -0.820065  1.4717    -2.04881   -0.078045   0.100704   -0.494457 
C -0.359926  1.29832   -0.770713   0.453812   0.270761    0.88336  
C  0.812612  0.553364  -0.508152  -0.438963  -0.103852   -0.368481 
C  1.40622   0.355555   0.780881  -0.541309   1.06023     1.17695  
C  2.12574  -0.678721   1.23724   -0.960438  -1.93616     0.800205 
C  2.3614   -1.04151    2.65503    1.07579    2.13742    -0.262988 
C  2.778    -2.26291    3.20935   -0.447361  -0.134073   -0.79917  
C  3.33823  -2.35271    4.47083   -0.203709   0.777461   -0.386829 
C  3.52278  -1.17866    5.20466   -0.055306  -0.0958094  -0.330484 
N  4.17603  -1.27047    6.47397    0.974604  -0.21388     0.901363 
O  3.51308  -0.994006   7.45597    0.0204704  0.138054   -0.2129   
O  5.35076  -1.63518    6.53184   -1.18748    0.23622    -0.457225 
C  3.05427   0.0497202  4.72889   -0.0874112 -0.552488   -0.536635 
C  2.49055   0.107827   3.46156    0.182531  -0.326381    1.04547  
C  1.3944   -0.094716  -1.58096    0.0912501  0.00288388 -0.817943 
C  0.924229  0.0488928 -2.86385   -0.484246   0.358656   -0.38675  
H -2.5783    0.0617597 -4.06424    0.28364   -0.0820283  -0.423438 
H -2.36454   0.707993  -5.75861    0.355834   0.0236884   0.73657  
H -2.60937   1.76743   -4.31676   -0.638358   0.39225    -0.375434 
H -0.391295  1.51279   -6.4084     0.0422752 -0.00814682  0.269376 
H  0.697858  2.33232   -5.28272   -0.0630221  0.0233985   0.245517 
H  0.876683  0.593352  -5.60907    0.518256  -0.0178413  -0.305655 
H -1.61689   2.18373   -2.24961   -0.0862021 -0.374497    0.19945  
H -0.907225  1.78618    0.0460128  0.414854  -0.180372   -0.254121 
H  1.17677   1.18815    1.4604    -0.104037  -0.441374   -0.0563072
H  2.29184  -1.53374    0.607418   0.0959829 -0.138037   -0.495545 
H  2.61902  -3.16912    2.62538    0.187106   0.181789    0.120541 
H  3.65808  -3.30053    4.85308    0.0918522 -0.165975    0.135286 
H  3.21061   0.964416   5.2618     0.0243789  0.0969026   0.394163 
H  2.15274   1.0719     3.11271    0.166152  -0.127998   -0.0273086
H  2.2609   -0.698133  -1.3861     0.190133  -0.134069   -0.176562 
H  1.41566  -0.490199  -3.65241    0.0830971 -0.013088   -0.237796 
36
Energy=-232.857138976 Properties=species:S:1:pos:R:3:forces:R:3
C  3.56699    1.47279    -5.12422   -0.139189   1.10605     0.410335  
N  3.96335    1.59958    -3.72888    0.930328   0.404663   -1.15479   
C  5.12498    2.38531    -3.36061    0.241266  -0.606454   -0.58399   
C  3.21023    1.06789    -2.74182   -1.20474   -1.2577      1.61743   
C  1.81086    1.23664    -2.73179    0.492643   0.350464   -0.314407  
C  1.01218    0.655175   -1.78345   -0.435729  -0.0425637   0.756731  
C  1.56463   -0.0842936  -0.7126    -0.435489   1.09303    -1.77275   
C  0.780446  -0.636121    0.350746  -1.0548    -1.02339     0.795166  
C  0.103321   0.00892078  1.31049    1.9055    -0.0317292   0.954705  
C -0.393006  -0.65982     2.52933   -1.84122   -0.502495   -0.80828   
C -0.200456  -0.410096    3.89798    0.682231   0.456072   -0.601181  
C -1.01386   -0.957232    4.87382    0.0346629 -0.221808   -0.897381  
C -2.08382   -1.7626      4.47695    0.419815  -0.0650976   0.13489   
N -2.96127   -2.25627     5.49318   -0.250372  -0.645567    0.810597  
O -4.14544   -2.32085     5.22143    0.100855   0.00243165 -0.108294  
O -2.49523   -2.61446     6.57524   -0.0972532  0.578511   -1.04912   
C -2.27012   -2.10303     3.13375    0.310901   0.706374    0.0944595 
C -1.43393   -1.54338     2.17727   -0.222616  -0.488562    0.880467  
C  2.92921   -0.299987   -0.740683   0.137984   0.0834739   0.109466  
C  3.737      0.25476    -1.70362   -0.113621   0.522238   -0.743229  
H  2.63791    2.04431    -5.27545   -0.108144  -0.470851   -0.238866  
H  3.47543    0.438012   -5.50466    0.0437146  0.482875    0.487883  
H  4.31283    2.02774    -5.68583    0.14929   -0.297346   -0.320517  
H  5.70023    2.65793    -4.25259   -0.155369  -0.0649329   0.152892  
H  4.8897     3.3024     -2.81985   -0.257611  -0.00887457  0.066436  
H  5.75268    1.74914    -2.74814    0.39233    0.136244    0.306797  
H  1.38733    1.93994    -3.44468   -0.080866  -0.416906   -0.0202239 
H -0.0720011  0.809781   -1.85577    0.483251  -0.0800621   0.255361  
H  0.75232   -1.73432     0.322841   0.099268   0.264818    0.372651  
H  0.184208   1.07732     1.39596   -0.0174198  0.336493   -0.14715   
H  0.643901   0.214278    4.18906   -0.299856  -0.0170215  -0.027925  
H -0.844767  -0.730748    5.90673   -0.0306361 -0.0334359   0.239551  
H -3.09912   -2.69472     2.80548   -0.227443  -0.309516    0.194168  
H -1.61099   -1.81029     1.14642    0.0832233  0.164362   -0.00963159
H  3.35393   -0.896376    0.0447043  0.245335  -0.149632    0.164776  
H  4.78915    0.0400529  -1.6749     0.219778   0.0458471  -0.00703871
36
Energy=-233.209453831 Properties=species:S:1:pos:R:3:forces:R:3
C  5.51702  -3.65318    0.379109  -0.508259  -0.109019   -0.254093  
N  4.14335  -3.86983   -0.0471845  0.36378   -1.03763    -0.229885  
C  3.68397  -5.21953   -0.310453   0.664444   0.053203    0.0552449 
C  3.23265  -2.87328   -0.0881412 -1.23146    1.80479    -0.219561  
C  3.14466  -1.93323    0.958468   0.20369   -0.535815    0.0612519 
C  2.2788   -0.873109   0.916707  -0.515859   0.61711     0.0296096 
C  1.36679  -0.712765  -0.151597   1.56781    0.00556167  0.814244  
C  0.421665  0.359221  -0.232481  -1.3801     1.19331    -0.00986406
C  0.643878  1.65629    0.02037    0.77521   -0.33312     0.654756  
C -0.241584  2.804      0.0626335 -1.79876    0.219193   -0.164955  
C -0.881457  3.23065   -1.1126     0.231663  -0.0814128  -0.141112  
C -1.89747   4.16923   -1.1056     0.399026  -0.107021    0.615399  
C -2.32038   4.68639    0.121035   0.250582  -0.131492    0.143308  
N -3.4209    5.6002     0.128432  -1.13057    0.415165    0.434116  
O -3.37996   6.52344   -0.662909   0.072487  -0.224871   -0.0120837 
O -4.35777   5.41733    0.906371   1.14232   -0.0630788  -0.495811  
C -1.6637    4.35175    1.30913    0.0184439 -0.692508   -0.699025  
C -0.643169  3.41141    1.27008    0.148828   0.041992   -0.368072  
C  1.47915  -1.59744   -1.20711   -0.233173  -0.515974    0.0632437 
C  2.36419  -2.64811   -1.18887    0.581164  -0.325011    0.503284  
H  6.1931   -4.0735    -0.38178   -0.126332  -0.308013    0.353111  
H  5.7327   -4.05968    1.38515   -0.011318   0.0996963  -0.437028  
H  5.71026  -2.585      0.342983  -0.0878573  0.12493     0.327364  
H  3.52235  -5.77334    0.621237  -0.0369002  0.0304953   0.106719  
H  2.76134  -5.26132   -0.889971   0.18934    0.26876     0.0868167 
H  4.48022  -5.71578   -0.852267   0.0703246 -0.40538    -0.280806  
H  3.7146   -2.13654    1.86183    0.102478   0.276758   -0.244113  
H  2.28556  -0.167164   1.75705   -0.229818  -0.300152   -0.408569  
H -0.590436  0.0349991 -0.512022   0.311669   0.288413   -0.112929  
H  1.60929   1.97526    0.369027   0.696433  -0.313568    0.0949151 
H -0.532904  2.82196   -2.06075   -0.225225   0.0163262   0.257273  
H -2.37191   4.45782   -2.02124   -0.172867   0.154131   -0.146517  
H -1.98936   4.71417    2.26187   -0.152312   0.326223    0.118409  
H -0.164933  3.15938    2.20444    0.0810306 -0.176101   -0.0693692 
H  0.819982 -1.45906   -2.04332   -0.0877395 -0.0737156  -0.302085  
H  2.40927  -3.29426   -2.04584    0.0578292 -0.202172   -0.123187  
36
Energy=-232.914995517 Properties=species:S:1:pos:R:3:forces:R:3
C -1.16882    3.20926   -4.33058     -0.433244   -1.0323     -0.310085  
N -1.6405     2.38068   -3.23012     -0.805754    0.489857   -0.901283  
C -3.05685    2.1294    -3.04795      0.0662901   0.827826   -0.134989  
C -0.772541   1.75622   -2.40497      1.60782    -0.67179     1.55588   
C  0.337529   1.05744   -2.92099     -0.45087     0.132331   -0.210869  
C  1.27208    0.470607  -2.11008      0.57252    -0.44396     0.454114  
C  1.12555    0.468989  -0.70393     -0.514048    0.0636786  -1.26317   
C  2.00407   -0.198521   0.21008      1.44684    -0.377243    0.152689  
C  1.71935   -1.02962    1.22196     -0.0750716   2.44185     0.243881  
C  2.74063   -1.38169    2.21447      0.596896   -1.98581    -0.0723095 
C  3.07752   -0.865381   3.47644     -0.577855    0.592709   -0.617762  
C  3.94084   -1.51706    4.33856     -0.246986   -0.242941   -0.816453  
C  4.47078   -2.74897    3.94807      0.088891    0.00671776 -0.235797  
N  5.3055    -3.45067    4.87386      0.356468   -0.948299    0.252242  
O  5.77563   -2.81031    5.79537     -0.0521018  -0.0272111  -0.0642903 
O  5.50265   -4.65617    4.7181      -0.300445    1.08695    -0.174349  
C  4.22728   -3.26638    2.67222     -0.621692    0.430893    0.227095  
C  3.36135   -2.58677    1.82632      0.659332   -0.111074    0.684891  
C  0.0703411  1.19461   -0.184895    -0.560975   -0.20128    -0.0466345 
C -0.857503   1.81166   -0.988559    -0.191632    0.170059   -0.86108   
H -0.535082   2.5935    -4.98778      0.265908    0.445864    0.151222  
H -0.661949   4.1483    -4.03874     -0.242643   -0.592913    0.0890772 
H -2.05036    3.41491   -4.93078     -0.0120534   0.47467    -0.0634738 
H -3.61944    2.42384   -3.94108      0.181463   -0.0890123   0.110681  
H -3.29978    1.08991   -2.82595      0.325535   -0.00966994  0.0221649 
H -3.38184    2.76425   -2.23236     -0.589894    0.0479465   0.370734  
H  0.374125   0.90203   -3.99651      0.277124    0.206757    0.209728  
H  2.12392   -0.0335244 -2.58423     -0.394255    0.0606006   0.366701  
H  3.05422    0.0482109  0.000506516 -0.139168   -0.332327    0.252015  
H  0.694826  -1.21872    1.48637     -0.224771   -0.228015    0.0133079 
H  2.66052    0.100452   3.76068      0.00979887 -0.293068    0.0318496 
H  4.16135   -1.09913    5.29954      0.117818    0.00359536  0.213235  
H  4.59995   -4.22085    2.36364      0.368752   -0.213778    0.117196  
H  3.17824   -3.01759    0.853636    -0.149985    0.126068    0.0032506 
H -0.0260122  1.23571    0.883713    -0.126793    0.101644    0.260022  
H -1.64876    2.36878   -0.522225    -0.23122     0.090679   -0.00943823
36
Energy=-232.786616999 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85459   -1.22892    0.857938   0.132472    0.572088  -0.987558 
N  6.03872   -0.033274   0.700264   1.10399     0.290365   0.602361 
C  6.64482    1.28368    0.696566   0.208139   -0.430365   0.0900751
C  4.70771   -0.12087    0.488329  -2.34059    -0.302552   0.0493869
C  4.18561   -1.03148   -0.452422   0.490835    0.227718   0.0469481
C  2.83913   -1.19236   -0.643278  -0.835117   -0.0789382 -0.206933 
C  1.89997   -0.389174   0.0434759  1.25744    -0.237296  -0.534658 
C  0.482899  -0.42765   -0.16432   -1.11382    -0.953871  -0.360186 
C -0.378565   0.573444  -0.391006   0.729391   -0.589171   2.28296  
C -1.82669    0.357579  -0.291221  -1.03928     0.0973833 -1.81732  
C -2.76478    0.566444   0.732986   1.11642    -0.0668162  0.219501 
C -4.12913    0.508228   0.51293    0.509897    0.0210928 -0.742351 
C -4.58651    0.262742  -0.783788   0.375123    0.112259   0.16825  
N -5.99754    0.284461  -1.01797   -1.31102     0.416785  -0.0713039
O -6.50281   -0.74141   -1.43337    0.219079    0.142971  -0.0802814
O -6.64109    1.30683   -0.779288   1.00921    -0.884063  -0.0407953
C -3.69386   -0.0280337 -1.81985    0.168764    0.307241   0.643104 
C -2.33006    0.0318982 -1.56743   -0.871155   -0.13018    0.266646 
C  2.39711    0.469655   1.00507    0.30287     0.497896  -0.148008 
C  3.74503    0.618475   1.2253     0.759037   -0.350566  -0.264839 
H  6.77753   -1.82966   -0.0617761 -0.119892   -0.285905   0.424983 
H  6.64585   -1.83522    1.75944   -0.124642    0.439099  -0.450139 
H  7.88172   -0.875849   0.857484   0.210108   -0.213384   0.371856 
H  6.59132    1.74601   -0.295533  -0.11827    -0.0583667 -0.0422866
H  6.18868    1.96925    1.41125   -0.00375366 -0.0817342  0.0804511
H  7.69213    1.14604    0.937468   0.183423    0.274537   0.154905 
H  4.89308   -1.53223   -1.10891   -0.240211   -0.192491   0.265352 
H  2.50675   -1.94      -1.37481   -0.0135916   0.474661   0.260933 
H  0.104417  -1.45831   -0.118536  -0.219996    0.345126  -0.159133 
H -0.0348528  1.59145   -0.361853   0.0537268   0.263146  -0.178929 
H -2.38934    0.749037   1.73957   -0.136109    0.0730011 -0.241169 
H -4.81359    0.688672   1.31651   -0.198007    0.0307548  0.120357 
H -4.02144   -0.190743  -2.82549   -0.340018   -0.172315  -0.165982 
H -1.66366   -0.18063   -2.38962    0.119679    0.10763    0.114135 
H  1.6895     1.05369    1.56282   -0.0802797   0.194458   0.222348 
H  4.06619    1.29564    1.99488    0.156161    0.139801   0.107312 
36
Energy=-233.378609448 Properties=species:S:1:pos:R:3:forces:R:3
C  5.72132  -0.739993    3.67489   -0.0712806   0.634717    -0.762713   
N  4.45509  -0.0233463   3.64793    0.408018   -0.142539     1.52121    
C  4.10224   0.791401    4.79413   -0.241582   -0.833301     0.0893222  
C  3.64203  -0.0190654   2.56947   -1.25453    -0.409915    -1.59392    
C  4.16104   0.19052     1.27583    0.243273    0.121571     0.421322   
C  3.37489   0.134701    0.155924  -0.414411    0.0173095   -0.786982   
C  1.97761  -0.0590664   0.2497     0.613063    0.0288981    0.264348   
C  1.06601  -0.0447229  -0.855732   0.693984   -0.397396    -1.45971    
C -0.204043  0.378076   -0.918224   0.040883   -0.153804     0.273367   
C -1.06237   0.328244   -2.0734    -0.558718   -0.183798    -0.47976    
C -0.584444  0.104817   -3.37506    0.320999    0.161302    -0.000563416
C -1.42884  -0.0402986  -4.46096   -0.186266   -0.120412     0.824958   
C -2.80806   0.00718925 -4.24543    0.251737   -0.0641105    0.245029   
N -3.67478  -0.224004   -5.35973   -0.616981   -0.593649    -1.02712    
O -4.36476   0.70956    -5.72393    0.0137202  -0.0867897    0.229136   
O -3.6803   -1.32476    -5.91169    0.359207    1.00083      0.77695    
C -3.33037   0.304155   -2.98298    0.841065   -0.286625    -0.0160881  
C -2.45788   0.450859   -1.91316    0.0860206   0.0427611   -0.379907   
C  1.46564  -0.317265    1.50693    0.00678713  0.419309     0.716481   
C  2.25003  -0.292218    2.63459    0.682222    0.120644     0.215323   
H  5.78245  -1.42827     2.81743   -0.306      -0.0437359    0.51274    
H  5.92682  -1.25936     4.62983   -0.370474    0.327464    -0.501472   
H  6.48201   0.00726753  3.46849    0.745282    0.0575791    0.368586   
H  3.98565   0.161813    5.68345    0.0666143   0.0263394    0.11638    
H  4.83327   1.56662     5.02534    0.165934    0.0045722   -0.223864   
H  3.1405    1.24464     4.58562   -0.045009    0.221518     0.0281311  
H  5.19765   0.509539    1.19904   -0.117683   -0.361073    -0.117118   
H  3.85487   0.281963   -0.820048  -0.385268    0.0544828    0.369465   
H  1.53488  -0.463266   -1.75717   -0.264886    0.363014     0.0598067  
H -0.698906  0.717793   -0.0265843  0.00299199  0.220907     0.293378   
H  0.494585  0.0784956  -3.52512   -0.355696   -0.0442188   -0.0585121  
H -1.02696  -0.225142   -5.43621   -0.00184227 -0.0455579   -0.252301   
H -4.3829    0.317277   -2.79037   -0.308149    0.119798    -0.202407   
H -2.88939   0.663027   -0.946709   0.147981   -0.0495029    0.0879604  
H  0.411875 -0.508255    1.58435   -0.198073   -0.125743     0.178821   
H  1.79236  -0.511518    3.58137    0.00706423 -0.000850116  0.269722   
36
Energy=-233.941521533 Properties=species:S:1:pos:R:3:forces:R:3
C -1.69244    4.93102  -0.0785661 -0.828849  -0.150272   -0.613861  
N -1.03556    4.21975  -1.14605    0.361227   0.017593    0.285847  
C -0.838661   4.9763   -2.351      0.297539   0.0284555  -0.176324  
C -0.303412   3.09251  -0.855965   0.282013   0.132365   -0.475247  
C -0.700186   2.17762   0.132028  -0.0370903  0.630582   -0.233156  
C  0.0254906  1.06809   0.42296    0.571825  -0.496438   -0.314938  
C  1.19841    0.774321 -0.298277  -0.216245  -0.205873   -0.0385932 
C  1.95507   -0.419312 -0.0791552 -0.108165  -0.36155     0.423837  
C  1.68915   -1.38021   0.835122   0.38115   -0.52907    -0.331703  
C  2.38873   -2.63869   0.99395   -0.370418  -0.0920108  -0.0533879 
C  3.51288   -3.01203   0.268627   1.18315   -0.00248224 -0.608215  
C  4.12583   -4.25488   0.396075  -0.583221   0.822016    0.307517  
C  3.60542   -5.1501    1.32531   -0.488753   0.0725291  -0.0821993 
N  4.21976   -6.42029   1.45019    0.839553   0.0849966  -0.314723  
O  5.20332   -6.61709   0.74257   -0.331673  -0.214448    0.259304  
O  3.78825   -7.21899   2.25132   -0.248288  -0.17426     0.177925  
C  2.44696   -4.8284    2.04751    0.129238  -0.239288   -0.288269  
C  1.84501   -3.61189   1.85305    0.114299  -0.0430555   0.190662  
C  1.57628    1.6476   -1.32664    0.586071  -0.0304908   0.020252  
C  0.861208   2.78236  -1.58097   -0.26927    0.367327    0.0843674 
H -1.61696    6.00145  -0.245475  -0.0407071  0.110477   -0.0578895 
H -1.25262    4.70436   0.863109   0.380619  -0.223002    0.780675  
H -2.75353    4.64404  -0.0489468  0.0163961  0.205245    0.0894292 
H -0.225105   5.88871  -2.22571   -0.268589  -0.164314    0.22732   
H -0.297236   4.35297  -3.05519   -0.327317   0.00815194 -0.316653  
H -1.81617    5.25585  -2.76154    0.18342   -0.0132976   0.0315986 
H -1.59597    2.34576   0.66894   -0.704122   0.248663    0.396302  
H -0.334472   0.37699   1.17035    0.0751106  0.0973602   0.00912872
H  2.79091   -0.53974  -0.744037   0.253873  -0.0697553  -0.0698566 
H  0.832091  -1.35677   1.47535   -0.318869   0.460621    0.183972  
H  3.97115   -2.28791  -0.411993  -0.229408  -0.323882    0.196011  
H  4.99014   -4.53425  -0.180198   0.0378135  0.0642281  -0.0423202 
H  1.98705   -5.56203   2.69554    0.213681   0.00344342  0.0153528 
H  0.937675  -3.42654   2.39786   -0.179193   0.25161     0.0622912 
H  2.49734    1.49481  -1.9057    -0.454043  -0.177445    0.369367  
H  1.22823    3.48667  -2.30849    0.0972431 -0.0947285  -0.0938263 
36
Energy=-233.324409309 Properties=species:S:1:pos:R:3:forces:R:3
C  4.52071   0.449649  -4.8442   -0.516124   0.483631  -0.237037 
N  4.21463   1.20211   -3.65367  -0.213742  -0.0553525 -0.147237 
C  4.50976   2.60592   -3.72626  -0.184382   0.2697     0.0806223
C  3.34846   0.67802   -2.7231   -0.120296   0.49052    0.200728 
C  3.30655  -0.694385  -2.43098   0.106609   0.689257  -0.5551   
C  2.4474   -1.2129    -1.51703  -1.18617    0.0317887  1.19631  
C  1.58442  -0.36963   -0.791507  0.638137   1.86222    1.17442  
C  0.751566 -0.642337   0.367763 -0.420461  -1.65425    0.116451 
C  0.529829 -0.0684969  1.57254   0.120215   0.103289  -0.671301 
C -0.397103 -0.47996    2.60807  -0.724015  -0.030401  -0.343686 
C -0.880473 -1.77668    2.72661  -0.0784422 -1.23394   -0.012427 
C -1.84639  -2.14954    3.65646   0.74038    0.575973  -0.162985 
C -2.32036  -1.17946    4.53397   0.0160343  0.342282  -0.514941 
N -3.31592  -1.55873    5.46751   0.197189  -0.750365   0.701934 
O -3.28465  -2.72385    5.85268  -0.197023   0.441965  -0.241335 
O -4.10272  -0.730986   5.86967  -0.115329   0.26493   -0.0220764
C -1.88929   0.150346   4.42033  -0.457267  -0.317169  -0.0611628
C -0.974055  0.484287   3.45552   0.294515  -0.0314121  0.115616 
C  1.65517   1.0091    -1.03027  -0.0398705  0.476195  -0.308628 
C  2.49338   1.51368   -1.98238   0.187707   0.0361405 -0.557593 
H  3.69651  -0.220253  -5.07073  -0.132494  -0.123698  -0.166222 
H  5.40563  -0.129861  -4.73179   0.90358   -0.519553   0.0859172
H  4.66111   1.1462    -5.68341  -0.0711001 -0.232688   0.188029 
H  4.08766   3.11798   -4.61184   0.146533  -0.38422    0.0785699
H  4.05943   3.08931   -2.86539   0.455133   0.194162   0.0861513
H  5.59731   2.74508   -3.71686  -0.145465   0.0728645 -0.0253276
H  3.96647  -1.35402   -2.92933   0.508439  -0.454341  -0.44943  
H  2.47161  -2.27101   -1.30349  -0.086944  -0.0376253  0.0324513
H  0.221766 -1.53972    0.104684 -0.571667  -0.707062   0.659281 
H  0.967959  0.86258    1.86603   0.616148   0.444111  -0.345065 
H -0.461271 -2.56078    2.0886   -0.202958   0.350303   0.139679 
H -2.21918  -3.15592    3.72984   0.0365338 -0.0751044 -0.0332033
H -2.3312    0.921376   5.03669   0.0383816 -0.172592   0.099402 
H -0.704777  1.52169    3.38004   0.237087   0.167684  -0.143171 
H  0.98754   1.71882   -0.522746  0.331898  -0.577433  -0.0908476
H  2.45656   2.56443   -2.21607  -0.11077    0.0601857  0.133218 
36
Energy=-232.72482114 Properties=species:S:1:pos:R:3:forces:R:3
C  3.9951    -3.11044    4.15684  -0.614753  -0.60308    -1.01671  
N  2.88508   -2.20137    4.02055   0.462882  -0.531485   -0.0753482
C  2.46592   -1.57831    5.245     0.0345759  0.327121    0.279065 
C  2.56462   -1.68746    2.78602  -0.230666   0.493221    0.187282 
C  2.66984   -2.44711    1.61025   0.201688   0.309659    0.781905 
C  2.35958   -1.93825    0.390782 -0.614758   1.16092    -1.06443  
C  1.87525   -0.621778   0.270157 -1.76307    0.600022    1.3507   
C  1.27447    0.0530291 -0.866994 -0.0128707  0.103341   -1.94125  
C  0.120716   0.715954  -1.11056   0.230855  -0.0943978   1.25991  
C -0.409965   1.49302   -2.23517   2.04733   -0.244826   -1.70688  
C -1.44717    1.07882   -3.0609   -0.938864  -0.531069    0.114918 
C -1.74444    1.68676   -4.27691   0.239936   0.447057    0.907374 
C -0.985984   2.78778   -4.66191  -0.169677  -0.300711    0.690963 
N -1.31423    3.4115    -5.89121   1.04103    0.282416   -1.10434  
O -0.354172   3.63652   -6.6223   -0.413576   0.188663    0.21464  
O -2.46428    3.64624   -6.18824  -0.026049  -0.186772    0.328238 
C  0.0965279  3.21191   -3.87744  -0.309749  -0.0307071  -0.670802 
C  0.386206   2.55142   -2.7113   -0.135426   0.0322539   0.0297383
C  1.70979    0.129811   1.44091   0.202708   0.26598     0.295479 
C  2.06561   -0.37885    2.65678   0.387641  -0.308554    0.452117 
H  3.69605   -3.98839    4.72177  -0.0562646 -0.25898     0.0828754
H  4.81496   -2.65131    4.65544   0.783877   0.505673    0.469715 
H  4.32277   -3.42056    3.15403   0.0286261  0.00159721  0.459987 
H  3.10769   -1.80887    6.11656  -0.229166  -0.246013   -0.649826 
H  2.52975   -0.503522   5.10969  -0.214196   0.275894    0.380364 
H  1.43472   -1.87411    5.47158   0.0990723  0.147523    0.0836841
H  2.99457   -3.4523     1.66614   0.231383  -0.768033    0.0334146
H  2.4273    -2.56932   -0.482677  0.0156571  0.05126    -0.0876023
H  1.99255   -0.065509  -1.65789  -0.132888   0.15166    -1.14479  
H -0.60097    0.931922  -0.350608 -0.207286  -0.704882    1.19037  
H -2.09363    0.259292  -2.73215   0.37968    0.129252   -0.145932 
H -2.54456    1.34836   -4.9113   -0.0821017 -0.0785471   0.0520604
H  0.7453     4.00392   -4.226    -0.20268    0.0527243  -0.0303972
H  1.24874    2.88622   -2.16507   0.107929  -0.109914    0.275725 
H  1.36774    1.17352    1.41449   0.0593862 -0.616978   -0.232882 
H  2.02259    0.253523   3.52759  -0.200213   0.0887105  -0.0493184
36
Energy=-233.01828909 Properties=species:S:1:pos:R:3:forces:R:3
C -2.05053   -3.93553   2.4462    0.458944    -0.277424   -0.583761  
N -0.688485  -3.57559   2.75046  -0.187336    -0.0770163  -0.319977  
C  0.0533631 -4.56581   3.47998   0.257629    -0.141948   -0.0427937 
C -0.0758393 -2.56709   2.04444   0.537552    -0.139462    0.0414434 
C -0.772072  -1.42659   1.6142    0.0701338   -0.8098      0.388954  
C -0.169144  -0.433849  0.911887  1.14942      0.535651   -0.601813  
C  1.20729   -0.499682  0.623215 -0.145773    -0.956125    0.0254007 
C  1.94427    0.480278 -0.121542 -0.35716      1.45046    -1.12166   
C  1.56995    1.07907  -1.27536  -1.29894      0.951627    1.51685   
C  2.04814    2.36542  -1.80004   2.03322     -0.722491   -0.89477   
C  1.435      3.59149  -2.02367  -0.993447     0.0787279   0.519165  
C  2.05368    4.64416  -2.69132   0.490434    -0.70332     0.490466  
C  3.36526    4.4675   -3.12055  -0.53495     -0.801675    0.00887927
N  3.9759     5.54063  -3.81507   0.934378     1.12313     0.342046  
O  4.09633    6.59161  -3.19237  -0.316627    -0.528753   -0.424037  
O  4.39099    5.36524  -4.93885  -0.065393    -0.195936   -0.0341794 
C  4.00575    3.23123  -2.95171  -0.0465062    0.60772    -0.57587   
C  3.34032    2.20384  -2.33387   0.30151      0.576161    0.0631717 
C  1.9281    -1.60412   1.09605   0.304545     0.0349116  -0.22863   
C  1.30159   -2.6163    1.76438  -0.463463    -0.258987    0.155939  
H -2.37261   -3.41274   1.55047  -0.0794238   -0.0681054  -0.128621  
H -2.71517   -3.68791   3.23898  -0.615433     0.195541    0.818026  
H -2.10235   -5.01969   2.26995  -0.0742152    0.180035   -0.0358683 
H -0.0725578 -5.59969   3.10599  -0.258709     0.373104    0.0173466 
H  1.10957   -4.34136   3.37228  -0.0106096   -0.0903276   0.519618  
H -0.239093  -4.52907   4.53608   0.0751554   -0.114292   -0.0906445 
H -1.79931   -1.32467   1.84521  -0.79735      0.0230861   0.220631  
H -0.737847   0.438877  0.627817  0.0602722    0.00360056 -0.143154  
H  2.82832    0.819563  0.386923  0.419178     0.190968   -0.0755815 
H  0.663522   0.839336 -1.79102  -0.591361    -0.6855      0.112897  
H  0.429812   3.76354  -1.62668   0.263234    -0.152757   -0.225603  
H  1.5625     5.585    -2.86661  -0.122428     0.00143689  0.0885895 
H  4.98765    3.06376  -3.37303  -0.000505764  0.179742    0.0688411 
H  3.85613    1.26392  -2.26381  -0.074332    -0.215967    0.164558  
H  2.99706   -1.73338   0.877829 -0.532043     0.325934    0.0324113 
H  1.85853   -3.49936   2.02911   0.210404     0.108043   -0.0682676 
36
Energy=-233.15414984 Properties=species:S:1:pos:R:3:forces:R:3
C  1.51366    2.88681   -4.88767  -0.617509  -1.12318     0.498774  
N  2.57791    2.32167   -4.09697  -0.0640774 -0.02531     0.119575  
C  3.88838    2.84662   -4.36293   0.289492   0.157179   -0.00598939
C  2.29098    1.66062   -2.92584   0.449718   0.0264964   0.195594  
C  1.14958    0.856148  -2.7823    0.465664   0.542968   -0.386065  
C  0.862743   0.208488  -1.62447   0.264014  -0.265634    1.2058    
C  1.73825    0.292642  -0.52509   0.093205   0.6503     -0.181315  
C  1.52434   -0.344359   0.741419 -1.08382   -0.83634     0.735368  
C  0.349857  -0.460715   1.40248  -1.42619   -1.4367     -0.943364  
C -0.0681197 -1.4361     2.42571   2.26344    1.08583     1.21053   
C -1.29725   -2.00179    2.73942  -0.966567  -0.00620273 -0.706492  
C -1.52982   -2.72463    3.90564   0.797953   0.236058   -0.771511  
C -0.464654  -2.91976    4.77918  -0.369388   0.0693812  -0.529833  
N -0.718997  -3.67575    5.95048   0.908687   0.563958    1.04325   
O  0.0762673 -3.48396    6.86568  -0.227299  -0.380064   -0.061922  
O -1.68489   -4.40143    6.03045  -0.087944  -0.0279954  -0.28848   
C  0.781357  -2.33025    4.52025  -0.249794  -0.116271    0.450698  
C  0.952375  -1.58234    3.38384   0.0239738 -0.748134    0.592938  
C  2.911      1.04493   -0.672171  0.139005   0.0840394   0.370381  
C  3.16683    1.72604   -1.8273   -0.131397   0.129539   -0.449478  
H  1.37457    2.31061   -5.79764  -0.157678  -0.115771   -0.29904   
H  1.71759    3.89602   -5.15501   0.215056   0.870493   -0.152592  
H  0.585927   2.86015   -4.29795   0.161952   0.0417338  -0.270473  
H  4.52861    2.20355   -4.99634  -0.389557  -0.127853    0.342271  
H  3.75618    3.76855   -4.91982   0.235531   0.308677    0.0617132 
H  4.40436    3.0433    -3.41568   0.126991   0.155429   -0.608111  
H  0.488016   0.739021  -3.59937  -0.466679  -0.0449398  -0.684637  
H -0.0110006 -0.42347   -1.56997  -0.0259593  0.0461282   0.134723  
H  2.39399   -0.852677   1.11628   0.238668  -0.110419    0.296957  
H -0.566976  -0.0417578  1.04347  -0.112794   0.785218   -0.860093  
H -2.12095   -1.91414    2.02427   0.229678   0.139654    0.24634   
H -2.49028   -3.1483     4.14053  -0.0671754 -0.0073808  -0.0916628 
H  1.57902   -2.39956    5.24729  -0.115052  -0.202739    0.00724236
H  1.91131   -1.11694    3.24865   0.0421257  0.122344   -0.153357  
H  3.61997    1.17855    0.156399 -0.483623  -0.26414    -0.290235  
H  4.02391    2.37626   -1.87897   0.0973461 -0.176345    0.222496  
36
Energy=-233.120139796 Properties=species:S:1:pos:R:3:forces:R:3
C -0.259212  -4.96387  -2.53974    0.605863  -0.366099   1.01923  
N  0.854974  -4.05539  -2.6409     0.221976  -0.201002   0.221694 
C  1.73637   -4.27205  -3.75438    0.0886156  0.0570975 -0.393723 
C  0.814318  -2.85063  -1.97927    0.297696   0.33999   -0.13832  
C  0.232668  -2.71515  -0.708869   0.0679538 -0.407123  -0.8072   
C  0.18678   -1.52487  -0.0581583  0.638647   1.10867    0.0953383
C  0.767773  -0.377085 -0.630234   0.406628  -1.21953    0.22314  
C  0.925156   0.861151  0.0781121 -0.0227092  0.913269   1.41489  
C  1.35309    1.07477   1.34349    0.980867  -0.210308  -2.06575  
C  1.67518    2.3841    1.91053   -1.25869    0.726741   1.06524  
C  2.82117    3.16777   1.86861    0.78065   -0.205301  -0.771201 
C  2.95323    4.36531   2.5651    -0.693185  -0.682343  -0.31311  
C  1.86632    4.81442   3.30849    0.525897  -0.517645  -0.346048 
N  2.02472    6.04317   3.99644   -1.22549    0.225917   1.02626  
O  1.01419    6.45166   4.56108    0.430526   0.204092  -0.173791 
O  3.10392    6.58883   4.05585    0.054669  -0.0879164 -0.263424 
C  0.706227   4.03286   3.41083    0.332211   0.474755   0.376861 
C  0.638195   2.83392   2.74907    0.0729027  0.447496   0.0688913
C  1.40311   -0.508763 -1.87198   -0.39933    0.744518  -0.089348 
C  1.40521   -1.70186  -2.53546   -0.270447  -0.60222   -0.0719698
H -0.0197856 -5.90678  -3.02242    0.0636166 -0.086371   0.135713 
H -1.12869   -4.55993  -3.00062   -0.930265   0.411032  -0.449173 
H -0.477403  -5.14697  -1.47766   -0.0363298 -0.173086  -0.338242 
H  2.72529   -4.69391  -3.49225   -0.311862   0.334203   0.299053 
H  1.2642    -5.00823  -4.39676    0.0350027  0.0949515 -0.374756 
H  1.88132   -3.32968  -4.29581    0.11573   -0.559692  -0.213605 
H -0.180669  -3.56376  -0.23138   -0.369071  -0.637548   0.309164 
H -0.244035  -1.47459   0.930598  -0.0616659  0.12089   -0.0302399
H  0.603904   1.69533  -0.518666   0.214184   0.600836  -0.0444558
H  1.75407    0.300317  1.96352   -0.148573  -0.684375   0.0844749
H  3.65397    2.85811   1.22974   -0.269612  -0.0219744  0.262214 
H  3.8511     4.9568    2.53157    0.0675659 -0.0245793 -0.0803036
H -0.0985173  4.33478   4.06726    0.078687   0.18509   -0.110695 
H -0.253554   2.25142   2.89012   -0.0880973 -0.238559  -0.155709 
H  1.84724    0.353177 -2.38853   -0.187683  -0.281039   0.517326 
H  1.8122    -1.75231  -3.53138    0.193127   0.217166   0.111577 
36
Energy=-233.38827328 Properties=species:S:1:pos:R:3:forces:R:3
C  0.295709   2.82814    4.90796    0.227607  -1.20177   -0.37821  
N -0.412772   2.86143    3.65331    0.142687  -0.432814   0.41006  
C -1.34405    3.94613    3.51373   -0.129155   0.320329  -0.181719 
C  0.0727839  2.16921    2.5689    -0.326463   0.400696  -0.245899 
C  0.695964   0.9181     2.69913   -0.173558   0.556974   0.243833 
C  1.18095    0.237384   1.62968   -0.0891    -0.0511107 -0.787201 
C  1.03499    0.756001   0.328927   0.0188234 -0.233883   0.113698 
C  1.45306    0.0352399 -0.833466   0.366332  -0.7711    -0.320734 
C  1.98264   -1.20926   -0.860157  -0.683915  -2.13978    0.189163 
C  2.1625    -2.18959   -1.94799    0.628794   2.72942   -1.17331  
C  2.64454   -3.49204   -1.92734    0.0285682 -0.811674   0.903138 
C  3.02422   -4.18401   -3.07349   -0.801644   0.722087   0.349245 
C  2.87569   -3.54842   -4.30218   -0.197919  -0.175215   0.552531 
N  3.24641   -4.27607   -5.46027    0.703965   0.883353  -0.891795 
O  3.74202   -3.59591   -6.3539    -0.260881  -0.32087   -0.041185 
O  3.12025   -5.47911   -5.51248   -0.138357  -0.0646018  0.302457 
C  2.43223   -2.21925   -4.36348    0.336578  -0.244823  -0.25663  
C  2.11767   -1.55735   -3.20461   -0.0452486 -0.488943  -0.863792 
C  0.363767   1.97638    0.177108   0.372625   0.211504  -0.493335 
C -0.0816722  2.67156    1.26431   -0.139315   0.228758   0.52122  
H -0.304647   2.33415    5.6662    -0.0950157 -0.161047   0.270639 
H  0.532058   3.80742    5.24959    0.201392   0.911556   0.19444  
H  1.23231    2.26923    4.76812   -0.241972   0.192523   0.203405 
H -1.72377    4.3482     4.47226    0.274499  -0.680648  -0.311685 
H -0.820362   4.76857    3.03738   -0.147341   0.557495  -0.314981 
H -2.19321    3.62643    2.89817    0.137037   0.151402   0.111266 
H  0.790105   0.479591   3.65716    0.0477554 -0.283175   0.790156 
H  1.62581   -0.73567    1.77472    0.0663488  0.114442  -0.0140815
H  1.29545    0.562051  -1.75695   -0.0997692  0.110795  -0.228136 
H  2.09678   -1.81483    0.0146316  0.0734264  0.442828   1.13934  
H  2.69712   -4.02445   -0.972678   0.135427   0.253657  -0.227715 
H  3.40594   -5.18921   -3.04126   -0.0252592 -0.0561443  0.103125 
H  2.41147   -1.69439   -5.30887   -0.0629136 -0.219497  -0.0500629
H  1.82191   -0.528652  -3.298     -0.0424124  0.0355945  0.0857466
H  0.244676   2.4524    -0.805866   0.110499  -0.465597   0.3715   
H -0.504528   3.65266    1.12765   -0.172126  -0.0207216 -0.0744881
36
Energy=-232.843542208 Properties=species:S:1:pos:R:3:forces:R:3
C -4.4058     0.132753   -1.80711   -0.0497142   0.369333   0.678835 
N -3.28185    1.02261    -1.65837    0.256555   -0.138144   0.451314 
C -3.59672    2.42402    -1.64254    0.0581825   0.384014   0.152356 
C -2.09616    0.541232   -1.15507    0.29723     0.394188   0.205751 
C -1.63192   -0.751667   -1.44399   -0.71111     0.629657   0.163402 
C -0.464688  -1.2294     -0.942344   1.46702     0.152751   0.836862 
C  0.350889  -0.413727   -0.135042   0.371223    1.79562   -1.18406  
C  1.71719   -0.622183    0.30805    1.07276    -1.15886    0.189728 
C  2.89682    0.0214406   0.152548  -2.07769     0.591082   1.45316  
C  4.12051   -0.241243    0.914723   1.05493    -1.33227   -0.894893 
C  4.67397    0.341462    2.04756   -0.67183     0.643249   0.634338 
C  5.92928    0.00364864  2.54427   -0.673224   -0.307645  -0.678347 
C  6.64518   -0.995169    1.89192   -0.452851    0.714658  -0.0164752
N  7.91642   -1.32199     2.42604    0.750345   -1.20828   -0.846113 
O  8.33936   -2.43224     2.11733    0.00412628  0.368562   0.30331  
O  8.5393    -0.515061    3.07936   -0.295985    0.105359   0.161783 
C  6.14058   -1.57912     0.720807   0.641649    0.0747403  0.362371 
C  4.92143   -1.17942     0.237115   0.313798   -0.198648   0.353992 
C -0.0708153  0.898769    0.114831  -0.15311     0.210376   0.277581 
C -1.26719    1.35327    -0.36037   -0.639652   -0.107326  -0.0887532
H -4.29709   -0.70487    -1.1245    -0.0830789  -0.168524   0.139108 
H -4.48423   -0.246993   -2.79766   -0.111989   -0.316385  -0.988423 
H -5.32975    0.677889   -1.56563    0.173759   -0.257117  -0.0416317
H -2.91763    3.05275    -1.03577   -0.484005   -0.506242  -0.250611 
H -3.50776    2.79264    -2.65929   -0.240921    0.279585  -0.328802 
H -4.62313    2.55136    -1.2786     0.201684    0.244649  -0.0735195
H -2.19975   -1.38017    -2.07765   -0.519274   -0.447508  -0.462591 
H -0.13292   -2.21972    -1.21614    0.0630267  -0.0387024  0.0700583
H  1.68477   -1.53649     0.872134   0.813234   -0.546538   0.47638  
H  2.98515    0.970708   -0.333338  -0.3865      0.372135  -0.577797 
H  4.08781    1.07641     2.6078     0.169765   -0.16727   -0.277881 
H  6.34983    0.471074    3.41709   -0.0726719   0.0596171  0.0618272
H  6.74055   -2.28301     0.16023    0.0330044  -0.0436947  0.218502 
H  4.59489   -1.62508    -0.684395  -0.264933    0.023073  -0.119685 
H  0.50149    1.57646     0.763077  -0.0588979  -0.513539  -0.406531 
H -1.61394    2.33111    -0.0711289  0.205144    0.0440393  0.0454559
36
Energy=-233.204899869 Properties=species:S:1:pos:R:3:forces:R:3
C  6.87871   0.518147   1.00293    -0.306751    1.06086    -0.291067 
N  6.07455   0.209683  -0.15256     0.174503    0.776319   -0.045382 
C  6.79764  -0.291353  -1.28813    -0.00869649 -0.34088    -0.206126 
C  4.71988   0.0219327 -0.00942575 -0.118179   -0.215917   -0.365069 
C  3.95152   0.778738   0.889156    0.76376    -0.368147   -0.23562  
C  2.61543   0.58944    1.03524    -0.998564   -0.342488   -0.640988 
C  1.93991  -0.361192   0.24644     0.655146    0.98432    -0.405257 
C  0.510587 -0.481176   0.217539   -1.93968     0.387161    0.239447 
C -0.425304  0.495408   0.199021    0.403211    0.6849     -0.314777 
C -1.88672   0.532792   0.055651   -0.213359   -2.75825     0.130279 
C -2.775     1.08323    0.970626   -0.0832523   0.972957    0.668923 
C -4.14477   0.838701   0.947094    0.917054    0.173287   -0.624991 
C -4.64927   0.032588  -0.0684727   0.418861    0.30574     0.481933 
N -6.04916  -0.187519  -0.0773277  -0.243039   -1.26187    -0.914069 
O -6.44915  -0.917931  -0.979182   -0.244707    0.334687    0.250666 
O -6.75851   0.27341    0.788879    0.132823    0.239481    0.040756 
C -3.78172  -0.576255  -0.987042   -0.558365    0.0270381   0.182507 
C -2.43262  -0.348965  -0.895828   -0.24587     0.0666768  -0.088276 
C  2.68315  -1.0839    -0.696009   -0.507155   -0.607619    0.286203 
C  4.03349  -0.914339  -0.803419    0.7104      0.128631    0.201341 
H  7.90354   0.71807    0.704378   -0.0015425   0.110499   -0.0678147
H  6.88046  -0.287787   1.69721     0.0185134  -0.806018    0.745348 
H  6.46689   1.40869    1.49941     0.320938   -0.172803   -0.0316067
H  7.76066   0.219126  -1.47956    -0.649613    0.169703    0.300449 
H  7.05002  -1.3265    -1.08236     0.172183   -0.595668   -0.355969 
H  6.17123  -0.222092  -2.18536     0.243525   -0.00855733  0.177869 
H  4.41829   1.52816    1.47179     0.387905    0.506157    0.480621 
H  2.0601    1.21581    1.71718    -0.0756397  -0.114296    0.0391614
H  0.200191 -1.50948    0.25562    -0.479992   -0.352817   -0.136192 
H -0.185924  1.53239    0.0878326   1.24642     0.592381    0.391701 
H -2.39629   1.77529    1.72907    -0.0273653  -0.374379   -0.149157 
H -4.81967   1.26371    1.66893     0.0380865   0.0629032   0.067855 
H -4.16371  -1.28021   -1.71382    -0.135579    0.174202    0.0236693
H -1.80428  -0.868907  -1.59531     0.309869    0.0236398  -0.0156737
H  2.22432  -1.86325   -1.31979    -0.0360702   0.513896    0.33602  
H  4.59557  -1.55241   -1.46446    -0.0397818   0.0242692  -0.156715 
36
Energy=-233.193209808 Properties=species:S:1:pos:R:3:forces:R:3
C  2.52343   -5.64045  -0.753628    0.202385   0.533574   0.834172 
N  1.3599    -4.82095  -0.525673    0.219377  -0.0589622 -0.375586 
C  0.179426  -5.54224  -0.139275   -0.131134   0.118054   0.300794 
C  1.50466   -3.47258  -0.298018   -0.335644   0.232471   0.294408 
C  2.48652   -2.70663  -0.945971   -0.409315  -0.791452   0.405381 
C  2.63377   -1.37692  -0.716846   -0.58972    1.35186    0.575918 
C  1.76427   -0.704853  0.163222   -1.32378   -0.966756  -1.08335  
C  1.63787    0.725354  0.322309    0.478172   1.53007   -0.263557 
C  0.925435   1.67156  -0.331198    0.418057  -0.97317    1.17402  
C  0.907106   3.08144   0.00545877 -0.371592   0.600932  -0.296382 
C  1.33263    3.65081   1.19875     0.651148  -0.132736   0.782163 
C  1.24767    5.01357   1.46762    -0.0879303 -0.326881  -0.75261  
C  0.745963   5.8477    0.473529    0.110176  -0.99113   -0.419218 
N  0.674838   7.23761   0.738735   -0.8945     1.24239    0.719156 
O -0.324192   7.59755   1.35454     0.572699  -0.163165  -0.381601 
O  1.56892    7.98063   0.400384   -0.0329223 -0.34225   -0.138657 
C  0.266854   5.30822  -0.729187   -0.0113223  0.518295   0.569406 
C  0.322295   3.95328  -0.931928    0.112852  -0.0909712  0.103094 
C  0.742576  -1.44431   0.773359    0.104792   0.321021   0.406087 
C  0.631599  -2.78929   0.567458    0.281289  -0.861852  -0.0785155
H  3.36512   -5.01179  -1.02883     0.0650009 -0.138439   0.107177 
H  2.36561   -6.35163  -1.52879    -0.275244  -0.59938   -0.696961 
H  2.76345   -6.17953   0.174242    0.158707  -0.057328  -0.0804134
H  0.134301  -5.81507   0.932247    0.284219  -0.0864482 -0.198651 
H -0.678788  -4.90194  -0.315473   -0.235549  -0.0699161 -0.244462 
H  0.106354  -6.45383  -0.744151   -0.0245527  0.22452    0.147312 
H  3.13401   -3.17003  -1.64239     0.495859  -0.32887   -0.532581 
H  3.3837    -0.822486 -1.26088     0.0171208  0.0867522  0.0750477
H  2.31115    1.01913   1.10691     0.262093   0.731407   0.312711 
H  0.186098   1.44066  -1.06948     0.0654138 -0.483733  -0.478323 
H  1.79437    3.0119    1.95782    -0.29418    0.210854  -0.240848 
H  1.57165    5.43928   2.40088     0.0687419 -0.0985972  0.0900577
H -0.213091   5.94524  -1.45962     0.177315   0.0489061  0.0419438
H -0.0936578  3.5824   -1.85054     0.0158979 -0.258232  -0.14416  
H  0.0510334 -0.98867   1.49529     0.38773    0.0468731 -0.511815 
H -0.0988196 -3.35107   1.12509    -0.131655   0.0222893 -0.0211621
36
Energy=-233.668566701 Properties=species:S:1:pos:R:3:forces:R:3
C  5.09904  -3.60562    1.67238  -0.628707  -0.388628   -0.184552 
N  3.76841  -3.42034    2.26438   1.29475    0.436011   -0.843498 
C  3.18135  -4.56569    2.84672  -1.40747    0.19764     0.533003 
C  2.97788  -2.40477    1.82586  -0.0725094  0.300189   -1.10204  
C  3.45563  -1.53621    0.79561   0.364628  -0.926589    0.917608 
C  2.63113  -0.614627   0.254308 -1.16188    0.744019    0.0150177
C  1.28911  -0.44021    0.710605  0.236122  -0.26124    -0.0153903
C  0.362472  0.498121   0.122992 -0.332964  -0.565345    0.652043 
C  0.722625  1.4511    -0.727505 -0.401142   1.39064    -0.793154 
C -0.139695  2.40296   -1.40625  -0.908303  -0.124179   -0.215177 
C -1.37911   2.832     -0.907065  0.198888   0.289564    0.968906 
C -2.16875   3.77654   -1.53389   0.0666238 -0.308741    0.94821  
C -1.78324   4.18377   -2.78571  -0.375238   0.856576   -0.943495 
N -2.64476   5.06591   -3.54585  -0.565407  -0.285642    0.49221  
O -3.67252   5.51311   -3.03768   1.06333   -0.39954    -0.208761 
O -2.31818   5.23907   -4.69825  -0.0996688  0.455548   -0.483233 
C -0.592527  3.75993   -3.38726  -0.240836  -0.342887    1.33673  
C  0.220595  2.90855   -2.65959   0.559457  -0.100111   -1.04144  
C  0.816219 -1.2955     1.71754   0.640584   0.0162082  -0.198381 
C  1.64309  -2.27714    2.23368  -0.207581  -0.0463116  -0.0593712
H  5.62639  -4.33965    2.28154   0.10532    0.153131   -0.0863569
H  5.64059  -2.67272    1.65047   0.209478   0.174638    0.334244 
H  5.07619  -3.97226    0.620626 -0.215425   0.00623419  0.490922 
H  2.68547  -4.23766    3.7791   -0.0870621 -0.373032   -0.257055 
H  2.43119  -5.07565    2.18515   0.584216   0.260855    0.451213 
H  3.9725   -5.20412    3.12813   0.578286  -1.08212     0.224215 
H  4.47656  -1.66779    0.422705 -0.668966   0.248781    0.0839801
H  3.0148   -0.0237185 -0.561233 -0.167706   0.15187    -0.0522295
H -0.695435  0.359499   0.416192  0.68207    0.167092   -0.290867 
H  1.7305    1.66986   -1.00847   0.628838  -0.499866    0.0568243
H -1.64389   2.5611     0.108537 -0.0300962 -0.219359   -0.119735 
H -3.01682   4.2192    -0.999772  0.224798  -0.32597    -0.564903 
H -0.321878  4.14606   -4.33957   0.125136   0.0510074  -0.473363 
H  1.1414    2.56913   -3.15905  -0.345866   0.186478    0.494049 
H -0.195658 -1.19874    2.09833   0.167374  -0.0323736  -0.193034 
H  1.19527  -3.00482    2.89746   0.186933   0.195458    0.126859 
36
Energy=-232.187071998 Properties=species:S:1:pos:R:3:forces:R:3
C -3.64661  -2.93346    0.974779   0.773994  -0.244407   0.233922  
N -2.79178  -2.09351    1.82286   -0.297865  -1.33375   -0.680283  
C -3.38407  -1.5119     2.9674    -1.36129   -0.933174   0.563805  
C -1.66928  -1.52965    1.30258    0.161875   0.323155  -1.2108    
C -1.33343  -1.76603   -0.0668588 -0.641503  -0.470123   1.43409   
C -0.30319  -1.10242   -0.632847   1.99488    1.69949   -0.222421  
C  0.507302 -0.190302   0.109317  -0.95042    1.70295    1.33592   
C  1.50505   0.925772  -0.157825  -0.0824346 -1.69259   -2.38414   
C  2.74475   0.469841  -0.286223   1.15089    0.38046   -0.101462  
C  3.89923   1.11394   -0.889716   0.577712   1.58795   -0.50856   
C  4.34354   2.39368   -0.523309   0.119823  -0.228961   0.985248  
C  5.45131   3.00487   -1.0782    -0.2786     0.184396   0.746679  
C  6.03665   2.38401   -2.15217    0.433478  -0.31459   -1.81053   
N  7.07432   3.06757   -2.89897    0.698234  -0.901977  -0.026748  
O  7.36689   2.71982   -4.04264   -0.72335    0.289424   1.14895   
O  7.68375   3.89207   -2.25595    0.290212   0.688368  -0.172553  
C  5.61991   1.13402   -2.62456   -0.553809   0.637946   1.15518   
C  4.58353   0.511779  -1.95058   -0.182742  -0.861818  -0.722151  
C  0.175863  0.0477352  1.4519    -0.853325  -1.06421   -0.0896051 
C -0.914055 -0.589749   2.01708   -0.0334836 -0.057303   0.21997   
H -3.5008   -2.60343   -0.0537147 -0.625682  -0.200207   0.10418   
H -4.68394  -2.84387    1.25758   -0.241652   0.199236   0.0785159 
H -3.40492  -4.01939    1.03357    0.158706   0.612332   0.0756041 
H -4.47391  -1.58838    2.79649    0.235226   0.0620195  0.620237  
H -3.12634  -1.99083    3.94959   -0.0680517  0.338641  -0.794006  
H -3.14063  -0.485851   2.94152    0.132378   1.24241    0.57572   
H -1.95487  -2.44948   -0.654549   0.859357   0.38056    0.116836  
H -0.124866 -1.26582   -1.68307    0.253568   0.15659   -0.153212  
H  1.2234    1.93359   -0.517441  -0.0531025 -0.868772   0.328787  
H  3.09155  -0.469836   0.0870743 -0.641631  -0.895294  -0.00367143
H  3.92262   2.8467     0.366942  -0.224241   0.0300263 -0.180813  
H  5.86746   3.9052    -0.612727  -0.254683  -0.28188   -0.581775  
H  6.14206   0.679421  -3.43075    0.115573  -0.196959  -0.452912  
H  4.25587  -0.460137  -2.3513     0.111996   0.408245   0.493064  
H  0.764644  0.730352   2.05658   -0.220811  -0.0505928 -0.176187  
H -1.22106  -0.267615   3.0033     0.220772  -0.327585   0.0551108 
36
Energy=-232.997327703 Properties=species:S:1:pos:R:3:forces:R:3
C  1.54799   5.5758   -0.907488  -0.0690625  -0.2828     0.658233  
N  0.338259  4.834    -0.531125   1.26926     0.140642  -1.35143   
C -0.639031  5.54332   0.204259   0.668123    1.43274    0.758155  
C  0.371055  3.47546  -0.487478   0.769687   -0.480062   0.401147  
C  1.58504   2.7907   -0.805909  -0.728993    1.13507   -0.11772   
C  1.67167   1.45498  -0.63137   -0.655779   -1.21271    0.304293  
C  0.562898  0.678839 -0.175417   0.204899    0.533929  -0.246035  
C  0.658996 -0.741175  0.0684753 -0.615591    0.0519252  0.190762  
C  1.70298  -1.49339  -0.256308   0.619329   -0.292509   0.825605  
C  1.93374  -2.88161   0.133204  -0.257671   -1.55786   -0.39926   
C  2.72068  -3.3971    1.17455   -0.701388    1.10037    0.632229  
C  2.84565  -4.74704   1.44036    0.00942346  0.488568   0.457679  
C  2.2975   -5.61721   0.532705   0.187572   -1.03252   -1.3637    
N  2.5667   -7.03591   0.660088  -0.769607   -0.548226  -0.538553  
O  2.82061  -7.73093  -0.323269  -0.162086    1.1833     0.919409  
O  2.39658  -7.4662    1.77838    0.390797   -0.422467   0.423471  
C  1.54794  -5.1899   -0.569503   0.602296    0.6236     0.979728  
C  1.3514   -3.8278   -0.716439  -0.344571   -0.429995  -0.93178   
C -0.627718  1.34955   0.143377   0.593311    0.150378  -0.342723  
C -0.699516  2.72536   0.01801    0.0699825  -0.309328   0.121602  
H  1.54269   6.51258  -0.350362   0.0744598   0.0237392 -0.151267  
H  1.56595   5.76694  -1.96919   -0.128758    0.191378  -0.402389  
H  2.49399   5.03448  -0.676832  -0.742424    0.533878   0.195439  
H -0.176242  5.71429   1.19391   -0.448489    0.495734   0.128952  
H -0.947751  6.52803  -0.237928   0.320763   -0.97846    0.174315  
H -1.4564    4.89396   0.355759  -1.10167     0.0231827  0.00142179
H  2.44974   3.37289  -1.14061   -0.46479    -0.716135   0.0343169 
H  2.62435   0.990022 -0.825503  -0.0362629  -0.221506   0.00848742
H -0.224642 -1.17288   0.575593   0.71613     0.105274  -0.225644  
H  2.56081  -1.14856  -0.792806   0.250958    0.667199  -0.217339  
H  3.09233  -2.70871   1.92484    0.190284    0.089244  -0.203248  
H  3.30075  -5.07755   2.38063    0.0200653  -0.006783  -0.687273  
H  1.10694  -5.91148  -1.21299   -0.117132   -0.29397   -0.421623  
H  0.778257 -3.51098  -1.6017     0.180833    0.0455534  0.650083  
H -1.49787   0.801477  0.490821   0.242058    0.0565261  0.0170003 
H -1.58038   3.21442   0.412422  -0.0359538  -0.286895  -0.282349  
36
Energy=-232.152771209 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7373     1.21058   -0.54596    -0.279838     0.823795  -0.530014  
N  5.66451    1.27578   -1.54609     0.459309    -1.4058     0.743414  
C  5.65308    2.37682   -2.4322      1.26333      0.0252114 -1.22116   
C  4.49729    0.617408  -1.31639    -0.632444    -0.171279   1.16838   
C  4.33581   -0.126402  -0.106133    1.03781      0.466314  -1.03036   
C  3.13691   -0.666747   0.198522   -1.04561     -0.286489  -0.588325  
C  2.01511   -0.560581  -0.678936   -0.180658     2.0351     3.03891   
C  0.697899  -0.753647   0.145257    0.949041    -1.79918   -3.49725   
C -0.217564  -0.075232   0.825621    0.161028    -0.0583655 -0.572565  
C -1.5848    -0.511242   1.06537    -0.667528    -0.36513    0.535511  
C -2.36881   -1.32671    0.234864    1.0123      -0.871246  -0.0661502 
C -3.63731   -1.76046    0.568624    0.443431    -0.236133  -0.574628  
C -4.20515   -1.22564    1.69691    -1.04904      0.798583   1.32823   
N -5.59673   -1.48154    2.0125      0.301728    -0.996152   0.807557  
O -5.99688   -1.38236    3.17205     0.541054     0.328167  -1.10759   
O -6.2566    -1.91212    1.0939     -0.538273     0.0967496 -0.192973  
C -3.5179    -0.356204   2.55194     0.680665    -0.639768  -1.03203   
C -2.20566   -0.0539407  2.23229    -0.284426     0.947346   0.741351  
C  2.16964    0.174019  -1.86449    -0.348236    -0.511221   0.801824  
C  3.3822     0.775309  -2.15061     0.00770202  -0.307651   0.0656235 
H  7.68314    1.30844   -1.07867     0.0673361   -0.0252522  0.0868706 
H  6.70107    0.27635   -0.00747534  0.333524    -0.161179  -0.293929  
H  6.68346    2.0122     0.22581    -0.141553    -0.159965  -0.505444  
H  6.70312    2.53448   -2.74104    -0.364285     0.0657866 -0.27333   
H  5.00998    2.25824   -3.34481     0.809462     0.0236371  1.01364   
H  5.37652    3.21049   -1.84806    -0.654433     1.58295    0.218002  
H  5.18103   -0.203124   0.585522   -0.805342    -0.149097  -0.221991  
H  3.04488   -1.16591    1.14923    -0.283234    -0.0752641  0.056878  
H  0.490397  -1.76918   -0.24201    -1.00908      0.144534   0.753624  
H -0.0613622  0.884188   1.27029     0.538314     0.505995  -0.0645096 
H -1.89248   -1.79926   -0.616456   -0.000543056  0.252468  -0.0956763 
H -4.11393   -2.55381   -0.0177905  -0.0278515    0.656956   0.232349  
H -3.99263   -0.0106736  3.43765    -0.229155     0.258601   0.374965  
H -1.68989    0.648966   2.90494    -0.0437216   -0.5091    -0.373076  
H  1.34606    0.279568  -2.56366     0.0247072    0.117777   0.28238   
H  3.41427    1.45062   -2.99535    -0.0454919   -0.401704  -0.00850911
36
Energy=-231.857562993 Properties=species:S:1:pos:R:3:forces:R:3
C  4.96384    4.34866   -1.08382    0.287503   0.157573   0.751224 
N  4.62082    3.49422    0.05972   -0.455378   1.06683   -0.591354 
C  5.62934    3.23697    1.01624    0.729406   1.38499    0.821895 
C  3.58865    2.61569   -0.0472183 -0.342093  -0.575301  -1.10138  
C  2.85048    2.54335   -1.26948    0.885832   0.985313   1.07062  
C  1.91783    1.58219   -1.43821   -1.31444   -2.18395    0.437775 
C  1.60251    0.645676  -0.407108   1.59506   -2.55655    0.86689  
C  1.08294   -0.848873  -0.32273   -1.35663    2.64527   -2.58102  
C  0.0218385 -1.01137    0.457569  -0.45824   -0.394729   0.436024 
C -1.05057   -1.99195    0.395387  -0.217102  -2.11404   -0.771239 
C -0.898129  -3.32144    0.817999   0.300221   0.357454   0.940189 
C -1.90633   -4.26365    0.751894   0.427917  -0.0540204  0.5985   
C -3.05308   -3.908      0.0885597 -1.2133    -0.0783074 -0.275611 
N -4.09496   -4.88808   -0.14031    0.280749  -0.93169    0.587855 
O -4.32264   -5.74285    0.715285   0.339807   0.989428  -0.662336 
O -4.62305   -4.84953   -1.22856   -0.362443   0.0886628 -0.0741359
C -3.26653   -2.62134   -0.419608   1.08769   -0.484613   0.811537 
C -2.27049   -1.68247   -0.214788  -0.270023   0.820692  -0.736141 
C  2.32987    0.71105    0.791111   0.370178   1.38539   -0.207359 
C  3.3245     1.66035    0.943653   0.030848   0.0840952  0.22989  
H  4.20844    5.13275   -1.13441    0.0342057  0.11994   -0.241387 
H  4.97936    3.77838   -1.99957    0.0421792 -0.169202  -0.36416  
H  5.96559    4.82964   -1.00452   -0.724607  -0.417765   0.355167 
H  6.35438    4.06618    0.918524  -0.198673  -0.303245   0.499653 
H  5.2854     3.16635    2.08264    0.180417   0.129428  -1.04197  
H  6.11888    2.36127    0.690322   0.937322  -1.42491    0.282768 
H  3.09145    3.24308   -2.07631   -0.469743  -0.440324   0.427872 
H  1.42991    1.52729   -2.39759   -0.205081  -0.242297  -0.076754 
H  1.28416   -1.53306   -1.16875   -0.118865   0.558795   0.558975 
H -0.19868   -0.41908    1.31964    0.202959   1.18567    0.0745342
H -0.0202314 -3.57638    1.40044    0.143101   0.0079771 -0.294698 
H -1.79687   -5.21704    1.28059   -0.130017   0.309146  -0.585116 
H -4.19454   -2.38965   -0.88261   -0.350595   0.157562  -0.327524 
H -2.44793   -0.682973  -0.641491   0.250445  -0.403482   0.449659 
H  2.12349    0.0222222  1.60425    0.225446   0.120789  -0.257601 
H  3.9563     1.58113    1.81841   -0.164055   0.219403  -0.0112327
36
Energy=-231.913095728 Properties=species:S:1:pos:R:3:forces:R:3
C  4.6927   -2.34158    4.01234   -0.234312    0.580735  -0.144828 
N  4.72315  -2.0736     2.5692    -1.01393    -0.24439    1.32151  
C  5.999    -1.83298    2.01252    0.0136511   0.273622  -1.40621  
C  3.61317  -1.58884    1.95149   -0.772204    0.808787   0.5258   
C  2.43179  -1.34392    2.71857    1.08901    -0.842033  -0.467619 
C  1.37172  -0.733324   2.14802   -1.21359     1.28295   -1.54916  
C  1.36785  -0.356319   0.770517   1.0103      3.17577   -1.4427   
C  0.72064   0.872074  -0.0476535 -1.43894    -2.73568    3.35107  
C  0.296193  0.612397  -1.27795   -0.563602    0.46604   -1.20688  
C -0.817715  1.22011   -1.98531   -0.527499    1.15397    0.080251 
C -1.19703   2.56253   -1.83224    0.840869    0.437065  -0.1459   
C -2.22931   3.14922   -2.5385     0.632431    0.41477    0.248403 
C -3.01453   2.3231    -3.30169   -0.875596   -0.343432  -0.991244 
N -4.19772   2.84055   -3.95814    0.153002    1.18194    0.0140707
O -4.14292   3.92511   -4.53713    0.188467   -1.02112    0.541701 
O -5.20958   2.19384   -3.80791   -0.182477   -0.245791  -0.268781 
C -2.74627   0.958787  -3.46288    0.758075    0.91432    0.806705 
C -1.62533   0.451051  -2.82947   -0.282973   -1.12814   -0.199752 
C  2.5284   -0.590335   0.0172525  0.422218   -0.997539   0.787511 
C  3.63526  -1.16518    0.615708   0.053491   -0.116219  -0.20338  
H  5.45451  -1.7151     4.47617    0.00530812 -0.0790857  0.246791 
H  4.88498  -3.38376    4.21476    0.279761   -0.397326  -0.0518232
H  3.71143  -2.11239    4.48743    1.16267    -0.186155  -0.328236 
H  6.01761  -2.3222     1.02099    0.264658    0.344191   0.18935  
H  6.24278  -0.743356   1.89513   -0.102499   -0.741487   0.153834 
H  6.69746  -2.3407     2.6184     1.06738    -0.260711   0.608497 
H  2.42431  -1.61149    3.78019   -0.608877    0.263331  -0.848436 
H  0.526579 -0.513604   2.77964   -0.246935    0.183581  -0.102589 
H  0.232833  1.64381    0.577499   0.319811   -0.506404  -0.441016 
H  0.75639  -0.0806497 -1.94916    0.212862   -0.957015   0.305479 
H -0.53453   3.2228    -1.28444   -0.109741   -0.136402   0.196009 
H -2.34495   4.23872   -2.53058   -0.272891   -0.599815   0.0946897
H -3.3619    0.377454  -4.10498   -0.293716   -0.367036  -0.184955 
H -1.44439  -0.628385  -2.95045    0.199608    0.610895   0.0405811
H  2.57123  -0.32353   -1.03405    0.168515    0.050412   0.41256  
H  4.55214  -1.19161    0.0418792 -0.102325   -0.236595   0.0586892
36
Energy=-232.704422034 Properties=species:S:1:pos:R:3:forces:R:3
C  5.63157   -0.0378357    3.51884   -0.437123  -0.301756  -0.252336 
N  4.20101    0.106044     3.8158     1.52239    1.03278   -1.08689  
C  3.78641   -0.268646     5.1145     1.10414   -1.13808    0.684394 
C  3.30285    0.146468     2.79585    0.100788  -0.631532  -0.841757 
C  3.76554    0.0449546    1.4469     0.028059   0.329972   1.36987  
C  2.87769   -0.0573642    0.435274  -2.00891    0.0667213 -1.01622  
C  1.46785   -0.0220443    0.660524  -0.551025  -0.616661   1.55806  
C  0.289446  -0.220304    -0.196498   1.12536   -0.157311  -1.21169  
C  0.273818   0.512354    -1.30293   -0.848157   0.339491  -1.19992  
C -0.626766   0.414337    -2.43883   -1.08875   -0.790776  -0.501164 
C -2.01261    0.233079    -2.31243   -0.175537   0.808671   0.601037 
C -2.87573    0.172304    -3.38944   -0.217774   0.229509   0.800481 
C -2.31407    0.125616    -4.63999    0.569014  -0.745268  -1.68282  
N -3.15041   -0.136087    -5.79489    0.466655   0.890254  -0.545784 
O -2.65838   -0.484871    -6.86762   -0.236182   0.124509   1.31323  
O -4.31713    0.142349    -5.63395   -0.68721   -0.318237  -0.243338 
C -0.935722   0.238098    -4.85633   -0.564879   0.1218     1.29528  
C -0.129789   0.421489    -3.74622    0.957474  -0.110473  -0.609103 
C  1.01145    0.0715468    1.98415    1.12701    0.0419043  0.298595 
C  1.92055    0.120058     3.02574   -0.160873  -0.0364088 -0.0397504
H  5.96283   -0.977916     3.95985    0.241401  -0.0243009  0.0338124
H  6.19422    0.789074     3.92346    0.128714   0.260242   0.385416 
H  5.86011   -0.0606469    2.42871   -0.105435  -0.0759762  1.22678  
H  3.78401   -1.37437      5.10081    0.0231264 -0.0314726  0.683785 
H  4.44771    0.0923359    5.94689   -0.542155  -0.137622  -0.923521 
H  2.78425    0.0389882    5.23175   -0.722497   0.519221   0.721279 
H  4.84304   -0.000396581  1.25824   -0.972007   0.0834134 -0.420855 
H  3.27154   -0.193737    -0.558589  -0.228213  -0.0025223 -0.25533  
H -0.454438  -1.02184     -0.0276232  0.692277   0.64278    0.111498 
H  0.929134   1.33328     -1.50105    0.929614   0.0501019  0.37421  
H -2.4556     0.339639    -1.3289     0.127149  -0.243835   0.0298191
H -3.95713    0.236944    -3.22559    0.524047  -0.371288  -0.271219 
H -0.561561   0.243155    -5.85093    0.236786  -0.129824  -0.431405 
H  0.953098   0.485289    -3.93554   -0.535245   0.16756    0.3173   
H -0.0509905  0.104727     2.20413    0.243164  -0.130672  -0.0829063
H  1.52815    0.0426162    4.03106   -0.0651912  0.285084  -0.188843 
36
Energy=-233.099305207 Properties=species:S:1:pos:R:3:forces:R:3
C  6.4813    1.94231    0.158834    0.200109   -0.557144    0.706802  
N  6.04249   0.56381   -0.0914638   0.291465    1.90489     0.615075  
C  6.91851  -0.212815  -0.883      -0.294572   -0.126007   -1.56551   
C  4.72301   0.249525   0.00240066 -0.662298    0.793032   -0.401061  
C  3.78081   1.26685    0.350769    1.03501    -0.559747   -0.0474107 
C  2.4576    1.00296    0.31048    -1.24792    -0.953694   -0.0392855 
C  1.95474  -0.289861  -0.0292105   0.489749   -0.334857   -0.236958  
C  0.563116 -0.662025  -0.14773     0.54221     0.0899097  -0.381497  
C -0.388178  0.0429275  0.451686   -1.75808    -0.00822872 -0.161712  
C -1.8195   -0.16591    0.303673   -0.538063    0.0350659  -0.0722055 
C -2.44752  -0.91207   -0.705405    0.76985    -1.02948     0.212923  
C -3.80941  -1.13968   -0.750899    0.640967   -0.251451   -0.378668  
C -4.58816  -0.460299   0.15104    -0.858124    0.667084   -0.190546  
N -6.02913  -0.545779   0.025495   -0.601356    0.705408   -0.135332  
O -6.62057  -0.0438798 -0.929913    1.09403    -0.722233    0.827285  
O -6.57407  -1.05988    0.975974   -0.455219   -0.211214    0.167133  
C -4.05036   0.354435   1.15417     0.515322   -0.912707   -0.826464  
C -2.67142   0.446826   1.22838    -0.317782    0.932474    0.566535  
C  2.87739  -1.28818   -0.377241    0.361593    0.681044    0.182304  
C  4.2309   -1.0026    -0.390389   -0.131837   -0.124801   -0.0730807 
H  5.67152   2.443      0.689437    0.872533    0.21064    -0.0486532 
H  6.70144   2.45376   -0.765302   -0.0826518   0.204383   -0.45852   
H  7.40502   2.01456    0.777425   -0.550695   -0.475602   -0.262948  
H  6.26925  -0.820524  -1.54024     0.714506    0.254218   -0.242808  
H  7.6199    0.397083  -1.51274    -0.609947   -0.460391    0.689323  
H  7.42592  -0.884263  -0.247071    1.14582    -0.818889    0.533532  
H  4.14887   2.26807    0.597269   -0.861356   -0.579159   -0.116684  
H  1.78283   1.81649    0.521052   -0.256443   -0.0836887  -0.00616265
H  0.317605 -1.52989   -0.788729    0.239254    0.610084    0.549272  
H -0.214279  0.856013   1.12345     0.597984    0.221123    0.190399  
H -1.8253   -1.49965   -1.37063     0.00927004  0.244223   -0.110312  
H -4.21359  -1.89238   -1.43685     0.040065    0.660138    0.176935  
H -4.70051   0.818456   1.85505    -0.245212    0.329352    0.314734  
H -2.26894   1.11001    2.00989    -0.0407001  -0.513189   -0.368202  
H  2.5424   -2.28676   -0.639716    0.0122011   0.267113   -0.0249329 
H  4.89228  -1.75194   -0.8048     -0.0596924  -0.0876933   0.416707  
36
Energy=-231.356344336 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89706  -0.829352   0.575798  -0.0069737  -0.000143002 -0.680629  
N  6.06311   0.179328  -0.0894679  0.418123   -1.32695      0.604655  
C  6.48185   1.52125    0.0504641 -0.559664    1.06212     -1.02873   
C  4.75515  -0.0891156 -0.345999  -0.692804   -0.807953     0.763985  
C  4.20993  -1.35562    0.0318284  0.970044    0.689254    -0.746519  
C  2.88472  -1.58239   -0.0886265 -1.44398     0.424383    -0.517532  
C  1.99675  -0.604136  -0.63102   -1.64943     1.0592       3.89233   
C  0.494252 -0.606953   0.0106462  2.28146    -1.68327     -3.86708   
C -0.391809  0.322461   0.345763   0.848966    0.348801    -1.01769   
C -1.82912   0.270658   0.0990664 -1.71045    -0.609353     1.00458   
C -2.54661   0.630289  -1.05214    1.36497    -0.758523    -0.443229  
C -3.91774   0.505886  -1.1668     0.187238   -0.00362053  -0.33262   
C -4.61242   0.165828  -0.0339745 -0.588314   -0.43864      1.03344   
N -6.06144   0.16547   -0.0219608 -0.876447   -0.713038    -1.19052   
O -6.66561  -0.853451  -0.355561   0.839313    0.93511      0.575472  
O -6.58891   1.22822    0.216782   0.00163091 -0.0645405    0.254612  
C -3.98216  -0.150187   1.17524    0.387554    0.242981    -1.28388   
C -2.59847  -0.128605   1.19679   -0.29009     0.104643     1.03213   
C  2.5287    0.641725  -0.996969   0.0606864  -0.508612     0.206636  
C  3.87742   0.894572  -0.82163    0.0120213  -0.0328889   -0.311445  
H  6.24583  -1.66627    0.827704   0.949375    0.196611     0.276715  
H  7.35857  -0.428009   1.46461   -0.0274021   0.158531     0.401063  
H  7.73049  -1.21022   -0.0578011 -0.590785    0.362096     0.00647926
H  6.63037   1.92407   -0.968601  -0.114065    0.349583     0.301622  
H  5.75471   2.17172    0.606024   0.626689   -0.53413     -0.295085  
H  7.43086   1.49151    0.510035   0.962081    0.415971     0.693826  
H  4.87411  -2.11054    0.465001  -1.00449     0.088006    -0.44449   
H  2.50905  -2.52837    0.265598  -0.312181   -0.0109791    0.0539095 
H  0.174562 -1.58823   -0.388398  -0.788417    0.475857     0.514553  
H -0.150069  1.26653    0.784984   0.695035    0.553169    -0.0475416 
H -1.99041   0.830845  -1.96063    0.0754467   0.230145     0.121637  
H -4.39385   0.605561  -2.14855    0.104277    0.22326      0.622775  
H -4.56974  -0.453125   2.00724   -0.1991     -0.071662     0.483869  
H -2.12264  -0.358293   2.1629    -0.0526947  -0.0173926   -0.666283  
H  1.89315   1.4153    -1.4164     0.0101675  -0.126453     0.31878   
H  4.21627   1.91033   -0.976793   0.112208   -0.21158     -0.289774  
36
Energy=-231.53975228 Properties=species:S:1:pos:R:3:forces:R:3
C -2.46338  -4.40063  -1.19469    0.347088  -0.459869   0.720949  
N -1.90594  -3.72457  -0.0166868  0.887717  -0.673523  -0.981937  
C -2.73751  -3.60492   1.11981   -0.192545  -1.50634    1.05995   
C -0.884766 -2.83973  -0.167934   0.0513513  0.616173  -1.07831   
C -0.362991 -2.58457  -1.47434   -0.27403   -0.822169   1.01737   
C  0.551761 -1.60877  -1.65649    1.11353    1.66212    0.453296  
C  1.06122  -0.837586 -0.567733  -1.69019    3.86394    0.624621  
C  1.42804   0.763668 -0.587678   1.47136   -4.6442    -2.20189   
C  2.01093   1.38771   0.428209   0.727117  -0.062778  -0.284676  
C  3.07307   2.37846   0.313682   0.0353773  1.58041    0.125986  
C  4.31987   2.24896  -0.317299  -0.812922  -0.662397  -1.12298   
C  5.23461   3.27928  -0.418675  -0.120035  -0.737623  -0.335968  
C  4.96244   4.42894   0.278255   0.618965   0.939326   0.225272  
N  5.95698   5.48135   0.318781   0.505237  -0.387978   0.143045  
O  7.11817   5.25642  -0.0211532 -1.29289   -0.0191806  0.0878575 
O  5.56896   6.53004   0.781753   0.216261   0.64364   -0.00998038
C  3.77024   4.62189   0.98587    0.22992   -0.989005  -0.772953  
C  2.83599   3.60141   0.949682  -0.12444    0.731425   1.06468   
C  0.5462   -1.08224   0.714436  -0.301704  -1.06829   -0.302086  
C -0.432062 -2.0439    0.893194   0.394611   0.0683104  0.150662  
H -1.78044  -4.21242  -2.02303   -0.713681  -0.588392   0.179284  
H -3.44972  -4.02925  -1.42548   -0.371449   0.340307  -0.127944  
H -2.57127  -5.50252  -1.0709     0.268174   0.623648   0.316696  
H -3.17546  -4.60591   1.29021    0.107708   0.275673   0.318626  
H -2.22771  -3.25663   2.05751   -0.580376  -0.517826  -1.10272   
H -3.52785  -2.96958   0.829248  -1.25987    1.11032    0.284547  
H -0.755115 -3.15531  -2.32238    0.790822   0.723663   0.255767  
H  0.871127 -1.41038  -2.6665     0.156402   0.274896  -0.0761885 
H  1.6535    1.03748  -1.63579   -0.0626666  0.210291   0.709386  
H  1.79685   1.20702   1.45978   -0.172946  -0.409409   0.35236   
H  4.49903   1.36714  -0.921648  -0.0198161 -0.153539   0.232095  
H  6.09211   3.18236  -1.09377   -0.231871   0.0989625  0.650842  
H  3.59338   5.55226   1.46793   -0.0837132  0.387774   0.312789  
H  1.91475   3.76346   1.53074    0.351179  -0.203423  -0.512221  
H  0.905026 -0.523234  1.57293   -0.295136  -0.140982  -0.294531  
H -0.904107 -2.09702   1.86531    0.327465  -0.103969  -0.081694  
36
Energy=-232.816702434 Properties=species:S:1:pos:R:3:forces:R:3
C -6.75484   -0.406387   0.850397   0.689512   0.592778   0.579123
N -6.10315   -0.0912778 -0.393385  -2.73201   -0.573869  -0.895327
C -6.91502    0.688977  -1.31701    0.84703    0.748002  -0.405413
C -4.7341    -0.0913377 -0.493731   2.13245   -0.982426  -1.12578 
C -3.94277    1.03979   -0.190016   0.0723811 -1.17297   -0.485868
C -2.56423    0.953492  -0.10192   -0.740192  -0.450573  -0.738623
C -1.89529   -0.20572   -0.485596   0.409737   0.0948885 -0.257873
C -0.453881  -0.352798  -0.460207   0.549217   0.671604   0.398227
C  0.440012   0.524768   0.0715311 -0.778683  -0.160359  -0.260834
C  1.86632    0.355828   0.242968  -0.45528    0.635865   0.490403
C  2.63078   -0.483332  -0.526407   1.13601   -0.495128   0.311235
C  3.97548   -0.683101  -0.219787  -0.377375  -0.32428   -1.52885 
C  4.60126    0.0470403  0.753075   0.594328  -0.0276741  0.6356  
N  6.02076   -0.169512   1.00852    0.218998   0.764923   0.706552
O  6.70156   -0.736069   0.180946  -0.474787  -0.194643  -0.241424
O  6.49121    0.284185   2.0484    -0.653809  -0.188469  -0.47093 
C  3.84621    0.93964    1.52547    0.177987  -0.312971  -0.196412
C  2.5106     1.09089    1.26446   -0.463755  -0.0339121  0.101769
C -2.65023   -1.25576   -1.00112   -1.05046    0.0378456  0.503413
C -4.03043   -1.25129   -1.03166   -0.653363   1.61005    1.83911 
H -6.14802   -1.17237    1.29825   -0.112433  -0.694804   0.427331
H -7.83591   -0.668969   0.849778   0.957129   0.0920497 -0.561209
H -6.5994     0.48667    1.45829   -0.547986   0.198885   0.801844
H -6.80421    0.206946  -2.27321   -0.459671  -0.427271  -0.701551
H -7.99448    0.820429  -1.07683    1.11191   -0.273156   0.19461 
H -6.4285     1.66489   -1.5029    -0.469821   0.194968   0.368328
H -4.41784    1.98181   -0.0956943 -0.38507    0.593363   0.57191 
H -2.00296    1.80629    0.15438    0.415854   0.797997   0.373108
H -0.126054  -1.27731   -0.901121   0.298232  -0.204817   0.066938
H  0.0706644  1.46711    0.467521  -0.0659977 -0.207781   0.104851
H  2.21373   -1.0196    -1.33941   -0.348823  -0.360454  -0.469308
H  4.53221   -1.3508    -0.872739   0.104139   0.0618749  0.333019
H  4.32978    1.46975    2.31373    0.198305   0.301181   0.324656
H  1.89543    1.74004    1.88656    0.278968  -0.073785  -0.168898
H -2.24212   -2.19477   -1.24954    0.966027  -0.624579  -0.477173
H -4.51083   -2.19226   -1.25807   -0.38871    0.387643  -0.146546
36
Energy=-231.779162592 Properties=species:S:1:pos:R:3:forces:R:3
C -4.26247   2.95496  -3.47042   -1.25924   -0.127394  -0.968695 
N -4.7011    1.65016  -3.03903   -0.650463  -0.746906   1.0789   
C -5.63888   0.853974 -3.82601   -0.396327   1.27993   -0.207968 
C -3.86328   0.955855 -2.20215    0.72182   -1.51564    2.85374  
C -2.81932   0.128775 -2.67542   -0.816348   0.423789   1.07364  
C -1.86721  -0.393675 -1.81745   -1.16348    0.190874   0.299718 
C -2.00626  -0.272635 -0.437427   0.540887   0.766841  -0.947682 
C -0.939621 -0.752336  0.436069   1.2321    -0.0614893  1.51607  
C  0.305915 -0.283084  0.719538  -0.623502   1.29239   -1.04682  
C  1.29675  -0.496022  1.77918   -2.09725   -1.80735    0.670179 
C  2.65922  -0.543263  1.6309     0.302548  -0.331737   0.427834 
C  3.454    -1.09116   2.63603    0.80913    1.02554   -0.493581 
C  2.92436  -1.46222   3.84141   -0.563465  -0.411368   0.486696 
N  3.77792  -1.99173   4.89944    1.21091    0.357395   0.595541 
O  3.90778  -3.19053   5.02332   -0.562306   0.144467  -0.32803  
O  4.40449  -1.18791   5.58485   -0.856514  -0.283482  -0.75457  
C  1.53777  -1.38495   4.02803    0.625319   0.053054   0.0522721
C  0.749299 -0.903732  3.01729   -0.21355   -0.175486  -0.264516 
C -3.15177   0.349051  0.0520393  0.0959144  0.430732  -0.517689 
C -4.08708   0.958771 -0.75996    1.30218    0.383907  -2.27863  
H -3.61593   2.78389  -4.31201    1.00868    0.529439  -0.509052 
H -3.84363   3.70118  -2.75951   -0.336662  -1.20706   -0.114717 
H -5.19591   3.33663  -3.88786    0.096858   0.870109  -0.0113992
H -5.84758   1.51765  -4.64754   -0.165529  -0.174526  -1.02639  
H -5.3626   -0.154671 -4.20874    0.23495    0.810937   0.605884 
H -6.61614   0.827635 -3.3084     0.387872  -0.55685    0.231353 
H -2.81255  -0.145702 -3.69846    0.293415   0.213757  -0.837696 
H -1.08451  -0.982863 -2.20245    0.852167  -0.415434  -0.397357 
H -1.34079  -1.60485   0.954599   0.285442  -0.408126   0.731658 
H  0.690219  0.553363  0.1417    -0.427153   0.135286  -0.591497 
H  3.1301   -0.201436  0.745516   0.247425   0.100043  -0.701862 
H  4.52782  -1.09039   2.46567   -0.169676  -0.203125   0.145553 
H  1.12639  -1.72105   4.95217   -0.271039  -0.0718988  0.420246 
H -0.33483  -0.884448  3.12281    0.35798    0.0185858  0.076557 
H -3.3096    0.549914  1.07417    0.192648  -0.364371   1.20284  
H -4.81926   1.58272  -0.267972  -0.225744  -0.164827  -0.470528 
36
Energy=-232.06238743 Properties=species:S:1:pos:R:3:forces:R:3
C -5.09907   -0.212797   4.2483     0.497471   0.857785    0.0447933
N -5.20253    0.152275   2.86      -2.82298   -1.00225     0.183965 
C -6.33839    0.995914   2.51205    0.896647   0.820551   -0.0936617
C -4.10537    0.0814469  2.03805    1.20613   -1.08573    -2.3208   
C -3.18883    1.14707    1.88876   -0.495002  -1.35547    -0.359129 
C -1.98947    0.978849   1.21883   -0.43492   -0.638885   -0.863237 
C -1.72344   -0.191818   0.513684  -0.945492  -1.07852    -0.339056 
C -0.545576  -0.609015  -0.244834   1.3937     1.89098    -1.20953  
C -0.138447   0.0767907 -1.34748   -0.126821   1.62337     1.3704   
C  1.20215    0.213239  -1.93953   -0.656457  -2.97474    -0.153513 
C  1.97493    1.29588   -2.27303    0.12318   -0.0420301  -0.473942 
C  3.11577    1.12701   -3.05542    0.0564467  1.15811     0.851251 
C  3.57293   -0.117949  -3.39044    0.257461  -0.56858    -0.656399 
N  4.7913    -0.251943  -4.18093    0.475541  -0.840541    0.272058 
O  5.27864    0.73055   -4.69722   -0.44152    0.248164    0.132856 
O  5.31761   -1.35966   -4.24774   -0.754287   0.525132    0.178235 
C  2.81845   -1.24082   -3.0253     0.374059   0.240768   -0.0660333
C  1.66408   -1.07095   -2.30875    0.209606  -0.127391   -0.211746 
C -2.71654   -1.1664     0.466473  -0.885086   0.145904    1.30181  
C -3.89286   -1.08297    1.18426    0.403941   1.59232     1.91323  
H -4.19314   -0.785238   4.33281    0.185266  -0.634756    0.302899 
H -5.96129   -0.70863    4.74667    0.433256   0.23474    -0.84374  
H -4.89408    0.73905    4.74146   -0.151475   0.136143    0.961855 
H -6.29225    1.13365    1.44535   -0.35888   -0.280736   -0.636421 
H -7.36006    0.67031    2.81266    1.07083   -0.109746    0.0300533
H -6.12454    2.018      2.87711   -0.542676   0.00806271  0.469769 
H -3.46392    2.10715    2.2417     0.0527436  0.559171    0.686172 
H -1.31353    1.78266    1.14832    0.746888   0.750293    0.0705495
H  0.0575241 -1.39655    0.170687   0.183878  -0.0717993   0.140374 
H -0.79815    0.835138  -1.76092   -0.251494   0.117503    0.372668 
H  1.70671    2.27731   -1.9775    -0.311294   0.66285     0.156697 
H  3.69356    2.0209    -3.2773    -0.022227  -0.28       -0.186095 
H  3.15497   -2.20487   -3.3312     0.179774  -0.461629   -0.0996663
H  1.03637   -1.92597   -2.06025    0.332105   0.196651   -0.105971 
H -2.58008   -2.11081    0.0198611  0.519878  -0.635486   -0.914002 
H -4.49171   -1.98092    1.23474   -0.398194   0.41977     0.0933124
36
Energy=-232.173929623 Properties=species:S:1:pos:R:3:forces:R:3
C  2.99457  -1.43151   -3.43947    -0.885497   0.209489   -0.19076   
N  2.98854  -0.278245  -2.57868     3.10943    0.441908    0.152074  
C  3.86833   0.828426  -2.94091    -0.599534  -0.154596   -1.26431   
C  1.94009  -0.0352459 -1.72658    -0.928582   0.172276    2.66933   
C  0.783163  0.6765    -2.11752     0.626287  -0.611421    0.974312  
C -0.33867   0.730344  -1.30871     1.12659    0.0130318   0.215364  
C -0.304374  0.239152  -0.00640183 -0.370713   0.446603   -0.0943654 
C -1.45169   0.300279   0.877676   -1.1969    -0.10529     0.180371  
C -2.76578   0.41299    0.542439   -0.31937   -0.546192   -1.54949   
C -4.04478   0.193727   1.23241     2.42191    0.065571    2.05122   
C -5.29389   0.633844   0.876647   -0.362678   0.143189    0.408276  
C -6.32688   0.638842   1.81209    -0.646662  -0.316568   -1.22315   
C -6.16935   0.0819374  3.05152     0.343375  -0.116783    0.773303  
N -7.27541   0.0518774  4.00241    -1.33253   -0.215892   -0.136378  
O -7.29879   0.837929   4.92487     0.647682  -0.0886547  -0.188907  
O -8.1965   -0.72978    3.78078     1.04906    0.393795   -0.173916  
C -4.91046  -0.409716   3.4215     -0.501342   0.103445   -0.0968606 
C -3.87835  -0.358675   2.52315     0.0858332  0.135971    0.163958  
C  0.902469 -0.26542    0.47027     0.439901  -0.323075   -0.76372   
C  2.02372  -0.417704  -0.320619   -0.985818  -0.11901    -2.36273   
H  2.61438  -2.23243   -2.83158     0.147281  -0.820384    0.112301  
H  3.92974  -1.71194   -3.97283    -0.520333   0.53439     0.845779  
H  2.21173  -1.21738   -4.16924    -0.0664507 -0.429859   -0.842537  
H  3.20736   1.66009   -3.11531    -0.060767   1.03744     0.281751  
H  4.70789   1.13847   -2.2782     -0.682533  -0.674622   -0.144316  
H  4.22944   0.613738  -3.96422     0.411074  -0.0196775   0.568571  
H  0.808793  1.23221   -3.01892    -0.170389  -0.00852815 -0.900462  
H -1.19619   1.24388   -1.63875    -0.805922   0.40323    -0.394522  
H -1.14807   0.221422   1.90636    -0.190854  -0.174781    0.388339  
H -3.02626   0.534509  -0.505708    0.547945   0.147784   -0.341522  
H -5.49102   1.00863   -0.0945195  -0.0363636  0.398994   -0.646186  
H -7.29708   0.988446   1.46771     0.127635   0.0215153   0.272859  
H -4.78199  -0.798257   4.40575     0.122501  -0.252336    0.423957  
H -2.87972  -0.687378   2.80866    -0.450927  -0.00697544 -0.00460958
H  1.00646  -0.722778   1.41368    -0.343606  -0.0158285   1.21482   
H  2.83031  -1.00491    0.0941784   0.251266   0.331837   -0.37784   
36
Energy=-232.025984569 Properties=species:S:1:pos:R:3:forces:R:3
C -6.86685  -0.315359  -0.96269   -0.579983   0.665889    0.663427 
N -5.95327   0.797756  -0.994545  -1.54965    0.283292   -1.54416  
C -6.53725   2.13068   -0.934935   0.715325   0.219565    0.715454 
C -4.64329   0.587761  -0.642069   2.87127    0.284082   -0.749048 
C -4.1828    0.684069   0.69081    0.316484  -0.112756   -1.48054  
C -2.91091   0.270169   1.04656    0.464934   0.193589   -0.905679 
C -1.9784   -0.0864152  0.0761253  0.170048  -0.526795   -1.454    
C -0.639166 -0.700815   0.180781   1.63875    1.42277     1.18732  
C  0.496197 -0.0468584 -0.186921  -1.76237    0.225549   -0.329935 
C  1.90575  -0.211452   0.129997   0.0583104 -0.662956    1.23641  
C  2.73169  -1.05986   -0.561789   0.857378  -0.281196    0.488837 
C  3.99032  -1.37862   -0.055446   0.143128  -0.194446   -1.3926   
C  4.49096  -0.756081   1.05494    0.228951   0.0107316   0.862744 
N  5.82618  -1.08788    1.53932    0.771008   0.69731     0.0370041
O  6.21701  -2.23311    1.46827   -0.534023  -0.0678717  -0.18833  
O  6.53848  -0.173807   1.94627   -0.998182  -0.351035   -0.170694 
C  3.67728   0.144629   1.75498    0.438672  -0.192621   -0.419174 
C  2.4168    0.411741   1.2916    -0.763257  -0.0394563  -0.116597 
C -2.34966   0.0288968 -1.26072   -1.49951    0.123179   -0.0924375
C -3.62859   0.355607  -1.66505   -1.5412    -0.461878    1.92915  
H -6.49293  -0.998973  -0.222149   0.0858446 -0.873129    0.0616899
H -7.15011  -0.828684  -1.90816    0.55347    0.451269    0.334128 
H -7.75277   0.143683  -0.520348  -0.5651    -0.538715   -0.163086 
H -5.87354   2.76693   -1.49497    0.0624995  0.467503   -0.729409 
H -7.58414   2.25987   -1.29204    0.953151  -0.570103    0.278379 
H -6.4156    2.53016    0.0894061 -0.63486   -0.0681013   0.0887568
H -4.8066    1.14552    1.41186   -0.598259  -0.134821    0.633678 
H -2.6055    0.326992   2.05228    0.223715  -0.106531    1.03978  
H -0.593755 -1.59967    0.769503   0.207902  -0.170204    0.249445 
H  0.407794  0.833071  -0.818696  -0.526879   0.260292    0.119392 
H  2.42231  -1.51458   -1.46732   -0.331309  -0.356704   -0.521726 
H  4.60361  -2.04739   -0.654397   0.0239766  0.00854882  0.343002 
H  4.05583   0.589618   2.64654    0.133892   0.287524    0.367967 
H  1.74996   1.06828    1.84939    0.243097  -0.142408   -0.121288 
H -1.7392   -0.284519  -2.06017    1.11872   -0.136322   -0.42006  
H -3.85411   0.214519  -2.71229   -0.395947   0.386954    0.162212 
36
Energy=-231.94766828 Properties=species:S:1:pos:R:3:forces:R:3
C -2.04696   4.45664   -3.50928   -0.156783   0.191664    0.957303  
N -2.99387   3.50361   -2.98244   -1.11942   -0.00707117 -0.883962  
C -4.26834   3.33793   -3.67486   -0.012039   0.733155    0.154901  
C -2.5179    2.41395   -2.29655    0.267254  -1.98856     2.51944   
C -2.063     1.24095   -2.94079   -0.369703   0.542783    1.32639   
C -1.40213   0.24468   -2.24346   -0.588693   0.223908    0.718164  
C -1.32133   0.278765  -0.853935   0.964638   0.813699    1.62738   
C -0.446717 -0.541612   0.0218295 -1.00011   -1.22649     0.277684  
C -0.537636 -0.691886   1.3713    -0.720596   1.28815    -1.00057   
C -0.115676 -1.71544    2.31651    0.187175  -1.28872    -0.989973  
C  1.07612  -1.66927    2.9933     0.251321  -0.832918    0.292764  
C  1.54778  -2.79976    3.65789    0.49486    0.947015    0.892235  
C  0.784149 -3.9286     3.77517   -0.487649  -0.591426   -0.322046  
N  1.27452  -5.08716    4.51385    0.626479  -0.226786    1.23238   
O  1.8028   -6.00082    3.91763   -0.398639   0.35414    -0.408809  
O  1.20322  -5.05557    5.73959   -0.290344   0.383115   -1.07423   
C -0.455191 -3.98237    3.12359    0.565044   0.0283698   0.427866  
C -0.891836 -2.89272    2.4187    -0.0802208  0.550387   -0.622454  
C -1.96253   1.31929   -0.187266  -0.350198   1.15935    -0.975627  
C -2.56164   2.37914   -0.83817    0.924967  -0.0029813  -2.27418   
H -2.68771   5.24893   -3.85169    0.21718    0.605597   -0.602553  
H -1.25982   4.1979    -4.25165   -0.659447  -0.356731    0.255261  
H -1.57657   4.83016   -2.59798    0.61223    0.18656    -0.156923  
H -4.33606   4.25945   -4.22728   -0.330065   0.161683   -0.844828  
H -4.4391    2.47114   -4.35287    0.382114   0.365419    0.562634  
H -5.1014    3.44881   -2.95557    0.331332  -0.693347   -0.00304703
H -2.29628   1.10035   -3.9644     0.290625   0.117407   -0.837212  
H -1.04916  -0.604763  -2.75516    0.525953  -0.755473   -0.573581  
H  0.12127  -1.23309   -0.5747     0.366793  -0.454104    0.163573  
H -1.08507   0.0539277  1.94165   -0.321315   0.168567   -0.255689  
H  1.67517  -0.795427   2.99684    0.413328   0.562459   -0.176176  
H  2.49286  -2.69825    4.18574   -0.103556  -0.25699    -0.136205  
H -1.02362  -4.8824     3.17878   -0.368255  -0.33023     0.00847526
H -1.82756  -2.93254    1.86223    0.225429  -0.0425321   0.210887  
H -1.89621   1.4678     0.853673   0.0604265 -0.383358    0.970339  
H -2.84282   3.22413   -0.2263    -0.350113   0.0542868  -0.459612  
36
Energy=-231.93602314 Properties=species:S:1:pos:R:3:forces:R:3
C -1.43299   5.41706  -1.01557   -0.604431   0.801926  -0.77948  
N -1.15172   4.4931   -2.08869    0.615127  -0.747659  -0.840513 
C -0.400712  4.92836  -3.26252   -0.741512   0.689806   0.228517 
C -1.06358   3.16351  -1.75885   -0.833132  -3.24846   -0.309765 
C  0.123284  2.57161  -1.27008   -1.3088    -0.161248  -0.48162  
C  0.1299    1.28705  -0.754867  -0.723303   0.41429   -0.900529 
C -0.990342  0.467664 -0.864989   0.586514   0.877861   0.746833 
C -0.981019 -0.850281 -0.239929  -0.584761  -0.960773   0.835443 
C -0.989377 -1.25385   1.05968   -1.03803    1.48915   -2.13996  
C -1.35743  -2.58573   1.52626    2.02093   -0.265192   0.53954  
C -2.47636  -3.34254   1.29008    0.0183411 -0.250361   0.347194 
C -2.63756  -4.57126   1.92759   -0.703088  -0.0464932 -0.952511 
C -1.63834  -5.11838   2.68481    0.463519  -0.242533   0.26363  
N -1.82248  -6.44009   3.27418   -0.463388  -0.308344   1.22592  
O -1.09249  -7.36171   2.97908    0.143932   0.618928  -0.397543 
O -2.70723  -6.54636   4.11942    0.381469   0.428073  -0.829799 
C -0.469612 -4.37792   2.90664   -0.385242  -0.48073   -0.0679399
C -0.336524 -3.14321   2.32988   -0.233505   0.281702   0.322015 
C -2.09827   0.963446 -1.54687    0.156864   0.584194   0.310653 
C -2.18545   2.26296  -2.00466    1.85417    1.32468    1.38291  
H -0.740131  6.22224  -1.18043    0.434359   0.663462   0.725332 
H -1.48986   5.11991   0.0550021  0.400427  -0.394616  -1.08528  
H -2.40517   5.79305  -1.33921   -0.512487   0.487789   0.761811 
H -0.49718   5.99853  -3.19631    0.556843   0.715667  -0.19381  
H  0.669097  4.64718  -3.39148   -0.708165  -0.125439   0.37113  
H -0.981335  4.70957  -4.1783     0.378155  -0.565098   0.30811  
H  1.03367   3.10453  -1.36584    0.567454   0.59558    0.396835 
H  1.02295   0.882836 -0.371394   0.824004  -0.321468   0.521471 
H -1.03849  -1.56503  -1.04144   -0.315659  -0.827026   0.0857121
H -0.885255 -0.502424  1.83798    0.0486711 -0.0975207 -0.0740948
H -3.25053  -2.99914   0.653504  -0.503711   0.349846  -0.392798 
H -3.53975  -5.13024   1.69158    0.159575   0.0132603  0.26434  
H  0.284887 -4.78952   3.53714    0.438514  -0.172532   0.202337 
H  0.540903 -2.52993   2.53199   -0.176976  -0.30751   -0.0599783
H -3.01325   0.446036 -1.61838   -0.582003  -1.12423   -0.0703578
H -3.16051   2.59487  -2.33109    0.369326   0.311008  -0.263758 
36
Energy=-232.021865182 Properties=species:S:1:pos:R:3:forces:R:3
C -3.66706   0.0311091 -4.89428   -0.491843    -0.839848  -0.656104 
N -4.18548  -0.75265   -3.80148   -1.44556      0.782332  -1.16672  
C -5.09641  -1.84121   -4.12753    0.494531    -0.570294   0.736784 
C -3.48115  -0.757293  -2.62324    0.0176062    0.347622   3.00472  
C -2.43458  -1.66983   -2.35891   -0.96388      0.953138   0.43771  
C -1.61044  -1.52314   -1.2567    -1.19735      0.28887    0.0696126
C -1.89438  -0.579389  -0.27325    0.626818     0.390436  -1.26027  
C -0.935664 -0.361346   0.810921   1.05815      1.0928     1.45003  
C  0.167985  0.424143   0.94084   -1.18158     -0.297072  -1.74494  
C  0.987259  0.893031   2.0541    -1.54497     -0.590064   1.35047  
C  2.2796    0.495562   2.28306    0.358505     0.121036   0.796426 
C  2.87739   0.736456   3.51868    1.06969     -0.0659338 -1.03999  
C  2.25621   1.48972    4.47674   -0.383544     0.0960825  0.845413 
N  2.92712   1.74994    5.74542    0.00138978   0.94006    0.303939 
O  3.7726    0.976706   6.14118   -0.156917    -0.2982    -0.430921 
O  2.65225   2.78677    6.34368   -0.289236    -0.693392  -0.677662 
C  0.949165  1.93951    4.24706    0.596187     0.0659655  0.0316606
C  0.338288  1.65026    3.05625   -0.367836    -0.337344  -0.307197 
C -3.05393   0.178849  -0.410338   0.229637     0.0641018 -0.723237 
C -3.86204   0.129618  -1.52856    1.47769     -1.10048   -1.8895   
H -2.63474  -0.246435  -5.00758    0.926253     0.478843  -0.262549 
H -3.81476   1.13339   -4.92295    0.000592141 -0.708592   0.550628 
H -4.18999  -0.426382  -5.736      0.135282     0.632185  -0.477348 
H -5.87297  -1.8003    -3.38306   -0.900341     0.132018   0.138762 
H -5.54355  -1.85801   -5.14732    0.661665     0.294855   0.84543  
H -4.61281  -2.80748   -3.89069    0.0677381   -0.0240834 -0.618947 
H -2.32903  -2.51736   -2.98542    0.404246    -0.341999  -0.745068 
H -0.820896 -2.20165   -1.10106    0.878095    -0.544223   0.0321469
H -1.32415  -0.912375   1.6488     0.285744     0.0174532  0.881825 
H  0.553281  0.929192   0.0589658 -0.319814    -0.131731  -0.532305 
H  2.83417  -0.0285035  1.54802    0.255968    -0.476904  -0.496746 
H  3.90718   0.408092   3.63628   -0.226893     0.0114641  0.265317 
H  0.453001  2.48473    5.01697   -0.238196     0.309251   0.297888 
H -0.695219  1.94549    2.87865    0.300555    -0.0331556  0.105047 
H -3.31304   0.963673   0.243053   0.0484178    0.463081   1.17323  
H -4.61147   0.90299   -1.61639   -0.18681     -0.428272  -0.28754  
36
Energy=-231.905821954 Properties=species:S:1:pos:R:3:forces:R:3
C -1.15078    3.58724  -4.32895    0.731339   -0.59642     0.592177  
N -1.43723    3.9414   -2.96088   -0.838099    1.36083    -0.496259  
C -2.15379    5.19802  -2.77979    0.326827    0.090893    0.599783  
C -1.59464    2.95695  -2.01724    0.406411   -1.52085     2.58779   
C -2.81459    2.27053  -1.82115    1.2279      0.230342    0.613425  
C -2.89037    1.15048  -1.01163    0.588836    0.909982    0.478022  
C -1.81092    0.766887 -0.220359   0.93804    -1.06914    -1.16931   
C -1.77469   -0.544938  0.459228   0.487206   -0.0625162   0.96623   
C -0.801879  -1.48617   0.599393   0.0132409   2.98482     0.100626  
C -0.612788  -2.39881   1.73116   -1.64669    -1.61818    -1.18054   
C  0.0531726 -2.2838    2.92439    0.128032   -0.324051   -0.165642  
C  0.191343  -3.39175   3.75836    0.057663    0.905592    0.711301  
C -0.443635  -4.57249   3.4867    -0.303959   -0.360678   -0.153673  
N -0.326491  -5.68273   4.42567    0.768659   -1.22699    -0.0303516 
O -1.26091   -6.00603   5.12688   -0.0974376   0.639772   -0.408368  
O  0.736787  -6.29749   4.42204   -0.581769    0.851556   -0.165086  
C -1.16267   -4.69885   2.29069    0.205627   -0.161107    0.666181  
C -1.24735   -3.62844   1.44102    0.308885   -0.0772682  -0.076795  
C -0.672462   1.56813  -0.23495    0.0220024   0.21761    -0.993763  
C -0.516113   2.64473  -1.08488   -1.77718    -0.203123   -1.88526   
H -0.422624   4.32835  -4.60479    0.195951    0.453822   -0.934082  
H -1.94511    3.46709  -5.09854    0.0521759   0.253618    0.757736  
H -0.597347   2.65168  -4.23057   -0.0988144  -0.215509   -0.414232  
H -1.41751    5.93546  -3.05002    0.0960924   0.76793    -0.626805  
H -3.09371    5.36696  -3.35267    0.477135   -0.415175    0.312841  
H -2.30028    5.4144   -1.70491   -0.347745   -0.53667    -0.427864  
H -3.69639    2.66798  -2.25294   -0.527853    0.00301473 -0.733587  
H -3.80644    0.642655 -0.907236  -0.860632   -0.616866   -0.0918994 
H -2.66424   -0.574707  1.06289   -0.201827   -0.639502    0.596118  
H  0.0605377 -1.44466  -0.0607166  0.00633221  0.160835    0.00151595
H  0.502862  -1.37104   3.21959    0.352275    0.640355    0.0889976 
H  0.719526  -3.23564   4.69579   -0.0191353  -0.227713   -0.182951  
H -1.61467   -5.63675   2.0621    -0.312713   -0.386471   -0.135602  
H -1.75704   -3.72183   0.482725   0.0565968  -0.0672695   0.361766  
H  0.21651    1.32017   0.273237   0.511774   -0.571174    0.975456  
H  0.477668   3.06288  -1.15571   -0.345149    0.425707   -0.137898  
36
Energy=-232.442669934 Properties=species:S:1:pos:R:3:forces:R:3
C -6.78445   0.107015  -0.393577  -0.451651  -1.08882     0.501272  
N -5.91868  -0.76089   -1.15597   -0.72189   -0.576705   -0.676357  
C -6.36389  -1.23139   -2.46349   -0.207586   1.4609     -0.170246  
C -4.57296  -0.714469  -0.889033   2.68142   -1.51226     0.706397  
C -3.71095   0.250257  -1.45837   -0.0271856 -1.03828     0.880933  
C -2.40764   0.402755  -1.01827   -0.487381  -0.93349    -0.15866   
C -1.84388  -0.506218  -0.126969   0.406024  -0.382233   -0.0784557 
C -0.477542 -0.462642   0.35483    0.552226   0.993145   -0.388     
C  0.463528  0.442131  -0.0294706 -0.742546  -0.468761    0.127445  
C  1.78105   0.63078    0.537624  -0.222007   0.669355   -0.854602  
C  2.40298  -0.264612   1.3695     0.810129   0.296281    0.687078  
C  3.63084   0.0530348  1.9471    -0.100928  -1.3978     -0.09217   
C  4.31146   1.1869     1.59745    0.209206   0.383975   -0.08871   
N  5.62179   1.44096    2.18574    0.546455   1.17973     0.61108   
O  6.6033    0.855316   1.78199   -0.647407  -0.322649   -0.201833  
O  5.68268   2.30238    3.0591    -0.492021  -0.621671   -0.65605   
C  3.7106    2.09709    0.717711   0.295547  -0.296779    0.46214   
C  2.47611   1.81399    0.197376  -0.548571   0.00563623  0.0269839 
C -2.61494  -1.59475    0.271601  -1.20388    0.346809   -0.00423544
C -3.94345  -1.74677   -0.0716749 -0.758164   2.32629    -0.58977   
H -7.68807   0.114618  -0.975771  -0.602536   0.648864    0.0419029 
H -6.49528   1.12394   -0.0473235  0.35959   -0.68816    -0.695302  
H -6.9959   -0.523692   0.471723  -0.365691   0.553426    0.782364  
H -5.62201  -0.873884  -3.15685    0.58977   -0.401024   -0.799331  
H -6.56897  -2.31093   -2.64439    0.214342   0.686807    0.737258  
H -7.23844  -0.61077   -2.73489   -0.078003  -0.709215    0.0561618 
H -4.05729   0.817479  -2.28317   -0.418601   0.782864   -0.255132  
H -1.79765   1.14912   -1.44115    0.441647   0.80829    -0.350394  
H -0.255577 -1.21142    1.09419    0.163537  -0.0384679   0.176193  
H  0.211616  1.15393   -0.81121   -0.0253176 -0.0693815   0.190083  
H  1.95369  -1.19155    1.61731   -0.342441  -0.541425    0.179022  
H  4.07964  -0.701544   2.58843    0.0403953  0.296123    0.0151539 
H  4.22528   3.00159    0.487086   0.18962    0.406083   -0.215126  
H  1.96938   2.53184   -0.446639   0.290302  -0.166573    0.109979  
H -2.30074  -2.2926     0.995686   0.940168  -0.641693    0.489544  
H -4.49389  -2.51114    0.457681  -0.286568   0.0508041  -0.506616  
36
Energy=-232.888819901 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57916  -0.917079  -2.2157    -0.144331  -0.305599  -0.36035   
N  5.97757  -0.543192  -0.952407   1.04912    0.317238  -1.32975   
C  6.77882  -0.633617   0.202425   1.04932   -0.21386    0.507174  
C  4.63393  -0.452715  -0.886529  -2.99723   -0.68565    0.297846  
C  3.97638   0.720179  -0.484118   1.65252    0.607283   1.12337   
C  2.64134   0.823154  -0.233346  -0.924223  -1.38084    0.234076  
C  1.79172  -0.311002  -0.369408  -0.22999    0.903897  -0.0473981 
C  0.343199 -0.299371  -0.0673872  1.02325   -0.52823   -0.499138  
C -0.291495  0.674135   0.593608   0.557798   1.1229     0.615617  
C -1.71173   0.789264   0.856437   0.638996  -0.532488  -0.749295  
C -2.49025  -0.324034   0.584295  -1.52707   -0.0195177  0.970015  
C -3.85654  -0.329828   0.879962   1.20689   -0.302376  -0.602896  
C -4.43409   0.845453   1.30974    0.212924   0.72759    0.591338  
N -5.81691   0.907239   1.59809   -0.729777  -1.16376   -0.25107   
O -6.42682  -0.146392   1.65401    0.14931   -0.431754   0.0245267 
O -6.37028   1.96469    1.7296     0.0266803  1.28171    0.188093  
C -3.66288   1.99056    1.58311   -0.0594256 -0.561544  -0.955095  
C -2.32245   1.96686    1.28241   -0.318256  -0.504753   0.555872  
C  2.39864  -1.4437    -0.920174  -0.0783948 -0.113018   0.498569  
C  3.75437  -1.56611   -1.11623    0.576336   1.34537   -1.0438    
H  5.79927  -1.15286   -2.92732   -0.475998  -0.782511   0.0444171 
H  7.3486   -1.74153   -2.20672   -0.753663   0.837174   0.303679  
H  6.9506   -0.0310599 -2.70659    1.07295    0.504696   0.133328  
H  7.32525  -1.53806    0.0294174  1.0672    -0.734297   0.252574  
H  7.51664   0.158101   0.45009   -0.494163   0.0938323 -0.543324  
H  6.22146  -0.840357   1.08949   -0.765162   0.224351   0.58018   
H  4.61011   1.57717   -0.157474  -0.405739  -0.598152  -0.623786  
H  2.2813    1.73861    0.166724  -0.382494   0.513079   0.0388251 
H -0.20454  -1.17408   -0.433058   0.303019   0.364783   0.00910694
H  0.338431  1.48039    1.00672   -0.47533   -0.246186  -0.304829  
H -2.03934  -1.2476     0.327927   0.23153   -0.476197  -0.329828  
H -4.37749  -1.25839    0.71486   -0.442717   0.227508   0.0965049 
H -4.16266   2.88425    1.89197   -0.107846   0.218264   0.232372  
H -1.71719   2.79794    1.50959    0.540692   0.86288    0.0934545 
H  1.79698  -2.32154   -1.05131   -0.246404  -0.272236  -0.198188  
H  4.1102   -2.40807   -1.68926    0.199688  -0.299588   0.447807  
36
Energy=-231.744546551 Properties=species:S:1:pos:R:3:forces:R:3
C  4.00281  -4.73637   1.40785    0.286828  -0.914463   0.259478 
N  3.20095  -3.88852   2.27063    2.73012   -0.968411  -1.44193  
C  2.7031   -4.42785   3.47428   -1.17942   -0.451007   0.656969 
C  2.72289  -2.77578   1.67806   -2.01215    2.22269   -1.19818  
C  2.98647  -1.48772   2.16939    0.241241  -0.994417   1.71437  
C  2.39805  -0.343208  1.72252   -1.97042    0.763947  -1.48214  
C  1.43031  -0.388818  0.679409  -0.606054  -0.766425  -0.936349 
C  0.449426  0.5395   -0.0649818  1.59833    1.18972    1.94959  
C  0.919965  1.38379  -0.988688   1.49583    0.01631    0.35672  
C  0.272501  2.57936  -1.50175   -0.523637  -1.15126   -0.831174 
C -1.05757   2.39896  -1.8452    -0.870106   1.649      0.154712 
C -1.81362   3.4584   -2.35529    0.338537  -1.01744    0.311742 
C -1.16572   4.64011  -2.64402    0.803043   0.357014   0.374256 
N -1.86878   5.7367   -3.19391   -1.5776     0.145021  -0.0725496
O -3.04207   5.8564   -2.88678   -0.162611  -0.289543   0.300469 
O -1.33925   6.48644  -3.96801    1.1047     0.383968  -0.408528 
C  0.187167  4.84084  -2.31209   -0.59158   -0.749685  -0.667376 
C  0.905018  3.78131  -1.81224   -0.525316  -0.0183725  0.407679 
C  1.27219  -1.63795   0.0716641 -0.0156697 -0.470255   0.661086 
C  1.81943  -2.80117   0.560414   1.88228   -0.0695406  0.22507  
H  5.04973  -4.52456   1.57912    0.67585    0.813082  -0.501126 
H  3.80088  -4.78762   0.299506  -0.138379   0.286346   1.33016  
H  3.98396  -5.71494   1.86173   -0.619245  -0.874423  -0.385534 
H  1.70289  -4.69293   3.19889   -1.34892   -0.91482    0.398916 
H  3.15265  -5.30781   3.98035    0.392778   0.701285  -0.910879 
H  2.56944  -3.66792   4.21247    0.307763   0.754297   0.670669 
H  3.56731  -1.40939   3.11767   -0.160892  -0.0940066 -0.948891 
H  2.6035    0.557143  2.24684    0.0880953  0.718966   0.102547 
H -0.539358  0.693572  0.379325   0.385473  -0.297089  -0.143686 
H  1.95656   1.21526  -1.32719   -0.400603   0.257403   0.260348 
H -1.57495   1.52129  -1.55534   -0.174733  -0.714892  -0.0710054
H -2.85976   3.26217  -2.5225    -0.0597204  0.443487  -0.254304 
H  0.649062  5.7678   -2.57899    0.129353   0.29931    0.0658472
H  1.90877   3.91488  -1.52362    1.01332    0.0956831  0.126837 
H  0.560731 -1.72117  -0.726276  -0.10653   -0.0614696 -0.372626 
H  1.77456  -3.68277  -0.0597891 -0.429957  -0.280016   0.298813 
36
Energy=-231.598721084 Properties=species:S:1:pos:R:3:forces:R:3
C -1.94021    -4.48164   2.24845   -0.37481     0.10936    -0.169041 
N -0.835399   -3.61833   2.61153   -1.32344    -0.419753   -0.613416 
C -0.694838   -3.26148   3.97067    1.12075    -0.836831    1.39263  
C -0.278119   -2.86377   1.64305    0.523569    2.74737    -2.40857  
C  1.08968    -2.92395   1.33401    0.109236   -0.931563    1.80176  
C  1.74099    -2.07286   0.493021  -0.62762     1.75726    -0.866583 
C  1.03735    -1.01728  -0.15297    0.362662    1.34144     1.77118  
C  1.73737     0.259709 -0.680604  -0.436074   -2.26367    -1.32893  
C  1.781       1.57467  -0.443055  -0.733996   -1.84965     1.57098  
C  2.54666     2.51767  -1.24269   -0.1705     -0.00735297 -0.525721 
C  2.00128     2.82008  -2.47991    0.432972    1.27312    -0.0784079
C  2.53624     3.84562  -3.26497   -0.22536    -0.966823    0.304265 
C  3.70359     4.44549  -2.84424   -0.414091   -0.159142    0.877998 
N  4.27682     5.46886  -3.6346     1.64419     0.532689   -0.994552 
O  5.12915     5.13988  -4.44117   -0.250804   -0.507375    0.0461589
O  3.99023     6.62072  -3.45349   -0.77749     0.561707    0.493402 
C  4.27934     4.14605  -1.59539   -0.169819   -0.358159   -1.24471  
C  3.73175     3.1333   -0.845561  -0.771183    0.366328   -0.176479 
C -0.350163   -1.03835   0.0175093  0.34724     0.544162    0.259313 
C -0.998652   -1.85798   0.911437   0.44815    -1.95636    -0.48199  
H -2.07986    -4.46068   1.17594   -0.347202    0.759293   -0.38966  
H -2.92912    -4.31607   2.76466    1.0457     -0.00361971 -0.297977 
H -1.61772    -5.50829   2.32557    0.00473497 -0.694542    0.992167 
H -0.293516   -4.18663   4.33063    0.74114    -0.682686    1.50596  
H -0.00989737 -2.45194   4.29934   -0.397403   -0.317547   -1.04024  
H -1.60583    -3.15121   4.51676   -1.09757     0.532841    0.0299777
H  1.72914    -3.58537   1.96357   -0.627755    0.229797   -0.689844 
H  2.79731    -2.15685   0.423165   0.652012    0.0980736  -0.23517  
H  2.19353    -0.159329 -1.58347    0.680101    0.756206   -0.0588604
H  1.22611     1.93399   0.440402   0.47926     0.104429   -0.403012 
H  1.0657      2.41678  -2.76979   -0.516374   -0.51177    -0.184092 
H  2.00906     4.0747   -4.17628    0.321178    0.2799     -0.136146 
H  5.19841     4.62232  -1.32649    0.188163    0.197024    0.216818 
H  4.12232     2.91334   0.107183   0.472921   -0.277594    0.842591 
H -0.925749   -0.268461 -0.45765   -0.199568    0.249749   -0.248763 
H -2.07468    -1.9153    0.858914  -0.112924    0.303696    0.466963 
36
Energy=-231.603102985 Properties=species:S:1:pos:R:3:forces:R:3
C  4.10081   1.11311    4.90338    0.142014   1.08516  -0.411667 
N  3.87675  -0.113675   4.1649     1.42569    1.2123    2.98776  
C  4.89185  -1.0811     4.33924   -0.272599  -1.56396  -0.892976 
C  2.98283  -0.111168   3.15555   -1.19853    0.354161 -3.11026  
C  1.86029  -0.953592   3.1409     1.13288   -1.00658   1.31842  
C  1.02047  -1.12132    2.08146   -0.037985   0.356918 -2.55459  
C  1.24466  -0.417992   0.864195   0.900149   0.778837 -1.7774   
C  0.852862 -0.478376  -0.663733  -1.84545   -1.71331   3.06528  
C  0.316905  0.52717   -1.36309    0.376522   1.13476   0.811628 
C -0.440156  0.447879  -2.59596    1.14744   -0.650289  0.0304051
C -0.819847 -0.8167    -3.01579   -1.38522    0.116165 -0.92238  
C -1.61634  -0.982762  -4.15256    0.8099    -0.118899  0.991191 
C -1.8892    0.126696  -4.92341   -0.158052   0.282333  0.544673 
N -2.6609   -0.0295677 -6.09869   -0.148997   1.04004  -1.38077  
O -2.23684   0.509903  -7.10587    0.450096   0.134432  0.0485487
O -3.72197  -0.591339  -6.08252   -0.541452  -0.865057  0.667456 
C -1.50451   1.41902   -4.52007    0.477793  -1.00908  -0.451086 
C -0.722033  1.55136   -3.39848   -0.713421  -0.412467  0.14158  
C  2.2605    0.541407   0.912314   0.548727  -0.162916  0.492536 
C  3.14422   0.667945   1.95848   -0.848048   0.387221  1.74769  
H  4.44739   1.85449    4.19594    1.12225    0.564483 -0.211878 
H  4.79128   1.08494    5.79461   -0.889789  -0.472573 -1.12389  
H  3.15912   1.58146    5.14385   -0.668271  -0.320067  0.880257 
H  4.53599  -1.81919    3.64996    0.398037  -1.15823  -0.697947 
H  5.97115  -0.925125   4.13113   -0.609805   0.84582  -0.105493 
H  4.81556  -1.56377    5.28871    0.114762  -0.101212  1.16044  
H  1.7553   -1.6828     3.97754   -0.0806698  0.861047 -0.460235 
H  0.268004 -1.86671    2.15857   -0.626912  -0.34666  -0.111297 
H  0.694662 -1.51748   -0.970436   0.302459   0.348862 -0.0960174
H  0.445966  1.54054   -0.946027  -0.20532   -0.413822 -0.235856 
H -0.677858 -1.65827   -2.38841    0.265868  -0.510339  0.265364 
H -1.93688  -1.98839   -4.36899   -0.18368    0.133677 -0.422579 
H -1.72004   2.24374   -5.166     -0.155713   0.278483 -0.0954479
H -0.45019   2.5093    -3.05628    0.365687   0.92043   0.215243 
H  2.4614    1.10442    0.0221115  0.0808933  0.279365 -0.144976 
H  3.7881    1.53337    1.97694    0.50875   -0.289035 -0.161746 
36
Energy=-232.45283072 Properties=species:S:1:pos:R:3:forces:R:3
C  0.511949  -5.75971  -0.443849  -0.927797  -1.01484    0.383447  
N  0.882145  -4.84275   0.620948  -0.0873071 -1.43326   -2.20013   
C  0.79679   -5.25999   1.96911    1.13661    0.380377   0.985067  
C  0.891736  -3.54424   0.258096  -0.923876   3.48986   -0.276964  
C  2.04463   -2.74777   0.338426   0.689758  -1.28077    1.48919   
C  2.07933   -1.39871   0.152292  -1.44094    0.957709  -0.0262623 
C  0.887324  -0.680504 -0.147675   0.876665   0.0369271 -0.0926982 
C  0.830366   0.789269 -0.309261  -0.426357  -0.881439  -0.00309643
C  1.79541    1.63923   0.0564117  0.891284  -0.824938   0.18488   
C  1.82422    3.06446  -0.212328  -0.624501  -0.338616   0.0123424 
C  0.658679   3.7672    0.0470305  0.367013   1.46456    0.290796  
C  0.63014    5.16186  -0.0442241 -0.374806  -1.19017   -0.0746018 
C  1.74457    5.80432  -0.53904    0.936571  -0.162382   0.0727445 
N  1.76452    7.2109   -0.68147   -1.1582     0.796312   0.419148  
O  0.907841   7.84644  -0.0920263 -0.273825  -0.156978   0.304219  
O  2.56624    7.7455   -1.39783    1.07491   -0.0710527 -0.656027  
C  2.93551    5.10812  -0.817872  -1.0603    -0.126702  -0.472588  
C  2.93367    3.7377   -0.7193    -0.162245   0.39335    0.737187  
C -0.23846   -1.47408  -0.387523  -0.0474531  0.323813   0.440084  
C -0.287626  -2.82631  -0.141548   1.35556   -0.853497  -0.879307  
H  0.922468  -6.72479  -0.1787     0.982556  -0.345541  -0.262239  
H  0.723168  -5.54126  -1.5299    -0.0336989  0.35737    1.58633   
H -0.526662  -6.00211  -0.28109   -1.20339    0.171485  -0.778433  
H  1.75883   -4.91061   2.28364    0.774023   0.31959    1.47914   
H  0.0507093 -4.8803    2.69831   -0.243866   0.146617  -0.982034  
H  0.858047  -6.31851   2.09582   -0.30228   -0.80592   -0.34081   
H  2.95949   -3.21215   0.774461  -0.645154   0.175177  -0.680001  
H  2.99449   -0.895246  0.34404    0.496505   0.408366  -0.117295  
H -0.0922898  1.15766  -0.769515   0.394052  -0.092533   0.0292428 
H  2.65705    1.20497   0.591684  -0.227665   0.414031  -0.508951  
H -0.171019   3.28748   0.498124  -0.561789  -0.452265   0.0982981 
H -0.288549   5.64155   0.250367   0.17572    0.44263   -0.154716  
H  3.76413    5.64999  -1.22236    0.294434   0.159652   0.0173369 
H  3.82087    3.19654  -0.888622   0.824429  -0.516675  -0.291359  
H -1.15925   -0.979384 -0.626755  -0.301584   0.176162  -0.250802  
H -1.1412    -3.37733  -0.504406  -0.243069  -0.0664007  0.518867  
36
Energy=-231.648061492 Properties=species:S:1:pos:R:3:forces:R:3
C  2.0206    2.79214   4.97408   -0.182368   0.140142    0.0999777
N  2.64051   2.99766   3.681     -0.488878  -0.637917    0.918679 
C  3.0874    4.29028   3.33293    1.45461    0.803598    0.592076 
C  2.38121   2.08769   2.72048   -1.74223   -1.82091    -2.78446  
C  3.39723   1.38675   2.05236    1.06179    1.57108     0.660048 
C  3.21297   0.588366  0.964026  -1.76371   -0.42548    -1.85251  
C  1.91333   0.410754  0.410796  -1.66032    0.32299    -0.520574 
C  1.19836  -0.118254 -0.881886   3.70782   -0.207986    1.27897  
C  0.46516  -1.23606  -0.90165    0.557601   1.41343    -0.335904 
C  0.222803 -1.89081  -2.19372   -0.613717  -0.584707    1.65851  
C -0.106707 -3.21594  -1.95915   -1.17391   -0.795168   -1.55403  
C -0.558366 -4.03446  -2.9985     0.562206   0.256618    0.945111 
C -0.526791 -3.53315  -4.28196    0.0506522  0.896321   -0.289973 
N -0.934676 -4.32479  -5.38023   -1.04753   -1.2888      0.0292249
O -1.90753  -5.04038  -5.21669   -0.195259   0.00654534  0.407077 
O -0.317947 -4.32363  -6.41046    0.830226   0.681176   -0.615264 
C -0.185972 -2.19285  -4.54316    0.738803  -0.977292    0.528584 
C  0.2543   -1.41216  -3.50179   -0.523245  -0.0987481   0.38276  
C  0.870685  0.971233  1.15474    0.224989   0.586401    0.324323 
C  1.06114   1.82475   2.21619    1.05466   -0.762113    1.43629  
H  1.81802   1.74005   5.12332   -0.654114  -0.348199   -0.595601 
H  1.10246   3.39641   5.2265     0.846722  -0.345665   -0.371594 
H  2.7844    2.89406   5.72918    0.346726   0.991983    0.508224 
H  3.74355   4.46767   4.1603     1.15047    0.965939    0.537321 
H  3.66842   4.46878   2.4039    -0.589324  -0.894477    0.405577 
H  2.36315   5.07095   3.41233   -1.16665    0.496795   -0.298169 
H  4.45138   1.64979   2.30195   -0.870149  -0.444905    0.0999824
H  4.07592   0.196798  0.484713   0.407757  -0.455617   -0.389306 
H  1.64636   0.271166 -1.80193   -0.313309  -0.0321593   0.294868 
H  0.118967 -1.61504   0.0750988  0.123615  -0.215926   -1.00671  
H -0.204898 -3.57997  -0.969274   0.170441  -0.252571    0.619806 
H -0.871415 -5.02795  -2.7231    -0.0587447 -0.141611   -0.486954 
H -0.154028 -1.85999  -5.55904   -0.106638   0.185322   -0.248642 
H  0.481975 -0.397096 -3.66446    0.267028   0.948164   -0.24038  
H -0.128714  0.856195  0.783556  -0.353408  -0.098592    0.0310341
H  0.206017  2.07845   2.82304   -0.052622   0.562338   -0.168373 
36
Energy=-232.027224906 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75591    0.88008   -1.46296   -0.0846723 -0.458046  -0.790744  
N  6.10339    0.310608  -0.301088   1.20119    1.11189    0.192315  
C  6.86405   -0.482576   0.582535   1.32009    0.453863   0.78843   
C  4.75651    0.256584  -0.271827  -3.36478   -0.947203  -0.631422  
C  3.99872    0.882822   0.729956   1.74677   -0.169042   1.10068   
C  2.65804    0.724394   0.912441  -1.6252    -1.36632   -0.855488  
C  1.909     -0.130902   0.0556487  0.135101  -0.150387  -0.761935  
C  0.457607  -0.520276  -0.0336971  1.01339    1.01391    1.48206   
C -0.4676     0.408658   0.228102   0.664352  -0.705013  -0.899431  
C -1.88421    0.0398618  0.239633   0.10673    0.894025   0.753731  
C -2.48915    0.440073   1.42008   -1.67439    0.384624  -0.414023  
C -3.87791    0.378549   1.56763    1.0969    -0.127522   0.211989  
C -4.61204   -0.224888   0.569393   0.512585   0.383791  -0.456034  
N -6.01517   -0.326983   0.717259  -1.32391   -1.14706   -0.561537  
O -6.48936   -1.44955    0.701538   0.419622  -0.245302   0.0614582 
O -6.70985    0.651057   0.768119   0.12386    1.10703    0.324629  
C -4.01583   -0.647146  -0.633521  -0.132826  -0.415313   1.328     
C -2.64874   -0.574526  -0.7499     0.0890616  0.663364   0.318066  
C  2.61396   -0.636832  -1.0406     0.454315  -0.464863   0.456224  
C  3.97653   -0.526256  -1.19097    0.625859   1.77305    0.0640536 
H  6.3849     0.35569   -2.33336    0.482287  -0.850232  -0.711975  
H  7.8832     0.904097  -1.4845    -1.37667   -0.107543   0.429916  
H  6.33257    1.84548   -1.69264    0.244451   0.95305    0.617619  
H  7.83433   -0.05814    0.424634   1.1523     0.124976   0.571278  
H  6.66596   -0.461589   1.67471   -0.484702   0.337839  -0.699672  
H  6.98575   -1.50487    0.299012  -0.444969  -1.20285   -0.336106  
H  4.55491    1.38971    1.55242   -0.379339  -0.112485  -0.876749  
H  2.2186     1.1694     1.7707    -0.507916   0.299911   0.41619   
H  0.175285  -1.57203   -0.147461   0.403221   0.522783  -0.241122  
H -0.0988688  1.43164    0.415322  -0.76095   -0.590724   0.00632119
H -1.94039    0.971482   2.15389    0.49235    0.145698   0.51996   
H -4.27988    0.782206   2.48216   -0.438644  -0.158541  -0.0927012 
H -4.62601   -1.13097   -1.36663   -0.136972  -0.0150525 -0.307254  
H -2.18176   -0.851359  -1.65209    0.433871  -0.353635  -0.842131  
H  2.09013   -1.27932   -1.72076   -0.200059  -0.0806226 -0.330348  
H  4.40672   -0.806762  -2.13972    0.217689  -0.50204    0.165757  
36
Energy=-231.413723949 Properties=species:S:1:pos:R:3:forces:R:3
C  4.64512   -0.02742    4.74999    0.675839   0.328402  -0.447643 
N  3.65127   -0.920922   4.18922    0.238449   0.4157     2.02174  
C  3.7821    -2.29744    4.45742    0.65297   -0.883934   0.555529 
C  2.8318    -0.458403   3.2236    -1.24818    0.963048  -2.73069  
C  1.43532   -0.443459   3.36356    0.239441  -1.26896    1.33622  
C  0.551356  -0.152411   2.36871   -0.0326061  0.0659914 -2.34884  
C  1.01549    0.167787   1.06153    0.894945  -1.35726   -2.30288  
C  0.38087    0.0250305 -0.387059  -1.5241     1.41999    3.4813   
C  0.796879   0.336253  -1.61895    1.61213    0.952212   1.30497  
C -0.0469393  0.672503  -2.75671    0.207709  -1.48815   -0.205901 
C -0.857407  -0.379389  -3.152     -1.40408    0.77076   -0.75288  
C -1.72835   -0.241557  -4.23675    0.743274  -0.344893   0.615438 
C -1.65315    0.910824  -4.98903    0.143875   0.456976   0.826281 
N -2.50827    1.06683   -6.10471    0.0070999  0.0128943 -1.92106  
O -2.17006    0.537746  -7.1492     0.282011  -0.38649    0.323218 
O -3.48476    1.76221   -6.03661   -0.606395   0.516238   0.744592 
C -0.82954    1.98747   -4.61051   -0.178386  -1.13192   -0.371138 
C  0.0159015  1.82299   -3.54003   -0.45963   -0.365      0.41779  
C  2.40102    0.31282    0.943387   0.287878  -0.454259   0.368579 
C  3.2937    -0.0385265  1.92884   -0.257598   1.11697    1.6693   
H  5.28316    0.293256   3.9374     1.12353   -0.303376  -0.361435 
H  5.27729   -0.397781   5.60733   -1.08972    0.108978  -0.994032 
H  4.20399    0.933075   4.96636   -0.643162   0.165176   0.937746 
H  4.84418   -2.43164    4.43503    1.02316   -0.715347   0.341266 
H  3.41261   -2.72975    5.4109    -0.186966   0.644542  -0.160191 
H  3.43127   -2.92219    3.66566   -0.711006  -0.221156  -0.647725 
H  1.00817   -0.887585   4.29256    0.411503   0.684884  -0.567147 
H -0.483263  -0.278072   2.57249   -0.731827   0.0505118 -0.0494935
H -0.688083  -0.0425695 -0.159882  -0.0797885 -0.178382  -0.731635 
H  1.8839     0.471053  -1.75206   -0.527329   0.15803   -0.175514 
H -0.972947  -1.23241   -2.53473    0.209885  -0.625083   0.342553 
H -2.38341   -1.07424   -4.43273   -0.139239   0.176052  -0.408773 
H -0.789849   2.84995   -5.2417    -0.0434897  0.346906  -0.0266307
H  0.616453   2.62465   -3.21549    0.697867   0.728299   0.180116 
H  2.79888    0.562997  -0.0204201  0.194209   0.167832  -0.121972 
H  4.32457    0.255749   1.80806    0.217734  -0.526185  -0.141069 
36
Energy=-231.223119265 Properties=species:S:1:pos:R:3:forces:R:3
C  3.21372    -5.49393   0.410578   1.05816   -0.205219   0.917846 
N  3.63532    -4.23645  -0.183377  -1.26574   -1.83624    0.696012 
C  5.00793    -3.93137  -0.325422   1.01164    0.10859   -1.62821  
C  2.69246    -3.27328  -0.21806   -2.14297    2.97296    0.796232 
C  2.23209    -2.71222  -1.41941    1.62255   -0.824685  -0.716286 
C  1.41477    -1.6265   -1.5144    -0.683881   1.42188    1.41464  
C  0.958101   -0.961901 -0.341181   1.77803    1.45805    0.354514 
C  0.509386    0.52933  -0.296669  -1.43005   -2.46856   -0.862162 
C  0.7856      1.66018   0.360859   1.30022   -2.15416   -0.684861 
C -0.00604636  2.87146   0.181074  -0.324409   0.0746849  0.501905 
C -0.973988    3.04895   1.15635    0.0944668  1.4934     0.0936311
C -1.67949     4.25201   1.25198    0.0757176 -0.930906  -0.201402 
C -1.49235     5.19605   0.265398   0.646613  -0.517646  -0.573966 
N -2.22225     6.40727   0.280756  -0.160845   1.76261    1.01713  
O -1.70733     7.33892   0.874172   0.42281   -0.15423   -0.0105342
O -3.31036     6.50077  -0.218252  -0.526194  -0.684934  -0.612785 
C -0.52114     5.0313   -0.73978   -1.18191   -0.39787    0.439039 
C  0.156751    3.83821  -0.808893   0.150841  -0.0329884  0.837794 
C  1.27545    -1.59864   0.862375   0.346827   0.515283  -0.0867323
C  2.14797    -2.65715   0.960893  -0.678058  -1.57014   -1.17428  
H  4.11393    -6.08501   0.51282    0.253659  -0.695516  -0.679109 
H  2.39231    -6.12492  -0.0354718  0.827634   1.25069    0.0446747
H  3.04911    -5.3104    1.4609    -1.11626   -0.0389468  0.739488 
H  5.09589    -4.1623   -1.36728    1.38185    0.289633  -1.38606  
H  5.42424    -2.91331  -0.174474  -1.02695   -0.371297   0.368423 
H  5.67344    -4.62203   0.144008   0.181997  -0.456462   0.899054 
H  2.71896    -3.05082  -2.36336   -0.605216  -0.0350933  0.752756 
H  1.22242    -1.23402  -2.48224   -0.29142    0.394164  -0.516825 
H -0.397345    0.444954 -0.904584   0.011151   1.01527   -0.200935 
H  1.66953     1.6424    1.02106   -0.529904   0.424584  -0.271962 
H -1.06544     2.36106   1.95664   -0.127017  -0.633164   0.369815 
H -2.3572      4.34395   2.08452   -0.187641   0.382857  -0.166138 
H -0.432056    5.7828   -1.49553    0.190511   0.224499  -0.179089 
H  0.912429    3.70309  -1.52955    0.629284  -0.16138   -0.772227 
H  0.945197   -1.14119   1.77423   -0.203752   0.140879   0.315913 
H  2.20726    -3.17985   1.90278    0.49826    0.239408   0.164701 
36
Energy=-231.512948395 Properties=species:S:1:pos:R:3:forces:R:3
C -4.35176    0.399717   1.80414   0.303826   0.796122   0.790237 
N -3.58392   -0.535922   1.00836  -2.84867    0.353329   1.74251  
C -3.99875   -1.87989    1.14829   0.780788  -1.16476   -1.28572  
C -2.37427   -0.157427   0.548606  3.29527    0.487236  -0.02558  
C -2.05612   -0.150042  -0.818402 -1.56864   -1.15251   -0.138787 
C -0.81098    0.0544616 -1.33186   2.22333   -0.0514819  0.739408 
C  0.297573   0.282046  -0.468149  1.75369   -1.62505    1.48924  
C  1.85386    0.0123618 -0.622067 -2.69307    1.74898   -2.47804  
C  2.91736    0.157456   0.175043 -1.5802     0.988796   1.27738  
C  4.29102    0.390761  -0.245585 -0.146288  -1.50229    0.112054 
C  4.80045   -0.637123  -1.02245   1.27849    0.745247  -1.14026  
C  6.11075   -0.584501  -1.50677  -0.965435  -0.473056   0.516424 
C  6.92452    0.439183  -1.07156  -0.208974   0.18027    0.303079 
N  8.2752     0.490483  -1.48871   0.652536   1.16393   -0.804242 
O  8.69728    1.59469   -1.78511  -0.0530657  0.457991   0.228516 
O  8.94951   -0.495875  -1.60754  -0.132396  -1.16025    0.212789 
C  6.42956    1.48804   -0.274257  0.10837   -1.07843   -0.100897 
C  5.13773    1.40917    0.186948 -0.18275   -0.155711  -0.639475 
C -0.0256747  0.435668   0.883368 -0.418439  -0.406363   0.160927 
C -1.26926    0.170449   1.40738  -1.32685    1.24741   -0.809569 
H -3.66297    1.04047    2.3382    0.360658  -0.0178887  1.00905  
H -5.1143    -0.0209224  2.52068   0.9812     0.157768  -1.02731  
H -4.77976    1.15789    1.167    -1.00458   -0.0705985 -0.641546 
H -3.40136   -2.30812    0.369661  0.494405  -1.30955   -0.48122  
H -3.85892   -2.50402    2.05573   0.241232   0.963505   0.151548 
H -5.00046   -2.02802    0.809319 -1.05506    0.161654   0.0341563
H -2.82887   -0.528979  -1.52692   0.44934    0.643572   0.564481 
H -0.679975  -0.0689293 -2.37845   0.278337   0.0290219 -0.668317 
H  1.96798    0.0194746 -1.711     0.7278    -0.266852   0.123201 
H  2.71532    0.227294   1.25755   0.316948   0.155358  -0.423581 
H  4.15971   -1.38141   -1.41931  -0.465546  -0.581698   0.0168857
H  6.40786   -1.38045   -2.16939   0.484767   0.1326     0.0241513
H  7.10811    2.24585    0.056087  0.109808   0.312777  -0.0126421
H  4.73283    2.19724    0.755853 -0.31114    0.682791   0.704548 
H  0.774834   0.618235   1.57305   0.0944203  0.166576   0.220871 
H -1.46478    0.468122   2.42573   0.0258835 -0.558451   0.255723 
36
Energy=-233.504137074 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73729    0.550601  0.928767  -0.112624   0.861266  -0.109302  
N  6.0974    -0.549676  0.259663   1.44227   -0.974473   0.133675  
C  6.9674    -1.23003  -0.669712  -0.347829  -0.74002    0.0410228 
C  4.73838   -0.545625  0.0539473 -0.790642   0.508314   0.109654  
C  4.06467    0.650284 -0.253047  -1.05772   -0.66073    0.0702095 
C  2.67842    0.749501 -0.26517    0.567631   0.094555  -0.151038  
C  1.88305   -0.370408 -0.0313534 -0.30022   -0.189839   0.237627  
C  0.427751  -0.354551  0.013705   0.235404   0.570717  -0.481381  
C -0.408335   0.675923 -0.255793   0.130685  -0.324941   0.223324  
C -1.8562     0.605932 -0.196778   0.609345   0.292438  -0.287713  
C -2.58854   -0.491893  0.258347   0.769805  -0.561012   0.162782  
C -3.93772   -0.443691  0.321871  -1.51565    0.360875   0.120657  
C -4.64705    0.716708 -0.0219559  0.715121  -0.0607058 -0.0320167 
N -6.05757    0.790691  0.131002   0.170452   0.230039  -0.525173  
O -6.64311   -0.241347  0.368344  -0.385404  -0.285192   0.263305  
O -6.58763    1.87305  -0.0464461 -0.0418116 -0.114214   0.161493  
C -3.93382    1.80196  -0.504725   0.018007   0.667582  -0.337367  
C -2.56244    1.73461  -0.627185   0.033252   0.478187   0.357629  
C  2.5724    -1.57234   0.204364  -0.702458  -0.583793   0.186125  
C  3.94071   -1.67952   0.265422  -0.142479   0.277019  -0.148583  
H  6.83515    0.391317  2.00485    0.117302  -0.320436  -0.00708951
H  6.0368     1.35455   0.795534   0.109251   0.984264   0.345763  
H  7.72644    0.875162  0.529515  -0.73264   -0.566198   0.0321776 
H  7.84715   -1.69103  -0.164644  -0.531514   0.468037  -0.310128  
H  6.3858    -2.03135  -1.14985    0.307867   0.174446   0.0332683 
H  7.2667    -0.499556 -1.4319     0.354833  -0.295235  -0.0980522 
H  4.62249    1.49452  -0.559321   0.425561   0.738498  -0.0359763 
H  2.22865    1.7103   -0.476564   0.0203714 -0.0850273 -0.0423105 
H -0.0445357 -1.29524   0.200769   0.0479359 -0.485077   0.220267  
H -0.0337961  1.65547  -0.518404   0.151559  -0.0601512  0.0108535 
H -2.1013    -1.39879   0.604872   0.0391968  0.222044  -0.139846  
H -4.54846   -1.24947   0.67739    0.0468103 -0.438322   0.154677  
H -4.46144    2.70612  -0.797134   0.0410727 -0.188299   0.0889348 
H -1.99475    2.61918  -0.934226  -0.342253  -0.406569  -0.0606703 
H  1.98556   -2.48212   0.40627    0.231988   0.487443  -0.143366  
H  4.33806   -2.64387   0.516972   0.417519  -0.0754889 -0.0434331 
36
Energy=-232.732966045 Properties=species:S:1:pos:R:3:forces:R:3
C  5.89895  -1.37826   -2.60637     0.0581262   0.55103   -0.484062  
N  5.50113  -1.95054   -1.34705     0.353369   -0.80964   -0.795256  
C  6.02859  -3.27323   -1.10985     0.169663   -0.187516   0.578934  
C  4.27824  -1.60441   -0.823591   -1.07909     0.538019   0.0187485 
C  3.17864  -1.36974   -1.66864    -0.472185    0.240364   0.992695  
C  1.98603  -0.819583  -1.21399     0.548182   -0.267678  -0.243419  
C  1.80511  -0.531398   0.137192    0.0713142   0.144757  -0.645912  
C  0.587626  0.116337   0.613837   -0.791983    0.243097  -0.143372  
C -0.317355  0.91046   -0.00577975  2.27582     0.845261   0.213321  
C -1.37056   1.71376    0.645042   -0.820936   -1.62401    0.249048  
C -1.43155   2.96791    1.255       1.62902    -0.304857  -0.675184  
C -2.59152   3.42757    1.77442    -1.84498     0.254426   0.443871  
C -3.78007   2.68807    1.68268     0.945821   -0.463251  -0.00764334
N -5.01406   3.18703    2.18101     0.131022    0.795417  -0.0782763 
O -6.02241   2.808      1.62978    -0.304838   -0.234636   0.123216  
O -4.96975   4.02705    3.06213    -0.0500051  -0.247174  -0.0632416 
C -3.72569   1.42876    1.10761    -0.581371   -0.49212   -0.0967375 
C -2.53131   0.932491   0.630729   -0.602347    0.214354  -0.367328  
C  2.88844  -0.837372   0.978721   -0.767381    0.380816   0.897166  
C  4.09031  -1.33827    0.540439   -0.226307    0.0023487 -0.363617  
H  6.66124  -1.98417   -3.10105    -0.245824   -0.0313816  0.0523496 
H  6.38069  -0.472748  -2.28586     0.376075    0.944558  -0.448882  
H  5.117    -1.11509   -3.35635     0.328865   -0.366389   0.624882  
H  6.55853  -3.68276   -2.00038    -0.582822    0.206627   0.669284  
H  6.75279  -3.18886   -0.28564     0.00665616 -0.363213  -0.0922261 
H  5.19907  -3.9176    -0.792401    0.373025   -0.256726  -0.132398  
H  3.22312  -1.68736   -2.67603     0.151166   -0.0408567 -0.823644  
H  1.19424  -0.635091  -1.92753    -0.0155535  -0.0580418  0.0889174 
H  0.345782 -0.16353    1.6169      0.0624118   0.243062   0.78351   
H -0.2006    1.20231   -1.04016     0.266766   -0.0982929 -0.20936   
H -0.566017  3.62264    1.30116     0.0380359  -0.289162  -0.0606262 
H -2.6995    4.38734    2.23904     0.292487    0.356979   0.126096  
H -4.62853   0.827076   1.04245     0.098147    0.157907   0.0414893 
H -2.50644  -0.0287659  0.10692    -0.0624868   0.339621   0.453361  
H  2.79607  -0.615646   2.0535     -0.0596555  -0.111261  -0.527359  
H  4.85733  -1.46703    1.27952     0.331793   -0.212439  -0.0983493 
36
Energy=-233.243708575 Properties=species:S:1:pos:R:3:forces:R:3
C  5.688     3.28283   1.50721    0.322869   0.514384  -0.000551626
N  5.36991   1.91496   1.8251    -0.285337   0.0712068  0.0458292  
C  6.50006   1.09695   2.19547   -0.297508  -0.185813   0.316042   
C  4.28689   1.34805   1.19665   -0.743782  -0.283132  -0.621348   
C  3.98032   1.67631  -0.136234  -0.818478  -0.79447    0.223416   
C  2.79107   1.29841  -0.748263  -0.0832432  0.0607143  0.0284985  
C  1.86313   0.50845  -0.0727251 -1.27989    0.170767   1.38996    
C  0.422578  0.2507   -0.369171   1.09209   -0.888367  -0.873134   
C -0.201062 -0.94381  -0.235874   0.134469   0.546061  -0.0147373  
C -1.49831  -1.27455  -0.794976   0.289762   0.019295   0.720946   
C -2.2583   -0.425894 -1.60175    0.617192   0.71755    0.0423409  
C -3.43211  -0.840979 -2.12759   -1.21259   -0.782514  -0.656072   
C -3.90768  -2.14458  -1.92178    0.636208   0.205571   0.320387   
N -5.09642  -2.60637  -2.54793   -0.0663775 -0.0427184  0.593096   
O -5.68081  -1.82472  -3.26334   -0.311578   0.106311  -0.442583   
O -5.47947  -3.73055  -2.27689    0.0393916  0.0806996 -0.214759   
C -3.1781   -2.98587  -1.09747    0.0524072 -0.619205   0.404065   
C -2.01084  -2.54528  -0.511289   0.314508  -0.433951  -0.248875   
C  2.21689   0.130694  1.23401   -0.344787  -0.584488   0.359322   
C  3.36613   0.532681  1.87052    0.0651328 -0.0621677 -0.37732    
H  6.65846   3.3824    1.01608    0.0488323 -0.0336036 -0.310398   
H  5.79567   3.69176   2.4951     0.176123   0.97172    0.486691   
H  4.94599   3.90019   0.949117   0.300748  -0.988692   0.427937   
H  7.14032   1.58729   2.96437   -0.463454  -0.206338  -0.657027   
H  6.10959   0.159067  2.61833    0.223477   0.248925  -0.130417   
H  7.05869   0.870482  1.27855    0.429638  -0.0947459  0.267106   
H  4.70599   2.16657  -0.728473   0.492934   0.609163  -0.330962   
H  2.60743   1.61565  -1.76598   -0.0454912 -0.0452984  0.00526649 
H -0.139831  1.012    -0.866223   0.126766   0.501943  -0.30742    
H  0.253536 -1.76309   0.303452   0.263996   0.0446109 -0.114922   
H -1.91812   0.573276 -1.85842    0.0228382 -0.192352   0.183635   
H -4.04764  -0.238404 -2.76533   -0.0120872  0.433827  -0.172494   
H -3.53521  -3.99435  -0.905548   0.0246983  0.191555  -0.0907543  
H -1.39656  -3.23623   0.0754568 -0.423657   0.299142  -0.112283   
H  1.5089   -0.484082  1.81162    0.345797   0.377303  -0.345306   
H  3.48449   0.225349  2.89164    0.368379   0.0671061  0.20682    
36
Energy=-231.9459544 Properties=species:S:1:pos:R:3:forces:R:3
C  3.82388   4.60202  -1.93549    -0.266603  -0.143247    -0.671206  
N  4.40119   3.63341  -1.04314     1.13987    0.557011     0.652729  
C  5.84307   3.66922  -0.977527    0.153489   0.000318468  0.128382  
C  3.75414   2.44802  -0.787325   -1.02041   -0.7564      -0.272379  
C  3.04114   1.78799  -1.80434    -0.0234647 -0.765147     0.900245  
C  2.20364   0.707321 -1.55447     0.495384   0.295341    -0.0602951 
C  2.08331   0.182913 -0.269168   -1.02263    1.5779      -0.26458   
C  0.998899 -0.788843 -0.00638541 -0.7536    -0.879193     0.77428   
C -0.292595 -0.733527  0.396764    0.326594   2.08613      2.03188   
C -1.17814  -1.74218   1.05516     1.50274   -1.21018     -2.35999   
C -2.04749  -1.82121   2.1445      0.924286   1.87929     -0.175636  
C -2.8027   -2.92364   2.3468     -0.835587  -1.77668     -0.306127  
C -2.77612  -4.00483   1.45337     0.798363   1.14968      0.167265  
N -3.63156  -5.12308   1.64484    -0.466736  -0.717283    -0.532397  
O -3.32366  -5.93562   2.48702    -0.0796022  0.116727     0.191275  
O -4.58503  -5.21928   0.892781    0.2474     0.0659563    0.289015  
C -1.89449  -3.95143   0.385928   -0.019232  -0.756521    -0.413632  
C -1.07948  -2.85357   0.210762   -0.67607   -0.668225    -0.205062  
C  2.85674   0.81012   0.722706   -0.748038  -0.957786     0.723867  
C  3.65399   1.90715   0.502699    0.0209983 -0.118002    -0.52041   
H  3.23406   5.35821  -1.41281     0.226956   0.087372     0.2572    
H  3.13481   4.01576  -2.51537    -0.599149   0.330885    -0.745248  
H  4.52086   5.12036  -2.63457    -0.183518  -0.543293     0.680254  
H  6.28954   2.76606  -0.501558   -0.507847   0.746257    -0.182342  
H  6.20981   3.73072  -2.0132      0.350306  -0.0435269    0.167832  
H  6.11436   4.59056  -0.446846    0.381586  -0.272096     0.00676624
H  3.19654   2.06929  -2.81152    -0.0558175  0.354349    -0.781624  
H  1.65963   0.270278 -2.381      -0.0228783 -0.0179625    0.0643014 
H  1.39371  -1.77089  -0.156894    0.252799  -0.910854     0.297948  
H -0.807663  0.208952  0.519988    0.477337   0.784959    -0.111774  
H -2.16932  -0.994435  2.83843     0.207373   0.00773687  -0.166858  
H -3.49728  -3.03206   3.15581    -0.0782273  0.334223     0.405175  
H -1.83989  -4.78487  -0.309621   -0.0730705  0.109796     0.104598  
H -0.441278 -2.77972  -0.675948   -0.325274  -0.32001      0.513797  
H  2.78511   0.437708  1.75664    -0.0456895  0.110378    -0.53361   
H  4.14184   2.32847   1.36039     0.297973   0.262097    -0.0536382 
36
Energy=-232.257172152 Properties=species:S:1:pos:R:3:forces:R:3
C  4.17326   -0.816307  -4.88436    0.210556   -0.504014    0.528134  
N  3.56816    0.356139  -4.31215    0.237876    0.408229   -1.2755    
C  4.11359    1.59275   -4.81934   -0.147316    0.422579    0.136238  
C  3.04106    0.316633  -3.04333   -0.223707   -0.487197    0.870941  
C  3.65272   -0.453793  -2.03803   -0.866071    0.528953    0.599503  
C  3.05344   -0.694815  -0.807396  -0.10234    -0.0842198   0.0731265 
C  1.82542   -0.118464  -0.489167  -2.03735    -0.163684   -0.559894  
C  0.850614  -0.475759   0.585064   0.799664    0.905123    1.01694   
C  0.0999168  0.402953   1.29066   -0.244184    2.9679      0.613537  
C -0.538284   0.464415   2.65087    0.628131   -3.31143    -1.67444   
C -1.34674    1.35426    3.36028    0.578987    0.950016   -1.49296   
C -1.99564    0.957446   4.47746   -0.564736   -0.88034     1.26845   
C -1.91864   -0.36479    4.9397     0.623848    0.449205   -0.362919  
N -2.63955   -0.794787   6.08664   -0.577166    0.351072   -0.462007  
O -2.62311   -1.97766    6.34126    0.077253   -0.304375    0.35879   
O -3.2981     0.0412091  6.67941    0.138081   -0.0910921   0.192762  
C -1.09479   -1.24899    4.2622     0.523273   -0.769415    0.121631  
C -0.38472   -0.831004   3.15706   -0.662821   -0.779973    0.910775  
C  1.26121    0.705339  -1.47832   -0.533166    0.51141     0.132453  
C  1.81686    0.917784  -2.71671    0.303103   -0.00320284  0.212902  
H  3.72496   -1.08082   -5.84455    0.00792921  0.314156   -0.126564  
H  3.90239   -1.59083   -4.19045    0.103002   -0.841293    0.0826593 
H  5.28214   -0.819362  -5.00077   -0.565019    0.299972    0.17      
H  3.32961    2.33651   -5.09094    0.482684   -0.526146    0.0379173 
H  4.74381    2.02823   -4.02935    0.0504264   0.263218   -0.268721  
H  4.74583    1.32975   -5.67678   -0.344878    0.449188    0.134617  
H  4.63796   -0.807955  -2.18489    0.667247   -0.467262   -0.245396  
H  3.56738   -1.32541   -0.0944319 -0.039982    0.0162244   0.03636   
H  0.843308  -1.48234    0.945198   0.515198   -0.568937   -0.16755   
H -0.0110954  1.43192    0.978178   0.646855    0.332261   -1.01976   
H -1.50615    2.37414    3.02209    0.157374   -0.131726   -0.143481  
H -2.64055    1.59251    5.05146   -0.117255    0.457855   -0.0221956 
H -1.00179   -2.27396    4.61172   -0.113567    0.169966   -0.00331154
H  0.203426  -1.55072    2.57818   -0.329373    0.322605    0.783789  
H  0.284885   1.17318   -1.27642    0.537372   -0.322197   -0.0880056 
H  1.2508     1.51794   -3.40265    0.180073    0.116574   -0.36882   
36
Energy=-232.716489874 Properties=species:S:1:pos:R:3:forces:R:3
C  4.00872  -2.91921   -4.00949   0.111809   -0.507854  -0.253865   
N  3.79211  -1.49864   -3.91758   0.0620991  -0.357336   0.39595    
C  4.80758  -0.679584  -4.5356   -0.208904    0.188303  -0.387055   
C  3.11735  -1.02638   -2.81714  -0.565912    0.139676   1.18959    
C  3.29402  -1.62657   -1.55743  -0.718649    0.886855   0.0675976  
C  2.48939  -1.32854   -0.464068 -0.217644    0.261128   0.174332   
C  1.49549  -0.35636   -0.55628  -0.633789    0.293418  -1.49576    
C  0.404531  0.0332178  0.358894  1.25376     0.598614   1.87301    
C  0.5524    0.990545   1.30505   0.0449944  -1.59651   -0.454327   
C -0.389259  1.20116    2.39305  -0.291849    1.09364   -0.424289   
C -1.18643   0.254503   3.03883   0.738602   -0.679182  -1.00891    
C -2.02632   0.621062   4.03223  -0.976225    1.01236    1.5312     
C -2.09731   1.94858    4.48007   0.600715   -0.215522  -1.26385    
N -2.9263    2.33898    5.5663   -0.879658   -0.47917    0.528387   
O -2.38167   2.47621    6.63814   0.0468722   0.276922   0.0827249  
O -4.12567   2.42785    5.37247   0.499213    0.0700977 -0.0301176  
C -1.33434   2.9025     3.82626  -0.0384735   0.614086   0.181341   
C -0.521549  2.54131    2.7731    0.536211    0.0481585  0.401818   
C  1.37883   0.283475  -1.80223  -0.486475    0.403389   0.0155034  
C  2.13422  -0.0302495 -2.90606   0.287146   -0.177749   0.18658    
H  5.05962  -3.19192   -3.89051   0.161483   -0.0899959  0.287058   
H  3.75879  -3.08581   -5.04126  -0.11787    -0.850171  -0.709423   
H  3.39361  -3.606     -3.38248   0.274337    1.04259   -0.27702    
H  5.68406  -1.27781   -4.87542  -0.575468    0.438854   0.422026   
H  4.34881  -0.207632  -5.41747   0.353202    0.0973983  0.000350527
H  5.09502   0.101788  -3.82081   0.265924   -0.117542  -0.324283   
H  4.11326  -2.27707   -1.40447   0.473419   -0.716951  -0.0156342  
H  2.66113  -1.85446    0.465458 -0.0539495   0.0461154  0.0339732  
H -0.539201 -0.46907    0.354142 -0.198773   -0.517931  -0.282687   
H  1.44353   1.60018    1.35962   0.0440712  -0.0873712 -0.136136   
H -1.13321  -0.8015     2.7899    0.113875    0.217024  -0.155995   
H -2.6485   -0.0644652  4.57226  -0.0870123  -0.507608  -0.0500151  
H -1.38632   3.94166    4.14063   0.00293268 -0.175853  -0.0366684  
H  0.138424  3.28223    2.30998  -0.490419   -0.23974    0.126861   
H  0.598712  1.05086   -1.92626   0.394223   -0.387369   0.148994   
H  1.90005   0.490484  -3.81444   0.276186   -0.0247714 -0.341259   
36
Energy=-232.738220687 Properties=species:S:1:pos:R:3:forces:R:3
C  3.08967    5.26894   0.770503   0.130263   0.00241482 -0.560539 
N  2.54318    4.4175    1.79383   -0.0102544  0.883562    0.714809 
C  2.86751    4.82107   3.14143    0.115541  -0.332866    0.301782 
C  2.34046    3.08641   1.51746    0.023792  -1.0138     -0.641707 
C  3.225      2.38739   0.676453  -0.717075  -0.744742    0.41208  
C  2.95638    1.10973   0.199889   0.141575   0.180794    0.363103 
C  1.80596    0.430307  0.595347  -1.23864    0.935201   -1.07215  
C  1.37881   -0.777381 -0.161884  -0.561816  -0.89232    -0.0176703
C  0.323871  -1.11522  -0.94067    0.457082   1.47999     0.10781  
C -0.0850433 -2.38319  -1.55411    0.672901  -0.569927    0.907415 
C  0.755209  -3.18545  -2.32808    0.673639   0.906687    0.162341 
C  0.400641  -4.44977  -2.64807   -0.888321  -1.71235    -0.334745 
C -0.795143  -5.01626  -2.18213    0.105827   1.05115    -0.127319 
N -1.15219   -6.36189  -2.46807    0.745195  -0.387653   -0.210043 
O -1.65022   -6.99805  -1.56721   -0.418239  -0.119988    0.0630895
O -0.853329  -6.80931  -3.56098   -0.145705   0.148342    0.195705 
C -1.65185   -4.21998  -1.43947   -0.599175  -0.0406529   0.142723 
C -1.32021   -2.91104  -1.16212    0.0811674  0.311874    0.478429 
C  0.967766   1.11581   1.49141   -0.740501  -0.907922   -0.223689 
C  1.19414    2.39571   1.9365     0.468689  -0.0840819  -0.0749652
H  3.27697    6.27701   1.14682    0.0663525 -0.253596    0.0672126
H  2.26842    5.34155   0.0812785 -0.185273   0.265782   -0.957586 
H  3.9915     4.92929   0.209689  -0.383517   0.0600475   0.575165 
H  2.06892    4.57339   3.87797    0.443231   0.24544    -0.614727 
H  3.78497    4.28906   3.43491    0.0234348  0.199298    0.417511 
H  3.07459    5.89808   3.10576   -0.24708   -0.358884    0.443733 
H  4.16699    2.81057   0.450021   0.587802   0.455634   -0.382437 
H  3.66683    0.646069 -0.471218  -0.063878  -0.0318102  -0.0158933
H  2.0611    -1.56994   0.0600982  0.446952  -0.747546   -0.0493563
H -0.392783  -0.377908 -1.27463   -0.1091     0.608525    0.49508  
H  1.72629   -2.83514  -2.66605   -0.205385   0.172986    0.168245 
H  1.01254   -5.11426  -3.2249     0.408879   0.0101525  -0.254156 
H -2.59401   -4.62866  -1.08352    0.191199   0.032406   -0.0533749
H -1.96129   -2.30883  -0.509917   0.169921  -0.249718   -0.403699 
H  0.0402101  0.623114  1.82267    0.480503   0.159224   -0.231696 
H  0.441705   2.82661   2.56841    0.0800171  0.338353    0.209523 
36
Energy=-232.711055348 Properties=species:S:1:pos:R:3:forces:R:3
C  4.59874   4.66157  -0.0366709  0.309532   0.409543   -0.0387962 
N  3.16318   4.5683   -0.0995139 -0.50353   -0.840093    0.0140069 
C  2.42286   5.74407   0.293025   0.229269   0.0750046   0.0251218 
C  2.59639   3.3313    0.0950285 -0.162317  -1.20192     0.308345  
C  3.15474   2.42491   1.01428   -0.942253  -0.57078    -0.379859  
C  2.75219   1.09732   1.09885   -0.0389031 -0.093056   -0.0455661 
C  1.71356   0.616918  0.303902  -0.323369  -0.465959   -1.82139   
C  1.3529   -0.796067 -0.0273883 -1.06023   -0.0726964   1.02323   
C  0.110007 -1.26213  -0.294898   0.0994805  0.906417   -0.611701  
C -0.431926 -2.6188   -0.431384   0.968918  -0.401231    0.57329   
C  0.105631 -3.59764  -1.26899    0.616043   0.994987   -0.263568  
C -0.27719  -4.88893  -1.15661   -0.85783   -1.76913     0.557964  
C -1.18882  -5.30061  -0.17306    0.393406   1.31529    -0.523418  
N -1.52504  -6.6735   -0.0275118 -0.206322  -0.720682    0.748743  
O -2.44435  -7.10645  -0.684555   0.113262  -0.00765115 -0.151774  
O -0.903382 -7.30342   0.809572  -0.113305   0.146067   -0.367458  
C -1.75283  -4.33388   0.643564  -0.558085  -0.252325    0.236111  
C -1.40919  -3.00761   0.491498   0.311277   0.465393    0.254104  
C  1.1196    1.55383  -0.559122  -0.629061  -0.180127   -0.296551  
C  1.53456   2.85708  -0.688792   0.0346356 -0.104573    0.374843  
H  4.94942   5.15513   0.872359   0.0828453 -0.081911    0.324816  
H  4.78237   5.33977  -0.849742   0.841982   0.455751   -0.536938  
H  5.21135   3.74401  -0.197816  -1.07828    0.459733    0.117794  
H  1.35359   5.53844   0.529583   0.888174  -0.0129319  -0.430446  
H  2.90682   6.14018   1.19844   -0.268878   0.262709    0.00629623
H  2.53153   6.47408  -0.518987  -0.330888   0.138106    0.242272  
H  3.85733   2.7736    1.72313    0.747456   0.26524     0.333179  
H  3.25001   0.44807   1.8065    -0.0375899 -0.0484808  -0.0162214 
H  2.1054   -1.54243   0.11268    0.517337  -0.208519    0.252084  
H -0.710993 -0.593376 -0.512787   0.0203256  0.643865    0.466855  
H  0.866303 -3.36155  -2.00763   -0.147795   0.209518    0.178755  
H  0.113496 -5.68291  -1.7613     0.328568  -0.0105608  -0.408533  
H -2.4771   -4.62394   1.40033    0.148197   0.0538197  -0.113364  
H -1.79623  -2.25699   1.18848    0.035222  -0.348194   -0.365056  
H  0.302233  1.2169   -1.21581    0.498033   0.151059    0.352866  
H  1.03639   3.45012  -1.43126    0.0746722  0.438318   -0.0200428 
36
Energy=-232.360609073 Properties=species:S:1:pos:R:3:forces:R:3
C  6.402       1.77447  -0.829489  0.100255   0.615915   -0.475455 
N  5.94407     0.474806 -1.24368   0.73858   -0.136816    0.870921 
C  6.73274    -0.152372 -2.27738   0.20999   -0.461915    0.274387 
C  4.60809     0.172296 -1.13004  -1.1565     0.101622    0.334776 
C  3.6285      1.14232  -1.40894  -0.478213  -0.865047    0.190883 
C  2.28315     0.957764 -1.11288   0.538696   0.0181246  -0.0973888
C  1.83172    -0.245805 -0.575178  0.651902   1.02628     0.821386 
C  0.434879   -0.348257 -0.138998 -1.61616   -0.0479625   0.602607 
C -0.361995    0.364431  0.692035  1.13186    1.22193    -0.458092 
C -1.768       0.301205  1.16217   0.155096  -2.08585    -0.868793 
C -2.89072     0.867943  0.556378  1.22893    0.633996   -0.525258 
C -4.13506     0.455757  0.885531 -1.64722   -1.00456     0.763211 
C -4.34442    -0.579776  1.80843   1.18223    0.460683    0.0261948
N -5.64213    -1.07683   2.10482  -0.75432    0.404943    0.215295 
O -6.27118    -1.52916   1.17531  -0.179305  -0.150793   -0.118831 
O -6.0619     -0.952672  3.24163   0.355543  -0.254827   -0.325609 
C -3.23979    -1.12854   2.43946  -0.0958849 -0.102842    0.773058 
C -1.97299    -0.668658  2.14973   0.260232  -0.33749    -0.182998 
C  2.81339    -1.2301   -0.368064 -1.1186    -0.680506    0.380099 
C  4.15326    -1.04888  -0.61179  -0.19497    0.368519   -0.267413 
H  5.64745     2.37906  -0.32153   0.0111057 -0.432735    0.145847 
H  6.5895      2.24316  -1.77814   0.561445   1.23834    -0.37996  
H  7.34099     1.80592  -0.229087 -0.631195  -0.536484   -0.292482 
H  7.56575     0.500164 -2.62649  -0.745643  -0.410178    0.184227 
H  7.16778    -1.06574  -1.84447   0.142335   0.0190548  -0.378654 
H  6.05771    -0.431268 -3.09631   0.400592   0.0476831  -0.109298 
H  3.90311     2.02008  -1.9303    0.339647   0.800266   -0.163229 
H  1.59028     1.76119  -1.32395  -0.037291  -0.0819025   0.0249637
H -0.0375354  -1.1626   -0.645576 -0.491232  -0.729934   -0.110854 
H -0.00115481  1.24402   1.20669   1.00784    0.255719   -0.052059 
H -2.80055     1.62654  -0.215856  0.218967  -0.124678    0.135606 
H -5.03013     0.843836  0.441758 -0.0897368  0.359392   -0.350479 
H -3.37613    -1.91843   3.17354   0.0057675  0.121693   -0.150603 
H -1.09769    -1.1568    2.59083  -0.426178   0.251888   -0.103262 
H  2.50552    -2.19398   0.066652  0.0488664  0.490301   -0.208896 
H  4.80505    -1.85974  -0.349436  0.372571   0.00817095 -0.123848 
36
Energy=-232.802777801 Properties=species:S:1:pos:R:3:forces:R:3
C  5.59148  -1.18493    -3.27093   -0.122752  -0.521934   -0.44905    
N  5.44573  -0.0120788  -2.44913    0.534272  -0.00989698  0.138285   
C  6.6743    0.69651    -2.18012   -0.0250227  0.28356     0.397312   
C  4.42743   0.0154438  -1.52632   -0.889048  -0.338741    0.578139   
C  4.03834  -1.1576     -0.854834  -0.667461   0.796599    0.568297   
C  2.89044  -1.23074    -0.0746621  0.470773   0.0690416   0.0473203  
C  2.09637  -0.10419     0.129802  -1.41566    0.174414   -1.47873    
C  0.699932 -0.238841    0.64273    0.687357   0.673598    0.437851   
C -0.495696  0.296191    0.299565   1.31274    0.0256601   0.218306   
C -1.67423   0.272909    1.14595   -0.142675  -0.393425   -0.716223   
C -1.69966  -0.0331405   2.5077     1.15649   -0.140704   -0.204583   
C -2.85884   0.00138105  3.20176   -1.7609     0.29127     0.567148   
C -4.06466   0.385861    2.59672    1.21544   -0.305861   -0.500051   
N -5.25823   0.486034    3.36111   -0.836353   0.481093   -0.0295762  
O -5.83302  -0.538096    3.65277    0.119445  -0.0762346   0.204725   
O -5.657     1.6097      3.61071    0.150736  -0.341757   -0.000983408
C -4.05795   0.661559    1.23897   -0.591098   0.178564   -0.254758   
C -2.88801   0.568953    0.515854   0.133183   0.579052   -0.0926416  
C  2.53791   1.07682    -0.491214  -0.91691    0.521424    0.217496   
C  3.64377   1.15672    -1.30249    0.133355  -0.299665    0.304677   
H  6.63838  -1.38599    -3.5086    -0.0883005 -0.139752    0.199736   
H  5.12251  -0.859638   -4.18143   -0.339128  -0.457568   -1.0004     
H  5.11366  -2.13983    -2.94997    0.290774   0.872798    0.0822151  
H  6.62343   1.77446    -2.45762    0.0490459 -0.708114    0.0110379  
H  6.87157   0.627      -1.09977    0.297248   0.227019   -0.124267   
H  7.46848   0.16891    -2.72328   -0.0255183  0.633913    0.2005     
H  4.67408  -2.00201    -0.877646   0.378562  -0.714983   -0.236402   
H  2.63456  -2.17597     0.384886  -0.0605355  0.0284725  -0.0035131  
H  0.711334 -0.796244    1.55493   -0.128024  -0.486763    0.509468   
H -0.632269  0.82686    -0.63236    0.196894   0.0205509  -0.0413741  
H -0.79293  -0.27314     3.05559   -0.0722837  0.0294633  -0.260884   
H -2.93422  -0.2084      4.25009    0.346562  -0.15748     0.353271   
H -4.98289   0.942218    0.741886   0.150296  -0.0329548   0.101594   
H -2.86995   0.862913   -0.538788  -0.146953  -0.313516    0.432746   
H  1.93561   1.99053    -0.367856   0.229883  -0.519074   -0.00355532 
H  3.83377   2.10521    -1.76662    0.375556   0.0719294  -0.173131   
36
Energy=-233.029012118 Properties=species:S:1:pos:R:3:forces:R:3
C  2.91832   -4.10171  -0.675768    0.201811   -0.796386  -0.151711 
N  2.81292   -2.67892  -0.773146    4.11421    -1.20978    0.197231 
C  3.99058   -1.99301  -1.32738    -1.50457     0.759554  -0.0943698
C  1.65338   -2.00662  -0.702413   -1.82123     0.600981  -0.279162 
C  1.15131   -1.664     0.533057   -0.491562    0.814013   0.646107 
C  0.0213142 -0.871841  0.665472    0.136503   -0.114295   1.13826  
C -0.691992  -0.443013 -0.440976    0.310031    0.513565  -0.260365 
C -1.76477    0.526642 -0.385601   -0.953967   -0.268372   1.04753  
C -2.49787    0.806489  0.724971   -0.290305    0.749025  -1.49663  
C -3.70234    1.6446    0.802683    0.786443    0.179079  -0.150447 
C -3.98482    2.76422   0.00481786  1.90155    -0.962427  -1.30763  
C -5.04243    3.5752    0.189834   -0.597565    1.17381   -0.743343 
C -5.9305     3.2818    1.1841     -0.755478    0.0686376  0.768638 
N -7.08709    4.07714   1.47796     0.119515    0.335536  -0.930119 
O -7.3855     4.97441   0.710326    0.27127    -0.0533739 -0.0273185
O -7.7248     3.79182   2.4562     -0.490535   -0.127476   0.785474 
C -5.70769    2.18284   1.9832     -0.369623   -0.156916   0.98912  
C -4.59018    1.40609   1.83824    -0.280352   -0.895943   0.726694 
C -0.223886  -0.8802   -1.68988    -0.540554    0.159907  -0.0515153
C  0.901534  -1.64385  -1.82502     0.00888367 -0.233185  -0.433661 
H  2.27055   -4.58917  -1.39391    -0.485454   -0.243389  -0.440112 
H  2.60627   -4.45275   0.299452    0.00950565 -0.131762   0.477246 
H  3.92821   -4.52517  -0.899239   -0.596468    0.814296   0.371384 
H  4.88202   -2.58804  -1.39713     0.0229454  -0.286395   0.266761 
H  3.66753   -1.6985   -2.30823     0.41442     0.37719   -1.0594   
H  4.17572   -1.04893  -0.788576    0.104333   -0.423543   0.156434 
H  1.72506   -1.86056   1.41946     0.099562   -0.351638   0.124906 
H -0.25727   -0.576998  1.69265     0.036395   -0.0761306 -0.743849 
H -2.08692    0.941025 -1.32287    -0.0196762   0.0620094 -0.261185 
H -2.24119    0.421219  1.67022     0.321264   -0.669192   0.752788 
H -3.32501    2.97747  -0.842464   -0.0463841  -0.0548243  0.398351 
H -5.20157    4.4461   -0.42878    -0.00565788  0.0143928 -0.0525713
H -6.4127     2.03392   2.79257     0.0779088  -0.263318  -0.0510311
H -4.45566    0.558098  2.52517     0.0638836   0.437742  -0.396276 
H -0.81776   -0.640818 -2.55891     0.051059    0.108019  -0.143376 
H  1.16547   -2.00077  -2.81818     0.197893    0.150596   0.227135 
36
Energy=-232.529306731 Properties=species:S:1:pos:R:3:forces:R:3
C -6.979     0.585521  -0.994542  -0.729008  -0.273489   -0.298285 
N -6.07562   0.201093   0.0451865 -2.26389   -0.0228973   2.12253  
C -6.62259  -0.350144   1.29865   -1.26636   -0.0663811  -1.79456  
C -4.76548  -0.0224895 -0.142027   1.97478   -0.570949   -1.05794  
C -3.89127   1.04047   -0.100453   0.979034   0.461397    0.330084 
C -2.51888   0.857522  -0.17141   -0.403453   1.21312     0.139013 
C -1.96776  -0.39951   -0.35323    0.338155   0.894434    1.2414   
C -0.529703 -0.524366  -0.117989   0.578244  -0.0694477  -1.02159  
C  0.427494  0.400339   0.160966  -0.604579  -1.96405     0.0103846
C  1.88156   0.174903   0.171464  -0.114713  -0.0745152   0.231313 
C  2.60973  -0.847695   0.799146  -2.69791   -0.753189    0.155766 
C  3.95348  -0.913507   0.82039    1.31048   -0.739574    0.492604 
C  4.66953   0.0420705  0.158975   0.343613   0.709896   -0.377801 
N  6.10217   0.0816233  0.105817   0.664371  -0.371022    0.976755 
O  6.7052    0.341272   1.13166   -0.411932  -0.00960421 -0.120746 
O  6.63704  -0.182139  -0.937912   0.0490057  0.0314155  -0.717803 
C  4.00089   1.05689   -0.488309   0.741244   0.798761   -0.247523 
C  2.63693   1.16008   -0.442044  -0.233677   0.798394   -0.682172 
C -2.87476  -1.4618    -0.490725   1.03826   -0.192473   -0.294771 
C -4.22736  -1.2877    -0.400493  -0.18515   -0.283323   -0.26767  
H -6.79015   0.0226836 -1.90036    0.237675  -0.34447    -0.435987 
H -6.85347   1.62853   -1.25536   -0.0368844  0.50359     0.0402421
H -8.06131   0.399071  -0.787206   0.92072    0.171547    0.366111 
H -6.02426  -0.283289   2.1881     0.581395   0.10285    -0.162168 
H -7.49923   0.261976   1.39848   -0.628967   0.257337    0.777731 
H -7.00129  -1.37383    1.14208    0.336084  -0.123227    0.26548  
H -4.2476    2.01918    0.161611  -0.283616   0.214851   -0.215297 
H -1.89345   1.75863   -0.0430675 -0.276541  -0.727124   -0.13737  
H -0.213461 -1.50296   -0.42835    0.537068  -0.458592    0.147831 
H  0.182173  1.37971    0.458413  -0.403176   0.983673    0.0394631
H  2.05502  -1.66281    1.27515    0.0525388  0.374982   -0.0681103
H  4.47225  -1.70197    1.34546   -0.055783  -0.0760474   0.0186016
H  4.62186   1.8186    -0.9449    -0.258336   0.0476145  -0.207542 
H  2.16355   2.00875   -0.956551   0.13934   -0.473631    0.352807 
H -2.47355  -2.43479   -0.730569   0.0237514 -0.199169    0.135818 
H -4.8704   -2.14571   -0.584144   0.0082082  0.229317    0.263407 
36
Energy=-231.803760487 Properties=species:S:1:pos:R:3:forces:R:3
C -6.70622   1.70937    1.08188    0.282075    0.845654   0.0119716
N -6.0513    0.533694   0.597864  -3.75682    -0.14559   -0.570563 
C -6.85857  -0.309121  -0.300727   0.482042   -0.109291   1.49703  
C -4.7196    0.367703   0.574553   2.20521     0.413976  -0.300751 
C -4.08532  -0.122267   1.69414    0.609622   -0.496704   0.140923 
C -2.732    -0.423028   1.6911     1.30394    -0.802344   0.659448 
C -1.94263  -0.182214   0.579418   0.908016   -0.635476  -3.5303   
C -0.627602 -0.590987  -0.241627   0.834663    0.776661   4.34468  
C  0.468174  0.197507  -0.0782968  0.010786   -1.65445   -0.814236 
C  1.86592  -0.129436  -0.394519  -0.580291   -0.223823  -0.0956119
C  2.39202  -1.4283    -0.472664  -2.38991    -0.533087   0.0102186
C  3.70043  -1.70482   -0.621193   0.840902   -1.26106   -0.152036 
C  4.58129  -0.669837  -0.748543   0.877595    0.863437  -0.218533 
N  5.99343  -0.846923  -0.926501   0.0215644   0.531761   0.275766 
O  6.68766   0.142612  -1.07573   -0.200496   -0.0716531 -0.0964513
O  6.4262   -1.96682   -0.866756   0.250595   -0.937274  -0.072713 
C  4.11227   0.623713  -0.696896   0.571243    0.869541   0.293718 
C  2.79086   0.898363  -0.46969   -0.0401687   1.16838   -0.20171  
C -2.58307   0.407236  -0.521672  -0.59689     0.656727   0.151576 
C -3.92112   0.685754  -0.529254  -0.320657    0.56207   -0.395041 
H -6.10751   2.18656    1.8479     0.359065   -0.0604973  0.280227 
H -7.65171   1.46267    1.54754   -0.340932   -0.186271  -0.0645948
H -6.87954   2.52301    0.335493  -0.00844281 -0.571544  -0.0588015
H -7.07979   0.0671962 -1.28207   -0.118442    0.478684  -0.387086 
H -6.2773   -1.20903   -0.374531   0.204982   -0.605346  -0.442412 
H -7.77608  -0.601065   0.236695   0.0793576   0.37282   -0.303581 
H -4.66235  -0.444116   2.54089   -0.154781    0.248934   0.227268 
H -2.32846  -0.891971   2.60591   -0.011388    0.244341  -0.626646 
H -0.485653 -1.58013   -0.635865  -0.534449   -0.116258  -0.030449 
H  0.393961  1.17987    0.292211  -0.400648    0.875916   0.556708 
H  1.69581  -2.2728    -0.444079   0.173728    0.322287   0.154803 
H  4.06409  -2.72157   -0.64251   -0.0114842  -0.0503382 -0.0439813
H  4.86371   1.40311   -0.743632  -0.210364    0.124991  -0.126466 
H  2.48293   1.95237   -0.412263   0.043537   -0.587375   0.0296996
H -1.97025   0.694066  -1.36273   -0.20039    -0.0135789 -0.246036 
H -4.3344    1.20382   -1.39193   -0.182366   -0.29423    0.143959 
36
Energy=-231.35001404 Properties=species:S:1:pos:R:3:forces:R:3
C -3.22975   -5.08493  -2.02228   -0.29646   -0.715922  -0.000419159
N -3.63123   -3.71421  -2.09214   -2.66142   -1.09618   -1.96981    
C -5.0361    -3.40288  -2.40876    0.484141  -1.23952    1.60979    
C -2.91065   -2.69844  -1.59165    1.53966    1.28926    1.1813     
C -1.91274   -2.14187  -2.35994    0.297773   0.850371  -0.0990955  
C -1.2141    -1.01909  -1.94376    0.999425   1.24802   -0.333061   
C -1.44455   -0.44484  -0.705189  -1.94947    1.32338    2.10506    
C -1.28729    0.851108  0.16082    4.1331    -0.0551643 -1.28493    
C -0.0982805  0.997472  0.804224  -0.406295   0.270244   0.707521   
C  0.632148   2.05115   1.59031   -2.26794    1.19426   -0.875039   
C  0.0549266  2.77591   2.64458   -1.36209   -1.9963     0.0053375  
C  0.513741   3.96152   3.08534   -0.192247   1.03747    1.20904    
C  1.63518    4.48747   2.51168    1.01392    0.400466  -0.279191   
N  2.21571    5.73614   2.91281    0.48204    0.0318044 -0.321069   
O  3.41831    5.8864    2.79198   -0.236096  -0.327315  -0.0347486  
O  1.46878    6.59323   3.30332   -0.650525   0.497906   0.484967   
C  2.24952    3.80553   1.48529    0.811662   0.446422  -0.422783   
C  1.73415    2.63786   0.991217   0.868355  -0.763428  -0.637045   
C -2.39656   -1.08039   0.107068  -0.034706  -0.777675  -0.04441    
C -3.10175   -2.17493  -0.308478  -0.257932  -0.557552   0.41698    
H -3.23119   -5.43815  -0.99847    0.0569542 -0.178075   0.74634    
H -2.21955   -5.21985  -2.3869     0.273253   0.0686965 -0.304687   
H -3.89816   -5.80667  -2.5528     0.419397   0.931137   0.00208442 
H -5.22695   -2.93613  -3.35708    0.312739   0.382422  -0.358386   
H -5.45949   -4.38962  -2.39289   -0.886188  -0.347167  -0.366236   
H -5.53165   -2.86257  -1.58513    0.249195   0.213683  -0.330596   
H -1.77336   -2.46392  -3.37502    0.150858  -0.319765  -0.0778431  
H -0.492561  -0.592085 -2.66257   -0.347503  -0.057294   0.570855   
H -1.92915    1.70882   0.0813504 -0.410411  -0.269535  -0.267942   
H  0.569169   0.192709  0.925402   0.489378  -1.54728   -0.775882   
H -0.802938   2.33909   3.16608    0.153065   0.121905  -0.363303   
H  0.0165501  4.5002    3.87851   -0.0179741 -0.0131225  0.0708551  
H  3.09949    4.29945   1.02934    0.0754151 -0.266796  -0.0510653  
H  2.25589    2.15495   0.152379  -0.459037   0.202916   0.355342   
H -2.52325   -0.710388  1.11318   -0.269222  -0.0336054  0.0625434  
H -3.77403   -2.65384   0.400114  -0.104806   0.0513398 -0.330471   
36
Energy=-230.804077835 Properties=species:S:1:pos:R:3:forces:R:3
C -6.56562  -1.54109   2.21046    -0.73899    -0.208931   0.0034312
N -5.62864  -0.501483  1.91637    -3.01216     1.50803    0.984454 
C -5.95116   0.836801  2.44022    -0.129542   -0.742422  -1.4873   
C -4.35835  -0.736376  1.55211     1.99162    -0.808256  -0.0904808
C -4.07423  -0.974558  0.226061    0.42617    -0.206312  -0.809721 
C -2.7707   -1.1087   -0.226437   -0.861976   -0.300777  -0.821461 
C -1.69726  -1.07401   0.647329   -0.00941753  4.25312   -2.07868  
C -0.440493 -0.384996 -0.117971    0.707787   -1.95417    0.942335 
C  0.121497  0.639807 -0.813002   -0.8259     -0.877739   2.89644  
C  1.54552   0.830994 -1.21975    -0.357565   -1.03042   -0.783991 
C  2.65091   1.55212  -0.742223   -2.34926     0.196712   2.16359  
C  3.82574   1.64949  -1.39086     1.33622     0.613817   0.0173155
C  3.98533   0.97641  -2.56764     0.213013   -0.660117  -0.884243 
N  5.19781   0.99901  -3.33348    -0.136563   -0.33748   -0.468564 
O  5.39072   0.111595 -4.14508    -0.196503    0.0553167  0.290361 
O  5.94102   1.92914  -3.16763     0.56105     0.652826   0.335888 
C  2.93606   0.239382 -3.06939     0.115248   -0.260478  -1.19049  
C  1.71951   0.206185 -2.44322    -0.0214097  -0.869822  -0.770216 
C -2.00811  -0.927221  2.00815     1.31479    -0.195302  -0.286834 
C -3.29056  -0.773942  2.45517    -0.0777616  -0.522511   0.353726 
H -6.84082  -1.52359   3.2578     -0.0208129   0.024909   0.645682 
H -6.15167  -2.52358   2.02334     0.191183   -0.0844784 -0.287203 
H -7.54476  -1.46087   1.67756     0.687884    0.168335  -0.134859 
H -5.89247   0.990425  3.5016     -0.060649   -0.235511   0.600296 
H -5.24435   1.46995   1.93751     0.423105    0.624762   0.0322807
H -6.93665   1.13144   2.04289     0.108864   -0.204718   0.421831 
H -4.8488   -0.88926  -0.513058   -0.343399   -0.221216  -0.0180322
H -2.63501  -1.21111  -1.31765     0.149564    0.161037   0.711632 
H  0.131823 -1.28525   0.00839751  1.74352    -0.0641998 -0.282341 
H -0.392147  1.54297  -0.981161   -0.972119    0.945963  -0.0586033
H  2.56903   2.04136   0.233812   -0.129285   -0.0860558 -0.308488 
H  4.63869   2.24418  -1.00105     0.0117737  -0.0168728  0.083533 
H  3.10066  -0.224004 -4.03504    -0.143531   -0.191368   0.0903885
H  0.912951 -0.378819 -2.90829     0.36919     0.390711   0.328722 
H -1.19699  -0.995292  2.71714     0.12284     0.294235   0.132053 
H -3.46019  -0.73292   3.52893    -0.0869773   0.18939   -0.272453 
36
Energy=-231.465987118 Properties=species:S:1:pos:R:3:forces:R:3
C -6.25638   2.5846     1.38591     0.0846835  0.097942    1.09309   
N -5.83615   1.573      0.466048   -3.01296    1.04509    -0.544766  
C -6.66981   1.42238   -0.737883    0.700476  -0.989543    1.05501   
C -4.59098   1.07245    0.443859    2.21822   -0.258795   -0.0512778 
C -4.27843   0.0155342  1.26914     0.461926  -0.660023   -0.064656  
C -3.04614  -0.616604   1.20745     0.992519  -1.30023     0.328622  
C -2.0491   -0.170633   0.3566      1.19433    0.813053   -3.39076   
C -0.734578 -0.551073  -0.45928     0.448171  -1.41905     4.39405   
C  0.454258 -0.270647   0.138343   -1.02831   -1.83216    -1.21265   
C  1.74812  -0.909866  -0.150752    0.247122   0.491674   -0.405498  
C  2.06598  -2.27537   -0.21634    -2.89581    0.161036    0.12034   
C  3.30994  -2.75239   -0.404684    0.930516  -1.24938    -0.0217683 
C  4.33308  -1.86761   -0.588166    0.717087   0.60382    -0.0197408 
N  5.69946  -2.25048   -0.79595     0.191129  -1.08568     0.404354  
O  6.20291  -3.02849   -0.00560203 -0.359769   0.135022   -0.00728818
O  6.2677   -1.81331   -1.76084     0.202666   0.562515   -0.502292  
C  4.06975  -0.516612  -0.550957    0.981591   0.625078    0.122227  
C  2.81573  -0.0380042 -0.2835      0.277599   1.00522    -0.18638   
C -2.34829   0.967095  -0.408955   -0.550412   0.708707    0.395094  
C -3.56914   1.57999   -0.365696   -0.0792943  0.743461   -0.130157  
H -7.18462   2.28572    1.85707    -0.562238  -0.196359    0.145871  
H -6.45866   3.52516    0.889839    0.133477   0.496645   -0.248419  
H -5.5716    2.77776    2.24783    -0.0462357 -0.350901   -0.968816  
H -6.9959    2.32345   -1.22298    -0.112181   0.550622    0.0608953 
H -6.05053   0.850278  -1.40298     0.188607  -0.167909   -0.693114  
H -7.51988   0.763095  -0.495814   -0.084872   0.450418    0.00199542
H -5.0457   -0.451384   1.85806    -0.129125   0.167226    0.299673  
H -2.91633  -1.50847    1.8457      0.150273   0.467303   -0.454336  
H -0.739504 -1.25251   -1.27287    -0.497923   0.00216267 -0.0673305 
H  0.527066  0.416283   0.932472   -0.189183   0.647276    0.808788  
H  1.25047  -3.00216   -0.142687    0.158995   0.316654    0.104047  
H  3.51274  -3.81317   -0.414493   -0.0639455 -0.0465875  -0.0189139 
H  4.92914   0.137029  -0.643146   -0.193588   0.200265   -0.139237  
H  2.67506   1.05169   -0.240495   -0.0404574 -0.609564    0.0426123 
H -1.55546   1.39137   -1.00614    -0.156642   0.132923   -0.233196  
H -3.70595   2.49609   -0.936192   -0.276456  -0.257931   -0.0160719 
36
Energy=-228.932521708 Properties=species:S:1:pos:R:3:forces:R:3
C -6.72125   0.228528    2.35499   -0.563283     0.257797   0.488385   
N -5.91395   0.436168    1.19307   -3.55771      0.887912  -1.33986    
C -6.3768    1.46622     0.24961    1.58312      0.142668   0.631872   
C -4.65398  -0.00901437  1.06742    1.96205     -0.529457   0.427302   
C -4.43827  -1.29562     0.627015   0.627371    -0.663236  -0.181178   
C -3.16242  -1.77209     0.36791    0.626597    -1.0789    -0.962192   
C -2.04115  -0.99472     0.60322    2.17388      4.05634   -2.83545    
C -0.665126 -0.503024   -0.438978   0.0499317   -3.14836    2.08866    
C  0.437019  0.274016   -0.264019   0.235425     0.0964397  2.34532    
C  1.94049   0.1211     -0.453742  -1.99047     -0.779994  -2.71582    
C  3.12738   0.735894   -0.0256488 -2.62051      0.957569   2.13401    
C  4.31759   0.58506    -0.634835   1.42264      0.0825467  0.0249711  
C  4.4041   -0.248016   -1.71271   -0.000754478 -0.488575  -0.394005   
N  5.62351  -0.479601   -2.43122    0.82973     -0.690521   0.0628274  
O  6.35379  -1.38641    -2.07374   -0.469843     0.314659   0.189665   
O  5.83883   0.217835   -3.38634   -0.00947297   0.533123  -0.469651   
C  3.27098  -0.889335   -2.16067    0.329785    -0.567905  -1.21064    
C  2.04917  -0.672529   -1.58329    0.512393    -1.24712   -0.850496   
C -2.27099   0.280218    1.14333   -0.213987     0.0198246  0.792042   
C -3.5284    0.760558    1.38039   -0.0779118    0.397477   0.768762   
H -6.24524   0.6389      3.23702    0.402889     0.248464   0.525591   
H -6.86363  -0.826302    2.55177   -0.15957     -0.427754  -0.0550619  
H -7.72242   0.725037    2.3386     0.791126    -0.429467  -0.580267   
H -7.42913   1.45335     0.0350483 -0.29851     -0.387928  -3.60391e-05
H -6.11556   2.37766     0.753772  -0.272192     1.28793   -0.0362114  
H -5.77562   1.4648     -0.674752  -0.369961    -0.406509   0.287896   
H -5.26691  -1.90104     0.310215  -0.243001    -0.18172    0.261736   
H -3.0924   -2.78609    -0.0639938  0.167292     0.620757   0.112847   
H -0.57362  -1.38158    -1.05033    0.232697    -0.312667  -0.437218   
H  0.409227  1.15344     0.313611  -1.00457      1.06504    1.23365    
H  3.09569   1.35204     0.87882   -0.119398    -0.0197433 -0.312169   
H  5.19887   1.10531    -0.289624  -0.0518645    0.0198798  0.143153   
H  3.388    -1.49031    -3.05478   -0.216962    -0.154255   0.0554291  
H  1.1772   -1.19374    -2.00407    0.58557      0.420597   0.22612    
H -1.41008   0.866663    1.42638   -0.081727     0.172526  -0.0965009  
H -3.62661   1.7308      1.86246   -0.2108      -0.0674444 -0.323493   
36
Energy=-230.641747988 Properties=species:S:1:pos:R:3:forces:R:3
C -5.87929  -2.77266   -2.30147      0.159282  -0.754105  -0.450901  
N -5.55086  -1.90732   -1.21136     -3.33981   -1.86475    0.932252  
C -6.36713  -2.09156    0.000364109  0.21887    1.29822   -0.996075  
C -4.38206  -1.25912   -1.08786      2.16219    0.403287   0.028026  
C -4.22364  -0.0387752 -1.70553      0.428031   0.649153   0.057706  
C -3.08431   0.72885   -1.5195       0.673093   1.57561    0.0592737 
C -2.02453   0.272196  -0.754472     1.71922   -0.986973   4.36852   
C -0.8737    0.693429   0.416456     0.198911   1.68837   -4.39767   
C  0.426783  0.311689   0.306268    -1.62799    1.95349   -0.304108  
C  1.60741   1.09092    0.724852     0.105688  -0.465367   0.941468  
C  2.0842    2.33986    0.297344    -2.75816   -0.343524  -1.22688   
C  3.23464   2.89391    0.721579     0.843451   1.23864   -0.0402159 
C  3.97642   2.23409    1.65845      0.632456  -0.325238   0.512227  
N  5.21959   2.72802    2.17537     -0.189509   0.95624    0.122411  
O  5.36934   3.93162    2.28643     -0.246436  -0.155116  -0.302098  
O  6.042     1.91656    2.50735      0.508478  -0.626385   0.177729  
C  3.54185   1.01317    2.12366      0.911308  -0.732462   0.422257  
C  2.41031   0.42046    1.63226      0.178476  -0.729209   0.787425  
C -2.15999  -1.01437   -0.210042    -0.306768  -0.893034  -0.630751  
C -3.29024  -1.76506   -0.374362     0.0110233 -0.812168  -0.0820627 
H -4.99083  -3.04785   -2.85633      0.46344    0.0560026 -0.160463  
H -6.53407  -2.2767    -3.00642     -0.493005   0.127999  -0.243311  
H -6.33427  -3.75533   -2.02491      0.134522   0.818287   0.281866  
H -6.34835  -3.05619    0.472295     0.0688202 -0.605832  -0.0473784 
H -5.98319  -1.34642    0.671574     0.120281   0.206027   0.727851  
H -7.39792  -1.77242   -0.226544     0.144079  -0.441235  -0.00438486
H -5.05445   0.421349  -2.20712     -0.100107  -0.123098  -0.35439   
H -3.0825    1.73046   -1.98471      0.187984  -0.49917    0.382509  
H -1.09226   1.59851    0.952213    -0.238408   0.15378    0.0799791 
H  0.704884 -0.57055   -0.195857     0.117894  -0.856363  -0.708621  
H  1.47018   2.91869   -0.40025      0.141946  -0.336456   0.096297  
H  3.57917   3.84337    0.339078    -0.0509567  0.0501005 -0.0133794 
H  4.20075   0.509208   2.82092     -0.216403  -0.0946086  0.106757  
H  2.13052  -0.567805   2.02483      0.0582979  0.533026  -0.296782  
H -1.30934  -1.43105    0.307618    -0.298408  -0.279041   0.101847  
H -3.29683  -2.77898    0.0197751   -0.321783   0.215888   0.0730738 
36
Energy=-229.993340271 Properties=species:S:1:pos:R:3:forces:R:3
C -6.98854    0.650186   -1.54027   -0.341598  -0.503299  -0.57099  
N -5.95974    0.720149   -0.549398  -3.34295    0.9591     1.57953  
C -6.43941    0.911453    0.829463   1.08566    0.817167  -0.898696 
C -4.7094     0.26488    -0.72512    1.60631   -1.2918    -0.540201 
C -3.77281    1.08664    -1.31109    0.746787   0.305403  -0.399078 
C -2.44105    0.715398   -1.41366   -0.0432564  0.967618  -0.619343 
C -2.00471   -0.528151   -0.989254   1.28503    2.58789    4.0185   
C -0.499027  -0.364786   -0.332054   0.547836  -1.814     -1.61022  
C  0.369616   0.0941235   0.60815   -1.18821    0.854719   0.996349 
C  1.82822   -0.00219086  1.06989   -0.732127  -1.18792   -3.70184  
C  2.79555    0.960376    1.39804   -2.79138    1.33365    0.688439 
C  4.12263    0.758707    1.30515    1.23553    0.586928   0.429557 
C  4.5758    -0.466677    0.909686   0.509453  -0.89301   -0.397445 
N  5.9635    -0.799491    0.767543   0.344054   1.0091     0.159264 
O  6.75793    0.10621     0.588698  -0.266826   0.0857035  0.0145891
O  6.27631   -1.9559      0.867045   0.0817256 -0.824397  -0.0390103
C  3.66637   -1.45117     0.594039   0.397039  -1.07022   -0.349758 
C  2.31833   -1.21582     0.617724   0.366568  -1.47088    0.1292   
C -2.98797   -1.39222    -0.482701   1.10594   -0.529932  -0.0796072
C -4.2979    -1.02169    -0.361067  -0.271137  -0.476791  -0.43863  
H -6.62084    0.175079   -2.4414     0.365603  -0.108303  -0.242795 
H -7.31281    1.64086    -1.83193   -0.309786   0.432414   0.0400478
H -7.88971    0.0464801  -1.27091    0.553495   0.374115   0.345838 
H -7.17532    0.221167    1.19761   -0.448985  -0.369843  -0.129476 
H -5.5431     0.841047    1.41669    0.312584  -0.173111   0.667821 
H -6.77481    1.95622     0.938311  -0.307555  -0.340245  -0.0716627
H -4.02269    2.10461    -1.54527   -0.273752   0.116034  -0.262288 
H -1.74725    1.47288    -1.81926   -0.23219   -0.580212   0.400629 
H -0.103369  -0.935579   -1.15158    1.6684    -0.426232  -0.257945 
H  0.0459446  0.668732    1.42844   -1.85255    1.03833    0.809428 
H  2.45582    1.92654     1.7851    -0.0178145 -0.192813  -0.315506 
H  4.83049    1.54092     1.5366    -0.0301494  0.0444988  0.0593221
H  4.08298   -2.38284     0.229735  -0.185509  -0.104835   0.0810865
H  1.64399   -2.03482     0.328645   0.30279    0.593824   0.0781025
H -2.69013   -2.40018    -0.236733   0.0446534 -0.0714201  0.339305 
H -5.01461   -1.76695    -0.0229427  0.0763078  0.322773   0.0874767
36
Energy=-229.848543375 Properties=species:S:1:pos:R:3:forces:R:3
C -5.21222   -4.03058  -2.00354    0.0269716  -0.85396   -0.0809936 
N -4.94093   -2.73224  -1.46903   -3.92444    -0.900796   0.685391  
C -6.02515   -2.16071  -0.653961   1.09553     0.786306  -0.911176  
C -3.71209   -2.2037   -1.3591     1.99755     0.193383   0.400935  
C -3.16824   -1.54137  -2.43678    0.67328     0.390635  -0.393683  
C -1.9548    -0.877073 -2.34625    0.588425    1.07544   -0.746008  
C -1.20274   -0.905023 -1.18412   -0.867678    3.19728    4.26419   
C -0.5859     0.533195 -0.285957   1.99937    -1.68205   -2.23893   
C -0.117921   0.89908   0.937254  -1.07696    -0.414434  -0.634916  
C  0.840998   1.91156   1.48509    0.178608    0.215429  -2.59169   
C  0.937319   3.22081   0.988562  -2.21556    -0.561333  -0.700812  
C  2.00074    4.02321   1.17759    0.402581    1.61688   -0.0127076 
C  3.04247    3.56789   1.9331     0.888992   -0.383423   0.599027  
N  4.22125    4.33455   2.21563    0.547555   -0.249027  -0.548329  
O  5.29243    3.75518   2.23319   -0.341115   -0.159074   0.167608  
O  4.09754    5.52006   2.37147   -0.281598    0.794485   0.110274  
C  2.98799    2.29625   2.45834    0.870714   -0.372619   0.324002  
C  1.93743    1.45821   2.19912   -0.292089   -1.05151    0.855576  
C -1.72367   -1.66437  -0.124855   0.256539   -0.586653   0.00241793
C -2.92934   -2.30321  -0.203883   0.174597   -0.76661    0.320186  
H -4.34438   -4.67283  -1.91792    0.515597   -0.146592   0.0366732 
H -5.444     -3.97524  -3.05941   -0.331373   -0.0252837 -0.470778  
H -6.02104   -4.60806  -1.4922     0.356124    0.865777  -0.175682  
H -6.58583   -2.8451   -0.0449985 -0.120942   -0.482423   0.0393542 
H -5.52383   -1.44211  -0.0331135 -0.00717749  0.437581   0.696221  
H -6.68539   -1.567    -1.30777   -0.16151    -0.392476   0.112454  
H -3.75629   -1.38038  -3.32099   -0.0671701  -0.291324  -0.261799  
H -1.63944   -0.301817 -3.23467   -0.0679146  -0.146867   0.649919  
H -0.145992   0.988816 -1.15363    0.276684    0.965878  -0.0853003 
H -0.515233   0.497861  1.8255    -0.689565   -1.4783     0.790203  
H  0.0836585  3.63189   0.439946   0.291579   -0.324707   0.00440466
H  2.0452     5.01293   0.747494  -0.0458076   0.0606078  0.00388309
H  3.8681     1.96793   2.99862   -0.185973   -0.178198   0.10767   
H  1.96528    0.444948  2.62525   -0.0988706   0.456788  -0.357088  
H -1.11067   -1.78171   0.755865  -0.115475    0.140718   0.188741  
H -3.23704   -2.92763   0.632081  -0.24947     0.250472  -0.149241  
36
Energy=-233.448668899 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66795    1.73748      0.916797  -0.477754   1.22152   -0.19193  
N  5.96944    0.493351     1.0023     1.21391   -0.624761   0.130943 
C  6.80238   -0.70368      0.948374  -0.349822   0.343119   1.1971   
C  4.59958    0.405596     0.871436  -0.941115  -0.119114  -0.181232 
C  3.93016    1.04636     -0.212574   0.689816  -1.43947    1.24105  
C  2.61471    0.767948    -0.418975  -0.284724   0.337465  -0.398415 
C  1.83961   -0.000571151  0.445037  -0.457971   0.300452  -0.265983 
C  0.433335  -0.250689     0.195049   0.671001  -1.09352    1.68244  
C -0.36987    0.200586    -0.759176  -0.399101   0.321769  -0.175422 
C -1.76955   -0.10661     -0.890059   0.0890291 -0.457563  -0.14073  
C -2.34762   -1.30484     -0.423118  -0.333277   0.821684  -0.125249 
C -3.70436   -1.50834     -0.602737   0.378355  -0.828109   0.842739 
C -4.48635   -0.538101    -1.22163    0.474183  -0.848726   0.429523 
N -5.861     -0.757149    -1.42293   -1.14235   -0.907256  -0.281175 
O -6.42449   -1.72882     -0.905812   0.827946   0.955483  -0.219512 
O -6.42699    0.00261579  -2.19251   -0.216324   0.0781878  0.161163 
C -3.88954    0.598007    -1.73907   -0.947985   0.91864   -0.353183 
C -2.55409    0.818535    -1.59336    0.596667   0.146776  -0.215142 
C  2.44882   -0.505404     1.58774    0.789673  -0.11713    0.0976538
C  3.81662   -0.351622     1.78702   -0.0693083  0.818434  -0.50462  
H  7.0873     2.01423      1.8887     0.0508309 -0.131285   0.197701 
H  5.91309    2.50051      0.677421   0.267072   0.0290063  0.0564446
H  7.49455    1.87295      0.195731  -0.407143  -0.70698   -0.0584707
H  7.68869   -0.665353     1.62172   -0.67127    0.234612  -0.254186 
H  6.18559   -1.54273      1.22057   -0.168685  -0.409519   0.313604 
H  7.14948   -0.902429    -0.0379212  0.422523   0.0816673 -1.04171  
H  4.54014    1.51079     -0.941309   0.207865   0.655319  -0.483019 
H  2.14628    1.14423     -1.30251   -0.181327   0.23805   -0.390385 
H  0.0323867 -0.921622     0.982028  -0.0405462  0.316312  -0.652163 
H -0.041526   0.956829    -1.44196    0.345499   0.193185  -0.300887 
H -1.73936   -2.02316      0.0995922 -0.0295803 -0.0699145 -0.0887955
H -4.12433   -2.43781     -0.188034  -0.0897741  0.609858  -0.447008 
H -4.58104    1.30978     -2.20142    0.501187  -0.129665  -0.0258783
H -2.04177    1.68067     -2.04111   -0.506405  -0.308043   0.307146 
H  1.83074   -1.0497       2.28355    0.164393  -0.0785017  0.220909 
H  4.28566   -0.666804     2.70452    0.0245103 -0.351982  -0.0833224
36
Energy=-232.422682067 Properties=species:S:1:pos:R:3:forces:R:3
C  5.84363   -3.5572     0.478799    1.0266     -0.542108   -0.101519  
N  5.33738   -2.34725    1.04998    -0.269911    0.326198    0.66516   
C  5.86592   -1.90029    2.33501    -0.0562308  -0.949004   -0.411115  
C  4.18459   -1.77821    0.551367   -1.20831     0.493619   -0.360661  
C  3.01791   -2.56931    0.335018    1.48309     1.41733     0.515123  
C  1.85053   -1.93703    0.0384068  -0.533252   -0.0431898  -0.25096   
C  1.7485    -0.56991   -0.203442   -1.74142     0.790934    1.91759   
C  0.353613   0.0436644 -0.0712185   1.04017    -1.69445    -1.6497    
C  0.0667756  1.29942   -0.387676    0.873747    0.307244   -0.630349  
C -1.18333    1.89722   -0.809317   -1.30103     0.0466151   0.557439  
C -1.63947    2.15044   -2.11919     0.281562   -0.375344    1.19071   
C -2.91845    2.64685   -2.29872    -0.0198927  -0.267719   -0.891745  
C -3.7446     2.87794   -1.20329     0.850953   -0.26199    -0.518515  
N -5.03732    3.40754   -1.3675     -1.69856     0.602664   -1.26457   
O -5.79594    2.92676   -2.21747     1.0708      0.231137    0.895462  
O -5.32046    4.39876   -0.71394     0.0874013  -0.449006    0.154899  
C -3.25466    2.69385    0.077616   -1.24372     0.373376    0.752063  
C -1.99463    2.22288    0.286934    0.443488    0.00845123  0.160483  
C  2.91194    0.188102  -0.143433    0.482444   -0.0891385   0.23799   
C  4.10928   -0.385172   0.271265   -0.339035   -0.945489   -0.65264   
H  6.54626   -4.00985    1.18481    -0.0564107   0.00294954 -0.00464893
H  6.43578   -3.26038   -0.399021   -0.00414729 -0.236606   -0.161111  
H  5.18744   -4.38466    0.152792   -0.334892    0.735514    0.328909  
H  5.43776   -2.43285    3.21448     0.0724909   0.0754629  -0.502197  
H  6.92903   -2.06546    2.30281     0.54211    -0.197122    0.21538   
H  5.73591   -0.855446   2.49041    -0.440148    0.782682   -0.104535  
H  3.06055   -3.57749    0.652162   -0.118368   -0.810657   -0.151338  
H  0.952282  -2.51459    0.00340712 -0.443599   -0.319479    0.0053901 
H -0.45804   -0.71018   -0.0147877   0.544001    0.525159   -0.191323  
H  0.807021   2.06874   -0.309694    0.860329    0.130633   -0.33374   
H -1.0074     1.91803   -2.95922     0.0162985   0.0335656  -0.0350287 
H -3.25115    2.79254   -3.33812    -0.0873163   0.0819053   0.726616  
H -3.97528    2.89202    0.877621    0.511691    0.00207057 -0.0357662 
H -1.55741    2.12021    1.2892     -0.489787   -0.0811091  -0.481056  
H  2.83833    1.23522   -0.3895      0.258577    0.112906    0.11276   
H  5.03235    0.170147   0.244821   -0.0597267   0.181994    0.296547  
36
Energy=-231.911266609 Properties=species:S:1:pos:R:3:forces:R:3
C -2.21823   -4.69838   0.506026  -0.725968   -0.960066   1.18423   
N -0.856605  -4.34219   0.769496   0.769915    0.153121  -0.675151  
C -0.0719736 -5.1108    1.73086   -0.464395    0.70108   -0.0327381 
C -0.361892  -3.14859   0.287921   0.644994    1.29882   -0.509202  
C -1.05976   -1.92641   0.518236   1.32533    -1.76701   -0.00394383
C -0.440065  -0.756216  0.206513  -0.288588    0.119371  -0.0988282 
C  0.783484  -0.678032 -0.45283   -0.391438    0.492234   1.9883    
C  1.25209    0.741288 -0.484525   0.489529   -0.477942  -2.68471   
C  2.12785    1.4816    0.182032   0.16131    -1.64793    0.301868  
C  2.79189    2.70705  -0.207723  -0.322954    1.3519    -0.510133  
C  4.02625    2.85374  -0.873143  -1.30809    -0.148949   0.358648  
C  4.4425     4.12105  -1.24067    0.619102   -0.299096  -0.371766  
C  3.64704    5.22998  -0.969722   0.931885   -1.44536    0.722397  
N  4.12108    6.51229  -1.30304    0.306472    2.53902   -0.0648619 
O  4.86658    7.15203  -0.552006  -0.842754   -1.43331   -0.796143  
O  3.65677    6.98128  -2.32983    0.251786   -0.128612   0.0952308 
C  2.47478    5.07543  -0.250992  -0.342826    1.65209   -0.221669  
C  2.04736    3.84332   0.139535  -0.0849843  -0.543659   0.259468  
C  1.40104   -1.86853  -0.81766    0.182398    0.289299   0.231686  
C  0.871344  -3.09131  -0.419568  -1.22682     0.451378  -0.0366982 
H -2.86842   -4.21254   1.23968   -0.39702     0.0821345  0.164428  
H -2.25986   -5.77587   0.721906  -0.303742    0.0863882 -0.198471  
H -2.7199    -4.55113  -0.467734   1.18132     0.282166   0.119253  
H  0.664873  -4.5143    2.31536   -0.697925   -0.0547072 -0.590219  
H -0.776785  -5.56474   2.40592   -0.228616   -0.0909008  0.607986  
H  0.450985  -5.91436   1.26872    0.666065   -0.716348  -0.613932  
H -1.91492   -1.97591   1.13877   -0.814354    0.149139   0.137487  
H -0.906036   0.160614  0.496237  -0.282029    0.43786    0.121807  
H  0.85873    1.09578  -1.45913    0.596832    0.506001   0.297611  
H  2.41109    1.22994   1.18321    0.295775   -0.768683   0.477469  
H  4.60614    1.98129  -1.12162    0.0289581  -0.0159552 -0.00617475
H  5.39197    4.1888   -1.794     -0.548646    0.270453   0.384454  
H  1.90943    5.99915  -0.0906909  0.00734541 -0.462388   0.255438  
H  1.15287    3.69329   0.758909   0.367786    0.275302  -0.520257  
H  2.31851   -1.80263  -1.38009    0.165983   -0.211802  -0.00362437
H  1.29442   -4.02094  -0.762985   0.278359    0.0349492  0.230763  
36
Energy=-233.162453394 Properties=species:S:1:pos:R:3:forces:R:3
C  2.25404   5.67327   0.653987  -0.587392   0.706671  -0.229126 
N  2.35998   4.53716   1.51579    0.519691  -0.0727931  0.531834 
C  3.19337   4.65172   2.70867    0.274182  -0.380052  -0.72336  
C  1.93174   3.29306   1.1033    -0.33328   -1.15069   -0.414202 
C  2.31148   2.77914  -0.171636  -0.273564   0.3004     2.14036  
C  2.03991   1.47635  -0.453637  -0.223398  -0.706059  -0.648    
C  1.28973   0.643949  0.372348  -0.328519  -0.149793   0.515371 
C  1.00968  -0.77084   0.161125   0.567291  -0.0182547  0.642253 
C  0.706655 -1.31871  -1.00821    0.0990725 -0.155718  -0.191424 
C  0.457989 -2.71555  -1.2518     0.141432  -0.518366  -0.0707771
C  1.23393  -3.76201  -0.712556  -0.96734    0.287069  -0.205795 
C  0.88031  -5.07028  -0.99148    0.767015  -0.276237   0.634403 
C -0.232341 -5.34645  -1.77991    0.54139    0.510261  -0.0300486
N -0.570741 -6.666    -2.13417   -0.767291  -1.72903    0.777227 
O -1.75533  -7.02044  -2.14835    1.07222    0.850991  -0.308572 
O  0.354678 -7.44693  -2.28773   -0.0740514  0.166995  -0.16293  
C -0.937738 -4.30736  -2.36074   -1.21971   -0.58078   -0.415807 
C -0.603638 -3.00994  -2.11916    0.207891   0.705619  -0.151862 
C  0.785369  1.18241   1.55025    0.439217   0.87261    0.486762 
C  1.13132   2.47051   1.94439    0.051379   0.344168  -0.951554 
H  2.42382   6.58369   1.23652   -0.0384024 -0.119818   0.0504603
H  1.20975   5.71555   0.311954   0.148102   0.0574088 -0.120937 
H  2.88642   5.7832   -0.245771   0.168032  -0.59812    0.285887 
H  3.85304   3.7755    2.9023    -0.493571   0.423658  -0.419599 
H  3.80042   5.53006   2.5725     0.528308   0.216399  -0.0198176
H  2.61655   4.82683   3.58581   -0.721291  -0.02162    0.847667 
H  2.99489   3.35817  -0.734225   0.215417   0.357968  -0.694964 
H  2.43624   1.05572  -1.35232    0.166238  -0.226409  -0.492377 
H  1.05459  -1.403     1.0714    -0.0237655  0.420808  -0.656478 
H  0.519064 -0.709784 -1.8684     0.0918356  0.47444   -0.254072 
H  2.06103  -3.53337  -0.0623112  0.0368857 -0.0135794 -0.0232062
H  1.48684  -5.8582   -0.518632  -0.509328   0.200531  -0.508176 
H -1.80159  -4.6164   -2.95808    0.304193   0.400698   0.0315235
H -1.10685  -2.16554  -2.60908    0.048669  -0.586476   0.290386 
H  0.155808  0.552027  2.15746   -0.0517921  0.155739   0.21672  
H  0.684199  2.92756   2.81176    0.224233  -0.148636   0.242232 
36
Energy=-232.19119163 Properties=species:S:1:pos:R:3:forces:R:3
C  4.69079  -2.49848    3.99399   0.549532   0.803825   1.32025   
N  4.78986  -1.74711    2.77922   0.390757  -0.205625  -0.0126572 
C  6.04492  -1.06655    2.47646  -0.0589582 -0.932068   0.500602  
C  3.66249  -1.48812    2.02869  -1.14929    0.288795  -0.831031  
C  2.50372  -0.915249   2.63106   1.77      -0.460101  -1.12585   
C  1.49507  -0.489955   1.82342  -0.32374   -0.169518   0.267985  
C  1.46049  -0.702538   0.448092 -0.046719   2.26784    0.17934   
C  0.37399   0.144445  -0.181755 -0.539699  -2.72332   -0.0770947 
C  0.348925  0.933375  -1.24773   1.34684   -0.71002   -0.293685  
C -0.752608  1.3071    -2.11075  -1.27143    0.585989   0.310078  
C -1.1445    0.730144  -3.3361    0.0876085  0.370879   1.13167   
C -2.29545   1.18672   -3.95358   0.188956  -0.77295   -0.609792  
C -3.06013   2.18931   -3.3654    0.881818   0.140379  -0.183772  
N -4.18676   2.71548   -4.02546  -1.91721   -0.115622   0.031922  
O -4.88363   3.58828   -3.49472   1.16873   -0.72633   -0.424254  
O -4.4989    2.16434   -5.06884   0.0402348  0.358307  -0.137601  
C -2.62102   2.79455   -2.20112  -1.06903    0.88469    0.407689  
C -1.48353   2.37911   -1.57918   0.374186   0.0664279  0.20659   
C  2.51814  -1.39635   -0.127885  0.108428   0.377583  -0.129929  
C  3.62957  -1.74879    0.630243 -0.737913  -0.202833   1.03591   
H  3.85663  -2.13423    4.60107  -0.116269  -0.0387617  0.0782324 
H  5.60856  -2.22952    4.53684  -0.209203  -0.341764   0.24991   
H  4.61424  -3.60054    4.02839   0.0768354  0.33161   -0.978211  
H  6.60914  -0.744321   3.38102  -0.565558  -0.316526  -0.401255  
H  6.6473   -1.75433    1.90846   0.81087   -0.344666  -0.197192  
H  5.90876  -0.213366   1.85494  -0.499762   0.718148  -0.359368  
H  2.58695  -0.628123   3.64569  -0.291948   0.0213956  0.779765  
H  0.686372  0.05431    2.26095  -0.378619   0.247985   0.265878  
H -0.57388  -0.263072   0.225332  0.133239   0.46304   -0.552736  
H  1.22953   1.44938   -1.57049   0.946149  -0.257475  -0.214433  
H -0.570759 -0.0800287 -3.75278   0.0124004 -0.0146404 -0.0327481 
H -2.58901   0.682788  -4.88747  -0.0568694  0.564741   0.499158  
H -3.28832   3.56703   -1.80544   0.471012  -0.102043  -0.00459264
H -1.07879   2.87551   -0.686981 -0.480556  -0.28151   -0.389584  
H  2.45868  -1.61047   -1.1829    0.227678  -0.0442243 -0.129796  
H  4.41778  -2.35568    0.216054  0.127495   0.268362  -0.1794    
36
Energy=-232.797815632 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0127409 -4.77939  -3.04308   -1.19726    -0.792499   -0.861295 
N -0.335497  -4.30081  -1.7392     0.586455   -0.622786    0.511864 
C -1.38521   -4.98971  -0.995478   1.2959     -0.186577    0.17404  
C  0.159482  -3.09008  -1.3028     0.418861    1.24767     0.587207 
C  0.0320783 -1.91974  -2.1077    -0.090542   -1.67761     1.60895  
C  0.347814  -0.716137 -1.55798    0.304975    1.13127     0.268293 
C  0.92014   -0.56499  -0.298018  -0.598972   -0.361528    0.951936 
C  1.0768     0.681907  0.493736  -0.556839    0.275472   -0.849208 
C  2.17374    1.41443   0.354252   0.434403   -0.169627    1.004    
C  2.46267    2.65511   1.03119   -0.656167    0.645958   -0.0597328
C  1.69034    3.16083   2.09689    0.853273    0.10156    -0.496388 
C  1.98958    4.4121    2.60602   -0.515467   -0.364756    0.945013 
C  3.04561    5.15149   2.08257   -0.643255   -0.686804    0.159652 
N  3.34444    6.43527   2.57359   -0.334674    1.56164     1.32913  
O  3.33024    6.64839   3.79156    0.00178088 -0.615203   -1.24591  
O  3.51651    7.31942   1.74987    0.279336   -0.324843    0.066357 
C  3.74488    4.6715    0.989275   1.02049     0.967364   -0.113626 
C  3.46262    3.45154   0.455135  -0.0718311  -0.664483   -0.351109 
C  1.18871   -1.7151    0.434703  -0.331389   -0.789698   -0.251479 
C  0.778201  -2.96075  -0.02798    0.215954    0.227027   -1.10583  
H -0.53152   -4.20812  -3.80102   -0.086919    0.0523485  -0.36411  
H -0.399647  -5.79849  -3.06906    0.22337     0.0801683  -0.272279 
H  1.04914   -4.84767  -3.42094   -0.138454    0.371877    1.08043  
H -1.15248   -6.05442  -0.76611    0.118784    0.583008   -0.16454  
H -1.53877   -4.45347  -0.0749366  0.110259    0.103345    0.460884 
H -2.31652   -4.96214  -1.50994   -0.814117   -0.0139442  -0.756982 
H -0.526863  -2.0144   -3.0007    -0.0461646   0.14376    -0.805307 
H  0.131558   0.170675 -2.11336   -0.0799487   0.482209   -0.299442 
H  0.243263   1.05152   1.12529    0.435004   -0.485821   -0.669401 
H  3.04167    1.01767  -0.130719   0.0371034  -0.205547   -0.731888 
H  0.909775   2.55548   2.5252    -0.0263358   0.100886    0.0244052
H  1.38976    4.75348   3.46389    0.502514    0.150993   -0.524902 
H  4.56296    5.31466   0.649163  -0.313664   -0.360831   -0.226562 
H  3.95994    3.06772  -0.445748  -0.0445519   0.312621    0.588394 
H  1.68596   -1.59702   1.38403   -0.0228982  -0.225668    0.137993 
H  1.0505    -3.8657    0.489763  -0.269005    0.00903944  0.251444 
36
Energy=-232.396410155 Properties=species:S:1:pos:R:3:forces:R:3
C -0.125755  -0.714195  -5.75173  -0.165617    1.52244   -0.642242  
N -0.705225  -0.861256  -4.45128  -0.214499   -1.40628   -0.0249024 
C -2.15753   -0.970749  -4.35631   0.617288   -0.313305   0.724947  
C  0.0536698 -0.716177  -3.30919   0.646438   -0.028215   1.08702   
C  0.861218   0.443134  -3.11516  -1.45973    -1.55277    0.00322405
C  1.42998    0.6415    -1.89544   0.417432    0.130823  -0.159111  
C  1.38712   -0.28717   -0.859269 -0.947454    1.86856    1.17393   
C  1.81215    0.354708   0.450217  1.78499    -1.95592   -1.52613   
C  1.35954    0.212428   1.68886  -0.36031    -0.786593  -0.648577  
C  2.07724    0.411059   2.92508   0.533354    0.752314   0.6691    
C  3.1046    -0.410613   3.43237  -0.47568     0.968146  -0.400274  
C  3.74793   -0.0354762  4.59849   0.663447   -0.726824  -0.257255  
C  3.39473    1.14185    5.25044  -0.684802   -0.841514  -0.0591608 
N  3.99392    1.47835    6.47907   0.957965    1.34785    0.882568  
O  3.44401    2.24911    7.27442   0.146754   -1.0194    -1.07699   
O  5.13323    1.06933    6.63562  -0.0926906  -0.247383   0.314931  
C  2.3353     1.8969     4.77909  -0.0744563   1.14281    0.842007  
C  1.67154    1.54448    3.64396  -0.494436   -0.16217   -0.302453  
C  0.728745  -1.4889    -1.09199  -0.391046    0.0871874  0.13165   
C  0.0295036 -1.69473   -2.27645   0.90926     0.660429  -0.529325  
H  0.88147   -0.290931  -5.69352  -0.0947594  -0.11562    0.23911   
H -0.755642   0.0514802 -6.22743   0.217379    0.0302562 -0.579205  
H -0.047236  -1.55044   -6.47013  -0.398259   -0.314025   0.842404  
H -2.52327   -1.6374    -3.54254   0.537125    0.436635  -0.428023  
H -2.53936    0.0233269 -4.19961  -0.451284    0.596133   0.360967  
H -2.58372   -1.30786   -5.27145  -0.0857085  -0.510592  -0.766203  
H  0.780193   1.20713   -3.84218   0.336684    0.545817  -0.5556    
H  1.92641    1.56909   -1.70897   0.232884    0.459958   0.0279738 
H  2.83808    0.739752   0.278615 -0.494454   -0.0748874  0.548646  
H  0.3314    -0.0203391  1.87504  -0.551744   -0.49334   -0.200949  
H  3.40156   -1.2914     2.88904  -0.00982389 -0.0358869  0.00771517
H  4.57125   -0.682224   4.93927  -0.49905     0.549477   0.140894  
H  2.1327     2.80955    5.34882  -0.250406   -0.319463  -0.2799    
H  0.79205    2.08988    3.27616   0.628544   -0.0537615  0.229504  
H  0.748956  -2.22874   -0.307994 -0.185794   -0.185218  -0.00248419
H -0.416123  -2.64942   -2.50256  -0.24754     0.0443359  0.212201  
36
Energy=-232.356674922 Properties=species:S:1:pos:R:3:forces:R:3
C  7.0953    0.519565  -0.558577   0.198904  -1.57642    -0.503353  
N  5.97647   1.07315    0.138949   0.849557   1.65736     0.76827   
C  6.29434   1.86872    1.32035   -0.754679   0.640863   -0.902946  
C  4.67485   0.71075   -0.136346  -0.900459  -0.389383   -0.293624  
C  4.29857  -0.66378   -0.189834   0.288709   2.01911     0.326097  
C  2.97562  -0.972483  -0.260975  -0.158664  -0.411189   -0.237589  
C  1.96624  -0.0276669 -0.42342   -1.61912   -0.760702    2.20166   
C  0.574358 -0.539922  -0.0512555  1.59784   -0.558163   -2.27165   
C -0.52968   0.186445   0.0619821 -0.650526   2.23874    -0.237632  
C -1.94873  -0.107123  -0.0883624  0.175799  -1.57931     0.753618  
C -2.98831   0.579717  -0.748269   0.916946  -0.586979    0.451268  
C -4.25108   0.0149382 -0.777695  -0.0555575  0.65987    -0.772232  
C -4.4854   -1.2182    -0.177398   0.217114   0.866937   -0.399578  
N -5.77177  -1.78695   -0.18395   -1.74048    0.125357   -0.305049  
O -6.5638   -1.52137   -1.09567    1.10059   -0.140776    0.707347  
O -6.0808   -2.46347    0.783851   0.12491   -0.171673   -0.207537  
C -3.47206  -1.8422     0.528589  -0.576778  -1.32591     0.420122  
C -2.22358  -1.30295    0.590229  -0.0492196 -0.213685    0.186539  
C  2.33788   1.30776   -0.524842   0.286832   0.295216    0.274391  
C  3.66235   1.68959   -0.339797   0.253949  -0.955027   -0.572248  
H  6.98495   0.610009  -1.64333   -0.186284   0.143456   -0.033616  
H  7.06224  -0.55629   -0.333283   0.566235  -0.243023   -0.263741  
H  8.12572   0.856436  -0.34337   -0.936279   0.358885    0.477941  
H  6.60066   2.91569    1.09581   -0.192043  -0.488724   -0.0664161 
H  5.42084   1.88134    1.94914   -0.451484   0.263816    0.227295  
H  7.06611   1.41932    1.89929    0.804856  -0.515724    0.253154  
H  5.04011  -1.37112    0.0721108  0.411886  -0.710941   -0.169769  
H  2.68539  -1.99686   -0.171178  -0.0775827 -0.51806     0.0599448 
H  0.500214 -1.6321    -0.229824  -0.111211   0.682377    0.0307572 
H -0.484973  1.20951    0.373825   0.817042   0.959138   -0.416225  
H -2.7796    1.50795   -1.25226   -0.0304488  0.0711852   0.00394626
H -5.02502   0.562656  -1.33742    0.212732  -0.54604     0.46939   
H -3.74296  -2.8108     0.961033   0.307619   0.362841    0.103215  
H -1.41473  -1.74362    1.18841   -0.610984  -0.00159952 -0.43167   
H  1.5588    2.0297    -0.709943   0.0856926  0.242608    0.0568876 
H  3.9761    2.70868   -0.495209  -0.115417   0.105563    0.313028  
36
Energy=-232.634649067 Properties=species:S:1:pos:R:3:forces:R:3
C  4.3891    -1.50828   -4.7208    0.931503   -0.249313   0.423362  
N  3.02016   -1.50794   -4.30873   0.129924   -0.205663  -1.19      
C  2.023     -1.68311   -5.35977   0.592579   -0.678063   0.0924746 
C  2.64647   -1.07501   -3.05403  -0.460242    0.527769   1.05638   
C  3.13863    0.158284  -2.53388  -1.1286     -1.74555   -0.782271  
C  2.59051    0.644375  -1.38766  -0.233983    0.51609    0.795046  
C  1.67039   -0.054075  -0.610832 -1.70017     0.627255  -0.10092   
C  0.763484   0.609562   0.405418  1.56995     0.44062   -0.0930972 
C  0.627521   0.0696881  1.60932  -1.38861    -1.05937   -0.425319  
C -0.0708869  0.535223   2.79927  -0.348108    1.75494   -0.0901555 
C -1.46043    0.6399     3.0141    1.09003    -0.208693   0.215292  
C -1.91577    1.28875    4.14816  -0.920288   -0.542621  -0.20326   
C -1.01456    1.81599    5.0678    0.0275501   0.241608  -0.864309  
N -1.46855    2.54751    6.18162  -0.284408   -0.150608   1.83729   
O -0.672189   2.99397    7.01562  -0.564047   -0.357441  -1.26399   
O -2.67871    2.58769    6.33571   0.0575851   0.371017  -0.0026762 
C  0.342929   1.76894    4.80386   0.647417    0.302051   1.27158   
C  0.820752   1.15257    3.68803   0.306172   -0.293956  -0.355057  
C  1.29805   -1.32514   -1.03216   0.253633   -0.303594  -0.611811  
C  1.73541   -1.8214    -2.25555   1.08401     0.45052    0.116942  
H  4.56447   -2.33454   -5.41619  -0.154687   -0.0504786  0.0219283 
H  4.99024   -1.72483   -3.82578   0.0189856   0.112434  -0.173299  
H  4.84482   -0.623598  -5.20165  -0.588218    0.199183   0.137423  
H  2.46122   -1.92291   -6.35519  -0.0268697   0.127623   0.93059   
H  1.37263   -2.48499   -5.05555  -0.38401    -0.605024  -0.0959711 
H  1.40024   -0.827644  -5.47424  -0.406511    1.01269   -0.12168   
H  3.72583    0.749478  -3.18543   0.713977    0.421635  -0.145158  
H  2.86522    1.62598   -1.06729   0.148114    0.524648   0.169073  
H  0.41224    1.64564    0.222602  0.462165   -0.76284   -0.00539825
H  0.827205  -0.969415   1.77149   0.905353   -0.563081  -0.209321  
H -2.14427    0.181969   2.31995  -0.0352489   0.0778297 -0.0570098 
H -3.00603    1.3135     4.29979   0.695129    0.251154   0.163708  
H  0.977609   2.20042    5.58461   0.00833108 -0.0397576 -0.499118  
H  1.88627    1.14795    3.42178  -0.53885    -0.0196223  0.361331  
H  0.631281  -1.88584   -0.396965 -0.13023    -0.191662  -0.187801  
H  1.52034   -2.83361   -2.55608  -0.349331    0.0682667 -0.114794  
36
Energy=-232.528150107 Properties=species:S:1:pos:R:3:forces:R:3
C  2.46887  -5.52461  -1.47916   -0.123837  -1.57057    -0.0177601 
N  2.28883  -4.73367  -0.299652   0.0471414  0.934003    0.255992  
C  1.96427  -5.37788   0.969314  -0.40029    0.0303769  -0.917712  
C  2.17048  -3.36479  -0.415818  -0.160377   1.36812     0.0687941 
C  1.25755  -2.79044  -1.3488     1.06952   -0.693319    1.66674   
C  1.02452  -1.45154  -1.289      0.0231429  0.0432143  -0.498413  
C  1.72513  -0.578424 -0.461513  -2.12461    0.426061    0.652724  
C  1.02676   0.765374 -0.411343   2.8252    -0.417192   -1.47156   
C  0.709953  1.57841   0.587627   0.412366  -0.502551    0.151849  
C  0.49699   3.00052   0.5035    -0.405861   0.568723   -0.240382  
C  1.40166   3.91422  -0.0750011 -0.978422  -0.352699    0.0693635 
C  1.05425   5.25207  -0.137509   0.906589   0.0753243  -0.540907  
C -0.175064  5.68417   0.350296   0.509405  -0.390442    0.381107  
N -0.511756  7.05094   0.364299  -0.780471   1.27151    -1.14292   
O -1.69371   7.40555   0.443779   1.1133    -0.716038    0.314163  
O  0.400955  7.83465   0.157939  -0.0516351  0.0666574   0.284874  
C -1.01805   4.78615   0.980843  -1.24049    0.598691    0.181429  
C -0.696395  3.46657   1.07329    0.117413  -0.552363    0.356353  
C  2.72499  -1.11012   0.344304  -0.230175  -0.0528594   0.343925  
C  2.92404  -2.48498   0.410496  -0.305077  -0.0332132  -1.18834   
H  1.60914  -6.19257  -1.58747   -0.186764  -0.246181   -0.212939  
H  3.33439  -6.16759  -1.26291    0.0711383 -0.112703   -0.319263  
H  2.63398  -5.09976  -2.48603   -0.0926896  0.676628    1.04825   
H  0.990496 -5.06672   1.4113     0.464816  -0.00917366 -0.543257  
H  1.94446  -6.43655   0.776058  -0.237897  -0.480351   -0.0175913 
H  2.71959  -5.22783   1.70398    0.727494   0.404136    0.624264  
H  0.629251 -3.45986  -1.87411   -0.317907  -0.322205   -0.712313  
H  0.248444 -1.04122  -1.89809   -0.376867   0.151289   -0.326081  
H  1.09998   1.16301  -1.44419   -0.316879   0.243615    0.640492  
H  0.495473  1.19308   1.56304    0.243563  -0.40026     0.471036  
H  2.32664   3.55705  -0.494562   0.026504  -0.00260602  0.00928626
H  1.76987   5.92635  -0.632988  -0.612465  -0.103149    0.428804  
H -1.96593   5.21123   1.32638    0.297002  -0.370009    0.108338  
H -1.31609   2.74044   1.61638    0.11737    0.506456   -0.404159  
H  3.30462  -0.422631  0.939125   0.126804  -0.0985089   0.204036  
H  3.74603  -2.90352   0.967531  -0.156046   0.0615755   0.291769  
36
Energy=-233.358140741 Properties=species:S:1:pos:R:3:forces:R:3
C  6.15426   2.09343    1.98412   0.934721   0.715141  -0.392908 
N  5.35873   1.0341     2.50641   1.30788   -0.246355   1.36751  
C  5.394     1.13934    3.94543  -0.849829  -1.58015    0.707847 
C  4.22834   0.654488   1.8263   -1.38304   -0.47903   -0.614922 
C  3.33041   1.58991    1.2716    0.141754  -0.465675   0.243895 
C  2.20639   1.16859    0.596689  0.125544  -0.35783    0.213681 
C  1.8747   -0.194228   0.405513  0.303512   0.864324   0.291773 
C  0.720556 -0.65237   -0.329909  0.375845   0.81735    0.213097 
C -0.183188  0.126955  -0.956842  0.344026  -0.0768662 -0.278783 
C -1.30067  -0.375164  -1.71969  -0.482303  -0.348334   0.250665 
C -1.7002   -1.73284   -1.69944   0.753983  -0.179574   0.518218 
C -2.82902  -2.17681   -2.31275  -1.07674    0.061088  -0.803115 
C -3.66587  -1.25804   -2.99816   0.57654   -0.466625   0.763727 
N -4.89216  -1.69369   -3.58402   0.336721   1.26374    0.182636 
O -5.12837  -2.86393   -3.58737  -0.298771  -1.53542   -0.0589485
O -5.63244  -0.836809  -4.02373  -0.134404   0.17003   -0.15904  
C -3.31655   0.0790897 -3.00768   0.535557   0.174777   0.0738412
C -2.13971   0.500355  -2.41367   0.100649   0.0294895 -0.219648 
C  2.76836  -1.11407    0.971275 -0.0347698 -0.123989  -0.519895 
C  3.91294  -0.711993   1.6147    0.644667   0.294565   0.386205 
H  6.94425   1.64535    1.38197   0.414774   0.132804   0.0304647
H  6.59169   2.80255    2.73107  -0.308117  -0.888987  -0.352438 
H  5.57837   2.69442    1.32961  -0.527366   0.815424  -0.892219 
H  4.69459   0.422385   4.40957   0.283077  -0.102301  -0.238367 
H  6.38717   0.963097   4.39791  -0.337488   0.112548  -0.560487 
H  5.01114   2.09572    4.23502  -0.0267153  0.940401   0.414506 
H  3.4816    2.65718    1.42837  -0.0105877 -0.304062  -0.10105  
H  1.5741    1.96211    0.2782   -0.587441   0.190434  -0.425926 
H  0.662938 -1.7087    -0.36435  -0.25108   -0.795956  -0.0776596
H -0.021604  1.20386   -0.938372 -0.285032  -0.255795  -0.0841504
H -1.0992   -2.47128   -1.16615  -0.149485   0.319453  -0.134501 
H -3.14334  -3.2217    -2.29195   0.210534   0.340841   0.0197219
H -3.95288   0.797402  -3.47403  -0.28882    0.212523  -0.309348 
H -1.81586   1.52147   -2.53636  -0.181295   0.171234   0.168649 
H  2.60003  -2.17603    0.799353  0.0213131  0.207597   0.143064 
H  4.62319  -1.48485    1.91184  -0.197817   0.373187   0.233908 
36
Energy=-232.636214019 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78433   1.47475   -0.41383    0.332605  -0.259399    1.17678  
N  5.6023    1.9427    -1.05577    0.748053   1.32429    -0.391905 
C  5.91011   2.34601   -2.4083     0.462713  -0.0311045  -0.584617 
C  4.40684   1.32655   -0.780731  -1.66224   -0.894168    0.39757  
C  4.27792  -0.0762016 -0.712588   0.0793403  0.656564   -0.160071 
C  3.06026  -0.65623   -0.434545  -0.0976593  0.607443   -0.146841 
C  1.87802   0.0848791 -0.195975   1.21573   -1.03171    -0.712412 
C  0.681235 -0.704007   0.0799917 -1.28702    1.97567     0.418139 
C -0.444068 -0.0366661  0.404795  -0.420209   0.911374    1.14241  
C -1.78866  -0.394211   0.951889   0.254133  -2.19843    -1.47855  
C -2.77612  -0.611121  -0.0386626  0.423604   0.580263   -0.422912 
C -3.91113  -1.32086    0.196942  -1.22052   -0.587051    0.855138 
C -4.13291  -1.88936    1.47829    0.592236   0.358666   -0.976243 
N -5.28248  -2.69925    1.72204    0.909285  -0.116734    0.793189 
O -6.11417  -2.76513    0.868101  -1.04163   -0.029353   -1.01145  
O -5.32932  -3.29222    2.78119   -0.0398406 -0.0126145   0.174238 
C -3.1707   -1.71989    2.45575    0.101596   0.590709   -0.044508 
C -2.04401  -0.956261   2.2053     0.351821   0.5159     -0.0580683
C  2.01626   1.47736   -0.277931  -0.520872  -0.394103    0.593893 
C  3.23018   2.07316   -0.516971   0.809184   0.172577   -0.117396 
H  6.49974   1.06337    0.55427    0.190946   0.217459    0.257429 
H  7.61815   2.21095   -0.291733  -1.0575    -0.0667066  -0.0497672
H  7.19483   0.675342  -0.973866   0.831696  -1.21671    -0.640848 
H  6.9744    2.13627   -2.6131    -0.365525  -0.188892   -0.0361662
H  5.32454   1.87378   -3.21843   -0.0251468  0.128025    0.578759 
H  5.84288   3.41245   -2.46566   -0.396028   0.845332   -0.349676 
H  5.12656  -0.7184    -0.944738  -0.164544   0.238029    0.173008 
H  3.07252  -1.71897   -0.471075  -0.445938  -0.667645    0.200714 
H  0.69977  -1.75968    0.0054521  0.219715  -0.649501    0.112114 
H -0.40763   1.05178    0.393362   0.280586   0.00266713 -0.122156 
H -2.63791  -0.211306  -1.04462    0.173785  -0.0986107   0.319182 
H -4.67024  -1.49614   -0.567288   0.302251   0.120108    0.203233 
H -3.28995  -2.17739    3.41223   -0.163072  -0.151063    0.402055 
H -1.36497  -0.726961   3.01086    0.21625   -0.313946    0.0394225
H  1.15597   2.10048   -0.0385956  0.282039  -0.0109321  -0.205781 
H  3.28412   3.15968   -0.435576   0.130171  -0.326409   -0.327912 
36
Energy=-233.302077275 Properties=species:S:1:pos:R:3:forces:R:3
C  5.52306   3.91215    0.0207908  0.0929429  0.0775341 -1.28953   
N  5.04829   2.95757    0.965098   1.71084    0.17996    0.828624  
C  5.24555   3.47467    2.29933    0.709156   0.0664958  0.267414  
C  3.92233   2.23111    0.666941  -1.55164   -0.984433  -0.315143  
C  2.77121   2.81909    0.102853   0.460013  -0.18819    0.374166  
C  1.66083   2.05569   -0.181233   0.495816  -0.204036   0.332723  
C  1.58909   0.662061   0.0564672 -0.41078    1.72261   -0.344203  
C  0.333633  0.0214357 -0.323456   1.80883   -1.05933    0.960924  
C  0.189874 -1.2888    -0.0410135 -0.673695   0.584856  -0.361971  
C -1.00727  -2.01152   -0.407005  -0.124031  -0.833354  -0.189544  
C -1.84758  -1.73321   -1.51143    0.714017   0.955081   0.00892983
C -2.88018  -2.54018   -1.87201   -0.910652  -1.088      0.12689   
C -3.13954  -3.72423   -1.13377    0.646192   0.634631  -0.548429  
N -4.15771  -4.63913   -1.53833    0.0668525  1.33064   -0.66836   
O -4.38407  -5.5869    -0.848569  -0.153962  -1.18042    0.82362   
O -4.75965  -4.36488   -2.55717   -0.166284  -0.039301  -0.304234  
C -2.3156   -4.03717   -0.069243   0.26408    0.393675   0.320179  
C -1.29785  -3.17759    0.305714  -0.272371  -0.0909641  0.102571  
C  2.73475   0.091357   0.627962  -0.426314  -0.464514  -0.54257   
C  3.86362   0.83058    0.882768   0.537363   0.541116   0.0877574 
H  5.1227    3.64415   -0.956619   0.343196  -0.0372071 -0.235226  
H  6.631     4.05641   -0.0408905 -0.712128  -0.704015   0.249523  
H  5.12823   4.86536    0.258911  -0.451965   1.49121    0.147084  
H  6.22429   3.98361    2.34026   -0.343257  -0.0568838 -0.195156  
H  4.4902    4.19386    2.66597   -0.0300095 -0.27606   -0.296424  
H  5.35218   2.65767    2.98215   -0.355293  -0.550626   0.60326   
H  2.72391   3.89612   -0.0529746  0.130714  -0.301452  -0.0367197 
H  0.834642  2.61803   -0.54467   -0.729474  -0.0828119 -0.360101  
H -0.43409   0.57582   -0.796329  -0.288554   0.477788  -0.280881  
H  0.991746 -1.77825    0.509993  -0.611503  -0.165839  -0.207723  
H -1.67226  -0.845332  -2.12121    0.0959233 -0.234121   0.237153  
H -3.52461  -2.3319    -2.72779    0.273851   0.0252948  0.306474  
H -2.45866  -4.94536    0.472121  -0.20683   -0.376334   0.226744  
H -0.744431 -3.36877    1.21113    0.173323  -0.237498  -0.07332   
H  2.7619   -0.98762    0.771897   0.140505   0.299284   0.0943107 
H  4.75714   0.293377   1.20384   -0.244875   0.375228   0.151181  
36
Energy=-233.007737058 Properties=species:S:1:pos:R:3:forces:R:3
C  4.05961   4.73468    1.49225   -0.445804   0.582312    0.877658 
N  4.60431   3.46331    1.15245    1.10858    0.793354    0.433522 
C  5.69258   3.16711    2.05464    0.716093   0.16523    -0.204914 
C  3.73461   2.47522    0.762921  -1.20233   -1.59404    -0.506573 
C  2.50892   2.24481    1.42138    0.602568  -0.088189   -0.255391 
C  1.66375   1.24244    1.00022    0.311407  -0.214349   -0.359732 
C  1.94468   0.392992  -0.0967609  0.234611   1.02834     0.685917 
C  1.06379  -0.652214  -0.560268  -0.469301   0.755439    0.802533 
C -0.230116 -0.806362  -0.215038   2.12844   -0.735251    0.281452 
C -0.910965 -2.01682   -0.693218  -1.88268    0.0875704   0.0808822
C -0.878902 -3.36297   -0.257105   1.26002    0.977937    0.660475 
C -1.7843   -4.2906    -0.666048  -1.19714   -0.579584   -1.03019  
C -2.8228   -3.91565   -1.55777    0.661889   0.234609    1.02675  
N -3.84171  -4.8428    -1.93141    1.1909    -0.667653    0.209811 
O -4.88334  -4.42196   -2.33536   -1.12773    0.587141   -0.404827 
O -3.55912  -6.02078   -1.84149   -0.0134976 -0.24228     0.122855 
C -2.89695  -2.60037   -1.97557    0.321794   0.179746   -0.0996268
C -1.93793  -1.68424   -1.58028   -0.104581  -0.417594   -0.351327 
C  3.17074   0.624083  -0.735665  -0.466735  -0.0224894  -0.328312 
C  4.00787   1.64298   -0.352529   0.445492   0.70541     0.347339 
H  4.90137   5.36751    1.77228   -0.203188   0.134298    0.217323 
H  3.27545   4.75787    2.29018    0.629162  -0.134373   -0.107846 
H  3.61158   5.18404    0.644582  -0.565534   0.373331   -1.0728   
H  6.48538   3.9224     1.91449   -0.30465   -0.00748088  0.0781829
H  5.44176   3.15583    3.13128   -0.217258  -0.119532   -0.330547 
H  6.15911   2.24845    1.76566    0.0519028 -0.827315    0.0194929
H  2.24759   2.81454    2.31223    0.06443   -0.104652   -0.33179  
H  0.801038  1.12348    1.61053   -0.707087  -0.350524    0.0635849
H  1.53031  -1.28758   -1.26668    0.162419  -0.761588   -0.475049 
H -0.663185 -0.0729835  0.463767  -0.323625  -0.566219   -0.325093 
H -0.111377 -3.69141    0.445692  -0.136663   0.285798   -0.142135 
H -1.7664   -5.32718   -0.325152   0.105861   0.391784   -0.0805087
H -3.69556  -2.28137   -2.60709   -0.353421   0.0107575  -0.354339 
H -1.93403  -0.696124  -2.01181   -0.24974    0.127131    0.145403 
H  3.41035   0.0454286 -1.62639    0.0301252  0.067114    0.240361 
H  4.87855   1.84351   -0.978444  -0.0547183 -0.0541925   0.467463 
36
Energy=-232.468444 Properties=species:S:1:pos:R:3:forces:R:3
C  6.28969   2.47985    0.338702   0.172665   0.370132   1.4072    
N  5.89435   1.45939   -0.572959   1.52756    0.806933  -0.155652  
C  7.01164   0.562921  -0.751056   0.0103183 -0.891592  -1.52618   
C  4.60162   1.00348   -0.499354  -1.7039    -0.830428  -0.0414035 
C  3.96174   0.741367   0.729805   0.30574   -0.0658602 -0.657036  
C  2.6632    0.283942   0.761334  -0.230525   0.0319851 -0.532116  
C  1.88772   0.0529571 -0.40018    1.1884     0.509188   0.353754  
C  0.539461 -0.467069  -0.365189  -0.335875   0.905811   0.643713  
C -0.441618  0.0127884  0.424981   0.0704539 -1.83955    1.62485   
C -1.71411  -0.772288   0.682231  -0.104337   2.09654   -1.22944   
C -2.582    -0.712756   1.79872    1.46961    0.562983   0.37995   
C -3.90655  -1.0068     1.71748   -1.32051   -0.8825    -0.706862  
C -4.46983  -1.37957    0.469287   0.758672   0.608038   0.770993  
N -5.87036  -1.62388    0.343883   0.231203   0.8659    -0.721814  
O -6.39857  -2.29256    1.18003   -0.534362  -0.77218    1.07027   
O -6.44391  -1.1088    -0.594904   0.103549  -0.0655395 -0.235087  
C -3.65202  -1.41581   -0.644216   0.412007  -0.243491   0.0767922 
C -2.29786  -1.15496   -0.528116  -0.354934  -0.68418    0.0561655 
C  2.53828   0.305866  -1.61577   -0.488956   0.123945   0.0631147 
C  3.81945   0.797762  -1.66443    0.815821   0.343387   0.109565  
H  7.37903   2.46576    0.362761  -0.201667   0.364771   0.491531  
H  5.87873   2.42965    1.37829    0.358899  -0.254572  -0.524037  
H  6.00709   3.4315    -0.0296963 -0.504564   1.16135   -0.485795  
H  7.09535   0.269182  -1.81188    0.0251785  0.208369   0.0365513 
H  7.99101   0.979074  -0.451287  -0.760997  -0.24212   -0.168253  
H  6.82171  -0.359713  -0.243331   0.155604  -0.783284   0.719935  
H  4.51021   0.834774   1.66626   -0.182532   0.0257728 -0.290579  
H  2.30938   0.0630571  1.73956   -0.716847  -0.202638   0.419289  
H  0.353885 -1.21686   -1.08888   -0.182228  -0.75867   -0.376143  
H -0.193773  0.833038   1.09724   -0.235978  -0.26781   -0.00426072
H -2.19745  -0.409881   2.77406    0.0567475  0.031966  -0.334818  
H -4.57933  -0.954062   2.57516    0.35841   -0.0306674 -0.212184  
H -4.05964  -1.64568   -1.60305   -0.26302   -0.168655  -0.372387  
H -1.65014  -1.30928   -1.3762    -0.237862   0.296597  -0.183769  
H  1.97018   0.209464  -2.53968    0.174142  -0.0704559  0.175463  
H  4.2101    1.09342   -2.63913    0.164111  -0.259467   0.358676  
36
Energy=-232.233150958 Properties=species:S:1:pos:R:3:forces:R:3
C  5.28254  -3.01709   -2.51548    1.24675   -0.00184436  0.227747  
N  3.97206  -2.67551   -2.95571    0.828783  -1.36403    -1.27179   
C  3.49091  -3.77475   -3.75858   -0.821086   0.37065    -1.38231   
C  3.14181  -1.99514   -2.10002   -1.26495    0.850741    1.22418   
C  3.03214  -2.3239    -0.732951  -0.0769487  0.122738   -0.699091  
C  2.18676  -1.61715    0.0930493 -0.346542   0.202949   -0.527833  
C  1.38922  -0.533768  -0.34747    0.490524  -1.73254    -0.398038  
C  0.486856  0.0786725  0.617981   0.433826   1.66507    -1.16093   
C  0.464249  1.42261    0.720238   0.924996  -1.04198     1.80803   
C -0.245052  2.03342    1.89157   -0.756179   1.37543    -1.34734   
C  0.18792   2.91502    2.91071    1.30479   -0.86523    -0.953594  
C -0.667032  3.70544    3.61198   -1.68547    0.517588    0.523047  
C -2.0556    3.67314    3.32032    1.56621   -0.169977   -0.447044  
N -2.95395   4.5609     3.98509   -0.639318  -0.783006    0.672988  
O -2.95131   5.71455    3.67789    0.229864   1.10517    -0.346152  
O -3.68796   4.06804    4.8181     0.0631735 -0.0893562  -0.0541785 
C -2.50276   2.84447    2.3087     0.0560487 -0.323917    0.356833  
C -1.61904   2.01669    1.63857   -0.209174  -0.158108    0.607578  
C  1.49809  -0.224082  -1.71022   -0.0384397  0.722128    0.765681  
C  2.36366  -0.893886  -2.5396     0.793978  -0.566968   -0.398711  
H  5.97733  -2.32335   -2.98818    0.425357  -0.143495   -0.193253  
H  5.6084   -4.07274   -2.69315   -0.330267   0.875826   -0.096239  
H  5.36939  -2.86807   -1.47075    0.306441   0.259849    1.27244   
H  3.39162  -3.44822   -4.80842    0.224828  -0.0920555  -0.00986575
H  4.13565  -4.67281   -3.75763   -0.425755   0.545294    0.215914  
H  2.49111  -4.02703   -3.47245   -0.707881  -0.476923    0.361542  
H  3.56564  -3.18363   -0.329541  -0.0824718  0.28081    -0.110368  
H  2.14159  -1.99505    1.08606   -0.292      0.190816    0.772883  
H -0.184477 -0.531819   1.16292   -0.107609  -0.507167    0.661259  
H  1.13555   1.99004    0.0771526 -0.235405   0.157395    0.518333  
H  1.24906   2.98932    3.15434   -0.224791  -0.108303   -0.227693  
H -0.334789  4.3917     4.3928     0.0539603 -0.335448   -0.280638  
H -3.53443   2.83699    2.03675   -0.485118  -0.0126686  -0.0265091 
H -1.99664   1.28592    0.941428  -0.097634   0.248915   -0.261871  
H  0.958706  0.641491  -2.09166   -0.0178286 -0.278548    0.0212512 
H  2.48949  -0.511156  -3.55338   -0.104664  -0.439802    0.183756  
36
Energy=-233.16650308 Properties=species:S:1:pos:R:3:forces:R:3
C  3.08855    5.33222   0.789732  0.467333    0.444745  -1.34592   
N  1.88362    4.78028   1.31164  -0.225421    0.60168    0.782149  
C  0.832394   5.77016   1.29604  -0.949401   -0.288462  -0.469273  
C  1.61403    3.46322   1.03396  -0.553497   -1.79553   -0.248389  
C  1.81352    2.90466  -0.245567 -0.261201    0.160605   0.56203   
C  1.53016    1.5783   -0.484122 -0.0944639  -0.112845   0.460699  
C  1.03725    0.694336  0.505568  0.202273    1.0875    -0.534617  
C  0.71724   -0.692287  0.258339  0.750939    0.386081  -0.418592  
C  1.38981   -1.50564  -0.580264 -0.307653    0.342802   0.564309  
C  1.07458   -2.90721  -0.725624 -0.279018   -0.501961  -0.557544  
C -0.16791   -3.49525  -0.388341 -0.0975448   1.0499     0.393449  
C -0.466842  -4.79233  -0.663491  0.234658   -1.43473   -0.609712  
C  0.485287  -5.60877  -1.32766  -0.507267    1.08436    0.198231  
N  0.176457  -6.95032  -1.70464  -1.12291     0.539862  -0.0904332 
O  0.942419  -7.81468  -1.4022    1.06737    -0.846069   0.197596  
O -0.877341  -7.12991  -2.28158  -0.146309    0.0794197 -0.0271787 
C  1.69523   -5.05214  -1.69676   0.133514    0.224909   0.411031  
C  1.99369   -3.74171  -1.3667    0.0711356  -0.0379333  0.17453   
C  0.832091   1.2638    1.76987   0.180872   -0.461648   0.00093659
C  1.14462    2.5745    2.03465   0.25625     0.768433   0.0429627 
H  2.90072    6.39546   0.642411  0.465636   -0.0276592 -0.443216  
H  3.50293    4.87896  -0.145675 -0.583685    0.315752   0.467684  
H  3.86494    5.25812   1.50593   0.924499   -0.228759   0.94682   
H  0.472309   5.93348   0.265364 -0.237429   -0.187807  -0.0657668 
H -0.0549769  5.55625   1.91976   0.670727   -0.207651  -0.134785  
H  1.26783    6.70913   1.56776  -0.0263471   0.504646   0.700626  
H  2.13142    3.53312  -1.07652  -0.044934   -0.191957   0.270297  
H  1.66064    1.28704  -1.49854  -0.0036438  -0.659287  -0.498845  
H -0.0712424 -1.05028   0.867013 -0.539976   -0.475452   0.446712  
H  2.23513   -1.08502  -1.1231   -0.183344   -0.365018   0.06577   
H -0.938593  -2.89957   0.10371   0.304516   -0.0800749 -0.170285  
H -1.42697   -5.24586  -0.411514  0.306708    0.27175   -0.0181567 
H  2.40916   -5.62992  -2.23975   0.30696    -0.343745  -0.146399  
H  2.98525   -3.35858  -1.5473    0.00909481  0.0349    -0.314918  
H  0.517332   0.616617  2.58701  -0.0342585   0.178801  -0.177526  
H  1.08196    2.90908   3.07108  -0.154185    0.170445  -0.414278  
36
Energy=-232.847649597 Properties=species:S:1:pos:R:3:forces:R:3
C -3.84918   2.34665   -1.60245   -0.605889   -1.33065      0.427697 
N -2.52613   2.86595   -1.50702   -0.434152    1.14891     -1.41715  
C -2.57367   4.25723   -1.12186   -0.209242    0.420185    -0.523106 
C -1.54508   2.04356   -1.01138    1.46833    -1.12373      0.792196 
C -1.73994   1.23741    0.129286   0.181482    0.500433    -0.432471 
C -0.729878  0.425897   0.595829   0.146066    0.388575    -0.463814 
C  0.543398  0.333148  -0.0157315 -1.39917     0.0489566    0.980379 
C  1.47528  -0.601595   0.607553   1.68747     0.895019    -1.31038  
C  2.75746  -0.580548   0.191945   0.644866    0.406823    -1.03021  
C  3.95344  -1.38848    0.476508  -0.789889   -1.09166      1.99331  
C  4.32148  -1.42171    1.8428    -0.415186    0.484877     0.116965 
C  5.20286  -2.32609    2.34555    1.16122    -1.15946      0.0644715
C  5.78271  -3.29638    1.48733   -0.896       0.617619     0.372836 
N  6.64377  -4.31471    1.99621   -0.53037     0.794858     1.03632  
O  7.36618  -4.88491    1.23578    0.687272   -0.699998    -0.992195 
O  6.60879  -4.50829    3.19492   -0.0140366  -0.0880573    0.223403 
C  5.41769  -3.30714    0.154417   0.0174708   0.617174    -0.119542 
C  4.55207  -2.34875   -0.343033  -0.171885    0.719758    -0.292338 
C  0.728857  1.14762   -1.14138    0.392525   -0.800001     0.0776077
C -0.279392  1.93414   -1.64192   -0.710575    0.388985    -0.131045 
H -4.13534   2.01308   -0.605314  -0.651631   -0.480865     0.0736871
H -4.04076   1.53752   -2.35128    0.752789    0.396622     0.617743 
H -4.51126   3.13152   -1.86098   -0.65801     0.778044    -0.354434 
H -3.27216   4.78661   -1.79306    0.0797799  -0.242649     0.229171 
H -2.89689   4.46766   -0.0857806  0.182325   -0.306027    -0.124406 
H -1.62759   4.71508   -1.32292    0.790297    0.19182      0.261981 
H -2.67003   1.29774    0.693006   0.244484   -0.0798719   -0.222194 
H -0.971716 -0.0863786  1.49583    0.253464   -0.614571     0.488211 
H  1.14533  -1.26966    1.35933   -0.369211   -0.434713     0.36915  
H  3.0415    0.180668  -0.53334   -0.334682   -0.000397882 -0.181934 
H  3.8843   -0.708759   2.54385    0.00723572 -0.147053    -0.355743 
H  5.48226  -2.35877    3.40002   -0.119044    0.0952112   -0.349022 
H  5.80147  -4.05578   -0.501791   0.25895    -0.297662    -0.236443 
H  4.3742   -2.29009   -1.40488   -0.245941   -0.275095    -0.0869201
H  1.66501   1.06884   -1.69189   -0.246862    0.150053     0.0713018
H -0.102315  2.43701   -2.59367   -0.154252    0.128544     0.426917 
36
Energy=-232.709485746 Properties=species:S:1:pos:R:3:forces:R:3
C -2.8727    3.96663   1.03835   -1.19998    -0.248205   -0.200042  
N -1.86354   3.41021   1.87541    0.124949    0.566611    0.696932  
C -2.32829   3.34037   3.24109   -0.337867   -0.800063    0.401738  
C -1.08303   2.40743   1.35613    1.14601    -1.50323    -0.660524  
C -1.61921   1.35458   0.586063   0.270114    0.426078    0.420093  
C -0.802345  0.366506  0.0831861  0.282795    0.308651    0.493161  
C  0.598108  0.331759  0.286567  -1.74109    -0.423504    0.369709  
C  1.30344  -0.805981 -0.294184   1.40178     1.59019     0.940565  
C  2.63565  -0.693991 -0.466893  -0.752237   -0.0872188  -2.13046   
C  3.32355  -1.68936  -1.35297    1.39323     0.0918752   1.56823   
C  4.12779  -1.53684  -2.50764   -0.873806    1.40154     0.348737  
C  5.01974  -2.47908  -2.91271    0.589058   -1.46232    -0.00431973
C  5.17918  -3.66919  -2.15611   -0.129553    1.18382    -0.304122  
N  6.16509  -4.6329   -2.52498   -0.684894   -0.2505      1.02027   
O  6.93866  -4.34548  -3.38768    0.896133    0.329554   -1.13735   
O  6.16626  -5.68409  -1.91621   -0.0343353  -0.1739      0.0639279 
C  4.42923  -3.83099  -1.00658   -0.564852    0.00225228 -0.0911753 
C  3.49603  -2.87761  -0.638502  -0.0976437  -0.654806   -0.461172  
C  1.11751   1.37682   1.06303    0.456918   -0.2983     -0.754323  
C  0.323113  2.39008   1.5405    -0.59658     0.535253    0.138518  
H -3.51146   4.56864   1.68412   -0.286599   -0.061511   -0.264934  
H -3.49157   3.25449   0.43668    0.210871    0.227474    0.653782  
H -2.44283   4.63006   0.33387    0.670272    0.701073   -0.840623  
H -3.33715   2.89332   3.27238    0.108141   -0.344368    0.0606883 
H -1.70039   2.77466   3.95378    0.00477024  0.351268   -0.690953  
H -2.48063   4.34236   3.58447    0.277948    0.719764    0.49612   
H -2.69522   1.27542   0.436282   0.332363    0.0863906  -0.0157191 
H -1.32633  -0.405355 -0.42728    0.118279   -0.659331   -0.490927  
H  0.785295 -1.69843  -0.529585  -0.522334   -0.326468   -0.435033  
H  3.11258   0.227911 -0.137041   0.214223   -0.453654   -0.522227  
H  4.05489  -0.628518 -3.10809   -0.0833789  -0.133069    0.301442  
H  5.64656  -2.3604   -3.79817   -0.312271    0.0486492   0.273337  
H  4.56461  -4.69375  -0.393659   0.106148   -0.446578    0.16129   
H  2.83043  -3.07328   0.186898   0.257611    0.0393847   0.270941  
H  2.19631   1.43866   1.19721   -0.281374    0.0117869   0.197565  
H  0.817338  3.2346    2.02277   -0.362819   -0.294584    0.126867  
36
Energy=-232.351126358 Properties=species:S:1:pos:R:3:forces:R:3
C -2.57302   -3.3965    2.3932     0.373597   0.702199   1.24786   
N -2.05081   -3.46858   1.06989   -0.63744   -1.706      0.0614747 
C -3.08693   -3.93841   0.180399   0.202636  -0.934955  -0.329469  
C -1.16342   -2.50176   0.667114   1.32164    1.49217   -0.659844  
C -1.36553   -1.13194   0.934884   0.10654   -0.734499  -0.358407  
C -0.451545  -0.192214  0.51299    0.537181  -0.291153  -0.357738  
C  0.730561  -0.515059 -0.195697  -1.62037   -1.00585    0.51255   
C  1.62834    0.510516 -0.686964   0.954725   0.163316   1.43914   
C  2.50022    1.15362   0.115157  -2.34381    0.494095  -1.23764   
C  3.25645    2.28196  -0.479138   1.76524    0.145867   1.00346   
C  3.07632    3.68558  -0.45192   -1.42498   -1.078      0.572271  
C  4.06748    4.56078  -0.766721   1.65659    0.423581  -0.807353  
C  5.34972    4.07198  -1.12891   -1.34712   -0.196128   0.873348  
N  6.42905    4.9738   -1.37178   -0.308724   0.343824  -1.16089   
O  7.30011    5.06164  -0.560113   0.744037  -0.0878461  0.889236  
O  6.39756    5.5832   -2.42213   -0.157195   0.0627608  0.0336586 
C  5.56303    2.70651  -1.13373   -0.166285   0.062967  -0.208839  
C  4.52626    1.83411  -0.852175   0.0209472  0.339783  -0.482801  
C  0.914476  -1.87813  -0.465964   0.513341   0.548538   0.180662  
C  0.0325134 -2.83165  -0.0202361 -0.739762  -0.539273   0.501826  
H -2.69119   -2.34168   2.63986    0.0173838  0.058673   0.730485  
H -2.00907   -3.92289   3.20377    0.139552   0.441337  -0.821486  
H -3.54311   -3.82077   2.40447   -0.979689  -0.495211   0.128494  
H -3.17369   -5.0345    0.278853  -0.103148   0.158599   0.213805  
H -4.09414   -3.51637   0.352512   0.430763   0.193226  -0.0619679 
H -2.78578   -3.79494  -0.836378   0.0910592  0.415645  -0.678369  
H -2.28058   -0.79572   1.42083    0.307495  -0.0677877 -0.103429  
H -0.741116   0.810432  0.71733    0.320471   0.803647  -0.00416752
H  1.62896    0.652411 -1.73588   -0.0209526  0.353219  -0.798246  
H  2.48931    0.905671  1.17561    0.298168   0.479864  -0.294032  
H  2.11359    4.10723  -0.158245   0.190919  -0.283081   0.00195426
H  3.9334     5.6435   -0.738913  -0.140812  -0.418026  -0.00604078
H  6.53037    2.31454  -1.35507    0.443816  -0.113193  -0.177658  
H  4.67115    0.773578 -0.98211    0.199865  -0.0514258  0.258506  
H  1.83796   -2.19255  -0.949666  -0.252817   0.0673014 -0.0129343 
H  0.309786  -3.87812  -0.154659  -0.392868   0.251819  -0.0874266 
36
Energy=-234.063437337 Properties=species:S:1:pos:R:3:forces:R:3
C  5.26184  -3.963     0.350796   0.177122    0.162132   0.0642294 
N  4.34688  -3.66709  -0.732117   0.371827   -0.948674   0.0766921 
C  4.17476  -4.75773  -1.67165   -0.400466   -0.0866056 -0.0207266 
C  3.40922  -2.70064  -0.579253  -0.932181    0.325801  -0.24143   
C  3.66202  -1.53843   0.16609    0.319914   -0.156086  -0.253881  
C  2.72636  -0.545397  0.273519   0.0146492  -0.136708   0.22365   
C  1.46372  -0.655818 -0.303882  -0.200087    0.055955  -0.430945  
C  0.452026  0.355965 -0.180255  -0.364412    0.101456  -0.182204  
C  0.541348  1.54795   0.433665  -0.331377    0.426954  -0.0592359 
C -0.49825   2.55765   0.560126   0.84458    -0.0805714  0.334889  
C -1.81623   2.36416   0.17813   -0.44603    -0.0907748 -0.247467  
C -2.76694   3.33486   0.349864  -0.349484    0.499778   0.0719512 
C -2.41389   4.54932   0.939718  -0.453132    0.294336  -0.212881  
N -3.39368   5.60685   1.0758     0.501639    0.154759   0.159525  
O -4.5531    5.35211   0.823267  -0.047415   -0.121198  -0.0450779 
O -2.99621   6.70983   1.43021   -0.0929046  -0.542462  -0.12376   
C -1.10457   4.77342   1.33345    0.471248    0.0197488  0.374745  
C -0.158671  3.7881    1.15965    0.14711    -0.199153  -0.0951798 
C  1.20623  -1.79099  -1.09558    0.341819    0.128979   0.481684  
C  2.14348  -2.79308  -1.20329    0.0582391   0.310067   0.182359  
H  5.51488  -5.01142   0.34679    0.0938553  -0.403116  -0.199127  
H  4.83447  -3.78694   1.34054   -0.0874361   0.370991  -0.114084  
H  6.19329  -3.40338   0.232554  -0.0125435   0.11077    0.136741  
H  3.53785  -5.58908  -1.28454    0.31192     0.454443  -0.089643  
H  3.72237  -4.38234  -2.59251    0.046505   -0.0198875  0.102217  
H  5.1509   -5.16779  -1.9339    -0.010883    0.0517236  0.10949   
H  4.64283  -1.37595   0.581959   0.0322378  -0.11437    0.149116  
H  2.97887   0.318353  0.854408   0.0150831   0.271704   0.12866   
H -0.484689  0.128468 -0.671441  -0.0582528  -0.175546  -0.00668107
H  1.47111   1.85623   0.860604   0.433609    0.0194954  0.251475  
H -2.1162    1.44888  -0.285345  -0.0493943  -0.370959  -0.121932  
H -3.79155   3.20236   0.0270594  0.0857699  -0.0667282  0.0438905 
H -0.845187  5.69672   1.83239   -0.0424691   0.0470014 -0.13871   
H  0.876402  3.93767   1.46859   -0.373628    0.0829883 -0.0390971 
H  0.248001 -1.87511  -1.58377   -0.012602   -0.112825  -0.019906  
H  1.87454  -3.67335  -1.74612   -0.00243073 -0.263414  -0.249348  
36
Energy=-233.198440918 Properties=species:S:1:pos:R:3:forces:R:3
C  6.06951   2.77038   -1.22978     -0.399023   0.106125   -0.32663    
N  5.82497   1.35747   -1.02343      1.69656    0.367831    0.145478   
C  6.98479   0.666305  -0.495266    -0.0581378 -0.190635    0.451047   
C  4.56642   0.886328  -0.84825     -0.838891  -0.609169    0.465177   
C  3.47112   1.43454   -1.53378      0.674149  -0.233662   -0.250466   
C  2.21141   0.919742  -1.38807     -0.304581  -0.0282914   0.437515   
C  1.94138  -0.135026  -0.519516     0.806432   0.854644    1.03209    
C  0.591894 -0.53366   -0.158729    -1.58629   -0.832564   -0.613618   
C -0.42233  -0.0082601  0.549091     0.830599   0.673472   -0.884633   
C -1.79711  -0.465316   0.727555     0.280575  -1.09586     0.783895   
C -2.60551  -0.924143  -0.300265     0.143087   0.00931687 -0.298805   
C -3.83327  -1.48078   -0.0586689   -0.950435  -0.0751838   0.407359   
C -4.28554  -1.60978    1.25522     -0.226162   0.133423   -0.22529    
N -5.60432  -2.1389     1.53424     -0.490504  -0.0530846  -0.483624   
O -5.72139  -2.96627    2.4144       0.221085   0.252543    0.0463083  
O -6.53409  -1.73193    0.848635     0.731536  -0.163571    0.264635   
C -3.50051  -1.16159    2.30518      0.173769  -0.213768    0.367605   
C -2.26603  -0.607826   2.04988      0.347249   0.390807   -0.293172   
C  3.03239  -0.730807   0.141111    -0.473628   0.457924   -0.409686   
C  4.30004  -0.213849  -0.000485579 -0.255999   0.264828   -0.386014   
H  5.526     3.09254   -2.10387     -0.314681   0.225133   -0.366613   
H  7.11065   3.0209    -1.44539     -0.041588  -0.435416    0.341376   
H  5.70307   3.35819   -0.384232     0.171287   0.0835251   0.130529   
H  7.41676   1.14293    0.417362    -0.361104  -0.165221   -0.484706   
H  6.71473  -0.36273   -0.246863     0.240539   0.190348   -0.103909   
H  7.76228   0.621935  -1.25902      0.0335873  0.147599   -0.0456572  
H  3.63437   2.21114   -2.26288     -0.0310913  0.124914    0.0700295  
H  1.4167    1.37994   -1.93934     -0.375819   0.0788129  -0.0924354  
H  0.397295 -1.4651    -0.673523    -0.442239  -0.573978    0.160928   
H -0.309043  0.950881   1.00624      0.509033   0.513527    0.454925   
H -2.29192  -0.830671  -1.31784      0.298413   0.0299315  -0.352685   
H -4.48283  -1.81418   -0.857724     0.127772   0.0278668  -0.000999069
H -3.83362  -1.30594    3.32347     -0.0761463  0.080745   -0.0332654  
H -1.62656  -0.255078   2.85972     -0.282266  -0.17138    -0.181609   
H  2.84825  -1.57482    0.787145     0.0567415  0.0299084   0.112472   
H  5.0843   -0.645239   0.583218     0.166177  -0.20144     0.162451   
36
Energy=-232.801712955 Properties=species:S:1:pos:R:3:forces:R:3
C  5.42072  -4.05496   -0.556842  -0.227584  -0.26138      0.216478  
N  5.27571  -2.71139   -0.0360297  1.39854   -1.05106     -0.275424  
C  6.51553  -1.96002   -0.0166137  0.131511   0.36063     -0.229264  
C  4.06237  -2.10808   -0.0568474 -0.634817   0.967987    -0.0782728 
C  2.87575  -2.82984    0.145982   0.575924   0.084236     0.256802  
C  1.65889  -2.20401    0.172653  -0.867794   0.559068    -0.441303  
C  1.52823  -0.835217  -0.0491287  1.23656    2.48209     -0.326427  
C  0.395689  0.0901626 -0.22013   -1.83589   -1.54879      0.716491  
C  0.111521  1.32483    0.227687   0.742659  -1.25638      0.581131  
C -1.18903   1.97816    0.364593  -0.255062   0.716446    -1.73339   
C -2.19437   1.72746    1.28486    0.472819  -0.48329      0.049962  
C -3.3827    2.40772    1.25819   -0.815911   0.648184    -0.400472  
C -3.59136   3.39385    0.293049  -0.0803406 -0.318913     0.0582591 
N -4.86044   4.08594    0.20669   -0.821523  -0.165401     0.0957552 
O -4.87601   5.28689    0.381071   0.267506  -0.222746    -0.157041  
O -5.85863   3.41395   -0.0217452  0.82954    0.256523     0.210741  
C -2.60542   3.66889   -0.640668   0.153253   0.55311     -0.00986032
C -1.41315   2.98137   -0.600855   0.127498  -0.200994     0.235442  
C  2.70892  -0.0849733 -0.206624   0.592851  -0.965017     0.0914198 
C  3.93409  -0.711269  -0.237196  -0.115496  -0.2365       0.124538  
H  6.46416  -4.32418   -0.601426   0.328301  -0.0534547    0.213892  
H  5.06304  -4.16933   -1.58262   -0.407103   0.0999446   -0.00104821
H  4.92725  -4.77451    0.101562  -0.0805049 -0.0397817   -0.168529  
H  7.42431  -2.57065   -0.235501  -0.960395   0.321526     0.20501   
H  6.45828  -1.15736   -0.755535   0.355892   0.0362365   -0.136659  
H  6.64432  -1.49247    0.960413   0.0362887  2.59206e-05  0.101248  
H  2.92564  -3.88005    0.38243   -0.032892  -0.0523829   -0.142533  
H  0.789486 -2.80856    0.333594  -0.4074    -0.119062     0.0631087 
H -0.415778 -0.464114  -0.672624  -0.691249   0.0298195    0.0755476 
H  0.895089  1.94525    0.605688   0.553879   0.216101     0.413267  
H -2.0691    0.971658   2.03025    0.202752  -0.327469     0.263108  
H -4.18384   2.19693    1.95484    0.161552  -0.0543692    0.0207475 
H -2.75223   4.46531   -1.35681   -0.0817163 -0.0862942   -0.0680565 
H -0.618983  3.18533   -1.3198    -0.361846   0.00390772   0.170298  
H  2.63003   0.982618  -0.339451   0.188557  -0.0852422   -0.0901034 
H  4.79628  -0.113994  -0.441565   0.321643   0.192692     0.0951413 
36
Energy=-233.558788416 Properties=species:S:1:pos:R:3:forces:R:3
C  5.14598   3.27204   -2.50913  -0.497322   0.0503787  -0.225389  
N  5.22662   1.88947   -2.0844    1.17769    0.465516   -0.426408  
C  6.5863    1.42047   -1.90097   0.134162  -0.362523    0.204793  
C  4.17972   1.30081   -1.45664  -0.362297  -0.679216    0.71411   
C  2.85161   1.59311   -1.80427   0.365022  -0.0186971  -0.326212  
C  1.80194   0.956841  -1.19889   0.0501308  0.233595    0.186994  
C  1.99142   0.0292881 -0.177328  0.200964  -0.244221   -0.15925   
C  0.895991 -0.601854   0.504703 -0.446976  -0.468227    0.383513  
C -0.420894 -0.359016   0.392688  0.458375   0.214355    0.413556  
C -1.50577  -0.962544   1.15651  -0.410749  -0.464648   -0.870918  
C -1.54773  -1.14051    2.53019   0.470695   0.0226594   0.0183011 
C -2.60954  -1.74706    3.14685  -0.901134  -0.576358    0.119741  
C -3.69156  -2.18668    2.38302   0.41354   -0.139065    0.182244  
N -4.79134  -2.88863    3.01127  -0.953171   0.191374    0.306755  
O -4.65161  -4.06334    3.28231   0.247564   0.351108   -0.119673  
O -5.81545  -2.25275    3.22808   0.775624  -0.294656   -0.255536  
C -3.68045  -2.02263    1.00732  -0.371069   0.213319   -0.190678  
C -2.60924  -1.4073     0.399341  0.325552   0.285057    0.0472911 
C  3.31589  -0.314104   0.153656 -0.433941   0.419025   -0.243559  
C  4.37389   0.325915  -0.450691 -0.312106   0.105539   -0.166389  
H  4.86671   3.30597   -3.55032  -0.285541   0.0679037  -0.652731  
H  6.09144   3.81694   -2.46     -0.082585  -0.251793    0.452166  
H  4.3715    3.80072   -1.94749   0.177142   0.0362456   0.0869821 
H  6.76213   0.366483  -2.22479  -0.443255   0.710167    0.150831  
H  7.27247   2.06588   -2.4543   -0.172663  -0.218137   -0.0491486 
H  6.84558   1.50191   -0.844608  0.323387  -0.106788    0.181852  
H  2.65138   2.25733   -2.62891   0.031168   0.173817    0.0245363 
H  0.811357  1.22146   -1.50868  -0.304417  -0.00685718 -0.0693889 
H  1.18948  -1.41086    1.16032   0.0511577  0.0133096   0.265266  
H -0.76786   0.372103  -0.305063 -0.103564   0.330508   -0.399177  
H -0.730375 -0.823684   3.14181   0.38668    0.212644    0.124418  
H -2.63623  -1.91628    4.21561   0.110599   0.120103   -0.066293  
H -4.54049  -2.32182    0.424632  0.0632684 -0.124255   -0.00216272
H -2.58083  -1.25955   -0.680732 -0.128723  -0.121918    0.354456  
H  3.48247  -1.0602     0.91471   0.101276   0.0168649   0.0455547 
H  5.35976   0.0934057 -0.110277  0.345513  -0.156127   -0.0404475 
36
Energy=-233.510791457 Properties=species:S:1:pos:R:3:forces:R:3
C -3.9706   -2.0831    0.980159  0.132733   -0.318986    0.22728  
N -3.16382  -2.19753  -0.217118 -1.15483    -0.382752   -0.0630471
C -3.92752  -2.47199  -1.4187   -0.0446263   0.0913745  -0.260997 
C -1.93521  -1.62709  -0.258724  0.805586    0.449125   -0.584164 
C -1.10656  -1.57606   0.873045 -0.306298   -0.410177   -0.125891 
C  0.152139 -1.04251   0.808893 -0.211086    0.322615    0.065989 
C  0.656008 -0.479409 -0.361095 -0.197264   -0.00151124  0.117189 
C  1.93395   0.181234 -0.392664  0.791193    0.00575868 -0.506422 
C  2.64913   0.759742  0.5869   -0.326139    0.0234369  -0.36804  
C  3.93661   1.42916   0.463588  0.214799   -0.536117    0.694333 
C  4.34677   2.2008   -0.611946 -0.204605   -0.148835   -0.324697 
C  5.58582   2.78287  -0.651208  0.919462    0.325057    0.275824 
C  6.461     2.61501   0.422743  0.00516212 -0.188686   -0.365639 
N  7.79916   3.16596   0.369911  0.324412    0.875969    0.121533 
O  8.73685   2.40676   0.238437 -0.40669    -0.046092    0.0940432
O  7.91104   4.38128   0.473033 -0.258091   -0.74632    -0.174159 
C  6.08042   1.85007   1.51342   0.042852    0.0245441   0.361619 
C  4.83038   1.27363   1.54327  -0.425588    0.00583546 -0.114104 
C -0.139271 -0.563173 -1.51963   0.171358   -0.0400422   0.605591 
C -1.40673  -1.09609  -1.45822   0.407919    0.0340919   0.465425 
H -4.9726   -2.4319    0.786337 -0.240676   -0.348791   -0.174796 
H -4.09929  -1.05496   1.32598   0.407112    0.137706    0.0378852
H -3.55864  -2.70534   1.77882  -0.0189255   0.164762    0.0709413
H -4.14489  -3.5527   -1.59611   0.312559    0.606652    0.432318 
H -4.87871  -1.93703  -1.36769  -0.0826129  -0.0640571  -0.112934 
H -3.38439  -2.08572  -2.28216  -0.315397   -0.378562    0.0219761
H -1.42389  -2.05144   1.78663  -0.105718    0.106253    0.076397 
H  0.737512 -1.03388   1.70585   0.287135    0.0125012   0.19393  
H  2.39813   0.124704 -1.36826   0.064014    0.322539   -0.255294 
H  2.27176   0.765403  1.58656  -0.272617   -0.0808221   0.471135 
H  3.70347   2.34019  -1.45413  -0.369214    0.00130168 -0.25468  
H  5.92441   3.36214  -1.50056  -0.1658     -0.0166778   0.0319363
H  6.74256   1.76121   2.36335   0.0556075  -0.115943   -0.0792107
H  4.50488   0.673872  2.39388   0.233924    0.234735   -0.216125 
H  0.250507 -0.168403 -2.44475  -0.087093    0.0453618  -0.0642025
H -2.00612  -1.06436  -2.34231   0.0174372   0.0347534  -0.320943 
36
Energy=-232.668850823 Properties=species:S:1:pos:R:3:forces:R:3
C -1.6742    4.76109  -2.03634    0.248901   0.00806384  0.533175 
N -1.75296   3.31521  -2.08044   -1.10238    1.29857    -0.6325   
C -2.46675   2.84137  -3.25011    0.0530501 -0.206766   -0.318877 
C -0.863415  2.54242  -1.41103    0.55284   -0.811032    0.0193263
C -0.347272  2.92373  -0.162691  -0.475048  -0.166189   -0.234801 
C  0.512298  2.11354   0.528567   0.95561   -0.4467      0.183099 
C  0.958041  0.899365  0.0119039 -0.273964  -2.08295    -1.72291  
C  1.9418   -0.112344  0.428412   0.726228   0.925818    2.25053  
C  1.91516  -1.45181   0.532512  -1.34814   -1.57463    -0.611559 
C  2.69063  -2.48773   1.24207    1.85452    2.90971     0.0617343
C  2.66051  -3.87282   1.20954   -0.710952   0.215475   -0.439074 
C  3.59077  -4.63024   1.87026    0.61946   -0.144545    0.782578 
C  4.61089  -4.00092   2.58495   -0.371323  -0.269367    0.0821007
N  5.56302  -4.78659   3.34201    0.923839  -0.197317   -0.114575 
O  5.17631  -5.36838   4.33443   -0.195536   0.155478   -0.33854  
O  6.71938  -4.81342   2.93921   -0.787073   0.19981     0.166965 
C  4.66925  -2.61762   2.63614    0.429276   0.334774   -0.0335694
C  3.73087  -1.86694   1.96406    0.235613  -0.398649    0.378172 
C  0.415952  0.475428 -1.21615   -0.601427   0.897443   -0.049577 
C -0.44617   1.28888  -1.91562   -0.0414476  0.172887    0.196165 
H -1.09694   5.04953  -1.17217    0.331731   0.172516    0.181435 
H -2.63917   5.25446  -1.89974   -0.16533   -0.304999   -0.316253 
H -1.1632    5.1599   -2.91645   -0.138119   0.00181787 -0.143841 
H -3.09448   3.61754  -3.75028    0.629678  -0.4244      0.728469 
H -1.74579   2.46443  -3.97928   -0.0863852  0.0646021  -0.348392 
H -3.11164   2.00713  -2.97095   -0.0903014 -0.00951375  0.0260679
H -0.706082  3.82383   0.30892    0.0992181  0.0390516   0.059066 
H  0.870447  2.45876   1.47715    0.18376    0.0104623   0.384844 
H  2.7752    0.39726   0.893381   0.331937   0.0692729   0.355449 
H  1.16068  -2.00864   0.0201896 -1.16946    0.181089   -0.488606 
H  1.88638  -4.38466   0.679198  -0.354597  -0.125192   -0.344989 
H  3.55651  -5.71209   1.87404   -0.110318   0.108353   -0.124069 
H  5.48744  -2.13411   3.15141   -0.03693   -0.0401565   0.112715 
H  3.76033  -0.777001  1.98271    0.20585   -0.570709    0.168771 
H  0.71867  -0.480832 -1.61307   -0.0618392  0.12491    -0.139747 
H -0.768234  0.96365  -2.88122   -0.260954  -0.116986   -0.268783 
36
Energy=-233.886756509 Properties=species:S:1:pos:R:3:forces:R:3
C -1.20327    4.19751   3.16406  -0.143536   -0.466486  -0.131969  
N -0.423742   4.22342   1.94325  -0.280785    1.18781    0.643648  
C  0.128718   5.5352    1.66781   0.378293   -0.0221762 -0.0585975 
C  0.124742   3.09307   1.43521   0.756163   -0.481838  -0.424256  
C -0.525705   1.85248   1.52464  -0.146487    0.398019  -0.159256  
C  0.0128572  0.725602  0.96498   0.13265    -0.178519   0.0205462 
C  1.2502     0.738413  0.32572   0.228299    0.589812  -0.661021  
C  1.87514   -0.397399 -0.296143  0.151437   -0.761118   0.127017  
C  1.26684   -1.50659  -0.749324  0.359431   -0.214158   0.262818  
C  1.90085   -2.71383  -1.25928  -0.752124    0.243028  -0.599689  
C  3.12928   -3.20754  -0.849853  0.374054    0.184534   0.122795  
C  3.66289   -4.34917  -1.38608   0.141448   -0.672437  -0.374771  
C  2.95158   -5.05166  -2.35975   0.426434   -0.148134  -0.269923  
N  3.52508   -6.22316  -2.9888    0.225163   -0.180633   0.647104  
O  3.17016   -6.51398  -4.11236  -0.141166    0.169222   0.0660321 
O  4.33545   -6.8705   -2.33734  -0.278739    0.426877  -0.241054  
C  1.72013   -4.58464  -2.78986  -0.532582    0.014347  -0.062554  
C  1.19205   -3.43811  -2.23998  -0.0630023   0.150104   0.200068  
C  1.89689    1.98059   0.182581 -0.387415   -0.200898   0.560977  
C  1.35992    3.11528   0.746812 -0.175152   -0.356612   0.067859  
H -1.40123    3.17031   3.42653   0.0641483  -0.359986   0.220875  
H -2.1918     4.65209   3.06713   0.186998    0.388341  -0.200612  
H -0.657116   4.64652   3.99764  -0.0151413   0.199158  -0.0860298 
H  0.812002   5.91289   2.46602  -0.385073   -0.329739  -0.332882  
H  0.684912   5.50818   0.727879 -0.161538    0.109572   0.147669  
H -0.682767   6.25342   1.54364  -0.0782102  -0.038709   0.145901  
H -1.51227    1.79882   1.95492  -0.00878786 -0.0648878  0.117039  
H -0.531905  -0.191203  1.0648   -0.0879848  -0.350063  -0.0295858 
H  2.95218   -0.35784  -0.390261  0.0907261   0.14466    0.00121137
H  0.199697  -1.56062  -0.757157 -0.506596    0.101755   0.0140437 
H  3.70299   -2.68725  -0.113176  0.112904    0.284414   0.330513  
H  4.63484   -4.72461  -1.09291  -0.0930985   0.0548296  0.0623549 
H  1.15133   -5.15652  -3.50967   0.121074    0.04804   -0.0971283 
H  0.22127   -3.05499  -2.55622   0.3036     -0.241011   0.0252411 
H  2.83716    2.01696  -0.344847  0.0335806   0.0968845  0.0304929 
H  1.9249     4.02019   0.684952  0.151014    0.276     -0.0848785 
36
Energy=-232.876591074 Properties=species:S:1:pos:R:3:forces:R:3
C  6.12562   3.24088   0.417412  -0.223771   0.247264   0.264784   
N  5.12159   2.91142  -0.573073   1.34323    1.02178    0.0732246  
C  5.5911    3.05004  -1.9378     0.0927158 -0.278883  -0.249463   
C  4.08577   2.10316  -0.240822  -0.71889   -0.806984  -0.28768    
C  3.49801   2.14276   1.0332     0.0893742  0.301392  -0.478947   
C  2.42048   1.35807   1.34354   -0.506394  -0.93676    0.221972   
C  1.88484   0.447758  0.435651  -0.157447  -0.730803  -2.56632    
C  0.835363 -0.579741  0.489629  -0.962707   0.0485416  2.27357    
C -0.265817 -0.80996  -0.24529   -0.453055   1.51422   -0.749266   
C -1.5286   -1.51855   0.0172397  1.89451   -1.95582    0.982675   
C -2.85758  -1.15639  -0.134684   0.354692   0.652863  -0.274488   
C -3.8788   -2.01954   0.161457  -0.35182   -0.644314   0.391981   
C -3.58472  -3.30675   0.61322   -0.42445    0.110406   0.193619   
N -4.65338  -4.20914   0.988144   0.268447  -0.524592  -0.167832   
O -5.70217  -3.73367   1.37142    0.0978071  0.167253  -0.130977   
O -4.43609  -5.41168   0.905562   0.0517489  0.662995   0.0574267  
C -2.26601  -3.69975   0.774784   0.337281  -0.489687  -0.201659   
C -1.24794  -2.82449   0.469458  -0.312684  -0.108069   0.234632   
C  2.42811   0.426121 -0.862841   0.651897   0.760508   0.324121   
C  3.51369   1.21141  -1.1776     0.0132948  0.160928   0.228012   
H  6.67374   4.11635   0.107048   0.0111075  0.492429  -0.172892   
H  6.88913   2.47105   0.55025   -0.181167  -0.391673   0.0839392  
H  5.65119   3.47646   1.37354    0.23762   -0.174436  -0.121742   
H  6.4902    3.70249  -2.05001   -0.804888  -0.48378    0.446072   
H  5.83624   2.06128  -2.33252    0.294101  -0.0181863 -0.24195    
H  4.79239   3.45793  -2.55867   -0.0345869  0.0836854 -0.000254014
H  3.83475   2.87159   1.75204   -0.0104718 -0.106597   0.105524   
H  2.01474   1.43458   2.33186   -0.261645  -0.0473089  0.330061   
H  0.923886 -1.12378   1.42056   -0.423395  -0.158724   0.511072   
H -0.361817 -0.363018 -1.21111    0.205802   0.986435  -0.532772   
H -3.11575  -0.17458  -0.469246   0.025663   0.451218  -0.196909   
H -4.91918  -1.73405   0.073699   0.128947   0.0619842 -0.0549932  
H -2.04175  -4.71235   1.07982   -0.0957233  0.0168776  0.1181     
H -0.202228 -3.1131    0.580757  -0.450609  -0.0412218  0.0049833  
H  2.00018  -0.243893 -1.59193    0.165297   0.0373147 -0.0551205  
H  3.94505   1.10243  -2.14916    0.110166   0.119745  -0.362506   
36
Energy=-232.694562901 Properties=species:S:1:pos:R:3:forces:R:3
C  6.96314   -0.493512   1.27551   -0.263302   -0.0377082  0.377491  
N  6.08906    0.254842   0.395559   1.46869     0.318239  -0.295606  
C  6.76877    0.753463  -0.784158  -0.0803705   0.121458  -0.266857  
C  4.74469    0.088791   0.437015  -0.935486    0.033137  -0.461816  
C  4.06965   -0.168416   1.64048    0.460035    0.367089  -0.246461  
C  2.7066    -0.285255   1.67992   -1.02151    -0.510584  -0.215593  
C  1.92579   -0.206736   0.529265  -0.134647    0.671698  -2.61374   
C  0.50065   -0.402783   0.221634  -1.09632    -0.419212   2.17924   
C -0.413146   0.315019  -0.453231   0.83401     1.40862    0.345049  
C -1.88086    0.36245   -0.392315   0.0766968  -2.62539   -0.412951  
C -2.7636     1.37108   -0.0403774  0.756284    0.32011    0.0401976 
C -4.11996    1.18289   -0.0628137 -0.817905   -0.540877   0.0277529 
C -4.63882   -0.0484576 -0.465359  -0.102184    0.218      0.340031  
N -6.06746   -0.282731  -0.433415  -0.403188   -0.249197  -0.609238  
O -6.67392   -0.0231175  0.585284   0.307697    0.166935  -0.0937659 
O -6.5882    -0.741827  -1.44248    0.513698    0.167843   0.559473  
C -3.78267   -1.07692   -0.824303  -0.110728   -0.288863  -0.524419  
C -2.421     -0.874145  -0.801994  -0.175477    0.0767487  0.201057  
C  2.57727    0.0984633 -0.680742   0.989703    0.0278178  0.532598  
C  3.94805    0.213482  -0.724824  -0.171997   -0.0734802  0.366761  
H  6.53732   -1.46915    1.44882   -0.209894   -0.619985   0.00933852
H  7.05576   -0.053032   2.27081    0.204949    0.353945  -0.0948176 
H  7.95062   -0.644034   0.831683  -0.191969    0.274166   0.114919  
H  7.35028    1.69317   -0.624595  -0.461339   -0.609604   0.249964  
H  7.45455   -0.0132634 -1.15211    0.106784    0.0705175 -0.117283  
H  6.03384    0.934752  -1.56951    0.407149    0.247631   0.091813  
H  4.61941   -0.178033   2.5673     0.0462013  -0.139308   0.0162421 
H  2.24899   -0.4797     2.62863   -0.296241   -0.0558782  0.300762  
H  0.130152  -1.2177     0.829169  -0.583459   -0.0923059  0.398394  
H -0.0938998  1.07567   -1.13239    0.665923    0.807749  -0.103489  
H -2.39744    2.32222    0.281799   0.291421    0.377443   0.0848313 
H -4.81471    1.95607    0.23901    0.17151     0.019204  -0.0249438 
H -4.189     -2.01335   -1.18025   -0.0600092  -0.0176408  0.114544  
H -1.72712   -1.66545   -1.08759   -0.373619    0.195411   0.0944477 
H  1.9844     0.203024  -1.57583    0.186109   -0.0485599 -0.0494482 
H  4.40708    0.363557  -1.67806    0.00277448  0.0848344 -0.314475  
36
Energy=-233.199119876 Properties=species:S:1:pos:R:3:forces:R:3
C -2.11566  -3.14986   -3.42995  -0.147808     0.406455  -0.0276461 
N -1.37765  -3.47673   -2.22725  -1.11036     -0.857552  -0.783783  
C -1.18433  -4.90315   -2.05392   0.351546    -0.291462  -0.0605882 
C -0.575177 -2.55916   -1.63505   0.763049     0.138836   0.489751  
C -0.89655  -1.19284   -1.6278   -0.239599    -0.351636   0.0629438 
C -0.105437 -0.280006  -0.984374  0.157701     0.141833   0.00232593
C  1.07903  -0.647295  -0.350349  0.0301654   -0.640128   0.68345   
C  1.95645   0.244697   0.358494  0.544608     1.00284    0.298412  
C  1.6292    1.42001    0.921746 -1.42777      1.83261    0.124052  
C  2.35909   2.54956    1.52888   1.9917      -2.61698   -0.135426  
C  1.96022   3.79043    1.99961  -0.681017    -0.241736  -0.351536  
C  2.83086   4.63428    2.63641   0.78486      0.27364    0.372695  
C  4.15362   4.23739    2.83709  -0.000963798  0.365965  -0.082979  
N  5.10333   5.13691    3.45822   0.43672      0.201029  -0.217956  
O  4.81887   5.61707    4.53593  -0.211278    -0.0411262 -0.121882  
O  6.14117   5.37709    2.85378  -0.645956    -0.420185   0.255662  
C  4.58334   3.00241    2.37912   0.335989    -0.411712  -0.0154646 
C  3.69749   2.16095    1.74431   0.404151     0.496951   0.158452  
C  1.39544  -2.01822   -0.304162 -0.281239     0.356751  -0.585104  
C  0.604015 -2.93866   -0.952749 -0.119863     0.357018   0.00428502
H -1.42512  -2.98464   -4.24178   0.452774    -0.0092351 -0.604129  
H -2.67416  -2.21456   -3.3492   -0.193432    -0.262551   0.242647  
H -2.77909  -3.96564   -3.72848  -0.0103287    0.263535   0.313789  
H -1.68084  -5.52963   -2.83343   0.344372     0.776296   0.567581  
H -0.114426 -5.1236    -2.0702   -0.0576144   -0.326633  -0.184098  
H -1.56313  -5.20768   -1.07743  -0.083616    -0.0517491  0.0700511 
H -1.83156  -0.863971  -2.0508    0.0611127    0.0663824 -0.14811   
H -0.404426  0.748134  -1.01252   0.00874683   0.356967   0.0676052 
H  2.99356  -0.0563024  0.423778  0.00798826  -0.312056  -0.192225  
H  0.605308  1.72337    0.959036 -1.0519      -0.339311  -0.476589  
H  0.956547  4.12751    1.8528   -0.49165      0.0310352 -0.0965598 
H  2.5344    5.61681    2.98038  -0.112854    -0.134063  -0.0318575 
H  5.59568   2.67936    2.57786   0.0526899    0.110624  -0.0823591 
H  4.00976   1.18094    1.382     0.107375     0.552241   0.338261  
H  2.28821  -2.32617    0.217121  0.0120598   -0.109038  -0.0347503 
H  0.926192 -3.95748   -0.961572  0.0196333   -0.313848   0.181082  
36
Energy=-233.066941687 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81669   -0.58882    0.982886   -0.381752   0.151037    2.12672   
N  6.093     -0.371508  -0.207418    2.6775     1.63896    -0.292036  
C  6.83155   -1.02323   -1.23901     0.203872   0.355687   -1.66411   
C  4.72455   -0.359661  -0.177128   -1.9748    -0.359181   -0.0762256 
C  4.00585    0.854616  -0.197644    0.211347  -0.910356   -0.32109   
C  2.62306    0.849927  -0.216889    0.119203   0.619879   -0.39198   
C  1.89202   -0.324557  -0.160085    0.0218167 -0.525619    0.816166  
C  0.457123  -0.36697    0.0167849   0.0868706  0.607899   -0.293418  
C -0.349589   0.709327   0.0830079  -0.428076  -0.269702    0.13251   
C -1.80236    0.681836   0.156977    0.397953   1.22052     0.178869  
C -2.58699   -0.432376  -0.00932068 -0.393699  -2.04071    -0.229489  
C -3.97398   -0.416582  -0.0020049   0.378029   0.489325    0.346205  
C -4.62741    0.78795    0.275012    0.979869   0.00154814 -0.486215  
N -6.03273    0.843809   0.315283   -0.446513   0.567892    0.529377  
O -6.64434   -0.160192   0.052657   -0.421132  -0.836057   -0.323329  
O -6.56977    1.88192    0.658831    0.212345   0.177335   -0.0781878 
C -3.86187    1.94109    0.422111    0.928306  -0.00137978  0.325754  
C -2.48199    1.9001     0.369408    0.236916  -0.0746409  -0.129624  
C  2.62545   -1.52451   -0.0589405  -2.06189   -0.221632   -0.0158586 
C  3.9654    -1.5598    -0.12316     1.77948    0.0235011   0.307909  
H  6.58846   -1.60059    1.36036     0.588629  -0.165233    0.194789  
H  6.4454     0.0946895  1.74793     0.0126251  0.161558    0.263038  
H  7.8996    -0.40757    0.889723   -0.573399  -0.220804   -0.146792  
H  7.95858   -1.05332   -1.15242    -1.43973    0.401582    0.262748  
H  6.47382   -2.00167   -1.34037    -0.156837  -2.14188    -0.200694  
H  6.55847   -0.552823  -2.18026     0.276706   0.326494   -0.40919   
H  4.51893    1.79264   -0.284983    0.273462   0.0787823   0.115588  
H  2.10136    1.7928    -0.362489    0.164501  -0.141943    0.216504  
H  0.0282287 -1.3418     0.110423   -0.123331  -0.417493   -0.120912  
H  0.0608992  1.70531    0.112821    0.108121   0.0474277  -0.141085  
H -2.08909   -1.40858   -0.138641   -0.362498   0.550847   -0.0661723 
H -4.56695   -1.2994    -0.146274    0.0187918 -0.202196   -0.0389413 
H -4.28109    2.88167    0.664593   -0.745208   0.566151    0.0108389 
H -1.87764    2.8078     0.480398   -0.472233  -0.332062    0.00356936
H  2.05603   -2.45118    0.0781369   0.240423   0.286959   -0.121471  
H  4.4469    -2.53919    0.0074622   0.0643392  0.587507   -0.283766  
36
Energy=-229.955001268 Properties=species:S:1:pos:R:3:forces:R:3
C  4.5504    2.50971  -3.46239  -0.16808    -1.4391     -1.36727  
N  4.65114   2.80361  -2.08681   2.06355     0.587824    0.0758045
C  4.87641   4.20533  -1.93488  -0.774187    0.985408    1.62032  
C  3.85858   2.11855  -1.20577  -1.48371    -0.834384    1.56453  
C  4.38045   1.06806  -0.421216 -0.477871    1.32102     0.233553 
C  3.58028   0.417921  0.500506  0.159514   -0.626636    0.747789 
C  2.23856   0.723827  0.653008 -3.43547    -2.04192    -4.36658  
C  0.98126  -0.453989  0.685528  1.71951     1.55981     2.94398  
C -0.151554 -1.03017   0.240183  1.12843     1.99823    -0.555946 
C -1.12315  -1.83549   0.974788  0.762808   -1.50589    -0.218906 
C -1.56753  -1.58968   2.25028   0.00856815  1.19887     1.46576  
C -2.3437   -2.47118   2.98821  -0.218967   -0.324395   -0.6607   
C -2.77916  -3.65102   2.3775    1.0149      0.703952   -0.58958  
N -3.59106  -4.56652   3.0721   -1.11349    -0.456207    0.139136 
O -3.29872  -4.81281   4.21444   0.357767   -0.0408183   0.779472 
O -4.57394  -5.0285    2.52018   0.363764    0.106784   -0.347997 
C -2.32462  -3.94255   1.09459  -0.0420339   0.755993   -0.540992 
C -1.51842  -3.06191   0.399591  0.213653    0.453137   -0.132657 
C  1.71439   1.72076  -0.195181 -1.06469    -0.385681    1.20244  
C  2.48161   2.42793  -1.03905   1.07673     1.05189    -1.19563  
H  3.69646   1.83356  -3.64089   0.029072    0.417815   -0.242267 
H  5.43529   1.93666  -3.74331   0.287736   -0.157821   -0.391087 
H  4.52625   3.40019  -4.11098  -0.434452   -0.47305     0.176256 
H  5.46589   4.60417  -1.05623  -0.627341   -0.985001   -0.658822 
H  5.3251    4.53537  -2.82106   1.19978     0.611242   -0.901626 
H  3.89796   4.67874  -1.95248  -0.424568    0.779601    0.509382 
H  5.42237   0.816847 -0.46657   0.171908    0.0131725  -0.182551 
H  4.04172  -0.296352  1.17819  -0.122836   -0.247178   -0.341663 
H  1.24392  -0.55768   1.71668  -0.797732   -1.49451     1.18488  
H -0.507385 -0.846448 -0.760318  0.238751   -0.00777163 -0.531101 
H -1.31036  -0.623435  2.717    -0.0154484  -0.583476   -0.206053 
H -2.66955  -2.2623    3.9892    0.0211782   0.16763     0.153394 
H -2.63545  -4.79834   0.555854 -0.336985   -0.870862   -0.0102496
H -1.15572  -3.2918   -0.608908 -0.255593   -0.0607611   0.500068 
H  0.635048  1.90596  -0.145444  0.410608   -0.0478374  -0.0968133
H  1.97285   3.15415  -1.68858   0.565235   -0.129086    0.241737 
36
Energy=-231.117980928 Properties=species:S:1:pos:R:3:forces:R:3
C  6.46194    1.27464   -0.921345   0.278662  -1.65627   -0.124591 
N  5.46388    2.26727   -0.835759   0.615393   1.00617    0.354764 
C  5.77169    3.33837   -1.72919   -0.495606   0.238126  -1.5227   
C  4.15938    1.89707   -0.648821  -2.24033   -0.649088   0.138991 
C  3.56018    1.95906    0.627319  -0.0945635  0.659372  -1.12639  
C  2.22728    1.6293     0.7921    -0.0243198  0.55151    0.609929 
C  1.44778    1.17613   -0.258649   1.21756   -4.65644    0.566043 
C  0.38047    0.0394276  0.102944  -0.451119   2.60853   -0.740326 
C  0.0906171 -1.20164    0.538063   1.19036    1.42024   -0.303733 
C -1.24005   -1.70423    0.846879   0.267117  -1.15234   -0.490289 
C -2.32395   -0.954227   1.23084   -0.719817   1.76916    0.277825 
C -3.56565   -1.48504    1.54776    0.250417  -0.570543  -0.559682 
C -3.76519   -2.85974    1.38961    1.21556    0.768793   0.192178 
N -5.02338   -3.42214    1.67348   -0.58686   -1.23171    0.347995 
O -5.98653   -3.00189    1.08459   -0.42503    0.641851  -0.301906 
O -5.07552   -4.34834    2.46313    0.322259   0.115993  -0.01949  
C -2.67944   -3.65182    1.02741    0.52586    0.326412  -0.270739 
C -1.44313   -3.09775    0.757134   0.327463   0.338501   0.133313 
C  2.08395    1.04384   -1.50998   -2.31957   -0.566285   0.125724 
C  3.3501     1.43483   -1.72164    1.80829    0.567596  -0.177152 
H  6.94111    1.36546   -1.9115     0.474938  -0.432465   0.509689 
H  5.98382    0.293963  -0.921477   0.0321264 -0.337892   0.201431 
H  7.19329    1.2743    -0.0971188 -0.0712538  0.297335  -0.306025 
H  4.97219    3.80262   -2.38025    0.414171  -0.809221   0.905507 
H  6.24063    4.09473   -1.1782     0.453771   1.60913    0.911227 
H  6.56729    2.95257   -2.36163   -0.0727172  0.428908  -0.871689 
H  4.10351    2.34311    1.46878    0.282504  -0.0283309  0.0624345
H  1.76205    1.80979    1.7582     0.136239  -0.400182  -0.0259597
H -0.421258   0.69679   -0.158062  -1.80685   -0.271311   0.247001 
H  0.87151   -1.92761    0.694736   0.264121  -0.0309197  0.0892915
H -2.21256    0.142741   1.27394   -0.031111  -0.61627    0.1231   
H -4.39579   -0.879421   1.85741   -0.0294408  0.231746   0.0336945
H -2.7595    -4.69291    0.857195  -0.434271  -0.808484   0.125668 
H -0.585804  -3.72031    0.476286  -0.560124   0.135694   0.0933011
H  1.5008     0.600454  -2.32553    0.243931   0.0995653  0.270687 
H  3.76983    1.25176   -2.72086    0.0422424  0.403112   0.520881 
36
Energy=-230.077296699 Properties=species:S:1:pos:R:3:forces:R:3
C  6.34596   -1.12896   -2.27     -0.6211     -1.47532    -0.751886 
N  5.99726   -0.273339  -1.20506   1.43614     0.27018     0.912175 
C  6.59412    1.00531   -1.4265   -0.611873    1.36549    -1.07506  
C  4.74632   -0.348893  -0.654489 -2.2247     -0.161117    0.738172 
C  4.52768   -1.01881    0.56814  -0.104778    1.07085    -0.902188 
C  3.26756   -1.04434    1.13732  -1.38246    -0.1294      0.971638 
C  2.16983   -0.472877   0.516455 -3.31692     1.1648     -3.64086  
C  0.499387  -0.426876   0.14382   1.3706     -0.906059    5.33328  
C -0.34871    0.573723   0.448976  0.421426    1.0671     -0.934917 
C -1.80284    0.614083   0.687188  0.502067   -2.5309      0.693043 
C -2.83322    1.40139    0.236392 -0.0131123   1.51106    -1.20285  
C -4.1495     1.27732    0.655968  0.285069   -0.793455    0.166887 
C -4.47772    0.235333   1.52841   1.22627     0.660502   -0.217013 
N -5.80995    0.0656402  1.94824  -0.680453   -0.623381    0.973301 
O -6.67346    0.0132468  1.10999  -0.35849     0.276729   -0.728766 
O -6.02606   -0.0752648  3.13885   0.333082    0.0569275  -0.0324748
C -3.45213   -0.564177   2.02477   0.534717   -0.00254208 -0.259003 
C -2.1433    -0.389959   1.61841  -0.258106    0.036889    0.0129126
C  2.39104    0.122226  -0.742497 -0.254611    0.396106    0.129806 
C  3.61433    0.238074  -1.28189   1.93147    -0.183331   -1.13248  
H  5.77322   -0.832533  -3.16574   0.435502   -0.101481   -0.439316 
H  6.00869   -2.13926   -2.03364   0.0419111  -0.200153    0.0756882
H  7.42917   -1.18979   -2.46283  -0.460776    0.28073     0.119958 
H  6.00777    1.95852   -1.26465   0.167187   -1.2759     -0.0356285
H  7.47665    1.05167   -0.865636  1.34356     0.375503    1.29332  
H  6.94634    0.973279  -2.45446  -0.133785    0.734623   -0.456309 
H  5.34811   -1.44237    1.11425   0.180809   -0.114076   -0.0597825
H  3.15671   -1.45488    2.13809  -0.0240484  -0.205143   -0.175327 
H  0.168298  -1.43752    0.253385 -0.405696   -0.488957   -0.627951 
H -0.0113293  1.59709    0.465208  0.716056    0.271739    0.0620946
H -2.61047    2.17132   -0.52202  -0.121041   -0.315107    0.455581 
H -4.93687    1.91283    0.298232  0.00473791  0.170406   -0.170003 
H -3.62542   -1.39054    2.66221  -0.550945   -0.450785    0.621701 
H -1.33367   -1.01552    2.01167  -0.601831    0.210293   -0.116429 
H  1.51334    0.49617   -1.28248   0.784496    0.101648   -0.11537  
H  3.67842    0.67984   -2.28631   0.409622   -0.0644673   0.514047 
36
Energy=-229.833659006 Properties=species:S:1:pos:R:3:forces:R:3
C  0.221044  -1.878     5.00137  -0.720731    0.32329     1.30052   
N  0.929577  -2.7182    4.11568   1.68971    -0.318956    0.56142   
C  0.534268  -4.08243   4.26388  -0.503317   -0.843146   -1.44089   
C  1.22793   -2.21193   2.87941   0.406771    0.577831   -2.32473   
C  2.51467   -1.71088   2.58846  -0.77454    -1.07887    -0.433122  
C  2.81611   -1.24841   1.32047   0.83875     0.218697   -0.461601  
C  1.86937   -1.20324   0.311164 -3.89231     4.30816     0.581358  
C  1.63501    0.179087 -0.665257  1.9431     -2.6458     -0.961504  
C  0.948568   1.24465  -1.12018  -0.0561466  -0.365199    2.55455   
C  1.20119    2.16649  -2.23963   0.57266    -2.27491    -1.6046    
C  1.4177     3.51901  -2.33228   0.0287799   1.21303     1.426     
C  1.60818    4.19738  -3.52708   0.052218   -0.750111   -0.471135  
C  1.67031    3.45894  -4.7126   -0.461335   -0.718273    1.36205   
N  1.89374    4.09077  -5.94987   0.945185    0.635645   -1.04984   
O  1.03981    4.84043  -6.3497   -0.654186    0.377356   -0.0687315 
O  2.94664    3.90597  -6.53413  -0.220273   -0.391718    0.347547  
C  1.42848    2.08935  -4.65623   0.28401    -0.246311    0.531595  
C  1.20147    1.4478   -3.45399  -0.0235468   0.221787    0.00551187
C  0.567809  -1.6328    0.64202   0.200057    0.254923   -1.6813    
C  0.264404  -2.16526   1.83586  -0.44585    -0.800962    1.68792   
H  0.831598  -1.73618   5.90986  -0.159439    0.492829   -0.149041  
H -0.654367  -2.44153   5.32759  -0.5284      0.301884    0.214843  
H -0.14718   -0.925439  4.58753   0.525425   -0.318705    0.0307559 
H  1.13527   -4.91773   3.79519  -0.283231    1.42726     0.245474  
H  0.448159  -4.26294   5.29129   0.362531   -0.537568    1.61526   
H -0.491479  -4.13787   3.90812  -0.592401   -0.722621   -0.546701  
H  3.2991    -1.76056   3.31849  -0.00165202  0.00941213  0.250511  
H  3.84739   -0.990105  1.09219  -0.173092    0.375545    0.131979  
H  2.39981   -0.24494  -1.28032   1.06197     1.17885    -1.43256   
H  0.0945932  1.62154  -0.581611 -0.305063   -0.0465389   0.691948  
H  1.46307    4.1069   -1.39958  -0.0988786  -0.270027   -0.494333  
H  1.76384    5.25813  -3.5758    0.0110853   0.159774    0.19999   
H  1.48984    1.45996  -5.50437  -0.0144262  -0.130911   -0.931804  
H  1.00627    0.370179 -3.40806   0.161504    0.55907    -0.234115  
H -0.20925   -1.51569  -0.122325  0.235059   -0.0305829   0.34452   
H -0.787364  -2.43133   2.01223   0.590008   -0.144137    0.202246  
36
Energy=-233.078378533 Properties=species:S:1:pos:R:3:forces:R:3
C  6.67763  -0.863485  -1.17357    1.63123    0.672555   0.444473 
N  5.54478  -1.12763   -1.97309    0.884805  -0.177886  -0.496875 
C  5.79932  -2.28511   -2.7678     0.4568    -0.460381  -0.648859 
C  4.31807  -0.914675  -1.4043    -2.13753   -0.0121442  0.966809 
C  3.57738   0.253077  -1.68564    0.109417  -0.994358   0.0745237
C  2.318     0.431551  -1.14285   -0.0724277  0.366478  -0.654475 
C  1.75904  -0.484573  -0.268017   0.387396   0.0121445  0.843063 
C  0.543056 -0.227018   0.471894  -0.095823   0.305805  -0.46132  
C -0.209414  0.886739   0.388706  -0.180526   0.0461534  0.499064 
C -1.47872   1.11974    1.06121    0.186137   0.829636  -0.845941 
C -2.0858    0.244067   1.92689   -0.201072  -1.72766    1.17755  
C -3.34129   0.442262   2.48232    0.432815   0.542439  -0.190604 
C -4.00632   1.64374    2.22       0.824401  -0.541676  -0.390405 
N -5.25704   1.90872    2.8084    -0.663299  -0.589879  -0.0428436
O -5.76267   2.98194    2.59964   -0.242064   0.952502  -0.0649909
O -5.80789   1.02225    3.43677    0.26076   -0.121384   0.163499 
C -3.43003   2.54105    1.32548    0.954953   0.0764217 -0.109982 
C -2.19513   2.29663    0.756449   0.224437  -0.163476  -0.116374 
C  2.54595  -1.60618    0.0648733 -1.91599    0.0742332  0.924528 
C  3.73419  -1.85092   -0.508705   1.6941    -0.0735231 -0.451206 
H  7.17358   0.0465229 -1.55327   -0.0558515  0.0766534  0.57451  
H  7.38153  -1.67539   -1.36243    0.343784   0.125066   0.371582 
H  6.51149  -0.830384  -0.0847515 -0.157017   0.300324  -0.335729 
H  6.49256  -3.08043   -2.361     -0.679124   0.795862  -0.104152 
H  4.89337  -2.7331    -3.04008   -1.51247   -0.945275  -0.230597 
H  6.19473  -1.91539   -3.71054    0.60693   -0.115298  -0.272436 
H  3.94212   0.976069  -2.3892     0.288727   0.0795797 -0.0525123
H  1.72134   1.27622   -1.47887    0.242773  -0.058567   0.173101 
H  0.240247 -1.00778    1.13652   -0.174273  -0.41241    0.142566 
H  0.127964  1.73931   -0.177565   0.0282343 -0.0560138 -0.262754 
H -1.53781  -0.668281   2.21833   -0.432136   0.45844   -0.204945 
H -3.80125  -0.262831   3.14796    0.0308254 -0.175922   0.0976097
H -3.85654   3.48308    1.10206   -0.748923   0.553205  -0.0300323
H -1.74183   2.99984    0.0482925 -0.379795  -0.201854   0.38365  
H  2.15033  -2.28943    0.8254     0.14163    0.16641   -0.322208 
H  4.29063  -2.72904   -0.151753  -0.0818366  0.393797  -0.547289 
36
Energy=-232.203027322 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62644   0.986231   0.953268   0.315406    1.77147    0.603962  
N  6.09343   0.276466  -0.143624   1.4719      0.942018   0.0245343 
C  7.0427   -0.724356  -0.507494   0.99661    -0.391248  -0.645921  
C  4.74778   0.0256145 -0.139866  -2.16022    -0.861226   0.14082   
C  3.8622    0.788784  -0.930268   0.499285   -0.948416   0.170499  
C  2.51174   0.491844  -0.954541   0.395669    0.396519  -0.713457  
C  1.96702  -0.513795  -0.174137  -0.515485    1.87213    1.23413   
C  0.513164 -0.464487   0.0561122 -0.241777   -1.10382   -0.395212  
C -0.432968  0.48678   -0.0601333  0.0439973   2.2254    -0.727956  
C -1.91013   0.505669  -0.120735   1.05255    -3.55061    1.16505   
C -2.86673   1.48884   -0.175969   0.204469    2.03053   -0.253502  
C -4.22941   1.25728   -0.0597395  0.366237   -0.746435  -0.439309  
C -4.67736  -0.063669   0.0354223  1.06998     0.524966   0.358935  
N -6.05505  -0.334451   0.127408  -0.555816   -0.978524   0.220956  
O -6.81438   0.336703  -0.523756  -0.351701    0.770784  -0.374633  
O -6.41648  -1.26864    0.82078    0.273983   -0.03184    0.0843643 
C -3.73204  -1.08177    0.120679   0.722179   -0.0419561 -0.283702  
C -2.37875  -0.815308   0.0423884 -0.74591    -0.0854993  0.00972803
C  2.85392  -1.21326    0.66978   -2.42795    -0.752856   0.0305005 
C  4.17982  -1.00698    0.654318   1.63959     0.524793   0.0835284 
H  6.05386   1.91651    1.11135    0.0100293  -0.432693   0.333482  
H  7.62482   1.30956    0.654908   0.152037    0.138342   0.124501  
H  6.74292   0.400008   1.87901   -0.322167    0.108163   0.0590213 
H  7.94608  -0.872838   0.156176  -1.15267     0.378898  -0.478368  
H  6.55514  -1.64299   -0.625711  -0.665843   -1.77832    0.0715974 
H  7.37517  -0.480529  -1.51338    0.605196    0.156785  -0.25684   
H  4.23364   1.55161   -1.58669    0.255922    0.186931   0.0393879 
H  1.87727   1.01171   -1.66838    0.0422433   0.0710138  0.318282  
H  0.215658 -1.46468    0.288746  -0.55189    -0.630398   0.216076  
H -0.161703  1.52347   -0.17442    1.00805     0.338251  -0.252479  
H -2.53892   2.5293    -0.342071  -0.164439   -0.467223   0.248694  
H -4.95857   2.04402   -0.0939211  0.0239947   0.225132  -0.0282837 
H -3.99336  -2.1061     0.16195   -0.674045   -0.676271   0.203516  
H -1.63271  -1.61516    0.11397   -0.802645    0.30407   -0.0763037 
H  2.41885  -1.94821    1.35704    0.178325    0.218599  -0.216395  
H  4.78252  -1.57202    1.3793     0.00491549  0.292547  -0.599195  
36
Energy=-229.256589376 Properties=species:S:1:pos:R:3:forces:R:3
C -1.89494  -2.18888   -3.90561    1.70369   -0.00936898 -1.59601  
N -2.51084  -1.43913   -2.88212   -1.34007   -0.33271    -1.85574  
C -3.67194  -2.17215   -2.4962    -1.6806     0.568855    0.412678 
C -1.71701  -0.790551  -1.975      1.03979    0.663443    1.85502  
C -1.49997   0.601203  -2.06064   -0.638192  -0.928475    0.832693 
C -0.736057  1.25094   -1.10838    0.443188   1.01028     0.357562 
C -0.112524  0.569112  -0.077176   4.5628    -3.77229    -0.666311 
C  1.57487   0.626411   0.413499  -2.74451    2.61692     1.30168  
C  2.69583   0.0350124  0.868782  -0.287143  -2.03335    -1.24402  
C  3.89379   0.493104   1.60301   -2.29275    2.8682      0.389802 
C  5.12818  -0.0383061  1.88347    0.695346  -1.74082    -0.733173 
C  6.05891   0.554664   2.72379   -0.565163   0.67776    -0.0631716
C  5.7699    1.81338    3.25926   -0.810882  -1.11524    -0.669961 
N  6.71518   2.46154    4.07588    0.358975   0.348226    1.36267  
O  7.09981   3.55596    3.7513     0.0831963  0.567863   -0.464403 
O  7.05066   1.91637    5.11238   -0.0225834 -0.339709   -0.338254 
C  4.51654   2.36764    3.01576   -0.211711   0.00484202 -0.693712 
C  3.5943    1.73313    2.2062     0.511876   0.136773    0.412116 
C -0.274234 -0.831355  -0.0530729  0.381372   0.387801    1.26482  
C -1.07633  -1.48084   -0.910763  -1.1624    -1.02896    -1.2236   
H -0.797472 -2.14702   -3.79574   -0.203059  -0.429613   -0.0735285
H -2.10911  -1.68894   -4.8514    -0.0135401 -0.0758997  -0.517166 
H -2.27083  -3.22071   -3.99642    0.545382   0.269915    0.246442 
H -4.15505  -2.84907   -3.26236    0.82208    1.13791     0.605666 
H -3.44919  -2.73358   -1.64136    0.225708  -1.53566     1.45699  
H -4.40545  -1.45118   -2.14411   -0.575927   0.181208   -0.1711   
H -1.99227   1.18642   -2.81291   -0.0832422 -0.0398817  -0.21414  
H -0.693585  2.3373    -1.12781    0.305791  -0.102893   -0.251832 
H  1.34697   1.62034    0.734736   1.32009    1.28274     0.210971 
H  2.89429  -1.00388    0.662168  -0.504402  -0.714143   -0.501687 
H  5.41178  -0.987829   1.3981    -0.151194   0.403705    0.321626 
H  7.01384   0.114116   2.93787    0.0797011 -0.223262   -0.0933592
H  4.2369    3.32839    3.35927    0.125861   0.736629    0.609895 
H  2.60512   2.16579    2.01703    0.734355  -0.0359669   0.321832 
H  0.288696 -1.389      0.704486  -0.306857   0.124001   -0.353237 
H -1.1032   -2.57725   -0.838125  -0.344985   0.471162   -0.238057 
36
Energy=-228.970999283 Properties=species:S:1:pos:R:3:forces:R:3
C  4.00607    -3.14529   3.78127    1.45576    0.724645    0.107119 
N  2.63514    -3.2621    3.46999    0.0628495 -2.52414     0.880003 
C  1.87262    -3.33244   4.67471   -2.0327     0.560082   -0.187038 
C  2.15359    -2.62801   2.35656   -0.949373   1.20198    -1.68024  
C  1.94147    -3.3317    1.15188   -0.513539   0.842159    0.966673 
C  1.40769    -2.68895   0.0498548 -0.475928   0.324105   -1.47043  
C  1.1152     -1.33565   0.0595284  1.42725    5.38724     0.764529 
C  1.26223     0.217385 -0.776313  -2.46326   -3.97337    -2.38109  
C  0.531456    1.34855  -0.780869  -0.909601   0.652493    1.70364  
C  0.155474    2.36218  -1.78954    2.3829    -2.2648     -1.84906  
C -0.710311    3.42732  -1.81539   -0.934498   0.7213      1.61484  
C -1.02688     4.14631  -2.95857    0.791474  -0.317584   -0.440247 
C -0.366694    3.83209  -4.15022    0.162548  -0.859005    1.39196  
N -0.618093    4.55298  -5.3323    -0.145897   1.39946    -0.897801 
O -1.48747     4.1391   -6.05614   -0.412182  -0.4983     -0.345803 
O -0.00487535  5.58346  -5.54722    0.130125  -0.407606    0.37972  
C  0.4972      2.74079  -4.16388    0.390547  -0.131387    0.585147 
C  0.761662    2.01822  -3.0165    -0.241975   0.38466    -0.474905 
C  1.40835    -0.631325  1.24529   -0.650227   0.426825   -0.0218409
C  1.84641    -1.24049   2.35787    1.11719   -0.99627     1.78808  
H  4.10383    -3.23963   4.87662    0.742621  -0.299848   -0.733392 
H  4.32509    -2.12789   3.55007    0.490666   0.363958   -0.151065 
H  4.68217    -3.82439   3.23727   -0.320768  -0.0619266   0.204452 
H  1.11091    -4.15515   4.82145    0.764927   0.637889   -0.716314 
H  2.55952    -3.36271   5.46391    0.461343  -0.522351    1.42003  
H  1.38496    -2.36865   4.79759   -0.865175   0.21549     0.214817 
H  2.10981    -4.38984   1.09945    0.121692  -0.14409     0.0911852
H  1.13649    -3.28393  -0.818951   0.28985    0.0662722  -0.0430344
H  1.59571    -0.187116 -1.70808    0.746347   0.378538   -0.68867  
H  0.0793773   1.71681   0.125431  -0.295185  -0.521478    0.85558  
H -1.17273     3.74907  -0.866571   0.107553  -0.20461    -0.499857 
H -1.71656     4.96859  -2.95673   -0.120508   0.0860313   0.226958 
H  1.05644     2.4617   -5.01745    0.140578   0.00694312 -0.940237 
H  1.43805     1.15574  -3.02627   -0.350841   0.667685   -0.314995 
H  1.26574     0.455528  1.23222    0.0390226 -0.717266    0.73059  
H  2.0865     -0.599387  3.21779   -0.143585  -0.603718   -0.0893016
36
Energy=-229.874902209 Properties=species:S:1:pos:R:3:forces:R:3
C -1.81167    4.1112    1.96808   -1.61415   -1.24041   -0.729749 
N -0.432367   4.30176   1.74657   -0.292704   2.12388    0.546285 
C  0.0873192  5.03003   2.85932   -0.0540653 -0.0628378  1.18133  
C  0.30656    3.29703   1.18248    1.1716    -1.79501   -0.699771 
C  0.673281   3.33887  -0.179568   0.618272   0.0700978  1.22696  
C  1.46196    2.34161  -0.723613   0.507786  -0.169561  -0.879733 
C  1.87342    1.24562   0.0156779 -4.14272   -4.06275    1.23416  
C  1.72232   -0.397801 -0.499457   2.99278    1.99267   -0.738399 
C  1.30871   -1.67279  -0.369394  -1.48513    0.433553   1.95225  
C  1.71517   -2.98226  -0.920756   1.98072    2.42297   -2.15747  
C  1.74069   -4.25741  -0.412712  -0.890449  -0.78077    1.65027  
C  2.3702    -5.32895  -1.02879   -0.263714   0.582688  -0.577478 
C  2.94658   -5.13225  -2.28724   -0.101444   0.859811   0.794734 
N  3.57474   -6.1982   -2.95719    0.120182  -0.104159  -0.945651 
O  3.5851    -7.27554  -2.41841    0.0523471 -0.774874   0.543842 
O  4.03602   -6.0028   -4.06766    0.0187262  0.262254   0.0749521
C  2.96098   -3.84564  -2.81815   -0.669825   0.611536   0.0405523
C  2.36009   -2.78945  -2.16096    0.234314  -0.425413  -0.224923 
C  1.43107    1.1796    1.35284    1.16979   -1.0613    -0.26614  
C  0.737174   2.17036   1.93398   -0.962318   1.44604    0.901173 
H -1.96734    3.14698   2.48218   -0.450483   0.229494   0.386991 
H -2.30607    4.00538   1.00128   -0.22235   -0.0221914 -0.220263 
H -2.30117    4.95042   2.488      0.352157  -0.540007  -0.148803 
H  0.353982   4.48659   3.81439   -0.343394   0.120586  -0.815193 
H  0.913069   5.5933    2.54876    1.7034     0.567143  -0.390249 
H -0.667708   5.78171   3.07542    0.0189986  0.03558    0.456188 
H  0.418969   4.18432  -0.788906  -0.18821    0.156461  -0.0041028
H  1.83381    2.46714  -1.73769   -0.373209  -0.195916  -0.0552501
H  2.61076   -0.196411 -1.05904    0.775296  -1.23823   -1.36192  
H  0.489362  -1.92289   0.284429  -0.602854   0.606286   0.682356 
H  1.2128    -4.45339   0.536246   0.39874    0.109971  -0.373594 
H  2.38728   -6.31536  -0.606294  -0.0777857 -0.0781218  0.189519 
H  3.34914   -3.62441  -3.77712    0.584561  -0.258874  -0.726536 
H  2.37442   -1.77473  -2.57522    0.0698388 -0.671201   0.0362173
H  1.67518    0.272821  1.91845   -0.164756   0.373884  -0.16827  
H  0.401752   2.00666   2.96781    0.130048   0.476724  -0.414288 
36
Energy=-232.380977928 Properties=species:S:1:pos:R:3:forces:R:3
C -6.44257  -1.96867   -0.27614   -0.868872  2.5333     1.09337   
N -5.66715  -1.47539   -1.39335   -3.67798   0.047596  -0.146936  
C -5.9978   -2.45952   -2.36223   -0.559359 -0.205764  -2.11069   
C -4.43147  -0.977129  -1.16267    2.65218   0.514186   0.643502  
C -3.39508  -1.82863   -0.718453   1.41764   1.28783   -0.255633  
C -2.17193  -1.29666   -0.249799  -1.44096  -0.289123  -0.661251  
C -1.93392   0.085904  -0.236923  -0.136401 -0.886471   0.348057  
C -0.687808  0.674197   0.223512  -0.468113  0.672802  -1.07697   
C  0.391291  0.0472541  0.716271  -1.04486  -0.639687  -0.180713  
C  1.64634   0.663684   0.974103  -1.00519   1.65981    0.179298  
C  1.72192   2.07697    1.07777    0.891061 -0.192758   0.204938  
C  2.92137   2.65324    1.40344    1.11063  -1.1142    -0.520036  
C  4.07479   1.84242    1.50586    0.282239  0.0902139  0.901763  
N  5.34551   2.42661    1.91692   -0.828374  1.13526   -0.936478  
O  5.29664   3.62179    2.18123    0.285845 -0.445669   0.230862  
O  6.36126   1.77334    1.86442   -0.167851 -0.292176   0.215339  
C  3.99283   0.461473   1.46031   -0.559256  0.532519   0.196481  
C  2.75208  -0.0946812  1.22574    1.29168   0.0108617  0.0686894 
C -2.95332   0.898137  -0.744181  -0.250837 -0.0571204 -0.408095  
C -4.14661   0.411757  -1.25677   -0.493442 -0.609361   0.851189  
H -6.16404  -1.48259    0.627558   0.235011  0.750606   0.97112   
H -6.16276  -2.94137   -0.196047   0.303373 -3.20193    0.909924  
H -7.56501  -1.88119   -0.343787   1.08967   0.173528  -0.468813  
H -6.88041  -3.07895   -2.07243    0.945063  0.368949  -0.257785  
H -6.31875  -1.91562   -3.24227   -0.134068  0.0701096 -0.755595  
H -5.18086  -3.08228   -2.67746    0.545066 -0.596508   0.0266827 
H -3.40496  -2.89624   -0.873318  -0.524165 -0.0402244  0.361798  
H -1.47478  -2.03759    0.0793604  0.515268  0.0770834  0.167622  
H -0.649362  1.72638   -0.102249   0.252485 -0.410551   0.515038  
H  0.2918   -1.01683    0.919453   0.220952  0.141882   0.00637682
H  0.901252  2.75268    0.981216  -0.517147 -0.170862  -0.100937  
H  3.08725   3.69231    1.49078   -0.156271  0.860523   0.149054  
H  4.83772  -0.124751   1.73392    0.448133 -0.32086   -0.138813  
H  2.68459  -1.14008    1.23602   -0.233346 -1.25372   -0.0652919 
H -2.79498   1.95915   -0.757449   0.071255  0.335979  -0.0548326 
H -4.93391   1.11094   -1.57847    0.508935 -0.536043   0.0977732 
36
Energy=-231.926780204 Properties=species:S:1:pos:R:3:forces:R:3
C  2.66113   1.09439    3.84141   -2.88005   -0.979102  -0.263589  
N  2.7969    1.32475    2.41945    2.50478   -1.41914    1.37777   
C  3.6469    2.46618    2.40036   -1.01297    1.93543   -1.84216   
C  1.72279   1.08305    1.63442   -2.45218    0.099337  -1.73285   
C  0.566217  1.88674    1.74804   -0.658168  -0.619978  -1.67929   
C -0.640581  1.51244    1.1138     1.56032    0.0644824  0.433748  
C -0.724203  0.352198   0.329482  -1.20907   -0.0675408  2.26261   
C -2.116    -0.188232   0.0421709  1.75215   -0.195709  -0.776333  
C -2.25312  -0.612946  -1.22319    0.263484   0.980032   0.276593  
C -3.51059  -1.00499   -1.79179    0.709751  -0.154569  -1.66313   
C -3.8385   -0.761234  -3.1508    -0.184522  -0.589845   0.426387  
C -4.93921  -1.3764    -3.68637   -1.22019   -0.15343    1.44304   
C -5.78644  -2.13505   -2.84678   -0.14919    0.372319  -0.9222    
N -6.9677   -2.77639   -3.4177     1.10756   -1.20564    0.235427  
O -7.16953  -3.88078   -2.92749   -0.608753   0.348427  -0.129971  
O -7.55559  -2.3292    -4.37459    0.225328   0.415973   0.351966  
C -5.43905  -2.41907   -1.5374     0.244893   0.145726  -0.717319  
C -4.27286  -1.86246   -1.05369   -1.44627   -0.465388  -0.0539251 
C  0.454292 -0.386563   0.182582  -0.0153865  0.159231  -0.35135   
C  1.66807  -0.0266608  0.748675  -0.1228     0.35048    0.965248  
H  2.49399   2.00818    4.35869   -0.514326   1.07852    0.714363  
H  3.58148   0.758767   4.10822    2.57058   -1.34043    1.31911   
H  1.85977   0.384453   4.19623    0.719144   0.439404  -0.869373  
H  3.74896   2.92598    1.38801    0.164771  -0.670882   0.479355  
H  3.07864   3.1871     2.9754     0.17312    1.3307     0.327867  
H  4.60395   2.38729    2.88244    0.380845  -0.667694  -0.086536  
H  0.582247  2.8847     2.15752    0.211973  -0.249123   0.562886  
H -1.4507    2.18757    1.29056   -0.589933  -0.0825597 -0.195486  
H -2.91198  -0.329576   0.791258   0.78262    0.667367  -0.388797  
H -1.3824   -0.523265  -1.86914   -0.364096   0.117787  -0.135206  
H -3.26465  -0.175082  -3.83382    0.578114   0.312625   0.164329  
H -5.27707  -1.25089   -4.67881   -0.0032933  0.206474  -0.877412  
H -5.99151  -3.14761   -0.992987  -0.396844  -0.132761   0.387399  
H -3.98917  -2.11471   -0.0772643  0.438998  -0.246914   1.09675   
H  0.423413 -1.27296   -0.421025  -0.0415311 -0.327727  -0.147766  
H  2.54129  -0.689655   0.648045  -0.518868   0.544108   0.00782955
36
Energy=-231.901557683 Properties=species:S:1:pos:R:3:forces:R:3
C  3.23165    3.20951   0.622136   0.900495  -3.40025    -1.20655    
N  2.09179    3.54837  -0.201764   3.39433    1.42891    -0.111576   
C  1.92994    4.9131    0.155884  -0.973078   2.19034    -1.33165    
C  1.09912    2.64021  -0.336821  -2.23979   -1.7978      0.176307   
C  0.29342    2.30004   0.772962  -1.22745   -0.951995   -1.03113    
C -0.586267   1.19471   0.717179   1.15552    1.21566    -0.268161   
C -0.711582   0.418854 -0.444995   0.255278   0.377286    1.28584    
C -1.66716   -0.67857  -0.487527  -0.303251   0.634055   -1.25618    
C -2.16896   -1.43167   0.503108   0.948892   1.07647     0.517068   
C -3.19077   -2.41413   0.385867   0.0498021  0.452722   -2.20025    
C -3.78821   -2.60401  -0.887263  -0.38613   -0.846794    0.41907    
C -4.71473   -3.60136  -1.04115   -0.73284   -0.119529    1.57948    
C -5.14208   -4.33123   0.0915159 -0.433297   0.0189364  -0.911217   
N -6.14173   -5.38282  -0.0745076  1.45328   -0.691766    0.269392   
O -5.92741   -6.33742   0.66273   -0.694383   0.103275   -0.058236   
O -6.96676   -5.36581  -0.957846   0.111389   0.526831    0.177403   
C -4.52176   -4.18575   1.32028    0.217797   0.00201243 -0.829927   
C -3.52391   -3.23814   1.42082   -0.83535   -0.715149    0.383113   
C  0.0499369  0.82063  -1.5472    -0.153028   0.312011   -0.193964   
C  0.886995   1.92634  -1.54694    0.765241  -0.16745     0.90653    
H  2.98267    2.46468   1.33891   -0.221476  -1.13534     0.73385    
H  3.41819    4.06874   1.12986    1.64953    1.22331     1.76084    
H  4.16348    2.84312   0.102962  -0.93225    0.309833   -0.0584154  
H  2.84786    5.3623    0.605703  -1.27158    0.0937009  -0.517642   
H  1.78744    5.44895  -0.774634  -0.312379   0.632859   -0.463781   
H  1.06593    5.12568   0.758277  -0.524765   0.0924595   0.670699   
H  0.171962   2.94386   1.63006    0.623611  -0.045241    0.122222   
H -1.12589    1.02395   1.62437   -0.446106  -0.386095    0.0640453  
H -2.08278   -0.709746 -1.50781    0.187605  -0.544881    0.466102   
H -1.76566   -1.26565   1.49973    0.0296899 -0.183953   -0.0575946  
H -3.53916   -2.06997  -1.7773     0.322481   0.378941   -0.000873446
H -5.22705   -3.81523  -1.93926   -0.21496   -0.0342079  -0.87825    
H -4.7286    -4.88053   2.09929   -0.269545  -0.109942    0.488223   
H -3.02572   -3.16081   2.33916    0.64639    0.25204     1.06987    
H -0.0338787  0.252853 -2.45362   -0.0801525 -0.167294   -0.306274   
H  1.50886    2.14702  -2.42829   -0.459518  -0.0239651   0.591622   
36
Energy=-231.634986631 Properties=species:S:1:pos:R:3:forces:R:3
C -2.3036    -5.29079   -1.33861    1.00466    0.0052453  0.692257  
N -2.04656   -4.24513   -2.30509   -1.94405   -3.78327   -0.565455  
C -1.43378   -5.03659   -3.31477    1.60363    1.75934   -2.61278   
C -1.66762   -3.03184   -1.84387    1.45667    2.35145    0.994534  
C -0.424461  -2.87838   -1.19004   -0.0205649  1.86924   -0.221494  
C -0.112616  -1.68533   -0.498577  -0.749565  -1.28877   -1.20123   
C -1.0089    -0.606608  -0.46216    1.04732   -1.17653    2.3987    
C -0.68009    0.403828   0.638392  -1.39843   -0.0743207 -1.84173   
C -1.27219    1.59592    0.469099   0.792959  -1.35183   -0.764631  
C -0.929046   2.73083    1.26801    0.16709    1.63123   -0.764995  
C -0.17086    3.82869    0.784576  -0.600681  -0.166975   0.47952   
C -0.0535116  4.94725    1.56681   -0.0867181 -0.59976    1.84806   
C -0.581726   4.93469    2.87795    0.627615   0.543391  -0.458448  
N -0.441504   6.12269    3.71554   -1.54322    0.0530027 -0.476288  
O -1.44807    6.33318    4.38129    0.619605   0.138048   0.330364  
O  0.492501   6.88396    3.61883    0.117011  -0.581043  -0.106403  
C -1.36763    3.88867    3.32964    0.234858   0.5598    -0.583769  
C -1.54756    2.81573    2.48099    0.234732   0.782369   1.10509   
C -2.2026    -0.764358  -1.17378    0.232125   0.324147  -0.105983  
C -2.52369   -1.89931   -1.90319    0.252074  -0.904284   0.551518  
H -2.70064   -6.14921   -1.82441   -0.42034   -0.58651   -0.487879  
H -3.03978   -4.90442   -0.755824  -2.15947    0.816206   2.51144   
H -1.44636   -5.6598    -0.705323  -0.266733   0.602725  -0.49468   
H -2.0503    -5.1925    -4.23253   -0.0246543 -0.0427715  0.761875  
H -0.601083  -4.42576   -3.64159    0.762076   0.0289834 -0.79905   
H -1.00935   -5.9643    -2.97742    0.0612779 -0.366592   0.0623184 
H  0.399087  -3.56186   -1.32597   -0.372893  -0.505835   0.235928  
H  0.8466    -1.69616   -0.0262065  0.219509   0.440477   0.349004  
H -0.0417608  0.191649   1.51143   -0.253672  -0.111799  -1.02719   
H -1.96389    1.68737   -0.365563   0.310437   0.416904   0.133969  
H  0.282677   3.89523   -0.17941   -0.0276974 -0.499197  -0.46526   
H  0.498377   5.80925    1.30758    0.444799   0.604034  -0.50003   
H -1.90965    3.99295    4.23943   -0.049857  -0.110708   0.565228  
H -2.17867    2.04581    2.80727   -0.682268  -1.00938    0.256006  
H -2.90268    0.0485832 -1.17332   -0.307145   0.184809  -0.00644778
H -3.5099    -1.98388   -2.38531    0.719521   0.0481626  0.207931  
36
Energy=-231.681733101 Properties=species:S:1:pos:R:3:forces:R:3
C -5.67452  -1.08265   3.00176   -0.54388    2.58598    -2.5269   
N -5.07007  -2.13111   2.20916   -3.23437    0.139107    1.33347  
C -5.19116  -3.22467   3.10697   -0.414084  -2.49544    -0.119797 
C -3.97644  -1.83691   1.47036    2.6441     0.675334   -1.21758  
C -2.75782  -1.51018   2.10653    0.863115  -0.133729   -1.53571  
C -1.6767   -0.975621  1.36886   -1.65318   -0.885047    0.525252 
C -1.76452  -0.779395 -0.0175285  0.100665   0.345064    1.65353  
C -0.500997 -0.215851 -0.559353  -0.364944  -0.684747   -1.02925  
C -0.145789  1.06771  -0.722478  -1.45972   -0.993678    0.752121 
C  1.04352   1.49767  -1.37248    0.245515  -1.38751    -0.937629 
C  1.66207   0.667986 -2.34349    0.419928   0.74009     0.0435763
C  2.76137   1.13847  -3.01208    0.714447   1.21274     0.994512 
C  3.32382   2.37918  -2.63451   -0.0377675  0.522579   -0.560516 
N  4.45737   2.93101  -3.36643    0.0552969 -1.63789    -0.385539 
O  4.62565   2.43953  -4.47586    0.035288   0.494601    0.252741 
O  5.21053   3.71557  -2.83873   -0.440803   0.214536    0.119154 
C  2.69113   3.21284  -1.72867   -0.213949  -0.582237   -0.499509 
C  1.53113   2.75069  -1.14165    0.980342   0.713287   -0.167167 
C -2.95951  -1.17383  -0.627937   0.522866  -0.0231996  -0.232978 
C -4.02353  -1.74589   0.0531495 -0.288162   0.705872    1.07224  
H -5.03779  -0.233837  3.06968    0.662182   1.16222    -0.182872 
H -5.73461  -1.49172   3.92908   -0.709563   0.395769    2.68925  
H -6.68013  -0.692195  2.67255    0.752668  -0.641125   -0.121973 
H -5.80939  -2.98203   4.00452    0.817743  -0.956912   -0.64116  
H -5.7556   -3.98399   2.57957   -0.240166  -0.7725     -0.133459 
H -4.26485  -3.68702   3.39466    0.728068  -0.13427     0.299867 
H -2.52546  -1.80542   3.11781   -0.505802   0.356574    0.226708 
H -0.817128 -0.748086  1.96276    0.537935   0.211574   -0.216575 
H  0.165452 -1.04395  -0.850526  -0.0757202  0.572223   -0.0485822
H -0.819276  1.81972  -0.31705    0.142759   0.0314659  -0.168617 
H  1.31281  -0.29113  -2.65575   -0.483831  -0.262146    0.232913 
H  3.30217   0.597078 -3.73958    0.175778  -0.584667   -0.649999 
H  3.02927   4.21496  -1.61127    0.28718    0.396986    0.308786 
H  1.03032   3.40083  -0.490472  -0.693243   0.649709    0.846425 
H -3.05128  -1.04618  -1.6892     0.0224203  0.00944111 -0.366456 
H -4.96086  -1.97153  -0.478519   0.650896   0.0399369   0.391717 
36
Energy=-231.61272444 Properties=species:S:1:pos:R:3:forces:R:3
C -6.0988   -1.16123   -2.2993     1.2948    -2.95916      1.01905   
N -5.91007  -0.418841  -1.0721    -3.46014   -2.66044     -0.776667  
C -7.02815   0.453179  -1.17898   -0.108367   2.51885      2.6074    
C -4.65148  -0.127661  -0.672675   2.54412    1.06836      0.482513  
C -3.85749   0.766263  -1.42565    1.17267    0.279547     1.44123   
C -2.47503   0.90339   -1.16353   -1.73668   -0.359626     0.153192  
C -1.85197   0.183149  -0.133308   0.862583  -0.274593    -2.56192   
C -0.330594  0.111064  -0.234264  -1.13072   -0.425551     1.52892   
C  0.267393 -0.0171735  0.96001   -1.17563    0.103304     0.2375    
C  1.6576   -0.051241   1.27714    0.758263  -1.28367     -2.0751    
C  2.4523   -0.889472   0.452716   0.738179   0.5983       0.360789  
C  3.81304  -0.87491    0.610808   0.252889   0.415975     1.67812   
C  4.38024  -0.124799   1.66622    0.457766  -0.723946    -0.891535  
N  5.83196  -0.133057   1.82708   -0.571053   1.68522     -0.0577531 
O  6.22414   0.786619   2.53496    0.487097  -0.62518      0.0780346 
O  6.54981  -0.858964   1.17977   -0.450571  -0.309479     0.196283  
C  3.61387   0.73482    2.43404    0.0752639 -0.326936    -0.774792  
C  2.25686   0.769924   2.18691    0.741024  -0.0268277    0.602728  
C -2.67723  -0.643294   0.636196   0.14974    0.275564     0.246421  
C -4.04461  -0.767864   0.441261  -0.215669  -0.087179    -1.03929   
H -5.1803   -1.56765   -2.64816    1.05596   -0.70005     -0.199406  
H -6.39027  -0.453657  -2.96658   -0.775223   1.24332     -2.8133    
H -6.83187  -2.01819   -2.28148    0.440831   0.889699     0.480055  
H -7.81326   0.312805  -0.397585   0.38688   -0.325318    -0.512538  
H -6.60245   1.42731   -0.971271  -0.294304   1.02662      0.219977  
H -7.46966   0.522385  -2.15615   -0.488965   0.000141549 -0.0459041 
H -4.27515   1.50053   -2.09669   -0.268439  -0.477494    -0.368533  
H -1.97707   1.59229   -1.81222    0.60298    0.105028    -0.00832514
H  0.243552  0.0999205 -1.17496   -0.813666   0.3656       0.57161   
H -0.381992 -0.0961562  1.82922    0.0185868  0.361882    -0.00462806
H  2.0907   -1.50551   -0.340467  -0.655846  -0.0740886   -0.114653  
H  4.49049  -1.46921    0.0606189  0.369524  -0.514144    -0.648889  
H  4.09284   1.42736    3.08469    0.127557   0.143857     0.51963   
H  1.68572   1.45339    2.73845   -0.834825   0.743216     0.61298   
H -2.23048  -1.19795    1.43855    0.124106  -0.247699     0.22394   
H -4.62345  -1.48753    1.0406     0.319293   0.576888    -0.367137  
36
Energy=-231.798322055 Properties=species:S:1:pos:R:3:forces:R:3
C  0.818337 -0.660274  -4.99664  -0.501961  -2.29639   -0.470104 
N -0.525026 -0.160688  -4.80019  -0.206984  -1.74399   -3.74021  
C -0.629164  0.802688  -5.84195   0.306549   2.34542    0.190674 
C -0.992416 -0.0163847 -3.53959  -0.65355    0.524409   2.71399  
C -0.419999  0.945077  -2.67679  -1.27701   -0.219977   1.13702  
C -0.727956  0.954092  -1.29701  -0.088863  -0.226566  -2.04288  
C -1.63017   0.0329876 -0.743949  1.47065    0.926018   0.0723923
C -1.70646   0.250728   0.738001 -1.07865   -0.453153  -0.344488 
C -1.25889  -0.577762   1.69383   0.467584  -0.472659  -1.68726  
C -1.46857  -0.486733   3.09902  -0.544098   2.42738   -0.139318 
C -1.81732   0.790217   3.6105   -0.246828  -0.509997   0.857021 
C -2.12553   0.908688   4.94009   0.751068  -1.32729    0.62768  
C -1.96983  -0.210049   5.79007  -0.896784   1.12914    0.082015 
N -2.31824  -0.0399481  7.19823   0.253626  -1.84423   -0.185969 
O -1.70295  -0.790731   7.94553  -0.128394   0.580641   0.0244155
O -3.26035   0.641533   7.52878   0.343796   0.447119  -0.32689  
C -1.6844   -1.46656    5.28457  -0.396847   0.786181   0.0363459
C -1.47293  -1.57232    3.9252    0.208016  -0.210024   0.909488 
C -2.22991  -0.863099  -1.63476  -0.213618   0.155906   0.569926 
C -1.99057  -0.872142  -3.00074   1.26083    0.04287   -0.182812 
H  0.960685 -1.57791   -4.47875   0.0267276 -1.09134    0.595967 
H  1.40834   0.0348353 -4.54988   2.64824    2.0146     1.09376  
H  1.15423  -0.845766  -6.05723  -0.804274   0.100849   1.04091  
H -0.75302   1.83621   -5.438    -0.393873  -0.376726  -0.294107 
H  0.356652  0.797597  -6.29078  -0.156477   0.779179  -0.626905 
H -1.32257   0.61953   -6.6421   -0.799512  -0.264406   0.0310736
H  0.12217   1.8065    -3.03438   0.457506  -0.38385   -0.272764 
H -0.217294  1.71342   -0.74384  -0.0662973  0.120857   0.587448 
H -2.24268   1.18223    0.981816  0.19508   -0.575319  -0.0144241
H -0.653899 -1.42169    1.36943  -0.314813  -0.191805  -0.0542476
H -1.92272   1.68324    3.03537   0.196444   0.0329078 -0.54213  
H -2.38232   1.81269    5.4214   -0.302478   0.844436   0.116417 
H -1.76615  -2.31868    5.91669   0.25402   -0.408366   0.307002 
H -1.30121  -2.53089    3.53896   0.260322  -1.08849   -0.603115 
H -2.93292  -1.57203   -1.24211  -0.275677  -0.195169   0.164937 
H -2.4458   -1.64855   -3.63489   0.246524   0.621829   0.369136 
36
Energy=-231.451059695 Properties=species:S:1:pos:R:3:forces:R:3
C -5.23442   1.47708   -3.26717    0.982803  -3.03031    -1.01062  
N -5.51461   1.11696   -1.89436   -2.19443    0.00566906 -2.31749  
C -6.51294   2.0749    -1.57405   -1.75923    0.34282     0.818676 
C -4.48632   0.765241  -1.08981    2.45651   -0.313632    1.69624  
C -3.51512   1.72285   -0.720687   0.687312  -1.03354     1.26293  
C -2.31701   1.32951   -0.08152   -2.09986    0.159121   -0.666457 
C -2.06439  -0.0140298  0.233745   0.887429   1.8403     -0.551747 
C -0.669756 -0.112703   0.800268  -0.999801  -0.989844    0.187501 
C  0.295422 -0.910398   0.318151  -1.96199   -0.172682   -0.146856 
C  1.46     -1.26498    1.07491    0.729118  -1.10635    -0.963954 
C  1.95389  -2.59321    1.15058    0.246479   0.807893   -0.0611823
C  3.19213  -2.80855    1.69575    0.498597   1.43802     1.36138  
C  3.89066  -1.7265     2.27842   -0.118959  -0.120951    0.0494143
N  5.21431  -1.92168    2.86035    0.594598  -0.923036   -1.05445  
O  6.10603  -1.83187    2.0252    -0.228034   0.218594    0.599363 
O  5.37666  -2.2663     4.00758   -0.443756   0.391122   -0.230194 
C  3.43682  -0.424608   2.15622    0.120787  -0.865605   -0.229515 
C  2.23026  -0.229051   1.51611    0.966317   0.0890062   0.931491 
C -3.07326  -0.928854  -0.0848274  0.520341  -0.117975    0.398824 
C -4.28114  -0.575918  -0.667676   0.225287   0.778282   -0.97885  
H -4.21698   1.29151   -3.51399    1.11519   -0.537108   -0.305504 
H -5.37218   2.48285   -3.28461    0.0552708  2.84241    -1.2324   
H -5.8464    0.977035  -4.07186    0.168107   0.20761     1.05201  
H -6.63515   2.8433    -2.37487   -0.0979711 -0.12853     1.14161  
H -7.45293   1.53679   -1.56151   -0.716173  -0.0806655   0.125988 
H -6.42186   2.53947   -0.609441   0.32376    0.289215    0.556091 
H -3.70104   2.78537   -0.739331  -0.118001  -0.0196907  -0.667954 
H -1.65143   2.13966    0.128224   0.515729  -0.0357668   0.273583 
H -0.523779  0.489063   1.712     -0.0552431 -0.508851   -0.422995 
H  0.104076 -1.39064   -0.639044   0.0480973 -0.319875    0.303832 
H  1.46826  -3.46067    0.761928  -0.583505   0.0071248  -0.302034 
H  3.64339  -3.756      1.81204    0.11754   -0.892737   -0.145216 
H  4.07427   0.382346   2.42983    0.122652   0.449803    0.347858 
H  1.91059   0.760026   1.3855    -0.485556   1.09601    -0.236561 
H -2.91281  -1.9622     0.154841   0.0687398 -0.346318    0.141157 
H -5.00409  -1.35574   -0.953003   0.411843   0.580468    0.276027 
36
Energy=-232.179234614 Properties=species:S:1:pos:R:3:forces:R:3
C -1.17241   -4.49713  -3.2916      0.473194   1.20617    -0.592668 
N -2.39108   -3.86737  -2.83137    -0.400372  -3.08717    -1.7249   
C -3.19687   -3.87932  -4.00359    -0.348264   1.49566    -1.62651  
C -2.28629   -2.83807  -1.96076     0.381222   2.55466     1.56678  
C -1.68771   -1.6242   -2.3666     -0.474705   0.827478    1.54971  
C -1.35711   -0.627948 -1.41954    -0.505699  -1.41413    -0.803971 
C -1.63689   -0.79571  -0.0550296   0.55157    0.208436   -1.41733  
C -1.33363    0.27529   0.883584   -0.986461   0.0338375   0.817981 
C -0.404231   1.24152   0.829347    0.428482  -1.53213    -0.919076 
C -0.0846012  2.24872   1.80218    -1.11511    1.33284    -1.25829  
C -0.0326063  3.58766   1.33486     0.191457  -0.00420511  0.841887 
C  0.0117298  4.60643   2.24972     0.858867  -0.679722    1.43077  
C  0.129148   4.29889   3.62446    -1.04015    0.449517    0.0830288
N  0.0995477  5.38159   4.60041     1.35173    0.207081   -0.739837 
O  0.535804   6.45557   4.20423    -0.540925  -0.291973    0.216416 
O -0.213335   5.14429   5.74367    -0.273461  -0.11501    -0.0932677
C  0.0226211  2.99791   4.08483    -0.256433   0.490072   -0.6181   
C -0.117999   1.99942   3.14301     0.28451    0.387471    0.934263 
C -2.28912   -1.97908   0.306131   -0.377578   0.0787061  -0.0528474
C -2.67261   -2.95767  -0.598612    0.997511  -0.295125   -0.606491 
H -1.39975   -5.38682  -3.8276     -0.162853  -0.823378   -0.224825 
H -0.703514  -4.77127  -2.43378     2.13863   -0.780378    2.45204  
H -0.478001  -3.90368  -3.95318    -0.591716   0.032851    0.528633 
H -3.25922   -2.86574  -4.46776    -0.423642  -0.325516    0.20456  
H -2.62277   -4.47048  -4.70661    -0.67473    0.0906383  -0.649225 
H -4.16797   -4.33639  -3.9521     -0.611422   0.104827    0.59101  
H -1.6157    -1.32124  -3.3995      0.364304  -0.525817   -0.118327 
H -0.889627   0.235177 -1.84359     0.102143   0.51344     0.295039 
H -2.13879    0.286093  1.6361      0.746317   0.231889    0.231001 
H  0.293044   1.20693  -0.00496491 -0.0799004  0.0392415  -0.101975 
H -0.084078   3.8925    0.313184   -0.0560211 -0.427672   -0.507246 
H  0.0671832  5.6326    2.00739    -0.110741   0.772517   -0.448915 
H -0.081848   2.8162    5.12811     0.210728  -0.158395    0.499703 
H -0.24313    1.02084   3.49549    -0.12454   -1.23571     0.240829 
H -2.52614   -2.12999   1.34152    -0.12042   -0.0047891   0.341792 
H -3.12287   -3.8955   -0.238166    0.194488   0.643782   -0.321634 
36
Energy=-231.48404063 Properties=species:S:1:pos:R:3:forces:R:3
C -6.50813   0.85458  -0.693363    0.535214  -3.12675    1.50357   
N -5.74229   1.68941   0.206296   -4.01961   -0.499932   0.194037  
C -6.38164   2.93011  -0.0608298   1.29945    2.50683    2.13776   
C -4.41888   1.44962   0.345863    2.90169   -0.222906  -0.0974513 
C -3.53908   1.67679  -0.736189    1.3992    -0.154887   1.02019   
C -2.20313   1.21635  -0.691918   -1.96269    0.744765   0.530716  
C -1.69795   0.547572  0.43317     0.0409777  0.16089   -2.02421   
C -0.291122  0.100872  0.128214    0.0580452 -0.260475   1.33164   
C  0.140923 -1.1685    0.176695   -2.2186     0.682923   0.760993  
C  1.47133  -1.69473   0.175895    1.01501    0.826232  -2.53507   
C  2.09575  -1.74317  -1.09752     0.677535  -0.201862   0.68942   
C  3.42712  -2.05788  -1.16998     0.477797  -1.17657    1.44601   
C  4.11267  -2.4453    0.00399389  0.370668   1.09312   -0.454852  
N  5.54491  -2.70551  -0.0863389  -0.310328  -1.51032    0.0263358 
O  5.87048  -3.59837  -0.859344   -0.083785   0.806431   0.0956321 
O  6.29432  -2.1559    0.686681   -0.200306   0.247237  -0.110296  
C  3.52155  -2.34505   1.25153     0.227513   0.369031  -0.898082  
C  2.20588  -1.93226   1.30067     0.435627  -0.519992   0.17616   
C -2.57366   0.396453  1.51321     0.661201  -0.0847269  0.00622888
C -3.87483   0.876093  1.52657    -0.580811  -0.30486   -1.08266   
H -5.87353   0.234283 -1.27905     0.758823  -0.916756  -0.484897  
H -6.94463   1.52163  -1.32216    -1.87125    0.831909  -2.15613   
H -7.28106   0.169697 -0.239928    0.676034   0.737342   0.0805059 
H -7.32848   3.10236   0.505301    0.446093  -0.573036  -0.478753  
H -5.69169   3.67214   0.322122    0.151164   0.863269   0.268053  
H -6.5135    3.15474  -1.1033     -0.191792   0.339909  -0.588029  
H -3.77024   2.34509  -1.55093    -0.538022  -0.364888  -0.162251  
H -1.64201   1.42832  -1.57711     0.571768  -0.120688  -0.0877489 
H  0.393433  0.939399 -0.0789992  -0.250068  -0.549288   0.218609  
H -0.616206 -1.94183   0.287076   -0.158368   0.0458861  0.303332  
H  1.63316  -1.4957   -2.02713    -0.642519   0.184097  -0.0340666 
H  3.98067  -2.13511  -2.06577     0.238589   0.126822  -0.870897  
H  4.11769  -2.45434   2.1262      0.157457  -0.269931   0.457752  
H  1.77454  -1.81436   2.24807    -0.683564   0.155562   1.06753   
H -2.21151  -0.101252  2.39192     0.169504  -0.139697   0.30971   
H -4.53169   0.663773  2.38426     0.442339   0.275313  -0.558788  
36
Energy=-233.421420732 Properties=species:S:1:pos:R:3:forces:R:3
C  4.09867    4.76671   1.46197   0.0802404   0.464625  -0.366833 
N  2.97226    4.11374   2.07155   0.376635    2.25252    1.82633  
C  2.14923    5.00136   2.88434  -0.193221   -0.958421   0.0341063
C  2.46506    2.94901   1.61291  -0.633745   -1.81003   -0.0364461
C  2.1443     2.77472   0.255831 -0.333166   -0.249057   0.05634  
C  1.60259    1.58452  -0.192723  0.00258842 -0.139732  -0.535367 
C  1.375      0.517089  0.683773 -0.543306   -0.0647021 -0.52333  
C  0.83772   -0.773975  0.273576  0.593492    0.315036   0.0683771
C  0.45776   -1.09956  -0.976957  0.0544424  -0.205858   0.0724057
C  0.0675708 -2.41386  -1.43352  -0.20608    -0.0575908  0.0876389
C  0.118515  -3.58165  -0.643451  0.37407     1.2502    -0.46447  
C -0.230751  -4.77694  -1.18192  -0.121762   -0.87673    0.517472 
C -0.681204  -4.86051  -2.47954  -0.770667    0.0393287 -1.33759  
N -1.09168   -6.12327  -3.0254   -0.4354     -0.0446044 -0.632145 
O -0.988854  -7.09723  -2.31173   0.125359   -0.323458   0.262778 
O -1.55485   -6.17546  -4.16524   0.474232    0.404561   0.815723 
C -0.808086  -3.71891  -3.28884   0.397751   -0.696286  -0.0910563
C -0.394386  -2.53392  -2.75483   0.216828    1.17707   -0.376867 
C  1.64192    0.723697  2.03346   0.316046   -0.273342  -0.145487 
C  2.23203    1.8572    2.51455  -0.100397    0.891853  -0.652146 
H  4.97797    4.20741   1.76167   0.500209    0.106934   0.0317786
H  4.22538    5.85585   1.75095  -0.386987   -1.38702   -0.297957 
H  3.99183    4.66753   0.386927  0.326248    0.390905  -0.396047 
H  1.40404    4.3789    3.38241   0.175999    0.129389   0.398932 
H  2.72866    5.61515   3.57807   0.00485017 -0.407217   0.020163 
H  1.58254    5.66212   2.24961  -0.252017    0.576105  -0.469521 
H  2.20666    3.62731  -0.42095   0.195663   -0.327073   0.162607 
H  1.34383    1.43751  -1.25183   0.211557    0.34129    0.570166 
H  0.881342  -1.52117   1.06632  -0.215845    0.114696  -0.272733 
H  0.437403  -0.334019 -1.74771  -0.0120735  -0.114494   0.163077 
H  0.536333  -3.51268   0.332182  0.0121331  -0.0836454  0.546856 
H -0.188515  -5.67189  -0.576412  0.0452926  -0.0822611 -0.110745 
H -1.11509   -3.83558  -4.32884  -0.0150721   0.100553   0.431661 
H -0.36614   -1.61696  -3.37029  -0.223806   -0.618586   0.291546 
H  1.4461    -0.099716  2.68051  -0.059991   -0.358137   0.555268 
H  2.47537    1.86745   3.57036   0.0198986   0.523172  -0.204489 
36
Energy=-232.568986888 Properties=species:S:1:pos:R:3:forces:R:3
C  5.56737   3.88515  -0.911992  -0.202555   0.0868893 -0.853482  
N  4.36419   3.73772  -0.138151   0.376357   1.38019    0.244663  
C  3.80682   4.98007   0.385673   0.619765  -0.726915   0.644621  
C  3.56393   2.65923  -0.281884  -1.30921   -1.82521    0.408201  
C  3.11697   2.24338  -1.54767   -0.367885  -0.132825   0.257251  
C  2.27793   1.15203  -1.67492   -0.37204   -0.89572   -0.459485  
C  1.86494   0.422036 -0.55421   -0.56084   -0.0936884  1.27302   
C  0.927052 -0.704041 -0.473763  -0.252723  -0.260369  -1.62753   
C  0.23026  -1.21991   0.557044  -0.659292   1.37048    1.90758   
C -0.868641 -2.18797   0.707535   0.781099  -0.769203  -2.14944   
C -2.04983  -2.2533    1.47633    2.08068    0.914756  -0.199174  
C -2.8733   -3.32512   1.35916   -0.910825  -0.218028   0.173957  
C -2.59632  -4.33183   0.462764  -0.157732  -0.402106  -1.0167    
N -3.50809  -5.42883   0.299418  -0.935772  -0.193956   0.511063  
O -3.0301   -6.49565  -0.0198314  0.212514  -0.198445  -0.282031  
O -4.70887  -5.27485   0.525057   1.10598    0.344539  -0.0911435 
C -1.465    -4.28487  -0.369255  -0.361743  -0.834311   0.562753  
C -0.614027 -3.23301  -0.196196   0.594169  -0.296823  -0.528917  
C  2.2669    0.879704  0.696608   0.618978   0.112924   0.0484588 
C  3.14163   1.91388   0.869381   0.128056   0.691215  -0.836952  
H  5.63526   4.94544  -1.12877    0.368674   0.16228   -0.442381  
H  5.60576   3.29689  -1.88063   -0.157318   0.537614   1.1715    
H  6.40363   3.62211  -0.272894   0.392375  -0.250622  -0.0861361 
H  4.56426   5.36897   1.06823    0.0215433  0.570477  -0.171854  
H  3.49711   5.70567  -0.370179   0.252886  -0.0582925 -0.137089  
H  2.9543    4.76386   1.00784   -0.438998  -0.254352   0.0701014 
H  3.33277   2.86172  -2.41941    0.118008  -0.321484   0.254823  
H  1.91833   0.819277 -2.65993    0.218856   0.305234   0.388274  
H  0.797747 -1.0775   -1.48986   -0.538775  -0.348688   0.122016  
H  0.372565 -0.81658   1.55584    0.333211   0.592976   0.00240167
H -2.21289  -1.50555   2.2149    -0.276512   0.49916    0.314998  
H -3.7769   -3.37568   1.95104    0.0194796 -0.0965814  0.0108042 
H -1.25183  -5.12955  -1.02541   -0.133123   0.366072   0.124919  
H  0.346386 -3.18882  -0.74031   -0.809319  -0.16387    0.178934  
H  1.92666   0.314498  1.53316    0.0501307 -0.0475873  0.540954  
H  3.45355   2.12143   1.88608    0.151901   0.454272  -0.328986  
36
Energy=-233.127397275 Properties=species:S:1:pos:R:3:forces:R:3
C -0.706967   0.856225   5.5298   -0.640306    0.159605  -0.3197    
N -0.272347  -0.205646   4.66305  -0.926563   -0.649936   1.69879   
C -0.831102  -1.51432    4.98395   0.9513      0.0876745 -0.0320987 
C  0.189483   0.0415567  3.41814   1.24214     0.0710133 -2.0211    
C -0.529111   0.846336   2.51765   0.198247   -0.328695  -0.149902  
C -0.0543608  1.06901    1.23849   0.273724    0.560947  -0.757636  
C  1.15851    0.516727   0.810274 -0.428106   -1.23149    0.237463  
C  1.71656    0.598969  -0.540884 -0.625618    1.05125   -0.605184  
C  1.78047   -0.317117  -1.52623  -0.366833    0.396481   0.81961   
C  2.17254   -0.0696067 -2.89528   0.571613    0.125697  -0.261339  
C  2.24422    1.20486   -3.49622  -0.478053   -1.07787    0.996886  
C  2.61541    1.31847   -4.7962    0.273496    0.834667  -0.576147  
C  2.97029    0.207943  -5.52729   0.545023   -1.18889   -0.533214  
N  3.4047     0.346549  -6.88857   0.268519   -0.62605   -0.612955  
O  3.68073    1.46133   -7.27532  -0.05472     0.34774   -0.0427252 
O  3.51267   -0.653499  -7.59902  -0.248625    0.60573    0.884955  
C  2.97417   -1.07672   -4.95811  -0.4093      0.353476  -0.767453  
C  2.53904   -1.18297   -3.66974  -0.41041    -0.860673   0.884685  
C  1.8297    -0.32513    1.69139   0.103524    0.328197  -0.0914896 
C  1.43276   -0.527201   2.98217  -1.16481     0.362762   0.438455  
H -0.951289   0.375001   6.4703   -0.198957    0.20752    0.209734  
H -1.60327    1.44477    5.16095   0.781937   -0.484883   0.332508  
H  0.136971   1.51559    5.70294  -0.0299096   0.362959  -0.0692519 
H -0.18538   -1.92103    5.76399  -0.417753   -0.256129   0.470174  
H -1.88743   -1.50495    5.26289   0.161194    0.215268   0.103761  
H -0.714198  -2.18297    4.14736  -0.0357371  -0.123912  -0.507456  
H -1.5267     1.19201    2.78996   0.438321    0.0688357 -0.00294235
H -0.609732   1.6939     0.523393  0.142307   -0.32976    0.442174  
H  1.99287    1.63929   -0.714144  0.13869    -0.122368  -0.531162  
H  1.48553   -1.3432    -1.32449   0.0411874   0.126366   0.131707  
H  1.89828    2.04402   -2.94187   0.00428497  0.506786   0.243733  
H  2.66717    2.2955    -5.25675  -0.0570941  -0.0464311 -0.128667  
H  3.20747   -1.93655   -5.58718   0.0489121   0.314726   0.30385   
H  2.41518   -2.17318   -3.19589   0.294619    0.548947  -0.373198  
H  2.7424    -0.743549   1.33511   0.520106   -0.366879  -0.0612727 
H  2.08528   -1.13045    3.60215  -0.506345    0.0573249  0.246406  
36
Energy=-233.07859508 Properties=species:S:1:pos:R:3:forces:R:3
C -1.27786    3.97967   3.39466   -0.336851   -0.335707   -0.00910815
N  0.0846527  3.62895   3.09703    0.0344033   2.61094     0.523017  
C  1.08071    4.25588   3.95765    0.136035   -0.517994   -0.754909  
C  0.403465   2.52814   2.38233    0.886097   -1.34995    -1.58443   
C -0.0967707  1.26119   2.72805    0.496824    0.0759575  -0.0463001 
C  0.259418   0.140747  2.00074    0.0728454  -0.916744   -0.490967  
C  1.11048    0.236979  0.893551  -0.355444    0.619617    0.0758272 
C  1.57202   -0.804471 -0.0273835 -0.0933041  -0.929631    0.177758  
C  1.20111   -0.999415 -1.30747    0.284168    0.469206    0.718273  
C  1.71152   -2.01892  -2.1955     0.132513   -0.422414   -0.137779  
C  2.83744   -2.826    -1.9282    -0.876655    1.23996     0.0710146 
C  3.24638   -3.73926  -2.84437    0.65999    -0.798628    0.120348  
C  2.54796   -3.92374  -4.01564   -0.744108   -0.556784   -0.582945  
N  2.9528    -4.93922  -4.94643    0.921439   -0.478811   -0.00703917
O  2.4798    -4.88345  -6.06073   -0.262768   -0.0341787  -0.257807  
O  3.78122   -5.78733  -4.61336   -0.723913    0.861385    0.146336  
C  1.38559   -3.18819  -4.30233    0.790857   -0.189146   -0.467268  
C  1.0224    -2.23071  -3.40129   -0.752713    1.04239     0.180518  
C  1.64471    1.48722   0.598454  -0.419675   -0.0585409  -0.270749  
C  1.27712    2.63038   1.24851   -0.543001   -0.0604633   1.17759   
H -1.72974    3.08868   3.81625   -0.799309   -0.0690847   0.0954664 
H -1.90007    4.34221   2.51875    0.910746   -0.378605    0.744546  
H -1.24022    4.73392   4.17355   -0.311709    0.196083   -0.109383  
H  2.06136    3.95777   3.58309    0.0402497   0.427625   -0.105014  
H  0.963256   5.33913   4.03831    0.0966052  -0.14131    -0.337689  
H  1.02226    3.84045   4.94994   -0.17213    -0.19379     0.761718  
H -0.667309   1.1462    3.65006   -0.00839299  0.0512065  -0.433031  
H -0.122553  -0.856801  2.26395    0.0945109   0.553397   -0.0253465 
H  2.31264   -1.44442   0.452815  -0.131791   -0.215295   -0.287005  
H  0.46999   -0.335844 -1.76097   -0.0113302  -0.0701095   0.218838  
H  3.4078    -2.62239  -1.05389    0.273283   -0.0988254   0.477493  
H  4.11125   -4.35532  -2.63984    0.0453606  -0.00636497 -0.142343  
H  0.893868  -3.32475  -5.26618    0.0662215  -0.0194907   0.440458  
H  0.182787  -1.54506  -3.61419    0.392124   -0.610756    0.0599403 
H  2.30068    1.52967  -0.23996    0.411982    0.219182   -0.453987  
H  1.69034    3.55811   0.870841  -0.203161    0.0856681   0.513965  
36
Energy=-232.659042386 Properties=species:S:1:pos:R:3:forces:R:3
C  4.32105    1.71067    4.73887   0.273708   -0.0822754  0.0725487
N  3.9562     2.14795    3.41882   0.409834    2.70311    0.85355  
C  4.76658    3.22815    2.86667  -0.0321954  -0.41479    0.453081 
C  3.24262    1.38467    2.56302  -1.53254    -0.77699   -1.28676  
C  3.61633    0.0602665  2.27803  -0.132968    0.210366  -0.342285 
C  2.88915   -0.699241   1.38048  -0.528111   -0.8696    -0.459249 
C  1.75477   -0.180176   0.745509 -0.631888    0.962094  -0.479016 
C  0.896618  -0.788041  -0.278592  0.68461    -1.25117   -0.21275  
C -0.0608281 -0.26662   -1.06956   1.59403     0.950963   0.175114 
C -0.733406  -0.82616   -2.2372   -0.561329   -1.59705   -0.0269829
C -0.314368  -0.924171  -3.58082   0.103603    0.931943   1.96359  
C -1.09194   -1.57088   -4.48514  -0.140735   -0.236933  -1.00619  
C -2.26607   -2.17631   -4.0997   -0.55884    -0.620079   0.33838  
N -3.04261   -2.90886   -5.05981  -0.541072    0.266604  -1.0455   
O -3.61844   -3.90092   -4.66898  -0.0139182  -0.134763   0.233795 
O -3.13805   -2.49159   -6.21448   0.536021   -0.107682   1.08072  
C -2.69753   -2.1597    -2.76258  -0.490999    0.0499162 -1.00434  
C -1.938     -1.45299   -1.87703  -0.110645    0.441351   0.946076 
C  1.43074    1.1502     0.991854  0.0364286   0.110904   0.645765 
C  2.08084    1.92047    1.91303   1.00134    -0.315679   0.314247 
H  3.43601    1.25856    5.17259  -0.112274   -0.0306547  0.320849 
H  4.70203    2.53068    5.42314  -0.494535   -0.821544  -1.06925  
H  5.06873    0.933217   4.62263   0.575589   -0.237749   0.583771 
H  5.7077     2.78905    2.53153   0.180726    0.146491  -0.592163 
H  4.27211    3.82352    2.09545   0.0265843  -0.471953   0.0134228
H  5.03776    3.88857    3.67347  -0.059511    0.441235   0.351935 
H  4.55697   -0.325303   2.67221  -0.438841    0.0398215  0.0619659
H  3.17403   -1.73573    1.14634   0.00998159  0.500895   0.194299 
H  1.20647   -1.82905   -0.373187 -0.414161   -0.0948816 -0.560462 
H -0.337683   0.778192  -0.958905  0.0319148   0.0522227  0.138981 
H  0.556597  -0.390799  -3.87768   0.607213    0.0598888 -0.177079 
H -0.771318  -1.64289   -5.51537  -0.110684    0.0295502 -0.0426978
H -3.66141   -2.6026    -2.50911   0.431331    0.0358691 -0.0120884
H -2.27405   -1.30913   -0.834543  0.17236    -0.319591  -0.649493 
H  0.571664   1.52415    0.48471  -0.295709    0.467003  -0.0149085
H  1.68126    2.91283    2.08512   0.525679   -0.0168327  0.239139 
36
Energy=-232.811362994 Properties=species:S:1:pos:R:3:forces:R:3
C  6.71178   2.07762    0.254553   0.159332   -0.632317  -0.462977 
N  5.37039   2.54127    0.022053   0.928005    0.896852  -0.110702 
C  5.27453   3.84251   -0.630077  -0.422582   -0.163258   1.06961  
C  4.32838   1.68346   -0.0286718 -2.02505    -0.979962   0.32484  
C  4.35607   0.546774  -0.854566  -0.422257    0.115039  -0.0255325
C  3.2709   -0.307719  -0.913513  -0.503278   -0.944391  -0.0371071
C  2.12521  -0.0768544 -0.143094  -0.931466    0.75654    0.478628 
C  0.85534  -0.812554  -0.11506    0.700358   -0.840226  -1.23259  
C -0.346009 -0.506719   0.411659   0.803907    0.597236  -0.773964 
C -1.59224  -1.22269    0.224823  -0.274505   -0.986076   0.22089  
C -2.08594  -1.75859   -0.983315   1.13348     1.10502    1.03802  
C -3.25259  -2.45109   -0.987896  -0.750937   -0.507818  -0.592297 
C -3.94066  -2.68007    0.18164   -0.147682   -0.234177   0.810942 
N -5.14228  -3.4656     0.161266  -1.38134     0.100001  -0.312968 
O -5.16913  -4.46414    0.847348   0.23556    -0.0293764  0.170894 
O -6.10664  -3.08472   -0.503137   1.21782    -0.0886086  0.294118 
C -3.46047  -2.22007    1.41944   -0.943128   -0.176646  -0.519884 
C -2.3198   -1.47239    1.4004     0.639688    0.89978    0.617984 
C  2.08811   1.08279    0.624647   0.534063    0.0597887  0.345856 
C  3.15501   1.92389    0.761705   0.779577   -0.0305608 -0.774971 
H  7.27754   2.40036   -0.612377   0.730868   -0.248181  -0.194807 
H  6.83407   0.958718   0.392053  -0.463356    1.34919   -0.103637 
H  7.09324   2.61175    1.11836    0.26986    -0.123869   0.342596 
H  5.29351   4.57446    0.179071   0.458793    0.514963  -0.216131 
H  6.03402   4.02697   -1.39354    0.120068   -0.140124   0.264072 
H  4.30682   3.95822   -1.08918   -0.398343   -0.196921  -0.273345 
H  5.18826   0.409416  -1.54553   -0.146176   -0.0635338  0.402352 
H  3.2792   -1.19849   -1.55906    0.134285    0.472313   0.222253 
H  1.00561  -1.72331   -0.695227  -0.66125    -0.187993   0.0909938
H -0.466084  0.415266   0.973841   0.00549195 -0.19362    0.0983866
H -1.58254  -1.51227   -1.88726    0.353328   -0.0897142 -0.485939 
H -3.63168  -2.85889   -1.91491   -0.10848     0.062244   0.0034366
H -4.06416  -2.37386    2.31463    0.364054   -0.0403656 -0.255049 
H -1.94561  -0.990489   2.32136   -0.270416   -0.49791   -0.463152 
H  1.199     1.24156    1.18972   -0.186583    0.354413   0.372232 
H  3.03935   2.74548    1.45861    0.468291    0.112262  -0.333047 
36
Energy=-233.163048631 Properties=species:S:1:pos:R:3:forces:R:3
C  5.51562   -3.76296     1.2448    0.210325   -0.0498358 -0.586351  
N  5.25535   -2.3495      1.28276   1.99498    -0.294531   0.584922  
C  6.4286    -1.49037     1.17065  -0.379533   -0.301646  -0.201711  
C  4.04077   -1.8328      0.996389 -1.91391     1.18945    0.137133  
C  3.34902   -2.19424    -0.172275  0.0305491   0.36768    0.105366  
C  2.11762   -1.63702    -0.462783 -0.929121   -0.0118035 -0.209393  
C  1.51842   -0.714317    0.402679  1.10213     0.704641  -0.271706  
C  0.269246   0.00662188  0.153986 -0.709067   -0.621203  -0.815643  
C  0.0530006  1.24768    -0.322684  0.431216   -0.633997   0.41567   
C -1.22726    1.81319    -0.682582 -0.418535    0.0863114  0.121557  
C -2.45912    1.13555    -0.564962  1.45676     0.141037  -0.228288  
C -3.60164    1.73352    -0.986556 -0.962929   -0.309105   0.173087  
C -3.58299    3.01567    -1.48599  -0.157919    1.06594    0.0901331 
N -4.80882    3.65918    -1.86639  -0.82266    -0.508731  -0.300293  
O -4.72316    4.76997    -2.34319   0.0240492   0.359421  -0.0271134 
O -5.88013    3.06391    -1.74624   1.07778     0.193695   0.147976  
C -2.3914     3.75579    -1.56759  -0.667885   -0.197353  -0.573589  
C -1.24253    3.11971    -1.19877   1.29499     0.0789579  0.00522999
C  2.24009   -0.321452    1.52537  -0.33967    -0.203541  -0.00338072
C  3.42999   -0.886282    1.8854    0.665266   -0.736979  -0.812595  
H  5.93066   -4.01427     2.21454   0.329824   -0.395879   0.146929  
H  6.23236   -4.09011     0.42929  -0.735115    0.323176   0.666736  
H  4.56557   -4.27741     1.14618   0.00138501 -0.186884  -0.166211  
H  6.34953   -0.943142    0.229833  0.0295733   0.529943   0.148932  
H  6.58716   -0.839452    2.03371  -0.237855    0.0843806 -0.159589  
H  7.30058   -2.1132      1.05945   0.340723   -0.297383   0.170132  
H  3.84495   -2.82161    -0.913419 -0.231473    0.004305   0.365244  
H  1.56831   -1.90908    -1.3763    0.410756    0.0804237  0.39447   
H -0.550268  -0.698834    0.293179 -0.313026    0.363329  -0.141261  
H  0.893051   1.92249    -0.462229  0.0203292  -0.208726   0.00234485
H -2.44823    0.121146   -0.245491 -0.155977   -0.431659   0.321151  
H -4.54493    1.21213    -0.898729 -0.0598704   0.0631061 -0.120963  
H -2.41103    4.74724    -2.02158   0.0389495  -0.318871   0.316247  
H -0.25962    3.6044     -1.33793  -0.696163   -0.103259   0.166556  
H  1.76732    0.39252     2.15922  -0.105446    0.447778   0.450457  
H  3.85444   -0.564683    2.82905   0.376568   -0.272184  -0.312182  
36
Energy=-232.895221165 Properties=species:S:1:pos:R:3:forces:R:3
C  3.20877   -3.12899   -4.30814  -0.159133  -0.566554    0.446975   
N  2.11464   -2.19858   -4.23575  -0.0130485 -0.808082   -1.6375     
C  1.0367    -2.41559   -5.19338   0.0660125  0.371197    0.689123   
C  1.88391   -1.46874   -3.12296  -0.378747   1.7778      1.35604    
C  1.80672   -2.07139   -1.85576  -0.303496   0.249109    0.000631625
C  1.54507   -1.31303   -0.72985   0.0247802  0.00270411  0.580253   
C  1.36759    0.0728092 -0.815835 -0.739634  -0.553177    0.132937   
C  1.09633    0.925178   0.334991  0.363981  -0.0637476   0.840005   
C  0.642469   0.516362   1.53544   1.28507   -1.15846    -0.378273   
C  0.640672   1.17434    2.84009  -0.509951   1.71        0.0456299  
C  1.60452    1.21074    3.86975  -0.900735  -0.965607   -1.72993    
C  1.38886    1.975      4.96977   0.387839   0.294362    0.936781   
C  0.260471   2.75557    5.07528  -1.03938    1.00166    -0.335905   
N  0.0617852  3.59779    6.2208   -0.295022   0.911737    0.188424   
O  0.679875   3.32024    7.22551   0.174779  -0.174401    0.199947   
O -0.687692   4.57193    6.1445    0.487962  -1.05687    -0.32138    
C -0.700274   2.80153    4.05098  -0.052181  -0.0466954   1.02594    
C -0.501076   1.98093    2.97979  -0.600361  -0.303556   -0.738772   
C  1.38807    0.647487  -2.08268   0.420921   0.1556      0.393519   
C  1.70135   -0.0483556 -3.21501  -0.0741439 -1.18479     0.0668919  
H  2.95174   -3.80521   -5.1159    0.288845  -0.39888     0.0183365  
H  3.4078    -3.72452   -3.36394  -0.231182   0.703727   -0.919589   
H  4.09478   -2.57779   -4.60502   0.447746  -0.0494577   0.169809   
H  0.139715  -1.94322   -4.7895    0.0732544  0.318158   -0.368534   
H  1.27993   -2.08062   -6.2045   -0.0264289  0.235738    0.129294   
H  0.803239  -3.46634   -5.23852  -0.0603227 -0.653628   -0.113529   
H  1.8286    -3.15886   -1.77987   0.234517   0.356236   -0.0123126  
H  1.47845   -1.77385    0.266891  0.0844677  0.0644405  -0.622869   
H  1.43489    1.94906    0.17471  -0.219319  -0.0930209   0.306578   
H  0.324609  -0.514392   1.66597   0.0234258 -0.172127   -0.346454   
H  2.43444    0.54854    3.80734   0.610044  -0.155208   -0.0819661  
H  2.12685    1.99991    5.75978  -0.0836168  0.00127559  0.0845414  
H -1.60719    3.38913    4.19828   0.389126  -0.102484   -0.148444   
H -1.26814    1.88742    2.19032   0.482258   0.289078    0.490739   
H  1.23584    1.70124   -2.12095  -0.107995   0.62014    -0.227437   
H  1.7762     0.524256  -4.13184  -0.0503253 -0.556208   -0.1195     
36
Energy=-232.320210987 Properties=species:S:1:pos:R:3:forces:R:3
C  6.08381   -2.9994     1.02048   -0.271838   -0.280726  -0.533853  
N  5.44746   -1.82087    1.54413    2.28539    -0.919033   1.42652   
C  6.36698   -0.84705    2.12077   -0.991345    0.0718369  0.410728  
C  4.2064    -1.44703    1.16437   -2.23076     0.674978   0.0866926 
C  3.86404   -1.31894   -0.192582  -0.0532093   0.267592   0.330296  
C  2.59632   -0.911095  -0.563755  -0.754116    0.127073  -0.401656  
C  1.61594   -0.631996   0.395623   1.16498     0.845506   0.225808  
C  0.278475  -0.131623   0.0874363 -1.02098     0.289489  -1.2595    
C -0.0857319  1.06861   -0.403472   1.74529    -0.94097   -0.78304   
C -1.32161    1.50156   -1.04929   -1.71395    -0.378725   0.718258  
C -1.75077    1.40379   -2.38973    1.70346     0.0692059  1.63093   
C -2.99807    1.81419   -2.731     -0.95184     0.0653075 -0.687366  
C -3.87154    2.28264   -1.77638   -0.393245   -0.415309   1.03128   
N -5.21081    2.65786   -2.13258   -1.37422    -0.292729  -0.852472  
O -5.46587    3.84252   -2.12557    0.136478    0.10927    0.244124  
O -6.0293     1.79963   -2.46424    1.24441     0.538221   0.44866   
C -3.51402    2.34301   -0.418861  -0.648472    0.798593  -0.837419  
C -2.23671    1.98626   -0.0999059  0.727026    0.0868845  0.745685  
C  1.98564   -0.705912   1.73481   -0.42516    -0.378956  -0.288862  
C  3.20417   -1.16063    2.15067    0.981051   -0.128267  -0.846845  
H  6.07257   -2.8886    -0.0581375  0.191993   -0.66897   -0.567949  
H  5.60889   -3.98901    1.30494    0.306       1.19798   -0.111493  
H  7.11761   -2.96472    1.34764   -0.0115622  -0.466308   0.0184689 
H  5.94901   -0.571491   3.09041    0.463862    0.0194035  0.377834  
H  7.39938   -1.1992     2.18289   -0.456213   -0.0787304  0.18028   
H  6.36042    0.0632024  1.54455    0.111593    0.511876  -0.533468  
H  4.64096   -1.42062   -0.950796  -0.312983   -0.194591   0.219009  
H  2.31762   -0.803426  -1.62254    0.277368   -0.0613296  0.490346  
H -0.434728  -0.952331   0.167606  -0.346762    0.332456  -0.131661  
H  0.652311   1.86207   -0.482525   0.38091    -0.162383   0.133119  
H -1.04214    1.10875   -3.12593    0.264402   -0.362139  -0.427526  
H -3.32503    1.74163   -3.7592    -0.00854142  0.0735352 -0.00695674
H -4.21519    2.77311    0.297268   0.258762   -0.296632  -0.166814  
H -1.85651    2.11091    0.929809  -0.445853   -0.203021  -0.577758  
H  1.22478   -0.474399   2.4437    -0.31928     0.161307   0.556411  
H  3.34579   -1.2614     3.22018    0.487355   -0.0116945 -0.259796  
36
Energy=-232.642607816 Properties=species:S:1:pos:R:3:forces:R:3
C -1.38138  -2.98105  -4.36114  -0.416335   -0.187402  -0.0556244 
N -0.700722 -1.73788  -4.12035  -0.808015    0.515874  -2.70299   
C -1.08999  -0.674845 -5.04042   1.03691    -0.262962  -0.00816068
C -0.148813 -1.42287  -2.92855   1.32733     0.523164   1.72739   
C -0.877688 -1.53505  -1.73228   0.2701      0.308588  -0.0399782 
C -0.305703 -1.18473  -0.523418  0.272956   -0.101235   0.897739  
C  1.01526  -0.726916 -0.45341  -0.554522    1.04565   -0.830233  
C  1.69628  -0.237889  0.746796 -0.17914     0.152098   1.56202   
C  1.97864   1.01567   1.15062   0.386265   -0.615749  -1.76137   
C  2.62944   1.54555   2.34642  -0.00729975 -0.78492    1.46605   
C  4.00237   1.57523   2.67     -1.58866    -0.585993  -1.14279   
C  4.39298   1.90661   3.92629   0.866065    0.532231   0.544924  
C  3.4679    2.26177   4.88116  -0.965548    0.423968   0.584937  
N  3.90089   2.65409   6.19252  -0.42298     0.0173802  1.09965   
O  4.94982   3.25465   6.27962   0.273305   -0.0609    -0.186554  
O  3.19096   2.40352   7.16705   0.315612    0.0568628 -1.15294   
C  2.09349   2.3069    4.59258   0.634951   -0.283365   0.834416  
C  1.7109    1.91113   3.34458  -0.906694   -0.148489  -0.780876  
C  1.70519  -0.564941 -1.65064   0.0568662  -0.270438   0.32886   
C  1.20534  -0.952807 -2.86069  -1.25316    -0.342394  -0.19295   
H -0.634636 -3.76318  -4.28082   0.0393542  -0.429556  -0.160739  
H -1.89607  -3.05031  -5.36915   0.728376    0.360939   1.24916   
H -2.09675  -3.1204   -3.55752  -0.601122   -0.465126  -0.0551836 
H -0.594851 -0.914251 -5.98295  -0.477575    0.0860777 -0.454462  
H -2.16761  -0.529305 -5.14662   0.0322513  -0.281712   0.00283931
H -0.657534  0.260819 -4.72715   0.103937    0.380967   0.345808  
H -1.9393   -1.77991  -1.77526   0.400287   -0.13386    0.0488364 
H -0.867379 -1.26452   0.41915   0.137379    0.0357865 -0.547646  
H  1.85332  -1.09453   1.40266   0.305741    0.347746   0.422156  
H  1.79846   1.84932   0.477511 -0.344389   -0.144998  -0.349791  
H  4.69907   1.22917   1.94471   0.439813   -0.0530743 -0.389737  
H  5.44539   1.92617   4.17413  -0.0150726  -0.0603194  0.111107  
H  1.38931   2.53863   5.39252   0.229791    0.0187352 -0.348269  
H  0.641039  1.82015   3.08474   0.640281    0.222143   0.252123  
H  2.70335  -0.201345 -1.56993   0.575797    0.258707  -0.138556  
H  1.86957  -0.862652 -3.712    -0.532854   -0.0744303 -0.179174  
36
Energy=-233.031896581 Properties=species:S:1:pos:R:3:forces:R:3
C  1.5692   -2.49417   -4.51732  -0.258084   0.597155   -0.203338  
N  1.89746  -2.00006   -3.19416   0.531342  -0.760154   -1.02478   
C  3.26451  -1.98655   -2.78497   0.936769   0.948643   -0.291582  
C  0.930831 -1.45169   -2.41719  -0.467546   0.481458    1.52784   
C  0.716636 -1.95201   -1.10663  -0.0386652  1.44591    -0.505194  
C -0.167011 -1.33559   -0.241361  0.426691   0.22411    -0.85309   
C -0.901216 -0.21389   -0.626626  0.541277  -0.188917   -0.329722  
C -1.81983   0.511898   0.198158  0.287126  -0.101999   -0.962966  
C -2.34796   0.135202   1.35168   0.503086  -1.50816     0.910269  
C -3.15644   0.931629   2.20009  -0.618807   0.089194    0.803896  
C -3.41563   2.2768     1.92666  -0.595727   0.48828     0.535039  
C -4.18046   3.07498    2.77061   0.666394  -0.873048   -1.38075   
C -4.77656   2.49491    3.85885   1.09827   -1.29106    -0.426661  
N -5.49029   3.24258    4.74047  -1.02529    2.25315     0.876073  
O -5.84458   4.36559    4.38504  -0.0755467 -0.278863    0.0440792 
O -5.68099   2.81838    5.85718  -0.323834  -0.369348    0.662476  
C -4.54154   1.16346    4.16189   0.568569  -1.30585    -0.930086  
C -3.7245    0.359559   3.36368  -0.78157    2.09285    -0.191384  
C -0.612545  0.268032  -1.915    -1.62954    1.34425     0.510956  
C  0.254425 -0.265876  -2.79123   0.272473  -2.04342    -0.336406  
H  0.493236 -2.31696   -4.65949   0.340378   0.169891   -0.192735  
H  1.6705   -3.57262   -4.51248   0.373579  -0.35816    -0.252114  
H  2.15152  -2.04808   -5.38527  -0.474894  -0.345939    1.09757   
H  3.76052  -2.92988   -2.49423  -0.507591   0.192499   -0.188644  
H  3.80381  -1.50958   -3.61122   0.413347  -0.62617    -0.483381  
H  3.47389  -1.21276   -2.03669  -0.58183   -0.474148    0.589135  
H  1.3265   -2.70013   -0.66765   0.413743  -0.718      -0.241271  
H -0.132482 -1.71108    0.735781 -0.542579  -0.313249    1.21783   
H -2.18714   1.41567   -0.214506  0.0297876  0.815255   -0.489925  
H -2.07706  -0.861213   1.7156   -0.158971   0.303432    0.116487  
H -3.06115   2.71589    1.02401   0.333508   0.228901   -0.31006   
H -4.37997   4.08412    2.52875  -0.0555138  0.790854   -0.110029  
H -5.11743   0.743417   4.9479   -0.0802093 -0.341407    0.705916  
H -3.59288  -0.662155   3.56185   0.153244  -0.950315    0.305839  
H -1.15499   1.16159   -2.21804   0.0561947  0.00595834  0.00236345
H  0.314975  0.0641964 -3.80637   0.270418   0.376419   -0.201653  
36
Energy=-232.438268319 Properties=species:S:1:pos:R:3:forces:R:3
C  0.176482  -1.36357   -5.54552  -0.367822  -0.145797    0.0875111 
N  0.200833  -0.209276  -4.66747  -0.534417  -0.782501   -2.01319   
C  0.33489    1.11236   -5.21413   2.39185    0.334569   -0.230224  
C -0.191018  -0.36575   -3.37878  -0.356925   0.743408    1.91047   
C  0.669354   0.0482927 -2.32897  -1.49323   -0.0434135  -0.251378  
C  0.25255    0.0255113 -1.01168  -0.469632  -0.0226054  -1.02598   
C -1.0185    -0.426772  -0.657342  0.4932     1.16188    -0.561918  
C -1.55005   -0.296471   0.677003 -0.174857  -1.34281    -0.682313  
C -1.08404    0.3043     1.76021   1.86326    1.22203    -0.483201  
C -1.68955    0.344279   3.04088  -1.20778   -0.440466    0.744254  
C -0.975204   0.606448   4.21237  -0.348731   0.148464    0.349092  
C -1.57668    0.613208   5.46637   0.670531   0.0959163  -1.36729   
C -2.93436    0.449098   5.54279   0.966531  -0.52562    -1.83853   
N -3.53024    0.403184   6.76334  -1.43322   -1.04472     2.68413   
O -3.15937   -0.45189    7.56603   0.245475   0.613874   -0.448425  
O -4.47135    1.13383    6.9727   -0.461978   0.506088    0.0723272 
C -3.67538    0.186255   4.40191   0.195012   0.450085   -1.22465   
C -3.08227    0.110854   3.13957   0.826236   0.524428    2.11654   
C -1.84488   -0.776081  -1.73926  -1.31741   -0.760207    1.99015   
C -1.5112    -0.747912  -3.04016   1.96961   -0.584862   -0.742989  
H  0.823284  -2.12594   -5.08752  -0.430824  -0.0908712   0.0238574 
H  0.691661  -1.07809   -6.45461  -0.228726  -0.00269449 -0.350107  
H -0.836642  -1.81524   -5.79256   0.931046   0.544992    0.273922  
H -0.401859   1.92898   -5.11042  -0.125483  -0.958423    0.224256  
H  1.28796    1.39612   -4.75352  -0.0595222  1.22328     0.460507  
H  0.702189   1.07459   -6.24669  -0.845689  -0.264101   -0.195015  
H  1.59076    0.544484  -2.49968   0.668554  -0.0505587  -0.544386  
H  0.921485   0.484349  -0.34912   0.607586   0.137803    1.21707   
H -2.36217   -0.961229   0.820418 -1.10373   -0.361204    0.075115  
H -0.161935   0.883094   1.64447  -0.145675  -0.093295    0.202151  
H  0.0586935  0.855085   4.16273   0.576997  -0.0239499  -0.171818  
H -1.01738    0.83666    6.33466   0.478591   0.0573789   0.638531  
H -4.7311     0.181088   4.50845  -0.734977  -0.332894   -0.02636   
H -3.65159   -0.0315132  2.27003  -0.625234  -0.195747   -0.682747  
H -2.85069   -1.10127   -1.48018  -0.0324273  0.0715409  -0.00662406
H -2.13731   -1.16748   -3.79849  -0.38619    0.231007   -0.222732  
36
Energy=-232.106922555 Properties=species:S:1:pos:R:3:forces:R:3
C -3.07862   0.204269 -5.44055  -0.521553   -0.800896   0.0752348
N -3.54522   0.78644  -4.19692  -0.639031    0.492232  -0.682599 
C -4.79943   1.47025  -4.1142   -0.772907    0.557915  -2.17712  
C -2.87849   0.553307 -3.03939   0.5587      0.0807602  1.80548  
C -2.42429   1.64804  -2.25899  -0.716274   -1.56572    0.252879 
C -1.85845   1.45249  -1.01356  -0.0556367  -0.921077   0.0563335
C -1.68827   0.173625 -0.48324  -0.242802   -1.06813   -1.07349  
C -1.05839  -0.403158  0.703918 -0.51209     1.57497    0.235066 
C  0.179104 -0.20279   1.12804   1.11567     1.05177   -1.38308  
C  0.67634  -0.41203   2.43852  -0.184503   -0.893688   1.3114   
C  2.03473  -0.577053  2.71953   0.0419538   0.130849   0.563914 
C  2.50644  -0.811314  4.00676  -0.414668    0.362285  -1.2894   
C  1.61479  -0.785699  5.04616  -1.15507    -0.543583  -1.94598  
N  2.01159  -1.10552   6.30638   1.19399     0.851456   3.12501  
O  1.81949  -0.248084  7.16713  -0.302968   -0.386196  -0.117025 
O  2.61017  -2.1332    6.52762   0.0457849  -0.422492  -0.281227 
C  0.259747 -0.625408  4.80533  -0.622508    0.741357  -1.04764  
C -0.243437 -0.45313   3.51379   2.13697    -0.105018   0.805986 
C -2.2011   -0.868133 -1.27522   0.54189    -1.02722    1.24219  
C -2.78753  -0.742559 -2.47722   0.515329    1.38344   -1.56738  
H -2.73029  -0.806575 -5.1833   -0.236308   -0.0683282 -0.44323  
H -2.18654   0.727087 -5.76334   0.120887    0.413335  -0.378069 
H -3.83113   0.148261 -6.29028   0.761198    0.178968   1.30807  
H -4.96604   2.27206  -3.37273   0.616836   -0.678857  -0.289929 
H -4.88854   1.86603  -5.13226  -0.124687    1.06192    0.0389818
H -5.67954   0.817502 -4.15707   0.00719859 -0.577925   0.975306 
H -2.63985   2.65776  -2.50051  -0.0417028   0.494776  -0.666671 
H -1.69421   2.33895  -0.48046   0.73304     0.803627   0.94955  
H -1.69805  -0.939482  1.35599  -0.783325   -0.490103   0.332211 
H  0.883315  0.22647   0.407978 -0.0801032   0.0692179  0.264269 
H  2.75602  -0.480944  1.94254   0.253817   -0.0717927 -0.534539 
H  3.54152  -0.910298  4.19514   0.778456   -0.200696   0.0880915
H -0.365012 -0.501195  5.65395  -0.603977   -0.216996   0.490571 
H -1.26215  -0.275041  3.33769  -0.952032    0.0876376 -0.015096 
H -2.10373  -1.86949  -0.860091 -0.0439451   0.0173674 -0.0399543
H -3.0196   -1.58786  -3.08937  -0.41562    -0.315167   0.0118933
36
Energy=-230.51907607 Properties=species:S:1:pos:R:3:forces:R:3
C -3.17699   2.62365   -4.68777   -0.703043    0.505985   0.579169
N -1.85463   2.56103   -4.09457   -1.38938     1.52588   -2.48395 
C -0.955024  3.60202   -4.49565    2.46723    -0.869868   0.505233
C -1.59443   1.67394   -3.10254    1.19709    -0.676031   1.03473 
C -0.530791  0.746564  -3.25221   -0.851637    0.820159   1.26064 
C -0.153353 -0.0825602 -2.21317   -0.157938    0.15844    1.18784 
C -0.815433 -0.0600073 -0.985643  -2.15199     2.69181    3.20344 
C -0.716002 -0.364886   0.56555    3.11492    -2.41868   -3.63892 
C -1.35467  -0.423646   1.72317   -2.04953     1.81389   -1.40607 
C -1.09213  -1.30822    2.79873    1.56197    -0.471743   1.37698 
C -2.08929  -2.07876    3.40153    0.232333   -0.0952409  0.333193
C -1.8291   -2.93179    4.46875   -0.275257    0.53282   -1.39906 
C -0.532222 -3.09002    4.88003    0.243508    1.61856   -1.15205 
N -0.228515 -3.86505    5.95374   -0.585021   -2.13425    2.02994 
O -0.920288 -4.86393    6.14524    0.214414    0.227756  -0.119497
O  0.641938 -3.51486    6.71731    0.65138     0.166576   0.134623
C  0.482899 -2.34177    4.30603    0.0759498   0.750209  -1.30269 
C  0.234782 -1.43129    3.27627   -1.30426    -1.6548     0.973122
C -1.82572   0.910998  -0.876314  -1.01921    -0.226298   0.536611
C -2.21942   1.76477   -1.83576   -0.450194   -0.289549  -2.26206 
H -3.82374   3.02761   -3.89541   -0.541524    0.355332  -0.424319
H -3.54319   1.61777   -4.85346   -0.00731913 -0.268774  -0.412937
H -3.29102   3.24462   -5.63267    0.588498   -0.801747   1.29196 
H -1.26328   4.61292   -4.81735   -0.556865   -0.939446   0.401417
H -0.248431  3.66519   -3.66033   -0.144267    0.830162   0.409946
H -0.25041   3.18129   -5.22299   -0.199778    0.284852  -1.00563 
H  0.127526  0.752641  -4.08342   -0.0246467   0.0600106 -0.797017
H  0.727877 -0.617427  -2.3985     0.933693   -1.12236    0.130713
H  0.197996 -0.896823   0.505087   1.25732    -1.27718    0.947085
H -2.22426   0.231219   1.83993   -0.335464   -0.522563   0.115648
H -3.08243  -2.06066    3.01868   -0.523953    0.256897  -0.191378
H -2.59779  -3.52052    4.89205   -0.600314   -0.364845   0.384136
H  1.47595  -2.589      4.58645    0.709114    0.184907   0.340925
H  1.01128  -0.907433   2.80391    0.757533    0.549294  -0.324275
H -2.33042   0.96177    0.0866074 -0.0874278   0.280587  -0.451482
H -3.0919    2.37424   -1.73354   -0.0459449   0.519246   0.19397 
36
Energy=-231.184366261 Properties=species:S:1:pos:R:3:forces:R:3
C -6.62646   1.52933  -0.163733  -0.865926  -0.309796  -0.312748 
N -6.05558   0.221052  0.102635  -1.46992    1.71045    1.02066  
C -6.91801  -0.915619  0.161343   0.503945  -1.42196   -0.585213 
C -4.70579   0.128891  0.193941   1.52827   -1.22169    0.667652 
C -4.11739  -0.408207  1.36828    0.363153   0.0134968 -1.79802  
C -2.75702  -0.638239  1.44565    0.812225  -0.0218021 -0.982172 
C -1.90456  -0.330614  0.385285   0.158712   1.35725   -2.69392  
C -0.471959 -0.363913 -0.161092  -0.677112  -1.88503    3.28082  
C  0.487298  0.532487 -0.32758   -1.6972     2.1568     0.0371287
C  1.88461   0.316051 -0.232924   1.44243   -1.18052   -1.09247  
C  2.75043   1.22627   0.378034   0.273073  -0.219902  -0.0874771
C  4.12331   1.01575   0.450245  -1.36421    0.111122   0.047899 
C  4.62958  -0.170119 -0.0117976 -2.07243    0.409932  -1.09552  
N  5.97178  -0.381554 -0.0522004  3.04743   -1.10528    1.38581  
O  6.38745  -1.34052   0.596334  -0.146453   0.045762  -0.502133 
O  6.70723   0.398225 -0.612924  -0.125587   0.339435  -0.324915 
C  3.80105  -1.09631  -0.624601  -1.33829   -0.286972   0.304711 
C  2.42885  -0.877105 -0.765915   1.65242    1.12548    1.271    
C -2.54619   0.150416 -0.769012   0.886314   0.514152  -0.585856 
C -3.86343   0.367361 -0.91832   -1.69527    0.748253   1.37179  
H -7.709     1.34489  -0.222089   0.157506   0.447726   0.254401 
H -6.3416    1.80699  -1.17126    0.220943   0.623777  -0.256555 
H -6.4193    2.38574   0.553968   0.047351  -1.30593   -0.565182 
H -7.92333  -0.846723  0.614116   0.722382   0.458807  -0.103311 
H -6.98623  -1.28859  -0.866896  -0.888493   0.142219  -0.508092 
H -6.38573  -1.78164   0.572682  -0.0117437  0.343009   0.801729 
H -4.68692  -0.811582  2.16656   -0.664079   0.1672     0.432928 
H -2.46575  -1.1639    2.30346    0.942578  -0.322357   1.0774   
H -0.169042 -1.37872  -0.140782   0.643736  -1.16825    0.186822 
H  0.171224  1.56836  -0.488019   0.149263   0.0399323  0.622642 
H  2.36221   2.09803   0.849799  -0.339775   0.489693   0.0725639
H  4.75328   1.70996   0.937972   0.444928   0.60724    0.270904 
H  4.22866  -2.03876  -0.858793   0.231932  -0.577186  -0.532124 
H  1.79371  -1.60297  -1.17849   -0.460329  -0.662489  -0.557164 
H -1.89718   0.365366 -1.61584   -0.261011   0.0309395 -0.0633122
H -4.26484   0.873508 -1.77026   -0.150759  -0.193511  -0.460687 
36
Energy=-230.512623643 Properties=species:S:1:pos:R:3:forces:R:3
C -3.82437    4.88795   1.64879    0.378152  -0.124673   0.0194554
N -3.19435    4.43288   0.424308   0.189473   0.216679   0.775219 
C -2.61947    5.34175  -0.52357   -1.48824    2.15823   -0.154692 
C -2.9221     3.11281   0.275857   0.683319  -1.78075   -0.878749 
C -3.3922     2.42465  -0.872712   1.09881   -0.0919478  1.25405  
C -3.02537    1.11598  -1.12235    0.886769  -0.369369   0.496415 
C -2.20003    0.410857 -0.246391   4.46666    1.27073    0.960695 
C -1.11397   -0.731492 -0.340218  -4.06352   -0.280044  -1.92854  
C  0.0986821 -1.21256  -0.117799  -0.312709   3.57891    0.994452 
C  0.496336  -2.57146  -0.175509   0.657611  -2.18056   -1.03623  
C  0.52848   -3.38964   0.956287   0.0872066 -0.178701  -0.400981 
C  0.935688  -4.71847   0.90402   -0.65864    0.981704  -0.0822094
C  1.22537   -5.2675   -0.31693    0.0654537  2.53799   -0.488916 
N  1.70129   -6.53587  -0.422525   0.0257727 -3.71336    0.608005 
O  0.898797  -7.44481  -0.215553   0.275251   0.396107  -0.160147 
O  2.87715   -6.73396  -0.626221   0.245678   0.30781   -0.33235  
C  1.20494   -4.48619  -1.46103   -0.53725    1.0755    -0.135986 
C  0.861435  -3.13287  -1.42267   -0.214437  -1.3742     1.7904   
C -1.72377    1.15569   0.846256   0.270186  -1.0406     0.964316 
C -2.01768    2.43569   1.12857   -2.16505    0.925642   0.0361453
H -4.60284    4.153     1.90006    0.420919   0.0257429  0.161566 
H -4.36942    5.79362   1.41211    0.105742   0.442628   0.121894 
H -3.15       5.05797   2.54754   -0.519656  -0.140804  -0.967566 
H -2.04964    5.00543  -1.40823   -0.470191  -0.439944   0.981965 
H -3.52328    5.87919  -0.832271  -0.156185   0.265789  -1.27335  
H -2.11545    6.20009  -0.0634347  0.888737  -0.519276   0.411015 
H -3.89657    2.90923  -1.66966   -0.587125   0.565558  -0.108201 
H -3.3196     0.767469 -2.0652    -0.315571  -0.982611  -1.00668  
H -1.80728   -1.39354  -0.790799  -0.226223  -2.19748   -0.507973 
H  0.858005  -0.498787  0.217805   0.0742722 -0.207022   0.220973 
H  0.192478  -3.01595   1.89474   -0.0547688  0.378412   0.454117 
H  0.929297  -5.32192   1.77148    0.0769231 -0.393719   0.70098  
H  1.32716   -4.99071  -2.38647    0.387592  -0.106218  -0.70919  
H  0.790981  -2.55649  -2.29635    0.0307869  0.521906  -0.850591 
H -1.05328    0.627961  1.52188    0.0209925  0.185577  -0.0544123
H -1.74005    2.89359   2.05397    0.433255   0.286362   0.125105 
36
Energy=-231.323921774 Properties=species:S:1:pos:R:3:forces:R:3
C -6.09829   -1.15518    2.6587     0.357612  -0.270048   1.04657  
N -5.30065    0.0559717  2.61983   -0.690539  -0.0366444  0.332088 
C -5.53996    1.13928    3.52828   -2.62053    0.39779    0.251144 
C -4.18504    0.111249   1.851      1.60882    0.676356  -0.970292 
C -4.05819    1.13014    0.871444   0.979594  -0.9303     1.23696  
C -2.88466    1.29731    0.161256   1.0638    -0.600438   0.293088 
C -1.78742    0.45915    0.359342   0.341432  -2.15487    1.13906  
C -0.376536   0.150088  -0.0895398 -1.02502    2.72288   -0.950898 
C  0.0970068 -0.615065  -1.05996   -2.23335   -1.37694   -0.301993 
C  1.29684   -0.424132  -1.7895     2.16745   -0.0559994  0.40731  
C  1.35961   -0.533462  -3.18073    0.362598   0.0146682 -0.0340243
C  2.54434   -0.36304   -3.88904   -1.47616    0.2676     0.703741 
C  3.66811    0.0173024 -3.20453   -1.35751   -0.853601   1.14767  
N  4.84755    0.100237  -3.87612    3.04154    0.807135  -0.0373602
O  5.85542   -0.301171  -3.2964    -0.38825   -0.0760222 -0.253126 
O  4.88841    0.670244  -4.94232   -0.239156  -0.0799597 -0.776729 
C  3.64361    0.134752  -1.82416   -0.979038   0.171456   0.883184 
C  2.48028   -0.0948417 -1.08599    0.396454   0.275493  -2.34692  
C -1.95043   -0.498467   1.37515    1.13312   -0.634358  -0.326205 
C -3.05129   -0.692337   2.12014   -2.18778    0.148633  -0.503423 
H -5.49769   -1.86892    3.2411    -0.564702  -0.425751   0.335368 
H -6.14615   -1.58456    1.66538   -0.289244   0.197137  -0.304667 
H -7.14095   -1.07534    3.1036     1.42098    0.319264  -0.557974 
H -4.87064    2.01372    3.61652   -0.0265606 -1.04733   -0.518299 
H -6.53151    1.45003    3.18      -0.263201   1.34246   -0.0527897
H -5.85545    0.812837   4.52648    0.981441  -0.429737   0.340467 
H -4.77057    1.90614    0.75028   -0.807192   0.100333  -0.0015022
H -2.86646    2.16421   -0.42625    0.406074   0.759792  -1.1779   
H  0.29142    0.867212   0.312422   0.73708    0.925182   0.291617 
H -0.536299  -1.44686   -1.3851    -0.130538   0.431572  -0.453051 
H  0.472976  -0.71018   -3.74277   -0.52982   -0.292904  -0.136588 
H  2.55975   -0.429115  -4.94359    0.0156177 -0.162703  -0.785759 
H  4.50937    0.54006   -1.36362    0.645305  -0.0703954  0.490146 
H  2.44826    0.0496227 -0.0474326  0.105756   0.0319653  0.977697 
H -1.0912    -1.13959    1.56277   -0.0994915 -0.0326842  0.12247  
H -3.15817   -1.5337     2.77114    0.143402  -0.0590269  0.490908 
36
Energy=-231.482549565 Properties=species:S:1:pos:R:3:forces:R:3
C -6.87845    0.651795   0.0971291 -0.302574  -0.840026  -0.873864   
N -5.97716   -0.148275   0.90505   -2.35912    0.454302   0.00459599 
C -6.52763   -1.16212    1.76129   -0.300831   1.23689    2.1562     
C -4.64078   -0.0955882  0.681278   1.9873    -0.418747   0.487164   
C -3.76537    0.254163   1.74198   -0.126215  -1.14439   -1.4366     
C -2.39364    0.191563   1.5873     0.347556  -0.390489  -0.976198   
C -1.8135    -0.193373   0.378595  -1.09762   -0.0822975 -1.64195    
C -0.48057   -0.319147  -0.263708   0.351669   0.106291   2.11846    
C  0.366796   0.634752  -0.615092  -1.71117    1.80881    0.311016   
C  1.77373    0.522162  -0.741999   1.6849    -0.960238  -1.30582    
C  2.65958    1.40738   -0.123076   0.166476  -0.192707  -0.225321   
C  4.03908    1.30287   -0.265848  -1.36667   -0.185641   0.40007    
C  4.54701    0.238199  -0.96194   -2.41085    0.439897  -0.326259   
N  5.88997    0.168762  -1.1615     3.21876   -0.870052  -1.62996    
O  6.33158    0.519759  -2.25456   -0.46206    0.0645637  0.700114   
O  6.5796    -0.345017  -0.310729   0.220465   0.112048   0.575735   
C  3.69872   -0.65945   -1.58999   -0.990611  -0.256122   0.264876   
C  2.30945   -0.536759  -1.51374    1.62628    1.18567    1.27283    
C -2.72565   -0.576711  -0.619663   1.2317    -0.160717  -0.895556   
C -4.06544   -0.567323  -0.522891  -1.40723    1.38408    1.07502    
H -7.04692    0.0497375 -0.807562  -0.801843   0.257805  -0.274384   
H -6.35639    1.53343   -0.254323   0.033344   0.332722   0.28356    
H -7.87565    0.942523   0.558125   1.4208    -0.541317  -0.201003   
H -6.41182   -2.25307    1.63154    0.249834   0.678049  -0.670894   
H -6.09695   -0.842643   2.71706    0.443707  -1.0518     0.642087   
H -7.56964   -0.927828   2.00994   -0.182577  -0.269859  -0.837941   
H -4.09813    0.414145   2.73597   -0.596772   0.367808   0.401055   
H -1.86124    0.336643   2.47752    1.15709    0.461572   0.747703   
H -0.100573  -1.30788   -0.259947   0.30157   -1.03134    0.219939   
H -0.0503952  1.6372    -0.755534   0.236113   0.0204369  0.539453   
H  2.28927    2.17044    0.520227  -0.36184    0.459162   0.167357   
H  4.68783    1.9725     0.231551   0.42659    0.597338   0.320003   
H  4.1464    -1.52191   -2.01621    0.162886  -0.486784  -0.645738   
H  1.66835   -1.24845   -1.94151   -0.515977  -0.637354  -0.544174   
H -2.28688   -0.909562  -1.55839   -0.0862261 -0.0184627 -0.000786179
H -4.69921   -0.729329  -1.36859   -0.186857  -0.429095  -0.200783   
36
Energy=-230.316122271 Properties=species:S:1:pos:R:3:forces:R:3
C -2.82271   -5.46203  -0.0748643  -0.285218   0.364449   0.0863581
N -1.92537   -4.70521  -0.926763   -1.78218   -1.31961    0.0844237
C -1.72567   -5.09809  -2.29394     1.70065   -1.72346    0.0718584
C -1.51315   -3.48063  -0.515381    1.09559    1.82031   -0.241641 
C -0.125407  -3.18865  -0.46353    -1.55265    0.776995  -0.103341 
C  0.327192  -1.91513  -0.175794   -0.610461   0.997436  -0.125799 
C -0.557425  -0.872167  0.0987614  -4.05522    1.90559   -1.88503  
C -0.727645   0.70398   0.0121473   4.5276    -2.25587    0.980491 
C -1.51207    1.76981   0.0218237  -1.87967   -2.72007   -0.790701 
C -1.14178    3.08018   0.413986    0.726428   1.90119    0.65151  
C -0.230973   3.85119  -0.31223    -0.0879151  0.292852   0.368489 
C  0.163402   5.12072   0.0965493  -0.581604  -1.09197   -0.448171 
C -0.434621   5.66901   1.20009    -0.280424  -2.49343   -0.351511 
N -0.0114421  6.88347   1.64024     1.0634     2.76676    2.26697  
O  0.964333   6.92514   2.38799    -0.436065  -0.261518  -0.763837 
O -0.676597   7.85882   1.37635    -0.201677   0.361159  -0.375049 
C -1.34185    4.93353   1.94563    -0.625961  -0.742659  -0.422183 
C -1.70412    3.63231   1.58992     1.19004    1.24207   -1.43208  
C -1.91812   -1.20502  -0.0161405  -0.742721   0.526288   0.838459 
C -2.42148   -2.41263  -0.32075     0.576845  -2.08671    0.831348 
H -2.36591   -5.48996   0.925073   -0.345877   0.264655  -0.0658846
H -2.7939    -6.48922  -0.417511   -0.343448  -0.165652  -0.167718 
H -3.89812   -5.10292   0.00231327  1.02673   -0.288277  -0.167    
H -1.93232   -4.4704   -3.17922    -0.272631   0.165023   0.940684 
H -0.661456  -5.35563  -2.24751     0.651195   0.474621  -1.05341  
H -2.09255   -6.11657  -2.46897    -0.832139   0.388821   0.0356684
H  0.619508  -3.86462  -0.798942    0.193292  -0.768263   0.0631022
H  1.35951   -1.79454  -0.305346    1.31133    0.60005    0.21379  
H  0.309082   0.881825  0.136947    1.43707    1.61388    0.391322 
H -2.56238    1.61101  -0.243354   -0.108262   0.263322   0.439048 
H  0.154621   3.49163  -1.23704     0.226481  -0.399361  -0.374207 
H  0.837158   5.69203  -0.483391    0.592426   0.346544  -0.42747  
H -1.85358    5.44877   2.7193     -0.219237   0.0848526  0.781817 
H -2.4331     3.09752   2.12197    -0.623117  -0.483784   0.628795 
H -2.62027   -0.393329  0.16459    -0.0589404 -0.373072  -0.0889063
H -3.46546   -2.63063  -0.245243   -0.393662   0.0168291 -0.390202 
36
Energy=-231.554923692 Properties=species:S:1:pos:R:3:forces:R:3
C  3.13519  -1.69912  -3.23274   0.168056  -0.100458    0.0440096
N  2.19734  -2.48729  -2.45535   1.59552    0.8481      0.0936115
C  2.44837  -3.86217  -2.12689  -0.0105956 -1.31472    -2.16981  
C  1.20416  -1.83419  -1.80282  -1.84082    0.138953    1.21153  
C -0.144809 -2.22337  -2.00916   1.17165    0.557685    1.31105  
C -1.17029  -1.67056  -1.266     0.219331   0.745883    0.958861 
C -0.9262   -0.692455 -0.30193   1.80075    1.30534     0.442469 
C -1.58365   0.224936  0.698389 -1.62295   -2.33399    -1.03508  
C -2.13301   1.42119   0.56204   1.06057    0.598687   -1.8324   
C -3.18896   1.94944   1.34545  -0.695082   0.844149    0.828969 
C -3.38394   1.57823   2.67797  -0.642769   0.334893    0.406445 
C -4.44155   2.0635    3.43975   1.55823   -0.554029   -0.686958 
C -5.26481   3.01016   2.89006   0.736786  -1.10709    -1.28768  
N -6.36063   3.42154   3.58221  -1.66244    2.31977     0.574412 
O -7.12881   4.1818    2.99493  -0.216212  -0.338237    0.221367 
O -6.48231   3.14335   4.75318  -0.121281  -0.488543    0.526041 
C -5.10213   3.40195   1.57103   1.23738   -0.118898   -1.0041   
C -4.08607   2.87952   0.767503 -0.271211  -0.163156    2.18294  
C  0.43035  -0.382289 -0.104333 -0.325446   1.06641     0.823369 
C  1.47367  -0.903896 -0.770587  0.196227  -0.634143   -2.1105   
H  2.65263  -1.50409  -4.20146   0.0476729  0.432178    0.130315 
H  3.96571  -2.3536   -3.46772   0.462973   0.141684    0.101968 
H  3.51544  -0.724819 -2.78822  -0.5639    -1.15328    -0.272803 
H  2.20867  -4.33035  -1.1554    0.0215229  1.03835    -0.327443 
H  1.87732  -4.33801  -2.93219  -0.708016  -1.15436     0.398467 
H  3.43791  -4.19413  -2.46323   0.39269    0.536985    0.731869 
H -0.420556 -3.0562   -2.60472   0.199901  -0.344126   -0.689995 
H -2.09641  -2.13768  -1.41127  -1.45204    0.00932472 -0.0745894
H -1.82783  -0.306922  1.58129  -0.357627  -0.649544    0.876476 
H -1.78039   2.03284  -0.274746 -0.557045  -0.193321   -0.122912 
H -2.68571   0.935855  3.16073   0.343606  -0.404024    0.121712 
H -4.55321   1.78377   4.45265  -0.150563  -0.295956    0.731857 
H -5.69519   4.21629   1.2378   -0.551074   0.299482   -0.471408 
H -3.92848   3.21839  -0.212713  0.0342017  0.306187   -0.958508 
H  0.638847  0.356784  0.666915  0.131061  -0.0471321  -0.0251001
H  2.4647   -0.514833 -0.672629  0.370949  -0.129057    0.351551 
36
Energy=-233.01924924 Properties=species:S:1:pos:R:3:forces:R:3
C  0.548795   1.7151   -5.52842  -2.79206    -1.94122   -0.511503 
N  1.17502    2.22341  -4.36437   0.761965    1.03823   -2.09652  
C  2.3444     2.90445  -4.91      0.909308   -0.742418   0.597866 
C  1.27916    1.49565  -3.22927   0.187606   -0.687114   1.32443  
C  0.0936975  1.23513  -2.5033    0.637626    0.394207  -0.125353 
C  0.134674   0.564525 -1.32174   0.560544   -0.444987   0.827246 
C  1.32816    0.1411   -0.694678 -0.00344214  0.138637  -1.65775  
C  1.414     -0.643197  0.489727 -0.949658   -0.1269     1.62768  
C  0.430739  -0.854168  1.44371   0.853741    0.691493  -0.762907 
C  0.697583  -1.35764   2.77693  -1.12369     0.428933  -0.575218 
C  1.85936   -2.04475   3.09616   0.148395    0.0758029  0.441803 
C  2.05755   -2.3728    4.40944   1.34854    -0.810746   0.447007 
C  1.11224   -2.12746   5.37913  -0.262797   -0.147107   0.508521 
N  1.36466   -2.59976   6.71043  -0.662571    0.01109   -0.279774 
O  2.46689   -3.05893   6.93993  -0.197603    0.072835   0.403001 
O  0.420942  -2.55004   7.49044   0.711585   -0.0709428 -0.0282445
C -0.0970095 -1.49974   5.07021   0.628264   -0.327002   0.0614694
C -0.286952  -1.09406   3.78783   1.2317     -0.272771  -0.898975 
C  2.50116    0.429705 -1.43822  -0.0879654  -0.223125   0.317674 
C  2.50834    1.05792  -2.6706   -1.02821    -0.319922   0.428404 
H  1.30612    1.42851  -6.248    -0.178175   -0.414652  -0.374062 
H -0.165252   2.39223  -6.02716   0.42469     0.273919   0.301881 
H -0.0842096  0.795398 -5.3364    0.60801     0.715051   0.150832 
H  3.20186    2.55062  -4.34856   0.46395     0.322141  -0.195651 
H  2.52144    2.70935  -5.98973  -0.0513285   0.290027   0.811219 
H  2.24252    3.93814  -4.73372  -0.0919757   1.35206    0.0155569
H -0.865606   1.65467  -2.75192   0.0619966  -0.0573932 -0.696112 
H -0.795865   0.360906 -0.858623 -0.6357     -0.158759   0.538835 
H  2.40946   -1.02232   0.709763 -0.158977    0.110002  -0.0142597
H -0.577753  -0.448825  1.30533   0.478783   -0.156918  -0.130112 
H  2.64613   -2.29977   2.40758  -0.217764    0.095783  -0.290143 
H  2.98676   -2.88179   4.73032  -0.616486    0.326327  -0.249704 
H -0.827576  -1.37273   5.83088  -0.366924    0.190223   0.418505 
H -1.13491   -0.508732  3.54683  -0.664138    0.225547  -0.347896 
H  3.43509    0.117551 -0.986041  0.0942384  -0.0072137 -0.207732 
H  3.43003    1.09996  -3.23208  -0.0214824   0.156874   0.219993 
36
Energy=-232.627196229 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83277   0.561031  -1.48105    1.61884     0.57553    -1.68158   
N  6.02616   0.649164  -0.319731   2.53329    -0.785718    0.815073  
C  6.84511   0.0175968  0.70959   -1.36887    -1.23921     0.320843  
C  4.69984   0.392903  -0.383962  -1.83859    -0.262316    0.0103173 
C  3.88326   1.31852   -1.07435    0.487203   -0.479513    0.788836  
C  2.53474   1.15544   -1.12313   -1.82557    -0.759661    0.491771  
C  1.83916   0.122934  -0.454542   1.80913    -1.24766     0.611886  
C  0.463171 -0.327048  -0.323112  -2.8392      2.72921    -0.636878  
C -0.586963  0.551448  -0.106647   1.95798    -0.475299   -0.00999929
C -1.99403   0.251421   0.114174   0.150651   -0.683018    1.01332   
C -2.80266  -0.242907  -0.898513   0.0559066  -0.206456    0.259146  
C -4.03624  -0.717686  -0.545688  -1.29738    -0.453708   -1.0093    
C -4.51691  -0.630753   0.740964  -0.306295    0.16487     0.118695  
N -5.86398  -1.06002    0.98664    0.142422    0.262726    0.69132   
O -6.6095   -1.15534    0.0308526  0.00654303 -0.203555    0.416416  
O -6.16131  -1.24103    2.16151   -0.212608   -0.0682313  -0.741949  
C -3.74871  -0.072303   1.76554   -0.531741   -0.31662    -0.619575  
C -2.49028   0.336622   1.45849    0.568144   -0.190511   -1.67897   
C  2.68257  -0.780363   0.24172    0.10026     0.147513   -0.237914  
C  4.06258  -0.69109    0.274424  -0.246377    0.6533     -0.789435  
H  6.66355   1.42497   -2.11226   -0.0518643   0.175452   -0.412072  
H  6.72279  -0.34668   -2.09835   -0.459326    0.00569441  0.198746  
H  7.93761   0.550582  -1.23076   -1.19473     0.408968   -0.0774721 
H  6.16182  -0.378477   1.45249    0.17075    -0.138195    0.458847  
H  7.48918  -0.810189   0.341913  -0.459357    0.377798    0.183103  
H  7.42992   0.764029   1.16872    0.897858    0.843402    0.444485  
H  4.24023   2.25293   -1.47126    0.5602     -0.243057   -0.235668  
H  1.99182   1.8585    -1.70002   -0.656223    0.551059   -0.358213  
H  0.211454 -1.37362   -0.479412   0.304705    0.225582    0.181615  
H -0.3953    1.60796    0.111453   0.411196   -0.328077   -0.20419   
H -2.52542  -0.333025  -1.93447    0.454761    0.153948    0.0624625 
H -4.70725  -1.16495   -1.30406    0.466549    0.304634    0.472342  
H -4.1686    0.0285591  2.73611   -0.157137   -0.0449119   0.575372  
H -1.84066   0.649391   2.23302    0.511032    0.442959    0.402634  
H  2.1812   -1.58563    0.765472   0.245911   -0.0944527   0.00286863
H  4.63051  -1.50526    0.700018  -0.00807765  0.197517    0.173108  
36
Energy=-233.046666318 Properties=species:S:1:pos:R:3:forces:R:3
C  6.90212   0.640323  -0.423582   1.61542     1.30533   -1.25547  
N  6.03628   0.0330959  0.519088   2.44823    -1.42816    0.314791 
C  6.79449  -1.12397    0.98383   -1.88373    -0.982725   0.431338 
C  4.71614  -0.0958979  0.255387  -1.72239    -0.129617  -0.160204 
C  3.93257   1.08113    0.226557   0.259153   -0.630044   0.394493 
C  2.58908   1.01785    0.0303075 -0.820664   -0.564379  -0.0954764
C  1.86411  -0.189254  -0.0889451  1.70312     0.220401  -0.700362 
C  0.480004 -0.262701  -0.415215  -1.45712     0.754813   0.678549 
C -0.475952  0.741051  -0.410507   1.30568    -1.46165    1.08607  
C -1.89198   0.438148  -0.280947   0.348069    1.50232   -1.30139  
C -2.43233  -0.730375   0.235128  -0.00894784  0.0954124  0.0388972
C -3.79515  -0.808981   0.325496  -0.789197   -1.2972     0.470376 
C -4.62214   0.178825  -0.158659  -0.405645   -0.059199  -0.253155 
N -6.03832  -0.0484061 -0.113037   0.11147     0.72079   -0.372849 
O -6.42559  -1.20008   -0.0674206 -0.182515    0.312145   0.168795 
O -6.74134   0.952877  -0.18146   -0.00856296 -0.691246   0.0954269
C -4.10319   1.33466   -0.747312  -0.312524   -0.550883   0.411197 
C -2.75231   1.47321   -0.780119   0.484229   -1.1173     0.957549 
C  2.67408  -1.35274   -0.0408106 -0.537933    0.112146  -0.0951015
C  4.05016  -1.3396     0.0995605 -0.304394    0.984768  -0.113152 
H  6.82684   1.71836   -0.348536  -0.0377071   0.404405  -0.206273 
H  6.76942   0.355955  -1.48123   -0.447222   -0.0467413  0.168844 
H  7.98739   0.374712  -0.236327  -1.18888     0.52507   -0.0193525
H  6.36211  -1.40834    1.93664   -0.115872   -0.419099   0.254697 
H  6.77429  -2.0054     0.307141   0.100079    0.465022   0.182362 
H  7.78641  -0.81297    1.15509    1.00845     0.0682608  0.304835 
H  4.30572   2.05594    0.48845    0.618208   -0.0648445 -0.294854 
H  2.07385   1.94129   -0.0300571 -0.556019    0.625483   0.0176803
H  0.12879  -1.28287   -0.553035  -0.0986867   0.153632  -0.0532556
H -0.191586  1.78217   -0.221532  -0.0842151  -0.480607  -0.384277 
H -1.87101  -1.5644     0.619186   0.378332    0.184472  -0.0489467
H -4.28122  -1.69862    0.770171   0.367916    0.573885  -0.287929 
H -4.76817   2.05361   -1.1589    -0.360876    0.454673  -0.149866 
H -2.33018   2.38719   -1.10593    0.420284    0.475564  -0.443601 
H  2.14961  -2.29671   -0.130167   0.181369   -0.101598  -0.0820628
H  4.59867  -2.26144   -0.0264934 -0.0269162   0.0866933  0.341669 
36
Energy=-231.695767135 Properties=species:S:1:pos:R:3:forces:R:3
C  2.45302   -4.17336    3.9384     0.253214   -2.60083   -1.79366  
N  2.73775   -2.81168    3.67315    0.906577    0.0210693  2.25725  
C  2.52407   -2.15379    4.95853    0.905884   -0.186641   0.301171 
C  2.30882   -2.19587    2.5481    -0.388417    0.847748  -1.60964  
C  2.9031    -2.57588    1.32228   -0.241136    0.618409   0.950699 
C  2.56449   -1.95327    0.16246   -1.17476     1.65149   -1.64226  
C  1.67194   -0.860522   0.0838327 -1.84399     1.0015     2.03032  
C  0.857768   0.0800114 -0.811388   3.07047     0.506198  -3.38564  
C  1.4265     1.14966   -1.48502    0.047833   -1.55435    1.85702  
C  0.863358   2.04108   -2.4949    -1.75061     0.305913   0.906877 
C  0.940978   1.77549   -3.85402   -0.16869    -0.0322558  0.279273 
C  0.147354   2.51504   -4.68759    0.0388761   0.170906  -1.72336  
C -0.633543   3.55203   -4.2305     0.100343    0.714625   0.17461  
N -1.33076    4.36807   -5.18372   -0.20804    -0.770512  -0.4136   
O -2.28592    5.00439   -4.78225    0.330388    0.163416  -0.296062 
O -0.949909   4.28336   -6.3453    -0.425824    0.4601     0.611089 
C -0.674856   3.88515   -2.87437    0.0548161  -0.112189  -0.874966 
C  0.0440705  3.11757   -2.01465    0.818004   -1.38779   -0.720787 
C  1.10395   -0.492139   1.33033    0.406869   -0.470012   0.384584 
C  1.37172   -1.13002    2.52819    0.441508   -0.72081   -0.602986 
H  1.46155   -4.26177    4.36575   -0.493889   -0.34749    0.125545 
H  3.16489   -4.69158    4.60307   -0.00656137  0.629603  -0.0488192
H  2.46891   -4.82533    3.01206   -0.0860915   0.85573    0.553557 
H  2.29266   -2.95494    5.65155    0.104405    0.355331   0.573645 
H  3.40304   -1.59331    5.34389   -0.388949   -0.289772  -0.526976 
H  1.68267   -1.52284    4.89596   -0.787695    0.942829   0.305498 
H  3.73276   -3.25681    1.24427   -0.220223   -0.397972   0.436918 
H  3.01142   -2.32364   -0.723503   0.363104   -0.117782  -0.867324 
H -0.110741  -0.269734  -1.16176    0.176152   -0.0203009  0.291997 
H  2.37418    1.58282   -1.14622    0.067294   -0.719086   0.0513877
H  1.53517    1.0019    -4.30864    0.14449    -0.195599   0.41401  
H  0.133825   2.31751   -5.77674    0.0407808   0.100232   0.732974 
H -1.24603    4.7242    -2.56092   -0.401664    0.398178   0.217112 
H -0.0612051  3.26486   -0.972088   0.186385    0.102153   0.748604 
H  0.413642   0.342738   1.3059    -0.0847498  -0.108107   0.345087 
H  0.781005  -0.881777   3.39766    0.213907    0.186076  -0.0431392
36
Energy=-231.253797722 Properties=species:S:1:pos:R:3:forces:R:3
C  0.752502   4.58116  -3.27       2.70394   -0.616692   -1.20288  
N -0.214875   4.03065  -2.39431   -1.2546     1.89471    -0.336376 
C -0.902976   5.19251  -1.83973   -1.27698   -0.51336    -0.351631 
C  0.0718298  2.99685  -1.57091    0.165381  -1.49746     0.945593 
C  0.306549   1.73231  -2.15918   -0.787617   0.524517    0.280598 
C  0.537437   0.637857 -1.38695    0.111704  -0.119206    0.797877 
C  0.496808   0.64483   0.0255718  3.37519    1.06761    -1.63412  
C  1.28723   -0.455021  0.688998  -1.23241   -1.39353     0.955591 
C  2.36315   -1.32245   0.58249   -0.510675   1.06636    -2.31324  
C  2.5633    -2.70892   1.04283   -2.56986    1.47041     1.63896  
C  3.75678   -3.39068   1.22879   -0.202285   0.527178   -0.0859344
C  3.71888   -4.53687   1.97473    1.02479   -1.41501     0.286918 
C  2.54079   -5.06511   2.45133   -0.596283  -0.00359697 -0.352528 
N  2.56293   -6.33273   3.12411    0.559972  -0.68257     0.0813725
O  2.5658    -6.30782   4.33975   -0.196103  -0.281946   -0.428623 
O  2.65368   -7.32943   2.41711   -0.204021   0.750313    0.732346 
C  1.31643   -4.43436   2.21709    0.761718  -0.613435    0.111488 
C  1.33394   -3.254     1.54508    1.52005    0.0833912  -0.145434 
C  0.244163   1.92295   0.586504   0.116408  -0.997314    0.465355 
C  0.0597129  3.07678  -0.153845   0.0470126 -0.817093   -0.788819 
H  0.640261   5.65847  -3.28637    0.516122  -0.0389746  -0.394983 
H  0.737186   4.21479  -4.3105    -0.4609    -0.0893805   0.230693 
H  1.81965    4.36856  -2.9547    -0.8272     0.126097    0.0304574
H -0.889394   5.93127  -2.63327   -0.762675   0.219916    0.225188 
H -1.95761    5.01537  -1.53706    0.695019  -0.257309   -0.0972805
H -0.345676   5.57231  -1.03032    0.449932   0.74132     1.21888  
H  0.183171   1.52736  -3.20839    0.241189   0.622602   -0.244019 
H  0.755413  -0.265121 -1.89583    0.177317  -0.831539   -0.199755 
H  0.532063  -0.689228  1.43597    0.447865  -0.771429    0.939185 
H  3.12821   -1.17138  -0.18717   -0.179279   0.823017    0.0581657
H  4.72286   -3.07012   0.879329  -0.0993066  0.409113   -0.150736 
H  4.64705   -5.09891   2.19393   -0.548699   0.450472   -0.223    
H  0.42006   -4.89524   2.55263   -0.540805  -0.156808    0.262296 
H  0.4423    -2.69086   1.45806   -0.514653   0.241777   -0.298159 
H  0.207063   1.96427   1.66866    0.172784   0.230721    0.0312616
H  0.0249591  4.02757   0.357365  -0.32205   -0.152869   -0.044701 
36
Energy=-230.293186802 Properties=species:S:1:pos:R:3:forces:R:3
C  4.87045    2.657      3.22742   1.42852    1.17831    -2.78241  
N  3.52685    2.38332    3.58153   1.5772     0.00278177  2.03433  
C  3.6625     1.88441    4.94597  -0.954005  -1.30125    -0.433682 
C  2.66492    1.79109    2.72405  -1.19114   -0.648658   -1.05495  
C  2.23838    2.53609    1.6001   -0.367024  -0.157386    1.12832  
C  1.32478    2.0254     0.732912 -1.05202   -1.24378    -0.794252 
C  0.685397   0.776815   0.903578  4.00887   -3.38531    -0.899434 
C  0.463072  -0.280593  -0.367816 -2.23774    1.09992    -0.173524 
C  0.685404  -1.41151   -1.13787   1.65266    2.01108     2.63316  
C  0.0251896 -1.90884   -2.34619  -0.767472   2.06916    -0.392834 
C -0.829545  -3.00104   -2.36342   0.18865    0.290739    0.0756797
C -1.61368   -3.17095   -3.47153  -1.04248   -1.28797    -0.527848 
C -1.50782   -2.35987   -4.57833   0.191223   0.222096   -0.432984 
N -2.29543   -2.67196   -5.73655   0.364673  -0.0363825  -0.276746 
O -3.35713   -3.2339    -5.54829   0.167939   0.159047   -0.359285 
O -1.80096   -2.3972    -6.82352  -0.608157  -0.109695    0.583249 
C -0.60382   -1.29528   -4.61304  -0.396535  -0.852374   -0.140256 
C  0.132365  -1.05695   -3.49662  -0.390267  -0.993128    1.33831  
C  1.12179    0.0596942  2.04698  -0.227187   0.0583877  -0.065843 
C  2.0889     0.509926   2.92758  -0.289771   0.799911   -0.575417 
H  5.51709    1.90164    3.65726   0.530678  -0.0953295  -0.19271  
H  5.25371    3.64928    3.52     -0.436809  -0.215879    0.352205 
H  5.05435    2.64696    2.10961  -0.450375  -0.112571    0.855364 
H  2.86251    1.16839    5.09762  -0.114953  -0.0975099   0.485904 
H  4.63211    1.3841     5.15756  -0.619551   0.215572   -0.0553176
H  3.51035    2.68932    5.60849   0.0620297  0.983919    0.888691 
H  2.48792    3.57008    1.4368    0.611196  -0.0328014   0.234536 
H  1.09011    2.61776   -0.113189 -0.282644   0.344454   -0.821226 
H -0.448074   0.281109  -0.561197 -0.736983  -0.636784   -1.51343  
H  1.61049   -1.98842   -1.02874  -0.0459572  0.122446    0.658395 
H -0.968009  -3.70145   -1.55818   0.272713   0.210103    0.307017 
H -2.34669   -3.99889   -3.52304   0.48571    0.541677    0.0898177
H -0.508707  -0.721011  -5.50166  -0.0124019  0.408543   -0.44299  
H  0.734427  -0.188269  -3.44529   0.581234   0.472022    0.152314 
H  0.651849  -0.903372   2.20759   0.291197  -0.110866    0.0319243
H  2.46661   -0.165249   3.68125  -0.191033   0.127499    0.0859384
36
Energy=-232.787304441 Properties=species:S:1:pos:R:3:forces:R:3
C -0.463212    5.59871  -0.403726 -1.66269    1.02645   -2.1293    
N -0.359969    4.58594   0.581165 -0.537059   2.40343    1.55162   
C  0.1134      5.30896   1.75697   0.437549   0.0180659 -0.243893  
C  0.154656    3.37108   0.284133  0.579861  -1.60411   -0.145433  
C -0.611263    2.5158   -0.541738  0.368159   0.411685   0.798216  
C -0.182903    1.25794  -0.827693  1.02578   -1.5586     0.156452  
C  0.990075    0.681565 -0.290262  0.792159   1.83783    0.808633  
C  1.67656    -0.583094 -0.429271 -1.89874   -2.6548    -1.13892   
C  1.00928    -1.79607  -0.498669  0.333619   1.48301    0.384785  
C  1.63186    -3.10641  -0.527785 -0.510665   0.0669186  0.719091  
C  2.77112    -3.35422  -1.27907   0.122337  -0.112236   0.332032  
C  3.38233    -4.56734  -1.11661   1.47958   -0.75994   -0.701046  
C  2.85351    -5.55583  -0.318296 -0.37466   -0.392927   0.183921  
N  3.49945    -6.83681  -0.283818 -0.235391  -0.257479  -0.340534  
O  4.7088     -6.83962  -0.157785 -0.257655  -0.264326  -0.0450108 
O  2.78323    -7.81751  -0.447361  0.592693   0.512418   0.374754  
C  1.66849    -5.35575   0.39407   0.63239   -0.16421   -0.610639  
C  1.08211    -4.13327   0.311267  0.743186   1.1883    -0.972978  
C  1.72896     1.55715   0.546086 -0.0994099  0.0823128 -0.2317    
C  1.36601     2.86315   0.821945 -0.630412  -0.215262  -0.707458  
H  0.00744502  5.27778  -1.32511   0.0872396  0.0177166 -0.402985  
H -0.0501855   6.5838   -0.127848  0.236424  -0.608134  -0.00196724
H -1.53865     5.8498   -0.656354  0.681843  -0.449806   0.190528  
H  1.17242     5.48181   1.60122   0.491281   0.492116   0.307659  
H -0.387367    6.28871   1.91363   0.0658829 -0.925824  -0.200656  
H  0.00388999  4.69831   2.60849  -0.221279  -0.652498   1.18577   
H -1.61113     2.73869  -0.871396  0.120917   0.655526  -0.135595  
H -0.781929    0.691918 -1.493    -0.416264  -0.677714  -0.467884  
H  2.75858    -0.604161 -0.53822  -0.284039   0.20687    0.257843  
H -0.0739088  -1.84732  -0.341839  0.384431   0.365696  -0.0688129 
H  3.24791    -2.65511  -1.94398  -0.32455    0.306624   0.0375166 
H  4.31951    -4.80423  -1.65609  -0.603346   0.196676   0.327702  
H  1.25849    -6.15643   0.959137 -0.206781  -0.374115   0.414006  
H  0.254784   -3.90928   0.931821 -0.70658    0.240476   0.23514   
H  2.63561     1.14686   0.97478   0.0436581  0.247058   0.0413613 
H  2.0637      3.5021    1.34301  -0.249465  -0.0871758  0.237781  
36
Energy=-230.119921367 Properties=species:S:1:pos:R:3:forces:R:3
C  5.37311   0.741398   -3.6784    2.35821    -0.687959    0.0977269
N  4.07368   0.28877    -4.015     0.113792    1.28649    -1.8734   
C  3.66481   1.16098    -5.11185  -0.748046   -1.33369    -0.580389 
C  3.16979  -0.00214932 -3.05204  -1.23067    -0.586776    1.24484  
C  3.3951   -1.15501    -2.26441  -0.62017     0.293292   -0.914706 
C  2.49463  -1.54066    -1.32212  -1.5598      0.0949867   1.43983  
C  1.26023  -0.890924   -1.09628   0.111632    5.14716     1.74402  
C  0.570968 -0.405486    0.38941  -0.788352   -3.04544    -0.627989 
C -0.134518  0.477396    1.19203   2.01928     1.08353    -1.68352  
C -0.71335   0.339497    2.5411    1.08202    -3.03005    -0.971249 
C -1.70761   1.10444     3.13277   0.284543   -0.0619019  -0.596552 
C -2.31797   0.594039    4.24568  -0.933437    0.627647    1.21222  
C -1.91374  -0.584354    4.83055   0.384032    0.210244    0.183279 
N -2.54218  -0.965537    6.06323  -0.119976   -1.05457     0.198291 
O -2.32748  -0.290022    7.05116  -0.331267   -0.233687   -0.467375 
O -3.20257  -1.99668     6.017     0.329693    0.714277    0.363416 
C -0.867134 -1.33825     4.29387  -0.705995    0.388691    0.580858 
C -0.29465  -0.893627    3.14508  -0.993263    1.22376    -0.114993 
C  1.05532   0.251965   -1.91107   0.0489129  -0.129207   -0.45554  
C  1.96484   0.718313   -2.84313   0.310158   -0.805634    0.133316 
H  5.60705   0.484962   -2.65226   0.103954   -0.0628122   0.245052 
H  5.56595   1.81842    -3.81958  -0.475762   -0.0699784   0.245408 
H  6.17307   0.266      -4.32454  -0.796462    0.0961464   0.45258  
H  4.39678   0.991318   -5.89358   0.00540731 -0.00902862 -0.367012 
H  2.65179   0.964881   -5.52486   0.613522   -0.099744    0.473182 
H  3.74784   2.16346    -4.79865  -0.205882    1.51025     0.170933 
H  4.18998  -1.85774    -2.44445   0.429272    0.422745   -0.173317 
H  2.75267  -2.38396    -0.73551   0.0922168  -0.711473    0.634976 
H  0.506136 -1.46265     0.636987 -0.370928   -0.0799878   1.41804  
H -0.065713  1.5585      1.02773  -0.129915   -0.158378   -0.920806 
H -2.07814   2.04499     2.76364   0.218472    0.033343   -0.400483 
H -3.14841   1.13904     4.73434   0.581498   -0.258027   -0.403139 
H -0.544224 -2.21532     4.79882   0.147446   -0.571202    0.196361 
H  0.414192 -1.50137     2.64717   0.594525   -0.170885   -0.200322 
H  0.117953  0.774996   -1.763     0.200014    0.227287   -0.0376723
H  1.79343   1.67801    -3.30805  -0.018657   -0.199415   -0.245859 
36
Energy=-232.752092109 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75457   -1.13688    0.65785    1.32651    -1.88754    -0.0629067 
N  6.01679    0.0724802  0.665446   1.19004     0.767332    1.65721   
C  6.69101    0.910934   1.65199   -0.900095    1.54992    -0.559389  
C  4.66465    0.0549929  0.647017  -1.78682     0.093742   -0.1543    
C  4.02811   -0.384584  -0.536959   0.28842     0.599821    0.416311  
C  2.67338   -0.367459  -0.645994  -0.697284    0.207515    0.464747  
C  1.80705    0.138128   0.34938    1.51639    -1.48985    -0.109809  
C  0.391729  -0.0660352  0.254156  -1.71711     0.491746   -0.746702  
C -0.419853  -0.634406  -0.715216   1.83983     0.55243     0.365499  
C -1.84115   -0.402651  -0.901586   0.396405    0.341702   -0.308888  
C -2.73571   -0.496308   0.154231  -0.108121    0.36857    -0.118162  
C -4.01983   -0.0801443 -0.0682021 -1.46087     0.0834317   1.04309   
C -4.45577    0.328529  -1.30797   -0.187617   -0.00982291 -0.539418  
N -5.84371    0.649629  -1.48061   -0.0914752  -0.416427   -0.200124  
O -6.378      1.28057   -0.589056  -0.139915   -0.1272     -0.310756  
O -6.38821    0.206711  -2.48502    0.210181    0.568512    0.563885  
C -3.59115    0.364628  -2.40474   -0.540919   -0.233718    0.676046  
C -2.29158    0.0301471 -2.19406    0.540762   -0.497864    1.562     
C  2.47452    0.585833   1.51819   -0.781751    0.047771   -0.238152  
C  3.8448     0.53654    1.70085   -0.329741   -0.529542   -0.950538  
H  7.21989   -1.2682    -0.311529   0.191314   -0.264083   -0.329117  
H  6.20858   -2.06206    0.908911  -0.365882    0.395662   -0.29585   
H  7.58962   -1.13385    1.42343   -0.6981     -0.0199517  -0.963841  
H  7.49034    1.403      1.10922    0.268496    0.332547    0.00699266
H  6.05883    1.68718    2.13472    0.322936   -0.476614   -0.538273  
H  7.1268     0.285394   2.37914    0.363966   -0.231003    1.36395   
H  4.55195   -0.618966  -1.44732    0.565329   -0.308123    0.298369  
H  2.26393   -0.758248  -1.54125   -0.479616   -0.160181   -0.663069  
H -0.0970544  0.512605   1.03477   -0.444594   -0.176586   -0.00999447
H  0.0164606 -1.1824    -1.55774    0.183353    0.294098    0.329404  
H -2.49626   -0.821516   1.15177    0.438431   -0.104531   -0.107046  
H -4.76615   -0.0897306  0.749326   0.507524   -0.0105004  -0.502431  
H -3.97126    0.633912  -3.35946   -0.134392    0.253132   -0.518843  
H -1.58654    0.16427   -2.97165    0.583305   -0.138368   -0.511391  
H  1.83921    0.979477   2.30276    0.12838    -0.0672265   0.176942  
H  4.25166    0.75611    2.67697    0.00271543  0.201202   -0.185445  
36
Energy=-230.204715649 Properties=species:S:1:pos:R:3:forces:R:3
C  2.96421   -1.82064   -5.14305  -1.06083  -2.91622   -1.09218  
N  2.38434   -0.580696  -4.77906   1.73105   1.03328   -2.04136  
C  3.3424     0.408961  -5.2618   -0.111935  0.119662  -0.468486 
C  1.80881   -0.401648  -3.56842  -0.840652  0.378999   1.42296  
C  0.585755  -1.06557   -3.31635   0.431545  0.950926  -0.227483 
C -0.078218  -0.879652  -2.145    -0.404479  0.404497   2.29428  
C  0.338673   0.0153887 -1.13405   4.34964   0.84757    2.86598  
C  0.580471   0.057473   0.562558 -3.84442   0.118945  -1.7778   
C  0.966825   0.902012   1.59157   0.211104 -1.37438   -2.35777  
C  0.532      0.720269   2.96306   1.08708   0.627412  -0.216884 
C -0.44055   -0.19448    3.33875   0.145977 -0.0603211  0.260538 
C -0.693807  -0.332402   4.67608  -1.06201  -1.02519    0.844935 
C -0.0901959  0.46175    5.62427  -0.195188  0.649209   0.0993752
N -0.526175   0.331369   6.98566   0.740847 -0.415018   0.493355 
O -0.967214   1.31616    7.54609   0.124592 -0.437821  -0.154397 
O -0.337807  -0.769187   7.49043  -0.527839  0.666142  -0.0911792
C  0.841126   1.43912    5.26488  -0.786065 -0.482738   0.282144 
C  1.1684     1.54494    3.95079  -0.656939 -1.20815   -1.02762  
C  1.5595     0.678012  -1.42143   0.136805  0.280444  -0.898817 
C  2.30178    0.480686  -2.57189  -0.705505 -0.549669  -0.156191 
H  3.18637   -2.40574   -4.25887   0.125943 -0.379152   0.251383 
H  3.87787   -1.76129   -5.75852  -0.459947  0.0166705  0.413192 
H  2.27878   -2.45095   -5.78828   0.252002  0.474593   0.639205 
H  4.26972   -0.134273  -5.40541   0.486266  0.75567   -0.158084 
H  3.05893    0.888691  -6.22343  -0.147195 -0.385687   0.57542  
H  3.5029     1.13844   -4.51879   0.111871  1.21283    0.435806 
H  0.0457756 -1.62866   -4.05759   0.501038 -0.228292  -0.265345 
H -0.961089  -1.44758   -2.00413  -0.823615 -0.410616   0.267758 
H -0.211393  -0.656822   0.776634  0.278781 -0.243133   0.879956 
H  1.79566    1.60554    1.45523  -0.57772  -0.0046953 -0.0784443
H -0.980583  -0.844497   2.6724    0.152888  0.173733  -0.266123 
H -1.42726   -1.07845    5.03791   0.466711  0.462532  -0.30986  
H  1.24918    2.07112    6.01491   0.331602  0.319686   0.380843 
H  1.95713    2.18789    3.66055   0.404695  0.559953  -0.344245 
H  1.90889    1.37183   -0.665999  0.26818  -0.0511718 -0.393371 
H  3.29043    0.910519  -2.6379   -0.134269  0.119501  -0.0814966
36
Energy=-233.574414822 Properties=species:S:1:pos:R:3:forces:R:3
C  5.30821    0.916243  -3.85806   0.481761   1.26125    0.251954 
N  5.26214    1.3431    -2.45631   0.597025   0.0135615 -0.974374 
C  6.34975    2.0839    -1.87563   0.0783523 -0.322994  -0.536594 
C  4.17067    1.05249   -1.69918  -0.908875  -0.866753   0.744464 
C  3.65896   -0.271448  -1.59213   0.443243   0.927567  -0.494234 
C  2.50086   -0.51993   -0.917644 -0.286216  -0.603402   0.203683 
C  1.83461    0.466182  -0.18571   0.312149   0.214001  -0.254758 
C  0.629563   0.220012   0.538941 -0.486507   0.037324   0.292196 
C -0.0950271 -0.910883   0.646446 -0.184721  -0.691203  -0.336257 
C -1.3082    -1.09255    1.41982  -0.108109   0.18988    0.223098 
C -2.10286   -0.025585   1.87218  -0.178064   0.0177235  0.107901 
C -3.26114   -0.215502   2.59306  -0.406839   0.0754024 -0.562435 
C -3.72666   -1.5054     2.82219   0.912983   0.0135887  0.252213 
N -4.94001   -1.6745     3.56238   0.831514   0.24225   -0.619387 
O -5.45802   -0.671408   3.99253  -0.47548    0.254512   0.332979 
O -5.35327   -2.79707    3.68551  -0.525764  -0.787413   0.274397 
C -2.91481   -2.58842    2.46618  -0.241207  -0.208035   0.0777063
C -1.73647   -2.38542    1.75837  -0.315152  -0.690284   0.185506 
C  2.41385    1.75496   -0.191921 -0.653072  -1.06134    0.40529  
C  3.5272     2.02421   -0.91089   0.872762   0.732557  -0.876994 
H  4.83566    1.70292   -4.48501   0.329881  -0.179131   0.149078 
H  4.69718    0.0657313 -3.92572  -0.677441  -1.2106    -0.310756 
H  6.30732    0.69274   -4.29467  -0.478923   0.244419   0.790344 
H  6.63762    2.96637   -2.46248  -0.130495  -0.10651    0.183834 
H  6.07838    2.33122   -0.863229  0.0124727  0.357075   0.22345  
H  7.18881    1.38736   -1.82556   0.447416   0.170354  -0.0100241
H  4.19556   -1.08382   -2.05168  -0.0125702 -0.0370781 -0.227043 
H  2.1188    -1.53814   -0.922121  0.045434   0.203944   0.114027 
H  0.267887   1.08128    1.08007  -0.0273616  0.142275   0.164013 
H  0.168119  -1.83155    0.108319  0.238214   0.477572   0.233549 
H -1.84311    0.98205    1.62893   0.266349   0.331672  -0.0851335
H -3.93291    0.589803   2.8768    0.408389   0.0635679 -0.0178448
H -3.284     -3.56452    2.798     0.395033   0.215642  -0.408941 
H -1.13645   -3.26348    1.47003  -0.327006   0.571529   0.165461 
H  1.98419    2.52642    0.401798 -0.389499   0.413444   0.254039 
H  3.85266    3.06705   -0.969532  0.140323  -0.406363   0.0855934
36
Energy=-232.874844189 Properties=species:S:1:pos:R:3:forces:R:3
C  6.38152   1.91876   -1.27285    0.812007  -1.78038    -0.411115  
N  6.00198   1.07688   -0.132441  -0.239538   1.02282    -1.36162   
C  6.9139    0.793242   0.943356  -0.0487491 -0.114847   -0.467326  
C  4.72935   0.599181  -0.0975593 -1.33702   -1.12639    -0.00207629
C  4.16874  -0.130828  -1.18334    0.896266   0.751311    0.746255  
C  2.85767  -0.503409  -1.17118   -0.80886   -0.668751   -0.126441  
C  2.03772  -0.319962  -0.0549019  0.312385   2.16794     0.42667   
C  0.592718 -0.470717  -0.124323  -0.817426  -1.24454     0.111844  
C -0.510875  0.262331   0.121101   0.823778   0.962388    0.261989  
C -1.89922  -0.15989    0.112201  -0.391465  -0.828897   -0.171123  
C -2.3618   -1.19331   -0.720013  -0.0467127 -0.110356    0.159098  
C -3.66427  -1.64084   -0.694656  -0.0666463 -0.651542    0.549341  
C -4.55297  -1.12275    0.240678   0.617036   0.772524   -0.407516  
N -5.89646  -1.61632    0.251477   0.745987   0.0515968   0.232762  
O -6.04668  -2.79226    0.0187549 -0.219207  -0.346679   -0.184939  
O -6.7656   -0.825208   0.506151  -0.731249   0.377241    0.204966  
C -4.15155  -0.0318241  1.0201    -0.407489  -0.0316484   0.00461134
C -2.84094   0.427126   0.971331  -0.363022   0.428427    0.259685  
C  2.63256   0.294787   1.06971   -0.90188   -0.622439   -0.83928   
C  3.91438   0.725075   1.04247    1.27272    0.693363    0.151303  
H  7.26163   1.42985   -1.74359   -0.283593   0.274119   -0.17506   
H  6.71824   2.82675   -0.868517   0.398498   1.53004     0.368505  
H  5.63903   2.12166   -2.07681    0.15953   -0.535064    1.06149   
H  7.83129   1.3966     0.923991  -0.506903  -0.0651259  -0.0566129 
H  6.3633    0.907452   1.86181    0.214794   0.21062     0.574172  
H  7.16841  -0.263951   0.847107   0.430448  -0.166577    0.179262  
H  4.79082  -0.389228  -2.02317    0.0499368  0.210076   -0.156574  
H  2.46271  -1.00095   -2.05391   -0.0933351  0.0724074   0.150241  
H  0.442025 -1.51847   -0.336236  -0.679246  -0.430846   -0.369997  
H -0.463162  1.32846    0.381006   0.500997  -0.356448    0.0264434 
H -1.68937  -1.69606   -1.3811     0.362371   0.0381452  -0.319055  
H -4.0194   -2.49364   -1.26643    0.276846   0.237682   -0.169464  
H -4.94461   0.406856   1.63475    0.621352   0.00280866 -0.00377721
H -2.55283   1.27014    1.61977   -0.116475  -0.530658   -0.398774  
H  2.07253   0.398955   1.96847   -0.476429   0.16826     0.383744  
H  4.27429   1.29991    1.90091    0.0402914 -0.360586   -0.231633  
36
Energy=-232.670874058 Properties=species:S:1:pos:R:3:forces:R:3
C  5.29361   2.18779   -3.39499  -0.997904   -0.957339  -1.12726  
N  5.14982   0.849855  -2.80942  -0.125675    1.64976   -0.558655 
C  6.22253  -0.107875  -2.85943  -0.487717   -0.0284323  0.220124 
C  3.98222   0.551767  -2.17946  -1.5791     -0.720112   0.293545 
C  2.72084   0.6962    -2.82304   1.28856     0.0821449  0.270353 
C  1.56007   0.497258  -2.13681  -1.14053    -0.241548   0.250368 
C  1.53876   0.0118483 -0.826864  1.14971     0.79229    1.90003  
C  0.4005    0.0282629  0.091198 -0.864981   -1.07454   -0.893111 
C  0.218905 -0.204083   1.40594   1.49169    -0.426334  -0.728997 
C -1.04811  -0.46836    2.06269  -1.39733     0.481413   0.472889 
C -1.79056  -1.65727    1.96374   0.420934    0.247891  -0.106144 
C -2.98416  -1.84495    2.62513  -0.0859457  -0.158943   0.79861  
C -3.45067  -0.866845   3.49618   0.649166    0.489116  -1.05986  
N -4.68553  -1.10181    4.1808    0.368231    0.425119   0.300302 
O -4.64385  -1.10897    5.38818  -0.128322    0.0133947  0.302681 
O -5.66684  -1.25281    3.50231  -0.490184   -0.258541  -0.249744 
C -2.785     0.363195   3.54774  -0.484304   -0.162276   0.485034 
C -1.59283   0.550738   2.85909  -0.259051    0.335066   0.324707 
C  2.79311  -0.249311  -0.231131 -0.928928   -0.0701636 -0.472426 
C  3.9502    0.0062885 -0.882882  1.43478     0.304928  -0.305388 
H  5.01537   2.09665   -4.46714   0.00808227  0.404005   0.202371 
H  6.32075   2.40073   -3.36448   1.38423     0.582355   0.101625 
H  4.72298   3.04402   -2.97066   0.190289   -1.11475    0.16612  
H  6.9537    0.0598726 -3.66147  -0.392684    0.190226   0.334701 
H  6.67497  -0.11393   -1.88218   0.899509   -0.19445    0.321154 
H  5.74055  -1.07727   -2.9997    0.237778   -0.167811  -0.166353 
H  2.68723   0.966916  -3.86451   0.0513522   0.246232  -0.0282471
H  0.623727  0.685044  -2.65714   0.0139339  -0.0402226  0.166615 
H -0.486575  0.0580843 -0.523309 -0.684187    0.188829   0.156472 
H  1.05788  -0.288083   2.10987  -0.115191    0.166888  -0.40539  
H -1.41957  -2.47937    1.39061   0.263768   -0.170647  -0.401417 
H -3.52844  -2.78518    2.63054   0.243271    0.0895717 -0.388135 
H -3.28509   1.12827    4.15086   0.601379   -0.065667  -0.228263 
H -1.08128   1.52288    2.94519  -0.288144   -0.633285  -0.114357 
H  2.83299  -0.681783   0.740281 -0.057852   -0.0644149  0.551894 
H  4.88284  -0.103371  -0.321605 -0.188641   -0.139754  -0.385844 
36
Energy=-232.957457198 Properties=species:S:1:pos:R:3:forces:R:3
C  2.17625   -5.52157   1.36148   1.62977   -0.138216    0.0779454
N  2.92185   -4.28571   1.61856  -0.331411  -1.02293     0.217107 
C  4.24494   -4.28958   2.18351  -0.253444  -1.10437    -0.357439 
C  2.35278   -3.08912   1.31303  -1.05442    1.35762     0.139658 
C  1.05508   -2.73199   1.77624   1.07039   -0.612765   -0.317599 
C  0.461357  -1.57545   1.36663  -0.776106   1.01252    -0.117391 
C  1.13185   -0.621862  0.596472  1.37911   -0.0381072  -1.90342  
C  0.571943   0.515439 -0.133891 -0.798997   0.566379    1.28043  
C  1.11097    1.55282  -0.803818  1.22662   -0.686617    0.884612 
C  0.454995   2.80281  -1.14663  -1.25692    0.491436   -0.866948 
C  0.602402   4.03589  -0.489138  0.26695   -0.381751   -0.077827 
C -0.0397226  5.1812   -0.905429  0.392084   0.309433   -0.523308 
C -0.802241   5.16009  -2.06783  -0.133025  -0.861365    0.629294 
N -1.43907    6.37246  -2.48426   0.110953  -0.915914   -0.23778  
O -1.78812    6.42982  -3.63944  -0.226192   0.242698   -0.434726 
O -1.59428    7.22587  -1.65137  -0.09048    0.679426    0.319561 
C -1.04354    3.93177  -2.69374  -0.205224   0.437447   -0.332595 
C -0.408412   2.77729  -2.25271  -0.573416   0.13986    -0.429482 
C  2.46565   -0.923593  0.240916 -0.781413   0.279553    0.583894 
C  3.04003   -2.09732   0.589348  0.918316  -1.24435    -0.0121899
H  2.63953   -6.03455   0.491165 -0.0792063  0.034245    0.386194 
H  1.21102   -5.23414   1.06652  -1.31195    0.246594   -0.277061 
H  2.10765   -6.26084   2.19068   0.267506   0.7253     -0.216115 
H  5.03118   -4.08212   1.44541  -0.0618255  0.0279999   0.221566 
H  4.27078   -3.60872   3.01749   0.267004   0.473757    0.18394  
H  4.37414   -5.29715   2.58328   0.368645   0.014367   -0.0236597
H  0.538927  -3.3864    2.4577   -0.100588  -0.186066   -0.0924667
H -0.556503  -1.38214   1.6973    0.0902389  0.101299   -0.0996853
H -0.473061   0.595362  0.124927 -0.481618   0.330318   -0.180506 
H  2.17281    1.58493  -1.08294  -0.254976  -0.208697    0.318574 
H  1.26241    4.12674   0.346393  0.227175  -0.20276     0.418334 
H  0.127767   6.15984  -0.4644    0.0154469 -0.351387    0.258479 
H -1.75957    3.97363  -3.52122   0.437647  -0.36541     0.178022 
H -0.60012    1.83289  -2.78704   0.155894   0.563405    0.40402  
H  3.04335   -0.203847 -0.288703  0.177075   0.28512    -0.39682  
H  4.03005   -2.31835   0.179614 -0.22962    0.00192853  0.395392 
36
Energy=-232.660491256 Properties=species:S:1:pos:R:3:forces:R:3
C  2.80174    3.13153    4.47714  -0.255521    -0.545493   -1.10928   
N  1.94455    1.94133    4.48535   0.664506     1.2253      0.376053  
C  1.31124    1.50174    5.70147  -0.809771     0.625884   -0.661152  
C  1.74451    1.24421    3.33512   0.118276    -1.2538     -1.4413    
C  2.8281     0.746753   2.55764  -0.715181     0.70389     1.10821   
C  2.60628    0.147914   1.35345   0.0663791   -0.505487   -0.665716  
C  1.3213    -0.13562    0.883908  0.191933     2.1621      0.781392  
C  1.13637   -0.596742  -0.471952 -0.564374    -1.03625    -1.60951   
C  1.00037   -0.0618783 -1.70115  -0.424414     0.986603    1.7315    
C  0.679323  -0.771437  -2.92733   0.384861    -1.17387    -0.967153  
C -0.581652  -0.855742  -3.54162   0.234999     0.276062    0.267923  
C -0.788045  -1.53031   -4.72471   0.152873     0.500095   -0.556187  
C  0.293438  -2.08608   -5.39893   0.0274841   -0.106184    1.08309   
N  0.0486335 -2.76142   -6.63699   0.656472     0.168891    0.650946  
O  1.01922   -3.16921   -7.22963   0.217007    -0.229226   -0.474598  
O -1.09759   -2.88705   -6.9783   -0.575205    -0.145929   -0.464717  
C  1.54445   -2.09958   -4.77158   0.0583037   -0.207933   -0.500202  
C  1.73779   -1.43504   -3.56672   0.377805    -0.452049   -0.339934  
C  0.246853   0.248817   1.71713   0.797399    -0.875069   -1.32215   
C  0.457063   0.900799   2.88319   0.0873709    0.949827    1.21084   
H  3.23789    3.24361    3.46105  -0.437973    -0.0240221   0.530365  
H  3.59351    2.89287    5.12324   1.39353      0.187996    1.09855   
H  2.36747    4.11435    4.76743  -0.328356    -0.855682   -0.112274  
H  1.61539    0.511389   6.06577   0.20751      0.288128   -0.193323  
H  1.45303    2.2746     6.43791   0.151434     0.00559325  0.468649  
H  0.250058   1.4882     5.44572  -0.326901    -0.35843     0.614749  
H  3.83391    0.847394   2.92815   0.100185     0.235896   -0.00596926
H  3.47233   -0.154627   0.769337 -0.206529     0.00154003 -0.0434555 
H  1.05541   -1.67073   -0.398464 -0.148249    -0.624318   -0.54604   
H  1.03149    1.02174   -1.87793   0.0511757   -0.255748    0.424045  
H -1.42392   -0.353849  -3.11658  -0.259293     0.163632    0.416512  
H -1.73421   -1.53441   -5.25862   0.000172556  0.00840202  0.433186  
H  2.31455   -2.67083   -5.30054  -0.0220332    0.431409    0.412466  
H  2.74302   -1.44278   -3.11549  -0.672912     0.0367025  -0.221088  
H -0.749067  -0.0019424  1.4387   -0.542419    -0.0359432  -0.360878  
H -0.419725   1.27642    3.41894   0.349459    -0.272527   -0.0135555 
36
Energy=-232.791727081 Properties=species:S:1:pos:R:3:forces:R:3
C  4.98114    3.42059   -2.75164    0.731352  -1.51747    0.561955  
N  4.69731    3.2326    -1.32416   -0.459712   0.590633  -1.63832   
C  5.24079    4.11219   -0.324125   0.173283  -0.30567   -0.345605  
C  3.84678    2.23433   -0.964877  -0.567626  -1.52874    0.617781  
C  4.05643    0.885     -1.36672    0.0850244  1.34545    0.0972603 
C  3.13297   -0.0780015 -1.08794   -0.633055  -1.10168    0.162902  
C  2.01596    0.166156  -0.284995  -1.57179    1.66842    0.177741  
C  0.81959   -0.657245  -0.10897    0.972698  -1.36838    0.489956  
C -0.23331   -0.602733   0.730041   1.2364     0.919395   0.282173  
C -1.15153   -1.68734    1.0251    -1.13633   -0.911856  -0.491726  
C -0.864358  -2.81366    1.8147     0.142884   0.373076  -0.141048  
C -1.79057   -3.80248    2.06312   -0.499988   0.115713   0.5378    
C -3.09194   -3.66131    1.59454    0.802628   0.335612  -0.741912  
N -4.03453   -4.69792    1.88742   -0.0508707  0.762056  -0.337888  
O -5.17294   -4.35112    2.0955    -0.465166  -0.0431569  0.0504209 
O -3.62525   -5.82867    1.88293    0.142884  -0.665285   0.194237  
C -3.38615   -2.60027    0.73061   -0.514865  -0.285541   0.238452  
C -2.43787   -1.61917    0.468117  -0.586047  -0.0576462 -0.173622  
C  1.87532    1.47966    0.216436   0.366033  -0.906221  -0.0842235 
C  2.75279    2.45615   -0.108336   0.510232   1.25327   -0.280298  
H  5.79293    2.70818   -3.01374   -0.291015   0.212782  -0.288407  
H  5.38632    4.38546   -2.83005    0.440611   1.34574   -0.379631  
H  4.16846    3.29582   -3.50183    0.137628  -0.0404085  1.07123   
H  5.54381    5.09325   -0.713629  -0.278276  -0.3304     0.0811933 
H  4.51192    4.18788    0.465043  -0.114565   0.439301   0.336853  
H  6.1108     3.59613    0.0863172  0.39202    0.255836   0.222349  
H  4.95624    0.625894  -1.89801   -0.0221596  0.0644849 -0.226938  
H  3.31005   -1.07887   -1.4748    -0.13506    0.0500018  0.0926711 
H  0.968963  -1.58495   -0.640444  -0.339526  -0.461747  -0.160389  
H -0.452036   0.282214   1.34281    0.218965  -0.181934  -0.330734  
H  0.0898114 -2.91405    2.28529    0.505899   0.0881918 -0.00704343
H -1.6163    -4.63497    2.73906    0.342719   0.150838  -0.22766   
H -4.39101   -2.62997    0.296372   0.431851   0.428908   0.0799925 
H -2.71349   -0.783066  -0.194533   0.248331  -0.51842    0.406415  
H  1.07917    1.70345    0.886003  -0.493354   0.108643   0.16053   
H  2.51882    3.47524    0.213519   0.277963  -0.283815  -0.00646431
36
Energy=-232.608504871 Properties=species:S:1:pos:R:3:forces:R:3
C  6.67733   1.64278  -0.554484  -1.11372    -0.757445   0.179909 
N  5.59932   2.21714   0.257852   1.16441    -0.165111  -0.773334 
C  5.79282   3.4814    0.918535  -0.865099   -0.12405   -0.584699 
C  4.41611   1.55624   0.368421  -1.31759    -1.1283     0.586252 
C  4.34662   0.204454  0.808848   0.440172    1.20603   -0.40902  
C  3.16257  -0.470739  0.806113  -0.834371   -0.725764   0.354023 
C  1.94673   0.151588  0.512055  -0.172003    1.19868   -1.9738   
C  0.706275 -0.558515  0.214933  -0.872558   -0.597229   1.21406  
C -0.386821 -0.366483 -0.549119   1.20922     1.35103   -0.455458 
C -1.66984  -1.05071  -0.565021  -0.765032   -1.41767    0.765565 
C -1.97366  -2.09941  -1.44959    0.201854    0.292896   0.190177 
C -3.14759  -2.81628  -1.37662   -0.202016   -0.667953   0.58142  
C -4.04475  -2.56633  -0.344296   0.71604     1.15976   -0.372925 
N -5.2488   -3.33829  -0.288729   0.227784   -0.0632795  0.474504 
O -5.14418  -4.48532   0.075858  -0.0625572  -0.265898  -0.0995872
O -6.26921  -2.77882  -0.591859  -0.547546    0.182098  -0.103163 
C -3.81687  -1.47108   0.49669   -0.614272   -0.293271  -0.111199 
C -2.63932  -0.739725  0.400868  -0.241639    0.209719   0.30051  
C  2.00348   1.52737   0.195021  -0.295019   -1.09441    0.386431 
C  3.1815    2.18872   0.133067   1.1296      0.922217  -0.351418 
H  6.44234   0.571803 -0.73619    0.0334047   0.677253  -0.0467538
H  7.52082   1.66737   0.0693928  1.61733     0.0314652  0.564073 
H  6.92667   2.10405  -1.53625   -0.618037    0.177521   0.643256 
H  6.46618   3.46697   1.78593    0.0193763  -0.217639  -0.302345 
H  6.10764   4.1806    0.162376   0.499326    0.661646  -0.0262841
H  4.79134   3.77705   1.23685    0.223723    0.224465   0.318752 
H  5.2426   -0.287654  1.14668    0.149481   -0.078378  -0.173335 
H  3.17585  -1.52074   1.08909   -0.139948    0.0908276 -0.0692348
H  0.654629 -1.35206   0.945025  -0.416681   -0.752989  -0.0507984
H -0.448608  0.436106 -1.29644    0.571009    0.0100507  0.221342 
H -1.2679   -2.39964  -2.19372    0.371322    0.093718  -0.303972 
H -3.36293  -3.68389  -1.99402    0.280301    0.30012   -0.182062 
H -4.63066  -1.25592   1.19715    0.62905     0.181625  -0.0342516
H -2.48095   0.098717  1.09806   -0.00798331 -0.546144  -0.437269 
H  1.10068   2.06508   0.0274373 -0.535028    0.152506  -0.244565 
H  3.16568   3.21855  -0.235824   0.1377     -0.228096   0.325208 
36
Energy=-232.704669853 Properties=species:S:1:pos:R:3:forces:R:3
C  6.43767   0.929196  2.04222    0.962496   -1.58674     0.599841 
N  5.73861  -0.346151  1.85576    0.223868    0.624544    0.0524469
C  6.25818  -1.60593   2.31888    0.37436     0.953401    0.96922  
C  4.55089  -0.348691  1.1937    -1.18       -0.0035755  -1.52648  
C  4.40109   0.254166 -0.0870201  0.518568   -0.381091    1.19203  
C  3.17714   0.336072 -0.681261  -0.692361   -0.071753   -0.828151 
C  2.04259  -0.279118 -0.14612   -0.0828776   0.854059    2.04826  
C  0.698518  0.019405 -0.61769   -0.67115    -0.736276   -1.14668  
C -0.483359  0.416311 -0.106669   0.0441672  -0.0846473   1.76828  
C -1.81195   0.419673 -0.701465   0.274122   -0.0394481  -1.50088  
C -2.95305   1.05138  -0.178636   0.485555   -0.0588186   0.0802992
C -4.14931   1.10632  -0.859293  -0.172093    0.461604   -0.615098 
C -4.2316    0.59734  -2.1505     0.976953   -0.692951    0.732085 
N -5.48038   0.684024 -2.84461    0.0341047  -0.251459    0.0352269
O -6.30481  -0.157298 -2.57619   -0.225149   -0.08819    -0.0182126
O -5.61599   1.58901  -3.62483   -0.144021    0.342183   -0.388619 
C -3.14356  -0.117635 -2.66406   -0.471498    0.0219665  -0.314587 
C -1.94768  -0.186474 -1.95992   -0.423869   -0.353771   -0.721307 
C  2.2203   -0.98401   1.06551   -0.521693    0.522513   -1.1114   
C  3.41743  -1.01563   1.69387    1.15154    -0.00983041  0.98759  
H  6.803     0.964536  3.09127   -0.00258434 -0.0694933  -0.468327 
H  5.72153   1.68996   1.94387   -0.858973    1.03112    -0.298681 
H  7.30347   1.14443   1.37674   -0.459279   -0.449001    0.169529 
H  5.48318  -2.34685   2.55639    0.295967    0.3926     -0.303664 
H  6.97789  -1.97409   1.60737    0.244971   -0.559842   -0.395314 
H  6.80467  -1.34328   3.22666    0.133958   -0.484171    0.312114 
H  5.26734   0.65002  -0.588989   0.0805864   0.2324      0.11063  
H  3.10689   0.864945 -1.62895   -0.144744   -0.0555275   0.114796 
H  0.699296 -0.296233 -1.65006   -0.38325     0.287447   -0.645985 
H -0.597724  0.722855  0.941855   0.687068   -0.048888   -0.162031 
H -2.90911   1.55054   0.765229   0.168076    0.0790045   0.472782 
H -5.01529   1.66252  -0.511406   0.288275   -0.164242    0.346931 
H -3.3296   -0.602309 -3.62825    0.542972    0.146265    0.323689 
H -1.10282  -0.734195 -2.40753   -0.636543    0.360142    0.302222 
H  1.40466  -1.52569   1.48213   -0.576781   -0.108486    0.229537 
H  3.45695  -1.47475   2.6861     0.159255   -0.0110509  -0.402107 
36
Energy=-232.945488418 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76042  -0.160802  -1.43749    -1.13944   -1.03257      0.446912 
N  6.11245   0.149807  -0.158194    0.819478  -0.385367    -1.18138  
C  6.86088   0.665556   0.95856    -0.580664   1.01039     -0.591083 
C  4.77274  -0.0469049 -0.0337721  -1.63151   -0.765788     0.351072 
C  4.16697  -1.30454   -0.31219     0.782722   1.01173      0.0912224
C  2.81168  -1.44745   -0.287291   -1.04162   -0.552934     0.148846 
C  1.95921  -0.427198   0.142165   -0.228947   2.22581     -0.681728 
C  0.512202 -0.372335  -0.0592883  -0.247321  -1.41612      0.716061 
C -0.443061  0.575411   0.00970805  0.80021    1.02913      0.0782516
C -1.88663   0.422776   0.01857    -0.557572  -0.846992    -0.13585  
C -2.54817  -0.482526  -0.828376   -0.0627679 -0.146414     0.177262 
C -3.90952  -0.686649  -0.779389   -0.126107  -0.616307     0.488591 
C -4.66797  -0.0457028  0.193749    0.676111   0.644819    -0.427766 
N -6.07846  -0.286497   0.228921    0.885406  -0.0705513    0.124332 
O -6.46443  -1.33031   -0.241233   -0.373514  -0.295832    -0.185347 
O -6.76391   0.561518   0.736012   -0.707134   0.460626     0.338353 
C -4.05723   0.928903   0.99119    -0.346672   0.0549972    0.0471218
C -2.68631   1.14351    0.918891   -0.295689   0.521173     0.275544 
C  2.57325   0.782515   0.537196   -0.48213   -0.879579    -0.0518471
C  3.91222   0.953552   0.454378    1.31065    0.582436    -0.148506 
H  6.40598  -1.16453   -1.75708     0.155913   0.541076    -0.105506 
H  7.77912  -0.257939  -1.20486     1.50607   -0.0803427   -0.0553197
H  6.64002   0.5298    -2.302      -0.320053  -0.000595186  0.886023 
H  6.86974   0.0351116  1.85771    -0.0323659 -0.0975036   -0.417879 
H  7.85184   0.896219   0.605618    0.452136  -0.0688029    0.209764 
H  6.36678   1.61338    1.18033     0.326892   0.22018      0.685364 
H  4.79019  -2.15076   -0.545811    0.0581685 -0.0149927   -0.215303 
H  2.39719  -2.41168   -0.572242   -0.0892338  0.139006     0.0397553
H  0.176692 -1.39787   -0.092809   -0.622399  -0.322428    -0.312059 
H -0.205973  1.6454     0.0830134   0.397443  -0.403107     0.171069 
H -1.99345  -1.07782   -1.52111     0.384007  -0.0268203   -0.315374 
H -4.42674  -1.4422    -1.36414     0.308822   0.202608    -0.173832 
H -4.74324   1.4846     1.63909     0.609866  -0.119545    -0.017449 
H -2.23507   1.89918    1.58182    -0.215421  -0.488521    -0.411676 
H  1.97646   1.56877    0.934577   -0.392251   0.403042     0.038431 
H  4.3092    1.95208    0.659883    0.0189141 -0.415907     0.11393  
36
Energy=-232.905753535 Properties=species:S:1:pos:R:3:forces:R:3
C  6.51908   2.2863    0.034829   1.29028    -1.08025     0.79831  
N  5.89904   1.24974   0.866481   1.14889     1.28229    -0.714547 
C  6.63995   0.571157  1.896     -0.0433491  -0.208822   -0.508338 
C  4.59245   0.943676  0.646992  -1.39157    -0.910269   -0.60516  
C  4.10324   0.614479 -0.648548   0.911192    0.601942    1.06027  
C  2.77139   0.419684 -0.863207  -1.16913    -0.515562   -0.348999 
C  1.84144   0.39183   0.179128   1.20369     0.188879    1.04075  
C  0.420456  0.190318  0.127989  -1.60047    -0.968369   -1.35831  
C -0.212029 -0.839401 -0.467956   1.00534    -0.307419   -0.227238 
C -1.63272  -1.0798   -0.651134  -1.36968     0.530403    0.238374 
C -2.52014  -1.20053   0.431652   0.13598     0.222965   -0.175176 
C -3.88043  -1.33948   0.265377  -0.560851    0.494467   -0.153055 
C -4.42879  -1.27648  -1.01071    1.19029    -0.565425   -0.0553145
N -5.84683  -1.40561  -1.15639    0.283367   -0.149627    0.0150393
O -6.3408   -2.42727  -0.741951  -0.224129   -0.144795    0.144469 
O -6.43366  -0.487296 -1.66476   -0.388406    0.365697   -0.3662   
C -3.568    -1.24907  -2.11391   -0.591822    0.0581078  -0.0312431
C -2.19499  -1.13126  -1.93594    0.00733431 -0.200806   -0.443163 
C  2.34883   0.596205  1.48193   -0.564947   -0.206072   -1.08556  
C  3.65909   0.853813  1.69601    1.31451     0.687937    0.483219 
H  7.35971   2.7196    0.61863   -0.337545   -0.295691   -0.373818 
H  5.8098    3.04973  -0.0892997 -0.959392    1.04406    -0.429827 
H  6.91949   1.98477  -0.958928  -0.272013   -0.200173    0.563332 
H  7.58643   1.06038   2.16217   -0.496982   -0.00876323 -0.118252 
H  5.98002   0.460807  2.73985    0.134031    0.00205073  0.610709 
H  6.84084  -0.429379  1.50836    0.434509   -0.314123    0.221682 
H  4.79668   0.519973 -1.46665    0.0706956   0.245664   -0.083997 
H  2.44279   0.23596  -1.88351   -0.109366   -0.0185418   0.174608 
H -0.202119  0.977814  0.525054  -0.0170138   0.0912016   0.303935 
H  0.330759 -1.67279  -0.934115   0.362658    0.527974    0.159695 
H -2.15754  -1.14702   1.43546    0.359333   -0.0604389   0.322299 
H -4.5901   -1.34757   1.08795    0.404452   -0.188767    0.0901247
H -4.06685  -1.33676  -3.0848     0.603891    0.219737    0.186423 
H -1.54966  -1.08418  -2.82783   -0.348038   -0.0145107   0.593987 
H  1.69493   0.519742  2.31788   -0.468241    0.0663937   0.389197 
H  3.96333   1.12228   2.712      0.0524964  -0.271341   -0.318228 
36
Energy=-232.778159013 Properties=species:S:1:pos:R:3:forces:R:3
C -1.02307   4.58261  -2.40862   -0.487075   0.424302   0.542155  
N  0.286181  4.06577  -2.71947   -1.21738    0.654071  -1.27093   
C  1.21789   5.148    -2.8289    -0.305491   0.831507   0.394567  
C  0.66083   2.8718   -2.12948   -0.348928  -1.34859   -0.646445  
C  1.1305    2.83823  -0.835681   0.713239   1.05909   -0.499161  
C  1.3223    1.67894  -0.194985   0.668251  -1.62343    0.734033  
C  1.0201    0.458935 -0.802512   0.294008   0.0938032 -1.0716    
C  1.21983  -0.773101 -0.156013   0.646555  -2.38238    1.15151   
C  1.33658  -1.04942   1.17531   -0.189904   0.490535  -0.830594  
C  1.58887  -2.33363   1.7487     0.0127726 -0.577075  -0.215897  
C  2.09182  -3.41724   1.0393     0.418207  -0.702092  -0.606839  
C  2.44328  -4.58152   1.70153   -0.413297   0.253736  -0.588102  
C  2.16396  -4.73232   3.03871    0.127537   0.379991   1.21429   
N  2.64889  -5.88034   3.74595   -0.287417   0.358701   0.423162  
O  3.05142  -6.80898   3.07145    0.0431861 -0.105673   0.566448  
O  2.6289   -5.80757   4.975      0.19917   -0.59909   -1.02744   
C  1.59751  -3.68636   3.79109    0.596421  -0.128146  -0.0789466 
C  1.3649   -2.51486   3.11713   -0.239255   0.256459   0.534844  
C  0.672138  0.439555 -2.17451   -0.438096   0.53409    0.621053  
C  0.498815  1.63114  -2.82784   -1.40514    1.66937    0.240226  
H -1.64969   3.81258  -1.97385   -0.387294  -0.345304  -0.607752  
H -1.53122   5.16833  -3.24161    0.715677  -0.999536   0.806466  
H -0.874888  5.25416  -1.55228   -0.350964   0.529454  -0.00318951
H  1.59293   5.0695   -3.81163    0.532133   0.614081  -1.41976   
H  0.7587    6.16555  -2.62094    0.515296  -1.23698   -0.330298  
H  2.05654   5.00646  -2.19308    0.822041   0.026129   0.908366  
H  1.48864   3.7157   -0.348543  -0.240037   0.747252   0.196365  
H  1.84841   1.70457   0.746014  -0.35586   -0.247218   0.321559  
H  1.3533   -1.67286  -0.802589  -0.332288   0.871541   0.28179   
H  1.21437  -0.315627  1.94829   -0.174179   0.627732  -0.114321  
H  2.27627  -3.38376  -0.0398022 -0.0193611  0.180873   0.529393  
H  2.91669  -5.38991   1.18572    0.127189  -0.271074  -0.223221  
H  1.51885  -3.78847   4.88402   -0.211564   0.0580511 -0.777517  
H  0.991843 -1.66055   3.64817   -0.154345   0.185105   0.326274  
H  0.376827 -0.455396 -2.69808    0.315377  -0.24907    0.211639  
H -0.05259   1.67338  -3.78069    0.810811  -0.0302187  0.307861  
36
Energy=-232.392248049 Properties=species:S:1:pos:R:3:forces:R:3
C  5.82202  -0.786686   2.94125   -0.0539102  0.320244  -2.08242  
N  4.50199  -1.21926    3.33746    1.11463   -0.541049   1.314    
C  4.33951  -0.902024   4.72493   -1.10869    1.04662    0.0100554
C  3.44561  -1.029      2.46461   -0.628956  -1.00478   -1.23545  
C  2.8741    0.21341    2.30508    0.182119  -0.127717   1.30287  
C  1.97969   0.448795   1.33769   -1.6127     0.168139  -1.14886  
C  1.61744  -0.548294   0.430264   0.222414  -1.03231    0.630936 
C  0.677512 -0.332525  -0.592365  -2.22125    0.634808  -1.87121  
C  0.235894  0.839192  -1.135      0.377611  -1.38356    1.43637  
C -0.856797  0.934579  -2.05955   -0.404088  -0.0171584 -1.08309  
C -2.10503   0.327305  -1.9999    -0.198795  -0.474998   0.54751  
C -3.07138   0.625652  -2.94583    0.221535  -0.320208  -0.128578 
C -2.76246   1.40825   -4.03254    0.750653   1.02135   -0.0407143
N -3.79055   1.82735   -4.93849   -0.662613   0.465069  -0.130288 
O -4.17548   1.0032    -5.74595   -0.12663    0.603454   0.190177 
O -4.20551   2.97771   -4.7945     0.403211  -1.32367   -0.446379 
C -1.4923    1.99815   -4.17291   -0.849572   0.303346   0.125917 
C -0.601149  1.76189   -3.15764    0.258434   0.365841  -0.300513 
C  2.07012  -1.87239    0.643985   0.54595    0.794902  -0.0659051
C  2.96935  -2.1076     1.65037    2.05622    0.708236   0.519478 
H  6.50632  -1.62219    3.03228    0.437243   0.042453   0.700646 
H  6.23546   0.189272   3.35566   -0.662964  -1.14829   -0.256677 
H  5.73553  -0.691917   1.85048    0.336214   0.481602  -0.114829 
H  5.33287  -0.818654   5.06967    0.881018   0.513704   0.906077 
H  3.73524   0.0406186  4.91409    0.653237  -0.784882  -0.0400962
H  3.91504  -1.70545    5.27444   -0.866599  -0.768992   0.385959 
H  3.01329   0.98858    3.0229     0.599245   0.404452   0.340485 
H  1.44184   1.38307    1.36547    0.0949625  0.197435  -0.487466 
H  0.160779 -1.22952   -1.00928    0.570005   0.552986   0.395348 
H  0.632764  1.80168   -0.876179   0.454753   0.103785   0.188051 
H -2.39177  -0.357841  -1.19494    0.320344   0.402602  -0.188331 
H -4.06499   0.239083  -2.86248   -0.298277  -0.22604    0.103037 
H -1.32308   2.73106   -4.97622    0.08419   -0.648977   0.431371 
H  0.362511  2.23316   -3.1751     0.273545   0.19134   -0.178001 
H  1.87463  -2.68278   -0.0396254 -0.417182   0.145981  -0.0831107
H  3.56765  -3.03259    1.66315   -0.725314   0.334293   0.353643 
36
Energy=-231.749623006 Properties=species:S:1:pos:R:3:forces:R:3
C  6.15819  -1.97754      0.406103   0.687483   -1.07852   -1.13174  
N  5.08553  -2.61928      1.13027    0.988431   -0.878536  -1.17304  
C  5.51639  -3.00029      2.44225   -0.328465   -0.871406  -0.13232  
C  3.83445  -2.06614      0.923282  -1.44492    -0.426002  -0.957667 
C  3.46301  -0.899801     1.55363    0.793233   -0.847632   0.900211 
C  2.33418  -0.260332     1.22494   -1.85815     0.494059  -0.360016 
C  1.50654  -0.73318      0.20501    0.686922   -1.44702    0.316211 
C  0.305825 -0.000531959  0.0186841 -3.12836     2.03354   -1.78656  
C  0.116985  1.14251     -0.702564   1.38094     0.606812   2.1167   
C -1.05912   2.03514     -0.740614  -1.05276    -1.51258   -0.525981 
C -1.34173   3.37154     -0.486397   1.03742     0.211203   0.221127 
C -2.5334    3.92703     -0.921094  -0.0898907  -0.257169   0.450296 
C -3.50875   3.1337      -1.47622    0.0749352  -0.991819  -0.815562 
N -4.68329   3.72446     -2.04611   -0.279109    0.289673  -0.608923 
O -5.45845   4.25289     -1.27199    0.0754159  -0.0427516 -0.608848 
O -4.78284   3.66223     -3.27187   -0.196697    0.0722251  1.40297  
C -3.29664   1.76033     -1.69944   -0.265804    0.727155  -0.549559 
C -2.06197   1.27548     -1.35121   -0.938226   -0.283539  -0.0729937
C  1.7746   -1.99898     -0.369194   0.194273    1.14268    0.0298803
C  2.92192  -2.65618     -0.0107022  2.29157     0.513888  -0.0323807
H  6.67048  -1.21951      0.987109  -0.288236    0.935929  -0.0249593
H  5.92505  -1.65539     -0.660212   0.00892902 -0.308087   1.56358  
H  6.91321  -2.7744       0.370988   0.206413    0.0172252 -0.618511 
H  4.72045  -2.69832      3.06504   -0.959454   -0.325568   1.31834  
H  5.7636   -4.10239      2.55963   -0.391338    1.11411   -0.325264 
H  6.35164  -2.42023      2.74805    1.09807     0.380171   0.329923 
H  3.9802   -0.540292     2.41316    0.763951    0.214322   0.242926 
H  2.00885   0.546851     1.86176   -0.0708218   0.433574  -0.367903 
H -0.646361 -0.436334     0.404502   0.802949    0.194655   0.0597085
H  0.912392  1.68783     -1.1725     0.923972   -0.299276  -0.0398634
H -0.632717  4.04193      0.0110855 -0.0925441  -0.422962  -0.275784 
H -2.72689   4.97349     -0.815544   0.0268166   0.349715   0.155953 
H -4.03916   1.18551     -2.27331    0.43582     0.245399   0.566734 
H -1.81649   0.250737    -1.55287   -0.184221   -0.280114  -0.147179 
H  1.2121   -2.40646     -1.19371   -0.41598     0.156671   0.161011 
H  3.31888  -3.47279     -0.63466   -0.492561    0.139977   0.719488 
36
Energy=-231.860654028 Properties=species:S:1:pos:R:3:forces:R:3
C  6.60851  -0.359775  -0.455611  -1.18624    1.72608    0.132587 
N  5.72488  -1.30567   -1.09812    1.73364   -0.319448  -0.485782 
C  6.29696  -2.6097    -0.942229  -0.980056  -0.694119   0.993026 
C  4.3596   -1.1363    -0.952021  -1.26444    0.89745   -0.942361 
C  3.72534  -1.47853    0.221111   1.06483   -0.959542  -0.255819 
C  2.44593  -1.15295    0.440932  -1.7462    -0.0173534 -0.235079 
C  1.71466  -0.422526  -0.497443   0.656458  -0.947655  -0.897696 
C  0.362202 -0.231388  -0.0624658 -3.3328     2.2322    -0.208976 
C -0.187003  0.975682   0.259647   1.4489    -0.885476   1.7749   
C -1.50819   1.25271    0.852299  -0.832765  -0.785489  -1.3455   
C -2.00892   1.80027    2.02698    0.882187   0.252213   0.446895 
C -3.34531   2.15151    2.11817    0.301249  -0.324795   0.040522 
C -4.21932   1.82998    1.10746   -0.0356739  0.165948  -1.06633  
N -5.565     2.32078    1.14743   -0.605286  -0.757488  -0.170157 
O -5.72548   3.46615    1.52392   -0.247023  -0.514431  -0.0696315
O -6.43397   1.53127    0.776158   0.55604    1.08381    0.329233 
C -3.77368   1.21824   -0.0791972 -0.595802   0.587108   0.252258 
C -2.4251    0.986015  -0.169352  -0.801855  -0.329538  -0.331838 
C  2.28051  -0.174842  -1.77113   -0.370752   0.46526    1.24575  
C  3.58444  -0.530975  -1.99408    2.11353    0.445555   1.07832  
H  7.46442  -0.18055   -1.09586    0.535647  -0.464984   0.219407 
H  6.88006  -0.502026   0.640375  -0.298933  -0.187436  -1.20227  
H  6.05717   0.584675  -0.557094   0.0939264  0.247912   0.557438 
H  7.32401  -2.40742   -0.812555   1.21774   -0.358279   0.530962 
H  5.86035  -3.2033    -0.0782191  0.570961   0.46216   -0.706363 
H  6.23156  -3.18687   -1.83118   -0.536159  -0.647171  -0.871571 
H  4.17921  -2.12977    0.932039   0.686735  -0.0326593  0.450987 
H  1.95445  -1.59064    1.29522   -0.193618   0.44515    0.276956 
H -0.391203 -1.05252   -0.122089   0.98592    0.26656    0.290691 
H  0.377673  1.88447    0.337895   0.866859   0.0955193 -0.232931 
H -1.3765    2.02051    2.89367   -0.047265  -0.109901  -0.498773 
H -3.72668   2.65766    2.97958   -0.0365617  0.122826   0.345406 
H -4.47099   1.10456   -0.922961   0.443665  -0.183095   0.592947 
H -2.01455   0.578734  -1.07302   -0.127893  -0.0907407 -0.332688 
H  1.79852   0.42386   -2.52711   -0.441118  -0.173084   0.0829243
H  4.14808  -0.0980206 -2.83587   -0.477856  -0.713065   0.212556 
36
Energy=-231.364661615 Properties=species:S:1:pos:R:3:forces:R:3
C  5.08372   2.61041     -2.74543   0.187949   1.05388    -0.865837 
N  4.36264   1.53983     -3.39208  -0.514705   2.16092    -1.24704  
C  5.21378   0.764092    -4.24434  -0.898594  -0.803247   -0.49061  
C  3.4057    0.92475     -2.6047   -1.77452    0.148482    0.0799773
C  3.76145  -0.0110963   -1.65956   0.896125  -0.210562   -1.15145  
C  2.87379  -0.476264    -0.772493 -1.13905   -0.835742    0.280723 
C  1.56026  -0.00412176  -0.74906   0.332569  -1.02414    -0.245302 
C  0.870064 -0.647125     0.355106 -3.6778     0.45702     1.66689  
C -0.121389  0.0245998    1.00948  -0.601046   1.3707     -0.0579823
C -1.11931  -0.137402     2.10667   1.08225   -2.91434    -0.0902417
C -2.50271  -0.106702     1.98139  -0.334081   0.403988   -0.671275 
C -3.29958  -0.795548     2.88034   0.132857   0.564098    0.192906 
C -2.74385  -1.39325      3.98612   1.11929   -0.585351    0.0950169
N -3.54146  -2.21976      4.84293  -0.711533  -0.654009   -0.06339  
O -3.90071  -1.72954      5.8965    0.0849785 -0.588962   -0.323241 
O -3.81157  -3.34212      4.41444   0.185201   1.21472     0.740061 
C -1.35168  -1.40019      4.19298  -0.765057  -0.320376    0.164641 
C -0.593745 -0.798151     3.22148   0.354763  -0.00952765  0.485811 
C  1.11545   0.848157    -1.78809   0.230656  -0.120569    1.45417  
C  2.02705   1.30233     -2.70432   2.01349    1.07005     0.183229 
H  5.77656   2.26338     -1.98769  -0.206256  -0.0901634   0.927849 
H  4.45315   3.49836     -2.41516   0.603475  -1.39138    -0.224722 
H  5.77093   2.9464      -3.53354  -0.254946   0.688337    0.132039 
H  5.56192   0.000246708 -3.60567   0.76744   -1.84428     0.11279  
H  4.71242   0.353488    -5.17684   0.291742   0.474867    1.19124  
H  6.07737   1.31444     -4.52534   0.497468   0.60544    -0.555258 
H  4.70801  -0.499817    -1.68611   0.819476   0.176573    0.0135573
H  3.15945  -1.32512     -0.171857 -0.0430628  0.204986    0.485583 
H  0.935245 -1.72254      0.646083  0.594151   0.980842   -0.602232 
H -0.350431  1.05911      0.84149   0.784349   0.851366   -1.45117  
H -3.01099   0.407608     1.15874   0.428429  -0.299904    0.150787 
H -4.35858  -0.858535     2.74542  -0.343708   0.0936032  -0.142052 
H -0.929942 -2.00698      5.00848  -0.165544   0.618058   -0.427541 
H  0.476647 -0.823647     3.28966   0.301741  -0.149336    0.116884 
H  0.133463  1.29255     -1.81012  -0.235688  -0.388724    0.15422  
H  1.80355   2.18142     -3.32963  -0.0427999 -0.907323   -0.0190364
36
Energy=-231.971413432 Properties=species:S:1:pos:R:3:forces:R:3
C  5.28676    2.04496    2.99253  -0.94545    1.26051  -1.28034   
N  5.43089    0.816646   2.24353   1.56372    0.399849  0.771614  
C  6.19392   -0.0985069  3.03858  -1.1766    -0.808101  0.648329  
C  4.32399    0.362811   1.54868  -0.624863   0.272968 -1.69127   
C  3.27374   -0.238649   2.20508   1.20787   -0.425527  0.724901  
C  2.12604   -0.515295   1.57464  -0.73402   -0.826351 -0.954998  
C  1.93684   -0.172607   0.234643  0.256922  -1.19915   0.2921    
C  0.585143  -0.54559   -0.140676 -1.55206    0.710921 -3.20568   
C -0.0920879  0.20351   -1.05861  -0.0251853  0.489549  2.30608   
C -1.48905    0.0328337 -1.46309  -0.238243  -1.2271   -0.7796    
C -2.70659    0.62752   -1.15588   0.304417   0.679666  0.572129  
C -3.83416    0.334466  -1.90443   0.182502  -0.121324  0.266352  
C -3.79698   -0.652     -2.86063   0.730811  -0.299411 -0.916451  
N -4.91461   -0.862602  -3.73245  -0.666822   0.533324  0.147894  
O -5.2524    -2.0149    -3.92604  -0.0140159  0.53288  -0.326217  
O -5.44717    0.15367   -4.17947   0.310882  -1.21805   0.302249  
C -2.60204   -1.32907   -3.16833  -0.686388   0.335412 -0.387993  
C -1.48701   -0.931213  -2.47612  -0.181386  -0.61212  -0.389054  
C  3.03494    0.315002  -0.513851 -1.32607    0.274764  0.53044   
C  4.21256    0.575132   0.135988  0.583888   1.28528   1.88044   
H  6.2442     2.3478     3.40022  -0.0882041 -0.297451  0.556896  
H  4.42339    2.15329    3.72603   1.00066   -0.458585 -0.595214  
H  5.15067    2.77717    2.1853   -0.575998   0.429933  0.266658  
H  7.00475    0.486447   3.37467   0.949165   0.321852  0.924545  
H  5.60672   -0.557242   3.89547   0.654154   0.380874 -0.546485  
H  6.62597   -0.874247   2.45617   0.0169168 -0.919016 -0.682671  
H  3.38154   -0.630326   3.19022   0.249035   0.265352  0.754432  
H  1.40718   -1.13539    2.08616  -0.414702   0.322875  0.00774515
H  0.0659913 -1.50031    0.11316   0.879151   0.948462  0.431073  
H  0.264565   1.13965   -1.44244   0.638205   0.285133  0.0873442 
H -2.81691    1.3736    -0.361645  0.303073  -0.282494 -0.320682  
H -4.75621    0.850967  -1.74101  -0.270921   0.194389  0.15458   
H -2.57402   -2.00919   -4.03305   0.0082757  0.231868  0.731817  
H -0.533734  -1.36547   -2.70791   0.182437  -0.241474 -0.211313  
H  2.95394    0.647666  -1.53613  -0.280389  -0.349736 -0.1476    
H  4.9759     1.22276   -0.324062 -0.220769  -0.869964  0.0779536 
36
Energy=-232.091644726 Properties=species:S:1:pos:R:3:forces:R:3
C  1.11279  -5.20081   1.63926  -0.673      -1.06987    0.420195  
N  0.833158 -4.0923    2.52061  -2.19111    -1.38575    0.00885112
C  1.46475  -4.24937   3.79696  -0.325565    1.26775    0.53195   
C  0.795516 -2.85383   1.90516  -1.40241     0.998393  -0.510874  
C  1.95661  -2.18435   1.59003   0.157975   -0.458758   1.26881   
C  1.93949  -1.07864   0.836145 -0.193738    2.01614   -0.670674  
C  0.745842 -0.580702  0.310706 -0.9023     -0.732399   0.395494  
C  0.663567  0.521936 -0.564395  0.344491    2.85683   -1.32114   
C  1.63293   1.45228  -0.803525 -1.2259     -0.619401   1.95414   
C  1.40596   2.78055  -1.35481  -0.179748    0.221569  -1.63131   
C  1.06013   4.01888  -0.828156 -0.0177389  -0.2245     0.902299  
C  1.07917   5.14753  -1.63028  -0.181721   -0.254545   0.0681576 
C  1.29613   5.03582  -2.98278   0.797988   -0.575426  -0.692164  
N  1.4572    6.20683  -3.79291  -0.0488383   0.755138   0.421846  
O  0.846324  6.23707  -4.84424   0.5435      0.233824   0.21593   
O  2.18      7.08821  -3.3271   -0.805985   -0.711793  -0.732897  
C  1.59017   3.79442  -3.5773    0.239912    0.820476  -0.0396996 
C  1.66613   2.72071  -2.72753  -0.00723874  0.0574839 -0.675582  
C -0.481148 -1.15233   0.724899  0.789245   -0.54442   -0.50332   
C -0.454079 -2.27167   1.51427   0.852116   -2.00933   -0.0907897 
H  2.11885  -5.18396   1.23654   0.254951    0.391167  -0.805415  
H  0.312839 -5.42067   0.860219  1.07022     0.642621   0.88098   
H  1.16761  -6.05238   2.3307   -0.463172   -0.325785  -0.442007  
H  2.46163  -3.96214   3.60645   1.79224     0.672084   0.800913  
H  0.995627 -3.651     4.64039   0.424692   -0.500298  -1.20456   
H  1.51315  -5.27204   4.07883  -0.406104   -0.848687   0.365191  
H  2.88724  -2.43597   2.04407   0.495556   -0.612874   0.086306  
H  2.84927  -0.50419   0.763861  0.0964527  -0.0307548 -0.558011  
H -0.313     0.775627 -1.04126   0.608274   -0.389786   0.674597  
H  2.64125   1.36605  -0.447497  0.273038   -0.376206   0.311931  
H  0.812584  4.164     0.228851  0.20167    -0.301676  -0.386557  
H  0.905837  6.12013  -1.22082  -0.106847    0.27415    0.220212  
H  1.89812   3.76085  -4.6333   -0.437543   -0.105904   0.623147  
H  1.94702   1.75842  -3.10981   0.0927605  -0.209314  -0.291385  
H -1.43749  -0.856096  0.324984  0.12144     0.422503  -0.0302022 
H -1.34453  -2.91359   1.60804   0.412435    0.65734    0.435634  
36
Energy=-231.72818666 Properties=species:S:1:pos:R:3:forces:R:3
C  4.68768    3.76184   2.34863    0.466454   0.361833  -2.21483  
N  4.58765    2.34978   2.64375    1.21827    1.71619    0.714419 
C  4.67502    2.19918   4.06536   -0.121591   0.376996   0.719879 
C  3.66219    1.62643   1.91279    0.128383  -0.979603  -1.38361  
C  2.31584    1.71952   2.18543    0.756157  -0.17734    1.28371  
C  1.40237    1.17159   1.37514   -1.27114   -1.57529   -1.14078  
C  1.77826    0.51382   0.202596   1.33653    0.398172  -0.0394782
C  0.817071   0.162683 -0.800542  -2.7858    -2.77427   -1.53303  
C -0.0490411 -0.867069 -0.572806   0.183522   0.483015   0.878634 
C -1.07192   -1.63799  -1.28949    0.175737   1.14191   -2.28812  
C -2.26701   -1.05308  -1.6896    -0.689291   0.551429  -0.135904 
C -3.00057   -1.60505  -2.72634   -0.196606   0.0229968  0.766493 
C -2.63442   -2.81239  -3.27141    0.851029  -0.640776  -0.515183 
N -3.31621   -3.30792  -4.43024    0.302937  -0.630414   0.117367 
O -4.12255   -2.56292  -4.95385    0.087686  -0.571495  -0.183452 
O -3.00402   -4.44145  -4.79617   -0.655369   1.06617   -0.0636375
C -1.46491   -3.47781  -2.85857   -0.388649   0.252157  -0.379692 
C -0.712779  -2.84145  -1.90458    0.473413  -0.355205   0.45093  
C  3.15133    0.271614 -0.0420628 -0.79911    0.897232  -0.0125139
C  4.07869    0.818689  0.804973   0.584049   2.04007    0.933429 
H  5.30124    4.26596   3.08621   -0.511053   0.149657   0.221892 
H  3.74559    4.3359    2.06916    0.824099  -0.719652   0.602041 
H  5.35743    3.74867   1.47828   -0.316288   0.640093  -0.558939 
H  5.35058    1.40068   4.20166    1.20038   -0.836784   0.740412 
H  5.00573    3.14257   4.60403   -0.343766  -1.35874   -0.678621 
H  3.75488    1.86574   4.47741   -1.14923   -0.113356   0.757223 
H  1.95907    2.10432   3.11288    0.0466642  0.687978   0.441054 
H  0.382551   1.12724   1.7229    -0.324521   0.311278  -0.467893 
H  0.783764   0.537722 -1.8511     0.546767   0.0128568  1.03623  
H -0.174477  -1.3389    0.382455   1.03008    0.267009   1.19926  
H -2.64795   -0.12519  -1.24972    0.463613  -0.311552  -0.146522 
H -3.87279   -1.11764  -3.10754   -0.30851    0.194361  -0.0709061
H -1.12539   -4.36651  -3.41176   -0.269854   0.475583   0.576406 
H  0.221296  -3.26691  -1.5923     0.341951  -0.198856  -0.0384919
H  3.52045   -0.183349 -0.947066  -0.353682  -0.25283   -0.0458068
H  5.13201    0.915001  0.496763  -0.533254  -0.550814   0.45803  
36
Energy=-231.510013391 Properties=species:S:1:pos:R:3:forces:R:3
C -0.364833  -2.31797   4.83179  -0.425156   0.330264   0.551269  
N -0.585134  -2.81825   3.49795   0.707077  -1.31259    0.521845  
C -1.87042   -3.44042   3.38257  -0.544993   0.863013  -1.14266   
C -0.0938366 -2.06341   2.44779   1.69845   -0.176276  -0.733394  
C -0.783279  -0.966949  1.98077  -1.01876   -1.20536    0.150645  
C -0.236043  -0.126757  1.0943    0.826706   0.794433  -1.90637   
C  1.06933   -0.310585  0.634911  0.189742  -0.619222   1.00677   
C  1.74785    0.734327 -0.081087  1.26203    1.43827   -3.48182   
C  1.48165    0.894564 -1.40994  -0.695795  -1.04301   -1.78371   
C  2.1266     1.45792  -2.64144   1.07843    1.68652    2.79344   
C  1.5999     1.91484  -3.84321  -0.950459  -0.276318  -0.207332  
C  2.27713    2.86967  -4.58298  -0.101502  -0.74725   -0.00879337
C  3.54026    3.26722  -4.21516   0.620161   0.475597   0.811634  
N  4.17385    4.3525   -4.90367   0.758954  -0.316457   0.0769159 
O  3.44559    5.17188  -5.43057   0.51583   -0.0880533 -0.0528812 
O  5.40496    4.35829  -4.8794   -1.118      0.398859  -0.213664  
C  4.14543    2.78762  -3.03842   0.0167937  0.460119  -0.37694   
C  3.39443    1.92537  -2.28127   1.09239    0.179254  -0.227597  
C  1.75989   -1.49784   0.977484 -0.272963   1.12879    0.383128  
C  1.18252   -2.36266   1.86939  -0.915789   0.0781791  2.0289    
H  0.307964  -1.4683    4.82586   0.729558  -0.328116   0.0516324 
H -0.100321  -3.10429   5.61083  -0.0707248  0.839701  -1.12711   
H -1.31242   -1.8453    5.12321  -0.117329  -0.0257818  0.657791  
H -2.28951   -3.29592   4.33967  -1.3931     0.104251   0.828076  
H -2.52175   -3.01369   2.55602   0.6742    -0.394906   0.890329  
H -1.79651   -4.49277   3.26121   0.231091  -1.07216   -0.534728  
H -1.81703   -0.82384   2.19621  -0.485159   0.0758491  0.649168  
H -0.876501   0.611021  0.637773  0.312357   0.551948   0.153384  
H  2.60075    1.36115   0.272597 -0.784739  -0.918772   0.40903   
H  0.682594   0.393715 -1.92136  -1.14419   -0.959582   0.986798  
H  0.627006   1.58754  -4.22525   0.27421    0.106595   0.414117  
H  1.84351    3.29904  -5.46121  -0.202185   0.0548944 -0.298911  
H  5.0934     3.23176  -2.69903  -0.5003    -0.472876  -0.29683   
H  3.77469    1.57253  -1.34215   0.297269   0.0659304  0.1231    
H  2.78536   -1.68663   0.70352  -0.0227134  0.221225  -0.382783  
H  1.78957   -3.12208   2.38758  -0.521394   0.103036  -0.712458  
36
Energy=-232.351191807 Properties=species:S:1:pos:R:3:forces:R:3
C  6.48213    -1.42837  -0.962496   0.715131   -0.171502  -0.614095 
N  6.03694    -0.276552 -0.218296   0.979972   -0.521841   0.904692 
C  6.85431     0.870672 -0.478829  -0.990454    0.626755  -0.807387 
C  4.66903    -0.12375  -0.0787326 -1.10237    -0.591111   1.43058  
C  3.91037     0.418972 -1.09142    1.25423     0.890802   0.232554 
C  2.57295     0.404595 -1.04314   -2.13377     0.479442   0.642294 
C  1.89465    -0.193039  0.0206153  1.08581    -0.745387   0.411202 
C  0.487375   -0.453263 -0.0359144 -2.84296     1.13831    0.789436 
C -0.397165    0.583422  0.0367079  1.23842    -1.50396    0.299724 
C -1.80303     0.427209  0.267386  -1.10929    -0.162545  -0.478861 
C -2.43794    -0.428356  1.1592     0.216022   -0.556475   0.499596 
C -3.81184    -0.370648  1.32257    0.353015   -0.383407  -0.202769 
C -4.57658     0.425664  0.504099  -0.126484    1.29313   -0.408659 
N -5.97415     0.601261  0.767822  -0.135922   -1.04696    0.0832807
O -6.4997      1.61184   0.341318  -0.193844   -0.465721   0.358847 
O -6.51695    -0.315741  1.38487    0.00622271  1.09514   -0.435489 
C -3.9871      1.2664   -0.458528  -0.241402    0.180298   0.622984 
C -2.61678     1.25557  -0.511872  -0.229672    0.452917  -0.384417 
C  2.63041    -0.634011  1.14668   -0.221853   -0.354807  -1.11378  
C  3.99891    -0.595654  1.09661    1.63424    -0.678333  -1.33404  
H  5.66949    -1.90538  -1.49794   -0.325292   -0.56871    0.467301 
H  7.13397    -2.15639  -0.379181  -0.983375    0.775805  -0.485842 
H  7.07638    -1.01524  -1.7886     0.351757   -0.530555  -0.0463291
H  7.75951     0.4486   -0.817982   1.1976      0.182673  -0.681884 
H  6.40566     1.59398  -1.23053    0.530205   -0.622076   0.582073 
H  7.10231     1.39821   0.408771  -0.193883    0.662664   0.96287  
H  4.3518      0.989579 -1.87569    0.542069   -0.0962209 -0.579878 
H  2.03629     0.989776 -1.77285   -0.377028   -0.4538    -0.28717  
H -0.00471062 -1.45297   0.0262727  1.0112      0.644914   0.0230821
H -0.11145     1.61526  -0.0308393  0.481998    0.165186  -0.10931  
H -1.89075    -1.13348   1.79402   -0.00659355  0.46181   -0.294044 
H -4.30516    -0.955994  2.06933   -0.128231   -0.241842   0.24889  
H -4.61379     1.99336  -0.996936   0.448556   -0.637262   0.137723 
H -2.1051      1.91935  -1.18166    0.00979389  0.240855  -0.294658 
H  2.1835     -1.14971   1.9813    -0.384133    0.219165  -0.0351553
H  4.60284    -1.19187   1.79913   -0.329678    0.822652  -0.103364 
36
Energy=-233.005910297 Properties=species:S:1:pos:R:3:forces:R:3
C -1.93355     1.3691    -4.50024   1.40437    1.09607   -0.00238857
N -2.2083      1.58705   -3.09344   0.0174167  0.477442  -0.255643  
C -3.5935      1.80561   -2.74575  -0.265144  -0.822619  -1.57439   
C -1.25586     1.36668   -2.11771   0.0551688  0.126723  -0.095802  
C -1.52943     0.408124  -1.11759   0.643353   1.57593    0.392952  
C -0.514677    0.111822  -0.242829 -0.262811   0.658403  -0.15928   
C  0.705482    0.805365  -0.242391 -0.468009  -1.46685    0.702337  
C  1.77318     0.388413   0.611418  1.04776    0.368853   0.103462  
C  1.85889    -0.720067   1.37259   0.826929   0.146455  -0.0790743 
C  3.0837     -1.11517    2.06108  -0.248623   0.795107  -0.226537  
C  4.14962    -0.212143   2.23329  -0.391956  -0.298272   0.0452824 
C  5.31442    -0.579389   2.85141  -0.272027  -0.668459   0.373123  
C  5.4324     -1.85787    3.36973  -1.83091   -1.74703    0.0460305 
N  6.5889     -2.30552    4.04774   0.0714803 -1.23897   -0.51969   
O  7.39466    -1.50495    4.41192   0.974868   1.75997    0.542289  
O  6.78184    -3.50279    4.17719  -0.63827   -0.293677  -0.0600602 
C  4.33887    -2.79034    3.25037   1.0328     1.44607   -0.606493  
C  3.21666    -2.40886    2.56463  -0.647662  -0.365564  -0.192961  
C  0.940099    1.75599   -1.2016    0.120368   0.357307  -0.713762  
C -0.00766965  2.0547    -2.14514  -0.73045   -1.62324   -0.943397  
H -1.0786      0.705499  -4.585     0.319187   0.075506  -0.00975914
H -2.74266     0.854077  -4.88774  -1.77586   -1.14173   -0.836424  
H -1.77339     2.22752   -5.24757  -0.058131  -0.386073   1.52433   
H -4.28359     0.914192  -2.94311   0.842425   0.886507   0.200584  
H -3.89041     2.63697   -3.37568  -0.555221   0.0746092 -0.371744  
H -3.72998     2.15956   -1.76442   0.135105   0.0134418  1.32695   
H -2.52424     0.0911087 -0.884434 -0.205837  -0.512745  -0.524239  
H -0.712318   -0.65841    0.448824  0.0520448 -0.601568   0.785615  
H  2.67071     1.03141    0.528306 -0.609172  -0.359376   0.119221  
H  1.04972    -1.42021    1.39274  -0.223394  -0.216155   0.144751  
H  4.03333     0.795079   1.90792   0.0535618  0.421424  -0.189171  
H  6.13506     0.0680843  2.99771   0.593075   0.711539  -0.0243194 
H  4.42775    -3.78359    3.59808   0.264663  -0.63292    0.454669  
H  2.37789    -3.09648    2.36309   0.613546   0.235484   0.38049   
H  1.93024     2.15557   -1.26518   0.267532   0.485538  -0.0276462 
H  0.276425    2.49333   -3.08973  -0.152177   0.662858   0.270694  
36
Energy=-230.123048139 Properties=species:S:1:pos:R:3:forces:R:3
C  5.53135  -2.52769  -2.34455    0.780656   0.286001    0.403156 
N  4.60113  -3.07283  -1.37306   -0.0796289  0.0793888  -0.190523 
C  4.99466  -4.31298  -0.740993   0.175982   1.38664     2.23032  
C  3.52637  -2.3345   -0.91749   -0.275444   0.0383582   0.0803162
C  3.47317  -2.00341   0.454172  -1.59617   -1.10575    -0.919888 
C  2.46951  -1.15727   0.853486  -0.585745  -0.213783   -0.384403 
C  1.45637  -0.727151 -0.0173427  2.24533    5.12776     0.798133 
C  1.10657   0.967657  0.136847  -2.11188   -4.08787     1.21651  
C -0.175629  1.11249  -0.251013   0.683403   0.270613    0.648237 
C -1.12166   2.03084   0.375893  -0.289734   1.58336    -0.631753 
C -1.4678    3.26005  -0.216144   0.178149  -0.917608    0.112714 
C -2.31148   4.14546   0.398658  -0.629293  -0.443647    0.793014 
C -2.88397   3.80452   1.61237    0.896979  -2.04418     0.768523 
N -3.74789   4.68212   2.30796   -1.75351    0.118866   -0.607286 
O -3.57609   4.89652   3.46869    0.921548  -0.00653162  1.48788  
O -4.72851   5.11035   1.72278    0.340687   0.0468815  -0.71902  
C -2.58525   2.53161   2.22067    0.231328   1.87562    -1.00043  
C -1.68307   1.70235   1.6095     0.600371  -0.773013   -0.137505 
C  1.50734  -1.08604  -1.33924    0.136247  -0.0257757  -0.68609  
C  2.51931  -1.87703  -1.81674    1.53675    0.208923    0.635122 
H  6.37463  -3.20702  -2.42125    0.217489   0.0405061   0.135288 
H  5.02965  -2.58168  -3.24756   -0.857588   0.0211633  -2.35268  
H  5.95513  -1.45938  -2.33148   -0.828505  -1.22714     1.08521  
H  4.33332  -4.61931   0.141381   0.740601   0.574009   -1.37237  
H  5.9878   -4.0703   -0.379167   0.552104  -0.493888    0.867565 
H  5.14378  -5.13227  -1.38399   -0.459645  -0.906115   -1.17178  
H  4.01959  -2.54654   1.19642    0.716896   0.245789    0.0119337
H  2.49008  -0.862538  1.86513   -0.179151   0.581355    0.909284 
H  1.46947   1.59505   0.973869   0.224481  -0.842308   -0.841082 
H -0.592039  0.451868 -0.982819  -0.256605  -0.266511   -0.163473 
H -1.09361   3.49195  -1.18572    0.370879   0.144129   -0.417539 
H -2.59297   5.07592  -0.012523  -0.0347605  0.763814   -0.53589  
H -2.97559   2.27385   3.16752   -0.485228  -0.0338832   0.659615 
H -1.3452    0.753248  2.05898   -0.459037   0.579161   -0.126362 
H  0.80851  -0.620491 -2.0018    -0.179305  -0.0220447  -0.480649 
H  2.78467  -1.85797  -2.86296   -0.488654  -0.562278   -0.1041   
36
Energy=-231.081700349 Properties=species:S:1:pos:R:3:forces:R:3
C  3.6428     -2.99132   -3.93373  -0.522771  -0.411853  -0.426793 
N  3.72494    -1.54841   -3.80055   0.302975  -1.42263   -1.2573   
C  4.13986    -0.879798  -5.01523  -0.0338605  1.8112     1.35604  
C  3.20851    -0.895942  -2.69812  -0.0694565  0.296044   0.13156  
C  2.14674     0.0141606 -2.89371   1.60273    0.331659   0.841732 
C  1.56404     0.544135  -1.77018   1.28313   -0.33034   -0.822032 
C  2.06257     0.30626   -0.479957 -4.16855    0.154876  -1.77598  
C  0.927508    0.851538   0.375349  2.79398   -0.296077   3.13896  
C -0.242934    0.42174    0.886031  1.39692   -0.170616  -0.849524 
C -0.795928    0.861545   2.16374  -0.744964   0.958487  -0.0468021
C -2.09242     1.398      2.27598   0.739274  -0.637416  -0.311119 
C -2.58178     1.86066    3.46771   0.506219  -0.399332   0.969083 
C -1.80333     1.75222    4.60759   2.57672   -1.11912   -0.398965 
N -2.22763     2.17982    5.8863    0.186199   1.61228    0.672726 
O -3.25099     1.74673    6.31984  -1.51102   -1.05565    0.197083 
O -1.60043     3.03955    6.48206   0.66355   -0.328436  -0.535684 
C -0.489049    1.16351    4.53243  -1.70039    1.12937   -0.526709 
C -0.00720537  0.77588    3.31068   0.680481  -0.22103   -0.593223 
C  3.11545    -0.55536   -0.313089 -0.49482   -0.0482535  0.976682 
C  3.70222    -1.16859   -1.38892  -1.2725    -0.62475   -1.63904  
H  4.11535    -3.26617   -4.87163  -0.140235  -0.0443815 -0.131968 
H  4.24931    -3.36097   -3.18169   1.34673   -1.31149    1.65715  
H  2.68219    -3.61555   -3.84095   0.508733   1.64718   -0.248622 
H  5.24903    -0.610691  -5.09954  -1.21569   -0.567023   0.405203 
H  3.55282     0.0297322 -4.94976   0.468387   0.837597  -0.506548 
H  3.81005    -1.34041   -5.90178  -0.170996  -0.952225  -0.929625 
H  1.94359     0.462138  -3.84374  -0.468613  -0.484914  -0.427519 
H  0.72632     1.16249   -1.93319  -0.792422   0.627732   0.120007 
H  1.5006      1.60295    0.952304 -1.00861    0.328022   0.295395 
H -0.772442   -0.378809   0.412634 -0.271111  -0.296027  -0.335481 
H -2.72437     1.40998    1.41902  -0.224889   0.160544  -0.512468 
H -3.54671     2.2703     3.5909   -0.84218    0.362869  -0.185229 
H  0.136858    1.11478    5.38167   0.253452  -0.0477296  0.776171 
H  1.01844     0.39594    3.16688  -0.65028    0.160354   0.37433  
H  3.37151    -0.829741   0.688525  0.394001  -0.101594   0.406997 
H  4.24618    -2.09282   -1.26538   0.59987    0.452683   0.141507 
36
Energy=-232.133982607 Properties=species:S:1:pos:R:3:forces:R:3
C -0.77877  -5.07074  -1.39991   1.24892    -1.22347    0.236458  
N -0.143763 -4.04556  -2.2056    0.859523   -2.05458   -0.817823  
C -0.321003 -4.2393   -3.6287   -0.00856423  2.65341   -0.382014  
C  0.412224 -2.89965  -1.67126   0.0919587  -0.28837    0.034292  
C -0.118902 -1.65108  -2.06227   1.85707    -0.468882   0.0327412 
C  0.359239 -0.539345 -1.41561   0.890278    0.207322   0.129573  
C  1.41603  -0.600656 -0.494082 -0.155006    0.12886    1.56577   
C  1.88496   0.373908  0.49765  -1.00608     1.80445   -0.960109  
C  1.81358   1.66624   0.12315  -0.139535    0.706547   0.96096   
C  2.06229   2.80008   1.00903   0.324608    0.0307508 -0.410465  
C  2.44642   4.06755   0.532329 -0.45389    -0.6218     0.00326005
C  2.72703   5.10381   1.38154  -0.289457   -0.284718   0.726566  
C  2.57988   4.92036   2.746    -0.424085   -2.05212    0.922003  
N  2.87068   5.92774   3.69531  -0.417779    1.31695   -1.04275   
O  2.65302   5.71996   4.84953  -0.167929   -0.871065   1.77577   
O  3.21823   7.02944   3.30428   0.370409   -0.060037  -0.667723  
C  2.142     3.64669   3.26136   0.836673    1.07528   -1.24288   
C  1.93799   2.61399   2.38555  -0.0571397  -0.570985   0.230727  
C  1.94088  -1.81964  -0.151448 -0.217275   -1.63772   -0.0904557 
C  1.4647   -2.97545  -0.7128   -1.90345    -0.270262   0.0204216 
H -0.132304 -5.25144  -0.546727  0.120092   -0.382914   0.26641   
H -1.65338  -4.66664  -1.02333  -2.11609     0.860473   0.918307  
H -1.10402  -6.09653  -1.80366   1.11408     1.64268   -0.267393  
H  0.500207 -3.78648  -4.28473  -0.922802   -0.57168    1.08963   
H -1.24949  -3.70365  -3.79342  -0.451902    0.407948  -1.15225   
H -0.529158 -5.22371  -3.93613   0.322914   -1.30573    0.108753  
H -0.683297 -1.52491  -2.9623   -0.678703   -0.186911   0.16059   
H -0.101438  0.374441 -1.66756  -0.278325    1.04855   -0.0296137 
H  2.17963   0.151743  1.54156  -0.00418869 -0.440572  -1.23689   
H  1.43132   1.92398  -0.842666  0.207546    0.0339351 -0.457745  
H  2.48342   4.23678  -0.518326  0.156445   -0.0138187 -0.564619  
H  3.01898   6.06658   1.06232   0.300829    0.719615  -0.487467  
H  2.06884   3.4741    4.30068  -0.102725    0.158051   0.802574  
H  1.68389   1.59262   2.71604  -0.00614375  0.926829   0.160864  
H  2.63717  -1.84394   0.660139  0.449235   -0.285784   0.0609627 
H  1.58459  -3.92181  -0.207437  0.650479   -0.130224  -0.396437  
36
Energy=-230.178693808 Properties=species:S:1:pos:R:3:forces:R:3
C  5.27332   3.76051   0.0334661 -0.444148  -0.692671  1.19324   
N  4.61077   3.2472   -1.15041    0.0349978  0.724292  1.48023   
C  5.30625   3.50072  -2.39255   -0.627795   1.14635  -0.00511796
C  3.55288   2.36607  -1.03979    0.0615499 -0.127036 -0.319414  
C  3.69094   1.07821  -1.60217   -1.58026    1.20867  -0.692904  
C  2.68198   0.180241 -1.36053   -0.353992   0.700489 -0.280689  
C  1.49928   0.537827 -0.694841   1.98429   -4.45903   3.5436    
C  1.11285  -0.784748  0.380804  -1.84054    2.24582  -3.90311   
C -0.117935 -0.618073  0.90314    0.305659  -0.553475 -0.275254  
C -1.08758  -1.70078   1.03774    0.430004  -0.802858  1.3203    
C -0.79821  -2.85376   1.79153   -0.0385503  0.777157 -0.411072  
C -1.68207  -3.89462   1.88715   -1.1187     0.121696 -0.394516  
C -2.91743  -3.7932    1.27018   -0.230694   2.40781  -1.5118    
N -3.90545  -4.80304   1.31934    0.0489715 -1.79827  -0.712364  
O -4.53582  -4.92828   2.3242    -0.759174   0.39264   1.58522   
O -4.03297  -5.58242   0.38997    0.406656   0.712794 -0.378203  
C -3.26079  -2.60397   0.530302   1.21555   -1.59153   0.762228  
C -2.32427  -1.61359   0.39909    0.326709   0.936692 -0.24905   
C  1.37018   1.80326  -0.184149  -0.0848173  0.292785  0.591621  
C  2.36854   2.72976  -0.334696   1.59223   -0.525059  0.0765362 
H  6.21231   3.23419   0.174042   0.261389  -0.401912  0.282734  
H  5.51838   4.73867  -0.197231   0.65451    2.27758  -0.323277  
H  4.77081   3.84106   1.06402    0.0277672 -0.760837 -1.77448   
H  6.04606   4.37384  -2.40388   -1.15845   -1.23513   0.468293  
H  4.48784   3.71362  -3.07153   -0.0142066  0.493663 -0.603153  
H  5.75782   2.63762  -2.79012    1.13062   -1.11135  -0.303888  
H  4.40693   0.860451 -2.36666    0.658531  -0.119257  0.317535  
H  2.83704  -0.796547 -1.7246    -0.0879821 -1.04887  -0.128717  
H  1.4029   -1.80083   0.0500834  0.221951   1.01542   0.275005  
H -0.472975  0.364448  1.13544   -0.287512   0.324377 -0.184161  
H  0.117164 -2.90254   2.33337    0.530535  -0.02791   0.141291  
H -1.50054  -4.77469   2.44085    0.440292  -0.65673   0.510669  
H -4.17928  -2.52779   0.014648  -0.766744  -0.075971 -0.227156  
H -2.48801  -0.715761 -0.220644  -0.208816  -0.590451  0.419268  
H  0.526158  1.99555   0.444122  -0.288946   0.389193  0.20998   
H  2.4546    3.56087   0.348829  -0.440896   0.410933 -0.499433  
36
Energy=-231.988903107 Properties=species:S:1:pos:R:3:forces:R:3
C  6.04653  -2.46083  -1.35614   0.661816   0.234641  -0.331887 
N  5.79496  -1.26392  -0.574684  1.24201   -1.44507   -0.0508273
C  6.95567  -0.415554 -0.408767 -1.61086    2.12212    0.135458 
C  4.51753  -0.867993 -0.229444 -0.139634   0.159447   0.0385142
C  4.03806   0.362044 -0.730464 -0.131063  -0.641849   1.88324  
C  2.72272   0.665839 -0.484816 -0.539276  -0.0716261  0.841579 
C  1.90524  -0.132272  0.33037  -0.928035  -1.0388    -0.573821 
C  0.445356 -0.170647  0.49282  -0.746314   2.4308    -0.934539 
C -0.169757  1.0274    0.450794 -0.419225  -0.714423  -0.199491 
C -1.61842   1.20772   0.429018 -0.59685    0.249037   0.663331 
C -2.30612   1.86382   1.46724   0.66567   -0.107777  -0.654408 
C -3.67003   1.9798    1.46949  -0.421217  -0.344867  -0.803472 
C -4.39372   1.48573   0.397465  1.18301   -1.32168   -1.70828  
N -5.80445   1.5418    0.314887 -0.550115   0.91041    1.4627   
O -6.31005   1.6795   -0.756656 -0.313786  -0.213824  -1.92141  
O -6.46846   1.57165   1.33745   0.564991  -0.272795   0.478726 
C -3.71265   0.850514 -0.703539 -0.373704   0.679048   1.81559  
C -2.35419   0.691394 -0.637254  0.658514  -0.401103  -0.280769 
C  2.39913  -1.30721   0.834743  1.18263   -0.989583  -0.0809697
C  3.68537  -1.70126   0.573849  0.715555   0.0667947 -1.85427  
H  7.02801  -2.82874  -1.07358   0.258063  -0.072104  -0.166461 
H  5.36342  -3.15786  -1.01326  -1.46211   -1.71053    0.557618 
H  5.96882  -2.5426   -2.49995   0.0829138  1.20404    1.18161  
H  7.02467   0.128414  0.595789 -0.33482   -0.917938  -1.19133  
H  6.7898    0.308141 -1.19927   0.63694    1.1737    -0.0653274
H  7.88114  -0.8555   -0.647236  0.800739  -1.03284    0.117743 
H  4.69271   1.13409  -1.07668   0.142339  -0.156617  -0.685255 
H  2.36318   1.5512   -0.929307 -0.659962   0.822344  -0.330354 
H -0.188012 -1.07802   0.530829  1.00118    0.550508   0.219433 
H  0.403688  1.91949   0.30689   0.243022   0.33074    0.27886  
H -1.74842   2.31562   2.25383   0.336899   0.0877305  0.451894 
H -4.22051   2.46268   2.22967  -0.26158    0.388372   0.800242 
H -4.25095   0.426614 -1.5072   -0.606017  -0.128627  -0.550333 
H -1.77963   0.142271 -1.40233  -0.573062   0.384638   0.294344 
H  1.70779  -1.961     1.32331   0.0539697 -0.303326   0.431147 
H  3.96324  -2.74285   0.630611  0.237376   0.0910012  0.731175 
36
Energy=-230.533332812 Properties=species:S:1:pos:R:3:forces:R:3
C  5.50589  -0.854229  3.44073   -0.0907969  1.88258   -0.371617 
N  5.32407  -1.26314   2.06167    0.486464   0.133825   1.08652  
C  6.2378   -2.28863   1.61229    0.990932   0.499394   0.856626 
C  4.21862  -0.889698  1.32255    0.107447  -0.0737667 -0.0780167
C  3.38038  -1.90399   0.81023    0.892186   1.51154   -1.19773  
C  2.21943  -1.50408   0.197849  -0.337548   0.808351  -0.414907 
C  1.91658  -0.153203 -0.0327804 -3.24468    0.437748   3.46418  
C  0.414818  0.531579  0.189405   1.30074   -2.29909   -3.48272  
C  0.126718  0.99439  -1.04277   -0.700175  -0.71569    0.653429 
C -1.23565   1.141    -1.54686   -0.877798   0.409531  -0.318734 
C -1.91823   0.100698 -2.20499    0.845337   0.458626   0.642715 
C -3.18962   0.262105 -2.68589   -0.372897   1.00921    0.24857  
C -3.84609   1.4629   -2.47562    1.36351    1.41318    1.24694  
N -5.16353   1.68046  -2.94003   -1.15115    1.00195    1.00684  
O -5.41565   1.58738  -4.10217    0.301305  -0.675634  -1.6664   
O -6.00294   2.05254  -2.13729    0.401009  -0.106149   0.5249   
C -3.18954   2.53087  -1.76291   -0.545651  -1.62785   -1.12692  
C -1.89309   2.35633  -1.35808    0.572368   0.246562   0.24032  
C  2.75959   0.816818  0.443872   1.05427    0.388209   0.516317 
C  3.90411   0.485993  1.12092    0.109058  -1.24469    1.12198  
H  4.56379  -0.457509  3.80619   -0.113815   0.322346   0.0189464
H  5.69357  -1.71188   3.98778    0.400633  -1.87689    1.23724  
H  6.33305  -0.130215  3.77637   -0.804135  -0.531724  -1.2367   
H  6.72877  -2.91803   2.43241   -0.9047     0.943708  -0.900705 
H  7.00073  -1.72719   1.08422    0.907644  -0.149467  -0.0481693
H  5.81803  -2.91393   0.877652  -0.725171  -0.936231  -0.608014 
H  3.7137   -2.91241   0.68181   -0.114273  -0.339414   0.612144 
H  1.57174  -2.27581  -0.111408  -0.917726  -0.537152  -0.316732 
H -0.429586  0.296631  0.865947   1.36875   -0.0521138 -0.151741 
H  0.908987  1.13179  -1.76009    0.244075   0.0289929 -0.30751  
H -1.44791  -0.850061 -2.29846    0.36847   -0.427812  -0.128257 
H -3.73258  -0.492896 -3.18512   -0.193343  -0.79889   -0.435006 
H -3.65669   3.46916  -1.63366   -0.601841   0.574983   0.0939528
H -1.30318   3.15834  -0.882927  -0.647954  -0.367635  -0.234344 
H  2.42511   1.83101   0.383715   0.172953   0.468124  -0.0324316
H  4.36045   1.1864    1.80396    0.456502   0.221334  -0.514967 
36
Energy=-230.952751683 Properties=species:S:1:pos:R:3:forces:R:3
C  6.20486    2.02985   -1.24486   -0.748914  -0.0618028 -1.74492  
N  5.85786    0.638188  -1.03257    0.382694  -0.128326  -1.41077  
C  6.97558   -0.252181  -0.808824  -0.967783  -0.331122   2.18244  
C  4.55233    0.214327  -0.878651  -0.118936  -0.030608  -0.271674 
C  4.19302   -0.427084   0.326916  -0.048699  -0.694874  -1.65289  
C  2.86377   -0.714896   0.508618   1.22338   -0.330945  -0.983716 
C  1.90427   -0.505845  -0.494099  -1.06833    1.30077    4.98952  
C  0.620151  -0.496197   0.471794  -0.421678  -1.42015   -4.84121  
C -0.336073   0.419067   0.723553   0.618285  -0.647313  -0.926599 
C -1.75448    0.081046   0.790522   0.131788  -0.601748   0.563177 
C -2.30567   -0.95987    0.0198252  0.596925   0.353994   0.447454 
C -3.63855   -1.26755    0.0698205 -0.368813   0.598857   0.639657 
C -4.46195   -0.573109   0.93978    1.00619    1.46918    1.35454  
N -5.84191   -0.85892    1.05037   -0.575534   0.641626   1.39027  
O -6.47667   -1.12819    0.077044  -0.273363  -0.675467  -1.80354  
O -6.37434   -0.739021   2.14104    0.516769   0.0680905  0.398245 
C -3.91656    0.466918   1.77672   -0.25501   -1.17847   -1.48764  
C -2.59278    0.792808   1.64815    0.407505   0.627312   0.106422 
C  2.27872    0.0885817 -1.67107   -1.05959    0.562205   0.0453694
C  3.57934    0.459633  -1.89118    0.947955   0.685459   1.56666  
H  5.28818    2.6112    -1.22974   -0.166354   0.0400532 -0.202623 
H  6.75758    2.33455   -0.42528    1.31325    0.726336   1.89593  
H  6.82403    2.39412   -2.14206   -0.890272  -1.22401    0.578795 
H  6.67601   -1.29595   -0.447446   0.211342   1.52621   -0.638695 
H  7.5142     0.261035  -0.0197478  0.672424  -0.370148   0.743661 
H  7.67125   -0.326288  -1.59461    0.389084  -0.178416  -1.4721   
H  4.91529   -0.884349   0.970139   0.357032   0.5798     0.446158 
H  2.60449   -1.12512    1.44414   -0.473261  -0.425404   0.803247 
H  0.308467  -1.55126    0.346829  -0.229416   0.428699   0.927342 
H -0.0890103  1.46015    0.745239   0.0617804  0.406948   0.0781624
H -1.66247   -1.54932   -0.590682   0.320106  -0.162642  -0.416013 
H -4.08822   -2.03885   -0.493164  -0.153245  -0.665329  -0.629113 
H -4.53723    1.03835    2.412     -0.639754   0.180207   0.506985 
H -2.12884    1.63131    2.19463   -0.536125  -0.539956  -0.121409 
H  1.50035    0.369078  -2.34897   -0.221789   0.058854  -0.517133 
H  3.81669    1.23328   -2.60567    0.0603466 -0.587874  -0.543972 
36
Energy=-231.375137621 Properties=species:S:1:pos:R:3:forces:R:3
C  6.50797   -1.81479  -0.12922    0.699612   0.116573  -0.180615 
N  5.97853   -0.481222  0.0892344  2.07644   -1.07011   -0.415829 
C  6.97892    0.54623  -0.102965  -1.0486     0.875102   1.31684  
C  4.62396   -0.230966  0.190582  -0.17015    0.142269  -0.105809 
C  4.01902    0.591875 -0.784555  -0.172497   0.162745   2.07523  
C  2.65303    0.713114 -0.738591  -0.953969   0.0595583  0.786321 
C  1.88218    0.157178  0.294125  -1.06113   -2.67308   -0.477583 
C  0.42909   -0.320417  0.371782  -0.345535   3.1053    -1.75099  
C -0.368497   0.762382  0.288977  -1.06698   -0.500298  -0.634066 
C -1.80508    0.707176  0.0328138 -0.227288   0.321435   0.220479 
C -2.50178    1.71578  -0.658997   0.818739  -0.542252   0.385319 
C -3.85539    1.65516  -0.853396  -0.542735  -1.00353    0.302258 
C -4.5553     0.547939 -0.404773   1.64131   -1.71357    1.42785  
N -5.95138    0.383685 -0.556386  -1.41562    1.4526     0.255838 
O -6.34501   -0.306401 -1.44612    0.0059154 -1.38214   -1.17891  
O -6.7233     1.02045   0.140831   0.74376    0.0827978  0.423521 
C -3.86107   -0.523583  0.265636  -0.456148   1.80604   -0.723902 
C -2.51858   -0.394978  0.502967   0.444078  -0.331041   0.26603  
C  2.49227   -0.611976  1.25068    1.51387   -0.578591   0.467548 
C  3.84555   -0.825993  1.22601    1.03727   -0.441529  -1.56701  
H  7.39072   -1.91217   0.49509    0.421207  -0.0637825 -0.0542172
H  5.80065   -2.46015   0.262269  -1.45771   -1.59528    0.784328 
H  6.7615    -2.27551  -1.15123   -0.360796   1.5316     0.696475 
H  7.86234    0.556442  0.624538  -1.28104   -0.448598  -0.749789 
H  6.38469    1.44212   0.0398878  0.370132   0.712573   0.373699 
H  7.32454    0.617208 -1.09413    0.813901  -0.321724  -1.33509  
H  4.58051    1.27639  -1.38512    0.259078  -0.375173  -0.578494 
H  2.21306    1.26997  -1.51772   -0.77665    0.459641  -0.678586 
H -0.0408268 -1.319     0.282672   1.2945     0.650597   0.217276 
H  0.0598151  1.74284   0.264164   0.191333   0.30652    0.0100683
H -1.95647    2.52993  -1.07576    0.304817   0.476761  -0.0713455
H -4.41219    2.39148  -1.36512   -0.214093   0.806957  -0.417784 
H -4.38463   -1.35372   0.655613  -0.565593  -0.592255   0.119418 
H -1.94135   -1.13543   1.0822    -0.716613   0.304822  -0.360067 
H  1.86006   -1.14133   1.93198    0.0469737 -0.141391   0.518017 
H  4.27415   -1.69023   1.71052    0.150218   0.400459   0.633567 
36
Energy=-232.164849389 Properties=species:S:1:pos:R:3:forces:R:3
C  5.05216   3.67705    1.83256   0.112864   0.819719   -0.379897 
N  3.61163   3.6835     2.00973   0.258692   0.181229    0.25598  
C  3.03184   4.94767    2.40683  -1.02443    0.166457   -2.46845  
C  2.82534   2.62512    1.5982   -0.102068  -0.258738    0.0103083
C  1.86912   2.85416    0.584748 -0.329286  -1.01637     1.66391  
C  1.19812   1.75945    0.100883 -0.441436  -0.678861    0.491852 
C  1.34606   0.479326   0.656918  0.852462  -1.12469    -0.566338 
C  0.967778 -0.841994   0.142916 -1.53107    0.771606   -1.62437  
C -0.184059 -0.88766   -0.554681  0.728246  -0.959722   -0.671776 
C -0.615386 -2.07216   -1.29063   0.310361  -0.23903    -0.0192442
C  0.303705 -2.92113   -1.93546  -0.30855    0.39471     0.638598 
C -0.101837 -4.02344   -2.63843  -0.914371  -0.103751    0.0739882
C -1.44785  -4.34585   -2.6755   -1.63708    1.52591     0.916646 
N -1.96717  -5.45235   -3.3869    1.45073   -0.776753   -0.668655 
O -2.90681  -6.03245   -2.93598  -1.75733   -0.315504    0.898667 
O -1.38018  -5.86628   -4.37257   0.45388    0.626999   -0.157532 
C -2.40826  -3.5213    -1.98464   1.62068   -0.45679    -0.871137 
C -1.97227  -2.38864   -1.35051  -0.308785   0.657602    0.236196 
C  2.25623   0.283118   1.66284   1.20773    0.652112    0.79903  
C  3.00571   1.32249    2.14839   0.925506   1.17867    -1.2827   
H  5.4563    4.50952    2.40014   0.0906527  0.205      -0.0726068
H  5.37515   2.81616    2.30649   1.02366   -1.88675     0.985231 
H  5.60127   3.65503    0.823084 -1.58254    0.352431    0.63142  
H  1.89918   5.00929    2.25488   1.58457   -0.298816    0.262859 
H  3.52357   5.64072    1.73302  -0.388113   0.930833   -0.332791 
H  3.28804   5.29119    3.36769   0.18898   -0.217399    1.53187  
H  1.50009   3.83177    0.355397  0.505301   0.298937   -0.491681 
H  0.543536  1.93907   -0.70532  -0.711761  -0.138413   -0.824056 
H  1.58733  -1.75881    0.18209  -0.356293   1.03431     0.508939 
H -0.755836  0.0045897 -0.704092 -0.399923   0.130489    0.235055 
H  1.34578  -2.72262   -1.84291   0.503707   0.226084   -0.0902287
H  0.556327 -4.68202   -3.13559   0.740188  -0.374428   -0.413827 
H -3.44304  -3.72496   -2.04022  -0.706136  -0.429645   -0.0783702
H -2.65971  -1.66922   -0.874217  0.213661  -0.67139    -0.285699 
H  2.45149  -0.72611    1.9585    0.079355  -0.210262    0.481406 
H  3.94832   1.13723    2.64086  -0.352056   0.00420756  0.677403 
36
Energy=-232.827318287 Properties=species:S:1:pos:R:3:forces:R:3
C  3.60204    2.819      0.958341   0.0374797 -1.2953     0.268909   
N  3.37886    1.90329   -0.161291   1.65115    0.78429    0.248595   
C  3.96931    2.33573   -1.41822   -0.41337   -0.145576   0.517036   
C  2.22045    1.18965   -0.210228  -2.12332   -0.86298   -0.330909   
C  1.13489    1.5947    -1.04795    0.962446  -0.418177  -1.13567    
C -0.0900148  0.968402  -1.07808    1.07067   -0.0439466 -0.19614    
C -0.311665  -0.0956113 -0.195202  -1.25186    0.301578  -0.814449   
C -1.57529   -0.743159  -0.0248478 -0.674252  -1.64873    0.0467911  
C -2.80967   -0.288801  -0.322247   0.700443  -0.197325   0.203717   
C -4.05108   -0.961402  -0.0618248 -0.981156  -0.0216045 -0.435391   
C -4.17614   -2.30812    0.289888  -1.16329   -0.184669   0.698183   
C -5.38824   -2.87919    0.698021  -0.204857   1.08614   -0.724767   
C -6.55848   -2.0941     0.577092   0.960057   0.348738  -0.110914   
N -7.79287   -2.61224    1.05373   -0.106034   0.52723   -0.180672   
O -7.80022   -3.67028    1.64213    0.0840551 -0.328044   0.0656884  
O -8.77696   -1.92258    0.865119  -0.312796  -0.0334633 -0.000932397
C -6.49135   -0.762997   0.0704514 -0.130357  -0.937903   0.169787   
C -5.26304   -0.244547  -0.238716   0.664582   0.822732   0.304709   
C  0.749102  -0.580247   0.508795   1.21694   -0.269367   1.06581    
C  2.00128   -0.0159821  0.500845   0.153663   2.11596    0.170528   
H  2.73092    2.65175    1.58849    0.369848   0.133841   0.659655   
H  3.52207    3.79372    0.55165    0.105977   1.2697    -0.121612   
H  4.59034    2.73143    1.52032   -1.1957    -0.285264  -0.784954   
H  4.16038    3.40839   -1.52293   -0.219595  -0.195268   0.138082   
H  4.85502    1.77454   -1.51989    1.78227   -0.254279  -0.00442884 
H  3.39145    1.94121   -2.21584   -0.859616   0.14382   -0.877525   
H  1.35221    2.24883   -1.91015   -0.18417    0.165739   0.914031   
H -0.697678   1.22259   -1.92731   -0.709554   0.0279484  0.375322   
H -1.50524   -1.78481    0.356261   0.037083   0.788923  -0.00345521 
H -2.84       0.700687  -0.714861  -0.396066   0.608354  -0.207507   
H -3.3232    -2.91859    0.343452   0.939123  -0.576748   0.0510537  
H -5.47908   -3.9095     1.04255    0.136962   0.437185  -0.116405   
H -7.39505   -0.173298  -0.0923613  0.27061   -0.370419   0.25116    
H -5.16413    0.821344  -0.49935   -0.222831  -0.632164  -0.0787736  
H  0.655456  -1.38516    1.2057    -0.446277  -0.571702   0.0536503  
H  2.71924   -0.328037   1.2298     0.451752  -0.289254  -0.0782082  
36
Energy=-231.644194859 Properties=species:S:1:pos:R:3:forces:R:3
C -1.99643   -5.12207  -1.59373    1.05387     0.571055  -0.623537  
N -0.764063  -4.71867  -0.915144   0.763236   -1.97885   -1.57262   
C -0.124649  -5.73005  -0.0817676 -0.927129    0.605474  -0.119741  
C -0.587718  -3.41041  -0.582059   0.31228     2.32621    0.883276  
C -0.818217  -2.94708   0.750792   1.41429    -0.972529   0.185665  
C -0.74194   -1.62688   1.13131    0.86187    -1.25365   -0.413463  
C -0.479104  -0.667699  0.145601  -2.47646     0.983847   1.55888   
C -0.926642   0.700391  0.586928   2.7033      0.772209  -0.359111  
C -1.87427    1.59721   0.245889   1.22369    -1.53512   -0.103392  
C -1.77606    3.01751   0.435298  -1.05884     1.07893    0.774661  
C -0.732318   3.69594   1.07038   -0.150329    1.02403   -0.5056    
C -0.63373    5.09297   1.09168   -1.44369    -0.0202464 -0.230567  
C -1.73106    5.83698   0.598978   0.0173992  -1.63724   -0.605339  
N -1.62787    7.25161   0.508164  -0.385087    0.841036   0.533465  
O -1.52447    7.78567  -0.573411  -0.00211894 -0.34535   -0.0328218 
O -1.69385    7.84738   1.56662    0.210794    0.0846543 -0.00470944
C -2.88572    5.17591   0.0863715  0.893628    0.738946   0.368041  
C -2.88158    3.80856   0.0277496  0.0523844  -0.947148  -0.708041  
C -0.123674  -1.10069  -1.09613   -0.304394    0.481776  -1.08365   
C -0.122363  -2.41914  -1.48097   -1.42866    -1.45848    0.846758  
H -2.43765   -4.16946  -1.87968   -0.2629     -0.253614  -0.571688  
H -2.61209   -5.54961  -0.845359  -1.02018    -0.723271   0.597595  
H -1.90323   -5.856    -2.46141    0.258192    1.06488    0.980665  
H  0.840595  -6.15774  -0.370638  -0.329728    0.355516  -0.421802  
H -0.0762765 -5.27479   0.866997   0.992957    0.360231   1.39076   
H -0.866835  -6.46862   0.0898435 -0.395845   -1.41476   -0.209193  
H -0.77911   -3.6794    1.57582   -0.715923    0.338346  -0.535383  
H -0.686247  -1.47369   2.19362   -0.56393     0.677246   0.0435208 
H -0.0662397  1.0834    1.17701   -0.580766    0.144053  -0.0379567 
H -2.70049    1.19324  -0.291055  -0.614788    0.164592  -0.467456  
H  0.0710835  3.15815   1.48073    0.831364   -0.606878   0.371506  
H  0.213609   5.62725   1.52187   -0.272305   -0.35483   -0.187586  
H -3.76526    5.73828  -0.231554   0.478851   -0.0795832  0.0638791 
H -3.69673    3.27627  -0.488051   0.257256    0.41577    0.499363  
H  0.0848825 -0.428164 -1.9002     0.159908    0.740643  -0.0716112 
H -0.030666  -2.65994  -2.51915    0.447788   -0.187876  -0.232771  
36
Energy=-231.706365703 Properties=species:S:1:pos:R:3:forces:R:3
C -4.72511   2.46396     -3.49054   -0.624963  -0.737646  -0.0081648
N -4.83492   1.04824     -3.1298    -1.04864    0.987996  -1.86278  
C -6.20264   0.568271    -2.98804    0.78712    0.375105   0.70563  
C -3.8551    0.510771    -2.35221    1.53859   -1.05744    2.07942  
C -4.02118   0.374977    -0.938608  -1.17243   -1.01426   -0.61479  
C -3.0394   -0.0786008   -0.0877763 -0.818606  -0.130209  -1.06411  
C -1.78051  -0.37233     -0.625955  -1.12367    0.497445   2.19229  
C -0.709538 -0.640193     0.300212   2.01587   -1.87862    0.145836 
C -0.200371 -0.0154905    1.38145    0.0817863  1.44112   -2.42284  
C  1.17742  -0.162248     1.88942   -0.144226  -2.26678    1.28912  
C  2.38311   0.542251     1.83467   -0.389041  -0.160429   0.667056 
C  3.47172   0.254527     2.66773   -0.572009  -1.51702    0.0979391
C  3.39691  -0.908562     3.46903   -1.50769    0.422368  -0.389655 
N  4.43122  -1.18164      4.4049     0.718329  -0.47659   -0.168162 
O  4.16227  -1.39044      5.56671   -0.298759   0.0397883 -0.102925 
O  5.55369  -1.22994      3.9387     0.189222   0.213283   0.10285  
C  2.24117  -1.74281      3.43282    1.11028    0.422703   0.202899 
C  1.18505  -1.35959      2.65123   -0.434147   0.142108   0.258462 
C -1.64514  -0.379746    -1.98144    0.664676   0.164189  -0.957147 
C -2.63344   0.000187876 -2.85626   -1.37029    1.78256    0.525114 
H -5.32693   2.49471     -4.3965    -0.209883   0.781244   0.0535104
H -3.71259   2.59437     -3.7728     1.03036    0.493716  -0.193496 
H -5.00585   3.26912     -2.73349    0.0154023 -1.19547   -0.585771 
H -6.86464   0.594509    -3.85933    0.64043    0.264615   0.0520485
H -6.1182   -0.406302    -2.59711   -0.0235956 -1.66935   -0.13905  
H -6.60314   1.08386     -2.15165   -1.31575    1.06049    0.6144   
H -5.04617   0.357026    -0.529263   0.556827   0.677248  -0.259367 
H -3.39326  -0.364471     0.885943   0.654557   0.297697   0.4445   
H -0.217376 -1.58837     -0.0062397  0.383209   0.637877   0.0888813
H -0.713381  0.872575     1.66836   -0.21511    0.767068   0.350874 
H  2.4721    1.3839       1.21277   -0.0533141  0.978313  -0.665551 
H  4.38824   0.844713     2.68116   -0.472     -0.143536  -0.0829733
H  2.20081  -2.6783       3.99331    0.157723   0.465871  -0.0385177
H  0.230014 -1.90593      2.70826    0.734347   0.053106  -0.0943767
H -0.714385 -0.587936    -2.4638     0.635615  -0.389055   0.190545 
H -2.38682   0.161548    -3.88454   -0.120217  -0.3295    -0.411699 
36
Energy=-231.3597821 Properties=species:S:1:pos:R:3:forces:R:3
C -6.82191  -0.12424    0.436135 -0.13241     0.914142   0.633929  
N -5.92219   0.870089   1.02595  -1.66769    -0.0563799  0.804878  
C -6.41851   2.2404     1.07993   0.129092   -0.725358  -0.838344  
C -4.58015   0.690127   0.884092  2.78435     0.05008   -0.691424  
C -3.8461    1.36346   -0.141624 -0.27892     1.00245    1.07475   
C -2.50853   1.15926   -0.392106  0.213364    0.181729   0.715316  
C -1.83344   0.192383   0.362964  0.747342   -1.16593    0.618275  
C -0.541421 -0.501874   0.284002  1.80388     1.10164   -1.36686   
C  0.505746  0.234237  -0.14046  -1.09074    -0.937002  -2.26475   
C  1.73133  -0.311427  -0.749545  1.59873    -0.560198   1.94238   
C  2.22226  -0.567394  -2.03269   0.417809    0.441034   0.458583  
C  3.56427  -0.877805  -2.28669  -0.022603   -0.308809   1.47354   
C  4.40712  -1.1099    -1.17485  -1.21345     0.610765   0.00828817
N  5.79143  -1.3429    -1.39586   0.302589   -0.300528   0.56459   
O  6.35014  -0.782592  -2.31217  -0.192257    0.0240937 -0.262044  
O  6.34162  -2.08526   -0.604766  0.144788   -0.0434258  0.0362966 
C  3.9      -1.01278    0.154216  0.658866   -0.509207  -0.925072  
C  2.59696  -0.632167   0.32835   0.00674288  0.508483   0.236946  
C -2.47806  -0.357793   1.42949  -1.90116    -0.700205   1.05983   
C -3.79292  -0.115245   1.74366  -1.66491     0.151906  -1.43587   
H -7.59226  -0.184304   1.2022   -0.712056   -0.289338  -0.510432  
H -6.28002  -1.03415    0.453313  0.396809   -0.995057  -0.220107  
H -7.23865   0.0396283 -0.612529  0.578638    0.268369   1.1855    
H -6.43617   2.79023    2.02621   0.144204   -0.700525  -0.00951572
H -5.83449   2.73609    0.356763  0.894018    1.56505   -0.474017  
H -7.3626    2.22439    0.595976 -1.37841     0.108243   0.192956  
H -4.27208   2.28566   -0.573585  0.0209617  -0.941838  -0.238574  
H -2.05236   1.91242   -1.00832   0.487585   -0.472489  -0.528079  
H -0.335419 -1.5649     0.534425 -0.846716    0.904662  -0.227458  
H  0.282584  1.25595   -0.341599  0.137578    0.710164  -0.258664  
H  1.59874  -0.442127  -2.8685   -0.78547     0.235941  -0.85025   
H  3.96953  -1.00767   -3.29039  -0.293065    0.134161   0.37986   
H  4.52241  -1.25736    1.0166   -0.0126554   0.165149  -0.480685  
H  2.21644  -0.414509   1.33912   0.334697   -0.383003  -0.513468  
H -2.02963  -1.10585    2.04726   0.587728   -0.144767   0.171697  
H -4.28006  -0.735431   2.46636  -0.197246    0.156011   0.537998  
36
Energy=-231.066718286 Properties=species:S:1:pos:R:3:forces:R:3
C  0.137225  -5.20507  -1.61977   -1.26538   -0.330092  -0.120421 
N -1.15465   -4.7132   -1.1344     0.128118  -1.31385    0.817392 
C -2.36258   -5.29565  -1.70847    0.990692   0.316095  -0.628431 
C -1.23832   -3.40777  -0.756998  -0.329036   2.90967    0.37019  
C -1.74981   -2.4106   -1.64487   -1.31469   -0.931296   0.54465  
C -1.78025   -1.06536  -1.35685   -0.303072   0.106231   0.681167 
C -1.22546   -0.634762 -0.145437   2.0284     0.784439   0.79531  
C -0.631261   0.63059   0.439029  -1.74857    2.64183   -1.3326   
C -1.57698    1.54707   0.729314  -0.951608   0.64307   -0.515073 
C -1.66696    3.01417   0.879571   2.38368    0.483806   0.330922 
C -2.32659    3.74026   1.87489    0.623825   0.604583   0.0701939
C -1.96207    5.04394   2.23464    0.305167   0.113737  -1.54065  
C -1.00159    5.70302   1.43242    0.261951  -1.43523   -0.294357 
N -0.524085   6.98461   1.81944   -0.429503   0.595928  -0.206939 
O  0.661225   7.2289    1.78651    0.0794292 -0.267957  -0.105946 
O -1.38443    7.78851   2.12468   -0.0148027  0.135729   0.302236 
C -0.420155   5.04659   0.308122  -0.521644   0.777337   0.7227   
C -0.768755   3.74649   0.0604446  0.385197  -0.969854  -0.0173216
C -0.859935  -1.57788   0.767048   0.574509  -1.9574     0.544276 
C -0.887693  -2.93045   0.530025   0.441641  -1.06288   -1.85199  
H  0.0350686 -6.27279  -1.43688    0.540218  -0.266548  -0.5658   
H  0.847405  -4.82752  -0.930584   0.89256    0.412728   0.454517 
H  0.48048   -4.95837  -2.67879   -0.822823  -0.201205   0.991727 
H -3.33758   -5.13094  -1.23911    0.760565   0.170195   0.312127 
H -2.34012   -4.92072  -2.69269   -1.03254    0.679621  -1.80008  
H -2.15799   -6.32217  -1.88218   -0.112316  -1.30172    0.527032 
H -2.40459   -2.73105  -2.47377    0.911245   0.102332   0.167108 
H -2.41771   -0.48784  -2.0012     0.515042   0.720792  -0.150765 
H  0.426658   0.954636  0.543837  -0.769421  -1.04484   -0.372399 
H -2.57946    1.1965    0.650087  -0.883764  -0.616018  -0.0199117
H -3.07335    3.2807    2.45299   -0.690507  -0.675851   0.687496 
H -2.42396    5.58962   3.05768    0.169252  -0.35195   -0.290448 
H  0.268979   5.5686   -0.357851  -0.192187  -0.0870341  0.452888 
H -0.236107   3.17055  -0.713132  -0.389507   0.499696   0.278133 
H -0.423818  -1.32542   1.70959    0.0241586  0.509989   0.401805 
H -0.397159  -3.59058   1.214     -0.244261  -0.394086   0.361269 
36
Energy=-231.048893329 Properties=species:S:1:pos:R:3:forces:R:3
C -5.84668  -0.293879  -3.16927     0.492615   0.443201     0.12712    
N -5.29644   0.915512  -2.55332    -1.3849     0.000468661  1.72883    
C -5.43433   2.19449   -3.24117     0.176402  -1.32786     -0.518299   
C -4.19418   0.76228   -1.76901     2.42106   -0.0567504    1.28752    
C -2.88512   1.05363   -2.26476    -0.722674   1.46212      0.25422    
C -1.72672   0.838295  -1.55393    -0.102488   0.390201     0.664709   
C -1.82621   0.244637  -0.289651    0.0411214 -1.66491      1.19833    
C -0.939086 -0.480015   0.671472    2.67499    0.846734    -0.422889   
C  0.123864  0.247763   1.0703      2.29125    0.742149    -1.14214    
C  1.50003  -0.0963474  1.52117    -1.55894   -2.09788      1.47191    
C  2.64995   0.647376   1.79963    -0.0131194 -0.290487     0.706043   
C  3.66094   0.194264   2.65664    -0.58373   -1.24151     -0.59151    
C  3.58566  -1.14229    3.11316    -1.14588    0.0126095   -0.390359   
N  4.52653  -1.62559    4.06272     0.457232   0.362298    -0.446533   
O  4.49879  -2.78631    4.40578    -0.230299  -0.182645     0.061341   
O  5.35716  -0.817887   4.43324     0.247583   0.0298565    0.369899   
C  2.50449  -1.98463    2.72002     0.865058   0.309703     0.000102866
C  1.51324  -1.4519     1.9411     -0.350142  -0.17744      0.295922   
C -3.06603   0.0870781  0.252319   -2.27366   -0.314045    -0.20382    
C -4.23703   0.362279  -0.41057    -0.399725  -0.401957    -2.02864    
H -5.42288  -0.276353  -4.17126     0.0935592 -0.891705    -0.38128    
H -6.88129  -0.0835489 -3.25425    -1.30522   -0.24992     -0.173735   
H -5.71388  -1.29481   -2.63943     0.280949   1.73574     -0.480852   
H -5.43371   3.13394   -2.67948    -0.0609432 -0.789445     0.339599   
H -4.64404   2.16065   -3.9369      1.4821     0.953163    -1.14207    
H -6.27136   2.10183   -3.88658    -1.36709    0.291419    -0.154159   
H -2.78974   1.73486   -3.12809    -0.0855852 -0.917794     0.171338   
H -0.862583  1.33863   -1.95143     0.616407  -0.641299     0.0760541  
H -0.992924 -1.52755    1.03883    -0.811489   0.93036     -0.906813   
H  0.129974  1.25614    0.727823   -0.220614   0.923476    -0.287744   
H  2.74351   1.62722    1.43328    -0.0611171  1.14042     -0.367291   
H  4.52517   0.797584   2.93523    -0.456618  -0.152251    -0.150193   
H  2.47261  -3.03644    3.00917     0.154879   0.479094     0.132408   
H  0.600044 -2.03338    1.73664     0.945621   0.0947348    0.143184   
H -3.22079  -0.363687   1.20897     0.330384  -0.0797439    0.54657    
H -5.16331   0.0227727  0.00292188 -0.436986   0.329897     0.213237   
36
Energy=-230.767685468 Properties=species:S:1:pos:R:3:forces:R:3
C -5.12266  -3.74593  -1.3744    0.290583   0.667898   0.216202 
N -5.29722  -2.29779  -1.24672  -1.45014   -0.562739   1.76859  
C -6.29547  -1.63685  -2.07983   0.934671  -0.950022  -0.187391 
C -4.20853  -1.56771  -0.878837  2.11901    1.66558    0.395074 
C -3.43771  -0.847989 -1.8443   -1.45228    0.843395   0.279836 
C -2.28029  -0.163974 -1.55098  -0.110505   0.345118   0.577268 
C -1.79197  -0.220252 -0.239837  1.83821   -1.47947    1.08849  
C -0.435755 -0.126749  0.468441  1.43934    2.79282   -1.58529  
C -0.121465  1.15041   0.766216 -0.291098   0.182182  -0.35673  
C  1.08997   1.92734   1.04599   1.97237   -0.891606   0.355941 
C  1.46295   2.4088    2.30379   0.97916   -0.148635  -0.231687 
C  2.78569   2.72892   2.63511   0.250944   0.435276  -1.52225  
C  3.7431    2.72658   1.59405  -1.47314   -0.936664  -0.39642  
N  5.11201   2.94491   1.90784   0.754655   0.73063   -0.10471  
O  5.89544   2.02215   1.88597  -0.310027  -0.101712  -0.0566929
O  5.41393   4.09878   2.14671   0.0407058 -0.0602917  0.18998  
C  3.36545   2.3928    0.260271  0.542747   0.599661   1.1199   
C  2.07055   2.01788   0.024078 -1.01563   -0.947951  -0.220686 
C -2.5804   -0.783588  0.717633 -1.51112   -1.17427    0.644534 
C -3.77533  -1.41016   0.460833 -0.515186  -1.16571   -1.69425  
H -4.58262  -3.85419  -2.31277   0.542925  -0.805956  -0.023656 
H -6.10582  -4.10978  -1.52565  -0.908517  -0.810461   0.0320501
H -4.64529  -4.31538  -0.509499 -0.422463   1.2455    -1.05948  
H -7.00185  -0.922553 -1.64523   0.427924  -0.423621   0.443112 
H -5.71275  -1.19143  -2.836     0.272257   1.4405    -1.15499  
H -6.77551  -2.40849  -2.62747  -1.19269   -0.700855  -0.170528 
H -3.91403  -0.580768 -2.80358   0.564144  -0.663311   0.346035 
H -1.96684   0.525478 -2.31353   0.885591  -0.169387  -0.0259212
H  0.366439 -0.883415  0.606725 -1.24513    0.173783  -0.482291 
H -0.920117  1.84589   0.653893 -0.878951   0.52552   -0.235731 
H  0.755382  2.45862   3.07833  -0.829728  -0.141295   0.80218  
H  3.09549   3.03594   3.63424  -0.266256  -0.203941  -0.358662 
H  4.07972   2.45512  -0.562444 -0.148601  -0.0951476  0.455639 
H  1.78221   1.62273  -0.963118  0.224202   0.405493   0.465589 
H -2.27237  -0.868189  1.73758   0.431889   0.279711   0.405463 
H -4.23073  -2.00055   1.22782  -0.489844   0.0999781  0.281501 
36
Energy=-231.219883835 Properties=species:S:1:pos:R:3:forces:R:3
C -6.64041   0.264091 -0.333793  -0.335494  -0.860785    0.309118 
N -5.95975  -0.973156  0.0559456 -1.36756    0.085775    0.523517 
C -6.62744  -1.73987   1.09689    0.241903   0.683902   -0.460562 
C -4.59845  -0.984138  0.0742238  2.9369     0.225206    0.565411 
C -3.87166  -0.788455  1.28986   -0.773061  -1.58401     0.312158 
C -2.50018  -0.702462  1.36197   -1.27398   -0.983496   -0.25274  
C -1.76988  -0.751656  0.168253   0.581894   2.33826     2.04667  
C -0.393644 -0.203674  0.346873   1.80497   -2.08948    -0.987876 
C  0.278665  0.934938  0.0820149 -1.2838     0.40546    -2.37611  
C  1.65718   1.14229  -0.435545   0.885458  -1.67796     2.51265  
C  2.29675   2.02366  -1.3114     0.133479   0.10419     0.726225 
C  3.67982   2.24436  -1.2944     0.111612  -1.57982     0.553158 
C  4.46912   1.40664  -0.472407  -1.49231    0.00421451  0.516007 
N  5.86128   1.66322  -0.345046   0.659634  -0.347402   -0.443055 
O  6.34595   1.86687   0.745528  -0.292975  -0.0559398   0.0958319
O  6.49535   1.6146   -1.38198    0.106536   0.255402   -0.0762586
C  3.86424   0.386445  0.319011   0.726348   0.585943   -0.612746 
C  2.50003   0.27716   0.309564  -0.0108076  0.0705124   0.408896 
C -2.43098  -1.073    -0.978652   0.304095   0.399975   -1.08261  
C -3.79222  -1.235    -1.06343   -1.5054     1.14553     1.36615  
H -7.42987  -0.128173 -0.971593  -0.650345   0.653733    0.0967593
H -5.95225   0.778124 -0.953541   0.5603     0.770407   -0.554571 
H -7.02095   0.977971  0.469816   0.471252  -1.16706    -0.622685 
H -6.73303  -1.25463   2.07232    0.0662287  0.00676917 -0.0750354
H -7.56572  -1.97355   0.678838  -1.70505    0.119942   -0.195752 
H -6.19323  -2.70573   1.16295    1.01439   -0.684188    0.45818  
H -4.383    -0.992879  2.24654   -0.0067906  0.729109   -0.603526 
H -2.10002  -0.813759  2.35321    0.597739   0.639725   -0.0497658
H  0.217806 -1.09915   0.590661   0.157053   0.381756   -0.281602 
H -0.335756  1.78187  -0.116326  -0.664409   0.736873   -0.275559 
H  1.72935   2.62364  -1.96035   -0.749994   0.715658   -0.602717 
H  4.17648   2.98244  -1.92453   -0.369363  -0.258138    0.239831 
H  4.46865  -0.309983  0.902618  -0.0630751  0.458416   -0.177743 
H  1.99667  -0.405814  1.01242    0.63873    0.27108    -0.51237  
H -1.94204  -1.12312  -1.92773    0.7132    -0.0455713  -0.251703 
H -4.25323  -1.2835   -2.02745   -0.167306  -0.453996   -0.23558  
36
Energy=-231.374046005 Properties=species:S:1:pos:R:3:forces:R:3
C -6.71567   0.85279   -0.655096    0.105922   0.887781  -0.311963  
N -5.6598    1.85047   -0.84517    -2.35617    0.374665   0.490808  
C -5.97169   2.86392   -1.84322     0.598699  -0.907388   0.00844993
C -4.36816   1.45518   -0.674833    2.63108   -0.740879  -0.323452  
C -3.54865   1.09838   -1.7908     -0.103868   1.83422   -0.0691661 
C -2.26707   0.609652  -1.68024     0.0605999  0.405353   0.330743  
C -1.74947   0.392531  -0.397404    0.694052  -3.48237    0.946325  
C -0.805505 -0.732062   0.183481    1.47726    1.36581   -2.02425   
C  0.279377 -0.235352   0.811889   -0.600459   0.0793576 -0.00708702
C  1.57807  -0.807228   1.06422     1.13073   -0.902229   0.542415  
C  1.74965  -2.09519    1.57871     1.16722   -0.361984  -0.643288  
C  2.98153  -2.76169    1.56786     0.666841   1.28636    0.068279  
C  4.12418  -2.02487    1.1781     -1.23591    0.79116   -0.0260632 
N  5.38472  -2.67375    1.07978     0.402704  -0.369288  -0.314164  
O  5.82354  -3.25043    2.04963    -0.101177  -0.0523439  0.181379  
O  5.92646  -2.64738   -0.00900602  0.0272872  0.215874   0.104928  
C  4.0106   -0.655753   0.796487    0.200292  -1.15229    0.333435  
C  2.76457  -0.0908154  0.759256   -1.19351    0.609122  -0.611173  
C -2.45985   0.852194   0.670205   -1.20604    0.56378    0.995051  
C -3.71175   1.40986    0.579865   -1.53929   -0.416334  -1.39464   
H -7.5437    1.48514   -0.341408   -0.62595   -0.496074  -0.265624  
H -6.40803   0.28593    0.185087    0.132264  -0.860942   0.744299  
H -6.98636   0.141069  -1.50386     0.482338   1.0864     0.606844  
H -6.88926   3.44926   -1.72696     0.230154  -0.553037   0.374131  
H -5.12182   3.48455   -1.89102     0.870584   1.39163    0.356848  
H -5.91287   2.37375   -2.78239    -0.878515  -0.402218  -1.53486   
H -3.82307   1.48285   -2.78849    -0.212968  -0.705727   0.529008  
H -1.70222   0.634478  -2.59425     0.379714  -0.820855   0.0379855 
H -0.753432 -1.79482   -0.137485   -0.594812   1.06432   -0.140359  
H  0.18614   0.775139   1.13495     0.229979   0.907832  -0.127804  
H  0.91802  -2.64244    1.91331    -0.983696  -0.505322   0.260876  
H  3.10817  -3.79202    1.90086    -0.169233   0.405237  -0.13873   
H  4.89335  -0.058838   0.561194   -0.287033  -0.410271   0.01621   
H  2.6289    0.918042   0.337786    0.2199    -0.446326   0.438673  
H -2.13174   0.717446   1.67843     0.518109  -0.166451   0.315165  
H -4.28357   1.55664    1.47188    -0.137095   0.483421   0.250774  
36
Energy=-232.256153223 Properties=species:S:1:pos:R:3:forces:R:3
C -5.87665   -2.8323    -0.933601   0.874312  -0.900464   0.165595 
N -5.115     -2.85995    0.315909  -1.6385    -1.28586    0.0718253
C -5.94138   -2.87624    1.51274    0.328876   0.243098  -0.543257 
C -3.91556   -2.21919    0.381961   1.8283     1.53958    0.106518 
C -3.798     -0.925422   0.979154  -0.375494  -0.817545   1.25437  
C -2.63538   -0.189615   1.00029   -0.518907  -0.967537   0.29333  
C -1.51045   -0.709869   0.34869   -0.0551437  1.38886    0.898994 
C -0.29793    0.0311528  0.185333   1.82234   -0.0940866  0.0459246
C -0.0904671  1.36298    0.142965  -0.48809   -2.05056   -1.25291  
C  1.1687     1.93927   -0.285364   1.21756    1.26688    1.36234  
C  2.05825    1.61472   -1.31316    0.0254449  0.690203   0.18779  
C  3.18273    2.39119   -1.62055   -0.102364   0.655659   1.43345  
C  3.51577    3.44439   -0.737194  -1.73247   -0.691356   0.0316511
N  4.58965    4.31366   -1.07039    1.02314    0.375963   0.391766 
O  4.38446    5.30022   -1.74145   -0.258184  -0.25508   -0.0130423
O  5.67248    4.00894   -0.6075     0.0154039  0.0296272 -0.119906 
C  2.71739    3.70655    0.414704   0.986473  -0.0474288 -0.845973 
C  1.59078    2.95482    0.611601  -0.905273   0.294575  -0.220594 
C -1.56468   -1.99335   -0.104583  -0.138336  -1.2271    -0.780669 
C -2.69388   -2.77454   -0.0722018 -1.91818    0.902438  -0.575215 
H -5.09213   -2.76527   -1.68456   -0.351324  -0.348328  -0.504682 
H -6.40363   -1.91351   -0.936547  -0.966799   0.990463  -0.300432 
H -6.61244   -3.68261   -1.12281    1.26057    0.821917   0.543777 
H -6.91171   -2.37496    1.44032    0.250202   0.0654526 -0.10592  
H -6.05084   -3.89445    1.75976   -0.881286  -1.55447    0.133491 
H -5.36192   -2.53395    2.33301    0.356969   0.921099   0.751215 
H -4.57186   -0.606582   1.69886    0.0447624  0.0156053 -0.934255 
H -2.64051    0.628474   1.69727    0.403529   0.532699  -0.448664 
H  0.603948  -0.616333   0.134731  -0.53128    0.416823  -0.300839 
H -0.971085   1.95613    0.225612  -0.146342   0.78819    0.149789 
H  1.84981    0.808757  -1.9535    -0.381776  -0.879363  -0.668902 
H  3.84035    2.18509   -2.46528   -0.420096  -0.0150715  0.284106 
H  3.00353    4.47052    1.13955   -0.014666  -0.191536  -0.433781 
H  0.882189   3.2224     1.41169    0.637284  -0.188283  -0.267087 
H -0.748563  -2.45567   -0.616967   0.738937   0.0883854  0.0227985
H -2.71236   -3.68882   -0.627154   0.0104021 -0.513442   0.187393 
36
Energy=-234.213246719 Properties=species:S:1:pos:R:3:forces:R:3
C  6.0841     2.32783    1.83467     0.0569782   0.0483697   -0.120439  
N  5.00011    1.75818    2.58865    -0.155551   -0.0493148   -0.00103259
C  5.09405    1.71911    4.0252     -0.0726627  -0.14715      0.0430297 
C  3.90909    1.23471    1.95612     0.0718686  -0.0413298    0.0550904 
C  3.69311    1.43873    0.582457   -0.00164904 -0.0143307    0.0503078 
C  2.59529    0.91612   -0.052737   -0.00511841 -0.0179385   -0.0382641 
C  1.64834    0.142543   0.627638   -0.0431774  -0.0172518    0.0811676 
C  0.481667  -0.433497   0.0130181  -0.0206098  -0.0482735    0.128705  
C  0.0994919 -0.313473  -1.27227    -0.0248272  -0.0119147   -0.175435  
C -1.07296   -0.899131  -1.87519    -0.0203533   0.00594588   0.179346  
C -1.98835   -1.69749   -1.16813     0.0411397  -0.059332    -0.00423714
C -3.08864   -2.24133   -1.78714    -0.0344617   0.0222934    0.0191287 
C -3.31417   -1.98352   -3.13864    -0.00898293 -0.0184377    0.0452143 
N -4.45815   -2.53861   -3.78696    -0.0397082   0.000486088  0.0247614 
O -5.22236   -3.22012   -3.12756     0.0627736   0.0112144    0.0492323 
O -4.61313   -2.2969    -4.96913    -0.00323243  0.0182546   -0.107254  
C -2.42827   -1.1857    -3.86064    -0.0996835  -0.0724663   -0.0945353 
C -1.3277    -0.658246  -3.2328      0.0786038   0.0531688   -0.112982  
C  1.8752    -0.0679626  1.99566    -0.0439672  -0.0582424    0.0279566 
C  2.96381    0.457183   2.64864    -0.0460419   0.0219259   -0.102559  
H  6.9633     2.41311    2.46675     0.0288251   0.0250773    0.062597  
H  5.83797    3.32546    1.44451     0.0102869  -0.0826995    0.0516752 
H  6.34277    1.67853    0.993727    0.00382705  0.0392199    0.00996645
H  4.1463     2.02416    4.47438     0.0284266   0.0497884    0.011545  
H  5.33598    0.712578   4.39215     0.0306759   0.0453492   -0.0317695 
H  5.86619    2.40108    4.36205     0.0832549   0.0885223    0.0121969 
H  4.38979    2.025      0.00891221  0.0126163   0.0519609   -0.0312323 
H  2.47225    1.1123    -1.10442    -0.0191075   0.00502411  -0.0845086 
H -0.136565  -1.01792    0.685542    0.0622151   0.046368     0.00042058
H  0.707013   0.266235  -1.9545      0.00486501  0.0134793    0.0149543 
H -1.8193    -1.90497   -0.123682   -0.0283848  -0.000885212  0.00455972
H -3.79333   -2.86201   -1.24999     0.0658714   0.0461927   -0.0277432 
H -2.6275    -1.00579   -4.90776     0.0257799   0.0128416    0.0494887 
H -0.63762   -0.048331  -3.79915    -0.0127365   0.00114401   0.0286041 
H  1.17297   -0.675086   2.55315     0.0266553   0.0391427   -0.010137  
H  3.0919     0.247204   3.69756    -0.0144081  -0.00620202  -0.007819  
36
Energy=-233.037324592 Properties=species:S:1:pos:R:3:forces:R:3
C  4.15263   -4.05397   3.07611    0.065926   -0.163793   0.0927574 
N  3.5026    -3.90177   1.80235    0.425715    0.339743  -0.196947  
C  3.51797   -5.00276   0.874095   0.383109   -0.0528262  0.00834089
C  2.9109    -2.71939   1.46131    0.0196666   0.0699581 -0.126956  
C  2.69844   -1.70736   2.41308   -0.0162842  -0.151213  -0.269628  
C  2.10073   -0.520751  2.07178   -0.349322    0.912038  -0.466207  
C  1.68988   -0.252009  0.761425  -0.489625   -1.16259   -2.3316    
C  1.00818    0.861458  0.0943167 -0.0617686   1.43732    2.0137    
C  0.272463   1.0601   -1.0155     0.41087    -1.53151    0.928543  
C -0.430979   2.2562   -1.41973    0.12572     1.29412   -0.0251924 
C -1.41795    2.90657  -0.659375   0.460975   -0.556883  -0.0200414 
C -1.99157    4.08007  -1.08768   -0.0889309   0.417604  -0.438292  
C -1.57604    4.64894  -2.29084    0.349905   -0.645289   0.325757  
N -2.1594     5.87258  -2.73753   -0.425816    1.01293   -0.366618  
O -1.58273    6.91574  -2.48744   -0.0199924  -0.504749   0.00487484
O -3.20679    5.80747  -3.35293    0.236222   -0.169439   0.203162  
C -0.590858   4.03069  -3.05882   -0.412357    0.492091  -0.0441956 
C -0.0345561  2.8535   -2.62475   -0.0712206  -0.361662   0.0830001 
C  1.9153    -1.26067  -0.18676    0.384421   -0.839551   0.172322  
C  2.5029    -2.45838   0.141045  -0.0578071   0.120276   0.0754877 
H  3.45505   -4.49591   3.7817    -0.123525   -0.121507   0.414331  
H  4.50296   -3.09644   3.48658   -0.0120804  -0.346396  -0.304779  
H  5.00782   -4.72977   2.98881   -0.0283749   0.0939453 -0.0855058 
H  3.5716    -4.62833  -0.150575   0.166641   -0.261529   0.166767  
H  4.37757   -5.66616   1.03923   -0.162678    0.263227   0.0985563 
H  2.61043   -5.58634   0.976832  -0.292181   -0.287133  -0.0155358 
H  2.99559   -1.85915   3.43616   -0.127661    0.0794426  0.0463576 
H  1.95173    0.216313  2.84263   -0.0796676   0.186954   0.0992911 
H  1.16755    1.69674   0.767335  -0.481857    0.821489  -0.170144  
H  0.10494    0.235503 -1.69562    0.0869332  -0.153423  -0.135439  
H -1.74779    2.47138   0.270316   0.0718293  -0.0677468  0.0643782 
H -2.75636    4.58203  -0.510192   0.0504151  -0.10784    0.0194319 
H -0.291199   4.4936   -3.98857    0.069347   -0.0676975  0.0264821 
H  0.722041   2.37199  -3.22863    0.00261306  0.013138   0.0528851 
H  1.62578   -1.08362  -1.21504    0.116251   -0.121901   0.15807   
H  2.66379   -3.18808  -0.635082  -0.12541     0.120399  -0.0574144 
36
Energy=-233.047499113 Properties=species:S:1:pos:R:3:forces:R:3
C  6.33944   -2.52808   0.601513   0.0475799  -0.231584    0.0234448 
N  5.47994   -2.31488  -0.531637   0.0934489   0.103669   -0.39582   
C  5.98193   -2.62553  -1.84526    0.390315   -0.102646    0.12819   
C  4.22479   -1.79933  -0.379168  -0.196086    0.141972    0.0292613 
C  3.63083   -1.68532   0.889463   0.18444    -0.202521   -0.35502   
C  2.36845   -1.17085   1.04283   -0.716402    0.489698   -0.210982  
C  1.61834   -0.719527 -0.048817   1.56394     0.53305    -0.706164  
C  0.347014  -0.019783 -0.0493468 -1.64294     0.502656    1.1374    
C  0.0172275  1.24      0.292145   1.6373     -1.20359     0.569426  
C -1.28846    1.83165   0.495822  -1.53461     0.0544059  -0.69982   
C -2.04189    1.82376   1.68221    0.792238   -0.312409   -0.392472  
C -3.31393    2.34316   1.72385   -0.429245    0.405583   -0.276726  
C -3.86434    2.90595   0.573119   0.802719   -0.256745    0.038294  
N -5.18068    3.45637   0.610807  -1.11381     0.477406    0.0087115 
O -5.31084    4.629     0.912914   0.308849   -0.430275   -0.0746625 
O -6.10883    2.72077   0.332628   0.360709    0.0452307   0.0484492 
C -3.13447    2.93703  -0.613867  -0.633745    0.254653    0.239461  
C -1.86976    2.4048   -0.644172   0.184031   -0.0980446   0.13601   
C  2.2207    -0.824501 -1.31112   -0.061094   -0.0899761   0.135877  
C  3.47958   -1.347    -1.48268   -0.0663019  -0.0848981   0.326017  
H  6.13987   -1.77243   1.3558     0.151094    0.159692    0.0462086 
H  7.40587   -2.48451   0.338975  -0.390474    0.0167857  -0.169626  
H  6.12964   -3.50425   1.04733    0.15063    -0.166981    0.106737  
H  6.85372   -2.00625  -2.06776    0.132922    0.0321692  -0.0795796 
H  6.28083   -3.67855  -1.93527   -0.0567516   0.0823776   0.163236  
H  5.2199    -2.42122  -2.58844    0.259274   -0.258049   -0.0293547 
H  4.16245   -2.01585   1.76477   -0.0771574  -0.0661422   0.056044  
H  1.95637   -1.11641   2.03626   -0.13895     0.0929535   0.118254  
H -0.448699  -0.721191 -0.274982  -0.456263    0.14038    -0.0620177 
H  0.800879   1.95052   0.519364   0.387927   -0.0544807   0.0711897 
H -1.62522    1.38697   2.57558    0.0859511  -0.0569988   0.0163182 
H -3.90138    2.33416   2.63225    0.12112    -0.0505026  -0.0199662 
H -3.58847    3.37706  -1.49067    0.0833992  -0.025641   -0.02079   
H -1.31105    2.42181  -1.56965   -0.00512622 -0.0288676   0.0539707 
H  1.67795   -0.470718 -2.17875    0.0265913   0.00278867  0.0456557 
H  3.89492   -1.38684  -2.47598   -0.245531    0.184882   -0.00515511
36
Energy=-233.323979331 Properties=species:S:1:pos:R:3:forces:R:3
C -2.58739  -1.09912    -4.2739     -0.0116248   -0.00551181 -0.102991  
N -2.67488  -0.942447   -2.84708    -0.103424    -0.287681    0.0321592 
C -3.97343  -0.868635   -2.22872     0.0793854    0.181572    0.0905859 
C -1.54455  -0.833584   -2.08884     0.220221     0.0958225   0.12988   
C -0.274791 -1.10438    -2.627      -0.369634    -0.00932539  0.16932   
C  0.860773 -0.998708   -1.86468     0.618291     0.093574    0.768171  
C  0.814577 -0.601093   -0.523855   -1.48208      1.43374     0.0951429 
C  1.86952  -0.283596    0.432287    2.15967     -0.43911    -0.0629293 
C  2.3738    0.854624    0.944724   -1.92496      0.00599753 -0.471468  
C  3.47569   1.08726     1.858       1.06114     -1.09378     0.35426   
C  3.41847   1.53762     3.18809    -0.43569      0.0659896  -0.609284  
C  4.55338   1.63966     3.95696     0.275675     0.0273657   0.00176314
C  5.78504   1.27316     3.41607    -0.195888    -0.0655475  -0.189725  
N  6.96812   1.36548     4.20913     0.30495      0.0440551   0.179411  
O  8.01266   0.946048    3.74406    -0.224126     0.0381482  -0.0125616 
O  6.87069   1.86815     5.31267    -0.0250416   -0.0326101  -0.0274165 
C  5.86845   0.812458    2.10328     0.314493     0.120314    0.211815  
C  4.72892   0.726149    1.34322     0.0576993   -0.0312206   0.00132035
C -0.453973 -0.320452    0.00461704 -0.0879666    0.0384715  -0.212924  
C -1.6015   -0.431652   -0.742401   -0.0939373   -0.188648   -0.228619  
H -3.56158  -1.37238    -4.66896    -0.0474999   -0.0774634  -0.0216519 
H -1.86475  -1.87548    -4.56224    -0.27701      0.117869    0.0843349 
H -2.29245  -0.156548   -4.7432      0.113427     0.0477313  -0.114337  
H -3.98302  -1.44364    -1.30012    -0.0196538   -0.0413095  -0.0378021 
H -4.25511   0.165994   -1.99104    -0.0186364   -0.0202439  -0.038844  
H -4.72197  -1.28299    -2.89412    -0.0848715   -0.0496302  -0.0984006 
H -0.179512 -1.41321    -3.65343     0.115365     0.0354832   0.012946  
H  1.80732  -1.22877    -2.32379     0.21124      0.036031   -0.012188  
H  2.36787  -1.21978     0.65869     0.539435    -0.0360938   0.480231  
H  1.88649   1.79585     0.727473   -0.422232     0.102204   -0.280687  
H  2.47058   1.82673     3.61285    -0.11493     -0.0444866  -0.0102263 
H  4.5168    1.9918      4.97923    -0.0358759   -0.0361396  -0.0832176 
H  6.83745   0.538477    1.71022    -0.0410046   -0.00373135  0.00348087
H  4.79963   0.377964    0.322081   -0.0578168   -0.00971789  0.0566569 
H -0.529151  0.00594198  1.03434     0.00264894  -0.00705224 -0.0686452 
H -2.54554  -0.186902   -0.28457     0.000261623 -0.00507096  0.0124396 
36
Energy=-233.47401735 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69115   1.5873    0.243406    0.141575    0.00769115   0.20737   
N  6.10213   0.32817  -0.125149   -0.127903   -0.543769    -0.120233  
C  6.96161  -0.725218 -0.600272    0.166203   -0.0798884    0.120387  
C  4.752     0.134059 -0.0625235  -0.0164456   0.0612183   -0.0475302 
C  3.91063   1.05507   0.584812    0.140885   -0.10672     -0.0453231 
C  2.5546    0.858692  0.651191   -0.273156    0.000824083 -0.184792  
C  1.94105  -0.254296  0.0656393   0.29414     0.227561    -0.401748  
C  0.519275 -0.486704  0.0219888  -0.794131   -0.121682     0.440694  
C -0.469185  0.427239  0.0313183   0.0259482   1.79576      0.193854  
C -1.91767   0.324656  0.0773495   0.125123   -1.71907     -0.175938  
C -2.89292   1.32658   0.219781    0.956045   -0.00720374  -0.00962324
C -4.23242   1.01971   0.253565   -0.333044   -0.404267    -0.0223784 
C -4.63646  -0.308623  0.126365    0.686322    0.223202     0.028346  
N -6.02508  -0.637478  0.152985   -1.08846    -0.185938     0.0687443 
O -6.56741  -0.767707  1.23567     0.373918    0.11065     -0.259305  
O -6.59862  -0.764416 -0.912332    0.309348    0.0125242    0.163412  
C -3.69053  -1.32063  -0.0275335  -0.503881   -0.042523    -0.00134008
C -2.3559   -1.0013   -0.0483633  -0.517045   -0.17621      0.0460302 
C  2.78407  -1.16393  -0.589452   -0.0735551  -0.116649     0.16583   
C  4.14481  -0.987188 -0.655652   -0.229091    0.15618      0.127186  
H  6.18445   2.39377  -0.278758   -0.020904    0.220801    -0.164571  
H  7.76302   1.63811   0.00553807 -0.408588   -0.262594     0.00484908
H  6.56361   1.75602   1.31623     0.172268    0.0644177    0.111314  
H  7.79317  -0.874967  0.0919028   0.0257552   0.0207238    0.0606604 
H  6.42725  -1.67943  -0.701468    0.364894    0.446373     0.20091   
H  7.36798  -0.456067 -1.56834     0.210913   -0.0156979   -0.376871  
H  4.32809   1.93001   1.05197     0.00784807  0.0307757    0.0515823 
H  1.95741   1.58997   1.16914    -0.150411    0.0308361    0.0559494 
H  0.253948 -1.53792   0.0463118   0.0848097  -0.0316097   -0.160644  
H -0.219017  1.47957   0.0068409   0.628791    0.199861     0.042894  
H -2.58885   2.35588   0.322676    0.0801254   0.0880499   -0.0154817 
H -4.98758   1.78563   0.369538    0.139984    0.0145219    0.00372315
H -4.0335   -2.34151  -0.120731    0.0642147  -0.00352412  -0.0173626 
H -1.62509  -1.79056  -0.157667   -0.243655    0.0764      -0.0201045 
H  2.34461  -2.02962  -1.06901     0.0225663   0.0342014    0.0107881 
H  4.73801  -1.71289  -1.18688    -0.241406   -0.00522803  -0.0812791 
36
Energy=-233.343092474 Properties=species:S:1:pos:R:3:forces:R:3
C -3.6482     -3.03229   -1.17524   -0.169652    0.0406158  -0.163688  
N -2.25378    -3.10087   -1.52033    0.232068   -0.264565   -0.223236  
C -1.77274    -4.26922   -2.21147   -0.302228   -0.227956    0.0365294 
C -1.39081    -2.09969   -1.17776    0.0690216   0.0565873   0.0726955 
C -1.85842    -0.864498  -0.697274   0.0923748  -0.278857   -0.203726  
C -0.992024    0.142957  -0.356428   0.789866    0.628391    0.0755559 
C  0.395191   -0.0132041 -0.452864   1.02115    -1.90028     0.391742  
C  1.52345     0.824597  -0.0506656 -0.953009    1.91272     0.129408  
C  2.56759     0.704721   0.790666  -0.926551   -0.631019   -0.339003  
C  3.50339     1.74159    1.15295    0.318681    0.388304   -0.262447  
C  3.25106     3.11288    0.976508  -0.0772691  -0.3293     -0.137432  
C  4.19162     4.06012    1.30463    0.392778    0.11614     0.0784504 
C  5.41443     3.65762    1.84001   -0.384395   -0.388332   -0.175439  
N  6.39509     4.6337     2.19027    0.595295    0.674766    0.177916  
O  6.88876     5.3019     1.29972   -0.343017   -0.22449     0.0980768 
O  6.68333     4.75213    3.36622   -0.0818444  -0.254202   -0.179671  
C  5.68608     2.3047     2.03601    0.174531    0.449215    0.190325  
C  4.74228     1.36894    1.69359   -0.220231   -0.182173   -0.00790098
C  0.85664    -1.25204   -0.921477  -0.295316   -0.413435    0.0264197 
C  0.00196283 -2.26715   -1.27687   -0.140733    0.148072   -0.0229526 
H -3.75313    -2.68949   -0.149924  -0.0788521  -0.0497379   0.239086  
H -4.15613    -4.00225   -1.27153    0.405323    0.24425    -0.0478396 
H -4.15411    -2.30818   -1.81974   -0.214224   -0.025293   -0.0939411 
H -1.73352    -5.11859   -1.52587    0.0264483  -0.202961    0.0237808 
H -2.41792    -4.54394   -3.05678   -0.00842517  0.192872    0.174644  
H -0.772705   -4.0889    -2.58853   -0.152844   -0.102953   -0.214978  
H -2.91584    -0.689191  -0.601548  -0.0217506   0.058596    0.00600235
H -1.40401     1.07352   -0.0042925  0.0133518   0.17591     0.125897  
H  1.35326     1.78078   -0.533147   0.408041    0.585011    0.172322  
H  2.74961    -0.243624   1.27861   -0.0535225  -0.142389   -0.0301485 
H  2.30954     3.43246    0.559466  -0.0494398  -0.0162018   0.0435981 
H  4.00594     5.11672    1.16508   -0.0499537  -0.087972   -0.0226791 
H  6.64394     2.02257    2.45005   -0.0593896  -0.0646731  -0.0104099 
H  4.96115     0.32       1.83778   -0.0125596   0.0235656  -0.0188593 
H  1.92435    -1.41683   -0.994692  -0.0946292  -0.00256509 -0.00200009
H  0.417333   -3.20194   -1.61507    0.150901    0.0943432   0.0939031 
36
Energy=-233.56533196 Properties=species:S:1:pos:R:3:forces:R:3
C  6.80481   0.0381787  -1.30125   0.0790211  -0.0348309   -0.282965  
N  5.96215   1.02079    -0.674759  0.0749768  -0.0161913   -0.307076  
C  6.52867   2.30312    -0.34494   0.315437   -0.111642     0.239834  
C  4.65997   0.743041   -0.372089 -0.0427699  -0.0600862    0.042098  
C  4.02518  -0.409986   -0.864833 -0.0208083   0.19995      0.22595   
C  2.71589  -0.687619   -0.564057 -0.454064    0.144204     0.0192157 
C  1.95461   0.149929    0.258755  0.521374    0.692052    -0.532058  
C  0.551313 -0.00674952  0.555763 -0.896368   -0.964127     0.192177  
C -0.441824 -0.388022   -0.269309  1.35831    -0.413496     0.0299247 
C -1.80941  -0.711446    0.068145 -0.958455    0.393101     0.65553   
C -2.1999   -1.69735     0.990509  0.483172    0.257769    -0.244628  
C -3.52307  -1.89713     1.30498  -0.416816    0.170551     0.0620047 
C -4.49858  -1.09604     0.712921  0.420764    0.0158699   -0.00232462
N -5.87374  -1.2919      1.04108  -0.60875    -0.0526562    0.186564  
O -6.17808  -1.4099      2.21442   0.300022   -0.0948151   -0.190698  
O -6.67464  -1.32668     0.12603   0.189743    0.145738    -0.0154282 
C -4.13777  -0.103403   -0.196528 -0.43341    -0.290352     0.0014581 
C -2.8139    0.0778017  -0.509873  0.157581   -0.107845    -0.172603  
C  2.59672   1.29283     0.757497 -0.0469204  -0.195776     0.170807  
C  3.90378   1.59052     0.457154  0.0475972  -0.130839    -0.0921706 
H  7.39971  -0.469731   -0.547649  0.294744   -0.176364     0.180142  
H  7.48572   0.481967   -2.04117  -0.259024    0.0323518    0.18506   
H  6.19005  -0.715504   -1.80096   0.454582    0.262442    -0.0444316 
H  6.39577   2.50795     0.719676  0.176331    0.0656581    0.0544218 
H  7.60313   2.34725    -0.568262 -0.362761   -0.222446     0.00793172
H  6.02977   3.08389    -0.907288 -0.119099    0.309775    -0.163424  
H  4.56311  -1.09051    -1.50167  -0.248372   -0.136606     0.0343848 
H  2.27491  -1.57897    -0.977219 -0.156076   -0.106514    -0.011959  
H  0.32395   0.146305    1.60501  -0.227139    0.160837     0.0140597 
H -0.229179 -0.544875   -1.31848   0.175244    0.173288    -0.15364   
H -1.45222  -2.32375     1.44996   0.112605    0.0180318   -0.00248128
H -3.83053  -2.65867     2.00916   0.0698199   0.0399718   -0.0427289 
H -4.91629   0.500087   -0.641751  0.0578507   0.0127039    0.00170893
H -2.53935   0.842144   -1.22357   0.0341806   0.000745695  0.0671321 
H  2.0453    1.95716     1.41104   0.00398209 -0.00787179  -0.0629488 
H  4.34659   2.47527     0.883604 -0.0765021   0.0274184   -0.0488404 
36
Energy=-233.408251415 Properties=species:S:1:pos:R:3:forces:R:3
C  7.0708   -0.379173    0.610266   0.162827   -0.0353906  -0.164205 
N  6.03339   0.616214    0.575822  -0.173864    0.394512    0.120094 
C  6.39912   1.99632     0.764495  -0.0220731   0.0554705   0.176579 
C  4.72435   0.267161    0.405498   0.0180549  -0.0277887   0.0837675
C  4.35947  -1.0333      0.0170688  0.0161442   0.235725    0.107821 
C  3.04471  -1.3835     -0.157739  -1.01601    -0.150681   -0.0123027
C  2.00411  -0.473082    0.0575512 -0.599726    2.55727     0.134866 
C  0.543937 -0.513919   -0.069593   0.0717808  -2.47175    -0.183342 
C -0.471305  0.359068   -0.209632   1.41016     0.188675    0.645155 
C -1.88313   0.0668456  -0.304746  -0.593886   -0.603001   -0.271858 
C -2.60082  -0.73424     0.599922   0.459944   -0.0105335  -0.159611 
C -3.9284   -1.02723     0.396749  -0.265972    0.132869   -0.0436102
C -4.58415  -0.506662   -0.718097   0.178816    0.00471968  0.121103 
N -5.96449  -0.80012    -0.931761  -0.264128   -0.0500901  -0.0144788
O -6.62722  -1.18539     0.0146214  0.193128   -0.00901399 -0.031017 
O -6.40992  -0.645034   -2.05315    0.0455691   0.0606846  -0.0171503
C -3.89897   0.299989   -1.62499   -0.282456   -0.117015   -0.032716 
C -2.57078   0.575354   -1.41586    0.105786    0.197094    0.0726627
C  2.37335   0.819811    0.45674    0.903197    0.357881    0.083729 
C  3.68565   1.18924     0.625918  -0.0956558  -0.102431    0.0393331
H  6.74834  -1.22026     1.21722    0.0442257  -0.139534    0.207559 
H  8.01373   0.00642928  1.0229    -0.44954     0.0894017  -0.120068 
H  7.2592   -0.752954   -0.399917   0.201493   -0.0434585  -0.0897027
H  5.58512   2.64949     0.442307   0.359345   -0.0802238  -0.0520867
H  6.61911   2.22081     1.81687   -0.00143087 -0.0419229  -0.0289108
H  7.2775    2.22942     0.173854   0.232111    0.0242145  -0.135972 
H  5.11843  -1.77505    -0.161343  -0.0163565  -0.0501142  -0.0475943
H  2.8212   -2.39048    -0.467078  -0.120785   -0.170809   -0.0794255
H  0.319752 -1.57495    -0.0724551 -0.906777   -0.271154   -0.152269 
H -0.262135  1.42059    -0.209081   0.0828016   0.139936   -0.302292 
H -2.1003   -1.14399     1.46253    0.115676    0.00833018  0.0225408
H -4.48458  -1.64858     1.08591    0.0590144   0.0476166  -0.0331407
H -4.43289   0.686768   -2.48164    0.0471212  -0.00989968  0.0200557
H -2.04052   1.19312    -2.1273     0.0162389  -0.0118825   0.0413717
H  1.59546   1.54819     0.648795   0.228515   -0.0648806   0.0124361
H  3.90551   2.1931      0.949413  -0.143282   -0.0328319   0.0826789
36
Energy=-233.66067655 Properties=species:S:1:pos:R:3:forces:R:3
C  0.416153   5.6415    0.733385  -0.148787    0.279957  -0.0878784 
N -0.533702   4.56213   0.765361   0.100496   -0.114765  -0.245153  
C -1.89693    4.84595   1.133     -0.0214081   0.208689  -0.0662754 
C -0.151436   3.28036   0.490815   0.087225   -0.0188425  0.0882695 
C  1.10583    2.99699  -0.069731  -0.21934    -0.232974  -0.00647118
C  1.48892    1.70976  -0.349136   0.10772    -0.266565   0.154875  
C  0.658435   0.617283 -0.0755645 -0.0109659   0.327109   0.507065  
C  1.01957   -0.767913 -0.250261   0.341479   -0.752793  -0.737045  
C  2.23181   -1.33674  -0.111211   1.33044     0.657125   0.765605  
C  2.71562   -2.69221  -0.305758  -1.46881    -0.455114  -0.591606  
C  3.77186   -3.36866   0.328295  -0.135698    0.765394  -0.0484971 
C  4.06009   -4.67974   0.0323936 -0.170367   -0.222006  -0.0583512 
C  3.28037   -5.36082  -0.901443   0.0108306   0.179817   0.128724  
N  3.56847   -6.72474  -1.20777    0.058928   -0.344072  -0.046697  
O  3.96897   -7.44697  -0.31263    0.0605701   0.258677   0.00183505
O  3.39381   -7.09716  -2.35265   -0.135854    0.0954787 -0.00479089
C  2.21974   -4.71713  -1.53654    0.153244   -0.285893  -0.221148  
C  1.95006   -3.40454  -1.23984   -0.028589   -0.496187  -0.184948  
C -0.590181   0.904929  0.494942  -0.0398172  -0.109082  -0.215839  
C -0.992926   2.18899   0.77098    0.0970771   0.0521114 -0.0990587 
H  1.35833    5.27893   0.332589  -0.0860628   0.346814   0.209419  
H  0.603646   6.07302   1.72672   -0.148896   -0.136516  -0.068633  
H  0.0577464  6.4341    0.0708172 -0.0273227   0.0946889  0.0420958 
H -2.08604    5.92015   1.07522    0.117892   -0.0983837 -0.0341786 
H -2.61661    4.33811   0.476915   0.249911    0.0921599  0.0230362 
H -2.07529    4.52263   2.15202   -0.22324    -0.0401744  0.386984  
H  1.78596    3.79853  -0.299899   0.130439   -0.237065  -0.176798  
H  2.45881    1.5496   -0.788822   0.107246   -0.121379  -0.0664977 
H  0.19702   -1.37978  -0.603924  -0.100885   -0.155321   0.302677  
H  3.06141   -0.738273  0.241183  -0.0919523   0.592577   0.239349  
H  4.38217   -2.84817   1.0488     0.0129149   0.0988502  0.0735881 
H  4.87581   -5.20394   0.512165  -0.0610127   0.083087  -0.00460567
H  1.63474   -5.26981  -2.25823    0.00864072  0.0209257  0.0112571 
H  1.13278   -2.90606  -1.74237    0.0984929  -0.0840044  0.0287544 
H -1.25455    0.084573  0.736099   0.0324763   0.0351454 -0.00287079
H -1.95782    2.34506   1.22414    0.0129846  -0.0174709  0.00380665
36
Energy=-233.451954186 Properties=species:S:1:pos:R:3:forces:R:3
C  3.25279    4.819     2.46508     0.164498    0.167862    0.145161   
N  3.42748    4.24993   1.15599    -0.229989   -0.186073    0.0854954  
C  4.33773    4.88016   0.23495    -0.17836     0.433404    0.02989    
C  2.71837    3.14559   0.779098   -0.125576   -0.0746489  -0.0971632  
C  1.98729    2.39256   1.71381     0.0409732   0.119626   -0.313165   
C  1.2777     1.28091   1.33632    -0.0623471  -0.522946   -0.331159   
C  1.23174    0.852223  0.00509578  1.24088     0.415264    0.0666173  
C  0.615884  -0.356837 -0.492408   -1.1519     -1.11787     0.34472    
C  0.754293  -1.62463  -0.0611504   0.0735769   1.50264     0.828243   
C -0.0107497 -2.79569  -0.428347   -0.538958   -0.64597    -1.13516    
C -1.36144   -3.02202  -0.112659    0.463223    0.402477    0.0956755  
C -2.02512   -4.13515  -0.570956   -0.0382478  -0.277494   -0.20234    
C -1.35373   -5.05093  -1.37994     0.16322     0.213917    0.0772531  
N -2.03579   -6.20524  -1.86934    -0.180875   -0.322893   -0.0910903  
O -1.37214   -7.15342  -2.24854     0.0263625   0.248608    0.0329094  
O -3.25212   -6.18338  -1.87492     0.0349524   0.0512291   0.0592577  
C -0.0172772 -4.84477  -1.71761    -0.172246   -0.368639    0.031471   
C  0.636419  -3.73484  -1.24393     0.108593    0.00828915  0.175532   
C  1.95329    1.61437  -0.925371   -0.267984    0.0323116   0.018814   
C  2.6773     2.72382  -0.561837   -0.119103   -0.0822247   0.210658   
H  4.21148    5.17017   2.83572     0.188439    0.0160292   0.123728   
H  2.84669    4.0931    3.18358     0.338374    0.474509   -0.310281   
H  2.57972    5.67963   2.42065    -0.131983    0.0723069   0.0408431  
H  3.94822    4.81105  -0.78315     0.128108    0.275321    0.174929   
H  4.48876    5.94235   0.469973   -0.168846   -0.287193    0.0845474  
H  5.30001    4.38238   0.266414    0.395428   -0.119183   -0.036244   
H  1.98594    2.6769    2.75169    -0.181124   -0.212848   -0.0175042  
H  0.744072   0.733723  2.09494    -0.104661   -0.163383    0.0386633  
H -0.113447  -0.149424 -1.26771    -0.0175407  -0.23       -0.228483   
H  1.47777   -1.84594   0.71227     0.250317    0.159832    0.0894152  
H -1.88693   -2.32081   0.515561    0.0309933   0.113804    0.0186545  
H -3.06283   -4.31836  -0.326074    0.0784324   0.0344888   0.00386946 
H  0.477916  -5.57349  -2.34393    -0.00722707  0.0484251   0.000324585
H  1.676     -3.58412  -1.49991    -0.0470063   0.060501   -0.00821782 
H  1.92899    1.32362  -1.96816     0.0337358  -0.0250543   0.0510478  
H  3.19834    3.27755  -1.32514    -0.0361286  -0.214424   -0.0569123  
36
Energy=-232.818735505 Properties=species:S:1:pos:R:3:forces:R:3
C  1.27132    5.0139    2.66692  -0.556164   0.606213   -1.87791  
N  0.40693    3.89271   2.93315  -0.262281   0.29707     0.936995 
C -0.947895   4.30682   3.20417  -0.382668  -0.659598   -0.0667925
C  0.645466   2.66181   2.40039   2.62824   -0.128315    0.161794 
C -0.234337   2.04083   1.55976  -1.78368   -0.175109    0.563462 
C  0.0666763  0.920853  0.857179  0.0670264 -1.02259    -0.191197 
C  1.31381    0.287056  0.935909  0.232834   0.870548    0.355214 
C  1.77987   -0.815171  0.157941 -0.241639  -0.746148   -0.393572 
C  1.32109   -1.15671  -1.07065   0.995686  -0.00949734  1.44352  
C  1.68239   -2.27276  -1.87027  -0.0741141  0.0849084  -0.851128 
C  2.13071   -3.49511  -1.38199  -0.21864   -1.18602    -0.506695 
C  2.28012   -4.57687  -2.2913   -0.439272   1.54942     0.80603  
C  2.07162   -4.35415  -3.65753  -0.0978638  0.358872   -0.390267 
N  2.16757   -5.43648  -4.58225   0.530832  -1.69632     0.41068  
O  2.34223   -6.56549  -4.07204  -0.282752   1.42108    -0.889028 
O  2.10518   -5.24557  -5.79279  -0.0663461  0.102875    1.02928  
C  1.70812   -3.08399  -4.16913  -0.410466  -0.542918    0.187812 
C  1.43918   -2.09282  -3.25677   0.744405  -0.571233   -0.315647 
C  2.22146    0.877319  1.82889  -0.469823   0.558878    0.588321 
C  1.91671    2.01342   2.56745  -1.07713    0.168414   -1.69686  
H  1.8352     4.73098   1.77982   0.875637  -0.0113421   0.164281 
H  1.92095    5.55371   3.38945  -0.758336  -0.940412    0.0304399
H  0.534765   5.70629   2.20204   0.693263   0.623225    0.543787 
H -0.849907   4.86901   4.10471  -0.456671   0.396671    0.945925 
H -1.47327    4.9793    2.48347   0.590318  -0.572377   -0.104177 
H -1.54653    3.39401   3.3552    0.0347861  0.589588    0.176643 
H -1.27075    2.37261   1.59832   0.213488   0.0743437  -0.554    
H -0.761375   0.495751  0.337814 -0.092919  -0.433355   -0.694036 
H  2.58085   -1.38877   0.613853 -0.128319  -0.0945466  -0.0357694
H  0.741587  -0.464608 -1.58694  -1.21109    1.07035    -0.491557 
H  2.19834   -3.61917  -0.283785  0.169649  -0.115104   -0.971737 
H  2.45883   -5.55502  -1.88981   0.234315  -0.213868   -0.220168 
H  1.48793   -2.95028  -5.24399   0.364121  -0.21102     0.7976   
H  1.14143   -1.14321  -3.65511  -0.218003   0.306694    0.201422 
H  3.18522    0.430879  1.96843   0.320772  -0.111836   -0.0263748
H  2.71657    2.53319   3.01077   0.532811   0.362457    0.93372  
36
Energy=-231.672614298 Properties=species:S:1:pos:R:3:forces:R:3
C  6.60838   0.927342  -1.3932     -2.92926   -0.479876  -2.07706  
N  6.05362   0.452845  -0.144898    3.29852   -0.951939   1.33122  
C  6.77302   1.10037    0.926286    0.0702911  0.474699   0.723075 
C  4.7712    0.0311244  0.0377831  -0.173194  -1.35425   -2.36508  
C  3.88565   0.694375   0.839181    0.620558   0.376429   1.77655  
C  2.55843   0.419028   0.874835   -0.766464  -0.480684   0.253409 
C  1.96966  -0.584555   0.0941852   0.936735   0.695026  -0.0175158
C  0.563387 -0.817964  -0.00723516 -1.68498   -0.367116  -0.259865 
C -0.440342  0.0894232  0.0684155   0.452345   0.0101791 -1.33639  
C -1.87987   0.154102  -0.192697    0.10311   -1.74677    1.56445  
C -2.50691  -0.807938  -0.976813   -1.20505   -0.694645   0.343179 
C -3.89638  -1.03857   -0.788261    1.51523    0.708047  -0.034429 
C -4.60873  -0.226126   0.101773    0.137312   0.297832   0.398454 
N -5.99072  -0.481066   0.348729   -1.28574   -0.827598  -1.11999  
O -6.56766  -1.19208   -0.503982    0.687598   0.917491   1.33496  
O -6.56167   0.0036218  1.32075     0.745129  -0.303807  -0.732032 
C -3.99013   0.819218   0.830996   -0.195787  -0.673739   0.0575942
C -2.62462   0.931718   0.731745   -0.343788   0.351048  -0.910581 
C  2.86447  -1.31385   -0.703987    0.543371   0.0804511  0.38064  
C  4.22825  -1.05254   -0.733756   -0.915754   1.85133    0.436295 
H  6.28406   0.129986  -2.05951     0.700054  -0.210598  -0.85281  
H  7.63531   1.26342   -1.65383    -0.805555  -0.615883   1.24202  
H  5.85759   1.70429   -1.6591      0.876196   0.635149  -0.413253 
H  6.06227   1.83662    1.22529     0.198253   1.45884    0.866484 
H  7.04889   0.550191   1.85841    -0.275414  -0.294091  -0.989295 
H  7.6763    1.55729    0.490735   -0.428816  -0.197783   0.56457  
H  4.3053    1.35101    1.59973    -0.438594   0.225477  -0.283293 
H  2.02402   0.944079   1.63302    -0.775194   0.27608    0.0687289
H  0.334915 -1.86053   -0.205498   -0.268806  -0.0773987  0.108467 
H -0.194096  1.09813    0.0111817   1.37709    1.80912    0.821447 
H -1.86778  -1.46344   -1.59959    -0.760812   0.496151   0.373033 
H -4.33792  -1.89055   -1.26687    -0.364925   0.0398292 -0.10384  
H -4.56208   1.40444    1.57402     0.311931  -0.451625  -0.709545 
H -2.1652    1.71081    1.30711     0.452729  -0.0138522  0.176967 
H  2.49405  -2.11964   -1.30492    -0.164495  -0.218034  -0.241337 
H  4.78337  -1.4603    -1.52876     0.756164  -0.743495  -0.375242 
36
Energy=-229.871646011 Properties=species:S:1:pos:R:3:forces:R:3
C  5.9224   -2.62553    0.913856  -2.56998   -1.15162   -0.043855 
N  5.71818  -1.60774   -0.0872907  1.92458    0.502333  -0.352421 
C  6.64499  -1.79181   -1.17728   -0.0277327  0.347964  -0.592279 
C  4.52327  -0.998682  -0.326198  -0.959947   0.278739   2.7002   
C  3.86908  -1.10499   -1.5208     1.30884    0.791984  -1.52493  
C  2.59377  -0.687086  -1.7145    -1.63072    0.633667  -0.125092 
C  1.82651  -0.0949658 -0.702586  -2.15541   -3.11893    3.08571  
C  0.229088 -0.449357  -0.0175453  2.00292    2.855     -3.7738   
C -0.260945  0.798271   0.182054  -0.512426  -1.49162   -0.699407 
C -1.60334   1.26652    0.143675  -0.467643   0.550831   1.18718  
C -2.70304   0.421051   0.240599  -1.22492    0.305762   0.60403  
C -3.98636   0.995752   0.445975   1.60818   -0.167802  -0.37138  
C -4.11891   2.38934    0.442234   0.512401   0.100072   0.276044 
N -5.39155   2.97328    0.717715  -1.97893    0.0476666 -0.886586 
O -6.33537   2.55105    0.0131418  1.33282    0.492169   1.22783  
O -5.52024   3.85867    1.55751    0.517298  -0.825659  -0.766278 
C -3.01291   3.25296    0.247052  -0.526818  -0.254354   0.717678 
C -1.76795   2.67541    0.18667   -0.628509  -0.186372  -0.673779 
C  2.49046   0.0697635  0.52285    1.43653    0.0129778 -0.131933 
C  3.80262  -0.33749    0.726363  -0.473504  -0.851093  -1.49615  
H  5.04418  -2.50892    1.54637    0.217044   0.0235194  0.866548 
H  6.82579  -2.82625    1.52953   -0.378997   0.960291  -0.959194 
H  5.61961  -3.53351    0.34648    0.788499  -0.489819   0.520871 
H  7.43014  -2.3463    -0.716065   1.04073   -0.104387  -0.0968525
H  6.33283  -2.39176   -2.06625   -0.243243   0.368538   0.570253 
H  6.98658  -0.79792   -1.50882    0.029173  -0.421684  -0.116167 
H  4.46747  -1.38118   -2.38761   -0.418632  -0.249055   0.0829377
H  2.26836  -0.734101  -2.72841   -0.761674  -0.291367  -0.393462 
H -0.44749  -1.26258   -0.261196   0.904418  -0.136248   0.159965 
H  0.407215  1.59499    0.168027   1.19143    1.11265    0.149714 
H -2.5129   -0.667262   0.314408  -0.488827   0.88709   -0.1354   
H -4.8008    0.342272   0.689985  -0.33454    0.0898472 -0.137704 
H -3.1347    4.34962    0.311706  -0.0420418 -0.868333  -0.152502 
H -0.936735  3.34097    0.063364   0.408064  -0.0729568  0.10224  
H  1.97995   0.544831   1.33606   -0.0807683 -0.0536161  0.322576 
H  4.13882  -0.41304    1.72021    0.68234    0.373803   0.855404 
36
Energy=-231.032579705 Properties=species:S:1:pos:R:3:forces:R:3
C -3.02371    0.182504   3.35462    0.12498   -3.82077   -1.50767    
N -3.20672    0.664858   1.99093   -0.617599   1.88615    0.852436   
C -3.94619    1.9026     2.0479    -0.310269   0.73491   -0.44773    
C -2.25777    0.503039   1.027      1.27112   -2.38135   -0.129797   
C -1.50992    1.54159    0.549022  -1.17192    1.43761   -0.785685   
C -0.427022   1.37729   -0.250297  -0.119769  -0.121995  -0.922191   
C  0.022957   0.118622  -0.670457   2.01487    1.08533    2.3421     
C  1.53359    0.225192  -1.04613   -1.68707   -2.16576   -1.60444    
C  2.72301   -0.129044  -0.501767  -2.45318   -0.274427  -0.616391   
C  3.95501   -0.46986   -1.12812    0.838307   0.734547   0.0803579  
C  4.22181   -0.18239   -2.46218    1.29865    0.376148  -0.549387   
C  5.5572    -0.309687  -2.93111   -1.45406    0.0531458  0.951616   
C  6.5381    -0.815012  -2.06963    0.0166855 -0.174686   0.547665   
N  7.89478   -0.901641  -2.50284    0.751243   0.200892  -1.77693    
O  8.10889   -0.531189  -3.67861   -0.0853768 -0.510486   1.71707    
O  8.77075   -1.33926   -1.76332   -0.954797   0.414822  -0.429908   
C  6.24803   -1.19984   -0.737364   0.259399   0.576792  -0.352478   
C  4.98274   -0.939929  -0.26979    0.0750141 -0.588054  -0.643719   
C -0.755478  -0.963871  -0.23239    0.456027   0.319285  -0.138415   
C -1.87737   -0.805258   0.570891   0.891133   1.96545    0.325979   
H -3.97992   -0.322861   3.47798   -0.416933   0.122852   1.11936    
H -2.67924    0.612061   4.32016   -0.0347337  0.746863  -1.38794    
H -2.39437   -0.686646   3.06043    0.380298   0.117363   1.24664    
H -3.95139    2.098      3.09596   -0.723184   0.750956   0.671518   
H -3.52611    2.8212     1.57108   -0.259175  -0.861363   0.0367724  
H -4.96198    1.7218     1.66074    0.215257   0.268469   0.107324   
H -1.91461    2.54347    0.683893   0.595188  -0.0769862  0.231953   
H -0.0229482  2.28748   -0.630276   0.819532   0.261888  -0.116948   
H  1.4279     0.277521  -2.12528    0.855573   0.559121  -0.35447    
H  2.73911   -0.410711   0.499135  -0.252124  -0.0804972  1.84442    
H  3.41659    0.286167  -3.0606     0.854063  -0.51613    0.248795   
H  5.79065    0.0732945 -3.90513    0.269079  -0.202603  -0.188464   
H  7.05318   -1.53611   -0.0588749 -0.570157   0.140899  -0.684352   
H  4.7825    -1.21316    0.747234  -0.306924   0.177649   0.274255   
H -0.493623  -1.95621   -0.539477   0.228278  -0.349812  -0.000242352
H -2.25035   -1.65972    1.05796   -0.797422  -0.806208   0.0389056  
36
Energy=-229.359484212 Properties=species:S:1:pos:R:3:forces:R:3
C  2.16399   -1.05317    -5.51184  -3.54029    1.67798     0.226012  
N  1.74865   -1.94116    -4.43335   0.639428  -1.57665    -0.610893  
C  2.48664   -3.17443    -4.56716   0.302014  -0.673379    0.40058   
C  1.41089   -1.48789    -3.19387  -1.47596    2.13845    -0.113862  
C  2.20363   -1.68173    -2.09828   0.331628  -1.72382     0.384569  
C  1.99593   -1.06787    -0.90722  -0.676539   0.420498    1.71303   
C  0.936069  -0.178568   -0.685662 -1.61866    1.83794    -1.75137   
C  0.43411    0.80777     0.290462  2.11352   -0.930496    3.15049   
C  1.01505    0.620787    1.50046   2.34247   -1.63805     2.71688   
C  1.02739    0.796523    3.06273  -3.21571    3.26767    -3.36591   
C  1.88507    0.818805    4.157     0.467963   0.405179   -0.399195  
C  1.59496    1.70392     5.23021  -0.26196   -1.06129    -1.64591   
C  0.40887    2.44688     5.20088   0.574853  -0.328247    0.251899  
N  0.162371   3.3561      6.27393  -1.57651    1.28416    -0.00842377
O -0.933095   3.95244     6.17472   1.42918   -0.56177     0.579049  
O  0.961647   3.56007     7.18238  -0.497089  -0.562101   -1.00025   
C -0.51493    2.35342     4.13082   0.133411   0.662083    0.437196  
C -0.145549   1.59518     3.04649  -1.02183    0.359534    2.67326   
C  0.0777561  0.00267455 -1.78115   0.323676  -1.11117    -1.59329   
C  0.27054   -0.635711   -2.9995    1.83441    0.0363559   0.585303  
H  1.45438   -1.38036    -6.26969   0.516416   0.021173   -1.14657   
H  3.12762   -0.75521    -5.97887  -0.195549  -0.998611    1.27027   
H  1.61972   -0.163623   -5.1239    0.901897   0.525905   -0.680443  
H  3.48794   -2.80832    -4.56463   1.48415   -0.56865    -0.414251  
H  2.44657   -3.95108    -3.76537  -0.641963   0.775247   -0.498308  
H  2.22144   -3.63286    -5.53355   0.156473   0.090367    0.369209  
H  2.92476   -2.49602    -2.1495    0.261498   0.521059    0.0965545 
H  2.6303    -1.41156    -0.122635  0.416128   0.35213     0.667041  
H -0.263277   1.62728     0.147231 -0.049451  -0.725707   -0.511253  
H  1.84861    0.00126241  1.5531    1.63693   -1.89054    -1.65063   
H  2.84088    0.265807    4.07543  -0.665824   0.439235    0.365537  
H  2.34136    1.84372     5.98733  -0.122368   0.003428    0.327276  
H -1.41252    2.99778     4.10203   0.686046  -0.472632    0.252007  
H -0.84206    1.55186     2.2328    0.0229366  0.00652795 -0.109398  
H -0.77491    0.643073   -1.67885  -0.186711   0.157087   -0.130114  
H -0.25274   -0.261503   -3.83173  -0.82862   -0.158895   -0.836115  
36
Energy=-231.558163923 Properties=species:S:1:pos:R:3:forces:R:3
C  5.85777   2.40309   -1.15839    3.28108    0.582184    0.187445  
N  5.91347   1.21563   -0.327722  -0.465668  -1.68147    -1.46191   
C  6.80976   1.28153    0.80207    0.0117691  0.546196    0.120714  
C  4.77107   0.476945  -0.256213  -1.19655   -0.560866   -1.93826   
C  4.05801   0.33474    0.90036    1.20357   -0.759995    1.49777   
C  2.81984  -0.215541   0.952342  -0.225615  -0.71286    -0.0550459 
C  2.15616  -0.701039  -0.182153  -0.308342   2.40956     0.915823  
C  0.689012 -0.889159   0.061843   0.0743723 -1.50348    -1.60019   
C -0.425511 -0.119479   0.10633    2.60299   -1.53877    -0.00866848
C -1.78043  -0.544278   0.157189  -0.902303   0.407012   -0.339443  
C -2.27987  -1.6641     0.813007  -0.944349   0.00735739  0.501858  
C -3.68793  -1.84731    0.869204   1.50756    0.743504   -0.190799  
C -4.52031  -0.957095   0.180488   0.142202   0.338184   -0.431686  
N -5.93819  -1.09687    0.257299  -1.15527   -1.12387     1.12853   
O -6.35974  -1.73956    1.24459    0.461016   0.94127    -1.455     
O -6.67318  -0.627846  -0.606148   0.927718  -0.201056    0.688694  
C -4.00773   0.130322  -0.569147  -0.341752  -0.128417    0.644525  
C -2.65577   0.362466  -0.495113  -0.560652  -0.699212   -0.248546  
C  2.88571  -0.610521  -1.37765   -0.249168  -0.0890392   0.412977  
C  4.16197  -0.0660175 -1.43883   -0.720685   0.859295    1.84935   
H  5.86738   3.25818   -0.48484   -0.860422   0.544308    0.0820127 
H  5.25774   2.62585   -2.06712    0.100632  -1.13517     1.13829   
H  6.94209   2.35056   -1.40238   -0.252409   0.915643   -1.32059   
H  6.17943   1.74422    1.5268     0.270799   0.907145    1.45438   
H  7.19819   0.353539   1.28746   -0.515985   0.285111   -1.18297   
H  7.65616   1.92973    0.523043  -0.242033  -0.334156    0.29631   
H  4.58948   0.518424   1.83284   -0.433103   0.286231   -0.0285147 
H  2.44727  -0.359223   1.94061   -0.7951     0.0783441   0.333234  
H  0.598628 -1.9632    -0.067432  -0.92313   -0.365498    0.479822  
H -0.316976  0.907278  -0.0177241  0.361778   1.65452     0.0104969 
H -1.56979  -2.2785     1.39978   -0.764618   0.25807    -0.560226  
H -4.07395  -2.61089    1.51561   -0.316376  -0.18071    -0.141312  
H -4.68927   0.85481   -1.05113    0.425246  -0.73597     0.283811  
H -2.2832    1.2026    -1.04689    0.356019   0.215127    0.0793345 
H  2.45781  -0.990909  -2.28309   -0.259821  -0.0194011  -0.323979  
H  4.53298   0.195905  -2.38762    0.706599  -0.209116   -0.818231  
36
Energy=-228.921397987 Properties=species:S:1:pos:R:3:forces:R:3
C  5.13766     3.29385    0.962891   3.22636    0.633079  -0.717775 
N  5.30155     2.01224    1.6331    -1.16221   -0.500015   0.744106 
C  5.85899     2.10191    2.96075   -0.175405  -0.19925    0.282769 
C  4.35528     1.06704    1.37422   -0.816693  -0.643112  -2.36758  
C  3.45936     0.645688   2.31556    0.97815   -0.975334   1.61986  
C  2.38565    -0.131807   2.03055   -0.396119  -1.07705   -0.210121 
C  2.09871    -0.585819   0.736411  -3.6009     2.61059   -0.798977 
C  0.403505   -0.51852    0.45016    2.79685   -2.98828   -1.07099  
C -0.186624   -0.39062   -0.763074   0.169569   2.97583    0.45809  
C -1.56587    -0.504006  -1.41445    1.07456   -2.65098    2.57353  
C -2.51082     0.102022  -2.23502    0.759193  -0.0836221 -0.261883 
C -3.55213    -0.697756  -2.77851    1.49503   -0.012191   0.818968 
C -3.65453    -2.03959   -2.39293    0.791878   0.586095  -0.207053 
N -4.66427    -2.84541   -3.00036   -2.1446    -1.47399    0.494281 
O -5.61661    -3.13402   -2.2419     1.50449    0.446039  -1.28416  
O -4.56896    -3.26004   -4.15133    0.204873   0.836592   1.25147  
C -2.74854    -2.63483   -1.48077   -0.601011  -0.378963  -1.06133  
C -1.67529    -1.87817   -1.07736   -2.2279    -0.631334  -0.203314 
C  3.0297     -0.206682  -0.242955  -0.0742723  0.0753745  0.293376 
C  4.14291     0.573593   0.0416285 -1.12635    0.304992   1.6293   
H  5.43099     4.03428    1.70495   -0.815124   0.60032   -0.0746197
H  4.36285     3.70676    0.281246   0.0635894 -1.31985    0.890863 
H  6.10821     3.17238    0.432496  -0.461591   1.28726   -1.22609  
H  6.2064      3.10955    2.98525    0.908376   0.470495   0.677751 
H  5.18822     1.99164    3.84707    0.204346  -0.122362  -0.694557 
H  6.68907     1.3813     3.03877   -0.295936   0.25571    0.0890095
H  3.72791     0.806538   3.3585    -0.519046   0.203111  -0.157668 
H  1.85052    -0.468466   2.88869   -0.888689  -0.0468699  0.17663  
H  0.00709059 -1.22637    1.17145   -0.485131   0.859417   0.399335 
H  0.340695    0.0966758 -1.51532    1.79591    0.928363  -1.10304  
H -2.32144     1.14376   -2.55895   -0.51969   -0.735619   0.263373 
H -4.17378    -0.270402  -3.54062   -0.302961  -0.0302339  0.0304099
H -2.81386    -3.71207   -1.24206   -0.159095   0.820579  -0.142585 
H -0.983532   -2.34762   -0.406404   0.0622374 -0.102292  -0.0757796
H  2.8962     -0.542798  -1.25133   -0.178837   0.0300945 -0.38704  
H  4.64285     1.02003   -0.769061   0.916141   0.047411  -0.648566 
36
Energy=-228.815902748 Properties=species:S:1:pos:R:3:forces:R:3
C -0.977423 -0.747039   4.64485  -1.26213    0.75855    3.05552  
N -0.151065  0.444578   4.60727  -0.523658   1.29211   -1.86313  
C  0.514126  0.791995   5.8404    0.0451982 -0.415408   0.190754 
C  0.439459  0.72929    3.41309  -1.29653   -0.0375134 -1.9927   
C  1.79354   0.695301   3.23522   0.977601   1.5028     1.25775  
C  2.38993   0.768924   2.01971   0.48213    0.489596  -1.19623  
C  1.66778   0.896787   0.825807  0.0374529 -4.39438   -1.9047   
C  2.11978  -0.211967  -0.500234 -0.591479   4.74311    0.167325 
C  1.37434  -0.108575  -1.62726  -1.82601   -2.22732    0.676689 
C  1.3541   -0.567952  -3.09165   3.37925    1.0736     1.82795  
C  0.593325 -1.08875   -4.13258  -0.353782   0.673512   0.211495 
C  1.07729  -0.953935  -5.46185   0.0115071  0.215811   1.83023  
C  2.34374  -0.396524  -5.67413  -0.466397  -0.56177    0.036633 
N  2.7961   -0.245855  -7.02      1.41348    1.3117    -0.760524 
O  3.69718   0.613145  -7.14521  -1.13139   -1.2495    -0.199192 
O  2.32845  -0.875478  -7.96372   0.166025   0.427706   1.26758  
C  3.16254   0.0471785 -4.60648  -0.278858   0.546017  -0.929819 
C  2.61577   0.0297345 -3.34636   0.989412  -0.789253  -2.14986  
C  0.275788  0.981802   0.983228  0.106857   0.0822108  0.605273 
C -0.344003  0.926465   2.22494   1.78264   -0.663186   0.289922 
H -0.45316  -1.47115    5.26595   0.392015  -0.805002  -0.44053  
H -1.55263  -1.26018    3.84405   1.09639    1.20916    0.141462 
H -1.66104  -0.312907   5.4079   -1.15074   -1.06383   -0.379887 
H  1.20648  -0.0142823  5.92522   0.961048  -0.767605   1.26763  
H  1.12438   1.72422    5.91918  -1.0178    -0.467794  -0.762815 
H -0.233823  0.775377   6.64954   0.353972   0.0613078 -0.194122 
H  2.41039   0.785651   4.128     0.112122  -0.432695  -0.240453 
H  3.45238   0.845128   2.05878   0.67055   -0.416076  -0.469212 
H  3.19837  -0.310581  -0.573465 -0.336848  -0.719929   0.546102 
H  0.394582  0.228142  -1.53731  -1.75529    0.975395   0.908143 
H -0.429422 -1.44236   -3.89812   0.81206    0.021719  -0.434655 
H  0.415771 -1.20012   -6.26912   0.149543  -0.192494  -0.258397 
H  4.13106   0.5412    -4.80546  -0.685637  -0.564915  -0.0253324
H  3.2361    0.390709  -2.55013   0.0213979  0.118311  -0.0601184
H -0.342586  1.11363    0.118444 -0.242817  -0.12514   -0.234735 
H -1.37955   0.742668   2.2428   -1.04128    0.391185   0.215955 
36
Energy=-231.809596925 Properties=species:S:1:pos:R:3:forces:R:3
C -3.12981  -3.17522     1.73512   2.9764    -0.95479   -1.86407  
N -3.07724  -1.7443      1.52867  -2.38554    0.5757     1.76807  
C -3.73118  -1.13012     2.65812   0.350071   1.13324    0.189122 
C -2.08382  -1.07685     0.877919  0.543068  -1.9662    -2.04742  
C -1.25016  -0.198879    1.51078  -0.852367   1.31743    1.04071  
C -0.13314   0.315443    0.939528  0.642569   0.734231  -0.69428  
C  0.267372 -0.00115761 -0.365311 -0.711301  -1.24408    0.206447 
C  1.47165   0.374561   -1.03323   1.19396    0.913938   0.107657 
C  2.62085   0.732683   -0.41064  -2.37396    1.40408   -1.143    
C  3.75756   1.48435    -0.916856  1.18951   -1.78519   -0.611511 
C  4.01774   2.79603    -1.29811   0.30942    0.0258548  0.433965 
C  5.33878   3.13985    -1.69309  -1.1381    -0.989307   0.614408 
C  6.30781   2.13371    -1.78433  -0.101831  -0.393918   0.322997 
N  7.65326   2.47202    -2.11796   0.801124   1.34321   -1.32852  
O  7.79236   3.50801    -2.80563  -0.0597893 -1.42822    1.12806  
O  8.59123   1.75925    -1.77459  -1.08278    0.455989  -0.146871 
C  6.01986   0.77838    -1.48879   0.561891   0.571997   0.538171 
C  4.77495   0.497053   -0.980658  1.05407    0.574804  -0.985104 
C -0.59695  -0.864821   -1.05574  -0.855078  -0.0172295  0.499213 
C -1.75339  -1.3823     -0.486593  1.21719    0.308602   1.58296  
H -3.00385  -3.51441     0.708465 -0.557093  -0.954655  -0.247317 
H -3.86544  -3.81269     2.27174   0.191157   1.61995   -0.344085 
H -2.09918  -3.35415     2.11436  -0.47642   -0.825137   0.712642 
H -4.72309  -1.51622     2.59726  -1.05035    0.133873   0.188711 
H -3.37865  -1.36366     3.69196   0.376907   0.0247896 -0.708265 
H -3.70665  -0.0396215   2.50126  -0.347431  -0.335816   0.337974 
H -1.60349   0.227918    2.44817   0.490884  -0.303482   0.101224 
H  0.3447    1.07177     1.51897   0.781088   0.257501   0.109612 
H  1.43244   0.34243    -2.11761  -0.0221649  0.386394   0.0710748
H  2.71465   0.522292    0.60343  -0.0785111 -0.164467   1.72309  
H  3.22635   3.55086    -1.12501   0.730633  -0.45775   -0.422617 
H  5.57536   4.17798    -1.82042   0.225417   0.0696405 -0.27038  
H  6.81849   0.0144846  -1.50769  -0.532329   0.670798  -0.206279 
H  4.57726  -0.528174   -0.737927 -0.269839  -0.138049   0.23247  
H -0.375209 -1.12767    -2.07031   0.124808  -0.131287  -0.287329 
H -2.20336  -2.20455    -0.963967 -0.865295  -0.432446  -0.601528 
36
Energy=-229.398153316 Properties=species:S:1:pos:R:3:forces:R:3
C  1.82596   -1.17085    5.37583  -2.48841   -0.355923   2.34387  
N  1.38223    0.116441   4.85581   1.19769    0.739008  -0.561489 
C  1.99216    1.24135    5.52233   0.195362   0.507723  -0.251503 
C  1.13536    0.193139   3.51827  -1.51943   -1.79596   -1.27243  
C  1.93194    0.899697   2.66237   0.0586184  1.65826    0.317383 
C  1.83134    0.823115   1.31233  -0.577419   0.202867  -1.83106  
C  0.88827    0.0133878  0.665638 -1.62279   -2.38047    0.835491 
C  0.532435  -0.51663   -0.664717  2.17756    2.43312   -2.59666  
C  1.12346    0.211376  -1.64311   2.64338    1.15684   -1.67377  
C  1.36031    0.619797  -3.13856  -3.78868   -3.85696    1.17764  
C  2.42239    0.558112  -4.03395   0.110257  -0.590022   0.0119938
C  2.15047    0.230155  -5.38962  -0.406766   0.718522   1.5871   
C  0.821244   0.0806389 -5.80252  -0.295714  -0.188323   0.321535 
N  0.5373    -0.313081  -7.14434   0.711935   0.493543  -1.7462   
O  1.31742    0.138021  -8.01234  -1.0532    -0.824214   1.2055   
O -0.43491   -1.01322   -7.40955   0.763743   0.643844   0.562891 
C -0.268943   0.238316  -4.91156   0.148882  -0.459205  -0.525224 
C  0.0272264  0.420665  -3.58259  -0.232941   1.01422   -2.02192  
C  0.0251304 -0.687831   1.52176   0.177634   0.39944    1.92483  
C  0.107286  -0.601873   2.90556   1.85189    0.364836  -0.386999 
H  2.34098   -0.907962   6.2981    0.644752  -0.658653  -0.130473 
H  2.26978   -2.08483    4.92513  -0.243662   1.39848   -0.647122 
H  0.81355   -1.38265    5.78596   0.427795  -1.78304    0.105622 
H  2.54541    0.760229   6.29633   0.416955   0.616362   1.03602  
H  2.7298     1.87425    4.9719   -0.632219  -0.414662   0.0984464
H  1.19266    1.88167    5.92876   0.342011  -0.0953325 -0.133584 
H  2.55232    1.68129    3.0982    0.281367  -0.418543  -0.407495 
H  2.4443     1.52046    0.788779  0.47618    0.0153495 -0.734936 
H -0.0699783 -1.38158   -0.924367 -0.0818002  0.441839   0.666527 
H  1.88141    0.870294  -1.37341   1.17525    1.36983    2.44396  
H  3.44889    0.608755  -3.62193  -0.680009  -0.060465  -0.586913 
H  2.97962    0.0162877 -6.03512  -0.0243675  0.127915  -0.306057 
H -1.30503    0.0526513 -5.24881   0.828498   0.179091   0.0588388
H -0.806006   0.514205  -2.91471   0.0043215 -0.112902   0.315696 
H -0.744462  -1.30315    1.10137  -0.169206  -0.21161    0.0327525
H -0.393242  -1.33638    3.46809  -0.817451  -0.274788   0.76773  
36
Energy=-233.180569828 Properties=species:S:1:pos:R:3:forces:R:3
C  7.03422    0.416567   0.0806429   1.13523    -0.145951   -0.0347458
N  6.01395    0.397905   1.08187     1.59657    -1.10644     0.0208577
C  6.3512     0.801184   2.40167     0.481633    0.783688    0.479298 
C  4.683      0.382001   0.711346   -1.79956     0.477727   -0.0555965
C  3.94391   -0.796592   0.509794    1.39049    -0.0754912   0.558447 
C  2.60907   -0.792415   0.253406   -0.870693   -0.143634   -0.54646  
C  1.88979    0.389333   0.141502    0.460878    1.10799     0.232353 
C  0.465055   0.467333  -0.0680386  -0.381742   -0.0970112   0.116178 
C -0.332725  -0.549539  -0.458564    0.0479993  -0.230321   -0.24738  
C -1.76048   -0.566966  -0.732674    0.811638   -0.287141   -0.0718675
C -2.6005     0.495975  -0.413025   -0.369444   -0.190742   -0.200031 
C -3.95024    0.447361  -0.645863   -0.754696   -0.428783   -0.23869  
C -4.50822   -0.718144  -1.22111     0.270832    0.181982    0.6625   
N -5.93895   -0.861304  -1.33812     0.295668   -0.582722   -0.499428 
O -6.62981   -0.0112752 -0.833903   -0.260072    0.539108    0.286508 
O -6.38553   -1.83244   -1.93264     0.457715    0.275736    0.200048 
C -3.66617   -1.78268   -1.53167     0.186831   -0.172509   -0.237455 
C -2.29672   -1.71587   -1.33812    -0.923926    0.967304    0.135122 
C  2.61582    1.60795    0.300374   -0.149277   -1.62311     0.201871 
C  3.95       1.59325    0.620886    0.397547   -0.825203   -0.68934  
H  7.01543    1.33147   -0.491443   -0.00581181  0.713358   -0.404996 
H  6.82473   -0.386403  -0.607088    0.218885   -0.464906   -0.390761 
H  8.11557    0.333154   0.455873   -1.70356    -0.183458   -0.0726371
H  7.44229    0.86261    2.63825    -0.854871   -0.357413   -0.599453 
H  5.94516    1.77896    2.58067    -0.168893    1.01954     0.433803 
H  5.86633    0.149164   3.09875    -0.128041   -0.623131    0.643325 
H  4.42026   -1.75599    0.661924    0.241688    0.0579746  -0.190546 
H  2.08474   -1.72216    0.0756838   0.114537   -0.0469465   0.215173 
H  0.0688001  1.45179    0.180234   -0.174757   -0.238975   -0.299602 
H  0.101603  -1.52867   -0.66916     0.178463    0.347501    0.0595071
H -2.17652    1.3689     0.00906953  0.255848    0.598152    0.370615 
H -4.60341    1.27329   -0.36627     0.168301   -0.264605   -0.17106  
H -4.05864   -2.70088   -1.93249    -0.344256    0.00713473 -0.142997 
H -1.69579   -2.50586   -1.72303     0.406502   -0.355463    0.171475 
H  2.09373    2.51614    0.179027   -0.364075    0.842887   -0.0782342
H  4.51433    2.49849    0.597614    0.13642     0.523875    0.384199 
36
Energy=-231.519780948 Properties=species:S:1:pos:R:3:forces:R:3
C  5.79463   -3.86914   -0.14633    0.719954  -0.772537  -0.674167  
N  5.38486   -2.54813   -0.507986   0.302515   0.668322   0.450654  
C  5.97654   -1.89993   -1.62612    0.38663    0.439961  -0.474172  
C  4.1673    -2.05964   -0.0745302 -1.9583     0.766193   0.174477  
C  3.996     -1.3448     1.12365    1.34598   -0.823497  -0.557427  
C  2.8127    -0.778005   1.47874   -1.63841    0.639059   0.549964  
C  1.67834   -0.897502   0.687934   0.229546   2.13134   -4.15782   
C  0.4842     0.0954918  0.493563  -0.156819  -1.43609    2.59249   
C -0.0050381  1.19992   -0.109661   1.80445   -0.481313  -0.113129  
C -1.22357    1.96004    0.120552   0.182215  -0.487053  -0.335669  
C -2.06625    1.6798     1.19247   -0.239367   0.330604  -0.209084  
C -3.24771    2.34899    1.37873   -0.73052    0.84687   -0.207501  
C -3.62636    3.34857    0.452381   0.186611  -0.921071  -0.140691  
N -4.92849    3.96446    0.531746  -0.230582   0.0693331 -0.616132  
O -5.3073     4.33372    1.61536   -0.0253059 -0.0160252  0.58763   
O -5.58902    4.07759   -0.491424   0.711143  -0.137959   0.304202  
C -2.78507    3.62026   -0.62333    0.0567449  0.0848986 -0.107779  
C -1.57039    2.97577   -0.786138  -0.61661   -0.162313   1.12123   
C  1.80466   -1.65129   -0.517562   0.88814    0.393231   1.19913   
C  3.01782   -2.16675   -0.899045   0.329886  -0.839532   1.19349   
H  4.9497    -4.51908    0.0220714 -0.55521   -0.196739   0.00945721
H  6.32174   -3.79271    0.790652   0.611654  -0.324715   0.45346   
H  6.44193   -4.42967   -0.910446  -0.729298   1.18045    0.800205  
H  5.74189   -0.818537  -1.78653   -0.247818  -0.972911   0.519408  
H  7.0411    -1.96553   -1.50218    0.831402   0.123762   0.0634366 
H  5.7489    -2.45464   -2.51304   -0.279942  -0.157273  -1.19391   
H  4.85474   -1.14191    1.74966    0.0394313 -0.297923   0.047804  
H  2.71743   -0.261084   2.4246     0.160528   0.256544  -0.0670928 
H -0.0892374 -0.462177   1.23383   -1.48958    0.837032   0.152055  
H  0.590581   1.71192   -0.867806   0.278599  -0.326585   0.0988936 
H -1.7739     0.937101   1.88736    0.157587  -0.584435   0.45089   
H -3.91392    2.10297    2.20492    0.211005   0.161998  -0.221554  
H -3.05782    4.34455   -1.37086   -0.248081   0.227083   0.0639871 
H -0.913984   3.32588   -1.54766    0.311149  -0.193891  -0.436313  
H  0.943415  -1.78643   -1.11096   -0.663334  -0.0410036 -0.649765  
H  3.07486   -2.84442   -1.72122    0.064007   0.016182  -0.67067   
36
Energy=-231.177801564 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83061   1.06976   -0.710644    0.510604  -0.168122   -0.938683 
N  6.16623  -0.0167012 -0.0609728   0.789636  -0.346062   -0.845529 
C  6.78707  -0.697339   1.02113     0.620394  -0.289924    0.0813701
C  4.79955  -0.163072  -0.201409   -2.10976   -0.457877    0.257011 
C  4.19732  -0.920811  -1.22078     1.57816    0.0861854   0.565107 
C  2.85758  -1.14305   -1.27777    -2.49617   -0.163434   -0.0910831
C  1.98654  -0.60375   -0.341367   -0.622845   3.12524     3.18603  
C  0.52008  -0.514452   0.148229   -0.773443  -2.16045    -3.51329  
C -0.444947  0.422752   0.0326359   1.35326    1.20038    -0.0970091
C -1.91405   0.490313  -0.00292499  0.260509  -2.34182     0.27186  
C -2.69068   1.14647    0.947836    0.143067  -0.141416   -0.483449 
C -4.04957   0.980295   1.0124     -1.09073   -0.494909   -0.50926  
C -4.68166   0.112324   0.0916647   1.031     -0.00610449  0.7774   
N -6.08256  -0.205078   0.22561    -0.550597  -0.418649    0.664765 
O -6.84378   0.268113  -0.581047   -0.0233533  0.174413   -0.403609 
O -6.43567  -0.925875   1.14851     0.634011   0.476464   -0.447505 
C -3.90057  -0.548908  -0.852475   -0.282975   0.25102    -0.284908 
C -2.53406  -0.346076  -0.946392   -0.793295   0.725587    0.795275 
C  2.55862   0.205167   0.68613     1.44642   -0.818958   -1.21891  
C  3.91784   0.372714   0.77231     0.613439   0.260544   -1.0425   
H  7.61835   1.47259   -0.0926868   0.305711   0.082511    0.380841 
H  6.10836   1.85763   -0.849304   -0.214485   0.406373   -0.417881 
H  7.34137   0.831964  -1.71047    -0.800904  -0.0167113   0.927346 
H  7.0411   -1.77468    0.862931   -0.427652   0.539775   -0.205385 
H  7.71228  -0.193479   1.22864     0.6743     0.153503    0.15084  
H  6.19054  -0.592466   1.90391    -0.522887  -0.292909    0.756433 
H  4.82044  -1.43864   -1.93777     0.0860028  0.261853   -0.0856579
H  2.43266  -1.70826   -2.09687     0.0715593 -0.146501   -0.046553 
H  0.28925  -1.57664    0.227624   -0.985273   0.0726131   0.438374 
H -0.16945   1.47361   -0.0745777   0.887398  -0.0178613  -0.202399 
H -2.21375   1.80143    1.62864     0.365039   0.395216    0.616926 
H -4.64517   1.47632    1.77803     0.192894  -0.111239   -0.270888 
H -4.33925  -1.24789   -1.54296    -0.314619  -0.00932649 -0.073316 
H -2.01855  -0.772746  -1.77438     0.486662  -0.348117   -0.0353098
H  1.90797   0.655948   1.38296    -0.273227   0.462015    0.680364 
H  4.32527   1.08817    1.45098     0.232158   0.0766925   0.663183 
36
Energy=-232.826359644 Properties=species:S:1:pos:R:3:forces:R:3
C  1.06861    5.96414   0.00891299  0.486009    0.996969   -0.256126 
N  0.735006   4.84377  -0.814078   -0.68998     0.126797    0.219572 
C  0.496495   5.02582  -2.20332    -0.351653    0.319219   -0.499377 
C  1.03318    3.56314  -0.389781    0.7207     -1.99762     0.0660228
C  0.147871   2.76157   0.351628   -0.377485    1.49108    -0.464841 
C  0.415781   1.46635   0.664948    0.153986   -0.869633    0.436979 
C  1.60676    0.856302  0.296405   -0.556413   -0.350562   -1.89438  
C  1.7517    -0.613653  0.291737    1.10935     0.391894    0.974943 
C  0.896015  -1.65397   0.199298   -0.37395     0.833375    0.122068 
C  1.11885   -3.06815   0.453219   -0.381003    0.60682    -0.153177 
C  2.3884    -3.62913   0.558999   -0.192776   -0.369454    0.131673 
C  2.5717    -4.97111   0.768412   -0.308758   -0.86947     0.110335 
C  1.43965   -5.81258   0.873513    0.323434    0.37252    -0.57102  
N  1.5982    -7.24488   0.941196   -0.768533    0.0920125   0.123927 
O  2.72132   -7.68357   0.956351    0.635728   -0.115488    0.0129695
O  0.596637  -7.94615   0.97359     0.245125    0.535093   -0.0224284
C  0.171505  -5.24926   0.758682   -0.269049    0.124479    0.142172 
C -0.0142316 -3.88721   0.592337    1.14197    -0.647007    0.216573 
C  2.54769    1.65259  -0.423284   -1.32163    -0.503457    0.831324 
C  2.24305    2.93946  -0.789556   -0.472129    0.424558    1.16946  
H  1.70695    5.68121   0.831806    0.256631   -0.35961     0.232525 
H  0.148394   6.32634   0.437434   -0.392664    0.727149    0.276834 
H  1.624      6.82806  -0.503178   -0.800102   -1.17829     0.228687 
H -0.380835   4.49292  -2.64663     0.576932    0.0375827   0.701598 
H  0.327828   6.07437  -2.36162    -0.255579    0.600419   -0.128781 
H  1.38226    4.78394  -2.75382     0.607422   -0.450228   -0.863753 
H -0.83271    3.1436    0.60265     0.11067     0.272981    0.147533 
H -0.281413   0.894235  1.26289    -0.128889   -0.00190256 -0.158825 
H  2.80929   -0.751858  0.515822   -0.00415431 -0.860133   -0.107546 
H -0.149823  -1.47404  -0.056708    0.205848    0.337958    0.152355 
H  3.23168   -2.99368   0.488351    0.613883    0.420711   -0.140562 
H  3.56963   -5.40501   0.82163    -0.34028     0.0921893   0.0539246
H -0.712181  -5.86223   0.792484    0.0341093  -0.339685    0.138349 
H -1.00597   -3.50457   0.650689   -0.351361    0.334642   -0.296158 
H  3.47452    1.21798  -0.676733    0.820983   -0.342165   -0.354148 
H  2.99944    3.57095  -1.1989      0.293603    0.116258   -0.578701 
36
Energy=-233.125439768 Properties=species:S:1:pos:R:3:forces:R:3
C  0.649119   -1.35961    -5.65778  -0.235678  -0.238705   -1.13097   
N  1.74345    -1.18827    -4.75398  -0.18225   -1.16651    -1.2689    
C  3.05223    -1.06517    -5.29269   0.527678   0.552371   -0.690812  
C  1.5119     -0.754444   -3.4628    0.189359   1.0225      1.57307   
C  1.28038    -1.61967    -2.3794    0.401346  -0.568506   -1.35106   
C  1.16412    -1.17926    -1.09875  -0.440806   0.176431    0.855643  
C  1.23546     0.169768   -0.78022   0.379123   0.747507   -0.729924  
C  1.20879     0.681002    0.568497  0.0804633  0.145514    0.302711  
C  0.915174   -0.0189023   1.68515  -0.0650582 -0.143731   -0.092651  
C  0.820057    0.43498     3.06335  -0.377836  -0.496708   -0.609115  
C  1.4196      1.60087     3.53123  -0.233116  -0.0475553   0.314484  
C  1.32875     1.98525     4.84362  -0.216398  -0.172751    0.885487  
C  0.611335    1.17161     5.75135   0.871231   0.116037   -0.403656  
N  0.625417    1.46116     7.16456   0.398002   0.611343   -0.284942  
O -0.179451    0.895838    7.86218  -0.42312   -0.428015    0.247797  
O  1.44067     2.26837     7.58852  -0.224365  -0.27117    -0.468261  
C  0.0201622   0.00176072  5.28157  -0.296142  -0.136399   -0.0782699 
C  0.0738814  -0.362959    3.94687   0.448765   1.13552     0.630857  
C  1.42971     1.08186    -1.86083   0.0172955 -1.49546     0.689955  
C  1.60859     0.624085   -3.14202  -0.821898  -0.824123   -0.0601719 
H  0.00075187 -0.496965   -5.66941  -0.402313   0.635282    0.00507374
H  0.0615626  -2.18729    -5.29536  -0.473144  -0.57422    -0.180392  
H  0.92137    -1.5307     -6.75944   0.0875958  0.033929    1.74359   
H  3.16321    -1.28375    -6.38361  -0.51675   -0.0598589   0.97086   
H  3.39532    -0.0581408  -5.14732   0.553624   0.942082   -0.0970453 
H  3.7178     -1.68684    -4.72994   0.614251  -0.675473    0.211535  
H  1.29423    -2.68943    -2.54035  -0.209997   0.00330124 -0.234538  
H  0.956902   -1.87742    -0.298399  0.185516  -0.106187   -0.129575  
H  1.49118     1.73312     0.601984 -0.247407  -0.147045    0.336172  
H  0.666054   -1.07909     1.61012  -0.0319549  0.307411   -0.233798  
H  1.94772     2.21037     2.84601   0.455462   0.405243   -0.465313  
H  1.82515     2.88478     5.20608  -0.229396  -0.264969   -0.0699836 
H -0.49896    -0.663466    5.94923  -0.104648   0.128284    0.33242   
H -0.513113   -1.19212     3.62861   0.0624998 -0.479423   -0.288926  
H  1.44637     2.11349    -1.64265   0.0441604  0.923224    0.0902086 
H  1.61037     1.31084    -3.95861   0.415905   0.410842   -0.321563  
36
Energy=-232.547494125 Properties=species:S:1:pos:R:3:forces:R:3
C  5.4858    1.88       3.63357    0.545562   -0.808799   0.0027921
N  4.75125   2.35786    2.50391   -0.400169   -0.492032   0.361127 
C  5.22877   3.47524    1.76638    0.263445    0.431852  -0.64803  
C  3.86009   1.51625    1.86636   -1.15179    -1.14077   -1.41419  
C  2.4978    1.42552    2.20088    0.957471    1.01198    0.717883 
C  1.61503   0.674217   1.49109   -0.599485   -0.66981   -0.248992 
C  2.01293  -0.0841296  0.398843   0.367435    1.1098    -0.707934 
C  1.04043  -0.673818  -0.513253  -0.377208   -1.13085   -0.272129 
C -0.292842 -0.492085  -0.624398   0.331445    0.820435   1.36366  
C -1.41254  -1.11202   -1.33986    1.22306    -0.395154  -1.54852  
C -2.09322  -2.21605   -0.834452   0.0308447   0.320626  -0.293198 
C -2.99108  -2.92202   -1.59197   -0.597173   -0.158211  -1.02387  
C -3.22898  -2.52278   -2.92788    0.634887   -0.233231   0.578494 
N -4.04845  -3.33251   -3.79621   -0.43295     0.618811  -0.450768 
O -4.01243  -4.52849   -3.64654    0.0897533  -0.453779   0.31682  
O -4.73382  -2.77619   -4.64282    0.542574    0.0419268  0.473259 
C -2.53997  -1.42318   -3.43273   -0.357951    0.285031  -0.0393451
C -1.66697  -0.683031  -2.65338   -0.820298   -0.896887   0.56763  
C  3.39759  -0.0480757  0.0541665 -1.52038     0.330796   0.729155 
C  4.26994   0.761522   0.737206  -0.365301   -0.286819   1.21502  
H  4.84526   1.74163    4.49103   -0.481205   -0.0506015  0.336117 
H  6.19542   2.64816    3.8943     0.428546    0.0479995  0.154242 
H  6.02834   0.875825   3.51377   -0.457137    1.09528   -0.308055 
H  5.04732   3.49603    0.663263   0.0703847  -0.545754   0.842512 
H  4.75738   4.35187    2.16922   -0.445922    0.897752   0.120128 
H  6.27519   3.58735    1.96276    0.892918    0.131959  -0.271518 
H  2.10057   2.05127    2.989      0.218556   -0.0937637  0.231262 
H  0.580356  0.609795   1.80132    0.00668373  0.189759  -0.0188068
H  1.57597  -1.41215   -1.10981   -0.607167   -0.132313  -0.339423 
H -0.785864  0.279202  -0.0296416  0.555721    0.253744   0.426458 
H -1.91795  -2.50509    0.168378   0.228946   -0.285171   0.717721 
H -3.49779  -3.80166   -1.19646    0.102224    0.309031  -0.133205 
H -2.66354  -1.11392   -4.45589   -0.276819   -0.119482  -0.190222 
H -1.28001   0.22366   -3.05529    0.569726    0.218706  -0.0690756
H  3.72516  -0.649141  -0.748046   0.37039    -0.454674  -0.752683 
H  5.32009   0.67658    0.568571   0.46038     0.232611  -0.424314 
36
Energy=-232.126214838 Properties=species:S:1:pos:R:3:forces:R:3
C  4.05626   3.88618    3.16087     0.226069    0.13852    1.13448    
N  4.54402   2.95295    2.19392    -0.067088    0.137608   0.348939   
C  5.89644   2.52149    2.26534     0.503736   -0.550917  -0.000169672
C  3.6571    2.15522    1.49682    -1.01893    -1.7218    -0.925307   
C  3.0908    2.51423    0.261347    1.38202     0.711471   0.825093   
C  2.30728   1.67056   -0.461056   -1.49769    -1.27864   -0.845436   
C  1.98717   0.399389  -0.00491817 -0.0133056  -1.12532    2.69741    
C  1.13456  -0.747036  -0.426408   -1.13896     0.892966  -2.66228    
C -0.208096 -0.742803  -0.568717    0.152395    1.05876    0.918091   
C -1.24027  -1.55211   -1.22989     1.5384     -0.977493  -0.891505   
C -2.03415  -2.47283   -0.551883   -0.00705529  0.21732   -0.376577   
C -2.82252  -3.37631   -1.21562    -0.458167   -0.400067  -0.941077   
C -2.82555  -3.3791    -2.63006     0.507598   -0.106382   0.643292   
N -3.52289  -4.41238   -3.35618    -0.0741535   0.47268   -0.659966   
O -3.79669  -5.42626   -2.76359    -0.106828   -0.361409   0.440383   
O -3.79853  -4.2197    -4.53213     0.322524    0.198103   0.560895   
C -2.02371  -2.46238   -3.30489    -0.27978     0.310082  -0.163038   
C -1.26214  -1.52018   -2.63438    -0.89767    -0.736499   0.585864   
C  2.51195   0.0150644  1.26562     0.446984    1.40929   -1.08014    
C  3.35275   0.84893    1.95896    -0.427158    1.09337   -0.0380271  
H  3.0028    3.75127    3.35242    -0.449966   -0.228623  -0.0685755  
H  4.17331   4.87015    2.73692     0.16218     0.803473   0.194665   
H  4.54499   3.85076    4.19863    -0.246015   -0.141159  -1.39645    
H  6.09637   1.42491    2.35344    -0.503702    0.559253   0.135743   
H  6.39327   2.85095    1.37228     0.547014    0.0702236 -0.785523   
H  6.36872   3.0411     3.07348     0.346476    0.0753823  0.641282   
H  3.36196   3.45727   -0.194349   -0.101222    0.136485   0.232776   
H  1.86778   1.99851   -1.39391     0.0974899   0.0496254 -0.0896325  
H  1.7673   -1.48201   -0.923666   -0.434435   -0.324749   0.164593   
H -0.802518  0.0295663 -0.0769892   0.604829    0.551537   0.229145   
H -2.03475  -2.46055    0.506311    0.100249   -0.0769729  0.800048   
H -3.41876  -4.11155   -0.676284    0.131176    0.25219   -0.208548   
H -1.96809  -2.46051   -4.37945    -0.248803   -0.182716  -0.187992   
H -0.781946 -0.762225  -3.20734     0.582316    0.196227  -0.0240166  
H  2.24649  -0.931861   1.6464     -0.14119    -0.781119   0.428477   
H  3.62455   0.616954   2.96433     0.460666   -0.340693   0.363084   
36
Energy=-231.656005225 Properties=species:S:1:pos:R:3:forces:R:3
C  3.26633   -2.78644  -4.88654  -0.990648   -0.585714  -0.212229  
N  3.34102   -1.57036  -4.13847   0.374054   -0.560414  -0.212781  
C  3.71023   -0.367626 -4.79962  -0.397447    0.649645  -0.166287  
C  2.65409   -1.46336  -2.94447  -1.24646     0.689358   1.6682    
C  3.2078    -1.79036  -1.6945    0.685414   -0.257657  -1.53034   
C  2.55477   -1.57459  -0.522091 -0.805421    0.0763549  1.30686   
C  1.27367   -1.04175  -0.486114  0.454512    3.74494   -0.931425  
C  0.670414  -0.215439  0.661456 -0.756001   -1.83689    0.857795  
C  0.802976   0.910221  1.39515   1.7766      0.400572  -1.40443   
C  0.198352   1.52352   2.58922  -1.80025    -1.95313   -0.619095  
C  0.906143   1.97113   3.70112  -0.225599   -0.0240489 -0.441868  
C  0.278606   2.30129   4.87396  -1.00517     0.313293   0.518967  
C -1.12775    2.17778   4.9609    0.841668   -0.453529  -0.104882  
N -1.80195    2.36544   6.22243   0.382733    0.778535   0.241776  
O -2.73444    1.64391   6.47523  -0.383636   -0.361427  -0.147652  
O -1.40558    3.24752   6.97131   0.151583   -0.411332  -0.535794  
C -1.83156    1.72161   3.84946  -0.251736    0.146385  -0.0799931 
C -1.20229    1.4313    2.65068   0.397888    0.684706   1.28789   
C  0.663553  -0.73478  -1.73947   1.18986    -0.545871   0.879821  
C  1.35364   -0.897218 -2.91437   0.427956   -1.42605    0.139306  
H  3.84882   -3.5693   -4.42554   0.318438   -0.353254   0.412296  
H  3.71119   -2.59117  -5.84861  -0.0951866  -0.141514  -0.438692  
H  2.22465   -3.24694  -5.02761   0.890353    0.862515   0.0961979 
H  2.90365    0.368216 -5.04081   0.115254   -0.576185   0.0562836 
H  4.41895    0.149302 -4.18038   0.41905     0.519354   0.508119  
H  4.23769   -0.631581 -5.69307   0.134253    0.01066   -0.678658  
H  4.23244   -2.13329  -1.63969  -0.0549608  -0.246371  -0.181529  
H  3.00661   -1.86847   0.416207  0.189645    0.211897   0.00577784
H -0.0644095 -0.982492  0.905354 -0.787984    0.551561   1.1765    
H  1.53134    1.6674    1.09874   0.633964   -0.476774  -0.562804  
H  1.95722    2.07      3.62777   0.834291   -0.0662779 -0.00682056
H  0.843991   2.62373   5.74765  -0.213063   -0.0377718 -0.287801  
H -2.89687    1.57582   3.88979  -0.199129    0.146954   0.278731  
H -1.81004    1.22149   1.80217  -0.00609312 -0.414948  -0.390682  
H -0.324657  -0.366633 -1.73347  -0.816891    0.469894  -0.0713698 
H  0.846697  -0.802197 -3.84842  -0.181832    0.472527  -0.429387  
36
Energy=-231.426423295 Properties=species:S:1:pos:R:3:forces:R:3
C  6.40955  -0.854888  -2.37293     0.879032  -0.564076  -0.386054  
N  5.84782  -1.30896   -1.13921    -0.341685  -0.743322  -0.41717   
C  6.68263  -1.49858   -0.00443261  0.320701  -0.0639716  0.684026  
C  4.49373  -1.16524   -0.905234   -1.91437    0.422956   0.744272  
C  3.53718  -2.1397    -1.23898     1.61628   -0.0335002  0.0246817 
C  2.2252   -2.02774   -0.901743   -2.40852    0.378217   0.554162  
C  1.7358   -0.91767   -0.227468    0.689995   4.58482    1.59393   
C  0.518983 -0.246219   0.484403   -1.4565    -3.76876   -2.15594   
C -0.270432  0.822595   0.244711    1.36332   -1.0184    -0.734296  
C -1.66522   1.02756    0.613002    0.586363   0.735271   1.36214   
C -2.72519   0.167682   0.339651    0.364844   0.227973   0.217643  
C -4.00952   0.458114   0.719804   -0.801794   0.734921   0.54171   
C -4.26811   1.66901    1.40356     0.374048  -0.170821  -0.85586   
N -5.62355   2.07618    1.68315     0.047353   0.654511   0.00579143
O -6.41021   1.21972    2.00206    -0.233473  -0.550435   0.0293248 
O -5.91575   3.25926    1.57862     0.560165  -0.517586   0.0366359 
C -3.20673   2.53064    1.66773     0.0497217  0.231303   0.0646084 
C -1.9029    2.21608    1.32364    -1.33371   -0.737326  -0.139252  
C  2.67174   0.111394   0.0925817   1.08853   -1.57734   -0.934969  
C  4.00493  -0.0380217 -0.195972    0.295309  -0.374407  -1.0721    
H  6.81637   0.140433  -2.28068     0.322148   0.738163   0.123898  
H  5.60947  -0.799982  -3.09299    -0.153485  -0.187547  -0.368477  
H  7.27204  -1.48069   -2.79901    -1.22007    0.309693   0.740311  
H  6.20446  -1.50408    1.00628    -0.0629163  0.25795   -1.08121   
H  7.1648   -2.45118   -0.11851     0.446213  -0.870417   0.130764  
H  7.46475  -0.767996  -0.0303225   0.648567   0.756976   0.366036  
H  3.85893  -3.06796   -1.6921      0.0800183  0.160711  -0.23822   
H  1.51728  -2.78812   -1.2044      0.0425732 -0.176721   0.0307674 
H  0.15365  -1.13061    1.00614    -0.964063   0.507566   0.624015  
H  0.12664   1.67627   -0.307793    0.0837325 -0.259131  -0.0432831 
H -2.52474  -0.740967  -0.164433    0.167911  -0.647613  -0.44532   
H -4.83665  -0.207918   0.476451    0.248124   0.200469   0.15266   
H -3.36962   3.47899    2.14928    -0.323827   0.0564379  0.194939  
H -1.12349   2.85007    1.67567     0.449774   0.247365  -0.184206  
H  2.31059   0.980021   0.569221    0.0499064  0.763802   0.359546  
H  4.67085   0.788155  -0.0843765   0.439772   0.292272   0.474493  
36
Energy=-231.759553184 Properties=species:S:1:pos:R:3:forces:R:3
C -1.27963   -3.47805    4.21758  -0.670155   -0.60574   -0.347696  
N -0.0577219 -3.18258    3.53673  -0.387109    0.130291   0.651287  
C  0.934945  -4.19608    3.45579   0.00323058 -0.627305  -0.583877  
C -0.0136792 -2.14356    2.62708   0.238988    1.11233   -1.90178   
C  0.334503  -0.824615   2.96637  -0.273021   -1.30467    1.07595   
C  0.479001   0.159096   2.03956   0.00277648  1.16209   -1.04109   
C  0.258453  -0.0710197  0.688697  3.01333    -2.28236   -1.33165   
C  0.922087   0.674583  -0.484354 -1.75271     1.47249    0.530311  
C  2.0929     0.958854  -1.09376   0.0452088  -1.04161    1.84553   
C  2.50226    1.94183   -2.0895   -0.789724   -0.527728  -0.627617  
C  1.96638    3.22653   -2.08288   0.220494   -0.196586  -0.322041  
C  2.23832    4.12947   -3.07742   0.577497    0.332199  -1.14028   
C  3.082      3.74429   -4.14536  -1.04338    -0.461121   0.65287   
N  3.26711    4.61127   -5.28346  -0.534061    0.385989  -0.664383  
O  4.33185    5.16557   -5.39811   0.426498   -0.0110628  0.114499  
O  2.34158    4.75287   -6.07043   0.354967   -0.335814   0.783009  
C  3.60934    2.45566   -4.15307   0.272576    0.152407   0.00982417
C  3.37089    1.55889   -3.12531  -0.359999    1.2097     0.359616  
C -0.136146  -1.38987    0.311474  0.388186    1.0468     1.09854   
C -0.218681  -2.39182    1.24544  -0.900767    0.642835   0.958297  
H -1.88922   -2.59645    4.34358  -0.00102914  0.472713  -0.104847  
H -1.01374   -3.8179     5.20521  -0.106572   -0.456957   0.444952  
H -1.97651   -4.24183    3.71953   0.973857    0.529628   0.328089  
H  0.649663  -5.15794    2.96217  -0.19445     0.449019   0.286302  
H  1.77699   -3.81223    2.91121   0.408813    0.250353  -0.404992  
H  1.28934   -4.38981    4.44726   0.158521   -0.497275   0.77047   
H  0.600564  -0.59069    3.98861  -0.280051   -0.0877885  0.113484  
H  0.719704   1.16804    2.34783   0.276836   -0.0546811  0.0683315 
H -0.0150946  1.14406   -0.782851  0.369181    0.869786  -1.22246   
H  3.00405    0.443702  -0.783715 -0.275321   -0.370068   0.357042  
H  1.34285    3.51233   -1.277    -0.524383    0.16532    0.54601   
H  1.79158    5.12315   -3.07802   0.197083   -0.282465   0.0342864 
H  4.22189    2.11255   -4.96845   0.149212    0.189221  -0.199796  
H  3.91305    0.642696  -3.12207  -0.12317    -0.580083   0.0317571 
H -0.346872  -1.5731    -0.705458 -0.0553633  -0.2722    -0.900425  
H -0.648722  -3.33223    0.982483  0.194011   -0.577646  -0.267508  
36
Energy=-232.879627517 Properties=species:S:1:pos:R:3:forces:R:3
C  6.25897   2.51025    0.815259   -0.56419   -0.94206    -0.664781 
N  5.68734   1.34197    1.49317     3.11768    1.50785    -0.317206 
C  6.24752   1.01463    2.77929     0.467532   0.234364   -0.51638  
C  4.48501   0.871183   1.06405    -1.33641   -0.548318   -0.625565 
C  3.32043   1.64066    1.16699    -0.92386   -0.877456   -0.333898 
C  2.07513   1.19427    0.719772    1.12498   -0.201238   -0.412204 
C  1.96353  -0.0144326  0.00445716  1.27972    0.105492    0.689924 
C  0.764483 -0.61137   -0.47945    -0.847948  -0.184715   -0.108654 
C -0.423701  0.0284428 -0.507145    0.286878  -1.1088      0.348225 
C -1.70037  -0.551478  -0.788117   -0.500913  -0.580363   -0.394192 
C -1.95883  -1.95731   -0.722783    0.748678   0.505529    0.839307 
C -3.15717  -2.44807   -1.12336    -1.10326    0.367115   -1.01244  
C -4.13568  -1.56945   -1.65988     0.310783  -0.34463     0.712272 
N -5.33722  -2.07199   -2.19012    -1.69629    0.210833   -0.89286  
O -5.40497  -3.24894   -2.48517     0.42079   -0.522624    0.229675 
O -6.29331  -1.31582   -2.41848     1.21763   -0.120578    0.54677  
C -3.95965  -0.197512  -1.59631     0.788627  -0.16641     0.18806  
C -2.75059   0.306752  -1.18583     0.866466   0.12592     0.0692562
C  3.15761  -0.75192   -0.107401    0.785572  -0.0637793  -0.236146 
C  4.39608  -0.365565   0.39329    -1.0534     0.774067    0.34135  
H  6.56918   2.19059   -0.193504    0.478068  -0.00266402  0.231041 
H  7.06124   3.02562    1.33063    -0.0780953 -0.378208    0.175813 
H  5.46454   3.17857    0.611965   -0.831849   1.24669    -0.0336212
H  6.2482   -0.0357297  2.80284     0.160057  -1.647       0.535838 
H  7.3002    1.35768    2.9901     -1.27077   -0.00749379 -0.573992 
H  5.5354    1.38231    3.47523    -0.204962   0.42313     1.47497  
H  3.30791   2.56777    1.68403     0.335808   0.618475    0.295219 
H  1.26004   1.85775    0.881522   -0.605787   0.113122    0.0513871
H  0.793172 -1.64624   -0.814349    0.229208   0.213966    0.0472563
H -0.429566  1.02611   -0.191658   -0.153855   1.32696     0.163454 
H -1.28938  -2.67915   -0.217989   -0.0748166  0.821232   -0.562382 
H -3.35163  -3.50525   -1.12898    -0.152257  -0.124088    0.0563034
H -4.71659   0.465433  -1.90237    -0.840783   0.461619   -0.387307 
H -2.54226   1.38688   -1.23983    -0.231449  -0.649841    0.14312  
H  3.14626  -1.63411   -0.722963   -0.137107  -0.342159    0.0124918
H  5.29392  -0.939448   0.268977   -0.0104695 -0.243937   -0.0801013
36
Energy=-231.676256448 Properties=species:S:1:pos:R:3:forces:R:3
C  1.86549   1.60522   -5.52592   2.02945   -0.203347  -0.253309  
N  2.76543   1.19421   -4.44026  -0.481035   0.479859  -1.01995   
C  4.1749    1.4933    -4.49066  -0.530495   0.379988   0.550603  
C  2.15812   0.891621  -3.26085  -1.14734   -0.5467     1.81922   
C  1.43984   1.85353   -2.54131  -0.234101  -0.803569   0.824599  
C  0.790215  1.57099   -1.33791   0.185246  -0.984667  -0.515591  
C  0.710743  0.247277  -0.861923  2.90546    0.737509  -0.240909  
C  0.430842 -0.178393   0.513369 -1.98455   -0.128895   1.40967   
C  1.05016  -0.0963494  1.70987  -0.183151   0.945533  -0.528474  
C  0.688579 -0.345477   3.12569  -1.1449    -1.8208    -0.826814  
C  1.50312  -1.21518    3.91789   0.621293   1.45212   -0.631733  
C  0.981291 -1.83169    5.00644  -1.57709   -0.489952   0.705216  
C -0.391144 -1.65548    5.32685   0.914127   0.145324  -0.571366  
N -1.01183  -2.3893     6.35419   0.0658415 -2.12283    1.82496   
O -1.52198  -1.78047    7.27394  -0.294365   0.622522  -0.306988  
O -0.954269 -3.62784    6.38202   0.297579   1.38054   -0.837678  
C -1.15306  -0.710042   4.66136   0.786371   0.0256279 -0.0750541 
C -0.628896 -0.0772694  3.56161   0.638022   0.181302  -1.10632   
C  1.41916  -0.702073  -1.62291  -0.094698  -0.38671   -0.691086  
C  2.1359   -0.434928  -2.78425  -0.756044   1.13968    0.431061  
H  2.48362   1.53824   -6.43666  -0.194199   0.510009   0.113625  
H  1.37028   2.56672   -5.45427   0.0940939  0.307556   0.207462  
H  1.15406   0.836091  -5.67221  -1.03973   -0.722385   0.222213  
H  4.22138   2.20361   -5.26338   0.758169   1.08707   -1.07225   
H  4.67341   1.94509   -3.58642  -0.849627  -0.685113  -0.554805  
H  4.62659   0.589283  -4.81528   1.19525   -0.751277   0.00531301
H  1.43682   2.87629   -2.82591   0.0692972  0.550158  -0.510351  
H  0.303855  2.39287   -0.870241 -0.277527   0.24971    0.607975  
H -0.558571 -0.630092   0.482353 -0.25546   -0.300244   0.526229  
H  1.99612   0.350783   1.72158   1.65495    0.593311  -0.425931  
H  2.59806  -1.31073    3.79137  -0.880935   0.0282759 -0.516079  
H  1.56283  -2.52708    5.58413   0.0561377 -0.0653127  0.13284   
H -2.14232  -0.502336   4.9518   -0.959146   0.0428403  0.381357  
H -1.25189   0.588009   2.94332   0.387432  -0.383894   0.43929   
H  1.31355  -1.73874   -1.35558   0.189664  -0.234865   0.370405  
H  2.64488  -1.18657   -3.35598   0.0360135 -0.22838    0.112649  
36
Energy=-231.416437221 Properties=species:S:1:pos:R:3:forces:R:3
C  0.00339962  2.21153   -5.21229  -0.439447  -1.41251    0.949912 
N -0.704938    2.12168   -3.92926   0.924876   1.23446   -0.268639 
C -2.06409     2.59073   -3.82319   0.45785   -0.106184   0.511942 
C -0.146311    1.34949   -2.95815   1.0963    -0.977038   1.34713  
C -0.0545944  -0.0406051 -3.09292   0.55908   -0.103353   1.13562  
C  0.528876   -0.859147  -2.12361   0.648863   0.728309   0.415223 
C  1.18857    -0.294662  -1.01399  -1.94929    2.27648    1.88473  
C  1.54218    -0.739541   0.375718  1.04058   -2.4056    -1.95348  
C  1.5108     -0.305569   1.65345  -0.210266  -2.08883   -2.87111  
C  2.19598    -1.09165    2.66951   0.291334   0.64159    1.20728  
C  2.2245     -2.48345    3.00043  -0.121144   0.769088  -1.97628  
C  2.84423    -2.90134    4.1312    0.379073   0.715262   1.66206  
C  3.41739    -1.94854    5.01491  -0.496146  -0.496333  -0.78512  
N  3.93279    -2.32203    6.26957   0.454496  -1.94796    1.65283  
O  5.02294    -1.89902    6.60044   0.103475   0.716182  -0.231837 
O  3.34197    -3.14787    6.98161  -0.0750387  0.898015  -1.27232  
C  3.52616    -0.619511   4.64195  -0.318328  -0.338752  -0.430277 
C  2.90609    -0.190359   3.4948   -0.561241  -0.138559  -0.131555 
C  1.10347     1.10763   -0.921414 -0.161897   1.43943   -1.07228  
C  0.464828    1.94055   -1.83364   0.097434  -1.24404   -0.26801  
H  0.792808    1.44159   -5.21985   0.066634   0.606975   0.266836 
H  0.388839    3.17572   -5.52311  -0.0249643  0.256006   0.445519 
H -0.684955    1.84398   -5.92655  -0.863853  -0.0510659 -1.40094  
H -2.58103     1.93958   -4.46551  -1.62179   -0.772495  -0.974914 
H -2.58649     2.56527   -2.82483   1.23209    0.0870185 -0.82218  
H -2.02789     3.55873   -4.25714  -0.616269   1.18953   -0.0798516
H -0.516373   -0.554922  -3.8987   -0.264502  -0.0444875 -0.683366 
H  0.510791   -1.90272   -2.32698   0.0260719 -0.679369   0.269381 
H  2.08814    -1.65637    0.162896  0.169579  -0.585459   0.860182 
H  0.971995    0.57171    1.84044  -0.332181   1.00602    0.788048 
H  1.89744    -3.283      2.3092   -0.227866   0.912263   0.336475 
H  2.83261    -3.93611    4.42204   0.0694809 -0.122681   0.049252 
H  4.03295     0.0776115  5.24471   0.513607   0.533671   0.756209 
H  2.87427     0.880027   3.23739   0.194208  -0.694229   0.198651 
H  1.66826     1.59409   -0.145742 -0.0777059  0.0649736  0.296756 
H  0.43963     3.00959   -1.74754   0.0368856  0.13367    0.18812  
36
Energy=-232.018495407 Properties=species:S:1:pos:R:3:forces:R:3
C -0.778533  -0.612014  -5.1416    1.25162    1.23141    0.648462
N  0.570901  -1.00857   -4.71823  -1.37426   -0.362717  -1.35854 
C  1.56681   -1.32409   -5.71094  -0.768782   0.854637   0.15133 
C  0.910047  -0.754852  -3.42517   0.364241   0.432022   2.12572 
C  1.05881    0.554101  -2.95247   0.616096  -0.498819   1.02581 
C  1.38803    0.848658  -1.62776  -0.515824  -1.02963    0.346846
C  1.44591   -0.174567  -0.660932 -0.124428  -1.13077   -2.0939  
C  1.69141   -0.228878   0.759628  0.0741447  1.98764    1.14603 
C  0.930925   0.431656   1.65811   1.931     -2.97016   -0.45708 
C  1.38327    0.459598   3.05763  -0.647906   1.22281    0.880187
C  1.48814   -0.486946   4.12556   0.418481  -0.39489   -2.12516 
C  1.72029   -0.0614779  5.39143  -0.231458   1.52489    0.979823
C  1.80417    1.32994    5.66384  -0.0712645 -0.99503   -0.346739
N  1.8855     1.81598    6.98162   0.462682  -0.641929   2.36176 
O  2.47665    2.85762    7.18751  -0.0812927  0.457413  -0.521158
O  1.45698    1.14385    7.93172   0.0173628  0.18049   -1.48449 
C  1.84995    2.24794    4.62825  -0.104358  -0.564436  -0.236088
C  1.6217     1.82322    3.3429   -0.321917  -0.377629  -0.105847
C  1.26359   -1.47756   -1.16211  -0.383807  -0.454612  -0.670328
C  1.00818   -1.80461   -2.48936   0.158801   1.3632     0.108284
H -1.09789    0.225152  -4.49881  -0.25602   -0.537975   0.13874 
H -1.54994   -1.36983   -5.21579   0.231919  -0.402659   0.27706 
H -0.634335  -0.142292  -6.07843  -0.227022   0.307332  -1.44417 
H  1.0792    -2.03676   -6.30938  -0.241012  -1.15349   -1.29764 
H  1.9135    -0.493748  -6.38963  -0.171894  -0.274868   0.83706 
H  2.35633   -1.79227   -5.17792   0.986302  -0.163992   0.138148
H  1.02628    1.39045   -3.60555  -0.186501   0.338287  -0.634666
H  1.503      1.88045   -1.39771   0.192809   0.493007   0.485288
H  2.63832   -0.642437   1.10059  -0.216802  -0.207536  -0.200647
H  0.0190346  0.812835   1.31452  -0.984798   0.812146   0.143088
H  1.54229   -1.58093    3.9697   -0.471571   0.826127  -0.307859
H  1.75206   -0.75303    6.21375   0.071582  -0.0421168  0.134988
H  2.00768    3.27146    4.81171   0.114089   0.969825   0.413152
H  1.53293    2.5466     2.51717   0.193453  -0.409639   0.583046
H  1.20547   -2.2841    -0.452586  0.251703  -0.185914   0.221661
H  0.848584  -2.80746   -2.83537   0.044633  -0.20241    0.137822
36
Energy=-232.24259636 Properties=species:S:1:pos:R:3:forces:R:3
C  5.4012    3.56898    1.37335   -0.273283  -1.41488    -0.200088 
N  4.56061   2.79614    2.29388    2.39899    1.10637     0.649712 
C  4.53721   3.2205     3.67078    0.450812  -0.88519    -0.338704 
C  3.6344    1.94933    1.7681    -0.918441  -1.20183    -0.915475 
C  2.55506   2.42437    1.01425   -0.622408  -1.09169    -0.0222272
C  1.59806   1.58104    0.445954   1.08183   -0.415609    0.0874927
C  1.76145   0.182294   0.489598   1.10026    0.847533    1.24351  
C  0.919458 -0.840949  -0.0382884 -1.78242   -0.715078   -1.21892  
C  0.112458 -0.632225  -1.09994    0.0881188 -0.388475   -0.833524 
C -0.831607 -1.43885   -1.90745   -0.435724  -0.973694    1.81909  
C -2.18108  -0.98952   -2.06389    1.27219    0.925548   -0.584109 
C -3.16205  -1.87458   -2.36666   -0.296572  -1.6984      0.0986994
C -2.8562   -3.25743   -2.47381    0.14879    1.21864    -0.334454 
N -3.88638  -4.19667   -2.65883   -1.10737   -2.19628    -1.00255  
O -4.76882  -4.29255   -1.82879    0.0525391  0.725146    0.297417 
O -3.8541   -4.97107   -3.62698    0.634781   1.13978     0.755045 
C -1.54062  -3.68926   -2.46937   -0.203347   0.695155   -0.114551 
C -0.541295 -2.79707   -2.16945    0.572041   0.92735     0.628038 
C  2.8722   -0.264044   1.2307     0.706623   0.0445154   0.243313 
C  3.79903   0.552873   1.86901   -1.05228    0.646559   -0.598696 
H  5.99248   2.85413    0.777186   0.377252   0.161567    0.366899 
H  6.03198   4.33148    1.81557   -0.115979  -0.282832    0.29912  
H  4.75927   3.99788    0.650126  -0.725333   1.01461    -0.856278 
H  3.53043   3.11673    3.95262   -1.40525   -0.00952622  0.934344 
H  5.15842   2.65804    4.42445   -0.113622   0.384006   -0.896632 
H  4.78084   4.25162    3.60686    0.407568   0.910801    0.735692 
H  2.35379   3.4625     0.920328   0.193309   0.727559    0.0264961
H  0.808675  2.06349   -0.0783243 -0.621137  -0.0502289  -0.272181 
H  0.846306 -1.79679    0.476441   0.312825   0.16671    -0.0255733
H  0.204708  0.288399  -1.58865    0.182933   1.71373    -0.313327 
H -2.46936   0.0779129 -2.10272    0.574469  -0.668171    0.514893 
H -4.18868  -1.56417   -2.43845   -0.141534   0.0150169  -0.0751375
H -1.2956   -4.69718   -2.64316    0.0501598 -1.02288    -0.155926 
H  0.498392 -3.13691   -2.04076   -0.659416   0.194456   -0.149258 
H  3.09415  -1.31659    1.21666   -0.147047  -0.311822    0.151506 
H  4.65044   0.181226   2.40555    0.0156818 -0.238473    0.0563411
36
Energy=-231.734299919 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78742   0.179032  -1.36892     0.487745   2.32852   -0.953611  
N  5.81698   1.21643   -0.989994   -0.01619   -0.993203   0.297321  
C  6.02497   2.6127    -1.28301    -0.46162   -0.393946   0.095202  
C  4.58123   0.740832  -0.676737   -1.9059    -0.842681   0.660063  
C  3.78222   0.0993794 -1.63018    -0.897152  -0.14763    0.756833  
C  2.51794  -0.415813  -1.33659     0.674707   0.221487   0.917491  
C  2.04513  -0.437282  -0.00952923  0.789122   2.46958   -0.926216  
C  0.657672 -0.623814   0.386589   -0.692099  -1.31223   -0.0204906 
C -0.505946 -0.041787   0.0272172   2.24493   -3.17436   -0.0418653 
C -1.76337  -0.65865    0.490595   -1.14483    1.37936    0.452394  
C -2.55291  -1.79607    0.129577    2.22634    0.105541  -0.00403211
C -3.82076  -1.91897    0.593029   -1.23364    1.03301    0.685413  
C -4.38248  -0.888565   1.39305     0.656408  -0.650103  -0.0249865 
N -5.73144  -0.937279   1.78718    -1.83594    0.772235   0.708241  
O -6.45372  -1.78721    1.3047      0.218857  -0.512297  -0.283139  
O -6.19842  -0.0881     2.56106     1.17261   -0.597153  -0.628987  
C -3.59081   0.142756   1.86938     0.334321  -0.280666  -0.392182  
C -2.30378   0.269932   1.40896     0.0273824 -0.131579  -0.4543    
C  2.88421   0.189854   0.931149    0.613707  -0.23203    0.397772  
C  4.11398   0.776362   0.652845   -0.62867   -0.660246  -1.10956   
H  7.45786   0.686289  -2.08252    -0.107772  -0.509987  -0.382414  
H  6.4438   -0.772645  -1.75762    -0.526283   0.321359  -0.00422267
H  7.41408   0.0280599 -0.530124    0.608896  -0.630942   1.19377   
H  6.31754   2.58935   -2.2918      0.583908   0.774802  -1.7411    
H  5.16267   3.33349   -1.19822     0.696009  -1.28443    0.373397  
H  6.85794   2.87684   -0.680481    0.692423   1.07444    0.603791  
H  4.05792   0.0608528 -2.65465     0.531289   0.0133294 -0.563858  
H  1.99519  -0.853078  -2.15285    -0.633173  -0.222677  -0.234047  
H  0.614706 -1.46354    1.07721    -0.38996   -0.0417141  0.181027  
H -0.44553   0.757047  -0.645919   -0.523857   0.958426  -0.69583   
H -2.14589  -2.68129   -0.394596    0.0245542  1.004     -0.00143554
H -4.44584  -2.74017    0.292394   -0.0985544 -0.117601   0.0599641 
H -3.97082   0.858825   2.53943    -0.606155   0.611678   0.624263  
H -1.69274   1.14612    1.67714    -0.431556  -0.601413  -0.0150858 
H  2.6141    0.118591   1.97003    -0.342711   0.20983    0.245345  
H  4.74214   1.2246     1.3981     -0.10714    0.0592889  0.22508   
36
Energy=-231.232471089 Properties=species:S:1:pos:R:3:forces:R:3
C  2.34389    4.88851  -2.69569   -1.75897   -0.442393   0.644041 
N  2.11057    4.63747  -1.26748    0.998844   1.09954   -1.09575  
C  2.08899    5.73651  -0.335175  -0.600823  -0.375624  -0.832996 
C  1.6152     3.41644  -0.9282    -0.645137  -2.01809    0.388895 
C  0.32043    3.02725  -1.29019    0.159725  -1.11671    0.743532 
C -0.211038   1.77534  -0.973523   0.780491  -0.689186   0.286532 
C  0.599148   0.781636 -0.389358   2.65852    0.309958   2.11848  
C  0.53193   -0.522326  0.352736  -3.04541   -0.787983  -2.00901  
C  1.39955   -1.50252   0.681924  -0.416781   1.47723   -0.760427 
C  1.21715   -2.90116   0.955992  -1.5824    -1.13041    0.398296 
C  0.464369  -3.70101   0.0389375  0.993002   0.986768  -0.310714 
C  0.0986536 -4.96165   0.37713   -0.264273  -1.22591    1.54107  
C  0.417072  -5.46691   1.66578    0.152824   1.07988   -0.79056  
N -0.0577427 -6.71305   2.11345   -2.08649   -2.32501    0.355653 
O  0.611833  -7.69992   1.87978    0.564615   0.28311   -0.0415637
O -1.1709    -6.82701   2.6482     1.37643    1.06727   -0.57368  
C  1.2648    -4.76567   2.50653   -0.337442   0.264425  -0.707679 
C  1.64418   -3.49061   2.16756    0.0563838  1.3775    -0.664522 
C  1.90502    1.19461  -0.0631987  1.29988    1.53171   -0.775588 
C  2.43604    2.45784  -0.299982  -1.16908   -0.0952505 -0.424172 
H  1.67882    4.21935  -3.2666     0.588535  -0.174029   0.0272242
H  3.3587     4.85469  -3.07499    0.250735  -0.266719   0.420948 
H  1.91853    5.84124  -2.8702    -0.0962254  1.39672   -0.542314 
H  2.74369    6.42478  -0.784013   0.911643   1.33777   -0.172896 
H  1.1102     6.26693  -0.15937    0.447546  -0.782434  -0.103771 
H  2.53033    5.35772   0.552733   0.029185   0.0227186  1.14775  
H -0.361248   3.7058   -1.73955   -0.176229   0.584128  -0.395939 
H -1.21676    1.60927  -1.27631   -0.619515  -0.399133   0.0255477
H -0.530639  -0.755865  0.371137  -0.211327  -0.728289   0.394916 
H  2.41643   -1.25617   0.669029   1.56458    0.257961   0.0232427
H  0.278909  -3.41372  -1.01325    0.0308598  0.354897   0.983615 
H -0.509477  -5.55907  -0.27765   -0.0254424 -0.142443  -0.099553 
H  1.58465   -5.17141   3.42261    0.187112  -0.479175   0.882362 
H  2.21769   -2.86687   2.87115   -0.261489  -0.45984   -0.441579 
H  2.59118    0.448951  0.298014   0.0792781  0.298508   0.201393 
H  3.44509    2.73371  -0.0620495  0.166851  -0.091462   0.15923  
36
Energy=-231.453043146 Properties=species:S:1:pos:R:3:forces:R:3
C  6.50521   0.546579  -2.36759   -0.352816     0.287238   1.11341  
N  5.44308   1.433     -1.88013    1.87423      0.646861  -1.12033  
C  5.49053   2.81934   -2.27116   -0.0661399   -0.89108   -0.536884 
C  4.29363   0.862808  -1.42732   -1.65269     -1.14756    0.52794  
C  3.4623    0.122237  -2.27549   -0.779456    -0.207984   0.945322 
C  2.28614  -0.490527  -1.83827    0.472904     0.0363013  0.996207 
C  1.95528  -0.507728  -0.468837   0.201891     3.22966    0.0112092
C  0.63614  -0.683493   0.181147  -0.63324     -1.99888   -0.214115 
C -0.414904  0.0645136  0.578263  -0.00386848  -1.33334   -2.2196   
C -1.75307  -0.519253   0.94948    1.12507      0.411209   1.64104  
C -3.10249  -0.13803    0.664576   1.65246     -0.0420031 -1.41483  
C -4.10227  -0.492808   1.50832   -0.177514    -0.80957    1.63742  
C -3.79969  -1.19648    2.70439    0.0312588    0.451684  -1.30732  
N -4.8054   -1.43516    3.65845   -2.17048     -1.53696    1.10995  
O -4.6719   -1.0278     4.79559    0.619435     0.367779  -0.227392 
O -5.7819   -2.13845    3.35861    1.12246      0.927988  -0.486474 
C -2.5274   -1.69709    2.9233    -0.222787     0.418894  -0.368713 
C -1.51112  -1.34683    2.06942    0.000445851  0.251336  -0.492858 
C  2.82628   0.221634   0.362801   1.00532      0.132275   0.186923 
C  3.96341   0.902925  -0.0573882 -0.445086    -0.767102  -1.03114  
H  7.13287   0.287798  -1.49863    0.354897     0.366243  -0.209947 
H  7.10454   0.914461  -3.19239   -0.156722     0.295848   0.0695676
H  6.06487  -0.381731  -2.61944   -0.49111     -1.03673   -0.71685  
H  6.48646   3.0818    -2.06367    1.40148      0.951259   0.140427 
H  5.29374   3.06955   -3.35233   -0.257976    -0.420682   0.740986 
H  4.84516   3.32362   -1.59599   -0.698059     0.778114   0.186596 
H  3.63421   0.0729004 -3.32194    0.438767     0.0371789 -0.605853 
H  1.72416  -0.999125  -2.5841    -0.648357    -0.259175  -0.179824 
H  0.589883 -1.75719    0.35133   -0.78226     -0.344467   0.0292744
H -0.35701   1.09335    0.3965    -0.205966     1.37157   -0.208828 
H -3.42131   0.31079   -0.295082   0.716585     0.0747306  0.717254 
H -5.11419  -0.17293    1.33752   -0.137703    -0.0495027 -0.0541249
H -2.31356  -2.30054    3.75771    0.0439521   -0.517452   0.921639 
H -0.469284 -1.63088    2.286     -0.805014     0.0498548 -0.0646135
H  2.67126   0.162637   1.42572   -0.31104      0.218798   0.247759 
H  4.62157   1.42918    0.606525  -0.0628726    0.0576565  0.236773 
36
Energy=-232.170713916 Properties=species:S:1:pos:R:3:forces:R:3
C  5.85077  -0.5726      -3.26159   -1.1397     0.338581   0.992982  
N  4.66792  -1.42582     -3.09917    1.19385    0.411317  -2.2157    
C  4.76696  -2.80238     -3.51412   -0.563496   0.776344  -0.44857   
C  3.64674  -0.965783    -2.32653   -1.42544    0.880239   0.789557  
C  3.80033  -0.7802      -0.947802  -1.14388    0.209789   0.266266  
C  2.77855  -0.292808    -0.130231   0.227259   0.158824  -1.20274   
C  1.57433   0.174688    -0.692723   0.850985  -1.46098   -0.548272  
C  0.42976   0.589344     0.0510306 -1.12131    1.02762    1.01404   
C  0.302865  0.520184     1.39305    0.0663553  1.10221    0.946523  
C -0.652853  1.06797      2.39797   -1.20574   -0.903281  -1.74855   
C -1.07025   0.284769     3.52038    1.6929     0.40892   -0.247683  
C -2.26085   0.533632     4.11859   -1.44046    0.961452  -0.238433  
C -3.1178    1.53751      3.59403    1.31801   -0.637787   0.318794  
N -4.41296   1.70243      4.11718   -2.20521    1.36157    1.67205   
O -5.3728    1.27203      3.50864    0.54376   -0.353276  -0.405931  
O -4.57681   2.36037      5.1556     0.94508   -0.820509  -0.982952  
C -2.6709    2.39742      2.60505    0.263791  -0.554539   0.337803  
C -1.46325   2.15502      1.99888    0.878577  -0.616892  -0.43383   
C  1.46129   0.000830711 -2.08528    0.164184   0.287038  -0.649444  
C  2.43395  -0.549825    -2.91262    0.241434   0.0495777  1.40132   
H  5.58722   0.448679    -2.9398    -0.122565  -0.205016  -0.59164   
H  6.33668  -0.568591    -4.23047   -0.412325  -0.1626    -0.194745  
H  6.5295   -0.883322    -2.51201    1.47867   -0.450682   0.69076   
H  4.42987  -3.34159     -2.6778    -0.4665    -1.34175    1.01676   
H  4.16976  -3.15145     -4.40394    0.565703   0.718702   0.459601  
H  5.81319  -2.94246     -3.62551    0.782169  -0.694911  -0.54694   
H  4.67486  -1.09688     -0.435999   0.750592  -0.180008   0.00854203
H  3.0072   -0.22528      0.906062  -0.170517   0.0897679  0.585295  
H -0.397183  1.01012     -0.517341   0.109385  -0.0781077 -0.0668388 
H  1.11254   0.122676     1.92345    1.24599   -0.9487     0.540525  
H -0.410821 -0.432598     4.04437   -0.307607   0.278056  -0.934994  
H -2.61379  -0.0761638    4.93042   -0.0311216 -0.0244688  0.152541  
H -3.25964   3.20405      2.27511   -0.712012   0.716055  -0.249782  
H -1.13873   2.74931      1.13025   -0.214557  -0.293082   0.635509  
H  0.602778  0.425066    -2.57547   -0.407243  -0.0804823 -0.0226092 
H  2.32685  -0.645284    -3.97578   -0.228998   0.0310201 -0.0992081 
36
Energy=-231.683385738 Properties=species:S:1:pos:R:3:forces:R:3
C  0.800763   0.861492   -5.75676  -0.296911  -0.521239    1.4665   
N  0.445861   1.58691    -4.5313    1.42889    0.818266   -0.890389 
C -0.413194   2.7412     -4.6215    0.406941  -0.195382    0.553312 
C  0.704661   0.988484   -3.33703   0.62898   -1.02995     1.62401  
C  0.0290479 -0.171025   -2.93951   0.605546   0.0210333   0.941935 
C  0.283931  -0.81945    -1.7293    0.94286    0.593389   -0.114637 
C  1.35108   -0.405983   -0.907516 -1.7642     2.5907     -0.140198 
C  1.53767   -0.649528    0.534283  0.572669  -2.11135     1.20054  
C  1.06      -0.17102     1.70252  -0.644222  -0.335074   -0.87871  
C  1.1479    -0.541287    3.13278   2.16588   -0.620901   -0.458976 
C  1.64854    0.415735    4.07134  -1.33892    0.349304   -0.753545 
C  2.17409    0.00184144  5.25025   0.489866  -1.28117     0.725951 
C  2.27701   -1.38727     5.52786  -0.548495   0.562146   -0.0980152
N  2.92347   -1.84606     6.68934   1.10277   -1.29566     1.11209  
O  3.42036   -1.03208     7.44259  -0.112671   0.618426    0.0321104
O  3.04852   -3.05964     6.9122   -0.63785    1.02853    -0.792723 
C  1.66958   -2.3168      4.70066  -0.182512   0.682795   -0.334592 
C  1.12987   -1.9039      3.50783  -0.096549   0.555119   -1.08638  
C  2.02993    0.745876   -1.34867   0.496868   0.301925   -0.658235 
C  1.74844    1.45418    -2.51179  -0.701292  -1.21993     0.130117 
H  1.4113    -0.0128176  -5.47596   0.229026   0.639521   -0.0338535
H  1.26243    1.42434    -6.55982   0.115333   0.381788    0.293099 
H -0.099514   0.417333   -6.09039  -1.22564   -0.466324   -1.11687  
H -1.33624    2.31988    -4.89405  -2.00381    0.00877987 -0.500466 
H -0.589307   3.37819    -3.70853   0.829072  -0.90744    -0.782592 
H -0.0157766  3.28158    -5.44411   0.0764538  1.16573    -0.578378 
H -0.785955  -0.56098    -3.49695  -0.377327  -0.101862   -0.641793 
H -0.316171  -1.6735     -1.52629  -0.240837  -0.443981    0.503835 
H  2.25635   -1.46551     0.574353  0.24038   -0.272664    0.666864 
H  0.36184    0.606156    1.6436   -0.971213   1.46363    -0.498914 
H  1.5011     1.50742     3.96883   0.284763  -0.836126   -0.537401 
H  2.6006     0.701919    5.94555   0.0243475  0.0348343   0.169657 
H  1.65637   -3.33969     4.94486   0.139796  -0.946077    0.389476 
H  0.74901   -2.63531     2.77778   0.176093   0.446012    0.505287 
H  2.90966    1.04737    -0.807867  0.0319326  0.208753    0.422227 
H  2.30202    2.31501    -2.8334    0.153975   0.114455    0.159639 
36
Energy=-233.917560023 Properties=species:S:1:pos:R:3:forces:R:3
C  1.45248   -5.65167   0.385549 -0.206944   -0.256915   -0.0739097
N  2.34116   -4.7677   -0.328152 -0.436154    0.422078    0.506261 
C  3.65257   -5.23071  -0.628844  0.727274   -0.00496539 -0.0491644
C  2.07827   -3.41914  -0.34113  -0.529689    0.443128    0.493347 
C  1.25517   -2.82126   0.637282  0.00362699  0.464461   -0.179116 
C  0.98211   -1.46557   0.659758  0.587617   -0.300585   -0.549758 
C  1.49675   -0.603631 -0.317586  0.320706   -0.416268   -0.584011 
C  1.30542    0.815951 -0.392657 -0.435696    0.215559    0.12096  
C  0.49795    1.56247   0.388131  0.03435    -0.299992   -0.0515053
C  0.287694   2.98838   0.307995 -0.159746   -0.767305    0.329907 
C  0.745504   3.77755  -0.731835  0.595109    0.517304   -0.998182 
C  0.515756   5.14321  -0.767465 -0.233868   -0.586272    0.197544 
C -0.22535    5.70864   0.270995  0.35192     0.334017   -0.724027 
N -0.500465   7.11804   0.238802  1.08343    -0.277937   -0.242578 
O  0.120923   7.80991  -0.559548 -0.522749   -0.354032    0.302204 
O -1.2726     7.52805   1.06738  -0.614992    0.606998    0.312976 
C -0.675272   4.93681   1.33218  -0.360485    0.420726    0.176867 
C -0.44432    3.5908    1.33299  -0.0595776  -0.185352    0.777683 
C  2.26995   -1.21074  -1.33405  -0.217046    0.0272316   0.810647 
C  2.56777   -2.54734  -1.3222    0.259492   -0.235334   -0.207642 
H  1.22626   -6.49369  -0.283897  0.0229779  -0.00665237  0.226829 
H  0.527014  -5.10089   0.569711  0.0569199  -0.412472   -0.0519048
H  1.81552   -6.06824   1.35618   0.100497    0.432662   -0.59766  
H  3.72348   -5.6999   -1.60902  -0.0407006  -0.02845    -0.240497 
H  4.36621   -4.39937  -0.574101 -0.111547   -0.112754   -0.161571 
H  3.98219   -5.96559   0.104167 -0.0789196  -0.138793    0.157562 
H  0.838314  -3.41024   1.42961  -0.0100122  -0.107102    0.233045 
H  0.43031   -1.06304   1.47253  -0.408845    0.160763    0.441338 
H  1.82497    1.31116  -1.19296   0.274293    0.00945679 -0.152834 
H -0.0636761  1.0452    1.15261  -0.0193559   0.132268    0.168381 
H  1.30921    3.32124  -1.55141  -0.245145    0.207842    0.33948  
H  0.851971   5.74607  -1.59486   0.0186908   0.0680133   0.0609967
H -1.21838    5.43538   2.12603   0.0275146  -0.125419   -0.0461072
H -0.772684   2.99867   2.19129   0.0581435   0.138777   -0.398843 
H  2.68346   -0.611572 -2.11543   0.085506    0.303739   -0.296761 
H  3.19324   -2.9068   -2.12105   0.0834077  -0.288424   -0.0499562
36
Energy=-232.858758368 Properties=species:S:1:pos:R:3:forces:R:3
C  1.96745     5.63948   0.82816    0.282479    0.762133    0.461612 
N  1.27907     4.6775    1.65432    0.142547   -0.641983   -0.897847 
C  0.945588    5.00117   2.99925    0.155074    0.475316    0.56317  
C  1.32        3.35708   1.27657    0.452775   -0.747182   -0.620007 
C  2.33136     2.86802   0.422034  -0.377915   -0.334732    0.217877 
C  2.40812     1.54265   0.0341403 -0.847723   -0.632842    0.459513 
C  1.45651     0.604958  0.45621   -1.42933     1.0213      0.632126 
C  1.19331    -0.802459  0.192851   1.16231    -1.22643    -1.7485   
C  1.01617    -1.35265  -1.02569   -0.587432    1.55063     0.897745 
C  0.863725   -2.74543  -1.39529    0.571816   -0.536707    0.10388  
C -0.201093   -3.57615  -1.0958    -0.69921     0.122039    0.454976 
C -0.19321    -4.92116  -1.42744    0.446005    0.0407602  -0.546671 
C  0.918373   -5.4201   -2.10772   -0.2379      0.368296    0.311352 
N  0.976335   -6.8077   -2.47681   -1.15778    -0.403109   -0.707087 
O  0.486455   -7.11653  -3.557      0.590695    0.258434    0.727258 
O  1.40282    -7.57895  -1.65577    0.328081   -0.23813     0.074941 
C  2.004      -4.60706  -2.39866    0.00543881 -0.734389   -0.383272 
C  1.96166    -3.28207  -2.07052    0.550627    0.435032    0.110029 
C  0.407477    1.10614   1.26117    0.960797    0.346685   -0.088513 
C  0.365383    2.4116    1.67268   -0.146497    0.343521    0.271546 
H  2.25928     6.45699   1.50258    0.124486   -0.00572715 -0.411513 
H  1.25051     6.03167   0.102939   0.107055    0.0891519  -0.202361 
H  2.87884     5.30192   0.277809  -0.795562    0.164425    0.659115 
H  0.00215253  4.56466   3.32373    0.0446748  -0.105374   -0.128314 
H  1.74463     4.67988   3.67874   -0.038504   -0.141743    0.215867 
H  0.858496    6.0802    3.11801   -0.109217    0.077277   -0.107711 
H  3.10691     3.51888   0.0708054  0.163328   -0.00451645 -0.0594505
H  3.24292     1.21872  -0.5362     0.45882    -0.195711   -0.486333 
H  1.27596    -1.46637   1.0343    -0.0789726  -0.121653    0.33714  
H  0.876528   -0.675709 -1.85615    0.325887    0.175981   -0.225856 
H -1.07658    -3.17076  -0.579209   0.385056   -0.11037    -0.152568 
H -1.03829    -5.55506  -1.21516    0.0209448  -0.0252317   0.0566885
H  2.85266    -5.05637  -2.9003    -0.00371422  0.180479    0.0322131
H  2.83696    -2.65916  -2.2729    -0.417442   -0.131403    0.0287459
H -0.356707    0.445836  1.60839   -0.283272   -0.310139    0.0506833
H -0.454923    2.6868    2.31295   -0.0684208   0.235912    0.0995246
36
Energy=-233.043145634 Properties=species:S:1:pos:R:3:forces:R:3
C  4.25643   4.78335   0.866447   0.0635778   0.567173  -0.767966   
N  4.70079   3.49405   0.393061  -0.51763    -0.69518    1.08394    
C  5.98541   3.36009  -0.204212   0.660989    0.432544  -0.0724453  
C  3.76546   2.50923   0.185247  -0.965941   -0.0993037 -0.0393072  
C  2.4097    2.82155  -0.0527071  0.0823003  -0.447866   0.0280916  
C  1.44678   1.85473  -0.278579   0.480989   -0.829292   0.090199   
C  1.76676   0.490838 -0.258703   1.3787     -0.209076   0.746151   
C  0.981824 -0.720099 -0.381462  -2.08284    -0.0622724 -0.286369   
C -0.194066 -0.946833  0.238861  -0.65438     0.994836   1.75195    
C -1.20606  -2.00146   0.211661   1.72351    -0.185231  -1.83705    
C -2.17783  -2.39744   1.11304   -0.205949    0.471506   1.00357    
C -3.02301  -3.46392   0.853417   0.170214    0.426943  -0.566296   
C -2.88913  -4.12113  -0.370304  -0.37155     0.0448696  0.395964   
N -3.76281  -5.216    -0.688925  -0.452424    0.314952   1.09292    
O -4.89607  -5.18571  -0.223131   0.593246   -0.0127924 -0.373229   
O -3.28905  -6.12726  -1.31821    0.00481477 -0.429145  -0.581845   
C -1.90746  -3.75126  -1.27793   -0.230406   -0.496701  -0.445886   
C -1.09746  -2.68757  -0.99947    0.219581   -0.815871  -0.628961   
C  3.11184   0.174321  0.0416345 -0.293984    0.759994  -0.524063   
C  4.06458   1.14128   0.222201   0.357027    0.0459535 -0.000607314
H  3.48345   5.11019   0.15651    0.102718    0.55274    0.315115   
H  5.1131    5.45531   0.775083  -0.198418    0.0998672  0.158705   
H  3.84114   4.87775   1.89896    0.410263   -0.708834  -0.682141   
H  6.34914   2.33375  -0.219196  -0.223593    0.0568464 -0.0188567  
H  5.97366   3.75389  -1.22803    0.0444482  -0.118513  -0.20011    
H  6.71703   3.9527    0.3431     0.0971345   0.022198   0.167781   
H  2.08839   3.84273  -0.101641  -0.0941348   0.165501  -0.000131968
H  0.463197  2.1564   -0.540604  -0.661002    0.168916  -0.0440063  
H  1.32212  -1.45196  -1.09155    0.457367   -0.146477  -0.0523655  
H -0.498773 -0.234847  0.99229    0.230801    0.647396   0.173967   
H -2.28749  -1.86312   2.06181    0.119882   -0.186783  -0.30617    
H -3.79537  -3.74832   1.54886    0.03381    -0.0660101 -0.00587702 
H -1.82973  -4.31777  -2.19813    0.0268976   0.0869106  0.0333412  
H -0.30478  -2.42758  -1.706     -0.536136   -0.0479834  0.24698    
H  3.41998  -0.847396  0.0827598  0.024203   -0.415483   0.059316   
H  5.06714   0.797955  0.410874   0.20591     0.113667   0.0856794  
36
Energy=-232.3850887 Properties=species:S:1:pos:R:3:forces:R:3
C -1.0978    5.34208   0.728101  -0.0976882 -0.268374   0.72586   
N -1.29846   4.27208  -0.21938    0.730695   0.44821   -0.253997  
C -2.4238    4.34786  -1.0874    -0.162959   0.589691  -0.81      
C -0.681022  3.05994  -0.0260731  0.560029  -0.527219   0.739116  
C -0.252199  2.64939   1.25448   -0.0129419 -0.25567   -0.486608  
C  0.359969  1.43063   1.48439    0.134606  -1.06751   -0.927858  
C  0.612933  0.534717  0.437333   0.0120423  0.533927  -2.75077   
C  1.18387  -0.810098  0.159545   1.24895   -0.693928   2.64941   
C  2.41921  -1.15997  -0.253287  -0.767839   1.75048    0.7993    
C  3.13997  -2.40854  -0.0937856 -0.882119  -0.84348   -1.05233   
C  3.39953  -3.05479   1.10146   -0.24651    0.24895    0.891459  
C  3.98354  -4.31038   1.14045   -0.129283   0.0386585 -0.653077  
C  4.28138  -4.93068  -0.0735815  0.296194   0.630498   0.84469   
N  4.88612  -6.23344  -0.0335341  1.0062    -0.187344  -0.846361  
O  6.10613  -6.32839  -0.10224   -1.08844    0.237998   0.2702    
O  4.11127  -7.15564  -0.0356235 -0.140855  -0.544866   0.254761  
C  4.04694  -4.28994  -1.28137    0.432046  -0.875875  -0.11239   
C  3.45821  -3.0577   -1.28823    0.341952   0.480647  -0.484281  
C  0.240734  0.971244 -0.855158  -0.417097   0.811126   0.788778  
C -0.402281  2.16207  -1.06447   -0.348291   0.422575  -0.319538  
H -0.217839  5.07639   1.33093   -0.227301   0.414668  -0.228036  
H -1.97632   5.3275    1.37752   -0.0341729  0.486298   0.419013  
H -0.956165  6.3826    0.347672  -0.168113  -1.00368   -0.33793   
H -3.25968   3.71582  -0.791205  -0.142583  -0.0970302  0.273515  
H -2.76499   5.38809  -1.15772    0.027229  -0.223144   0.126742  
H -2.13742   4.05105  -2.09531   -0.0214394 -0.0631383 -0.200779  
H -0.42588   3.27073   2.11018   -0.0821144  0.0840117  0.202843  
H  0.577458  1.14181   2.48258    0.277814  -0.127101   0.646477  
H  0.555046 -1.5815    0.565959  -0.126788  -0.565855   0.231034  
H  3.02148  -0.389631 -0.712929   0.163476   0.298454   0.0155557 
H  3.14438  -2.56788   2.04777    0.0489741 -0.123587  -0.400284  
H  4.15695  -4.81838   2.07475    0.0684728  0.0392509  0.00986498
H  4.32748  -4.80684  -2.19124   -0.091102   0.135635  -0.00647314
H  3.31074  -2.54765  -2.24385   -0.11668   -0.200938   0.392153  
H  0.415256  0.340294 -1.69895    0.102915  -0.215551  -0.300773  
H -0.675874  2.38764  -2.08076   -0.147279   0.233214  -0.10929   
36
Energy=-232.861791035 Properties=species:S:1:pos:R:3:forces:R:3
C  2.71645    4.49185   3.39676   -0.013027  -0.00140015  0.386344  
N  2.9714     4.19147   2.00912   -0.345005  -0.193573   -0.252804  
C  3.14533    5.27675   1.10518    0.37162    0.792022   -0.0596123 
C  2.64051    2.95648   1.50592   -0.696584  -0.838987    0.445069  
C  1.68679    2.13435   2.14371    0.350578  -0.349818   -0.344751  
C  1.32217    0.892658  1.65564    0.423714   0.384462   -0.871402  
C  1.90753    0.366098  0.496729  -0.665569   1.69312    -0.618664  
C  1.38934   -0.775278 -0.253946  -0.0869282 -1.51065     0.50529   
C  0.192899  -1.16632  -0.738234   0.771334   1.43337     1.75115   
C -0.191685  -2.45763  -1.26673    0.275991   0.0109726  -0.919546  
C -0.0971446 -3.67071  -0.608604   0.351696  -0.256126    0.837495  
C -0.417891  -4.86585  -1.23139   -0.344943   0.438447   -0.391103  
C -0.874118  -4.81432  -2.54917    0.749481  -0.17324     0.794426  
N -1.21447   -6.05265  -3.19324    0.68196   -0.234495   -1.07669   
O -0.320304  -6.74408  -3.66712   -0.682053   0.56605     0.69866   
O -2.39509   -6.26676  -3.29879   -0.455618  -0.378384   -0.0034011 
C -0.956271  -3.60949  -3.23173   -0.463593  -0.730554   -0.462909  
C -0.645437  -2.44635  -2.58709    0.149154   0.546853   -0.29847   
C  2.90827    1.16126  -0.108126  -0.744292  -0.478622    0.491447  
C  3.23082    2.40686   0.360682   0.288705   0.295245    0.12046   
H  3.66493    4.37623   3.94021   -0.13812    0.162382    0.113028  
H  2.01882    3.7324    3.75775    0.257454   0.537831    0.409596  
H  2.29901    5.49925   3.63829    0.288798  -0.651805   -0.651252  
H  3.10527    4.98333   0.0572203 -0.167186  -0.154688    0.170572  
H  2.39145    6.05141   1.29222   -0.118003  -0.0246611  -0.129139  
H  4.11393    5.74612   1.27101    0.307413   0.171577    0.00185936
H  1.18061    2.47351   3.0253    -0.227686  -0.0850557   0.118686  
H  0.534496   0.36196   2.13001   -0.43872   -0.37814     0.323235  
H  2.19444   -1.48733  -0.274826   0.263608  -0.714173   -0.559603  
H -0.623831  -0.463322 -0.659716  -0.158344   0.216771   -0.161301  
H  0.243297  -3.69852   0.431112  -0.0777474  0.0865504  -0.40608   
H -0.367873  -5.80356  -0.702939   0.0712384 -0.00955751 -0.0174708 
H -1.28701   -3.63372  -4.26313    0.0319186  0.143387    0.0783657 
H -0.679988  -1.50708  -3.14537   -0.0490082 -0.305402    0.309004  
H  3.40178    0.813524 -0.989077   0.116618  -0.238842   -0.380244  
H  3.98043    2.94791  -0.190625   0.121146   0.229144    0.0497583 
36
Energy=-233.149209034 Properties=species:S:1:pos:R:3:forces:R:3
C -1.5373     3.87884  -3.23324  -0.29056      0.814095   0.364606 
N -2.09515    2.82513  -2.41951   0.950533    -0.966295  -0.755031 
C -3.48528    2.8409   -2.11617  -0.452065    -0.272282   0.262368 
C -1.23685    2.06007  -1.66726   0.82943     -0.0626739  0.372329 
C  0.0360924  2.53909  -1.28989  -0.177343    -0.31627    0.0798167
C  0.917494   1.79945  -0.522407 -0.432298    -0.943754   0.180639 
C  0.598017   0.504868 -0.092315 -1.42641     -0.654442  -1.14683  
C  1.32564   -0.51313   0.637203  2.28349      0.233958   0.691933 
C  2.6057    -0.867659  0.40333  -0.523736     1.73857   -0.213801 
C  3.55886   -1.63183   1.19163  -0.94986     -1.30761    0.130189 
C  4.24792   -1.22096   2.31857   0.127742     0.8615     0.452651 
C  5.02043   -2.09828   3.06197  -0.39811     -0.19516   -0.382757 
C  5.06435   -3.43346   2.65861   0.156886     0.503459   0.531559 
N  5.83335   -4.37179   3.42762   0.523499     0.935105   0.206324 
O  6.38945   -3.96216   4.44011  -0.458722    -0.391321  -0.518584 
O  5.94172   -5.48055   2.96964   0.0961731   -0.747883   0.134218 
C  4.39643   -3.85968   1.51998   0.287383    -0.621525   0.175601 
C  3.63238   -2.97422   0.814817  0.204708    -0.276377  -0.722427 
C -0.650827  -0.000301 -0.522213  0.208996     0.962481   0.181291 
C -1.53226    0.756983 -1.24674  -0.352974     0.0303425 -0.0995664
H -1.33121    4.70577  -2.53894   0.182967     0.443226  -0.40837  
H -2.32448    4.19601  -3.92136   0.163001     0.040076  -0.0627859
H -0.609598   3.68209  -3.82325  -0.809857    -0.460368   0.688091 
H -4.11311    3.01015  -2.98972   0.116006    -0.102411  -0.194098 
H -3.76936    1.89136  -1.64596   0.0193185    0.234916  -0.253554 
H -3.72058    3.62199  -1.3947   -0.0768058    0.361384   0.22576  
H  0.347541   3.5271   -1.56427   0.000880488  0.229592  -0.0954585
H  1.82199    2.24956  -0.196232  0.648861     0.224664   0.102986 
H  0.832424  -0.950896  1.48617  -0.241335    -0.0715757  0.194759 
H  3.07337   -0.467018 -0.484474  0.042228     0.276066  -0.258091 
H  4.1914    -0.175668  2.63771  -0.0411476   -0.373968  -0.169642 
H  5.53167   -1.77615   3.95412   0.0647526   -0.0416779 -0.0320033
H  4.49219   -4.90111   1.23713  -0.0908412    0.0928584 -0.0116727
H  3.13933   -3.31308  -0.100166  0.0248712    0.182757   0.419727 
H -0.951146  -0.98493  -0.237858 -0.0123382   -0.407684   0.100704 
H -2.47174    0.293977 -1.49491  -0.197321     0.0482317 -0.170879 
36
Energy=-233.041043938 Properties=species:S:1:pos:R:3:forces:R:3
C  1.16117    5.45357   2.16533    0.20594    0.32648    0.226623 
N  1.88437    4.24679   2.48381   -0.507664  -0.483408  -0.434167 
C  3.19477    4.34363   3.03027    0.508439   0.617757   0.356225 
C  1.50231    3.07197   1.8824    -0.601757  -0.434292  -0.917808 
C  0.752952   3.06831   0.686279  -0.0865403 -0.192797   0.416138 
C  0.364464   1.90371   0.0492933  0.622745  -0.666304   0.59511  
C  0.678433   0.645298  0.579206   2.29243    0.694756  -0.149103 
C  0.678773  -0.645114 -0.142481  -1.44574   -0.494024  -0.3406   
C  1.3728    -1.30144  -1.09458    0.258479   1.50322    1.3287   
C  1.10345   -2.60917  -1.64894   -0.272803   0.420514  -0.325167 
C  0.389468  -3.59955  -0.998569  -0.548092  -0.371522   0.787618 
C  0.093257  -4.80687  -1.60991    0.0343502  0.464013  -0.442069 
C  0.512539  -4.99232  -2.92792    0.258415  -0.244333   0.83831  
N  0.215577  -6.24756  -3.56143    0.85683   -0.0649658 -0.969057 
O  1.13938   -6.95195  -3.95207   -0.678531   0.612044   0.491305 
O -0.954513  -6.45621  -3.75686   -0.542082  -0.495322   0.119811 
C  1.24684   -4.01884  -3.58928   -0.0615035 -0.692405  -0.467868 
C  1.51235   -2.83361  -2.96492    0.727462   0.417562  -0.100707 
C  1.37469    0.647482  1.80999   -0.374381   0.166789  -0.858161 
C  1.79009    1.8065    2.40955   -0.0444095  0.281525   0.361622 
H  1.39583    6.17869   2.95746   -0.0997222 -0.0536237 -0.245793 
H  0.094149   5.22384   2.21491    0.0668714  0.107975  -0.0637868
H  1.37412    5.93505   1.18031    0.132369  -0.414678   0.483373 
H  3.70661    3.38555   3.10769   -0.204445   0.0549394 -0.23695  
H  3.80586    5.0322    2.43373    0.159073  -0.0927822 -0.101515 
H  3.1489     4.7658    4.0331    -0.0117293  0.0956112  0.308476 
H  0.488955   3.99041   0.208283  -0.0394604  0.256296  -0.0336817
H -0.119151   1.96716  -0.893676  -0.344633   0.0237742 -0.56582  
H -0.243808  -1.08189   0.194743  -0.453018  -1.03787   -0.0185228
H  2.26828   -0.825567 -1.46753    0.103821   0.101121  -0.191525 
H  0.0483642 -3.43667   0.0284662  0.196863  -0.0352419 -0.394389 
H -0.487128  -5.56202  -1.10596    0.0616533 -0.0485795  0.0129702
H  1.57281   -4.23065  -4.60053    0.0237614  0.136545   0.0825556
H  2.12175   -2.08826  -3.4828    -0.356315  -0.172563   0.195885 
H  1.6358    -0.278563  2.27347    0.0940262 -0.448227   0.0734674
H  2.34437    1.70076   3.32616    0.069301   0.162017   0.178503 
36
Energy=-232.714327491 Properties=species:S:1:pos:R:3:forces:R:3
C  6.10833   0.0084253  3.20912   -0.488764    0.359338    0.425921   
N  5.77176  -0.265838   1.83307    0.436413   -0.464159    0.122742   
C  6.76836  -0.0292075  0.844978   0.862338   -0.364852   -0.290348   
C  4.45553  -0.348622   1.44762   -0.969767    0.239223    0.508022   
C  3.42887   0.257661   2.20302    0.054132   -0.463497   -0.124079   
C  2.09667   0.203981   1.83515    0.108685   -0.390229   -1.02357    
C  1.68626  -0.486981   0.687495   1.60319     1.32774    -1.51696    
C  0.411185 -0.324232  -0.0483434 -1.42158    -0.315395    1.01255    
C -0.214976  0.536426  -0.876664   1.88555    -0.0799876   1.62777    
C -1.58968   0.502074  -1.32304    0.0579832  -0.370369   -0.645766   
C -2.68843   0.271061  -0.514947  -0.188764   -0.255291    0.853791   
C -3.97087   0.189877  -1.03249    0.146684    0.342428   -0.539064   
C -4.13486   0.379055  -2.40532    0.282052   -0.1502      0.391089   
N -5.44397   0.303331  -2.99328   -0.874092    0.946624    0.572038   
O -6.04524   1.35968   -3.15066    0.563484   -0.787676   -0.138503   
O -5.89786  -0.795607  -3.18605   -0.105467   -0.261062   -0.279011   
C -3.04303   0.591619  -3.23417   -0.690248    0.168556   -0.354066   
C -1.79221   0.679437  -2.69304    0.645804   -0.0834943  -0.344715   
C  2.70606  -1.14757   -0.0358562 -0.448723    0.589451    0.573837   
C  4.02634  -1.05234    0.315054   0.475976   -0.21447     0.102889   
H  5.5069   -0.665186   3.8359     0.206493    0.154093   -0.000819413
H  5.78191   1.03427    3.39579    0.268064    0.252342    0.613768   
H  7.17582  -0.0860817  3.52375   -0.807853   -0.116404   -0.846946   
H  6.51453   0.757231   0.13576   -0.132273    0.238437    0.0247384  
H  7.72101   0.216189   1.33043   -0.268304    0.0690699  -0.110436   
H  6.94319  -0.937135   0.269563   0.106275   -0.205092   -0.252952   
H  3.66336   0.820298   3.08444    0.0946017   0.075152    0.220544   
H  1.38329   0.755591   2.39544   -0.464028    0.310343    0.371316   
H -0.155193 -1.15578    0.330331  -1.02881    -0.512401   -0.305812   
H  0.345548  1.39968   -1.20534    0.129775    0.0901071  -0.263831   
H -2.55133   0.143296   0.563276   0.0176017   0.0255035  -0.430426   
H -4.82421   0.0371932 -0.392521  -0.00541598 -0.0645074  -0.0080825  
H -3.22747   0.700176  -4.29621    0.168727    0.0240577   0.0703984  
H -0.935974  0.811856  -3.35971   -0.272079    0.0474753   0.330471   
H  2.4594   -1.70112   -0.915222  -0.218347   -0.159771   -0.369137   
H  4.72981  -1.56225   -0.32032    0.270674   -0.00108514  0.0226451  
36
Energy=-232.888565677 Properties=species:S:1:pos:R:3:forces:R:3
C -1.63011  -3.22809   -3.78322  -0.535118    0.43354    -0.62371   
N -2.03445  -2.75665   -2.4801    1.06885    -0.550855    0.468733  
C -3.39654  -2.88404   -2.08875  -0.458411    0.0904526   0.429704  
C -1.20677  -1.89019   -1.80774   0.770779    0.568074   -0.144023  
C -0.268029 -1.08943   -2.49315  -0.0693676  -0.028722    0.436987  
C  0.569679 -0.198312  -1.8473   -0.137278    0.00331808  1.11576   
C  0.547383 -0.0586645 -0.453388 -0.810586   -1.45629     0.719047  
C  1.3044    0.694461   0.538523  1.97378     1.43167    -0.636698  
C  2.6392    0.634559   0.721949  0.630006   -1.78288    -0.398567  
C  3.60716   1.36985    1.5319   -1.95918     1.14798    -0.084587  
C  4.75667   0.980424   2.19566   0.447533   -0.97139    -0.0789868 
C  5.50259   1.87268    2.94838  -0.381354    0.312632   -0.368634  
C  5.07745   3.20089    2.99815   0.00878037 -0.220931    0.265172  
N  5.81074   4.15798    3.78061   0.683682    0.264977   -1.04337   
O  6.10091   5.22091    3.24381  -0.519078   -0.504288    0.471103  
O  6.18953   3.79535    4.86498   0.12105     0.0288334   0.598466  
C  3.91648   3.60551    2.35575   0.341634    0.710759    0.0705106 
C  3.20912   2.70579    1.61062  -0.461717    0.705775    0.346243  
C -0.348271 -0.905321   0.239863 -0.162482    0.354402   -0.935649  
C -1.20196  -1.75352   -0.413669 -0.32973    -0.239196    0.00812192
H -1.5053   -2.32591   -4.39869   0.0301716  -0.398373   -0.489193  
H -2.47273  -3.8001    -4.1789    0.215777   -0.0448752  -0.100697  
H -0.705115 -3.84616   -3.88233  -0.623479    0.505449    0.711696  
H -3.75041  -3.91386   -2.10109   0.127141   -0.186047    0.0715291 
H -3.53237  -2.46769   -1.08295   0.0445259  -0.228981   -0.250277  
H -4.04851  -2.31194   -2.74726  -0.20323     0.182737   -0.294437  
H -0.202149 -1.12488   -3.5622    0.038841   -0.0119027  -0.189079  
H  1.18991   0.440033  -2.42603   0.504228    0.31914    -0.349333  
H  0.760148  1.45473    1.06902  -0.367482    0.0375988   0.29056   
H  3.16842  -0.168645   0.229793 -0.145269   -0.411226   -0.496075  
H  5.09234  -0.0594157  2.13448  -0.173133    0.34325     0.0203961 
H  6.41176   1.56743    3.43959  -0.0485506   0.00202576  0.0770572 
H  3.61806   4.64223    2.45533  -0.0279656  -0.08271    -0.08264   
H  2.27726   3.02743    1.13808   0.487171   -0.136493    0.090436  
H -0.407381 -0.856671   1.30508   0.0751096   0.0359151   0.415244  
H -1.87025  -2.33032    0.202192 -0.155651   -0.223376   -0.0408098 
36
Energy=-233.443050456 Properties=species:S:1:pos:R:3:forces:R:3
C  3.61297    4.78329   2.05063     0.0137626   0.310139   0.857029 
N  2.28659    4.62428   1.50413     0.670008   -1.24201   -0.719066 
C  1.2613     5.53109   1.89374    -0.460739    0.538278  -0.474776 
C  1.95614    3.4084    0.95612     0.227977   -0.874626  -0.0402591
C  2.64249    2.22884   1.3164     -0.166551   -0.128079  -0.271494 
C  2.32556    0.988311  0.793314   -0.666669    0.704155  -0.160572 
C  1.30583    0.838012 -0.155649    0.0289474   0.727409   0.418977 
C  0.838492  -0.4258   -0.658987    0.148826   -1.06338   -0.498729 
C  1.07246   -1.67309  -0.202431   -0.213216    1.33393    1.03577  
C  0.594817  -2.96204  -0.670364    0.381152    0.208599  -1.1293   
C -0.714705  -3.40771  -0.682836   -0.904105    0.276092   0.287643 
C -1.07259   -4.60476  -1.28125     0.534198    0.200516  -0.0438167
C -0.0707834 -5.3479   -1.90692    -0.908116    0.0443553  0.309903 
N -0.430982  -6.57791  -2.5554     -0.250194   -0.241264   0.951293 
O -1.40468   -7.19399  -2.13763     0.494651    0.565543  -0.424225 
O  0.316138  -6.95431  -3.42199     0.174598   -0.417636  -0.644036 
C  1.25089   -4.92711  -1.88721     0.0313677  -0.608604  -0.456996 
C  1.57103   -3.73612  -1.30059     0.707471   -0.148252   0.418976 
C  0.659425   2.0275   -0.564185    0.445532   -0.748269   0.417038 
C  0.953762   3.24398  -0.00842169 -0.102796    0.343108   0.0446284
H  3.4954     4.66444   3.13708     0.559712    0.069375   0.174968 
H  3.92424    5.81103   1.8491      0.147928   -0.0128002  0.0198792
H  4.42481    4.09485   1.71235    -1.10803     0.50323   -0.125388 
H  1.44163    6.01731   2.85132     0.284348   -0.0537312  0.0211808
H  1.1444     6.29647   1.1166     -0.0212506   0.285898   0.145841 
H  0.301915   5.02106   1.96755    -0.0139861  -0.183237   0.0354452
H  3.42326    2.25762   2.0499      0.152883    0.0786177  0.203271 
H  2.81808    0.127068  1.17118     0.408157   -0.473711   0.142078 
H  0.319907  -0.324841 -1.59522    -0.49552    -0.0857957 -0.215702 
H  1.64455   -1.76449   0.709595    0.250181    0.0110147  0.185829 
H -1.49622   -2.80798  -0.20613     0.345508   -0.149941  -0.182034 
H -2.0991    -4.93108  -1.31057     0.0254747  -0.0815816  0.0292433
H  1.99073   -5.56047  -2.36179    -0.00812946  0.130109   0.0215672
H  2.6203    -3.43195  -1.26019    -0.435617    0.0311824 -0.0895976
H -0.120307   1.98427  -1.29267    -0.294201   -0.127755  -0.333408 
H  0.381107   4.08418  -0.361576    0.0164378   0.279124   0.0888432
36
Energy=-233.202520999 Properties=species:S:1:pos:R:3:forces:R:3
C -4.74291  -3.99764    1.76433   -0.677188   0.893743  -0.978795 
N -3.62492  -4.12024    0.823601  -1.3732    -2.33988    1.03074  
C -3.73711  -5.22904   -0.102546  -0.800097   0.0836766 -0.0755143
C -2.79106  -3.07333    0.522529   1.16444    0.822193   0.0820718
C -3.27926  -1.91151   -0.0719879 -0.334241   0.657052  -0.645649 
C -2.48657  -0.782558  -0.270352  -0.175895  -0.661996  -0.356081 
C -1.1173   -0.796105   0.0380679 -1.15916   -0.677234  -0.12604  
C -0.277071  0.331639  -0.160754   0.768021   0.0505568  0.0196959
C -0.654988  1.5923    -0.423464   0.445122  -0.563092   0.386106 
C  0.180181  2.75429   -0.453296  -0.997047   0.139217  -0.695912 
C  1.52739   2.77365   -0.148988   0.329926  -0.893859   0.312706 
C  2.24725   3.91652   -0.282241   1.41271    0.998777   0.111496 
C  1.63778   5.10296   -0.689944  -0.30297    0.0261971 -0.0752167
N  2.34979   6.32014   -0.919684   0.995402   0.264484   0.25383  
O  3.54288   6.36088   -0.605088  -1.0183    -0.116587  -0.267389 
O  1.74792   7.26055   -1.42177    0.294203  -0.462392   0.260027 
C  0.267157  5.11171   -0.955977   0.298322   0.516039  -0.690603 
C -0.431229  3.93794   -0.89925   -0.0843376  0.237162   0.226536 
C -0.62535  -2.00132    0.554994   0.632757   0.244838   0.434093 
C -1.40129  -3.10048    0.822968  -0.874863   0.360837   0.0166607
H -4.43874  -4.11454    2.79192    0.37277   -0.293492   0.355347 
H -5.61497  -4.68824    1.57429    1.16439    0.60007   -0.111937 
H -5.11623  -2.96796    1.67648   -0.275773  -0.0649517  0.140099 
H -2.74639  -5.50221   -0.380527   0.716121  -0.549499  -0.314703 
H -4.30651  -6.10817    0.29682    0.722315   0.862447  -0.0118072
H -4.27428  -4.90926   -1.01822    0.0707637 -0.10336    0.0752926
H -4.3018   -1.92708   -0.499432   0.601222   0.140615   0.633437 
H -2.89177   0.0679672 -0.801377  -0.136581  -0.0654572  0.156233 
H  0.766827  0.0940747 -0.0814955  0.425067   0.0498253  0.190335 
H -1.68953   1.73376   -0.568143  -0.941269   0.487057  -0.10595  
H  2.01017   1.85585    0.175742  -0.0309126  0.248403  -0.0517166
H  3.32679   3.92404   -0.0862937 -0.475791   0.0467147 -0.0774962
H -0.127556  6.05261   -1.352     -0.16804   -0.468278   0.306164 
H -1.46703   3.93196   -1.18743   -0.175182  -0.0627944  0.0360195
H  0.411035 -2.04703    0.886945  -0.0831665  0.0918739 -0.25897  
H -0.910398 -3.88303    1.37248   -0.329537  -0.498903  -0.183113 
36
Energy=-232.286570578 Properties=species:S:1:pos:R:3:forces:R:3
C -1.26348   5.54116   1.3109     -0.24287    -0.795802    0.512019 
N -1.92739   4.89695   0.17189     0.0064175   1.72383     0.376236 
C -2.15587   5.74898  -0.977771    0.511937    0.726255    0.591813 
C -1.88544   3.53722  -0.00520351 -0.460244   -1.47073    -0.0211539
C -0.672608  2.86684  -0.150904    0.808331   -0.372674   -0.38476  
C -0.587362  1.4767   -0.200808   -0.169544    0.53795    -0.49013  
C -1.74303   0.680059 -0.200837    0.553876    1.39616     0.399065 
C -1.69608  -0.738259 -0.259941   -0.152252   -1.48068    -0.135279 
C -0.618187 -1.52335  -0.108689    1.64139     0.249217   -2.33555  
C -0.337838 -2.97388  -0.352203   -2.66684     1.12697     2.10549  
C  0.522095 -3.81257  -1.03418     0.449625    1.80833    -0.565041 
C  0.50881  -5.14967  -0.801593    0.140884   -1.8678     -0.0621345
C -0.396779 -5.71069   0.098677   -0.0678745   0.477005    0.101071 
N -0.412575 -7.0967    0.445101    0.258541   -1.34176    -0.50367  
O -0.32899  -7.92112  -0.470004    0.0412808   0.91175     0.802552 
O -0.503149 -7.40186   1.62721    -0.0859161   0.420985   -0.730322 
C -1.30484  -4.8825    0.761247    0.292994   -0.984358    0.849502 
C -1.22741  -3.52945   0.58254    -0.425545   -1.28229    -0.0578129
C -2.95735   1.37545  -0.14052    -0.424677   -0.608175    0.370256 
C -3.06171   2.73809  -0.0206687   0.884014    0.278018    0.274592 
H -0.870029  6.51486   1.06751     0.254854    0.167858   -0.398507 
H -0.454826  4.95591   1.83729    -0.81118     0.256895   -0.849751 
H -2.06768   5.7152    2.03913     0.209746   -0.00443791  0.269511 
H -2.58634   5.14336  -1.74024    -0.509776   -0.232247   -0.593169 
H -2.79078   6.64735  -0.762386    0.272706   -0.858336    0.0443376
H -1.19081   6.14224  -1.35627    -0.181861   -0.0507508  -0.0159951
H  0.240855  3.46447  -0.343148   -0.59744    -0.417076    0.516215 
H  0.368499  1.00657  -0.387565    0.0235853   0.1286      0.174211 
H -2.65521  -1.18129  -0.450283   -0.356822   -0.363586   -0.113163 
H  0.300332 -1.01622  -0.00691427  1.09924     0.79368     0.324451 
H  1.2271   -3.38586  -1.74253    -0.0668439  -0.104652    0.0889933
H  1.22211  -5.81276  -1.30695    -0.338972    0.317216    0.199597 
H -1.92703  -5.37656   1.51405    -0.00875012  0.422804   -0.315257 
H -1.8706   -2.88881   1.15861    -0.1125     -0.0407636   0.0180273
H -3.88405   0.809156 -0.0573938   0.193367   -0.0470084  -0.20013  
H -4.05145   3.10408   0.183762    0.0371128   0.579609   -0.246116 
36
Energy=-232.582202605 Properties=species:S:1:pos:R:3:forces:R:3
C -4.68835  -0.0670259  4.41      1.04121     0.318663  -0.27761  
N -4.60378  -1.05934    3.33254  -1.45834    -0.0809387  1.25001  
C -5.83227  -1.79401    3.10467   0.464515   -0.251434  -1.17681  
C -3.68624  -0.946355   2.31896   1.32682    -0.143976  -0.991287 
C -3.67129   0.167336   1.48165  -0.24943     0.544885  -0.691993 
C -2.67456   0.374564   0.52991  -0.508286   -0.416014   0.032277 
C -1.67835  -0.588002   0.303545 -1.28198     0.453701   1.21303  
C -0.672576 -0.402853  -0.682503  0.877036   -0.0440119 -0.949763 
C -0.171243  0.754916  -1.14004  -1.87198    -1.52896   -0.965655 
C  0.794374  0.919761  -2.22611   1.12626     0.463983   1.5784   
C  0.825284  0.670489  -3.58437  -1.5642     -0.539993   0.601151 
C  1.94161   0.938008  -4.30849   1.50235     0.204541  -1.3422   
C  3.09224   1.43169   -3.69396  -0.583592   -0.0272396  0.448844 
N  4.27163   1.80597   -4.40828   1.2161     -0.302427  -1.24911  
O  4.88364   0.920809  -5.01327  -0.823245    0.873793   0.633009 
O  4.61743   2.98021   -4.39179  -0.407432   -0.873014   0.261125 
C  3.09318   1.64463   -2.31406   0.759446    0.958861  -0.637385 
C  1.93867   1.45116   -1.60811   0.489344   -0.0244251 -0.329803 
C -1.75931  -1.74043    1.09547   0.826047   -0.140098  -0.108817 
C -2.68974  -1.93361    2.08491  -0.388649    0.946853   0.235841 
H -5.64829  -0.0712008  4.90054  -0.378001   -0.0233327 -0.212845 
H -4.42906   1.00062    4.15223  -0.245811   -1.03862   -0.141712 
H -3.96415  -0.406483   5.16342   0.0792923   0.304735   0.075773 
H -6.18285  -2.10194    4.06159  -0.587818   -0.25348    0.592154 
H -6.62649  -1.24396    2.53613   0.466996   -0.0700139  0.433992 
H -5.60913  -2.70416    2.51212  -0.00706691  0.413523   0.251833 
H -4.54154   0.85352    1.5007    0.800102   -0.287364   0.247671 
H -2.74697   1.21678   -0.144626  0.0292894   0.0908828  0.162932 
H -0.291561 -1.33361   -1.05794   0.412763   -0.288202  -0.212264 
H -0.649585  1.62577   -0.787875 -0.0251348   1.08863    0.419545 
H -0.064078  0.279727  -4.07142   0.157472    0.0512385  0.0504216
H  1.95395   0.785164  -5.39493  -0.0267283   0.0448813  0.492929 
H  3.99777   2.11186   -1.9124   -0.420909   -0.333478   0.200593 
H  1.91869   1.69758   -0.561758 -0.0207801  -0.0671164  0.15462  
H -0.969103 -2.48634    1.02083  -0.142956    0.102008  -0.239391 
H -2.51706  -2.78814    2.71364  -0.582704   -0.12704    0.19049  
36
Energy=-232.169610734 Properties=species:S:1:pos:R:3:forces:R:3
C  0.4975     2.42632     4.92962   0.406012   -0.445265   0.615796  
N  0.459092   1.02913     4.48332   0.9585      1.49173    1.5448    
C  0.59242    0.0254853   5.52006  -0.925979    0.0140152  0.233181  
C -0.115216   0.694612    3.28322  -0.117176   -0.503204  -1.61865   
C -1.46531    0.937193    3.03824  -0.913881   -0.191904   0.153331  
C -2.04791    0.731138    1.7891    0.26871    -0.586288   0.805642  
C -1.31346    0.173579    0.730831 -0.331704    1.11629    1.09187   
C -2.01263    0.120509   -0.525153  0.257879   -0.989912  -1.59363   
C -1.35776   -0.14579    -1.66591   1.79347    -0.766598  -0.851276  
C -1.55977   -0.50416    -3.09841  -3.24889     1.34563    1.78198   
C -1.18931   -1.62285    -3.81901   1.16639    -0.0493733  1.12669   
C -1.84845   -1.95856    -4.95696  -0.492293   -0.741645  -1.55026   
C -2.88522   -1.16331    -5.44481   0.101806    0.195829   0.324755  
N -3.66617   -1.50655    -6.59096  -0.314732   -0.0139837 -1.1503    
O -3.98559   -0.594439   -7.35915   0.276293   -0.797446   0.957146  
O -3.97558   -2.67843    -6.76319   0.361896    0.623978   0.235566  
C -3.24093   -0.00332407 -4.75388  -0.787155   -0.218616  -0.758251  
C -2.62727    0.280528   -3.56579  -0.0894859   0.147376  -0.797306  
C  0.0195688 -0.143942    1.02065   0.154751    0.133684  -1.13374   
C  0.631541   0.114671    2.22091  -0.690346    0.644211   0.450229  
H -0.371087   3.00546     4.66077  -0.356576    0.126739  -0.445361  
H  1.41611    3.00745     4.62634  -0.689057   -0.799884  -0.0241121 
H  0.49372    2.37027     6.02697   0.141478    0.344468  -0.220062  
H  1.44928   -0.555374    5.27143   0.826298   -0.700565   0.242222  
H  0.663719   0.433685    6.56163   0.115767   -0.149373  -1.08894   
H -0.289837  -0.645986    5.51626   0.21167     0.154525   0.00249305
H -2.11845    1.19814     3.89489   0.539044    0.194742  -0.67199   
H -3.11428    0.864846    1.66851   0.0594447   0.249798   0.00764255
H -3.0848     0.174313   -0.526599 -0.294036   -0.0140283  0.199708  
H -0.306312  -0.101394   -1.60504   1.55044    -0.162007   0.836597  
H -0.378405  -2.24544    -3.45064  -0.166305    0.0224474 -0.0461336 
H -1.58743   -2.8718     -5.50625  -0.103637    0.41663    0.251098  
H -4.11575    0.525597   -5.14484   0.463212    0.112693   0.273084  
H -2.9623     1.12715    -2.99399   0.00840954  0.0691845  0.0993693 
H  0.660657  -0.505132    0.217577 -0.225329   -0.137034   0.127192  
H  1.69651   -0.030514    2.23118   0.0851107  -0.136836   0.589619  
36
Energy=-231.917522627 Properties=species:S:1:pos:R:3:forces:R:3
C -0.662906  -4.83159   2.93104     0.559482  -0.354972  -0.569918 
N -1.23129   -4.55109   1.60739     1.0431    -1.22785    0.624486 
C -2.08534   -5.56815   1.0272      0.869243  -0.884871   0.480228 
C -1.36345   -3.2589    1.16608     0.287427   1.45517   -0.86586  
C -2.15068   -2.33908   1.85587    -0.806768   0.340682   0.312689 
C -2.20163   -0.98996   1.51015    -0.440134  -0.86051   -0.346526 
C -1.52635   -0.506603  0.378521   -0.287568  -0.654464   1.23169  
C -1.58595    0.920149  0.207026    0.31013    0.881643  -1.43599  
C -0.754402   1.54999  -0.637323    2.97434    0.442165  -0.950134 
C -0.426991   2.92649  -1.15601    -3.91344   -0.992545   1.96096  
C  0.421366   3.51552  -2.07323     0.796647  -1.7787     0.347332 
C  0.154999   4.75342  -2.56186     0.0366545  1.77316   -0.655299 
C -0.955605   5.47311  -2.12149     0.0445169 -0.671434   0.232907 
N -1.33439    6.74467  -2.65155     0.349651   1.63946   -0.558831 
O -0.626592   7.71747  -2.37451    -0.638532  -1.1761    -0.266084 
O -2.33416    6.81124  -3.35493     0.645233  -0.282477   0.67844  
C -1.79728    4.91142  -1.15943    -0.730607   0.845453  -0.689286 
C -1.56691    3.63219  -0.736133    0.0263233  1.5238    -0.0419222
C -0.809372  -1.46233  -0.352434    0.665076   0.860701  -0.341246 
C -0.689194  -2.78025   0.00904239 -0.346292   0.0536746  0.9558   
H -1.38001   -4.78526   3.73462    -0.479466   0.295015   0.426374 
H  0.240454  -4.22466   3.22955    -1.04132   -0.32771   -0.764462 
H -0.345758  -5.88191   2.87117     0.194636   0.210993   0.139536 
H -3.01659   -5.11297   0.784261   -0.823589   0.145891  -0.498168 
H -1.64046   -6.08763   0.139059   -0.209731   0.583993   0.46682  
H -2.27675   -6.36055   1.7787      0.0556245  0.391688  -0.33096  
H -2.84205   -2.71631   2.63576     0.784084   0.321677  -0.283012 
H -2.88296   -0.330648  2.0304      0.166943  -0.0183232  0.189977 
H -2.38812    1.46372   0.669076   -0.239747  -0.209135   0.414799 
H  0.0562997  0.974388 -0.987551    0.75486   -1.47082   -0.484633 
H  1.29295    2.96551  -2.41777    -0.114648   0.090469  -0.0343175
H  0.801158   5.2048   -3.32514    -0.252079  -0.243341   0.372683 
H -2.69349    5.4936   -0.9232      0.293992  -0.375709   0.236995 
H -2.26501    3.17191  -0.0602845   0.0158227  0.230755  -0.0266988
H -0.201339  -1.13316  -1.19405    -0.30017    0.0051378  0.0225903
H  0.0287427 -3.34543  -0.557067   -0.2497    -0.562544   0.0490445
36
Energy=-232.60285494 Properties=species:S:1:pos:R:3:forces:R:3
C -4.00836    4.81231   1.35999    0.527184  -0.49225    1.09508  
N -2.6992     4.6667    0.715912  -1.33936    2.42425    0.581224 
C -1.81192    5.79587   0.909998   0.589512  -0.334947   0.750821 
C -2.18066    3.44636   0.363968   0.319519  -1.25416   -0.856786 
C -1.91337    2.47308   1.32465    0.494506  -0.439362   0.671465 
C -1.51148    1.18142   0.989496   0.456586   0.624698   0.0195057
C -1.26354    0.823715 -0.344965  -0.642593   1.19532    0.765875 
C -0.868612  -0.481096 -0.744979   0.512137  -0.678058  -0.305608 
C -0.572289  -1.5079    0.0667854  1.00689    1.32823   -1.38775  
C -0.0956275 -2.80741  -0.365363  -1.38311   -0.532337   1.06743  
C  0.865696  -3.20978  -1.27196    0.0159021  1.57833   -0.145969 
C  1.08015   -4.52893  -1.50847    0.537324  -1.80791   -0.642551 
C  0.311144  -5.50423  -0.873854  -0.116506   0.715748   0.247838 
N  0.537179  -6.90745  -1.01934    0.307174  -1.49114   -0.996419 
O  0.260834  -7.42519  -2.10546    0.322573   0.727955   1.12482  
O  0.995296  -7.52809  -0.0687366 -0.47558    0.695841  -0.557225 
C -0.696585  -5.113     0.0098268  0.588217  -1.1291     0.414311 
C -0.848528  -3.78668   0.303889   0.0383293 -0.414666  -0.144023 
C -1.45473    1.84017  -1.28944   -0.281717  -0.506629  -0.601802 
C -1.9164     3.09659  -0.988914  -0.414859  -0.0368245  0.931323 
H -4.83124    4.63272   0.687125  -0.17263    0.0677564 -0.550942 
H -4.18443    5.80034   1.87607    0.557124  -0.985283  -0.764656 
H -4.06999    4.02758   2.12663   -0.307563   0.0981136  0.234299 
H -1.68119    6.24539  -0.0461768  0.311169   0.909374  -0.680632 
H -2.16074    6.54363   1.66878    0.022633  -0.770111  -0.778058 
H -0.820953   5.44481   1.26217   -0.265482   0.105844  -0.104772 
H -1.91544    2.7709    2.39228   -0.364736  -0.318404  -0.738233 
H -1.24631    0.484429  1.77273   -0.276129   0.084327   0.0637668
H -0.795772  -0.604976 -1.80884    0.0198615 -0.201673  -0.386576 
H -0.586832  -1.28851   1.09774   -0.158355  -0.352366   1.01175  
H  1.46576   -2.45726  -1.77647   -0.0871318 -0.141874   0.0693288
H  1.87433   -4.85298  -2.19268   -0.356854   0.172967   0.293084 
H -1.20239   -5.92919   0.535122  -0.130483   0.553526  -0.144911 
H -1.56741   -3.49576   1.04856   -0.142052   0.0902418  0.0158811
H -1.35483    1.60064  -2.34728    0.20548   -0.0617174  0.194998 
H -2.17063    3.70487  -1.83785    0.0830215  0.576295   0.234101 
36
Energy=-232.626092454 Properties=species:S:1:pos:R:3:forces:R:3
C -4.37527  -2.55966    4.10431   -1.00686    0.383245   0.177429 
N -4.68473  -1.74551    2.92381   -1.09404   -1.68686    0.920754 
C -5.98564  -1.10763    2.90048    0.0690059 -0.248265   1.05598  
C -3.68328  -1.25391    2.12544    1.00506    0.164983  -1.41407  
C -2.73257  -0.36687    2.62637    0.13821    0.869106   0.249083 
C -1.63016   0.0476776  1.88135   -0.58633    0.15146   -0.172349 
C -1.47433  -0.34078    0.541564  -0.84816   -1.15734    1.52583  
C -0.236722 -0.0481986 -0.127214   0.694746   1.12948   -1.71168  
C -0.273965  0.603763  -1.29967   -0.424631   0.377944   0.748017 
C  0.669484  1.31885   -2.14614    1.29818   -1.87121    0.029369 
C  1.37567   2.44059   -1.75761   -0.712686   0.205037   0.872976 
C  2.46166   2.84896   -2.46187    1.35377    1.12356   -0.66022  
C  2.86494   2.17148   -3.61239   -0.268391  -0.235419   0.057482 
N  4.04188   2.50913   -4.34871    0.61772    0.146232  -0.68098  
O  4.3202    1.8154    -5.33123   -0.226521   0.6905     0.968202 
O  4.7107    3.46705   -3.98297   -0.437294  -0.542115  -0.091422 
C  2.13393   1.06358   -4.0456     0.875983  -0.0875197 -0.300761 
C  1.09294   0.611394  -3.28365   -0.343129   0.2554    -0.212816 
C -2.48521  -1.1634     0.0285393  0.700533  -0.156671  -0.651523 
C -3.54108  -1.63922    0.763904   0.19748    0.238928   1.01317  
H -3.35191  -2.49327    4.43667    0.437788   0.0617061 -0.304092 
H -4.64786  -3.65143    4.01899    0.172339   0.976367  -0.336148 
H -4.98287  -2.13344    4.91455    0.0591926 -0.296646   0.144167 
H -6.14794  -0.763762   1.90607   -0.376683   0.175326  -0.723835 
H -6.82531  -1.76394    3.24801    0.859832   0.247282  -0.481115 
H -5.99015  -0.226215   3.57306   -0.0716611 -0.06178   -0.0778193
H -2.92055   0.107908   3.61014    0.331578  -0.625818  -0.548001 
H -0.960235  0.79284    2.28818    0.13336   -0.212632   0.123205 
H  0.70953  -0.312747   0.305295   0.111486   0.103147   0.435849 
H -1.23622   0.756796  -1.70199   -1.41293    0.0837388 -0.326989 
H  1.06552   2.97917   -0.866197   0.105234  -0.126907  -0.119519 
H  3.05228   3.7118    -2.12939   -0.242361  -0.377097  -0.176876 
H  2.55476   0.530722  -4.90402   -0.498842   0.0903981  0.273128 
H  0.586425 -0.291355  -3.57425   -0.141853  -0.123332   0.0393308
H -2.37826  -1.56137   -0.979705   0.0711221  0.258658   0.0732028
H -4.13476  -2.39129    0.276803  -0.540263   0.0771105  0.283046 
36
Energy=-232.44243667 Properties=species:S:1:pos:R:3:forces:R:3
C -4.86268   3.81234   -2.38939    0.19451    0.79495    0.172823  
N -4.08778   3.82119   -1.14324   -0.548353   1.38028   -0.984962  
C -4.53134   4.75757   -0.129693   0.570607  -0.797828   0.699007  
C -3.35251   2.72346   -0.773999   1.28895   -1.14984    0.355154  
C -3.96283   1.49253   -0.541756  -0.514326  -0.56137    0.576183  
C -3.23389   0.330789  -0.294327  -0.246808   0.734594   0.44907   
C -1.83591   0.365314  -0.173139  -1.30349    0.216194  -1.03758   
C -1.18735  -0.915539  -0.0684938  1.64896   -0.472335   0.797969  
C  0.116018 -0.971325   0.246484   0.863663   0.750469   0.893059  
C  1.16074  -1.91342    0.704878  -2.34888   -1.78078   -1.7296    
C  1.62634  -2.12641    1.98777   -0.392184   1.36089    0.260694  
C  2.24779  -3.28897    2.31081    1.08437   -1.1636     0.869954  
C  2.46525  -4.2756     1.34925   -0.136167   0.16988   -0.335727  
N  3.04677  -5.54813    1.63869    0.466761  -0.552285   0.922959  
O  3.42309  -5.7631     2.79466   -0.378107   0.281648  -1.05962   
O  3.13844  -6.36568    0.7321    -0.0362699  0.478471   0.525742  
C  2.04299  -4.05647    0.0365643  0.0786245 -0.944925   0.0930681 
C  1.34484  -2.91893   -0.258857   0.547475  -0.17374   -0.0716476 
C -1.24638   1.6268    -0.324439   0.82824   -0.519794  -0.238221  
C -1.93774   2.76974   -0.637046  -0.90609   -0.383638  -0.269089  
H -5.61113   3.03826   -2.44179   -0.216687  -0.590176   0.0138392 
H -4.2617    3.78655   -3.34421   -0.151205  -0.0967936  1.19279   
H -5.41362   4.76292   -2.37554    0.136823  -0.189357  -0.284536  
H -4.67399   5.69085   -0.621711  -0.344305   0.825329  -0.101671  
H -5.44597   4.4534     0.442602   0.371694   0.0658673 -0.530652  
H -3.72939   4.88687    0.62491   -0.287679  -0.138927  -0.388354  
H -5.06634   1.46107   -0.442677   0.76897   -0.0447342 -0.449618  
H -3.75488  -0.584452  -0.0484197 -0.0379586 -0.0145983 -0.260439  
H -1.75636  -1.82271   -0.14406   -0.367113  -0.053182   0.124167  
H  0.627416 -0.0498753  0.221646   0.237504   1.59013    0.148285  
H  1.46753  -1.36101    2.74264   -0.0460797 -0.173185  -0.0739926 
H  2.57701  -3.48046    3.33979   -0.137861   0.071034  -0.469612  
H  2.1689   -4.90426   -0.644124  -0.0358163  0.558304  -0.00280931
H  0.946995 -2.7927    -1.24969   -0.0869971  0.0960845 -0.101125  
H -0.159877  1.70344   -0.319914  -0.187776  -0.0311181  0.139847  
H -1.32756   3.61907   -0.885355  -0.376999   0.458061   0.154642  
36
Energy=-232.573395081 Properties=species:S:1:pos:R:3:forces:R:3
C -2.88949    1.7117   -5.34403  -0.685264  -1.08474    0.839097  
N -2.70585    2.36224  -4.04281  -0.781784   0.921189  -2.54889   
C -3.41838    3.61728  -3.91202  -0.816293  -0.268108   0.347393  
C -2.31749    1.68041  -2.91752   0.854915  -0.590618   1.16155   
C -3.09355    0.646203 -2.39813  -0.787414  -0.217869   0.518754  
C -2.66562   -0.150496 -1.33777  -0.187194   0.665052  -0.030407  
C -1.45772    0.115313 -0.674045 -0.431319  -0.08622   -1.86816   
C -0.995283  -0.852975  0.283866  0.640589   0.169246   1.83567   
C -0.403962  -0.416857  1.40691  -0.773341   0.372346  -0.0602955 
C -0.0722761 -0.959942  2.71685   1.08438   -1.72309   -1.1502    
C -0.997461  -1.41984   3.63364  -0.858349   0.558317  -0.522983  
C -0.608973  -2.20801   4.66803  -0.0331759 -0.891579   1.66403   
C  0.733657  -2.53821   4.85143   0.149097   0.225271  -0.287131  
N  1.19883   -3.41971   5.87507  -0.441931  -0.645391   0.89854   
O  0.357357  -3.97231   6.58966   0.731549   0.580357  -0.715903  
O  2.40543   -3.59111   5.99103  -0.708386   0.115047  -0.0730589 
C  1.6879    -2.04259   3.96078   0.319324  -0.770586   0.37125   
C  1.27648   -1.31939   2.87615   0.0455516  0.422957   0.212306  
C -0.731666   1.21228  -1.15498   0.710143  -0.449924   0.496983  
C -1.1        1.96613  -2.24037  -0.809852  -0.48097   -0.485686  
H -2.13133    1.99682  -6.05539   0.315688   0.458406  -0.214723  
H -3.8986     1.85214  -5.82932   0.813883   0.0598609  0.723133  
H -2.75457    0.634191 -5.17636  -0.120319   0.0562038 -0.163522  
H -2.6828     4.36642  -3.73554   0.345691   1.08695    0.0218001 
H -4.06867    3.88109  -4.78616   0.860509  -0.42499    0.598172  
H -4.09135    3.58342  -3.03155   0.152495   0.0341263 -0.207803  
H -4.13052    0.526275 -2.77077   0.879453  -0.153465  -0.00257874
H -3.33424   -0.892831 -0.92371   0.0925187 -0.163874  -0.204033  
H -1.1617    -1.90415   0.143198 -0.40483   -0.13999   -0.129089  
H -0.199619   0.616801  1.43869   0.129703   1.42723   -0.182142  
H -2.04519   -1.16272   3.50314   0.172069  -0.107533  -0.00400212
H -1.34755   -2.61324   5.37099   0.352771   0.171998  -0.284692  
H  2.70758   -2.40954   4.11411  -0.284419   0.441209  -0.229751  
H  2.0041    -1.01214   2.14667   0.0307704  0.090559  -0.168125  
H  0.250557   1.41902  -0.732048 -0.206811  -0.073868   0.109371  
H -0.357113   2.66144  -2.58676  -0.350423   0.4165    -0.26488   
36
Energy=-232.002600067 Properties=species:S:1:pos:R:3:forces:R:3
C -6.6332    2.0865    -0.261055   0.300703  -0.952379   0.161217  
N -5.46731   2.1738    -1.14771   -1.65177    0.796519  -0.292957  
C -5.42876   3.33625   -2.01207   -0.923969   0.234136   0.507885  
C -4.29496   1.52405   -0.855436   1.26008   -1.10977    0.00568878
C -3.5975    1.79076    0.321008   0.51263    0.571396   0.423959  
C -2.47773   1.05769    0.709554   0.14518    0.342805  -0.600572  
C -1.93777   0.0649257 -0.122956  -2.13852    1.1347     0.158947  
C -0.898198 -0.809086   0.331355   2.40223   -0.543013  -0.00554283
C  0.385306 -0.52053    0.0659312 -0.247237  -1.00956   -2.56349   
C  1.64983  -1.30689    0.177096  -1.58006    0.625369   2.75614   
C  2.65803  -1.84808   -0.5966    -1.38831    0.763621  -1.20591   
C  3.75309  -2.39896   -0.0139414  1.69891   -0.721329   0.533843  
C  3.86741  -2.46686    1.37445   -0.540333   0.315454  -0.257648  
N  5.02776  -2.96147    2.04551    1.04561   -1.13655    0.56892   
O  4.88869  -3.94283    2.78148   -0.0565097  1.19521   -0.732911  
O  6.09928  -2.39956    1.85897   -0.88294   -0.286915  -0.0767765 
C  2.83546  -1.96702    2.17114    1.20427   -0.0777602  0.694068  
C  1.77661  -1.33998    1.57587    0.707673  -0.784542   0.483533  
C -2.60159  -0.130507  -1.34071    0.443614  -0.891207   0.149153  
C -3.74487   0.530768  -1.71173   -0.445586   0.543324   0.870823  
H -7.22916   2.98478   -0.267872   0.132844   0.477612   0.00731253
H -6.44594   1.79607    0.813245   0.266972   0.323494  -1.10934   
H -7.26341   1.3041    -0.706052  -0.164481  -0.0880064  0.304956  
H -4.48064   3.34083   -2.49629    0.543043   0.052842  -0.606367  
H -6.26711   3.38153   -2.75483    0.627056  -0.35718    0.485033  
H -5.50881   4.26139   -1.40628    0.0579185 -0.100825  -0.16332   
H -3.87949   2.68627    0.910145  -0.0367372 -0.867743  -0.218466  
H -1.92855   1.35004    1.59415   -0.167795  -0.148807   0.139996  
H -1.14207  -1.70323    0.873092  -0.253658  -0.265006   0.11852   
H  0.542526  0.328141  -0.539258   0.076227   1.2051    -0.624888  
H  2.57531  -1.80591   -1.67931    0.0415835 -0.0542615  0.145516  
H  4.57686  -2.78747   -0.625771  -0.413324   0.170986   0.244828  
H  3.02869  -1.97554    3.24841   -0.456212  -0.0269734 -0.328356  
H  1.02639  -0.88097    2.19429   -0.0296658 -0.0325022  0.0986676 
H -2.27692  -0.940501  -1.99253    0.193252   0.186262   0.132637  
H -4.22632   0.150594  -2.59435   -0.282693   0.515486  -0.205109  
36
Energy=-233.69045982 Properties=species:S:1:pos:R:3:forces:R:3
C -2.41183    -3.45436   4.21635  -0.25134   -0.195395   0.0888756
N -1.29789    -2.54227   4.17815  -0.0400119 -0.529251   0.739547 
C -0.539526   -2.35291   5.38823   0.751399  -0.912089  -0.197699 
C -1.11805    -1.74123   3.081     0.126      0.208587  -0.50726  
C -2.20228    -1.04678   2.52947   0.139718   0.395381  -0.10574  
C -2.05045    -0.303117  1.37772  -0.533507   0.255754   0.0854821
C -0.816098   -0.179971  0.732874  0.408502  -0.216227  -0.124252 
C -0.639787    0.547222 -0.507913  0.264615   0.124375  -0.0962229
C -1.6069      1.01497  -1.33243   0.472568   0.13773    0.128537 
C -1.40894     1.70519  -2.59355   0.520987   0.0353717  0.179093 
C -0.130038    2.10458  -3.07077  -1.02755   -0.307178   0.094818 
C  0.00730486  2.65396  -4.31689  -0.114602   0.266071   0.0942312
C -1.13633     2.89259  -5.072     0.0646306  0.248     -0.441953 
N -1.00122     3.49475  -6.36599   0.831876  -0.155627   0.105137 
O  0.115921    3.87436  -6.68955  -0.307298  -0.011845   0.052642 
O -1.97384     3.56381  -7.0804   -0.41808    0.096233  -0.168931 
C -2.40927     2.59595  -4.60013  -0.055188   0.111988  -0.664547 
C -2.53394     1.99565  -3.38246  -0.493728  -0.270668   0.759832 
C  0.297899   -0.853374  1.30651  -1.20962   -0.0293983 -0.08585  
C  0.121415   -1.64684   2.42677   0.382561   0.304218  -0.360072 
H -2.05893    -4.43808   3.90628   0.092316  -0.375776   0.161891 
H -3.14771    -3.1754    3.47408  -0.260076   0.168941  -0.0446599
H -2.91547    -3.5629    5.19541   0.42099    0.343972  -0.332771 
H -0.294019   -3.3079    5.93834  -0.517787   0.794923  -0.63814  
H  0.405007   -1.88577   5.14557   0.349733   0.0603024 -0.169716 
H -1.04814    -1.66013   6.02773  -0.493775   0.241616   0.759308 
H -3.13843    -1.0037    3.07511   0.0515764 -0.192277  -0.211289 
H -2.93047     0.236089  1.00282   0.505837  -0.228092   0.108368 
H  0.407531    0.689845 -0.788444 -0.32101   -0.0845371  0.0327948
H -2.63265     0.86935  -1.04388  -0.219646  -0.0578322 -0.0568024
H  0.729637    1.9952   -2.45841   0.445591  -0.221506   0.352498 
H  0.970493    2.95678  -4.69739  -0.0171975 -0.0360719 -0.0469502
H -3.24516     2.82881  -5.2566    0.0794404 -0.0749909  0.317012 
H -3.52526     1.762    -2.97582   0.426058   0.0377617 -0.270626 
H  1.23664    -0.832699  0.777014  0.0969085  0.033048   0.14163  
H  0.979604   -2.22418   2.74551  -0.150893   0.0344884  0.321784 
36
Energy=-232.841926245 Properties=species:S:1:pos:R:3:forces:R:3
C -3.70875  -3.06963    -4.05202   0.45022      0.305942  -0.189673 
N -4.20184  -2.68964    -2.7529   -0.671253    -1.37287   -0.111089 
C -5.58834  -2.9393     -2.45043   0.0600013   -0.0092223  0.927772 
C -3.40634  -1.97176    -1.89875   0.60953      0.274282   0.476287 
C -2.71256  -0.845687   -2.3599   -0.267548     0.0578248  0.274843 
C -1.84569  -0.163955   -1.53141   0.304131     0.799908   0.277161 
C -1.64626  -0.537945   -0.199131 -0.672994    -1.36441    0.784129 
C -0.703341  0.00113393  0.772568  0.730693     1.73459   -0.339711 
C -0.426144  1.32527     0.833731  0.620537    -1.34616   -1.27566  
C  0.686067  1.95303     1.54906   0.399392     0.319987   1.17319  
C  1.97934   2.33724     1.09887  -1.75655     -0.534259   0.184309 
C  2.82325   3.03496     1.92017   0.0403225    0.0439961  0.616074 
C  2.42586   3.28585     3.22944   0.132238    -0.103429  -0.24281  
N  3.33203   3.98986     4.08902   0.0909827    1.14749    0.377693 
O  3.50668   5.17976     3.86445  -0.0271815   -0.699722  -0.144011 
O  3.83211   3.39426     5.0144   -0.0383536   -0.239005   0.0104802
C  1.20533   2.84755     3.72866   0.770172     0.616563   0.709508 
C  0.345937  2.20423     2.8883   -0.479764    -0.44193   -0.258876 
C -2.37404  -1.65922     0.287274  0.396817     0.280456  -1.34012  
C -3.19365  -2.37324    -0.569553  0.0533674    0.0694147  0.482712 
H -2.6388   -3.26252    -3.9721    0.0953119   -0.227192   0.0664067
H -3.79022  -2.22244    -4.71981  -0.229236     0.257577  -0.707419 
H -4.18145  -3.94816    -4.53029  -0.0186831    0.458376   0.678542 
H -5.78513  -3.48991    -1.4845    0.404246     0.286302  -0.924283 
H -6.0986   -1.98911    -2.37274  -0.365587     0.500752   0.222263 
H -6.04163  -3.4432     -3.28001  -0.157747    -0.567256  -0.230378 
H -2.94528  -0.442743   -3.3394    0.275864    -0.225705   0.0453786
H -1.34501   0.72317    -1.94137  -0.0675842   -0.412187   0.305267 
H -0.152175 -0.684143    1.42259  -0.345747     0.140389  -0.294054 
H -0.976481  1.98828     0.190165 -0.134177     0.182569  -0.205474 
H  2.30962   2.07262     0.125797  0.000135337 -0.107899  -0.685772 
H  3.80519   3.33992     1.59307  -0.0360538    0.0276946 -0.0588939
H  0.985778  3.0802      4.76865  -0.132112    -0.220565  -0.234773 
H -0.618574  1.83331     3.25543   0.429098     0.305509  -0.161844 
H -2.17061  -2.00686     1.28717  -0.179761    -0.0119915  0.0326683
H -3.62745  -3.2817     -0.172168 -0.282722     0.0741659 -0.239851 
36
Energy=-232.876744024 Properties=species:S:1:pos:R:3:forces:R:3
C -0.628999   1.38275  -5.44815   0.407996    0.966436  -0.547725 
N -1.39472    2.07245  -4.44037  -0.337712   -0.697393   0.705687 
C -2.17257    3.24268  -4.7604    0.00530377  0.12044    0.421047 
C -1.23629    1.67576  -3.13834  -0.0384571  -0.375037   0.837026 
C  0.0472467  1.49674  -2.60683  -0.0869725   0.410339   0.343794 
C  0.218496   1.01931  -1.32413   0.488656    0.269735   0.254745 
C -0.865985   0.727587 -0.491409 -0.809156   -1.85201   -0.418069 
C -0.633546  -0.129551  0.703107 -0.460837    1.24993    1.3139   
C -1.45148   -1.01328   1.32273  -0.19685     0.426907  -1.24906  
C -1.47426   -1.60228   2.6616    1.50476    -0.16643    0.722497 
C -1.05138   -2.92931   2.94971  -0.451855    1.24038   -0.243439 
C -0.827619  -3.32343   4.24126  -0.447938   -0.0287394  0.246243 
C -1.10355   -2.42913   5.27041  -0.00531037 -0.133787   0.305166 
N -0.899211  -2.84676   6.62654   0.516607   -0.688753  -0.144073 
O -0.561587  -4.00879   6.80675  -0.194785    0.374938  -0.0062172
O -1.03078   -2.03415   7.51169  -0.163196    0.245252   0.204108 
C -1.60191   -1.15464   5.02883   0.105163   -0.209393   0.793646 
C -1.76712   -0.748871  3.73784  -0.298986    0.549101  -0.885941 
C -2.17285    0.940369 -1.01135   1.2227     -0.472475  -0.174666 
C -2.33383    1.36047  -2.32029  -0.18044     0.137175   0.563495 
H -0.0850021  2.15375  -5.99406   0.51266     0.0384523 -0.307467 
H -1.28732    0.934584 -6.18033  -0.390654   -0.404603  -0.161319 
H  0.0997895  0.622106 -5.1101   -0.72387     0.568176   0.290961 
H -2.82381    3.64257  -3.9292    0.74896    -0.923817  -0.751847 
H -1.48518    4.03549  -5.02158   0.362635    0.631501  -0.0628607
H -2.74794    3.05675  -5.64469  -0.731871   -0.149753  -0.43265  
H  0.907807   1.84261  -3.16876  -0.10957    -0.303334  -0.0436823
H  1.24735    0.918425 -0.953966 -0.513584   -0.130759  -0.046223 
H  0.235566   0.254523  1.24444   0.00360533 -0.486792   0.0755274
H -2.3017    -1.38419   0.778519 -0.376804    0.020508  -0.568547 
H -0.920232  -3.63296   2.16635   0.253442   -0.249394  -0.612139 
H -0.500565  -4.32413   4.47759   0.0680498   0.0373534  0.0187593
H -1.79904   -0.529494  5.8973   -0.0606303  -0.0245212 -0.326417 
H -2.172      0.245489  3.51427   0.333898   -0.393308   0.114469 
H -3.01732    0.644764 -0.410098 -0.0763128   0.115502  -0.0240259
H -3.34965    1.39128  -2.69254   0.121361    0.288177  -0.204705 
36
Energy=-232.751472202 Properties=species:S:1:pos:R:3:forces:R:3
C -6.7248   -1.46015     0.467717  -1.00337    0.62369   -0.125193 
N -5.94368  -0.454335    1.14255    0.721937  -0.302706   0.0766275
C -6.55849   0.493528    2.03719    0.389308   0.290648   0.0439705
C -4.62841  -0.322878    0.781254   0.924472  -0.0398044 -0.0882708
C -4.27074  -0.269156   -0.571966   0.211946   0.494908   0.208041 
C -2.94483  -0.21954    -0.948947   0.702282   0.0417071 -0.567178 
C -1.90879  -0.186054   -0.0108029  0.155523  -1.17974    1.77665  
C -0.458806 -0.454147   -0.19       0.516305   1.32012   -1.59444  
C  0.436017  0.550607   -0.0361292  0.103455   1.20921   -0.16783  
C  1.80433   0.763337   -0.53136    0.0788602 -1.61351    0.516807 
C  2.72352   1.79624    -0.198091  -1.09904   -0.886401  -0.175262 
C  4.04834   1.67995    -0.521843  -0.11709    0.0224382 -0.47554  
C  4.46224   0.573968   -1.25706    0.517149   0.284571   0.200477 
N  5.85212   0.470834   -1.59456   -0.193634  -0.78368   -0.662115 
O  6.21313  -0.590388   -2.08474    0.0731739  0.236855   0.193691 
O  6.57539   1.42699    -1.44034    0.0828324  0.272842   0.252402 
C  3.57481  -0.410154   -1.67539    0.736331  -0.265141  -0.241263 
C  2.26762  -0.317194   -1.2996    -0.352229  -0.204307  -0.347759 
C -2.26499  -0.204465    1.36626   -0.666846  -0.187     -1.08696  
C -3.59496  -0.316933    1.73265    0.394512   0.261267   0.1567   
H -7.71521  -1.0282      0.323187  -0.303303  -0.0324273 -0.368081 
H -6.88462  -2.315       1.11115    0.19198   -0.508698   0.276661 
H -6.35836  -1.81546    -0.513845   0.151511   0.457964   0.718954 
H -5.85115   1.08225     2.69139   -0.482371  -1.03297   -0.777338 
H -7.09684   1.21519     1.43833   -0.281327   0.629397  -0.287507 
H -7.30198  -0.00521054  2.62547   -0.254911  -0.329289   0.714382 
H -5.04533  -0.152321   -1.32184    0.145426  -0.244035   0.0840875
H -2.72521  -0.158378   -2.02308    0.0982605 -0.12176    0.501437 
H -0.133072 -1.38264    -0.667188  -0.45902    0.214078   0.176065 
H  0.102954  1.45767     0.436021  -0.581429   0.27613    0.245763 
H  2.38816   2.67591     0.291495  -0.327957   0.414815   0.508902 
H  4.76057   2.45075    -0.271237   0.0121991 -0.0462672  0.0496938
H  3.98807  -1.23208    -2.25638   -0.259014   0.142813   0.0931005
H  1.53974  -1.0699     -1.62561    0.575526   0.330979   0.165014 
H -1.47572  -0.259635    2.09841   -0.0792002  0.0951008  0.0827543
H -3.79222  -0.443513    2.78928   -0.322255   0.158199  -0.0774473
36
Energy=-233.213576733 Properties=species:S:1:pos:R:3:forces:R:3
C -4.67044   -4.15545  -0.990962  -0.650369  -0.427333    0.778692  
N -3.3767    -4.32779  -0.379015   0.0463885  0.248879   -0.263538  
C -2.97038   -5.60946   0.139031  -0.864192  -0.437274   -0.609083  
C -2.62998   -3.20491  -0.135534   0.544103   0.749647    0.067525  
C -3.2104    -2.09377   0.489367   0.220539  -0.0536896   0.273151  
C -2.49221   -0.929407  0.665604  -0.383697   0.209544    0.209601  
C -1.15747   -0.814684  0.265685  -0.617714  -0.186036   -0.556244  
C -0.484021   0.466451  0.38835    1.08183    0.343817    0.168613  
C -0.894285   1.72182   0.0889527 -0.117364  -0.833528    0.490574  
C -0.126596   2.94995   0.185062   0.678774  -0.0768635   0.426011  
C  1.04248    3.06022   0.987533  -0.934634  -0.0294616  -0.855669  
C  1.81004    4.19279   0.94706   -0.0844622  0.432682   -0.05764   
C  1.37916    5.26502   0.172642   0.11364   -0.119451    0.206909  
N  2.17606    6.45689   0.163817   0.761944   0.442149   -0.776765  
O  3.23471    6.41797  -0.448176  -0.470002  -0.200252    0.467774  
O  1.74426    7.44562   0.708879  -0.209598   0.00461278  0.137302  
C  0.195708   5.22363  -0.554518   0.612406   0.822265   -0.00150972
C -0.533492   4.07173  -0.555496  -0.863049  -0.796243   -0.0336172 
C -0.5497    -1.95048  -0.337728  -0.880951   0.869501    0.357166  
C -1.29756   -3.09255  -0.565944   0.440728   0.247689    0.11926   
H -5.40368   -4.38774  -0.218445  -0.655769   0.132345    0.112469  
H -4.82242   -4.90657  -1.75453    0.149434  -0.181293   -0.482354  
H -4.91786   -3.16279  -1.41215    0.73903   -0.496007    0.374163  
H -3.79007   -6.17298   0.673313   0.609521   0.81385    -0.305169  
H -2.66288   -6.22827  -0.692697   0.0479264 -0.606263   -0.4244    
H -2.10351   -5.50986   0.760485   0.192271   0.251606    0.545792  
H -4.19337   -2.18955   0.937208   0.0280828  0.0701747  -0.314304  
H -2.99254   -0.098166  1.17984    0.388676  -0.271478   -0.291444  
H  0.540904   0.315486  0.738569  -0.0044813  0.303508   -0.23243   
H -1.90503    1.85641  -0.252947  -0.240459  -0.0321492  -0.250602  
H  1.32312    2.27073   1.63863    0.120262  -0.564089    0.247365  
H  2.70334    4.29107   1.54419    0.032023  -0.0409196  -0.0263006 
H -0.0660963  6.11468  -1.12143   -0.185905  -0.312404    0.103548  
H -1.47917    4.01194  -1.10755    0.49807    0.0415701   0.133322  
H  0.452258  -1.85086  -0.722665   0.0723845 -0.118623    0.0596903 
H -0.813337  -3.87765  -1.13212   -0.215389  -0.200481    0.202142  
36
Energy=-232.670498122 Properties=species:S:1:pos:R:3:forces:R:3
C -1.24753   -5.43768  -1.02483    0.0170182  -0.453194    0.14046   
N -0.82412   -4.83356   0.212226   0.0425662  -0.469468    0.0678489 
C -0.458312  -5.66582   1.33036   -0.383384   -0.708475   -0.544609  
C -0.991544  -3.48387   0.379727  -0.1985      1.03948     0.0810024 
C -2.20426   -2.87515   0.0321557 -0.00466547 -0.0669694   0.487474  
C -2.35635   -1.50697   0.119155  -0.365564    0.0204745   0.0772394 
C -1.33296   -0.676068  0.584877   0.226141   -1.09757    -1.4369    
C -1.53864    0.76707   0.435614   0.652719    1.59412     0.659732  
C -1.31213    1.64446  -0.570766   1.08898    -1.96681     1.44834   
C -1.21317    3.09822  -0.444037  -0.781402    1.13075     0.184991  
C -0.0928912  3.92311  -0.148439  -1.17571    -1.41417    -0.434442  
C -0.201516   5.2868   -0.193962  -0.536888    0.378423    0.222646  
C -1.44736    5.84997  -0.45041    0.330219   -0.150902    0.107187  
N -1.54611    7.2803   -0.470635  -0.652466    0.870343   -0.778335  
O -1.73091    7.80775  -1.55895    0.160578   -0.408516    0.514522  
O -1.5025     7.88329   0.576092   0.252397   -0.164644    0.148506  
C -2.58151    5.07385  -0.656274  -0.0251679   1.25546    -0.225721  
C -2.45426    3.71653  -0.667111  -0.0816442  -0.725349    0.0808313 
C -0.110094  -1.29013   0.973507  -1.20562     0.542179   -0.830795  
C  0.0531456 -2.65637   0.823648  -0.034566    0.287204    0.217259  
H -0.432375  -6.06761  -1.38135    0.0767952  -0.360493    0.00598962
H -1.37704   -4.68765  -1.7936    -0.19142     0.320893    0.0590503 
H -2.16271   -6.0571   -0.972362   0.200485    0.215502    0.190336  
H -1.31801   -6.233     1.79311    0.483542    0.680078   -0.344795  
H  0.243654  -6.40725   0.9743     0.255281   -0.512844   -0.142327  
H  0.0709536 -5.09882   2.06926   -0.0969079   0.436514    0.450137  
H -3.063     -3.49572  -0.198935   0.215244    0.0674272  -0.244818  
H -3.33568   -1.08788  -0.147313   0.549217   -0.00764337  0.0649306 
H -1.8129     1.15356   1.42117    0.0849356   0.528265   -0.152695  
H -1.04463    1.25097  -1.53526    0.148246   -0.106666   -0.29716   
H  0.835658   3.4892    0.126336   0.555271   -0.425387   -0.0125477 
H  0.639451   5.92767   0.0211431  0.0343062  -0.0459949  -0.0325377 
H -3.51476    5.60295  -0.837913   0.0868359  -0.330263    0.0672001 
H -3.33258    3.07616  -0.812482   0.409603    0.358753   -0.0260888 
H  0.713416  -0.655554  1.2584     0.0453711  -0.0469224   0.121962  
H  1.04238   -3.04616   1.02586   -0.181849   -0.263592    0.106136  
36
Energy=-232.752126255 Properties=species:S:1:pos:R:3:forces:R:3
C -2.41771   3.28171    4.44368   -0.371514   0.471644   0.265029  
N -2.88771   3.44331    3.09166   -0.0860523  0.0507103  0.174512  
C -3.79027   4.51327    2.7484    -0.595027  -0.287811   0.31302   
C -2.62867   2.44716    2.18704    0.304171  -0.728598  -0.638788  
C -2.84298   1.10692    2.53322   -0.394716   0.0652373 -0.307423  
C -2.50887   0.0917798  1.66117   -0.452397  -0.355776   0.050397  
C -1.97939   0.348961   0.393047   1.68396    0.49697    0.781687  
C -1.35288  -0.789015  -0.318834  -0.699904   0.201869  -1.54413   
C -0.13626  -0.949621  -0.891501  -2.10358    1.31552    0.23749   
C  0.176558 -1.90926   -1.94441    0.315035  -1.21484   -0.216449  
C -0.331839 -1.97643   -3.27101    0.40525    0.346714   1.67718   
C  0.146139 -2.90752   -4.15312    0.284409  -0.494477   0.0579475 
C  1.07496  -3.84003   -3.70281   -0.221913   0.0839293 -0.145204  
N  1.54426  -4.83094   -4.62664    0.897531  -0.0275717 -0.682701  
O  2.18694  -4.43863   -5.59093   -0.548424  -0.0206382  0.42076   
O  1.32944  -5.9954    -4.38366   -0.130035  -0.0895775  0.205275  
C  1.52714  -3.8583    -2.38895    0.412536  -0.769574  -0.739401  
C  1.09072  -2.89227   -1.53167   -0.0962561  0.476645   0.577085  
C -1.79171   1.70877    0.0199424  0.238489  -1.17754    0.843807  
C -2.07211   2.71697    0.925836  -0.149115  -0.11019   -0.421311  
H -2.20796   4.27741    4.83479   -0.130471   0.131555   0.175192  
H -1.4659    2.76793    4.46405    0.0877306 -0.363895  -0.205914  
H -3.11104   2.77705    5.14267    0.0380729  0.0833253 -0.28189   
H -4.69732   4.20886    2.14881    1.0815     0.0165802  0.413198  
H -4.15964   4.93376    3.67361   -0.27265    0.0891165  0.316646  
H -3.25684   5.30595    2.26393    0.1977     0.54138   -0.711079  
H -3.37877   0.873421   3.44665    0.349058   0.0431156  0.0163943 
H -2.7182   -0.938396   1.97843    0.278395   0.388837  -0.254914  
H -2.15148  -1.4927    -0.569792   0.398821  -0.321246  -0.0742653 
H  0.640541 -0.251515  -0.63488    0.267817   0.117211   0.0104245 
H -1.09931  -1.31477   -3.58595   -0.377824   0.578949  -0.0754328 
H -0.223511 -2.96867   -5.16496    0.028666   0.0713572 -0.00814558
H  2.24479  -4.63246   -2.1252    -0.219313   0.204579   0.179752  
H  1.41767  -2.88782   -0.484893  -0.0398554  0.0229499 -0.537228  
H -1.31094   1.91952   -0.92158   -0.0710385  0.0823935 -0.0579674 
H -1.79902   3.72048    0.626186  -0.309054   0.081147   0.18645   
36
Energy=-232.902122371 Properties=species:S:1:pos:R:3:forces:R:3
C -1.43713   4.69255  -3.27392    0.531021   -0.374208  -0.0465534 
N -1.78085   4.54095  -1.88281   -0.614388    0.764282  -0.500714  
C -2.0567    5.73016  -1.11772   -0.949839   -0.414295   0.354401  
C -1.69741   3.30845  -1.28974   -0.194984   -0.815118   0.216024  
C -0.549896  2.52242  -1.45519   -0.0548135   0.0652669  0.391389  
C -0.487367  1.24779  -0.931716   0.564027   -0.55302    0.390967  
C -1.53847   0.698799 -0.191165  -1.4999      0.515289   0.34959   
C -1.67551  -0.65098   0.340276   1.31308    -0.960078   0.108167  
C -0.616001 -1.3293    0.841517   1.13844    -0.376646  -0.941802  
C -0.438618 -2.75468   1.1571    -1.18387     0.0693893  0.588697  
C  0.743536 -3.53823   1.2639    -1.14231     1.30237   -0.123237  
C  0.701386 -4.78959   1.81692   -0.470776   -0.406087  -0.103306  
C -0.531306 -5.31298   2.1932     0.320812    0.0908063 -0.156065  
N -0.561986 -6.63638   2.74409   -0.327358   -0.52903    1.16817   
O -0.386268 -6.74307   3.95014    0.0807349   0.187618  -0.681573  
O -0.812094 -7.5643    2.01092    0.0681706   0.0770956 -0.228834  
C -1.71711  -4.60919   2.02123   -0.0749642  -1.00857    0.438028  
C -1.66091  -3.34112   1.52377   -0.288971    0.216834  -0.316503  
C -2.69351   1.50395   0.0116423  0.903344    0.0335395 -1.06825   
C -2.77069   2.7574   -0.570277  -0.209626   -0.240157   0.403691  
H -1.17266   3.70998  -3.66506   -0.249774   -0.0645745 -0.0870913 
H -0.527765  5.27437  -3.34351    0.346192    0.565765  -0.271065  
H -2.19714   5.1361   -3.94448    0.00907417 -0.118271   0.683035  
H -3.15085   5.9835   -1.00123    0.823317   -0.167129  -0.378697  
H -1.66195   5.60333  -0.119056   0.0260218  -0.158486   0.433951  
H -1.51422   6.55164  -1.5402     0.0245715   0.559445  -0.434076  
H  0.335522  2.96231  -1.9007    -0.220536   -0.17363   -0.198924  
H  0.44505   0.685957 -1.0755    -0.515441    0.0802423  0.0794237 
H -2.64218  -1.15769   0.2717     0.257654    0.527518  -0.107057  
H  0.328423 -0.81872   0.904766   0.255496    0.474931  -0.124905  
H  1.66869  -3.16638   0.900857   0.552928    0.434738  -0.1089    
H  1.58933  -5.39524   1.91158    0.0345499   0.0673328  0.0186969 
H -2.63413  -5.10424   2.33413    0.0702382   0.282933  -0.178574  
H -2.58006  -2.76503   1.3627     0.475604   -0.437419   0.333733  
H -3.54187   1.0653    0.51154   -0.019936    0.154225   0.106125  
H -3.71847   3.27168  -0.477374   0.222213    0.327108  -0.00796143
36
Energy=-232.76823831 Properties=species:S:1:pos:R:3:forces:R:3
C -4.76673  -2.70139   -3.43455   -0.269948   0.135282   0.0710574
N -3.43477  -3.06969   -3.02852    0.552225  -0.421151  -0.801659 
C -2.85978  -4.28532   -3.54676    0.535931  -0.180734   0.423433 
C -2.79999  -2.36549   -2.03912    0.16539    0.604329   0.509103 
C -3.47294  -2.05737   -0.849914   0.347163  -0.302951   0.24244  
C -2.87267  -1.27958    0.118243  -0.178009  -0.297982   0.500189 
C -1.56843  -0.796323  -0.0233406 -0.420604   1.50521   -1.25735  
C -1.14239   0.304229   0.877196   1.38088   -0.796927   0.533444 
C -0.456539  1.44753    0.63976    0.0408395 -2.44475   -0.426541 
C  0.345459  2.18016    1.61686   -0.16637    0.881271   0.986685 
C  1.65264   1.91137    2.10867   -1.53036    0.0331887 -0.791574 
C  2.27144   2.78985    2.95652   -0.192667   0.276737   0.277166 
C  1.56568   3.90561    3.39475    0.479553   0.102     -0.0703873
N  2.21968   4.82027    4.28463   -0.667685   0.185469   0.762499 
O  1.49352   5.42636    5.06061    0.23544   -0.0134625 -0.325288 
O  3.42463   4.91509    4.2696     0.168206  -0.138481  -0.223912 
C  0.255288  4.15232    3.00356    0.403913   0.725499   0.582247 
C -0.334175  3.30432    2.11359   -0.47265   -0.280471  -0.328909 
C -0.865168 -1.13442   -1.21272   -1.11535    0.540018   0.681468 
C -1.49869  -1.86302   -2.20444    0.426534  -0.0278628  0.25939  
H -4.74848  -1.67109   -3.79025    0.0275765  0.156146  -0.290218 
H -5.4145   -2.68585   -2.56825   -0.523029  -0.233795   0.214927 
H -5.23351  -3.32726   -4.21838    0.665787   0.0959732  0.502782 
H -1.78322  -4.47846   -3.26639   -1.14297    0.65976   -0.273014 
H -3.43324  -5.11483   -3.15648   -0.182192  -0.636686   0.303245 
H -2.99257  -4.31735   -4.60927    0.299401   0.0370588 -0.799112 
H -4.42796  -2.52751   -0.642922   0.0208619  0.300387  -0.123091 
H -3.44053  -1.08761    1.03825    0.346793   0.115651  -0.395334 
H -1.22673  -0.0567771  1.90602    0.0368361  0.474303   0.0692987
H -0.382518  1.79213   -0.376312   0.10652    0.124476  -0.285107 
H  2.15582   1.01797    1.83549    0.229926  -0.538525  -0.38293  
H  3.26511   2.60505    3.33427    0.020573   0.0377754 -0.0506514
H -0.220192  5.04394    3.40708   -0.0609125 -0.27383   -0.135521 
H -1.37182   3.46346    1.79639    0.533199   0.0259478  0.0907001
H  0.110126 -0.703315  -1.37075    0.0703755 -0.0996931 -0.0365483
H -0.953021 -1.98752   -3.13081   -0.171178  -0.329178  -0.0129231
36
Energy=-233.039778255 Properties=species:S:1:pos:R:3:forces:R:3
C -6.09638   2.65744   -0.699242   0.325086   0.112666     0.619594  
N -5.89268   1.23173   -0.747061  -0.728057   0.364826    -0.192601  
C -7.04455   0.368757  -0.814497  -0.590874   0.673647    -0.423764  
C -4.6389    0.715657  -0.548474   0.80749   -0.179119    -0.0582977 
C -3.86342   1.14448    0.536312   0.0948122 -0.321128     0.126771  
C -2.5701    0.693725   0.699846   0.035241   0.227947     0.510768  
C -1.99005  -0.227045  -0.17785   -0.152969   0.0497369   -0.134982  
C -0.611344 -0.65285   -0.0430848  0.650513  -0.474873    -0.102455  
C  0.404301 -0.0336946  0.604239   0.268075   1.415       -0.20882   
C  1.85693  -0.264009   0.591017  -0.490168  -1.31599      0.00524657
C  2.92524   0.575585   1.0113    -1.49939   -0.696145    -0.305665  
C  4.18908   0.0716262  1.16045    0.313971  -0.365905    -0.508377  
C  4.42562  -1.25403    0.811556  -0.0639271  0.000797329  0.166936  
N  5.74901  -1.78731    0.952261   1.05765    0.371609    -0.358692  
O  6.59024  -1.36859    0.168802  -0.453491  -0.129344     0.324783  
O  5.98062  -2.57805    1.8367    -0.282394  -0.173589     0.012963  
C  3.42335  -2.07782    0.313728   0.843654  -0.450357     0.202443  
C  2.15505  -1.5861     0.222834  -0.292573  -0.114037    -0.39149   
C -2.78319  -0.694671  -1.26218    0.332258   0.839969     0.850633  
C -4.05752  -0.189004  -1.45224    0.345228  -0.373441    -0.0740512 
H -5.14195   3.12533   -0.457305   0.0710038  0.0527628   -0.270839  
H -6.73968   2.88614    0.139907  -0.586418   0.289835     0.23577   
H -6.50076   3.14957   -1.60383    0.112023  -0.676063     0.135718  
H -7.93912   0.747451  -0.23896    1.06968   -0.230339    -0.25211   
H -7.35273   0.293653  -1.84825   -0.483373  -0.0266455   -0.577876  
H -6.78889  -0.62796   -0.51653    0.148912  -0.402634     0.49641   
H -4.32273   1.74665    1.31244    0.131152   0.136532    -0.244491  
H -2.01714   1.04841    1.57972   -0.158486  -0.260793    -0.473798  
H -0.406852 -1.58556   -0.576139  -0.022488   0.348363    -0.0722082 
H  0.189179  0.881972   1.12568   -0.38102    0.388255     0.115502  
H  2.75627   1.60632    1.19841   -0.28754    0.596868     0.27545   
H  5.00991   0.692531   1.48437   -0.0428688  0.0195436    0.0411349 
H  3.70503  -3.09684    0.0565015 -0.281247   0.188666    -0.0345257 
H  1.34499  -2.20629   -0.179449   0.605314   0.191403     0.362391  
H -2.32318  -1.34238   -1.9908    -0.121244  -0.125124    -0.010896  
H -4.56484  -0.495331  -2.35788   -0.29353    0.0470991    0.213424  
36
Energy=-232.654229713 Properties=species:S:1:pos:R:3:forces:R:3
C  3.07547   2.36584   -2.81244     0.187682    0.600872    -1.03767   
N  2.83962   2.36866   -1.41277     1.60807     1.28241      0.221895  
C  3.84393   2.95561   -0.547634    0.132546   -1.17684      0.220242  
C  1.715     1.81705   -0.910876   -1.98837    -0.504217     1.46351   
C  1.66423   0.570753  -0.259806    0.0437875   1.22959      0.286258  
C  0.51302   0.0500987  0.271089   -0.38879    -0.124132     0.339729  
C -0.694524  0.757177   0.202743    0.438014    1.12068     -0.58345   
C -1.99561   0.265928   0.552023   -0.942307   -0.915039     0.485829  
C -2.33692  -1.05783    0.579997    0.258091    1.39893      0.211632  
C -3.64127  -1.62018    0.833777    1.01033    -1.00697     -0.732644  
C -4.74041  -0.969574   1.33769     0.285337    0.599059     0.153019  
C -5.92188  -1.60367    1.54425    -0.614978   -0.0400761    0.328604  
C -5.99767  -2.96044    1.30784    -0.115249   -0.600609    -0.398947  
N -7.18544  -3.6671     1.60015     0.0907912  -0.71369      0.838935  
O -8.09419  -3.02939    2.08283    -0.727392    0.177119    -0.0469753 
O -7.18522  -4.88707    1.49262    -0.0864445   0.452428    -0.281508  
C -4.92948  -3.67811    0.771947   -0.26969     1.04141     -0.0742062 
C -3.79476  -2.9772     0.48978     0.724522   -0.35978     -0.14512   
C -0.619309  2.05883   -0.364718   -0.461346   -0.418769    -0.077867  
C  0.53612   2.57806   -0.904866   -0.271053   -1.01266     -1.11197   
H  2.15722   2.25258   -3.40793     0.170676    0.108772     0.351368  
H  3.64084   1.47307   -2.85557     1.06031    -1.09345     -1.61762   
H  3.66511   3.2296    -3.2477     -0.670248   -0.684447     0.824453  
H  4.87918   3.03179   -0.909647   -0.60943    -0.224506    -0.411558  
H  3.46526   3.88896   -0.280764   -0.191042    2.23782      0.298474  
H  3.88355   2.44874    0.406492    0.0831426  -0.735105     0.253372  
H  2.59777   0.137395  -0.0568516   0.958033   -0.94932     -0.00426981
H  0.56038  -0.887094   0.814598   -0.0664056   0.000185348 -0.214475  
H -2.78351   1.0082     0.756586    0.505676   -0.290893    -0.254761  
H -1.55053  -1.76417    0.388464    0.0707709  -0.233354    -0.167366  
H -4.64139   0.0431822  1.60898    -0.00388609  1.04153      0.186276  
H -6.76728  -1.05636    1.92751    -0.134002   -0.126495     0.0421505 
H -5.07692  -4.69456    0.526399    0.0532095  -0.788266    -0.0992727 
H -2.97372  -3.49509    0.00322109 -0.0189722   0.0983545    0.148842  
H -1.54472   2.62148   -0.438402    0.127431    0.040049     0.0746259 
H  0.543418  3.40159   -1.60074    -0.248822    0.569402     0.53046   
36
Energy=-231.036426403 Properties=species:S:1:pos:R:3:forces:R:3
C -5.058      0.84375   -3.76188   -0.70568    0.0964381  0.0841599
N -3.67512    0.812472  -4.08268   -1.6322     0.950573  -3.32831  
C -3.29999    1.10324   -5.45339   -0.428885  -0.875251   0.0589079
C -2.74109    0.525079  -3.15212    2.33281   -0.150686   1.56633  
C -2.0862    -0.715302  -3.04125    0.222538   1.36924   -0.742751 
C -1.11587   -0.968413  -2.10712    0.697996   0.0154188  0.266279 
C -0.708876   0.0239301 -1.20578   -3.1834     0.0593643  2.19455  
C -0.302376  -0.384338   0.239417   2.24684    0.826191  -0.379971 
C -0.733808  -0.455268   1.53497   -0.410764  -0.881563  -3.43602  
C  0.0107219 -0.731837   2.75734    0.301284   1.96936    0.0799735
C  0.845213  -1.75992    3.12067   -0.576712  -0.244505  -1.03907  
C  1.55997   -1.73542    4.27355    0.139447  -0.256917   0.884442 
C  1.38606   -0.676768   5.14042    0.182476   0.0429141 -0.148155 
N  2.05127   -0.702781   6.38694   -0.214882   1.04786    1.26121  
O  2.01806   -1.72843    7.02914    0.34772   -0.385137  -0.146537 
O  2.48411    0.360158   6.81436    0.036982  -0.45565   -0.285703 
C  0.575548   0.412313   4.8238     0.797454  -0.786068  -0.243948 
C -0.0457773  0.387142   3.61062   -0.639014   0.277375  -0.190229 
C -1.2992     1.30493   -1.38618    0.31536   -0.437948   0.864001 
C -2.27965    1.55633   -2.31993   -0.585357  -0.77162    0.378029 
H -5.36884    1.81891   -3.35808   -0.181624   0.0631171 -0.11106  
H -5.02442    0.129444  -2.98267   -1.29177   -0.795951   1.20186  
H -5.81486    0.537962  -4.54729    1.25719    0.220424   0.536467 
H -3.84543    1.87286   -6.018     -0.0414021 -0.0309788  0.829076 
H -2.27614    1.29634   -5.43979    1.8063     0.954613  -0.089885 
H -3.34889    0.194608  -6.0372    -0.493558  -0.642707  -0.589587 
H -2.26748   -1.38508   -3.82803   -0.385936  -1.15319   -0.577823 
H -0.609052  -1.92702   -2.12043   -0.244759  -0.0400265  0.268905 
H  0.783236  -0.405135   0.0533494  0.194161  -0.493222   0.99707  
H -1.79644   -0.444399   1.6921    -0.450359   0.334176   0.0908796
H  0.893104  -2.60871    2.49911    0.21078   -0.801843  -0.738019 
H  2.21616   -2.5544     4.51814    0.0504885  0.0083422  0.150303 
H  0.554245   1.23491    5.48569   -0.18517    0.634549   0.479453 
H -0.623234   1.25495    3.30646   -0.0226942 -0.181574   0.0210423
H -1.00741    2.08713   -0.692351  -0.0756294 -0.0493536 -0.0213318
H -2.94415    2.40354   -2.26361    0.609971   0.56425   -0.144528 
36
Energy=-231.742344079 Properties=species:S:1:pos:R:3:forces:R:3
C  0.539489 -4.27758   -2.92683   -0.257517  -0.904597  -0.503823 
N  0.840237 -2.93283   -3.26727   -0.341809   0.593378  -2.25922  
C  1.64735  -2.59516   -4.4274    -0.464272  -0.979802  -0.20694  
C  0.367404 -1.91779   -2.51423   -1.25884    2.4382     1.07851  
C  1.14282  -1.17667   -1.60364   -0.356955  -0.0190367 -1.45159  
C  0.644115 -0.127487  -0.876508  -0.143654   0.354763  -0.0560183
C -0.689628  0.276939  -1.0192     0.268964  -2.12796    0.933552 
C -1.33329   1.02467    0.0807605 -1.21183    1.60634   -0.290037 
C -1.65031   0.828481   1.39629    0.473247  -0.557334  -2.29539  
C -2.51169   1.62285    2.24626    1.07678   -0.560588   0.79164  
C -3.32023   2.66169    1.85589    0.319502  -0.106891  -0.653877 
C -3.9986    3.42308    2.75072   -0.57568    0.642701   0.507573 
C -3.81191   3.1902     4.09733    0.553319  -0.398148   0.69252  
N -4.40109   4.01675    5.08066   -0.0423368  1.6185     0.0498777
O -5.57342   4.26558    4.90975   -0.628542   0.0503239  0.227144 
O -3.70308   4.55387    5.93164   -0.238516  -0.878444  -0.350054 
C -3.0267    2.13686    4.56336   -0.55887    0.344532  -0.931262 
C -2.4436    1.33923    3.62406    0.53105   -0.764299  -0.0679346
C -1.44191  -0.407556  -2.01293   -0.412914   0.699367   0.997538 
C -0.942381 -1.46667   -2.73759    0.156644  -0.517176   1.19912  
H -0.36256  -4.3772    -2.30474    0.196661   0.262109  -0.283572 
H  1.39936  -4.46756   -2.34112    0.814313  -1.78056    1.06674  
H  0.461448 -5.02866   -3.77123    0.0915657  1.08785    0.588551 
H  1.5859   -1.62091   -4.93302   -0.503943  -0.187946   0.871472 
H  2.61863  -2.79703   -4.10865    2.4156     0.297221   0.249106 
H  1.49911  -3.35055   -5.18652   -0.55608   -0.261433  -0.497372 
H  2.17343  -1.36942   -1.63819    1.21852   -0.348087   0.462119 
H  1.31538   0.438884  -0.240424  -0.18442   -0.191694   0.179388 
H -1.68355   1.94994   -0.403806  -0.36462    0.052275   0.579905 
H -1.28917  -0.0751996  1.8512     0.174586  -0.267963   0.163613 
H -3.3761    2.89387    0.830198  -0.181523   0.204559  -1.01496  
H -4.63553   4.22091    2.40585   -0.0682511  0.104748   0.13858  
H -2.99578   1.95174    5.60258    0.265325  -0.177237   0.748659 
H -1.8879    0.467934   3.95734    0.0441707  0.139691  -0.0995977
H -2.48133  -0.118842  -2.13396    0.040073  -0.0256278 -0.0108205
H -1.56956  -2.17959   -3.24837   -0.289745   0.55826   -0.553143 
36
Energy=-229.599308746 Properties=species:S:1:pos:R:3:forces:R:3
C -0.868533 -5.49584   0.457368  -0.118697  -0.590908    0.738889 
N -1.21324  -4.7587   -0.705905  -1.6198    -3.03837    -1.34265  
C -1.84149  -5.45794  -1.81186    0.776533  -0.496996    0.587717 
C -0.990424 -3.43011  -0.784315  -0.222236   2.79666    -0.364979 
C  0.060149 -2.84295  -1.51319   -1.56846   -0.328315   -0.165928 
C  0.24233  -1.48763  -1.60346    0.198338   1.52234     0.069206 
C -0.638336 -0.599883 -0.971703  -1.5836     0.895528    5.01249  
C -0.468145  0.727298  0.0892703  0.317628   1.08109    -4.44642  
C -1.38998   1.5579    0.663681   0.825381  -2.36747     1.27679  
C -1.43353   2.97824   1.09878    1.47337   -0.274977   -2.78774  
C -1.24502   3.7275    2.23386   -0.207941  -1.41016     0.272343 
C -1.21675   5.08362   2.2063    -0.278835   0.811402    0.149129 
C -1.45714   5.72876   1.01113    0.125304   0.0726762  -0.706736 
N -1.52781   7.13878   0.961098  -0.989184   0.699267   -0.0551775
O -1.27183   7.72957   1.98625    0.368747   0.496198    0.242274 
O -1.97666   7.67388  -0.0449232  0.513951  -0.315922    0.316494 
C -1.63014   5.03142  -0.183465   0.328153   0.00267147  0.951632 
C -1.55285   3.67178  -0.121123  -0.249379   0.0221244  -0.588849 
C -1.75544  -1.19263  -0.321544   0.0206108 -0.429718   -0.107702 
C -1.93354  -2.55471  -0.22472    0.814598  -0.106834    0.592639 
H -1.44054  -5.17615   1.34123   -0.0527545 -0.162605    0.0397997
H  0.130877 -5.15951   0.538594   1.55957   -0.333983    1.27497  
H -0.903486 -6.62726   0.413971  -0.126862   1.42016    -0.467357 
H -2.86262  -5.85491  -1.7208     0.0848005  0.468957    0.501535 
H -1.75176  -4.82589  -2.63541   -0.462326   1.26343    -1.47983  
H -1.20854  -6.28715  -2.09582    0.252875  -0.808213    0.12806  
H  0.600353 -3.5032   -2.1237     1.07053   -0.59376    -0.525589 
H  1.03621  -1.10368  -2.23458    0.181295   0.00395069  0.284948 
H  0.436637  1.18035  -0.346304  -0.0377274  0.230431    0.883102 
H -2.259     1.09356   1.09169   -0.711601  -0.367784   -0.169113 
H -1.16294   3.22603   3.15628    0.297915  -0.496799    0.97578  
H -1.05169   5.63764   3.11567   -0.0152976  0.148232   -0.0355136
H -1.71825   5.58136  -1.08069   -0.203247   0.31631    -0.720624 
H -1.60952   3.1069   -1.04673   -0.0486281  0.0622503   0.160621 
H -2.44579  -0.525076  0.184593  -0.0144507 -0.425351   -0.197225 
H -2.57618  -3.01462   0.508765  -0.698564   0.234493   -0.296993 
36
Energy=-230.472251399 Properties=species:S:1:pos:R:3:forces:R:3
C -0.90243    -3.09871    4.86167   0.541287  -0.625261     0.197404 
N -1.51649    -1.87863    4.46879  -1.56633    0.304406     2.50693  
C -2.23489    -1.06304    5.43264   0.258471  -1.02753      0.460176 
C -1.47546    -1.47109    3.18303   0.0369248  1.4012      -2.67265  
C -2.53918    -1.60839    2.27234   0.93278    0.851191     0.956336 
C -2.48192    -1.15385    0.980698  0.312787   0.904685    -1.80124  
C -1.33991    -0.501707   0.497667  4.29732    0.60056      0.961491 
C -0.438722    0.0439793 -0.690398 -4.7261    -0.678536    -1.91379  
C -1.10264     1.02953   -1.36679   0.954018  -0.779256     0.0391888
C -0.975244    1.37608   -2.76196  -0.636878   1.35678      0.763226 
C -0.05428     0.881878  -3.65242   0.319132  -0.439437     0.429707 
C  0.00155705  1.30362   -4.94069   0.234173   0.0181292   -0.616866 
C -0.847023    2.31237   -5.34664   0.347568   0.374287    -0.0926984
N -0.667873    2.87744   -6.63244  -1.32112   -0.718482    -1.05281  
O -0.989081    4.03532   -6.77955   0.307405   0.536235    -0.019388 
O -0.414271    2.11361   -7.55555   0.535157   0.294286     0.381538 
C -1.82314     2.84115   -4.50352   0.591269  -0.870877    -0.240121 
C -1.90439     2.31622   -3.248    -0.473444   0.191355     0.603015 
C -0.307208   -0.274466   1.44838  -0.2324    -0.679053     0.858208 
C -0.362331   -0.738294   2.74383   0.100929  -1.21749     -0.115743 
H -0.913028   -3.26027    5.94997  -0.144339   0.188517    -0.451821 
H  0.0680747  -2.81351    4.55294   2.0528    -1.3024      -0.016974 
H -1.20652    -4.07045    4.36521  -0.205024   1.11525      0.230836 
H -1.94099    -0.0289167  5.66241   0.44939   -0.310207    -0.682153 
H -3.22993    -1.1163     5.12797  -2.164      0.775623    -0.500656 
H -2.25952    -1.59659    6.37262   0.417688  -0.136642     0.444795 
H -3.44444    -1.93174    2.69236  -1.06813   -0.769301     0.0747041
H -3.36255    -1.23716    0.353385  0.129195  -0.209542    -0.104149 
H  0.311534   -0.546289  -1.24022  -0.496755   0.0706121    0.982833 
H -1.82169     1.59951   -0.808134 -0.407418  -0.0362159   -0.0377965
H  0.654115    0.184782  -3.30412   0.686788  -0.760539     0.239287 
H  0.728897    0.881821  -5.61462   0.0170461  0.118326    -0.162431 
H -2.50358     3.54553   -4.89857  -0.462885   0.658023    -0.115222 
H -2.70259     2.65639   -2.59515   0.184878  -0.00935737  -0.0030102
H  0.592276    0.21948    1.09436   0.0200737 -0.000543388  0.334664 
H  0.510237   -0.852569   3.36678   0.177743   0.811206     0.135199 
36
Energy=-230.224830445 Properties=species:S:1:pos:R:3:forces:R:3
C  1.46455   4.72067   0.123463  0.5029     0.179424   0.612396  
N  1.16015   4.0952   -1.11564  -0.758404   0.826826  -0.449714  
C  1.62626   4.66744  -2.36386  -1.01587   -0.196293   0.194613  
C  0.348418  3.01722  -1.11708  -1.7983    -2.34494   -0.771951  
C -1.01236   3.04855  -1.47349   1.25603   -0.465255  -0.861317  
C -1.8052    1.93098  -1.49906  -0.490768  -0.743941  -0.24878   
C -1.28294   0.671129 -1.17841   0.621363  -0.171259   4.77374   
C -2.07886  -0.395747 -0.25506   0.0753821 -1.21837   -3.32511   
C -1.95356  -1.21639   0.831435  2.06573    1.43703   -1.79414   
C -2.32672  -2.61028   1.14287  -2.41473    1.54082    0.304768  
C -2.08608  -3.78342   0.471177  0.62767    0.899072  -0.515235  
C -2.76077  -4.92651   0.751817 -0.284802  -0.735546   0.0649795 
C -3.76955  -4.88858   1.69169  -0.508917   0.0579108 -0.370245  
N -4.61442  -6.0111    1.86914   1.08943   -1.29593    0.733868  
O -5.37452  -5.95968   2.80995  -0.863363  -0.11362    0.0406947 
O -4.38329  -7.0294    1.22921  -0.390258   0.607755  -0.119757  
C -4.04969  -3.73935   2.42931   0.961005  -0.504298  -0.347368  
C -3.27899  -2.64285   2.17994   0.0874755  0.488758   0.559513  
C  0.114244  0.627417 -0.917777 -0.358163  -0.30252    0.382216  
C  0.908561  1.75185  -0.884715 -0.559346   0.354578   0.707987  
H  0.946682  5.67459   0.303676 -0.189491  -0.122428  -0.0434953 
H  2.47834   4.90478  -0.114971  1.69296    0.994016   1.12324   
H  1.38605   4.10108   1.06853  -0.110282   0.311568  -1.43588   
H  1.32271   5.6879   -2.63792  -0.134388  -0.0786043  0.505697  
H  2.66323   4.58172  -2.30815   2.18831    0.540433   0.00587501
H  1.3943    4.03517  -3.2096   -0.685452  -0.345406  -0.022268  
H -1.34369   3.95629  -1.88181  -0.762462   1.0905    -0.126406  
H -2.82927   2.01937  -1.84466  -0.0703094  0.0123855  0.393963  
H -2.75177  -0.712018 -1.06794  -0.530473  -0.751573   0.690863  
H -1.3007   -0.8829    1.61665   0.460608   0.458472   0.349504  
H -1.38375  -3.77548  -0.313524  0.77339   -0.0281846 -0.778789  
H -2.53405  -5.83195   0.213384 -0.140503  -0.112189   0.0221702 
H -4.77044  -3.79685   3.199    -0.650151   0.151411   0.461836  
H -3.42529  -1.75724   2.79096  -0.0453723 -0.0125436 -0.222378  
H  0.539564 -0.336443 -0.656125 -0.0190283  0.103169   0.0410808 
H  1.86822   1.78157  -0.394129  0.378571  -0.511242  -0.536171  
36
Energy=-228.516685891 Properties=species:S:1:pos:R:3:forces:R:3
C  1.74554   -4.28268  -2.31974    0.653082    0.280221  -0.427108 
N  1.5259    -3.89498  -0.97117    0.962372   -0.860931  -0.0414684
C  2.28808   -4.45494   0.13097    0.124134   -0.517014  -1.29964  
C  0.583242  -2.96509  -0.711073  -1.77565     2.45075    1.30286  
C -0.693824  -3.25198  -0.194824   1.54417     0.577767   0.293253 
C -1.61987   -2.28337   0.0923202 -1.22025     1.58436    0.202742 
C -1.3273    -0.927529 -0.104915   2.36702     3.26322   -2.73307  
C -1.77471    0.611846 -0.599198  -3.97009    -1.43925    3.40414  
C -1.73287    1.57726   0.368198   1.5469     -0.257519   2.79309  
C -2.43853    2.78433   0.957969  -0.906182   -0.876016  -5.09124  
C -2.74374    3.40489   2.14418    1.32403    -1.48222    0.110832 
C -3.65444    4.40763   2.22      -0.695051    0.475609  -0.0791092
C -4.34639    4.76386   1.08124    0.241833   -0.275237   0.311836 
N -5.38409    5.71669   1.20486   -0.881332    1.32164   -1.42244  
O -6.48947    5.33062   1.5124     0.119532   -0.0799438  0.458107 
O -5.1385     6.85011   0.811283   0.00158173 -0.45656    0.518976 
C -4.06927    4.19428  -0.160553   0.167527    0.721248   0.854093 
C -3.07738    3.26005  -0.203479  -0.678827    0.751244  -0.526757 
C -0.0022933 -0.634837 -0.529946   0.57991    -0.792443  -0.104333 
C  0.925045  -1.609    -0.825629  -0.480264   -0.475242  -1.01787  
H  0.876639  -4.73227  -2.82321   -0.0477864   0.24701    0.265382 
H  2.45936   -5.03234  -2.10293    1.02542    -1.10167   -1.13317  
H  2.1857    -3.50649  -3.01759   -0.377932   -0.457861   0.736371 
H  3.13609   -3.91928   0.581023  -0.346614    0.503988  -0.43352  
H  1.57717   -4.7116    0.848253  -1.05788    -0.0221279  1.81573  
H  2.65782   -5.4238   -0.174729   0.484442   -0.340243  -0.31711  
H -0.834736  -4.24407   0.115613  -0.624984   -1.15438    0.098583 
H -2.5608    -2.57247   0.547345  -0.105314    0.0200831 -0.284362 
H -2.60057    0.644187 -1.32757    0.519712   -0.258926   0.167912 
H -0.912943   1.53261   1.06083    0.786779   -1.44295    0.566176 
H -2.28232    3.05618   3.02428    0.553091   -0.275119   0.975062 
H -3.85708    4.88095   3.16659   -0.0659512   0.0330257  0.0108466
H -4.56669    4.57279  -1.01174   -0.442572    0.115471  -0.727934 
H -2.7897     2.85419  -1.16866   -0.202588    0.118003   0.198873 
H  0.244403   0.408509 -0.700111   0.456021   -0.333326   0.0423853
H  1.79789   -1.4275   -1.43201    0.42173     0.43535    0.51187  
36
Energy=-229.041522697 Properties=species:S:1:pos:R:3:forces:R:3
C -6.30505   1.57167   -1.99016   -0.153412   0.271027   -0.514392 
N -5.83096   0.350004  -1.44143   -0.628128  -0.450409    0.452211 
C -6.62744  -0.863385  -1.43895    0.686246   0.36102     0.0346974
C -4.63247   0.342401  -0.821354   2.81161   -0.680113    1.5186   
C -4.46112   0.342092   0.575197   0.0969318 -0.934574   -1.37903  
C -3.2312    0.299422   1.17827    1.90816    0.09486     0.634496 
C -2.0578    0.237466   0.415321   2.11885    1.50923    -4.26416  
C -0.471479  0.723401   0.130571  -0.22303   -1.71216     5.23492  
C  0.465564 -0.270695   0.0727417 -1.54237   -0.738507    1.13129  
C  1.7738   -0.597331   0.701574   0.797353   2.76955    -2.2246   
C  2.15692  -0.933834   1.97645   -1.46976    0.0502506  -0.187051 
C  3.44948  -0.864995   2.38285    0.747489   0.024117    0.294767 
C  4.39538  -0.372575   1.50807    0.161661  -0.265302   -0.171263 
N  5.72574  -0.206222   1.95385    0.920851   1.04053    -0.535205 
O  5.8988    0.0559579  3.12295    0.102516  -0.347944    0.423775 
O  6.61106  -0.184549   1.10791   -0.322376  -0.296833    0.370542 
C  4.08137  -0.0371873  0.191945  -0.0699996 -0.917021    0.712556 
C  2.78756  -0.216092  -0.198614   0.122019  -0.00524059 -0.604909 
C -2.2379    0.135446  -0.991494  -1.0108    -0.0807225  -0.356632 
C -3.47366   0.186187  -1.59705   -0.349727   1.13928     0.166287 
H -6.82559   2.23261   -1.28108    0.179676  -0.00377253  0.129286 
H -7.00782   1.12141   -2.63971   -1.26614    0.857412   -1.39657  
H -5.57148   2.20435   -2.57737   -0.424355  -0.986494    0.741084 
H -7.01883  -1.28328   -0.501351   0.212251   0.620459    0.0899695
H -7.39734  -0.630491  -2.10135   -1.94625    0.142465   -0.729492 
H -6.12369  -1.66874   -1.95517    0.80744   -0.407444    0.0687099
H -5.34084   0.207168   1.13052   -0.872181   0.23026     0.94107  
H -3.17652   0.237921   2.25957    0.0499008  0.31331    -0.0117347
H -0.196362  1.66581    0.630352  -0.242575  -0.387647   -0.262902 
H  0.179292 -1.17655   -0.428738  -0.797077  -0.590425   -0.108621 
H  1.41106  -1.21255    2.66572   -0.759972  -0.355176    0.715941 
H  3.71443  -1.15149    3.38727    0.145871   0.035705    0.0268707
H  4.86457   0.24624   -0.45727    0.504279   0.395678   -0.524685 
H  2.5304   -0.0338465 -1.2377    -0.0503561  0.131558    0.185561 
H -1.3426    0.0972808 -1.60417   -0.516327  -0.170932   -0.274188 
H -3.6099    0.423728  -2.63989    0.271735  -0.655992   -0.327208 
36
Energy=-232.264801888 Properties=species:S:1:pos:R:3:forces:R:3
C -5.29954   2.96762   -2.23892  -0.425592  -0.0396073 -0.842862  
N -5.35636   2.33358   -0.970026 -1.51342    0.0973617 -0.335308  
C -6.54468   2.46374   -0.14786   0.53974    1.13581   -0.532598  
C -4.30754   1.59326   -0.554285  1.62878   -2.22145    1.27822   
C -3.37028   2.01387    0.407142 -1.21952   -0.641863  -0.175128  
C -2.33357   1.2268     0.83606   0.186707  -0.30222    0.150819  
C -2.16162  -0.0709968  0.337104 -0.469028   1.11983   -0.863909  
C -0.922564 -0.795236   0.510747  0.963735  -1.4153     0.324924  
C  0.381962 -0.396082   0.418492 -1.94272   -0.214527  -0.287969  
C  1.5742   -1.21467    0.44048   0.323188   1.31694    0.38669   
C  1.62745  -2.5866     0.458157 -0.821206   0.0811539  0.0240488 
C  2.79761  -3.26126    0.585317  0.588575  -0.476269   0.275753  
C  3.96045  -2.54415    0.775105 -0.371982  -0.0645894 -0.0117866 
N  5.15066  -3.26241    1.03398   1.9943     0.566767  -0.17219   
O  5.3478   -3.66837    2.15729  -0.332913  -0.377235  -0.021534  
O  5.99222  -3.27085    0.144268 -0.526806  -0.264703   0.290897  
C  3.98322  -1.15072    0.742041 -0.279836  -1.13456   -0.469282  
C  2.79673  -0.519358   0.513761 -0.407712   0.751055  -0.070164  
C -3.16755  -0.529516  -0.557233  1.00584   -0.381403   0.171625  
C -4.20453   0.264606  -0.993615  1.05697    0.728384  -0.571527  
H -4.28586   3.05061   -2.65865  -0.309531  -0.245676   0.38213   
H -5.63343   3.91987   -1.92224  -0.476174   1.76501   -0.916591  
H -5.97699   2.55986   -3.0501    0.463917   0.10692    0.755671  
H -7.54022   2.30919   -0.587853  0.606643  -0.278642  -0.406073  
H -6.39446   1.8464     0.678023 -0.0578154 -1.51213    1.19765   
H -6.55259   3.44552    0.304775 -0.251865   0.976486  -0.010169  
H -3.6112    2.90752    0.900947  0.159368   1.26572    0.437763  
H -1.68658   1.59214    1.62593   0.116413  -0.0084011 -0.241035  
H -1.12546  -1.85885    0.713656  0.317368   0.231803  -0.247995  
H  0.55638   0.647207   0.231058  0.0594658  0.322942  -0.00769266
H  0.722208 -3.1229     0.413471 -0.85508   -0.587653  -0.187079  
H  2.80155  -4.3388     0.580231  0.115723  -0.0683306  0.0408462 
H  4.91627  -0.659646   0.800914  0.601524   0.531367   0.165246  
H  2.79702   0.561403   0.408841 -0.0646337 -0.124447   0.135095  
H -3.04962  -1.52837   -0.965604 -0.0566442  0.0365893  0.0421063 
H -4.77569   0.0523734 -1.88313  -0.34579   -0.675139   0.311399  
36
Energy=-229.835795079 Properties=species:S:1:pos:R:3:forces:R:3
C  0.192786  -4.91674  -2.26006    0.429769   -0.602474    0.459079 
N -1.0414    -4.52501  -1.67759   -0.431381    0.250167    0.536672 
C -2.08818   -5.46458  -1.31339    0.98898    -0.493831    0.185697 
C -1.27387   -3.21385  -1.45907   -0.777744    2.81459     1.27926  
C -2.11427   -2.41323  -2.25434   -0.0310037  -0.744361    1.41728  
C -2.35933   -1.09128  -1.98859   -0.0628624   1.66343     0.300992 
C -1.78305   -0.462204 -0.877301   4.55668     0.929701    2.44408  
C -0.888615   0.916061 -0.391394  -4.8566      0.36381    -1.70118  
C -0.917305   1.43365   0.873874   0.740117   -0.981866   -1.61675  
C -0.919269   2.82659   1.26712   -0.662442   -0.597856    0.630426 
C -0.29946    3.89885   0.674304   0.267587   -0.49146    -0.558441 
C -0.474304   5.16884   1.11835    0.255451    0.665272    0.127775 
C -1.24178    5.37871   2.24502    0.408136    0.149411    0.501613 
N -1.2849     6.66398   2.83799   -1.07591     0.888615   -1.24018  
O -2.01707    6.78677   3.7942     0.129729    0.298528    0.847496 
O -0.778086   7.60326   2.23734    0.287692   -0.422825    0.461016 
C -1.9205     4.34035   2.88095    0.384408    0.189741   -1.02058  
C -1.79199    3.09601   2.33911   -0.178078   -0.762       0.380347 
C -1.01682   -1.2986   -0.0198058  0.0407385  -0.649234   -0.148698 
C -0.764729  -2.62484  -0.291691   0.68808     0.240087   -0.888925 
H  0.602532  -4.20356  -2.99088   -0.398276   -0.0101578   0.393252 
H -0.175383  -5.77101  -2.76326    0.791122   -1.45593    -1.07929  
H  1.0287    -5.20388  -1.55154   -0.743541    0.276381   -0.34336  
H -2.99777   -5.16291  -0.774654   0.789373    0.708812   -0.389214 
H -2.31822   -5.91748  -2.22318   -1.38281    -0.994355   -1.76952  
H -1.65425   -6.28458  -0.758293   0.330557   -0.222097    0.80475  
H -2.67668   -2.93434  -2.97032   -0.518575   -0.26913    -1.17064  
H -3.06771   -0.551987 -2.60773    0.259562    0.0982583  -0.153941 
H -0.943495   1.61748  -1.2391     0.412031   -0.149173    0.390282 
H -0.85155    0.732279  1.6849    -0.643777    0.0253422   0.470292 
H  0.363708   3.71523  -0.122925   0.5824     -0.15086    -0.906105 
H  0.0173215  5.98694   0.618203   0.00528621  0.153794    0.133345 
H -2.56614    4.57584   3.68276   -0.388233    0.00243648  0.692591 
H -2.36815    2.28208   2.76878    0.172385    0.0265942  -0.0450437
H -0.55119   -0.830842  0.842041  -0.0914272  -0.697522   -0.147074 
H  0.0457919 -3.17525   0.158432  -0.277417   -0.0498399   0.722708 
36
Energy=-233.478912943 Properties=species:S:1:pos:R:3:forces:R:3
C  4.18705   4.01103  -2.84819   -0.872675  -0.0416941 -0.619865 
N  4.61326   2.85465  -2.12756   -0.734966  -0.372095   0.894846 
C  6.00774   2.66966  -1.93325    0.801346  -0.374403  -1.03455  
C  3.69945   1.95836  -1.5861    -0.589856   0.940379   0.786725 
C  2.46729   2.41585  -0.969631   2.0386     0.592097  -1.02865  
C  1.61124   1.5833   -0.338099   0.493995  -0.497087   0.0842921
C  1.91939   0.222995 -0.230437  -0.0833758 -0.172904  -0.281582 
C  1.04902  -0.732191  0.40286   -0.270274   0.704126  -0.440899 
C -0.287331 -0.62292   0.4257    -0.835073  -1.48471    0.823818 
C -1.176    -1.60033   1.07976   -0.138389   0.372479  -0.22355  
C -0.707896 -2.54709   1.98253   -0.24146    0.226547   0.441618 
C -1.54645  -3.34467   2.72404    0.31139   -0.162178   0.0694724
C -2.90814  -3.24895   2.53535   -1.16108    0.0578839 -0.984334 
N -3.77445  -4.03079   3.37635   -0.0147611  0.569635   0.1297   
O -3.24604  -4.85459   4.09351   -0.0556018 -0.317998   0.0673124
O -4.96323  -3.76117   3.39713    0.201277  -0.128928  -0.248685 
C -3.45513  -2.42736   1.51394    0.579269   0.157102   0.893869 
C -2.5626   -1.567     0.864788  -0.853064  -0.864673   0.173177 
C  3.10697  -0.222636 -0.805011  -0.0700589 -1.27264   -0.011098 
C  3.98621   0.602205 -1.45648    0.509996  -0.168685  -0.364793 
H  4.44935   3.77149  -3.9035    -0.123912   0.865692   0.264293 
H  4.56778   5.01065  -2.52293    0.129679  -0.957763  -0.122459 
H  3.08393   4.04491  -2.7606     0.527641   0.164427  -0.331465 
H  6.15539   1.86331  -1.23537    0.228277  -0.142831   0.305668 
H  6.57675   2.41611  -2.87414   -0.58471    0.0686222  0.454642 
H  6.46928   3.57949  -1.56808    0.0256845  0.281594   0.285847 
H  2.32545   3.4891   -0.915234  -0.184811  -0.122583  -0.153154 
H  0.800968  2.00737   0.19022   -0.826469   0.138214   0.316761 
H  1.56626  -1.57758   0.790892   0.021998  -0.548487   0.310667 
H -0.866187  0.124077 -0.0627558  0.207767   0.714415  -0.334597 
H  0.3133   -2.4975    2.22796    1.06478   -0.344252   0.170867 
H -1.18154  -4.0452    3.46868    0.0506863  0.221897  -0.107658 
H -4.55902  -2.43733   1.39524    1.05443    0.196069  -0.103613 
H -2.96954  -0.898685  0.142026  -0.146424   0.418034  -0.396594 
H  3.30911  -1.31606  -0.80945   -0.063676   0.866323   0.190248 
H  4.88991   0.14547  -1.8793    -0.396177   0.418378   0.123717 
36
Energy=-231.95683711 Properties=species:S:1:pos:R:3:forces:R:3
C  3.73572   3.48216   -3.92814   0.35021   -1.02772   -1.13063  
N  2.38463   3.20246   -3.55226   0.275763  -0.483944   1.03522  
C  1.3456    3.98161   -4.12699  -1.19593   -0.276843  -0.11129  
C  2.10799   2.21322   -2.61607   0.309163  -1.05005   -0.382123 
C  2.79759   0.935965  -2.64068  -0.557446   2.26492   -1.04881  
C  2.47718  -0.0853282 -1.8166   -1.18504   -0.424864   0.531298 
C  1.41684   0.0573752 -0.915325 -0.856418   1.99378    1.35237  
C  0.957337 -0.793803   0.180443  0.597701  -1.30098    0.0160199
C  0.701548 -0.570821   1.4778    1.16258   -0.859848   1.74661  
C  0.668417 -1.50926    2.70731  -1.12567   -1.12955   -2.75899  
C -0.435292 -1.39133    3.54301  -0.0183993 -0.165837  -0.260484 
C -0.906377 -2.43515    4.30303   0.0394129  0.18484    0.470705 
C -0.234176 -3.63799    4.28555   0.868393  -0.281223  -0.224765 
N -0.840914 -4.73519    4.99333   1.05288   -0.562893   0.626369 
O -0.94811  -5.78931    4.40212  -0.166275   0.10811   -0.139672 
O -1.07525  -4.58454    6.18022  -0.325626   0.239749  -0.487528 
C  0.99484  -3.78588    3.58903  -1.15757    0.0935855  0.0970304
C  1.36744  -2.72542    2.75545   0.127604  -0.501798   0.735719 
C  0.739039  1.27362   -0.895321 -0.33998    0.560553   0.827777 
C  1.0514    2.32527   -1.71648  -0.27539    0.683698  -0.197782 
H  4.28935   2.56453   -3.62596   0.229809   1.11553   -0.223626 
H  4.24143   4.42259   -3.5967   -0.715452  -0.64911    0.289342 
H  3.69069   3.51577   -5.03382   0.651237   0.0501863  0.169528 
H  1.76511   4.648     -4.86114   0.0765882  0.288978  -0.147412 
H  0.552903  3.36339   -4.63963   0.774273   0.17703    0.34398  
H  0.811998  4.53922   -3.3664   -0.132422   0.512054   0.108873 
H  3.49996   0.783299  -3.45204   0.125396  -0.0738939  0.293921 
H  2.94003  -1.02087   -1.97791   0.512455  -0.825959   0.198056 
H  0.821745 -1.74365   -0.280197  0.177023  -1.46391    0.611102 
H  0.68557   0.376014   1.96248   0.217747   1.23535   -0.533243 
H -1.02322  -0.52757    3.42558  -0.625642   0.992206   0.191707 
H -1.80081  -2.35822    4.91332   0.0910447  0.125128  -0.223266 
H  1.49887  -4.77271    3.6587   -0.239005   1.0273    -0.27982  
H  2.25325  -2.84922    2.17699   0.388199  -0.0120737 -0.432081 
H -0.037982  1.42786   -0.115     0.505701  -0.186034  -0.805049 
H  0.457237  3.24193   -1.61283   0.383083  -0.376481  -0.259065 
36
Energy=-232.273761486 Properties=species:S:1:pos:R:3:forces:R:3
C -2.49689    -0.140458   -4.56228  -0.177116   0.951333   0.145345 
N -2.06739    -1.01442    -3.51826   0.946539   0.616451   0.201062 
C -2.66135    -2.30129    -3.42993  -1.16931   -0.462661  -0.491055 
C -1.06009    -0.642511   -2.63587   0.992695   0.0257937 -0.889221 
C  0.101283    0.103058   -3.08628  -2.12122   -1.23825   -0.538392 
C  1.14818     0.385133   -2.28053   0.592641  -0.59558    1.06745  
C  1.15249    -0.0793638  -0.960985 -1.6335    -0.42235    2.1546   
C  2.03855     0.156007    0.184048  1.26192    0.334797  -0.609854 
C  1.86955     0.228226    1.5124   -0.327409   0.638662   0.888534 
C  2.76016     0.600836    2.66544   1.5308     0.263063  -1.47112  
C  3.89317    -0.19686     2.7677    0.529885   0.516967  -0.0008277
C  4.98705     0.159519    3.51971   0.243276  -0.33888    0.241908 
C  4.95077     1.32777     4.24967  -0.932472   0.944279   0.868829 
N  6.13042     1.73445     4.96532   0.20886    0.228009  -0.44461  
O  6.93043     0.862518    5.23348   0.105524  -0.0621411  0.21601  
O  6.31058     2.92201     5.174    -0.357131  -0.333569   0.100241 
C  3.7684      2.11075     4.32995   0.789651  -0.466845  -0.712843 
C  2.7274      1.75342     3.46573   0.0334174 -0.0641282  0.646409 
C  0.0497608  -0.809052   -0.524394 -0.81055   -0.0635598  0.759502 
C -1.026      -1.10056    -1.32164  -0.577183  -0.366      0.160761 
H -3.57762     0.00867155 -4.33944   0.375683   0.163233  -0.830853 
H -2.31045    -0.443004   -5.62232  -0.22139   -0.199357   0.827359 
H -1.97136     0.82152    -4.40703  -0.439269  -0.311565  -0.211295 
H -2.82789    -2.54103    -2.39366  -0.12574   -0.387426   0.265941 
H -3.65069    -2.39155    -3.96509   0.841665   0.545526   0.504518 
H -2.02624    -3.04518    -3.89623   0.315488  -0.414463  -0.0195358
H  0.158649    0.309777   -4.1488   -0.0319497  0.255663   0.17498  
H  2.00692     0.822562   -2.71264   0.743078   0.644213  -0.154401 
H  2.99283     0.228209   -0.281698  1.3834     0.759919   0.526541 
H  0.970065    0.0287629   2.0442   -1.47009   -0.0172897 -0.533569 
H  3.96783    -0.996029    2.08852   0.102546  -1.06134   -0.429564 
H  5.89295    -0.437541    3.55525  -0.162215   0.0668098 -0.143073 
H  3.80438     3.01465     4.97369  -0.332956  -0.780547  -0.7004   
H  1.85936     2.37078     3.46812  -0.503069   0.340811  -0.136184 
H  0.00227877 -1.09527     0.549046  0.0662728  0.0192707 -1.05477  
H -1.84591    -1.6765     -0.874317  0.32923    0.271148  -0.378423 
36
Energy=-232.256657209 Properties=species:S:1:pos:R:3:forces:R:3
C -0.171848  -4.68703  -3.25643    0.484636  -1.62183   -0.332911 
N  0.0924269 -4.37173  -1.88659   -0.427465   2.5598     0.180154 
C  0.208379  -5.40044  -0.914338   0.810802  -0.288903   0.296134 
C  0.235368  -3.03484  -1.53464    1.10221    0.546485  -0.340738 
C  0.956625  -2.10342  -2.38303   -0.917827  -2.54034    0.41943  
C  1.20816   -0.826616 -2.02067    0.0187554  0.641842   1.2855   
C  0.79608   -0.368201 -0.764872   0.199901  -1.06329    1.24352  
C  1.01939    0.886817 -0.0334729  1.34599    0.222189  -1.23322  
C  1.98462    1.24811   0.824483  -2.20845    0.84355   -0.464691 
C  1.97048    2.6552    1.3168     1.61068    0.277367   0.092888 
C  1.07047    3.30351   2.15356    0.385433  -0.872171  -0.115483 
C  1.33599    4.52423   2.72668    0.0352858  0.27836    0.0991529
C  2.51699    5.16713   2.4252     0.465212  -0.275628  -0.882226 
N  2.79037    6.38943   3.13415    1.05886    0.884022  -0.497251 
O  3.30471    6.30896   4.23013   -0.428415  -0.187369  -0.0898324
O  2.60607    7.43519   2.5352    -0.194009  -0.407079   0.248518 
C  3.41078    4.64885   1.4505    -0.454865   0.173001   1.12289  
C  3.13698    3.35955   0.980411   0.0547726  1.39914    0.157503 
C  0.117247  -1.25913   0.0624727 -0.707234   0.40965    0.650072 
C -0.155224  -2.55579  -0.287183  -0.467058  -0.412971   0.123798 
H  0.766084  -5.2162   -3.53949   -0.613214   0.127921  -0.987107 
H -0.467175  -3.90239  -3.99611    0.558379  -0.323414   1.2129   
H -0.995788  -5.42593  -3.22778    0.194656   0.096027  -0.405642 
H -0.344478  -6.26491  -1.24006   -0.282424  -0.377466   0.0017484
H  1.27288   -5.72542  -0.72837   -0.557997   0.263481  -0.416307 
H -0.149087  -5.0603    0.0503826 -0.22941   -0.0833373  0.062823 
H  1.41246   -2.51793  -3.27486   -0.271188   0.178102  -0.0694493
H  1.84299   -0.248951 -2.63612    0.354186   0.726011  -0.499833 
H  0.374405   1.58896  -0.506517  -0.451321   1.16341    0.412837 
H  2.74283    0.616209  1.22133    0.229465  -0.386278   0.0462609
H  0.254163   2.73577   2.49538   -1.14069   -0.374954   0.177561 
H  0.655997   5.00437   3.42343    0.0167255 -0.305195  -0.0861511
H  4.32004    5.24694   1.23078   -0.742461  -0.782013  -0.022151 
H  3.83433    2.93208   0.298074   0.338618  -0.314477  -0.298986 
H -0.298952  -0.873263  1.01868    0.551573  -0.364652  -0.625947 
H -0.703205  -3.17081   0.437755   0.277896   0.191007  -0.465762 
36
Energy=-232.201144664 Properties=species:S:1:pos:R:3:forces:R:3
C  5.1991   -3.95334    1.83001   -0.522294  -0.747249  -0.19211   
N  4.61307  -2.70814    2.20993   -0.5591     0.492282  -0.959334  
C  5.17256  -2.02552    3.32257    0.509832   1.04926   -0.00478141
C  3.55632  -2.16135    1.49169    0.578796   0.315946  -1.25244   
C  3.50322  -2.24659    0.0434347  1.25038   -0.559348   2.26704   
C  2.55035  -1.63326   -0.691871  -0.895045   1.0085     0.260428  
C  1.58208  -0.848579  -0.056502   0.370646   1.29546    1.11865   
C  0.494258  0.0210795 -0.533828   0.716086  -0.140993  -1.71796   
C  0.370209  1.35392   -0.614094  -2.57931    0.594158   1.01896   
C -0.961864  2.09075   -0.917379   1.4805    -1.87459   -1.854     
C -1.10351   3.47286   -0.93057    0.590077  -0.493855  -0.205729  
C -2.01013   4.11893   -1.73665   -0.468645   0.270391   0.0585815 
C -2.85617   3.37465   -2.52989   -0.400315  -1.57633   -0.136468  
N -3.73393   4.04676   -3.45069    0.044545   0.782518  -0.390337  
O -4.59977   4.73182   -2.9475    -0.144712  -0.0562374 -0.0204527 
O -3.51044   3.98908   -4.64778   -0.0636459 -0.420542   0.665594  
C -2.88747   1.957     -2.44745    0.535399   0.906976  -0.221613  
C -1.876     1.35682   -1.68919   -1.43437    0.454887  -0.223382  
C  1.63422  -0.74795    1.33138   -0.806995   0.161868   0.61387   
C  2.58675  -1.36706    2.09769    0.0418543 -0.292477   0.644799  
H  5.08202  -4.57687    2.74509    0.602848  -0.20596   -0.676299  
H  6.24548  -3.95339    1.43621   -0.596977   0.287878   0.551571  
H  4.55747  -4.37676    1.03332    0.377507  -0.0368349  0.423337  
H  5.67611  -2.73227    3.95975    0.125662  -0.223637   0.344823  
H  5.92109  -1.23226    3.03309   -0.368653  -0.629889  -0.0332072 
H  4.4059   -1.49385    3.87368   -0.0804621 -0.0807495  0.264923  
H  4.35073  -2.71581   -0.442888  -0.259572  -0.157578  -0.0256122 
H  2.64979  -1.64005   -1.74333   -0.193578  -0.0616617 -0.921964  
H -0.147051 -0.651142  -1.05308   -1.29422    0.0418766 -0.264357  
H  1.05508   2.07379   -0.234096   0.800439  -0.0572911  0.378725  
H -0.352891  4.02662   -0.44534    0.591478   0.783707   0.709972  
H -2.08226   5.2009    -1.78684    0.204057  -0.177172   0.0937064 
H -3.62732   1.43051   -3.08633    0.817986   0.184936   0.692747  
H -1.84787   0.292154  -1.67136    0.0731125 -0.459742  -0.0523587 
H  0.811236 -0.208363   1.84906    0.804257  -0.211199  -0.417203  
H  2.53118  -1.22706    3.1846     0.15243   -0.167307  -0.538125  
36
Energy=-232.520385395 Properties=species:S:1:pos:R:3:forces:R:3
C  6.39872  -2.55537    1.31034  -0.153358   -0.553984    -1.37362   
N  5.48599  -1.55544    1.76516  -0.484343    0.669547     0.057584  
C  5.86957  -0.812614   2.91321  -0.848348    1.2545       0.543555  
C  4.27912  -1.31316    1.11991   0.534557    0.258055    -1.25081   
C  4.18515  -1.30683   -0.32877   1.36932    -0.295225     2.1169    
C  3.05576  -0.968061  -0.98796  -1.12683     0.650668     0.280947  
C  1.92506  -0.569656  -0.26701  -0.816433    1.13771      1.96508   
C  0.575532 -0.0878108 -0.615953  1.28027    -0.227939    -1.62019   
C -0.143923  0.995713  -0.289382 -0.582521   -1.32342     -0.950358  
C -1.45053   1.22559   -0.944431 -0.00142029  1.11277      0.228376  
C -2.45191   0.290825  -1.17664   0.314808    0.159845     0.521429  
C -3.70815   0.640499  -1.61107  -0.193298   -0.0674349    0.0319693 
C -3.98292   1.96333   -1.88235   0.586677    0.703416    -0.381431  
N -5.33696   2.2901    -2.24331  -0.0458195   1.17866     -0.200957  
O -6.21285   2.05958   -1.43593   0.168314   -0.408904    -0.119479  
O -5.50734   2.8877    -3.2922    0.0830254  -0.266392     0.186023  
C -2.96575   2.95338   -1.83087  -0.757108   -0.689741     0.419497  
C -1.73963   2.5559    -1.28601  -1.00451     0.384266    -0.788295  
C  2.0105   -0.557373   1.12282  -0.471737   -0.149525     0.873893  
C  3.14283  -0.903945   1.81242   0.226563   -0.212855     0.805735  
H  5.79714  -3.49193    1.28195   0.89484     0.0659829   -0.0245758 
H  7.37119  -2.68077    1.84753  -1.23335     0.292076    -0.0692918 
H  6.64292  -2.2644     0.270444  0.336223   -0.585432     0.13996   
H  6.94412  -0.766755   2.96093   0.354144    0.0138887    0.126026  
H  5.48178   0.247089   2.91198   0.284667   -0.868555    -0.321837  
H  5.46607  -1.25331    3.81717   0.0821968  -0.243517     0.567976  
H  5.11137  -1.45424   -0.87222  -0.252057   -0.2477      -0.0556942 
H  3.10178  -0.868465  -2.03842  -0.204195   -0.057862    -0.935272  
H  0.312832 -0.735277  -1.4188   -1.31604    -0.126305    -0.759404  
H  0.135861  1.751      0.405554  0.410019    0.19696      0.331136  
H -2.27852  -0.682214  -0.817943  0.188116   -1.19372      0.00539039
H -4.50614  -0.0841362 -1.73953   0.24223     0.000401059  0.176064  
H -3.25539   3.98933   -2.10593   0.567492   -0.866366     0.295045  
H -0.988528  3.30383   -1.18082   0.420013    0.34526      0.143668  
H  1.08749  -0.337893   1.70276   0.853574    0.0336267   -0.446515  
H  3.09931  -0.866194   2.9082    0.294318   -0.0727476   -0.518528  
36
Energy=-232.210618872 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73302  -0.579512   2.00076   -0.124047  -1.49167   -0.540721  
N  5.92028   0.335487   1.26293   -0.993016   0.435437   0.783094  
C  6.50958   1.56523    0.866535  -0.640548   1.43326    0.357043  
C  4.59832   0.041419   0.950636   0.23669   -0.954192  -0.673721  
C  4.20419  -1.28269    0.504615   1.8344     1.5655     0.742793  
C  2.952    -1.57301    0.0892232 -1.0601     0.645989  -0.509314  
C  1.98443  -0.563624   0.0454516 -1.04567    2.63923    0.148781  
C  0.54939  -0.495747  -0.2844     1.23456   -1.71959   -0.686599  
C -0.35402   0.479625  -0.459862  -1.5103    -1.34956    1.47409   
C -1.83643   0.0975109 -0.489429   1.20611    0.287196  -2.26803   
C -2.91909   0.640558   0.191332   0.754522   0.454752  -0.283539  
C -4.20771   0.563308  -0.280478  -0.0960743 -0.121613   0.255596  
C -4.45715  -0.124179  -1.44843    0.245788  -0.540144  -0.598814  
N -5.7918   -0.0613855 -1.9853    -0.0224761 -1.22322    0.339526  
O -5.92888  -0.398362  -3.14281   -0.0840766  0.265538  -0.290854  
O -6.71359   0.175532  -1.2234     0.328852   0.35758   -0.204848  
C -3.43054  -0.847591  -2.11194   -0.404396   0.869312   0.208699  
C -2.1274   -0.647184  -1.64301   -1.52518   -0.911432  -0.201234  
C  2.35736   0.713508   0.456453   0.0805841  0.992168   0.72301   
C  3.61901   1.02897    0.888363   0.170022   0.65606    0.23116   
H  6.00535  -1.24335    2.52006    0.884659   0.241333   0.0589087 
H  7.52683  -0.187985   2.68382   -1.07433    0.156903  -0.505183  
H  7.24734  -1.16884    1.21727    0.333724  -0.361808   0.558066  
H  6.69391   1.53279   -0.19366    0.287115   0.227978  -0.607041  
H  5.86529   2.46809    1.07414    0.395152  -0.807729  -0.185807  
H  7.42938   1.7519     1.40809    0.197522  -0.184828   0.00329905
H  5.00093  -2.00797    0.385829  -0.194504  -0.0693182  0.267726  
H  2.77477  -2.52381   -0.335106  -0.385544  -0.880426  -0.200111  
H  0.346601 -1.51731   -0.503655  -1.51739   -0.769089   0.0440581 
H -0.172498  1.52554   -0.39066    0.140514   0.444707   0.218147  
H -2.69556   1.28979    0.987614   0.0638013  0.518298   1.11228   
H -5.04526   1.03506    0.223862   0.264424   0.0310795 -0.0301353 
H -3.71932  -1.41282   -3.02291    0.527868   0.472858   0.785188  
H -1.34001  -1.13203   -2.17175    0.437948  -0.123508  -0.264043  
H  1.56908   1.49535    0.518072   0.922039  -0.624293  -0.14148   
H  3.80377   2.06575    1.1966     0.131362  -0.562761  -0.119992  
36
Energy=-232.336468019 Properties=species:S:1:pos:R:3:forces:R:3
C -1.98028    4.70799    1.57771    -0.777395  -0.322211   0.452914 
N -1.52711    4.10572    0.365048    0.708992  -0.731883   0.821899 
C -1.62393    4.84663   -0.842585   -0.317286   1.2208    -0.258521 
C -0.955427   2.83894    0.370032    1.21362    0.163893   0.681357 
C -0.0707515  2.41376    1.43966    -1.58562    1.96829   -1.01439  
C  0.586852   1.23392    1.42078     0.346969  -0.588392  -1.1014   
C  0.452789   0.382891   0.318629    0.110157   0.755255  -0.511323 
C  1.17592   -0.846676   0.00996251  1.56486   -0.540196   1.13274  
C  2.50493   -1.00971   -0.0636777   0.857543  -0.689471  -1.32741  
C  3.43053   -2.17169   -0.442115   -2.3763    -1.13971    0.435232 
C  4.0452    -2.77648    0.647331   -0.27847   -0.231636  -0.134167 
C  4.50721   -4.07056    0.615533    0.270384  -0.0843963  0.191582 
C  4.41126   -4.79131   -0.555065    0.173817   0.238475  -1.06562  
N  4.82603   -6.16847   -0.517756   -0.391092  -0.395256  -0.925837 
O  4.42605   -6.85697    0.397757    0.253704   0.264731   0.200609 
O  5.46276   -6.58923   -1.46847    -0.0436805  0.198702   0.26439  
C  3.94998   -4.1893    -1.75602     0.113656  -0.366738   1.03269  
C  3.40083   -2.90771   -1.63684     0.531769  -0.399694  -0.214292 
C -0.381427   0.789302  -0.719629   -0.433964  -1.15716   -0.419812 
C -1.06368    1.97774   -0.718449   -0.570971   0.320161  -0.29812  
H -2.96565    5.13566    1.28446     0.522871   0.209797   0.782357 
H -1.31995    5.45117    2.08921    -0.327252  -0.284458  -0.683329 
H -2.15576    3.88642    2.29877    -0.0418797  0.474508  -0.159548 
H -2.27315    4.3266    -1.52605    -0.274171  -0.0557636 -0.599602 
H -2.03175    5.8905    -0.710771    0.238929  -1.12677    0.275316 
H -0.642685   4.98672   -1.28042     0.320327  -0.103606  -0.341983 
H  0.1525     3.1513     2.20198    -0.223961  -0.218357   0.12355  
H  1.30499    1.0507     2.17324     0.489065  -0.447132   0.669334 
H  0.497039  -1.66289    0.085452   -0.106471  -0.94826   -0.646167 
H  3.23766   -0.24084   -0.00345041 -0.248449   1.46922    0.333947 
H  3.96827   -2.27491    1.56823     0.274772   0.541264   1.01406  
H  4.93743   -4.56027    1.48357    -0.195051   0.186562  -0.0300789
H  3.94325   -4.82273   -2.66787    -0.104111   0.835941   0.68873  
H  2.99154   -2.46985   -2.5174     -0.379985   0.265586  -0.386499 
H -0.569605   0.0751823 -1.55094     0.36214    0.637162   0.513625 
H -1.7003     2.19649   -1.585       0.322526   0.0807428  0.503767 
36
Energy=-232.253603858 Properties=species:S:1:pos:R:3:forces:R:3
C  5.01828   4.34036   -0.497665   0.797816   1.15025   -0.72252   
N  4.3116    3.53295   -1.44246   -1.15752   -1.77133    1.47683   
C  4.4405    3.76034   -2.83825   -0.378513   1.29735   -0.303881  
C  3.52558   2.49017   -0.966682   0.725006  -0.832185   0.473992  
C  3.95978   1.66337    0.144801   0.471157   1.80909   -1.679     
C  3.27383   0.576572   0.56091   -0.694167  -0.901174  -0.67015   
C  2.11036   0.190872  -0.113302  -1.89513    1.16982   -1.12122   
C  1.09919  -0.817463   0.199032   0.973467  -0.388412   0.60197   
C -0.238097 -0.78638    0.293866  -0.653142  -0.956971   2.51417   
C -1.01716  -1.80937    1.15393    1.24118   -0.566574  -2.98397   
C -2.31254  -1.67308    1.63758    0.236271   0.296841  -0.640247  
C -3.13944  -2.74827    1.85961   -0.0709117  0.167175   0.279864  
C -2.65872  -4.0224     1.64867    0.610163  -0.628366  -0.251491  
N -3.58334  -5.12194    1.74586    0.345804   0.156143   1.08311   
O -3.09119  -6.23073    1.76902   -0.0958482 -0.418797  -0.350741  
O -4.76326  -4.8881     1.94442    0.299417   0.0571364 -0.395107  
C -1.29676  -4.25115    1.31665   -0.724996   0.408666  -0.185745  
C -0.535074 -3.11918    1.00567   -0.513416  -1.43017    1.03535   
C  1.69447   0.968778  -1.19078   -0.998138   0.391231  -0.299509  
C  2.37014   2.0789    -1.62545   -0.137927   0.435748  -0.548522  
H  5.97327   4.51596   -1.04266   -0.0196948  0.308085   1.01135   
H  5.1763    3.99665    0.554421  -0.246378  -0.172606  -1.2823    
H  4.46582   5.29814   -0.441715   0.373392   0.0325226  0.217585  
H  3.89753   2.99443   -3.36514    0.014791  -0.225032  -0.224152  
H  4.04463   4.7591    -3.18337    0.0728781 -0.612979   0.447479  
H  5.4833    3.75985   -3.13277    0.418302  -0.185738  -0.0732358 
H  4.94371   1.87525    0.547214  -0.2594     0.0376085  0.202748  
H  3.7162   -0.042597   1.29332    0.095792  -0.510662   0.83949   
H  1.66787  -1.70598    0.340179  -0.191173  -1.07344    1.01517   
H -0.868809  0.0294631  0.0325814  0.0619396  0.796996  -0.0633485 
H -2.71245  -0.700668   1.64183   -0.513389   1.06001    0.354926  
H -4.16914  -2.63776    2.185      0.186719   0.137891  -0.153521  
H -0.974824 -5.30799    1.20628   -0.0627355  1.06239   -0.00201155
H  0.469976 -3.28015    0.691691   0.378668  -0.0812558 -0.257549  
H  0.719599  0.725818  -1.66728    0.930217   0.0924158  0.247406  
H  1.95042   2.62421   -2.48016    0.379504  -0.111677   0.406776  
36
Energy=-232.121579672 Properties=species:S:1:pos:R:3:forces:R:3
C -2.70268    3.7394    1.80024  -0.648725    0.777764   1.39147  
N -1.28271    3.90126   1.7369    0.330808   -1.64332   -1.39327  
C -0.659708   5.09672   2.18354  -0.547507    0.884803   0.627529 
C -0.521361   2.86126   1.21696   0.0183939  -0.920764   0.795104 
C -0.814284   1.47638   1.53922  -0.601547    2.47924    0.442563 
C -0.0310169  0.450326  1.14109   0.789574    0.300809  -0.28297  
C  1.13623    0.710129  0.415139 -0.60968     0.671392  -0.737345 
C  1.98873   -0.316651 -0.127133 -0.182326   -1.44664   -0.522465 
C  1.57413   -1.35586  -0.866354  0.0118761  -2.04774    0.509343 
C  2.17774   -2.70764  -1.2632    2.15575     1.51037    0.600022 
C  2.63861   -2.75207  -2.5732    0.282588   -0.0681577  0.319766 
C  3.60471   -3.63586  -2.99112   0.175692   -0.40567   -0.371539 
C  4.10705   -4.55666  -2.09739  -0.364385   -0.29379    1.57362  
N  5.19999   -5.40407  -2.4953    0.520365   -0.134387  -0.890588 
O  4.88262   -6.46747  -2.98585   0.0684194  -0.176777   0.228834 
O  6.34407   -4.98695  -2.43677  -0.77558    -0.0511131  0.305343 
C  3.56795   -4.685    -0.789566  0.496536    0.505491  -0.996566 
C  2.6627    -3.69493  -0.391389 -0.00706173 -0.565174  -0.195624 
C  1.43396    2.03685   0.114724  0.905267   -0.149747  -0.857755 
C  0.650472   3.09241   0.501731  0.0359829   0.639015  -0.0512829
H -2.83363    3.32483   2.82535  -1.06754    -0.0553991 -0.520689 
H -3.26993    3.16699   1.02528   1.13844     0.212586   0.547191 
H -3.0982     4.77336   1.78751  -0.2401     -0.49719    0.0520335
H -0.370991   5.68714   1.33084   0.350863    0.634622  -0.301435 
H -1.31655    5.7397    2.83812   0.267277   -0.833114  -0.724462 
H  0.202657   4.86721   2.79821   0.353029   -0.124927  -0.0250602
H -1.62415    1.30559   2.23914  -0.0994561  -0.0510821 -0.305611 
H -0.241602  -0.513674  1.51773  -0.143766   -0.93129   -0.0142273
H  3.01386   -0.140618  0.098476  0.786237   -0.39796    0.0970883
H  0.58961   -1.51057  -1.23845  -1.21961     0.923539   0.256332 
H  2.36494   -1.94948  -3.19489  -0.415406    0.621819  -0.894658 
H  4.00347   -3.63325  -4.00076  -0.106105    0.215488   0.147546 
H  3.99585   -5.47975  -0.143029 -0.634214    0.861672  -0.326313 
H  2.29988   -3.74121   0.609031 -0.150858    0.144472   0.569284 
H  2.30508    2.24206  -0.545186 -0.549941   -0.171389   0.661578 
H  0.974058   4.09811   0.205203 -0.323293   -0.41745    0.287219 
36
Energy=-232.809556285 Properties=species:S:1:pos:R:3:forces:R:3
C -5.57482   3.51351    0.572514  0.00227771  1.68124    0.0029942  
N -5.1211    2.6297     1.59271  -2.72236    -0.0140898  0.273118   
C -5.43305   3.02071    2.94206  -0.153729    1.48552   -1.04118    
C -4.0738    1.83063    1.24595   1.94557    -0.945328  -0.399526   
C -2.80672   2.36515    0.962718  0.540101   -0.909136   0.224576   
C -1.74473   1.52325    0.611793 -0.847268    0.452896   0.630826   
C -1.8924    0.152825   0.54967  -0.0439391  -0.908671  -0.18286    
C -0.810115 -0.777694   0.232273  0.493781    0.994136  -0.598261   
C  0.24599  -0.537017  -0.585987 -0.891673    0.0766764 -0.341422   
C  1.28669  -1.45048   -1.02857  -0.0479665   0.242938   0.253127   
C  1.4897   -2.72906   -0.483612  1.83706    -0.498557  -1.34513    
C  2.56007  -3.55602   -0.933584 -0.791112    1.27644   -0.072966   
C  3.34855  -3.11449   -2.01957  -1.0851      1.27968    0.993985   
N  4.3541   -3.94447   -2.56551   0.264189    0.0721627 -0.66526    
O  4.76669  -4.84522   -1.87589   0.194765   -0.564347   0.445922   
O  4.74484  -3.7325    -3.70469  -0.245736    0.231944   0.350969   
C  3.17399  -1.78961   -2.49701  -0.0870749  -0.688477  -0.300286   
C  2.15792  -0.963406  -2.02089   1.00768    -0.961714  -0.35522    
C -3.16917  -0.38869    0.833487  0.789384   -0.156077  -0.503361   
C -4.21082   0.426224   1.12209  -1.58279     0.778964   0.461331   
H -5.58008   3.12197   -0.40551  -0.321851   -1.36918   -1.03904    
H -4.80005   4.2502     0.472367  0.293328    1.57278   -0.0665798  
H -6.56727   4.01496    0.714345  0.874613   -0.640243   0.399517   
H -6.31865   3.69032    2.94238   0.532236   -0.336673  -0.142358   
H -5.69097   2.17448    3.47465  -0.356531   -1.76381    1.40424    
H -4.61556   3.55146    3.41988   0.324513    0.185484   0.240514   
H -2.48636   3.38087    1.14871  -0.696992    0.180203  -0.130893   
H -0.791534  1.98911    0.602777  0.76007     0.0282808 -0.438763   
H -0.937081 -1.71326    0.703647  0.0796751  -0.936036   0.346044   
H  0.246273  0.393163  -1.16833   0.0169474  -0.158599   0.540627   
H  0.816969 -3.09811    0.240762 -0.337189   -0.255617   0.667403   
H  2.80133  -4.4897    -0.439701 -0.254931    0.047545  -0.247243   
H  3.87008  -1.52092   -3.2988   -0.440284    0.238543   0.309264   
H  2.06985   0.030264  -2.44889  -0.104272   -0.199997   0.260081   
H -3.37881  -1.44762    0.756602  0.353827   -0.0135293 -0.000780516
H -5.21201  -0.0285727  1.26763   0.700784    0.494646   0.0665789  
36
Energy=-232.128553443 Properties=species:S:1:pos:R:3:forces:R:3
C -3.2255    1.32518    5.27601   0.246519   -1.42586    0.104252 
N -3.31259   1.97053    4.00741  -0.264284    1.34883    2.01891  
C -4.35909   2.95702    3.93739   0.00367725 -0.917962  -2.63825  
C -2.80763   1.26067    2.96017   0.22873    -1.24269   -1.80407  
C -3.35493   0.0244616  2.58113   0.46052     0.020279  -0.971856 
C -2.82079  -0.685113   1.49902  -0.367581    0.751953   0.132139 
C -1.76303  -0.197034   0.759654  1.46281     1.75371   -1.32586  
C -1.21432  -0.728618  -0.498912  0.540833   -0.295038  -0.0529094
C -0.151947 -0.310178  -1.23315   1.08179     1.9251     0.886171 
C  0.607211 -0.722864  -2.43187  -2.11212    -1.50779   -0.0946939
C  1.96396  -0.659325  -2.78986  -0.702584   -0.740032  -1.36433  
C  2.41984  -1.18999   -4.03187  -1.23611     0.203573   0.960354 
C  1.50195  -1.88473   -4.85092  -0.584307    1.30482    1.34713  
N  1.93391  -2.51369   -6.04083  -0.547827   -0.312697  -0.458516 
O  3.12322  -2.58624   -6.23426   0.701786    0.0207587 -0.0904296
O  1.09618  -2.97175   -6.80485   0.0767898   0.198689   0.327871 
C  0.125846 -1.86466   -4.505     0.414551   -0.418204  -0.263236 
C -0.32549  -1.30101   -3.31324   0.799289   -0.921041  -1.96161  
C -1.20845   1.04852    1.14042   0.167101   -0.603195   0.252834 
C -1.68876   1.71218    2.21804  -0.341017    1.24051    1.33209  
H -2.98725   1.97528    6.07003  -0.201248    1.46919    0.886251 
H -2.31076   0.766218   5.21414   0.35631    -1.0702     0.0387605
H -4.05423   0.668012   5.64733   0.225698    0.309588  -0.675834 
H -5.18198   2.5385     3.32066  -0.029615    0.342179   0.0301349
H -4.74204   3.12698    4.88118  -0.546111    0.466007   1.84775  
H -4.03408   3.88273    3.47292   0.167454    0.172457  -0.0669563
H -4.28724  -0.395427   2.93243   0.179157    0.34044    0.63639  
H -3.40955  -1.50386    1.16933   0.0112399  -0.863152  -0.301608 
H -1.7412   -1.60836   -0.748005 -0.129909   -1.22894   -0.555969 
H  0.259599  0.685544  -1.02452  -0.0428121  -0.184575   0.821743 
H  2.66143  -0.248575  -2.11288   0.571865    0.464082   0.447097 
H  3.43709  -1.03989   -4.37328  -0.123169   -0.228782   0.268073 
H -0.512759 -2.379     -5.23112  -0.0279456   0.280774   0.469818 
H -1.38978  -1.34249   -3.10372   0.371817    0.122046   0.0684827
H -0.346186  1.47414    0.643887 -0.20262    -0.207218  -0.0848996
H -1.18271   2.64879    2.5296   -0.608683   -0.567601  -0.165223 
36
Energy=-232.494828437 Properties=species:S:1:pos:R:3:forces:R:3
C -6.83211   1.0553     0.257179   0.377411    0.485875  -1.36514   
N -5.8918    0.946572   1.32289   -2.14959     0.429265   0.376833  
C -6.18564   1.77278    2.46399   -0.225673    1.15777   -1.29517   
C -4.64126   0.540431   0.966815   2.21177    -0.132819  -0.604375  
C -3.83882   1.30744    0.10704    0.924782   -0.407538   0.287042  
C -2.55532   0.870796  -0.241886  -0.911439    0.463171   0.919149  
C -2.02676  -0.303838   0.252681   0.569334   -0.0476161  0.65202   
C -0.642998 -0.703258  -0.0166632  0.26173     0.742932  -0.378127  
C  0.454201  0.0609089 -0.251258  -1.40864     0.178894  -1.06542   
C  1.77151  -0.341086  -0.721201   0.177121   -0.207354   0.6988    
C  2.0699   -1.60619   -1.2536     2.11008     0.536217  -0.0632295 
C  3.4087   -1.96315   -1.58857   -0.742512    1.12291    0.489008  
C  4.41952  -0.981785  -1.48269   -2.22838    -0.0400998  1.0829    
N  5.7366   -1.26567   -1.91035    1.2399     -0.546037   0.416535  
O  6.16063  -0.65134   -2.85901   -0.0460357   0.35      -0.336154  
O  6.39422  -2.08943   -1.29043   -0.620383    0.188404  -0.197645  
C  4.10645   0.258591  -0.868529   0.42784    -0.350431  -0.868268  
C  2.80482   0.587477  -0.495306   1.14407    -0.53227   -0.516319  
C -2.83413  -1.07978    1.11872    0.786506   -0.228658  -0.953421  
C -4.09473  -0.686583   1.41651   -1.73573     0.285614   0.642678  
H -7.68095   0.442153   0.37285   -1.42962    -0.674685   0.933266  
H -6.35702   0.559202  -0.568166   0.369926    0.189074  -1.01495   
H -7.21269   2.05948   -0.0642307  0.66961    -0.363463   0.420893  
H -7.12456   2.33691    2.28274    0.545785   -0.268689  -0.0315747 
H -6.349     1.16454    3.2823    -0.201248   -1.13745    2.04105   
H -5.39831   2.49352    2.66135    0.256182    0.170662   0.116829  
H -4.03047   2.324     -0.207286  -0.753774   -0.195593   0.029925  
H -1.95704   1.59556   -0.734277   0.546793    0.0847131 -0.679425  
H -0.596113 -1.75683   -0.0537461  0.580596   -1.08202    0.187835  
H  0.316174  1.1449    -0.35259   -0.00775708 -0.334944   0.572604  
H  1.28704  -2.28732   -1.44506   -0.524352   -0.599485   0.00206442
H  3.6693   -2.97247   -1.88396   -0.177678    0.238181  -0.20149   
H  4.96774   0.92921   -0.778801  -0.61303     0.0315614  0.162651  
H  2.63574   1.56372   -0.0518153 -0.143867   -0.321485  -0.0439156 
H -2.51203  -2.03711    1.50726    0.332333    0.122369  -0.0851272 
H -4.72285  -1.35566    2.03957    0.387937    0.693032  -0.332341  
36
Energy=-232.572039915 Properties=species:S:1:pos:R:3:forces:R:3
C -6.34673   2.2039      1.22715   -1.3821     0.197175   0.868675 
N -5.96364   0.898425    0.80629   -1.10584    0.417958  -1.70716  
C -6.96378  -0.129491    0.92916    1.42298   -0.0851668  1.80898  
C -4.61874   0.683787    0.779      2.18406   -0.569853   0.343422 
C -3.85409   0.675079    1.95657    0.807511  -0.537623  -0.477148 
C -2.47359   0.448877    1.90345   -0.713322  -0.539099  -0.206998 
C -1.8207    0.209588    0.711722   0.372824  -0.541012  -2.26561  
C -0.422421 -0.191561    0.494118   0.0809877  0.898859   0.0323727
C  0.353872 -0.00269702 -0.603394  -0.942986  -0.412725   0.111915 
C  1.75622  -0.327975   -0.8102    -0.204922  -0.190563   0.0374306
C  2.70489  -0.424154    0.221183   1.62034   -0.587335  -1.42938  
C  4.06505  -0.743547   -0.0615839 -1.29068    0.268655  -0.578304 
C  4.42298  -1.07448    -1.38763   -1.8523     0.93194    0.424229 
N  5.73526  -1.49819    -1.6982     0.444594  -0.650114  -0.450672 
O  6.64706  -0.912693   -1.16627    0.421947   0.327825   0.427776 
O  5.89173  -2.43851    -2.46413   -0.44385    0.447361   0.137652 
C  3.46634  -0.892007   -2.41975    0.46551   -0.659374   0.32264  
C  2.14852  -0.530821   -2.14659    1.38285   -0.209669  -0.071286 
C -2.589     0.219082   -0.47722    0.407233   0.568283   0.297519 
C -3.91478   0.489101   -0.43468   -1.77844    0.286516  -0.380719 
H -5.59175   2.93865     1.23147    1.33211    0.568223  -0.831857 
H -6.52122   2.11218     2.28268   -1.04188    0.272238   1.16759  
H -7.2355    2.67117     0.728883   0.538451  -0.833881   0.159344 
H -7.35696  -0.125194    1.96746    0.0401735 -0.175951  -0.0687972
H -7.75669   0.0820899   0.302423  -1.66174    0.312786  -1.44805  
H -6.55969  -1.11738     0.731438   0.167864   0.0688311 -0.133027 
H -4.23836   0.657555    2.96699   -0.539334   0.408043  -0.276852 
H -2.015     0.271606    2.84364    0.744638   0.187742   0.522017 
H -0.026147 -0.599605    1.38297    0.890657  -0.310736   0.817912 
H -0.139674  0.277359   -1.54272    0.20105    0.244626   0.50137  
H  2.3983   -0.297084    1.22285   -0.150555   0.272023   0.740803 
H  4.82865  -0.701389    0.705909  -0.226518  -0.259141  -0.0524495
H  3.85531  -1.11814    -3.41833   -0.533406   0.17065    0.24796  
H  1.46569  -0.431877   -2.98461    0.0460435  0.0601563  0.329398 
H -2.14357   0.0908817  -1.45515    0.109235  -0.163694   0.267995 
H -4.46993   0.559452   -1.39241    0.186805  -0.183956   0.811299 
36
Energy=-232.473988153 Properties=species:S:1:pos:R:3:forces:R:3
C  0.279395  -5.26924    1.11051    1.06348   -1.11981      0.348986 
N -0.0571127 -4.29345    2.09509    0.934521  -0.302034    -0.199251 
C -0.66967   -4.74373    3.31718   -1.53373   -0.334825    -1.61244  
C -0.224516  -3.05498    1.5531    -0.860584   2.20503     -0.799139 
C -1.25926   -2.78742    0.642525  -0.0264716  1.08173      0.106476 
C -1.41322   -1.50552    0.101413  -0.0199275 -0.964585     1.02771  
C -0.578956  -0.463374   0.450232  -0.105149   0.749645     0.376861 
C -0.795236   0.901102  -0.0350037 -0.713293  -0.325221    -0.484008 
C -1.91088    1.45126   -0.578603   0.647228  -1.35685     -0.830718 
C -2.07157    2.7281    -1.25885   -0.022445   0.358665     0.717913 
C -1.00917    3.51011   -1.74127   -1.4023     1.58436     -0.455953 
C -1.24239    4.80515   -2.28944   -0.748857  -1.22516      0.312409 
C -2.5755     5.24635   -2.4449     0.77796   -1.73632      1.4798   
N -2.84968    6.47879   -3.08057   -0.616713   1.19639      0.190804 
O -2.62573    6.56132   -4.26386    0.312906  -0.14091     -0.394933 
O -3.32217    7.39105   -2.41735    0.143744  -0.593681    -0.0434209
C -3.62189    4.47356   -1.8778     0.2681     0.506245    -0.677336 
C -3.38631    3.22907   -1.2969     0.0173484  1.18616     -0.724684 
C  0.465954  -0.730647   1.36712   -0.131839   0.648934    -1.01744  
C  0.649495  -1.98109    1.852      0.482043  -1.50164      0.847849 
H -0.511958  -5.70264    0.566655  -1.67545    0.00602969  -1.12606  
H  0.566655  -6.10689    1.71782    1.03099   -0.770344     0.171475 
H  1.08389   -5.04058    0.364163  -0.549165   0.367286     1.0378   
H -1.20951   -5.69507    3.1269    -0.0264838  0.377818     0.0796294
H  0.0659556 -4.94505    4.01331    1.52702   -0.322805     1.72649  
H -1.38768   -4.0258     3.70103    0.0298174  0.176677    -0.0372841
H -2.09526   -3.4352     0.418004   0.486364  -0.574151     0.127852 
H -2.32322   -1.34925   -0.421232  -0.308244   0.328424    -0.72059  
H  0.102066   1.45002    0.0494068  0.632716   0.995256     0.173873 
H -2.76435    0.792302  -0.782859   0.173      0.249338     0.596497 
H -0.0297306  3.11751   -1.73402    0.768802  -0.175915     0.170948 
H -0.4244     5.46547   -2.55167   -0.0937474 -0.306687    -0.182197 
H -4.61175    4.92659   -1.99841    0.228147  -0.508963     0.286772 
H -4.23842    2.68338   -0.903887   0.352316   0.0068691   -0.0134607
H  1.19243    0.0194368  1.65139   -0.246015   0.234501    -0.122734 
H  1.52164   -2.16866    2.51122   -0.796095   0.000538941 -0.338497 
36
Energy=-231.815272919 Properties=species:S:1:pos:R:3:forces:R:3
C -1.31611   -0.810914   5.79368   0.200676   -1.22738     1.00262  
N -2.28007   -0.564906   4.77483  -1.07976     1.53841     2.0361   
C -3.61212   -0.985191   5.12507  -0.349096    1.34356    -2.35224  
C -1.77789   -0.432063   3.51556   0.73222    -0.220573   -2.04331  
C -1.16085   -1.50685    2.85563  -0.148314    0.49765    -0.896885 
C -0.655288  -1.34688    1.56003  -0.686468    0.168028    0.486674 
C -0.758351  -0.150039   0.881293 -1.59454     1.52842    -0.478772 
C -0.454528   0.0420983 -0.547052 -0.339789    0.226817   -0.95006  
C -1.17222    0.566283  -1.5732   -1.42507    -1.92698     1.58746  
C -0.981558   0.608828  -3.0285    1.91668     0.576132   -0.205863 
C -1.1015    -0.426043  -3.97064   0.763643    1.41957    -0.955857 
C -0.677259  -0.242342  -5.31908  -0.297253    0.972909    1.05417  
C -0.237137   1.03773   -5.72371  -0.502889   -0.714706    2.42868  
N  0.0894833  1.29828   -7.0741   -0.240953    0.143073   -1.43248  
O  1.2517     1.20625   -7.38706   0.502103    0.0307693   0.0260374
O -0.80232    1.57738   -7.86285   0.260363   -0.179775    0.799228 
C -0.0505508  2.0401    -4.73671  -0.391807   -0.144047   -1.03732  
C -0.419501   1.84225   -3.40763   0.253924   -0.0940815  -1.54651  
C -1.37886    0.935648   1.54477   0.68053    -0.245992   -0.506123 
C -1.82191    0.799182   2.81658  -0.640379    0.177013    1.80451  
H -0.441828  -0.225073   5.74593   0.754592    1.57604    -0.267158 
H -0.904238  -1.77621    5.56658   0.316472   -1.42307     0.582934 
H -1.6566    -0.778767   6.86119  -0.242662    0.00147381 -1.1515   
H -4.18826   -1.09653    4.18255   0.135875    0.14884     0.425368 
H -3.56721   -1.91763    5.56645  -0.0901952  -2.02691     1.16568  
H -4.14094   -0.27731    5.75559   0.054228    0.238708    0.210387 
H -1.17133   -2.54074    3.1717   -0.00549473  0.266955    0.655506 
H -0.382704  -2.24967    1.07388   0.603437   -0.382101   -0.54887  
H  0.539888  -0.283825  -0.683064  1.09539    -0.317008   -0.869027 
H -2.24371    0.743886  -1.4159    0.213587    0.303828    0.599916 
H -1.54812   -1.33876   -3.6861   -0.112656   -0.80547     0.253843 
H -0.650896  -1.06615   -6.02232  -0.309347    0.150748    0.15527  
H  0.348923   2.97736   -5.13866  -0.153315   -0.200556    0.572493 
H -0.26886    2.66193   -2.7121   -0.0611336  -0.368779   -0.0181029
H -1.45257    1.91968    1.10042   0.0574426  -0.225934   -0.322754 
H -2.23674    1.69101    3.32937   0.12996    -0.805578   -0.26403  
36
Energy=-232.539840489 Properties=species:S:1:pos:R:3:forces:R:3
C  0.63461   1.96211   -5.06616    1.28594    0.464697  -0.998511 
N  0.392395  2.66808   -3.85311   -1.17343    1.24351   -1.50019  
C  1.18421   3.85147   -3.64019    0.202689  -1.49285    1.99796  
C -0.196174  1.91981   -2.87881   -0.615564  -1.17397    1.91438  
C  0.472449  0.840383  -2.27947   -0.57427    0.0705262  0.766418 
C -0.152026  0.0880614 -1.27756    0.445343   1.16607   -0.360055 
C -1.42358   0.383983  -0.831101   0.0878685  0.681818   0.61157  
C -2.02252  -0.308645   0.31482    0.504135  -0.180969   0.690206 
C -1.5154   -0.605704   1.53851    0.519702  -0.0180209 -1.27978  
C -2.10564  -1.38121    2.61784   -0.0387354  0.0276276 -0.06883  
C -3.48695  -1.57067    2.78829    0.347614  -1.28777    1.7715   
C -3.99251  -2.33724    3.87861    1.21554    0.527285  -0.604819 
C -3.07586  -3.00078    4.72448    0.329812   1.77991   -1.38428  
N -3.54051  -3.85979    5.74645   -0.523621   0.1368     1.0561   
O -3.0387   -4.95485    5.82514    0.380608  -0.432647  -0.100751 
O -4.39755  -3.45257    6.5178     0.16464    0.052364  -0.602861 
C -1.6908   -2.72842    4.57901   -0.581194  -0.766882   0.013316 
C -1.20105  -1.93754    3.54153   -0.722507  -0.614324   0.970317 
C -2.10052   1.47098   -1.43454   -0.350846  -1.22806    0.411592 
C -1.51983   2.16762   -2.43948    0.530464   1.10327   -1.32406  
H  0.273692  0.973997  -5.12303   -1.25959   -0.9921     0.40427  
H  1.69155   1.77271   -5.06182    1.28408    0.105583  -0.820343 
H  0.336358  2.46004   -6.02514    0.142853   0.0980016  0.914402 
H  2.15407   3.54595   -3.19443    0.0216741  0.254576   0.0721357
H  1.39348   4.30015   -4.54638    0.185082   0.974859  -1.80912  
H  0.709995  4.54895   -2.95687   -0.210558  -0.013768   0.0301927
H  1.5224    0.603661  -2.38188   -0.066579   0.267024  -0.702522 
H  0.488876 -0.576987  -0.755415   0.0170858 -0.836628   0.333537 
H -2.99239  -0.615006   0.0335947 -1.24858   -0.285844   0.277001 
H -0.453029 -0.399633   1.72086   -0.424141   0.257476  -0.141385 
H -4.15772  -1.17317    2.07728   -0.541427   0.439558  -0.398112 
H -5.05367  -2.38964    4.09091    0.172665  -0.172005  -0.246161 
H -1.06639  -3.24307    5.31715    0.0932093  0.37693   -0.483468 
H -0.127297 -1.79108    3.4789    -0.305087   0.105454  -0.109016 
H -3.11795   1.73438   -1.17637    0.0688736 -0.191337   0.320846 
H -2.1081    2.96566   -2.93695    0.636255  -0.446162   0.378518 
36
Energy=-232.367714211 Properties=species:S:1:pos:R:3:forces:R:3
C -3.51303   3.82461    3.46154   -1.46454    -0.523753    0.749927 
N -3.19802   4.05669    2.09211    0.137476    2.65609     1.11004  
C -3.91106   5.15253    1.49065   -0.236204   -0.00933374  1.62595  
C -2.70724   2.98704    1.40613    0.317283   -1.91534    -1.19601  
C -3.48818   1.84306    1.1762     0.607075   -0.178227   -0.902345 
C -2.96277   0.757465   0.46543   -0.0422187   0.908578   -0.0538294
C -1.68192   0.774647  -0.0472811  0.952361    0.666483    0.276572 
C -1.03842  -0.272229  -0.842709  -0.0375095  -1.63338     0.926225 
C -0.562457 -1.44967   -0.363205   0.223996    1.31431     0.23617  
C  0.133999 -2.51066   -1.07216   -0.135702   -0.133397   -0.0669019
C  0.26814  -2.56132   -2.46945    1.06613    -1.92763     0.209851 
C  0.920309 -3.65874   -3.10377   -0.239623    0.480132    1.32307  
C  1.53211  -4.6435    -2.29632   -1.83071     1.71148     0.715036 
N  2.27996  -5.68685   -2.8882     0.0637335  -1.51408    -0.445589 
O  3.47562  -5.54219   -2.96953    0.311631    0.285197    0.0365299
O  1.69438  -6.69313   -3.26214    0.00791245  0.678185    0.207941 
C  1.31332  -4.61088   -0.894609   0.690082   -0.141458   -0.736389 
C  0.631813 -3.56224   -0.280114   0.546363   -0.807721   -0.850547 
C -0.891894  1.92627    0.184176  -0.0151611  -0.992075   -0.0748227
C -1.37876   2.95605    0.915558  -0.455764    1.65473     1.00101  
H -2.67975   3.6718     4.08777    1.70351     0.420147    0.624989 
H -3.94801   2.84329    3.49018   -1.14773    -0.726764    0.442101 
H -4.17533   4.55531    3.99442    0.459709   -0.473836   -1.01355  
H -3.8835    6.03223    2.16745    0.00908192 -0.48992    -0.220858 
H -3.4162    5.41915    0.624448   0.81057     0.557476   -1.99376  
H -4.9524    4.91915    1.29205   -0.441818   -0.101306   -0.160617 
H -4.55229   1.75227    1.34454    0.105528    0.455462    0.544969 
H -3.67594   0.0264352  0.177929  -0.106913   -0.911397   -0.0538084
H -0.995188 -0.0409912 -1.87142    0.101107    0.045848   -1.03117  
H -0.491001 -1.57273    0.724963  -0.487182    0.0521114  -0.39244  
H -0.083725 -1.75698   -3.05486   -0.402276    0.453759   -0.503068 
H  0.923403 -3.77037   -4.18147    0.179687    0.249371    0.185976 
H  1.7781   -5.44762   -0.362212  -0.359937    0.50541     0.17861  
H  0.522163 -3.59221    0.799424  -0.0955638   0.152746   -0.292326 
H  0.138096  1.99634   -0.140495  -0.11201    -0.292425   -0.211387 
H -0.706414  3.80994    1.13745   -0.682377   -0.475478   -0.195534 
36
Energy=-231.827693609 Properties=species:S:1:pos:R:3:forces:R:3
C -6.44218    0.592548  1.74901  -1.64607   -0.115201   0.222348 
N -5.7507    -0.651534  1.8277   -1.1186     0.364676  -0.483095 
C -6.18567   -1.61004   2.80922   0.722329   1.63418    1.06925  
C -4.48897   -0.582762  1.31888   2.41599    0.0110696 -0.51655  
C -3.4971     0.206017  1.92341   0.85397   -0.620918  -0.420045 
C -2.20639    0.257996  1.38384  -0.909521  -0.455865   0.415731 
C -1.85601   -0.467926  0.26401   0.129788  -0.272839  -0.831119 
C -0.517885  -0.490412 -0.324991  0.852389   1.41003    0.163218 
C  0.338699   0.559234 -0.410658 -0.822992   2.83011    0.467608 
C  1.64794    0.908191 -1.00846  -0.322925  -2.92785   -0.534971 
C  2.41973    2.07895  -1.0899    0.725309  -1.20273   -0.788171 
C  3.65817    2.09273  -1.79566  -1.00124   -1.0813     0.309319 
C  4.15509    0.877827 -2.31827  -2.30822    0.330228   0.949845 
N  5.42741    0.819213 -2.93132   1.41994   -0.140654  -0.0171212
O  5.51506    1.23656  -4.06061  -0.106074   0.204582  -0.443847 
O  6.37636    0.377904 -2.29879  -0.821604   0.0956541 -0.0839906
C  3.3207    -0.269712 -2.29208   0.928563   0.172258   0.11265  
C  2.0869    -0.268175 -1.64443   2.20545    0.171247  -1.13201  
C -2.85444   -1.26304  -0.348277  0.853977   0.51441   -0.188446 
C -4.11681   -1.27476   0.140274 -1.74145   -0.258662   0.430374 
H -5.93904    1.4552    2.08447   1.50774    1.1019     0.0906228
H -7.18605    0.5018    2.51806  -1.23042    0.139755   0.0252036
H -6.92541    0.870253  0.776433  0.413979  -0.700551   0.473931 
H -6.79409   -1.09524   3.58219   0.362693  -0.245464  -0.152484 
H -6.79737   -2.30652   2.35424  -1.2508    -1.78387   -0.867547 
H -5.3497    -2.08881   3.30946   0.193942  -0.0798836 -0.0406726
H -3.55909    0.67502   2.89558  -0.724175   0.0513446 -0.135326 
H -1.48201    0.720319  2.0061    0.707982   0.544944  -0.0329257
H -0.264831  -1.43836  -0.713509  0.354717  -0.880813  -0.358244 
H -0.0335308  1.55328  -0.131971 -0.751624  -0.384928   0.720478 
H  2.09761    2.94974  -0.588452 -0.300002   0.785929   0.244659 
H  4.20145    3.0139   -1.96939  -0.0681264 -0.165833   0.339463 
H  3.76995   -1.14526  -2.77292  -0.513194   0.107925   0.270288 
H  1.5126    -1.18932  -1.64518   0.165378   0.427091   0.0157743
H -2.67309   -1.82072  -1.25784   0.339643   0.0621395  0.0874548
H -4.88934   -1.85211  -0.407704  0.483247   0.35788    0.618355 
36
Energy=-231.886663911 Properties=species:S:1:pos:R:3:forces:R:3
C -4.56826   1.94953    3.98591  -1.17814     0.831615    0.968778  
N -5.07121   1.33994    2.79969  -0.494471    1.35074     0.540334  
C -6.40179   0.793517   2.8474    0.220831    1.54101     1.0987    
C -4.08163   0.899239   1.97379   1.64266    -1.27879    -1.46403   
C -3.22358  -0.146106   2.35117   0.127352   -0.235843   -1.08488   
C -2.21588  -0.583994   1.48366  -0.88762     0.251612    0.0571082 
C -2.03959  -0.0277613  0.23335  -0.190008    0.872773   -0.388538  
C -1.051    -0.433154  -0.766351  2.17334    -0.235308    0.418511  
C  0.295104 -0.307814  -0.643406  0.687315    2.49671     1.48171   
C  1.50889  -0.45622   -1.47651  -1.91283    -1.60959    -1.49517   
C  2.67397   0.308643  -1.65127   0.104902   -1.27175    -1.03268   
C  3.6321   -0.0331098 -2.64987  -1.33064    -0.553752    0.550237  
C  3.44727  -1.22296   -3.38887  -1.59329     1.28065     1.23278   
N  4.43179  -1.65223   -4.30792   0.414876    0.244994   -1.20556   
O  4.88887  -2.75954   -4.1593    0.0178113  -0.483589    0.215002  
O  4.75297  -0.90603   -5.2219   -0.192894    0.00286167  0.62305   
C  2.22595  -1.93185   -3.24897   1.00024    -0.349547   -0.0367922 
C  1.26692  -1.56717   -2.3061    1.67109    -0.459976   -1.55452   
C -2.90248   1.02724   -0.149207  0.955426   -0.384265   -0.100735  
C -3.8439    1.48787    0.707501 -1.41107     0.808768    0.970596  
H -3.76603   1.47604    4.47794   1.6104     -0.848646   -0.00984773
H -5.35162   1.77432    4.69912  -0.703952    0.674606    0.749715  
H -4.31473   3.04092    3.95243  -0.409058   -0.687253   -0.454707  
H -7.13683   1.6181     2.95902   0.267653   -0.244526    0.0630473 
H -6.58967   0.338948   1.93947  -0.412621   -1.1061     -1.77722   
H -6.55095   0.102285   3.67097   0.00516957 -0.339634    0.236899  
H -3.35039  -0.800061   3.20275  -0.309       0.578285    0.318824  
H -1.74639  -1.49172    1.76877   0.829075   -0.390481    0.0418808 
H -1.48568  -0.866442  -1.62479  -0.261175   -0.378593   -0.983651  
H  0.683883  0.286164   0.193492 -0.845324   -0.184447    0.626092  
H  2.86165   1.1241    -1.0084    0.0951101   0.795876    0.364386  
H  4.47063   0.614595  -2.87624  -0.0604841  -0.197226    0.305838  
H  2.15244  -2.80553   -3.90539  -0.329665    0.249001    0.399801  
H  0.366437 -2.16968   -2.2395    0.231455    0.317133    0.0769021 
H -2.79613   1.54918   -1.09126   0.211109   -0.303301   -0.0795418 
H -4.45319   2.36275    0.401301  0.256422   -0.754026    0.327685  
36
Energy=-232.96958788 Properties=species:S:1:pos:R:3:forces:R:3
C -6.84101   0.495852 -1.38905    0.463573   0.154217  -0.930052 
N -6.09174   0.318296 -0.173176  -2.38558    1.12061    0.496876 
C -6.87996   0.024028  0.99051   -0.264552   0.610417   0.904797 
C -4.73398   0.151802 -0.191323   1.92394   -0.220427  -0.0241382
C -3.85989   1.24776   0.0152763 -0.0163176 -1.15999    0.564174 
C -2.4869    1.04905  -0.0250674 -0.437618  -0.220973  -0.0602772
C -1.90525  -0.191626 -0.275463  -0.617923  -0.999624   0.525298 
C -0.47579  -0.426832 -0.227477   0.065741   0.144345  -0.342652 
C  0.491348  0.491877 -0.025579  -0.702838   0.614587   0.184553 
C  1.89043   0.197588  0.0838656  0.537652   0.099416  -0.234626 
C  2.41008  -1.10052   0.224436   0.753929   0.163475   0.403958 
C  3.75754  -1.27197   0.473755   0.0579839  1.70717   -0.516913 
C  4.6436   -0.150749  0.472006  -1.22209   -1.04878   -0.431711 
N  6.0167   -0.438205  0.617323   0.405031  -1.22881    0.385422 
O  6.36795  -1.62101   0.671909  -0.365583   0.899142  -0.118408 
O  6.78638   0.484638  0.711503   0.495835   0.698265  -0.0489919
C  4.16156   1.1431    0.220869   0.262282  -0.718143   0.0491435
C  2.8007    1.27358   0.0352137 -0.160025   0.65995    0.451207 
C -2.79731  -1.29295  -0.387402   0.456867   0.344947  -0.859037 
C -4.16108  -1.12473  -0.418413   0.179359   1.60223   -0.0798116
H -6.45309  -0.197825 -2.15676   -0.445338  -0.0896997  0.0716439
H -6.59199   1.49136  -1.76883   -0.276558   0.282625  -0.239959 
H -7.95092   0.422783 -1.31363    1.07046   -0.181433   0.291812 
H -7.90462   0.473566  1.01844    0.883737  -0.232162  -0.563464 
H -6.95218  -1.02663   1.05957   -0.634408  -1.62582    0.311865 
H -6.4361    0.328915  1.94667    0.414091   0.323233  -0.295908 
H -4.24977   2.17454   0.404298  -0.109388   0.144186  -0.43606  
H -1.81913   1.85294   0.152868   0.218884   0.74179    0.0902116
H -0.14842  -1.43912  -0.442495  -0.240122   0.0109831  0.136575 
H  0.224778  1.55958   0.127178   0.212514  -0.834137  -0.161868 
H  1.83124  -2.00511   0.226351  -0.434088   0.12829   -0.0424628
H  4.1543   -2.24655   0.589272   0.374228  -0.554302   0.19255  
H  4.87608   1.9679    0.157315  -0.43509   -0.291764   0.0825344
H  2.39675   2.28755  -0.0560784  0.105182  -0.427007  -0.155125 
H -2.43926  -2.28183  -0.639355   0.332647   0.0162993  0.245981 
H -4.79339  -1.92335  -0.708389  -0.466405  -0.63311    0.152861 
36
Energy=-233.049382789 Properties=species:S:1:pos:R:3:forces:R:3
C -4.06039   5.07785   -0.277909     0.389714   0.556133   0.256215 
N -3.97102   4.00685    0.68066     -0.0865081  1.21283    0.484951 
C -4.90759   4.02639    1.76904      0.275656  -0.15383    0.889814 
C -3.24065   2.89049    0.37757      1.10808   -1.83005   -0.389736 
C -1.90619   2.74414    0.831036    -0.977573  -0.80738    0.0592239
C -1.18622   1.60674    0.49314     -0.475626   0.289754  -0.0222964
C -1.7074    0.583177  -0.294884    -1.11763   -0.236417   0.589199 
C -0.98136  -0.65082   -0.526593     0.291973  -0.0183412 -0.669517 
C  0.195681 -1.04646    0.000840446  0.397065   1.12846    0.561234 
C  0.897048 -2.27047   -0.268955    -0.0231496 -0.487262  -0.105965 
C  0.582983 -3.0954    -1.36246      0.205397  -0.889994   0.336958 
C  1.13294  -4.35964   -1.44259      1.07033    0.644545   1.25284  
C  2.10656  -4.78857   -0.488492    -0.924539   0.881693  -0.878303 
N  2.67478  -6.05826   -0.722695     1.44613   -0.310106   1.02739  
O  3.63147  -6.39812   -0.0194022   -0.731828   0.32194   -0.342746 
O  2.23903  -6.73712   -1.61834     -0.329578  -0.407347  -0.45317  
C  2.5186   -3.93625    0.547483    -0.126505  -0.399267  -0.676738 
C  1.89965  -2.7055     0.622262    -0.0767132  0.262237   0.698424 
C -3.07562   0.70631   -0.660977     0.787708   0.0708605 -0.806439 
C -3.79889   1.84583   -0.401122     1.3837     0.719406   0.481713 
H -3.15608   5.10158   -0.912509    -0.543985  -0.326436   0.0955941
H -3.99916   5.99218    0.320033    -0.252077   0.310481  -0.160384 
H -4.98319   5.13394   -0.900979     0.41059   -0.347749   0.278365 
H -4.78187   4.85118    2.51516      0.215503  -0.171731  -0.768238 
H -5.87085   4.07976    1.34109     -1.57141    0.417322  -0.296094 
H -4.93475   3.1194     2.38618      0.57199   -0.0860594 -0.408943 
H -1.5282    3.4023     1.59668      0.121252   0.321878  -0.330348 
H -0.195818  1.46967    0.845449     0.686669   0.196642   0.300241 
H -1.41155  -1.28989   -1.29122     -0.212319  -0.0521978  0.202903 
H  0.724189 -0.401246   0.734837    -0.558544  -0.444594  -0.39838  
H -0.122761 -2.85944   -2.13678     -0.128414   0.452021   0.0786375
H  0.894047 -4.98963   -2.25907     -0.137014  -0.539834  -0.423884 
H  3.31542  -4.26927    1.21759     -0.451296   0.224179  -0.195652 
H  2.13314  -2.07257    1.48512     -0.020508  -0.113187  -0.433715 
H -3.54709  -0.0104198 -1.31943      0.171211  -0.346721   0.178835 
H -4.74124   1.99899   -0.859597    -0.787756  -0.0418725 -0.011991 
36
Energy=-232.098293198 Properties=species:S:1:pos:R:3:forces:R:3
C  0.261384   0.551324   -5.46922   0.582351   -0.0359577 -0.931805 
N  0.809896  -0.336885   -4.47507   0.338359    0.217999  -1.53242  
C  2.13093   -0.86485    -4.6722    0.561884    0.721505  -0.442258 
C  0.191713  -0.400545   -3.2563   -0.896231   -0.254839   2.13033  
C -0.764161  -1.40739    -2.97275   1.08851     0.683956   0.621395 
C -1.3856    -1.43538    -1.73209   0.00743941  0.259245   0.935328 
C -1.12739   -0.501714   -0.731144  2.8439      2.09325    1.79525  
C -1.28238   -0.355825    0.791257 -2.21382    -1.78389   -1.5151   
C -1.73813    0.67122     1.538     0.377015    0.433097  -1.33535  
C -2.36746    0.533576    2.81902   0.534958    0.139374   0.88181  
C -2.82829   -0.68643     3.34259  -0.603544    0.291392   0.494097 
C -3.55141   -0.693465    4.51912   0.607864    1.68137    0.114031 
C -3.73199    0.511211    5.26637   0.684301   -1.21938   -0.934929 
N -4.37981    0.381942    6.51248  -0.802989   -1.0823     0.265468 
O -4.81608   -0.7267      6.838     0.448662    0.828002  -0.31558  
O -4.50649    1.36801     7.19405   0.022527    0.704857   0.465503 
C -3.18202    1.72191     4.81781  -0.238413   -0.672106   0.264936 
C -2.51807    1.69216     3.6088   -0.312531    0.681997  -0.348853 
C -0.0994175  0.442238   -1.00211  -0.669779    0.553887  -1.01791  
C  0.48988    0.5414     -2.23987  -0.960351   -0.97282   -0.77845  
H -0.455606  -0.00301651 -6.10143  -0.255996    0.33923    0.284297 
H  1.11061    0.751499   -6.12954  -0.179829    0.435871  -0.138924 
H -0.166194   1.53028    -5.15024   0.248536   -0.85245    0.207458 
H  2.9889    -0.22374    -4.34716  -0.549464   -0.0569887  0.181833 
H  2.17194   -1.79242    -4.17041   0.245535   -1.00178    0.880998 
H  2.36969   -1.10967    -5.71493  -0.530512    0.24433   -0.070376 
H -0.852762  -2.25821    -3.62888  -0.347478    0.243345  -0.228282 
H -2.08387   -2.19683    -1.49458  -0.573086   -0.678787  -0.0347926
H -1.2837    -1.33557     1.25841  -0.0253273  -0.0655427  0.149895 
H -1.69591    1.70963     1.1452   -0.178814   -0.79604    0.143535 
H -2.73069   -1.64393     2.86614   0.223444    0.0775525 -0.404904 
H -3.90899   -1.6079      4.91478  -0.366156   -0.495427   0.318949 
H -3.27893    2.60964     5.44823   0.0462321  -0.329821  -0.412074 
H -2.17601    2.64683     3.19501   0.0630227  -0.4251     0.187807 
H  0.128009   1.23924    -0.307401  0.0378809  -0.278442   0.220363 
H  1.09609    1.37604    -2.47979   0.741907    0.371402  -0.10128  
36
Energy=-231.324581744 Properties=species:S:1:pos:R:3:forces:R:3
C -1.40255    1.09381   5.60745  -0.287028  -0.397702    0.645586 
N -2.47606    0.931005  4.66085  -0.253852  -0.39441     1.35914  
C -3.74429    1.51864   4.99009  -0.792335  -0.415678   -0.0743627
C -2.18504    0.505393  3.39367   0.366193  -0.688643   -2.1258   
C -2.31164   -0.85913   3.03329  -0.224206   1.26865    -0.559977 
C -1.99332   -1.26192   1.74385   0.0983765  0.195191   -0.952804 
C -1.53371   -0.384166  0.764757 -0.74074    4.01281    -1.74367  
C -1.45899   -0.30825  -0.773858  0.36503   -2.95445     0.843915 
C -0.545381   0.215381 -1.61723   2.50995    0.901473    1.84201  
C -0.0129009 -0.287054 -2.8833   -2.39662   -0.267095   -0.909363 
C  1.27151   -0.414004 -3.43925  -0.502667   0.520089    0.0781159
C  1.40708   -0.734171 -4.77577  -1.96587   -0.446056   -0.191281 
C  0.259077  -1.05211  -5.56522   0.770235   0.280979    1.45714  
N  0.51211   -1.46055  -6.89143  -0.698381  -1.47162    -0.926989 
O -0.0046169 -2.51504  -7.27411   0.155105   0.944596    0.501922 
O  1.24245   -0.794276 -7.58106   0.43455    0.424609   -0.106365 
C -1.02505   -1.04159  -4.9992    0.76887   -0.383916   -0.398293 
C -1.11767   -0.65926  -3.67683  -0.527509   0.00167344 -0.780496 
C -1.50267    0.992312  1.11908   0.919797  -0.157804    1.05972  
C -1.74691    1.41919   2.40254   0.045524  -1.39115     0.683008 
H -0.714917   0.230159  5.55932  -0.0843369  0.506964   -0.306735 
H -1.88779    1.00319   6.58398   0.202379   0.233311    0.201329 
H -0.83514    2.05335   5.59158  -0.297204  -0.422219   -0.310728 
H -4.27232    1.08946   5.87878   0.75628    0.0237294  -0.329506 
H -3.57271    2.54864   5.14343  -0.074605   1.54735     0.626576 
H -4.50141    1.4849    4.19645   0.526108  -0.422864   -0.240361 
H -2.84398   -1.53488   3.68308   0.42499   -0.105188    0.193888 
H -2.10691   -2.27425   1.45044  -0.138623  -0.886618   -0.019601 
H -2.12646   -1.05928  -1.18443   0.105741  -0.365932   -0.232679 
H  0.119259   1.03921  -1.2797   -0.251227  -0.589472    0.481668 
H  2.19347   -0.211759 -2.92699  -0.0920372  0.140572    0.518679 
H  2.37143   -0.823014 -5.20323   0.577096   0.0173254  -0.374921 
H -1.8731    -1.35767  -5.61222   0.29703    0.260913    0.334838 
H -2.12052   -0.543954 -3.25182   0.481454  -0.151855   -0.208787 
H -1.10529    1.73703   0.443042 -0.262177  -0.157244   -0.200515 
H -1.51741    2.41233   2.69011  -0.215289   0.789677    0.165693 
36
Energy=-231.75791758 Properties=species:S:1:pos:R:3:forces:R:3
C -4.61891     1.52738    4.24553  -0.18165    0.426215   1.21192  
N -3.32987     2.08572    3.92034  -0.255371   0.0154509 -0.0366756
C -2.62867     2.87315    4.89567   0.749078  -0.476699   0.455263 
C -2.69217     1.62404    2.80151   1.21313   -0.689758  -1.98986  
C -2.81065     2.29888    1.5612    1.03414   -0.636599   0.881343 
C -2.16422     1.79617    0.440649  0.645489  -0.761074  -0.405005 
C -1.39862     0.632692   0.462563  1.62097   -1.68949    2.4503   
C -0.445593   -0.119688  -0.432346 -1.42418    1.114     -2.11012  
C -0.784365   -1.1287    -1.26137  -1.54147    1.59015    0.939329 
C -0.120838   -1.42476   -2.50701   1.66598   -1.40263   -0.376565 
C -0.00408679 -0.640179  -3.66706  -0.177104  -0.522463   0.14707  
C  0.608598   -1.16667   -4.78715   0.72984   -1.4832     1.08613  
C  1.22694    -2.45409   -4.73768  -0.715544   1.51354    0.611033 
N  1.91287    -2.84346   -5.90717   0.49273   -1.97732   -0.317162 
O  1.99132    -4.05006   -6.15883  -0.188545   0.918197   0.39206  
O  2.43213    -1.99214   -6.58432   0.0386406  0.557835  -0.328979 
C  1.22016    -3.20725   -3.55355   0.0855947  0.30805   -0.916338 
C  0.546212   -2.6669    -2.4778   -0.370177  -0.637176  -0.0311619
C -1.21695     0.0236663  1.73429  -1.11199   -0.0701518  0.031994 
C -1.89314     0.454239   2.85077  -0.933048   1.02343   -0.736654 
H -5.37288     2.33441    4.20949  -0.135314  -0.315354  -0.322094 
H -4.53166     1.28166    5.30821  -0.404482  -0.435501   0.238759 
H -4.98384     0.620091   3.71021   0.771839   0.915224   0.0351508
H -1.56056     3.12771    4.67863  -1.02819   -0.402403  -0.490422 
H -3.18687     3.76073    5.01597  -0.450622   1.52259    0.165882 
H -2.59269     2.43676    5.9019   -0.0917578 -0.553532   0.0441058
H -3.22024     3.29574    1.53375  -0.415298  -0.204437  -0.0768353
H -2.2214      2.30272   -0.488837 -0.219652   0.523358  -0.670711 
H  0.5245      0.339204  -0.59503  -0.101395   0.193414   0.0259655
H -1.73121    -1.688     -1.10314   0.543058   0.528961  -0.105603 
H -0.420446    0.340986  -3.79854  -0.25218    0.151472   0.486727 
H  0.692403   -0.584372  -5.6672    0.0311006  0.247329  -0.651347 
H  1.76243    -4.15607   -3.53011  -0.333722   0.378361   0.0746544
H  0.441591   -3.28789   -1.58166   0.177109   0.393159  -0.25477  
H -0.687298   -0.913586   1.83718   0.278615   0.128877  -0.222814 
H -1.90434    -0.134458   3.7311    0.254384  -0.191825   0.765419 
36
Energy=-231.550215479 Properties=species:S:1:pos:R:3:forces:R:3
C  0.195266 -0.889951  -5.45119  -0.754852  -0.402508   -0.651869   
N -0.403632  0.273766  -4.84685   0.909721   0.683885   -1.26569    
C -1.04959   1.22671   -5.70531  -0.0236815  0.881263    0.369223   
C -0.536524  0.33164   -3.48649  -0.0459286  0.228356    2.29219    
C  0.455885  0.94196   -2.67998  -1.45599   -0.100512   -0.0919174  
C  0.299375  0.970398  -1.30125  -0.634609  -0.138037    0.855768   
C -0.795893  0.409332  -0.648641 -3.54245   -0.711419   -0.498128   
C -1.48481   0.446606   0.713858  2.56374    0.159299    1.45359    
C -1.6836   -0.566841   1.58193  -0.0369284 -1.43713    -1.80404    
C -1.87436  -0.680205   3.02437  -0.250042   1.83422     0.9239     
C -3.10125  -0.764372   3.70449   0.411658   0.3555      0.244254   
C -3.15786  -0.454309   5.04904   1.91293   -0.123921    0.258399   
C -1.96283  -0.164745   5.77726  -0.810269  -0.556334   -1.3361     
N -2.11806   0.0428067  7.16382   1.11436   -0.582795    1.35559    
O -1.30684  -0.502717   7.91861  -0.436972   0.49171    -0.844039   
O -3.04568   0.704157   7.55759  -0.526527   0.288675   -0.0315834  
C -0.712506 -0.186618   5.14032  -0.806908  -0.432997    0.62065    
C -0.710541 -0.443713   3.78484   0.454674   0.385261   -0.417884   
C -1.82272  -0.114542  -1.48074   0.830348  -0.799867   -0.485106   
C -1.67319  -0.219053  -2.84304   1.54467    0.405642   -0.157703   
H  0.129064 -0.754103  -6.54582   0.505807  -0.0758519   0.452971   
H -0.494804 -1.71116   -5.23512   0.212565  -0.655212    0.0641162  
H  1.21999  -1.21263   -5.15329  -0.63081    0.76123     0.000782618
H -0.431788  2.09944   -6.03614   0.098777  -0.604952    0.2182     
H -1.38465   0.689597  -6.54977  -0.305141  -0.378163   -1.31328    
H -1.95823   1.68996   -5.30034   0.178871  -0.282027    0.557587   
H  1.21271   1.55669   -3.13995   0.273176  -0.395291   -0.015711   
H  1.0196    1.44556   -0.685368  0.731766   0.396303    0.323085   
H -1.56075   1.45259    1.1143    0.0336884  0.102294    0.0882312  
H -1.69134  -1.61781    1.2217    0.436752   0.549259   -0.460794   
H -4.04915  -0.987309   3.2516    0.0719908 -0.0364038  -0.53644    
H -4.08026  -0.507256   5.56572  -0.569482   0.118255    0.41661    
H  0.187103 -0.0297327  5.74113  -0.349239   0.00490886 -0.414519   
H  0.244166 -0.359744   3.25463  -0.411105  -0.136389    0.119699   
H -2.68118  -0.621169  -1.06129  -0.0308489  0.286897    0.211147   
H -2.3535   -0.795548  -3.41446  -0.663718  -0.0831496  -0.501192   
36
Energy=-232.413604941 Properties=species:S:1:pos:R:3:forces:R:3
C -6.821    -0.839293 -0.784535  -0.331508    0.562604  -0.0391729 
N -5.99249  -0.968387  0.386115  -1.23028     0.0909062  0.339633  
C -6.56165  -1.61702   1.53417    0.672883   -0.42251    0.597551  
C -4.64335  -0.764485  0.286921   2.3121      0.230085  -0.119583  
C -4.06556   0.484282  0.625382   0.252486   -1.34217    0.347456  
C -2.69528   0.66458   0.498655   0.204955   -0.341724  -0.264755  
C -1.83721  -0.329952  0.0350666 -0.504505   -1.93359   -0.0397078 
C -0.387573 -0.298942 -0.118956   1.11295     1.61754   -0.00869721
C  0.303497  0.815725 -0.435317  -1.48115     1.18385   -0.626658  
C  1.71544   1.17283  -0.507491   1.29573    -1.37572    0.636962  
C  2.53854   1.08051  -1.64278    0.179918   -0.219911   0.537546  
C  3.91074   1.05347  -1.48939   -0.00677034  0.642179   1.8691    
C  4.49996   1.23718  -0.200476  -1.44749     0.0347033 -1.22897   
N  5.90803   1.31453  -0.174404   1.4491     -1.4392     0.0504983 
O  6.56148   0.358695 -0.604275  -0.894911    0.868091   0.109994  
O  6.41347   2.2984    0.304603   0.0460549   0.555337   0.281652  
C  3.69687   1.44459   0.93156    0.740396    0.323126  -0.861959  
C  2.33119   1.40539   0.739703  -0.390143   -0.349004   0.455982  
C -2.42336  -1.60178  -0.210063   0.00865251  0.549772  -0.633737  
C -3.78266  -1.79879  -0.158876  -0.235186    1.57354    0.208818  
H -6.32451  -0.200672 -1.53734    0.0228539  -0.591935   0.273178  
H -7.68418  -0.253166 -0.454904  -0.398353   -0.099939  -0.222424  
H -7.19924  -1.77918  -1.2498     0.476619    0.32078    0.251591  
H -6.28171  -1.20866   2.53799    0.00389363  0.247321  -0.952662  
H -7.60868  -1.56747   1.41112   -1.28394     0.288622   0.146037  
H -6.3492   -2.69008   1.62151    0.382537   -0.25597   -0.255479  
H -4.64737   1.21092   1.16921   -0.15644     0.165375  -0.399729  
H -2.2437    1.58394   0.771881   0.149781    0.802474   0.212772  
H  0.193489 -1.19913   0.0547251 -0.344491   -0.0392453  0.0214159 
H -0.234946  1.75201  -0.695737  -0.372604   -0.651298   0.264035  
H  2.19384   0.954411 -2.65204   -0.546416   -0.0558903  0.0149536 
H  4.53659   0.975419 -2.33956    0.493912   -0.166326  -0.481756  
H  4.18091   1.65153   1.88956   -0.3679     -0.171898  -0.359027  
H  1.693     1.45959   1.62819    0.160324    0.0497928 -0.414674  
H -1.84532  -2.41518  -0.626952   0.322389    0.0881925  0.224369  
H -4.21041  -2.68813  -0.543319  -0.295456   -0.73796    0.0654415 
36
Energy=-231.927090995 Properties=species:S:1:pos:R:3:forces:R:3
C -3.94866    4.25698    2.87216  -0.744213   0.564554    0.0454423 
N -4.06415    3.69536    1.54993  -0.870909   0.821185    0.273283  
C -4.62589    4.49716    0.499108  0.331663  -0.287056   -0.941805  
C -3.37918    2.54442    1.27109   1.11514   -1.9828     -0.562046  
C -4.01041    1.27869    1.35652   0.914404   0.598284   -0.677293  
C -3.28378    0.128332   1.08283   0.542655  -0.207383   -0.160615  
C -1.93546    0.145797   0.733529  2.14634    1.84573    -3.91757   
C -1.13625   -0.846378  -0.142657 -1.29615   -1.3544      2.37005   
C -0.0861806 -0.912466  -0.987126 -0.585799   2.39798    -0.181113  
C  0.68222   -2.05419   -1.41779  -0.0879    -1.06763     0.280296  
C  0.094841  -3.3006    -1.6941    0.658834  -0.502103    0.406649  
C  0.89474   -4.42043   -1.80951   1.38817    1.13348    -0.168314  
C  2.31829   -4.30198   -1.76798  -1.67261    0.324616   -0.300782  
N  3.0492    -5.48243   -2.01596  -0.486658  -1.30349     0.387919  
O  2.44756   -6.56104   -2.01327   0.369267   0.962626   -0.0668903 
O  4.23844   -5.38962   -2.18923   0.784726   0.145744   -0.177076  
C  2.92862   -3.04869   -1.60605  -0.394605  -0.703569   -0.310772  
C  2.08961   -1.96671   -1.43636   0.140185   0.681105    0.405254  
C -1.34683    1.42865    0.563227 -0.0487723  0.217259    1.15433   
C -2.01493    2.58498    0.888344 -1.06807   -0.776138    0.874577  
H -4.53647    3.65488    3.58841   0.516937  -0.0807472  -0.00787034
H -4.49251    5.20367    2.79945   0.271191   0.133248    0.395888  
H -2.93235    4.47283    3.27647  -0.443476  -0.409314   -0.481441  
H -5.31273    3.98218   -0.2191    0.38611   -0.124179    0.881932  
H -5.13852    5.28792    0.974256 -0.965932   0.798895    0.331537  
H -3.89758    4.99797   -0.15126   0.512201  -0.140303   -0.0641639 
H -5.08474    1.22247    1.42662   0.0483442 -0.00110219  0.468363  
H -3.74726   -0.824465   1.11701  -0.587895  -0.672038    0.0379634 
H -1.50882   -1.78902    0.245604  0.299849  -0.831625   -0.352428  
H  0.296803   0.0088922 -1.4758   -0.185922  -0.236825    0.708919  
H -0.960273  -3.49002   -1.75876  -0.244      0.494632    0.0760042 
H  0.458274  -5.36397   -2.00905  -0.143421  -0.688624   -0.0467544 
H  4.01901   -2.98473   -1.64905  -0.517435   0.0929965   0.139245  
H  2.54971   -1.00043   -1.20346  -0.248221  -0.285071   -0.220191  
H -0.292241   1.53846    0.350307 -0.0655664 -0.299416   -0.298211  
H -1.49448    3.50519    0.951788  0.231546   0.741488   -0.302312  
36
Energy=-231.16903943 Properties=species:S:1:pos:R:3:forces:R:3
C -1.85758   -4.5873    3.38727  -0.741061   -0.181774  -0.123464  
N -1.23463   -3.31014   3.6181    0.286906   -1.58977    1.29248   
C -0.20944   -3.26954   4.62315   0.623256   -0.730737   0.00340382
C -1.37786   -2.29925   2.70751  -0.0286191   1.6124    -1.4788    
C -2.35648   -1.28969   2.88336   1.291      -0.159426  -0.427798  
C -2.48751   -0.286444  1.93334   0.356051    0.505135  -0.644391  
C -1.70315   -0.22044   0.784111  4.42297    -0.0999695 -1.43611   
C -1.22806    0.875542 -0.199897 -3.04586     0.396728   0.875065  
C -0.761675   0.880263 -1.46584   0.520288   -2.90736   -1.64057   
C -0.945394   1.75696  -2.62991  -0.12502     1.92419    2.11558   
C -0.516251   1.71351  -3.96739   0.245504    0.137513   0.566823  
C -0.569908   2.85832  -4.73793  -1.17735     0.949484   1.35913   
C -1.16596    4.05105  -4.22379   0.418075   -1.86199    0.0158513 
N -1.27763    5.12187  -5.13497   1.25498     1.62457   -0.477367  
O -0.245023   5.67103  -5.53188  -0.804863   -0.886656   0.366101  
O -2.38247    5.48144  -5.45583  -0.613355    0.0144604 -0.0128648 
C -1.70365    4.08227  -2.92787  -0.0387464   0.0126608 -0.99296   
C -1.57513    2.93369  -2.17443  -0.095385    1.0371     0.00482634
C -0.667336  -1.18796   0.673637 -0.847785   -1.16013   -0.00601011
C -0.549854  -2.23278   1.5589   -1.37385     0.20862    0.631963  
H -2.48003   -4.54767   2.4751    0.555244   -0.0877411  0.176441  
H -2.57561   -4.71309   4.20329  -0.0922461  -0.469537   0.197112  
H -1.19076   -5.48065   3.37335  -0.153683    0.730591  -0.180878  
H  0.842584  -3.44979   4.28619  -0.504969    0.202821  -0.25649   
H -0.274392  -2.32634   5.0922    0.271586    1.31866    0.463619  
H -0.347661  -3.98897   5.44019  -0.471364   -0.164961  -0.414392  
H -2.8465    -1.18278   3.83767  -0.352203   -0.283711  -0.175196  
H -3.19696    0.490615  2.06241  -0.666718    0.528528   0.306873  
H -1.63772    1.80956   0.171485 -0.0761916   0.260109  -0.0117926 
H -0.264399  -0.022106 -1.88156  -0.424468   -0.0940569  0.686068  
H -0.0689584  0.864528 -4.44955   0.0607359  -0.422838   0.331397  
H -0.2403     2.83497  -5.74361   0.28562     0.0804002 -0.619734  
H -2.21444    4.98831  -2.59162   0.287217   -0.430048   0.00310195
H -1.894      2.97625  -1.12746   0.00936114  0.0739618 -0.738192  
H -0.0481922 -1.24877  -0.210963  0.0319099   0.341425   0.145807  
H  0.0899653 -3.04879   1.34339   0.713026   -0.428657   0.0953594 
36
Energy=-232.668524921 Properties=species:S:1:pos:R:3:forces:R:3
C -1.5054     5.77094  -0.2071     -0.924514  -0.322172  -0.131158 
N -0.39359    4.8574   -0.231709    0.69642    1.99657    0.257983 
C  0.908435   5.44093  -0.066718    0.691957   0.048787   1.08591  
C -0.579648   3.50783  -0.106704   -0.405713  -2.04058    0.228013 
C -0.651017   2.67058  -1.24764     0.687309  -0.0035731  1.18766  
C -0.856546   1.30731  -1.08807    -0.19131   -0.137586   0.404031 
C -1.01317    0.702613  0.156965    0.497607   0.805382   1.99582  
C -1.20292   -0.70401   0.500515   -0.167705  -0.365711  -1.3599   
C -1.92367   -1.55896  -0.254287    0.547412   0.978131  -0.599145 
C -1.89559   -2.98593  -0.101798   -0.840027  -0.92104    0.417267 
C -0.790241  -3.74979   0.310034   -0.286867  -0.389615  -0.338297 
C -0.875345  -5.12817   0.307568   -1.91419    0.138707  -0.0981696
C -2.1116    -5.77771   0.00422427  1.08213    1.32815    0.458975 
N -2.10786   -7.18188   0.138536   -1.3115    -1.23925   -1.10189  
O -2.70929   -7.84901  -0.709175    0.405809   0.757935   0.588389 
O -1.56114   -7.66849   1.09626     0.525056  -0.0480278  0.412961 
C -3.25888   -5.02875  -0.299544    0.70567   -0.620531   0.122223 
C -3.11203   -3.65761  -0.342306   -0.307425   0.128617  -0.721063 
C -0.845727   1.5446    1.2902     -0.696519   0.0788538 -0.300622 
C -0.707256   2.90684   1.17073    -0.24762   -0.0782525 -1.53796  
H -2.24901    5.41805   0.530173    0.141117   0.406749   0.116391 
H -2.0106     5.6746   -1.1729     -0.196791   0.335924  -0.224728 
H -1.26935    6.84869  -0.0469264   0.158943  -1.08209    0.0374369
H  1.66542    4.85427   0.512583   -0.81345   -0.0655067 -0.481371 
H  1.27579    5.63201  -1.03749     1.02286    0.122966  -1.30489  
H  0.910827   6.42321   0.422508   -0.488532  -0.143436   0.201645 
H -0.342276   3.05088  -2.20802    -0.431043   0.145741  -0.0683168
H -0.886768   0.663276 -1.92956    -0.035815  -0.328294  -0.777137 
H -0.714435  -1.12037   1.37582     0.0223521  0.394568  -0.0626931
H -2.50676   -1.18308  -1.1221      0.398071  -0.228819   0.728962 
H  0.174576  -3.35683   0.570878   -0.0150848  0.533268  -0.0683878
H -0.0437493 -5.71003   0.608368    0.503359  -0.488694   0.0869696
H -4.2041    -5.55452  -0.457659    0.389835   0.358504  -0.0234807
H -3.96975   -3.06653  -0.680812    0.321873  -0.150293   0.33958  
H -1.00705    1.17415   2.29335     0.173658  -0.34313   -0.0850902
H -0.792601   3.53117   2.02197     0.302656   0.43774    0.614076 
36
Energy=-233.056349491 Properties=species:S:1:pos:R:3:forces:R:3
C  6.50867   -1.17066    1.91462    -0.190912  -0.210302  0.197922  
N  5.9995    -0.79615    0.631061    2.10399    0.353056  0.259393  
C  6.93278   -0.79587   -0.465939   -1.00375   -0.323436 -1.02556   
C  4.65445   -0.696322   0.440551   -1.68561   -0.408105 -0.562159  
C  4.02469    0.544625   0.451334    0.0599803 -0.369468 -0.302246  
C  2.65528    0.668545   0.307552    0.519803  -0.413207 -0.634537  
C  1.86458   -0.431091  -0.00421184  0.527341  -1.13027   0.312379  
C  0.437684  -0.336471  -0.243672    0.108243  -0.739869 -0.239994  
C -0.335208   0.766895  -0.25058     1.20589   -0.237238 -0.00473502
C -1.73164    0.845476  -0.451327   -1.03034   -0.161082  0.197933  
C -2.53739   -0.140871  -1.02269     0.0583671 -0.681544 -0.523034  
C -3.88296    0.0500062 -1.21452    -0.955657   0.357949  0.312747  
C -4.53159    1.18907   -0.695968    1.31193    0.343408  0.193702  
N -5.93899    1.36355   -0.772294   -0.384119  -0.79238  -0.653004  
O -6.55941    0.559627  -1.46481     0.296888   0.322979  0.286298  
O -6.46859    2.26216   -0.15465     0.197245   0.226582  0.136481  
C -3.71857    2.19425   -0.103639   -1.61549   -0.254604 -0.25437   
C -2.37981    2.00265    0.00765462  0.812295   0.861866 -0.131113  
C  2.53009   -1.72117   -0.00781911 -1.83377    0.691849 -0.272549  
C  3.8656    -1.85667    0.208169    0.303384   0.888504  0.776555  
H  5.7559    -1.7269     2.48909     0.377025  -0.374413 -0.232302  
H  6.63681   -0.25292    2.44263     0.460664   0.863055  0.984256  
H  7.49067   -1.65745    1.839      -0.562419  -0.217281  0.0670914 
H  7.99      -0.618124  -0.240729   -0.579923   0.027163  0.311043  
H  6.7889    -1.77092   -0.938749    0.73209   -0.421006 -0.397737  
H  6.58302   -0.0949486 -1.23629     0.252537   0.263875  0.257593  
H  4.62744    1.42888    0.520097    0.175627   0.187378  0.267573  
H  2.27492    1.65646    0.292237   -0.536741   0.602005  0.141636  
H -0.0163267 -1.31011   -0.451886   -0.0394848  0.317439  0.119614  
H  0.114336   1.72908   -0.0776441   0.261375   0.146305  0.202982  
H -2.1468    -1.09027   -1.40361     0.194159   0.534746  0.201452  
H -4.47281   -0.695023  -1.73887     0.020716   0.113565  0.189678  
H -4.2152     3.10934    0.231483    0.255349  -0.379344 -0.034779  
H -1.75878    2.82722    0.381633   -0.301591  -0.426175  0.00682633
H  1.91497   -2.61646   -0.206393    0.332222   0.570136  0.0941113 
H  4.30914   -2.82914    0.318694    0.152687  -0.132134 -0.249141  
36
Energy=-232.070472146 Properties=species:S:1:pos:R:3:forces:R:3
C -1.0713     4.84967  -1.94075    0.441962     0.608435   0.159338  
N  0.308972   4.5559   -1.69396    0.456509     0.573592  -0.722357  
C  1.32063    5.57752  -1.56645   -1.45148      0.855602   0.642136  
C  0.637483   3.27162  -1.38077    0.567455    -2.04067    0.884202  
C  1.12221    2.40369  -2.35464    0.00506844   0.216726   0.659156  
C  1.41787    1.08302  -2.07233    0.734403    -0.232004   0.899979  
C  1.38571    0.603978 -0.768069  -1.99214      1.22075    3.1039    
C  1.671     -0.706376 -0.147162   0.931567    -0.878235  -2.20618   
C  1.11949   -1.51032   0.782537  -0.78012      2.25418   -1.1673    
C  1.42599   -2.84435   1.14604    1.61534     -1.31436    0.311178  
C  1.70006   -3.89424   0.267859  -0.261263     0.246063  -0.710395  
C  2.0391    -5.14399   0.722772   0.56247     -0.898703   1.06532   
C  2.27841   -5.37307   2.09293   -0.973129     1.70847   -0.584913  
N  2.73352   -6.63292   2.56551    1.24935     -0.888391   0.625907  
O  3.95088   -6.76742   2.66922   -0.893614     0.268725  -0.211933  
O  1.93721   -7.49252   2.87603   -0.140791     0.342148  -0.228552  
C  2.01071   -4.30526   2.99315    0.60857     -1.99707    0.0477167 
C  1.60949   -3.10091   2.51365   -0.952141     0.859107   0.262759  
C  0.873789   1.5154    0.239141   0.375053    -1.13378   -0.268372  
C  0.509715   2.79366  -0.047375  -0.329946     0.174394  -1.13022   
H -1.33503    4.8018   -3.00575   -0.193884    -0.57904    0.104925  
H -1.13487    5.88345  -1.68638   -0.744626     1.00467    0.268754  
H -1.74051    4.29427  -1.26942    0.17021     -0.108223  -0.495159  
H  2.19475    5.57269  -2.2267    -0.387949    -0.412562  -0.0306473 
H  0.714943   6.47435  -1.72076    0.640309     0.473351  -0.363826  
H  1.63439    5.67007  -0.517622   0.444876    -0.29831   -0.00928434
H  1.32028    2.78775  -3.33607   -0.206375     0.0329889 -0.291612  
H  1.81559    0.512641 -2.87069    0.16633     -0.780951  -0.497596  
H  2.50658   -1.07716  -0.748651   0.0733535   -0.774072   0.379261  
H  0.277382  -1.15959   1.35319   -0.289032     0.513695   0.170124  
H  1.60593   -3.80858  -0.81972   -0.107961     0.364256   0.494757  
H  2.16284   -5.96613   0.0251245  0.0720306    0.154002   0.104432  
H  2.12647   -4.50793   4.06173   -0.000336604  0.240473  -0.405458  
H  1.31855   -2.31967   3.22811    0.335158    -0.279216  -0.318056  
H  0.793707   1.14365   1.27583    0.0846792    0.239656  -0.704939  
H  0.0234093  3.40559   0.689975   0.170094     0.264304   0.162953  
36
Energy=-231.666635677 Properties=species:S:1:pos:R:3:forces:R:3
C -0.912424   -3.36259    4.32756   -0.504459    0.118328  -0.264476  
N -0.161765   -3.51244    3.1161     0.00314075 -2.36048    1.89385   
C  0.00237797 -4.85391    2.61702    0.943767    0.506203  -1.30531   
C  0.186774   -2.41376    2.39027    0.0993071   1.37679   -1.36847   
C  1.44388    -1.83474    2.53551   -0.675272   -0.177279  -0.113623  
C  1.80447    -0.692236   1.84562   -0.319833   -0.0558697 -0.965263  
C  0.979542   -0.157367   0.863259  -1.91721    -2.06081   -1.00927   
C  1.28348     0.875893  -0.135496   0.960032    1.84935    0.13835   
C  1.67051     0.899647  -1.42564   -0.54972    -2.86088   -0.890125  
C  2.15502     1.81396   -2.446     -0.704901    2.58651    1.9994    
C  1.99846     1.96265   -3.82512   -0.193198   -1.29314   -0.0905845 
C  2.45422     3.07592   -4.48594    0.497869    1.18513    0.0306609 
C  2.9563      4.18349   -3.773     -0.251438   -1.10212    1.07692   
N  3.32064     5.39809   -4.4126     0.411023    0.017706  -1.18154   
O  3.79037     5.30454   -5.54459   -0.312164   -0.0682949  0.524957  
O  3.14893     6.4556    -3.84547   -0.0247911  -0.176927   0.368652  
C  3.10981     4.04331   -2.36622    0.391305    1.38899   -1.21988   
C  2.71199     2.89999   -1.75307    0.956745    0.320403   0.509092  
C -0.331226   -0.765274   0.723408   1.04278     1.30626   -0.71121   
C -0.719698   -1.84408    1.45406    0.582441   -0.0638432  1.21914   
H -1.28055    -4.3366     4.67664    0.590331    0.373714   0.216095  
H -1.78146    -2.84184    3.99432   -1.31525     0.850889   0.403473  
H -0.422627   -2.74724    5.09467    0.111082   -0.460621  -0.0122612 
H -0.530542   -5.66874    3.11911    0.0732498   0.696272   0.00799616
H -0.273807   -4.79392    1.56104   -0.379578   -0.540133  -0.230547  
H  1.07917    -5.06849    2.57783    0.0918991  -0.467514   0.293984  
H  2.16734    -2.32123    3.15991    0.0767173   0.0173019  0.350798  
H  2.79482    -0.34928    1.99555    0.696555    0.568902  -0.0286459 
H  1.21003     1.81621    0.419369   0.129719    0.414502  -0.430459  
H  1.71285    -0.0200758 -1.98252   -0.394627   -1.40951    0.508323  
H  1.56431     1.18967   -4.4678     0.0669384   0.0601249  0.553405  
H  2.39957     3.13125   -5.56848   -0.0899186   0.0673368  0.202684  
H  3.56791     4.87628   -1.82526   -0.275177   -0.299674  -0.140429  
H  2.92421     2.77451   -0.683183  -0.236369    0.203597  -0.556415  
H -1.02383    -0.329091  -0.0178005  0.494832   -0.244014   0.415415  
H -1.73366    -2.19777    1.41647   -0.0758206  -0.267187  -0.194695  
36
Energy=-231.641242836 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88563  -0.655954  -1.24624    0.121946   0.172687  -0.0570416 
N  5.88854   0.35197   -1.44373    2.13141    0.070572   0.10687   
C  6.19667   1.44953   -2.32469   -1.36874    0.534888   0.118999  
C  4.62303   0.0942589 -1.01075   -2.1077    -0.36455   -0.068817  
C  4.16742   0.606597   0.200288   0.158884  -0.298051  -0.598648  
C  2.9042    0.320683   0.68383   -0.501644   0.247998  -0.864124  
C  1.97925  -0.369586  -0.0905113  0.907404   0.31843   -2.21113   
C  0.559984 -0.52472    0.214409  -1.11626   -0.730117   1.00257   
C -0.45426   0.354106   0.331887   1.20904    3.20676    0.170656  
C -1.79209   0.453712   0.910201  -0.291334  -3.32604   -0.577315  
C -2.73621   1.41822    1.2665     1.17636    0.93652   -0.154781  
C -3.97697   1.07138    1.73979   -0.885084  -0.999344   0.147582  
C -4.40197  -0.272652   1.73398    1.62578    0.486775  -0.125175  
N -5.72389  -0.627149   2.11456   -0.850521  -0.994138  -0.402347  
O -6.33611  -1.34137    1.32345    0.489414   0.393041   0.391645  
O -6.17974  -0.26306    3.17714    0.306527   0.368845  -0.0846761 
C -3.44872  -1.26053    1.36292   -1.99067   -0.135657   0.498641  
C -2.20642  -0.886108   0.965589  -0.267236  -0.898121   0.729022  
C  2.46597  -0.904103  -1.34933   -1.65305   -0.0797776  1.15443   
C  3.73235  -0.689364  -1.79517    0.79026    0.16597    1.02131   
H  6.80647  -1.14303   -0.265144  -0.373066  -0.18952   -0.491338  
H  7.80011  -0.108356  -1.21007    1.09817    0.172797  -0.0329224 
H  6.935    -1.3407    -2.10396   -0.0198404 -0.45024    0.331441  
H  7.1489    1.43665   -2.86609   -0.370613  -0.412491   0.424411  
H  5.35094   1.49831   -3.01559    0.201334   0.120765  -0.674496  
H  6.09732   2.37954   -1.74825    0.470197   0.193861   0.00128578
H  4.7968    1.28357    0.743934   0.272531  -0.0462692  0.242441  
H  2.63677   0.787073   1.59589   -0.484037   0.116153   0.743146  
H  0.385562 -1.57901    0.450032  -0.194698   0.0610656  0.0862853 
H -0.293898  1.38546    0.0703426  1.34973    0.600419  -0.520103  
H -2.53263   2.49399    1.24961    0.303853  -0.440099  -0.108952  
H -4.66236   1.83564    2.09206    0.094115  -0.122515  -0.162731  
H -3.75807  -2.3075     1.42988    0.129912   0.371894  -0.14185   
H -1.4574   -1.66552    0.773408  -0.720704   0.374606  -0.0067864 
H  1.76402  -1.49681   -1.96195    0.360535   0.400635   0.397405  
H  4.10118  -1.19486   -2.66872   -0.0022029  0.172242  -0.284911  
36
Energy=-232.527196833 Properties=species:S:1:pos:R:3:forces:R:3
C  5.52193    -3.9249    0.304893   0.138307  -0.154236    0.68536  
N  4.36645    -3.57881   1.07802    0.0341601 -1.4342     -0.200431 
C  4.19689    -4.11194   2.40555    0.159804   1.17804     0.406708 
C  3.54652    -2.60506   0.59331   -1.21937    1.6763     -0.38809  
C  2.39053    -2.93289  -0.108737   0.45437    0.363387    0.306722 
C  1.56734    -1.96363  -0.651124  -0.138847   0.752383    0.624575 
C  1.77894    -0.615047 -0.390071   1.74694    0.554006    2.42473  
C  0.900906    0.534671 -0.651006  -0.350287  -0.391366   -1.64583  
C  0.0604353   1.30874   0.0626175  1.31629   -1.67529     0.0223168
C -0.859799    2.25439  -0.447406  -0.620934   0.871299   -0.270105 
C -1.07634     2.58414  -1.78642    0.559368  -0.0885917  -0.692775 
C -1.9246      3.60003  -2.15001   -1.06375    0.41276     0.15097  
C -2.73143     4.2449   -1.19072    0.904088  -1.04818     0.245493 
N -3.70874     5.20278  -1.57198   -0.0572711  1.00551     0.789898 
O -3.97039     6.05669  -0.727484  -0.0260381 -0.402584   -0.303965 
O -4.22        5.17051  -2.67062    0.284852  -0.352353   -0.079794 
C -2.52355     3.90743   0.17499   -1.06383    1.17207    -0.931858 
C -1.62528     2.94527   0.504735   0.624593  -0.0616255   0.861007 
C  2.99       -0.283521  0.338375  -1.42318    0.72935    -0.692994 
C  3.84371    -1.23112   0.809372   0.058747  -1.11941    -0.798996 
H  5.37968    -4.83693  -0.290121  -0.12914    0.363442   -0.460349 
H  6.2272     -4.19362   1.05845    1.21883   -0.25948     0.408136 
H  5.92778    -3.06644  -0.247673  -0.369545  -0.408232   -0.127722 
H  4.2784     -5.19627   2.53829   -0.0161456  0.235048   -0.398775 
H  4.96069    -3.58542   2.98378    0.403015  -0.48317     0.744296 
H  3.25915    -3.74275   2.84306   -0.024517  -0.367033   -0.419395 
H  2.10656    -3.96431  -0.182904   0.074878  -0.25699    -0.217186 
H  0.692522   -2.31162  -1.13537   -0.734533   0.0472621  -0.531315 
H  0.975915    0.680849 -1.73289   -0.525682   0.411043   -0.0240445
H  0.00830927  1.18863   1.13064    0.105923  -0.22601     0.269611 
H -0.548461    2.10388  -2.61691    0.0135289  0.0323597   0.593928 
H -2.0111      3.89562  -3.19073   -0.104246  -0.0878336   0.166622 
H -3.09825     4.46161   0.922618   0.201348  -0.31677    -0.257693 
H -1.41187     2.76525   1.56657   -0.254243  -0.0283938  -0.475715 
H  3.20581     0.784402  0.51812   -0.216105  -0.647765   -0.109544 
H  4.78951    -0.95521   1.23829    0.0386137  0.00525505  0.3262   
36
Energy=-231.818729931 Properties=species:S:1:pos:R:3:forces:R:3
C -4.19113   -1.47138    0.825388   0.187535  -0.0361508  -0.0467218
N -3.69679   -0.224608   0.327166  -1.53935    0.716789   -0.178654 
C -4.59028    0.901832   0.216142  -0.0432468 -0.139273    1.45556  
C -2.3561    -0.0403632  0.172182   2.0551     0.358799    0.161614 
C -1.76221   -0.157301  -1.08093   -0.211282   0.381686    0.597822 
C -0.397643  -0.0216414 -1.25656    0.333221   0.804957    0.581443 
C  0.422819   0.386172  -0.211508  -1.19318   -1.25377     2.33202  
C  1.87841    0.538669  -0.18749    1.6383     0.518694   -1.10755  
C  2.87758   -0.364894  -0.179665  -1.84306   -1.90242    -0.592515 
C  4.31757   -0.425258  -0.293095   0.772212   2.98838    -0.0400345
C  5.18881   -1.05671   -1.18235   -0.928101  -0.869048   -0.115071 
C  6.53363   -0.782493  -1.19026    1.07691    0.80541     0.489486 
C  7.06146    0.264377  -0.407611  -1.72575   -0.730249    0.344552 
N  8.43191    0.628623  -0.491731   0.892471   1.24246    -0.146545 
O  8.66475    1.75288   -0.930626  -0.326206  -0.725872    0.295498 
O  9.29522   -0.131942  -0.110045  -0.388301  -0.24833    -0.137631 
C  6.17795    0.919148   0.49402    2.09106    0.123346   -0.459822 
C  4.86579    0.574705   0.525063  -0.100446   0.0499375   0.906552 
C -0.205358   0.500141   1.09219    1.57814    0.260168   -0.852217 
C -1.53537    0.293632   1.28463   -0.506361  -0.716581   -0.889923 
H -3.44097   -1.96535    1.45731   -0.354337   0.291848    0.336489 
H -4.2853    -2.09758   -0.0327897 -0.444355  -1.09718    -0.746679 
H -5.18641   -1.36668    1.27868    0.51987   -0.0392258   0.211074 
H -5.07455    1.1033    -0.745595   0.257361  -0.277685   -0.0156752
H -5.3283     0.667456   0.987744  -0.681909   0.360609   -0.328622 
H -4.11225    1.81285    0.601614   0.16212   -0.00253207 -0.462622 
H -2.38978   -0.303911  -1.93802   -0.148963  -0.277736   -0.157765 
H -0.0459029 -0.0912071 -2.25272    0.627445  -0.195729   -0.635132 
H  2.11357    1.59639   -0.340389   0.396562  -0.0975552   0.0960015
H  2.64603   -1.40902   -0.0613728 -1.27143   -0.605888   -0.0652827
H  4.87349   -1.84133   -1.87803   -0.269537   0.351803    0.372311 
H  7.20431   -1.34754   -1.82966   -0.146299   0.165051    0.0283029
H  6.60555    1.68059    1.15258   -0.271341  -0.210695   -0.276479 
H  4.22082    1.02483    1.29112    0.300371  -0.0560243  -0.516542 
H  0.434266   0.777058   1.94866   -0.334893  -0.191418   -0.557494 
H -1.95024    0.26686    2.27549   -0.160333   0.253415    0.120246 
36
Energy=-232.533195191 Properties=species:S:1:pos:R:3:forces:R:3
C  1.90835    5.51836  -1.42085    -0.532649    -0.452678   0.025674  
N  1.72179    4.90759  -0.13958    -0.234065     1.56653    0.28526   
C  1.23918    5.71561   0.957485    1.27558      1.18043   -0.273191  
C  1.70864    3.55247  -0.00213366 -0.596285    -2.05263   -0.00992942
C  2.84529    2.86924   0.419617   -0.646898     0.16663   -0.0417332 
C  2.87151    1.49075   0.521552   -0.843045    -0.459873   0.64264   
C  1.71641    0.736987  0.350737   -2.83726      0.745471  -2.15231   
C  1.42933   -0.709916  0.405365    2.13908     -0.0447071  1.24357   
C  0.878741  -1.63463  -0.404938    0.235498     2.00202    0.186716  
C  0.800728  -3.02851  -0.185291   -0.388026    -1.0065     0.447185  
C  1.46338   -3.74958   0.809466    0.695991     0.136044   0.466453  
C  1.37201   -5.11666   0.890215   -0.686424    -0.947999  -0.00325121
C  0.477276  -5.83018   0.0671481   0.118053     1.30813   -0.600158  
N  0.278713  -7.23014   0.200605    0.215034    -0.435578   0.941899  
O  0.540631  -7.72498   1.29483     0.000772253  0.337162  -0.544427  
O -0.155111  -7.86767  -0.734699   -0.080384     0.192345  -0.239257  
C -0.208958  -5.10096  -0.942593    0.148791    -1.65925    0.492769  
C -0.0418798 -3.75774  -1.03858     0.0301225    0.649154  -0.954893  
C  0.537896   1.4584   -0.0941275   0.486409    -1.20961    0.23779   
C  0.527442   2.80668  -0.26911     1.03326      0.448089  -0.122621  
H  0.930925   5.75115  -1.86415     0.130417     0.681785  -0.135232  
H  2.3094     4.73954  -2.02918     0.54549     -0.490023  -0.705257  
H  2.62778    6.34866  -1.41638    -0.474851    -0.0168813  0.153473  
H  0.382995   5.42578   1.57634     0.167628    -0.395188  -0.556647  
H  2.14413    5.82199   1.5614     -0.25171      0.110587   1.00726   
H  1.09338    6.72651   0.552674   -0.448427    -0.211428   0.129072  
H  3.70447    3.4345    0.723319    0.284632     0.127043  -0.198741  
H  3.77036    1.06656   0.886269    0.653095    -0.654462   0.0809794 
H  1.93589   -1.03242   1.32016    -0.199114    -0.691808  -0.0768387 
H  0.407973  -1.32277  -1.32087    -0.0621706    0.30282   -0.243567  
H  2.13523   -3.28775   1.54046    -0.29368      0.125123  -0.512861  
H  1.96398   -5.6634    1.61724    -0.196955     0.046302  -0.0729667 
H -0.846125  -5.66836  -1.627       0.172302     0.299803   0.293133  
H -0.505951  -3.22786  -1.88079     0.0360109   -0.219623   0.482685  
H -0.380929   0.875683 -0.282662    0.622153     0.342531   0.126946  
H -0.319507   3.29735  -0.712455   -0.218367     0.180233   0.200385  
36
Energy=-232.201602575 Properties=species:S:1:pos:R:3:forces:R:3
C  4.49164  -0.720321   4.74843   0.7135    -0.438424  -0.259934   
N  4.68842  -0.826215   3.3335    0.717433   0.565545  -0.379269   
C  5.88992  -1.35622    2.73211   0.356566  -0.624732   1.91878    
C  3.61144  -0.614011   2.52697  -1.94561   -0.0703337 -1.36356    
C  3.41      0.621899   1.91983  -0.0197467 -0.597865   0.195623   
C  2.30048   0.876656   1.13538   0.201727  -0.866415  -0.544151   
C  1.41341  -0.138236   0.796695  1.30059   -1.43938    0.576566   
C  0.348893 -0.0214683 -0.192261 -1.36591    0.450021  -0.552435   
C  0.358817  0.34435   -1.48876   2.01251   -1.06433    1.43304    
C -0.634406  0.528572  -2.49791  -2.59912    0.207307   0.24218    
C -1.32643  -0.441299  -3.22526   0.650076  -0.616664   0.0186087  
C -2.36862  -0.111896  -4.05539  -1.11996    0.842633  -0.352242   
C -2.88249   1.20045   -4.08296   1.51487   -0.0729191  0.706318   
N -4.0264    1.54522   -4.85096  -1.11787   -0.530375  -0.098413   
O -4.96992   0.758031  -4.82086   0.729406   0.286155  -0.0484867  
O -4.04562   2.58833   -5.46822   0.300304   0.0956018  0.173797   
C -2.18865   2.19248   -3.33681  -1.37666   -0.0609895 -1.39723    
C -1.11788   1.84364   -2.57975   1.04856    0.555065   0.134729   
C  1.62937  -1.42185    1.43929  -1.4176     0.928351  -1.26074    
C  2.67793  -1.65635    2.27243   0.3499     1.16319    0.554722   
H  4.62087   0.303686   5.12363  -0.609149   0.0488859 -0.09396    
H  5.32108  -1.26482    5.13958   0.532632  -0.570894   0.936222   
H  3.57169  -1.22398    5.07558   0.0744316  0.491555  -0.0618593  
H  6.27633  -0.953551   1.78947  -0.651127   0.230175   0.367204   
H  6.59749  -1.19433    3.54949   0.770417   0.126467  -0.490537   
H  5.82068  -2.45146    2.68002  -0.046198  -0.18275   -0.584608   
H  4.16469   1.37676    2.02267   0.0831088  0.252425   0.267263   
H  2.25543   1.83488    0.687425 -0.405026   0.696612  -0.399702   
H -0.607607 -0.216576   0.30221  -0.118945  -0.067436  -0.458779   
H  1.29932   0.505809  -1.98595   0.891406   0.144798   0.296721   
H -1.05074  -1.50102   -3.2285    0.207783   0.510794   0.263084   
H -2.83505  -0.86989   -4.67654  -0.0189151  0.126722   0.172708   
H -2.54512   3.22332   -3.4182    0.150874  -0.397245   0.155267   
H -0.540465  2.63661   -2.08656  -0.397695  -0.404234   0.000722019
H  0.910887 -2.23215    1.22358   0.408919   0.521233   0.0546926  
H  2.74596  -2.57474    2.82612   0.194508  -0.238541  -0.122341   
36
Energy=-232.355399118 Properties=species:S:1:pos:R:3:forces:R:3
C  2.17805    4.57531  -3.15316    0.585417    0.424892   0.23642   
N  3.16993    3.66672  -2.65997    0.313652    0.851673  -0.287362  
C  4.57558    4.0024   -2.64988   -0.263338    0.0827616 -1.77604   
C  2.74471    2.59758  -1.93091   -0.547614   -1.57421    1.61128   
C  2.58356    1.34983  -2.52574    0.274528    0.535027   0.450007  
C  2.1085     0.260945 -1.81867    0.423448    0.0266802  0.915468  
C  1.9129     0.328287 -0.444326  -0.854659    2.58976    0.362636  
C  1.37742   -0.687205  0.46425    0.513432   -1.29594   -0.289439  
C  0.128394  -1.15182   0.661476   1.27501     1.46308   -0.725748  
C -0.257738  -2.20707   1.52064   -0.50515    -0.79801    0.886591  
C  0.57638   -2.99395   2.31667    0.789459   -0.054254  -0.245986  
C  0.0930284 -4.06167   3.03089   -1.04239    -0.507895   0.805211  
C -1.29258   -4.30758   3.11269    0.549739    1.58636   -1.01539   
N -1.8257    -5.32022   3.95409   -0.496581   -1.64692   -0.0677085 
O -2.16775   -6.35874   3.39259    0.158226    0.756036   0.254228  
O -1.91438   -5.1468    5.15055    0.223621    0.365961  -0.32157   
C -2.14991   -3.50379   2.31197   -0.133419   -1.57718    1.29588   
C -1.62991   -2.49901   1.56271   -0.179752    0.436908  -1.01376   
C  2.07855    1.63522   0.165355  -0.338868   -1.73043    0.443059  
C  2.4731     2.72794  -0.540972  -0.178083   -0.170098  -1.21711   
H  1.91226    4.38893  -4.2023    -0.436698   -0.369384   0.247115  
H  2.70361    5.50331  -3.16177   -0.0545753   1.26843   -0.090499  
H  1.3258     4.67549  -2.46714    0.00102859 -0.259931  -0.445417  
H  5.15773    4.08268  -1.72538   -0.63688    -0.121493   0.116072  
H  4.99263    3.24039  -3.31349    0.866974   -0.204167   0.299798  
H  4.67012    4.92286  -3.24222    0.177117    0.0534746  0.456807  
H  2.88734    1.2212   -3.54609   -0.161291    0.059961  -0.316339  
H  2.05581   -0.653569 -2.3495    -0.339543   -0.828762  -0.171226  
H  2.22148   -1.20448   0.930566  -0.327672   -0.0308521  0.289699  
H -0.700167  -0.664086  0.178351  -0.0485009   0.215053  -0.284961  
H  1.66048   -2.85165   2.37578   -0.480731    0.173339  -0.294366  
H  0.772857  -4.71095   3.5733    -0.123033    0.172826   0.00785828
H -3.21689   -3.74426   2.32059    0.395303    0.243805  -0.0238849 
H -2.29438   -1.95156   0.88137    0.24889    -0.147513   0.460018  
H  1.88317    1.72581   1.24839    0.0668765  -0.121575  -0.662801  
H  2.47139    3.70381  -0.0911971  0.286061    0.132577   0.111463  
36
Energy=-232.384527505 Properties=species:S:1:pos:R:3:forces:R:3
C  6.87104   0.383256     0.701209   0.00826205  0.0431146 -0.146414 
N  6.09538  -0.0719653   -0.411668   0.704774    0.0204189 -0.772556 
C  6.74467  -0.646578    -1.56386    0.415175   -0.956211   1.03972  
C  4.74278  -0.165333    -0.28073   -1.98972    -0.602419   0.317145 
C  3.90877   0.825512    -0.789976   0.108246   -0.514993   0.0163079
C  2.53656   0.777421    -0.628659   0.30748    -0.754068  -0.308444 
C  1.91771  -0.339797    -0.0805251  1.12946    -0.51575    1.0284   
C  0.480897 -0.463769     0.0750601 -1.0593     -0.337822  -0.0371198
C -0.456351  0.493689    -0.0651794  1.736       0.697891  -1.2865   
C -1.88888   0.592063    -0.0338759 -1.31229    -2.22813    0.983493 
C -2.82703   0.573673    -1.06737    0.653012    0.492626  -0.657699 
C -4.17367   0.487889    -0.816392  -1.1142     -0.155074   0.872944 
C -4.65118   0.25493      0.489286   1.70264     0.166128   0.0867193
N -6.02634   0.0336065    0.766984  -1.12397     0.629876  -0.518259 
O -6.82261   0.812021     0.246582   0.556265   -0.438521   0.154829 
O -6.36165  -0.891966     1.47432    0.430759    0.0586867  0.12145  
C -3.70032   0.262588     1.54667   -1.9706     -0.208293  -0.199853 
C -2.38136   0.419479     1.26902    0.564932    0.618502   0.641249 
C  2.79655  -1.36499      0.452249  -2.0343      0.332011  -0.243547 
C  4.15102  -1.2867       0.363526   0.288601    1.1937    -0.0507857
H  6.23808   0.62179      1.56639    0.189507   -0.616073  -0.190973 
H  7.27591   1.31906      0.388469   0.860697    1.0695     0.0219908
H  7.70947  -0.2953       0.910023  -0.279026   -0.0237411  0.384343 
H  6.98638   0.000481435 -2.41411   -0.191758    0.173496   0.289538 
H  7.65035  -1.0638      -1.11593    0.576067    0.0709658 -0.589604 
H  6.20481  -1.54049     -1.90521   -0.2509      0.38711   -0.187401 
H  4.34191   1.61811     -1.36801    0.180266    0.309669   0.0687567
H  1.98531   1.55848     -1.08357   -0.646551    0.534161  -0.116403 
H  0.170017 -1.49043      0.291337  -0.126617    0.304051   0.0164977
H -0.155178  1.49743     -0.309314   0.968066    0.454427  -0.159442 
H -2.56038   0.68503     -2.12356    0.295977   -0.0531763  0.516274 
H -4.88847   0.562645    -1.62966    0.102476   -0.139863   0.142398 
H -4.08168   0.155201     2.56616    0.253843   -0.0549869 -0.372509 
H -1.67497   0.516098     2.10396   -0.287059   -0.270957  -0.406324 
H  2.33027  -2.24155      0.935537   0.223761    0.546868  -0.294222 
H  4.77754  -1.9975       0.870339   0.130043   -0.233124  -0.163992 
36
Energy=-232.533864711 Properties=species:S:1:pos:R:3:forces:R:3
C  5.99236   3.32715   -0.725568   -0.120381    1.05653    -0.465965 
N  5.56318   1.97195   -0.922348    3.72133     0.813142   -2.31501  
C  6.67343   1.02777   -0.658599   -0.567534    0.929166   -0.524044 
C  4.2966    1.63201   -0.677551   -2.45265    -1.42887     1.38724  
C  3.51533   0.998947  -1.64718     0.224487   -0.232075    0.835622 
C  2.31243   0.429149  -1.3019     -0.296902    0.325508    0.4881   
C  1.77198   0.473427  -0.00417054  0.876839   -0.308123   -0.457264 
C  0.522585 -0.116306   0.377568   -0.50861    -0.524706   -0.696637 
C -0.403065 -0.735787  -0.397886    0.418269    0.427153   -0.209945 
C -1.65175  -1.27702    0.0766815   0.238806   -0.230884    0.721216 
C -1.86011  -1.64918    1.40796     0.325209    0.31411     0.60343  
C -3.04515  -2.23422    1.76901     0.291925   -0.134025    0.6159   
C -4.01355  -2.54833    0.811307    0.533797    0.13126     1.44146  
N -5.13553  -3.19948    1.32386    -1.44716    -0.1825      0.160563 
O -5.08826  -3.64491    2.45522     0.0129236  -0.233626    0.072201 
O -6.14485  -3.2323     0.640061    0.0336476  -0.12077    -0.247012 
C -3.85417  -2.18796   -0.49        0.831273    0.681376   -0.536183 
C -2.68812  -1.53434   -0.804638    0.791564   -0.151602   -1.29486  
C  2.59517   1.07789    0.952723   -0.920867    0.18979     0.726344 
C  3.75971   1.6862     0.643181    0.763188    1.05114    -1.60294  
H  5.46696   3.76633    0.115927    0.370804    0.20993     0.691598 
H  5.5993    3.92056   -1.57114     0.451734   -0.0232116  -0.0913779
H  7.10879   3.45871   -0.668961   -1.30098    -0.273574    0.0697265
H  7.63624   1.10076   -1.24044    -1.44791     0.169918    0.171413 
H  6.81997   1.28108    0.341098    1.48912    -0.00238686  2.08506  
H  6.26029   0.0649419 -0.628074   -0.269617   -1.55023    -0.571827 
H  3.90734   0.930911  -2.63294     0.109238   -0.137139   -0.557326 
H  1.74877  -0.0585912 -2.04433    -0.564547   -0.398925   -0.838445 
H  0.287754 -0.0500448  1.41332    -0.00101065  0.180888    0.677132 
H -0.274947 -0.820175  -1.47633     0.118249    0.139936    0.214396 
H -1.06347  -1.45888    2.13099    -0.467861   -0.170957   -0.0976616
H -3.28401  -2.5122     2.80258     0.355185    0.137029   -0.447661 
H -4.55187  -2.36642   -1.25404    -0.858449   -0.370422   -0.552763 
H -2.3946   -1.33439   -1.82648    -0.646674    0.141717   -0.277957 
H  2.31439   1.11657    1.99302    -0.403311   -0.0764549   0.140507 
H  4.24108   2.38203    1.29985     0.316867   -0.348104    0.682968 
36
Energy=-229.961017468 Properties=species:S:1:pos:R:3:forces:R:3
C -1.70892   0.782823  -5.01233  -1.07767    0.885061  -0.39796   
N -0.938436  1.61148   -4.12673  -0.572537   1.02125   -1.35148   
C -1.63814   2.82955   -3.64169   1.25013   -0.362751  -0.518001  
C -0.122978  0.993429  -3.27071   1.67092   -1.62204    3.3482    
C  1.23816   1.30236   -3.2142   -0.848476  -0.518763   0.394467  
C  2.00642   0.851757  -2.16655   0.322127  -0.884983   1.29253   
C  1.51302   0.0390025 -1.13015  -3.41986    2.04882    3.46508   
C  1.81388  -0.122483   0.450442  2.36698   -0.586055  -2.15198   
C  1.43795  -0.335875   1.73693  -1.77787   -0.863678  -1.80148   
C  2.21438  -1.10692    2.73168   0.497189   1.40864    0.180707  
C  1.81312  -2.03169    3.7002   -1.07873   -0.049311  -0.736242  
C  2.66915  -2.35875    4.71862  -0.114352  -0.434557   0.264596  
C  3.90215  -1.71508    4.85667  -1.2647    -1.35627    0.0265936 
N  4.61883  -2.12957    5.97948   1.84709    0.0909921  1.0745    
O  4.7175   -3.31699    6.22628  -0.457861   0.0567782 -0.117487  
O  5.18873  -1.26807    6.62787  -0.0837355  0.113637  -0.0153489 
C  4.33405  -0.822368   3.92652  -0.32415    0.265868  -0.761517  
C  3.48403  -0.5741     2.87689   0.176288   0.916884  -0.421687  
C  0.138988 -0.219541  -1.19231  -0.396985  -0.880843  -0.19717   
C -0.636821  0.167816  -2.22676   0.179855   0.0559574 -2.3244    
H -1.07561   0.173394  -5.64837   0.239913  -0.427243   0.530587  
H -2.14693   1.48914   -5.74094  -0.375247  -0.281558   0.222308  
H -2.53597   0.199177  -4.52011   0.630912   0.260358  -0.434439  
H -1.17032   3.53941   -2.90135  -0.166082  -1.47077   -0.725986  
H -1.66239   3.24626   -4.59605  -0.376734   2.22207   -1.40415   
H -2.63683   2.58767   -3.4349   -1.44072   -0.2918     1.16076   
H  1.63539   1.93287   -3.97229   0.379865   0.297859  -0.295834  
H  3.02537   1.11158   -2.13425   1.14814    0.397824   0.00787366
H  2.8333   -0.329948   0.226656  1.62783   -0.719585   1.0393    
H  0.426331 -0.116552   2.0762   -0.0723407 -0.10784   -0.24605   
H  0.817567 -2.47358    3.61513   0.342177   0.0506311  0.184594  
H  2.42861  -3.10518    5.48515  -0.139288   0.343971  -0.457406  
H  5.25833  -0.324956   3.95285   0.975758   0.393241   0.343895  
H  3.66133   0.220312   2.16431   0.747756  -0.0887232  0.0877513 
H -0.363723 -0.78008   -0.420546  0.191676  -0.130204   0.244266  
H -1.59931  -0.260459  -2.41988  -0.607262   0.247131   0.490609  
36
Energy=-230.812683643 Properties=species:S:1:pos:R:3:forces:R:3
C  2.79246   -0.24057   -5.68804  -0.903375   1.09261   -0.579034  
N  3.32711    0.175567  -4.4192    2.93442   -0.809469  -2.20919   
C  4.00007    1.49497   -4.4322   -0.277164  -1.57994   -0.754219  
C  2.7207    -0.267164  -3.31648  -1.56127   -0.0381317  3.14924   
C  3.41549   -1.00011   -2.35139  -0.83101    0.484237  -0.205985  
C  2.85345   -1.22467   -1.11667  -1.09767   -0.0796727  0.777637  
C  1.56626   -0.788816  -0.754334  0.393779   4.7352     0.843359  
C  1.03082   -0.353835   0.671663  0.484516  -2.39437   -0.569726  
C  0.64539    0.554925   1.60307   1.14194    0.178463  -1.97172   
C  0.0785679  0.251634   2.89326  -0.47021   -1.05037   -0.0429188 
C -0.452376  -1.00664    3.19168   0.173025  -0.618711  -0.257227  
C -1.05957   -1.21465    4.40205  -0.178618  -0.620049  -0.119493  
C -1.23793   -0.164703   5.30728   0.185686  -1.6879    -0.537051  
N -1.92816   -0.536111   6.4612   -0.398996   0.450167   1.79421   
O -1.81933   -1.67161    6.88477  -0.0735342 -0.0950288 -0.291492  
O -2.55916    0.330689   7.04247  -0.0968682  0.114287  -0.0834909 
C -0.721656   1.06854    5.05981   0.460396   0.335147  -0.841162  
C -0.0518765  1.22327    3.87097   0.117203   1.18221   -1.1169    
C  0.911937  -0.0234356 -1.7263   -0.900322  -0.324201   0.0868596 
C  1.41261    0.179659  -2.96327   1.10494   -1.30595   -1.69816   
H  3.5827    -0.239882  -6.43139   0.286759  -0.642982  -0.05837   
H  2.17915    0.62055   -6.01044  -0.692123  -0.272614  -0.493535  
H  2.16218   -1.17284   -5.71166   0.986985   0.949826   0.391121  
H  4.96298    1.63474   -5.00153  -0.951864  -0.734249   0.682051  
H  3.22151    2.02459   -4.87759  -0.854241   2.11833   -1.31726   
H  4.02762    1.84794   -3.44564   0.701991   0.261256   1.39086   
H  4.39958   -1.32462   -2.58864   0.513179  -0.228646   0.0574326 
H  3.40183   -1.76341   -0.398446  0.684773  -0.547055   0.801911  
H  0.872114  -1.37421    0.928531 -0.525648  -0.971789   1.51203   
H  0.800966   1.6225     1.45251   0.0701769 -0.126183  -0.239753  
H -0.365196  -1.79771    2.44319  -0.156458   0.162876   0.464047  
H -1.45974   -2.18792    4.71058   0.183603   0.384757  -0.366626  
H -0.79351    1.89234    5.70678  -0.262804   0.64927    0.827601  
H  0.268599   2.19112    3.50923   0.212867   0.304918   0.636671  
H -0.0545284  0.416593  -1.53959  -0.178341  -0.0451222  0.345575  
H  0.809148   0.50914   -3.78447  -0.225731   0.768883  -0.00730841
36
Energy=-230.477065237 Properties=species:S:1:pos:R:3:forces:R:3
C  5.38878   -4.12058  -1.00144    0.503728   1.16453   -0.864794  
N  4.34622   -3.74828  -0.0850319  1.9539    -2.01857    0.588358  
C  4.79483   -3.7758    1.33284   -1.40873    0.16966   -0.329671  
C  3.44422   -2.83219  -0.441279  -2.06886    3.25298   -0.434827  
C  2.07813   -3.12386  -0.447919   0.863069   0.534083  -0.138863  
C  1.15553   -2.11097  -0.565015   0.0153801  1.01773   -0.407068  
C  1.49969   -0.756655 -0.724789   0.355207  -0.0429276  4.21364   
C  0.594875   0.412205 -0.290054  -0.903055   0.33896   -1.22996   
C  0.0255586  1.16419   0.685811   1.59704   -0.894784   1.11894   
C -0.796501   2.40263   0.743502  -0.841662  -1.16663   -2.10427   
C -2.0815     2.37355   1.29319    0.130197  -0.522231   0.764157  
C -2.97623    3.36058   0.973547  -0.396447  -0.126075   0.457218  
C -2.65553    4.34608   0.0356823 -0.595588  -0.423156   1.46744   
N -3.67378    5.27078  -0.200659  -1.32623    0.505528  -0.929256  
O -3.59732    5.97708  -1.18854    0.300215   0.243223   0.00637004
O -4.64996    5.25665   0.53028    0.142896   0.265236   0.0684848 
C -1.41138    4.41681  -0.508136   0.942532  -0.433735   0.339057  
C -0.51418    3.45718  -0.108103   1.15638   -0.722396  -0.778889  
C  2.87289   -0.491398 -0.673547  -0.395691   1.1297    -0.597707  
C  3.80804   -1.46234  -0.604563   0.150843  -2.19583   -0.844198  
H  6.31272   -4.20984  -0.439836   0.204956  -0.726203  -0.20552   
H  5.5844    -3.22288  -1.61583    0.0211549 -0.400482  -0.617068  
H  5.19552   -4.99784  -1.67967   -0.0558742  0.725905   0.920482  
H  4.51358   -2.9999    2.10079    0.220767  -0.386219  -1.44577   
H  4.29788   -4.67418   1.5089    -0.847531  -1.66352    2.07591   
H  5.81093   -4.03307   1.33228    1.51483    0.367022   0.411442  
H  1.78663   -4.13646  -0.307548  -0.315665  -0.476417   0.0634313 
H  0.131415  -2.35129  -0.54924   -1.10867   -0.291295   0.0926575 
H  0.293975   0.641494 -1.28464   -0.88061    1.28737   -0.968637  
H  0.237613   0.982318  1.73868    0.365183  -0.809154   0.051678  
H -2.33772    1.5561    1.97125   -0.0937096  0.317497  -0.241992  
H -3.98426    3.41515   1.40189    0.505982  -0.280463  -0.15363   
H -1.09482    5.14538  -1.1947     0.0109438  0.833503  -0.706523  
H  0.449357   3.33189  -0.583696   0.122027   0.610403  -0.15464   
H  3.25375    0.516075 -0.72339   -0.253964   0.357025  -0.0403758 
H  4.83686   -1.29277  -0.849248   0.415049   0.459735   0.554384  
36
Energy=-229.894936279 Properties=species:S:1:pos:R:3:forces:R:3
C -1.41163   -3.47864  -3.93821  -0.883244   0.297241   -1.14461  
N -0.506354  -2.36309  -3.9668   -0.316018  -0.516766   -1.70821  
C -0.944253  -1.22044  -4.81008   1.14209   -0.750402    0.244184 
C  0.139241  -2.07546  -2.83533   1.24083    1.71358     3.52482  
C  1.53316   -1.99286  -2.7967   -0.974527   0.103451    0.4653   
C  2.16341   -1.44949  -1.70199   0.0579107  0.516941    1.49489  
C  1.48462   -0.990398 -0.55892  -2.77964    4.29536    -0.643327 
C  1.76435    0.206452  0.477483  2.13408   -1.7354      0.492276 
C  1.41464    1.30785   1.18919  -1.96102   -0.729115   -1.94121  
C  1.92582    2.00038   2.37908   2.46947   -1.12495    -0.0027474
C  3.18117    2.60491   2.26562   0.134252   0.259494   -0.52511  
C  3.8472     2.99783   3.39653   0.657419   0.539592    0.226103 
C  3.33313    2.72183   4.66665   0.178698   0.732903   -1.20828  
N  4.12952    3.1457    5.73107   1.5441     0.525002    1.5311   
O  4.67764    2.29423   6.40575  -0.340154  -0.127972    0.0538799
O  4.32295    4.33992   5.88537  -0.345972  -0.297144   -0.255602 
C  2.10869    2.15029   4.81746  -0.517429  -0.0543354  -0.792181 
C  1.43351    1.83848   3.66299  -1.17949   -1.26559    -1.00408  
C  0.0888824 -1.04861  -0.643818 -0.439934  -0.504592    0.652617 
C -0.562432  -1.61518  -1.68151   0.275492  -1.90686    -1.32956  
H -0.898205  -4.40967  -3.72232   0.152109   0.154091    0.693914 
H -1.70467   -3.62257  -4.99416  -0.424219   0.045262    0.302321 
H -2.33675   -3.32751  -3.31511   0.676165  -0.266329   -0.365244 
H -0.354445  -0.262349 -4.88109  -0.455579  -1.3957      0.7511   
H -0.857792  -1.77905  -5.68502   0.137911   0.102004   -2.65007  
H -1.97603   -1.08319  -4.6866   -1.49851    0.950675    0.612701 
H  2.07278   -2.31241  -3.65502   0.439411  -0.117508   -0.33873  
H  3.21318   -1.3802   -1.70171   1.19752    0.119165   -0.0931743
H  2.63764   -0.301429  0.81177   1.50421    0.368567    1.46646  
H  0.55949    1.91952   0.904296 -0.531855  -0.411216   -0.583925 
H  3.5991     2.75005   1.26667   0.0040599 -0.00929118  0.448419 
H  4.81543    3.51211   3.37169  -0.400725  -0.287267   -0.234161 
H  1.65095    1.94156   5.73904  -0.223154  -0.146885    1.02479  
H  0.524393   1.25214   3.66488  -0.281854   0.182834    0.565916 
H -0.539349  -0.668733  0.145839  0.157506   0.136613    0.300685 
H -1.58876   -1.91615  -1.62523  -0.549905   0.60454    -0.0312553
36
Energy=-229.792887795 Properties=species:S:1:pos:R:3:forces:R:3
C -4.18176     1.73784    1.16831   0.166268  -0.482206   1.38148   
N -3.01461     2.4357     0.700193 -3.48202    2.19635   -1.37489   
C -2.79202     3.7475     1.3509   -0.998531  -1.13697   -0.639401  
C -1.98739     1.71777    0.242889  3.23125   -1.22813   -0.35293   
C -1.50555     1.88784   -1.0572    0.354415  -0.234703   1.07231   
C -0.301054    1.33629   -1.42574   1.65737   -1.05496    0.101664  
C  0.491819    0.550652  -0.570013  1.51162   -0.764855   4.18047   
C  1.94508    -0.0531921 -0.222051 -0.988773   0.42017   -4.20952   
C  2.50985    -1.20893    0.210628 -1.73856   -1.30738   -0.300674  
C  3.64302    -1.9472    -0.405226  0.603625   1.77665    1.37999   
C  4.0268     -3.28335   -0.258184 -1.15234   -0.257086   0.374222  
C  5.30169    -3.66099   -0.588358  0.0275111 -0.555131  -0.10428   
C  6.25243    -2.71567   -0.983482 -0.727568  -1.38273   -0.263811  
N  7.51479    -3.23949   -1.26551   1.55436   -0.609268   0.325205  
O  8.49106    -2.58699   -0.946495  0.0488465  0.391399  -0.22559   
O  7.59167    -4.36852   -1.72023  -0.192718   0.170458  -0.116858  
C  5.91307    -1.41008   -1.15354  -0.978467   0.560269   0.00492477
C  4.6072     -1.07853   -0.887675  0.119817   1.03635    0.162624  
C  0.00346353  0.432131   0.736175 -0.960411  -0.554676   0.575613  
C -1.1942      0.921186   1.12143  -2.23338    0.427814  -0.636614  
H -4.94302     2.46581    1.42828  -0.401027   0.0160508 -0.584753  
H -3.88953     1.35273    2.16224  -0.415514  -0.73011    0.155074  
H -4.57545     0.888219   0.543739  0.635028   1.15141    0.348687  
H -3.54208     4.57941    1.22363   0.663335  -1.17028   -0.395071  
H -2.78296     3.39845    2.33229  -0.211809   0.459778   2.57444   
H -1.80008     4.02909    1.16277   1.13858    0.812706  -0.748543  
H -2.07257     2.49469   -1.72072  -0.125478   0.266989  -0.477077  
H  0.0516932   1.49226   -2.40455   0.313013   0.157298  -1.17303   
H  2.51778     0.506791  -0.922592  1.12646    0.25882   -0.727199  
H  2.02177    -1.83413    0.957273 -0.450971   0.0615484 -0.200824  
H  3.28996    -3.99671    0.118396  0.366532   0.0941323 -0.100973  
H  5.65089    -4.69904   -0.532825 -0.375798   0.436396   0.102261  
H  6.56776    -0.65461   -1.47454   0.923295   0.544654  -0.28213   
H  4.26739    -0.0522375 -0.848413  0.656425   0.119456  -0.505973  
H  0.555456   -0.0949565  1.49777   0.0576611 -0.17116   -0.0340359 
H -1.69216     0.596121   2.0122    0.277948   0.280967   0.715217  
36
Energy=-232.086289083 Properties=species:S:1:pos:R:3:forces:R:3
C -1.84497  -4.92844   1.239      0.473693  -0.78492   -0.622345 
N -2.03142  -3.51828   1.04845   -2.26845   -1.37718    0.739898 
C -2.9879   -2.96157   2.04185    0.320597   0.748223  -1.02559  
C -1.00786  -2.74914   0.673645   3.02629    2.29927    0.03426  
C -1.0889   -1.93543  -0.458889   0.181799  -0.100478   0.872593 
C -0.13824  -0.967831 -0.684397   0.574126  -0.202569   0.317877 
C  0.972988 -0.755939  0.151317  -1.58811    0.175349  -0.0262628
C  1.90099   0.319613 -0.0649292  0.204454   0.596377  -0.599073 
C  1.89906   1.35443  -0.943036  -0.579493  -1.06512    0.519504 
C  2.97621   2.30736  -1.05228    0.352167   0.502105   0.374514 
C  3.71012   2.81484   0.0238536 -0.152082  -0.621966   0.563665 
C  4.65967   3.77695  -0.198998   0.482394   0.385953   0.418138 
C  4.84348   4.32517  -1.47152    0.213955  -0.88027    1.0552   
N  5.8184    5.32023  -1.55068    1.39423    1.66714    0.151865 
O  5.45122   6.46096  -1.7617    -0.161408  -0.130872  -0.308542 
O  6.97886   5.03071  -1.31214   -0.400849  -0.251447  -0.107809 
C  4.16041   3.84678  -2.54541   -0.677069  -0.689138   0.0829693
C  3.27132   2.82928  -2.30028   -1.46419   -0.229893  -0.525272 
C  1.00495  -1.55802   1.29775    1.36851    0.36499    0.0295703
C  0.115551 -2.54659   1.52947   -1.19752   -1.21808   -1.21473  
H -0.962002 -5.10121   1.84526    0.0275173 -0.47279    0.853954 
H -1.53747  -5.35445   0.266592  -0.488631   0.0196647  0.0691512
H -2.75377  -5.47759   1.61242    0.997662   0.777686  -0.3633   
H -2.9419   -1.90356   2.4283     0.647646  -1.2602    -0.60614  
H -3.79089  -3.08767   1.39043   -2.63222    0.712775  -0.405132 
H -3.13595  -3.68575   2.78502    0.196177  -0.487569   1.62098  
H -1.92934  -2.05774  -1.09821   -0.407623   0.0397797 -0.417117 
H -0.22873  -0.353908 -1.53394   -0.105213   0.53574   -0.936072 
H  2.76814   0.233711  0.545807   0.618354   0.0322234  0.527479 
H  1.0753    1.50598  -1.63948    0.181667  -0.152349   0.130691 
H  3.50434   2.42375   1.02302    0.213256   0.271252  -0.291652 
H  5.29448   4.18574   0.596285  -0.447776  -0.29687   -0.175375 
H  4.26978   4.19171  -3.53104    0.284999   0.549421  -0.880864 
H  2.57446   2.47702  -3.04901    0.445114   0.0475312 -0.573965 
H  1.77554  -1.44387   2.0432     0.396422   0.234879  -0.0668696
H  0.294294 -3.33139   2.23604   -0.0304043  0.261335   0.783797 
36
Energy=-231.73104676 Properties=species:S:1:pos:R:3:forces:R:3
C  7.12955  -0.328734  -0.418231 -0.401901  -1.43031    0.113715 
N  6.01849   0.580171  -0.4695    4.5877     1.78002    0.972622 
C  6.24819   1.62756   -1.49146   0.168325  -0.822992   0.790298 
C  4.79104   0.165935  -0.150878 -3.24176   -0.564196  -0.315046 
C  4.05592   0.787468   0.861355  0.0399729 -0.367238  -0.77494  
C  2.71389   0.523308   1.00295  -0.135117  -0.639083  -0.335317 
C  2.00952  -0.39091    0.199087  0.328984   2.73519   -0.636354 
C  0.538759 -0.385768   0.194045 -0.473155  -0.384706   0.447279 
C -0.501708  0.474179   0.334872  2.34642   -0.494302  -0.50906  
C -1.87396   0.0214959  0.388886 -0.934515  -0.134826  -0.220129 
C -2.55009  -0.757822  -0.554367  0.929487  -0.261356  -0.327442 
C -3.88456  -1.0177    -0.385275 -0.581845  -0.359507  -0.321122 
C -4.60216  -0.440961   0.666429  0.797964  -0.973254  -0.662658 
N -5.95967  -0.761755   0.700817 -2.1405    -0.447535  -0.273061 
O -6.7601    0.12623    0.47406   0.168363   0.180555   0.283351 
O -6.28779  -1.92575    0.85838   0.414036   0.265189   0.0720274
C -3.97677   0.309113   1.61244   0.887564   0.197331  -0.0435165
C -2.62412   0.486891   1.4555    0.838902   1.2405     0.124484 
C  2.76246  -0.966485  -0.830698 -1.23196   -1.02626    0.175603 
C  4.08966  -0.765668  -0.972884  1.76629    0.41043    1.37052  
H  7.47771  -0.4925    -1.43263   0.803268   0.172921  -0.236884 
H  6.71495  -1.32009   -0.15953   0.345778   0.201099   0.459928 
H  7.95864  -0.075901   0.299842 -0.827611   0.0483395 -0.742459 
H  7.27442   2.06349   -1.65781  -1.12171   -0.714315   0.879587 
H  5.93832   1.07364   -2.31741  -0.02082   -0.394162  -2.62344  
H  5.49332   2.34198   -1.35574  -0.635822   1.53573    0.379221 
H  4.55621   1.49975    1.47159   0.145605   0.418278   0.381398 
H  2.17546   1.01641    1.76042  -0.546881   0.507415   0.833155 
H  0.28582  -1.41934    0.185425 -0.84175   -0.909187  -0.313991 
H -0.344161  1.55037    0.394704  0.0199524 -0.232019   0.103639 
H -1.98797  -1.1433    -1.40821  -0.332927   0.0439246  0.254034 
H -4.46082  -1.65372   -1.0679    0.468922   0.297951   0.132465 
H -4.44807   0.747288   2.44206  -0.726628   0.345493   0.721077 
H -2.05759   1.1807     2.06211  -0.341702  -0.123517   0.623892 
H  2.3156   -1.63584   -1.54821  -0.411232  -0.153152   0.0255601
H  4.71181  -1.40787   -1.56246  -0.109702   0.051545  -0.808439 
36
Energy=-230.032915853 Properties=species:S:1:pos:R:3:forces:R:3
C  2.9169    1.69373    5.20623  -0.487619  -1.43755     0.596381 
N  3.61305   1.58629    3.95246   0.874444   1.29496     1.89132  
C  4.9749    0.999227   4.06663  -0.625796   0.525287   -0.957783 
C  2.90724   1.32491    2.85099  -1.65294   -1.74381    -3.20694  
C  2.92358   2.19258    1.75636   0.0925436 -1.16432     0.539177 
C  2.40636   1.79019    0.547468 -1.22854   -1.1669     -1.19826  
C  1.80351   0.537388   0.334841 -0.630925  -2.47756     1.26973  
C  1.11953  -0.418738  -0.673985 -0.622878   3.25303    -2.30878  
C -0.178001 -0.495855  -1.06433  -0.629983   1.26462     1.04277  
C -0.907081 -0.750307  -2.33378   1.84448   -2.25583    -0.218607 
C -1.66061  -1.91881   -2.47876  -0.4296    -0.00809545  0.72801  
C -1.98356  -2.36386   -3.73358  -0.523085  -0.464933   -0.226747 
C -1.49491  -1.71916   -4.87342  -1.03719   -0.463771    1.36823  
N -1.89009  -2.33433   -6.06182   0.215712  -0.298988   -2.70185  
O -2.95995  -2.04738   -6.5655    0.0819555 -0.0345475   0.58305  
O -1.08422  -3.07799   -6.59561  -0.114317  -0.0369887   0.322726 
C -0.77278  -0.57148   -4.77337  -0.167771   0.434896    0.680382 
C -0.531663 -0.110058  -3.5026    1.29319    0.726071    0.993726 
C  1.83852  -0.324022   1.4373   -0.322341  -0.22871     0.553395 
C  2.29682   0.051099   2.65025   0.379788   1.76288     1.32378  
H  3.64253   1.88275    5.9903   -0.0903792  0.778132    0.0993295
H  2.60078   0.659922   5.43629  -0.772143   0.0533746   0.470412 
H  2.02164   2.37406    5.25708   1.2072    -0.532263   -0.438037 
H  5.41264   0.269619   3.3271   -1.24527    0.625967    0.705024 
H  5.42334   1.93534    3.97927   2.41847    1.2229     -0.475396 
H  5.11634   0.732533   5.07039   0.254335  -1.17332     1.15486  
H  3.39189   3.13877    1.8806    0.206003   0.509771   -0.14047  
H  2.44559   2.45296   -0.268626 -0.0215285  0.833004   -0.871025 
H  1.83759  -0.736378  -1.39219   0.551357  -0.43843    -0.65014  
H -0.99042  -0.231433  -0.388578  0.424137   0.469103    0.708596 
H -1.9756   -2.44868   -1.57673   0.0634582  0.0252928  -0.425708 
H -2.6043   -3.25009   -3.91207   0.318315   0.305124    0.363553 
H -0.400191 -0.0216348 -5.58654   0.295674   0.338754   -0.969731 
H  0.150481  0.705491  -3.30298  -0.0645251  0.32947    -0.51852  
H  1.46185  -1.33243    1.37582  -0.243144  -0.125453   -0.205725 
H  2.06854  -0.488377   3.54688   0.388915  -0.70117     0.11926  
36
Energy=-230.003058496 Properties=species:S:1:pos:R:3:forces:R:3
C -0.674514    4.84292   2.78835  -0.230267   0.942527   0.153325
N  0.540748    4.1176    2.54868   0.0151902  0.962675   1.8826  
C  1.24851     3.76592   3.80809   0.680729   0.170178  -1.29222 
C  0.574064    3.22849   1.55464  -0.0965143 -3.38362   -2.11436 
C  1.55458     3.28759   0.561457 -0.841665  -0.379191   0.505636
C  1.73165     2.22972  -0.299007 -0.531358  -1.11389   -0.542873
C  0.942254    1.06587  -0.277552  1.86273   -2.34016    3.78704 
C  1.36427    -0.406957 -0.662933 -0.161156   0.553531  -1.99579 
C  1.75571    -1.67445  -0.376337 -0.499995   1.36561    2.16863 
C  1.87671    -2.95698  -1.10492   0.330886   1.31727   -2.29277 
C  3.11833    -3.29024  -1.65406   0.460071   0.21835    0.584226
C  3.19032    -4.24672  -2.63228   0.563386  -0.527429  -0.353588
C  2.03249    -4.82988  -3.15479   1.00489    0.235101   0.935258
N  2.24643    -5.75995  -4.17259   0.579247  -1.38405   -1.80024 
O  2.05748    -5.40089  -5.31975  -0.285176   0.087793   0.159255
O  2.69923    -6.85574  -3.88693  -0.267639   0.415573   0.26047 
C  0.808787   -4.54351  -2.63595   0.0169218  0.373356   0.838739
C  0.779265   -3.63761  -1.60427  -0.908986   1.44916    0.716787
C -0.00355059  1.01867   0.752929 -0.70822   -0.520037  -0.519244
C -0.235731    2.05431   1.58693  -0.121158   2.3118    -0.282474
H -1.43922     4.57743   2.06601  -0.343608  -0.485813   0.192081
H -0.4675      5.89516   2.52083  -0.039933   0.0739256  0.51234 
H -1.03531     4.79638   3.85353   0.132237  -0.0695861 -1.06073 
H  2.00257     2.93098   3.87968  -1.23818    0.72126   -0.669731
H  1.71521     4.69633   3.84749   1.99102    1.41575    1.22656 
H  0.553225    3.78707   4.59217  -0.942833  -0.828069   1.25816 
H  2.18124     4.14582   0.533806  0.409827   0.361593  -0.156754
H  2.48817     2.28781  -1.02778   0.911824   0.0807262 -0.740993
H  1.16183    -0.206748 -1.68824  -0.0321527 -1.02485   -1.751   
H  2.02396    -1.9699    0.637241 -0.0201695  0.711399   0.567543
H  4.00614    -2.77374  -1.28173  -0.21629   -0.251494  -0.283928
H  4.13716    -4.57984  -3.07397  -0.293467   0.370261   0.305446
H -0.0964514  -4.96515  -2.96025  -0.762382  -0.523817  -0.528912
H -0.145596   -3.22982  -1.21874  -0.396939  -0.489364  -0.094801
H -0.624753    0.151044  0.907423  0.0341355 -0.333159  -0.234321
H -1.1275      2.13486   2.17459  -0.0549975 -0.483319   0.660655
36
Energy=-233.073612016 Properties=species:S:1:pos:R:3:forces:R:3
C -3.94734  -4.29692  -2.9175     0.121546   0.822557  -0.42975  
N -2.56946  -3.81794  -2.786     -1.29233   -1.33149   -3.28124  
C -1.61316  -4.87128  -2.98384    1.28931    0.829605   0.857057 
C -2.28074  -2.80016  -1.93853    0.383591   2.06556    1.88045  
C -2.04763  -1.45607  -2.38322   -0.344577  -1.92299   -0.424008 
C -1.6689   -0.471734 -1.52714    0.66709    0.186379   0.570934 
C -1.42291  -0.699761 -0.164093  -0.570028  -0.360359  -0.160355 
C -0.917008  0.293406  0.7652    -0.312345  -0.147329  -0.101441 
C -0.88111   1.62872   0.590105   0.444975  -1.02698    0.202794 
C -0.376736  2.59366   1.52338   -0.507102   0.800024  -0.577139 
C  0.439683  2.3347    2.63059   -0.649423  -1.25174   -1.12659  
C  0.902488  3.37497   3.35477    0.886495   0.657661   0.714101 
C  0.573513  4.68774   3.03874   -0.436669  -0.22732   -0.273773 
N  1.14163   5.76464   3.75115   -0.161024   1.21079   -0.09013  
O  1.99237   5.5245    4.58418    0.0193156 -0.0098603  0.0961915
O  0.758429  6.90371   3.46547    0.325668  -0.913877   0.293735 
C -0.322117  4.94693   1.99366    0.633635   1.39265    0.430483 
C -0.739327  3.93828   1.20921   -0.807567  -1.48073   -0.440592 
C -1.78891  -1.97995   0.278693   0.218899  -0.0874929  0.965296 
C -2.20065  -3.00995  -0.544012  -0.0576897  0.725808  -0.383054 
H -4.4089   -4.35977  -1.94135   -0.299027  -0.538905   0.303263 
H -4.03258  -5.21963  -3.52356    0.306099   0.459177   0.720787 
H -4.49323  -3.5299   -3.46803   -0.261314   0.134566  -0.0921105
H -1.63259  -5.41621  -2.06143    0.50756   -1.22929    0.569661 
H -1.80572  -5.53146  -3.82391   -0.154313   0.3512    -0.06124  
H -0.603525 -4.39929  -3.06835   -0.589006  -0.45589   -0.182088 
H -2.11862  -1.21672  -3.44193   -0.117487  -0.269231   0.216607 
H -1.42224   0.464442 -1.96277    0.0661665  0.757997  -0.113997 
H -0.625286 -0.111687  1.71778    0.0891834 -0.112314   0.235218 
H -1.19432   2.0275   -0.342494  -0.35575    0.270987  -0.56024  
H  0.725888  1.2977    2.83904   -0.100651   0.567474   0.0299507
H  1.61559   3.18177   4.13205    0.118688   0.136074   0.403135 
H -0.56815   5.98293   1.77394   -0.0133593 -0.186516   0.112307 
H -1.45467   4.10885   0.385581   0.631776  -0.0603151  0.490329 
H -1.75618  -2.21896   1.34952    0.149028   0.305407  -0.332919 
H -2.50195  -3.92603  -0.0465901  0.170632  -0.0612808 -0.461627 
36
Energy=-231.076011331 Properties=species:S:1:pos:R:3:forces:R:3
C -0.959089  5.87463   1.25563   -0.60364   -0.789305  -0.861282 
N -1.36818   4.57221   1.78723   -0.366461   2.30652    0.907401 
C -0.951086  4.35048   3.14648   -0.0473612  1.51869    0.384145 
C -1.43274   3.47962   0.987545  -0.104524  -2.17298   -2.22749  
C -2.66644   2.96634   0.464854   1.30091    1.58182    0.94023  
C -2.71759   1.81729  -0.257841   0.279437  -1.89099   -0.221366 
C -1.58911   1.01861  -0.50081    2.18647   -1.45397    3.28104  
C -1.34247  -0.55473  -0.634224  -2.43245    1.55566   -2.15831  
C -1.17744  -1.76994  -0.0765306 -0.845903   1.80966    0.512732 
C -1.36287  -3.10928  -0.608941   1.52683    0.237841  -0.472488 
C -2.10634  -3.41912  -1.75382    0.0878446  1.68854    0.922897 
C -1.94296  -4.62951  -2.32744    0.168584  -1.12749   -1.03957  
C -1.07257  -5.57562  -1.79947    0.0491701  0.487855   0.622808 
N -0.824628 -6.80074  -2.45387   -0.352452  -0.632194  -1.52723  
O -0.71599  -7.81168  -1.78937    0.218049   0.207028   0.0791355
O -0.777578 -6.77848  -3.68806   -0.0461083  0.0535051  1.09206  
C -0.401519 -5.30878  -0.599461   0.393883  -1.47502   -0.615932 
C -0.486678 -4.08636  -0.0469712 -1.01964    1.61156    1.03972  
C -0.376414  1.60335  -0.105401   0.797243   0.0494735 -0.14483  
C -0.265601  2.77872   0.61119   -0.682683   0.185003  -0.641246 
H  0.120835  5.93417   1.26401    0.423928   0.528072   0.216655 
H -1.46811   6.73995   1.72261    0.410983  -0.671498   0.179358 
H -1.26045   5.88443   0.207543  -0.0467096  0.0778446 -0.136033 
H -1.8811    4.17899   3.65029   -0.37411   -0.425077   1.01309  
H -0.245848  3.55328   3.36039    0.175936  -0.0872374 -0.311032 
H -0.560353  5.33648   3.4992    -0.032066  -0.916238   0.0797794
H -3.60229   3.47169   0.692922   0.349162   0.0579801 -0.0706592
H -3.68486   1.46381  -0.515687  -0.648943  -0.415422  -0.335085 
H -1.60459  -0.494436 -1.67551    0.0193892 -1.40363   -1.12499  
H -0.944263 -1.82704   0.957509   0.296258   0.24939    0.962214 
H -2.75393  -2.64618  -2.1827     0.259562  -0.464033   0.173907 
H -2.42766  -4.82259  -3.26435   -0.201275  -0.317751  -0.236362 
H  0.2667   -6.07035  -0.205037  -0.165538   0.102921  -0.0271295
H  0.020495 -3.84921   0.904718  -0.153131  -0.122802  -0.777896 
H  0.574467  1.11964  -0.363727  -0.481432  -0.105261   0.150403 
H  0.743906  3.13139   0.795398  -0.339203   0.161531   0.371364 
36
Energy=-232.286053913 Properties=species:S:1:pos:R:3:forces:R:3
C -4.76802   4.31469    1.37516    0.706909    -0.610413    1.02109  
N -4.94721   2.86465    1.50898   -0.79186      1.20565    -0.852285 
C -5.68967   2.40575    2.65313   -0.518396     1.7174      0.266585 
C -3.98119   2.03369    1.04664    2.40439     -1.66181    -1.31291  
C -4.06009   1.37649   -0.226363  -0.819775     1.17367     1.67516  
C -3.12575   0.476549  -0.629274   1.15652     -1.41442     0.155014 
C -2.0507    0.0791509  0.181111   1.40674      1.58573     0.857972 
C -0.808369 -0.769096   0.0735338 -1.02037     -0.776104   -1.59239  
C  0.272918 -0.643065  -0.720149  -0.496668     0.408778    0.953654 
C  1.3595   -1.56409   -0.97873   -0.378545    -0.00640901 -0.648199 
C  1.61747  -2.7207    -0.233596  -1.17325      1.2749      0.371431 
C  2.4688   -3.64025   -0.734041   0.665452    -1.23654    -0.230464 
C  3.10501  -3.45689   -1.95595   -0.296211     0.601602   -0.125432 
N  3.90511  -4.46943   -2.52628    0.963762    -0.97406     0.792095 
O  4.14101  -4.44293   -3.7175    -0.129921     0.0809283   0.0646358
O  4.35855  -5.31873   -1.75231   -0.440804     0.518466   -0.671574 
C  2.92781  -2.25817   -2.65823    0.706546    -1.08981    -0.938434 
C  2.02981  -1.35798   -2.22227   -0.748929     1.49004     1.32728  
C -1.91102   0.830295   1.35804    0.261746     0.0152563   0.636055 
C -2.81805   1.77145    1.80391   -0.271779    -0.181744   -0.67033  
H -5.71557   4.80526    1.19817   -0.121655     0.0452993  -0.495003 
H -3.95765   4.62415    0.687034  -0.790373    -0.516158    0.0545355
H -4.44364   4.62024    2.37057    0.220361     0.706273    0.266754 
H -6.6342    2.14648    2.21863   -0.996752    -0.563617    0.32799  
H -5.29955   1.58224    3.24328    0.394251     0.0739826  -0.224967 
H -5.85451   3.31082    3.28792    0.0336326   -0.824122    0.0825582
H -4.91616   1.55279   -0.873866   0.1962       0.149283    0.266878 
H -3.32135  -0.0319611 -1.54043    0.173066    -0.356377   -0.762969 
H -0.962903 -1.6974     0.594086   0.141438    -0.352695    0.280451 
H  0.436826  0.28312   -1.21227   -0.292035     0.738586   -0.563219 
H  1.07365  -2.87051    0.705852   0.375145    -0.00628945 -0.434355 
H  2.57843  -4.57297   -0.216332   0.302937    -0.316347    0.0939931
H  3.44441  -2.13848   -3.60738   -0.0340894    0.00202309  0.201511 
H  1.87651  -0.398639  -2.747      0.000658265 -0.749125    0.247115 
H -1.03142   0.685747   1.99858   -0.267981    -0.13764    -0.354045 
H -2.54314   2.30875    2.70566   -0.520354    -0.0141878  -0.0661886
36
Energy=-230.437751251 Properties=species:S:1:pos:R:3:forces:R:3
C  1.13067  -4.61067   2.66526   -0.717549   1.28135    0.0897223 
N  0.111586 -4.50624   1.61745    0.991538  -2.36703    1.82385   
C  0.230708 -5.56773   0.655279  -1.33675   -0.375666   0.484114  
C -0.345705 -3.30058   1.19949   -0.73716    2.88596   -0.710694  
C -1.597    -2.74741   1.63185    1.50834   -1.6766    -0.222497  
C -2.07865  -1.58094   1.12925   -0.460395   1.34187   -1.31747   
C -1.4261   -0.859833  0.117038   2.86457    0.711063   0.090173  
C -1.54939   0.457097 -0.620033  -2.32005    0.435384   0.646952  
C -1.43927   1.72898  -0.189693  -0.803068   0.652399   4.28337   
C -2.09758   3.10291  -0.358317   0.983714  -2.59907   -4.26895   
C -2.56104   4.26752   0.264895   1.26627   -2.56514    1.42036   
C -2.9392    5.31002  -0.503853  -0.0598814  1.26626   -0.70874   
C -2.8965    5.24661  -1.89151    0.147431  -0.718543   0.0768547 
N -3.19154   6.36954  -2.69317   -0.44909    1.49514    0.395465  
O -3.61605   6.19726  -3.8181     0.227783  -0.0852341  0.031813  
O -3.03971   7.48113  -2.1762    -0.0754321 -0.917025  -0.436183  
C -2.52855   4.05088  -2.52111   -0.1759     1.30778   -1.44526   
C -2.07593   3.02233  -1.78353   -0.818763   0.0104331  0.0765766 
C -0.143629 -1.33777  -0.192374   0.555704  -0.169974  -0.390076  
C  0.403311 -2.50424   0.305098  -0.582184   0.0153926  0.385194  
H  2.06991  -4.89573   2.21092    0.324311  -0.467021   0.180573  
H  0.841041 -5.2249    3.53979    0.0856448 -0.102313  -0.748899  
H  1.26739  -3.59827   3.04705    0.11441    0.103191   0.236139  
H -0.350242 -5.23768  -0.18241   -0.204643  -0.157227  -0.811214  
H  1.23139  -5.84869   0.341696   0.256406   0.0791362  0.101452  
H -0.306059 -6.43705   1.10854    0.597986   0.123886  -0.467754  
H -2.21416  -3.29483   2.34083    0.336496   0.047585  -0.118144  
H -3.0569   -1.30316   1.43406   -0.634524   0.520261   0.260579  
H -1.99557   0.272683 -1.58104   -0.393465  -0.0511597 -0.438412  
H -0.974987  1.90985   0.747642   0.858672  -1.05164    1.48318   
H -2.54591   4.31721   1.35944   -0.138457   0.0698108 -0.461909  
H -3.18689   6.23702  -0.0249824 -0.267267   0.294603   0.00555606
H -2.51207   4.02733  -3.60796   -0.0894283  0.0584907  0.124287  
H -1.79021   2.06291  -2.24943   -0.185715   1.16003    0.0220568 
H  0.500661 -0.77229  -0.877942  -0.409707  -0.104036   0.202617  
H  1.42783  -2.71226   0.0144094 -0.259836  -0.452326   0.125311  
36
Energy=-230.159254537 Properties=species:S:1:pos:R:3:forces:R:3
C -6.52163    -1.41627  -1.65739    0.0432842 -0.558163  -0.478286 
N -5.33434    -2.2656   -1.53363   -2.6495    -0.203644  -2.00623  
C -5.63667    -3.57576  -1.02835    1.53978   -0.361706   0.121398 
C -4.14481    -1.68813  -1.23534    2.63763    1.30439    0.798251 
C -3.12479    -1.44988  -2.21589   -1.94556   -0.99517    0.782346 
C -1.90547    -0.955305 -1.87841    1.77102    0.219382   1.06687  
C -1.52955    -0.693628 -0.551538  -1.4983     1.72989    2.15269  
C -0.397788   -0.102872  0.301031   1.97828    0.119816  -2.01402  
C  0.00430991  1.15478   0.568648  -2.10582    3.16354   -0.13758  
C  1.17018     2.12235   0.900868   0.740087  -5.43933    0.279342 
C  1.50101     3.27651   1.62056   -2.74915   -0.839789  -0.782498 
C  2.78035     3.45529   2.01057    1.18811    0.270316   0.546808 
C  3.77345     2.53417   1.69952   -0.381226  -0.33212   -0.424306 
N  5.08734     2.66689   2.19627    0.568385   1.14434    0.872169 
O  5.99604     2.09791   1.62541   -0.129166  -0.145264   0.0680284
O  5.24236     3.4045    3.17495   -0.0987833 -0.624622  -0.715051 
C  3.46821     1.42874   0.895535   1.76151   -0.140482   0.346352 
C  2.19062     1.18538   0.55591    0.199074   0.673547  -0.958208 
C -2.57934    -0.798499  0.373576  -0.461379  -0.0811947  0.548528 
C -3.84252    -1.27379   0.0807364  0.221021   0.0389994 -0.670436 
H -6.27166    -0.373879 -1.51323   -0.0748786  0.124283   0.399882 
H -7.36355    -1.77475  -1.03399    0.56374    0.457041   0.0848923
H -6.8565     -1.51314  -2.69077   -0.26539    0.0864774 -0.267738 
H -5.56935    -3.47112   0.0359229 -0.275202  -0.684701   1.17409  
H -6.60243    -3.98124  -1.31393    0.157948   0.272815  -0.267788 
H -4.80725    -4.2536   -1.34752   -0.706183   0.205117   0.113374 
H -3.29969    -1.72029  -3.25488   -0.151294   0.0813662  0.311616 
H -1.18324    -0.907871 -2.65505    0.63459    0.339294  -0.496144 
H  0.282797   -0.914496  0.487259   0.477439  -0.333152   0.428649 
H -0.678605    1.95153   0.408381  -2.13062    0.167842  -0.85094  
H  0.698446    3.96985   1.89607    0.424634  -0.222094  -0.0282832
H  3.00926     4.28106   2.65533    0.255497   0.296949   0.0583058
H  4.26652     0.728883  0.661029  -0.0555261  0.142      0.0502908
H  1.91989     0.329415 -0.0868992  0.519372   0.608989   0.664707 
H -2.4229     -0.492633  1.4161     0.128678  -0.129801  -0.427455 
H -4.56309    -1.24349   0.891465  -0.132093  -0.355163  -0.343633 
36
Energy=-232.51926526 Properties=species:S:1:pos:R:3:forces:R:3
C  4.21305  -2.43393    0.480239  -1.24687    -0.476548    -0.455444 
N  3.0056   -2.1937     1.27788    2.04449     1.19756      1.46427  
C  2.76208  -3.10489    2.36369    0.340738   -1.15415     -1.26442  
C  1.92018  -1.6141     0.709234  -2.19676     1.41448     -1.62235  
C  1.61781  -0.21836    0.847689   1.2248     -1.53163      0.269937 
C  0.47656   0.322447   0.347393  -0.891033   -0.156274     0.229048 
C -0.514284 -0.4419    -0.288525  -0.0966485  -0.052744     1.2904   
C -1.88258   0.0596288 -0.505833   0.670856    0.273139    -1.53547  
C -2.52719   1.15446   -0.0577006  0.980946    0.370705    -0.545784 
C -3.68632   1.89848   -0.542674  -0.659587   -1.51287      0.987325 
C -4.13276   1.92442   -1.86914    1.65633    -0.73736      0.600316 
C -5.3926    2.33548   -2.12333   -1.21069     0.32531     -0.630086 
C -6.24458   2.74844   -1.10596    0.520958    0.0741844    0.36075  
N -7.58597   3.0905    -1.37746   -1.1267     -0.0874908    0.557365 
O -7.87957   3.42318   -2.50817    0.00306415  0.000932667 -0.0738388
O -8.39917   3.00112   -0.451909   0.768911    0.175494    -0.732812 
C -5.77141   2.81902    0.210351  -1.59365     0.241656    -0.0100395
C -4.54794   2.34606    0.50398    2.05309     0.150368    -0.0225686
C -0.141341 -1.77136   -0.53822   -0.875463   -0.348535    -0.643907 
C  1.01516  -2.36554   -0.072676   0.0929575   0.901872    -0.0399466
H  4.99826  -2.83177    1.10874    0.256367    0.416935     0.0943436
H  4.52932  -1.59621   -0.17104   -0.264296   -0.167806     0.865858 
H  3.92035  -3.23909   -0.194623   0.386531   -0.411923    -0.585867 
H  3.76205  -3.34479    2.6648     0.378822   -0.451932     0.83833  
H  2.18151  -2.74886    3.20916   -0.093141    0.351526    -0.355235 
H  2.31419  -4.03386    1.93278   -0.104877    0.131689     0.63157  
H  2.28575   0.426008   1.415      0.0453497  -0.315176    -0.17884  
H  0.291763  1.34027    0.585972  -0.257325    0.746012    -0.0749901
H -2.28753  -0.470312  -1.34951   -0.663921   -0.207414    -0.208491 
H -2.11122   1.69045    0.758727   0.589854    0.146479     0.858946 
H -3.46419   1.55328   -2.65401   -0.382834    0.201521     0.323884 
H -5.76824   2.24871   -3.12401   -0.263051    0.200584    -0.297526 
H -6.45725   3.15362    0.984794   0.128801   -0.00251451  -0.153986 
H -4.14218   2.39905    1.52952   -0.386858   -0.211778    -0.665904 
H -0.791435 -2.41823   -1.14139   -0.0251685   0.375795     0.28672  
H  1.18975  -3.38669   -0.395471   0.196004    0.129919     0.438445 
36
Energy=-229.123189062 Properties=species:S:1:pos:R:3:forces:R:3
C -6.85303  -1.69248   -0.653335 -0.214533   1.13428   -0.810897  
N -6.07132  -0.45372   -0.594221 -2.02452    0.178557   1.00625   
C -6.33089   0.53633   -1.60461   0.075471  -1.42032   -1.04181   
C -4.80537  -0.523432  -0.114672  3.01905   -0.445871   1.25103   
C -4.45263  -0.128153   1.21875  -1.34464   -0.57366   -1.6509    
C -3.16387  -0.11885    1.64799   2.06953    0.652522  -0.00415343
C -2.08035  -0.43718    0.814303  0.919004   1.6008    -4.501     
C -0.527521 -0.0278672  0.545081 -0.561308  -0.538939   3.6917    
C  0.48413   0.474601  -0.189145 -1.14167   -1.03593   -4.22269   
C  2.01569   0.453542  -0.309577 -2.00475   -0.113442   4.72573   
C  3.12945   0.459135  -1.15753  -3.05537   -0.1032    -0.892141  
C  4.35413   0.641694  -0.621252  1.18512    0.468795   0.349706  
C  4.53456   0.804582   0.747091 -0.593818  -0.263871  -0.0148835 
N  5.81095   1.08572    1.27792   0.499203   0.257391   1.19454   
O  6.74551   1.19958    0.510457  0.0498157 -0.0422328 -0.013868  
O  5.902     1.22958    2.50141  -0.0169312 -0.156042  -1.08443   
C  3.43607   0.70057    1.60968   1.47975    0.639523   1.11863   
C  2.19703   0.594325   1.0995    0.446624  -0.671794  -0.0649175 
C -2.45119  -0.953382  -0.436662 -0.250154  -0.64128   -0.768233  
C -3.74592  -1.0064    -0.914298 -0.119864  -0.336887   0.876424  
H -6.82099  -2.23804    0.280041  0.463976  -0.119956  -0.0420483 
H -6.61568  -2.30155   -1.54702   0.197737  -0.124141   0.469446  
H -7.88509  -1.36511   -0.784025 -0.23555   -0.125426   0.0224285 
H -7.38442   0.411659  -1.75526  -0.730926   0.55302   -0.464397  
H -6.09539   1.57148   -1.37734   0.250287  -0.273938   0.377262  
H -5.82091   0.206024  -2.54275  -0.142603   0.639346   0.0775582 
H -5.22292   0.229428   1.89845   0.0819319 -0.228869  -0.263286  
H -2.99066   0.283954   2.61483   0.32317    0.239228   0.767832  
H -0.333231 -0.321999   1.56113   1.72181   -0.437136   0.76065   
H  0.283524  0.788222  -1.18326  -1.57766    0.520211  -1.21697   
H  2.96563   0.374469  -2.23769   0.207971  -0.0408673  0.424676  
H  5.19111   0.757155  -1.28167   0.369862  -0.120326  -0.0672542 
H  3.60778   0.823874   2.67617   0.0643659 -0.0918565 -0.151147  
H  1.31257   0.49803    1.75343   1.11989    0.28866   -0.271938  
H -1.68433  -1.35088   -1.11401  -0.151876   0.370196   0.33803   
H -3.87878  -1.48388   -1.87958  -0.378379   0.363452   0.0950762 
36
Energy=-228.72399858 Properties=species:S:1:pos:R:3:forces:R:3
C -3.38928   3.50355    4.09748  -0.88865   -0.78166    0.288945  
N -4.02399   2.7406     3.01774  -0.6114     1.90395    1.6989    
C -5.17152   1.97118    3.41591  -0.533068   0.964506  -0.456248  
C -3.22832   2.24745    2.03737   2.11035   -1.12127   -2.13441   
C -3.09064   2.87436    0.754128 -0.720474  -0.291479   2.05811   
C -2.36086   2.31333   -0.244815  0.629053  -1.62986   -1.65717   
C -1.73634   1.06216   -0.12256   1.40864   -3.91143    3.10085   
C -1.03144  -0.234451  -0.79811  -0.337324   3.13918   -3.16431   
C -0.145733 -1.24234   -0.676888  2.11718   -0.354718   4.0036    
C  0.96877  -2.04531   -1.38897  -4.08645    2.17551   -3.14846   
C  1.98736  -2.99766   -1.26641  -1.6411     1.44766    2.48002   
C  2.45624  -3.5955    -2.38154   0.282266  -0.870962  -1.12437   
C  1.96641  -3.27521   -3.64207  -0.199564   0.450418   0.624771  
N  2.39837  -3.9852    -4.78201   0.593143   0.254603  -1.61558   
O  2.37129  -5.19938   -4.76268   0.103992   0.122812   0.239558  
O  2.76128  -3.31904   -5.75692  -0.449298  -0.551582   0.912673  
C  1.01881  -2.25315   -3.77986   0.356557  -0.760884  -1.88411   
C  0.479709 -1.69322   -2.6832    1.03979    0.295208  -0.210171  
C -1.76357   0.531735   1.17621  -0.204466   0.0653197  1.44596   
C -2.47032   1.07169    2.23272   0.0188064  0.568983  -0.309829  
H -3.11552   4.50216    3.78496   0.451953  -0.0332597 -0.236387  
H -2.57873   2.94507    4.6045    0.028543   0.364554  -0.415997  
H -4.17907   3.61855    4.84072   0.0430316  0.181377   0.159116  
H -5.40698   1.37963    2.55406  -0.401894  -0.611495  -0.284889  
H -5.07839   1.34481    4.29774   0.174994  -0.0667942  0.216184  
H -5.994     2.71781    3.53979   0.260347  -0.663067   0.251997  
H -3.62554   3.79771    0.543148  0.17856   -0.200959   0.23566   
H -2.39963   2.79849   -1.18829   0.219481   0.349765  -0.789929  
H -1.34229   0.0657202 -1.78293   0.238234  -0.510012  -1.39886   
H  0.139507 -1.55373    0.297042 -0.494365   0.45057    2.13841   
H  2.33062  -3.27098   -0.262315 -0.0117645  0.0434925 -0.463229  
H  3.15493  -4.40213   -2.27582   0.341449  -0.142891  -0.101189  
H  0.659466 -2.01797   -4.77868   0.124235  -0.0358654  0.0793274 
H -0.260084 -0.877067  -2.75917   0.70078   -0.957167  -0.408761  
H -1.19641  -0.379141   1.40754  -0.325726   0.465077  -0.131999  
H -2.34847   0.576482   3.1905   -0.515837   0.252362   0.00183751
36
Energy=-229.65795957 Properties=species:S:1:pos:R:3:forces:R:3
C -6.68017  -2.38022   -0.822207   1.47468    -0.312997   0.156994 
N -5.9515   -1.20248   -0.342346  -2.40867    -0.544956  -0.0129764
C -6.52239   0.0490012 -0.764867  -1.42823    -0.537182   0.0901954
C -4.60678  -1.22907   -0.173596   3.02819    -0.52928    0.38532  
C -3.98383  -1.4012     1.10742   -1.73375    -0.127798  -1.39774  
C -2.63652  -1.33194    1.26607    1.48778     0.878704  -0.148151 
C -1.75907  -1.03368    0.211794  -0.692826    3.56004   -0.980527 
C -0.38732  -0.240661   0.157601   0.392841   -2.17452    1.54904  
C  0.2749    0.928618   0.253794  -2.24704     2.70418   -2.50151  
C  1.67288   1.5375     0.0735001 -0.301107   -4.6742     1.784    
C  2.43297   2.62914   -0.362489  -3.1811     -0.357461  -0.222976 
C  3.7491    2.66464   -0.0669564  1.32035     0.231626   0.441383 
C  4.36609   1.63934    0.639819  -0.609485   -0.353729  -0.153714 
N  5.72208   1.73127    1.01785    0.885756   -0.239718   1.01975  
O  6.47226   2.38546    0.321702  -0.0228362   0.0505009 -0.0266458
O  6.06659   1.1655     2.06051   -0.391866    0.377506  -1.03294  
C  3.6327    0.499225   0.991723   1.74113    -0.0765824  1.03509  
C  2.3061    0.468883   0.777273   0.385196   -0.0743093 -0.663211 
C -2.36844  -1.00737   -1.05188    0.469861   -0.0320744 -0.735673 
C -3.72901  -1.0948    -1.27205    0.172277   -0.655952   0.738669 
H -7.21706  -2.11554   -1.72307   -0.478213   -0.18211    0.017841 
H -7.29332  -2.90032   -0.0609435  0.0356001   0.683944  -0.269462 
H -5.91069  -3.09341   -1.11997   -0.0172772  -0.406416  -0.102743 
H -6.72623   0.538696   0.166155  -0.271626    1.08726    0.378122 
H -5.9502    0.696558  -1.42206    0.292407   -0.19656   -0.154715 
H -7.50724  -0.21643   -1.22194    0.689996    0.677463   0.132341 
H -4.5991   -1.53647    1.99418    0.00972746 -0.0734271 -0.353073 
H -2.2755   -1.37091    2.26366    0.477508   -0.0577464  0.676047 
H  0.161497 -1.15768    0.277924   1.53918    -0.342717  -0.551264 
H -0.273842  1.83252    0.16046   -1.88722     0.671407   0.222638 
H  1.92251   3.44972   -0.879031   0.342479   -0.306844   0.13666  
H  4.30408   3.55119   -0.303655   0.3349      0.136426  -0.165943 
H  4.14304  -0.290987   1.53689    0.0230475   0.101507  -0.146441 
H  1.7029   -0.420114   1.03225    0.941767    0.719496   0.0544636
H -1.75218  -0.908787  -1.95487   -0.0189189   0.186227   0.481384 
H -4.04366  -1.11415   -2.31033   -0.354505    0.19029    0.319766 
36
Energy=-229.280206667 Properties=species:S:1:pos:R:3:forces:R:3
C -1.32922   -4.44488    3.92683   -0.731855  -0.523887  -0.468089  
N -2.23631   -3.83144    2.95223   -0.279659  -1.90205    2.88985   
C -2.8996    -4.77964    2.10086   -0.826504   0.961692  -0.486509  
C -1.91611   -2.60615    2.46893    0.85292    2.71265   -1.12391   
C -2.53256   -1.39731    2.93518    0.513399  -2.1936     0.00502261
C -2.2637    -0.190566   2.37242    0.0858516  1.57081   -1.67855   
C -1.41418   -0.0379039  1.26544    1.19253   -2.73692   -4.14378   
C -1.17748    0.844741  -0.0891677 -1.06968    2.93446    2.68262   
C -0.947831   1.01004   -1.40634   -1.29633   -2.51914   -0.929372  
C -0.727345   1.99509   -2.56548    0.472091   1.77352    4.35721   
C -1.47413    2.51983   -3.62683   -0.44652   -2.43465    1.34293   
C -1.17738    3.75468   -4.08277    0.12805    1.32559   -0.530857  
C -0.141715   4.50427   -3.53783    0.224441  -0.60118    0.35405   
N  0.103207   5.83338   -3.943     -0.85187    1.02964   -0.934037  
O  1.24721    6.24078   -3.96845   -0.0636996 -0.0856283  0.258186  
O -0.8743     6.50039   -4.29727    0.791855  -0.579345   0.31112   
C  0.671646   3.94558   -2.54393    0.672661   1.58195   -0.435441  
C  0.354383   2.74957   -2.01884    0.336235  -1.22036   -0.510777  
C -0.71549   -1.20272    0.913411   0.682504  -0.956987   0.129912  
C -0.933091  -2.44916    1.46686   -0.0120285  0.454512   0.693886  
H -1.04616   -3.75355    4.709      0.326107   0.24402   -0.212495  
H -0.477754  -4.96344    3.44511    0.076849   0.496114   0.220225  
H -1.91962   -5.22711    4.40531    0.0250333 -0.105625   0.201635  
H -2.48694   -4.60538    1.12746    0.0358965 -0.474824  -1.12361   
H -2.79887   -5.82415    2.37921    0.0638687  0.247546   0.21785   
H -3.97485   -4.47674    2.06371    0.454208  -0.511761  -0.00957311
H -3.27997   -1.44091    3.72428    0.306923  -0.131411  -0.13011   
H -2.84192    0.630654   2.71637   -0.312777   0.785447   0.20495   
H -1.28919    1.71685    0.530149  -0.0248685  1.98183   -0.786462  
H -0.863857   0.147662  -2.01963   -0.0686433 -2.04949    0.0140387 
H -2.31543    1.93466   -4.01482    0.326914   0.364733   0.111413  
H -1.81999    4.19799   -4.81798   -0.0140877  0.209449  -0.336575  
H  1.47973    4.5516    -2.14166   -0.101439  -0.0734023 -0.108437  
H  0.98266    2.27755   -1.24319   -0.534441   0.546129  -0.412623  
H  0.0666348 -1.16062    0.144396  -0.458855   0.104629   0.213041  
H -0.274835  -3.2426     1.12836   -0.475067  -0.224469   0.153273  
36
Energy=-233.670538873 Properties=species:S:1:pos:R:3:forces:R:3
C -5.70076   2.67558    2.35932    1.4889     0.517459  -0.541423 
N -5.4529    1.28094    2.08408   -0.447488   0.26805    0.0271471
C -6.7179    0.593385   1.96674    0.796973  -1.23372   -0.752111 
C -4.33265   0.887755   1.3942     0.564196   0.065945  -0.199379 
C -3.10955   1.6223     1.43429   -1.35208   -0.66361   -0.317962 
C -2.01834   1.25813    0.701413  -0.233671  -0.627508  -0.0828057
C -2.00723   0.0751531 -0.05341   -0.0722705  0.51038   -0.0502041
C -0.846283 -0.372216  -0.773027  -0.2572    -1.36892    0.0212917
C  0.430462  0.0254541 -0.652259   0.100126   0.294381  -0.0763178
C  1.62122  -0.593564  -1.21413   -0.512006   0.855925   0.658334 
C  1.66944  -1.46553   -2.30727    0.409982   0.183506   0.332168 
C  2.85579  -2.01689   -2.69028    1.03054   -0.32756    0.0896698
C  4.05464  -1.6649    -2.0431    -1.26563    0.28937    0.223813 
N  5.25263  -2.19895   -2.54391    1.17132    0.3926     0.832638 
O  5.21094  -3.01997   -3.43072   -0.0659282 -0.293197  -0.389909 
O  6.29752  -1.79977   -2.03126   -0.365592  -0.174559  -0.26489  
C  4.01218  -0.76504   -0.968799   0.308218   0.631672   0.0817539
C  2.8058   -0.212981  -0.553838   0.581714  -0.482335  -0.290411 
C -3.19855  -0.667644  -0.0731566  1.18857   -0.476641  -0.880933 
C -4.30267  -0.274936   0.612409  -0.669238  -0.387473   0.346928 
H -6.70209   2.79966    2.67294   -0.989421   0.121994   0.277401 
H -5.55006   3.30086    1.4359     0.112462  -0.294965   0.841534 
H -5.06194   2.99031    3.19258    0.0832098  0.315212  -0.328664 
H -7.26077   0.893084   1.04919   -0.0481051 -0.0171356  0.525817 
H -6.48297  -0.471638   1.8881    -0.30322   -0.0454893 -0.0634981
H -7.28883   0.692077   2.87745   -0.257584   0.389737   0.04559  
H -3.09494   2.4921     2.02097    0.143762   0.969328   0.554912 
H -1.14854   1.86713    0.704681   0.467177   0.391005   0.139944 
H -1.03962  -1.32601   -1.27982    0.167996   0.393459  -0.216469 
H  0.639344  0.881741  -0.0116252 -0.0266937 -0.1432    -0.17192  
H  0.8514   -1.68644   -2.93457   -1.08435   -0.0935822 -0.0795264
H  2.93607  -2.76024   -3.47714   -0.161767   0.273084  -0.0362486
H  4.9567   -0.425928  -0.529396  -0.386042  -0.301598  -0.105601 
H  2.74645   0.509523   0.278928   0.221639  -0.604747  -0.615887 
H -3.20586  -1.57267   -0.70506   -0.175505   0.462025   0.509174 
H -5.14222  -0.953397   0.564325  -0.162994   0.211106  -0.0439551
36
Energy=-232.79110721 Properties=species:S:1:pos:R:3:forces:R:3
C -3.65836   -3.81629  -3.76587    0.930002   -0.278162   0.571014 
N -4.07908   -2.87157  -2.75952   -0.0841107  -0.604372  -0.56338  
C -5.36678   -3.27127  -2.2394     0.504914   -0.0966136  1.21373  
C -3.15936   -2.17491  -2.01502    0.727541    0.291823   0.257935 
C -1.86746   -1.83259  -2.51596   -1.56071    -0.621877   0.824667 
C -0.937732  -1.19101  -1.75147   -0.163863    0.721182   1.09685  
C -1.2422    -0.737446 -0.458838  -0.908956   -0.414824  -0.638166 
C -0.439216   0.033211  0.46957    0.924726    0.474901   1.02958  
C -0.195603   1.35359   0.47632   -1.47773    -0.625048   0.432668 
C  0.40225    2.17034   1.54159    0.855142   -0.303877  -1.24745  
C  0.498417   1.92193   2.91515    0.102223    0.174693  -0.866743 
C  1.21696    2.76154   3.71318    0.867965    1.28154    0.398549 
C  1.92864    3.84337   3.16259   -0.966932   -1.26723   -1.13059  
N  2.73431    4.6159    4.0144     0.129847    1.88897    0.773209 
O  3.71181    4.11992   4.52503   -0.0217002  -0.30895   -0.0414913
O  2.37273    5.77481   4.21479    0.260201   -0.747709  -0.294895 
C  1.86037    4.07369   1.78129    0.481341    0.21892   -0.101749 
C  1.11287    3.23815   0.959455  -0.0355778   0.496966   0.764194 
C -2.52233   -1.04548   0.0287919  1.09061     0.607518   0.825635 
C -3.42835   -1.73311  -0.712554  -0.936323   -0.172857  -0.26156  
H -4.1423    -3.59447  -4.67857   -0.665794    0.169525  -1.13703  
H -3.9344    -4.86847  -3.47759    0.602059    0.773679  -0.163426 
H -2.58243   -3.69198  -3.93441   -0.268146   -0.557293   0.0545924
H -5.63433   -4.28702  -2.59025   -0.105223    0.836123   0.078584 
H -5.24218   -3.31032  -1.15376   -0.405098   -0.392404   0.156278 
H -6.12579   -2.52341  -2.41172   -0.349364    0.0385898 -0.478687 
H -1.63886   -2.13826  -3.49334    0.495204   -0.138899  -0.985674 
H  0.0358165 -1.01331  -2.13627    0.57509     0.192983  -0.334203 
H -0.100472  -0.554257  1.33216    0.102611    0.169918  -0.20215  
H -0.669661   1.96346  -0.29219    0.397933   -0.208615  -0.162149 
H  0.112369   1.06822   3.39854   -0.774367   -0.767578   0.0204455
H  1.25648    2.66163   4.79328    0.00515336 -0.290825  -0.188946 
H  2.4878     4.86019   1.3478    -0.36553    -0.231796   0.198789 
H  1.05477    3.38791  -0.132896   0.163938    0.0123703  0.89221  
H -2.74569   -0.731103  1.06306   -0.0918395  -0.180793  -0.689304 
H -4.39712   -1.86513  -0.252652  -0.0352398  -0.13998   -0.101334 
36
Energy=-233.113762747 Properties=species:S:1:pos:R:3:forces:R:3
C -2.1208     0.424916  5.60144   0.832252    0.770382   -1.13272  
N -2.28594   -0.699977  4.71288  -0.156534   -0.273053   -0.348149 
C -3.23969   -1.65967   5.22544  -0.286171    0.647816    0.579315 
C -2.09393   -0.56284   3.36016   0.37212     0.292643   -0.541727 
C -1.1907     0.393516  2.80636  -1.18114    -0.853752    0.518373 
C -1.04737    0.564035  1.46069  -0.375722   -0.565373   -0.108004 
C -1.70663   -0.269866  0.544555 -0.371002    0.879801    0.378181 
C -1.51962   -0.122128 -0.87342   0.489956   -1.67261    -0.501244 
C -0.720391   0.710373 -1.5597    1.2389     -0.895913    0.67657  
C -0.152226   0.55744  -2.9112   -1.66182     1.08238     0.386102 
C  0.193413  -0.588119 -3.63635  -0.351469    0.639987    0.210408 
C  0.564715  -0.483595 -4.94375   0.566562    0.628233   -1.10151  
C  0.537245   0.759787 -5.60196  -0.357908    0.0904312   1.38456  
N  0.840562   0.814038 -6.97204   0.734573   -0.92231    -0.6203   
O  0.409171   1.70973  -7.66042  -0.146345    0.423686    0.0275708
O  1.53678   -0.104224 -7.40335  -0.285966    0.417704    0.0255437
C  0.15857    1.90377  -4.88531  -0.508287    0.457935   -0.150872 
C -0.200672   1.81421  -3.54545   0.760676   -0.0445667  -0.847338 
C -2.57443   -1.23262   1.0844    0.130586    0.159422   -1.62777  
C -2.75903   -1.36486   2.42296  -0.0953498  -0.626203    0.462656 
H -2.68664    0.265344  6.47939  -0.511442   -0.0743066   0.916709 
H -2.49086    1.37336   5.12196   0.580303   -0.638458    0.361657 
H -1.06902    0.485928  5.90394  -0.0729175   0.422005   -0.149243 
H -2.77453   -2.40817   5.89612  -0.139515    0.215502   -0.600901 
H -3.91541   -1.04272   5.82414  -0.400997   -0.492212    0.269225 
H -3.85501   -2.07931   4.44418   0.162109   -0.477355    0.096162 
H -0.667295   1.00193   3.48226   0.61447     0.723462    0.62377  
H -0.416215   1.33151   1.08643   0.46019     0.405299   -0.0802714
H -1.89416   -1.01446  -1.39052  -0.154789    0.462741   -0.227657 
H -0.216686   1.50373  -1.00822  -0.373302    0.13255    -0.173652 
H  0.118176  -1.57428  -3.27119   0.00223926 -0.662488    0.882599 
H  0.919938  -1.32717  -5.52716  -0.252431   -0.00666884  0.179562 
H  0.0516162  2.85096  -5.42528   0.18846    -0.379208    0.201613 
H -0.517543   2.69662  -2.96238   0.278654   -0.602205   -0.601197 
H -3.1298    -1.85679   0.363011  0.291027    0.22698     0.592311 
H -3.40969   -2.17394   2.72212  -0.0199707   0.107714    0.0396825
36
Energy=-232.255437529 Properties=species:S:1:pos:R:3:forces:R:3
C -1.3656     5.58433   1.11006    0.319572  -0.464975  -0.832995 
N -2.4768     4.6658    1.04836   -0.0547652 -0.16304   -0.693391 
C -3.6577     5.3246    0.536647  -0.528467  -0.148714   1.00293  
C -2.27664    3.3283    0.810583   0.591228  -0.870198  -0.126007 
C -1.08529    2.64859   1.20532   -1.48315    0.799499  -0.586068 
C -0.86832    1.3336    0.915152  -0.778241  -0.392161  -0.393469 
C -1.85664    0.548274  0.302138   0.917266   1.63178   -1.01611  
C -1.56945   -0.816783 -0.0937257  0.146676  -2.33406    1.14411  
C -0.598676  -1.44366  -0.77741    0.0123517  1.75033   -1.80236  
C -0.185538  -2.83482  -1.09631   -0.935923  -0.0170417  2.28796  
C -0.44493   -3.70376  -2.1618     0.229104   0.726138   0.679882 
C -0.169978  -5.0335   -2.04215    0.758819  -1.28043    0.645921 
C  0.44197   -5.53967  -0.880555  -0.614375   1.75086    0.0358521
N  0.772163  -6.90368  -0.832839   0.955771  -1.2654    -0.613233 
O  0.322264  -7.61148   0.0382767 -0.0914529  0.148203   0.279875 
O  1.53321   -7.30379  -1.713     -0.599767   0.311545   0.451457 
C  0.733313  -4.66402   0.174923   0.690118  -0.254345   0.15248  
C  0.437346  -3.30954   0.074473   0.0661624 -0.961224  -0.224283 
C -3.04312    1.20476  -0.0621324  0.322776  -1.92401   -0.2366   
C -3.23624    2.52717   0.177095  -0.517817   0.552787   0.350218 
H -1.39441    6.10743   2.02764   -0.0735177  0.770738   1.08709  
H -1.41738    6.34292   0.280458   0.288475  -0.762028   0.509677 
H -0.43373    5.00731   1.09851   -0.115396   0.48009   -0.352217 
H -4.44259    4.62769   0.183514   0.666602   0.740937   0.100081 
H -4.05733    5.87994   1.38961   -0.379892   0.105574   0.0313965
H -3.36968    6.07639  -0.182329  -0.179875  -0.0193614 -0.708043 
H -0.351294   3.21771   1.69347    0.889453   0.338521   0.602722 
H  0.0584988  0.879979  1.16552    0.575671  -0.255502   0.234591 
H -2.18166   -1.41608   0.591825  -0.265033  -0.648598  -0.707114 
H  0.112842  -0.830946 -1.33022   -0.147651   0.681431  -0.0829779
H -0.777658  -3.4008   -3.11522   -0.686584   0.718623  -0.563535 
H -0.42664   -5.7617   -2.80505    0.119386   0.325173  -0.0932434
H  1.29087   -5.04667   1.03684   -0.385206   0.0970835 -0.267574 
H  0.670311  -2.5961    0.884271  -0.180936  -0.709019  -0.532276 
H -3.80155    0.598793 -0.587512   0.328877   0.504199   0.340636 
H -4.20802    2.90989  -0.0997129  0.139739   0.0365935 -0.105383 
36
Energy=-232.718450291 Properties=species:S:1:pos:R:3:forces:R:3
C -4.65504    3.94908    2.3873    -0.216497   -1.78781   -0.142511 
N -3.76876    4.00155    1.24977    0.618072   -0.0271528  0.620746 
C -3.33606    5.35977    1.01102   -0.0414257  -0.0541118 -1.2472   
C -2.95022    2.94218    0.944396   0.238318   -0.796438   0.0292427
C -3.29108    1.59286    1.26108    0.58117     1.51642   -0.1624   
C -2.44805    0.551145   1.00692    0.531196    0.261503  -0.564649 
C -1.23887    0.740933   0.3205    -0.522056    0.219699   0.256287 
C -0.36217   -0.336184  -0.050547   1.02397    -0.676024  -1.32335  
C -0.659163  -1.63281   -0.233157  -1.41995    -0.990573   1.93126  
C  0.0145161 -2.89215   -0.652763   1.00721     2.12602   -1.23314  
C  0.58119   -3.97619    0.026458  -0.509208    0.62858   -0.407156 
C  1.39556   -4.84699   -0.634309   0.547956   -0.576836  -1.10092  
C  1.62061   -4.71319   -2.01686   -0.731947    1.14304    0.571148 
N  2.40173   -5.6761    -2.6762     0.376246   -1.15776    0.438218 
O  2.84317   -5.45853   -3.78075   -0.0279697   0.254058  -0.283194 
O  2.58095   -6.72831   -2.06409    0.0522266   0.409499  -0.391236 
C  1.02608   -3.64647   -2.70557   -0.419094   -0.217275  -0.645694 
C  0.211602  -2.73841   -2.03898    0.726152   -0.832147  -0.38086  
C -0.911674   2.06318   -0.0200927  1.0465     -1.22878   -0.216641 
C -1.72578    3.10661    0.282849  -0.239717    0.725042  -0.308822 
H -4.54034    4.82852    2.96162    0.0806236   0.812898   0.826279 
H -4.40763    3.07253    3.04824   -0.50163     0.685462  -0.626381 
H -5.69141    3.93125    2.03082   -0.00942576 -0.35896    0.231997 
H -2.26803    5.43942    0.729222  -0.70662     0.157186   0.532484 
H -3.93573    5.71033    0.166525   0.154811    0.308206  -0.284535 
H -3.62717    5.98154    1.84393    0.517094    0.284816   0.217876 
H -4.20786    1.43411    1.74612   -0.952158   -0.355365   0.498087 
H -2.70724   -0.430435   1.31801   -0.267936   -0.575601   0.155054 
H  0.589162   0.0328221 -0.453953   0.0263589  -0.309686   0.451278 
H -1.66597   -1.9655     0.0177142 -0.383222    0.439916   0.384593 
H  0.367996  -4.23528    1.02592   -0.20679     0.409499   1.05262  
H  1.92454   -5.65471   -0.138393  -0.303935    0.0940409  0.0626475
H  1.13091   -3.6005    -3.7951     0.142479    0.0330596  0.455666 
H -0.280933  -1.89891   -2.56021    0.510669   -0.689241   0.287645 
H  0.0615407  2.21875   -0.517165  -0.665225    0.114673   0.203092 
H -1.39448    4.07059   -0.0755466 -0.0562389   0.0101461  0.112473 
36
Energy=-232.102624893 Properties=species:S:1:pos:R:3:forces:R:3
C -5.922    -3.53685   -0.39488   -0.242966   1.16326    -1.17164   
N -5.31315  -2.61255    0.530992  -0.806314   0.199699   -0.452661  
C -5.66938  -2.96921    1.88572    1.17788   -0.550986    0.130562  
C -4.14228  -1.96611    0.220017   0.507333   0.279921   -0.470989  
C -3.77044  -1.6554    -1.12249   -0.18636   -0.600857    1.75387   
C -2.57976  -1.06483   -1.42903    1.0062     0.693827    0.712507  
C -1.69877  -0.633434  -0.425504  -0.941329  -0.0410145   1.19704   
C -0.418368  0.0562677 -0.492149   2.15686    0.629606   -0.787304  
C -0.124906  1.35762   -0.339927  -2.53156    2.37567    -0.459201  
C  1.01118   2.33899   -0.418639   0.957734  -3.55009     0.494393  
C  1.30825   3.54666   -1.05966   -0.506236  -0.793203    0.49165   
C  2.59251   4.00184   -1.09935    1.31968   -0.0686974   0.286709  
C  3.62254   3.30693   -0.438957  -1.31041   -0.726133    0.117797  
N  4.91661   3.85222   -0.42814    0.501729   0.943744   -0.897604  
O  5.73267   3.47999    0.38286    0.0362696 -0.296824    0.234057  
O  5.13668   4.72443   -1.26765    0.0963664 -0.357962    0.424561  
C  3.32022   2.11385    0.232491   0.261606  -0.00235565  0.920324  
C  2.01851   1.62701    0.261405   1.60104    0.675865   -0.0967782 
C -2.07303  -0.909955   0.899209   1.082      0.608935   -0.366594  
C -3.2329   -1.54791    1.20088   -0.844071  -0.244799    0.720445  
H -5.46052  -4.48212   -0.295287   0.617713  -1.34448    -0.0441185 
H -5.77818  -3.19464   -1.45723   -0.533069  -0.369138    1.06587   
H -6.97803  -3.66565   -0.130906   0.115439   0.315594   -0.442216  
H -6.40857  -3.7938     1.89527    0.313514   0.827459    0.099878  
H -4.74284  -3.34037    2.33228   -0.0546281 -0.412206    0.500328  
H -5.94734  -2.11153    2.47919   -0.523713   0.233247    0.00707784
H -4.43604  -1.94428   -1.88044   -0.457739  -0.152936   -0.959452  
H -2.30865  -0.910699  -2.44402    0.0715067  0.192969   -0.675611  
H  0.416371 -0.647132  -0.603382   0.0106185  0.204633   -0.482223  
H -0.934109  2.03417   -0.0665509 -1.09152   -0.411437   -0.319926  
H  0.58971   4.20179   -1.46711   -1.00172    0.0956089  -0.556669  
H  2.8894    4.88774   -1.6518    -0.28398   -0.0237244   0.194782  
H  4.10673   1.62716    0.819609  -0.198671   0.146218   -0.40363   
H  1.75069   0.698642   0.79567    0.499814   0.755126   -0.423925  
H -1.35812  -0.61396    1.68643   -0.642699  -0.171345   -0.320407  
H -3.4388   -1.65843    2.25579   -0.176303  -0.223207   -0.0209004 
36
Energy=-233.486527773 Properties=species:S:1:pos:R:3:forces:R:3
C -4.5828     1.86348     4.23298    0.507718   -0.853132    0.851735 
N -4.78295    0.842434    3.2331    -0.25622    -0.199384   -0.314485 
C -6.18744    0.587607    2.99633   -0.169665    0.421295    0.636627 
C -3.86756    0.63725     2.23037    0.697281    0.0120211  -0.129983 
C -2.47646    0.911924    2.39325   -1.47312    -0.0349121  -0.358995 
C -1.58136    0.760495    1.37524   -0.436846   -0.345846   -0.331408 
C -1.96691    0.222715    0.137722   0.123897    0.542067    0.229075 
C -1.02518   -0.00801377 -0.923337  -0.687157   -1.20578    -0.553844 
C  0.316879   0.0196899  -0.8931     0.166405    0.15766     0.0572054
C  1.24487   -0.465124   -1.90343   -0.200468    0.624522    1.07134  
C  0.951373  -0.729248   -3.2457     0.485784   -0.0543862   0.270707 
C  1.91613   -1.22368    -4.07208    0.921255   -0.457228   -0.286733 
C  3.2329    -1.40729    -3.61123   -1.09327     0.392382    0.577305 
N  4.20003   -1.83151    -4.53637    1.25482    -0.434438    0.685454 
O  3.89704   -1.94223    -5.70178   -0.168102   -0.00158621 -0.46396  
O  5.32023   -2.08479    -4.09485   -0.390085    0.140279   -0.241621 
C  3.53639   -1.11106    -2.27488    0.446505    0.410445    0.286788 
C  2.55633   -0.627549   -1.41581    0.410096   -0.412247   -0.584372 
C -3.32959   -0.07731    -0.0187547  0.956343   -0.174362   -1.22489  
C -4.22996    0.125996    0.976882  -0.744032   -0.401657    0.230346 
H -4.01657    2.6501      3.81221    0.823129    1.03543    -0.371858 
H -4.01011    1.4613      5.11427   -0.706451    0.341815   -0.528699 
H -5.55505    2.28327     4.51578    0.516818   -0.175656    0.420396 
H -6.53983   -0.362187    3.44372    0.280931    0.314324   -0.5109   
H -6.67966    1.41145     3.52041   -0.647845   -0.412761   -0.133882 
H -6.44712    0.716535    1.95661   -0.175864   -0.417507   -0.238279 
H -2.17009    1.28453     3.32505    0.471278    0.412611    0.952594 
H -0.566224   1.03911     1.51424    0.563529    0.116457    0.231408 
H -1.50778   -0.521535   -1.76436    0.254442    0.429893   -0.0641072
H  0.799062   0.380925    0.0147979 -0.0688668  -0.0113588  -0.23577  
H  0.0353081 -0.501454   -3.71521   -1.074       0.121416    0.119765 
H  1.72098   -1.52205    -5.09729   -0.0974013   0.277949    0.121052 
H  4.58023   -1.16927    -1.94746   -0.454683   -0.144206   -0.140516 
H  2.77211   -0.371904   -0.363618   0.00122072 -0.269652   -0.851708 
H -3.6417    -0.455145   -1.00782   -0.00330713  0.137998    0.693833 
H -5.23963   -0.191005    0.758858  -0.0340625   0.117534    0.130376 
36
Energy=-232.154602946 Properties=species:S:1:pos:R:3:forces:R:3
C  1.50568    2.79561   -4.43964  -0.581778     1.05259    1.15934  
N  0.439966   1.83649   -4.27654   0.364877     0.181793   0.0809015
C  0.325155   1.0294    -5.46952  -1.13669     -0.386571   0.319657 
C  0.126783   1.33028   -3.03914   0.021302     0.0355293  0.912916 
C  0.334527   2.06616   -1.83396  -0.0725239   -1.14342   -1.41979  
C  0.0751318  1.53586   -0.604348 -0.781101    -0.942762   0.267873 
C -0.512659   0.269263  -0.464484  0.185123     0.582653  -0.973352 
C -0.948556  -0.406881   0.7383   -0.60445     -1.09826    1.75255  
C -2.00046   -0.120096   1.52191  -2.74121      0.302467  -2.30433  
C -2.86003   -0.805819   2.55976   3.38141     -0.41534    0.233438 
C -4.06761   -1.50265    2.67716   0.983956     0.67727   -0.455949 
C -4.40623   -2.08942    3.86002   0.207438    -0.304444   1.49934  
C -3.52105   -2.06643    4.9536    0.326419     0.641944  -1.55704  
N -3.87977   -2.7728     6.11279   9.26905e-05  0.451439   1.76941  
O -4.30214   -3.90162    6.01478  -0.14169     -0.166032  -0.289007 
O -3.7611    -2.17851    7.18362   0.121305    -0.355133  -0.639331 
C -2.29568   -1.39709    4.82652   0.376203    -0.224364   0.512233 
C -1.94807   -0.775332   3.63284  -0.737914    -0.505521   1.45436  
C -0.746842  -0.447892  -1.64865  -0.164972    -0.596959   1.44864  
C -0.436764   0.0584165 -2.86963  -0.167054     0.058118  -1.02618  
H  2.39913    2.28515   -4.67967   1.30432     -0.572907  -0.207238 
H  1.68167    3.36605   -3.4857   -0.218756    -0.29747   -1.23248  
H  1.27214    3.45011   -5.28732  -0.0720042    0.220714   0.414926 
H  0.554851  -0.0389586 -5.28984   0.242002     0.564291  -0.299781 
H -0.720247   1.10275   -5.78163  -0.18634     -0.333472  -0.148403 
H  0.892792   1.4814    -6.26862   0.379398    -0.268143  -0.0556703
H  0.744022   3.02771   -1.92719   0.373667     1.00081    0.220971 
H  0.305841   2.08871    0.27234   0.0623291    0.445782   0.529362 
H -0.409949  -1.34399    0.927139 -0.160032     0.146715   0.0424969
H -2.63415    0.719484   1.23762   0.475171     0.605604  -0.409672 
H -4.73322   -1.68725    1.88068  -0.423464     0.325627  -0.981214 
H -5.36449   -2.57046    4.02886   0.172564    -0.0467923 -0.320785 
H -1.57427   -1.4605     5.64855  -0.373954     0.113769  -0.238652 
H -0.98324   -0.254937   3.50124  -0.736213    -0.507693   0.375487 
H -1.1646    -1.46345   -1.53658   0.157983     0.63949   -0.278567 
H -0.710671  -0.562288  -3.71056   0.164596     0.118679  -0.156466 
36
Energy=-231.672598375 Properties=species:S:1:pos:R:3:forces:R:3
C -6.84664   1.33572   1.11749    -0.135326   0.0783105  0.381246 
N -5.72203   1.94866   0.452733   -0.680382   0.450735   0.230568 
C -5.7337    3.36737   0.726805    1.45723    0.026035   0.541955 
C -4.56764   1.24542   0.211193    0.269507  -0.52193   -0.0773816
C -4.55851  -0.166652  0.00353827  0.15623    1.64602    0.490472 
C -3.40251  -0.867317 -0.178628    1.27691    0.197868  -0.262602 
C -2.16256  -0.217617 -0.277281    1.3406     1.81233    0.149696 
C -0.784165 -0.733881 -0.334837   -0.242701  -2.54899    0.414977 
C  0.448755 -0.24328  -0.539832    0.727731   3.73933    1.94221  
C  1.91084  -0.627528 -0.398612   -2.77845   -2.74719   -0.830671 
C  3.09057  -0.281026  0.269059   -1.27348    0.0290531 -0.362264 
C  4.21844  -1.02672   0.0960129   0.895736  -1.03265   -0.925269 
C  4.19672  -2.19084  -0.694148   -1.38546    1.27895    0.0707388
N  5.36978  -2.95847  -0.771986    0.531593  -1.80994    0.101507 
O  6.37618  -2.47182  -1.23302     0.0684118  0.355859   0.0568765
O  5.29825  -4.11462  -0.357077   -0.0674038  0.727893  -0.331729 
C  3.00601  -2.55794  -1.3369      0.0442787 -0.842941   0.0877628
C  1.85469  -1.79361  -1.18677     1.76885   -0.852315  -0.351257 
C -2.16871   1.1756   -0.103201    0.648527  -0.257933  -0.265387 
C -3.31351   1.86599   0.133629   -0.328456   0.862135  -0.228996 
H -7.27793   0.616061  0.475228   -0.728281  -0.879826  -0.719031 
H -7.63999   2.09444   1.36515     0.919369  -0.872272  -0.167306 
H -6.48258   0.799891  2.00169    -0.33158    0.170533   0.279774 
H -6.34898   3.59034   1.6202      0.314462   0.0857116 -0.739503 
H -4.69757   3.6319    0.9551     -0.171352   0.480106   0.302024 
H -5.98852   3.94559  -0.148299   -0.548732   0.156387  -0.181701 
H -5.4836   -0.660213  0.0430285  -0.858935  -0.700083   0.0329087
H -3.42994  -1.92546  -0.262433   -0.111927  -0.714229  -0.147219 
H -0.87581  -1.7959   -0.0747393   0.560937  -0.185329  -0.167037 
H  0.558396  0.836576 -0.635549   -0.800799   0.492913  -0.403061 
H  3.17144   0.491861  0.981526   -0.3628     0.977723   0.411628 
H  5.17832  -0.755759  0.524234   -0.304803   0.072938   0.17732  
H  2.97142  -3.51164  -1.8749      0.107731   0.430036   0.0918985
H  0.900388 -2.06869  -1.66913     1.02496   -0.0209334  0.257848 
H -1.18801   1.68134  -0.132769   -0.875511  -0.10453    0.0204247
H -3.20142   2.9387    0.198214   -0.12669    0.0202386  0.118574 
36
Energy=-233.042320274 Properties=species:S:1:pos:R:3:forces:R:3
C -5.87257   0.604117  -3.35911   -0.147752   1.33733    0.293061 
N -5.69365   0.121407  -2.01103   -0.578424  -0.0525209 -0.507205 
C -6.80874  -0.730483  -1.66664    0.929306  -1.05868    0.641583 
C -4.44139  -0.0334907 -1.4694     0.605611   0.0867995  0.0658612
C -3.32964   0.769559  -1.86469   -1.15416   -1.11163    0.243676 
C -2.07598   0.572332  -1.36478   -0.142334  -0.403073   0.644323 
C -1.83347  -0.36719   -0.350977  -0.243817   0.161806  -0.42944  
C -0.546577 -0.545014   0.264164   0.199986  -0.425598   1.17569  
C  0.485279  0.312512   0.316368  -0.024153  -0.0162863 -1.04941  
C  1.75169   0.223057   1.03441   -0.647306   0.424974   0.256879 
C  2.5751   -0.900334   1.16708   -0.335578   0.706967   0.139072 
C  3.65067  -0.864749   2.00373    1.07158    0.602599   1.14986  
C  3.99078   0.316843   2.68794   -1.61401    0.06258   -1.30919  
N  5.16403   0.335521   3.45922    0.78599   -0.404293   1.9182   
O  6.19889   0.728858   2.97282   -0.125659   0.132966  -0.242878 
O  5.0681   -0.0884408  4.61031    0.0128284  0.277592  -0.818088 
C  3.1856    1.45364    2.52969    0.501938   0.42556   -0.212417 
C  2.07296   1.42385    1.69695    0.446497  -0.314948   0.249433 
C -2.92991  -1.14027    0.0632479  1.456     -0.303987   0.539075 
C -4.16634  -0.981513  -0.474642  -0.754949  -0.0329853  0.240943 
H -5.02776   0.33681   -3.93468    1.08057   -0.162055  -0.861292 
H -5.96138   1.72575   -3.37985   -0.224823  -0.900113  -0.0927257
H -6.73812   0.102569  -3.80714    0.156235   0.662939   0.022598 
H -7.26271  -1.17163   -2.57534   -0.0219224  0.27857    0.750946 
H -6.3876   -1.54417   -1.06981   -0.473929  -0.279968  -0.141248 
H -7.50831  -0.231438  -1.01347   -0.484361   0.328168  -0.179433 
H -3.50499   1.49779   -2.59946   -0.0406311  0.814353  -0.798328 
H -1.26092   1.14481   -1.73274    0.403556   0.443816  -0.230534 
H -0.547072 -1.38866    0.965728   0.318997   0.0477801 -0.371023 
H  0.411306  1.23487   -0.259011  -0.0897288 -0.0929465  0.0619586
H  2.48007  -1.78377    0.599617  -0.702273  -0.675241  -0.5124   
H  4.27232  -1.73139    2.20533   -0.104911   0.0413935 -0.326478 
H  3.50645   2.39364    2.9919    -0.23419   -0.422269  -0.0616938
H  1.43132   2.30902    1.54264    0.556376  -0.633616   0.258928 
H -2.7297   -1.91233    0.826308  -0.352322   0.468799  -0.398046 
H -4.94184  -1.5956    -0.0399594 -0.0282323 -0.0147861 -0.110254 
36
Energy=-232.84011715 Properties=species:S:1:pos:R:3:forces:R:3
C -2.73539    -3.47158   4.35554  -0.254419   0.200081   -0.596306   
N -3.12184    -3.36402   2.95479   0.392345  -2.90158     2.48259    
C -4.26329    -4.08404   2.54698  -0.192534  -0.802733   -1.20982    
C -2.64251    -2.38154   2.18471   1.1473     2.45725    -1.59067    
C -1.38242    -2.45333   1.52713  -0.703049  -0.841823    0.29159    
C -0.966938   -1.50085   0.632594 -0.301699   1.14466     0.0923057  
C -1.74862    -0.320271  0.426492  0.0182489 -1.3089      0.665485   
C -1.3319      0.796674 -0.382361  0.1758     0.420899    0.110079   
C -0.0802775   1.03565  -0.874714 -0.53643   -2.17669     0.42175    
C  0.349111    2.02629  -1.79703   0.153667   0.336153    0.1269     
C -0.201055    3.29192  -1.8803   -0.619544   0.732784    0.0695601  
C  0.216843    4.19663  -2.8373   -0.350145   0.324393   -0.100064   
C  1.17187     3.82206  -3.77443   0.368088  -0.300646    0.261006   
N  1.60934     4.72722  -4.79106   0.813085  -0.736202   -0.662512   
O  0.959676    5.72692  -5.00289  -0.0987069  0.213439    0.119842   
O  2.61757     4.40725  -5.43324  -0.896742   0.347647    0.625263   
C  1.80494     2.56678  -3.64007   0.103178   1.37281    -1.17399    
C  1.41695     1.7438   -2.65001   0.764301  -1.68668     0.728136   
C -3.00292    -0.270576  1.11428   1.09879    1.24309    -0.810938   
C -3.41834    -1.20763   2.00171   0.39504   -1.17298     0.17638    
H -2.97989    -2.51437   4.7953   -0.249784   0.171234    0.830501   
H -1.67635    -3.55808   4.35927   1.10722   -0.263073    0.394872   
H -3.19139    -4.325     4.89414   0.15111    0.6417     -0.565497   
H -4.54886    -4.93626   3.20437   0.759447   0.398903   -0.742859   
H -5.08947    -3.44748   2.52653  -2.04751    1.15898     0.0972967  
H -4.09653    -4.31706   1.46521  -0.212176  -0.731932    0.744814   
H -0.781866   -3.36695   1.63889  -0.331092   0.465438    0.12999    
H -0.00416263 -1.63812   0.141575 -0.362824   0.15129     0.0415062  
H -2.168       1.49332  -0.47285   0.528742   0.235645   -0.350912   
H  0.644755    0.183799 -0.771755 -0.613371   0.885256    0.0939333  
H -0.958306    3.57156  -1.1542    0.0781759  0.0561753  -0.204859   
H -0.214353    5.19563  -2.88642   0.131003  -0.262442   -0.000394862
H  2.56604     2.32367  -4.37205   0.0215215 -0.0616057   0.247004   
H  1.99525     0.823098 -2.46565  -0.47672    0.327354   -0.292765   
H -3.58392     0.638137  1.00492  -0.0286309 -0.00334531 -0.0735908  
H -4.31098    -1.08361   2.60983   0.068309  -0.0345562  -0.37562    
36
Energy=-230.42750295 Properties=species:S:1:pos:R:3:forces:R:3
C -1.85461    1.90746    5.42606  -0.238483   -0.372683  -0.448193 
N -2.41964    0.809811   4.65206  -0.499342    1.32426    2.46517  
C -3.76015    0.460084   4.91785  -0.378601   -0.279403   1.36428  
C -1.85901    0.426672   3.50013   1.5122     -0.600774  -2.94771  
C -0.768032  -0.484604   3.43148  -1.11656     0.23299    0.696287 
C -0.295252  -0.973895   2.24106   0.457198    0.390303  -2.37168  
C -0.812803  -0.475141   1.00386  -3.19621     2.33223   -1.37713  
C -0.566353  -0.299899  -0.544257  2.19553    -3.74962    1.51413  
C -1.25619   -0.365112  -1.72152  -1.13283     3.13201    2.65679  
C -0.771955  -0.274353  -3.0814    1.29401    -1.24489    0.0228956
C -0.836909   0.692968  -4.06704  -0.570966    0.569924   0.553334 
C -0.397031   0.441225  -5.35239   0.133594   -0.0961474 -0.594034 
C  0.0743027 -0.821956  -5.68827   0.131977   -0.133559   1.11092  
N  0.52749   -1.14497   -7.00559  -1.00555    -0.394922  -1.602    
O  1.58857   -0.699912  -7.38291  -0.0668304  -0.0465351  0.263585 
O -0.234029  -1.8151    -7.71433   0.918301    0.612145   1.05202  
C  0.230845  -1.78599   -4.66812   0.293896    0.0188772 -2.24793  
C -0.144337  -1.47543   -3.41479   0.414752   -0.844101   1.32771  
C -1.89843    0.452054   1.10645   0.502384   -0.0888409  0.0805779
C -2.36879    0.941496   2.28007   0.00388261 -0.229681   1.33175  
H -1.46092    2.60611    4.70059   0.00830504  0.750257   0.0575409
H -1.02544    1.49178    5.94449   0.894063   -0.067521   0.925543 
H -2.55799    2.37612    6.14156   0.294258   -0.408994  -0.687146 
H -4.47695    1.30052    5.0588    0.578731   -0.396944   0.411256 
H -4.14289   -0.116151   4.13704  -0.642129   -0.887601  -1.57812  
H -3.67573   -0.275231   5.75721  -0.872324    0.794821   0.185693 
H -0.379268  -0.911385   4.36667  -0.172642    0.351282  -0.47395  
H  0.521522  -1.69439    2.26641  -0.189804    0.142154  -0.206404 
H  0.477605  -0.599228  -0.429746  0.550644    0.34401   -1.76503  
H -2.29632    0.0580612 -1.69034   0.473487   -0.871032   0.183339 
H -1.22135    1.67278   -3.80053  -0.0268884  -0.0940454 -0.194103 
H -0.441115   1.21426   -6.11843  -0.0106619  -0.174367   0.262589 
H  0.63015   -2.74882   -4.96422   0.0581301   0.0647022  0.255215 
H  0.0955066 -2.17657   -2.59809  -0.39986     0.268202  -0.506293 
H -2.26912    0.874163   0.17926  -0.155814   -0.0221399  0.32564  
H -3.10261    1.74221    2.32881  -0.0398336  -0.324361  -0.0465386
36
Energy=-232.116479206 Properties=species:S:1:pos:R:3:forces:R:3
C -6.17757  -2.2516    -1.87964    0.00910318  0.955394   -0.4455   
N -5.72395  -0.883876  -1.65475    0.285104   -1.04669    -1.53696  
C -6.60816   0.216452  -1.61254   -0.964908   -0.120212    1.50561  
C -4.50732  -0.695541  -1.13282    3.34682     0.347258    1.52905  
C -3.31869  -0.684058  -1.91538   -1.07104     0.337019   -0.234697 
C -2.09703  -0.352846  -1.38824    0.393418   -0.159732    1.24305  
C -1.95926  -0.128168   0.0181086 -1.27192    -0.40743    -0.99057  
C -0.713947  0.123025   0.698717   0.793868   -0.33493    -0.119742 
C  0.533659  0.0486896  0.147327  -2.55166     2.05903    -1.85216  
C  1.75412   0.640944   0.638181   0.663358   -1.11849     1.42086  
C  2.33304   1.8902     0.513149  -0.634498    0.375479   -0.603211 
C  3.58435   2.15877    1.03382    0.406134    0.213962    0.116484 
C  4.30879   1.14738    1.65258   -0.656558   -0.440043    0.243085 
N  5.61232   1.37577    2.19404    1.12838    -0.789879   -0.551676 
O  5.85645   2.45711    2.6813    -0.130677    0.0869162   0.0167913
O  6.44115   0.463871   2.08092   -1.07154     0.820044    0.270407 
C  3.68926  -0.10358    1.8667     2.0227      0.746       0.357282 
C  2.44168  -0.300495   1.40539   -0.851074   -1.24375     0.440707 
C -3.17033  -0.162379   0.780305   1.85285    -0.210676    0.352265 
C -4.3807   -0.491519   0.265672  -0.367628   -0.0555494  -1.21571  
H -6.27057  -2.33124   -2.95409    0.0564539  -0.779698   -0.477533 
H -7.16062  -2.26929   -1.4767    -1.04363    -0.565905    0.509476 
H -5.56714  -3.06225   -1.43629   -0.114371    0.906093   -0.27963  
H -6.19767   1.22791   -1.83266    0.163998   -1.00309     0.664298 
H -7.33971   0.0397594 -2.33491   -1.35377    -0.133906   -1.55188  
H -7.16852   0.0992997 -0.650968   0.124393    1.19369    -0.0485876
H -3.40363  -0.815171  -3.00325   -0.0698055  -0.089107    0.582868 
H -1.23516  -0.332576  -2.05431   -0.175087    0.0570147   0.321287 
H -0.904022  0.270919   1.76387    0.654357    0.191668   -0.191468 
H  0.557623 -0.0224792 -0.973511  -0.0691606  -0.272966    0.95249  
H  1.76705   2.67095    0.0142172  0.204438   -0.042986   -0.0212601
H  4.02621   3.14994    0.940713  -0.143243   -0.26934     0.0157976
H  4.27557  -0.856607   2.37988   -0.2158      0.00753922  0.0443064
H  1.91143  -1.22673    1.68296    0.40099     0.389706   -0.389082 
H -3.07534  -0.0408735  1.85338    0.0197877   0.0906748   0.0158133
H -5.26059  -0.640073   0.886745   0.230207    0.306895   -0.0922595
36
Energy=-230.607732302 Properties=species:S:1:pos:R:3:forces:R:3
C -1.16061   -1.07348   -5.62047   0.987062    0.0131796   0.149109 
N -0.0515419 -0.972454  -4.68008  -0.732677   -0.855091   -2.03081  
C  1.18812   -0.481689  -5.14237   0.125556   -0.402047   -1.61662  
C -0.287202  -0.985541  -3.36389  -0.804595    0.030124    3.24958  
C -0.474417  -2.18382   -2.61928   0.780802    0.40189    -0.869637 
C -0.576703  -2.18893   -1.25196  -0.754817    0.9711      1.8889   
C -0.625912  -0.953802  -0.53132  -1.10879     4.41723    -1.06379  
C -1.22692   -0.329825   0.785131  1.92882    -3.98115     0.686247 
C -1.44195    0.812319   1.50301  -1.60642     1.34986    -3.45856  
C -2.07525    1.09784    2.77397   0.994338   -2.11891     0.370355 
C -2.67321    2.23654    3.28116  -0.0183157   0.644231   -0.693852 
C -2.98572    2.34869    4.62233  -0.00670137  0.294893    0.351259 
C -2.65038    1.32478    5.49969   0.125004   -0.743229   -0.299933 
N -2.91121    1.39299    6.90437  -0.34577     1.68207     0.291123 
O -3.22067    0.389192   7.50682   0.264366   -0.185058   -0.131344 
O -2.86994    2.52071    7.41217   0.0137356  -1.01662    -0.432212 
C -2.1252     0.122379   4.97722  -0.539181    0.498409    1.68361  
C -1.90197    0.0290906  3.65453   0.25351    -1.58786    -0.341603 
C -0.450904   0.234215  -1.31029  -0.235037   -0.320362    0.127186 
C -0.351725   0.246205  -2.66239   0.507148   -0.721478   -0.944223 
H -0.963067  -0.290404  -6.33964  -0.201352   -0.100346   -0.688291 
H -2.03293   -0.793416  -5.08223  -1.00968    -0.00500988  0.316278 
H -1.30208   -2.06672   -6.0893    0.287554    0.43791     0.163564 
H  1.22226    0.576751  -5.48666  -0.243726   -0.605187   -0.36125  
H  1.90439   -0.561814  -4.38823   1.08349    -0.0198297   1.52032  
H  1.5081    -1.2609    -5.87911   0.0831395   1.14283    -0.297745 
H -0.401732  -3.14649   -3.14449  -0.147315    0.562352    0.211167 
H -0.685341  -3.14734   -0.74549  -0.0323227   0.292463    0.0609364
H -1.12352   -1.32164    1.2303   -1.0766      0.28783     1.89883  
H -1.60813    1.73855    0.889501  0.809436   -0.520846    0.0768495
H -2.91767    3.03886    2.59168   0.0562567   0.0487831   0.189506 
H -3.46808    3.24519    5.00956   0.146385   -0.246127   -0.122881 
H -1.90513   -0.663816   5.6897   -0.0925156  -0.061912   -0.197628 
H -1.61521   -0.947723   3.23059   0.146643    0.683698    0.338793 
H -0.533077   1.17893   -0.784892  0.126224   -0.115102   -0.192539 
H -0.352719   1.16619   -3.24174   0.236352   -0.152702    0.169295 
36
Energy=-230.476418025 Properties=species:S:1:pos:R:3:forces:R:3
C -4.5035     0.122802  -4.70731   0.526842  -0.172789   0.384744 
N -3.11332   -0.272228  -4.52031  -2.59754    0.586059  -2.16713  
C -2.22783   -0.0231793 -5.58887   0.540461  -0.982544  -0.946628 
C -2.6326    -0.495413  -3.29265   1.19011   -0.264762   3.04752  
C -2.75907   -1.74494   -2.62327   0.280632   0.428125  -1.22322  
C -2.14236   -2.00082   -1.42568   0.6819     0.748216   2.13024  
C -1.44451   -0.956591  -0.740215  0.483529   4.6082    -0.268448 
C -0.999976  -0.458338   0.691618  0.264364  -4.63218   -0.307871 
C -0.233608   0.456816   1.35588  -1.642      2.53602   -2.29314  
C  0.134137   0.705839   2.73134  -0.637685  -2.20251    0.13755  
C  1.01779    1.62964    3.25782   0.237456   0.648007  -0.564305 
C  1.46093    1.53861    4.56332   0.336823   0.119922   0.24851  
C  1.05894    0.472472   5.35853  -0.657476  -0.445157  -0.176046 
N  1.51182    0.297583   6.70395   1.23553    1.19851    0.125251 
O  0.809009  -0.276479   7.50573  -0.0652306 -0.249588  -0.18629  
O  2.59689    0.822208   6.98447  -0.911746  -0.538367  -0.225588 
C  0.0862417 -0.422208   4.86056   0.795355   0.206282   1.61604  
C -0.371748  -0.255584   3.60735  -1.36641   -0.996645  -0.322365 
C -1.34854    0.292785  -1.43206  -0.284388  -0.275145   0.146901 
C -1.9579     0.552889  -2.61493  -0.37554   -0.61267   -1.0535   
H -4.88544    0.345477  -3.72042  -0.370125   0.456705   0.0871577
H -4.99599   -0.756445  -5.04414  -1.03367   -0.657121  -0.643894 
H -4.65842    0.948834  -5.42843   0.28967   -0.356356   0.5661   
H -2.67803    0.464497  -6.48301   0.0785557 -0.921984   0.642013 
H -1.45751    0.606539  -5.27539   1.56126    1.4779     0.497168 
H -1.70493   -0.998125  -5.7574   -0.404565   0.484766  -0.891297 
H -3.25665   -2.57387   -3.1459    0.161736   0.520422   0.283223 
H -2.25607   -2.99163   -0.987219  0.108683   0.269835   0.0709196
H -1.20992   -1.46408    1.06172   0.353065   0.257577   2.0736   
H -0.182869   1.47328    0.880331  0.546715  -0.865004  -0.446593 
H  1.3397     2.45104    2.62495   0.1482    -0.0960659  0.130413 
H  2.14748    2.27876    4.97218  -0.185024  -0.215292  -0.127386 
H -0.224141  -1.22254    5.52184  -0.165091   0.107432  -0.125819 
H -1.22009   -0.871027   3.26432   0.714317   0.146919   0.0970532
H -0.863858   1.1067    -0.904897 -0.0545172 -0.0990835 -0.32571  
H -1.98129    1.54637   -3.0559    0.2158    -0.217635   0.0108362
36
Energy=-232.638979241 Properties=species:S:1:pos:R:3:forces:R:3
C  0.617116   -1.74829   -5.28576     0.809326   0.562856   0.291246   
N  0.883639   -0.615454  -4.40677     0.163251  -1.49958   -0.155233   
C  1.49028     0.571372  -4.87435    -0.424492   0.0868921 -2.25275    
C  0.215086   -0.534511  -3.25155    -1.87209    0.0720821  3.03471    
C  0.615305   -1.22224   -2.07162     0.524762   0.395824  -0.884566   
C  0.00185621 -1.02101   -0.861976   -1.28815    0.464504   0.479434   
C -1.16186    -0.192928  -0.776366    0.807443   0.530653  -1.05424    
C -1.95991     0.151073   0.387352    0.377906  -1.2122     0.329961   
C -1.57553    -0.100827   1.67377     1.16433    1.27312   -1.75437    
C -2.27629     0.293919   2.8499     -0.133505  -0.836598   0.428835   
C -3.35273     1.15617    2.94597    -0.595155   0.472026  -0.436589   
C -3.9388      1.44255    4.16396    -0.21776    0.365371  -0.000358479
C -3.41287     0.900517   5.33023     0.17091   -0.565639  -0.105716   
N -3.98248     1.18994    6.60931     0.96385   -0.317836   0.78003    
O -4.9366      1.93334    6.66711    -0.233331   0.0623126 -0.058052   
O -3.42986     0.693828   7.59916    -0.59436    0.392741  -0.927056   
C -2.3746     -0.0519056  5.23298    -0.865593   0.797442   1.42976    
C -1.87995    -0.355257   4.01999     1.27345   -1.17893   -0.308503   
C -1.54859     0.472075  -1.98343    -0.813783  -0.642714   1.26062    
C -0.947893    0.275563  -3.1829      1.03726   -0.472625  -0.244363   
H  1.59586    -2.03693   -5.64379     0.203106  -0.807484  -0.223353   
H  0.0916781  -1.33023   -6.1093     -0.854987  -0.0449788 -1.10532    
H  0.0459107  -2.59431   -4.85647     0.561071   0.821309   0.104548   
H  1.07429     1.55171   -4.54893    -0.317556  -0.870677  -0.501914   
H  2.48625     0.564617  -4.56419     2.01852    0.207153   0.816378   
H  1.56755     0.398876  -5.97735    -0.356395   1.06       0.412123   
H  1.52844    -1.83302   -2.10268    -0.548797   0.212031  -0.138626   
H  0.383147   -1.55726    0.00631398 -0.247983   0.236387  -0.145174   
H -2.97515     0.42794    0.0954776   0.268747   0.123558   0.521098   
H -0.477696   -0.291607   1.81616    -1.24918   -0.326795  -0.0382435  
H -3.74794     1.58818    2.03162     0.0261824  0.0870056  0.231729   
H -4.79439     2.1136     4.22719     0.246582  -0.171022  -0.00541196 
H -2.01209    -0.47468    6.1625     -0.0478707 -0.149433  -0.197526   
H -1.16279    -1.18821    3.93059    -0.174302   0.637708   0.0860489  
H -2.45536     1.06501   -1.94508     0.0515333  0.076136   0.0293322  
H -1.34025     0.688022  -4.10915     0.16707    0.159399   0.301493   
36
Energy=-232.148780188 Properties=species:S:1:pos:R:3:forces:R:3
C -2.55691    4.37702  -3.36048  -0.171372   -0.278568   0.85689   
N -3.31624    3.81627  -2.24919   0.964829    2.705     -2.19388   
C -4.68084    4.15105  -2.13237  -0.585127    0.758305   0.890844  
C -2.83472    2.74296  -1.61343   1.17998    -2.93277    1.5212    
C -1.89143    2.82659  -0.551085 -1.12401     0.87796   -0.306845  
C -1.51301    1.73094   0.181308  0.134242   -1.30646   -0.528171  
C -1.96863    0.426648 -0.190841  0.969592    2.06862   -1.25883   
C -1.34081   -0.792358  0.301694  0.0464358  -1.26338    0.712064  
C -0.0485829 -1.19367   0.489228 -1.04459     3.59804   -0.798588  
C  0.572827  -2.26385   1.19765  -0.411599   -1.37402    0.523501  
C  0.728599  -3.53126   0.667706 -0.0859967  -0.416294  -0.497286  
C  1.16467   -4.58739   1.44451   0.125863   -0.554468   0.00894447
C  1.4053    -4.39743   2.79973  -0.0486725   0.787546   0.262223  
N  1.81089   -5.46244   3.66408   0.549196   -1.20231   -1.03605   
O  1.94435   -5.26429   4.8512   -0.181096    0.150098  -0.0562814 
O  2.06738   -6.5378    3.10811  -0.345125    0.880316   0.632923  
C  1.33867   -3.08952   3.3284    0.391856   -1.75388    0.614091  
C  0.978352  -2.07731   2.51992  -0.0214577   2.17891    0.00150735
C -2.9038     0.374131 -1.27321   1.18351    -1.41426    1.05685   
C -3.28004    1.45317  -2.00278   0.110707    1.31504    0.350987  
H -1.62431    4.71654  -2.93105   0.6276     -0.0973286 -0.355178  
H -3.10936    5.24175  -3.63637  -0.248496    0.765729  -0.645285  
H -2.41486    3.71694  -4.23823   0.00241731  0.0743048  0.467396  
H -5.05883    4.89017  -2.87454   0.608892   -0.202748   0.906872  
H -5.26863    3.29757  -2.25179  -1.41112    -1.68706   -0.450167  
H -4.82162    4.40611  -1.05187  -0.334317    0.684074  -0.718935  
H -1.5568     3.8202   -0.221524 -0.148713   -0.448838  -0.339104  
H -0.811373   1.8753    1.00213  -0.186922   -0.289638  -0.210026  
H -2.21206   -1.4121    0.523975  0.660337   -0.915807   0.219281  
H  0.729662  -0.408418  0.290158 -0.716834   -0.344612  -0.126749  
H  0.52322   -3.67505  -0.3887   -0.07076    -0.124316   0.203793  
H  1.29597   -5.57933   1.01423  -0.0511838   0.257567   0.143074  
H  1.56299   -2.97769   4.3826    0.0582073   0.186219  -0.166655  
H  1.0506    -1.04341   2.89669  -0.370757   -0.538378  -0.10738   
H -3.22113   -0.610696 -1.59676  -0.00122344 -0.0572066  0.0514946 
H -3.88673    1.3703   -2.90115  -0.0542864  -0.0853795  0.371474  
36
Energy=-232.174723482 Properties=species:S:1:pos:R:3:forces:R:3
C -4.86869   2.7524   -3.3999     0.868346   0.32118   -0.620054  
N -3.46383   3.03483  -3.12896   -1.06741   -1.05997   -1.99811   
C -2.85221   4.24707  -3.5145     0.128135   0.771296   1.09126   
C -2.81996   2.27765  -2.23443    1.63564   -2.08362    2.44388   
C -2.24883   1.01365  -2.55299   -0.0574718  1.0224    -0.683829  
C -1.47414   0.314133 -1.66384   -0.246597  -0.0301014  1.27314   
C -1.3196    0.784753 -0.32149   -1.46778   -0.0737188 -1.48546   
C -0.750172 -0.030915  0.72938    0.593403   0.161365   0.298688  
C -0.763186 -1.38219   0.929264   0.374043   1.9745    -2.84692   
C  0.130619 -2.10647   1.77595   -0.666317  -0.547142   1.19934   
C  1.41578  -1.78904   2.17475    0.227894   0.764132  -0.229848  
C  2.13416  -2.61844   3.0144     0.43287   -0.372139   0.075035  
C  1.58542  -3.82463   3.43225   -0.637389   0.494057  -0.44073   
N  2.32     -4.72462   4.26598   -0.24402   -0.533118   1.63854   
O  3.18826  -5.41684   3.783     -0.0640864  0.31669   -0.112661  
O  1.98205  -4.76673   5.45566    0.313064   0.115631  -1.38418   
C  0.241811 -4.11292   3.10642    1.60349   -1.05269    1.14961   
C -0.445101 -3.24345   2.3447    -1.5968    -0.0509956 -0.551493  
C -1.91918   2.05088  -0.0278393  0.749229  -1.47647    1.06656   
C -2.68818   2.74618  -0.901551  -0.0432765 -0.151066  -1.29365   
H -5.00961   3.09777  -4.41494   -0.545433  -0.361026  -0.471349  
H -5.40719   3.413    -2.76532   -1.1431     0.422622   0.750741  
H -5.20949   1.71011  -3.24562    0.681386   0.630339  -0.144635  
H -1.98654   4.17862  -4.21159   -0.190313  -0.272535   0.882836  
H -3.57796   4.80762  -4.01176   -1.21822    1.07774   -1.1252    
H -2.69194   4.82289  -2.56841    0.883728  -0.0264964 -0.742952  
H -2.32069   0.64943  -3.58742   -0.150179   0.237256   0.514993  
H -1.04176  -0.631846 -1.98795   -0.0130911  0.257153   0.304251  
H -0.284586  0.683741  1.41133    0.12999   -0.748834   0.555959  
H -1.21021  -1.98494   0.0933306  0.0401529  0.481182   1.1076    
H  1.84355  -0.852181  1.83103    0.0677798 -0.185373   0.0393181 
H  3.14143  -2.35298   3.33262   -0.272703  -0.0370188 -0.141569  
H -0.159598 -5.04896   3.47638   -0.193101   0.208526   0.00038281
H -1.52635  -3.40298   2.19785    0.660124  -0.0781468 -0.156899  
H -1.85064   2.39746   0.997079   0.0630599 -0.0115647  0.0352322 
H -3.24066   3.6376   -0.614958   0.364948  -0.104056   0.00217954
36
Energy=-232.041628085 Properties=species:S:1:pos:R:3:forces:R:3
C -3.07362     4.74298  -2.99329   -0.182067   -0.308056    0.823173 
N -3.55066     3.84687  -1.94652   -0.041391    1.92201    -1.43368  
C -4.93975     3.71666  -1.73682   -0.738305    1.33579    -0.198204 
C -2.73337     2.88685  -1.50104    2.33253    -2.67068     0.993139 
C -1.76209     3.10273  -0.483497  -1.23969     0.506237   -0.452252 
C -1.0286      2.07911   0.0589374  0.636693   -1.96378    -0.292857 
C -1.13059     0.758237 -0.481591  -1.90329     0.348332   -0.493393 
C -0.574015   -0.586663 -0.172625   1.6285      1.25617     1.85773  
C -0.430858   -1.08842   1.08984   -3.14276     0.902182   -2.02767  
C  0.0762205  -2.38763   1.43737    1.45616    -0.364682    0.278313 
C -0.349424   -3.66988   1.14399   -0.69104     0.125556   -0.472249 
C  0.311275   -4.77811   1.63826    0.0512881  -0.470988    0.116778 
C  1.3959     -4.61467   2.49118    0.234706    0.70405    -0.29311  
N  2.0987     -5.73437   3.03596    0.25847     0.0355624   1.39789  
O  2.0425     -6.79407   2.4527    -0.0314648   0.00411502 -0.139666 
O  2.68604    -5.56622   4.11209   -0.50943    -0.0224636  -1.25851  
C  1.89373    -3.31321   2.72122    0.486571   -1.91893     0.781897 
C  1.26226    -2.26568   2.16269    0.457706    1.58598     0.0412297
C -2.10459     0.576799 -1.51465    1.44979    -0.418444    0.306512 
C -2.83109     1.58494  -2.05688   -0.191186    1.27348     0.295112 
H -2.39873     5.42673  -2.49685    0.634902    0.239313   -0.334074 
H -3.93768     5.29741  -3.26731   -0.594345    0.599669   -0.619049 
H -2.62632     4.26451  -3.88622   -0.115849    0.0225191   0.557808 
H -5.56783     3.50961  -2.63272    0.292476    0.610311    0.31678  
H -5.12912     2.93947  -1.06726   -0.152379   -1.5414      1.04903  
H -5.19577     4.63012  -1.14319   -0.747966   -0.240402   -0.883468 
H -1.69228     4.0994   -0.0256444  0.00381843 -0.458308   -0.398015 
H -0.326527    2.31362   0.858292  -0.130374   -0.289917   -0.189182 
H  0.00897434 -0.921011 -1.03338   -0.218726   -0.511087    0.435141 
H -1.16332    -0.69655   1.84605    1.10634     0.0373261  -0.46829  
H -1.20753    -3.78907   0.489553   0.0540147  -0.0975463   0.17278  
H -0.0248644  -5.78418   1.39093    0.0811794   0.27869     0.0741468
H  2.75953    -3.22948   3.36741   -0.0036051   0.129751   -0.193292 
H  1.72258    -1.26619   2.2351    -0.404077   -0.497769    0.199341 
H -2.15981    -0.407294 -1.96607   -0.0796537  -0.034169    0.0881756
H -3.46649     1.44631  -2.92812   -0.0475408  -0.108425    0.36199  
36
Energy=-230.438253102 Properties=species:S:1:pos:R:3:forces:R:3
C -4.86733   2.33483    3.66064    0.0960366  -1.00637      0.737763 
N -4.21565   1.03097    3.69635    0.208571    1.55086      0.958621 
C -4.83581  -0.103544   4.26533   -2.15431    -0.0285916   -0.440415 
C -3.17924   0.799075   2.88387    2.76701    -0.299588    -2.23103  
C -1.84796   1.19996    3.18781   -0.941174   -0.560977     0.564671 
C -0.777283  0.83442    2.41317    0.874603   -0.415589    -2.09222  
C -0.987036  0.13235    1.18419   -3.63013    -0.594602    -2.82299  
C -0.355395 -0.0696524 -0.247076   2.79573     0.0281704    3.45786  
C -0.501211 -0.660097  -1.47027   -2.32769     2.50119      2.42542  
C  0.480657 -0.674519  -2.50976    0.70558    -0.89324     -0.287887 
C  1.43888   0.2642    -2.84448    0.00532126  0.58743      0.559873 
C  2.31058   0.0589726 -3.89663    0.203444    0.102583    -0.542065 
C  2.19901  -1.08639   -4.67527   -0.580174   -0.0644805    0.751083 
N  3.0571   -1.3074    -5.79757    1.28535    -1.1643      -0.315521 
O  2.83047  -0.746484  -6.84654   -0.0679149   0.133022     0.313262 
O  3.98032  -2.11388   -5.62859   -1.09652     0.923844    -0.0973803
C  1.28672  -2.09134   -4.28493    1.50639     0.258698    -1.67196  
C  0.5054   -1.88087   -3.21102   -1.23061    -0.946048     0.812809 
C -2.33864  -0.242541   0.898852   0.320243    0.318011     0.0673963
C -3.40174   0.11777    1.65922   -0.293745    0.247052     1.23317  
H -5.70325   2.21927    4.33689   -0.134907    0.614399     0.370881 
H -5.26643   2.42755    2.68023   -0.424403    0.636792    -1.10681  
H -4.23364   3.21069    3.90074   -0.171089   -0.754851     0.0554749
H -4.49991  -1.11623    3.94654   -0.382749    1.06606     -0.431139 
H -4.67789  -0.0594704  5.29553    0.453158   -0.213215     2.19615  
H -5.9283    0.118171   4.16708    0.245213   -1.20678     -0.2533   
H -1.65619   1.70585    4.14445   -0.185285   -0.174169    -0.555029 
H  0.217784  1.14973    2.72509   -0.125524   -0.113324    -0.249119 
H  0.609319  0.166199   0.207082   1.30936    -0.00277956  -1.88751  
H -1.56073  -0.759185  -1.83015    1.03118    -0.599402     0.26382  
H  1.50926   1.164     -2.24094    0.0153712  -0.0546652   -0.189038 
H  3.07006   0.799382  -4.14425   -0.247996   -0.159065     0.0966521
H  1.25077  -2.98282   -4.89986   -0.045673   -0.0557199    0.282478 
H -0.111828 -2.7118    -2.83062    0.112449    0.538677    -0.393415 
H -2.51899  -0.733096  -0.0509393 -0.104355    0.000324562  0.277673 
H -4.42911  -0.0644195  1.35373    0.209236   -0.199348     0.14176  
36
Energy=-232.701350212 Properties=species:S:1:pos:R:3:forces:R:3
C -6.29645   2.02473    2.164      0.750465   -1.90566    0.449065 
N -5.38402   2.17477    1.04387   -2.64342     2.83623    1.10322  
C -6.09944   2.74918   -0.0930885  0.395882    0.246235  -0.12744  
C -4.27972   1.41974    0.840711   1.51646    -0.4111    -0.804371 
C -3.02134   2.04011    0.746751  -0.345155    0.901961  -0.377781 
C -1.86984   1.34237    0.484417   0.540513    0.501563  -0.929486 
C -1.93794  -0.0195667  0.183419  -0.632518    0.293257   0.152353 
C -0.783081 -0.785644  -0.172968   0.507776   -0.63942    0.184955 
C  0.461857 -0.294874  -0.418732  -1.75015     0.1355     0.0125347
C  1.59627  -1.01163   -0.822264  -0.162696   -1.87927   -0.0873506
C  1.6422   -2.41911   -0.87444    0.690901    0.18469    0.0933413
C  2.86551  -3.03368   -1.00877   -0.59559     0.595123  -0.362933 
C  3.99689  -2.27883   -1.21186    1.16925     1.24666   -0.215712 
N  5.2674   -2.94129   -1.27422    0.0285974  -0.992203   0.0466185
O  5.28117  -4.17445   -1.356     -0.132523    1.15067    0.0370671
O  6.27134  -2.25997   -1.20972    0.00347152  0.048721  -0.0979321
C  3.9646   -0.856924  -1.30167   -0.881276   -1.58713    0.113916 
C  2.7241   -0.283414  -1.13104    1.33971     0.302849   0.420766 
C -3.21801  -0.61706    0.224494   1.11841    -1.0334     0.330772 
C -4.35681   0.059712   0.547652   0.18682     0.196688   1.04298  
H -6.18153   1.00272    2.59349   -0.0985929   0.422654  -0.0540049
H -7.35602   2.16473    1.98649    0.0384734   0.0283383 -0.596117 
H -5.99941   2.71867    2.91487    0.169633    0.645842   0.854653 
H -6.47381   1.8741    -0.54041   -1.07862    -1.01068   -1.5051   
H -6.98214   3.42709    0.0768965  1.36485    -0.460104   0.451443 
H -5.37927   3.18965   -0.773237  -0.0131905   0.382571  -0.105854 
H -2.98385   3.13554    0.774792  -0.0301039  -0.46365    0.357632 
H -0.916279  1.88206    0.310686  -0.779377   -0.382113   0.511272 
H -0.968073 -1.87801   -0.170421   0.300098    0.716003  -0.254773 
H  0.683881  0.753574  -0.403735  -0.511145    0.486597   0.170334 
H  0.794276 -3.05061   -0.742791  -0.489261    0.0209412  0.148746 
H  2.9557   -4.08285   -1.00672    0.0874501  -0.971726   0.0826625
H  4.85097  -0.296654  -1.48244    0.357586    0.158339  -0.0586405
H  2.62826   0.774314  -1.02146    0.204444    0.573405  -0.329995 
H -3.21175  -1.69704    0.0855931 -0.349441    0.165334  -0.204818 
H -5.29579  -0.401553   0.773553  -0.277746   -0.503706  -0.452023 
36
Energy=-232.278894312 Properties=species:S:1:pos:R:3:forces:R:3
C -5.08331    3.35668    2.92208   1.01885    0.493398  -0.18664  
N -4.66216    2.96957    1.58589  -1.0085     0.918207   0.300102 
C -5.75668    3.00744    0.613256  0.132378   0.184324  -0.167073 
C -3.67613    2.07102    1.35967   1.76209   -1.41695   -0.863948 
C -2.56004    2.44317    0.589557 -0.558363   0.776855  -0.352876 
C -1.55342    1.56663    0.273315  0.108799  -0.0850922 -1.19943  
C -1.67261    0.219462   0.62125  -0.800186   0.938659  -0.431044 
C -0.714024  -0.73693    0.145151  1.11835   -1.16452    0.372545 
C  0.06384   -0.714537  -0.97089  -1.73037    1.11507    0.302824 
C  0.990383  -1.63218   -1.49855   0.0588763 -2.2457     1.61232  
C  1.08346   -2.91115   -0.914259  0.806118   0.0882676 -0.352175 
C  2.18942   -3.68175   -1.18864  -0.317023   0.382639  -0.384476 
C  3.11516   -3.25406   -2.11123   0.668432   1.30332   -1.03797  
N  4.30424   -4.03163   -2.30823   0.586416  -1.0988    -1.14504  
O  4.47063   -4.55048   -3.41759  -0.240128   0.813679   1.07696  
O  5.06805   -4.17933   -1.37494  -0.379435   0.164508  -0.0931696
C  2.97911   -2.02653   -2.82226  -0.676248  -1.58025    1.1096   
C  1.8734    -1.27412   -2.4934    0.829968   0.504994  -0.120815 
C -2.82878   -0.150985   1.34466   1.47989   -1.09989    0.294451 
C -3.80093    0.729902   1.71652   0.631639   0.645872   0.633111 
H -4.32022    4.04247    3.35749  -0.262277  -0.401454  -0.281204 
H -5.27872    2.60021    3.67266   0.0441809 -0.673475  -0.0877105
H -5.97681    3.92048    2.79024  -0.691633   0.526891   0.124443 
H -5.83876    4.05523    0.575677 -1.01208    1.64583   -0.80781  
H -5.63227    2.65573   -0.44902   0.470518  -0.162502   1.46859  
H -6.66319    2.61772    1.06228  -0.294814  -0.526504  -0.241814 
H -2.55708    3.44134    0.135928  0.116008  -0.265111   0.526267 
H -0.747138   1.86972   -0.425809 -0.469257  -0.113445   0.821982 
H -0.578626  -1.52603    0.910966  0.0716504  0.0251943 -0.802656 
H -0.0206771  0.0474182 -1.71992  -0.666187   1.01497    0.18661  
H  0.385038  -3.29911   -0.209434 -0.424791   0.165206   0.249164 
H  2.32615   -4.62471   -0.740297  0.123471  -0.84516    0.521205 
H  3.69758   -1.72861   -3.54839   0.264276   0.106214  -0.257957 
H  1.77412   -0.273728  -2.85304   0.0230104  0.394446  -0.554075 
H -2.8313    -1.18572    1.6838   -0.396371   0.072666  -0.140133 
H -4.57791    0.517335   2.42122  -0.387254  -0.602349  -0.0921531
36
Energy=-231.010327759 Properties=species:S:1:pos:R:3:forces:R:3
C  3.03255  -3.56395   -1.62968    0.303607  -0.931427   1.39776  
N  2.84472  -2.62329   -0.537102   1.78666   -0.30464   -0.281567 
C  3.60904  -2.95705    0.667001   0.21401    0.383938  -0.168017 
C  1.7084   -1.91033   -0.360172  -1.72391    1.63488    0.47486  
C  1.75874  -0.505298  -0.383893   0.929614  -0.231248   0.260274 
C  0.656879  0.278834  -0.154442  -0.772609   1.11623    0.936382 
C -0.547467 -0.313711   0.230985   0.0463038 -1.33482   -0.0647577
C -1.88421   0.206415   0.51894   -1.22382    2.42514   -0.195834 
C -2.48477   1.13313   -0.275824  -1.26069   -0.0731627 -2.30254  
C -3.85897   1.8047    -0.575089   2.17976   -0.161379   3.03671  
C -3.89245   3.1942    -0.807453  -0.0518495 -0.568228   0.225349 
C -4.89017   3.93651   -0.219408  -0.145056  -0.768947  -0.560155 
C -5.89768   3.30871    0.47475   -0.738826  -1.17777    0.711534 
N -6.87795   4.12205    1.13402   -0.0999942  0.769162   1.10865  
O -6.48915   5.04117    1.86315   -0.158735  -0.933874  -1.05517  
O -8.0487    3.83867    0.97495    0.168062  -0.101496  -0.0422458
C -5.96768   1.89194    0.611709   0.297731   1.64014   -1.14312  
C -4.93221   1.19182    0.0333327 -0.742866  -0.227595   0.944736 
C -0.566555 -1.72476    0.307409  -0.971668   0.44688   -0.140448 
C  0.509269 -2.51093    0.0178076  0.239103   0.181083  -1.00494  
H  3.64894  -4.40111   -1.22791   -0.33626    0.334263  -0.407405 
H  3.51159  -3.24418   -2.54731    0.174794   0.806523   0.105967 
H  2.08031  -3.96626   -1.88462   -0.88385   -0.485738  -0.474374 
H  4.55726  -2.75736    0.258339   2.08404   -0.0146031  0.323781 
H  3.5339   -2.35543    1.61569   -0.732607  -0.458513  -1.29752  
H  3.5466   -4.02196    0.860192  -0.266949  -0.262177   0.537681 
H  2.74056  -0.0267177 -0.479558  -0.452336  -0.239199  -0.31369  
H  0.761322  1.38039   -0.0744302 -0.136593  -0.787178  -0.368421 
H -2.32705  -0.070223   1.4961     0.189222  -0.0101    -0.804935 
H -2.10003   1.40678   -1.23804    1.9251    -0.258219  -0.222572 
H -3.14914   3.72749   -1.35352    0.609308  -0.0385559 -0.148759 
H -4.93068   4.98335   -0.325969   0.0928104  0.97025   -0.0620343
H -6.77038   1.42857    1.13438   -0.310532  -0.132601   0.235884 
H -4.81467   0.147395   0.221312  -0.230109  -0.524877   0.0802213
H -1.54916  -2.14809    0.509796   0.319857  -0.256232   0.185813 
H  0.468808 -3.57155   -0.119784  -0.320729  -0.425898   0.492893 
36
Energy=-231.001309403 Properties=species:S:1:pos:R:3:forces:R:3
C -5.69317   3.22806  -1.67733    0.512952  -0.028452     1.61992  
N -5.43875   1.79908  -1.60794   -3.49428    2.39885     -2.07845  
C -6.67589   1.09946  -1.26816    0.263511  -0.299054    -0.0700596
C -4.23387   1.24908  -1.33118    1.44982   -1.46515      0.142672 
C -3.62434   0.400933 -2.27263   -0.976653   7.68156e-05 -0.199488 
C -2.43273  -0.235127 -2.03367    1.10619   -1.7579       0.461331 
C -1.83855  -0.143323 -0.773255   0.0175672  1.08616      2.45528  
C -0.731651 -0.761268  0.0753212  0.98984   -0.645282    -2.76601  
C  0.41546  -0.206338  0.552094  -3.80206   -1.57541      1.24947  
C  1.41147  -1.09258   1.19733    0.359668   0.432694     0.251398 
C  1.72159  -1.62566   2.46441   -0.5315     0.828273    -0.91446  
C  3.02193  -1.99099   2.725     -0.251901  -0.347926    -0.863879 
C  3.96311  -1.94878   1.72327    0.460219   0.359842    -1.63558  
N  5.32807  -2.25595   2.03879    0.833941  -1.04103      0.802655 
O  5.56186  -3.3212    2.62031   -0.4964     1.16289     -0.598316 
O  6.18511  -1.44413   1.75126   -0.331068  -0.140663    -0.194331 
C  3.65018  -1.54439   0.393062  -0.125855  -0.564507     1.8316   
C  2.34435  -1.15868   0.185886   1.84473   -0.0540438   -0.194937 
C -2.49411   0.666258  0.181785   0.745149   0.486439    -0.0590367
C -3.64521   1.35158  -0.0724183  0.022827   0.814629    -0.746326 
H -6.03815   3.5555   -0.669386   0.0214736  0.25829     -0.276321 
H -6.42545   3.5961   -2.38593   -0.170525  -0.667607    -0.352913 
H -4.77312   3.72641  -1.87413    0.793302   0.498405    -0.211765 
H -6.3712    0.588897 -0.400699  -0.295837  -1.27177      1.51991  
H -7.61177   1.66394  -0.997779   1.31375   -0.0336547   -0.714574 
H -6.86012   0.362509 -2.04161   -0.530092  -0.100809    -0.22025  
H -4.18332   0.156786 -3.18373    0.406182   0.401655     0.236923 
H -2.04118  -0.979348 -2.75724   -0.136243   0.767306     0.339049 
H -0.827298 -1.86059  -0.0238132  0.407803   0.522555     0.518201 
H  0.534854  0.850318  0.686205   0.170159   0.202922    -0.225751 
H  1.0269   -1.69917   3.26882   -0.546533   0.225446     0.18837  
H  3.31161  -2.3512    3.67115    0.196643  -0.270443     0.90569  
H  4.39147  -1.54234  -0.370286   0.336111   0.00770654  -0.261971 
H  2.05802  -0.690577 -0.730015   0.158055  -0.153849    -0.672648 
H -1.94461   0.792365  1.11337   -0.589425   0.0620447    0.0394042
H -4.05168   2.11431   0.558848  -0.131512  -0.0986421    0.695201 
36
Energy=-230.395041438 Properties=species:S:1:pos:R:3:forces:R:3
C -4.99951    1.43012     -4.2847   -0.705627   -0.681038  -0.0499324
N -4.99846    1.1152      -2.86524  -2.32711    -0.169991  -1.9149   
C -5.89553    1.9859      -2.10915  -0.019321   -0.334509  -0.0737341
C -3.93217    0.551278    -2.25217   0.874752   -1.01371    1.63439  
C -4.08428   -0.675721    -1.58244  -0.763972    0.18314   -0.0297766
C -3.06103   -1.274       -0.892052  0.684508   -0.609031   1.66527  
C -1.84471   -0.605415    -0.738178  1.28858     3.60662    1.22054  
C -0.766825  -0.690716     0.348739  0.0684365  -3.14782   -0.0455729
C  0.203164   0.024912     0.979707 -0.7454      1.94825    0.821406 
C  1.21845    0.000761417  2.15016  -0.462593   -2.50533   -2.8634   
C  2.5537     0.332433     1.84529  -0.422261   -0.275469   0.207471 
C  3.56287   -0.411537     2.41127  -0.708584    0.49412    0.466682 
C  3.26694   -1.37358      3.34826  -0.836555   -1.00352    0.890366 
N  4.33868   -2.17687      3.86127   0.75693    -0.88521   -0.474406 
O  5.18051   -2.61407      3.06896  -0.903343    0.786519   0.67055  
O  4.3428    -2.42298      5.05108  -0.129996    0.0655027 -0.0753786
C  1.93529   -1.63961      3.78053   1.45164     1.34716   -0.476751 
C  0.955369  -0.892588     3.16522  -0.10282    -1.08658    0.427774 
C -1.72678    0.654064    -1.36832   0.807176   -0.379161  -0.469226 
C -2.71995    1.22329     -2.10921   0.00696018 -0.64919   -1.13755  
H -5.67267    0.707158    -4.80082   0.297728    0.251395   0.129054 
H -4.07616    1.44661     -4.85122   0.491668   -0.205382   0.506613 
H -5.4469     2.39279     -4.36652  -0.312365    0.898748  -0.451954 
H -5.31873    2.86481     -2.08014   0.318004    2.02175    0.603213 
H -6.89641    2.27142     -2.53849   0.979947   -1.02699    0.139084 
H -5.98473    1.61184     -1.09556  -0.292451   -0.180112   0.0311781
H -5.09012   -1.1078      -1.52129   0.506395    0.0125751 -0.329533 
H -3.25152   -2.18476     -0.287935  0.151559    0.489575  -0.618669 
H -0.81658   -1.79204      0.458687  0.762825    0.190577   1.15909  
H  0.26708    1.09301      0.91775  -0.796401    0.968256  -1.56482  
H  2.83871    1.08084      1.14262  -0.216395    0.284267  -0.517026 
H  4.57399   -0.231591     2.1786    0.900669    0.15266   -0.343008 
H  1.73439   -2.37364      4.5242   -0.0326125  -0.308772   0.261919 
H -0.0754183 -1.13295      3.30552  -0.44824    -0.185053   0.324154 
H -0.731345   1.09155     -1.30986  -0.405816    0.317949   0.0608234
H -2.59229    2.07182     -2.74888   0.284087    0.627805   0.216075 
36
Energy=-230.2723445 Properties=species:S:1:pos:R:3:forces:R:3
C -6.79526  -1.00478   -1.55274  -0.146471   -0.180582   -0.801743 
N -5.54088  -1.71952   -1.37989  -2.77668    -0.644797    0.198833 
C -5.73998  -2.96449   -0.63531   0.461288    0.171183   -0.27688  
C -4.35436  -1.07752   -1.27575   2.38136     0.384835    0.0906239
C -3.32709  -1.36268   -2.1926   -0.6147     -0.591116   -0.163303 
C -2.08228  -0.792296  -2.11048   1.8315     -0.207594    0.262615 
C -1.76195   0.0185639 -1.0196   -0.204055   -0.664313    3.90639  
C -0.410194  0.316247  -0.369199  1.52158     0.929603   -2.38512  
C  0.206399  0.545164   0.821822 -1.49198    -1.29643     0.751    
C  1.50484   0.866893   1.5239   -0.221748    1.81809    -3.28372  
C  1.66841   2.24175    1.78627   0.441247   -0.437525   -0.0711015
C  2.93039   2.78271    1.70255  -0.096251   -0.720544    0.578769 
C  4.0167    1.96685    1.48956   0.521249   -1.48444    -0.377744 
N  5.30335   2.58122    1.33366   1.18476     0.508652   -1.11441  
O  5.54514   3.18571    0.283085 -0.63131    -0.62829     1.26844  
O  6.11254   2.4369     2.22845  -0.295738   -0.0392152  -0.109746 
C  3.89987   0.552752   1.35692  -0.458249    1.95354     0.910918 
C  2.61552   0.0590725  1.4169    0.315889   -0.469946   -0.704314 
C -2.78763   0.248789  -0.075013  0.306952    0.988501   -0.137657 
C -4.04586  -0.26471   -0.186866 -0.518692    0.671111   -0.952121 
H -7.18497  -1.23201   -2.5719    0.174547    0.156886    0.345723 
H -6.8432    0.0716649 -1.43973   0.641973    0.227691    0.115888 
H -7.47216  -1.43442   -0.852162 -0.885197    0.00199149  0.523023 
H -5.03877  -3.54957   -1.15685   0.945081   -1.69296    -0.251835 
H -5.50758  -3.08318    0.459915 -0.374321    0.88896    -0.699991 
H -6.72965  -3.33404   -0.878702 -0.025197   -0.0986278   0.278357 
H -3.50067  -2.15484   -2.9305   -0.0557604   0.605763    0.0841651
H -1.26866  -1.12578   -2.7869   -0.64768     0.366132    0.311678 
H  0.120609  0.502193  -1.32375   1.16971     0.0337096   0.7868   
H -0.265943  0.352355   1.76442  -2.08623    -0.351761    0.213159 
H  0.864247  2.91437    1.976    -0.598526    0.0428594  -0.138592 
H  3.09642   3.81278    1.84489   0.0386809   0.985958    0.0433391
H  4.75857  -0.0595469  1.21567   0.301732   -0.230603   -0.0649427
H  2.41614  -0.959912   1.1681    0.140578   -0.59036    -0.0176744
H -2.52745   0.966885   0.701092 -0.246571   -0.403967    0.161175 
H -4.88478   0.0463421  0.400438 -0.00277223 -0.00240723  0.719998 
36
Energy=-231.270966244 Properties=species:S:1:pos:R:3:forces:R:3
C -5.99047  -2.62505   1.67617    0.082889  -1.19039    0.0184022 
N -4.57704  -2.94747   1.79017   -0.630201  -0.675112  -0.104167  
C -4.24094  -3.74413   2.97244   -0.0831263 -0.154685  -0.421008  
C -3.61264  -2.12646   1.31405    2.16213    1.02956   -0.904685  
C -2.70817  -2.60335   0.348786  -0.306766  -0.843453   0.467159  
C -1.67235  -1.84454  -0.133798   1.6618     0.315974  -0.134638  
C -1.41644  -0.588476  0.420214  -0.975051   0.342268   1.06305   
C -0.443775  0.479014  0.156955   1.08073   -0.700683  -1.91078   
C -0.218757  0.963523 -1.09434   -1.79442    1.74493    3.12116   
C  0.709624  2.1249   -1.26566   -0.139446  -0.393604  -0.703197  
C  0.677938  3.52309  -1.43864   -0.502983  -1.36012    0.050327  
C  1.70237   4.12433  -2.13239    0.354719  -0.706992   0.475922  
C  2.7892    3.38406  -2.5347     0.477122  -1.46497   -0.129116  
N  3.79631   4.03555  -3.32117    0.77649    0.236664  -1.56225   
O  3.58012   4.21492  -4.52478   -0.0726173 -0.21257    1.57384   
O  4.83696   4.33839  -2.77201   -0.33366   -0.0903708  0.00510847
C  2.91584   1.99252  -2.25452   -0.374498   1.9861     0.113605  
C  1.85342   1.42682  -1.5851     1.53309    0.207699  -1.10685   
C -2.29979  -0.147007  1.43119    0.421537   0.743675  -0.522937  
C -3.3688   -0.871689  1.86867   -0.625519  -0.0943608 -0.824424  
H -6.50621  -3.51516   1.24733    0.167059   0.353654   0.139687  
H -6.32525  -1.7705    1.10044    0.807524   0.181161  -0.224467  
H -6.34535  -2.50336   2.67258   -0.816024   0.255635   0.965539  
H -4.712    -4.62789   2.65138   -0.555013  -1.97743    0.464284  
H -3.18068  -4.02014   3.23184   -0.943812   1.06205   -0.728927  
H -4.78209  -3.37208   3.83499    0.224554   0.235071   0.547962  
H -2.77331  -3.65879   0.0590207 -0.220556   0.544825  -0.112669  
H -0.918337 -2.29428  -0.811981  -0.728297   0.40826    0.238508  
H  0.225181  0.753308  0.996447  -0.710476   0.0507227 -0.610611  
H -0.858885  0.74113  -1.92473   -0.0467819 -0.190155  -0.15198   
H -0.129237  4.14597  -1.12948   -0.593393  -0.025333   0.169241  
H  1.70008   5.15925  -2.32688   -0.15359    0.939751  -0.17407   
H  3.77776   1.44655  -2.55657    0.35106   -0.189118  -0.1567    
H  1.78655   0.366897 -1.47522    0.515834  -0.458124   0.13505   
H -2.12604   0.876107  1.76095   -0.138752  -0.256058   0.332224  
H -4.15497  -0.486023  2.48404    0.128446   0.345524   0.60241   
36
Energy=-231.628620107 Properties=species:S:1:pos:R:3:forces:R:3
C -6.61486   1.85267    0.771515  -0.204662   0.560086  -0.972371 
N -5.92783   1.01872   -0.201593  -1.49741    0.927505  -0.703092 
C -6.79646   0.0748654 -0.903816   0.248856   0.63547   -0.0646281
C -4.62027   0.694444  -0.0751868  2.17445   -0.553885  -0.658139 
C -3.7174    1.03682   -1.09734   -0.702992  -0.0640691 -0.614318 
C -2.39116   0.688428  -1.06083    0.894087  -0.693904  -0.769239 
C -1.91858  -0.13437   -0.0362357 -0.987848  -0.339647   0.585764 
C -0.574466 -0.600515   0.217759   1.11599    0.350757  -1.05604  
C  0.521689  0.0772882 -0.218305  -0.487332   0.574232   3.58088  
C  1.89618  -0.247296   0.33893   -0.711573   0.369541  -1.26952  
C  2.91797   0.348874   1.10467   -1.01052    0.011862  -0.695028 
C  4.22557   0.0307365  0.819674  -0.779369  -0.690642   0.139052 
C  4.51091  -0.942016  -0.109518  -0.179877  -1.02768   -1.31471  
N  5.88617  -1.17578   -0.443586   0.34816   -1.00258   -0.8271   
O  6.12973  -1.81314   -1.47413   -0.346127   0.68764    0.96449  
O  6.74298  -0.784413   0.32385   -0.122105   0.136793  -0.079949 
C  3.49529  -1.66195   -0.803154   0.806102   0.940675   1.30619  
C  2.20257  -1.28917   -0.508576   1.58949   -0.979044  -0.893235 
C -2.85199  -0.518753   0.95284    1.14217   -0.0398088  0.376939 
C -4.15647  -0.121699   0.954527   0.017977   1.07509    0.132879 
H -6.97996   2.76424    0.244331   0.139759  -0.278883   0.269228 
H -6.11062   2.19784    1.66616    0.730829  -0.321692  -0.187925 
H -7.47167   1.29878    1.07594   -0.970181  -0.172124   0.730915 
H -7.64381   0.163767  -0.287297  -1.78266   -0.626587   0.231352 
H -7.1364    0.300662  -1.95314    0.888653   0.0732544  0.77322  
H -6.42178  -0.938251  -0.811779   0.241665  -0.148074  -0.34435  
H -4.11949   1.50206   -2.0051     0.183409   0.107823   0.552256 
H -1.73772   0.882517  -1.93608   -0.438297   0.131905   0.752312 
H -0.466752 -1.57779    0.728467  -0.0202868  0.930872  -0.119738 
H  0.458185  1.03629   -0.692689  -0.175925   0.188995  -0.146872 
H  2.75117   1.09242    1.84926   -0.435093   0.423055   0.181282 
H  5.02515   0.48446    1.33318    0.689015   0.499235   0.450064 
H  3.74166  -2.42654   -1.50095    0.186702  -0.247823  -0.299365 
H  1.38779  -1.65693   -1.09242   -0.0457369 -0.682563  -0.247092 
H -2.41915  -1.07205    1.78483   -0.414006  -0.132531  -0.0942256
H -4.82635  -0.235286   1.78147   -0.0853056 -0.623251   0.330129 
36
Energy=-231.27287184 Properties=species:S:1:pos:R:3:forces:R:3
C -6.85079   0.673809   0.816142   0.636933   0.977987   -0.586765 
N -6.04082  -0.0642698 -0.138579  -2.651      1.00045    -0.731338 
C -6.75154  -1.22075   -0.679723   0.145557   0.250415   -0.0942188
C -4.68859  -0.0856236 -0.0957419  1.99418   -0.276034   -0.758941 
C -3.95105   0.334255  -1.21688   -0.811385  -0.314042   -0.491627 
C -2.58102   0.284135  -1.26274    1.33615   -0.608712   -0.682375 
C -1.87352  -0.307069  -0.213909  -0.748345  -0.317967    1.02141  
C -0.450065 -0.497019   0.0636355  2.28647    0.793445   -1.14063  
C  0.460381  0.496616  -0.123183   0.772333   2.16158     1.37583  
C  1.92646   0.909265   0.212515  -1.56946   -2.85186    -1.90489  
C  2.70017   1.53376   -0.786092  -0.218928  -0.375269    0.386727 
C  4.00551   1.13375   -0.954366  -0.431102   0.352602    0.820587 
C  4.56796   0.233135  -0.0805229  0.158976  -1.07849     1.13793  
N  5.90752  -0.214017  -0.330911   0.515156  -0.626557   -0.891877 
O  6.24806  -0.433723  -1.49853   -0.536861   0.514052    1.12597  
O  6.6331   -0.394184   0.626854  -0.14044    0.0242882   0.0229026
C  3.85225  -0.313806   1.0238     0.471554   1.57288    -1.11174  
C  2.54063   0.0912987  1.13521    0.645354  -1.0206      0.375447 
C -2.63356  -0.777728   0.880666   0.995785   0.256362    0.250605 
C -3.99078  -0.671713   0.958336  -0.251248   1.05797     0.0681661
H -6.69635   1.76611    0.657352   0.0243625 -0.525943    0.0800551
H -6.7307    0.499013   1.8786     0.431827  -0.446362    0.311886 
H -7.8625    0.457508   0.564666  -0.841425  -0.00349243 -0.0897608
H -7.05695  -1.6737     0.218926  -0.917378  -1.56462     0.992862 
H -7.68189  -1.06489   -1.29436    1.14855    0.468874    0.266062 
H -6.05318  -1.88956   -1.16987   -0.0252827  0.102075   -0.34721  
H -4.50325   0.605462  -2.12445    0.196727   0.193954    0.515468 
H -2.04396   0.521774  -2.20392   -0.374992   0.133803    0.792642 
H -0.1189   -1.53028    0.287647  -0.263044   0.777423    0.107291 
H  0.177162  1.51226   -0.315601  -1.73642    0.221066   -0.836572 
H  2.32014   2.25103   -1.47616   -0.541257   0.166929   -0.275579 
H  4.6094    1.53798   -1.71647    0.468374   0.336811   -0.785583 
H  4.31714  -0.991621   1.69957    0.220808  -0.286632    0.205667 
H  1.88487  -0.385798   1.82972   -0.0928745 -0.238976    0.519829 
H -2.03675  -1.13575    1.71812   -0.390294  -0.239533   -0.0348322
H -4.56476  -0.839719   1.84592    0.0926355 -0.587879    0.386604 
36
Energy=-231.763083118 Properties=species:S:1:pos:R:3:forces:R:3
C -7.12533  -0.0371829  0.280189  -0.135857     0.603108   0.810987  
N -6.00118   0.671796  -0.309147  -3.0973      -0.384596  -0.905421  
C -6.27245   0.991596  -1.71179    0.542124     0.163713   0.343741  
C -4.72436   0.460501   0.0856923  2.36074      0.25278    0.240566  
C -3.9578    1.53758    0.564747  -0.791867     0.412004  -0.276229  
C -2.64125   1.40596    0.926648   1.36776      0.480713  -0.26412   
C -1.98191   0.193386   0.714386   0.145905    -0.587845  -3.29913   
C -0.4945    0.032473   0.539531  -0.110255     0.610839   2.29084   
C  0.478661 -0.266879  -0.362948  -3.26106      0.125554   0.772196  
C  1.83516  -0.488544  -0.0896948  0.948651     0.34278    1.79298   
C  2.44483  -0.215134   1.15103    0.346526     0.0189238 -0.602554  
C  3.81851  -0.210901   1.2232    -0.471958    -0.610714  -0.281235  
C  4.56663  -0.588727   0.132957   0.285005    -0.533607  -1.69361   
N  5.99615  -0.498895   0.206432   0.982361    -0.307164   0.988035  
O  6.55652  -0.978865   1.198     -0.795289     0.507481  -0.936053  
O  6.58612   0.0715229 -0.689563  -0.263978    -0.236369  -0.0424153 
C  3.97637  -1.0037    -1.09598   -0.000101136  0.612849   1.83282   
C  2.60018  -0.963053  -1.1324     0.909341     0.386793  -0.8197    
C -2.75104  -0.863569   0.177203   0.973865    -0.487549   0.743679  
C -4.0765   -0.755152  -0.124014  -0.560937     0.109382   1.21785   
H -7.59156   0.619864   1.05032    0.23859     -0.285289  -0.217059  
H -6.98575  -1.00473    0.747262   0.605278    -0.233852   0.0328729 
H -7.83412  -0.156008  -0.50535   -0.756818    -0.33863   -0.329855  
H -5.66412   1.84647   -1.78345    0.762279     1.4547    -0.998096  
H -5.99003   0.322207  -2.57189   -0.306843    -0.149593   1.09945   
H -7.30632   1.31172   -1.77408   -0.0356769   -0.120545  -0.279231  
H -4.40412   2.53874    0.539525   0.0521096   -0.487801   0.344539  
H -2.04307   2.30076    1.19545   -0.509822    -0.662244  -0.00511982
H -0.238818  0.232345   1.59885    1.16616     -0.183098  -0.480387  
H  0.272273 -0.440406  -1.40028   -0.746202     0.0218163 -0.322264  
H  1.91229   0.0631842  2.03082   -0.479646     0.167329   0.142622  
H  4.32033   0.0324419  2.11642    0.437719     0.292076   0.832999  
H  4.57686  -1.3136    -1.91793    0.248645    -0.096657  -0.294267  
H  2.07977  -1.09971   -2.05462   -0.0047069   -0.462685  -0.518161  
H -2.22646  -1.81635    0.125107  -0.215717     0.0866879 -0.42139   
H -4.72016  -1.5812    -0.34496    0.170966    -0.481292  -0.499864  
36
Energy=-233.599365795 Properties=species:S:1:pos:R:3:forces:R:3
C  5.63017   1.38884    3.37435   -0.76269    0.114057   0.717496  
N  5.09804   0.0833113  3.02158    1.29763    0.343679   0.678775  
C  5.38574  -0.940982   3.96593    0.427733  -0.78777    0.280118  
C  4.02423  -0.0225516  2.18163   -0.672021  -0.359024  -1.03509   
C  2.91293   0.842196   2.25971    0.717718  -0.299782   0.245337  
C  1.89411   0.790069   1.35154    0.0412637 -0.427814  -0.142781  
C  1.8904   -0.17352    0.337297  -0.0804546 -0.404575   0.0198158 
C  0.829808 -0.328509  -0.627568  -0.0722944 -0.154644  -0.393988  
C -0.260056  0.45246   -0.813499   0.381813   0.236806   0.556933  
C -1.27159   0.283978  -1.83426   -0.0521408  0.172131   0.379406  
C -1.21051  -0.688931  -2.83705   -0.115514  -0.43692   -0.290531  
C -2.2203   -0.833492  -3.76399   -0.261395   0.260722   0.373558  
C -3.36069  -0.031845  -3.69521    0.474901   0.215646   0.0987018 
N -4.3711   -0.153263  -4.69154    0.284409  -0.751759  -0.128746  
O -4.15251  -0.95384   -5.59196   -0.224331   0.31425    0.106872  
O -5.38218   0.503056  -4.58425   -0.194355   0.238684   0.00909822
C -3.44103   0.937642  -2.70451   -0.329371   0.352887   0.185657  
C -2.41087   1.10902   -1.80787    0.0565952  0.121101  -0.0365471 
C  2.97466  -1.07765    0.284465  -0.0549799  0.412777  -0.150652  
C  4.04578  -0.997237   1.13914   -0.734241   1.26018    0.666323  
H  6.44022   1.64569    2.71308    0.515424   0.0336257 -0.194205  
H  5.97564   1.49262    4.44541   -0.500876  -0.342445  -1.10526   
H  4.81326   2.07409    3.17994    0.192762   0.646829   0.230247  
H  5.0249   -1.89211    3.59071    0.169922  -0.254875  -0.163751  
H  6.46253  -1.0106     4.21878   -0.414397   0.0407313 -0.426048  
H  4.86462  -0.785005   4.90936   -0.217976   0.228018   0.370699  
H  2.85809   1.53823    3.08566   -0.0103241  0.0694777 -0.0847003 
H  1.07795   1.46404    1.47763   -0.40532    0.272184  -0.0813952 
H  0.97598  -1.18882   -1.27911   -0.0483557  0.176125   0.0286184 
H -0.382782  1.27419   -0.0868022 -0.20098   -0.334918  -0.661582  
H -0.385858 -1.38258   -2.89978    0.100518   0.135191   0.0607572 
H -2.22427  -1.57567   -4.52916    0.328537  -0.376813  -0.308663  
H -4.33884   1.54264   -2.647      0.143476   0.0291678 -0.0346181 
H -2.46097   1.9188    -1.08865   -0.0568798 -0.206255   0.0117452 
H  3.02969  -1.79769   -0.516745  -0.162443  -0.0673703 -0.0872601 
H  4.91532  -1.56905    0.929315   0.438639  -0.469306   0.305659  
36
Energy=-232.808081332 Properties=species:S:1:pos:R:3:forces:R:3
C  0.148746    4.72133    -3.30941   -0.177154   0.483214   0.223695  
N  0.309196    4.50425    -1.88075    0.605777   0.774497  -1.36403   
C -0.344476    5.44158    -1.03347   -0.192306   0.631746   0.488822  
C  0.613459    3.24824    -1.43391    0.869981  -1.21558    0.881712  
C  0.00260035  2.08943    -1.95628    0.179936   1.21815    0.0781175 
C  0.387848    0.836469   -1.57268    0.448237  -0.233211   0.7798    
C  1.37144     0.660428   -0.593516  -1.17666    1.34984    0.87017   
C  1.70011    -0.613881    0.0147178  0.659745  -1.94967    0.0969673 
C  1.14204    -1.36585     0.99216   -0.688297   1.93082    1.01373   
C  1.58769    -2.60574     1.63059    0.533496  -0.349207  -1.67345   
C  1.30272    -3.14953     2.88715   -0.444145   0.399391  -0.00643134
C  1.70843    -4.421       3.2315     0.133817  -0.266823  -0.64841   
C  2.38249    -5.22061     2.30732    0.08662    0.753526   0.0908864 
N  2.84731    -6.50775     2.70186   -0.756745  -0.525852   0.262367  
O  2.1894     -7.0868      3.55703    0.402146   0.214908  -0.193379  
O  3.82572    -6.96718     2.15766    0.13104    0.0485305 -0.10388   
C  2.67164    -4.69929     1.05334    0.433966  -0.24634   -0.347103  
C  2.30417    -3.41323     0.728386   0.346431  -0.413028   0.209403  
C  1.95092     1.81773    -0.0271807  0.138126  -0.566699  -0.42119   
C  1.63415     3.08477    -0.449661  -1.05209   -0.642311  -1.31113   
H -0.231866    3.83672    -3.79111    0.0610391 -0.272627  -0.383193  
H  1.06947     5.07856    -3.85889   -0.677233  -0.364466   0.826187  
H -0.62467     5.47958    -3.34928   -0.0341506  0.260362  -0.716266  
H  0.162521    5.47482    -0.0756079  0.228371   0.233471   0.177881  
H -0.407177    6.45785    -1.47111    0.403355  -0.570426   0.212996  
H -1.3686      5.14682    -0.809302  -0.508397  -0.177558  -0.0256237 
H -0.816573    2.20744    -2.65248    0.099128  -0.0772491 -0.0653654 
H -0.125593    0.00439165 -1.99728   -0.0977012 -0.559035  -0.108343  
H  2.57794    -0.995896   -0.504403   0.240849  -0.310834   0.246625  
H  0.291011   -0.900743    1.51924    0.22284   -0.162015  -0.276167  
H  0.726134   -2.60489     3.6193     0.0193361  0.245765  -0.0583492 
H  1.49269    -4.88147     4.16838   -0.1698     0.106645   0.563994  
H  3.17847    -5.3343      0.33551    0.0341352  0.100275   0.0659631 
H  2.60323    -3.00035    -0.228495  -0.236024  -0.260025   0.124938  
H  2.74969     1.71715     0.690648  -0.0228597 -0.207154   0.172715  
H  2.23823     3.8985     -0.133423  -0.0448171  0.618965   0.315342  
36
Energy=-233.02716731 Properties=species:S:1:pos:R:3:forces:R:3
C  2.78296  -5.57978   0.151474   0.612306   -0.0856024  0.277221  
N  2.89908  -4.43876   1.04478   -0.752802   -1.56787   -0.175422  
C  3.96752  -4.50257   1.98187    0.521066   -0.13427    0.667955  
C  2.36558  -3.23717   0.668795  -0.933177    1.35952    0.209577  
C  2.4894   -2.72973  -0.641181   0.190564   -0.834309   0.844355  
C  1.86676  -1.57779  -1.02957   -0.471206    0.693696   0.45193   
C  1.12578  -0.82306  -0.11386    1.40932    -0.0484375  1.63959   
C  0.606513  0.513079 -0.34721   -0.996791    0.779309  -1.13306   
C  0.991246  1.76645  -0.0105613  0.489924   -1.59781    0.412606  
C  0.329965  2.99423  -0.396392   0.0414171   0.253523   0.215126  
C -0.821116  3.04742  -1.18889   -0.325004   -0.0285566 -0.0890419 
C -1.42851   4.24525  -1.49883    0.173926    0.360483   0.546202  
C -0.928079  5.44303  -0.986238   0.00406501 -0.792966   0.0182533 
N -1.55763   6.6685   -1.34836    0.642954    0.7316    -0.231832  
O -0.793637  7.57898  -1.64299   -0.348938   -0.175879   0.240267  
O -2.76493   6.74455  -1.38257   -0.0441162  -0.242573  -0.00137892
C  0.2122    5.41012  -0.194703   0.194263    0.481945   0.0370734 
C  0.841946  4.21653   0.0760667  0.111542   -0.187259  -0.106435  
C  1.04088  -1.29761   1.21409   -0.170318   -0.0206199 -0.448396  
C  1.59473  -2.4898    1.60927    0.476012   -0.381221  -1.63277   
H  2.29753  -5.30133  -0.768452  -0.367449    0.0199816 -0.161066  
H  2.26507  -6.48469   0.587584   0.447691    1.05144   -0.108238  
H  3.81545  -5.8174   -0.0770068  0.200065   -0.78907   -0.440227  
H  3.6525   -4.04911   2.91503   -0.0603039  -0.112803   0.40837   
H  4.33491  -5.53297   2.15951   -0.574218    0.500336  -0.0633427 
H  4.83274  -3.92644   1.65718    0.355515    0.191287  -0.300716  
H  3.1259   -3.25543  -1.33988   -0.123338   -0.0369312 -0.0395123 
H  2.01401  -1.24395  -2.03114   -0.0779664   0.339818  -0.46299   
H -0.291744  0.384015 -0.949276  -0.114722    0.489315  -0.259394  
H  1.87543   1.8293    0.647209  -0.430116    0.265267  -0.461949  
H -1.29321   2.14961  -1.55793    0.171922   -0.0726075 -0.0181785 
H -2.3186    4.32872  -2.07944   -0.382468   -0.288869  -0.37567   
H  0.582511  6.34319   0.214755   0.0624176  -0.110909  -0.0854618 
H  1.77115   4.2202    0.634723  -0.222437   -0.0219112  0.07481   
H  0.433266 -0.76864   1.93132    0.00675476  0.257198  -0.0341175 
H  1.33296  -2.88938   2.55737    0.283646   -0.244249   0.585863  
36
Energy=-232.796246937 Properties=species:S:1:pos:R:3:forces:R:3
C  6.84457  -0.268536   1.15459    0.193807  -0.678822   0.20772   
N  5.98622  -0.939984   0.192824   1.47447    0.960233  -0.0963587 
C  6.56415  -2.08634   -0.420179   0.262926  -0.800939  -0.481368  
C  4.62894  -0.793083   0.270393  -1.46882    0.387857  -0.42049   
C  3.93247  -0.82169    1.49635    0.965571  -0.124041  -0.679234  
C  2.59138  -0.573393   1.56919   -1.0263    -0.0916289 -0.665463  
C  1.84476  -0.338597   0.4096     0.79284    0.221343  -1.70598   
C  0.417158 -0.145972   0.2119    -1.84767    0.383863   1.13013   
C -0.27783   0.836733  -0.407427   2.29289   -0.154291  -0.237083  
C -1.70478   1.08647   -0.52841   -0.977698  -0.579764   0.696205  
C -2.54252   0.372565  -1.3912     0.0595966 -0.269077  -0.00363241
C -3.91243   0.51941   -1.35145   -0.150707   0.492782   0.461903  
C -4.50435   1.36079   -0.408277   0.748097  -0.193465  -0.735317  
N -5.9197    1.52066   -0.431424  -0.42077    0.410753   1.13774   
O -6.45642   1.63896    0.662833   0.0626187 -0.0230954 -0.431062  
O -6.49887   1.58001   -1.49235    0.189164  -0.24484   -0.101299  
C -3.68912   2.07555    0.45912   -0.412789   0.262549   0.293566  
C -2.31942   1.96035    0.386967   0.341437   0.0236802 -0.273522  
C  2.52627  -0.360651  -0.827711   0.303435   0.447139   0.387335  
C  3.88493  -0.533295  -0.91966    0.253677  -0.1444     1.65296   
H  6.44059   0.693355   1.42106   -0.130915   0.384299  -0.100227  
H  7.91967  -0.144484   0.82896   -1.30871   -0.269045   0.0214363 
H  6.79332  -0.904163   2.03098    0.698091   0.0625495  0.818801  
H  6.66415  -1.90616   -1.48469    0.415313  -0.0537612 -0.444429  
H  7.5415   -2.37643    0.0144603 -0.497771   0.445162  -0.209711  
H  5.92415  -2.96317   -0.333454  -0.240495  -0.170973   0.187186  
H  4.47743  -1.08343    2.39311   -0.0176537  0.18713    0.00455229
H  2.12543  -0.624668   2.52654   -0.425623   0.116301   0.422255  
H -0.130338 -0.903158   0.771298  -0.423441   0.0950613 -0.055675  
H  0.334976  1.60537   -0.909477  -0.200266  -0.191898   0.240346  
H -2.14749  -0.343346  -2.09586    0.247524   0.0468206  0.0294126 
H -4.58749  -0.0215989 -1.97429   -0.0422092 -0.328068  -0.519237  
H -4.15843   2.71183    1.20094    0.0962307  0.0177444 -0.101443  
H -1.6992    2.58144    1.02345   -0.0671895 -0.2286     0.0332475 
H  1.99089  -0.130212  -1.73528   -0.188995  -0.0733429  0.010345  
H  4.36596  -0.343599  -1.84687    0.450338  -0.325216  -0.473612  
36
Energy=-232.697381099 Properties=species:S:1:pos:R:3:forces:R:3
C  0.728538   4.88817   -2.93327    0.122117    0.161037    0.306561  
N -0.0931645  4.40127   -1.83682    1.2917      0.672232   -0.684109  
C -1.35956    5.03172   -1.68625   -0.830422    0.308489    0.0994215 
C  0.118957   3.13089   -1.37752    0.22782    -1.33842     1.10753   
C  0.360413   2.04304   -2.24189   -0.372776    1.18648     0.25335   
C  0.670286   0.800434  -1.76714   -0.0268106  -0.629997    1.01333   
C  0.700156   0.548821  -0.391272  -0.0808998   1.59038     0.575517  
C  0.968669  -0.68644    0.316909   0.660754   -2.13761    -0.0565537 
C  2.1603    -1.21752    0.677808   1.11773     0.937026   -1.59598   
C  2.52395   -2.55433    1.1518    -1.62109     0.186423    1.02911   
C  3.75261   -3.22223    1.16572    0.162547    0.601818   -0.122548  
C  3.91039   -4.42843    1.81378   -0.710984   -0.255448    0.327996  
C  2.84638   -4.99583    2.51648   -0.0361389   0.757287   -0.532539  
N  3.0097    -6.26187    3.14819    0.419077   -0.892341   -0.204776  
O  3.31624   -7.18948    2.40992   -0.0990234   0.480906    0.374117  
O  2.86708   -6.35381    4.34641   -0.22023     0.13193    -0.0209645 
C  1.61945   -4.34583    2.5169    -0.353145   -0.297974    0.35925   
C  1.45345   -3.16382    1.83145    0.0608327  -0.544246   -0.00745046
C  0.407418   1.62133    0.480453   0.369104   -0.102381   -0.351759  
C  0.167184   2.89533    0.0294063  0.185041   -0.412535   -1.66994   
H  0.407742   4.44975   -3.86295    0.0925579  -0.23043    -0.743676  
H  1.84553    4.75533   -2.8239    -1.31304    -0.0597578   0.262278  
H  0.481327   5.94307   -2.96124    0.479989    0.319616   -0.258118  
H -1.41081    5.49449   -0.707036  -0.115394    0.497531    0.256161  
H -1.58022    5.77714   -2.47614    0.35172    -0.351997    0.472497  
H -2.17915    4.31507   -1.71145   -0.129572   -0.305681   -0.134331  
H  0.260061   2.19881   -3.30742    0.167324    0.00257012  0.0466257 
H  0.82746    0.0200336 -2.47604    0.218296   -0.529923   -0.181569  
H  0.0632201 -1.26837    0.482824   0.0199432  -0.0404637   0.0180203 
H  3.04507   -0.604834   0.432447  -0.349346   -0.15251     0.0648127 
H  4.62884   -2.80008    0.697611  -0.073487    0.179535   -0.136958  
H  4.83353   -4.95868    1.86829    0.558318   -0.0123733  -0.282957  
H  0.804133  -4.78418    3.08127    0.00364874  0.0467503  -0.115133  
H  0.469778  -2.71036    1.78365    0.2635     -0.0953741   0.245536  
H  0.474602   1.47491    1.54697   -0.0298058  -0.205066    0.0764096 
H  0.150965   3.69403    0.72862   -0.409854    0.534504    0.210842  
36
Energy=-233.142859922 Properties=species:S:1:pos:R:3:forces:R:3
C  0.741342   5.30967   2.06239    0.298083   0.158239   -0.0765301
N  1.88407    4.41533   2.15563   -0.755813   1.46403    -0.735539 
C  2.83727    4.72778   3.16438    0.606439   0.137065    0.535202 
C  1.75543    3.13903   1.68201    0.402164  -1.41947    -0.841633 
C  0.597659   2.36346   1.89864    0.706942   0.952038    0.215799 
C  0.441416   1.12906   1.33531    0.560708  -0.583011   -0.52575  
C  1.46181    0.561715  0.564513   0.528468   0.973724    0.0962835
C  1.46887   -0.729242 -0.0860883 -0.675298  -1.54151    -0.570021 
C  0.610605  -1.19158  -1.02519   -0.0677138  1.46901     0.50208  
C  0.591257  -2.48366  -1.67994    0.0391197 -0.583856    0.216446 
C  1.75723   -3.16157  -2.04982    0.264497  -0.159599    0.15993  
C  1.71477   -4.4337   -2.57867   -0.580089  -0.283885    0.239697 
C  0.495922  -5.09925  -2.71766    0.464675   0.617185    0.293561 
N  0.480181  -6.40091  -3.29619   -0.782589  -0.114718   -0.618282 
O -0.447055  -6.61694  -4.06628    0.254937  -0.11884     0.350087 
O  1.36254   -7.18939  -3.04267    0.155225   0.151583    0.100594 
C -0.672379  -4.44365  -2.35281   -0.397606  -0.229678   -0.214799 
C -0.630061  -3.1566   -1.86673    0.0656304  0.380926   -0.160507 
C  2.64633    1.31081   0.386649  -0.415953  -0.0675794  -0.0648771
C  2.79679    2.583     0.879723  -1.58203   -0.0571698   0.653334 
H -0.0957521  4.91042   2.60947   -0.682366  -0.032572    0.133428 
H  0.407067   5.58717   1.01906    0.627196  -0.562926    0.93072  
H  1.09031    6.19153   2.58705   -0.423943   0.481981   -0.235728 
H  3.83221    4.49849   2.79948    0.374331   0.1833     -0.100759 
H  2.78599    5.78075   3.50628    0.0877704 -0.547197   -0.499192 
H  2.70705    4.11543   4.05546   -0.198318  -0.229972    0.384918 
H -0.166205   2.75047   2.55924   -0.0399485 -0.00312523 -0.142635 
H -0.453017   0.5911    1.55176   -0.399665  -0.421301   -0.0913077
H  2.23919   -1.39799   0.295216   0.0721371  0.0209427  -0.258318 
H -0.181966  -0.486351 -1.32995    0.238985  -0.467002    0.133666 
H  2.73349   -2.72513  -1.90303   -0.0811569  0.249051   -0.0131933
H  2.57948   -4.99403  -2.85187    0.595692   0.0187273  -0.125174 
H -1.61253   -4.97543  -2.44626    0.0554061  0.132176   -0.0429143
H -1.55799   -2.63667  -1.6566     0.136872  -0.122977    0.158226 
H  3.43044    0.925886 -0.246135   0.0130929 -0.218894   -0.0241172
H  3.61878    3.1685    0.550186   0.534122   0.375296    0.237305 
36
Energy=-233.148816712 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75474   0.606973   1.24289    0.047054     0.340606   0.729403 
N  5.7324   -0.166612   1.92773    1.17794     -0.567531  -0.315491 
C  5.99849  -0.417807   3.30259   -0.0961479   -0.355177   0.717706 
C  4.45151  -0.17927    1.44923   -1.27342     -0.480761  -0.571964 
C  3.80665   0.983512   0.97916    0.780539    -0.41618    0.386005 
C  2.56533   0.939428   0.411141  -0.253372    -0.438206   0.18545  
C  1.85965  -0.265837   0.330156  -0.000468277 -0.0642016  0.333548 
C  0.523924 -0.381717  -0.2012    -1.09993     -0.182225  -0.437202 
C -0.265012  0.585391  -0.725192   0.784439     1.78741    0.319146 
C -1.6245    0.604606  -1.26356    0.122921    -1.78555    0.265235 
C -2.08977   1.30623   -2.3803     0.349043     0.189043  -0.0348585
C -3.33729   1.06568   -2.91475   -0.387406    -0.499252   0.442909 
C -4.15672   0.0736856 -2.37407    0.802754     0.252632   0.360166 
N -5.45946  -0.138318  -2.90935   -0.757305     0.556996  -0.29273  
O -6.21806   0.821608  -2.85909    0.388672    -0.449892  -0.0810463
O -5.7383   -1.21154   -3.39409    0.088758    -0.12964    0.199766 
C -3.71073  -0.635853  -1.26705   -0.409172    -0.369228   0.0822985
C -2.48278  -0.362225  -0.708624  -0.196286     0.0614896 -0.0113429
C  2.47763  -1.42636    0.847038  -0.0547685    0.241827  -0.480045 
C  3.75332  -1.42052    1.35379    0.0699419    1.61884   -0.317277 
H  6.59413   0.594797   0.178238  -0.0538181   -0.218942  -0.340044 
H  7.81782   0.293134   1.46347   -1.33097      0.0548711 -0.0119988
H  6.58663   1.61913    1.59217    0.713592     0.769884  -0.0811168
H  6.77614  -1.16951    3.37913    0.510041    -0.0278373  0.200732 
H  6.27898   0.4861     3.87926    0.056398    -0.158731  -0.346593 
H  5.13385  -0.842458   3.81054   -0.237869     0.0449323 -0.181103 
H  4.30194   1.93615    1.10894    0.0553825   -0.0438688 -0.154315 
H  2.13059   1.85801    0.0894642 -0.29123      0.326347  -0.252902 
H  0.15236  -1.40509   -0.175495  -0.0726948    0.095092  -0.141028 
H  0.142924  1.60962   -0.671136   0.0659403   -0.397463  -0.293518 
H -1.47488   2.03724   -2.88294    0.187896     0.0221636  0.135429 
H -3.72096   1.5607    -3.77735    0.112571     0.50011   -0.356789 
H -4.34583  -1.41751   -0.86572    0.0654862    0.10439    0.0717496
H -2.18449  -0.876221   0.198215   0.00850467  -0.0113333 -0.244143 
H  1.98392  -2.38059    0.751662  -0.208908    -0.0227064 -0.0100423
H  4.2364   -2.34703    1.54169    0.33588     -0.347913   0.526007 
36
Energy=-232.844431389 Properties=species:S:1:pos:R:3:forces:R:3
C  2.32436  -2.93867   -4.80946   0.631397   0.0203268   -0.160545   
N  3.15489  -2.55344   -3.68019  -0.582088  -0.77343     -0.711445   
C  4.54174  -2.41371   -3.96515   0.788335   0.0203636    0.183838   
C  2.58582  -1.89549   -2.62518  -0.506387   0.348511     1.58844    
C  1.64338  -0.860491  -2.79682   0.721533  -0.778144    -0.434787   
C  1.0082   -0.281003  -1.73559   0.415226   0.0597671    0.683206   
C  1.31897  -0.658238  -0.424745  1.05192    0.33957     -0.760126   
C  0.79398   0.0198812  0.739176 -1.15168    0.47141      1.24375    
C  0.713503  1.33103    1.06581   1.98675   -0.000922574 -1.01498    
C  0.253634  1.95977    2.30369  -1.32464   -0.828221    -0.0470124  
C  0.800482  2.98302    3.08458   0.280061   0.0842074   -0.609944   
C  0.124713  3.50349    4.16729  -0.728567  -0.378845     0.0322638  
C -1.15476   3.0462     4.4862    1.03051   -0.426897    -0.449491   
N -1.79785   3.56959    5.64448  -1.3672     0.389979     0.0892133  
O -2.81126   4.22673    5.44292   0.469622  -0.290039     0.151851   
O -1.35448   3.30624    6.73929   0.263766   0.0786621   -0.193505   
C -1.71575   2.03289    3.72048  -0.59456    0.0259225    0.32723    
C -1.01972   1.48457    2.66717   0.0472354  0.0150309    0.4099     
C  2.30074  -1.65767   -0.242689 -0.807571   0.0646458    0.126427   
C  2.89781  -2.30685   -1.2945   -0.971665   0.899011    -1.15417    
H  1.32063  -2.56618   -4.69456  -0.356498  -0.123922     0.164873   
H  2.28834  -4.04688   -5.02818   0.261154   1.01138      0.469616   
H  2.78092  -2.41139   -5.63906  -0.224956  -0.216983    -0.866381   
H  5.02485  -3.37691   -3.84475   0.359469  -0.373038    -0.350412   
H  4.75309  -2.00034   -4.9715   -0.247061  -0.263794     0.252199   
H  5.03696  -1.75054   -3.2574   -0.202057   0.151947     0.178307   
H  1.45161  -0.49838   -3.79771  -0.116449  -0.0944764    0.00248863 
H  0.31715   0.505446  -1.93612  -0.427293   0.367397     0.132468   
H  0.358225 -0.71629    1.4131    0.125822   0.178378     0.426642   
H  1.22276   2.02327    0.373096 -0.228521  -0.227801     0.266032   
H  1.75657   3.42391    2.84659   0.112896  -0.158899    -0.149712   
H  0.494563  4.29808    4.77405   0.55784    0.289204     0.116498   
H -2.71759   1.69744    3.96377   0.110066  -0.0734593   -0.0242622  
H -1.44492   0.645521   2.12798  -0.0177001  0.280252    -0.000340555
H  2.52488  -2.00975    0.751905 -0.0113341  0.165581     0.198145   
H  3.47406  -3.17733   -1.1014    0.652627  -0.252671    -0.116271   
36
Energy=-233.074080676 Properties=species:S:1:pos:R:3:forces:R:3
C  5.70778  -3.40108  -1.11123  -0.0221503   0.66188     0.233431 
N  4.33803  -3.63153  -0.681915  0.840022   -0.136599   -0.431746 
C  4.07417  -4.91191  -0.120553 -0.470938   -0.896722    0.0158225
C  3.55967  -2.56143  -0.337195 -1.2412      0.937028    0.0120509
C  4.05893  -1.46717   0.399159 -0.0115939  -0.921658   -0.443513 
C  3.29895  -0.360303  0.649662 -1.01994     0.28363     0.184089 
C  1.96558  -0.299965  0.230491 -1.44145    -1.13402    -0.953819 
C  0.925162  0.687788  0.478053  0.653982    1.4423      1.00485  
C -0.116704  1.13291  -0.262668  0.634941   -1.29713    -0.44923  
C -1.04801   2.19527   0.054093  0.100506    0.276294    0.0549769
C -1.38602   2.54197   1.36612   0.121882    0.228655    0.331643 
C -2.21074   3.61195   1.63956  -0.161962    0.311386   -0.5568   
C -2.69747   4.41      0.603182  0.375973   -0.664489   -0.126851 
N -3.58314   5.48689   0.893683 -0.59507     0.0190718   0.63901  
O -4.5423    5.21302   1.60395   0.437903    0.152325   -0.242763 
O -3.34066   6.59022   0.459621  0.0462812  -0.0141449  -0.275452 
C -2.37011   4.08348  -0.706043 -0.0792582   0.37973    -0.277686 
C -1.58266   2.98781  -0.97808  -0.0141689  -0.411497   -0.0151058
C  1.44227  -1.41463  -0.461994  0.607935   -0.00889265 -0.455984 
C  2.20746  -2.50579  -0.79075   1.29746     0.65514     0.666115 
H  6.28266  -4.29744  -0.951573  0.335061   -0.146557    0.155996 
H  6.24602  -2.52434  -0.643349 -0.68156    -0.899147   -0.415731 
H  5.61581  -3.25209  -2.18083   0.472462    0.338853   -0.38275  
H  4.26519  -4.89569   0.946636 -0.233712   -0.133683    0.61238  
H  3.04785  -5.27833  -0.322225  0.378725    0.443354    0.181549 
H  4.74777  -5.66645  -0.524164  0.00377726  0.0504596  -0.270369 
H  5.06031  -1.53093   0.802684 -0.0206324   0.116884   -0.099707 
H  3.73454   0.424779  1.22426   0.0719141   0.563458    0.224433 
H  1.15426   1.19057   1.41653  -0.314772    0.380375    0.0341857
H -0.263314  0.620183 -1.22911  -0.0144564   0.547049    0.337308 
H -0.985943  2.00396   2.21206   0.0437534  -0.198247   -0.125334 
H -2.47448   3.92395   2.62416  -0.0295888  -0.191136    0.587311 
H -2.7369    4.72022  -1.50318   0.00944279 -0.151333    0.0143853
H -1.39906   2.70766  -2.00926   0.10715     0.113767    0.135276 
H  0.434981 -1.37869  -0.846033 -0.0697574   0.031651    0.154952 
H  1.82064  -3.21731  -1.47719  -0.116967   -0.728033   -0.0569186
36
Energy=-233.424129507 Properties=species:S:1:pos:R:3:forces:R:3
C  4.80242   3.17025   -3.11187   0.67606     0.0525463   0.289919  
N  5.10984   2.13944   -2.13396  -0.227894    0.0223695  -0.978202  
C  6.39073   2.22003   -1.51977   0.8064     -0.596713    0.190593  
C  4.08627   1.49584   -1.49532  -0.909462   -1.24732     0.387284  
C  2.9487    2.17481   -1.01178   0.814041    0.00506774 -0.379161  
C  1.88898   1.50767   -0.466441  0.170045   -0.441196    0.151796  
C  1.92279   0.117477  -0.313341  0.28248    -0.18857     0.160509  
C  0.869747 -0.655912   0.297248 -0.23149    -0.349093    0.194216  
C -0.351757 -0.239304   0.705478  0.914501    0.461574   -0.0280094 
C -1.36397  -1.08161    1.30748  -0.399278    0.377058   -0.169334  
C -1.13005  -2.30617    1.9412    0.170449   -0.218396    0.175447  
C -2.15751  -3.03964    2.49452  -0.511134    0.370024   -0.0813829 
C -3.46429  -2.55001    2.47353   0.507459    0.284609   -0.386296  
N -4.52475  -3.33592    3.00855   0.0719396  -0.816614    0.0243191 
O -4.51978  -4.5215     2.70219   0.00932688  0.44464     0.191259  
O -5.33973  -2.81646    3.7369   -0.136258    0.2424     -0.0983197 
C -3.71579  -1.33434    1.85166  -0.447036    0.230347    0.144551  
C -2.69418  -0.625826   1.26099   0.0429108  -0.00545394 -0.0133549 
C  3.08147  -0.564466  -0.747237 -0.412403    0.133007   -0.185761  
C  4.12662   0.0749342 -1.36616  -0.837082    1.39042     0.201529  
H  3.74001   3.33113   -3.18139  -0.312138   -0.170867   -0.187265  
H  5.22185   2.99563   -4.1467   -0.254511   -0.12815     1.13142   
H  5.2448    4.05919   -2.67736   0.11775     0.790736   -0.504289  
H  6.68367   3.25929   -1.42093   0.0777098   0.375404    0.372638  
H  6.4519    1.70803   -0.538755 -0.372583    0.354787   -0.499806  
H  7.15454   1.76189   -2.14639   0.237619   -0.204919   -0.242795  
H  2.94009   3.25575   -1.04571  -0.059077   -0.0201287  -0.114753  
H  1.06696   2.08409   -0.108265 -0.45695     0.135377    0.156963  
H  1.13018  -1.70731    0.410171 -0.175372    0.0951187  -0.0693124 
H -0.535257  0.845614   0.617914 -0.375153   -0.778235   -0.00609405
H -0.132252 -2.70368    2.04843   0.0797747   0.127014   -0.122566  
H -2.02029  -3.96487    3.00584   0.393405   -0.457409    0.086664  
H -4.73059  -0.952819   1.85709   0.0904666  -0.0278783  -0.111925  
H -2.92281   0.284209   0.717774  0.0582809  -0.0593401   0.190909  
H  3.11787  -1.64112   -0.69335  -0.110637   -0.105382    0.138594  
H  4.87412  -0.506795  -1.84566   0.70784    -0.0768369  -0.00998725
36
Energy=-233.693712053 Properties=species:S:1:pos:R:3:forces:R:3
C -4.50393   -0.0354639 -0.701554   0.408594   0.42108      0.188143   
N -3.55502    1.0704    -0.739518  -1.75713   -0.333674     0.262504   
C -4.06494    2.37793   -1.05363    0.178639  -0.254596    -0.443035   
C -2.21635    0.83674   -0.633508   0.655766   0.103578     0.128716   
C -1.67098    0.259587   0.515226   0.37585   -0.258757     0.230666   
C -0.319125   0.0121284  0.648132  -0.24074    0.0956348   -0.0390318  
C  0.590637   0.343553  -0.364818  -0.649393   0.19287      0.0643116  
C  2.00687    0.166666  -0.278025   0.600758  -0.42715     -0.000756357
C  2.68297   -0.459825   0.71654   -0.179087  -0.0555531    0.105669   
C  4.1061    -0.711002   0.793932   0.0112485  0.239502    -0.055622   
C  5.04765   -0.103625  -0.0534465 -0.570457   0.174368    -0.144383   
C  6.37711   -0.379712   0.0383637  0.461054  -0.0838174   -0.0762574  
C  6.83809   -1.30241    0.962292  -0.40968   -0.137363     0.506294   
N  8.21064   -1.6192     1.05694    0.46036    0.0409247   -0.363528   
O  8.98928   -1.07731    0.286415  -0.187155  -0.0476023    0.153188   
O  8.53985   -2.43466    1.89379    0.235259  -0.171218     0.206234   
C  5.94354   -1.90531    1.84913   -0.0298579 -0.259821    -0.0779485  
C  4.60448   -1.59093    1.76868    0.207943  -0.0331705   -0.170245   
C  0.0227886  0.939339  -1.50011    0.400147   0.143917    -0.438578   
C -1.31673    1.21158   -1.62957    0.217881   5.94245e-05 -0.454388   
H -4.66778   -0.353592  -1.72448   -0.379993  -0.174868    -0.374195   
H -5.46753    0.204311  -0.227953   0.445776   0.168575    -0.0986457  
H -4.04021   -0.859531  -0.184597   0.0378953 -0.309029     0.295688   
H -3.23039    2.89241   -1.48105    0.316237   0.715266    -0.522293   
H -4.91302    2.38161   -1.76732    0.420723  -0.165759     0.471724   
H -4.30701    2.91051   -0.139104  -0.484913   0.0870649    0.221289   
H -2.31232    0.0601918  1.35508   -0.200987  -0.210407     0.0465344  
H  0.0368597 -0.417291   1.56646    0.0377612 -0.0378395    0.164873   
H  2.5448     0.518877  -1.1556     0.0353507 -0.00472442   0.201988   
H  2.12153   -0.867223   1.56118    0.131691   0.137244    -0.278704   
H  4.7397     0.609544  -0.796008  -0.211962   0.0967991   -0.0785258  
H  7.09817    0.0832678 -0.60354    0.169812   0.201573    -0.245287   
H  6.32983   -2.65941    2.53565   -0.215506   0.358065    -0.0835039  
H  3.91818   -2.05446    2.44407   -0.264244  -0.188703     0.260926   
H  0.661898   1.18092   -2.34541    0.0357872  0.0289359    0.17716    
H -1.65606    1.65912   -2.56098   -0.0634253 -0.0514056    0.25902    
36
Energy=-232.984296258 Properties=species:S:1:pos:R:3:forces:R:3
C  5.08216   -0.252304    4.13878  -0.632471     0.342448    0.557758  
N  3.69419   -0.697858    4.18848   1.51166      0.571962    0.220909  
C  3.24443   -1.48848     5.30264   0.311923    -0.323152   -0.317006  
C  2.8995    -0.491382    3.10051  -0.918895     0.00290682 -0.546782  
C  2.59557    0.798602    2.66041  -0.12754      0.100059   -0.137067  
C  1.79365    1.0354      1.56164  -0.187066    -0.198427   -0.467461  
C  1.22256   -0.0144511   0.830042  1.11854     -0.569363    0.743133  
C  0.415165  -0.00720748 -0.366008 -0.784764     1.24418    -1.40747   
C  0.728408   0.534505   -1.569     1.41273     -0.332364   -0.0360288 
C -0.0035152  0.581552   -2.82811  -1.34988     -0.242322    0.591768  
C  0.482405   0.608924   -4.14591   0.763525    -0.057593    1.07584   
C -0.350729   0.740181   -5.21399  -0.526971    -0.042528   -0.47343   
C -1.71495    0.882736   -5.02405  -0.093521    -0.266216    0.815427  
N -2.59618    1.04422    -6.11518  -0.183979     0.0254442  -0.973838  
O -2.39257    0.390701   -7.12765   0.108659     0.185033    0.367875  
O -3.50068    1.84471    -5.99364  -0.196587    -0.0209581   0.13884   
C -2.24738    0.826413   -3.73426  -0.210702     0.364005   -0.142413  
C -1.39632    0.658266   -2.66383  -0.239516     0.100683   -0.60109   
C  1.52578   -1.29963     1.30192  -0.306237    -0.385385   -0.102727  
C  2.30163   -1.54276     2.40833   0.0340367   -0.346768   -0.159084  
H  5.14328    0.591917    4.81553   0.507633     0.564172    0.115705  
H  5.47024    0.0348584   3.15023  -0.588965    -0.244336    0.298054  
H  5.69328   -1.03621     4.5552    0.41676     -0.3736     -0.0278424 
H  2.91228   -2.39961     4.85168  -0.282963    -1.18908     0.240621  
H  4.03021   -1.70658     6.05336  -0.451341     0.377762   -0.585877  
H  2.36533   -1.0437      5.75866   0.0307131    0.333785    0.355927  
H  2.94067    1.64112     3.23269   0.25456      0.103853    0.00598313
H  1.58435    2.05311     1.28795  -0.0859886    0.204064   -0.130917  
H -0.570554  -0.440759   -0.211281  0.10881     -0.171319   -0.208385  
H  1.74306    0.906621   -1.73216  -0.0218938   -0.0249025   0.456869  
H  1.53404    0.515302   -4.34624   0.289686     0.0230061   0.164564  
H  0.0153448  0.758485   -6.21996   0.238572    -0.0183237  -0.276751  
H -3.31946    0.985169   -3.61327   0.324877    -0.201201    0.0510983 
H -1.80191    0.618917   -1.67592  -0.159185     0.0328861   0.290311  
H  1.15541   -2.16365     0.75635  -0.0842684    0.169523    0.0334925 
H  2.49089   -2.57937     2.67775   5.73847e-05  0.262068    0.0699953 
36
Energy=-232.286574436 Properties=species:S:1:pos:R:3:forces:R:3
C -4.51625    1.26724   -0.999111     0.332519   -0.447105   0.373195  
N -3.68061    0.61366    0.000589322 -1.71573     0.244845  -0.592073  
C -4.27358    0.302836   1.27342      0.231287    0.43961   -0.0485178 
C -2.34628    0.445874  -0.221366     0.766412   -0.318634   0.0348786 
C -1.88133   -0.326903  -1.28756      0.306181    0.100482  -0.171626  
C -0.535666  -0.512703  -1.53471      0.935551   -0.022649   0.0603865 
C  0.446719   0.0560065 -0.713085     0.0843576   0.734814   3.23264   
C  1.90066   -0.124537  -0.484678     0.758541   -1.09621   -2.43978   
C  2.85021    0.0206708  0.472417    -2.31201     0.618774   0.328005  
C  4.28604   -0.199543   0.472283     1.0098     -0.703607  -1.08615   
C  5.25201    0.818542   0.410034    -1.28011     0.0289723  0.250665  
C  6.57781    0.540953   0.27845      0.859277   -0.422094  -0.0761589 
C  7.01102   -0.769836   0.170407    -1.19232    -0.279959   0.133034  
N  8.38016   -1.0711     0.00314006   1.45174    -0.355346  -0.568694  
O  8.85698   -1.04233   -1.12178     -0.437579    0.122399   0.545067  
O  9.00701   -1.36804    0.999406    -0.10543     0.035566  -0.00743908
C  6.09094   -1.81638    0.262145     0.579549    0.03177   -0.144064  
C  4.75532   -1.52272    0.430239    -0.00621544  0.399561  -0.185886  
C -0.0437359  0.811255   0.361787    -0.684994    0.528496   0.492729  
C -1.37993    0.979964   0.628848     0.157289    0.565629   0.242542  
H -4.71959    2.26863   -0.638145    -0.379506    0.392679   0.0464955 
H -5.46323    0.749754  -1.21301      0.316337   -0.0217018  0.204249  
H -3.94451    1.36843   -1.90699      0.102832   -0.0827146 -0.373614  
H -3.45307    0.320367   1.9592       0.300737    0.0682161  0.886693  
H -5.05353    1.01774    1.60385      0.38918    -0.371281  -0.374481  
H -4.63967   -0.719206   1.27252     -0.524994   -0.186632  -0.0369308 
H -2.59124   -0.85238   -1.90103     -0.137971    0.102578  -0.225705  
H -0.246128  -1.13485   -2.36148      0.117507   -0.217438  -0.184598  
H  2.18037   -0.495584  -1.46836      1.31047    -0.215274  -0.0585077 
H  2.5457     0.330881   1.47524     -0.267957    0.190458  -0.120091  
H  4.96629    1.85239    0.476085    -0.272532    0.162268  -0.045871  
H  7.31737    1.31384    0.233631     0.109572    0.373942  -0.0153115 
H  6.45643   -2.83528    0.130019    -0.260867    0.258127   0.216729  
H  4.04958   -2.32243    0.496665    -0.28144    -0.278368  -0.0282016 
H  0.660585   1.32067    1.01431     -0.117625   -0.20035   -0.109798  
H -1.65323    1.60185    1.47828     -0.141849   -0.179819  -0.153814  
36
Energy=-232.543626656 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92717  -0.0236628  1.61194   -0.418786   0.298639   -0.374215   
N  5.9005    0.895454   1.13638    1.0899     0.55921    -0.360289   
C  6.15711   2.31181    1.14912    0.151568  -0.262957    0.678832   
C  4.6594    0.440854   0.803441  -0.741194  -0.382889   -0.523514   
C  4.4771   -0.465307  -0.243348  -0.33598   -0.310799    0.0536827  
C  3.23134  -0.941462  -0.600814  -0.804005  -0.174384   -0.0628921  
C  2.06896  -0.526319   0.0625913 -0.73623    2.9105      1.07913    
C  0.618654 -0.575465  -0.229951   0.431598  -2.30247    -1.50392    
C -0.500333  0.188765  -0.179158   1.82566    0.176515    0.00594137 
C -1.81988  -0.179751  -0.649809  -0.459045  -0.48399     0.246471   
C -2.09193  -1.07908   -1.69416    0.920273   0.154778    0.417802   
C -3.36588  -1.38554   -2.06194   -0.784145   0.0641353  -0.282587   
C -4.44087  -0.786622  -1.42697    0.472609   0.466951    0.873569   
N -5.77136  -1.0626    -1.81035   -1.05289   -0.593828   -0.140584   
O -6.53208  -1.52773   -0.974521   0.400924   0.391167   -0.162227   
O -6.07959  -0.847517  -2.96464    0.0797159 -0.0187916  -0.105165   
C -4.22007   0.0870869 -0.360163  -0.293813  -0.0053555  -0.195629   
C -2.9261    0.362173   0.0250107  0.0191669  0.0671672  -0.425495   
C  2.27457   0.398042   1.09679    0.375134   0.51099     0.615764   
C  3.50702   0.895292   1.44177   -0.160263   0.00905759  0.616676   
H  6.58498  -0.436166   2.55384    0.123338  -0.137669    0.493008   
H  7.92294   0.425403   1.74266   -0.592809   0.0643651  -0.205221   
H  6.98628  -0.840778   0.911795   0.312221  -0.404584   -0.279488   
H  6.70976   2.42824    2.05735    0.755804   0.830554    0.591381   
H  6.7517    2.69693    0.296626  -0.396579  -0.339518    0.18075    
H  5.23844   2.87411    1.2849    -0.0919141  0.0397228  -0.407079   
H  5.32506  -0.754459  -0.83816    0.163588  -0.20343     0.0385556  
H  3.15971  -1.62289   -1.42845   -0.075282  -0.122898   -0.269672   
H  0.56523  -1.58126   -0.641128  -1.19485   -0.2528     -0.379336   
H -0.419713  1.2198     0.174519  -0.0364932 -0.309229    0.144133   
H -1.29273  -1.56062   -2.22731    0.295534   0.037071    0.000173604
H -3.57743  -2.07266   -2.8553     0.0704417 -0.226739   -0.294681   
H -5.08401   0.576121   0.091101   0.364129  -0.221406    0.0688018  
H -2.75545   1.03363    0.838671   0.0578925  0.266712    0.300935   
H  1.42349   0.729315   1.68609    0.084083  -0.0145234  -0.227764   
H  3.55763   1.59462    2.27325    0.180687  -0.0792746  -0.20585    
36
Energy=-233.333906124 Properties=species:S:1:pos:R:3:forces:R:3
C  3.62798  -4.6986   -2.2732    -0.0906443   0.680193    0.102256  
N  4.19396  -3.5456   -1.58316    0.568843   -1.49267    -0.391175  
C  5.60681  -3.54581  -1.31237   -0.312755   -0.0797478   0.186814  
C  3.38087  -2.60338  -1.02732   -0.409457    0.667003    0.474228  
C  2.53034  -1.8252   -1.81545   -0.309005    0.155044   -0.0738398 
C  1.69689  -0.864568 -1.27789    0.243956   -0.0724459   0.0394208 
C  1.6693   -0.60407   0.098687   0.805815   -0.367861   -0.719315  
C  0.907137  0.447964  0.698723  -1.55471     0.692457    0.321199  
C  0.200274  1.41942   0.0699301  0.606371   -0.550579   -0.982768  
C -0.704592  2.45238   0.546885  -0.300401    0.0904377   1.37062   
C -0.488865  3.83639   0.43991    0.490319   -0.736177   -0.595687  
C -1.31533   4.73837   1.03617   -0.411213    0.399787    0.260197  
C -2.38733   4.30745   1.79948   -0.201677   -0.94308    -0.00876518
N -3.2363    5.22449   2.4565    -0.581457    0.259103    0.189265  
O -4.2411    4.80003   3.00772    0.358032    0.0825273  -0.11064   
O -2.93156   6.39863   2.40971    0.016539    0.27519     0.0941417 
C -2.66162   2.94228   1.90557   -0.0733497   0.0805236   0.201408  
C -1.83727   2.04078   1.26828    0.119119    0.274217    0.207598  
C  2.54537  -1.38378   0.867353  -0.205097    0.221869    0.622899  
C  3.39514  -2.32321   0.337694  -0.0381654  -0.153512    0.414349  
H  2.56648  -4.71892  -2.05583   -0.195336   -0.20937     0.101215  
H  4.07775  -5.6704   -2.02097    0.0257867   0.52143     0.178186  
H  3.73082  -4.51409  -3.32997    0.110283   -0.306132   -0.73056   
H  5.87191  -2.50993  -1.28942    0.528186    0.706837    0.337902  
H  5.91461  -4.0325   -0.365269  -0.122111   -0.00651206 -0.410901  
H  6.1254   -3.96744  -2.16788    0.0782379  -0.367297    0.0608039 
H  2.57014  -1.92699  -2.88525   -0.116453   -0.237805   -0.174569  
H  1.08108  -0.287891 -1.94323   -0.107703    0.0940562  -0.118806  
H  0.831526  0.340772  1.7787     0.0607076   0.382689   -0.0156479 
H  0.233486  1.47407  -1.02118    0.427213   -0.115913    0.0795953 
H  0.336601  4.22178  -0.130108   0.283324   -0.126255   -0.11217   
H -1.15608   5.79397   0.954574   0.150468    0.319756   -0.0725622 
H -3.48601   2.632     2.54846    0.198868    0.00661188 -0.36079   
H -2.04361   0.99557   1.3518    -0.0240122  -0.398713    0.0471801 
H  2.54462  -1.26904   1.94818    0.00216164  0.163295   -0.111926  
H  4.02075  -2.88718   1.02583   -0.020679    0.091046   -0.299151  
36
Energy=-232.541092339 Properties=species:S:1:pos:R:3:forces:R:3
C -2.34059   0.688291   -4.67081   0.687282  -0.323861  -0.372764  
N -1.15864  -0.0852083  -4.30834  -0.608114   0.846322  -0.811712  
C -0.638565 -1.06823    -5.22076  -0.399524   0.115209   0.34316   
C -0.680028  0.00479185 -3.03528   0.540857  -0.0652234  0.996318  
C -0.210843  1.21589    -2.52223  -0.157054   0.0584055  0.202868  
C  0.278738  1.33437    -1.23665   0.220337  -0.304482   0.462904  
C  0.347077  0.23299    -0.373021  1.0642    -1.24724   -2.07761   
C  1.11631   0.0943586   0.861058  0.534837   1.43518    1.93002   
C  2.40229  -0.152294    1.21344  -0.440454  -0.194312  -2.00751   
C  3.12364  -0.0671323   2.47377  -0.838124   0.358237   1.31484   
C  3.91422  -1.07842     3.04452  -0.438657   0.124843  -1.2282    
C  4.43397  -0.960419    4.29674   0.220467   0.237084   0.861252  
C  4.16736   0.162314    5.06218  -0.488809   0.658675  -0.943981  
N  4.66865   0.296445    6.37521   0.894046   0.10071    1.19197   
O  5.57307   1.09447     6.57221  -0.572388  -0.236612  -0.272379  
O  4.18897  -0.412865    7.23571  -0.0308589 -0.0367164 -0.101345  
C  3.41547   1.20877     4.52387   0.203538  -0.0533808  0.437655  
C  2.92413   1.09168     3.24197  -0.0436723 -0.360645   0.169152  
C -0.111278 -0.975775   -0.916247 -0.0286904 -0.33357    0.373369  
C -0.576033 -1.10697    -2.20154  -0.478872  -0.255981   0.118953  
H -2.28573   0.818388   -5.74529  -0.139945   0.345924  -0.29102   
H -2.4403    1.66893    -4.18223   0.356088  -0.524537  -0.0261339 
H -3.21477   0.0912964  -4.46885  -0.690431  -0.139511   0.226487  
H  0.393929 -1.15607    -4.95603   0.746576  -0.479775   0.122217  
H -1.12247  -2.06453    -5.17811   0.0104835  0.401918  -0.118207  
H -0.654891 -0.656209   -6.22503  -0.301724  -0.141024  -0.240845  
H -0.164855  2.0745     -3.16807  -0.215859   0.186137  -0.0680389 
H  0.641471  2.29192    -0.911103  0.166241   0.183433   0.111044  
H  0.406743  0.429828    1.6144    0.340948  -0.202934   0.91868   
H  3.11986  -0.424515    0.435239 -0.382213  -0.161706  -0.298448  
H  4.13948  -1.9752      2.4969   -0.12017   -0.154124  -0.251868  
H  5.03939  -1.72753     4.73414   0.163988  -0.347942   0.00628251
H  3.18595   2.06004     5.16563   0.128561  -0.12913   -0.386754  
H  2.34527   1.88999     2.83009  -0.249068   0.252962  -0.151009  
H -0.13145  -1.86294    -0.288633  0.238605   0.120516  -0.017951  
H -0.925959 -2.08722    -2.5172    0.107571   0.267157  -0.1214    
36
Energy=-232.402787986 Properties=species:S:1:pos:R:3:forces:R:3
C  6.51469   0.470693   2.38775  -0.253764    -0.905354    0.167972  
N  5.77077  -0.587145   1.71315   0.224699     0.769466   -0.459222  
C  6.44706  -1.71906    1.13534   0.401363     0.366114   -0.040109  
C  4.4492   -0.39688    1.43913  -1.01803      0.0173852  -0.177985  
C  3.51226  -0.243857   2.46327  -0.325761     0.145577   -0.0696981 
C  2.16832  -0.0497404  2.21317  -0.910946    -0.0761649  -0.372094  
C  1.66316  -0.0107271  0.906702  0.973339    -0.0476575  -2.87669   
C  0.357783  0.0286292  0.208191 -1.6176       0.180906    2.21312   
C -0.146347  0.431573  -0.98439   1.71171      0.179506   -0.501239  
C -1.49722   0.522796  -1.51838  -0.812736    -0.725853    1.14356   
C -2.01677   1.55542   -2.31665   1.23613     -0.218214    0.19656   
C -3.33684   1.6139    -2.64241  -0.756891    -0.00861767  0.00267496
C -4.21889   0.66015   -2.16299   0.544517    -0.768371    0.384252  
N -5.59824   0.716525  -2.45893  -0.8675      -0.110444   -0.530739  
O -6.14266  -0.290399  -2.88713   0.314774     0.220168    0.364801  
O -6.16391   1.77844   -2.29765  -0.00225194   0.184114   -0.0251276 
C -3.74246  -0.404376  -1.39488  -0.301904    -0.00115664 -0.0486499 
C -2.39796  -0.470877  -1.10115  -0.407079     0.288244    0.0160195 
C  2.61911  -0.185968  -0.104108  0.947153     0.0509128  -0.364036  
C  3.95303  -0.40449    0.136932  0.101845     0.140867   -0.530487  
H  6.26364   0.390247   3.43891   0.0220284    0.395818    0.472164  
H  6.33441   1.49878    2.04012  -0.19645     -0.484611   -0.168674  
H  7.5618    0.23384    2.29374   0.406471     0.107856   -0.0889138 
H  6.59337  -2.36301    1.97663   0.221658    -1.16891     0.412851  
H  5.91602  -2.26733    0.331596  0.167479     0.700775    0.5361    
H  7.4388   -1.40784    0.822     0.176515    -0.0803347  -0.535227  
H  3.83272  -0.346489   3.48464   0.0863862    0.213752    0.151417  
H  1.49826   0.0421298  3.04806  -0.221102     0.0340429   0.208797  
H -0.317985 -0.30182    0.994123 -1.02348      0.175114   -0.271145  
H  0.54592   0.697792  -1.7872    0.267832     0.407795    0.365624  
H -1.37634   2.32715   -2.7028    0.30124      0.114155    0.0461719 
H -3.73616   2.39753   -3.25296   0.000590007  0.321189   -0.188486  
H -4.46693  -1.11508   -0.995828  0.349401     0.0638363  -0.216259  
H -2.03251  -1.28279   -0.510164  0.135496    -0.258277    0.231464  
H  2.30705  -0.121137  -1.14323   0.0855897   -0.145487    0.266014  
H  4.61344  -0.508837  -0.72094   0.0392718   -0.0781399   0.285226  
36
Energy=-233.19282172 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79898  -1.10446      0.98487   -0.496662    0.0224069  0.710603 
N  5.56867  -1.81544      1.31396    1.49224    -0.149214  -0.170128 
C  5.66027  -3.09209      1.96994   -0.030759    0.0596915 -0.571982 
C  4.38385  -1.35996      0.817375  -0.928739    0.185559  -0.216197 
C  3.88022  -0.108843     1.17958   -0.117346    0.298031  -0.12754  
C  2.68331   0.376214     0.691178  -0.0204888  -0.226225   0.171212 
C  1.89296  -0.373028    -0.190614   0.474615   -0.453847   1.23564  
C  0.565031 -0.000179711 -0.58843   -0.730629    0.940081  -0.924157 
C -0.336512  0.791308     0.0436501  0.587748    1.08992    1.14798  
C -1.57066   1.42876     -0.396995  -0.00364707 -1.13797   -1.19767  
C -2.40281   2.31839      0.302685   1.1366     -0.408045   0.439004 
C -3.59203   2.73894     -0.208222  -0.646619    0.0394728 -0.290114 
C -4.03193   2.26986     -1.43458    0.692197   -0.42787   -0.46793  
N -5.27669   2.66458     -1.97134   -0.595618    0.53145   -0.458557 
O -5.32499   2.99407     -3.14724    0.150347   -0.339424   0.327172 
O -6.23077   2.68262     -1.22095   -0.114837    0.0507426  0.184267 
C -3.22275   1.4115      -2.18201   -0.164718   -0.0240791 -0.150486 
C -2.00529   1.02069     -1.66875   -0.717816    0.228409  -0.141481 
C  2.40914  -1.63328     -0.524677  -0.412754   -0.151038  -0.604411 
C  3.58584  -2.13298     -0.0238061 -0.0414051  -0.188142  -0.443489 
H  6.7626   -0.16894      1.53068    0.275751    0.539353  -0.105568 
H  6.98301  -0.905825    -0.0814253 -0.366504   -0.236853   0.226482 
H  7.61498  -1.6775       1.3937     0.342369   -0.190456  -0.0313725
H  4.65081  -3.44229      2.01673   -0.587101   -0.615622   0.0319422
H  6.29267  -3.83982      1.45072   -0.155555    0.385818   0.239799 
H  5.97333  -2.94631      2.99918    0.450891   -0.0734975  0.179772 
H  4.4056    0.473103     1.91562    0.24822     0.172351  -0.0443211
H  2.34453   1.33955      1.02535   -0.112035    0.181388   0.033918 
H  0.379912 -0.314566    -1.61334   -0.330323   -0.168292   0.11817  
H -0.107158  1.15404      1.04885    0.343872   -0.351602  -0.0144909
H -2.11326   2.70135      1.26411    0.22612    -0.0454595  0.235761 
H -4.22768   3.41917      0.320511  -0.116903    0.213295   0.277122 
H -3.61495   1.02505     -3.1233     0.286727    0.190343   0.205922 
H -1.38671   0.360738    -2.23782    0.0668093  -0.20242   -0.192395 
H  1.8728   -2.25098     -1.24032   -0.119701    0.0753971  0.159828 
H  3.90529  -3.1157      -0.363203   0.0356552   0.186347   0.227689 
36
Energy=-232.651964518 Properties=species:S:1:pos:R:3:forces:R:3
C  2.19197  -3.10203   -4.73743   0.289152    0.087347   0.581488 
N  2.96917  -2.93502   -3.51558   0.380127   -0.686161  -1.60698  
C  4.01154  -3.88757   -3.24157  -0.469269    0.067845   0.149106 
C  2.60046  -2.01258   -2.5823   -0.153401    0.678089   0.688828 
C  2.57055  -0.649459  -2.88417   0.00217981  0.111399   0.179687 
C  2.20083   0.305234  -1.95774  -0.186904    0.324873   0.858857 
C  1.847    -0.0422724 -0.647156 -0.622928   -2.0972    -0.241791 
C  1.3966    0.666219   0.549241 -0.796595    2.38101    0.487129 
C  0.156737  0.904806   1.04379   0.653131   -1.12881   -1.72989  
C -0.316897  1.77093    2.10832   0.612626    0.664007   1.43856  
C -0.79369   3.07771    1.9122    0.289831   -0.908297  -0.822224 
C -1.10653   3.89055    2.95794  -0.331473    0.339326   0.832614 
C -0.9312    3.45415    4.26036   0.146575   -1.10742   -0.348783 
N -1.2241    4.28686    5.3622   -0.566435    1.05636    0.77995  
O -2.37381   4.67581    5.50546   0.497225   -0.243183  -0.262678 
O -0.307317  4.59113    6.09746   0.0108089  -0.218442   0.0237595
C -0.492986  2.15082    4.50429   0.108877    0.459267   0.32119  
C -0.212818  1.32628    3.43657   0.0485687   0.302996  -0.276693 
C  1.90311  -1.41403   -0.361785 -0.0527845  -0.28729    0.132594 
C  2.29378  -2.36685   -1.26991  -0.122879   -0.444721   0.0918785
H  1.45202  -3.87011   -4.54513  -0.30541    -0.469667  -0.260586 
H  2.78517  -3.37096   -5.62404   0.0435883   0.109071   0.465612 
H  1.65574  -2.18591   -4.92337  -0.107794    0.341587  -0.198067 
H  4.59714  -3.42891   -2.47309   0.50225    -0.046372   0.73053  
H  3.66582  -4.88522   -2.90426   0.0723679   0.293456  -0.286311 
H  4.66093  -3.95927   -4.10861  -0.0535047  -0.342493  -0.271673 
H  2.91026  -0.320278  -3.84992  -0.145342    0.0150775 -0.235923 
H  2.21751   1.33893   -2.25041  -0.0503739   0.271264  -0.0260394
H  2.25854   1.15434    0.999069 -0.204041    0.351389   0.342918 
H -0.692342  0.357721   0.626213  0.217616    0.0650123 -0.433478 
H -0.934831  3.46859    0.921173  0.130366   -0.0839361 -0.28956  
H -1.47299   4.886      2.81266  -0.111678    0.300439  -0.201471 
H -0.323167  1.8507     5.53884  -0.14332    -0.0914237 -0.374386 
H  0.126373  0.329935   3.62166   0.156892   -0.361052   0.0549088
H  1.5974   -1.76192    0.621512  0.117947    0.138713  -0.0694398
H  2.28363  -3.40659   -0.950817  0.144004    0.157937  -0.223645 
36
Energy=-232.502143628 Properties=species:S:1:pos:R:3:forces:R:3
C  5.86447  -1.8142     2.97016    0.224645    0.0645122 -0.707248  
N  5.66638  -1.20268    1.66151    1.18052    -1.13357    1.33509   
C  6.79784  -0.638419   0.975917  -0.197394    0.329942   0.220215  
C  4.40058  -1.06002    1.17647   -0.736378    0.13077   -0.7093    
C  3.58973  -2.17031    0.931722  -0.256044    0.057934  -0.0694927 
C  2.30443  -2.05363    0.440975  -0.803611    0.364458  -0.517876  
C  1.7429   -0.804621   0.143954   0.735284    2.56104    0.709768  
C  0.51452  -0.243487  -0.45687   -1.50286    -1.88282   -0.349042  
C -0.306155  0.81411   -0.240674   2.50738    -0.383566  -0.00571891
C -1.53766   1.15131   -0.935119  -1.16726    -0.579798  -0.521522  
C -1.70619   1.88596   -2.1206     1.10642    -0.329701   0.620677  
C -2.93819   2.11967   -2.64945   -0.771337    0.0643927 -0.218926  
C -4.07469   1.65858   -2.00659    0.326074   -0.472338   0.819824  
N -5.36266   1.92233   -2.52131   -0.940061    0.0309154 -0.117202  
O -6.29657   2.03301   -1.7408     0.483999   -0.0920034 -0.178494  
O -5.47323   1.99622   -3.72795    0.0107498   0.166321  -0.160948  
C -3.95457   0.893847  -0.84428   -0.357923    0.392301   0.0763363 
C -2.69948   0.634928  -0.338214  -0.0514494   0.334019  -0.226321  
C  2.58212   0.293842   0.379279   0.581642    0.403747   0.422195  
C  3.86975   0.184618   0.843245   0.0811414   0.444389   0.185347  
H  6.87404  -1.55913    3.27043    0.168872   -0.231162   0.170256  
H  5.73223  -2.90594    3.00055    0.0174592   0.209681  -0.128356  
H  5.19723  -1.3477     3.67623   -0.435528    0.0209763  0.376565  
H  6.49382   0.364011   0.760157   0.391662    1.07218   -0.308649  
H  7.73241  -0.626583   1.57177   -0.721116   -0.185193  -0.34493   
H  6.94082  -1.12031    0.0136636  0.334357   -0.381139  -0.12609   
H  3.99864  -3.15592    1.06513   -0.00396576 -0.134576   0.240664  
H  1.74104  -2.94996    0.257565  -0.200892   -0.220358  -0.0419231 
H  0.230614 -1.00624   -1.17878   -0.858301    0.238946  -0.365333  
H  0.021296  1.60631    0.437421  -0.12558    -0.287984   0.159608  
H -0.85703   2.27679   -2.6507     0.317125    0.0280509  0.0602121 
H -3.07067   2.67651   -3.55427    0.073087    0.197503  -0.303282  
H -4.86834   0.582026  -0.337339   0.349232   -0.0797385 -0.172596  
H -2.60617   0.0531794  0.553349   0.0588155  -0.232852   0.313405  
H  2.19741   1.29712    0.21559    0.129422   -0.226307  -0.0937218 
H  4.42896   1.10255    1.00954    0.0518118  -0.258973  -0.0431963 
36
Energy=-234.002687632 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83497   0.0558201 -0.326608  -0.401169   0.336664   0.282297  
N  6.00251  -0.84028    0.422053  -0.228363  -0.198378   0.370575  
C  6.64411  -1.67908    1.42521    0.0564675  0.47387   -0.564273  
C  4.63703  -0.692425   0.401542   0.255657  -0.505182   0.201051  
C  4.03314   0.475913  -0.0669455  0.373412   0.826992   0.00146441
C  2.67867   0.631146  -0.11351   -0.557591   0.272556  -0.123752  
C  1.82529  -0.397526   0.29549   -0.354712   0.207262  -0.141946  
C  0.387214 -0.314117   0.245529   0.0310175 -0.187642   0.094723  
C -0.348417  0.732597  -0.166802   0.482601   0.682881  -0.23158   
C -1.76609   0.852079  -0.324826  -0.206461  -0.335135   0.0136595 
C -2.62872  -0.251157  -0.153276   0.223538   0.343342  -0.161443  
C -3.98137  -0.145912  -0.337281   0.184764   0.760089  -0.160221  
C -4.4935    1.10894   -0.725262  -0.143476  -0.894298   0.202841  
N -5.90518   1.20252   -0.910859  -0.0617878 -0.186633   0.259916  
O -6.56483   0.187653  -0.726645   0.0953786  0.405007  -0.173387  
O -6.37527   2.28558   -1.20138   -0.0674013  0.040464  -0.110677  
C -3.65442   2.19877   -0.938857  -0.746896  -0.16622   -0.251484  
C -2.31483   2.0773    -0.742297   0.807512   0.0383906  0.0993272 
C  2.42312  -1.57099    0.761395  -0.130376   0.128881  -0.0300756 
C  3.77859  -1.73007    0.823594   0.313937   0.138024   0.0326151 
H  7.59747  -0.505671  -0.826218   0.659953  -0.304722  -0.162117  
H  7.27906   0.839266   0.307765   0.0233182 -0.133979  -0.13956   
H  6.2166    0.518223  -1.08754    0.151235   0.125103  -0.16202   
H  5.98555  -1.76078    2.26271   -0.483139  -0.293319   0.552972  
H  6.88372  -2.67207    1.03555    0.0839729  0.0775951  0.0100675 
H  7.54425  -1.1868     1.80457    0.066627  -0.0870912 -0.302145  
H  4.62379   1.36178   -0.305993  -0.070131  -0.401992  -0.0161494 
H  2.268     1.57942   -0.467721   0.161664  -0.370991   0.156655  
H -0.110776 -1.20563    0.587525  -0.135925  -0.207439   0.0205411 
H  0.189482  1.6363    -0.4482    -0.0669372 -0.0945641  0.00316347
H -2.19332  -1.20202    0.0626661  0.087825  -0.333166   0.225084  
H -4.62916  -0.994308  -0.207128  -0.1365     0.0396765 -0.0185623 
H -4.08798   3.09712   -1.32974   -0.14393    0.332695   0.0506484 
H -1.66346   2.93204   -0.935456  -0.163875  -0.328235   0.124583  
H  1.79241  -2.3772     1.076     -0.212956  -0.277692   0.126759  
H  4.14652  -2.6687     1.20825    0.252747   0.0771877 -0.0795488 
36
Energy=-233.3388622 Properties=species:S:1:pos:R:3:forces:R:3
C -1.98251  -3.31592  -3.43743    0.466694   -0.722028    0.121957  
N -1.95145  -3.08652  -2.02214   -0.225606   -0.400884    0.774571  
C -2.8028   -3.92117  -1.18434    0.183544    0.935888    0.00567842
C -0.93497  -2.35225  -1.46139   -0.184535    0.00914016  0.345159  
C  0.245163 -2.08322  -2.15716    0.111789   -0.567122   -0.382486  
C  1.25558  -1.3385   -1.62302    0.997524    0.69703     0.610594  
C  1.14118  -0.789476 -0.342715  -1.35311     0.335356   -0.32856   
C  2.04196   0.109032  0.353158   1.44883     0.429737   -0.0896295 
C  2.03636   1.4479    0.47219   -1.22589    -1.18209    -0.420181  
C  2.96723   2.27482   1.18051    0.5208      0.5472      0.445792  
C  3.52658   1.93913   2.43156   -0.403528   -0.0179736  -0.684647  
C  4.3828    2.78106   3.08931   -0.00764174  0.622625   -0.656479  
C  4.68061   4.01763   2.4813    -0.0130361  -0.731611    0.658972  
N  5.57585   4.88216   3.17928    0.3629     -0.0906492   0.174567  
O  6.06879   4.46177   4.21817   -0.208215    0.335582   -0.395671  
O  5.82786   5.96493   2.6868    -0.0450965   0.013596    0.0825177 
C  4.10726   4.38414   1.26708    0.422672    0.48626     0.674772  
C  3.26639   3.53098   0.624494  -0.584444   -0.462932   -0.371826  
C -0.039034 -1.05131   0.357301   0.173574    0.0883864  -0.238595  
C -1.05047  -1.80683  -0.164892  -0.130951   -0.42336    -0.398306  
H -2.59864  -2.57851  -3.90957   -0.616484    0.379585   -0.422415  
H -2.33062  -4.3316   -3.68372    0.0919739   0.373128    0.121278  
H -0.971843 -3.18381  -3.80663   -0.156      -0.294668   -0.471085  
H -3.70319  -4.1035   -1.73007   -0.581531   -0.340868   -0.390745  
H -2.3393   -4.8679   -0.894253   0.102474    0.0717425  -0.0134206 
H -3.10397  -3.35285  -0.299551   0.162231   -0.293355   -0.0100366 
H  0.457742 -2.55844  -3.11619   -0.0968592   0.339726    0.300414  
H  2.16441  -1.18442  -2.20921   -0.255969    0.0388334   0.254073  
H  2.87616  -0.45066   0.741238   0.541919    0.083291    0.386988  
H  1.20561   1.9827    0.0149597  0.160187   -0.00683281 -0.110817  
H  3.21385   1.02941   2.89518   -0.020987   -0.449729    0.109613  
H  4.80061   2.51643   4.04417    0.078213    0.0986775   0.0479025 
H  4.29101   5.37521   0.904004   0.197986    0.234354   -0.213079  
H  2.80401   3.83828  -0.315691   0.151363   -0.208224    0.31153   
H -0.155083 -0.63816   1.33841   -0.0299057   0.150472    0.327783  
H -1.91898  -1.9628    0.456187  -0.0348865  -0.0782811  -0.156182  
36
Energy=-233.131530937 Properties=species:S:1:pos:R:3:forces:R:3
C  2.8833     3.26656    4.45255    0.400519  -0.531806    0.524566  
N  3.60118    2.60514    3.4018     0.921736  -0.207898   -0.213901  
C  5.05645    2.63006    3.47063   -0.562957  -0.285054   -0.569013  
C  2.95047    1.73285    2.56364    0.304365  -0.00839731 -0.202439  
C  1.69742    1.20644    2.88291    0.0193385  0.0869494   0.88767   
C  1.02843    0.355543   2.05268   -0.587042  -0.798802   -0.875274  
C  1.57095   -0.0158628  0.819217   0.169926   1.35555     0.13801   
C  0.961928  -0.807498  -0.230154  -1.24      -1.14444    -0.530205  
C  0.129814  -0.443558  -1.22107    0.684729   1.63124     0.210386  
C -0.401571  -1.14529   -2.3643    -0.331295  -1.44866     0.441594  
C -1.63292   -0.778626  -2.94742    0.821544  -0.0153073   0.536239  
C -2.2433    -1.55586   -3.89501    0.615375  -0.884224   -0.216319  
C -1.60681   -2.75829   -4.26449   -0.201403   0.882138    0.267658  
N -2.24198   -3.55532   -5.26328   -0.838162  -0.59214    -0.424963  
O -3.31801   -4.05744   -4.96487    0.585338   0.323012   -0.157445  
O -1.7126    -3.6593    -6.35294    0.0494817 -0.0157608   0.438519  
C -0.412414  -3.15717   -3.67144   -0.717248  -0.36054    -0.80665   
C  0.183298  -2.36766   -2.73887    0.407807   0.531524    0.62534   
C  2.82271    0.510751   0.491702  -0.312793  -0.176204    0.0772886 
C  3.5054     1.35318    1.32282    0.0472211  0.207389    0.571241  
H  2.1525     3.92859    4.03548   -0.396287   0.599602   -0.225655  
H  3.55542    3.80801    5.13704   -0.21894   -0.223225   -0.449299  
H  2.35304    2.49832    5.00377   -0.183662   0.0463291   0.694394  
H  5.36612    3.60044    3.14778    0.52467    0.88202     0.00435625
H  5.44733    2.4226     4.47035   -0.198874  -0.0804813  -0.07113   
H  5.47318    1.92947    2.74122   -0.0723277 -0.101839    0.420688  
H  1.25214    1.3619     3.86695    0.135865   0.199998   -0.404503  
H  0.0618519 -0.0414286  2.37123    0.289751   0.0910412  -0.213684  
H  1.18127   -1.85159   -0.0834845  0.0747376 -0.53862    -0.296633  
H -0.114284   0.614465  -1.29987   -0.0121972  0.133549    0.363626  
H -2.12134    0.0983057 -2.58303   -0.148357   0.439743    0.0470665 
H -3.18361   -1.26835   -4.33034   -0.0652422 -0.0578182  -0.0747344 
H -0.0286618 -4.12655   -3.91809    0.268198  -0.21017    -0.169577  
H  1.10769   -2.70142   -2.26318   -0.348402   0.209218   -0.152977  
H  3.25906    0.246763  -0.449919   0.135365  -0.093101   -0.333947  
H  4.47069    1.69958    0.987298  -0.0207777  0.155174    0.139706  
36
Energy=-233.396865072 Properties=species:S:1:pos:R:3:forces:R:3
C -0.737264   5.54254   0.71841     0.0221454 -0.319688   0.156701   
N -0.0265015  4.77069  -0.259226    0.574854  -0.102148  -0.354846   
C  0.616578   5.48402  -1.35431    -0.301682  -0.0638513  0.652323   
C  0.286128   3.46012   0.00813472  0.0534172  0.140291  -0.511213   
C  0.21035    2.93735   1.30048     0.0297173  0.540945   0.590326   
C  0.497193   1.63333   1.57995     0.275495  -1.31097    0.375503   
C  0.86707    0.747602  0.563886    0.160435  -0.579253  -1.83117    
C  1.21235   -0.666329  0.587398   -0.177349   0.150742   1.99492    
C  1.46748   -1.59549  -0.349799   -0.0415556  1.47798   -0.241521   
C  1.87426   -2.95525  -0.155255    0.118268  -0.713547   0.0545426  
C  2.81314   -3.3679    0.813735   -0.542504   0.464885  -0.448772   
C  3.19986   -4.6758    0.933841   -0.433221  -0.483008  -0.794288   
C  2.63895   -5.60909   0.0383944   0.304529   0.480323   0.588838   
N  3.03952   -6.97157   0.177574    0.552896  -0.454208   0.138481   
O  4.24216   -7.19021   0.247417   -0.542992   0.111152   0.0348196  
O  2.17879   -7.82661   0.257955    0.0475322  0.196215  -0.238356   
C  1.74208   -5.21504  -0.950413    0.474059  -0.855762   0.29549    
C  1.36308   -3.91325  -1.04828    -0.137333   0.835279  -0.158638   
C  0.940686   1.26328  -0.732314   -0.172279   0.704692  -0.0580741  
C  0.667751   2.57085  -1.01915    -0.0171081  0.314937   0.0300741  
H -0.781739   6.55961   0.386899    0.0663929  0.586726  -0.0254971  
H -0.287069   5.47806   1.72171    -0.101405   0.254684  -0.299262   
H -1.75289    5.16534   0.756133   -0.362932  -0.0796064  0.305378   
H  1.40215    4.86735  -1.73427     0.407444  -0.372109  -0.443596   
H -0.0889104  5.73054  -2.1523      0.019206   0.0463474  0.0856902  
H  1.10582    6.38796  -0.980052   -0.253799   0.119889   0.00031007 
H  0.0316853  3.58228   2.1624     -0.175789  -0.195841  -0.412702   
H  0.442934   1.29134   2.61602     0.0492962  0.0192472 -0.322397   
H  1.20834   -0.95273   1.62553     0.235328  -0.773965   0.40796    
H  1.40358   -1.28085  -1.39005    -0.11939   -0.307877   0.0498092  
H  3.27394   -2.61883   1.41946     0.048893   0.295708   0.361444   
H  3.9189    -4.97861   1.67387     0.0488379 -0.125018   0.000809213
H  1.42761   -5.94926  -1.66444    -0.279253  -0.231069  -0.125288   
H  0.677208  -3.61127  -1.84236     0.232435  -0.0291032  0.323972   
H  1.21647    0.604958 -1.53062     0.0695778  0.0211763 -0.223023   
H  0.762466   2.8786   -2.04904    -0.132169   0.235806   0.0412431  
36
Energy=-233.207311356 Properties=species:S:1:pos:R:3:forces:R:3
C  1.43908   -1.82756    -5.37284  -0.0941096   0.347705  -0.490607 
N  0.785576  -0.685548   -4.80145   0.217853    0.552126  -0.142721 
C -0.0544442  0.133394   -5.66496   0.201322   -0.557698   0.426264 
C  0.732307  -0.566204   -3.43406  -0.192833    0.604929  -0.0331522
C  0.99131   -1.65002    -2.59296  -0.206793   -0.711866  -0.627263 
C  0.963025  -1.54375    -1.23327   0.049912    0.221406   1.29466  
C  0.6871    -0.320439   -0.615968  0.821926    0.27165   -1.01686  
C  0.730607  -0.00669043  0.796819  0.111992   -0.736605   1.75078  
C  1.78721    0.22751     1.59401   0.565639   -0.329852  -1.77436  
C  1.90283    0.524058    2.99141  -0.995115    0.295771   1.08792  
C  1.0539    -0.127685    3.91078   0.265554    0.470018  -0.535451 
C  1.07342    0.168563    5.24736   0.655514    0.781243   0.148231 
C  1.96571    1.1693      5.68303  -0.68463    -0.883904  -0.331289 
N  1.97212    1.44086     7.08405   0.696415    0.713014   0.76479  
O  3.03107    1.29753     7.68162  -0.578995    0.0309656 -0.401525 
O  0.946264   1.85244     7.59065   0.108709   -0.36423   -0.14697  
C  2.78213    1.8519      4.78586  -0.26652    -0.0203007  1.15862  
C  2.75523    1.53746     3.46363   0.00142568 -0.450485  -1.21038  
C  0.431215   0.769155   -1.4519   -0.023118   -0.275693   0.216123 
C  0.444699   0.668688   -2.81434  -0.0326517  -0.401794  -0.3633   
H  0.936679  -2.71731    -5.0531   -0.0960449  -0.895115   0.107973 
H  2.51392   -1.87984    -5.13742  -0.368842    0.103127   0.0900797
H  1.31058   -1.74625    -6.44619   0.221642   -0.119468  -0.234408 
H -0.18676    1.07705    -5.18146   0.00566628  0.690703  -0.0328802
H  0.384564   0.275684   -6.65607  -0.00892182 -0.112409   0.251034 
H -1.05566   -0.299663   -5.74587  -0.0478523  -0.210183  -0.276476 
H  1.11186   -2.65902    -2.99066   0.171114    0.447486  -0.0217644
H  1.15049   -2.43512    -0.630224 -0.0498922   0.355036  -0.10047  
H -0.252907  -0.069668    1.23097  -0.355475    0.327291   0.424954 
H  2.77068    0.224598    1.12712  -0.0415631   0.126612  -0.306272 
H  0.337354  -0.821807    3.52987  -0.145762   -0.409667  -0.127845 
H  0.419432  -0.332084    5.93874  -0.00187861  0.015628   0.134289 
H  3.36459    2.66984     5.15938   0.331808    0.141556   0.073642 
H  3.38263    2.0953      2.76552  -0.246958   -0.25104    0.169048 
H  0.222246   1.71963    -1.00507  -0.063379    0.322511   0.173649 
H  0.224102   1.56343    -3.3757    0.074843   -0.088465  -0.098064 
36
Energy=-233.346190776 Properties=species:S:1:pos:R:3:forces:R:3
C -0.387665   5.58096  -0.459584 -0.639087   -0.160053   -0.538906  
N -0.903032   4.47644   0.296388 -0.529688    0.383799    0.812027  
C -2.27647    4.57802   0.771154  0.49385    -0.254378   -0.400205  
C -0.229409   3.27944   0.312236 -0.357243   -0.0670869   0.422579  
C  0.754559   2.97944  -0.631688 -0.175672    0.71978    -0.604142  
C  1.44736    1.80442  -0.61785   0.558252   -1.1943      0.0260402 
C  1.20945    0.844183  0.369596 -1.26512     0.394744   -0.215106  
C  1.80824   -0.470926  0.454947  1.28887    -0.880841   -0.282066  
C  1.55201   -1.60204  -0.224538 -0.785043    0.798714   -1.30877   
C  2.31737   -2.80972  -0.420692  0.274155   -0.287285    1.56288   
C  1.73919   -3.99359  -0.92554   0.112737    0.749237    0.238003  
C  2.41097   -5.18658  -0.916103  0.777349    0.41191     0.219349  
C  3.70817   -5.20296  -0.364323 -0.847781   -0.337444   -0.445709  
N  4.39276   -6.45492  -0.364454  0.125527   -0.229581   -0.324148  
O  3.9216    -7.35558  -1.04697   0.222727    0.308727    0.408661  
O  5.42141   -6.54412   0.277685 -0.0367273  -0.0538217   0.0292433 
C  4.27998   -4.05441   0.175375  0.238575   -0.862909    0.050355  
C  3.60103   -2.87704   0.148726 -0.194038    0.652607   -0.0458352 
C  0.229051   1.13994   1.31977   0.316524   -0.0433923  -0.139624  
C -0.47854    2.30853   1.30572  -0.0432942   0.459446   -0.260024  
H  0.646463   5.73317  -0.227815  0.618808    0.242254    0.266445  
H -0.964976   6.50451  -0.294604  0.243156   -0.490102    0.0745672 
H -0.45148    5.29999  -1.50466  -0.0293237   0.432617   -0.677523  
H -2.35828    3.96535   1.64277  -0.2404     -0.0944714   0.727205  
H -2.56032    5.60743   1.00572   0.207094   -0.230604   -0.12208   
H -2.96611    4.14539   0.040571 -0.145855    0.237303   -0.215113  
H  0.928248   3.62605  -1.49337  -0.00264505  0.0108451   0.47874   
H  2.18794    1.61917  -1.39923  -0.239845   -0.0552989   0.281851  
H  2.6236    -0.45231   1.15822   0.437555   -0.283295    0.261304  
H  0.683661  -1.59991  -0.881171 -0.146645    0.256436    0.0372572 
H  0.72618   -3.95582  -1.26127  -0.398238    0.0383772  -0.25322   
H  1.95924   -6.08356  -1.30043   0.0795195  -0.107317    0.0153574 
H  5.22516   -4.14938   0.670769  0.371365    0.00860543  0.00569379
H  4.04949   -1.98763   0.595941 -0.205902   -0.328148   -0.236018  
H  0.0304441  0.423868  2.09083  -0.0949862  -0.284853    0.225446  
H -1.22316    2.44193   2.07521   0.0114667   0.139777   -0.0745142 
36
Energy=-233.303359189 Properties=species:S:1:pos:R:3:forces:R:3
C  4.44646  -0.0750339  4.73957  -0.521358   -0.00647745 -0.209425 
N  4.37054  -0.930102   3.59079   0.00191806 -0.658332   -0.210376 
C  5.14593  -2.16376    3.59217  -0.0160058   0.716137   -0.506266 
C  3.35263  -0.764557   2.68345   0.130187   -0.224408   -0.36108  
C  2.22072  -0.0038649  2.98229   0.0459043  -0.0709825   0.957923 
C  1.21062   0.187708   2.08571  -0.94347     0.180943   -0.973466 
C  1.27717  -0.363711   0.803051  1.34178     0.428465    0.146638 
C  0.366478 -0.175252  -0.307964 -1.67678     0.642493   -0.381909 
C  0.321481  0.790099  -1.24223   1.34094     0.285804    1.09141  
C -0.577097  1.02382   -2.33287  -0.890633   -0.709011   -0.599149 
C -1.89564   0.5245    -2.27971   0.728729    0.0828268  -0.0966581
C -2.76878   0.677989  -3.32309   0.459621    0.449401   -0.831455 
C -2.3017    1.34302   -4.47506  -0.171723   -0.300291    0.856089 
N -3.22214   1.51135   -5.55242  -0.703657   -0.330494   -0.744073 
O -3.62461   0.491583  -6.09751   0.210618    0.552493    0.352409 
O -3.5846    2.63532   -5.84177   0.335747   -0.254991    0.0783122
C -0.992294  1.80695   -4.56238  -0.952096   -0.105569   -0.611112 
C -0.142583  1.65332   -3.51249   0.702095   -0.0881541   1.05462  
C  2.40919  -1.12251    0.496076 -0.295852    0.165935    0.0984364
C  3.41931  -1.33021    1.39219   0.233974   -0.0500991   0.637477 
H  5.37386  -0.254709   5.24349   0.396339   -0.120712    0.411483 
H  3.59591  -0.212645   5.42591   0.243753    0.0105698   0.0615033
H  4.45911   0.949348   4.38503  -0.135628    0.353642    0.0629556
H  5.64351  -2.23529    4.53507   0.162493   -0.257977    0.665369 
H  4.54195  -3.05781    3.41564  -0.00386796  0.18917    -0.0373101
H  5.9404   -2.08202    2.84473  -0.052643   -0.243316   -0.220257 
H  2.04198   0.372932   3.99067   0.33028    -0.00798771 -0.340788 
H  0.339689  0.77321    2.38903   0.243729   -0.177308   -0.209382 
H -0.422448 -0.907236  -0.268664 -0.370265   -0.346866   -0.377467 
H  1.10449   1.54587   -1.21216   0.20849    -0.146313    0.0891818
H -2.18525  -0.0423208 -1.42228  -0.196291   -0.0383975   0.391392 
H -3.77055   0.290304  -3.27307  -0.0973915   0.0157283  -0.0932847
H -0.664978  2.21314   -5.49815   0.122192    0.293933   -0.189079 
H  0.889025  2.00001   -3.60062  -0.341026   -0.136351    0.123979 
H  2.48825  -1.55206   -0.481667  0.012829   -0.135612   -0.341661 
H  4.2481   -1.93966    1.06656   0.117075    0.0421111   0.255021 
36
Energy=-233.291602484 Properties=species:S:1:pos:R:3:forces:R:3
C  6.97303  -0.452793   0.762905   0.526891    0.210127    -0.791321  
N  6.07432   0.28545   -0.0766418 -0.899998    0.759041    -0.0680252 
C  6.61451   1.08002   -1.1717     0.14317     0.0952827    1.03294   
C  4.7275    0.0199206 -0.0278411  0.0140423   0.48894     -0.182837  
C  4.23175  -1.15233    0.54595    0.461386   -0.610818    -0.0829094 
C  2.89665  -1.42196    0.621211  -1.3818     -0.352019     0.0310956 
C  1.95358  -0.511851   0.135405  -0.245281    1.74134     -0.0632566 
C  0.498883 -0.535526   0.136468  -0.278869   -1.57378      0.419495  
C -0.452222  0.411573   0.208463   2.12388    -0.0244507   -0.65393   
C -1.87183   0.224558   0.117361  -1.24734     0.0169914    0.257813  
C -2.57207  -0.168131  -1.04288    0.777182    0.229944     0.599947  
C -3.93802  -0.258769  -1.06622   -0.18854     0.176641     0.955921  
C -4.63624   0.07257    0.112834   0.243347   -0.30281     -0.985893  
N -6.05876  -0.0296007  0.0671552 -0.31205    -0.404731     0.061768  
O -6.54595  -0.766925  -0.780205   0.192357    0.457592     0.318037  
O -6.70169   0.586465   0.895116  -0.00542426  0.0105361   -0.0480601 
C -3.96602   0.500988   1.25505   -0.999442    0.128942    -0.325563  
C -2.60874   0.575961   1.26193    0.775151    0.121109    -0.0438075 
C  2.44284   0.665176  -0.436183   0.524669    0.0271691    0.120191  
C  3.77854   0.937356  -0.527361   0.32738    -0.154834    -0.0222894 
H  6.41775  -1.03849    1.46642   -0.0676031   0.0474189    0.516988  
H  7.69921   0.194131   1.28019   -0.294831   -0.0485015   -0.198992  
H  7.50348  -1.13839    0.111924   0.62561    -0.407492     0.00901269
H  7.09799   0.421824  -1.86076    0.284297   -0.547821    -0.799179  
H  5.84856   1.66729   -1.68523    0.320937   -0.261401     0.267151  
H  7.40281   1.73121   -0.78303   -0.17351     0.225008     0.0417065 
H  4.89978  -1.95861    0.853223  -0.189822    0.364949    -0.0175941 
H  2.57334  -2.36864    1.06008    0.00457313  0.306536    -0.13017   
H  0.209923 -1.57295    0.134716  -0.778342   -0.37719     -0.0228538 
H -0.118143  1.44599    0.268256  -0.180112   -0.0167742    0.203917  
H -2.01232  -0.333232  -1.93718    0.273458   -0.221577    -0.323222  
H -4.46167  -0.555846  -1.95723   -0.136394   -0.000841151  0.01222   
H -4.55361   0.835213   2.08621   -0.177983   -0.0760227    0.333103  
H -2.09473   0.935674   2.15556   -0.090739   -0.191855    -0.35407   
H  1.7417    1.38234   -0.811441  -0.129768    0.193747    -0.165335  
H  4.06002   1.86807   -0.995239   0.159531   -0.0283955    0.0980035 
36
Energy=-233.49794158 Properties=species:S:1:pos:R:3:forces:R:3
C  4.87581   -0.400446   4.29341  -0.17844     0.166805   -0.244096  
N  4.14282   -1.43449    3.62244  -0.389043   -0.505701    0.130232  
C  4.20441   -2.78248    4.17081   0.100811    0.727419    0.00776806
C  3.18738   -1.09524    2.69568   0.0545175  -0.469706   -0.116701  
C  2.6894     0.205444   2.59867   0.142652    0.405525    0.792149  
C  1.75595    0.563926   1.67076  -0.549267    0.323819   -0.796725  
C  1.26515   -0.367651   0.751533  0.715829    0.202606    0.204322  
C  0.359172  -0.0845703 -0.336999 -0.893662    0.847416   -0.373567  
C  0.432469   0.911527  -1.23655   1.55787    -0.698716    0.752082  
C -0.382471   1.10571   -2.40735  -1.12781     0.652008   -0.329697  
C  0.0719141  1.10269   -3.7431    0.123358    0.130955    1.03994   
C -0.749571   1.4366    -4.7863   -0.751365    0.0862146   0.569561  
C -2.07596    1.80547   -4.48282   0.870714   -0.434964   -0.611255  
N -2.91861    2.12189   -5.59036  -0.562602    0.660237    0.307144  
O -4.0761     2.42892   -5.33548   0.318154   -0.219142   -0.228449  
O -2.43467    2.12795   -6.70579  -0.135773   -0.135075    0.102281  
C -2.53134    1.85373   -3.1684   -0.424084    0.328827   -0.890475  
C -1.70352    1.50988   -2.14647   0.351983   -0.372132    0.499519  
C  1.7625    -1.67004    0.840395 -0.351858    0.250727    0.0246662 
C  2.68768   -2.04076    1.7748    0.23149     0.120792    0.422569  
H  5.44286   -0.841608   5.08722   0.21849    -0.115189    0.541547  
H  4.22672    0.402827   4.67666   0.284655   -0.298663    0.100714  
H  5.57855    0.0157085  3.58055   0.223287    0.430603   -0.127481  
H  3.2923    -3.28233    3.92591  -0.489905   -0.495794   -0.271976  
H  5.05824   -3.34367    3.78183   0.00529979  0.0422888   0.0803867 
H  4.23509   -2.74305    5.26353   0.265001    0.0531298  -0.0529965 
H  2.94076    0.964652   3.34109   0.145885   -0.29468    -0.338361  
H  1.38813    1.59251    1.66228   0.048126   -0.368118   -0.0783177 
H -0.495953  -0.739132  -0.344611 -0.133675   -0.378539   -0.435481  
H  1.28193    1.58799   -1.15893   0.0902334  -0.120848   -0.109075  
H  1.10374    0.895027  -3.92353   0.412399   -0.244627   -0.0771359 
H -0.391648   1.43421   -5.80032  -0.0966391   0.00853428 -0.0847673 
H -3.51582    2.23777   -2.99198  -0.365457   -0.036658    0.0438371 
H -2.06399    1.57393   -1.11782   0.224738   -0.0750282  -0.349873  
H  1.40738   -2.40256    0.144656 -0.134978   -0.24396    -0.246852  
H  3.00348   -3.07257    1.77189   0.199066    0.0696334   0.144558  
36
Energy=-233.166135191 Properties=species:S:1:pos:R:3:forces:R:3
C  2.69603   -5.25816   1.50185   0.276123   0.294792   0.615047 
N  1.50178   -4.50767   1.76097  -0.0940459 -0.0765736  0.819212 
C  0.525238  -5.11506   2.65556   0.052648   0.74473   -0.346273 
C  1.43952   -3.17287   1.44278  -0.377645  -0.0867931  0.0831428
C  2.58958   -2.42998   1.16954   0.532619  -0.243744   0.404639 
C  2.544     -1.1091    0.831801 -0.0630725  1.0447    -0.430166 
C  1.32216   -0.438648  0.725595  0.130605  -0.966717  -0.46946  
C  1.10737    0.917052  0.269427  0.608414   1.31209   -0.177757 
C  1.30572    1.44078  -0.952516 -0.310819  -1.43289   -0.641897 
C  0.951955   2.73574  -1.48157   0.646796   0.86141    0.734275 
C  0.924064   3.04784  -2.85726   0.231238  -0.573523   0.863158 
C  0.77638    4.33383  -3.30336  -0.331211   0.56009    0.903599 
C  0.66882    5.35386  -2.33619  -0.0021325 -0.877635  -0.823693 
N  0.511049   6.6827   -2.83175  -0.553776   0.975398   0.0975672
O -0.529483   6.95095  -3.41857   0.722687  -0.355623   0.180319 
O  1.39656    7.48311  -2.60016  -0.124986  -0.175297  -0.0150867
C  0.734784   5.07081  -0.974962  0.099935   0.977807  -0.643734 
C  0.872608   3.78662  -0.551021 -0.107224  -0.647311   0.205112 
C  0.167168  -1.17735   0.993547  0.281311   0.353103   0.083272 
C  0.204442  -2.49703   1.34507   0.30964   -0.491737   0.22864  
H  2.58692   -5.80533   0.588069 -0.050759  -0.638214  -0.555305 
H  2.94783   -5.93424   2.33429  -0.119835   0.199972  -0.297791 
H  3.50074   -4.54517   1.36292   0.345368  -0.436328   0.0505985
H -0.254039  -5.51158   2.04134  -0.737431  -0.720311  -0.302651 
H  0.949982  -5.90394   3.28209   0.0786967  0.274077  -0.188698 
H  0.0519616 -4.34598   3.27286   0.263931  -0.061989   0.175285 
H  3.58478   -2.84759   1.33059  -0.357903   0.165549  -0.191989 
H  3.48143   -0.577176  0.653984 -0.370448  -0.0779575  0.028139 
H  0.827816   1.56653   1.08169  -0.524497   0.282426   0.111021 
H  1.64523    0.762429 -1.73339  -0.0147394 -0.164424   0.089001 
H  1.08856    2.25754  -3.55634  -0.048124  -0.358292  -0.308608 
H  0.759917   4.56066  -4.35437  -0.0306153  0.0889628 -0.0467746
H  0.749095   5.89523  -0.290908 -0.14604    0.224548   0.260166 
H  0.946845   3.57853   0.51826  -0.026401   0.0768775 -0.466466 
H -0.782808  -0.689503  0.914225 -0.320253   0.182758  -0.0361938
H -0.739879  -2.9801    1.54321   0.131944  -0.233921   0.0103487
36
Energy=-233.660667556 Properties=species:S:1:pos:R:3:forces:R:3
C  5.70572   0.014694   3.6103    0.920163    0.794624    0.258218  
N  5.60449   0.0329532  2.19207   1.31008    -0.209497   -0.0214036 
C  6.81792  -0.346865   1.50952  -0.0092729  -0.582219    0.0620396 
C  4.41766  -0.0767296  1.56111  -1.96477     0.201262   -1.06522   
C  3.42783   0.928134   1.7191    0.276289   -0.510148   -0.280881  
C  2.21782   0.852555   1.06909  -0.104238    1.20012     0.048421  
C  1.92344  -0.151355   0.159708 -0.313441   -0.4338     -0.262269  
C  0.686488 -0.245042  -0.574167 -0.649094    0.162212   -0.288486  
C -0.419295  0.558503  -0.51132   1.06807    -0.711315   -0.103686  
C -1.60806   0.445204  -1.30052  -0.332761   -0.576836   -0.523777  
C -1.7615   -0.480432  -2.36677  -0.176944    0.17667     0.0728009 
C -2.98765  -0.619175  -2.98863   0.0302779  -0.118906    0.556957  
C -4.11528   0.0875204 -2.53421   1.19889     0.104717   -0.139763  
N -5.36473  -0.128793  -3.12972   0.0469339  -0.750449   -0.474153  
O -5.4097   -0.880519  -4.08894  -0.0636542  -0.0209025  -0.182149  
O -6.33246   0.397381  -2.64127  -0.731866    0.517519    0.328726  
C -3.95802   1.0595    -1.55642  -0.191524    0.468159    0.0603941 
C -2.72064   1.24718   -0.988805  0.0288361   0.0323283   0.371331  
C  2.921    -1.11055   -0.067865 -0.134812    0.0826227   0.375795  
C  4.10995  -1.08127    0.615839  0.128562    0.215361    0.401263  
H  5.93863  -0.985305   3.95492   0.00219975 -0.384365    0.308097  
H  4.78848   0.35921    4.00854  -0.950372    0.166316    0.619857  
H  6.50505   0.697928   3.98592  -0.342122   -0.34994    -0.387031  
H  7.45639  -1.06049    2.08404  -0.604748    0.307937   -0.422823  
H  6.56913  -0.723742   0.522389  0.185742   -0.287079    0.0195003 
H  7.37423   0.552599   1.34682   0.708837    0.639064    0.00718536
H  3.6923    1.81952    2.24744  -0.0568009   0.148351    0.518015  
H  1.51538   1.69447    1.13206   0.351608   -0.40714     0.251952  
H  0.666806 -1.08887   -1.26165  -0.0236281   0.193609    0.00606256
H -0.439949  1.32768    0.226711  0.0170777   0.487963    0.309537  
H -0.920123 -1.0878    -2.70669  -0.351028    0.292409    0.166886  
H -3.14266  -1.35178   -3.75916   0.0676     -0.0635429  -0.211437  
H -4.81333   1.68675   -1.29332   0.329308   -0.294297    0.0142529 
H -2.61578   2.0026    -0.221745  0.0449392  -0.00901373 -0.00452916
H  2.71336  -1.91188   -0.749913  0.0670742  -0.215018   -0.213426  
H  4.81813  -1.87089    0.468904  0.218583   -0.266773   -0.176254  
36
Energy=-232.529390548 Properties=species:S:1:pos:R:3:forces:R:3
C -1.52416   3.65527  -3.56942   1.53953     0.0123237   -0.73425   
N -1.25259   3.70811  -2.17448  -0.417118    1.30594      0.546446  
C -2.17566   4.50886  -1.40577  -0.50512    -0.462467     0.104762  
C -0.528907  2.76588  -1.53636   1.84449    -1.5107       1.0689    
C  0.839934  2.57464  -1.8591   -0.773929    0.146159     0.563029  
C  1.6069    1.63656  -1.20784   1.19591    -0.0672814    0.234955  
C  1.1234    0.887362 -0.146521 -1.81859    -1.08302     -0.491836  
C  1.70827  -0.258369  0.557515  2.29476    -0.908391     0.396132  
C  1.98314  -1.56391   0.253524 -0.899366    1.75884     -0.678014  
C  2.78604  -2.55799   0.911858  0.858237    0.240499     1.7794    
C  3.95074  -2.15829   1.61963  -0.301467   -0.281134    -0.080875  
C  4.611    -3.06348   2.4284   -0.344142   -0.378473     0.280761  
C  4.10662  -4.36105   2.62682  -0.405068    1.2796      -1.15195   
N  4.73472  -5.23538   3.52344   1.4038     -0.588611     0.506876  
O  5.83741  -5.64897   3.2068   -0.164876    0.0935897   -0.0457185 
O  4.19205  -5.49716   4.56695  -0.515231   -0.14213      0.287279  
C  3.02465  -4.79107   1.87186   0.200894   -0.439963     0.0430671 
C  2.41266  -3.91024   1.01271  -0.478441    0.515882    -0.394838  
C -0.205445  1.1192    0.237378  0.18487     0.123195    -0.444402  
C -1.00004   2.00931  -0.439567 -0.00863185  0.46386     -0.605735  
H -1.87688   4.61281  -3.93235  -0.0311493   0.10916     -0.0674667 
H -2.23828   2.89181  -3.72993  -1.10438    -0.835088    -0.657866  
H -0.61428   3.38381  -4.15701  -0.456119    0.203626     0.469671  
H -2.70654   3.94925  -0.598311  0.498804    0.558294    -0.511415  
H -1.67894   5.3976   -1.02924   0.20093     0.000853822  0.477221  
H -2.9004    4.8567   -2.112    -0.820897    0.274483    -0.141242  
H  1.30391   3.26995  -2.52613   0.0942883  -0.023918    -0.500112  
H  2.68518   1.58353  -1.40954  -0.494037   -0.122155    -0.211227  
H  2.11564   0.148013  1.48163   0.213713   -0.452231     0.367931  
H  1.50927  -1.99123  -0.600638 -0.429865    0.0459759   -0.818961  
H  4.33673  -1.14047   1.53366  -0.263586   -0.401505    -0.00627264
H  5.46065  -2.76964   3.01678   0.234221    0.126843    -0.026437  
H  2.71311  -5.83607   1.94341  -0.0515062   0.456956    -0.015522  
H  1.56505  -4.25767   0.437467 -0.0247062   0.0490727   -0.00750705
H -0.613855  0.538456  1.04135  -0.171645   -0.0768354    0.222623  
H -2.03005   2.10679  -0.163612 -0.284585    0.0087575    0.242597  
36
Energy=-231.825299381 Properties=species:S:1:pos:R:3:forces:R:3
C -1.9048   -4.73645   1.49981  -0.217165   -0.815251    0.60421   
N -1.00232  -3.84314   2.13974   0.165489   -0.793319    1.5607    
C -0.215422 -4.41201   3.2078    0.505399   -0.238859   -0.445565  
C -0.554693 -2.72738   1.52867   0.454394    2.3264     -0.991623  
C -1.45918  -1.69056   1.18028   0.848619   -0.33239     0.252933  
C -1.02609  -0.53251   0.577199 -0.365422    1.61595    -0.00922969
C  0.315956 -0.267492  0.353284  3.69122    -1.564      -0.998612  
C  1.18237   0.774676 -0.285131 -2.24766     1.90284    -0.383378  
C  2.37431   1.00294  -0.917241 -1.23145    -0.0642529   3.51226   
C  2.87034   2.40134  -1.12637  -0.071462   -0.281745   -1.61207   
C  3.90259   3.22494  -0.603501 -0.627557   -1.0196      0.100921  
C  4.34676   4.31611  -1.32561  -0.044279   -0.3545     -0.563089  
C  3.84715   4.58649  -2.61198  -0.346248   -0.606873    1.36935   
N  4.37271   5.65514  -3.34982   0.998948    0.212453   -0.222089  
O  5.5058    6.02338  -3.08955  -0.0795197   0.0731316   0.152082  
O  3.70019   6.12134  -4.2343   -0.499614    0.3375     -0.54213   
C  2.77717   3.84576  -3.09364  -0.489877    0.540347   -0.313286  
C  2.28804   2.8049   -2.34137   0.0490239   0.371288   -0.273679  
C  1.2309   -1.24834   0.76288  -0.698496   -1.15633     0.236229  
C  0.810539 -2.43289   1.31249  -0.46041    -0.535635    0.249794  
H -1.38643  -5.30309   0.736116 -0.00390314 -0.340873   -0.48714   
H -2.6985   -4.16919   1.09132  -0.843868    0.4405     -0.721623  
H -2.35542  -5.46509   2.21594   0.371323    0.576035   -0.341803  
H  0.815228 -4.71289   2.90084  -0.558853    0.238541    0.336199  
H -0.209114 -3.74575   4.06479   0.385014    0.313646   -0.0281223 
H -0.746017 -5.28653   3.52194  -0.0642202  -0.687563    0.290618  
H -2.47029  -1.76646   1.52022  -0.429503   -0.132916   -0.261285  
H -1.73437   0.290706  0.413341  0.080794   -0.465958   -0.170434  
H  0.486673  1.60655  -0.189973  0.55709     1.17842    -0.447056  
H  3.09516   0.217452 -0.92891   0.509663   -0.290463   -0.334089  
H  4.35347   3.00939   0.367375 -0.191627   -0.0256049  -0.366897  
H  5.16382   4.92061  -0.977111  0.058814    0.119643    0.203001  
H  2.3169    4.13772  -4.0408    0.251415   -0.216429    0.270731  
H  1.45935   2.23128  -2.73414   0.0773847   0.00535119  0.0140065 
H  2.27481  -1.08061   0.582492  0.169456   -0.147147    0.153084  
H  1.53344  -3.18744   1.54627   0.29709    -0.182335    0.207081  
36
Energy=-231.855654334 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91204   0.600916 -1.20129   -1.02786     0.337538   -1.06437  
N  6.11963   0.448238 -0.030199   0.99403     0.279254    1.04586  
C  6.66884   1.06397   1.15395   -0.339641    0.56774    -0.175757 
C  4.79755   0.186523 -0.0785922 -2.35046    -0.940342   -0.136363 
C  4.32833  -1.02367  -0.652812  -0.031343    0.705015    0.616685 
C  2.98696  -1.32594  -0.694379  -0.91176    -1.33977     0.123369 
C  2.02437  -0.520089 -0.106589  -1.0951      3.69996     0.295392 
C  0.534859 -0.44032  -0.0215819 -1.19862    -2.79462    -0.629007 
C -0.531204  0.40977  -0.136686   0.508699    0.989479    1.88212  
C -1.9994    0.344081  0.243846   0.994808   -2.05386    -1.7341   
C -3.00994   1.13694  -0.36231    0.699039   -0.0794645   0.337812 
C -4.30055   0.652978 -0.459855   0.199471   -0.543636   -0.107749 
C -4.62057  -0.649321 -0.0366961  1.0325      1.26367     0.200494 
N -5.92242  -1.13167  -0.224747  -0.656165   -0.552564   -0.945615 
O -6.39063  -1.08833  -1.34997    0.0669262   0.321129    0.100497 
O -6.48969  -1.61541   0.721897  -0.256563   -0.284838    0.67003  
C -3.66626  -1.39689   0.638564  -0.423386   -0.1476      0.746177 
C -2.40144  -0.884031  0.799063   0.0630357  -0.230466    0.0510829
C  2.47821   0.641962  0.534214   1.0438      0.185805   -0.428382 
C  3.80613   0.986257  0.533639   0.77613    -0.0581145  -0.0945321
H  6.92499  -0.316791 -1.77632    0.126852   -0.205893   -0.190336 
H  7.88688   0.892538 -0.912765   1.02982     0.0625653   0.105429 
H  6.50809   1.40787  -1.85893    0.150051   -0.314218    0.173325 
H  6.60236   2.17867   1.15345   -0.069705   -0.560076    0.157374 
H  6.21957   0.627578  2.04056   -0.337542    0.245524    0.0623261
H  7.70136   0.784521  1.18231    0.789352    0.00859662  0.108288 
H  5.04851  -1.76354  -0.931354   0.177374   -0.117555   -0.472492 
H  2.66478  -2.31297  -1.05237    0.210215    0.43677    -0.198911 
H  0.330659 -1.50191   0.106514  -1.18592    -0.311749    0.0582424
H -0.336979  1.45766  -0.167478   0.732357    0.827312   -0.748801 
H -2.7826    2.13045  -0.754247   0.0174093  -0.408805    0.0872221
H -5.06874   1.21025  -0.96362   -0.0767454   0.234943   -0.0229731
H -3.95663  -2.35839   1.06914    0.188369    0.28949    -0.248128 
H -1.66605  -1.48227   1.31997    0.0171824   0.0322241  -0.110925 
H  1.75401   1.29629   0.978987   0.00931657  0.189745    0.176338 
H  4.10601   1.91696   0.970038   0.134086    0.266804    0.310372 
36
Energy=-232.344098923 Properties=species:S:1:pos:R:3:forces:R:3
C  2.94883  -5.41681  -0.797058   0.167893   -1.05093    0.129041 
N  1.7439   -4.88253  -0.263485  -0.819673   -2.03385    0.112311 
C  1.05447  -5.77371   0.639334   0.0999095   0.327973   0.323285 
C  1.50661  -3.55523  -0.23777   -0.738221    2.4269    -0.418589 
C  1.39025  -2.82563  -1.44963   -0.226574   -0.387262   0.885005 
C  1.12578  -1.47566  -1.4524    -0.60556     0.706452  -0.76194  
C  0.870978 -0.765267 -0.289688   1.58348    -0.332674   1.16628  
C  0.739851  0.677275 -0.049765  -0.194473    1.5946    -1.17771  
C  1.57994   1.75675  -0.0127543 -2.37552    -2.91687    1.91627  
C  1.01878   3.0892    0.289559   0.56821     1.28336   -0.779585 
C  0.619333  3.80466   1.44965    0.278299   -1.05159   -0.510101 
C  0.403466  5.16768   1.37915    0.391091    0.0795141 -0.469878 
C  0.646608  5.87988   0.191243  -0.245278   -1.43951    0.711416 
N  0.512844  7.27478   0.194828   0.227541    0.863656  -0.960126 
O  1.26094   7.90948  -0.529567   0.0409234  -0.117253   0.0725987
O -0.370192  7.76921   0.848842  -0.387152    0.180664   0.661511 
C  0.947498  5.18101  -0.969181  -0.19616     0.548777  -0.445785 
C  1.09085   3.81543  -0.912753   0.0746337   0.322545   0.0383088
C  0.904694 -1.48706   0.912322   0.231899   -0.0485135 -0.459061 
C  1.22409  -2.82098   0.936274   0.250361   -0.644815  -0.432677 
H  3.79622  -5.06481  -0.221687   0.549427    0.0977186  0.0683761
H  3.02092  -5.12743  -1.81179    0.481229    0.354816  -1.13226  
H  2.96124  -6.53306  -0.77136   -0.232754    0.799713   0.0736958
H  0.499332 -6.61555   0.159629   0.68501     0.602259   0.0405655
H  1.76918  -6.12302   1.37794    0.056821   -0.638196   0.210245 
H  0.355106 -5.16596   1.17461   -0.782993    0.106604   0.319832 
H  1.37573  -3.37171  -2.369      0.371471   -0.095369  -0.344414 
H  0.941359 -0.96158  -2.40524    0.399574   -0.223188   0.30963  
H -0.332651  0.863815 -0.0460868 -0.075022    0.591317   0.27731  
H  2.62665   1.57571   0.0787492  0.503505    0.288375  -0.277798 
H  0.477649  3.29156   2.40307    0.138055    0.107091  -0.386818 
H  0.155518  5.73925   2.25452   -0.154835   -0.0152338  0.188558 
H  1.01722   5.72881  -1.91219    0.115591   -0.208012   0.344617 
H  1.33405   3.28563  -1.82391   -0.00736247  0.0113959  0.0541435
H  0.733144 -0.959409  1.83025   -0.0783694   0.0552652  0.279142 
H  1.31086  -3.32185   1.87871   -0.0949814  -0.145742   0.374599 
36
Energy=-231.920898867 Properties=species:S:1:pos:R:3:forces:R:3
C  5.68295   -1.10307   3.73261    0.947975  -0.232207   0.236844  
N  5.37475   -1.13127   2.34473    2.29601   -0.0958381 -0.0943952 
C  6.22121   -2.01634   1.58064   -0.328692  -0.307534  -0.0788995 
C  4.16606   -0.757194  1.878     -1.97761    1.04457   -0.950966  
C  3.72372    0.582811  2.03026    0.0329424 -0.944566  -0.218031  
C  2.50543    0.996463  1.5434    -0.73202    1.24539   -0.61282   
C  1.67877    0.164998  0.80396    0.263161  -2.5161    -2.57854   
C  0.44137    0.288636 -0.0189824 -1.82498    2.56303    0.264548  
C -0.0257483  0.13082  -1.29542    2.35885   -0.0257431  0.964394  
C -1.2111     0.496882 -2.06824   -2.16171    0.315245   1.81379   
C -2.40949   -0.206411 -1.77415    0.187131   0.333735  -0.294451  
C -3.62707    0.305769 -2.17982   -0.012745   0.585754   0.161533  
C -3.71169    1.55683  -2.81632    1.04085   -1.32333    0.313662  
N -4.97081    2.078    -3.14162   -0.981003   0.670325   0.572038  
O -5.8061     2.14822  -2.25584    0.124098  -0.32727   -0.0729093 
O -5.14451    2.48123  -4.26374    0.0121873  0.211125  -0.709225  
C -2.54474    2.20821  -3.18981   -0.250823  -0.0229986 -0.704057  
C -1.33129    1.66062  -2.84889    0.853515  -0.193534   0.402887  
C  2.13594   -1.14125   0.576676   0.786422  -0.0966648  0.702274  
C  3.32147   -1.5856    1.10487    0.54461   -0.0650319  0.648078  
H  5.19087   -1.92467   4.23842   -0.192033  -0.27896    0.484401  
H  5.37651   -0.168206  4.12087   -0.458795   0.865285   0.737178  
H  6.77937   -1.19516   3.92288   -0.699488   0.0465607 -0.350325  
H  7.30849   -1.96762   1.83051   -1.04528    0.0807099  0.135558  
H  5.82511   -3.02292   1.67151    0.464292  -0.685391   0.129405  
H  6.09551   -1.74491   0.553256   0.15062    0.193321  -0.809485  
H  4.41593    1.30338   2.4114     0.0297789  0.211141   0.473772  
H  2.2373     2.06059   1.58743    0.128232  -0.397347   0.210859  
H -0.201681   0.789816  0.702389  -1.06274    0.235324  -0.410099  
H  0.636674  -0.273973 -2.02623    1.18991   -0.477808  -0.278221  
H -2.38441   -1.15276  -1.22995    0.088735   0.432953  -0.165183  
H -4.55036   -0.178857 -1.92075   -0.130986  -0.211828   0.00934731
H -2.61739    3.11939  -3.78871    0.117137  -0.286858   0.33235   
H -0.430663   2.18453  -3.13944    0.0437901  0.0105188  0.117425  
H  1.50756   -1.81411   0.0263757  0.0378835 -0.213673  -0.202048  
H  3.60311   -2.60999   0.971081   0.160783  -0.342309  -0.180688  
36
Energy=-232.166294013 Properties=species:S:1:pos:R:3:forces:R:3
C  6.42575    1.86373    1.8918     0.502751   0.421917    1.0205    
N  5.06995    2.23183    2.11149    0.315559   0.709941    1.56125   
C  4.85825    3.61961    2.4506    -0.215601   0.16622    -0.387107  
C  4.04543    1.50174    1.62565   -1.93033   -1.51712    -0.459266  
C  3.83533    0.173302   2.07905   -0.274081   0.813016   -0.340624  
C  2.78482   -0.5853     1.61718   -1.03247   -1.13188     0.58333   
C  1.82341   -0.0787627  0.756607  -0.68613    2.40062    -3.08107   
C  0.636791  -0.561922  -0.0147508 -0.0425195 -2.35669     1.72773   
C -0.0110434 -0.478701  -1.21715    1.30338    0.385474    3.15727   
C -1.17424   -1.2828    -1.49649   -0.802362  -0.371668   -0.705304  
C -2.16851   -1.80015   -0.624133   0.771181   0.263107   -0.212776  
C -3.27245   -2.4486    -1.14396   -0.201343   0.410712   -0.610617  
C -3.47179   -2.54103   -2.53291    1.45281    0.578665    1.04048   
N -4.6454    -3.11258   -3.04189   -0.983135  -1.39104    -0.153187  
O -4.63037   -4.31768   -3.22826    0.115556   0.220709   -0.0701379 
O -5.61232   -2.41611   -3.22059   -0.200286   0.470542   -0.0987015 
C -2.46578   -2.12204   -3.39195   -0.205464  -0.441383   -0.398235  
C -1.33466   -1.54227   -2.86948   -0.101595   0.327093   -0.0325568 
C  1.97202    1.258      0.359211   1.20836    0.318827    0.24652   
C  3.04575    2.00917    0.765143   0.623472   0.220449    0.36659   
H  6.83985    2.43598    1.07079    0.314238   0.0917782  -0.421769  
H  6.45482    0.824946   1.69508    0.192481  -1.02312    -0.417443  
H  7.06435    2.04684    2.78929   -0.441924   0.00591195 -0.38891   
H  3.95206    3.83628    3.06611    0.773541  -0.538014   -0.346122  
H  5.76278    4.0178     2.89963   -0.107478  -0.0743524   0.416264  
H  4.75679    4.11685    1.50855   -0.293971   1.1057     -0.634852  
H  4.43063   -0.183152   2.89281    0.423825  -0.314038   -0.00436678
H  2.59099   -1.57046    2.06225    0.348262   0.224809   -0.293319  
H  0.267309  -1.27879    0.716454  -0.909776  -0.749339   -0.519711  
H  0.288585   0.285765  -1.89728    0.157449  -0.0377641  -0.684583  
H -2.07375   -1.69438    0.458544   0.0117427  0.0318449  -0.446699  
H -4.06453   -2.79876   -0.508     -0.0157005 -0.104023    0.241986  
H -2.57606   -2.30607   -4.46348    0.0781496  0.210701    0.366309  
H -0.563133  -1.21284   -3.55231   -0.0192981 -0.00518205  0.0466289 
H  1.25543    1.67076   -0.323844  -0.0589987  0.252336   -0.0434362 
H  3.16402    3.00267    0.383634  -0.0702952  0.425242   -0.024073  
36
Energy=-232.585004833 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86442    0.910085  0.66552   -0.488528    1.57443     -0.970972  
N  6.12208   -0.164872  0.103595   1.46426    -0.353419    -0.390237  
C  6.8834    -1.38734   0.0104719  0.056875   -0.34701      0.498196  
C  4.77401   -0.201763  0.110693  -2.16726     0.0561486   -0.369915  
C  4.02791    0.770145 -0.605682   0.135006   -0.600383     0.314471  
C  2.65285    0.742203 -0.634013  -0.0671265   0.583053    -0.952695  
C  1.91731   -0.274917 -0.0458706 -0.251699   -0.081736     0.268477  
C  0.475983  -0.339009 -0.0261156 -1.72537     0.175728    -0.191387  
C -0.446117   0.64367  -0.263739  -0.346885    1.21635      1.63645   
C -1.92393    0.833698  0.0147345  0.756291   -2.39242     -1.52706   
C -2.76501    1.6442   -0.793293   0.515891   -0.0989145    0.402787  
C -4.10741    1.33954  -0.913926  -0.00839464 -0.403934     0.239465  
C -4.64733    0.190324 -0.309576   1.30325     0.825251     0.181981  
N -5.98953   -0.154009 -0.516259  -1.17291     0.594443    -0.265487  
O -6.82536    0.689337 -0.238061   0.118067    0.0227563   -0.00843825
O -6.25133   -1.22898  -0.993583   0.0486329  -0.732642    -0.0164671 
C -3.85856   -0.555959  0.554385  -0.398759   -0.11393      0.457729  
C -2.54063   -0.208478  0.730068   0.144982   -0.190792     0.0698283 
C  2.64209   -1.2869    0.600308  -0.0346683   0.348809    -0.0486279 
C  4.01045   -1.24209   0.686896   0.323248    0.433221    -0.0792    
H  7.90504    0.858746  0.369735   0.0842873  -0.000847991 -0.0341342 
H  6.75627    0.861321  1.71649    0.26808     0.189558     1.46725   
H  6.46736    1.90144   0.339341   0.183769   -0.600458     0.103957  
H  7.90481   -1.32762   0.457847  -1.01238    -0.00382204  -0.142635  
H  6.29698   -2.19583   0.43569    0.391363   -0.305535     0.283517  
H  6.98053   -1.61364  -1.03085    0.352884   -0.264272    -0.862184  
H  4.55866    1.44856  -1.23949    0.188086    0.487777     0.0772729 
H  2.10975    1.44606  -1.27885    0.341788   -0.128556     0.416782  
H  0.111251  -1.34625   0.167567  -0.126737    0.104949     0.108375  
H -0.0977075  1.6467   -0.360104   0.929907    0.592794    -0.649114  
H -2.36585    2.51124  -1.32364   -0.0443898  -0.41623      0.129024  
H -4.75141    1.90388  -1.56294   -0.0417618   0.24326     -0.0532406 
H -4.3171    -1.37609   1.11237    0.274099    0.197571    -0.269577  
H -1.93625   -0.805064  1.40003    0.02268     0.0310287   -0.0796973 
H  2.09898   -2.07552   1.08357   -0.0540562  -0.290813     0.100966  
H  4.52444   -1.99392   1.25006    0.03749    -0.351416     0.154547  
36
Energy=-232.054016232 Properties=species:S:1:pos:R:3:forces:R:3
C  7.01628   1.0626     0.700571   -0.818822  -0.736076   1.42695   
N  5.9443    1.32203   -0.197335    1.13413    0.970061  -0.893965  
C  6.3835    1.72843   -1.5114     -0.293589  -0.255322  -0.0919411 
C  4.69978   0.838918  -0.00632584 -2.52941   -0.398854   0.523318  
C  3.94446   1.23592    1.12784     0.425855  -0.423673  -0.842744  
C  2.6645    0.776312   1.33482    -1.34751    0.427041   0.492174  
C  2.00406  -0.0243896  0.416039    0.0763257  0.300103  -2.88549   
C  0.601865 -0.465086   0.23959    -1.35519    0.432307   1.97493   
C -0.536086 -0.0499037 -0.39687     3.00294    0.0363892  3.151     
C -1.83386  -0.537619   0.0829271  -1.32997   -0.630463  -1.25608   
C -2.61317  -0.3715     1.25865     1.10539    0.0998357 -0.524139  
C -3.92588  -0.802333   1.28262    -0.0852905  0.0881781 -0.633201  
C -4.53465  -1.33715    0.133343    1.41402    0.395843   0.755356  
N -5.89611  -1.66617    0.175814   -0.853829  -0.412329  -0.960227  
O -6.555    -1.45207   -0.827804    0.135513   0.0806021  0.0540752 
O -6.32936  -2.20436    1.16302    -0.17634   -0.0381071  0.759273  
C -3.7599   -1.58835   -0.990138   -0.506906  -0.466392  -0.307859  
C -2.43455  -1.2251    -0.98698    -0.426381   0.0887594 -0.0357198 
C  2.7081   -0.362897  -0.748734    0.68983    0.119346   0.41094   
C  4.00516   0.0396928 -0.942308    0.736257   0.0777827  0.41592   
H  7.10859   1.85609    1.43191     0.302865   0.263374   0.297912  
H  7.90312   0.949901   0.135386    1.06145    0.0220803 -0.332143  
H  6.85564   0.10685    1.25517    -0.0195407  0.523593  -0.229924  
H  6.62308   2.81258   -1.63057    -0.0254274 -0.741135   0.444667  
H  7.21342   1.09162   -1.80134     0.494124   0.235118  -0.292378  
H  5.58101   1.48217   -2.17499    -0.467722   0.262968  -0.686945  
H  4.33832   2.01008    1.7517      0.256345  -0.0565318  0.462955  
H  2.07133   1.18072    2.16596     0.381538  -0.23822   -0.17293   
H  0.513063 -1.25803    0.980144   -0.800054  -0.292745   0.00316943
H -0.46773   0.788398  -1.0521     -0.304424   0.211706  -0.45141   
H -2.18873   0.0932368  2.15096    -0.0715161 -0.110063  -0.4055    
H -4.55162  -0.637299   2.14032     0.0207689 -0.0254881  0.244246  
H -4.21109  -2.11313   -1.83587     0.152345   0.30424    0.231714  
H -1.84576  -1.41951   -1.87331    -0.0233312  0.0116517  0.0533545 
H  2.23048  -0.999581  -1.46772    -0.0624482 -0.0406269 -0.305344  
H  4.53446  -0.298177  -1.80965     0.108013  -0.084953  -0.394019  
36
Energy=-231.989384294 Properties=species:S:1:pos:R:3:forces:R:3
C -2.50491   0.363499   4.41539  -0.223315    -0.964216   -1.42146  
N -1.30862   1.06824    4.10728   0.444636     0.505028    1.25992  
C -0.607751  1.61617    5.24432   0.443101    -0.435336    0.0788668
C -0.627655  0.880234   2.95852   1.03728      0.0804267  -2.50547  
C -1.22647   1.19818    1.71161   0.647841     0.00544914  0.771553 
C -0.546234  1.03774    0.526746 -1.35172e-05  0.605958   -1.10818  
C  0.782009  0.644081   0.479069  0.0980645   -1.88142     0.911517 
C  1.64054   0.248143  -0.646313  0.521043     0.224258   -2.61513  
C  1.78467  -0.84568   -1.45574   0.910885    -0.89481     1.51858  
C  2.78167  -1.29866   -2.50297  -0.932236     2.57049    -0.547657 
C  2.42661  -2.14148   -3.58963   0.0138706    0.174349    0.756457 
C  3.1101   -2.04805   -4.78692   0.273802     0.411385    0.133384 
C  4.10761  -1.07556   -4.97849  -0.957725    -0.880265    1.19719  
N  4.70541  -0.956305  -6.2402    0.667714     1.07939    -0.857822 
O  4.65375   0.132053  -6.78795  -0.0957265   -0.115954    0.18234  
O  5.29681  -1.90667   -6.68628   0.0177411   -0.693176   -0.221992 
C  4.52522  -0.310368  -3.89885   0.686522    -0.0113863  -0.232167 
C  3.89238  -0.45582   -2.6877   -0.0748312    0.130037    0.170914 
C  1.41367   0.400717   1.70737  -0.478952    -0.0693537  -0.124748 
C  0.732004  0.500178   2.89369  -0.716041     0.147102    0.27373  
H -3.3688    0.872665   4.00618  -0.434928     0.111191    0.0180075
H -2.57304   0.265874   5.46631  -0.461465    -0.111403    0.959549 
H -2.48585  -0.668503   3.98943  -0.0333965    0.494894    0.101727 
H  0.463225  1.30835    5.31676  -0.80026      0.455769   -0.107014 
H -0.726541  2.69475    5.27478   0.361751     0.319418   -0.184335 
H -1.12848   1.24094    6.1005    0.0980948   -0.138101    0.908852 
H -2.17257   1.69668    1.71773  -0.476765    -0.199007   -0.0517005
H -0.999899  1.38775   -0.410203 -0.0271739   -0.410975    0.378362 
H  2.1639    1.16161   -0.923351  0.534646    -0.0898933  -0.403891 
H  1.35097  -1.76636   -1.13791  -1.26329     -0.354948    0.411317 
H  1.61741  -2.86834   -3.49356   0.202574     0.387146    0.0134133
H  2.82358  -2.63491   -5.64012  -0.0739058   -0.246752   -0.0362014
H  5.38072   0.357793  -4.02492  -0.407712    -0.119       0.0845947
H  4.22341   0.153898  -1.85782  -0.0852512   -0.007247   -0.0308164
H  2.43506   0.0733797  1.70076   0.282541    -0.055735    0.0950747
H  1.22711   0.236685   3.80585   0.300873    -0.0233035   0.223246 
36
Energy=-233.077637912 Properties=species:S:1:pos:R:3:forces:R:3
C  2.43344   -5.33362   -0.79876   -0.731219     0.373061  -0.299857  
N  3.07506   -4.44214    0.134662   2.28867     -2.67817   -1.06818   
C  3.47865   -5.11062    1.32796   -0.0178665   -0.537847   0.723954  
C  2.70828   -3.13579    0.121545  -0.79146      2.20013   -0.237922  
C  1.4358    -2.73694    0.565715   0.36         0.521711   0.273558  
C  1.03241   -1.4219     0.434721   0.282608    -0.640602   0.190431  
C  1.88427   -0.46577   -0.0735904  0.964059     0.864314  -0.155957  
C  1.55835    0.938986  -0.133149  -0.731725     0.347131   0.195787  
C  0.322355   1.42977    0.114916   0.0712359    0.124968  -0.723825  
C -0.0902734  2.81799   -0.0430777 -0.429402    -0.314499   0.107612  
C  0.725423   3.84277   -0.541401   1.01975      0.261522   0.223744  
C  0.291866   5.14877   -0.613996  -0.997387    -0.228133   0.219078  
C -1.03944    5.43828   -0.267165   0.381045    -0.761176   0.102804  
N -1.48922    6.76646   -0.250164  -0.475969     1.13506    0.240587  
O -0.724905   7.64658   -0.621866  -0.186795    -0.288128  -0.00564981
O -2.61384    6.99326    0.186339   0.465459    -0.154666  -0.293873  
C -1.89687    4.42122    0.166504  -0.0703777    0.0413906  0.0170838 
C -1.43217    3.13953    0.28912    0.978205     0.012178  -0.361479  
C  3.17979   -0.818218  -0.484258  -0.254578    -0.765331   0.149268  
C  3.56341   -2.15019   -0.429506  -0.0639344   -0.255994  -0.479988  
H  2.34521   -4.90789   -1.77686    0.415331     0.56878   -0.770116  
H  1.42608   -5.36097   -0.46077   -1.5363      -0.966073   0.183809  
H  2.83472   -6.33999   -0.940531   0.302287     0.385704   0.572182  
H  3.49501   -6.22295    1.24986   -0.092118     0.889837  -0.302975  
H  4.47184   -4.79452    1.59791    0.588369     0.155625   0.263249  
H  2.81516   -4.86659    2.1497    -0.298448     0.032378   0.553222  
H  0.775686  -3.3808     1.12744    0.0967314   -0.395417  -0.307103  
H  0.0750129 -1.13831    0.79542   -0.579289     0.0996168  0.178811  
H  2.37466    1.61296   -0.370384  -0.121517    -0.104392   0.0294984 
H -0.488521   0.712394   0.281879   0.292231     0.484232   0.15023   
H  1.79304    3.70093   -0.779646  -0.75139     -0.307991   0.0868645 
H  0.921199   5.96286   -0.91458    0.188627     0.0713748 -0.12177   
H -2.92427    4.62682    0.42937    0.0713144    0.256867  -0.0442759 
H -2.07333    2.36361    0.647818  -0.226352    -0.238038   0.114603  
H  3.83943   -0.0373203 -0.843351  -0.000203866 -0.25943   -0.0498753 
H  4.49603   -2.45789   -0.926922  -0.409601     0.0700025  0.646469  
36
Energy=-232.513555518 Properties=species:S:1:pos:R:3:forces:R:3
C -1.25458   1.50854    -4.78722  -0.401229    0.135655   0.495992 
N -1.00681   0.153117   -4.3629    0.891044   -0.0401492 -2.88572  
C -1.99483  -0.774117   -4.80767  -0.00201813 -0.934983   0.0152854
C -0.324817 -0.0180471  -3.20237   1.33182    -0.156908   2.10398  
C -0.914923  0.288986   -1.96419   0.345238   -0.577648   0.148478 
C -0.170225  0.22448    -0.802096 -0.319917   -0.0932863 -0.500466 
C  1.14081  -0.198623   -0.822157  1.11327    -0.601583  -0.188107 
C  1.94472  -0.398318    0.359895 -0.0177073   0.340314   1.61255  
C  1.65087   0.171047    1.55135  -1.59074     1.42676    1.30803  
C  2.22749   0.155748    2.92334   1.75073    -1.45326   -1.80978  
C  1.83768   0.622783    4.18579  -0.965705    0.906631  -0.486063 
C  2.6863    0.584107    5.27078   0.985393   -0.589134  -0.555503 
C  3.94229  -0.0301904   5.12377  -0.810528    0.350852  -0.652401 
N  4.85625  -0.00429919  6.18718   1.30564    -0.23032    0.914805 
O  4.90246   0.98537     6.90507  -0.362175   -0.374259  -0.277244 
O  5.61125  -0.963568    6.31569  -0.413632    0.415824  -0.151241 
C  4.32901  -0.568366    3.8915    0.220314   -0.218533   0.223092 
C  3.49713  -0.468241    2.80906  -0.319415    0.263508   1.17541  
C  1.75009  -0.558454   -2.03481  -0.714051    0.235116  -0.321805 
C  1.03323  -0.420392   -3.21438   0.125308    0.440716  -0.202388 
H -0.732362  2.23879    -4.20436   0.858617    0.150664   0.449873 
H -2.26708   1.65584    -4.4993   -1.54109     0.807522  -0.338634 
H -1.09271   1.78194    -5.83267   0.0192035  -0.68069   -0.0579527
H -1.69056  -1.84511    -4.74405   0.18062     0.800042   0.127858 
H -2.88499  -0.658872   -4.21307  -0.929835   -0.116906   0.3639   
H -2.2574   -0.586674   -5.84254   0.0908367   0.132909  -0.206461 
H -1.97325   0.462596   -1.83914  -0.00445156  0.291567  -0.423088 
H -0.641322  0.440854    0.124396 -0.270702    0.161961   0.55843  
H  2.80208  -1.05653     0.267293 -0.196901    0.0135665 -0.180974 
H  0.819058  0.883007    1.58642  -0.143828   -0.26542   -0.462287 
H  0.893007  1.16411     4.36256   0.342009   -0.504072  -0.475041 
H  2.44255   1.00728     6.22507  -0.20625     0.0775957  0.118918 
H  5.28765  -1.04994     3.76497   0.0898102   0.0787634  0.287997 
H  3.79849  -0.850839    1.85796   0.22852    -0.0572095 -0.0152594
H  2.76976  -0.924102   -2.01337  -0.126925    0.121309  -0.198267 
H  1.56303  -0.513143   -4.17489  -0.541281   -0.256913   0.484087 
36
Energy=-232.808630993 Properties=species:S:1:pos:R:3:forces:R:3
C  5.60009   3.36692  -0.603228  -0.818282    0.240507    0.226537  
N  5.61829   2.11269   0.109077   2.3731      1.3156      0.0213319 
C  6.87931   1.45748  -0.0104598  0.364899   -1.35383     0.148569  
C  4.45282   1.42374   0.199885  -2.31814    -1.13634     0.0107675 
C  3.85515   0.859262 -0.940178  -0.126128   -0.438097    0.49106   
C  2.61059   0.265404 -0.852966   0.347422    0.145984    0.0910362 
C  1.95863   0.158536  0.35607    0.12203    -0.282289    1.40849   
C  0.721417 -0.552863  0.577547  -1.1017     -0.282157   -1.07028   
C -0.302499 -0.481805 -0.303722  -0.0343274   0.507054    0.649983  
C -1.6333   -1.04832  -0.126996  -0.205392   -0.00381176 -0.436101  
C -2.13269  -1.53889   1.08701    0.606855   -0.533717    0.609138  
C -3.36991  -2.13902   1.17648   -0.608686    0.295037   -1.07834   
C -4.18905  -2.17044   0.0343246  1.39559     0.177947    0.00584476
N -5.40324  -2.87172   0.0736984 -2.07125    -0.335133   -0.116376  
O -5.56367  -3.82998  -0.669901   0.398637    0.545345    0.33474   
O -6.28348  -2.43905   0.811748   0.669339   -0.323538   -0.133508  
C -3.74289  -1.62404  -1.174     -0.23341    -0.309646    0.0716558 
C -2.48761  -1.08494  -1.25979    0.539086    0.107931    1.09527   
C  2.5459    0.66928   1.52462    0.68225     0.209198   -0.531587  
C  3.75836   1.33678   1.43134   -0.00169457  0.565164   -0.0545923 
H  5.70247   4.184     0.0805784  0.484514    0.675642    0.781779  
H  4.59321   3.45768  -0.931442  -0.944237    0.363655   -0.966827  
H  6.30422   3.56086  -1.41593   -0.0246498  -0.664178   -0.0149579 
H  6.81739   0.359819 -0.197408  -0.240943    0.564921    0.113893  
H  7.42771   1.89076  -0.829462   0.388037    0.0466345  -0.387075  
H  7.4673    1.58642   0.89103    0.273635    0.0291647   0.377969  
H  4.36735   0.748466 -1.88421    0.20271     0.48634     0.0460402 
H  2.1867   -0.172655 -1.7222    -0.350281   -0.279305   -0.53322   
H  0.639679 -1.18109   1.45819    0.06639     0.20257    -0.0718753 
H -0.207644  0.216541 -1.14238    0.0480652  -0.499462    0.142138  
H -1.52783  -1.5975    2.00754   -0.140761    0.354173   -0.724561  
H -3.7409   -2.59377   2.07354    0.0416012   0.00865779  0.263244  
H -4.3636   -1.63403  -2.05805   -0.145286   -0.144579    0.121034  
H -2.12954  -0.69263  -2.18698    0.0884585   0.135664   -0.30222   
H  2.02655   0.535579  2.46605    0.173462    0.180036   -0.0855743 
H  4.12406   1.90329   2.30151    0.0990895  -0.57114    -0.503432  
36
Energy=-232.515703363 Properties=species:S:1:pos:R:3:forces:R:3
C -1.45767   1.16928    4.9212   -0.405163   0.0792791  -0.412858 
N -1.22253  -0.0913282  4.25752  -1.41263    0.0669863   2.5188   
C -0.893289 -1.1343     5.17271   0.962481  -0.693842    0.0205316
C -0.681456 -0.0231218  3.01502   1.22908    0.258492   -2.453    
C  0.626286  0.453866   2.82039  -0.126178  -0.496183   -0.356877 
C  1.12058   0.630956   1.5423   -0.269698  -0.407604    0.536628 
C  0.371247  0.288418   0.43803  -0.242217  -0.857751   -0.0601124
C  0.961557  0.347008  -0.881076  1.06388   -0.264233   -1.72442  
C  2.15696  -0.162861  -1.25677   0.748587   0.987764    1.66125  
C  2.97399  -0.0933725 -2.48418  -1.45575   -0.14219    -1.37185  
C  4.05498   0.746093  -2.78521  -0.204525   0.683199    0.887563 
C  4.54756   0.868483  -4.06633  -0.430286  -1.14164    -0.842537 
C  4.00893   0.0534608 -5.07731  -0.735963  -0.00403514  1.3125   
N  4.41182   0.20537   -6.41209   0.831241   0.639405   -1.92371  
O  5.55528  -0.116415  -6.70515  -0.503306   0.0854328   0.278631 
O  3.62894   0.707893  -7.21291   0.300416  -0.569348    0.77469  
C  2.97599  -0.845233  -4.78912   0.251016   0.112124   -0.363435 
C  2.4586   -0.910998  -3.52354   0.727676   0.720238    0.636788 
C -0.92206  -0.235064   0.594754  0.311594   0.431597    0.445511 
C -1.45431  -0.341109   1.87138  -0.226087   0.420122    0.263371 
H -2.26717   1.06516    5.61371  -0.497107  -0.411716    0.731303 
H -1.8815    1.76468    4.14943  -0.0365125  1.16701    -0.672041 
H -0.66965   1.70724    5.45367   0.534597  -0.272802   -0.274472 
H  0.197847 -1.24754    5.37331  -0.237322   0.135132   -0.0840121
H -1.37362  -0.942194   6.11697  -0.207068   0.065792    0.293841 
H -1.2434   -2.09335    4.80847  -0.09633   -0.257656   -0.216655 
H  1.33534   0.583591   3.62429  -0.383313   0.233409    0.312055 
H  2.11798   0.97298    1.41843   0.5962     0.309904   -0.167363 
H  0.312731  0.812442  -1.61543   0.113406  -0.0847986  -0.267192 
H  2.81151  -0.561409  -0.473988 -0.436045  -0.0927384   0.270622 
H  4.49013   1.45218   -2.05804  -0.47091   -0.628469   -0.100171 
H  5.31863   1.56206   -4.33755   0.180945   0.146904    0.140568 
H  2.55701  -1.48321   -5.55355   0.122498   0.120687   -0.159849 
H  1.64991  -1.57387   -3.30347  -0.263938  -0.183562    0.058043 
H -1.47151  -0.531186  -0.290851 -0.0682775  0.066065    0.204682 
H -2.5263   -0.563819   1.9859    0.735007  -0.220972    0.103183 
36
Energy=-232.436102165 Properties=species:S:1:pos:R:3:forces:R:3
C  5.6161     1.90937    -2.66884  -0.128338    0.145481  -0.689126  
N  5.10842    0.570618   -2.84801   2.61466     0.265707   0.362337  
C  5.35151   -0.00113427 -4.13166   0.00223303 -0.863883  -0.31928   
C  4.01445    0.254675   -2.11     -2.11694    -0.662462   1.55515   
C  2.75898    0.816083   -2.40015  -0.0041277  -0.660256   0.161466  
C  1.68091    0.579801   -1.5688    0.318667   -0.119557  -0.0853554 
C  1.79514   -0.25507    -0.478769  0.705318   -1.17594    0.216405  
C  0.710417  -0.683585    0.374122 -1.85082     1.04713    0.838598  
C -0.141911   0.213385    0.920996  1.35838     0.0835651  0.402087  
C -1.17828    0.0283419   1.93821  -1.06886    -0.538145  -0.131082  
C -0.989741  -0.56634     3.19307   0.798335   -0.637194  -0.200012  
C -2.04872   -0.879606    4.01727  -1.2111      0.551185  -0.512388  
C -3.34463   -0.501931    3.62426   1.4262     -0.0746771 -0.863343  
N -4.44308   -0.898855    4.40084  -2.09231    -0.0961364  1.09834   
O -4.86559   -2.04257     4.29908   0.62878     0.612396  -0.00943092
O -4.97258   -0.0473467   5.10887   0.485991   -0.482352  -0.445127  
C -3.55339    0.156849    2.40767  -0.288307   -0.0705941  0.492407  
C -2.49679    0.407095    1.5742    1.25128    -0.215851   0.553169  
C  3.022     -0.870964   -0.184268  0.223244    0.453581  -0.697588  
C  4.12777   -0.575771   -0.968147  0.285765    0.450469   0.195759  
H  4.85079    2.6448     -2.53052  -0.94073     0.413177   0.475023  
H  5.97256    2.11993    -3.6478    1.05091     0.83236   -0.607461  
H  6.37741    2.11732    -1.91315   0.0487108  -0.688889   0.0745296 
H  5.55365   -1.0978     -4.12185  -0.175451    0.573175   0.373721  
H  4.49423    0.160231   -4.76275  -0.588932   -0.0486086 -0.734608  
H  6.20713    0.468291   -4.60346   0.16067    -0.0332715  0.0179514 
H  2.54195    1.33868    -3.31973   0.438355    0.25271    0.0223791 
H  0.737011   0.99711    -1.81791  -0.647346    0.278776  -0.0639008 
H  0.562301  -1.74574     0.537692  0.142099    0.131924   0.0555312 
H  0.0823893  1.27757     0.789735 -0.128075   -0.267835  -0.383859  
H -0.0119564 -0.938455    3.54258  -0.375631    0.50089   -0.536723  
H -1.93833   -1.40666     4.94419   0.213942   -0.0634178  0.167327  
H -4.54215    0.45987     2.0955   -0.0810577  -0.117611   0.171831  
H -2.65313    0.883341    0.63051  -0.0618762   0.121273  -0.313611  
H  3.07047   -1.55243     0.656646  0.164006    0.134706  -0.116717  
H  5.12407   -0.898322   -0.628706 -0.557642   -0.0318147 -0.52439   
36
Energy=-232.574327004 Properties=species:S:1:pos:R:3:forces:R:3
C  4.50447    4.11962   1.79664     -0.256772   -0.634366   0.421575  
N  4.4665     3.65366   0.43188      2.1871      2.03648    0.563562  
C  4.76448    4.7007   -0.489354    -0.451192    0.309957  -1.02824   
C  3.59717    2.6553    0.133939    -1.81425    -1.86678   -0.422249  
C  2.20838    2.86466   0.188833     0.178947   -0.393887  -0.533429  
C  1.33648    1.80939   0.000731564  0.274428    0.0350556 -0.0609278 
C  1.80297    0.549305 -0.303922     1.35178    -0.667219  -0.572046  
C  0.990429  -0.591315 -0.660351    -2.28027    -0.850244   0.796906  
C -0.0218789 -0.999188  0.139       -0.364469    1.40104   -0.252139  
C -1.05204   -2.03864  -0.0686394    1.17878    -1.31296   -0.55114   
C -2.38618   -2.01742  -0.496979    -0.192781    1.16731    0.435947  
C -3.13007   -3.17079  -0.62047      0.841031   -0.885789   0.229834  
C -2.49878   -4.40779  -0.401904     0.361555    0.942581   0.463573  
N -3.25119   -5.59176  -0.403562    -0.711474   -1.18912   -0.866993  
O -2.69865   -6.6385   -0.0937691   -0.200449    0.464898   0.0818039 
O -4.41339   -5.53547  -0.79457      0.483766    0.0511408  0.381039  
C -1.14778   -4.46107  -0.041897    -0.101284   -0.250469   0.0680591 
C -0.439699  -3.3029    0.134106    -0.924904    0.418467  -0.350225  
C  3.18252    0.312412 -0.413254     0.0528697   0.918386   0.206893  
C  4.06575    1.34861  -0.147703     0.238414    0.101867   0.510014  
H  5.44039    3.86398   2.24874      1.131      -0.0236765  0.15423   
H  3.81706    3.48405   2.29989     -1.00162    -0.1817     0.937953  
H  4.3274     5.17045   2.03813     -0.368188   -0.0465256 -0.56347   
H  3.86955    5.19694  -0.932631     0.133449   -0.194226   0.207169  
H  5.3365     5.46235   0.012562     0.240713    0.192078   0.131824  
H  5.35643    4.32965  -1.31818      0.162119   -0.16986   -0.302838  
H  1.75901    3.84441   0.252136     0.353373    0.139549   0.366918  
H  0.291263   1.99383   0.0262159   -0.713784    0.0167948  0.0606625 
H  1.17513   -1.09285  -1.6044       0.0135693   0.111405   0.099058  
H -0.131258  -0.512203  1.11414      0.00968719  0.135121  -0.320815  
H -2.96038   -1.08554  -0.63328      0.748943   -0.304238   0.00574054
H -4.17317   -3.17573  -0.867621    -0.173233    0.130991  -0.0928925 
H -0.647023  -5.40408   0.122151    -0.25157    -0.126874  -0.0380183 
H  0.584294  -3.3357    0.437697     0.309645   -0.0364114  0.0702181 
H  3.51691   -0.679706 -0.692113     0.109231    0.1923     0.133337  
H  5.13777    1.12209  -0.0412906   -0.554146    0.368928  -0.370898  
36
Energy=-232.398258892 Properties=species:S:1:pos:R:3:forces:R:3
C  6.00987    1.13363   2.54164   -0.424761  -0.547484   0.106805 
N  5.55742    1.73393   1.31096    2.90661    0.34294   -0.140665 
C  6.15913    3.00868   1.0948    -0.23448    0.897042  -0.991708 
C  4.29976    1.44798   0.889371  -2.43908   -0.683828  -0.55169  
C  3.17676    1.90229   1.60216   -0.0585405 -0.0261931 -0.647733 
C  1.90711    1.50366   1.23027    0.15714    0.0742039 -0.322807 
C  1.70917    0.7076    0.123323   1.11055   -0.0238665 -1.50559  
C  0.437613   0.394743 -0.498504  -2.2573    -1.49218    0.800025 
C -0.167129  -0.784951 -0.228872   0.341449   0.707931   1.17624  
C -1.52188   -1.26474  -0.571198   0.0737727  0.359802  -1.85707  
C -2.74729   -1.27995   0.108505   0.570489  -0.0762119  1.13736  
C -3.89412   -1.78087  -0.468327   0.359122  -0.231049  -1.17564  
C -3.84807   -2.198    -1.8101     0.819458   0.299498   0.557013 
N -4.97311   -2.789    -2.40313   -1.02217   -0.774915  -0.648332 
O -6.02452   -2.79903  -1.77753    0.352419   0.117155  -0.181816 
O -4.84076   -3.31681  -3.50343   -0.0392117  0.392844   0.535765 
C -2.65307   -2.12742  -2.53443   -0.176439  -0.167934  -0.149774 
C -1.50959   -1.68261  -1.92754   -0.681361   0.129135   0.830812 
C  2.80382    0.272633 -0.640737   0.456719   0.367902   0.769426 
C  4.08606    0.603327 -0.227417   0.376664  -0.340302   0.406196 
H  6.5396     0.224029  2.34742    0.802501  -0.684307  -0.434278 
H  5.11568    0.792667  3.00414   -0.814392  -0.195814   1.21382  
H  6.62881    1.70255   3.2396    -0.358049   0.471748  -0.425182 
H  5.76286    3.56764   0.21493    0.0287529 -0.648063   0.484158 
H  6.00382    3.62683   1.96256   -0.0270813  0.724892   0.538278 
H  7.22769    2.90765   0.943148   0.311677  -0.138834  -0.0554703
H  3.22922    2.65869   2.37089    0.414017  -0.236058   0.209219 
H  1.07172    1.87501   1.77004   -0.612358   0.159981   0.341919 
H -0.0690655  1.14168  -1.10036    0.0361175  0.0445616  0.195837 
H  0.405252  -1.53845   0.323068  -0.1111     0.345142   0.118544 
H -2.84732   -1.02092   1.17602    0.460847   0.116756  -0.655363 
H -4.82375   -1.87826   0.0565106 -0.121206   0.0819388  0.189023 
H -2.60373   -2.4372   -3.56812   -0.273602  -0.073424   0.021635 
H -0.587207  -1.65399  -2.46624    0.255083   0.019179  -0.190565 
H  2.61334   -0.319939 -1.52756    0.192756   0.0345857  0.151987 
H  4.94523    0.107687 -0.704954  -0.375013   0.653226   0.149625 
36
Energy=-232.192662796 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88997  -0.185079 -0.419336   0.398754   0.281578   -0.512396 
N  5.95844   0.905265 -0.2427     1.702      0.336987   -0.109389 
C  6.46548   1.97395   0.553917  -0.592231   0.81184     0.910108 
C  4.65181   0.540422 -0.213725  -2.63213   -0.84936     0.0327741
C  4.14037  -0.235592  0.840701  -0.403763   0.38407    -0.205249 
C  2.83987  -0.700339  0.796931   0.535718   0.296068   -0.128534 
C  2.00128  -0.365056 -0.243543  -0.219879   1.30872    -0.0268584
C  0.584425 -0.668077 -0.134949  -1.93648   -0.0772104  -0.502581 
C -0.42442   0.220229  0.0174824  0.32382    2.10711    -0.198172 
C -1.90941   0.154083 -0.0365897  0.759064  -2.66495     0.334346 
C -2.95215   1.04151  -0.334941   0.892542   1.13079     0.254023 
C -4.27543   0.686973 -0.186347   0.0899243 -1.30085     0.424024 
C -4.58287  -0.634229  0.182971   1.09487    0.750989   -0.0131657
N -5.91692  -0.99085   0.428018  -1.62838   -1.00458     0.288871 
O -6.58322  -0.311576  1.19716    0.49883   -0.00632316 -0.541477 
O -6.33963  -2.01278  -0.104631   0.363287   0.537244    0.252338 
C -3.56148  -1.56108   0.418301  -0.446737  -0.213357   -0.092301 
C -2.25151  -1.17542   0.323719  -0.858942   0.782002   -0.381168 
C  2.46317   0.447142 -1.29151    0.273962  -0.242711    0.510616 
C  3.79013   0.851492 -1.29402    0.437189  -0.4215     -0.202302 
H  7.88762   0.151498 -0.226656   0.634878   0.369388    0.434089 
H  6.87878  -0.299768 -1.47597    0.0197639 -1.03266    -1.16916  
H  6.79079  -1.14768   0.0880644 -0.673309   0.183417    0.216686 
H  5.69466   2.51713   1.14927    0.225155  -0.498891   -0.469573 
H  7.19068   1.58554   1.24851    0.397494   0.00545722  0.577953 
H  6.95869   2.71454  -0.0651905  0.163242   0.25937    -0.296013 
H  4.67093  -0.400235  1.76657    0.449581  -0.0733318  -0.254115 
H  2.46772  -1.26764   1.61352   -0.296868  -0.407577    0.488549 
H  0.365753 -1.71349  -0.325116  -0.1615    -0.0886295  -0.0524462
H -0.162438  1.2518    0.276819   0.532701  -0.0781678  -0.378611 
H -2.78751   2.1052   -0.576104   0.341019  -0.702909   -0.014766 
H -5.08849   1.37071  -0.329858  -0.0161751  0.239305   -0.110343 
H -3.78203  -2.58159   0.695491  -0.286248   0.0519241   0.0186996
H -1.46667  -1.87033   0.530894   0.0147862 -0.203392    0.130434 
H  1.76894   0.725361 -2.07542    0.202669  -0.0193569   0.036175 
H  4.20398   1.31874  -2.20082   -0.198615   0.0494992   0.748935 
36
Energy=-232.355295198 Properties=species:S:1:pos:R:3:forces:R:3
C -2.8963    -2.86891  -2.4907    0.165626  -0.53943   -0.53656   
N -1.97765   -1.91597  -3.0657   -2.25356    0.275148  -0.445421  
C -1.8011    -2.01978  -4.47701   0.794846  -0.276936  -0.406678  
C -0.984744  -1.49497  -2.24221   1.89714    0.847926   1.68124   
C  0.0638966 -2.35552  -1.87424   0.242084   0.570394  -0.015103  
C  1.00101   -1.95328  -0.94191  -0.161913   0.0375173 -0.473747  
C  0.965521  -0.686505 -0.401305  0.455019   1.83744   -0.299888  
C  2.06653   -0.095765  0.345389  0.124622   0.0585729  1.49367   
C  1.88881    0.992647  1.12889  -1.24115    2.1727     0.600887  
C  2.69243    1.7655    2.11445   1.60659   -2.22455   -1.1755    
C  2.52811    2.97281   2.80673  -1.02528    0.511748  -0.71579   
C  3.55265    3.5425    3.53106   0.706361  -0.986119  -0.0180618 
C  4.76413    2.83991   3.65416  -0.588305  -0.0840138 -0.767365  
N  5.8645     3.44096   4.28331   0.676804   0.311767   1.27654   
O  6.95035    2.87967   4.22998  -0.343329   0.220194  -0.176014  
O  5.6691     4.46645   4.92901   0.0808406 -0.291533  -0.447377  
C  4.93068    1.59824   3.03114   0.190386  -0.121595   0.0475159 
C  3.92307    1.07497   2.26654  -0.0686043  0.924309   0.793672  
C -0.0401728  0.216969 -0.780191 -0.662496  -0.801076  -0.50229   
C -1.02971   -0.206672 -1.65521  -0.436859  -0.203313   0.365782  
H -2.4173    -3.63222  -1.9131    0.69607   -0.437912   0.816914  
H -3.20737   -3.39171  -3.36229  -1.184     -0.681429  -0.474239  
H -3.75175   -2.53267  -1.89989   0.214272   0.668159  -0.240785  
H -1.04735   -2.77773  -4.79485  -0.129964   0.114701   0.184892  
H -2.73826   -2.29032  -4.93286  -0.337188   0.0128754 -0.227326  
H -1.48557   -1.07218  -4.89834   0.10894    0.2959     0.0343978 
H  0.263131  -3.29299  -2.37152  -0.502158  -0.117046   0.00663776
H  1.79624   -2.61142  -0.693719  0.534062  -0.419257   0.247046  
H  2.99944   -0.648122  0.383622 -0.17118   -0.115919  -0.112923  
H  0.960668   1.56221   1.00982  -0.0779347 -0.525579   0.0996496 
H  1.62841    3.60388   2.71209   0.268906  -0.703943  -0.110045  
H  3.47854    4.50265   4.00199  -0.160102   0.160428   0.0612532 
H  5.85287    1.04314   3.12265   0.125966   0.241684   0.140157  
H  4.05444    0.141178  1.76396   0.170588  -0.136241   0.0413862 
H -0.0188486  1.21839  -0.367174 -0.345839  -0.264975  -0.431474  
H -1.91903    0.425413 -1.80165   0.630743  -0.3306    -0.315055  
36
Energy=-232.641652286 Properties=species:S:1:pos:R:3:forces:R:3
C -2.29332  -2.06891    4.10985   0.0715436   -0.51277   -0.75972  
N -1.62405  -0.815396   3.86774  -0.547285    -0.079318   3.5103   
C -2.34121   0.289176   4.41488  -0.330765     0.983329  -0.526267 
C -0.866476 -0.701247   2.74779   1.34234     -0.123922  -2.13501  
C -1.45838  -0.676102   1.47319   0.444991     0.377682   0.0516944
C -0.670035 -0.680882   0.338426 -0.213121     0.0244001  0.593457 
C  0.704345 -0.648177   0.429214  0.530932     1.05912    0.517091 
C  1.48958  -0.401348  -0.768851  1.30858     -0.104622  -0.504291 
C  2.29441   0.661292  -0.99937  -0.568307    -0.866033   0.409578 
C  3.17586   0.821767  -2.15235  -0.519443     0.723856  -0.489186 
C  3.799    -0.195273  -2.88801   0.180691    -0.753969   0.6431   
C  4.59744   0.0780939 -3.97733  -0.0949067    1.31703   -0.384699 
C  4.70826   1.4092    -4.41591  -0.662907    -0.215994   1.33919  
N  5.57991   1.75067   -5.46027   1.50556      0.0698249 -1.63309  
O  5.27202   1.41452   -6.59568   0.000219309  0.117763   0.564881 
O  6.63695   2.31273   -5.18916  -0.99471     -0.236811   0.0744493
C  4.03912   2.43644   -3.74159   0.33915     -0.020449  -0.174762 
C  3.29802   2.15416   -2.62589   0.118828    -1.1495     0.215624 
C  1.33048  -0.625302   1.68567  -0.627466    -0.0177634 -0.109992 
C  0.547671 -0.700497   2.82842  -0.192154    -0.613239   0.190589 
H -1.60869  -2.89131    4.13524   0.940782    -0.448805   0.278732 
H -2.83694  -2.24109    3.21286  -1.45892     -0.671457  -0.775213 
H -2.93101  -2.17718    4.99049   0.23931      0.668433  -0.191856 
H -2.99365   0.825017   3.6863    0.160801    -0.22358    0.0838841
H -2.97325  -0.0592262  5.21386  -0.154832    -0.0497129  0.265872 
H -1.66104   1.02732    4.82422   0.278178     0.264459   0.0745749
H -2.51618  -0.529265   1.31403  -0.123163    -0.314924   0.376127 
H -1.13759  -0.641056  -0.613908 -0.237474    -0.0166885 -0.658675 
H  1.49181  -1.24466   -1.45127   0.0473966    0.144563  -0.285699 
H  2.21152   1.52105   -0.325597  0.17572     -0.355245  -0.237122 
H  3.80145  -1.25217   -2.57235  -0.361641     0.721527   0.0626336
H  5.14912  -0.673049  -4.50704   0.000813249 -0.269402  -0.020821 
H  4.1086    3.46289   -4.07096   0.148816    -0.0711339 -0.153645 
H  2.80856   2.93775   -2.08903  -0.168179     0.259688   0.132664 
H  2.4113   -0.560497   1.72435  -0.161846    -0.0630917  0.115391 
H  1.03576  -0.878649   3.79894  -0.417532     0.446764  -0.459792 
36
Energy=-233.5064147 Properties=species:S:1:pos:R:3:forces:R:3
C -3.1484    -2.80938   1.98685   -0.334046   1.0852      0.871326 
N -2.22123   -3.28089   0.997302  -2.10612   -1.41529     0.256353 
C -2.79026   -4.30117   0.151181   0.900657  -0.165689   -1.04214  
C -1.23621   -2.46708   0.590935   1.75628    1.24389    -0.537638 
C -1.39475   -1.07037   0.513159  -0.153389   0.128193   -0.142749 
C -0.354985  -0.227309  0.239055   0.648725  -0.0497598  -0.576931 
C  0.937002  -0.74118  -0.0152988  0.114246   0.143399    0.116984 
C  2.09414    0.106853 -0.21201    0.150936  -1.07712    -0.228548 
C  2.06712    1.43661  -0.252431   0.357861   0.872291   -0.157049 
C  3.22165    2.29142  -0.468933  -0.550881  -0.679015    0.174782 
C  4.53714    1.82028  -0.445229   0.268107   0.158795    0.190564 
C  5.60784    2.6607   -0.645013  -0.353504  -0.260137   -0.0267166
C  5.36379    3.98777  -0.906512   0.0634856  1.10808    -0.316338 
N  6.43752    4.92478  -1.04097    0.104991   1.17865    -0.0748681
O  7.55991    4.55383  -0.781533   0.436604  -0.665517    0.0818083
O  6.21167    6.09523  -1.34813   -0.527634  -0.917394    0.0418674
C  4.06361    4.44397  -1.0229    -0.668524   1.30319    -0.210721 
C  2.99487    3.63342  -0.755773  -0.144621   0.0524787  -0.548473 
C  1.09752   -2.12842  -0.0254223 -0.0487206 -0.698836    0.271078 
C  0.0471647 -2.97296   0.298047  -0.232954  -0.112189   -0.0938725
H -2.93979   -3.28529   2.95459   -0.0539121 -0.147443   -0.106416 
H -4.25451   -2.91766   1.81205    1.09788   -0.0392214  -0.374283 
H -2.91659   -1.73871   2.11563   -0.492633  -0.364399    0.350267 
H -2.26192   -4.33004  -0.825368  -0.158324   0.0893418   0.463781 
H -2.68782   -5.29528   0.574976  -0.172493  -0.168996    0.277442 
H -3.83632   -4.07974  -0.0647012 -0.0681926 -0.0888587   0.0879877
H -2.38106   -0.637887  0.601654  -0.031566   0.00343569  0.0944026
H -0.523079   0.835683  0.0868937 -0.0944647 -0.284513    0.287572 
H  3.05253   -0.413664 -0.375122  -0.614449   0.188668    0.18097  
H  1.12311    1.96212  -0.188537   0.0977046  0.0174159   0.0987943
H  4.76056    0.80338  -0.211348  -0.101351  -0.445112    0.0129393
H  6.61311    2.32127  -0.659343   0.586039  -0.320579    0.186233 
H  3.84284    5.47409  -1.32571    0.447052  -0.317672    0.228851 
H  1.985      4.00861  -0.90827    0.245341  -0.117515    0.252445 
H  2.0741    -2.58765  -0.229803  -0.428227   0.387509    0.0885572
H  0.183679  -4.05383   0.368675   0.0601006  0.374711   -0.178261 
36
Energy=-233.243475282 Properties=species:S:1:pos:R:3:forces:R:3
C -2.94064   3.20722  -1.66611   -0.200639   0.665279  -0.859169  
N -2.65213   3.01266  -0.272329  -1.39655    0.757477  -0.381395  
C -3.75264   3.25838   0.628033  -0.69851   -0.269768  -0.352617  
C -1.67903   2.14214   0.0325325  1.94531   -1.46374    0.690945  
C -1.41234   1.00326  -0.750923  -0.36033   -0.017818  -0.117388  
C -0.334364  0.193961 -0.527303   0.295784  -0.0772924  0.653676  
C  0.550801  0.457882  0.542659  -0.0790176 -0.297669  -1.16289   
C  1.74563  -0.36837   0.633806  -0.310047   0.395815   1.90929   
C  2.49072  -0.914214 -0.324068  -0.114523  -0.347871  -0.237529  
C  3.686    -1.70922  -0.100343  -0.519482   0.38142    0.157145  
C  4.20954  -1.96725   1.16944    0.187756   0.154456  -0.0677168 
C  5.35851  -2.70451   1.33957   -0.185201   0.0883245 -0.2548    
C  5.97924  -3.22281   0.228218   0.145013  -0.153776  -0.355131  
N  7.22856  -3.91059   0.353896   1.08911   -1.84254   -0.474565  
O  8.24747  -3.26636   0.460939  -0.27342    0.672497   0.241274  
O  7.26043  -5.13838   0.27124   -0.7368     0.955032   0.0959384 
C  5.41772  -3.05011  -1.02358    0.682681  -0.535282  -1.16986   
C  4.31717  -2.25997  -1.21074   -0.482525  -0.385685  -0.0114363 
C  0.257147  1.53427   1.38257    0.131442   0.316033   0.295498  
C -0.812829  2.37551   1.12065   -0.246256  -0.059939  -0.0743378 
H -3.7419    3.95416  -1.74734    0.122668  -0.181829   0.00735074
H -3.24085   2.347    -2.32617    0.239794   0.40686    0.886362  
H -2.03854   3.67803  -2.09178   -0.238225  -0.317778  -0.188219  
H -4.64272   2.6907    0.282889   0.163988   0.130401   0.126774  
H -3.56823   2.93282   1.64703    0.358516   0.104582  -0.0299601 
H -4.02538   4.31425   0.603763   0.0905297  0.0765767  0.160046  
H -2.11364   0.70418  -1.5167     0.018662   0.170801  -0.0925083 
H -0.206593 -0.732011 -1.08193    0.026216   0.337253  -0.0523231 
H  2.03009  -0.525777  1.68754    0.173643   0.185476  -0.483545  
H  2.17682  -0.850685 -1.3579     0.0823569  0.233583  -0.0225497 
H  3.77038  -1.55074   2.04828   -0.357672   0.125224   0.238752  
H  5.75907  -2.93682   2.29434    0.172874   0.107965   0.677797  
H  5.8393   -3.53391  -1.9123     0.130179   0.166422   0.500652  
H  3.86963  -2.18811  -2.19988    0.196505   0.178895   0.268641  
H  0.899851  1.78127   2.23832   -0.191104  -0.252864  -0.467832  
H -1.00329   3.26366   1.7263     0.137272  -0.406523  -0.0543776 
36
Energy=-232.883597458 Properties=species:S:1:pos:R:3:forces:R:3
C  6.1898     0.110244   2.21547    0.225778   0.948009    0.223498  
N  5.77188   -0.901741   1.28613    1.64689   -0.136587    1.03333   
C  6.54815   -2.11788    1.31932    0.697817   0.016218    0.598215  
C  4.4836    -0.913205   0.914825  -2.42528    0.0399163  -0.904619  
C  3.446     -0.509941   1.77666    0.303061  -0.184209    0.358716  
C  2.15138   -0.383178   1.35844   -0.246291  -0.396312   -0.576527  
C  1.7947    -0.69202    0.0260111  0.128744   1.28628     1.08006   
C  0.420627  -0.330328  -0.333884  -0.387036  -1.68288    -1.25037   
C -0.246731   0.819677  -0.281414   0.206413   1.89302     1.16257   
C -1.59562    1.19543   -0.709248   0.517644  -1.59145    -0.242134  
C -2.20549    2.45189   -0.758311   0.452781  -0.180826    0.43652   
C -3.48532    2.6141    -1.23617    0.199517  -0.314565    0.112854  
C -4.15818    1.51114   -1.70499   -0.412919  -0.347083   -0.345729  
N -5.52163    1.61692   -2.1281    -1.15974   -0.723348   -1.18468   
O -6.32284    2.14916   -1.39364    0.327696   0.518946    0.530906  
O -5.87672    1.10708   -3.19078    0.94388    0.161087    0.637132  
C -3.52907    0.280399  -1.74546   -0.620469  -1.34914    -0.523782  
C -2.28531    0.0951306 -1.2076    -0.469255   0.0587479  -0.814369  
C  2.7939    -1.1738    -0.822381  -0.103215  -0.00522986 -0.438799  
C  4.11201   -1.25592   -0.401696   0.168279  -0.119639    0.336384  
H  7.26882    0.274869   2.09237   -0.142122  -0.128721    0.0233101 
H  6.01223   -0.0167198  3.31915   -0.112974  -0.318346   -0.836803  
H  5.69826    1.04099    1.8857     0.111112  -0.198552    0.364826  
H  7.07919   -2.17695    2.29305   -0.221022   0.00563878 -0.391888  
H  5.95334   -3.02319    1.24884   -0.218225   0.0537098  -0.266852  
H  7.31552   -2.09915    0.54431    0.0165673 -0.156042   -0.162594  
H  3.65082   -0.358685   2.82682    0.188614   0.153702   -0.0245723 
H  1.35471   -0.166978   2.0655     0.249637   0.219961   -0.162997  
H -0.0716295 -1.21468   -0.771652   0.0897917  0.419129   -0.133598  
H  0.182228   1.67295    0.227791   0.766358   0.0635736  -0.00540321
H -1.72267    3.32102   -0.370774   0.504384   0.295558    0.104059  
H -3.95841    3.56114   -1.3091    -0.170375   0.643665    0.198707  
H -4.00797   -0.59305   -2.20299   -0.168152   0.507564    0.203794  
H -1.79753   -0.872726  -1.30344   -0.394565   0.361808    0.188283  
H  2.5756    -1.44335   -1.86453   -0.0685301  0.209596    0.51771   
H  4.91134   -1.5571    -1.0816    -0.424795  -0.0231975   0.154835  
36
Energy=-232.481837752 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7796   -0.42772    0.523081   1.4153    -0.687181   -0.697374 
N  5.99099   0.618137  -0.0702596  1.62569    0.422561    1.26336  
C  6.70675   1.58193   -0.870359  -0.0226509 -0.248491   -0.640677 
C  4.68728   0.365704  -0.255429  -2.56795   -0.189902   -0.131344 
C  4.20864  -0.908862  -0.613719   0.184208   0.100549   -0.410836 
C  2.87581  -1.20579   -0.662804  -0.993313   0.452389   -0.256732 
C  1.90919  -0.213174  -0.38291   -0.88521   -0.747499    2.14038  
C  0.527742 -0.585249   0.136169   0.732163  -0.0722533  -2.24813  
C -0.431247  0.336007   0.183687   0.0885227  0.620421    1.31088  
C -1.86718   0.156584   0.385114   0.0149527 -0.759173    0.072615 
C -2.60766   0.296371   1.56205    0.408785  -0.0620706  -0.147925 
C -3.95381   0.0158988  1.60471    0.145588  -0.00721594 -0.218694 
C -4.58152  -0.378509   0.447348  -0.32325   -0.630215   -0.331497 
N -5.94906  -0.803466   0.442468  -1.40406    0.140824    1.02117  
O -6.64137  -0.460914  -0.489216   0.168582   0.0438938  -0.758804 
O -6.42952  -1.40908    1.40044    1.20252    0.387678   -0.441836 
C -3.87626  -0.430663  -0.740935  -0.593998  -0.33557    -1.3078   
C -2.5249   -0.223622  -0.780016  -0.159902   0.582732   -0.202027 
C  2.36133   1.07904   -0.10712    0.478133   0.487527    0.186382 
C  3.71566   1.35926   -0.015497   0.160224   0.0295888  -0.415899 
H  6.51757  -1.39329    0.0696835  0.203229   0.00163989  0.272271 
H  6.81955  -0.599521   1.63423   -0.556794   0.813517   -0.886897 
H  7.79617  -0.188378   0.168191  -0.0023562 -0.568377    0.593352 
H  6.70268   1.26652   -1.93531    0.0293126  0.0544329   0.178681 
H  6.26422   2.57297   -0.851352  -0.0720025  0.0789118   0.273535 
H  7.75136   1.61984   -0.558565  -0.211894   0.269116    0.0881603
H  4.90443  -1.67184   -0.932182   0.0123835 -0.0356746   0.112759 
H  2.531    -2.16601   -1.03756    0.125447   0.0386496   0.365421 
H  0.248199 -1.65094    0.183017   0.398998   0.603804   -0.0493677
H -0.172849  1.38582    0.233671   0.112806   0.0807468  -0.363241 
H -2.14306   0.567431   2.48367    0.42895    0.252966    0.257597 
H -4.54202   0.141288   2.47894   -0.172359  -0.0555903   0.679144 
H -4.37366  -0.647781  -1.69332   -0.0908688 -0.091735    0.564435 
H -2.00973  -0.219701  -1.73837   -0.0167221 -0.208971    0.361916 
H  1.65817   1.8957     0.105027   0.414762  -0.507969   -0.0404887
H  4.07646   2.34755    0.276063  -0.27722   -0.25406    -0.192489 
36
Energy=-232.976192492 Properties=species:S:1:pos:R:3:forces:R:3
C  2.95909   -5.22025    0.793433  1.01231    -0.888483  -1.0816    
N  3.35093   -4.04963    1.53038  -0.0708952  -1.81519    0.974107  
C  4.62758   -4.12344    2.19834   0.434144    0.106127  -0.412496  
C  2.80247   -2.87995    1.1716   -1.23748     2.25608   -0.289366  
C  2.51655   -2.56003   -0.169256  0.323512   -0.0349108  0.042545  
C  1.82877   -1.43428   -0.525139 -0.198471    1.4704     0.25684   
C  1.40081   -0.514243   0.458919 -0.217238   -0.456909   1.10006   
C  0.522922   0.637866   0.300741 -0.185673    0.175771  -0.871549  
C  0.716274   1.45516   -0.731381 -0.196793   -0.0387854 -0.609974  
C -0.0919952  2.6042    -1.10975  -0.199833    0.0208131  0.415847  
C -1.4582     2.5404    -1.39688   0.157015   -0.0448975 -0.100351  
C -2.18727    3.66995   -1.68875   0.182509   -0.0766034  0.157886  
C -1.55277    4.88885   -1.66144   0.472402    1.01504   -0.00936251
N -2.23114    6.09245   -2.03587   0.0357199   1.11767   -0.574509  
O -3.4378     6.06119   -2.12339  -0.597047   -0.413006   0.165608  
O -1.60051    7.10907   -2.32587   0.196346   -1.09537    0.528081  
C -0.223696   4.97061   -1.2886    0.975224    1.10176   -0.0658687 
C  0.526967   3.84908   -1.06674   0.0618234   0.0517738  0.445464  
C  1.7472    -0.770857   1.78725   0.123036   -0.735179   0.652432  
C  2.40551   -1.93763    2.14279   0.3139     -0.130602  -0.0271572 
H  2.61501   -4.94014   -0.211404 -0.0883486  -0.244889   0.320703  
H  2.20591   -5.95403    1.19349   0.598092    1.0638     0.348139  
H  3.91951   -5.7443     0.653425 -0.536195   -0.535437  -0.269259  
H  5.43249   -3.78737    1.51073  -0.114268   -0.0786087  0.104358  
H  4.69647   -3.48409    3.07289  -0.255891   -0.0357182  0.143677  
H  4.85      -5.15901    2.45904  -0.133725    0.182009   0.243545  
H  2.90834   -3.18016   -0.962742 -0.0963269  -0.0643781 -0.0116779 
H  1.70802   -1.16053   -1.57005  -0.206266   -0.250776   0.158323  
H -0.291813   0.856881   1.01087   0.627188   -0.403186  -0.305214  
H  1.56662    1.31128   -1.38528   0.109649   -0.135084   0.0380911 
H -1.97135    1.60687   -1.45931  -0.00450864 -0.534855   0.174908  
H -3.23042    3.64954   -1.88223  -0.615994   -0.179518  -0.27938   
H  0.278307   5.93724   -1.16523  -0.470457   -0.229941  -0.254845  
H  1.55453    3.94989   -0.723507 -0.225828   -0.144685  -0.257418  
H  1.45485   -0.0862995  2.5949    0.0574296  -0.25848   -0.535539  
H  2.61079   -2.18277    3.18666  -0.0290551   0.264231  -0.315047  
36
Energy=-232.684168114 Properties=species:S:1:pos:R:3:forces:R:3
C -3.19012  -2.52185  -2.4346    -1.22984   -0.0189233 -0.78993   
N -2.46835  -2.84661  -1.23493   -1.21179   -0.933493  -1.14638   
C -2.64696  -4.19975  -0.767207   0.0277313  0.0951346  1.35692   
C -1.33645  -2.16112  -1.01911    2.05919    1.31497    0.736744  
C -0.509335 -1.71977  -2.06938    0.15601   -0.439678  -0.0596436 
C  0.564693 -0.900508 -1.86377    0.780571   0.300514   0.698765  
C  0.910858 -0.486134 -0.557457  -0.801145   2.45792    0.119735  
C  1.66704   0.801907 -0.277581   0.743124  -2.15793   -1.18566   
C  2.30578   0.922882  0.883453   0.444417  -0.0068932  0.332689  
C  3.39826   1.83382   1.18599   -0.515695   0.397402  -0.278013  
C  4.53497   1.97583   0.385525  -0.0411022 -0.120628   0.0399182 
C  5.51904   2.88905   0.685971  -0.310068  -0.134051  -0.0146459 
C  5.35311   3.699     1.78393    0.424498   0.330109   0.593005  
N  6.39924   4.57699   2.21478    0.636338   1.23497   -0.865437  
O  6.27295   5.14607   3.27538   -0.314604  -0.171856   0.629047  
O  7.35046   4.82225   1.47294   -0.722206  -0.841074   0.0840961 
C  4.18969   3.62878   2.528     -0.381348   0.602347   1.34292   
C  3.23914   2.67702   2.28069   -0.250612   0.347013  -0.109282  
C  0.153255 -0.980391  0.506516  -0.638326  -0.377699   0.32404   
C -0.960974 -1.77418   0.283986   0.0885939 -0.450259  -0.0721779 
H -3.72427  -3.42526  -2.75878    0.0630613  0.287599  -0.205426  
H -2.67878  -2.11062  -3.34848   -0.10889   -0.351663   1.17481   
H -3.96553  -1.8058   -2.11421    0.0877602  0.110698  -0.452784  
H -2.95345  -4.18242   0.300218   0.13834   -0.027928  -0.321228  
H -3.44209  -4.71469  -1.29727    0.130337   0.0485809 -0.123681  
H -1.71797  -4.76922  -0.817473   0.0456394 -0.138985  -0.14526   
H -0.673792 -2.089    -3.07153   -0.0968422  0.0549298  0.00473892
H  1.24382  -0.65548  -2.67624   -0.3351     0.189484   0.0485018 
H  1.92346   1.48694  -1.10282   -0.259969  -0.642601   0.329425  
H  2.00444   0.324194  1.73324    0.154158  -0.136751  -0.0598084 
H  4.70889   1.33926  -0.453061  -0.252796  -0.327174  -0.39566   
H  6.37671   3.03418   0.0782238  0.579407  -0.141334  -0.3629    
H  3.99104   4.32844   3.34813    0.442357  -0.202814  -0.317365  
H  2.31215   2.68314   2.85036    0.300686  -0.18258   -0.103265  
H  0.381615 -0.705151  1.54501   -0.209408  -0.0566179 -0.634981  
H -1.60355  -2.10026   1.10415    0.377515   0.0892555 -0.171829  
36
Energy=-232.565160475 Properties=species:S:1:pos:R:3:forces:R:3
C  6.36378   1.03643   1.60519      1.00961     -0.723164   0.914024 
N  5.97285   0.628279  0.283269     1.33579      0.981561   0.25353  
C  7.03281   0.218076 -0.606043     0.616753     0.251243   0.400174 
C  4.71882   0.183949  0.117007    -2.59089     -0.503283  -0.456834 
C  4.0507   -0.574816  1.09674      0.30535     -0.324497  -0.0601338
C  2.72912  -0.906314  0.994143    -0.315637    -0.445761  -0.839681 
C  1.97885  -0.520104 -0.139843    -0.873765     1.18901    1.50603  
C  0.491261 -0.550489  0.105338     1.20938     -1.72088   -1.59541  
C -0.425493  0.395111 -0.0844827    0.124776     0.203387   0.141751 
C -1.85793   0.164434 -0.161262     0.497673    -0.144241   0.381618 
C -2.44252  -1.09635  -0.013929    -0.0382653    0.0818025 -0.250235 
C -3.80185  -1.2781   -0.122638     0.036123     0.243421   0.0335021
C -4.59726  -0.180237 -0.348621    -0.100814     0.73553   -0.571042 
N -6.00571  -0.297436 -0.577811    -1.70562     -0.924457  -0.745477 
O -6.72748  -0.319454  0.393387     0.129739     0.236835   0.57893  
O -6.46144  -0.456497 -1.71021      1.2824       0.404438   0.76924  
C -4.03674   1.08265  -0.403953    -0.714094     1.135     -0.376571 
C -2.68182   1.26571  -0.368803     0.170519     0.170778   0.6569   
C  2.64389   0.160958 -1.16168     -0.30618      0.483333  -0.172216 
C  3.97275   0.531666 -1.02809      0.377       -0.334566   0.0745187
H  5.72551   0.554023  2.35782      0.129983     0.365867  -0.117525 
H  6.43615   2.12021   1.89836     -0.231759    -0.731649  -1.00767  
H  7.36123   0.577264  1.70958      0.000517194  0.499866   0.661345 
H  7.88796  -0.148372  0.000642222 -0.25181      0.0914842 -0.274747 
H  6.76321  -0.600475 -1.26608     -0.384996     0.127306  -0.0870281
H  7.39779   1.0715   -1.17903      0.0547189   -0.0104888 -0.246141 
H  4.60519  -0.977119  1.93243      0.0157415    0.0985234  0.0822426
H  2.26364  -1.57515   1.71341      0.0641974    0.377135   0.0716289
H  0.163661 -1.59682   0.223292    -0.00180797   0.501793   0.146385 
H -0.133181  1.43691  -0.108574     0.120901    -0.0298559 -0.359764 
H -1.84966  -1.97218   0.127979     0.343481    -0.213134   0.183223 
H -4.27079  -2.22028   0.012996    -0.0849674   -0.704158  -0.0477168
H -4.65793   1.98208  -0.486083     0.0114901   -0.529655  -0.113836 
H -2.27637   2.27537  -0.361098    -0.0326129   -0.318584  -0.181812 
H  2.11795   0.47561  -2.07314      0.0677337   -0.181441   0.543322 
H  4.47801   1.13149  -1.78758     -0.270661    -0.33849    0.105479 
36
Energy=-232.684295056 Properties=species:S:1:pos:R:3:forces:R:3
C  1.42256   -4.53099  -3.29608  -1.35335   -0.21056    -0.910105  
N  2.30079   -3.40007  -3.17488   0.95386   -2.26778    -0.416111  
C  3.25103   -3.27845  -4.25365   1.16606    0.364348    0.654722  
C  1.88569   -2.34131  -2.46467  -0.505249   1.81198     1.49083   
C  0.542386  -1.92014  -2.45263   0.0283963  0.0484904  -0.506011  
C  0.0891209 -0.934556 -1.62186   0.285334   0.955159    0.512816  
C  0.978852  -0.265226 -0.751018 -0.702281  -0.808047    2.23441   
C  0.49195    0.377105  0.539557 -0.279418   0.904536   -2.26216   
C  1.29287    1.20807   1.20186   1.22256   -0.405806    1.27261   
C  0.993344   2.14139   2.28756  -0.878223  -0.497225   -0.309948  
C  1.49485    2.18187   3.59135  -0.0158289 -0.265104   -0.236696  
C  1.05317    3.11036   4.50539   0.12301   -0.0573025  -0.346957  
C  0.120102   4.03671   4.10499  -0.631039   0.822136   -0.19889   
N -0.437303   4.97393   5.03228  -0.965463   0.8785      0.119844  
O -0.162205   4.85483   6.2048    0.520789  -0.337714    0.413467  
O -1.22892    5.83613   4.65114   0.713195  -0.769028   -0.415032  
C -0.3131     4.06179   2.79204  -0.997778   0.904176   -0.679122  
C  0.0651102  3.10036   1.89585   0.177891   0.572183   -0.0929131 
C  2.33088   -0.610382 -0.8074    0.597636  -0.432066   -0.196363  
C  2.77302   -1.64202  -1.62065   0.0609984  0.149538   -0.445142  
H  0.569696  -4.44164  -2.60966   0.379035  -0.0227929   0.015297  
H  1.80991   -5.58147  -3.18559   0.365991   1.25505    -0.00702764
H  1.0112    -4.41374  -4.31278  -0.361695  -0.784781   -0.0210532 
H  4.26886   -3.12916  -3.83488  -0.302743   0.00458892 -0.190919  
H  3.3053    -4.18105  -4.85426  -0.256028   0.00272351  0.032329  
H  3.03917   -2.41066  -4.87967  -0.137754  -0.0138574  -0.16891   
H -0.154106  -2.33192  -3.16887   0.0152095 -0.197944    0.0392607 
H -0.928224  -0.560493 -1.70215   0.0789299 -0.327271    0.192402  
H -0.589291   0.390663  0.755841  0.635042  -0.193799   -0.295335  
H  2.36562    1.14553   1.07278   0.0917879  0.0359671  -0.372757  
H  2.19389    1.45593   3.94215   0.395855  -0.385356   -0.114232  
H  1.43909    3.17825   5.49152   0.206307  -0.203715    0.629835  
H -0.981736   4.84873   2.4243    0.15732   -0.237534    0.520771  
H -0.251384   3.17951   0.857853 -0.0191286 -0.226854    0.342878  
H  3.07242   -0.116478 -0.165086 -0.464706  -0.363501   -0.310999  
H  3.81434   -1.96988  -1.61285  -0.304533   0.298662    0.0252085 
36
Energy=-232.627554982 Properties=species:S:1:pos:R:3:forces:R:3
C  4.33754  -3.90898    2.68521   -0.230874  -1.0005      -0.926062 
N  3.97388  -2.55928    3.01268    1.73193   -1.32694      1.50538  
C  4.8446   -1.97149    4.00118    0.0474567  1.20086     -0.150159 
C  3.3159   -1.82839    2.10135   -1.35234    1.29549     -1.51759  
C  3.52433  -1.98153    0.717479   0.412885   0.213525     0.0988724
C  2.75637  -1.34428   -0.215878  -0.846836   1.00457     -0.348884 
C  1.72568  -0.463403   0.183761  -1.60719   -1.2078       0.27687  
C  0.507739 -0.0618706 -0.604195   1.60448    0.163872    -0.75014  
C  0.304149  1.2486    -0.713058  -0.943412   0.146173     0.461375 
C -0.676307  1.88536   -1.57953   -0.122361  -0.253987     0.0647065
C -1.96725   1.40572   -1.81712    0.353152  -0.152375    -0.164009 
C -2.8125    2.02212   -2.71056    0.110521   0.278531     0.0653471
C -2.37747   3.1559    -3.35424    0.702118   0.446549    -0.527204 
N -3.15665   3.79847   -4.369     -1.01017    0.102324    -1.63938  
O -4.15974   4.37759   -4.01814   -0.220697   0.171498     0.584098 
O -2.86564   3.69967   -5.561      0.591907  -0.197855     1.39585  
C -1.13696   3.68951   -3.05671    0.612001   1.02097     -0.744898 
C -0.262482  3.04578   -2.22518   -0.127864   0.379745     0.703661 
C  1.55718  -0.23317    1.55083    0.182233  -0.123933     0.741987 
C  2.31115  -0.918542   2.49047    0.510503   0.0145282    0.196509 
H  3.7831   -4.60923    3.32458    0.111898   0.0663485    0.127792 
H  5.41655  -4.22435    2.73062   -0.7633     0.768106    -0.0213429
H  3.96716  -4.07197    1.6591     0.286914  -0.403539     0.388745 
H  5.11849  -0.936346   3.70607   -0.141789  -0.375531     0.0619611
H  4.37586  -1.88912    4.97681   -0.0679258 -0.223161     0.291776 
H  5.77592  -2.53556    4.06702   -0.138383  -0.0205169    0.1324   
H  4.36193  -2.56546    0.363739  -0.0153478 -0.0921504    0.0286688
H  3.00067  -1.40136   -1.27343   -0.197072  -0.274921     0.175421 
H -0.074418 -0.748166  -1.24148    0.743504   0.154921     0.459994 
H  0.795576  1.93218   -0.0329162  0.441935  -0.000510517 -0.321463 
H -2.32158   0.509356  -1.35921    0.0280605 -0.331863     0.427558 
H -3.80584   1.69299   -2.8865    -0.539685  -0.447633    -0.0911548
H -0.806588  4.64383   -3.483     -0.324606  -0.432704    -0.0990278
H  0.68369   3.51891   -1.97069   -0.166814  -0.300248    -0.161612 
H  0.782191  0.45078    1.92231    0.305513  -0.404759    -0.339362 
H  2.13274  -0.802742   3.5613     0.0396602  0.142917    -0.386682 
36
Energy=-232.85561911 Properties=species:S:1:pos:R:3:forces:R:3
C -1.71847    2.19344   4.21449   0.0322676 -0.95024    0.650407  
N -1.62746    2.71771   2.88082  -1.24936    0.906019   1.76854   
C -2.1341     4.06331   2.76495   0.624536   0.612245  -0.77191   
C -0.673221   2.2314    2.07422   1.60115   -0.923473  -1.64227   
C  0.57429    1.79444   2.55874   0.0360106  0.441334   0.296961  
C  1.49202    1.16718   1.76419   0.270125   0.388904  -0.877214  
C  1.22967    0.961135  0.390614  0.0374907 -2.18031    0.685272  
C  2.07265   -0.13397  -0.222151  0.376815   2.70982   -0.516506  
C  1.69984   -1.1259   -1.02696  -0.364941   0.0725034 -0.144217  
C  2.57861   -1.88063  -1.9041    0.0844208  0.0861884  0.679201  
C  3.77511   -1.36847  -2.41314  -0.18453    0.0615646 -0.0663945 
C  4.59084   -2.11758  -3.22925  -0.272369  -0.105257   0.105073  
C  4.22618   -3.41118  -3.51679  -0.128138  -0.340177  -0.035332  
N  4.99504   -4.18971  -4.44004   1.08435   -1.91513   -0.309693  
O  4.82723   -4.03005  -5.6279   -0.325041   0.696767  -0.00081857
O  5.75354   -5.06283  -4.01856  -0.695435   0.946623   0.329681  
C  3.09179   -3.95567  -2.94337  -0.420673  -1.36086   -0.378659  
C  2.23776   -3.19855  -2.18973   0.112115  -0.0871912  0.486696  
C  0.0334379  1.46166  -0.12783  -0.382163  -0.370778  -0.297526  
C -0.910197   2.05616   0.695125  0.0463494  0.426164   0.258376  
H -2.7776     2.09202   4.48745   0.0815521  0.157961  -0.0494929 
H -1.22047    2.72895   5.06948  -0.116906  -0.0777908 -0.920611  
H -1.3163     1.16776   4.16085  -0.0860107  0.315561   0.307759  
H -1.44537    4.68248   2.15185  -0.222266  -0.278958   0.226858  
H -3.09747    4.10677   2.26657  -0.346401  -0.0851339  0.0934697 
H -2.18681    4.53297   3.74806  -0.14236   -0.0792453 -0.0571647 
H  0.861194   2.01748   3.5764   -0.194267  -0.096709   0.127749  
H  2.48461    0.929529  2.13787  -0.321654  -0.222949   0.082816  
H  3.14051    0.135067 -0.164366 -0.366974  -0.380039   0.0387128 
H  0.672644  -1.46684  -1.0277   -0.112826   0.207557  -0.0908771 
H  4.06852   -0.357887 -2.23615  -0.0296441  0.420697   0.307115  
H  5.5168    -1.7602   -3.6046    0.453946   0.475867  -0.266663  
H  2.83191   -5.01194  -3.07887   0.287281   0.40095   -0.219     
H  1.38293   -3.67051  -1.70976   0.123167   0.242115  -0.255859  
H -0.220644   1.34439  -1.18994   0.26824   -0.0925028  0.504137  
H -1.88005    2.37961   0.312148  0.442141  -0.0220989 -0.0486173 
36
Energy=-232.845352794 Properties=species:S:1:pos:R:3:forces:R:3
C -5.28304   1.77053   -3.50503  -1.22076    0.373001    -0.915341  
N -4.67425   2.43995   -2.42571   0.928447   0.919307     0.803789  
C -5.24756   3.69449   -1.95103   0.244359  -0.575031    -0.459569  
C -3.60049   1.87942   -1.7541    0.175915   0.298472     1.23397   
C -3.72889   1.54202   -0.372153 -0.112766   0.78671     -0.885333  
C -2.73995   0.885924   0.305556 -0.179098   0.345425     0.659466  
C -1.50454   0.677901  -0.279307  0.0066159  0.505304    -1.49218   
C -0.388138  0.0232842  0.276636  1.54165   -1.02722      0.418725  
C -0.379425 -0.86799    1.2952   -0.874322   0.512066    -0.558565  
C  0.72725  -1.6576     1.73768   0.0741693  0.36634      0.00921603
C  1.77646  -2.0512     0.89486   0.871228  -0.782665    -0.0241235 
C  2.88729  -2.74544    1.36772  -1.24177    0.0929586    1.61938   
C  2.96201  -2.99752    2.75833   0.326728   0.409041    -0.526382  
N  4.10684  -3.66945    3.34841  -0.688307  -0.208789     0.704226  
O  4.85726  -4.27859    2.62874   0.356738  -0.0252546   -0.895638  
O  4.22163  -3.68228    4.56607  -0.371927   0.458534    -0.341709  
C  1.9403   -2.55214    3.58132  -0.421351  -0.392946     0.130269  
C  0.772609 -1.98477    3.08942   1.3141    -0.087476     0.780153  
C -1.34069   1.10704   -1.61537   0.599901  -0.458558    -0.698522  
C -2.33738   1.71037   -2.34081  -1.06556   -0.893109    -0.785181  
H -4.74897   0.882134  -3.73931   0.688272  -0.493777    -0.490232  
H -5.59309   2.33168   -4.45623   0.958433  -0.242451     1.21278   
H -6.19238   1.44341   -3.05227  -1.52149   -0.65377     -0.220989  
H -4.73312   4.41555   -2.5646   -0.359147   1.01569     -0.443422  
H -6.35468   3.73152   -2.10458   0.946443  -0.0336596    0.403699  
H -4.88998   3.91414   -0.943915 -0.590242  -0.287918     0.0838763 
H -4.59609   1.887      0.168655 -0.300287  -0.36079     -0.123355  
H -2.91316   0.605472   1.33782   0.0671562  0.000125602 -0.0713132 
H  0.555415  0.223623  -0.260988 -0.4315    -0.277123     0.329575  
H -1.3048   -0.993604   1.8535    0.142399  -0.0523475   -0.023766  
H  1.73229  -1.92317   -0.175487 -0.231247   0.307634     0.0265912 
H  3.64208  -3.17996    0.77972   0.658652  -0.0853834   -0.849223  
H  2.03332  -2.75856    4.62655   0.031707  -0.0189573    0.450946  
H  0.054321 -1.68186    3.8461   -0.16364   -0.0278312   -0.585433  
H -0.427823  0.82551   -2.18342  -0.450029   0.45244      0.738077  
H -2.27916   1.85366   -3.43474   0.290527   0.14201      0.785543  
36
Energy=-230.004486647 Properties=species:S:1:pos:R:3:forces:R:3
C -3.308    -1.479     -4.92774   1.04078    1.03877    0.155587 
N -3.65112  -1.98761   -3.65433  -1.31405   -0.456781   0.553301 
C -4.69804  -3.00583   -3.57414   1.36072   -0.631853  -0.224916 
C -2.97797  -1.64511   -2.49338   0.582364  -0.786197   1.19511  
C -2.19102  -2.62632   -1.81659  -1.45929    0.477869  -0.447582 
C -1.41987  -2.31123   -0.733173  0.535867  -0.208279   1.28473  
C -1.50846  -1.06295   -0.145338  0.460295   5.55594   -1.80946  
C -0.557636 -0.0425696  0.582126 -0.189251  -4.24704    2.278    
C -0.305027  1.24789    0.902764  0.095022  -3.02327   -2.26698  
C  0.474801  1.54161    2.09807  -0.354281   1.0572    -0.0908341
C  1.75296   1.1752     2.54324  -0.073072  -0.278569   0.3325   
C  2.32889   1.73036    3.68324  -2.02126    1.02574    0.419673 
C  1.60304   2.73763    4.36255  -0.0505589 -0.586496  -0.59826  
N  2.09417   3.41216    5.55308   1.21128   -0.776826   0.811745 
O  2.61437   4.49014    5.41368  -0.250971   0.622454  -0.486742 
O  2.09821   2.82306    6.62499  -0.570102  -0.106313  -0.900136 
C  0.365095  3.12359    3.87459  -0.254939  -0.215858   0.555015 
C -0.263893  2.47242    2.82209   1.04387    1.3914     0.893303 
C -2.36891  -0.121318  -0.752802 -0.852204   0.718679  -0.837976 
C -3.10581  -0.390352  -1.87898   0.165719   0.0388245 -1.38349  
H -4.19618  -1.2289    -5.45494  -0.746785  -0.135706  -0.87228  
H -2.51794  -1.9217    -5.63175  -1.02214   -0.370194   1.13446  
H -2.90721  -0.549138  -4.59069   0.843723   1.28232   -0.608671 
H -4.1121   -3.84013   -3.92295  -0.481883  -1.64566    0.183905 
H -5.09966  -3.18038   -2.54511   0.308231   0.438615  -1.09188  
H -5.43595  -2.86307   -4.36502  -0.321239   0.454322   0.521005 
H -2.27247  -3.65799   -2.12078   0.309946   0.0333674 -0.313675 
H -0.799745 -3.083     -0.292665  0.163254   0.0781609 -0.0469242
H -0.253877 -0.834166   1.28964   1.27452    1.01682    0.815786 
H -0.549431  2.00207    0.157589 -0.0206497  0.266393   0.657819 
H  2.31428   0.376719   2.08353  -0.123998   0.0751862 -0.40189  
H  3.21907   1.41432    4.14362   0.980597  -0.46184   -0.0342241
H -0.152072  3.88955    4.41274  -0.296922   0.349826   0.160638 
H -1.23228   2.87825    2.54318   0.200994  -0.518899  -0.191362 
H -2.35949   0.938887  -0.419421 -0.250769  -1.05185   -0.023047 
H -3.60923   0.397433  -2.46767   0.0771835 -0.420253   0.677757 
36
Energy=-231.422263166 Properties=species:S:1:pos:R:3:forces:R:3
C -1.41432   -5.46459   0.086597    1.46025    -1.21992    0.178779 
N -1.28744   -4.72038  -1.10606     0.659494    1.81897   -0.705368 
C -1.38821   -5.30794  -2.43867    -0.321691   -0.351628   1.42303  
C -1.2102    -3.34028  -1.01899    -0.702621    1.53291   -0.988986 
C -2.26901   -2.53825  -1.54413     1.12488    -1.07392   -0.303493 
C -2.29421   -1.18124  -1.38398    -0.159008    0.564925  -0.577899 
C -1.20411   -0.514486 -0.856045    0.137289   -1.3583     3.15405  
C -1.22757    0.818407 -0.234542    0.683833    2.3293    -1.43077  
C -1.56025    1.50164   0.885469   -2.01262    -1.39266    0.0641574
C -1.61909    2.94099   1.20528     1.81881    -1.03228   -1.10324  
C -1.53489    3.44571   2.51076    -0.302174    0.637681   0.332888 
C -1.1569     4.75976   2.77514    -0.155383    0.104596  -2.16126  
C -0.794652   5.57357   1.67542    -0.399214   -0.353115   0.685852 
N -0.394905   6.95903   1.86133     1.46527    -0.254478   0.298155 
O -0.770997   7.80547   1.09049    -0.691025   -0.14447   -0.494643 
O  0.434104   7.19371   2.7295     -0.572986   -0.473979   0.191355 
C -0.832617   5.03868   0.397914   -0.818891    0.424478  -0.288934 
C -1.34119    3.77559   0.127093    1.1447      1.29103    0.105747 
C -0.108816  -1.29955  -0.431693    0.576379    0.549872   0.765194 
C -0.0833537 -2.66886  -0.521333   -0.646333   -1.03567    0.685504 
H -2.4177    -5.5561    0.424527   -1.03929     0.374278   0.709544 
H -0.694777  -5.29391   0.963489   -0.900862    0.440521  -1.33821  
H -1.1617    -6.42117  -0.313428    0.27271    -1.53881    0.529647 
H -1.07472   -6.31577  -2.22177    -0.327425   -0.870119  -0.539808 
H -2.43767   -5.27203  -2.8234      0.9152     -0.0288456 -0.0956997
H -0.612388  -4.93776  -3.11057    -0.494995    0.55837   -0.0394264
H -3.02519   -3.0092   -2.15233    -0.25352    -0.129733   0.356451 
H -3.14953   -0.628517 -1.75431     0.0179172   0.0628129  0.168407 
H -0.71307    1.35585  -1.05058    -0.00754537  0.952599   0.536379 
H -2.12901    0.966819  1.64328     0.291098   -0.524236   0.13857  
H -1.85131    2.87388   3.36917     0.161963   -0.392638  -0.121443 
H -1.19523    5.2388    3.70966     0.0459081   0.0125199  1.08089  
H -0.549098   5.68293  -0.407269    0.131559    0.238345  -0.384168 
H -1.3121     3.48268  -0.918671   -0.281173   -0.297947   0.448623 
H  0.722053  -0.834049  0.141217   -0.609482   -0.0523741 -0.691445 
H  0.67155   -3.28891  -0.00533024 -0.211       0.631919  -0.588425 
36
Energy=-232.500608694 Properties=species:S:1:pos:R:3:forces:R:3
C  2.96196   -2.39262  -3.02234  -0.00396526 -1.50798     0.492831  
N  2.2497    -1.19276  -3.22603   0.964884    1.31642    -2.25292   
C  2.49645   -0.507254 -4.49348  -1.28317    -0.153483    0.61701   
C  1.33698   -0.682907 -2.31762  -1.04666     0.665749   -0.303182  
C -0.0412998 -0.584886 -2.67933   1.29957     0.192395   -0.278726  
C -0.996716  -0.194989 -1.78328  -0.401715    0.279816   -0.509768  
C -0.638723   0.28684  -0.537771  1.34112    -0.652673   -0.00944089
C -1.52756    0.639931  0.500301 -0.62859     0.987784    1.53107   
C -2.74309    0.143554  0.828938  1.19013     0.0075066  -0.835067  
C -3.49142    0.513556  1.99081  -0.100321   -0.0362981  -0.386891  
C -2.98334    1.22709   3.08572  -0.235497    0.135154    1.08724   
C -3.78558    1.61239   4.15692  -1.27452    -1.05371    -1.18717   
C -5.16681    1.31244   4.08511   0.27263     0.413258   -0.119228  
N -6.10133    1.7154    5.12187  -0.0954548  -0.941895    0.105554  
O -5.72607    2.50525   5.95097   0.585219    0.709249    0.249972  
O -7.19519    1.17244   5.1906    0.420956    0.0554497  -0.698941  
C -5.65794    0.654556  2.96907  -0.033116   -0.664867    0.0621485 
C -4.83477    0.151244  1.97084  -1.20352     0.962797    0.689969  
C  0.736979   0.289666 -0.216048  0.207518    0.0171149   1.0549    
C  1.71223   -0.156457 -1.07251   0.366969   -1.55897    -0.189283  
H  3.6536    -2.24037  -2.22999   1.3936     -0.221905    0.572744  
H  3.42718   -3.01574  -3.86561  -0.722737    1.68716     0.752338  
H  2.18628   -2.99788  -2.60898  -0.402528   -1.47617     0.500514  
H  1.49509   -0.164135 -4.69496  -0.17448     1.09392    -0.747066  
H  3.22565    0.339472 -4.44895  -0.385115   -0.846703   -0.0703591 
H  2.67039   -1.25696  -5.26684   0.657356    0.251974    0.0963223 
H -0.321143  -0.745076 -3.70867  -0.0664675  -0.493976    0.0170749 
H -2.03423   -0.191843 -2.09597   0.0400529   0.0156913   0.107216  
H -1.08256    1.42112   1.14154  -0.361675   -0.480962   -0.0105859 
H -3.18973   -0.572372  0.142095 -0.0249855   0.0442939   0.270505  
H -1.92977    1.42882   3.20094   0.0420567  -0.00835874 -0.325033  
H -3.45184    2.03207   5.06067   0.649427    0.594835    0.620181  
H -6.70706    0.44788   2.94934  -0.449633   -0.060987   -0.0553309 
H -5.35246   -0.343938  1.1541    0.59849    -0.0467244   0.0647073 
H  1.06656    0.515585  0.821064 -0.454035    0.232201   -0.81272   
H  2.75107   -0.348609 -0.749268 -0.6818      0.542887   -0.100583  
36
Energy=-231.309831325 Properties=species:S:1:pos:R:3:forces:R:3
C -6.45864   -0.849007    1.77484    0.78377     1.20285     0.926199 
N -5.85561   -1.32158     0.588467  -1.88265    -0.181893   -0.768212 
C -6.77134   -1.93908    -0.365092   0.87995     0.018314   -0.119193 
C -4.52916   -1.09945     0.25769    0.485932    0.49936    -1.51505  
C -4.20842   -0.26895    -0.859225  -0.767205   -1.28088     0.500041 
C -2.91921    0.0715364  -1.15885    0.250993   -0.0580152  -0.705457 
C -1.86206   -0.518948   -0.491502  -0.875685    0.830942    2.88991  
C -0.504781   0.00516927 -0.445378   1.87761    -0.672779   -1.11714  
C  0.223253   1.03932     0.0367041 -2.57142    -0.13491    -2.54106  
C  1.62767    1.24515    -0.376703  -0.112342   -0.263985    1.57643  
C  2.28271    2.15892    -1.2146     0.101186   -0.168578   -0.244772 
C  3.66247    2.34396    -1.1756     0.00982723 -1.66159     1.48545  
C  4.39635    1.61602    -0.208937  -0.489151    0.237837   -0.0835126
N  5.83237    1.75889    -0.0393053  0.505753   -0.54016    -0.779651 
O  6.30052    2.86589    -0.125687  -0.174371    0.820802    0.0322481
O  6.53489    0.763489    0.0688114 -1.03276     0.116624    0.28522  
C  3.72254    0.758767    0.645857   0.298365   -0.746493   -0.372545 
C  2.37036    0.473976    0.512099   1.84066     0.608496    0.571625 
C -2.17679   -1.42396     0.546751   0.871549   -0.00450159  0.631601 
C -3.46285   -1.73489     0.911487  -1.11081     0.66315     0.754136 
H -6.66005   -1.68127     2.40422   -0.903407   -0.739985    0.782769 
H -7.3032    -0.0745703   1.82753    0.828933   -1.11333    -0.912596 
H -5.60267   -0.373461    2.19917    0.449763    0.877917    1.21494  
H -6.25929   -2.85924    -0.593458  -0.391161   -1.02347    -0.290538 
H -7.78929   -2.12341     0.0597042  1.09576     0.439164   -0.475727 
H -6.73062   -1.38401    -1.30351   -0.837344    0.192283   -0.0550218
H -4.99939    0.0292504  -1.52926   -0.128384    0.395456    0.254634 
H -2.73765    0.74965    -1.98434    0.0983567   0.0546109   0.132897 
H  0.0179191 -0.808585   -0.978345   0.861514    0.566451    0.0836626
H -0.32345    1.86129     0.494183   0.328427   -0.0154696   0.0619596
H  1.76641    2.69287    -1.99712   -0.35842     0.0690724   0.201138 
H  4.2304     2.91092    -1.85405    0.131363    0.814013   -0.697452 
H  4.31032    0.22832     1.36482    0.216067   -0.223211    0.36016  
H  1.97078   -0.216694    1.24937   -0.294602    0.191425   -0.479918 
H -1.37571   -1.80433     1.21671   -0.383417    0.194832   -0.820868 
H -3.70731   -2.27146     1.8458     0.397361    0.0356534  -0.766315 
36
Energy=-230.860502659 Properties=species:S:1:pos:R:3:forces:R:3
C  1.23632    3.44373   -3.65523   -0.360916   -0.607786   -1.3676   
N  0.862884   3.75965   -2.33285    1.16537     2.35629     0.690099 
C  1.07977    5.1401    -1.90198   -1.17551    -0.648514    0.167939 
C  0.293447   2.8446    -1.463     -0.934809    0.20753     0.997176 
C -1.04215    3.04667   -0.99885    1.51144     0.606353   -0.157185 
C -1.68764    2.11847   -0.231029  -0.396916    0.137968    0.707981 
C -1.00764    1.02399    0.270271   1.14196    -1.64965    -2.94313  
C -1.61447   -0.241957   0.714906  -0.401237   -0.2561      2.30128  
C -2.15054   -1.41234    0.296887  -1.18248     3.39762    -0.352579 
C -2.81117   -2.3426     1.23924    1.35087    -0.603828   -0.623695 
C -4.1361    -2.75438    1.44198   -0.0204337   0.135908    0.207492 
C -4.4541    -3.90122    2.16526    2.24619    -0.17092     0.612158 
C -3.38409   -4.69027    2.65044   -0.185755    0.763704   -0.374357 
N -3.57414   -5.921      3.40045   -1.42243    -0.205748    0.794212 
O -3.6062    -6.95491    2.7823     0.456985   -0.228523   -0.627342 
O -3.83192   -5.87052    4.59504    0.515912    0.680579   -0.703931 
C -2.08173   -4.2943     2.39228    0.0795738   0.0874678   0.755979 
C -1.77006   -3.08154    1.79272   -0.334641   -1.8619      0.429213 
C  0.34717    0.87756   -0.102715   0.287797   -0.994651    0.0319373
C  1.00221    1.76006   -0.924781  -0.0040356   0.269635   -1.39096  
H  2.01924    2.72599   -3.62016    1.33587    -0.519509   -0.539074 
H  1.42713    4.2268    -4.47143   -0.149609   -0.597286    1.87505  
H  0.370755   2.90378   -3.96851   -0.758964   -0.726939   -1.2523   
H  0.0828115  5.35474   -1.55407   -0.203542    1.07536     0.983892 
H  1.84126    5.2784    -1.09472   -0.414509   -0.081044   -0.831258 
H  1.18567    5.77542   -2.78263    0.652084   -0.132954    0.26899  
H -1.52226    3.99288   -1.193     -0.202079   -0.12673    -0.427009 
H -2.71953    2.29833    0.0465961  0.00174295 -0.164951   -0.0695111
H -1.4686    -0.0821173  1.79779   -0.628982   -0.98807     0.259238 
H -2.34944   -1.51562   -0.767806   0.0129909  -0.266155    0.158126 
H -4.97775   -2.15427    1.13299    0.153627    0.126884   -0.376974 
H -5.41713   -4.19794    2.46325   -1.07636    -0.00332632 -0.122317 
H -1.30001   -4.91743    2.77226    0.417076   -0.240271    0.0936121
H -0.708648  -2.8975     1.65199   -0.430851    0.398995   -0.0736137
H  0.89402   -0.0592168  0.139504  -0.542748    0.722728    0.18312  
H  1.98411    1.53849   -1.38016   -0.502693    0.107836    0.715343 
36
Energy=-231.71880021 Properties=species:S:1:pos:R:3:forces:R:3
C  1.55393    1.95187   -4.35969    1.0096     0.4387     -1.0798    
N  0.161723   1.74168   -4.3236    -0.600308   0.986565   -0.0455798 
C -0.599443   1.94379   -5.55219   -0.0594026 -0.157321    0.856662  
C -0.453915   1.28697   -3.16928   -1.32909   -0.758372   -0.0595453 
C -1.11298    0.0197959 -3.1715     0.0823594  1.45791    -0.734055  
C -1.63718   -0.523132  -2.03212   -0.742037  -0.281174    0.0454755 
C -1.70129    0.215803  -0.8653     3.31413    0.277034    0.596799  
C -1.7998    -0.324525   0.505196  -2.399      0.154984    0.636885  
C -1.10748   -0.866095   1.53442    0.101355   1.08066    -2.57615   
C -1.62963   -1.10556    2.8444    -0.0607949 -0.251522    0.0620667 
C -2.81075   -0.5451     3.3513    -0.290562   0.156156    0.845097  
C -3.30481   -0.870572   4.61205    1.85681   -1.08607     0.239124  
C -2.60402   -1.84557    5.36118    0.0180055  0.441921   -0.588965  
N -3.01767   -2.28732    6.68314   -1.12816    1.00624     0.654354  
O -3.53235   -3.37267    6.77907    0.257956  -0.733672   -0.381875  
O -2.96863   -1.50663    7.62344    0.490288  -0.0332147  -0.890953  
C -1.46927   -2.4269     4.819      0.292346   0.244053    0.317567  
C -0.904081  -2.00044    3.62481   -0.795311  -0.947782    0.785424  
C -1.14294    1.51338   -0.889701   0.350222   0.280851    1.03569   
C -0.552524   2.05905   -2.00205    1.19903   -0.169229   -0.592649  
H  1.99835    1.68946   -3.43072    0.327793   0.217727    0.908474  
H  1.99497    2.92809   -4.76992   -1.0285    -0.752347    0.756413  
H  1.85393    1.18888   -5.04287    1.24558   -0.627341   -0.92996   
H -1.44826    2.50013   -5.1902    -0.592569   0.758308   -0.499422  
H -0.0358012  2.50764   -6.33644   -0.473759  -0.800656    0.829394  
H -1.03053    0.988957  -5.85689    0.400801  -0.0608359  -0.745537  
H -1.27109   -0.482129  -4.11309    0.410431  -0.217071   -0.00360029
H -2.07689   -1.51234   -2.08063    0.121981  -0.00256876  0.135224  
H -2.86683   -0.0816304  0.653204   0.0529213 -0.334002    1.11669   
H -0.0785018 -1.16156    1.34026   -0.100243   0.0427854   0.18486   
H -3.34356    0.237269   2.83362    0.0978766 -0.130539   -0.311733  
H -4.10501   -0.399366   5.10389   -0.929298   0.557734    0.0239323 
H -0.968393  -3.16156    5.41327    0.273117  -0.350269    0.161062  
H -0.0145678 -2.54315    3.31741   -0.151989   0.523369   -0.258478  
H -1.0252     2.08754    0.0546253 -0.45707   -0.520014   -0.607088  
H  0.0619765  2.97644   -1.96484   -0.764529  -0.41099     0.114195  
36
Energy=-231.12642632 Properties=species:S:1:pos:R:3:forces:R:3
C -6.22337   -1.53918    -1.51625   -1.47452   -0.794834     0.0428528 
N -5.04914   -2.1315     -2.02175    0.180471  -0.628859     0.535803  
C -5.15877   -3.17844    -3.0331     0.681068   0.562043     0.575206  
C -3.81464   -1.66273    -1.60403    1.45784   -0.18348     -0.858569  
C -2.93016   -1.05998    -2.5498    -0.827329  -1.38077      0.409054  
C -1.75147   -0.482296   -2.16938    1.04309    0.000323507 -0.258422  
C -1.28933   -0.613915   -0.872962  -2.53961    1.93824      3.31284   
C -0.409837   0.313355   -0.0526197  2.14587   -1.40707     -1.89173   
C -0.300201   1.19504     0.968422  -1.14551   -1.43184     -3.30179   
C  1.01588    1.59906     1.4234    -0.545617   0.37237      0.977373  
C  2.19602    1.93645     0.745505   0.420778  -0.342371     0.0146247 
C  3.32544    2.4064      1.41113   -1.24223   -0.585326     1.82323   
C  3.23251    2.59587     2.81056   -0.0153623  0.0649241   -1.10346   
N  4.35844    3.11507     3.56796   -0.380668   0.601888     1.08279   
O  5.40218    2.51288     3.57701    0.221965  -0.49002     -0.714423  
O  4.17343    4.10406     4.26346   -0.429055  -0.335611    -0.568045  
C  2.03945    2.3078      3.45335    0.336092  -0.339579     0.432108  
C  0.964347   1.71031     2.80949    1.13583    1.48093      0.81646   
C -2.1163    -1.30332     0.0418628 -0.327326   0.0561159    0.948735  
C -3.33419   -1.83738    -0.297542  -1.22181    0.432349    -0.135948  
H -6.07656   -0.517621   -1.26284    0.265605   0.729901     0.668439  
H -6.8491    -2.07862    -0.720463   1.10248    0.383689    -0.530378  
H -6.8235    -1.5288     -2.39865   -1.32648    0.245555    -0.561593  
H -4.26602   -3.74986    -2.83938    0.12707   -0.985386    -0.0915891 
H -6.08139   -3.80382    -2.94183    0.848612   0.821892    -0.13836   
H -4.96988   -2.73248    -4.01077   -0.772932  -0.159746    -0.415089  
H -3.16255   -1.13589    -3.6004    -0.259673   0.365939    -0.00838144
H -1.14554    0.00948949 -2.92119   -0.0337576  0.158432     0.113113  
H  0.510808  -0.127635   -0.473817   0.945085   0.944273     0.758882  
H -1.21591    1.66814     1.31692    0.463316  -0.0964288    0.409422  
H  2.32266    1.75792    -0.310941  -0.407794   0.0921293   -0.124504  
H  4.27584    2.55555     0.988331   0.651463   0.225614    -0.833025  
H  2.00642    2.46638     4.51049   -0.0833152  0.0922718    0.466264  
H  0.0917897  1.53925     3.43371    0.0886555 -0.242712    -0.531688  
H -1.87077   -1.30203     1.12583    0.154667  -0.109314    -0.924671  
H -4.06512   -2.18701     0.453523   0.763027  -0.0555344   -0.395531  
36
Energy=-230.871132453 Properties=species:S:1:pos:R:3:forces:R:3
C -3.90312    5.10395  -0.726444  -0.459122   -0.833458   -2.01211  
N -2.82163    4.6448    0.0611829  0.0859317   0.886017    1.50017  
C -2.27166    5.5882    1.02976   -0.00719631 -1.22272     0.0365533
C -2.42617    3.31752   0.0481062  0.398369   -0.977442    1.31117  
C -2.64085    2.5043    1.20253    0.392955    1.21593    -0.894457 
C -2.37211    1.16432   1.20161    0.851929   -1.34985     0.525791 
C -1.7176     0.578496  0.133892   1.6289      0.520458   -3.20767  
C -1.06696   -0.649729 -0.452644  -1.52251    -2.69535     2.98664  
C -0.128343  -1.34396   0.232151   1.59607     0.988862    0.225403 
C  0.425049  -2.70051   0.124645  -1.56308     0.368575   -0.893755 
C  0.730598  -3.46356   1.26065    0.589371   -0.602208    0.107285 
C  0.860867  -4.84921   1.21053    0.0124837   0.333374   -2.17231  
C  0.613845  -5.48841  -0.0277396  0.202015    0.388307    0.414664 
N  0.715844  -6.92704  -0.213369   0.151543   -0.40874     1.5674   
O -0.19305   -7.49882  -0.760241  -0.462553    0.232773   -0.804454 
O  1.63696   -7.53128   0.318131  -0.0105365   0.857527   -0.211515 
C  0.259949  -4.72062  -1.12539    0.567726    0.00578396 -0.355643 
C  0.266811  -3.33248  -1.10493   -0.703074   -1.48065    -0.0664459
C -1.40869    1.40613  -0.968678  -0.527108    0.736108   -0.998183 
C -1.7247     2.74069  -1.02122   -1.45391     0.930687   -0.473842 
H -4.05291    6.14785  -0.59528   -0.424159    0.642152    0.461549 
H -4.90197    4.55315  -0.84772    1.23793     0.395713    1.01708  
H -3.40218    5.00513  -1.66356   -0.654645    0.225821   -2.0742   
H -1.25741    5.23458   1.11516    0.82333     0.501798    0.11654  
H -2.31403    6.65487   0.696443  -0.159223   -1.14686     0.357586 
H -2.70244    5.36819   2.00773   -0.348335    0.86349     0.313245 
H -2.9464     2.9778    2.12229   -0.469738   -0.0586818  -0.112038 
H -2.60626    0.585184  2.08704    0.020884   -0.0872112  -0.0502031
H -1.71233   -1.1919   -1.1661     0.438092    0.372464    0.216113 
H  0.540519  -0.774856  0.874447  -0.639893    0.302203    0.653205 
H  0.975777  -3.00997   2.20834   -0.316056    0.31933    -0.0137035
H  1.21034   -5.46653   1.98581    0.158891   -0.271226    1.02937  
H  0.0782209 -5.2392   -2.04289   -0.129056   -0.175864   -0.42248  
H -0.0304869 -2.85741  -2.03561    0.254915    0.31169     0.46552  
H -1.02832    0.958798 -1.91233    0.0421371   0.34712     0.856437 
H -1.67367    3.33202  -1.95306    0.396726   -0.435926    0.601282 
36
Energy=-231.069450051 Properties=species:S:1:pos:R:3:forces:R:3
C  2.3418    4.16004  -1.23292   -0.76849   -0.631598  -1.03553  
N  1.9284    3.77001   0.0606125  0.0426252  0.899802   1.75003  
C  2.30352   4.61124   1.19328   -0.18087    0.132813  -1.07051  
C  1.05331   2.72408   0.302446  -1.48983   -0.202428   0.834616 
C -0.247161  2.99689   0.826333   1.58804    0.126452   0.222535 
C -1.18534   2.01459   0.976851  -0.485186  -0.215592   0.722339 
C -0.850152  0.686461  0.788888   1.10656   -0.230264  -3.56304  
C -1.77754  -0.41819   0.451633  -0.723494  -0.906441   1.99439  
C -2.43405  -1.05798  -0.544142   0.351421   3.43499    2.18952  
C -3.33534  -2.16843  -0.216339   0.550852  -0.691348  -1.12922  
C -4.64158  -2.27167   0.282862   0.132764  -0.0164699  0.343133 
C -5.34282  -3.47489   0.282838   2.03763   -0.93951   -0.732207 
C -4.71502  -4.6017   -0.299474  -0.39843    1.11992    0.461305 
N -5.39382  -5.88566  -0.350555  -0.129661  -0.773095  -1.31399  
O -5.28566  -6.66469   0.562409   0.190229   0.410667   0.690288 
O -5.96817  -6.17907  -1.38983    0.210915   0.713034   0.361344 
C -3.44502  -4.46506  -0.836125   0.108688  -0.681616   0.47483  
C -2.69724  -3.30217  -0.710016  -1.25784   -1.39643   -0.723773 
C  0.469935  0.405152  0.371392   0.0736362 -0.859905  -0.508148 
C  1.41372   1.37678   0.150328   0.282245   1.02123   -0.972862 
H  3.40293   4.12348  -1.27785    1.14771    0.563732  -0.217928 
H  1.93183   5.0547   -1.82225    0.225952  -0.631695   1.42426  
H  2.00604   3.29143  -1.75415   -0.17704   -0.558761  -1.38156  
H  3.19694   5.06624   0.798544   0.301573   0.920341   0.191724 
H  1.51404   5.37067   1.41835    0.730888  -0.50455    0.272934 
H  2.66714   4.0246    2.03827   -0.727958  -0.0263575  0.152796 
H -0.464182  3.98986   1.18748   -0.115737   0.163152  -0.426849 
H -2.17402   2.28733   1.32662   -0.0357885 -0.0965932 -0.153584 
H -1.81238  -0.844721  1.46963   -0.859375  -0.857748  -0.346587 
H -2.44319  -0.579234 -1.52113   -0.0924562 -0.526165   0.0144778
H -5.13312  -1.44991   0.779948   0.153754   0.325021  -0.243308 
H -6.266    -3.65333   0.752069  -0.952276   0.356305   0.38337  
H -3.00439  -5.3376   -1.27004    0.254915  -0.345722  -0.243355 
H -1.71676  -3.33307  -1.17689   -0.182943   0.416722   0.367177 
H  0.747225 -0.623407  0.0544662 -0.379062   0.637707   0.555775 
H  2.36763   1.17776  -0.370297  -0.533962  -0.149606   0.6556   
36
Energy=-232.927191264 Properties=species:S:1:pos:R:3:forces:R:3
C  3.93242   1.99645   4.59469  -0.446874  -0.812054   -0.128818 
N  4.39414   1.81742   3.24708   1.54613    0.717418    1.01501  
C  5.81327   1.96762   2.95572  -0.43745   -0.918414    0.155114 
C  3.51261   1.48026   2.257    -1.72476   -0.311509   -1.33667  
C  3.35532   0.144555  1.82303   2.10893    0.81653     0.415109 
C  2.46568  -0.216729  0.8608    0.08835   -0.0274653  -0.713425 
C  1.64563   0.699671  0.208725 -0.518606   1.4783      0.059722 
C  0.62943   0.365895 -0.783156  0.502111  -1.23339     0.160845 
C  0.276697 -0.933117 -1.03412   0.787752   0.814307    0.865806 
C -0.752552 -1.35183  -1.90747  -0.569509  -0.649137   -0.988088 
C -1.688    -0.437235 -2.43482   0.0339515 -0.577902    0.132941 
C -2.63053  -0.867783 -3.34013   0.264351  -0.0377043   0.0748845
C -2.68176  -2.20057  -3.72244  -0.407609   0.210857   -0.825204 
N -3.55334  -2.60513  -4.83045   0.101038   1.18145     1.0327   
O -4.22292  -1.75669  -5.39153   0.302285  -0.0791488   0.241677 
O -3.54996  -3.76976  -5.10021  -0.0914909 -1.23261    -0.502939 
C -1.81174  -3.12309  -3.17793   0.632952  -0.891363   -0.473122 
C -0.815441 -2.71037  -2.32432  -0.24169    0.346906    0.407723 
C  1.76025   2.05485   0.646122  0.37642   -1.19755     0.354422 
C  2.63875   2.4251    1.64567  -0.284647  -0.783862    1.09429  
H  2.89267   2.24291   4.55959  -0.73749    0.88974    -0.0162591
H  4.48971   2.6749    5.23831   0.0768735  0.0133846  -0.42194  
H  3.87489   1.00357   5.03564   0.510675  -0.415855    0.748355 
H  5.95794   2.9533    2.59798   0.451804   1.28758    -0.456691 
H  6.50929   1.82165   3.80663  -0.758398  -0.272826   -0.326503 
H  6.04074   1.28678   2.13703   0.331886  -0.160784    0.0757845
H  4.14519  -0.558341  2.14432  -0.799999   0.192207    0.0704164
H  2.5531   -1.22007   0.523897 -0.398469  -0.704286   -0.204798 
H  0.180507  1.17216  -1.36216   0.184815  -0.166787    0.399171 
H  0.773571 -1.76306  -0.520756 -0.0524587  0.510067   -0.07431  
H -1.64727   0.581503 -2.08545  -0.171475   0.00503544 -0.197643 
H -3.30636  -0.210051 -3.82716  -0.437987   0.576162   -0.140559 
H -1.81476  -4.15547  -3.5567   -0.163769   0.513525    0.303379 
H -0.110575 -3.46461  -1.97218  -0.120266   0.482177    0.0433121
H  1.13504   2.82213   0.262432 -0.479365   0.277802   -0.477451 
H  2.47606   3.38147   2.13027   0.541989   0.159205   -0.36624  
36
Energy=-232.087688009 Properties=species:S:1:pos:R:3:forces:R:3
C  5.94126    0.929353   2.7211   -0.28067    0.663612  -1.26023  
N  5.75514   -0.0998221  1.73186   0.876419  -0.696816   0.574143 
C  6.8273    -1.0198     1.37475  -0.664263   0.357645   0.114441 
C  4.50865   -0.304997   1.20726  -2.55373   -0.108439  -0.797464 
C  3.62161   -1.26316    1.74788   2.35399   -0.530381  -0.443421 
C  2.36873   -1.46394    1.2602   -0.642721  -0.561891  -0.820019 
C  1.85818   -0.755263   0.176406 -0.671427   3.3249    -0.141139 
C  0.391429  -0.54787   -0.140574  0.145382  -0.527921  -0.974889 
C -0.321668   0.549663  -0.542756  2.9217    -0.397525   1.45551  
C -1.62384    0.670806  -1.1005   -2.22325   -1.03567   -0.0992668
C -1.82776    0.0919417 -2.37054  -0.195863   0.511517   0.527424 
C -3.09846    0.0190289 -2.89335  -0.133037   0.135602   0.139366 
C -4.17931    0.53053   -2.18963  -0.688001  -0.17366    0.122416 
N -5.54486    0.278066  -2.6615    0.574528   0.690621   0.969623 
O -6.48379    0.617239  -1.96411   0.530281  -0.0346552 -0.131152 
O -5.6354    -0.273058  -3.71848  -0.334422  -0.580193  -1.11043  
C -3.99589    1.15008   -0.970216 -0.594032  -0.0219342  0.875323 
C -2.74856    1.17618   -0.391328  0.855202   0.200345  -0.335198 
C  2.72069    0.241842  -0.373883  0.0604139 -0.731725   1.14941  
C  3.98306    0.474169   0.136403  0.117016  -0.0142811  1.19813  
H  6.74795    1.51816    2.3395    1.28403    0.494003   0.343837 
H  6.07511    0.690296   3.77469  -0.0688423 -0.479761  -0.0752514
H  5.1183     1.62749    2.58365  -0.51801   -0.149402   0.464941 
H  7.63216   -0.781134   2.01949   0.963811   0.100586   0.648441 
H  6.6295    -2.10545    1.48441  -0.328381   0.576216  -0.140546 
H  7.13809   -0.774586   0.360439  0.0506459 -0.369989  -0.321194 
H  4.07366   -1.99478    2.44184  -0.549817   0.643517  -0.0628966
H  1.86428   -2.31047    1.65612  -0.885323  -0.278266   0.385861 
H -0.0690235 -1.53481   -0.168329 -0.546789   0.249501  -0.0536561
H  0.0926     1.5589    -0.447637  0.521174  -0.319034   0.169733 
H -0.961973  -0.257826  -2.9087   -0.0980734 -0.179729  -0.0473612
H -3.3199    -0.474938  -3.80633   0.0806915 -0.292225  -0.677257 
H -4.87407    1.47269   -0.392288  0.446365  -0.0282909 -0.423755 
H -2.66475    1.61702    0.602828  0.289663  -0.239548  -0.347855 
H  2.40594    0.883654  -1.15863  -0.474412   0.219952  -0.47898  
H  4.46333    1.41308   -0.116087  0.379746  -0.41668   -0.396639 
36
Energy=-231.76126729 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77986   -0.701006    0.24241    1.03953    1.88476    0.127115 
N  6.028     -0.00164271 -0.770251   0.307366  -0.0393221 -0.362379 
C  6.64653    0.727794   -1.86944    0.360585  -1.10868    0.77109  
C  4.66729   -0.121702   -0.699034  -2.68798   -0.103255   0.424965 
C  3.96667   -1.103      -1.43617    1.80933    1.37278   -0.894633 
C  2.61839   -1.25818    -1.35907   -1.39471    0.214906  -0.131712 
C  1.8105    -0.453432   -0.560835  -0.417463   1.30307    3.23479  
C  0.422315  -0.594657    0.0557838  0.053932   0.854312  -2.22613  
C -0.367861   0.450935    0.452263   2.34724   -1.80618    0.53249  
C -1.75486    0.219328    0.784106  -1.59619    0.683331  -0.80379  
C -2.39512    0.248161    2.04065    0.750809  -0.21639   -0.890242 
C -3.76871    0.293126    2.10795   -0.0589216  0.0737231 -0.338222 
C -4.53056    0.288532    0.948349  -0.457831   0.570779   0.395509 
N -5.97371    0.538692    1.02431    0.860921   0.0766766  0.859716 
O -6.39912    1.25383     1.91346    0.465672  -0.278974  -0.242338 
O -6.64371   -0.00149211  0.194581  -0.719397  -0.369138  -0.873053 
C -3.92726    0.205456   -0.290029  -0.526376   0.400826  -0.922738 
C -2.55584    0.229196   -0.391336   0.0507191 -0.504384   0.544062 
C  2.49293    0.529493    0.219624   1.03219   -0.881367  -0.936627 
C  3.86596    0.672284    0.171334   0.604672  -0.996201   0.0598197
H  7.77069   -0.787664   -0.149754   0.789091  -0.825729  -0.448922 
H  6.44242   -1.62768     0.703412  -0.473197   0.216698  -0.621577 
H  6.94234    0.0688423   0.993736  -0.0706691 -0.164094   1.24019  
H  5.87096    1.03964    -2.51883   -0.818344   0.354617  -0.593128 
H  7.24507    1.62667    -1.61735   -0.184852  -0.557237   0.362178 
H  7.24411   -0.00825483 -2.40486    0.566942   0.234014  -0.324986 
H  4.5387    -1.59128    -2.24582   -0.396732  -0.106122   0.730818 
H  2.20295   -1.92665    -2.07208   -0.646131  -0.73656   -0.128534 
H -0.0160141 -1.5809     -0.0926111 -0.0896021  0.248461   0.12911  
H  0.0645517  1.4298      0.684794  -0.390796  -0.340633  -0.359104 
H -1.77572    0.208476    2.92173   -0.0943041  0.1273     0.120153 
H -4.29917    0.395258    3.02159   -0.133325  -0.020134   0.724718 
H -4.54428    0.287802   -1.19655    0.246171  -0.228616   0.489713 
H -2.12562    0.229269   -1.39364    0.121686   0.0320031  0.522665 
H  1.98021    1.15066     0.911065  -0.338022   0.171624   0.326587 
H  4.34482    1.21258     0.980487   0.0879913  0.463128  -0.497568 
36
Energy=-231.939764058 Properties=species:S:1:pos:R:3:forces:R:3
C  1.91714  -5.5805    0.969144   1.89656   -1.12692    0.294157  
N  2.84697  -4.52486   0.659604   0.277567   0.0641915  0.716226  
C  4.29201  -4.69095   0.569183  -1.07351   -0.804951   0.28323   
C  2.29216  -3.29405   0.439816  -1.24836    2.50931   -0.236728  
C  2.03496  -2.81531  -0.864729   2.01787   -1.26574    0.785045  
C  1.45893  -1.60775  -1.10528   -0.164533   1.6479    -0.00204041
C  1.08855  -0.732291 -0.0884884 -0.685223  -0.581575   2.96065   
C  0.330854  0.551837  0.047141   1.63345    1.09576   -2.37578   
C  1.03319   1.708    -0.164659   0.0626237 -1.82144    0.217311  
C  0.485699  2.9798   -0.448403  -0.529004   1.72601    0.535981  
C -0.845606  3.1089   -0.896306   0.726542   0.177996   0.0304655 
C -1.38417   4.36019  -1.09007    0.178279   0.250242   0.0442716 
C -0.620198  5.49706  -0.868763  -0.194247   0.409946   0.589196  
N -1.25337   6.8199   -0.885607   0.367118  -0.409608   0.717917  
O -1.28266   7.47103   0.143057   0.308398  -0.551708  -0.393281  
O -1.72085   7.16224  -1.93127   -0.566519   0.372111  -0.958336  
C  0.700798  5.39347  -0.483157   0.443069   0.678894   0.836903  
C  1.24553   4.15941  -0.214914  -0.117075  -0.576153  -0.48041   
C  1.30886  -1.20035   1.24318    0.197928  -1.037     -1.22083   
C  1.86405  -2.43952   1.4965    -0.513342  -1.00036   -0.669013  
H  1.66175  -6.08307   0.0607135 -1.02054   -0.13833   -0.998827  
H  1.04355  -5.39848   1.5927     0.326479   0.510481  -0.111785  
H  2.56653  -6.3276    1.42046   -0.263665  -0.38781    0.859703  
H  4.60914  -4.14905  -0.283013   0.488842   0.640662  -0.913286  
H  4.91413  -4.35373   1.42302   -0.624842  -0.203585   0.0177198 
H  4.44696  -5.74816   0.359777   0.382682  -0.0514845  0.206801  
H  2.5266   -3.37149  -1.68334   -0.749817   0.233938   0.339077  
H  1.45952  -1.30608  -2.12353   -0.547845   0.42247   -0.699461  
H -0.755669  0.582076  0.120536   0.417386  -0.323511   0.0216834 
H  2.12827   1.71281  -0.161464  -0.365659  -0.424621  -0.0548503 
H -1.39793   2.20585  -1.09874   -0.171881   0.159838   0.0047681 
H -2.40129   4.51735  -1.34954   -0.685503  -0.162132  -0.293703  
H  1.26202   6.30536  -0.232606  -0.248777  -0.460072  -0.291134  
H  2.27255   4.13198   0.151429  -0.381797  -0.294274  -0.139332  
H  1.0023   -0.640797  2.09155   -0.252823   0.574536   0.329443  
H  1.7364   -2.85492   2.49003    0.680152   0.146993   0.0482361 
36
Energy=-232.309591741 Properties=species:S:1:pos:R:3:forces:R:3
C  2.07831   -4.31792   3.50508   0.737737   0.337302  -1.07727  
N  1.14713   -4.21693   2.41348  -1.24721   -0.408693   0.284565 
C  0.0843199 -5.19822   2.23546   0.611322   0.259763   0.0060099
C  1.1837    -3.13375   1.57897   0.56542    2.17663   -1.3888   
C  0.363333  -2.00263   1.79052  -0.784092  -2.14049    0.303048 
C  0.403416  -0.904408  0.990421 -0.281821   0.198829  -0.688034 
C  1.24332   -0.806408 -0.115219  1.32603   -0.849672  -0.195285 
C  1.37426    0.389766 -0.940677 -1.11499    0.808617   0.778674 
C  0.962312   1.62751  -0.524599 -0.334572  -3.05821   -0.667003 
C  1.0519     2.73014  -1.43417   0.662701   2.39701    0.262838 
C  0.283916   3.01615  -2.58224   0.793284  -0.719804   0.838307 
C  0.420692   4.23207  -3.21165   0.231106   0.328414   0.280787 
C  1.32488    5.17184  -2.73797  -0.603424   0.399779   0.0980876
N  1.32087    6.53137  -3.28818  -0.82632   -0.392587   0.190129 
O  0.325583   7.21853  -3.14604   0.354524  -0.644239   0.0694824
O  2.31408    6.86766  -3.86228   0.941517   0.4193    -0.397393 
C  2.12554    4.89215  -1.64931   0.376637   0.916231   0.599813 
C  1.96244    3.71405  -0.958597 -0.203619  -0.228381  -0.568656 
C  2.10666   -1.92253  -0.338554 -0.883474   0.633366   0.830087 
C  2.09486   -3.02867   0.488642  0.0376754  0.361555   1.30921  
H  2.78774   -5.05295   3.18968   0.664786  -1.34216    0.43142  
H  1.72571   -4.50154   4.51852  -0.452579   0.0311298 -0.242138 
H  2.70184   -3.42723   3.46713  -0.310442   0.505645   0.398032 
H -0.2458    -5.43636   3.21258  -0.656189  -0.496994   1.11732  
H -0.809488  -4.90095   1.6502    0.94417    0.222908   0.123841 
H  0.549379  -6.09146   1.82149  -0.257072  -0.33593   -0.391589 
H -0.469132  -2.14284   2.50363   0.721002   0.388332  -0.129066 
H -0.364526  -0.19265   1.16789  -0.213499   0.852723   0.0552075
H  1.77063    0.259125 -1.94698   0.0476184  0.090251   0.364487 
H  0.487016   1.76631   0.45216   0.474276   0.0542182 -0.418999 
H -0.378272   2.24869  -2.94837  -0.153317   0.0988423 -0.0441063
H -0.186158   4.53046  -4.02973  -0.481588  -0.10458   -0.563086 
H  2.77372    5.6808   -1.24043  -0.175484  -0.44902   -0.338595 
H  2.57096    3.56641  -0.065503 -0.375683  -0.212721  -0.302064 
H  2.83214   -1.92334  -1.11347   0.323973   0.285727  -0.607006 
H  2.95043   -3.69397   0.45207  -0.458396  -0.383086  -0.322268 
36
Energy=-232.344012897 Properties=species:S:1:pos:R:3:forces:R:3
C  1.42805   -5.39028  -1.56747   -0.892533   1.02721    0.151708  
N  2.20365   -4.72472  -0.557586   1.3438    -1.81405    0.278354  
C  3.32305   -5.41762   0.0676218 -0.686645  -0.132635  -0.622325  
C  1.92886   -3.43232  -0.203705  -1.04852    2.26711    0.480546  
C  2.62568   -2.34095  -0.769843   1.07994   -2.08591    0.561572  
C  2.35001   -1.04792  -0.453668   0.126681   0.431594   0.54339   
C  1.36975   -0.688592  0.466905  -0.949837  -0.793439   0.00498478
C  0.984306   0.700938  0.706808   0.216774   1.13088   -0.7173    
C  1.02091    1.69992  -0.228886   0.895598  -2.46359   -0.0678516 
C  0.642187   3.06242  -0.124821  -0.338865   1.8977     1.13899   
C -0.629994   3.34878   0.412962   0.678435   0.142112  -0.438628  
C -0.98968    4.65327   0.662466   0.222509   0.382246  -0.0536408 
C -0.118      5.69202   0.36874    0.205965   0.11218    0.631516  
N -0.424623   7.05415   0.817801   0.378096  -0.438211   0.569919  
O  0.0528788  7.44817   1.86648   -0.0501897 -0.520493  -0.602288  
O -1.15214    7.68705   0.111184  -0.651068   0.627779  -0.582303  
C  1.1097     5.43892  -0.208455   0.802113   0.60927    0.345269  
C  1.52443    4.14242  -0.405165  -0.476644  -0.870563  -0.379584  
C  0.627287  -1.76883   1.03506    0.902973   0.568404  -0.85788   
C  0.879558  -3.08358   0.694867   0.123338  -0.12267   -1.34712   
H  0.485083  -5.61047  -1.11427   -1.01795   -1.13339    0.308483  
H  1.84833   -6.25752  -2.07381    0.281626   0.282618   0.38725   
H  1.11865   -4.63426  -2.28599    0.434243   0.13061   -0.687219  
H  4.16168   -4.77746  -0.0181201  1.21972    0.650216   0.119959  
H  3.23589   -5.70339   1.13558   -0.487951   0.0722128 -0.469099  
H  3.51062   -6.28689  -0.560661   0.0791522 -0.208451   0.345453  
H  3.55347   -2.59646  -1.31308   -0.77334    0.291124  -0.0889189 
H  3.04194   -0.336874 -0.832453   0.0809451  0.833483  -0.35308   
H  0.706691   0.929808  1.7351    -0.216983   0.0559768 -0.293805  
H  1.3742     1.50774  -1.24745    0.109668  -0.538748   0.325158  
H -1.29861    2.52235   0.590469  -0.0518682  0.0888388  0.158865  
H -1.90027    4.92049   1.13784   -0.726419  -0.0901556  0.234529  
H  1.81725    6.26785  -0.355144  -0.417526  -0.427162  -0.0870664 
H  2.52908    3.99057  -0.801815  -0.406868  -0.253743   0.150789  
H -0.185947  -1.60271   1.69678   -0.442918   0.434516   0.426816  
H  0.11378   -3.81774   0.919701   0.454549  -0.142861   0.484562  
36
Energy=-232.472353732 Properties=species:S:1:pos:R:3:forces:R:3
C -1.73996    4.65429  -1.60564    0.736189  -0.164364  -0.575943  
N -1.94343    3.27876  -1.96362   -1.12365    0.667069  -0.726552  
C -2.90181    2.93113  -3.00386    1.01013    0.0412298  0.00211509
C -1.21625    2.30249  -1.33982    1.24634   -1.38579    1.40545   
C -0.0664812  1.73547  -1.93455   -1.91132    0.461338  -1.28064   
C  0.686644   0.784644 -1.32087   -0.0773316 -0.777192   0.113779  
C  0.380719   0.275946 -0.0618562 -0.930377   0.72055    1.16675   
C  1.19997   -0.686928  0.66615    1.19057   -0.135618  -1.22764   
C  2.48325   -0.982333  0.290984  -2.97323    0.0772146 -0.580083  
C  3.18571   -2.03919   0.969601   2.2102     0.0287845  1.08667   
C  3.2752    -3.41271   0.661239  -0.522655   1.19464    0.222796  
C  4.19962   -4.20048   1.30791    0.277888   0.276043   0.187001  
C  5.03077   -3.65822   2.27758    0.573214  -0.364559  -0.414863  
N  6.14121   -4.45255   2.81332   -0.488871  -0.147092  -0.964291  
O  6.84167   -5.07861   2.03848   -0.546143   0.362903   0.0998235 
O  6.27166   -4.43702   4.00155    0.290309   0.120674   1.11473   
C  4.92317   -2.32938   2.63404    0.919934   0.501082   0.486885  
C  4.05735   -1.50239   1.95724   -0.415413  -0.574634   0.00781601
C -0.759854   0.850556  0.578362   0.88241    0.14177   -1.04377   
C -1.51157    1.83994  -0.0249412  0.82806    0.985259  -0.405579  
H -1.09768    4.69504  -0.751898  -0.0711841 -0.0617208  1.07338   
H -2.61978    5.28357  -1.4831    -0.141446  -0.302219  -0.00507885
H -1.07308    5.06348  -2.36155   -0.156951   0.729454  -0.668332  
H -3.86304    2.9617   -2.56164   -1.39465    0.0363857  0.339155  
H -2.92757    3.59504  -3.89176    0.493352  -0.254492   0.465924  
H -2.70591    1.89831  -3.28749    0.0454745  0.0791384 -0.279569  
H  0.0640674  1.94016  -3.01263    0.300429   0.130122   0.747823  
H  1.4302     0.33781  -1.93349    0.810966  -0.283554  -0.0596529 
H  0.743395  -1.21502   1.50251    0.174497   0.271593  -0.193476  
H  2.93321   -0.52241  -0.595155  -0.109917  -0.152233   0.547709  
H  2.58688   -3.81069  -0.0663435  0.113937  -0.117191  -0.101674  
H  4.36396   -5.21949   1.06058   -0.145781  -0.660767  -0.298452  
H  5.64662   -1.90148   3.34311   -0.468212  -0.297262  -0.198951  
H  4.0554    -0.445988  2.22877   -0.20561   -0.359157  -0.334467  
H -1.04205    0.582767  1.56602    0.040892  -0.419807   0.606213  
H -2.1645     2.43207   0.606744  -0.462044  -0.367603  -0.31502   
36
Energy=-232.011247065 Properties=species:S:1:pos:R:3:forces:R:3
C  1.80735  -4.87701   2.36349    1.16418   -0.953875   -0.304539  
N  2.93108  -4.05812   1.99907    0.22286    0.158028    0.855575  
C  4.3111   -4.39492   2.32566   -0.862174  -0.246468    0.429796  
C  2.67455  -2.89034   1.33462   -0.816871   2.34097    -1.00356   
C  2.80633  -2.78754  -0.0686808  1.72618   -1.15364     1.43309   
C  2.52983  -1.6455   -0.752159   0.45573    1.05422    -0.332333  
C  2.10958  -0.474905 -0.127187  -2.70429    0.580299    1.70117   
C  1.35449   0.649849 -0.7989     0.948712   0.221462    0.279219  
C  0.212384  1.33022  -0.470977   0.251384  -2.01512    -0.401319  
C -0.366686  2.41008  -1.25491    1.48246    1.11987     0.275512  
C -1.69451   2.87099  -1.13615    0.89527   -0.606157   -0.166895  
C -2.03051   4.11902  -1.60821    0.317245   0.161093   -0.247988  
C -1.07713   4.91999  -2.22028   -0.225283   0.219982    0.00133187
N -1.39925   6.31434  -2.54135   -0.331802  -0.618941   -1.12607   
O -1.88146   6.57589  -3.62857    0.218697  -0.383626    0.513421  
O -1.14526   7.11411  -1.68988    0.211853   0.605538    0.715467  
C  0.214658  4.46745  -2.39621    0.827196   0.721086   -0.0558722 
C  0.59682   3.254    -1.87361   -0.598213  -0.275654   -0.310477  
C  1.93839  -0.555424  1.28885    0.128806  -0.939494   -0.946069  
C  2.1863   -1.72138   1.98672   -0.44483   -0.919101   -0.562321  
H  1.08339  -4.86222   1.5769    -0.790848   0.652093   -0.364033  
H  1.3492   -4.73423   3.34064    0.064949   0.230099    0.139295  
H  2.18085  -5.89306   2.25534    0.0148416 -0.525489    0.646809  
H  4.7125   -4.8528    1.45982    0.930646  -0.617671   -1.02674   
H  5.00239  -3.57763   2.61539   -0.91108   -0.137874    0.0430655 
H  4.25285  -5.15744   3.10071    0.294316   0.158743    0.230208  
H  3.35717  -3.6109   -0.558413  -0.751397   0.386612    0.0699065 
H  2.81227  -1.6566   -1.77585   -0.345653   0.220435   -0.908968  
H  1.98224   1.00424  -1.6157    -0.506674   0.083947   -0.268006  
H -0.474145  0.947814  0.291697   0.505982  -0.0186964  -0.0502585 
H -2.41945   2.2076   -0.69353   -0.117757   0.151502    0.140174  
H -2.99265   4.54703  -1.47533   -0.751117  -0.0300321   0.131675  
H  0.973168  5.14939  -2.80718   -0.424035  -0.403097    0.0406491 
H  1.64425   2.96856  -1.97904   -0.509793   0.00357619  0.214709  
H  1.55877   0.258721  1.85443   -0.233761   0.685012    0.050319  
H  1.76684  -1.811     2.9827     0.664271   0.0903768   0.164047  
36
Energy=-231.872792633 Properties=species:S:1:pos:R:3:forces:R:3
C -2.20291    1.40084    4.42569   0.0901662  0.0811867 -1.22385  
N -0.77648    1.42256    4.24796   0.656708   0.508992   0.9964   
C  0.0954398  1.95415    5.28803  -0.641568   0.159758  -0.28853  
C -0.208852   0.878349   3.12874   0.563301  -1.03442   -2.33081  
C  0.277387  -0.448457   3.11034   0.364465   1.56658    1.82069  
C  0.819432  -1.01833    2.0016    0.893842  -0.302354  -1.1004   
C  0.957471  -0.338954   0.794591 -1.57394    2.0162    -2.19673  
C  1.1493    -0.719039  -0.667675  2.25926   -0.146754   1.27737  
C  1.9074     0.0185356 -1.53722  -2.49727   -0.257679   1.26833  
C  2.24052   -0.505512  -2.84442   1.6188    -0.516274  -0.533962 
C  1.89086   -0.0101769 -4.11802   0.0148005 -0.370289   1.09098  
C  2.56112   -0.456712  -5.23366   0.167998  -0.28964    0.0899489
C  3.56488   -1.40759   -5.11789   0.71784   -0.0165551 -0.219788 
N  4.40206   -1.73351   -6.27721   0.0846763 -0.0974035  1.18346  
O  5.54445   -2.11264   -6.09235  -0.562568   0.111405   0.215298 
O  3.89117   -1.58161   -7.34729  -0.388178   0.160454  -1.20928  
C  3.88603   -1.94614   -3.88855   1.06637   -0.299342   0.344991 
C  3.282     -1.4696    -2.74852  -0.656868  -0.114406  -0.326307 
C  0.448106   0.995601   0.772788 -0.128002  -0.716327   1.4408   
C -0.133285   1.57091    1.88587  -0.8184    -0.671867   0.63792  
H -2.55117    2.31977    4.00458  -0.856055   1.28765    0.308392 
H -2.62477    1.22016    5.41286   0.525681  -0.0517632  0.0231612
H -2.60345    0.697759   3.6985   -0.0337968 -0.692797   0.287134 
H  0.152982   1.19977    6.02834   0.40603   -0.802189   1.31515  
H  1.13525    2.22959    5.01834  -0.913699  -0.112424  -0.447768 
H -0.437421   2.79816    5.72306   0.278166   0.334504   0.0471865
H  0.399582  -0.92628    4.09924  -0.408001  -0.0206024 -0.748163 
H  1.27982   -1.96174    2.1624    0.105823  -0.908564  -0.359958 
H  0.87997   -1.74472   -0.917236  0.102001   0.245005  -0.0525834
H  2.12183    1.07496   -1.34431   0.142026  -0.536956   0.0205405
H  1.07892    0.696057  -4.17743   0.0916168  0.147771  -0.146213 
H  2.39394   -0.0617253 -6.20454  -0.3547     0.326995  -0.567693 
H  4.73962   -2.6348    -3.80841  -0.536453   0.22487   -0.135508 
H  3.61622   -1.8782    -1.79402  -0.338004   0.358654  -0.218542 
H  0.442798   1.57877   -0.114178  0.0334195  0.124211  -0.564267 
H -0.752496   2.4481     1.73395   0.524512   0.304374   0.302595 
36
Energy=-231.88907805 Properties=species:S:1:pos:R:3:forces:R:3
C  3.33042  -0.839181  -5.0268      0.311556   -1.93285   -1.23923   
N  3.667    -1.64972   -3.88292     0.223166    0.475261   0.0838272 
C  4.54193  -2.81294   -3.93639     0.107587    1.1833    -0.0076032 
C  3.17651  -1.20634   -2.68548    -0.95355     0.821977   2.22664   
C  3.95285  -0.413479  -1.81035     0.9128     -2.0352    -0.969627  
C  3.47628   0.0610503 -0.629011   -0.231752   -0.102519   1.20473   
C  2.18907  -0.207042  -0.172171   -3.4689      0.861581  -1.08959   
C  1.33535   0.578876   0.814167    0.753459   -1.37374    0.734026  
C -0.019461  0.580458   1.01247     1.58792    -0.759263  -2.26017   
C -0.781589  0.99765    2.1337     -0.23396     1.54578    1.62853   
C -0.43139   0.467281   3.39295    -0.457719    0.325185  -0.474781  
C -1.04195   0.944073   4.53015    -0.280418    0.158767  -0.00552989
C -2.01609   1.92847    4.44582    -0.00299058  0.702733   0.351583  
N -2.51954   2.56735    5.66626     0.228714    0.316376  -1.05854   
O -2.69893   3.77184    5.67008     0.0682839  -0.529822  -0.357081  
O -2.70471   1.84022    6.59693    -0.14293    -0.657263   1.07984   
C -2.41327   2.42268    3.22007    -0.169613    1.07292   -0.24702   
C -1.77299   2.01587    2.07283     0.188784   -0.852308  -0.292087  
C  1.36924  -0.982074  -1.04862     1.34156     0.371955  -0.463246  
C  1.83545  -1.44088   -2.26521     0.516247    0.821015  -0.613633  
H  4.24769  -0.608986  -5.52547     0.905273    1.01636   -0.281214  
H  2.67554   0.0278165 -4.95921     0.243213   -0.412951   0.706276  
H  2.92437  -1.57895   -5.7134     -0.97074     0.127435  -0.719548  
H  3.93315  -3.65017   -4.1575     -0.620786   -1.24107   -0.36467   
H  5.35121  -2.7861    -4.69411    -0.367708    0.47019    0.451491  
H  4.94265  -2.95654   -2.93422     0.261109    0.051079  -0.0912484 
H  5.03605  -0.383339  -2.02704    -0.701323    0.44555    0.0392699 
H  4.20409   0.513254  -0.00161328  0.16879     0.82162    0.562878  
H  1.99397   1.02236    1.56007    -0.41589     0.222057   0.17721   
H -0.704154  0.213269   0.240725    0.480402   -0.0244006 -0.15324   
H  0.298419 -0.325321   3.41951     0.0957672   0.0950313  0.151581  
H -0.762278  0.638348   5.50733     0.266249   -0.430732   0.560787  
H -3.125     3.26009    3.18174     0.253477   -0.547635   0.0456863 
H -2.07578   2.48364    1.13516     0.322024   -0.345033   0.177126  
H  0.35153  -1.18784   -0.82783    -0.469261   -0.0471321  0.346624  
H  1.10205  -1.75738   -2.99863     0.251161   -0.614251   0.159968  
36
Energy=-233.896353149 Properties=species:S:1:pos:R:3:forces:R:3
C  6.80348   0.59186    0.902696  -0.32479     0.106168   -0.374785 
N  5.97522  -0.583722   1.04182    0.563876   -0.262706   -0.0783404
C  6.63454  -1.86538    1.14704   -0.500344   -0.588746    0.0507074
C  4.63578  -0.536045   0.755939  -0.195792    0.00672653  0.13821  
C  4.10643   0.288166  -0.240166   0.0657102   0.0938932  -0.171456 
C  2.7657    0.342552  -0.519778  -0.459227   -0.171667    0.119189 
C  1.8243   -0.395549   0.230358   0.405208    0.294599   -0.142402 
C  0.391655 -0.321762   0.0814657 -0.231385    0.0580982  -0.269033 
C -0.287665  0.536685  -0.717099   0.0270316  -0.302932    0.261312 
C -1.72092   0.630836  -0.848396   0.0133102   0.130174   -0.266334 
C -2.61545  -0.0985892 -0.0621474  0.349832   -0.26969     0.366047 
C -3.96488   0.077738  -0.144552  -0.393895   -0.150233    0.111497 
C -4.49478   0.960616  -1.09215   -0.275908   -0.244618    0.835968 
N -5.89803   1.14924   -1.15129   -0.901965    0.230787   -0.470995 
O -6.62819   0.470566  -0.440895   0.474106    0.19223    -0.133125 
O -6.32778   1.98091   -1.94824    0.275352   -0.336965    0.390069 
C -3.65072   1.69369   -1.89882    0.628335    0.229872   -0.7351   
C -2.28485   1.50841   -1.78981    0.179481    0.223956   -0.225172 
C  2.38022  -1.21212    1.22283   -0.912474   -0.131763    0.115238 
C  3.71524  -1.29302    1.48765    0.199395   -0.441712    0.351711 
H  7.24528   0.830219   1.86063    0.351528   -0.0564727   0.349012 
H  6.14128   1.42621    0.658389   0.257006   -0.0176899  -0.0737106
H  7.61185   0.523447   0.148075  -0.43572    -0.189192    0.213242 
H  7.16881  -2.01322    2.0925     0.0727111   0.301415   -0.119596 
H  5.88867  -2.67862    1.08526    0.157312    0.430262    0.0625864
H  7.31272  -2.04182    0.303095   0.151141    0.252796    0.122906 
H  4.78558   0.86643   -0.842305   0.0432257   0.0879777  -0.153147 
H  2.45168   0.933438  -1.3618    -0.137812    0.155117   -0.0363912
H -0.19563  -1.02843    0.667336   0.340799    0.0907432  -0.0349317
H  0.26226   1.24784   -1.29913    0.193179    0.214959   -0.249944 
H -2.2334   -0.813566   0.649038   0.00443138  0.032013    0.0948145
H -4.59965  -0.467468   0.548726  -0.112651    0.161626   -0.361532 
H -4.04982   2.37478   -2.65148    0.0330399  -0.227537    0.323824 
H -1.61755   2.04606   -2.46237   -0.191322   -0.0299196   0.225518 
H  1.68464  -1.78065    1.82824    0.0892326  -0.0630883   0.0592981
H  4.01477  -1.94257    2.30893    0.198042    0.191519   -0.295157 
36
Energy=-233.180426318 Properties=species:S:1:pos:R:3:forces:R:3
C -4.24837    1.69688    0.0551341  0.418008    0.540707   -0.223346  
N -3.39691    1.34859    1.16935   -0.847525   -0.00414908  0.674973  
C -3.84572    1.65135    2.50967   -0.120054    0.605652    0.263281  
C -2.08115    1.01482    0.981021   0.129005   -0.266609   -0.124391  
C -1.29405    1.58779   -0.0209445 -0.00325231  0.124767   -0.0361484 
C  0.0193474  1.24715   -0.215032   0.345818   -0.325131    0.162701  
C  0.643864   0.24343    0.557146  -0.486441    0.559455   -0.506896  
C  1.97217   -0.26498    0.31377    0.845305    0.0578697  -0.0675482 
C  2.71009   -0.148484  -0.816724  -0.702996   -0.628386   -0.850989  
C  3.95698   -0.812444  -1.18581    0.508255    0.344226    1.88142   
C  4.50065   -1.04133   -2.45169   -1.13731     0.607982   -0.0339808 
C  5.79045   -1.44781   -2.62503    0.687953   -0.30275    -0.0131275 
C  6.59018   -1.72014   -1.50947   -0.589656    0.229456   -0.640645  
N  7.92984   -2.13921   -1.70508    2.05854    -0.201572   -0.0915943 
O  8.22825   -3.32157   -1.59839   -0.620703    0.771817   -0.0104173 
O  8.75576   -1.26202   -1.94977   -0.773773   -0.533833    0.0672214 
C  6.09252   -1.5203    -0.23946   -0.243485   -0.424394    0.662046  
C  4.78557   -1.09553   -0.0868578  0.247675   -0.236346    0.195237  
C -0.166541  -0.315507   1.55298    0.968752   -0.447426    0.0667247 
C -1.46507    0.0386467  1.77055   -0.285964   -0.12719     0.460016  
H -4.60704    0.797023  -0.425745  -0.310462   -0.403868   -0.0916567 
H -3.6105     2.19814   -0.677131  -0.459098    0.238128   -0.151832  
H -5.11815    2.33998    0.294922   0.706955   -0.343535    0.159621  
H -3.64011    0.876007   3.2565    -0.132728   -0.0491442  -0.384517  
H -3.34235    2.5667     2.87058    0.0467143  -0.107064    0.00759151
H -4.91436    1.89896    2.51263    0.214312   -0.395197   -0.069466  
H -1.72486    2.36159   -0.632367   0.0924529   0.135414   -0.131859  
H  0.578914   1.80079   -0.94791    0.159144   -0.057252   -0.169068  
H  2.42981   -0.782165   1.15675   -0.350728   -0.141512   -0.132459  
H  2.28396    0.348299  -1.66439   -0.456277    0.318932   -0.302476  
H  3.89237   -0.875697  -3.32662   -0.104877    0.131906   -0.075168  
H  6.17221   -1.53445   -3.63873    0.0768425  -0.175794    0.304829  
H  6.6995    -1.742      0.639232  -0.115772    0.0976665  -0.324807  
H  4.37239   -0.988294   0.915371   0.360128    0.101537   -0.319793  
H  0.276351  -1.10041    2.1541    -0.0865795  -0.0188753   0.0781557 
H -1.99519   -0.496631   2.55705   -0.038178    0.324513   -0.231633  
36
Energy=-233.138838166 Properties=species:S:1:pos:R:3:forces:R:3
C  6.87348    0.403127  -0.41147  -0.110369   -0.464605    -0.663576  
N  6.05945   -0.526403   0.338066  0.59833    -0.422918     0.792252  
C  6.68184   -1.62914    1.03683   1.15836     0.276789     0.0902214 
C  4.70096   -0.580511   0.165794 -0.502227    0.310537    -0.0199852 
C  4.08817   -0.355659  -1.06939   0.324266   -0.201302    -0.0380558 
C  2.72886   -0.400765  -1.2396   -0.756585   -0.0934359    0.405558  
C  1.85536   -0.621531  -0.152414  1.48711     1.53744     -0.195193  
C  0.420467  -0.352906  -0.189103 -1.30308    -0.519168    -0.21719   
C -0.349566   0.76205   -0.194876  1.51745    -1.3978       0.350332  
C -1.79315    0.768214  -0.180489 -0.700062    0.415553    -0.567963  
C -2.60753   -0.15261    0.482292  0.846862   -0.273732     0.129218  
C -3.96549   -0.0337309  0.508332 -0.634789    0.0343366    0.124715  
C -4.58777    0.9959    -0.206393  0.111339   -0.334731     0.777137  
N -5.99784    1.12716   -0.15394  -1.4402     -3.20743e-05 -0.354993  
O -6.59188    0.812555   0.869056  0.591436    0.0573259   -0.399747  
O -6.57394    1.52475   -1.16465   0.579614   -0.0672927    0.595008  
C -3.82512    1.92185   -0.885751  0.330832    0.273274    -0.750826  
C -2.44877    1.78962   -0.888509  0.232298    0.22865     -0.0361592 
C  2.4943    -0.842628   1.07385  -1.27079    -0.0178572   -0.00895446
C  3.84683   -0.827647   1.24524   0.512234   -0.323076     0.360799  
H  6.47635    1.40401   -0.310668 -0.0932788   0.324742     0.242961  
H  6.74694    0.131333  -1.4624    0.568596    0.177981    -0.383564  
H  7.95197    0.423855  -0.158437 -0.816025   -0.338094     0.116529  
H  6.20948   -2.6087     0.900683 -0.276592    0.42431     -0.0453659 
H  7.71585   -1.73172    0.660241 -0.32306    -0.0179648    0.025938  
H  6.79286   -1.41333    2.1066   -0.20855    -0.136391     0.0781402 
H  4.71315   -0.187854  -1.9293    0.00511648  0.0519618   -0.156347  
H  2.3444    -0.306799  -2.23965  -0.245497    0.216764    -0.101634  
H -0.0923147 -1.3132    -0.238333 -0.447749    0.0496059    0.056397  
H  0.125911   1.72007   -0.139833  0.163294    0.381402    -0.198273  
H -2.154     -0.977357   1.00863   0.123947   -0.005481     0.096868  
H -4.53397   -0.741895   1.10512  -0.130994    0.221289    -0.299372  
H -4.29685    2.7211    -1.45876   0.0585667  -0.278527     0.252278  
H -1.84628    2.48784   -1.46832  -0.177175   -0.0860735    0.249471  
H  1.85316   -0.999788   1.93281   0.0627323   0.0224436    0.0807738 
H  4.21547   -0.982108   2.25834   0.16464    -0.0259242   -0.387397  
36
Energy=-233.368835919 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68885  -0.213837    1.34513    0.662615  -0.245257   -0.325977  
N  5.92719  -1.20304     0.615723  -0.310646   0.29299     0.199687  
C  6.60286  -2.24643    -0.122336  -0.0315841 -0.84109     0.609173  
C  4.60532  -0.958174    0.349631  -0.490338  -0.16656     0.0455759 
C  4.11401   0.322952    0.0867933  0.199309   0.138638   -0.0193202 
C  2.79033   0.568953   -0.170276  -0.542892  -0.267846   -0.0202323 
C  1.82556  -0.461087   -0.126016   0.73736    0.383808    0.10475   
C  0.402679 -0.268005   -0.262429  -0.548598   0.42198    -0.103181  
C -0.262587  0.912387   -0.247939   0.692965  -1.26865     0.475515  
C -1.70013   1.0446     -0.304544  -0.685174   0.575797   -0.758868  
C -2.63522   0.303287    0.42105    1.00155   -0.293698    0.147559  
C -3.9731    0.556873    0.353027  -0.84699    0.121324   -0.161436  
C -4.45165   1.53926    -0.521106   0.510308  -0.194809    0.682978  
N -5.83993   1.81812    -0.580171  -2.09466   -0.105953   -0.0350916 
O -6.29525   2.7532      0.0653644  0.677432  -0.470483   -0.438646  
O -6.54281   1.0676     -1.25409    0.766191   0.49569     0.441956  
C -3.56668   2.28851    -1.26676    0.266752   0.203384   -0.542486  
C -2.21296   2.02302    -1.17293    0.249581   0.160844    0.00599622
C  2.34342  -1.73452     0.140506  -1.03586   -0.0761532  -0.120078  
C  3.66285  -1.99122     0.368902   0.258603  -0.530845   -0.028734  
H  7.21507   0.393967    0.621735   0.374596   0.6829     -0.171655  
H  7.45683  -0.764081    1.89449   -0.061757   0.111045    0.283366  
H  6.14176   0.455765    2.03789   -0.0822217 -0.80931    -0.556847  
H  7.67629  -2.07114    -0.257341  -0.332685   0.325128    0.00543072
H  6.51477  -3.19129     0.444215   0.163445   0.0315299  -0.0455501 
H  6.13363  -2.45554    -1.09157    0.0825296  0.438585    0.133466  
H  4.8124    1.14029     0.0376673  0.0900895  0.144771    0.00723757
H  2.5107    1.56837    -0.452631  -0.160725   0.155001    0.0555523 
H -0.189086 -1.17209    -0.403756   0.157716   0.0960764   0.104653  
H  0.291509  1.81737    -0.103337   0.115026   0.367687   -0.167707  
H -2.29445  -0.485307    1.07292    0.124315   0.00331613  0.114811  
H -4.63868  -0.00742133  1.00063   -0.0582957  0.160971   -0.31459   
H -3.92609   3.04758    -1.96268    0.0652034 -0.23414     0.271598  
H -1.51539   2.57642    -1.80049   -0.203991  -0.0564114   0.233323  
H  1.62822  -2.5462      0.197416   0.0698034 -0.0900889   0.00559112
H  3.93058  -3.02199     0.596889   0.221038   0.339826   -0.11782   
36
Energy=-233.31886733 Properties=species:S:1:pos:R:3:forces:R:3
C  5.89964   3.18952   -0.98213     0.866495   -0.265504   -0.0950754 
N  5.72657   2.00593   -0.169774   -0.677879   -0.144477    0.362514  
C  6.84665   1.2021     0.267196    1.00186     0.895058   -0.277852  
C  4.47758   1.45263   -0.0604054  -0.534298   -0.0962482   0.283872  
C  3.55683   1.45625   -1.11111     0.197228    0.10507    -0.0956657 
C  2.30434   0.910965  -0.998629   -0.717663   -0.639166    0.466012  
C  1.84525   0.359938   0.217649    1.03804     0.0329124   0.172991  
C  0.560071 -0.217979   0.55066    -1.19859    -0.0490305  -1.30643   
C -0.244436 -0.830382  -0.351472    0.730123    1.69122     0.800606  
C -1.62953  -1.1807    -0.113706   -0.658811   -1.51614     0.312257  
C -2.73753  -0.336908  -0.00998106  0.991039    0.57984    -0.155902  
C -4.00664  -0.817976   0.119592   -0.57414    -0.155756    0.140323  
C -4.22067  -2.19668    0.227163   -0.291135    0.801223   -0.37479   
N -5.54731  -2.68176    0.340857   -0.98432    -0.808556    0.281121  
O -6.46077  -1.8967     0.559222    0.611879   -0.169981   -0.184798  
O -5.71972  -3.8949     0.240631    0.182677    0.689792    0.00298324
C -3.15577  -3.06808    0.142355    0.592962   -0.578608    0.25954   
C -1.87827  -2.5591    -0.00168108  0.0263291  -0.198679   -0.0723662 
C  2.78623   0.369719   1.25462    -0.65125    -0.0795063   0.356291  
C  4.04367   0.884512   1.14159     0.493611   -0.0762117   0.407617  
H  6.14691   2.86755   -1.98454     0.0425314   0.165303   -0.778052  
H  6.78975   3.69369   -0.597579   -0.146511    0.283811    0.0356217 
H  5.05868   3.90861   -1.03941     0.307755   -0.814461    0.482062  
H  6.72664   0.117761   0.162255   -0.448137    0.35636     0.0299167 
H  7.72361   1.47503   -0.347582   -0.243674   -0.115804    0.070727  
H  7.13754   1.44798    1.2959     -0.149974   -0.173744    0.0918539 
H  3.86277   1.8612    -2.06012    -0.0131141   0.0964081  -0.138868  
H  1.69145   0.873803  -1.88165    -0.286732    0.0891568  -0.0687608 
H  0.169868 -0.0890497  1.55994     0.356047   -0.0202471  -0.167628  
H  0.109009 -0.964461  -1.35348     0.118404   -0.198887   -0.345572  
H -2.5949    0.731212  -0.0513629   0.117592    0.107511   -0.0982518 
H -4.82978  -0.108563   0.119188    0.00959424 -0.371015    0.14418   
H -3.30591  -4.1441     0.238875   -0.0781265   0.373307   -0.0540376 
H -1.02962  -3.24197   -0.0150022  -0.253727    0.161937   -0.107854  
H  2.46164  -0.0313564  2.20717     0.119237   -0.00943594  0.0381299 
H  4.66697   0.859404   2.03434     0.104686    0.0525512  -0.41671   
36
Energy=-233.305506161 Properties=species:S:1:pos:R:3:forces:R:3
C  5.3842     0.280094 -3.9545   -0.216905    0.328059  -0.960132 
N  4.07554   -0.332589 -4.00945  -0.100402   -0.346453   0.0929771
C  3.47391   -0.680765 -5.27745   0.740405   -1.03859   -0.335522 
C  3.26694   -0.292611 -2.9037   -0.212705   -0.12163    0.492092 
C  3.23753    0.797385 -2.03032   0.112633    0.0295861 -0.106159 
C  2.4355     0.833362 -0.919388 -0.840786   -0.272786   0.558238 
C  1.62668   -0.265669 -0.556524  0.0897757  -0.232452  -0.903083 
C  0.750494  -0.447601  0.582601 -0.299816    1.11545    1.0133   
C  0.0924853  0.567993  1.19228   1.26815     0.456485   0.486882 
C -0.519025   0.575117  2.51602  -1.09866    -1.46302   -0.459562 
C -0.494463   1.55074   3.51501   0.582969    0.434973  -0.947777 
C -1.30195    1.48712   4.61171  -0.149523   -0.0240536  0.477404 
C -2.13739    0.379993  4.79752   0.00110636  0.922033   0.158403 
N -2.98596    0.338537  5.93172  -0.682273   -0.464859   0.812281 
O -2.86917    1.18918   6.80417   0.0940132  -0.217581  -0.536861 
O -3.79669   -0.582989  6.00253   0.42139     0.474127  -0.125508 
C -2.18643   -0.614127  3.84365   0.229703   -0.884829  -0.417311 
C -1.36811   -0.523265  2.73283  -0.148994   -0.415992   0.307144 
C  1.67526   -1.34512  -1.44719  -0.213302   -0.362207   0.609501 
C  2.44891   -1.37654  -2.56944  -0.0432435  -0.422604  -0.430419 
H  5.25876    1.32603  -3.70974   0.306312    0.497605   0.186304 
H  5.76338    0.252014 -4.97909   0.289563   -0.100674   0.162928 
H  6.1351    -0.156131 -3.26642  -0.784998   -0.168261  -0.265162 
H  3.44738    0.135289 -6.00858  -0.0838862   0.187958   0.315208 
H  4.08258   -1.48246  -5.73386  -0.0619986   0.127964  -0.0835705
H  2.47319   -1.11635  -5.16724   0.254645    0.471491   0.232282 
H  3.83368    1.66137  -2.26768   0.0554976   0.130016   0.0976167
H  2.40504    1.74598  -0.35111   0.0307368   0.062839   0.297761 
H  0.675236  -1.43482   1.03786   0.183565    0.118277  -0.336531 
H  0.154155   1.55113   0.772082  0.251057    0.437939  -0.323232 
H  0.169053   2.39483   3.41404   0.0424971   0.129068  -0.139381 
H -1.28635    2.31732   5.31267  -0.100301   -0.385317   0.0603918
H -2.82207   -1.48962   3.98198   0.116362    0.3736     0.0363783
H -1.36494   -1.33298   2.00411  -0.184102    0.304025   0.177234 
H  1.07849   -2.21209  -1.19069   0.014019   -0.0478782 -0.123941 
H  2.41984   -2.29062  -3.16083   0.137488    0.367687  -0.0801763
36
Energy=-233.005708139 Properties=species:S:1:pos:R:3:forces:R:3
C -0.527887   2.36433    4.97624   -0.0331127   0.24122   -0.416307  
N  0.770079   2.18401    4.36785    0.321491   -0.0764556  0.366715  
C  1.94359    2.70477    5.03254   -0.14429     0.684265   0.460973  
C  0.884593   1.81406    3.05327    0.0441424  -0.253129  -0.307644  
C -0.0322347  2.20968    2.0762     0.143465    0.287647   0.0700571 
C  0.0773481  1.83203    0.763151   0.496154   -0.383973  -0.884551  
C  1.1017     0.963307   0.327559  -0.526249   -1.72824    1.28794   
C  1.13651    0.132785  -0.896214   0.100637    1.34136   -1.15601   
C  1.22038   -1.17834   -1.22793    0.106866    1.39861    0.98527   
C  1.39395   -1.70194   -2.56076   -0.27932    -0.457706  -0.348728  
C  1.79427   -0.936241  -3.65797    0.00036576  0.470629   0.564871  
C  2.02617   -1.48859   -4.88271    0.200251   -0.283193  -0.659122  
C  1.79136   -2.85297   -5.08655    0.487745    0.615924   0.337796  
N  2.05486   -3.43051   -6.35361    0.0055884  -0.546124  -1.9046    
O  3.21182   -3.52165   -6.74289   -0.629185    0.222822   0.55846   
O  1.09257   -3.7827    -7.03292    0.586124    0.178122   0.789413  
C  1.38373   -3.64664   -4.03562   -0.577067   -0.33065    0.297436  
C  1.16665   -3.06799   -2.79874   -0.0588152  -0.0143947  0.428071  
C  2.00603    0.580705   1.32589    0.12082    -0.512098  -0.52258   
C  1.91982    0.975404   2.62809    0.515117    0.136349   0.458661  
H -0.650313   1.64439    5.77395    0.0488821  -0.164375   0.491974  
H -1.27558    2.10976    4.22092   -0.0134765   0.185908   0.2131    
H -0.733246   3.37595    5.37879    0.27935    -0.319687  -0.307856  
H  2.89707    2.26158    4.72326   -0.533321   -0.16286    0.0262025 
H  2.0273     3.78758    4.82759    0.0434074  -0.0291276 -0.0491566 
H  1.83398    2.6329     6.12164    0.0334978  -0.313774  -0.194269  
H -0.828186   2.8764     2.35931   -0.126034    0.117495  -0.0772848 
H -0.617671   2.25426    0.0592939 -0.237994   -0.175817  -0.223602  
H  1.16956    0.856166  -1.71056   -0.24877    -0.278288  -0.544628  
H  1.19817   -1.9122    -0.44827   -0.110552   -0.289564   0.329533  
H  1.9449     0.124614  -3.53616    0.08749     0.0416923  0.0443554 
H  2.408     -0.848406  -5.6734    -0.185797   -0.314527  -0.0255751 
H  1.18312   -4.70856   -4.18312    0.119189    0.351025   0.00116739
H  0.793031  -3.68187   -1.98005    0.21394     0.0948465 -0.201246  
H  2.796     -0.0987427  1.02945    0.00963791 -0.0188517  0.106344  
H  2.66938    0.579831   3.31206   -0.260178    0.284925   0.00482013
36
Energy=-233.685780238 Properties=species:S:1:pos:R:3:forces:R:3
C  2.63342  -0.524841   5.44548    0.289987    0.011856    0.373551   
N  3.49118  -0.680922   4.29253   -0.192298    0.235446    0.137985   
C  4.92581  -0.678932   4.46756    0.362011   -0.560614   -0.514338   
C  2.96629  -0.48682    3.04157    0.0534771  -0.23409    -0.350865   
C  1.95656   0.443636   2.78377   -0.0442701   0.148829    0.0476323  
C  1.42529   0.631178   1.53425    0.0290397  -0.140861   -0.496812   
C  1.83077  -0.155021   0.433707  -0.132929    0.141973    0.525138   
C  1.26003  -0.104528  -0.88985   -0.22971     0.432097   -0.49848    
C  0.189906  0.634211  -1.2709     0.180291    0.132959    0.206384   
C -0.429759  0.724394  -2.57184   -0.106573   -0.325425   -0.192346   
C  0.279     0.447541  -3.74292    0.44562    -0.280179    0.220507   
C -0.32708   0.395787  -4.9631    -0.0303512   0.0713575  -0.597661   
C -1.68861   0.698141  -5.07724    0.224702   -0.390977   -0.244734   
N -2.32313   0.639002  -6.34322   -0.00489793 -0.326546   -1.13884    
O -3.53488   0.480765  -6.41412    0.483389    0.238725    0.375267   
O -1.59975   0.705751  -7.33507   -0.293163    0.0314721   0.502847   
C -2.42677   0.989194  -3.94988   -0.319757    0.448916    0.777679   
C -1.79452   1.02384   -2.7207    -0.115775    0.221389    0.42124    
C  2.84237  -1.08034    0.718851  -0.222681   -0.202186   -0.88852    
C  3.39568  -1.25262    1.953      0.464686   -0.275321    0.000834123
H  3.22753  -0.0891204  6.23719    0.00976701  0.336437    0.354791   
H  2.36447  -1.52804    5.78548   -0.34736    -0.0548952   0.0512087  
H  1.71667   0.0837492  5.31592    0.673032   -0.46317    -0.169513   
H  5.25028  -1.07766    5.43551   -0.380316    0.189756   -0.140642   
H  5.39027  -1.32292    3.69876   -0.227672    0.133218    0.283594   
H  5.36541   0.312977   4.30575   -0.135069    0.12028     0.256617   
H  1.61784   1.07009    3.59063   -0.0865079   0.154374    0.00754201 
H  0.717134  1.43015    1.40419   -0.203053    0.0192724  -0.0758825  
H  1.73851  -0.719035  -1.65207   -0.0240404   0.00144496  0.282086   
H -0.305652  1.2423    -0.541812  -0.217952    0.104747    0.455853   
H  1.33744   0.248915  -3.68637    0.0601604  -0.0631349   0.0669592  
H  0.268529  0.101004  -5.82286   -0.349771    0.224104   -0.0160882  
H -3.4854    1.24074   -4.02535    0.353929   -0.151283   -0.0714678  
H -2.3631    1.30598   -1.83538    0.0833942  -0.179258   -0.208248   
H  3.16646  -1.71147   -0.0998167  0.0904791  -0.0530958   0.0581226  
H  4.1526   -2.02992    2.04796   -0.139819    0.302384    0.198602   
36
Energy=-233.246870573 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8946    -0.910514   -0.597699  0.323073   0.048704   -0.16106   
N  5.88028   -0.439474   -1.51335   0.464517   0.175867    0.275685  
C  6.27569    0.28222    -2.70157  -0.47099   -0.291483   -0.724282  
C  4.57927   -0.368202   -1.08861  -0.538964  -0.0910422  -0.0687398 
C  4.2324    -0.0659487   0.230511  0.187354   0.0489219  -0.145966  
C  2.93137   -0.00372104  0.65729  -1.33736    0.0953939  -0.178736  
C  1.85551   -0.302466   -0.207008  0.974807  -0.0315985  -0.837078  
C  0.409305  -0.369475   -0.031861 -1.08524    0.818428    1.75371   
C -0.339021   0.654116    0.446031  0.741687  -0.149808   -0.248612  
C -1.72505    0.679003    0.855122 -0.63336   -0.488527    0.179055  
C -2.701     -0.0327198   0.154141  0.42818   -0.319291   -0.259817  
C -3.97906   -0.15602     0.612634 -0.632262  -0.0944368   0.00465006
C -4.36486    0.504677    1.78432  -0.0706404 -0.417372   -0.208032  
N -5.69254    0.3745      2.26302  -1.077     -0.635011    0.169075  
O -6.02619    0.91871     3.30748   0.441716  -0.0608804  -0.542113  
O -6.45304   -0.335478    1.60798   0.347354   0.45103     0.281378  
C -3.43861    1.22922     2.50379   0.552505   0.734104    0.181396  
C -2.14466    1.33071     2.02713   0.486194   0.316237   -0.0222034 
C  2.22997   -0.603305   -1.52235  -0.594519  -0.352693    0.0978928 
C  3.52039   -0.63909    -1.96108   0.290012  -0.0209419  -0.581823  
H  7.82902   -0.442391   -0.875851  0.344302   0.205067    0.169821  
H  7.02527   -1.98003    -0.7805   -0.0144729 -0.215155    0.305736  
H  6.71925   -0.734994    0.482132 -0.0725095 -0.0672355  -0.754323  
H  7.32577    0.132321   -2.97734  -0.264529  -0.0182337   0.39166   
H  5.67853   -0.0763644  -3.55967   0.215321   0.00603713  0.202248  
H  6.05619    1.35497    -2.6356    0.210886   0.0297743   0.224974  
H  5.01819    0.174005    0.925617 -0.034822   0.0549002   0.171046  
H  2.74836    0.324755    1.66494  -0.192143  -0.109681    0.240806  
H -0.0810009 -1.33641    -0.142138  0.261574   0.115812   -0.21227   
H  0.11765    1.61454     0.572335  0.572269   0.329151    0.230847  
H -2.43838   -0.51909    -0.771825  0.119948  -0.0661312  -0.032864  
H -4.66803   -0.786122    0.056654 -0.105368   0.314599    0.253064  
H -3.72839    1.76105     3.41091   0.0154528 -0.262287   -0.293672  
H -1.42428    1.94637     2.56444  -0.148392  -0.25367    -0.0396416 
H  1.42993   -0.853076   -2.20874   0.0823238  0.0133457  -0.105797  
H  3.67797   -0.919118   -3.0017    0.21311    0.188105    0.283984  
36
Energy=-232.873275894 Properties=species:S:1:pos:R:3:forces:R:3
C  1.77433   -4.71552     3.03913    0.0291647   0.110539  -0.107939 
N  2.67047   -3.58598     2.9441     0.200358   -0.610446   0.269741 
C  3.83879   -3.5303      3.7932    -0.0849243   0.340098   0.671879 
C  2.26342   -2.44433     2.30453   -0.00344195  0.409993  -0.407448 
C  0.935559  -2.01012     2.3094     0.114057   -0.185292   0.406558 
C  0.526961  -0.873185    1.66199    0.274669    0.644482  -0.522456 
C  1.42336   -0.0975294   0.894824  -0.556314   -2.14892   -0.199668 
C  1.0103     0.906585   -0.0831188 -0.586798    1.55498   -0.43725  
C  0.48762    0.880114   -1.33301    1.74291    -0.993651   0.947452 
C  0.331367   2.00584    -2.24408   -1.12792     1.2064     0.792104 
C  0.792178   2.18268    -3.55052    0.241806   -1.2182     0.606313 
C  0.387981   3.22751    -4.32758   -0.128295    0.794406  -0.34703  
C -0.4589     4.20517    -3.79355    0.0850247  -0.75471   -0.219516 
N -0.894475   5.28402    -4.60287   -0.155838    1.40292   -1.40851  
O -2.06456    5.33977    -4.95809    0.651191   -0.250817   0.603    
O -0.0503335  6.10551    -4.95512   -0.470067   -0.750367   0.395332 
C -0.929927   4.07918    -2.50406   -0.0803051   0.23083    0.625316 
C -0.517146   3.00486    -1.73772    0.0513096   0.186672   0.163412 
C  2.74692   -0.554606    0.905312  -0.2796      1.04273   -0.734529 
C  3.16619   -1.66854     1.57038    0.51954    -0.237343   0.369104 
H  2.34302   -5.57        3.37987    0.0887062  -0.188144   0.2127   
H  1.44042   -4.95778     2.02712   -0.27908     0.069903   0.061562 
H  0.895572  -4.58894     3.70196    0.347847    0.098796  -0.181111 
H  4.79294   -3.46095     3.25843   -0.219084   -0.237918  -0.14223  
H  3.7863    -2.63906     4.4447     0.018055   -0.0633782 -0.163627 
H  3.85871   -4.38218     4.48402    0.0351674   0.0424515 -0.411806 
H  0.215927  -2.56625     2.88477   -0.131006   -0.0556161  0.0396747
H -0.493975  -0.560688    1.79153   -0.223265    0.0675437 -0.252359 
H  1.17624    1.88493     0.367246   0.116467    0.374067  -0.388525 
H  0.320356  -0.0668343  -1.80442    0.00251133 -0.565015  -0.121605 
H  1.47613    1.46345    -3.97224    0.00131808 -0.179716  -0.0201158
H  0.726158   3.26392    -5.35963   -0.0836078   0.266024   0.241484 
H -1.579      4.8407     -2.06994    0.159747   -0.239284  -0.227317 
H -0.844533   2.93091    -0.701362  -0.0321649  -0.0200021 -0.348939 
H  3.45862    0.00845564  0.31368    0.0756245  -0.0616456 -0.0175368
H  4.21781   -1.93364     1.4707    -0.31377    -0.0823669  0.253881 
36
Energy=-233.534264639 Properties=species:S:1:pos:R:3:forces:R:3
C  5.16864    4.11961  -0.885449  -1.74519    0.395491   0.184197  
N  4.67622    3.42519   0.303919   1.18194    0.977914  -1.1177    
C  5.66897    3.40192   1.32768    0.128222  -0.660958   1.02013   
C  3.81132    2.38638   0.172733  -0.159869  -0.647635   0.0573739 
C  2.55544    2.55516  -0.409536  -0.272106   0.20867   -0.00133172
C  1.62446    1.54695  -0.387985  -0.585928  -0.451091   0.378315  
C  1.88235    0.283122  0.176538   1.44417    0.0304567  0.53062   
C  0.947605  -0.809972  0.231377  -0.278251   0.413441  -0.270776  
C -0.333176  -0.749007 -0.209157   0.520594  -0.443704  -0.223622  
C -1.24869   -1.85705  -0.287791   0.0331982 -0.0188421  0.279567  
C -0.926117  -3.16878   0.0988558 -1.06768   -0.640162   0.0200241 
C -1.9129    -4.14463   0.0853697 -0.104447   0.0750632 -0.174076  
C -3.21223   -3.84385  -0.387642   0.975943   0.15363    0.213731  
N -4.21642   -4.83549  -0.349712   0.925303  -0.782689   0.481349  
O -3.89182   -5.88636   0.178512  -0.264864  -0.324631   0.0429921 
O -5.30211   -4.61777  -0.814689  -0.815046   0.345783  -0.397818  
C -3.53257   -2.5656   -0.813351   1.12791    0.623551   0.250469  
C -2.54993   -1.57943  -0.731672  -0.623765  -0.349326   0.267952  
C  3.20834    0.10454   0.706667  -0.875081   0.013849  -0.52268   
C  4.12392    1.13204   0.694999  -1.11511   -0.833457  -0.275955  
H  6.22798    4.00205  -0.958811   0.640342  -0.0354077 -0.221311  
H  4.90991    5.18272  -0.752688   0.253556  -0.138578  -0.378011  
H  4.67663    3.72239  -1.78651    0.168632   0.240642   0.285797  
H  5.53651    2.45272   1.85982    0.473281   0.496981   0.296452  
H  6.7109     3.51369   1.00405   -0.2273    -0.270698  -0.254154  
H  5.49454    4.2066    2.03229   -0.153372   0.344972   0.232096  
H  2.27178    3.52015  -0.806708   0.117646  -0.0261162 -0.045893  
H  0.602888   1.75008  -0.704903   0.38252    0.0309239 -0.197278  
H  1.34047   -1.72957   0.642928  -0.0664916  0.0400706  0.0352976 
H -0.718489   0.150105 -0.662564   0.0821775  0.19219    0.15062   
H  0.0278243 -3.4718    0.482492   0.28462    0.251355  -0.05199   
H -1.70004   -5.16081   0.437841  -0.155849   0.516532  -0.211716  
H -4.52528   -2.38112  -1.14795   -0.453877   0.269978  -0.158294  
H -2.80051   -0.535033 -0.866357  -0.108572  -0.158697  -0.378804  
H  3.55242   -0.853319  1.10247   -0.428381   0.214434  -0.165326  
H  5.09556    0.88546   1.02698    0.761124  -0.0539374  0.319759  
36
Energy=-233.251896844 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89084    0.788211  -0.31425   -0.236165   0.804893    1.29328   
N  6.05091    0.0883414  0.657432   1.50838    0.873067   -0.664967  
C  6.7577    -0.980539   1.28363   -0.264801  -1.00631     0.473398  
C  4.71611   -0.0205783  0.431988  -0.623562  -0.285526   -0.185503  
C  3.90244    1.10698    0.325614  -0.0551023  0.242083    0.205578  
C  2.53622    0.990374   0.266261  -0.850392  -0.187038    0.278085  
C  1.8765    -0.253506   0.267555   1.30652   -1.04275    -0.228858  
C  0.456284  -0.4575     0.122592  -0.791154   0.790833   -0.112674  
C -0.429877   0.503207  -0.237892   0.809369   0.0250272  -0.567707  
C -1.8515     0.462613  -0.520799  -0.628501  -1.2849      0.621362  
C -2.40401   -0.555059  -1.31657   -1.13044    0.0544658   0.358197  
C -3.78163   -0.71982   -1.35138   -0.327817   0.276424    0.0300685 
C -4.62859    0.175764  -0.656347   1.0634    -0.322731   -0.53932   
N -6.02491   -0.032246  -0.672641  -0.0332727 -1.22577    -0.207804  
O -6.37627   -1.1943    -0.794622  -0.214194  -0.0346604  -0.0805141 
O -6.7792     0.895689  -0.561673  -0.320987   0.801108    0.180975  
C -4.09953    1.21044    0.0968518  1.10585   -0.229399   -0.392383  
C -2.71183    1.32349    0.176368  -0.23689   -0.176797    0.118852  
C  2.73677   -1.40668    0.303909  -0.733433   0.836968   -0.0796852 
C  4.1042    -1.27239    0.383078  -1.29803    0.299235   -0.215892  
H  6.98905    0.193757  -1.19652    0.189989  -0.328743   -0.781958  
H  7.87189    0.91763    0.1711    -0.30624    0.17197    -0.373645  
H  6.46083    1.77096   -0.561362   0.211463  -0.376334    0.0544586 
H  6.01316   -1.7569     1.49488    0.675879  -0.0717354   0.261997  
H  7.60116   -1.40498    0.725722  -0.355201   0.0603531  -0.299096  
H  7.17083   -0.648451   2.22886    0.112252   0.242995    0.368966  
H  4.34094    2.094      0.379671   0.0362372 -0.0659223  -0.0572926 
H  1.9156     1.88162    0.34258    0.238407  -0.11897    -0.254921  
H  0.112138  -1.45117    0.374693  -0.137954  -0.00855434 -0.0893702 
H -0.0912479  1.48283   -0.534723   0.635      0.293426    0.357757  
H -1.83108   -1.28103   -1.85853    0.471019   0.0861432  -0.00275774
H -4.23279   -1.54271   -1.91838    0.175119   0.443825    0.29107   
H -4.7729     1.85126    0.613953  -0.177562   0.388215    0.359268  
H -2.25027    1.98579    0.897483  -0.175112   0.234968   -0.204883  
H  2.34807   -2.42479    0.233848  -0.174645   0.476613    0.0417171 
H  4.65838   -2.16902    0.319659   0.532567  -0.636466    0.0441964 
36
Energy=-231.947920321 Properties=species:S:1:pos:R:3:forces:R:3
C  7.18966  -0.337239  -0.0565523 -1.49114     0.0154023   0.657248  
N  5.98435  -0.433548  -0.879826   1.32632    -0.933732   -0.228093  
C  6.18681   0.0595517 -2.20384    0.723273    0.716651   -0.391898  
C  4.75176  -0.322921  -0.320462  -0.68904     0.178373    0.396991  
C  4.31246  -1.21893    0.653682  -0.00606922 -0.0076351  -0.0403347 
C  3.01202  -1.20547    1.09227   -2.11196     0.0314627   0.249991  
C  2.06039  -0.277539   0.627737  -0.495841    2.58599    -4.09739   
C  0.55942   0.0237116  0.600235   0.454208   -2.27638     2.47821   
C -0.488935  0.239895  -0.231872   1.89447    -0.749817   -0.160061  
C -1.89787   0.151754   0.0607883 -0.304987    0.472724    1.02565   
C -2.38416  -0.556137   1.17281   -1.00184     0.402041   -0.00904048
C -3.72928  -0.465554   1.50243   -0.442179    0.169885   -0.276962  
C -4.62035   0.267642   0.683348   1.75036    -0.270274    0.824129  
N -5.96583   0.394491   1.09327   -1.27042    -0.772123   -0.710315  
O -6.74212  -0.323182   0.484143  -0.0938077   0.103882    0.0793998 
O -6.28913   1.16139    1.95911    0.25861     0.338307    0.445312  
C -4.16283   0.93457   -0.440773   0.866024   -0.440241    0.344603  
C -2.79774   0.88948   -0.722369  -0.160796    0.0994745   0.272575  
C  2.55189   0.685061  -0.322532   0.872653   -0.528451    0.437065  
C  3.85386   0.645714  -0.76696   -0.736012   -0.011112    0.627138  
H  8.00922  -0.832959  -0.529832   0.453822   -0.31944    -0.231398  
H  6.94496  -0.82929    0.898841   0.374676    0.30168    -0.25719   
H  7.4326    0.722247   0.117359   0.113335   -0.169458    0.089721  
H  7.25928  -0.0689178 -2.39095   -0.294028    0.00414222 -0.437959  
H  5.60337  -0.375456  -3.02432   -0.0115635  -0.402544    0.600808  
H  5.9697    1.12112   -2.22245    0.182372    0.637305   -0.319793  
H  4.97578  -1.99574    1.0086    -0.0321327   0.0839919   0.032646  
H  2.65086  -2.00897    1.73201    0.185405    0.176703    0.0811723 
H  0.394112 -0.136579   1.65681   -1.44493     0.131732    0.464682  
H -0.336517  0.354999  -1.29299    0.464983    0.175367   -0.243015  
H -1.77247  -1.11929    1.84935    0.416051   -0.0676312  -0.153255  
H -4.12059  -0.961452   2.39861    0.19582     0.243457   -0.44835   
H -4.86542   1.48473   -1.01971   -0.149474    0.374374   -0.410942  
H -2.3638    1.54367   -1.46764   -0.261416   -0.209708   -0.22354   
H  1.93051   1.50036   -0.698989   0.0465291  -0.477181    0.242574  
H  4.14841   1.44007   -1.39729    0.418722    0.392784   -0.710366  
36
Energy=-232.786122117 Properties=species:S:1:pos:R:3:forces:R:3
C  0.469125  -5.88781   0.148808  -1.11288     0.840646  -0.571851  
N  0.791292  -4.78564  -0.757143  -1.01423    -0.847217  -0.00187462
C  1.57497   -5.1946   -1.87773    0.650378   -0.924026  -0.0603812 
C  0.957624  -3.53238  -0.261093   0.248235    0.882167   0.327954  
C -0.0766333 -2.86803   0.397485  -0.0491737  -0.157733  -0.0350521 
C  0.0411714 -1.54598   0.746751   0.324461    1.75635   -0.151806  
C  1.2073    -0.794732  0.505455   1.20737    -1.0406    -2.57328   
C  1.51102    0.661457  0.496912  -1.35077     0.213416   1.08036   
C  1.14392    1.70081  -0.292496   0.524716   -1.68361    0.968586  
C  1.29032    3.08392   0.0918463  0.0688908   0.442992  -0.207703  
C  2.2067     3.62076   1.01176   -0.242874    0.832964  -0.184026  
C  2.24204    4.99315   1.21546   -0.25028     0.275622  -0.157175  
C  1.31288    5.83877   0.564259   0.37019    -1.16412    0.474953  
N  1.39036    7.23507   0.758302   1.18346     0.294832   0.114698  
O  2.52149    7.68896   0.815231  -0.00629355  0.11385    0.131084  
O  0.390403   7.8947    0.843855  -0.806121    0.210266  -0.090294  
C  0.375057   5.31857  -0.311895   0.346337   -1.02374    0.220883  
C  0.394556   3.94597  -0.557621   0.360184    0.724069  -0.243187  
C  2.2895    -1.51785  -0.108654  -0.726297    0.259325   0.738795  
C  2.14842   -2.83816  -0.47065   -0.215215    0.866026   0.634987  
H  1.35485   -6.44444   0.365762   0.592306   -0.504915   0.333314  
H -0.259712  -6.52056  -0.383352   0.14726    -0.0387628  0.421087  
H  0.0235708 -5.50087   1.07808    0.189991   -0.160974  -0.419695  
H  1.38581   -6.27005  -1.97423    0.130397    0.221631  -0.465012  
H  1.42012   -4.69381  -2.8411    -0.548739    0.120867   0.469483  
H  2.62471   -5.06009  -1.64454    0.631913   -0.289284  -0.138061  
H -1.0211    -3.36924   0.559242   0.0888466  -0.0368408  0.0617707 
H -0.829729  -1.00637   1.11508    0.171548   -0.194215   0.139256  
H  1.95795    0.842027  1.46491    0.347919    0.724282   0.0803325 
H  0.656192   1.52964  -1.23868   -0.134549   -0.170042   0.013853  
H  2.95065    3.05025   1.53143   -0.02735    -0.436955  -0.0295194 
H  2.98691    5.44078   1.88402   -0.398194   -0.194872  -0.350824  
H -0.294859   5.99264  -0.789721  -0.405637    0.186696  -0.3412    
H -0.181053   3.52016  -1.36944   -0.298933    0.198962   0.246426  
H  3.26906   -1.06579  -0.27791   -0.494271    0.166773   0.085382  
H  3.01951   -3.30994  -0.836341   0.497398   -0.46383   -0.522261  
36
Energy=-231.505862833 Properties=species:S:1:pos:R:3:forces:R:3
C -1.94552   4.93348   0.683492   1.22235    0.811651  -0.0705487 
N -0.981502  4.40329  -0.280386  -1.14995    1.70921    0.973494  
C -1.39237   4.65993  -1.62188   -0.0831387 -0.680739  -1.13743   
C -0.288118  3.27473   0.0195393  0.268962  -0.754837  -0.0597935 
C  0.563835  3.21638   1.12206    0.150382   0.150952  -0.199379  
C  1.38637   2.13642   1.32405    1.49214   -1.66317   -0.146173  
C  1.39724   1.01632   0.470982  -3.25922   -2.00892   -3.55213   
C  1.93184  -0.412289  0.269538   1.72687    1.21665    2.64938   
C  1.56865  -1.67614  -0.0605742 -0.698814   2.54508    1.74263   
C  2.37704  -2.86317   0.22656    0.804314  -0.359473  -1.10474   
C  2.64993  -3.6128    1.38318    0.0724615 -0.0716852 -0.601695  
C  3.40544  -4.77247   1.28033    0.33652   -0.109951  -0.410271  
C  3.96347  -5.15676   0.0379951 -0.809681   0.725902   0.673957  
N  4.68167  -6.36834  -0.0595713  0.41865   -0.173405   1.30152   
O  5.07299  -6.82759   1.00093    0.104406  -0.28432   -0.0633529 
O  4.87591  -6.87574  -1.13063    0.0247904 -0.140501  -0.789477  
C  3.73928  -4.40359  -1.10228   -0.734074   0.627274   0.434943  
C  2.92343  -3.27748  -0.997015   0.258752  -1.18561   -0.0752973 
C  0.458947  1.06355  -0.619231  -0.336344   1.03795    0.726791  
C -0.34509   2.1625   -0.819238   0.72219   -0.728243   0.442708  
H -2.77736   4.26759   0.761341  -0.758922  -0.405861   0.221397  
H -2.27082   5.90674   0.281348   0.0513074 -0.304951   0.498566  
H -1.47339   5.07215   1.6682    -0.245272  -0.0402849 -0.332098  
H -1.3878    3.68704  -2.12701   -0.371397   0.658834  -0.54654   
H -2.36378   5.1517   -1.75364    0.123195  -0.380111   0.383416  
H -0.672369  5.29816  -2.12056    0.385379   0.218245  -0.126596  
H  0.648144  4.06842   1.7826    -0.0533702 -0.0985876 -0.00683765
H  2.15213   2.17948   2.09675   -0.34101   -0.050264   0.150686  
H  2.9183   -0.213202  0.665312   0.88675   -1.3419     0.284221  
H  0.603894 -1.87647  -0.498252  -0.230991  -0.048601   0.030274  
H  2.25238  -3.39678   2.35493   -0.223119   0.424889   0.0674577 
H  3.5825   -5.40487   2.15834   -0.0782718  0.315099  -0.482377  
H  4.16677  -4.73729  -2.01736    0.136807  -0.0548239 -0.547678  
H  2.56217  -2.77025  -1.8824     0.473373   0.0405933 -0.036556  
H  0.320411  0.224409 -1.30421    0.228246   0.331487   0.384364  
H -1.0602    2.07424  -1.59119   -0.514277   0.0724244 -0.676834  
36
Energy=-232.297354847 Properties=species:S:1:pos:R:3:forces:R:3
C  3.44099   -3.60326     4.1602    0.42197   -0.177315   -1.74014   
N  3.67592   -2.34022     3.46103   0.754372  -1.1983      0.569102  
C  4.44156   -1.42797     4.24709  -0.340666   0.58576     0.835335  
C  2.75104   -1.86917     2.58519  -0.626163   0.484491   -0.548818  
C  2.39871   -2.5881      1.44336   0.143792  -0.110536    0.165744  
C  1.59298   -2.03498     0.479765 -0.729239   1.24736    -1.22025   
C  1.04388   -0.743537    0.594405  2.09598    1.82401     1.47356   
C  0.413265   0.224977   -0.352148 -0.34866   -1.26856    -1.23979   
C  0.855998   1.03957    -1.3414   -0.5334    -0.914864    2.56128   
C -0.0347781  1.71189    -2.27369  -0.104329   0.15228    -0.845885  
C -1.13874    2.55709    -2.07096   0.275708  -0.140383   -0.595046  
C -1.78138    3.11267    -3.16848   0.0573995 -0.10398    -0.693904  
C -1.38142    2.77111    -4.48219  -0.106675  -0.410487    1.80008   
N -2.03792    3.37694    -5.57573   0.147254   1.28796    -0.654712  
O -1.69758    4.52668    -5.80149  -0.147881  -0.122075    0.06402   
O -2.84803    2.7706     -6.22258  -0.308315  -0.530967   -0.135464  
C -0.322711   1.90474    -4.69738  -0.0290034  0.0624262   0.94494   
C  0.355948   1.40639    -3.58568  -0.128849   0.796418   -0.499393  
C  1.35952   -0.0462332   1.81314  -0.309664  -0.785972   -0.579758  
C  2.18504   -0.607158    2.7608   -0.895683  -0.0717329  -0.814191  
H  3.32225   -3.41928     5.20589  -0.175847  -0.0679498   0.757847  
H  4.33174   -4.22688     3.98013  -0.348362  -0.14925     0.293249  
H  2.54591   -4.1         3.7554    0.384704   0.150185    0.134804  
H  4.16538   -1.65947     5.28238   0.538221   0.482389    0.320304  
H  5.53243   -1.43634     4.13409  -0.195744  -0.608019   -0.207481  
H  4.1347    -0.409516    4.03969   0.15731    0.184557   -0.00645324
H  2.83402   -3.56179     1.26494  -0.0737512  0.00721489  0.0977107 
H  1.45928   -2.54876    -0.47074  -0.110961  -0.0643789   0.25961   
H -0.639546  -0.00601939 -0.264957 -0.567896   0.648929   -0.391916  
H  1.90873    1.23816    -1.46291   0.109743  -0.167229   -0.0679127 
H -1.49215    2.87488    -1.11017   0.172392  -0.22285     0.381522  
H -2.60775    3.82063    -3.03404   0.421084  -0.369295   -0.0499563 
H -0.0475307  1.68675    -5.70149   0.314467  -0.245393   -0.420531  
H  1.29893    0.887124   -3.69903  -0.294133  -0.248123   -0.234884  
H  0.933063   0.930377    2.05171   0.0770568 -0.300617   -0.429498  
H  2.29266   -0.0605879   3.65788   0.303774   0.364294    0.716871  
36
Energy=-233.329605227 Properties=species:S:1:pos:R:3:forces:R:3
C  3.60619   4.92617   1.8431    -0.637619   0.16653     0.698241  
N  2.54738   4.05716   2.35676    0.957635   0.770858   -0.0987761 
C  2.3802    4.14688   3.77087   -0.398186   0.472541    0.762861  
C  2.30674   2.86599   1.75048   -0.111094  -0.689823   -0.17457   
C  1.92987   2.79576   0.409654  -0.197601   0.111742   -0.237826  
C  1.52649   1.60955  -0.150566  -0.600313  -0.627239   -0.132333  
C  1.50459   0.397068  0.564887   0.377868   0.406826    1.50062   
C  1.05975  -0.869251  0.0441011  0.0144334  0.232761   -0.606544  
C  0.463344 -1.04156  -1.16122    0.726293  -0.0989143   0.151067  
C  0.164627 -2.29662  -1.80041   -0.237103  -0.284965    0.347036  
C  0.58947  -3.53604  -1.29292   -0.585527  -0.78083    -0.620271  
C  0.150755 -4.70573  -1.89753   -0.216184   0.0378975  -0.241683  
C -0.652388 -4.65356  -3.06144    0.610259   0.232294    1.76515   
N -1.12912  -5.86964  -3.59876    0.297734   0.0528119  -1.45064   
O -0.921126 -5.99373  -4.79461   -0.182359  -0.181042   -0.23094   
O -1.69301  -6.68497  -2.92083   -0.103365  -0.251233    0.718791  
C -1.04271  -3.43827  -3.59856    0.578561   0.461188    0.752076  
C -0.649633 -2.2723   -2.94221   -0.355718  -0.460996   -0.0622905 
C  1.9666    0.476613  1.92555   -0.106027  -0.150523   -1.05414   
C  2.34916   1.67757   2.47829   -0.333369  -0.938664   -0.864739  
H  4.1356    4.4334    1.05677    0.334534  -0.179878   -0.537022  
H  4.27484   5.10565   2.70069    0.146978   0.212239   -0.650633  
H  3.19001   5.88009   1.48448    0.159905  -0.206674    0.103328  
H  1.34188   4.45396   3.94202    0.0300548 -0.191141    0.349209  
H  2.61739   3.25931   4.36986   -0.177571   0.111067   -0.283429  
H  3.0264    4.93234   4.1449    -0.062688   0.240564    0.238891  
H  1.86677   3.70029  -0.179617   0.122922   0.00477649  0.0582572 
H  1.08867   1.60584  -1.14736    0.394084   0.114384    0.14045   
H  1.27387  -1.72147   0.674372  -0.144903  -0.00050284  0.00348949
H  0.287991 -0.202392 -1.81505   -0.134512   0.259353    0.19431   
H  1.18345  -3.65923  -0.409174   0.193458   0.335112    0.119752  
H  0.421327 -5.68476  -1.48465   -0.150227   0.479344   -0.223064  
H -1.65783  -3.44644  -4.46634   -0.333708   0.201813   -0.402434  
H -1.08302  -1.31574  -3.20464    0.170591  -0.118288   -0.350979  
H  2.06712  -0.407696  2.55835   -0.195891   0.124699   -0.450719  
H  2.75277   1.62705   3.45278    0.148655   0.131912    0.7695    
36
Energy=-232.749306707 Properties=species:S:1:pos:R:3:forces:R:3
C  2.36339     3.42281    -4.48033   0.290316   -1.45374   -0.203488 
N  1.2024      2.58002    -4.19552   0.817241    1.08455   -0.547824 
C -0.00956997  3.15573    -4.68013  -0.654981   -0.066511  -0.511502 
C  1.16576     1.84315    -3.05532  -0.150357   -0.306577   0.78232  
C  2.11437     0.853769   -2.79838  -0.0273531  -0.268018  -0.26629  
C  1.97691     0.00212071 -1.73092  -0.332391   -0.77706    0.920844 
C  0.910794    0.0928122  -0.815689 -0.523684    2.23735    0.150212 
C  0.733681   -0.572951    0.472959  0.83228    -1.60856    0.348796 
C  1.68384    -0.859919    1.39655   1.74773     0.359234   0.230708 
C  1.84852    -1.71674     2.60401  -2.8797      0.370804  -0.605472 
C  2.42076    -1.37902     3.84202  -0.304641   -0.421801   0.223308 
C  2.07577    -2.10642     4.97254   0.133317   -0.387941  -0.286922 
C  1.21794    -3.22715     4.86982   1.22399     1.49415    0.178742 
N  0.863512   -3.89853     6.06093  -0.859293   -0.908935  -0.805129 
O  0.0186378  -4.76383     5.89919  -0.246171   -0.368652   0.481449 
O  1.36489    -3.63028     7.11876   0.46018     0.424932   0.497225 
C  0.681084   -3.59839     3.64846   0.522222    0.666439  -0.593349 
C  0.983524   -2.81856     2.53257  -0.433752   -0.532628   0.915767 
C -0.017389    1.16608    -1.05602   0.665883   -0.797604   0.107539 
C  0.123711    1.9993     -2.1423    0.161238   -0.850098   0.69051  
H  2.09752     4.45132    -4.3668    0.00915016  0.749578   0.116833 
H  2.64779     3.21412    -5.52452   0.194435    0.278051   0.272193 
H  3.19441     3.16606    -3.80561  -0.288678    0.113719  -0.312787 
H -0.635251    2.32472    -5.02604  -0.231157    0.241763   0.143483 
H -0.574156    3.79466    -3.99031   0.09499    -0.12127    0.126032 
H  0.218371    3.78042    -5.53583   0.0562201  -0.0120818 -0.279342 
H  2.92496     0.69148    -3.49552  -0.0259836   0.089979   0.0201805
H  2.63835    -0.857739   -1.63905   0.0988918   0.34626    0.1172   
H -0.261363   -0.985871    0.566532 -0.175475    0.0363805  0.366247 
H  2.66449    -0.416016    1.33556   0.261378    0.763273  -0.955604 
H  3.06488    -0.537709    4.00422   0.118523    0.309962  -0.363844 
H  2.46374    -1.82551     5.95882  -0.219439   -0.167088  -0.502107 
H  0.0300968  -4.43915     3.62008  -0.378183   -0.360658  -0.171297 
H  0.443094   -2.9474      1.60358   0.201414   -0.370508   0.126597 
H -0.842077    1.38544    -0.374611  0.387773   -0.343665  -0.0592838
H -0.552997    2.80845    -2.1917   -0.545933    0.556979  -0.351947 
36
Energy=-232.413999203 Properties=species:S:1:pos:R:3:forces:R:3
C  6.54838   -2.02352   -1.03054   -1.2857     -0.441124   0.944823  
N  5.30079   -2.06579   -1.79292    1.50643    -1.0589    -0.226543  
C  5.53781   -1.88769   -3.18867    0.0216019   1.15718   -0.62101   
C  4.14002   -1.63083   -1.23811   -0.719616    0.294912   0.277447  
C  3.60936   -2.23231   -0.0973229 -0.0147946  -0.309074  -0.270257  
C  2.35816   -1.90171    0.359702  -1.7917      0.478991   0.216096  
C  1.55589   -0.922058  -0.256      1.66421     2.79259   -1.25986   
C  0.32802   -0.120935   0.0773707 -0.360625   -1.71045    1.43491   
C  0.0577993  0.962387   0.846513   0.903432   -1.01508   -1.25438   
C -1.25603    1.44395    1.18425   -0.522476    0.0906896 -0.120501  
C -2.44912    0.824755   0.775218  -0.636143    0.556178   0.663755  
C -3.66268    1.30958    1.24256   -0.131962    0.409835   0.281792  
C -3.70672    2.46419    2.05951    0.828068   -0.946497  -1.1978    
N -4.95516    2.91415    2.54193   -0.818354   -0.473391   1.04364   
O -5.4334     2.2334     3.43444   -0.0279076   0.0411103 -0.190961  
O -5.46699    3.90551    2.09743    0.00874358  0.542699  -0.366686  
C -2.54114    3.11095    2.43485    0.37337    -0.789228  -0.545091  
C -1.32546    2.57375    2.01254   -0.353681   -0.187      0.368204  
C  2.15074   -0.261208  -1.38764    0.00987832 -0.58441    0.801317  
C  3.39864   -0.618171  -1.84535   -0.778721   -0.0321693  0.550021  
H  7.38491   -2.13224   -1.68613    0.397841   -0.135092  -0.244444  
H  6.50623   -2.86591   -0.321058   0.384634    0.358699  -0.0130325 
H  6.61441   -1.07191   -0.481132   0.140046   -0.224429  -0.0272026 
H  6.27328   -1.07651   -3.24144    0.133744    0.0166707 -0.791296  
H  5.88497   -2.75322   -3.76588    0.139001   -0.144116   0.664665  
H  4.63392   -1.55118   -3.68279   -0.155141   -0.0483424 -0.159156  
H  4.14792   -3.03478    0.387857   0.00961289  0.109972  -0.00976985
H  1.9011    -2.4912     1.15274    0.265028    0.285769   0.121645  
H -0.47429   -0.755006  -0.274232  -0.763279    0.332936   0.0347335 
H  0.84715    1.62514    1.16294    0.339104   -0.240265   0.191842  
H -2.49855   -0.0601076  0.172247   0.330489   -0.091832  -0.181507  
H -4.60273    0.807797   0.984302   0.469825    0.26412    0.117404  
H -2.62051    3.96709    3.06111    0.20813     0.432527   0.316067  
H -0.390287   2.92183    2.43204   -0.156979    0.357901  -0.177766  
H  1.65883    0.56677   -1.90245   -0.0673102  -0.337495   0.374173  
H  3.78917   -0.023701  -2.62584    0.451206    0.246118  -0.745271  
36
Energy=-233.087138069 Properties=species:S:1:pos:R:3:forces:R:3
C -0.373746  2.37685   -5.08608  -0.873889    0.200258    0.728751  
N -1.0219    1.55276   -4.06568   0.0527616  -0.283717   -0.785832  
C -2.44455   1.66583   -4.06253  -0.754949    0.344791   -0.557259  
C -0.392592  1.30622   -2.88773   0.438927   -0.0424498   0.574351  
C  0.841503  0.658211  -2.84455   0.132992   -0.192302   -0.0897225 
C  1.39157   0.262999  -1.65085   0.0146253  -0.607901    0.865905  
C  0.779184  0.515791  -0.408457 -1.68643     0.469042   -0.705046  
C  1.24285   0.0433243  0.873659  1.42091    -0.582328    0.425986  
C  2.11398  -0.977214   1.06816   0.184497    0.592288   -1.02656   
C  2.89116  -1.47047    2.20041  -0.865279    0.771146    1.64165   
C  3.90364  -0.695409   2.79062   0.0115564  -0.518387    0.906288  
C  4.3829   -1.04319    4.04583   0.136237   -0.447539    0.0761834 
C  3.91524  -2.21124    4.69347   0.0398418   0.731599   -0.914524  
N  4.3778   -2.52384    5.99019   0.786293    1.04348     0.113019  
O  5.13034  -1.70222    6.48752   0.095362   -0.118178    0.334875  
O  4.02877  -3.5378     6.53095  -0.352108   -0.745919    0.226628  
C  2.94894  -3.00908    4.10401  -0.0138112   0.620761   -1.02442   
C  2.42864  -2.61118    2.87284   0.00554204  0.0892874   0.353561  
C -0.45718   1.24987   -0.469445  1.13997    -0.351716    0.164237  
C -1.00539   1.62179   -1.67581   0.820649   -0.28685     0.794453  
H  0.576968  1.96934   -5.35347   0.506208   -0.201806   -0.153412  
H -0.247768  3.36649   -4.61755   0.1798      0.109182   -0.531213  
H -1.01741   2.46075   -5.97515   0.28868    -0.118667    0.376736  
H -2.79267   1.07053   -4.91467  -0.318753   -0.00568608  0.142421  
H -2.98947   1.38295   -3.15375   0.589659   -0.341786   -0.305312  
H -2.70635   2.70071   -4.24934  -0.408197    0.493463   -0.115119  
H  1.33593   0.380489  -3.76532  -0.0125228   0.112174    0.0133278 
H  2.27253  -0.376698  -1.64915  -0.0206983   0.380034   -0.0972266 
H  0.907913  0.642327   1.70935  -0.0620797  -0.194088    0.192473  
H  2.48799  -1.54981    0.234679 -0.416036   -0.0200919  -0.79938   
H  4.2981    0.209187   2.37216  -0.179302    0.123334   -0.429029  
H  5.13066  -0.420937   4.55163  -0.391449   -0.35287    -0.230686  
H  2.61675  -3.87016    4.63285  -0.321269   -0.430872    0.146764  
H  1.54553  -3.08599    2.46496   0.231277   -0.266272    0.00356641
H -0.987747  1.57132    0.429286  0.379127   -0.319558   -0.11873   
H -1.86771   2.22881   -1.621    -0.778141    0.348149   -0.197705  
36
Energy=-233.102064957 Properties=species:S:1:pos:R:3:forces:R:3
C -1.73342   4.15599     2.75661   -0.107932  -0.277237    1.14679  
N -1.72828   3.64446     1.42684   -0.130234   2.27184    -0.290739 
C -2.87222   3.99196     0.643551  -0.733678  -0.558625   -0.635378 
C -0.923801  2.59168     1.06226   -0.293629  -1.96774    -0.252735 
C  0.420104  2.73294     0.725695  -0.574137   0.314262    0.168687 
C  1.19828   1.62993     0.486388  -0.926612  -0.614792   -0.460895 
C  0.623031  0.340871    0.418345   0.609973   0.192202    0.0593061
C  1.36543  -0.836656    0.0546239  0.699643  -0.205761    0.0423598
C  2.65027  -0.904249   -0.372918  -0.851213  -0.515005   -0.134622 
C  3.36268  -2.04815    -0.88383    0.295614   0.356724    0.268973 
C  2.73271  -3.25203    -1.185      0.716057   0.364408    0.216907 
C  3.42884  -4.30525    -1.6946     0.346538  -0.98259    -0.964992 
C  4.78065  -4.18521    -2.01639   -0.20519    1.12979     0.291809 
N  5.48195  -5.20863    -2.70957    0.636093  -0.0873879  -0.237485 
O  4.91684  -6.27661    -2.86823   -0.044514   0.0821158   0.0589838
O  6.6141   -4.9732     -3.1346    -0.81276    0.0506209   0.438184 
C  5.417    -2.95087    -1.69772    0.30535   -2.52848    -0.629943 
C  4.76216  -1.94078    -1.1245    -1.24865    1.45454     0.857659 
C -0.743077  0.165273    0.713348   1.19845    0.41444     0.16986  
C -1.47265   1.26938     1.03319    0.299693   1.01657     0.315508 
H -2.29918   3.41629     3.35897   -0.0137198  0.425373    0.431536 
H -2.19688   5.16147     2.90286    0.321278  -0.792458   -0.566734 
H -0.728171  4.19538     3.1723     0.166073   0.0241534  -0.0568926
H -3.50956   3.12609     0.523857  -0.373009  -0.595034   -0.404292 
H -3.5605    4.7333      1.04334    0.588317   0.259685    0.519351 
H -2.57706   4.3401     -0.345498   0.121129  -0.0067316  -0.184525 
H  0.819422  3.72285     0.58357    0.15888    0.127262    0.385614 
H  2.21277   1.82919     0.25923    0.76247   -0.282277   -0.196233 
H  0.8179   -1.751       0.18822   -0.164051  -0.300328   -0.126329 
H  3.18701  -0.00762391 -0.462326   0.652927   1.08506     0.0243503
H  1.70751  -3.37994    -1.01887   -1.1841     0.00324561  0.242077 
H  2.89387  -5.20868    -1.96913    0.195549  -0.0186757   0.11593  
H  6.45786  -2.97704    -1.85938    1.04512    0.42085    -0.259895 
H  5.28357  -1.02147    -0.830149  -0.268747  -0.422722   -0.2134   
H -1.10249  -0.844461    0.813423  -0.345765   0.0374136  -0.195786 
H -2.4602    1.11619     1.38814   -0.841208   0.125281    0.056994 
36
Energy=-232.334699759 Properties=species:S:1:pos:R:3:forces:R:3
C  6.61504   0.982697  -2.09984    0.571676  -0.653576  -0.391723 
N  5.82612   1.29046   -0.954006   0.37641    1.88674    0.109588 
C  6.54366   1.6276     0.235545   0.464686  -0.545108   0.594968 
C  4.50933   0.907007  -0.867443  -1.25602   -1.47468    0.768605 
C  3.46317   1.61581   -1.45264    0.898116  -0.163645   0.0912562
C  2.18604   1.11786   -1.43108   -0.275768  -0.799134   1.32681  
C  1.87416  -0.0389371 -0.681565   0.0531792  1.34241    0.612804 
C  0.545089 -0.48883   -0.272535  -1.9031    -0.0882959 -0.790783 
C -0.511525  0.141213   0.297368   0.85277    0.0471762  0.625888 
C -1.80982  -0.261373   0.857398   0.673107  -2.15972   -1.39207  
C -2.97955   0.477689   0.707759   0.966739  -0.500751   0.427729 
C -4.19836  -0.067575   0.973771  -1.35186   -0.588785  -0.162572 
C -4.32392  -1.41293    1.3196     1.16534    0.361562  -0.456185 
N -5.59101  -2.04911    1.41745   -0.899129   0.179726   0.104434 
O -5.64855  -3.10366    2.02551    0.114332   0.031409  -0.150049 
O -6.57495  -1.50403    0.914874   1.01619   -0.228197   0.313704 
C -3.11979  -2.15829    1.47649   -2.70795    0.155775   0.755338 
C -1.91702  -1.61191    1.29623    1.60621    0.990433  -0.231397 
C  2.90191  -0.759495  -0.0423138 -0.692835   0.522268  -1.13586  
C  4.17445  -0.288504  -0.153882   0.5867     0.719704  -0.931683 
H  7.04985  -0.017775  -1.89963    0.373516   0.112933  -0.431057 
H  7.44645   1.69027   -2.33489   -0.707692  -0.263486   0.495123 
H  6.00482   0.885466  -2.99597   -0.163684   0.130429   0.0612388
H  7.45985   1.05324    0.266792   0.434574  -0.602214   0.208679 
H  6.90576   2.64801    0.339371  -0.419627   0.586485  -0.478206 
H  5.96919   1.40635    1.13419   -0.14125   -0.0717639 -0.089844 
H  3.65974   2.59458   -1.85627    0.0862302 -0.0673425 -0.434298 
H  1.45776   1.71144   -1.91869   -0.906897   0.115932  -0.180633 
H  0.394174 -1.46082   -0.703962  -0.389396  -0.769143   0.298375 
H -0.361127  1.10588    0.680533   0.70789    1.71637   -0.042894 
H -2.94994   1.47561    0.394254   0.238531   1.18886   -0.429674 
H -5.09148   0.521589   0.792204   0.0362608 -0.107413   0.185139 
H -3.28862  -3.1282     1.85194    0.176251  -1.15126    0.136563 
H -1.00028  -2.18519    1.4822    -0.470386   0.275553  -0.235581 
H  2.64875  -1.71903    0.374767   0.162448   0.046113   0.411254 
H  4.9571   -0.905597   0.208556   0.724432  -0.175378   0.437012 
36
Energy=-231.303003635 Properties=species:S:1:pos:R:3:forces:R:3
C  3.15098     4.81999  -2.36494    0.926327   0.844092  -0.659226  
N  2.48836     3.71046  -2.96801    1.33698    0.0585018 -0.780496  
C  1.59772     3.99771  -4.0484    -0.938734   0.0122809  0.00856529
C  2.38022     2.52923  -2.27414   -1.66195   -1.16443    1.20394   
C  3.38663     1.56756  -2.23378   -0.487795   0.678933  -0.200692  
C  3.2652      0.465093 -1.42799   -1.4733    -1.22079    0.685853  
C  2.05648     0.198198 -0.746086  -3.74456    0.695256   1.44824   
C  1.30926    -0.838323  0.115875   4.05492   -2.00317   -0.699218  
C  0.229417   -1.13969   0.878296   0.965778   0.860683  -0.730691  
C -0.00602365 -2.25479   1.76208    0.164109   0.0457278 -0.153021  
C  0.861327   -3.34293   1.78537   -0.758548   0.204662   0.299757  
C  0.679119   -4.37278   2.65701    0.304018  -0.917899   1.08118   
C -0.331136   -4.33114   3.61774   -0.146792   1.1427    -0.437986  
N -0.430943   -5.30587   4.64713   -0.347589  -0.156454   0.609393  
O  0.178654   -6.35074   4.4996     0.0115598  0.118633  -0.0767536 
O -1.10683    -5.05276   5.64559    0.387072   0.0416705 -0.892585  
C -1.21722    -3.21599   3.58051    0.500728  -2.45609    0.894061  
C -1.09562    -2.24129   2.67892    0.409973   1.55002   -1.73605   
C  1.00123     1.12984  -0.797      1.30288    1.27623   -0.822214  
C  1.18335     2.25873  -1.53596    0.76995    0.768308  -0.472316  
H  3.53947     5.38562  -3.23628    0.212813   0.153946   0.576321  
H  4.00127     4.60566  -1.6734    -0.765881  -0.347299  -0.654636  
H  2.46332     5.48267  -1.84259   -0.271705   0.146713   0.323986  
H  0.642235    4.31771  -3.65483   -0.892739   0.0205504  0.150156  
H  1.8578      4.81396  -4.71865    0.86128    0.0179907  0.186589  
H  1.43512     3.1199   -4.67254    0.0952355 -0.153409   0.140349  
H  4.22674     1.6656   -2.90023    0.292678   0.160728   0.260005  
H  4.08671    -0.202283 -1.44286    0.443975  -0.815712   0.285227  
H  2.08806    -1.5708    0.0128189  0.0395415 -1.73374    0.898085  
H -0.542365   -0.432186  0.939999  -1.07131    1.01242    0.150448  
H  1.67195    -3.39996   1.1261     0.857479   0.0820612 -0.841246  
H  1.40736    -5.17696   2.68398   -0.226664  -0.0614001  0.00124587
H -2.02048    -3.31292   4.25547   -0.820572   0.375841   0.721971  
H -1.82457    -1.42302   2.62686    0.381513  -0.348967   0.0811108 
H  0.16776     0.971018 -0.134528  -0.163555   0.440408  -0.508612  
H  0.445915    3.01701  -1.45906   -0.547132   0.671005  -0.340743  
36
Energy=-232.18154313 Properties=species:S:1:pos:R:3:forces:R:3
C  6.94184  -0.217852  -1.182      1.23238    0.515403   -0.167557 
N  6.07344   0.405487  -0.2382    -0.326095   1.16304    -0.282247 
C  6.60112   0.700462   1.05769    0.668522  -0.164329    0.381423 
C  4.71277   0.299289  -0.398622  -1.96909   -1.26524     0.700358 
C  3.97165   1.1273    -1.23794    0.864812  -0.391857    0.333209 
C  2.63664   0.894402  -1.44521   -0.915515  -0.694666    1.27502  
C  1.94911  -0.0857325 -0.69431    0.228567   1.32022     1.26005  
C  0.501247 -0.251973  -0.44433   -1.30352    0.773254   -1.46647  
C -0.476585  0.444751   0.18543    2.42623   -2.09814    -0.363777 
C -1.85744   0.0203596  0.324131  -1.02703    0.676051   -0.94286  
C -2.40141  -0.946916   1.16398    0.670876   0.780304   -0.913941 
C -3.74348  -1.17198    1.20581   -1.5308     0.0821923   0.516203 
C -4.6283   -0.379835   0.474407   1.31443    0.424072    0.0496555
N -6.03606  -0.471958   0.646333  -0.729998  -0.684808    0.13856  
O -6.73993   0.229173  -0.0594337  0.146244  -0.0043305   0.142463 
O -6.48632  -1.26781    1.47199    0.658516   0.661252   -0.599548 
C -4.06032   0.602751  -0.387     -2.36778   -1.48477     0.627144 
C -2.7429    0.77698   -0.495316   1.9254    -0.0355749   0.0923849
C  2.65991  -0.915424   0.194782  -0.136416   0.571485   -1.23031  
C  4.00163  -0.718166   0.315263   0.891148   0.420743   -0.910557 
H  7.92174   0.261636  -0.982047  -0.144256  -0.308719   -0.499242 
H  6.70056  -0.0936193 -2.26528   -0.236661   0.203516    0.997483 
H  7.07012  -1.28253   -0.995268  -0.0649672 -0.451345    0.0242269
H  7.38465   1.43704    0.940282   0.651335   0.194618   -0.133521 
H  5.95521   1.16489    1.79947   -0.757947  -0.258456   -0.49497  
H  7.0297   -0.184682   1.52607    0.205433  -0.288141    0.241434 
H  4.44561   1.99611   -1.66232    0.13663   -0.13319    -0.395791 
H  2.15724   1.5592    -2.11507   -0.812178   0.298491   -0.364918 
H  0.220321 -1.032     -1.12719   -0.822718  -0.741973    0.0907489
H -0.191112  1.22957    0.819922   0.286542   1.1647      0.61828  
H -1.78966  -1.53191    1.77924    0.924284  -0.62017     0.640361 
H -4.13586  -1.89532    1.91333   -0.0579902 -0.00376178 -0.218386 
H -4.78063   1.07769   -0.991803  -0.490689   0.868557   -0.610222 
H -2.32296   1.49581   -1.20986   -0.205601  -0.308928    0.438884 
H  2.13331  -1.75289    0.619158   0.0793915  0.0764019   0.441441 
H  4.55159  -1.4308     0.875979   0.588517  -0.255905    0.584979 
36
Energy=-231.868694273 Properties=species:S:1:pos:R:3:forces:R:3
C -1.10082    3.86287   -3.83549    0.609753   0.931885   0.893385  
N -0.591274   2.53176   -3.80499    0.175556   0.465103  -1.85857   
C -1.14646    1.65776   -4.79038   -0.597543  -0.828554   0.0468314 
C  0.0137807  2.01374   -2.68517   -0.530488  -1.30659    1.89601   
C  1.3596     2.20402   -2.38208   -0.873705   0.225528  -0.552994  
C  1.87499    1.76213   -1.19104   -0.653925  -1.42776    0.758244  
C  1.09799    0.967638  -0.317964   0.225212  -1.39334   -1.34367   
C  1.51327    0.0665395  0.779551   2.14346    0.142674   1.46207   
C  2.20816   -1.09157    0.898264  -1.24594    1.27631   -1.07789   
C  2.6459    -1.96358    1.98299   -0.977561   0.733408   1.72104   
C  3.85198   -1.70684    2.62822   -0.967376  -0.49937   -0.480296  
C  4.18624   -2.34797    3.78182    0.351184  -0.653119   1.54454   
C  3.29254   -3.21862    4.40521   -0.499439   0.707458  -1.28007   
N  3.54762   -3.74996    5.69843    0.67125   -0.946844   0.812495  
O  2.69267   -3.60334    6.5544     0.0634077  0.0334546 -0.438519  
O  4.60233   -4.35611    5.89331   -0.787468   0.790867  -0.43857   
C  2.06379   -3.4793     3.73266    1.93362   -0.821775   2.11932   
C  1.76122   -2.91763    2.5619    -0.150181   1.17181   -2.22056   
C -0.257088   0.720423  -0.612527   1.02257    0.897469   0.0972639 
C -0.765363   1.24593   -1.76106    0.285764   1.16008   -0.664299  
H -0.566993   4.38973   -3.01846   -0.472688   0.0410094 -0.327106  
H -2.19848    4.01687   -3.69918    0.46013   -0.517324   0.0410717 
H -0.814357   4.35322   -4.76413   -0.0586711  0.0541975 -0.260361  
H -2.1928     1.48977   -4.57308   -0.786178  -0.440831   0.208338  
H -1.17645    2.00746   -5.81991    0.62723    0.642643  -0.00505748
H -0.639348   0.693789  -4.80187    0.0955027  0.0304588  0.158371  
H  2.00464    2.63652   -3.12803    0.0115167  0.427706   0.0987146 
H  2.9013     1.96877   -1.03455    0.760218  -0.147194   0.528025  
H  1.3471     0.660386   1.65898   -0.172444  -0.278107   1.06729   
H  2.39774   -1.6433     0.0266774  0.227943  -0.373828  -1.76416   
H  4.53662   -1.01902    2.23685    0.644637   0.89876   -0.597864  
H  5.10956   -2.08113    4.28585   -0.0426166 -0.196637  -0.0505622 
H  1.49597   -4.23269    4.20188   -1.00319   -0.536099   0.289542  
H  0.838012  -3.17855    2.02969    0.398472   0.236598   0.31688   
H -0.853873   0.256006   0.153583  -0.169991  -0.34792   -0.241457  
H -1.81327    1.17577   -1.90831   -0.71801   -0.152133  -0.457408  
36
Energy=-230.758547415 Properties=species:S:1:pos:R:3:forces:R:3
C  4.38032  -4.6113   -0.746941  0.849938  -0.716216    0.00160236
N  3.82776  -3.76686  -1.75354  -0.164576  -0.987321   -0.682831  
C  4.56547  -3.60648  -2.96771   0.738294   0.167376   -0.199331  
C  2.8706   -2.83803  -1.42255  -0.402765   2.19316     0.346553  
C  1.51885  -3.14371  -1.28596   0.910279   0.00537937 -0.330053  
C  0.632402 -2.19863  -0.838174 -0.223205   2.13043    -0.121855  
C  1.0367   -0.856424 -0.658646  2.46843    2.25286     1.29134   
C  0.539436  0.519137 -0.197012 -3.57415   -1.64842    -0.285613  
C  0.770693  1.56469   0.634558  0.143373  -2.18063     0.743533  
C -0.199562  2.40471   1.343    -0.603275   0.791817   -2.57023   
C -0.231321  2.82392   2.6697    0.319171  -0.710574   -1.38048   
C -1.11038   3.77529   3.0889   -0.915646   1.45055     0.306478  
C -1.94901   4.42729   2.18504   1.23614   -1.06747    -0.834803  
N -2.74302   5.54427   2.56137  -0.558298   1.42417     0.374694  
O -3.76656   5.32318   3.18475   0.358302  -0.101943   -0.15745   
O -2.36242   6.67844   2.26705  -0.135613  -1.36596     0.0226817 
C -1.91303   3.98564   0.830885 -1.51357    1.57883     1.99775   
C -1.11259   2.99922   0.42597   0.858284  -1.41703    -0.0792671 
C  2.38952  -0.502157 -0.827451  0.102975  -1.72259    -0.0636718 
C  3.26405  -1.48123  -1.18834   0.215403  -1.25191    -0.0959297 
H  5.41449  -4.80921  -1.09537  -0.402452  -0.313795    0.555323  
H  3.86887  -5.58991  -0.579855  0.0776808  0.547158   -0.294268  
H  4.46445  -4.11683   0.219132 -0.168382   0.171631    0.148034  
H  5.45763  -4.2154   -2.90821   0.467391   0.0147771   0.0867249 
H  4.11171  -3.94955  -3.89481  -0.857503  -0.0497737   0.0343469 
H  4.86618  -2.57224  -3.13034   0.056103   0.242767   -0.0218917 
H  1.16898  -4.1099   -1.60786  -0.0254252 -0.201755    0.371924  
H -0.370472 -2.52386  -0.74352  -0.911627   0.165298    0.281752  
H -0.407181  0.461164 -0.701218 -1.4517     0.92175     0.336059  
H  1.71262   1.63151   1.09098   1.43658   -0.198857    0.747249  
H  0.415815  2.41099   3.38083   0.883765  -0.604214    0.728236  
H -1.06806   4.11661   4.1182   -0.14651   -0.12389    -0.0863958 
H -2.6541    4.44033   0.23568  -0.447156   0.427349   -1.02355   
H -1.14406   2.63151  -0.607198  0.087182   0.308564    0.544088  
H  2.68463   0.486691 -0.521104  0.421682  -0.120614   -0.39309   
H  4.29705  -1.24136  -1.17819   0.870881  -0.0108896  -0.297656  
36
Energy=-231.257048746 Properties=species:S:1:pos:R:3:forces:R:3
C -2.43837    2.71722   -3.63425    1.22271    0.921807  -0.244519 
N -2.21067    1.35665   -3.27412   -1.33277    0.0700564 -0.855662 
C -3.4016     0.571738  -3.17512   -0.430936  -0.717066   0.0260633
C -1.06908    0.965736  -2.61653    0.66754   -0.326869   2.23076  
C  0.127041   0.668849  -3.26496   -0.885792   0.291583   0.139838 
C  1.26219    0.400179  -2.54474    0.441109  -0.834182   1.78315  
C  1.21014    0.26109   -1.13934   -1.84992   -1.25911    3.16136  
C  2.01286   -0.264445   0.0583924  3.24293    0.0536054 -2.8571   
C  1.9975    -0.856035   1.27821   -0.877177   0.808848  -1.2847   
C  3.05868   -1.18003    2.20232    0.416317   0.472183  -0.136053 
C  4.3614    -1.33464    1.73768   -0.652953  -0.0533078  0.692917 
C  5.3953    -1.55703    2.59509    1.32909    0.108795   0.966571 
C  5.19855   -1.54859    3.97587   -1.31003    0.323382  -0.881356 
N  6.29003   -1.59369    4.88496    1.00304   -0.83207    0.840179 
O  6.48353   -0.621534   5.5939    -0.321275  -0.202826  -0.307719 
O  6.97533   -2.61613    4.93796   -0.68863    0.891879  -0.412326 
C  3.86019   -1.39621    4.44027    2.78161   -0.642992   0.59793  
C  2.82962   -1.25797    3.6057    -1.72607    0.119823  -1.91863  
C  0.0064946  0.514403  -0.452901  -0.554943   0.79562   -1.58962  
C -1.08448    0.864744  -1.1882    -0.294431   0.655036  -0.984664 
H -1.42406    3.14844   -3.75789   -0.529935   0.191772   0.0877073
H -3.01699    3.36661   -2.93378    0.298296  -0.601393  -0.0327102
H -2.92297    2.7723    -4.6074    -0.171975  -0.0271504 -0.11663  
H -3.1885    -0.430896  -3.52092    0.134216  -0.433889  -0.440115 
H -3.84416    0.391129  -2.19806    0.0524283  0.511644   0.654124 
H -4.18749    0.991119  -3.80204    0.151606   0.0655646 -0.069169 
H  0.128869   0.580488  -4.33816    0.157847   0.382938  -0.117803 
H  2.13037    0.207036  -3.11871    0.918268  -0.289425  -0.0710739
H  2.95945   -0.0923642 -0.419114   1.76675   -0.271124   0.826718 
H  1.0659    -1.05429    1.71733   -1.47529   -0.215553   0.475884 
H  4.57715   -1.29184    0.714635   0.0462762  0.0591466 -1.21495  
H  6.40468   -1.6169     2.20097   -0.0737076 -0.172116   0.114829 
H  3.77597   -1.51838    5.48343   -0.514383   0.189134   1.0373   
H  1.79989   -1.20436    3.98043    0.50221    0.0545188 -0.158751 
H  0.049348   0.56087    0.621698  -0.529264  -0.146931  -0.0839951
H -1.94567    1.18821   -0.660543  -0.912766   0.0586622  0.142213 
36
Energy=-232.672075374 Properties=species:S:1:pos:R:3:forces:R:3
C -1.14432    0.880006    5.06326   1.14334    1.07925   -0.0996571
N -1.57368    0.00372552  4.02439  -1.16471   -0.390303   1.16473  
C -2.38278   -1.08034     4.48676  -0.459209  -0.68909   -0.445031 
C -0.917519  -0.0769971   2.81966   1.62342   -1.29242   -0.928206 
C -1.14677    0.797472    1.76038  -0.359644  -0.476912   0.773839 
C -0.375837   0.738099    0.628301  0.796355  -1.29496   -0.382361 
C  0.557248  -0.307106    0.443612  1.17209    0.734165   0.653516 
C  1.57531   -0.500259   -0.603185 -0.609225   0.857198  -1.43202  
C  2.49568    0.338242   -1.13985  -1.03916   -0.568652   0.14688  
C  3.16658    0.261531   -2.41335   0.399923  -0.0476556  0.264763 
C  2.9245    -0.778234   -3.30619   0.53185    0.629281   0.21552  
C  3.53171   -0.819139   -4.52404  -0.0239476  0.0749519 -1.49355  
C  4.34874    0.225758   -4.95532  -0.682113   0.274352   1.01399  
N  4.83955    0.295855   -6.28725   0.188311  -0.553959  -0.660224 
O  5.77138    1.04974    -6.50739  -0.139468   0.0794019  0.0561464
O  4.32981   -0.419158   -7.15139   0.206578   0.485951   0.920455 
C  4.59507    1.28162    -4.03088   0.801458  -1.26272   -2.2827   
C  4.06889    1.291      -2.80584  -1.00536   -0.275122   2.01425  
C  0.786454  -1.23461     1.47866  -0.531223   0.97036   -0.46062  
C  0.0673958 -1.09841     2.62672  -0.668509   0.841117   0.475134 
H -0.204023   1.33611     4.69193  -0.255039  -0.0177184  0.506271 
H -0.951835   0.442085    6.07238  -0.148219  -0.170105  -0.877499 
H -1.85791    1.69222     5.18965  -0.24553    0.205934   0.217511 
H -2.69035   -1.68302     3.6427   -0.31683    0.0193075 -0.462927 
H -1.94626   -1.82049     5.15366   0.683806   0.134812   0.51201  
H -3.27619   -0.701442    4.98152  -0.0952102  0.171886   0.0140636
H -1.98565    1.47052     1.81378   0.160666   0.340281   0.150952 
H -0.605134   1.45434    -0.116623  0.231823   0.357162  -0.826953 
H  1.38637   -1.43841    -1.09088   0.211116  -0.450203  -0.278298 
H  2.69984    1.23385    -0.63368   0.0805922  1.15483    0.743296 
H  2.2745    -1.56019    -3.0591   -0.736691  -0.848551   0.43456  
H  3.2758    -1.61568    -5.21527   0.233638   0.0463402  0.0294074
H  5.31136    1.96993    -4.3821    0.512077   1.03636   -0.12132  
H  4.31997    2.08087    -2.08702  -0.189677  -0.333335  -0.38446  
H  1.61769   -1.90897     1.36449  -0.174878  -0.318803   0.144779 
H  0.340857  -1.70902     3.44956  -0.132383  -0.502421   0.683753 
36
Energy=-231.630494294 Properties=species:S:1:pos:R:3:forces:R:3
C  3.18774    5.11988  -1.32878   -0.0277981 -0.847514  -1.19662  
N  2.34645    4.76738  -0.23334   -0.108998   1.50212    0.158068 
C  2.41846    5.64031   0.896565   0.579417   0.26976    0.658213 
C  1.86137    3.49203  -0.0701949  0.404203  -2.00556    1.0934   
C  0.713882   3.02025  -0.702661   0.528617   0.78884    0.518939 
C  0.348744   1.70344  -0.592443   0.459317  -1.21279    1.3235   
C  1.03243    0.835423  0.288657   1.75525   -0.463896  -0.929154 
C  0.987941  -0.635222  0.516227  -2.1102    -1.40391   -0.98284  
C  1.25146   -1.72878  -0.240652  -0.4456     1.89452   -0.0821424
C  0.784077  -3.11063  -0.323302  -1.03468   -0.313427   1.86595  
C  1.47858   -4.12188   0.333888  -0.707331   0.615457  -0.813459 
C  0.943832  -5.3652    0.481428  -0.804581  -1.56524    0.381825 
C -0.355483  -5.64373   0.0576987  0.597786   1.6328    -0.219575 
N -0.993009  -6.8754    0.368094  -0.428959  -1.58072   -0.309424 
O -1.90453   -6.85922   1.17679    0.34566    0.280742  -0.30217  
O -0.618482  -7.89801  -0.207952  -0.0358217  1.14599    0.527223 
C -1.05475   -4.60342  -0.619697   0.228054  -2.97784    0.652964 
C -0.509422  -3.40688  -0.840123   1.44074    2.18875   -0.262085 
C  2.17436    1.29019   0.976615  -0.854584   0.349782  -0.896671 
C  2.56492    2.57956   0.780086  -0.239495   0.925585  -0.792074 
H  3.15376    4.24589  -2.01073    0.287935   0.469322   0.112847 
H  4.25691    5.3643   -1.11833   -0.614684  -0.294498   0.320753 
H  2.76129    5.95973  -1.87438    0.011683   0.316292  -0.120105 
H  3.28449    6.27891   0.785038   0.578925   0.0576057  0.0875944
H  1.61577    6.36049   1.03854   -0.756524  -0.185321  -0.361305 
H  2.51536    5.09109   1.83224    0.0133614 -0.127712   0.114802 
H  0.0783429  3.72077  -1.21737    0.126856  -0.026537  -0.389259 
H -0.524235   1.42717  -1.12355   -0.564187  -0.698561  -0.287573 
H  0.447316  -0.762752  1.43554   -0.312942  -0.594079   0.495132 
H  1.81359   -1.59741  -1.1163     0.855278   0.867781  -1.39258  
H  2.43463   -3.953     0.724349   1.09367    0.410549   0.447861 
H  1.49113   -6.11165   1.04802   -0.0524809 -0.0321266 -0.187831 
H -1.97859   -4.92385  -1.01218   -1.10092    0.181795  -0.364937 
H -1.03999   -2.63977  -1.41778    0.223866  -0.319883   0.413234 
H  2.75979    0.556798  1.50403    0.087476   0.229426   0.321237 
H  3.49832    2.87467   1.18801    0.581702   0.522495   0.396261 
36
Energy=-233.066497285 Properties=species:S:1:pos:R:3:forces:R:3
C  5.17908   -4.03503   -0.990906   0.579343  -0.786573  -0.503971  
N  4.23713   -3.83282    0.0592513  0.718553  -0.284693   0.453444  
C  3.9688    -4.97096    0.881477  -0.485716  -0.109986   0.58948   
C  3.35649   -2.77901    0.0101959 -2.05222    0.31664   -0.457091  
C  3.68862   -1.48231    0.394358   0.187177  -0.648282  -0.028815  
C  2.80283   -0.452338   0.209977  -0.962365  -0.692443   0.139666  
C  1.48131   -0.704642  -0.222616   0.352695   0.562777  -0.149811  
C  0.481508   0.321612  -0.359858  -0.0942934  0.864171  -0.0706871 
C  0.624074   1.64795   -0.117618  -0.378596  -0.381944   0.0500827 
C -0.35887    2.70265   -0.0730779  0.066378  -0.17923    0.0702774 
C -1.65353    2.48792   -0.536363   0.546158   0.624266   0.264894  
C -2.60655    3.45572   -0.443239  -1.26448    0.785122   0.363246  
C -2.34294    4.6645     0.200762   1.14973   -0.716054   0.313221  
N -3.36478    5.61535    0.468004  -0.500776   0.624167   0.479166  
O -4.15755    5.85866   -0.424989   0.0948987 -0.222183   0.041904  
O -3.42172    6.1363     1.58299    0.460414  -0.526369  -0.890432  
C -1.01271    4.87637    0.665169  -2.47415    1.02964   -0.50255   
C -0.0512422  3.96626    0.507144   1.49113   -1.73722   -0.492875  
C  1.09758   -2.01154   -0.581604   0.703311   1.04637    0.0946644 
C  2.02607   -3.00111   -0.470661   1.08047    0.0341493  0.0926652 
H  5.08594   -5.11      -1.2475     0.431932   0.3517    -0.17127   
H  6.24744   -3.81976   -0.747149  -0.620904  -0.0795319  0.15226   
H  4.92948   -3.47542   -1.89058   -0.0830403  0.204124   0.0553104 
H  3.12454   -4.76072    1.52435   -0.120174   0.367237   0.390417  
H  3.67354   -5.90495    0.408601   0.172562  -0.161532  -0.815455  
H  4.83013   -5.19643    1.50901    0.188413   0.0279804  0.10157   
H  4.62116   -1.31413    0.905881   0.28462    0.0880513 -0.307194  
H  3.14651    0.502811   0.510086  -0.145794   0.819094   0.0982197 
H -0.46897   -0.0399481 -0.705597  -0.338285  -0.0944212  0.034742  
H  1.56738    1.99488    0.182102   1.26566    0.263255   0.400577  
H -1.92435    1.57787   -0.976199  -0.157826  -1.06956   -0.499935  
H -3.61895    3.23258   -0.764186   0.0872262  0.193295  -0.0803854 
H -0.861199   5.85258    1.03156    0.502669   0.801108   0.680409  
H  0.981133   4.17279    0.815666  -0.514201  -0.121448  -0.0849526 
H  0.141528  -2.13307   -1.06113   -0.120554  -0.329019   0.190638  
H  1.77755   -3.95109   -0.871259  -0.0499609 -0.862648  -0.00142799
36
Energy=-233.603289814 Properties=species:S:1:pos:R:3:forces:R:3
C -6.77893    0.177037 -0.99156   -0.150354  -1.03352   -0.150865  
N -6.00336    0.88484  -0.0222252 -1.19605    0.647115   0.028299  
C -6.7082     1.55721   1.03294   -0.543264   0.0908394  0.10915   
C -4.63928    0.791157  0.0243843  0.781541  -0.52637   -0.107297  
C -4.01252   -0.460462  0.140409  -0.118032  -0.184729   0.652498  
C -2.64132   -0.55977   0.240188  -0.722543  -0.613984  -0.328442  
C -1.82378    0.548052  0.101866   0.435532  -0.309848   0.20977   
C -0.384552   0.453437  0.127289  -0.419748   0.392953  -0.0551374 
C  0.345054  -0.66885   0.172007  -0.0984139  0.496791  -0.17426   
C  1.77181   -0.729205  0.0874136  0.342485  -0.856781  -0.28694   
C  2.63515    0.35853   0.225108  -0.0284393 -0.0773824 -0.0391111 
C  3.99804    0.21211   0.111113  -0.123497   0.0707924 -0.208978  
C  4.50817   -1.04203  -0.228441   0.552161   0.4311     0.289847  
N  5.92607   -1.16683  -0.412716  -0.0919615  1.06453   -0.152368  
O  6.57923   -0.13786  -0.360139  -0.0112867  0.0583866  0.152693  
O  6.40843   -2.23749  -0.665359   0.0394062 -1.03169   -0.061984  
C  3.68272   -2.13858  -0.378818   0.01877   -0.547453  -0.114042  
C  2.33027   -1.98695  -0.216931  -0.261356  -0.118195   0.172468  
C -2.45192    1.77526  -0.0150583  0.0461003  0.688152  -0.0291415 
C -3.81449    1.91599  -0.0452795 -0.250993  -0.0454895 -0.0468195 
H -7.00212    0.788986 -1.86061   -0.241217   0.461178  -0.128238  
H -7.73952   -0.266894 -0.629861   0.778697   0.442418   0.110254  
H -6.16195   -0.631378 -1.37721   -0.027827  -0.314612  -0.0399716 
H -6.09007    2.31139   1.48731    0.363685   0.404654   0.061038  
H -7.64686    2.06305   0.689262   0.687398  -0.637291   0.17356   
H -6.9087     0.821165  1.83461   -0.444098   0.232044  -0.142882  
H -4.63312   -1.33434   0.364377   0.243388   0.278547  -0.418585  
H -2.20186   -1.52789   0.383536   0.0178713 -0.24155    0.0899212 
H  0.0916038  1.4109    0.0490837  0.308244   0.288711   0.0526558 
H -0.172358  -1.60008   0.15538   -0.0884629 -0.549403   0.104567  
H  2.18256    1.30958   0.394634   0.0920496  0.479146   0.251696  
H  4.67467    1.05251   0.230085  -0.141713  -0.193451  -0.0307604 
H  4.12079   -3.09919  -0.627118  -0.049784   0.133184   0.0114609 
H  1.67325   -2.84818  -0.322994   0.169055   0.220674   0.00617043
H -1.84327    2.65652  -0.0809162  0.185915   0.302874  -0.0820883 
H -4.25542    2.88993  -0.177639  -0.0532622  0.0976645  0.121864  
36
Energy=-232.271779047 Properties=species:S:1:pos:R:3:forces:R:3
C -6.31582   1.24977    2.46459    0.0264312   0.524829   1.00045    
N -5.66958   1.55879    1.22768   -1.52887     0.205547  -0.499995   
C -6.20344   2.60845    0.404957   0.010864   -0.172511  -0.659512   
C -4.46286   1.00784    0.893105   1.23055    -0.473641   0.175213   
C -3.348     1.16531    1.73282   -0.180632    0.71391   -0.216543   
C -2.11645   0.657833   1.37818    0.00320493 -0.114305   0.503159   
C -1.95605  -0.131658   0.253127  -0.839112    0.740056  -0.470414   
C -0.685492 -0.718046  -0.0977865  1.50282    -0.338142  -0.251957   
C  0.29838  -0.161799  -0.81642    0.6619      2.49268    1.30105    
C  1.74564  -0.451306  -0.896188  -1.22157    -3.00918   -0.695847   
C  2.94905   0.249866  -0.983524  -1.27259     0.266112   0.181549   
C  4.13914  -0.394662  -1.22881    0.0398956  -0.379984  -0.322855   
C  4.11572  -1.76892   -1.47229    0.237757    0.78301   -0.343116   
N  5.34864  -2.40739   -1.83866    0.712961   -0.706514   1.12765    
O  5.78321  -3.1998    -1.01927   -0.286695   -0.111523  -0.080191   
O  5.93513  -2.11818   -2.84623   -0.248466    0.493006  -0.584803   
C  2.94232  -2.49306   -1.4006     0.231479   -0.711094   0.0152978  
C  1.77068  -1.8442    -1.10981    0.657395   -0.43718    0.193337   
C -3.06162  -0.282606  -0.564923  -0.0351343  -0.273586  -0.469028   
C -4.28271   0.268733  -0.278066  -0.360713    0.143026   0.362733   
H -6.11181   0.240711   2.81061    0.0166237  -0.302511  -0.372366   
H -7.42265   1.40593    2.49864    0.900179   -0.0543949 -0.508769   
H -5.86465   1.89337    3.21636   -0.249838    0.342914   0.776975   
H -7.20627   2.84155    0.716944  -0.393503    0.111133   0.282537   
H -5.62075   3.56506    0.425714  -0.130248   -0.736331  -0.0837853  
H -6.30186   2.21021   -0.62283    0.283854    0.559543   0.113062   
H -3.41873   1.87466    2.56396   -0.0268968  -0.572903  -0.13674    
H -1.2759    0.845644   2.0178     0.294769    0.0427234  0.161873   
H -0.561196 -1.69047    0.336409   0.293411   -0.473211   0.269147   
H  0.165957  0.841748  -1.14889   -0.751331    0.853692  -0.342399   
H  2.89331   1.31002   -0.878469   0.238254    0.538096   0.159239   
H  5.07961   0.144424  -1.28493   -0.252465   -0.0463209 -0.000776538
H  2.96981  -3.56225   -1.58067   -0.0148216   0.116603  -0.0246277  
H  0.842807 -2.40891   -1.04066    0.445614    0.107677  -0.15273    
H -2.95563  -0.854285  -1.46678    0.0398476  -0.211622  -0.284023   
H -5.12369   0.0893294 -0.926962  -0.034917    0.0903883 -0.122788   
36
Energy=-232.975498077 Properties=species:S:1:pos:R:3:forces:R:3
C -5.69838   3.39348  -0.850579   -0.997038   0.120923   -0.140089  
N -5.31025   2.6286    0.293641    0.328195   0.376858    0.312434  
C -6.13264   2.59472   1.47095     0.0793962  1.04011     0.465915  
C -4.23039   1.79096   0.230988    0.970758  -0.86823    -0.512282  
C -4.17423   0.768137 -0.730016   -0.583245  -0.288464    0.429063  
C -3.11431  -0.112336 -0.766639   -0.248004   0.104916   -0.452176  
C -2.00944   0.051174  0.0502512  -0.624686   0.595111   -0.213092  
C -0.853944 -0.810736 -0.00723476  0.672777  -0.279865    0.0542333 
C  0.361002 -0.49073  -0.471295   -1.27894   -0.0284116   2.1196    
C  1.52008  -1.3203   -0.252701    1.12692   -0.192382   -1.66479   
C  1.90767  -2.10351   0.835335   -0.633661   0.390195   -0.257718  
C  3.04058  -2.88231   0.791763    0.164788   0.13705    -0.110684  
C  3.85238  -2.8162   -0.341825   -0.121568  -0.609725    1.03799   
N  5.0725   -3.57241  -0.299332    0.564314   0.456591   -1.44695   
O  6.03027  -3.07607  -0.868969   -0.0811441  0.210349    0.100858  
O  5.09617  -4.6698    0.188516   -0.408178  -0.470345    0.747324  
C  3.50303  -2.04692  -1.43388     0.55734    0.0631628  -0.428771  
C  2.34717  -1.3116   -1.39387     0.0669129  0.00150528  0.0234864 
C -2.07437   1.06379   0.990821    0.478751   0.16165     0.309957  
C -3.1449    1.91176   1.10133    -0.395534   0.202539   -0.193216  
H -5.45343   2.90414  -1.78871     0.394189  -0.126495    0.00805228
H -5.33619   4.4498   -0.910892    0.061756  -0.652496    0.416729  
H -6.78558   3.41416  -0.828372   -0.361623   0.362249   -0.159758  
H -7.03665   2.04054   1.28936    -0.609712  -0.576882   -0.141337  
H -5.64278   2.14121   2.37064    -0.130007   0.59176    -0.971588  
H -6.46016   3.63429   1.66241     0.218352  -0.316564    0.452406  
H -5.07745   0.547435 -1.30833     0.499482   0.279047   -0.024936  
H -3.13267  -0.914648 -1.47859     0.0362838 -0.257114   -0.212394  
H -1.03985  -1.77978   0.412265    0.124152  -0.582278    0.00719347
H  0.523056  0.512149 -0.792461    0.171244   0.361745   -0.560841  
H  1.2972   -2.04475   1.70823    -0.238647  -0.206421    0.470136  
H  3.33946  -3.50313   1.63051    -0.0729677  0.144078   -0.163264  
H  4.15345  -2.03579  -2.30173    -0.0571209  0.00365359  0.116027  
H  2.05862  -0.710877 -2.25439     0.0865258 -0.186229    0.235892  
H -1.24999   1.18706   1.66654     0.313027   0.0554524   0.187693  
H -3.13081   2.71018   1.82439    -0.0730875 -0.0170465   0.158904  
36
Energy=-232.629426989 Properties=species:S:1:pos:R:3:forces:R:3
C  0.245118 -5.27687  -1.22971  -0.256414  -0.884035    0.472117  
N -0.668472 -4.42099  -1.92038   0.906842  -0.321066   -0.854219  
C -1.51212  -4.98033  -2.93903   0.0489779 -0.590969   -0.0729615 
C -0.849264 -3.12369  -1.52544  -0.0781944  0.916321    0.571191  
C -1.25443  -2.82582  -0.213968 -0.642512  -0.297819   -0.0773942 
C -1.48891  -1.525     0.17706   0.308243  -0.719152    0.44245   
C -1.21356  -0.457428 -0.659141 -0.664576   0.00953356  0.287293  
C -1.37937   0.913704 -0.242614  0.0425565  0.378007    0.048181  
C -1.57908   1.35323   1.0067    2.56031   -0.766837    0.867941  
C -1.32649   2.69597   1.55274  -2.29797    0.874843   -1.35715   
C -0.433184  3.32243   2.42282  -0.241141  -1.18141    -0.434417  
C -0.570522  4.64881   2.76006  -0.360564   0.181326   -0.0688684 
C -1.67718   5.34891   2.27676   0.998935  -0.0665304   0.38494   
N -1.82107   6.7056    2.72452  -1.50718    0.489879    0.016896  
O -2.80463   6.95494   3.40173   0.167752  -0.358905   -0.0208663 
O -1.04839   7.54795   2.35542   0.879806   0.05563    -0.171318  
C -2.58439   4.75877   1.41938  -0.527013   0.633626   -0.00165608
C -2.40907   3.44912   1.05554   0.119041   0.566148   -0.0773256 
C -0.812034 -0.762537 -1.94753   0.0784719  0.316386   -0.574863  
C -0.638464 -2.04754  -2.39022   0.0929436 -0.263274    0.0752619 
H  0.678807 -4.81457  -0.347816  0.0633424  0.42828    -0.166166  
H  1.07932  -5.71689  -1.83065  -0.637091   0.542787    0.00231658
H -0.355291 -6.09661  -0.841801  0.100343  -0.712851    0.144089  
H -1.85734  -4.21634  -3.61318   0.0137417  0.455802   -0.29302   
H -1.00261  -5.76188  -3.55924  -0.346335   0.500285    0.729848  
H -2.42407  -5.37392  -2.45113   0.208545  -0.391166   -0.276252  
H -1.58605  -3.64877   0.427707  0.457245   0.31433    -0.127937  
H -1.85082  -1.34058   1.17     -0.147679  -0.0179959   0.226907  
H -1.27161   1.60636  -1.05391   0.13688    0.499614   -0.163118  
H -1.58682   0.633643  1.7924   -0.170127  -0.707684    0.468634  
H  0.341405  2.71389   2.83241   0.544974  -0.0860634   0.222034  
H  0.128912  5.14412   3.42618  -0.105643  -0.176869   -0.151521  
H -3.42206   5.34257   1.05355   0.0587859 -0.0810249   0.0646559 
H -3.11335   2.97919   0.371595  0.178358   0.217414    0.222882  
H -0.632619  0.044626 -2.63141   0.108735   0.272231   -0.231599  
H -0.286062 -2.23238  -3.39129  -0.0923941 -0.0287929  -0.12699   
36
Energy=-232.775912338 Properties=species:S:1:pos:R:3:forces:R:3
C -5.12179   -4.08723   0.527194  -0.469422    0.386603   0.0661877 
N -3.83454   -4.06819  -0.093691   0.15075    -0.707872  -0.104874  
C -3.48507   -5.09978  -1.03031    0.245452   -0.816515   0.408005  
C -3.00544   -2.98588   0.0197575  0.200325    1.31628    0.0182624 
C -3.45108   -1.70348  -0.34036   -0.0513963  -0.238755  -0.659415  
C -2.60604   -0.616256 -0.278205  -0.642958    0.0199131 -0.00697078
C -1.33469   -0.717912  0.258539  -0.238427   -0.0753361 -0.603783  
C -0.46573    0.425676  0.393395   0.493833    1.23864    0.170299  
C -0.337357   1.44945  -0.460565  -0.808352   -0.123363  -1.14084   
C  0.321989   2.75613  -0.476638   0.976625   -0.260419   2.67197   
C  1.3362     3.21744  -1.3169    -0.69102    -0.540534   0.0579071 
C  2.06382    4.34421  -1.01214    0.0493512   0.187687   0.318428  
C  1.82491    4.98351   0.205492   0.184462   -0.0330989 -0.925275  
N  2.65223    6.11436   0.517866   0.957607   -0.0465047  1.07609   
O  3.79497    5.883     0.87671   -0.259334   -0.260775  -0.404879  
O  2.18252    7.2197    0.497188  -0.624726    0.446217  -0.27034   
C  0.833977   4.55049   1.06395   -0.077819    0.663113   0.324429  
C  0.0859195  3.45318   0.725362  -0.186362   -0.0187967 -0.108683  
C -0.907439  -1.98528   0.612829   0.48967    -0.178341   0.347939  
C -1.69761   -3.09856   0.49647   -0.354325   -0.191243   0.0134209 
H -5.41238   -5.10012   0.790175   0.0312518  -0.307776  -0.261002  
H -5.96921   -3.62354  -0.0362853  0.544231   -0.225736   0.0327495 
H -5.03319   -3.5716    1.48071   -0.0624432   0.307585   0.0608117 
H -4.12135   -5.05899  -1.8968    -0.382194    0.149846  -0.714358  
H -2.42684   -5.06143  -1.39603   -0.902413    0.0854038  0.698384  
H -3.71598   -6.0661   -0.542947   0.484382    0.0387825 -0.249802  
H -4.40518   -1.61395  -0.870128   0.232111    0.0315701  0.546856  
H -2.96462    0.337466 -0.613996  -0.0924316   0.289515  -0.0800857 
H  0.069016   0.420104  1.3227     0.619955    0.0752697  0.237604  
H -0.95798    1.45629  -1.32656   -0.557078   -0.763643  -0.922985  
H  1.53507    2.63687  -2.18952    0.219186   -0.0965969 -0.505772  
H  2.84499    4.71449  -1.66858   -0.162261   -0.143916   0.105349  
H  0.669618   5.08512   1.99319    0.00115852 -0.100214  -0.089623  
H -0.704432   3.11144   1.39109    0.282531    0.0419295 -0.155361  
H  0.0896703 -2.10087   0.992044   0.329724   -0.0315351  0.164377  
H -1.33271   -4.05806   0.823126   0.0703585  -0.11739   -0.115024  
36
Energy=-232.213046002 Properties=species:S:1:pos:R:3:forces:R:3
C -0.905659   5.20566  -2.6965     0.23023     0.907612   0.453572 
N -0.153205   3.99029  -2.69941    0.294477    0.0178102 -0.799969 
C  1.15111    3.9628   -3.3009     0.0215871  -0.363877  -0.809474 
C -0.568947   2.8925   -1.9968    -0.647597   -0.68354    0.972993 
C -0.793424   2.97289  -0.612604   0.729404    0.137471  -0.0516719
C -1.16218    1.85935   0.111308  -0.347417    0.378211   0.229247 
C -1.44966    0.656067 -0.508561   0.826532    0.273624  -0.820845 
C -1.89241   -0.501572  0.229814  -0.253258   -1.12313    1.0208   
C -1.14009   -1.50213   0.706003   2.06146     1.13649    1.61453  
C -1.3696    -2.48678   1.78456   -2.76218    -0.493778  -1.83708  
C -0.642848  -3.11695   2.79559    0.174331    0.963489  -0.910277 
C -1.17499   -4.15819   3.51985   -0.368905   -0.359683  -0.133833 
C -2.43955   -4.63555   3.17139    0.74519    -0.0945943 -0.0109895
N -2.94109   -5.79134   3.86      -0.658616    0.0999296  1.39078  
O -3.66556   -5.55401   4.81235   -0.0213626   0.147005  -0.26411  
O -2.60821   -6.90316   3.55038    0.382221   -0.189445  -0.646731 
C -3.18376   -4.04043   2.17221   -0.636489   -0.333678   0.0692316
C -2.6588    -2.97412   1.48978   -0.432108   -0.324726   0.578337 
C -1.22804    0.589294 -1.87264   -0.00781058 -0.449289  -0.313228 
C -0.792653   1.6583   -2.61087    0.0224828   0.517883  -0.112725 
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H -0.845661   5.83052  -3.62202    0.183065   -0.847422   0.46742  
H -0.523597   5.79822  -1.86836    0.0705879   0.847115   0.197261 
H  1.59642    4.94154  -3.26763    0.219625    0.547961   0.227684 
H  1.87645    3.25403  -2.82488   -0.938357    0.392523  -0.366568 
H  1.008      3.74283  -4.37596    0.541349   -0.293081   0.108236 
H -0.466868   3.87454  -0.0840723 -0.469597   -0.266603  -0.234471 
H -1.27054    1.94646   1.17507   -0.0312839  -0.0237477  0.338103 
H -2.9465    -0.471643  0.42367   -0.516236   -0.0461245  0.349586 
H -0.0853698 -1.44121   0.568085   0.908657    0.389999  -0.681938 
H  0.352447  -2.76857   2.95711    0.486541    0.0892808  0.351448 
H -0.618745  -4.64326   4.31581   -0.0459442   0.153011  -0.202984 
H -4.169     -4.43186   1.94322    0.116756    0.0237091 -0.0264366
H -3.24288   -2.49215   0.707989   0.150713   -0.364222   0.293056 
H -1.40151   -0.343759 -2.37335   -0.0866902  -0.3068    -0.155329 
H -0.672904   1.56687  -3.67754    0.152584   -0.0286022 -0.0613097
36
Energy=-232.80067149 Properties=species:S:1:pos:R:3:forces:R:3
C -0.951618   3.82845   4.16586  -0.950146   0.343157    0.406084 
N -0.24528    2.59272   4.03521   0.817908   1.01852     0.94949  
C  0.486255   2.10951   5.17272   0.0308568 -0.398695    0.40032  
C -0.3871     1.79931   2.92975  -0.537522  -0.447617   -0.871286 
C -1.65434    1.3339    2.54201  -0.055386  -0.377105    0.600812 
C -1.79958    0.49213   1.46019  -0.514121   0.631735    0.242902 
C -0.730339   0.176385  0.640557 -0.406499  -0.371755    0.377024 
C -0.8729    -0.63956  -0.54051  -0.018997  -0.0380096  -0.333419 
C -1.98086   -0.794037 -1.277     1.35491    2.2738     -0.272013 
C -2.00623   -1.28799  -2.64959  -0.70029   -2.2919      0.212311 
C -1.68854   -0.786802 -3.91266   0.029437   0.315753    1.05471  
C -1.8123    -1.55985  -5.04358  -0.263324  -0.128403    0.0645821
C -2.3436    -2.84457  -4.91863   0.43893    0.809343   -0.852221 
N -2.55052   -3.5747   -6.13792  -0.318992  -1.42649     0.778364 
O -3.32722   -4.51284  -6.06867  -0.189071   0.127685    0.0245165
O -1.91463   -3.32138  -7.12497   0.38581    0.726619   -0.416765 
C -2.67489   -3.37005  -3.68553  -0.352939  -0.664402   -0.117249 
C -2.50292   -2.60407  -2.56214   0.0523161 -0.181509   -0.280457 
C  0.512545   0.642853  1.03033   0.60012   -0.184663   -0.161162 
C  0.702025   1.42263   2.1409   -0.122035   0.285655    0.237708 
H -1.08377    4.3445    3.21941   0.37028   -0.00956637 -0.278647 
H -0.535449   4.56194   4.90032   0.0507342 -0.892838   -0.580473 
H -1.96074    3.57493   4.48262  -0.629249   0.37656     0.436238 
H  1.54405    2.20886   5.00384   0.841612   0.168792    0.0536989
H  0.251508   2.65337   6.12361  -0.127591  -0.549903   -0.94237  
H  0.305868   1.02176   5.26693  -0.130119   0.413985    0.342199 
H -2.49336    1.47381   3.23152   0.25913    0.221946   -0.457967 
H -2.77562    0.112479  1.22754  -0.259565  -0.153911   -0.0133799
H  0.0472041 -1.10455  -0.835097  0.285398  -0.181994   -0.410702 
H -2.84608   -0.23877  -0.997294 -0.671298   0.13346     0.258809 
H -1.37306    0.2313   -3.95748   0.317696   0.439029   -0.215522 
H -1.55434   -1.17899  -6.02677  -0.0618113 -0.064275    0.219465 
H -3.06979   -4.37868  -3.63019   0.0262403  0.117159   -0.0409874
H -2.7513    -3.01419  -1.58503   0.0644671  0.0892636  -0.293322 
H  1.36669    0.377862  0.437363  0.290503  -0.0524803  -0.220345 
H  1.68444    1.79404   2.3805    0.0926082 -0.0769487   0.0990509
36
Energy=-232.861403817 Properties=species:S:1:pos:R:3:forces:R:3
C -6.36552   -2.00163  -1.69718    -0.824299    -0.326533  -0.0516858
N -5.8853    -0.83909  -1.01631    -0.148904    -0.0310352 -0.193917 
C -6.79288    0.110083 -0.433909   -0.0543014    0.69909   -0.44823  
C -4.55      -0.714677 -0.745844    1.26492     -0.353214   0.366253 
C -3.87416   -1.70401  -0.0128359  -0.358049     0.214607   0.564646 
C -2.5413    -1.56152   0.308386   -0.167516    -0.656807  -0.179468 
C -1.78718   -0.510374 -0.182683   -0.050227     0.621806   0.010254 
C -0.378731  -0.366233  0.0950086   0.819974     0.0177177  0.267162 
C  0.359938   0.746724 -0.00269316 -0.985415     0.0640471 -0.536577 
C  1.74263    1.06577   0.285234    1.03462     -1.20387    1.49129  
C  2.82796    0.767643 -0.539792   -0.629685     0.0960354  0.156981 
C  4.12333    0.887097 -0.0929907   0.219242    -0.0517314  0.346526 
C  4.33934    1.23843   1.24054     0.227799     0.0287917 -0.904129 
N  5.702      1.28768   1.68929     0.495386    -1.0143     0.736549 
O  6.31103    0.231553  1.73214    -0.330066     0.135153  -0.419219 
O  6.16423    2.32725   2.07459    -0.0961276    0.826367   0.0427949
C  3.28896    1.53379   2.08664     0.36388      0.383863   0.393832 
C  2.00486    1.45491   1.61422    -0.513222     0.161483  -0.330129 
C -2.46259    0.456465 -0.906089   -0.10965      0.575339  -0.299124 
C -3.80253    0.381352 -1.18217    -0.287105    -0.160341  -0.0816077
H -6.35913   -2.88072  -1.05943     0.24374     -0.49269    0.183349 
H -5.8879    -2.28057  -2.66914     0.0184089    0.658939   0.795733 
H -7.41899   -1.80833  -1.88628    -0.154571    -0.0679298 -0.364553 
H -7.76515   -0.334092 -0.312563   -0.412178    -0.340059   0.190732 
H -6.48416    0.506799  0.567287    0.0871874   -0.347944  -0.969773 
H -6.93248    0.922738 -1.17197     0.000229025  0.309482   0.548742 
H -4.46638   -2.48197   0.480136    0.320197     0.118875  -0.468244 
H -2.07289   -2.31072   0.916825    0.165517    -0.217953   0.212774 
H  0.0559541 -1.28013   0.449153    0.489675    -0.293499   0.112696 
H -0.135594   1.65134  -0.269687   -0.667197     0.603787  -0.339725 
H  2.60022    0.417046 -1.52126     0.10847     -0.0944389 -0.517394 
H  4.97121    0.668829 -0.734641   -0.201992     0.0128032  0.10364  
H  3.50052    1.81841   3.11162    -0.0776166   -0.0505813 -0.117333 
H  1.1714     1.69646   2.27121     0.194659    -0.156924  -0.16254  
H -1.91171    1.30525  -1.26315     0.105066     0.209683  -0.208267 
H -4.27481    1.14016  -1.78355    -0.0908512    0.121979   0.0679558
36
Energy=-233.103820414 Properties=species:S:1:pos:R:3:forces:R:3
C -6.78215  -0.0797608  1.29979    -0.207955    -0.119749   0.75186  
N -6.08033   0.0826622  0.0648117  -1.20408      0.287242   0.231707 
C -6.7839    0.623625  -1.06425    -0.149788     0.513608  -0.216622 
C -4.7215   -0.0674913  0.0131789   1.11195      0.137863   0.318285 
C -3.88769   0.674056   0.866242   -0.269401     0.577118  -0.39106  
C -2.51584   0.567105   0.785053   -0.279962     0.213456   0.456946 
C -1.91036  -0.361511  -0.0430937  -0.469517     0.521575  -0.216047 
C -0.478164 -0.528581  -0.0884881   0.418937    -0.0644536  0.115873 
C  0.442195  0.415972  -0.322176   -0.781747    -0.74937    0.592936 
C  1.85562   0.213437  -0.232023    0.891702     0.873782  -0.0299565
C  2.49565  -1.01416   -0.0564477  -0.246898     0.221712  -0.0368993
C  3.86605  -1.10486    0.0188558   0.123231     0.168444   0.13304  
C  4.61477   0.073003  -0.00256999 -0.127595    -0.979126  -0.151678 
N  6.03432  -0.0676614  0.16101     0.719359     1.19726    0.720742 
O  6.50767   0.343083   1.20762    -0.40451     -0.145161  -0.0578555
O  6.70586  -0.485537  -0.742991   -0.0710394   -0.599433  -0.634763 
C  4.01416   1.30517   -0.168239    0.514018     0.352214   0.143385 
C  2.65072   1.3758    -0.288025   -0.417663    -0.0517055 -0.175048 
C -2.74155  -1.08861   -0.876589    0.130995    -0.536015  -0.28704  
C -4.10514  -0.954785  -0.871802   -0.398932     0.0913796  0.199922 
H -7.80907   0.261145   1.20616    -0.000684806  0.31456   -0.0485245
H -6.34819   0.389477   2.21747    -0.0277945   -0.146742  -0.806834 
H -6.86409  -1.14943    1.47874     0.0730529   -0.401932   0.436871 
H -6.71751  -0.0462835 -1.90338    -0.0846637   -0.497306  -0.531617 
H -7.87269   0.802358  -0.870171    1.11622     -0.0338342  0.051028 
H -6.26739   1.54788   -1.38611    -0.511671     0.0501088  0.0862347
H -4.33048   1.49089    1.44562     0.169092    -0.551486   0.0373036
H -1.91027   1.19015    1.41436     0.219357     0.166449   0.177761 
H -0.182492 -1.53147    0.148948    0.274046    -0.440869  -0.175129 
H  0.104267  1.41673   -0.461666   -0.103929     0.531427  -0.276526 
H  1.86762  -1.87065    0.0439474   0.000479513 -0.5365    -0.0808359
H  4.36937  -2.05862    0.142468   -0.14862      0.168423  -0.0291647
H  4.63354   2.19509   -0.195731   -0.119028    -0.0833461  0.0254354
H  2.16987   2.34189   -0.42975     0.146396    -0.252463   0.0373761
H -2.29659  -1.78578   -1.56023     0.155468    -0.255274  -0.208681 
H -4.71207  -1.57264   -1.51242    -0.0388357    0.058149  -0.162424 
36
Energy=-232.845564741 Properties=species:S:1:pos:R:3:forces:R:3
C -1.70802    5.47664  -1.37516   0.42263     0.463698    0.192697 
N -2.54028    4.38797  -1.783     0.18275     0.201281   -0.802662 
C -3.48322    4.56039  -2.85301  -0.809671   -0.0132777   0.20183  
C -2.29999    3.12147  -1.32486   0.733944   -0.96796     0.410675 
C -1.03438    2.5329   -1.48185  -0.0628663  -0.0928149  -0.671154 
C -0.798679   1.2388   -1.06982   0.529774    0.701575    0.0119836
C -1.75185    0.51613  -0.374145  0.269585   -0.161321   -0.572234 
C -1.50044   -0.810499  0.133642  0.0648301  -0.180316    0.236872 
C -0.304604  -1.35351   0.396269 -0.903103    1.78093     1.75796  
C -0.0835659 -2.50949   1.25939   0.279001   -1.83574    -1.56355  
C -0.0589768 -2.76161   2.63173  -0.161098    0.80652    -0.734409 
C  0.168142  -4.02517   3.12542   0.241678   -0.24717    -0.134023 
C  0.457373  -5.05138   2.2245   -0.0818869  -0.052928    0.455058 
N  0.772815  -6.35037   2.74727  -0.376599    0.138487    1.13341  
O  0.30568   -6.61926   3.84164  -0.0914166   0.105074   -0.0662316
O  1.504     -7.09028   2.14666   0.329024   -0.172825   -0.843059 
C  0.448186  -4.83618   0.860683  0.255069   -0.504823   -0.364828 
C  0.174865  -3.58152   0.381688 -0.0169434  -0.290532    0.105044 
C -2.99372    1.10695  -0.222585 -0.563884   -0.242322    0.149057 
C -3.28291    2.36432  -0.683788  0.108219    0.4056     -0.0591149
H -1.8884     6.35112  -1.99346   0.0666801  -0.0306154  -0.322247 
H -0.603164   5.30859  -1.33415  -0.786226   -0.24663    -0.182588 
H -2.03795    5.7712   -0.381531  0.197059    0.115313    0.508389 
H -3.19293    5.38996  -3.47339   0.298167    0.337979   -0.368827 
H -3.60349    3.67214  -3.52505   0.111973    0.543192    0.856681 
H -4.4443     4.8606   -2.39385  -0.163807   -0.370097   -0.461757 
H -0.303181   3.03487  -2.12399  -0.16442    -0.0713821   0.52883  
H  0.164009   0.803715 -1.25651   0.24073    -0.123871   -0.126837 
H -2.4028    -1.34827   0.348426 -0.222894   -0.374988    0.29619  
H  0.559732  -0.747062  0.253739  0.620493    0.241849   -0.292153 
H -0.196994  -1.92156   3.27463  -0.189312    0.248061    0.486739 
H  0.175522  -4.22899   4.19156   0.0017314   0.0598857  -0.23454  
H  0.662366  -5.66441   0.193968  0.00131229  0.0781253   0.0883268
H  0.154894  -3.4054   -0.692189  0.00815773 -0.072312    0.297196 
H -3.76585    0.552666  0.275386 -0.257437   -0.165856    0.201528 
H -4.25367    2.79623  -0.506122 -0.111244   -0.00978712 -0.118249 
36
Energy=-233.80798843 Properties=species:S:1:pos:R:3:forces:R:3
C  5.86847    0.165714 -3.26006  -0.280736    0.188974    0.145212  
N  5.51467   -0.751083 -2.21513   0.405868   -0.421398   -0.0124428 
C  6.36242   -1.88619  -1.95842  -0.286274   -0.46682    -0.200504  
C  4.2997    -0.670721 -1.62269  -1.30969    -0.34889     0.45767   
C  3.7917     0.550625 -1.15999   0.743209    0.404827   -0.247424  
C  2.5596     0.693961 -0.615827 -1.06313    -0.294274    0.694011  
C  1.74683   -0.433751 -0.371925 -0.188128    0.134394   -0.0500562 
C  0.455615  -0.400271  0.281746  0.349121   -0.558259   -0.51017   
C -0.188312   0.696645  0.6813    0.605707    1.30636     0.368634  
C -1.43192    0.783261  1.38093  -0.424927    0.217653   -0.0363652 
C -2.28388   -0.310197  1.58501  -0.27541     0.621482    0.454086  
C -3.46244   -0.143101  2.28491   0.283197   -0.396705   -0.0564256 
C -3.84195    1.10613   2.74756  -0.116286    0.556303    0.212001  
N -5.07864    1.30056   3.432    -0.863091   -0.308699   -0.00942528
O -5.91266    0.401523  3.43257   0.642372    0.0182579  -0.116798  
O -5.29252    2.37819   3.95469   0.295632    0.17386     0.0358449 
C -3.02714    2.22711   2.54295   0.319194   -0.311178   -0.293528  
C -1.83893    2.04394   1.86618   0.0985673   0.253318    0.116444  
C  2.23101   -1.66843  -0.824599  0.0124405   0.322049   -0.037429  
C  3.44972   -1.78334  -1.44787   0.131884   -0.228399   -0.270002  
H  5.8235    -0.353485 -4.23081   0.197939    0.218488    0.0923615 
H  6.85619    0.601132 -3.09091   0.0238087  -0.0824326  -0.135384  
H  5.11616    0.965204 -3.24522   0.325842   -0.144934   -0.239023  
H  5.85894   -2.61698  -1.31811  -0.0776312   0.230415   -0.0738423 
H  6.65191   -2.43378  -2.87452   0.0992928   0.429175    0.237429  
H  7.21855   -1.53361  -1.39349   0.536912   -0.0618024  -0.174376  
H  4.40535    1.43693  -1.17156   0.226976    0.0559354  -0.345039  
H  2.23245    1.68885  -0.327993  0.03011    -0.259826    0.0559896 
H -0.0249346 -1.36451   0.409248  0.119069    0.00664023 -0.0326836 
H  0.342319   1.66232   0.590282 -0.404709   -0.519699   -0.0645563 
H -2.03192   -1.28555   1.24301   0.198379   -0.389847   -0.198939  
H -4.04454   -1.01901   2.51394  -0.34347     0.0635097  -0.0194311 
H -3.33071    3.20664   2.89267  -0.00801258 -0.230413   -0.00463421
H -1.17269    2.8972    1.72185  -0.247266   -0.279977   -0.00459027
H  1.59197   -2.53169  -0.739683  0.0169419  -0.144741    0.0696103 
H  3.6908    -2.75317  -1.88001   0.226301    0.246657    0.193778  
36
Energy=-233.248589011 Properties=species:S:1:pos:R:3:forces:R:3
C  4.26882  -4.63012   0.846156  -0.231663  -0.934794     0.28384   
N  3.04563  -4.53404   0.102022   0.443555  -0.500059    -0.278746  
C  2.64351  -5.59075  -0.789504   0.242712   0.176784    -0.653637  
C  2.38784  -3.35054   0.0862264 -0.865378   1.44013     -0.499774  
C  2.12242  -2.64623   1.26831    0.345485  -0.964258     0.255787  
C  1.5223   -1.43233   1.30089   -1.06781    1.63337     -0.583247  
C  1.01251  -0.851534  0.119955   1.32662   -0.0526379   -0.509132  
C  0.422519  0.47038  -0.119482  -1.04166   -0.169684     1.03929   
C  0.956766  1.69135  -0.083091   1.42101   -0.611183     0.694221  
C  0.279689  2.95036  -0.0853505 -0.175311   0.695714    -0.482083  
C -1.08679   3.09534  -0.358938   0.374406   0.665509     0.305705  
C -1.66671   4.34801  -0.32299   -0.218223  -0.366425     0.135804  
C -0.904035  5.47597  -0.0686508  0.457049   0.381171     0.16707   
N -1.47972   6.78144  -0.0730345 -0.798038   0.579039    -0.414293  
O -2.66961   6.9099   -0.340464   0.435137  -0.492962     0.183378  
O -0.759819  7.73914   0.138544   0.241079  -0.184356     0.15472   
C  0.469424  5.37307   0.187086  -0.0937259 -0.487622    -0.128922  
C  1.03348   4.11405   0.175525   0.233517  -0.0305437    0.142021  
C  1.26383  -1.53532  -1.07715    0.0269796 -0.082495     0.422521  
C  1.94571  -2.72757  -1.1001     0.274064  -0.321042    -0.111656  
H  4.06188  -4.48474   1.91853    0.355875  -0.006629    -0.266757  
H  5.02976  -3.93023   0.492754  -0.0337389  0.0944097    0.0924261 
H  4.62244  -5.65689   0.684636   0.201126   0.298366     0.309594  
H  2.20614  -5.18159  -1.70538    0.0709924 -0.000164081  0.0582063 
H  3.48426  -6.23138  -1.11451   -0.393162   0.233178     0.434145  
H  1.85201  -6.15266  -0.305558  -0.0212198 -0.562966     0.0910855 
H  2.34469  -3.08546   2.22743    0.345476  -0.14963     -0.00391583
H  1.39993  -0.940041  2.26128   -0.117976   0.0603879   -0.232284  
H -0.650437  0.372539 -0.246523  -0.169426   0.175794    -0.216918  
H  2.04438   1.76792   0.100288  -0.535901  -0.0995446   -0.135143  
H -1.70742   2.25563  -0.562555  -0.1817    -0.439356    -0.100446  
H -2.73499   4.41548  -0.435806  -0.0933317  0.284238    -0.187956  
H  1.06843   6.25673   0.372212  -0.194812  -0.120936    -0.0154498 
H  2.09623   4.00589   0.402711  -0.347682   0.0309691   -0.132238  
H  0.972043 -1.06995  -2.00401   -0.0771782 -0.0316256   -0.117665  
H  2.20756  -3.12476  -2.07943   -0.137154  -0.140143     0.300451  
36
Energy=-232.359482612 Properties=species:S:1:pos:R:3:forces:R:3
C  7.09982   0.19349    0.165869   -0.131398  -0.0491247   0.134756 
N  5.98423   1.07998    0.00057627  0.499317   0.842884   -0.10684  
C  6.16136   2.509      0.0391223   0.642742  -0.00656859  0.508301 
C  4.72471   0.583181  -0.0196949  -1.60778   -0.300024    0.176248 
C  4.3879   -0.522272  -0.812394    0.947605   0.149795   -0.0499785
C  3.15965  -1.09327   -0.822309   -2.37344   -0.448411    0.172556 
C  2.09282  -0.514095  -0.102419   -0.896903   2.4246      0.711672 
C  0.608649 -0.658469  -0.0174554   0.434005  -3.16595    -1.12225  
C -0.482214  0.0987583 -0.136343    1.09536    3.06675    -0.634434 
C -1.9126   -0.119733  -0.22387    -0.144419  -2.05771     1.18702  
C -2.9076    0.41419   -1.05335     0.663157  -0.424367    0.52449  
C -4.20441  -0.050858  -0.959545    0.140631  -0.0914141  -0.227058 
C -4.5491   -1.00669   -0.0181557   0.156879  -0.0998411   0.697629 
N -5.90209  -1.4347     0.133154   -0.926912  -0.82614     0.283703 
O -6.35692  -1.63354    1.25451     0.770639   0.337328   -0.424047 
O -6.5462   -1.66356   -0.873318    0.165814   0.374814   -0.270408 
C -3.58631  -1.54751    0.843772   -0.0273942  0.432301   -0.0223589
C -2.28838  -1.09554    0.723242   -0.437469  -0.529494    0.0615228
C  2.40192   0.593223   0.698887    1.0146     0.113937   -0.086995 
C  3.67298   1.1106     0.759169    0.393042   0.119974    0.416269 
H  7.86322   0.693807   0.783008   -0.12699   -0.257762   -0.311863 
H  7.51391  -0.122443  -0.794597    0.267798   0.00760881  0.0312874
H  6.72505  -0.687791   0.702787    0.309898   0.0366619  -0.119604 
H  7.03804   2.75011    0.648094    0.0881557 -0.00944485  0.0130123
H  6.33959   2.97541   -0.947588   -0.353965  -0.309929    0.202233 
H  5.31052   2.93802    0.55722    -0.0853455  0.345294   -0.366336 
H  5.103    -0.935775  -1.50514     0.354801  -0.0555806   0.196618 
H  3.00367  -1.97708   -1.43405    -0.182512   0.176566    0.0128197
H  0.494082 -1.73593    0.0363902  -0.934613  -0.494155   -0.220751 
H -0.345188  1.19585   -0.135861    0.527417  -0.19473    -0.427053 
H -2.68606   1.15216   -1.78689     0.280468   0.371995   -0.338506 
H -4.92327   0.303677  -1.67791    -0.27131    0.0697629   0.13029  
H -3.85879  -2.28491    1.58938    -0.0588752  0.120743   -0.15872  
H -1.51464  -1.52502    1.36325    -0.329005   0.179941   -0.230304 
H  1.63097   0.99741    1.33376     0.0237567  0.179674   -0.0214951
H  3.85236   1.88736    1.50073     0.112243  -0.0299808  -0.321424 
36
Energy=-233.419878798 Properties=species:S:1:pos:R:3:forces:R:3
C  1.22966     5.64404  -0.690298  0.819831    0.534908   -0.554804 
N  1.40658     4.63261  -1.69271   0.544054   -0.418835   -0.341269 
C  1.48647     4.94531  -3.09656  -0.121781    0.656652   -0.0280933
C  1.27114     3.33348  -1.33563  -0.454899   -1.61057     0.232801 
C  1.92738     2.81212  -0.212521  0.328951    0.779531    0.107284 
C  1.77765     1.53748   0.220627 -0.194301   -1.34837    -0.086826 
C  1.02277     0.608954 -0.527565 -0.00702415  0.118242    0.126056 
C  0.861394   -0.790674 -0.194698 -0.434798    0.134128   -0.133988 
C  1.28625    -1.3813    0.922514  0.599293    1.0591      0.77694  
C  1.15547    -2.74833   1.32918   0.256114   -0.965788    0.105328 
C -0.00938396 -3.51823   1.21298   0.829508   -0.110239   -0.0455985
C  0.0124464  -4.8555    1.55653  -0.123851    0.0397679  -0.0322952
C  1.16138    -5.43889   2.06471   0.257177    0.237761    0.153604 
N  1.17086    -6.80693   2.46999  -0.10051    -1.21072     0.759774 
O  0.387782   -7.19349   3.33092   0.0852032   0.722935   -0.658835 
O  2.00622    -7.54404   1.98104   0.126357    0.350038   -0.189912 
C  2.33898    -4.69553   2.21656  -0.38519     0.0955973  -0.139755 
C  2.31375    -3.36715   1.8448    0.131879    0.128411    0.0700805
C  0.355724    1.10389  -1.65623   0.193191   -0.020511    0.347926 
C  0.454364    2.4204   -2.0357   -0.218541    0.342986   -0.158226 
H  1.88334     5.43315   0.171204 -0.402163    0.204682   -0.214121 
H  0.18703     5.74394  -0.379306 -0.00757075 -0.0670433   0.0863016
H  1.55357     6.57873  -1.16655  -0.101906    0.0303755   0.408589 
H  2.26819     5.69132  -3.26957   0.156047    0.0345759   0.129304 
H  1.73173     4.09058  -3.75397  -0.399493    0.27822     0.716008 
H  0.551287    5.42475  -3.36487  -0.35915    -0.0346916  -0.702125 
H  2.6396      3.41164   0.331128 -0.124886    0.36422     0.07096  
H  2.2904      1.23497   1.12906  -0.0524971  -0.0612164  -0.250155 
H  0.316004   -1.38091  -0.923479 -0.00971756  0.0247587   0.014027 
H  1.88533    -0.773751  1.62563  -0.288389   -0.336148   -0.387563 
H -0.913615   -3.10824   0.830834 -0.34668     0.361514   -0.221713 
H -0.867209   -5.44378   1.35998  -0.0859191  -0.192058    0.246911 
H  3.23355    -5.14843   2.6271   -0.170807    0.00976896 -0.1171   
H  3.22826    -2.77554   1.92497  -0.334821   -0.185025    0.0135299
H -0.304825    0.442527 -2.19201  -0.00381709 -0.060168   -0.158314 
H -0.194854    2.74786  -2.84608   0.401105    0.113209    0.0552665
36
Energy=-232.899102334 Properties=species:S:1:pos:R:3:forces:R:3
C -2.13144   -0.684539  -4.53338   0.158229  -0.214884  -1.00873   
N -0.697206  -0.688013  -4.48923   0.598293   0.581914   0.11346   
C  0.108739  -1.22638   -5.55489  -0.581653  -0.175057  -0.438616  
C -0.0821963 -0.361035  -3.328     1.02669    0.155036   1.52371   
C -0.451189   0.779099  -2.60152  -0.451968   0.0359468 -0.946454  
C  0.0906166  1.11656   -1.40682   1.43249    0.124611   1.68419   
C  1.16951    0.379186  -0.873818 -0.816909  -1.50754   -0.00627227
C  1.87828    0.436841   0.417359  0.202579   1.76914    0.115529  
C  1.61142   -0.0547382  1.62758  -1.44702   -0.733101  -1.05082   
C  2.26505    0.227462   2.86854   0.49346    0.0715363  0.926276  
C  3.62514    0.539692   2.99431  -0.769871   0.133276   0.4392    
C  4.14553    0.862482   4.23196   0.0827122  0.260637   0.0637631 
C  3.35021    0.833264   5.36566  -0.80147   -0.313723  -0.130286  
N  3.87126    1.10258    6.66653   1.29725    0.926034   1.23548   
O  4.04519    2.27013    6.99884  -0.39547   -0.584561  -0.590631  
O  4.19036    0.173849   7.38477  -0.457946  -0.106244  -0.500047  
C  1.9912     0.503727   5.28275   0.427126  -0.109262  -0.304026  
C  1.47534    0.209364   4.0375   -0.227801  -0.0557759 -0.241273  
C  1.55922   -0.766375  -1.58064  -0.385405   0.310853  -0.0834375 
C  0.943837  -1.13892   -2.75086  -0.192131  -0.303835  -0.487348  
H -2.46518    0.0869554 -5.24568  -0.283732  -0.147907   0.202722  
H -2.58526   -0.536861  -3.55053   0.309564   0.0572038 -0.232414  
H -2.41632   -1.67354   -4.91562  -0.404897   0.106951   0.00458422
H -0.25254   -0.855206  -6.51886  -0.112      0.163079  -0.00521397
H  1.18168   -0.962293  -5.51073  -0.719192  -0.180159   0.459238  
H -0.0583519 -2.29801   -5.5657    0.48753   -0.578012  -0.225371  
H -1.16334    1.47897   -3.00804  -0.332744  -0.202184  -0.169886  
H -0.29162    1.99409   -0.89349   0.207163  -0.131129   0.0623005 
H  2.71844    1.11329    0.301204  0.36057    0.0698955  0.336338  
H  0.719331  -0.699485   1.73187   0.366672   0.384391  -0.102692  
H  4.2713     0.569909   2.14972   0.186485  -0.0520018 -0.481462  
H  5.16746    1.19682    4.28064   0.175587  -0.128628   0.231749  
H  1.37251    0.467328   6.17147   0.125541   0.0422539 -0.147095  
H  0.411718  -0.0201165  3.94372   0.372829   0.0423084  0.0259899 
H  2.31444   -1.40232   -1.14935   0.125232  -0.0629559 -0.0423681 
H  1.22153   -2.1067    -3.16525  -0.0557977  0.35189   -0.230089  
36
Energy=-232.179470868 Properties=species:S:1:pos:R:3:forces:R:3
C  6.45488   -0.797253   2.49856    0.743306   0.505071    -0.0393921 
N  5.74172    0.248898   1.82328   -0.0216167  0.156794     0.380482  
C  6.20438    1.61114    1.88122   -0.287842   0.199531     0.459222  
C  4.52282   -0.0283921  1.30273   -1.63513    0.167258    -0.452508  
C  4.30764   -1.16441    0.510892   0.915488   0.0201241    0.299014  
C  3.09671   -1.5178     0.0174346 -2.33524   -0.000169797 -0.85021   
C  1.97949   -0.671322   0.18207   -0.852368   2.73813      0.534636  
C  0.574318  -0.546967  -0.318796   0.429059  -3.33038     -1.03602   
C -0.291182   0.389271  -0.708513   2.35106    1.76012      0.336477  
C -1.58522    0.351791  -1.34676   -1.52963   -1.29355      0.466267  
C -1.93928    0.549866  -2.68786    0.210391  -0.288894     1.03408   
C -3.24245    0.340538  -3.0937    -0.0853181 -0.0597255    0.015537  
C -4.22145   -0.0155149 -2.18077    0.381814   0.259503     0.545219  
N -5.5795    -0.171354  -2.59011   -1.84926   -0.0324916   -0.212063  
O -6.33426    0.795177  -2.59048    1.08374   -0.349376     0.0673627 
O -5.96574   -1.2906    -2.86999    0.459439   0.0411682    0.0106417 
C -3.91009   -0.200632  -0.827565  -0.0352155  0.280294    -0.437922  
C -2.59971   -0.0153855 -0.437676  -0.0590872 -0.158351    -0.00328947
C  2.16691    0.47238    0.969854   1.12745   -0.0729655    0.439199  
C  3.38437    0.773566   1.53022    0.184599   0.168796     0.499828  
H  7.3075    -1.1109     1.87517   -0.0461729 -0.252181     0.309612  
H  5.81827   -1.64794    2.75319    0.0669263  0.217324    -0.220882  
H  6.8341    -0.342914   3.42331    0.159728  -0.385349     0.0287535 
H  5.36219    2.30986    1.87491    0.0244961 -0.157882     0.0100443 
H  6.78035    1.83825    2.79751   -0.031853  -0.310971    -0.500905  
H  6.76494    1.81066    0.974369   0.550817   0.207224    -0.0212649 
H  5.1357    -1.78668    0.212013   0.23449   -0.0869472    0.331244  
H  3.01674   -2.44179   -0.547829  -0.12977    0.186007    -0.0669593 
H  0.313898  -1.59077   -0.458773  -0.961935  -0.276098    -0.62239   
H -0.0277034  1.44407   -0.507618   0.278248  -0.261554    -0.23545   
H -1.2191     0.826925  -3.42021    0.493619   0.0997516   -0.247171  
H -3.46159    0.400622  -4.14578   -0.220485   0.162107    -0.0670927 
H -4.6786    -0.465494  -0.111208   0.095931   0.012982    -0.157974  
H -2.32707   -0.184276   0.606303  -0.0975804  0.0717182   -0.381721  
H  1.3104     1.08657    1.19336    0.121573   0.144989     0.0248361 
H  3.41031    1.60788    2.22927    0.266328  -0.0820059   -0.239237  
36
Energy=-232.39757922 Properties=species:S:1:pos:R:3:forces:R:3
C  6.28488   2.60688   1.52503    -0.333063   0.454942   -0.337504   
N  5.07858   2.12101   2.13058     0.0654482 -0.259864    1.11685    
C  4.99409   1.94659   3.5577      0.192238   0.0586162   0.256301   
C  4.09837   1.59765   1.35672    -1.17759   -0.935217   -0.837247   
C  3.62793   2.26885   0.220047    0.742081   0.457375    0.406976   
C  2.69342   1.76144  -0.618978   -1.8612    -1.24343    -0.932129   
C  2.04119   0.546842 -0.317055   -0.702486  -1.09714     2.18824    
C  0.847334 -0.202872 -0.804333    0.217952   1.49827    -2.71956    
C -0.328343 -0.616281 -0.33064     1.19091    1.43147     2.09588    
C -1.50802  -1.13908  -0.970816   -0.281843  -1.45579    -1.2481     
C -2.59003  -0.444507 -1.52756     0.715333  -0.643841    0.195914   
C -3.57002  -1.13347  -2.21438     0.0168381  0.0620642  -0.217318   
C -3.52604  -2.51397  -2.31894     0.423689  -0.553521    0.233021   
N -4.55133  -3.25402  -2.97999    -1.27222    0.0822315  -0.846284   
O -5.05084  -2.7898   -3.99923     0.540237   0.133375    0.522006   
O -4.94267  -4.2953   -2.48722     0.567635   0.0842603   0.195852   
C -2.47194  -3.24485  -1.75586    -0.224877   0.369717    0.27943    
C -1.48397  -2.5442   -1.09523     0.0502732 -0.149965   -0.0589217  
C  2.49214  -0.145414  0.814847    0.696391   0.562935    0.21164    
C  3.49819   0.34613   1.61057     0.574386  -0.155508    0.201889   
H  6.68175   1.8574    0.821659    0.0958847  0.228753    0.194132   
H  7.02846   2.8716    2.28053    -0.153135  -0.135162   -0.188616   
H  6.00292   3.5093    0.966885    0.52556    0.0266002  -0.0939156  
H  4.48865   2.79899   4.02189    -0.174882   0.184128   -0.0346262  
H  4.43507   1.04907   3.88154     0.546759   0.341454   -0.30705    
H  6.0121    1.96303   3.93161     0.0706334 -0.404583    0.394386   
H  3.96493   3.2684   -0.00256313  0.379015   0.0044908  -0.000423266
H  2.42406   2.33359  -1.50202    -0.181198  -0.128239    0.128159   
H  1.03048  -0.26044  -1.87208    -0.760241  -0.269887   -0.637957   
H -0.472645 -0.597879  0.765365    0.128401   0.2975     -0.274908   
H -2.66394   0.615023 -1.46677     0.131148   0.52815     0.107802   
H -4.3322   -0.563802 -2.71745    -0.290784  -0.129631    0.0224577  
H -2.44496  -4.32575  -1.8257     -0.0650381  0.187597   -0.0613119  
H -0.636241 -3.08963  -0.674987   -0.288253   0.211169   -0.144751   
H  2.0808   -1.12053   1.01669    -0.0503179 -0.00430924  0.180506   
H  3.87252  -0.312939  2.39219    -0.0536828  0.361       0.00918651 
36
Energy=-233.201749981 Properties=species:S:1:pos:R:3:forces:R:3
C  4.83211   -0.375611   4.3996    -0.509069  -0.0436995   0.827232  
N  3.97655   -1.35666    3.79586    0.172659   0.0390505   0.649741  
C  3.99443   -2.72256    4.25142    0.7228    -0.294306   -0.354731  
C  3.31156   -1.03494    2.66101   -0.550893  -0.110454   -1.56964   
C  2.57417    0.152255   2.55776    0.276063   0.11783     0.859115  
C  1.94207    0.548065   1.42704   -0.828974  -0.155458   -1.19731   
C  1.89417   -0.297203   0.297868  -0.121854   0.0430919   0.25403   
C  1.10767   -0.0624943 -0.898005   0.515417   0.501671   -0.728415  
C  0.0766501  0.774289  -1.01761   -2.10121    0.681201    2.51764   
C -0.886939   1.13976   -2.03917    1.41567   -0.879641   -1.88283   
C -2.28795    1.12942   -2.05362    0.792592   0.346895   -0.0682208 
C -2.9663     1.4217    -3.22032   -0.0385326  0.238566    0.350279  
C -2.27924    1.67709   -4.39564    0.571979  -0.185189   -0.544041  
N -2.96927    1.90147   -5.62461   -0.135397   0.724543   -0.731604  
O -2.33482    1.95251   -6.6728     0.048891  -0.272794    0.700155  
O -4.16618    2.1161    -5.58479   -0.179738  -0.231366    0.297629  
C -0.878712   1.67401   -4.42543   -0.045708  -0.133895    0.343411  
C -0.210704   1.40753   -3.24807   -0.0291584  0.291275   -0.649265  
C  2.62321   -1.49155    0.374198   0.0225578  0.47682    -0.041996  
C  3.32576   -1.8397     1.50209    0.34387   -0.162761    0.160431  
H  4.4486     0.636674   4.19428    0.376138  -0.447568    0.0558671 
H  5.86956   -0.478316   4.07258    0.0667683  0.104985   -0.0851438 
H  4.77481   -0.569304   5.47876    0.285854   0.375086   -0.014492  
H  4.46829   -3.36659    3.50428    0.174438  -0.173221   -0.0116522 
H  4.57023   -2.86573    5.18462   -0.535931   0.366749   -0.382439  
H  2.96922   -3.06653    4.33533   -0.164899  -0.101182    0.371603  
H  2.43457    0.785183   3.41924    0.331701   0.071793    0.217546  
H  1.43333    1.50768    1.42624   -0.0193166 -0.227815   -0.126147  
H  1.48791   -0.554391  -1.78705   -0.169805  -0.225911   -0.00843738
H -0.327535   1.22276   -0.0913856  0.562294  -0.2919      0.176769  
H -2.85378    0.934589  -1.17406   -0.148151  -0.164926    0.53304   
H -4.03835    1.50662   -3.17568   -0.139831  -0.162349   -0.26517   
H -0.341617   1.86002   -5.34785   -0.199669   0.00165709  0.104582  
H  0.881158   1.43022   -3.23985   -0.422385  -0.0537724  -0.012608  
H  2.68491   -2.11123   -0.50499   -0.064032  -0.169951   -0.0375232 
H  3.96514   -2.71807    1.43079   -0.275146   0.106946    0.292593  
36
Energy=-232.840677886 Properties=species:S:1:pos:R:3:forces:R:3
C  4.50929  -3.60098   3.20208   -0.016325   0.628943    0.444672 
N  3.11516  -3.39764   2.93146   -0.707852  -0.774556   -0.0806059
C  2.12458  -4.32172   3.42055    0.0818366 -0.244823    0.257537 
C  2.7382   -2.47561   2.0142    -0.652469   0.977235   -1.37871  
C  3.24624  -1.16981   2.03928    0.511302  -0.643805    0.780154 
C  2.94763  -0.229593  1.11108   -1.16936    1.08891    -1.45078  
C  1.98892  -0.489499  0.108515  -0.869735  -0.48339     1.05809  
C  1.27838   0.410324 -0.815688   1.49333    0.958639   -0.649012 
C  0.331582  1.33012  -0.628454  -0.637779  -1.47926     1.5464   
C -0.277734  2.21331  -1.5779     0.198614   1.00706    -0.842017 
C -0.394935  1.93971  -2.94704   -0.221603   0.604408    0.583374 
C -0.927435  2.89004  -3.79562   -0.120672  -0.0335789  -0.140083 
C -1.30313   4.13546  -3.31977    0.193757   0.258786    0.723559 
N -1.79036   5.16193  -4.18324   -1.17705    0.556866   -1.29856  
O -2.95695   5.52247  -4.06948    0.728428  -0.327789    0.515687 
O -1.06291   5.59917  -5.05495    0.270764  -0.342233    0.389263 
C -1.17977   4.45367  -1.96112    0.0647046 -0.418725   -0.244959 
C -0.671882  3.48733  -1.11752   -0.160322  -0.230076    0.339134 
C  1.46433  -1.78807   0.0606458  0.472257   0.184585    0.10877  
C  1.8397   -2.75388   0.962438   0.328556  -0.470491    0.0354993
H  5.10818  -3.35925   2.30942   -0.149828  -0.189239    0.315735 
H  4.70407  -4.62036   3.54368   -0.0264535  0.138542   -0.164553 
H  4.76343  -2.89797   4.00619    0.568443  -0.199029    0.0653675
H  1.75953  -4.00894   4.40362   -0.0404859  0.184904    0.168604 
H  1.22768  -4.42187   2.78146    0.741948  -0.00990599  0.158163 
H  2.63406  -5.26627   3.57766   -0.299049  -0.497419   -0.157254 
H  3.86947  -0.841812  2.85551    0.317831  -0.292813    0.0653409
H  3.42616   0.742612  1.18529   -0.264083  -0.0380882  -0.0966742
H  1.79963   0.382358 -1.76672   -0.21246    0.187365   -0.467439 
H -0.222432  1.30576   0.328031   0.631881   0.250998   -0.186918 
H -0.114748  0.997534 -3.35394    0.159821  -0.496911   -0.0345428
H -1.0996    2.61399  -4.82161    0.0843487  0.216333   -0.215189 
H -1.46063   5.43264  -1.59145    0.0119675 -0.175774   -0.10115  
H -0.595408  3.7015   -0.0493313  0.053354  -0.0696517  -0.37053  
H  0.803934 -2.04428  -0.75116   -0.211878  -0.0291181   0.0195155
H  1.48247  -3.76533   0.775936   0.0242582  0.203099    0.304114 
36
Energy=-232.338127664 Properties=species:S:1:pos:R:3:forces:R:3
C -4.38118   -1.41417    0.898666   0.278886  -0.0729075 -0.146405  
N -3.47704   -0.436427   1.43169   -0.250783   0.372251   0.469834  
C -4.00311    0.73288    2.08678    0.138213   0.291019  -0.196158  
C -2.15731   -0.498067   1.13488    1.41476    0.311481  -0.538232  
C -1.4377    -1.6951     1.24944   -0.752194  -0.173561   0.312933  
C -0.133109  -1.82296    0.908206   2.37051    0.344581  -0.322587  
C  0.621319  -0.695162   0.51998    0.1811     2.79203   -1.41356   
C  2.01405   -0.344193   0.0946533  0.486485  -3.53621    1.35571   
C  2.67369    0.587595  -0.593936  -1.89377    2.64898   -2.01865   
C  4.01658    0.822323  -1.0988     0.716846  -2.32072    1.48744   
C  4.54849    1.66988   -2.07954   -0.34629   -0.424776   0.777565  
C  5.8975     1.62387   -2.37081   -0.0303193  0.293224   0.226626  
C  6.72881    0.712608  -1.74061    0.0556134 -0.526702   0.435514  
N  8.11589    0.609142  -2.05881    1.04975    0.622781  -0.766223  
O  8.76536    1.63878   -2.20671   -0.657431  -0.189962   0.162729  
O  8.60479   -0.491477  -2.23155   -0.442101  -0.136854   0.379911  
C  6.22903   -0.166287  -0.770999  -0.333326   0.0246867 -0.243584  
C  4.88502   -0.0933383 -0.468084   1.01219   -0.132423   0.140628  
C -0.0738262  0.515435   0.397469  -1.30311   -0.208804   0.203677  
C -1.41675    0.609616   0.670587  -0.506657   0.367182  -0.0436769 
H -5.03997   -0.933361   0.157872  -0.0545938 -0.238583   0.201174  
H -4.96168   -1.89492    1.68967   -0.14786    0.0564143 -0.073555  
H -3.76571   -2.17069    0.394419  -0.391899   0.12209    0.0519866 
H -3.22275    1.25865    2.64546    0.118174  -0.22802   -0.173331  
H -4.43166    1.47727    1.39027   -0.20228   -0.353001   0.188264  
H -4.71958    0.389707   2.82525   -0.46311    0.146795  -0.0467204 
H -1.89819   -2.57026    1.6787    -0.344195  -0.0767248 -0.153517  
H  0.32976   -2.80238    0.986682   0.109212   0.168784  -0.00263356
H  2.56977   -1.17656    0.513319   0.946086  -0.185617  -0.175849  
H  2.0798     1.39763   -1.05602   -0.427572  -0.251864   0.279577  
H  3.94423    2.38148   -2.5897    -0.453993   0.310831  -0.216068  
H  6.29403    2.35585   -3.05306    0.195533  -0.122705  -0.201547  
H  6.87661   -0.888449  -0.28825   -0.013032   0.164405  -0.122324  
H  4.47877   -0.747121   0.306687   0.291585   0.28639   -0.367192  
H  0.453044   1.37192    0.0106488 -0.229662   0.0705943  0.179714  
H -1.90232    1.55334    0.427579  -0.120756  -0.215098   0.368529  
36
Energy=-233.999808594 Properties=species:S:1:pos:R:3:forces:R:3
C  6.71485    0.996489  0.880252   -0.181059    0.127797  -0.581907  
N  6.07192   -0.269959  0.615609    0.304416   -0.118593  -0.103523  
C  6.91597   -1.37636   0.201819    0.486031    0.4042     0.518352  
C  4.72135   -0.327185  0.404681   -0.408575    0.0370322  0.0479038 
C  3.97674    0.811627  0.0372404  -0.195128   -0.511619  -0.208318  
C  2.60867    0.753032 -0.131086    0.797654    0.32163    0.0346651 
C  1.88099   -0.402799  0.129423   -0.0137806   0.191767  -0.178977  
C  0.451582  -0.454111  0.0376995  -0.522852   -0.374603   0.301342  
C -0.398117   0.517488 -0.367494   -0.131565   -0.810392   0.307495  
C -1.84914    0.466997 -0.409332    0.921402    0.0460754  0.0341056 
C -2.59534   -0.619042  0.0508734  -0.454805   -0.150451   0.0666094 
C -3.97945   -0.570312  0.00187368  0.476743   -0.534069  -0.153098  
C -4.61269    0.528823 -0.551899    0.0106091   0.357686  -0.211635  
N -6.02954    0.600485 -0.679417   -0.109783    0.429029  -0.040537  
O -6.68037   -0.328923 -0.255762   -0.269722   -0.32963    0.0939633 
O -6.51407    1.60211  -1.19116     0.171998   -0.402367   0.148575  
C -3.86803    1.60053  -1.04278    -0.0544213  -0.0441537 -0.0117232 
C -2.50473    1.58245  -0.960449   -0.0352539  -0.413169   0.167014  
C  2.61869   -1.53611   0.471242    0.503542   -0.251514   0.325045  
C  3.99702   -1.51876   0.595369   -0.355862    0.157704  -0.181441  
H  7.51779    0.898916  1.59769     0.0969847  -0.279921   0.332565  
H  5.96779    1.69193   1.26444     0.197463   -0.0622423  0.0853447 
H  7.17098    1.43481  -0.0234009  -0.16286    -0.0470499 -0.00593836
H  7.21757   -2.0148    1.04428    -0.00989711  0.198525   0.014938  
H  6.41792   -1.99984  -0.511279   -0.428799   -0.285529  -0.421663  
H  7.82691   -0.991501 -0.279004   -0.187281   -0.0024836  0.175442  
H  4.49013    1.70714  -0.249701    0.0907828   0.27083    0.0883562 
H  2.13109    1.64585  -0.478239   -0.277441    0.219633  -0.0375303 
H  0.0686984 -1.40666   0.400357   -0.20772     0.140921  -0.182838  
H  0.0215868  1.43254  -0.701836    0.240894    0.6419    -0.268404  
H -2.12472   -1.52371   0.435102   -0.0535922   0.432074  -0.100694  
H -4.53567   -1.44313   0.298441   -0.255623    0.0818094  0.155072  
H -4.40179    2.4038   -1.50699    -0.0980621   0.334732  -0.0776137 
H -1.92101    2.39779  -1.34006     0.0953162   0.195227  -0.0700751 
H  2.11287   -2.46117   0.70583    -0.116353   -0.0333584 -0.120715  
H  4.49298   -2.44311   0.843668    0.136599    0.0625714  0.059843  
36
Energy=-233.064674903 Properties=species:S:1:pos:R:3:forces:R:3
C  4.93836   3.20168    3.16845   -0.186059   0.174754    0.621006 
N  3.59623   3.37676    2.66313    0.148202   0.852344    0.0522857
C  2.81869   4.48861    3.17988    0.580698   0.48236    -0.514651 
C  2.96423   2.3432     2.0274    -0.147149  -0.4377     -0.320984 
C  3.38282   1.00647    2.18322   -0.625726   0.264243   -0.0514504
C  2.76629  -0.0241615  1.5042     0.291795   0.213553    0.19594  
C  1.75916   0.202852   0.572812  -0.0611452  0.871643   -0.628072 
C  1.22031  -0.827376  -0.270381  -0.837253  -1.39637    -0.283246 
C  0.213768 -0.743637  -1.1704    -0.271557   0.546998    1.23936  
C -0.599955 -1.70679   -1.92648    1.50912   -1.06043     0.0666241
C -1.87357  -2.20159   -1.6416     0.330123   0.424361    0.112647 
C -2.40385  -3.21902   -2.41889    0.0688223 -0.102201    0.129749 
C -1.64884  -3.77578   -3.4366     0.396583   0.639944    0.244302 
N -2.11979  -4.85965   -4.23184   -1.09585   -0.569475   -0.809558 
O -1.81921  -5.98045   -3.88497    0.156902   0.0346044   0.0214767
O -2.82138  -4.60571   -5.20302    0.551749   0.0339428   0.689335 
C -0.36325  -3.30548   -3.70137   -0.447089  -0.405262   -0.279748 
C  0.153244 -2.27405   -2.96987   -0.580062  -0.0781865   0.263361 
C  1.32873   1.5223     0.434179   0.240664   0.771879    0.136156 
C  1.89358   2.56883    1.14214   -0.112008  -0.428993    0.0320388
H  5.64655   3.00025    2.37671    0.034688  -0.239714   -0.385745 
H  4.94047   2.37228    3.87655    0.363907  -0.00726639  0.241785 
H  5.31112   4.10356    3.68269   -0.420402  -0.308034   -0.176814 
H  2.25741   5.00939    2.39116    0.261426  -0.12517     0.0909701
H  2.11282   4.16644    3.91693   -0.562128  -0.336678    0.563119 
H  3.48676   5.21682    3.66207   -0.161513  -0.2168     -0.280968 
H  4.10004   0.763597   2.94114    0.308707  -0.082255   -0.0220289
H  3.10039  -1.01491    1.73339    0.0482267 -0.458204   -0.125784 
H  1.65212  -1.79319   -0.0130521 -0.240766  -0.177689   -0.285424 
H -0.1823    0.217821  -1.38011   -0.223544   1.11309     0.0932833
H -2.46751  -1.82643   -0.808513   0.330394   0.0151438  -0.235428 
H -3.35848  -3.63313   -2.14262   -0.164388  -0.0138205  -0.186681 
H  0.198994 -3.80229   -4.46471    0.275237  -0.0349342  -0.299511 
H  1.14289  -1.90788   -3.15994    0.185921   0.0421752  -0.0352797
H  0.563543  1.76944   -0.286954  -0.0456413 -0.0489694   0.0857198
H  1.48905   3.55656    0.99127    0.0991131  0.0471157   0.0422165
36
Energy=-233.579741063 Properties=species:S:1:pos:R:3:forces:R:3
C  5.49623   -3.19967    2.30548   -0.429963  -0.431769   -0.300954  
N  4.32132   -2.51302    2.79065    0.167687  -0.474486    0.247197  
C  3.86832   -2.84613    4.12927   -0.275338   0.94037    -0.0124876 
C  3.47632   -1.8887     1.91428   -0.259951   0.274344   -0.37645   
C  3.46151   -2.20574    0.541108  -0.583244   0.143981    0.38734   
C  2.63632   -1.54035   -0.341901   0.445116  -0.124416    0.0977896 
C  1.83851   -0.472553   0.0538535  0.112452   0.564104    0.884575  
C  1.09326    0.349847  -0.857483  -1.01868   -0.119883   -1.134     
C -0.0092989  1.09069   -0.601194   0.573447  -1.16242    -0.254168  
C -0.949573   1.75134   -1.50005    0.865489   0.369606   -0.383472  
C -1.61765    1.13346   -2.55835    0.0839633  0.0173112  -0.0217173 
C -2.4132     1.8911    -3.40311    0.374969  -0.267997   -0.2034    
C -2.49798    3.26138   -3.22736    0.10128    0.00869201  0.273633  
N -3.26418    4.09043   -4.09606   -0.0626904 -0.201965   -0.946499  
O -3.73406    5.10969   -3.64088   -0.0357214  0.16804     0.129305  
O -3.38279    3.74056   -5.26372   -0.0150929 -0.0173146   0.549058  
C -1.8047     3.88524   -2.19092   -0.326197   0.0539104  -0.130052  
C -1.05196    3.14309   -1.32589   -0.233636  -0.494385   -0.147021  
C  1.83525   -0.172404   1.41596    0.34437   -0.161009    0.67071   
C  2.61325   -0.858495   2.3322    -0.200103  -0.0866513  -0.303966  
H  6.35154   -3.03745    2.94663    0.154447   0.318209    0.288277  
H  5.72135   -2.83708    1.3019     0.156635  -0.0185959   0.207831  
H  5.35716   -4.29304    2.26099   -0.109923   0.0996767  -0.099702  
H  2.79593   -3.08474    4.16634    0.194886   0.132648   -0.202368  
H  4.39785   -3.68438    4.53205    0.417648  -0.492042   -0.00186033
H  4.05183   -1.99131    4.79615   -0.0933689 -0.10288     0.05092   
H  3.99627   -3.06637    0.192978   0.20668   -0.105311   -0.147437  
H  2.63685   -1.89076   -1.35331   -0.0872173  0.080079   -0.454985  
H  1.44896    0.224076  -1.87882   -0.318042   0.201302   -0.0950109 
H -0.323906   1.17478    0.40836   -0.116794   0.1093      0.904292  
H -1.52154    0.0668411 -2.75991    0.0570504  0.332123    0.277056  
H -2.86616    1.40912   -4.25261   -0.291384   0.101499   -0.0425086 
H -1.86207    4.95218   -2.12779   -0.0276064  0.345702    0.143987  
H -0.509374   3.61209   -0.528875   0.131805   0.105745    0.144895  
H  1.2526     0.658335   1.78611   -0.051852  -0.0271484  -0.0568974 
H  2.53724   -0.576748   3.36993    0.148874  -0.0783715   0.058089  
36
Energy=-233.2227886 Properties=species:S:1:pos:R:3:forces:R:3
C  2.45348   -0.208915  -5.70096  -0.0835549  0.643855   -0.263908 
N  1.23401   -0.295844  -4.93113  -0.07612    0.102516   -1.04673  
C -0.0130322 -0.0605156 -5.63643   0.117796   0.516289    0.177774 
C  1.27953   -0.235518  -3.56508   0.0971568 -0.0607284   0.611859 
C  2.38822    0.30167   -2.88054  -0.780669  -0.0395929   0.146835 
C  2.44332    0.318661  -1.50212   0.0590339 -0.122988   -0.264594 
C  1.45437   -0.261998  -0.715896 -0.595696   0.168841   -1.302    
C  1.51594   -0.38937    0.71208   0.158928   0.498811    2.23432  
C  0.877233   0.379101   1.62405  -0.0912277 -1.74856    -1.15085  
C  0.850811   0.281595   3.08289   0.993403   0.0503741  -0.0114093
C  0.424732  -0.793689   3.86411   0.105632   0.0207705  -0.214967 
C  0.619297  -0.764465   5.23591  -0.431922  -0.0379513  -0.135471 
C  1.18385    0.351019   5.82982  -0.0153315  0.282315   -0.273388 
N  1.35078    0.450555   7.24089   0.0927338  0.452963    0.513259 
O  1.54246   -0.572      7.86097  -0.0976024 -0.251842    0.0947929
O  1.31035    1.56456    7.74809   0.0240018 -0.512089   -0.374537 
C  1.57969    1.44032    5.05474  -0.176084  -0.00390567  0.354814 
C  1.43247    1.40499    3.69725  -0.412207  -0.425451    0.115455 
C  0.346338  -0.773781  -1.39102  -0.1038    -0.0970806  -0.347937 
C  0.240707  -0.756069  -2.77088   0.26691    0.21293     0.0920728
H  2.91421   -1.17725   -5.83884   0.15716   -0.43842     0.167027 
H  3.14829    0.452735  -5.18251   0.186429  -0.0822901  -0.421639 
H  2.2804     0.188611  -6.71525  -0.108435   0.00479349  0.480256 
H  0.127433   0.123754  -6.71097   0.230491  -0.0731914   0.455417 
H -0.676077  -0.894737  -5.53773  -0.455146  -0.658064    0.0261466
H -0.519524   0.813841  -5.20274   0.0148743 -0.0329694  -0.112023 
H  3.14184    0.8292    -3.42973   0.297528  -0.016641    0.0615758
H  3.28854    0.807471  -1.0635    0.263936   0.0637314   0.38041  
H  2.23875   -1.13876    1.03056  -0.102451   0.0536488   0.301145 
H  0.19038    1.1034     1.26506  -0.379121   0.741674   -0.448164 
H -0.0787637 -1.65878    3.43325   0.268783   0.334414   -0.0610891
H  0.224101  -1.5716     5.82877   0.18158   -0.0793275   0.212816 
H  1.96394    2.2988     5.56561   0.232438   0.284059    0.0963484
H  1.72733    2.23889    3.09123   0.121213   0.142385   -0.123161 
H -0.447894  -1.25636   -0.840628 -0.0189552  0.114994    0.157087 
H -0.658062  -1.1542    -3.21331   0.0582952 -0.00827316 -0.127528 
36
Energy=-233.235618515 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00009  -0.451491   0.312874  0.232472  -0.316611   0.624288  
N  6.00376   0.413315   0.901714  0.477384   0.150549   0.510848  
C  6.44268   1.28601    1.97589  -0.759308  -0.128863   0.129648  
C  4.67332   0.15296    0.717349 -0.410507  -0.172271  -0.149986  
C  4.21142  -1.11995    0.326605 -0.50048    0.47713    0.407891  
C  2.87184  -1.36115    0.10135   0.477036  -0.09169    0.0615032 
C  1.91813  -0.351434   0.16638   0.0585628  0.975707  -0.0852867 
C  0.552063 -0.545882  -0.232051 -1.46947   -0.654005   0.335845  
C -0.419804  0.374398  -0.428857  0.716842   0.804017  -1.22282   
C -1.83141   0.344098  -0.860976  0.679052  -1.96984    1.01252   
C -2.51742   0.910283  -1.93657   0.402622   0.162992   0.117726  
C -3.85407   0.603291  -2.13573   0.245123   0.582472   0.146262  
C -4.5153   -0.217541  -1.23864   0.126246  -0.173113   0.366471  
N -5.90251  -0.514782  -1.36578  -0.228246  -0.459411   0.165298  
O -6.51284   0.0228173 -2.26319  -0.224316   0.171513  -0.234398  
O -6.39866  -1.30927   -0.57676   0.206968   0.398731  -0.317154  
C -3.84027  -0.757468  -0.144647 -0.287583   0.0119978  0.0183779 
C -2.51196  -0.496667   0.037767 -0.663622   0.0923879 -0.460796  
C  2.37033   0.903256   0.574678  0.656185   0.492047  -0.00494115
C  3.70036   1.16009    0.858451 -0.360827  -0.321899  -0.0273138 
H  7.36287  -0.0660902 -0.629893 -0.0657005  0.225699  -0.417223  
H  6.55964  -1.43682    0.156463  0.471714   0.0798406 -0.115904  
H  7.89036  -0.562516   0.954626 -0.437804   0.0627848  0.0255918 
H  6.97891   0.752313   2.77334  -0.14479   -0.171219  -0.193686  
H  7.09043   2.05715    1.61386   0.500224   0.496846  -0.379211  
H  5.56606   1.77715    2.42249   0.325331  -0.251408  -0.0536243 
H  4.8872   -1.95128    0.33448  -0.0228095 -0.238913  -0.19215   
H  2.59931  -2.37147   -0.123842 -0.302716  -0.309869  -0.185806  
H  0.317671 -1.609     -0.24964  -0.328965   0.0671116 -0.420052  
H -0.145121  1.3983    -0.391201  0.757087   0.966451   0.0625987 
H -2.04095   1.6086    -2.62423   0.0512131 -0.315259   0.241198  
H -4.3834    1.10138   -2.92999  -0.158141  -0.196836  -0.143516  
H -4.4076   -1.34448    0.547587 -0.119515  -0.279524   0.217054  
H -1.98356  -0.900997   0.87855   0.051717  -0.10998    0.124915  
H  1.68415   1.73578    0.626485 -0.0561783 -0.0785593  0.107473  
H  3.96371   2.15241    1.18706   0.105196   0.0209894 -0.0716476 
36
Energy=-233.585598962 Properties=species:S:1:pos:R:3:forces:R:3
C  0.865978  -3.91821  -4.13246  -0.347624     0.224408   0.215992 
N  1.82721   -3.78303  -3.06239   0.138637    -0.617526   0.15577  
C  2.59598   -4.96177  -2.70555  -0.293293    -0.141937  -0.623844 
C  1.75284   -2.7271   -2.19561  -0.107187     0.487939   0.23748  
C  0.571058  -1.97545  -2.03824   0.509527    -0.126703   0.430957 
C  0.518741  -0.885755 -1.19374  -0.169112    -0.440325  -0.183506 
C  1.64104   -0.420465 -0.517509  0.00156895  -0.75367   -0.0622178
C  1.64708    0.757377  0.299607 -0.334204     1.37585    0.453387 
C  0.669565   1.18323   1.13225   0.605358     0.120698  -1.12618  
C  0.559956   2.43214   1.87203   0.56006     -0.389265   0.106184 
C  0.974262   3.6713    1.3812    0.0846671    0.0741124  0.0680843
C  0.884092   4.79391   2.18877   0.242819    -0.0736602 -0.242368 
C  0.436382   4.67248   3.49282   0.0312788   -0.357606   0.0186182
N  0.379999   5.78812   4.37659   0.177285     0.227376   0.71653  
O -0.0883391  6.8222    3.95443   0.0482297    0.208332  -0.21416  
O  0.790216   5.63596   5.52048  -0.245597    -0.109737  -0.580829 
C  0.0535101  3.42972   3.9958    0.123212     0.318263   0.125883 
C  0.0972373  2.32361   3.19561   0.0574046    0.238456  -0.519881 
C  2.80524   -1.17628  -0.654676  0.343553    -0.234213  -0.503549 
C  2.87161   -2.30448  -1.45358  -0.280397     0.269807   0.166831 
H  0.80687   -4.93377  -4.49864   0.263776    -0.228886  -0.0295744
H  1.16218   -3.25583  -4.94662  -0.106064     0.013734  -0.1541   
H -0.157266  -3.65225  -3.81781   0.338148    -0.080307  -0.127398 
H  3.38468   -5.19077  -3.43619  -0.196882     0.129696  -0.0461259
H  3.0666    -4.8428   -1.75179   0.167685     0.1746     0.515686 
H  1.93029   -5.83421  -2.63602   0.0747605    0.0825083 -0.0715094
H -0.341391  -2.33052  -2.47322  -0.170873     0.156577  -0.210586 
H -0.435527  -0.414364 -1.0802   -0.227223     0.378628   0.108465 
H  2.53977    1.36045   0.141903 -0.0508427    0.0451269  0.384668 
H -0.186317   0.566771  1.2449   -0.547536    -0.6711     0.185712 
H  1.38903    3.78835   0.380296 -0.21197     -0.240663   0.292951 
H  1.27057    5.72743   1.81688  -0.179953     0.229569   0.0589679
H -0.237066   3.37943   5.02472  -0.169544    -0.105054   0.315637 
H -0.188675   1.36155   3.57283  -0.0808934   -0.189742   0.0839718
H  3.7175    -0.858222 -0.171727 -0.0478521    0.0441498  0.179362 
H  3.80451   -2.84344  -1.48913  -0.000920949 -0.0394371 -0.125311 
36
Energy=-233.241342594 Properties=species:S:1:pos:R:3:forces:R:3
C -1.08448    4.90148  -1.87813   -0.623195    0.189131    0.166728 
N -1.43769    3.53676  -2.19454   -0.341915    0.723161   -0.831619 
C -2.6421     3.32537  -2.97725   -0.215588    0.176566    0.496952 
C -0.880572   2.50458  -1.49024    0.34104    -0.466761    0.285535 
C -0.293251   2.69937  -0.223967  -0.486925   -0.453458   -0.365323 
C  0.3043     1.66041   0.459311  -0.0824576   0.313853   -0.226521 
C  0.433161   0.390584 -0.0923028 -0.0803316   1.2319     -1.17446  
C  1.177     -0.636036  0.5796     1.13314    -1.78697     0.932033 
C  2.49171   -0.949324  0.51989   -1.62576     1.18674     0.854993 
C  3.24509   -1.96      1.25917   -0.623279   -0.65286    -0.395365 
C  3.32923   -2.11524   2.64369   -0.167227    0.0552611  -0.122299 
C  3.96841   -3.22569   3.17181    0.177904    0.435725    0.129952 
C  4.56642   -4.14501   2.32742    0.0300441   0.151145   -0.366257 
N  5.28424   -5.27031   2.82471    0.402937   -0.47628    -0.204161 
O  4.99815   -5.68015   3.92791   -0.00751921  0.00915319  0.285066 
O  6.13733   -5.77366   2.10444   -0.444601    0.315472    0.295896 
C  4.51235   -3.97426   0.94469    0.264525   -0.112695    0.201937 
C  3.84797   -2.90651   0.411572   0.0826329   0.258623    0.531492 
C -0.167127   0.190684 -1.33534    0.0438017   0.106416   -0.22213  
C -0.819305   1.2018   -2.01929    0.0314104   0.0893116   0.410569 
H -0.0591688  5.12521  -2.13819    0.444118   -0.155048    0.0207001
H -1.23092    5.06231  -0.80948    0.00127996  0.437661    0.0529265
H -1.70059    5.63069  -2.43079    0.0698067  -0.507238    0.221241 
H -3.00796    4.24251  -3.46028    0.35435    -0.209993    0.315053 
H -2.47945    2.6      -3.7471     0.158667   -0.438888   -0.5481   
H -3.44027    2.93956  -2.32672   -0.0640187   0.0758917  -0.0752004
H -0.428473   3.63417   0.281692   0.211273    0.216984    0.0742656
H  0.663299   1.87946   1.44362    0.302845   -0.123354    0.337826 
H  0.486387  -1.25761   1.1472     0.358034   -0.318487    0.292008 
H  3.12352   -0.320311 -0.0549147  0.403346    0.475263   -0.70067  
H  2.92254   -1.37738   3.33485   -0.0127012  -0.175445   -0.398506 
H  4.08207   -3.29404   4.24023   -0.0393044  -0.273429    0.097143 
H  5.03309   -4.68472   0.336656   0.0611558  -0.258355   -0.26837  
H  3.8048    -2.7611   -0.649839  -0.0591349  -0.0104106  -0.216504 
H -0.0864355 -0.767119 -1.828     -0.00352191 -0.12792     0.130861 
H -1.27384    0.958872 -2.96609    0.00517053  0.099334   -0.0176942
36
Energy=-233.424091866 Properties=species:S:1:pos:R:3:forces:R:3
C -1.29952   -3.30822    3.77917    0.209931  -0.0613268  -0.362234  
N -0.742737  -1.99456    4.00635   -0.545238  -0.00137318  0.0425034 
C -1.11727   -1.33233    5.24297   -0.120863   0.441319   -0.529828  
C -0.218129  -1.27817    2.96548    0.246065   0.234776   -0.42845   
C -0.534955  -1.57373    1.62436    0.14195    0.653136    0.192378  
C  0.0326896 -0.873408   0.579992  -0.318607  -0.569699    0.4525    
C  1.0034     0.100816   0.784801  -0.502445  -0.369501    0.00661004
C  1.6549     0.765645  -0.305194   0.960687   0.693858   -1.04711   
C  1.71371    0.406354  -1.60812    0.403802  -0.578143    1.33021   
C  2.46556    0.905214  -2.76286   -0.130678   1.32506     0.525185  
C  3.80214    0.654084  -3.07681   -0.195327  -0.0894871   0.128596  
C  4.39341    1.31788   -4.13998    0.183946   0.0286822   0.387734  
C  3.67438    2.26428   -4.84925   -0.448913   0.0322118   0.116757  
N  4.25274    3.01719   -5.9111    -0.112901   0.14691    -0.646091  
O  5.45877    3.12689   -5.92883    0.283559   0.0100486  -0.0128761 
O  3.50671    3.49447   -6.75701    0.29269   -0.211261    0.555527  
C  2.34908    2.54083   -4.51594    0.178222  -0.0167539  -0.348033  
C  1.74258    1.86181   -3.49771    0.465493  -0.320722   -0.00761939
C  1.30139    0.409879   2.11187    0.0402626 -0.0793125   0.360151  
C  0.707836  -0.240147   3.17989   -0.0640344  0.00516917 -0.41995   
H -2.3504    -3.35485    4.02901   -0.405086   0.0416035   0.267252  
H -0.749254  -4.02407    4.39081   -0.0536646 -0.159104    0.0713249 
H -1.22758   -3.61979    2.72346    0.24789    0.138972    0.602155  
H -2.14016   -1.57021    5.56768    0.146111  -0.0741706  -0.332269  
H -0.456868  -1.59749    6.04225    0.513206  -0.303743    0.598613  
H -1.04615   -0.243543   5.10655   -0.11839   -0.296953   -0.00228428
H -1.32958   -2.25938    1.40919   -0.0737474 -0.203611   -0.150826  
H -0.315516  -1.1152    -0.40287    0.0190298  0.0227666  -0.390703  
H  2.19162    1.64372    0.0503072  0.195106  -0.00458936 -0.385879  
H  1.18353   -0.463168  -1.9049    -0.6346    -0.849467   -0.0480424 
H  4.41231   -0.0393629 -2.49857   -0.378851   0.161048   -0.0903204 
H  5.44248    1.16144   -4.32467    0.0576061 -0.0183635  -0.290653  
H  1.85219    3.31639   -5.06115   -0.258668   0.192075   -0.189508  
H  0.725957   2.07002   -3.22802   -0.191367   0.0659726   0.076723  
H  2.0609     1.14324    2.33977   -0.0215429  0.148655   -0.100509  
H  0.97928    0.0727706  4.17509   -0.0106319 -0.134681    0.068966  
36
Energy=-233.128216561 Properties=species:S:1:pos:R:3:forces:R:3
C -0.879664 -4.23189  -3.07378   0.0716729   0.158093  -0.163375 
N  0.482492 -4.04553  -2.62973   0.0331032  -0.273303  -0.717787 
C  1.39191  -5.16616  -2.78782  -0.584254   -0.243479   0.153923 
C  0.792067 -3.0221   -1.77617   0.178325    0.491629   0.338527 
C -0.191768 -2.37724  -0.999911  0.607528   -0.318728   0.0489772
C  0.123544 -1.31773  -0.174438 -0.232296   -0.232845  -0.474794 
C  1.40336  -0.776678 -0.122832 -0.643828   -0.419551  -0.978147 
C  1.68459   0.392492  0.658362  0.686942    1.79827    1.04782  
C  1.10313   1.61381   0.636684 -0.951621   -1.74718    0.600251 
C  1.24787   2.81625   1.47206   1.67654    -0.403879  -0.0231702
C  0.536689  3.25636   2.58948  -0.054012   -0.368527  -0.377312 
C  0.97761   4.36861   3.28879  -0.300214    0.0879974 -0.189764 
C  2.08642   5.06839   2.84541   0.0696166  -0.361174  -0.313922 
N  2.55505   6.24707   3.49358  -0.107341    0.396516   1.15367  
O  2.7617    7.2223    2.80575   0.173342   -0.0254998 -0.193056 
O  2.69603   6.22153   4.70987  -0.182085   -0.135217  -0.662013 
C  2.77875   4.64982   1.70984  -0.0940708   0.537234   0.187818 
C  2.37902   3.53003   1.03755  -0.401596    0.214242   0.479698 
C  2.38249  -1.42769  -0.873115  0.115964   -0.186503  -0.225948 
C  2.1046   -2.52552  -1.66875  -0.258506    0.227562   0.363249 
H -1.53921  -4.51693  -2.26588  -0.300023   -0.38094    0.329297 
H -0.888161 -5.00803  -3.83985  -0.0660109   0.0864536  0.0680996
H -1.30982  -3.31086  -3.50207   0.409442   -0.153452   0.0732297
H  1.20178  -5.74671  -3.70168  -0.161212    0.347878   0.221506 
H  2.40895  -4.83504  -2.82359   0.498307    0.238165  -0.0545833
H  1.29776  -5.8433   -1.92657  -0.00480499 -0.112544  -0.0748973
H -1.17577  -2.79692  -0.941277 -0.278649    0.0343521 -0.149237 
H -0.669557 -0.931696  0.431939 -0.143024    0.360552   0.250694 
H  2.54396   0.201276  1.29899   0.0144247   0.458421   0.228509 
H  0.275787  1.75528  -0.011956 -0.78542    -0.196756  -0.815621 
H -0.374868  2.76351   2.92666   0.362495   -0.0298916 -0.194187 
H  0.379301  4.7325    4.10656   0.156002    0.049207   0.225494 
H  3.59844   5.25309   1.37847   0.351534    0.106196  -0.137395 
H  2.89952   3.20179   0.159515  0.148839   -0.0848009 -0.114051 
H  3.39276  -1.04611  -0.892641  0.0478472   0.0580935  0.160915 
H  2.92269  -2.98266  -2.20147  -0.0529628   0.0234122 -0.0724189
36
Energy=-232.913853103 Properties=species:S:1:pos:R:3:forces:R:3
C  6.13026   0.491655  -2.97951    0.372786  -0.645623    0.216956  
N  5.74355   0.88224   -1.6434     0.721212   0.145072   -0.153873  
C  6.79801   1.36002   -0.767068  -0.737234   0.140356    0.487316  
C  4.54686   0.468577  -1.12509   -0.582643  -0.146426    0.224475  
C  3.84795  -0.634573  -1.65512    0.0256632  0.230542    0.810089  
C  2.6212   -1.01747   -1.15329    0.36401   -0.0134631  -0.112132  
C  1.9712   -0.294462  -0.159264   0.691566   1.19771    -0.277354  
C  0.627614 -0.603822   0.241373  -1.82849   -0.503933    1.0842    
C -0.44744   0.204689   0.385395   0.975533  -0.438753   -1.62256   
C -1.85681  -0.0428194  0.726813   0.594059  -1.14366     1.10089   
C -2.97639  -0.262149  -0.0772462  0.586893   0.170144   -0.0509702 
C -4.18059  -0.621641   0.506901  -0.0592966  0.434242    0.00257291
C -4.28137  -0.707888   1.88464    0.683417   0.239781   -0.24213   
N -5.51087  -1.0231     2.5311    -1.20877    0.265708    0.586426  
O -5.81805  -2.19034    2.63138    0.0870441 -0.00943637 -0.128412  
O -6.18037  -0.0961108  2.96971    0.59832   -0.494667   -0.346634  
C -3.17242  -0.456507   2.69153   -0.723149  -0.00304535  0.108534  
C -1.96958  -0.143615   2.12499   -0.47018   -0.0192528  -0.515205  
C  2.67132   0.78386    0.381567   0.165107   0.438108   -0.26309   
C  3.92624   1.15787   -0.0665248 -0.153439  -0.400659   -0.0703509 
H  6.17825   1.33897   -3.64937   -0.148875   0.456056   -0.137283  
H  5.40331  -0.228325  -3.35701    0.311628   0.285951   -0.242704  
H  7.131     0.0285883 -3.00863   -0.267402  -0.0444924   0.186388  
H  7.24524   0.560076  -0.160105  -0.15756   -0.0662179  -0.073737  
H  7.58898   1.82616   -1.31697    0.297958   0.236535   -0.5271    
H  6.38338   2.11605   -0.0847066  0.212952  -0.218787   -0.127818  
H  4.33162  -1.27234   -2.36728   -0.108417  -0.170665   -0.211952  
H  2.19224  -1.90689   -1.56638   -0.396648  -0.254037   -0.0874357 
H  0.579107 -1.64716    0.548898  -0.597728  -0.103933   -0.214043  
H -0.348497  1.21637    0.0821466  0.471045   0.979843   -0.345619  
H -2.94434  -0.141673  -1.15983    0.207726  -0.100061    0.348694  
H -5.04833  -0.720717  -0.122648  -0.121682  -0.222378    0.0298617 
H -3.31393  -0.486436   3.75205    0.0982627 -0.0675967   0.39075   
H -1.11126   0.0578891  2.73514    0.151616  -0.0323743   0.13129   
H  2.21471   1.39899    1.14298   -0.0898685 -0.125538    0.10855   
H  4.40764   1.99136    0.41884    0.0345906  0.00494589 -0.066597  
36
Energy=-234.00477814 Properties=species:S:1:pos:R:3:forces:R:3
C  5.03055   -4.0968    0.175758  -0.234068    0.882142   -0.585829  
N  3.61353   -4.18816   0.460978   0.200216   -0.243194    0.00458815
C  3.07096   -5.53732   0.386411   0.157016    0.744547    0.56817   
C  2.83611   -3.0598    0.382089  -0.212201   -0.405766    0.0726831 
C  3.39558   -1.76862   0.484809   0.319215   -0.197606    0.114965  
C  2.5893    -0.667533  0.366333   0.159818   -0.011845    0.0666378 
C  1.20275   -0.770286  0.188972   0.540762    1.39587    -0.215877  
C  0.366414   0.395866  0.0395985 -0.650529   -0.057258   -0.087267  
C  0.738313   1.69265  -0.0243741  0.970917   -0.920623    0.130997  
C -0.0875085  2.83597  -0.173139  -0.516209   -0.323554    0.0841524 
C -1.48888    2.75705  -0.235543   0.152355    0.651625   -0.333797  
C -2.22877    3.89412  -0.421154  -0.0464212   0.756381    0.0506734 
C -1.58337    5.14887  -0.513971  -0.279873   -0.908408   -0.23604   
N -2.33899    6.30969  -0.813608  -0.545279   -0.173901   -0.10602   
O -3.55599    6.22605  -0.930898   0.5032     -0.134792    0.165134  
O -1.71364    7.33356  -0.975325   0.133662    0.677536   -0.0469673 
C -0.188898   5.22331  -0.471852  -0.20654     0.642712   -0.028458  
C  0.52908    4.07736  -0.275546   0.366647    0.269685    0.0466832 
C  0.655481  -2.02869   0.11818    0.0677843  -0.958838    0.359923  
C  1.43329   -3.16      0.236469   0.336491    0.0900238  -0.0946235 
H  5.44004   -5.03903  -0.11771    0.0287836  -0.716921   -0.0876892 
H  5.60886   -3.7436    1.02417   -0.00499645  0.211732    0.182283  
H  5.17714   -3.42129  -0.690635   0.114446   -0.0664381   0.420573  
H  2.17721   -5.5984    0.987076  -0.40562    -0.00804782  0.089495  
H  2.85524   -5.82619  -0.632065  -0.0247034  -0.232456   -0.34202   
H  3.77992   -6.20901   0.858432   0.199154   -0.150861   -0.193858  
H  4.46039   -1.61154   0.70591   -0.599129   -0.254651   -0.266298  
H  3.05851    0.297645  0.423825  -0.0109866   0.17523     0.0683131 
H -0.698803   0.173357 -0.0559725  0.241386   -0.0384387   0.0840933 
H  1.8083     1.88711   0.0233208 -0.172008    0.152356    0.0274575 
H -1.99947    1.82663  -0.240651  -0.142701   -0.572355    0.177435  
H -3.31224    3.85088  -0.505075   0.267506    0.0982749   0.0330238 
H  0.300983   6.19099  -0.615547  -0.247058   -0.395964    0.141115  
H  1.605      4.11822  -0.209072   0.0725012   0.064276   -0.0663747 
H -0.404416  -2.10887   0.0313619 -0.502829   -0.21746    -0.14527   
H  0.974035  -4.13709   0.187442  -0.0307102   0.176989   -0.0520078 
36
Energy=-232.760769482 Properties=species:S:1:pos:R:3:forces:R:3
C -1.24473    4.04728   -3.24962     0.713195   -0.187508   0.945257 
N -0.872585   2.68662   -3.57804    -0.378926    0.493215  -0.321252 
C -1.66131    2.09467   -4.65076     0.138686   -0.280957   1.21292  
C -0.113672   1.9578    -2.69676     0.00674931 -0.426121  -0.23944  
C  0.694096   2.58396   -1.72407    -0.0997304   0.340748  -0.563879 
C  1.40975    1.81951   -0.84091     0.00888941 -0.0615322 -0.180849 
C  1.40895    0.418801  -0.891173   -1.02139     1.62599    1.90916  
C  2.00725   -0.230584   0.290202    1.19673    -1.77439   -0.0413387
C  1.57403   -0.762643   1.4535     -1.82413     0.629411  -3.24114  
C  2.23551   -1.71819    2.29214     1.12614    -0.0758623  0.8195   
C  2.24461   -3.12275    2.25919    -0.268888    0.959421   0.162187 
C  2.9347    -3.82321    3.21205     0.859491    0.0310227  0.829136 
C  3.66541   -3.13147    4.2056     -0.835293   -0.0509344 -0.763937 
N  4.29199   -3.84921    5.25467     0.233982   -0.912039   0.11963  
O  4.64011   -5.00898    5.0661     -0.265497    0.660289  -0.128899 
O  4.41271   -3.2711     6.31142     0.198672    0.173507   0.346278 
C  3.63895   -1.73531    4.24892     0.523269   -0.404756   0.753493 
C  2.95239   -1.05638    3.282       0.297459    0.0798441  0.302381 
C  0.644421  -0.189097  -1.85764     0.0657037  -0.136093  -0.218571 
C -0.0862341  0.545846  -2.76586     0.170852    0.667424   0.099017 
H -2.2819     4.23621   -3.42338    -0.799602   -0.0826627 -0.28701  
H -0.683041   4.78404   -3.81591     0.278062    0.112912  -0.071101 
H -1.08758    4.20339   -2.16363     0.00465409  0.10075   -0.568935 
H -2.67456    2.45252   -4.55809    -0.455455    0.289884  -0.198065 
H -1.28161    2.30452   -5.64023     0.254741    0.0733218 -0.160538 
H -1.71434    1.02952   -4.45267    -0.0382462  -0.0627769 -0.549539 
H  0.808726   3.6758    -1.67781    -0.181744   -0.652167  -0.0674542
H  1.99147    2.33509   -0.0987422   0.165965   -0.0439626  0.223986 
H  3.03962   -0.43543   -0.00234932  0.280128   -0.268556   0.502793 
H  0.528507  -0.587179   1.70061    -0.0593279  -0.0160036  0.0678005
H  1.65109   -3.67241    1.57215    -0.318909   -0.119321  -0.628676 
H  2.92762   -4.9107     3.22381     0.0600624   0.277475   0.0252376
H  4.15026   -1.21436    5.06392    -0.12079    -0.257801  -0.36392  
H  2.94565    0.0223383  3.28022     0.00682592  0.0394575  0.0810515
H  0.680116  -1.25265   -1.92785    -0.209125   -0.559178  -0.0389086
H -0.670367   0.0408137 -3.522       0.286799   -0.182054   0.233625 
36
Energy=-233.209087788 Properties=species:S:1:pos:R:3:forces:R:3
C  4.98149   -2.87191  -3.15448    0.0382849  -1.16547     0.133233 
N  3.54611   -3.02709  -3.03226    0.384567    0.296032   -0.226006 
C  2.88957   -3.52581  -4.23246    0.434222   -0.0814579   0.780014 
C  2.88051   -2.33596  -2.05087   -0.424485    0.0182054  -0.120022 
C  3.5387    -1.89048  -0.885094   0.107638   -0.503344   -0.19035  
C  2.8457    -1.17393   0.0545008 -0.109604   -0.188395    0.115026 
C  1.4775    -0.897894 -0.0733601  1.32783     2.013      -0.187061 
C  0.968648   0.145424  0.848988  -1.4191     -0.816131    1.07835  
C  0.511058   1.41195   0.746213   1.31793    -1.31091    -1.89724  
C -0.167745   2.2171    1.69764    0.0459254  -0.218619    1.13459  
C -0.0747752  1.96216   3.07616   -0.645425    0.318337   -0.271859 
C -0.811391   2.70584   3.95884   -0.679289    0.739388    0.190466 
C -1.63644    3.75157   3.48415    0.349397   -1.38371    -0.110462 
N -2.48281    4.43861   4.38969   -0.696938    0.0880097   0.603454 
O -3.15753    3.80989   5.19672    0.738783    0.106687   -0.521314 
O -2.51194    5.64373   4.27857   -0.109669    0.460683   -0.0375327
C -1.74315    3.99064   2.11181   -0.388068    0.667868    0.658088 
C -0.991165   3.24329   1.24972    0.229569    0.0556607  -0.459002 
C  0.831355  -1.3575   -1.19557   -0.131472   -0.245569   -0.191179 
C  1.49349   -2.08455  -2.16088    0.599622   -0.232451    0.0382443
H  5.38662   -2.25577  -2.38128    0.0872528   0.465054    0.324849 
H  5.30246   -2.45238  -4.10314   -0.187105   -0.0420929  -0.277671 
H  5.43399   -3.87335  -3.01027    0.062377    0.294837   -0.316054 
H  2.11689   -4.22695  -3.95916   -0.484085   -0.125096    0.173047 
H  2.47207   -2.72387  -4.82393   -0.0720462   0.210028   -0.370382 
H  3.61839   -4.10513  -4.78906    0.135301    0.177102   -0.216651 
H  4.58848   -2.14026  -0.677864  -0.6496      0.196707   -0.168116 
H  3.39006   -0.830242  0.915073  -0.0206842   0.167502    0.239307 
H  0.762582  -0.389344  1.77898    0.0633454   0.434189    0.426103 
H  0.684422   1.90812  -0.207061  -0.146171   -0.0716968  -0.108897 
H  0.47826    1.14148   3.45964    0.540098   -0.384537    0.0247274
H -0.778913   2.50315   5.02686   -0.0289136   0.104068   -0.248355 
H -2.43842    4.75556   1.75327    0.350369   -0.266484    0.165861 
H -1.03618    3.43335   0.1888    -0.108223    0.00237586 -0.0721579
H -0.219117  -1.18995  -1.27162   -0.504746    0.169994   -0.246314 
H  0.957195  -2.44243  -3.02825   -0.00688184  0.0502441   0.151267 
36
Energy=-233.169404118 Properties=species:S:1:pos:R:3:forces:R:3
C -0.608062   3.98195   3.57928    0.870952  -0.912024    0.548446   
N  0.367658   4.13197   2.51912   -0.0181198  0.544866    0.670537   
C  0.555883   5.50321   2.06379   -0.7635    -0.836882   -0.381647   
C  0.75319    3.03878   1.7842     0.158543   0.229182   -0.164466   
C  0.62763    1.72741   2.2894    -0.0590785  0.296995    0.273026   
C  0.992219   0.661419  1.51014   -0.102998   0.144952    0.0923126  
C  1.53529    0.822095  0.228039  -0.979183  -1.37724     1.16631    
C  1.82467   -0.369249 -0.539954   0.647308  -0.366251   -1.27518    
C  1.24721   -1.5893   -0.58532   -0.964396   2.92249     0.692944   
C  1.51767   -2.63237  -1.5217     0.720473  -0.880824   -0.573366   
C  1.32344   -2.64654  -2.91311    0.0154599 -0.117256    0.981997   
C  1.6474    -3.76337  -3.63598    0.503905  -1.30321    -0.0285282  
C  2.2095    -4.88637  -2.98598   -0.59037    1.13498     0.530532   
N  2.43965   -6.09075  -3.69679    0.944707  -0.68568    -1.07247    
O  3.59047   -6.44006  -3.93224   -0.713121   0.344402    0.491798   
O  1.46008   -6.6876   -4.08373   -0.205002  -0.0742851   0.0154119  
C  2.38331   -4.87813  -1.59977    0.372026  -0.869233   -0.636656   
C  2.06291   -3.74926  -0.899617  -0.0130942 -0.144664    0.163874   
C  1.68392    2.10129  -0.251195   0.411215   0.447252    0.151378   
C  1.33196    3.19877   0.50413   -0.298105  -0.0559115   0.441246   
H -1.58523    3.75573   3.2111    -0.847891  -0.135149   -0.528431   
H -0.695476   4.86421   4.20616    0.333637   0.00452691  0.000420825
H -0.307431   3.10919   4.19276   -0.171447   0.664632    0.0643765  
H -0.0613636  6.15461   2.66213    0.049693   0.206179    0.327755   
H  1.58372    5.83491   2.09227    0.275667  -0.0926802  -0.0440369  
H  0.139694   5.55329   1.06336    0.195485   0.399142   -0.506274   
H  0.287842   1.52892   3.31533    0.0821821  0.159338   -0.690422   
H  0.855956  -0.321888  1.92193    0.110958  -0.24177    -0.0245214  
H  2.6568    -0.181535 -1.22234   -0.121876  -0.235482   -0.191365   
H  0.388909  -1.73768   0.0675747  0.140275  -0.236278    0.0575257  
H  0.839482  -1.85008  -3.42091   -0.135874   0.685968   -0.115185   
H  1.47441   -3.80687  -4.70882    0.0627674  0.00693842  0.264881   
H  2.75301   -5.77868  -1.10038   -0.0527298  0.399879   -0.210318   
H  2.21892   -3.71222   0.167145  -0.0254959 -0.0786059   0.0565798  
H  2.14096    2.22744  -1.20647    0.119976   0.218402   -0.530656   
H  1.46984    4.1938    0.105471   0.0470524 -0.166701   -0.0178231  
36
Energy=-233.163706303 Properties=species:S:1:pos:R:3:forces:R:3
C  1.4706    2.47027  -5.1781   -0.848306  -0.786093    0.55527  
N  1.66469   3.02823  -3.85558  -0.249713   0.109494   -0.539571 
C  2.30774   4.33575  -3.84563   0.46207   -1.11465     0.125215 
C  1.58828   2.21587  -2.75194   0.0951689  0.375795    0.0965646
C  0.887134  0.991884 -2.78276  -0.0309352  0.261189   -0.0689143
C  0.864025  0.194031 -1.66947  -0.22779   -0.234918    0.517409 
C  1.47972   0.568111 -0.467179  0.184836  -0.403618    0.26395  
C  1.58974  -0.197195  0.762403 -0.62129   -1.43626     0.437555 
C  0.572934 -0.942459  1.24689  -1.59666   -0.837148   -1.88226  
C  0.466696 -1.99436   2.232     1.01922    1.02696     0.611262 
C -0.530026 -2.95823   2.45884   0.390592   0.751881    0.0239972
C -0.499575 -3.71609   3.5988    0.568085  -0.281755    0.847552 
C  0.553945 -3.55185   4.52762  -0.291147   0.597353   -0.51591  
N  0.531225 -4.23525   5.76916   0.488926  -0.783683    0.149389 
O  1.58482  -4.56996   6.29805  -0.396741   0.525788   -0.373199 
O -0.562537 -4.50287   6.21365  -0.465947  -0.129187    0.306284 
C  1.53305  -2.57922   4.31039   0.371031  -0.532239    0.59006  
C  1.48901  -1.8414    3.16108   0.564338  -0.41207     0.69178  
C  2.1376    1.77389  -0.430112  0.162366   1.01494    -0.742125 
C  2.17984   2.60532  -1.52821  -0.120765  -0.108301   -0.363457 
H  2.39189   2.31078  -5.69519   0.944273   0.0258317  -0.292733 
H  0.848802  3.09554  -5.81166  -0.25185    0.146736    0.119947 
H  1.0105    1.46822  -5.06566   0.151524   0.770515   -0.398362 
H  2.72357   4.51894  -4.82381  -0.0851327  0.176515   -0.409719 
H  1.6498    5.14494  -3.5635   -0.23241    0.0722276   0.173581 
H  3.16172   4.25529  -3.18168   0.163776   0.467366    0.228352 
H  0.312202  0.672419 -3.66298   0.410435   0.107875    0.610018 
H  0.341505 -0.742265 -1.74266  -0.095386  -0.242004    0.162907 
H  2.54768  -0.25433   1.28434  -0.147436   0.432919   -0.440255 
H -0.357283 -0.908414  0.682533 -0.0471084  0.339887   -0.31425  
H -1.37111  -3.05786   1.81925  -0.364331  -0.00204541 -0.624771 
H -1.27932  -4.44449   3.80914   0.234362   0.1647     -0.0299546
H  2.3025   -2.41386   5.07043  -0.29791   -0.158378   -0.295777 
H  2.25334  -1.10707   2.96046  -0.0689931 -0.0400268   0.289613 
H  2.56543   2.0818    0.496982  0.350801   0.261364    0.32662  
H  2.69584   3.55295  -1.46692  -0.121959  -0.126959    0.163933 
36
Energy=-233.31379711 Properties=species:S:1:pos:R:3:forces:R:3
C  6.51918   1.84395  -0.780419   -0.967905    0.107581  -0.421378   
N  6.04817   0.567655 -0.283525    0.334103    0.0254166 -0.140776   
C  7.05001  -0.488413 -0.319591   -0.692737    0.407531   0.619135   
C  4.6986    0.330752 -0.204059    0.211048   -0.396438   0.0961124  
C  3.76533   1.38729  -0.145464    0.407644    0.128498   0.0604556  
C  2.42495   1.10803  -0.101564   -0.327607   -0.0144563  0.194202   
C  1.93422  -0.204406 -0.0668485  -0.738558    0.333735  -0.0500942  
C  0.540095 -0.590491 -0.0540344  -1.11775     0.358297  -0.115127   
C -0.46769   0.199568  0.375171    0.500238    2.5718    -0.221534   
C -1.90816   0.160308  0.265569    0.481417   -1.48092    0.178518   
C -2.88135   1.15258   0.471159    0.629755   -0.583115   0.161458   
C -4.20623   0.809935  0.516638   -0.680282   -0.830134  -0.132527   
C -4.59437  -0.535709  0.321269    0.81729     0.943324   0.746796   
N -5.95373  -0.900703  0.486627   -0.762272   -0.168067   0.501645   
O -6.557    -0.579623  1.50388     0.612508    0.150984  -0.619281   
O -6.43706  -1.56154  -0.405112   -0.230275   -0.326123  -0.285383   
C -3.62431  -1.52408   0.136991   -0.930989   -0.368984  -0.290424   
C -2.30878  -1.15821   0.0846787  -0.698226   -0.56729   -0.302385   
C  2.84574  -1.23224  -0.0946939   1.17672    -0.221155   0.143461   
C  4.20188  -0.991254 -0.135411    0.0141564   0.370217  -0.140554   
H  7.48926   1.76793  -1.22174     0.671013   -0.320962  -0.148947   
H  6.57562   2.60221  -0.00527563 -0.158117    0.118791   0.200732   
H  5.84414   2.18114  -1.59224     0.182082    0.0982402  0.396909   
H  6.64957  -1.37146   0.152853    0.00236856 -0.291001   0.000388273
H  7.35839  -0.714411 -1.33009     0.195156   -0.0685299 -0.301637   
H  7.88507  -0.184338  0.302329    0.339136    0.190524  -0.14028    
H  4.07927   2.4386   -0.0856698  -0.057791   -0.681851  -0.190435   
H  1.74636   1.94125  -0.0846596  -0.239994    0.0764056  0.020385   
H  0.272946 -1.56619  -0.466315    0.499778    0.184812   0.117732   
H -0.182589  1.18626   0.735892    0.41466     0.0421867  0.144539   
H -2.62106   2.15765   0.691399    0.389019    0.614594  -0.0355325  
H -4.97275   1.55753   0.707316    0.188062   -0.203673  -0.0630428  
H -3.93344  -2.5706    0.0576648   0.0757087   0.433667  -0.0308213  
H -1.54713  -1.90242  -0.0877837  -0.262093   -0.0899896  0.148782   
H  2.4767   -2.23003  -0.0200601  -0.00280603 -0.54865   -0.0667891  
H  4.89616  -1.81945  -0.145884   -0.274468    0.0047362 -0.0343027  
36
Energy=-232.95129772 Properties=species:S:1:pos:R:3:forces:R:3
C  1.00884     1.31411  -5.64215  -0.491506    1.22912     0.155872  
N  1.95602     1.61896  -4.58907   0.266708   -0.641874   -0.611019  
C  3.32395     1.75092  -5.07061  -0.508123    0.349086    0.859237  
C  1.62539     1.3532   -3.28376   0.46411     0.00216842  0.110484  
C  0.280754    1.2644   -2.8657    0.0783509   0.396946   -0.454221  
C -0.00637613  0.963255 -1.56056   0.00442733  0.181031    0.226428  
C  0.994531    0.780339 -0.596588 -0.903183   -2.43843     0.24026   
C  0.596615    0.067278  0.657296  0.107497    1.5178      1.41229   
C  1.18103    -0.861359  1.44478   0.951562    0.452027   -2.91084   
C  1.01117    -1.33093   2.78663  -1.67847     0.137174    0.874882  
C  0.0935564  -2.33891   3.1271    0.327229    0.65141     0.256543  
C -0.193566   -2.5841    4.44325   0.424545   -0.0811737   1.13017   
C  0.460225   -1.84691   5.45749  -0.372238   -0.139995   -1.02184   
N  0.088987   -2.02214   6.81387  -0.517124   -0.635115    0.407267  
O -0.378955   -3.09541   7.17575   0.295742    0.492675   -0.423134  
O  0.223719   -1.06425   7.54175   0.158026    0.249469    0.362583  
C  1.35726    -0.831479  5.11679  -0.0478953  -0.245051    0.866158  
C  1.63676    -0.610907  3.79753   0.365956    0.178984   -0.242079  
C  2.30323     0.895809 -0.999177  0.452863    0.26855    -0.378569  
C  2.63163     1.20096  -2.30221  -0.499137    0.170511   -0.182451  
H  0.338269    0.527049 -5.37296  -0.339799   -0.707289    0.344228  
H  1.47591     1.03328  -6.58128   0.242357    0.200545    0.0751484 
H  0.376444    2.21274  -5.78701   0.181661   -0.250333   -0.346893  
H  3.99572     1.67175  -4.23051   0.348904   -0.159829   -0.0899797 
H  3.56564     1.00317  -5.81205   0.0577027  -0.127537   -0.198489  
H  3.4572      2.75828  -5.45015   0.0028959   0.160169   -0.473619  
H -0.555566    1.47664  -3.54608   0.595299   -0.221154    0.276016  
H -1.04275     0.878691 -1.28888  -0.185328   -0.0853146   0.212958  
H -0.203775    0.666947  1.09673  -0.304357   -0.487769    0.229463  
H  2.00875    -1.41261   1.00211   0.26804     0.0658202  -0.364     
H -0.466091   -2.86085   2.39171  -0.136979   -0.240187   -0.62665   
H -0.925065   -3.33725   4.72693   0.196265    0.191298    0.00869221
H  1.80264    -0.221592  5.90845  -0.147489   -0.321141   -0.318987  
H  2.34997     0.147705  3.51552  -0.0308255   0.135697    0.00650752
H  3.06438     0.804402 -0.257802  0.495862   -0.199196    0.234936  
H  3.66954     1.2959   -2.58812  -0.123547   -0.0490907   0.352648  
36
Energy=-232.925164843 Properties=species:S:1:pos:R:3:forces:R:3
C  5.52358   3.62914   0.509202 -0.492239   0.36191    0.702761  
N  4.28564   3.82724  -0.216279  0.433808  -0.166338  -0.110889  
C  3.86247   5.2148   -0.341927  0.334276  -0.908568  -0.378852  
C  3.4329    2.76212  -0.365075 -0.385268   0.15074   -0.133255  
C  3.88857   1.43087  -0.260902  0.290389   0.370074  -0.223394  
C  2.99835   0.396743 -0.381784  0.0640791  0.200755  -0.00845515
C  1.63936   0.606387 -0.6533    1.49974   -1.11633    1.92666   
C  0.806683 -0.593781 -0.548384 -1.81161   -0.712854  -1.08196   
C  0.288496 -1.3479    0.445007  0.750254   3.18457    0.839101  
C -0.807166 -2.28055   0.430768  0.144968  -0.940742  -0.859682  
C -2.07279  -2.25777   1.04039   0.971554  -0.0826826 -0.0644791 
C -2.89911  -3.34476   0.938139 -0.11489   -0.924965  -0.461391  
C -2.49157  -4.47328   0.18985   0.155107   0.886495   0.906483  
N -3.30076  -5.63662   0.179297 -0.458078  -0.37549    0.405632  
O -4.1277   -5.81164   1.06663   0.441248   0.41238   -0.458278  
O -3.09241  -6.42556  -0.714957 -0.0292764 -0.404933  -0.329388  
C -1.22489  -4.50231  -0.398823 -0.585375  -0.82902   -0.300747  
C -0.420841 -3.40253  -0.292864 -0.149059  -0.45736   -0.427462  
C  1.20255   1.90269  -0.783277 -0.0894665  0.091047  -0.394663  
C  2.06825   2.96898  -0.671789  0.616148  -0.153132   0.160335  
H  6.31034   4.22633   0.10179   0.500709   0.499847  -0.524699  
H  5.86601   2.59874   0.506851 -0.183286   0.206389   0.0878084 
H  5.38675   3.98084   1.55132   0.0899863 -0.309491  -0.115954  
H  3.11938   5.29224  -1.11984  -0.298106   0.0248265 -0.142303  
H  3.46906   5.59911   0.588022 -0.0629261  0.263125   0.331653  
H  4.70903   5.79341  -0.695674  0.2442     0.174122   0.259128  
H  4.9524    1.18823  -0.131413 -0.723969   0.124059  -0.0246784 
H  3.38118  -0.60119  -0.26951  -0.0803561 -0.264534  -0.00832762
H  0.472477 -0.805586 -1.56661  -0.489327  -0.392008   0.0234446 
H  0.597548 -1.08699   1.45564   0.0670941  0.169563   0.110292  
H -2.38038  -1.45799   1.66661  -0.0485245  0.696527   0.201276  
H -3.86904  -3.36028   1.42989   0.235314  -0.0286584 -0.170872  
H -0.89417  -5.4085   -0.915038 -0.212927   0.362866   0.171731  
H  0.548241 -3.39368  -0.766672  0.0313023 -0.118926   0.028101  
H  0.179122  2.06242  -1.03712  -0.549602   0.234852   0.0249985 
H  1.69846   3.9777   -0.789184 -0.105893  -0.228121   0.0403259 
36
Energy=-233.005979699 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89257   -0.705421    0.723997  -0.929357   -0.732375   -0.0117036
N  6.08344   -0.00255948 -0.250273   0.0292184   0.115164    0.210837 
C  6.7214     1.15952    -0.853297   0.14884    -0.699437    0.568586 
C  4.72345   -0.186533   -0.269446   0.0200199   0.245898   -0.208968 
C  4.12639   -1.34105     0.279469   0.27624    -0.0948918  -0.310717 
C  2.76264   -1.47007     0.270813  -0.181705   -0.130626   -0.192153 
C  1.92321   -0.509218   -0.309389  -1.38699     0.464689    2.28832  
C  0.479348  -0.507436    0.0974586 -0.243392   -1.13634    -1.64332  
C -0.45244    0.464305    0.20484    2.65482     0.703095    0.0359907
C -1.87319    0.42998     0.272821  -0.801559   -1.24766     0.492016 
C -2.53882   -0.47254     1.1192    -0.221185    0.249295   -0.746746 
C -3.902     -0.586058    1.05882   -1.063       0.353603   -0.430074 
C -4.63958    0.23025     0.17045    1.32101    -0.927384    0.0686817
N -6.03417    0.022462    0.0275186 -1.03669    -0.428379   -0.394784 
O -6.45778   -1.0468     -0.395635   0.661336    0.596712    0.469829 
O -6.73999    0.964995    0.308513  -0.269616    0.277919    0.0293365
C -3.97467    1.11267    -0.68458   -1.0741      0.0244333   0.166606 
C -2.61483    1.21722    -0.600075   0.493076    0.387145    0.0229354
C  2.50806    0.60092    -0.869429   0.633891    0.329228   -0.354032 
C  3.87623    0.764621   -0.883172   0.160839   -0.454681    0.0939936
H  7.33122   -0.0469242   1.44203    0.329783    0.772935    0.455948 
H  7.7       -1.27144     0.269378   0.0144633  -0.173203   -0.258208 
H  6.23204   -1.38342     1.30058    0.661278    0.290214   -0.35404  
H  7.2392     0.868689   -1.75364    0.0446848  -0.140607   -0.601022 
H  6.01698    1.95005    -1.06804    0.217394    0.13815     0.110902 
H  7.49772    1.48141    -0.167511   0.0122882   0.453905    0.183533 
H  4.72448   -2.17284     0.676706  -0.410086    0.53064    -0.222545 
H  2.34632   -2.35188     0.722621  -0.250256   -0.13433     0.0925303
H  0.123834  -1.53425    -0.0148041 -0.316465    0.0406416   0.45012  
H -0.0763847  1.48402     0.265825   0.171745    0.119457   -0.305963 
H -2.01198   -1.14863     1.74512    0.523462   -0.168372    0.404508 
H -4.43343   -1.30178     1.68182    0.0941117   0.19526    -0.148601 
H -4.55093    1.68697    -1.41612    0.252654   -0.18364     0.35252  
H -2.08611    1.91529    -1.23002    0.00379344 -0.00531613 -0.137493 
H  1.87466    1.3094     -1.35338   -0.195799    0.510608   -0.129983 
H  4.30913    1.64313    -1.34016   -0.344748   -0.141745   -0.0468399
36
Energy=-233.143693473 Properties=species:S:1:pos:R:3:forces:R:3
C  0.625209   -5.4326    1.12935    0.687917   -0.154246   0.669023 
N  1.65984    -4.82403   0.318525  -0.433259    0.181876   0.142969 
C  2.90667    -5.56968   0.219448  -0.942108    0.0614935 -0.0332852
C  1.57653    -3.48032   0.0514849  0.372947    0.0161593 -0.15662  
C  0.349463   -2.78761   0.123215  -0.0346908  -0.372304  -0.125859 
C  0.315376   -1.43946  -0.117342   0.00749316 -0.23564    0.160971 
C  1.45845    -0.714598 -0.481295  -2.0507      0.23849    1.17738  
C  1.30148     0.722219 -0.607322   0.839322    1.37902   -0.990402 
C  0.69484     1.67224   0.136642   0.728494   -2.17924    1.9646   
C  0.806924    3.10814   0.111592  -0.174967    0.24398   -1.19332  
C  1.17945     4.04451   1.09057   -0.57849    -0.626606  -0.475428 
C  1.08211     5.3843    0.825435  -0.261273    0.805945  -0.777299 
C  0.640867    5.82223  -0.444642  -0.189507   -0.867677   0.371807 
N  0.414256    7.19923  -0.692573   0.657571    0.733434  -0.441823 
O  0.702135    7.67441  -1.78489   -0.32998    -0.600528   0.447199 
O -0.00921832  7.8496    0.236513  -0.195783    0.290937   0.327449 
C  0.251809    4.89019  -1.40993    0.119262    0.930824  -0.396075 
C  0.366984    3.55818  -1.12762    0.0776486   0.409755  -0.556206 
C  2.64753    -1.39624  -0.579032   0.211591   -0.274036  -0.472266 
C  2.72113    -2.75275  -0.348092  -0.436983   -0.232168   0.209831 
H  0.248608   -6.32067   0.669887  -0.275426   -0.691678  -0.559704 
H -0.222981   -4.78072   1.31541    0.322441   -0.0128098  0.118117 
H  1.07238    -5.75661   2.09034   -0.275201    0.275521  -0.105222 
H  3.15529    -5.73045  -0.817693   0.223571    0.174986  -0.50711  
H  3.71882    -5.06552   0.722938   0.254137   -0.0193076  0.26836  
H  2.72614    -6.55838   0.627447   0.145831   -0.0233371  0.295614 
H -0.599863   -3.3042    0.321467   0.608715    0.355785  -0.113381 
H -0.634296   -0.94461  -0.0263709 -0.114925    0.241274  -0.076031 
H  1.85943     1.05265  -1.48644    0.174661    0.432263   0.155662 
H  0.186674    1.32555   1.03472    0.0065397  -0.209413   0.136956 
H  1.44639     3.75179   2.07519    0.31468    -0.416575   0.496114 
H  1.33415     6.12531   1.58054   -0.047388   -0.167632  -0.228862 
H -0.154278    5.24277  -2.36273    0.234818   -0.0936101  0.372684 
H  0.10102     2.82305  -1.87094   -0.118146    0.0648255 -0.0345235
H  3.50845    -0.856105 -0.902183   0.562768    0.182096  -0.0351661
H  3.66822    -3.26472  -0.44262   -0.0915769   0.158137  -0.0361533
36
Energy=-232.65182377 Properties=species:S:1:pos:R:3:forces:R:3
C -0.983022    -5.41618   1.73148   -0.017022    0.70714     0.60564  
N -1.64787     -4.86764   0.573828   0.503697   -2.53459    -0.0740046
C -2.44598     -5.75112  -0.203457  -0.680246    0.883219   -0.49011  
C -1.73411     -3.53905   0.354749   0.0161045   3.02262     0.191402 
C -0.84678     -2.87855  -0.513373   0.0128026  -0.632188   -1.25529  
C -0.736776    -1.51406  -0.66079   -0.301462   -0.00805647 -0.492843 
C -1.56363     -0.694531  0.114358   0.0349878   0.712761   -0.727378 
C -1.56187      0.753041  0.0851921  0.816725    0.686762    0.268226 
C -0.621975     1.53314  -0.509578  -0.299873   -1.29807     0.301208 
C -0.581767     2.95372  -0.453995  -1.0187      1.68695     1.10242  
C -1.10105      3.76061   0.654394   1.10713    -0.423782   -2.07028  
C -0.994454     5.13589   0.589593   0.750435   -0.567487   -0.901722 
C -0.450335     5.74004  -0.564846  -0.0757292  -0.316669    0.0295929
N -0.336853     7.15093  -0.684256  -0.490704    0.571065    1.41342  
O -0.746507     7.83978   0.249317   0.127505   -0.449328   -0.393079 
O  0.163011     7.61539  -1.67732    0.279765    0.161153   -0.653115 
C  0.000748667  4.98154  -1.64983   -0.634876    0.580714    0.924421 
C -0.0765882    3.62645  -1.57044    0.217908   -0.315846    0.193523 
C -2.50942     -1.32498   0.898749   0.00428066 -0.218164    0.268926 
C -2.63346     -2.67427   1.02963    1.40111    -1.49581     0.398475 
H -1.16949     -4.73282   2.58424   -0.20085    -0.688161    0.0959375
H  0.0507525   -5.26835   1.49973    1.23384    -0.409947    0.238195 
H -1.16089     -6.49774   1.97545   -0.275407    1.28354    -0.427093 
H -2.02967     -6.71444  -0.451295   0.421329   -0.0782843  -0.0210261
H -3.35118     -5.85714   0.344646  -1.34725    -0.900965    0.461035 
H -2.73983     -5.18879  -1.08533    0.160911   -0.264493   -0.559636 
H -0.296657    -3.4501   -1.26724    0.0800241  -0.219741    0.654955 
H -0.0936373   -1.15287  -1.4781    -0.260835    0.0634558   0.792748 
H -2.3019       1.28461   0.691435   0.0447058  -0.444943   -0.25254  
H  0.15628      1.0632   -1.11304   -0.260712    0.137533    0.0820929
H -1.50608      3.30817   1.52802   -0.0871453  -0.337602    0.285808 
H -1.19754      5.72621   1.44769   -0.412424    0.487677    0.321052 
H  0.355516     5.47336  -2.52373    0.235128    0.272933   -0.362722 
H  0.298593     3.10126  -2.41907    0.0897293  -0.646095   -0.246729 
H -3.15202     -0.781317  1.52141   -0.78028     1.11363     0.535369 
H -3.23773     -3.0731    1.8289    -0.394604   -0.120941   -0.236876 
36
Energy=-231.506125336 Properties=species:S:1:pos:R:3:forces:R:3
C -5.89111  -1.54453    2.46119   -1.27801      0.453244   0.103027  
N -5.83029  -1.20864    1.05409    0.0432823   -0.908427   0.0575611 
C -6.9828   -1.06991    0.224556  -0.505641    -1.5651     1.16162   
C -4.6727   -0.744033   0.539598   3.22363      1.22376   -0.729906  
C -3.7456   -1.60304   -0.0767176 -0.662981    -0.667931  -0.924953  
C -2.46969  -1.2599    -0.464005  -0.0116134    0.0401535 -0.432252  
C -2.03415   0.0480126 -0.227759   1.06278     -0.737161   0.192743  
C -0.657315  0.496818  -0.406884   1.29897      0.496224  -0.385726  
C  0.523995 -0.130649  -0.169172  -0.226506    -3.3633    -0.243589  
C  1.93204   0.0968281 -0.511469   0.408681     1.66295    0.364648  
C  3.17213  -0.680444  -0.5967    -2.1818       1.57347   -0.00677232
C  4.35892  -0.0228613 -0.853696  -1.14829      0.932708  -0.226477  
C  4.3671    1.38483   -0.963837  -0.145603    -0.440768   0.0303946 
N  5.57761   2.08447   -1.21595   -0.224875     1.21336   -0.27749   
O  5.47736   3.25414   -1.58434    0.000825118 -0.602716   0.161642  
O  6.63615   1.53529   -1.04369    0.476043    -0.595708   0.0770046 
C  3.19756   2.14049   -0.832841   1.10768     -0.525964  -0.0173691 
C  2.02552   1.48808   -0.610942   0.924605     0.389283  -0.42956   
C -2.96267   0.932333   0.285168  -0.0468783    0.0898056  0.0538665 
C -4.23149   0.59964    0.649166  -0.856044    -1.5306     0.815135  
H -6.78899  -2.18398    2.57895    0.775879    -0.241112   0.199192  
H -6.19243  -0.596479   2.85446   -0.0635554    0.740046   1.64762   
H -4.99653  -1.91763    3.02815   -0.744937     0.176249  -1.31757   
H -7.29715  -0.117562  -0.171596   0.242246     0.57685    0.278567  
H -6.79601  -1.76503   -0.558363  -0.166043    -0.349795  -1.48754   
H -7.7583   -1.54718    0.817073  -0.726973     0.360109  -0.106526  
H -4.07112  -2.58082   -0.444967  -0.123992     0.134022   0.689873  
H -1.9137   -2.00265   -1.0567     0.0747559    0.598413   0.611552  
H -0.580386  1.52636   -0.770002  -0.27732     -0.218813  -0.0358784 
H  0.516928 -1.15299    0.212233  -0.920972    -0.208096   0.178575  
H  3.16832  -1.74162   -0.520092  -0.198406    -0.475871   0.0599923 
H  5.23193  -0.575689  -1.09514    0.623629    -0.237611   0.192908  
H  3.25092   3.20223   -0.869171   0.113394     0.523642  -0.108213  
H  1.16575   2.11436   -0.537963  -0.336103     0.0318628  0.138624  
H -2.70771   1.92326    0.507158   0.742008     1.26221    0.0613519 
H -4.80624   1.2888     1.24731   -0.271866     0.190613  -0.346066  
36
Energy=-231.070136318 Properties=species:S:1:pos:R:3:forces:R:3
C  0.338309  -2.43644    5.04538   0.384027    0.0384996  -0.756381  
N -0.0429427 -1.09184    4.68461  -0.480926    0.518371    1.72806   
C  0.28434    0.0163257  5.51933   1.33655    -0.937606    0.773429  
C -0.493521  -0.768564   3.45454  -0.875995   -0.172484   -3.38951   
C -1.86865   -0.665443   3.17956  -0.270898    0.731248    0.861444  
C -2.42741   -0.523341   1.92925  -0.351626    0.649672   -1.23189   
C -1.57371   -0.482695   0.82213   2.00598     1.27343    -2.0071    
C -1.46439   -0.317367  -0.719244 -4.39278    -0.00202631  1.00829   
C -1.20386    0.739062  -1.53275   0.548982   -1.18154     1.64592   
C -1.65247    0.817796  -2.88407  -0.512027   -1.19786    -1.53104   
C -2.45496   -0.17956   -3.5986    1.01896     2.15553     0.4759    
C -2.8902     0.102418  -4.87844   0.353805    1.23448     0.604668  
C -2.50205    1.31086   -5.49716   0.00434855 -0.250042    0.542395  
N -2.93203    1.62871   -6.81336   0.894974    0.297948   -1.08209   
O -2.0831     2.08118   -7.58049  -0.392967   -0.124626    0.657741  
O -4.07769    1.439     -7.13467  -0.612082   -0.308508    0.139969  
C -1.69379    2.2464    -4.84335  -0.548759   -1.0612     -0.863951  
C -1.2925     1.98038   -3.57183  -0.0340916  -0.127667    0.295125  
C -0.216868  -0.482434   1.07952   0.684683   -0.278122    1.4524    
C  0.33745   -0.601739   2.3171   -0.171265   -1.37444     1.81325   
H  1.09777   -2.76699    4.30857   0.309836   -0.151463    0.707512  
H -0.53159   -3.00757    4.7977   -0.669645   -0.912189    0.193605  
H  0.628298  -2.63938    6.11105  -0.171144    0.69993    -1.18731   
H -0.269735   0.939268   5.45686  -0.290333   -0.14183    -0.494949  
H  0.190638  -0.419398   6.48493  -0.279709    0.272663    1.47298   
H  1.35397    0.168041   5.40472   0.564199    0.96274    -0.0454861 
H -2.57799   -0.518035   3.99976   0.388306   -0.563035   -0.00944775
H -3.50833   -0.318343   1.88848   0.588429   -0.397629   -0.362903  
H -2.16201   -1.06005   -1.11862   0.329803   -0.0695178  -0.451241  
H -0.53063    1.52487   -1.18641  -0.428915   -0.0268633  -0.0270157 
H -2.75397   -1.08828   -3.13298  -0.0249042  -0.315394    0.258412  
H -3.61346   -0.519438  -5.34346  -0.164484   -0.481568   -0.503133  
H -1.37828    3.12087   -5.36027   0.0604913   0.453182   -0.259385  
H -0.693979   2.73735   -3.11847   0.306781    0.166008    0.570652  
H  0.485664  -0.473105   0.303264  0.688216    0.195146   -1.15176   
H  1.38949   -0.822216   2.40455   0.204181    0.426754    0.152838  
36
Energy=-232.329788437 Properties=species:S:1:pos:R:3:forces:R:3
C -6.702     0.825074  1.04673     -0.406055   -0.676309   0.0264552  
N -6.09914  -0.176337  0.194913    -0.724133    0.289106   1.20574    
C -6.88531  -1.03201  -0.624719     0.509889    0.448426  -0.790094   
C -4.76588  -0.132732 -0.00786869   3.34898     0.512272  -0.276343   
C -3.88455  -0.948725  0.72333     -0.354181   -1.22877   -0.0799722  
C -2.51136  -0.848649  0.720932     0.303403   -0.450234  -0.447181   
C -1.92043   0.147341 -0.0632662    0.735748   -0.394358  -0.684826   
C -0.504118  0.375668 -0.303798     0.659727   -0.231633   1.52521    
C  0.475509 -0.463193  0.123235    -1.08977     0.385018  -0.733638   
C  1.86605  -0.17308  -0.000800222  1.32179     1.12311   -0.720915   
C  2.45749   1.04439  -0.564024    -0.215186   -2.14768    1.30108    
C  3.82792   1.20753  -0.516773    -0.167188   -1.16515    0.743024   
C  4.6357    0.17628   0.0103129   -0.890344    0.0616782  0.01137    
N  6.04931   0.300924  0.0747201    1.33243     0.327709  -1.34462    
O  6.67095   0.219184 -0.983943    -0.68548     0.066233   0.639309   
O  6.58138   0.486113  1.13979     -0.122589   -0.0862696  0.53771    
C  4.08528  -1.01123   0.503106     0.744918    1.18917   -0.642063   
C  2.73355  -1.15621   0.484082    -0.327482    0.140302  -0.049562   
C -2.76261   0.893197 -0.864324    -0.508398    0.329904   0.202721   
C -4.11921   0.78126  -0.878821    -1.45777    -0.0724404  1.52229    
H -6.42087   0.620889  2.09945      0.279571    0.608431  -0.391934   
H -7.72105   0.506283  0.982158    -1.08542     0.461973   0.201322   
H -6.63066   1.90975   0.765116     0.341904   -0.969302   0.121849   
H -7.56151  -1.7139   -0.134309    -0.0484928  -0.237916   0.422748   
H -7.41295  -0.36863  -1.26702     -1.3111      0.32992   -0.934447   
H -6.19353  -1.54243  -1.28893     -0.00179557 -0.533823   0.147512   
H -4.26101  -1.84894   1.21882     -0.316695    0.601476   0.174982   
H -1.95419  -1.64583   1.23683     -0.0790865   0.828329  -0.131114   
H -0.168709  1.36325  -0.635345    -0.568218   -0.419314  -0.167638   
H  0.205911 -1.45682   0.48477      0.168036    0.376171  -7.81463e-05
H  1.85116   1.82567  -0.956378    -0.296265    0.230549  -0.117495   
H  4.26019   2.14752  -0.752579     0.351402    0.410965  -0.456493   
H  4.72838  -1.78711   0.843536     0.315769   -0.33864    0.270272   
H  2.37106  -2.07353   0.888904    -0.552756   -0.337289   0.121833   
H -2.39834   1.66957  -1.46497      0.918033    0.797605  -0.78665    
H -4.70657   1.54976  -1.35575     -0.123203   -0.22922   -0.420369   
36
Energy=-230.114219794 Properties=species:S:1:pos:R:3:forces:R:3
C -3.24795   -5.17324  -0.618998  -0.724202  -0.316853  -0.236489   
N -4.04158   -3.96516  -0.549632   0.81651   -1.94379    0.243643   
C -5.40588   -4.01044  -0.146267  -0.203327   0.778004  -0.939451   
C -3.39991   -2.77852  -0.576684   1.91458    2.82552    0.0589685  
C -3.26452   -2.0436   -1.76782   -1.14819    0.115553  -0.257582   
C -2.4788    -0.925326 -1.93456    0.535355   1.36927   -0.0136073  
C -1.73725   -0.46684  -0.84092    1.76904    0.902458   3.50419    
C -0.58989    0.485654 -0.323454  -1.04931    2.21541   -3.95878    
C -0.209312   1.20786   0.762501  -0.13278   -2.55009    2.18707    
C  0.762535   2.27761   1.0155     0.298298   0.971341  -1.09186    
C  1.64733    2.72497   2.09544   -1.48886   -0.74727   -2.15431    
C  2.36888    3.89086   1.9311    -0.679333  -0.317628  -1.28175    
C  2.19321    4.6612    0.760836  -0.0786085 -0.395775   0.300492   
N  2.91392    5.87141   0.575562   0.132877   0.429092  -1.24821    
O  3.08578    6.2454   -0.583959  -0.158363  -0.300506   0.602308   
O  3.30254    6.49084   1.53318    0.209223   0.0433835  0.707246   
C  1.31282    4.26997  -0.252996   0.789941   0.61648    0.926206   
C  0.62703    3.10565  -0.102618   0.633128   0.633569  -0.108224   
C -1.93343   -1.11526   0.362547  -1.16836   -1.68016    0.320471   
C -2.72632   -2.20845   0.533911  -0.482148  -1.86267   -0.858081   
H -3.168     -5.47958  -1.6814     0.682819   0.168921   0.324936   
H -3.95984   -5.85506  -0.203585   0.0779974 -1.19453    0.47526    
H -2.28038   -5.25255  -0.0546885 -0.818984   0.546842  -0.621543   
H -5.77099   -4.87925   0.377736   0.26804   -0.291886   0.0242729  
H -5.56999   -3.12639   0.421668  -0.428056   0.682085   1.02678    
H -5.94516   -3.82928  -1.07181   -0.985218  -0.444299  -0.228832   
H -3.93908   -2.23868  -2.60718    0.402164  -0.475189   0.245396   
H -2.58387   -0.381657 -2.88612    0.536443  -0.247442   0.512163   
H -0.295184   0.899646 -1.29273    1.11327    0.261232   0.104292   
H -0.487885   0.859447  1.75834   -0.624591  -0.401279  -0.000421342
H  1.7863     2.14375   2.9757    -0.0415146 -0.407013   0.317809   
H  3.14193    4.13883   2.61445    0.219317   0.38628    0.529894   
H  1.16723    4.90244  -1.09575    0.0554519  0.332163  -0.431741   
H -0.0146158  2.85022  -0.914905  -0.353952  -0.263626  -0.114027   
H -1.40101   -0.843122  1.22201    0.549371   0.472625   0.875606   
H -2.64282   -2.78307   1.4427    -0.438018   0.0897779  0.257893   
36
Energy=-230.319134014 Properties=species:S:1:pos:R:3:forces:R:3
C -3.62221   -0.232308   -5.15601   0.824736  0.171307   0.13386  
N -4.11547   -0.665787   -3.87071  -0.989638 -1.33309   -1.55987  
C -5.08854   -1.70724    -3.82316  -0.920347  1.19187   -0.597876 
C -3.46252   -0.385206   -2.72374   2.41448   0.828417   2.39753  
C -3.85004    0.687544   -1.90138  -1.14528  -0.370436   0.0574914
C -3.14442    1.16306    -0.818944  0.637163  0.0983871  1.37945  
C -1.93175    0.546115   -0.494955  2.65659  -2.43653    0.699073 
C -0.661802   0.525796    0.425061 -2.28092   3.23743    2.49916  
C -0.0924826 -0.319687    1.32325  -2.41459  -0.897053  -2.03475  
C  0.654504  -0.0890837   2.52597   0.748827  2.26692    1.97936  
C  0.110873   0.156206    3.86521   1.52823  -0.544552  -2.25652  
C  0.969811   0.5341      4.8783    1.12949  -0.495973  -0.965335 
C  2.33732    0.740176    4.59324  -0.876099 -0.245277  -0.645437 
N  3.2413     1.15325     5.60825   1.12915  -0.771716   1.40517  
O  3.82646    0.27362     6.23891  -0.642611  0.499858  -0.646896 
O  3.4213     2.3299      5.79499  -0.194381  0.416997  -0.174799 
C  2.85693    0.558935    3.30749  -0.355914  0.385946   1.68961  
C  2.01498    0.156571    2.31867  -0.511621 -0.350172  -0.054919 
C -1.58369   -0.570803   -1.22886  -0.951114 -0.67528   -1.58284  
C -2.29111   -1.05497    -2.28633  -0.931153  0.70729   -1.83143  
H -2.52864   -0.0715865  -5.071    -0.267446 -0.492151  -0.473261 
H -4.02586    0.755197   -5.23444  -0.369322  0.963219  -0.813715 
H -3.91937   -0.830822   -6.05845   0.405413  0.261859   1.21974  
H -4.81063   -2.74696    -3.89005   0.517363 -0.367953  -0.133181 
H -5.62694   -1.51397    -2.92662  -0.587233 -0.400219   1.07667  
H -5.7777    -1.41241    -4.60954  -0.382102 -0.666369  -0.427392 
H -4.85881    1.10283    -1.98812   0.417074  0.0151149 -0.527056 
H -3.64401    1.91871    -0.193254  0.700584 -0.191813  -0.318917 
H -0.545529   1.59234     0.641163  0.732976  0.0972787  0.46432  
H -0.188103  -1.39665     1.17594  -0.491897 -0.0899085 -0.180705 
H -0.917846  -0.00395477  4.08445  -0.461185 -0.0769505 -0.13383  
H  0.63382    0.543353    5.88482  -0.227706  0.36113    0.556934 
H  3.88137    0.77472     3.11932   0.531816  0.0270207 -0.0774765
H  2.47076    0.0176332   1.36488  -0.160879 -0.130661  -0.645537 
H -0.682494  -1.07603    -1.05916   1.02958  -0.55894    0.440401 
H -1.83362   -1.7823     -2.93806  -0.242055 -0.434996   0.0829784
36
Energy=-231.683650833 Properties=species:S:1:pos:R:3:forces:R:3
C -3.27615   -2.07819   4.96426   -1.11469   -0.473648   0.279933  
N -3.49081   -2.49474   3.5944     1.03532   -1.36635    0.622635  
C -4.42467   -3.50825   3.24199   -0.529716   0.87209   -0.00119387
C -2.90591   -1.80447   2.5934     1.81782    2.086     -2.12915   
C -1.6674    -2.19744   2.0559    -0.0887093 -1.0916    -0.216238  
C -0.9096    -1.46488   1.17003    0.065712   0.187971  -1.08764   
C -1.38967   -0.216511  0.761049  -0.880865   0.344841  -1.23314   
C -0.99289    0.759882 -0.28292    2.9091    -0.877952  -0.140518  
C -0.475818   0.415386 -1.49109   -0.654763  -0.665003   1.58502   
C  0.282071   1.26661  -2.34203    0.936709   2.38762   -0.322383  
C  1.20465    2.30479  -1.87268   -1.32998   -1.62298   -1.51433   
C  1.87565    3.07499  -2.80192   -0.519109  -0.989424  -0.911788  
C  1.61363    2.89467  -4.17765   -0.40947   -0.390585   0.902866  
N  2.26974    3.68851  -5.15613    1.6231    -0.0615069 -1.07189   
O  3.28674    3.22623  -5.67181   -0.823382   0.138571   0.580601  
O  1.8014     4.75569  -5.46197   -0.369768   0.296253   0.172852  
C  0.696867   1.94214  -4.63397    0.983339   1.27703    0.33116   
C  0.0607916  1.16376  -3.71849    0.0959368 -0.362073   0.504198  
C -2.64897    0.142571  1.19979   -0.283909  -0.198509   0.883525  
C -3.40871   -0.590382  2.05926    0.284773  -1.05782    1.93597   
H -3.69436   -2.89197   5.59021    0.803265   0.303426  -0.021222  
H -4.00415   -1.29727   5.03082   -0.322419   1.3085     1.03258   
H -2.28421   -1.69701   5.32715   -0.738951  -0.806246  -0.877212  
H -4.11764   -4.53759   3.33635    0.372575  -0.393805  -0.00966861
H -5.25929   -3.30099   3.86767   -1.2337    -0.495802   0.765297  
H -4.78308   -3.2739    2.24355    0.179148  -0.364302  -0.345661  
H -1.31529   -3.22429   2.19455   -0.129092   0.378301   0.587856  
H -0.0311115 -1.96594   0.734965  -0.270057   0.725038   0.264883  
H -0.755105   1.77113   0.0614258 -0.511105  -0.25048   -0.0181046 
H -0.660208  -0.585936 -1.88358    0.0147405  0.194911   0.163983  
H  1.40861    2.43904  -0.837135  -0.0258974 -0.108143   0.448402  
H  2.67342    3.70387  -2.49514    0.252051   0.643536   0.146452  
H  0.486418   1.87124  -5.67423   -0.0455377 -0.0945525 -0.521364  
H -0.612152   0.444072 -4.12588   -0.441061  -0.485157   0.184674  
H -3.06927    1.06905   0.952415  -0.266374   1.22125   -0.705823  
H -4.26769   -0.133567  2.52457   -0.385031  -0.209401  -0.265555  
36
Energy=-231.10364644 Properties=species:S:1:pos:R:3:forces:R:3
C -0.463411    3.6586     4.44921     0.145332   0.663797  -0.842863 
N -1.56762     3.40186    3.55179     0.149735   1.43974    1.62038  
C -2.60372     4.37371    3.44306    -0.782382  -0.999481   1.00764  
C -1.52357     2.40634    2.64207     0.809775  -2.57844   -2.12402  
C -2.05758     1.1351     2.9178     -0.963309   0.377586   0.428313 
C -1.90069     0.0130894  2.13539    -0.187438  -0.802051  -1.14809  
C -1.14318     0.121653   0.964679    0.0292575  0.582576  -2.48034  
C -0.699832   -0.621481  -0.307909   -1.75244   -3.02321    1.88793  
C -1.35794    -0.852791  -1.47371     1.27494    1.80231    1.3429   
C -0.991721   -1.88179   -2.40605     1.42047   -1.12091   -1.06597  
C  0.31354    -2.4927    -2.675      -2.61643    0.486743   0.380638 
C  0.381588   -3.58466   -3.51756    -1.47289    0.0819835  0.0956346
C -0.790414   -4.04996   -4.15294     0.241277   0.81981    0.623316 
N -0.747935   -5.15561   -5.04392    -0.203433  -1.92679    0.0724275
O -1.02842    -6.2628    -4.58639     0.187312   0.990512  -0.104239 
O -0.470748   -4.97102   -6.20188     0.178965   0.383788  -0.27298  
C -2.03245    -3.44215   -3.94343     1.39276   -0.733655  -0.555844 
C -2.10196    -2.38673   -3.08913     0.246859   0.282829   0.181444 
C -0.694439    1.38308    0.625982    0.0241817  1.07218    0.899603 
C -0.866747    2.49776    1.38814     0.25632    0.646142   2.12947  
H -0.297664    4.75307    4.38919    -0.0340577 -0.366563   0.74428  
H  0.360907    3.23987    3.91123     1.07974   -0.501878   0.177633 
H -0.46521     3.26157    5.49958    -0.554855   0.373246  -0.887814 
H -2.36515     5.40813    3.25393     0.507897   0.278121  -0.0338252
H -3.26574     3.99408    2.70235    -0.623197   0.072019  -0.94905  
H -3.14863     4.23878    4.37318    -0.537337   0.909144   0.494815 
H -2.79579     1.01668    3.71695     0.636652   0.241456   0.159911 
H -2.49245    -0.872852   2.41288     0.705818   0.238476  -0.289998 
H  0.00194461 -1.40236    0.00108389  0.268681   0.155033  -0.385307 
H -2.08594    -0.121558  -1.82869    -0.152826  -0.444122   0.294212 
H  1.19737    -2.14816   -2.19321     0.25189    0.285161   0.281833 
H  1.27792    -4.14851   -3.58629     0.591568  -0.153454  -0.356546 
H -2.88364    -3.78701   -4.4801     -0.443788  -0.236812  -0.183214 
H -3.07685    -1.97631   -2.95527    -0.328394   0.463742   0.327371 
H -0.105276    1.54235   -0.224741    0.601516  -0.0801181 -1.25907  
H -0.292729    3.38303    1.16484    -0.348169   0.321099  -0.210578 
36
Energy=-230.6470415 Properties=species:S:1:pos:R:3:forces:R:3
C -3.78549  -4.97136  -1.48122   0.94149    0.127322   0.167919 
N -3.63469  -4.27133  -0.227503 -0.853112  -0.635797   0.470452 
C -3.81005  -4.94271   1.019    -0.551068  -1.7721    -0.847698 
C -3.07256  -3.048    -0.137551  1.62601    3.08219   -0.832446 
C -3.85547  -1.88043  -0.104785 -0.722887  -0.332398   0.777573 
C -3.37787  -0.592458 -0.198178  0.712373   1.18297    0.455314 
C -1.99971  -0.405336 -0.345939  2.51028    0.25122    1.18913  
C -0.860703  0.637668 -0.420931 -2.82401    3.15096    0.399817 
C -0.118115  1.24456   0.541337  0.889812  -3.07827   -0.270272 
C  0.758725  2.41463   0.488656  0.750451   1.34985   -0.698393 
C  2.19599   2.70316   0.471995 -2.75435   -0.23277   -0.12782  
C  2.61508   4.01452   0.364188 -1.41619    0.0659064 -0.157087 
C  1.65862   5.05295   0.338343 -0.118254  -0.447298   0.0320885
N  2.04177   6.41743   0.242735  1.63807    0.183696   0.169238 
O  3.20878   6.7034    0.507696 -0.578496  -0.335867  -0.116988 
O  1.22416   7.23308  -0.100764 -0.595483   0.299978  -0.125119 
C  0.286289  4.79187   0.4057    1.35387    0.419118   0.191413 
C -0.124689  3.49801   0.480277  0.256241   0.246177  -0.161587 
C -1.20578  -1.53346  -0.280452 -0.540972  -1.40391   -0.0779425
C -1.67514  -2.80622  -0.166996 -1.54626   -1.32399   -0.964022 
H -2.7771   -5.34455  -1.75107  -0.446727  -0.717494  -0.189915 
H -3.96692  -4.18141  -2.1793   -0.468966   0.354112  -0.770497 
H -4.59174  -5.74716  -1.57612   0.875012   0.778959   0.624107 
H -3.47158  -4.51861   1.95083   0.344941   0.450341  -0.344412 
H -4.86311  -5.09103   1.02843  -1.40699   -0.318246   1.02983  
H -3.40843  -5.93754   0.847836  0.518979  -0.511623   0.681781 
H -4.91087  -1.94078   0.178211  0.221014  -0.349831  -0.563921 
H -4.09965   0.219316 -0.018909  0.621993  -0.211876  -0.438426 
H -1.06958   1.24325  -1.30827   0.64844   -0.0029349 -0.180129 
H  0.109967  0.701584  1.45995  -0.516931  -0.240561   0.0976646
H  2.91889   1.92264   0.485312  0.16284   -0.4733    -0.0237017
H  3.63558   4.23275   0.171772  0.608403   0.242345   0.22712  
H -0.402031  5.60224   0.437001 -0.295206   0.444727  -0.0906517
H -1.18146   3.3599    0.510779 -0.441259  -0.437282   0.029457 
H -0.167307 -1.4775   -0.401466  1.31111    0.382476  -0.0249519
H -1.00797  -3.63276  -0.353474  0.0858414 -0.186789   0.463075 
36
Energy=-230.354879648 Properties=species:S:1:pos:R:3:forces:R:3
C -4.93516   -1.09803   -4.13611  -0.205544   -1.01234   -0.312957  
N -5.01639   -1.41048   -2.72493  -1.78642     0.765902  -1.82702   
C -5.92949   -2.40123   -2.26863   0.00773012  0.585561   1.08291   
C -4.0899    -0.916324  -1.87757   2.48229     1.29415    1.73719   
C -4.30251    0.282848  -1.1747   -0.983987   -0.28044    0.450514  
C -3.35622    0.957621  -0.436524  0.955362    0.349139   1.07149   
C -2.06371    0.427177  -0.371697  2.67723    -2.11727    0.821825  
C -0.595391   0.587989   0.150016 -1.64129     3.51824    2.4355    
C  0.222932  -0.0602821  1.01939  -0.474048   -1.88052   -2.69321   
C  1.48175    0.341728   1.64832   1.17382     1.08175    0.395525  
C  2.91089    0.0378898  1.52802  -2.59083     0.873685   0.359544  
C  3.80905    0.709977   2.33334  -1.26054     0.670596   0.176078  
C  3.33272    1.62433    3.29816  -0.285477   -0.290913  -0.240073  
N  4.21755    2.32428    4.16123   1.54261    -0.209713  -0.497412  
O  5.42612    2.19943    3.96711  -0.644703   -0.0752787  0.00773623
O  3.7573     3.01833    5.03199  -0.380606    0.327583   0.4612    
C  1.96747    1.88325    3.45641   1.33938    -0.424662   0.157743  
C  1.08743    1.24352    2.64104   0.356181    0.216053   0.0373223 
C -1.86142   -0.799842  -0.972342 -1.24389    -0.905791  -1.09495   
C -2.80192   -1.47859   -1.68498  -1.56        0.294051  -1.62449   
H -5.82635   -1.57373   -4.59265   0.283402    0.858846   0.0114818 
H -4.1246    -1.73567   -4.42011   1.07015    -0.117098  -1.34438   
H -4.7409    -0.0569904 -4.50951  -0.480391   -0.811351   0.930304  
H -6.57749   -2.87148   -2.99091   0.0650373   0.242874  -0.27933   
H -5.34156   -3.12462   -1.75671   0.413431   -1.35351    0.361826  
H -6.48419   -1.90783   -1.47545  -0.966574   -0.147125   0.212472  
H -5.32046    0.66116   -1.03953   0.255045   -0.0754212 -0.62661   
H -3.71023    1.8076     0.167033  0.592486   -0.243328  -0.448755  
H -0.466861   1.67371    0.100804  0.931016    0.0732351 -0.11575   
H  0.132887  -1.14211    1.13     -0.553425   -0.0894808  0.0199588 
H  3.27331   -0.64604    0.798038 -0.0276545  -0.310769  -0.393077  
H  4.85059    0.639302   2.1429    0.623324   -0.239847   0.193082  
H  1.64278    2.53829    4.22904  -0.0890753   0.411613   0.331729  
H  0.0627302  1.49417    2.79575  -0.57314    -0.108649  -0.213784  
H -0.91761   -1.25296   -0.983204  1.14905    -0.448865   0.206     
H -2.49735   -2.30607   -2.30591  -0.169958   -0.420885   0.250368  
36
Energy=-233.072691897 Properties=species:S:1:pos:R:3:forces:R:3
C -4.10255   -3.31623   3.67199  -0.270437    0.348634   0.100129 
N -4.53295   -2.18814   2.88309  -1.68189    -0.434324   3.33625  
C -5.96791   -2.02266   2.75352   0.346935   -0.0945974 -0.727168 
C -3.67042   -1.57511   2.04487   1.06941     1.04792   -1.92728  
C -2.91969   -0.436997  2.39938  -0.97392    -0.277183   0.454146 
C -2.0094     0.123768  1.56646   1.00542     0.80781   -1.2487   
C -1.83864   -0.323116  0.240726 -0.292896   -0.391668   0.907215 
C -0.909507   0.181971 -0.73272   0.00243054  0.106534  -0.381656 
C  0.0843389  1.07377  -0.539803 -0.106964   -0.472042   0.39524  
C  1.03351    1.57763  -1.50236  -0.410703   -0.269024  -0.0616454
C  1.11585    1.09962  -2.8191   -0.493691   -0.134214   0.475133 
C  2.01453    1.65708  -3.67424  -0.108438   -0.332153  -1.33986  
C  2.87399    2.6521   -3.28232   0.344401    0.604399   0.823401 
N  3.80591    3.18625  -4.22131  -0.0730942  -0.441719  -0.184366 
O  3.9462     2.59502  -5.2845    0.0234138   0.479932   0.470176 
O  4.40257    4.18301  -3.87854   0.320044    0.24382   -0.27789  
C  2.82238    3.1496   -1.97344   0.0972276  -0.0175745 -0.162582 
C  1.88492    2.60805  -1.11561   0.490221    0.915947   0.666616 
C -2.64981   -1.40995  -0.112157  0.858121    0.280623  -1.57777  
C -3.53641   -2.02066   0.713254  0.527113    0.0953338  1.2249   
H -3.89712   -4.13977   3.02149   0.170852   -1.0157    -0.404098 
H -4.84646   -3.62469   4.42144   0.164145    0.309949  -0.367797 
H -3.19739   -3.05621   4.17964   0.692999    0.104815   0.464196 
H -6.15411   -2.47102   1.78586  -1.20788    -0.208363  -0.367868 
H -6.56923   -2.49052   3.55591   0.685894    0.175808  -0.474891 
H -6.21491   -0.964805  2.69618  -0.0529982   0.145052   0.0802692
H -3.12391    0.131019  3.29121  -0.0152052  -0.523313   0.529945 
H -1.4342     0.983729  1.90529  -0.155434   -0.140391  -0.0608042
H -1.12159   -0.24628  -1.71235   0.298377    0.291582   0.0145794
H  0.266878   1.39759   0.479406 -0.114825    0.167825  -0.0712433
H  0.441727   0.321697 -3.14543   0.0985765   0.0370103 -0.0325788
H  2.06434    1.40499  -4.7302   -0.0882019  -0.323062   0.177755 
H  3.51404    3.93785  -1.6689   -0.335382   -0.293798  -0.0999031
H  1.79818    3.05398  -0.108864  0.044884   -0.461738  -0.573758 
H -2.52216   -1.80242  -1.12874  -0.126217    0.0835311  0.307024 
H -3.94622   -2.94314   0.386579 -0.732298   -0.415654  -0.0851197
36
Energy=-232.561062717 Properties=species:S:1:pos:R:3:forces:R:3
C  1.89432    4.74042   0.463646  -0.274122   -0.519567  -0.28732   
N  0.520666   4.53782   0.854114   1.20889     2.56721   -1.20997   
C -0.0433132  5.53714   1.74108    0.014126   -0.692218   0.140187  
C -0.0466536  3.32269   0.699251  -1.376      -2.16265    0.393009  
C -0.797898   2.9554   -0.434453   0.0597499   1.15509    0.46028   
C -1.30274    1.70876  -0.601331  -0.75108    -1.66361    0.00826848
C -1.21206    0.727701  0.406515   1.16941     0.914367  -0.971994  
C -1.58651   -0.660568  0.267558  -1.18768    -0.810668   0.27654   
C -1.74227   -1.43594  -0.825503   1.18903     1.24324   -0.554037  
C -2.18936   -2.79698  -1.06898   -0.316505   -0.38092    1.4655    
C -1.3855    -3.86527  -1.49515    0.173132    1.23688    0.051318  
C -1.89846   -5.12486  -1.49579    0.565495   -1.21523   -0.366628  
C -3.19393   -5.38497  -1.12644   -1.16764     0.735131   0.459838  
N -3.68814   -6.72266  -1.17077   -0.23972    -0.244368   0.668898  
O -4.37388   -7.10655  -0.231622   0.264338    0.224661  -0.707658  
O -3.3636    -7.3855   -2.13116   -0.0438632  -0.259925   0.0121362 
C -4.02587   -4.34113  -0.700265  -0.00907651 -0.425861  -0.143699  
C -3.49336   -3.06708  -0.665384  -1.03799     0.0679618  0.536179  
C -0.523852   1.14066   1.55524   -0.625796   -1.84364    0.467901  
C  0.0313362  2.36567   1.73256    0.295482    0.419055  -1.22495   
H  1.99141    5.71665   0.0380721  0.173955    0.675495  -0.461767  
H  2.2621     3.99429  -0.256253  -0.398261    0.165496   0.223669  
H  2.50499    4.695     1.34096    0.853899   -0.0909022  0.687175  
H -0.284179   4.94783   2.61673   -0.291185    0.519711   0.908809  
H  0.621055   6.38958   1.97824   -0.198407   -0.782328  -0.251548  
H -0.969834   5.91711   1.31618   -0.151723    0.210327  -0.0729994 
H -1.12956    3.6766   -1.16219    0.627053    0.3744    -0.159593  
H -1.84859    1.47136  -1.51285    0.0845383   0.0184752  0.172137  
H -1.85328   -1.00657   1.26614   -0.0272312  -0.674544  -0.250224  
H -1.3892    -1.03549  -1.76993    0.150175    0.489469  -0.0958435 
H -0.361458  -3.67845  -1.78242    0.0061266  -0.0270489  0.0401578 
H -1.30463   -6.00744  -1.71825    0.171768    0.304512  -0.233463  
H -5.05719   -4.55687  -0.413395   0.421742    0.122054  -0.0527062 
H -4.12899   -2.26042  -0.258951   0.511024   -0.411861  -0.390354  
H -0.40925    0.392109  2.34915   -0.00984112  0.257589  -0.189882  
H  0.682484   2.48696   2.56135    0.166184    0.504225   0.652633  
36
Energy=-229.769378465 Properties=species:S:1:pos:R:3:forces:R:3
C -5.63107   2.83672   -2.24492    0.356832   -0.322744   0.262388 
N -5.3245    2.53742   -0.867645  -1.93973     0.226983   0.191772 
C -5.71698   3.49375    0.151012   0.0380967   0.0543881 -0.98584  
C -4.39805   1.59938   -0.577546   2.20201    -1.53448    0.936443 
C -4.71319   0.251064  -0.318161  -0.439108    1.14869    0.259568 
C -3.76304  -0.689263  -0.0949482  2.5238     -2.07218    0.678572 
C -2.39749  -0.357168   0.0119423  3.29001     3.78534   -0.442327 
C -0.771509 -0.685284  -0.045732  -2.82745    -4.93724    0.997607 
C  0.483247 -0.375603   0.341473  -2.58377     1.21569   -0.919911 
C  1.64065  -1.24045    0.4598     0.206704   -0.779422  -0.141951 
C  2.41014  -1.80964   -0.566344  -1.05066     0.818449   0.0664571
C  3.46034  -2.61137   -0.243849   1.06707    -0.543063  -0.783288 
C  3.77405  -2.9144     1.05695   -0.477544    0.268626   1.30563  
N  4.87101  -3.78287    1.33638    0.379752    0.282549   0.485195 
O  5.50053  -3.59042    2.36899   -0.424953   -0.283656  -0.586398 
O  5.10963  -4.63239    0.506675   0.262983   -0.187617   0.0497934
C  3.02362  -2.36733    2.10619    0.335207   -0.1492    -0.108441 
C  1.97943  -1.52428    1.77924    0.133151    0.201839   1.12476  
C -2.11658   1.00268   -0.176878   0.226262    0.936193   0.210655 
C -3.04035   1.95882   -0.446626  -1.18222    -0.257781  -0.848807 
H -6.69202   2.9156    -2.35325   -0.861822   -0.0343355 -0.269049 
H -5.25032   2.08665   -2.95389   -0.0590776   0.0987653  0.560228 
H -5.19793   3.7842    -2.48846    0.411427    0.843027  -0.557124 
H -6.41545   4.09013   -0.422173  -0.481733    0.503066   0.623284 
H -6.17518   3.075      1.06697    0.212477   -0.112744  -0.660551 
H -4.87556   4.12361    0.431468   0.212533    0.198206   0.281635 
H -5.72341  -0.0799573 -0.146119  -0.29626     0.221737  -0.547291 
H -4.06287  -1.723      0.0683704  0.00945865  0.087379  -0.0271012
H -1.07753  -1.71075   -0.25265    1.94894    -1.0017    -0.416163 
H  0.682072  0.661594   0.589792   0.154472    0.120131   0.367638 
H  2.18072  -1.57555   -1.59525   -0.0047724  -0.0367765  0.0158407
H  4.1555   -3.00416   -0.981087  -0.352631    0.0149424 -0.192345 
H  3.27729  -2.6185     3.1382    -0.11296     0.156306  -0.403275 
H  1.43845  -1.03768    2.61019    0.156972   -0.365746  -0.640406 
H -1.05941   1.29227   -0.129098  -0.884888    0.53568    0.0112424
H -2.67944   2.90818   -0.753326  -0.148567    0.900689   0.101556 
36
Energy=-231.51226054 Properties=species:S:1:pos:R:3:forces:R:3
C -4.05007    2.28479  -4.18282   0.384764  -0.645467  -0.170395  
N -2.6752     1.86275  -4.29249  -0.564197   0.808406  -1.13663   
C -2.16502    1.536    -5.61176  -0.482595   0.289514   0.0515131 
C -2.02644    1.40515  -3.20066   1.35833   -1.4104     2.00056   
C -1.2191     2.21721  -2.3801   -0.0158871 -0.0211166 -1.43013   
C -0.63027    1.75431  -1.25058   1.09626   -1.08567    1.83701   
C -0.688126   0.394553 -0.884313 -3.73563    0.360339   1.01402   
C -0.605029  -0.272414  0.495643  2.63536    0.71536   -0.136759  
C -1.16956   -0.419801  1.71212  -1.54244    0.614669  -1.97369   
C -0.761292  -1.00722   2.97754   1.44201   -0.593817  -0.579235  
C -1.33662   -2.1273    3.5968   -0.38479    0.713923  -0.925088  
C -0.724279  -2.67644   4.67992  -0.381018  -1.14874    0.557022  
C  0.424095  -2.14886   5.21397   0.735733   0.859822  -0.208278  
N  1.01304   -2.75885   6.36138  -0.309162  -0.392079   0.0269907 
O  0.591567  -3.85756   6.70022   0.387392   0.608434  -0.0355091 
O  1.87862   -2.12548   6.9241    0.206134  -0.201451   0.29723   
C  1.0227    -1.02785   4.62375  -0.0891381 -0.0606411  0.41803   
C  0.420189  -0.492251  3.5021    1.08587    0.547137   0.159931  
C -1.43598   -0.407902 -1.75639   0.639324  -1.2337     0.968204  
C -2.07396    0.035036 -2.86865  -0.1053     1.2425     0.0514966 
H -4.12912    3.0363   -3.42614  -0.0778569  0.433564   0.60936   
H -4.74117    1.46169  -3.94809   0.016843  -0.0584834  0.0281203 
H -4.34253    2.71734  -5.11663  -0.242008   0.273499  -0.569515  
H -2.03534    2.53569  -6.00656   0.576662   0.0619064 -1.00516   
H -1.23477    0.939294 -5.66538  -0.582522   0.476718   0.48124   
H -2.94067    1.03616  -6.18785  -0.0124493 -0.296928  -0.24423   
H -0.912638   3.20669  -2.67458  -0.628279   0.302303  -0.17327   
H -0.0429015  2.43532  -0.637044 -0.167974  -0.0949479 -0.0192064 
H  0.41063   -0.606569  0.283928  0.49139   -0.904503   1.35884   
H -2.20679   -0.119024  1.81538  -0.317311   0.373262  -0.292765  
H -2.23657   -2.55895   3.18466   0.0102244 -0.0250339  0.00564705
H -1.05911   -3.59894   5.14679  -0.31263    0.172463  -0.138841  
H  1.9336    -0.611548  5.05899  -0.334618  -0.180597  -0.235595  
H  0.935482   0.344353  2.99765  -0.508347  -0.505991   0.263255  
H -1.52618   -1.46736  -1.4859   -0.0563569  0.319458  -0.0961326 
H -2.75638   -0.631296 -3.33332  -0.21579   -0.313705  -0.758033  
36
Energy=-230.1711585 Properties=species:S:1:pos:R:3:forces:R:3
C  2.18868    0.80135   4.66007     0.508432    0.302703  -0.437908  
N  2.3621     1.04522   3.24917     2.1463      0.237967   0.511922  
C  3.17451    2.18116   2.85306    -0.106828   -0.237037   0.656282  
C  1.51184    0.498637  2.35436    -1.96174    -0.64522   -1.85975   
C  1.75948   -0.719779  1.69202     0.596541    1.01538    0.552391  
C  0.862874  -1.2853    0.847559   -2.2909     -0.954774  -2.26266   
C -0.330479  -0.630861  0.48141    -2.06539     3.90417   -0.246601  
C -1.79551   -0.485584 -0.241122    2.07633    -4.87361   -1.36126   
C -2.42901    0.181751 -1.22783     1.76735     0.445192   2.07461   
C -3.55503   -0.232407 -2.04322    -0.650016   -0.621326  -0.00814389
C -4.9205    -0.236009 -1.71988     1.1598      0.391569   0.606853  
C -5.82071   -0.676491 -2.63928    -1.45138     0.224564  -0.160095  
C -5.43557   -1.1544   -3.8663      1.23803    -0.359188  -0.560194  
N -6.42641   -1.62754  -4.77734     0.229194   -0.447219  -0.545313  
O -6.16191   -2.61522  -5.45125    -0.201458    0.70752    0.403305  
O -7.45356   -0.987618 -4.8273     -0.288022   -0.18449   -0.0873965 
C -4.07988   -1.16979  -4.22013    -0.420851   -0.228702  -0.0714567 
C -3.16906   -0.688674 -3.29984     0.617861   -0.0384448 -0.929304  
C -0.519746   0.613743  1.09694    -0.184743    0.766225   0.190271  
C  0.337235   1.18428   1.98035     0.679611   -0.886173   1.06434   
H  1.33748    1.34799   5.00679    -0.725719    0.540462   0.647835  
H  3.06824    1.08603   5.25636    -0.160173   -0.0168514 -0.403779  
H  2.00089   -0.241315  4.80916    -0.0821594  -0.725089   0.0933817 
H  4.07108    1.96284   3.41924     0.815972    0.609885  -0.265302  
H  3.37925    2.30244   1.77248    -0.314493   -0.515047   0.680753  
H  2.74022    3.10158   3.23722    -0.0666258   0.489151  -0.0736487 
H  2.72415   -1.19809   1.71068     0.0952559  -0.0617428  0.668315  
H  1.09388   -2.24475   0.387911   -0.00129573  0.10962    0.023995  
H -2.03724   -1.51896   0.00738069 -1.58315    -0.049526  -0.456339  
H -2.07905    1.18425  -1.4503      0.248267    0.0482874 -0.30385   
H -5.24079    0.143411 -0.760958   -0.00933249 -0.072372   0.0047671 
H -6.89596   -0.615127 -2.49386     0.140421   -0.0470866  0.358182  
H -3.78223   -1.55704  -5.19682    -0.071834    0.192968   0.395037  
H -2.11083   -0.633998 -3.6114     -0.634867   -0.0938121  0.395084  
H -1.45289    1.13841   0.856693    0.674565    0.241315   0.428509  
H -0.0107605  2.03285   2.51367     0.277034    0.830728   0.27717   
36
Energy=-230.067348741 Properties=species:S:1:pos:R:3:forces:R:3
C -6.17813   -2.17218   -2.01525   0.645809     0.105256  -0.0743146 
N -5.84162   -0.964994  -1.30115  -2.36682     -0.32994   -0.901593  
C -6.62584    0.215005  -1.61518   0.392316    -0.418691   0.494672  
C -4.63284   -0.854015  -0.710464  2.5376       0.822929   0.859569  
C -4.39851   -1.16655    0.643036 -0.977266     0.441431  -0.859811  
C -3.16415   -1.11261    1.20006   3.14134      0.538854   1.13067   
C -2.04836   -0.623139   0.491625  1.23924      2.42545   -3.47154   
C -0.469529  -0.257467   0.265197 -0.382014    -2.00605    5.12359   
C  0.358138   0.804279   0.176275 -2.87208      0.136203   0.110186  
C  1.7038     1.06629    0.647015  1.07484     -1.39725   -0.130943  
C  2.01586    1.49345    1.94671  -1.14022     -0.214293  -0.654465  
C  3.3181     1.54404    2.33567   0.65032      0.375003   1.17521   
C  4.34623    1.22471    1.4852    0.110888    -0.449069  -1.39402   
N  5.69585    1.32015    1.93801   0.447871    -0.655233   0.0116828 
O  6.45133    0.393933   1.67158  -0.390346     0.725991   0.0489628 
O  5.98087    2.30763    2.57886   0.206185    -0.0342996  0.103988  
C  4.07078    0.799118   0.178932  0.378107     0.152842   0.299393  
C  2.74645    0.713288  -0.204175  0.474441    -0.379054  -0.838522  
C -2.32175   -0.248976  -0.830871 -0.0223776    0.306763  -0.736063  
C -3.53615   -0.334352  -1.42943  -0.865021    -1.24309    0.257195  
H -6.86517   -2.74399   -1.42825  -0.529134    -0.697062   0.429839  
H -5.30567   -2.79602   -2.25991  -0.111097     0.273893   0.173021  
H -6.66481   -1.89701   -2.92742  -0.270564     0.0297933 -0.753489  
H -6.50139    0.79478   -0.709401 -0.205785     0.780593  -0.121093  
H -6.34085    0.783833  -2.52045   0.123432    -0.221166   0.258212  
H -7.67014   -0.0789336 -1.69516  -0.0580666    0.0281418 -0.0679388 
H -5.20112   -1.33061    1.34205  -0.334454    -0.495107  -0.306286  
H -3.0363    -1.39624    2.24333  -0.0263207    0.0513787 -0.0991867 
H -0.157237  -1.19935    0.716159  1.5642       0.0786256 -0.165297  
H -0.0566779  1.72189   -0.227329 -0.445719     0.276493   0.0593868 
H  1.21798    1.74168    2.63071   0.0151425   -0.0397108  0.00161174
H  3.62522    1.76976    3.35341  -0.362203     0.22687   -0.0569056 
H  4.89573    0.552284  -0.492633 -0.362275     0.0272318  0.251681  
H  2.53219    0.307135  -1.20869   0.000270481  0.375739   0.653579  
H -1.46929    0.109809  -1.42108  -0.777526    -0.0133756 -0.158096  
H -3.56823   -0.199611  -2.4813   -0.502725     0.413913  -0.652884  
36
Energy=-232.963798553 Properties=species:S:1:pos:R:3:forces:R:3
C -5.32477   2.38836   3.16829    0.466438     0.300328   -0.232694  
N -5.13013   2.40372   1.73924   -2.02233      1.80982     1.17077   
C -6.28429   2.78663   0.947744   0.801246    -0.168665   -0.0943607 
C -4.09585   1.73237   1.18974    1.53833     -1.56298    -1.40533   
C -2.85193   2.32599   0.898489  -1.00949      0.567663    0.0516063 
C -1.80419   1.61924   0.409039   1.23615     -0.985357   -0.841245  
C -1.92607   0.263252  0.0445073 -0.355917     0.760106    0.886399  
C -0.875931 -0.591431 -0.439753   0.102759    -0.343897   -0.495595  
C  0.454656 -0.36849  -0.448584  -0.545037     0.241748    0.675609  
C  1.51058  -1.22141  -0.937687  -0.384359    -0.221089   -0.171722  
C  1.31621  -2.58019  -1.22923   -0.539198     0.652262    0.173245  
C  2.34759  -3.30532  -1.73926   -0.000450596 -1.29432    -0.725363  
C  3.58976  -2.76083  -1.94631    0.505678     1.25614     0.458157  
N  4.63689  -3.58199  -2.46088    0.870367    -0.0851394   0.203419  
O  5.61304  -3.78227  -1.7491    -0.692116     0.189476   -0.570695  
O  4.4807   -4.00042  -3.58674    0.108338    -0.269856    0.0191017 
C  3.82021  -1.4084   -1.66139    0.202012    -0.469293    0.045436  
C  2.76254  -0.663375 -1.17739    0.698821     0.864338   -0.0699512 
C -3.19461  -0.285743  0.275037   0.892636    -1.44661    -0.810889  
C -4.2485    0.383745  0.805545   0.564048     0.877643    0.832814  
H -6.37461   2.38483   3.37169   -0.659222     0.0771642   0.221924  
H -4.86049   3.24429   3.6802    -0.0312411   -0.00184656 -0.137526  
H -4.90376   1.48771   3.56353    0.349911    -0.618011    0.483045  
H -5.8786    2.7548   -0.0554821 -0.562191     0.0138521  -0.507449  
H -7.18995   2.16001   1.05464    0.419819     0.00436909  0.00471578
H -6.53661   3.81794   1.18461   -0.186675     0.123982    0.0391811 
H -2.70615   3.39282   0.916781  -0.276898     0.192705    0.666686  
H -0.855708  2.12366   0.232589  -0.199899    -0.0799335  -0.00399297
H -1.3159   -1.48894  -0.87443    0.467989    -0.0362594  -0.0529553 
H  0.810587  0.518569  0.0646521 -0.0257665    0.141255   -0.236685  
H  0.342587 -3.02229  -1.07859    0.105502    -0.0362295   0.0296178 
H  2.24046  -4.33214  -2.07871   -0.286962     0.0244775   0.301209  
H  4.81355  -0.98506  -1.82422   -0.444259    -0.0848837   0.0553325 
H  2.92889   0.417796 -1.02473   -0.207883    -0.704617    0.0422391 
H -3.31693  -1.34804   0.0294319 -0.0497299    0.325469    0.0596624 
H -5.08848  -0.192356  1.10242   -0.850428    -0.0138112  -0.0637126 
36
Energy=-231.272442824 Properties=species:S:1:pos:R:3:forces:R:3
C -6.15917    1.84123  -1.6805     0.332683   -0.420954    0.145937 
N -5.46064    0.75046  -2.31512   -0.698459    0.424848   -1.08222  
C -6.23479   -0.23637  -3.04581   -0.255456    0.756328    0.384242 
C -4.20291    0.448443 -1.92874    2.46687    -1.152       0.864884 
C -3.05255    0.947426 -2.57079   -1.16789    -0.591478   -0.623296 
C -1.79908    0.686217 -2.12646    2.2874     -0.797477    0.902778 
C -1.55739   -0.203092 -1.06008   -1.55115     2.34781     3.20292  
C -0.436714  -0.286278  0.0198264  1.09262    -0.78185    -2.9812   
C  0.121015   0.18067   1.15611   -2.18697     0.0181261  -0.984419 
C  1.38034   -0.179714  1.76111    0.230111   -0.506369   -0.354256 
C  2.08877   -1.338     1.40678   -0.731481    0.482871   -0.336422 
C  3.29808   -1.57973   1.98021    1.06302    -0.980426   -0.237412 
C  3.83693   -0.744361  2.92579   -0.714267    0.997994    0.565711 
N  5.10083   -1.0661    3.50419    0.422472   -0.393404    0.78004  
O  5.13961   -1.96226   4.33786    0.00309118  0.633576   -0.749822 
O  6.04225   -0.401582  3.13111    0.124425   -0.100412    0.154633 
C  3.15416    0.418423  3.30672    0.436242   -0.348015    0.0240108
C  1.9428     0.682204  2.69759   -0.112775    0.917239    0.482589 
C -2.71493   -0.744259 -0.484766   0.889381   -0.92489     0.762268 
C -3.98325   -0.466551 -0.877918  -0.0301586   0.993608   -0.699662 
H -6.32295    2.61465  -2.40061   -0.154389    0.841978   -0.486871 
H -5.62591    2.26087  -0.814613   0.04945    -0.343743   -0.382838 
H -7.11187    1.48287  -1.35099   -0.805071   -0.134418    0.454343 
H -6.92537    0.42345  -3.55552   -0.495737   -0.464364   -0.725926 
H -5.68071   -0.887897 -3.74781   -0.00263871  0.731699    0.52393  
H -6.79942   -0.858654 -2.35493   -0.213126   -0.449952    0.112453 
H -3.09747    1.44611  -3.52421   -0.491702    0.49539     0.122898 
H -0.947189   1.12488  -2.64322   -0.106202    0.0311319   0.163341 
H  0.0724014 -1.00449  -0.622843   1.55785    -0.449251    0.86448  
H -0.483615   0.841599  1.76813    0.090325    0.370136   -0.141271 
H  1.68179   -2.00223   0.658948   0.0375846  -0.00143364  0.0721299
H  3.94293   -2.4019    1.68141   -0.409964   -0.172101   -0.0719059
H  3.5882     1.07454   4.06407   -0.233062   -0.177921   -0.357405 
H  1.44466    1.63606   2.94646    0.153504   -0.705799   -0.148691 
H -2.56496   -1.41887   0.367387  -0.124463    0.243679   -0.216017 
H -4.76907   -0.79074  -0.243094  -0.752059   -0.39015    -0.0039538
36
Energy=-232.760805063 Properties=species:S:1:pos:R:3:forces:R:3
C -6.67165   -0.844384 -1.49264   0.376465  -0.711784     0.0489378 
N -5.45507   -1.44535  -1.98165  -1.18244   -0.0245334   -1.70591   
C -5.55764   -2.6717   -2.75118  -0.581582   0.423658     0.481836  
C -4.26974   -1.10563  -1.43213   2.45074    0.105966     1.2991    
C -3.42767   -0.106616 -1.95886  -0.719117  -0.611223    -0.578996  
C -2.27322    0.266202 -1.35464   1.67468    0.238459     0.743847  
C -1.77601   -0.405849 -0.219928 -0.912159   0.157564    -0.388181  
C -0.56181   -0.135074  0.500878  0.657052   0.170845     0.353624  
C  0.297551   0.883797  0.291963  0.0205155  1.08399     -1.46973   
C  1.59019    1.27046   0.845197 -0.831922  -1.07272      1.06119   
C  2.52632    2.21765   0.402969 -1.31666   -0.391225    -0.586503  
C  3.61209    2.49065   1.17515   0.84653    1.087       -0.0189665 
C  3.84481    1.84236   2.36169  -0.632634  -0.816213     0.689351  
N  5.00975    2.15607   3.12329   0.216502   0.62247      0.0617016 
O  5.26161    3.33964   3.31127  -0.0477923 -0.746369    -0.156306  
O  5.67295    1.21865   3.50859   0.0894165  0.0515645    0.26672   
C  2.93321    0.887224  2.83078   0.436726  -0.0596769    0.00308506
C  1.81214    0.63639   2.06378   0.413716  -0.609365     1.39676   
C -2.5953    -1.44461   0.2421    1.35549   -0.103927     1.19215   
C -3.77726   -1.81066  -0.314058 -0.487795   1.15957     -0.467013  
H -6.45607    0.130686 -1.11012   0.206501   0.538121     0.305074  
H -7.16392   -1.43918  -0.708988  0.0431936 -0.0233045    0.071581  
H -7.3485    -0.739867 -2.31459  -0.619157   0.0997107   -0.529095  
H -6.54644   -2.5359   -3.17059  -0.110914  -0.630558    -0.692701  
H -4.78926   -2.83312  -3.53081  -0.326387   0.499374     0.52183   
H -5.57948   -3.53563  -2.0905    0.0908545 -0.459161     0.0594977 
H -3.58139    0.317484 -2.93673  -0.720693   0.197983     0.0201641 
H -1.67744    1.06694  -1.78943  -0.114272  -0.175114     0.0509186 
H -0.398987  -0.879876  1.27985   0.287654   0.16416     -0.163337  
H  0.0230576  1.6155   -0.460524 -0.310659  -0.134005    -0.373159  
H  2.35432    2.74188  -0.525301  0.0450277 -0.000876355 -0.0272111 
H  4.32232    3.27976   0.942884 -0.150908  -0.119333    -0.362869  
H  3.12951    0.372373  3.77357  -0.132997   0.219641    -0.342441  
H  1.06075   -0.061908  2.47329   0.590051   0.504441    -0.380769  
H -2.25273   -1.97096   1.14174  -0.148353   0.071123    -0.297378  
H -4.38616   -2.4804    0.239379 -0.454673  -0.706253    -0.0867999 
36
Energy=-230.91897546 Properties=species:S:1:pos:R:3:forces:R:3
C -4.29194    4.34004    1.64493    0.747512   0.110096    0.295952  
N -3.41331    3.60368    2.52022   -1.31915    0.937414    1.26789   
C -2.83844    4.29927    3.65703   -0.442646   0.275633   -0.702367  
C -2.85154    2.45207    2.09528    1.66665   -2.1672     -0.74786   
C -3.39866    1.17984    2.35343    0.240308   1.09897     0.899683  
C -2.85584    0.0397747  1.86105    1.42784   -2.32007    -1.0201    
C -1.63576    0.0403284  1.15547    0.0050104  2.74265    -4.09262   
C -0.945456  -0.765616  -0.0454154 -1.32128   -2.4657      3.34321   
C -0.544595  -0.928209  -1.32335   -1.30253    1.56565     1.60661   
C  0.0740355 -2.09326   -1.91311    0.312838  -0.117382    0.356357  
C -0.216555  -3.42569   -1.58257   -0.378325   0.893752    0.380462  
C  0.45427   -4.42838   -2.21049   -0.44334   -1.3012      0.0513957 
C  1.43687   -4.18099   -3.13549    0.502036   0.825973   -0.48795   
N  2.11706   -5.27447   -3.74959   -0.190357  -0.305716    0.327457  
O  1.78143   -6.40706   -3.42679    0.32204    0.541953   -0.354187  
O  2.99349   -4.99007   -4.53574    0.198482  -0.344319   -0.233212  
C  1.75603   -2.8623    -3.48555    0.0776435 -0.22502    -0.0130841 
C  1.04937   -1.8451    -2.87405    0.547786   0.531663   -0.957016  
C -1.07273    1.31082    0.97497    1.0716    -0.107631   -0.175761  
C -1.61536    2.47322    1.41623   -1.0985    -0.061463    0.304308  
H -4.73419    3.66833    0.940103  -0.152695  -0.431784   -0.448096  
H -3.78261    5.14982    1.10173    0.0666122 -0.0212612  -0.0516533 
H -5.07406    4.76798    2.23637   -0.639283   0.429322    0.343642  
H -3.60802    5.04363    3.81743    0.140174   0.387763    0.840403  
H -2.64501    3.69328    4.56237   -0.333081   0.0411554  -0.713457  
H -1.92151    4.80857    3.36858    0.419046   0.164559    0.126736  
H -4.19258    1.02958    3.06535   -0.467087   0.4534     -0.221764  
H -3.33954   -0.913761   2.06597   -0.0179533  0.120369   -0.13623   
H -0.803648  -1.53927    0.709168   0.97401   -1.71666    -1.09635   
H -0.665632  -0.081577  -1.99084   -0.0145818 -0.00114845 -0.142167  
H -0.992089  -3.63761   -0.861652   0.0378674  0.00968075  0.00183452
H  0.212413  -5.47935   -2.07618   -0.0667559  0.169314    0.330957  
H  2.54329   -2.67489   -4.21874   -0.355741  -0.0339717   0.280861  
H  1.25281   -0.811911  -3.20727   -0.124024  -0.611801    0.399146  
H -0.136497   1.35145    0.404377  -0.34374    0.144838    0.200416  
H -1.19066    3.37483    1.05246    0.253607   0.788178    0.236552  
36
Energy=-232.919976028 Properties=species:S:1:pos:R:3:forces:R:3
C -3.46672    2.09429    4.7868    0.301974   0.960396   -0.308539 
N -3.80829    0.896003   4.066    -1.01863    0.0743707   1.88908  
C -4.0631    -0.186992   5.02245   0.644617  -0.373318   -0.307918 
C -3.29509    0.641871   2.82754   0.0774328  0.268538   -1.21005  
C -2.22814   -0.235679   2.65141  -0.403591  -1.44625    -0.497413 
C -1.6423    -0.445388   1.42704   0.0550602 -0.192171   -0.248642 
C -2.0747     0.293779   0.314008  0.942559  -0.431653   -0.31385  
C -1.41571    0.166127  -0.972374  0.750246  -0.633549    0.287376 
C -0.141543  -0.25058   -1.196    -0.885128   0.250734   -0.0311179
C  0.494115  -0.470303  -2.47575   0.418156   0.00552704  0.031282 
C -0.12198   -0.718428  -3.70483  -0.16687    0.0290671   0.0729383
C  0.629627  -0.9173    -4.86224  -1.137      0.656102    0.074987 
C  2.01815   -0.85625   -4.80873  -0.416585   0.164946    0.698952 
N  2.72443   -0.976326  -6.02483   1.40602   -0.553818   -0.11139  
O  2.16937   -1.51365   -6.9686   -0.013567   0.369949    0.116722 
O  3.90425   -0.621412  -6.03452  -0.821087  -0.0474143  -0.0347004
C  2.65008   -0.658747  -3.56123   0.8772    -0.185205   -0.63145  
C  1.89976   -0.463026  -2.43902  -0.332996  -0.0909823  -0.256372 
C -3.19537    1.08695    0.435768 -0.796603   0.262863    0.553911 
C -3.84437    1.21016    1.67073   1.64334    0.596689   -0.514958 
H -2.88973    2.77765    4.1636   -0.141673   0.0651897  -0.266661 
H -2.79852    1.78601    5.57191   0.464571   0.156907    0.690744 
H -4.27194    2.70065    5.26143  -0.0176484 -0.758875   -0.534492 
H -3.71482    0.0339852  6.07363  -0.335749  -0.230572   -1.21196  
H -5.11745   -0.337609   4.97735  -1.01669   -0.0900824   0.584993 
H -3.65246   -1.15057    4.67674   0.182959   0.388622    0.26083  
H -2.12403   -0.987213   3.40914   0.871196   0.125199    0.471469 
H -0.89412   -1.2323     1.26571  -0.263554   0.531844    0.288764 
H -2.0687     0.389413  -1.78413  -0.129304   0.15471    -0.661469 
H  0.558748  -0.398274  -0.382029 -0.362769   0.051246    0.202965 
H -1.20951   -0.737853  -3.68207   0.260665  -0.0634954  -0.426422 
H  0.0980156 -0.956191  -5.83185   0.555808  -0.27685     0.664984 
H  3.74858   -0.694018  -3.46217  -0.696106   0.120612   -0.381309 
H  2.36211   -0.277153  -1.4945    0.383293  -0.00118915  0.276799 
H -3.59697    1.61066   -0.436872  0.140438  -0.227833    0.362732 
H -4.58477    1.95827    1.69709  -1.01998    0.369745    0.419188 
36
Energy=-230.736374421 Properties=species:S:1:pos:R:3:forces:R:3
C  4.49094    -0.515386   -0.237374   0.0501464  1.51653   -0.250904  
N  3.47551    -1.26578     0.456077   3.21675   -1.63773    0.813932  
C  3.95265    -2.6488      0.572769  -0.606407  -0.0595887 -0.401874  
C  2.14918    -0.963128    0.351261  -1.11783    0.714844   0.213391  
C  1.31377    -1.65883    -0.519131  -0.754618  -1.29584    0.935503  
C -0.00458657 -1.32002    -0.701909  -0.462093   0.0034045  0.208558  
C -0.529173   -0.192377   -0.0496668 -0.353925   1.05935   -2.94754   
C -1.72771     0.509511   -0.727124  -1.55897   -1.22061    3.80159   
C -2.75936     0.491456    0.157486  -0.540442  -0.159784   2.96371   
C -4.20028     0.893119    0.358206   0.638092   0.867302  -3.80388   
C -5.08149     1.38326     1.32517    1.17984   -0.482143   0.157709  
C -6.34748     1.85238     0.976977   0.581921   0.543269   0.519866  
C -6.74746     1.85096    -0.355163   1.03787   -0.940764   0.356922  
N -8.0271      2.37391    -0.645037  -0.873256   1.37386   -1.23821   
O -8.86325     1.67513    -1.19283    0.515578   0.100548   0.432597  
O -8.17296     3.5787     -0.432365  -0.0124639 -1.02482    0.224023  
C -5.88357     1.30829    -1.3318    -1.44744   -0.0747188 -0.658647  
C -4.64722     0.856185   -0.974511  -1.28607    0.442548   0.0627186 
C  0.241539    0.44832     0.896561   0.264318   0.0293577  0.3277    
C  1.55313     0.025041    1.14569   -0.623805   0.362723  -1.33491   
H  4.91706     0.225136    0.439615   0.312046   0.132001   0.201882  
H  3.97136     0.0489379  -0.992031  -0.0188013  0.501784  -0.745555  
H  5.34944    -1.01892    -0.738106  -0.986221  -0.326844   0.583691  
H  4.97806    -2.76896     1.03015   -1.24691    0.513311  -0.476784  
H  3.20199    -3.14213     1.1468    -0.241266  -0.680931   0.935834  
H  3.9054     -3.16063    -0.403147   0.562782   0.0648639 -0.0469687 
H  1.62805    -2.65642    -0.755405   0.251298  -0.0980628 -0.92058   
H -0.692784   -1.94757    -1.28294    0.532503   0.406324  -0.00980359
H -1.84933     0.924166   -1.70102    0.705722   0.0392633 -0.27414   
H -2.67502    -0.00315533  1.11823    1.65546   -0.421737   0.262109  
H -4.70282     1.37183     2.34502   -0.416748   0.253813  -0.0448717 
H -6.9455      2.36989     1.75082    0.246654  -0.624041  -0.606304  
H -6.19907     1.20617    -2.38432   -0.0311503  0.329691   0.691644  
H -3.96874     0.475717   -1.70619   -0.137068  -0.0609882 -0.424565  
H -0.173307    1.28025     1.4735     0.179925  -0.280057  -0.315893  
H  2.107       0.674318    1.76232    0.784562   0.13388    0.808057  
36
Energy=-230.742048461 Properties=species:S:1:pos:R:3:forces:R:3
C -0.127803 -2.6112    -4.72296  -0.881282   1.02865    -0.486121 
N  0.888611 -2.08594   -3.84677   1.3617    -1.93845    -2.44994  
C  2.03824  -2.99881   -3.87378  -0.219041   0.00969837  0.330872 
C  0.570575 -1.36539   -2.7326   -0.447197   1.12202     0.891343 
C  0.521242 -1.96047   -1.47445   1.29739    0.160612    0.713858 
C  0.125191 -1.27581   -0.351659  0.499897   0.0611493  -0.166999 
C -0.315916  0.0524509 -0.46715  -0.533287  -1.4135      1.58968  
C -0.856692  0.443709   0.877435 -1.83228    2.23918    -0.650303 
C -2.15167   0.782326   1.11309  -2.54472    1.28316    -3.02108  
C -3.04752   1.59698    2.03665   3.69013   -1.24994     2.24954  
C -4.20257   2.37609    2.13975   0.413924  -0.639201   -1.12276  
C -4.59268   2.93143    3.35774  -0.666105  -0.614334   -0.707931 
C -3.83484   2.70178    4.5012    0.776075  -0.0597255  -0.805768 
N -4.27847   3.26268    5.71989  -1.06391   -0.537075    0.920929 
O -3.54188   3.24986    6.6919   -0.0367647  0.214111   -0.465071 
O -5.46236   3.60144    5.761     0.868306   0.156112    0.0517205
C -2.63781   1.95984    4.39513   0.221105   0.511366    1.32108  
C -2.27221   1.42112    3.19649  -0.789686   0.775018    1.486    
C -0.176476  0.697738  -1.67711  -0.195578   0.292877    0.0789473
C  0.326784  0.0130522 -2.79041  -1.38251   -0.547455    0.909432 
H  0.110628 -2.34369   -5.75245   0.185395  -0.130915   -0.254837 
H -1.01677  -2.05601   -4.47918  -0.762317   0.151558   -0.0107176
H -0.407416 -3.68965   -4.73182   0.660377   0.432647    0.620371 
H  2.8643   -2.73942   -4.59865  -1.06445   -0.025862    0.660493 
H  2.38252  -3.00267   -2.86491   1.16653    0.0524778   0.566158 
H  1.70049  -4.03678   -4.03233   0.145943   0.286806   -0.392129 
H  1.13063  -2.83502   -1.3578   -0.592584  -0.845267    0.176228 
H  0.214284 -1.705      0.654766 -0.216722  -0.0441905  -0.631073 
H -0.096861  0.655231   1.59375   0.459435   0.0113913   0.478768 
H -2.91915   0.651273   0.359055  0.727192  -0.901395   -1.52852  
H -4.75864   2.50454    1.21353  -0.218711   0.229655    0.366655 
H -5.58925   3.40799    3.42094   0.932135  -0.0743906   0.0247021
H -1.96316   1.83201    5.259    -0.708572   0.151552   -0.2945   
H -1.38864   0.828001   3.10733   0.206837  -0.00472688  0.49597  
H -0.440116  1.75545   -1.77086   0.102418  -0.411969    0.0550628
H  0.242291  0.541409  -3.69719   0.440927   0.268348   -1.00005  
36
Energy=-232.624385222 Properties=species:S:1:pos:R:3:forces:R:3
C -6.12231   -2.0727     1.86762    0.547881 -1.3006     -0.206003  
N -5.25417   -1.10222    2.48533   -2.98791  -0.00490662  0.713732  
C -6.10316   -0.0480851  3.05165    0.198909  0.662617   -0.503244  
C -4.01694   -0.829781   1.97858    1.31572  -0.126489   -0.398777  
C -3.80054    0.263688   1.14373    0.726616  1.22353     0.71054   
C -2.58394    0.511913   0.556749   0.403431  0.233771   -0.00819548
C -1.52743   -0.395598   0.736735   0.415617  0.219858   -0.81578   
C -0.252697  -0.284715   0.0488337 -0.188662  1.52945    -0.528092  
C  0.0225392  0.61487   -0.93206   -0.089413 -0.321801    0.898891  
C  1.29955    0.938513  -1.53205    0.313704 -0.305689   -0.680928  
C  2.55249    0.984172  -0.91575   -0.324998 -0.185168    0.115373  
C  3.70886    1.24675   -1.64919    0.17899  -0.604253    0.653455  
C  3.62925    1.45489   -3.02211   -1.33365   0.19037     0.24028   
N  4.81138    1.67491   -3.76416    1.76133   0.0817996   0.196166  
O  5.0902     0.87755   -4.64393   -0.402954  0.450284   -0.0159671 
O  5.57044    2.56658   -3.38101   -0.834231 -0.631434   -0.363303  
C  2.36119    1.46303   -3.64386    0.738591  0.293569   -0.742562  
C  1.24014    1.20149   -2.91211    0.155534  0.0356552   0.469129  
C -1.68019   -1.42481    1.64074   -0.681469 -0.42716     0.73727   
C -2.89726   -1.60388    2.31019    0.28168  -0.166845   -1.67048   
H -6.61613   -2.66072    2.64134   -0.190083  0.0595548   0.203339  
H -5.45634   -2.75455    1.36812    0.175104 -0.590282   -0.518805  
H -6.91062   -1.78814    1.13352    0.642372  0.612714    0.395336  
H -7.21095   -0.255872   2.98296    1.44097   0.125385    0.00318691
H -5.77871    0.0433908  4.06295   -0.243566  0.0508415   1.14817   
H -5.87034    0.93921    2.61846   -0.48435  -0.216728   -0.146786  
H -4.49058    1.07544    1.26491   -0.483617  0.12448    -0.859171  
H -2.37907    1.44157    0.010127  -0.365158 -0.554816    0.151578  
H  0.509716  -0.917764   0.440209   0.537692 -0.240244    0.061651  
H -0.759027   1.20349   -1.39837   -0.24424  -0.197996    0.280766  
H  2.54837    0.797553   0.156055   0.411591  0.0477793  -0.25519   
H  4.68713    1.12044   -1.14789   -0.655427  0.43676    -0.439986  
H  2.24742    1.71325   -4.7126     0.340786 -0.279576    0.647261  
H  0.277786   1.169     -3.3739    -0.296167  0.0714028  -0.350926  
H -0.84459   -2.09753    1.85586   -0.36497   0.275755   -0.0615246 
H -2.96458   -2.50479    2.85092   -0.415655 -0.571598    0.939595  
36
Energy=-232.311691267 Properties=species:S:1:pos:R:3:forces:R:3
C -6.64099    1.17414    0.211736  0.123666    0.317396  -1.04686  
N -6.05232   -0.103272   0.526591 -2.28899    -0.339456   1.23584  
C -6.71619   -0.680498   1.70189   0.533194   -0.213877   0.158256 
C -4.72355   -0.337644   0.32368   1.53033    -0.225561  -0.874799 
C -3.80133   -0.225952   1.36124   0.231673   -1.32278    0.56982  
C -2.45051   -0.37711    1.16451   0.00863701 -0.2271    -0.0702501
C -1.95606   -0.583041  -0.133679  0.381006    0.6213     1.15019  
C -0.484214  -0.627645  -0.14429   1.09284     1.18658   -1.10306  
C  0.38771    0.414273  -0.180558 -1.40161    -0.809463   0.834553 
C  1.83968    0.438524  -0.229951  0.753002   -0.464399  -0.6992   
C  2.75876   -0.247524   0.567795 -0.502555   -0.0245279 -0.0463588
C  4.12426   -0.214232   0.287841 -0.393733   -1.00216    0.197324 
C  4.59169    0.499577  -0.810598 -1.14281     0.462887   0.468015 
N  5.98151    0.470536  -1.06179   1.09058    -0.633423  -1.34503  
O  6.57359    1.5007    -1.33696  -0.425128   -0.298047   0.321562 
O  6.49136   -0.649664  -1.11881  -0.271167    0.847286   0.457526 
C  3.6754     1.23884   -1.59067   1.19823     0.519069  -0.187657 
C  2.34245    1.19305   -1.30474  -0.0703884  -0.246733   0.485917 
C -2.84974   -0.804318  -1.15945  -0.0840834  -0.150574  -0.177525 
C -4.2287    -0.748318  -0.921048  1.10363     1.35176    0.319824 
H -7.68291    1.0341    -0.076482 -0.159051   -0.103536   0.0850136
H -6.13376    1.48838   -0.683751  0.263248    0.500203  -0.500131 
H -6.6202     2.03478    0.91898   0.387707   -0.791091   0.201016 
H -6.11154   -0.650327   2.65508  -0.734937   -0.0397393 -0.884613 
H -7.60256   -0.0929072  1.77565  -0.597221    0.386798   0.76393  
H -7.09928   -1.69917    1.52255   0.702615    0.0594973 -0.0520402
H -4.19969   -0.375513   2.34548   0.11837     0.830963   0.49769  
H -1.74081   -0.421539   2.0008   -0.451467    0.299793  -0.354021 
H -0.143113  -1.63066   -0.257494  0.654076   -0.563926   0.0678301
H  0.0455297  1.44234   -0.152952 -0.594502   -0.0967121 -0.0757448
H  2.32795   -0.798784   1.40094   0.46429    -0.0229793 -0.106056 
H  4.79133   -0.893418   0.851741 -0.308772    0.783057  -0.321762 
H  4.01648    1.88915   -2.41439   0.023662   -0.610168   0.496384 
H  1.63315    1.71787   -1.90631  -0.144763    0.265899  -0.343527 
H -2.48737   -1.04453   -2.16347  -0.129819    0.0857805  0.402144 
H -4.81915   -0.769652  -1.79253  -0.959749   -0.332017  -0.524203 
36
Energy=-232.60706275 Properties=species:S:1:pos:R:3:forces:R:3
C  3.454       3.19293   -1.13427   -0.431732   1.02076     1.01551   
N  3.30019     1.77076   -0.963724   2.2823    -0.037453   -1.78867   
C  4.10749     1.10574   -1.9927    -0.799059  -0.587379   -0.282019  
C  2.13519     1.2146    -0.521903  -1.03474   -0.152327    0.909553  
C  1.20897     0.672136  -1.40922    0.0195324 -1.59113    -0.107782  
C -0.00522324  0.180752  -0.996263  -0.280329  -0.414335    0.136764  
C -0.373168    0.283312   0.355138  -0.963862  -0.0848424   0.00473704
C -1.6883     -0.0618025  0.871473  -0.212447  -0.756425   -1.46729   
C -2.70751    -0.521222   0.0986175  0.202306   0.735004    0.915667  
C -4.00553    -0.962367   0.563578  -0.177849  -0.43953    -0.44867   
C -4.42986    -1.16508    1.87911    0.268475   0.106468   -0.12014   
C -5.69768    -1.67357    2.15868    0.119378   0.791121    0.60357   
C -6.57067    -1.97539    1.1188     1.3411     0.254372   -0.91653   
N -7.8752     -2.43199    1.41087   -1.29867   -0.980816    1.30996   
O -8.75857    -1.59515    1.4937     0.358553  -0.321583   -0.383572  
O -8.02428    -3.61831    1.70831    0.257438   1.11191    -0.577322  
C -6.13039    -1.82349   -0.214496  -1.01685   -0.526445    0.0369518 
C -4.88796    -1.32201   -0.470456   0.128753   0.146115    0.491919  
C  0.563314    0.715644   1.26943    1.11738    0.328791    0.105492  
C  1.83552     1.11734    0.843239  -1.50812    0.771881   -0.325982  
H  4.01832     3.59703   -0.29373    0.331442   0.14624     0.113112  
H  2.46391     3.60402   -1.04125   -0.57778    0.631157   -0.0675295 
H  3.90354     3.62722   -2.05656   -0.272893  -1.04185     0.404392  
H  4.15809     1.66656   -2.97148   -0.12192   -0.613878    0.944594  
H  5.06858     1.0063    -1.54238    1.13473    0.210997   -0.0778069 
H  3.79664     0.0614649 -2.1644    -0.215613   0.441296   -0.0930409 
H  1.61415     0.330677  -2.34144   -0.326955   0.557585   -0.756413  
H -0.674368   -0.36516   -1.67395    0.42432    0.53175     0.170786  
H -1.77746    -0.030892   1.93274   -0.134615  -0.00399535  0.47736   
H -2.66361    -0.478159  -0.983507   0.359393  -0.0701336   0.187657  
H -3.70677    -0.894775   2.64572   -0.512114  -0.196863    0.120578  
H -6.043      -1.67104    3.20988    0.224126  -0.334338   -0.789078  
H -6.75888    -2.13655   -1.06582    0.181754   0.260477    0.704833  
H -4.55347    -1.1679    -1.47286   -0.0644894 -0.0816151  -0.460177  
H  0.325153    0.729469   2.3372     0.138846  -0.00832162 -0.445194  
H  2.4157      1.57943    1.59052    1.06021    0.197329    0.45378   
36
Energy=-231.442991252 Properties=species:S:1:pos:R:3:forces:R:3
C -6.7445     0.602956    0.551683  -0.173718   0.570021   0.335721 
N -6.06119   -0.435374   -0.175101  -1.76687   -0.736462  -0.574162 
C -6.68205   -1.74887     0.0338171  0.736679  -0.0353076  0.0279435
C -4.71575   -0.349287   -0.385114   1.38948    0.616951  -0.731575 
C -3.8131    -1.06703     0.395632   0.339639  -1.26311   -0.630727 
C -2.45308   -0.93497     0.257194   0.170415  -0.0140725 -0.150772 
C -1.93477    0.00318985 -0.650216   0.423269  -1.07029    1.09636  
C -0.48921    0.150149   -0.710187   1.52959    0.58883    0.84829  
C  0.392846   0.266984    0.317182  -1.52008    2.84435    0.961125 
C  1.81354    0.743994    0.490252   0.321458  -2.00198   -2.55945  
C  2.57819    1.89164     0.713855  -1.3457    -0.229157   0.0398909
C  3.96591    1.87218     0.57991   -0.275009   0.19281    1.04416  
C  4.6144     0.692047    0.231603  -1.60756    0.175481  -0.251954 
N  6.02411    0.733579    0.159227   1.89443   -1.19641    0.355906 
O  6.57862    0.770591   -0.926437  -0.519788   0.208199   0.50708  
O  6.62034    0.605456    1.22981   -0.563025   0.443586  -0.881803 
C  3.84478   -0.45869    -0.0478406  1.53965   -0.269271  -0.326199 
C  2.48827   -0.423249    0.0908336  0.946104   0.418609   0.296985 
C -2.79938    0.64725    -1.50898   -0.437882   0.031493  -0.350534 
C -4.17927    0.423514   -1.42331    1.09919    0.741342   1.31191  
H -6.1987     0.908209    1.44454    0.331058   0.156073   0.150723 
H -7.64617    0.137516    0.909861  -0.563792   0.282616   0.228821 
H -7.04512    1.53917     0.0278102  0.522847  -0.72893   -0.259261 
H -6.30077   -2.31086     0.935973  -0.438889   0.459504  -0.773602 
H -7.71689   -1.50938     0.123877  -0.813954  -0.361149   0.415196 
H -6.64562   -2.39127    -0.862068   0.638504   0.247019   0.286077 
H -4.20247   -1.96257     0.838577  -0.0116208  0.0719307  0.930175 
H -1.74715   -1.59565     0.776993  -0.476093   0.433209  -0.0430371
H -0.156334   0.171112   -1.72209    0.63718    0.341922  -0.574554 
H  0.0600842  0.333491    1.34656   -1.09976   -0.462205   0.0948805
H  2.01285    2.77654     0.998354   0.473778   0.0662075 -0.0820897
H  4.53705    2.75849     0.915328  -0.355912  -0.618786  -0.548371 
H  4.31379   -1.38798    -0.41419   -0.0254049  0.666124   0.350472 
H  1.89534   -1.29439    -0.0823306  0.0734431 -0.446076  -0.187167 
H -2.41132    1.32336    -2.27667   -0.14004   -0.293223   0.284732 
H -4.7604     1.0787     -2.00775   -0.93162    0.170149  -0.641184 
36
Energy=-232.24887603 Properties=species:S:1:pos:R:3:forces:R:3
C  2.77477   -3.52859  -1.42553    0.0803783   0.696941  -0.622008  
N  2.19013   -3.44326  -0.112784   2.95996    -1.32871    1.06967   
C  2.12725   -4.77185   0.510252  -0.098223    0.0658894 -0.0592423 
C  1.27392   -2.48429   0.207658  -0.256407    1.33531    0.231844  
C -0.0897727 -2.76544   0.235432  -0.438843   -0.490391   1.38629   
C -1.03561   -1.79891   0.475166   0.295053   -0.270692   0.434665  
C -0.638045  -0.461087  0.631243  -2.15768    -0.663537  -0.508718  
C -1.9032     0.353034  0.660841   1.99763     1.99357   -0.512956  
C -2.18301    1.34361  -0.226646   0.722439   -0.151365   1.63127   
C -3.12626    2.43272  -0.0331826 -0.926613   -0.586901  -1.03331   
C -3.85947    2.78572   1.10241    0.191457   -0.254017   0.0223892 
C -4.83798    3.77765   1.05066    0.789484   -0.0372743  0.984378  
C -5.08886    4.4453   -0.143436   0.358475   -0.864528  -0.517076  
N -6.06485    5.46706  -0.165266  -0.210119    0.991755   0.99659   
O -5.99572    6.3274   -1.02698   -0.167405   -0.471003  -0.0838619 
O -6.84053    5.51479   0.790811   0.299125   -0.127959  -0.83595   
C -4.38957    4.05799  -1.30773   -0.63793     0.744098  -0.40487   
C -3.43341    3.08761  -1.23902   -0.00438187  0.270303   0.444994  
C  0.70689   -0.171438  0.715443   0.0431094   0.344978  -0.0602259 
C  1.65998   -1.18744   0.571018  -1.28082     0.477958  -1.19895   
H  2.88405   -2.53484  -1.86003    0.0682381   0.181271   0.162609  
H  2.05399   -4.03569  -2.04299   -0.35757    -0.557569  -0.824916  
H  3.75068   -4.0467   -1.56863   -0.606119    0.309148   0.852814  
H  2.18143   -4.80719   1.6376    -0.0359157   0.400032  -1.27888   
H  1.20117   -5.15356   0.14549   -1.0816     -1.0524     0.336639  
H  2.87531   -5.45154   0.0686219  0.0856276   0.615199   0.447518  
H -0.341721  -3.79133   0.419451  -0.444009   -0.397916  -0.759207  
H -2.09443   -2.04455   0.628773   0.56647    -0.0363352 -0.367436  
H -2.45803    0.255982  1.56525   -0.498294   -0.169311   0.286963  
H -1.5725     1.50617  -1.10734    0.096787   -0.431569   0.123268  
H -3.60448    2.23776   2.00702   -0.35423     0.385559   0.00722852
H -5.28046    4.12717   2.00266    0.0115918  -0.335007  -0.853057  
H -4.62328    4.49998  -2.2915     0.0200422  -0.0405327  0.788913  
H -2.87114    2.80816  -2.10285    0.0250541  -0.0119402 -0.470057  
H  1.03849    0.851893  0.915171  -0.147175   -0.389558  -0.0589966 
H  2.65116   -0.841769  0.489543   1.09242    -0.143489   0.241687  
36
Energy=-230.912355622 Properties=species:S:1:pos:R:3:forces:R:3
C -5.7684    3.11465   0.147205   0.0592323  1.05697    -0.590175  
N -5.80429   1.67731   0.0466432 -1.43204    0.854964    0.909494  
C -6.92157   1.15288   0.839914   0.56666   -0.307889    0.548241  
C -4.63454   0.986286 -0.0795157  1.34598   -0.754289   -0.539863  
C -4.02426   0.38784   1.01999   -0.339827  -1.45702     0.0850344 
C -2.80724  -0.242715  0.93328   -0.306547  -0.257395   -0.163308  
C -2.10514  -0.234007 -0.282931   0.702494  -0.181719    1.5751    
C -0.761767 -0.83778  -0.0279329  2.0773     1.11891    -1.80014   
C  0.41774  -0.162604 -0.0357353 -0.0343034  2.78236     0.767242  
C  1.91353  -0.339484 -0.0180361 -1.29561   -3.60179    -0.266467  
C  3.06287   0.171281  0.590174  -1.22197    0.485219   -0.0118243 
C  4.28685  -0.489016  0.490418  -0.279451   0.274489    0.673694  
C  4.37602  -1.68589  -0.212525  -1.25244    1.0114     -0.189929  
N  5.63466  -2.3257   -0.226402   1.03491   -2.0998     -0.152542  
O  6.42875  -2.08631  -1.12063   -0.510276   0.232487    0.573673  
O  5.80729  -3.19493   0.629567  -0.0733746  0.953331   -0.572611  
C  3.23109  -2.18132  -0.874566   1.30118   -0.729954   -0.59764   
C  2.04072  -1.52444  -0.764326   1.16587   -0.148519    0.0645913 
C -2.73071   0.254943 -1.40962    0.202827  -0.00802041 -0.177589  
C -4.01672   0.802894 -1.32352    1.31463    0.579717    0.946601  
H -6.35442   3.47025   0.994785   0.224526  -0.0181467   0.225471  
H -6.3046    3.43519  -0.72896   -0.256595   0.828541   -0.615587  
H -4.80728   3.67784   0.167182  -0.242946  -1.03297    -0.0202257 
H -7.48886   1.94004   1.41753    0.709789  -0.952145   -0.691777  
H -7.54307   0.657035  0.129809  -1.0438    -0.152248   -0.478901  
H -6.60249   0.338888  1.51239   -0.0745439  0.461588    0.146627  
H -4.68404   0.128418  1.82447    0.249908   0.545637    0.828174  
H -2.39244  -0.82662   1.76516   -0.230073   0.559528   -0.244524  
H -0.782562 -1.9029   -0.0450471  0.116387  -0.677281    0.419375  
H  0.452797  0.918468 -0.105213  -1.57949    0.655903   -0.00641358
H  2.92291   1.1011    1.13739    0.432836  -0.223127    0.106606  
H  5.128    -0.130067  1.11322   -0.503205  -0.170245   -0.729749  
H  3.28177  -3.07786  -1.51597    0.215669   0.442035    0.583254  
H  1.15803  -1.90506  -1.22954   -0.0170119 -0.341226   -0.277265  
H -2.23394   0.200454 -2.38292   -0.18789    0.0134468   0.38042   
H -4.33781   1.29147  -2.19916   -0.838829   0.257258   -0.707068  
36
Energy=-231.694504823 Properties=species:S:1:pos:R:3:forces:R:3
C -5.73788    3.19989    -1.5295    -0.378987  0.186585   0.374991 
N -4.50337    2.90547    -2.20941   -0.105713  1.3812    -1.11382  
C -4.66609    2.82064    -3.66645    0.29599  -0.229441   0.12939  
C -3.54553    2.15177    -1.59604    1.29996  -0.132628   1.12051  
C -3.38494    0.80102    -1.89467    1.23172  -0.0638259 -1.0705   
C -2.48364    0.00328199 -1.23321    0.811268 -0.311799   0.293321 
C -1.73769    0.533052   -0.167799  -1.08532  -0.5153     1.88374  
C -1.1398    -0.320137    0.930946   2.48704  -0.318681  -2.80667  
C  0.0734433 -0.797064    0.546588  -1.89158  -1.79583    0.278273 
C  0.925213  -1.78645     1.22621    0.905626  1.08902    1.02985  
C  0.661071  -2.90469     2.02091   -0.507318  0.58006   -0.402657 
C  1.67381   -3.52991     2.74723   -0.487931 -0.673766  -0.609045 
C  2.97751   -3.0503      2.67715   -1.26016   0.820647  -0.49731  
N  3.96059   -3.76858     3.39199    2.27291  -0.338094   0.14765  
O  4.1077    -3.56965     4.58627   -0.473691 -0.196708  -0.595502 
O  4.70032   -4.4898      2.72065   -0.815469  0.48191    0.580636 
C  3.24301   -1.88903     1.91849    1.1712   -0.450055   0.657494 
C  2.24121   -1.29129     1.21157   -0.155096 -0.671002   0.0512727
C -1.79741    1.88795     0.0782097 -0.360679  0.721324  -0.336849 
C -2.64737    2.70722    -0.675361  -0.319871 -1.24935    0.855212 
H -6.08974    2.35706    -0.93443    0.14132  -0.241638   0.285592 
H -6.46358    3.32151    -2.31468   -0.632563  0.370065  -0.024631 
H -5.80751    4.10025    -0.876952   0.660534 -0.383118  -0.457754 
H -3.99801    2.07965    -4.19532   -0.640597  0.951362   0.768178 
H -5.69622    2.56268    -3.75941   -0.738131 -0.827196  -1.01484  
H -4.60515    3.80823    -4.15384    0.568782 -0.162398   0.288434 
H -3.71708    0.505585   -2.87048   -0.760187 -0.643298   0.0901735
H -2.26416   -1.02206    -1.55808   -0.431146  0.395687   0.280501 
H -1.5126    -0.50059     1.91261   -0.451378  0.278855   0.108433 
H  0.426728  -0.694958   -0.472989  -0.18705   0.592719   0.0530037
H -0.374203  -3.23908     2.02026    0.322482 -0.222741   0.263742 
H  1.44792   -4.49674     3.23557    0.221759  0.854476  -0.080804 
H  4.24435   -1.42534     1.90996   -0.524523 -0.553203   0.0715661
H  2.43294   -0.433514    0.605029   0.267835  0.357843  -0.0884526
H -1.16618    2.33568     0.851608  -0.309548 -0.20927   -0.278977 
H -2.74078    3.68877    -0.306042  -0.141483  1.12758   -0.234156 
36
Energy=-232.932902647 Properties=species:S:1:pos:R:3:forces:R:3
C  2.89905   -3.51539     1.82763    0.710481   0.85578    0.231002 
N  1.48466   -3.58331     1.95926    0.93318   -1.8646     0.16152  
C  1.02564   -4.29612     3.12614    0.615803  -0.0520518 -0.212732 
C  0.710157  -2.68506     1.35164   -1.87116    2.39967   -1.11792  
C -0.0301523 -1.71812     2.08608   -0.30343   -0.49219    0.0321494
C -0.770166  -0.698449    1.52494   -0.736756  -0.313698   0.482264 
C -0.906489  -0.627286    0.146462   0.20263   -1.05925   -0.668601 
C -1.71971    0.274266   -0.605496   0.62856   -0.711168  -1.00221  
C -2.13157    1.46928    -0.230498  -0.455041   1.8123     1.05268  
C -2.87363    2.40188    -1.04481   -0.205768   1.07358    0.922295 
C -3.6386     2.03708    -2.13277   -0.170331   0.667783  -0.821483 
C -4.35796    2.96386    -2.89695    0.996029  -0.247751   0.821285 
C -4.26621    4.33339    -2.62105   -0.0757946 -0.670903   1.21048  
N -5.05981    5.30899    -3.28177   -0.269899  -0.156449  -1.45029  
O -5.96645    4.87849    -4.01154    0.842408   0.620538   0.885029 
O -4.75685    6.49213    -3.17603   -0.331499  -0.754882   0.162242 
C -3.57798    4.69253    -1.44634    0.0850222  0.856287   0.195353 
C -2.95657    3.76452    -0.647926   0.155197  -0.394101  -0.0240583
C -0.249127  -1.63441    -0.596332   0.0980373  0.839697  -0.48637  
C  0.565767  -2.58374    -0.0575111  0.389575   0.515688   1.29014  
H  3.22117   -2.66173     1.23485   -0.232549  -0.04936   -0.569702 
H  3.43089   -4.40289     1.4663    -0.342176  -0.024279   0.297065 
H  3.17697   -3.19791     2.83317    1.06158   -0.502035   0.27801  
H  0.74661   -5.2993      2.82229    0.386679  -0.58157    0.135641 
H  1.77997   -4.3114      3.96366   -0.912757   0.106491  -0.7564   
H  0.10363   -3.83084     3.34088   -0.938704   0.388802   1.1375   
H -0.106311  -1.83738     3.15474    0.308613   0.186822   0.194811 
H -1.40437   -0.0758362   2.17201    0.611026  -0.104395  -0.315872 
H -1.83613   -0.00653364 -1.65965   -0.169931  -0.0276009  0.422165 
H -1.87598    1.87444     0.763696  -0.12047   -0.399821  -0.445628 
H -3.61387    0.999384   -2.36817   -0.38096   -0.452291  -0.457376 
H -4.91175    2.57078    -3.70058   -0.654521  -0.0067629 -0.818004 
H -3.55252    5.75327    -1.14634   -0.157257  -0.606069  -0.242517 
H -2.55012    4.04963     0.321948   0.0850815  0.0640211 -0.419043 
H -0.280892  -1.58178    -1.68441   -0.231465  -0.0322328  0.220455 
H  1.14617   -3.1523     -0.728895   0.450563  -0.884     -0.323884 
36
Energy=-231.495000528 Properties=species:S:1:pos:R:3:forces:R:3
C  3.55724   -2.39814    2.36012    0.832265    0.991173  -1.99797  
N  2.31941   -2.82867    1.79342    1.38302    -2.51699    0.390349 
C  1.91639   -4.15164    2.20876   -0.767388    0.364558  -0.170247 
C  1.41348   -1.93634    1.39474   -2.80361     2.66077   -0.642829 
C  0.228435  -1.69006    2.14137    0.37366    -0.340421  -0.326054 
C -0.701485  -0.715212   1.84617   -1.1736     -0.146181  -0.538492 
C -0.559079   0.0429617  0.69345    0.681329   -1.93779   -2.73043  
C -1.45485    0.822833  -0.196643  -1.02654     1.68923    3.20203  
C -2.47662    0.589031  -0.996396   0.567587   -1.73582   -0.73823  
C -3.39592    1.54622   -1.58299   -1.67339     0.698808   0.941066 
C -3.3415     2.18012   -2.80656   -0.112213    0.423194   0.261932 
C -4.29944    3.11474   -3.21788    0.281041   -0.538276   1.0155   
C -5.32995    3.50118   -2.35251    0.394288   -1.53142    0.199385 
N -6.39483    4.3552    -2.74605   -0.00124835  1.28599   -1.15427  
O -6.58979    4.45681   -3.96734    0.0513236  -0.169045   1.51313  
O -6.98971    5.00297   -1.89205    0.329126   -0.791801  -0.581664 
C -5.44844    2.77363   -1.15284   -0.771833    0.359674   0.430346 
C -4.5586     1.7889    -0.801675   0.41661    -0.0725883 -0.165429 
C  0.567797  -0.249726  -0.108205   0.224651    0.889303   0.297094 
C  1.54385   -1.13892    0.226857   0.0881584  -0.325804   1.65663  
H  4.36824   -2.95488    1.89516    0.318934   -0.549973   0.209992 
H  3.74505   -2.35724    3.43907   -0.720636    0.0282588 -0.0985486
H  3.63351   -1.4376     1.84954    0.566308    0.676107   0.821759 
H  0.916766  -4.07035    2.62193   -0.489464   -0.58703   -0.292264 
H  1.97465   -4.95427    1.4194     0.102531    0.89821    0.744409 
H  2.53013   -4.28866    3.05565    0.822245   -1.31346    0.791629 
H -0.0223134 -2.36954    2.93979    0.148301    0.173567   0.342402 
H -1.64372   -0.682603   2.41157    0.570902    0.208517  -0.101523 
H -1.38248    1.81018    0.276168  -0.181204    0.606344  -0.954582 
H -2.7015    -0.431678  -1.35064    0.316754    0.236049   0.239227 
H -2.49582    1.92923   -3.40215    0.315686    0.140387  -0.665522 
H -4.15997    3.53028   -4.17438   -0.183629    0.581043  -0.840359 
H -6.29542    2.98845   -0.480305   0.415111   -0.0788028 -0.505288 
H -4.74853    1.15065    0.0607063  0.143712    0.426317  -0.0893113
H  0.750029   0.362122  -0.991456  -0.262681   -0.224716   0.0535404
H  2.42248   -1.12586   -0.355142   0.8239     -0.477386  -0.517418 
36
Energy=-231.834867151 Properties=species:S:1:pos:R:3:forces:R:3
C  2.55902   -4.04541   0.582667   1.36739    1.64426    -0.842068  
N  1.5383    -3.98015  -0.414355   1.55374   -2.80653    -0.0145576 
C  1.1539    -5.27371  -0.924124   0.186685  -0.00347599  0.738779  
C  0.660797  -2.97732  -0.398368  -2.90875    2.61554     0.623357  
C -0.680599  -3.16513   0.0350158  0.40948   -0.272982   -0.763566  
C -1.61294   -2.1583    0.17376   -1.03941    0.513871   -0.715169  
C -1.29109   -0.866213 -0.214569   2.49222    0.796613    0.194984  
C -1.88569    0.47578  -0.200155  -2.58083   -0.43352    -0.85641   
C -1.80873    1.55475   0.553636   2.07825    0.39012     1.30582   
C -2.49301    2.84416   0.555234  -2.61799   -0.731496   -1.32675   
C -2.05522    4.0358    0.0164893 -0.175168   0.345603    0.441611  
C -2.88053    5.16042  -0.103722   0.111778  -1.12843     0.778172  
C -4.18802    5.1368    0.396318   1.0447    -0.977007   -0.69332   
N -5.06096    6.24555   0.218935  -1.71712    0.0523553   0.296063  
O -5.94767    6.37101   1.07795    1.1157     0.105037   -0.986316  
O -4.99299    6.90816  -0.81021    0.328294  -0.393258    0.994524  
C -4.66746    3.89012   0.841877  -0.986405   0.425197    0.452712  
C -3.87841    2.76686   0.864881   0.496805   0.0431447  -0.00933739
C  0.0109884 -0.678343 -0.731732   0.0338933  0.402584    0.552353  
C  0.970464  -1.64422  -0.777529  -0.366248  -1.40205     0.733731  
H  3.45603   -4.47975   0.146083   0.0959235 -0.606535   -0.0544381 
H  2.41245   -4.48823   1.57438   -0.6397     0.132442   -0.272883  
H  2.81447   -2.98531   0.592338   0.371328   0.193061    1.23585   
H  1.98746   -5.65308  -1.50535    0.403997  -0.427158    0.253611  
H  0.846265  -5.99928  -0.118145   0.110267   0.513818   -0.855566  
H  0.421597  -5.04796  -1.64901   -1.37659   -0.370547   -0.590244  
H -1.03547   -4.17339   0.174728   0.128545  -0.13882     0.317249  
H -2.65677   -2.41983   0.39864    0.593145   0.199194    0.310598  
H -2.5421     0.503502 -1.0788    -0.390808   0.445402    0.226833  
H -1.0352     1.65046   1.33492   -0.159102  -0.752484   -0.0166553 
H -1.03048    4.04607  -0.270968   0.510361   0.415499   -0.398261  
H -2.44094    6.0132   -0.535628   0.0913466  0.957619   -0.380964  
H -5.71813    3.80774   1.1661     0.569657   0.169961   -0.283106  
H -4.30904    1.79015   1.08332    0.115861   0.386913    0.15346   
H  0.325359   0.331863 -0.993181  -0.197393  -0.211601   -0.0758914 
H  1.95182   -1.33265  -1.00281    0.946145  -0.0923509  -0.474216  
36
Energy=-232.021181049 Properties=species:S:1:pos:R:3:forces:R:3
C -4.40018  -4.68111   0.680592   -1.50586    -1.52574   -0.991106 
N -4.63566  -3.46022  -0.0200892   0.0607651   0.749786  -0.141691 
C -5.98741  -2.97221  -0.162084    0.350095    0.177827   1.26824  
C -3.63082  -2.58522  -0.0446354   2.79676     2.85832    0.39434  
C -3.67044  -1.38065   0.710273   -0.278581   -0.0495185 -0.421772 
C -2.63118  -0.479767  0.813156   -0.450577    0.866313  -0.543551 
C -1.47701  -0.675098  0.0691233  -0.74181    -0.453342  -1.81167  
C -0.429636  0.272426 -0.228616    1.5479     -0.628217   1.49214  
C -0.425418  1.58071  -0.0653306  -1.58023     1.81698    1.3593   
C  0.625784  2.59117  -0.00272274  1.97663    -1.17448   -2.2192   
C  1.22757   3.11365   1.12279     0.0100531   0.542076  -0.149489 
C  2.36509   3.92785   1.06384    -1.16746    -0.287907  -0.740472 
C  2.90133   4.30804  -0.172304   -0.718717   -1.00995    0.55926  
N  4.08939   5.08475  -0.262479    1.05791    -0.299638  -1.03715  
O  4.4914    5.29074  -1.41826    -0.282811    0.233051   1.37396  
O  4.71247   5.37818   0.751657   -0.775304   -0.0362672 -0.728391 
C  2.35623   3.68533  -1.31146     0.500895    0.467905  -0.811788 
C  1.30096   2.81051  -1.23447    -0.149372    0.0692466  0.347517 
C -1.45582  -1.82251  -0.756202    1.07566     0.0552444  0.645019 
C -2.43427  -2.76977  -0.78694    -0.859188    0.121457   1.3373   
H -5.12288  -4.86361   1.47323    -0.0450533   0.455763   0.678801 
H -3.40562  -4.94631   1.05688    -0.272527    0.647709  -0.596092 
H -4.77539  -5.33321  -0.108795    0.63627    -1.59046    0.182847 
H -6.48747  -3.21944   0.768171   -0.608584    0.519826   0.524148 
H -6.0897   -1.87719  -0.409391    0.320779   -1.44373    0.102045 
H -6.40249  -3.64591  -0.859596   -0.967505   -0.211951  -1.39003  
H -4.60629  -1.09044   1.1597     -0.0763003  -0.227011   0.352414 
H -2.80051   0.48013   1.32156     0.240926   -0.627405   0.044123 
H  0.535607 -0.247238 -0.272229   -0.0793581   0.36035   -0.566432 
H -1.35408   2.12908   0.168726   -0.167442   -0.642499  -0.133521 
H  0.740934  2.87781   2.03953     0.104147    0.0121693  0.759258 
H  2.74172   4.26458   1.98676     0.627306    0.467156   0.678439 
H  2.80359   3.89225  -2.2978     -0.126758   -0.0931085  0.656551 
H  0.987636  2.24013  -2.10833     0.00735777  0.400806   0.189058 
H -0.545445 -2.04583  -1.31212    -0.201982    0.285543  -0.0376782
H -2.21451  -3.66754  -1.29351    -0.258034   -0.806298  -0.624715 
36
Energy=-230.927814511 Properties=species:S:1:pos:R:3:forces:R:3
C  2.9383    3.22875    2.44998     0.265856  -1.23201    0.400642 
N  2.27897   3.25674    1.18976    -0.911825   2.41419   -0.248395 
C  2.87834   4.10181    0.18345     0.339932  -1.03753   -0.245425 
C  1.46955   2.26944    0.80767    -1.78102   -2.84526   -0.794368 
C  1.82174   1.37921   -0.243944   -0.162862   0.653939   0.0451362
C  1.08402   0.27812   -0.625513   -0.9544    -0.509482  -1.126    
C -0.144788  0.0349782 -0.0298925  -3.58158    2.51288    2.33326  
C -1.44848  -0.713542  -0.158818    3.32581   -2.87344   -3.3575   
C -2.76209  -0.61173   -0.110244   -0.51397    2.49493    0.190589 
C -3.84073  -1.47333   -0.575452    0.682219  -2.78327    0.892588 
C -4.28388  -1.59783   -1.87546    -0.505859  -0.024185   0.183178 
C -5.19     -2.58781   -2.27453     0.295347   0.576979   1.19308  
C -5.74631  -3.46098   -1.33208     1.6051     0.866363  -0.247718 
N -6.60275  -4.52116   -1.73817    -1.14207   -1.30912    0.95827  
O -7.66498  -4.63605   -1.10701     1.27131    0.17788   -0.977043 
O -6.19503  -5.33048   -2.56375    -0.400854   1.02954    0.42252  
C -5.21001  -3.40553   -0.0313534  -0.857552  -0.764923   0.384684 
C -4.24859  -2.49333    0.326988    0.107191   0.584774  -0.286595 
C -0.55191   0.961717   0.956806    0.749393   0.257826   1.00518  
C  0.214187  1.9924     1.41111     1.42514   -0.218605  -0.170064 
H  2.37057   2.65052    3.17608    -0.512258   0.233846   0.0690137
H  3.22917   4.1756     2.91895    -0.0932276 -0.136039  -0.59481  
H  3.76813   2.55404    2.23715     1.15913    0.315773   0.625051 
H  3.86876   3.69603    0.00745422  0.562096  -0.107642  -0.835528 
H  2.30007   4.21522   -0.777503    0.482211  -0.151563   1.34529  
H  3.06062   4.98996    0.722576   -0.0840972  1.63343   -0.0543476
H  2.67229   1.62617   -0.858453    0.298055  -0.0999227  0.161099 
H  1.37637  -0.278216  -1.5275      0.0484065  0.0408631  0.594123 
H -1.01468  -1.57362   -0.683922   -1.16225   -1.11281   -0.084036 
H -3.24964   0.314879   0.238463    0.484206  -0.0142812  0.206237 
H -3.90971  -0.86183   -2.54713     0.0542022  0.164067  -0.729128 
H -5.45298  -2.59118   -3.29328    -0.428064  -0.283397  -0.889334 
H -5.55997  -4.13152    0.721173    0.183011   0.327917  -0.52719  
H -3.75395  -2.55942    1.29555    -0.3689     0.0791311 -0.206364 
H -1.48289   0.775444   1.49186     0.253699   0.219179  -0.256784 
H -0.120233  2.49063    2.27761    -0.131522   0.919966   0.62069  
36
Energy=-232.261842399 Properties=species:S:1:pos:R:3:forces:R:3
C -0.755431  -3.05602    4.73203  -0.780538   -1.79839     1.35091  
N -1.80289   -2.15956    4.3614   -0.219679   -0.884548    0.77898  
C -2.48137   -1.48782    5.44297  -0.00161791 -0.289763   -0.0460774
C -1.73025   -1.6287     3.14123   0.330153    2.16902    -3.0258   
C -1.38833   -0.263077   2.93972  -0.622848   -0.0516713   0.119456 
C -1.19617    0.32854    1.70875  -0.673205    0.657648    0.184781 
C -1.43357   -0.399714   0.552403 -0.709714   -1.00011     0.236423 
C -1.43648    0.0837998 -0.791852  0.419103   -1.1879     -0.834342 
C -0.88859    1.19993   -1.23045   0.734203    3.15535     0.556263 
C -0.841569   1.80033   -2.55856   0.812582   -2.4721     -1.16589  
C -1.01105    3.09764   -2.99467  -0.197065   -0.0678082  -0.284652 
C -0.895833   3.46455   -4.34095  -0.224013   -1.03903     0.824863 
C -0.670732   2.49302   -5.32361   0.849494   -0.234148    1.1977   
N -0.424907   2.82174   -6.68366  -0.961315    0.904697   -0.768245 
O -0.516306   4.02056   -6.99085   0.342089   -1.36088     0.242909 
O -0.236651   1.9126    -7.48418   0.0997413   0.64691     0.548155 
C -0.387249   1.1917    -4.86671   0.237707   -0.645102   -0.708525 
C -0.406613   0.862098  -3.53411  -0.304164    0.193721   -0.234682 
C -1.86074   -1.73477    0.734901  0.688194    0.0608633  -0.807402 
C -1.95499   -2.35707    1.94299   0.82541     0.781206    0.999789 
H -0.337506  -2.83126    5.71116   0.410152    0.659905    0.0270253
H  0.0714555 -3.29718    4.05441  -0.744872    0.379794   -0.15728  
H -1.41143   -3.89561    4.96421   0.944426   -1.52521    -0.0670676
H -3.49059   -1.24911    5.12509  -0.419683   -0.413024    0.0905645
H -2.47727   -2.06314    6.41235   0.128798    0.664303   -1.22827  
H -1.99228   -0.553317   5.45625   0.512329    1.41946     1.40855  
H -1.3707     0.390542   3.79676   0.323729    0.00766804  0.154254 
H -1.05349    1.41711    1.65217   0.2775     -0.632625    0.0482189
H -1.74104   -0.668606  -1.52994  -0.37994     0.45668     0.187448 
H -0.399054   1.9055    -0.537333 -0.526911   -0.364032    0.266987 
H -1.2696     3.79456   -2.23291  -0.129308    0.757516    0.126754 
H -1.03967    4.48422   -4.55683  -0.0596996   0.866244   -0.548236 
H -0.122088   0.414194  -5.60224  -0.0795186   0.578281    0.322686 
H -0.052094  -0.111716  -3.19775  -0.33406     0.223307   -0.246552 
H -2.00122   -2.36033   -0.146373 -0.149335    0.269442    0.0873336
H -2.09621   -3.40151    1.93281  -0.418123   -0.885676    0.362966 
36
Energy=-231.315053819 Properties=species:S:1:pos:R:3:forces:R:3
C -6.45559   -1.39958   -1.1189     -0.692286  -0.520361  -0.899841 
N -5.48386   -2.22626   -0.489405   -1.40766    0.111424   1.48776  
C -5.79246   -3.63382   -0.405918    0.441859   0.301331   0.32214  
C -4.23108   -1.78195   -0.394329    3.48242    0.940133   0.130059 
C -3.16886   -2.37919   -1.12742    -0.387604  -0.289075   0.712607 
C -1.87123   -1.91282   -1.15723     1.35146   -0.350369   0.603288 
C -1.50853   -0.840288  -0.355986   -1.68412    2.89687    1.58787  
C -0.368372   0.0436727  0.00394798  2.22795   -3.48401   -0.850547 
C -0.0497523  1.31834    0.113491   -1.58115    3.01975   -0.703429 
C  1.2166     2.02822    0.282382    1.08434   -2.85056    1.96931  
C  1.57663    3.34909    0.116295    0.123894  -0.128668  -0.22514  
C  2.85728    3.82802    0.417853   -0.69702   -1.24161   -0.211553 
C  3.86167    2.9487     0.839891   -1.5872     0.256108   0.165701 
N  5.14344    3.43269    1.22135     1.39093   -0.932353   0.591088 
O  6.10512    2.7091     0.918896   -1.04365    1.02902    0.271521 
O  5.22041    4.4274     1.9337     -0.192918  -0.552776  -0.930564 
C  3.46359    1.62652    1.11551     1.03304   -0.496676   0.264076 
C  2.17862    1.18956    0.908745    0.407836   0.404164  -0.195844 
C -2.533     -0.289783   0.447495   -0.534327   0.558405  -0.429819 
C -3.83818   -0.677749   0.40767    -0.325578  -0.874975  -1.11927  
H -6.06179   -0.815284  -1.948       0.541781   0.418024   0.152673 
H -7.06038   -0.736418  -0.489992    0.0592684 -0.381595   0.0997824
H -7.02307   -2.16753   -1.64556    -1.15472    0.467296   0.0543098
H -4.89082   -4.16212   -0.11523    -0.0398569 -0.0960954  0.614635 
H -6.65963   -3.89299    0.266045    0.84903    0.434472  -0.773424 
H -5.90875   -3.87379   -1.4265     -1.04143   -1.34727   -1.20057  
H -3.3547    -3.31934   -1.621      -0.141782   0.0552627 -0.337357 
H -1.09616   -2.51218   -1.65581    -0.431435   0.526528  -0.136532 
H  0.388966  -0.704247   0.269849    0.848082   0.405312  -0.351027 
H -0.818494   2.10663    0.0390865  -0.308864  -0.560465  -0.585932 
H  0.815367   3.97154   -0.29098    -0.182471   0.753749  -0.18608  
H  3.01695    4.85553    0.257362    0.459241   0.90592   -0.0353699
H  4.20395    0.921957   1.52936    -0.329394   0.529278  -0.167399 
H  1.86385    0.206078   1.25636     0.382152   0.320752  -0.244788 
H -2.30591    0.591344   1.04728    -0.0474396 -0.368122  -0.0305172
H -4.53438   -0.0649179  0.908311   -0.872365   0.141166   0.588192 
36
Energy=-230.931163641 Properties=species:S:1:pos:R:3:forces:R:3
C -6.40114  -1.56417   -1.45361    -1.1166    -0.944907  -0.164357 
N -5.8101   -1.48923   -0.161165   -1.50794    0.382932  -0.114104 
C -6.50159  -2.16076    0.911912   -0.218327  -0.125252  -0.90267  
C -4.50027  -1.25637   -0.0834201   3.70198    0.191761   0.304721 
C -3.5905   -2.25005    0.371926   -0.406306   0.460384   0.326338 
C -2.21782  -2.11647    0.384195    1.26924    0.221374   0.974127 
C -1.64236  -0.907543   0.0219714  -1.09368    4.70477   -1.17867  
C -0.380505 -0.0817852 -0.00875511  1.74798   -4.785      2.04379  
C  0.125841  1.12761   -0.147599   -1.81378    1.50015    0.184183 
C  1.4642    1.65902    0.0640452   1.8409    -1.59632   -1.29644  
C  2.08114   1.82481    1.28626     0.258775   0.452546  -0.185009 
C  3.43446   2.16133    1.41135    -0.874526   0.15699   -1.00144  
C  4.20909   2.41804    0.273728   -1.47354   -1.14761    0.450098 
N  5.60313   2.67549    0.385868    1.48977    0.753302  -1.21819  
O  6.00888   3.72961   -0.12803    -0.490007  -1.3299     0.85727  
O  6.33091   1.80017    0.840798   -0.825343   0.874993  -0.0293536
C  3.61005   2.13967   -0.969746    0.951121   0.478762  -0.538085 
C  2.30896   1.71508   -1.07806    -0.586853   0.124918   0.433459 
C -2.53803   0.121238  -0.348915   -0.992059  -0.271577  -0.902704 
C -3.88682  -0.032634  -0.461539   -0.509911  -1.3476    -0.125614 
H -5.86817  -2.21099   -2.14748     0.705398   0.109225  -0.213096 
H -6.64422  -0.630836  -1.97408    -0.0306943 -0.0788606  0.451013 
H -7.2642   -2.18132   -1.2018     -0.828782   0.544152  -0.790293 
H -7.32509  -1.52641    1.22177    -0.644956  -0.109487  -0.148906 
H -6.85594  -3.19453    0.635452    0.411233   0.822887   0.516078 
H -5.82119  -2.10332    1.71593     0.630508  -0.691153   1.11146  
H -3.99268  -3.13723    0.833678   -0.0856139 -0.253744  -0.265865 
H -1.60676  -2.89229    0.867159   -0.233062   0.165916  -0.548923 
H  0.271061 -0.87475    0.378951    1.49884    0.521232  -0.208719 
H -0.522051  1.99666   -0.354674   -0.0475274 -0.36777   -0.296415 
H  1.44094   1.71006    2.12877     0.0125373 -0.0779654  0.740743 
H  3.79913   2.25576    2.39375     0.64803    0.142733   0.785725 
H  4.21141   2.24806   -1.88759    -0.248459  -0.10501    0.589525 
H  1.91306   1.37694   -2.03517     0.141079   0.338837   0.222421 
H -2.12604   1.06805   -0.697483   -0.381206  -0.352248   0.244144 
H -4.41932   0.747176  -0.92977    -0.898234   0.636537  -0.106249 
36
Energy=-231.459191722 Properties=species:S:1:pos:R:3:forces:R:3
C -0.331052   5.59307   0.547625  -1.24449    0.241692    0.246908  
N  0.351632   4.52677   1.19527    1.18362    0.738118   -0.168873  
C  1.15203    4.87882   2.3438    -1.04471    0.493285    0.305741  
C -0.0794791  3.27201   1.07024   -1.35502   -3.11082    -0.140224  
C -0.646035   2.564     2.16576    0.74371   -0.00246924 -0.150212  
C -1.20311    1.30471   2.08769    0.364288  -1.37163     0.42993   
C -1.14556    0.601298  0.893638   0.562697   0.401585   -4.19347   
C -1.4803    -0.689671  0.214033   0.0709934 -0.822402    4.9532    
C -1.79677   -1.22429  -0.948863   0.293945   0.784903   -1.74481   
C -2.05869   -2.61769  -1.23007   -1.1744    -0.163048   -0.534073  
C -1.82158   -3.62737  -0.321091   0.0341655 -0.943819   -0.388111  
C -2.15481   -4.96412  -0.570923   0.119233   1.01825    -0.628867  
C -2.68653   -5.34248  -1.80958   -0.2282     1.602       0.296954  
N -3.13687   -6.6582   -2.10091   -0.132122  -1.65648     0.859186  
O -3.95114   -7.13101  -1.29263    0.942215   0.555744   -1.10803   
O -2.65223   -7.27825  -3.04084   -0.596803   0.793649    0.583615  
C -3.03092   -4.29915  -2.69016   -0.231225  -0.477685   -0.731364  
C -2.78906   -2.98044  -2.3946     0.490881   0.469915    0.340819  
C -0.505734   1.25584  -0.183565  -0.384142   0.929036   -0.414177  
C -0.0439547  2.53678  -0.144252  -0.445257   0.737745    1.1015    
H -1.14537    5.23804  -0.0806417  0.247058  -0.374195   -0.412344  
H  0.25748    6.31446  -0.0305617  0.163869  -0.220635    0.395679  
H -0.877427   6.02287   1.3878    -0.117707   1.24141    -0.14208   
H  1.07386    5.9562    2.44223   -0.199007   0.211714    0.570119  
H  0.863606   4.35334   3.29846    0.527293   0.583916   -1.0349    
H  2.14125    4.726     2.01096    1.50051   -0.654108    0.401116  
H -0.552272   2.98939   3.15181   -0.349669   0.155666    0.0385059 
H -1.50531    0.792576  3.01232   -0.271692   0.40187    -0.481327  
H -1.32464   -1.36111   1.06761   -0.65005   -0.923626   -0.270752  
H -1.78456   -0.623776 -1.87468   -0.480084  -0.0181391   0.514288  
H -1.33449   -3.31774   0.573174   0.205479  -0.35274     0.604785  
H -1.93304   -5.6479    0.197381   0.0645157 -0.910583    0.510367  
H -3.52909   -4.54728  -3.64205    0.233502   0.0755732   0.608452  
H -3.18635   -2.1876   -3.02761    0.29026   -0.305746   -0.00824939
H -0.49096    0.763437 -1.15569    0.234444   0.225675    0.393     
H  0.234976   2.9726   -1.06249    0.6319     0.646387   -0.60231   
36
Energy=-232.215080674 Properties=species:S:1:pos:R:3:forces:R:3
C -4.36681     2.50906   4.08049   0.623987  -1.46291    0.4707    
N -3.84536     3.0592    2.87644  -1.44823    1.71078    0.133773  
C -3.58124     4.47779   2.91547   0.734264  -0.257445   0.935555  
C -3.19591     2.30688   1.98867   1.87822   -2.04758   -1.87694   
C -1.79665     2.44382   1.77472  -0.428636   0.477357  -0.208964  
C -1.04208     1.63601   0.949923  0.286141   0.517512  -0.609466  
C -1.66672     0.66466   0.181697 -1.30268    0.231108   0.301402  
C -1.09555    -0.246213 -0.762044 -0.300286  -0.52804   -1.10676   
C  0.0438193  -0.902611 -0.665677  1.76969   -0.846616   1.95005   
C  0.721015   -1.89525  -1.49505  -1.07402    0.824473  -2.80518   
C  0.763494   -3.26268  -1.32111   0.564463   0.0309769 -0.0853953 
C  1.27257    -4.13355  -2.29209   0.157473   1.34682    0.263666  
C  1.83562    -3.62978  -3.47079  -1.39512    0.497174   1.16015   
N  2.27607    -4.50733  -4.49943   1.15881    0.176217  -1.65277   
O  3.4522     -4.3701   -4.87061  -1.4932    -0.355701   0.54396   
O  1.45441    -5.23124  -5.05048   0.713794   0.398705   0.839417  
C  1.68992    -2.24743  -3.69541   0.712137  -0.0810803 -0.988689  
C  1.10006    -1.41375  -2.77788  -0.0452155 -0.198097   0.473175  
C -3.071       0.573763  0.315528  0.426519  -0.858134  -0.165714  
C -3.8107      1.29735   1.20146   0.980085   0.541945   0.988322  
H -4.71995     1.49272   3.91854  -0.449646  -0.0636524 -0.325401  
H -5.1416      3.05705   4.62864   0.445127   0.156143  -0.466384  
H -3.45057     2.33251   4.64484  -0.141499   0.183118   1.34829   
H -3.8987      4.81282   3.89707   0.4904     0.30459    0.314459  
H -2.51135     4.7642    2.70568  -1.28312   -0.124956   0.141528  
H -4.30571     4.88133   2.26355  -0.266133   1.11055   -1.27452   
H -1.29534     3.2954    2.20545   0.128676  -0.117468   0.333     
H  0.00832999  1.89673   0.757038 -0.440221  -0.379151   0.364557  
H -1.77007    -0.49816  -1.58981   0.326497   0.13599    0.0890165 
H  0.671781   -0.825084  0.23851  -0.47438    0.567931   0.00803363
H  0.409876   -3.60386  -0.376979 -0.203767  -0.634704   0.372905  
H  1.24922    -5.15794  -2.05312   0.0924744 -1.01483   -0.083403  
H  2.04456    -1.82176  -4.64875  -0.227409  -0.352616   0.48602   
H  0.877123   -0.377853 -3.03156   0.314815  -0.295521   0.084661  
H -3.59437    -0.214809 -0.224778  0.187259   0.22986   -0.10337   
H -4.81294     1.00225   1.34045  -1.01728    0.177256   0.150318  
36
Energy=-234.176437129 Properties=species:S:1:pos:R:3:forces:R:3
C  3.3835     4.57965   2.65253     0.0999596  -0.0105973   0.260427  
N  3.62768    4.08955   1.32415    -0.112314   -0.325509   -0.166361  
C  4.56204    4.78294   0.468931   -0.0258632  -0.160611    0.149359  
C  3.02165    2.93643   0.900072   -0.051068    0.15526    -0.0614955 
C  1.82451    2.47245   1.48305     0.150005   -0.0405516  -0.107711  
C  1.20279    1.33469   1.02265     0.182834    0.179208   -0.0561565 
C  1.73863    0.59074  -0.0350008   0.0572392  -0.0989861  -0.0934519 
C  1.14857   -0.612978 -0.556563   -0.172373   -0.131268   -0.0139739 
C  0.0379076 -1.23413  -0.100867    0.13664     0.0398368  -0.0531113 
C -0.539629  -2.44537  -0.629518    0.0414342   0.147309    0.0514728 
C -0.0284726 -3.12311  -1.74244     0.0115132  -0.195524   -0.201416  
C -0.621221  -4.28375  -2.19413     0.182204    0.328199   -0.0474914 
C -1.73467   -4.78788  -1.54088    -0.223777   -0.27763     0.200668  
N -2.3175    -6.01827  -1.99003    -0.200242    0.215254    0.0954085 
O -1.79382   -6.5898   -2.92731    -0.00700681 -0.0428533   0.0242352 
O -3.31684   -6.4122   -1.41199     0.155203   -0.0289031  -0.0931557 
C -2.27118   -4.13309  -0.430013    0.178518    0.0511685  -0.0832854 
C -1.67785   -2.97259   0.00473626  0.0100348   0.00360074  0.0362868 
C  2.92959    1.06042  -0.609151   -0.0785703  -0.259876   -0.159105  
C  3.55164    2.19757  -0.170614    0.112541    0.0140869   0.0111498 
H  4.26175    5.11871   3.01625    -0.058434    0.00562775 -0.0897648 
H  3.21302    3.73314   3.33164     0.0167013   0.21231    -0.127506  
H  2.51655    5.25035   2.70181     0.0447861  -0.00293359 -0.0277275 
H  5.5996     4.45823   0.632963   -0.0912803   0.00459193 -0.0143635 
H  4.29142    4.60453  -0.573348    0.0692524   0.104084    0.0867167 
H  4.50273    5.84927   0.664025   -0.0209666   0.141568    0.0473806 
H  1.36386    3.02885   2.28346     0.0150443   0.00874432  0.00214503
H  0.270982   1.03771   1.46768    -0.0994552  -0.057263    0.103202  
H  1.67304   -1.04489  -1.40302    -0.0155072   0.0741429   0.0905033 
H -0.489201  -0.822426  0.748539    0.00818918  0.0299248   0.00775986
H  0.839296  -2.74646  -2.26569    -0.0850769  -0.0126467   0.0658127 
H -0.251801  -4.80014  -3.06361     0.0885757  -0.0695724  -0.0422762 
H -3.12592   -4.55445   0.0702489  -0.0879958  -0.0226735   0.00944347
H -2.07285   -2.44416   0.861171   -0.0556721  -0.0769705  -0.0122211 
H  3.37685    0.499785 -1.42421    -0.0753952   0.0590754   0.0989446 
H  4.48058    2.48377  -0.645261   -0.0996786   0.0403764   0.109657  
36
Energy=-233.185720496 Properties=species:S:1:pos:R:3:forces:R:3
C  2.32336    4.29636    3.61775    0.0178133   0.417833    0.303843   
N  1.07782    3.64453    3.32061    0.0952937  -0.377873    0.0636437  
C -0.155332   4.15323    3.87385    0.278758    0.310788   -0.096703   
C  1.06614    2.57033    2.47046   -0.0190501  -0.22549     0.0449943  
C  2.21331    1.77623    2.26618   -0.411983    0.0713866   0.000868832
C  2.17961    0.675753   1.44107   -0.30844    -0.0442698  -0.304195   
C  1.00918    0.307863   0.767291   0.12326     1.02011    -0.215256   
C  0.879091  -0.719809  -0.24407    0.609572   -1.58134    -0.599653   
C  1.62367   -0.952861  -1.34785    0.436497    1.62508    -0.343991   
C  1.56181   -1.9713    -2.38679   -0.999409   -1.15368     1.07175    
C  1.75297   -1.89416   -3.77124    0.135724    0.530142    0.516036   
C  1.63642   -3.01799   -4.56237   -0.219657   -0.133606    0.0748636  
C  1.32769   -4.23878   -3.98358    0.048465    0.0668035   0.488771   
N  1.24629   -5.41344   -4.80147   -0.166406   -0.494298   -0.64834    
O  2.11733   -6.25377   -4.68104   -0.262898    0.243454    0.174469   
O  0.316869  -5.48993   -5.58779    0.368253    0.145652    0.30386    
C  1.12705   -4.34817   -2.60576    0.198588   -0.109577   -0.373843   
C  1.23633   -3.21992   -1.82929   -0.0749807  -0.309248   -0.30101    
C -0.12727    1.10351    0.977186  -0.0258996  -0.435525   -0.108656   
C -0.112062   2.19269    1.80533    0.0902782   0.0489354   0.101999   
H  2.23171    4.84044    4.56102    0.0707317  -0.110063   -0.0154504  
H  2.55394    5.03206    2.83517    0.133247   -0.0428138  -0.0019331  
H  3.16283    3.59456    3.6992    -0.331794    0.300074    0.0799202  
H -0.524912   3.55731    4.72072    0.189325    0.00742695 -0.108442   
H  0.0044099  5.18181    4.20233   -0.0771535  -0.0932159   0.0220213  
H -0.914574   4.15191    3.09785   -0.177034    0.242813    0.131197   
H  3.12924    2.00893    2.78516   -0.00947817 -0.13821    -0.107775   
H  3.06449    0.0739971  1.34421    0.161867   -0.122656   -0.145009   
H  0.115212  -1.44162    0.0271802 -0.309027    0.00414776 -0.336298   
H  2.38089   -0.237614  -1.63745    0.130021    0.571659    0.359385   
H  1.99465   -0.951469  -4.24198   -0.00261428  0.0388385   0.100339   
H  1.75702   -2.96617   -5.63097    0.0768051   0.0948977  -0.0813858  
H  0.905469  -5.31085   -2.17853   -0.0459823  -0.0906428   0.0589165  
H  1.08478   -3.27511   -0.760301   0.0157187  -0.123729   -0.126185   
H -1.04812    0.851256   0.460395   0.140039    0.0121892   0.027432   
H -1.02007    2.7733     1.8978     0.121549   -0.165996   -0.0101805  
36
Energy=-232.913101852 Properties=species:S:1:pos:R:3:forces:R:3
C  4.25335  -2.56558   -4.15873  -0.129839   -0.16816    -0.0598307 
N  4.52139  -1.44571   -3.29938  -0.0637994  -0.176587    0.124391  
C  5.68111  -0.621518  -3.54689  -0.154965   -0.159034   -0.286016  
C  3.65572  -1.13638   -2.28364  -0.0377411  -0.0231215   0.312752  
C  2.79803  -2.10457   -1.72216   0.391384    0.401633    0.0128195 
C  1.96124  -1.793     -0.675395 -0.259044    0.604091    0.503366  
C  1.92337  -0.502708  -0.134176  0.0645712   1.07834    -1.70902   
C  0.998532  0.101508   0.82118  -1.57015    -0.548627    1.64582   
C -0.230103  0.655868   0.720256  0.854135   -1.18844    -1.60727   
C -1.21393   1.05146    1.71266   0.634446    0.528975    1.66476   
C -2.41216   0.404979   2.03747   0.430521   -0.0237745  -0.543199  
C -3.17495   0.829621   3.10532   0.00212125  0.243477    0.0665308 
C -2.75307   1.90724    3.86783   0.401958    0.0768916  -0.254652  
N -3.53495   2.31897    4.99678  -0.308291    0.162032    0.810604  
O -4.09441   3.39791    4.94921   0.281869   -0.293007   -0.109048  
O -3.57577   1.5614     5.95198  -0.0362877   0.192902   -0.50089   
C -1.56436   2.576      3.56725  -0.546718   -0.0353034   0.136642  
C -0.817955  2.14987    2.49529  -0.0709824  -0.185127   -0.0157474 
C  2.78069   0.453729  -0.698855 -0.154055   -0.0756299   0.139759  
C  3.62781   0.154752  -1.73101   0.259046   -0.162492   -0.195626  
H  4.22617  -2.23928   -5.20131   0.0809991   0.00668535 -0.0926371 
H  3.26498  -2.9806    -3.91848   0.407257    0.134242   -0.239116  
H  5.00232  -3.36143   -4.06099  -0.0209705   0.0602203   0.0313229 
H  6.42608  -0.674492  -2.73998  -0.201831   -0.122846   -0.0785512 
H  6.14461  -0.936549  -4.48355  -0.00232871  0.0115861   0.13364   
H  5.36111   0.410822  -3.64938   0.189501    0.241419   -0.185174  
H  2.81312  -3.11724   -2.09189  -0.0385769  -0.00359913  0.154277  
H  1.35297  -2.56985   -0.249923 -0.257901   -0.0906722   0.0621954 
H  1.40787  -0.0736807  1.81106  -0.337129    0.174587    0.525803  
H -0.646846  0.846977  -0.258842  0.159486   -0.32602    -0.560906  
H -2.75853  -0.437556   1.45537   0.124828    0.00960443 -0.0328446 
H -4.11034   0.355794   3.34957  -0.0319411  -0.156425   -0.00755469
H -1.24991   3.39904    4.18539   0.0322963   0.11476     0.0155051 
H  0.105649  2.64982    2.23887  -0.0385535  -0.0112747   0.0978964 
H  2.76729   1.46686   -0.308916 -0.0406581  -0.134414   -0.0539348 
H  4.24108   0.95066   -2.13173  -0.0126603  -0.156891    0.0939446 
36
Energy=-233.271345643 Properties=species:S:1:pos:R:3:forces:R:3
C  7.04955   0.641592  -0.5398     0.213332    0.185096    -0.12513   
N  6.04535   0.565364   0.484985  -0.0538512  -0.35349     -0.0567762 
C  6.42228   0.765773   1.86455    0.00547204  0.218675    -0.176752  
C  4.7367    0.353841   0.139316   0.0864553  -0.178375     0.0888408 
C  4.38394  -0.268242  -1.07595   -0.0794974   0.217213     0.302081  
C  3.06802  -0.512118  -1.39512   -0.910631   -0.081969     0.0537087 
C  2.0302   -0.144925  -0.530653  -1.2195      1.2366       2.77638   
C  0.549968 -0.200335  -0.500813   0.514925   -1.25718     -2.83719   
C -0.489551  0.0759379  0.317795   1.18566     0.28859     -0.0548467 
C -1.8923   -0.106406   0.0330881 -0.0270583  -0.27979     -0.186041  
C -2.41793  -0.140958  -1.26373   -0.0361595  -0.0743065   -0.127091  
C -3.76173  -0.370453  -1.47351    0.121355    0.265153    -0.0146932 
C -4.60357  -0.570365  -0.390929  -0.120861   -0.123971     0.223271  
N -5.99056  -0.849622  -0.622447  -0.189793   -0.0197646    0.241938  
O -6.53567  -0.307102  -1.56473    0.157483   -0.120991    -0.0253961 
O -6.54679  -1.60861    0.153768   0.127786    0.204207    -0.105917  
C -4.11076  -0.538043   0.91548    0.022232   -0.124694    -0.268335  
C -2.77213  -0.298978   1.11226    0.158368    0.129262    -0.00257591
C  2.39084   0.472849   0.676379   0.949372    0.240145     0.385054  
C  3.69585   0.709404   1.01304    0.114627    0.177879     0.207199  
H  7.97085   1.05554   -0.122603  -0.12175    -0.102717    -0.00179447
H  6.71507   1.32087   -1.33575    0.0561916  -0.154481     0.0397164 
H  7.27525  -0.336187  -0.983521   0.0274723   0.0561488    0.0726898 
H  7.43681   0.405155   2.08722   -0.299407    0.0662222   -0.323572  
H  6.36383   1.83226    2.08947    0.156238    0.158482     0.293715  
H  5.72346   0.238124   2.50632    0.0212387  -0.108351     0.0989399 
H  5.15291  -0.590202  -1.75967   -0.0487045   0.041359    -0.0128317 
H  2.84423  -1.02469   -2.31256   -0.103289   -0.0777278   -0.260844  
H  0.341558 -0.630162  -1.47545   -1.07145    -0.176085    -0.239749  
H -0.297522  0.493859   1.29621   -0.0302872  -0.108788     0.180671  
H -1.77801   0.0123518 -2.12144    0.0426759  -0.000203502  0.121712  
H -4.18152  -0.374849  -2.46491   -0.00968139 -0.0442541   -0.113411  
H -4.78202  -0.713587   1.73826   -0.0596195   0.00728573   0.0709661 
H -2.36372  -0.267057   2.11272   -0.0922029  -0.00616074   0.0140072 
H  1.60863   0.779894   1.36379    0.387795   -0.0463838   -0.145494  
H  3.89571   1.21318    1.94921    0.125069   -0.0526252   -0.092454  
36
Energy=-233.226974491 Properties=species:S:1:pos:R:3:forces:R:3
C  2.97889    2.76826    4.83557   0.340456   -0.0437458   0.0471305 
N  1.85989    1.94765    4.46276  -0.0273941  -0.328522    0.025475  
C  0.738287   1.83738    5.36573   0.116874    0.411182   -0.0115502 
C  1.83749    1.32196    3.24423   0.0931787  -0.194394    0.0217779 
C  3.02439    1.02595    2.54284  -0.528661   -0.159808    0.0168659 
C  2.99269    0.361367   1.33854  -0.376534   -0.548818   -0.561349  
C  1.78222   -0.0382583  0.760376 -2.04561     1.33068    -0.184651  
C  1.39964   -0.589295  -0.549639  1.96977    -0.997039   -0.52886   
C  0.664567  -0.210209  -1.61875   0.130867    0.0870731   1.45201   
C  0.535828  -0.932356  -2.86108   0.0748107  -0.111175   -0.155492  
C  0.894455  -2.27501   -3.02807   0.080309   -0.0813834  -0.0267132 
C  0.763627  -2.892     -4.25472   0.223308    0.0718946   0.117388  
C  0.271202  -2.17817   -5.33575  -0.208352    0.268003   -0.235301  
N  0.102108  -2.83125   -6.60079   0.0709443  -0.278916   -0.0127732 
O -0.74887   -2.40378   -7.35741   0.151909    0.0841413   0.0682939 
O  0.810896  -3.79645   -6.83311  -0.161585    0.185472    0.0570231 
C -0.0917212 -0.83608   -5.20275  -0.0314071  -0.248195    0.11617   
C  0.0521792 -0.229663  -3.97827  -0.0912635   0.00377153  0.177089  
C  0.606608   0.260025   1.46578  -0.0484407   0.311514    0.207853  
C  0.623772   0.908266   2.67071   0.0613645   0.00659872  0.120304  
H  2.77574    3.81432    4.59333  -0.0290248   0.179926    0.0766334 
H  3.85903    2.46132    4.25421  -0.244501    0.282642    0.49416   
H  3.22046    2.69736    5.90352  -0.170733   -0.119716   -0.203114  
H  0.905585   1.10949    6.17262   0.175079    0.120234   -0.132691  
H  0.543549   2.81835    5.80298  -0.0646693  -0.0230812   0.120667  
H -0.137862   1.52915    4.80361  -0.0122569   0.0707216   0.385361  
H  3.98021    1.29324    2.96402   0.0166227  -0.138363   -0.223809  
H  3.9218     0.11944    0.856109  0.182781    0.0347036  -0.227087  
H  1.98051   -1.5036    -0.618508  0.0446196  -0.370495   -0.756488  
H  0.0718003  0.692123  -1.56169   0.146036    0.22339     0.0219975 
H  1.28028   -2.84923   -2.19736  -0.0830356   0.0871059  -0.00798956
H  1.05919   -3.91687   -4.401    -0.0321846  -0.122648    0.0228606 
H -0.487904  -0.308744  -6.05324   0.00565196  0.0511616  -0.0852675 
H -0.21952    0.808452  -3.84697   0.00456689 -0.0154249  -0.0916325 
H -0.34951   -0.0267135  1.03883   0.159932    0.0658568   0.0631615 
H -0.324263   1.12669    3.14363   0.106575   -0.0943434  -0.167456  
36
Energy=-233.432069789 Properties=species:S:1:pos:R:3:forces:R:3
C -2.10215  -1.16556   -4.50263  -0.114941   -0.062922   -0.359853  
N -0.951351 -1.85943   -3.99403   0.389545   -0.0893311   0.621418  
C -0.489208 -3.06734   -4.63651  -0.157344    0.142429   -0.135099  
C -0.263237 -1.3398    -2.92948  -0.080151   -0.0790092   0.171425  
C -0.87411  -0.460329  -2.01206   0.212862   -0.0910147  -0.153909  
C -0.185569  0.0240797 -0.923823  0.108711   -0.245584   -0.0818222 
C  1.1483   -0.330479  -0.690816 -0.121703   -0.337453    0.0114992 
C  1.92272   0.115735   0.436928  0.240167    0.587103    0.953015  
C  1.47106   0.802916   1.5097   -1.15907     1.02337    -0.65442   
C  2.15935   1.44471    2.61976   1.41015    -1.11288     0.0578732 
C  2.05245   2.7382     3.14386  -0.459603   -0.366726   -0.504171  
C  2.83685   3.13487    4.2068    0.201401   -0.147923    0.0408544 
C  3.74115   2.24544    4.76517  -0.186334   -0.351332   -0.351259  
N  4.52507   2.65653    5.89294   0.478425    0.0860086   0.847     
O  5.60851   3.16929    5.68653  -0.404272   -0.146563   -0.0663404 
O  4.05904   2.44914    7.00099   0.120415    0.0849055  -0.541552  
C  3.87451   0.949166   4.26267   0.030187    0.382353    0.329221  
C  3.09459   0.568682   3.19742   0.191792    0.21073     0.213763  
C  1.7475   -1.20645   -1.60857   0.226825    0.200043    0.248983  
C  1.07096  -1.70669   -2.68765   0.00484401  0.119246   -0.0641873 
H -2.50362  -1.70461   -5.36428   0.0355188  -0.00558844  0.150465  
H -1.80914  -0.164878  -4.84848  -0.099476   -0.0360183   0.0979992 
H -2.89783  -1.06025   -3.75451   0.10152    -0.116297   -0.141875  
H  0.361106 -3.52799   -4.11338  -0.601465    0.19717    -0.133622  
H -1.31069  -3.78441   -4.68547  -0.0112019  -0.105919    0.00534361
H -0.178534 -2.82764   -5.64876   0.16158    -0.12025    -0.371046  
H -1.90767  -0.181148  -2.13956   0.0543069   0.0566272  -0.0152246 
H -0.699937  0.659723  -0.226757 -0.0488417   0.157276    0.06396   
H  2.98216  -0.112417   0.376653  0.00396631  0.0549098   0.0271689 
H  0.420249  1.04761    1.5787   -0.361994   -0.0525082  -0.417669  
H  1.35307   3.44683    2.72269  -0.0149644  -0.0814351  -0.0731627 
H  2.78086   4.13464    4.60235  -0.125555    0.098286   -0.00870267
H  4.57161   0.271982   4.72511   0.0894654  -0.0845101   0.0120493 
H  3.17791  -0.428095   2.78725   0.0563991   0.0641892   0.116589  
H  2.78463  -1.4921    -1.46218  -0.124268    0.0315395   0.0141339 
H  1.60661  -2.35681   -3.3663   -0.0468937   0.137077    0.0911545 
36
Energy=-232.917052785 Properties=species:S:1:pos:R:3:forces:R:3
C  1.5877     5.11777   2.75781    0.531778   0.0404683  -0.111862 
N  1.14392    3.80352   3.13283   -0.263665   0.170886    0.369556 
C  0.446952   3.62566   4.38507   -0.0843017  0.20978    -0.164349 
C  1.3252     2.7436    2.284      0.191019  -0.211622   -0.0674321
C  2.34266    2.74343   1.30775   -0.33123   -0.049024    0.441989 
C  2.54163    1.65716   0.487112  -0.211111  -0.880062   -0.213963 
C  1.73738    0.51569   0.584205  -2.12135    0.623734    0.338632 
C  1.60385   -0.66983  -0.266645   1.44747   -0.819872   -1.6722   
C  0.791067  -1.04769  -1.2784     0.547688   1.9601      1.19294  
C  0.907449  -2.15715  -2.2008     0.374749  -1.51369     0.168184 
C  1.87775   -2.2765   -3.20253   -0.14266    0.332037    0.380273 
C  1.97945   -3.43049  -3.95115   -0.187086  -0.174073   -0.0890187
C  1.11377   -4.48578  -3.71109   -0.220873   0.243757    0.351011 
N  1.25018   -5.69402  -4.47065    0.162705  -0.843133   -0.278594 
O  0.36957   -5.98369  -5.25804    0.178554   0.201558    0.333269 
O  2.24271   -6.37247  -4.2643    -0.32626    0.42398    -0.116718 
C  0.132286  -4.39646  -2.72148    0.218725  -0.0808908  -0.490484 
C  0.0344788 -3.23825  -1.98881    0.100017   0.337471   -0.0105675
C  0.728086   0.524765  1.55882    0.0429512  0.0745875  -0.0758518
C  0.527371   1.59241   2.39082    0.0510183  0.254048    0.262062 
H  1.23202    5.36117   1.7536    -0.0612866  0.065076   -0.0359187
H  2.68584    5.12513   2.72819   -0.0145962  0.313638    0.0848175
H  1.24911    5.90076   3.44785    0.0308576 -0.425129   -0.122314 
H  1.01732    3.03204   5.1139     0.0338462  0.100231   -0.194405 
H  0.232547   4.60711   4.8119     0.0392644 -0.166638    0.0281313
H -0.493814   3.11899   4.19302   -0.282951   0.0362805   0.253526 
H  3.00135    3.59201   1.21568   -0.0375721 -0.0218967  -0.0532277
H  3.35356    1.68149  -0.216235   0.0870129 -0.006725   -0.273985 
H  2.46355   -1.29016  -0.0337814  0.122493  -0.621644   -0.431185 
H -0.0756103 -0.446336 -1.5152    -0.151692   0.363587    0.148548 
H  2.56258   -1.46495  -3.40518   -0.0653842  0.0258803   0.129108 
H  2.70555   -3.52437  -4.74051    0.14646    0.047534   -0.010587 
H -0.516376  -5.23652  -2.54284   -0.103136  -0.0431387   0.0216159
H -0.716769  -3.14101  -1.21751    0.0322937 -0.0861457  -0.0127184
H  0.0798783 -0.341138  1.65214    0.0864808  0.125711   -0.0466751
H -0.286966   1.53722   3.10071    0.179779  -0.00667125 -0.0316124
36
Energy=-232.944502208 Properties=species:S:1:pos:R:3:forces:R:3
C -0.854355   3.73534    4.13549    0.46473     0.120006    0.195093 
N -1.11687    2.43484    3.58362   -0.096985   -0.255502    0.191013 
C -2.2654     1.69068    4.04469   -0.0347201   0.204334   -0.0744118
C -0.321971   1.93229    2.58744    0.0651622   0.0041039   0.187308 
C  1.00783    2.36719    2.41196   -0.312144   -0.167702   -0.191566 
C  1.81028    1.82687    1.43364    0.305917   -0.483969   -0.707577 
C  1.33525    0.832216   0.570947  -2.10251    -2.33481    -0.879527 
C  1.85059    0.0116166 -0.549005   2.59029     1.62908     0.186465 
C  1.57508   -1.13471   -1.21012   -1.62106    -1.00349     0.706137 
C  2.25824   -1.90349   -2.24267    1.23466     1.90007     0.141215 
C  1.87485   -3.04979   -2.94851   -0.380516    0.145439    0.442244 
C  2.6753    -3.56257   -3.94791   -0.0755621   0.0200308   0.329938 
C  3.87251   -2.93814   -4.26002    0.210188    0.140868   -0.215473 
N  4.67646   -3.45275   -5.32967    0.184955    0.128864    0.17782  
O  4.33744   -4.50004   -5.84698   -0.00206559  0.0404272  -0.0423491
O  5.6652    -2.81336   -5.64834   -0.155842   -0.138883   -0.0163284
C  4.28519   -1.79513   -3.57167   -0.0879946  -0.0276601   0.0092531
C  3.48401   -1.29928   -2.57165    0.570649   -0.282517   -0.619395 
C  0.0111848  0.405415   0.753502  -0.725108    0.262173    0.685081 
C -0.793979   0.924049   1.73079   -0.297641   -0.00422511  0.0594386
H -0.871776   4.48934    3.34469   -0.0527136   0.0973217  -0.0197311
H  0.154438   3.73862    4.57042   -0.187232    0.197931    0.195861 
H -1.57311    4.02634    4.91176    0.173016   -0.289603   -0.295831 
H -2.01542    0.667262   4.35937    0.123134    0.268121   -0.0756571
H -2.71895    2.22248    4.88308    0.0703611  -0.149165   -0.080022 
H -2.99048    1.63295    3.23874   -0.427477   -0.106034   -0.0510043
H  1.42216    3.11343    3.07067    0.0292986  -0.00865547 -0.10675  
H  2.83       2.1573     1.35944    0.259848    0.0888868  -0.0759733
H  2.74831    0.560297  -0.815745   0.549787   -0.286879   -0.637369 
H  0.690547  -1.69847   -0.948196  -0.482807    0.106041    0.456909 
H  0.944771  -3.55142   -2.72046   -0.0465713   0.0815617   0.0629138
H  2.4026    -4.45748   -4.48073   -0.0978076  -0.031706   -0.0627551
H  5.21085   -1.31879   -3.84487    0.110018   -0.00219299 -0.030007 
H  3.77933   -0.416792  -2.02143    0.136413   -0.199909   -0.233246 
H -0.390938  -0.356968   0.0933974  0.0142147   0.264602    0.244229 
H -1.81195    0.56378    1.79461    0.0941065   0.073043    0.144054 
36
Energy=-233.966970482 Properties=species:S:1:pos:R:3:forces:R:3
C -2.01609   -3.19514    3.40263  -0.360733   -0.276683    0.4015    
N -1.55641   -1.84888    3.605     0.061356   -0.18035    -0.654286  
C -1.87524   -1.15883    4.83283   0.230489   -0.313356    0.0772594 
C -0.766665  -1.25943    2.65335  -0.139293    0.090439    0.0954595 
C -0.78856   -1.68242    1.3084    0.201656    0.276635    0.0562847 
C -0.0211356 -1.05707    0.352893 -0.0665561  -0.0170604   0.255743  
C  0.815809   0.0159496  0.68054   0.222483   -0.0108422   0.0928616 
C  1.67886    0.684988  -0.256383 -0.0697263   0.168857   -0.30982   
C  1.99087    0.281132  -1.50802  -0.12493     0.0597044   0.164769  
C  2.83165    0.981589  -2.4475   -0.0147905  -0.0701981   0.0879569 
C  3.35074    2.26027   -2.21359   0.122916    0.1923     -0.0321846 
C  4.16371    2.87197   -3.14492  -0.307618    0.0529987   0.129731  
C  4.47289    2.21604   -4.32594   0.16447    -0.165336   -0.234038  
N  5.35281    2.84342   -5.26798  -0.0387743  -0.178401   -0.206247  
O  5.36353    4.05848   -5.32153   0.0514183  -0.0491291   0.139187  
O  6.03129    2.11506   -5.97306  -0.156831    0.1143      0.0909859 
C  3.96765    0.941239  -4.59096   0.127973    0.115797    0.198519  
C  3.15108    0.346108  -3.65991  -0.0300306  -0.0276935   0.0452303 
C  0.830506   0.430198   2.02099   0.160885    0.225428   -0.180271  
C  0.0625716 -0.173451   2.97925  -0.0112624   0.00896269  0.0690302 
H -3.07579   -3.25606    3.66248  -0.077689   -0.0829269  -0.0787546 
H -1.47393   -3.87688    4.07205   0.00151684 -0.0508573  -0.0836158 
H -1.88909   -3.54178    2.36939  -0.0248129   0.143989    0.588682  
H -2.47434   -1.77237    5.52097   0.285451    0.0296742  -0.423152  
H -0.943362  -0.874781   5.32509  -0.12309    -0.0299553   0.325237  
H -2.43447   -0.256858   4.60406  -0.134774    0.237939    0.00640258
H -1.43793   -2.48881    1.00756   0.0588666   0.117428   -0.158169  
H -0.0973679 -1.38402   -0.667799  0.0184441  -0.0632539  -0.14976   
H  2.08925    1.62363    0.10228   0.0312568  -0.135437    0.0304102 
H  1.59902   -0.657011  -1.87567  -0.0125996  -0.0473565   0.0489141 
H  3.12169    2.78856   -1.29865   0.00847805 -0.0782234  -0.0736447 
H  4.54869    3.86491   -2.98682   0.0775383   0.0772326   0.0610851 
H  4.23674    0.445961  -5.50783   0.00109868 -0.0220123  -0.0944653 
H  2.74475   -0.639489  -3.83944   0.0396872   0.0304875  -0.0846881 
H  1.4776     1.25273    2.30976  -0.0716592  -0.104446   -0.0586766 
H  0.145901   0.184164   3.99674  -0.100814   -0.0386553  -0.143475  
36
Energy=-233.373025034 Properties=species:S:1:pos:R:3:forces:R:3
C  0.791375 -4.56878    3.51533  -0.388205     0.0877385   0.0836861 
N  1.87469  -3.73522    3.0723    0.168744    -0.027672    0.282885  
C  3.19724  -3.95174    3.61008  -0.0923159   -0.0775714  -0.222831  
C  1.66976  -2.7931     2.09905  -0.153751     0.196721   -0.0106941 
C  0.392795 -2.2469     1.85551   0.431278    -0.204226   -0.0902326 
C  0.205391 -1.27205    0.902852  0.420571     0.458951   -0.209287  
C  1.2722   -0.791982   0.134302  0.553048    -0.0557446   1.13932   
C  1.27483   0.318887  -0.798652 -1.2475       1.33283    -1.06336   
C  0.861262  1.5947    -0.630406  0.683417    -1.2925      1.20637   
C  0.757583  2.70143   -1.56175  -0.0434088   -0.0125771  -1.53196   
C  1.75827   3.63112   -1.86753  -0.0563827   -0.26915     0.317892  
C  1.57724   4.5555    -2.87511  -0.154457     0.163296    0.209297  
C  0.393267  4.56631   -3.59536  -0.164959    -0.175878   -0.0691254 
N  0.23251   5.50327   -4.66848  -0.288675     0.11316    -0.249648  
O  0.869083  6.53878   -4.62548   0.000767769 -0.228442    0.00274562
O -0.548741  5.2093    -5.55797   0.197844     0.0883728   0.269646  
C -0.626048  3.65452   -3.31209   0.235254     0.226482   -0.0972523 
C -0.437933  2.74479   -2.29976   0.130426    -0.0248331   0.126862  
C  2.53906  -1.34088    0.384104 -0.180726     0.111695   -0.389321  
C  2.74267  -2.30105    1.33752  -0.011834    -0.301808    0.136614  
H  0.592639 -5.35099    2.77856  -0.0584477   -0.200108   -0.0231251 
H -0.117654 -3.95763    3.59901   0.191462    -0.363922    0.251059  
H  0.986645 -5.04351    4.48506   0.090948     0.261095   -0.271043  
H  3.90304  -4.3188     2.85113  -0.0954633   -0.00364604  0.152094  
H  3.57328  -3.0151     4.02568   0.154582     0.0327324  -0.0208311 
H  3.14065  -4.68603    4.40773   0.0102921   -0.0379332   0.0255307 
H -0.452278 -2.56977    2.44206  -0.0431154    0.0742722  -0.162235  
H -0.776127 -0.853515   0.7765   -0.188111     0.10545    -0.114006  
H  1.54472  -0.0106003 -1.797     0.254055     0.287865   -0.153342  
H  0.578217  1.93468    0.356068 -0.0839625   -0.269839    0.422378  
H  2.68902   3.63905   -1.31769  -0.0485061   -0.142634    0.0136226 
H  2.32975   5.29103   -3.10282   0.121861     0.0123202  -0.0496651 
H -1.52901   3.67225   -3.89752  -0.0886481    0.0274882  -0.040656  
H -1.21059   2.02836   -2.05794   0.0068997    0.0343726  -0.0667457 
H  3.38546  -0.997775  -0.202872 -0.119804     0.0197591   0.0830679 
H  3.74297  -2.69542    1.45585  -0.143175     0.0538822   0.112282  
36
Energy=-234.22014142 Properties=species:S:1:pos:R:3:forces:R:3
C -1.34549    0.963614   -5.00545   0.00213075  -0.00393848  -0.0353929  
N -0.0362544  1.36888    -4.55885   0.0174713    0.00239662   0.0131319  
C  0.802942   2.12824    -5.45194  -0.0205321    0.0189228   -0.0147533  
C  0.401258   1.04296    -3.30837   0.0230156   -0.000590598  0.00647183 
C -0.408701   0.324386   -2.40991   0.00701883  -0.00257896   0.00383565 
C  0.0324259 -0.00357988 -1.15133   0.0183505    0.0157907   -0.0122056  
C  1.30798    0.360626   -0.699836 -0.0265353    0.00371762  -0.0214605  
C  1.823      0.0470382   0.605252 -0.0100304   -0.000300157 -0.00094828 
C  1.18584   -0.629364    1.58234   0.010683     0.00856973   0.0174171  
C  1.70967   -0.935057    2.88882  -0.0119334   -0.00413674  -0.00195881 
C  2.98549   -0.542919    3.32535   0.00943027  -0.00198548  -0.0356681  
C  3.43532   -0.863963    4.58285  -0.00425332  -0.000938955  0.0223738  
C  2.6153    -1.58737     5.4477    0.0442674   -0.00343936   0.0272368  
N  3.08213   -1.92263     6.75514  -0.0148729   -0.00180758  -0.00107725 
O  4.20049   -1.56062     7.07391  -0.018896    -0.00109983  -0.0163613  
O  2.33581   -2.55355     7.48228   0.016231     0.0118551   -0.0125963  
C  1.3444    -1.98821     5.04233  -0.0244608   -0.0156834    0.00805333 
C  0.905357  -1.66421     3.78142  -0.0164622    0.00402697  -0.00720932 
C  2.11093    1.07727    -1.59762   0.0349963   -0.00324711   0.0190766  
C  1.6832     1.4092     -2.85879  -0.0442622    0.00670583  -0.02978    
H -1.49637    1.28553    -6.03328   0.00420717   0.000187976  0.014469   
H -2.13143    1.41121    -4.3899   -0.0101222    0.00213869   0.00995312 
H -1.4516    -0.124541   -4.97344  -0.00933824  -0.00806497   0.00374842 
H  1.07032    3.09514    -5.01473  -0.00130278  -0.00640052  -0.00539261 
H  1.72242    1.5861     -5.69112   0.0178355   -0.0123276    0.00669234 
H  0.270463   2.3136     -6.38153  -0.000487015  0.0071905    0.00418123 
H -1.40032    0.0170556  -2.69919   0.00529779   0.00800252  -0.000862037
H -0.631651  -0.554129   -0.503567  0.00175979  -0.00881415   0.0124925  
H  2.82752    0.407171    0.784569  0.00910163   0.00559773  -0.00490388 
H  0.182662  -0.991045    1.40513  -0.0146015   -0.0096426   -0.00549523 
H  3.63055    0.0169946   2.66662  -0.0083185   -0.00434856   0.0160073  
H  4.41598   -0.565775    4.92049   0.00692034   0.000140073  0.00908512 
H  0.727604  -2.54848     5.72903   0.0067671    0.00801017  -0.00991173 
H -0.080253  -1.97455     3.46491   0.0144475    0.00243797   0.00516324 
H  3.10225    1.37826    -1.28769   0.00187396  -0.00294927   0.000464099
H  2.35123    1.95916    -3.50184  -0.0153968   -0.0133968    0.0161235  
36
Energy=-233.474044706 Properties=species:S:1:pos:R:3:forces:R:3
C -3.64888    3.0709     0.237659  -0.155221    -0.0212191  0.0558639 
N -3.30903    1.79041    0.805668   0.00256901  -0.185345  -0.105874  
C -4.26557    1.1448     1.66987   -0.0720804    0.158204   0.0334612 
C -2.1089     1.20473    0.526342   0.113215    -0.0846385  0.0218217 
C -1.17739    1.81164   -0.335959  -0.129246    -0.0997585  0.0899567 
C  0.0306481  1.22164   -0.616535   0.379628    -0.211015   0.192446  
C  0.394894  -0.0116378 -0.0598622 -0.32818      0.553595   0.637484  
C  1.6721    -0.665509  -0.206205   1.03975     -0.254312  -0.714107  
C  2.90355   -0.11887   -0.152304   0.323847     1.8148     0.0213825 
C  4.24221   -0.626181  -0.402363  -0.781975    -1.87142   -0.107351  
C  5.45713    0.0428058 -0.622543  -0.807492     0.326224   0.217919  
C  6.61524   -0.652318  -0.872156   0.112915    -0.321383   0.130392  
C  6.59286   -2.04593   -0.904625  -0.119112     0.174606   0.022432  
N  7.79612   -2.77002   -1.16463    0.330871    -0.207738  -0.0861641 
O  8.8314    -2.35422   -0.676074  -0.188559     0.123803  -0.102141  
O  7.72237   -3.76581   -1.86231   -0.14115      0.0898515  0.183904  
C  5.40253   -2.73619   -0.688149   0.121856    -0.149724  -0.156865  
C  4.24933   -2.03106   -0.442091   0.586097    -0.351643  -0.140795  
C -0.536441  -0.613141   0.797544  -0.0222963   -0.120522  -0.231677  
C -1.74591   -0.0331176  1.08812    0.183068     0.0999965 -0.225909  
H -4.72952    3.19358    0.236289  -0.0813829   -0.0528365  0.0233734 
H -3.29589    3.15268   -0.79465   -0.170999    -0.0417875  0.145804  
H -3.21702    3.88844    0.822031   0.0602942    0.0703277  0.00452865
H -4.48004    1.75573    2.55208   -0.00752811   0.07677   -0.0446811 
H -5.20543    0.94053    1.1488    -0.000269007  0.0969164 -0.0692625 
H -3.85534    0.196259   2.00754   -0.404882     0.233934   0.0646145 
H -1.4008     2.76045   -0.795621   0.104601    -0.0339989  0.0121447 
H  0.705798   1.73111   -1.28609    0.125186    -0.0497775 -0.0280827 
H  1.57231   -1.71095   -0.466942   0.0201881   -0.187321   0.127512  
H  3.0058     0.925093   0.109002  -0.596017     0.476146   0.0243876 
H  5.48898    1.12078   -0.600503  -0.0782832    0.0940572 -0.00748121
H  7.55      -0.141048  -1.04371   -0.0122612    0.0313312  0.00734542
H  5.40941   -3.81548   -0.719127   0.0150556   -0.0164139 -0.00314894
H  3.32471   -2.56474   -0.274198   0.233911    -0.0122262  0.0213025 
H -0.294284  -1.56622    1.24737    0.0248226    0.0136151  0.0209563 
H -2.41645   -0.546673   1.75811    0.319064    -0.161096  -0.0354931 
36
Energy=-233.477079773 Properties=species:S:1:pos:R:3:forces:R:3
C -1.52687    1.9921    -4.70311   0.0667343   0.125001    -0.203633  
N -0.258205   1.33965   -4.49675  -0.174573   -0.0703453    0.12963   
C  0.645227   1.22267   -5.61422  -0.181848    0.0017385   -0.0893953 
C  0.0779187  0.847773  -3.26938   0.0721403  -0.109504     0.227494  
C -0.781719   0.980151  -2.16343   0.249398   -0.231445    -0.16301   
C -0.442848   0.484567  -0.928227  0.517      -0.186673     0.520105  
C  0.773332  -0.175653  -0.707903  0.491549    1.12563     -1.06921   
C  1.33114   -0.624157   0.550958 -0.611857   -0.345665     1.6369    
C  1.79004    0.07134    1.6111   -1.07916     0.0666623   -1.14708   
C  2.13982   -0.442818   2.91273   0.758064   -0.616787     0.432985  
C  1.39036   -1.39044    3.62854   0.0132795   0.159797    -0.454014  
C  1.83004   -1.87923    4.83456   0.154379    0.00825164   0.208199  
C  3.0421    -1.43504    5.36118  -0.0945465   0.0482186   -0.138328  
N  3.50081   -1.94112    6.61545   0.0678795  -0.121139     0.220783  
O  4.53773   -1.49219    7.07003  -0.12931    -0.0395055   -0.0889736 
O  2.82888   -2.7963     7.16407   0.0675689   0.103737    -0.0677539 
C  3.80738   -0.496879   4.67241   0.00567258 -0.00457811   0.144441  
C  3.35698   -0.0124134  3.46822  -0.17903     0.118675    -0.00068792
C  1.62703   -0.30423   -1.81199  -0.197229   -0.143473     0.0771758 
C  1.29944    0.184229  -3.05206  -0.236351    0.0816834   -0.00498281
H -1.3672     2.94766   -5.19735   0.0109337   0.20104     -0.111339  
H -2.03388    2.1814    -3.7523    0.139946    0.0446676   -0.569753  
H -2.18363    1.38962   -5.33719  -0.0227143  -0.0813992   -0.0193042 
H  0.103013   1.0548    -6.54983  -0.0846788   0.0731069    0.167528  
H  1.26467    2.11749   -5.72448  -0.0112751   0.105068    -0.0305437 
H  1.30562    0.374794  -5.44981  -0.107291    0.0201962   -0.298987  
H -1.7309     1.47928   -2.27007   0.0410415  -0.172233     0.295731  
H -1.13965    0.616024  -0.115285  0.0246917  -0.0187453    0.144472  
H  1.24794   -1.7005     0.624864  0.297483   -0.293294     0.313234  
H  1.87301    1.14682    1.53998   0.0745293   0.130012    -0.193042  
H  0.450689  -1.74275    3.23304  -0.0246498   0.0411716   -0.105696  
H  1.25543   -2.60599    5.38795  -0.00873353 -0.000427607  0.00839708
H  4.74218   -0.166967   5.10041   0.0011495  -0.0158442   -0.0130022 
H  3.94911    0.715757   2.93244  -0.0147004  -0.0285051   -0.0114156 
H  2.57599   -0.806662  -1.68402   0.0070327   0.0280973    0.0314061 
H  1.99952    0.0496754 -3.86078   0.0974754  -0.00319504   0.221676  
36
Energy=-233.102787859 Properties=species:S:1:pos:R:3:forces:R:3
C  1.06513   -4.59421  -3.67409  -0.0573334  -0.115418   -0.0199783 
N  0.521246  -4.18041  -2.40491  -0.274155    0.0753477   0.0466142 
C -0.313291  -5.10865  -1.68341   0.0250878  -0.112565   -0.0998281 
C  0.789036  -2.94078  -1.90196  -0.00705789  0.0820429   0.0582003 
C  1.62234   -2.03487  -2.58354  -0.155893   -0.0644861   0.183589  
C  1.89131   -0.787059 -2.0768    0.00437376  0.908756    0.509984  
C  1.35107   -0.354873 -0.858241 -1.00284    -0.899176    2.17484   
C  1.47424    0.854696 -0.041807  1.31885     1.37678    -1.36152   
C  1.24687    1.22176   1.2356   -1.17202    -1.52656    -0.609036  
C  1.36748    2.50189   1.90456   1.1191      1.1349     -0.607912  
C  0.34966    3.36193   2.34777   0.0508094  -0.782195   -0.2362    
C  0.642988   4.59261   2.88267   0.283152    0.141385    0.282443  
C  1.97162    4.99988   2.99478  -0.0769333  -0.222242   -0.111355  
N  2.27888    6.27957   3.54951   0.0708913   0.395025    0.153106  
O  3.27343    6.85532   3.14606  -0.0950646  -0.237241    0.0581354 
O  1.5281     6.72719   4.3979    0.00391206 -0.12425    -0.202598  
C  3.00199    4.16696   2.56493   0.0145275   0.308281    0.104283  
C  2.69738    2.93916   2.02886  -0.0844777   0.127427    0.0159613 
C  0.522556  -1.26086  -0.182163 -0.183994   -0.907894   -0.309898  
C  0.243799  -2.50965  -0.678656  0.0517015   0.140006   -0.0670159 
H  2.07958   -4.95836  -3.52878   0.312701   -0.140395   -0.102544  
H  1.101     -3.76056  -4.38168  -0.192985   -0.207425    0.0569566 
H  0.475807  -5.40345  -4.11476  -0.0549126   0.16405     0.18157   
H -1.2534    -5.29166  -2.21277   0.0140564  -0.0268556  -0.0818539 
H  0.191651  -6.06612  -1.52577   0.0682405   0.0297335  -0.112725  
H -0.550595  -4.68925  -0.708815 -0.0314876  -0.413019   -0.178535  
H  2.06829   -2.31014  -3.52524   0.0825467   0.0942182   0.0908479 
H  2.53853   -0.134114 -2.64112   0.0924289   0.132568   -0.00381068
H  1.88435    1.58029  -0.731892  0.185885    0.978999    0.299277  
H  0.838218   0.498281  1.9271   -0.177167   -0.402924    0.0427162 
H -0.682662   3.05978   2.26687  -0.0429196  -0.0737056  -0.084866  
H -0.137025   5.25656   3.22231  -0.0199302  -0.00282983 -0.0121957 
H  4.02323    4.50423   2.66086   0.0052452   0.00623196  0.00123654
H  3.49536    2.2916    1.69448  -0.05474     0.0174721  -0.00438981
H  0.0861718 -0.966458  0.762421 -0.0147923  -0.129728   -0.162411  
H -0.403869  -3.15774  -0.110543 -0.00480812  0.275686    0.108911  
36
Energy=-233.285181366 Properties=species:S:1:pos:R:3:forces:R:3
C -3.1665      0.896217   3.8822   -0.0740887  -0.111863     0.127694  
N -2.66815    -0.128798   2.99972   0.18889     0.154825    -0.0463168 
C -3.33073    -1.40895    2.97372  -0.121678    0.0805612    0.0405558 
C -1.59104     0.109134   2.19686   0.117622    0.0534284   -0.0732315 
C -0.942728    1.35782    2.18697   0.0222452  -0.238391    -0.218241  
C  0.141639    1.59659    1.3787    0.75467    -0.00980597  -0.673514  
C  0.655083    0.611135   0.525014 -0.0249464  -2.53257     -0.424975  
C  1.77667     0.532592  -0.413578  0.543002    2.19364      0.0280542 
C  2.481      -0.428471  -1.04482  -1.87321     0.108187     0.66778   
C  3.56157    -0.284254  -1.99322   1.09753     0.733186    -0.189869  
C  3.46625     0.264699  -3.28226  -0.347396   -0.0897754    0.512673  
C  4.58149     0.434012  -4.06603   0.354315   -0.0136142   -0.0513002 
C  5.8333      0.0610005 -3.57864  -0.204183   -0.0315896    0.0844217 
N  6.99412     0.235064  -4.39223   0.264455    0.0874121   -0.1985    
O  7.97646    -0.439733  -4.14116  -0.175359    0.0953431    0.0681256 
O  6.939       1.05068   -5.2953   -0.0760378  -0.137153     0.0979351 
C  5.95823    -0.484565  -2.30312   0.125816   -0.10116     -0.220996  
C  4.83593    -0.652166  -1.52853  -0.18572    -0.125936    -0.0836202 
C  0.00553199 -0.630746   0.537236 -0.730086   -0.190408     0.593321  
C -1.07735    -0.883154   1.34181  -0.147633   -0.052635     0.0626247 
H -3.48263     0.447111   4.82093  -0.0370886  -0.067665     0.124473  
H -4.02566     1.41529    3.44705  -0.0333642   0.0630105   -0.0560551 
H -2.38814     1.63165    4.10503  -0.302515   -0.275915     0.101891  
H -3.53789    -1.72391    1.94639  -0.0318109   0.0598469    0.0880069 
H -2.72711    -2.18008    3.46114   0.0568335  -0.0419777   -0.00372431
H -4.27784    -1.33889    3.50298  -0.0374544   0.0607021    0.0136159 
H -1.29202     2.15611    2.82114   0.153059    0.0800415   -0.209825  
H  0.598593    2.57325    1.41066   0.1309      0.095595    -0.0346528 
H  2.06097     1.5677    -0.550033  0.798974    0.242515    -0.605575  
H  2.19818    -1.4632    -0.910869  0.0735373  -0.224969     0.252689  
H  2.50406     0.557502  -3.67212  -0.0879662   0.00212161   0.0792668 
H  4.51123     0.853728  -5.05775  -0.0049597   0.000705305 -0.014999  
H  6.93785    -0.766936  -1.94745   0.00083544  0.0207097    0.00822906
H  4.93072    -1.07557   -0.538749 -0.0242589   0.0476905   -0.0034213 
H  0.370079   -1.41835   -0.107849 -0.167818    0.065584     0.124119  
H -1.52972    -1.86106    1.3059    0.00489027  0.000315883  0.0333425 
36
Energy=-233.601352712 Properties=species:S:1:pos:R:3:forces:R:3
C  1.55432   -2.47687  -5.0994    0.154087    -0.0200697   -0.178379 
N  2.60937   -2.09509  -4.19446  -0.13546      0.00107915   0.294571 
C  3.97436   -2.3801   -4.56068  -0.0362707   -0.146446    -0.122438 
C  2.31974   -1.47927  -3.01199   0.0100675    0.027748     0.143871 
C  0.995625  -1.17505  -2.64624   0.119044     0.0237435    0.112558 
C  0.704745  -0.555326 -1.45564   0.115525     0.0381145    0.137655 
C  1.70974   -0.19532  -0.547946  0.0348483   -0.386011    -0.249913 
C  1.46674    0.435394  0.721112 -0.584151     0.561219     0.47735  
C  0.268243   0.641664  1.30357   0.338933     0.0915445   -1.29856  
C -0.0340464  1.36795   2.51507   0.32817      0.112627     1.32677  
C  0.170844   2.74133   2.7246    0.156481    -0.529073    -0.451048 
C -0.0664211  3.31575   3.94953  -0.36171      0.000752485  0.452444 
C -0.52276    2.52917   5.0063    0.118958    -0.155177    -0.45134  
N -0.768764   3.1242    6.28112  -0.121438     0.338853     0.681517 
O -0.191247   2.66366   7.24949  -0.170058    -0.0871448   -0.331666 
O -1.54424    4.06224   6.33131   0.266702    -0.165083    -0.196159 
C -0.736443   1.16447   4.82708   0.0384622    0.269759     0.307652 
C -0.493336   0.599514  3.59852  -0.0882727    0.124487    -0.280922 
C  3.02728   -0.499182 -0.916844 -0.0993007    0.0671502    0.0954754
C  3.33133   -1.12034  -2.10234  -0.190886     0.091375    -0.0101918
H  1.90077   -2.37573  -6.12536   0.0742003    0.031736    -0.119155 
H  0.674311  -1.83925  -4.97306   0.312502    -0.157231    -0.202802 
H  1.25831   -3.51833  -4.94413  -0.0591924   -0.0724501    0.0386933
H  4.61796   -2.41569  -3.67635  -0.194499    -0.234368    -0.384307 
H  4.05875   -3.33176  -5.0934   -0.163195     0.0362189    0.107392 
H  4.34323   -1.59444  -5.21544   0.217933     0.18119     -0.216465 
H  0.179288  -1.42639  -3.3034   -0.0536341    0.0243567    0.198645 
H -0.328285  -0.344479 -1.22742  -0.023113     0.0257489    0.0239282
H  2.36105    0.781375  1.22251  -0.00883679   0.0447699    0.141487 
H -0.626497   0.295954  0.805055 -0.0489169   -0.260501    -0.0806943
H  0.523864   3.36177   1.91592   0.0571348   -0.0629767   -0.0883259
H  0.0919759  4.37046   4.11421  -0.000627283  0.0242294   -0.0401124
H -1.08914    0.575281  5.66035   0.023562    -0.0375783   -0.0114993
H -0.658207  -0.459192  3.45753   0.0202457    0.0279948   -0.0148221
H  3.83264   -0.237076 -0.244508 -0.0020261   -0.00675113   0.0143856
H  4.36537   -1.32883  -2.32494  -0.0452679    0.176163     0.174398 
36
Energy=-233.524336964 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63059  -1.95863   -0.791566  0.0910573   0.0808447  -0.116026  
N  5.64276  -1.29057   -1.60129  -0.182396    0.252823   -0.0600986 
C  6.01211  -0.841391  -2.92051   0.180429   -0.110704   -0.0193182 
C  4.37943  -1.08809   -1.12763  -0.250813    0.0604008   0.0738061 
C  3.99179  -1.53648    0.148416  0.0954951  -0.0180475  -0.349636  
C  2.71996  -1.33213    0.624713 -0.93348     0.205338   -0.00800322
C  1.74684  -0.668917  -0.134704  1.01592     1.30468    -0.83605   
C  0.399309 -0.228377   0.196229 -0.802727   -0.816396    1.31234   
C -0.133258  0.959892   0.546358  0.871742   -0.534398   -0.588754  
C -1.48838   1.19565    0.97445  -0.400127    0.006836    0.0489321 
C -2.51307   0.240352   0.877203  0.181092    0.022801   -0.0182956 
C -3.78415   0.51515    1.31945  -0.113234    0.06606     0.168756  
C -4.06829   1.75983    1.87958   0.120138   -0.0236174  -0.0585032 
N -5.38947   2.04817    2.33902  -0.27304     0.0312405   0.0877965 
O -5.73035   3.21541    2.4079    0.154561   -0.112931    0.0231497 
O -6.10565   1.10923    2.63778   0.116198    0.0537677  -0.113221  
C -3.07126   2.72619    1.99036  -0.16265     0.0163186  -0.0345321 
C -1.80394   2.44193    1.54234   0.141206   -0.0825302  -0.119857  
C  2.13696  -0.225029  -1.40557   0.267459    0.0374301   0.0401442 
C  3.40519  -0.420603  -1.89243   0.0539914  -0.220885    0.169622  
H  7.61904  -1.79985   -1.21655   0.0113677   0.043055   -0.0707053 
H  6.44769  -3.03645   -0.749038 -0.0256155  -0.0568893   0.0258868 
H  6.6339   -1.56274    0.228051  0.0446324   0.0132003  -0.102859  
H  5.1415   -0.458977  -3.46212   0.560455   -0.201157    0.107263  
H  6.77151  -0.0551545 -2.87906   0.00128517  0.0635508   0.0627175 
H  6.42184  -1.67509   -3.48541   0.111464   -0.170996   -0.16197   
H  4.69579  -2.05416    0.77917  -0.0812633  -0.0198605  -0.0037157 
H  2.47727  -1.6989     1.60974  -0.102824    0.0542007   0.103514  
H -0.219184 -1.11512    0.241573 -0.586839   -0.0309403   0.225045  
H  0.48239   1.8473     0.500835  0.186856    0.00135983  0.107197  
H -2.30741  -0.72667    0.44581   0.00981852  0.0226102  -0.036415  
H -4.57418  -0.216154   1.24427  -0.0163071  -0.00595474 -0.0039695 
H -3.31513   3.68329    2.42668   0.00744118 -0.00581227 -0.0026615 
H -1.02907   3.19047    1.6271   -0.00690191 -0.0179559   0.0110407 
H  1.41528   0.290702  -2.02408   0.0149708   0.0215925   0.0323673 
H  3.6421   -0.0516429 -2.87731  -0.299363    0.070964    0.105007  
36
Energy=-233.254902643 Properties=species:S:1:pos:R:3:forces:R:3
C -2.07506   -1.38948   -4.67473  -0.0204293   0.024902   -0.0120583  
N -1.84954   -1.86329   -3.33214  -0.141667   -0.125184   -0.212517   
C -2.66517   -2.94766   -2.84483  -0.0250264  -0.0575407  -0.0328366  
C -0.882295  -1.30971   -2.54516   0.108285    0.0584082   0.0714885  
C -0.0563559 -0.272161  -3.01519  -0.0395014  -0.260351    0.119994   
C  0.916981   0.284818  -2.22237   0.693728    0.135903    0.6872     
C  1.13611   -0.151651  -0.908973 -1.56519    -0.66712     1.4246     
C  2.00804    0.302238   0.171798  1.59069     1.46225    -0.68029    
C  1.84716    0.651257   1.46428  -1.53605    -1.17123     0.0945482  
C  2.76287    1.14438    2.47735   1.45115     0.439105   -1.07394    
C  2.92409    0.76362    3.81939  -0.639666   -0.140819   -0.57276    
C  3.90555    1.32072    4.6024    0.133068    0.364595    0.0282751  
C  4.76283    2.27781    4.06133  -0.183023   -0.11403    -0.113124   
N  5.78361    2.85887    4.87381   0.319406    0.159146    0.265526   
O  6.85335    3.11762    4.35218  -0.265568    0.0101667  -0.0659862  
O  5.52895    3.06446    6.04713  -0.0447153  -0.179669   -0.167643   
C  4.62741    2.67357    2.73271   0.250397    0.0604801   0.159623   
C  3.64059    2.11202    1.9591    0.298688    0.0838763   0.210606   
C  0.311925  -1.18609   -0.445303 -0.504571   -0.118229   -0.286237   
C -0.665888  -1.74961   -1.22634  -0.105963   -0.135925   -0.213459   
H -1.92483   -0.312722  -4.7043   -0.190829    0.0716163  -0.109696   
H -3.09434   -1.60015   -5.01182   0.158737   -0.0457636   0.197251   
H -1.37175   -1.84787   -5.37587   0.0154321  -0.0633011  -0.112357   
H -3.23176   -3.4174    -3.65468   0.243807    0.163895    0.0646781  
H -2.05718   -3.71286   -2.35352  -0.0153435  -0.0152862  -0.16931    
H -3.37402   -2.56235   -2.11606  -0.277393   -0.0258121   0.232545   
H -0.176134   0.105617  -4.01738   0.14095     0.0171743   0.0582625  
H  1.52236    1.0765    -2.63522   0.0763141   0.13119     0.0454531  
H  2.97837    0.429516  -0.289902  0.724066    0.301723    0.414368   
H  0.878976   0.524008   1.92798  -0.558877   -0.28579    -0.239663   
H  2.26778    0.0244206  4.25109  -0.0549168  -0.0979351  -0.0490126  
H  4.03069    1.03166    5.63458  -0.0183274  -0.0235246   0.000698679
H  5.3023     3.41719    2.33591   0.0116592   0.0064519   0.00240233 
H  3.53368    2.41797    0.928133 -0.00780104 -0.00108089  0.0910985  
H  0.449183  -1.55262    0.562744 -0.0240827   0.0170868  -0.0593979  
H -1.268     -2.54018   -0.808368  0.00256887  0.0206275   0.00166997 
36
Energy=-233.227098504 Properties=species:S:1:pos:R:3:forces:R:3
C  3.59504   -5.35869   -0.0240615   0.168885   -0.0630979    0.0279259  
N  3.98021   -3.99576    0.243969   -0.124635   -0.000801429 -0.320693   
C  5.35998   -3.71952    0.557915   -0.0203947  -0.109946     0.00246444 
C  3.05645   -2.99265    0.201454   -0.0642024   0.112115     0.0242784  
C  1.71167   -3.24473   -0.126622    0.106057    0.281396     0.169618   
C  0.782229  -2.23452   -0.16901    -0.504839    0.794303     0.102135   
C  1.12595   -0.905272   0.111129    1.91544     1.47115     -0.194154   
C  0.406854   0.368765   0.07635    -2.0067     -1.07579      0.0175772  
C  0.691307   1.65753   -0.200013    0.740952   -1.10179      0.488428   
C -0.22298    2.77174   -0.175055   -0.577936    0.267751    -0.180815   
C -1.32176    2.87196    0.693676    0.302729   -0.324838    -0.181785   
C -2.18569    3.93766    0.625597   -0.17762     0.412956    -0.248988   
C -1.97203    4.943     -0.3164      0.382996   -0.521967     0.0654901  
N -2.86943    6.05165   -0.389051   -0.664728    0.787658    -0.0491747  
O -2.50271    7.11682    0.07388     0.0670765  -0.40537     -0.177051   
O -3.95546    5.87182   -0.910592    0.366539   -0.12011      0.210359   
C -0.889431   4.87081   -1.18988    -0.263611    0.265244     0.193027   
C -0.0329816  3.79911   -1.1151      0.181672   -0.212668     0.225591   
C  2.46675   -0.658572   0.436295    0.621751   -0.559087    -0.0793226  
C  3.40487   -1.65921    0.484587   -0.0376227  -0.0728826    0.0862044  
H  4.36229   -5.84167   -0.624802    0.130173   -0.0711213   -0.0869837  
H  2.65224   -5.40206   -0.57741     0.452791   -0.111548     0.110665   
H  3.48419   -5.92799    0.903286   -0.0441301  -0.0353603    0.0701969  
H  5.5567    -3.85122    1.62632     0.0401743  -0.0682051    0.0522528  
H  6.03957   -4.3657    -0.00527538 -0.206058   -0.0538067    0.0250628  
H  5.58419   -2.68795    0.297869    0.208096   -0.170638    -0.0824429  
H  1.38659   -4.24697   -0.353054   -0.217012    0.200849     0.0476057  
H -0.234504  -2.48507   -0.428189   -0.137496    0.0564672   -0.0573141  
H -0.614497   0.0933522  0.304138   -0.726862    0.641662    -0.103229   
H  1.71076    1.93487   -0.428922    0.0960476  -0.0491401   -0.294989   
H -1.49923    2.10128    1.42722     0.0756322  -0.0458177    0.00868202 
H -3.03207    4.01651    1.29046     0.00217834 -0.0450622    0.0413635  
H -0.744758   5.66071   -1.9117      0.0519757  -0.0339955   -0.0230418  
H  0.807372   3.74111   -1.79213    -0.0294573  -0.0128822   -0.000530183
H  2.77353    0.354291   0.65842     0.0167966  -0.133786     0.0153084  
H  4.41929   -1.40298    0.744472   -0.12466     0.108157     0.0962788  
36
Energy=-233.202488375 Properties=species:S:1:pos:R:3:forces:R:3
C  5.53448  -3.25782  -2.0359     0.176785    0.0621413  -0.11112   
N  4.94206  -2.00457  -2.43112   -0.353865   -0.20748    -0.0741891 
C  5.56165  -1.25102  -3.49264    0.129181   -0.174063   -0.0151238 
C  3.80953  -1.5475   -1.823     -0.287214    0.0802625   0.139673  
C  3.17232  -2.28312  -0.80691   -0.0523565   0.28774    -0.314325  
C  2.0324   -1.82233  -0.194991  -0.651702    0.59054     0.193137  
C  1.44795  -0.599681 -0.551479   1.67039     0.672063   -0.334872  
C  0.341494  0.118022  0.0561195 -1.31135    -0.551727    1.20591   
C  0.277049  0.962908  1.10503    0.781635   -1.07659    -0.698738  
C -0.916617  1.45693   1.74405   -0.706103    0.614496   -0.0859902 
C -2.13703   0.762872  1.77463    0.489935    0.0188794  -0.250223  
C -3.25194   1.31264   2.35897   -0.222602    0.367381    0.356506  
C -3.17723   2.57891   2.9375     0.549535   -0.307976   -0.33833   
N -4.33577   3.15279   3.54427   -0.915417    0.434805    0.490006  
O -4.9663    3.97814   2.90818    0.385779   -0.274416    0.104396  
O -4.63166   2.78503   4.66721    0.216546   -0.0193091  -0.420646  
C -1.97947   3.28981   2.92347   -0.443561    0.0192993   0.110499  
C -0.871021  2.7318    2.3339     0.18226    -0.339942   -0.0571033 
C  2.08532   0.129184 -1.56482   -0.0081202  -0.172825    0.0546919 
C  3.22611  -0.318713 -2.18261    0.0952091  -0.27929     0.0184453 
H  6.56419  -3.09225  -1.72746    0.267165   -0.00216638  0.0506201 
H  5.53769  -3.97755  -2.85987   -0.0497282   0.0165266  -0.0638296 
H  4.9949   -3.69449  -1.1906     0.419309    0.0643634  -0.438669  
H  5.98617  -1.91054  -4.25575   -0.118095   -0.0680795   0.135627  
H  4.84482  -0.577681 -3.97155    0.2342     -0.377172   -0.0324781 
H  6.36723  -0.647403 -3.08187    0.298588    0.224119   -0.00227948
H  3.57386  -3.23162  -0.489785  -0.322733    0.0845772   0.148497  
H  1.58502  -2.42874   0.576897  -0.0936643   0.0408617   0.115309  
H -0.577834 -0.216513 -0.406286  -0.530174    0.232567    0.0746059 
H  1.19419   1.29932   1.56793    0.170968    0.013726   -0.0762115 
H -2.20922  -0.217548  1.33067    0.0710481  -0.0237952  -0.0182281 
H -4.19169   0.782613  2.38231    0.0118944  -0.0612265  -0.0183962 
H -1.94591   4.26921   3.37684    0.0604976   0.00997164 -0.0269324 
H  0.059126  3.28189   2.3217    -0.0251424  -0.00876136 -0.0075467 
H  1.66565   1.07785  -1.87021    0.00997486  0.0079566   0.0426522 
H  3.66896   0.291645 -2.95306   -0.129067    0.102546    0.14466   
36
Energy=-232.974315855 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77602  -1.96054   -0.198135   -0.114287  -0.49208    1.70943  
N  5.9198   -1.13323    0.632876    0.234349   0.0261548  0.644223 
C  6.59544  -0.27019    1.58859    -0.237493  -0.434745   0.335408 
C  4.57445  -0.954812   0.430167   -0.777713  -0.766254  -0.489494 
C  4.07619   0.302011   0.0659764  -0.198494   0.407827   1.037    
C  2.73267   0.55295   -0.0848595   0.0448348  0.826569  -0.072662 
C  1.80031  -0.478114   0.0605325  -0.473748   1.6825    -0.382255 
C  0.386908 -0.238224  -0.00534025 -0.57623   -0.617278  -0.345433 
C -0.270162  0.873683  -0.388197    0.390544  -0.438178   0.335207 
C -1.68773   1.0516    -0.373512   -0.132073   0.596223  -0.824335 
C -2.57876   0.0796602  0.0999711   0.366795  -0.555887   0.658306 
C -3.92216   0.296954   0.0971393  -1.66344    0.712248  -0.774802 
C -4.44201   1.44203   -0.54639     0.417245   0.79733    0.254751 
N -5.8541    1.67147   -0.7693      0.316204   0.404424  -0.585176 
O -6.59505   0.720059  -0.621989   -0.139175   0.0302452  0.236043 
O -6.21299   2.77217   -1.20231     0.444916  -1.10352    0.648391 
C -3.56096   2.43844   -1.00795    -0.656116   0.0261713 -0.312875 
C -2.20334   2.24957   -0.949434    0.207262  -0.28195   -0.111056 
C  2.30179  -1.7278     0.266471    0.117396  -1.94412    0.397932 
C  3.62602  -2.01274    0.507368    0.489616   1.01917   -1.33079  
H  6.24588  -2.55405   -0.894631   -0.821116  -0.741203  -0.282321 
H  7.55809  -2.57085    0.323133   -0.969408   0.282163   0.150863 
H  7.29042  -1.26074   -0.741482    1.82447    1.63376   -1.81039  
H  7.08344  -0.972657   2.23237     1.19466   -0.437549   0.425894 
H  7.32413   0.504131   1.26624    -0.622511  -0.471821  -0.322423 
H  5.87592   0.130263   2.29818    -0.352364   0.619284  -0.46955  
H  4.74585   1.14271    0.10112     0.263264   0.0826373 -0.36014  
H  2.40546   1.57934   -0.336513    0.237976  -0.764363   0.212185 
H -0.234416 -1.10752    0.187617    0.207214  -0.0574806  0.25377  
H  0.311412  1.69818   -0.717254    0.240434   0.719336  -0.162258 
H -2.22775  -0.875486   0.525704   -0.0552768  0.755725  -0.210823 
H -4.67543  -0.373365   0.496808    0.349449  -0.213349  -0.0437489
H -4.01459   3.3262    -1.47126     0.353422  -0.449724   0.21043  
H -1.54968   2.98761   -1.45273    -0.300421  -0.592852   0.692843 
H  1.6331   -2.58489    0.2446     -0.129771   0.167604   0.152091 
H  3.89067  -3.04205    0.456911    0.519581  -0.427028   0.535769 
36
Energy=-232.204083114 Properties=species:S:1:pos:R:3:forces:R:3
C  6.87311   -0.842013 -1.25624   -0.544784  -1.37324    1.39756   
N  6.08909   -0.363105 -0.131443   0.227307   0.197734  -0.0814311 
C  6.80254    0.377154  0.897013  -0.152099  -0.609191   0.314772  
C  4.7171    -0.358107 -0.108448  -1.09107   -0.62816   -0.472603  
C  4.0157     0.853722 -0.107266   0.0277585 -0.03659    1.0122    
C  2.64507    0.918309 -0.0179361 -0.642798   0.66236    0.0603751 
C  1.88259   -0.252732  0.0104222 -0.155123   0.970759   0.204194  
C  0.462349  -0.334563  0.232386  -2.19803    0.560151  -0.483665  
C -0.440134   0.539355 -0.253873   0.778825   0.487127  -0.344419  
C -1.8915     0.72398  -0.226015  -0.593223  -2.50542    1.08191   
C -2.50705    1.5965    0.680955   0.930138   0.742828  -0.336138  
C -3.849      1.54841   0.90189   -2.23437   -0.907766  -0.106815  
C -4.61046    0.497697  0.343552   0.775561  -0.632385  -0.806844  
N -5.99577    0.20888   0.652681  -0.246165  -0.0317351  1.35909   
O -6.75623    1.15303   0.574205  -0.13096   -0.132878  -0.115125  
O -6.30936   -0.902058  1.09463    0.753987   1.3011    -1.03537   
C -4.01263   -0.374091 -0.586343  -0.878736  -0.141249   0.450244  
C -2.67082   -0.288222 -0.85908    0.5879     0.219386   0.194293  
C  2.56045   -1.4244   -0.142215   0.543555  -1.81617   -0.00267003
C  3.93106   -1.54347  -0.149871   0.312305   1.38849   -1.12616   
H  6.42209   -0.707395 -2.20328   -0.92762   -0.111489  -0.775114  
H  7.28723   -1.87907  -1.1622    -0.68484    0.396764   0.102657  
H  7.68516   -0.21809  -1.22737    2.39996    1.47807   -0.267892  
H  7.45206   -0.365852  1.31188    1.30079   -0.345544   0.214039  
H  7.38879    1.29128   0.662144  -0.623842  -0.45361   -0.330977  
H  6.15571    0.528478  1.75741   -0.484075   0.630604  -0.282804  
H  4.57383    1.76265   0.0298385  0.173313   0.196038  -0.354376  
H  2.15775    1.91088   0.0166411  0.256871  -0.717086   0.0422087 
H  0.0502737 -1.19554   0.749944   0.36177   -0.0101744  0.161919  
H -0.0815615  1.3162   -0.881751   0.954366   0.886246  -0.411761  
H -1.93964    2.37537   1.21776   -0.106482  -0.591672  -0.464538  
H -4.41291    2.22114   1.53901    0.429694   0.0431     0.113943  
H -4.65469   -1.15473  -1.0187     0.490742   0.312409   0.180676  
H -2.21107   -1.07998  -1.48119   -0.157147   0.885418   0.35311   
H  2.00744   -2.35175  -0.27038   -0.116026   0.119696   0.216874  
H  4.30821   -2.48606  -0.468271   0.662547  -0.433918   0.33864   
36
Energy=-231.419185978 Properties=species:S:1:pos:R:3:forces:R:3
C -1.31654   2.39923   -4.90298  -0.507391    0.232257   0.364038 
N -1.52389   2.09186   -3.49843  -1.7962      2.46968   -1.15376  
C -2.8666    2.46522   -3.06342   0.0545157  -1.52875    1.52382  
C -0.659853  1.41129   -2.67797   1.01372     0.0373755  0.0338233
C -1.0106    0.154064  -2.17116  -0.500902    0.429803   0.597369 
C -0.213038 -0.541521  -1.29318  -0.380892   -0.611335  -0.0519925
C  1.03427  -0.0348006 -0.917721 -1.37997    -1.02162    2.67147  
C  1.51606  -0.667126   0.360735  1.76272    -0.704954  -0.595877 
C  2.0546   -0.168435   1.49031  -0.457566    1.51532    0.163303 
C  2.78796  -0.667833   2.67016  -0.486261   -2.82696   -1.67567  
C  4.00624  -0.153811   3.13318  -0.657136    1.31542   -0.247843 
C  4.78767  -0.863946   3.99168   0.713846   -1.79008    0.882726 
C  4.45689  -2.20472    4.28911  -0.499471   -0.0593331 -0.418584 
N  5.33601  -3.13549    4.9696    0.413371    1.4038     1.24587  
O  4.83012  -4.1571     5.38943   0.317532   -0.178817  -0.327941 
O  6.48604  -2.76855    5.23535  -1.12686    -0.405278  -0.686176 
C  3.22642  -2.72945    3.85011   0.487723   -0.521365   0.368041 
C  2.4058   -1.99217    3.03449   0.174553    0.13232   -0.032273 
C  1.43378   1.11464   -1.52993   1.32659     1.26585    0.0808933
C  0.639675  1.88654   -2.34625  -0.622166   -1.54317   -1.12028  
H -0.542466  3.10291   -5.05812   0.670644    1.222     -0.172844 
H -2.20506   2.64585   -5.53981   0.474984    0.0260943  1.28021  
H -0.969454  1.50058   -5.25156   1.09204    -2.3683    -1.70701  
H -2.73252   2.5325    -2.00344  -0.258808    0.844349   1.10262  
H -3.46044   3.33518   -3.41697   1.23543    -0.651384  -0.31866  
H -3.44645   1.54642   -3.09742  -0.987429   -0.0778552 -0.716156 
H -2.02042  -0.186799  -2.31438  -0.0975421  -0.235451  -0.366485 
H -0.569368 -1.513     -0.901844  0.260567    0.70838   -0.171115 
H  1.63663  -1.73641    0.215643 -0.00871603 -0.248344   0.0226525
H  1.83795   0.841895   1.73238   0.043178    1.48187   -0.597817 
H  4.35833   0.85343    2.85344  -0.472081   -0.560779   0.0205031
H  5.71184  -0.519556   4.44309  -0.0802122   0.244351  -0.360473 
H  2.99907  -3.76655    4.13526   0.0444776   0.537176  -0.260615 
H  1.521    -2.49014    2.59357   0.551412    0.7056     0.424349 
H  2.44892   1.47574   -1.38395  -0.0810973  -0.0202271  0.322934 
H  1.14623   2.64185   -2.89851  -0.236598    0.782365  -0.123043 
36
Energy=-231.478595348 Properties=species:S:1:pos:R:3:forces:R:3
C -4.21424   2.44142    0.921043  -0.271056  -0.493166  -1.65574  
N -2.99867   2.56217    0.136213  -1.76733    0.306637  -0.0860674
C -2.91317   3.80459   -0.61939    1.3692    -0.257791  -0.441818 
C -1.9313    1.70413    0.222179   0.143633  -0.886984   0.0565389
C -0.701664  2.15477    0.717573   0.202885   0.312852  -0.849745 
C  0.417585  1.35731    0.763655   0.2536     0.744498   0.0500486
C  0.348391  0.0184966  0.36829    1.85675    2.15244   -0.392512 
C  1.66648  -0.605275   0.30983    0.630005  -2.17776    0.475449 
C  2.82979  -0.410875  -0.341002   0.618686   2.007      0.265686 
C  4.17986  -1.02793   -0.248529  -2.51515   -2.37514    0.530521 
C  5.36843  -0.772295  -0.944775  -0.798689   1.58117    0.118075 
C  6.38748  -1.67421   -0.950269   0.794678  -2.09572    0.37457  
C  6.18664  -2.95674   -0.393174  -0.594524   0.706392   0.0804911
N  7.12741  -4.04453   -0.570266   0.902502  -0.371155   1.34154  
O  6.7865   -4.99711   -1.24276    0.0314833  0.590887   0.0678484
O  8.16562  -4.0015     0.0991417 -1.03298    0.215051  -1.03228  
C  5.00741  -3.2227     0.328499   0.721083  -0.945462  -0.279698 
C  4.00236  -2.2908     0.38891    0.675427  -0.126117  -0.136035 
C -0.883832 -0.453436   0.0298841 -0.674821  -1.56351   -0.396734 
C -2.01053   0.323259  -0.111867   0.301845   1.01596    1.58079  
H -4.2426    1.58032    1.53433    0.0467028 -1.14401    0.214363 
H -5.18514   2.56753    0.375814   0.84977   -0.455345  -0.139698 
H -4.14575   3.24692    1.55035   -0.300304   2.21391    2.0297   
H -2.8191    3.46305   -1.62962   -0.595303   0.0765791 -1.3023   
H -3.66551   4.62089   -0.573575   0.385202  -1.1199     0.640185 
H -1.90415   4.18407   -0.4799     0.0639757  0.798959   0.527771 
H -0.576236  3.21048    0.879412  -0.0977917  0.164495   0.454142 
H  1.36719   1.78951    1.13154   -0.633482  -0.373131  -0.314865 
H  1.63647  -1.46657    0.970308   0.0482886 -0.375759   0.0892769
H  2.94207   0.493265  -0.885265  -0.471792   0.885051  -0.901406 
H  5.5388    0.177736  -1.47879   -0.354864  -0.452307   0.407429 
H  7.35889  -1.53307   -1.4117    -0.313087   0.361745  -0.166281 
H  4.91208  -4.22413    0.771911  -0.111452   0.511329  -0.220415 
H  3.03672  -2.59036    0.839557   1.03218    0.388973  -0.250783 
H -1.02111  -1.51737   -0.147372   0.227636   0.0285822 -0.202646 
H -2.92839  -0.209244  -0.189705  -0.622908   0.150753  -0.5354   
36
Energy=-231.680938186 Properties=species:S:1:pos:R:3:forces:R:3
C  7.02155   0.036318   -1.0858     0.35026   -0.413908   0.709754 
N  6.10763   0.00301477  0.0424593  2.86501   -1.25682    0.748598 
C  6.79843   0.212853    1.31206   -1.79102    0.995113   0.68386  
C  4.74009  -0.082747   -0.0309044 -0.607632  -0.62311   -0.670474 
C  3.94208   0.985943    0.395213   0.115994  -0.410002   0.931213 
C  2.56826   0.92864     0.406134  -0.618179   0.559411   0.259175 
C  1.90402  -0.201039   -0.0797906 -0.252997   0.858395   0.912855 
C  0.486001 -0.434699   -0.0106504 -1.51432    0.516365  -0.243337 
C -0.462424  0.515513   -0.1213     0.768992  -0.578656  -2.06405  
C -1.8969    0.262753   -0.327457  -0.287931   0.0801944  2.43447  
C -2.80319   0.408434   -1.38586    1.72807   -0.0415947 -0.658037 
C -4.13537   0.198046   -1.20425   -1.89662   -0.0215379  1.47987  
C -4.63826  -0.00203407  0.100602   1.04219   -0.163694  -0.295904 
N -6.05551  -0.0112964   0.39992   -0.711688  -1.20232    0.80419  
O -6.61118   1.05295     0.585621   0.359632  -0.33943   -0.410477 
O -6.585    -1.11343     0.581012   0.689338   1.2984    -0.438185 
C -3.74038  -0.172466    1.17153   -1.39941    0.11749    0.202979 
C -2.39025  -0.0227166   0.979365  -0.35758    0.0579619 -0.33299  
C  2.68154  -1.17441    -0.630808   0.676201  -1.64436   -0.708073 
C  4.05644  -1.19935    -0.588118   0.199717   1.73906   -0.515487 
H  6.87012  -0.763888   -1.76045    0.0632537 -1.21041   -0.582872 
H  8.11463   0.178133   -0.883566  -1.15246   -0.523909   0.505233 
H  6.71862   0.887602   -1.5686    -0.380766   2.44857   -1.93394  
H  6.0485   -0.10503     2.00676   -0.176531  -0.814954   1.11464  
H  7.78288  -0.204474    1.61399   -0.788459   0.0394602 -1.17022  
H  6.74671   1.28339     1.4933     1.03216    0.663995   0.105521 
H  4.41755   1.79783     0.915997   0.145491   0.342179  -0.234232 
H  2.00006   1.79584     0.792118   0.334536  -0.65701   -0.216217 
H  0.122574 -1.45642     0.0439222  0.343562  -0.0478258 -0.0188957
H -0.141612  1.50834    -0.315374   0.176817   0.854335  -0.0159141
H -2.47139   0.659098   -2.40754    0.0927182 -0.213634   0.691892 
H -4.89545   0.231421   -1.97732    0.441513   0.198458  -0.192637 
H -4.17909  -0.359218    2.1621     0.359484   0.12024   -0.424916 
H -1.73172  -0.0197099   1.86909   -0.370236  -0.226532  -0.894806 
H  2.21232  -2.00642    -1.15024   -0.140223   0.0142339  0.243896 
H  4.52253  -1.915      -1.22269    0.661125  -0.514144   0.193517 
36
Energy=-232.167998088 Properties=species:S:1:pos:R:3:forces:R:3
C  5.90827  -2.45542   -2.72566  -0.530302   1.29358    0.622536  
N  5.24564  -2.31626   -1.43837   2.31322   -0.122323   0.408974  
C  6.12637  -2.61072   -0.319167 -0.595927  -0.200675   0.618048  
C  4.03724  -1.71351   -1.19474  -0.960431   0.341767  -0.776805  
C  3.98077  -0.504884  -0.490092 -0.0616728 -0.436046   0.971209  
C  2.79471   0.107942  -0.160721  0.420123   0.393804   0.527686  
C  1.57777  -0.433841  -0.583856  0.679498   1.4747     1.68237   
C  0.36325   0.195837  -0.140103 -1.51857    0.278248  -0.556174  
C  0.103708  1.12143    0.803593  1.10814    1.20375   -1.73622   
C -1.15326   1.87663    0.954222 -0.54076   -2.13535    1.28492   
C -1.53982   3.21969    0.856476  1.43104   -0.0862972 -0.89997   
C -2.78863   3.61974    1.22032  -1.80375   -0.215412   1.18665   
C -3.65305   2.70721    1.86502   0.457772  -0.45384    0.0410877 
N -4.88772   3.08432    2.52497  -0.560829   0.781632  -1.6415    
O -5.53562   2.19336    3.03714   0.147573   0.309211   0.349059  
O -5.29205   4.24329    2.37958   0.70574   -1.05208    0.445596  
C -3.28922   1.34993    1.95175  -0.715614   0.227578   0.556279  
C -2.05334   0.93141    1.52789  -0.409025   0.33526    0.00352827
C  1.64685  -1.52594   -1.39512  -0.81841   -1.29721   -1.00839   
C  2.7997   -2.22025   -1.68094   1.02069    1.50591   -0.26583   
H  6.47847  -3.34034   -2.82671   0.807824  -0.764017   0.410966  
H  6.46254  -1.58004   -3.15266  -0.0846636 -0.33923    0.932022  
H  5.08011  -2.57161   -3.31744  -1.94295   -0.327581  -2.34232   
H  6.17247  -3.68024   -0.326542  0.829685  -1.07938   -0.178412  
H  7.15519  -2.19671   -0.251351 -0.821324   0.161235  -0.41717   
H  5.58047  -2.47647    0.611183  0.0810693  0.786164   0.223065  
H  4.88016  -0.149563  -0.019674  0.310259   0.257435  -0.272462  
H  2.82198   1.04216    0.431209 -0.0473565 -0.684431  -0.457925  
H -0.481845 -0.0959703 -0.756239 -0.268562  -0.122547   0.0426955 
H  0.929693  1.53017    1.32988   0.633659   0.278843   0.620865  
H -0.866577  3.99218    0.448117 -0.215614  -0.679189   0.133681  
H -3.18832   4.62334    1.12281   0.438711   0.0140161 -0.0282945 
H -4.00975   0.672658   2.43208   0.481695   0.281636  -0.212872  
H -1.75011  -0.110656   1.74565  -0.169683   0.842623  -0.50401   
H  0.742566 -1.90169   -1.86768  -0.0997988  0.0226494  0.253667  
H  2.72618  -2.92539   -2.47432   0.298553  -0.794423  -0.0165467 
36
Energy=-231.910746304 Properties=species:S:1:pos:R:3:forces:R:3
C -0.279621  4.16214  -4.06742   1.04259   -0.670454    0.510961  
N -0.15424   2.72559  -3.87986  -0.961003   1.75064    -2.7751    
C -0.14549   2.04287  -5.1692    1.12788   -1.74692     0.742199  
C  0.119431  2.06524  -2.70856  -0.149749   0.173805    0.941199  
C  1.34441   1.40883  -2.53807  -0.384642  -0.951869   -0.429543  
C  1.64453   0.677095 -1.41323   0.678584  -0.342098   -0.26148   
C  0.741249  0.615085 -0.34845   1.55587   -1.11596    -0.385778  
C  0.996245 -0.208108  0.799224 -0.0298181 -0.178399    1.41977   
C  2.09593  -0.914113  1.1262    1.82812    1.25712     0.534387  
C  2.50223  -1.49712   2.42922  -2.80398   -1.15128    -1.14898   
C  3.72881  -1.72907   3.06521   0.377646   1.31907    -0.995317  
C  3.81233  -2.53613   4.15774  -0.799433  -1.50265     1.28827   
C  2.6848   -3.28736   4.55763  -0.165929   0.279716   -0.492957  
N  2.74805  -4.35305   5.53815  -0.0998884  1.04031     1.34144   
O  2.05439  -5.33405   5.3582    0.322855   0.174875   -0.201136  
O  3.37782  -4.12755   6.57755  -0.191396  -0.335231   -1.25768   
C  1.44014  -3.05049   3.94376   0.0294256 -0.93134     0.567839  
C  1.34025  -2.18893   2.88077   0.21234   -0.256095    0.595697  
C -0.382482  1.37718  -0.458243 -1.69945    0.707248    0.472455  
C -0.763967  2.05489  -1.59314   1.64022    0.688804   -0.323101  
H -1.15909   4.44899  -4.57993  -0.78258    0.0141172  -0.952443  
H  0.600583  4.74735  -4.43971  -0.321478  -0.965596   -0.191544  
H -0.404513  4.44498  -3.09071  -0.369387   1.59699     2.6287    
H -0.58178   1.09744  -4.92047  -1.0155    -0.899675   -0.367497  
H -0.595149  2.42098  -6.11223   0.293465   0.469605    1.3585    
H  0.880135  1.71573  -5.31969   0.606079   0.365403   -0.982622  
H  1.9887    1.30726  -3.39306   0.311637   0.335912   -0.0628741 
H  2.61674   0.151794 -1.36081  -0.735962   0.372617   -0.0342421 
H  0.218511 -0.173499  1.55612  -0.161792   0.111462   -0.0442083 
H  2.92894  -0.855641  0.471245  0.639363  -0.00667811 -0.806548  
H  4.66006  -1.24055   2.73222  -0.701222  -0.12123     0.00510617
H  4.70601  -2.7229    4.74334   0.116847   0.190414   -0.401869  
H  0.585563 -3.63562   4.31241   0.381232   0.289502   -0.314416  
H  0.378754 -2.14036   2.33448   0.859762   0.181679    0.543076  
H -1.04786   1.4786    0.395694  0.0325052 -0.263467   -0.00428634
H -1.55562   2.7543   -1.46589  -0.683218   0.11965    -0.515983  
36
Energy=-232.213847671 Properties=species:S:1:pos:R:3:forces:R:3
C  7.06451   0.946886   0.444377  -1.08546     0.653455    -0.203367 
N  5.83169   1.15724    1.18621    2.07702     1.68795      0.328158 
C  6.00116   2.14779    2.23834   -1.15586    -0.131743     0.655646 
C  4.57603   0.722092   0.844358  -0.399896   -0.754917    -0.728865 
C  3.58899   1.6409     0.46747   -0.352301    0.0742269    0.971881 
C  2.29744   1.26698    0.179614  -0.612188    0.535365    -0.138866 
C  1.93299  -0.0823038  0.190884  -0.628968    1.09753     -0.1765   
C  0.591344 -0.562128   0.0074282 -1.84344    -0.428955    -0.965516 
C -0.398363  0.0595027 -0.66243    0.719524    0.715382    -0.0700585
C -1.79517  -0.199551  -1.00629    0.0314865  -2.62935      0.702553 
C -2.84529   0.278274  -0.211474   0.571657    1.0911       0.030104 
C -4.11296  -0.192277  -0.36484   -1.53415    -1.38328     -0.655903 
C -4.34902  -1.29644   -1.21376    0.65202    -0.0325822   -0.090627 
N -5.59682  -2.03383   -1.24773   -0.883189    1.4571      -0.665186 
O -5.59698  -3.10825   -1.81474    0.00915667  0.0334155    0.464024 
O -6.61543  -1.45518   -0.853468   1.1719     -0.69496      0.0273892
C -3.31035  -1.77446   -2.03521   -0.800189   -0.43552      0.079175 
C -2.04352  -1.25894   -1.92753    0.367717    0.330373     0.324052 
C  2.93264  -0.981093   0.411103   0.907642   -1.5703       0.394283 
C  4.21528  -0.653064   0.785295   0.253427    1.3624      -1.15875  
H  7.8443    0.532311   1.02617    0.841713   -0.0251747    0.962684 
H  7.45738   1.76449   -0.213662  -0.542098    0.000594048  0.905368 
H  6.75014   0.208591  -0.192519  -0.24594    -2.13874     -2.15     
H  6.19458   1.55115    3.1059     0.969602   -0.285328     1.03329  
H  6.74685   2.96945    2.18088   -0.553334   -0.750662    -0.670392 
H  5.01736   2.52063    2.51165   -0.165125    0.740875    -0.327616 
H  3.79336   2.68819    0.601164   0.199526    0.22751     -0.367108 
H  1.55813   2.04989   -0.0740546  0.467957   -0.584883     0.222638 
H  0.365192 -1.56608    0.353678   0.177622    0.0539119    0.26904  
H -0.167655  0.98226   -1.13317    0.649327    1.14699     -0.150653 
H -2.69488   1.07511    0.536318   0.208153   -0.487564    -0.543239 
H -4.99094   0.161904   0.164487   0.337515    0.100847     0.233503 
H -3.55204  -2.61349   -2.70318    0.280054    0.414981     0.354475 
H -1.22613  -1.75768   -2.48288   -0.512848    0.721519     0.387202 
H  2.73554  -2.04352    0.290193  -0.19813     0.0876018    0.14809  
H  4.92544  -1.44357    0.731905   0.6201     -0.199164     0.569088 
36
Energy=-232.006114587 Properties=species:S:1:pos:R:3:forces:R:3
C  0.778319   4.21713   4.13397  -0.982389  -0.56635   -1.69707  
N  1.53079    3.95752   2.91816   0.227568   0.110535  -0.220679 
C  2.61351    4.86203   2.56243  -0.661052   0.497996   0.340088 
C  1.46419    2.77543   2.22453  -0.817057  -1.3287    -0.298123 
C  2.56763    1.91419   2.19018   0.241835   0.385668  -0.651469 
C  2.57897    0.750696  1.45742   0.650839  -0.436174  -0.110012 
C  1.43955    0.345522  0.756657  1.97748   -0.704838  -2.33931  
C  1.61559   -0.549391 -0.453646 -0.858011  -0.817535   1.63476  
C  0.598012  -1.09986  -1.1437    1.55352    1.97022   -0.520494 
C  0.787252  -2.14174  -2.14848  -0.93009   -1.39517    0.664355 
C  1.11659   -2.15413  -3.51016   0.548114   1.4421     0.556254 
C  1.17457   -3.3207   -4.2085   -0.592007  -2.14638   -0.377791 
C  0.732443  -4.51828  -3.60361  -0.178271   0.418667   0.509509 
N  0.507597  -5.75152  -4.33189   1.83609   -0.239554  -0.321534 
O -0.151463  -6.61349  -3.7855   -0.167077   0.315702  -0.324915 
O  1.13657   -5.91818  -5.38282  -0.971977   0.436962   0.857706 
C  0.418976  -4.5276   -2.23111  -0.389946  -0.788057  -0.570483 
C  0.420213  -3.36157  -1.5082   -0.0644483  0.0385321 -0.385803 
C  0.323216   1.1098    0.915662 -1.799      0.479978  -0.182797 
C  0.287121   2.32139   1.56648   0.95297   -0.712369   1.57133  
H  1.09139    3.68857   4.99479   0.312643  -1.12178    0.737466 
H -0.33733    4.18081   4.0348    0.848029  -0.457864  -0.250216 
H  1.00797    5.20234   4.29572   0.23367    2.669      0.903042 
H  2.23141    5.79421   2.92449   0.341051   1.01426    0.694446 
H  3.64624    4.7125    2.94397  -0.657223  -0.344698  -0.130863 
H  2.60994    5.08536   1.49862   0.33161   -0.821957  -0.388817 
H  3.50201    2.27102   2.58523   0.0649101 -0.0739558  0.439295 
H  3.49875    0.136103  1.44429  -0.631718   0.408005  -0.129251 
H  2.59425   -0.983632 -0.634253  0.0558881  0.278667   0.325648 
H -0.344686  -0.614539 -1.09803  -0.879239  -0.162235   0.169683 
H  1.37738   -1.23149  -4.05559  -0.125666  -0.404563   0.609925 
H  1.47657   -3.42693  -5.24483  -0.111662   0.412164   0.067691 
H  0.112328  -5.49065  -1.79857   0.109614   0.563476  -0.127296 
H  0.0286961 -3.38661  -0.473133  0.626939   0.209133  -0.734674 
H -0.625335   0.76529   0.510959  0.165132   0.0578053 -0.223996 
H -0.684449   2.70218   1.77416  -0.261079   0.813307  -0.0956033
36
Energy=-232.177560163 Properties=species:S:1:pos:R:3:forces:R:3
C  4.14266   -4.38839   2.66317  -1.7676      -0.277607   1.19007  
N  3.4544    -3.14575   2.96377  -1.53219     -1.17538    0.860169 
C  3.56841   -2.61004   4.32181   1.87176      0.306142  -0.542353 
C  2.76673   -2.40007   2.03967  -0.948804    -0.229936  -0.991251 
C  3.22517   -1.12765   1.67733  -0.545492     0.463169   0.82689  
C  2.54064   -0.311497  0.807798  0.47317      0.54661    0.27823  
C  1.36923   -0.759984  0.1912    1.2638       2.02823    0.125279 
C  0.641492   0.15785  -0.642779 -1.1743       0.0971622 -1.37887  
C  0.738524   1.48727  -0.837405  0.727889    -0.643813   0.926817 
C -0.0433059  2.42991  -1.59646  -0.343379    -0.668857  -1.66661  
C -1.43427    2.47014  -1.43398  -0.0939969   -0.196753   0.917253 
C -2.21411    3.23936  -2.2415   -0.53754      1.03948   -1.7869   
C -1.641      3.87326  -3.36634   0.528405    -0.265134   0.0736443
N -2.41104    4.49118  -4.42807  -0.727691     1.12219    1.339    
O -1.79538    4.92105  -5.38309  -0.254412    -0.358951  -0.147177 
O -3.61237    4.69874  -4.2242    1.11491     -0.635084  -0.30342  
C -0.242977   3.86094  -3.53219  -0.469938     0.176303  -0.584197 
C  0.553197   3.1364   -2.68168   0.144696    -0.376665   0.547817 
C  1.01067   -2.05189   0.432091 -1.12418     -1.4289    -0.341383 
C  1.61323   -2.87506   1.3552    1.62358      0.569312  -0.573609 
H  4.09086   -4.67289   1.64591  -0.593183    -0.161743  -0.95749  
H  3.91925   -5.26281   3.32748  -0.444616     0.629804  -0.458598 
H  5.12002   -4.14427   2.84948   2.97134      0.231729   0.433323 
H  4.23615   -1.80833   4.08218   0.300752     1.6662     0.748786 
H  2.75195   -2.22938   4.97217   0.000562284 -0.805435  -1.09702  
H  4.25975   -3.23903   4.87679  -0.545222    -0.580127   0.354202 
H  4.02862   -0.696645  2.24754   0.436451    -0.0702178 -0.160319 
H  2.9404     0.697865  0.595055 -0.304374    -0.761452   0.124166 
H -0.06342   -0.360386 -1.28581  -0.44211      0.0293982  0.0906694
H  1.51261    2.00256  -0.325967  0.845919     0.345384   0.596223 
H -1.94365    1.91542  -0.628007  0.620509     0.278192  -0.386594 
H -3.28637    3.37415  -2.14896   0.0957776   -0.339844   0.194925 
H  0.158086   4.39663  -4.40441  -0.086129    -0.391494   0.488494 
H  1.62696    3.03313  -2.92994  -0.768847     0.121538   0.549654 
H  0.19249   -2.49563  -0.129954 -0.132326     0.236477   0.0528287
H  1.35119   -3.90437   1.29257  -0.183199    -0.519932   0.657357 
36
Energy=-233.72769781 Properties=species:S:1:pos:R:3:forces:R:3
C -3.86449   -2.53372    0.612097  0.283586   -0.0368509 -0.279788 
N -3.18475   -1.60574    1.50239  -1.16719    -0.511928   0.383095 
C -3.9349    -0.977764   2.59087   0.61604    -0.238959  -0.272706 
C -1.93432   -1.17395    1.19669   0.387608    0.13316   -0.966131 
C -1.54165   -1.01895   -0.153302  1.32077     0.574947   0.811795 
C -0.283679  -0.523476  -0.49091  -0.792458   -0.563358  -0.0141448
C  0.647866  -0.2031     0.502878 -0.381633    0.341292   0.135389 
C  1.93853    0.367778   0.275326  0.497656   -0.107361  -0.957827 
C  2.49641    0.696801  -0.910618 -0.477312    0.0639843 -0.466143 
C  3.86067    1.10654   -1.17866  -0.78821     0.200965  -0.463603 
C  4.92481    0.915906  -0.312389  0.0348064   0.111525   0.83134  
C  6.19687    1.34292   -0.603341 -0.461674   -0.210498   0.0772749
C  6.45172    1.91104   -1.82473  -0.169178    0.149068  -1.22829  
N  7.78526    2.2756    -2.16649   0.564857    0.028473  -0.990142 
O  8.64928    2.27322   -1.31653  -0.1129     -0.0598084  0.697026 
O  8.04337    2.53601   -3.33602  -0.540516    0.0123985  0.178737 
C  5.4285     2.02236   -2.78079  -0.141764    0.439879  -0.0775324
C  4.12733    1.68598   -2.42976   1.25938    -0.116331  -0.224043 
C  0.241686  -0.379665   1.8303    0.0603246   0.287123   0.356084 
C -1.00318   -0.846878   2.17367   0.379985    0.0994041  0.18626  
H -4.04432   -3.51638    1.08699   0.14045     0.417723   0.0361188
H -3.21038   -2.68444   -0.265194 -0.427707   -0.285003   0.527904 
H -4.82752   -2.18068    0.223659  0.0762745   0.239538   0.277474 
H -4.22767   -1.65898    3.41391   0.289257    0.155971  -0.463545 
H -3.30925   -0.160733   2.97218  -0.278503   -0.283306   0.111543 
H -4.82965   -0.535263   2.16686  -0.345891    0.0414905 -0.0114676
H -2.26921   -1.21391   -0.888957 -0.332232   -0.0403455 -0.887433 
H -0.0413228 -0.418444  -1.54293  -0.00937093  0.0593534  0.198956 
H  2.5513     0.513057   1.12799   0.34444    -0.0705103  0.825442 
H  1.84392    0.705275  -1.7935    0.353225   -0.138296   0.278588 
H  4.72591    0.489012   0.652896  0.0441947  -0.232898   0.178218 
H  7.01959    1.20903    0.045586  0.506315   -0.129371   0.740539 
H  5.69199    2.43552   -3.76541  -0.271253   -0.230725   0.550031 
H  3.34911    1.79724   -3.15227  -0.31469     0.0823122 -0.208433 
H  0.914186  -0.0658284  2.62509  -0.0276229  -0.226142  -0.129264 
H -1.23625   -0.994045   3.21008  -0.119065    0.043085   0.258673 
36
Energy=-232.495421865 Properties=species:S:1:pos:R:3:forces:R:3
C -0.828589  3.39848   -4.28359    0.0656883  -0.274163  -1.14643  
N  0.496111  2.9051    -3.93814   -0.847994    0.598844  -0.939274 
C  1.63472   3.16516   -4.821     -0.229293    0.497151   0.865205 
C  0.605237  2.01742   -2.91658   -0.60662    -1.02813    0.539937 
C -0.425877  1.08113   -2.66987    1.43536    -0.1921     1.02384  
C -0.311356  0.123719  -1.66378    0.0897814  -0.0528457  0.471364 
C  0.81653   0.0888145 -0.836323   1.77512     0.543494   0.0121262
C  1.49727  -0.722926   0.22853   -3.04085    -1.01069    1.31179  
C  1.15588  -0.654875   1.5342     0.00633122  0.978758  -0.983071 
C  1.61408  -1.48984    2.62971   -0.600948   -0.245183   0.347288 
C  2.9231   -1.83436    2.92455    0.294477   -0.0602228 -0.842547 
C  3.24637  -2.6935     3.94558   -0.1822      0.287508   0.102617 
C  2.25284  -3.17428    4.75875   -1.30235     0.49244    0.493759 
N  2.5713   -3.97578    5.89248    1.15009    -0.727358   0.855638 
O  1.94997  -4.99491    6.10295   -0.691813    0.106284  -0.289988 
O  3.52694  -3.65704    6.59063   -0.337848    0.401767  -0.622382 
C  0.922823 -2.76349    4.56971   -0.121495   -0.586622  -0.137004 
C  0.600244 -1.98226    3.46743    0.628171   -0.215176   0.977122 
C  1.81583   1.035     -1.08992    0.20983     0.396294  -0.598543 
C  1.72201   1.96866   -2.0926     0.203447    0.174538   0.0669995
H -1.64837   2.75892   -3.90622    0.587098    0.47323   -0.223226 
H -0.866871  3.3999    -5.38756   -0.343939    0.0283111  0.244058 
H -1.04578   4.42514   -3.96461    0.395873   -0.0611991  0.228122 
H  1.39156   3.39942   -5.87606   -0.258114   -0.122171   0.778007 
H  2.17114   4.00163   -4.35522    0.252598    0.147698  -0.540222 
H  2.28935   2.30088   -4.79557    0.0747048  -0.180191  -0.0884521
H -1.24444   1.08481   -3.33205   -0.794958   -0.363563  -0.266337 
H -1.13066  -0.573689  -1.52641    0.165565   -0.0343244  0.0324322
H  2.05231  -1.57944   -0.0577528  0.724141   -0.346301  -0.562561 
H  0.454552  0.13441    1.83496    0.152211   -0.359092  -0.10724  
H  3.70236  -1.47553    2.27835    0.220644    0.165666  -0.0992609
H  4.23787  -2.96981    4.18323    0.898798   -0.128962  -0.0629378
H  0.168159 -3.13314    5.27926    0.3171      0.266127  -0.508502 
H -0.416532 -1.6946     3.31427   -0.344093    0.0960669 -0.128563 
H  2.73763   0.983204  -0.515424  -0.185776    0.198054  -0.0295447
H  2.50803   2.68901   -2.20826    0.241262    0.136068  -0.174226 
36
Energy=-233.039463102 Properties=species:S:1:pos:R:3:forces:R:3
C -2.56395  -1.13168   4.10123   -0.122858  -0.946756   -0.397619 
N -2.78338  -0.453801  2.83275   -0.822742   0.22079     0.617473 
C -4.13703  -0.234111  2.3186     0.293685   0.129627    1.07741  
C -1.72445  -0.231661  2.01251    1.08262   -0.591055   -0.324523 
C -0.654976 -1.15585   1.95956    0.274198   1.10644    -1.01538  
C  0.414888 -0.978399  1.08442   -0.29435   -0.0280026   0.653514 
C  0.482099  0.148856  0.258096  -0.80901   -0.096599   -0.125893 
C  1.48773   0.469794 -0.708347   1.84077   -0.987913   -0.366346 
C  2.66443  -0.176945 -0.860136   0.205773  -0.689427    1.94992  
C  3.90192   0.172123 -1.55925   -1.18876    0.202707   -1.84456  
C  5.16987   0.50283  -1.10971   -0.556963   0.103154    0.961273 
C  6.1869    0.850016 -1.96427   -0.271519  -0.0967849  -0.112618 
C  5.9746    0.796845 -3.31763   -0.877786  -0.621693   -0.923061 
N  7.04324   1.0673   -4.21932    1.08069   -0.418498   -0.966652 
O  7.72971   2.05242  -4.05425   -0.21727    0.357021    0.541687 
O  7.28627   0.264357 -5.11289   -0.761242   0.105009    0.427379 
C  4.73982   0.357753 -3.82356    0.067674   0.30026    -0.341503 
C  3.69029   0.115948 -2.94639    1.42041    0.156705   -0.713635 
C -0.579861  1.05647   0.339789  -0.286123   0.116164   -0.32205  
C -1.64907   0.879715  1.18326    0.125866   0.230928   -0.21744  
H -1.57759  -0.913299  4.55165   -0.464913   0.117522   -0.529727 
H -2.6184   -2.21418   3.88804    0.117691  -0.0583169   0.47419  
H -3.322    -0.928154  4.86732    0.0101026  0.3156     -0.448337 
H -4.43123  -0.792462  1.40819    0.514564   0.0244565   0.51493  
H -4.80764  -0.477639  3.15248   -0.0683386 -0.0231627  -0.418694 
H -4.22915   0.828678  2.12326   -0.313477   0.204149   -0.213536 
H -0.743377 -2.02462   2.54775    0.220512  -0.772923    0.476021 
H  1.20226  -1.72443   1.08203   -0.124397   0.105564   -0.100761 
H  1.32304   1.28537  -1.36512   -0.23513    0.919075   -0.124937 
H  2.80339  -1.11456  -0.306193  -0.0509443  0.361075    0.254155 
H  5.3349    0.564484 -0.0502141  0.100556  -0.0923338   0.289789 
H  7.15862   1.10777  -1.63991    0.662599   0.293677    0.559809 
H  4.63343   0.280477 -4.91549   -0.0628622  0.00198554  0.62953  
H  2.74623  -0.192466 -3.3384    -0.346988  -0.0258314  -0.0878607
H -0.594923  1.90089  -0.345165   0.0994885 -0.0331098   0.24589  
H -2.41088   1.6335    1.22295   -0.241535   0.110495   -0.0778438
36
Energy=-231.814879611 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78554  -0.0143266   1.90152   -0.405618    0.249247   0.826003 
N  5.90247   0.831398    1.11316    0.753798    0.508105  -0.0343803
C  6.16949   2.26186     0.947833   0.768641   -0.692344   0.121496 
C  4.70001   0.342467    0.715014  -0.920318   -0.917689   0.489629 
C  3.99264  -0.569214    1.53304   -0.594799    0.147032  -1.42998  
C  2.73177  -1.04049     1.1724     0.316068   -0.15103   -0.0466054
C  2.14463  -0.654967   -0.0378341 -1.38732     3.3977     0.398189 
C  0.632597 -0.551575   -0.272669  -0.301646   -1.75568   -0.417643 
C -0.410761  0.266104   -0.534878   2.5227      1.75612   -0.586298 
C -1.82926   0.120886   -0.883282  -0.0399098  -2.1832     1.21685  
C -2.42125   0.164387   -2.135      0.767957    0.768724  -0.135832 
C -3.73817  -0.166326   -2.33871   -0.00721247 -0.0935229  0.306252 
C -4.48423  -0.631698   -1.28689    0.526042   -0.638816   1.3115   
N -5.82068  -1.08059    -1.49006   -1.4691     -0.734204  -1.02388  
O -6.7444   -0.416928   -1.07142    0.348888    0.344457   0.504527 
O -6.01337  -2.09371    -2.1524     0.760368    0.423846   0.353126 
C -3.89624  -0.801088   -0.0223717 -0.578546    0.519763   0.149065 
C -2.59656  -0.359489    0.190306  -0.993023   -0.507042  -0.598375 
C  2.87053   0.235276   -0.837038  -0.0369996   0.366691  -0.179169 
C  4.10412   0.72213    -0.480503   0.0308793  -0.210422  -0.429606 
H  6.80979  -1.06501     1.5566    -0.257538    0.627712  -0.0919333
H  6.39624   0.00489694  2.9351     0.378087   -0.306124   0.0807733
H  7.82451   0.332966    1.95514   -0.361234    0.21043   -0.373996 
H  5.32006   2.9566      1.09936    0.256318   -0.790247   0.10719  
H  6.98524   2.49432     1.64417   -0.310255    0.245027  -0.116541 
H  6.55148   2.38937    -0.0591391  0.111343    0.452536  -0.335227 
H  4.42199  -0.810067    2.46374    0.16716    -0.493577   0.771703 
H  2.23338  -1.73164     1.84355   -0.122111    0.213858  -0.0483844
H  0.438386 -1.58946    -0.365981  -1.30771    -1.31745    0.102348 
H -0.208045  1.34323    -0.598148   0.428765    0.0356768  0.26181  
H -1.84618   0.546628   -2.95765    0.184193   -0.0675481 -0.277562 
H -4.20724  -0.136465   -3.28474   -0.11998     0.212993  -0.885902 
H -4.51892  -1.22755     0.777637   0.493191    0.271231  -0.335907 
H -2.16362  -0.466963    1.16038    0.205718   -0.0169687  0.303206 
H  2.40724   0.613938   -1.74501    0.0768345  -0.144434   0.116692 
H  4.62258   1.37244    -1.15756    0.116366    0.269149  -0.0731427
36
Energy=-232.007725716 Properties=species:S:1:pos:R:3:forces:R:3
C -1.77338    4.28697   2.71109   -0.582393   -0.053325   1.22068    
N -1.71981    2.83309   2.74699   -0.0644067   0.25223    0.150225   
C -2.45685    2.04435   3.73663   -0.287418    0.994054  -0.2736     
C -0.772397   2.21362   1.99724    1.39156     0.133876  -0.501298   
C  0.479943   2.83213   1.7741    -0.243466   -1.50187   -0.702811   
C  1.48803    2.19165   1.0561     0.231734   -0.318956  -0.334877   
C  1.27303    0.927496  0.495997  -0.952429   -2.52385   -0.131501   
C  1.97492   -0.322699 -0.0621715  1.99187     2.39741   -1.85171    
C  1.89312   -0.812074 -1.31906   -1.88419     0.664669   1.04015    
C  2.65798   -1.85809  -1.99136    1.37141     0.431824   0.0370436  
C  2.42222   -3.21655  -2.12605   -0.619328    0.200109   0.850648   
C  3.3119    -4.06076  -2.74324   -0.0705364   0.36415   -0.25398    
C  4.44222   -3.54088  -3.31908   -0.0134886   1.10084   -0.472355   
N  5.3066    -4.40714  -4.04777    1.87579    -0.409348  -0.513581   
O  4.90909   -5.00119  -5.02658   -0.775764    0.108718   0.23183    
O  6.47508   -4.48576  -3.68622   -0.598154    0.362693   0.262921   
C  4.66881   -2.15453  -3.30753    0.602038   -0.30912    0.14213    
C  3.81552   -1.32982  -2.58562    0.2947     -1.01623   -0.775277   
C  0.0210093  0.342952  0.717211  -0.896191    0.243591   0.458698   
C -0.971344   0.956636  1.44144   -0.240465   -0.132073  -0.0935543  
H -0.895631   4.76105   3.1889    -0.319982   -0.11505    0.000437075
H -2.67531    4.56288   3.28608    0.38698     0.123863  -0.172964   
H -1.88702    4.74137   1.71935    0.113372   -0.641188  -0.0147987  
H -1.95973    1.13602   4.13027    0.12158     0.763561  -0.467576   
H -2.69734    2.73591   4.55412    0.0728903  -0.392271   0.0831591  
H -3.39016    1.75683   3.265     -0.441339   -0.368945   0.11951    
H  0.646572   3.75931   2.24433    0.422527    0.787404   0.111245   
H  2.43074    2.71163   0.924082  -0.00598299 -0.15617    0.019634   
H  2.85029   -0.582152  0.476396   0.545611   -0.538756   0.765325   
H  1.07994   -0.440755 -1.95636    0.150462    0.0252437  0.174068   
H  1.54781   -3.63068  -1.6597    -0.270671   -0.120494   0.0564682  
H  3.15065   -5.09898  -2.8527    -0.369754   -0.825499   0.150081   
H  5.56155   -1.77839  -3.82825   -0.531425   -0.0639075  0.366084   
H  4.00745   -0.27983  -2.55879    0.0523205   0.350859   0.0977849  
H -0.148795  -0.670608  0.361817  -0.213806    0.316915   0.0166226  
H -1.92096    0.468331  1.54099   -0.243653   -0.134953   0.205145   
36
Energy=-232.36985371 Properties=species:S:1:pos:R:3:forces:R:3
C  5.34979     -4.02972   1.02848     0.277259  -0.333699   -0.280226  
N  5.14903     -2.84621   0.206593    1.32138    0.00304064  0.640536  
C  6.30936     -2.08909  -0.267447   -0.375241  -0.811373   -0.393176  
C  3.90538     -2.30844   0.119335   -0.975692   0.159626    0.936034  
C  3.00918     -2.39914   1.20988    -0.76844    0.554991   -1.33264   
C  1.74899     -1.80596   1.1649      0.0796157 -0.363677   -0.0304372 
C  1.31596     -1.13552   0.0155343   1.34507    3.55256    -0.326701  
C  0.338822     0.054135 -0.00737042 -1.19196   -1.93268     0.0269434 
C  0.151376     1.34459  -0.36169     1.95897   -0.960756   -0.963288  
C -1.06141      2.14205  -0.429478    0.226836   0.0844455   0.909035  
C -2.33108      1.6064   -0.57151    -0.066214  -0.587224   -0.395188  
C -3.46353      2.38263  -0.558531    0.244224  -0.00750842 -0.0742178 
C -3.3528       3.72816  -0.320237    0.815948   0.956471    0.561647  
N -4.52351      4.53232  -0.215752   -0.904869   0.761873    0.793135  
O -5.4279       4.37817  -1.00776     0.136703  -0.489235   -0.480503  
O -4.6184       5.32743   0.712166    0.719918  -0.29795    -0.299335  
C -2.09655      4.29929  -0.0574206  -0.0234335  0.250495   -0.337624  
C -0.953367     3.52024  -0.182426   -0.942301   0.22414     0.185397  
C  2.21428     -1.07266  -1.05556     0.341731   0.212343   -0.290695  
C  3.46627     -1.63535  -1.01319    -0.303351  -0.184211   -0.420467  
H  6.41755     -4.3131    1.08375    -0.523209   0.313477   -0.200298  
H  4.79473     -4.85296   0.544325    0.232926   0.095589    0.181751  
H  4.97731     -3.96833   2.05826     0.200104   0.247574   -0.13368   
H  7.05356     -1.78732   0.495607   -0.565405  -0.373589   -0.114348  
H  6.77476     -2.73219  -1.0252      0.4457     0.258339    0.103904  
H  5.94347     -1.20094  -0.770929    0.0615589  0.141575    0.0879483 
H  3.36656     -2.86054   2.08619    -0.1004    -0.374318    0.810398  
H  1.10792     -1.90147   2.03463     0.0629103  0.239837   -0.0674447 
H -0.538571    -0.487411  0.238693   -1.66017    0.149043    0.786847  
H  1.01321      1.88951  -0.768615   -0.0364691 -0.0499987   0.439938  
H -2.42093      0.556154 -0.777626   -0.0573376 -0.272727    0.0916277 
H -4.43909      1.99256  -0.668125   -0.693239  -0.555813   -0.243313  
H -2.06298      5.37244   0.180985    0.131313  -0.634368   -0.124791  
H  0.000819965  3.96607  -0.00695003  0.375917   0.123376    0.00820686
H  1.93712     -0.491986 -1.93217    -0.0107228 -0.169267    0.131536  
H  4.09041     -1.58248  -1.8837      0.220381   0.0695983  -0.186512  
36
Energy=-232.746708367 Properties=species:S:1:pos:R:3:forces:R:3
C  0.339863  5.39016   1.8794     0.563043   0.144313  -0.647704 
N  0.957912  4.24756   2.53433   -0.212339   1.64777    0.648439 
C  1.83633   4.4693    3.68433   -0.81497   -0.383954   0.0679703
C  0.890153  3.02749   1.94245    0.0713331 -0.365555  -1.13454  
C  0.899432  2.91544   0.532465  -0.118017  -1.27333    0.61953  
C  0.888149  1.67213  -0.0968483 -0.138334   0.900171   0.332694 
C  0.824203  0.49265   0.653325   1.18448    0.952226  -0.344069 
C  1.00707  -0.792479  0.0314783 -0.252796  -1.39592   -1.20856  
C  1.63813  -1.2079   -1.08885    1.60264    1.77942    0.241167 
C  1.73742  -2.44768  -1.868     -2.01657   -0.648807   0.880503 
C  2.71394  -3.42849  -1.80819    0.654775   0.822678   0.117435 
C  2.59382  -4.62829  -2.46484   -0.201066   0.233571  -0.180394 
C  1.4369   -4.90894  -3.14474   -1.2186     0.488691   0.442424 
N  1.26792  -6.19933  -3.72392   -0.172334  -1.14383   -1.63543  
O  0.520734 -7.0138   -3.2266    -0.0965728  0.468183   0.59056  
O  1.85049  -6.4296   -4.7774     0.164679   0.518393   0.604471 
C  0.372662 -3.99198  -3.1393     0.0898861 -0.201622  -0.641668 
C  0.552906 -2.74109  -2.56295    0.130965  -1.22795   -0.175664 
C  0.800254  0.629868  2.04573    0.098126  -0.637246  -0.0125593
C  0.832728  1.84963   2.67582   -0.0898761 -0.262205   0.0483455
H -0.681025  5.18226   1.50784    0.507235  -0.20463    0.260673 
H  0.981067  5.64206   1.0159    -0.355975   0.352165  -0.034949 
H  0.281812  6.29488   2.49671    0.132102  -0.534395   0.209389 
H  2.18004   5.51083   3.84001   -0.503747  -0.589879  -0.408658 
H  1.26464   4.11917   4.55321    0.341833   0.343819   0.368251 
H  2.70311   3.82572   3.58104    0.252472  -0.0335383 -0.0154995
H  1.00016   3.80725  -0.0180484 -0.0596849  0.593142  -0.717118 
H  0.904753  1.64807  -1.18113    0.0722585 -0.127501   0.164925 
H  0.4475   -1.53179   0.545227  -0.518783  -0.951561   0.452557 
H  2.34675  -0.51374  -1.55927   -0.296433   0.435523   0.161777 
H  3.62953  -3.20521  -1.29301    0.173828  -0.0361096  0.301354 
H  3.32874  -5.38644  -2.4332     0.829108  -0.377627   0.141595 
H -0.555101 -4.28297  -3.6533     0.453464   0.322447   0.33925  
H -0.250763 -2.03846  -2.58466   -0.235069   0.280289   0.0133544
H  0.829784 -0.269269  2.65657   -0.158102   0.0905695 -0.108433 
H  0.773754  1.88434   3.74607    0.137038   0.0222907  0.258579 
36
Energy=-232.654831592 Properties=species:S:1:pos:R:3:forces:R:3
C  4.34637   3.85422   2.99775  -0.825763    0.570382   0.177719 
N  4.07506   3.70078   1.57655   0.561443    0.781529   0.470873 
C  4.20581   4.84895   0.677286  0.780994   -0.660263   0.360466 
C  3.48462   2.55767   1.14277  -0.958497   -0.84656    0.383968 
C  2.54434   1.88499   1.95768   0.346966   -0.697405  -1.2234   
C  1.88338   0.742216  1.5114    0.487751    0.556176   0.348607 
C  2.16464   0.200498  0.252247 -1.50674     1.98666   -0.277204 
C  1.22021  -0.748556 -0.351686 -0.230465   -1.28638    0.0252967
C -0.08551  -0.860273 -0.681175  1.09687     1.64697    1.33777  
C -0.836168 -2.05831  -1.01447  -0.0569306   0.0941322 -1.35737  
C -0.952559 -3.21828  -0.266092  0.936722    0.182615   0.397807 
C -1.62956  -4.32299  -0.720435 -0.225234    0.37533   -0.0387389
C -2.28364  -4.26199  -1.92374  -0.480469    1.01848   -0.381196 
N -3.0707   -5.37418  -2.33865  -0.620422   -1.09638   -1.52953  
O -4.04352  -5.71842  -1.70298   0.262388    0.398513   0.658899 
O -2.76498  -5.93156  -3.38656   0.30216     0.554913   0.385288 
C -2.28949  -3.06957  -2.6664    0.14811    -0.458162  -0.445478 
C -1.51054  -1.99954  -2.24487  -0.86133    -0.909891   0.23436  
C  3.10967   0.874844 -0.529016 -0.286559   -0.451766  -0.461855 
C  3.7506    2.01369  -0.106964  0.162389   -0.29023   -0.0477916
H  4.34051   2.89795   3.55363   0.00572337  0.406817  -0.629837 
H  3.53928   4.49458   3.3962    0.190011   -0.0894819  0.406017 
H  5.28973   4.36092   3.235    -0.02493    -0.108761  -0.524009 
H  3.78813   5.81003   1.03647   0.154749   -0.686052   0.201997 
H  5.28385   4.94262   0.494482 -0.0648312   0.568277  -0.126565 
H  3.73445   4.59209  -0.265058 -0.15296     0.0562359 -0.0201043
H  2.304     2.33182   2.88024  -0.321079    0.121182   0.884054 
H  1.1665    0.273754  2.17709  -0.0281221   0.0460659 -0.239703 
H  1.80956  -1.61589  -0.506693  0.234082   -1.46925   -0.302482 
H -0.68964   0.056414 -0.679388  0.116784   -0.286966   0.128618 
H -0.42572  -3.27705   0.668018  0.0743108   0.0165756  0.286287 
H -1.72634  -5.21661  -0.165484  0.167305   -0.622018   0.652347 
H -2.8718   -3.05149  -3.59924   0.410665    0.13787    0.487372 
H -1.49835  -1.10469  -2.82722   0.0816811   0.305355  -0.201185 
H  3.29177   0.523497 -1.54185   0.0184514  -0.0485209  0.171392 
H  4.49178   2.45924  -0.741196  0.104768    0.184009  -0.192687 
36
Energy=-232.931348524 Properties=species:S:1:pos:R:3:forces:R:3
C  6.37537   2.63367    0.00199872  0.35007    0.848852  -0.865293  
N  5.67247   1.83667   -0.992272    0.913507   0.323992   0.0254496 
C  6.00436   1.91682   -2.41548    -0.218698  -0.0122395  0.675553  
C  4.56296   1.16025   -0.598678   -0.999463   0.0171831  0.857154  
C  3.7215    1.69068    0.406953   -0.422449  -1.42839   -0.45396   
C  2.54771   1.04294    0.787236    0.749722   0.334944  -0.10224   
C  2.18814  -0.180254   0.210571   -0.712309   1.90097   -1.63172   
C  0.788382 -0.641836   0.29741    -0.330175  -0.896167   0.762337  
C -0.47012  -0.300562  -0.0570712   1.3431     0.788464  -0.893946  
C -1.72448  -0.928184   0.311202    0.0675913  0.471245  -0.161024  
C -1.82152  -2.04132    1.13014     0.414698  -0.617398   0.00970462
C -3.02774  -2.60049    1.47293     0.38228    0.229208  -0.0739713 
C -4.1884   -1.99947    1.05926    -0.605601   1.02755   -0.335463  
N -5.44199  -2.52427    1.48487    -1.1712     0.424753   0.246018  
O -5.48656  -3.58418    2.07101     0.550183  -0.381795   0.0088392 
O -6.45391  -1.85997    1.29265     0.540801   0.0773709 -0.281318  
C -4.14279  -0.804502   0.322094   -0.171463  -0.132378  -0.427714  
C -2.91614  -0.314257  -0.107317   -0.713272  -0.419596   0.670704  
C  3.04447  -0.692311  -0.770592   -0.622834  -0.433797  -0.0667899 
C  4.19213  -0.0510872 -1.16757     0.0286828 -0.268844   0.161518  
H  5.69778   3.23652    0.635185    0.406369  -0.21972   -0.438041  
H  7.01939   3.32195   -0.573964   -0.177421  -0.0502759  0.428789  
H  7.03949   2.07849    0.675561   -0.254644  -0.348441  -0.219484  
H  6.63455   1.09164   -2.80159    -0.303751   0.256709   0.324105  
H  5.05478   1.96424   -2.96359     0.268509  -0.207426  -0.069668  
H  6.52171   2.85675   -2.57377     0.180314   0.0765701 -0.154858  
H  3.97608   2.6358     0.794883   -0.118857   0.65892    0.601027  
H  1.93782   1.50141    1.55818    -0.0760054 -0.0950573 -0.215619  
H  0.87956  -1.52432    0.877543   -0.484672  -1.19938    0.786426  
H -0.589678  0.515405  -0.781775    0.0422025 -0.0129321  0.472155  
H -0.91481  -2.52636    1.44028     0.159817  -0.0838113  0.205527  
H -3.12117  -3.45027    2.09344     0.172404  -0.777673   0.438998  
H -5.09932  -0.330154   0.0581865   0.623218  -0.196579   0.0823526 
H -2.88928   0.580357  -0.689539    0.0531497  0.29293   -0.25594   
H  2.75207  -1.60054   -1.2922      0.0407835  0.0666116  0.154906  
H  4.82293  -0.517902  -1.89852     0.0954103 -0.0143638 -0.264509  
36
Energy=-231.488942389 Properties=species:S:1:pos:R:3:forces:R:3
C  3.74407   -5.28913   0.100814   1.39688   -0.126621    0.27025   
N  3.98699   -3.95174  -0.418926  -0.158634   0.0174337  -0.216247  
C  5.25931   -3.56483  -1.03167   -0.272795  -0.943648    0.216285  
C  3.08283   -2.98014  -0.13263   -0.9035     0.363067    0.99356   
C  2.38595   -2.99232   1.09819   -0.532852   1.41123    -1.05313   
C  1.49577   -1.97551   1.43826   -0.217025   0.340283    0.0733449 
C  1.23297   -0.928978  0.547346   1.07991    2.93465    -2.15879   
C  0.806819   0.574013  0.532916  -2.51123   -1.51489     1.77678   
C  0.138203   1.33364  -0.362554  -0.106569  -2.31942    -1.01522   
C -0.685442   2.54405  -0.310968   1.5317     1.20615     1.43853   
C -2.02607    2.63334   0.0265131 -0.0111768 -0.965776   -0.497253  
C -2.66032    3.83694   0.211545   0.318458   0.103802   -0.149665  
C -1.9338     4.99723   0.138155   1.31859   -0.0840315   0.359471  
N -2.57187    6.23344   0.444068  -0.534574   1.98754    -0.53396   
O -2.55919    6.68026   1.57064    0.268298  -0.694149    0.215522  
O -3.0757     6.85748  -0.482738   0.236111  -0.778156    0.115894  
C -0.548288   4.95147  -0.0892427 -0.303958   0.520716   -0.460913  
C  0.0552026  3.73508  -0.381808  -0.844695   0.74406     0.469172  
C  1.92272   -0.947246 -0.670069   0.720077  -0.753353   -0.645767  
C  2.81793   -1.9331   -1.00558   -0.179228   0.0815997  -0.331299  
H  3.2176    -5.29199   1.0736     0.425267   0.00307969 -0.637445  
H  4.74377   -5.73683   0.2436    -0.358988  -0.0946042   0.153947  
H  3.19468   -5.96406  -0.566714  -0.0457103  0.437253   -0.241009  
H  5.33703   -2.52213  -1.39758   -0.441014  -0.720063    0.557285  
H  6.03999   -3.77064  -0.288338   0.176464   0.267514   -0.13308   
H  5.4135    -4.24137  -1.86515    0.302852  -0.0258032  -0.40947   
H  2.63159   -3.75615   1.77993   -0.186434  -0.386416    0.806723  
H  0.996502  -2.03376   2.39944    0.0693076  0.147585   -0.0381805 
H  0.726213   0.8781    1.54518    0.103052   0.790544    1.01571   
H  0.0727111  0.963064 -1.3939     0.105542  -0.264394    0.0824139 
H -2.60299    1.72826   0.0659284 -0.121362  -0.248358    0.196641  
H -3.68176    3.92468   0.466187  -0.876409  -0.274675    0.104092  
H  0.0016153  5.90395  -0.0867165 -0.154683  -0.631336   -0.0370399 
H  1.10416    3.70987  -0.579529   0.354045  -0.0552339  -0.0780141 
H  1.79899   -0.107295 -1.34949    0.0997361 -0.489765    0.00320323
H  3.28406   -1.9063   -1.97104    0.254557   0.0141793  -0.212329  
36
Energy=-233.706359681 Properties=species:S:1:pos:R:3:forces:R:3
C -3.31055  -0.61031   -3.2541   -0.760763   0.12628    0.628185   
N -2.69966   0.647885  -2.93935   0.703187   0.789609   0.24682    
C -3.02474   1.8423    -3.70701   0.910803  -0.284355  -0.302392   
C -1.63654   0.679817  -2.05168   0.155697   1.05667   -0.982867   
C -1.6212   -0.139261  -0.938732  0.232141  -0.498216   0.340217   
C -0.497529 -0.238913  -0.154471  0.317008   0.126946   0.0143812  
C  0.625339  0.566061  -0.396423  0.183062  -0.778732   0.502547   
C  1.87057   0.430516   0.313844 -0.154      0.688737   0.045908   
C  2.16638  -0.536872   1.19279   0.916577  -0.314769   0.193317   
C  3.39843  -0.648766   1.93461   0.341106  -1.018     -0.00936284 
C  4.32997   0.381621   1.97089   0.170034   1.05373   -0.474905   
C  5.49324   0.3695     2.68035   1.08562   -1.20025    1.02924    
C  5.81898  -0.830764   3.37221  -1.27483   -0.23046   -0.780661   
N  6.97919  -0.980019   4.15461   0.323308  -0.426231   0.34808    
O  7.61659   0.0335394  4.40908   0.0256994 -0.495253   0.0241583  
O  7.26115  -2.12073    4.5424    0.0195025  1.20358   -0.224415   
C  4.95301  -1.95284    3.25506  -0.131606   1.10751    0.0438166  
C  3.75374  -1.87408    2.57926   0.572031   1.60174   -0.210242   
C  0.544227  1.50384   -1.41253   0.70052   -0.0841197  0.091587   
C -0.52205   1.54669   -2.24121  -1.21178   -0.296715  -0.0322133  
H -3.49703  -0.677313  -4.31376  -0.368789   0.125207  -0.36471    
H -4.24582  -0.725468  -2.66038   0.185637  -0.0674842 -0.553763   
H -2.67663  -1.45192   -3.0115    0.366128  -0.0494232  0.227598   
H -2.62833   2.71357   -3.16902  -0.0682263 -0.264308  -0.255014   
H -2.59439   1.81363   -4.74335  -0.187422   0.0221223  0.677455   
H -4.08636   1.9919    -3.80431  -0.502443  -0.260436   0.0540972  
H -2.49059  -0.71785   -0.696502 -0.162067  -0.252422  -0.000891889
H -0.460477 -0.952311   0.648448 -0.136717  -0.0187211  0.178741   
H  2.5943    1.23645    0.122599 -0.38248   -0.412615   0.124837   
H  1.5633   -1.40723    1.30562  -0.680855  -0.246832   0.0412817  
H  4.17446   1.26294    1.36455  -0.29809    0.0864624  0.133974   
H  6.19942   1.20547    2.7235   -0.424252  -0.390688  -0.080796   
H  5.19723  -2.83131    3.80512   0.262574  -0.468582   0.110294   
H  3.1159   -2.71546    2.50466  -0.447701  -0.525484   0.0403459  
H  1.42186   2.1011    -1.59829  -0.0462761  0.286868  -0.0975686  
H -0.490316  2.27412   -3.01047  -0.232343   0.308628  -0.727081   
36
Energy=-231.635867548 Properties=species:S:1:pos:R:3:forces:R:3
C -3.76065   2.57919    1.34683  -0.166916    0.931078  -0.129912  
N -2.41545   2.81622    1.78248   0.681906   -0.128585   0.487923  
C -2.04646   4.05537    2.4533    0.461859   -0.0701543 -0.836301  
C -1.41927   1.95028    1.36179   0.713018    1.11948    0.0731959 
C -1.6603    0.593398   1.25907   0.200884   -0.19401   -0.0798887 
C -0.737325 -0.242762   0.678913  1.54704    -0.607115  -0.953069  
C  0.516933  0.236797   0.273679  1.24794     1.61433   -2.23189   
C  1.74097  -0.0149325 -0.695829 -1.8176     -3.60882    1.44988   
C  2.51639  -0.968355  -0.161411 -0.299306   -0.141797  -0.987734  
C  3.48193  -1.74241   -0.903938  2.66338     0.525244  -0.414122  
C  3.33971  -3.1079    -1.1184   -1.01822    -0.188414   0.711752  
C  4.21064  -3.89286   -1.81266   2.25331     0.108818  -1.0023    
C  5.40495  -3.27826   -2.28307  -1.55706     1.30436    1.21565   
N  6.38025  -3.96166   -3.03299   1.4116     -1.18042   -0.358626  
O  6.37977  -3.7977    -4.24602   0.110948   -0.18263    0.908508  
O  7.18088  -4.6656    -2.40483  -0.989391    0.788628  -0.927275  
C  5.64752  -1.91167   -1.97282  -0.68912    -1.06998   -0.64448   
C  4.70803  -1.13914   -1.32343  -1.11823    -1.5922    -0.0494584 
C  0.817186  1.56454    0.529493 -0.44227     0.445547   0.253053  
C -0.115592  2.41082    1.01858  -1.25353     0.302544   1.00154   
H -3.85715   1.59149    0.92577   0.0588347   0.0114803 -0.422509  
H -4.04976   3.37055    0.618366 -0.00520927 -0.503475   0.109248  
H -4.47077   2.6244     2.16089  -0.196209    0.164891   0.500468  
H -1.19708   3.84499    3.11662  -0.101659    0.11567   -0.276314  
H -1.76596   4.86715    1.73057  -0.129143   -0.516933   0.431647  
H -2.8395    4.43729    3.07305  -0.521708   -0.0785326  0.0775169 
H -2.58703   0.19262    1.6194   -0.164966   -0.218389  -0.0033797 
H -0.97494  -1.2776     0.512674 -0.102451   -0.260111  -0.00185154
H  1.84933   0.246961  -1.75864  -0.498247    0.288443   0.945381  
H  2.35277  -1.35229    0.81827  -0.366797   -0.04835    0.588843  
H  2.50494  -3.63327   -0.676029 -0.337923    0.236527  -0.0499109 
H  4.06434  -4.96188   -2.00025  -0.0703025   0.579337   0.168251  
H  6.53127  -1.46122   -2.36012   0.554852    0.168265  -0.0217697 
H  4.89926  -0.121533  -1.10381   0.0874394   0.641118   0.0771263 
H  1.7771    1.92234    0.194802  0.0529974   0.385096   0.245836  
H  0.188157  3.41616    1.15623  -0.199741    0.859046   0.144965  
36
Energy=-233.226973064 Properties=species:S:1:pos:R:3:forces:R:3
C  6.4476    1.85851    0.773214   0.252166  -0.378259  -0.396215 
N  5.76054   0.835117   1.50546   -0.798805  -0.947898   0.831863 
C  6.46221  -0.0732137  2.40251    0.901064   0.735472  -0.274962 
C  4.435     0.572467   1.20027    0.533365  -1.07832    0.451593 
C  3.56789   1.59914    0.877989  -0.392558   0.150037  -0.411362 
C  2.3055    1.33141    0.406489  -0.897464  -0.521812  -0.194006 
C  1.82325   0.0159099  0.341214  -0.224857  -1.19696   -0.39432  
C  0.601648 -0.590879  -0.188812  -0.189953   1.72733   -0.19867  
C -0.451399  0.225941  -0.329501  -0.981724  -0.414063  -1.05189  
C -1.72788  -0.155259  -0.882844  -0.900145   0.903172  -0.0414469
C -1.89052  -1.29278   -1.66411    0.721389  -0.857545  -0.305998 
C -3.07116  -1.73077   -2.18462   -1.85802    0.60034   -0.27994  
C -4.21492  -0.908752  -1.98091    1.22915    0.716822   0.638433 
N -5.49954  -1.24145   -2.44952   -0.639195   0.0996159  0.0739651
O -5.597    -2.24108   -3.14922   -0.287197   0.372101   0.197081 
O -6.43828  -0.511897  -2.10654    0.699243  -0.883663  -0.544056 
C -4.06385   0.328269  -1.29563    0.436134  -1.03617    0.130797 
C -2.86282   0.700094  -0.729555   0.428293  -1.47261   -0.799548 
C  2.63657  -0.997531   0.820738   0.376672  -0.210646  -0.274002 
C  3.90882  -0.751394   1.20319    0.767217   0.915747   0.450123 
H  6.01341   2.82538    0.970182  -0.227765   0.409614  -0.194356 
H  6.42782   1.60837   -0.311931  -0.101254   0.377699   0.448301 
H  7.48698   1.9369     1.06052    0.242291  -0.254612   0.238852 
H  7.36348  -0.419986   1.87986    0.105502   0.0205078  0.309341 
H  6.75456   0.420203   3.36744   -0.178724  -0.153052  -0.793371 
H  5.8887   -0.949678   2.65103   -0.280346   0.0281009  0.0542034
H  3.89208   2.61596    0.979374   0.0241592  0.230527  -0.153624 
H  1.6755    2.13194    0.0640961 -0.0838769  0.23186    0.0238159
H  0.521554 -1.64478   -0.493386   0.370284   0.689245   0.612583 
H -0.379216  1.27813   -0.18238    0.19917    0.44379    0.597136 
H -1.02509  -1.87928   -1.93908    0.159457  -0.0266858  0.26674  
H -3.18539  -2.64905   -2.77038    0.153329   0.468957   0.308625 
H -4.93646   0.914385  -1.12551   -0.408153   0.346428  -0.126196 
H -2.76576   1.62117   -0.217179   0.0339076  0.548966   0.402657 
H  2.25943  -2.00432    0.745823   0.177519  -0.151544   0.274871 
H  4.47185  -1.58762    1.52823    0.639717  -0.432498   0.122981 
36
Energy=-231.48706631 Properties=species:S:1:pos:R:3:forces:R:3
C  0.584892   0.499013   -5.61706  -0.649153    0.126675   0.208681  
N  0.699715  -0.691894   -4.82706   0.199631   -1.06523    0.576832  
C  0.108622  -1.95533    -5.24712   0.49069     0.168015  -0.492698  
C  1.1967    -0.591418   -3.53783  -0.792594   -0.946298  -0.039126  
C  2.22575    0.282937   -3.24401   0.481382    0.138112   0.303775  
C  2.6023     0.513919   -1.94305  -0.0838695   0.0559831  0.946229  
C  2.02913   -0.20892    -0.886481 -3.13046     3.06459    2.79088   
C  1.47589    0.598404    0.554356  4.42036    -2.13995   -2.35849   
C  0.802571   0.0858851   1.59352   0.712141   -0.426398  -0.384075  
C  1.07416    0.354285    2.98538   0.735207    1.87454    0.214076  
C  0.0748691  0.24688     3.9449   -1.05173    -0.416932  -0.178491  
C  0.233461   0.475358    5.27881   1.3465      0.75891    1.36634   
C  1.5061     0.944136    5.71015   0.0200805  -0.198165  -1.642     
N  1.81778    1.20977     7.05657   0.47614    -0.028978   0.623477  
O  0.878768   1.34595     7.8299    0.530406   -0.0330573 -0.0501944 
O  3.01477    1.2675      7.36477  -1.28802     0.0595471 -0.0818359 
C  2.51729    1.1894      4.74062  -0.797391   -0.88956    0.205132  
C  2.33314    0.882116    3.40915  -1.52055    -0.343989   0.611399  
C  1.11569   -1.20172    -1.20026  -0.0843883   0.0431312  0.574904  
C  0.677267  -1.37382    -2.46661   0.598981   -0.172971  -1.32644   
H  1.55634    0.926182   -5.80673   0.319354    0.402872   0.0788826 
H -0.0903344  1.2179     -5.0996    0.514858   -0.102528  -0.280819  
H  0.153001   0.303224   -6.58873  -0.192981   -0.306796  -0.157962  
H -0.0906515 -1.88052    -6.32434   0.190491   -0.180871   0.230086  
H  0.776414  -2.83565    -5.04939  -0.329389    0.90165   -0.151891  
H -0.83475   -2.15406    -4.76814  -0.527439   -0.0529519  0.311598  
H  2.7225     0.800992   -4.04034   0.0961929   0.225878  -0.102638  
H  3.33347    1.26873    -1.71802   0.138512    0.229371  -0.00977495
H  2.27876    1.32964     0.729217 -0.814672    0.13711    0.0668037 
H  0.119171  -0.723583    1.48547  -0.564668   -0.388713  -0.380758  
H -0.934147   0.00743867  3.63976   0.00798538 -0.290451  -0.271996  
H -0.55853    0.352625    6.02519   0.348742    0.0454906 -0.460157  
H  3.4724     1.50972     5.08571   0.380843    0.356221   0.197797  
H  3.09641    1.0645      2.69889   0.510164    0.0133385 -0.383677  
H  0.670136  -1.73476    -0.376358 -0.124965   -0.213059  -0.106951  
H -0.0439634 -2.13528    -2.61471  -0.566391   -0.404531  -0.446923  
36
Energy=-231.597898113 Properties=species:S:1:pos:R:3:forces:R:3
C  2.14584    1.99483  -5.12272  -0.622395   0.146044   0.0996841  
N  2.62316    2.59513  -3.91144   0.18971    0.546956   1.24573    
C  3.82695    3.41527  -3.89239  -0.105093  -0.195985  -1.18503    
C  2.05393    2.22611  -2.70355   1.11783    0.288296   0.242335   
C  0.696699   1.98437  -2.60727  -0.489788   0.0499623  0.319484   
C  0.156963   1.4513   -1.46177   0.0930514  0.011774   0.529163   
C  0.947146   1.23876  -0.322566 -0.483065  -4.84844   -0.452844   
C  0.503905  -0.163263  0.467488 -0.155497   4.5348     0.952856   
C  1.04973   -1.25044   1.02964   0.471081   1.66761   -0.596567   
C  0.579328  -1.91671   2.22019  -1.7059     0.280575   1.09339    
C  0.31291   -3.28045   2.21489   0.266954  -0.579985  -0.892388   
C -0.120909  -4.00419   3.28478  -0.802322   0.208451   2.03164    
C -0.404528  -3.28747   4.48114   0.61231    1.02049   -1.31376    
N -0.834331  -3.90332   5.67139  -0.67866   -0.939961   0.298984   
O -0.631672  -3.30897   6.72211  -0.218625  -0.510342  -0.409933   
O -1.40908   -4.99381   5.56368   0.669217   1.01535    0.341323   
C -0.266811  -1.87197   4.488     0.647073  -1.071     -0.317591   
C  0.237537  -1.1886    3.40182  -0.0202286 -1.51349   -0.905726   
C  2.27304    1.63663  -0.369505 -0.188364  -0.905899   0.889634   
C  2.83016    2.07925  -1.51806  -0.538902   0.868327  -1.02501    
H  2.41703    2.60104  -5.97191  -0.191213   0.417105  -0.252209   
H  1.04428    1.8448   -5.05521   0.817499   0.261449  -0.341637   
H  2.58677    1.02361  -5.2997    0.282069  -0.571907   0.0959587  
H  4.57849    2.9096   -4.51302   0.0631112  0.309329  -0.0576694  
H  3.64632    4.44936  -4.28992  -0.0381924 -0.811551   0.121737   
H  4.25269    3.51919  -2.90912  -0.157846   0.0400136  0.202833   
H  0.0613359  2.19787  -3.44394  -0.236004  -0.0518426 -0.142536   
H -0.880802   1.17357  -1.43187  -0.210203  -0.0898227 -0.0636586  
H -0.414636   0.26924   0.890708 -0.236057  -1.14084    0.122183   
H  2.00755   -1.61841   0.744811  0.608102  -0.18059   -0.633489   
H  0.403595  -3.83811   1.29329   0.345111   0.124663  -0.184907   
H -0.293234  -5.08561   3.27032   0.110989   0.558802  -0.0834283  
H -0.453234  -1.35681   5.40112  -0.299882   0.235713   0.410682   
H  0.340178  -0.135333  3.42248   0.13961    0.659962  -0.000166412
H  2.87149    1.44892   0.506896  0.248413   0.0568879  0.0530931  
H  3.85731    2.33414  -1.4743    0.6961     0.109097  -0.192157   
36
Energy=-232.269809792 Properties=species:S:1:pos:R:3:forces:R:3
C -1.21387    5.20477  -0.297332  -0.533663   0.03765     0.846007   
N -0.0669329  4.7469    0.430811   1.01169   -0.586885    0.305841   
C  0.88595    5.68098   1.01532   -0.865854   0.400567    0.173824   
C  0.265353   3.40253   0.392598   1.2086     0.470328    0.162525   
C -0.717816   2.43151   0.409246  -0.0491877 -0.227259   -0.131477   
C -0.405327   1.11075   0.195752   0.96197   -1.50354    -0.293148   
C  0.928242   0.696819  0.0630502  2.00751    0.239568   -1.32236    
C  1.78355   -0.487113 -0.381063  -3.43208   -1.53028     0.865386   
C  1.4116    -1.59428   0.275998   0.216653   0.0345812  -1.21146    
C  1.83281   -2.92859  -0.0769029  1.65582   -1.71628     1.03172    
C  1.09831   -3.74893  -0.924465  -1.01835    0.582976   -0.278617   
C  1.44972   -5.00994  -1.30267    1.44567   -1.61193     0.474337   
C  2.62202   -5.56124  -0.713432  -0.328718   1.65257     0.537751   
N  3.12174   -6.83947  -1.02508   -0.450204  -0.962823   -0.447935   
O  4.19302   -7.16428  -0.529919  -0.555989  -0.158372   -0.483259   
O  2.42563   -7.55199  -1.75915    0.922278   0.565364    0.692622   
C  3.33116   -4.80064   0.256752  -0.501709   0.0640394  -1.07984    
C  2.97582   -3.50347   0.560479  -1.31945   -0.338973   -1.25039    
C  1.92131    1.65083   0.211954  -0.0759155  0.672955   -0.155039   
C  1.61885    2.96195   0.33435   -0.944607   1.05924     0.546638   
H -0.975611   6.10844  -0.834712  -0.0311786  0.537839    0.0258368  
H -2.06341    5.35322   0.407473   0.233136   0.276639   -0.439422   
H -1.54275    4.49484  -1.04355    0.113536  -0.419284   -0.0797063  
H  0.548879   6.69402   0.758771   0.0641705 -0.190178    0.290455   
H  0.961219   5.58192   2.13091   -0.274945  -0.00938686 -0.832329   
H  1.87954    5.57192   0.615617   0.377317  -0.10335    -0.238694   
H -1.7386     2.7159    0.571724  -0.26088    0.0133936  -0.103497   
H -1.18648    0.377586  0.110554  -0.233168  -0.160214    0.0313431  
H  2.47995   -0.561764 -1.2292    -0.499379   0.68639     0.726853   
H  0.636792  -1.58938   1.00648   -0.376491   0.302371    0.48161    
H  0.14271   -3.4098   -1.29912    0.0522372  0.421299   -0.115725   
H  0.874334  -5.62911  -1.99905    0.245124   0.407033    0.344899   
H  4.22303   -5.21713   0.662981   0.308531  -0.329751    0.334667   
H  3.51596   -2.94663   1.28054    0.375331   0.392796    0.384796   
H  2.93963    1.32049   0.0880516  0.197992   0.310688    0.206677   
H  2.43876    3.62793   0.412748   0.354196   0.720203   -0.000893768
36
Energy=-231.206746934 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73956  -1.15409    0.611815    0.497312   0.293349   0.782298 
N  6.02974   0.0905596  0.561407   -0.454335   0.66922   -0.705729 
C  6.55757   1.29861    1.18103     0.561136  -0.903894   0.758839 
C  4.72577   0.0924     0.0935979   0.0457733  1.0374     0.893775 
C  4.35351  -0.717167  -0.962722   -0.327671   0.0136971 -0.37374  
C  3.03226  -0.849851  -1.3153     -1.45924   -0.146059   0.224435 
C  2.0372   -0.0872513 -0.686293   -2.89328   -1.64272    3.26803  
C  0.497535 -0.49614    0.00181017  2.08496    0.315926  -4.71884  
C -0.42819   0.471462   0.053554    0.698512  -0.920608  -0.593471 
C -1.83945   0.263151  -0.162325   -1.86288    0.438827   1.64468  
C -2.35501  -0.211428  -1.36223     1.00095   -0.273031  -0.766254 
C -3.67231  -0.45025   -1.61592    -2.02342    0.421278   0.847822 
C -4.60271  -0.104567  -0.595986    1.67681    0.310641   0.442856 
N -5.98974  -0.316624  -0.704953   -0.756426  -0.106235  -0.867686 
O -6.66327  -0.189429   0.3092      0.056113  -0.182014  -0.697791 
O -6.42969  -0.592678  -1.82805     0.226822   0.168773   1.23664  
C -4.12535   0.503244   0.597898    0.201924  -0.859793  -0.739408 
C -2.77744   0.66623    0.838138    0.0529309 -0.594832  -1.72885  
C  2.43429   0.844096   0.258908    0.028185   0.206924   0.0349817
C  3.71867   0.917605   0.67175     1.44758    0.094088  -0.557447 
H  6.18162  -1.9319     0.11595    -0.279649  -0.202704   0.271794 
H  6.949    -1.40797    1.67586    -0.185671  -0.147894  -0.478308 
H  7.69337  -1.10517    0.104993    0.492167   0.231036  -0.196825 
H  6.13308   1.36971    2.1912      0.364829   0.147993   0.172511 
H  7.67816   1.28503    1.24509    -1.00354   -0.26695   -0.0843126
H  6.2767    2.19796    0.660304   -0.207942   0.113644  -0.49239  
H  5.10372  -1.26251   -1.50039     0.081606  -0.169165  -0.197049 
H  2.74302  -1.55723   -2.07092    -0.0117009 -0.215617  -0.171569 
H  0.193335 -1.53493   -0.193795    0.299571   0.531757   0.412609 
H -0.170636  1.50373    0.0986974   0.260584   0.592284   0.0809001
H -1.69208  -0.374217  -2.20042     0.372613  -0.20375    0.174734 
H -4.05642  -0.856786  -2.5575      0.302052   0.204387   0.463901 
H -4.83284   0.725779   1.36201    -0.40821    0.27139    0.267112 
H -2.43558   1.11502    1.73371     0.218812   0.194405   0.609163 
H  1.65636   1.40829    0.74675     0.394898   0.242151   0.172907 
H  3.93134   1.63685    1.41966     0.507832   0.336096   0.609691 
36
Energy=-231.424356042 Properties=species:S:1:pos:R:3:forces:R:3
C  4.18351   -1.78351   -4.57197   0.146821   -0.64632     0.355026 
N  4.51556   -0.917019  -3.47904   0.489072    0.688168    0.400775 
C  5.89875   -0.719652  -3.06738  -0.469487   -0.361659    0.807938 
C  3.49409   -0.436331  -2.6761    1.08639    -0.150057    0.771898 
C  2.27573   -0.0791115 -3.22178  -0.37848     0.244625    0.100194 
C  1.20744    0.229919  -2.415    -0.950456   -0.107451    1.1679   
C  1.351      0.297122  -1.02136  -1.38858    -3.07646     3.1046   
C  0.472375  -0.29806    0.335544 -0.755712    2.99197    -4.05696  
C  0.48585    0.499051   1.41273  -0.670436    0.13392     0.166448 
C -0.602805   0.674052   2.34276   0.0196809   0.45364     0.812109 
C -1.67713   -0.206071   2.38747  -0.400683   -0.887603   -0.618426 
C -2.71981   -0.135204   3.26181  -0.737593    1.19247     1.46519  
C -2.75189    0.980698   4.1445    1.31366     0.0412155  -0.994399 
N -3.75091    1.17928    5.11569  -0.857156   -0.657087    0.443543 
O -4.12763    2.32791    5.30821   0.147862   -0.569816    0.197384 
O -4.19459    0.174162   5.68491   0.295221    1.07084    -0.525787 
C -1.73732    1.97211    4.04242  -0.289433   -1.08336    -0.180959 
C -0.665911   1.82582    3.18695  -0.737155   -1.47817    -0.425243 
C  2.61451    0.0998125 -0.489281  0.261456    0.129314    0.112482 
C  3.64807   -0.289643  -1.26746   0.737897    0.294175   -1.34327  
H  3.47583   -1.31009   -5.2332   -0.438828   -0.0389779  -0.159442 
H  3.7949    -2.74661   -4.16958  -0.0763527   0.399554   -0.397658 
H  5.04492   -2.02015   -5.18105   0.409852    0.053011    0.0558465
H  5.98997    0.291991  -2.65031  -0.0112419  -0.295844    0.0738787
H  6.23041   -1.47186   -2.30305  -0.217211    0.498165   -0.430363 
H  6.5846    -0.779193  -3.895    -0.00250527 -0.149523   -0.481517 
H  2.15869   -0.0619259 -4.28728  -0.170946   -0.00783505 -0.18729  
H  0.238966   0.408158  -2.84543  -0.21063     0.0191992  -0.161958 
H -0.419911  -0.901132   0.11189   0.852785    0.123021   -0.0565537
H  1.26538    1.20236    1.59062   0.53728     0.419333   -0.201112 
H -1.74826   -0.998606   1.65577   0.297887   -0.15803     0.0797065
H -3.54112   -0.85843    3.30395   0.481643    0.319954   -0.0914917
H -1.76077    2.78306    4.73216  -0.153908    0.491218    0.215624 
H  0.0853506  2.56887    3.12514   0.541774    0.42892     0.0573384
H  2.70443    0.135623   0.584076  0.493219    0.00285384 -0.0912973
H  4.57283   -0.447829  -0.77581   0.804301   -0.327388    0.0158383
36
Energy=-231.469521662 Properties=species:S:1:pos:R:3:forces:R:3
C  6.18211  -0.85291    2.30495   -0.23737   -0.317305  -0.422159 
N  5.6038    0.414798   1.96746   -0.210381   0.624661  -0.670485 
C  5.96869   1.62661    2.68876    0.0940402 -0.833779   0.993339 
C  4.54032   0.456527   1.08064   -0.115883   1.02641    0.859732 
C  4.49724  -0.390504  -0.0104515 -0.141637  -0.0678835 -0.61777  
C  3.36937  -0.475664  -0.790387  -0.701996   0.167461  -0.206683 
C  2.27253   0.369866  -0.568166  -3.60336   -3.24483    1.7686   
C  0.72818  -0.375493  -0.648402   3.4699     2.57958   -2.84825  
C -0.480743 -0.0913635 -0.144745   0.679808   0.574384  -0.127064 
C -1.73707  -0.245037  -0.836676  -0.933073   0.134527   0.125643 
C -1.8461   -0.998324  -1.9992     0.772395  -0.4586    -0.595507 
C -3.00031  -1.22689   -2.68639   -2.14671    0.58381    0.0119019
C -4.17373  -0.569772  -2.22091    1.71319    0.389154   1.10872  
N -5.44107  -0.721484  -2.81379   -1.11056   -0.892586  -0.796423 
O -5.91948   0.258017  -3.3706     0.0632235 -0.64026    0.474764 
O -5.96732  -1.83969   -2.75228    0.566276   1.34597   -0.186733 
C -4.07724   0.311985  -1.10922    0.303287  -0.988959  -0.72075  
C -2.9016    0.462395  -0.404663   0.811134  -1.20491   -1.08896  
C  2.38484   1.33092    0.422917  -0.912954  -0.116618  -0.159894 
C  3.45367   1.36228    1.24881    1.47336   -0.0260511 -0.174936 
H  7.25825  -0.792136   2.28486    0.518536  -0.108331  -0.302978 
H  5.79786  -1.63392    1.61006    0.49101    0.576682   0.543966 
H  5.92214  -1.16572    3.30674   -0.319944  -0.0459586  0.542275 
H  5.18208   1.82666    3.4283     0.315289   0.124291   0.293975 
H  6.95729   1.5252     3.21069   -0.924036  -0.181918  -0.484268 
H  6.02833   2.49399    2.05397    0.018499   0.117422  -0.546324 
H  5.34775  -1.00197   -0.238556   0.139975  -0.213823  -0.117208 
H  3.30852  -1.20832   -1.57429    0.0254195 -0.227497  -0.124595 
H  0.815553 -0.777685  -1.66845   -0.501028  -0.442602   0.56092  
H -0.605824  0.427798   0.776545   0.283531   0.363044   0.664613 
H -0.956623 -1.41637   -2.44934    0.101234  -0.183032   0.288493 
H -3.07229  -1.85189   -3.58282    0.171261   0.292499   0.487896 
H -4.97152   0.769801  -0.756247  -0.402293   0.393924   0.0471445
H -2.84522   1.11781    0.424538  -0.0167318  0.339537   0.604477 
H  1.52656   1.95982    0.594089  -0.0045971  0.186102   0.154026 
H  3.44614   2.1102     1.99879    0.271184   0.375487   0.66051  
36
Energy=-232.222873667 Properties=species:S:1:pos:R:3:forces:R:3
C  5.73119  -2.86453   -1.94135    0.591997   0.720174   0.338688 
N  4.9992   -2.96332   -0.712634  -0.611828  -0.39544    0.601818 
C  5.16308  -4.11872    0.159081  -0.537808  -0.52707   -0.865911 
C  3.97814  -2.06214   -0.458671  -0.391075  -1.09967    0.695214 
C  4.09983  -0.735439  -0.825877  -0.144596   0.169195  -0.123973 
C  3.02847   0.120023  -0.736392  -1.66326    0.665852   0.335151 
C  1.81542  -0.299036  -0.170476  -2.14746   -1.54516   -0.407922 
C  0.316846  0.0545135 -0.054561   2.252      2.97912   -0.962779 
C  0.187934  1.23991    0.557093  -1.18996    0.811054  -0.646642 
C -1.00714   2.04921    0.565829  -1.63359   -1.03499    0.0681637
C -1.12599   3.15189    1.40294    0.813151   0.383225   0.685336 
C -2.21198   3.97128    1.47974   -1.97242    0.147892  -0.619433 
C -3.3485    3.61732    0.699721   1.264     -1.01155   -0.204173 
N -4.53025   4.38047    0.657776  -0.422503   0.65419    0.737105 
O -5.327     4.14161   -0.240261   0.171361   0.372797   0.514233 
O -4.68727   5.22282    1.55047   -0.0225615 -0.659924  -1.01095  
C -3.31211   2.42373   -0.0727247  0.756259   0.86436    0.183841 
C -2.16845   1.65984   -0.171034   0.425742   1.26891    1.12954  
C  1.75033  -1.58205    0.347336   0.409914  -0.613338  -0.210425 
C  2.76894  -2.45457    0.184234   1.41354   -0.10653   -0.0823377
H  6.15592  -3.82152   -2.19812    0.398617  -0.213314   0.121146 
H  6.5124   -2.07651   -1.84523   -0.0408784 -0.586513  -0.219201 
H  5.10272  -2.58628   -2.77598   -0.440119   0.223283  -0.149636 
H  4.21914  -4.27712    0.697211   0.496919  -0.260504  -0.220743 
H  5.42795  -5.04633   -0.414857  -0.337794   0.781266   0.337748 
H  5.92652  -3.97318    0.903966   0.538263   0.268149   0.240525 
H  5.03656  -0.375363  -1.20293    0.111327   0.112281  -0.223902 
H  3.10376   1.12205   -1.11752    0.074911   0.250907  -0.0767422
H -0.54961  -0.398711  -0.558282   1.17769   -0.30903    0.405789 
H  1.02491   1.78046    0.932901   0.636964  -0.092631   0.355398 
H -0.329411  3.38389    2.0959     0.355905  -0.0428087 -0.194764 
H -2.27407   4.85634    2.12178    0.117639  -0.478079  -0.308092 
H -4.15998   2.19231   -0.673965  -0.519422  -0.182774  -0.111253 
H -2.15348   0.776668  -0.75422   -0.0827353 -0.415795  -0.43879  
H  0.80582  -1.89529    0.761161   0.116476  -0.335463   0.250216 
H  2.62526  -3.42467    0.584461   0.0353511 -0.762077   0.0777548
36
Energy=-234.16768696 Properties=species:S:1:pos:R:3:forces:R:3
C  3.59232   5.00574    1.36956    -0.000771096 -0.0292397   0.0614351 
N  4.22785   3.74669    1.09876    -0.00778868  -0.495068   -0.0356651 
C  5.6537    3.59913    1.30228    -0.291264     0.276174    0.132691  
C  3.47761   2.65352    0.776388   -0.174915    -0.203738   -0.156885  
C  2.07778   2.65374    0.91583     0.0860935   -0.0477917   0.0480247 
C  1.32275   1.56662    0.556544   -0.0663619   -0.197297   -0.00425831
C  1.9035    0.400745   0.0257211   0.137869     0.429793    0.16996   
C  1.15916  -0.759428  -0.341289    0.193506    -0.64791    -0.245509  
C -0.177159 -0.920831  -0.327552   -0.036488     0.105703    0.0197842 
C -0.92028  -2.09538   -0.691688    0.210704    -0.314002    0.0121262 
C -0.327047 -3.28834   -1.15545    -0.0338327    0.0992715   0.00897409
C -1.09719  -4.39495   -1.43711     0.184671     0.170318   -0.0162621 
C -2.47965  -4.3481    -1.2579      0.0887538    0.0862114   0.0602178 
N -3.2774   -5.49407   -1.55022    -0.134878     0.395135   -0.0636792 
O -2.70046  -6.47789   -1.95798     0.0678203   -0.482431   -0.0918372 
O -4.48544  -5.40754   -1.40802     0.151256    -0.0481845   0.0538025 
C -3.08496  -3.18296   -0.797818    0.146157     0.080476    0.0925227 
C -2.31326  -2.07483   -0.529608   -0.0539458   -0.245991   -0.0510703 
C  3.30249   0.397461  -0.112832   -0.288807     0.146882    0.0770473 
C  4.05808   1.47982    0.256522   -0.0323274    0.213227    0.13288   
H  4.30027   5.79576    1.16293     0.186899     0.272554    0.0644454 
H  3.24581   5.08478    2.40974     0.0437323    0.0353172  -0.0772878 
H  2.74282   5.1475     0.700086    0.0213617   -0.0132243   0.0334672 
H  5.87344   2.69709    1.87108    -0.0316064   -0.0473115   0.109788  
H  6.18269   3.53748    0.355056    0.14452      0.083081   -0.215739  
H  6.01691   4.45873    1.86281     0.0504762   -0.0185048  -0.0326897 
H  1.58872   3.50014    1.36423    -0.10321      0.0543149  -0.0117965 
H  0.252204  1.60586    0.719682    0.140472    -0.00290416 -0.0525015 
H  1.77956  -1.5994    -0.656603   -0.119703     0.168529    0.00345956
H -0.783794 -0.0972608  0.00985063 -0.147863     0.141484    0.00348391
H  0.748482 -3.34251   -1.2948     -0.262395     0.0181263   0.0357013 
H -0.634056 -5.29864   -1.79877    -0.0572047   -0.0848863  -0.00808369
H -4.14655  -3.19569   -0.632852   -0.186087     0.109854   -0.0327396 
H -2.77405  -1.17256   -0.171187   -0.137903     0.125731    0.0595843 
H  3.79048  -0.467113  -0.533726    0.0295934   -0.0789171   0.0197907 
H  5.12128   1.43263    0.144344    0.283466    -0.0547806  -0.103182  
36
Energy=-233.327236394 Properties=species:S:1:pos:R:3:forces:R:3
C  1.58713    3.55655  -4.44414   -0.0942473   0.246111   -0.196461 
N  0.682553   3.60477  -3.32965   -0.172609   -0.491014    0.207309 
C -0.420926   4.54216  -3.3341     0.373398   -0.159103    0.122642 
C  0.789923   2.68395  -2.32847    0.108671   -0.198093    0.334243 
C  1.60422    1.5444   -2.46004   -0.190977    0.00637863  0.228983 
C  1.739      0.63943  -1.43835   -0.189897   -0.185709    0.133186 
C  1.07881    0.80412  -0.207356   0.0346473   0.169562   -0.779537 
C  1.15395   -0.14918   0.851852  -0.062633   -0.632455    1.41556  
C  1.61737   -1.41253   0.817522   0.629232   -1.16415    -1.56648  
C  1.69996   -2.54274   1.73902   -0.358066    1.40365     1.60559  
C  2.7126    -3.51704   1.86335   -0.317588    0.570872   -0.671184 
C  2.76422   -4.34299   2.96435   -0.371492   -0.151254   -0.0333757
C  1.81336   -4.21761   3.97708    0.21719     0.316611   -0.649098 
N  1.87256   -5.08254   5.11006   -0.132881    0.00790731  0.829387 
O  1.65252   -6.25938   4.92657    0.177704   -0.102968   -0.110071 
O  2.09922   -4.58073   6.19812   -0.103578   -0.0824398  -0.402737 
C  0.808295  -3.26085   3.87658    0.169904   -0.189283    0.191804 
C  0.752416  -2.44572   2.7685     0.133101   -0.464731    0.444305 
C  0.262981   1.94124  -0.0741583  0.388132   -0.290313   -0.0188088
C  0.119619   2.83992  -1.09917    0.127799   -0.023917   -0.282572 
H  1.00559    3.68551  -5.34591   -0.0792246  -0.0735031  -0.512589 
H  2.14431    2.61052  -4.49762   -0.314744    0.673795   -0.111868 
H  2.29589    4.38422  -4.39353    0.198604    0.0826499   0.0483537
H -0.138225   5.47097  -2.84127    0.0244817   0.237866    0.0794144
H -0.742024   4.78092  -4.34442    0.0759143  -0.118243   -0.146793 
H -1.25127    4.09903  -2.78712   -0.120448    0.0682079  -0.173386 
H  2.09031    1.34428  -3.39829    0.148211   -0.243019    0.16774  
H  2.34916   -0.240243 -1.60601   -0.0271759   0.129091    0.0896122
H  0.79035    0.243966  1.80217    0.00970157 -0.126111   -0.0191358
H  1.9505    -1.80475  -0.128685   0.339309    0.39982    -0.745647 
H  3.46343   -3.62337   1.08614   -0.105023    0.124941    0.127715 
H  3.53767   -5.08947   3.04494    0.035624   -0.0295202   0.0240052
H  0.117491  -3.16522   4.69389   -0.237271    0.0503415   0.0690643
H -0.0195426 -1.70267   2.68588   -0.108943    0.0315202   0.0616852
H -0.247533   2.11985   0.858716  -0.0832575  -0.0273082   0.0546336
H -0.519231   3.68717  -0.96049   -0.121566    0.233815    0.184503 
36
Energy=-232.981208607 Properties=species:S:1:pos:R:3:forces:R:3
C -0.594748 -1.35339   -5.42692   0.211959  -0.224142    -0.147295 
N -0.345045 -2.01246   -4.17538   0.083424  -0.265041     0.176863 
C -0.531526 -3.44493   -4.07733  -0.292078   0.30454     -0.169896 
C  0.177769 -1.32768   -3.1173    0.0584205  0.327643     0.302345 
C  0.717219 -0.0373525 -3.26908  -0.0394901 -0.302405     0.155954 
C  1.20866   0.663353  -2.19741   0.534495   0.304209     0.999611 
C  1.1941    0.13517   -0.893905 -0.664017  -1.92239      0.665777 
C  1.73584   0.613996   0.358183  0.779515   2.53068      0.136137 
C  1.5112    0.34246    1.65734  -0.782415  -1.44468     -0.752799 
C  1.90832   0.913344   2.93421   1.53912    1.51368     -0.205518 
C  2.87737   0.378062   3.80861  -0.576572  -0.16653     -0.598415 
C  3.37076   1.12473    4.85555  -0.302008   0.172478     0.270633 
C  2.91901   2.42879    5.05762  -0.156489  -0.689606    -0.600666 
N  3.43126   3.18957    6.15038   0.379989   0.905899     0.31943  
O  2.98915   2.95203    7.25272   0.0708499 -0.165272    -0.0205439
O  4.2489    4.06004    5.90381  -0.318604  -0.391072     0.0110519
C  1.96653   2.97775    4.20494   0.285242  -0.0267079    0.407102 
C  1.46629   2.22383    3.16726   0.21058   -0.220853     0.0898155
C  0.657185 -1.15494   -0.740005 -0.328101  -0.0381174   -0.778737 
C  0.176105 -1.85963   -1.81276  -0.0916689 -0.0646897   -0.336048 
H -0.624888 -0.288413  -5.24544  -0.357345   0.148763    -0.143023 
H -1.53066  -1.67147   -5.90774   0.211309  -0.0640745    0.324583 
H  0.236792 -1.54366   -6.10683   0.0484157 -0.0529236   -0.370045 
H -0.525285 -3.90918   -5.06217   0.0160058  0.156014    -0.0775211
H  0.250185 -3.90823   -3.48139   0.101882   0.0332442    0.0243273
H -1.49798  -3.63218   -3.61263  -0.191451  -0.320564     0.0967658
H  0.799191  0.391949  -4.25174   0.0870974  0.190605     0.0454652
H  1.64697   1.63814   -2.37603  -0.0275403  0.00334016   0.0946096
H  2.38001   1.45824    0.1089    0.27844    0.234338     0.574047 
H  0.853272 -0.47572    1.89781  -0.402616  -0.581411    -0.259901 
H  3.24325  -0.633639   3.66129  -0.0511588  0.208898    -0.087713 
H  4.10501   0.70262    5.52237   0.0537895 -0.000964292  0.0326695
H  1.67178   3.99831    4.36599  -0.204851   0.153448    -0.0379033
H  0.732551  2.64271    2.50316  -0.0657388  0.111799    -0.113119 
H  0.606923 -1.59323    0.243946  0.0588805 -0.0860129   -0.125984 
H -0.214847 -2.84308   -1.65405  -0.157273  -0.272124     0.0979419
36
Energy=-233.292535686 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0535522  1.06415   -5.55074  -0.0897064 -0.105641   -0.205    
N -0.594482   0.180174  -4.55649  -0.129249  -0.0922532   0.290383 
C -1.72238   -0.668115  -4.87985   0.228548   0.197554   -0.0457309
C  0.0307967  0.0485871 -3.35087   0.187694  -0.00155231  0.570088 
C  1.31641    0.573865  -3.12669  -0.378713  -0.242459   -0.057373 
C  1.92752    0.472251  -1.90309   0.301112  -0.483858    1.07108  
C  1.30251   -0.153787  -0.809588 -1.77784    0.0773091  -0.924608 
C  1.74647   -0.374259   0.541579  2.06539    0.415434    0.88472  
C  1.41252    0.247513   1.68782   0.237348  -0.118648   -1.45162  
C  2.09346    0.128577   2.94944   0.123964  -0.404414    0.797117 
C  3.45168   -0.205046   3.13401  -0.484659  -0.00815831 -0.395179 
C  3.99382   -0.277686   4.39808  -0.0432304  0.132642    0.167363 
C  3.20099   -0.0128044  5.51466  -0.310312  -0.111285   -0.527335 
N  3.75289   -0.0923549  6.82778   0.20936   -0.406228    0.460955 
O  4.74782    0.565026   7.0399    0.205097   0.0749836   0.0521335
O  3.22536   -0.833807   7.63958  -0.0542094  0.401098   -0.374308 
C  1.86001    0.321852   5.35528   0.21893   -0.0896824   0.0609629
C  1.31852    0.380891   4.09089   0.324392   0.125588    0.0434761
C  0.0184137 -0.681159  -1.03171   0.216073   0.430854   -0.311759 
C -0.587827  -0.589307  -2.25763   0.166525   0.124298   -0.425345 
H -0.46024    0.775824  -6.50964   0.0611352 -0.0725039  -0.348891 
H  1.0444     1.03033   -5.59138  -0.437303  -0.0704899  -0.184588 
H -0.370779   2.09      -5.35852   0.0898005  0.222099    0.0822437
H -2.31131   -0.879406  -3.98878  -0.0526035  0.0886054  -0.253099 
H -2.37535   -0.201689  -5.61261   0.058996   0.128009   -0.0585807
H -1.34767   -1.60936   -5.27819  -0.106987  -0.29833    -0.163397 
H  1.85901    1.01684   -3.94278   0.111438   0.161359    0.18392  
H  2.93321    0.861073  -1.79526  -0.0779455  0.0173422   0.113837 
H  2.583     -1.07416    0.556175  0.0716411 -0.016262    0.332336 
H  0.602895   0.957416   1.66217  -0.232648   0.069074    0.0326331
H  4.08339   -0.408596   2.27458  -0.179804   0.0617715   0.137967 
H  5.03089   -0.541575   4.52767   0.0577283  0.0160324   0.0579957
H  1.28996    0.559018   6.23457  -0.235227  -0.0512324   0.0937547
H  0.284158   0.641615   3.96048  -0.166023   0.05078     0.0473582
H -0.508025  -1.15283   -0.217357  0.0113117 -0.0651366   0.033645 
H -1.56185   -1.0131    -2.38755  -0.190018  -0.1567      0.21285  
36
Energy=-233.20456659 Properties=species:S:1:pos:R:3:forces:R:3
C  2.13379    5.48524   -1.3841     0.174779   0.267485   -0.104674  
N  3.06229    4.39753   -1.25128   -0.189612  -0.378555   -0.0849886 
C  4.47388    4.61885   -1.48539   -0.351636  -0.0892809   0.00431088
C  2.62968    3.18794   -0.791343  -0.170041  -0.457463    0.0278246 
C  1.35646    3.03205   -0.213777   0.38789   -0.00837991  0.0278377 
C  0.909918   1.80797    0.21425   -0.0826182 -0.875786    0.0612412 
C  1.69423    0.646668   0.0936419  0.643644   1.03187    -1.09216   
C  1.34185   -0.690479   0.462094  -1.03631   -1.46732     1.09945   
C  0.280743  -1.40684    0.0462982 -1.90985    1.20472    -0.217864  
C -0.385195  -2.60591    0.55192    1.78211   -0.840926    0.257457  
C -1.70683   -3.08856    0.449577   0.522969   0.896795   -0.325717  
C -2.02636   -4.36144    0.867574   0.145582   0.0552074   0.314078  
C -1.03753   -5.19331    1.39263   -0.118876   0.466865   -0.268735  
N -1.37777   -6.50914    1.82623    0.38071   -0.454874    0.0675105 
O -2.35402   -6.62799    2.53322   -0.289986  -0.00662919 -0.0568768 
O -0.646886  -7.42665    1.49299   -0.109959   0.308342    0.0865354 
C  0.273121  -4.73887    1.49905   -0.0660579 -0.212803   -0.0847396 
C  0.586089  -3.46143    1.09208   -0.41089   -0.81897     0.387555  
C  2.96778    0.800283  -0.481549  -0.321876   0.244318    0.303915  
C  3.41837    2.02557   -0.899257  -0.0556678  0.439911    0.02727   
H  2.34993    6.19608   -0.599243  -0.216514   0.538047    0.391202  
H  1.08485    5.16466   -1.31173    0.597574   0.137884   -0.226147  
H  2.28447    5.99642   -2.3359    -0.0283967 -0.0598097  -0.155262  
H  4.80172    4.09135   -2.37968    0.0959912 -0.0409528  -0.196871  
H  4.69889    5.67404   -1.615     -0.184509   0.0505472   0.0771756 
H  5.03043    4.23358   -0.632834   0.185836   0.06003     0.0736792 
H  0.737368   3.89633   -0.0513679 -0.145295  -0.114291    0.133192  
H -0.0639805  1.75057    0.685898   0.0565962 -0.125022   -0.0619987 
H  1.97703   -1.11055    1.24308    0.0216975  0.00563414 -0.099738  
H -0.358324  -0.976054  -0.706118  -0.0292845  0.670967   -0.395875  
H -2.48683   -2.45514    0.0378788  0.180763  -0.061669    0.0070515 
H -3.04123   -4.71687    0.792242  -0.0304668 -0.0466874   0.0106351 
H  1.01618   -5.4204     1.87016    0.191499  -0.0609571   0.123267  
H  1.59704   -3.1051     1.16879    0.0842048 -0.156459    0.0225085 
H  3.59709   -0.0654942 -0.612633   0.0362171 -0.0519744   0.0304777 
H  4.39838    2.10105   -1.32243    0.259778  -0.0498179  -0.162529  
36
Energy=-233.11817276 Properties=species:S:1:pos:R:3:forces:R:3
C  5.51759   3.85271  -0.681934  -0.215132    0.21942      0.159146  
N  5.29014   2.74986   0.20963    0.460445    0.118767     0.57765   
C  6.14358   2.59079   1.36838    0.0593112  -0.0587601   -0.386818  
C  4.21038   1.93109   0.0498464 -0.43277    -0.318972    -0.200713  
C  3.15969   2.26011  -0.825822   0.455734    0.0260195    0.173646  
C  2.09327   1.41808  -1.01213   -0.543093   -0.599201     0.309464  
C  1.99586   0.18309  -0.346079   0.879886    1.70648      1.05767   
C  0.833744 -0.657851 -0.365783  -1.93717    -1.62254     -0.767847  
C -0.402244 -0.539856  0.154226   1.27147     1.56812     -0.00838164
C -1.61856  -1.32752   0.10499   -0.147681   -1.86122     -0.99695   
C -2.58555  -1.23256  -0.917778   0.593953    0.307241     0.387559  
C -3.58649  -2.17197  -1.0304    -0.11757    -0.160583     0.191818  
C -3.64908  -3.23738  -0.132368   0.355121    0.663337    -0.143502  
N -4.7004   -4.19491  -0.248108  -0.0785927  -0.810523    -0.315331  
O -5.41033  -4.36201   0.718899  -0.0114057   0.0369331    0.0960189 
O -4.78997  -4.82092  -1.29078   -0.0365116   0.445131     0.233092  
C -2.70333  -3.35241   0.881518  -0.454704    0.0431316   -0.0912163 
C -1.71191  -2.40439   0.998698  -0.0808643   0.200189    -0.239768  
C  3.04378  -0.147068  0.530982  -0.384771    0.0933542   -0.510378  
C  4.10416   0.699442  0.725524   0.256834    0.446439    -0.200679  
H  5.48738   3.48237  -1.6968     0.15523    -0.0324315   -0.460578  
H  6.47603   4.36061  -0.503833  -0.345459   -0.373512     0.0660977 
H  4.70722   4.57513  -0.575494   0.0293193   0.409841    -0.00420306
H  6.84216   3.42127   1.45662   -0.0905546  -0.000335499 -0.121709  
H  5.56454   2.53849   2.28644   -0.142166   -0.0345707    0.138205  
H  6.71307   1.67084   1.24839    0.265337   -0.142152     0.214056  
H  3.15976   3.21504  -1.32052   -0.00393411  0.00470517  -0.170899  
H  1.29317   1.73721  -1.66957    0.00406341 -0.122088     0.058304  
H  1.05981  -1.53681  -0.970917  -0.403634   -0.32164      0.0339324 
H -0.612331  0.316508  0.772787   0.300346    0.694575     0.203703  
H -2.54718  -0.41214  -1.62809    0.0982107  -0.15762      0.146159  
H -4.3249   -2.0849   -1.81086   -0.0434267  -0.0445519   -0.0450546 
H -2.75825  -4.20747   1.52976    0.042651   -0.0568299    0.240662  
H -0.976499 -2.4888    1.77776    0.14513    -0.0839022    0.0885143 
H  3.02224  -1.09263   1.04889   -0.0835683  -0.0314977    0.101532  
H  4.87611   0.414913  1.40988    0.179964   -0.150755     0.186795  
36
Energy=-233.371882731 Properties=species:S:1:pos:R:3:forces:R:3
C  3.73025    3.84153  -3.37464    0.116328    -0.0609056  0.0104515 
N  3.36209    2.4834   -3.66169   -0.0324487   -0.466985   0.0846652 
C  3.72792    1.90346  -4.93693   -0.221028     0.236251   0.210747  
C  2.79766    1.70193  -2.69601   -0.187528    -0.181508   0.226729  
C  2.76211    2.10606  -1.34901    0.0613124   -0.206914  -0.105499  
C  2.16168    1.33546  -0.386385  -0.27222     -0.269824   0.212828  
C  1.54624    0.108506 -0.693191  -0.0221133    0.543669  -0.575715  
C  0.891255  -0.739027  0.25005   -0.236222    -0.930464   0.913111  
C  0.335317  -0.377491  1.42147    0.503308     1.68066    1.68751   
C -0.157915  -1.08935   2.60034   -0.473102    -1.40552   -1.51828   
C -0.672999  -0.632165  3.83152    0.45555      0.444029  -0.768129  
C -1.29598   -1.50036   4.70053    0.31133     -0.202671  -0.00164274
C -1.43082   -2.84756   4.36537    0.132859     0.533071  -0.149831  
N -2.07394   -3.7401    5.27365   -0.292198    -0.529792  -0.144964  
O -1.65833   -3.77398   6.41081   -0.0452468    0.188442   0.238134  
O -2.97376   -4.44141   4.84288    0.28201      0.17274    0.0146764 
C -0.933522  -3.31897   3.15454   -0.184596    -0.030389   0.0565173 
C -0.300053  -2.45066   2.29422   -0.372487    -0.59048    0.806223  
C  1.58213   -0.298367 -2.03838    0.202384     0.191134   0.260405  
C  2.19183    0.46654  -2.9986     0.07171      0.20921    0.212211  
H  3.42065    4.4627   -4.20308    0.0573325    0.265949  -0.36454   
H  4.81104    3.95768  -3.21128   -0.0987203   -0.0114687 -0.0483457 
H  3.19727    4.19124  -2.48945    0.0948103    0.0339525 -0.236172  
H  3.19289    2.39087  -5.75035   -0.0994296    0.121589  -0.128423  
H  4.79312    1.99642  -5.13078    0.227845     0.0642581  0.0852073 
H  3.4542     0.849915 -4.92501    0.351363     0.240332  -0.243414  
H  3.2625     3.01063  -1.0524     0.000889901 -0.0170646  0.186723  
H  2.19554    1.67597   0.641784  -0.0575363   -0.091476  -0.080494  
H  0.896804  -1.79673  -0.0165688 -0.0391109    0.22588   -0.15339   
H  0.356087   0.66482   1.69215    0.133366     0.71084   -0.436341  
H -0.580873   0.414787  4.10451   -0.0375626   -0.130835  -0.129764  
H -1.67854   -1.14157   5.64227   -0.0283833   -0.012739   0.0446013 
H -1.09105   -4.35361   2.91151    0.0668716   -0.210912  -0.0943904 
H  0.0838101 -2.80758   1.35606   -0.083459    -0.19147    0.0799837 
H  1.10603   -1.22262  -2.3245     0.00181881  -0.0754654 -0.00468465
H  2.20599    0.115594 -4.00945   -0.287696    -0.245119  -0.146709  
36
Energy=-233.687861289 Properties=species:S:1:pos:R:3:forces:R:3
C  3.68897  -5.10206   0.124701  0.244008    -0.231687     0.0768689 
N  4.02691  -3.90334   0.840052 -0.345211     0.313002     0.0729457 
C  5.26553  -3.8315    1.58639  -0.35454     -0.0239446   -0.105401  
C  3.23939  -2.79566   0.719046 -0.288031     0.30001      0.0651495 
C  2.24118  -2.70586  -0.268122  0.165092     0.101711     0.101495  
C  1.42667  -1.60662  -0.364178  0.0511719    0.399785    -0.0502898 
C  1.54027  -0.517668  0.518764  0.53505     -0.795732    -0.415233  
C  0.762581  0.672912  0.389277 -0.544932     0.862897     0.47379   
C  0.172235  1.19776  -0.70069   1.15752     -0.374408     0.53737   
C -0.549153  2.44373  -0.758837 -0.690071     0.555981    -0.0101607 
C -0.210306  3.666    -0.141273  0.131668    -0.723271     0.0396063 
C -1.0085    4.77793  -0.294675 -0.0843459   -0.000610726 -0.186706  
C -2.1633    4.70699  -1.07371   0.500227    -0.296057     0.303791  
N -2.99225   5.86003  -1.21108  -0.0276987    0.458838    -0.530504  
O -4.16857   5.73375  -0.951534 -0.166258    -0.0572517    0.0293358 
O -2.48011   6.88525  -1.62787  -0.00324824  -0.272355     0.353187  
C -2.51418   3.51256  -1.69488  -0.0362518    0.244952     0.121855  
C -1.72067   2.39985  -1.52871   0.127098     0.412594    -0.0854709 
C  2.53837  -0.604294  1.50499  -0.487181    -0.0783834   -0.210224  
C  3.35967  -1.69809   1.59407   0.0548009   -0.285755    -0.19506   
H  4.40137  -5.21306  -0.680392  0.161331    -0.287741    -0.609523  
H  2.66949  -5.08325  -0.285904  0.50807     -0.0649037    0.400005  
H  3.79465  -5.97204   0.774242 -0.0854893   -0.036118     0.138824  
H  5.07382  -3.90173   2.65587   0.013493    -0.0517241    0.235025  
H  5.94671  -4.63274   1.31278  -0.0972994   -0.0566222   -0.174536  
H  5.7369   -2.87186   1.38163   0.186402     0.000227558 -0.013485  
H  2.14614  -3.48796  -1.00018  -0.156481     0.0755071   -0.107378  
H  0.698988 -1.57273  -1.1664    0.000128894  0.0257724    0.149616  
H  0.634371  1.18336   1.34472   0.019492     0.206201    -0.189626  
H  0.323797  0.704717 -1.64623  -0.225001    -0.179812    -0.180998  
H  0.688405  3.73889   0.463807 -0.153365    -0.106273    -0.130597  
H -0.744186  5.70453   0.188553 -0.00896188   0.0775567   -0.0184823 
H -3.38795   3.50525  -2.32005  -0.208838    -0.149614    -0.0418949 
H -1.98432   1.47487  -2.00807  -0.086998    -0.108139    -0.105687  
H  2.64991   0.197977  2.21683   0.0376713    0.100578     0.00114562
H  4.11378  -1.71993   2.35304   0.156975     0.0447891    0.261247  
36
Energy=-233.155951188 Properties=species:S:1:pos:R:3:forces:R:3
C  7.02276  -0.80551    0.321457    0.251517   0.137925    -0.222587  
N  6.09876   0.275095   0.117331    0.0370872  0.306172    -0.21326   
C  6.59472   1.60994   -0.144566    0.0229332 -0.238616     0.419272  
C  4.75801   0.0298588  0.0538363  -0.384992  -0.151711     0.106746  
C  4.25332  -1.27762   -0.0677164   0.0183425  0.289634     0.0726629 
C  2.90447  -1.52434   -0.0944027  -1.09571    0.0348339   -0.183549  
C  1.95723  -0.48931    0.00437129  0.176528   2.1801      -0.214347  
C  0.517584 -0.480499  -0.135232   -1.11162   -2.38389      0.426781  
C -0.456918  0.442542  -0.0335372   1.19338    1.27528     -0.0529424 
C -1.91217   0.4452    -0.0118603  -0.536273  -1.97373     -0.546026  
C -2.76054   0.962894  -1.01306     0.643059   0.122619     0.294271  
C -4.10632   0.669784  -1.01696    -0.0503385  0.24055      0.292308  
C -4.64497  -0.153521  -0.0282719   0.324754   0.433558    -0.056776  
N -6.04247  -0.440668  -0.0161352  -0.192098   0.040716    -0.536698  
O -6.36935  -1.53661    0.382734   -0.201213  -0.202696     0.307873  
O -6.81418   0.398543  -0.448869    0.327242  -0.145174     0.131778  
C -3.82567  -0.677946   0.966393   -0.160725   0.0534987   -0.120587  
C -2.48332  -0.372289   0.974338   -0.264558  -0.0032207   -0.18026   
C  2.4592    0.818382   0.12405     0.857176  -0.190395     0.109411  
C  3.80727   1.06597    0.139646    0.300051  -0.0414131    0.00758378
H  6.78066  -1.58059   -0.391743    0.226461  -0.501756    -0.127483  
H  6.99251  -1.21943    1.33932    -0.10536    0.161154    -0.150865  
H  8.03763  -0.469666   0.104238   -0.0643439  0.0180706    0.138788  
H  7.66504   1.59774   -0.343963   -0.0403581 -0.126716     0.0366983 
H  6.09764   2.05925   -1.00006    -0.119003  -0.0078317   -0.109701  
H  6.41423   2.22005    0.73873     0.0914224  0.372236     0.0730818 
H  4.93415  -2.09985   -0.19824    -0.115914  -0.150488     0.138405  
H  2.56989  -2.54642   -0.227202   -0.074801   0.0459886    0.0280453 
H  0.230788 -1.52577   -0.257783   -0.721842  -0.029973    -0.177889  
H -0.168718  1.46982    0.113927    0.546734   0.517018    -0.107213  
H -2.35544   1.6008    -1.79285     0.0225324 -0.196633     0.11817   
H -4.74666   1.07757   -1.78222    -0.0839751 -0.0303853   -0.0203081 
H -4.26688  -1.3407     1.68782    -0.0192614 -0.0603557    0.226059  
H -1.84429  -0.776346   1.73805     0.0768686 -0.108196     0.100811  
H  1.77075   1.64247    0.222537    0.152691   0.000679018 -0.0669725 
H  4.14792   2.07711    0.221872    0.0736099  0.31314      0.058716  
36
Energy=-232.900700158 Properties=species:S:1:pos:R:3:forces:R:3
C -0.700769   3.84809   4.0856    -0.06409    0.137538   -0.126392  
N -1.21531    3.11394   2.96366    0.106817  -0.175554   -0.704637  
C -2.56804    3.35566   2.5076     0.181868   0.115207    0.555157  
C -0.399787   2.29332   2.24026    0.337704  -0.277707   -0.197799  
C  0.996325   2.30402   2.41271   -0.25768   -0.163621   -0.191335  
C  1.81055    1.4524    1.71075    0.416626  -0.691101   -0.655555  
C  1.29596    0.52225   0.789704  -1.75088    0.484374   -1.24992   
C  1.96661   -0.332139 -0.165008   2.12374   -0.594961    0.797745  
C  1.63673   -0.981408 -1.2971    -1.55681    0.0387558   1.91592   
C  2.35341   -2.04949  -1.97262    1.37742   -0.0161363  -0.821461  
C  2.22561   -3.45385  -1.93274   -0.471982   1.03525     0.461144  
C  3.01097   -4.2557   -2.73104    0.230503   0.130353   -0.273734  
C  3.94111   -3.68201  -3.59775   -0.63132    0.266444    0.654088  
N  4.75831   -4.52379  -4.40955    0.275607  -0.290172   -0.935002  
O  5.91687   -4.65972  -4.08351   -0.0251686  0.00825224  0.0750068 
O  4.25584   -5.01585  -5.40578    0.0616786  0.110137    0.526524  
C  4.08092   -2.299    -3.65588    0.143836  -0.459628   -0.174512  
C  3.30314   -1.50134  -2.84706    0.0736205 -0.545472   -0.120238  
C -0.0988385  0.510959  0.614274  -0.121811   0.50758     0.513155  
C -0.911633   1.36964   1.30772    0.11716    0.0726341   0.251894  
H -1.32657    3.64712   4.94351   -0.326001   0.115135    0.377918  
H -0.66761    4.93099   3.89979   -0.0407059 -0.125434    0.00140556
H  0.303712   3.49787   4.32703   -0.326901   0.15977     0.0894917 
H -2.73865    4.41628   2.33017    0.0553136  0.208334    0.0406993 
H -2.77544    2.82184   1.58408    0.0018313  0.230275    0.192708  
H -3.25629    3.01911   3.28095   -0.291653  -0.0199725   0.0571125 
H  1.44528    3.03046   3.06644    0.250975  -0.0793523  -0.0774822 
H  2.88194    1.52818   1.85435   -0.0196742 -0.0651034  -0.06544   
H  2.96298   -0.488282  0.250597   0.393034  -0.444083   -0.498062  
H  0.642776  -0.844442 -1.68877   -0.358957   0.121174   -0.166564  
H  1.50221   -3.91549  -1.26738    0.108328   0.152064   -0.0858099 
H  2.91048   -5.32802  -2.68632   -0.0075181 -0.0484201  -0.00860942
H  4.77814   -1.89045  -4.36393    0.173055   0.199027   -0.0290357 
H  3.40398   -0.432258 -2.88905    0.0628089  0.132844   -0.051275  
H -0.540727  -0.198623 -0.0669089 -0.0254349  0.0632531   0.0122056 
H -1.96755    1.33569   1.1372    -0.215342  -0.291679   -0.0893141 
36
Energy=-232.969769425 Properties=species:S:1:pos:R:3:forces:R:3
C -2.84401   -4.15066    3.55618  -1.1422      -0.715214  -0.498536 
N -1.72755   -3.28755    3.63966   1.35003     -2.20515    1.63262  
C -1.52484   -3.05582    5.04336   0.485632     1.49245    1.27941  
C -1.55254   -2.26739    2.72307  -0.145746     0.363059  -0.308549 
C -0.725098  -2.47952    1.61813   0.488241     0.132965   0.24065  
C -0.527176  -1.50965    0.676709 -0.254492     1.42099   -0.656444 
C -1.19215   -0.2494     0.762337  0.080411    -1.01782    1.01884  
C -1.03889    0.836113  -0.165197  0.447518    -0.571443  -1.42988  
C -0.511096   0.775156  -1.42395  -0.0284967   -1.10696    0.426021 
C -0.471236   1.77234   -2.47171  -0.402912     0.278858   1.64099  
C -0.752714   3.11438   -2.20297  -0.207704     0.563125   0.866428 
C -0.842882   4.07279   -3.19802   0.227824    -0.786279   1.23751  
C -0.524234   3.66968   -4.46691  -0.103528     0.52767   -1.2398   
N -0.46314    4.63379   -5.54003  -0.198505     1.17577    0.508043 
O -0.540046   5.83521   -5.24437   0.0601422   -1.46016   -0.23891  
O -0.329121   4.21906   -6.67038   0.0330341    0.0116388 -0.11841  
C -0.248958   2.34304   -4.75915   0.425834     0.262601   0.0666579
C -0.20353    1.407     -3.77018   0.051247    -0.531642  -0.466055 
C -2.05227   -0.0843332  1.88387  -0.448277     0.097164  -0.413925 
C -2.24088   -1.06126    2.84795  -0.35395     -0.206029  -0.73315  
H -3.7593    -3.57175    3.6939   -0.599057    -0.0324401  0.233206 
H -2.83654   -4.97777    4.31248   0.23637      0.728334  -0.791771 
H -2.8982    -4.56345    2.56607  -0.0593172   -0.480042  -0.566036 
H -2.09877   -2.16709    5.32338  -0.573457     0.0347571  0.566274 
H -1.82501   -3.90775    5.73225   0.591638     1.00231   -1.17681  
H -0.500254  -2.70306    5.27144  -0.0623445   -0.705613  -0.237257 
H -0.0915009 -3.34237    1.51364  -0.346045    -0.474333   0.267548 
H  0.15061   -1.70316   -0.159867 -0.277124     0.141653   0.354391 
H -1.49258    1.72526    0.174172 -0.310696     0.986964   0.204795 
H -0.149887  -0.20819   -1.77986  -0.146728     0.529489   0.352703 
H -0.868843   3.42284   -1.15053  -0.126177    -0.193424  -0.695908 
H -1.114      5.06291   -2.92813  -0.00916556   0.63811   -0.159795 
H  0.0564715  2.07165   -5.73219   0.0385867   -0.0945413 -0.951387 
H  0.0395371  0.388613  -4.01854   0.000287866 -0.166173   0.0196868
H -2.73997    0.766826   1.93159   0.561215    -0.0267724 -0.0959174
H -3.07963   -1.02561    3.55709   0.717917     0.386118  -0.13723  
36
Energy=-229.913788712 Properties=species:S:1:pos:R:3:forces:R:3
C -0.640741   3.35108  -4.54322    1.52718   -0.465025   0.0754318
N -1.81532    2.74873  -4.03642   -1.4897     0.721375  -1.11369  
C -2.79502    3.78348  -3.83178   -0.785163   1.02306    0.0391381
C -1.72978    1.7566   -3.07733    0.331756  -0.65848    0.645172 
C -1.78898    0.418939 -3.47447   -0.767166   0.242448   0.303898 
C -1.69744   -0.6001   -2.56934    0.382076  -1.64827    2.60534  
C -1.49604   -0.33947  -1.18036    2.24964    4.35356    2.55942  
C -1.06886   -0.829239  0.311058  -1.03248   -2.94766   -1.51841  
C -0.57948   -0.664903  1.57607   -1.21319    2.02771   -3.36771  
C -0.695033  -1.60727   2.67372   -0.414714   0.110219   0.339922 
C -1.71492   -1.54205   3.62667   -0.593225   0.818499  -0.554684 
C -1.70367   -2.29842   4.78623   -0.0765109  0.366549  -1.01124  
C -0.694739  -3.21553   4.90913    0.469024  -0.45914    0.384809 
N -0.694211  -4.14287   6.01595    0.754725   0.123382   1.85638  
O -0.0921724 -3.80068   7.04416   -0.781108  -0.356071  -1.49012  
O -1.28169   -5.1949    5.89041    0.11463    0.340164  -0.18274  
C  0.331675  -3.29383   3.98095   -0.565004  -0.613682   0.319363 
C  0.322581  -2.51227   2.86498    0.44145    0.0641526 -0.257415 
C -1.4073     1.03435  -0.820323   0.240246   1.25789   -1.0964   
C -1.5165     2.06893  -1.73527    0.532663  -0.0400468 -0.243674 
H  0.0195956  2.56886  -4.9226     0.204066  -0.0643199  0.160065 
H -0.0647942  3.96686  -3.8048    -0.301554  -0.209681  -0.291102 
H -0.90659    3.95434  -5.39119    0.0296359  0.426993  -0.350815 
H -2.6368     4.47842  -4.66225   -0.610769  -0.140131  -0.256547 
H -3.88899    3.47749  -3.8243     1.49466   -0.0221383  0.181429 
H -2.563      4.44857  -2.97735   -0.356806  -0.453298   0.353282 
H -2.04982    0.111454 -4.47162    0.254484   0.384742  -0.306838 
H -1.77658   -1.63486  -2.91534    0.133705   0.29144    0.154766 
H -1.5364    -1.73442   0.0396953 -0.239482  -2.45359    1.53786  
H -0.202215   0.337892  1.85208    0.0935456 -0.599924   0.0101172
H -2.5792    -0.888167  3.42243    0.62685   -0.204239   0.230536 
H -2.48332   -2.15863   5.49282   -0.372357  -0.186141   0.472457 
H  1.06046   -4.05237   4.06602    0.703129  -0.58567    0.299145 
H  1.11642   -2.61111   2.14531    0.0849851  0.083483  -0.110492 
H -1.06986    1.32184   0.181256  -0.459862  -0.0721456 -0.500904 
H -1.20146    3.09412  -1.49571   -0.609378  -0.456007   0.124236 
36
Energy=-229.838395147 Properties=species:S:1:pos:R:3:forces:R:3
C -6.9829   -0.225155   0.744897  -0.319811  -1.73146   -1.1744   
N -5.90248   0.259939   1.51747   -1.65714    1.25561    0.991966 
C -6.22778   1.6342     1.79451    0.781919   1.36694    1.12609  
C -4.60451  -0.0646464  1.16904    0.729125  -0.277702  -0.415871 
C -3.97102  -1.1271     1.81745    0.0456989  0.60944    0.146328 
C -2.69406  -1.49697    1.50336    2.90836   -0.0867681 -1.31981  
C -1.96655  -0.836661   0.467758  -0.564676   4.89504   -2.1684   
C -0.606994 -0.502753  -0.376315   1.32336   -2.79869    3.17508  
C  0.370652  0.387383  -0.72072   -3.49091   -0.259457   1.77987  
C  1.777     0.0973854 -0.922186   0.131753  -0.232157   0.102459 
C  2.65523  -0.204004   0.122045  -0.848586  -0.154147   0.87507  
C  4.02567  -0.289312  -0.0551888 -1.19141   -0.248327   0.0793749
C  4.4847   -0.180311  -1.34031    0.807934   0.0931729 -0.544583 
N  5.88284  -0.405401  -1.62255    1.07428    1.21527   -0.736145 
O  6.48047   0.475059  -2.25846   -0.913426  -1.13776    0.682579 
O  6.40101  -1.42404   -1.22066   -0.272969   0.160063   0.0800554
C  3.63413   0.125472  -2.39112    0.499895  -0.503703   0.0588067
C  2.292     0.244094  -2.18884   -0.0970252  0.332254  -0.417008 
C -2.6581    0.217763  -0.191652  -1.98229    0.0534192 -0.114946 
C -3.94717   0.604416   0.137332  -0.45272   -0.711715  -0.542726 
H -7.12731  -1.28229    0.976083   0.0182642 -0.303382  -0.281622 
H -6.86083  -0.12358   -0.364584  -0.062029   0.044879   0.521308 
H -7.88024   0.274341   1.05945   -0.404089   0.121388  -0.145313 
H -5.60132   1.93855    2.63864    0.492277   0.338396  -0.219259 
H -6.11001   2.40228    0.965866  -0.235822  -0.883864   0.618855 
H -7.22895   1.70532    2.26232    0.266361  -0.0927209 -0.720587 
H -4.38012  -1.61708    2.68315   -0.543118  -0.0326566 -0.134932 
H -2.2213   -2.31616    2.05302   -0.0843896  0.279896  -0.196725 
H -0.375173 -1.52566   -0.269027   2.13857   -1.40479   -1.03922  
H  0.110293  1.46264   -0.70908    0.242365  -0.48469   -0.100519 
H  2.22967  -0.418943   1.11651    0.24611    0.375476  -0.539922 
H  4.63853  -0.468067   0.792826   0.532911  -0.205826   0.268199 
H  4.00379   0.139534  -3.3795     0.526642   0.185541  -0.79404  
H  1.64903   0.454714  -3.02556   -0.129324   0.0507575 -0.0527795
H -2.2544    0.651398  -1.11288   -0.0720475  0.0518147  0.602726 
H -4.55399   1.23451   -0.527798   0.555953   0.120453   0.55004  
36
Energy=-229.463765693 Properties=species:S:1:pos:R:3:forces:R:3
C -6.16914  -2.66765    -1.11079    0.304054  -1.29572   -1.27164   
N -5.57879  -2.31756     0.125536  -0.399418   0.112506   0.86169   
C -6.5179   -1.50376     0.853606  -0.96926    0.339092   1.12203   
C -4.25106  -1.93355     0.159672   0.878777   0.243083  -0.262369  
C -3.27673  -2.8802      0.483843  -0.142878   0.451412   0.559704  
C -1.95004  -2.55672     0.520348   2.79173    1.53097   -0.203036  
C -1.49975  -1.24352     0.187914  -2.58755    4.70072   -2.03122   
C -0.349035 -0.116502   -0.12442    2.38787   -2.82373    1.7726    
C  0.109939  1.15329    -0.333522  -3.65662   -1.24965    0.346516  
C  1.41089   1.75632    -0.128446   0.895787  -1.41639   -0.850186  
C  2.44465   1.43469    -1.01186   -0.279579  -0.571923  -0.643497  
C  3.75108   1.84903    -0.815953  -1.00229   -0.0882348 -0.274634  
C  3.97267   2.69958     0.233616   0.440874   0.334519   0.5244    
N  5.27607   3.29284     0.418581   1.64051   -0.661198   0.946685  
O  6.09843   2.6595      1.09635   -1.2319     0.774606  -0.916057  
O  5.50264   4.36505    -0.0978414 -0.276586  -0.269256   0.0750612 
C  2.96512   3.0271      1.12733    0.469735   0.46928   -0.569787  
C  1.69319   2.57672     0.938514  -0.657456  -0.0559158  0.353319  
C -2.51923  -0.317323   -0.169432  -1.86047   -0.53752   -0.515756  
C -3.86641  -0.639953   -0.190774  -0.0134478 -0.288967  -0.639658  
H -6.87105  -3.48409    -0.930264  -0.059442  -0.271789  -0.138686  
H -5.44798  -2.99567    -1.90358   -0.400065   0.289327   0.817298  
H -6.75625  -1.84368    -1.4714    -0.26677    0.557587  -0.81288   
H -7.08045  -2.21456     1.46676    0.0446644  0.0587757  0.61367   
H -6.12559  -0.679553    1.52979   -0.122109  -1.07139   -1.04218   
H -7.32951  -1.1286      0.200315   0.573983   0.591016   0.0821429 
H -3.50997  -3.86115     0.858301  -0.437604  -0.129773  -0.310887  
H -1.21888  -3.31851     0.806308  -0.169545   0.256125  -0.141294  
H  0.314303 -0.871459    0.194338   3.04066    0.116606   0.117355  
H -0.638515  1.93761    -0.554339   0.0987278 -0.274943   0.00415556
H  2.19583   0.859692   -1.91945    0.197404   0.135982   0.686233  
H  4.49636   1.52252    -1.49758    0.570708   0.055778  -0.293035  
H  3.14741   3.73498     1.88853    0.323731   0.470135   0.758592  
H  0.922469  2.86736     1.6309    -0.149666  -0.0519314  0.0944691 
H -2.25649   0.647786   -0.615764  -0.30624   -0.410187   0.487352  
H -4.60846  -0.00919932 -0.699838   0.329683  -0.018996   0.693527  
36
Energy=-232.231357876 Properties=species:S:1:pos:R:3:forces:R:3
C -4.49808    1.0981    -4.50196  -2.0197    -0.652386    1.0918   
N -3.22338    1.5902    -4.13778  -0.544004   1.28917    -1.52696  
C -2.51582    1.76896   -5.37586   2.15228    0.116116   -0.6918   
C -2.58532    1.07494   -3.02473   0.406205  -0.36731     0.447857 
C -2.67934    1.75689   -1.80955   0.389883   0.320985   -0.194899 
C -2.0782     1.28556   -0.67705   0.996687  -1.16963     0.892738 
C -1.36077    0.0514387 -0.679614  0.122557   1.0278     -1.5242   
C -0.560689  -0.475479   0.39932  -0.765487   0.880544    2.1182   
C -0.421346   0.0780232  1.64068  -1.49739    0.868124   -1.45332  
C  0.0311652 -0.475908   2.90064   1.54371   -0.513052   -0.700243 
C  1.40591   -0.604564   3.11525   0.544833   0.29115    -0.649443 
C  1.93242   -1.25254    4.21966  -0.371371   0.844451   -0.709764 
C  1.03845   -1.66752    5.16979  -0.0470746 -0.484079    0.713052 
N  1.51754   -2.23498    6.40807   0.83214    0.530525    1.21669  
O  2.1892    -1.50918    7.15562  -0.867933  -0.873253   -1.27864  
O  1.22369   -3.38308    6.65942  -0.0835021  0.139395   -0.0658783
C -0.329595  -1.55735    4.97617   0.504252   0.243006    0.520738 
C -0.828797  -0.9508     3.86298  -0.629702   0.0702802  -0.307898 
C -1.31624   -0.62991   -1.92808  -0.414517  -0.497025    0.349814 
C -1.91161   -0.144525  -3.08106  -0.695356  -0.305609    0.605441 
H -5.23284    1.88271   -4.31127  -0.460695  -0.0265926   0.175024 
H -4.82583    0.173284  -3.96024   0.306306   0.586889   -0.276859 
H -4.51533    0.924375  -5.56176  -0.469043  -0.574273   -0.229665 
H -1.7263     1.01295   -5.42829   0.105155  -0.477896   -0.478891 
H -3.13915    1.70214   -6.32319   0.894168   0.388267    1.36707  
H -1.90059    2.68967   -5.36961  -0.6831     0.139425   -0.06467  
H -3.09546    2.74458   -1.71896  -0.481074  -0.0012584  -0.429899 
H -2.1505     1.86246    0.249586  0.0427242 -0.27154    -0.37105  
H -0.249723  -1.46791    0.226243  0.632148  -0.892207   -0.0202658
H -0.865003   1.07775    1.80747   0.176088  -0.407522   -0.315166 
H  2.09341   -0.135624   2.39158  -0.421425  -0.511811    0.300583 
H  2.9858    -1.36141    4.2918    0.538516  -0.0890873   0.34597  
H -0.993416  -1.82558    5.7515   -0.488418  -0.479725    0.667226 
H -1.89425   -0.852796   3.74858  -0.137911   0.00823058 -0.112767 
H -0.953813  -1.66215   -1.98099   0.269571   0.478768    0.219501 
H -2.08639   -0.781853  -3.95907   0.620476   0.371131    0.370581 
36
Energy=-230.981977098 Properties=species:S:1:pos:R:3:forces:R:3
C -3.50289     5.11656    0.381036    0.775058   0.598666   1.49298  
N -3.25836     4.41939   -0.824705   -0.288765   0.483902  -1.4935   
C -4.46649     4.40538   -1.60741    -1.05515    0.31745   -0.622876 
C -2.50429     3.26083   -0.800135    0.567441  -0.762156   0.13595  
C -1.14288     3.32811   -1.10441    -0.437288  -0.266766  -0.790132 
C -0.349975    2.21593   -1.0834      0.956804  -2.71784    0.375696 
C -0.8733      0.941739  -0.708785   -2.86807   -0.496275   3.69513  
C -0.494381   -0.491447  -0.139764    2.30236    0.874908  -1.40768  
C -0.480304   -1.41551    0.866547   -1.46113    2.41373   -0.017817 
C  0.0983172  -2.74067    0.921333    0.339656   0.912647  -1.46235  
C  1.14149    -3.10099    0.0643082   0.519026   0.545658  -0.708634 
C  1.64331    -4.38966   -0.00146373 -0.262261   1.41347    0.0175904
C  1.14768    -5.28667    0.906193    0.0621748 -1.25617    0.248904 
N  1.72569    -6.60747    0.987246   -0.757125  -0.79601    0.946003 
O  1.36545    -7.3271     1.93018     0.460875   0.861445  -1.06545  
O  2.51037    -6.95145    0.13073     0.0489367  0.106704   0.0318295
C  0.108326   -4.95478    1.76104     0.549868   0.0208017  0.271714 
C -0.398629   -3.69033    1.78292    -0.535191  -0.0519016  0.408877 
C -2.25606     0.920722  -0.373502   -0.500849   0.776656   0.366016 
C -3.06476     2.04503   -0.410434    0.261442   0.156246   0.371319 
H -3.14447     6.14048    0.25874     0.194176   0.252824   0.229602 
H -3.01363     4.68135    1.29065    -0.323004   0.17226   -0.819666 
H -4.56313     5.18824    0.537287   -0.573308  -0.101791   0.672161 
H -4.91959     5.38545   -1.42903     0.154565   0.23837   -0.699909 
H -4.36461     4.2567    -2.729       0.246121  -0.0584905  1.49697  
H -5.25535     3.74978   -1.19011     0.292624  -0.517608  -0.383151 
H -0.671816    4.20759   -1.50628    -0.271073   0.407967   0.284782 
H  0.705981    2.3036    -1.35538    -0.306209  -0.0864518  0.23094  
H -0.00774737 -0.697481  -1.05208     1.29891   -1.8834    -0.889378 
H -1.09865    -1.20774    1.76019     0.426198   0.15968   -0.317738 
H  1.60458    -2.31399   -0.554099   -0.42244   -0.532237   0.234449 
H  2.39943    -4.60578   -0.714378    0.492123  -0.391916  -0.195023 
H -0.210079   -5.64429    2.49379    -0.296473  -0.803098   0.423273 
H -1.18676    -3.44993    2.47497    -0.1516     0.079853   0.0483792
H -2.69565     0.0368199  0.101008    0.232903   0.223627  -0.451778 
H -4.04704     2.07246    0.0815104   0.328668  -0.294748  -0.657479 
36
Energy=-231.891518133 Properties=species:S:1:pos:R:3:forces:R:3
C -6.5099    1.71036    0.200299    -0.0740795  1.5101    -1.04045   
N -6.1352    0.349609   0.11465     -1.9766    -0.41964   -0.209702  
C -6.94674  -0.344613   1.07905     -0.214164  -1.59854    0.31318   
C -4.7985    0.0180425 -0.00695447   0.865297  -0.0203719  0.00424648
C -4.26959  -0.22249   -1.27698     -0.318428  -0.826639   0.253677  
C -2.95331  -0.541891  -1.45432      2.31298   -0.34459    0.597113  
C -2.05196  -0.603344  -0.349076    -0.680895   2.76411    0.917103  
C -0.545907 -0.532354  -0.211059     0.396571  -0.0510549 -1.67394   
C  0.50232   0.325557  -0.389827    -3.03931   -0.0160264  0.872793  
C  1.91114   0.0190488 -0.211969    -0.121979   0.566795   0.311539  
C  2.72228   0.751335   0.658864    -0.687083   0.651996   0.467938  
C  4.10212   0.638334   0.667718    -1.13424   -0.146093   0.208026  
C  4.64288  -0.322326  -0.14397      0.616487  -0.340854  -0.396157  
N  6.05803  -0.602801  -0.08291      1.49252    0.646915  -1.13385   
O  6.77133  -0.120015  -0.974472    -1.093     -0.662714   1.12066   
O  6.47624  -1.28085    0.829783    -0.31973    0.176048  -0.140933  
C  3.85973  -1.05584   -1.02135      0.535295  -0.229819   0.606087  
C  2.50619  -0.901596  -1.04232     -0.274086  -0.295774  -0.379201  
C -2.62134  -0.319091   0.923672     0.137994   0.389008  -0.0887769 
C -3.95971  -0.0112179  1.10648      0.162856   0.448053  -0.377302  
H -7.60026   1.76282    0.18604      0.0046146  0.131317  -0.255603  
H -6.11813   2.3556    -0.62816     -0.117998  -0.65372    0.609143  
H -6.2043    2.11081    1.14893      0.3635     0.752103   0.684646  
H -6.82126  -1.41443    0.885659     0.407167  -0.164602   0.370142  
H -6.76048  -0.156089   2.18369     -0.161402   0.10613   -1.07307   
H -8.01998  -0.22893    0.832049     0.489732   0.553314   0.325954  
H -4.8765   -0.31373   -2.16027     -0.438044   0.409494   0.0986425 
H -2.58218  -0.751219  -2.46186     -0.0159686  0.16222    0.395626  
H -0.365192 -1.5494    -4.95795e-06  1.27187   -1.19106    0.417553  
H  0.269827  1.40224   -0.493819     0.154314  -0.630759  -0.172485  
H  2.23488   1.4157     1.39188      0.309265  -0.198587  -0.602231  
H  4.66007   1.26495    1.31788      0.511214   0.139269   0.348931  
H  4.29289  -1.8337    -1.58797      0.542102  -0.51249   -0.60952   
H  1.91715  -1.50249   -1.71301     -0.143532   0.0112562 -0.0917499 
H -1.97581  -0.159813   1.79407     -0.0253759 -0.374683  -0.404197  
H -4.33103   0.444686   2.03487      0.26214   -0.740109  -0.273838  
36
Energy=-231.47703403 Properties=species:S:1:pos:R:3:forces:R:3
C -6.34524  -2.81119    0.108178  -0.334163  -1.20929    0.957084 
N -5.88792  -1.47353    0.0804338 -2.18005    1.09548    1.26815  
C -6.71706  -0.760412  -0.852035   0.126656   0.985154  -1.37884  
C -4.53153  -1.2144     0.147803   0.71971    0.0396474  0.025954 
C -3.95656  -0.913457   1.38449   -0.193882   0.255843  -0.299177 
C -2.61979  -0.661131   1.50878    2.64495    0.592063  -0.741909 
C -1.74559  -0.734813   0.382679  -1.1212     1.99593   -2.90654  
C -0.372484 -0.210976  -0.153366  -0.191896   0.429352   3.59544  
C  0.241937  1.00356   -0.272299  -2.07897   -0.304146   0.259076 
C  1.6341    1.35713   -0.0966392 -0.401983  -1.56453   -0.494848 
C  2.60059   0.399756   0.222525  -0.0539042 -1.02828    0.0552731
C  3.91192   0.731363   0.517926  -1.25127   -0.577155  -0.461561 
C  4.25929   2.04704    0.36806    1.03073    0.744693   0.312048 
N  5.63496   2.45571    0.527226   0.822256  -1.01819    0.0391629
O  6.50805   1.5762     0.496507  -1.18165    0.973745   0.0602448
O  5.86432   3.63662    0.670437   0.0393369  0.0639912 -0.0279099
C  3.31709   3.01564    0.0594521  0.290204  -0.155648  -0.331457 
C  2.02209   2.67318   -0.189528  -0.251426   0.650277   0.0409899
C -2.36356  -1.07706   -0.85258   -0.395115  -0.986289   0.0575081
C -3.72184  -1.31699   -0.9827     0.18672   -0.949568   0.407829 
H -7.41913  -2.80769   -0.0882427  0.0345574 -0.136084   0.306909 
H -6.16942  -3.3416     1.07973    0.0724478  0.513522  -0.687319 
H -5.89678  -3.36533   -0.695237   0.413424  -0.852547  -0.513098 
H -6.50251  -1.15616   -1.84953   -0.519576  -0.334235  -0.567219 
H -7.83567  -0.836726  -0.669432   1.51239    0.139732   0.148392 
H -6.40884   0.293829  -0.992816  -0.287573  -0.260991   0.76174  
H -4.53387  -0.721624   2.27151   -0.429718  -0.412431  -0.0435848
H -2.21095  -0.401067   2.48956   -0.0592128 -0.0323348 -0.39434  
H  0.193366 -1.06705    0.0885792  1.50196   -0.802573  -0.4407   
H -0.403221  1.89141   -0.412266   0.22451   -0.527522   0.143132 
H  2.30966  -0.663759   0.199024   0.186915   0.683756   0.231587 
H  4.58015  -0.0416412  0.80535    0.618581  -0.202643   0.0718556
H  3.62343   4.01063   -0.113463   0.411222   0.859593   0.0888707
H  1.31521   3.44009   -0.454188  -0.145301   0.0662156 -0.0306709
H -1.75131  -1.33799   -1.72249   -0.0333653  0.512201   0.299328 
H -4.1431   -1.81671   -1.86614    0.273671   0.753267   0.188599 
36
Energy=-232.612148355 Properties=species:S:1:pos:R:3:forces:R:3
C  0.39247    1.18002    5.26769   0.992473   0.923687   0.178954 
N -0.866265   0.651548   4.90043  -0.585949  -0.408023   1.17198  
C -1.21363   -0.358164   5.86689  -1.04809   -0.708289   1.16333  
C -1.15167    0.38491    3.57418   0.112946   0.0219318 -0.781016 
C -1.83614    1.34034    2.81973  -0.638425  -0.323613   0.262262 
C -2.13283    1.13254    1.50259   0.110968  -0.917045  -1.73853  
C -1.71845   -0.0564361  0.829987  1.44642    0.780638   1.07655  
C -1.71945   -0.331177  -0.608007 -0.402353   1.09084   -0.79858  
C -1.36753    0.398816  -1.70801   0.334175   0.518441   1.68465  
C -1.46244    0.0708435 -3.11415  -0.464492  -1.03871    1.15989  
C -2.15627   -1.0605    -3.55142  -0.592278  -0.679652   0.512644 
C -2.16263   -1.46819   -4.8745   -0.340637   0.390386   1.35176  
C -1.54781   -0.638858  -5.77358   0.330014  -0.071618  -1.24452  
N -1.62174   -0.922309  -7.18744  -0.974847  -0.788567  -0.31971  
O -2.57217   -1.60747   -7.59241   1.15031    0.772791   0.673763 
O -0.758886  -0.465323  -7.90459   0.0216276  0.0772518 -0.0504982
C -0.847305   0.484528  -5.36314  -0.467508   0.0697046 -0.226035 
C -0.820432   0.847307  -4.05013   0.484137   0.462123  -0.0626898
C -0.994671  -0.989877   1.62353   0.269779   0.0552891 -0.372695 
C -0.707602  -0.787378   2.96368   0.334262   0.471398  -0.423    
H  0.984176   0.391376   5.73648   0.451875   0.129827   0.171222 
H  0.331555   2.0422     5.9812   -0.125228  -0.568287  -0.52343  
H  0.931997   1.47419    4.38676   0.307381   0.562524  -0.436351 
H -1.90551    0.139973   6.55305  -0.601715  -0.255417   0.0413561
H -1.69533   -1.32331    5.51064   0.683987   1.25786    0.0744528
H -0.373272  -0.565326   6.55763  -0.13515   -0.548523  -0.628191 
H -2.29095    2.21511    3.24963   0.403347   0.150603   0.45792  
H -2.69533    1.89233    0.952121  0.266191  -0.344635   0.0974054
H -2.1472    -1.28777   -0.724375 -0.340323  -1.11559   -0.653191 
H -0.81775    1.34411   -1.53987  -0.532154  -0.393807   0.0926733
H -2.75174   -1.62494   -2.81448   0.540974   0.206978  -0.460314 
H -2.66567   -2.36796   -5.12755  -0.277677  -0.37433   -0.463473 
H -0.438371   1.1405    -6.08162   0.484069   0.348166  -0.756662 
H -0.292734   1.73906   -3.75998   0.0811135  0.100704   0.102161 
H -0.480203  -1.83379    1.15149  -0.509826   0.221745  -0.0525889
H  0.0515874 -1.38008    3.49282  -0.769403  -0.0767765 -0.281506 
36
Energy=-230.685959747 Properties=species:S:1:pos:R:3:forces:R:3
C  2.40907    -2.95218      3.1545   -0.0501773 -1.53662   -1.21593  
N  2.42794    -1.545        3.01638   1.38408    0.468481   1.18077  
C  2.5235     -0.978676     4.33464  -0.697226   0.799203   1.28615  
C  1.61283    -0.93616      2.08022  -0.461774   0.282305  -0.672498 
C  2.14458    -0.592504     0.835358  0.0564377  0.782348   0.555281 
C  1.38025    -9.16443e-05 -0.129485 -2.24135    1.03877   -1.40145  
C -0.00824428  0.256018     0.080856 -2.43352   -3.30898    1.69945  
C -1.36785     0.48433     -0.682926  1.43003    0.669502  -1.59117  
C -2.5535     -0.00398344  -1.15465   2.90476   -0.555921   2.62861  
C -3.5361      0.719677    -1.93871  -0.462902   0.49414    0.577526 
C -4.46716     1.59745     -1.37732   0.464258   0.0327999  1.00909  
C -5.52485     2.12586     -2.09767   0.910538  -0.262946   0.44078  
C -5.55618     1.8419      -3.43652  -0.354005  -0.0869772 -0.684145 
N -6.54019     2.47116     -4.28548  -1.92476   -0.40194   -0.319843 
O -7.67759     1.97839     -4.30139   1.60573    0.596068   0.146894 
O -6.21165     3.44386     -4.92859   0.13608   -0.302869   0.214276 
C -4.64823     0.968518    -4.01446  -0.178507   0.85778   -0.183793 
C -3.63694     0.427798    -3.27878   0.224345  -0.48956   -0.161236 
C -0.519974   -0.138982     1.34853   0.311418  -0.646613   0.394224 
C  0.258133   -0.724826     2.3338    0.0618568 -0.419202  -0.303944 
H  3.16082    -3.37332      2.48417  -0.061484  -0.343661  -0.281967 
H  1.42642    -3.44195      2.92934   0.457353   0.361771   0.143602 
H  2.722      -3.20523      4.15035   0.0205429 -0.462594   0.261854 
H  2.09041    -1.71807      5.01536   0.302833   0.119841   0.570265 
H  3.57352    -0.734095     4.69257  -1.09453   -0.176367  -0.731777 
H  1.83596    -0.128718     4.51096   0.699161   0.217226  -0.488652 
H  3.19572    -0.635854     0.611474  0.157612  -0.46862    0.286126 
H  1.83951     0.280273    -1.08194  -0.262705  -0.181922   0.240432 
H -1.06995     1.46725     -0.92107  -0.916036   1.77097   -1.26388  
H -2.88088    -0.994831    -0.787014  0.243806   0.347349  -0.571293 
H -4.32594     1.90749     -0.328424 -0.211195  -0.366267  -0.555907 
H -6.22594     2.74331     -1.5938   -0.447614   0.447852   0.0201812
H -4.65537     0.818216    -5.05901  -0.23261   -0.201574  -0.90681  
H -2.92822    -0.22588     -3.75659   0.0965227 -0.134738   0.026792 
H -1.60047    -0.153901     1.52736   0.431769   0.317493  -0.128524 
H -0.18565    -1.24639      3.19326   0.131256   0.743476  -0.219476 
36
Energy=-233.515272417 Properties=species:S:1:pos:R:3:forces:R:3
C -0.376768   -1.80854    5.1887   -0.279888   -0.706576   -1.05517   
N  0.8608     -1.97234    4.4886   -0.390135    1.0666     -1.14253   
C  1.98374    -2.2446     5.30422   0.393664   -0.825384    0.44366   
C  0.998408   -1.34527    3.26477   0.774327   -0.874515   -0.431548  
C  0.00455808 -0.575875   2.64594   0.786653   -0.0580907  -1.48816   
C  0.156566   -0.174658   1.30708  -0.0710475   0.106511    0.834801  
C  1.29526    -0.510699   0.533574 -1.66631     0.827839    0.322744  
C  1.53235    -0.0603972 -0.810569 -0.577595    0.383965    0.674115  
C  0.718587    0.72459   -1.54202   0.207698   -0.0936891  -0.224757  
C  1.03492     1.24342   -2.84923   1.31557    -0.601118   -0.595987  
C  1.99311     0.613989  -3.73022  -1.54849     1.5877     -0.128078  
C  2.24003     1.16486   -4.97786   0.382159   -0.0606466   0.38708   
C  1.72913     2.41965   -5.35885  -0.0892523  -0.991774    0.497961  
N  2.10014     2.97546   -6.62579  -0.606841    0.566478   -0.00542121
O  2.77653     2.29261   -7.38409  -0.320227    0.511579    0.423067  
O  1.67928     4.11083   -6.87334   0.524036   -1.01363     0.0701802 
C  0.781883    2.98736   -4.49765   0.276287    1.05156    -0.912165  
C  0.462768    2.43863   -3.28937  -0.982602   -0.285519    0.307331  
C  2.27427    -1.23703    1.17897  -0.304367    0.0131381   0.508433  
C  2.15201    -1.63266    2.47793  -0.241472    0.245948    0.523706  
H -0.694602   -2.77772    5.53177  -0.00444511 -0.422188    0.763393  
H -1.10162    -1.56211    4.43605  -0.604016    0.288009    0.00782356
H -0.347825   -1.06731    5.95287  -0.0222616   0.499724    0.712674  
H  2.37236    -3.27317    5.15342  -0.0253994   0.503194   -0.0133132 
H  2.759      -1.50897    5.20744   0.648178    0.237589   -0.393755  
H  1.64453    -2.15305    6.31915  -0.0394068  -0.258172    0.721937  
H -0.879563   -0.295709   3.1719   -0.273446    0.308953    0.00939545
H -0.621683    0.499952   0.936547  0.369365   -0.424606   -0.105324  
H  2.53569    -0.269174  -1.07249   0.653433   -0.226345   -0.898104  
H -0.219589    1.04233   -1.11269  -0.0843755  -0.00624531 -0.0942771 
H  2.40866    -0.329729  -3.5096    0.281513   -0.658704    0.38021   
H  2.89772     0.626028  -5.64953  -0.0165669   0.194135   -0.0284683 
H  0.319844    3.92475   -4.79766   0.0725065  -0.138794   -0.010477  
H -0.372139    2.87345   -2.7171    0.667577   -0.116529   -0.172814  
H  3.14831    -1.49097    0.648978  0.879825   -0.270212   -0.470722  
H  3.02409    -2.12705    2.8551   -0.0846477  -0.360181    0.582559  
36
Energy=-233.022269605 Properties=species:S:1:pos:R:3:forces:R:3
C  2.04327    4.00044   -4.15518  -0.460793  -0.22143     1.62608  
N  1.56624    2.64962   -4.18666   0.429207  -0.615393    0.588827 
C  0.762937   2.31783   -5.30247   0.245246  -0.443283   -0.927291 
C  1.46626    1.94754   -3.00049   0.368401  -1.00852    -0.458649 
C  1.76698    2.47011   -1.73592   0.183598  -1.30893     0.390109 
C  1.85538    1.61473   -0.623644 -0.546798   0.513523   -0.46904  
C  1.64365    0.216726  -0.716439 -0.226218   2.66951     1.07804  
C  1.54387   -0.620071   0.455447 -0.429362  -0.0620249   0.368145 
C  1.09024   -0.353322   1.695    -0.0445949  0.719711   -1.15458  
C  0.913034  -1.26613    2.80269   1.60334   -1.20514     1.20604  
C  1.82903   -1.26887    3.92135  -2.1951    -0.777168   -0.683501 
C  1.68692   -2.21994    4.91949   0.347942  -0.108057   -0.174471 
C  0.795532  -3.30278    4.80315   0.274502   1.21657    -0.327122 
N  0.765823  -4.30539    5.82571  -0.749817  -0.427281    0.0440749
O  1.61485   -4.26014    6.70658  -0.598939  -0.136867   -0.624117 
O -0.146413  -5.13642    5.75747   1.05179    0.712057    0.18095  
C -0.0970348 -3.25398    3.7251   -0.209133  -1.32453     0.775101 
C -0.0309146 -2.29399    2.75716  -0.560619   0.83799    -0.481231 
C  1.31299   -0.265168  -1.96583   0.245915   0.357713    0.0795607
C  1.21586    0.545215  -3.05789  -0.1438     0.690897   -0.130739 
H  2.97764    4.03575   -3.62251   0.805251   0.00459191 -0.237726 
H  1.35662    4.47937   -3.48306  -0.569035   1.32644     0.205596 
H  2.06477    4.49283   -5.09927   0.182905   0.042521   -0.530909 
H  1.18148    1.4647    -5.87582  -0.345774   0.259517    0.258462 
H -0.267843   2.15903   -5.04988  -0.622858  -0.536967    0.265623 
H  0.759268   3.18561   -5.9353    0.0270827  0.236333   -0.668472 
H  1.94378    3.51285   -1.60094   0.0848889  0.348107    0.120593 
H  2.00105    2.11999    0.33634   0.125053  -0.517163   -0.269816 
H  1.76909   -1.59458    0.111239  0.293596  -1.32473     0.567709 
H  0.703633   0.632492   1.90516   0.304201   0.421183    0.0115534
H  2.51706   -0.484297   4.07308   0.566451   0.61212    -0.155744 
H  2.33234   -2.14605    5.78668  -0.0538784 -0.18645    -0.0480213
H -0.841734  -4.04223    3.64603   0.102355   0.0990407   0.059488 
H -0.833843  -2.24856    2.00425   0.680896  -0.156366    0.222778 
H  1.12561   -1.29558   -2.07755  -0.236984  -1.02845    -0.141342 
H  0.883307   0.0335316 -3.93812   0.0710837  0.320923   -0.565956 
36
Energy=-232.980141329 Properties=species:S:1:pos:R:3:forces:R:3
C  5.7612    -2.45905    2.26378    1.0777    -1.15364   -1.10017   
N  4.84216   -3.00114    1.30402   -1.33813    1.60496    1.28425   
C  5.22392   -4.18635    0.631478   0.595408  -0.185605  -0.598082  
C  3.9315    -2.09835    0.788677  -1.08668   -1.11202   -0.295953  
C  3.89542   -0.733571   1.10289   -1.2918    -0.095753  -0.55772   
C  2.7966     0.0504503  0.709774   0.141133  -0.0559501 -0.120229  
C  1.69903   -0.480223  -0.0124322  0.874502   0.108695   0.896616  
C  0.498725   0.152107  -0.516635   1.11057    1.84554    1.05147   
C -0.206667   1.06275    0.180924   0.719102  -0.1305    -1.15812   
C -1.19816    1.90284   -0.449454  -0.319132   0.903266  -0.787185  
C -1.12626    2.46206   -1.78083   -1.4419    -0.619533   1.73888   
C -2.16659    3.24898   -2.24933    0.355176   0.22663    0.0625764 
C -3.21621    3.67937   -1.41643    0.549233  -0.94212   -0.00785681
N -4.22832    4.55652   -1.92504    0.253714   0.262625  -0.553068  
O -5.05597    5.02145   -1.15196    0.487383  -0.394423  -0.50697   
O -4.15685    4.81408   -3.13169   -0.362375  -0.100108   1.1496    
C -3.27309    3.09627   -0.144423  -1.00623    1.05899    0.0772163 
C -2.30066    2.2631     0.327913  -0.146016  -0.644573   0.340216  
C  1.77815   -1.8177    -0.340207   0.917184  -0.180902   0.200434  
C  2.83571   -2.59679    0.0249392  0.680486   0.0675542  0.0211257 
H  6.4815    -1.901      1.69126    0.612564   1.04684    0.121286  
H  6.31363   -3.32251    2.58292    0.34953   -0.362612   0.893333  
H  5.36416   -1.92653    3.09624   -0.534768   0.303737   0.255741  
H  6.04286   -4.7461     1.12922   -0.735152   0.407053  -0.104602  
H  4.38484   -4.81922    0.414767  -0.435323  -0.546685   0.346625  
H  5.57174   -3.8543    -0.328882   0.68949   -0.229307  -0.991007  
H  4.68734   -0.275387   1.65036    0.234821   0.220284   0.117517  
H  2.8969     1.12094    0.914852  -0.42299   -0.38334   -0.063456  
H  0.445439   0.0501007 -1.56813   -0.811227  -0.280297  -0.76015   
H  0.0452101  1.23161    1.21702   -0.355604  -0.109851   0.0754432 
H -0.3709     2.17683   -2.45909    0.748789  -0.204734  -0.323305  
H -2.12588    3.58385   -3.27902   -0.0864268  0.117642   0.138303  
H -4.11023    3.35877    0.497802   0.0550579 -0.0349873 -0.138625  
H -2.46691    1.75045    1.28873    0.273151   0.491068  -0.449831  
H  0.994482  -2.2499    -0.895548  -0.73156   -0.451689  -0.524113  
H  2.78293   -3.59355   -0.363531   0.380331  -0.446249   0.269802  
36
Energy=-231.837594051 Properties=species:S:1:pos:R:3:forces:R:3
C -0.478736    -1.42301    5.36271   0.346726   -1.39504    0.979167 
N  0.48796     -1.9183     4.4271   -0.719479    1.97702   -0.652022 
C  1.47188     -2.78797    4.95668   1.02164    -0.0984125 -0.812718 
C  0.708921    -1.10233    3.33381   0.617848   -1.05929   -0.996987 
C  0.0702238    0.124577   3.11149   0.518209   -0.282946  -1.67653  
C  0.189827     0.764842   1.86555   0.601359    0.414199  -0.150771 
C  0.948109     0.223178   0.798085  1.2742     -0.76865   -0.079218 
C  1.52891      0.688938  -0.498219 -3.26237     1.04661    0.746985 
C  1.65381      0.0841988 -1.69494  -1.01838     0.513016   1.77352  
C  1.66961      0.843538  -2.92623  -0.296669    0.623986  -1.55601  
C  0.618417     1.68435   -3.45395   2.38221    -0.711346   0.238618 
C  0.799667     2.32389   -4.67016  -0.0573167  -0.220908  -0.236925 
C  1.89692      2.048     -5.50717  -0.346881    0.0388643  1.65117  
N  1.9792       2.68315   -6.78845   0.44862    -0.221149  -1.17123  
O  2.0368       3.90503   -6.83861  -0.243242   -1.04921    0.110536 
O  2.01104      1.92767   -7.76605   0.00791855  0.961885   1.09617  
C  2.91023      1.25482   -4.95462   0.225284    0.260043  -1.75483  
C  2.79637      0.661799  -3.73059   0.344462    0.0588083  0.675943 
C  1.59602     -0.966703   1.05681  -0.531507   -0.748859   1.45086  
C  1.49966     -1.60335    2.25853  -0.0698663   0.0486394  0.667734 
H  0.000534863 -1.49234    6.32371   0.0554745   0.706391   0.836034 
H -1.23584     -2.18284    5.408    -1.0506     -0.270838  -0.0137237
H -0.903423    -0.467811   5.15912  -0.0876824   0.230156   0.123741 
H  2.39125     -2.25564    5.27779  -0.348399   -0.214951   0.128527 
H  1.11421     -3.45638    5.71617  -0.395871    0.136323   0.542002 
H  1.7175      -3.4233     4.12629   0.644782   -0.582297  -0.350979 
H -0.520752     0.58138    3.87233  -0.144063    0.413509  -0.076455 
H -0.262908     1.76       1.81302   0.109169   -0.377511  -0.327121 
H  1.37397      1.72868   -0.380682  0.59162     1.49934   -1.09411  
H  1.61604     -0.993841  -1.73807   0.177678   -0.0501235 -0.270509 
H -0.227362     1.93768   -2.87737  -0.647129   -0.0621274  0.557253 
H  0.0322019    3.0139    -5.00019   0.0780297  -0.0895971 -0.0995383
H  3.80096      1.07904   -5.55285  -0.0953548   0.0630965  0.0747125
H  3.67573      0.148782  -3.3097   -0.640235    0.0726118 -0.335862 
H  2.18882     -1.39536    0.299057  0.585845   -0.450541  -0.50529  
H  2.11496     -2.47742    2.32654  -0.0760348  -0.410712   0.507859 
36
Energy=-232.8676291 Properties=species:S:1:pos:R:3:forces:R:3
C  1.63795    5.44619  -1.91018    0.610675  -1.2386     0.454834 
N  0.489465   4.61425  -1.71103    0.093734  -0.857301   0.274887 
C -0.740318   5.3104   -1.65118   -0.554607   0.473869  -0.39525  
C  0.652756   3.3775   -1.11629   -0.840545  -0.499177  -0.675467 
C  1.87642    2.86198  -0.669605  -0.721946  -1.40705   -0.0167975
C  1.97557    1.51122  -0.292442  -0.10231    0.474407   0.159305 
C  0.87209    0.623315 -0.335006   1.45597    0.832038  -0.14717  
C  0.855972  -0.76016   0.0608539  1.69519   -0.0663573  0.791892 
C  1.95633   -1.51994   0.22021   -0.165658   0.994093  -0.0896257
C  2.0575    -2.83582   0.809507  -1.01747   -2.25867   -0.671413 
C  2.03962   -4.02309  -0.0154348  0.477472   0.865292   2.28009  
C  2.05538   -5.27274   0.583855  -0.229087  -0.122408   0.0335427
C  1.90604   -5.44094   1.97312    0.641705   1.08774   -1.05869  
N  1.84637   -6.76476   2.51699   -0.502561  -0.547846   0.971506 
O  2.76711   -7.53819   2.28708   -0.843733   0.651353  -0.001509 
O  0.857653  -7.02092   3.2129     1.20271    0.218211  -0.746312 
C  1.95711   -4.27347   2.74489   -0.4445    -1.43922    0.86385  
C  2.00932   -3.02676   2.19183    0.644868   1.03558   -0.243995 
C -0.328241   1.16648  -0.74332    0.313877   0.639007   0.0380929
C -0.4503     2.47433  -1.10852    0.299436   0.597088   0.175723 
H  2.17258    5.11061  -2.78172    0.116058   0.248728  -0.834212 
H  2.29041    5.17821  -1.1008     0.730657   0.691527   0.638249 
H  1.4287     6.49042  -1.90661   -0.188883   0.538464  -0.17643  
H -1.1817     5.48965  -2.65357    0.0957055 -0.22364    0.42559  
H -1.44233    4.84634  -0.985322  -0.47256   -0.441221   0.0179793
H -0.52121    6.25998  -1.19972   -0.176779   0.909744   0.139715 
H  2.74598    3.47703  -0.620827   0.385235   0.0145486  0.0868473
H  2.9421     1.22032   0.130957  -0.438851  -0.191957  -0.279919 
H -0.0959968 -1.02091   0.441176  -0.703156  -0.891155  -0.0159391
H  2.91877   -1.09756  -0.026279   0.107494   0.126385  -0.360803 
H  2.15501   -3.96947  -1.06223   -0.084336   0.268395  -0.794155 
H  2.1276    -6.14268  -0.0580447 -0.0844286 -0.0266611  0.142965 
H  1.91119   -4.3769    3.82626    0.0292047  0.0122568 -0.14261  
H  2.16422   -2.16163   2.85605   -0.388873  -0.438802  -0.423223 
H -1.18057    0.548274 -0.769774  -0.854338  -0.557315  -0.0444468
H -1.45783    2.76029  -1.33286   -0.0853697  0.52866   -0.377104 
36
Energy=-232.454677178 Properties=species:S:1:pos:R:3:forces:R:3
C  6.08044  -2.57052   1.4596    -0.0228055  -1.23356    0.800254 
N  4.86424  -3.09538   0.913864   0.138636    1.80003    0.199296 
C  4.93334  -4.41922   0.417869   0.0746282  -0.412976  -0.973906 
C  3.96894  -2.15218   0.446182  -1.26969    -0.831318   0.09848  
C  4.17393  -0.76697   0.488845  -1.5328     -0.104787  -0.236979 
C  3.11355   0.110677  0.202557  -0.258461    0.0570497 -0.435093 
C  1.81697  -0.344886 -0.142682   0.85361    -0.57273    0.64211  
C  0.555016  0.280871 -0.546226   1.10834     2.34273    1.09049  
C -0.282899  0.917371  0.294134   0.546042    0.768393   0.289291 
C -1.20387   1.98265  -0.0604321 -1.61116    -0.538887   0.507726 
C -1.99258   2.74227   0.883699   0.728719   -0.188257  -2.1692   
C -2.95176   3.62759   0.417654  -0.0494716  -0.22544    0.168461 
C -3.31978   3.68973  -0.939311   0.899999   -0.114219   0.912604 
N -4.3837    4.56145  -1.3392    -0.14374    -0.0489538 -0.881785 
O -4.69545   5.48096  -0.593471   0.111408   -0.694986  -0.472901 
O -4.89819   4.33029  -2.43889    0.414769    0.349528   1.11701  
C -2.51736   2.96569  -1.8299    -1.10034     0.49595   -0.838184 
C -1.51894   2.13406  -1.41225    0.78467     0.281126  -0.399935 
C  1.65329  -1.71266  -0.2131     1.00693    -0.306447   0.212792 
C  2.66769  -2.58334   0.0545811  0.85983    -0.164309  -0.0413866
H  6.79867  -3.3682    1.38299    0.837211    0.103155  -0.285538 
H  5.91289  -2.48861   2.51687    0.0663773   0.655547   0.899992 
H  6.41528  -1.64623   1.04998    0.399626    0.313795  -0.371118 
H  5.89676  -4.93148   0.620725  -0.756332    0.402883   0.105416 
H  4.09471  -5.01533   0.722621  -0.296152   -0.465561   0.627478 
H  4.82098  -4.31144  -0.644808   0.161789   -0.530103  -1.11585  
H  5.1249   -0.360719  0.7485     0.115959    0.33932    0.0422126
H  3.38787   1.16975   0.168137  -0.469628   -0.302321   0.125361 
H  0.627238  0.49971  -1.57859   -0.619566    0.0879911 -0.989775 
H -0.160903  0.772655  1.35698    0.0710244  -0.17019    0.138977 
H -1.76644   2.74723   1.91365    0.217676   -0.270142   0.792485 
H -3.4678    4.24514   1.14318   -0.105222   -0.0523155 -0.160891 
H -2.73608   3.0469   -2.89185   -0.00387661  0.0391761  0.144061 
H -0.854387  1.68709  -2.16869   -0.692912    0.10445    0.460837 
H  0.711421 -2.09622  -0.487159  -0.875257   -0.431406  -0.265948 
H  2.40275  -3.60783  -0.111109   0.410172   -0.482224   0.263161 
36
Energy=-233.082610741 Properties=species:S:1:pos:R:3:forces:R:3
C  2.28951    4.03185   -3.99654   -0.718086   -1.03816   -0.307348  
N  1.20342    3.91425   -3.07181    0.344859   -1.25789    0.467852  
C  0.53454    5.12717   -2.7848    -0.190567    0.694088  -0.219628  
C  1.2269     2.86073   -2.17769   -1.29814    -0.0614804  0.173163  
C  2.2283     1.88254   -2.12289   -0.969298   -0.906907   0.902998  
C  2.04485    0.730576  -1.33806    0.269488    0.770824  -0.119778  
C  0.872664   0.505243  -0.574478   2.0806     -0.187277  -0.931337  
C  0.714035  -0.60779    0.322204   0.930206    0.147212   0.0430709 
C  1.65697   -1.47776    0.73143   -0.665631    1.71589    0.104175  
C  1.40403   -2.43095    1.79279    0.565641   -0.92002    1.66267   
C  1.5106    -2.22045    3.21926   -0.817764   -1.26615   -1.93254   
C  1.28111   -3.2776     4.08574    0.483663   -0.0530068  0.0189685 
C  1.12333   -4.60013    3.63113   -0.0880388   1.26017   -0.31693   
N  0.98817   -5.66418    4.58049   -0.560453   -0.669103  -0.172981  
O  1.41951   -5.4876     5.71256   -0.301895   -0.164384  -0.823202  
O  0.409336  -6.6838     4.18961    0.744916    0.954129   0.516295  
C  0.994143  -4.76522    2.24647   -0.0395617  -1.45525    0.694385  
C  1.14745   -3.73492    1.3645    -0.61968     0.343468  -0.527684  
C -0.0804592  1.50134   -0.617887   0.360365    0.0646318 -0.337291  
C  0.0772296  2.62953   -1.36693    0.584622    0.268334  -0.198614  
H  1.87546    4.19568   -4.9762    -0.0913851   0.71473   -0.533915  
H  2.71283    3.04781   -4.06783    0.577803   -0.223975  -0.194367  
H  3.02497    4.74785   -3.71256    0.563237    0.688705   0.109927  
H -0.0704163  5.50425   -3.63543    0.198179   -0.367165   0.408391  
H -0.0425061  5.06922   -1.88192   -0.534424   -0.11391    0.122269  
H  1.30646    5.84267   -2.57101    0.429575    1.00977    0.00264467
H  3.13118    1.98975   -2.67976    0.397143   -0.110926   0.0168901 
H  2.91434    0.0681552 -1.28088   -0.581128    0.0262625 -0.0322412 
H -0.24494   -0.533478   0.762344  -0.820457   -0.693177   0.603242  
H  2.66527   -1.36113    0.363759   0.0217377  -0.332255  -0.0678682 
H  1.62152   -1.25464    3.62774    0.225156    0.82009    0.0993883 
H  1.28385   -3.07179    5.14954    0.0492634  -0.170816  -0.0530812 
H  0.804701  -5.76743    1.86981    0.00863167  0.105206   0.101478  
H  0.918197  -3.91245    0.3017     0.447995    0.0947574  0.582362  
H -0.959082   1.38625   -0.0485765 -0.884922   -0.0624773  0.563537  
H -0.716732   3.33731   -1.24089   -0.101648    0.376073  -0.424905  
36
Energy=-232.732767466 Properties=species:S:1:pos:R:3:forces:R:3
C  1.43952   -0.226     -5.69569  -0.456694  -1.82065   -0.350229 
N  2.10548   -1.03654   -4.71602  -0.620374   1.12278    1.46449  
C  2.74405   -2.22379   -5.14383   0.763505  -0.0347949 -0.44128  
C  1.68374   -0.878818  -3.40943   1.21572   -0.10512    0.767264 
C  0.629822  -0.0488632 -3.00558   0.702535  -0.222812   1.35938  
C  0.428796   0.2197    -1.64026  -0.0783585 -0.218148   0.171252 
C  1.25363   -0.325208  -0.625083 -0.035961   0.443201  -1.19337  
C  1.24526   -0.230019   0.82642  -1.94575    2.0223    -0.0217458
C  1.29294    0.938371   1.49428  -0.598463   0.223129  -0.421378 
C  0.87709    1.20928    2.85596   1.62117   -0.174622   1.43579  
C  1.64137    2.06025    3.74037  -2.15932   -0.991833  -0.172415 
C  1.26949    2.17383    5.07072   0.343811  -0.11003   -0.0227336
C  0.281838   1.35324    5.64676   0.0526362  0.429164  -1.04813  
N -0.0143025  1.45339    7.04487   0.545706   0.274529   0.338998 
O -0.8244     0.679642   7.5387    0.472915   0.574268  -0.37128  
O  0.621982   2.31131    7.66661  -0.820206  -0.874707  -0.342496 
C -0.459123   0.563613   4.75867  -0.444902  -0.359517   1.30738  
C -0.16487    0.477227   3.42869  -0.520512   0.0630889 -0.839687 
C  2.26023   -1.16786   -1.04846  -0.299765  -0.123782  -0.977128 
C  2.47123   -1.44769   -2.366    -0.367125  -0.137293  -0.679531 
H  0.387803  -0.277352  -5.4737   -0.668518   0.62708   -0.0752125
H  1.53493   -0.822885  -6.58295   0.0756003  0.333885  -1.12408  
H  1.79982    0.763225  -5.85641   0.340006   0.628764   0.259533 
H  3.84943   -2.12545   -5.15773  -0.416796  -0.165481   0.133561 
H  2.42917   -3.0887    -4.59218   0.0839293 -0.387463   0.651975 
H  2.40423   -2.40032   -6.14727   0.176795  -0.324602  -0.750301 
H -0.022387   0.397457  -3.72127  -0.267798   0.221668  -0.0474966
H -0.471108   0.799411  -1.41184   0.51597   -0.0770401  0.239087 
H  0.846648  -1.12137    1.23321   0.223211  -0.738358   0.949471 
H  1.53385    1.83838    0.948929  0.387902   0.0263945 -0.211794 
H  2.39021    2.70599    3.37401   0.660121   0.296214  -0.44623  
H  1.80688    2.88281    5.68927  -0.0711694 -0.16982    0.0933781
H -1.27323   -0.0311846  5.16563   0.0919452  0.120738  -0.0147287
H -0.858068  -0.0698184  2.77002   0.604203   0.107284   0.385525 
H  2.88478   -1.61295   -0.326538  0.619752  -0.445301   0.653969 
H  3.24401   -2.17143   -2.52791   0.274291  -0.0331119 -0.659812 
36
Energy=-232.979299544 Properties=species:S:1:pos:R:3:forces:R:3
C  4.04325   2.08214   -4.648     -1.06512      0.556396   1.0811    
N  4.34357   1.07428   -3.67633   -0.584207     0.474867  -0.336334  
C  5.25519   0.107867  -4.16544   -0.129595    -1.28072    0.144619  
C  3.43472   0.829808  -2.66434    0.935739    -0.360437   0.651863  
C  2.21352   1.49867   -2.50952    0.0353958   -0.401666   1.54917   
C  1.47028   1.34219   -1.32642    0.0831139   -0.344576  -0.950113  
C  1.89985   0.516335  -0.258103  -2.03605      0.786303  -1.98329   
C  1.02103   0.17688    0.841395   0.467285     0.0471638 -0.143669  
C -0.281095 -0.16151    0.899795   0.603521     0.3432    -0.0552121 
C -0.971541 -0.510738   2.1162     0.829174    -0.0899401  1.2864    
C -0.431597 -0.266916   3.43509   -1.96367     -0.544731  -1.00719   
C -1.1706   -0.620868   4.55295    0.416814    -0.441079  -0.00853943
C -2.3546   -1.37617    4.46179    0.43579      0.939997  -0.684874  
N -3.0389   -1.77706    5.65483    0.255673    -0.537192   0.463119  
O -4.26027  -1.70427    5.69691    0.842434    -0.0883294 -0.110374  
O -2.31931  -2.20985    6.56166   -0.833356     0.58175   -0.743075  
C -2.86576  -1.56871    3.17226   -0.877876    -0.674114   0.895645  
C -2.1982   -1.17436    2.04899   -0.274907     0.61355   -0.777186  
C  3.08685  -0.158745  -0.452591  -0.0271769    0.390449  -0.14324   
C  3.82218  -0.0274391 -1.59312   -0.115133     0.21367   -0.628871  
H  4.42055   3.0288    -4.30232    0.672842     0.590655  -0.200833  
H  2.97829   2.2006    -4.58144   -0.626135     0.254045  -0.888953  
H  4.34189   1.83356   -5.63958    0.293774    -0.0647916 -0.506748  
H  5.31601   0.0590923 -5.27254   -0.000582571  0.212307   0.711441  
H  6.22713   0.185804  -3.71734    0.795273     0.387998  -0.0298106 
H  4.86074  -0.823308  -3.80372    0.0256542   -1.09176   -0.158793  
H  1.83841   2.14013   -3.27412   -0.321849     0.263091  -0.0590972 
H  0.488232  1.82554   -1.33133    0.422504    -0.180531   0.381701  
H  1.68426   0.0972963  1.66156   -0.0662771   -0.235149   1.48208   
H -0.840176 -0.234239  -0.0208542 -0.136777     0.153557  -0.0216158 
H  0.447294  0.29855    3.57566    0.690759     0.362987  -0.0659803 
H -0.78     -0.34945    5.52651   -0.110673    -0.147783  -0.00505962
H -3.81418  -2.09132    3.07451    0.107279     0.0899576  0.0456391 
H -2.71037  -1.25258    1.07678    0.446976    -0.214753   0.512792  
H  3.43412  -0.800922   0.306586   0.34134     -0.699046   0.717428  
H  4.67997  -0.668221  -1.62143    0.468038     0.134653  -0.41414   
36
Energy=-233.035369788 Properties=species:S:1:pos:R:3:forces:R:3
C  6.65634   1.65409   -0.830026  -1.29764     0.602597   0.23472   
N  6.11278   0.466045  -0.244722  -0.162279    0.469537  -0.564878  
C  7.04452  -0.600223  -0.244562  -0.688529   -1.35276    0.0989637 
C  4.74276   0.284991  -0.258059   0.118021   -0.79204    0.98964   
C  3.82352   1.18883   -0.806448  -1.25654    -0.803238   0.897798  
C  2.44777   1.0262    -0.566651   0.603854   -0.0333274 -0.399754  
C  1.92897  -0.0357319  0.215016   0.099424    1.50675   -0.963431  
C  0.535114 -0.295977   0.451609  -0.0225993   0.787252  -0.826307  
C -0.482311  0.50641    0.0849229  0.2495     -0.1148     0.10897   
C -1.88532   0.196545   0.204507  -0.708067   -1.30456    1.27916   
C -2.42417  -0.474209   1.36648   -0.61144     1.14975   -1.97091   
C -3.78031  -0.753893   1.42729    0.0348476  -0.570278  -0.186117  
C -4.63412  -0.573909   0.323088   1.34858     0.442621   0.36312   
N -6.00781  -0.971327   0.406789  -1.02257     0.397819   0.14823   
O -6.25894  -2.16207    0.540456   0.243945    0.971523  -0.0622993 
O -6.84759  -0.0650433  0.377102   0.890506   -1.1183    -0.156152  
C -4.08915   0.104897  -0.773937  -1.44785    -0.432384  -0.23339   
C -2.77212   0.456558  -0.842185   0.647527    1.051     -0.0160828 
C  2.85312  -0.931233   0.711563   0.466808    0.296783  -0.320872  
C  4.19135  -0.797618   0.487876   0.243247    0.291318  -0.49843   
H  6.871     2.36188   -0.0483716  0.731088    0.322194   0.431044  
H  5.82873   2.10048   -1.3481     0.227233    0.56445   -0.829269  
H  7.47351   1.47723   -1.48971    0.594749   -0.135911  -0.295341  
H  7.26957  -0.991324  -1.25853    0.0768841   0.285324   0.323914  
H  7.9401   -0.398693   0.311179   0.51745     0.5547    -0.0224081 
H  6.54256  -1.36805    0.314006   0.131789   -0.927358   0.094246  
H  4.15076   2.01309   -1.39832   -0.2287      0.29733   -0.249207  
H  1.79961   1.72122   -1.1097     0.0838865  -0.314413   0.458858  
H  0.408058 -1.30097    0.756115  -0.676658   -0.631957   0.667213  
H -0.254874  1.44746   -0.392727   0.00833157  0.0983131 -0.00910733
H -1.84182  -0.633908   2.23096    0.631212   -0.117356   0.507896  
H -4.17024  -1.1794     2.34431   -0.0717578  -0.0440895 -0.135947  
H -4.74344   0.317693  -1.61584    0.0863322  -0.0184816  0.118583  
H -2.43822   1.0888    -1.68028   -0.0867844  -0.617681   0.348513  
H  2.51063  -1.74878    1.28047   -0.279838   -0.817319   0.557986  
H  4.77041  -1.60918    0.879374   0.526044    0.056982   0.111046  
36
Energy=-233.712388361 Properties=species:S:1:pos:R:3:forces:R:3
C  0.807007  -3.12358  -4.55447    -0.0509692   -0.554699   -1.20155    
N  0.0796277 -3.3404   -3.36819    -0.855965     0.0272529   0.72197    
C -1.1016    -4.17002  -3.48456    -0.213982    -0.00835565 -0.324577   
C  0.207634  -2.43113  -2.34891     0.548371     0.577392   -0.0734581  
C  0.875082  -1.20212  -2.57093    -0.522247     0.137536    1.67225    
C  1.11737   -0.338357 -1.51085    -0.0643041   -0.37149    -0.35635    
C  0.788773  -0.673215 -0.184578    0.0556644    0.761728   -0.0762057  
C  1.06659    0.185625  0.956412    0.721107     0.204848   -1.57418    
C  1.89696    1.2542    0.902347    0.110794    -0.665889   -0.0155045  
C  2.21195    2.09875   2.01153    -0.0690431    0.370021    0.34164    
C  1.41947    2.20597   3.17399     0.0452889   -0.00271792 -0.345582   
C  1.65472    3.15752   4.13293    -0.829224    -0.600538   -0.4687     
C  2.68066    4.04088   3.91842     0.160746     0.402915    0.963244   
N  2.89647    5.06566   4.85647     0.391894     1.74795     0.133265   
O  2.1651     5.15116   5.8351      0.477683    -0.15347    -0.346046   
O  3.77424    5.89682   4.57754    -0.727504    -0.717468    0.618021   
C  3.50947    3.96157   2.83657     0.303195    -1.2589     -1.17315    
C  3.30694    2.9574    1.89179    -0.1398       1.11768     0.91463    
C  0.0900824 -1.85239   0.00910531 -0.000821624 -0.929612   -0.0044368  
C -0.18511   -2.71063  -1.04029    -0.294434    -0.352307    0.272132   
H  1.26442   -4.06556  -4.85698    -0.304045    -0.254486   -0.432708   
H  1.62313   -2.48277  -4.38429     1.08295      0.704352    0.306759   
H  0.229561  -2.66132  -5.37789    -0.0699481   -0.410455    0.127829   
H -0.928021  -5.23198  -3.26321     0.233271     0.194351   -0.102666   
H -1.87239   -3.81862  -2.80783    -0.108344     0.0743289   0.171295   
H -1.5207    -4.09029  -4.50885     0.301353    -0.0802644   0.39617    
H  1.09879   -0.900427 -3.55531     0.248562     0.453996   -0.621139   
H  1.55837    0.625353 -1.71117     0.069234    -0.0322914  -0.0808984  
H  0.618349  -0.115175  1.86385    -0.392857    -0.104489    0.738125   
H  2.48287    1.47941   0.00697101 -0.412649    -0.17427     0.220867   
H  0.55512    1.59295   3.27985    -0.34375     -0.41844     0.000349995
H  0.967662   3.30371   4.94441     0.0510226   -0.082626    0.295958   
H  4.3098     4.65248   2.76158     0.516078     0.421791   -0.18653    
H  3.95779    2.943     1.05173     0.24227     -0.223909   -0.520186   
H -0.118842  -2.15662   1.02979    -0.252377    -0.0129408  -0.194159   
H -0.699845  -3.65337  -0.873902    0.092777     0.213481    0.203527   
36
Energy=-232.140370686 Properties=species:S:1:pos:R:3:forces:R:3
C  3.97621  -4.11482   2.74986    0.460361    0.340408   0.968982 
N  3.10502  -4.1056    1.64247   -0.706581   -0.379278  -0.887191 
C  3.00265  -5.3421    0.8948    -0.964911    0.0950499 -0.250523 
C  2.79996  -2.90139   1.06031    0.277102    0.814016   0.332602 
C  3.5431   -1.74224   1.391     -1.34562     0.559803  -1.37167  
C  3.15529  -0.501751  0.901759  -0.0663034  -0.0277922 -0.249491 
C  1.98656  -0.332628  0.137188  -0.121506   -0.383358  -0.638308 
C  1.44666   0.923992 -0.366083  -0.515501   -0.261012   0.196121 
C  0.142575  1.21547  -0.586764  -1.26974     0.930564   2.62158  
C -0.448933  2.64747  -0.536849   1.3025     -1.78744   -2.43111  
C -1.68436   3.22511  -0.175074   0.627983   -1.34232    0.119974 
C -2.1935    4.32333  -0.819295  -0.0396383  -0.484413   0.466195 
C -1.47442   4.84106  -1.86512   -0.257445    0.879887  -0.108793 
N -1.99543   5.92695  -2.59065   -1.0014      0.590048  -1.68225  
O -2.75975   6.70198  -2.02935    0.503003   -0.329526  -0.195235 
O -1.7305    5.9764   -3.80162   -0.054272    0.190477   1.30694  
C -0.253451  4.35471  -2.23433    1.22121    -0.779273   0.737078 
C  0.291226  3.27555  -1.541     -0.898247    1.97458   -0.787182 
C  1.30118  -1.48048  -0.221743  -0.535957   -1.03592    0.557528 
C  1.69076  -2.72743   0.233115  -0.322564   -0.245097  -0.26596  
H  4.32294  -3.09593   2.9222    -0.318852   -0.478047   0.814138 
H  4.84907  -4.6467    2.50312    1.47203    -1.02732   -0.309402 
H  3.59184  -4.58284   3.67634   -0.355559    0.33597   -0.439217 
H  3.89442  -5.62261   0.317793   0.0656816   0.350942   0.120411 
H  2.78644  -6.15744   1.57602   -0.00620683 -0.149684   0.237334 
H  2.14167  -5.27641   0.197968   0.61473    -0.0903972  0.312016 
H  4.44555  -1.83635   1.92652    0.688639    0.438314   0.257306 
H  3.7762    0.357216  1.10173    0.0149977   0.108842   0.138569 
H  2.21032   1.61384  -0.602242   0.518842    1.12934    0.412276 
H -0.638167  0.455896 -0.490817   0.336025    0.136519   0.281567 
H -2.29177   2.75077   0.559875  -0.228376   -0.356458   0.465098 
H -3.18835   4.67021  -0.614654  -0.0579491   0.234901   0.204293 
H  0.264232  4.83594  -3.02423    0.37389     0.183713  -0.603033 
H  1.2324    2.91041  -1.87324    0.355048   -0.212391  -0.0857242
H  0.365502 -1.36553  -0.759615   0.315463   -0.283314  -0.132916 
H  1.12438  -3.61958  -0.0212109 -0.080867    0.359668  -0.111994 
36
Energy=-233.557824634 Properties=species:S:1:pos:R:3:forces:R:3
C -0.286476   -1.15424     5.41119   -0.404691  -0.712644    1.1123   
N -0.998748   -0.781067    4.25494   -0.639802   0.0655505  -0.891643 
C -2.43914    -0.922407    4.30387   -0.197993  -0.367928    0.23074  
C -0.3284     -0.788234    3.058      0.826583  -0.110724   -0.0276686
C  0.962331   -1.36375     2.96837   -0.427268   0.558302   -1.46192  
C  1.69314    -1.25818     1.79222   -0.164659  -0.0108229  -0.0360629
C  1.22747    -0.522618    0.68713   -0.150353   0.0619696  -0.40439  
C  1.92484    -0.290983   -0.571673  -0.60775    0.162621    0.679481 
C  1.58564     0.59305    -1.54004   -0.0672323 -0.805855    0.674297 
C  2.32605     0.756184   -2.75234    0.15609    0.228731   -0.515026 
C  3.70093     0.487547   -2.92067   -0.40483    0.048269    0.246947 
C  4.37839     0.834213   -4.06139    0.137626  -0.109142    0.963708 
C  3.68215     1.48874    -5.04409    0.342607   0.70686    -0.667197 
N  4.37404     1.97853    -6.16797    0.984257  -0.944377   -1.57421  
O  3.884       2.84557    -6.88072    0.275904  -0.325186    0.669611 
O  5.41534     1.36451    -6.44684   -0.609368   0.943064    0.150675 
C  2.34262     1.73787    -4.95923   -1.20593   -0.51542     1.04297  
C  1.64189     1.33242    -3.82496    0.969084   0.560728   -1.00253  
C -0.0563317  -0.0117325   0.770639  -0.832743   0.710658    0.821602 
C -0.809293   -0.133064    1.92471   -0.48362    0.221841   -0.222058 
H -0.866402   -0.842077    6.2797    -0.167965  -0.392537    0.129754 
H  0.61381    -0.617475    5.49495    1.3418     0.848103   -0.138194 
H -0.00426861 -2.22316     5.46516   -0.474178   0.0831462   0.143831 
H -2.97302     0.00487697  4.55288    0.302     -0.0386631   0.0793997
H -2.81359    -1.26596     3.34609   -0.0482999 -0.0326503  -0.223944 
H -2.71788    -1.69696     5.04788    0.17063    0.414475   -0.269827 
H  1.32558    -1.95589     3.76051    0.473928  -0.366814    0.546904 
H  2.64109    -1.76724     1.7175     0.163278   0.0449651   0.0605529
H  2.7374     -0.953917   -0.69454    1.01948   -0.288649   -0.325359 
H  0.659726    1.17241    -1.48773    0.511086  -0.137247    0.0525519
H  4.26122     0.0838656  -2.10998    0.150878  -0.29191     0.451777 
H  5.44557     0.736052   -4.11985    0.149601  -0.195492   -0.148073 
H  1.86333     2.20843    -5.77922   -0.407485   0.377576   -0.44988  
H  0.605695    1.56539    -3.78556   -0.569538  -0.025406    0.219095 
H -0.409653    0.60888    -0.0466838 -0.289886  -0.355987    0.302056 
H -1.80152     0.30489     1.99591    0.178763  -0.00940469 -0.220261 
36
Energy=-232.482136187 Properties=species:S:1:pos:R:3:forces:R:3
C  5.25781    0.32275    3.72539   0.322341    1.00809   -0.217425  
N  4.56673   -0.863137   3.40643  -0.266218   -1.09759   -0.242252  
C  5.1789    -2.12006    3.7855   -0.607007   -0.332255   0.707965  
C  3.65357   -0.818919   2.38354  -0.374056    0.86845   -0.475885  
C  3.6108     0.298881   1.51525  -1.35493    -1.17713   -0.595625  
C  2.60653    0.40367    0.561839  0.142006   -0.133466   0.30918   
C  1.56317   -0.535508   0.46986   0.119524    0.368033   0.0208503 
C  0.464986  -0.432124  -0.478845  0.748337    1.84       0.395567  
C  0.0391079  0.739985  -1.00713   1.92314    -1.85332   -0.827467  
C -0.851675   0.688645  -2.18494  -1.39876     1.25566    0.542398  
C -0.720262   0.593118  -3.58652   0.817972    0.0261208  1.46083   
C -1.74732    0.906597  -4.4393    0.3818      0.276314  -0.022726  
C -2.92072    1.35332   -3.88935  -0.321962   -0.0162011  0.0735727 
N -3.98136    1.77981   -4.70969  -0.924422    0.881305  -2.59126   
O -4.92169    1.01886   -4.90115   0.556224    0.651939   0.501971  
O -3.83249    2.85567   -5.30923  -0.266411   -1.26931    0.959932  
C -3.12414    1.42565   -2.54138   0.492532   -0.730262   0.946894  
C -2.10011    1.05042   -1.6739   -1.17398     0.48973   -1.5347    
C  1.64812   -1.64846    1.28855  -0.0236797  -0.273223   0.74989   
C  2.65833   -1.7827     2.22397   0.00808938 -0.487455   0.198866  
H  5.46268    0.8496     2.79345   0.127649    0.580333   0.412382  
H  6.21007    0.0858444  4.10318   1.34247    -0.359661   0.730759  
H  4.79192    0.984543   4.48046  -0.310286   -0.318886  -0.501301  
H  5.23283   -2.87501    2.98924  -0.240622    0.393223  -0.00342769
H  6.18886   -1.95028    4.14148   0.172661    0.0639972 -0.00867452
H  4.61224   -2.54993    4.63714   0.215307   -0.0696487 -0.299274  
H  4.39735    0.999768   1.52811   0.262309    0.724616  -0.249716  
H  2.63407    1.22256   -0.139592 -0.0163916   0.109452   0.0193753 
H -0.0253871 -1.3417    -0.695751 -0.322889   -0.69204   -0.509222  
H  0.440758   1.69955   -0.670048 -0.194826   -0.415169  -0.373785  
H  0.227348   0.356927  -4.01119   0.550681   -0.257488  -0.0954953 
H -1.58942    0.94876   -5.50005  -0.0273676  -0.227642  -0.193826  
H -4.07417    1.73775   -2.18986  -0.578444    0.263091   0.395557  
H -2.28824    1.14326   -0.632018  0.110282   -0.0288261  0.55997   
H  0.822448  -2.35279    1.2747    0.279427   -0.128147  -0.0243991 
H  2.69588   -2.64083    2.89     -0.170496    0.0673566 -0.219496  
36
Energy=-232.575963014 Properties=species:S:1:pos:R:3:forces:R:3
C  0.965315   2.58969  -5.00465  -0.332317    0.996563     0.194288  
N  1.48323    1.31735  -4.69094   0.691486   -0.904263    -0.14932   
C  1.86805    0.473588 -5.8032   -0.195686   -0.0247435   -0.151534  
C  1.19197    0.782523 -3.46162  -0.422207    0.430182     0.82065   
C  0.189661   1.36745  -2.65017   0.73337    -1.65444      0.889218  
C -0.017281   0.907042 -1.35643   0.178668   -0.290775     0.00155076
C  0.794482  -0.085899 -0.778315  0.155108    0.318993    -1.01349   
C  0.701163  -0.56146   0.595     0.962952    1.18832      0.723723  
C  1.53176   -0.215762  1.60737  -2.13263     0.1739      -1.86116   
C  1.19038   -0.613946  2.95872   1.23182    -0.504156     1.18483   
C  0.0827222 -0.363223  3.796     0.58277     0.244385    -1.24899   
C  0.0910367 -0.675773  5.13114  -0.154434    0.365451    -0.235302  
C  1.23517   -1.22169   5.65249   0.0476368  -0.348293     0.285145  
N  1.32475   -1.4949    7.02923  -0.103361    0.698203     2.55276   
O  0.537865  -2.29482   7.52001   0.597943    0.422327    -0.432171  
O  2.1204    -0.814327  7.69469  -0.728575   -1.09354     -0.963413  
C  2.32274   -1.52825   4.88645   0.178468   -0.118652    -1.28554   
C  2.29194   -1.26514   3.51831  -0.227782    0.0201624    1.82801   
C  1.73379   -0.684216 -1.60042   0.657631    0.26144     -0.278407  
C  1.93314   -0.257306 -2.90102   0.272844   -0.203646    -0.349838  
H  0.162798   2.81206  -4.30138   0.510776    0.730332    -0.31801   
H  0.486352   2.55188  -5.93996  -0.661648    0.000259643 -1.61697   
H  1.69493    3.41908  -5.07484   0.0127255  -0.452477     0.409051  
H  2.8599     0.700448 -6.21752  -0.171419    0.211236     0.160858  
H  1.87445   -0.565911 -5.49501   0.00897943 -0.125614     0.0942258 
H  1.12092    0.556131 -6.61938   0.300478    0.0815015    0.241722  
H -0.463302   2.08394  -3.0629   -0.69111     0.45336      0.232742  
H -0.834341   1.31266  -0.780906  0.0149164   0.14539      0.104976  
H -0.0819159 -1.2546    0.740549 -0.898046   -0.400893     0.558614  
H  2.43306    0.377849  1.43131  -0.503744   -0.178169     0.170307  
H -0.758283   0.165148  3.41177  -0.42714     0.199119    -0.388453  
H -0.708892  -0.363799  5.77512  -0.253887   -0.170678     0.0624065 
H  3.15481   -1.99078   5.35255   0.667137   -0.24999      0.189483  
H  3.16634   -1.49573   2.95993   0.319282   -0.0639847   -0.479324  
H  2.40882   -1.4088   -1.1562   -0.158614   -0.0905776   -0.246403  
H  2.69957   -0.70605  -3.52759  -0.0623962  -0.0662341    0.313769  
36
Energy=-232.330611311 Properties=species:S:1:pos:R:3:forces:R:3
C -3.86059   -0.774026 -2.27899  -1.25089    -0.357825  -0.392606  
N -3.28298    0.447102 -1.88073   0.613361    1.27886   -0.420235  
C -3.95935    1.6521   -2.31506  -0.491953    0.255291   0.739067  
C -1.9434     0.475933 -1.58614   0.761157   -0.825736   0.0344708 
C -1.12325   -0.637361 -1.89137   1.0545      1.43256    0.678429  
C  0.20265   -0.661022 -1.47908  -0.0123109   0.261406   0.181697  
C  0.757201   0.361866 -0.688333 -0.998275   -0.307471  -0.295241  
C  2.10964    0.361654 -0.149207  1.11629    -1.21134    2.1081    
C  2.4794    -0.19771   1.02752  -1.25656    -0.876295   0.909484  
C  3.68323   -0.491375  1.87369   1.40619     1.88804   -2.31562   
C  4.38332    0.671526  2.25887  -0.00246814 -0.353543  -0.0475902 
C  5.71673    0.649071  2.57801  -0.536754    0.600738  -0.236253  
C  6.37626   -0.548841  2.48365   0.637173    0.463707   0.348449  
N  7.76035   -0.56199   2.73121   1.88999    -1.22513   -0.0538764 
O  8.45855    0.386745  2.39602  -0.662642   -0.414669   0.452322  
O  8.21139   -1.61564   3.20605  -0.282674    1.19738   -0.353918  
C  5.74577   -1.71551   2.15962  -1.50404    -0.296953   0.40392   
C  4.37801   -1.70279   1.89305   0.489738    0.353291  -0.0602052 
C -0.0401624  1.46662  -0.443683 -0.47697     0.111233   0.430743  
C -1.3544     1.51908  -0.872157 -0.338266    0.3832    -0.00496208
H -4.62706   -1.05137  -1.55535  -0.607364    0.0831436 -0.186755  
H -3.15802   -1.55438  -2.22335   0.642094   -0.963772   0.113442  
H -4.24611   -0.791205 -3.31641  -0.138798    0.240933   0.377588  
H -3.30171    2.50859  -2.51711   0.0463032  -0.462531   0.198128  
H -4.52878    1.45945  -3.2174   -0.0648808  -0.120809  -0.274623  
H -4.69223    1.94985  -1.53699   0.239247    0.066939  -0.262098  
H -1.49235   -1.40158  -2.51572   0.126186   -0.682059  -0.435638  
H  0.831632  -1.48176  -1.78585   0.0200179  -0.148773   0.0982984 
H  2.80459    0.878787 -0.752911  0.978569    0.220786  -0.549084  
H  1.74152   -0.598274  1.72808  -1.09528    -0.12818   -0.855438  
H  3.89495    1.61705   2.21906  -0.4044      0.391866  -0.00201055
H  6.25871    1.5602    2.74539   0.124294    0.125892   0.256058  
H  6.31311   -2.61081   2.15083   0.249857   -0.643194  -0.115757  
H  3.92791   -2.62641   1.62127  -0.46243    -0.371689  -0.276001  
H  0.348806   2.23754   0.213888 -0.100732    0.0931909 -0.265065  
H -1.98584    2.37335  -0.642189  0.292718   -0.0584873  0.0727804 
36
Energy=-231.915484777 Properties=species:S:1:pos:R:3:forces:R:3
C -3.92009  -1.36947  -2.26209   -0.520233   -1.33939   -0.937368  
N -3.01929  -0.300951 -2.43944    1.15102     0.588312  -0.141821  
C -3.18477   0.520256 -3.62127    0.0619255   0.794907   0.419358  
C -1.7981   -0.403432 -1.82276    0.333348   -0.607827   0.565331  
C -1.39213  -1.63187  -1.24712    1.5004      1.25532    0.300012  
C -0.215577 -1.70317  -0.512825   0.0607773   0.188222   0.00170815
C  0.568525 -0.565941 -0.246384   0.506713    0.332113  -0.552534  
C  1.79313  -0.503652  0.541907   0.841655    0.683783   0.201421  
C  2.6518    0.539771  0.632728   0.241548    2.34818   -0.0149362 
C  3.82708   1.11369   1.45415   -0.415024   -3.81779    0.0895426 
C  5.10683   0.92028   0.892337  -0.59655     0.116976   0.0682651 
C  6.22419   0.738574  1.66619   -0.0335865   0.152946  -0.562105  
C  6.06252   0.718591  3.0272     0.31387     0.218695   0.386907  
N  7.1622    0.464152  3.86625    1.95001    -1.56371    0.783587  
O  8.11379   1.23447   3.83444   -0.744736   -0.380482   0.0670189 
O  7.15778  -0.599528  4.50473   -0.205115    1.48378   -0.492909  
C  4.85912   0.943223  3.63135   -1.06525     0.852381  -0.58726   
C  3.73418   1.18693   2.84578    0.713959   -0.340472   0.180269  
C  0.187667  0.615258 -0.859448  -1.09187     0.721689  -0.248986  
C -0.966082  0.696911 -1.61823    0.106146    0.472458  -0.14771   
H -4.27573  -1.65774  -3.25127    0.0394639  -0.703573  -0.148662  
H -4.78683  -1.0531   -1.75779   -1.30523     0.703725   0.970203  
H -3.5406   -2.23778  -1.6901    -0.375108    0.632566  -0.69275   
H -2.66073   0.168319 -4.52038    0.117386   -0.183992   0.263073  
H -4.23808   0.595197 -3.86727   -0.199714   -0.0423371  0.0591988 
H -2.83933   1.55032  -3.39586   -0.131889   -0.541334  -0.215963  
H -1.93209  -2.51124  -1.45976    0.00504382 -0.79193    0.0767602 
H  0.1157   -2.66215  -0.146813  -0.0351057  -0.106027   0.126721  
H  1.99966  -1.4263    1.01191    0.383192   -0.687006   0.921823  
H  2.52339   1.44143   0.0275554 -0.907466   -0.355096  -0.620362  
H  5.20862   0.821691 -0.163134  -0.103166   -0.0461203 -0.570221  
H  7.16354   0.468359  1.22289    0.234322    0.181431  -0.0812702 
H  4.82039   0.95738   4.6905    -0.241687   -0.0383546  0.683257  
H  2.81126   1.33357   3.35197   -0.637908    0.010092   0.0358851 
H  0.744638  1.51492  -0.617789  -0.244612   -0.118983  -0.374601  
H -1.27907   1.63752  -2.06397    0.293465   -0.073142   0.189118  
36
Energy=-232.217721181 Properties=species:S:1:pos:R:3:forces:R:3
C  5.92999   0.0267387  3.23457   0.786137    -0.513657   -0.325113  
N  4.66817   0.645926   3.33429  -1.33785      0.740416    0.0434285 
C  4.32548   1.27637    4.59242   0.526592     0.76186    -0.0416893 
C  3.67917   0.245138   2.47211   0.228924    -0.627015   -0.741703  
C  3.8421   -0.929766   1.69861  -1.8409       0.733372   -0.537161  
C  2.90098  -1.26641    0.734498 -0.146844     0.0668236   0.106755  
C  1.80844  -0.432593   0.434124 -0.725388    -0.00458653  0.451747  
C  0.793806 -0.647481  -0.590038  0.083638     0.489195    0.424086  
C -0.127557  0.245345  -1.02391   1.57868      1.30338    -2.09871   
C -0.766678  0.147021  -2.41775  -1.05023     -0.854271    2.53927   
C -1.07473   1.01495   -3.48669   0.758631     0.0921818   1.30449   
C -2.15393   0.808588  -4.30711   0.519451     0.525601    0.404452  
C -2.962    -0.266345  -4.04177  -0.421007     0.179598   -0.888588  
N -4.11216  -0.445051  -4.83049  -1.82551     -0.90518    -0.0171064 
O -4.58637   0.501865  -5.44563   0.481841    -0.52231     0.148095  
O -4.64219  -1.56533   -4.77454   0.396608     1.09854    -0.384818  
C -2.69272  -1.16593   -3.05088   1.36257     -0.608349    0.663354  
C -1.5627   -0.988949  -2.25482  -1.6248      -0.32694    -1.63924   
C  1.63383   0.683683   1.23386   0.718129     1.04417     0.554859  
C  2.54645   1.018      2.21819  -0.332557     0.398081    0.143624  
H  5.80276  -0.916983   2.70423   0.805456     0.415279   -0.0761798 
H  6.25772  -0.257165   4.19251   0.608758    -0.322987    1.58223   
H  6.74933   0.634758   2.80545  -0.614477     0.00450081 -0.186416  
H  3.3084    1.68912    4.63812   0.429021    -0.240511   -0.301609  
H  4.42765   0.57223    5.41054  -4.05198e-05 -0.344156    0.284228  
H  5.04521   2.09722    4.79086  -0.355844    -0.223232   -0.106948  
H  4.62493  -1.59805    1.92365   0.296062    -0.757593   -0.27021   
H  3.00207  -2.20278    0.208817  0.0910606   -0.0595048  -0.129058  
H  0.805107 -1.64112   -0.946971  0.169774    -0.71801    -1.04582   
H -0.243811  1.22414   -0.550457  0.211826    -0.258884   -0.383986  
H -0.512088  1.90972   -3.61675   0.462984     0.433435   -0.00729658
H -2.44358   1.54485   -5.03233   0.0810757   -0.0201416  -0.303277  
H -3.339    -1.99799   -2.93463  -0.449296    -0.519484    0.230175  
H -1.39998  -1.69672   -1.47887   0.149875    -0.226943    0.38526   
H  0.83249   1.36999    0.979229  0.175627    -0.126329    0.489039  
H  2.42289   1.91748    2.81574  -0.19799     -0.106353   -0.270163  
36
Energy=-232.289637615 Properties=species:S:1:pos:R:3:forces:R:3
C -2.87618    3.59534   -1.9856    -0.961921    0.200342   -0.780812 
N -2.31445    3.4043    -0.70808   -0.330972    0.705865    1.49653  
C -2.4026     4.54048    0.185576   0.511621    0.185344    0.161806 
C -1.364      2.42988   -0.53701    0.262178   -0.57049    -0.654777 
C -0.784436   1.79532   -1.66247    0.494758   -0.519871    1.45905  
C  0.0810443  0.723051  -1.49001    0.010659    0.00404468  0.369405 
C  0.353347   0.179703  -0.22126    0.0913978   1.26103    -0.670372 
C  1.24761   -0.93777    0.0487789  2.73675    -0.335922   -0.362488 
C  2.59515   -0.849123   0.151672   0.861164    1.47836     0.186313 
C  3.84514   -1.64534    0.473202  -2.56297    -2.33086    -0.365883 
C  4.22325   -2.53265   -0.556623  -0.00777186  0.164825    0.277066 
C  4.91728   -3.68852   -0.306372  -0.378406    0.430505   -0.706188 
C  5.21622   -3.98464    0.998169   0.707235   -0.599658   -0.158202 
N  5.86788   -5.19769    1.28199    0.0140769  -1.61964     1.23262  
O  6.11963   -5.97554    0.37014    0.0591644   0.552023    0.491692 
O  6.06524   -5.45315    2.47986    0.125049    0.0911623  -1.29173  
C  4.91668   -3.1463     2.0331    -0.129036    1.73906    -0.106572 
C  4.26375   -1.9432     1.77192    0.107926   -0.689547   -0.126551 
C -0.177664   0.843123   0.871457  -0.6817     -0.00408053  0.314246 
C -1.01853    1.93084    0.718556  -0.17356     0.166488    0.337234 
H -3.44541    2.70734   -2.26035   -0.528729    0.0290842   0.0149406
H -2.11363    3.64731   -2.70772    1.09539     0.479678   -1.32587  
H -3.46973    4.52138   -2.10929    0.111352   -0.638567    0.517416 
H -3.40089    4.99523    0.244727   0.194456   -0.385924   -0.291631 
H -2.124      4.23624    1.18827   -0.0289483   0.0250831   0.138721 
H -1.67874    5.32438   -0.118891  -0.279567   -0.0863028   0.0303973
H -0.933174   2.20028   -2.6237    -0.0647825   0.00356661 -0.80615  
H  0.571205   0.30188   -2.35355   -0.0467625  -0.110626   -0.0899827
H  0.756943  -1.8726     0.0621206 -0.266417   -1.04562     0.426223 
H  3.12132    0.0948659 -0.0148631 -1.05327     0.86865    -0.0873283
H  3.88901   -2.35615   -1.55223   -0.223047    0.250707   -0.465097 
H  5.08496   -4.40978   -1.08328    0.253667   -0.0756132  -0.14267  
H  5.22002   -3.42197    3.0106     0.058411   -0.0746131   0.68392  
H  4.02657   -1.3287     2.60599   -0.327467    0.472385    0.304698 
H -0.028553   0.404543   1.853      0.111355    0.305897   -0.0217815
H -1.46276    2.42212    1.58036    0.238709   -0.326766    0.0118104
36
Energy=-232.970439243 Properties=species:S:1:pos:R:3:forces:R:3
C  1.37776  -1.47268  -5.41356  -0.105797   -0.380873   -1.25015   
N  2.32842  -0.748397 -4.66857   1.06246    -0.119045    0.257665  
C  3.61106  -0.561199 -5.31512   0.4749      0.526245    0.646489  
C  2.20736  -0.723528 -3.30225  -0.650906   -0.427629    0.672849  
C  1.28729  -1.58238  -2.65334   1.00138     0.919876    1.1591    
C  1.07175  -1.46879  -1.28616   0.2298      0.219094    0.048444  
C  1.6849   -0.465082 -0.514322 -0.185208   -0.285805   -0.989459  
C  1.44523  -0.22482   0.901817 -1.26913     1.04989     0.460988  
C  0.622695  0.723285  1.41057   0.645799    0.699528   -1.20164   
C  0.344887  1.08064   2.7746    0.325493   -0.997267    1.11824   
C  1.032     0.403454  3.80422  -0.342175    0.141869   -0.214725  
C  0.659636  0.50479   5.12006   0.292359   -0.532778   -0.39899   
C -0.437284  1.27145   5.41649  -0.132637   -0.475793    0.2317    
N -0.896204  1.28255   6.74658  -0.653407    1.38958     2.3634    
O -1.88732   0.648322  7.08624   0.986201    0.326336   -0.539662  
O -0.294667  2.07182   7.49109  -0.566962   -1.1508     -0.637369  
C -1.11657   1.98527   4.4717    0.408987    0.257288   -1.07353   
C -0.701635  1.9292    3.14254   0.0529683  -0.38497     0.689375  
C  2.62059   0.331453 -1.15161  -0.101093    0.606896   -0.410316  
C  2.8687    0.21213  -2.50725   0.329994    0.18767    -0.282496  
H  1.01146  -0.837404 -6.21998   0.250988   -0.13024    -0.548472  
H  0.522981 -1.67583  -4.83587  -1.09733    -0.118406    0.662364  
H  1.72737  -2.45424  -5.78701   0.14261     0.373782   -0.155844  
H  3.94385  -1.39289  -5.95106  -0.363993   -0.0696663   0.300054  
H  3.56996   0.326637 -5.93612   0.00220202  0.262516   -0.324228  
H  4.3906   -0.373917 -4.54804  -0.380593   -0.252865   -0.416258  
H  0.841446 -2.37111  -3.19111  -0.449908   -0.65978    -0.116449  
H  0.42526  -2.1804   -0.797273 -0.181156    0.0294873   0.0160009 
H  2.01221  -0.854383  1.53191   0.266299   -0.680368    0.780572  
H  0.152965  1.47647   0.771999  0.00821571 -0.658628   -0.488116  
H  1.80992  -0.280287  3.55633   0.42603    -0.171653   -0.183938  
H  1.11347  -0.114024  5.87041   0.239732    0.0635147   0.197257  
H -1.92786   2.59203   4.78345  -0.613448    0.388373   -0.00349131
H -1.27012   2.47957   2.43301  -0.153261    0.235144   -0.565816  
H  3.05897   1.14904  -0.588248  0.189931   -0.190252   -0.126585  
H  3.57643   0.867719 -3.00796  -0.0893402   0.00973795  0.323046  
36
Energy=-233.997801404 Properties=species:S:1:pos:R:3:forces:R:3
C  4.0336   -4.83113   -0.739776   -0.196662    -0.147494  -0.588396   
N  2.61794  -4.58556   -0.809077   -0.504917    -0.549071  -0.156872   
C  1.74064  -5.69543   -1.1524     -0.315504     0.465517   0.739764   
C  2.08223  -3.34861   -0.571074    0.0399634    0.271897   0.0202156  
C  2.76431  -2.17143   -0.941584    0.0354689   -0.197646  -0.106777   
C  2.27132  -0.929936  -0.638092    0.0638135   -0.118922  -0.19045    
C  1.04339  -0.766242   0.00503263 -0.147715     0.0750635 -0.23925    
C  0.4858    0.525873   0.290581    0.0853281    0.0477433  0.290694   
C  1.07508   1.70813    0.025567   -0.0114335   -0.0165021 -0.0735893  
C  0.554971  2.99927    0.363025   -0.236884     0.612793   0.0495992  
C -0.60287   3.20997    1.13206    -0.232637     0.216167   0.19894    
C -1.06069   4.48157    1.44941     0.780508    -0.768773  -0.476427   
C -0.320592  5.56727    0.997544   -0.133536     0.462471  -0.0267817  
N -0.774344  6.89047    1.29491    -0.483606    -0.168658   0.362679   
O -1.82024   6.98138    1.92581     0.328288     0.190222  -0.196605   
O -0.115065  7.83726    0.914865    0.000637419  0.0101376 -0.0082012  
C  0.837066  5.41457    0.243081   -0.18643     -0.617496  -0.0610407  
C  1.24384   4.14069   -0.0902907   0.389229     0.149552   0.17661    
C  0.325007 -1.92575    0.297357    0.371693    -0.303701   0.207774   
C  0.836542 -3.18538    0.0490157  -0.468278     0.0652593  0.26928    
H  4.2358   -5.61663   -0.00472082  0.0405312   -0.0138243 -0.111978   
H  4.4966   -3.91167   -0.423062    0.364358     0.13546    0.152385   
H  4.45667  -5.12858   -1.72615    -0.219566     0.0631871  0.478949   
H  1.64432  -6.46647   -0.361002    0.349676     0.304941  -0.253949   
H  0.737847 -5.28528   -1.30541     0.152283    -0.137426  -0.124099   
H  2.0657   -6.15036   -2.07494     0.231094    -0.256524  -0.245887   
H  3.65412  -2.23858   -1.55313     0.0837454   -0.0622833  0.218184   
H  2.8238   -0.0629057 -0.944525    0.169399     0.1136    -0.0770512  
H -0.464927  0.523723   0.813498    0.0599265   -0.0810283 -0.113367   
H  2.01777   1.74985   -0.505215   -0.0436679   -0.10956    0.0405324  
H -1.14745   2.3578     1.51054    -0.0207586    0.038397  -0.0294753  
H -1.94116   4.63678    2.03236    -0.27985      0.0443055  0.178659   
H  1.35963   6.29251   -0.0753292   0.20256      0.184494  -0.114561   
H  2.16794   4.01511   -0.648544   -0.232068    -0.0115977  0.000441015
H -0.605128 -1.82241    0.820638   -0.338982    -0.0809434  0.041555   
H  0.246383 -4.03714    0.392255    0.303994     0.190244  -0.231503   
36
Energy=-233.430650372 Properties=species:S:1:pos:R:3:forces:R:3
C  2.34117   5.30648    1.69888    0.0902176  -0.224036   -0.0757038 
N  3.15503   4.43005    0.899575   0.601844   -0.754113   -0.527407  
C  4.48233   4.84595    0.467722  -0.439484    0.39856    -0.176617  
C  2.71895   3.18606    0.530764  -0.430221   -0.397198   -0.0331625 
C  1.35989   2.94105    0.245833   0.223722    0.228632    0.0120401 
C  0.903138  1.68362   -0.0486417  0.0117511  -0.0925305  -0.0396123 
C  1.76788   0.591354  -0.134569   0.168415    0.448848   -0.141236  
C  1.3387   -0.74091   -0.457747  -0.561249   -0.721048    0.203848  
C  0.146098 -1.27454   -0.128886   0.814992    0.707361    0.419504  
C -0.263792 -2.6331    -0.341981  -0.572574   -1.28863    -0.84636   
C  0.480199 -3.78925   -0.0483853  0.0789006   0.307597   -0.00378495
C  0.012832 -5.0644    -0.336171  -0.484779    0.897301   -0.175337  
C -1.24519  -5.17712   -0.915278   0.411878    0.138809   -0.189833  
N -1.73296  -6.4809    -1.24348   -0.826505   -0.954881    0.263119  
O -2.56064  -6.95355   -0.474243   0.431091    0.25248    -0.48145   
O -1.32317  -7.03887   -2.2416     0.0405684   0.321406    0.344262  
C -2.02639  -4.06722   -1.21617    0.497569   -0.160049    0.164697  
C -1.51816  -2.81285   -0.956074  -0.252978    0.0811663   0.468179  
C  3.12542   0.844631   0.062775  -0.101196    0.303825    0.222999  
C  3.5921    2.09629    0.4171     0.273287   -0.366091    0.0359843 
H  1.3483    5.40602    1.24887    0.0918144   0.120528    0.231919  
H  2.83532   6.26351    1.69987   -0.0267923   0.451357    0.141989  
H  2.23818   4.95104    2.74934    0.0582446   0.0778109  -0.56701   
H  5.00403   4.15824   -0.228683  -0.68837     0.192567    0.617763  
H  4.34281   5.78554   -0.0753539  0.209857    0.163304   -0.055561  
H  5.10175   5.04058    1.3292     0.467182    0.00809309  0.290431  
H  0.670412  3.77141    0.172588   0.0162942  -0.0773547   0.242245  
H -0.139124  1.54691   -0.262834  -0.265839   -0.0523131  -0.0755133 
H  2.05773  -1.35878   -0.98553    0.00974426 -0.0438828   0.155468  
H -0.600808 -0.684449   0.386924   0.0548887   0.226888   -0.0964892 
H  1.43943  -3.69041    0.437525   0.0396747   0.0890258  -0.0265506 
H  0.581833 -5.93934   -0.112813   0.242344   -0.242871    0.0913127 
H -2.98599  -4.22318   -1.66345   -0.289384    0.100486   -0.127986  
H -2.13996  -1.94397   -1.1556     0.209017   -0.138776   -0.070724  
H  3.80149   0.0129398  0.0333245  0.292994   -0.151681   -0.108662  
H  4.65702   2.18391    0.640428  -0.39692     0.149411   -0.0867599 
36
Energy=-233.406663031 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0867155   5.28462   1.95063   -0.257093   -0.0850027   0.262781  
N -0.178726    3.99695   2.53438   -0.828627   -0.985275    0.14545   
C -0.762557    3.90753   3.86557    0.552573    0.155677   -0.0374923 
C  0.0869898   2.8333    1.86431    0.18434    -0.308903   -0.373822  
C  1.19746     2.72158   1.00254   -0.110083    0.270131    0.29992   
C  1.4266      1.58717   0.269688   0.101581   -0.186536    0.172787  
C  0.603557    0.465217  0.379379   0.322601    0.25677     0.740521  
C  0.877151   -0.758059 -0.321975   0.508717   -0.739481   -0.958682  
C  2.07789    -1.16604  -0.776928  -0.30169     1.77097    -0.15781   
C  2.39636    -2.24986  -1.67368   -0.430088   -2.10904    -0.188362  
C  2.60732    -2.25323  -3.06361    0.0173574   0.389465    0.314992  
C  2.86112    -3.41987  -3.77198   -0.136569    0.304641    1.04369   
C  2.92452    -4.60992  -3.05752   -0.00408069 -0.198954   -0.0702651 
N  3.17239    -5.83029  -3.76067   -0.0572736  -0.0836083  -0.721815  
O  2.97       -5.81623  -4.96857    0.164736   -0.131612    0.504251  
O  3.55937    -6.79925  -3.1387    -0.0883825   0.140939   -0.0235717 
C  2.73421    -4.66096  -1.68134   -0.0546525   0.39817    -0.237335  
C  2.44367    -3.49188  -1.01185    0.348527   -0.233717    0.0473174 
C -0.446866    0.540599  1.29421   -0.177085    0.447141   -0.326074  
C -0.723483    1.69818   1.99669   -0.287801   -0.372177   -0.0558191 
H  0.312071    5.17423   0.88516   -0.150297    0.00821367  0.268942  
H  0.946818    5.68202   2.46287    0.498208    0.690407    0.0793338 
H -0.767499    5.98783   2.078      0.380783   -0.522639   -0.0411683 
H -1.0627      2.89225   4.19607    0.249915    0.676991   -0.619432  
H  0.0119417   4.24115   4.56276   -0.0383496   0.11024     0.285996  
H -1.59992     4.5836    3.93955   -0.438215    0.162909    0.109227  
H  1.93654     3.51112   0.977071  -0.207995    0.125774   -0.151815  
H  2.28731     1.54711  -0.369411   0.178587    0.0133308  -0.210157  
H  0.00135731 -1.35368  -0.557676   0.0582667  -0.118905    0.00395901
H  2.97527    -0.604009 -0.551149  -0.0434717   0.389415    0.199241  
H  2.59453    -1.31712  -3.60169   -0.0817997   0.0749093   0.0295698 
H  3.01922    -3.41783  -4.82752    0.0329981   0.0233893  -0.332856  
H  2.7944     -5.61053  -1.1915     0.0169712  -0.236948    0.205242  
H  2.33047    -3.52126   0.0687509 -0.133863    0.0480344  -0.243061  
H -1.10972    -0.298866  1.36891   -0.170285   -0.255305    0.198143  
H -1.61794     1.69713   2.62243    0.381539    0.110589   -0.161827  
36
Energy=-233.707453631 Properties=species:S:1:pos:R:3:forces:R:3
C  5.77387   2.81985     1.82412    0.217004   -0.123339   -0.63523   
N  5.516     1.40493     1.85177    0.7259     -0.781761   -0.626748  
C  6.51772   0.500182    2.39862   -0.0668481   0.854049    0.784996  
C  4.36462   0.870851    1.33916   -0.327548    0.0778014  -0.342463  
C  3.73869   1.43045     0.206318   0.20977    -0.0169664   0.122199  
C  2.54621   0.949687   -0.26627    0.00497962 -0.00881548 -0.0185468 
C  1.91769  -0.151984    0.316393   0.388416   -0.0603254  -0.0519333 
C  0.678986 -0.701182   -0.160197  -0.741886    0.140316   -0.0943549 
C -0.281333 -0.00897516 -0.803507   0.569105    0.109103    0.751874  
C -1.57086  -0.506428   -1.18839   -0.891104   -0.700547   -0.859222  
C -2.44054  -1.27567    -0.395722   0.107656   -0.074826    0.0608629 
C -3.65422  -1.75078    -0.873765   0.87045     0.665688   -0.208611  
C -4.00898  -1.42417    -2.1769    -0.2333     -0.193489   -0.208852  
N -5.2454   -1.91238    -2.70423   -0.353201   -0.25344     0.501252  
O -5.97751  -2.50581    -1.9219     0.122736    0.164205   -0.42985   
O -5.50246  -1.71837    -3.87546    0.0150201   0.00183412  0.0557983 
C -3.19106  -0.657852   -2.99937    0.368265   -0.130767    0.435948  
C -1.97408  -0.23497    -2.50998   -0.27825     0.521248   -0.0463037 
C  2.57597  -0.761684    1.38454    0.172073    0.338928    0.107826  
C  3.74945  -0.252307    1.90747   -0.174628   -0.343545    0.267547  
H  6.83384   3.00193     2.02786   -0.229979    0.00733131 -0.109629  
H  5.17496   3.26066     2.60328   -0.204862    0.586743    0.346238  
H  5.49863   3.28359     0.849641   0.281847   -0.279669    0.629364  
H  7.56501   0.794899    2.18317   -0.669947    0.0136808  -0.243569  
H  6.40373   0.543943    3.48596    0.263643   -0.268429    0.275341  
H  6.34605  -0.516035    2.07995   -0.0159971  -0.120926   -0.254734  
H  4.24535   2.20122    -0.358883  -0.127315    0.0936073   0.180838  
H  2.11023   1.40525    -1.13417   -0.0972124   0.0933203  -0.235947  
H  0.509563 -1.75155     0.0527518 -0.0658951   0.0800164   0.0912431 
H -0.142332  1.03747    -1.04386    0.235144   -0.0125043  -0.0573324 
H -2.17153  -1.48964     0.627923   0.111439   -0.0101569   0.00667994
H -4.3107   -2.33574    -0.268773  -0.199087   -0.182161    0.198324  
H -3.52265  -0.443507   -3.99402   -0.0175765   0.0953226  -0.285655  
H -1.34781   0.394944   -3.13638   -0.0237589  -0.220233    0.113508  
H  2.09327  -1.58903     1.86635    0.00781536 -0.318622    0.131442  
H  4.14752  -0.739089    2.79976    0.0471306   0.257329   -0.352299  
36
Energy=-232.921420741 Properties=species:S:1:pos:R:3:forces:R:3
C  1.99897   -5.26556  -2.37788    0.150108   -0.267495   0.225293  
N  2.43707   -4.55331  -1.2074     0.7826     -0.360816   1.0295    
C  3.24747   -5.22103  -0.197786  -0.371489   -0.717812  -0.630499  
C  2.11121   -3.24114  -0.993627  -0.368404    0.586273  -0.105828  
C  0.864891  -2.72064  -1.39863    0.302372   -0.429591   0.0266619 
C  0.561422  -1.39225  -1.25813    0.0457646   0.47171    0.171787  
C  1.44876   -0.497367 -0.658103   0.333342   -1.29572    0.948769  
C  1.13797    0.873752 -0.343788  -1.06804     1.91485    0.282749  
C  0.808686   1.43906   0.834009   1.2255     -1.55139    0.343638  
C  0.462315   2.78709   1.22498   -0.687223    1.81518   -1.34531   
C  1.2306     3.72535   1.93618    0.028426   -0.564732  -0.0661542 
C  0.832687   5.04666   2.08808   -0.509474   -0.764563  -0.530267  
C -0.359415   5.43631   1.48997    0.276236   -0.108645   0.0171202 
N -0.787417   6.79256   1.64124   -0.806263    0.80658    0.311118  
O -1.78003    6.96704   2.33727    0.534581   -0.101972  -0.453179  
O -0.173003   7.6797    1.08359    0.00750749 -0.383918   0.202573  
C -1.15141    4.55165   0.766899   0.250132    0.0241449  0.615692  
C -0.750293   3.23685   0.668051   0.0838944   0.119847  -0.319806  
C  2.64822   -1.0243   -0.178909  -0.0827541  -0.250297  -0.405192  
C  2.99124   -2.34999  -0.365694   0.336141    0.121181   0.0411404 
H  2.24811   -4.69485  -3.27811   -0.0146344  -0.102741   0.0224529 
H  0.929559  -5.36562  -2.2976    -0.62054    -0.370337  -0.410604  
H  2.45359   -6.28011  -2.44443   -0.237368    0.816937   0.123082  
H  2.79097   -5.29605   0.810221  -0.0124173   0.405038  -0.538083  
H  3.37168   -6.24743  -0.555964   0.176045    0.0518869  0.206098  
H  4.2227    -4.76497  -0.129549   0.371231    0.087819   0.198796  
H  0.0935172 -3.3923   -1.75093    0.168055    0.0594353 -0.227819  
H -0.401587  -1.04325  -1.57703   -0.27529     0.140806  -0.0827292 
H  1.11465    1.48569  -1.23951   -0.102671    0.402867   0.00941411
H  0.832545   0.862779  1.75024    0.208265   -0.772685  -0.052295  
H  2.17432    3.41997   2.36296    0.0291932  -0.0783956  0.00608394
H  1.41853    5.75522   2.6302     0.247609    0.174788   0.17639   
H -2.05933    4.91552   0.332716  -0.273925   -0.0154344 -0.179078  
H -1.34716    2.55036   0.0731859  0.137237    0.0853795  0.192994  
H  3.35686   -0.347043  0.255614   0.184384    0.0973353  0.281036  
H  3.98697   -2.65566  -0.039087  -0.448131   -0.0455117 -0.0855482 
36
Energy=-233.471157845 Properties=species:S:1:pos:R:3:forces:R:3
C  3.85597   4.00912   -3.07952   0.217083  -0.268754   0.470751  
N  2.83526   4.15702   -2.07672  -0.0465966 -0.0632576  0.994953  
C  2.42592   5.48664   -1.64573   0.198649   0.0714428 -1.26553   
C  2.25442   3.07171   -1.47804   0.0195856 -0.423435   0.203798  
C  2.98974   1.89642   -1.22067   0.0668618  0.248532  -0.0346891 
C  2.39743   0.77973   -0.69282   0.095678   0.129815   0.143048  
C  1.04889   0.766238  -0.332969  0.314631   0.254444   0.195805  
C  0.429586 -0.374085   0.282285 -0.290557  -1.26418    0.039121  
C  1.07202  -1.43626    0.805997  1.47018    0.410218   0.583668  
C  0.637501 -2.6729     1.42007  -2.12671   -0.44819   -0.275848  
C  0.897705 -3.18471    2.70332   0.267418   0.277827  -0.152433  
C  0.259338 -4.31577    3.19369   0.0448496  0.667404  -0.906827  
C -0.680156 -4.93366    2.37745  -0.0296533 -0.362138  -0.0391962 
N -1.33989  -6.11254    2.84667  -0.134409  -0.0241582  0.726253  
O -1.42553  -6.24367    4.06143   0.0389177 -0.105596  -0.457466  
O -1.77536  -6.90564    2.0362    0.0186799  0.148343   0.00215768
C -0.982769 -4.46261    1.10496   0.584023   0.0616423  0.0846327 
C -0.303016 -3.36171    0.63024  -0.606722  -0.115786   0.0555039 
C  0.337867  1.95378   -0.506663  0.122483  -0.0494839 -0.510373  
C  0.907855  3.06888   -1.09119  -0.459646   0.0167367  0.0807919 
H  4.76636   4.5228    -2.75466   0.123904  -0.0680924 -0.153949  
H  3.47786   4.47454   -3.97423   0.0672561  0.225104  -0.637838  
H  4.08991   2.94226   -3.29744  -0.315159   0.817759   0.276038  
H  3.26407   6.19693   -1.49376  -0.146399  -0.666624   0.0134304 
H  1.82156   5.89459   -2.46153  -0.183694   0.409936   0.0276722 
H  1.81323   5.4418    -0.758988  0.0980149 -0.118534   0.223183  
H  4.06243   1.89495   -1.36068  -0.0858401 -0.0178722 -0.240078  
H  2.99876  -0.0897599 -0.510436  0.151505  -0.19347   -0.0217549 
H -0.654851 -0.386547   0.248062 -0.0177538  0.0395332  0.221198  
H  2.15275  -1.45387    0.868043  0.350763   0.668763  -0.134017  
H  1.60102  -2.67284    3.34312   0.0662478  0.0639035 -0.019569  
H  0.461156 -4.70166    4.16813   0.0764759 -0.0996089  0.310934  
H -1.7153   -4.9861     0.526539 -0.205328  -0.0976533 -0.21599   
H -0.562345 -2.9681    -0.349143  0.156207  -0.0852345  0.187628  
H -0.707187  1.95372   -0.266841 -0.287336   0.143829   0.166134  
H  0.253651  3.92404   -1.27095   0.386389  -0.183163   0.0588536 
36
Energy=-233.133988999 Properties=species:S:1:pos:R:3:forces:R:3
C  3.21771    5.38494   0.871664  -0.00189368 -0.116048  -0.298603  
N  2.4397     4.76554  -0.167766  -0.484025   -0.573829  -0.69378   
C  2.16908    5.47933  -1.40809   -0.169309    0.270552   0.524764  
C  1.94518    3.49618  -0.0340734 -0.122022   -0.60657    0.305621  
C  1.51392    3.00604   1.21574    0.0246796   0.318783  -0.334186  
C  1.09028    1.71285   1.37272   -0.453913   -0.505291  -0.167082  
C  1.01288    0.831007  0.293564   0.556355    0.796707  -0.950769  
C  0.549261  -0.533812  0.304589  -0.222947   -1.66678    0.774545  
C  1.21743   -1.6462   -0.0578539  0.566389    1.55405    0.559368  
C  0.829205  -3.02593   0.0566672 -1.4462     -1.41237   -0.214498  
C  0.442307  -3.66427   1.24799    0.0118895   0.328205  -0.12042   
C -0.0543337 -4.96051   1.26684    0.257917    0.51374   -0.82791   
C -0.183609  -5.6217    0.0516047 -0.0380119   0.246083   0.217191  
N -0.688372  -6.95986   0.0524506  0.091403   -1.19437   -0.244949  
O  0.129852  -7.84219  -0.175989  -0.493592    0.523661   0.0837091 
O -1.86882   -7.1535    0.263496   0.370064    0.237511   0.0638025 
C  0.173955  -5.03289  -1.15593    0.270321   -0.0464838  0.595968  
C  0.702006  -3.76     -1.13825   -0.0657688   0.272477  -0.0613735 
C  1.35759    1.3366   -0.960049   0.590456    0.323677   0.294829  
C  1.84122    2.62093  -1.12311    0.0712297  -0.14216   -0.31722   
H  2.95263    4.9561    1.84327    0.233322    0.168719  -0.278151  
H  2.96567    6.43202   0.857665   0.0903036   0.566019   0.253356  
H  4.31311    5.27389   0.703802  -0.498596   -0.0134199  0.0295237 
H  1.51723    4.95607  -2.13706    0.55189     0.0197808  0.780062  
H  1.63901    6.39292  -1.12243   -0.0184624   0.240588  -0.157697  
H  3.0992     5.75921  -1.87741    0.342385    0.0985916 -0.403812  
H  1.43208    3.68208   2.05629    0.206622   -0.125622   0.00983563
H  0.767389   1.38649   2.34232   -0.0617325  -0.150515   0.292885  
H -0.464121  -0.634067  0.679204  -0.0621707  -0.270465   0.167838  
H  2.23439   -1.58611  -0.424351   0.124596    0.463802  -0.181282  
H  0.510642  -3.1259    2.18153    0.0616007   0.0748153 -0.0154544 
H -0.345469  -5.44172   2.17395   -0.0787323  -0.102235   0.33158   
H  0.0510232 -5.59761  -2.0566    -0.00014398 -0.0327911 -0.3265    
H  0.9486    -3.28198  -2.08274    0.0373676  -0.072641   0.214123  
H  1.33608    0.665556 -1.79605   -0.10869    -0.0681837 -0.304693  
H  2.17197    2.90321  -2.12437   -0.132578    0.082011   0.39938   
36
Energy=-233.467198612 Properties=species:S:1:pos:R:3:forces:R:3
C  6.11212   2.71973   -0.824317  -0.3345      0.0227918  -0.513036  
N  5.84564   1.3064    -0.852431   0.172616   -0.576425   -0.382931  
C  6.95648   0.390553  -1.0683    -0.5279     -0.182191    0.761681  
C  4.5799    0.809449  -0.695541  -0.423335    0.0136454   0.00976182
C  3.45492   1.50162   -1.18909    0.327949   -0.0691438  -0.0727062 
C  2.18044   1.05023   -0.969092  -0.104533   -0.0805578   0.0619573 
C  1.93305  -0.145186  -0.292336   0.514998    0.120724   -0.31033   
C  0.619544 -0.672589  -0.0454085 -1.42057     0.0601759   0.169778  
C -0.457525  0.0549383  0.309325   1.06809     0.900105    0.842866  
C -1.77526  -0.359027   0.733286  -1.11941    -1.55714    -0.797444  
C -2.43575  -0.248498   1.96939    0.37721     0.327412   -0.130302  
C -3.71487  -0.747901   2.17358    0.75873     0.215873   -0.83878   
C -4.35173  -1.35521    1.09828   -0.200322   -0.247276    0.00356103
N -5.66312  -1.89544    1.28154   -0.345265    0.22715     0.565319  
O -6.23762  -1.59604    2.321      0.0806243  -0.237449   -0.43178   
O -6.13201  -2.60742    0.416247   0.0570616   0.0765608   0.0530005 
C -3.74819  -1.48104   -0.147755   0.333424    0.0832552   0.350655  
C -2.46233  -1.01178   -0.308204  -0.471956   -0.0137068  -0.208694  
C  3.04584  -0.876539   0.123373   0.146472    0.333103    0.0206777 
C  4.33439  -0.404692  -0.0409641 -0.0546211  -0.337971    0.26642   
H  6.88163   2.96154   -1.56431   -0.108948    0.0948431   0.0507091 
H  6.4766    2.9462     0.163588   0.290325    0.498664    0.476096  
H  5.20182   3.32984   -1.02312    0.710442   -0.53183     0.1473    
H  7.67892   0.339759  -0.22829   -0.280228    0.323003   -0.285878  
H  6.53683  -0.614423  -1.1738     0.140401    0.166371   -0.121608  
H  7.46966   0.641884  -1.98328    0.297173    0.199203   -0.263103  
H  3.59473   2.36284   -1.82863   -0.00011416  0.0537927   0.200031  
H  1.35589   1.60865   -1.36804   -0.246231    0.128595   -0.0954749 
H  0.513293 -1.74837   -0.138837   0.0319888  -0.00920624  0.283353  
H -0.392322  1.13179    0.400332   0.568854    0.225202    0.0480998 
H -1.94574   0.260429   2.78602    0.118771   -0.0334236   0.0260149 
H -4.21191  -0.663013   3.11428   -0.12223     0.0167113   0.306007  
H -4.29293  -1.96123   -0.933822  -0.109206   -0.106493   -0.271224  
H -2.00033  -1.0749    -1.29001   -0.0111385  -0.0696202   0.262635  
H  2.87609  -1.78097    0.673677   0.0574059  -0.334367    0.0588529 
H  5.13975  -0.998837   0.394903  -0.17203     0.299618   -0.241483  
36
Energy=-233.429443722 Properties=species:S:1:pos:R:3:forces:R:3
C  5.60494   0.346083  -3.55356   -0.308941   -0.41704    0.052153 
N  5.57471  -0.111325  -2.19004   -0.503337   -0.627405   0.992805 
C  6.7819   -0.618378  -1.55195   -0.0697484  -0.215589  -0.850049 
C  4.42277  -0.0901216 -1.45093   -0.543408    0.039257   0.0759149
C  3.16626  -0.324951  -2.04614    0.25482    -0.0814992 -0.0466685
C  2.00286  -0.229535  -1.32929    0.0871135  -0.138927   0.0210107
C  2.00553   0.0516852  0.0378705  0.293881   -0.496843  -0.11254  
C  0.801137  0.108263   0.817766  -1.04333     0.29261    0.0348709
C -0.447019 -0.0756552  0.345017   1.15193     0.844503  -0.780905 
C -1.69919   0.156964   1.01706   -1.22362    -0.484769   1.66896  
C -2.4029    1.35975    1.20283    0.416284   -0.104261  -0.255947 
C -3.58284   1.42324    1.9315     0.542303   -0.84271   -0.459973 
C -4.07628   0.240464   2.46838   -0.137265    0.331407  -0.078483 
N -5.28652   0.293086   3.22873   -0.31096    -0.505731   0.721611 
O -5.3009   -0.376301   4.25435   -0.119317    0.25252   -0.469028 
O -6.21568   0.969025   2.83469    0.367997    0.0183347  0.0013066
C -3.42577  -0.97732    2.30545    0.151952    0.491776   0.0561108
C -2.23525  -1.00151    1.61158   -0.311366   -0.145191  -0.268506 
C  3.2508    0.200656   0.648697   0.0633781   0.29574   -0.358019 
C  4.42874   0.164205  -0.0731879  0.0702982   0.134809   0.414436 
H  5.97637  -0.454795  -4.20074   -0.0422756   0.0836462 -0.184899 
H  6.2858    1.18012   -3.58332    0.357557    0.483505  -0.352857 
H  4.60595   0.681107  -3.91439    0.756788   -0.301937   0.467056 
H  6.62642  -1.33885   -0.723188  -0.387424    0.636445  -0.511834 
H  7.32504  -1.16012   -2.33216    0.201936   -0.0137406  0.0583347
H  7.39664   0.202843  -1.21819    0.388464    0.279373   0.30791  
H  3.11541  -0.671398  -3.06968    0.0467742   0.238612  -0.0291292
H  1.07077  -0.421338  -1.82457   -0.160164   -0.030189  -0.173558 
H  0.928104  0.379087   1.86077   -0.0561699   0.0185527 -0.0413434
H -0.611741 -0.358522  -0.686969   0.206496   -0.0566114 -0.131789 
H -2.03007   2.26513    0.747541   0.136319    0.0143541  0.0288537
H -4.11298   2.33899    2.07119   -0.146926    0.313      0.0225305
H -3.85827  -1.85128    2.74633   -0.0509607  -0.297376   0.0954294
H -1.7422   -1.95664    1.45032    0.00694144  0.241495   0.105119 
H  3.27276   0.449502   1.69141    0.119135   -0.0565215  0.334844 
H  5.35053   0.38053    0.47005   -0.205158   -0.193598  -0.353731 
36
Energy=-233.373824695 Properties=species:S:1:pos:R:3:forces:R:3
C  4.64807    2.23278     4.06927    0.0504119 -0.151088  -0.122767  
N  4.88434    1.69245     2.75718    0.343201  -0.114285  -0.705084  
C  6.24111    1.45802     2.2816     0.0980153  0.484862   1.09232   
C  3.85322    1.39006     1.90922   -0.649593  -0.0498131 -0.28853   
C  2.67709    2.16731     1.87995    0.463073  -0.0372224  0.00590471
C  1.61061    1.82678     1.09056   -0.219283  -0.108154  -0.581586  
C  1.65435    0.724514    0.235393   1.01965   -0.262003   0.638969  
C  0.624964   0.276406   -0.668051  -1.37296   -0.353497  -0.615439  
C -0.0879965 -0.865387   -0.611425   1.62926    0.619602   0.18914   
C -1.07      -1.30738    -1.56088   -1.46204   -0.0556566 -0.824439  
C -0.912324  -1.41807    -2.95347    0.168497   0.123429   0.104945  
C -1.9502    -1.80971    -3.78814    0.264352   0.172903   1.06979   
C -3.1715    -2.11759    -3.20134    0.0252008  0.171617  -0.539981  
N -4.25359   -2.50365    -4.0532    -0.632974  -0.41064    0.402813  
O -5.18855   -3.06938    -3.50005    0.171028   0.192395  -0.400359  
O -4.20149   -2.26211    -5.24251    0.147492  -0.0164256  0.218248  
C -3.37782   -2.03519    -1.82899    0.434956   0.182055  -0.164421  
C -2.3403    -1.60427    -1.03072    0.040399  -0.510801   0.15666   
C  2.84718    0.00220521  0.198005  -0.0462784 -0.0203324  0.697421  
C  3.90918    0.300111    1.03072    0.115252  -0.254805  -0.159107  
H  3.66838    2.7199      4.10253    0.307617  -0.203381   0.155808  
H  5.42095    2.96287     4.24167    0.190601   0.4441     0.426161  
H  4.70203    1.45391     4.86353   -0.0612739  0.276357  -0.411238  
H  6.59127    2.14241     1.48216   -0.574199  -0.250799   0.205411  
H  6.88762    1.63867     3.14566    0.149852  -0.146519  -0.152525  
H  6.3668     0.43227     1.97216    0.167438  -0.218881  -0.152682  
H  2.63907    3.101       2.42496   -0.0980426 -0.173725   0.128105  
H  0.738519   2.4515      1.09853   -0.304272   0.132116   0.0137604 
H  0.414209   0.982786   -1.46425   -0.232069  -0.0180414 -0.117105  
H  0.0859729 -1.58789     0.175894   0.0510983  0.193415   0.269268  
H  0.0525245 -1.21405    -3.39329    0.0594786  0.0778145  0.0622011 
H -1.8263    -1.89095    -4.84512    0.050604  -0.0212211 -0.341128  
H -4.34346   -2.28468    -1.44102   -0.235261  -0.0457761  0.180922  
H -2.48565   -1.57346     0.0459872  0.0393061  0.147413  -0.214803  
H  2.88906   -0.867195   -0.428129   0.142403  -0.183883  -0.241588  
H  4.76852   -0.372288    0.998858  -0.240941   0.388872   0.0149351 
36
Energy=-233.353461638 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81597   -0.165193  1.0063    -0.814654  -0.21164    -1.13327  
N  5.69666   -0.656851  1.77149    1.93069   -0.510211    0.872008 
C  6.06182   -1.84384   2.56093   -0.639761   0.00555162 -0.799614 
C  4.42945   -0.561914  1.24493   -0.368889  -0.905917   -0.564986 
C  3.7818     0.667612  1.25777   -0.345103   0.0391014   0.352146 
C  2.47652    0.759983  0.872345  -0.715723   0.521846   -0.285724 
C  1.78152   -0.322199  0.32042    0.415349   0.294086    0.411454 
C  0.478131  -0.279356 -0.228376  -0.69043   -0.204314   -0.473028 
C -0.303637   0.799722 -0.341708  -0.465181   1.09431     0.837741 
C -1.62924    0.856784 -0.918891   0.199236  -0.170957    0.45992  
C -2.11548   -0.144912 -1.74079    0.0637452 -0.836227   -0.438175 
C -3.39242   -0.126759 -2.26104    0.889451  -0.992441   -0.278097 
C -4.1956     0.940279 -1.98815   -0.696556   0.773186   -0.0794084
N -5.46346    1.06202  -2.62417   -0.389767  -0.485959   -1.03466  
O -5.73137    0.337692 -3.58712    0.510822   0.366776    0.946965 
O -6.21457    1.91788  -2.21607   -0.35387    0.355172    0.252191 
C -3.75031    1.9777   -1.15839   -0.415696   0.0754988  -0.415277 
C -2.50803    1.9062   -0.613788   0.961717   0.609399    0.512662 
C  2.446     -1.52642   0.22761    1.71935   -0.85288    -0.110716 
C  3.76714   -1.66466   0.671121  -1.12203    0.968773   -0.195451 
H  7.40776   -0.975616  0.529964  -0.359725   0.170131    0.119678 
H  7.48448    0.407549  1.60026    0.498523   0.627028    0.564621 
H  6.35962    0.431662  0.213828   0.49686    0.270307   -0.078537 
H  5.43832   -2.6431    2.184      0.153995  -0.736145    0.0528451
H  7.1301    -2.13245   2.49167   -0.766529   0.465363    0.0815635
H  5.72921   -1.6737    3.56918    0.300945   0.0920085   0.653266 
H  4.22619    1.54869   1.67134    0.48703    0.105231    0.10896  
H  1.96701    1.71603   0.971145   0.138773  -0.179741   -0.0703286
H  0.155514  -1.24062  -0.618633  -0.134226   0.189531   -0.112458 
H -0.0100109  1.71145   0.219498  -0.120884  -0.513308   -0.65549  
H -1.5017    -0.991908 -2.01805    0.140877   0.132447    0.124785 
H -3.68089   -0.964425 -2.8893    -0.299723   0.362365    0.0694501
H -4.34909    2.86589  -1.03401   -0.228369  -0.14094     0.131966 
H -2.14495    2.70671   0.0403455 -0.204939  -0.279824   -0.27829  
H  1.99329   -2.34137  -0.328021   0.0296963 -0.0213644   0.266996 
H  4.29      -2.56701   0.454993   0.194994  -0.476239    0.184297 
36
Energy=-230.63009293 Properties=species:S:1:pos:R:3:forces:R:3
C  4.80322   3.73261   -2.34457  -0.957312    -0.490941   1.02322  
N  4.43748   2.42074   -2.8194    0.770549     0.0960869 -1.6498   
C  4.10839   2.3701    -4.25487   0.313442     0.717597   0.714792 
C  3.72662   1.57956   -1.99527  -1.0712      -0.0971307  0.300478 
C  4.3914    0.912884  -0.973033 -0.102046    -0.725321  -0.467211 
C  3.74176  -0.0310766 -0.232941 -0.743919    -1.20368    1.68235  
C  2.36872  -0.268828  -0.363311 -3.97986      2.94377    0.588614 
C  1.04624  -0.538502   0.549813  4.26037     -3.59847    0.63242  
C -0.243873 -0.38479    0.866644  0.547538     2.1127    -0.493572 
C -1.06284  -1.25422    1.68354   0.49957     -0.5298    -0.254675 
C -2.22855  -0.826305   2.29456  -0.460571     0.734782  -0.0939072
C -3.0308   -1.66591    3.03822  -0.337224     1.20548   -0.169674 
C -2.64011  -2.96014    3.21276   0.689924    -1.20361    0.478334 
N -3.34605  -3.80461    4.11633  -0.161473    -1.4556    -0.210739 
O -2.94309  -4.95425    4.31549  -0.000230527  1.12007   -0.225934 
O -4.3687   -3.37365    4.59766  -0.317433     0.290163   0.349123 
C -1.46989  -3.44189    2.61151  -0.159639    -0.192006   0.519645 
C -0.728479 -2.60739    1.83763   1.00714      0.101318  -0.520315 
C  1.68503   0.450038  -1.32044   0.664051     2.2108    -2.3399   
C  2.33897   1.38261   -2.13524   0.327865    -0.93763    0.544718 
H  3.96102   4.45689   -2.35033   0.0730913   -0.252276  -0.0078594
H  5.59031   4.15805   -2.9166    0.788494     0.156245  -0.38942  
H  5.09758   3.56362   -1.30665   0.179859     0.420001  -0.0232168
H  4.64354   3.22367   -4.64815   0.283288    -0.0297088 -0.599296 
H  4.40639   1.45222   -4.80077  -0.261691     0.433631   0.774888 
H  3.06631   2.61235   -4.36229  -0.652158    -0.278562  -0.560784 
H  5.44253   1.01929   -0.803827  0.30369      0.258948  -0.143038 
H  4.30538  -0.598688   0.504301 -0.103538     0.185174   0.115557 
H  1.59853  -1.41228    0.884336 -1.30137     -1.17567    1.48877  
H -0.715081  0.597098   0.651513  0.0872442   -0.633103  -0.172316 
H -2.55874   0.201368   2.21798   0.202567     0.0651632 -0.161372 
H -3.92902  -1.23469    3.47049   0.132811    -0.430713   0.0898355
H -1.11259  -4.43325    2.84054  -0.245129    -0.140039  -0.100391 
H  0.187534 -2.96832    1.35681  -0.434796     0.0883537  0.22177  
H  0.601179  0.401594  -1.34755   0.303729     0.0737909 -0.400603 
H  1.75546   2.01563   -2.76225  -0.145642     0.160196  -0.540498 
36
Energy=-230.309824221 Properties=species:S:1:pos:R:3:forces:R:3
C  6.61538   0.826631  1.56535   1.19907    -1.29589    0.140737 
N  6.09584   0.153445  0.399277  1.09194     0.547008  -0.291918 
C  6.73592   0.615108 -0.843213 -1.12488    -0.135533   0.369741 
C  4.75098  -0.134848  0.381612 -0.943846    0.65252   -0.409745 
C  4.28242  -1.22193   1.10966  -0.131247   -0.33434   -0.672834 
C  2.98046  -1.61334   0.997662 -2.20306    -0.664984   0.484394 
C  2.03682  -0.87369   0.275707 -1.87002     4.55627   -1.0957   
C  0.494315 -0.303483  0.21085   0.650274   -6.10698    1.75953  
C -0.434897  0.463627 -0.369254  1.46176     1.32654    0.215658 
C -1.85616   0.202844 -0.444386  0.00412709  0.212077   0.586461 
C -2.47183  -0.745488  0.353718 -0.0234905  -0.6816     0.577751 
C -3.83104  -0.975946  0.32231   0.774653   -0.738555   0.760725 
C -4.59476  -0.269905 -0.558813 -0.68238     0.533895  -1.2321   
N -5.96673  -0.601583 -0.747554 -1.09292     1.05786   -0.0352626
O -6.69289   0.166721 -1.38482   0.916846   -0.567943   0.297148 
O -6.38199  -1.5984   -0.202465 -0.0532708  -0.508385   0.104798 
C -4.01865   0.70366  -1.38543  -0.469776   -0.350851  -0.150787 
C -2.68598   0.949527 -1.2932    1.17997     0.596294  -0.402452 
C  2.47844   0.254324 -0.382209  3.29691     1.72936   -0.520826 
C  3.82207   0.646094 -0.333394 -0.443263   -0.826728   0.227522 
H  6.70577   0.152642  2.44369  -0.128183    0.148953  -0.495901 
H  6.04329   1.66796   1.86967  -0.533173    0.946996   0.143799 
H  7.62202   1.10933   1.25028   0.00816169  0.248201   0.560004 
H  6.09115   0.280565 -1.64447  -0.173684    0.168303  -0.389313 
H  6.89812   1.70925  -0.919747 -0.0173345  -0.554135   0.131038 
H  7.63913   0.040637 -0.944966  0.702561    0.154161   0.0352677
H  4.9291   -1.85504   1.68045   0.394621    0.0225942  0.116453 
H  2.65846  -2.51666   1.51119  -0.0294938   0.150382   0.110828 
H  0.224735 -1.25398   0.662839 -2.22227    -0.0850136  0.209877 
H -0.144767  1.49465  -0.661211 -0.216702   -0.688651  -0.479658 
H -1.90196  -1.35831   1.0398    0.170211    0.191656  -0.0639655
H -4.21782  -1.73693   0.993817 -0.283338    0.232089  -0.290663 
H -4.60861   1.18067  -2.15179  -0.187859    0.11949    0.186023 
H -2.21943   1.70994  -1.92932  -0.238163   -0.282374   0.218874 
H  1.75289   0.929692 -0.824098  0.817129   -0.0796417 -0.29223  
H  4.09594   1.59377  -0.734936  0.400111    0.306961  -0.413281 
36
Energy=-230.499878762 Properties=species:S:1:pos:R:3:forces:R:3
C  5.48419  -3.26841   -2.28875   0.587334   0.903182   0.701735 
N  4.49106  -2.35341   -2.7955    1.28445    0.399511  -1.78602  
C  5.05606  -1.39842   -3.76308  -0.917866  -0.125463   0.736134 
C  3.50183  -1.91291   -1.94728  -0.0502459  0.889141   0.796796 
C  2.44865  -2.76455   -1.63604  -0.133058   0.432185  -0.329385 
C  1.38624  -2.30674   -0.913181 -1.86372    0.591872   1.61658  
C  1.3674   -1.03104   -0.337855  0.8096     3.87681    0.55068  
C  0.801237  0.0931469  0.663555 -3.70746   -5.04546   -0.235891 
C  0.143805  1.25106    0.539312  1.26606    0.394034  -1.20987  
C -0.890853  1.76398    1.41111   0.499306   0.197619   1.19474  
C -2.02453   1.03189    1.71796   0.0317937 -0.855727  -0.226276 
C -2.99322   1.48868    2.58661  -0.208963  -0.866234  -0.299011 
C -2.84924   2.72839    3.13482   0.168534   1.05925   -0.31322  
N -3.91267   3.28713    3.89926  -0.961628   1.55989    0.556766 
O -4.53862   4.26005    3.46876   0.978219  -1.16449    0.0293242
O -4.11269   2.80752    4.99158  -0.122162  -0.393688   0.148766 
C -1.71747   3.50648    2.85789  -0.902161   0.341805   0.130172 
C -0.751688  3.0081     2.04312   0.944657   0.123888  -0.87316  
C  2.44851  -0.208959  -0.573826  3.33299   -0.511452  -1.64791  
C  3.52596  -0.631889  -1.36215  -0.660263  -0.574413   0.347828 
H  6.50761  -3.02416   -2.64493  -0.625164   0.0382262  0.143361 
H  5.28542  -4.27482   -2.56327  -0.304183  -0.955647  -0.138049 
H  5.45973  -3.12772   -1.20611   0.381801  -0.563473   0.206764 
H  4.21699  -0.811323  -4.11082  -0.103242   0.486623  -0.0461971
H  5.85238  -0.72966   -3.37844  -0.241016  -0.443316  -0.146382 
H  5.36311  -1.98649   -4.60928   0.597864  -0.128972  -0.269128 
H  2.36851  -3.75276   -2.03833   0.276369  -0.257093  -0.178376 
H  0.536357 -2.96699   -0.754606  0.0886665  0.0506006  0.062166 
H  0.562478 -0.595795   1.46901  -0.580241   0.662269   1.01128  
H  0.536331  1.99239   -0.187859 -0.61952   -0.592653   0.0234477
H -2.20251   0.0600022  1.27664   0.275132   0.028919  -0.129682 
H -3.84152   0.834936   2.76723   0.0246258  0.391567   0.155221 
H -1.66185   4.52465    3.20879   0.0229395 -0.0507469  0.271493 
H  0.141763  3.60134    1.81873  -0.376254  -0.198932   0.163646 
H  2.53661   0.723253  -0.025161  0.425136  -0.0166074 -0.590325 
H  4.4004   -0.0254054 -1.40526   0.381667   0.316981  -0.42801  
36
Energy=-230.11078518 Properties=species:S:1:pos:R:3:forces:R:3
C  5.77422   -2.61858   -2.20793   -1.27202   -0.401616  -1.19695  
N  5.38695   -1.23112   -2.29016    0.657641   0.748205   0.863451 
C  6.46622   -0.300587  -1.91465   -0.36977   -0.418556  -0.446379 
C  4.11577   -0.879481  -1.89958   -0.581241   0.243479   1.04818  
C  3.05364   -1.1106    -2.7655    -0.0100921  0.797652  -0.0886289
C  1.80759   -0.645061  -2.46307   -2.31249    0.176508   0.371452 
C  1.5095    -0.0527356 -1.23057    0.506741  -0.713873   4.9502   
C  0.400732   0.0397237 -0.0224969 -2.24282    0.643571  -5.6137   
C  0.0501131  0.338595   1.23295    1.88967   -1.20276    0.392012 
C -1.25048    0.755711   1.71081   -0.417552  -0.0634772 -0.842933 
C -1.42808    1.41371    2.91533    0.683025   0.0828476  0.526359 
C -2.6611     1.85359    3.3486     0.765175   0.371823   0.590311 
C -3.75613    1.595      2.57907   -0.769624  -0.312158  -0.685707 
N -5.06574    1.89341    3.05128   -0.701878   1.35519    0.9863   
O -5.2875     3.01206    3.52368    0.558768  -0.950803  -0.490967 
O -5.89745    1.01559    3.0213    -0.0703137 -0.31083   -0.345279 
C -3.6275     0.935182   1.34979   -0.557061  -0.122768   0.477526 
C -2.39339    0.563245   0.921293   0.574872  -0.542123  -0.755187 
C  2.54302    0.104649  -0.332029   3.59635   -0.606761   0.0522215
C  3.84471   -0.309892  -0.640197  -0.877298   0.231289  -0.551574 
H  4.96586   -3.28842   -1.84493    0.233707   0.569146  -0.203517 
H  6.61963   -2.77652   -1.58497    0.797271  -0.135655   0.458625 
H  5.98143   -2.87153   -3.24984    0.377403  -0.688684   0.0704692
H  6.92317   -0.0528281 -2.86304    0.285451   0.546778  -0.289889 
H  6.18037    0.626863  -1.37851   -0.0532861 -0.832786  -0.349284 
H  7.19756   -0.889436  -1.39067    0.497503   0.246788   0.746827 
H  3.18422   -1.54518   -3.73448    0.317846  -0.194822  -0.187847 
H  1.0114    -0.764391  -3.19466   -0.0100154 -0.167927   0.129254 
H -0.317307   0.124907  -0.833405  -2.0675     0.327032   0.877861 
H  0.759714   0.0732841  2.04443   -0.204011   0.726553  -0.328245 
H -0.595138   1.60624    3.57876    0.171093  -0.12177   -0.16401  
H -2.69341    2.36643    4.30546   -0.364483  -0.0785308 -0.235678 
H -4.50674    0.640649   0.799256  -0.100144   0.24405   -0.0459462
H -2.27389    0.0496569 -0.0391671 -0.140116   0.22445    0.440729 
H  2.32135    0.419865   0.682524   0.638919   0.137636  -0.342617 
H  4.58243   -0.30044    0.127932   0.570289   0.19291    0.182568 
36
Energy=-231.67699407 Properties=species:S:1:pos:R:3:forces:R:3
C  4.01082  -4.51159   -1.71715    1.15376   -0.691778    0.343932 
N  4.61797  -3.372     -1.07321    1.20241   -0.959528   -0.921549 
C  5.67427  -3.74108   -0.117432  -1.10526    0.153459    0.151706 
C  3.81192  -2.29089   -0.801926  -0.487826   0.269668    1.06798  
C  3.45635  -1.43522   -1.83766    0.67616    0.558487    0.218065 
C  2.77735  -0.282081  -1.57298   -0.920909   1.08762    -0.169422 
C  2.28843   0.0216903 -0.297269  -3.05464   -2.11237    -0.379459 
C  0.98499   0.755712   0.0576896  2.01121    2.16514    -0.404983 
C -0.35165   0.764233   0.0993692  1.25346   -2.01627    -1.50324  
C -1.20753   1.87275    0.463161   0.0817068  0.963185    0.294207 
C -1.37238   2.27821    1.77609    0.412154  -0.320733    0.538211 
C -2.14448   3.36515    2.12821    0.468949  -0.331601    0.853027 
C -2.80494   4.04431    1.14808   -0.471424   0.384127   -0.856515 
N -3.72854   5.07728    1.47513   -0.14573    1.14019     1.33328  
O -3.46787   5.8355     2.41368    0.0711349 -0.898075   -0.838728 
O -4.76243   5.13605    0.849977  -0.0839749 -0.0581877  -0.417956 
C -2.66724   3.67471   -0.196338  -0.683879   0.261847    0.380781 
C -1.85527   2.63496   -0.519741   0.456209  -1.10987    -0.79084  
C  2.56662  -0.865665   0.72033    0.550731  -1.56717     0.393533 
C  3.3131   -2.02772    0.488766  -0.145024   1.18108    -0.688917 
H  4.71617  -5.019     -2.40919   -0.164194   0.320448    0.336474 
H  3.13827  -4.2731    -2.27348   -0.711408   0.370743   -0.230749 
H  3.79566  -5.1941    -0.892293  -0.522171  -0.595949   -0.281054 
H  5.25819  -3.5384     0.860033   0.215461  -0.374716    0.689746 
H  5.99936  -4.79934   -0.178349  -0.255855   0.844681   -0.233899 
H  6.47972  -3.03868   -0.235969   0.626644  -0.00714973 -0.270066 
H  3.79286  -1.57691   -2.84341    0.198628  -0.374598   -0.213571 
H  2.5846    0.411841  -2.38827   -0.206097  -0.154413    0.0983169
H  1.55367   1.63728    0.340248  -1.07902    1.20989     0.811263 
H -0.888133 -0.0928443 -0.358918   0.254943   0.368596    0.401303 
H -0.900589  1.74651    2.592      0.119976  -0.166756   -0.201842 
H -2.20369   3.60615    3.18558   -0.245209   0.241876   -0.303179 
H -3.27396   4.14737   -0.952238   0.114564   0.268046    0.0275843
H -1.73295   2.33464   -1.56635   -0.0579742  0.170754    0.407211 
H  2.08026  -0.739994   1.68235    0.164491  -0.00370305 -0.0553351
H  3.38681  -2.75417    1.26412    0.308005  -0.216959    0.414687 
36
Energy=-230.026530934 Properties=species:S:1:pos:R:3:forces:R:3
C -1.33515  -0.0351713  5.19035    1.67331    0.0278106 -0.43525  
N -1.60503   0.68364    3.96927   -2.04185   -0.430146   0.881609 
C -3.03086   0.595414   3.61502    0.910197  -0.223157  -0.745963 
C -0.668659  0.672631   2.9617     0.173162  -0.917973  -0.798264 
C  0.449329  1.49126    3.06805   -0.312288   0.314725  -0.521319 
C  1.31889   1.60481    2.02316    1.97174    0.0459711 -1.43102  
C  1.21389   0.813371   0.873656  -1.31422   -3.8548    -2.66262  
C  1.90458  -0.0154095 -0.367621   3.24906    5.52754    1.96968  
C  1.71049  -0.562662  -1.5723    -1.29067   -0.878004   0.720505 
C  2.64859  -0.597115  -2.67339    0.416747  -0.640099   0.513886 
C  3.83504   0.114983  -2.64901    0.41037    0.509688   0.442595 
C  4.75913   0.0571853 -3.67091    0.324195   0.600098   0.700897 
C  4.4755   -0.700194  -4.76821   -0.724859  -0.619139  -0.644741 
N  5.3171   -0.668804  -5.91633    2.07986   -0.549066  -0.662008 
O  6.31407  -1.39623   -5.94101   -1.19225    0.562586   0.298938 
O  5.05553   0.118394  -6.79673   -0.383742   0.0224083  0.033086 
C  3.28915  -1.44223   -4.83862    0.450976   0.412309  -0.619895 
C  2.42298  -1.41116   -3.79279   -1.24627   -0.142935   0.671021 
C  0.152101 -0.0624448  0.797145  -3.02406   -0.951105   2.3297   
C -0.789513 -0.156495   1.82949    0.745156   0.538838  -0.036982 
H -1.05436  -1.09814    5.03171   -0.0947217  0.267989  -0.12179  
H -2.16388  -0.0225232  5.85426   -0.584326   0.319831   0.461835 
H -0.470067  0.485203   5.60669    0.0114583 -0.300399   0.545627 
H -3.07814   0.770507   2.54883   -0.31183   -0.156404  -0.39173  
H -3.52273  -0.366894   3.86269    0.314705   0.536053  -0.0285393
H -3.50715   1.44765    4.06558   -0.490481   0.0858462  0.554354 
H  0.609839  2.14192    3.90214   -0.164876   0.0523496  0.368155 
H  2.1392    2.3153     2.09849    0.0254176 -0.136621   0.0394416
H  2.83195   0.501461  -0.136867   1.40729   -0.594     -1.28621  
H  0.827808 -1.22304   -1.70343    0.235097   0.767996  -0.367305 
H  4.08594   0.760841  -1.81779   -0.206606  -0.105263   0.048376 
H  5.6628    0.647945  -3.55258   -0.079561  -0.224768  -0.347513 
H  3.02326  -1.95209   -5.7509     0.174793  -0.205385   0.0229352
H  1.49228  -1.98823   -3.82928    0.396734   0.184842  -0.0524253
H  0.122879 -0.792889  -0.0049841 -0.867016   0.292643   0.524474 
H -1.51104  -0.939236   1.79717   -0.640657  -0.14026    0.0264667
36
Energy=-232.939592688 Properties=species:S:1:pos:R:3:forces:R:3
C  6.07047  -1.3837     2.51614  -0.952629   -0.581364   -0.990567 
N  4.86646  -0.851226   3.10514   0.367473   -0.822114    1.37783  
C  4.61844  -1.36636    4.46296   0.0577812   0.541516   -0.45358  
C  3.76365  -0.643011   2.30982  -0.798234   -0.715752   -0.382496 
C  3.73288   0.465774   1.47255  -0.318281    0.41531     0.300631 
C  2.5979    0.772201   0.780635 -0.352892    0.385121   -0.70262  
C  1.48145  -0.0716245  0.764226  1.19202     0.357092   -0.524274 
C  0.418191  0.0604509 -0.17731  -1.56566     0.299939    0.246686 
C  0.341794  0.701947  -1.34823   1.28668     1.13325     0.434134 
C -0.825443  0.866546  -2.18746  -0.731306   -0.528447    0.122743 
C -0.80564   0.616044  -3.54841   0.695687   -0.122131   -0.305788 
C -1.92864   0.723042  -4.34149   0.654618   -0.301922   -0.560605 
C -3.09723   1.13089   -3.77036  -0.589889    0.413221    0.84402  
N -4.2433    1.40906   -4.56819  -1.32515    -0.986764   -1.43366  
O -4.8882    0.463349  -5.03018   0.854679    0.748828    0.681943 
O -4.50395   2.56464   -4.81294   0.110662    0.207943    0.334987 
C -3.16896   1.39308   -2.39591  -0.443122    0.382148   -0.713265 
C -2.06078   1.22483   -1.6287    0.762444    0.0156159   1.10215  
C  1.53684  -1.21756    1.52846   0.848276   -1.06157     0.693824 
C  2.6668   -1.52659    2.29586  -0.488894    1.05199    -0.905937 
H  6.17075  -2.48271    2.64279  -0.189289    0.290652   -0.0774791
H  6.94406  -0.937334   2.92276   0.711793    0.575055    0.310403 
H  5.96292  -1.17401    1.44986   0.523208   -0.0445718  -0.0345675
H  4.58763  -0.478686   5.08     -0.398027    0.213635    0.513111 
H  3.70025  -1.96789    4.61915   0.680467    0.292233   -0.249129 
H  5.5196   -1.87987    4.7465    0.0434126  -0.619576    0.308586 
H  4.53242   1.1753     1.42635   0.491418   -0.0306761   0.164655 
H  2.5706    1.69072    0.19843  -0.0149482  -0.213662    0.0294354
H -0.452324 -0.439399   0.238337 -0.327695   -0.216464   -0.615983 
H  1.20179   1.33775   -1.64588  -0.337882   -0.774871   -0.0888058
H  0.107027  0.328559  -4.05378   0.122168   -0.00382612  0.244916 
H -1.81005   0.497455  -5.39727  -0.365475    0.124334    0.164014 
H -4.06565   1.81626   -1.97193  -0.154404   -0.204488   -0.0197622
H -2.09978   1.42169   -0.551549 -0.0278393  -0.0755787  -0.456431 
H  0.756304 -1.96425    1.4234    0.00700172  0.130548    0.187873 
H  2.72747  -2.48382    2.75885  -0.0281731  -0.274652    0.453009 
36
Energy=-230.193789771 Properties=species:S:1:pos:R:3:forces:R:3
C  6.15617  -2.88252  -0.170878  0.445279   1.128     -0.366204  
N  5.06363  -2.84527  -1.11192   1.12065   -0.357898  -1.48665   
C  5.49289  -2.60536  -2.50047  -0.573362  -0.21789    0.52671   
C  3.87539  -2.27641  -0.716202 -0.292762   0.995738  -0.0165798 
C  3.03204  -2.98903   0.127763 -0.489455  -0.0552542 -0.576122  
C  1.78923  -2.50933   0.421278 -1.93505    0.688553   1.14248   
C  1.3633   -1.23905   0.016621  1.07998    4.87609   -0.549819  
C  0.544507  0.131531  0.417017 -2.90587   -5.5549     1.46109   
C  0.175729  1.38507   0.132316  1.9347     0.333043  -0.177669  
C -1.06284   2.04396   0.486893 -0.103537  -0.692037   0.174936  
C -1.1956    3.42126   0.514773  0.5012     0.666831  -0.276484  
C -2.38728   4.04844   0.8116    1.03844    0.691228  -0.285497  
C -3.46893   3.2824    1.12994  -0.993241  -0.837365   0.693576  
N -4.66219   3.8911    1.61321  -1.34212   -0.453196  -0.446865  
O -5.66899   3.19821   1.7863    1.0757     0.295974  -0.0360704 
O -4.65648   5.09149   1.76234   0.113772   0.489429   0.225613  
C -3.38578   1.8839    1.11229  -0.328677   0.263571   0.342701  
C -2.21458   1.29234   0.761123  0.531621  -1.02157   -0.0130963 
C  2.2289   -0.491183 -0.752625  3.45904   -0.497231  -1.52084   
C  3.48766  -0.983597 -1.11903  -0.804418  -0.447366   0.39115   
H  7.14393  -2.93603  -0.676221 -0.676953   0.018616   0.237501  
H  6.09596  -3.70811   0.494341 -0.243606  -0.655423   0.678016  
H  6.09655  -1.92795   0.356119  0.515519  -0.0469032  0.610835  
H  4.94652  -3.33554  -3.08181  -0.359356   0.0346134 -0.548013  
H  5.32423  -1.59014  -2.91303   0.24807   -0.543899   0.367605  
H  6.52064  -2.91864  -2.54199   0.429237   0.320457  -0.328485  
H  3.26463  -3.9728    0.478369  0.336918  -0.234423  -0.00593232
H  1.11648  -3.12443   1.01494   0.0960745  0.114166   0.11041   
H -0.128461 -0.537196  0.946477 -1.60386    1.23613    0.97538   
H  0.953534  2.07751  -0.252352 -0.608338  -0.312198  -0.193652  
H -0.355359  4.0712    0.308477  0.158104  -0.201182  -0.052945  
H -2.3893    5.13448   0.799631 -0.366165  -0.244177   0.132887  
H -4.21166   1.2883    1.46735  -0.194249   0.103537  -0.199563  
H -2.13275   0.199946  0.738359 -0.108409   0.485869   0.012653  
H  1.99488   0.548721 -0.956705  0.499243  -0.493424  -0.532649  
H  4.17915  -0.325724 -1.59167   0.34588    0.124481  -0.470406  
36
Energy=-230.055308807 Properties=species:S:1:pos:R:3:forces:R:3
C  3.70298   -0.573224  -5.15692   1.31531     1.24463    0.176388 
N  4.09922   -1.04578   -3.85224   0.224125   -0.88845   -0.784459 
C  4.4326    -2.47953   -3.87023  -0.546038    0.847447   0.620875 
C  3.43818   -0.540804  -2.75674  -1.18699    -0.424169   0.624655 
C  3.77432    0.723204  -2.28701   0.272752   -0.398701   0.550717 
C  3.23621    1.18849   -1.12305  -1.12746     1.327      1.71843  
C  2.23341    0.496909  -0.433942 -3.9011     -3.00547    0.117506 
C  0.851196   0.525533   0.460573  3.94444     4.7495     1.53763  
C -0.0341753 -0.161676   1.19015   0.44674    -1.03378   -2.07685  
C -0.75445    0.303537   2.35569  -0.63787     0.416091   0.204478 
C -1.47881    1.48279    2.35249   0.00792342  0.536776  -0.5096   
C -2.19908    1.91702    3.44529  -0.229734    0.622415  -0.738128 
C -2.16449    1.17598    4.58888   0.259447   -0.74251    0.766776 
N -2.76408    1.65594    5.78775  -1.65917     0.89415    0.482105 
O -3.95331    1.9861     5.76683   1.13764    -0.402043  -0.33736  
O -2.06577    1.77492    6.76827   0.310487   -0.312924   0.0805313
C -1.44842   -0.0271703  4.64081  -0.0870068   0.622075   0.588613 
C -0.794257  -0.459424   3.53167   0.889935   -0.838189  -0.888849 
C  1.83519   -0.72155   -0.940966  1.02056    -2.16373   -3.01618  
C  2.41338   -1.25095   -2.10142   0.249171    0.76104    0.483547 
H  3.43824    0.505471  -5.17221   0.238579   -0.591802   0.311974 
H  2.88304   -1.10615   -5.57096  -0.782064   -0.676237  -0.432449 
H  4.61477   -0.706581  -5.74288  -0.269735    0.0708016 -0.593926 
H  4.61601   -2.74658   -2.83839  -0.150289   -0.302937   0.287664 
H  3.6627    -3.14952   -4.30345   0.380381    0.385837   0.0336247
H  5.38781   -2.5537    -4.35833   0.203613   -0.275452  -0.624375 
H  4.53775    1.32156   -2.73863   0.217727   -0.0216343 -0.357349 
H  3.57849    2.14431   -0.732372 -0.135454    0.0164993 -0.0942703
H  1.13355    1.53671    0.740236 -1.46065     0.788338   1.46942  
H -0.417703  -1.11606    0.77244   0.541082    0.0575788  0.774891 
H -1.50391    2.12464    1.48163   0.169952   -0.206643  -0.123436 
H -2.74054    2.8525     3.33895  -0.0115535  -0.225269   0.379529 
H -1.33846   -0.551341   5.57679  -0.246629   -0.0713867  0.0224697
H -0.232409  -1.39985    3.5533   -0.25305     0.356616   0.0365345
H  0.962605  -1.21183   -0.521398  0.718894   -0.508772  -0.481589 
H  1.98396   -2.12235   -2.53799   0.13602    -0.606691  -0.209533 
36
Energy=-232.905453504 Properties=species:S:1:pos:R:3:forces:R:3
C  2.14585    3.9633    2.52018   0.249725  -0.310566   0.730638  
N  1.13287    4.03953   1.49825   3.21052    1.94565    0.190841  
C  0.565406   5.30598   1.20531  -0.406891   1.15321    0.0225659 
C  0.440358   2.94208   1.12673  -0.926777  -1.98532   -1.01637   
C  0.676605   2.2993   -0.109525 -0.652533   0.674038   0.348909  
C -0.0521433  1.19804  -0.482769 -0.244316  -0.169197  -0.603656  
C -1.10921    0.691087  0.292496  0.790742   1.48549    0.634972  
C -1.92964   -0.365259 -0.156601 -0.714778  -1.39502    0.295725  
C -1.61906   -1.33645  -1.05109   0.457778   0.788778   0.180997  
C -2.41212   -2.48827  -1.35889   0.430245   0.0768577  0.17073   
C -3.70953   -2.65578  -0.894406 -0.288971  -0.735701  -0.660035  
C -4.39222   -3.83491  -1.1301    0.273299   0.0243389  0.331789  
C -3.75064   -4.87753  -1.79586   0.528787   0.499046  -0.38249   
N -4.41178   -6.13361  -1.95451   0.726379   0.242643  -0.00381025
O -5.54188   -6.23141  -1.5568   -0.93544   -0.0358168  0.251513  
O -3.77257   -7.04229  -2.43722   0.199744  -0.316625  -0.282868  
C -2.4592    -4.68269  -2.35552  -1.35037    0.149232   0.753712  
C -1.80124   -3.51204  -2.09331   0.156269  -0.13438   -0.390975  
C -1.34904    1.33934   1.53389   1.26469   -0.164975  -0.802878  
C -0.544276   2.40007   1.93731  -0.301067  -1.34403   -0.348166  
H  1.79036    3.30594   3.333     0.151822   0.397966   0.185213  
H  2.54326    4.92902   2.93009  -1.00713   -0.676981  -0.477297  
H  3.01968    3.46994   2.11068   0.437485  -0.285518  -0.220301  
H -0.261464   5.34823   1.88825  -1.01755    1.08688    0.50251   
H  1.17474    6.26759   1.29829  -0.278244  -1.6979    -0.0293067 
H  0.147728   5.25615   0.213216 -0.0849225  0.234335  -0.586546  
H  1.32002    2.77835  -0.818555  0.517425  -0.0577934 -0.0608323 
H  0.140574   0.744556 -1.4619   -0.0465898  0.180446   0.442489  
H -2.83314   -0.461589  0.453677  0.073828  -0.0873101 -0.405641  
H -0.643857  -1.31045  -1.54885  -0.370581   0.114402   0.16112   
H -4.2265    -1.84857  -0.451616 -0.300802   0.564442   0.507735  
H -5.38515   -3.9494   -0.718387  0.020929  -0.203756  -0.188075  
H -2.08113   -5.45108  -2.97858   0.457529  -0.513864  -0.252192  
H -0.802978  -3.35371  -2.49038  -0.170739  -0.0449529  0.0674473 
H -2.01147    0.923957  2.25548  -0.657606  -0.16649    0.0993687 
H -0.652614   2.70704   2.93956  -0.191892   0.708444   0.833162  
36
Energy=-231.68207153 Properties=species:S:1:pos:R:3:forces:R:3
C -4.09278    -0.372351  -5.18097    0.571224    0.0558065   -0.539285 
N -4.2794     -0.176652  -3.7655    -2.13423    -0.915948    -2.82976  
C -5.44704     0.512591  -3.34699   -0.843958    0.730997     0.333769 
C -3.23761    -0.226985  -2.90869    2.04211    -0.502684     1.60334  
C -3.03483    -1.33236   -2.05176   -0.243277    0.864784    -0.400884 
C -1.98378    -1.35792   -1.16983    0.477      -0.125809     0.883714 
C -1.09991    -0.276382  -1.01346   -2.55407     2.59797      0.573316 
C -0.389412   -0.0702672  0.27153    1.90593    -1.29836      0.451749 
C -0.410332    0.572829   1.46558   -2.23113     0.247305    -1.86558  
C  0.434039    0.533512   2.6374     0.937803   -1.37287     -0.512297 
C  1.77181     0.874291   2.49143    0.0993269   0.0168928    1.07435  
C  2.67627     0.615237   3.50475    0.00217014 -0.302608    -0.0117853
C  2.24562    -0.0377455  4.65803   -0.888094    0.000428046 -0.301834 
N  3.18782    -0.433288   5.65655    0.130671    0.856349    -0.347737 
O  2.76672    -0.831195   6.70974   -0.351363   -0.501661     0.690073 
O  4.36105    -0.268778   5.404      0.361781   -0.14184     -0.131337 
C  0.864324   -0.305937   4.85576    1.47343     0.59649     -0.532421 
C -0.00554957 -0.0534031  3.83027   -0.533239    0.302847    -0.0117444
C -1.30572     0.836418  -1.8726    -0.241577   -1.5162      -0.207386 
C -2.32273     0.810199  -2.82156    1.23967    -0.571076     0.432919 
H -3.62054     0.534736  -5.59732   -0.338297   -0.0314916   -0.464258 
H -4.98013    -0.680267  -5.79448    0.40193     0.604046     1.03663  
H -3.37456    -1.16916   -5.33568    0.285562   -0.305941     0.0675719
H -5.0955      1.07899   -2.50586   -0.372607    0.845596     0.638712 
H -6.03795     1.20228   -4.03965    1.22632    -0.970335     0.398697 
H -6.11298    -0.240506  -2.95897   -0.983367   -0.188513     0.151705 
H -3.80264    -2.07574   -1.98804   -0.00694935 -0.448428    -0.270413 
H -1.87646    -2.21993   -0.501314  -0.0322875   0.35477     -0.192374 
H  0.380632   -0.823344   0.0767879  0.873662    0.105292     1.11789  
H -1.26489     1.21205    1.71174   -0.175686    0.00429467  -0.546744 
H  2.09273     1.43034    1.65314    0.216061    0.184156    -0.831069 
H  3.71794     0.854214   3.34248   -0.0123852  -0.0564525    0.268071 
H  0.572727   -0.663861   5.80888   -0.309352   -0.46266      0.487309 
H -1.06164    -0.275112   3.95182    0.168984   -0.0220652   -0.0629776
H -0.590899    1.62153   -1.94106    0.255221    0.517676     0.432605 
H -2.2998      1.57642   -3.54464   -0.416983    0.849245    -0.582538 
36
Energy=-231.448916504 Properties=species:S:1:pos:R:3:forces:R:3
C -6.88744  -1.47003   -0.470507  -0.203619    0.657899  -0.0410049  
N -5.81562  -1.4647     0.49337   -0.625459   -0.819753  -0.55938    
C -6.06756  -1.25374    1.87641   -0.823898   -0.400712   1.19937    
C -4.54188  -1.22068    0.119155   2.67142    -0.0211416 -1.17959    
C -3.58436  -2.25612    0.0279103 -0.343607    0.828774   0.341938   
C -2.28742  -1.9881    -0.331622   1.55312     0.0631013  0.0847042  
C -1.81859  -0.682543  -0.557753  -0.469559    3.38194    1.66407    
C -0.437114 -0.123772  -0.383502   0.808975   -2.36059   -1.23743    
C  0.220974  1.04793   -0.19961   -1.20173     1.12377    2.05892    
C  1.6452    1.38039    0.0942239 -1.05685    -2.30876   -2.01947    
C  2.21922   2.63703   -0.0415046  0.26887    -0.442025   0.4511     
C  3.58039   2.76802   -0.246543   0.00632828 -0.239903  -0.0315916  
C  4.36894   1.62535   -0.366613  -0.669711   -0.573898   0.43719    
N  5.7579    1.73949   -0.679451  -0.318513   -0.198683  -0.413629   
O  6.35411   2.68571   -0.238905   0.384333    0.737556   0.380435   
O  6.23965   0.905625  -1.4142     0.0313225  -0.40213   -0.000305532
C  3.80763   0.340417  -0.136649   0.385781    1.51731   -0.108409   
C  2.45573   0.239518   0.0484864  0.680537   -0.298949   0.367119   
C -2.78042   0.358927  -0.462737  -0.985459   -1.53415   -0.510608   
C -4.11027   0.0610325 -0.18293    1.13829     0.0778064 -0.838002   
H -7.51015  -0.577235  -0.285267  -0.388397   -0.356844  -0.0638229  
H -7.5234   -2.38861   -0.572179   0.561767    0.531841   0.774638   
H -6.46639  -1.32874   -1.45916    0.298234    0.0192383 -0.183849   
H -6.38259  -2.2443     2.14369   -0.348366   -0.635671   1.45833    
H -5.29325  -0.892015   2.63418   -0.53728    -0.386669  -1.77923    
H -6.9377   -0.621588   1.94296   -0.441986    0.650421   0.4557     
H -3.8456   -3.22625    0.397784  -0.165842   -0.387477  -0.309972   
H -1.56702  -2.81365   -0.363243  -0.20815     0.277358   0.00914542 
H  0.132182 -1.03969   -0.570614   0.948006    0.330776   0.162914   
H -0.339901  1.92759    0.133662  -0.558761   -0.124627  -0.691956   
H  1.64274   3.50731    0.117203  -0.611757    0.703672  -0.194654   
H  3.98929   3.75826   -0.390578   0.186474   -0.151079   0.0467848  
H  4.47732  -0.4787    -0.0904353  0.309478   -0.669095  -0.176358   
H  2.00341  -0.735975   0.200402   0.182809    0.250551  -0.054037   
H -2.55566   1.34949   -0.779465   0.402786    0.473734   0.177834   
H -4.79773   0.848791  -0.314427  -0.859592    0.686398   0.323104   
36
Energy=-232.33176003 Properties=species:S:1:pos:R:3:forces:R:3
C -4.8875    -1.22337    4.10939  -0.582795    0.300294    0.679113 
N -3.45525   -1.39542    4.10033  -1.75751    -0.219125    0.887711 
C -2.71091   -1.393      5.30993   0.170393   -0.0756853   0.60968  
C -2.77842   -1.0921     2.97255   1.50606     0.257741   -2.65401  
C -2.26957   -2.09769    2.1198    0.11615     0.768947    0.914688 
C -1.56343   -1.7729     0.988855  0.99595     0.235822   -0.941153 
C -1.24436   -0.446699   0.650009 -1.31683     0.360284    2.11786  
C -0.438106   0.0920224 -0.400229  0.47835    -0.134247   -1.99237  
C -0.77426    0.121735  -1.71396  -0.0808035   0.900014    2.57673  
C  0.0881985  0.771317  -2.67602  -0.573154   -0.655786   -1.12666  
C  0.761999   1.98372   -2.61998   0.259409   -0.7943     -0.17691  
C  1.44818    2.45654   -3.72342  -0.43302     0.0411451  -0.476028 
C  1.41813    1.73063   -4.91256  -0.58455    -0.802211    0.64244  
N  2.01354    2.25405   -6.10103   0.242301    0.625963    0.302517 
O  2.86324    1.59452   -6.63759   0.338805   -0.673225   -0.469558 
O  1.67888    3.36293   -6.45553  -0.214952    0.119173    0.0719878
C  0.811036   0.446559  -4.95264   0.809094    1.46797     0.267262 
C  0.126153   0.010906  -3.85117   0.258231   -0.0862184  -0.504827 
C -1.75303    0.564234   1.50912  -0.692661   -1.54207    -0.077177 
C -2.54105    0.222354   2.60351   0.398253    0.0385622  -1.27597  
H -5.3796    -2.21156    4.08717  -0.00546519  0.258857   -0.387131 
H -5.36168   -0.522459   3.37287   0.86021    -0.759413    0.179574 
H -5.1346    -0.799046   5.0756   -0.289194    0.180412    0.402684 
H -1.74681   -1.72071    4.97079   0.858297   -0.00306971  0.320598 
H -2.57849   -0.478325   5.98109  -0.492857   -0.509805   -1.05633  
H -3.12381   -2.19613    5.89788  -0.113672   -0.223764    0.764815 
H -2.30481   -3.11456    2.45284  -0.369698   -0.3431     -0.109692 
H -1.15999   -2.58121    0.36808  -0.18119     0.34345     0.154028 
H  0.513164   0.525529  -0.075924 -0.229056   -0.167121   -0.205315 
H -1.7852    -0.175716  -2.01226   0.681534   -0.215903   -0.0766597
H  0.848306   2.50482   -1.7057   -0.185973    0.497508    0.727194 
H  1.92666    3.42379   -3.66012   0.0707109  -0.101351   -0.185746 
H  0.947357  -0.125606  -5.83333  -0.154866   -0.420928   -0.60538  
H -0.366604  -0.956609  -3.87019   0.0763523   0.213732   -0.0275708
H -1.70487    1.59286    1.24141   0.442699    0.482973   -0.140947 
H -3.0379     1.01903    3.08195  -0.304566    0.634474    0.870544 
36
Energy=-231.809788753 Properties=species:S:1:pos:R:3:forces:R:3
C  1.60212    1.36051   4.92157   0.238063   0.992497  -0.131089 
N  1.8175     0.432913  3.83862   0.968993   0.52957    2.0649   
C  3.1357     0.11112   3.41644   0.785158  -0.426798   0.0953853
C  0.842718   0.197879  2.93498  -2.33368   -0.8082    -1.55903  
C  0.0757437 -0.988821  2.96312   0.735592   0.657193  -0.438519 
C -0.896179  -1.2232    2.02313  -0.78218   -0.746318  -1.35409  
C -1.13816   -0.348781  0.949697  1.25563    2.38682   -1.31725  
C -1.7613    -0.476485 -0.393791 -1.42133   -1.78596    0.223484 
C -2.38565    0.383414 -1.23672   1.4627     1.8286    -0.298044 
C -2.96484    0.277886 -2.60208   0.138189  -2.38735    1.92543  
C -4.06132    1.02029  -3.01877   0.420704  -0.180483  -0.659263 
C -4.85754    0.57319  -4.05709   0.0872494 -0.163812   0.169448 
C -4.5817    -0.656136 -4.65257   0.709358  -0.153995   0.480463 
N -5.47203   -1.19371  -5.63214   0.378397   0.8646    -0.130354 
O -5.26462   -2.30295  -6.04621   0.0997607 -0.896912  -0.132664 
O -6.34388   -0.459495 -6.04213  -0.463965   0.152214  -0.0180343
C -3.41011   -1.37727  -4.29711  -1.06836    1.07874   -0.300708 
C -2.64944   -0.919406 -3.25604   0.226278  -0.266255  -0.556825 
C -0.364775   0.842755  0.919393 -0.128609  -0.496925   1.98774  
C  0.555615   1.10645   1.92879  -1.12407   -0.190442  -0.51273  
H  2.57612    1.81925   5.16661  -0.44844   -0.294207   0.28708  
H  1.0736     1.02071   5.85097   0.652677  -0.475696  -0.801934 
H  0.9867     2.1708    4.54825  -0.354413   0.540491  -0.0395749
H  3.0544    -0.954086  3.31334   0.767108  -0.89459   -0.597504 
H  3.64826    0.537021  2.48881  -1.11313    0.05092    0.835321 
H  3.76359    0.29412   4.27286   0.595851   0.0971756  0.108449 
H  0.372141  -1.77181   3.63041  -0.230352  -0.0772264  0.476236 
H -1.45019   -2.16826   2.06094   0.129927   0.345044  -0.0067666
H -1.78939   -1.55111  -0.599724 -0.40108    0.0848754 -0.453747 
H -2.22995    1.4602   -1.11117  -0.376297  -0.0843158  0.975085 
H -4.23642    1.98288  -2.6217   -0.285025   0.656128   0.613778 
H -5.72804    1.1536   -4.32889   0.0363581 -0.179187  -0.171317 
H -3.16782   -2.22549  -4.88312   0.143783  -0.718712  -0.167946 
H -1.7641    -1.46981  -2.95193  -0.220071   0.0960693 -0.0451838
H -0.594318   1.63374   0.245817  0.0616618  0.0917592 -0.57472  
H  0.952177   2.08256   1.94898   0.857556   0.774695   0.0244948
36
Energy=-231.943150316 Properties=species:S:1:pos:R:3:forces:R:3
C -6.79864   0.804953    0.363763  -0.86542    -0.485977   0.322181 
N -6.04455   0.0412316  -0.600323   0.299032    1.13845    0.522851 
C -6.599    -1.02304    -1.36239   -1.1521     -0.361568  -0.678444 
C -4.69972   0.00487931 -0.490336   3.05642     0.468954  -0.0206271
C -3.86451   0.748141   -1.3548    -0.431646   -0.941823   0.239277 
C -2.49823   0.68229    -1.24484    1.02678    -0.114248  -0.265355 
C -1.85212  -0.167576   -0.330681  -2.26217    -0.332662   0.0402623
C -0.458856 -0.387958   -0.187258   2.11469     0.421199   0.168756 
C  0.478358  0.578587   -0.0223558 -0.963741    0.38194    2.45204  
C  1.82666   0.349542    0.565126  -0.556187   -0.163574  -2.53474  
C  2.56066   1.00108     1.54686   -0.159484   -0.563622  -0.269396 
C  3.93338   0.848778    1.61351   -0.0340448  -0.0475735 -0.322153 
C  4.58478   0.0743221   0.655487  -0.776548   -0.182253  -0.378666 
N  6.0123    0.0201713   0.634035  -0.373779   -0.438377   0.697302 
O  6.5613   -0.283187   -0.391365   0.248336   -0.102475  -0.809069 
O  6.5807    0.214383    1.68594    0.226805    0.324708   0.31898  
C  3.83479  -0.669877   -0.294614   0.684565    0.8188     1.16414  
C  2.47975  -0.487789   -0.34756    0.773185   -0.766722   0.126001 
C -2.69174  -0.917446    0.536227  -0.332767    1.29622   -0.774791 
C -4.07393  -0.773325    0.470454   1.36357     0.370638   0.108932 
H -7.5508    1.41281    -0.169092   0.371612    0.188602   0.181301 
H -6.26125   1.41733     1.13499    0.0958557  -0.547584  -1.32294  
H -7.36596   0.0867018   0.944231  -0.565867   -0.261647   0.573112 
H -6.94227  -0.464918   -2.21244   -0.601394   -0.499552  -1.40058  
H -6.02169  -1.93883    -1.7266    -0.0897638   1.54722    1.03183  
H -7.47672  -1.35585    -0.833214  -0.522957   -0.658493   0.181728 
H -4.30876   1.2369     -2.19738   -0.162276    0.486401  -0.0103851
H -1.88368   1.25093    -1.95228   -0.17441    -0.199469   0.327777 
H -0.167312 -1.44071    -0.118439   0.00501429  0.334229   0.168251 
H  0.158578  1.62307     0.0567524 -0.0752817  -0.320726  -0.265354 
H  2.0699    1.53192     2.31645   -0.461755    0.684554   0.436894 
H  4.47995   1.40325     2.3634     0.142485   -0.177577  -0.0940568
H  4.3669   -1.35722    -0.89959    0.284062   -0.312043  -0.642664 
H  1.89128  -1.02777    -1.08334    0.217925    0.15218    0.113743 
H -2.29321  -1.45383     1.36419    0.433186   -0.497755   0.156193 
H -4.62175  -1.20749     1.25903   -0.781946   -0.638369   0.457658 
36
Energy=-231.627287668 Properties=species:S:1:pos:R:3:forces:R:3
C  1.30098   1.47569   -5.01861  -0.203142   0.036344   -0.715192 
N  0.58088   0.310494  -4.56781   1.09717    0.40281     0.140213 
C -0.284741 -0.444409  -5.40528  -0.24686   -0.476638   -1.46227  
C  0.325823  0.178001  -3.24895  -0.0809476 -0.345616    3.12316  
C  1.02534  -0.752931  -2.44811  -0.899009   0.361782   -0.50254  
C  0.738036 -0.891777  -1.11345  -0.6267    -0.714717    1.43893  
C -0.29962  -0.182581  -0.484374 -2.21569    1.67499    -0.879701 
C -1.11605  -0.375674   0.742384  1.63817   -0.894909    0.81035  
C -1.77236   0.459411   1.58599  -0.260377  -1.48716    -3.0763   
C -2.44819  -0.0771314  2.76533   0.38441    1.19001     0.728952 
C -3.60802  -0.815529   2.95675   0.866595   0.040646    0.114692 
C -4.10956  -1.01654    4.22955   0.100732   0.362295    0.278645 
C -3.46964  -0.42957    5.31945   0.639696   0.33096    -0.866804 
N -4.05822  -0.524578   6.61776   0.476611  -0.687144    0.257337 
O -4.21215   0.480112   7.25946  -0.0395963  0.680596    0.123261 
O -4.30399  -1.64054    7.01963  -0.327304  -0.286082   -0.0581963
C -2.23308   0.248065   5.14418  -1.56731   -0.777019    0.139824 
C -1.76859   0.445487   3.87243   0.0712326 -0.170561    0.590457 
C -1.00522   0.750961  -1.29024   1.90873   -0.133093   -0.819844 
C -0.643682  0.94268   -2.61993   0.161248   0.0555883   1.33119  
H  2.32163   1.48235   -4.59743  -0.5597     0.0937696   0.18631  
H  0.813113  2.47939   -4.90385   0.125881  -0.667821    0.417757 
H  1.43066   1.36516   -6.08896   0.0936573 -0.0688386  -0.381315 
H  0.453448 -0.913754  -6.02713  -0.124254  -1.11343    -1.09607  
H -1.01869  -1.23749   -5.0352    1.29918    1.41396     0.312278 
H -0.817255  0.255419  -6.02807  -0.852459   0.162171   -0.473918 
H  1.66936  -1.45866   -2.9312    0.51632    0.0645217  -0.0441904
H  1.28221  -1.64486   -0.531877 -0.162258   0.29209    -0.149663 
H -0.990662 -1.42867    1.01347  -0.300812   0.170402    0.567578 
H -2.02508   1.4695     1.24639   0.401573  -0.230417    0.623978 
H -4.05909  -1.32076    2.1467   -0.467528  -0.156369   -0.772983 
H -5.03741  -1.55996    4.34051   0.105059   0.00973141  0.19939  
H -1.71453   0.542359   6.01944   0.364712   0.461158    0.485963 
H -0.838385  0.983354   3.71533  -0.192759  -0.0899317   0.0570306
H -1.6873    1.44631   -0.862088 -0.554761  -0.0292761   0.216708 
H -1.07537   1.77514   -3.10067  -0.569509   0.525183   -0.84502  
36
Energy=-231.474900163 Properties=species:S:1:pos:R:3:forces:R:3
C -5.59512    2.34501      3.12804   -0.31026     0.183408     0.694405 
N -4.73402    1.18775      3.12471   -1.48884    -0.000700066  0.0716908
C -4.37564    0.475017     4.29902   -0.519405    0.107079     0.997002 
C -3.92543    0.991862     2.06178    1.19254    -0.838766    -2.63935  
C -4.19983   -0.000973159  1.09417    0.568503    0.423623     0.679163 
C -3.35531   -0.203111     0.0315799  0.818028   -0.652376    -0.915013 
C -2.14869    0.501207    -0.121453   2.56269     0.385772     2.91467  
C -0.92657   -0.0161453   -0.814978  -1.19979    -0.64833     -2.32185  
C  0.416171  -0.176358    -0.709383  -0.12159    -0.292162     2.48002  
C  1.46324   -0.885345    -1.48488   -2.45282     0.932801    -1.51397  
C  2.70706   -0.318793    -1.72779    0.0851701  -0.856323    -0.0350561
C  3.47054   -0.736847    -2.80217   -0.250572    0.0398254   -0.232414 
C  2.96124   -1.69866     -3.67249   -0.807034   -0.137757     0.568144 
N  3.67307   -2.05391     -4.85916    0.513529    0.3988       0.485361 
O  3.65365   -3.20546     -5.20332   -0.313614   -0.830075    -0.348451 
O  4.3165    -1.18479     -5.40497    0.0388371   0.31033     -0.10461  
C  1.73265   -2.35002     -3.38042    1.52963     0.661444     0.104092 
C  0.991163  -1.90534     -2.31998   -0.039408   -0.512944    -0.0614155
C -1.87104    1.4971       0.853185  -1.68922    -0.279541    -0.22729  
C -2.78021    1.74957      1.87554    0.305611    0.131877    -1.38153  
H -6.60906    2.05796      2.79834    0.244101    0.279089    -0.293087 
H -5.25475    3.28031      2.6104     0.0601794  -1.17801     -0.0414928
H -5.70124    2.64019      4.16548   -0.192447    0.272247     0.415799 
H -4.75399    1.14814      5.04444   -0.164852   -0.207712     1.27603  
H -4.76398   -0.577051     4.51574    0.131459    1.13727     -0.825458 
H -3.30244    0.47403      4.39619    0.619414   -0.348472     0.0940777
H -4.98871   -0.698181     1.28852   -0.471927    0.0429937   -0.18455  
H -3.58689   -1.00207     -0.682236   0.114953    0.254244     0.22937  
H -1.43604   -0.317923    -1.73551    0.976417   -0.554008    -0.743696 
H  0.897583  -0.0141799    0.260877  -0.47028     0.862241     0.172883 
H  3.12962    0.358181    -1.03638    0.156451    0.799753     0.447111 
H  4.41545   -0.245801    -2.98803   -0.00941787 -0.192687    -0.145627 
H  1.46623   -3.1752      -3.98843   -0.39768    -0.427798    -0.474737 
H  0.0371095 -2.37275     -2.0951     0.14892     0.172847    -0.0817579
H -1.07207    2.18802      0.725403   0.69232    -0.0373414   -0.0240877
H -2.60564    2.61902      2.44478    0.140394    0.599356     0.965622 
36
Energy=-231.83758872 Properties=species:S:1:pos:R:3:forces:R:3
C -6.23263   -2.65589    0.39764  -0.388226   0.162917   -0.388484 
N -5.31169   -2.22034    1.4167   -0.803404  -0.577998   -0.0515172
C -5.77249   -1.83362    2.70467  -0.840266  -0.263583    1.27677  
C -4.10737   -1.70987    1.08347   2.7771     0.584519   -1.05087  
C -2.91311   -2.44066    1.27587  -0.836363   0.785961    0.348574 
C -1.69443   -1.89844    0.953408  1.37494    0.736744    0.119176 
C -1.55146   -0.580078   0.487685 -2.36303    0.0527681   0.0668992
C -0.41746    0.274735   0.234179  2.14634   -0.22284    -0.942778 
C  0.259788   0.388748  -0.935483 -2.84799    1.30354     1.11523  
C  1.29101    1.42334   -1.10696   0.908754  -1.36894    -0.466279 
C  1.29197    2.73258   -1.56841   0.202038  -0.548331    0.595789 
C  2.48244    3.37277   -1.8598    0.216908  -0.334482   -0.327106 
C  3.68356    2.67734   -1.73487  -0.535281  -0.794943    0.376873 
N  4.91251    3.27338   -2.15389  -0.515307   0.630056    0.24962  
O  5.92751    2.90625   -1.62486   0.733948  -0.496765    0.232113 
O  4.84663    4.1701    -2.96559  -0.0779702  0.110301   -0.309607 
C  3.70005    1.37113   -1.1758   -0.161505   1.5642     -0.474215 
C  2.50659    0.756439  -0.911402  0.748787   0.22455     0.251171 
C -2.75184    0.155912   0.297413 -0.0476692 -1.78913    -0.0488151
C -3.98491   -0.438353   0.546282  1.19554    0.12996    -0.512556 
H -6.08441   -2.04925   -0.512956 -0.395728   0.00927087  0.19731  
H -7.31923   -2.70942    0.671526  1.05365    0.575472    0.115661 
H -5.98103   -3.67093    0.112896  0.184814  -0.503712   -0.0871436
H -5.86464   -2.80588    3.14979  -0.325347  -0.430322    1.54169  
H -5.20748   -1.14759    3.42212  -0.219657  -0.816151   -1.6568   
H -6.77263   -1.45292    2.57818  -0.592099   0.57842     0.321211 
H -2.95993   -3.35883    1.82447  -0.041237  -0.469144   -0.216616 
H -0.788465  -2.48525    1.1441   -0.303565   0.222816   -0.157462 
H -0.0828429  0.840051   1.10966   0.0283449 -0.0919495  -0.304664 
H -0.162803  -0.0579886 -1.84174   0.449494  -0.0594862   0.371253 
H  0.394753   3.28841   -1.59945  -0.823333   0.312666   -0.245801 
H  2.44621    4.37731   -2.25742   0.232123  -0.0463473   0.0744973
H  4.64729    0.948159  -0.962709  0.595726  -0.475184   -0.0277409
H  2.49683   -0.251648  -0.507767  0.0310169  0.190713   -0.131558 
H -2.75161    1.09323   -0.206066  0.24841    0.619821    0.0553599
H -4.83009    0.0915258  0.206651 -1.00995    0.494613    0.0908011
36
Energy=-231.970888148 Properties=species:S:1:pos:R:3:forces:R:3
C -6.36706   -1.16658   2.42734   -0.0686105 -0.505091   -0.0400991
N -5.84106   -0.314319  1.39079   -1.36706    1.21623     1.82619  
C -6.71394    0.336938  0.480676  -1.09937    0.179168   -0.010973 
C -4.54846   -0.392384  1.00988    2.82376    0.270684   -0.131062 
C -3.60334    0.587984  1.38795   -0.556429  -0.30373    -0.62652  
C -2.2978     0.506466  0.973111   0.118198   0.529795   -0.253875 
C -1.841     -0.498289  0.102926  -2.17091    1.37458    -0.101556 
C -0.550843  -0.304964 -0.473619   2.72642   -1.13853     0.0612595
C  0.294215   0.747571 -0.607102  -1.68439    0.811361    1.36024  
C  1.72967    0.939191 -0.822325  -0.0430392 -2.31578    -0.608951 
C  2.17771    1.19639  -2.1108     0.861074   0.293037    0.502848 
C  3.50792    1.01275  -2.44065    0.156497  -0.101068    0.135935 
C  4.39027    0.518357 -1.48203   -0.681205   0.260293    0.820963 
N  5.74383    0.226156 -1.83217   -0.219895  -0.466639    0.0308752
O  6.28635    0.953509 -2.62053    0.311843   0.57461    -0.554546 
O  6.24664   -0.767706 -1.35603    0.0334922 -0.104216    0.362587 
C  3.96259    0.341227 -0.138632   0.291972   0.41403    -1.70639  
C  2.63776    0.515339  0.155617  -0.271856   0.20105     0.357731 
C -2.79195   -1.48211  -0.279965   0.638603   0.783412    1.27245  
C -4.08957   -1.434     0.219441   1.385     -0.0415104   0.167229 
H -6.89652   -2.00426   1.94037   -0.399516   0.0730093   0.36736  
H -6.99735   -0.708776  3.23464    0.280919   0.0943248  -1.06464  
H -5.53987   -1.61909   2.96182    0.352512  -0.00268208  0.0263362
H -7.55345   -0.331116  0.509455  -1.26053    0.101159   -0.443098 
H -7.08112    1.40421   0.655967   0.734149  -1.06643     0.273154 
H -6.29885    0.272944 -0.511692   0.20449    0.263718   -0.469371 
H -3.95576    1.47762   1.8681    -0.0612089  0.0772452   0.533815 
H -1.60113    1.30147   1.26311   -0.264715  -0.398298   -0.071806 
H -0.168065  -1.32359  -0.591474   0.682022   0.244527   -0.734168 
H -0.0576036  1.7504   -0.342483  -0.748587  -0.118003   -0.157548 
H  1.53332    1.63614  -2.82233   -0.672536   0.0245061  -0.617172 
H  3.81578    1.18125  -3.46307    0.223758  -0.0240481   0.125896 
H  4.70614    0.109867  0.579138   0.318499  -0.378254    0.557143 
H  2.28581    0.35997   1.17112    0.0176251 -0.0498651  -0.197313 
H -2.49695   -2.36502  -0.795218   0.27806   -0.213556   -0.637023 
H -4.68173   -2.28909   0.0502213 -0.869034  -0.559031   -0.355913 
36
Energy=-233.052139241 Properties=species:S:1:pos:R:3:forces:R:3
C -6.41534  -1.15557  -2.07156  -0.37474   -0.561402  -0.190651   
N -5.21094  -0.773023 -2.73787  -2.08007   -1.14669   -2.11808    
C -5.25889  -0.576855 -4.1745    0.204552   1.03718   -0.0698504  
C -4.08486  -0.498056 -2.03325   2.06536    0.645717   1.36066    
C -3.19969  -1.50058  -1.58895   0.580971   0.987727   0.131723   
C -2.07788  -1.20319  -0.818191 -0.0548927  0.364582  -0.210317   
C -1.76697   0.125602 -0.441571 -0.404986  -0.564157  -0.666849   
C -0.604382  0.525842  0.30853  -0.974152  -0.426398  -0.373592   
C  0.089737 -0.26076   1.11009   1.10862   -0.928747   0.995933   
C  1.30395   0.168263  1.79098  -0.0785376 -0.149285   0.220541   
C  1.95445   1.37145   1.4863    0.164308  -0.289826   0.536675   
C  3.05977   1.77038   2.19883   0.620461  -0.154932  -0.0111807  
C  3.62307   0.944854  3.17479  -0.745443  -0.699536  -0.128232   
N  4.78869   1.31384   3.89643  -0.374306   0.735223   0.169598   
O  5.24723   2.43086   3.73835   0.0299248 -0.0945397 -0.263277   
O  5.20177   0.51789   4.70373   0.537092  -0.471918   0.385459   
C  2.99411  -0.270749  3.50487  -0.299464   0.222619  -0.534383   
C  1.8517   -0.63227   2.8058   -0.167841  -0.13565    0.516566   
C -2.62013   1.11291  -0.923153 -0.372326   0.0747372 -0.296493   
C -3.73109   0.820741 -1.69344  -0.485358  -0.328901   0.640651   
H -6.79021  -0.352617 -1.48041  -0.648768   1.05542    0.445312   
H -6.16489  -1.91175  -1.36536   0.0328437 -1.08439    0.691131   
H -7.24586  -1.53301  -2.71531   0.983404   0.349021   0.161418   
H -6.22152  -0.78838  -4.70381   0.844713  -0.197131   0.955575   
H -5.04855   0.477299 -4.32613  -0.119948   0.66524   -0.497627   
H -4.41727  -1.07114  -4.65151  -0.0751577 -0.58011   -0.195513   
H -3.3242   -2.48434  -1.9589   -0.267017  -0.811217   0.000299923
H -1.37201  -1.99019  -0.57826  -0.19721    0.029209   0.0692033  
H -0.345909  1.54655   0.282095  0.122959   0.985527  -0.352642   
H -0.231464 -1.28234   1.3123    0.168787   0.200718  -0.145524   
H  1.58348   2.00175   0.71804  -0.174409   0.372247  -0.441183   
H  3.58279   2.6859    1.97127  -0.0833434  0.130131  -0.0233968  
H  3.39695  -0.904738  4.28605  -0.0376395  0.16773   -0.146493   
H  1.28592  -1.51788   3.11249   0.406767   0.214365  -0.196458   
H -2.42208   2.14332  -0.684204  0.0255568  0.178903   0.105382   
H -4.47031   1.59268  -1.83264   0.11929    0.208531  -0.52439    
36
Energy=-232.445164384 Properties=species:S:1:pos:R:3:forces:R:3
C -6.60007   0.574681  -2.09406   -0.643895    0.0785894   0.352643 
N -5.93618   0.982728  -0.896083  -0.93653     0.90653     0.535371 
C -6.63595   1.63158    0.19957   -1.14102    -0.615303   -0.699223 
C -4.63388   0.652627  -0.708418   2.92839    -0.917453    0.377668 
C -3.57095   1.4155    -1.23202    0.395605   -0.785022    0.747309 
C -2.24138   1.02949   -1.07641   -0.00113388 -0.244821    0.604985 
C -1.88786  -0.151696  -0.380701  -0.730096    1.44952     0.875434 
C -0.549796 -0.503944   0.0819017 -0.210314    0.29145    -1.5515   
C  0.490903  0.288528   0.260725   0.234621    0.842341   -1.11687  
C  1.85785  -0.201171   0.445951   0.745756   -0.342446    1.10908  
C  2.78757  -0.56501   -0.537359  -0.61328     0.292989    0.697797 
C  4.05583  -0.963677  -0.189291   0.686546   -0.541156    0.617622 
C  4.4206   -1.11321    1.15081   -1.42905     0.814497    0.634579 
N  5.71479  -1.51996    1.57316    0.634853   -1.19649    -0.711384 
O  5.8176   -2.60056    2.12516   -0.256785    0.433409    0.25695  
O  6.65097  -0.835428   1.24012    0.261516    0.44631     0.0343362
C  3.5098   -0.756369   2.1634    -0.0357685  -0.180926   -0.628835 
C  2.25043  -0.310789   1.78931    0.203742    0.406472    0.244163 
C -2.94035  -0.873608   0.172202  -0.398508   -0.120292   -0.188998 
C -4.26069  -0.48926    0.024155  -0.0812532  -0.267848   -1.04061  
H -5.91063   0.433343  -2.8937     0.809589   -0.351729   -0.382547 
H -7.19334   1.40481   -2.39765   -0.988924    0.653279   -0.428729 
H -7.25608  -0.326858  -2.03475    0.388456    0.290736    0.333433 
H -6.67594   2.74946    0.217351   0.555204   -0.701901   -0.187412 
H -7.65624   1.28851    0.0588818 -0.625591    0.242362    0.155704 
H -6.36498   1.22053    1.16796    0.542029    0.229156    0.0631987
H -3.78621   2.36767   -1.6409    -0.168079    0.563753   -0.631095 
H -1.45123   1.69227   -1.41047   -0.0961362  -0.137451   -0.156032 
H -0.370642 -1.54043    0.027479   0.152134   -1.21038     0.442182 
H  0.399361  1.36947    0.156472  -0.05337    -0.139285    0.228675 
H  2.53     -0.510592  -1.56489   -0.232266    0.0804145  -0.632766 
H  4.78165  -1.26073   -0.929862  -0.029779    0.121852   -0.174431 
H  3.79052  -0.83041    3.20752   -0.0277773  -0.00970847 -0.190069 
H  1.56218   0.0708474  2.55032    0.253026   -0.385217   -0.237616 
H -2.72973  -1.77053    0.728288   0.0882686  -0.16269     0.1153   
H -5.02876  -1.2051     0.267749  -0.180178    0.166464    0.531674 
36
Energy=-231.406171106 Properties=species:S:1:pos:R:3:forces:R:3
C -6.90164   0.311811   0.805728  -0.703034  -0.220365   -0.264245 
N -6.07573   0.439887  -0.352867  -2.00114   -0.0292298  -1.58723  
C -6.60781   1.03817   -1.56393   -0.364074   0.917442    0.629205 
C -4.76663   0.0863405 -0.315277   2.66806   -0.811241    0.302011 
C -4.33096  -1.24341   -0.482406   1.05314    0.854549   -0.0558803
C -2.98652  -1.59531   -0.384443   1.24677    0.239869   -0.144396 
C -1.98498  -0.632325  -0.112831   0.520264   3.26716    -0.059622 
C -0.479115 -0.411916  -0.0382001 -1.53408   -3.76329    -0.689072 
C  0.460262  0.502121   0.120397  -0.729478   0.758267   -0.66948  
C  1.88182   0.167106   0.149959   0.768332  -0.098441    0.455301 
C  2.59774  -0.519029  -0.840152  -0.364443   0.377918    0.661442 
C  3.94544  -0.747752  -0.698882   0.673611  -0.268741    0.577949 
C  4.61619  -0.39363    0.474144  -1.33093    0.883967   -0.164473 
N  6.00571  -0.643282   0.628705   0.943324   0.509952    0.37299  
O  6.81965   0.070055   0.0704564 -0.584971  -0.299978   -0.168071 
O  6.29055  -1.51036    1.41799    0.18462   -0.522529    0.244878 
C  3.9259    0.296903   1.48848    0.02296   -0.395119   -0.522987 
C  2.57621   0.559919   1.30506    0.0907944  0.563055   -0.0656112
C -2.41857   0.684028   0.0046828 -2.02809    0.66314     0.0164392
C -3.75199   1.0367    -0.0980688 -0.460119  -0.138119    0.86354  
H -6.65167   1.05394    1.52787    0.053527   1.10877     0.723521 
H -6.6556   -0.610925   1.27613   -0.0274518 -1.11194     0.44197  
H -8.00553   0.342287   0.641001   0.943997  -0.00444798 -0.352041 
H -7.4973    0.551909  -2.03715    0.83351   -0.161622    0.425728 
H -6.93008   2.02318   -1.24088   -0.583962   0.625382   -0.217746 
H -5.83026   1.25516   -2.29091    0.0876156 -0.57704    -0.0720113
H -5.02924  -1.96546   -0.815859  -0.512204  -0.647558    0.0844017
H -2.68305  -2.61042   -0.613913  -0.0777545 -0.0411242   0.18943  
H -0.170823 -1.40265   -0.219157   1.62842   -1.39495     0.0734733
H  0.214583  1.56369    0.14044    0.25643   -0.113981    0.443066 
H  2.11096  -0.846368  -1.72391   -0.388847  -0.143272   -0.539019 
H  4.51178  -1.28564   -1.44282   -0.0917741  0.0585517  -0.203843 
H  4.44083   0.612306   2.38839   -0.0748823 -0.0769744  -0.160127 
H  2.04234   1.18447    2.02852    0.245447  -0.438998   -0.124214 
H -1.6986    1.46147    0.192511  -0.249492   0.0966249   0.0606049
H -4.04467   2.01974    0.2331    -0.114088   0.334315   -0.505875 
36
Energy=-232.620593687 Properties=species:S:1:pos:R:3:forces:R:3
C -2.82638    -5.23223   1.75927    -0.464468  -0.228231    0.519871  
N -3.44375    -3.94522   1.82861    -1.2875    -0.394023    0.301495  
C -4.71569    -3.73438   2.49782     0.439023  -1.14278     0.712456  
C -2.77902    -2.85873   1.3619      1.62613    2.38539    -0.952244  
C -2.78678    -2.48591   0.00288702  0.444814   0.90657     0.589691  
C -2.05212    -1.39919  -0.466456   -0.123826   0.229779    0.501776  
C -1.25864    -0.609594  0.40021    -1.49256   -0.236565   -0.0561967 
C -0.629161    0.640826  0.0310716   0.322836  -1.30492    -0.486564  
C -0.731555    1.25267  -1.13435     0.377465  -0.286393   -1.00119   
C  0.0819683   2.41467  -1.48415    -0.163285   1.0811     -0.199688  
C  1.4816      2.4792   -1.50695    -0.908679   0.0597155   0.00382178
C  2.12375     3.63461  -1.88276     0.129946   1.14163     0.178024  
C  1.40522     4.80137  -2.15423    -1.56901   -0.89984     0.0962361 
N  2.01154     6.03008  -2.5285      1.55986    0.347352    0.281696  
O  2.54158     6.68707  -1.65076    -0.384605  -0.132929   -0.0757437 
O  2.07238     6.29298  -3.70455    -0.379164   0.120866   -0.336065  
C -0.00227981  4.77045  -2.1399      0.491879  -0.421487    0.102175  
C -0.631511    3.58057  -1.80411    -0.202942  -0.00199863 -0.559737  
C -1.29353    -0.956564  1.74668    -0.0105565 -0.325288    0.196685  
C -2.02678    -2.03131   2.21593     0.620267  -0.71713    -0.392733  
H -2.08805    -5.27037   0.992355    0.761164   0.345079   -0.469015  
H -3.58459    -5.90424   1.43251    -0.722448  -1.04915    -0.0633637 
H -2.3762     -5.63534   2.69814    -0.247463   0.504122   -0.200442  
H -5.6538     -3.95463   1.92947     0.816895   0.361326   -0.0835563 
H -4.67581    -4.44721   3.31559    -0.477966  -0.384775    0.4129    
H -4.76496    -2.77469   3.00451    -0.0137907  0.31806    -0.499946  
H -3.46761    -2.9673   -0.648947   -0.254692  -0.582455   -0.580979  
H -2.16064    -1.08846  -1.49935     0.112922  -0.238477    0.0728718 
H  0.119341    0.973584  0.693166    0.474898   0.555269    0.957227  
H -1.36425     0.852291 -1.92624    -0.0868119  0.377003    0.2447    
H  2.06161     1.62626  -1.25959     0.295373  -0.597039    0.120724  
H  3.19978     3.70909  -1.89382     0.0825005 -0.192717   -0.0521519 
H -0.574991    5.65715  -2.38533     0.11321   -0.145768    0.0503021 
H -1.72021     3.50085  -1.88683     0.424591   0.183202    0.244469  
H -0.72436    -0.379654  2.45469     0.130673   0.137503    0.108401  
H -1.82693    -2.38596   3.21393    -0.434662   0.227994    0.314089  
36
Energy=-231.689465745 Properties=species:S:1:pos:R:3:forces:R:3
C -6.30047   0.605089   2.51514  -0.345623   -0.261932   -0.392036 
N -5.24716   1.54856    2.30633  -1.77877     0.881341    0.912381 
C -5.2305    2.77254    3.08572   0.82223    -0.0501994  -0.0186379
C -4.23056   1.23184    1.46587   2.14118    -0.604357   -1.49611  
C -4.3262    1.37199    0.066873  1.24858    -0.224411    0.373245 
C -3.29166   0.98839   -0.783738  1.18072    -0.153312   -0.252216 
C -2.08635   0.437859  -0.285413  1.60248    -0.638769    2.63287  
C -0.697948 -0.0375555 -0.683173 -2.6912      1.55495    -2.74965  
C  0.379598 -0.65312   -0.232595  0.0944566   0.385192    0.933453 
C  1.50032  -0.994214  -1.10312   0.346454   -0.40497    -0.157506 
C  2.05597  -0.161582  -2.08374  -0.113527   -0.568676    0.30388  
C  3.13016  -0.580113  -2.83175   0.14518    -0.581784   -0.614713 
C  3.63232  -1.87758   -2.70642  -0.31511    -0.202408    1.50766  
N  4.75383  -2.3223    -3.45732  -0.313755   -0.849855   -0.239939 
O  5.48731  -3.17789   -2.99586  -0.175784    0.370519    0.209368 
O  4.82146  -1.9074    -4.58834   0.414406    0.542738   -0.704319 
C  3.09629  -2.73944   -1.73066  -0.181643    0.571742   -0.0259507
C  2.04305  -2.2802    -0.95332   0.366468   -0.129815    0.479678 
C -1.98251   0.346216   1.09857  -1.50853     0.424302    1.42185  
C -3.00582   0.731883   1.94535  -0.550587   -0.634289    0.0684912
H -7.08662   1.06862    3.06454  -0.786535    0.566425    0.159373 
H -5.91905  -0.139735   3.17318   0.263935   -1.32504     0.547513 
H -6.74712   0.0976996  1.62649   0.589234    0.614154    0.269331 
H -5.64414   2.76413    4.12514   0.0405249  -0.444274   -1.04755  
H -4.18304   3.04412    3.17265   0.387711    0.0876553   0.294974 
H -5.64935   3.57839    2.48961  -0.638513    0.305523    0.127275 
H -5.15271   1.89876   -0.332545 -0.729059    0.0683018  -0.38911  
H -3.36671   1.20105   -1.84409  -0.13931    -0.17678     0.0059776
H -0.692446  0.285593  -1.68562   0.857502   -0.170425   -1.88045  
H  0.50668  -0.859467   0.829929  0.00830288 -0.533437   -0.296243 
H  1.66923   0.813538  -2.24088  -0.253597    0.623858    0.0122412
H  3.56371   0.0400335 -3.60049   0.0383967   0.175483    0.0613306
H  3.49984  -3.73602   -1.59481  -0.0278404   0.197525   -0.0742229
H  1.67818  -2.88946   -0.120175  0.0373054   0.071362   -0.512724 
H -1.08085  -0.0473251  1.5347   -0.192717    0.00995647  0.195776 
H -2.95758   0.419829   2.97589   0.157036    0.503702    0.334718 
36
Energy=-232.505771434 Properties=species:S:1:pos:R:3:forces:R:3
C -6.64443   1.41027    0.0574402   -0.474369  -0.354223   -0.534985 
N -6.11161   0.0847998  0.0124541   -0.799194  -0.798446    0.329204 
C -6.91705  -1.09261   -0.272793    -1.07455    0.941728    0.218517 
C -4.768    -0.0910746  0.0754254    3.18312   -0.191366   -0.100352 
C -4.06131  -0.136224   1.29384      0.597876  -0.582067   -1.00256  
C -2.67439  -0.261187   1.33612      0.581125  -0.275773   -0.588988 
C -1.90075  -0.351306   0.153944    -1.2806     0.693525   -0.208418 
C -0.458298 -0.368044  -0.0926942   -0.311581  -0.174656    1.1899   
C  0.432717  0.603629  -0.0220743   -0.0120837  0.660067   -0.485825 
C  1.86813   0.347371  -0.0864659    0.663659   0.181674    0.0799103
C  2.5021   -0.532789  -0.973615    -0.0619084  0.472673    0.528099 
C  3.86867  -0.677317  -0.960456     0.68973   -0.395606    0.572845 
C  4.65131  -0.0306537 -0.000973081 -1.02907    0.694157    0.605809 
N  6.06137  -0.178497   0.0762506    0.310401  -0.528537   -1.01807  
O  6.54008  -1.25625   -0.227517    -0.172608  -0.00372564  0.150311 
O  6.71115   0.803626   0.339196     0.228863   0.396863    0.472211 
C  4.04535   0.860413   0.905135    -0.350079  -0.294869   -0.441814 
C  2.66963   1.02804    0.843607     0.107135   0.628621   -0.11635  
C -2.61039  -0.352478  -1.04231     -0.643146  -0.0483383  -0.067767 
C -3.98772  -0.23451   -1.08666     -0.126437   0.810479    0.286432 
H -6.13873   2.00772    0.779977     0.827671   0.418561    0.449477 
H -7.63346   1.31168    0.4387      -1.17815    0.128336    0.110122 
H -6.68921   1.98295   -0.899994     0.188597  -0.5088      0.206282 
H -6.67803  -2.07194    0.212326     0.500892   1.15037    -0.390777 
H -7.88197  -0.782853   0.116379    -0.619777  -0.373537    0.247127 
H -7.10029  -1.20228   -1.33796      0.350789  -0.477166   -0.431573 
H -4.61222  -0.204871   2.19491     -0.357993   0.285334    0.702981 
H -2.17946  -0.388222   2.29222     -0.0193628  0.263662   -0.0558374
H -0.105313 -1.34101   -0.287882     0.522088  -1.19539    -0.062645 
H  0.124477  1.64854    0.00682562   0.103785  -0.234455    0.535976 
H  1.93465  -1.07813   -1.68476     -0.403629  -0.247962   -0.478398 
H  4.37458  -1.35941   -1.62552     -0.0519637  0.00297311 -0.166563 
H  4.64338   1.39896    1.63095     -0.0634956 -0.134524   -0.148424 
H  2.18803   1.79034    1.46443      0.233045  -0.459609   -0.0441934
H -2.07576  -0.437586  -1.97236      0.131196   0.0526027  -0.16154  
H -4.44803  -0.0064048 -2.03418     -0.189982  -0.502575   -0.180121 
36
Energy=-232.201839378 Properties=species:S:1:pos:R:3:forces:R:3
C -0.63531    -2.14539    5.17368   0.0266436  -0.00493872  0.80291   
N -1.0187     -0.812431   4.8309   -0.113243    1.06767     1.74649   
C -1.11518     0.245234   5.82408   0.331926   -1.10998     0.854213  
C -1.17124    -0.4554     3.53112  -0.15356     0.615719   -2.99875   
C -2.36199    -0.683176   2.81264   0.743349    0.969855   -0.467624  
C -2.48019    -0.360509   1.46251   0.453386    0.521587   -0.523577  
C -1.40774     0.216224   0.740419  0.556661   -0.774608    1.23019   
C -1.23839     0.534252  -0.675066 -1.23939    -0.347708   -0.241145  
C -1.1075     -0.27264   -1.71181  -0.0736066  -1.30674     0.115562  
C -1.24478     0.0715632 -3.1248    0.509561    1.0544     -0.865812  
C -2.49048     0.244747  -3.74276   0.819622    0.0751336   0.208896  
C -2.57497     0.733041  -5.02456   0.300819   -0.276355   -1.13451   
C -1.42487     0.974342  -5.77977   1.05872    -0.313331    1.3649    
N -1.4493      1.45524   -7.11589  -1.31513     0.0397626  -0.813109  
O -1.91374     0.722622  -7.97061   0.26103    -0.0232654   0.252003  
O -1.11793     2.59934   -7.30869   0.505918    0.249041    0.02683   
C -0.157656    0.810101  -5.18865  -0.6508     -0.116918    0.148036  
C -0.0957421   0.361536  -3.87738   0.205321    0.2523      0.277319  
C -0.252436    0.479974   1.46864   0.047111   -0.0406153   0.667726  
C -0.134732    0.166017   2.81047   0.00665176 -0.891022    0.00807789
H -0.138834   -2.62685    4.36348   0.72521    -0.098903   -0.745874  
H -1.53395    -2.70118    5.30331  -0.947674   -0.978318    0.566694  
H -0.00833332 -2.26683    6.08954  -0.378913    0.500808   -0.623071  
H -2.08672     0.782418   5.9623    0.629456   -0.489323   -0.713709  
H -0.93342    -0.304858   6.74215  -0.211367    0.121095    0.587815  
H -0.27568     0.932917   5.77399  -0.056793    0.567527   -0.39622   
H -3.22348    -0.988037   3.34655  -0.568872   -0.540705    0.289294  
H -3.44156    -0.462866   0.972094  0.134543   -0.236913   -0.0219621 
H -1.296       1.56855   -0.865504 -0.288038    1.23462    -0.317253  
H -0.873015   -1.32835   -1.57694  -0.351302   -0.0178631   0.255977  
H -3.38499     0.0255451 -3.21651  -0.510589   -0.0778752   0.428362  
H -3.52306     0.860779  -5.52285  -0.144156    0.0480401   0.132794  
H  0.743772    1.02953   -5.74879  -0.171465   -0.0238313   0.0897089 
H  0.869271    0.325424  -3.36171  -0.332353   -0.160131   -0.336782  
H  0.588926    0.93533    0.975865  0.160854    0.0228909  -0.133368  
H  0.849135    0.176503   3.25048   0.0304662   0.488891    0.278972  
36
Energy=-231.617980432 Properties=species:S:1:pos:R:3:forces:R:3
C -6.56226   1.56872  -1.27323  -0.321997   -0.354906    -0.518866  
N -5.42708   1.35764  -2.11483  -0.221779   -0.0199565   -1.30592   
C -5.35693   1.88708  -3.46839  -1.36839    -0.0569016   -0.0459613 
C -4.30832   0.766456 -1.6259    2.3394     -1.16922      1.32113   
C -4.17263  -0.631579 -1.51163   1.21604     0.595047     0.147787  
C -3.03817  -1.21791  -0.954681  1.22299    -0.0196727    0.178312  
C -1.95884  -0.437605 -0.474731  0.837285    2.76471      0.566478  
C -0.574516 -0.520594  0.137971 -1.75642    -3.27895     -0.933447  
C  0.291216  0.166987  0.859626  0.629913    2.03942     -0.0882974 
C  1.58856  -0.300648  1.364    -0.460643   -1.14963      0.0385433 
C  2.80084   0.393621  1.47354  -0.719786   -0.359302     0.0968983 
C  3.88249  -0.179344  2.09829   0.530045   -0.656607     0.103239  
C  3.83577  -1.50026   2.55028  -1.54876    -0.313315    -0.00111563
N  4.91902  -2.13869   3.21233   0.957907    0.00721726  -0.890938  
O  5.22131  -3.265     2.86157  -0.483184    0.000627806  0.259574  
O  5.56347  -1.47153   3.98402   0.191118    0.3105       0.578765  
C  2.63288  -2.22567   2.45507   0.111028    0.486987    -0.409242  
C  1.53854  -1.61162   1.8636    0.0383965  -0.430429     0.512967  
C -2.08146   0.938722 -0.63375  -1.54287     1.01907     -0.699333  
C -3.20412   1.52284  -1.19177  -0.604379    0.0409854    0.555484  
H -6.78515   2.60923  -1.22426  -0.456472    1.11442     -0.184782  
H -6.28165   1.30952  -0.279584  0.19925    -0.527501     0.786058  
H -7.50116   1.02191  -1.53034   0.606606    0.0975222   -0.201102  
H -4.61891   1.48493  -4.20676  -0.300393    0.188252     1.34898   
H -6.34177   1.62578  -3.84294  -0.35968    -0.100422    -0.758782  
H -5.37194   2.97331  -3.46132   0.578834    0.423597    -0.079145  
H -4.89554  -1.24883  -1.97698  -0.656616   -0.504827    -0.00426576
H -2.93211  -2.29663  -0.972765 -0.155698    0.0127401    0.19704   
H -0.308609 -1.50104  -0.140193  1.18449    -1.57392      0.154734  
H  0.155215  1.23389   1.03542  -0.220638   -0.0724624    0.21952   
H  2.88842   1.38181   1.09812  -0.00747155  0.648143    -0.249008  
H  4.82823   0.332758  2.18096  -0.0309234   0.188146     0.0336307 
H  2.56912  -3.23844   2.83548   0.0710964   0.184689    -0.0470086 
H  0.565606 -2.11342   1.87114   0.53493     0.0679606   -0.0896851 
H -1.28313   1.5807   -0.304216 -0.16594     0.149016    -0.0538409 
H -3.33722   2.58559  -1.07121   0.132709    0.248963    -0.538399  
36
Energy=-232.401370573 Properties=species:S:1:pos:R:3:forces:R:3
C -5.69174   2.66621   -2.18931  -0.520464    0.17651   -0.513498 
N -4.56884   2.13469   -2.89464  -0.46571     0.553771  -2.36795  
C -4.31683   2.45293   -4.29097  -1.16377     0.701535   0.165145 
C -3.62043   1.41507   -2.24437   1.98173    -1.46861    1.72151  
C -3.75609   0.0373662 -1.98076   1.2642      0.452323  -0.003972 
C -2.79664  -0.672504  -1.26208   1.00425     0.0481946  0.20418  
C -1.63131  -0.0453324 -0.759237 -0.724797    1.38233    0.19278  
C -0.502974 -0.433578   0.112313 -1.17824    -1.37458   -0.985381 
C -0.291764 -0.357144   1.41331  -0.0682832   0.38726    0.815794 
C  0.773188 -1.0975     2.07716   0.279982    0.29175    0.250264 
C  1.74358  -1.83681    1.38766   0.0219729   0.108487   0.648878 
C  2.7506   -2.478      2.06836   0.0303921  -0.601314   0.357491 
C  2.77791  -2.49451    3.46488  -0.918711    0.638931   0.0928668
N  3.78059  -3.18297    4.19718   0.669375    0.290698  -0.540299 
O  4.63007  -3.80223    3.58246  -0.232825   -0.120963  -0.0551906
O  3.78391  -3.03064    5.39414  -0.00829875 -0.214303   0.721123 
C  1.81733  -1.76184    4.18788  -0.171255   -0.0236986 -0.630309 
C  0.8371   -1.08232    3.47945   0.149657    0.479093   0.313109 
C -1.48343   1.30373   -1.06378  -0.564156    0.509251  -0.474549 
C -2.43166   2.00923   -1.78216  -0.745003    0.0805183  0.474082 
H -5.38355   3.16234   -1.29846   0.465281    0.819485   0.762257 
H -6.27038   1.84056   -1.84763  -1.04864    -0.828792   0.284045 
H -6.35988   3.35524   -2.7598    0.812199   -0.601493   0.122047 
H -4.23919   1.62466   -5.03897   0.196509    0.268197   1.01497  
H -5.2085    3.01691   -4.54654  -0.261605    0.0544176 -0.577497 
H -3.51851   3.18039   -4.40785   0.651861   -0.220924  -0.109199 
H -4.54311  -0.491627  -2.45077  -0.74437    -0.374448  -0.0401338
H -2.8918   -1.7479    -1.16378  -0.145623    0.112125   0.215818 
H  0.209819 -0.94703   -0.468758  0.846411   -0.850266  -0.577818 
H -0.893203  0.297849   2.04334  -0.141579   -0.468301  -0.051621 
H  1.72651  -1.88719    0.328278  0.0764413  -0.0184877 -0.594399 
H  3.49901  -3.0632     1.55755   0.0738031   0.0707673 -0.128759 
H  1.84724  -1.7333     5.27083   0.037476   -0.0431442 -0.217828 
H  0.143481 -0.422464   4.01044   0.174945   -0.460167  -0.107643 
H -0.607488  1.8281    -0.723443  0.121887    0.107714   0.119058 
H -2.37384   3.08551   -1.78      0.244961    0.13614   -0.499369 
36
Energy=-231.79031935 Properties=species:S:1:pos:R:3:forces:R:3
C  2.54122    3.13257   3.00066    -0.226078   0.158707   0.687752 
N  1.47524    3.53778   2.13995     1.56733    1.92489    1.12398  
C  1.47042    4.90891   1.66547    -0.204118  -0.201057  -0.866336 
C  0.561416   2.63628   1.70134    -1.75563   -1.68918   -1.00175  
C -0.548929   2.2392    2.47298    -0.146198  -0.352343  -1.26846  
C -1.44564    1.27013   2.02826    -0.600047  -0.531817  -0.901884 
C -1.28858    0.633283  0.773692    1.7811    -0.284267  -2.19092  
C -1.91441   -0.386191 -0.154374   -1.66202    1.37046    3.40149  
C -1.60705   -1.25554  -1.09926     0.691358  -0.0973281 -0.59953  
C -2.55719   -2.24666  -1.58715    -0.0188465 -0.0303496 -0.31934  
C -3.91333   -2.25634  -1.23439     0.349077  -0.391954  -0.406093 
C -4.76818   -3.19359  -1.76296    -0.0781152 -0.865785   0.0953322
C -4.29288   -4.21907  -2.5838      1.12185    1.04207   -0.498321 
N -5.17159   -5.18639  -3.14132     0.309854  -0.818239  -0.48187  
O -5.22182   -5.34102  -4.34819     0.122285   0.417682   0.36901  
O -5.7295    -5.89705  -2.34155    -0.715354  -0.213422   0.432633 
C -2.93551   -4.23832  -2.95717    -0.376777   0.393153   0.291263 
C -2.09898   -3.25463  -2.45016     0.193267   0.160239  -0.429319 
C -0.216657   1.06445  -0.00069177  1.40184    1.25388    0.476936 
C  0.67148    2.03056   0.436098    0.560535  -0.294137   0.499371 
H  3.4702     3.20303   2.48416     1.09212    0.376676  -0.448523 
H  2.4234     2.09274   3.19595    -0.247492  -0.900276   0.453624 
H  2.64208    3.66703   3.97576    -0.366144  -0.0737525 -0.575093 
H  2.42157    5.49646   1.70627    -0.705714  -0.922921   0.41613  
H  1.18796    4.85132   0.618868    0.0843026  0.177174  -0.578992 
H  0.642468   5.44655   2.11893     0.089493   0.461922   0.512285 
H -0.773412   2.78362   3.35239    -0.0277527  0.116647   0.822237 
H -2.33762    1.06282   2.60843     0.167431  -0.133844   0.138517 
H -2.92004   -0.336171  0.154755   -1.63997   -0.735696   0.202245 
H -0.62964   -1.24063  -1.58107    -0.0762954 -0.422426   0.286471 
H -4.30083   -1.52168  -0.574671   -0.27008    0.430281   0.303827 
H -5.81221   -3.22659  -1.49386    -0.0738485  0.187723   0.0175257
H -2.55871   -5.00512  -3.62388    -0.106613   0.137968   0.104534 
H -1.06602   -3.18506  -2.806      -0.360613  -0.26437    0.261839 
H -0.0590302  0.628796 -0.971991    0.178671   0.102813   0.0062524
H  1.59946    2.14724  -0.0995752  -0.0528192  0.510883  -0.33683  
36
Energy=-232.796737584 Properties=species:S:1:pos:R:3:forces:R:3
C  4.05493   1.86866   -1.64235   -0.245556  -0.676953 -2.82718  
N  3.42442   1.52306   -0.443331   2.02352    1.34784   1.98582  
C  4.436     0.955846   0.445014  -1.66322   -1.91069   0.207463 
C  2.12751   1.06009   -0.398244  -0.81006   -0.813843  0.100151 
C  1.16339   1.65432    0.449046   0.0233113 -0.626281 -0.189378 
C -0.159023  1.2356     0.425426   0.594659   0.254275  0.630727 
C -0.529423  0.109475  -0.308669   0.0730705  0.815938  0.296534 
C -1.82581  -0.466894  -0.246361  -0.3637    -1.1687    0.106861 
C -2.96252   0.155057   0.072657  -0.105436   0.767442  0.179449 
C -4.23531  -0.465379   0.305233  -0.171294  -0.574619  0.0138889
C -4.33105  -1.82867    0.651834  -0.482599   0.356708 -0.258067 
C -5.53567  -2.43516    0.899072  -0.750892   0.201463 -0.250736 
C -6.72     -1.66126    0.825216   1.15325    0.833668  0.499512 
N -7.96458  -2.26692    1.13958    0.899472  -1.13221  -0.561419 
O -7.9547   -3.50108    1.18032   -0.610472   1.05237   0.221627 
O -8.9136   -1.53726    1.27392   -0.753132  -0.107918  0.261984 
C -6.6407   -0.268394   0.601964   0.684237  -0.619494 -0.0950274
C -5.39676   0.287051   0.270568  -1.51952    0.466588  0.112498 
C  0.435609 -0.501268  -1.06317    1.36778   -1.31795  -1.16679  
C  1.7527   -0.0712561 -1.15223   -1.76362    1.75474   0.934671 
H  3.55304   1.3434    -2.48956    0.373899   0.149761  0.0388362
H  5.13587   1.67729   -1.752     -0.502185  -0.230547  0.516897 
H  3.90796   2.89903   -1.8368    -0.0715921  1.41299  -0.275815 
H  4.63035  -0.0159656 -0.0099787  0.77365   -0.584114 -0.10918  
H  5.3984    1.42179    0.613547  -0.542349   0.734336 -0.049052 
H  3.89393   0.656612   1.33624    0.351719   0.474085  0.762775 
H  1.43241   2.39232    1.18598    0.264411   0.255462 -0.267801 
H -0.853411  1.71816    1.11219    0.0639958 -0.153117 -0.334225 
H -1.80048  -1.55229   -0.434087  -0.299584   0.512591 -0.02134  
H -2.96558   1.24376    0.201028   0.091881  -0.377259 -0.136505 
H -3.4259   -2.37246    0.672305   0.58811   -0.594008  0.220398 
H -5.64729  -3.49461    1.1425     0.20361    0.434553 -0.127788 
H -7.53212   0.339681   0.722019   0.184468  -0.17031  -0.314038 
H -5.38237   1.3375    -0.0426885  0.152212  -0.418426  0.330081 
H  0.224068 -1.42411   -1.61931   -0.263782   0.390182  0.222335 
H  2.37125  -0.473491  -1.88582    1.05172   -0.738554 -0.658161 
36
Energy=-232.718826159 Properties=species:S:1:pos:R:3:forces:R:3
C -6.35506  -2.38507   1.19727     0.718844   -0.330168   2.89286  
N -5.80299  -1.60691   0.174542   -1.25802    -0.966603  -1.38419  
C -6.33586  -2.15863  -1.08065     0.215749    3.26958   -0.702397 
C -4.47954  -1.22492   0.204969    1.84796    -0.123733  -0.146107 
C -4.09987   0.126558  0.032111    0.247926   -0.602933  -0.0449876
C -2.77247   0.512929  0.14794    -0.774439    0.181761  -0.539415 
C -1.76676  -0.445322  0.268514   -0.555735    0.892627  -0.0675039
C -0.390618 -0.102889  0.170851    1.24819    -0.741698  -0.0889789
C  0.159763  1.1003    0.344346   -0.621909    1.17467    0.42194  
C  1.52136   1.51132   0.142132    0.737915   -0.899939  -0.208509 
C  2.53451   0.531381  0.17549     0.210303    0.689398  -0.104472 
C  3.85201   0.836975 -0.0500595   0.559147    0.755079  -0.0986537
C  4.20301   2.1768   -0.347825   -1.55419    -0.0720277 -0.407226 
N  5.55472   2.50688  -0.62898     0.187587   -1.55525   -0.369985 
O  6.17483   1.63543  -1.24619    -0.0714663   1.09306    0.53665  
O  5.98408   3.54878  -0.203345    0.352221    0.346481  -0.225471 
C  3.19361   3.15217  -0.508953    0.0705296  -0.896853   0.553431 
C  1.87341   2.80977  -0.184049    0.521869    1.1761    -0.20157  
C -2.1479   -1.75706   0.355923   -0.102729   -2.13998   -0.0135083
C -3.4652   -2.19533   0.340374    0.403053    2.64905    0.503625 
H -6.00035  -2.00828   2.1861     -0.0264861  -0.257381  -0.415669 
H -6.20528  -3.47803   1.20699     0.323035    0.0543859 -0.33112  
H -7.40122  -2.22211   1.20432    -1.27305     0.0998946 -0.0780702
H -5.90794  -1.44836  -1.78889     0.202972   -0.167409  -0.794893 
H -6.2094   -3.14449  -1.50938     0.19421    -0.420453   0.92587  
H -7.35716  -1.79621  -1.02357    -0.643554   -0.872911  -0.292199 
H -4.80778   0.882035 -0.264881   -0.340724   -0.114919   0.30999  
H -2.53725   1.56447  -0.0120877   0.0365262  -0.340434   0.159858 
H  0.221562 -0.979173 -0.0962222  -0.0277922   0.556323   0.0702211
H -0.467728  1.94125   0.661883   -0.0630793  -0.338741  -0.221671 
H  2.23109  -0.449187  0.424177    0.00997523 -0.817217   0.147894 
H  4.66445   0.107593 -0.00430469 -0.434419    0.197346   0.0451401
H  3.45689   4.12722  -0.907398   -0.0844603  -0.143614   0.363668 
H  1.13235   3.61754  -0.173519    0.182597   -0.481378  -0.211121 
H -1.40464  -2.56432   0.395565   -0.00416954  0.508527   0.0818653
H -3.67708  -3.1809    0.597875   -0.434396   -1.36064   -0.065288 
36
Energy=-232.668954209 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63781   0.610229 -1.74265   -1.70377   -0.0701514  -1.29462  
N -6.03789   0.190452 -0.549191  -1.28616   -2.47098     0.512139 
C -6.85961   0.548281  0.604479   2.00254    1.27962     0.197071 
C -4.66416   0.196542 -0.44338    1.27131    0.288144    0.577041 
C -3.9512   -0.961591 -0.054873   0.195205   0.670749    0.0988346
C -2.56407  -0.968917 -0.0325408 -0.544113  -0.271773    0.512331 
C -1.84913   0.212112 -0.228143  -0.600558  -0.71029    -0.289338 
C -0.440947  0.314351 -0.0743374  1.02368    0.42063     0.70054  
C  0.450942 -0.665583 -0.232314  -1.17426   -0.173618    0.20837  
C  1.82628  -0.577884  0.174174   1.29064   -0.091302    0.133674 
C  2.24567  -0.532775  1.51951   -0.0528178  0.207668   -0.779884 
C  3.57112  -0.503002  1.86932    0.80573    0.225127   -0.490519 
C  4.55044  -0.541004  0.846332  -1.335     -0.806882   -0.470261 
N  5.92521  -0.570171  1.19819   -0.628802   0.497205    1.32701  
O  6.15799  -0.486294  2.40802    0.475311  -0.208341   -1.20386  
O  6.72617  -0.612057  0.299421   0.699634  -0.132381    0.0292296
C  4.15864  -0.710999 -0.500444  -0.42028    0.270432    0.768156 
C  2.79342  -0.649597 -0.813666   1.41489   -0.10459    -0.650164 
C -2.56116   1.34238  -0.526621  -0.830021   1.95632    -0.307127 
C -3.94278   1.38978  -0.654853   1.02985   -2.41581    -0.0992632
H -7.70192   0.276051 -1.70318    0.520605  -0.00304578 -0.204837 
H -6.24972   0.302619 -2.72848    0.393761  -0.332199    0.800851 
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H -0.138316  1.31146   0.283644   0.219104  -0.543561   -0.199759 
H  0.127776 -1.63019  -0.640808   0.146889   0.366672    0.0921899
H  1.48236  -0.482151  2.24767   -0.52704   -0.0469859   0.740091 
H  3.92937  -0.439918  2.89977   -0.319237  -0.00545637 -0.394607 
H  4.91574  -0.914947 -1.25145   -0.180219   0.325557    0.123647 
H  2.52115  -0.63501  -1.87547   -0.0269647 -0.233894    0.530666 
H -2.06453   2.31549  -0.636582   0.135093  -0.510844   -0.016712 
H -4.3875    2.23675  -1.06403   -0.770316   1.19287    -0.168462 
36
Energy=-231.971730743 Properties=species:S:1:pos:R:3:forces:R:3
C -6.74889   1.12458    0.326711 -1.56091    0.256283   1.6055   
N -6.05605   0.187222  -0.447596 -1.97619    0.402686  -2.23646  
C -6.89805  -0.987411  -0.661384  2.22489   -1.16368    0.561165 
C -4.68828   0.0566857 -0.345047  1.20902   -0.599579   0.113129 
C -3.85242   0.158208  -1.48151  -0.0167619 -0.49059    0.754048 
C -2.47169   0.109031  -1.3557    0.357072  -0.461223  -0.253444 
C -1.8858   -0.210618  -0.131452 -0.334525   0.9303     0.852873 
C -0.510666 -0.32017    0.349672  0.876419  -1.08542   -1.88138  
C  0.459236  0.594953   0.299328 -0.732833   0.780536  -0.973449 
C  1.86132   0.2936     0.140156  0.873967   0.140181   1.06999  
C  2.71444   0.953858  -0.767637 -0.391944  -0.364749   0.531526 
C  4.06855   0.738866  -0.783687  0.505586  -0.880413   0.249605 
C  4.63061  -0.159118   0.156908 -1.29832    0.5217     0.0453922
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O  6.49679  -0.732634   1.22855   0.308417   0.0307958 -1.1948   
O  6.64739  -0.0930007 -0.857839  0.453146  -0.190526  -0.164067 
C  3.81544  -0.737601   1.15544  -0.173131   0.328173  -0.81501  
C  2.42765  -0.554571   1.07621   1.29381   -1.04685    0.696703 
C -2.71599  -0.382965   0.943092 -1.67258   -0.56114    1.72271  
C -4.09757  -0.253604   0.897412  1.11029    0.914519  -2.04779  
H -7.56346   0.572569   0.853317  0.122868   0.552237  -0.0569254
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H -6.33676  -1.60142   -1.35824  -0.514207  -0.147706  -0.787242 
H -4.25395   0.202261  -2.47997  -0.28293    0.316459   0.0885052
H -1.87928   0.175403  -2.26748   0.0386975  0.151891   0.346576 
H -0.281073 -1.3919     0.46217   0.396761   0.442731   0.0663253
H  0.197289  1.65783    0.240725 -0.032372  -0.369862  -0.408226 
H  2.25022   1.59618   -1.46573  -0.212205   0.698937  -0.574422 
H  4.7536    1.2124    -1.49124  -0.433722  -0.146457   0.198188 
H  4.28157  -1.28009    1.97227  -0.14822   -0.0915246 -0.345229 
H  1.80398  -1.13034    1.76996   0.218527   0.542266  -0.203804 
H -2.32413  -0.690957   1.92149   0.150064   0.254941  -0.439087 
H -4.6352   -0.215471   1.78739  -0.922213  -0.321442   1.09296  
36
Energy=-232.585595028 Properties=species:S:1:pos:R:3:forces:R:3
C -4.23985    3.99712  -2.76094   -2.27267     0.740289  -0.171568 
N -2.95408    3.96773  -2.20744   -0.586441    1.64473    0.517162 
C -2.08053    4.79847  -3.03594    2.14206    -1.5814     1.2434   
C -2.49306    2.80262  -1.63445    0.993306   -1.11976    0.169014 
C -1.97999    2.78394  -0.316518   0.152392   -0.393469  -0.576402 
C -1.59654    1.5919    0.280723   0.318049    0.714299   0.0294953
C -1.54975    0.413333 -0.462928  -0.361222    0.627906   0.458639 
C -1.0459    -0.820782  0.0283606  0.972542   -0.764512  -0.272325 
C -1.0489    -1.2311    1.29813   -0.363649    0.405832   0.616863 
C -0.35791   -2.37014   1.83126    0.404266   -0.501577  -0.291963 
C  0.692332  -2.98088   1.11583   -0.376995   -0.213444   0.498801 
C  1.38303   -4.05668   1.61148   -0.269559   -0.763003   0.641508 
C  1.0446    -4.55633   2.89321   -0.286965    1.63227   -0.307417 
N  1.8055    -5.62998   3.42538   -0.674437   -0.959977  -0.921391 
O  1.90404   -6.6255    2.7014     0.342145    0.938618   0.893155 
O  2.2175    -5.49833   4.54966    0.371914   -0.36708    0.406701 
C  0.0817795 -3.8863    3.68076    0.415416    0.0338847 -0.868475 
C -0.655076  -2.8463    3.09668    0.00245901 -0.763901   1.26597  
C -1.97689    0.466011 -1.76229   -0.421659   -0.18024   -2.16433  
C -2.45939    1.60919  -2.38512    0.0987687   0.0823662  2.62294  
H -4.6532     5.01758  -2.57827   -0.0363203  -0.432766   0.0727941
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H -2.41442    5.44215  -3.83963   -0.712201   -0.0345014  0.637482 
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H -1.80148    3.69075   0.236565  -0.401852    0.192456  -0.0888831
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H -0.540136  -1.40155  -0.759598  -0.333029    0.0249363  0.495182 
H -1.60588   -0.659608  2.04975    0.140346   -0.114933  -0.362243 
H  0.895015  -2.59094   0.155473   0.449588    0.209034  -0.693645 
H  2.18253   -4.57021   1.07181   -0.375621    0.307587   0.0706284
H -0.0422901 -4.16938   4.72156   -0.188408   -0.0871385 -0.330183 
H -1.49489   -2.43996   3.67234    0.476932    0.029686  -0.270532 
H -1.9131    -0.412089 -2.41845   -0.00835158  0.097752   0.517453 
H -2.93519    1.52484  -3.30657   -0.320924    0.129105  -1.40435  
36
Energy=-229.326669383 Properties=species:S:1:pos:R:3:forces:R:3
C -5.96232   1.3027    -2.9318    0.92262   -0.983028  -2.02443   
N -5.35023   1.88751   -1.81898  -1.17317    2.74922    2.09199   
C -5.11696   3.32888   -1.97699  -1.04735   -0.729216  -2.12691   
C -4.38632   1.237     -1.08001   1.20561   -0.942099   0.529892  
C -4.50816   1.09062    0.321505  0.493728  -0.362224  -0.70921   
C -3.57491   0.361822   1.0444    0.884811   0.419236   0.873995  
C -2.40969  -0.0971039  0.431295  3.68218    2.64301   -2.02745   
C -0.763095 -0.248963   0.6661   -2.92531   -2.40008    4.24541   
C  0.541173 -0.123641   0.413368 -1.81162    1.61215   -1.90797   
C  1.67381  -0.852949   0.923198  0.121878  -0.934396   1.72212   
C  1.95706  -0.731107   2.29898   0.333202  -0.38759   -0.578472  
C  2.95176  -1.45428    2.90533   0.875578  -0.567944  -0.237516  
C  3.70416  -2.36931    2.1284   -1.43619    0.166746  -0.79241   
N  4.70555  -3.16265    2.74712  -0.688996   0.444691   1.39819   
O  4.51254  -3.38964    3.9455    0.675941  -0.154695  -1.05152   
O  5.6581   -3.48626    2.08454   0.307495  -0.447385   0.0310282 
C  3.35881  -2.60007    0.777961 -0.0399996  0.858197   0.693688  
C  2.3932   -1.77564    0.1833    0.684236  -0.641301  -0.581909  
C -2.27168   0.122197  -0.912741 -0.779674   0.482406  -3.12623   
C -3.21485   0.762226  -1.70544  -1.2223    -1.10442    2.02107   
H -5.16916   0.957261  -3.63688  -0.334102   0.0662977 -0.364201  
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H -6.47564   0.42119   -2.64804  -0.663251  -1.00147    0.502998  
H -5.88394   3.49866   -2.73339  -0.300927   1.04256    0.0866838 
H -5.27204   4.06764   -1.20117   0.377613  -0.658656   0.537487  
H -4.2171    3.45029   -2.57128   0.817288   0.514584   0.474404  
H -5.27846   1.59478    0.88056  -0.325568  -0.213765  -0.238458  
H -3.71093   0.29733    2.12329   0.139116  -0.0739127 -0.178061  
H -1.1308   -0.923349   1.45601   2.194     -0.881179   0.696199  
H  0.878894  0.595065  -0.342393 -0.296206  -0.0117388 -0.201556  
H  1.38763  -0.0207734  2.83433  -0.43946    0.458416   0.608818  
H  3.21529  -1.36352    3.96196  -0.195282   0.0890611 -0.427293  
H  3.82298  -3.42434    0.245122  0.0393743  0.390764   0.00869603
H  2.24681  -1.87228   -0.898834 -0.226572  -0.0489978  0.519604  
H -1.35453  -0.163181  -1.44479  -0.450686   0.0416533  0.272799  
H -3.12082   0.723048  -2.7409    0.19172    0.433331  -1.41262   
36
Energy=-229.446854313 Properties=species:S:1:pos:R:3:forces:R:3
C -3.69575    4.29846   2.57039   -1.84851    0.911997  -1.13834  
N -3.25156    3.12379   3.18819   -0.570324  -0.503664   1.78075  
C -2.52425    3.40786   4.42415    1.54038    0.271426  -1.48488  
C -2.83889    2.05815   2.41847    0.778908  -1.0048    -0.631448 
C -3.35801    0.758436  2.62287    0.729607   0.30141   -0.513653 
C -2.99899   -0.290278  1.78862    0.738098  -1.18501    0.0961971
C -1.99168   -0.123281  0.839049   3.7006     1.90485   -2.17961  
C -0.810847  -0.728314 -0.13039   -4.72479   -4.51875    2.31972  
C -0.068867  -0.628598 -1.23502   -0.736786   1.79307   -0.314475 
C  0.173391  -1.6688   -2.20959    1.12984   -0.504519   0.762774 
C  0.876577  -1.42687  -3.40745   -0.385226  -0.278248   0.52315  
C  1.26788   -2.44282  -4.241     -0.550876  -1.0233    -0.284314 
C  0.975182  -3.77985  -3.87537   -0.259807   1.10353    0.996298 
N  1.38984   -4.83657  -4.72885    1.16253   -0.472053   1.21988  
O  2.06449   -5.69831  -4.15687   -0.749044   0.244201  -0.932975 
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C  0.382499  -4.05589  -2.62288    0.0842831  0.793024  -0.531903 
C -0.0755426 -2.98147  -1.8473    -0.108617  -1.88938   -0.238864 
C -1.4443     1.12442   0.707988   0.329432   3.75783    0.645651 
C -1.82912    2.23322   1.44964   -1.77081   -1.56633    0.166877 
H -4.80657    4.24921   2.47445    0.33241    0.0366063 -0.260439 
H -3.31048    4.61426   1.58605    0.216725  -0.576276   0.14331  
H -3.51645    5.10052   3.23794    0.110647   1.06928    0.517653 
H -1.97403    4.30438   4.13654    0.416132   0.584059   0.627049 
H -3.02776    3.63364   5.35539   -0.560339  -0.567963  -0.173625 
H -1.71589    2.6866    4.48744   -0.240255  -0.552612   0.748045 
H -3.98438    0.523082  3.46688   -0.283439   0.297152  -0.118293 
H -3.41718   -1.2727    2.00457    0.0340812  0.137177  -0.226795 
H -1.1407    -1.70795   0.251012   1.26967   -1.15375   -1.19591  
H  0.288433   0.355728 -1.55938   -0.2729    -0.0709257 -0.0505425
H  1.0527    -0.414671 -3.65209    0.392375   0.79667   -0.312529 
H  1.78905   -2.28834  -5.18898   -0.26507    0.136473   0.403524 
H  0.324261  -5.08395  -2.27863   -0.239504   0.24484   -0.176237 
H -0.66238   -3.22098  -0.952848   0.526573   0.179646  -0.345041 
H -0.609334   1.3102    0.0195142 -0.62188    0.180343   0.354293 
H -1.49955    3.17739   1.16242    0.66549    1.34507    0.0485509
36
Energy=-232.065335474 Properties=species:S:1:pos:R:3:forces:R:3
C -4.79344  -0.406395  4.57819   1.53156   -1.13047      1.7526   
N -4.87439  -0.439806  3.18272  -1.80225   -0.496687    -1.092    
C -5.82774  -1.48242   2.75803  -1.89987    2.01356      0.409967 
C -3.76269  -0.329743  2.37626   1.7114    -0.089507    -0.656214 
C -3.69369   0.637608  1.3467    0.302142  -0.535676     0.193533 
C -2.53804   0.795911  0.595645 -0.966845  -0.0818846   -0.107534 
C -1.48294  -0.106334  0.725863 -0.719181   0.844962    -0.174879 
C -0.400861 -0.112796 -0.198613  1.2138    -0.599327    -0.129415 
C -0.040482  0.854964 -1.04375  -1.38235   -0.0434621    0.180974 
C  0.940282  0.689202 -2.0862    1.10602    0.354734    -0.731779 
C  0.651928  0.711225 -3.46614   0.293058  -0.0232067    0.905912 
C  1.638     0.665038 -4.41777   1.28547   -0.272979    -0.0928007
C  2.99089   0.615798 -4.00032  -1.09658    0.430956     1.59049  
N  4.02867   0.597328 -4.96909  -0.210553   1.38569     -0.96442  
O  4.17317   1.66833  -5.56658   0.281546  -1.28298      0.365166 
O  4.6141   -0.43665  -5.16721   0.316934   0.112501    -0.0572127
C  3.31063   0.717547 -2.62787  -0.695223  -0.369335    -0.785469 
C  2.26728   0.675999 -1.69223   1.38337   -0.143629    -0.0991785
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C -2.69138  -1.23569   2.51935   0.165332   2.41536     -1.2994   
H -4.06664  -1.18422   4.91335  -0.213993  -0.0310946    0.501768 
H -5.71191  -0.56106   5.16944   0.128835   0.109711    -0.820268 
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H -6.56634  -0.796094  2.34253  -0.873557  -0.452545    -0.865664 
H -5.70841  -2.28603   2.04271   1.04437   -0.000651834  0.316046 
H -6.30616  -1.75108   3.69429   0.0247421 -1.08698     -0.231379 
H -4.54907   1.22755   1.06317  -0.125705   0.131579     0.448964 
H -2.54881   1.54521  -0.194999  0.139044  -0.198625     0.283041 
H  0.157827 -1.06077  -0.142205 -0.0354613  0.491866    -0.414226 
H -0.58364   1.80718  -1.03876   0.15512   -0.367384    -0.109199 
H -0.370128  0.724595 -3.73193  -0.801942   0.109489    -0.415118 
H  1.44795   0.652401 -5.49382  -0.14234   -0.0205841    0.492933 
H  4.34643   0.856015 -2.33336  -0.250584  -0.30299      0.021208 
H  2.5435    0.606898 -0.633592 -0.271752   0.287742    -0.452345 
H -0.830622 -1.86104   1.79023  -0.0236349  0.46494     -0.220292 
H -2.62209  -1.88244   3.33142  -0.199973  -1.11446      0.872822 
36
Energy=-231.265314178 Properties=species:S:1:pos:R:3:forces:R:3
C -1.18209  -2.02689   5.52612  -2.53404   -1.75168    -0.339561 
N -0.305439 -1.43061   4.61425   0.780668   1.51886     1.57028  
C  0.256777 -0.266246  5.31498   2.64527   -0.94953    -1.98523  
C -0.631536 -1.29616   3.28236  -0.879927   0.697847   -1.53904  
C  0.245086 -1.73443   2.26256  -0.711226   0.0790577   0.19398  
C -0.128258 -1.67132   0.927908  0.721745   0.350349    0.198199 
C -1.303    -1.01983   0.554031  2.47267    2.78591    -1.15943  
C -1.43626  -0.201483 -0.754584 -1.6741    -2.85955    -0.143923 
C -0.777708  0.559684 -1.63073   1.21164    0.0140594   2.21936  
C -1.18781   1.09769  -2.90685  -1.06468   -0.594929   -1.13621  
C -0.61627   0.544933 -4.07118  -0.331532   0.630181    0.376578 
C -1.05165   0.880964 -5.3272   -0.616236   0.807259   -0.422235 
C -2.12495   1.79636  -5.4579    0.292902  -0.901366    1.49528  
N -2.58077   2.09928  -6.76826  -0.741943   1.63784     0.423446 
O -2.70154   3.30312  -7.01545   0.0739603 -1.34949    -0.179638 
O -2.89233   1.17231  -7.47164   0.151687  -0.00524684 -0.601128 
C -2.79475   2.26833  -4.30689   0.998994  -0.211245   -0.534712 
C -2.25829   1.96403  -3.04779  -0.874086   0.643815   -0.312756 
C -2.10263  -0.531772  1.55201  -1.58444    0.776044    0.993998 
C -1.82695  -0.648437  2.90773   1.28904   -1.95925    -1.5636   
H -1.85297  -2.74055   4.99116   0.17656    0.348271    0.24036  
H -1.83373  -1.39585   6.15402   0.128729   0.328329   -0.366431 
H -0.615982 -2.6302    6.18688   0.728226  -0.646887    0.956021 
H  0.932124  0.107183  4.54449   0.239228   0.786877   -0.100038 
H -0.248583  0.594569  5.7337   -0.892745  -0.521229    0.0911747
H  0.959025 -0.767628  5.97311  -0.138489   0.479322    1.0406   
H  1.24919  -2.05954   2.47744  -0.116699  -0.304159    0.336762 
H  0.59451  -2.00736   0.185367 -0.312038   0.113547    0.0550561
H -2.39681  -0.674015 -1.01539  -0.202543   1.04146    -1.05602  
H  0.201212  0.972258 -1.36005   0.0374599 -0.393737    0.199697 
H  0.196005 -0.114646 -3.9277    0.617739  -0.663187   -0.0676743
H -0.612844  0.492834 -6.24968  -0.0446347  0.0576381   0.492464 
H -3.71971   2.82504  -4.42228   0.382479   0.104183    0.0862367
H -2.70443   2.45987  -2.1778    0.116509  -0.516578   -0.289201 
H -3.01181   0.04029   1.32442   0.381935  -0.203614   -0.252565 
H -2.56929  -0.419537  3.5999   -0.728083   0.630841    1.0799   
36
Energy=-231.081621423 Properties=species:S:1:pos:R:3:forces:R:3
C -1.56744     4.54241   3.69962   1.87651    1.16016   -0.115829 
N -1.73479     3.15392   3.71521  -1.68696   -2.1404     2.04141  
C -1.02485     2.4769    4.80893   0.292175   2.66599    0.352464 
C -1.80953     2.41575   2.55423   0.146284  -0.661347  -1.56329  
C -2.89967     1.55075   2.30145   0.49082    0.372092  -0.471673 
C -3.00747     0.876339  1.09388  -0.0332447 -0.655884   0.545131 
C -1.96006     0.904982  0.173916  1.56866   -3.71284    1.41047  
C -1.46433    -0.310477 -0.708704 -2.47354    2.71652   -1.32929  
C -1.1564     -1.60628  -0.790931 -0.230285   1.62412    2.05961  
C -0.93337    -2.30978  -2.0232    0.573072  -0.517945  -1.10394  
C  0.10285    -1.99234  -2.92505  -0.735689  -0.221265   0.309425 
C  0.317598   -2.71295  -4.07165  -0.680754  -0.651343  -0.731899 
C -0.514999   -3.8255   -4.34737  -0.0812469  0.70546    1.3948   
N -0.285738   -4.58007  -5.52856   0.282389  -1.40602    1.0348   
O -0.319139   -5.80157  -5.35044  -0.115729   0.92419   -0.827196 
O -0.00381895 -3.99533  -6.5433   -0.0105305 -0.126004  -0.3163   
C -1.47882    -4.2382   -3.40031   0.617113   0.719417  -0.221097 
C -1.71723    -3.41983  -2.28713  -0.464198  -1.19535   -0.56663  
C -0.876539    1.68693   0.470763  1.72337    1.18961    0.0113041
C -0.754376    2.45713   1.61943  -2.66723   -0.441267  -0.593889 
H -0.473804    4.75484   3.63328  -0.0222953  0.469993   0.166859 
H -1.95191     5.14167   4.54233  -0.114945  -0.801763   0.0151594
H -1.97882     4.95992   2.81785  -0.656676   0.276356  -0.959578 
H -1.03032     3.32153   5.49869   0.0305297 -0.271949   1.01738  
H -1.39873     1.62153   5.35689  -0.301877  -0.21751   -0.869088 
H  0.025986    2.44269   4.54014   0.450139  -0.953178  -0.126563 
H -3.63649     1.33002   3.05542  -0.0947501  0.449781   0.0870007
H -3.85966     0.210702  0.96204   0.261021   0.115774  -0.142603 
H -1.67378     0.286391 -1.61084   0.742006  -1.14271   -0.991395 
H -1.00574    -2.1856    0.127472 -0.250014   0.0813247 -0.27197  
H  0.683813   -1.14172  -2.69193   0.650133   0.614247   0.108947 
H  1.09292    -2.47718  -4.80476  -0.293163   0.0680949  0.383496 
H -1.98635    -5.18788  -3.53929  -0.099167   0.383412  -0.0966319
H -2.56715    -3.67907  -1.64509   0.554469   0.102724  -0.0907419
H  0.00518735  1.70976  -0.183232 -0.431481  -0.247074   0.0432564
H  0.00854745  3.16188   1.68128   1.18508    0.724581   0.408092 
36
Energy=-232.895685272 Properties=species:S:1:pos:R:3:forces:R:3
C  4.04364   3.94608   -3.01554  -1.19146    0.151915    0.781133 
N  4.17521   2.51785   -3.04107   0.26208    1.24606    -2.51452  
C  5.40376   2.01858   -3.56151   0.91091   -0.475214    0.924768 
C  3.3485    1.76416   -2.26343  -2.11654   -1.68785     0.844723 
C  3.53935   1.50647   -0.890218 -0.221334  -0.210816   -1.44544  
C  2.58365   0.851894  -0.1478    0.420819  -0.272326    0.215516 
C  1.46977   0.287646  -0.768899 -0.16801    0.116026    0.795969 
C  0.493234 -0.480969  -0.035342 -0.274928  -0.167804    0.0832514
C  0.334538 -0.571521   1.30285  -0.0817581  0.0947407  -0.712352 
C -0.580813 -1.38531    2.04128  -0.322981  -0.553229    0.241433 
C -1.34167  -2.41432    1.46778   0.653788   0.0352453  -1.03382  
C -2.17227  -3.17859    2.21544  -0.81514   -0.6575      1.44859  
C -2.29798  -2.97747    3.60507   0.0685692  1.1275     -0.0737501
N -3.25488  -3.66816    4.40946  -0.484392  -0.212916    0.586739 
O -3.72772  -4.70543    3.98117   0.12175    0.0376494  -0.244809 
O -3.57826  -3.19623    5.50042   0.542083  -0.0948275  -0.889065 
C -1.60369  -1.9158     4.20108   0.268036  -0.398263   -1.09549  
C -0.717251 -1.19191    3.42364  -0.073816   0.815201    0.371614 
C  1.28492   0.46128   -2.13981  -0.2479    -0.169043    0.334859 
C  2.17902   1.19251   -2.85408   0.953239   1.42432    -0.27874  
H  2.9954    4.20762   -2.81739   0.0479315 -0.0454243  -0.148568 
H  4.37121   4.5528    -3.85578   0.176207  -0.659636   -0.295271 
H  4.58712   4.19559   -2.14171   0.785716   1.42501     1.04614  
H  5.19807   1.28105   -4.30923  -0.0282184 -0.572719   -0.744309 
H  6.10442   2.76779   -3.99611  -0.803062  -0.323542    0.598661 
H  5.87062   1.49151   -2.71316   0.711385  -0.00890753 -0.317018 
H  4.50048   1.73306   -0.526094  0.701201   0.566058    0.852447 
H  2.76171   0.709555   0.919163 -0.132592  -0.00375598 -0.354449 
H -0.170623 -0.997488  -0.711695 -0.197676  -0.333335    0.158097 
H  0.899786  0.0731157  1.92569   0.665957   0.447447    0.396725 
H -1.20858  -2.64064    0.404627 -0.229488   0.182611    0.422966 
H -2.81601  -3.94136    1.83152  -0.0229494 -0.349761   -0.489146 
H -1.80194  -1.72504    5.22486   0.16355    0.246641    0.65545  
H -0.174653 -0.339321   3.85093  -0.21469   -0.479861    0.0343753
H  0.405635  0.0367406 -2.60237   0.0460789 -0.0232361  -0.106336 
H  1.97325   1.45597   -3.88374   0.127635  -0.216462   -0.0503695
36
Energy=-232.499699215 Properties=species:S:1:pos:R:3:forces:R:3
C  3.93102  -0.821376    4.72976    1.47467    -0.132305   0.842463 
N  4.3855    0.0915803   3.71516   -0.364156   -0.49905    0.0441315
C  5.71496   0.600392    3.77929    0.232272   -0.0812874 -0.882004 
C  3.68228   0.0470213   2.54908   -1.78403     0.615092  -2.75461  
C  3.86497  -0.908683    1.5284    -0.242593    1.35187    0.73834  
C  3.01821  -0.96643     0.445506   0.283858    0.16918   -0.67059  
C  2.05119   0.0193863   0.250801  -0.646536   -0.0834134  0.678777 
C  1.1487    0.0101619  -0.877756  -0.176675   -0.0328477 -1.05822  
C -0.187325  0.19822    -0.939455   1.31103     0.32574    0.20691  
C -1.0389    0.174058   -2.08854   -0.449328   -0.441131  -0.809607 
C -0.575479 -0.00915684 -3.3994     1.11572    -0.337282   0.611778 
C -1.43061  -0.0813384  -4.44656   -1.77763    -0.10675   -0.940987 
C -2.82465   0.0141742  -4.25985    0.585448    0.680609   1.02097  
N -3.75177   0.0793925  -5.34427   -0.729466   -0.741447  -1.44783  
O -4.31645   1.1363     -5.56118    0.30855    -0.162397   0.474587 
O -3.96034  -0.93082    -6.01766    0.581672    0.726133   0.802413 
C -3.31982   0.263977   -2.97269    1.04312    -0.304572  -0.556076 
C -2.42723   0.271876   -1.91561   -0.159501    0.664256   0.590303 
C  1.88973   1.02272     1.20524   -0.333015   -0.26712   -0.232339 
C  2.66086   1.02117     2.32313    0.913264   -0.728217   1.42674  
H  4.75576  -1.50845     4.96258   -0.0286698  -0.363601   0.0557492
H  3.02471  -1.41841     4.66998   -0.00108137  0.521984  -0.839753 
H  3.87306  -0.135981    5.53479   -0.554507    0.154035   1.80431  
H  5.73322   1.392       4.49927    0.233602    0.588135   0.725196 
H  6.53088  -0.115674    4.02961   -0.535154    0.0564935 -0.263454 
H  5.88759   1.06185     2.79303    0.32261    -0.239231   0.336338 
H  4.75367  -1.46811     1.59888    0.538459   -1.10273    0.0179161
H  3.17878  -1.74787    -0.29877   -0.187869    0.247254   0.134812 
H  1.73506  -0.122155   -1.77421   -0.29104    -0.437145  -0.515378 
H -0.700865  0.483791   -0.0575757 -0.330505   -0.131938   0.93281  
H  0.496456 -0.160137   -3.56488   -0.462905    0.27081   -0.012815 
H -1.13912  -0.167397   -5.47186    0.540797   -0.193003  -0.272542 
H -4.36187   0.43677    -2.88264   -0.623839    0.0197374  0.408611 
H -2.77617   0.487618   -0.897967  -0.0689632  -0.228828  -0.486697 
H  1.1215    1.76656     1.05081    0.0733239   0.0561276  0.023049 
H  2.44943   1.70466     3.13558    0.189073    0.166839  -0.133308 
36
Energy=-232.422682374 Properties=species:S:1:pos:R:3:forces:R:3
C  6.05436   -0.494879   2.73635   -0.825378     0.252935   0.68098  
N  5.19388   -1.58057    2.35987    1.36762     -0.0208182 -1.08791  
C  5.36023   -2.84658    2.99248    0.140924     0.277406   1.08003  
C  4.05704   -1.26437    1.67882   -2.08683      0.312941  -2.46457  
C  2.84989   -0.838231   2.27021    1.12172     -0.749389  -0.819239 
C  1.79355   -0.404938   1.50249   -0.356579    -0.145507   0.152454 
C  1.83325   -0.52404    0.113571  -0.130388     0.762231   0.496069 
C  0.709901  -0.142173  -0.708161  -0.951951     0.336196  -0.716261 
C -0.0947984  0.93731   -0.601756   0.436068     0.927088   0.93076  
C -1.26222    1.45205   -1.28005   -0.140059    -1.62222   -1.83537  
C -2.04999    2.589     -1.0489     1.57534      0.207898   1.12205  
C -3.12045    2.87585   -1.82663   -1.1578      -0.226848  -1.55163  
C -3.48069    2.04741   -2.90887    0.344727    -0.718033   0.768345 
N -4.67564    2.23456   -3.66837   -0.732803     1.03094   -0.562392 
O -5.31937    1.25099   -3.98645    0.400272    -0.0527457  0.156514 
O -5.01255    3.37562   -3.98767    0.551298    -0.706533   0.585151 
C -2.75657    0.867716  -3.12881    0.245251     0.828229   0.596496 
C -1.63266    0.633259  -2.35676   -0.71657     -0.791968  -0.406857 
C  2.98582   -1.00945   -0.502613  -0.549403     0.108632  -0.208302 
C  4.06454   -1.34386    0.251599   1.07857      0.292622   1.23748  
H  5.46603    0.419026   2.89488   -0.00727458  -0.0397884 -0.181732 
H  6.92165   -0.217834   2.14266    0.000881555 -0.470779  -0.514807 
H  6.35161   -0.832321   3.69498    1.09933      0.260644   1.27514  
H  4.58584   -3.51973    2.68828   -0.405863    -0.343118  -0.370744 
H  6.34016   -3.35663    2.84856   -0.45619      0.61731   -0.042928 
H  5.18799   -2.62246    4.0581     0.379867    -0.776645   0.39901  
H  2.78312   -1.00072    3.30792   -0.236245     0.436595   1.11689  
H  0.894454  -0.0499565  2.00845    0.1955      -0.0952862 -0.300471 
H  0.578897  -0.858861  -1.50449   -0.28971     -0.0769826 -0.256544 
H  0.163927   1.69688    0.0904142  0.738507     0.29292    1.31121  
H -1.7501     3.28879   -0.261765  -0.246519    -0.343062  -0.125202 
H -3.7896     3.69543   -1.67133    0.0614618    0.530579   0.309254 
H -3.1175     0.214272  -3.88151    0.04573     -0.521198  -0.52099  
H -1.05565   -0.291089  -2.48533   -0.443398     0.529274  -0.23727  
H  3.00902   -1.07507   -1.5808     0.0526225   -0.0656338 -0.0227733
H  5.00959   -1.58269   -0.219343  -0.102746    -0.237893   0.0081624
36
Energy=-232.427778956 Properties=species:S:1:pos:R:3:forces:R:3
C  1.77909    5.4308    1.35024    0.464049    0.0364898  1.18083   
N  2.85278    4.53822   1.01137   -1.10489     1.55656   -1.06171   
C  4.1975     4.97857   1.17662    0.409933   -0.358017   1.11491   
C  2.5212     3.22069   0.90945   -0.456897   -2.94049   -1.12759   
C  2.41642    2.32503   1.99359    0.378025    0.65215   -1.39401   
C  1.94031    1.04607   1.81869    0.445642   -0.555773   0.140818  
C  1.6966     0.551381  0.537773  -0.742236    0.099902  -0.679975  
C  1.20771   -0.785363  0.285973  -0.0186592  -1.23774    0.399405  
C  0.531117  -1.28877  -0.768992   0.655233    0.760149  -1.14524   
C  0.05286   -2.5911   -1.17193    0.42663    -1.22992    2.08937   
C -0.0552641 -3.19555  -2.43273    0.793484    1.60339   -0.3543    
C -0.486042  -4.47185  -2.56882   -0.666893   -1.59073    0.592345  
C -0.833706  -5.24969  -1.44569   -0.369187    0.871603   0.503766  
N -1.41571   -6.54985  -1.54881   -0.181355   -0.818715   0.236756  
O -1.69755   -6.97086  -2.65618    0.131753    0.217318  -0.0925595 
O -1.62167   -7.20032  -0.523166   0.310459    0.817436  -0.619503  
C -0.801541  -4.65752  -0.175778   0.527599    0.354393  -0.867016  
C -0.299687  -3.37319  -0.0624371 -0.727556   -0.371761   0.689276  
C  1.85885    1.38836  -0.565337  -0.229985   -0.0999998  0.0561363 
C  2.23387    2.68074  -0.382536  -0.0481576   1.53887    0.744583  
H  1.38997    5.18531   2.34764   -0.309781   -0.0626893  0.121734  
H  0.920908   5.5979    0.704469   0.275414   -0.505803  -0.560596  
H  2.3435     6.32029   1.45721   -0.234788    1.53958    0.122426  
H  4.77864    4.67867   0.329452   0.490867   -0.115976  -0.720426  
H  4.34964    6.07106   1.33302   -0.467462   -0.884201  -0.0364258 
H  4.57114    4.40344   2.0398     0.636314    0.478145   0.157161  
H  2.84434    2.66556   2.89282   -0.135871    0.186401   1.21414   
H  1.84286    0.403368  2.69494   -0.0536487   0.0774265 -0.312025  
H  1.5396    -1.42298   1.09111   -0.369316   -0.587439   0.174081  
H  0.365159  -0.665372 -1.60972   -0.114786    1.28002   -0.563395  
H  0.277757  -2.63991  -3.31567   -0.284172   -0.14194    0.278031  
H -0.639785  -4.97126  -3.50185    0.217349    0.085681  -0.559219  
H -1.17014   -5.23398   0.633946  -0.0593489  -0.221198   0.689271  
H -0.281655  -2.86986   0.912365   0.00105664 -0.475665  -0.389418  
H  1.6449     0.996759 -1.54932    0.139142    0.109203   0.00739085
H  2.223      3.37693  -1.21149    0.272036   -0.0666862 -0.0290234 
36
Energy=-232.110737084 Properties=species:S:1:pos:R:3:forces:R:3
C -2.71238   3.71111   2.10472  -0.989643  -0.013255   1.19994   
N -2.49508   2.30534   2.32025  -0.812145   0.164452  -0.628934  
C -3.5667    1.48542   2.78234  -0.153976  -0.395428   0.724547  
C -1.4682    1.7522    1.61613   2.97968   -1.40618   -1.04081   
C -1.5233    1.38529   0.255658  0.279532   0.125883   1.62018   
C -0.398837  0.962813 -0.415231  0.17266   -0.692713  -0.212599  
C  0.792418  0.736844  0.273762 -0.754443  -0.113828   0.233982  
C  1.99567   0.213866 -0.33011   1.25      -1.04996   -1.37624   
C  2.20864  -1.04123  -0.781255 -1.50682    0.299322  -0.535484  
C  3.28049  -1.72291  -1.46844   2.0701     1.3833     0.139194  
C  3.27061  -2.60572  -2.55804  -1.82801    0.607249   0.35646   
C  4.42072  -3.07654  -3.09524   2.08273   -0.107342  -0.196471  
C  5.67724  -2.68921  -2.58687  -0.883983   0.056723   1.00364   
N  6.90687  -3.26347  -3.03189   1.08036   -0.339732  -1.30954   
O  7.55737  -3.92374  -2.24205  -0.440703   0.360706   0.115502  
O  7.27709  -3.0669   -4.19025  -0.778564  -0.0354612  0.921201  
C  5.7245   -1.86111  -1.45709  -0.694479  -0.421494  -0.754707  
C  4.5361   -1.34797  -0.968639  0.595605  -0.145797   0.612332  
C  0.863326  1.02099   1.63683   0.338667  -0.0298612 -0.496167  
C -0.219966  1.53189   2.27696  -1.56452    1.14093    0.16637   
H -3.64808   3.95969   2.62353   0.116179   0.143545  -0.170841  
H -2.74508   4.20009   1.13455   0.133476  -0.642304  -0.530157  
H -1.92649   4.10584   2.69443   0.913373   1.37748    0.333719  
H -4.47125   2.05294   2.71113  -0.810356   0.128725  -0.0842711 
H -3.7411    0.492879  2.30737   0.511732   0.679749   0.11524   
H -3.34458   1.37222   3.85626  -0.441053  -0.661383   0.00999042
H -2.49258   1.33778  -0.151717 -0.776537   0.338486  -0.901597  
H -0.485198  0.725903 -1.47674   0.197246   0.0151391  0.295083  
H  2.73754   0.986785 -0.461149  0.521888  -0.071972   0.037774  
H  1.39942  -1.72543  -0.77904  -1.30764   -0.33738    0.48171   
H  2.31198  -2.86526  -3.01944   0.339493  -0.0698347  0.2753    
H  4.47978  -3.78989  -3.88976  -0.444817  -0.16007   -0.433419  
H  6.67934  -1.67538  -1.03565   0.488911   0.387955   0.40881   
H  4.53314  -0.715726 -0.071887  0.22385   -0.210798  -0.520949  
H  1.79963   0.861355  2.15179  -0.0388989 -0.0429435  0.0781831 
H -0.136092  1.89094   3.2948   -0.0688866 -0.261918   0.0630386 
36
Energy=-232.123026898 Properties=species:S:1:pos:R:3:forces:R:3
C  0.858839  -3.8897      3.92836   0.510226   0.753986    1.01647  
N -0.0741732 -2.81008     3.76372   0.265941  -0.69292    -0.207843 
C -1.05097   -2.54466     4.76825  -0.812223  -0.0303575  -0.30622  
C  0.275629  -1.8423      2.87081   0.188839   1.9383     -2.74122  
C  1.1295    -0.754667    3.14739  -1.2418    -0.872568   -0.498543 
C  1.54248    0.0992819   2.15079  -0.247301   0.699007    0.0163142
C  1.00171    0.00386598  0.868865  0.244752  -0.778672   -0.593677 
C  1.38815    0.880298   -0.213462  0.42263    1.20153    -0.731379 
C  1.48456    0.649882   -1.54078  -1.48439   -0.749769    0.54331  
C  1.77064    1.46046    -2.70044   1.08332    2.11818     0.59389  
C  1.0426     1.66842    -3.88086  -0.980979  -1.1766      1.19073  
C  1.4564     2.55296    -4.81861   1.35569    1.46845    -0.819834 
C  2.63233    3.30992    -4.64108   0.228297  -1.38666     0.776753 
N  3.17923    4.15374    -5.65529   0.567607   0.653271   -1.55094  
O  2.74593    5.2873     -5.75658  -0.102434  -0.374176    0.288969 
O  4.05807    3.71414    -6.39818  -0.860277   0.00323642  1.09874  
C  3.42022    3.08039    -3.50489  -1.02887   -0.181217   -0.529927 
C  2.94081    2.21601    -2.53679   0.768745  -0.0923923   0.018276 
C  0.0982367 -1.01721     0.577582  0.302658   0.111389   -0.176432 
C -0.23268   -1.91958     1.53703   0.341383  -1.10346     1.34025  
H  1.85968   -3.4931      4.14632   0.261344  -0.0437293  -0.138394 
H  0.980954  -4.67705     3.18905  -0.574241   0.314033   -0.490025 
H  0.48715   -4.28642     4.83702   0.180899  -1.33438     0.887747 
H -0.932049  -3.27665     5.53987  -0.0745611 -0.283322    0.705002 
H -1.08236   -1.5386      5.24574   0.298098  -0.437283   -0.608301 
H -2.00412   -2.7675      4.261    -0.374857   0.479294    0.530635 
H  1.30978   -0.581483    4.16975   0.822533   0.182082    0.903879 
H  2.23306    0.903645    2.40862  -0.16126   -0.191071   -0.216136 
H  1.54696    1.86704     0.194067  0.490996   0.471106   -0.365904 
H  1.16559   -0.287823   -1.91754  -0.265135  -1.34115     0.163484 
H  0.0876097  1.14865    -4.01145   0.431534   0.0654013  -0.0497348
H  0.976326   2.71889    -5.75968  -0.608607  -0.151715   -0.173819 
H  4.3502     3.58666    -3.45337   0.591292   0.273041    0.383055 
H  3.54164    1.99452    -1.64581  -0.223631   0.349398   -0.419805 
H -0.294987  -1.09101    -0.426046 -0.102829  -0.013717    0.0864105
H -0.815986  -2.79652     1.28665  -0.213386   0.153469    0.0742198
36
Energy=-232.304854085 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57215    0.992237   1.99709   -0.179624    0.974281  -0.639595 
N  6.02035    0.328617   0.849397   0.900911   -0.539852  -0.327247 
C  6.84752   -0.612016   0.167064   0.857381    0.315378  -0.732991 
C  4.66562    0.248097   0.729098  -3.16902     0.43583   -0.649025 
C  3.84436   -0.671543   1.41344    0.709825    1.00461   -1.05627  
C  2.47258   -0.593721   1.34149   -0.492124   -0.401949  -0.335831 
C  1.86023    0.300581   0.463929   0.725583   -0.434449  -0.076935 
C  0.433613   0.402612   0.260902  -2.08357    -0.650237   0.0167628
C -0.339153  -0.351044  -0.550874   1.10194    -0.522551  -0.350101 
C -1.73537   -0.406034  -0.91447   -1.2149      1.31067    1.53932  
C -2.3651    -0.872445  -2.07747    1.78122    -0.688106  -0.0746587
C -3.70789   -0.795231  -2.23228   -1.78667     0.324092   0.566056 
C -4.52988   -0.251659  -1.22422    0.866277    0.662094   0.0551752
N -5.92924   -0.0249187 -1.39789   -0.934163   -0.540844  -0.662503 
O -6.47831    0.784388  -0.672289   0.291993   -0.0752478  0.0175369
O -6.53884   -0.657614  -2.26136    0.839536    0.33714    0.484121 
C -3.92943    0.284735  -0.0769976  0.421999   -0.724937  -0.693112 
C -2.5628     0.13637    0.0795607 -0.442699    0.877479   0.337007 
C  2.64519    1.17753   -0.283395  -0.569394   -0.111623   0.177957 
C  3.9953     1.16658   -0.13715    1.67887    -0.120146   1.00621  
H  6.91339    1.97832    1.65406    0.307803    0.142145   0.157551 
H  7.37563    0.564772   2.59133   -0.0691995  -0.677338  -0.344597 
H  5.71532    1.16107    2.59586   -0.608163    0.349279   1.21834  
H  7.34822   -1.21723    0.89396    0.50196    -0.844947   0.470621 
H  6.39471   -1.28725   -0.594613  -0.0865387   0.895152   0.631282 
H  7.61286    0.0366959 -0.289983   0.201788   -0.593171  -0.473519 
H  4.35596   -1.47514    1.86088    0.20419    -0.671417   1.01139  
H  1.8806    -1.30531    1.91904    0.0211536   0.259285  -0.234188 
H -0.0017367  1.13807    0.920083  -0.333702    0.443837  -0.192413 
H  0.105062  -1.16719   -1.06035    1.28486    -0.510085  -0.62113  
H -1.75954   -1.36611   -2.84482   -0.187509    0.385272   0.15353  
H -4.24154   -1.08401   -3.11287    0.124928   -0.360498  -0.466605 
H -4.56438    0.7811     0.611683  -0.21087     0.241422   0.657811 
H -2.05595    0.564482   0.953478  -0.512457   -0.293498  -0.303456 
H  2.15476    1.87933   -0.942408   0.0519953  -0.0165291 -0.0682514
H  4.60271    1.93457   -0.598892   0.00640182 -0.180543  -0.198241 
36
Energy=-232.822908597 Properties=species:S:1:pos:R:3:forces:R:3
C  4.71027   0.854723  -4.37572   0.240241    0.0901004   1.28997  
N  3.50187   0.084312  -4.31139  -0.259206    1.0099     -1.70309  
C  3.21734  -0.747273  -5.43349  -0.823081   -0.533966    0.285146 
C  2.9313   -0.140774  -3.09482  -1.64116     0.140511    2.46595  
C  3.32221  -1.14962   -2.19041  -0.880261    0.87739    -0.876401 
C  2.78681  -1.21956   -0.924928 -0.334567   -0.576243    0.174461 
C  1.72843  -0.388809  -0.558119 -0.436436    0.765657    0.357043 
C  1.10461  -0.412872   0.74577   0.162306   -0.848417    0.42175  
C  0.1535    0.38819    1.27288   0.522693   -0.60216    -0.419769 
C -0.43357   0.343712   2.57627  -0.103335   -0.0272077   0.766867 
C  0.114148 -0.372462   3.65041   1.05068    -0.15739    -0.713366 
C -0.467363 -0.365293   4.87303  -1.19875     0.560532    1.39711  
C -1.64321   0.372444   5.11892  -0.143607   -0.344733   -1.09932  
N -2.3638    0.300513   6.34992   0.192257    0.0797958   1.47083  
O -3.55858   0.068594   6.30889   0.229094    0.139318   -0.410487 
O -1.76316   0.484937   7.40949  -0.063516   -0.246091   -1.0774   
C -2.25517   1.0461     4.05305   1.05504    -0.535935    0.105915 
C -1.60555   1.07045    2.83173  -0.602191    0.00788316 -0.608128 
C  1.26719   0.574237  -1.45451   0.0890883   0.0432381   0.0626007
C  1.8632    0.707664  -2.66748   1.32829     0.20042    -1.03573  
H  4.80914   1.45727   -3.46268  -0.173397   -0.0101667  -0.169508 
H  4.90897   1.51385   -5.21685  -0.645922   -0.209543   -0.318416 
H  5.44506   0.0946131 -4.31652   1.87778    -0.421163   -0.194839 
H  3.32173  -0.150043  -6.3154    0.17295     0.300572   -0.68583  
H  3.81829  -1.67545   -5.56942  -0.143545    0.30493     0.33521  
H  2.1455   -0.985523  -5.33432   0.349293   -0.393815   -0.248482 
H  3.93942  -1.89726   -2.60004   1.02444    -0.660102    0.083958 
H  3.1492   -1.99591   -0.249407 -0.162763    0.269378   -0.0702004
H  1.46341  -1.27888    1.28079   0.00322946  0.0346253   0.665155 
H -0.285647  1.12885    0.655174 -0.190064    0.685869   -0.470201 
H  1.0663   -0.894123   3.50725  -0.507354    0.0542451   0.0423633
H -0.129984 -0.929998   5.71617   0.546729   -0.250901    0.157536 
H -3.19279   1.5016     4.24592  -0.532096    0.48294    -0.144729 
H -2.06657   1.56795    1.96926   0.102575   -0.0309825   0.526259 
H  0.461151  1.22483   -1.14732   0.0606241  -0.034188   -0.245164 
H  1.61332   1.54072   -3.3121   -0.166059   -0.164297   -0.11707  
36
Energy=-232.978351722 Properties=species:S:1:pos:R:3:forces:R:3
C -1.77019  -3.9988     2.61538  -1.22266     0.245678   0.215751 
N -1.62331  -2.62721    3.02075  -0.545236   -1.4131     1.20199  
C -1.76967  -2.34806    4.41082   0.422846    1.06085    0.194167 
C -0.894537 -1.81569    2.20432   1.2007      2.20595   -2.01643  
C  0.513805 -1.78422    2.14012  -1.38247     0.422881   0.002784 
C  1.16788  -1.03563    1.18892   0.336824    0.172368   0.378751 
C  0.457467 -0.165096   0.362871  0.665155   -0.261079  -0.320317 
C  1.11696   0.701282  -0.584217  0.318117    0.354337  -0.303319 
C  2.41313   0.689545  -0.96362  -0.901506   -0.0365432  0.424432 
C  3.1233    1.60017   -1.8087    0.322207    0.641874  -0.748709 
C  2.8802    2.98064   -1.85201  -0.785901   -0.260107   1.07605  
C  3.57418   3.79366   -2.68292   1.44017     0.552705  -1.26698  
C  4.57851   3.28594   -3.53196  -0.748092   -1.02248   -0.145927 
N  5.24316   4.07922   -4.51619   0.347878    0.502654  -0.918255 
O  5.61301   5.19629   -4.2026   -0.246918   -0.099368   0.243493 
O  5.41524   3.61984   -5.64616  -0.261357   -0.0864396  1.173    
C  4.80276   1.9028    -3.56376  -0.624077    0.651618   0.778586 
C  4.12171   1.10601   -2.66072  -0.0643515  -0.735702  -0.33056  
C -0.933249 -0.116895   0.448263  0.361321    0.172178  -0.289311 
C -1.58445  -0.929644   1.31986  -0.358089   -1.57035    0.87665  
H -2.72776  -4.33377    3.0365    0.0930789  -0.177736   0.0381703
H -1.04187  -4.78031    2.81592   0.630064    0.314289   0.316088 
H -1.92105  -3.88888    1.57309  -0.0342902  -0.567547  -1.3319   
H -2.70521  -2.75969    4.72811  -0.599262   -0.386326   0.342856 
H -0.978234 -2.70607    5.10839  -0.10487     0.172326  -0.443816 
H -1.86982  -1.25132    4.46163   0.23878    -0.268594   0.422127 
H  1.00473  -2.26172    2.93931   0.829012   -0.814795   0.380374 
H  2.25778  -1.07371    1.15657  -0.361131    0.0862218 -0.0426611
H  0.415437  1.39759   -1.01778   0.211254    0.412818  -0.173978 
H  3.03008  -0.108041  -0.637727  0.395579   -0.713612   0.408747 
H  2.15784   3.41243   -1.15131   0.135289   -0.206245  -0.425156 
H  3.40131   4.84239   -2.80078  -0.256004    0.439583   0.353174 
H  5.48779   1.54246   -4.28814   0.461316   -0.490224  -0.273226 
H  4.25473   0.0169531 -2.6731    0.171046    0.4982    -0.0483094
H -1.47075   0.546565  -0.213742 -0.0924089   0.009133   0.0660365
H -2.66393  -1.00735    1.29464   0.00798709  0.194583   0.185641 
36
Energy=-232.432227433 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8144   -0.267588   1.20969    0.800284    0.646776   0.888785  
N  5.86684   0.813152   1.26996    1.55238     0.289175  -0.265933  
C  6.35932   2.15071    1.30462   -0.68748     0.625789   0.116468  
C  4.62128   0.539379   0.7905    -3.30939    -0.588471  -0.447367  
C  4.26845   0.501073  -0.574264   0.0279752   0.196796   1.62337   
C  3.0223    0.0794893 -0.977226  -0.537904    0.207006  -0.295272  
C  2.02287  -0.171805  -0.0376199  0.358192    0.49603    0.416865  
C  0.667787 -0.558078  -0.358177  -1.66866    -0.189794  -1.03689   
C -0.450404  0.196734  -0.294504   0.815473    1.15055   -0.354083  
C -1.84121   0.0241156 -0.644924  -0.179157   -2.44408   -0.411906  
C -2.78351   0.912305  -1.18332    1.59832     0.966321   0.0365619 
C -4.03783   0.507852  -1.49335   -1.38514    -1.21277   -0.122915  
C -4.44475  -0.827525  -1.29712    0.585632    0.1591     0.879984  
N -5.79125  -1.26727   -1.47977   -0.952917    0.419247  -0.614513  
O -6.06883  -2.41583   -1.1853     0.224997    0.124349   0.0381657 
O -6.62415  -0.483358  -1.9372     0.899101   -0.284778   0.348659  
C -3.55113  -1.72677   -0.699472   0.257392    0.929262  -0.461304  
C -2.25866  -1.30057   -0.450315  -0.444801   -0.71639    0.588841  
C  2.31634  -0.0738874  1.32179   -0.344786   -0.0563928 -0.336047  
C  3.57485   0.246324   1.71917    1.99202    -0.0649249 -0.0624845 
H  7.75683   0.131962   1.60803   -0.0347629  -0.218357  -0.152386  
H  7.06032  -0.836146   0.316561  -0.453278    0.308143  -0.577475  
H  6.41602  -0.902625   1.9575    -0.0172547  -1.53471    0.631613  
H  7.33275   2.12534    1.74863    0.615665    0.121903   0.186322  
H  6.42672   2.72523    0.352507  -0.216621   -0.353151   0.257173  
H  5.6942    2.65853    2.02238    0.161508    0.426931  -0.415585  
H  4.97193   0.934288  -1.22629    0.675616   -0.105361  -1.01029   
H  2.81019   0.0321    -2.0464    -0.10299    -0.022258   0.328208  
H  0.643202 -1.5578    -0.764254  -0.402429   -0.313541  -0.127753  
H -0.357088  1.22173   -0.0421783  0.83564     1.05993    0.54667   
H -2.47262   1.93653   -1.4147    -0.169925   -0.304519   0.250161  
H -4.81585   1.14538   -1.85644   -0.00641879  0.533156  -0.278474  
H -3.92227  -2.69244   -0.467994   0.0418193  -0.715065   0.123037  
H -1.53944  -1.96995    0.0381021 -0.483831    0.139831  -0.344198  
H  1.53728  -0.293102   2.03758    0.0279661   0.0725315  0.0449232 
H  3.85208   0.184231   2.7638    -0.0722453   0.251728   0.00907468
36
Energy=-232.933468186 Properties=species:S:1:pos:R:3:forces:R:3
C  4.73985     0.712853  -4.48269  -0.094326  -0.563805   -0.191443 
N  3.85413     1.62987   -3.82986  -0.431393  -0.0591214  -0.713496 
C  3.77022     3.00255   -4.31367   1.38478   -0.820197   -0.272211 
C  3.18848     1.19151   -2.72289   0.359653   0.37338     2.24359  
C  1.8086      1.2751    -2.51808   1.03408    0.7177     -0.259264 
C  1.20874     0.842622  -1.36585   0.223869   0.334869   -0.736031 
C  1.91463     0.267812  -0.32623   0.0892312  0.108418   -0.122559 
C  1.30966    -0.362743   0.798305 -0.0625727  0.00255406  0.131409 
C  0.00073469 -0.391387   1.06931  -0.770267   0.300841    0.217936 
C -0.668371   -0.999027   2.19489  -0.522     -0.348818    0.853467 
C -0.0827151  -1.79923    3.22422   1.45983    1.19741    -2.59072  
C -0.791297   -2.21186    4.26466  -0.562133  -1.51775     2.60264  
C -2.15383    -1.9524     4.42972   0.0134447 -0.409405   -0.592104 
N -2.84701    -2.48298    5.55231   0.311999   0.250587    0.981515 
O -2.18191    -2.8481     6.52167  -0.188798   0.0761225  -0.749179 
O -4.06223    -2.48277    5.54844  -0.110549  -0.0175498  -0.307577 
C -2.80567    -1.29544    3.39121  -0.495876   0.985606    0.321265 
C -2.06105    -0.769293   2.35598   1.06322   -0.461106   -0.114888 
C  3.29701     0.334309  -0.461065  0.93901   -0.909088    0.553344 
C  3.93623     0.804525  -1.55742  -0.501742  -0.17932    -2.35136  
H  4.42604    -0.307396  -4.23253   0.0956618  0.112673    0.0639986
H  5.83331     0.756607  -4.30904  -0.424173   0.525098    0.143572 
H  4.52162     0.846115  -5.53111   0.418973  -0.0947422  -0.657408 
H  4.78248     3.32492   -4.08749   0.467467   0.831022   -0.523804 
H  3.54925     3.22926   -5.39566  -0.0782867 -0.758522    1.04345  
H  3.16986     3.53936   -3.63791  -1.15493    0.663571    0.425617 
H  1.26945     1.83287   -3.24451  -0.665397  -0.0369802  -0.556307 
H  0.174596    0.997809  -1.38045  -1.3652    -0.139687    0.451205 
H  1.97275    -0.851676   1.4582    0.71181   -0.495885    0.578066 
H -0.625561    0.211397   0.415457 -0.197049  -0.309415    0.13045  
H  0.966859   -2.07924    3.16569  -0.181468   0.161093   -0.0976579
H -0.295669   -2.83202    5.03265  -0.356204   0.415325   -0.312529 
H -3.86151    -1.01527    3.50632   0.464975  -0.380921   -0.166906 
H -2.47561    -0.184766   1.5742   -0.767339   0.348246   -0.303576 
H  3.97199    -0.0967359  0.260946 -0.262252   0.0516978   0.653193 
H  5.00533     0.768688  -1.66667   0.15396    0.0461013   0.224301 
36
Energy=-230.351558457 Properties=species:S:1:pos:R:3:forces:R:3
C -1.32668   -2.06228  -4.24614  -0.679782  -0.697368   -1.01353  
N -0.0253026 -1.50402  -4.47504  -1.39414   -0.398447    0.291346 
C  0.54493   -1.59621  -5.81813   1.19687    0.0800083   1.40975  
C  0.609489  -1.03193  -3.36382   2.20536   -0.734709    1.31501  
C  1.13439    0.254379 -3.2125    0.286931  -1.37009    -1.01107  
C  1.78928    0.652534 -2.07799  -0.09957    0.00423678 -0.288081 
C  1.96154   -0.17539  -0.985121 -3.46373    0.463642    2.02691  
C  1.85916    0.433564  0.456061  2.43633   -0.610869   -0.724288 
C  1.17025    0.476668  1.60109  -2.79476   -0.988684   -0.53021  
C  1.29462    0.931068  3.00764   3.02326    1.0735      0.0975785
C  1.11277    0.26657   4.25991  -1.46872   -1.01462    -3.45641  
C  1.6671     0.726222  5.37181   0.504946   0.405581    2.99999  
C  2.42365    1.89862   5.43644  -0.389956  -0.12496    -0.407924 
N  2.97695    2.30958   6.68156   0.0273504  1.41332     0.329269 
O  3.64632    3.3426    6.69475  -0.221858  -0.786876   -0.242937 
O  2.67137    1.70857   7.69259   0.123719  -0.329947   -0.216194 
C  2.51812    2.65842   4.27507   1.11179    0.306468   -0.0937259
C  2.03747    2.13918   3.09086  -0.778336  -0.727382    0.484389 
C  1.58629   -1.49733  -1.19778  -0.37049   -0.785758    1.19219  
C  0.986658  -1.94994  -2.32352  -1.22881    0.946188   -1.77028  
H -2.06119   -1.49154  -4.82641  -0.221399   0.151029    0.0510864
H -1.76076   -2.19681  -3.23559   1.02042    0.339382   -0.408527 
H -1.22781   -3.01609  -4.74116  -0.795048  -0.967275    0.0391272
H  1.59017   -1.55834  -5.52523   0.689321  -0.312497   -0.671655 
H  0.39883   -2.45345  -6.53557  -0.502022   0.723764    1.38916  
H  0.360268  -0.652637 -6.24336  -0.515469   0.99201    -1.49884  
H  1.13025    0.857922 -4.08726  -0.216473   0.766622   -0.305621 
H  2.12763    1.63971  -2.14696   0.471467   1.363       0.620079 
H  2.87071    0.735106  0.463724  1.5373     0.964029    1.15802  
H  0.109081   0.253059  1.51715  -0.361504  -0.857822   -0.382107 
H  0.511715  -0.638553  4.31402   0.161987   0.0715699  -0.218544 
H  1.49429    0.18053   6.31648   0.243334   0.299641   -0.517045 
H  3.15472    3.55349   4.26428  -0.510678  -0.306919    0.101525 
H  2.14817    2.62057   2.1524    0.367858   0.693574   -0.356923 
H  1.64087   -2.24761  -0.425259  0.41976    0.165271    0.502757 
H  0.634062  -2.96037  -2.42794   0.184766  -0.208606    0.105726 
36
Energy=-231.106364657 Properties=species:S:1:pos:R:3:forces:R:3
C -1.87497    4.75036   -1.05717   0.896115   0.0740513 -0.254596  
N -2.25629    3.48122   -0.512041 -1.34187   -0.373949   0.52283   
C -3.55486    3.3173     0.134201 -0.0409339  1.55072   -1.67637   
C -1.3535     2.45868   -0.516635  1.82328   -0.950545   1.55562   
C -1.57634    1.1801    -1.03488  -0.445771   1.31076    0.984253  
C -0.633656   0.188859  -0.977494  0.648402  -0.311896   0.00596942
C  0.619011   0.379997  -0.426318  1.55096    1.29464    0.56425   
C  2.00323   -0.213857  -0.368689 -1.62793   -2.79491   -0.451156  
C  2.22409   -1.23112    0.47032  -0.143781  -0.740669   3.68361   
C  3.30856   -2.1964     0.817145  1.34947    0.232918  -2.73941   
C  3.51939   -3.28302    1.72138  -2.88928    2.95397    0.170041  
C  4.48018   -4.17234    1.51925   2.00645   -2.47627    0.378825  
C  5.38623   -4.11062    0.457959 -0.33387    0.537939   0.0210949 
N  6.39354   -5.10502    0.310454  1.41072    0.037962   0.435593  
O  7.53169   -4.70831    0.060306 -0.866448  -0.068165  -0.225283  
O  6.13775   -6.26934    0.546487 -0.418494   0.259109  -0.0912294 
C  5.31413   -2.99878   -0.374884  0.102291  -0.325441  -1.05136   
C  4.25564   -2.1246    -0.239346  0.237153  -0.584242   1.10664   
C  0.780758   1.59422    0.231753  0.483034   1.12222    0.218442  
C -0.143622   2.58259    0.250221 -1.80488    0.871524  -1.56632   
H -0.780605   4.79784   -1.01152  -0.0624482  0.152277  -0.014973  
H -2.24878    5.70073   -0.627286 -0.200319  -0.890891   0.145934  
H -2.12988    4.68704   -2.10386  -0.208643   0.639329  -0.713757  
H -3.82405    4.36938    0.154301 -1.0152     0.112101   0.115546  
H -4.37902    2.7404    -0.374579  1.09752    0.279366   0.293055  
H -3.42342    3.06373    1.14597   0.0438785 -0.99484    1.1956    
H -2.57378    0.975395  -1.33936  -0.425831  -0.31229   -0.629565  
H -0.978269  -0.704369  -1.39836   0.177573  -1.4553    -0.555447  
H  2.65945   -0.0807669 -1.1847    0.320779   0.632741  -0.866403  
H  1.58144   -1.26201    1.34734  -1.01181   -0.0617827 -0.291179  
H  2.88214   -3.39541    2.59586  -0.0417262  0.118963  -0.199708  
H  4.60704   -4.99233    2.24834  -0.0978617  0.368199  -0.505684  
H  5.96482   -2.94104   -1.25795  -0.126111   0.0711331  0.574801  
H  4.08688   -1.3037    -0.889226  0.491492   0.181395  -0.668621  
H  1.71353    1.8887     0.685539  0.317333  -0.492118   0.249348  
H  0.0409103  3.54236    0.698518  0.146745   0.0319948  0.279606  
36
Energy=-231.243928831 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86805   0.191514  -0.792166   1.248        0.242481     0.158151 
N  5.92568   1.27158   -0.756017   0.608235    -0.459673     0.551832 
C  6.4082    2.64638   -0.594133  -2.14926     -0.351711    -1.00583  
C  4.61475   0.903046  -0.676786  -2.19615      0.0963043    1.96943  
C  3.59837   1.32514   -1.53808    1.29553      0.261982     1.06674  
C  2.29405   0.939731  -1.38085   -0.485898    -0.313992     0.147513 
C  1.8834    0.0851758 -0.375564   0.7392      -1.10561      1.07971  
C  0.702992 -0.717806   0.0257613 -1.86056      1.95471     -1.73049  
C -0.419093 -0.0647872  0.345193  -0.182508     1.16217      3.03547  
C -1.76186  -0.509246   0.799161  -0.79866     -1.51372     -1.65135  
C -2.66703  -0.349329   1.89365    3.79457      1.35033     -0.35495  
C -3.91359  -0.792865   1.82853   -2.89706     -0.802871     0.862158 
C -4.43725  -1.48282    0.732713   0.73945     -0.426782     0.120211 
N -5.77166  -1.97343    0.763542  -0.999612     0.530441     0.497111 
O -6.42995  -1.77119    1.78389    0.589623    -0.203964    -0.532035 
O -6.2378   -2.49643   -0.229415   0.358908    -0.117874    -0.0428001
C -3.56113  -1.78698   -0.304066  -0.577259     0.404467    -1.0839   
C -2.29441  -1.24078   -0.296075  -0.287232     0.00467713   1.14263  
C  2.85937  -0.201732   0.572442   0.712634    -0.876839     0.588373 
C  4.14812   0.203106   0.489219   1.64012      0.453813    -1.87205  
H  7.20325   0.0430976 -1.8254    -0.0663679   -0.174239    -0.20652  
H  6.6382   -0.814623  -0.388946  -0.441064     0.874808     0.0251515
H  7.70365   0.624547  -0.264139   0.834775    -0.572401     0.380369 
H  5.65031   3.06916   -1.24728   -0.0667108    1.37563      0.153099 
H  6.43524   3.23993    0.363931  -0.0135773   -1.35753     -0.456119 
H  7.29601   2.70634   -1.15401    1.41732      0.274261    -0.192215 
H  3.86933   2.08394   -2.23112   -0.0737006    0.178233    -0.850753 
H  1.67021   1.36366   -2.10532   -1.35734      0.144326    -0.788231 
H  0.641621 -1.7475    -0.198231   0.435461    -0.93359     -0.0446749
H -0.285354  0.966319   0.66465    0.117485     0.327161    -0.442968 
H -2.3389    0.148424   2.8036     0.101039    -0.000538448 -0.229509 
H -4.57467  -0.649803   2.70178    0.286452    -0.0434829   -0.576797 
H -3.94468  -2.27187   -1.21198    0.213447    -0.0196081    0.572186 
H -1.601    -1.35765   -1.08995    0.000231535 -0.397239    -0.791326 
H  2.68731  -0.874599   1.39727   -0.630708     0.0278616    0.205981 
H  4.89963  -0.101798   1.19523   -0.0488234    0.0080095    0.296407 
36
Energy=-231.517201482 Properties=species:S:1:pos:R:3:forces:R:3
C -3.0511    2.8513    -2.6132     -0.187504   0.605106  -0.515098 
N -2.53692   1.53044   -2.82273    -0.819275   1.75452   -0.453107 
C -3.25246   0.65288   -3.74361    -0.188407  -0.568287   1.46098  
C -1.46905   1.16837   -2.05514     0.299879  -1.67422    1.85059  
C -0.265497  0.642985  -2.53308    -1.55644   -0.0277065  0.0733044
C  0.755974  0.270278  -1.70109     0.0643595 -0.0495114  0.172876 
C  0.68849   0.406408  -0.327624   -1.04613    0.658419   0.491374 
C  1.63631   0.235428   0.752433    1.86148   -1.20498   -1.12719  
C  2.50202  -0.782365   0.705758   -1.6556    -1.79919    0.966848 
C  3.46567  -1.24559    1.72065     2.20445    0.83934    0.52856  
C  3.51279  -2.13473    2.83869    -3.21429    1.0668    -2.55527  
C  4.64282  -2.36377    3.49096     2.30492   -0.955792   2.20421  
C  5.85554  -1.7403     3.18821    -1.12318    0.384576  -0.331911 
N  6.99849  -2.04272    3.97932     2.06313   -0.0949485 -0.0495548
O  7.84825  -2.80734    3.52256    -1.12625    0.506771   0.202603 
O  7.14124  -1.44998    5.03054    -0.445288  -0.178358  -0.116059 
C  5.83766  -0.763254   2.19823     1.14561   -0.558278  -0.523795 
C  4.69626  -0.592447   1.44257    -0.862238  -0.638999   0.855318 
C -0.562872  0.773307   0.15511    -0.516304   0.904689   0.792853 
C -1.61895   1.09693   -0.626976   -0.317888   1.12417   -2.2459   
H -2.29232   3.58459   -2.91071     0.102422   0.168749   0.137797 
H -3.42868   3.17425   -1.62281     0.134556  -0.656249  -0.248419 
H -3.83562   2.91383   -3.35156    -0.549527   0.529536   0.0732947
H -3.55263  -0.116503  -3.03813    -0.902823  -0.792374  -0.258708 
H -4.15448   0.971857  -4.33988     1.39178    0.336217   0.869601 
H -2.50288   0.196181  -4.32223     0.638946  -0.518504  -1.46498  
H -0.246693  0.40698   -3.56915     0.488678   0.125311  -0.705472 
H  1.5712   -0.115888  -2.23027     1.48203   -0.486382  -0.141726 
H  1.76775   0.976593   1.49244    -0.32481    0.683262   0.594273 
H  2.26248  -1.56778   -0.00759141  0.276003   0.0835596 -0.275734 
H  2.60943  -2.64305    3.16884     0.0602181  0.120484  -0.222512 
H  4.6285   -3.05587    4.35168     0.0460904  0.310957  -0.534879 
H  6.77966  -0.293344   1.88462    -0.510623  -0.0260946  0.316227 
H  4.63356   0.0713104  0.617831    0.504283   0.588215  -0.430853 
H -0.754311  0.941545   1.20284     0.385936  -0.417994   0.370301 
H -2.55026   1.45534   -0.226488   -0.108184  -0.142809   0.240152 
36
Energy=-230.42812881 Properties=species:S:1:pos:R:3:forces:R:3
C  4.69312   4.09833   -0.920817   -0.312399  -0.357071  -1.30174  
N  5.17728   2.82926   -0.458465    0.747628  -0.521834   0.665568 
C  6.61824   2.59235   -0.342882   -0.60286    1.04056    2.25818  
C  4.29044   1.81165   -0.261953   -1.00204   -2.10129   -1.50044  
C  4.1251    1.0959     0.926902    1.26287    0.281812  -1.15775  
C  3.23536   0.0620213  1.04506     0.244547   0.169747   0.050239 
C  2.41426  -0.339315   0.00861128 -3.32566    2.54399    0.185408 
C  0.9282   -0.773645   0.301761    1.96765   -1.88184   -0.818051 
C -0.365116 -0.530648   0.0654713   1.00113    1.93723   -0.832722 
C -1.61739  -1.28361    0.0884176  -0.559245  -2.23518    1.4321   
C -2.0223   -2.30957   -0.820585    2.64956    2.38602   -0.344186 
C -3.01103  -3.14082   -0.526833   -2.42632   -2.08312   -0.438105 
C -3.76494  -3.0686     0.646826    0.398956   0.552453  -0.353946 
N -4.81263  -4.00889    0.854304   -1.13202    0.0257378  1.20736  
O -5.05869  -4.36025    2.00814     0.522797   0.312785  -0.747759 
O -5.49861  -4.33377   -0.0947245   0.465866  -0.0983378 -0.205447 
C -3.50464  -2.0048     1.50449     0.0790734 -0.64075    1.01247  
C -2.41176  -1.19836    1.26315     0.554753   0.161518  -1.41708  
C  2.69331   0.260925  -1.21425    -1.03998    0.0400222 -1.01436  
C  3.60253   1.24764   -1.39151     1.02861    1.56748    1.3981   
H  4.66147   4.01248   -2.01333    -0.0486628  0.59493   -0.427453 
H  5.19073   5.06242   -0.695808    0.185234  -1.01748    0.480211 
H  3.66585   4.12128   -0.59103    -0.340506   0.447388   0.186236 
H  6.74866   3.35483    0.419586    1.6056     0.0649304  0.750271 
H  7.05825   1.62427    0.0314844  -1.21979    0.87361   -0.724224 
H  7.10992   2.98215   -1.18642     0.667303  -0.131774  -1.43377  
H  4.83754   1.29994    1.68867     0.0818027  0.224044   0.822542 
H  3.25779  -0.367127   1.99851    -0.630436  -0.823481   1.17698  
H  1.2115   -1.74183    0.612526   -0.761468  -1.82979    0.701211 
H -0.614065  0.505455  -0.152778    0.105407   0.345161  -0.377957 
H -1.51368  -2.42306   -1.7755      0.123475   0.0940298  0.272018 
H -3.29076  -3.915     -1.26335     0.156837   0.326115   0.506755 
H -4.02942  -1.94528    2.46761     0.0898699  0.106668  -0.588254 
H -2.1008   -0.42235    1.91569    -0.157688   0.387826   0.783726 
H  2.11619   0.0626402 -2.10325    -0.357009  -0.578744   0.0308477
H  3.73948   1.74927   -2.33267    -0.0229127 -0.183349  -0.236975 
36
Energy=-231.679581439 Properties=species:S:1:pos:R:3:forces:R:3
C  6.26415   -0.722637    2.71032   -0.859846   -0.804889   0.600641 
N  5.72218    0.373577    1.96182    2.08636     0.728948  -0.41395  
C  6.46333    1.6289      1.97748    0.00759091 -0.738183   1.14524  
C  4.53514    0.21695     1.30833   -2.12732     0.477007   0.475057 
C  4.31617    0.464141   -0.0495908  0.540265    0.462904   1.46013  
C  3.08751    0.315853   -0.635184  -0.592797   -0.14925   -0.0750734
C  1.9742    -0.112693    0.0622236 -0.465431   -0.859795   1.71242  
C  0.589866  -0.604483   -0.169728   0.637538    1.49712   -2.50983  
C -0.305171   0.255076   -0.667338  -0.401323   -0.103815   1.00243  
C -1.61442   -0.0705581  -1.19109   -1.64164     0.104701  -0.768859 
C -2.44549   -1.21223    -0.970361   3.39985     0.714131   1.22897  
C -3.64748   -1.30713    -1.51908   -2.93118    -1.13491   -0.909446 
C -4.18665   -0.349297   -2.38101    1.08991    -0.186421   0.154447 
N -5.47253   -0.576208   -2.945     -1.70295     0.802027  -0.299282 
O -6.46848   -0.339073   -2.26148    1.14916    -0.413463  -0.214967 
O -5.53701   -0.902782   -4.11375    0.324862   -0.09042    0.205657 
C -3.36686    0.715791   -2.73954   -0.813959    0.763577   0.159218 
C -2.15857    0.881031   -2.09479    0.426648   -1.0649     0.776217 
C  2.15363   -0.200093    1.43835    0.108988   -0.65279    1.11523  
C  3.33576   -0.00788494  2.06869    2.4966     -0.396569  -0.490744 
H  5.46508   -1.04561     3.38792    0.168012   -0.285166   0.322752 
H  7.17904   -0.624794    3.32768   -0.551502    0.669338  -0.783953 
H  6.38351   -1.51453     1.98697    0.529739   -0.738595  -0.0469076
H  6.27807    1.92432     3.00614    0.679164    0.714565   0.546966 
H  7.57373    1.65779     1.78487   -1.18917    -0.521591  -0.17231  
H  5.91679    2.32177     1.40609   -0.241559    0.891551  -1.10912  
H  5.12315    0.920396   -0.569301   0.471695   -0.077979  -0.708682 
H  3.10618    0.559549   -1.65205   -0.601206    0.0464259 -1.45049  
H  0.384726  -1.63818    -0.229659   0.184067   -0.946035   0.171467 
H -0.0927499  1.30687    -0.489203  -0.0435187  -0.0329472 -0.68734  
H -2.09683   -2.02562    -0.337689   0.0429521   0.25872   -0.0285261
H -4.25128   -2.21095    -1.32267    0.246489    0.560913  -0.0349393
H -3.77158    1.52392    -3.36377    0.323787   -0.517094   0.0984139
H -1.51909    1.71219    -2.25275    0.0635657   0.74277   -0.454347 
H  1.37886   -0.545774    2.10389   -0.584214    0.179917  -0.213816 
H  3.46252   -0.161718    3.12531   -0.229612    0.100188   0.197333 
36
Energy=-231.00366714 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76657   1.17688    0.6144      0.400631  -0.678921   -0.178598  
N  5.76215   1.92191   -0.0840976   1.97259   -0.25466     1.01178   
C  6.10551   3.29451   -0.449357   -1.81761    0.0638149   0.579899  
C  4.53737   1.33769   -0.222817   -2.36032    0.539518    1.18059   
C  3.84029   1.18685   -1.42462     0.863158   0.979102    1.14361   
C  2.59677   0.617399  -1.4869     -0.566438  -0.503565    0.141476  
C  1.94371   0.12516   -0.373031    0.0795004 -0.768574    2.15557   
C  0.814249 -0.782251   0.0548648  -1.41789    0.859205   -2.82242   
C -0.4286   -0.289732   0.0721498  -1.69225    2.66942     0.729211  
C -1.84617  -0.727161   0.18291     0.445563  -3.13617    -0.0474283 
C -3.07335  -0.308596  -0.418463    3.36892    2.05566     0.331342  
C -4.1248   -1.1126    -0.472288   -3.00955   -0.937199   -0.265566  
C -4.15186  -2.39543    0.0797051   0.431312   0.357412    0.684968  
N -5.33463  -3.1833     0.0262726  -1.06378    0.11969    -0.787581  
O -6.39473  -2.59408   -0.1843      0.747338  -0.210138    0.253344  
O -5.25706  -4.39342    0.106149    0.348291   0.136679    0.305942  
C -3.03148  -2.80202    0.79696     0.320393  -1.10679    -0.400908  
C -1.8954   -2.02001    0.76978    -0.711003   0.836042   -0.266398  
C  2.56227   0.421617   0.836534    0.627676  -0.225453    1.05715   
C  3.76456   1.0325     0.950576    2.23731    0.119558   -1.28139   
H  6.6994    0.12486    0.313206   -0.0407134 -0.035602    0.131266  
H  6.81612   1.18412    1.7213     -0.292133   0.418636   -0.315431  
H  7.68812   1.5513     0.195914    0.658788  -0.00867765  0.283242  
H  5.1322    3.74116   -0.267902   -0.0723067  1.14662     0.0841797 
H  6.89396   3.92247    0.0555486  -0.710312  -1.51755    -0.255918  
H  6.18949   3.27217   -1.49707     0.880619   0.521155   -1.53343   
H  4.2649    1.67722   -2.26649     0.19043   -0.130824   -0.80286   
H  2.22127   0.602178  -2.46287    -1.00885   -0.448927   -1.11845   
H  0.942107 -1.82804   -0.00983831  0.508679  -0.951314   -0.100952  
H -0.504665  0.781985   0.241725    0.557145   0.591708   -0.815911  
H -3.15765   0.687416  -0.847759    0.230115  -0.158015   -0.00540367
H -5.05287  -0.742687  -0.943347    0.519563  -0.323543    0.194051  
H -2.98476  -3.82536    1.19335    -0.16644    0.576845    0.0354731 
H -0.978247 -2.3033     1.22065     0.298782  -0.664575    0.453158  
H  2.17862   0.0785197  1.78406    -0.62569   -0.0172216   0.0140598 
H  4.256     1.17595    1.89615    -0.13151    0.086641    0.228335  
36
Energy=-232.179869141 Properties=species:S:1:pos:R:3:forces:R:3
C  5.27884  -3.90205     1.14977  -0.976054  -0.732946  -0.178646  
N  4.82592  -2.74372     1.86363   0.434439   1.23304    1.22087   
C  5.39759  -2.41293     3.16981   1.84786    0.595606  -1.69463   
C  3.76712  -2.03142     1.38175  -2.69975   -0.207811   0.287197  
C  3.76462  -0.659765    1.11422   0.323307  -1.00597    0.942973  
C  2.65343  -0.00117125  0.660321  0.648889  -0.310478   0.293739  
C  1.45586  -0.642593    0.407517  0.405368  -0.0472029  0.290522  
C  0.35253  -0.024253   -0.247223 -0.538387   0.59399   -0.506871  
C  0.275083  1.25382    -0.632043  0.926958   0.922269  -0.00484792
C -0.718308  2.04564    -1.33799  -2.0213    -0.0807749 -0.365636  
C -1.3421    1.70193    -2.57717   2.61498   -1.47138    1.54781   
C -2.4168    2.34414    -3.01012  -2.42166    0.928152  -1.95611   
C -3.00173   3.42112    -2.34      0.804347   0.0173086 -0.158388  
N -4.12409   4.07739    -2.91619  -1.32973   -0.173085   0.139094  
O -5.02771   3.38695    -3.38747   0.98709    0.202602   0.137253  
O -4.18818   5.28883    -2.84497   0.307943   0.0217537  0.0757328 
C -2.35537   3.88627    -1.19945  -0.690629   0.100784   0.662325  
C -1.3011    3.16277    -0.681729  0.854178  -0.838957  -0.823951  
C  1.41119  -1.96764     0.826805 -0.941576  -0.894676  -0.564169  
C  2.46777  -2.64504     1.33324   2.36837    0.171034  -0.592061  
H  4.43232  -4.59874     1.15149   0.14158   -0.538775  -0.142643  
H  6.16739  -4.48668     1.46027  -0.446976   1.01707    0.303382  
H  5.38949  -3.5657      0.13036   0.429332  -0.168144  -0.570108  
H  6.42242  -2.57676     2.84945   1.09045    0.48198    0.997564  
H  5.31723  -1.38236     3.61969  -0.48786   -1.1905    -0.926056  
H  5.21258  -3.18893     3.85453  -0.817664  -0.700948   1.23379   
H  4.63024  -0.129053    1.42814   0.632013   0.52446   -0.282277  
H  2.82974   1.02152     0.530845 -0.289123   1.35462   -0.440358  
H -0.468641 -0.659569   -0.437656 -0.820439  -0.675294  -0.275314  
H  1.10369   1.88662    -0.322065  0.0768905  0.0599191  0.0374528 
H -0.937789  0.895605   -3.18529   0.0317646  0.0696058  0.287075  
H -2.86102   2.04529    -3.97625   0.106327   0.16453    0.584368  
H -2.81437   4.68914    -0.606786  0.375286  -0.242348  -0.42472   
H -0.813863  3.40677     0.228084 -0.020045   0.532395   0.714162  
H  0.549951 -2.59726     0.670145 -0.620991   0.373555   0.0356043 
H  2.42544  -3.69229     1.5734   -0.285188  -0.0853959  0.115857  
36
Energy=-231.235535822 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63454    -1.58713   0.854771    1.46894    0.198606   0.111866 
N  6.10617    -0.290916  0.543853   -1.21353    0.494817  -0.895141 
C  6.87773     0.947757  0.603668    1.34402   -2.12993   -0.855267 
C  4.76731    -0.250716  0.286031   -2.50357    0.701257   1.08118  
C  4.1753      0.300363 -0.853637    0.938636   0.0925693  1.2984   
C  2.8185      0.335287 -1.0336     -0.503449  -0.0550218  0.0536089
C  1.92932    -0.192284 -0.116797    0.113769  -0.987614   1.28116  
C  0.494474   -0.51569  -0.0148274  -0.754584   1.83878   -2.22425  
C -0.385261    0.477949 -0.176983   -0.86713    2.86626    2.13952  
C -1.86823     0.621079 -0.121082   -0.562502  -2.34054   -1.40983  
C -2.8679      1.57643   0.240536    4.0804     0.134633   0.751147 
C -4.13284     1.42203  -0.121361   -3.12183    0.283488  -0.104485 
C -4.60921     0.317654 -0.831634    0.666714   0.0736325  0.466652 
N -5.99347     0.250991 -1.15411    -0.878256  -1.22634   -0.841221 
O -6.31384    -0.131343 -2.27951     0.580615   0.399734   0.732616 
O -6.80364     0.458968 -0.272547    0.29177    0.446994   0.0497418
C -3.70652    -0.708563 -1.09052    -0.263668  -0.183224  -1.36004  
C -2.36917    -0.51341  -0.814101   -0.673987   0.776779   0.788666 
C  2.50667    -0.590143  1.084       0.197584  -0.977711   0.829165 
C  3.83772    -0.590342  1.32898     2.08981   -0.355014  -1.38485  
H  7.16021    -1.9794   -0.023731   -0.0212114 -0.253752  -0.194981 
H  6.00341    -2.4133    1.23798    -0.18092    1.14102   -0.210291 
H  7.39815    -1.3346    1.57429     0.533377  -0.762013   0.70682  
H  7.82589     0.483494  0.859014    0.910364   0.695825  -0.216302 
H  7.01979     1.5832   -0.31663    -0.596916  -0.872437   0.774312 
H  6.61872     1.49763   1.46146    -0.796892   1.1322     0.78043  
H  4.83127     0.827793 -1.5025      0.208044   0.0390531 -0.808375 
H  2.55445     0.797693 -1.93371    -1.01789    0.393449  -1.13823  
H  0.148037   -1.51115  -0.0719044   0.197038  -1.03123    0.305471 
H  0.00404413  1.47948  -0.00820103  0.564205   0.159566  -0.452191 
H -2.59676     2.45495   0.822017    0.146469  -0.136002  -0.145462 
H -4.87015     2.18505   0.185603    0.390896  -0.410377  -0.274862 
H -4.0221     -1.56579  -1.70051     0.0508519  0.295988   0.507674 
H -1.61179    -1.21377  -1.06022    -0.0799958 -0.752618  -0.429861 
H  1.93735    -1.04352   1.87963    -0.620179   0.245743   0.0199272
H  4.26123    -0.979876  2.23732    -0.116994   0.0634257  0.26729  
36
Energy=-233.634144021 Properties=species:S:1:pos:R:3:forces:R:3
C -3.01757  -4.56724   2.57749     0.469874   1.10025    0.43849  
N -2.75267  -4.40534   1.16867    -0.309262  -0.233782   0.693165 
C -2.52192  -5.6192    0.456844    0.656973  -0.092134  -0.260462 
C -2.32354  -3.23951   0.66435     0.174319   1.03759   -1.15579  
C -1.97058  -2.21275   1.53684     0.150653   0.714689  -0.652781 
C -1.57238  -0.980674  1.03971     0.374982  -0.115223   1.12705  
C -1.44577  -0.7171   -0.322789   -1.1839    -1.01611    0.048811 
C -1.03469   0.549722 -0.802887    0.139917   0.479443  -0.97926  
C -0.46742   1.52069  -0.0636616   0.452545   0.707786   0.485494 
C -0.169822  2.87801  -0.462641    0.790144   0.675079   0.663817 
C -0.609079  3.41339  -1.66251     0.208419   1.28971   -0.35956  
C -0.324081  4.71936  -2.05238    -0.19277   -0.26158    0.652808 
C  0.473593  5.50159  -1.21304     0.207931   0.745432  -0.578052 
N  0.857197  6.82949  -1.62731     0.0176044  0.199906   1.00786  
O  0.374939  7.27901  -2.64175    -0.0428455  0.0239887 -0.4332   
O  1.604     7.46298  -0.883835   -0.311147  -0.455014  -0.498147 
C  0.932267  5.04983   0.0186923  -0.0907498 -0.942867   0.372718 
C  0.576987  3.77194   0.391779   -0.236426  -1.34722    0.0266867
C -1.95932  -1.72745  -1.18971     0.745748   0.809645  -0.22804  
C -2.30824  -2.96664  -0.74667     0.318355   0.378181   1.81016  
H -3.74251  -5.33247   2.62918    -0.825073  -0.886596   0.42492  
H -3.44566  -3.6414    3.02634     0.12505   -0.673642  -0.426556 
H -2.13303  -4.84311   3.19622    -0.262779   0.0736782 -0.446392 
H -3.28171  -5.80493  -0.308972    0.121873  -0.136286   0.136661 
H -1.51854  -5.54854   0.00836345 -0.278475  -0.253402  -0.295078 
H -2.47236  -6.40154   1.20056    -0.212143  -0.522495  -0.175708 
H -2.00236  -2.45237   2.58064     0.188612   0.54976    0.186947 
H -1.30707  -0.197398  1.76294    -0.0880476 -0.452798  -0.347006 
H -1.16731   0.698508 -1.88465    -0.0669998  0.0657452  0.496656 
H -0.163599  1.3239    0.961263   -0.22737   -0.109946  -0.0835971
H -1.21225   2.86202  -2.32496    -0.561756  -0.719228  -0.50994  
H -0.809861  5.13731  -2.93228     0.501397  -0.0541602  0.170554 
H  1.55491   5.64744   0.684396   -0.298946  -0.0189917 -0.432046 
H  0.903566  3.35233   1.35621    -0.135031   0.378783  -0.488084 
H -2.02779  -1.50148  -2.25605     0.170036  -0.133322   0.277942 
H -2.53939  -3.72031  -1.4356     -0.490709  -0.804868  -0.671045 
36
Energy=-232.980429797 Properties=species:S:1:pos:R:3:forces:R:3
C -5.07265  -2.52336     3.46856  -0.485402  -0.520274   -0.556261  
N -3.68343  -2.72592     3.13597  -0.184827  -0.206759   -0.643892  
C -2.89516  -3.43838     4.08754  -0.533064  -0.0824458   0.637896  
C -3.06477  -1.93922     2.24377   1.06578    0.445116   -1.18593   
C -3.72156  -0.806418    1.76896   0.796009   0.338367   -0.745133  
C -3.12374  -0.00469685  0.807931 -0.958201   0.295707    0.670337  
C -1.84192  -0.239499    0.314243 -1.49844   -1.09178    -0.0663666 
C -1.41698   0.68682    -0.686029  1.28769    0.0215732  -0.723356  
C -0.130599  0.647925   -1.0794    1.11277   -0.301715   -0.756257  
C  0.605928  1.48731    -2.00385  -1.23095    2.26485    -0.231814  
C  1.65678   1.0967     -2.81772   0.243882   0.626771   -0.386784  
C  2.3221    1.98076    -3.66305  -0.560754   0.325719    0.165291  
C  1.93588   3.32367    -3.65288   0.345169   0.265319   -0.329295  
N  2.64401   4.29863    -4.44707  -0.332152  -0.00213342 -1.22      
O  3.84519   4.36579    -4.31907   0.193344  -0.033915    0.171963  
O  2.00498   4.94843    -5.27241   0.246282  -0.376593    0.946115  
C  0.875274  3.792      -2.88645  -0.483099  -0.476853    0.435763  
C  0.206344  2.87153    -2.10947  -0.251482  -0.882278    0.681086  
C -1.25886  -1.48389     0.698494  0.671489   1.21558    -0.509093  
C -1.78665  -2.27075     1.67619  -1.54646    1.29683     0.175523  
H -5.0589   -2.30511     4.50102  -0.61129    0.406412    1.39351   
H -5.67765  -3.44544     3.30839   0.500025   0.338864    0.00804414
H -5.58691  -1.70356     2.91648   0.465968  -0.976134    0.527842  
H -1.87573  -3.63831     3.74251  -0.552773   0.0216168   0.222252  
H -2.88844  -2.85166     5.01954   0.400401  -0.111263    0.0954892 
H -3.45476  -4.33921     4.29484   0.28448   -0.688079    0.210971  
H -4.67511  -0.597344    2.21052   0.0714202  0.700708   -0.482313  
H -3.6786    0.876548    0.45793   0.317046  -0.347673    0.222274  
H -2.11303   1.38467    -1.17436   0.284883  -0.345933    0.677182  
H  0.522984 -0.152127   -0.741382 -0.26041   -0.0176108   0.317592  
H  1.98098   0.0967583  -2.85868   0.16233   -1.09836     0.155642  
H  3.04166   1.59812    -4.38464  -0.0140377  0.316702    0.397948  
H  0.561961  4.83577    -2.86759   0.272206  -0.34918    -0.221482  
H -0.64553   3.17412    -1.4805    0.559375  -0.0305226  -0.423548  
H -0.327387 -1.78471     0.214035 -0.247447   0.0658063   0.275638  
H -1.24878  -3.09787     2.02642   0.470233  -1.00643     0.0931585 
36
Energy=-233.004641665 Properties=species:S:1:pos:R:3:forces:R:3
C -6.74099   -0.326091  -1.33344   -0.792156   -0.433469    0.180624 
N -6.07007   -0.0245003 -0.0921211 -1.34018    -0.929316    0.439785 
C -6.80124    0.770982   0.83856   -0.0360942   0.550517   -0.0941563
C -4.73661   -0.110723   0.0179012  1.5668     -0.31631     0.764187 
C -3.97342   -0.309183  -1.13023    0.507367   -0.0636596   0.527958 
C -2.59703   -0.452608  -1.03698    0.0483986   0.255852   -0.73606  
C -1.90331   -0.350615   0.167293  -2.85835    -0.892099    0.283203 
C -0.503705  -0.600303   0.15041    2.51647     0.305278    0.640981 
C  0.386212   0.405193   0.24019   -0.321575    0.249137    0.562362 
C  1.83532    0.377666   0.244262   1.32029    -1.76209    -1.55626  
C  2.66906    0.985735   1.16859    0.689316   -0.130216   -0.221155 
C  4.05738    0.910621   1.09283   -0.346488   -0.608249   -0.242686 
C  4.62545    0.227949   0.013986   0.701799    0.309823    0.157964 
N  6.06041    0.204164  -0.135763   0.120936   -0.821255   -0.64364  
O  6.74681    0.526715   0.806864   0.0460682   0.274212    0.175821 
O  6.51079   -0.213498  -1.20089   -0.368616    0.420074    0.677456 
C  3.86095   -0.431531  -0.94113   -0.80428     0.0658104  -0.108728 
C  2.49183   -0.381652  -0.794633  -1.14376     0.363963    0.289611 
C -2.71762   -0.303681   1.33811    1.52427     0.326878   -0.347967 
C -4.06415   -0.108871   1.28812   -0.273904    0.0411039  -2.07609  
H -6.33637    0.368336  -2.01744    0.00568062  0.715431   -1.52305  
H -7.8387    -0.150154  -1.25602    0.79555    -0.168906    0.0996637
H -6.60981   -1.36107   -1.72452    0.188796    0.5558      0.572912 
H -6.68144    0.428522   1.87133   -0.205919    0.122092   -0.224163 
H -6.45929    1.81176    0.725693  -0.0719182   0.0560743   0.47108  
H -7.82779    0.745963   0.50211   -0.399164    0.00734196  0.543148 
H -4.51168   -0.312399  -2.05662    0.490389   -0.210685   -0.349978 
H -2.03395   -0.611941  -1.96677   -0.179526    0.159753    0.430448 
H -0.149983  -1.64164    0.170978  -0.132482    0.418235   -0.290126 
H  0.0477274  1.42498    0.40441   -0.430455   -0.0891793  -0.112967 
H  2.28613    1.50921    1.99683   -0.663977    0.524753    0.743156 
H  4.66299    1.2811     1.91799   -0.0367049   0.0785991  -0.518004 
H  4.28874   -0.96804   -1.78796    0.096591    0.246299    0.448323 
H  1.82682   -0.885214  -1.5137     0.494778    0.230249    0.383763 
H -2.22402   -0.382654   2.30917   -0.105059    0.176082   -0.278417 
H -4.59852    0.0655381  2.17137   -0.602898   -0.0279249   0.930999 
36
Energy=-232.951707675 Properties=species:S:1:pos:R:3:forces:R:3
C -5.145    -3.99685   0.0943712 -0.19594   -0.924322  -0.00376207
N -4.14045  -3.67747   1.07969   -0.406572  -0.842118   0.059062  
C -4.45335  -4.00612   2.4327    -0.554518  -0.931033   0.0214102 
C -3.20765  -2.74316   0.846017   1.53565    0.859771  -0.0673543 
C -3.32388  -1.93743  -0.284175   0.724418   0.194241   0.21675   
C -2.34549  -0.998414 -0.575256  -0.613934   0.591304  -0.332812  
C -1.24736  -0.765758  0.250516  -1.07938   -2.57744    0.292043  
C -0.248771  0.159575 -0.14828    1.54528    1.87643   -0.0562079 
C -0.421571  1.49366  -0.111097  -0.328574  -0.640786   0.600133  
C  0.496898  2.55013  -0.483775   1.26709    0.500918  -2.30087   
C  1.22965   3.33837   0.388576   0.379545   0.413593  -0.489188  
C  2.10751   4.32711  -0.0479652 -0.0793304 -0.38616   -0.515678  
C  2.21631   4.55595  -1.42218    0.330461   0.602714  -0.0432068 
N  3.04775   5.62776  -1.91429    0.79281   -0.506176  -0.554177  
O  3.30754   6.53809  -1.16094   -0.100528   0.205251   0.189702  
O  3.51161   5.52235  -3.04809   -0.611946   0.0544618  0.725073  
C  1.53711   3.79277  -2.36445   -0.512775  -0.564999   0.18478   
C  0.724761  2.78574  -1.8907    -0.866378  -0.732432   0.798421  
C -1.07185  -1.70446   1.31077    0.558941   1.23494   -0.378469  
C -2.03207  -2.60386   1.66104   -1.38509    0.410888  -1.41522   
H -5.65964  -3.08679  -0.0495668 -1.29137    0.870828  -0.692554  
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H -4.30699  -3.18787   3.14495    0.0238876 -0.173969  -0.23369   
H -5.49818  -4.35421   2.44073    0.257537   0.299288   0.435597  
H -3.83973  -4.86882   2.64918    0.262356  -0.314583   0.917407  
H -4.20982  -2.07655  -0.870439   0.210468   0.342027  -0.505277  
H -2.47425  -0.387014 -1.4789     0.0768694 -0.163024   0.459793  
H  0.738718 -0.252948 -0.402484  -0.369773   0.250527  -0.0473603 
H -1.32872   1.91827   0.311162  -0.219519  -0.319668  -0.0906291 
H  1.18021   3.20135   1.43042   -0.260534  -0.341106   1.02913   
H  2.76425   4.81885   0.667414  -0.355967   0.133921  -0.349444  
H  1.61136   3.95867  -3.43912    0.188715   0.122      0.464545  
H  0.160361  2.141    -2.58252    0.402201   0.413189   0.310934  
H -0.144813 -1.65991   1.88649   -0.326241   0.0990966 -0.060416  
H -1.92118  -3.17096   2.53407    0.152798  -0.805343   0.816444  
36
Energy=-233.172492907 Properties=species:S:1:pos:R:3:forces:R:3
C -6.61592    -1.99934   0.0455295  0.437481  -0.816374   0.512692 
N -5.97134    -0.76325   0.417082  -0.43925   -0.73048    0.0349758
C -6.83326     0.367552  0.525628   0.325689   0.57223   -0.302531 
C -4.65256    -0.592293  0.246033   1.46479    0.561881   0.384887 
C -3.93031    -1.55342  -0.457261   1.01543    0.383036   0.213839 
C -2.55706    -1.42531  -0.603933  -0.825746  -0.680023  -0.79654  
C -1.84153    -0.330103 -0.123886  -0.977429  -1.20771    0.642777 
C -0.440245   -0.381797 -0.396871   0.725308   0.905274   0.436189 
C  0.368769    0.445672  0.290026   0.928095   0.597843   0.3255   
C  1.76879     0.723846  0.0598766  1.08683    0.0737767  1.05871  
C  2.34778     0.619653 -1.19438    1.19688    0.159124  -0.14332  
C  3.69904     0.867    -1.42178   -0.30947    0.316545   0.47948  
C  4.50575     1.19172  -0.327957   0.752896   0.394699  -0.417509 
N  5.91897     1.41953  -0.516131   0.0838718 -1.14062   -0.626324 
O  6.52889     2.08234   0.291588  -0.104498   0.271428   0.171199 
O  6.44675     0.826043 -1.45475   -0.330351   0.531486   0.300886 
C  3.99921     1.34244   0.957473  -0.928004  -0.0713222  0.256184 
C  2.64593     1.14664   1.12699   -1.29738   -0.463837  -0.0399697
C -2.57539     0.554843  0.721355   1.31038    0.210138  -0.646052 
C -3.92968     0.494685  0.847358  -0.1463    -1.57465   -1.15717  
H -7.52381    -1.69377  -0.397358  -1.18374   -0.303156  -0.685041 
H -6.84876    -2.63203   0.932887   0.209849   0.396681  -0.329626 
H -6.04705    -2.64192  -0.664973  -0.731998   0.585575   0.559486 
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H -6.39018     1.17193  -0.0822823 -0.194907   0.170197   0.391573 
H -7.76039     0.092397  0.0436086 -0.537609   0.330922   0.276459 
H -4.50339    -2.35206  -0.883513   0.796931  -0.26459   -0.209774 
H -2.02575    -2.20836  -1.16206   -0.245494   0.432682   0.171696 
H -0.00756802 -1.08118  -1.12734   -0.567018   0.469093   0.291017 
H -0.0134302   1.00874   1.1376    -0.143552  -0.111248  -0.185462 
H  1.77954     0.378796 -2.0463    -0.79084   -0.265751  -0.692221 
H  4.07434     0.912239 -2.44256    0.114476  -0.244621   0.438795 
H  4.61499     1.59525   1.82053   -0.0274712 -0.0364429 -0.513003 
H  2.17828     1.25338   2.11834    0.393028  -0.0234829 -0.496797 
H -2.02317     1.33641   1.2477    -0.310571  -0.101869  -0.269816 
H -4.43946     1.25216   1.35965   -0.585197   0.65577    0.741015 
36
Energy=-233.074313903 Properties=species:S:1:pos:R:3:forces:R:3
C -1.93402   -3.32489   4.48338    -0.845904    0.617326  -0.321885  
N -1.07557   -3.50485   3.33798    -0.808696   -0.669681   0.980888  
C  0.0703085 -4.31446   3.59569     0.475277   -0.146626  -1.08381   
C -1.10146   -2.64552   2.30912     0.316525    0.476427  -1.68643   
C -1.84507   -1.47337   2.42385     0.187338    0.0188252 -0.793362  
C -1.92916   -0.593009  1.35539     0.0152883   0.739338   0.58206   
C -1.2475    -0.788326  0.155756   -0.408528   -2.29814    1.30207   
C -1.43706    0.116557 -0.920065    0.437427    1.33088   -1.96711   
C -0.927272   1.36188  -0.937618    0.395858    0.238083   0.618307  
C -1.06061    2.44561  -1.89051    -0.614702   -0.724049  -2.62918   
C -1.18411    3.78641  -1.56454     0.140467    0.422672  -0.659557  
C -1.3804     4.77811  -2.52204     0.521609   -0.557298  -0.257657  
C -1.49888    4.39235  -3.85988    -0.241079    0.752102  -0.132483  
N -1.78211    5.39154  -4.86165     0.0604459  -0.554805  -0.911237  
O -1.44581    6.53533  -4.65579    -0.0911771   0.213851   0.279568  
O -2.29382    5.00553  -5.91091     0.254828    0.200216   0.800608  
C -1.36079    3.07276  -4.27372     0.0127843  -0.635189   0.454574  
C -1.108      2.13152  -3.29976    -0.194622   -0.633878   1.08194   
C -0.624139  -2.06348   0.00914303 -0.0304901   1.1434    -0.710169  
C -0.474117  -2.93074   1.04787    -1.04817     1.1834     1.33745   
H -1.50993   -3.9411    5.22784     0.125871   -0.491564   1.11889   
H -2.97397   -3.67251   4.28444     0.547627    0.205024  -0.0790763 
H -2.01284   -2.279     4.85919     0.28826    -0.690951  -0.062506  
H -0.167791  -5.23031   4.14594     0.0840521   0.260572  -0.178508  
H  0.498218  -4.5474    2.608       0.0461485  -0.394848   0.587365  
H  0.791949  -3.69184   4.10482     0.584033   -0.138798   0.59091   
H -2.30404   -1.30028   3.3764     -0.368855    0.505847  -0.305997  
H -2.52993    0.317309  1.48712     0.355069   -0.337468  -0.105323  
H -1.9455    -0.274442 -1.81368     0.00134412  0.260523   0.359655  
H -0.268962   1.69699  -0.140221   -0.358492   -0.294994   0.5289    
H -1.10094    4.12286  -0.571295    0.0423725   0.0722553  1.12927   
H -1.32735    5.82581  -2.23153    -0.361082   -0.31284   -0.239771  
H -1.45042    2.75603  -5.31276     0.0399735   0.405745   0.318698  
H -0.984279   1.06824  -3.55857    -0.0308123   0.688493   0.00939787
H -0.214319  -2.32416  -0.969089    0.031854    0.144011   0.315906  
H  0.116612  -3.7871    0.930486    0.438156   -0.997866  -0.272388  
36
Energy=-232.961481193 Properties=species:S:1:pos:R:3:forces:R:3
C -6.17353   2.30863    1.77422    -0.814953 -0.570441   0.440519 
N -5.81356   1.36522    0.74355    -1.72391   0.576      0.2008   
C -6.90762   0.605774   0.229612   -0.432878  0.853944  -0.840845 
C -4.56545   0.892432   0.615763    1.48833  -0.671095  -0.673124 
C -3.63031   1.17091    1.60975     0.584915 -0.354236  -0.570829 
C -2.31986   0.736579   1.47631    -0.202659 -0.0186732  0.924674 
C -1.88165  -0.0342308  0.401256   -2.0727    1.34176    0.111598 
C -0.529405 -0.48155    0.455582    1.64305  -0.638021  -0.915266 
C  0.390352  0.0274143 -0.384678    0.249762  0.0897716 -0.305187 
C  1.72073  -0.47083   -0.652899    1.44209   0.717658  -0.405991 
C  2.12551  -1.74253   -0.281182    1.01266  -0.27179   -0.27912  
C  3.40721  -2.22647   -0.529845   -0.186913  0.425595  -0.652255 
C  4.32965  -1.37357   -1.14167     0.218764 -0.642329   0.139852 
N  5.6816   -1.83456   -1.34748     0.997493  0.797567   0.0536862
O  5.88035  -2.79395   -2.05726    -0.276309 -0.227221   0.175266 
O  6.57559  -1.16394   -0.834797   -0.80054  -0.446575  -0.299232 
C  3.99694  -0.0936897 -1.56928    -0.530913  0.275755   0.269866 
C  2.70098   0.323195  -1.35682    -1.4343    0.224163   0.650555 
C -2.81336  -0.171327  -0.67076     1.52923  -0.639206   0.317813 
C -4.12046   0.192553  -0.558046    0.193528  0.906516   1.95302  
H -5.26479   2.77466    2.0403      0.484915  1.07622    0.420879 
H -6.57855   1.78279    2.66941     0.10276   0.233311  -0.304886 
H -6.92454   3.08099    1.49003     0.478041 -0.725269  -0.320793 
H -7.28924  -0.170524   0.900415    0.103543  0.0632745 -0.032572 
H -7.6911    1.34255   -0.00750147 -0.183917 -0.450668   0.137731 
H -6.55826   0.213177  -0.714552   -0.430849 -0.555595  -0.116337 
H -3.9984    1.70117    2.4649      0.668176 -0.0715648  0.351276 
H -1.61387   0.98187    2.28153    -0.301169 -0.24412   -0.331485 
H -0.239559 -1.27224    1.1632     -0.308063  0.336114  -0.336987 
H  0.173343  0.925137  -0.957833   -0.371477 -0.207664  -0.026148 
H  1.46537  -2.41885    0.18086    -0.813851 -0.485012   0.477945 
H  3.63143  -3.2762    -0.349066    0.173028  0.446724   0.14286  
H  4.70458   0.583264  -2.04777    -0.11068  -0.445667   0.166475 
H  2.36917   1.32433   -1.67382     0.324142 -0.554916   0.0834308
H -2.46356  -0.629708  -1.59832    -0.122654 -0.0531328  0.331976 
H -4.7988   -0.0604036 -1.31432    -0.575703 -0.0911791 -0.939168 
36
Energy=-233.173411783 Properties=species:S:1:pos:R:3:forces:R:3
C -3.61127   0.916568    5.20881  -0.555564  -0.379178  -0.424517 
N -2.3278    0.461012    4.73287  -0.323162  -0.281916  -0.0199276
C -1.22496   0.63367     5.62066  -0.144423   0.513504   0.538422 
C -2.08818   0.311603    3.42218   0.720412  -0.618703  -1.39162  
C -3.03329   0.764321    2.50465   0.447097  -0.391522  -0.843408 
C -2.83231   0.575682    1.14534  -0.827534   0.684966   0.437571 
C -1.67959  -0.00709777  0.62236  -1.18353   -0.87876    1.35107  
C -1.67524  -0.153912   -0.797283  0.983014  -0.571242  -0.97533  
C -0.490696 -0.276971   -1.42398   1.20626   -0.609869  -0.623854 
C -0.161454 -0.380401   -2.83212  -2.17337    0.763543  -1.25598  
C  0.992072 -0.924527   -3.373     0.0505355  0.0283394 -0.824205 
C  1.23839  -0.955031   -4.74311  -0.744468  -0.140863   0.259022 
C  0.298388 -0.373104   -5.59776   0.595659  -0.098023  -0.687451 
N  0.567821 -0.321647   -7.01443  -0.913185   0.446227  -0.239327 
O  1.26319  -1.17984    -7.50807   0.395333  -0.140895   0.0577972
O  0.010733  0.564626   -7.65938   0.385048  -0.470431   0.490276 
C -0.895913  0.169741   -5.13886  -0.239134   0.214836   0.834346 
C -1.12605   0.125442   -3.7811    0.140594   0.0488057  0.984981 
C -0.805509 -0.598371    1.58282   0.345495   0.467984  -1.41625  
C -0.938429 -0.390803    2.9218   -1.67288    1.10371   -0.318022 
H -3.39294   1.40287     6.11965  -0.262657   0.719521   1.08177  
H -4.30486   0.0692255   5.41583   0.463591   0.305267  -0.220859 
H -4.1524    1.614       4.52904   0.534011  -0.330474   0.714251 
H -0.3297    0.0880714   5.3059   -0.42852    0.229603   0.280946 
H -1.02317   1.71379     5.6949    0.4571    -0.0699442  0.030348 
H -1.59088   0.321584    6.5883    0.467505  -0.362139   0.511594 
H -3.87985   1.27565     2.91676  -0.255359  -0.0215413 -0.730763 
H -3.60501   0.944171    0.456774  0.41907   -0.0926816  0.288927 
H -2.60681  -0.236973   -1.37624   0.416779   0.433734   0.561875 
H  0.426322 -0.37995    -0.849544 -0.209057   0.229846   0.379198 
H  1.72643  -1.37387    -2.76846   0.645047  -0.358558   0.863581 
H  2.08717  -1.51904    -5.12569  -0.182185   0.488946  -0.033826 
H -1.63882   0.626977   -5.79231   0.440846  -0.271856   0.0163826
H -2.05344   0.534526   -3.35045   0.531412  -0.218002  -0.451116 
H  0.026788 -1.20235     1.21495  -0.187156   0.251272   0.137684 
H -0.191819 -0.721563    3.57698   0.657376  -0.623509   0.636424 
36
Energy=-232.682085867 Properties=species:S:1:pos:R:3:forces:R:3
C -6.35503   -0.833891  -2.39477    0.486213  -0.782013   -0.178965 
N -5.92109   -0.424092  -1.08132   -0.121809   0.138204   -0.717555 
C -6.82378    0.398297  -0.343109  -0.899912  -0.21162    -0.267287 
C -4.61977   -0.395217  -0.759758   1.66841   -0.12241     0.981726 
C -3.67036   -0.598556  -1.75841    0.712349  -0.00210809  0.731183 
C -2.32004   -0.624104  -1.44264   -0.0877455  0.0983505  -0.852637 
C -1.83724   -0.39525   -0.155617  -2.37648   -1.40576    -0.119743 
C -0.429066  -0.528271   0.0167639  1.96046    0.555583    1.46976  
C  0.249849   0.42222    0.685101  -0.726859  -0.089142   -0.0329112
C  1.6731     0.584536   0.891549   2.04138   -1.08836     1.35544  
C  2.51313    1.16773   -0.0430549  0.664677  -0.0687995   0.432526 
C  3.89044    1.26149    0.138685  -0.12975   -0.066633    0.742332 
C  4.44509    0.704463   1.294      0.401252   0.526286   -0.209173 
N  5.87479    0.750238   1.48862    0.770928  -0.962006   -0.611987 
O  6.32828    1.23473    2.50022   -0.30022    0.115609    0.0221467
O  6.55626    0.194738   0.629083  -0.559001   0.644282    0.420308 
C  3.67065    0.12556    2.29236   -0.588228   0.0914873  -0.0409786
C  2.30657    0.107297   2.09896   -1.44647   -0.112351   -0.747838 
C -2.82989   -0.345479   0.868235   1.62341    0.569699   -0.112879 
C -4.16138   -0.26383    0.596076   0.0545868 -0.111524   -2.08881  
H -7.22946   -0.268637  -2.56696   -1.03614    0.380552   -0.766686 
H -6.61908   -1.91604   -2.42878    0.22492    0.505176    0.174706 
H -5.62368   -0.657202  -3.21649   -0.761251   0.0502985   0.565411 
H -6.34201    1.20436    0.219381  -0.0804465 -0.28581    -0.172781 
H -7.5536     0.800868  -1.06297    0.117498   0.356638    0.463839 
H -7.3633    -0.292927   0.288368  -0.48313    0.223263    0.825186 
H -4.05163   -0.700116  -2.75454    0.780495  -0.157203   -0.163353 
H -1.6054    -0.791855  -2.26003   -0.263274   0.165877    0.386555 
H  0.0920431 -1.44121   -0.307146  -0.275489   0.646977   -0.303389 
H -0.280584   1.2386     1.16849   -0.367253   0.0100749  -0.280343 
H  2.14015    1.60039   -0.926432  -0.647332   0.300639   -0.846516 
H  4.48637    1.8534    -0.5537    -0.0319717 -0.478481    0.162612 
H  4.08794   -0.312957   3.19875    0.0607645  0.286541   -0.392259 
H  1.63392   -0.333046   2.85162    0.49382    0.216936   -0.36349  
H -2.49394   -0.32668    1.90728   -0.0702532  0.131086   -0.297993 
H -4.84136   -0.0814976  1.37098   -0.808149  -0.0693343   0.833848 
36
Energy=-233.033821661 Properties=species:S:1:pos:R:3:forces:R:3
C -6.60872   -0.429228 -1.48429   0.559051    0.684347    1.06613  
N -5.42909   -0.921243 -2.15331  -1.81205     0.312538    0.324718 
C -5.7046    -1.92276  -3.13197   0.895531    0.186081   -0.987028 
C -4.21581   -0.821656 -1.59144   1.82765     0.0259117   0.046855 
C -4.11366   -0.386389 -0.27229   0.690051    0.0846155  -0.24042  
C -2.86744   -0.226305  0.315112 -0.393194    0.0509166   0.634707 
C -1.67574   -0.538273 -0.336371 -2.21604     0.349767   -1.41076  
C -0.447238  -0.436557  0.36857   2.10782     0.543948    0.799786 
C  0.0159625  0.712034  0.895086 -0.99207    -0.543477    0.0457808
C  1.31389    0.979679  1.4783    2.33514     0.334312   -0.573195 
C  1.69294    0.66008   2.77191   0.799124    0.196471   -0.0175636
C  2.96816    0.918878  3.26753   0.150921   -0.106501   -0.662432 
C  3.88378    1.56587   2.43344   0.619976   -0.138079    0.269157 
N  5.20657    1.89261   2.91109  -0.305234    0.0559029   1.40014  
O  5.92695    2.57964   2.22352   0.0601636  -0.146453   -0.264005 
O  5.48575    1.53652   4.05435  -0.0685283   0.037181   -0.797909 
C  3.59228    1.89635   1.11532  -0.799927   -0.0527674  -0.338043 
C  2.33852    1.56839   0.647386 -1.51435    -0.121925   -0.0483768
C -1.79963   -0.830603 -1.72752   1.14606    -0.353759    1.1253   
C -3.00228   -1.04858  -2.32731  -1.29286     0.445183    1.57832  
H -7.39025   -0.583306 -2.17658  -1.09421     0.0570132  -0.441004 
H -6.53832    0.661095 -1.26485   0.1089     -0.596386   -0.176493 
H -6.85259   -0.934103 -0.521503  0.10874     0.032297   -0.493842 
H -6.7647    -2.18057  -3.22127   0.466476    0.0323338   0.0884657
H -5.31761   -1.51087  -4.07722  -0.41256    -0.38552    -0.311546 
H -5.08275   -2.77237  -2.88887  -0.144163   -0.73233    -0.116482 
H -5.0399    -0.220351  0.240018  0.210325    0.235207    0.466156 
H -2.83232    0.123341  1.35601   0.0504684  -0.299774   -0.414566 
H  0.156113  -1.35275   0.449143  0.0161368   0.493767   -0.341899 
H -0.636643   1.57643   0.986949 -0.0895835  -0.00467124 -0.524318 
H  1.03757    0.172024  3.43444  -0.890626   -0.460332    0.479338 
H  3.26037    0.520913  4.23765  -0.00609518  0.466676   -0.238557 
H  4.29518    2.4008    0.452428 -0.0697261  -0.254057    0.442545 
H  2.04271    1.79844  -0.388199  0.290575   -0.129831    0.561491 
H -0.883705  -0.925768 -2.31477  -0.243528   -0.149175    0.211783 
H -3.03688   -1.40333  -3.31171  -0.0983689  -0.149428   -1.14223  
36
Energy=-234.139055245 Properties=species:S:1:pos:R:3:forces:R:3
C -4.47144   0.0106448  0.377524  -0.0858357  0.144397    0.216723  
N -3.64639  -0.25668   -0.765968   0.630805  -0.027528    0.0850116 
C -4.27692  -0.582763  -2.01726    0.0866881  0.181464   -0.097739  
C -2.28056  -0.188248  -0.652887   0.0803549  0.120651   -0.504915  
C -1.63084  -0.346962   0.578457  -0.147629  -0.184631    0.108723  
C -0.264604 -0.273156   0.674619   0.365972   0.00247497  0.258295  
C  0.560173 -0.0352994 -0.435553  -0.478414   0.105093   -0.0801095 
C  1.98754   0.0780738 -0.387822   0.146134  -0.0351753  -0.00493579
C  2.74806   0.177186   0.723635   0.215048  -0.0540551  -0.409244  
C  4.19489   0.23817    0.75376   -0.583228   0.0657378   0.0155484 
C  5.01463   0.257852  -0.3803     0.252137  -0.125173    0.0122202 
C  6.38282   0.332453  -0.259322   0.136553   0.0233774  -0.0607171 
C  6.964     0.379936   1.00871    0.0298754 -0.0680584  -0.39886   
N  8.38051   0.42339    1.14843    0.0499511  0.0501258  -0.162872  
O  9.05172   0.333185   0.138923   0.0883356 -0.0109654  -0.198435  
O  8.84924   0.54894    2.26124   -0.0109883  0.00561052  0.257655  
C  6.16368   0.350943   2.13536    0.0882846  0.037717    0.334626  
C  4.80356   0.290029   2.00935   -0.131237   0.0830807   0.306527  
C -0.096618  0.109644  -1.67231    0.266975   0.112262    0.0324057 
C -1.45743   0.0574606 -1.78199   -0.565195  -0.223852    0.293059  
H -5.39529   0.502222   0.0646541  0.0757263  0.0306642  -0.0338827 
H -3.93506   0.669388   1.0708    -0.185946  -0.0235661  -0.190186  
H -4.74581  -0.891253   0.930413  -0.0229421 -0.197342   -0.0225173 
H -4.53655   0.329413  -2.58333    0.0328195 -0.260818    0.0265502 
H -3.61119  -1.21612   -2.61874   -0.20484    0.213695    0.130184  
H -5.18673  -1.14239   -1.81385   -0.110989  -0.0247139  -0.0263126 
H -2.19619  -0.611313   1.46629    0.0687528  0.144453   -0.167791  
H  0.177178 -0.431793   1.65442    0.0059568  0.0346629  -0.210532  
H  2.44687   0.0895397 -1.37317    0.0746116 -0.00709199  0.203958  
H  2.27236   0.216357   1.69184   -0.0335567 -0.0615569   0.0183032 
H  4.59207   0.174761  -1.36192   -0.149779   0.0910226  -0.182865  
H  7.03139   0.364728  -1.12616   -0.106019  -0.0453628   0.0656114 
H  6.63882   0.379282   3.09595    0.0882618  0.0106091   0.289893  
H  4.18651   0.291955   2.89883    0.0372567 -0.0435376  -0.0645418 
H  0.479988  0.320021  -2.56741    0.0176422 -0.0696771   0.145809  
H -1.91005   0.206845  -2.7499    -0.0215427  0.00600698  0.0153519 
36
Energy=-232.876394813 Properties=species:S:1:pos:R:3:forces:R:3
C -4.62647    0.206437  -0.870991  -0.508689   0.381022   0.261894 
N -3.69345   -0.274313   0.107978   0.32348    0.113217  -0.0738112
C -4.19513   -0.990543   1.25043   -0.0998205 -0.196954  -0.199972 
C -2.35105   -0.0531138 -0.0708406  0.355688  -0.375493   0.23934  
C -1.87323    1.00528   -0.855072  -0.0649902 -0.0686624  0.283824 
C -0.527915   1.21099   -1.02571    1.41611    0.167166  -0.262207 
C  0.443968   0.387047  -0.437595  -0.141754  -2.06745    1.70688  
C  1.90449    0.257226  -0.474035   0.765976   2.17278   -1.18379  
C  2.85597   -0.0318573  0.439576  -1.72604    1.091      0.341382 
C  4.30361    0.175331   0.412547   0.341919  -0.539228  -1.37333  
C  5.05265    1.33506    0.641518  -0.541588  -0.204549  -0.0980924
C  6.41239    1.34786    0.433978   0.40694   -0.167274   0.105418 
C  7.05429    0.1944    -0.0192626 -0.289118   0.42966    0.0952665
N  8.45588    0.204385  -0.270972   0.397095   0.139877   0.0203427
O  9.09746    1.15257    0.137797  -0.038568   0.0802248  0.0229486
O  8.94239   -0.728833  -0.876136  -0.100058  -0.114991  -0.0205864
C  6.32201   -0.953404  -0.258011   0.383356  -0.29317   -0.0565624
C  4.97265   -0.964618  -0.0375315  0.0460763 -0.22923    0.14086  
C -0.0411895 -0.666381   0.360438  -0.654747  -0.0858501  0.0742076
C -1.37787   -0.89598    0.525209  -0.665323   0.299425  -0.0879654
H -4.25445    1.13166   -1.31662   -0.354788  -0.156311   0.0632541
H -5.58631    0.408404  -0.380885   0.123774   0.0582171 -0.0803036
H -4.81667   -0.500222  -1.68268    0.13474   -0.231258   0.0158003
H -4.7574    -0.329771   1.93391    0.0905717 -0.148157  -0.276692 
H -4.83909   -1.81601    0.918706  -0.0275337  0.126917   0.152699 
H -3.34864   -1.41354    1.78601   -0.312594   0.0669974  0.176482 
H -2.56264    1.72967   -1.27662    0.328263  -0.155339  -0.0174819
H -0.224493   2.06548   -1.62416    0.116478  -0.119305   0.0476632
H  2.17787    0.657557  -1.44718    0.955847   0.0533037 -0.0377915
H  2.56463   -0.379624   1.41908   -0.374863  -0.0758888  0.257899 
H  4.57322    2.24472    0.944336  -0.251886   0.159547   0.135419 
H  7.0099     2.23161    0.621237  -0.127603  -0.0507217 -0.0521443
H  6.84087   -1.82113   -0.614589   0.115263  -0.273262  -0.114195 
H  4.41398   -1.87654   -0.205441   0.0149764  0.107794  -0.0488945
H  0.656317  -1.35618    0.824776  -0.139055   0.162267  -0.103314 
H -1.69417   -1.73719    1.12215    0.10246   -0.0563267 -0.0544521
36
Energy=-232.972942544 Properties=species:S:1:pos:R:3:forces:R:3
C  5.93923  -2.9578   -1.54126   0.411284  -0.185969   -0.0903265 
N  5.7143   -1.72428  -0.842927 -0.763742   0.122565    0.495021  
C  6.83263  -1.0263   -0.266808  0.0346237  0.0531438  -0.112544  
C  4.43822  -1.23123  -0.735823 -0.13646    0.503717    0.0774921 
C  3.31337  -2.06117  -0.833061  0.295802   0.0201554   0.0815794 
C  2.04433  -1.55182  -0.726258 -1.0411     0.435903    0.350241  
C  1.79192  -0.187163 -0.518136  1.46486   -0.0833923   0.516211  
C  0.563942  0.548909 -0.30825  -2.30936   -0.51614     0.00324949
C -0.332058  0.363881  0.684985  0.487457  -0.719644    1.92112   
C -1.64576   0.923348  1.06479   0.642967   0.873389   -2.33232   
C -2.29898   1.21183   2.26835   0.585274  -0.495085   -0.159507  
C -3.5213    1.84274   2.27283  -0.319267   0.0073121  -0.159747  
C -4.12418   2.19241   1.06361   0.154471  -0.220646    0.588622  
N -5.4051    2.81463   1.059    -0.306998   0.285833   -0.116009  
O -5.66676   3.55453   0.130636  0.0554201 -0.0356059  -0.148178  
O -6.17148   2.57897   1.97056   0.143479  -0.0848228   0.206211  
C -3.49189   1.90293  -0.130996 -0.363161   0.251951   -0.361213  
C -2.27091   1.2875   -0.129464 -0.665108   0.406261   -0.307703  
C  2.92565   0.64008  -0.407378 -0.201559  -0.00222362 -0.386099  
C  4.19556   0.151365 -0.530095  0.422373  -0.704367   -0.0852921 
H  6.87254  -3.41     -1.19854  -0.0261812  0.0475501  -0.0440462 
H  6.01269  -2.76264  -2.61774   0.092435  -0.0863709  -0.0578995 
H  5.14188  -3.69097  -1.39605   0.212424   0.171331    0.0916762 
H  6.50623  -0.118402  0.270861  0.227308  -0.682596   -0.197394  
H  7.38094  -1.68663   0.41836  -0.101086   0.108565   -0.00686822
H  7.50465  -0.737219 -1.07125   0.340345   0.223905   -0.0575691 
H  3.43147  -3.13683  -0.915144 -0.158225   0.291316   -0.114019  
H  1.2171   -2.25373  -0.784171 -0.0200454  0.212177    0.00455586
H  0.325657  1.1897   -1.1536    0.0474677  0.411208    0.29097   
H -0.100026 -0.315915  1.49077   0.904606  -0.488345    0.054477  
H -1.87612   0.909992  3.20597   0.299624   0.00285038  0.235929  
H -4.03353   2.08789   3.19511   0.107736  -0.102407   -0.0636915 
H -3.98342   2.17504  -1.04404  -0.133524   0.0856507  -0.293726  
H -1.77502   1.0876   -1.07076  -0.216722  -0.00680917  0.147547  
H  2.80123   1.70952  -0.270393 -0.0914496 -0.14762     0.0594038 
H  5.02736   0.835694 -0.468354 -0.0759735  0.0472612  -0.0301541 
36
Energy=-233.33155234 Properties=species:S:1:pos:R:3:forces:R:3
C -0.542295  3.01082   -4.5629    0.333311    0.241892   -0.0343783 
N -1.30016   2.37509   -3.52304   0.203686    0.46612     0.3947    
C -2.73164   2.51894   -3.52531  -0.071132   -0.144908   -0.0475101 
C -0.657974  1.6463    -2.5538   -0.260709   -0.354383    0.18569   
C  0.685836  1.87157   -2.22676  -0.112199    0.0977805   0.0520358 
C  1.31368   1.13232   -1.25691   0.330452   -0.184182    0.53195   
C  0.663174  0.115886  -0.540652 -0.793163    0.56728    -0.321522  
C  1.22063  -0.684869   0.511263  1.32094    -0.407658    0.599714  
C  2.3757   -0.427241   1.16166   0.250982   -0.168093   -1.56048   
C  3.14446  -1.22386    2.11938  -0.984285   -0.577409    0.834111  
C  4.08207  -2.24163    1.91088  -0.484662    0.401705   -0.264008  
C  4.59171  -2.95754    2.96913   0.299502    0.0168212   0.607609  
C  4.16355  -2.67393    4.26689  -0.0351774  -0.034791   -0.756663  
N  4.65706  -3.4327     5.36627   0.445296   -0.426729    0.630456  
O  5.85754  -3.43486    5.55759  -0.0517376   0.0197277  -0.254703  
O  3.86246  -4.03497    6.05886  -0.164015    0.231905   -0.136907  
C  3.2303   -1.67732    4.48256   0.111224   -0.22588     0.55091   
C  2.73673  -0.959838   3.42847   0.0595395   0.218829    0.0396055 
C -0.690505 -0.0970011 -0.863419  0.325315   -0.286112    0.00278132
C -1.32505   0.617855  -1.83959  -0.00874403  0.669208   -0.498067  
H -0.448367  2.34437   -5.42316   0.0797792  -0.0629656  -0.154529  
H  0.459575  3.24925   -4.18648  -0.299728    0.00398847 -0.40555   
H -0.990174  3.94418   -4.91307  -0.146621   -0.0872339   0.193042  
H -3.12178   2.71268   -2.51034   0.201235   -0.0202198  -0.373052  
H -3.02895   3.33361   -4.19914   0.142355   -0.191584    0.289468  
H -3.1641    1.59377   -3.89861  -0.471537   -0.139349   -0.0910091 
H  1.23059   2.69213   -2.68245   0.0219566  -0.306114    0.128392  
H  2.34867   1.37598   -1.03378  -0.137541   -0.140939    0.00840427
H  0.661286 -1.59357    0.719593  0.143166    0.12007     0.198726  
H  2.94503   0.453507   0.905951 -0.143304    0.396765   -0.213757  
H  4.38907  -2.50741    0.918835  0.0357738   0.0602673  -0.312697  
H  5.32968  -3.7376     2.82773  -0.107017    0.0768313  -0.0930372 
H  2.91344  -1.48832    5.48913  -0.159765    0.104983    0.271895  
H  2.02421  -0.165941   3.61273   0.0169217  -0.10722    -0.0493849 
H -1.2462   -0.884478  -0.364394  0.121919    0.113381    0.0423381 
H -2.35491   0.391304  -2.06778  -0.0120183   0.0582158   0.00542498
36
Energy=-232.497919894 Properties=species:S:1:pos:R:3:forces:R:3
C  2.8679     4.96505   2.47263   0.0978726   0.434522    0.253519  
N  2.21316    3.79579   2.98642   0.0255     -0.362804   -0.600653  
C  1.66465    3.83096   4.31592  -0.291514    0.219582   -0.0789839 
C  2.11411    2.67706   2.19801  -0.489773   -0.407971    0.111248  
C  3.0037     2.4338    1.14303   0.105509   -0.0681187   0.432533  
C  2.88924    1.31161   0.362726 -0.0234837  -1.00408    -0.530535  
C  1.88825    0.34894   0.564235 -1.80307     1.62108     0.421839  
C  1.47473   -0.746156 -0.299659  0.898003   -1.59348    -1.18158   
C  0.411948  -1.02612  -1.08432  -1.85326     1.24366     0.791521  
C -0.0133663 -2.13628  -1.96149   2.46811    -0.480329    0.676829  
C -1.23677   -2.67732  -2.37263   0.309821    0.715722    0.608411  
C -1.27899   -3.7841   -3.18834   0.303478   -0.364462   -0.429352  
C -0.0890012 -4.38252  -3.6052   -0.517702    0.625588    0.445335  
N -0.121937  -5.54663  -4.42477  -0.0611212  -0.99656    -0.605335  
O -0.0524015 -6.62696  -3.87177   0.0316547   0.285486    0.103458  
O -0.216315  -5.40912  -5.62726  -0.0179022   0.25231     0.201083  
C  1.1245    -3.86184  -3.19654   0.203883   -0.496599   -0.398832  
C  1.16107   -2.75368  -2.39645   0.193721   -0.504743   -0.489133  
C  1.00569    0.591192  1.63398  -0.110278    0.0612628  -0.331476  
C  1.09472    1.71307   2.4086    0.659915    0.540975    0.237068  
H  3.47135    5.42358   3.25916   0.00551061  0.0754053   0.00685809
H  2.11585    5.68769   2.13426   0.0247615   0.14264     0.0349945 
H  3.52709    4.75909   1.62561  -0.244008    0.00771787  0.307573  
H  1.28916    4.83786   4.57103   0.0962324  -0.410228   -0.19672   
H  0.850485   3.09872   4.40015   0.270622    0.514789    0.164475  
H  2.44403    3.55586   5.02245   0.131284    0.0168075   0.353728  
H  3.84969    3.09284   0.976584 -0.218468   -0.229432   -0.111982  
H  3.62765    1.17026  -0.421574 -0.209303   -0.0625004  -0.0365486 
H  2.3011    -1.44807  -0.219431 -0.06155    -0.70306    -0.53672   
H -0.423099  -0.34264  -1.11247  -0.0230687   0.922274    0.504744  
H -2.16229   -2.26213  -2.02612  -0.224033    0.244767    0.102251  
H -2.21635   -4.20644  -3.52902   0.0346041   0.134391    0.149747  
H  2.02161   -4.34825  -3.52501   0.327434   -0.0938951  -0.0666536 
H  2.11791   -2.34128  -2.10266  -0.16415    -0.152258   -0.108878  
H  0.193168  -0.101202  1.82977   0.14943     0.0166703  -0.118166  
H  0.372119   1.86381   3.19546  -0.0246656  -0.145128   -0.085667  
36
Energy=-233.270675582 Properties=species:S:1:pos:R:3:forces:R:3
C -0.302298   -4.5992    3.14642   -0.145663   -0.349055   0.261603  
N -0.0739587  -4.38403   1.74592    0.49799     0.3643     0.381454  
C -0.113489   -5.51305   0.855111  -0.309648    0.0438927 -0.0127782 
C  0.16941    -3.11304   1.2895    -0.125915    0.167249  -0.560495  
C  0.678578   -2.11089   2.12615    0.0337705  -0.305423  -0.0856037 
C  0.913857   -0.844557  1.65462    0.377682    0.924164  -0.492494  
C  0.662196   -0.473545  0.324837   0.00828004 -1.54549    0.00967755
C  0.904457    0.764464 -0.379534   0.911269    2.03627    0.50071   
C  2.07485     1.43517  -0.442005  -0.204221   -1.58129   -0.557656  
C  2.44946     2.67065  -1.13352   -1.19052     0.7356     0.0885857 
C  2.78262     2.89282  -2.47445    0.0325092  -0.342767   0.41261   
C  2.93258     4.17082  -2.96063    0.0812342   0.390393  -0.0332916 
C  2.76006     5.26102  -2.10644    0.143679   -0.426057  -0.264024  
N  2.94607     6.58787  -2.58891   -0.04394     0.298576  -0.302966  
O  3.09003     6.73957  -3.78642    0.0312767  -0.0541833 -0.0596402 
O  2.9504      7.50017  -1.78798   -0.0183291  -0.0430382  0.140284  
C  2.44072     5.05206  -0.777892   0.120227    0.434562   0.155116  
C  2.27987     3.78007  -0.302803   0.00134194  0.056792   0.185777  
C  0.163802   -1.48768  -0.514855  -0.243123    0.370504   0.165801  
C -0.0935157  -2.74862  -0.0561756  0.0940675  -0.644181   0.662022  
H  0.14424    -5.54869   3.44988   -0.0473959  -0.0106156  0.0533611 
H -1.38076    -4.63486   3.34117   -0.0519342  -0.103206   0.122345  
H  0.118506   -3.81601   3.78197   -0.103122   -0.248514  -0.245024  
H -0.00809081 -6.46745   1.40093   -0.102266    0.556868  -0.160215  
H -1.05794    -5.5082    0.294646   0.0257283  -0.310015   0.0251106 
H  0.704299   -5.42117   0.144421   0.115485   -0.113843  -0.146446  
H  0.97102    -2.34381   3.14495   -0.119868    0.224009  -0.221344  
H  1.33418    -0.122332  2.34894   -0.071976    0.0447002 -0.190498  
H -0.0115961   1.21819  -0.749662   0.242619    0.0229337 -0.418647  
H  2.96524     0.991277 -0.0231879  0.0467158  -0.421069   0.336745  
H  2.96586     2.0695   -3.13597   -0.125774   -0.311021  -0.110131  
H  3.1745      4.36159  -3.99898    0.0107451  -0.0849715  0.112542  
H  2.32362     5.90835  -0.143589  -0.0648894   0.224336   0.212301  
H  2.0064      3.63026   0.733865   0.0182768  -0.0221316 -0.0941596 
H -0.0756822  -1.26189  -1.54908    0.129695    0.0596725  0.117232  
H -0.505123   -3.47837  -0.735927   0.0459878  -0.0379505  0.0121373 
36
Energy=-232.711348305 Properties=species:S:1:pos:R:3:forces:R:3
C  5.01049   1.23363    4.32822    0.463032    0.117635    0.244662 
N  5.03598   0.698383   2.99678   -0.843254   -0.0693894  -0.33885  
C  6.29312   0.315664   2.41125    0.0123594  -0.122857    0.148633 
C  3.8592    0.55498    2.30571   -0.0763349  -0.432332   -0.483928 
C  2.72559   1.32154    2.60714    0.300939   -0.00618558 -0.12458  
C  1.55602   1.16397    1.90815   -1.20152    -0.265604   -0.724448 
C  1.41829   0.237819   0.862888   1.83999    -0.512318   -0.953495 
C  0.352782 -0.1868    -0.0441022 -2.27904     1.29498    -0.0956838
C  0.1999   -0.0619626 -1.37999    1.85616    -0.793556    0.186101 
C -0.871698 -0.416372  -2.32336   -1.18998    -0.0385171   1.46571  
C -1.00518  -1.43576   -3.27283    0.543219    0.459091    0.315425 
C -2.20113  -1.64356   -3.91989   -0.541403    0.0681005  -0.100654 
C -3.29394  -0.823515  -3.63487    0.67225    -0.309564   -0.0279485
N -4.52689  -1.01164   -4.32217   -0.723607   -0.0639257  -0.383919 
O -4.99506  -0.0554096 -4.90885    0.145523    0.0803563   0.207681 
O -5.05004  -2.10672   -4.29171    0.291853   -0.0851853   0.0366023
C -3.16962   0.192556  -2.70599   -0.51217     0.226395   -0.371229 
C -1.9824    0.386458  -2.05603   -0.225985    0.0726202   0.0522711
C  2.56414  -0.519937   0.555021   0.204923    0.0657317   0.227612 
C  3.73074  -0.388272   1.25378    0.359954    0.470784    0.594555 
H  5.7493    2.03326    4.41647    0.0803222   0.0547543   0.117849 
H  5.25579   0.441771   5.0459     0.0992721   0.0313585   0.0804222
H  4.03962   1.64518    4.61535    0.298043   -0.238297   -0.191246 
H  6.15788  -0.483436   1.66088    0.237974    0.535852    0.465423 
H  6.77539   1.18517    1.94488    0.00458552 -0.107387   -0.0731492
H  6.94304  -0.0500598  3.20255    0.160943   -0.121707    0.0284996
H  2.77976   2.11156    3.34921   -0.162432   -0.199145   -0.194477 
H  0.723126  1.80854    2.17494   -0.00981472 -0.129781   -0.125957 
H -0.487816 -0.474078   0.582703  -0.501748   -0.353437   -0.448158 
H  1.03097   0.274162  -1.98132    0.695501    0.246771    0.235595 
H -0.166042 -2.04644   -3.54106    0.267056   -0.206341    0.106701 
H -2.32679  -2.43764   -4.64565    0.125538    0.0699321   0.0803881
H -4.02331   0.812155  -2.51465   -0.219541    0.221448    0.105747 
H -1.90457   1.17028   -1.31342    0.001905   -0.0994406  -0.0712253
H  2.5192   -1.27178   -0.22642   -0.049887    0.177269    0.0679943
H  4.56851  -1.01727    0.995854  -0.124627   -0.0381124  -0.0589205
36
Energy=-233.114718423 Properties=species:S:1:pos:R:3:forces:R:3
C  3.86993   1.04158     5.02948   0.51245    -0.17248     0.041688  
N  2.98371   0.00311579  4.58655  -0.200044    0.0485193  -0.723314  
C  2.70486  -1.1007      5.4661   -0.0915733   0.0713776   0.0460857 
C  2.40898   0.0837902   3.34311  -0.470682   -0.231606   -0.0422678 
C  2.99022   0.824949    2.30563   0.0926666  -0.164659    0.129042  
C  2.40133   0.897356    1.06899  -0.207419   -0.129513   -0.944159  
C  1.19565   0.246344    0.765941  0.311411   -0.70046     0.928041  
C  0.481606  0.156466   -0.483118  0.0728092   0.8424     -1.61788   
C  1.0362   -0.0456711  -1.69767   2.24715    -0.321919   -1.04502   
C  0.58604  -0.0848596  -3.10609  -2.08994     0.401129    1.83113   
C  1.17816  -0.318092   -4.35247   0.345047    0.110437    0.714404  
C  0.42648  -0.297906   -5.5043   -0.257811    0.113466   -0.139096  
C -0.941946 -0.0327707  -5.43324   0.622165   -0.0334671  -0.21296   
N -1.72022   0.0238449  -6.62447  -0.282161   -0.0661893  -0.18153   
O -2.9029   -0.242933   -6.53585  -0.123405    0.0328788   0.125771  
O -1.17491   0.33531    -7.66343   0.269239   -0.0340287  -0.0189055 
C -1.5346    0.208802   -4.20805  -0.557766   -0.00918961 -0.0466336 
C -0.785334  0.174555   -3.06482  -0.845812    0.0242529  -0.717087  
C  0.623112 -0.508087    1.80756  -0.236734    0.398033   -0.0529283 
C  1.18719  -0.575107    3.0501    0.633454    0.153487    0.416277  
H  3.97615   1.80114     4.25177  -0.0362942  -0.141662    0.330861  
H  4.85415   0.605326    5.23752   0.113533    0.138645    0.0202828 
H  3.53615   1.54378     5.94095  -0.259146   -0.160142    0.0709585 
H  2.2213   -1.93419     4.92631   0.42971     0.433397    0.244509  
H  3.63122  -1.4527      5.93948  -0.119875    0.0341654  -0.166858  
H  2.03489  -0.751127    6.24791  -0.216265   -0.172112    0.374444  
H  3.96116   1.29021     2.44183  -0.257093   -0.0151203  -0.108167  
H  2.91791   1.46702     0.301543 -0.206324   -0.0801386  -0.00964874
H -0.573019  0.404738   -0.392857  0.0305835  -0.349513    0.0887007 
H  2.0953   -0.240246   -1.77301   0.629529   -0.0324803   0.905678  
H  2.23507  -0.47692    -4.43456   0.322088   -0.167458    0.104063  
H  0.865133 -0.491898   -6.4754    0.0364945   0.057922    0.149795  
H -2.58565   0.41876    -4.18557  -0.331385    0.0592239   0.018356  
H -1.26552   0.341828   -2.10913  -0.00954887  0.0167297  -0.402017  
H -0.322222 -1.01683     1.64796   0.146315    0.0334709  -0.096157  
H  0.688762 -1.14243     3.82064  -0.0153627   0.0126033  -0.0154645 
36
Energy=-233.737088176 Properties=species:S:1:pos:R:3:forces:R:3
C  4.48189   1.91637    4.32615   0.388568   0.0309417  -0.23507   
N  3.32164   1.07163    4.31834   0.0689494 -0.278297   -0.10111   
C  2.87232   0.498913   5.55921  -0.30198    0.118216   -0.00386795
C  2.65337   0.834776   3.14349  -0.440772  -0.0520132   0.0893543 
C  3.28243   0.95388    1.89705   0.0666987 -0.0813042   0.10227   
C  2.59922   0.715978   0.731747 -0.181519  -0.318133   -0.654533  
C  1.24581   0.345638   0.710403  0.118577  -0.331254    0.974195  
C  0.44075   0.0204792 -0.434206  0.203988   0.496894   -1.18743   
C  0.912582 -0.411834  -1.62334  -0.0703926  1.07195     0.377695  
C  0.167546 -0.599694  -2.8574   -0.38868   -0.49836     0.262718  
C -0.765414  0.282165  -3.41451  -0.0473637 -0.170042    0.269376  
C -1.47284  -0.0613249 -4.54309  -0.0984107 -0.0782115  -0.276087  
C -1.26653  -1.30749   -5.13677  -0.261628   0.550534    0.184682  
N -2.01946  -1.68345   -6.28554  -0.02056   -0.149073   -0.203057  
O -1.65512  -2.66834   -6.89792   0.0602582 -0.139842   -0.0350388 
O -2.98216  -1.01288   -6.5976   -0.0632431  0.20054     0.0695412 
C -0.354552 -2.18976   -4.58852   0.10248   -0.279024   -0.284446  
C  0.355586 -1.83817   -3.47424   0.380744  -0.0760249  -0.0934863 
C  0.622343  0.213948   1.96575  -0.120023   0.320287   -0.200169  
C  1.28358   0.465445   3.13454   0.68018    0.0788718   0.381028  
H  4.1844    2.96717    4.34455   0.0402373  0.172156   -0.0479784 
H  5.07075   1.72912    3.42036   0.0380033  0.218115    0.352304  
H  5.13689   1.74148    5.18334  -0.235484  -0.17065    -0.0366875 
H  1.91402   0.944546   5.88012   0.268815  -0.199099    0.0596056 
H  2.75935  -0.588406   5.45385  -0.130523   0.171652    0.0411944 
H  3.62322   0.690584   6.32191  -0.0743265  0.00523374  0.0512515 
H  4.34633   1.15959    1.83759  -0.306775   0.0820855  -0.119225  
H  3.15326   0.80005   -0.199017 -0.193716   0.00194628  0.0547221 
H -0.616712  0.238583  -0.306835  0.0643511 -0.319516   -0.118262  
H  1.9725   -0.574159  -1.74775   0.121861  -0.250396    0.203746  
H -0.973536  1.22448   -2.94785   0.12364    0.257176    0.172649  
H -2.18696   0.614918  -4.99676   0.0630296 -0.0465594   0.102175  
H -0.224185 -3.14326   -5.06089   0.0557796 -0.289568   -0.0908019 
H  1.08411  -2.52835   -3.06827  -0.0998028  0.0422149   0.0350019 
H -0.429999 -0.0459437  2.0203    0.141764  -0.0412022  -0.101696  
H  0.747945  0.379765   4.06716   0.0472771 -0.0502464   0.00544104
36
Energy=-233.43574719 Properties=species:S:1:pos:R:3:forces:R:3
C -0.756319   4.48734   3.31041   -0.0306194  0.194967    0.263685 
N -0.374571   4.25666   1.94628   -0.181158  -0.286884   -0.201848 
C -0.49211    5.33787   1.00446    0.142768   0.0800025   0.0935487
C  0.089968   3.02111   1.57138    0.315978  -0.0369653  -0.467083 
C -0.226988   1.8614    2.2912    -0.133718   0.358448   -0.0348164
C  0.24776    0.634102  1.90434    0.569637  -1.19749    -0.400026 
C  1.07121    0.461175  0.781247  -0.272331   1.48948    -1.29066  
C  1.72569   -0.664157  0.118972  -0.434688  -1.76667     1.19699  
C  1.43766   -1.31011  -1.0314     0.500412   1.00946     0.562878 
C  2.08193   -2.51106  -1.5281    -0.0810515  0.0472395   0.27645  
C  3.36539   -2.94463  -1.17708   -0.0321324 -0.0207664  -0.0815512
C  3.85212   -4.14737  -1.63386    0.067448  -0.298982   -0.0204934
C  3.06223   -4.94293  -2.46518    0.335896   0.253694    0.184975 
N  3.56764   -6.17362  -2.97298    0.189073  -0.267054    0.0642106
O  4.4917    -6.69399  -2.37875    0.130832   0.0546842   0.0872709
O  3.05458   -6.64435  -3.96746   -0.194835   0.0640949  -0.0847745
C  1.79695   -4.51909  -2.82589   -0.11526   -0.20757    -0.269902 
C  1.31287   -3.32886  -2.35841   -0.284435   0.198218   -0.0935861
C  1.37526    1.62745   0.0537152 -0.111472   0.1767      0.111567 
C  0.925804   2.85955   0.436448  -0.477445   0.464262    0.555475 
H -1.09007    5.52026   3.43168    0.101045  -0.116987   -0.0570943
H  0.103497   4.31174   3.9678    -0.0518277  0.0631088   0.0467528
H -1.56499    3.83496   3.64929   -0.105705   0.0292888  -0.100281 
H -1.51       5.76655   0.997657   0.33786   -0.160281    0.101576 
H  0.238999   6.12106   1.24574   -0.17018    0.109102   -0.0808618
H -0.264607   4.95394   0.0129225 -0.212829   0.180706   -0.0177249
H -0.921551   1.90594   3.12387    0.283628  -0.016286   -0.111338 
H -0.0575248 -0.227913  2.49093    0.118236  -0.00493561 -0.157045 
H  2.42614   -1.09265   0.831556   0.287794  -0.474213   -0.311768 
H  0.701379  -0.896398 -1.70369   -0.262637   0.0379505   0.112946 
H  4.00621   -2.328    -0.578622   0.036067   0.199738    0.215636 
H  4.83664   -4.50579  -1.35937   -0.0729529  0.100584   -0.0450573
H  1.217     -5.14688  -3.47306   -0.209712  -0.147547   -0.170172 
H  0.311412  -3.01914  -2.62873    0.0783502  0.00241765  0.0162362
H  2.02744    1.56814  -0.811787  -0.143475  -0.0790281   0.0944107
H  1.21563    3.72414  -0.140189   0.0834401 -0.0324933   0.0114701
36
Energy=-233.229570344 Properties=species:S:1:pos:R:3:forces:R:3
C  0.855305  -3.88908  -4.17792    0.393003   -0.564705    0.445263  
N  1.522     -3.9813   -2.88695    1.17252    -0.598248   -2.20268   
C  1.68387   -5.34748  -2.43968   -1.00086     0.235128    1.11023   
C  1.39288   -2.93892  -1.99253    0.152914    0.77575    -0.080376  
C  2.14258   -1.73921  -2.12808   -0.53348    -0.0551814   0.790467  
C  1.91911   -0.657648 -1.28268   -0.35514    -0.816325   -0.705309  
C  0.923613  -0.682146 -0.29814    0.434948   -2.12249    -0.688994  
C  0.726827   0.351221  0.616592  -1.05533     1.52724     1.80374   
C  1.41861    1.50456   0.707362   0.208456    0.224748    0.306452  
C  1.29612    2.59632   1.65338    0.843782    0.37752    -0.187381  
C  0.258746   2.77135   2.56385   -0.599114    0.246931    0.249152  
C  0.233036   3.87962   3.42025    0.633725    0.00166761 -0.786328  
C  1.24724    4.85984   3.30148   -0.518581   -0.240462    0.407277  
N  1.13889    6.06368   4.11204    0.287124   -0.13547     0.0233406 
O  0.249148   6.06183   4.95301    0.435039    0.291888   -0.335216  
O  1.93003    6.98907   3.92893   -0.735766   -1.02418     0.0301739 
C  2.33222    4.65373   2.44447    0.0898054   0.952201    0.393037  
C  2.35394    3.55971   1.64801   -0.0955312  -1.47092    -0.757993  
C  0.24939   -1.91354  -0.149551   0.322058   -0.112371   -0.586253  
C  0.456238  -3.01277  -0.977889   0.112535    1.65985     0.818833  
H -0.170137  -4.19638  -4.09219   -0.906505   -0.31806     0.153577  
H  1.31081   -4.5472   -4.91625    0.316102    0.0534601   0.0705119 
H  0.834666  -2.90203  -4.55094    0.278988    1.17759    -0.297059  
H  0.906561  -5.46485  -1.67715   -0.00624924 -0.793842    0.245226  
H  1.51001   -6.11329  -3.20638    0.281797    0.598267    0.093395  
H  2.64057   -5.48305  -1.93558    0.135297   -0.0297237  -0.258566  
H  2.96188   -1.65619  -2.81294   -0.0274568  -0.19892    -0.445694  
H  2.46089    0.245374 -1.43886    0.416889    0.308901   -0.0916744 
H -0.0695654  0.21669   1.36968    0.269341   -0.140373   -0.493965  
H  2.26474    1.6425    0.0638321  0.201649    0.0261056  -0.390697  
H -0.552289   2.0311    2.49034    0.325753    0.580408    0.540468  
H -0.536685   4.0544    4.15727   -0.0884431  -0.144811   -0.173288  
H  3.13921    5.38397   2.4157    -0.258596   -0.110873    0.0426184 
H  3.20153    3.3427    0.982742  -0.381709    0.349979    0.357133  
H -0.485657  -2.04134   0.604018  -0.531838    0.209055    0.610139  
H -0.18097   -3.84406  -0.82411   -0.217116   -0.719731   -0.00956223
36
Energy=-231.150749104 Properties=species:S:1:pos:R:3:forces:R:3
C -0.961042  -5.1243    0.670918   0.724382  -0.555615   -0.256612  
N  0.351352  -4.74144   1.17196   -1.04894   -1.24975     0.197802  
C  0.612661  -5.24883   2.50429    1.12475   -0.340887   -0.336014  
C  0.870496  -3.52162   0.790214   0.225472   0.602431   -0.966424  
C  1.47058   -3.32921  -0.483606   0.0540438  0.62688     1.05909   
C  1.88826   -2.06745  -0.893405  -0.380209   0.81568     0.336929  
C  1.69737   -0.930925 -0.0979239 -2.03758   -0.0593581   2.25593   
C  1.88169    0.537079 -0.0985974  2.37994    1.37393    -2.90845   
C  1.15446    1.64073  -0.363334  -3.11695    0.0246277   1.08328   
C  1.24471    3.12882  -0.587285   4.24556   -1.50011    -0.708615  
C  0.555684   4.31305  -0.345269  -0.719759  -0.656473    0.119211  
C  1.05399    5.54069  -0.800169   0.642072  -0.852767   -0.56703   
C  2.24096    5.55401  -1.57119   -0.596281   0.243876    0.386301  
N  2.67497    6.82112  -2.14044    0.363444   0.0746222  -0.00888497
O  2.31241    7.82664  -1.5435     0.183136  -0.428587   -0.504977  
O  3.37705    6.8198   -3.15182   -0.78127   -0.237535    1.14606   
C  2.97857    4.38057  -1.7531     0.556087   0.958425   -0.82047   
C  2.49532    3.20917  -1.27769   -0.149194  -0.169967    0.469951  
C  1.16253   -1.17349   1.18586   -0.229119  -1.4242     -0.16577   
C  0.740751  -2.42563   1.62342    0.691111   1.12217    -0.898594  
H -1.47428   -5.72882   1.39511   -0.161239  -0.314912    0.373117  
H -0.876184  -5.73154  -0.228966   0.104401   0.0318337  -0.28733   
H -1.59011   -4.29853   0.480632  -0.645418   1.18256    -0.417645  
H  1.58438   -5.73137   2.35478    0.245642  -0.195722    0.667554  
H  0.726725  -4.52782   3.32384   -0.340546  -0.00268162 -0.256163  
H -0.0955078 -6.03971   2.75077    0.0625717  0.316966    0.167347  
H  1.70858   -4.15035  -1.12878   -0.293069  -0.304698   -0.0619002 
H  2.28924   -1.94453  -1.87191    0.302477   0.00334868 -0.550009  
H  2.97571    0.659047 -0.186484  -0.019756   0.43907     0.52264   
H  0.0864123  1.55262  -0.387993  -1.00939   -1.20943     0.130208  
H -0.422721   4.18854   0.14297    0.529127   0.572375   -0.0558658 
H  0.57048    6.49017  -0.624289  -0.18488   -0.20789     0.0422311 
H  3.92524    4.41986  -2.28937   -0.235876   0.110171    0.0577854 
H  3.05686    2.26893  -1.37097   -0.143021   0.845615   -0.204708  
H  1.02955   -0.379681  1.87628   -0.0835658  0.706545    0.308076  
H  0.268211  -2.45839   2.57018   -0.25815   -0.340546    0.651946  
36
Energy=-230.722274344 Properties=species:S:1:pos:R:3:forces:R:3
C -4.52024   -0.27217    1.01993    1.36059     0.581961  -0.272278  
N -3.66703   -0.818887  -0.0260318 -1.14997    -0.327465  -0.849614  
C -3.92929   -2.21263   -0.326927  -1.06449     0.310146   0.338152  
C -2.37427   -0.358246  -0.166672   0.508471    1.2281     0.0589988 
C -2.08396    0.867684  -0.824366   0.793802   -0.749264   0.515705  
C -0.787487   1.37001   -0.859693   0.701293   -0.0622538  0.532721  
C  0.274185   0.722241  -0.216129   0.835012   -4.86455    1.01902   
C  1.77791    0.614771  -0.224629   0.909918    4.80111   -1.16088   
C  2.89102   -0.119374  -0.0270719 -1.50786    -2.16122   -1.1142    
C  4.36247   -0.0119217 -0.248812  -0.274821    3.37481    1.39528   
C  5.32772   -0.502791  -1.12235   -0.743409   -0.608549   0.0184681 
C  6.65631   -0.0654661 -1.04523   -0.300052    0.471997   1.17962   
C  7.02076    0.838119  -0.0184642 -0.355912   -0.835492  -0.729099  
N  8.42971    1.17638    0.117806   0.746989    0.451809   0.321059  
O  8.85669    2.00454   -0.676367  -0.20031    -0.692308   0.518226  
O  9.09575    0.650256   1.00965   -1.09469     0.539183  -1.08984   
C  6.04421    1.39385    0.813183   1.48228     0.274952   0.410308  
C  4.76007    0.981373   0.701151  -0.89356    -0.332336  -0.516865  
C -0.0408903 -0.524985   0.365379  -2.30037    -0.304809  -0.00148907
C -1.32772   -1.05337    0.411068   1.23472     0.905672  -0.0567668 
H -4.66357    0.776965   0.840786   0.0550792   0.720095  -0.185315  
H -4.06788   -0.354608   2.007      0.129545   -0.246758   0.309102  
H -5.48471   -0.700342   1.03757   -0.85229    -0.761624  -0.149535  
H -5.02243   -2.19004   -0.390033  -0.0570239  -0.637083  -0.240123  
H -3.55264   -2.58775   -1.28711    0.27661     0.459743   0.449765  
H -3.67662   -2.87688    0.499322   0.292594   -0.322664  -0.0113337 
H -2.82273    1.39614   -1.39192   -0.386363    0.0709097  0.168479  
H -0.607831   2.31462   -1.31664    0.0797901   0.49651   -0.474116  
H  1.9493     1.68015   -0.459325   1.37945     0.0319806 -0.596275  
H  2.77994   -1.13451    0.298878  -0.663821   -0.923059   0.149675  
H  4.98012   -1.30009   -1.79663    0.564747    0.57168   -0.00235367
H  7.44031   -0.398763  -1.70891   -0.257185   -0.211532  -0.0463643 
H  6.33067    2.14       1.55245   -0.00225375 -0.199458  -0.146757  
H  3.95588    1.41408    1.31281    0.675205   -0.126688  -0.191986  
H  0.710295  -1.1109     0.831116   0.516403   -0.218667   0.277137  
H -1.44863   -1.95025    0.960359  -0.438129   -0.704878   0.17347   
36
Energy=-231.691455472 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62633   1.29949  -0.498323  -0.977174   0.3923     1.38258    
N  6.14914   0.042891  0.0621785  1.80731    0.992452  -0.127065   
C  7.0795   -1.03061  -0.214248  -1.31205   -0.948546   0.175921   
C  4.79006  -0.176417  0.151664  -0.837917   0.413482   0.313111   
C  4.00925   0.381907  1.19969   -0.193525  -0.825032  -0.67752    
C  2.62553   0.242026  1.2122     0.10624    0.158321  -0.810217   
C  1.93884  -0.408689  0.179754   2.11725   -0.0961333 -0.859278   
C  0.546827 -0.560378 -0.0850168 -3.28886   -0.519756   1.17898    
C -0.433472  0.363586 -0.0370503  0.146765   3.22664   -0.846235   
C -1.92303   0.563422 -0.159738   0.386738  -4.45379    0.931573   
C -2.86902   1.48067  -0.606393   0.91969    0.537267   0.114003   
C -4.23946   1.22281  -0.473127   0.381104  -0.894134   0.889782   
C -4.65229   0.039904  0.185542   0.302505   0.611963  -0.89809    
N -6.0761   -0.159006  0.412164  -0.768366  -0.276556  -0.0574628  
O -6.58315   0.584585  1.24213    0.31336   -0.511574  -0.655278   
O -6.68365  -1.02257  -0.221025   0.993278   0.951776   0.762893   
C -3.71173  -0.921025  0.567759  -1.39361   -0.407757   0.332818   
C -2.39305  -0.666149  0.400967   0.370593   0.225433  -0.441632   
C  2.7534   -1.00853  -0.804967   0.64065    0.222796   0.604192   
C  4.13963  -0.888544 -0.83933   -1.6724     0.103767   0.523205   
H  7.3512    1.73201   0.165615   0.553273   0.289074   0.563181   
H  5.82114   2.02713  -0.587503  -0.174086  -0.103392  -0.0542044  
H  7.10999   1.1933   -1.43033    0.312952  -0.380028  -1.29415    
H  6.43759  -1.9168   -0.259538   0.380875  -0.359516  -0.0373588  
H  7.62984  -0.975008 -1.16217   -0.0824521  0.310923   0.248713   
H  7.745    -1.16875   0.637685   0.303995   0.166742  -0.128224   
H  4.45634   0.842091  2.05731    0.363655   0.267743  -0.0504523  
H  2.06202   0.71261   1.98315   -0.282445   0.164821   0.501704   
H  0.206878 -1.61104  -0.089422   0.362696   0.277339  -0.633267   
H -0.15698   1.39397   0.0676036  1.41768    0.719761   0.0923308  
H -2.45449   2.42884  -0.980939  -0.660685  -0.417177  -0.12473    
H -5.01498   1.89016  -0.818693   0.292678   0.178472  -0.000912598
H -4.05012  -1.85645   1.01025   -0.0105152  0.22973   -0.0685534  
H -1.62174  -1.40567   0.658387  -0.858107   0.313154   0.0530948  
H  2.32332  -1.5656   -1.59818   -0.581915  -0.277694  -0.504779   
H  4.62679  -1.30297  -1.68292    0.620835  -0.282866  -0.398675   
36
Energy=-232.409530285 Properties=species:S:1:pos:R:3:forces:R:3
C  5.07874  -0.630331 -4.00589    -1.20935    0.866192   0.693235 
N  5.38181  -0.672712 -2.58204     1.64401   -0.203055  -1.65797  
C  6.43148  -1.63463  -2.31649    -0.14473    0.526085   1.49102  
C  4.37815  -0.442982 -1.66384    -0.800821   0.727502   0.118154 
C  3.94247   0.871521 -1.34446    -0.0978082 -1.01169    0.559233 
C  2.85638   1.07904  -0.500792   -0.515663  -0.642025  -0.257878 
C  2.11954   0.013846  0.0315066   1.07679   -2.03115   -1.50426  
C  0.903173 -0.103921  0.796053   -1.36826    2.17595    2.29444  
C -0.358393  0.289245  0.529842    0.872765   1.32943   -0.452463 
C -1.50509   0.722268  1.33454    -0.917409  -2.03369    0.597444 
C -1.46657   1.48721   2.49606     0.334704  -0.0939964  0.40548  
C -2.60452   1.63122   3.30022    -0.265046  -0.617988  -0.773382 
C -3.78338   0.930618  2.94951     0.418771   0.532686   0.358277 
N -4.91627   0.992047  3.86096    -0.23887    0.0221978 -0.155885 
O -4.86952   1.87126   4.71165    -0.207365  -0.584729  -0.316811 
O -5.8435    0.193229  3.72703     1.1166     0.784399  -0.0114427
C -3.85332   0.223308  1.74578    -0.972511  -0.0620322  0.5413   
C -2.75113   0.122862  0.966808    1.39519    0.380783  -1.02674  
C  2.62497  -1.27339  -0.25234     0.898272   0.505847  -0.48814  
C  3.71193  -1.5097   -1.08894    -1.09487    0.769463   0.896962 
H  5.03763   0.394671 -4.3237     -0.120485   0.800901  -0.209676 
H  4.10316  -1.05906  -4.22989    -0.202504  -0.304357  -0.0401666
H  5.81319  -1.09338  -4.6059      0.809378  -0.696627  -0.268708 
H  6.699    -1.40535  -1.27952     0.326135  -0.38489    0.0999252
H  6.17503  -2.70081  -2.36138    -0.0876806  0.09722   -0.334382 
H  7.304    -1.39775  -2.92507    -0.189025  -0.175964  -0.119264 
H  4.48352   1.74084  -1.65863     0.162348   0.0226497 -0.401848 
H  2.52173   2.07309  -0.318471   -0.10173    0.576215   0.168999 
H  1.12568  -0.290613  1.86147    -0.198512  -0.276762  -0.323616 
H -0.600576  0.577385 -0.473858    0.216965  -0.19005   -0.870348 
H -0.473315  1.88192   2.75836    -0.762438   0.0849785  0.138254 
H -2.63533   2.22719   4.20027     0.234475  -0.0604362 -0.0420599
H -4.78902  -0.252372  1.45683     0.208967   0.089686   0.173353 
H -2.77007  -0.396642 -0.00160774 -0.140691   0.109406   0.600574 
H  2.16164  -2.13826   0.149933   -0.562918  -0.451062   0.353044 
H  3.93213  -2.52369  -1.29886     0.48331   -0.581097  -0.234643 
36
Energy=-231.377492475 Properties=species:S:1:pos:R:3:forces:R:3
C  1.22451    5.55388   1.29196    0.620992    0.0404433 -0.455133 
N  2.37056    4.70731   0.992825  -0.244795    1.35594    0.480839 
C  3.29818    5.32795   0.0680081  0.791312   -0.151987   0.666886 
C  2.20472    3.33783   0.977599  -0.492506   -0.663123   0.64065  
C  2.14376    2.57793   2.17701    0.0251753  -0.422936  -1.12383  
C  1.86588    1.21549   2.14629   -0.3835     -0.564849  -0.595158 
C  1.59014    0.543969  0.948816   0.0751183   0.869579  -4.537    
C  1.37488   -0.799826  0.299185  -0.146338   -2.12628    4.65881  
C  0.743248  -1.48002  -0.678247  -0.951983    1.57561    0.482694 
C  0.265412  -2.85547  -0.828721   1.70986    -0.972353  -0.645576 
C -0.209493  -3.68019   0.186196   0.263995   -0.057969   0.458975 
C -0.427928  -5.04533  -0.0396457  0.315309    0.238286  -0.997419 
C -0.0947138 -5.59197  -1.30206   -0.1969      0.245595   0.904236 
N -0.209395  -7.03278  -1.47223    0.0119384  -0.484755  -0.401102 
O -1.31415   -7.51004  -1.24726    0.772408    0.211655   0.0253197
O  0.771764  -7.67754  -1.84291   -1.05141     0.999152   0.3717   
C  0.309477  -4.75811  -2.34869    0.00180735 -1.21245   -0.237017 
C  0.483852  -3.43594  -2.1181    -0.274249    1.83703    0.518015 
C  1.72865    1.3169   -0.224377   0.311886    2.15901    0.53857  
C  2.01027    2.67996  -0.223083  -0.245292   -1.47552    0.364493 
H  0.60441    5.66445   0.422145  -0.533048    0.100866  -0.817839 
H  1.52762    6.55905   1.58091    0.272129   -0.096674   0.209356 
H  0.605871   5.14321   2.04194   -0.413819   -0.59095    1.01345  
H  4.23122    5.2622    0.637699   0.526919    0.209894  -0.446211 
H  3.47059    4.8434   -0.90153   -0.422724    0.118365   0.188775 
H  3.07045    6.38832  -0.0393305 -0.0960877  -0.23965   -0.256091 
H  2.39995    2.99767   3.1285    -0.170996    0.37876    0.117259 
H  1.77779    0.681707  3.06318    0.0866917  -0.291352   0.593799 
H  1.75197   -1.41437   1.13562   -0.0778072  -1.07856   -0.430768 
H  0.273159  -0.922768 -1.46411    0.0325112   0.692948  -0.567997 
H -0.311002  -3.19466   1.1686    -0.208709   -0.621548  -0.42382  
H -0.812375  -5.72584   0.705557   0.0735078   0.218654   0.135329 
H  0.495152  -5.18456  -3.33306    0.0129832   0.0589051  0.270683 
H  0.770088  -2.73976  -2.91902   -0.0181196  -0.544533   0.311227 
H  1.58872    0.880286 -1.18056   -0.15943    -0.328848  -0.503854 
H  1.9921     3.16484  -1.16398    0.183172    0.613652  -0.512248 
36
Energy=-232.636029589 Properties=species:S:1:pos:R:3:forces:R:3
C -1.53857   -1.62806  -4.71884    0.919828   -0.0106628  -0.748996 
N -0.175462  -1.94108  -4.3141    -0.051363   -0.0413556  -0.332074 
C  0.325934  -3.20345  -4.82165   -0.00645667  0.488098   -0.981947 
C  0.257773  -1.51444  -3.07575   -0.0753556   1.02726     0.612327 
C  0.658459  -0.170563 -2.84514    0.120553   -0.663156    0.702823 
C  0.986398   0.267853 -1.5666    -0.672097   -0.591476   -0.5961   
C  0.893816  -0.572614 -0.450372   0.151887   -1.39524    -2.26884  
C  1.27017   -0.189634  0.836267   0.66741     0.713581    3.15316  
C  1.70769    1.02381   1.22758   -1.52651     0.577787   -0.298889 
C  1.97152    1.66311   2.53101    2.09684    -1.51288     0.664085 
C  1.17496    2.19054   3.54247   -0.445409    0.147582   -0.463623 
C  1.73766    2.61645   4.75256    0.879707    0.00215126 -0.810719 
C  3.14347    2.56462   4.90923   -1.44464     0.197417    0.428653 
N  3.70282    3.12137   6.13218    0.253067   -0.0201461   0.0320408
O  4.87473    2.83751   6.34411   -0.572491    0.293623    0.130572 
O  3.01293    3.84092   6.85473    0.597821   -0.912894   -0.95613  
C  3.94196    1.96624   3.93021    0.76793     0.530328    0.964226 
C  3.37416    1.5318    2.78105   -0.796561   -0.369317   -0.876711 
C  0.56008   -1.91556  -0.729849  -0.0219402   0.379958   -0.556062 
C  0.232019  -2.38225  -1.99942    0.453453    1.07003     1.3924   
H -2.00576   -2.48997  -5.15721   -0.147185   -0.600216   -0.274182 
H -1.55484   -0.850759 -5.48125    0.0883682   0.262905   -0.0609521
H -2.15348   -1.34146  -3.9104    -0.486158    0.531407    1.08439  
H  0.596021  -2.90287  -5.83956    0.289649   -0.623657   -0.341078 
H  1.2265    -3.61966  -4.35232   -0.520749    0.411667    0.227435 
H -0.467357  -3.94504  -4.91381    0.0714477  -0.330421    0.28813  
H  0.813851   0.521121 -3.648     -0.308126    0.00607401 -0.377868 
H  1.23536    1.29187  -1.41567    0.244502    0.477905   -0.0882376
H  1.24637   -0.96125   1.6259    -0.309376    0.292524   -0.415218 
H  1.84296    1.78112   0.481067  -0.0313149   0.292405   -0.6184   
H  0.113944   2.31647   3.27876    0.448689   -0.13841     0.648729 
H  1.16482    3.01528   5.57658   -0.141826    0.0224129  -0.213569 
H  5.01372    1.87145   4.09649   -0.253706    0.0915409   0.0419949
H  3.95911    1.02764   1.99892   -0.124276    0.373524    0.518525 
H  0.515764  -2.63584   0.0471544  0.0102581  -0.30335     0.785711 
H -0.0941369 -3.3875   -2.06121   -0.12587    -0.676993   -0.395597 
36
Energy=-232.508031463 Properties=species:S:1:pos:R:3:forces:R:3
C -2.56992  -3.98994  -1.89973    1.63303    0.410909   0.245668 
N -2.5631   -3.05305  -0.784753  -1.4235    -2.21396   -0.22373  
C -3.91381  -2.71644  -0.390481   0.355449   1.69504    0.134496 
C -1.52011  -2.16045  -0.648264   0.925859  -0.0895689  0.0186535
C -0.271427 -2.54795  -0.0911579 -0.268641   0.83879   -0.30733  
C  0.803123 -1.66536  -0.0630468 -0.767683  -0.254405  -0.453384 
C  0.72083  -0.38239  -0.618153  -2.53083   -0.794759   1.0703   
C  1.68821   0.609631 -0.392336   2.47485    1.80147   -0.934756 
C  2.57208   0.76596   0.613319  -0.0312868 -0.997144  -0.683784 
C  3.74276   1.62702   0.74017   -0.598959   1.63603    1.0336   
C  4.76824   1.87765  -0.166085  -0.0130558 -0.375694  -0.24872  
C  5.75634   2.83096   0.111795  -0.370777  -0.0255404  1.12232  
C  5.7359    3.49302   1.36271    0.0445442 -0.651276  -0.956832 
N  6.844     4.3827    1.67689    0.459885   0.607806   0.483568 
O  6.81173   5.48228   1.13955    0.161699  -0.809822   0.307472 
O  7.71772   4.00914   2.45974   -1.26461    0.24721   -0.991908 
C  4.66832   3.3036    2.24505    1.08782    0.702174   0.483152 
C  3.70628   2.40082   1.9431    -0.986555  -1.10719   -0.705884 
C -0.553813 -0.011183 -1.09824    0.0235606 -0.713082  -0.0303475
C -1.64694  -0.872004 -1.13415    1.72468    0.616982   0.129189 
H -1.82646  -4.74509  -1.72557    0.640554  -0.543111   0.0713005
H -2.3042   -3.5108   -2.84077   -0.0766513  0.259961  -0.279546 
H -3.48613  -4.50173  -2.0114    -1.02272   -0.231254   0.0804433
H -3.92253  -1.62135  -0.402615  -0.667332   0.158027   0.240461 
H -4.70958  -3.05862  -1.06442    0.472616  -0.0978701  0.267125 
H -4.09251  -3.01997   0.640875  -0.177046  -0.279632  -0.0101065
H -0.139224 -3.48651   0.407631  -0.196024  -0.41348   -0.18728  
H  1.74061  -1.99897   0.315367   0.437807  -0.154969   0.353157 
H  1.79273   1.32256  -1.22917   -0.0382559 -0.164667   0.303126 
H  2.45382   0.164718  1.49287   -0.196183  -0.416265   0.333289 
H  4.77779   1.22026  -1.04864    0.232907   0.731557   0.234839 
H  6.56253   3.07806  -0.5629    -0.105725  -0.268658  -0.10502  
H  4.63169   3.87254   3.17257    0.0558095 -0.141005  -0.20945  
H  2.83381   2.24301   2.59268    0.583826   0.188074  -0.188308 
H -0.723606  0.959354 -1.49032    0.173777   0.794434  -0.228259 
H -2.51981  -0.504273 -1.607     -0.752844   0.0548994 -0.167508 
36
Energy=-232.885295363 Properties=species:S:1:pos:R:3:forces:R:3
C  0.581613    1.29288    -5.51391  -0.232672   -0.686313  -0.163364  
N  0.542062   -0.0189018  -4.88362   0.488096    0.471956  -1.8505    
C -0.27123    -0.953314   -5.63438   0.626863   -0.83561    0.872024  
C  0.628709   -0.101794   -3.50928   0.53695     0.428309   0.659371  
C  1.86985     0.0247455  -2.82862  -0.779883   -0.28228    0.493169  
C  1.92343     0.0491662  -1.43903  -0.497012    0.34458   -0.903567  
C  0.765363   -0.00256999 -0.653457 -0.549849   -0.366175  -2.36261   
C  0.774851   -0.0288993   0.740716 -0.28321    -0.395327   3.21709   
C  1.84926     0.0892528   1.54613   0.796577   -1.24679   -0.255692  
C  2.1519     -0.150887    2.9659   -1.11769     1.65212    0.887367  
C  1.79263    -1.25095     3.73825  -0.486239   -0.202401  -0.064141  
C  1.91496    -1.22075     5.13341   0.195791    0.977955  -0.337753  
C  2.34895    -0.0262338   5.75656  -0.465271   -1.41761   -0.0387006 
N  2.35188     0.00789161  7.21164  -0.00588769  0.26891    0.111569  
O  3.15001     0.78909     7.71322  -0.461385   -0.407513  -0.0366896 
O  1.56866    -0.699413    7.84573   0.885613    0.619231  -0.953147  
C  2.78404     1.05536     4.98522   0.236193    0.157201   1.17036   
C  2.68739     0.993874    3.63667   0.202034   -0.505322  -1.67952   
C -0.439308   -0.197636   -1.36319   0.513039    0.116615  -0.41673   
C -0.521311   -0.230516   -2.75222   0.626181    0.0599865  1.6527    
H -0.401796    1.72334    -5.54436  -0.902157    0.314066  -0.0265638 
H  0.921774    1.23461    -6.54669   0.225936   -0.240547   0.00149818
H  1.1842      1.97733    -4.98264   0.905492    0.52358    0.669773  
H  0.0829702  -1.91814    -5.25609  -0.345387   -0.301109  -0.214406  
H -1.35877    -0.923215   -5.48992   0.0864308   0.373647  -0.139717  
H  0.00283795 -0.91005    -6.68831  -0.214894    0.213959   0.0920327 
H  2.80628     0.00983305 -3.34826   0.0512302   0.230482  -0.426703  
H  2.86149     0.194444   -0.957048  0.523543   -0.07047    0.105147  
H -0.184951   -0.21022     1.25587   0.31274     0.188465  -0.396614  
H  2.81798     0.168422    1.09401   0.400203    0.530806  -0.678285  
H  1.33978    -2.08277     3.17775   0.356832    0.176981   0.672933  
H  1.66889    -2.05121     5.77839  -0.129133   -0.0371315 -0.213687  
H  3.18036     1.94113     5.47884  -0.1692     -0.227721  -0.0413441 
H  3.04627     1.80792     2.99121  -0.292571   -0.258389   0.503208  
H -1.36095    -0.299252   -0.848658 -0.536337    0.0084948  0.643062  
H -1.49474    -0.285367   -3.16471  -0.500969   -0.176638  -0.551567  
36
Energy=-230.637989633 Properties=species:S:1:pos:R:3:forces:R:3
C  7.0416   -0.435954  0.340499    0.15172    0.0472637  -0.963021 
N  6.1105    0.451667 -0.341581    1.94301    0.124682    0.0061509
C  6.51734   1.83929  -0.252875   -0.876426   0.157156   -1.0901   
C  4.7736    0.111847 -0.361803   -0.584058  -0.843383   -0.228923 
C  4.26258  -0.862634 -1.26125    -0.495704   0.543114    0.861811 
C  2.93514  -1.272    -1.1925     -0.339884  -0.0295368   0.671969 
C  2.0603   -0.782886 -0.214565    0.012997   4.5933      0.809026 
C  0.588089 -0.608106 -0.0686384  -1.82128   -3.99208    -1.00522  
C -0.456361  0.241947 -0.00922387  0.721648   3.7903     -0.386363 
C -1.96242   0.367629 -0.0591367   0.844258  -4.97597     0.764106 
C -2.98012   1.30518  -0.204082    0.887772   0.624829    0.180883 
C -4.32431   0.933411 -0.0726121   0.604316  -1.01176     0.305877 
C -4.63364  -0.402822  0.277144   -0.0583607  0.796501   -0.184977 
N -6.02649  -0.73828   0.53296    -0.200561  -0.371335   -0.0329831
O -6.84884  -0.192492 -0.191426    0.354328  -0.234166    0.561478 
O -6.29993  -1.54285   1.42385     0.561794   0.850103   -0.995998 
C -3.62343  -1.36639   0.348896   -1.15841   -0.623758    0.45368  
C -2.33288  -0.992277  0.186951    0.0548353  0.235714   -0.456125 
C  2.58529   0.232367  0.614072    1.78835    0.112315   -0.288974 
C  3.90748   0.664232  0.563924   -1.33235   -0.950956   -0.0257862
H  7.88115   0.12079   0.712659    0.352707   0.391644    0.0814864
H  7.44724  -1.17991  -0.343403   -0.105709  -0.241749   -0.160725 
H  6.61785  -0.920333  1.17695    -0.739144  -0.727262    0.953496 
H  6.05804   2.26346  -1.15207     0.0718891  0.560363    0.0773464
H  6.16693   2.42869   0.604066    0.20078   -0.282231    0.15932  
H  7.59633   1.91393  -0.386964   -0.163529  -0.00944552  0.236879 
H  4.84431  -1.24355  -2.07589     0.406596  -0.127825    0.0720692
H  2.59273  -2.03906  -1.84652    -0.215434  -0.279276   -0.578475 
H  0.326148 -1.68085  -0.0590638  -0.969855  -0.144281   -0.322784 
H -0.254405  1.29068   0.0827566   1.54066    0.989466   -0.210647 
H -2.63872   2.34245  -0.340718   -0.639417  -0.383631   -0.133764 
H -5.15307   1.61515  -0.193493    0.245287   0.154413    0.0338366
H -3.8851   -2.40379   0.550495   -0.0624976  0.253469    0.0312869
H -1.51056  -1.72135   0.204328   -0.884522   0.237077    0.117706 
H  1.98036   0.697732  1.35027    -0.589774   0.185141    0.407792 
H  4.20261   1.36224   1.30312     0.493973   0.581791    0.278671 
36
Energy=-233.74154589 Properties=species:S:1:pos:R:3:forces:R:3
C -2.94642    2.26101  -3.34425   0.360147   0.00216998 -0.546087 
N -1.95949    2.86287  -2.49404  -0.389084   0.22398    -0.260265 
C -1.73379    4.26598  -2.6301   -0.14546    0.532798    0.64743  
C -1.14937    2.0989   -1.70312   0.285112  -0.404404    0.472521 
C -0.504006   0.944381 -2.18853  -0.481988   0.726122   -0.054509 
C  0.293562   0.211435 -1.36867   0.97702   -0.943058   -0.588358 
C  0.552452   0.554709 -0.053816 -0.223619   0.0860893   0.626203 
C  1.45086   -0.194915  0.786948  0.116063   0.377297   -0.0115514
C  2.27256   -1.19112   0.418081  0.232591  -0.279836    0.235063 
C  3.20753   -1.88575   1.28168  -0.251992   0.222754    0.497286 
C  3.49234   -1.47387   2.60517   0.0129334 -0.174119   -0.135513 
C  4.38712   -2.14504   3.40942  -0.083053  -0.628871   -1.02387  
C  5.0432    -3.27069   2.88515  -0.0719482  0.105967   -0.346265 
N  5.98909   -3.94578   3.71154   0.47331   -0.643638   -0.167191 
O  6.08129   -3.59865   4.8739   -0.074964   0.152538    0.0847926
O  6.66898   -4.8506    3.23389  -0.518569   0.51536    -0.0619287
C  4.77631   -3.69959   1.56928   0.719545  -0.293295    0.740264 
C  3.85293   -3.03847   0.813746 -0.0827923  0.305164   -0.159044 
C -0.154831   1.65906   0.451022  0.316873  -0.111901    0.61586  
C -0.962479   2.42704  -0.346489 -0.31404   -0.0489673   0.134512 
H -3.92168    2.40072  -2.917    -0.752228   0.413438    0.11484  
H -2.78178    1.20386  -3.32134   0.106343  -0.703994   -0.26102  
H -2.95452    2.60956  -4.40415   0.231953  -0.0290184   0.720019 
H -2.62824    4.90008  -2.4244    0.370925  -0.497619   -0.114501 
H -0.93592    4.56697  -1.93756  -0.233737  -0.0120856  -0.222199 
H -1.40205    4.43653  -3.64584   0.0968067  0.421908   -0.394728 
H -0.589568   0.681692 -3.22654  -0.160699  -0.0953114  -0.16049  
H  0.835093  -0.6431   -1.78492  -0.322479   0.255286    0.0481103
H  1.52569    0.159385  1.798    -0.161184   0.117702    0.304555 
H  2.251     -1.54117  -0.596895  0.0208438 -0.176835   -0.21502  
H  3.00242   -0.621797  3.03584  -0.120492   0.231038   -0.0930889
H  4.59619   -1.84391   4.40943   0.0617702  0.165062    0.395935 
H  5.32711   -4.53859   1.14323  -0.193505   0.153483    0.351818 
H  3.63973   -3.41384  -0.169406 -0.0827259  0.0537329  -0.262938 
H -0.0700231  1.89662   1.5173    0.0241792 -0.035013   -0.429916 
H -1.55209    3.20165   0.144962  0.258144   0.0160774  -0.480725 
36
Energy=-233.062332278 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0380158  2.64545   -5.09898    0.496621     0.0015513 -0.283609  
N -0.101586   2.98643   -3.7058     0.131407    -0.405682  -0.799864  
C -0.291841   4.35045   -3.3296    -0.648955     0.388208   0.107026  
C  0.195714   2.0355    -2.77154    0.0354583   -0.593204   0.80314   
C  1.32322    1.19888   -2.88913   -0.746976     0.90673   -0.367708  
C  1.58334    0.26471   -1.93773    1.13786     -0.72909    0.382008  
C  0.808902   0.0984874 -0.803566  -0.0894802    1.30888   -0.232356  
C  1.27694   -0.790057   0.241731  -0.700454    -0.648143   1.1319    
C  1.91905   -0.552179   1.39706   -0.46291      0.142585  -0.674516  
C  2.16247   -1.51947    2.44959    0.0121204   -0.89664   -0.00808789
C  1.37976   -2.68379    2.63424    0.273018     0.329473  -0.13412   
C  1.63698   -3.59342    3.63639    0.929857     0.80019    0.406693  
C  2.70961   -3.34269    4.50759    0.0115073    0.53977   -0.408461  
N  2.95729   -4.27267    5.55981    0.76358     -0.624591   0.757651  
O  2.00378   -4.67474    6.19954   -0.139938     0.102297  -0.296852  
O  4.10788   -4.641      5.78242   -0.640963     0.6281    -0.412939  
C  3.50304   -2.18928    4.34381    0.000485892 -1.06055    0.776243  
C  3.24846   -1.33046    3.31514   -0.412382     0.313628  -0.283128  
C -0.358382   0.877265  -0.728411   0.130739    -0.626967   0.897232  
C -0.650993   1.83457   -1.66439   -0.214086    -0.210251  -0.421205  
H  0.237662   3.52862   -5.64416    0.511927     0.382392  -0.463723  
H -1.0377     2.42643   -5.41181   -0.820826    -0.570433  -0.485069  
H  0.633048   1.80461   -5.39494   -0.464974     0.652546   0.568691  
H -0.656845   5.01211   -4.15024    0.260235    -0.762291   0.475702  
H -1.02366    4.38705   -2.51113    0.124687     0.230743  -0.126931  
H  0.658911   4.72087   -2.96942    0.297073     0.580556   0.202347  
H  2.01477    1.34578   -3.69781    0.0216925   -0.0451204 -0.221416  
H  2.49904   -0.328546  -2.017     -0.267986     0.13274   -0.037476  
H  0.868014  -1.77237    0.0961778  0.108437    -0.695853  -0.00624567
H  2.30465    0.431149   1.59085    0.172302     0.295537  -0.00930935
H  0.557895  -2.90601    1.98102   -0.180533     0.177721  -0.211878  
H  1.05631   -4.47596    3.77189   -0.293075    -0.33744    0.0155401 
H  4.29952   -1.96573    5.05406   -0.184617    -0.286155  -0.238472  
H  3.89597   -0.483082   3.19013    0.0169753    0.268064  -0.0791189 
H -1.0607     0.696389   0.0929334  0.350382     0.145986  -0.218134  
H -1.62331    2.32226   -1.58723    0.48179      0.164719  -0.103552  
36
Energy=-232.993006576 Properties=species:S:1:pos:R:3:forces:R:3
C -4.18681  -1.8671    -1.1997    -0.316988    0.369374   -0.451374 
N -3.57189  -1.09659   -0.156835  -0.95405    -0.326843    0.397169 
C -4.43285  -0.372763   0.722368  -0.0541096  -0.155676    0.864003 
C -2.2169   -0.935106  -0.0986513  0.859097   -0.062256   -0.0190071
C -1.45533  -0.594182  -1.23391   -0.9965     -0.22023     0.565831 
C -0.108968 -0.443363  -1.13367    0.841761    0.865958   -0.795528 
C  0.583826 -0.570817   0.0569166 -0.835836    0.0912894  -0.0819847
C  1.99766  -0.281496   0.0979392  1.19452     0.312777    0.606212 
C  2.67512   0.826644  -0.243751  -1.35589    -0.242147    0.319245 
C  4.08329   1.11332   -0.0338167  1.34641    -0.400651    0.463355 
C  4.62618   1.89426    1.01394   -0.603476   -0.306563   -0.519339 
C  5.98197   2.08922    1.16142    0.333799   -0.901298   -1.05323  
C  6.84795   1.49682    0.22786   -0.868797   -0.198685   -0.0355163
N  8.24905   1.72008    0.370864   1.34514    -0.0255785   0.40801  
O  8.83843   2.24016   -0.557708  -0.302688   -0.165498   -0.105128 
O  8.8107    1.39499    1.41392   -0.906768    0.204033   -0.610163 
C  6.33046   0.715142  -0.824707   1.34015     0.641911    0.339768 
C  4.98576   0.506156  -0.91766   -0.467559    0.196267    0.179157 
C -0.164887 -0.989628   1.16989    1.05017     0.00149527  0.22376  
C -1.52514  -1.14525    1.10981   -0.123043   -0.399636   -0.125112 
H -4.02431  -2.91455   -1.02746   -0.185302   -0.798069    0.301173 
H -3.65217  -1.64729   -2.10028    0.00795603  0.129349   -0.962047 
H -5.27526  -1.68463   -1.36372    0.900371    0.12327     0.40821  
H -5.25685  -0.980015   1.1659     0.554618    0.188808   -0.360772 
H -3.83328   0.0406809  1.54479   -0.253078   -0.0481664  -0.188078 
H -4.85824   0.442247   0.151693  -0.464076    0.476047    0.0298693
H -1.94892  -0.38741   -2.16526   -0.0792017  -0.122098   -0.199919 
H  0.452294 -0.115152  -2.01345   -0.164456   -0.18049     0.201007 
H  2.54374  -1.06198    0.59391    0.470264   -0.255855    0.310986 
H  2.15005   1.64201   -0.704892  -0.379207    0.313222   -0.12201  
H  3.99072   2.35418    1.74619   -0.382596    0.0548336   0.0213953
H  6.39458   2.66785    1.95474    0.0782661   0.239333    0.369578 
H  6.99822   0.30267   -1.58153   -0.070323    0.070787    0.387032 
H  4.62456  -0.128444  -1.70491   -0.217624   -0.0708797  -0.135134 
H  0.36109  -1.21572    2.10413   -0.194898    0.199588   -0.311526 
H -2.01466  -1.56938    1.98712   -0.146066    0.402277   -0.319893 
36
Energy=-233.241382802 Properties=species:S:1:pos:R:3:forces:R:3
C -0.360854  -5.00369    2.43854    0.118274  -0.316792  -0.188017  
N -0.619665  -4.35324    1.1849    -0.648361   0.0100763  0.797095  
C -1.20521   -5.11165    0.126544  -0.785515   0.127593  -0.162548  
C -0.196834  -3.07145    0.975807   0.0682099  1.04777   -0.0857393 
C  1.11429   -2.65733    1.2832    -0.873973  -0.840469  -0.103471  
C  1.49515   -1.37249    1.06047    1.33259    0.485671  -0.327159  
C  0.664246  -0.419657   0.498851  -0.12488   -0.854475  -0.0667561 
C  1.18789    0.889361   0.18639   -0.372944   1.05427   -0.667925  
C  2.19119    1.2638    -0.624086  -0.652365  -0.652396   0.341422  
C  2.54864    2.62572   -0.972271  -0.227027   1.03574    0.258298  
C  1.61091    3.62172   -1.33425    0.2338    -0.448013   0.259448  
C  1.98605    4.91294   -1.63413    1.22756   -0.303719   0.384661  
C  3.35088    5.24065   -1.58664   -0.272406  -0.562784   0.193906  
N  3.73625    6.57249   -1.91992    0.0921949  1.06975   -0.0526918 
O  4.73662    6.72155   -2.59603    0.0963036 -0.264657   0.117774  
O  3.05302    7.51595   -1.52983    0.131455  -0.993856  -0.150965  
C  4.30356    4.26524   -1.22932    0.0472946  1.22305   -0.563147  
C  3.89514    3.0071    -0.896413  -0.318119  -0.429922  -0.221123  
C -0.665185  -0.812404   0.268504   0.0964426  1.08248   -0.14263   
C -1.08497   -2.10071    0.473868  -0.100448  -0.0344412  0.388928  
H  0.440199  -4.50319    2.94944    0.120552   0.45126    0.415639  
H  0.0315651 -5.96545    2.18122    0.115299  -1.09566    0.169414  
H -1.22113   -5.13192    3.13741    0.240576   0.292393  -0.679055  
H -2.11814   -5.68291    0.417548   0.555218   0.3969     0.0244566 
H -1.47601   -4.4295    -0.69085    0.0690727 -0.263175   0.192762  
H -0.45011   -5.80199   -0.225762   0.102382  -0.534174  -0.376132  
H  1.83308   -3.37568    1.63122    0.0635786 -0.122413   0.218081  
H  2.53584   -1.09081    1.24589   -0.305813  -0.0770723  0.0478705 
H  0.56997    1.66457    0.599381  -0.205098   0.575714   0.113994  
H  2.80263    0.511067  -1.08529    0.292796  -0.289791  -0.00908994
H  0.560934   3.4036    -1.37309   -0.187612  -0.33916   -0.0154538 
H  1.28198    5.66768   -1.89693   -0.337797   0.271151  -0.103684  
H  5.36718    4.50439   -1.24767   -0.380666   0.1325     0.112801  
H  4.6395     2.29763   -0.58734    0.06458   -0.261982   0.0343107 
H -1.38698   -0.0589023 -0.0658824  0.298451  -0.289729   0.00647073
H -2.15243   -2.29692    0.368027   0.426388  -0.281628  -0.161745  
36
Energy=-233.597690744 Properties=species:S:1:pos:R:3:forces:R:3
C  5.16399   2.02161   3.61968   0.205096    0.454324  -0.22972   
N  5.23044   1.00829   2.60579   0.683344    0.178499   0.18949   
C  6.51839   0.503967  2.25221   0.163358   -0.806136  -0.0580862 
C  4.12384   0.647411  1.89116  -0.725561   -0.214479  -0.169251  
C  3.25001   1.60174   1.33376   0.740734   -0.355409   0.431744  
C  2.15941   1.20103   0.629838 -0.95942     0.83245   -0.930794  
C  1.85871  -0.126738  0.384232  0.12651    -1.03843    0.479227  
C  0.75392  -0.596626 -0.41479  -0.0880007   0.594438  -0.506595  
C -0.3619    0.104081 -0.674856 -0.0460385  -0.0497273 -0.326823  
C -1.44179  -0.309246 -1.54997  -0.00129509 -0.631481  -0.218286  
C -1.26892  -1.19877  -2.63682  -0.0747618   0.0939328  0.289576  
C -2.31457  -1.58548  -3.44613  -0.589015    0.653346   0.858868  
C -3.59203  -1.06507  -3.18217   0.225953    0.301167   0.220003  
N -4.66558  -1.44651  -4.0397   -0.853052    0.274912  -0.122886  
O -4.52908  -2.45044  -4.71318   0.218449   -0.0512291 -0.00962959
O -5.68612  -0.76327  -4.06736   0.701114   -0.167553   0.304279  
C -3.78864  -0.176902 -2.10551  -0.647225   -0.32113   -0.885315  
C -2.74065   0.152485 -1.29694   0.366203    0.209803  -0.0296926 
C  2.68492  -1.07681   1.00828  -0.196553   -0.441117  -0.36367   
C  3.79779  -0.711787  1.7199   -0.013699   -0.0744247  0.387804  
H  4.89073   1.57936   4.55934   0.146521   -0.34607    0.801032  
H  4.34589   2.66318   3.36609  -0.395146    0.74433   -0.0655532 
H  6.0855    2.63595   3.75511  -0.533887   -0.619405  -0.351475  
H  6.89328  -0.313435  2.91233  -0.210776    0.414286  -0.212963  
H  6.48407   0.122124  1.22273   0.087351    0.0249653  0.26086   
H  7.20415   1.33986   2.29563   0.444983    0.0535698 -0.0327937 
H  3.48382   2.64746   1.40862  -0.015925    0.178075   0.1176    
H  1.53198   1.95907   0.151866  0.201897   -0.163876   0.195417  
H  0.882517 -1.53079  -0.928738  0.0813028  -0.418042   0.204896  
H -0.501967  1.06098  -0.208058 -0.148317    0.168196   0.272067  
H -0.306545 -1.61799  -2.85961   0.324877    0.10633    0.0624801 
H -2.18999  -2.26278  -4.25863   0.101377   -0.266923  -0.333977  
H -4.76805   0.271037 -1.93548   0.205383   -0.362008  -0.105082  
H -2.92964   0.79745  -0.459532  0.104975    0.180686   0.184105  
H  2.41625  -2.13669   0.937266  0.158642    0.422135  -0.0368454 
H  4.32506  -1.50217   2.25512   0.210605    0.441989  -0.270009  
36
Energy=-233.391253156 Properties=species:S:1:pos:R:3:forces:R:3
C  2.49319    0.650614  -5.66764   -0.0428952  -0.384206  -0.368103 
N  3.22819    0.600016  -4.43585    0.264349    0.71769   -1.13299  
C  4.65217    0.668656  -4.51314    0.599738    0.624079   0.0715518
C  2.60163    0.344633  -3.24939   -0.372084    0.0348545  0.637532 
C  1.68088   -0.71162   -3.10251    0.587048    0.679825  -0.587027 
C  1.07865   -0.931793  -1.90487   -0.662519   -1.38203    0.763692 
C  1.34531   -0.185316  -0.771126   1.05122     0.626072   0.985301 
C  0.945844  -0.54485    0.584426  -1.17421     0.185699  -0.942675 
C  0.714054   0.319907   1.5855     0.00939767 -0.148916   0.440129 
C  0.0590315  0.0107861  2.84163    0.251916   -0.661133   0.0500698
C -0.541068  -1.24139    3.11422    0.069341    0.186103   0.0757229
C -1.16422   -1.5148     4.31207    0.440334    1.12189    0.0665678
C -1.21003   -0.505363   5.28744    0.0303597  -0.0511512 -0.352585 
N -1.87671   -0.787415   6.516     -0.396155   -0.268633   0.34247  
O -1.86588    0.0701552  7.37888    0.10103     0.200761   0.0294887
O -2.44373   -1.86739    6.66168    0.450181    0.497837  -0.391591 
C -0.619805   0.750177   5.03852   -0.611611   -0.395381   0.831163 
C  0.0269804  0.974503   3.85874   -0.0401379   0.0119119 -0.359625 
C  2.20125    0.916382  -0.93947   -0.0517066   0.322954   0.416696 
C  2.8329     1.16667   -2.12964   -0.214827    0.367344  -0.134536 
H  1.53791    1.11583   -5.51202   -0.436341    0.572699   0.0948246
H  2.26989   -0.365168  -5.91968   -0.211674   -0.887635  -0.922971 
H  3.00579    1.13977   -6.52957   -0.117439   -0.279916   1.01119  
H  5.06471    0.662173  -5.54958   -0.648938   -0.0512284  0.74735  
H  4.97985    1.59481   -4.02154    0.385134   -0.0685309 -0.0952378
H  5.04612   -0.178664  -3.9675     0.487335   -0.220517   0.0988872
H  1.50605   -1.38491   -3.92099   -0.155285    0.0229043 -0.207344 
H  0.417453  -1.79671   -1.7977     0.127503    0.227343  -0.0785465
H  0.566097  -1.54327    0.695272   0.0528536  -0.378765  -0.057505 
H  1.04542    1.33675    1.48849   -0.0268542   0.28278    0.0107749
H -0.516773  -2.03437    2.39163    0.0374579  -0.0273443 -0.270336 
H -1.60789   -2.45949    4.52451   -0.173817   -0.395422   0.0478566
H -0.704842   1.55176    5.77272    0.0669013  -0.419088  -0.060413 
H  0.503528   1.92588    3.71476    0.0797327   0.199857  -0.175976 
H  2.34888    1.60255   -0.0980736  0.116479   -0.358262  -0.398078 
H  3.39836    2.09608   -2.20472    0.128182   -0.504448  -0.18573  
36
Energy=-233.2753471 Properties=species:S:1:pos:R:3:forces:R:3
C  2.6757    -2.64645   -4.9401    0.00334066 -0.511695    0.199143 
N  3.32056   -1.70584   -4.06836  -0.0459741  -1.08047    -0.501399 
C  4.67197   -1.33239   -4.33797   0.354103    0.521355   -0.389654 
C  2.70973   -1.33393   -2.90472  -0.397879    0.346688    0.717289 
C  2.11098   -2.27284   -2.04159   0.449273    0.354506   -0.902686 
C  1.51291   -1.86145   -0.893307 -0.327645   -0.691549    1.54222  
C  1.48309   -0.540834  -0.482468  0.764852    1.32716     0.0482324
C  1.10519   -0.0763909  0.846875 -1.11069    -0.422558   -0.291312 
C  0.501482   1.09251    1.11687   0.536297    0.131883    0.0720268
C -0.0945935  1.49528    2.37682   0.283062   -0.104637    0.879742 
C  0.493919   1.23969    3.63805  -0.179539   -0.0572378  -0.376347 
C -0.11873    1.58893    4.82152  -0.976293    0.373844   -0.737681 
C -1.37675    2.21069    4.76494   0.24108    -0.367244   -0.398114 
N -2.0153     2.54699    5.9948   -0.512813   -0.135105    0.835514 
O -2.61533    3.60359    6.05523  -0.0201203   0.0295598  -0.287755 
O -1.95123    1.76587    6.94076   0.347607    0.299842   -0.828141 
C -1.98313    2.47496    3.52028  -0.250295    0.252044    1.2178   
C -1.33083    2.15548    2.36573   0.376558   -0.153604   -0.300163 
C  2.00857    0.401994  -1.38227  -0.228101    0.435727    0.214036 
C  2.62596    0.0253368 -2.54635  -0.292859    0.0904276  -0.373161 
H  3.34921   -2.87189   -5.74555   0.388945   -0.386091   -0.267067 
H  1.85182   -2.14139   -5.39981  -0.978897    0.148276   -0.267644 
H  2.31542   -3.59837   -4.48296   0.340261    0.639419   -0.116904 
H  5.19824   -1.97926   -5.07895  -0.642661    0.321215    0.600287 
H  4.67355   -0.303182  -4.72205   0.371189    0.00105567 -0.0802826
H  5.20745   -1.35888   -3.39806   0.479227    0.0772557   0.150217 
H  2.1868    -3.32199   -2.25911  -0.125043   -0.138225   -0.131002 
H  1.1124    -2.61413   -0.207869  0.0591724   0.157864   -0.2095   
H  1.07884   -0.834095   1.60749   0.0922736  -0.29064     0.271663 
H  0.475002   1.85651    0.362702 -0.311035    0.106412   -0.350745 
H  1.45682    0.772073   3.71354   0.228125   -0.148095   -0.260215 
H  0.325945   1.40738    5.77216   0.229917   -0.102753    0.366096 
H -2.98392    2.90557    3.47785   0.372174   -0.00648754  0.172975 
H -1.79873    2.40748    1.43272  -0.0395132  -0.0934837  -0.273862 
H  1.90155    1.46771   -1.15125   0.234605   -0.464085   -0.084552 
H  2.91461    0.820876  -3.23409   0.287294   -0.460568    0.14095  
36
Energy=-233.29324164 Properties=species:S:1:pos:R:3:forces:R:3
C  4.61593  -4.1493   -1.87358    0.565424    0.286657   -0.00414404
N  3.66487  -3.33524  -2.57608    0.588984    0.00792483 -0.0430388 
C  3.57407  -3.43107  -3.99786    0.0474709  -0.476606   -0.281804  
C  3.00271  -2.34509  -1.90778   -0.56097     0.810138    0.536813  
C  3.6664   -1.45689  -1.0385    -0.164167   -0.930978   -0.823814  
C  2.97068  -0.48551  -0.392065   0.0454936   1.69402     0.802304  
C  1.61352  -0.279843 -0.563952  -0.691537   -1.11819    -1.15088   
C  0.808266  0.820475 -0.0672446  0.427717    0.573435    1.62256   
C  0.197712  0.79343   1.12865    0.0925345   0.24722    -0.34114   
C -0.456927  1.91469   1.77423   -0.366358    0.632623   -0.365525  
C -0.256447  3.26029   1.38493   -0.111862   -0.311913    0.0790285 
C -0.89163   4.31079   2.01014   -0.4976     -0.954772    0.579482  
C -1.75901   4.02757   3.07776    0.233392   -0.449082   -0.0240956 
N -2.39272   5.11999   3.73987   -0.591398    0.171515    0.753488  
O -2.28899   6.22579   3.24334    0.116537   -0.0499805  -0.110182  
O -3.0223    4.91418   4.77445    0.459527   -0.235298   -0.658893  
C -1.97408   2.69509   3.48393   -0.30657     1.05393     0.445762  
C -1.36299   1.67467   2.8162     0.410461   -0.175646   -0.153304  
C  0.939921 -1.21567  -1.36719   -0.424936    0.317476    0.179662  
C  1.60788  -2.20457  -2.04101    0.0820352  -0.495598    0.234396  
H  5.18126  -4.70278  -2.59972    0.576477   -0.0868172  -0.334344  
H  4.06182  -4.88712  -1.33155   -0.331902   -0.533805    0.831854  
H  5.31691  -3.63038  -1.17767   -0.545883   -0.158279   -0.583022  
H  4.37842  -2.90696  -4.56601   -0.26876    -0.133152    0.440187  
H  3.60305  -4.49522  -4.26906   -0.0435525   0.193257   -0.188706  
H  2.6133   -3.02118  -4.2803    -0.0850335   0.0884938  -0.319127  
H  4.73482  -1.50588  -0.939196   0.126744   -0.108587    0.130536  
H  3.51722   0.232332  0.226595  -0.131667   -0.22935    -0.0888194 
H  0.860717  1.76552  -0.574667  -0.00169034  0.111562   -0.449167  
H  0.163506 -0.127322  1.68022   -0.00998279 -0.282503    0.112616  
H  0.39499   3.50786   0.568914   0.245321   -0.130307   -0.130995  
H -0.751     5.3239    1.71307    0.0976002   0.399031   -0.149309  
H -2.60262   2.47957   4.34839    0.0425174   0.243689   -0.350223  
H -1.57919   0.668057  3.12106    0.0867468  -0.263272    0.0116124 
H -0.152135 -1.16065  -1.43758    0.444188    0.0651495  -0.0644772 
H  1.00126  -2.94799  -2.55922    0.444698    0.228005   -0.145292  
36
Energy=-233.016331223 Properties=species:S:1:pos:R:3:forces:R:3
C  5.33615   -0.496104  -4.08504   0.208682    0.238751   0.0158622
N  3.92878   -0.210582  -4.07087   0.549283   -1.19588   -0.0310385
C  3.29856    0.287534  -5.25109  -0.327674   -0.416687  -0.464822 
C  3.24817   -0.281618  -2.88883  -0.718434   -0.13412    0.797237 
C  3.73543    0.314256  -1.70877   0.129361   -0.294487  -1.28342  
C  3.02778    0.220069  -0.55298  -0.0873287   0.800665   1.20296  
C  1.80081   -0.41239   -0.462101  0.15845     0.53706   -1.15093  
C  1.05019   -0.312533   0.771692 -1.24999    -0.584315   0.759155 
C  0.19312    0.617679   1.22316  -0.00631453  0.869963  -0.596034 
C -0.667299   0.613376   2.39569   0.0960172  -0.774649   0.498965 
C -1.51089    1.65479    2.84977   0.461562   -0.27192   -0.523712 
C -2.26531    1.54471    3.99722   0.58679    -1.19325    0.0929367
C -2.1797     0.357211   4.74215   0.375625    0.261721  -0.364362 
N -2.94508    0.260258   5.9414   -0.279446    0.162829   0.933489 
O -3.38272   -0.831761   6.25133   0.170195   -0.117583  -0.181955 
O -3.1283     1.26575    6.62294   0.245206   -0.405921  -0.830685 
C -1.34577   -0.693774   4.31007  -0.794362    0.0938352  0.944439 
C -0.644664  -0.569782   3.14662  -0.0738614   0.175613   0.168526 
C  1.35576   -1.07462   -1.61885  -0.700722   -0.180104   0.863843 
C  2.03795   -0.996716  -2.80488   0.370917   -0.315422   0.0293607
H  5.86997    0.408444  -3.86139   0.78642     0.559557   0.440716 
H  5.57695   -0.716181  -5.10425   0.337196   -0.49149   -0.640815 
H  5.71326   -1.31826   -3.43175  -0.794285    0.575279  -0.320486 
H  3.7838    -0.029364  -6.20429  -0.17458     0.0800534  0.824369 
H  2.257     -0.0613351 -5.26632   0.191554    0.176781  -0.135549 
H  3.3078     1.36775   -5.18849  -0.131392    0.569643  -0.384246 
H  4.63462    0.901048  -1.73917   0.255036   -0.0781057 -0.0196117
H  3.39356    0.745431   0.334121 -0.0390863  -0.189641  -0.234891 
H  1.11032   -1.23592    1.31675   0.0757596  -0.404093   0.422187 
H  0.0796435  1.53596    0.678133  0.172746    0.336054  -0.503599 
H -1.60236    2.57119    2.29897   0.186008    0.175818  -0.303995 
H -2.9091     2.32248    4.33637  -0.229373    0.359999   0.0897223
H -1.23583   -1.59233    4.91779  -0.267885    0.286237  -0.129526 
H -0.0511144 -1.40327    2.82112   0.100633   -0.0454137  0.0209602
H  0.447767  -1.6851    -1.56031   0.252562    0.343112  -0.0347302
H  1.67993   -1.62072   -3.62442   0.164734    0.490107   0.0296731
36
Energy=-233.242876512 Properties=species:S:1:pos:R:3:forces:R:3
C  4.3995    1.0225     4.78981  -0.267384    0.034784    0.353947 
N  4.17049   1.65884    3.52318  -0.666706   -0.520137    0.648048 
C  4.70584   2.96035    3.28233   0.726899    0.102932   -0.0723483
C  3.29851   1.08696    2.64108  -0.444524   -0.323978   -0.70126  
C  2.03335   0.613467   3.04132   0.929199    0.348014    0.150027 
C  1.19542   0.0503167  2.13235  -1.43752    -0.393294    0.115929 
C  1.49679  -0.060295   0.786747  0.244842    0.99532    -0.975826 
C  0.469582 -0.414277  -0.18347   0.370592   -1.12283    -0.169784 
C  0.363993 -0.0884267 -1.48207   0.883306    0.413674   -0.551858 
C -0.472185 -0.673135  -2.51762  -0.634954   -0.595768    0.328861 
C -0.137108 -0.875195  -3.8775    0.101757    0.317585    0.571412 
C -1.01047  -1.45088   -4.77401  -0.774432   -0.00428728  1.05965  
C -2.28021  -1.83817   -4.31557   0.136699    0.217634    0.3758   
N -3.19139  -2.4091    -5.25213  -0.777864   -0.540608   -0.0260849
O -3.05592  -2.12107   -6.42635   0.230538    0.0892363  -0.0109825
O -4.06981  -3.16951   -4.85308   0.598312    0.568939    0.163386 
C -2.63691  -1.64639   -2.9655   -0.570685   -0.500145   -0.912312 
C -1.73359  -1.11295   -2.09371   0.0422488  -0.011225   -0.1046   
C  2.78908   0.337906   0.404493 -0.258976   -0.0529467  -0.755053 
C  3.65964   0.916657   1.29066   0.285712   -0.33877     0.10209  
H  4.2951    1.7653     5.55828  -0.340717    0.34824     0.790241 
H  5.43302   0.745639   4.80943   0.862321   -0.617963    0.132861 
H  3.77537   0.134347   5.04787   0.358395    0.808092   -0.647088 
H  4.89936   3.5666     4.19855  -0.295929   -0.667064   -0.464311 
H  5.6559    2.84479    2.74302   0.126749    0.376748    0.0338852
H  4.00268   3.48559    2.64944  -0.031648    0.337526   -0.142885 
H  1.70463   0.759344   4.05347   0.048751   -0.0790815   0.218795 
H  0.193798 -0.25052    2.4533    0.281258    0.0636301  -0.0301631
H -0.127838 -1.23318    0.171259 -0.561427   -0.199803    0.155536 
H  0.977321  0.699403  -1.87745   0.566857    0.266019    0.0108461
H  0.827351 -0.595731  -4.25599   0.31086     0.19485     0.13604  
H -0.757849 -1.61385   -5.79579   0.163048   -0.0408819  -0.399336 
H -3.6418   -1.89455   -2.62283   0.306932   -0.106483   -0.25726  
H -2.01883  -1.01829   -1.06288   0.00126702  0.18219     0.161868 
H  3.11165   0.16042   -0.627503 -0.185495    0.154247    0.383948 
H  4.67476   1.10266    0.938327 -0.328283    0.295606    0.327985 
36
Energy=-233.580348139 Properties=species:S:1:pos:R:3:forces:R:3
C  0.7128    5.34288  -0.879816  0.171441    -0.683719   -0.0450766
N -0.041433  4.79957   0.222398  0.0774173    0.857818   -0.280056 
C -0.563823  5.71335   1.20918   0.339113    -0.479841   -0.0447944
C -0.309182  3.45585   0.272469  0.0617107   -1.05691     0.772066 
C -0.987685  2.78821  -0.763032 -0.160813    -0.0662242   0.318729 
C -1.30368   1.44518  -0.680409  0.578319     0.68738     0.374874 
C -0.899104  0.667689  0.418346  0.0433006    0.933881   -0.284747 
C -1.17765  -0.726372  0.468122 -0.0416053   -0.818658    0.500842 
C -1.75626  -1.48323  -0.485681  0.424069     0.457994   -0.196364 
C -1.97168  -2.90521  -0.390568 -0.661014     0.159407   -0.817348 
C -2.32374  -3.55219   0.791159  0.0841535   -0.424987   -0.346271 
C -2.61733  -4.89771   0.765253  0.131037     0.245591    1.20087  
C -2.56766  -5.59831  -0.408104 -0.0315905   -1.37433    -0.0158759
N -2.83591  -7.01888  -0.424997 -0.217461     0.160949   -0.736869 
O -2.92808  -7.61166   0.627341  0.0348       0.00340554  0.0647253
O -2.97796  -7.52673  -1.53192   0.0998678    0.00413494  0.653353 
C -2.27336  -4.98918  -1.59734   0.0415702    1.00724    -1.47903  
C -2.0305   -3.62699  -1.60266   0.148225     0.010065    0.0854925
C -0.210581  1.33257   1.45309   0.130931     0.489769   -0.662882 
C  0.102585  2.68369   1.39661  -0.382984    -0.212379   -0.213034 
H  1.76726   5.45063  -0.576347 -0.100224     0.168518   -0.0739125
H  0.345682  6.29527  -1.24194  -0.209642     0.144657    0.0470017
H  0.686079  4.60603  -1.68638   0.053307     0.212475   -0.0890795
H -0.832835  5.11791   2.07156   0.20629      0.0789703   0.482169 
H  0.19524   6.47552   1.43883  -0.411402    -0.168669    0.0936321
H -1.50623   6.15654   0.878152  0.0814233    0.383279   -0.255955 
H -1.38372   3.35192  -1.59917   0.254937     0.0515144   0.0294989
H -1.85148   1.02765  -1.49326  -0.255015    -0.297723   -0.235281 
H -0.85157  -1.22884   1.37789  -0.107618     0.068421   -0.0425168
H -1.97524  -1.02698  -1.45508  -0.0137984   -0.27184     0.334453 
H -2.42316  -3.00867   1.69737   0.0826498    0.328064    0.516826 
H -2.85965  -5.4261    1.67743  -0.0999732    0.0285018  -0.0165006
H -2.31561  -5.5514   -2.53311   0.0914769    0.160289    0.390347 
H -1.8718   -3.06568  -2.52673   0.0407538   -0.430565    0.276295 
H  0.183003  0.775641  2.27226  -0.000373962 -0.399124    0.428572 
H  0.679403  3.09614   2.24258  -0.483278     0.0426397  -0.734154 
36
Energy=-232.662247404 Properties=species:S:1:pos:R:3:forces:R:3
C -5.75915  -3.02482    1.53805    0.104441    0.880493  -0.974844  
N -4.4298   -3.45162    1.17623   -0.72378    -0.335366   0.363257  
C -4.18259  -4.86316    1.00732    0.265635    0.300163   0.39301   
C -3.45197  -2.51986    0.940705   1.34508     0.426387   0.368164  
C -3.58001  -1.53512   -0.0554118  0.265549   -0.267184  -0.00580426
C -2.56669  -0.634567  -0.324907  -0.250945   -0.624121   0.674041  
C -1.384    -0.619799   0.434333  -1.12691    -0.366635   0.1562    
C -0.370669  0.34875    0.19234    1.24062     1.01339   -0.0480603 
C -0.375016  1.3248    -0.737543  -0.6039     -0.744923  -2.4549    
C  0.721723  2.18581   -1.2653    -0.773817    0.515805   2.83663   
C  1.16439   2.63      -2.50858   -0.51899    -0.367124   0.63665   
C  2.08826   3.64954   -2.57408   -0.00825572 -0.217961  -0.906643  
C  2.56953   4.22694   -1.43169    0.77994     0.829914  -0.103002  
N  3.55954   5.27801   -1.50675    0.56324    -0.0964812  0.625811  
O  3.43311   6.15875   -2.3287    -0.0463732  -0.2477    -0.0874051 
O  4.47277   5.20355   -0.692001  -0.541731    0.157876  -0.472549  
C  2.12382   3.85194   -0.193677  -0.544036   -0.165504   1.46766   
C  1.15421   2.86858   -0.107554   0.972448    0.314989  -0.0613412 
C -1.25734  -1.59972    1.43958   -0.793892    0.146623  -0.125827  
C -2.25649  -2.52296    1.71549    0.0460237   0.167866  -0.492723  
H -5.71659  -2.01922    1.98811    0.042307   -0.407523  -0.0363828 
H -6.28784  -3.69358    2.20604    0.239049   -0.219949   0.0943939 
H -6.30869  -2.93127    0.598131  -0.71864     0.0461157  0.0381338 
H -3.5702   -5.15915    1.84874   -0.0116781  -0.79377    0.487106  
H -5.14137  -5.40086    0.969319   0.556899    0.147588  -0.00979623
H -3.56093  -5.0662     0.131851  -0.357156    0.0933519 -0.269829  
H -4.43872  -1.54498   -0.715913  -0.0809037   0.0065347  0.276986  
H -2.73234   0.0539183 -1.12095    0.0935438   0.338384  -0.315108  
H  0.486663  0.298164   0.862343   0.145868   -0.276832  -0.281473  
H -1.27836   1.47455   -1.33537    0.0799086  -0.359946  -0.00567202
H  0.755742  2.23113   -3.40324   -0.14154    -0.41503   -0.534698  
H  2.4704    3.98589   -3.52845   -0.122065    0.0112569 -0.0168629 
H  2.46358   4.37945    0.700654  -0.0241338  -0.194454  -0.335186  
H  0.696207  2.58163    0.842211   0.488844    0.341777  -0.318699  
H -0.414508 -1.58525    2.09192    0.572211    0.0474293  0.154083  
H -2.07153  -3.22118    2.55023   -0.41286     0.314566  -0.715313  
36
Energy=-232.073119954 Properties=species:S:1:pos:R:3:forces:R:3
C -6.15235  -3.07939   0.0303555   0.726272   0.288997    1.11948  
N -5.72746  -1.78695  -0.448445   -0.872541  -0.702629   -0.716672 
C -6.71629  -0.91803  -1.03906     0.55716   -0.204689   -0.0475859
C -4.42291  -1.39414  -0.294714    1.24812    0.559612   -0.640362 
C -3.81132  -1.30543   0.968795   -0.258398   0.311876   -0.335116 
C -2.51349  -0.854845  1.12059    -0.234445  -0.345636   -0.845916 
C -1.72075  -0.527877  0.00700403 -1.94776   -0.579372    0.119755 
C -0.34435  -0.202491  0.181597    2.34006    1.43109     0.0231495
C  0.175543  1.02359  -0.0276885  -0.70892    2.48061    -1.97414  
C  1.54574   1.64795  -0.181176   -0.506637  -3.01234     2.75946  
C  2.04461   2.93462  -0.367231   -0.698086  -0.748704    0.0989138
C  3.3489    3.21196  -0.021956    0.0714503  0.717732   -0.522119 
C  4.15238   2.23721   0.501826    0.891122  -0.178065   -0.0663754
N  5.53613   2.49896   0.829734    0.455312   1.00464     0.72196  
O  6.39987   2.18698   0.0398539  -0.355883  -0.12082     0.168647 
O  5.73307   3.07111   1.89614    -0.0982415 -0.472608   -0.737777 
C  3.68561   0.974247  0.744736   -0.400695  -1.41402     0.496816 
C  2.36228   0.689564  0.457843    1.21519    0.209411   -0.319819 
C -2.32848  -0.625117 -1.26108    -0.21664   -0.306798    0.655939 
C -3.63523  -1.06026  -1.43381     0.0475145  0.148568    0.523991 
H -5.29489  -3.7724    0.0394448  -0.284966   0.211577   -0.136698 
H -6.96754  -3.52623  -0.525322   -0.0426285  0.217721   -0.251236 
H -6.45294  -2.92924   1.07021    -0.397625  -0.526901    0.301869 
H -6.18665  -0.268038 -1.72288    -0.131901   0.0941016  -0.552717 
H -7.48368  -1.52678  -1.5394      0.21283    0.439675    0.120891 
H -7.14616  -0.241507 -0.296316   -0.400951  -0.176718    0.223296 
H -4.39654  -1.47727   1.86418    -0.0111094 -0.207705   -0.18113  
H -2.14096  -0.783658  2.11623     0.423566   0.117111    0.380135 
H  0.329055 -0.977316  0.545812   -0.421683  -0.2836     -0.21043  
H -0.503359  1.84593  -0.269945   -0.696175  -0.455161   -0.117979 
H  1.41526   3.71418  -0.717525   -0.391857   0.443047   -0.351068 
H  3.76578   4.19577  -0.190221   -0.133944   0.035719    0.0375107
H  4.32128   0.233581  1.23553    -0.162618   0.238747   -0.214386 
H  1.9051   -0.271926  0.704176    0.827036   0.501539   -0.0816152
H -1.74989  -0.460969 -2.14109     0.415458   0.278425   -0.32169  
H -4.00026  -1.13766  -2.47269    -0.0573868  0.00556538  0.873014 
36
Energy=-232.341752319 Properties=species:S:1:pos:R:3:forces:R:3
C  1.65984   -4.9801   -1.00379   -0.37002    0.548663  -0.360433  
N  0.539143  -4.54857  -0.205818   0.78918   -0.333177   0.448118  
C -0.0614654 -5.48672   0.711668  -0.316144   0.180843  -0.601373  
C  0.130313  -3.24068  -0.251433  -1.03863    1.02038   -0.205419  
C  0.996161  -2.17429   0.0510355 -0.375872  -0.173267   0.25169   
C  0.562073  -0.862063  0.0576764 -0.444994  -0.675858  -0.512322  
C -0.753973  -0.528078 -0.305508   0.893078  -1.76727    0.201247  
C -1.13213    0.84059  -0.427545  -1.21996    2.25376    0.417244  
C -2.05134    1.44281   0.353323  -2.58782   -1.24953    0.631026  
C -2.81178    2.73465   0.263373   3.50182    0.205446  -0.151996  
C -4.01899    3.24717   0.731326   0.746515  -0.633158  -0.14689   
C -4.22475    4.60912   0.724583  -0.928325  -0.137533  -0.0425246 
C -3.25505    5.45711   0.265596   0.162996   0.987947   0.118785  
N -3.46939    6.88702   0.241763  -0.845867   0.424763  -0.601447  
O -2.75771    7.61998   0.892585  -0.0141793 -0.380223  -0.149652  
O -4.38007    7.26     -0.489599   0.469279  -0.127104   0.571332  
C -2.03809    4.99627  -0.156984   1.54644   -0.29025   -0.14513   
C -1.78958    3.63607  -0.10558   -0.452197   0.943653  -0.503103  
C -1.62104   -1.59446  -0.618325   0.758732   0.0508149  0.0564412 
C -1.2091    -2.92001  -0.615568   0.384214   0.19119    0.310514  
H  1.28336   -5.48665  -1.90782    0.154317  -0.122304   0.104129  
H  2.3468    -5.6375   -0.485267   0.0461401 -0.112816   0.245124  
H  2.18751   -4.08286  -1.33653    0.119756  -0.17741    0.00273935
H -0.761009  -6.06127   0.11908   -0.210878  -0.971202   0.0477329 
H  0.719794  -6.11046   1.17037   -0.400941   0.149852  -0.0696178 
H -0.682283  -4.98719   1.45945    0.455169   0.146189   0.078104  
H  1.99949   -2.37841   0.405163  -0.0488973 -0.122722  -0.216412  
H  1.27452   -0.119724  0.334246   0.156881   0.551252   0.0965949 
H -0.620808   1.45635  -1.16637   -0.0868116 -0.381988  -0.23166   
H -2.48403    0.877954  1.18373    0.136616  -0.531848  -0.268965  
H -4.75626    2.60507   1.14441   -0.497995  -0.451573   0.117455  
H -5.16809    5.02513   1.05176    0.0219654 -0.0944511  0.0839549 
H -1.25055    5.69618  -0.445871  -0.29875   -0.194527   0.0730504 
H -0.812611   3.21129  -0.34903   -0.463352   0.678534   0.0110325 
H -2.606     -1.39169  -0.971681  -0.511275   0.300815  -0.00459308
H -1.95777   -3.67393  -0.914912   0.769818   0.294111   0.345223  
36
Energy=-232.466642774 Properties=species:S:1:pos:R:3:forces:R:3
C -2.13639   5.67667  -0.121278   1.3922     0.794243  -0.496287 
N -1.71293   4.77801  -1.1681    -0.527726  -0.188158   0.0649254
C -1.25335   5.27483  -2.44296   -0.745912  -0.0205189  0.368635 
C -1.68882   3.43512  -0.892686  -0.316524  -1.57114   -0.344895 
C -0.910227  2.89786   0.148227   0.0111524 -0.0362037 -0.446802 
C -0.847201  1.53741   0.384091  -0.506901   0.385242  -0.570176 
C -1.61549   0.631302 -0.366999   0.263201   1.47076   -0.194068 
C -1.61537  -0.761004 -0.0743072  0.16126   -2.40546    0.68175  
C -0.619009 -1.46221   0.5027     1.19622    1.00755    1.55355  
C -0.339397 -2.83349   1.03373   -2.45363   -0.440234  -2.40622  
C -1.04967  -3.36096   2.10904    0.352983  -0.125325  -0.467578 
C -1.13502  -4.72747   2.25957   -0.060857  -0.0159104  1.12843  
C -0.531531 -5.56534   1.36299    0.388881  -0.762068   0.0979895
N -0.574322 -7.00048   1.53375   -1.02909   -0.78499   -0.0901009
O  0.199162 -7.52456   2.30469   -0.0905414  0.291757  -0.219932 
O -1.4398   -7.59118   0.897045   0.742108   0.390057   0.369984 
C  0.134126 -5.08713   0.267466   0.611226   0.387747  -1.17112  
C  0.18381  -3.71904   0.066433   0.304007   0.412694   0.371879 
C -2.40398   1.16833  -1.40465    0.074836   0.544422   0.690165 
C -2.46896   2.52967  -1.66793    0.417215  -0.154503   0.264839 
H -1.27128   5.8622    0.53656   -0.263047   0.178511   0.279395 
H -2.98051   5.3597    0.478692  -0.0745306 -0.40427   -0.213104 
H -2.36984   6.62237  -0.616603  -0.174554   0.0514321  0.223133 
H -2.011     5.9796   -2.75899    0.122915   0.730285  -0.360498 
H -0.260734  5.73671  -2.33714   -0.197273  -0.0555108 -0.262901 
H -1.2665    4.49685  -3.21024    0.351588  -0.105962   0.371972 
H -0.245607  3.54163   0.711753  -0.275882   0.0871941  0.0144743
H -0.203905  1.21325   1.16909    0.198304  -0.354407   0.339832 
H -2.52613  -1.30112  -0.329794   0.136898  -0.0103314 -0.23927  
H  0.251191 -0.919838  0.882733   0.0329698  0.687567  -0.589964 
H -1.57148  -2.72365   2.77841   -0.228864   0.427355   0.391415 
H -1.65288  -5.15687   3.10657   -0.0948532  0.0718177 -0.0213393
H  0.541556 -5.775    -0.477092  -0.0898091  0.255868   0.281072 
H  0.626364 -3.27606  -0.829159  -0.116079  -0.347759   0.319482 
H -3.06124   0.534422 -1.95446   -0.155984  -0.49847   -0.303491 
H -3.14853   2.84758  -2.47764    0.644091   0.106715   0.584814 
36
Energy=-233.346151983 Properties=species:S:1:pos:R:3:forces:R:3
C -6.8731     0.457472   0.469034   -0.416434   -1.46611   -0.331766 
N -5.90955   -0.204842   1.3149     -0.521091    0.294985  -0.124796 
C -6.35365   -1.03349    2.40937     0.241361    0.485941  -0.232827 
C -4.57717   -0.0447488  1.03397     1.37144     0.40295    0.518145 
C -4.02155   -0.422572  -0.201705    0.118954   -0.1391     0.349025 
C -2.66784   -0.310323  -0.457252   -0.559452    0.20403    0.639101 
C -1.79223    0.252447   0.487219   -1.05392    -0.303375   0.115221 
C -0.411943   0.438679   0.197333    1.04434     0.343799  -0.0243662
C  0.308995  -0.196717  -0.748123   -0.63231     0.289619  -1.00944  
C  1.67741    0.0698538 -1.13006     0.0252163  -1.05319    0.545703 
C  2.50039    0.838543  -0.311018    0.600017   -0.159517  -0.497888 
C  3.8452     0.928514  -0.595059    0.0314614   0.796231   0.853274 
C  4.37507    0.26928   -1.66964     1.04346     0.0311247 -0.856122 
N  5.77692    0.377445  -2.0076      0.461922    0.327024   1.0647   
O  6.09936    0.61773   -3.15022    -0.235081   -0.266111   0.0569259
O  6.55615    0.255461  -1.06883    -0.294911    0.098038  -0.545166 
C  3.60909   -0.534148  -2.46947    -0.983716   -1.02849   -0.764168 
C  2.26682   -0.683573  -2.16858    -0.38193     0.243873  -0.0304999
C -2.34837    0.640676   1.72286    -0.654647    0.119434  -0.586866 
C -3.70225    0.521751   2.00509     0.235429   -0.301794  -0.310487 
H -6.73023    0.102339  -0.564917   -0.146182    0.323798   0.0545662
H -6.8618     1.54039    0.480072    0.271336    0.201721   0.23676  
H -7.84969    0.0950352  0.799346   -0.0800704   0.268527  -0.144707 
H -5.48043   -1.54963    2.78582     0.178289    0.128927   0.44781  
H -6.84012   -0.408597   3.1727      0.0186446  -0.446209   0.0553555
H -7.00893   -1.83085    2.05028    -0.350378    0.201522  -0.0175606
H -4.63667   -0.925814  -0.937986   -0.0924554   0.243878   0.0671137
H -2.32589   -0.654386  -1.40584     0.312385   -0.0643961 -0.368319 
H  0.0990404  1.19155    0.796134   -0.1528     -0.23058    0.132284 
H -0.210203  -0.861783  -1.4438      0.160852   -0.0495787  0.415475 
H  2.11324    1.30722    0.559018   -0.176555    0.377427   0.356047 
H  4.49525    1.54758    0.00840926  0.00678583 -0.078459   0.0790149
H  4.06744   -1.11263   -3.27496    -0.17874     0.285556   0.23994  
H  1.61905   -1.37327   -2.71527     0.391864    0.281168   0.0463441
H -1.74303    1.14046    2.44391     0.485655    0.091568   0.332671 
H -4.03964    0.893044   2.98836    -0.0887345  -0.454233  -0.760501 
36
Energy=-232.917649438 Properties=species:S:1:pos:R:3:forces:R:3
C -2.27208    -5.47169   0.81439   1.09715    0.465734  -0.330166   
N -2.14933    -4.41921   1.79291  -1.11232   -0.168284   0.0832515  
C -2.32867    -4.71156   3.195    -0.198392  -0.23634   -0.529142   
C -1.82897    -3.14736   1.39344  -0.342185   1.51737   -0.0928127  
C -0.641365   -2.85756   0.697756 -0.223943  -0.0613013  0.503377   
C -0.29823    -1.5652    0.347774 -0.881158  -0.165017   0.304046   
C -1.15811    -0.485646  0.613475 -0.309119  -2.29712    0.291393   
C -0.763231    0.809811  0.172805 -0.0372868  2.24982   -0.546511   
C -1.07113     1.40556  -0.996661 -1.12644   -0.64553    0.517411   
C -0.847516    2.78649  -1.3615    0.984687  -0.313659  -0.802203   
C  0.00870181  3.58358  -0.606152 -0.228427   0.417278  -0.558444   
C  0.355777    4.83338  -1.06965   0.411766   0.241014   0.956948   
C -0.130949    5.29328  -2.26198   0.275092   0.667223  -0.407192   
N  0.219612    6.61281  -2.73817  -0.551197   1.00559    0.0341319  
O  1.28614     6.7944   -3.28299  -0.228756  -0.239934   0.253536   
O -0.635014    7.47428  -2.56256   0.633007  -0.571073  -0.165175   
C -0.935374    4.52204  -3.05573  -0.623131  -0.81596   -0.933361   
C -1.25064     3.24189  -2.63574  -0.274264  -0.306326   0.498269   
C -2.35344    -0.774914  1.30219   0.467693  -0.399386  -0.550762   
C -2.70904    -2.06344   1.67639   0.549571  -0.0358538 -0.117748   
H -2.48624    -5.0353   -0.1752   -0.0543813 -0.10762    0.398223   
H -3.01737    -6.22364   1.04261  -0.165035   0.0978196  0.291281   
H -1.28528    -5.93698   0.751704  0.0430783 -0.637399  -0.293871   
H -1.43416    -5.23515   3.50536   0.518226   0.0330842  0.679743   
H -2.50448    -3.79158   3.77167   0.121322  -0.505403  -0.232644   
H -3.13189    -5.44068   3.32673  -0.333985   0.282734   0.078502   
H  0.0893527  -3.63955   0.529592 -0.259027  -0.0666734 -0.109348   
H  0.636958   -1.431    -0.144718  0.3894     0.343393  -0.26751    
H -0.221665    1.40147   0.909773  0.0838655 -0.119088  -0.0279148  
H -1.72211     0.876718 -1.69837   0.347478  -0.106988   0.155868   
H  0.439779    3.21618   0.291452  0.126029  -0.0903928  0.528489   
H  0.991997    5.48147  -0.482119  0.0958636 -0.0876241  0.000918797
H -1.24912     4.87896  -4.03945   0.0455043 -0.123259   0.381524   
H -1.81829     2.54614  -3.25854   0.133485   0.456036   0.141946   
H -3.07358    -0.005518  1.46203  -0.172195   0.562835   0.141486   
H -3.68592    -2.18436   2.17599   0.798036  -0.239704  -0.275539   
36
Energy=-233.48861207 Properties=species:S:1:pos:R:3:forces:R:3
C -3.23717   5.2952   -0.729126 -0.671166  -0.784367  -1.08204   
N -3.77021   4.21093   0.059439  0.198797   0.343523   0.0093099 
C -5.06657   4.32056   0.68504   0.657331   0.52721    0.13116   
C -3.05409   3.04674   0.167251  0.708916  -0.995787   1.00491   
C -2.70464   2.27558  -0.955941 -0.189342  -0.179132   0.271466  
C -2.03151   1.07446  -0.83488  -0.186797   0.823328   0.458742  
C -1.60473   0.601414  0.417917 -0.540192   0.715207  -0.391131  
C -0.864319 -0.608519  0.52449   0.389209  -0.680331   0.608321  
C -0.335432 -1.34144  -0.475747  0.368142   0.665558  -0.31908   
C  0.488834 -2.51427  -0.316875 -0.66694   -0.228677  -0.812034  
C  0.398437 -3.32963   0.808305  0.522653  -0.411451  -0.27091   
C  1.1039   -4.51207   0.846464 -0.371684   0.112026   1.20289   
C  1.88689  -4.88959  -0.209223  0.977051  -1.03908   -0.534392  
N  2.65251  -6.11611  -0.180651 -0.265685   0.0608339  1.19852   
O  3.30366  -6.44747  -1.14683  -0.141445   0.0730984 -0.00972565
O  2.6084   -6.72906   0.88034   0.161647  -0.0821346 -0.53044   
C  1.96402  -4.14027  -1.35138  -0.331205   0.996704  -1.5078    
C  1.21914  -2.97708  -1.43314   0.0973221  0.247713   0.110443  
C -1.94548   1.37737   1.54424  -0.0461879  0.515425  -0.596949  
C -2.63461   2.57827   1.44554  -0.0339432 -0.414605  -0.338046  
H -2.45709   4.90418  -1.40305  -0.18193    0.182451   0.372023  
H -2.83995   6.13391  -0.17077   0.0631608  0.062086   0.407602  
H -4.06518   5.62983  -1.3589    0.132313   0.46487   -0.207172  
H -5.3862    5.33514   0.487331 -0.534347   0.0815618 -0.207307  
H -5.76247   3.56962   0.283005  0.116422   0.264542   0.221239  
H -4.98538   4.26664   1.77345  -0.133756  -0.409014   0.0633064 
H -3.06847   2.55644  -1.937     0.122718   0.208725   0.113892  
H -1.83924   0.536511 -1.7342    0.1088    -0.373436  -0.269208  
H -0.686882 -0.949071  1.54381  -0.0685294  0.0583467 -0.0919558 
H -0.391207 -0.952319 -1.4962   -0.054429  -0.232391   0.306126  
H -0.250731 -3.07744   1.60923  -0.255061   0.193774   0.48078   
H  1.07427  -5.14286   1.72464  -0.0879001 -0.0452629 -0.0520543 
H  2.53341  -4.4991   -2.21194  -0.143099   0.134391   0.372031  
H  1.1708   -2.37748  -2.34545   0.238388  -0.305954   0.307198  
H -1.5822    1.10254   2.50789   0.132122  -0.364831   0.446013  
H -2.81538   3.12654   2.38641  -0.0913518 -0.184918  -0.865733  
36
Energy=-232.981313268 Properties=species:S:1:pos:R:3:forces:R:3
C  3.34822   1.57773  -3.32095     -1.01384    0.592768    0.126049 
N  3.14818   1.29109  -1.92176      0.788411  -0.869445   -0.292227 
C  4.27296   1.30989  -1.0174      -0.0869252 -0.115851   -0.520059 
C  1.88769   1.03768  -1.44557     -0.893201  -0.856165    0.652221 
C  0.838758  1.96627  -1.57138      0.257882  -0.107608    0.324193 
C -0.414314  1.72727  -1.0393       0.762996  -0.584313   -0.177535 
C -0.716358  0.510208 -0.404502     0.952862   0.540759   -0.530124 
C -2.06451   0.281422  0.000443431 -0.855164  -0.643479    0.881285 
C -2.45955  -0.745999  0.778722     0.711721   0.0982873  -1.34323  
C -3.83891  -1.02817   1.13633     -0.064001  -0.300103    1.59456  
C -4.87494  -1.57613   0.384423     0.56027    0.340827    0.449781 
C -6.09212  -1.81696   0.982553    -0.524786  -0.0706758  -0.777923 
C -6.28798  -1.52487   2.30407     -0.77493    0.211768    0.402526 
N -7.57492  -1.73003   2.93035     -0.453002  -0.968994    0.368282 
O -8.50267  -1.01929   2.61188      0.288938  -0.0717252  -0.0193085
O -7.64227  -2.65606   3.73116      0.085703   0.794891   -0.450775 
C -5.28137  -1.03099   3.08813      1.1178     0.098317    1.00527  
C -4.03455  -0.834584  2.5212      -0.221572   0.0719959  -0.183848 
C  0.330697 -0.425937 -0.28562      0.164248   0.508479   -0.588943 
C  1.60017  -0.198777 -0.799069    -0.357834   0.385839    0.161864 
H  2.64619   0.981187 -3.92665      0.281656   0.0657891   0.181501 
H  4.35753   1.41315  -3.67757      0.117428  -0.113886    0.278864 
H  3.07527   2.62717  -3.45645      0.212353   0.280889   -0.564696 
H  4.43831   2.34966  -0.76808      0.168912   0.423822    0.725065 
H  4.07792   0.686343 -0.132549     0.178215   0.358556   -0.361853 
H  5.18174   1.00692  -1.5432      -0.0644204 -0.426699    0.12668  
H  1.03415   2.94699  -1.9882       0.0780278 -0.206408   -0.178814 
H -1.13984   2.4999   -1.14788     -0.521038   0.219634    0.0667701
H -2.81429   1.02466  -0.267714     0.222485  -0.183832   -0.209763 
H -1.70088  -1.43253   1.16464     -0.393417   0.136335   -0.0742754
H -4.71873  -1.86173  -0.625792     0.107695   0.0186649  -0.645501 
H -6.91987  -2.21013   0.407889     0.0823542 -0.0725863  -0.0450742
H -5.43716  -0.878281  4.15862      0.0262277  0.0160046  -0.389428 
H -3.16818  -0.522288  3.10944     -0.520018   0.00835641 -0.106369 
H  0.135462 -1.3922    0.119774    -0.15283   -0.386899    0.308171 
H  2.33531  -1.01449  -0.686475    -0.269204   0.806687   -0.19334  
36
Energy=-232.234912933 Properties=species:S:1:pos:R:3:forces:R:3
C -4.15261    2.94584  -4.11667  -0.322351  -0.990398    0.574629 
N -3.65496    3.24471  -2.79635   0.581831   0.65586    -0.372425 
C -3.98724    4.49881  -2.1635    0.0917331 -0.176853   -0.624818 
C -2.89664    2.32065  -2.12489   1.32606   -0.441466    0.671194 
C -3.37612    1.03237  -1.82689   0.0479752  0.52271     0.192495 
C -2.62726    0.125608 -1.10066   0.520044   0.687252   -0.169455 
C -1.31965    0.428671 -0.683831 -1.43995    1.40376    -1.0824   
C -0.507516  -0.551426 -0.045264  1.61819   -2.03992     2.21579  
C -0.59745   -0.900173  1.25383  -2.01103    0.359803    2.12613  
C  0.0591085 -1.75904   2.321     1.57101   -0.446548   -4.14182  
C -0.479097  -2.81203   3.05622   0.170763   0.538127   -0.321519 
C  0.353951  -3.79822   3.53659  -0.753886  -0.0397016   0.888322 
C  1.6992    -3.75124   3.29542   0.783759  -0.54401     0.604158 
N  2.58295   -4.7593    3.83689   0.336976  -0.588828   -0.675186 
O  2.42152   -5.12674   4.97979  -0.112851   0.114716   -0.126361 
O  3.43182   -5.20116   3.07038  -0.398285   0.380958    0.589599 
C  2.25954   -2.75988   2.53702   0.756464   0.985971   -1.00239  
C  1.43312   -1.79014   1.9974    0.369315  -0.0936168   0.667478 
C -0.833329   1.71584  -0.989611 -0.564715  -0.472006   -0.482637 
C -1.5752     2.64645  -1.70403  -0.35963   -0.339753    0.174681 
H -3.50483    2.19345  -4.59613  -0.114969   0.364659    0.166406 
H -4.2517     3.80235  -4.77206   0.127737   0.273514    0.175158 
H -5.12954    2.47893  -3.969    -0.431577  -0.0237554  -0.543869 
H -5.064      4.49695  -2.05763  -0.520974   0.192819    0.607486 
H -3.46565    4.60897  -1.2014   -0.312016  -0.0481293  -0.505346 
H -3.78065    5.33002  -2.84213   0.393593   0.200868    0.124117 
H -4.40081    0.770818 -2.06212   0.15295    0.0817475  -0.230462 
H -3.08145   -0.814392 -0.887964  0.0322602 -0.546619    0.229588 
H  0.225774  -1.07662  -0.655948  0.117002   0.220865   -0.0461448
H -1.40901   -0.4795    1.85404  -0.466609   0.751548   -0.680027 
H -1.52759   -2.89168   3.2005   -0.653889   0.0261283   0.107281 
H -0.0392838 -4.60625   4.13862  -0.0607874 -0.00715322 -0.0799278
H  3.32388   -2.78447   2.29186  -0.347074  -0.0246862   0.153557 
H  1.80365   -1.02012   1.31627   0.0642228 -0.403329    0.407522 
H  0.176645   1.96963  -0.762302  0.490808   0.0216748   0.345495 
H -1.08444    3.61045  -1.92394  -0.682102  -0.55621     0.0637133
36
Energy=-233.856493267 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63573  -1.31263     -1.22619   -0.131957   -0.31038    0.7105     
N  5.92703  -1.24794      0.0422911  1.07795    -0.23396   -0.424743   
C  6.73949  -1.32076      1.23385   -0.200829    0.627259   0.0438391  
C  4.63581  -0.814031     0.0928653 -0.574894    0.322637  -0.00921684 
C  3.62738  -1.41137     -0.683289  -0.0805487   0.134907   0.409058   
C  2.31999  -1.01253     -0.566351   0.0154643   0.40719    0.0853845  
C  1.92851   0.0633425    0.253506   0.0100254  -0.438137   0.109315   
C  0.574718  0.527761     0.390793  -0.144596    0.331043  -0.00788252 
C -0.50537   0.000848909 -0.22658    0.508827    0.214933   0.123872   
C -1.84267   0.50137     -0.179614  -0.00206965  0.186029   0.165767   
C -2.19113   1.69527      0.464292   0.140322    0.376511   0.0471746  
C -3.49862   2.12157      0.498669   0.33208    -0.105722  -0.100389   
C -4.48145   1.35294     -0.12489   -0.114206    0.262998   0.0932193  
N -5.83068   1.81661     -0.0903731  0.0716346  -0.416142  -0.157382   
O -6.07348   2.81142      0.54479   -0.07387     0.763178   0.479461   
O -6.67145   1.18619     -0.693694  -0.184775   -0.355486  -0.297981   
C -4.15915   0.187768    -0.802799   0.155521   -0.437297  -0.0708454  
C -2.84365  -0.22334     -0.822288  -0.323731   -0.348137  -0.335129   
C  2.93885   0.656488     1.00872    0.315036    0.0529116  0.182779   
C  4.24664   0.233875     0.932984  -0.151874    0.247113  -0.00303927 
H  7.45472  -0.597991    -1.20751    0.297505    0.0744195 -0.000929585
H  5.97239  -1.01657     -2.01547   -0.331462   -0.0789304 -0.410816   
H  7.03735  -2.31639     -1.40221   -0.0442146   0.0900357 -0.0601037  
H  7.71539  -0.806718     1.17049   -0.399597   -0.154826  -0.245516   
H  6.17227  -0.880013     2.04027   -0.0193634   0.216772   0.339397   
H  6.8907   -2.34688      1.52254    0.323987   -0.628279  -0.0991214  
H  3.8306   -2.2628      -1.29725    0.323521   -0.188305  -0.271697   
H  1.58718  -1.54825     -1.13026   -0.297995   -0.113145  -0.216826   
H  0.458121  1.41306      1.0311     0.0593982  -0.453485  -0.273396   
H -0.384303 -0.8755      -0.835025   0.08833    -0.222344  -0.133724   
H -1.39792   2.31672      0.876689  -0.364002   -0.18178    0.0413812  
H -3.76416   3.04864      0.977333  -0.103404    0.0318906  0.0364613  
H -4.92373  -0.416177    -1.27855    0.0225587   0.262502   0.0484353  
H -2.56562  -1.11794     -1.37396   -0.125821    0.112073   0.171608   
H  2.72364   1.45927      1.69837   -0.18876     0.113592  -0.106925   
H  4.98289   0.80139      1.48009    0.115808   -0.161639   0.138012   
36
Energy=-233.0086251 Properties=species:S:1:pos:R:3:forces:R:3
C  2.55467   -5.48754  -0.834441 -0.4779      0.716243    0.405681 
N  2.11499   -4.78688   0.362238  0.33181    -0.369934   -0.0152859
C  2.47894   -5.35646   1.63931   0.128115   -0.160288   -0.0670679
C  1.70796   -3.4872    0.305299 -0.201625    1.02649    -0.296148 
C  0.664651  -3.07889  -0.5438    0.168899    0.0154251   0.733307 
C  0.217113  -1.78211  -0.535574  0.304392    1.16509     0.202875 
C  0.826133  -0.777353  0.240627  1.22027    -0.681405   -0.315051 
C  0.667977   0.67758   0.290281 -1.53626     1.36055    -0.674985 
C  1.12215    1.65587  -0.523381  0.511073   -2.45875     0.936706 
C  0.896872   3.07027  -0.472038 -0.785638    1.19298     0.558221 
C  1.53101    3.97002   0.393841  0.359969   -0.497543   -0.0560503
C  1.15581    5.29293   0.433492  0.00167235 -0.0889299  -0.250126 
C  0.135758   5.73634  -0.408211  0.233854   -0.00627546  0.228548 
N -0.23734    7.11303  -0.361503  0.155194    0.140409    0.208232 
O -1.04638    7.51166  -1.16062  -0.533925    0.0862636  -0.541017 
O  0.28506    7.821     0.471679  0.211618    0.0460156   0.283545 
C -0.481898   4.87634  -1.30262  -0.199532   -0.13541    -0.142721 
C -0.093323   3.55404  -1.3239   -0.183693    0.00466996 -0.372583 
C  1.868     -1.19112   1.06904   0.0487751  -0.422999    0.149978 
C  2.29488   -2.4993    1.10213   0.0827287  -0.0445905  -0.0438702
H  2.1071    -4.99644  -1.69484   0.111454    0.0846055  -0.057088 
H  2.17611   -6.49085  -0.807557  0.00734985 -0.693304    0.0208825
H  3.64478   -5.47846  -0.941073 -0.0103444  -0.0644964   0.0652191
H  2.56721   -4.66367   2.4954   -0.136526   -0.149812   -0.762044 
H  1.72602   -6.09466   1.87269  -0.482763   -0.342035    0.398599 
H  3.39469   -5.91182   1.52919   0.706924   -0.0925375   0.111962 
H  0.118869  -3.78564  -1.13187   0.0137322  -0.349457   -0.232231 
H -0.623325  -1.54506  -1.15159  -0.291698    0.295095   -0.309258 
H -0.0586192  0.918373  1.07858   0.319355    0.448599   -0.150449 
H  1.81758    1.40714  -1.30272   0.194997   -0.452186   -0.418216 
H  2.37517    3.61874   0.984973 -0.348538    0.0675402   0.0260868
H  1.65567    5.98879   1.08543  -0.039222    0.0938424   0.0441364
H -1.28234    5.2174   -1.94963   0.199981    0.115294    0.111146 
H -0.544019   2.87024  -2.03891  -0.0105894   0.126669    0.224437 
H  2.36436   -0.49796   1.73202  -0.00514248  0.215089   -0.149858 
H  3.16374   -2.72164   1.70138  -0.0687602  -0.190913    0.144485 
36
Energy=-232.912867176 Properties=species:S:1:pos:R:3:forces:R:3
C  1.9864     1.34862   -5.57864   0.0823727   -0.205679    0.524727 
N  2.55116    0.340998  -4.69458   0.812243     0.431481   -1.36935  
C  3.8662    -0.137026  -5.05146   0.201427     0.247589    0.659212 
C  2.03409    0.123637  -3.45221  -0.377396     0.015463    0.78495  
C  0.676863  -0.190601  -3.26419   0.662372    -0.248757    0.162912 
C  0.187681  -0.479219  -2.01543   0.0547636    0.00933975  1.33594  
C  0.978959  -0.388174  -0.85417   1.3606       1.40756     0.224405 
C  0.768942  -0.485696   0.606068 -2.04857     -1.25771     0.321291 
C  0.816407   0.369257   1.65114   0.910626    -0.452246   -2.27068  
C  0.50841    0.107962   3.02372  -0.368742    -0.682677    0.821385 
C  1.05338   -0.945088   3.76906   0.296801    -0.034652   -0.36258  
C  0.637113  -1.18517    5.05806   0.0670408    0.277241   -0.0191524
C -0.33433   -0.359707   5.62417   0.232246    -0.241206   -0.0136386
N -0.75002   -0.617472   6.96485   0.214       -0.0893354   0.171255 
O -1.83306   -0.220147   7.31297  -0.70248      0.374788    0.0279243
O  0.0101569 -1.21464    7.69549   0.328346    -0.250712    1.728e-05
C -0.862057   0.71326    4.92324  -0.271123     0.0896324  -0.181934 
C -0.433755   0.934203   3.63186  -0.104518     0.460295    0.0286988
C  2.32003   -0.0632049 -1.05133   0.428935     0.195292   -0.74879  
C  2.83157    0.183718  -2.30513   0.115588     0.0902972  -0.0585716
H  1.73923    2.22829   -4.98968   0.000486884  0.336807    0.0151406
H  1.0694     0.970714  -5.98724  -0.524027    -0.0995369  -0.596827 
H  2.68656    1.63134   -6.37214  -0.203923    -0.249834    0.261384 
H  4.56551    0.635971  -5.41763  -0.411225    -0.124833    0.144865 
H  4.29397   -0.596983  -4.17297   0.328974    -0.0917897   0.245953 
H  3.79191   -0.928758  -5.77726  -0.107606    -0.236261   -0.67836  
H  0.0178233 -0.324276  -4.09545  -0.114296     0.155172   -0.355725 
H -0.835742  -0.777915  -1.94207  -0.488583    -0.0277771   0.204329 
H  0.37659   -1.50176    0.751002 -0.0486469    0.189777    0.773791 
H  1.18385    1.36601    1.49519  -0.0933281    0.485473   -0.35026  
H  1.86423   -1.52737    3.3344   -0.356189    -0.00593702  0.0551347
H  1.06922   -1.98287    5.63775  -0.0357277   -0.0528166   0.0969488
H -1.6251     1.34896    5.35835   0.187753    -0.140498    0.0944203
H -0.812794   1.78813    3.07591  -0.0170168   -0.214976    0.0998721
H  3.01127   -0.0143412 -0.222961 -0.147773     0.100267    0.134155 
H  3.85596    0.51606   -2.36536   0.136591    -0.159242   -0.182837 
36
Energy=-232.536387695 Properties=species:S:1:pos:R:3:forces:R:3
C  6.97101     -0.487981   1.28162  -0.807664     0.361143    0.334424  
N  6.0467       0.371462   0.558159  1.25363     -0.0606657  -0.288037  
C  6.60061      1.19871   -0.488407 -0.260929    -0.0686375  -0.127599  
C  4.7053       0.132679   0.599455 -0.905938    -0.339465    0.0579564 
C  4.00449      0.0768616  1.8168   -0.0411124    0.118631   -0.621171  
C  2.64304     -0.090539   1.83812  -1.19139     -0.509368   -0.487431  
C  1.88982     -0.307108   0.668214  0.0425792    1.21653    -2.59102   
C  0.451535    -0.364487   0.307027 -0.8753      -0.520729    2.96648   
C -0.397003     0.117923  -0.627125  2.4502       0.240166    0.893259  
C -1.82747      0.0891505 -0.62319  -1.05453     -0.688675    0.266267  
C -2.62368      0.539491   0.437317  0.602565     0.166072    0.0692324 
C -3.99117      0.393796   0.402908 -0.158136    -0.0398725  -0.366413  
C -4.58393     -0.203784  -0.709347  0.533707     0.145398    0.217669  
N -6.00441     -0.338379  -0.736954 -0.849392    -0.417399    0.168362  
O -6.64748      0.54014   -1.25338  -0.000792291  0.505461   -0.314955  
O -6.50009     -1.32186   -0.231599  0.282459    -0.16886     0.111228  
C -3.82366     -0.622884  -1.78981  -0.0989896   -0.118744   -0.0680814 
C -2.45486     -0.470723  -1.73365   0.0970018    0.0568002  -0.369411  
C  2.59714     -0.262532  -0.532067  1.26574      0.246015   -0.259554  
C  3.95659     -0.0497066 -0.567389  0.0740083   -0.273633   -0.162557  
H  6.98812     -0.1568     2.31691   0.0862313   -0.176442    0.39531   
H  7.96082     -0.358122   0.889105  0.374263    -0.157218   -0.239732  
H  6.66521     -1.53913    1.24459   0.0871339    0.114953   -0.0575788 
H  6.36425      0.903735  -1.52656   0.0999934   -0.092955    0.37281   
H  6.24132      2.20447   -0.328195 -0.345904     0.484386   -0.165868  
H  7.6685       1.25699   -0.364541  0.395067    -0.168941   -0.104053  
H  4.49194      0.275636   2.74742   0.332032    -0.0726582   0.218668  
H  2.15542     -0.0566055  2.78842  -0.358858    -0.0226928   0.381184  
H  0.0560071   -0.930574   1.16168  -1.08112      0.192061   -0.270118  
H  0.000853675  0.653516  -1.46837   0.353635     0.165637   -0.361674  
H -2.14672      1.07144    1.2589   -0.126862    -0.320435   -0.105647  
H -4.60506      0.756703   1.20946  -0.0576506   -0.00422262  0.0688026 
H -4.28226     -1.09739   -2.65016  -0.031795     0.156848    0.142224  
H -1.84354     -0.765116  -2.5831   -0.151868    -0.0658731   0.194115  
H  2.09486     -0.373794  -1.48167  -0.0959389   -0.12771     0.111971  
H  4.44378     -0.118475  -1.52727   0.163936     0.245093   -0.00906246
36
Energy=-232.90040342 Properties=species:S:1:pos:R:3:forces:R:3
C  6.13648   2.82162    0.418534   0.177889  -0.707276  -0.906759  
N  5.90065   1.39361    0.272923   0.632755   0.340631  -0.609364  
C  6.96419   0.488679   0.643887  -0.0443771  0.578878   0.639381  
C  4.63208   0.926783   0.0971712 -1.01481   -0.244857  -0.155123  
C  3.82014   1.3801    -0.957074   0.226726  -0.609774   0.238965  
C  2.57331   0.846843  -1.16462   -0.825384  -0.370862   0.574346  
C  2.00297  -0.102391  -0.294797   0.70322    0.741571   0.564798  
C  0.651088 -0.63933   -0.24201   -1.65857   -0.216195  -1.14746   
C -0.51975   0.0126195 -0.070319   2.43696    0.191145   0.551493  
C -1.86359  -0.486764  -0.0434812 -1.07744   -1.23381   -0.368088  
C -2.53103  -1.00955    1.07126    0.607381   0.490295   0.114164  
C -3.78359  -1.56442    0.946225  -0.208915   0.10998   -0.342794  
C -4.39187  -1.59527   -0.308614   0.472062   0.224554   0.312056  
N -5.69527  -2.16625   -0.417029  -0.89467   -0.0687423 -0.221319  
O -5.79022  -3.36649   -0.466655   0.263524  -0.537109   0.0840532 
O -6.64681  -1.41737   -0.462653   0.16       0.322911  -0.00226408
C -3.77081  -1.04989   -1.42122   -0.174392  -0.065909  -0.105755  
C -2.51457  -0.501847  -1.27482    0.0210664  0.138137  -0.250927  
C  2.8122   -0.535028   0.754455   0.334944  -0.107782  -0.0623274 
C  4.08223  -0.0397018  0.945066   0.0125229  0.0827155  0.074138  
H  7.0621    3.06249   -0.0981905  0.147312   0.215903  -0.19052   
H  6.27749   3.0631     1.45413   -0.090721   0.296403   0.756409  
H  5.31845   3.40598   -0.0163987  0.185869  -0.275823   0.214448  
H  7.82034   0.431802  -0.0521017 -0.535996   0.263468  -0.04294   
H  7.32294   0.841012   1.59963    0.683035   0.0602929  0.547099  
H  6.58591  -0.501677   0.831618  -0.189848  -0.341988  -0.33505   
H  4.19194   2.06527   -1.68884    0.256866   0.333989  -0.0774056 
H  2.02894   1.18083   -2.02142   -0.415615   0.111321  -0.273684  
H  0.647108 -1.70903   -0.493108  -0.317721   0.245839   0.358278  
H -0.505703  1.06206    0.156218   0.365575   0.561209  -0.00490462
H -2.07008  -0.905024   2.05211   -0.0538695 -0.240648  -0.259147  
H -4.30473  -1.94941    1.80605   -0.0296382 -0.0718501  0.0505794 
H -4.238    -1.08305   -2.39913   -0.0551083  0.0358225  0.210864  
H -2.02325  -0.0419136 -2.12864   -0.0721435 -0.223383   0.134403  
H  2.47451  -1.29357    1.44509   -0.260073   0.057769   0.00954796
H  4.61025  -0.358121   1.83008    0.231577  -0.0868293 -0.0791937 
36
Energy=-233.612307827 Properties=species:S:1:pos:R:3:forces:R:3
C  0.98898  -4.86284   2.98379    0.0309364  0.607326    -0.565045 
N  1.15662  -4.62426   1.55862   -0.577447  -0.660748     0.3061   
C  0.97158  -5.7553    0.679067  -0.0275812 -0.0286782   -0.0407998
C  1.1231   -3.36146   1.04648   -0.159321   0.789092    -0.173275 
C  1.99021  -2.35617   1.50876   -0.107967  -0.0855878   -0.461529 
C  1.99508  -1.11119   0.932549  -0.471451   0.185062    -0.137443 
C  1.08389  -0.741338 -0.0753457  0.172424  -0.239275     0.184798 
C  0.9951    0.56778  -0.665651   0.252352   0.468957    -0.403889 
C  1.5951    1.68384  -0.196842   0.0657326 -1.1089      -0.273697 
C  1.54898   2.99553  -0.764935  -0.468137   0.448112    -0.347914 
C  1.50584   3.25538  -2.14045   -0.284265  -0.412159    -0.122018 
C  1.42487   4.54531  -2.61156   -0.186242  -0.04918      0.192434 
C  1.37768   5.60059  -1.70066   -0.0196426 -0.114326    -0.200542 
N  1.28066   6.93218  -2.20474    0.265803   0.268216     0.202752 
O  0.604857  7.11976  -3.18461   -0.416095  -0.135719    -0.688449 
O  1.88739   7.81101  -1.63216    0.158412   0.0622228    0.440198 
C  1.37921   5.37002  -0.333957   0.326069  -0.000506963  0.281683 
C  1.46426   4.07029   0.117048   0.130869   0.277591     0.405598 
C  0.220191 -1.74235  -0.516888  -0.0559117 -0.337035    -0.109268 
C  0.237982 -3.00833   0.0231464 -0.131037   0.179621    -0.057292 
H  0.812416 -3.90706   3.47071   -0.128734   0.0549753    0.0707382
H  1.90646  -5.25595   3.37665    0.452583  -0.520289     0.428053 
H  0.149056 -5.5342    3.19262    0.146279   0.0729531   -0.09629  
H  0.294264 -5.61306  -0.182126   0.250228   0.116035     0.54078  
H  1.94748  -6.02802   0.305512   0.452089  -0.131238    -0.492983 
H  0.644401 -6.60131   1.25903   -0.412255  -0.301716     0.181497 
H  2.74282  -2.56502   2.23893    0.0868527 -0.250373     0.375662 
H  2.72231  -0.408855  1.27875    0.217822   0.34039      0.0930579
H  0.377813  0.621484 -1.57307    0.189873   0.0835271    0.467118 
H  2.21158   1.61735   0.679738  -0.0433244 -0.0667806    0.407137 
H  1.4661    2.41351  -2.82975    0.232252   0.261956     0.136522 
H  1.3728    4.74439  -3.66833    0.0300725  0.0902149   -0.0673519
H  1.35356   6.19004   0.374974  -0.105663  -0.0306366   -0.232281 
H  1.43633   3.86624   1.18454    0.0620599  0.0866424   -0.204494 
H -0.482285 -1.56202  -1.31714   -0.0606915  0.243233     0.0366838
H -0.520667 -3.69923  -0.309379   0.133057  -0.162982    -0.076251 
36
Energy=-232.64637503 Properties=species:S:1:pos:R:3:forces:R:3
C -3.24539   3.5777   -1.66208    0.472893  -0.530437    0.172348  
N -2.99381   2.22101  -1.20156   -0.97007   -0.0241516  -0.0350711 
C -3.99032   1.21513  -1.49119   -0.210401   0.418137   -0.364133  
C -1.74995   1.83004  -0.804017   0.88361   -0.0749837   0.199762  
C -1.05446   2.50858   0.211876   0.0151848 -0.536667   -0.2652    
C  0.164558  2.05861   0.65181    1.21683   -0.558418   -0.125406  
C  0.825142  0.965075  0.0595742 -0.528514  -2.73943    -1.02631   
C  2.0309    0.135311  0.321171   0.826995   2.73072     1.84143   
C  2.47347  -1.13276   0.174521  -1.3061     1.28857    -0.491927  
C  3.72102  -1.66083   0.629633   0.451363   0.174486    0.34076   
C  4.80688  -0.860558  1.00632   -0.231678   0.309035    0.153811  
C  5.97985  -1.42725   1.44841   -0.0927694 -0.249953    0.0631741 
C  6.07709  -2.81649   1.52668   -0.351183   0.365726   -0.146974  
N  7.29566  -3.39068   1.99787    0.847524  -0.351977   -0.0684853 
O  7.41818  -3.56732   3.18354   -0.231937   0.0192063   0.552982  
O  8.15485  -3.66422   1.18836   -0.144806   0.0761914  -0.302782  
C  5.00498  -3.63099   1.19768    0.0565683 -0.126167   -0.146228  
C  3.83998  -3.04309   0.753763  -0.216042  -0.309718   -0.13636   
C  0.131773  0.307853 -0.955442  -1.37512    0.211815   -0.624783  
C -1.11202   0.723637 -1.37347    0.1054    -0.0466701  -0.306059  
H -2.30052   4.01642  -1.97279    0.0890053  0.0649107  -0.16709   
H -3.60984   4.15762  -0.836545  -0.518873   0.586955    0.356766  
H -3.94722   3.60106  -2.50274    0.161268  -0.068954    0.242278  
H -4.31306   0.568376 -0.655613   0.520527   0.466225   -0.107373  
H -4.84945   1.75975  -1.85395   -0.52038    0.00589359  0.0926739 
H -3.67333   0.603594 -2.31864    0.138361  -0.659337   -0.344081  
H -1.50257   3.32013   0.744585  -0.225239   0.344326   -0.0424277 
H  0.614999  2.57367   1.47267    0.335754   0.166598    0.378131  
H  2.66113   0.87649   0.831856   0.730372  -0.725469    0.274948  
H  1.85838  -1.84488  -0.34259   -0.340992  -0.274822    0.00830658
H  4.6817    0.221002  1.01025    0.198239  -0.320627   -0.163874  
H  6.80818  -0.812043  1.75579    0.0940572  0.0302279  -0.0112309 
H  5.08301  -4.7113    1.24774    0.0517688  0.181343    0.118956  
H  2.97773  -3.6625    0.519681   0.2303     0.0634771  -0.0191714 
H  0.541763 -0.567865 -1.43651    0.117118   0.165367    0.00398975
H -1.54327   0.218424 -2.22331   -0.279025  -0.071426    0.0946486 
36
Energy=-233.18151764 Properties=species:S:1:pos:R:3:forces:R:3
C  5.37556   3.42044    -2.23091  -0.75148     0.437569    0.0471362 
N  3.93515   3.50574    -2.04803   0.432405    0.944209    0.383717  
C  3.24837   4.62536    -2.65016   0.499547   -0.24379    -0.601104  
C  3.22708   2.43521    -1.58903  -0.317553   -0.791962    0.390461  
C  3.55414   1.80055    -0.378081 -0.397009    0.115486   -0.339935  
C  2.78711   0.77175     0.106949 -0.593209   -0.435818   -0.245617  
C  1.70063   0.235662   -0.610757 -0.191182    1.48659     0.336437  
C  0.758721 -0.74716    -0.118819 -0.245271   -1.6279      0.690451  
C  0.157672 -0.825863    1.08863   1.44268     1.23518     0.190973  
C -0.560391 -1.88004     1.75191  -0.704616   -1.05341    -1.07408   
C -0.3593   -2.40475     3.03474   0.277475    0.848766    0.00890838
C -1.08225  -3.48981     3.47341  -0.0828701   0.1131     -0.240551  
C -2.03059  -4.063       2.62625   0.166669    0.0174801   0.225811  
N -2.77945  -5.18275     3.09745   0.156677   -0.186155    0.220531  
O -3.90607  -5.32421     2.69401  -0.648072    0.0471657  -0.473594  
O -2.25353  -5.93315     3.8903    0.345122   -0.0164511   0.249814  
C -2.27772  -3.53992     1.36674  -0.13176     0.0110922  -0.278055  
C -1.53997  -2.45453     0.945328 -0.493516   -0.455923   -0.279317  
C  1.39346   0.8645     -1.81623   0.114369    0.0280262  -0.227996  
C  2.12898   1.92712    -2.29004   0.129503   -0.199355   -0.150548  
H  5.58554   3.21323    -3.27722   0.178089    0.0793591  -0.375727  
H  5.75134   2.5933     -1.66058   0.217804   -0.230392    0.376956  
H  5.86751   4.35582    -1.94307  -0.0747245  -0.166703    0.0346999 
H  3.3245    5.58997    -2.1169    0.157706   -0.550536    0.147899  
H  3.6888    4.74008    -3.62953   0.195725    0.519342   -0.608082  
H  2.21252   4.3945     -2.83139  -0.394803   -0.019761    0.321741  
H  4.33517   2.17258     0.25023   0.416363    0.173075    0.00512475
H  3.04294   0.373172    1.0649   -0.00549196 -0.318357    0.373413  
H  0.673181 -1.58428    -0.825387 -0.273309    0.0949103   0.341142  
H  0.231247  0.00506488  1.76464   0.608584    0.674761    0.134535  
H  0.329959 -1.89427     3.70541  -0.0229909  -0.263165   -0.182649  
H -0.941252 -3.88178     4.46617   0.00599587 -0.096044    0.0323613 
H -3.0069   -3.99129     0.703238 -0.00318386  0.00613899  0.263382  
H -1.73947  -2.01066    -0.026848  0.0895763  -0.206486    0.185171  
H  0.549673  0.549514   -2.41222  -0.0505967  -0.221093    0.0790863 
H  1.88367   2.30061    -3.27176  -0.0526495   0.251062    0.0375052 
36
Energy=-233.375284635 Properties=species:S:1:pos:R:3:forces:R:3
C  4.15646   4.21255   -2.58187    0.332287   -0.761083  -0.639935 
N  4.42631   2.79486   -2.40018    0.078113   -0.208086  -0.449962 
C  5.73867   2.28539   -2.72664    0.0985892   0.388721  -0.0798124
C  3.59439   2.03455   -1.6334    -0.717266   -0.288149   0.562924 
C  2.21534   1.9591    -1.89547    0.292743   -0.342848   0.168773 
C  1.40357   1.13218   -1.16114    0.171043   -0.146884   0.447574 
C  1.87582   0.393163  -0.0594243  0.165976    0.0394405 -0.779212 
C  1.0677   -0.508508   0.71769   -1.05609    -0.257949   0.797644 
C -0.156279 -0.973533   0.384521   1.2147      0.192974  -1.182    
C -1.06978  -1.83346    1.08511    0.0492321  -0.338829   1.48639  
C -1.41518  -3.15925    0.794586   0.513326    0.254103  -0.491129 
C -2.27434  -3.85841    1.61034    0.121014    0.194491   0.146523 
C -2.79678  -3.23377    2.74279    0.0843588  -0.201655  -0.219294 
N -3.68078  -3.97538    3.58255    0.0818376  -0.303573   0.104929 
O -4.53356  -3.3745     4.18568   -0.405869    0.593557   0.321707 
O -3.5263   -5.17478    3.65917    0.170607   -0.315992  -0.232125 
C -2.44123  -1.93608    3.07543   -0.296139    0.315583  -0.0130281
C -1.58166  -1.25213    2.24279   -0.156522    0.133754   0.532457 
C  3.2424    0.485697   0.199095   0.164256    0.0377246  0.0321011
C  4.07402   1.27728   -0.560154   0.00433792  0.0732573  0.173216 
H  4.99759   4.65713   -3.10786   -0.0344676   0.0198618 -0.170719 
H  4.08881   4.69312   -1.62525   -0.268918    0.370382   0.570745 
H  3.24354   4.36596   -3.16741    0.118219    0.0315228  0.158726 
H  5.90659   1.19945   -2.61182   -0.605033    0.633288   0.124828 
H  5.91272   2.55134   -3.75876    0.149628   -0.138369  -0.614536 
H  6.48199   2.82626   -2.16621    0.68504     0.0692538  0.54518  
H  1.78309   2.4523    -2.73993    0.0124713   0.375354  -0.236259 
H  0.376774  1.06384   -1.44926   -0.434411   -0.0344264  0.0217862
H  1.49513  -0.754621   1.69956   -0.22296    -0.142311  -0.429348 
H -0.557294 -0.743317  -0.584518   0.138477    0.241971  -0.596437 
H -0.935655 -3.65043   -0.0505512 -0.267428    0.136336   0.109097 
H -2.52537  -4.88352    1.39763   -0.0663911  -0.0644378  0.0290343
H -2.85516  -1.44581    3.94948    0.0419176  -0.248679  -0.0422864
H -1.26669  -0.244358   2.50188   -0.128124   -0.2061    -0.0615538
H  3.70035  -0.0807325  0.996489  -0.183672   -0.0387757  0.164697 
H  5.1008    1.36513   -0.241621   0.15512    -0.0634279 -0.260697 
36
Energy=-233.352215068 Properties=species:S:1:pos:R:3:forces:R:3
C  5.20355  -3.77675    -1.37695   -0.654407  -0.487      -0.408467 
N  3.82051  -4.00437    -0.988233   0.78097   -0.907751   -0.373132 
C  3.48831  -5.32218    -0.50005   -0.138539   0.414503    0.489432 
C  2.99078  -2.94546    -0.76833   -0.411126   0.825486    0.187675 
C  2.77885  -1.96016    -1.74835   -0.353723  -0.426848    0.355017 
C  1.88446  -0.941032   -1.53992   -0.271016   0.564083    0.764217 
C  1.20622  -0.768873   -0.317921   0.925726  -0.404425    0.0787054
C  0.37517   0.334607    0.133013  -0.970273   1.05178    -0.549786 
C  0.676454  1.65077     0.181073   0.599678  -1.79863     0.0302612
C -0.16918   2.72976     0.5886    -0.892356   0.434392    0.278797 
C -0.994523  2.69323     1.71949    0.237384  -0.384177    0.089679 
C -1.84399   3.73674     2.00574    0.253607   0.196288   -0.0363084
C -1.87115   4.84408     1.15802    0.0158822 -0.257402    0.235719 
N -2.75267   5.92105     1.47376   -0.0670539  0.286214    0.306989 
O -3.37228   6.43372     0.576369  -0.165982   0.183058   -0.717709 
O -2.82981   6.27778     2.62923    0.0818299 -0.233214    0.351744 
C -1.03699   4.92381     0.0539942 -0.107094  -0.035323   -0.31646  
C -0.195881  3.86591    -0.216773   0.308071   0.2552     -0.214254 
C  1.43389  -1.7446      0.651145  -0.0856624 -0.373863   -0.0708909
C  2.2948   -2.7967      0.435345   0.0993132 -0.00257602  0.0729336
H  5.69762  -4.74122    -1.46352   -0.0106419 -0.0462718  -0.171408 
H  5.71008  -3.22714    -0.607528   0.419915   0.555319    0.350719 
H  5.26014  -3.25533    -2.33858    0.0623658 -0.0165063   0.209331 
H  4.0634   -5.66243     0.379806  -0.0153006  0.214911   -0.240269 
H  2.43924  -5.32108    -0.243636  -0.319021   0.0151553   0.252792 
H  3.5844   -6.04286    -1.29411    0.376543  -0.352287   -0.406824 
H  3.21899  -2.03963    -2.71952    0.332793  -0.117418   -0.214094 
H  1.71361  -0.260414   -2.34587   -0.124593   0.436367   -0.209575 
H -0.649099  0.00202457  0.351176   0.299035   0.344753    0.222597 
H  1.67552   1.96748    -0.0521869  0.37732   -0.0643375  -0.384738 
H -0.900467  1.85465     2.40753   -0.194629   0.134189   -0.269891 
H -2.46489   3.71731     2.88506   -0.0830226  0.0542296   0.0428215
H -1.06503   5.77921    -0.611726  -0.0454744 -0.0399911   0.231267 
H  0.487718  3.92178    -1.06029   -0.212534  -0.0113963   0.107781 
H  0.922901 -1.71818     1.60224   -0.0143043  0.256144    0.0359965
H  2.48537  -3.45881     1.26525   -0.0336792 -0.262653   -0.110669 
36
Energy=-232.899434685 Properties=species:S:1:pos:R:3:forces:R:3
C -3.55658   -4.53522   2.33439  -1.18214    1.58973    0.72849  
N -2.1642    -4.26045   2.19065  -0.143904  -2.33003    1.19968  
C -1.16082   -5.10895   2.79658  -0.228828  -0.501226  -0.773682 
C -1.79321   -3.09181   1.6104    1.33131    1.51245   -2.06354  
C -1.96759   -1.82678   2.20149   0.601796  -0.309907  -0.97565  
C -1.61904   -0.688124  1.48943   1.04579   -0.807146  -0.546353 
C -1.01208   -0.739435  0.203609 -1.01844   -0.748585   0.427113 
C -0.747707   0.384348 -0.626944  0.186873   2.58037    0.24256  
C -0.847165   1.70475  -0.241899 -0.327163  -0.871138   0.808649 
C -0.574382   2.8721   -1.03607  -0.175196   0.604589  -0.223444 
C  0.433014   2.89721  -2.03148  -0.66028   -0.236204   0.801975 
C  0.622751   3.98758  -2.8344   -0.809833   0.277948   0.682619 
C -0.257516   5.06571  -2.71598   0.0155085  0.459152   0.254878 
N -0.0995746  6.21735  -3.5788   -0.980828  -0.367979   0.166432 
O  0.890176   6.27756  -4.25098   1.28393   -0.121577  -0.548059 
O -0.990447   7.04161  -3.6463   -0.272597  -0.102365   0.507055 
C -1.2323     5.09285  -1.71154   0.0217785  0.468057   0.24156  
C -1.33633    4.05538  -0.799743 -0.248082  -0.587587  -0.921529 
C -0.824456  -2.00607  -0.376845 -0.366083   0.311622   0.664852 
C -1.16391   -3.14395   0.307616 -0.969639   0.789692   1.28998  
H -4.01141   -4.71396   1.36643  -0.101641  -0.436648  -0.391641 
H -4.00518   -3.55514   2.65699  -0.212174  -0.727906   0.102812 
H -3.89602   -5.31434   3.04286   0.781273   0.394081  -0.342954 
H -1.49898   -6.12294   3.08321  -0.141016   0.506142  -0.720234 
H -0.337862  -5.13403   2.09416   0.375411  -0.517107  -0.174215 
H -0.765654  -4.70652   3.69496   0.323641   0.788929   1.15843  
H -2.25676   -1.77833   3.23347  -0.405085   0.152425   0.0899321
H -1.61612    0.243666  1.97977  -0.354171   0.874003   0.447088 
H -0.4698     0.230563 -1.67074   0.0792829 -0.252173   0.373243 
H -1.23902    1.98289   0.767572  0.340063  -0.539152  -0.836556 
H  1.08323    2.04675  -2.11044   0.0866071 -0.179977  -0.0799383
H  1.4404     3.99812  -3.49087   0.676218   0.202734  -0.91624  
H -1.84897    6.00098  -1.62875   0.282445  -0.574788  -0.043413 
H -2.15844    4.06324  -0.068976  0.714957  -0.0234189 -0.261519 
H -0.466928  -2.02548  -1.38549   0.249258  -0.290357  -0.265911 
H -1.10642   -4.05876  -0.213659  0.200968  -0.986666  -0.102469 
36
Energy=-231.548102214 Properties=species:S:1:pos:R:3:forces:R:3
C  1.1432     3.00026    3.86609   0.815515   2.57257     1.49277  
N -0.198541   3.33478    3.49085  -0.526681  -0.631858   -0.828331 
C -1.0711     4.32419    4.08693   0.653687  -0.413385    0.557722 
C -0.737674   2.46227    2.60309  -1.64626   -0.850736   -2.96167  
C -1.05868    1.12597    2.90532  -0.500516   0.786919   -0.786155 
C -1.53878    0.296853   1.90177  -0.403762   1.45263    -0.293564 
C -1.80105    0.75779    0.581495  2.94789   -1.63791     1.1581   
C -1.79303   -0.307429  -0.464183 -0.788363  -0.255003   -1.22971  
C -1.08986   -1.40422   -0.916081 -0.161447   3.5733      1.37191  
C -1.52873   -2.07629   -2.13621  -0.130834  -1.88602     0.0740422
C -1.51922   -1.64446   -3.48519  -0.0743743  0.287285    1.82093  
C -1.76459   -2.5069    -4.51746  -0.24297   -0.812036    0.917105 
C -1.94696   -3.86114   -4.22757  -0.399208  -0.171529    0.212983 
N -2.17298   -4.80102   -5.30517   0.715438  -0.42458     0.56076  
O -2.41582   -4.35476   -6.39004  -0.375686   0.756253   -0.979736 
O -2.04577   -5.9921    -5.09841  -0.0917746  0.112433    0.581171 
C -2.00996   -4.31236   -2.90384  -0.543584  -0.452476   -0.127013 
C -1.90827   -3.42148   -1.84812   1.14736    0.0102123  -0.758668 
C -1.49437    2.09799    0.287675 -0.326288  -1.15202     0.095319 
C -1.01675    2.93399    1.2631    0.203485  -1.35828     1.4035   
H  1.16801    2.70032    4.90781   0.19735   -0.567202    0.508531 
H  1.59936    4.02866    3.87927   0.581119  -0.720916   -0.0284906
H  1.81192    2.33891    3.28332  -1.30551    0.355846   -0.141521 
H -2.1607     4.1931     3.94454   0.775617  -0.725241    0.0743513
H -0.792499   4.33725    5.13264  -0.447769   0.0749788   0.631447 
H -0.880149   5.30161    3.72173   0.45839    1.21117    -0.631792 
H -1.03509    0.812188   3.93096   0.32871   -0.249964    0.129348 
H -1.91033   -0.655077   2.15565   0.0516536 -1.09699     0.195938 
H -2.68544   -0.0643506 -1.0429   -0.0393651 -0.440434   -0.625486 
H -0.0986249 -1.675     -0.475539 -1.13924    0.00319954 -0.320912 
H -1.35896   -0.600696  -3.67793   0.186781   0.208016   -0.0487962
H -1.84183   -2.12434   -5.49075   0.0776264  0.119208   -1.13683  
H -2.22422   -5.38      -2.74241   0.181409   0.588685   -0.0494692
H -1.88333   -3.80908   -0.819002 -0.22102    0.417645   -0.619449 
H -1.59512    2.40243   -0.733473 -0.0395099  0.350387   -0.297983 
H -0.699341   3.89459    0.965756  0.0821348  0.965845    0.0796396
36
Energy=-232.184356552 Properties=species:S:1:pos:R:3:forces:R:3
C -6.33024   1.36258   -1.62106   -2.87961   -0.510971   -0.305901 
N -6.01839   0.854675  -0.318146   0.454939  -0.28354    -0.0755763
C -6.89741   0.773986   0.828942   0.267886   0.0788905  -0.436751 
C -4.6958    0.613015  -0.138144   2.47278   -1.97264     1.01096  
C -3.70954   1.61558   -0.0906126  0.0699449 -1.184       0.228937 
C -2.37509   1.25366    0.0247673 -0.370544  -1.15587     0.792373 
C -1.95373  -0.0965521  0.17886   -1.09296    0.257746   -0.445608 
C -0.612316 -0.569967   0.192663   2.38325    1.37177     0.302871 
C  0.497016  0.236965   0.333626  -0.416196   0.291802   -1.88367  
C  1.86567  -0.222852   0.0294982 -0.22106   -0.652369    1.59581  
C  2.89732   0.562564  -0.540732  -1.46304   -0.464228    0.315007 
C  4.21303   0.205001  -0.437683  -0.378021  -1.16262     0.434499 
C  4.54191  -0.920912   0.320882  -0.327676  -0.236446    0.0702247
N  5.92709  -1.30469    0.494313   0.314086   0.674137    0.757257 
O  6.52898  -1.62453   -0.490816   0.243467  -0.332505   -1.1626   
O  6.45216  -1.22448    1.5877    -0.717614  -0.0853143   0.14299  
C  3.54499  -1.74486    0.856691   0.351364  -0.538776   -0.237972 
C  2.20586  -1.47046    0.633084   0.434257   0.856034    0.439703 
C -2.94366  -1.09432    0.14729   -0.060746   0.823691   -0.175506 
C -4.26767  -0.759538   0.0315302  0.321123   1.68058    -0.47838  
H -6.84456   2.31185   -1.52038    0.0386545  0.709876   -0.211836 
H -7.14996   0.651376  -1.9179     0.382485   0.489281   -0.710914 
H -5.61426   1.42663   -2.46217    0.121856  -0.345079    1.29519  
H -6.96295  -0.205059   1.34067    0.658867   0.311882   -0.34837  
H -6.57739   1.56464    1.49508    0.0596822 -0.00550422  0.780281 
H -7.90211   0.997343   0.572236  -0.957914   0.281546   -0.646599 
H -4.02208   2.63989   -0.0270323  0.0749075  0.249358   -0.366939 
H -1.65379   2.00002    0.201864   0.658777   0.808239   -0.182655 
H -0.393585 -1.62765    0.0382025 -0.463933   0.27866     0.0783365
H  0.398521  1.34974    0.377937  -0.019533  -1.10681     0.089883 
H  2.61481   1.43199   -1.10338   -0.0257971  0.288076    0.0233028
H  4.93285   0.764174  -0.956143   0.953439   0.555833   -0.307831 
H  3.86963  -2.65392    1.38588   -0.297878   0.527407   -0.200657 
H  1.44144  -2.0874     1.12805    0.477168   0.382771   -0.487015 
H -2.60474  -2.10952    0.156388  -0.164493  -0.411535    0.15537  
H -4.95732  -1.54659   -0.0982706 -0.881925  -0.469366    0.151784 
36
Energy=-232.518497527 Properties=species:S:1:pos:R:3:forces:R:3
C -6.62565      0.936954 -0.637109   -0.6965     1.40032    1.76861  
N -6.07743     -0.278016 -0.12598    -1.5346    -0.880383  -0.807024 
C -6.88495     -1.3753    0.361986    0.378159  -0.0157354 -0.722009 
C -4.72812     -0.34231  -0.00238284  2.77683   -1.2105    -0.767196 
C -3.98931      0.366006  0.963304    0.224688  -0.87309   -0.680634 
C -2.60422      0.285306  0.955648   -0.473266  -1.27599   -0.491534 
C -1.88639     -0.552001  0.056759   -0.833767   1.71089    0.140477 
C -0.465304    -0.414625 -0.0606627   1.4213     0.242755   0.396288 
C  0.411804     0.519181  0.449546   -1.76487   -0.771528  -0.86684  
C  1.83869      0.408841  0.23911     0.61603    0.772119   0.980772 
C  2.53046     -0.28033  -0.786959   -1.22722    0.246224   1.00851  
C  3.88911     -0.199012 -0.917475   -0.12646    0.8299     0.987824 
C  4.5926       0.652647 -0.0624638  -0.257157  -0.412634   0.184632 
N  6.02499      0.777607 -0.233603    0.415021   0.0951062  1.04911  
O  6.43644      1.46641  -1.12316    -0.094367   0.437868  -1.07349  
O  6.75707      0.249542  0.580537   -0.519486  -0.257232   0.116039 
C  3.94655      1.30993   0.991305    0.704027  -0.222849   0.414018 
C  2.59407      1.11801   1.22046     0.184703   0.619653  -1.27276  
C -2.6292      -1.27086  -0.896123    0.309695   0.433966   0.693411 
C -3.99808     -1.20389  -0.908314   -0.0784468  1.43722    1.15655  
H -5.89037      1.53211  -1.16713     0.199821  -0.317475  -0.355354 
H -6.82027      1.53309   0.297029   -0.541744   0.356254  -0.656255 
H -7.56227      0.911178 -1.22556     0.576422  -0.581266   0.311523 
H -7.44674     -1.94444  -0.402967    0.562257   0.0890478 -0.101221 
H -6.21525     -2.00542   0.932716    0.0467372 -0.44753   -0.161765 
H -7.63225     -1.05225   1.04198    -0.789732   0.738531   0.814053 
H -4.5197       0.858586  1.75514    -0.0161263  0.433117  -0.0115685
H -2.06111      0.697549  1.75799     0.495334   0.68982    0.611549 
H  0.000525458 -1.21265  -0.640796   -0.0846127  0.0602543  0.144591 
H  0.0392663    1.4427    0.95775     0.410163  -1.11926   -0.278106 
H  1.96059     -0.91377  -1.43987    -0.0508826 -0.0274357 -0.252686 
H  4.3672      -0.800862 -1.63079     0.674964  -0.39359   -0.829841 
H  4.56949      1.91223   1.67029    -0.440509  -0.284257  -0.341927 
H  2.09404      1.70416   2.00554     0.283412  -0.603582  -0.41196  
H -2.07223     -1.81168  -1.63293    -0.0245923 -0.373458  -0.281689 
H -4.49939     -1.67221  -1.70912    -0.725223  -0.525244  -0.414099 
36
Energy=-231.662084369 Properties=species:S:1:pos:R:3:forces:R:3
C -4.50156   -3.9274    2.58639  -0.388941    0.126882  -1.55927  
N -3.51771   -3.01883   3.0796   -0.758896   -0.0438032  1.5442   
C -3.27711   -2.84891   4.4966   -0.461057   -0.885655  -0.148545 
C -2.96119   -2.14048   2.20849   2.21932     1.48673   -1.55349  
C -3.66147   -1.08409   1.59715   1.33877    -0.397808   0.154465 
C -3.0139    -0.287239  0.664018  1.95531     0.372955   0.0289208
C -1.63487   -0.437269  0.347616  0.764043   -2.14268    0.308572 
C -0.603338   0.034685 -0.606435 -1.65295     4.27361   -1.15342  
C -0.301102   1.38013  -0.59917  -1.6596      0.597517  -0.349228 
C  0.142916   2.22091  -1.71946   1.44017    -1.35379   -0.0797492
C  0.659826   3.51844  -1.48381  -0.811014   -0.914875  -0.0414532
C  1.40181    4.17799  -2.42404  -0.474402   -0.828267  -0.678071 
C  1.72037    3.51315  -3.61054  -0.198199   -0.187091  -0.365714 
N  2.53747    4.16785  -4.61028   0.644174   -0.673663   0.365227 
O  2.39877    5.3501   -4.74482  -0.458553    1.24986    0.0686468
O  3.37123    3.53041  -5.22358  -0.397953   -0.5683     0.113219 
C  1.18623    2.25069  -3.89465  -0.196621    0.142277  -0.575868 
C  0.314674   1.63693  -3.01021   0.941755   -0.0173308  0.692913 
C -0.934345  -1.48367   0.972778 -1.35091    -0.340864   0.580077 
C -1.55497   -2.28454   1.89576  -1.76936     0.25526   -0.123871 
H -4.06909   -4.92062   2.53891  -0.0144085  -0.570543   0.302983 
H -4.63382   -3.64793   1.5046   -0.233659   -0.203048   0.825478 
H -5.50579   -3.99185   3.04635   0.578408    0.401369   0.184417 
H -4.12278   -2.46114   5.09591  -0.123417   -0.427995  -0.427101 
H -2.94741   -3.82289   4.83417  -0.207428   -0.366762   0.734842 
H -2.48196   -2.1807    4.71206   0.845751    0.716268  -0.333564 
H -4.64523   -0.84689   1.95339  -0.313154   -0.0732161 -0.310325 
H -3.49005    0.584129  0.313761 -0.674033    0.693223  -0.647698 
H -0.29959   -0.498862 -1.50836  -0.191245   -0.394534   0.761407 
H -0.668598   2.04909   0.21776   0.323754   -0.997404  -0.310001 
H  0.412693   3.99721  -0.55537   0.124089    0.0527202  0.263683 
H  1.68188    5.17224  -2.2434    0.611035    0.990922   0.0261142
H  1.42093    1.81071  -4.87606  -0.119837    0.148466   0.605736 
H -0.0303298  0.61363  -3.21946  -0.00487578  0.811259   0.0769169
H  0.0710474 -1.65247   0.646792  0.380159   -0.251145   0.269304 
H -1.01894   -3.12013   2.25125   0.293768   -0.680545   0.750251 
36
Energy=-232.499963606 Properties=species:S:1:pos:R:3:forces:R:3
C -6.78194    0.101478   0.973894    0.280993  -0.885642  -1.72286  
N -5.79721    1.05       1.38093    -2.11257    1.00316    0.816569 
C -6.16884    2.30535    1.99728     0.107965  -0.60663    0.693544 
C -4.50569    0.834381   1.02664     2.84336   -0.451403   0.608537 
C -4.02624    0.91072   -0.294122    0.556625  -0.091224   1.09448  
C -2.6998     0.599654  -0.556509    0.580605   0.490478   1.34644  
C -1.76657    0.278892   0.468459   -1.43936   -0.169074   0.435793 
C -0.413962  -0.147478   0.334024    2.38032   -0.119103  -3.01905  
C  0.323445   0.0499188 -0.814406   -2.10871   -0.0509922 -0.209042 
C  1.62619   -0.432253  -1.22612     1.37908   -0.940896   0.648808 
C  2.73133    0.442265  -1.08399    -1.05244   -0.545951  -0.347223 
C  4.01725    0.0078589 -1.24917    -0.502235  -0.946936  -0.333605 
C  4.23838   -1.35144   -1.48297    -0.0573595 -0.219386  -0.450642 
N  5.59308   -1.84125   -1.62639    -0.523065  -0.65988    0.587285 
O  6.47813   -1.03427   -1.64925     0.708629   1.07707   -0.157655 
O  5.79608   -3.0395    -1.65089    -0.535     -0.105278  -0.159768 
C  3.16788   -2.23261   -1.67638     0.278429  -0.196344  -0.549623 
C  1.86155   -1.77259   -1.65586    -0.092376   0.456496   1.30535  
C -2.2457     0.219609   1.78885    -0.471848   0.0993719 -0.790738 
C -3.55284    0.520513   2.07046    -0.697741  -0.0945055 -1.68127  
H -6.77661   -0.750442   1.64469    -0.289141  -0.251106   0.506632 
H -6.38803   -0.322939   0.00923511 -0.653696   0.187858   0.389956 
H -7.82744    0.420863   0.803253    0.764855   0.348668   0.25144  
H -7.03486    2.26593    2.68513     0.611414  -0.505908  -0.039617 
H -5.274      2.67025    2.48452     0.0183524  0.154975   0.522516 
H -6.4379     3.04664    1.28785    -0.308494   0.804536  -1.17489  
H -4.66797    1.32066   -1.04982    -0.146796  -0.286471  -0.31271  
H -2.30679    0.791757  -1.51427     0.214291  -0.124112  -1.05835  
H  0.0909108 -0.725192   1.10975    -0.387228   0.428545   0.0490549
H -0.133176   0.52348   -1.71838    -0.074511   0.0195517  0.999163 
H  2.53071    1.47824   -0.887017   -0.0275907  0.171857   0.195506 
H  4.79633    0.709468  -1.22902     1.03823    0.496091   0.185702 
H  3.41042   -3.27729   -1.92466    -0.207578   0.57555    0.200657 
H  1.03636   -2.49579   -1.73333     0.408069   0.62031   -0.129258 
H -1.56056   -0.126454   2.53477     0.0530622  0.0892929  0.458632 
H -3.88721    0.353957   3.05655    -0.536549   0.227035   0.840249 
36
Energy=-230.523518803 Properties=species:S:1:pos:R:3:forces:R:3
C -4.09786   -3.18303   -3.64657  -2.29476   -0.263906  -2.05794   
N -4.27861   -1.80422   -3.30372  -0.625149  -0.779042   0.123076  
C -5.31089   -0.918306  -3.79717  -0.196116  -0.733915   0.625431  
C -3.26545   -1.29998   -2.55587   1.26456    1.72608    2.71976   
C -1.9652    -1.06873   -3.04163  -0.882161   0.465862   1.12029   
C -0.982907  -0.618112  -2.17151  -0.178325   0.848504   1.78706   
C -1.24719   -0.298313  -0.81054  -1.33461   -1.54263    2.50575   
C -0.660077  -0.201058   0.646051  3.22471    2.57155   -2.46536   
C -0.566912   1.01245    1.29439   0.369808  -0.301338  -2.30841   
C  0.627594   1.33647    2.09169  -1.0895    -0.435292   2.18789   
C  1.62007    2.31816    1.85166  -1.28081   -1.03786   -0.514599  
C  2.47045    2.73619    2.8374   -0.564001  -0.981026   0.579683  
C  2.2932     2.23545    4.12934   0.246479  -0.389678   0.189258  
N  3.15875    2.68948    5.19722  -1.05054   -0.0459308  0.300404  
O  4.07569    3.40333    4.90621   1.01679    0.632806  -0.634944  
O  2.89554    2.39401    6.34658  -0.312058  -0.459237  -0.125167  
C  1.35453    1.23001    4.38975   0.429566  -0.546455   0.350552  
C  0.588792   0.696111   3.36645   0.0348033  1.08418    0.230347  
C -2.55158   -0.515213  -0.333033 -0.684882  -0.212269  -1.60997   
C -3.53678   -0.962298  -1.17444   0.79083   -0.585887  -1.50207   
H -3.38867   -3.298     -4.45872   0.6264    -0.202551  -0.146704  
H -5.0908    -3.38327   -4.1363    0.630053  -0.615901   0.356829  
H -3.92162   -3.97787   -2.89732  -0.0403038  1.05641    0.173224  
H -6.32403   -1.35638   -3.87671   0.455583  -0.0771209  0.580532  
H -5.28854   -0.0505772 -3.15077  -0.365591   0.0949393  0.275482  
H -5.10883   -0.559401  -4.7747    0.531181   0.332629  -1.31812   
H -1.79326   -1.13467   -4.09853   0.27381   -0.277493  -0.0914293 
H -0.0535285 -0.311681  -2.56014   1.10123   -0.0900403 -0.391918  
H  0.119467  -0.919716   0.903421 -0.309228  -0.0791379 -0.100993  
H -1.23824    1.86419    1.02273   0.73287   -0.793502   0.0471689 
H  1.721      2.69736    0.85251  -0.0951589  0.216419  -0.178607  
H  3.24975    3.3929     2.59036   0.773174   0.827099   0.0313015 
H  1.31178    0.830257   5.41454  -0.0766117  0.268173  -0.566367  
H -0.194741  -0.0369905  3.6085    0.615942   0.341505  -0.322995  
H -2.7104    -0.372954   0.715831 -0.677271   0.066866   0.145705  
H -4.46579   -1.2132    -0.743264 -1.06072   -0.082806   0.00583745
36
Energy=-231.022186361 Properties=species:S:1:pos:R:3:forces:R:3
C  2.50448   2.26541   -3.18445   2.81167     0.758439  -0.575692 
N  2.61703   0.860503  -2.92674  -0.924086   -0.5942     0.345301 
C  3.59774  -0.062594  -3.4575   -0.237701    0.80642   -0.559645 
C  1.54143   0.345506  -2.28029  -1.51162    -1.83014    2.53031  
C  0.257561  0.237659  -2.84612   0.580559   -0.8214     0.846971 
C -0.790731 -0.237659  -2.07139   1.09805    -0.752732   0.564309 
C -0.614265 -0.702322  -0.738235 -1.04085     4.22175    0.10724  
C -1.82319  -0.488562   0.208847 -0.170378   -1.72384    0.640403 
C -2.55476   0.3734     0.998431  2.72905     0.19727   -0.0705439
C -3.41538  -0.0293078  2.12592  -0.882723   -0.921993  -1.4522   
C -3.90518   0.878782   3.09638   0.988828   -0.56769   -0.93907  
C -4.9839    0.578929   3.88126   0.290452   -1.10308   -0.494986 
C -5.66155  -0.621455   3.65514   0.0611148   0.157811   0.299014 
N -6.84971  -0.912202   4.43063   0.743416   -0.137837   0.593229 
O -7.6939   -1.59591    3.92572  -0.757364   -0.615945  -0.889219 
O -6.90719  -0.545288   5.58808   0.396346    0.546994  -0.158907 
C -5.1759   -1.56117    2.73813  -0.0940455  -0.549686   0.433297 
C -4.00041  -1.32835    2.04347  -0.756279    0.842141  -0.184288 
C  0.673397 -0.608172  -0.181846 -1.00502    -0.0200408 -0.369924 
C  1.72292  -0.139307  -0.928258 -0.94418     0.414033  -1.64101  
H  2.58799   2.44137   -4.25114  -0.337766    0.315013  -0.606031 
H  3.49472   2.6178    -2.78309  -0.639552    0.681125  -0.113213 
H  1.7163    2.9222    -2.7702    0.213655   -1.35357    0.0388833
H  3.28134  -1.11332   -3.60086  -0.553005    0.8389    -0.0893582
H  3.92878   0.395884  -4.38026   0.152516   -0.317664  -0.635952 
H  4.45885  -0.135354  -2.84235   1.02989     0.101951   0.982415 
H  0.144097  0.41534   -3.89803  -0.196967    0.362371  -0.11461  
H -1.71371  -0.450982  -2.53104  -1.06606     0.26849   -0.374031 
H -2.07816  -1.54327    0.322796 -0.627562   -0.0993074  0.593219 
H -2.30077   1.46078    1.05347  -0.155868   -0.895567  -0.442888 
H -3.37386   1.80109    3.23544   0.00151022  0.295584  -0.0769348
H -5.2514    1.24003    4.65002  -0.61664     0.623901   0.745396 
H -5.71773  -2.51595    2.65651   0.301587    0.552134  -0.0687626
H -3.68082  -2.0457     1.27326  -0.129355    0.445342   0.691989 
H  0.770165 -0.860151   0.853876  0.272677   -0.075162   0.346883 
H  2.64041   0.0147426 -0.43186   0.975703   -0.0498112  0.098403 
36
Energy=-230.945785265 Properties=species:S:1:pos:R:3:forces:R:3
C -3.50178    4.3738   -2.11845   -1.30486    2.77193    0.0626265
N -2.30314    4.57872  -1.36066   -0.182809  -0.259834   0.0772892
C -1.63905    5.83714  -1.09649   -0.502905  -0.484884   0.23594  
C -1.67762    3.42164  -1.02909    1.54021   -2.0915     2.26804  
C -1.05136    2.56898  -1.95692    0.346064   0.312977   1.23552  
C -0.503569   1.37145  -1.52001    0.235581   0.796831   1.19829  
C -0.473239   0.993193 -0.14874   -3.66788   -1.59794   -1.7746   
C -0.558254  -0.531067  0.12655    1.49346   -0.520558   1.36087  
C -1.3397    -1.66352   0.21887   -1.27674    2.63857    0.408458 
C -1.09135   -2.91836   0.933868   1.77808   -0.0519035 -0.293317 
C -1.68992   -4.11355   0.465311   0.0803905  1.39205    0.534356 
C -1.24767   -5.34372   0.866167   0.826668   0.534738   0.717143 
C -0.124924  -5.41276   1.69437    0.0847815  0.353247  -0.0458724
N  0.413542  -6.69809   2.08785   -0.12229   -0.65847   -0.867486 
O  0.247518  -7.02546   3.22817   -0.0666689  0.144535   1.23977  
O  0.925653  -7.42909   1.26263   -0.11637    0.651753  -0.285619 
C  0.459973  -4.25153   2.21328   -0.146965  -0.402047   0.708996 
C -0.0722597 -3.00472   1.92914    0.249599  -0.103922  -1.26538  
C -1.08559    1.8556    0.777423   0.399778  -0.701465  -0.703577 
C -1.63513    3.04236   0.36745    0.314611  -0.142812  -1.90219  
H -3.35223    4.70412  -3.14035   -0.0139169 -0.218197  -0.737848 
H -4.14707    5.18148  -1.67447   -0.41529   -0.681637  -0.491751 
H -4.08734    3.43503  -2.12387    1.13378    0.336997   0.550328 
H -1.96664    6.38403  -0.191899   0.0840622 -0.575863   0.0728224
H -0.579934   5.61508  -1.08078    0.240676   0.0952752  0.416017 
H -1.77943    6.53468  -1.88321   -0.335624   0.553886  -1.10425  
H -0.909222   2.91942  -2.96088   -0.243962  -0.179659  -0.305956 
H  0.0851545  0.803578 -2.18303    0.162098  -0.810281  -0.818076 
H  0.459475  -0.644029  0.503202   0.254196  -1.00058    0.214525 
H -2.43029   -1.63281  -0.0252997  0.912059   0.377347  -0.400191 
H -2.54042   -4.02894  -0.184135  -0.082466  -0.0269006 -0.261598 
H -1.78119   -6.19622   0.569154  -0.278316  -1.05631   -0.379622 
H  1.29936   -4.3771    2.91434   -0.44494    0.199935  -0.423222 
H  0.449864  -2.10429   2.2849    -0.560724  -0.516702  -0.137404 
H -1.15029    1.50941   1.78814   -0.103578   0.0965992  0.427972 
H -2.17723    3.59794   1.08116   -0.269798   0.824801   0.468998 
36
Energy=-232.387233953 Properties=species:S:1:pos:R:3:forces:R:3
C -3.56901    1.98875    -4.71909   0.235531   1.60652     1.10676   
N -3.90172    0.799289   -4.00539  -1.70431   -0.553784   -1.17515   
C -5.06782    0.00579106 -4.33021   0.166967   0.697902   -0.67428   
C -3.21081    0.509491   -2.87459   1.8686    -1.56615     1.7975    
C -3.31291    1.24219    -1.67758   0.545666  -1.07497    -0.229772  
C -2.50568    0.904254   -0.60091  -0.076044  -1.40776    -0.428617  
C -1.62325   -0.211684   -0.62016  -0.522026   0.664883   -1.0625    
C -0.683469  -0.539284    0.395764  0.307421   0.807011    2.65714   
C -0.625139   0.0415156   1.64512   0.701721   1.0768     -1.82863   
C  0.53837   -0.172738    2.52386  -0.730856  -1.18529     0.979969  
C  1.40558    0.798196    3.08203  -1.16854   -0.629574   -1.16514   
C  2.21011    0.513661    4.15037  -0.507136  -1.19918    -0.0534297 
C  2.10574   -0.744112    4.74901   0.237562   0.00881444 -0.442386  
N  2.92325   -1.03083     5.90914   0.0488272 -1.09298    -0.0794676 
O  2.70847   -0.428946    6.92238  -0.311913   1.01417     0.588141  
O  3.74192   -1.92659     5.83832  -0.144165   0.0381548  -0.570111  
C  1.29496   -1.74117     4.19372   0.781038  -0.529433    0.0747042 
C  0.58779   -1.50771     3.02584  -0.275102   0.791198    0.735496  
C -1.53607   -0.951285   -1.81259  -0.364865   0.714679    0.318332  
C -2.32232   -0.633469   -2.88929  -0.533402   1.70243     0.524796  
H -2.6144     1.87467    -5.22055   0.239107  -0.215226   -0.507742  
H -3.35411    2.74864    -3.91769  -0.268422   0.00272538 -0.720544  
H -4.29671    2.43393    -5.42369   0.0991361 -0.720172    0.560225  
H -6.0294     0.333706   -3.89144   0.312763   0.453773   -0.202731  
H -5.0925    -0.00392434 -5.41215  -0.606767   0.0465146  -0.358293  
H -4.98158   -1.00825    -4.03107   0.534814  -0.958862    0.493377  
H -4.09561    1.9703     -1.5871    0.120241   0.428171    0.0142049 
H -2.68       1.35653     0.333826 -0.0140544  0.729707    0.761033  
H  0.0907452 -1.28236     0.198711 -0.379879   0.120565   -0.180147  
H -1.29167    0.897747    1.91446   0.630945  -0.921682   -0.225083  
H  1.45137    1.76168     2.61098  -0.092543   0.259491   -0.00368697
H  2.90398    1.23259     4.46866   0.665402   0.686011    0.616906  
H  1.30962   -2.73159     4.67401  -0.116427   0.542088   -0.306333  
H -0.101296  -2.27933     2.65206   0.54433    0.541475    0.0570616 
H -0.792265  -1.72004    -1.84926   0.0481978 -0.418721   -0.210785  
H -2.13943   -1.14725    -3.79179  -0.271817  -0.459284   -0.860797  
36
Energy=-233.698322669 Properties=species:S:1:pos:R:3:forces:R:3
C -3.52108    2.61336    1.95375  -1.09292    0.426423    0.52264   
N -3.2569     1.9909     0.706307 -0.962371  -0.00405948 -0.213395  
C -4.25184    2.07833   -0.354514  0.835491   0.328706    0.0654428 
C -2.01766    1.48389    0.460769  0.805556   0.132894   -0.236768  
C -1.36195    0.623438   1.36091  -0.009434  -0.254918   -0.862187  
C -0.121935   0.0972312  1.06018  -0.313002   0.115377    0.052308  
C  0.559923   0.442897  -0.10416  -0.277347   0.605479   -0.179444  
C  1.86005   -0.0274419 -0.477783  0.4611    -0.166959   -0.148751  
C  2.65623   -0.861898   0.208048  0.18695   -0.196124    0.361009  
C  3.95357   -1.38565   -0.190803 -1.18236    0.0592959   0.186769  
C  4.39639   -1.41576   -1.50504   0.57869    0.0310994  -0.57855   
C  5.64813   -1.91649   -1.79898  -0.484009   0.0633594  -0.322275  
C  6.44141   -2.46265   -0.817149  0.40963   -0.0999536   0.171243  
N  7.76967   -2.90917   -1.13494  -0.431712   0.298635   -0.780801  
O  8.07887   -2.95157   -2.32049  -0.0434957 -0.0765264   0.640669  
O  8.50101   -3.17416   -0.211754  0.399083  -0.244409    0.241256  
C  5.97294   -2.52121    0.486167 -0.211222   0.0272794  -0.0447473 
C  4.72937   -2.01373    0.778639  0.545087   0.159604    0.80083   
C -0.0757391  1.37526   -0.947635 -0.058289  -0.226435    0.328978  
C -1.32419    1.89381   -0.689499  0.685219  -0.301979    0.0534512 
H -3.53595    3.71459    1.82782   0.0129358 -0.183877    0.0927277 
H -2.7257     2.36041    2.64042  -0.0416252 -0.0133092   0.279878  
H -4.5248     2.33777    2.38152   0.825866  -0.00757521 -0.298039  
H -4.78618    3.04764   -0.371717  0.268289  -0.506314    0.157381  
H -3.70909    1.94628   -1.29226  -0.330723   0.0705737  -0.0749831 
H -4.93462    1.24206   -0.245492 -0.435412   0.0258655   0.0243561 
H -1.89958    0.203709   2.18316  -0.173723   0.174263    0.484259  
H  0.301953  -0.610902   1.73834   0.188901  -0.257208    0.268855  
H  2.27484    0.346229  -1.39746  -0.218469   0.166633   -0.383876  
H  2.33086   -1.1667     1.18993   0.0229738 -0.189501    0.143131  
H  3.82486   -1.0517    -2.34153  -0.263221   0.180295    0.160176  
H  6.0142    -1.92121   -2.80035   0.140048   0.0600687  -0.497531  
H  6.58385   -2.97627    1.22869   0.288726  -0.194649    0.451812  
H  4.41989   -1.99839    1.8233   -0.103181  -0.110834   -0.331087  
H  0.477273   1.68383   -1.80409   0.134004   0.297758   -0.538693  
H -1.70391    2.6747    -1.3333   -0.156028  -0.18898     0.00395489
36
Energy=-232.83320829 Properties=species:S:1:pos:R:3:forces:R:3
C  0.487258   -3.96776   3.94784  -0.0651109 -1.22398    0.67459  
N -0.449444   -3.5384    2.97229  -0.422847  -1.12324   -0.0230275
C -1.85129    -3.91854   3.09118   0.485307   0.655763   0.534208 
C -0.0567686  -2.64147   2.02656   0.241386   0.914324  -0.495282 
C  1.10854    -2.8169    1.25723  -1.04126    0.0565823 -0.388126 
C  1.45426    -1.90599   0.279637 -0.0143438  0.398104  -0.019328 
C  0.710959   -0.749111  0.057729  0.158866   0.700174   1.93178  
C  1.06681     0.471389 -0.674364  0.418955  -0.051223  -1.69143  
C  2.10643     1.31976  -0.670414 -0.457236  -0.446014   1.31669  
C  2.43337     2.39377  -1.60233  -0.52877   -0.898814  -0.483105 
C  1.49393     3.16729  -2.26816  -0.137339   0.273896  -0.211498 
C  1.904       4.09885  -3.19984  -0.204099  -0.0409499 -0.196973 
C  3.23044     4.22295  -3.54149   0.375097  -0.0894183  0.301252 
N  3.64876     5.25604  -4.44844  -0.532834  -0.0398688 -1.08933  
O  3.27207     5.15422  -5.61062   0.266064   0.120629   0.812089 
O  4.30303     6.16749  -4.00286   0.196998  -0.0371585  0.0369878
C  4.16932     3.39269  -2.94929  -0.220201   0.182384  -0.0384978
C  3.76003     2.47142  -2.01479   0.694891   0.268669   0.612493 
C -0.400654   -0.548965  0.899789  0.264803  -0.434821  -0.285802 
C -0.787328   -1.45346   1.86235   0.256296   0.101026  -0.402597 
H  0.00406984 -3.99222   4.94519   0.183736   0.0765945 -0.31427  
H  1.30558    -3.26264   3.98374   0.298525  -0.0452019  0.0115669
H  0.863593   -5.01176   3.7612   -0.0605545  0.67953    0.0738674
H -1.99623    -4.90905   3.56367   0.313291   0.531558  -0.407975 
H -2.30328    -3.14768   3.71796  -0.627613  -0.175839   0.275638 
H -2.31648    -3.86549   2.1123   -0.0230997 -0.234632  -0.0651644
H  1.62143    -3.75389   1.2745    0.31448   -0.241491   0.356997 
H  2.30464    -2.12084  -0.330054  0.431876   0.0479173 -0.256426 
H  0.375222    0.600914 -1.48825  -0.372211   0.236919  -0.507176 
H  2.75877     1.30458   0.188114  0.49663   -0.377042   0.0312798
H  0.432855    3.10565  -2.09719  -0.0191498 -0.189598   0.347712 
H  1.19667     4.72035  -3.70004  -0.431218   0.288664  -0.157122 
H  5.18687     3.47756  -3.24764   0.578278  -0.0295724 -0.0523532
H  4.52745     1.88871  -1.50601  -0.322254  -0.0544286 -0.203242 
H -0.927998    0.367056  0.768006 -0.416278   0.465596   0.110418 
H -1.59272    -1.1851    2.53152  -0.0790601 -0.265037  -0.138844 
36
Energy=-233.108053625 Properties=species:S:1:pos:R:3:forces:R:3
C  1.4382      4.50915    3.45489  -0.0702774  1.07823    0.61577   
N  0.991317    3.19622    3.75473   0.168536  -0.366178   1.3805    
C  0.290442    2.91331    5.00141  -0.0307929  0.987101  -0.52914   
C  1.07428     2.22383    2.80571  -0.135039  -0.479677  -0.934779  
C  2.25704     1.96945    2.08672  -0.513681  -0.800095   0.539531  
C  2.31523     0.948798   1.15943  -0.180178   0.0518602 -0.136085  
C  1.19945     0.175833   0.846937 -0.845353   1.29022   -0.408174  
C  1.02926    -0.730683  -0.276923  0.651992  -1.19159   -0.121098  
C  1.41754    -0.674698  -1.56015  -0.337341   0.91892    0.178912  
C  1.36595    -1.71793   -2.5765    0.322185  -0.0205802  1.08441   
C  0.540717   -2.83031   -2.50029  -0.254131  -0.491211  -0.176198  
C  0.606506   -3.80502   -3.47477  -0.0652831 -0.129245   0.396991  
C  1.53554    -3.73412   -4.48642  -0.0424667  0.200703  -0.343442  
N  1.50773    -4.72229   -5.52956   0.659036   0.515212  -0.689311  
O  1.58563    -4.31822   -6.68437  -0.0808218 -0.253645   0.764912  
O  1.46994    -5.88177   -5.1956   -0.294944  -0.324046   0.0164036 
C  2.427      -2.67322   -4.52259  -0.196534  -0.0792001  0.00590776
C  2.35403    -1.69854   -3.55603   0.0869646  0.639389  -0.74421   
C  0.00309074  0.506603   1.51337   0.523628  -0.0959964  0.126073  
C -0.0785398   1.49827    2.4642    0.306217  -0.362597  -0.452224  
H  0.612415    5.08998    2.99718   0.178025   0.0102025  0.0142814 
H  2.24395     4.44081    2.73779   0.233677   0.251006  -0.0337598 
H  1.75722     5.08991    4.36446  -0.0598429 -0.696034  -0.741595  
H  0.898406    2.38049    5.75762  -0.158505   0.127754  -0.522346  
H  0.0164793   3.89813    5.38412  -0.103264  -0.175272   0.373686  
H -0.625985    2.38012    4.77055  -0.0135132 -0.238413   0.357078  
H  3.17511     2.41959    2.39629   0.235894   0.451704  -0.033671  
H  3.25511     0.744157   0.694901  0.349979  -0.121227  -0.322627  
H  0.61561    -1.67395    0.033928 -0.276537  -0.423256   0.164938  
H  1.72728     0.283553  -1.94573   0.523045   0.156119   0.00741876
H -0.183651   -2.9904    -1.72017  -0.053458   0.355023   0.131478  
H -0.0400545  -4.6523    -3.44565  -0.390296  -0.366252   0.0624715 
H  3.16134    -2.64894   -5.29187   0.400534   0.115552  -0.396782  
H  3.01166    -0.835308  -3.65453  -0.0877679 -0.275695   0.250834  
H -0.860849   -0.0455025  1.22468  -0.603178  -0.171577  -0.0330543 
H -1.05023     1.75638    2.86126   0.153492  -0.0872071  0.146895  
36
Energy=-233.543497151 Properties=species:S:1:pos:R:3:forces:R:3
C -0.563855  -2.30406   -4.90887  -0.338509    0.818995  -0.30793   
N  0.205112  -2.87175   -3.85975   0.116753   -0.947924   0.0979388 
C  0.806726  -4.187     -4.04175  -0.00206291  0.843912  -0.745228  
C  0.522905  -2.13398   -2.76076   0.436042    0.754632   0.499939  
C -0.442185  -1.42188   -2.02449   0.591273   -0.582147   0.468123  
C -0.0888396 -0.716307  -0.892114 -0.0218979  -0.0290647 -0.242508  
C  1.23477   -0.62178   -0.468771  0.383066    0.271069  -0.928716  
C  1.71489    0.210165   0.600398  0.0306422  -0.175386   0.875545  
C  1.12677    1.26658    1.18236  -0.366691    0.0662207 -0.104528  
C  1.55015    1.97717    2.37924  -0.474667   -0.537498  -0.70082   
C  2.30599    1.40084    3.38956   0.536735   -0.0139893  0.505903  
C  2.68801    2.15518    4.47998   0.0297681  -0.4586    -0.104774  
C  2.26568    3.45604    4.62479   0.183248    0.281326   0.114477  
N  2.74026    4.23592    5.73443   0.64048    -0.35041   -0.239353  
O  3.84384    3.95864    6.19068  -0.727671    0.0635107 -0.160541  
O  2.03484    5.14008    6.11157  -0.174149    0.395533   0.269526  
C  1.43477    4.01554    3.66663  -0.135315   -0.20032    0.0839457 
C  1.06258    3.26539    2.57654   0.0466222   0.868909  -0.325161  
C  2.19562   -1.26783   -1.27139  -0.412229   -0.074772   0.174044  
C  1.87059   -2.00343   -2.38825  -0.0328458   0.440576   0.563611  
H -0.927153  -1.3082    -4.58474   0.153174   -0.518097  -0.16494   
H -1.42146   -2.93644   -5.08986  -0.370091   -0.138237  -0.496273  
H  0.0138802 -2.12811   -5.85843  -0.2792     -0.396855   0.679309  
H  0.0995445 -5.02743   -3.9041    0.198133    0.502505   0.0762518 
H  1.16676   -4.18052   -5.07215   0.107624   -0.503596  -0.147042  
H  1.66936   -4.27336   -3.38919  -0.183834   -0.274006   0.139358  
H -1.48128   -1.58823   -2.20866  -0.351261    0.136687  -0.385714  
H -0.866774  -0.255441  -0.323384 -0.272041    0.246194   0.278904  
H  2.65423   -0.0852624  1.03379   0.356116   -0.251373  -0.0114713 
H  0.245712   1.6698     0.709084 -0.230912    0.0899991  0.00705208
H  2.64256    0.378313   3.38124  -0.0850669  -0.113423  -0.348387  
H  3.29216    1.73487    5.25142   0.330129   -0.257745   0.318184  
H  1.08935    5.0116     3.80868  -0.187569    0.547212  -0.00213189
H  0.476862   3.75508    1.79906   0.0286609  -0.282641   0.208573  
H  3.21172   -1.13962   -0.978695  0.625721   -0.0401997 -0.01583   
H  2.67007   -2.38917   -3.00509  -0.148175   -0.180996   0.0706653 
36
Energy=-233.106421402 Properties=species:S:1:pos:R:3:forces:R:3
C  2.95543    -0.853713     5.50549   0.702693   -0.428009   0.818452  
N  2.56972     0.253865     4.70676  -0.554982    0.783653   1.62549   
C  2.65782     1.59522      5.26927   0.748487   -0.349748  -0.545829  
C  2.27821     0.0715845    3.38961   0.183205   -0.230099  -0.922763  
C  1.38861    -0.923672     2.94389   0.131102    0.905563  -0.189292  
C  1.08674    -1.0534       1.60337  -0.0672937   0.295737  -0.330829  
C  1.69335    -0.258623     0.633597  0.148262    1.20446    0.674643  
C  1.4102     -0.0841061   -0.785329 -0.464812   -1.41409   -0.885046  
C  0.236922   -0.000935177 -1.43113   0.104808    0.131715   0.843425  
C -0.00584122  0.0149074   -2.86644  -0.00495236  0.328299   0.519995  
C  0.7274      0.758189    -3.77972   0.304878    0.041391  -0.445572  
C  0.453886    0.65665     -5.12838   0.215242    0.217852   0.111362  
C -0.590824   -0.113373    -5.58359   0.0107245  -0.459972  -0.138198  
N -0.78932    -0.280018    -6.99716  -1.10211     0.42963    0.0957515 
O -1.95176    -0.334953    -7.38272   0.662297   -0.212583   0.137906  
O  0.185236   -0.301542    -7.70928   0.203862   -0.0333512 -0.137564  
C -1.38849    -0.789746    -4.67377   0.003367    0.274905  -0.00254791
C -1.10893    -0.694531    -3.33127  -0.310185   -0.763869   0.0108579 
C  2.64751     0.670231     1.0936   -0.139027   -0.515155   0.216579  
C  2.94718     0.843182     2.42568  -0.122356   -0.355302  -0.436087  
H  3.93921    -1.23338      5.1637   -0.16428    -0.0693476  0.136558  
H  2.22397    -1.63852      5.37448  -0.081954   -0.440203   0.331712  
H  3.08337    -0.600642     6.59452  -0.409541   -0.118513  -1.08194   
H  2.80002     1.5966       6.36706  -0.231927   -0.184954  -0.753873  
H  3.5241      2.05525      4.7904    0.174116    0.566558   0.363162  
H  1.77794     2.15781      4.97477  -0.183774    0.125389   0.195081  
H  0.78066    -1.44819      3.64858   0.078163   -0.427263   0.308685  
H  0.348397   -1.77193      1.32123  -0.310299   -0.315201  -0.221792  
H  2.26412    -0.270715    -1.4126    0.5094      0.388133  -0.193179  
H -0.657596    0.0668192   -0.832716 -0.255601   -0.083726   0.125832  
H  1.53215     1.42019     -3.50946   0.0665743  -0.0945754  0.391506  
H  1.02636     1.20004     -5.84516   0.362294    0.261073  -0.291567  
H -2.21291    -1.35471     -5.03817  -0.431842   -0.358051  -0.128957  
H -1.70013    -1.30036     -2.64513   0.133077    0.328589  -0.0605451 
H  3.15387     1.23093      0.342753  0.35203     0.466859  -0.2588    
H  3.75756     1.507        2.6923   -0.259643    0.104202   0.117384  
36
Energy=-231.472129161 Properties=species:S:1:pos:R:3:forces:R:3
C -2.71035  -1.25864  -4.2475   -0.781386   0.500696   -0.623185 
N -1.32413  -1.38315  -3.97092   0.962242  -0.118953   -1.0407   
C -0.383775 -1.62581  -5.05797  -0.415504  -0.051742    0.287247 
C -0.845502 -1.07993  -2.73316   0.104012   0.616387    0.815214 
C -1.4134   -1.60084  -1.55557   0.971349   0.207856   -0.332532 
C -0.876556 -1.30239  -0.319568  0.601119   0.421932    0.883395 
C  0.198146 -0.427813 -0.17733   3.45305    1.55771    -1.7807   
C  1.1994    0.206997  0.793751 -2.53346   -1.87165     3.08333  
C  2.49825   0.435228  1.04169   1.02352   -0.182782   -2.28322  
C  3.28      0.936514  2.18151  -1.98034   -0.782875    0.36709  
C  4.5302    1.53308   2.25431   0.0491009  0.0130167  -0.397071 
C  5.02722   1.94462   3.47399   0.112053  -0.102592   -0.0395743
C  4.33666   1.7031    4.63862  -0.518751   0.0577698  -0.0620676
N  4.82557   2.22214   5.88626   0.888184  -0.685479    0.641319 
O  5.44927   1.44131   6.59636  -0.561976   0.56345    -0.402595 
O  4.63228   3.3883    6.13132  -0.0785055  0.0283157  -0.0164456
C  3.12784   1.0265    4.58866   0.296195  -0.0317243   0.093019 
C  2.63003   0.625249  3.37181  -0.525052   0.476371    0.988386 
C  0.693494  0.151997 -1.36192  -0.791232  -0.570996   -1.31921  
C  0.198836 -0.149156 -2.61043  -0.0972758  0.24626     0.478815 
H -3.06067  -0.255879 -3.93044  -0.0441468 -0.260572   -0.0581107
H -3.24005  -2.00236  -3.66919  -0.565536  -0.262551   -0.0871254
H -2.96411  -1.34316  -5.3406    0.431507  -0.176821    1.0741   
H  0.606327 -1.14666  -4.93355  -0.733031  -0.219051   -0.0209116
H -0.260223 -2.70958  -5.09751   0.375263  -0.162382   -0.243973 
H -0.871685 -1.31359  -5.97552   0.299111   0.176386   -0.248234 
H -2.12818  -2.39261  -1.61467  -0.492399  -0.00218149 -0.0464799
H -1.29358  -1.78183   0.539071 -0.164452  -0.224178    0.463241 
H  0.548612  0.302904  1.64507  -0.0844896  0.790376    1.15793  
H  3.1998    0.235529  0.247459  0.1232    -0.120891   -0.773024 
H  5.15867   1.7204    1.40058  -0.218046  -0.0151732  -0.337244 
H  5.97418   2.42963   3.54342   0.443226   0.266676   -0.139538 
H  2.62117   0.817709  5.50043  -0.369661  -0.142481    0.448035 
H  1.6408    0.168721  3.35328   0.457484  -0.0139398  -0.0272907
H  1.47318   0.867647 -1.24156   0.352592   0.332628   -0.419897 
H  0.566413  0.407212 -3.4612    0.0120444 -0.256816   -0.0819934
36
Energy=-232.862708395 Properties=species:S:1:pos:R:3:forces:R:3
C  6.98197   0.0309089  0.351306  1.27465     0.475099  -0.177252  
N  6.05635  -0.145217  -0.70966   0.156803   -0.3427    -0.673738  
C  6.5147   -0.517142  -2.0424   -0.0442668   0.346185   0.494322  
C  4.7243   -0.170222  -0.430205 -0.910768   -0.361179   0.328333  
C  4.09671   0.822565   0.34509  -0.215571   -0.349187  -0.779303  
C  2.73628   0.785489   0.574906 -0.111214   -0.0373373 -0.206874  
C  1.94147  -0.260651   0.112345  0.507311   -0.245851  -0.785234  
C  0.503909 -0.38502    0.155039 -1.11656     0.239189   1.11913   
C -0.414991  0.591937   0.196825  0.0333124   2.54283   -0.0619067 
C -1.87759   0.677355   0.339028  1.25396    -2.09792    0.501467  
C -2.74133   1.75733    0.447662  0.252179    0.316782  -0.160886  
C -4.09681   1.54359    0.592522  0.121999    0.106087   0.203147  
C -4.60492   0.271028   0.710683  0.155004   -0.115475  -0.32896   
N -6.02943   0.0923133  0.774482 -0.450588   -0.847479  -0.552803  
O -6.58633  -0.355655  -0.221573  0.486731    0.4153     0.751027  
O -6.56975   0.342199   1.8247   -0.202925    0.234287   0.086326  
C -3.74196  -0.813669   0.694877 -0.181757    0.0746999  0.00740711
C -2.39288  -0.599231   0.541472 -0.985498   -0.869722  -0.411609  
C  2.60537  -1.2895    -0.584439  0.143784    0.296143   0.374664  
C  3.9546   -1.26532   -0.854902 -0.610347    0.104873   0.378803  
H  7.79406  -0.719017   0.268193 -0.269828    0.206311   0.0976471 
H  6.47134  -0.123697   1.29125   0.00692978  0.168092   0.2529    
H  7.48656   1.03652    0.328167 -0.416529   -0.563753   0.141737  
H  5.92158  -1.31351   -2.53166   0.394638    0.440534   0.42723   
H  6.45687   0.396112  -2.63739   0.0172377  -0.0743224 -0.436219  
H  7.56126  -0.789432  -1.95299   0.0539028  -0.285935  -0.209129  
H  4.62243   1.72077    0.586259  0.404348    0.108041   0.384804  
H  2.29301   1.60097    1.10361  -0.265638    0.296427   0.259203  
H  0.126285 -1.37495    0.341884  0.261085   -0.526832  -0.405671  
H -0.063763  1.60949    0.133055  0.683342    0.380632  -0.22594   
H -2.42659   2.78618    0.411092  0.377711    0.0260969 -0.156506  
H -4.77684   2.36279    0.649589 -0.205066    0.492571  -0.0261926 
H -4.14586  -1.78974    0.820488 -0.146535   -0.585615   0.0258368 
H -1.74695  -1.47207    0.450519 -0.304196    0.357915   0.212374  
H  2.00385  -2.11712   -0.880689 -0.167754   -0.540075  -0.30402   
H  4.40724  -2.135     -1.31013   0.0201244   0.215289  -0.144113  
36
Energy=-233.040521417 Properties=species:S:1:pos:R:3:forces:R:3
C  3.55234  -3.68935   -3.90018    0.470977  -0.445057    0.657859  
N  2.68418  -2.56653   -3.90114   -0.339849   0.7365     -0.480941  
C  2.00338  -2.17423   -5.12917    0.491258  -0.471244    0.227076  
C  2.3143   -1.98161   -2.72891   -0.415849  -0.0199019   1.16205   
C  3.24944  -1.58597   -1.75445   -0.801683   0.38294    -0.412917  
C  2.84007  -0.959781  -0.594592  -0.414534   0.364144    0.207919  
C  1.49281  -0.753675  -0.307324  -0.616853   0.353601   -1.41957   
C  0.796205  0.0378924  0.710613   0.955905   0.200473    1.7882    
C  0.960912  1.30597    1.11732    0.223881  -0.544278   -1.18796   
C  0.352681  1.99914    2.24591    0.0368663 -0.0373476  -0.236335  
C -1.00624   2.21022    2.42754   -0.361289  -0.110505    0.214769  
C -1.46176   2.81064    3.58339   -0.197083   0.143857   -0.335595  
C -0.583274  3.27858    4.53253    0.193802   0.02826     0.270956  
N -1.08104   3.83096    5.76206   -0.841877   0.0404831  -0.404953  
O -2.23826   4.23565    5.76514    0.719296  -0.19302     0.0890466 
O -0.340381  3.82367    6.71533    0.160743   0.166625    0.292854  
C  0.781103  3.15529    4.32086   -0.126042   0.0221215  -0.119811  
C  1.23281   2.54882    3.17296    0.604237  -0.243856    0.508383  
C  0.570098 -1.23833   -1.25522    0.55576   -0.178263    0.0851328 
C  0.9487   -1.83928   -2.43407    0.077065   0.0224427   0.597092  
H  4.25872  -3.58659   -3.05209   -0.290169  -0.111341   -0.456969  
H  4.12207  -3.69302   -4.81862    0.168868  -0.276846   -0.276564  
H  3.02802  -4.67339   -3.74801    0.177602   0.649158   -0.330429  
H  1.27122  -1.35143   -5.01823    0.555376  -0.643551    0.222867  
H  2.80201  -1.86102   -5.80406   -0.12106    0.208888   -0.343706  
H  1.54829  -3.06714   -5.54515   -0.469168  -0.0118257  -0.330315  
H  4.29127  -1.57432   -1.99058    0.387865  -0.368069   -0.00280728
H  3.59072  -0.609007   0.0795862  0.276612   0.187005    0.373538  
H  0.237565 -0.588335   1.38384   -0.67699   -0.218557    0.035278  
H  1.61259   1.93601    0.533178   0.291083   0.161196   -0.10706   
H -1.76119   1.91767    1.71805    0.204404  -0.288668   -0.243227  
H -2.50484   2.95498    3.75047   -0.524219   0.00377281  0.0422859 
H  1.44879   3.55144    5.04812    0.418793   0.146717    0.367212  
H  2.30617   2.3919     3.07001   -0.296986   0.129793   -0.184637  
H -0.459099 -1.13474   -1.0011    -0.63777    0.0265896  -0.0814863 
H  0.183763 -2.26972   -3.06498    0.161028   0.187766   -0.187224  
36
Energy=-232.961647832 Properties=species:S:1:pos:R:3:forces:R:3
C  5.19937  -1.85485      3.54724    0.586466   0.973963   1.10975   
N  5.30911  -1.61007      2.15358    0.258897   0.129134  -0.519567  
C  6.46645  -2.08903      1.40809   -0.315548   0.180219   0.454694  
C  4.22899  -1.13275      1.4764    -0.925142  -0.100796  -0.396992  
C  3.51168   0.000876661  1.90177    0.327732  -0.0223145 -0.956283  
C  2.44525   0.479359     1.16778    0.0365689 -0.16288    0.137563  
C  1.99234  -0.169627     0.0215759 -0.234291  -1.07435    0.593954  
C  0.775344  0.117834    -0.6983    -0.466925   0.915672  -0.873976  
C -0.377611  0.660815    -0.278258  -1.049      0.738025   2.32482   
C -1.59758   1.19604     -0.904469   1.65763   -1.70555   -1.22927   
C -2.80025   1.63797     -0.372966  -0.0270607  0.115941   0.40612   
C -3.80437   2.07654     -1.21165    0.0163155 -0.254748   0.328111  
C -3.66533   2.01093     -2.57837    0.0593819  0.335963  -0.274348  
N -4.69652   2.56431     -3.41254    0.668392  -0.209395  -0.853339  
O -4.3377    3.14519     -4.43075   -0.2343    -0.300695   0.613864  
O -5.84216   2.36825     -3.08634   -0.408019   0.207236   0.181754  
C -2.5034    1.48645     -3.12276    0.0323917  0.0451485 -0.00233324
C -1.50059   1.05836     -2.2857    -0.198675   0.707984  -1.33801   
C  2.66864  -1.35278     -0.335604   0.120636   0.453574   0.118163  
C  3.75345  -1.83768      0.35882   -0.575682   0.421683  -0.211824  
H  6.16974  -1.62282      4.03028   -0.322713  -0.130168  -0.0190537 
H  4.97568  -2.89841      3.71773   -0.263649  -0.420731   0.342838  
H  4.43905  -1.19334      4.04794    0.576147  -0.752818  -0.696181  
H  6.22674  -2.58885      0.449926   0.0745954  0.232844   0.693348  
H  7.07612  -1.20477      1.21373    0.265102  -0.046265  -0.306633  
H  7.02574  -2.73809      2.07394    0.102764  -0.289518  -0.208828  
H  3.90865   0.622587     2.67456    0.0482452 -0.0185053  0.517474  
H  1.98047   1.38617      1.48827   -0.303072   0.355562   0.0871044 
H  0.839421 -0.0536663   -1.75847    0.308247  -0.268963  -0.356496  
H -0.532255  0.740724     0.785956   0.523705   0.0867984  0.689431  
H -3.01292   1.68118      0.681461   0.351109  -0.0299141  0.220243  
H -4.72408   2.44516     -0.817897  -0.388839   0.197575   0.289133  
H -2.42353   1.4114      -4.18088    0.10287   -0.0245233 -0.586116  
H -0.567008  0.726994    -2.73953   -0.478892  -0.0113796  0.158397  
H  2.27864  -1.8787      -1.17576   -0.0733407 -0.460137  -0.426946  
H  4.1586   -2.80032      0.0801849  0.147955   0.18633   -0.0105759 
36
Energy=-233.125037526 Properties=species:S:1:pos:R:3:forces:R:3
C -0.810388  4.45876   3.05172   -0.532277     0.670466    0.815508 
N  0.490026  4.15171   2.57416    0.330579     1.65658    -0.471392 
C  1.60767   5.01396   2.93638   -0.354347    -0.756754    0.649894 
C  0.708895  2.98009   1.91654    0.0138803   -0.877406   -0.0335897
C -0.098372  2.55303   0.845779   0.903608    -0.0979514  -0.101003 
C  0.177739  1.37768   0.176983  -0.0156494    0.306815    0.122165 
C  1.21544   0.535554  0.569544   0.137928     0.268833    0.628935 
C  1.58192  -0.696621 -0.0631609 -0.063207    -1.09002    -0.453247 
C  1.07284  -1.21643  -1.19064   -1.40586      0.665801   -1.92716  
C  1.34242  -2.39723  -2.02472    0.414479     0.130279    2.29403  
C  1.01538  -2.69769  -3.33887   -0.158323     0.264046   -0.247295 
C  1.42069  -3.89447  -3.89333   -0.403314     0.159417    0.0259331
C  2.08061  -4.83709  -3.13997    0.407309    -0.0613953   0.0155757
N  2.56477  -6.02869  -3.78111    0.588271    -0.273972    0.875732 
O  3.69486  -6.40144  -3.48636   -0.693331     0.244686   -0.209817 
O  1.80614  -6.6115   -4.51743   -0.0817174   -0.0799197  -0.459514 
C  2.3335   -4.58653  -1.80027    0.031235    -0.0230877  -0.0650682
C  1.93692  -3.39002  -1.25198    1.10504     -0.866066    0.126472 
C  1.9542    0.938383  1.69949   -0.339213     0.0367569  -0.300506 
C  1.72189   2.11871   2.36809   -0.0805954   -0.46933    -0.346538 
H -1.00548   3.89933   3.98861   -0.098538     0.117101   -0.133728 
H -1.52972   4.14132   2.31015   -0.412448     0.138918   -0.0183572
H -0.948535  5.54609   3.30671    0.235594    -0.930099   -0.511587 
H  1.31663   6.07401   3.06665   -0.000214227 -0.700788   -0.262132 
H  1.97598   4.61938   3.88509    0.434466     0.461467    0.35849  
H  2.39649   4.89872   2.20024    0.00443319   0.19863    -0.129066 
H -0.799561  3.22835   0.40579   -0.489789     0.173917    0.111171 
H -0.415512  1.1336   -0.677129  -0.241747    -0.140151   -0.322703 
H  2.30037  -1.318     0.442007   0.527887     0.293345    0.27871  
H  0.264916 -0.68256  -1.66507   -0.183729     0.71149    -0.106302 
H  0.463279 -2.03947  -3.98759    0.0170248    0.392278    0.150453 
H  1.20131  -4.12849  -4.91014   -0.122073     0.00642063 -0.509989 
H  2.81524  -5.3383   -1.22198    0.299462    -0.368155    0.358662 
H  2.22016  -3.18559  -0.219839  -0.32229     -0.176902   -0.341443 
H  2.70493   0.260447  2.03317    0.491195    -0.225247    0.340044 
H  2.26651   2.31239   3.28151    0.0562728    0.24       -0.20134  
36
Energy=-233.37538276 Properties=species:S:1:pos:R:3:forces:R:3
C  6.03834   2.76969    0.911652   -0.111978   0.750185    0.636571 
N  5.86847   1.40523    0.464525    2.73309    1.19706     0.131591 
C  6.88501   1.18254   -0.535171   -0.553082  -1.09911    -0.261038 
C  4.63061   0.912096   0.338342   -1.78361    0.575528   -0.282745 
C  3.53004   1.78153    0.17175    -0.442326  -0.69722    -0.47383  
C  2.2642    1.25546    0.0819761  -0.404902  -0.060343   -0.199877 
C  2.01694  -0.12635    0.138525    0.240672   0.229601    0.550737 
C  0.720421 -0.731561   0.0697065  -1.14015    1.18838    -0.21897  
C -0.481883 -0.0735295 -0.00110137  1.0418    -0.732784   -0.12336  
C -1.78028  -0.682732  -0.149918   -0.143884   0.146277    0.361161 
C -2.03838  -2.05977   -0.069224   -0.0150945 -0.0399098  -0.406374 
C -3.31736  -2.53618   -0.274495    0.217403   0.63499     0.0977894
C -4.34223  -1.64726   -0.530437   -1.17357    0.431542   -0.088787 
N -5.71931  -2.10301   -0.675783    1.25597   -0.811559    0.335864 
O -5.959    -3.27953   -0.47752     0.184161  -0.0140206  -0.0252915
O -6.54273  -1.28282   -0.959338   -0.909419   0.823495   -0.338078 
C -4.14533  -0.261825  -0.584985    0.531754  -0.575762    0.545374 
C -2.87957   0.189351  -0.322989    0.638788   0.444583   -0.484483 
C  3.13074  -0.946074   0.384543   -0.924058   0.0186588  -0.484609 
C  4.38367  -0.450152   0.442524    1.447     -0.279311    0.571654 
H  6.4967    2.82815    1.90784     0.0724156 -0.323141   -0.102961 
H  5.04481   3.17862    1.00601     0.107616   0.659364    0.269978 
H  6.66259   3.41845    0.255193   -0.556067  -0.528676    0.208988 
H  7.85382   1.1011    -0.0971539   0.715643  -0.088066    0.457056 
H  6.6914    0.290656  -1.12448    -0.0863761 -0.20434     0.0357458
H  6.87176   2.03262   -1.18753     0.190601   0.420924   -0.812033 
H  3.65153   2.83431   -0.0499238  -0.0582599 -0.170766    0.200882 
H  1.42746   1.92184   -0.0869099   0.105011   0.00146539 -0.0180545
H  0.742905 -1.79079    0.033339   -0.109728  -0.755954    0.064471 
H -0.470103  1.00641   -0.0232214  -0.0593955 -0.00379139  0.0913044
H -1.24691  -2.77934    0.073477    0.0628674  0.1334      0.112536 
H -3.56301  -3.563     -0.217795   -0.0436018 -0.813782    0.0341593
H -4.97539   0.398458  -0.714349   -0.219424   0.162692   -0.15763  
H -2.64327   1.25513   -0.358104   -0.27964   -0.284662    0.0708493
H  3.00927  -1.99564    0.486447   -0.270748  -0.693698    0.0863161
H  5.21105  -1.12005    0.712364   -0.259475   0.358745   -0.384906 
36
Energy=-232.769664579 Properties=species:S:1:pos:R:3:forces:R:3
C  0.642523 -5.36198  -1.91858   0.656818   -0.229181  -0.549983   
N  0.010099 -4.58105  -0.878757 -0.807205   -3.22475   -1.56482    
C -1.40333  -4.85658  -0.976734 -0.299039    0.0372753  0.962792   
C  0.473563 -3.34739  -0.644945  1.05004     1.86535   -0.775681   
C  1.193    -2.65457  -1.64362  -0.490656    0.251018   0.434405   
C  1.69186  -1.40443  -1.36896   0.0969853   0.853397   0.321608   
C  1.50507  -0.774988 -0.126928 -1.032      -1.56441   -0.41244    
C  1.96813   0.557557  0.142395 -0.754218    2.97707    0.235857   
C  1.26771   1.73779   0.141006  0.641389   -2.23357   -1.03123    
C  1.69334   3.104     0.40499   0.657522    0.513394   0.893282   
C  2.66269   3.86124  -0.270517  0.037371   -0.667344   0.301399   
C  3.09439   5.06077   0.258307 -0.617151   -0.124931   0.321273   
C  2.54559   5.52154   1.43837  -0.634103    0.681036   0.850567   
N  2.91      6.82729   1.97477  -0.45861    -0.90449    0.588513   
O  2.29187   7.24128   2.93783  -0.0208437  -0.136869  -0.252807   
O  3.82388   7.40169   1.45898   0.848497    0.625784  -0.635537   
C  1.54979   4.82308   2.13243   0.0610722   0.140071  -1.02146    
C  1.09909   3.66448   1.55896  -0.0602588  -0.867649   0.0662705  
C  0.853742 -1.53252   0.860465  0.41355     1.37485   -0.436784   
C  0.329139 -2.74716   0.598609 -0.347692   -1.63858    0.476425   
H  0.201957 -6.36525  -1.99111   0.101457    0.296658   0.259152   
H  1.66851  -5.49807  -1.61514   0.600379    0.0350159 -0.249107   
H  0.596914 -4.93869  -2.94827  -0.00217487 -0.0823077  0.498801   
H -1.954    -4.02099  -1.34503  -0.517801    0.754282  -0.38286    
H -1.6174   -5.71937  -1.60124   0.0591217   0.105673   0.0744203  
H -1.72669  -5.06944   0.022518 -0.69479    -0.191652   0.668317   
H  1.23292  -2.99497  -2.67064   0.210172   -0.186153   0.32041    
H  2.20718  -0.859494 -2.15011  -0.0102523   0.0273311  0.0205672  
H  2.97796   0.545939  0.464756  1.01115     0.448023   0.154757   
H  0.223504  1.70922  -0.134173 -0.255372   -0.282363   0.000251704
H  3.14753   3.49793  -1.16354  -0.157107   -0.161782  -0.0370171  
H  3.81694   5.66983  -0.215918  0.586002    0.341866  -0.462062   
H  1.09887   5.24611   3.00389  -0.0141091   0.0745398  0.318041   
H  0.332617  3.05682   2.04499   0.188215    0.320293  -0.0565227  
H  0.720837 -1.13653   1.8363    0.00998824  0.472599   0.610244   
H -0.102781 -3.33104   1.42242  -0.056334    0.300483  -0.509042   
36
Energy=-232.918625571 Properties=species:S:1:pos:R:3:forces:R:3
C -1.24977   -5.02028   0.720327    -0.292384   -0.319646   -0.828365  
N -0.504679  -4.20204   1.65115     -2.18951    -2.88576     0.424321  
C -1.26034   -4.20803   2.88088      0.83066     0.0637861   0.736542  
C  0.0800122 -3.09131   1.18657     -0.0186169   1.5991     -1.47896   
C -0.386037  -2.48271   0.000263628  0.181638    0.390799    0.521954  
C  0.252851  -1.36484  -0.478632     0.117834    0.772147    0.0446383 
C  1.35517   -0.789115  0.174937    -0.82342    -0.942126    0.132521  
C  2.02474    0.38242  -0.309271    -0.573803    2.11981    -0.896273  
C  1.47678    1.57042  -0.723964     0.130637   -2.13712    -0.0589515 
C  2.12781    2.75558  -1.24816      0.631397    0.62705     0.21794   
C  3.10118    2.81046  -2.25757      0.0297089  -0.350802    0.625215  
C  3.76618    3.99268  -2.51258     -0.468007    0.286207    0.46655   
C  3.44642    5.12374  -1.78835     -0.478744    0.971561    0.188776  
N  4.0682     6.40622  -2.09503     -0.840035    0.0198082   0.180239  
O  3.34409    7.35996  -2.31185     -0.0643617  -0.46927     0.138239  
O  5.26347    6.45351  -2.07926      1.1783     -0.0979857  -0.180859  
C  2.45798    5.13186  -0.796324    -0.00287468 -0.345776   -1.04545   
C  1.77451    3.96183  -0.60081     -0.196917   -0.722323    0.55887   
C  1.83264   -1.47304   1.30511      0.129638    1.06303    -0.746532  
C  1.19852   -2.55214   1.80769      0.11203    -1.41049     0.800194  
H -1.70338   -5.88555   1.22176      0.317459    0.2497     -0.057126  
H -0.531089  -5.41352   0.0188259    0.0716154  -0.0732852  -0.651772  
H -2.08281   -4.51624   0.178569     0.42758    -0.162543    0.283417  
H -1.8019    -3.3014    3.02861     -0.55806     0.828796    0.120843  
H -1.95318   -5.04281   2.93886      0.139936    0.0780135  -0.0175208 
H -0.536916  -4.30936   3.66494      0.261508   -0.00942282  0.934137  
H -1.32361   -2.76104  -0.464187     0.363835   -0.243101   -0.027024  
H -0.132412  -0.877102 -1.36543      0.0424374   0.00438572  0.00220033
H  3.07864    0.274304 -0.271804     0.950515    0.264215   -0.0345326 
H  0.401814   1.67263  -0.694014    -0.190777   -0.10901     0.195219  
H  3.40927    1.92931  -2.79906     -0.199155   -0.11185     0.0493175 
H  4.50194    4.08596  -3.26615      0.563197   -0.131221   -0.593294  
H  2.18903    6.04302  -0.307277    -0.00384593  0.240063    0.218642  
H  0.997376   3.88464   0.162769     0.23186     0.1976     -0.226436  
H  2.6912    -1.11995   1.8198       0.627144    0.402969    0.217393  
H  1.65329   -3.09603   2.64644     -0.438422    0.342681   -0.214071  
36
Energy=-232.569072724 Properties=species:S:1:pos:R:3:forces:R:3
C  6.32031  -2.21725  -1.02972    0.102733   -0.202707    0.745713 
N  5.4861   -1.38405  -1.86765    2.10089    -0.959279   -0.434766 
C  6.32934  -0.378119 -2.46764   -0.265097   -0.316394   -0.0935768
C  4.2562   -1.0891   -1.42975   -1.48306     0.385628    1.75975  
C  3.96146  -1.13137  -0.0490721 -0.192366    0.499932   -0.418275 
C  2.68292  -0.861555  0.374832  -0.639963    0.523034    0.13681  
C  1.64793  -0.531122 -0.515868   1.45       -0.1835     -0.0260916
C  0.313964 -0.23393  -0.0821607 -1.68465     1.80935     1.78424  
C -0.100324  0.680839  0.853316   1.8464     -1.26182     0.414029 
C -1.38032   1.08908   1.45855   -1.35998    -0.33104    -1.53549  
C -2.00847   0.806527  2.68123    0.800117   -0.399682   -0.669615 
C -3.3382    1.12726   2.8652     0.00202537  0.604976   -0.700882 
C -4.03469   1.75221   1.85012   -0.241763    0.577068   -0.642251 
N -5.41344   2.18993   2.03128   -0.432934   -1.33013     0.0125475
O -6.29821   1.40592   1.74236    0.397942    0.112572   -0.067426 
O -5.5978    3.28319   2.48065    0.125906    0.86807     0.244365 
C -3.4455    2.08932   0.625211   0.0649534   0.200594    1.09694  
C -2.11199   1.81134   0.48802    0.276969   -0.510988   -0.360158 
C  1.96727  -0.579196 -1.88288   -0.973458    0.311533    0.930883 
C  3.2239   -0.809808 -2.31513    0.951473   -0.616496   -1.11444  
H  6.77701  -1.63818  -0.216076   0.104901    0.0647782   0.116156 
H  7.12773  -2.54105  -1.66726    0.298149   -0.489344   -0.0858992
H  5.83858  -3.09471  -0.540311  -0.0587494   0.682876   -0.750417 
H  5.77554   0.262454 -3.11576   -0.531541    0.416589   -0.391984 
H  6.84944   0.231411 -1.73402    0.0918198   0.193687    0.350746 
H  7.05688  -0.909979 -3.04746    0.600413   -0.105326   -0.495192 
H  4.73331  -1.20929   0.706172  -0.0524981  -0.35237    -0.261672 
H  2.47036  -0.854557  1.43666   -0.0432565  -0.00427454 -0.0215423
H -0.404889 -0.787919 -0.630015  -0.920926   -0.362211   -0.281783 
H  0.651856  1.2741    1.35248    0.788639   -0.0993959  -0.0264485
H -1.50362   0.269047  3.46914    0.184496   -0.00327598 -0.0748281
H -3.85349   0.940761  3.76942   -0.183384   -0.276872    0.754716 
H -3.99687   2.63634  -0.108593  -0.188781    0.0565015  -0.293093 
H -1.58342   2.0331   -0.441701  -0.333189    0.0433195   0.259495 
H  1.22088  -0.386992 -2.61273   -0.677415    0.157014   -0.362923 
H  3.40727  -0.912623 -3.39306    0.0751839   0.297587    0.502367 
36
Energy=-233.033820151 Properties=species:S:1:pos:R:3:forces:R:3
C  3.69938    4.91938   1.41568   0.691266  -0.0987334 -0.39251   
N  2.33626    4.47339   1.5992    1.19577    2.81069    0.78101   
C  1.85894    5.09639   2.81023  -0.382544  -0.236506   0.0721326 
C  2.03053    3.2051    1.30022   0.671688  -2.09421   -0.262365  
C  3.03884    2.2165    1.26988  -0.67324   -0.139842   0.340123  
C  2.70868    0.928713  0.923818 -0.500468  -1.01219    0.0105139 
C  1.39436    0.547455  0.606125  0.147448   1.76913   -0.0872713 
C  0.913982  -0.767368  0.28523  -0.168409  -1.51101   -2.51954   
C  0.591326  -1.18171  -0.982746 -0.149536   1.151      1.76418   
C  0.136501  -2.48116  -1.43552   0.0986379 -0.811857  -0.0482159 
C -0.851064  -3.28145  -0.840853  0.559591   0.123476   0.289211  
C -1.0466    -4.57608  -1.27741   0.390301   0.295842  -0.443688  
C -0.2848    -5.06569  -2.31951   0.333517  -0.470769  -1.14824   
N -0.529895  -6.39528  -2.86507   0.814509   0.75148   -0.245736  
O -0.113672  -6.64099  -3.98191  -0.0746807  0.23821    0.165896  
O -1.09548   -7.18327  -2.16484  -0.748134  -0.746791   0.708537  
C  0.687581  -4.29706  -2.97133  -0.933927   0.324278   0.310037  
C  0.823806  -2.99927  -2.55717   0.547542   0.640228   0.379916  
C  0.440777   1.57824   0.57182   0.286585  -1.12382   -0.0239514 
C  0.740126   2.84072   0.940168 -0.232969   1.72007   -0.146921  
H  3.74627    5.96024   1.06885  -0.36463   -0.0911215  0.0946391 
H  4.11304    4.31315   0.625356  0.485073  -0.0788186 -0.245335  
H  4.35049    4.874     2.31874  -0.362641  -0.299684  -0.374929  
H  0.895618   5.53129   2.66893  -0.876394   0.298544  -0.0711828 
H  1.81158    4.40571   3.64746  -0.0156829 -0.261105   0.197524  
H  2.55695    5.874     3.04788   0.0691335  0.502316   0.338751  
H  4.03276    2.3902    1.66252  -0.118438   0.191449  -0.309667  
H  3.47634    0.165106  0.941575 -0.0128984 -0.0233887 -0.0235813 
H  0.9187    -1.46701   1.08165  -0.0693399 -0.681975   0.554246  
H  0.653985  -0.460803 -1.78478   0.220572   0.192032  -0.0180408 
H -1.42072   -2.94288   0.010865  0.0369033  0.227092  -0.0520143 
H -1.78163   -5.21527  -0.866201 -0.58604   -0.386104   0.432727  
H  1.20677   -4.68687  -3.81998   0.223621  -0.176729  -0.154761  
H  1.56867   -2.33973  -3.00786  -0.222277  -0.304706  -0.00149802
H -0.56192    1.36911   0.293296 -0.624905  -0.357524  -0.228145  
H -0.0194942  3.62525   0.823471  0.344998  -0.328956   0.358147  
36
Energy=-232.443855185 Properties=species:S:1:pos:R:3:forces:R:3
C  4.87809    4.28747  -1.51558    0.309862   -0.579279  -1.01193  
N  3.80586    4.0974   -0.564028   1.07131     3.04141   -1.19696  
C  4.17549    4.85714   0.605915  -1.24292    -0.25301    0.606608 
C  3.20578    2.90358  -0.485827   0.236749   -1.90278   -0.3414   
C  3.87819    1.73785  -0.914644  -0.371382   -0.0786814  0.530643 
C  3.22946    0.528157 -0.860408  -0.426528   -0.746311   0.16323  
C  1.91523    0.398973 -0.380988  -0.27668     0.918402   0.277577 
C  1.22773   -0.851118 -0.196848  -2.04693    -0.754608   0.379591 
C  0.0475753 -1.06084   0.471594   1.09481     1.16172    1.10254  
C -0.856601  -2.19461   0.746036   0.525233   -1.13537   -1.72519  
C -1.14163   -2.97145   1.87946    0.755769    0.694298  -0.364703 
C -1.85923   -4.14341   1.7512    -0.24162     0.226773  -0.807104 
C -2.31727   -4.52873   0.507107  -0.453412   -0.0889668 -0.844104 
N -3.15195   -5.71169   0.336177   1.07103    -0.691795   0.642446 
O -2.62794   -6.80047   0.480854   0.0581582   0.342383   0.0180601
O -4.3108    -5.54547   0.0900372 -0.806983    0.379009  -0.344031 
C -2.09216   -3.77149  -0.649225  -0.539683    0.13626    0.992812 
C -1.42659   -2.58613  -0.487154   0.605092    0.0242911 -0.241375 
C  1.25898    1.59341  -0.0408805  0.136351   -0.890837   0.20667  
C  1.89071    2.78497  -0.0567941 -0.232539    1.57383   -0.17918  
H  4.75957    3.67147  -2.41691   -0.274777    0.107457   0.175812 
H  5.76338    3.93044  -1.01355    1.00786     0.095987  -0.159686 
H  5.03442    5.32826  -1.88143   -0.459114   -0.554286   0.653968 
H  5.04891    5.44706   0.443979   0.436685    0.381916  -0.198576 
H  3.36971    5.5078    0.933914  -0.201871    0.148274   0.0699954
H  4.37822    4.14653   1.382      0.219583   -0.27871    0.909425 
H  4.93831    1.72799  -1.13436   -0.239057    0.213555  -0.243358 
H  3.76204   -0.368794 -1.15119    0.00695993 -0.0224299  0.0220714
H  1.65478   -1.6353   -0.76824    0.348678   -0.975994  -0.113529 
H -0.39542   -0.226486  0.995531   0.315196    0.61638    0.182184 
H -0.748254  -2.72264   2.85307    0.0692214   0.1844    -0.0341944
H -2.10462   -4.75889   2.57515   -0.0207576  -0.331554   0.753283 
H -2.52347   -4.06547  -1.58157   -0.0311665  -0.141765  -0.314209 
H -1.202     -1.94506  -1.34246   -0.206984   -0.331228   0.178007 
H  0.248577   1.57384   0.283801  -0.631458   -0.122439   0.116941 
H  1.31396    3.69774   0.144041   0.435315   -0.366297   0.137659 
36
Energy=-232.80619891 Properties=species:S:1:pos:R:3:forces:R:3
C  5.38276   2.74279   -2.90123    0.385254   -0.69815   -0.556153   
N  4.6695    2.987     -1.6668     1.38131     1.21489   -1.24074    
C  5.57723   3.63207   -0.748892  -0.221148   -0.0985986  0.0219317  
C  3.80615   2.05273   -1.25066   -0.623583   -2.05156    0.0866261  
C  3.94425   0.713342  -1.67715   -0.213962    0.0731959  0.673983   
C  3.0248   -0.221628  -1.26776   -0.523216   -0.605288   0.489634   
C  1.94777   0.0997602 -0.424893  -0.0162902   1.01596    0.0381126  
C  1.00787  -0.833781   0.135649  -1.97046     0.158948   0.491236   
C -0.170782 -0.51895    0.764311   1.97192     0.33899    0.108344   
C -1.23368  -1.33692    1.34138   -0.503727   -1.19196   -0.516113   
C -1.22972  -2.12666    2.50141    0.558076    0.208504  -0.688962   
C -2.26011  -3.01432    2.73643   -0.477882    0.347559  -0.592746   
C -3.30533  -3.09761    1.83831   -0.80302     0.301252  -0.325645   
N -4.44846  -3.96289    2.10272   -0.368773    0.671343   0.0622104  
O -5.50441  -3.44501    2.41536    0.550521    0.132431  -0.143367   
O -4.28741  -5.13982    1.96117    0.276673   -1.04476   -0.000916858
C -3.376    -2.30626    0.685076   0.0667413   0.143507   1.13489    
C -2.3708   -1.39475    0.50321    0.742332    0.210634  -0.445804   
C  1.80487   1.4567    -0.0912653 -0.0586506  -0.814463   0.157881   
C  2.71566   2.38186   -0.456888   0.162924    1.52583   -0.349627   
H  6.37221   2.30654   -2.70997    0.069504   -0.157174  -0.0202626  
H  5.55428   3.71703   -3.33096   -0.0109789   0.296333  -0.525463   
H  4.89747   2.07159   -3.64655   -0.109012    0.695994   0.731636   
H  5.07113   4.34581   -0.139361  -0.473518    0.488202   0.528592   
H  6.09685   2.92801   -0.105055   0.12168    -0.296517   0.168626   
H  6.30161   4.14395   -1.35026    0.448115    0.458102  -0.0533157  
H  4.83227   0.354547  -2.18205   -0.220717    0.27329   -0.178884   
H  3.15706  -1.25509   -1.56304   -0.00318228 -0.0280184  0.0130712  
H  1.22437  -1.84444   -0.0999375  0.0490992  -0.927304   0.0813605  
H -0.392258  0.524126   0.937065   0.0290431   0.243771  -0.168497   
H -0.398788 -2.12171    3.18994    0.0890442   0.180287  -0.082849   
H -2.30547  -3.62546    3.59804    0.186735   -0.399392   0.703479   
H -4.23539  -2.34796    0.0515021 -0.191266   -0.0776148 -0.264322   
H -2.34852  -0.749513  -0.377765  -0.167236   -0.245278   0.241079   
H  0.986137  1.77705    0.503516  -0.465953    0.131363   0.346948   
H  2.51991   3.43987   -0.236825   0.3336     -0.474296   0.0740223  
36
Energy=-232.991205284 Properties=species:S:1:pos:R:3:forces:R:3
C -0.144407   5.4704    0.281139  -0.687645  -0.137942   0.161734  
N  1.10298    4.92777  -0.210639  -0.447453   2.13532    0.78273   
C  1.5601     5.77647  -1.28445    0.350885  -0.771334  -0.19545   
C  1.23159    3.5964   -0.258705  -0.914947  -1.95758   -0.187614  
C  0.0874175  2.77147  -0.331444   0.550141  -0.144594  -0.387929  
C  0.241342   1.40642  -0.341844   0.239669  -0.861739  -0.018085  
C  1.50296    0.790208 -0.293706  -0.240806   1.35712    0.454052  
C  1.77082   -0.617805 -0.294314  -1.61947   -2.43086    1.39211   
C  1.10134   -1.54051   0.46986    0.984329   1.84503   -0.0392186 
C  1.265     -2.97989   0.651614   0.217569  -0.924135  -1.05787   
C  2.28399   -3.69241   1.30227   -0.0162551  0.605768  -0.499614  
C  2.37675   -5.06086   1.1486    -0.689504   0.14965   -0.186267  
C  1.44483   -5.72399   0.375411  -0.945352  -0.750134  -0.37277   
N  1.45796   -7.17793   0.268616  -0.498039   0.774411  -0.740049  
O  0.523002  -7.71737  -0.29338    0.0741783  0.206417   0.182406  
O  2.40876   -7.75612   0.707702   0.922313  -0.581078   0.586578  
C  0.387589  -5.06559  -0.264851   0.322959   0.140103   0.973798  
C  0.284854  -3.71712  -0.051757   0.0492069  0.696578  -0.366825  
C  2.60597    1.64654  -0.141758  -0.374737  -1.05698   -0.550435  
C  2.47629    2.98888  -0.162721   0.565335   1.43088    0.504766  
H -0.951369   5.35491  -0.454643  -0.137545   0.0368442 -0.102672  
H  0.0299648  6.52994   0.382264  -0.123093   0.388795   0.415181  
H -0.543895   5.05184   1.23336    0.808075   0.0958554 -0.584457  
H  2.06355    6.63973  -0.912427   0.441328   0.678924   0.389962  
H  2.222      5.25324  -1.96882    0.100334  -0.18074    0.0741766 
H  0.689511   6.09084  -1.82447   -0.465237   0.354637  -0.74577   
H -0.898837   3.16567  -0.54154    0.191476   0.0983654  0.361752  
H -0.635277   0.7781   -0.439165   0.0247514 -0.0270636 -0.0143702 
H  2.5051    -0.942121 -0.986736   0.767805  -0.331421  -0.252524  
H  0.31629   -1.18708   1.1223    -0.196639   0.407136   0.0391782 
H  3.05687   -3.19268   1.86573   -0.107448   0.197492   0.00847318
H  3.1217    -5.64219   1.62297    0.64939   -0.302493   0.398876  
H -0.354603  -5.62162  -0.795593  -0.117246  -0.167573  -0.260924  
H -0.50532   -3.13081  -0.525909   0.160637  -0.324035   0.115662  
H  3.58469    1.24578  -0.0510573  0.589808  -0.473595   0.0743694 
H  3.35747    3.61355   0.0358797 -0.428768  -0.17604   -0.352956  
36
Energy=-233.138305126 Properties=species:S:1:pos:R:3:forces:R:3
C  6.93808  -0.469743   0.607947   -0.118276  -1.0408      0.46166  
N  6.04969   0.284772  -0.248084    3.39443   -0.150326   -0.360932 
C  6.62429   1.60552   -0.339973   -0.842929   0.00663674 -1.31345  
C  4.72982   0.0803317 -0.16118    -1.59297   -0.626782    1.2507   
C  4.16566  -0.443565   1.02296    -0.275942   0.50763    -0.333425 
C  2.8136   -0.680613   1.07679    -0.782342  -0.0418297  -0.100354 
C  1.95785  -0.410671  -0.00420129  1.56192    0.614766    0.133419 
C  0.533709 -0.584792   0.0700234  -1.89959    1.12523    -0.228084 
C -0.455923  0.36567    0.0983724   1.6993    -1.27003    -0.653575 
C -1.87116   0.125703  -0.0504485  -0.442241  -0.0491193   0.776038 
C -2.45951  -1.11128   -0.355542    0.067313   0.188543   -0.320697 
C -3.83168  -1.21664   -0.460183    0.293644   0.544376    0.216908 
C -4.61914  -0.105306  -0.234634   -0.908313   0.683413    0.272485 
N -6.07416  -0.192079  -0.258729    0.871502  -1.12458    -0.221954 
O -6.58128  -1.28214   -0.44729     0.20881    0.0256297  -0.0424835
O -6.68852   0.816147  -0.0659311  -0.649732   0.980354    0.144211 
C -4.08477   1.1428     0.108688    0.34984   -0.854432    0.200986 
C -2.72576   1.20815    0.260822    0.761966   0.423517   -0.548471 
C  2.57305   0.0335742 -1.18623    -1.28867    0.0444563   0.740293 
C  3.8933    0.302722  -1.24669     1.44773   -0.00909019 -0.868316 
H  6.52109  -1.44306    0.898944   -0.0394359  0.138293   -0.332359 
H  7.01612   0.113749   1.51166     0.645393  -0.0135275   0.801397 
H  7.9517   -0.687151   0.199515   -0.782056   0.570041   -0.115462 
H  7.03198   1.93909    0.587178    0.315102   0.255348    0.838762 
H  7.39754   1.65805   -1.10126     0.180273  -0.114932   -0.121817 
H  5.82378   2.26047   -0.620313   -0.349732   0.682968   -0.282491 
H  4.72405  -0.517334   1.94761     0.109868  -0.215207   -0.305753 
H  2.37865  -1.04342    1.99978    -0.0241213  0.0327893  -0.0160048
H  0.275739 -1.61018   -0.00627609 -0.581284  -0.861124    0.195098 
H -0.162466  1.40515    0.114956    0.0597905  0.0364419   0.175992 
H -1.86553  -1.98087   -0.591254    0.119303   0.0739581   0.113364 
H -4.32191  -2.12701   -0.681158   -0.242684  -0.748948   -0.21837  
H -4.72948   1.96132    0.345509   -0.187741   0.247924   -0.0496407
H -2.23238   2.14865    0.515742   -0.331715  -0.237841    0.0382286
H  1.99186   0.211602  -2.05642    -0.59787    0.0553667  -0.481388 
H  4.33908   0.574405  -2.21292    -0.148538   0.120891    0.555485 
36
Energy=-232.823986817 Properties=species:S:1:pos:R:3:forces:R:3
C -0.810314  -0.61865   -5.25047  -0.712679   -0.66098   -0.0525671 
N  0.0362571  0.423369  -4.71377  -1.29463     0.403987  -3.03987   
C  0.871665   0.857285  -5.80745   0.654639    0.753883   0.897611  
C  0.503552   0.302654  -3.46538   0.536588   -1.36653    1.52344   
C  0.589816  -0.968577  -2.8559    0.698915    0.580499   0.231163  
C  1.03702   -1.06507   -1.56058   0.598697    0.1136     0.933625  
C  1.42664    0.058442  -0.812488 -0.992271    0.538105  -1.54171   
C  1.94584    0.0865449  0.525473 -1.35555    -0.484612   2.52936   
C  1.16909    0.226639   1.64823   1.06186    -0.0741837 -1.71042   
C  1.6129     0.150158   3.01856   0.0626227   0.257329   0.621197  
C  2.94359    0.279942   3.4449   -0.179413   -0.457245  -0.21445   
C  3.2629     0.103916   4.77605  -0.734578    0.0973862  0.0471373 
C  2.26166   -0.171454   5.68584  -0.566495    0.178352   0.589025  
N  2.55507   -0.283071   7.10947   0.211586    0.887561  -0.0946367 
O  2.84557    0.727992   7.7213   -0.0068501  -0.176331  -0.525787  
O  2.46154   -1.36917    7.60219  -0.157606   -0.979571   0.326828  
C  0.914145  -0.274769   5.31879   0.876132    0.477369  -0.110693  
C  0.616382  -0.0410657  4.00309  -0.257845   -0.406945  -0.971086  
C  1.24888    1.30715   -1.43067   0.510324   -0.696578   0.83451   
C  0.842549   1.41843   -2.71194  -0.857151    0.853897  -1.25126   
H -1.84543   -0.281937  -5.3956    0.162351    0.306191   0.0214939 
H -0.84139   -1.39333   -4.50071  -0.460938   -0.494677  -0.30172   
H -0.49189   -1.04204   -6.23071   0.109735    0.258406   0.755209  
H  0.292117   1.1744    -6.6445   -0.561291    0.304424  -0.45699   
H  1.53627    1.66562   -5.51569   0.0453927   0.142122   0.136305  
H  1.46606    0.0145743 -6.09884   0.745239   -0.517485  -0.490777  
H  0.472332  -1.8884    -3.41479  -0.129894    0.159125   0.201356  
H  1.14083   -2.0446    -1.11064   0.00251361  0.0144619  0.0352451 
H  2.98321   -0.10785    0.624823  0.819572   -0.0926773  0.165375  
H  0.105583   0.363299   1.51714  -0.0426485  -0.0180126 -0.0899941 
H  3.7514     0.438799   2.74721  -0.133173    0.106903  -0.103921  
H  4.24864    0.197764   5.14678   0.81811     0.0935638  0.0744925 
H  0.159877  -0.417901   6.06196  -0.232857   -0.169466   0.180438  
H -0.409842  -0.114563   3.63648   0.253884    0.0791419  0.31426   
H  1.47829    2.20056   -0.905418  0.199033    0.486817   0.540448  
H  0.646175   2.41693   -3.12494   0.308675   -0.497827  -0.00265124
36
Energy=-233.99862501 Properties=species:S:1:pos:R:3:forces:R:3
C  3.11872    5.11326   1.46664    -0.878865    0.617774   0.231933  
N  3.87315    4.05587   0.910284    0.202469   -1.09596   -0.649887  
C  5.31862    4.1737    0.863779   -0.345043    0.091418   0.452018  
C  3.24024    2.86346   0.612298    0.365917    0.84741    0.172885  
C  1.87851    2.68754   0.894594   -0.282781   -0.0110354  0.358651  
C  1.21851    1.52309   0.600012    0.582008    0.0385134 -0.470365  
C  1.91086    0.467644 -0.0304879  -0.89676     0.181684   0.202464  
C  1.23052   -0.720814 -0.436166   -0.435892   -0.642248   0.482648  
C -0.0633155 -1.04764  -0.193332    0.234698   -0.225227  -0.327033  
C -0.719119  -2.28354  -0.547162   -0.242527   -0.318529   0.00166242
C -0.195777  -3.24401  -1.42438    -0.185441    0.133419   0.355996  
C -0.859995  -4.42081  -1.69133     0.548562    0.0560761 -0.61903   
C -2.09375   -4.67509  -1.12555    -0.56874     0.197006   0.770453  
N -2.7445    -5.928    -1.31173     0.637722   -0.367671  -0.575063  
O -2.15202   -6.76139  -1.98854    -0.216704    0.209606   0.15378   
O -3.81849   -6.12641  -0.788829   -0.294536    0.121681   0.175181  
C -2.67454   -3.71925  -0.263582   -0.114847   -0.851821  -0.410477  
C -1.98969   -2.57755   0.00488808  0.347024    0.736023  -0.111249  
C  3.2706     0.627139 -0.267156    0.441472   -0.456264  -0.487919  
C  3.90985    1.8031    0.00261864  0.941423    0.0909132  0.0567248 
H  3.68593    6.03431   1.45004     0.0964575   0.24742   -0.254223  
H  2.88748    4.93575   2.52966    -0.258697   -0.0626139 -0.116856  
H  2.17537    5.25567   0.882786    0.654274    0.06782    0.518386  
H  5.75282    3.2993    1.35958     0.186927    0.163181  -0.0472397 
H  5.70125    4.23634  -0.159515   -0.0724699   0.0445756  0.06515   
H  5.5904     5.08515   1.42304     0.0775667  -0.458555  -0.321681  
H  1.32243    3.44714   1.4176      0.0125377   0.0765459 -0.0347631 
H  0.163931   1.4646    0.805438    0.00984511 -0.12486    0.0401336 
H  1.86538   -1.47962  -0.851316    0.192443   -0.187899  -0.346474  
H -0.707596  -0.356674  0.310356   -0.152173    0.288014   0.183414  
H  0.747304  -3.06978  -1.88826     0.41369     0.0851747 -0.238488  
H -0.400864  -5.10208  -2.40682    -0.313199   -0.0583136  0.326931  
H -3.65429   -3.91523   0.168234    0.304476    0.0061564 -0.126277  
H -2.45444   -1.83986   0.627881   -0.0709353   0.238007   0.305843  
H  3.87242   -0.171607 -0.717785   -0.485613    0.21173    0.148183  
H  4.97379    1.86726  -0.240834   -0.43429     0.11085    0.134588  
36
Energy=-233.086208875 Properties=species:S:1:pos:R:3:forces:R:3
C  6.24094   -0.552329   -2.82715   -0.0969753 -0.321291   -1.00372  
N  5.86208   -0.338593   -1.4827    -0.54221   -0.108806    0.98988  
C  6.88405   -0.00118007 -0.509483  -0.0823696  0.194142   -0.550672 
C  4.5183    -0.256762   -1.16841    0.612727  -0.0839581  -0.214431 
C  3.54346   -0.342769   -2.17202    0.141427   0.337113   -0.25067  
C  2.20329   -0.278297   -1.89254   -0.297     -0.329335    1.08138  
C  1.77386   -0.146824   -0.554954   0.352237  -0.414211   -0.374079 
C  0.421796  -0.359306   -0.0839056 -1.77071    1.56393     0.685388 
C -0.258931   0.548296    0.659509   1.39106   -1.07967     0.660693 
C -1.58685    0.459949    1.25902   -1.7428    -0.521307   -0.903011 
C -2.03946    0.193895    2.55912    0.938518   0.329894   -0.985315 
C -3.38125    0.172149    2.86968   -0.183947  -0.295856    0.360566 
C -4.33254    0.376443    1.88977    0.74355    0.246419   -0.673817 
N -5.7124     0.448602    2.2351    -1.27668    0.735126    0.0298884
O -6.17124    1.57119     2.41651    0.477473  -0.665819   -0.0920127
O -6.37188   -0.565237    2.29389    0.29138   -0.0974813   0.053467 
C -3.92196    0.612809    0.559544  -1.28063   -0.0304791   0.899877 
C -2.59317    0.654865    0.281838   0.639681  -0.303191    0.178912 
C  2.74231   -0.0154734   0.432567  -0.15513    0.12344     0.579518 
C  4.07364   -0.112183    0.1453     0.911201   0.359031    0.403097 
H  7.29615   -0.781652   -2.89259    0.211638  -0.291298    0.0605575
H  6.10388    0.353694   -3.43978   -0.23139   -0.141489   -0.11139  
H  5.65576   -1.40336    -3.25657    0.52775    0.603466    0.143345 
H  6.64641    0.978805   -0.0827809  0.219022  -0.0338963   0.118216 
H  6.95535   -0.738618    0.295847   0.0059045  0.00822398 -0.114641 
H  7.84341    0.0574815  -1.05131   -0.353916  -0.00421672  0.454029 
H  3.82557   -0.395697   -3.20997    0.0485337 -0.0401752  -0.0111558
H  1.50396   -0.390147   -2.7026    -0.22721    0.0627976   0.0452105
H -0.0827261 -1.271      -0.339746  -0.104996  -0.268707   -0.325281 
H  0.234919   1.42649     1.02162    0.552507   0.485936   -0.165178 
H -1.32991    0.0172896   3.3339     0.390929  -0.0998346   0.367437 
H -3.65224   -0.0712613   3.8964    -0.146392   0.195373   -0.313532 
H -4.67424    0.757527   -0.2137     0.204824  -0.01845     0.217349 
H -2.29025    0.794938   -0.736454   0.145956   0.133904   -0.273351 
H  2.47223    0.129571    1.48579   -0.146513  -0.168786   -0.538866 
H  4.77736   -0.0323343   0.978211  -0.167449  -0.0605345  -0.427687 
36
Energy=-233.552035002 Properties=species:S:1:pos:R:3:forces:R:3
C  6.58306   1.35513   -1.20707    0.329199   1.12475    -0.159365  
N  6.07052   0.168608  -0.635873  -1.14065   -0.396761    0.863979  
C  6.99344  -0.764033  -0.0156894 -0.0847991 -0.0176306  -0.773496  
C  4.70393   0.0348244 -0.475422   0.797056   0.240906   -0.13393   
C  3.83688   1.07468   -0.838574  -0.345208   0.0964879   0.241699  
C  2.47705   0.969013  -0.704403  -0.142272  -0.743263    0.200677  
C  1.91436  -0.226949  -0.210541   0.149331   0.336068   -0.255635  
C  0.508928 -0.484117  -0.138912  -1.18367    0.892674    0.608847  
C -0.41503   0.432013   0.244237   0.0343569 -0.392575   -0.481906  
C -1.83975   0.233106   0.361113  -0.670067  -0.13084     0.251027  
C -2.55413  -0.793264  -0.273011   0.282772   0.343934    0.37656   
C -3.90751  -0.961458  -0.079652  -0.136107  -0.279886   -0.689082  
C -4.61595  -0.0902778  0.724134   0.461228   0.533648    0.911363  
N -5.98927  -0.317067   1.02524   -0.818382  -0.267348   -0.950245  
O -6.72546  -0.534149   0.0689223  0.307282  -0.0296825   0.326421  
O -6.36665  -0.305884   2.17576    0.285313   0.239146    0.163373  
C -3.94269   0.979083   1.35433   -0.965278  -0.636245   -0.0179595 
C -2.6036    1.11002    1.16926    0.841644   0.140977   -0.479275  
C  2.7779   -1.23829    0.191733  -0.0868763 -0.752429   -0.0814487 
C  4.12892  -1.13308    0.0243923  0.713249  -0.516557    0.445506  
H  7.12018   1.13378   -2.11967    0.124464  -0.0899967  -0.544177  
H  7.32035   1.84399   -0.549498  -0.320784   0.0629716   0.0687934 
H  5.74414   2.05756   -1.43921    1.44558   -0.502767    0.128844  
H  7.97737  -0.288722   0.0541409 -0.199523  -0.155579    0.00040083
H  6.67721  -1.08885    0.980278  -0.033531   0.151154   -0.179258  
H  7.05302  -1.63296   -0.693026   0.271565  -0.0243815   0.420844  
H  4.22398   2.0217    -1.17481   -0.403374  -0.00921206 -0.0606736 
H  1.86312   1.78729   -1.03798   -0.214757  -0.0159862   0.0691167 
H  0.178232 -1.49524   -0.278387   0.0458886 -0.335528   -0.071642  
H -0.113992  1.42943    0.490774   0.335707   0.323218    0.104887  
H -2.03807  -1.47243   -0.911248   0.247404  -0.305737   -0.301746  
H -4.39472  -1.76455   -0.631473  -0.115078   0.216794    0.361422  
H -4.5065    1.67363    1.97441    0.163387  -0.233156   -0.150479  
H -2.10719   1.94679    1.61836    0.236282   0.217157    0.211207  
H  2.40359  -2.17588    0.620761  -0.0806658  0.49783    -0.259526  
H  4.74401  -1.98246    0.333534  -0.130685   0.417837   -0.165122  
36
Energy=-233.473325371 Properties=species:S:1:pos:R:3:forces:R:3
C -0.246908   5.19777   1.7997    -0.270022    0.573098   -0.856375  
N  0.329202   4.13356   2.5293     0.571586   -0.904158    0.311069  
C  0.606242   4.32075   3.94126   -0.519277    0.0667855  -0.303922  
C  0.42762    2.88852   1.9365    -0.0356081   0.603       0.192118  
C -0.0733516  2.67039   0.645613  -0.440988    0.217681    0.104721  
C  0.0198707  1.4521    0.0248094  0.628299   -0.28571     0.608298  
C  0.659925   0.380033  0.681954   0.379682    1.53592    -0.615791  
C  0.921903  -0.782407 -0.128089   0.449539   -1.58912    -0.729173  
C  1.94058   -1.12184  -0.956862  -0.839705    0.458746    0.886398  
C  2.08654   -2.3671   -1.67155    0.0371675  -0.609154   -0.589771  
C  1.30746   -3.51222  -1.45335    0.271489    0.471345   -0.136876  
C  1.4809    -4.65961  -2.19547   -0.427192   -0.259931    0.479938  
C  2.4648    -4.72917  -3.16191   -0.134333    0.618242   -0.433421  
N  2.55832   -5.87091  -4.00843    1.196      -0.430993   -0.0878535 
O  3.68332   -6.13087  -4.42127   -0.372698    0.116154   -0.0620857 
O  1.57907   -6.53761  -4.25906   -0.239922    0.223385    0.223363  
C  3.29607   -3.61086  -3.39069   -0.158522   -1.17064    -0.302734  
C  3.0899    -2.48194  -2.66435   -0.131221    0.58704     0.789688  
C  1.11431    0.585873  1.97868    0.46519    -0.93059    -0.119828  
C  1.04329    1.81231   2.57461   -0.115884    0.43051     0.901251  
H -0.120618   6.13308   2.32845    0.277381    0.228059    0.0505647 
H -1.3365     5.07424   1.68782    0.0684164  -0.0702252  -0.270678  
H  0.239668   5.27813   0.795766  -0.439721    0.106577    0.651298  
H  0.173988   3.4789    4.49205    0.0715799   0.185784    0.166054  
H  1.67802    4.37996   4.15395   -0.0496289   0.0384594  -0.0447379 
H  0.109398   5.25585   4.25128    0.315128   -0.45325     0.0611968 
H -0.611027   3.44533   0.125883   0.0489189   0.0824329   0.00129479
H -0.348709   1.3593   -0.981817  -0.00652392 -0.223893   -0.0703145 
H  0.0937747 -1.46064  -0.0546921 -0.290123   -0.69943    -0.0774381 
H  2.73969   -0.432692 -1.13781    0.292573    0.381506    0.137067  
H  0.550203  -3.4945   -0.704224  -0.320927   -0.00836871  0.366746  
H  0.855642  -5.51576  -1.94466    0.216138    0.113133   -0.369706  
H  4.08121   -3.674    -4.14191   -0.264147   -0.0144656   0.18796   
H  3.7502    -1.65165  -2.81579    0.118516    0.352272   -0.113286  
H  1.58449   -0.219103  2.55678   -0.161632    0.188078   -0.508275  
H  1.45121    1.90776   3.58448   -0.189529    0.0717155  -0.426761  
36
Energy=-233.243504141 Properties=species:S:1:pos:R:3:forces:R:3
C  6.64582   1.29832    0.43658    0.99071    0.485909     0.594387 
N  6.09846   0.111919  -0.101674  -0.739808  -0.723564    -0.292267 
C  7.01342  -0.959339  -0.450706  -0.562089   0.309069    -0.563355 
C  4.73033  -0.0832098 -0.0649966  0.730882   0.153506     0.0365081
C  3.88931   0.86521    0.53345   -0.164342  -0.0432473    0.337403 
C  2.52845   0.708155   0.57503    0.214011  -0.446632    -0.782577 
C  1.9373   -0.425886  -0.0210604  0.268961   1.3865       0.0790625
C  0.50967  -0.499192  -0.0650192 -1.64769    0.167848     0.618937 
C -0.416552  0.491716  -0.06795    1.48026   -0.717288     1.2409   
C -1.85342   0.370425   0.126096  -1.41098   -0.660754    -1.05864  
C -2.61977   0.12845    1.27502    0.952842   0.197806    -0.618885 
C -3.99173   0.0179957  1.22167   -0.0268287 -0.358033     0.505155 
C -4.65716   0.105337   0.0148204  0.3514     0.345171    -0.309755 
N -6.08128   0.100939  -0.0126988 -0.477348  -0.000433159 -1.0811   
O -6.59726   0.646424  -0.982162   0.132476  -0.151091     0.408575 
O -6.71029  -0.45271    0.861411   0.229883   0.0443099    0.302323 
C -3.92131   0.313193  -1.17231   -1.24419   -0.0163054    0.412153 
C -2.5719    0.444341  -1.09205    0.545309  -0.0842825    0.28287  
C  2.77601  -1.38648   -0.572577  -0.57074   -0.561769    -0.342871 
C  4.1277   -1.20396   -0.635276   0.5022    -0.525141    -0.0223926
H  5.85907   2.01152    0.643244   0.306769   0.105698     0.0793484
H  7.31417   1.80497   -0.278684   0.131814  -0.356199     0.165381 
H  7.19247   1.07344    1.38615   -0.131382   0.322968    -0.530282 
H  7.84213  -0.525512  -1.01988   -0.0424546 -0.145332     0.0749888
H  7.41188  -1.49897    0.413863  -0.102802   0.109945     0.0551025
H  6.44694  -1.6512    -1.09709    0.760835   0.195323     0.290907 
H  4.29953   1.72136    1.04184   -0.244196   0.00364209   0.0362543
H  1.9345    1.49078    1.01375   -0.172474  -0.111383     0.0900609
H  0.159197 -1.50685    0.0489378 -0.443826  -0.459401    -0.275514 
H -0.108013  1.51685   -0.079605   0.325453   0.44268     -0.282649 
H -2.13368   0.0411165  2.21897    0.30446   -0.0399582    0.455698 
H -4.51176  -0.199661   2.1539    -0.126743   0.190872    -0.378892 
H -4.44693   0.365565  -2.12402    0.102423  -0.0114123    0.29963  
H -2.01702   0.561879  -2.00122    0.22527    0.122456    -0.242059 
H  2.37976  -2.30858   -1.01526   -0.0940683  0.503825     0.194518 
H  4.7217   -1.98739   -1.11355   -0.354009   0.3247       0.22108  
36
Energy=-232.847012554 Properties=species:S:1:pos:R:3:forces:R:3
C -4.08517    1.914    -1.46985  -1.082     -0.00881723 -0.633983  
N -3.39921    1.74887  -0.245491  0.505132  -0.00723348  0.191739  
C -4.17836    1.8351    0.975863  0.761695  -0.284379    0.0969202 
C -2.08876    1.30857  -0.254445 -0.664827   0.228655   -0.0377431 
C -1.45056    0.989762 -1.46109  -0.0367228 -0.358547    0.0457466 
C -0.148898   0.563123 -1.50559   0.757019   0.260356    0.93356   
C  0.594123   0.460427 -0.31051  -0.763065   0.571891   -0.10087   
C  2.02162    0.272967 -0.207628  1.93046   -2.31639     0.23589   
C  2.57647   -0.900484  0.186019 -1.06106    0.334578   -0.564286  
C  3.94415   -1.39017   0.262368  1.97533    1.26222     0.237028  
C  4.60142   -2.23276  -0.645328 -0.844195   0.558743    0.577662  
C  5.9574    -2.46289  -0.570061  0.165637  -0.512166   -0.15674   
C  6.71173   -1.8938    0.436936 -0.674244   1.00554     0.0730174 
N  8.12978   -2.02668   0.44606   1.09121   -0.963495    0.722583  
O  8.58812   -2.76609   1.31027  -0.25062    0.471951   -0.327988  
O  8.80797   -1.45032  -0.374975 -0.450065   0.0594076  -0.0480166 
C  6.08427   -1.06652   1.39394   1.29975   -0.728537   -0.301295  
C  4.75071   -0.833619  1.28475  -0.91246   -0.233308   -0.211718  
C -0.0542983  0.732531  0.887759  0.301989  -0.0174162   0.463363  
C -1.34178    1.18627   0.916671 -0.871733   0.00348946  0.671974  
H -3.39361    1.83576  -2.29807  -0.337341   0.049409   -0.110004  
H -4.53099    2.91806  -1.55989  -0.165746  -0.25277     0.238919  
H -4.87371    1.12813  -1.57804   0.280378   0.554418   -0.114912  
H -3.74524    2.63363   1.58715  -0.252401  -0.0521649   0.19765   
H -5.2384     2.04559   0.80419   0.405034  -0.0921599  -0.242117  
H -4.06684    0.870506  1.49978  -0.271951   0.325768    0.119006  
H -1.9924     1.00775  -2.39159   0.267331  -0.0941055  -0.0495955 
H  0.296151   0.371951 -2.46639   0.213449  -0.124979    0.00380463
H  2.68478    1.08693  -0.428692  0.0939289  0.296522   -0.408363  
H  1.95344   -1.70808   0.511383 -0.944195  -0.286911   -0.154545  
H  4.04379   -2.69848  -1.42449  -0.310729  -0.175962   -0.399281  
H  6.38763   -3.15342  -1.29458   0.123222   0.331893    0.21154   
H  6.67845   -0.632261  2.19591  -0.161014  -0.0995524  -0.240814  
H  4.27489   -0.237438  2.0374   -0.18261    0.315966    0.112607  
H  0.457261   0.63242   1.85292   0.0217676  0.0331761  -0.574801  
H -1.77625    1.41165   1.89431   0.043646  -0.0550899  -0.455938  
36
Energy=-233.170354772 Properties=species:S:1:pos:R:3:forces:R:3
C -3.63073  -2.84835   1.25973    -0.58977    -0.901304   0.418048  
N -3.27274  -1.98466   0.200136    0.694779    0.336687  -1.13567   
C -4.31588  -1.47719  -0.671528   -0.0263739  -0.2562     0.525484  
C -1.98505  -1.48554   0.137328   -0.574156   -0.331941   0.102087  
C -1.05037  -1.79277   1.1358     -0.287142    0.137106   0.280011  
C  0.237206 -1.3249    1.09645     0.471463    0.447714  -1.02438   
C  0.658517 -0.528533  0.0105649  -0.762327   -0.746837   0.326217  
C  2.01145  -0.135963 -0.285786    1.92172     1.93134    0.943147  
C  2.56064   1.00245   0.206353   -0.664433    1.16146   -0.117523  
C  3.83706   1.68993  -0.00313863  1.26009    -1.99294   -0.729809  
C  4.26945   3.01408   0.156718   -0.824794   -0.84162    0.137664  
C  5.59025   3.37016  -0.00449835 -0.165543    0.534297  -0.0545205 
C  6.53205   2.42878  -0.370182   -0.088031   -0.828737   0.0192645 
N  7.91323   2.76736  -0.445614    0.410411    0.66431    0.527553  
O  8.30523   3.65841   0.300062   -0.281189   -0.277391  -0.384879  
O  8.63528   2.15726  -1.20235    -0.0821889  -0.247029  -0.150149  
C  6.13412   1.08971  -0.57635     0.983147    0.664409  -0.191536  
C  4.83105   0.757044 -0.386886   -0.132533    0.209441  -0.24711   
C -0.281954 -0.187493 -0.953563    0.237053    0.190773  -0.554815  
C -1.55304  -0.684996 -0.919532   -0.946868    0.272487  -0.324006  
H -3.72621  -2.2915    2.1823     -0.337159    0.219414   0.585069  
H -2.8475   -3.59887   1.45528    -0.390253   -0.0473013 -0.368854  
H -4.60389  -3.35227   1.03587     0.841488    0.279028   0.208599  
H -4.53275  -0.441243 -0.391      -0.18752     0.0430694 -0.187136  
H -4.03386  -1.51426  -1.7282     -0.0608675  -0.114869   0.195401  
H -5.21099  -2.09892  -0.499465    0.32021     0.381987  -0.269098  
H -1.34035  -2.35695   2.00606     0.00414023 -0.0500368 -0.0173706 
H  0.91778  -1.6287    1.87252     0.212208    0.13562    0.00931828
H  2.60623  -0.72499  -0.95695    -0.0770396  -0.404524  -0.265032  
H  1.97169   1.67148   0.799449   -0.935919   -0.095055   0.480192  
H  3.56363   3.76596   0.423987   -0.4055      0.380396   0.133621  
H  5.84049   4.42445   0.108182    0.207944   -0.381462   0.0299262 
H  6.87566   0.353108 -0.880172   -0.139163    0.244237   0.110712  
H  4.52962  -0.252217 -0.583949    0.026711   -0.255611   0.132638  
H -0.026548  0.461099 -1.80053     0.166313   -0.31817    0.44228   
H -2.22907  -0.399961 -1.73014     0.201087   -0.14275    0.414663  
36
Energy=-233.503461236 Properties=species:S:1:pos:R:3:forces:R:3
C  1.03546   -4.9619    2.54918  -1.01883    -0.324178    0.105689 
N  2.16682   -4.12823   2.40158   0.757627    1.18569    -0.105673 
C  3.46721   -4.65862   2.76669  -0.237004    0.0246427  -0.589279 
C  2.03137   -2.9235    1.73714   0.101179   -0.816652    0.494636 
C  0.800631  -2.54939   1.18011  -0.280715   -0.167655   -0.308023 
C  0.629731  -1.35684   0.526713  0.581103    0.0991823   0.467909 
C  1.70985   -0.454729  0.424822 -1.0348      0.0562782  -0.134486 
C  1.5404     0.834769 -0.165393 -0.323319    0.687823   -1.22704  
C  0.433123   1.31119  -0.787295 -1.60115    -0.250463   -0.761555 
C  0.114526   2.49952  -1.58105   2.31532     0.879593    0.826753 
C -1.09337    3.0324   -2.05319   0.506313   -0.705445    0.441672 
C -1.157      4.27753  -2.63877  -0.531877   -0.349246   -0.406599 
C -0.0128495  5.03046  -2.81464   0.899724    0.138898    0.465574 
N -0.0756021  6.36057  -3.31944  -0.909869   -0.00134384 -0.501695 
O -1.07632    6.65536  -3.96389   0.262035   -0.0494476   0.184565 
O  0.825023   7.1349   -3.0838    0.345166   -0.0467904   0.0906728
C  1.23085    4.51728  -2.38591  -0.340041    0.807269   -0.412693 
C  1.26551    3.29817  -1.78832  -0.0196539  -0.0509036  -0.296549 
C  2.94014   -0.847556  0.937071  0.625103    0.508516    0.161186 
C  3.09008   -2.02454   1.61275   0.676805   -0.223416    0.0659384
H  1.25585   -5.78745   3.21267   0.107103   -0.0454542   0.355457 
H  0.744204  -5.42891   1.59416  -0.17826     0.196496    0.0384905
H  0.181948  -4.37406   2.96994   0.500084   -0.569533   -0.288133 
H  4.2243    -3.92522   2.4703   -0.0705374  -0.58995     0.210592 
H  3.55813   -4.85922   3.83858  -0.157128    0.0297612  -0.113537 
H  3.61639   -5.591     2.19592   0.18172     0.164324    0.283394 
H -0.0371774 -3.22591   1.19232  -0.00957632 -0.0378294   0.0989401
H -0.349766  -1.11048   0.155696  0.05615     0.0672728  -0.10715  
H  2.43931    1.41623  -0.236331  0.335827    0.243629    0.26519  
H -0.458204   0.719448 -0.827562 -0.351983   -0.81626     0.521483 
H -1.99102    2.46888  -1.9455   -0.480097   -0.305397    0.1165   
H -2.12809    4.6075   -3.00613   0.375863    0.209986    0.140184 
H  2.13322    5.10605  -2.54036  -0.291711   -0.0980115   0.0403636
H  2.21771    2.89861  -1.50201   0.190191    0.0119291   0.0987691
H  3.82736   -0.207915  0.853715 -0.535609   -0.0791972  -0.0514119
H  4.07995   -2.25242   2.01719  -0.445156    0.215881   -0.170132 
36
Energy=-233.216891837 Properties=species:S:1:pos:R:3:forces:R:3
C -4.31975   -0.964133  -0.516993   -0.600226  -0.866962   0.400556 
N -3.50874   -0.189115  -1.3763      1.20612    0.527451  -0.277985 
C -4.14249    0.622647  -2.39847    -0.221798  -0.241547   0.461034 
C -2.15989   -0.0656991 -1.09961    -0.810386  -0.175329  -0.116147 
C -1.60735   -0.662614   0.0420359   0.177267   0.089369   0.318477 
C -0.272393  -0.57014    0.338118    0.0683865  0.203918  -0.696728 
C  0.591115   0.122642  -0.536666   -0.0192542 -0.511393   0.623544 
C  2.00384    0.17      -0.330279    1.23266    0.469154   1.16859  
C  2.65231   -0.115466   0.826346   -0.161599  -0.492289   1.41823  
C  4.03188   -0.012787   1.30243     0.838219   0.718981  -2.27651  
C  4.7267    -0.695989   2.31057    -0.976864   0.326357  -0.55931  
C  6.09051   -0.574998   2.46125     0.0832938  0.0805825  0.635077 
C  6.81671    0.262617   1.63787    -0.611637   0.0202816 -1.05442  
N  8.23871    0.304666   1.7045      1.01792    0.487416   1.05763  
O  8.71399    0.893127   2.66962    -0.262617  -0.318251  -0.41852  
O  8.90599   -0.235471   0.850547   -0.386803   0.0608237 -0.166159 
C  6.15207    0.9972     0.631585    1.17159   -0.23155    0.453283 
C  4.8107     0.842493   0.48544    -0.249173   0.0689453  0.278825 
C  0.0336656  0.752163  -1.64269     0.430061   0.151208  -0.631431 
C -1.2923     0.626895  -1.94344    -0.525726   0.569311  -0.568263 
H -5.28346   -0.492787  -0.377579   -0.405007   0.0660526 -0.104206 
H -3.88603   -1.03883    0.493593   -0.397873  -0.135325  -0.541806 
H -4.47218   -1.984     -0.950257    0.023754   0.451139   0.450243 
H -4.00122    1.67781   -2.14238    -0.108663   0.0597328 -0.198266 
H -3.73349    0.434679  -3.39589    -0.101926  -0.0735646  0.145278 
H -5.21921    0.382218  -2.38242     0.490549   0.18833   -0.19659  
H -2.23554   -1.16003    0.761544    0.233527  -0.16186   -0.0348407
H  0.0972307 -1.0837     1.2084      0.131431   0.0714229  0.0233352
H  2.5764     0.604166  -1.12705     0.150375  -0.0385335 -0.437761 
H  2.10443   -0.456748   1.6805     -0.966421  -0.428891   0.133442 
H  4.19183   -1.33816    2.97124    -0.295293  -0.379033   0.302905 
H  6.55151   -1.11553    3.28717     0.106537   0.135381  -0.375037 
H  6.72462    1.66884   -0.00548621 -0.136011  -0.208869   0.157846 
H  4.30784    1.43315   -0.253853   -0.0901964  0.0861835 -0.21505  
H  0.645894   1.33922   -2.33824    -0.0514171 -0.344046   0.422848 
H -1.65422    1.12264   -2.8482      0.0172039 -0.224596   0.417891 
36
Energy=-233.379190721 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69878     0.902551  0.79886    1.10493     0.691319    0.11722   
N  5.98334    -0.291152  1.04402   -0.706183   -0.27274     0.428749  
C  6.67354    -1.35155   1.75505   -0.831773   -0.263876   -0.306176  
C  4.6227     -0.330604  0.802533   0.953629    0.0756896   0.151682  
C  3.94291     0.811423  0.356876  -0.302296    0.252956    0.0649501 
C  2.59748     0.802281  0.0959884  0.254254   -0.718463   -0.0481124 
C  1.86356    -0.392716  0.251476  -0.0232208   0.871969   -0.561618  
C  0.481674   -0.454848 -0.104081  -1.36091     0.534583    0.0946098 
C -0.302254    0.562203 -0.540956  -0.112906    1.39678     0.803853  
C -1.75084     0.70302  -0.698355  -0.226147   -2.21429    -0.671658  
C -2.67188     1.72175  -0.41593    1.01843    -0.293387   -0.140071  
C -4.00367     1.60807  -0.748704   0.0626175   0.467297    0.501443  
C -4.4836      0.457635 -1.34291    0.260445   -0.10877    -0.471408  
N -5.83494     0.397435 -1.78926   -0.125313   -1.15823     0.0152782 
O -6.17964    -0.66722  -2.2906    -0.0832375   0.332142   -0.0135276 
O -6.57886     1.34026  -1.63463    0.139318    0.329278    0.0752357 
C -3.59737    -0.607955 -1.61324   -1.09073     0.191032   -0.11872   
C -2.28393    -0.463211 -1.29942   -0.0912918  -0.0551197   0.399418  
C  2.53021    -1.51074   0.737219  -0.364266   -0.709828   -0.0397864 
C  3.87657    -1.49751   0.96404    0.449117   -0.608572    0.505791  
H  6.02125     1.74563   0.776303   0.306142    0.275534    0.326673  
H  7.18259     0.894428 -0.191516   0.212562   -0.125728    0.22386   
H  7.46011     1.06826   1.60136   -0.446599   -0.0594287  -0.684834  
H  6.97723    -2.10098   1.01678    0.161561   -0.188307    0.235414  
H  7.55445    -1.01018   2.30726   -0.316525    0.154403   -0.215536  
H  5.94306    -1.79752   2.45139    0.537197   -0.00259042 -0.067575  
H  4.45252     1.75613   0.269852  -0.189206   -0.00236561 -0.20966   
H  2.14159     1.70089  -0.281392  -0.119798   -0.0180365   0.0803755 
H  0.00128871 -1.38182   0.143169  -0.207898   -0.417959    0.00262492
H  0.117691    1.53328  -0.70495    0.741728    0.417506    0.0483834 
H -2.33471     2.61549   0.0557333  0.219866    0.463269    0.259515  
H -4.66028     2.4311   -0.468824  -0.00556824 -0.32327    -0.299464  
H -3.98143    -1.51977  -2.06697    0.0554468   0.309859    0.0864704 
H -1.62547    -1.29105  -1.47093    0.211838   -0.147123   -0.18179   
H  2.00697    -2.45785   0.917365   0.0127701   0.508225   -0.203782  
H  4.33908    -2.42419   1.31432   -0.0979891   0.416239   -0.187826  
36
Energy=-234.181431152 Properties=species:S:1:pos:R:3:forces:R:3
C  4.45065   2.10734   4.21084   0.152712   -0.170627   -0.30702   
N  3.92801   0.767304  4.02821   0.125586    0.213073    0.117965  
C  4.2375   -0.2351    5.01733   0.0545133   0.0271709   0.211031  
C  3.20121   0.450338  2.92171  -0.148331    0.33769    -0.347177  
C  2.71582   1.44575   2.03973   0.0248264  -0.308892    0.170332  
C  1.94251   1.13321   0.951487 -0.160548   -0.0789731  -0.00497152
C  1.60769  -0.195397  0.636776  0.0260365   0.182101    0.151401  
C  0.793048 -0.580336 -0.48097   0.078493   -0.294863   -0.0207365 
C  0.21553   0.242484 -1.37272  -0.0689548   0.386846   -0.369606  
C -0.553502 -0.134989 -2.53759  -0.0545148  -0.0775473   0.174166  
C -0.827646 -1.47076  -2.8784    0.136996   -0.0247789   0.171363  
C -1.56792  -1.78093  -3.99055  -0.0473821  -0.0478889  -0.166413  
C -2.05079  -0.767575 -4.81089  -0.00718672  0.5743     -0.145404  
N -2.80432  -1.06668  -5.98639  -0.118489   -0.328709   -0.220482  
O -3.07581  -2.23761  -6.20963   0.0994156   0.175712    0.144523  
O -3.13958  -0.151601 -6.72048   0.117764   -0.020052    0.245529  
C -1.78706   0.574551 -4.50684   0.124631   -0.411412    0.203395  
C -1.06206   0.873075 -3.37649   0.0413681   0.135214    0.0341846 
C  2.11112  -1.17991   1.49498   0.161219    0.27995     0.0662155 
C  2.8808   -0.871359  2.59326  -0.0605718  -0.362578    0.0599946 
H  5.20248   2.10847   4.99232   0.0581925  -0.0919343   0.111906  
H  3.67858   2.82781   4.49188  -0.103466   -0.0381866  -0.0645024 
H  4.946     2.44516   3.28845  -0.176801   -0.00397919  0.165135  
H  3.3373   -0.796749  5.29453   0.117669    0.0975876  -0.0283349 
H  4.99921  -0.94612   4.67547  -0.0411678   0.0250726  -0.0983502 
H  4.63122   0.251546  5.91402  -0.14425    -0.0585021  -0.112402  
H  2.91584   2.48092   2.22449   0.100355    0.237183    0.122486  
H  1.55556   1.94996   0.35662   0.0901008  -0.111145   -0.0381084 
H  0.670072 -1.65318  -0.598608 -0.00233388  0.0997777   0.0539231 
H  0.353051  1.31559  -1.25911  -0.0646922  -0.16933    -0.0123756 
H -0.446067 -2.27638  -2.26366  -0.0600669   0.121928   -0.0689696 
H -1.77116  -2.79947  -4.27012  -0.0405355  -0.162989    0.0297264 
H -2.14927   1.33296  -5.1737   -0.0963934   0.184289   -0.0577898 
H -0.868398  1.90908  -3.11636  -0.0223298  -0.144795   -0.0937507 
H  1.90521  -2.21224   1.29085  -0.0947623  -0.274724   -0.0747088 
H  3.23456  -1.69238   3.20142   0.0029003   0.104013   -0.00217269
36
Energy=-233.247721105 Properties=species:S:1:pos:R:3:forces:R:3
C  0.478305   4.87365   3.20422    0.334338    0.0309025    0.463843   
N  1.53357    3.89723   3.01467    0.15854     0.357555    -0.118578   
C  2.83013    4.16953   3.5837     0.0500761   0.109235     0.179002   
C  1.3239     2.78911   2.25233   -0.473499   -0.347601    -0.379606   
C  0.0246478  2.39994   1.84632    0.652529    0.109417     0.26312    
C -0.194446   1.25797   1.11979    0.183865   -1.11777     -0.436559   
C  0.8612     0.421565  0.716809   1.3669      1.13669      0.0458189  
C  0.928007  -0.802446 -0.0682054 -1.59602    -1.30166     -0.82217    
C  1.24559   -0.99706  -1.35935   -0.015258    1.67117     -0.102204   
C  1.13652   -2.15144  -2.23615    0.106517   -1.45367      0.7806     
C  0.41242   -2.26156  -3.4358     0.189798    0.80703      0.506775   
C  0.343567  -3.45079  -4.11556    0.136741   -0.350666    -0.0789341  
C  0.985281  -4.5778   -3.6145     0.174899    0.0438712    0.404194   
N  0.901407  -5.82929  -4.29706    0.064076   -0.628945    -0.198341   
O  1.18373   -6.83835  -3.6672    -0.0502035   0.374527    -0.0947707  
O  0.567265  -5.84592  -5.4704    -0.00744474  0.292689     0.349297   
C  1.70693   -4.50633  -2.41558   -0.276415    0.0872984   -0.417669   
C  1.78653   -3.30231  -1.75494   -0.0568599  -0.153972    -0.000260412
C  2.14741    0.822596  1.09638   -0.300885    0.616886     0.159733   
C  2.37236    1.96329   1.83261    0.168704   -0.0549049    0.0689287  
H -0.340786   4.4099    3.74272   -0.319836   -0.0650333    0.201631   
H  0.0771646  5.27315   2.26953    0.2321     -0.0375444   -0.0817377  
H  0.843748   5.70294   3.82794    0.00217534 -0.267356    -0.330789   
H  3.49945    3.31274   3.44025   -0.267362    0.441989     0.249019   
H  3.3073     5.05891   3.15482   -0.0832439  -0.0525102   -0.13981    
H  2.72259    4.34836   4.65717    0.0108825  -0.0323195    0.0661612  
H -0.830232   2.97803   2.13043   -0.158658    0.179244     0.0517545  
H -1.21903    0.99052   0.897605   0.0561557  -0.0538598   -0.18538    
H  0.517792  -1.63026   0.503118  -0.13563    -0.392721    -0.227774   
H  1.66925   -0.169251 -1.92381   -0.269322    0.455281     0.156269   
H -0.110001  -1.40103  -3.83464    0.051461    3.34906e-05  0.119228   
H -0.220022  -3.55128  -5.02615   -0.0683209   0.0730921   -0.140138   
H  2.16814   -5.39916  -2.03977    0.162165   -0.142712     0.0763849  
H  2.3601    -3.22654  -0.836389  -0.136493   -0.0533996   -0.152393   
H  2.99245    0.233928  0.79782    0.197528   -0.171828    -0.0854191  
H  3.39718    2.20424   2.07914   -0.0839988  -0.108444    -0.149227   
36
Energy=-233.201867453 Properties=species:S:1:pos:R:3:forces:R:3
C  0.414603 -5.70007  -0.161257   0.32165   -0.00583103 -0.168826  
N  0.733009 -4.70837  -1.1699    -0.121279  -0.222961   -0.0496488 
C  0.763417 -5.11676  -2.55239   -0.164972  -0.149259   -0.0844803 
C  1.04949  -3.43403  -0.810802   0.0634289  0.49375     0.570199  
C  0.841608 -2.95851   0.506396   0.169344  -0.291664   -0.600926  
C  1.11379  -1.66166   0.858634   0.0469565  0.776187   -0.254788  
C  1.63691  -0.737351 -0.0624199 -1.42455   -1.12934    -0.584412  
C  1.77796   0.685208  0.162006   0.544859   1.54391     0.914723  
C  0.889695  1.6859    0.286061  -0.211979  -1.70078    -0.769387  
C  1.10048   3.08966   0.581272   0.843748   1.03247     0.565397  
C  1.62165   4.04015  -0.31346   -0.187854  -0.910423    0.00409165
C  1.86073   5.33099   0.0835745  0.116922   0.520545    0.478964  
C  1.59997   5.71653   1.39368   -0.28945   -0.728633    0.177059  
N  1.86128   7.0504    1.8314     0.433934   1.19711     0.360006  
O  3.02299   7.43104   1.84404   -0.488876  -0.393808   -0.226533  
O  0.925456  7.74952   2.18372    0.206118  -0.620192   -0.144346  
C  1.09029   4.7919    2.31487    0.0822002  0.503442   -0.57116   
C  0.834225  3.50611   1.89818   -0.0851409 -0.297624   -0.234622  
C  1.86685  -1.21704  -1.35712    0.0171235 -0.0705391   0.478717  
C  1.58778  -2.5153   -1.71833    0.153003   0.0136781  -0.0422784 
H  0.151676 -6.63804  -0.637743  -0.0543871 -0.0519313  -0.18425   
H -0.423989 -5.40368   0.47362    0.0447253  0.0759242  -0.0870747 
H  1.29625  -5.89538   0.467124  -0.169234   0.0967647   0.038579  
H  0.897881 -4.24679  -3.20639   -0.19673   -0.49111     0.204586  
H  1.55963  -5.83956  -2.76743    0.0856393  0.0837443   0.127875  
H -0.185008 -5.59775  -2.80741   -0.0604056  0.0122777  -0.0482938 
H  0.429801 -3.59997   1.25784   -0.0389167 -0.207257    0.147918  
H  0.872472 -1.35177   1.8668     0.115483   0.12517    -0.0349354 
H  2.83136   0.893585  0.325968   0.150381   0.575392   -0.0508427 
H -0.165639  1.46964   0.134826  -0.0284971 -0.24535     0.0743228 
H  1.8491    3.75688  -1.33354   -0.0555383 -0.0770016   0.108961  
H  2.27374   6.06308  -0.587528   0.0245964  0.0357273  -0.195599  
H  0.925345  5.11159   3.32565   -0.125799  -0.0234775   0.210067  
H  0.418911  2.78462   2.59492    0.142135   0.113779   -0.0787247 
H  2.28527  -0.561486 -2.09532    0.051477   0.255965   -0.185131  
H  1.80044  -2.80649  -2.73768    0.0898816  0.161338    0.134795  
36
Energy=-233.021710464 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91326   -1.44321    0.601778  -0.292444    0.0402265   0.205005 
N  6.0503    -0.280676   0.679518  -0.0315317  -0.0640262  -0.150289 
C  6.6543     1.0024     0.940358   0.276953   -0.00623853  0.20052  
C  4.70114   -0.402255   0.545206  -0.358719   -0.453725   -0.190143 
C  4.10403   -1.6002     0.0839577  0.0248138   0.544859    0.205517 
C  2.74955   -1.70958   -0.0987222 -1.0691      0.156051   -0.0996604
C  1.87492   -0.645943   0.184208   0.0679953   2.38206    -0.18284  
C  0.451414  -0.419053  -0.0764193 -0.668839   -2.37809    -0.285167 
C -0.385182   0.628902  -0.164028   1.36004     1.08392     0.760202 
C -1.82315    0.729277  -0.35353   -0.665237   -1.35324    -0.602398 
C -2.76518    1.36399    0.474316   1.10186     0.00667454 -0.0234932
C -4.10688    1.30535    0.196003  -0.50746    -0.137082   -0.435428 
C -4.55806    0.598869  -0.913199   0.825703   -0.349678   -0.133926 
N -5.95211    0.50055   -1.20654   -1.40501     0.141676   -0.222164 
O -6.49065    1.46189   -1.7361     0.493165   -0.33507     0.304732 
O -6.5487    -0.523637  -0.917081   0.612889    0.322256   -0.089438 
C -3.64733   -0.0548238 -1.75377   -0.47644     0.344429    0.445079 
C -2.30269    0.0301194 -1.47594   -0.00431211 -0.0379364   0.0776556
C  2.46491    0.528519   0.665648   1.08218    -0.158147    0.156979 
C  3.82447    0.646631   0.843048  -0.184226    0.261206    0.173647 
H  7.75296   -1.33028    1.27861    0.162516    0.17968     0.157279 
H  7.31497   -1.6067    -0.401242  -0.0918094   0.0298545  -0.106293 
H  6.36008   -2.33819    0.923193   0.232408    0.306506   -0.119775 
H  7.48272    1.19795    0.248894  -0.112794   -0.10711     0.0262931
H  5.93758    1.82915    0.86666    0.349681   -0.405276   -0.189749 
H  7.0472     1.00742    1.96089    0.168661    0.106042    0.0911384
H  4.70795   -2.44719   -0.168255   0.116555   -0.164263   -0.11684  
H  2.36963   -2.63436   -0.512373  -0.137587    0.00480518  0.0457443
H  0.0481744 -1.42331   -0.170379  -0.912621   -0.0626228  -0.203851 
H  0.0250105  1.6332    -0.0834673  0.304465    0.0471531   0.221145 
H -2.43731    1.90444    1.35349    0.0620961  -0.0737418  -0.0644087
H -4.83829    1.77384    0.830403   0.00963243  0.144352    0.153312 
H -4.02748   -0.615022  -2.58608    0.0255143  -0.0979427  -0.231914 
H -1.58385   -0.452971  -2.13043   -0.162874    0.0445395   0.139474 
H  1.84349    1.36497    0.91851   -0.0682675   0.141549    0.0503659
H  4.19823    1.5867     1.2247    -0.127856   -0.103656    0.0336879
36
Energy=-233.708244383 Properties=species:S:1:pos:R:3:forces:R:3
C  6.59347   1.89048     0.293646   0.308353   -0.231032    0.40773   
N  6.06641   0.557094    0.510963   0.259777    0.0182169  -0.110141  
C  6.99103  -0.502618    0.828863   0.16756     0.0111774   0.0834503 
C  4.74058   0.298392    0.342673  -0.502775    0.317514   -0.149324  
C  3.78835   1.33931     0.223939   0.229089   -0.381371    0.0670651 
C  2.44696   1.08225     0.103308  -0.202175   -0.238439    0.130654  
C  1.94379  -0.229944    0.0669497  0.540545    0.323213    0.0427646 
C  0.550081 -0.556773   -0.0423422 -0.931138   -0.0251647  -0.0822047 
C -0.476812  0.309139   -0.0806264  0.910425    0.456524    0.559348  
C -1.90277   0.0653096  -0.179401  -0.939947   -0.827824   -0.475756  
C -2.72748  -0.38639     0.86531    0.813573    0.139163   -0.0680333 
C -4.05302  -0.666237    0.651563  -0.510235    0.0832037  -0.24648   
C -4.60058  -0.51747    -0.617708   0.409504    0.142521   -0.265593  
N -5.97295  -0.827916   -0.861388  -0.793317   -0.218792   -0.290489  
O -6.25108  -1.38366    -1.91421    0.305465    0.279898    0.283558  
O -6.80866  -0.520447   -0.0272916  0.544555   -0.0948217  -0.0140987 
C -3.80458  -0.0795955  -1.68446   -0.260179   -0.221709    0.517967  
C -2.48193   0.218777   -1.45203    0.182587    0.141114    0.11935   
C  2.88969  -1.25772     0.157455  -0.00420206  0.364255   -0.0799059 
C  4.23632  -1.00547     0.286988  -0.0634838  -0.238935    0.019493  
H  6.07068   2.58772     0.939022  -0.0676519   0.264694    0.184683  
H  6.48456   2.24417    -0.734551   0.0180343  -0.22023    -0.0682159 
H  7.65529   1.92276     0.579636  -0.337382   -0.124484   -0.214617  
H  6.45972  -1.36031     1.25866    0.265376    0.354097   -0.0252643 
H  7.56012  -0.847582   -0.0427823 -0.101056    0.00907729 -0.082809  
H  7.71585  -0.141288    1.56368   -0.0535931  -0.0104915   0.0353335 
H  4.09506   2.36415     0.260536   0.134072    0.225794   -0.0364267 
H  1.7718    1.92738     0.0791778  0.0105812  -0.0947551  -0.110226  
H  0.344621 -1.62031    -0.123704  -0.0970409   0.0608094   0.0653424 
H -0.265218  1.37404    -0.0129908  0.124628   -0.0267126  -0.0748471 
H -2.31752  -0.526671    1.85767    0.0807954   0.0180402  -0.125886  
H -4.69025  -1.02719     1.43932   -0.0423935   0.00165462  0.183851  
H -4.24849  -0.00107579 -2.65804   -0.0382012   0.0718695  -0.21321   
H -1.85841   0.579832   -2.26402   -0.103977   -0.10821     0.111633  
H  2.56444  -2.27851     0.113262  -0.136185   -0.276462    0.00414369
H  4.90032  -1.85685     0.344764  -0.119987    0.0565968  -0.0828364 
36
Energy=-233.106090279 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62506   2.09105    0.482779  -0.143507   -0.337506    0.0858534
N  5.52882   1.87527    1.40685    0.122786    0.322557   -0.194289 
C  5.66077   2.38019    2.75103    0.24007    -0.0608599   0.146025 
C  4.41988   1.18438    1.02478   -0.37046    -0.293564   -0.59693  
C  4.17278   0.864897  -0.33214    0.115718    0.0827741   0.673879 
C  3.0331    0.211988  -0.725574  -0.854652   -0.272217    0.125963 
C  2.05674  -0.197997   0.199074   0.530729    1.87541     0.698339 
C  0.734346 -0.704974  -0.112338  -1.17393    -1.19732    -1.0818   
C -0.434284 -0.13006   -0.443333   1.87799     1.01306    -0.364319 
C -1.65801  -0.713382  -0.962936  -0.872711   -1.45893     0.434221 
C -2.03114  -0.852941  -2.31086    0.809349    0.507942    0.515681 
C -3.18815  -1.49995   -2.66272   -0.690467   -0.0999428   0.159928 
C -4.02207  -2.02023   -1.67942    0.479533    0.216765    0.599207 
N -5.24086  -2.67935   -2.02467   -1.13094    -0.459107   -0.401383 
O -6.10037  -2.0279    -2.6004     0.634065   -0.109867    0.163566 
O -5.38161  -3.85367   -1.72493    0.344739    0.545709    0.102188 
C -3.68616  -1.88949   -0.325394  -0.160739   -0.130269   -0.710265 
C -2.51201  -1.25771    0.0132593  0.140176    0.12288    -0.0832032
C  2.31594   0.0951386  1.54299    0.239984   -0.0409815  -0.41733  
C  3.4541    0.757486   1.94263    0.11345    -0.0735042   0.213244 
H  7.56611   2.1189     1.02094    0.123547    0.0178892   0.237947 
H  6.53267   3.02733   -0.0730921 -0.129568    0.0417548  -0.0587298
H  6.68501   1.2512    -0.225286  -0.00328504  0.297755    0.219057 
H  6.1979    3.3362     2.76452   -0.118502   -0.1643     -0.136211 
H  4.69315   2.51818    3.24833    0.244485    0.12602    -0.365992 
H  6.22708   1.65699    3.34447    0.146436    0.0244867   0.243614 
H  4.86308   1.16007   -1.09508    0.143516    0.107933   -0.166576 
H  2.88195   0.0556782 -1.78548   -0.11245    -0.11512     0.0485993
H  0.809503 -1.78856   -0.124324  -0.545324   -0.336971   -0.178558 
H -0.500951  0.955724  -0.443635   0.266797    0.130737    0.040874 
H -1.40567  -0.439488  -3.09212    0.0508746  -0.0471998   0.128553 
H -3.49199  -1.59948   -3.6897     0.0851848   0.00881056 -0.180056 
H -4.36314  -2.27671    0.411386  -0.0438387  -0.114732    0.219449 
H -2.22791  -1.1681     1.05716   -0.0879994  -0.00644597 -0.180217 
H  1.61567  -0.213399   2.29412   -0.266794   -0.0410851   0.155837 
H  3.58008   0.939484   3.00097   -0.00427051 -0.0825566  -0.0961646
36
Energy=-233.744694986 Properties=species:S:1:pos:R:3:forces:R:3
C  4.90432  -1.14193    4.19511   -0.0810266  0.0884864  -0.349069  
N  3.94298  -2.00614    3.53842    0.178157   0.183763    0.335854  
C  3.85384  -3.37113    3.9947    -0.043237  -0.137377   -0.143343  
C  3.18573  -1.55285    2.502     -0.0783983  0.467606   -0.171576  
C  3.11426  -0.176379   2.17864   -0.217235  -0.415471   -0.053463  
C  2.31458   0.288293   1.16645   -0.247633  -0.0576434  -0.0509491 
C  1.53859  -0.57848    0.377217   0.217156   0.0962127   0.413661  
C  0.662699 -0.139205  -0.672292  -0.313845   0.00958122 -0.420702  
C  0.325955  1.12765   -0.968022   0.105989   0.196057    0.525312  
C -0.529804  1.59916   -2.03554   -0.200235  -0.0937458  -0.55889   
C -1.70359   0.941856  -2.44269    0.445667  -0.212966    0.334305  
C -2.44999   1.41007   -3.49375   -0.0423305  0.204624   -0.525994  
C -2.04371   2.54561   -4.18549    0.536747   0.179478    0.333366  
N -2.796     3.03723   -5.2952    -0.552841   0.188431   -0.905719  
O -2.9767    2.28539   -6.24215    0.0771596  0.0537754   0.570124  
O -3.21674   4.182     -5.26147    0.39848   -0.339654    0.244778  
C -0.872862  3.21933   -3.81331   -0.582977  -0.285708    0.0666995 
C -0.145084  2.75215   -2.74348    0.0650953 -0.0164365   0.29693   
C  1.63152  -1.94161    0.681321   0.263535   0.233913    0.0500939 
C  2.42608  -2.41272    1.7014    -0.19805   -0.111781   -0.206358  
H  5.86468  -1.6399     4.27054    0.208831  -0.273411    0.0294185 
H  4.59879  -0.855287   5.20439   -0.166822  -0.00812207 -0.0170421 
H  5.05909  -0.236206   3.59011    0.0393324 -0.417797    0.391314  
H  4.77405  -3.92011    3.76127   -0.0149805  0.0138001   0.05823   
H  3.6611   -3.45756    5.07081    0.129723   0.302101   -0.0815968 
H  3.02101  -3.85705    3.47879    0.284056  -0.0108179   0.360186  
H  3.66392   0.545298   2.74678    0.0180638  0.207372    0.111     
H  2.26251   1.35848    1.01588    0.0559856 -0.102041   -0.116169  
H  0.27837  -0.94405   -1.29235   -0.0922112  0.0847592   0.00304824
H  0.72451   1.9315    -0.352915   0.105632  -0.097438   -0.138039  
H -2.02872   0.0454051 -1.92966    0.0877646  0.118913    0.0425118 
H -3.3414    0.907071  -3.82434   -0.147548  -0.115822    0.0562314 
H -0.570169  4.07631   -4.38343    0.109496   0.213021   -0.0136546 
H  0.752383  3.2763    -2.42995   -0.110178  -0.0990107  -0.120725  
H  1.07797  -2.65059    0.0976413 -0.191229  -0.165648   -0.171323  
H  2.44523  -3.48113    1.86641   -0.0460924  0.118997   -0.178449  
36
Energy=-233.477472665 Properties=species:S:1:pos:R:3:forces:R:3
C  6.90178  -0.166553   -1.34577    0.238471    0.476726    0.168082  
N  6.0966    0.28699    -0.228235   0.421005   -0.433584    0.172544  
C  6.75679   0.96837     0.857557   0.129671    0.137109    0.0605131 
C  4.76583   0.00561927 -0.174164  -0.468986   -0.282046   -0.307418  
C  4.06256  -0.485514   -1.30046    0.330637    0.139608    0.557972  
C  2.71278  -0.72356    -1.26308   -0.863907   -0.055052    0.338167  
C  1.95524  -0.515799   -0.0971781  0.826673    1.77647     0.366371  
C  0.507252 -0.50489     0.0510741 -0.76607    -1.42094    -0.781619  
C -0.444006  0.436243    0.174179   0.95044     0.209132   -0.09581   
C -1.87507   0.231277    0.203393  -0.241886   -0.241597    0.239265  
C -2.47286  -1.03673     0.101359   0.334439    0.0410204  -0.0187499 
C -3.83589  -1.18322     0.143078  -0.299004    0.0502485  -0.167609  
C -4.65291  -0.0660654   0.275221   0.149482    0.420228   -0.0940316 
N -6.07475  -0.197422    0.291451  -0.637093    0.0059148   0.185559  
O -6.71506   0.657402    0.886344   0.317165   -0.105383   -0.214476  
O -6.59201  -1.14785    -0.272274   0.433529    0.111681    0.116623  
C -4.0909    1.21406     0.368654   0.00441195 -0.540029    0.0346063 
C -2.72167   1.34529     0.347654   0.246376    0.0555282  -0.0271165 
C  2.65752  -0.0557994   1.02284    0.335608    0.00795074 -0.348982  
C  4.01063   0.192665    0.98864   -0.0833389  -0.0929578   0.157332  
H  6.59613   0.363913   -2.24083   -0.0175697   0.146125   -0.37719   
H  6.80972  -1.2368     -1.54639   -0.0402668  -0.0055014   0.252187  
H  7.95913   0.0818401  -1.17079   -0.383945   -0.164042    0.0810813 
H  6.10707   1.0002      1.74045    0.515591    0.0468056  -0.327054  
H  7.70801   0.503057    1.14266   -0.201439   -0.15446    -0.128796  
H  6.97919   1.99536     0.554712   0.0225545   0.151128    0.0571494 
H  4.56941  -0.651664   -2.22848    0.171554   -0.0412963  -0.182089  
H  2.23095  -1.03944    -2.1789    -0.121712   -0.0345893   0.0923098 
H  0.210507 -1.54817    -0.0078487 -0.662376   -0.124412   -0.0582204 
H -0.143145  1.48069     0.218625   0.0589057  -0.103881    0.00874513
H -1.85631  -1.91853    -0.0203794 -0.0567423   0.132354    0.0489274 
H -4.30548  -2.14645     0.0504835 -0.0136474  -0.175479    0.02402   
H -4.74774   2.05921     0.441891  -0.0732572   0.196013    0.0794264 
H -2.27133   2.32863     0.440962  -0.112717   -0.127184   -0.0624712 
H  2.1341    0.0995537   1.94569   -0.202677    0.0893839   0.195422  
H  4.47735   0.540865    1.89969   -0.239881   -0.0909974  -0.0446712 
36
Energy=-233.168703872 Properties=species:S:1:pos:R:3:forces:R:3
C  4.607     -3.59256      3.23298    0.0589812    0.0665814  -0.338398  
N  3.48704   -3.64074      2.31344   -0.102454     0.0700345   0.31608   
C  2.92544   -4.9275       1.98474    0.154765    -0.23437    -0.116624  
C  3.00245   -2.50093      1.74858    0.132406     0.493028    0.14938   
C  3.38953   -1.2193       2.20894   -0.236347    -0.363385   -0.283846  
C  2.86614   -0.070219     1.67449   -0.612425     0.772585   -0.414381  
C  1.93328   -0.0993544    0.623174  -1.56738     -1.24551    -1.32772   
C  1.11245    0.908303    -0.0544514  1.53679      1.83428     1.27117   
C  0.261601   0.938851    -1.09412   -0.868712    -1.6766     -0.912314  
C -0.484988   2.00119     -1.7528     0.847491     1.11588     1.2374    
C -1.44857    1.92628     -2.77333    0.559517    -0.832482    0.420581  
C -2.04299    3.05752     -3.27137   -0.0946149    0.507145    0.0780014 
C -1.6867     4.30711     -2.7768     0.376318    -0.218082    0.371013  
N -2.27982    5.49593     -3.30029   -0.321653     0.938161   -0.42179   
O -1.54301    6.31123     -3.83605   -0.074196    -0.432414    0.366067  
O -3.48342    5.65856     -3.18389    0.381012    -0.435207   -0.0202768 
C -0.721775   4.41921     -1.76703   -0.242593    -0.132511   -0.456282  
C -0.149154   3.27543     -1.26075   -0.197074     0.51373    -0.15305   
C  1.57236   -1.36686      0.151597   0.712145    -0.969419    0.494894  
C  2.0882    -2.52363      0.689767  -0.247506    -0.152132   -0.331565  
H  5.03546   -4.58213      3.34759   -0.051029    -0.188322   -0.0551937 
H  4.32364   -3.23637      4.22645   -0.0862319    0.0874014  -0.00980832
H  5.39807   -2.94552      2.82573   -0.204936    -0.0794596   0.13645   
H  2.94666   -5.60191      2.84924    0.0112055    0.240368   -0.092854  
H  1.8925    -4.85872      1.6229     0.266062     0.101422    0.346167  
H  3.51816   -5.37532      1.18222    0.0205311   -0.255762   -0.0798466 
H  4.08283   -1.11828      3.01817    0.16293     -0.0286109   0.189863  
H  3.16145    0.871832     2.11722    0.000195159  0.0945607  -0.121756  
H  1.38817    1.84208      0.427206  -0.330887     0.564197   -0.151126  
H -0.0227472  6.96039e-05 -1.56444    0.22595     -0.278149    0.0621766 
H -1.72781    0.964794    -3.18576    0.0660524    0.00104598  0.0675629 
H -2.77013    3.01415     -4.06276   -0.127328    -0.146211   -0.06938   
H -0.447565   5.3985      -1.42515    0.0735316    0.175148    0.152679  
H  0.583952   3.34527     -0.463158  -0.223355     0.138401   -0.27904   
H  0.880691  -1.44843     -0.663691  -0.0685646   -0.108773   -0.0373163 
H  1.761     -3.46177      0.263253   0.0714052    0.0634224   0.0130782 
36
Energy=-233.494150151 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74346    0.0723071  1.65933  -0.224534  -0.192925   -0.281814   
N  5.57264   -0.619209   2.16254   0.366704   0.064755   -0.0200587  
C  5.75227   -1.61256    3.19208   0.187204   0.0459434   0.151925   
C  4.33922   -0.372384   1.64216  -0.346497   0.444838   -0.478671   
C  4.10132    0.724559   0.779334  0.0211298 -0.437054    0.519856   
C  2.8503     1.00404    0.292719 -0.935765  -0.143448   -0.188762   
C  1.7376     0.203247   0.604153  1.14151   -0.946737    0.263557   
C  0.372156   0.288825   0.137473 -1.20896    1.18106    -1.17809    
C -0.0637592  0.183923  -1.12931   1.50233    0.383745    0.338901   
C -1.37424    0.425375  -1.70329  -1.47513   -0.238006    0.364028   
C -1.87109    1.66625   -2.138     0.772985  -0.236469    0.318373   
C -3.16041    1.79542   -2.5875   -0.391004  -0.131246   -0.165423   
C -4.00533    0.691464  -2.6069    0.203331  -0.349758    0.20965    
N -5.35811    0.815327  -3.04713  -0.652909  -0.101088   -0.198786   
O -6.10925   -0.127077  -2.84149   0.308995   0.255905   -0.0226261  
O -5.70832    1.83716   -3.61447   0.35      -0.182912    0.241327   
C -3.54615   -0.558326  -2.17046  -0.0298102  0.5083     -0.181126   
C -2.24427   -0.679193  -1.74272   0.136795   0.0163617  -0.0229842  
C  1.9803    -0.896256   1.43567   0.400891   0.351364   -0.0359405  
C  3.23219   -1.17673    1.9336    0.0382835 -0.193425    0.242623   
H  7.61549   -0.567848   1.73495   0.104246  -0.200577    0.0791395  
H  6.9593     0.993353   2.20636  -0.121581   0.0944071   0.0358958  
H  6.60778    0.30516    0.592714  0.0831755 -0.0469824   0.34662    
H  4.93138   -1.56955    3.918     0.188069   0.0431905  -0.110172   
H  5.80959   -2.63212    2.79229  -0.0748303  0.00820444 -0.0883269  
H  6.69077   -1.42076    3.71963  -0.137905   0.0620683  -0.0279116  
H  4.89683    1.38879    0.511607  0.172099   0.181427    0.00722785 
H  2.73144    1.89376   -0.311387 -0.1346    -0.104162   -0.107925   
H -0.332861   0.569222   0.91483  -0.177758  -0.10322    -0.056375   
H  0.642597  -0.110866  -1.90232   0.254565   0.0637285   0.103058   
H -1.23595    2.54292   -2.11435   0.0327952 -0.127677    0.0611619  
H -3.55663    2.74261   -2.90807   0.0167622  0.158885   -0.0701756  
H -4.22954   -1.3854    -2.17107  -0.0797181 -0.204397   -0.0281055  
H -1.86805   -1.64573   -1.4222   -0.0967018  0.16957    -0.000835685
H  1.17219   -1.55407    1.68864  -0.248416  -0.146118    0.0451651  
H  3.33456   -2.04887    2.56445   0.0542461  0.0524454  -0.0644002  
36
Energy=-232.635221553 Properties=species:S:1:pos:R:3:forces:R:3
C  4.06463   -4.90526   0.027597   -0.452029   0.215007  -0.537027  
N  3.35518   -4.22475  -1.05928     1.27613   -3.66246   -0.0553108 
C  3.12365   -4.95173  -2.31548    -0.0365495  0.175479   0.491614  
C  2.83511   -2.99542  -0.864327   -0.399927   3.19018   -0.354991  
C  1.52362   -2.75374  -0.395324    0.586201  -2.17484   -0.834026  
C  1.01377   -1.52035  -0.242865   -1.01871    2.16387    0.171185  
C  1.77219   -0.332058 -0.539499   -1.07641   -1.36349    0.217752  
C  1.25372    1.00397  -0.297537   -0.0552347  0.278599   0.0050493 
C  0.390704   1.30216   0.705539    0.0992124  0.381185  -1.07734   
C -0.259571   2.57274   0.941876   -0.165317   0.0988132  1.06373   
C -0.286639   3.62835   0.0304216   1.26892   -1.95933   -1.62869   
C -0.84225    4.83173   0.267148    0.0272021  0.561158   0.225232  
C -1.45904    5.02268   1.48552    -0.168195  -0.484176   1.48015   
N -2.01571    6.2855    1.8138     -0.551827   0.436143  -1.15002   
O -1.80353    7.15526   0.966748   -0.263336   0.0407583  0.974047  
O -2.7347     6.40625   2.79166     0.551684   0.0559045 -0.281421  
C -1.52283    3.98065   2.44237    -0.200087   0.565586  -0.569884  
C -0.915577   2.78351   2.19232     0.246094  -0.107051  -1.12719   
C  3.00446   -0.57453  -1.13308    -0.32156    0.716344   0.147946  
C  3.5446    -1.82909  -1.28       -0.041523  -0.810875   1.02239   
H  4.88415   -4.31538   0.372309    0.859774   0.650635   0.0853499 
H  4.45926   -5.90445  -0.17104    -0.352694   0.267412  -0.5779    
H  3.39923   -4.97706   0.850521   -0.786838  -0.346003   1.13024   
H  3.58637   -4.31428  -3.012       1.09007    0.431666  -1.64032   
H  3.55141   -5.98446  -2.38287    -0.463801   1.09538    0.495959  
H  2.08684   -4.92316  -2.65382    -0.416145  -0.495763   0.545391  
H  0.89106   -3.65152  -0.306747    0.241821   0.535419   0.316648  
H -0.0650531 -1.456     0.00997988  0.863975   0.270264   0.0625999 
H  1.64407    1.80716  -0.951579   -0.235501  -0.564212   0.455398  
H  0.0688979  0.539076  1.37078    -0.0162292 -0.60253    0.395096  
H  0.152796   3.41947  -0.97004    -0.256577   0.301521   0.786195  
H -0.710943   5.58804  -0.474705   -0.361344   0.507283  -0.0682313 
H -2.09585    4.12363   3.34219     0.0662439  0.211652   0.121652  
H -0.991454   1.99026   2.90685     0.132035  -0.235158   0.189182  
H  3.52817    0.29392  -1.48906     0.434005   0.13133   -0.00670864
H  4.59607   -1.84628  -1.52582    -0.103529  -0.475707  -0.473747  
36
Energy=-232.212050122 Properties=species:S:1:pos:R:3:forces:R:3
C  2.45263    5.64973   0.657979  -0.75127   -0.0914677 -0.600831 
N  1.39577    4.92641  -0.0544751 -0.53058    2.36836   -0.238118 
C  0.333499   5.64225  -0.778433   0.794597   0.0478382  0.371161 
C  1.4478     3.58269  -0.161428  -0.567591  -3.39226    0.449174 
C  2.07871    2.89489  -1.22315   -0.638222   2.36168   -0.282097 
C  2.08711    1.55576  -1.32854   -0.168618  -2.30998   -0.280189 
C  1.45529    0.703184 -0.354286   1.74763    1.00957   -1.2555   
C  1.74216   -0.738043 -0.361968  -1.64198   -0.449784  -0.170918 
C  0.805623  -1.5633    0.168808   1.16626    0.476641  -1.38166  
C  0.825108  -3.01428   0.140684   0.7415    -1.22649    1.52505  
C  0.485374  -3.87848  -0.900247  -0.0670626  3.09105   -1.26662  
C  0.486625  -5.22206  -0.812715  -0.209807  -0.66673    0.292589 
C  0.885572  -5.78465   0.38129    0.0985213  0.333062   1.4218   
N  0.850244  -7.1931    0.546905   0.670433  -0.621495  -1.04652  
O  0.551533  -7.80987  -0.477482  -0.0130868 -0.177701   1.04103  
O  1.22053   -7.6941    1.59554   -0.456342   0.188618  -0.437168 
C  1.29939   -4.97519   1.4671    -0.0626706 -0.698804  -0.619241 
C  1.24949   -3.61452   1.36461   -0.251267   0.148873  -1.12658  
C  0.717183   1.38303   0.606238   0.166689  -0.921348  -0.125146 
C  0.712913   2.75072   0.735373   1.08962    0.630006  -0.194782 
H  2.58795    5.25437   1.63969   -0.202673  -0.451828   0.92654  
H  2.34213    6.73106   0.767984  -0.556626  -0.237478  -0.372749 
H  3.36515    5.4671    0.14899    1.21732    0.0138152 -0.657541 
H  0.0221619  6.2945   -0.0147468 -0.649562   1.77137    0.623286 
H  0.650536   6.21987  -1.68391   -0.0781514 -0.642034   0.515554 
H -0.580344   5.07551  -0.962729   0.606382  -0.601387  -0.372325 
H  2.43479    3.5377   -2.04412    0.171251  -0.464664   0.448566 
H  2.50184    1.13345  -2.26747   -0.0594225 -0.0324272  0.930373 
H  2.5961    -1.15788  -0.927465  -0.614231   0.578791   0.488544 
H -0.0456443 -1.15402   0.654854  -0.503244   0.271999   0.323309 
H  0.24001   -3.39698  -1.87268    0.0107226 -0.37447    0.736431 
H  0.112133  -5.76929  -1.6493     0.108049  -0.580658  -0.124396 
H  1.7003    -5.44081   2.35081   -0.138975  -0.185374   0.0913977
H  1.59039   -3.00801   2.17793   -0.0321062  0.253973   0.182401 
H  0.125734   0.76794   1.25973   -0.0448196  0.11603    0.51368  
H  0.300984   3.11927   1.66316   -0.350685   0.464703  -0.328518 
36
Energy=-231.750751489 Properties=species:S:1:pos:R:3:forces:R:3
C  3.77947   4.36428   -2.50682    0.608735   -0.798299   -0.149616 
N  4.25683   2.9831    -2.3962     0.879147    1.51949    -1.9981   
C  5.52545   2.55361   -3.01236   -0.226663    0.622046    0.11158  
C  3.5495    2.07532   -1.69239   -2.13308    -2.73942     0.576351 
C  3.72542   1.82956   -0.311436   1.70219     1.32979    -1.30551  
C  3.03471   0.894774   0.362028  -0.899726   -1.84939     0.997618 
C  2.04289   0.0647013 -0.272408   1.71469     1.59119     0.998137 
C  1.24399  -0.798752   0.595223  -1.26147    -1.10633    -0.436329 
C -0.112259 -0.781378   0.608802   1.86963    -0.588274   -0.764696 
C -0.996018 -1.70154    1.30424   -0.278585    0.0135184   2.32974  
C -1.74018  -2.77149    0.807034   2.00773     1.39497    -2.55072  
C -2.59385  -3.51576    1.53517   -0.748053   -0.234083    0.812126 
C -2.71523  -3.22084    2.87666    1.38759     0.578395    0.739965 
N -3.59024  -3.97182    3.7054    -1.74268    -0.538921   -0.144173 
O -4.72363  -3.48767    3.70839    0.619541   -0.582653    0.549161 
O -3.26779  -5.02914    4.221     -0.00896361  1.04995    -0.307544 
C -1.95121  -2.18556    3.46822   -0.650414   -1.08878    -0.126865 
C -1.12339  -1.42001    2.69811    0.0339466  -0.599827   -1.17818  
C  1.97487   0.209701  -1.65225   -0.780528   -0.635281    0.864976 
C  2.66283   1.17177   -2.3511     0.183425    1.21586     0.544133 
H  2.945     4.41888   -3.16943   -0.784536   -0.00521101 -0.862745 
H  4.49161   5.1245    -2.83624    0.369346   -0.581267    0.0728402
H  3.40877   4.65702   -1.55708   -0.234651    0.351834    1.14026  
H  6.16613   2.85007   -2.23312    2.00665    -0.348653    1.07242  
H  5.69644   1.47838   -3.27447   -0.828027    1.0143      0.24989  
H  5.84316   3.21888   -3.81656   -0.606756   -0.302656   -0.50704  
H  4.57923   2.35394    0.146829  -0.672729   -0.0848885   0.0445053
H  3.34645   0.705059   1.41024   -0.66692     0.110625   -0.624078 
H  1.79453  -1.60059    1.12362   -0.400765    0.645619   -0.111456 
H -0.637495 -0.0481898  0.0475805 -0.197576    0.599182   -0.52574  
H -1.56515  -3.03235   -0.260195  -0.291367    0.247653    0.736895 
H -3.17719  -4.24355    1.01591   -0.246125   -0.514101    0.21106  
H -1.99056  -2.04263    4.53429   -0.173025    0.044366    0.0991103
H -0.527097 -0.657876   3.15543    0.10695     0.283669   -0.0104103
H  1.34315  -0.493857  -2.16327   -0.310454    0.00161408 -0.324398 
H  2.32765   1.32428   -3.36633    0.653526   -0.0160273  -0.223181 
36
Energy=-232.203514106 Properties=species:S:1:pos:R:3:forces:R:3
C  6.37572   1.63297    1.87292    -0.100328   -0.336461   -0.840859 
N  5.88261   1.33565    0.524901    3.40799     1.33376     1.11239  
C  6.79462   1.51294   -0.614637   -0.420734   -0.265277    0.735245 
C  4.6477    0.816965   0.364652   -3.15993    -0.30709    -1.09519  
C  4.36121  -0.567322   0.372083    2.32269     0.752793   -0.300188 
C  3.1286   -1.06332    0.174328   -2.01285    -0.842237   -0.583024 
C  1.98599  -0.216499  -0.054983    1.30141    -1.78702     0.784831 
C  0.651261 -0.825872   0.00741136 -0.707877    0.664049   -1.44897  
C -0.432094 -0.0556008 -0.262611    0.416786   -0.366677    0.499853 
C -1.845    -0.378215  -0.349828   -0.577217   -2.07207    -0.675327 
C -2.82373   0.0472337  0.548429    2.59899     1.89687     0.636509 
C -4.09747  -0.389065   0.557938   -0.423793   -0.537355    0.0120603
C -4.46996  -1.29593   -0.411679    0.469537   -0.163879    0.0686016
N -5.81445  -1.75642   -0.383396   -0.289975   -1.48051    -1.51288  
O -6.34496  -1.74759   -1.49581    -0.270435    0.0527988   0.955824 
O -6.27335  -2.27903    0.618621    0.206831    0.856193   -0.440068 
C -3.54857  -1.73362   -1.39398    -1.23981     0.40101     0.357041 
C -2.25234  -1.30612   -1.35553     0.146037    0.903788    0.936354 
C  2.29379   1.12991   -0.203509   -0.838566   -0.414954    0.0385534
C  3.54591   1.65248    0.0118431   0.653002   -0.445473    0.889959 
H  6.68272   2.65351    1.92416     0.422193    0.965538   -0.128847 
H  7.2007    1.0371     2.27032     0.0685687  -0.408124   -0.417695 
H  5.55999   1.54673    2.54544    -0.831653   -0.284471    0.644084 
H  6.11883   1.53514   -1.41987    -0.766043    0.618571   -1.47999  
H  7.44922   2.42147   -0.625496   -0.705808   -0.806313    0.475944 
H  7.36096   0.606726  -0.834402    0.677227   -0.0611985   0.484065 
H  5.24632  -1.22292    0.399763   -0.576723    0.160657    0.31407  
H  3.04614  -2.16577    0.0757024  -0.316046    0.795639    0.339012 
H  0.545815 -1.92499    0.085322    0.238527    0.895087    0.192426 
H -0.315712  0.991248  -0.400348    0.421543    0.804036    0.0712767
H -2.51284   0.833912   1.27102    -0.206682   -0.702469   -0.371392 
H -4.72353  -0.0602064  1.35763    -0.607189    0.00609909  0.0296364
H -3.89131  -2.3628    -2.19717    -0.127042   -0.192869    0.0598336
H -1.56777  -1.61769   -2.117       0.286805   -0.135058   -0.049206 
H  1.4806    1.76171   -0.511327   -0.00417073  0.478488    0.133988 
H  3.58121   2.72811    0.101642    0.544733    0.0241322  -0.427909 
36
Energy=-232.102774922 Properties=species:S:1:pos:R:3:forces:R:3
C -2.01152    2.35055  -4.25975   -0.558479   -0.434416   0.523204 
N -2.2741     1.40955  -3.16597   -1.35274     1.19753   -1.64554  
C -3.6194     0.870607 -2.90072    0.624766    0.383442  -0.604705 
C -1.23249    1.00211  -2.41181    1.92422    -0.41314    2.97172  
C -0.430159  -0.123358 -2.70841   -2.21918     0.304623  -1.05389  
C  0.580239  -0.532441 -1.92343    1.7681     -0.776631   1.44636  
C  0.937318   0.154125 -0.708373  -0.085514   -0.42894   -2.23778  
C  2.20358   -0.106818 -0.0120126 -0.479256   -0.999723   0.959626 
C  2.10422   -0.522252  1.2754     1.23998     0.50995   -0.85617  
C  3.21059   -0.835417  2.15421   -0.290981   -0.0707675  1.25685  
C  4.53624   -1.01838   1.76056   -1.35934     0.773212  -2.58414  
C  5.54466   -1.34451   2.59098    0.41208    -0.228734   0.489477 
C  5.25218   -1.47309   3.93234   -0.459395    1.01786    0.458001 
N  6.29059   -1.7883    4.8498     0.247759   -1.54738    0.253594 
O  5.98923   -2.77493   5.52414    0.614441    0.70013    0.347389 
O  7.38164   -1.24317   4.83618   -0.99505    -0.158146  -0.0701012
C  3.9412    -1.24788   4.41819    1.05404    -0.136733  -0.0801468
C  2.92917   -0.958222  3.54852    0.469724    0.0873982 -1.13593  
C  0.0606462  1.16942  -0.347483   0.767139   -0.386392   0.464234 
C -0.96603    1.60846  -1.14775    0.106379   -0.0206333 -1.20665  
H -2.72377    2.19796  -5.03936   -0.575565   -0.359494  -0.70969  
H -1.02752    2.37228  -4.73395    0.0717312  -0.628977   0.603149 
H -2.20945    3.32053  -3.87884    0.00904288  1.44595    0.29756  
H -3.41851   -0.149475 -3.05773   -0.365412   -2.00177    0.506178 
H -4.10829    1.02643  -1.90535    0.743679    0.36422   -0.769598 
H -4.30429    1.08369  -3.72278    0.0199275   0.722223   0.255587 
H -0.786418  -0.736298 -3.55184    0.527439    0.341352   0.252714 
H  1.05689   -1.49881  -2.18964    0.0858415   0.881186   0.284534 
H  3.18698   -0.103025 -0.52011   -1.01095     0.156791   0.133186 
H  1.15038   -0.585583  1.73864   -0.63047     0.0395814  0.169006 
H  4.75481   -0.834969  0.685267  -0.0748957  -0.374133   0.823299 
H  6.49517   -1.55237   2.15176    0.573652    0.0405772  0.280389 
H  3.76204   -1.25646   5.47946    0.0650272  -0.170356   0.10688  
H  1.94656   -0.760914  3.92416   -0.29783    -0.0249149  0.0115591
H  0.225741   1.60383   0.621653   0.0535883   0.454654   0.142889 
H -1.40135    2.55195  -0.853427  -0.623498   -0.259404  -0.0830401
36
Energy=-231.936675328 Properties=species:S:1:pos:R:3:forces:R:3
C  3.83333    1.1629    -4.79754    0.524262    0.27657     0.755524 
N  4.39506    1.31204   -3.45162    0.852512    0.772722   -3.17683  
C  5.74485    1.8668    -3.27699   -0.590735   -0.142995   -0.233219 
C  3.62388    1.01273   -2.38606   -0.962197   -1.7142      2.97317  
C  2.80686    1.94753   -1.71005    1.87929     0.755559   -1.57937  
C  2.07439    1.6356    -0.628097  -1.03426    -0.56439     2.08802  
C  2.05497    0.308304  -0.0684962  0.405594    2.13757    -1.3238   
C  1.13141    0.0449765  1.0292    -0.972145   -1.45816     1.06559  
C -0.0511314 -0.604624   0.889552   1.33135     1.06506    -0.284407 
C -1.06817   -0.957688   1.86234    0.364587   -0.781589    2.1562   
C -2.24294   -0.237507   2.07922    1.27634     1.1404     -2.82811  
C -3.11027   -0.469336   3.08265   -0.128147   -0.144062    0.74962  
C -2.83477   -1.51608    3.9369     0.630501    0.153579   -0.125996 
N -3.74888   -1.73771    5.00237    0.448636   -1.73031     1.23693  
O -4.19416   -2.8867     5.0255    -0.195141    0.98106     0.234804 
O -3.8846    -0.905126   5.88336   -0.264336   -0.285964   -0.907678 
C -1.69089   -2.32954    3.74907   -1.36787     0.16908     0.341518 
C -0.806712  -2.04678    2.74772   -0.451641    1.01973    -0.893589 
C  2.96501   -0.568123  -0.645827  -0.980206   -0.137464    0.870502 
C  3.70778   -0.267791  -1.76178   -0.563231    0.75305    -1.06966  
H  2.78206    1.34509   -4.803     -0.916729    0.0392317   0.303718 
H  3.9909     0.220391  -5.32709    0.329721   -0.345141    0.410601 
H  4.25994    1.93851   -5.38197    0.512098    0.70846    -0.818951 
H  6.20863    1.11129   -2.71158    1.48591    -1.19576     0.523488 
H  6.32799    2.07346   -4.21041   -0.97885    -0.209494    0.776465 
H  5.78391    2.70845   -2.58392   -0.40668     0.630095   -0.410431 
H  2.92859    2.9919    -2.03942   -0.443714   -0.493585    0.0903084
H  1.57301    2.47783   -0.107341  -0.0347945  -0.874716   -0.321978 
H  1.52028    0.279903   2.03858   -0.460437    0.0463044  -0.542667 
H -0.389496  -0.885243  -0.0774896  0.0691933  -0.00244955 -1.05017  
H -2.4757     0.551773   1.33054    0.234122   -0.429236    0.668121 
H -3.92192    0.21435    3.19835   -0.52345    -0.0746209   0.287931 
H -1.55329   -3.1992     4.36813   -0.00512135  0.0299034   0.230051 
H  0.0407391 -2.68189    2.59275    0.321195   -0.00289484 -0.0238747
H  3.06787   -1.5201    -0.157601   0.0365706  -0.430854   -0.122419 
H  4.17827   -1.11556   -2.23741    0.577801    0.3395     -0.0494281
36
Energy=-231.983461662 Properties=species:S:1:pos:R:3:forces:R:3
C  4.73592   -3.54123   2.96553     0.596377   0.728019  -0.519545 
N  4.9181    -2.38666   2.08149     1.61342   -0.0869163  1.31254  
C  6.24221   -1.79169   1.82276    -0.133724  -0.658218   0.387564 
C  3.86056   -1.85311   1.436      -2.64698    2.24613   -0.651948 
C  3.42469   -2.2608    0.154523    2.26793   -0.601033   0.823787 
C  2.39042   -1.69046  -0.485349   -1.771      1.10978   -1.19071  
C  1.62857   -0.612442  0.0914552   0.542635  -2.14294   -0.467077 
C  0.337501  -0.207064 -0.480654    0.215939   1.47605   -0.592105 
C  0.141929   1.12474  -0.647778    0.0939982 -0.802453  -0.657558 
C -0.967179   1.79994  -1.30291    -1.96126   -0.717592   0.925698 
C -0.959926   2.7467   -2.3273      3.17488   -1.03482    0.372587 
C -2.05094    3.38915  -2.78537    -0.738732   0.526356   0.111399 
C -3.2677     3.06245  -2.22495    -0.68108   -1.15401    1.05968  
N -4.45643    3.72002  -2.63428     0.12071    1.01436   -1.10409  
O -4.27859    4.91483  -2.87882    -0.708364  -0.597023   0.140567 
O -5.48989    3.10143  -2.82674     0.586165   0.326348   0.506894 
C -3.36496    2.07036  -1.21909    -0.220731   0.44923   -0.920552 
C -2.23746    1.46371  -0.744598    0.683116   0.261234  -0.8828   
C  2.14642   -0.121064  1.28309    -0.727538   0.325053  -0.547097 
C  3.19252   -0.704269  1.95599     0.101983  -1.18768   -0.0372875
H  4.09226   -3.29464   3.77995    -0.510328   0.47634    0.84859  
H  5.63008   -3.99527   3.399       0.213847   0.510175  -0.430969 
H  4.22538   -4.29109   2.41582    -0.452067  -0.989542  -0.703825 
H  6.69861   -2.65629   1.43579     1.6074    -0.868973  -1.32952  
H  6.34411   -0.938353  1.1048     -0.76008   -0.831672   0.870169 
H  6.82743   -1.62697   2.72866    -0.403208   0.720128   0.34451  
H  4.08786   -2.97971  -0.352801   -0.630872   0.119667   0.211717 
H  2.21996   -2.00665  -1.53554    -0.3458     0.213663   0.833677 
H -0.387658  -0.931663 -0.898209    0.789795   0.397071   0.38222  
H  0.872446   1.81412  -0.302065    0.770826   0.297387   0.188096 
H  0.0246079  2.93446  -2.81011    -0.707645   0.0107477  0.411239 
H -1.89955    4.16255  -3.50546    -0.424959   0.218516  -0.405437 
H -4.33626    1.76414  -0.870848   -0.157907   0.183256   0.0710307
H -2.31969    0.694523 -0.00490797  0.110802  -0.093194   0.284258 
H  1.67846    0.769495  1.6614     -0.174926   0.0978675  0.455578 
H  3.32298   -0.368364  2.97405     0.667366   0.0586893 -0.101281 
36
Energy=-232.252320409 Properties=species:S:1:pos:R:3:forces:R:3
C -2.06802  -1.6755    -4.32938   1.15692    0.0907936 -0.498317  
N -0.647    -1.31613   -4.3104   -0.269092  -0.834357  -0.875565  
C  0.250017 -1.46006   -5.47155  -1.02872   -0.161701   0.204628  
C -0.115676 -0.787287  -3.18891   1.94753    0.064262   3.18583   
C -0.050335  0.598778  -2.91885  -0.443663  -0.762098  -2.31025   
C  0.516177  1.10532   -1.81118   1.22246    0.873107   1.61333   
C  1.10109   0.268883  -0.794576 -1.02525    1.91038   -0.918237  
C  1.46131   0.900189   0.48058   1.11748   -0.725709  -0.365111  
C  1.87789   0.128016   1.51504  -0.323033   1.24547    0.162842  
C  2.32174   0.593846   2.81091   0.326385  -0.836605   0.617778  
C  2.34302   1.92872    3.21518  -1.33194    0.223786  -2.65648   
C  2.80036   2.36234    4.405     0.350904   0.0466503  0.525901  
C  3.24793   1.41526    5.30168   0.476859  -0.801323  -0.386241  
N  3.78594   1.86763    6.53511  -0.618002  -0.615497   1.59916   
O  2.96713   2.409      7.28041   1.01757    0.0410881 -0.532607  
O  4.92777   1.56222    6.83627  -0.578854   0.386403  -0.244346  
C  3.20601   0.0351525  4.98702   0.1607     0.963171   0.57174   
C  2.77529  -0.373903   3.75755  -0.585683   0.969375  -0.620433  
C  1.16266  -1.07794   -1.12905   0.23456    0.336933   0.878098  
C  0.573672 -1.61138   -2.24967  -1.03991    0.497049  -0.180812  
H -2.5881   -1.25562   -3.49776   0.0708     0.349695   0.817341  
H -2.33238  -2.73505   -4.36194   0.54355   -0.25511    0.00565942
H -2.48238  -1.21132   -5.18842  -0.676323   0.354264  -1.16227   
H -0.458261 -1.21588   -6.20931  -0.461042   0.792965  -1.95122   
H  1.14952  -0.798337  -5.55568  -1.01909   -0.589106   0.71046   
H  0.484926 -2.49294   -5.73274   0.582407  -0.278387   0.625853  
H -0.360977  1.24794   -3.75316  -0.122844  -0.15956    0.641668  
H  0.622047  2.20931   -1.76716  -0.217592  -0.797952   0.40486   
H  1.57316   2.00039    0.528463 -0.404339  -0.882931  -0.197314  
H  1.8282   -0.930331   1.43861  -0.0256045 -0.587557  -0.128136  
H  1.90694   2.66119    2.50034   0.506935  -0.464116   0.586754  
H  2.85411   3.4178     4.55571   0.0188457  0.311488   0.536251  
H  3.46697  -0.687105   5.74115   0.223395   0.0121792  0.0803656 
H  2.71881  -1.41942    3.53559   0.0399247 -0.251443  -0.152339  
H  1.71668  -1.70081   -0.450597 -0.0596485 -0.449371   0.0576459 
H  0.490579 -2.68813   -2.25173   0.233395  -0.0162327 -0.646497  
36
Energy=-232.20542097 Properties=species:S:1:pos:R:3:forces:R:3
C -3.50332  -1.73847   -2.81752   0.796773     0.530828  -0.828772 
N -2.29501  -1.03035   -3.25148  -0.785338    -0.45401   -1.07374  
C -1.98505  -0.689101  -4.65144  -0.786854    -0.507781   0.681651 
C -1.4239   -0.60528   -2.31329   3.12867      0.081114   2.13841  
C -1.47183   0.67014   -1.70552  -1.2049      -0.398016  -2.11703  
C -0.571877  1.08609   -0.799138  1.58525      0.786598   1.3992   
C  0.520724  0.255129  -0.362148 -1.86291      1.41817    0.241287 
C  1.29309   0.638138   0.827942  0.911787     0.0973195 -1.00318  
C  2.582     0.220519   0.892651 -0.631105     0.498345   1.19592  
C  3.52357   0.509745   1.9525    1.00808     -0.525284  -0.194135 
C  3.25612   1.30167    3.06924  -2.621       -0.0249152 -1.37079  
C  4.15153   1.60099    4.0292    0.568541     0.152055   0.395901 
C  5.41384   1.05733    3.91809   0.00914317  -1.2946    -0.135932 
N  6.38709   1.32154    4.91902   0.848214     1.36061   -0.0321501
O  7.36823   1.88714    4.43273   0.00539943  -0.594662   0.800114 
O  6.18532   1.14626    6.1091    0.000152426 -0.0995809 -1.02951  
C  5.74605   0.197705   2.84285  -0.0184934    0.543681   0.920904 
C  4.83112  -0.0563335  1.86163  -1.09322      0.496844   0.292476 
C  0.647149 -0.937277  -1.06343   0.553214     0.286283   0.657926 
C -0.274025 -1.38211   -1.98039  -1.10688      0.250347   0.300351 
H -4.00191  -1.20917   -2.03674  -0.135795     0.60206    0.826856 
H -3.41649  -2.77616   -2.48699   0.664875    -0.0632548 -0.119144 
H -4.16622  -1.71617   -3.64528  -0.78345     -0.210589  -0.875105 
H -2.95436  -0.825698  -5.03531  -1.41301      0.496854  -1.36211  
H -1.61202   0.341101  -4.88291  -0.206041    -0.942475   0.751937 
H -1.4279   -1.45083   -5.1988    0.835783     0.0360511  0.356815 
H -2.2122    1.36165   -2.13871   0.205083    -0.299558   0.559229 
H -0.636192  2.14902   -0.486126  0.118772    -0.892445   0.221169 
H  0.910371  1.37452    1.56041  -0.0030687   -0.696155  -0.783025 
H  2.96311  -0.43635    0.149892  0.179876    -0.281851  -0.497695 
H  2.20921   1.66435    3.16978   0.909388    -0.079676  -0.0417677
H  3.85171   2.29706    4.78099   0.231422     0.0557951  0.593748 
H  6.7046   -0.291759   2.83416   0.16915      0.119734   0.0105423
H  5.07808  -0.729236   1.0668    0.0242945   -0.092698  -0.286096 
H  1.53195  -1.50966   -0.85197  -0.0235569   -0.519157   0.0529736
H -0.175741 -2.42133   -2.25727  -0.0782308    0.164024  -0.647244 
36
Energy=-232.164520528 Properties=species:S:1:pos:R:3:forces:R:3
C  5.13869   4.20753    0.57776  -0.110591  -0.40319   -0.726465  
N  4.52602   3.56971   -0.591022  2.59722    2.95498    0.0682335 
C  4.87961   4.07152   -1.92687  -0.0652964 -0.317668   0.739696  
C  3.73635   2.48769   -0.431741 -2.73004   -1.90937   -0.16285   
C  4.20765   1.15494   -0.427291  1.43306    1.80233   -0.908781  
C  3.39824   0.090087  -0.303254 -1.40697   -1.813      0.00244847
C  1.97138   0.221226  -0.154564  2.2295    -0.688957   0.341965  
C  1.19069  -0.953425   0.257263 -1.25778    0.0510975 -1.11469   
C -0.15227  -0.920183   0.069571  1.05431   -0.0535565  0.657856  
C -1.16267  -1.92078    0.349754 -0.332167  -1.87873   -0.611394  
C -1.64904  -2.20165    1.6266    1.81699    2.5335     0.338417  
C -2.48523  -3.21448    1.92296  -0.492258  -0.621796  -0.00541734
C -2.9191   -4.01031    0.883863 -0.552398   0.681477  -0.667745  
N -3.82614  -5.07119    1.15172   0.765127  -1.46506    0.12508   
O -3.47446  -6.09983    0.571021 -0.995203   0.126573   0.233663  
O -4.72028  -4.99164    1.97751   0.659193   0.258969  -0.762129  
C -2.51468  -3.75477   -0.449029 -0.641996  -0.337265   0.927328  
C -1.63392  -2.74603   -0.715733  0.269022   0.868805   1.04512   
C  1.49879   1.51907   -0.302459 -0.441745  -0.797618   0.209121  
C  2.31539   2.6182    -0.413475  1.01853    0.0416784  0.63457   
H  4.6249    5.11387    0.807877 -0.487235   1.03162    0.0663916 
H  6.2024    4.45276    0.533373  0.0366006 -0.310067  -0.538477  
H  4.98668   3.57352    1.41445  -0.0287143 -0.779959   0.807935  
H  4.04948   3.76137   -2.49279  -1.37475    0.157035  -1.16596   
H  5.04454   5.17316   -2.04195  -0.127624  -1.0492     0.576762  
H  5.68212   3.49447   -2.38866   0.758518   0.248484   0.268675  
H  5.2724    1.03976   -0.686197 -0.468226  -0.124349   0.469808  
H  3.86464  -0.907695  -0.440488 -0.57616    0.553373   0.465142  
H  1.68875  -1.90067    0.539959 -0.232828   0.932819  -0.107239  
H -0.617727 -0.0255334 -0.264135 -0.0977693  0.742528  -0.394828  
H -1.34064  -1.4978     2.43106  -0.0639353 -0.670434  -0.52055   
H -2.7066   -3.38335    2.95353  -0.51155   -0.293081   0.240803  
H -2.94631  -4.32774   -1.25144   0.0191047 -0.216859   0.0204944 
H -1.35409  -2.53937   -1.72793   0.236616   0.0609121 -0.211766  
H  0.429571  1.624     -0.333536 -0.216171   0.429728   0.212515  
H  1.82167   3.56839   -0.273169  0.31762    0.254259  -0.553721  
36
Energy=-233.580356609 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77976   0.981772   0.0918399  0.228039  -0.0736398  -0.172956   
N  5.99127   0.471243  -0.997281   1.1485    -0.214085   -0.591211   
C  6.59118   0.385121  -2.31628   -0.386907   0.232333   -0.237825   
C  4.64378   0.274926  -0.793339  -0.287484  -0.328294   -0.336708   
C  3.79416   1.2908    -0.358259   0.171638   0.317735   -0.0770578  
C  2.46067   1.07231   -0.148991  -0.357092   0.349024    0.0270689  
C  1.89558  -0.182806  -0.381634  -0.242441   0.060387    0.146951   
C  0.507309 -0.499468  -0.186501  -0.731388   0.196665    0.328099   
C -0.413361  0.285134   0.432461   0.0139756 -0.323713   -0.179382   
C -1.80835  -0.0405791  0.677627  -0.253422  -0.228279    0.496444   
C -2.32551  -1.36152    0.791674   0.468685   0.907473   -0.44169    
C -3.64406  -1.60026    1.09147    0.296834  -0.142044   -0.105489   
C -4.45022  -0.518311   1.37195   -0.673087   0.341425   -0.000419675
N -5.82508  -0.700699   1.70473    0.0564868 -0.837557   -0.0686584  
O -6.23005  -1.85204    1.77989   -0.057356   0.298931    0.0345669  
O -6.50625   0.282639   1.883     -0.33021    0.216648    0.108925   
C -3.98574   0.783847   1.30905    0.123704  -0.0299796  -0.0880345  
C -2.68869   1.02589    0.963397   0.653898   0.0316259   0.0355648  
C  2.73825  -1.19021   -0.845206  -0.19443   -0.469511   -0.628324   
C  4.07097  -0.970699  -1.07885   -0.187081   0.449017    0.420666   
H  7.06802   0.15226    0.744388   0.118118  -0.00630364  0.134978   
H  6.16654   1.66167    0.639854  -0.286364   0.531613    0.688462   
H  7.68822   1.5147    -0.204062  -0.216006  -0.167687   -0.298984   
H  7.62946   0.0331604 -2.35717   -0.247093   0.0860237   0.521863   
H  6.01745  -0.271464  -2.97026   -0.147507  -0.087018    0.171531   
H  6.54737   1.38678   -2.78064    0.215411  -0.105018   -0.0251637  
H  4.15034   2.30657   -0.293512   0.253322   0.0219276   0.236741   
H  1.85267   1.93463    0.115718  -0.0205771 -0.338144    0.0180217  
H  0.213919 -1.47537   -0.587149  -0.0394049  0.35554     0.242813   
H -0.15646   1.27831    0.809353   0.151891  -0.357618   -0.269539   
H -1.65234  -2.16821    0.610662   0.214548  -0.415783   -0.0844266  
H -4.08571  -2.58285    1.10397    0.161811  -0.129951    0.109121   
H -4.66661   1.57414    1.52149   -0.291782   0.4282      0.146388   
H -2.33458   2.05438    0.96513    0.0329363 -0.270884   -0.168753   
H  2.29493  -2.14938   -1.12477    0.218078   0.213077    0.27144    
H  4.69556  -1.76446   -1.39678    0.42176   -0.51214    -0.365021   
36
Energy=-232.369154631 Properties=species:S:1:pos:R:3:forces:R:3
C  3.71355    5.32344  -0.0892892   0.679822    0.000591434  0.16015   
N  3.98663    4.02857   0.474131    0.887666    0.504914     0.0552431 
C  5.24035    3.79286   1.16901    -0.553195    0.150524     0.923477  
C  3.16915    2.98134   0.112354   -0.0920384  -0.814041     0.123262  
C  2.95462    2.6205   -1.21691     0.320524    0.183131     0.0522143 
C  2.12843    1.58517  -1.55636    -0.730564   -1.0658      -0.521257  
C  1.47809    0.836357 -0.57396    -0.262389   -0.616369     2.44056   
C  0.60645   -0.344232 -0.555825   -0.439608   -0.56853     -2.31717   
C  0.258523  -1.3229    0.320249    1.90162     0.97491     -1.04518   
C -0.448548  -2.5634   -0.00943149 -1.38185    -0.661713     0.284217  
C -0.0479178 -3.72674  -0.724612    0.0689662   1.88536      0.48823   
C -0.886011  -4.80224  -0.886874   -0.126628   -0.0613042    0.166202  
C -2.11144   -4.76865  -0.257289   -0.138074    0.162887     0.00553249
N -3.0109    -5.86897  -0.378657   -1.01673    -0.421234    -0.514209  
O -3.9761    -5.71089  -1.11257     0.479123   -0.0452444    0.408362  
O -2.78321   -6.87436   0.25385     0.151028   -0.0189923   -0.0238945 
C -2.53307   -3.6751    0.478698   -0.158834   -0.419097    -0.216272  
C -1.72197   -2.58529   0.600432    0.586993    0.170227     0.0667603 
C  1.71577    1.1773    0.755371    0.782198    0.324164     0.859424  
C  2.561      2.1992    1.10211    -0.153258    0.277611    -0.491604  
H  3.72694    6.06382   0.716114   -0.00371547  0.0836152   -0.0382194 
H  2.73761    5.29166  -0.519574   -0.688966    0.0751977   -0.248931  
H  4.41094    5.65138  -0.865813    0.223032   -0.0566329   -0.0610397 
H  6.01425    3.19786   0.668378   -0.43086    -0.0536632   -0.367515  
H  5.70543    4.74214   1.43459    -0.157142    0.113714    -0.133537  
H  4.9914     3.30057   2.12638     0.278197   -0.057481    -0.246009  
H  3.53408    3.07617  -2.00395    -0.105494    0.340677     0.00059266
H  2.07497    1.31855  -2.60964    -0.24568    -0.0960979    0.183993  
H  0.20492   -0.353585 -1.57449    -0.358539   -1.02462      0.0562804 
H  0.615667  -1.31817   1.35315    -0.0507169   0.0817094   -0.27128   
H  0.927288  -3.72498  -1.15549     0.424106   -0.0250819   -0.295621  
H -0.645543  -5.66162  -1.49048     0.304764    0.00270595   0.0363929 
H -3.49895   -3.70829   0.925086   -0.491557    0.0501007    0.297778  
H -2.05582   -1.75684   1.22125     0.159557   -0.0727732   -0.295331  
H  1.29279    0.541526  1.53741     0.096142    0.565225    -0.253704  
H  2.69504    2.45982   2.11963     0.242095    0.131401     0.732101  
36
Energy=-232.688698706 Properties=species:S:1:pos:R:3:forces:R:3
C  6.44657  -0.253118   2.0003    0.200816  -0.396545   0.0926009
N  5.68379  -1.31877    1.40776   0.472358  -1.01924    0.0886461
C  6.282    -2.62404    1.18913   0.706564   0.20664    0.791908 
C  4.45907  -1.0173     0.855477 -0.650388  -0.157941  -0.295761 
C  4.29944  -0.0489322 -0.13445   0.462423  -0.251912  -0.0771406
C  3.07231   0.245177  -0.661121 -0.719944   0.190821  -0.462863 
C  1.92873  -0.431738  -0.233619  0.764485   0.51812    0.800754 
C  0.547775 -0.178014  -0.580211 -1.75395    1.38134   -1.07263  
C -0.243815  0.878943  -0.259935  0.62852   -1.60643    1.69176  
C -1.70214   1.03076   -0.467463 -0.409789   0.656277  -1.49169  
C -2.86636   0.9009     0.340667  1.83426   -0.25988   -0.416031 
C -4.11723   1.20696   -0.135857  0.112179   0.0183074  0.0482765
C -4.21497   1.73574   -1.40472  -0.182441   0.0241994 -0.573824 
N -5.48422   2.08669   -1.95254  -0.651942  -0.0577202  0.620542 
O -6.42896   2.1336    -1.17763   0.224972   0.0085592 -0.337416 
O -5.55461   2.30785   -3.1395   -0.11278    0.0978143 -0.212671 
C -3.10868   1.91429   -2.21686  -0.172154  -0.0215854 -0.0177082
C -1.87052   1.56501   -1.7637    0.0548064 -0.0435014  0.189786 
C  2.09199  -1.42036    0.73376  -0.371519  -0.626759  -0.246314 
C  3.32277  -1.73538    1.24839   0.287338   0.639043  -0.234216 
H  6.13591  -0.127758   3.04183   0.0669781  0.0986724  0.159632 
H  6.22492   0.639288   1.45891  -0.0630718  0.842222  -0.209333 
H  7.53127  -0.394481   1.98244  -0.192416  -0.270626  -0.135032 
H  5.61772  -3.49691    1.20926  -0.2216     0.588418   0.163383 
H  6.82233  -2.66999    0.24366   0.0505597  0.098961  -0.380273 
H  7.04426  -2.75167    1.97878  -0.32505   -0.175944  -0.18837  
H  5.16254   0.405701  -0.594044  0.169394   0.18225    0.233613 
H  3.0434    0.957377  -1.48287  -0.30366   -0.039346   0.233459 
H  0.184918 -0.942804  -1.27477  -0.442042   0.128256   0.402897 
H  0.106494  1.67492    0.402002  0.346207  -0.302448  -0.114295 
H -2.73552   0.530839   1.33194  -0.022288  -0.245955   0.47209  
H -5.02535   1.0422     0.419918  0.0782758  0.0461969  0.224561 
H -3.25724   2.31218   -3.19302  -0.0436644  0.262957  -0.495394 
H -1.01114   1.75694   -2.4023   -0.145192  -0.227792   0.225029 
H  1.22424  -2.02561    1.00832   0.229862   0.326138   0.0955829
H  3.41268  -2.46651    2.00906   0.0938987 -0.611567   0.426449 
36
Energy=-232.954631927 Properties=species:S:1:pos:R:3:forces:R:3
C  6.32022   1.81012   -1.87625   -0.230471   -0.349023   -0.131512  
N  5.9306    0.951501  -0.789978   0.393281    0.642218    0.596964  
C  6.94687   0.410472   0.0941024 -0.0518885  -0.309563   -0.294245  
C  4.62179   0.527159  -0.737047  -0.434534   -0.224919    0.615507  
C  4.01238  -0.161008  -1.785      0.413469   -0.110953   -0.0113346 
C  2.70701  -0.562633  -1.71836   -1.06703    -0.742335   -0.00424386
C  1.93715  -0.309617  -0.581668  -0.421609    1.59897     1.54019   
C  0.537194 -0.525184  -0.216737  -1.14087    -1.39507    -1.69368   
C -0.432679  0.200261   0.399238   0.473019    0.683089   -0.409557  
C -1.85995  -0.0608254  0.56658    0.181383   -1.67564     0.450505  
C -2.49616  -1.15363   -0.086383   0.373952    0.854341    0.263312  
C -3.78907  -1.51624    0.200557   0.241092   -0.0573175  -0.233711  
C -4.4396   -0.845901   1.21379   -0.589055    0.12002     0.118972  
N -5.77957  -1.19497    1.55608   -0.155384    0.503498    0.460075  
O -6.40208  -0.376934   2.21829   -0.0532533  -0.330752   -0.161301  
O -6.21489  -2.26378    1.19431   -0.123353   -0.255846   -0.178353  
C -3.8515    0.200561   1.90254   -0.00226499  0.0403334  -0.209535  
C -2.58477   0.594822   1.58579    0.860574    0.198926   -0.288662  
C  2.5544    0.351298   0.477593   0.645357    0.160535    0.716872  
C  3.86913   0.735612   0.425387  -0.0242369  -0.0788059  -0.54607   
H  5.47543   1.93465   -2.56022    0.138539    0.00112046  0.158816  
H  7.11464   1.31408   -2.38759    0.831308   -0.187262   -0.810948  
H  6.67624   2.80398   -1.58926   -0.118677   -0.0553883   0.391597  
H  7.61931   1.13814    0.565159  -0.277295    0.217047   -0.353035  
H  6.5055   -0.170244   0.904     -0.282347    0.123761   -0.113056  
H  7.56045  -0.300873  -0.487607   0.120948    0.169453    0.108734  
H  4.59693  -0.498981  -2.62578    0.0948794   0.306732   -0.173084  
H  2.32966  -1.16082   -2.54486   -0.230284    0.204046    0.160382  
H  0.298357 -1.50251   -0.648916  -0.809504    0.0579054   0.173505  
H -0.230528  1.19381    0.807222   0.529458   -0.223669   -0.143459  
H -1.93666  -1.67179   -0.831471   0.136535   -0.231912   -0.371047  
H -4.32691  -2.28305   -0.33183    0.143834   -0.172332   -0.0338823 
H -4.41669   0.686248   2.66277   -0.21159     0.231171    0.434646  
H -2.12694   1.38906    2.17125    0.00933804 -0.117827   -0.270606  
H  1.99671   0.470592   1.41003    0.228227    0.169151   -0.392274  
H  4.30244   1.2686     1.23125    0.408459    0.236299    0.633517  
36
Energy=-232.467357569 Properties=species:S:1:pos:R:3:forces:R:3
C  3.9243   -4.11241  -2.64394   -0.150637  -0.130827  -0.104548 
N  2.5903   -3.65228  -2.922     -0.866655  -0.789433  -0.653082 
C  1.86467  -4.14236  -4.08087    0.511568  -0.986842   0.107266 
C  2.10213  -2.58493  -2.20208   -0.438645   0.430424   0.225082 
C  2.75288  -1.35325  -2.15039    0.145747  -0.151159  -0.395372 
C  2.2585   -0.309172 -1.41881   -0.0618964  0.604462   0.230433 
C  1.06555  -0.436412 -0.705066   0.63527   -0.16248   -0.108454 
C  0.487214  0.555225  0.164603  -0.105036   1.88634    0.968059 
C  1.13697   1.34146   1.06238    0.940168  -1.67207    1.5237   
C  0.639485  2.18385   2.19432   -0.985255   1.37047   -1.57884  
C  0.931481  2.36737   3.57504    0.100441  -1.11105   -1.80191  
C  0.389926  3.40064   4.29928   -0.0723691  0.1091    -0.137156 
C -0.38462   4.32362   3.63042   -0.17059   -0.0265173 -0.140962 
N -0.954469  5.42627   4.3332    -0.988911   0.488767   0.489843 
O -2.14982   5.36035   4.58223    0.613403   0.0296902 -0.175247 
O -0.240175  6.358     4.62367    0.120699  -0.0629607  0.0559401
C -0.668829  4.20875   2.28085   -0.239469   0.262191   0.39556  
C -0.172245  3.15602   1.56982   -0.0436277 -0.0333149  0.216143 
C  0.39935  -1.65719  -0.780731  -0.851687   0.174332  -0.178447 
C  0.878255 -2.69955  -1.5311     0.644949   0.334334   0.0727467
H  3.97962  -4.45265  -1.60558    0.0380588 -0.0366629  0.0202454
H  4.57958  -3.28056  -2.77527    0.961774   0.537666   0.0167604
H  4.27909  -4.9226   -3.28782   -0.45079    0.15053   -0.0190089
H  0.778556 -3.98985  -4.10708    0.403259   0.16845    0.581017 
H  2.25676  -3.72476  -5.00814    0.152096   0.293771  -0.211492 
H  2.0624   -5.22827  -4.13166   -0.295011   0.206201  -0.0692085
H  3.60109  -1.1597   -2.78751    0.253357  -0.212705   0.0908671
H  2.78395   0.640453 -1.49259   -0.227     -0.0878556  0.289431 
H -0.586962  0.687253 -0.0018254  0.183357  -0.172351   0.559079 
H  2.21477   1.25562   1.22188   -0.0118417 -0.523601  -0.534644 
H  1.57308   1.65334   4.03893    0.265075  -0.345795   0.327776 
H  0.523723  3.52044   5.36156    0.275862  -0.148966   0.0179914
H -1.28799   4.94812   1.83001   -0.285329   0.404613  -0.31999  
H -0.371202  3.11164   0.501345   0.0235087 -0.117904   0.34346  
H -0.582777 -1.74216  -0.308599   0.395807  -0.070786   0.0282586
H  0.369839 -3.62834  -1.5415    -0.419649  -0.60806   -0.13129  
36
Energy=-232.765104858 Properties=species:S:1:pos:R:3:forces:R:3
C  3.72254   -4.79958   -1.37089  -0.123805    0.295694    -0.157711  
N  2.36176   -4.43398   -1.65982  -0.462417   -0.207503    -0.119473  
C  1.54841   -5.24526   -2.54904   0.182026   -0.95463      0.754484  
C  1.92375   -3.19082   -1.26165  -0.601158    0.497202     0.190924  
C  2.55185   -2.01093   -1.65729   0.154274   -0.26543     -0.358556  
C  2.10925   -0.786211  -1.24028  -0.0446633   0.618335     0.0180436 
C  0.993019  -0.672991  -0.409641  0.466017   -0.174917    -0.206254  
C  0.48128    0.555168   0.137955  0.103846    1.86376      0.244776  
C  1.20472    1.64642    0.501473  0.187761   -1.74125      1.27914   
C  0.752522   2.81466    1.28623  -0.579997    1.40401     -0.835391  
C  0.796726   3.18976    2.65834   0.110142   -1.28091     -1.5197    
C  0.348838   4.41396    3.08983  -0.149694    0.0215417   -0.0891493 
C -0.0690844  5.32156    2.14074  -0.186902    0.165113    -0.215582  
N -0.525563   6.61599    2.52856  -0.704755    0.368839     0.705361  
O -1.42268    6.66171    3.3582    0.495133   -0.0409807   -0.24885   
O -0.0161141  7.58267    2.01018   0.0280857   0.0316615   -0.167902  
C -0.0977579  5.01718    0.790975  0.00900206  0.380621     0.254181  
C  0.300395   3.78427    0.364585  0.150255   -0.277329     0.145031  
C  0.34704   -1.84979   -0.038552 -0.852099    0.134714    -0.11278   
C  0.772398  -3.07853   -0.472358  0.626782    0.333283    -0.100097  
H  4.1658    -4.05229   -0.705995 -0.166701   -0.136019    -0.105971  
H  4.24568   -4.79512   -2.30091   0.999492   -0.130197    -0.767873  
H  3.85843   -5.78495   -0.915421 -0.43798    -0.00747877   0.05669   
H  0.682758  -4.77924   -3.03592   0.440461    0.403481     0.551718  
H  2.15366   -5.67807   -3.34548   0.264097    0.109956    -0.112547  
H  1.18804   -6.09838   -1.94638  -0.245271   -0.0379369   -0.306052  
H  3.33103   -2.03361   -2.40241   0.280355   -0.212463     0.139222  
H  2.60622    0.0880138 -1.65511  -0.19789     0.000487511  0.305388  
H -0.611303   0.574889   0.20765   0.374992    0.0984515    0.426935  
H  2.29344    1.6669     0.408045 -0.211029   -0.36691     -0.134033  
H  1.17127    2.47069    3.35069   0.126694   -0.316275     0.398523  
H  0.291374   4.69753    4.12761   0.198121   -0.152278     0.0973513 
H -0.448125   5.75926    0.112853 -0.109921    0.389921    -0.418584  
H  0.312318   3.5839    -0.704481 -0.0979176  -0.139735     0.315129  
H -0.583394  -1.77356    0.529941  0.393336   -0.0634353    0.00506352
H  0.283895  -3.95922   -0.145255 -0.418669   -0.611399     0.0885404 
36
Energy=-232.40758157 Properties=species:S:1:pos:R:3:forces:R:3
C -0.715234  -3.55931   -4.22533  -0.240049   0.803834  -0.667619 
N -1.27097   -2.56908   -3.34209  -0.172001   0.0737704  0.847933 
C -2.64706   -2.12009   -3.4625   -0.140094  -1.13838   -0.49455  
C -0.395932  -1.89994   -2.51602   0.123391   0.590252   0.673442 
C  0.702788  -1.19237   -3.00113  -0.291249  -0.128857  -0.27076  
C  1.56793   -0.545041  -2.16314   0.88039    0.731688   0.719416 
C  1.36987   -0.556639  -0.78133  -1.81984   -0.0164901  1.24925  
C  2.01108    0.125502   0.344803  2.024      1.21651   -0.325455 
C  1.61405    0.953136   1.34667  -0.148143  -0.214308  -2.5383   
C  2.48352    1.81228    2.15882   0.491832  -0.0973576  1.6179   
C  3.15482    3.03733    1.88692  -0.838739  -1.64305   -0.478959 
C  3.8991     3.68362    2.84285  -0.160492   0.0302279  0.0800642
C  3.91071    3.15997    4.11754   0.210963  -0.0751501  0.25533  
N  4.65654    3.80441    5.14854   0.501878  -0.33655    0.662152 
O  5.31816    3.07962    5.87804  -0.302429   0.316577  -0.213685 
O  4.58289    5.00693    5.25463   0.050153   0.180221  -0.169003 
C  3.24527    1.99034    4.44079   0.296312   0.18448    0.12658  
C  2.54553    1.32003    3.48088  -0.285976   0.103091  -0.36394  
C  0.255374  -1.23815   -0.29832  -0.937539  -0.0298809  0.0874464
C -0.627913  -1.8692    -1.13528   0.517753  -0.166886  -0.413195 
H -0.574756  -3.10479   -5.21056   0.151644  -0.240539  -0.404939 
H -1.43452   -4.34386   -4.30094  -0.518248  -0.75293   -0.248873 
H  0.234906  -4.00524   -3.91669  -0.236671   0.484098   0.378596 
H -3.08905   -1.58975   -2.60988   0.720036  -0.321528   0.0308566
H -2.78664   -1.47683   -4.33123   0.126206   0.26012   -0.261395 
H -3.25055   -3.02499   -3.65704  -0.0640021  0.269004   0.16591  
H  0.825299  -1.0391    -4.06148   0.0672516 -0.327625  -0.118654 
H  2.35487    0.0475392 -2.62456   0.0265217 -0.0813704  0.321956 
H  3.07477   -0.0937088  0.205239  0.282136   0.760525   0.548505 
H  0.556944   1.16045    1.53106   0.160689  -0.172323  -0.255732 
H  3.07912    3.42809    0.897846  0.0718674  0.188533  -0.483362 
H  4.48559    4.56611    2.64809  -0.161769   0.124208  -0.186567 
H  3.30969    1.63214    5.4412   -0.0122152 -0.20714    0.529326 
H  1.99335    0.428232   3.76897   0.191079   0.137088  -0.250062 
H  0.0317959 -1.1754     0.769751  0.125987  -0.224299  -0.377733 
H -1.4469    -2.41028   -0.738124 -0.690634  -0.279557   0.228124 
36
Energy=-231.983213986 Properties=species:S:1:pos:R:3:forces:R:3
C  4.68614   -4.59672   0.447098     0.751245    0.449583    0.525262 
N  4.64915   -3.4367   -0.402891    -0.00772691 -0.668389   -0.20461  
C  5.80715   -3.09769  -1.20993     -0.122993    0.556707    0.151102 
C  3.58055   -2.58139  -0.253351    -0.268868    0.743514   -0.510803 
C  3.25456   -1.99305   0.96761      0.480587   -0.294116    0.0133556
C  2.18105   -1.15627   1.09849     -0.594345    0.852314    0.114799 
C  1.37672   -0.846348  0.000420692  1.19716     0.365526   -0.558891 
C  0.312282   0.135468 -0.092906    -1.90361     1.97513     1.28761  
C  0.336974   1.4896    0.0169498    1.74999     1.09509    -0.0289048
C -0.560953   2.68781   0.227561    -2.64181    -2.48663    -1.00486  
C -0.825769   3.77317  -0.654031     1.07429    -1.20229     0.853301 
C -1.96623    4.53062  -0.548921     0.029228    0.108956    0.237492 
C -2.90725    4.15734   0.386142     0.0283858  -0.0358162   0.237774 
N -4.11777    4.89937   0.522071    -0.665901    0.786256    0.582386 
O -4.18863    5.66594   1.47211      0.067588   -0.446077   -0.478058 
O -4.99959    4.71962  -0.285894     0.0580861   0.00972741 -0.126316 
C -2.71221    3.08821   1.24302     -0.114027    0.565081    0.178028 
C -1.55826    2.36436   1.17348      0.331622   -0.0867158  -0.0621783
C  1.71987   -1.41006  -1.22609     -0.0910742   0.237055   -0.515227 
C  2.80838   -2.231    -1.36789     -0.129893   -0.216329    0.725731 
H  5.52554   -4.48856   1.14044      0.105268   -0.308069    0.305025 
H  4.85955   -5.43953  -0.183958     0.209048   -0.909074   -0.361918 
H  3.78382   -4.79712   1.03237      0.0329839   0.50318    -0.3348   
H  6.53803   -3.89801  -1.37987     -0.549431   -0.0632839   0.420165 
H  5.5034    -2.74376  -2.19504     -0.189069   -0.0296658  -0.0873322
H  6.32894   -2.249    -0.732082     0.147563   -0.196913   -0.0600595
H  3.91781   -2.09091   1.81222     -0.00645796 -0.376464    0.0920151
H  2.04027   -0.678179  2.06541     -0.26051    -0.0132549  -0.241742 
H -0.645857  -0.391663 -0.148472    -0.155841    0.475472   -0.114358 
H  1.27872    2.04379   0.037973     0.912455   -1.04928    -0.0977181
H -0.0889283  3.99574  -1.39174      0.284145    0.14756    -0.427095 
H -2.15832    5.40754  -1.14459      0.156113   -0.0794417  -0.254225 
H -3.47288    2.86454   1.95339     -0.389015   -0.224281    0.367699 
H -1.44727    1.50105   1.82584      0.142731    0.224125   -0.216065 
H  1.16067   -1.1017   -2.11317      0.078076   -0.225036    0.284293 
H  3.02474   -2.67451  -2.30477      0.254004   -0.184148   -0.690872 
36
Energy=-232.34017407 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88167  -0.274606   1.06672     0.0904296  -0.104769   -0.109318 
N  6.10969   0.273539  -0.0159287   1.72378     0.579831   -0.0624714
C  6.76075   1.19609   -0.928437   -0.804128    0.196901   -0.555683 
C  4.74681   0.0776451 -0.0127579  -0.515473    0.0863087  -0.411375 
C  3.93566   0.459171   1.05478     0.427433    0.191856    0.0663772
C  2.58535   0.24398    1.04434    -0.793698    0.259143    0.0128765
C  1.96433  -0.355789  -0.0526395   0.385683    0.804732   -0.214608 
C  0.5423   -0.515908  -0.253966   -2.59863     0.0507489   0.819709 
C -0.45667   0.373066  -0.0128566   0.504623    1.45267    -0.0192791
C -1.95519   0.471107   0.0351198  -0.174021   -3.30904    -1.04047  
C -2.79952   0.761863  -1.07299     1.17113     0.162797    1.01054  
C -4.13053   0.424491  -1.07816    -0.112841    0.380419    0.213017 
C -4.62067  -0.292513  -0.00817933 -0.181154   -0.0583123   0.290523 
N -5.99039  -0.688257   0.0315842  -0.872674    0.426459   -0.185978 
O -6.82608   0.191269  -0.12097     0.398088   -0.380331   -0.0809709
O -6.24472  -1.85448    0.226442    0.0364346  -0.129719    0.141741 
C -3.83143  -0.630157   1.07737    -0.375535    0.16875    -0.0750016
C -2.52088  -0.253364   1.1071      0.668941    0.317803   -0.10607  
C  2.7701   -0.709744  -1.13213    -0.287736   -0.0388553  -0.543961 
C  4.12063  -0.475337  -1.13674     0.00771698 -0.0600152   0.745667 
H  7.0052   -1.35041    0.910541    0.114988   -0.134692    0.100547 
H  6.33045  -0.11228    1.96585    -0.233528   -0.113412    0.980864 
H  7.87383   0.167205   1.19826    -0.255377    0.0985729  -0.330847 
H  7.77737   1.51737   -0.669889   -0.450213   -0.378456    0.432178 
H  6.81909   0.763687  -1.92723     0.103814   -0.127732   -0.283536 
H  6.12811   2.09671   -1.02604     0.259505   -0.0797373   0.0653226
H  4.34214   1.04485    1.86385     0.23314    -0.200222    0.185334 
H  2.01385   0.640051   1.88091    -0.129555   -0.261256   -0.220253 
H  0.301745 -1.54361   -0.54542    -0.299884    0.337338   -0.110906 
H -0.245091  1.41402    0.24426     1.23045    -0.0495104   0.0989482
H -2.36414   1.27781   -1.89817     0.156781    0.176548   -0.455639 
H -4.81448   0.702304  -1.86285     0.154195   -0.00519782 -0.210114 
H -4.27813  -1.17066    1.87837    -0.143117   -0.365196    0.419769 
H -1.90917  -0.569405   1.94919    -0.0170914   0.204698   -0.25336  
H  2.28802  -1.09006   -2.03638     0.181242   -0.0429158   0.32339  
H  4.71439  -0.78766   -1.95598     0.396289   -0.0562044  -0.636957 
36
Energy=-232.989530219 Properties=species:S:1:pos:R:3:forces:R:3
C -2.06184  -4.51516  -0.362474  -0.909169   0.00399637 -0.384634  
N -2.50705  -3.16705  -0.131331  -0.735315   0.0235022   0.299399  
C -3.92033  -2.83881  -0.0677454 -0.157672  -0.99538     0.00174041
C -1.56457  -2.16546  -0.19766    0.199065   0.788872    0.0917563 
C -0.756981 -1.96696  -1.31639   -0.479777  -0.177105   -0.160232  
C  0.182632 -0.974415 -1.3577     0.625299   0.622734   -0.178943  
C  0.356068 -0.10721  -0.277593   0.0321327 -1.04616     0.556751  
C  1.3678    0.909676 -0.101604   1.68323    1.15266    -0.896572  
C  2.71417   0.76872   0.0158302 -0.229801  -0.504151   -0.769742  
C  3.78337   1.76391   0.0144773 -0.57774    1.257       1.10341   
C  3.52468   3.13041  -0.287325   0.180401  -1.13274    -0.0172008 
C  4.47864   4.10333  -0.117473  -0.101449   0.0392739  -0.00253358
C  5.68284   3.738     0.44433    0.328451  -0.00692953 -0.0202483 
N  6.69942   4.71563   0.657161   0.918208   0.118692   -0.208253  
O  7.78452   4.49884   0.136806  -0.428898   0.0456376   0.294769  
O  6.44355   5.67901   1.34211   -0.177357   0.165028   -0.0465148 
C  5.96976   2.42834   0.787537   0.100781   0.251808   -0.282463  
C  5.04168   1.45184   0.57418   -0.835633  -0.60913    -0.200959  
C -0.471224 -0.286114  0.828496  -0.418755   0.654482    0.21464   
C -1.43043  -1.26459   0.866126   0.335537  -0.338118   -0.524901  
H -2.90476  -5.18936  -0.183703   0.188512  -0.00298759 -0.0448474 
H -1.28907  -4.72609   0.342476   0.656369  -0.328167    0.551167  
H -1.66748  -4.71964  -1.36225   -0.105469   0.153426   -0.178751  
H -4.22761  -2.06457   0.646203   0.603061  -0.196905    0.0138309 
H -4.31254  -2.53571  -1.03846    0.0163022  0.167903   -0.340253  
H -4.44607  -3.77559   0.190949   0.0599916  0.430998    0.0831185 
H -0.941043 -2.51899  -2.22426    0.0584061 -0.329939    0.0831081 
H  0.717732 -0.83715  -2.2948     0.167146   0.105822    0.339316  
H  0.926149  1.9093   -0.170028   0.355348  -0.0488904   0.271966  
H  3.18436  -0.217295  0.0496896 -0.646327  -0.0840505   0.0622333 
H  2.56213   3.37207  -0.676906  -0.343663   0.192602   -0.232467  
H  4.34387   5.13057  -0.412937  -0.258299   0.0531152   0.0532065 
H  6.92626   2.2124    1.20197    0.451464  -0.18821     0.256065  
H  5.2724    0.438052  0.893879  -0.165452   0.154056   -0.19594   
H -0.415671  0.442916  1.64098    0.126098  -0.376379   -0.136542  
H -2.02098  -1.40084   1.73442   -0.515023  -0.0163715   0.545516  
36
Energy=-234.084629718 Properties=species:S:1:pos:R:3:forces:R:3
C  6.90695   0.180358  -0.444384   0.0601684  -0.0115441   0.211821  
N  5.96907  -0.909131  -0.515041   0.502317   -0.324212   -0.225742  
C  6.49064  -2.23491   -0.77014   -0.502545   -0.0194762   0.271363  
C  4.63188  -0.691636  -0.47343   -0.693072    0.173899    0.0120779 
C  4.08323   0.35781    0.299063  -0.177582   -0.505588   -0.258478  
C  2.7239    0.531674   0.366375  -0.0510818   0.337442    0.200213  
C  1.82911  -0.272633  -0.342337   0.0184913  -0.321717   -0.0450808 
C  0.40009  -0.127013  -0.276517   0.204811   -0.0746996  -0.140753  
C -0.282801  0.729044   0.505118  -0.0251471  -0.0673335  -0.223557  
C -1.7089    0.852977   0.557672  -0.408136   -0.376982   -0.0700078 
C -2.58122   0.0642031 -0.216866  -0.420172    0.175338   -0.0835336 
C -3.9531    0.221079  -0.125056   0.366606   -0.274278   -0.17096   
C -4.48531   1.14749    0.769308  -0.264664   -0.309224   -0.191386  
N -5.90047   1.31012    0.85316   -0.106682    0.142225    0.0195268 
O -6.59355   0.587413   0.156641  -0.0217593   0.150614    0.170071  
O -6.33229   2.17364    1.60312    0.0531715  -0.302649   -0.213476  
C -3.65176   1.8923     1.58223    0.231776    0.306032    0.13058   
C -2.29036   1.74956    1.45923    0.215072    0.428253    0.464579  
C  2.37883  -1.29885   -1.12858    0.256836    0.0646252  -0.0173412 
C  3.74007  -1.51358   -1.1926    -0.232457    0.285213   -0.0509681 
H  7.60466   0.128445  -1.28626    0.0454353  -0.0936721   0.0869051 
H  7.4835    0.170723   0.501239  -0.191302    0.0327114  -0.335778  
H  6.35302   1.11535   -0.53708    0.177036   -0.0220747   0.112044  
H  5.69013  -2.96355   -0.60071    0.139814    0.127909   -0.135626  
H  6.89661  -2.38121   -1.77413    0.0321514   0.172025   -0.00679977
H  7.24636  -2.45728   -0.0258084  0.435679    0.0405339   0.0436697 
H  4.71054   0.98824    0.897045   0.22688     0.114948    0.0464291 
H  2.3301    1.32403    0.994786   0.127824   -0.0975995  -0.10207   
H -0.132811 -0.798367  -0.934358  -0.0773096  -0.0289845   0.010112  
H  0.255117  1.39405    1.1506     0.142696    0.195356    0.225637  
H -2.18778  -0.653501  -0.921342  -0.030954    0.0377112   0.0744408 
H -4.6276   -0.380236  -0.72914    0.155321    0.169987    0.122383  
H -4.08435   2.58773    2.28522    0.00903263  0.00699409  0.00396807
H -1.6457    2.35396    2.09814   -0.123603   -0.177586   -0.192809  
H  1.72257  -1.9249    -1.71714   -0.00914193  0.00104462  0.0233009 
H  4.12305  -2.25858   -1.88099   -0.0655095   0.044759    0.235243  
36
Energy=-232.97082979 Properties=species:S:1:pos:R:3:forces:R:3
C  7.04306  -0.763636   0.313713   0.0146212  -0.169244  -0.272548 
N  6.07104   0.124779  -0.267241   0.572003    0.213891  -0.576653 
C  6.51802   1.25737   -1.05246    0.837162    0.0106646  0.863305 
C  4.74588  -0.0344723 -0.0312228 -0.93974    -0.233703   0.132345 
C  4.18001  -1.3193     0.136394  -0.0111113   0.756166   0.0277366
C  2.82874  -1.46231    0.326494  -0.844017   -0.285701   0.357219 
C  1.963    -0.369629   0.406427  -0.0851707   1.82814   -1.89712  
C  0.498438 -0.340659   0.344046  -0.306748   -1.3992     1.26354  
C -0.453906  0.299871  -0.358015   0.98945     1.08548   -0.746738 
C -1.89193   0.328641  -0.235012  -0.369219   -1.36869    0.826785 
C -2.8493    0.893639  -1.09945    0.511912    0.085105   0.200782 
C -4.20344   0.733773  -0.863203   0.0570549   0.0975331  0.0948041
C -4.63128  -0.024209   0.224817   0.239337    0.300592  -0.529483 
N -6.0301   -0.172075   0.464899  -0.972609   -0.325887   0.262005 
O -6.64987   0.810695   0.83618    0.310461   -0.353216  -0.308414 
O -6.51855  -1.2811     0.303425   0.325878    0.565121   0.138253 
C -3.71115  -0.637168   1.05428   -0.10418    -0.115967   0.254622 
C -2.36935  -0.444976   0.827229  -0.297615   -0.329767   0.540377 
C  2.53212   0.906846   0.264296   0.709134    0.0518693 -0.145259 
C  3.88323   1.07828    0.0445893 -0.0801948  -0.190707   0.3925   
H  7.96262  -0.213166   0.536477  -0.0895704  -0.0842342 -0.107244 
H  7.28505  -1.61082   -0.357419  -0.00100126  0.207425   0.282537 
H  6.64796  -1.13509    1.26005    0.0316802  -0.164169  -0.0806629
H  7.61202   1.27394   -0.994858  -0.124359   -0.0206682 -0.267816 
H  6.21773   1.28936   -2.10271   -0.211227   -0.34058    0.209216 
H  6.18797   2.15481   -0.542307  -0.0842689   0.487444  -0.19968  
H  4.78127  -2.20212    0.0489104  0.226602   -0.104564   0.0539192
H  2.41801  -2.46273    0.417496  -0.00676588  0.0642691 -0.0679227
H  0.218766 -1.01898    1.13722   -0.827219   -0.370545   0.0968039
H -0.166346  0.966935  -1.14578    0.6889      0.28815   -0.472784 
H -2.53754   1.49093   -1.94339    0.0947267  -0.0541044 -0.0390217
H -4.9438    1.17721   -1.52403    0.229926   -0.044155   0.139708 
H -4.06281  -1.23956    1.87794    0.025978   -0.0312562  0.0316427
H -1.65592  -0.924208   1.49838   -0.366972    0.206916  -0.228716 
H  1.90142   1.78083    0.350318  -0.0117387  -0.0642321 -0.0582656
H  4.29033   2.0831     0.0305581 -0.131101   -0.198187  -0.169779 
36
Energy=-233.642469483 Properties=species:S:1:pos:R:3:forces:R:3
C  2.01718    4.833      3.01316     0.299313   -0.0569168  0.0581282  
N  2.18528    4.53942    1.614      -0.480236    0.376653  -0.434092   
C  2.58645    5.59818    0.711506    0.321647    0.329401   0.691665   
C  1.84095    3.33359    1.09967    -0.278221   -0.807382  -0.257898   
C  2.00596    2.14391    1.84568    -0.0762072   0.189911  -0.613912   
C  1.69654    0.928346   1.28962    -0.00727518 -0.299206   0.240328   
C  1.17275    0.804757   0.00112523  0.0376766   0.275699  -0.222794   
C  0.848069  -0.452571  -0.616477    0.0898347   0.0568917  0.0302505  
C  1.00433   -1.67242   -0.0708841  -0.00978678  0.379003  -0.261335   
C  0.706315  -2.91359   -0.72137    -0.0586393  -0.471584  -0.518799   
C  0.49371   -3.03967   -2.1077     -0.229346   -0.156487   0.111908   
C  0.194281  -4.26688   -2.67285     0.049241    0.0586716 -0.0251646  
C  0.134255  -5.40297   -1.86844     0.10665     0.635382  -0.225652   
N -0.189191  -6.66022   -2.46082    -0.0852379  -1.16148   -0.360983   
O -1.3632    -6.98989   -2.48914     0.559884    0.243619   0.00410724 
O  0.733781  -7.34101   -2.88419    -0.523677    0.459636   0.21587    
C  0.396298  -5.31476   -0.514208   -0.149723   -0.210011   0.0528463  
C  0.661706  -4.08539    0.0399885   0.211538    0.0522344  0.561054   
C  0.986721   1.99085   -0.728305    0.0245526   0.18534    0.215454   
C  1.31526    3.2239    -0.204077   -0.186093   -0.419559   0.137684   
H  1.5642     3.97675    3.52294    -0.0480646   0.271233  -0.18242    
H  1.39117    5.72926    3.19073     0.289691   -0.345514  -0.209094   
H  3.01056    4.9782     3.43947     0.038682    0.274892   0.355848   
H  3.67506    5.56732    0.591507    0.0654352  -0.0980635 -0.209329   
H  2.12028    5.58537   -0.276795    0.0659839  -0.0416255  0.427875   
H  2.37709    6.53699    1.21089    -0.219899    0.350094  -0.109186   
H  2.43807    2.16359    2.8262      0.0527461   0.104622   0.222167   
H  1.86612    0.0294986  1.87367    -0.0189243   0.18002   -0.0369024  
H  0.455749  -0.35673   -1.61865    -0.0597833  -0.0706265 -0.045757   
H  1.38976   -1.7566     0.925407    0.0334294  -0.0632373  0.314141   
H  0.528147  -2.16964   -2.74648     0.0668539  -0.0553006  0.0517992  
H  0.0204616 -4.36436   -3.74137     0.0217716   0.0835864  0.235024   
H  0.367919  -6.21015    0.0878148   0.00647127  0.0270264  0.0734885  
H  0.853135  -4.03022    1.11209    -0.058512    0.0287115 -0.294289   
H  0.554916   1.94191   -1.71834     0.0121907  -0.0191921 -0.000245079
H  1.07131    4.11705   -0.768299    0.136034   -0.28644    0.00821086 
36
Energy=-233.03225 Properties=species:S:1:pos:R:3:forces:R:3
C  4.82696    3.244      3.3895    0.210296   0.224301  -0.207286  
N  3.42586    3.05782    3.11756   0.171957   0.818426   0.887314  
C  2.49376    3.83158    3.90988  -0.524395  -0.590532  -0.12684   
C  2.99084    2.11552    2.24582  -0.171526  -0.525708  -0.474857  
C  3.73759    1.7832     1.09211  -0.645727  -0.169393   0.434281  
C  3.25687    0.861246   0.196877 -0.0330614 -0.687013  -0.589021  
C  2.05173    0.183636   0.392668 -2.26634    1.26222    0.439528  
C  1.27485   -0.616887  -0.558559  1.45395   -1.14048   -0.633429  
C  0.013337  -0.658635  -1.02437  -0.585842   1.17935    0.929388  
C -0.667123  -1.57877   -1.90374   1.23724   -0.819146  -0.738185  
C -1.81476   -1.35959   -2.68981   0.101269   0.0545527  0.444794  
C -2.26933   -2.32581   -3.57008  -0.0788063  0.0825678  0.221932  
C -1.56634   -3.52071   -3.70937  -0.325268   0.378409  -0.145153  
N -2.04927   -4.51421   -4.61264  -0.0181801 -0.522211  -0.375629  
O -3.24233   -4.76721   -4.59266   0.328532   0.228873  -0.0869915 
O -1.23452   -5.06519   -5.33873  -0.299755   0.184192   0.385153  
C -0.404732  -3.73558   -2.99182   0.202774  -0.236238   0.0603172 
C  0.0189627 -2.7814    -2.09799   0.356895  -0.639246  -0.0801147 
C  1.32427    0.498084   1.55259   0.236822   0.552155   0.441893  
C  1.7705     1.44099    2.45535   0.287793  -0.468058  -0.121043  
H  5.17788    2.48966    4.10088   0.0612084  0.0400539  0.156047  
H  5.04267    4.25074    3.79773  -0.231404  -0.526614  -0.32904   
H  5.37242    3.09189    2.45732   0.236942   0.256541   0.24192   
H  1.55571    3.26845    3.96787   0.172256   0.311505   0.306459  
H  2.83248    4.06157    4.92309   0.179444  -0.169461  -0.25013   
H  2.25003    4.74574    3.3812    0.0918916  0.5005    -0.027213  
H  4.6521     2.2923     0.86185   0.172279   0.0311565 -0.0262849 
H  3.8354     0.651751  -0.697114 -0.08318    0.0455816  0.019039  
H  1.9926    -1.35801   -0.879529 -0.107519  -0.5346    -0.846534  
H -0.689696   0.0837253 -0.703614 -0.0648552  0.802739   0.405161  
H -2.37754   -0.443314  -2.59038   0.0935276  0.0870399  0.0100581 
H -3.16042   -2.16214   -4.1706    0.187293  -0.0206671  0.187399  
H  0.138249  -4.65791   -3.13127   0.0220422 -0.0216466 -0.00165301
H  0.929889  -2.97141   -1.52949  -0.383756   0.0254603 -0.180774  
H  0.401007  -0.0259878  1.75743   0.0154682  0.0488008 -0.0699231 
H  1.22154    1.58569    3.37908  -0.0002603 -0.0434108 -0.260583  
36
Energy=-233.542221098 Properties=species:S:1:pos:R:3:forces:R:3
C  4.90462    -1.63927   -3.99555   0.232452    0.144117   0.0422413 
N  4.60093    -2.20918   -2.709     0.220483   -0.694266  -0.312595  
C  5.19551    -3.47495   -2.33495   0.377835    0.311645  -0.112169  
C  3.65652    -1.65586   -1.90959  -0.720236    0.482776   0.503836  
C  3.46039    -0.256303  -1.86655  -0.0744198  -0.637133   0.295143  
C  2.53222     0.287835  -1.01511  -0.399673    0.410582   0.0790755 
C  1.71808    -0.495015  -0.194028  0.114096   -0.754369  -0.180804  
C  0.689809   -0.0209595  0.697331 -0.189952    0.763553   0.186058  
C -0.00225668  1.12302    0.547352  0.326669   -0.596138  -0.483062  
C -0.997143    1.6619     1.42815  -0.576732   -0.125735   1.25058   
C -1.94389     0.860743   2.09512   0.0220415   0.238025  -0.0401035 
C -2.84342     1.41647    2.98792   0.0174449  -0.031937   0.13059   
C -2.79419     2.78209    3.26004   0.137017   -0.499823  -0.227798  
N -3.73034     3.35555    4.1716   -0.829986    0.346375   0.647591  
O -3.59541     3.08905    5.3542   -0.0689271   0.057642  -0.49787   
O -4.61957     4.05965    3.71539   0.66112    -0.337545   0.191861  
C -1.83654     3.5795     2.66219  -0.223443    0.213915  -0.112394  
C -0.969196    3.02127    1.75389   0.411883    0.266985  -0.462574  
C  1.89831    -1.88677   -0.257467  0.343795    0.012865  -0.147268  
C  2.84315    -2.45892   -1.08396  -0.181479    0.280088  -0.0859019 
H  5.31072    -0.631724  -3.8607   -0.0401979   0.0119109 -0.196656  
H  4.02298    -1.58487   -4.66373   0.310642   -0.0787855  0.310409  
H  5.68594    -2.24722   -4.45333  -0.174956    0.121419  -0.175789  
H  5.82051    -3.32682   -1.44734  -0.181788   -0.0717379  0.184255  
H  4.48895    -4.28546   -2.13985   0.0424457   0.125158  -0.189625  
H  5.87962    -3.75847   -3.12628  -0.0355739  -0.310693  -0.143952  
H  4.07679     0.404661  -2.44249   0.0921648   0.0450375 -0.204248  
H  2.4279      1.36746   -0.978604  0.00544458 -0.107154   0.0209069 
H  0.545238   -0.626383   1.58052  -0.201148   -0.0570866  0.0367244 
H  0.144811    1.71396   -0.33435   0.349299    0.264493  -0.324846  
H -2.00289    -0.198181   1.89169   0.0886888   0.0387951 -0.0527292 
H -3.5811      0.801066   3.49639   0.154505    0.1064    -0.161492  
H -1.79983     4.63075    2.90402   0.0582204   0.0212038 -0.0465008 
H -0.228055    3.66607    1.28058  -0.165062   -0.228025   0.106889  
H  1.26722    -2.5306     0.339391  0.00874398  0.0265711  0.00469186
H  2.88505    -3.53925   -1.16585   0.0885833   0.240873   0.167521  
36
Energy=-233.041939437 Properties=species:S:1:pos:R:3:forces:R:3
C  3.15471   1.63055    5.15528     0.197352   -0.00960422  0.0791039 
N  2.99968   2.35204    3.91951     0.256576    0.759685    0.503842  
C  3.156     3.79112    3.91707     0.456132   -0.226566    0.0294312 
C  2.58456   1.72255    2.79322    -0.307698   -0.628648   -0.825523  
C  2.9443    0.381205   2.52774    -0.203817    0.828969   -0.16869   
C  2.55424  -0.22293    1.35923    -0.411716   -0.584409   -0.761132  
C  1.7621    0.424196   0.408663   -0.60545     1.31768     0.786363  
C  1.20545  -0.0343492 -0.8523      0.241795   -1.74995    -0.685021  
C  0.228923 -0.944624  -1.0194     -0.233613   -0.511685    1.11657   
C -0.222195 -1.67537   -2.17978     0.197479    0.971317   -1.40779   
C -1.31588  -2.55222   -2.314       0.427081    0.198167    0.369078  
C -1.64936  -3.09049   -3.54451     0.0894733  -0.0307721  -0.0275797 
C -0.916912 -2.73698   -4.67585    -0.302798   -0.0471836   0.682137  
N -1.26224  -3.30902   -5.93669    -0.266683   -0.27127    -1.2024    
O -0.798992 -4.40374   -6.21014    -0.259086    0.521253    0.251079  
O -1.98477  -2.65627   -6.67593     0.425373   -0.355514    0.491803  
C  0.124441 -1.83326   -4.57968     0.195305   -0.080541   -0.268082  
C  0.465442 -1.32993   -3.34708     0.314449    0.0938694  -0.526062  
C  1.38563   1.74868    0.687034    0.322283    0.0501479   0.40848   
C  1.78679   2.38954    1.84096    -0.00494292 -0.248843    0.165284  
H  3.43189   2.32633    5.95359     0.0555646  -0.200583   -0.172536  
H  3.92677   0.839649   5.08383    -0.338379    0.350216    0.0917877 
H  2.19238   1.19291    5.42366     0.00572906 -0.314096    0.143426  
H  3.90599   4.06705    3.16753    -0.177673    0.0559015  -0.187954  
H  2.24143   4.35904    3.72933    -0.0107182  -0.123035    0.145052  
H  3.5829    4.0758     4.8717     -0.149861    0.197738    0.187081  
H  3.58189  -0.161271   3.19687     0.0309672  -0.0640993   0.195375  
H  2.87434  -1.24195    1.16702    -0.078403    0.0585707  -0.0141841 
H  1.77439   0.30822   -1.70459    -0.0422298   0.195797   -0.169295  
H -0.332711 -1.27443   -0.168502    0.00933342  0.0563049   0.855764  
H -1.89073  -2.84429   -1.44774     0.00143522  0.0942204   0.0606283 
H -2.48734  -3.77494   -3.64826     0.205322    0.140255    0.109862  
H  0.664565 -1.55424   -5.47152     0.0450589   0.0419815  -0.00169131
H  1.29793  -0.628319  -3.28561    -0.341857   -0.328994   -0.122452  
H  0.747061  2.27543   -0.00851917  0.0220469  -0.0248098  -0.00511981
H  1.39875   3.3791     2.0549      0.236171   -0.131471   -0.126625  
36
Energy=-233.584610215 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66155  -0.362251  -1.8484     0.0671896  0.228666    0.0434734
N  5.92862  -0.931406  -0.747968   0.364429  -0.611183   -0.0990081
C  6.62297  -1.8146     0.164852   0.194606   0.463411    0.0536132
C  4.58638  -0.7778    -0.638872  -0.92786    0.113003   -0.03665  
C  3.94859   0.414295  -1.05267    0.0336137 -0.581166    0.321035 
C  2.59509   0.569095  -0.889477  -0.228473   0.31745     0.0333354
C  1.7842   -0.435668  -0.357741   0.73934    0.314395    0.472681 
C  0.384353 -0.239587  -0.0755701 -0.900388  -0.0970488  -0.347548 
C -0.255807  0.85179    0.381834   0.938413   0.523098    0.716867 
C -1.64239   1.04906    0.728496  -0.842405  -0.650743   -0.762514 
C -2.21946   1.86604    1.71973    0.3288    -0.167731   -0.130164 
C -3.59336   1.94495    1.86558    0.201299  -0.0398156   0.0957149
C -4.42297   1.23445    1.00054    0.0439345  0.267011    0.39133  
N -5.83866   1.30356    1.16586   -0.440553   0.263913    0.116607 
O -6.52233   1.29982    0.155727   0.12784   -0.173547    0.247699 
O -6.27994   1.38783    2.30286    0.235254   0.00306858 -0.45259  
C -3.88186   0.471516  -0.0170586 -0.0661273 -0.217618   -0.233111 
C -2.51557   0.376592  -0.131803  -0.428428  -0.437238   -0.402588 
C  2.41749  -1.62837    0.0294232 -0.043189   0.0409462  -0.291078 
C  3.78037  -1.80035   -0.0976933 -0.184559   0.181963   -0.261346 
H  5.96941   0.0971286 -2.56126    0.136941  -0.259095    0.0817429
H  7.28268  -1.10885   -2.38084   -0.302944   0.252902    0.336457 
H  7.29134   0.432598  -1.44689    0.386794   0.103992   -0.221539 
H  6.47932  -1.45327    1.18917   -0.203947  -0.146308    0.0103697
H  6.32529  -2.86486    0.114315   0.066737   0.082797   -0.167745 
H  7.68474  -1.71774   -0.0297039  0.18247   -0.201691   -0.14381  
H  4.51628   1.23947   -1.43391    0.199016   0.094634   -0.148937 
H  2.13841   1.50835   -1.1845     0.0136174 -0.116984    0.0206412
H -0.176915 -1.12846   -0.325235  -0.361348  -0.201022    0.381033 
H  0.309359  1.72989    0.622178   0.701073   0.274369    0.148305 
H -1.59315   2.41808    2.40469    0.0914485  0.0135382  -0.0628426
H -4.04026   2.56761    2.63631    0.131044  -0.180339   -0.146156 
H -4.54188  -0.0525972 -0.691329  -0.0180212 -0.00525553 -0.0239117
H -2.10387  -0.239968  -0.931451  -0.128316   0.236101    0.263763 
H  1.8217   -2.44295    0.41739   -0.0319245  0.0325977   0.0449374
H  4.21171  -2.76859    0.13044   -0.0753756  0.278929    0.151934 
36
Energy=-232.866885824 Properties=species:S:1:pos:R:3:forces:R:3
C  5.98608   2.9694      1.14364    0.409759   -0.170383    0.0350385
N  5.6673    2.02346     0.106564  -0.181562   -0.329342   -0.293196 
C  6.56541   1.83773    -1.01408    0.628775    0.54988     0.628959 
C  4.47117   1.38605     0.0969551 -1.01767    -0.504392    0.148894 
C  3.82414   1.02259     1.30043    0.172448   -0.152136   -0.889608 
C  2.63713   0.335151    1.26916   -1.02377    -0.383397    0.0294702
C  1.99496   0.00178461  0.0748731  0.859315    1.02012    -1.28511  
C  0.733575 -0.670314   -0.186661  -1.45146    -0.498598    1.40725  
C -0.501735 -0.184527    0.0327612  1.81528     0.186233    0.938674 
C -1.7391   -0.916376    0.106226  -1.38457    -1.0179     -0.837071 
C -2.46069  -1.31741     1.24706    0.555838    0.196422   -0.332919 
C -3.63356  -2.04228     1.12859   -0.108142    0.0127661  -0.106742 
C -4.12998  -2.35347    -0.135564   0.447817    0.331548    0.53318  
N -5.33289  -3.11333    -0.244428  -1.15711    -0.537192   -0.279412 
O -5.23494  -4.32793    -0.298664   0.0335321   0.637676    0.0866206
O -6.38816  -2.49851    -0.299207   0.684945   -0.32438     0.0838174
C -3.47081  -1.92108    -1.27087   -0.275026   -0.283043   -0.14564  
C -2.29066  -1.22897    -1.1399     0.14277     0.0801132  -0.347428 
C  2.62817   0.386262   -1.11874    0.474005    0.195712    0.267754 
C  3.83552   1.05369    -1.11697   -0.225176    0.129285    0.300049 
H  7.01336   2.80154     1.48242   -0.0208645  -0.00125246  0.154288 
H  5.30406   2.89327     2.01298    0.423466    0.0730633  -0.743721 
H  5.94265   3.97307     0.718906  -0.0808777   0.296825    0.128234 
H  7.3944    1.19584    -0.695992   0.0179697  -0.226457   -0.0668021
H  6.12406   1.42234    -1.92341    0.0274579   0.171847    0.528553 
H  7.01103   2.80336    -1.22283    0.112723    0.316697   -0.430911 
H  4.28017   1.21434     2.25112    0.0801207   0.0514128   0.155101 
H  2.18111   0.0392235   2.20845   -0.0284183   0.0316994  -0.0830899
H  0.866271 -1.71385    -0.433401  -0.235746   -0.248547   -0.112475 
H -0.623156  0.852855    0.272209   0.198273    0.52762     0.291263 
H -2.08809  -1.09264     2.23541    0.0708069   0.0673371  -0.0444691
H -4.18675  -2.36087     2.00832    0.206556    0.0767995  -0.159249 
H -3.88404  -2.15219    -2.24081    0.0392452   0.0202946  -0.0540754
H -1.77546  -0.906288   -2.04518   -0.099576   -0.089301    0.305864 
H  2.14929   0.174455   -2.0647    -0.00115618 -0.0171914   0.030468 
H  4.2416    1.40844    -2.05763   -0.109993   -0.189846    0.158426 
36
Energy=-233.577960118 Properties=species:S:1:pos:R:3:forces:R:3
C -3.05806  -3.7548   -0.584005   0.0129264  -0.378847   -0.28014    
N -1.68544  -3.91722  -0.182275   0.704903   -0.0588731  -0.154164   
C -1.17431  -5.22681   0.165872  -1.01091    -0.314491   -0.284378   
C -0.881495 -2.83917  -0.0131707  0.439609    0.873305   -0.000842175
C -1.01679  -1.68898  -0.824245   0.484069   -0.268592    0.442566   
C -0.161936 -0.627    -0.669429  -0.0201092   0.279656   -0.173423   
C  0.838705 -0.605693  0.304277  -0.169644   -0.473876    0.0110666  
C  1.76658   0.481393  0.462899   0.269312    0.465181   -0.169449   
C  1.93023   1.53148  -0.36213   -0.108464   -1.57908     0.0896487  
C  2.92864   2.55808  -0.246127   0.915916    1.19014     0.375118   
C  4.30781   2.4384   -0.504156  -0.288951   -0.0993546   0.283557   
C  5.16385   3.50777  -0.30734   -0.0122398  -0.15622    -0.0756039  
C  4.65454   4.73233   0.119775   0.31799    -0.259515   -0.227327   
N  5.54525   5.82745   0.328319   0.157731    0.408142    0.162035   
O  6.73481   5.5775    0.429562  -0.301209    0.150095   -0.0856018  
O  5.06137   6.94714   0.410549   0.240794   -0.439732   -0.0293599  
C  3.29681   4.89133   0.323932  -0.184977    0.1875      0.0995375  
C  2.4613    3.81321   0.155113  -0.483219    0.238179   -0.041521   
C  0.95441  -1.73996   1.12496   -0.223336    0.0663195  -0.0673044  
C  0.126403 -2.83287   0.972849  -0.116435    0.424501   -0.0142438  
H -3.39923  -4.66556  -1.08636    0.0408432   0.129467   -0.0799058  
H -3.19947  -2.89373  -1.26611    0.096074   -0.59981     0.504034   
H -3.66755  -3.62855   0.311659  -0.281056    0.178115    0.0435515  
H -1.20254  -5.85828  -0.729036   0.191841   -0.0290711  -0.107853   
H -0.168799 -5.2611    0.592468  -0.407939    0.321128   -0.285866   
H -1.88677  -5.6676    0.853404  -0.00270991 -0.362961    0.515427   
H -1.739    -1.65414  -1.61528   -0.168775    0.00804606 -0.0951925  
H -0.267764  0.228018 -1.32939   -0.0518754  -0.126234    0.0952462  
H  2.36933   0.39859   1.35582    0.251271    0.126491    0.000618793
H  1.32428   1.60686  -1.24269   -0.328954    0.0829223  -0.279084   
H  4.72262   1.49545  -0.828122  -0.120663   -0.0390986  -0.0211449  
H  6.23006   3.41436  -0.496862  -0.247529    0.00983058  0.0680132  
H  2.9191    5.85433   0.632019  -0.00656142  0.00805431  0.028013   
H  1.39434   3.95108   0.333032   0.289456   -0.122127   -0.0331789  
H  1.69627  -1.75157   1.91143    0.0248956   0.0144033  -0.0194845  
H  0.193875 -3.64694   1.68581    0.0979218   0.146408   -0.193366   
36
Energy=-232.988623331 Properties=species:S:1:pos:R:3:forces:R:3
C -0.455809  -1.20599    5.52057  -0.0472905    0.202827     0.0978698
N -0.677021  -1.67559    4.17801  -0.442533    -0.996139     0.439327 
C -1.54481   -2.81878    3.99074  -0.176168     0.419199    -0.218073 
C  0.0127542 -1.1694     3.12677   0.636233     0.464323    -0.722276 
C  0.38811    0.193072   3.08353  -0.0920237   -0.820925    -0.113566 
C  1.04386    0.697135   1.98879   0.499804     0.354656    -0.604573 
C  1.40704   -0.0984895  0.900246 -2.11923     -1.07789     -0.224123 
C  1.87226    0.375968  -0.398058  1.13708      1.01306     -0.778041 
C  1.31796    0.607061  -1.602    -0.730527    -0.401593     2.24613  
C  1.89905    1.13947   -2.80454   1.8451       0.599772    -0.849667 
C  2.07351    2.51197   -3.06691  -0.220913    -0.400489     0.0245901
C  2.75195    2.94014   -4.19451  -0.107718     0.00402404  -0.164011 
C  3.30145    2.00437   -5.06844  -0.270678     0.329404     0.53368  
N  3.98865    2.45784   -6.23391   0.696796     0.162148    -0.896018 
O  3.33017    2.99557   -7.10857   0.25716     -0.144822     0.53267  
O  5.19376    2.26101   -6.29363  -0.700688     0.0295212    0.0633084
C  3.19388    0.652356  -4.80223   0.0692638   -0.0057493   -0.3425   
C  2.4909     0.239387  -3.6958   -0.186814    -0.494875     0.241571 
C  1.05451   -1.45714    0.957416 -0.112431     0.127852     0.277042 
C  0.370684  -1.98445    2.03329   0.320585     0.144347     0.306064 
H  0.591339  -0.914802   5.6507   -0.0473767   -0.124382     0.0238848
H -0.714956  -1.96583    6.28358   0.10518      0.370349    -0.566961 
H -1.06304   -0.310822   5.66053  -0.151534     0.114602     0.470601 
H -2.10008   -2.69322    3.05462   0.202073    -0.0962832   -0.0439869
H -1.03622   -3.78588    3.97436   0.0898122   -0.000418516  0.108245 
H -2.29279   -2.80356    4.77489  -0.0296641   -0.157639     0.268565 
H  0.107822   0.867219   3.86806  -0.00640735   0.026859     0.264809 
H  1.28863    1.75425    1.96868  -0.0439271   -0.0710238   -0.0517314
H  2.92478    0.565576  -0.244065  0.562879     0.434533    -0.687401 
H  0.272292   0.420298  -1.74322  -0.662144    -0.228632     0.237385 
H  1.64827    3.25237   -2.40572   0.0358131   -0.092355     0.10261  
H  2.87926    3.99917   -4.40355  -0.0908775   -0.230637     0.0754631
H  3.64669   -0.0560286 -5.47907  -0.00314576  -0.0593807    0.0291386
H  2.40345   -0.830966  -3.50664  -0.000484631  0.315035     0.0163277
H  1.34393   -2.11419    0.148985 -0.0599467    0.0637976   -0.0546797
H  0.199159  -3.05426    2.07415  -0.155257     0.22692     -0.0416769
36
Energy=-233.076200304 Properties=species:S:1:pos:R:3:forces:R:3
C  6.17684  -1.92658   -2.42     -0.276968   0.395547    0.246901 
N  5.18418  -2.45638   -1.48311   2.23999   -1.63587    -0.756694 
C  5.36708  -3.85032   -1.10703  -1.67249   -0.455903   -0.351762 
C  4.0377   -1.77479   -1.1517   -1.09162    0.554175    0.623187 
C  4.02451  -0.775203  -0.172272  0.154593   0.395137    0.0843226
C  2.86352  -0.0754952  0.15942   0.462286  -0.194914    0.275346 
C  1.62377  -0.430887  -0.375694  0.935705  -1.19196    -0.673564 
C  0.357696  0.125138  -0.041161  0.0469325  0.538973    0.0125345
C  0.151659  1.31331    0.53058   0.900492   1.06921     0.973547 
C -1.09817   1.91953    0.917145  0.453379  -0.112475    0.6599   
C -2.29633   1.32922    0.544083 -1.4181     1.18606     0.656208 
C -3.50078   1.84716    1.00377  -0.358027   0.408876    0.508874 
C -3.50197   2.90252    1.93796   0.0445797 -0.64847    -0.579151 
N -4.68779   3.46287    2.48182   0.123977   0.39976     0.155877 
O -5.74536   3.00316    2.16482  -1.30217   -1.08501    -0.76596  
O -4.61163   4.4044     3.23927   0.672614   0.434264    0.377014 
C -2.30511   3.46403    2.3196    0.250281   1.69388     0.376021 
C -1.12719   3.03327    1.79991   0.623236  -0.843839   -0.720178 
C  1.63692  -1.51565   -1.30699  -0.891251   0.647442    0.93423  
C  2.77989  -2.14479   -1.67282   1.08162    0.0800142  -0.218003 
H  5.74779  -1.79772   -3.4309    0.100761  -0.0522434   0.231702 
H  7.13924  -2.47869   -2.53227  -1.05584    0.00201872  0.496584 
H  6.40903  -0.962153  -2.00033   0.423218   0.746964   -0.311699 
H  4.3441   -4.29882   -1.03028   0.633529   0.0194347   0.0371461
H  5.93218  -4.48437   -1.8214   -0.233381   0.764031    0.256937 
H  5.81034  -3.92809   -0.118998  0.300457  -0.00685372  0.178103 
H  4.93982  -0.548313   0.386562 -0.300495   0.00128659 -0.453428 
H  2.95833   0.678806   0.942092 -0.218825  -0.176942   -0.282999 
H -0.481897 -0.442624  -0.332467 -0.736596  -0.612027   -0.396573 
H  1.04059   1.84829    0.89645  -0.364326  -0.0304346  -0.340808 
H -2.35057   0.531117  -0.133704  0.127956  -0.802822   -0.687937 
H -4.47856   1.49317    0.681853  0.351524  -0.16014     0.0316381
H -2.32132   4.3974     2.90876  -0.0525433 -0.763768   -0.0379272
H -0.216853  3.54246    2.07051   0.145406  -0.123035   -0.0488327
H  0.66531  -1.86765   -1.64178   0.222979   0.0585118  -0.253937 
H  2.81052  -2.88899   -2.43787  -0.322889  -0.49887    -0.23662  
36
Energy=-231.312609983 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69077  -1.4762     1.90583   0.0472076  0.408091    0.18779  
N  5.67902  -0.41662    1.94634   1.46628    0.0557786  -0.660177 
C  5.88118   0.699291   2.85897  -0.605665  -0.946563    1.11418  
C  4.49245  -0.553487   1.26653  -1.41641    0.439816   -0.920506 
C  4.38879  -0.298898  -0.105711  0.209764  -0.455411   -0.238519 
C  3.18709  -0.446037  -0.799818 -0.237949   0.497625   -0.148919 
C  1.99287  -0.725919  -0.132633 -0.247444   2.84298     1.79884  
C  0.540011 -0.331996  -0.412318  1.67622   -1.49988    -1.90896  
C -0.202297  0.709811  -0.792731 -0.395256   0.749535    2.58021  
C -1.69971   0.649106  -0.949904  1.89243   -0.543556   -2.02123  
C -2.51504   1.75959   -0.790899 -0.903943  -0.731698   -0.597841 
C -3.75481   1.80864   -1.41608  -0.763409  -0.617056   -0.649114 
C -4.13745   0.780905  -2.30142   0.73392    0.934225    1.1004   
N -5.37542   0.774403  -2.99673  -0.680645   0.660738   -1.14067  
O -6.31891   0.223606  -2.51018  -0.5975    -0.777102    1.14774  
O -5.44754   1.30794   -4.08123   0.70423    0.384116   -0.258647 
C -3.30866  -0.304483  -2.4701   -1.03632   -1.63031    -0.262267 
C -2.14045  -0.411943  -1.78684   0.570713   0.583338    0.861788 
C  2.09674  -0.893077   1.28352  -0.819111  -0.0105708  -1.05912  
C  3.27993  -0.814114   1.93916   1.29455   -0.465746   -0.0178132
H  7.65806  -1.09922    1.52526  -0.289764  -0.0843819   0.0644214
H  6.4736   -2.43446    1.37836  -0.462184   1.13374     0.149458 
H  6.77865  -1.70216    2.9553    0.701006  -0.643878    0.534743 
H  5.25803   0.473777   3.76138   0.36711    0.413151   -0.0698588
H  6.91881   0.8435     3.2253   -0.547165  -0.355393   -0.655677 
H  5.50394   1.63239    2.45185   0.0970631  0.00279274 -0.300327 
H  5.26244   0.0633825 -0.659836 -0.284706  -0.414763    0.247499 
H  3.21092  -0.214875  -1.8659   -0.262575  -0.0926643   0.272712 
H  0.1716   -1.30291   -0.595973 -1.49863   -1.08388     0.113705 
H  0.167638  1.7088    -0.518087 -0.0925356 -0.273601   -0.592178 
H -2.27034   2.55917   -0.158358  0.543205   0.808661    0.640851 
H -4.48239   2.60405   -1.26462   0.451699  -0.00267238  0.081819 
H -3.68943  -1.18168   -3.02154   0.334879   0.642245   -0.010876 
H -1.55109  -1.30784   -1.89285   0.149085   0.117383   -0.0394201
H  1.15859  -1.00127    1.82033   0.200731  -0.139274    0.0946942
H  3.37991  -1.03283    2.97947  -0.298875   0.0941895   0.561258 
36
Energy=-229.954083965 Properties=species:S:1:pos:R:3:forces:R:3
C -1.48554   4.81988  -1.9276     -0.242692   -0.219921  -0.236158  
N -1.33619   3.44897  -2.42351     0.412868    1.43805   -1.50671   
C -2.30665   2.95491  -3.38983    -1.01645    -0.0916772  1.2836    
C -0.403956  2.59469  -1.88502     1.21506    -1.15776    0.121142  
C  0.946166  2.64252  -2.2504      0.0773948   0.0609876  0.119512  
C  1.8961    1.78219  -1.69816     0.724176   -1.00198    0.0710435 
C  1.52344   0.737504 -0.849987   -4.28978    -1.7992     2.63386   
C  1.8124   -0.576461 -0.00422688  3.98517     2.27891   -2.23776   
C  1.57878  -1.28571   1.10188     0.0303823   2.72356   -0.535234  
C  2.63995  -2.14592   1.64445    -1.77582    -1.77129    0.582684  
C  3.81209  -1.78026   2.28912    -0.0698329  -1.08002   -0.112438  
C  4.55772  -2.73307   2.97212     0.0188959  -1.22801    0.306392  
C  4.067    -4.04759   3.10518     0.218925    1.42506   -0.511385  
N  4.74731  -5.07556   3.80983     1.39625    -0.432629   0.23807   
O  4.33882  -5.40826   4.88348    -1.09739    -0.0137141  1.06944   
O  5.73906  -5.57756   3.3298      0.199708    0.315048  -0.810584  
C  2.88989  -4.39225   2.48146    -0.0125988  -1.87299   -0.403452  
C  2.20374  -3.49628   1.72678     0.216683    1.08553   -0.125522  
C  0.127206  0.64289  -0.557107   -0.276401    0.608671  -0.686921  
C -0.778553  1.5244   -1.04555    -0.635989    1.25198   -0.451191  
H -1.85999   5.48904  -2.72422     0.202283   -0.365836   0.265336  
H -0.628873  5.33456  -1.43276    -0.204973   -0.979766  -0.626387  
H -2.25017   4.68321  -1.18139    -0.628554    0.791308   0.666625  
H -3.15531   2.54974  -2.78227    -0.0297455   0.0592832 -0.573811  
H -2.74511   3.71556  -4.06868     0.68045    -0.197267   0.51835   
H -1.92242   2.12298  -3.97206     0.304431    0.11854   -0.0281649 
H  1.27715   3.3488   -3.02059    -0.134062   -0.146145   0.539615  
H  2.92043   1.89596  -2.0564     -0.124156   -0.118328   0.302934  
H  2.66804  -0.807526 -0.575736    1.73948    -1.6363    -0.0476694 
H  0.725088 -0.97211   1.72086     0.468474   -0.617236   0.122849  
H  4.21203  -0.812464  2.23687     0.164383    1.1516    -0.139376  
H  5.52929  -2.53806   3.42268    -0.338447    0.29644   -0.13359   
H  2.6037   -5.4576    2.44063    -0.00904551  0.619753   0.351271  
H  1.3229   -3.82128   1.19789    -0.0718382   0.164142  -0.00472526
H -0.182127 -0.229814  0.0109643  -0.544854    0.695184  -0.115668  
H -1.80589   1.51834  -0.75467    -0.55239    -0.353948   0.0940249 
36
Energy=-232.663009732 Properties=species:S:1:pos:R:3:forces:R:3
C -0.620615  0.587438   5.60029   0.155436   0.010563    -0.568619 
N  0.536685  0.0793777  4.86102  -0.0435571 -0.508861     2.60286  
C  1.66507  -0.334414   5.68254   0.790372  -0.250294    -1.23161  
C  0.666686  0.206158   3.49872   0.220559  -0.0519167   -1.38471  
C  0.04744  -0.677893   2.60787  -0.458233  -0.114638    -0.154444 
C  0.170566 -0.54566    1.22409   0.0101321 -0.516922     0.503829 
C  1.03009   0.398307   0.658594  0.402093  -0.0602243    1.28229  
C  1.43452   0.428268  -0.715854 -0.954013   0.480399     0.0114025
C  1.01417  -0.361149  -1.70642   1.7826    -2.683       -0.7538   
C  1.67743  -0.488959  -3.05498  -2.17001    2.20223      1.12843  
C  1.38102  -1.55193   -3.89489   0.625039   0.597455    -1.23782  
C  1.55453  -1.42445   -5.26746   0.253343   0.540488    -0.721414 
C  1.92462  -0.180588  -5.8173   -0.131974  -0.875926     0.49853  
N  2.08821   0.0435582 -7.20976   0.474034   0.114583    -0.280445 
O  1.40518  -0.567578  -7.97805  -1.20483   -1.19256     -0.631748 
O  2.92449   0.828795  -7.59713   0.480211   0.601016     0.565209 
C  2.19224   0.874045  -4.97495   1.55016    1.17815     -0.304078 
C  2.12437   0.733474  -3.62634  -0.0759875 -0.682698     0.656983 
C  1.7283    1.23571    1.58351  -0.0105565 -0.401489    -1.52028  
C  1.55067   1.1434     2.92365  -0.723401  -0.200659     0.881492 
H -0.486266  1.65419    5.85832  -0.0542892 -0.235234    -0.0100122
H -0.933446  0.054859   6.52881   0.780984   7.21391e-05 -0.728785 
H -1.42255   0.486046   4.88841  -0.672464   0.259288    -0.0903616
H  2.33315  -0.939615   5.01853  -0.330516   0.410989     0.489702 
H  2.30224   0.459105   6.12528  -0.512353  -0.0456817   -0.146563 
H  1.32061  -1.00528    6.46359  -0.129984   0.0980339    0.178247 
H -0.526339 -1.52795    2.99485   0.0587185  0.536962    -0.0741715
H -0.345133 -1.29169    0.617435  0.17758    0.370493     0.0372738
H  1.98974   1.28994   -0.963627  0.86489    0.705177    -0.197225 
H  0.507028 -1.2933    -1.41632  -0.157025   0.534048    -0.270174 
H  1.08507  -2.49276   -3.53912  -0.418171  -0.891995     0.615482 
H  1.42904  -2.24143   -5.97583  -0.159107   0.0716249    0.371697 
H  2.64947   1.78621   -5.39618  -0.616947  -0.415535     0.103891 
H  2.40736   1.5616    -2.99758  -0.163647  -0.023856     0.0620655
H  2.47838   1.89518    1.15634  -0.189241   0.141431     0.203897 
H  1.99343   1.82732    3.61379   0.550151   0.298487     0.112975 
36
Energy=-229.899243633 Properties=species:S:1:pos:R:3:forces:R:3
C  3.43638   5.41705   0.327672   0.450847  -0.348498    0.0259396
N  3.86973   4.12649  -0.212838   0.372347   0.708099   -0.287608 
C  4.82915   4.08729  -1.30921   -0.364051   1.88621    -0.0709229
C  3.22942   2.95986   0.130379  -0.587569  -1.76522     0.385412 
C  3.52921   2.26679   1.30868   -0.139816   0.0987168   0.0848822
C  2.87392   1.08693   1.6637    -0.1275    -1.28707     0.0898718
C  1.97753   0.464054  0.792978  -2.0853     0.634456   -5.23542  
C  1.10015  -0.777179  0.281935   1.96197   -0.257487    4.95104  
C  0.140533 -1.28838  -0.49196    0.44572    2.43354     1.29309  
C -0.566907 -2.50068  -0.0603537 -0.0981385 -0.710936   -2.35725  
C -1.46358  -2.65739   0.985902   0.120909  -1.01332    -0.426159 
C -2.23117  -3.81175   1.07834   -0.164169  -1.00155    -0.492944 
C -2.18129  -4.77405   0.0497716  0.0655323  1.01808     0.779345 
N -2.95873  -5.96213   0.0579871 -0.671678  -0.404038   -0.506284 
O -3.01979  -6.61369   1.05899    0.218895  -0.280216    1.65067  
O -3.53035  -6.305    -0.952797   0.160647   0.477767   -0.757221 
C -1.30525  -4.59546  -0.996208   0.542913  -1.62273    -0.824505 
C -0.476878 -3.52101  -1.04593    0.0188965  0.839704    0.653361 
C  1.74917   1.13538  -0.448545   0.71057    0.764432    0.0993829
C  2.3401    2.31552  -0.755332   0.447791   1.33777     0.195393 
H  2.76912   5.31069   1.20291    0.403343  -0.263971   -0.541219 
H  2.95892   6.14287  -0.371514   0.106307  -0.777537   -0.0177354
H  4.37523   5.84362   0.638721   0.215693   0.837391    0.51399  
H  4.91717   5.15903  -1.62093    0.184442  -0.734164   -0.0436286
H  5.85873   3.74573  -1.07473   -0.671765  -0.100767    0.331495 
H  4.45227   3.54737  -2.17244   -0.0260927 -0.292114   -0.022302 
H  4.32735   2.63036   1.96622   -0.549423  -0.00910501 -0.191167 
H  3.18728   0.620196  2.59884   -0.27773   -0.0210218  -0.177955 
H  1.46634  -1.36336   1.07845   -0.401108  -2.4164      0.869887 
H -0.278458 -0.626658 -1.26451   -0.216305  -0.848091    0.0401874
H -1.55303  -1.96393   1.7672     0.0356855  0.96392     0.670947 
H -2.88631  -4.04217   1.91661    0.163497   0.377264   -0.15266  
H -1.14315  -5.42996  -1.7004    -0.411226   0.575098    0.199118 
H  0.243238 -3.45018  -1.84445    0.0204056  0.180233    0.0143972
H  1.14024   0.602342 -1.17317    0.242846   1.00343    -0.0830175
H  2.1012    2.86973  -1.63615   -0.0973775  0.0181134  -0.660417 
36
Energy=-232.851655938 Properties=species:S:1:pos:R:3:forces:R:3
C  1.70998     5.74466  -1.06379   -0.161024   -0.603198  -0.285245  
N  1.58701     4.54206  -1.89028    0.542572    0.961522  -0.987986  
C  1.40282     4.71112  -3.32646    0.950507    1.03404    0.0112411 
C  1.4113      3.28639  -1.35997    0.0693413  -1.47208    0.548928  
C  2.48269     2.529    -0.873023   0.276133   -0.0456555  0.281767  
C  2.30546     1.25754  -0.325759   0.329647    0.139239  -0.253383  
C  1.06397     0.619385 -0.359086  -0.489904    1.58284   -0.720786  
C  0.737277   -0.687766  0.101288   0.422985   -0.40259    0.517572  
C  1.37645    -1.36128   1.0599     1.707       0.27898    0.698773  
C  1.17084    -2.70934   1.52914    0.484449   -0.188551  -0.407746  
C -0.0024868  -3.36459   1.18686    0.212232   -1.6633     0.871704  
C -0.17982    -4.69956   1.52848    0.419012   -0.864507   0.384805  
C  0.875638   -5.41976   2.1233    -0.839137    1.06222   -0.454641  
N  0.792251   -6.79218   2.47766   -1.00872    -0.858259   0.552113  
O  1.33835    -7.60156   1.78704    1.00563    -0.386928  -1.11738   
O  0.152126   -7.12331   3.45059   -0.365284    0.660302   0.468134  
C  2.04455    -4.76448   2.43582    0.840159   -0.708486   1.29934   
C  2.19253    -3.43588   2.19909   -0.553251    1.3389    -0.604924  
C -0.00431547  1.36869  -0.943483   0.440409   -1.3755     0.173543  
C  0.163966    2.62908  -1.41158    0.51503     1.01123    0.0771095 
H  0.795557    6.36172  -1.13891    0.236359   -0.150861   0.00479038
H  2.58367     6.41974  -1.22056   -0.373988   -0.727073  -0.444004  
H  1.79283     5.34102  -0.0686128 -0.0342457   0.184536   0.556306  
H  2.23012     5.40734  -3.61694   -0.489548   -0.365767  -0.171764  
H  1.49529     3.8247   -3.98781   -0.12112     0.262281   1.02995   
H  0.474762    5.23221  -3.54073   -0.40376     0.0110904 -0.200136  
H  3.5044      2.9185   -0.950197  -0.511521    0.0105449  0.212668  
H  3.2065      0.747218  0.0180715 -0.402718   -0.0156438 -0.00383294
H -0.0977558  -1.14038  -0.356959  -0.908027   -0.296279  -0.439184  
H  2.28987    -0.90076   1.46466   -0.411379   -0.0441882 -0.00657686
H -0.811385   -2.88049   0.727911  -0.703157    0.650667  -0.470629  
H -1.10587    -5.25028   1.37317    0.144878    0.359727  -0.181905  
H  2.79425    -5.28475   3.05696   -0.267384    0.180813  -0.656973  
H  3.09559    -2.94315   2.51987    0.00397496  0.160061  -0.0910083 
H -0.943467    0.838136 -1.072     -0.0301864   0.309616   0.151396  
H -0.647457    3.22939  -1.75986   -0.525958   -0.0297403 -0.342045  
36
Energy=-232.574326324 Properties=species:S:1:pos:R:3:forces:R:3
C  6.24401   1.06672    -2.87065   -0.456348  -0.0149987  0.25753   
N  5.71575   1.24155    -1.51631    1.89649    1.21253    0.162653  
C  6.62137   1.70783    -0.473717   1.2521    -0.111905  -1.10868   
C  4.47561   0.78658    -1.13701   -1.51591   -0.24698    0.421893  
C  3.3075    1.51408    -1.39174   -0.294392   0.117984  -0.317448  
C  2.04635   1.04979    -1.01567    0.334489   0.57033    0.00203647
C  1.89798  -0.104599   -0.244288   1.55748    0.042985  -0.154326  
C  0.684916 -0.555392    0.353546  -0.211526  -0.179706  -0.778257  
C -0.542809 -0.0976942   0.0999681 -0.997425   2.21902    1.96542   
C -1.71831  -0.354201    1.00618    0.86198   -1.6025    -2.64582   
C -2.77593   0.531964    1.14539   -0.850772  -0.944247   0.590567  
C -4.02141   0.0713018   1.55387   -0.487563  -0.712781   0.269499  
C -4.24077  -1.31113     1.71896    0.190093   1.12816    0.00880599
N -5.48822  -1.864       2.11182   -0.763636   0.722603  -0.456951  
O -5.51317  -2.93872     2.63588    0.592781  -1.42339    0.672554  
O -6.50681  -1.25036     1.88395   -0.22928    0.941222  -0.272319  
C -3.18929  -2.18322     1.55387    0.286484  -1.5136     1.23199   
C -1.94318  -1.73576     1.2537     0.428065   0.803396   0.0306251 
C  3.10815  -0.789681    0.0879285 -1.44332    0.108987   0.418037  
C  4.32264  -0.366776   -0.338934   0.615236   0.506257  -0.844316  
H  6.45244   0.00219012 -3.08495   -0.02449    0.237422   0.0594356 
H  7.14844   1.65054    -3.16185   -0.706556  -0.264012   0.819954  
H  5.431     1.40749    -3.48958   -0.213222  -0.0698754 -0.791541  
H  7.58213   1.88161    -1.02169   -0.517853   0.0062565  0.668258  
H  6.37579   2.66326     0.0347427 -0.420102  -0.551584  -0.40023   
H  6.82593   0.941118    0.267258  -0.0919133 -0.0875983  0.345933  
H  3.37245   2.49883    -1.86883    0.0443575 -0.541482  -0.0165296 
H  1.20029   1.69641    -1.25354    0.154834  -0.352682   0.104189  
H  0.784272 -1.4139      0.957886   0.177115  -0.705719   0.808285  
H -0.614166  0.843185   -0.465641  -0.217182  -0.584868   0.0397796 
H -2.67128   1.56731     1.01729    0.339053   1.07209   -0.311438  
H -4.86929   0.718672    1.77067    0.329926   0.0371665 -0.234853  
H -3.32205  -3.23686     1.85515   -0.123303   0.538832  -0.522636  
H -1.13095  -2.44187     1.19984    0.0360682  0.0724875 -0.192849  
H  3.00955  -1.62337     0.777308   0.177398  -0.0705845 -0.26542   
H  5.21858  -0.924559   -0.17699    0.290831  -0.359214   0.436179  
36
Energy=-232.31411211 Properties=species:S:1:pos:R:3:forces:R:3
C  2.00089   -1.53274   -5.6315   -0.0817278 -0.489007   0.0886863  
N  1.44942   -2.13561   -4.41477   1.24826   -0.214405  -0.750548   
C  0.862619  -3.4652    -4.49908  -1.29753    0.73452   -0.638733   
C  1.33469   -1.39932   -3.25998  -0.0306633  0.357063   1.68819    
C  2.41953   -1.19137   -2.40062   0.380197   0.264527   0.00466767 
C  2.30759   -0.436472  -1.23225   0.226627  -0.532464  -0.158484   
C  1.07121    0.0390415 -0.79077  -0.282173  -1.39845   -0.916859   
C  0.805316   0.55635    0.521458  0.613622   1.21287    0.370024   
C  1.66671    0.729093   1.52607   1.79108   -2.21124    0.276358   
C  1.59378    1.23409    2.8945   -2.02798    0.264877   0.000567964
C  1.46889    2.61437    2.94388  -0.221553   0.30709    2.01375    
C  1.15354    3.24274    4.14221  -0.110701  -0.027712   1.13266    
C  0.850506   2.47172    5.28246   0.285373   0.524997  -1.23377    
N  0.490248   3.04086    6.53238  -0.868464   0.147739   0.593838   
O  1.23527    3.81328    7.06019   1.31196    1.00143    0.0259641  
O -0.55542    2.71938    7.05126  -0.472398  -0.667875  -0.385526   
C  0.953958   1.10129    5.21442   0.423623  -0.68099    1.51446    
C  1.35949    0.480868   4.077     0.510824  -0.0422246 -1.79138    
C -0.0456902 -0.259532  -1.63196   0.383592   0.600329   1.49555    
C  0.0843934 -0.936088  -2.79874   0.699249  -0.173801  -0.985783   
H  2.96946   -1.98711   -5.91079  -0.224206   0.127766   0.0990494  
H  2.11828   -0.425771  -5.69843  -0.258156  -0.863814   0.805154   
H  1.24818   -1.81791   -6.34723  -0.0132741  0.0971873 -1.01612    
H -0.231771  -3.30386   -4.67173   0.255396  -0.50431   -0.0173169  
H  1.21963   -4.09993   -5.33654   0.188622   0.702886   0.549916   
H  0.947895  -4.01085   -3.56434   0.308778   0.0930652  0.0758604  
H  3.38572   -1.66029   -2.62007  -0.391433   0.365814  -0.117055   
H  3.21076   -0.341327  -0.627468 -0.371149   0.142575  -0.0766953  
H -0.144379   1.00925    0.592793 -1.10975    0.368112   0.298782   
H  2.61865    0.181314   1.46267  -0.020662   0.130006  -0.503318   
H  1.66562    3.23323    2.1207    0.148366   0.41474   -1.03491    
H  1.12807    4.32283    4.27542  -0.0403474 -0.230375  -0.327847   
H  0.889257   0.517658   6.14916  -0.335744   0.304921  -0.601923   
H  1.49463   -0.588209   4.08205  -0.0366727 -0.0671668 -0.20065    
H -1.02228    0.0109426 -1.24066   0.0401048  0.0776723 -0.279668   
H -0.727147  -1.07837   -3.47788  -0.621098  -0.136356   0.00311236 
36
Energy=-232.03475707 Properties=species:S:1:pos:R:3:forces:R:3
C  5.31912   2.90039    2.80814   -0.22556   -0.0885256  -0.306182 
N  3.85892   2.95434    2.9032     0.791054   0.1748      1.94965  
C  3.29157   3.54401    4.10879   -0.327652   0.874611   -0.520847 
C  3.04286   2.24143    2.05784   -1.14042   -0.628923   -1.05969  
C  2.70001   2.71116    0.78488    0.0654745  0.15436     0.0503773
C  1.87899   1.98476   -0.0787068 -0.627925  -0.247716   -0.296715 
C  1.24691   0.810946   0.336341   1.4893    -1.34832     1.74036  
C  0.445062 -0.319702  -0.202662  -0.164461   1.56718    -1.76381  
C  0.736875 -1.32696   -1.02811    1.7049     0.364814   -0.192191 
C -0.169288 -2.12251   -1.81872    0.284369  -0.186123   -0.325995 
C -1.53998  -1.9642    -1.67958   -0.585882  -1.27821    -1.16042  
C -2.40915  -2.65276   -2.51667   -0.0930968 -0.603502   -0.825953 
C -1.89849  -3.42507   -3.57933   -0.128663   0.709498    1.18767  
N -2.71298  -4.13704   -4.499     -1.24867   -0.67973     0.110129 
O -2.77999  -3.75302   -5.62962    0.535326   0.861045   -1.18446  
O -3.34458  -5.09869   -4.12176    0.083121  -0.233638    0.862498 
C -0.536069 -3.55471   -3.72223    0.451969  -1.41035    -0.818061 
C  0.322901 -2.96872   -2.84936    0.211607   0.972772    1.20389  
C  1.53321   0.3901     1.67243   -0.718752   0.282309   -0.633947 
C  2.3847    1.06715    2.48027    0.985435   0.736568    0.207839 
H  5.6758    1.9105     2.46833   -0.228527   0.315957    0.129152 
H  5.90906   3.17659    3.71331   -0.977894  -0.256981   -0.395    
H  5.52881   3.63895    2.05268    0.84405    0.261034   -0.509761 
H  2.9299    4.55414    3.78886   -0.0444023 -0.345715    0.451424 
H  2.42994   3.04607    4.60005    0.593645  -0.16471    -0.525432 
H  4.07804   3.71694    4.837     -0.0235539 -0.176743    0.123772 
H  3.05036   3.69616    0.455334   0.055673  -0.557556    0.108017 
H  1.66576   2.44297   -1.04572    0.0224443 -0.397321    0.135365 
H -0.570104 -0.0979071 -0.0227342 -1.27139   -0.0696358   0.327062 
H  1.80047  -1.48551   -1.26023   -0.367428   0.00218285  0.0775784
H -1.97166  -1.38765   -0.917637  -0.270958   0.637234    0.806878 
H -3.49223  -2.64744   -2.40754    0.301391   0.272447    0.146581 
H -0.146561 -4.2969    -4.44055   -0.215233   0.683949    0.157787 
H  1.38028  -3.1489    -2.95285    0.0763165  0.12276     0.108557 
H  0.96128  -0.458272   2.03735    0.369917  -0.0296486   0.0958459
H  2.67773   0.707695   3.44203   -0.20552   -0.29017     0.538039 
36
Energy=-231.172837869 Properties=species:S:1:pos:R:3:forces:R:3
C -1.79898  -5.02511   -1.25219   -0.350613   0.456624  0.534253 
N -1.90595  -3.73198   -0.571639  -0.167237  -0.451809  0.183466 
C -3.20798  -3.22182   -0.159722  -0.384386  -1.50033   0.0988103
C -0.835837 -2.87039   -0.534905   1.42895    1.28502   0.287377 
C  0.191617 -3.0016     0.406234   0.271926  -0.417122 -0.239993 
C  1.28374  -2.13347    0.439592   0.020603   0.442781  0.468562 
C  1.33977  -1.00533   -0.381264  -2.95572    1.89566   1.14004  
C  1.94736   0.389084  -0.187308   2.02617   -1.69797   0.36683  
C  2.05695   1.36698    0.71425   -3.11354   -0.205909  0.619924 
C  2.83753   2.5995     0.847095   1.04923   -0.160599 -2.07191  
C  4.10787   2.35959    1.34899    0.658624   1.81544  -0.116462 
C  5.07498   3.35597    1.30193    0.349292   1.12278  -0.331384 
C  4.80089   4.57196    0.644118  -0.0968607 -1.42563   0.700907 
N  5.74532   5.62632    0.532521   1.29258    0.267932 -0.650931 
O  5.64565   6.58157    1.24514   -0.752929   0.739751  1.08628  
O  6.62176   5.54953   -0.299321   0.0658953 -0.741119 -0.420246 
C  3.54385   4.78886    0.128151  -0.403157   1.77584   0.236373 
C  2.55976   3.86255    0.257103  -0.648793  -1.72323   0.447284 
C  0.237554 -0.832098  -1.27532    1.10202    0.436694  0.428957 
C -0.785734 -1.71745   -1.34655   -0.217925  -1.33879  -0.164349 
H -0.927036 -5.61474   -0.913588  -0.301594   0.490689 -0.0285295
H -1.80332  -5.04336   -2.36721    0.0907116  0.559044  0.527213 
H -2.70715  -5.50052   -0.921484  -0.233056  -0.805147 -0.0878406
H -3.70653  -4.11597    0.293566  -0.031123   0.657103 -0.10481  
H -3.24982  -2.42019    0.606647   0.738559  -0.480838 -0.67142  
H -3.80898  -2.93873   -1.01844   -0.268363   0.352592 -0.21129  
H  0.132625 -3.78448    1.17122    0.102639   0.163735 -0.527418 
H  2.02623  -2.31721    1.21772   -0.0777928  0.263637 -0.26594  
H  2.68918   0.309854  -0.932666   1.2896     0.935169 -1.10041  
H  1.22931   1.47575    1.43079    0.0480412 -0.674738  0.230109 
H  4.36948   1.46648    1.83192    0.0569626 -1.0629    0.363066 
H  6.06072   3.27006    1.75573   -0.271947  -0.310273 -0.124927 
H  3.28329   5.80168   -0.225214   0.252957  -0.676197 -0.113726 
H  1.56976   4.09573   -0.0989116 -0.08022   -0.196516 -0.0847004
H  0.221018  0.0980044 -1.83624   -0.0952177 -0.21219  -0.120143 
H -1.5614   -1.64668   -2.0769    -0.394292   0.420807 -0.283019 
36
Energy=-234.175826515 Properties=species:S:1:pos:R:3:forces:R:3
C  2.5423     2.65961    4.87394    0.143462    0.138342   -0.0307891 
N  3.08125    2.85903    3.54969   -0.205322   -0.116191   -0.20933   
C  4.09996    3.85955    3.34815   -0.183803    0.0960235  -0.367824  
C  2.55582    2.16601    2.49492   -0.0363066  -0.00241254  0.0885929 
C  1.80785    0.983728   2.6896     0.238829    0.342588   -0.117525  
C  1.32302    0.282284   1.61703    0.0133511  -0.072141    0.110542  
C  1.53709    0.68954    0.297314  -0.041445   -0.0221363  -0.186274  
C  1.05091   -0.0198439 -0.857847   0.0964246  -0.193209   -0.0673757 
C  0.410232  -1.20907   -0.863201  -0.0218679   0.0382831   0.142609  
C -0.0509082 -1.93653   -2.02012   -0.107536   -0.187296    0.232408  
C  0.0785706 -1.48163   -3.33722    0.0681133   0.0900664   0.0363834 
C -0.378551  -2.22773   -4.39233   -0.0331352  -0.00468551 -0.269519  
C -1.00201   -3.45144   -4.16929    0.080013   -0.0637593   0.031037  
N -1.45656   -4.22849   -5.27783   -0.0971345   0.0182869   0.209814  
O -1.25302   -3.80355   -6.39555    0.0860861   0.136123   -0.267325  
O -2.03152   -5.27362   -5.04262   -0.045016   -0.140775    0.0722921 
C -1.15733   -3.93021   -2.86933    0.00142384 -0.121015   -0.127801  
C -0.676     -3.18407   -1.82195   -0.108736    0.0535888   0.105376  
C  2.26507    1.87005    0.113138  -0.053094    0.210294    0.0251465 
C  2.74235    2.60351    1.17422    0.0324243  -0.052878   -0.185162  
H  2.74247    3.54866    5.46593   -0.0412955   0.0744633   0.079926  
H  3.01022    1.80695    5.37242    0.00781602 -0.0885285   0.0507592 
H  1.45989    2.49919    4.83382    0.168901    0.065055   -0.00677085
H  4.706      3.60207    2.47352   -0.0764231  -0.0220642   0.168714  
H  3.68446    4.86888    3.17953    0.0139967  -0.213867    0.120959  
H  4.75937    3.88673    4.20239    0.118687    0.0344345   0.332305  
H  1.62797    0.601103   3.68014    0.0366219   0.0352014   0.029549  
H  0.780355  -0.619219   1.82734   -0.169644   -0.194932   -0.0580613 
H  1.28398    0.454783  -1.80423   -0.0468723   0.00856114  0.0480429 
H  0.204545  -1.6927     0.0886352  0.0193033   0.0499883  -0.173861  
H  0.544346  -0.532936  -3.53445    0.0614367   0.105088   -0.0152728 
H -0.267175  -1.88458   -5.41075   -0.00626208  0.0166035   0.0149291 
H -1.64002   -4.89077   -2.73095    0.0625373   0.151324    0.0759558 
H -0.808018  -3.5551    -0.815663   0.0661985   0.0235721   0.0179973 
H  2.43143    2.24244   -0.889021  -0.0153819  -0.0442408   0.00544972
H  3.24494    3.5384     0.962068  -0.0263516  -0.147757    0.0841048 
36
Energy=-233.841816904 Properties=species:S:1:pos:R:3:forces:R:3
C  3.67269    5.06323    1.02143    0.164369   -0.00988706  0.256949   
N  3.94652    3.77361    1.60951   -0.467453   -0.625006   -0.108502   
C  4.99244    3.64604    2.59413   -0.109857    0.170258    0.215278   
C  3.2752     2.66804    1.1669    -0.0705294   0.125578   -0.0760891  
C  2.05626    2.77956    0.461983   0.298766   -0.3704      0.232125   
C  1.3789     1.65796    0.0611126 -0.0657259   0.112821    0.0067245  
C  1.84711    0.367193   0.321944   0.00635675 -0.190563   -0.0462216  
C  1.16989   -0.837593  -0.0829361 -0.25402    -0.080161    0.0802189  
C -0.0147683 -0.918207  -0.727017   0.144622    0.193458   -0.0777825  
C -0.708932  -2.12213   -1.11333   -0.301918    0.123896   -0.0412037  
C -0.166456  -3.40845   -1.01551    0.0981282   0.153532    0.0892521  
C -0.890811  -4.51241   -1.38358   -0.214343   -0.371003    0.029763   
C -2.18156   -4.37087   -1.88342    0.052499    0.222367    0.143098   
N -2.93499   -5.52866   -2.24555   -0.12144    -0.183795   -0.262616   
O -2.92976   -6.47371   -1.48519    0.208574   -0.0799193   0.170176   
O -3.53589   -5.51027   -3.30233   -0.0855751   0.233124    0.0289928  
C -2.74929   -3.10347   -2.00437   -0.0743013  -0.313738   -0.145757   
C -2.02204   -2.00682   -1.61213    0.138849    0.152099   -0.109855   
C  3.06304    0.265068   1.00647    0.19637     0.0491677  -0.0509082  
C  3.77249    1.37604    1.39899   -0.184749   -0.268516   -0.0747516  
H  4.53591    5.36334    0.433456   0.20046     0.219209   -0.19833    
H  3.49827    5.8271     1.78336   -0.0329067  -0.0720169   0.0776001  
H  2.79917    5.01006    0.363319   0.497585    0.183595    0.284075   
H  4.70968    4.18796    3.5024    -0.0441727   0.0387072   0.0542562  
H  5.20283    2.6008     2.88228   -0.22547     0.771274   -0.220767   
H  5.8971     4.09759    2.21604    0.495342    0.112113   -0.135064   
H  1.62722    3.74448    0.25037   -0.147936   -0.150394    0.000577273
H  0.448115   1.80615   -0.451812  -0.20507    -0.0750298  -0.148955   
H  1.66256   -1.7526     0.225736   0.00751192  0.0374042  -0.0604111  
H -0.516732   0.0041782 -1.00885    0.0334044  -0.170439    0.0734564  
H  0.833892  -3.54275   -0.645199   0.124919    0.0012769   0.0194632  
H -0.478769  -5.50733   -1.29587    0.0354329   0.0145832   0.00842746 
H -3.75965   -3.02888   -2.38966    0.147007    0.111609    0.0372572  
H -2.46312   -1.02596   -1.71744    0.0195165   0.0132834   0.0832336  
H  3.48176   -0.712525   1.20561   -0.0448828   0.00391978 -0.015438   
H  4.73504    1.22524    1.87057   -0.219361   -0.0824075  -0.118272   
36
Energy=-233.307621094 Properties=species:S:1:pos:R:3:forces:R:3
C  6.48626  -1.37735   -1.89335    0.0982805   0.23689     0.197626  
N  5.8003   -1.55467   -0.635493   0.344257   -0.0322133   0.117237  
C  6.50716  -2.13362    0.48038    0.477603   -0.0537426  -0.264166  
C  4.46968  -1.25893   -0.531425  -0.200446    0.130806   -0.177388  
C  3.83086  -0.402884  -1.45569    0.282518   -0.486351    0.409648  
C  2.50524  -0.0876636 -1.31123   -0.361716    0.201241    0.291668  
C  1.72707  -0.585779  -0.262591   0.981697    0.335482    0.25256   
C  0.363655 -0.210499   0.0401636 -1.66445     0.841258   -0.219761  
C -0.174099  1.01765    0.205166   1.84831    -0.15868     0.553411  
C -1.51552   1.46486    0.545031  -1.41894    -1.02469    -0.760957  
C -2.04011   1.88145    1.77373    0.859296   -0.150905   -0.327705  
C -3.37357   2.16597    1.91457   -0.537251    0.302621   -0.0817496 
C -4.23952   2.02559    0.8346     0.413511   -0.0464049  -0.0757106 
N -5.62426   2.33833    0.989433  -0.4343      0.195227    0.0906173 
O -6.44139   1.58836    0.498362   0.114201   -0.102978   -0.18914   
O -5.91108   3.35015    1.5995     0.200677   -0.0979057   0.108122  
C -3.75283   1.60251   -0.401277  -0.515365    0.170236    0.157072  
C -2.41154   1.34134   -0.535819  -0.0244747  -0.0875442   0.124396  
C  2.3628   -1.44568    0.63957   -0.165129   -0.212071   -0.243933  
C  3.68605  -1.79485    0.502572   0.00136708  0.0599763  -0.0268063 
H  6.23885  -0.389044  -2.27148    0.311387    0.109389   -0.213467  
H  6.16825  -2.11439   -2.63503   -0.0125713  -0.111352   -0.0106492 
H  7.57177  -1.44464   -1.76648   -0.28394     0.00497749  0.0561041 
H  7.47399  -2.51193    0.132974  -0.142356    0.0841983   0.0588786 
H  6.70418  -1.42022    1.30018   -0.23336    -0.0568376  -0.301848  
H  5.95126  -2.97362    0.868508  -0.0051029  -0.332089    0.264707  
H  4.37923   0.035235  -2.27256   -0.0986508  -0.0465139  -0.0263008 
H  2.08107   0.584145  -2.03246   -0.311798    0.168853   -0.121572  
H -0.282441 -1.07879    0.102316  -0.272352    0.0317553   0.280391  
H  0.484298  1.88219    0.169386   0.389667   -0.098784   -0.0991938 
H -1.39366   1.98427    2.62661    0.178642   -0.0461052   0.113008  
H -3.77802   2.50093    2.85878    0.0527976  -0.0192055   0.0168301 
H -4.4526    1.51142   -1.22399    0.157033   -0.0529026   0.0427412 
H -2.04127   1.00401   -1.49333    0.062489    0.0334642   0.0468811 
H  1.79479  -1.88087    1.45114   -0.0328391   0.0711624  -0.00548674
H  4.09846  -2.51194    1.20066   -0.0586923   0.239741   -0.0360654 
36
Energy=-232.923705261 Properties=species:S:1:pos:R:3:forces:R:3
C  0.877286  -0.573388   5.7406    0.221829   -0.131376    0.0783146
N  1.92987   -0.820203   4.78397   0.0728086  -0.313684   -0.454314 
C  3.26733   -1.08798    5.25218  -0.0175358  -0.242631    0.141551 
C  1.67483   -0.712712   3.44522  -0.262866    0.0369193  -0.166911 
C  0.357366  -0.771669   2.93927   0.788167   -0.08224     0.0901513
C  0.125914  -0.701332   1.59058   0.0424094   0.00379994 -0.875194 
C  1.15969   -0.569747   0.659276  1.18442     1.12009     0.850831 
C  1.13033   -0.350898  -0.781392 -1.6428     -0.159435   -1.67467  
C  1.03499    0.771757  -1.52658  -0.224932    1.62931     1.44629  
C  0.764321   1.06799   -2.93013   0.583159   -2.45436    -0.589988 
C  0.209051   2.17695   -3.57848   0.279496   -0.10247     1.05752  
C  0.0237101  2.18384   -4.9366    0.0835669  -0.0470122  -0.498576 
C  0.36904    1.0718    -5.6982    0.0813461   0.00855711  0.326478 
N  0.184488   1.09552   -7.11407   0.021084    0.111136   -0.397955 
O -0.218542   0.0891143 -7.65815   0.058004   -0.198362    0.130827 
O  0.452449   2.12514   -7.70252  -0.0923746   0.0902511   0.188248 
C  0.91479   -0.054194  -5.08376  -0.0988252  -0.0198292  -0.450968 
C  1.11585   -0.0411187 -3.72552  -0.202876   -0.0688104  -0.583099 
C  2.4605    -0.495921   1.16909  -0.026156    0.122123    0.299177 
C  2.71624   -0.541356   2.51972  -0.0874163  -0.116442   -0.0224561
H  0.860641   0.489998   5.9639   -0.180364    0.322932    0.201335 
H  1.04177   -1.11449    6.6758    0.0936934  -0.0742867  -0.181816 
H -0.0949314 -0.862134   5.32782   0.339424    0.0116716   0.365088 
H  3.28202   -2.03715    5.79755  -0.010972   -0.087946    0.0311438
H  4.01362   -1.15875    4.44109  -0.606125    0.0161475   0.562194 
H  3.56699   -0.313541   5.9419    0.290217    0.377953    0.26391  
H -0.482963  -0.89783    3.60098  -0.0300751   0.0184023  -0.202889 
H -0.894108  -0.772841   1.26521  -0.255729    0.0802284  -0.292511 
H  0.999968  -1.31316   -1.26336  -0.0470312  -0.121276   -0.493254 
H  1.13902    1.73426   -1.03165  -0.0854146  -0.0563646   0.733395 
H -0.0786049  3.04301   -3.0101   -0.0500343   0.136974    0.184092 
H -0.392069   3.04427   -5.44069  -0.00440584  0.0124242   0.0666423
H  1.18039   -0.900305  -5.70696  -0.0245663   0.0428412   0.137898 
H  1.52983   -0.92034   -3.25297   0.0472616   0.136261   -0.0878312
H  3.29218   -0.363667   0.489761 -0.0576552   0.0157942  -0.0117552
H  3.74005   -0.417909   2.84864  -0.178739   -0.0172882  -0.170906 
36
Energy=-232.921558406 Properties=species:S:1:pos:R:3:forces:R:3
C  5.47829  -3.99759    0.543683   0.321285    0.0476221  -0.34118   
N  5.25358  -2.72917   -0.10791   -0.610319    0.304983    0.117429  
C  6.35218  -2.04967   -0.749025   0.0779529  -0.120989   -0.159     
C  4.02565  -2.13418   -0.0240249 -0.149766   -0.0681047   0.11805   
C  2.8683   -2.876      0.300607   0.321441    0.617738   -0.218632  
C  1.64079  -2.26849    0.341151  -0.884627    0.470227   -0.0862511 
C  1.4691   -0.908368   0.0692639  1.15331     2.48291    -0.52964   
C  0.328965  0.0172121  0.014397  -1.85015    -1.38502     0.822431  
C  0.122538  1.34914   -0.0755833  1.80446    -0.777358   -0.988366  
C -1.08949   2.14836   -0.142967  -1.391      -0.629508    1.08713   
C -1.74751   2.67637   -1.25951    0.77436    -0.351454    0.11552   
C -2.95633   3.3105    -1.13487   -0.372256    0.288676    0.0779875 
C -3.54584   3.45886    0.116679   0.229799   -0.168274    0.0217039 
N -4.81205   4.10867    0.234036  -0.223001    0.0117398  -0.128758  
O -5.17271   4.46923    1.3346     0.0547978  -0.00897607  0.170383  
O -5.46886   4.25643   -0.778368   0.0688597   0.0267695  -0.0599044 
C -2.91302   2.95438    1.25171   -0.334241    0.280651   -0.006846  
C -1.71293   2.30203    1.11165    0.0276608   0.136295   -0.0330375 
C  2.62217  -0.177024  -0.235747   1.15536    -0.412173    0.113739  
C  3.86788  -0.759509  -0.260299  -0.182086    0.150462   -0.0436944 
H  6.1325   -4.59438   -0.0862185  0.155715   -0.18612    -0.031068  
H  4.54284  -4.54645    0.678429   0.4618      0.137382   -0.0154626 
H  5.95599  -3.86215    1.5196     0.00813294  0.011228    0.0304191 
H  6.57355  -2.53025   -1.70747    0.00567083 -0.0382989  -0.0994361 
H  6.15292  -0.982149  -0.95032    0.15234    -0.798583    0.193368  
H  7.23438  -2.13468   -0.132762   0.387155    0.0906186   0.268234  
H  2.92726  -3.93341    0.496442  -0.222502    0.102188   -0.00538737
H  0.796013 -2.88821    0.572925  -0.396279   -0.0631033   0.105028  
H -0.521634 -0.636014   0.172551  -0.952421    0.413078   -0.136912  
H  0.983178  2.00063   -0.206223   0.21281    -0.0243933  -0.0375249 
H -1.30574   2.58654   -2.23553    0.127264   -0.101999   -0.149654  
H -3.47245   3.70667   -1.99743    0.0351973  -0.0148647  -0.0103972 
H -3.40313   3.0796     2.21032    0.132302   -0.0449505  -0.0784363 
H -1.22183   1.92179    1.99592    0.00710429 -0.100249   -0.0777279 
H  2.54467   0.88556   -0.424376   0.122598   -0.227414   -0.00914531
H  4.72408  -0.12324   -0.443903  -0.228729   -0.0507363   0.00504082
36
Energy=-232.962320721 Properties=species:S:1:pos:R:3:forces:R:3
C -4.20369   1.38682     1.97639   -0.0299484  -0.348399     0.0386147
N -3.11117   0.493577    2.28087    0.320136   -0.110157    -0.118399 
C -3.22785  -0.403316    3.40412   -0.186728   -0.180294    -0.0672703
C -1.94343   0.567432    1.57391    0.0571112   0.177031    -0.197283 
C -1.89025   1.17755     0.301076   0.30903    -0.324587     0.612353 
C -0.718425  1.20654    -0.408479   0.805252    0.00319579  -0.351702 
C  0.465616  0.645566    0.0780182  0.212267   -2.00983      1.03156  
C  1.78725   0.424642   -0.512767   0.639542    1.17684     -1.38953  
C  2.63858  -0.614747   -0.652955  -1.57122     0.47724      1.59045  
C  3.96601  -0.648333   -1.23142    0.543153    0.330654    -1.29458  
C  5.09806   0.042801   -0.785028  -0.792034   -0.0640741    0.181201 
C  6.27446   0.00360708 -1.48747    0.605896   -0.240676    -0.357816 
C  6.35883  -0.713858   -2.67661   -0.532612   -0.0108025    0.373095 
N  7.59413  -0.758786   -3.39167    0.71403    -0.104662    -0.345403 
O  7.64005  -0.251432   -4.49248   -0.243245   -0.040083     0.0113204
O  8.53582  -1.31427    -2.85982   -0.231517    0.14855      0.146024 
C  5.2475   -1.40537    -3.15618    0.585179    0.0700384   -0.141142 
C  4.08085  -1.37648    -2.43265   -0.167399    0.0615505    0.278147 
C  0.408792  0.0573146   1.34617   -0.554996   -0.0227204    0.398307 
C -0.749808  0.036006    2.08702    0.10218     0.11423     -0.0191063
H -4.01878   1.81693     0.995706  -0.371721    0.0559596    0.253874 
H -4.27508   2.20442     2.6981    -0.00392281 -0.0270995    0.167092 
H -5.15718   0.849046    1.95133    0.0918313  -4.57996e-05  0.060438 
H -4.02365  -1.13021     3.21204   -0.0577402  -0.0506125   -0.0424357
H -2.3036   -0.969907    3.61522   -0.672313    0.405738    -0.232748 
H -3.50713   0.157903    4.28294   -0.0448037   0.191701     0.503239 
H -2.77278   1.60661    -0.142738   0.192115   -0.0251288   -0.178527 
H -0.745324  1.66508    -1.37824    0.170764    0.0899256   -0.341903 
H  2.06396   1.38864    -0.924331   0.710987    0.036768    -0.54483  
H  2.36723  -1.57151    -0.21346   -0.281088   -0.0657662   -0.154017 
H  5.05401   0.61551     0.123776  -0.108563    0.09509      0.147062 
H  7.15343   0.52527    -1.13731   -0.0424344   0.0236757    0.0612396
H  5.3493   -1.96103    -4.08123   -0.168419    0.0618855    0.105603 
H  3.21953  -1.90595    -2.81409   -0.022055    0.00429723   0.0789934
H  1.30663  -0.36401     1.77866   -0.0553058   0.00970717  -0.0676669
H -0.708559 -0.381037    3.08502    0.078592    0.0908621   -0.194256 
36
Energy=-233.361445495 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79736    -0.443085  -1.81572  -0.058888   0.128976    -0.209356   
N  5.87315     0.580531  -1.38882   0.281243  -0.301054    -0.248793   
C  6.37692     1.91349   -1.16715   0.370319  -0.120365     0.618493   
C  4.57023     0.264347  -1.12179   0.131153  -0.115833    -0.0257307  
C  3.97782    -0.911422  -1.63343  -0.133338   0.582353     0.333597   
C  2.6592     -1.19054   -1.38678  -0.866795  -0.129138     0.0121643  
C  1.84353    -0.344552  -0.630265 -0.472187   2.15036      1.71353    
C  0.441939   -0.355032  -0.18957   0.0379756 -2.33108     -1.41645    
C -0.306857    0.229256   0.770985  0.895108   0.148644    -0.258643   
C -1.68956    -0.0461827  1.07529  -0.0677839  0.235247     0.067013   
C -2.4682     -0.994792   0.402737  0.164457   0.00141208  -0.0457946  
C -3.77873    -1.20612    0.744422 -0.397073  -0.00817924  -0.0662502  
C -4.36832    -0.461371   1.76111   0.191536  -0.00309866   0.0345068  
N -5.72929    -0.704194   2.11898  -0.152614   0.0844017    0.163211   
O -6.52139    -0.942703   1.23185   0.0222208 -0.168797    -0.254607   
O -6.02441    -0.651705   3.29726   0.122042   0.138075     0.0837477  
C -3.62508     0.499432   2.445    -0.227509  -0.255716     0.166274   
C -2.30715     0.686988   2.10843   0.149552   0.120186    -0.11002    
C  2.44165     0.809891  -0.113551  1.21463    0.292464     0.0698318  
C  3.76879     1.10012   -0.328309 -0.0978251  0.228927     0.0205277  
H  6.21597    -1.29663   -2.15392   0.473737   0.000592325 -0.0444115  
H  7.44417    -0.774418  -0.999449  0.0704402  0.0936548    0.0868714  
H  7.42075    -0.0907133 -2.64408  -0.0689792  0.0114006    0.10337    
H  6.19362     2.20079   -0.126752  0.227973   0.112028     0.0268332  
H  7.46277     1.99969   -1.34971  -0.568554  -0.32149     -0.029654   
H  5.85557     2.62017   -1.79489  -0.157742   0.287217    -0.326749   
H  4.54383    -1.59361   -2.24513  -0.261914  -0.0622848   -0.000179543
H  2.26012    -2.08766   -1.8196   -0.280102  -0.292881    -0.0397033  
H -0.00190272 -1.13326   -0.799985 -0.860828  -0.180179     0.117239   
H  0.153093    0.989301   1.39786  -0.136545  -0.107329     0.0272308  
H -2.03931    -1.57316   -0.395641  0.0783973 -0.077181    -0.0634407  
H -4.37754    -1.94763    0.235597  0.0167642  0.00793891  -0.0307257  
H -4.11221     1.05639    3.23704   0.156913  -0.009884    -0.0960371  
H -1.73844     1.44005    2.63491   0.0470137 -0.0227105   -0.0119141  
H  1.85909     1.48112    0.503491  0.180937  -0.0553287   -0.158581   
H  4.18212     1.97822    0.15099  -0.0237342 -0.0613465   -0.207405   
36
Energy=-233.41093192 Properties=species:S:1:pos:R:3:forces:R:3
C -3.89346  -2.46803  -0.455811   -0.00804049 -0.205769   -0.0244696 
N -2.64447  -3.02872   0.00200224  0.231248    0.0841287  -0.524844  
C -2.60305  -4.38998   0.476576   -0.494704   -0.106329   -0.215842  
C -1.52527  -2.24555   0.0558455  -0.0497572   0.174567   -0.0756285 
C -1.42852  -1.04703  -0.68534     0.269241   -0.409374    0.316104  
C -0.282865 -0.296309 -0.648318    0.0365435   0.0952604   0.0124532 
C  0.831186 -0.6671    0.109793   -0.218205    0.0466203   0.410246  
C  2.04144   0.107059  0.224542    0.845571    0.821451   -0.47524   
C  2.21186   1.39772  -0.135869   -1.23844     0.262163   -1.33725   
C  3.37264   2.27052  -0.254996    1.22702    -0.926513    1.55558   
C  3.88407   2.98932  -1.34138    -0.89324    -0.449983    0.146094  
C  5.05991   3.68632  -1.23896     0.395592    0.413029    0.226005  
C  5.78152   3.67533  -0.0493909  -0.465554   -0.180244    0.0276558 
N  6.99539   4.42044   0.0535767   0.618666    0.125384   -0.00424771
O  6.95964   5.60679  -0.196652   -0.191943    0.00478161 -0.15348   
O  8.00437   3.82466   0.377941   -0.225527   -0.0853912   0.140655  
C  5.30683   2.96112   1.04962     0.474401    0.305614   -0.0529359 
C  4.11687   2.28454   0.941778    0.334842   -0.00382014 -0.0686536 
C  0.721862 -1.84698   0.853711   -0.0306197  -0.00870768  0.0353503 
C -0.425574 -2.6053    0.850639    0.103775   -0.0600185  -0.0626326 
H -4.50168  -2.2303    0.412802   -0.32828     0.153708    0.165262  
H -4.4508   -3.17239  -1.07846     0.143285   -0.0100616  -0.024763  
H -3.71845  -1.54953  -1.02563    -0.287519   -0.464394    0.203058  
H -3.59283  -4.8419    0.355417    0.142384    0.108077   -0.0418959 
H -1.87846  -5.02689  -0.0611467  -0.12118     0.426476    0.0802433 
H -2.36916  -4.40031   1.53036     0.0982521  -0.193887    0.457863  
H -2.24154  -0.717034 -1.30987     0.186964    0.0993072  -0.0468742 
H -0.261288  0.592686 -1.24885     0.151568    0.259348   -0.0990523 
H  2.90245  -0.464078  0.552726    0.0763794   0.0874709   0.094134  
H  1.34912   1.95637  -0.490544   -0.394913   -0.31957    -0.118557  
H  3.35188   3.00193  -2.27544    -0.139142   -0.071438   -0.156131  
H  5.44936   4.25307  -2.0723     -0.0640738  -0.0400034  -0.0371773 
H  5.88901   2.98001   1.9637     -0.13226    -0.0901115  -0.0612737 
H  3.75857   1.72429   1.79351    -0.0540772   0.0556807  -0.0571312 
H  1.54675  -2.16028   1.47987     0.00441842  0.0422878  -0.0239478 
H -0.464011 -3.47346   1.49597    -0.00268006  0.0602622  -0.208678  
36
Energy=-233.07275146 Properties=species:S:1:pos:R:3:forces:R:3
C  2.97487    1.70229     5.36344    0.278306  -0.0828315   0.0474445
N  3.56295    1.30396     4.10664   -0.296322   0.126658   -0.214802 
C  4.98386    1.46244     3.91871   -0.134349   0.172208   -0.368355 
C  2.75935    0.88341     3.08378   -0.178707   0.0433388  -0.0393352
C  1.44602    0.420893    3.32124    0.627754   0.0817254  -0.320414 
C  0.670353  -0.0332191   2.28702   -0.472914  -0.427779   -0.78201  
C  1.12625   -0.0632052   0.966191   1.85962    0.94017    -1.76114  
C  0.561282  -0.462087   -0.329957  -2.29781   -0.672439    0.49537  
C  0.772476  -0.188025   -1.63573    1.7614     0.021727    1.41016  
C  0.122804  -0.658215   -2.8474    -1.82979   -0.228426    0.0634567
C  0.48081   -1.71311    -3.69445    0.397812   0.41648     0.661646 
C -0.326671  -2.09047    -4.73583   -0.232404   0.0454883  -0.533226 
C -1.51666   -1.41316    -4.98298    0.156274   0.0476366   0.302253 
N -2.35749   -1.82826    -6.06      -0.310618   0.0178574  -0.181564 
O -1.83494   -2.32009    -7.03793    0.192146  -0.122357    0.0188502
O -3.55581   -1.65965    -5.94246    0.0610385  0.115888    0.100143 
C -1.89906   -0.350687   -4.16556   -0.260052  -0.24284    -0.349035 
C -1.09266    0.00419393 -3.11239    0.13648    0.0391539  -0.0952056
C  2.42222    0.411453    0.736732   0.621536   0.544896    0.749737 
C  3.21141    0.893347    1.75488    0.139402  -0.0349386  -0.0783593
H  3.2357     0.95725     6.11031    0.0107114 -0.0793669   0.42659  
H  1.88503    1.74933     5.2965     0.369901   0.200048   -0.0274898
H  3.35445    2.67622     5.68956    0.0111754 -0.0566477  -0.10875  
H  5.33717    0.766343    3.15113   -0.0986658  0.0568919   0.171341 
H  5.26446    2.48146     3.59824   -0.110194  -0.152293    0.150827 
H  5.5025     1.22451     4.83505    0.0983983  0.0204779   0.377926 
H  1.04231    0.39381     4.31935   -0.0499759 -0.111419   -0.0806009
H -0.310848  -0.391531    2.53254   -0.38759   -0.108521   -0.097633 
H -0.302184  -1.05544    -0.0514079 -0.511676  -0.466859   -0.748352 
H  1.62471    0.430961   -1.90545    0.147689   0.150922    0.140969 
H  1.40207   -2.24309    -3.53241    0.148702  -0.0923165   0.144344 
H -0.0586847 -2.91347    -5.3825     0.0332605  0.00315773  0.0228095
H -2.8359     0.150253   -4.38055    0.13382    0.0021468   0.0927271
H -1.38882    0.83495    -2.48801    0.0416893 -0.0714084   0.0701326
H  2.80933    0.436379   -0.273312   0.018436  -0.024704    0.213176 
H  4.18067    1.30129     1.49847   -0.0744821 -0.0717265   0.126368 
36
Energy=-233.084496232 Properties=species:S:1:pos:R:3:forces:R:3
C -4.6125    0.248561  -0.680145   0.00929116  0.0778787    0.0475254 
N -3.50329   1.16777   -0.773398  -0.492838    0.048937     0.620906  
C -3.77253   2.56159   -1.02747   -0.247245   -0.139897    -0.589652  
C -2.22077   0.70151   -0.692064   0.132562   -0.22614      0.0559042 
C -1.92948  -0.557585  -0.121983  -0.0597787   0.660609    -0.428028  
C -0.633712 -0.989826  -0.0141411  0.811295   -0.0300134    0.0509502 
C  0.449998 -0.224455  -0.453583  -0.668616    1.71526      0.552906  
C  1.87746  -0.447426  -0.27576    1.55182    -1.31877      0.579818  
C  2.75863  -0.0929722  0.68479   -2.35297    -0.332558    -0.00314452
C  4.12618  -0.517713   0.911552   1.42266     0.181481    -1.14938   
C  4.56971  -1.74162    1.42515   -0.7857      0.387316    -0.1793    
C  5.905    -2.04766    1.47245    0.665823    0.055297     0.222667  
C  6.85178  -1.13145    1.02513   -0.489782    0.0785017   -0.0749547 
N  8.23852  -1.47013    1.06403    0.60248    -0.0283204   -0.109064  
O  8.69197  -1.91305    2.0982    -0.223687   -0.127673     0.0710122 
O  8.8951   -1.28898    0.0569105 -0.204802    0.154002     0.0369254 
C  6.44587   0.101616   0.517167   0.506961   -0.295449    -0.0254099 
C  5.10446   0.388178   0.454729  -0.173263    0.000275443  0.271885  
C  0.152377  1.0144    -1.03163   -0.204729   -0.116365    -0.107612  
C -1.14129   1.45993   -1.1716    -0.19346     0.0316961   -0.071153  
H -4.78283  -0.182003  -1.66327   -0.224443   -0.299989    -0.23637   
H -5.53133   0.749167  -0.364551   0.221841    0.0470255    0.0449597 
H -4.38649  -0.558969   0.0239747 -0.311945    0.287572    -0.141065  
H -3.53885   2.78779   -2.07284   -0.12403     0.197412    -0.150747  
H -4.82819   2.83695   -0.85547    0.492111   -0.394915     0.0549621 
H -3.14006   3.18361   -0.412371   0.16083     0.216427     0.325475  
H -2.71642  -1.1863     0.259301   0.168922   -0.0670445   -0.0210387 
H -0.473906 -1.94551    0.446892   0.249162   -0.263805     0.123917  
H  2.2188   -1.06487   -1.09886    0.570294   -0.275915     0.0247278 
H  2.41627   0.549406   1.49246   -0.259973    0.050706    -0.0147774 
H  3.85832  -2.4606     1.78963   -0.199144   -0.0881312   -0.0257024 
H  6.24858  -2.99753    1.85587   -0.0587707  -0.00121198   0.0281683 
H  7.20836   0.789077   0.169571  -0.178833   -0.0076788    0.010784  
H  4.79578   1.34943    0.0694512 -0.0677146  -0.0581464   -0.0381818 
H  0.955398  1.63038   -1.41425    0.017782   -0.0312944    0.0814763 
H -1.30361   2.4003    -1.68247   -0.0621197  -0.0870816    0.160612  
36
Energy=-234.207610482 Properties=species:S:1:pos:R:3:forces:R:3
C  2.20249   -3.35838   4.43992   -0.0601184  -0.0126258   -0.0770897  
N  1.46771   -3.65237   3.23248    0.105787    0.271072    -0.0679588  
C  0.93085   -4.96981   3.0412    -0.233157   -0.130479     0.00109773 
C  1.35093   -2.70365   2.25556   -0.0168513  -0.139502    -0.00786192 
C  1.94726   -1.43867   2.38922   -0.155471   -0.0571044   -0.00116589 
C  1.8069    -0.486216  1.41575    0.036569    0.163158    -0.13548    
C  1.09836   -0.720583  0.230245   0.0299621   0.0627694    0.125069   
C  0.939207   0.256736 -0.813886   0.0203188   0.0811252    0.167975   
C  1.38205    1.5325   -0.795798  -0.0153286  -0.0642754   -0.1139     
C  1.19939    2.51361  -1.83888   -0.168962   -0.149942    -0.0550583  
C  0.518331   2.24842  -3.0447     0.135345    0.0805301    0.229287   
C  0.344787   3.23068  -3.9875    -0.0572835  -0.137597    -0.161738   
C  0.863526   4.50135  -3.76705    0.0778908   0.245243    -0.0470099  
N  0.708627   5.51863  -4.76024   -0.0377236   0.135544     0.0302442  
O  0.0884175  5.24107  -5.7704     0.00176878 -0.0561432   -0.0124686  
O  1.19775    6.61531  -4.54489   -0.0205028  -0.175029     0.0350921  
C  1.54195    4.79297  -2.58765    0.0490853   0.0441594    0.188616   
C  1.69669    3.8099   -1.63576    0.0350819   0.0617929   -0.0917292  
C  0.514073  -1.98606   0.0992806  0.0397869   0.00967489  -0.183512   
C  0.631724  -2.94773   1.06982    0.0505311  -0.0737554    0.138957   
H  2.15089   -4.21323   5.10532    0.0124412  -0.0479653    0.0760898  
H  1.77345   -2.49565   4.95622   -0.0182991  -0.00314288   0.0122446  
H  3.25495   -3.14799   4.22966    0.0340253  -0.0171087   -0.0170943  
H -0.159986  -4.93785   2.91686    0.0937207  -0.0014928    0.00899581 
H  1.36202   -5.46282   2.16456    0.0333787   0.0226225   -0.00679472 
H  1.14643   -5.57864   3.91428    0.0176298  -0.0462662    0.0196974  
H  2.50856   -1.18537   3.26861    0.074633   -0.00324835   0.102441   
H  2.27149    0.471565  1.57459    0.0689031   0.0975611    0.00448463 
H  0.380873  -0.100221 -1.66425   -0.0437805  -0.0202526   -0.140125   
H  1.925      1.88748   0.0705386 -0.00910068  0.00801436  -0.0464407  
H  0.128211   1.26476  -3.23614   -0.0471413  -0.0727841   -2.79501e-05
H -0.183319   3.03683  -4.91117    0.0364257  -0.000836588  0.0451524  
H  1.91991    5.79582  -2.43638    0.00276868 -0.104302    -0.00816114 
H  2.21881    4.02383  -0.714234  -0.0100522   0.0613406   -0.0279077  
H -0.0292684 -2.21375  -0.807808  -0.0473236  -0.0291351    0.0336295  
H  0.160905  -3.90372   0.912001  -0.0149569  -0.00161915  -0.0175485  
36
Energy=-233.763320752 Properties=species:S:1:pos:R:3:forces:R:3
C  2.12729   2.14124   -5.20068   0.0287978   0.267491   -0.0334255
N  2.25802   2.79596   -3.92061  -0.328344   -0.240813    0.412307 
C  2.68166   4.16694   -3.88248   0.0422189   0.200927   -0.019598 
C  2.04513   2.09456   -2.76701   0.0618899   0.0934178   0.0465544
C  1.71982   0.728092  -2.79111  -0.0313055   0.191856    0.151055 
C  1.48638   0.0379831 -1.6319   -0.11561    -0.11303     0.304436 
C  1.58721   0.633821  -0.368099 -0.0761434   0.0364495  -0.439123 
C  1.33002  -0.057561   0.867716 -0.382901   -0.41518     0.200994 
C  0.646007 -1.21178    1.02238  -0.0568427   0.984086   -0.346593 
C  0.327815 -1.85688    2.27668   0.166467   -0.355459    0.642178 
C -0.169011 -1.21596    3.43018   0.362835   -0.0245134  -0.633386 
C -0.41741  -1.92454    4.57911  -0.153273   -0.134982    0.245165 
C -0.157786 -3.28952    4.62049   0.0761971  -0.0432401  -0.101551 
N -0.389956 -4.02348    5.82577  -0.0446274  -0.351313    0.380324 
O -1.3805   -3.75206    6.47944   0.139483    0.19452    -0.121126 
O  0.410447 -4.89031    6.13605  -0.146133    0.199374   -0.304481 
C  0.334457 -3.94969    3.49881   0.0425899  -0.122336    0.0926301
C  0.563673 -3.23856    2.34199  -0.186791    0.029126    0.0558317
C  1.92042   1.99347   -0.350604  0.19781    -0.155116    0.19611  
C  2.14373   2.70457   -1.50172  -0.0631783  -0.249987   -0.0712486
H  3.09609   1.7545    -5.49742   0.298683   -0.208915   -0.283665 
H  1.78806   2.84181   -5.9682    0.00279907  0.0622078   0.171319 
H  1.42149   1.30692   -5.157     0.0550918   0.39615    -0.0758435
H  2.70474   4.53996   -2.84966   0.0750172  -0.0587607  -0.693148 
H  3.67588   4.30292   -4.31892   0.0339148  -0.105322   -0.0263565
H  1.97888   4.77941   -4.43962  -0.143042    0.209149   -0.195809 
H  1.62676   0.201203  -3.72185   0.0740914  -0.155207    0.0207697
H  1.22601  -1.00364   -1.70713   0.0172608  -0.159347    0.0354091
H  1.73666   0.439576   1.73361  -0.0490402   0.0126738   0.280786 
H  0.224938 -1.69348    0.149451  0.180152   -0.122932   -0.0399654
H -0.35667  -0.157161   3.41766  -0.00148675  0.14889    -0.110426 
H -0.805909 -1.44124    5.46518   0.00859897  0.00268443 -0.0570585
H  0.510895 -5.01603    3.55546   0.0537267   0.0914337  -0.0204843
H  0.942959 -3.73948    1.4629   -0.0272584  -0.0351864   0.0435996
H  2.02357   2.48867    0.605431 -0.0386378   0.0492661  -0.016151 
H  2.39817   3.74853   -1.42492  -0.0730102  -0.118062    0.309968 
36
Energy=-233.590007135 Properties=species:S:1:pos:R:3:forces:R:3
C  5.41742  -2.51616    -2.85236    0.0165766   0.103978     0.0167828 
N  5.11922  -1.10897    -2.7293    -0.14864    -0.246865    -0.120307  
C  5.9564   -0.163167   -3.41138    0.234765    0.122624     0.0318541 
C  4.09704  -0.695248   -1.9218    -0.00794319  0.168023     0.0260306 
C  3.32839  -1.61287    -1.18641    0.146852    0.144872    -0.239052  
C  2.29194  -1.19202    -0.39699   -0.38774     0.254439     0.180245  
C  1.95886   0.160732   -0.250352   0.232082   -0.415805    -0.650962  
C  0.856315  0.638371    0.542568  -1.1624     -0.206627     0.680477  
C -0.287474 -0.0203097   0.828737   1.26074    -0.82631     -0.302121  
C -1.42229   0.333035    1.66125   -0.437081    1.49082      0.685905  
C -1.58339   0.00579699  3.02329    0.373055   -0.0758747   -0.861612  
C -2.61775   0.530469    3.7572    -0.349511    0.134529     0.19272   
C -3.53575   1.38008     3.1508     0.135513   -0.0696229   -0.253026  
N -4.62952   1.90516     3.90792   -0.608697    0.348191     0.324002  
O -4.38939   2.3969      4.99542    0.129638   -0.276051    -0.171592  
O -5.74781   1.84236     3.42436    0.499776    0.0035421   -0.0721457 
C -3.40424   1.72008     1.8079    -0.339689   -0.0411303    0.110491  
C -2.35366   1.20704     1.0802     0.0539237  -0.162128     0.120628  
C  2.73429   1.07068    -0.978824  -0.0898284   0.0589637    0.352826  
C  3.76699   0.666862   -1.78571    0.0989113  -0.233373     0.0151861 
H  6.25022  -2.64533    -3.53498    0.0836981  -0.00319997  -0.0484949 
H  4.55892  -3.06252    -3.25165   -0.0253174  -0.0150806   -0.0174166 
H  5.68995  -2.9557     -1.88869    0.0416753   0.00372303   0.0196846 
H  6.78751   0.1576     -2.7689     0.058251    0.000941904 -0.0508964 
H  6.37508  -0.567876   -4.33786   -0.163661   -0.103594     0.182885  
H  5.37085   0.717362   -3.65882    0.0941661   0.00981302  -0.260825  
H  3.52502  -2.66664    -1.24507    0.0622412  -0.113502    -0.00393745
H  1.72538  -1.93753     0.133711  -0.111983   -0.0600616    0.149479  
H  1.00733   1.63376     0.928151  -0.177644    0.240122     0.132114  
H -0.438455 -1.01154     0.421282   0.294079   -0.252882    -0.22132   
H -0.891142 -0.664944    3.50008    0.180721   -0.0624343   -0.00368657
H -2.74311   0.290292    4.80422    0.0504911  -0.0107017   -0.047343  
H -4.1244    2.39732     1.36727    0.0523167  -0.0822112   -0.017535  
H -2.23817   1.46536     0.0373599  0.0109567   0.0636973    0.0553078 
H  2.52026   2.12649    -0.882232  -0.010811    0.012463    -0.0671035 
H  4.3291    1.41384    -2.32101   -0.0894784   0.096704     0.132756  
36
Energy=-233.749946322 Properties=species:S:1:pos:R:3:forces:R:3
C  1.37849    0.0426004 -5.89312   0.0050459    0.167328   -0.0686798
N  1.19509    0.981119  -4.81149   0.15175     -0.402308   -0.0222627
C  1.00453    2.3666    -5.1351    0.118762     0.296387    0.0457245
C  1.27126    0.563492  -3.51232   0.0222251    0.0980963  -0.115585 
C  1.54634   -0.775786  -3.18933  -0.0922557    0.265127    0.268579 
C  1.599     -1.19052   -1.88559   0.136803    -0.20809     0.854456 
C  1.41673   -0.31312   -0.80887  -0.853928     1.50956     0.365941 
C  1.39877   -0.561943   0.619515  0.765036    -1.24012    -0.207724 
C  0.922901   0.12704    1.67917   0.533456     0.0964516  -0.863926 
C  1.05637   -0.25089    3.06725  -0.0236003   -0.290951    0.234533 
C  2.14745   -0.961263   3.60864  -0.339425     0.128309   -0.348763 
C  2.18531   -1.28753    4.94128   0.12795     -0.0964123   0.103721 
C  1.12703   -0.934936   5.77074  -0.132432     0.00747478  0.12777  
N  1.15164   -1.29878    7.15359  -0.0577822    0.0475523   0.207304 
O  2.20629   -1.68311    7.62491   0.00227236  -0.0369788  -0.0913436
O  0.118631  -1.19958    7.79498   0.123664     0.0311864  -0.194216 
C  0.0356241 -0.235197   5.26528  -0.115232     0.0968259  -0.0110031
C  0.010754   0.107412   3.93169   0.0843939    0.0640118   0.121149 
C  1.15181    1.02176   -1.13734  -0.0287739    0.294109   -0.497534 
C  1.08101    1.45279   -2.43726   0.0146984    0.0646894  -0.166285 
H  1.24188   -0.962911  -5.51039  -0.127497     0.029018   -0.365984 
H  2.38787    0.118112  -6.30594   0.0807115    0.0191485  -0.0850979
H  0.66046    0.20426   -6.70209  -0.00393958   0.145654    0.147835 
H  1.61132    3.00622   -4.48004   0.00396746  -0.108613   -0.238335 
H  1.26753    2.59087   -6.17337   0.0340137   -0.271046    0.190454 
H -0.0375799  2.63187   -4.98324  -0.326199     0.21974    -0.0298371
H  1.70024   -1.50701   -3.96016   0.123675    -0.168337    0.166338 
H  1.79857   -2.23055   -1.69341   0.0299118   -0.213434    0.126812 
H  1.90437   -1.50062    0.779287 -0.0172295   -0.449081    0.663397 
H  0.433842   1.07769    1.51051  -0.27093     -0.119833    0.0560248
H  2.96414   -1.25646    2.97436   0.0791157    0.0336792  -0.147496 
H  3.02242   -1.82529    5.36519  -0.0371932    0.0270072  -0.0330934
H -0.765652   0.0407022  5.93854   0.0358732   -0.0540137  -0.0841364
H -0.829324   0.653351   3.52697  -0.00289683  -7.8006e-05  0.0610268
H  1.01978    1.73554   -0.335492 -8.30876e-05  0.00372632 -0.195525 
H  0.875057   2.49284   -2.62796  -0.0439267    0.0142208   0.0257602
36
Energy=-233.760278602 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81529  -1.1802    -0.02909    0.0207361 -0.0467823   0.0910546 
N  5.77194  -1.49505    0.917811   0.301854   0.43827    -0.0493061 
C  6.12757  -2.17128    2.13308   -0.0614798 -0.249526    0.118522  
C  4.46871  -1.20538    0.624991  -0.0869749 -0.0407463   0.0680936 
C  4.10658  -0.621527  -0.600419   0.147288  -0.150154    0.314483  
C  2.80138  -0.314151  -0.876985  -0.680105   0.250886    0.0965009 
C  1.75816  -0.587652   0.0170388  1.15934    0.352313    0.484275  
C  0.376056 -0.224579  -0.175878  -0.850324   0.443407   -0.630552  
C -0.160683  1.00447   -0.335125   0.656198  -0.560846   -0.202523  
C -1.54645   1.31206   -0.598802  -0.477351  -0.219774    0.183614  
C -2.49483   0.33983   -0.977651   0.353008   0.26223     0.166962  
C -3.81292   0.674755  -1.16275   -0.231726   0.013626   -0.265828  
C -4.22218   1.99285   -0.997202   0.138967   0.131928    0.0748859 
N -5.58934   2.35108   -1.21592   -0.60554    0.127596    0.0413649 
O -6.14521   1.9027    -2.20187    0.207382  -0.121125    0.144573  
O -6.1341    3.07968   -0.403076   0.396444  -0.0729913  -0.18893   
C -3.30923   2.975     -0.625442  -0.146935   0.0372465   0.165218  
C -1.99146   2.63096   -0.421538   0.0977156 -0.0992469  -0.124243  
C  2.12461  -1.17762    1.23262   -0.285994  -0.189266   -0.235556  
C  3.42811  -1.4795     1.53318    0.32831   -0.0720285  -0.122061  
H  6.80805  -1.92437   -0.817992   0.170059  -0.187708   -0.415568  
H  7.79835  -1.19663    0.4487    -0.222064   0.0147863   0.0449623 
H  6.66677  -0.195875  -0.482066   0.0692452 -0.0529304   0.196038  
H  5.79764  -3.2186     2.10736    0.079327  -0.00967519  0.0212019 
H  7.20578  -2.15545    2.31926   -0.221403   0.0914119  -0.226364  
H  5.63079  -1.68855    2.96952    0.0572857  0.0829516   0.281427  
H  4.85001  -0.384668  -1.33781    0.028226  -0.0522428  -0.121307  
H  2.57997   0.145724  -1.82457   -0.154388   0.0801352  -0.143904  
H -0.262183 -1.09257   -0.214841  -0.387286  -0.100885    0.16063   
H  0.484926  1.87104   -0.275201   0.111658  -0.036462    0.0445531 
H -2.18822  -0.679998  -1.12722    0.0578936 -0.0901438   0.014151  
H -4.54742  -0.0669597 -1.44562    0.058041   0.0140878  -0.0125977 
H -3.66023   3.98948   -0.487333   0.0735892 -0.0645497  -0.0171787 
H -1.27283   3.38327   -0.129719  -0.0583094  0.0290867  -0.00643013
H  1.34781  -1.41944    1.94535    0.0249453  0.0591416   0.0454679 
H  3.64874  -1.93409    2.48458   -0.0676334 -0.0120194   0.0043706 
36
Energy=-233.708857233 Properties=species:S:1:pos:R:3:forces:R:3
C  2.87013   -5.09301   1.85772  -0.143889  -0.132739    0.252075  
N  1.78746   -4.25396   2.31387   0.106941   0.642184   -0.369682  
C  0.98477   -4.68396   3.42352   0.22059   -0.325057    0.297741  
C  1.4981    -3.09285   1.65343  -0.0674153  0.0622879   0.0310997 
C  2.22222   -2.69815   0.516102 -0.196161   0.180036    0.249449  
C  1.9405    -1.52256  -0.126643 -0.0941055  0.47734    -0.0856799 
C  0.908176  -0.669176  0.283748  0.525939  -0.492283    0.348186  
C  0.607959   0.597395 -0.332365  0.231368   0.732021   -0.402133  
C  1.48282    1.49307  -0.838711 -0.338526  -0.730902    0.951714  
C  1.15836    2.78413  -1.4037   -0.350636   0.5035     -0.520378  
C  0.303119   3.74712  -0.829772  0.240738  -0.651415   -0.106455  
C  0.0481728  4.93455  -1.46916  -0.14941    0.178713   -0.0477661 
C  0.620406   5.1895   -2.71007   0.065243  -0.0169924  -0.122327  
N  0.334022   6.41382  -3.39145   0.0590376  0.259499   -0.14818   
O -0.513583   7.1471   -2.91606   0.0370087 -0.0873721   0.0193928 
O  0.956326   6.66774  -4.40958  -0.104143  -0.156493    0.201727  
C  1.46719    4.25784  -3.30274   0.165932   0.0270025  -0.0545971 
C  1.73595    3.0761   -2.64873   0.0474741  0.17302     0.0826358 
C  0.184629  -1.07259   1.41234  -0.24136    0.0765864  -0.322726  
C  0.461585  -2.23933   2.07762   0.173917  -0.0507562  -0.196268  
H  2.5384    -6.12552   1.84992  -0.0517612 -0.298873    0.00251286
H  3.73375   -5.01538   2.52338   0.0610067  0.0261475   0.0622406 
H  3.18751   -4.82505   0.845973 -0.150384  -0.309768    0.428392  
H  1.60978   -5.01466   4.264     0.0245976  0.100215   -0.15383   
H  0.320899  -3.89073   3.78063   0.38739   -0.413733   -0.0173471 
H  0.372878  -5.52645   3.11494  -0.265723  -0.30491     0.0124129 
H  3.02667   -3.3012    0.139617  0.0572289  0.175033   -0.163386  
H  2.53532   -1.25998  -0.984359  0.0219217  0.107655   -0.177617  
H -0.44945    0.802352 -0.378752 -0.203583   0.316486    0.0366602 
H  2.54322    1.28758  -0.770268  0.0378596 -0.172236   -0.192263  
H -0.160891   3.55482   0.121093  0.0133758 -0.113757    0.151279  
H -0.600382   5.68118  -1.03149   0.033607  -0.0472781  -0.0093963 
H  1.91171    4.4912   -4.26158  -0.0714189 -0.0589617   0.0543314 
H  2.39411    2.34534  -3.0964   -0.0139595  0.0443353  -0.0281269 
H -0.631202  -0.449905  1.75374   0.0293617  0.00923111  0.0598266 
H -0.130682  -2.49762   2.93959  -0.0980618  0.272236   -0.123517  
36
Energy=-233.393730969 Properties=species:S:1:pos:R:3:forces:R:3
C  5.36785    -0.384362  4.12002   0.0630099  -0.154087   -0.0388844
N  5.04495    -1.00815   2.85872  -0.225771    0.532681   -0.0370312
C  5.89796    -2.05255   2.3666    0.186999   -0.0708707  -0.157446 
C  3.9888     -0.553665  2.11977   0.0252839  -0.00544173 -0.129571 
C  3.20437     0.528211  2.55321   0.024261   -0.259274   -0.295258 
C  2.13454     0.963159  1.81782  -0.606239    0.306539   -0.674091 
C  1.78031     0.386701  0.591203  0.222392   -1.67963    -0.194812 
C  0.659715    0.671988 -0.282141 -0.59688     1.05051    -0.0913215
C -0.157743   -0.109213 -1.02072   1.84378     0.194111    0.483679 
C -1.20015     0.33371  -1.92179  -0.905161    0.527822   -0.301251 
C -1.0435      1.17089  -3.04552   0.276023   -0.383516    0.793792 
C -2.12465     1.54025  -3.80611  -0.343733    0.00665126 -0.281578 
C -3.39774     1.10439  -3.45749   0.169854   -0.0996041   0.22388  
N -4.52792     1.51136  -4.23361  -0.700039    0.208117   -0.348365 
O -4.50088     1.30994  -5.43396   0.254505    0.0899564   0.238431 
O -5.46686     2.03248  -3.65467   0.395193   -0.303963    0.0245024
C -3.58439     0.278858 -2.35298  -0.215634    0.100688   -0.109323 
C -2.49445    -0.105411 -1.60409   0.136636   -0.00987489 -0.178895 
C  2.57134    -0.685131  0.160606  0.206292   -0.145968    0.156419 
C  3.63787    -1.1439    0.890432  0.135008    0.0502983   0.177705 
H  5.65128    -1.14992   4.83402   0.0905691  -0.17839     0.171249 
H  4.50312     0.152752  4.51842   0.34952    -0.309922    0.0439343
H  6.19838     0.32047   4.02214   0.0582312   0.056544   -0.0452813
H  5.88579    -2.08012   1.26865   0.218831    0.103716    0.389979 
H  6.93449    -1.93047   2.69549  -0.177498    0.175919    0.041304 
H  5.53797    -3.01226   2.72547   0.00201769 -0.400136    0.088872 
H  3.41547     1.02333   3.4821   -0.113448    0.1986     -0.065029 
H  1.55759     1.78632   2.20247  -0.190888    0.154845    0.0173452
H  0.51833     1.74076  -0.283934 -0.643521    0.402018   -0.26512  
H  0.00400812 -1.17932  -1.02782  -0.124488   -0.123373    0.245496 
H -0.0666148   1.53038  -3.3155    0.181657    0.00136058  0.0512155
H -2.0112      2.1756   -4.67392   0.0493355  -0.0336842   0.0433814
H -4.58504    -0.058633 -2.11586   0.0866854   0.0446524   0.061845 
H -2.62503    -0.748617 -0.745714 -0.0384763   0.00550155 -0.0403845
H  2.34142    -1.14919  -0.788949  0.0417742  -0.0245893   0.0709072
H  4.21053    -1.97187   0.507012 -0.136081   -0.0282064  -0.0702951
36
Energy=-233.387221045 Properties=species:S:1:pos:R:3:forces:R:3
C  7.01563  -0.943563    0.114708   0.0472326   0.141847    0.132182   
N  6.10351   0.173009    0.0397578 -0.474836    0.0450531   0.00120546 
C  6.635     1.50639     0.0517173  0.439763    0.133656   -0.142497   
C  4.7533   -0.0386064   0.0246191  0.130897    0.077595    0.0286025  
C  4.21506  -1.33439     0.094519  -0.0576897   0.253638   -0.136916   
C  2.86187  -1.53916     0.0564517 -0.942213   -0.0985782   0.00937324 
C  1.94309  -0.484531   -0.0208783 -0.251904    1.81124    -0.272738   
C  0.493697 -0.487895   -0.0737747 -0.249314   -1.54454     0.164397   
C -0.442251  0.485549   -0.0533884  0.372665    1.60468     0.686202   
C -1.8956    0.455139    0.0383065  0.207028   -1.57131    -0.653243   
C -2.81611   1.4431      0.444226   0.970463   -0.163242   -0.176184   
C -4.16828   1.21708     0.378119  -0.200004   -0.0124193  -0.0625347  
C -4.64413  -0.00825297 -0.0739999  0.00917293 -0.0961227   0.004476   
N -6.05221  -0.254721   -0.116911  -0.404493   -0.173021   -0.0632805  
O -6.78108   0.650895   -0.478484   0.178231    0.0893564   0.149231   
O -6.45367  -1.36149     0.202791   0.299922    0.163697   -0.134071   
C -3.76036  -1.00353    -0.479801  -0.0479632  -0.224297    0.0421654  
C -2.40487  -0.765461   -0.43044   -0.78648    -0.214081    0.0790692  
C  2.4856    0.804659   -0.0812463  0.675315    0.282273    0.107685   
C  3.83837   1.0285     -0.0588279 -0.0734363  -0.0955966   0.0266703  
H  7.10966  -1.38991    -0.869229   0.144522   -0.2514     -0.292631   
H  6.63738  -1.70496     0.801847   0.180803    0.149662    0.0557981  
H  8.0102   -0.637028    0.450879  -0.252571    0.150019   -0.018727   
H  7.46966   1.6099     -0.654709  -0.164118   -0.115838    0.028621   
H  5.87577   2.25242    -0.202207   0.470306   -0.283846   -0.00787163 
H  7.01284   1.73001     1.04502    0.160351    0.208749    0.302946   
H  4.85582  -2.19343     0.158046  -0.0185204  -0.10501    -0.0459864  
H  2.5024   -2.5528      0.0981807 -0.15741    -0.199799    0.01731    
H  0.186007 -1.52103    -0.0889716 -0.600475   -0.33091     0.0946414  
H -0.123796  1.51935    -0.0187138  0.397045    0.167759    0.0847494  
H -2.4612    2.38866     0.813529   0.140051    0.14717     0.046965   
H -4.88038   1.97291     0.680235   0.0793184  -0.0147936   0.000527355
H -4.16037  -1.94124    -0.843304   0.0368612   0.0451851   0.0499214  
H -1.70778  -1.52863    -0.745404  -0.237831    0.0613798  -0.0689116  
H  1.81053   1.64853    -0.126379   0.249564   -0.0463266  -0.0541094  
H  4.19667   2.0433     -0.106907  -0.270252    0.00817009  0.0169634  
36
Energy=-233.445256848 Properties=species:S:1:pos:R:3:forces:R:3
C -2.57873     3.3667     2.82661   -0.0467465   0.0242586 -0.152677   
N -2.4548      2.97788    1.4418     0.0443004  -0.332866   0.0909647  
C -3.52928     3.27696    0.538141  -0.182982   -0.0317785 -0.173359   
C -1.36082     2.27214    1.02561    0.0962717  -0.168573  -0.163058   
C -0.347784    1.8962     1.92343   -0.318376    0.331465  -0.270206   
C  0.755597    1.20851    1.49431    0.618561   -0.56013   -0.536924   
C  0.925396    0.814995   0.160628  -1.64393     0.163511   0.216718   
C  1.99221     0.0134449 -0.393207   1.26782    -0.849381   0.400207   
C  2.14176    -1.32871   -0.409345  -0.470811    1.0443     0.172711   
C  3.3035     -2.05103   -0.870416   0.502321   -0.0818238 -0.287021   
C  4.47169    -1.42246   -1.34834   -0.546116   -0.162017   0.215961   
C  5.55844    -2.16121   -1.7446     0.316321   -0.216818  -0.104882   
C  5.5064     -3.54949   -1.69722   -0.473845    0.172761   0.157074   
N  6.62896    -4.31984   -2.13507    0.852991   -0.694913  -0.409266   
O  7.58133    -4.42288   -1.38373   -0.368984    0.233599  -0.117619   
O  6.57396    -4.84345   -3.23559   -0.22656     0.297479   0.48311    
C  4.36684    -4.19859   -1.23206    0.271614   -0.113312  -0.112901   
C  3.28594    -3.45309   -0.816914  -0.0811907   0.278199  -0.0130602  
C -0.091853    1.18493   -0.727248   0.182362   -0.161176   0.0602381  
C -1.19727     1.88615   -0.318664  -0.0109661   0.20449    0.336255   
H -3.51094     3.90374    2.96362   -0.0943903   0.0584164 -0.0129515  
H -1.7573      4.02508    3.12115    0.0147653   0.0294707 -0.000228214
H -2.58076     2.49733    3.49018   -0.0336512  -0.0362288  0.000491345
H -3.44751     2.67522   -0.377083  -0.275289    0.215095   0.491248   
H -4.51009     3.08957    0.985741   0.126189   -0.0676561  0.0856886  
H -3.48049     4.32329    0.251389  -0.1119      0.361584  -0.153565   
H -0.408234    2.15942    2.96247   -0.0126253   0.0304351  0.10182    
H  1.50941     0.957956   2.22054    0.183362   -0.135513   0.0629961  
H  2.79665     0.642225  -0.739303   0.362724   -0.0209243 -0.298729   
H  1.33619    -1.95114   -0.0419387 -0.0540787   0.0612176  0.0541441  
H  4.51853    -0.349745  -1.40774    0.00271438  0.0827473  0.0144975  
H  6.46065    -1.6859    -2.10479   -0.070129    0.0460965  0.0204925  
H  4.36164    -5.28011   -1.19049   -0.096189    0.0854787 -0.00726702 
H  2.39598    -3.94446   -0.450718   0.0585942  -0.0508763 -0.00351121 
H -0.00741983  0.887597  -1.76375   -0.0109218   0.024025  -0.00328147 
H -1.94785     2.14151   -1.04799    0.228775   -0.0606396 -0.14411    
36
Energy=-233.626625278 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79376   0.786287    1.69448  -0.0237241    0.119731   -0.0387101 
N  5.61095   1.58619     1.48154  -0.221822    -0.194425   -0.0373936 
C  5.65885   2.98867     1.78391   0.192976     0.152156    0.302461  
C  4.45352   0.995108    1.05838   0.00379197   0.150075    0.0580694 
C  4.37798  -0.390161    0.837084 -0.0256624    0.26485    -0.0731833 
C  3.22101  -0.971353    0.391935 -0.823305    -0.35299    -0.255416  
C  2.04971  -0.23761     0.16376  -0.746793     1.61116    -0.0807695 
C  0.742785 -0.654978   -0.30665   0.631416    -1.45423     0.0636955 
C -0.426449 -0.00937562 -0.506887  0.61525      0.111547    0.0212661 
C -1.66447  -0.595023   -0.963618 -0.000215789 -0.397003    0.0617692 
C -1.76046  -1.91193    -1.45832   0.0804587    0.382413    0.199042  
C -2.97157  -2.43836    -1.83235  -0.186613    -0.0811363  -0.288944  
C -4.12085  -1.66127    -1.74534   0.186714     0.183428    0.0968126 
N -5.37906  -2.20127    -2.15836  -0.703804    -0.275067   -0.334602  
O -6.26523  -2.28841    -1.32815   0.263668     0.203907   -0.0481525 
O -5.50657  -2.5383     -3.3239    0.313839     0.033853    0.383652  
C -4.05772  -0.357634   -1.2628   -0.185925    -0.131865    0.125678  
C -2.84352   0.159992   -0.870066  0.155159    -0.00775183 -0.109389  
C  2.12908   1.14092     0.39468   0.473711     0.420547    0.328566  
C  3.28303   1.74283     0.826769 -0.0250887   -0.127348   -0.0511673 
H  7.59828   1.42558     2.04127   0.0607225    0.0898796   0.0283799 
H  7.11265   0.307644    0.764872  0.018722     0.00172017 -0.0217471 
H  6.62394   0.00822904  2.4441   -0.0191664    0.0284535   0.0366078 
H  6.08668   3.16266     2.78045   0.00655416  -0.0937723  -0.128946  
H  6.24769   3.55282     1.05421   0.0628874   -0.0774112  -0.0544594 
H  4.64768   3.38485     1.7844    0.29351      0.172883    0.166596  
H  5.23375  -1.01946     0.992614  0.0824399   -0.0591727   0.0224394 
H  3.22117  -2.03449     0.224133 -0.0822106   -0.233629   -0.0493034 
H  0.796869 -1.71945    -0.468638 -0.499819    -0.444866   -0.240937  
H -0.476013  1.05605    -0.323119 -0.113775    -0.0199721   0.034781  
H -0.876499 -2.51768    -1.54832   0.087033    -0.0329361   0.024638  
H -3.0541   -3.4502     -2.20521   0.062711     0.0449586  -0.00197753
H -4.97162   0.217676   -1.19033   0.111174     0.0152879   0.00436454
H -2.78095   1.16983    -0.490737 -0.0729173   -0.00848279 -0.0177653 
H  1.24269   1.74247     0.245274  0.263151     0.0456592   0.0301409 
H  3.28294   2.80792     0.988308 -0.235047    -0.040444   -0.156097  
36
Energy=-232.992472397 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75651  -0.775681   1.65575  -0.414267   0.219234    0.654168 
N  5.88217  -1.1839     0.578449  3.75428   -0.720977    0.169927 
C  6.52799  -1.91888   -0.514122 -0.69442    0.368706    0.264744 
C  4.56249  -0.931179   0.56958  -2.69371    0.128245   -0.0145378
C  4.10198   0.184931  -0.154914 -0.69442   -1.32698    -0.0760126
C  2.7619    0.443655  -0.236727 -0.941302  -0.13086    -0.360446 
C  1.78814  -0.384268   0.361337 -0.455908   1.21221    -0.0718488
C  0.350686 -0.108159   0.237693  0.795099   0.758043   -0.619186 
C -0.232132  0.980176  -0.321528  0.0961734 -0.746742    0.138216 
C -1.6615    1.12407   -0.534698  0.670727   0.165309    0.227953 
C -2.52663   0.0393022 -0.505826 -0.385089   0.130767   -0.392449 
C -3.86989   0.180741  -0.726972 -0.657107   0.737332   -0.290573 
C -4.38081   1.48357   -0.934935 -0.0723906 -0.899414    0.360291 
N -5.79938   1.68699   -1.02404  -0.694408  -0.964102    0.358893 
O -6.53314   0.737889  -0.716384  0.887509   0.852979   -0.377983 
O -6.22349   2.77578   -1.35511   0.231523   0.0204524  -0.0461924
C -3.51757   2.57233   -0.959721 -1.15302    0.62775    -0.458929 
C -2.17763   2.39023   -0.804912  0.235662  -0.141182    0.272358 
C  2.23262  -1.42612    1.14913   1.43754   -0.348969   -0.0981513
C  3.59191  -1.7496     1.20831   0.262182   1.23487     0.764312 
H  6.11586  -0.614456   2.54255   0.404328   0.0595968  -0.226529 
H  7.22753   0.179248   1.37636   0.082288   0.00111753  0.228325 
H  7.57745  -1.46818    1.9573   -0.763099   0.0688618  -0.531671 
H  7.61724  -1.73471   -0.663379 -1.01561    0.185603    0.280877 
H  6.34571  -2.94641   -0.25413   0.453808  -0.982255   -0.24914  
H  5.9417   -1.72213   -1.41066   0.337235   0.118726   -0.303512 
H  4.76842   0.686947  -0.801     0.704284   0.728945   -0.124215 
H  2.40233   1.26079   -0.847101  0.146465   0.0749203   0.0424766
H -0.276382 -0.884594   0.591013 -0.410727  -0.597021    0.36886  
H  0.36329   1.80478   -0.668069  0.136976   0.164732    0.0160473
H -2.12071  -0.927277  -0.424996  0.308133  -0.968642    0.240325 
H -4.5309   -0.676753  -0.798821  0.0688027  0.230713    0.170549 
H -3.98707   3.54397   -1.15711   0.416546  -0.303723    0.165373 
H -1.49605   3.20713   -0.814288  0.230795   0.558876   -0.107609 
H  1.57096  -2.01347    1.73199  -0.6432    -0.433797    0.206702 
H  3.90853  -2.46935    1.96453   0.0283273 -0.0833292  -0.581412 
36
Energy=-232.44401427 Properties=species:S:1:pos:R:3:forces:R:3
C  6.5909    2.41151   -0.208589     0.703166  -0.10474   -0.51554  
N  5.48359   2.10329   -1.08822      2.1188     2.10922   -0.490083 
C  5.57938   2.53682   -2.48611     -0.198441  -0.444845   0.772972 
C  4.39405   1.45942   -0.636745    -2.49087   -1.61136    0.775569 
C  3.27612   2.2262    -0.256008     0.047511  -1.26009   -0.736386 
C  2.12797   1.60733    0.154082    -0.888381  -0.655841  -0.2865   
C  1.99146   0.203346   0.19353     -0.437597   1.46317    0.170414 
C  0.695587 -0.358241   0.608974    -1.12115   -0.258741  -1.01233  
C -0.512919 -0.276544   0.000931287  1.90485    0.310969   0.0110321
C -1.71697  -1.02752    0.320573    -0.172502  -0.0771413  1.02183  
C -2.0712   -2.20016   -0.33169     -0.283519   0.504734  -0.0434821
C -3.18069  -2.91797    0.0247083   -1.20879    0.150023   0.702129 
C -3.94514  -2.46637    1.12621      0.679331  -0.482561  -0.399661 
N -5.02053  -3.27122    1.63381     -1.00872   -0.935409  -0.970096 
O -5.73186  -3.84656    0.799043     0.892708   0.654855   0.759608 
O -5.17471  -3.38798    2.83279      0.248647   0.413118  -0.23363  
C -3.59021  -1.29499    1.78432     -1.34631   -0.481754   0.641588 
C -2.52069  -0.566808   1.3619       0.567129  -0.109324  -0.156774 
C  3.10907  -0.554924  -0.0886914    0.733069   0.658213  -0.323957 
C  4.27987   0.0447089 -0.563516     0.241682   0.795911   1.25196  
H  7.24295   3.08833   -0.791339    -0.0818413 -0.329768   0.483774 
H  7.13298   1.47369   -0.0124598    0.239137   0.184762   0.176693 
H  6.40594   2.89401    0.780058    -0.551422  -0.274983  -0.747243 
H  5.98607   3.55964   -2.66245     -0.450634  -0.677727   0.382366 
H  6.22159   1.78996   -2.91785      0.650711  -0.0587983 -0.914193 
H  4.59763   2.3917    -2.9348      -0.0162326  0.396141  -0.0351843
H  3.25666   3.25499   -0.490084     0.243331   0.960809   0.278691 
H  1.24733   2.19185    0.382896     0.0131003  0.0788347  0.0876629
H  0.788631 -0.991038   1.45266     -0.0734577 -0.768269   0.688759 
H -0.661085  0.374331  -0.841094     0.277172   0.224572  -0.418246 
H -1.53649  -2.4793    -1.19294      0.735066  -0.444268  -0.731564 
H -3.51063  -3.7808    -0.544566     0.12965    0.0645235  0.258931 
H -4.25072  -0.996128   2.60765      0.487633   0.0592066 -0.263039 
H -2.22459   0.3302     1.85145     -0.0141192  0.503388   0.316743 
H  3.1239   -1.60626    0.0415863   -0.254922  -0.782148  -0.0309685
H  5.17888  -0.571125  -0.615473    -0.313775   0.225322  -0.471846 
36
Energy=-232.569120052 Properties=species:S:1:pos:R:3:forces:R:3
C  1.65088    2.22047   -5.35769  -1.02249    -0.100138   0.123195 
N  2.26894    2.52244   -4.08529   1.28637     2.47083   -2.96239  
C  3.26278    3.60421   -4.07752  -0.208524   -1.08804   -0.130832 
C  1.92745    1.91016   -2.939    -1.0774     -1.0558     2.63842  
C  2.70666    0.819595  -2.50754  -0.674069    1.16418    0.660491 
C  2.42766    0.205837  -1.31805  -0.243256   -0.172249   1.45393  
C  1.3883     0.634129  -0.465021  0.25091    -0.191913  -0.461317 
C  1.14779    0.0705917  0.874158 -0.722599   -2.08601   -0.38691  
C  0.435491  -1.06193    1.0907   -0.219098    0.793697  -0.382265 
C  0.204142  -1.72581    2.36761   0.992477    0.607452   0.0799061
C -0.975323  -2.31648    2.79886   0.168574    0.336108   0.0777604
C -1.07353   -2.92507    4.02083   0.634302   -0.0831925  0.969818 
C  0.0847236 -2.99226    4.83051  -0.757003   -0.33316   -0.438795 
N  0.0625934 -3.75022    6.04982  -1.18053    -0.596379   0.345699 
O -1.01642   -4.25794    6.38418   1.0569      0.630592  -0.41629  
O  1.09014   -3.89549    6.68069  -0.00641977  0.213777  -0.188304 
C  1.2685    -2.4058     4.39933   0.382262   -0.340932   1.3779   
C  1.31527   -1.74787    3.20873  -0.0900914  -0.213304  -0.0610851
C  0.562375   1.641     -0.920767  0.567552    0.620136  -1.14293  
C  0.853626   2.32476   -2.10544  -0.190132   -1.19272   -0.898466 
H  0.607917   2.5799    -5.28101  -0.0404378  -0.257008  -0.546377 
H  1.64347    1.12909   -5.50135  -0.0916397   0.171657  -0.0067072
H  2.09212    2.66762   -6.27954   0.0434571  -0.122744   1.12698  
H  2.9838     4.61013   -3.68642  -0.206823   -0.733451  -0.294233 
H  4.05092    3.16976   -3.48868   0.778818    0.460688   0.577505 
H  3.63064    3.63877   -5.10207   0.017133    0.553079   0.0912439
H  3.62228    0.62025   -2.99282   0.483992   -0.502345  -0.746585 
H  3.06514   -0.587985  -0.953324  0.0302395  -0.0963494 -0.0573848
H  1.61597    0.532654   1.70374   0.328962    0.585264   0.531965 
H -0.0798776 -1.54926    0.283542 -0.0898623   0.0823231 -0.475968 
H -1.84323   -2.19161    2.21859  -0.869257   -0.0707675 -0.72601  
H -2.01869   -3.30226    4.39739   0.267084   -0.0842464 -0.115908 
H  2.11204   -2.47416    5.09736  -0.202446    0.0869039 -0.48333  
H  2.21003   -1.29523    2.85309   0.529514    0.183029   0.0270326
H -0.312552   1.93137   -0.39858  -0.468843    0.188087   0.627253 
H  0.0900598  2.99401   -2.50449   0.54237     0.172941   0.21299  
36
Energy=-232.701813026 Properties=species:S:1:pos:R:3:forces:R:3
C -0.876363  4.02912   3.68204   -0.706615   0.246514   0.0929732
N -1.22885   2.68194   3.2876    -1.21777    0.916133   2.28987  
C -2.25834   1.95724   4.04214    0.629956   0.816783  -0.412769 
C -0.616776  2.06994   2.25982    1.26255   -1.41906   -2.4975   
C  0.463853  1.21244   2.54197   -1.01395   -0.2884    -1.05522  
C  1.07658   0.526231  1.53048    0.143366  -0.757657  -0.755115 
C  0.656666  0.614685  0.186156   1.15743   -0.211939   0.0512882
C  1.29893  -0.153592 -0.88861    0.651449  -0.087856   1.20883  
C  2.47623  -0.821711 -0.82167   -0.826675   0.295936  -0.283691 
C  2.99225  -1.66001  -1.88969    0.025615   0.294528   0.546089 
C  2.32703  -1.8317   -3.09551    0.130119  -0.56988    0.0635985
C  2.81116  -2.65397  -4.07671    0.915135  -0.934228  -0.188732 
C  4.05313  -3.29599  -3.86001   -0.577436   0.952788  -0.168986 
N  4.67738  -4.02852  -4.92583   -0.5168    -1.67098   -0.968705 
O  4.18292  -5.12975  -5.20269    0.43473    1.29069    0.43004  
O  5.6155   -3.5495   -5.53032   -0.288177   0.111383   0.605922 
C  4.72389  -3.12227  -2.65539    0.814184  -1.00041   -0.866781 
C  4.18218  -2.3524   -1.67233   -0.21177    0.522148   0.0532966
C -0.339686  1.52097  -0.11315   -0.780888   0.514139   1.16626  
C -1.02255   2.19599   0.903624   1.18042    0.744328   0.373389 
H -1.60056   4.29377   4.47472    0.485177   0.269825  -0.352677 
H -1.03666   4.68957   2.81607    0.0902429  0.0995946  0.191422 
H  0.144566  4.24829   4.07461   -0.397139  -0.715077  -0.252605 
H -1.91205   1.2116    4.79498   -0.0331783  0.387174  -0.604664 
H -2.76854   2.77467   4.51978   -0.583959  -0.119817   0.725869 
H -2.96159   1.53538   3.3254     0.0998352 -0.455278   0.0829973
H  0.654931  0.941498  3.54381    0.471351   0.215375   0.871256 
H  1.86224  -0.182914  1.75275    0.0277449  0.0606549  0.114101 
H  0.740674 -0.213728 -1.78618   -0.485887   0.110252  -0.58585  
H  3.08972  -0.766359  0.0587581  0.06403    0.0124336  0.170815 
H  1.37159  -1.40764  -3.20905   -0.807161   0.521126  -0.331529 
H  2.2453   -2.86232  -4.97881    0.203805   0.168115   0.100272 
H  5.66427  -3.67787  -2.5531    -0.341464   0.416931   0.232598 
H  4.67763  -2.19875  -0.743418   0.368401  -0.120064   0.473271 
H -0.622343  1.73807  -1.11088   -0.188203  -0.100305  -0.771796 
H -1.68217   3.01497   0.613195  -0.17847   -0.515899   0.252459 
36
Energy=-232.640236795 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78011   1.46117  -0.568619  -0.253889   0.389166   -0.0942268
N  5.9398    0.417864 -1.11404    2.67148   -0.0428461  -0.939524 
C  6.51633  -0.491023 -2.11204    0.0628706  0.622046    0.918314 
C  4.66595   0.240433 -0.72502   -2.8235    -0.653758    1.09569  
C  3.6422    0.778835 -1.52796    0.0969324 -1.34862     0.722737 
C  2.33162   0.571219 -1.19821   -1.23979   -0.631488    0.333867 
C  1.93945  -0.195245 -0.0801369  0.097249   0.473166   -0.102595 
C  0.539592 -0.512713  0.242105  -0.754746   1.87953    -0.142006 
C -0.397685  0.412266  0.562735   0.760118  -0.767691   -0.632201 
C -1.81462   0.137579  0.725479   0.188683   0.00383775  0.364598 
C -2.47096  -0.816913 -0.038827  -0.22438    0.350676    0.023286 
C -3.80669  -1.07224   0.115726  -1.07937    0.559004    0.573379 
C -4.50976  -0.373005  1.12488    0.675799  -0.885787   -0.678084 
N -5.86969  -0.744051  1.39954   -1.01892   -0.0636261   1.38071  
O -6.11546  -1.21249   2.51937    0.617304   0.56812    -1.32478  
O -6.72559  -0.532785  0.56422    0.470278  -0.189132   -0.099141 
C -3.85412   0.580026  1.89498   -1.57261   -0.0371378   0.456156 
C -2.54126   0.860094  1.67022    0.50523   -0.219993   -0.164457 
C  2.93282  -0.648676  0.76323    1.3541     0.090155   -0.643886 
C  4.28176  -0.500511  0.425293  -0.026029   1.49896     0.124528 
H  6.10969   2.22512  -0.132993   0.383699  -0.245296   -0.171028 
H  7.33751   1.90962  -1.40527   -0.093179   0.103394    0.273972 
H  7.52835   1.18793   0.212348  -0.480124  -0.319574   -0.324299 
H  6.23665  -0.32554  -3.17836   -0.0800671 -0.00361327  0.772698 
H  7.56617  -0.314075 -1.95987    0.657941  -0.198863   -0.570344 
H  6.32762  -1.51149  -1.78149   -0.249318  -0.176037   -0.394103 
H  3.8843    1.15231  -2.48477    0.282293   0.783568   -0.556818 
H  1.54448   0.926599 -1.8491    -0.0251242  0.111024   -0.0292108
H  0.236444 -1.52387   0.161096  -0.0603356 -0.833012    0.0176237
H -0.130266  1.44594   0.683546   0.247363   0.193089    0.070906 
H -1.95192  -1.27155  -0.832227   0.581088  -0.634386   -0.676811 
H -4.33967  -1.74846  -0.544619   0.125286   0.0189335   0.24122  
H -4.47564   1.09988   2.63454    0.537557  -0.112962   -0.18566  
H -2.0147    1.58092   2.24909    0.0985449  0.489263    0.342974 
H  2.71567  -1.12003   1.6869    -0.366432  -0.482378    0.523021 
H  5.02361  -0.72574   1.19282   -0.0660179 -0.287734   -0.506509 
36
Energy=-232.467520903 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82617   -1.45774   -0.764572    0.033169  -0.390272   0.0118768
N  5.80909   -1.53414    0.261349    1.96942   -0.618233   0.848226 
C  6.15908   -2.03159    1.59841     0.512194   0.286058  -1.00148  
C  4.55061   -1.11575    0.0453342  -2.83625    1.43138   -0.369518 
C  3.57488   -2.07708   -0.280989   -0.0965677  1.15046    0.860279 
C  2.27169   -1.70035   -0.451853   -0.91272    0.424982   0.225116 
C  1.83624   -0.367866  -0.289896   -0.462491  -0.897336   0.0984935
C  0.381887  -0.114928  -0.360134    0.239809   1.45713    0.764137 
C -0.339231   0.712877   0.434602    0.984679  -1.29643   -0.585496 
C -1.71889    1.09217    0.173997   -0.0781321  0.289192  -0.126024 
C -2.76729    0.200908  -0.00635625  0.279217   0.323839  -0.472464 
C -4.03421    0.626372  -0.301552   -0.756441   1.19511   -0.431266 
C -4.27477    2.01904   -0.366782    0.22717   -0.914579   0.569354 
N -5.61676    2.51048   -0.507184   -1.3291    -0.353537  -1.3553   
O -6.20721    2.2186    -1.556       0.799627   0.19391    1.14988  
O -6.1308     3.14608    0.390995    0.630098  -0.111881  -0.159609 
C -3.22788    2.91406   -0.181983   -1.30842    0.823453  -0.304232 
C -1.96532    2.4576     0.0419072   0.218913  -0.399797   0.470699 
C  2.79792    0.594753  -0.0614457   0.96257   -0.49131    0.415357 
C  4.12909    0.235525   0.172545    0.132498  -0.537376  -1.46459  
H  6.40956   -1.93545   -1.6707      0.284112   0.182729   0.124426 
H  7.68547   -2.04841   -0.411711   -0.197698   0.18213   -0.315629 
H  7.21905   -0.457523  -1.06401    -0.489525  -0.272545   0.484039 
H  5.3861    -2.57942    2.18581     0.340359   0.681084  -0.838904 
H  6.97788   -2.68086    1.34412     0.401938  -0.794913   0.639275 
H  6.59101   -1.19639    2.14803    -0.229135   0.0509338  0.65847  
H  3.81107   -3.10083   -0.182277    0.387376  -0.845221  -0.422274 
H  1.51015   -2.44568   -0.636498    0.0214923 -0.088837  -0.07359  
H -0.0841304 -0.507787  -1.22581    -0.479065  -0.467963  -0.623597 
H  0.0833014  1.11258    1.3381      0.294125   0.276472   0.0523824
H -2.55549   -0.828764  -0.0286376   0.179319  -1.07462    0.231967 
H -4.83151   -0.0712791 -0.536042    0.103727   0.156195   0.220787 
H -3.48978    3.97497   -0.27873     0.406564  -0.382432   0.158981 
H -1.14756    3.12144    0.192093    0.347724   0.490523  -0.0510446
H  2.56886    1.62915   -0.0546155  -0.419537   0.683166   0.159135 
H  4.87383    1.03263    0.185047   -0.161014  -0.34147    0.452136 
36
Energy=-232.472748758 Properties=species:S:1:pos:R:3:forces:R:3
C -3.95265   -1.61401   -2.07496    0.062397   0.346342  -0.702126  
N -2.60944   -2.1437    -2.17081   -2.34891   -1.55818   -0.929848  
C -2.42412   -3.37906   -2.93984   -0.0477423  0.8626     0.431819  
C -1.56571   -1.56019   -1.55792    2.42404    1.24983    1.32887   
C -1.17356   -2.04982   -0.297307   0.869046   0.525029  -1.04208   
C -0.0813779 -1.52202    0.333568   1.31996    0.212598   0.147956  
C  0.709722  -0.502551  -0.237576   0.437719  -0.426688   0.392229  
C  1.98539   -0.0905001  0.384131  -0.538359   1.84301   -0.173307  
C  2.45478    1.1802     0.340883  -0.897589  -0.70844   -0.193742  
C  3.54787    1.75756    1.10886    0.761699  -0.824216   0.0486283 
C  3.36574    2.69315    2.11758    0.218255   0.124214  -0.644612  
C  4.41285    3.16711    2.86066    1.45145   -0.102265   0.0762733 
C  5.70154    2.63676    2.61643   -1.25909   -0.145415   0.451801  
N  6.78862    2.97746    3.49096    1.41724    1.50532    0.00638357
O  7.5978     3.8104     3.06051   -0.93153   -1.06903    0.294695  
O  6.85999    2.49322    4.60243   -0.400293  -0.0615319 -0.582729  
C  5.88626    1.69631    1.61014    1.53742    0.5635     0.608946  
C  4.83583    1.29622    0.842613  -0.599936  -0.188567   0.15407   
C  0.280918   0.0467672 -1.42839   -1.14268   -0.662257  -0.589531  
C -0.79844   -0.506583  -2.1245    -1.03209    0.443212   1.07263   
H -4.36048   -1.68355   -3.10048   -0.279731   0.201509   0.3339    
H -3.89304   -0.553783  -1.78484   -0.0139853 -0.328767  -0.117688  
H -4.68684   -2.09886   -1.38915    0.759671  -0.135417  -0.174885  
H -2.98761   -4.2744    -2.58843    0.404648   0.662073   0.00265635
H -2.75051   -3.08213   -3.92063   -0.377764  -0.519145  -0.868952  
H -1.35283   -3.55995   -3.0163    -0.106946  -0.292211   0.2596    
H -1.58918   -2.95433    0.0529992 -0.746955  -0.455309   0.512256  
H  0.260785  -1.94117    1.26993   -0.0624861 -0.0324575  0.0944207 
H  2.48426   -0.786475   1.00675    0.198154  -0.590543   0.532658  
H  1.99759    1.91301   -0.298309  -0.53784    0.130094  -0.106524  
H  2.41664    3.13037    2.23432   -1.04999    0.273718   0.295968  
H  4.28557    3.96663    3.58313   -0.0194678 -0.300195  -0.0197391 
H  6.91924    1.35754    1.46299   -0.551566  -0.08152   -0.141335  
H  4.94921    0.573786   0.0698282  0.234649  -0.340766  -0.412684  
H  0.745858   0.897372  -1.85593    0.578854   0.42398   -0.30106   
H -1.19858    0.0566475 -2.9688     0.269765  -0.544112  -0.0449198 
36
Energy=-232.761190545 Properties=species:S:1:pos:R:3:forces:R:3
C  1.6722    5.66943   1.50737    0.92113    -0.347891  -0.187947 
N  0.621326  4.74668   1.13864   -0.517543    4.45927    0.351029 
C -0.712449  5.34493   1.01752    0.262478   -0.92627    0.113598 
C  0.839397  3.4435    0.894379   0.302502   -2.54565   -0.822736 
C  0.600518  2.52144   1.93139   -0.309635   -0.120389  -1.37165  
C  0.754847  1.18167   1.70639   -0.216175   -0.913026  -0.409452 
C  1.12661   0.657925  0.449874  -0.638473   -0.924314   0.625665 
C  1.09351  -0.808014  0.257756   1.06806     0.917098  -1.18368  
C  1.22663  -1.44027  -0.933632   0.173912    0.310203   0.746864 
C  1.50175  -2.85745  -1.09303   -0.558536    0.329642  -0.0248391
C  2.24639  -3.57128  -0.164613   0.202653   -0.209379  -0.312107 
C  2.50802  -4.90559  -0.320808  -0.0268567  -0.77207   -0.857173 
C  1.94987  -5.57122  -1.43752    0.265874    0.132361   1.22224  
N  2.07881  -6.9992   -1.52187   -0.675522   -0.705981  -1.18481  
O  1.15015  -7.61469  -2.06281    0.837361    0.798735   0.599668 
O  3.09422  -7.53749  -1.12928   -0.132255    0.344264   0.280815 
C  1.19984  -4.86005  -2.36643    0.0532492  -1.37693   -0.603697 
C  1.01536  -3.51961  -2.21889   -0.0758893   0.287717   0.27086  
C  1.45196   1.55643  -0.545365  -0.34771     1.32228    0.18938  
C  1.25202   2.92868  -0.364397   1.15917     0.0124144  1.01671  
H  2.56217   5.38374   0.916456  -0.00987031  0.277815   0.363206 
H  1.89579   5.53779   2.57717    0.22026     0.153211  -0.02244  
H  1.49657   6.75868   1.34266   -0.346444   -1.01254   -0.144859 
H -0.788281  6.44791   1.1602     0.42538    -1.12206    0.0352972
H -1.02083   5.06524   0.0258983 -0.674563    0.308623  -0.702635 
H -1.34863   4.7876    1.70372   -0.500695    0.404029   0.285894 
H  0.103012  2.84797   2.80286    0.0722654   0.399064   0.93821  
H  0.50781   0.468427  2.48087    0.0271003   0.0322348  0.11743  
H  1.13286  -1.39162   1.14023   -0.141593   -0.376011   0.717092 
H  1.16485  -0.892425 -1.85594   -0.102332    0.194937  -0.144992 
H  2.71477  -3.04643   0.616878   0.310991    0.487123   0.927188 
H  3.16812  -5.44153   0.353312  -0.274927    0.019895  -0.0690397
H  0.82823  -5.44143  -3.21929   -0.0182718   0.455393   0.318456 
H  0.441002 -2.95304  -2.91247   -0.260535    0.16409   -0.526042 
H  1.86039   1.24638  -1.47248    0.103164   -0.379866  -0.652997 
H  1.6733    3.60432  -1.11019   -0.577722   -0.0780407  0.101487 
36
Energy=-232.645599531 Properties=species:S:1:pos:R:3:forces:R:3
C  6.84507    0.413425  -1.16482    0.751262    0.306585   0.378299 
N  6.0808    -0.0403723 -0.0225262  2.46333    -0.579447  -0.174108 
C  6.80606   -0.516438   1.16042   -0.429037    0.490357  -0.737196 
C  4.73734   -0.051253  -0.0447561 -3.05934     0.0530345  0.131031 
C  4.08544   -1.25504   -0.374288  -0.448533    0.988629   0.947159 
C  2.72006   -1.3235    -0.352044  -1.11837    -0.0228365  0.595452 
C  1.90826   -0.229984   0.0174961 -0.488219   -0.723183   0.121278 
C  0.45353   -0.407208   0.210667  -0.00579282  1.63399   -1.11361  
C -0.443665   0.601704   0.0922855  0.685356   -0.198392   0.787117 
C -1.8957     0.478751   0.110015   0.236943   -0.840576  -0.374648 
C -2.77908    1.15096    0.942939   0.17603    -0.363384  -0.0311369
C -4.13145    0.952639   0.872022  -0.807074   -0.660045  -0.701993 
C -4.62851    0.0755628 -0.1206     0.181615    0.932804   0.67384  
N -6.04689   -0.040823  -0.311485  -1.01855     0.901132  -0.218613 
O -6.71639    1.00101   -0.29721    1.02424    -1.08299    0.241047 
O -6.5259    -1.13669   -0.522602   0.336568    0.0381028  0.0043994
C -3.74664   -0.595416  -0.959219  -1.48442    -0.715155  -0.249691 
C -2.40317   -0.429054  -0.817848   0.0853159   0.290489   0.0561816
C  2.53239    0.977914   0.252211   1.45981    -0.0313192  0.0098103
C  3.92749    1.06726    0.291235   0.0835073  -0.260693  -1.53408  
H  7.88028    0.0746226 -0.973993  -0.35699     0.289624  -0.32352  
H  6.82301    1.51402   -1.16395    0.217219    0.0112776 -0.271382 
H  6.56891    0.0826491 -2.19378   -0.319802   -0.184148   0.94714  
H  7.43502   -1.42715    1.02744   -0.572382    0.469593  -0.0601359
H  7.41419    0.336308   1.40465    0.873963    0.1235     0.565402 
H  6.08429   -0.618561   1.96965    0.0677249  -0.379453  -0.107214 
H  4.64947   -2.14536   -0.427145   0.562393   -0.625554  -0.568863 
H  2.21983   -2.26379   -0.539547   0.0296987  -0.0845055 -0.0848421
H  0.0848988 -1.39552    0.301524  -0.129759   -0.786713   0.101546 
H -0.116047   1.62291    0.0259978  0.278537    0.239155  -0.0321233
H -2.38876    1.73963    1.72185    0.408663    0.787033   0.691392 
H -4.81372    1.40461    1.5845     0.119157    0.0266275 -0.268244 
H -4.20859   -1.28031   -1.68102    0.430049    0.264384   0.179115 
H -1.70704   -0.926469  -1.45026    0.21319    -0.372902  -0.374937 
H  1.98693    1.87244    0.409666  -0.478201    0.478421   0.344616 
H  4.3704     2.06392    0.317078   0.0319057  -0.413439   0.451513 
36
Energy=-232.299601621 Properties=species:S:1:pos:R:3:forces:R:3
C  0.305026  5.16797   2.77012    0.345498   0.0959233   0.296751 
N  0.617564  3.78375   3.05139   -0.71128    0.851457    1.58727  
C  0.745182  3.33328   4.44414   -0.129658   1.03595    -0.427327 
C  0.732483  2.87012   2.07284   -0.216465  -2.24943    -2.34299  
C  2.02302   2.54099   1.61582   -1.18844   -0.775259    0.285541 
C  2.18683   1.57487   0.6623    -0.136058  -1.06734    -0.378152 
C  1.10468   0.85321   0.11502    1.1409     0.3073      0.497295 
C  1.42359  -0.217303 -0.847622  -0.627964  -1.69044     0.436409 
C  1.5999   -1.54197  -0.62167    0.473876   1.75642     0.442636 
C  1.76158  -2.57113  -1.64019   -0.551054   0.273642   -0.595989 
C  2.90321  -3.31907  -1.89173   -0.278842   0.422568   -0.136052 
C  2.9486   -4.25404  -2.89024   -0.736574  -0.436051   -1.15111  
C  1.77277  -4.48973  -3.64092    0.550187  -0.09976     0.838897 
N  1.72649  -5.57154  -4.58411    1.23073   -0.405189   -1.30096  
O  2.61603  -5.59757  -5.44543   -0.863666   0.152975    1.05788  
O  0.864731 -6.42229  -4.49169   -0.01255    0.579742    0.209704 
C  0.626634 -3.74561  -3.38822   -0.335073  -1.0072     -1.2087   
C  0.634324 -2.77493  -2.43413    0.201642  -0.00164332  0.362326 
C -0.168696  1.23147   0.487953   0.146152   0.586037    0.809428 
C -0.36747   2.17623   1.49974    0.686953   1.11539    -0.843237 
H  1.04315   5.52241   2.02689   -0.29302    0.0778359   0.199282 
H  0.445099  5.72698   3.70804   -0.0161673 -0.0310281  -0.379066 
H -0.709173  5.42711   2.38452    0.361597  -0.614003    0.213225 
H  1.09043   2.29441   4.65441   -0.445847   0.904348   -0.762321 
H  1.45788   4.05367   4.80432    0.690169  -0.0178994   1.03978  
H -0.199948  3.56885   4.93144   -0.203842  -0.520674    0.401393 
H  2.86131   2.88388   2.15739    0.685794   0.739796    0.153274 
H  3.18014   1.27391   0.358464   0.0734744  0.0736703  -0.0288143
H  1.37039   0.115605 -1.85124    0.0737032  0.171538   -1.00412  
H  1.68794  -1.92124   0.379829  -0.0347357  0.0877555   0.425009 
H  3.78728  -3.07864  -1.37579    0.868803   0.0836067   0.707411 
H  3.86735  -4.77017  -3.14888   -0.244441  -0.0242912   0.139016 
H -0.232746 -3.96665  -4.03326    0.187684   0.249231    0.471768 
H -0.230961 -2.19508  -2.21729   -0.499112   0.294177   -0.0821021
H -1.03355   0.826882  0.0287942 -0.506983  -0.576783   -0.316598 
H -1.37899   2.55876   1.64354    0.314607  -0.342385    0.383227 
36
Energy=-234.130977429 Properties=species:S:1:pos:R:3:forces:R:3
C  5.86402   3.24844   -0.316119   0.45716     0.135685   0.185347   
N  5.76528   1.81539   -0.260294  -0.397604    0.305381   0.0465874  
C  6.95973   1.03225   -0.159369   0.224555    0.0995524 -0.311612   
C  4.54124   1.24236   -0.131773  -0.510451   -0.24343   -0.276331   
C  3.38725   1.98476    0.205077   0.17466    -0.410753   0.0801341  
C  2.15798   1.38278    0.252196  -0.467517   -0.340293  -0.022871   
C  1.9713    0.0169844 -0.0240123  0.34222    -0.0101403 -0.121613   
C  0.718245 -0.674749  -0.0140296 -0.400873    0.162267   0.186483   
C -0.498084 -0.127025   0.209858   0.366159    0.366632   0.105964   
C -1.74628  -0.823007   0.223995  -0.459874   -0.297925   0.0122512  
C -1.87305  -2.22857    0.157233  -0.320148    0.267158   0.0387884  
C -3.11629  -2.83141    0.185564   0.199793    0.567697  -0.242402   
C -4.27587  -2.03943    0.22333    0.499606   -0.382129   0.00234558 
N -5.55365  -2.6785     0.162754   0.416377   -0.160997   0.0748313  
O -5.58132  -3.90013    0.143307  -0.0837285   0.343832  -0.00236193 
O -6.53054  -1.96045    0.128943  -0.345667    0.0276157 -0.00892563 
C -4.16926  -0.651987   0.301978   0.13396    -0.139902  -0.0257893  
C -2.92516  -0.0607125  0.314165  -0.19179    -0.412792   0.0723908  
C  3.12261  -0.713556  -0.350104  -0.0233954   0.0183857  0.00594142 
C  4.35529  -0.123646  -0.426206   0.101847    0.123223   0.188863   
H  6.79381   3.52542   -0.822329  -0.16594    -0.0177075  0.0018958  
H  5.87098   3.70698    0.679062   0.0920163  -0.0166486  0.128362   
H  5.02022   3.67001   -0.849574  -0.0428044  -0.0151449 -0.268379   
H  6.82195   0.231374   0.55199   -0.0349393  -0.30353    0.206538   
H  7.25415   0.59869   -1.12807   -0.00338565  0.107229   0.132274   
H  7.75996   1.66701    0.205896   0.195919    0.0563514 -0.0275019  
H  3.44454   3.01017    0.511847   0.142618    0.227974  -0.0757698  
H  1.28803   1.96601    0.516569   0.0861754   0.0991946  0.0380881  
H  0.773622 -1.73991   -0.203468   0.0850198   0.071688  -0.0432629  
H -0.578544  0.946849   0.40536    0.0754577  -0.37506   -0.13708    
H -0.97946  -2.82681    0.0851446 -0.077769   -0.102674   0.0500372  
H -3.21084  -3.89861    0.113593  -0.0555037  -0.166808   0.0556392  
H -5.06888  -0.0667899  0.345131  -0.146474    0.117775   0.0137117  
H -2.85725   1.00574    0.403336   0.0452669   0.2564    -0.0405127  
H  3.04998  -1.76924   -0.568171  -0.101771   -0.0127628 -0.022593   
H  5.18318  -0.743395  -0.721196   0.190825    0.0546558  0.000531315
36
Energy=-232.887153877 Properties=species:S:1:pos:R:3:forces:R:3
C -4.27997   -0.465104 -1.83947  -0.300377   -0.437585   -0.218054  
N -3.53797   -0.923909 -0.696918  0.219573    0.0771895  -0.396582  
C -4.22517   -1.6262    0.344606 -0.355437    0.270804   -0.00962706
C -2.18357   -0.830785 -0.706038  0.789282    0.371549    0.0887476 
C -1.45033   -0.545182 -1.87954   0.0585783  -0.496871    0.722277  
C -0.0908308 -0.386066 -1.83289   1.5661      0.0381313   0.405473  
C  0.645141  -0.496332 -0.640106 -1.09667     1.26653     2.27625   
C  2.00865   -0.119215 -0.218847  1.51064    -0.0659656  -2.00269   
C  2.6384     0.762192  0.591161 -2.55516    -0.153136   -0.674426  
C  4.03956    1.03326   0.716881  1.62055    -0.592205    0.0155425 
C  4.90225    1.30882  -0.367537 -0.316779   -0.17508     0.520137  
C  6.26033    1.47224  -0.17059  -0.15019    -0.390498    0.486015  
C  6.80474    1.30673   1.11374  -0.494868    0.024703   -0.675835  
N  8.22233    1.39255   1.28073   0.163885   -0.103016   -0.25758   
O  8.92962    1.09381   0.329925 -0.33329     0.203823    0.371134  
O  8.63043    1.75307   2.36449   0.132215   -0.0416753   0.106123  
C  5.96708    1.04693   2.19697   0.170619    0.235193   -0.23687   
C  4.60934    0.925635  1.99858   0.118214    0.323094   -0.359021  
C -0.0894209 -0.787145  0.518077 -0.54504    -0.00873436 -0.124827  
C -1.45095   -0.924957  0.494647 -0.250679   -0.288648   -0.271962  
H -5.10422   -1.15787  -2.03483  -0.0455085   0.118814   -0.0276746 
H -3.66246   -0.410504 -2.74302  -0.327297   -0.132207    0.331223  
H -4.67408    0.529769 -1.66858  -0.265257    0.293047    0.127997  
H -3.51254   -2.0805    1.01706   0.00979259 -0.114729    0.0953432 
H -4.88861   -0.965925  0.925054  0.0953571  -0.090686   -0.143154  
H -4.81353   -2.42055  -0.102101 -0.354227   -0.221327   -0.0424404 
H -1.91466   -0.525794 -2.84539   0.0268758   0.12387    -0.119807  
H  0.452943  -0.172947 -2.7416   -0.0126038   0.0909487  -0.109202  
H  2.61449   -0.765607 -0.842275  1.12132     0.126277   -0.0324412 
H  2.04705    1.42679   1.22874  -0.152711   -0.290414   -0.0758337 
H  4.4817     1.39174  -1.35641  -0.00983429  0.0295915  -0.0409249 
H  6.91659    1.66084  -0.999307  0.128245    0.093993   -0.105206  
H  6.40326    0.939068  3.17254   0.0590963  -0.0380001   0.185183  
H  3.9736     0.753681  2.84484  -0.181267   -0.147423    0.158562  
H  0.415682  -0.890728  1.46751   0.0540173   0.0842625  -0.0372717 
H -1.94601   -1.10852   1.43152  -0.0971673   0.0163814   0.0714239 
36
Energy=-233.363982158 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57025   2.01515    0.234799  -0.168917    0.382422   -0.0168787  
N  5.89456   1.03953    1.04606   -0.00586756  0.335361   -0.37726    
C  6.52403   0.57879    2.24688   -0.0912796  -0.288443    0.125278   
C  4.60762   0.714313   0.761134  -0.512957   -0.359764   -0.322144   
C  3.81367   1.46935   -0.13099    0.108822   -0.311207    0.418498   
C  2.54408   1.06618   -0.449277  -0.931197   -0.339486    0.0518644  
C  1.96272  -0.0985512  0.0817449  0.430175    0.0761011   0.796237   
C  0.622401 -0.592751  -0.0836555 -1.15274     0.316955   -1.05249    
C -0.483855  0.153316  -0.305388  -0.12305     2.53543    -0.397471   
C -1.85155  -0.126359  -0.698393   0.189725   -2.23609     0.427277   
C -2.98969   0.690326  -0.882202   0.906188   -0.201619    0.130334   
C -4.22135   0.136158  -1.1751     0.385528   -0.561788    0.105373   
C -4.36239  -1.26017   -1.23568    0.371034    0.659981    0.160218   
N -5.66299  -1.81467   -1.44963   -0.13966    -0.459985    0.176276   
O -6.04936  -2.68113   -0.679244   0.287603    0.310184   -0.367126   
O -6.29647  -1.39046   -2.39293   -0.148757    0.128151    0.0405911  
C -3.24799  -2.0805    -1.06917   -0.239365    0.0896989   0.0740186  
C -2.01578  -1.5184    -0.817661  -1.17931    -0.203309   -0.414092   
C  2.75478  -0.837612   0.971674   0.148181   -0.0618078  -0.239441   
C  4.0342   -0.463404   1.2821     0.155775    0.248958    0.0778174  
H  6.25516   3.01664    0.543329   0.212747    0.262428   -0.103407   
H  6.34159   1.90175   -0.830819  -0.109229   -0.164588    0.213531   
H  7.6454    1.92507    0.335982   0.135624   -0.0442797   0.168405   
H  7.42731   1.13896    2.43844    0.148477    0.228697    0.0374824  
H  5.86491   0.658399   3.12566    0.0997156   0.0153721  -0.286768   
H  6.80168  -0.459708   2.1015     0.182146   -0.416609    0.269706   
H  4.14146   2.41324   -0.518911   0.257842    0.0801155  -0.136946   
H  1.95062   1.65943   -1.12951    0.0039275   0.0688423  -0.032751   
H  0.531056 -1.67118   -0.130304   0.192131    0.001574    0.281375   
H -0.416214  1.24483   -0.261663   0.761829   -0.0145023   0.188811   
H -2.88116   1.75878   -0.791515  -0.0443189   0.105029    0.0115923  
H -5.08893   0.757663  -1.29363   -0.111133    0.11232    -0.0834205  
H -3.37618  -3.14489   -1.13453   -0.0136369  -0.219639    0.00191655 
H -1.16203  -2.15979   -0.719606  -0.0780589  -0.13193     0.000199535
H  2.36632  -1.74055    1.42011   -0.0892975  -0.00887717 -0.0421528  
H  4.59102  -1.10447    1.94201    0.161305    0.0663037   0.115546   
36
Energy=-234.020193764 Properties=species:S:1:pos:R:3:forces:R:3
C -3.58246    2.41789     1.95019  -0.336706   0.278375    0.300198  
N -2.22505    2.86634     2.10128  -0.337073  -0.747963    0.0658965 
C -1.95863    3.97957     2.96164  -0.0240285  0.00383791  0.165006  
C -1.22047    2.12017     1.57476   0.367906  -0.121872   -0.415012  
C -1.41896    0.801502    1.10782   0.516521   0.202123    0.166084  
C -0.396934   0.108583    0.515323  0.503918  -0.226334   -0.205795  
C  0.887096   0.653573    0.339832 -0.0394079  0.347562    0.21742   
C  2.01066   -0.00364755 -0.256428 -0.0573479 -0.475117   -0.229801  
C  2.05108   -1.29015    -0.672192 -0.441311   0.0739403   0.237504  
C  3.16205   -1.94064    -1.29284   0.458141  -0.242565   -0.195734  
C  4.44528   -1.36537    -1.42883  -0.10264   -0.394219   -0.124769  
C  5.47495   -2.06142    -2.03311  -0.644618   0.00897887 -0.134161  
C  5.2342    -3.33585    -2.57272   0.0207265  0.43719     0.188406  
N  6.28775   -4.00071    -3.27473  -0.435839  -0.291395    0.223397  
O  6.08334   -5.14083    -3.66444   0.0973706  0.311206    0.0367913 
O  7.32294   -3.38809    -3.4301    0.301354  -0.0226484  -0.152828  
C  3.97779   -3.92363    -2.43673   0.0692866  0.170462    0.0688114 
C  2.96769   -3.23947    -1.79707   0.453266   0.00851325 -0.030993  
C  1.07719    1.95965     0.812654 -0.0465569  0.00244483 -0.0681127 
C  0.0610001  2.67606     1.38486  -0.121141  -0.105574    0.144682  
H -4.18108    3.22548     1.51784  -0.0441342 -0.030606   -0.006394  
H -4.03901    2.13178     2.90433   0.0638098  0.0925303   0.113039  
H -3.62847    1.54695     1.30705  -0.13353    0.26634    -0.153188  
H -2.03808    4.90188     2.40536  -0.13418    0.549993   -0.143138  
H -2.64297    4.02573     3.82338   0.119133  -0.199342   -0.329757  
H -0.938286   3.89454     3.31993   0.0353528  0.0453868   0.292283  
H -2.33819    0.275717    1.27336  -0.141745  -0.0760819  -0.0259009 
H -0.566731  -0.900468    0.169127 -0.122779   0.0072606   0.0496252 
H  2.89295    0.60871    -0.398218 -0.101689   0.0390141   0.0832323 
H  1.17226   -1.92851    -0.53774   0.275047   0.289041   -0.0695846 
H  4.60988   -0.369847   -1.05007   0.137643  -0.0391382   0.00751463
H  6.44355   -1.61394    -2.15393   0.181233   0.0125508   0.0229559 
H  3.82029   -4.90506    -2.84369  -0.040407  -0.172329   -0.0649096 
H  2.01427   -3.71476    -1.67471  -0.257583  -0.0620631  -0.0133276 
H  2.04198    2.43583     0.714068  0.0450924 -0.0589713  -0.0666133 
H  0.275978   3.68571     1.68635  -0.083084   0.119468    0.0471741 
36
Energy=-232.986081785 Properties=species:S:1:pos:R:3:forces:R:3
C -3.99319    0.783964    2.56467  -0.294864  -0.474991   0.0768634
N -2.62149    0.793367    2.99461  -0.666175   0.0879087 -0.591116 
C -2.33913    0.785291    4.39839  -0.26254    0.01896    0.207358 
C -1.63682    0.638818    2.07283   0.632917   0.23937   -0.553856 
C -1.89498    0.212752    0.750653  0.501318   0.127803   0.638372 
C -0.883973   0.140649   -0.170423  1.50428   -0.0361698 -0.732142 
C  0.446282   0.477165    0.135724  0.175879  -0.375387   2.01502  
C  1.73928    0.396311   -0.544843 -0.265867  -0.761243  -2.42895  
C  2.57044   -0.648419   -0.762323 -2.05654    0.354692   0.499067 
C  3.60978   -0.706136   -1.74714   1.59872    0.346413  -0.226445 
C  3.57825   -0.159629   -3.04962   0.0152752 -0.0995361  0.730318 
C  4.68964   -0.213505   -3.86924   0.112731  -0.711022   0.30937  
C  5.85107   -0.869633   -3.42892  -0.7803     0.28709    0.154585 
N  6.95855   -0.995174   -4.32478   0.625407   0.20103    0.10826  
O  8.06637   -0.69147    -3.90764  -0.50881   -0.274845  -0.0989711
O  6.72245   -1.38947    -5.44721  -0.0162992  0.103086  -0.0120873
C  5.90398   -1.40357    -2.14259   0.077007   0.191224  -0.344478 
C  4.80531   -1.30997    -1.31694  -0.0228102  0.0664427 -0.546968 
C  0.694724   0.891775    1.45175  -0.419967   0.0824     0.0508401
C -0.307197   0.99356     2.37862  -0.432033  -0.121481   0.147211 
H -4.53628    0.00845699  3.11341  -0.188966   0.0474032 -0.0317899
H -4.09274    0.573524    1.49393   0.0215061  0.125825   0.503912 
H -4.45888    1.7467      2.73952  -0.163579   0.304657   0.225795 
H -1.58495    1.52448     4.62474   0.108267   0.346542   0.262496 
H -3.23133    0.990751    5.01059   0.263589  -0.0638763 -0.452823 
H -1.9404    -0.188075    4.66349   0.0866274 -0.334659   0.343884 
H -2.86034   -0.142819    0.449803 -0.0892031  0.0135193 -0.13383  
H -1.10019   -0.192154   -1.17509  -0.0606495 -0.077315  -0.0580499
H  1.90726    1.30959    -1.10272   0.430315   0.129167  -0.193169 
H  2.42132   -1.58083    -0.208906 -0.0341518  0.338371  -0.0705728
H  2.66887    0.304202   -3.3953   -0.0182229  0.0776252 -0.0167436
H  4.65648    0.183948   -4.86621   0.0150289  0.100068  -0.149177 
H  6.8074    -1.88762    -1.8214    0.167727  -0.0722657  0.103545 
H  4.86933   -1.70009    -0.320153 -0.038768  -0.130215   0.206938 
H  1.69658    1.15969     1.75473   0.0415965 -0.013102  -0.0722145
H -0.0425677  1.35686     3.3556   -0.0584441 -0.0434883  0.129557 
36
Energy=-232.877182532 Properties=species:S:1:pos:R:3:forces:R:3
C  2.1034     5.8549    0.129843 -0.0736738  0.559962   0.277415  
N  1.56323    4.81253   0.959413 -0.147348  -0.303739  -0.436989  
C  0.991583   5.14795   2.22867   0.368327   0.0287624  0.351574  
C  1.4394     3.55995   0.450615  0.221518  -0.535513  -0.136211  
C  1.57815    3.28362  -0.92805  -0.334866  -0.467733   0.556797  
C  1.51991    1.99642  -1.39221  -0.0620598 -1.63684   -0.380437  
C  1.32085    0.892777 -0.544341 -0.275437  -1.38914    3.24803   
C  1.31041   -0.597756 -0.557271  0.246328   0.839806  -3.42607   
C  1.02124   -1.65908   0.22985   0.248137   1.53101    0.597999  
C  0.99934   -3.03506  -0.1575    0.071315  -0.613848  -0.505709  
C  1.69562   -3.55231  -1.27274  -0.285678  -0.167461   0.255161  
C  1.60999   -4.89109  -1.60468  -0.453702   0.357965   0.267398  
C  0.775963  -5.74296  -0.861696  0.398505   0.392602  -0.343533  
N  0.632262  -7.10452  -1.27439   0.265771   0.283457  -0.148003  
O  1.23216   -7.46445  -2.27643  -0.211068   0.0261301  0.315756  
O -0.0845803 -7.81415  -0.600868 -0.132451  -0.300755   0.0391895 
C  0.0914965 -5.25245   0.248912  0.147324   0.0696364 -0.150381  
C  0.214119  -3.92538   0.597315  0.317639  -0.196697  -0.184285  
C  1.17683    1.17674   0.821002 -0.0319321  1.43534    0.585164  
C  1.25694    2.4542    1.30576  -0.16337    0.09068   -0.049849  
H  3.14985    6.02278   0.402258  0.0673056  0.0745304 -0.0877433 
H  1.56756    6.80385   0.244081 -0.0536712 -0.146203   0.174184  
H  2.03949    5.58293  -0.917175  0.156523   0.190389   0.0950967 
H  0.0258509  5.61346   2.09799  -0.53103    0.192692  -0.0266061 
H  0.874439   4.26543   2.87711   0.0920935  0.5973    -0.317686  
H  1.643      5.86543   2.71609   0.144221   0.111828   0.2648    
H  1.6494     4.06626  -1.65692   0.104099  -0.0283038 -0.154502  
H  1.62324    1.80561  -2.45041   0.0147234  0.064025  -0.146917  
H  1.53041   -0.779593 -1.60229   0.0715356 -1.14665   -0.405369  
H  0.797491  -1.5       1.28935  -0.182908  -0.0749981 -0.3212    
H  2.29954   -2.88263  -1.86301   0.0732765 -0.0458454 -0.00703411
H  2.12342   -5.27746  -2.46499   0.122636  -0.1144    -0.0828516 
H -0.528775  -5.92507   0.811474 -0.115292  -0.0953649  0.110598  
H -0.295651  -3.56783   1.47034  -0.169461   0.135238   0.170303  
H  1.01562    0.374541  1.52653   0.0754665  0.266293  -0.0671202 
H  1.17567    2.58571   2.37      0.0172018  0.0158439  0.0690335 
36
Energy=-233.885975478 Properties=species:S:1:pos:R:3:forces:R:3
C -0.825671 -4.83179    2.1592     0.130528    -0.191955  -0.174272 
N -0.965321 -3.49129    2.65929    0.427833    -0.662011  -0.099882 
C -1.56558  -3.30011    3.94522   -0.0154034    0.0251796  0.148939 
C -0.373473 -2.46714    1.99296   -0.0335778    0.388153  -0.442927 
C  0.58404  -2.67649    0.975288  -0.0953473    0.52926    0.270336 
C  1.10298  -1.61958    0.275748   0.221587     0.529455  -0.188108 
C  0.72495  -0.28809    0.522253  -0.227187    -0.0563467  0.395936 
C  1.22748   0.873835  -0.146854   0.306182    -0.0717549 -0.500202 
C  2.23332   0.897515  -1.0509    -0.159243    -0.47777    0.169436 
C  2.70239   2.05073   -1.75296    0.299553     0.502382  -0.205893 
C  2.19086   3.35599   -1.57757    0.332627    -0.180313  -0.219498 
C  2.71606   4.42456   -2.27913    0.114911    -0.526999  -0.179086 
C  3.73361   4.20802   -3.22306   -0.41358     -0.0306754  0.513247 
N  4.20261   5.31106   -4.0029     0.0583011    0.234684   0.344606 
O  4.32529   6.39213   -3.44634   -0.170312    -0.357931  -0.200475 
O  4.44337   5.10022   -5.17279    0.168818    -0.0224972 -0.143788 
C  4.25855   2.9291    -3.40008   -0.256398     0.177966  -0.0318547
C  3.7571    1.87595   -2.6673    -0.0607384    0.439701   0.0186521
C -0.220011 -0.08895    1.53859   -0.0278511   -0.0383856 -0.0842051
C -0.767684 -1.1348     2.23109    0.117698    -0.193674   0.125793 
H  0.098094 -4.89954    1.57651   -0.325058    -0.387179   0.275188 
H -1.65785  -5.12515    1.50951   -0.0699562    0.163707  -0.0363728
H -0.795694 -5.54727    2.97252    0.121361    -0.0912997  0.204606 
H -2.59695  -3.00172    3.82835   -0.592015     0.0370495  0.12032  
H -1.52762  -4.20521    4.57163    0.0968714    0.255436  -0.377918 
H -1.04179  -2.49479    4.44901    0.0971401    0.0719079  0.306721 
H  0.992985 -3.64681    0.775042  -0.00466277  -0.101468  -0.178155 
H  1.83777  -1.79933   -0.495387  -0.00176759  -0.12706    0.0281873
H  0.726291  1.80539    0.0866818  0.0051272   -0.116343   0.107958 
H  2.7556   -0.0311221 -1.30142   -0.223577     0.32217    0.123419 
H  1.3809    3.5063    -0.882606   0.0229411    0.134865  -0.0307252
H  2.31159   5.41205   -2.15954    0.000453428  0.188991   0.0503022
H  5.04657   2.78918   -4.11637    0.145643    -0.0566472 -0.121745 
H  4.18925   0.902657  -2.7931     0.0594091   -0.244096  -0.0370439
H -0.549864  0.910526   1.78258    0.0323675    0.05214   -0.0778868
H -1.51529  -0.902736   2.96847   -0.0826763   -0.118644   0.12639  
36
Energy=-232.704369427 Properties=species:S:1:pos:R:3:forces:R:3
C -1.05503     2.89875  -4.62699   0.0327603   0.197453   -0.041432  
N -1.43083     1.88536  -3.67917   0.357084    0.193501   -0.273518  
C -2.66917     1.18921  -3.85828  -0.261098    0.348598    0.0463023 
C -0.53553     1.48895  -2.73871   0.420345    0.0842777   0.72177   
C  0.832382    1.83765  -2.79832  -0.504845   -0.56017     0.407755  
C  1.68916     1.48078  -1.7912    0.832433   -0.542362    1.51496   
C  1.2707      0.758879 -0.659698 -2.26244    -1.87294     0.764528  
C  1.79451     0.182699  0.605005  2.8982      0.715287   -0.137284  
C  1.73534    -0.988463  1.27914  -1.93902     0.917887   -1.76714   
C  2.4533     -1.4684    2.42854   1.5401      0.446964    1.266     
C  2.18483    -1.14298   3.77692   0.130326   -0.228736   -0.672566  
C  3.02986    -1.55709   4.789     0.314664   -0.0612763  -0.498046  
C  4.20339    -2.26219   4.47441  -0.729162    0.388594    0.00132069
N  5.10888    -2.60468   5.52683  -0.168527    0.141484    0.235381  
O  4.84224    -2.22363   6.65698   0.164465   -0.203342   -0.443664  
O  6.09025    -3.24999   5.22426   0.15199    -0.0674317   0.127927  
C  4.4777     -2.60244   3.15096  -0.148502   -0.0315127   0.311691  
C  3.60931    -2.22085   2.15205  -0.267341    0.00049915  0.395987  
C -0.086526    0.41071  -0.612308 -0.603155    0.211844   -0.898448  
C -0.962094    0.780062 -1.59733  -0.18776     0.0907449  -0.399344  
H  0.00581733  3.13263  -4.49518  -0.548211    0.134803   -0.303498  
H -1.62455     3.82591  -4.49777  -0.102424   -0.0537446   0.179515  
H -1.2297      2.56252  -5.64224   0.0531682  -0.152438   -0.341788  
H -2.55764     0.152213 -3.5779    0.0147503  -0.318738    0.113977  
H -3.48344     1.6314   -3.2629    0.076413   -0.0388786  -0.137653  
H -2.93634     1.22235  -4.9091   -0.173196    0.0650179  -0.179801  
H  1.25725     2.31364  -3.65958   0.170601    0.0808589  -0.00465258
H  2.73264     1.75223  -1.85711   0.112767    0.0239778  -0.0979047 
H  2.53361     0.913271  0.910823  0.583618   -0.157903    0.868854  
H  0.995463   -1.7411    0.989279  0.0809632   0.112404   -0.424868  
H  1.30446    -0.564687  4.00524  -0.0310643   0.0404417   0.0381318 
H  2.83475    -1.29063   5.81075  -0.0320262  -0.0207637   0.177253  
H  5.3731     -3.15495   2.93501   0.159722   -0.0854988  -0.0646759 
H  3.81813    -2.5135    1.14179   0.0480383   0.0587219  -0.271509  
H -0.472601   -0.149192  0.227183  0.00334286  0.0840043  -0.0650528 
H -1.99477     0.508856 -1.46877  -0.186985    0.0583764  -0.148511  
36
Energy=-233.09644641 Properties=species:S:1:pos:R:3:forces:R:3
C  5.8375    1.98065   -2.77873     0.240487    0.481841     0.0718272 
N  5.68434   1.3596    -1.49136    -0.0488439   0.546141    -0.373896  
C  6.78441   1.37115   -0.574727   -0.039777   -0.225476     0.269821  
C  4.45271   0.94207   -1.10161    -0.708853   -0.495144     0.0977052 
C  3.27346   1.31532   -1.78453     0.46911    -0.178928     0.422242  
C  2.05717   0.813191  -1.40475    -0.964798   -0.478804     0.73861   
C  1.90848  -0.0847013 -0.333198    1.21631     0.573616     0.686607  
C  0.718092 -0.620345   0.282684   -2.14323     0.17307     -0.537101  
C -0.429049  0.0434413  0.552942    1.20297     0.907398    -2.0278    
C -1.74829  -0.471602   0.831652   -0.8216     -1.3939       1.54354   
C -2.86256  -0.711472  -0.00320522  1.03214     0.28785      0.368281  
C -4.01379  -1.289      0.497789    0.11289     0.340022     0.806941  
C -4.10489  -1.59138    1.86657     0.639242    0.50983     -0.818696  
N -5.3365   -2.1053     2.38023    -0.754074   -0.000872301  0.335958  
O -6.28646  -1.3408     2.46166     0.623811   -0.41181     -0.186469  
O -5.35338  -3.27254    2.70934    -0.010838    0.108145     0.0501794 
C -3.01109  -1.37287    2.70228    -0.559659   -0.21079     -0.167957  
C -1.85273  -0.834287   2.18684    -0.626267   -0.236667    -0.32313   
C  3.08269  -0.443877   0.343386    0.0375265  -0.0655708   -0.317685  
C  4.30948   0.028495  -0.0376069   0.218907    0.289251    -0.168153  
H  6.89297   2.22085   -2.93922    -0.216963   -0.103564    -0.0649429 
H  5.26209   2.90906   -2.86615     0.0878889   0.130052     0.0653699 
H  5.49087   1.32174   -3.56613    -0.00755321 -0.264755    -0.184822  
H  7.59629   1.96567   -0.966914    0.128163    0.212249    -0.0746975 
H  6.50411   1.76381    0.415368   -0.0133606  -0.0890024   -0.262002  
H  7.1406    0.352199  -0.467161    0.330182   -0.293487     0.295599  
H  3.27916   2.0571    -2.5582      0.153739   -0.00907072  -0.26114   
H  1.16615   1.11425   -1.93609    -0.0469406   0.0685362   -0.0453981 
H  0.729228 -1.69633    0.407806   -0.0555417  -0.0669143    0.139858  
H -0.46358   1.13106    0.43551     0.335462   -0.123105    -0.198901  
H -2.79954  -0.436848  -1.0435     -0.00895987 -0.055875    -0.0837788 
H -4.8667   -1.45101   -0.134134   -0.0942916  -0.0616312   -0.140232  
H -3.09776  -1.62548    3.74262     0.0363208  -0.041937     0.214865  
H -1.00955  -0.697648   2.83512     0.16866     0.0932439    0.115419  
H  3.03811  -1.12608    1.17999    -0.10357    -0.0196581    0.00492299
H  5.16682  -0.324804   0.507049    0.19132     0.105712     0.00906008
36
Energy=-233.441733367 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74903   1.21838    0.0584514  0.453326    0.0163452   0.215072  
N  6.08599   0.0133157  0.476391  -0.0465652   0.68303    -0.0245703 
C  6.85753  -1.01524    1.10669    0.0851093   0.0339893   0.200427  
C  4.73049  -0.0453402  0.427913  -0.600389   -0.169112   -0.257912  
C  3.92783   1.10044    0.229816   0.00544553 -0.449618    0.259591  
C  2.56781   0.989326   0.112642  -0.6112     -0.231542   -0.0545696 
C  1.89896  -0.245308   0.182408   0.523919   -0.0588264  -0.0240845 
C  0.487129 -0.440833   0.0511623 -1.31693     0.449711   -0.302087  
C -0.433943  0.516205  -0.204353   0.652012    2.08087     0.203044  
C -1.87023   0.537511  -0.380108  -0.627669   -2.03239     0.0682121 
C -2.84653   1.43379    0.109445   0.842551   -0.311961   -0.38882   
C -4.19397   1.17757   -0.0597     0.181953   -0.741801   -0.120691  
C -4.60612  -0.0161032 -0.674989   0.864315    0.582822    0.397225  
N -6.0045   -0.302847  -0.759432  -0.706263   -0.344867    0.240816  
O -6.56858  -0.704482   0.247554   0.400503    0.329768   -0.531744  
O -6.53902  -0.133426  -1.8349     0.0149213  -0.0721371   0.0716437 
C -3.65676  -0.905711  -1.17485   -0.439832    0.293161   -0.0260495 
C -2.31543  -0.623384  -1.03822   -0.767238    0.190325    0.0654726 
C  2.70234  -1.37601    0.386485  -0.137216    0.0924583  -0.00873051
C  4.06483  -1.28684    0.481083   0.128138    0.21644     0.121501  
H  7.70863   0.960195  -0.399781  -0.0932851   0.0245694  -0.00548945
H  6.94534   1.90019    0.893487   0.0723516  -0.013608    0.1432    
H  6.14065   1.76266   -0.654236   0.0456754  -0.118565   -0.246497  
H  7.25318  -1.68812    0.360283   0.365745   -0.35648    -0.30088   
H  7.69348  -0.616459   1.70267   -0.330341    0.0671968  -0.213466  
H  6.19865  -1.58581    1.75248    0.104443   -0.0570241   0.277562  
H  4.34053   2.08949    0.247357   0.187566    0.135079   -0.0643981 
H  1.97052   1.87744   -0.0335118  0.0954889   0.0704503   0.030892  
H  0.145256 -1.46143    0.173752  -0.00682388 -0.0277767   0.0697623 
H -0.112287  1.55476   -0.330181   0.598622   -0.150256    0.29198   
H -2.52184   2.32661    0.618415  -0.0269401   0.0801833   0.0467465 
H -4.93413   1.84988    0.331682  -0.0851005   0.15343     0.0379144 
H -3.99459  -1.80511   -1.65505   -0.0152717  -0.190367   -0.114378  
H -1.59637  -1.30268   -1.45222    0.138291   -0.137897   -0.00775233
H  2.25106  -2.35526    0.455179  -0.0985899   0.00747142 -0.0396195 
H  4.61392  -2.20411    0.5978     0.149281   -0.043068   -0.0093229 
36
Energy=-233.221138503 Properties=species:S:1:pos:R:3:forces:R:3
C -1.767     3.1035    4.76686  -0.957121  -0.483565   0.121415 
N -1.30226   3.56678   3.48577   0.84778    2.21563    1.55341  
C -1.58884   4.95712   3.19395   0.370784  -0.304904  -0.706386 
C -1.11675   2.68008   2.44426   0.788742  -0.845375  -0.257852 
C -2.17994   1.90641   1.99775   0.310541   0.419115  -0.170899 
C -2.01634   0.962935  1.03042   0.114598  -0.122493  -0.68058  
C -0.790856  0.726529  0.422739  0.562731   0.225244   0.410434 
C -0.565663 -0.249379 -0.601051  0.469443  -0.662315  -0.945789 
C -1.39912  -1.23911  -1.01912   0.0969219  0.894366   0.83903  
C -1.20042  -2.24218  -2.02561  -0.31006   -0.174921  -0.450518 
C -0.274233 -2.15952  -3.07139   0.212591   0.220669   0.0989744
C -0.23159  -3.10066  -4.07882   1.01765    0.984873  -0.270167 
C -1.09299  -4.16231  -4.06421  -0.36957   -0.977063  -0.0723731
N -1.05596  -5.1624   -5.09501  -0.489217  -0.495863   0.252497 
O -0.213153 -5.0395   -5.96005  -0.0936316 -0.139217  -0.110181 
O -1.87102  -6.08382  -5.0248    0.741857   0.77345   -0.187675 
C -1.97674  -4.32386  -3.01181  -0.936461   0.172329   0.471062 
C -2.08133  -3.33811  -2.04754   0.113488  -0.429633   0.275392 
C  0.299594  1.48905   0.891835  0.276552  -0.413643  -0.349481 
C  0.164483  2.4222    1.8857   -0.819291   0.163035   0.366239 
H -1.04526   2.47734   5.25801   0.757003  -0.222438   0.190096 
H -2.58778   2.4531    4.52446  -0.993823  -0.560528   0.539118 
H -2.11253   3.84181   5.53169   0.417932  -0.149875  -1.17779  
H -1.72913   5.58926   4.06071  -0.178229  -0.354242   0.282234 
H -0.742704  5.36421   2.6698    0.532771   0.359732  -0.463509 
H -2.44079   5.02914   2.51802  -0.393669   0.212221   0.0179576
H -3.16916   2.14048   2.29946  -0.630952   0.0594662  0.540548 
H -2.87422   0.483706  0.6366   -0.672405  -0.512036  -0.16651  
H  0.434413 -0.154932 -1.04913  -0.43201   -0.212575   0.060143 
H -2.35436  -1.29759  -0.499271  0.121033  -0.155446  -0.106896 
H  0.410869 -1.32606  -3.08956   0.0286133  0.0105368 -0.0635036
H  0.488485 -2.99228  -4.89045  -0.239687  -0.0702427  0.19919  
H -2.64882  -5.18067  -3.02196   0.204702   0.216066   0.0861128
H -2.78588  -3.43915  -1.22264   0.0888413 -0.057552  -0.329762 
H  1.30055   1.30016   0.487546 -0.432342   0.053842   0.0826637
H  1.0587    2.89811   2.24777  -0.126112   0.363356   0.123356 
36
Energy=-233.140124934 Properties=species:S:1:pos:R:3:forces:R:3
C -6.15525   2.46107   -1.42202    -0.38983      0.10645   -0.384779   
N -5.68879   2.10656   -0.104637    0.212604     0.125504   0.606384   
C -6.05669   2.93495    1.02779    -0.662456    -0.15167   -0.681802   
C -4.50287   1.40617   -0.0128258   0.646957    -1.3525    -0.0305357  
C -3.34631   1.92877   -0.576366   -0.251587    -0.107151   0.540123   
C -2.17788   1.23065   -0.578879    0.6906      -0.284918   0.600057   
C -2.06454  -0.0303731 -0.00969895 -0.910139    -0.200959   0.245683   
C -0.86998  -0.820777   0.0029339   1.19717     -0.878042  -0.0890109  
C  0.415187 -0.377874   0.0374142  -1.19269      0.440005  -0.336304   
C  1.64825  -1.11172    0.0335576   0.45591     -0.102031   0.423066   
C  1.7603   -2.47395    0.333729   -0.270152    -0.0985763 -0.0197156  
C  2.98763  -3.09148    0.455364   -0.950568    -1.02077    0.157333   
C  4.13786  -2.37846    0.260644    0.875399     0.186578  -0.393778   
N  5.43098  -2.99701    0.358142   -0.171336    -0.986835   0.048007   
O  6.37557  -2.28461    0.630094    0.0134773   -0.117038  -0.138235   
O  5.48918  -4.21498    0.180845    0.000742685  1.05991    0.188693   
C  4.07396  -1.04657   -0.109021   -0.0090156    0.981371   0.310014   
C  2.84999  -0.403981  -0.146685    0.106264     0.0791887 -0.494319   
C -3.24272  -0.579281   0.539085    0.354397    -0.567764  -0.207938   
C -4.43667   0.0923312  0.525221   -0.00956568   0.862588  -0.327335   
H -6.52344   3.47013   -1.44337     0.00527608   0.760342  -0.0238366  
H -7.02738   1.83945   -1.51379    -0.686879    -0.457829  -0.795994   
H -5.53152   2.3362    -2.34115     0.0992143   -0.196939   1.21879    
H -5.26568   3.53033    1.4641      0.571805    -0.141499   0.130482   
H -6.77472   3.63853    0.645922   -0.514021     0.421266  -0.000364132
H -6.56785   2.34809    1.79082     0.213757    -0.140098   0.150062   
H -3.3181    2.94328   -0.883562   -0.235501     0.633607  -0.51865    
H -1.29628   1.71504   -0.908836    0.679669     0.282803  -0.536247   
H -1.07206  -1.90114   -0.0397366   0.229541     0.396472   0.20224    
H  0.537746  0.704301   0.0339373   0.0727376   -0.122041   0.0388879  
H  0.85751  -3.04481    0.486813    0.0253442   -0.0583372  0.0472648  
H  3.0377   -4.1499     0.71273     0.0499175    0.306     -0.0624366  
H  5.00484  -0.502693  -0.262622   -0.278286    -0.104161  -0.032367   
H  2.78267   0.649515  -0.416262    0.171372    -0.264268   0.136305   
H -3.22191  -1.59595    0.947732    0.0913306    0.412356  -0.12857    
H -5.30649  -0.429444   0.883515   -0.231457     0.298979   0.158821   
36
Energy=-233.041433316 Properties=species:S:1:pos:R:3:forces:R:3
C  1.04682   -2.17759   4.78895   0.0356503  -0.136852    0.732755  
N  0.0452674 -1.15677   4.60636   0.414649    0.933713   -0.0176111 
C -0.874315  -0.847323  5.6841    0.996088    0.0458756  -0.00746622
C -0.383313  -0.914212  3.31683   0.158303    0.662696   -1.34832   
C -0.939648  -1.94321   2.56851  -0.184742    0.520382    0.295185  
C -1.297     -1.76391   1.26744  -0.447756    0.386325   -0.560299  
C -1.14413   -0.547832  0.615711  0.784366    0.853057    0.323927  
C -1.48012   -0.36712  -0.766547 -0.642735   -0.0126438  -1.1461    
C -1.54607    0.822733 -1.42145  -0.0459532  -0.255209    1.09505   
C -1.9516     1.13853  -2.76189   0.485782   -0.00869183 -0.642117  
C -2.16989    0.174665 -3.75265   0.0157377  -0.196664    0.209001  
C -2.39754    0.524295 -5.06734  -0.157799   -1.22524    -0.0907988 
C -2.43667    1.84167  -5.43109  -0.216793    0.607329   -0.0283032 
N -2.69479    2.22778  -6.79067   0.632406    0.494938   -1.00064   
O -3.82313    2.0789   -7.21308   0.332832   -0.0505997   0.0714158 
O -1.75349    2.69725  -7.4324   -1.02232    -0.456167    0.742889  
C -2.29849    2.83012  -4.47269   0.573702    0.57639     0.227239  
C -1.98421    2.48347  -3.17134  -0.467989    0.10188     0.283475  
C -0.552986   0.493775  1.36149   0.0549674   0.251783   -0.491557  
C -0.157366   0.32706   2.66244  -0.194479   -0.790527    0.332535  
H  0.627975  -3.16617   4.8278   -0.377871   -0.913148   -0.189978  
H  1.36788   -1.96646   5.79284   0.782892   -0.139984    0.604182  
H  1.95001   -2.24609   4.13398  -1.09547     0.811198    0.107541  
H -1.67456   -1.55965   5.83492  -0.482321   -0.31093    -0.325542  
H -0.288662  -0.871224  6.58569   0.281632    0.0940081   0.668202  
H -1.26706    0.165177  5.59199  -0.0679593  -0.135602   -0.323005  
H -1.23196   -2.84536   3.04292   0.161222   -0.710055    0.394407  
H -1.82704   -2.53621   0.774154 -0.232471   -0.727721   -0.530897  
H -1.75787   -1.29302  -1.29134   0.111317    0.422606    0.170579  
H -1.29894    1.69983  -0.824994 -0.0859964  -0.0612819  -0.202394  
H -2.14295   -0.867424 -3.47395   0.00612969 -0.0231424  -0.081887  
H -2.54109   -0.254208 -5.81723   0.0460299   0.22025     0.201853  
H -2.33828    3.87167  -4.78814  -0.0157075  -0.233347    0.205111  
H -1.85207    3.24945  -2.40789   0.0230085  -0.0995908  -0.335401  
H -0.355179   1.45637   0.876383 -0.070477   -0.454346    0.260398  
H  0.36472    1.14137   3.13312  -0.0878766  -0.0406891   0.396576  
36
Energy=-232.130809928 Properties=species:S:1:pos:R:3:forces:R:3
C -3.98713   1.97684  -4.41597   0.232838     0.218386   0.158335 
N -3.93782   0.586198 -4.04142  -0.685523    -0.446175  -0.632846 
C -5.04614  -0.267252 -4.42572  -0.0728953    0.674529  -0.462252 
C -3.22406   0.224731 -2.91657   1.38003     -0.166727   0.581221 
C -3.51688   0.813645 -1.69356  -0.104929    -0.600929  -0.427154 
C -2.78135   0.544919 -0.580273  0.519613    -0.558019   0.633016 
C -1.71093  -0.33884  -0.592366  0.199795     0.347097  -1.65046  
C -0.930976 -0.650539  0.568115  1.52591     -0.587528   2.23738  
C -0.139331  0.177598  1.30057  -1.12019      2.90854    0.239485 
C  0.533603  0.238322  2.63854   0.404852    -3.27626   -1.46225  
C  1.27944   1.18383   3.35132  -0.676383     0.381562  -1.00369  
C  2.15798   0.81324   4.34797  -0.103255     1.14239    0.166173 
C  2.30422  -0.50503   4.67978  -0.101591    -0.649932   0.468832 
N  3.19582  -0.922465  5.72623   0.311076     0.643536   0.852177 
O  3.92462  -1.8661    5.4979   -0.241869     0.052374   0.139529 
O  3.17641  -0.279384  6.7771    0.0434439   -0.580834  -1.06838  
C  1.53398  -1.4678    4.05171   0.000372686 -0.847508  -0.523779 
C  0.717622 -1.10964   2.99448   0.021216    -0.447104   1.37708  
C -1.39004  -0.918703 -1.83791   0.474476    -0.219789   0.565006 
C -2.09708  -0.639122 -2.97752  -0.795026     0.649409   0.0162829
H -4.51725   2.09494  -5.34293  -0.420964    -0.162495  -0.395896 
H -2.96068   2.19728  -4.64673   0.633164     0.643038   0.0170345
H -4.37543   2.7697   -3.73038   0.0724813   -0.824424   0.107917 
H -5.4451   -0.922999 -3.66324   0.386234    -0.210518   0.336009 
H -5.84666   0.403627 -4.68164  -0.69715      0.20013   -0.251694 
H -4.80309  -0.824915 -5.33006   0.104122    -0.323107   0.0112984
H -4.41141   1.37034  -1.57407  -0.485758     0.642641  -0.142676 
H -3.11368   0.920247  0.352144 -0.0776958    0.491817   0.773562 
H -0.978473 -1.72038   0.819187  0.0026441    0.311799   0.0581398
H -0.108958  1.21351   0.965761 -0.311289     0.150876  -0.72634  
H  1.16855   2.22672   3.09749   0.076611     0.118616  -0.0289712
H  2.7399    1.5753    4.86723  -0.182409    -0.228521  -0.153775 
H  1.66649  -2.51012   4.33793  -0.0756584    0.226028  -0.0727999
H  0.119209 -1.85759   2.47532   0.446379     0.127353   0.337244 
H -0.517557 -1.57741  -1.91488  -0.355479     0.237837   0.141352 
H -1.73559  -1.05233  -3.90261  -0.327198    -0.0380834 -0.214106 
36
Energy=-232.726703793 Properties=species:S:1:pos:R:3:forces:R:3
C -4.90647    0.270001    4.17034   -0.284308  -0.49892     0.750191  
N -4.59543   -0.938133    3.44901   -0.731874  -0.18221    -0.760664  
C -4.76924   -2.23352     4.07851   -0.541355   0.798816    0.477056  
C -3.69059   -0.855762    2.40983    0.136915   0.482594   -1.58527   
C -2.3997    -0.404783    2.65173   -0.387815  -0.578542   -0.0974021 
C -1.50552   -0.23118     1.64032    0.419873  -0.211035   -0.731092  
C -1.81878   -0.506135    0.316221  -1.23389    0.157711    0.330719  
C -0.900021  -0.349378   -0.771417   1.23345    0.0915261  -1.35245   
C -0.0607557  0.689586   -1.02674   -1.03199   -1.46477     1.44903   
C  0.900421   0.816639   -2.08928    0.56074    0.822478   -0.703303  
C  1.80622   -0.134788   -2.57158   -0.600775  -0.177734    0.502268  
C  2.73577    0.175193   -3.54232    0.375979  -1.01364     0.0868806 
C  2.77741    1.43279    -4.07715   -0.371095   0.478042   -0.328167  
N  3.72351    1.78207    -5.10042    0.319056  -0.248996   -1.33767   
O  4.78956    2.23816    -4.74088   -0.332425  -0.0816759  -0.13422   
O  3.399      1.57579    -6.27106    0.301785   0.272408    1.35625   
C  1.85402    2.38495    -3.68293   -0.0083915  0.719956    0.378408  
C  0.978772   2.104      -2.64975   -0.207079   0.00748591 -0.354227  
C -3.13751   -0.937229    0.0599271  0.379904   0.0475607  -0.634689  
C -4.06319   -1.08938     1.0583     0.299855   0.222856    0.884605  
H -4.04203    0.863325    4.40471    0.71507    0.40351    -0.145226  
H -5.23949   -0.129148    5.1112    -0.593391   0.348801    0.758839  
H -5.68105    0.981592    3.79204    0.386038  -0.959995   -0.368515  
H -4.0815    -3.01711     3.78944    0.112966   0.201574   -0.602337  
H -4.5977    -2.06687     5.12694    0.0762404 -0.233364    0.895622  
H -5.80228   -2.56636     3.97876   -0.113583  -0.277997   -0.198797  
H -2.0427    -0.328823    3.6473     0.0251304  0.319953    0.761969  
H -0.50052   -0.00355192  1.88297    0.805521   0.412772    0.12856   
H -0.957679  -1.18883    -1.47983    0.168385   0.443204    0.0497033 
H -0.0904225  1.50393    -0.30418    0.021952   0.0368215  -0.27617   
H  1.77889   -1.13048    -2.15661    0.0230251 -0.0608576   0.00130527
H  3.44138   -0.585214   -3.87833   -0.197049   0.210664    0.117192  
H  1.90599    3.37753    -4.1279    -0.152058  -0.232285    0.132412  
H  0.258304   2.84862    -2.31281    0.325121  -0.0966924  -0.140413  
H -3.45429   -1.11093    -0.974734   0.236893   0.0416634   0.373587  
H -5.07013   -1.33621     0.771307  -0.136818  -0.201681    0.316011  
36
Energy=-232.205261076 Properties=species:S:1:pos:R:3:forces:R:3
C -6.79959  -0.170033   -1.34295  -0.660125     0.388523  -0.347589  
N -5.85233   0.91538    -1.29111   0.0256355    0.375852   0.892058  
C -6.08187   2.13076    -2.04902  -0.902899    -0.58381    0.293282  
C -4.54319   0.601939   -0.985637  1.10593     -0.333585   1.1919    
C -3.84181  -0.290893   -1.78515  -0.0681983    0.716155   0.137488  
C -2.57874  -0.687889   -1.46944   0.903455     0.140937   0.292929  
C -1.91098  -0.218084   -0.346783 -1.03538      0.79017    0.845849  
C -0.601188 -0.665275    0.027892  2.6854      -0.387534   0.446664  
C  0.377396  0.110091    0.566582 -1.19276      1.45645   -0.483892  
C  1.78349   0.0972047   1.01401   0.162874    -3.04933   -0.00434085
C  2.86369   0.00856233  0.128777 -0.521722     0.185291  -0.151216  
C  4.09737  -0.456639    0.533868  0.46276      0.455104  -0.969774  
C  4.2991   -0.826157    1.83467  -0.0313462    0.238432   0.683107  
N  5.57651  -1.29919     2.29148   1.31704      0.328021   0.080045  
O  5.71443  -2.49876     2.41689  -0.0385557    0.357103   0.0786477 
O  6.45208  -0.458628    2.50385  -1.05719     -0.917009  -0.246712  
C  3.28071  -0.686948    2.76104  -0.319648    -0.263566   0.480207  
C  2.02007  -0.303839    2.34095  -0.0905374    0.69131    0.126126  
C -2.62836   0.667087    0.485333  0.638245    -0.145607   0.279677  
C -3.91136   1.05614     0.203707 -0.415781    -0.345075  -0.828463  
H -6.66665  -0.801276   -2.20206   0.317238    -0.680944  -0.658624  
H -7.71232   0.367697   -1.52521  -0.955872    -0.154771   0.17784   
H -6.95789  -0.854404   -0.473454  0.73815      1.0379    -0.245211  
H -5.29823   2.4321     -2.7314    0.534344    -0.135716   0.179586  
H -6.94047   1.92546    -2.66308  -0.552005     0.153334  -0.487897  
H -6.35846   2.95159    -1.38748   0.233166     0.232079   0.110846  
H -4.22439  -0.564743   -2.73543  -0.534871    -0.374862  -0.499008  
H -2.03918  -1.27201    -2.1683    0.406141    -0.71176   -0.44504   
H -0.3953   -1.72177    -0.198552  0.0798351    0.429097   0.0648816 
H  0.114228  1.15543     0.721957 -0.736385     0.244858  -0.124182  
H  2.71393   0.300233   -0.899255 -0.000493027 -0.0869664 -0.0760792 
H  4.91048  -0.533769   -0.188556 -0.239503     0.0157652  0.194701  
H  3.46893  -0.984108    3.79167  -0.161239     0.145983  -0.222063  
H  1.20128  -0.208314    3.05335   0.262653    -0.238286  -0.139332  
H -2.16918   1.02107     1.41533  -0.0953123   -0.184127  -0.407484  
H -4.41996   1.66232     0.932466 -0.263039     0.21058   -0.218924  
36
Energy=-232.736704563 Properties=species:S:1:pos:R:3:forces:R:3
C  4.5441     0.560308   0.521721  -0.27805     -0.352579  -0.0316922 
N  3.4752     1.51666    0.656914   1.00139      1.2789    -0.270571  
C  3.66859    2.60058    1.60123    0.440272    -0.686997   0.251165  
C  2.18233    1.13326    0.362132  -0.943329    -0.282455  -0.930116  
C  1.62217    0.0384835  1.0071     0.130926     0.757491   0.00292593
C  0.381996  -0.419848   0.683771  -1.11414      0.30607   -0.108198  
C -0.401513   0.181656  -0.291569   1.39829      0.722076  -0.0633448 
C -1.69631   -0.277973  -0.69797   -2.27767     -0.709675  -0.151476  
C -2.80711   -0.374229   0.0803964  2.16386      1.55727   -0.932343  
C -4.16845   -0.648875  -0.329661  -1.02608     -1.24992    0.415321  
C -5.09269    0.0699273 -1.09609    1.01778      0.235029   0.150972  
C -6.38974   -0.367185  -1.26657   -0.195585     0.989556  -0.454087  
C -6.79923   -1.54165   -0.69887   -0.0807698   -0.798607   0.0523304 
N -8.14033   -2.02729   -0.871304  -0.455214    -0.812146  -0.56469   
O -9.04582   -1.27461   -0.575863   0.145296    -0.146707  -0.133221  
O -8.28251   -3.1646    -1.32361    0.213442     1.15052    0.636251  
C -5.89989   -2.32152    0.0065722  0.167676    -0.374863   0.719585  
C -4.62513   -1.84493    0.252122  -0.202454    -0.396088  -0.334115  
C  0.173001   1.27674   -0.970762  -0.599361    -0.397883  -0.429361  
C  1.43136    1.73578   -0.683362   0.575844    -0.423478   0.753172  
H  5.4838     1.06647    0.399308   0.428201     0.50886    0.138671  
H  4.34467    0.0996953 -0.428812   0.0111742   -0.673184  -0.427533  
H  4.71861   -0.244865   1.27716   -0.555691     0.554275  -0.0150519 
H  2.9838     3.43649    1.5476    -0.15899     -0.0250701 -0.650536  
H  3.53058    2.17254    2.57804   -0.0197942   -0.0516036  1.11831   
H  4.70272    2.94113    1.55131   -0.0635825    0.190097  -0.203983  
H  2.0926    -0.368531   1.86583    0.624752    -0.419106   0.367304  
H -0.0525542 -1.1775     1.28198   -0.306931    -0.831219   0.292296  
H -1.74158   -0.59068   -1.75154   -0.240162     0.341452   0.333359  
H -2.67457   -0.088293   1.1229    -0.176821    -0.131806  -0.0597607 
H -4.77734    0.996863  -1.54962    0.000908356  0.0457837 -0.0661525 
H -7.08957    0.230171  -1.85173    0.193953    -0.165427   0.188146  
H -6.25043   -3.25484    0.444691   0.183231     0.175552  -0.151743  
H -3.91015   -2.43672    0.822778  -0.351242     0.117154  -0.0670321 
H -0.379457   1.75032   -1.79025    0.10937     -0.216275   0.373223  
H  1.83108    2.51742   -1.30504    0.239505     0.215006   0.251977  
36
Energy=-232.429020723 Properties=species:S:1:pos:R:3:forces:R:3
C -6.33186  -0.782523 -1.92213   -0.385318    0.103467  -0.389511  
N -5.4908   -1.85297  -1.44714    0.376561   -0.436258   0.368656  
C -6.09509  -3.07328  -0.947133  -0.554513    0.559491  -0.665879  
C -4.24876  -1.51515  -0.948509   1.53964     0.352003  -0.300328  
C -4.14777  -0.609161  0.0990077 -0.0134894  -0.755193  -0.191489  
C -2.93882  -0.18867   0.561883   1.04456    -0.172785   0.275991  
C -1.74019  -0.646158  0.0318077 -1.07632    -0.561699  -1.67726   
C -0.459173 -0.224777  0.515721   2.41543     1.06091    0.694633  
C  0.201062  0.933634  0.248931  -2.80652    -0.588403   1.27422   
C  1.38888   1.50191   0.883754   1.54242    -0.427278  -0.998072  
C  1.64262   2.37669   1.94615   -1.03656    -0.372866  -0.305252  
C  2.91073   2.85226   2.20731   -0.66655     0.54492    0.832195  
C  3.9662    2.45517   1.43425    0.748589   -0.385515  -0.301368  
N  5.29773   2.92595   1.69789    0.62492    -0.313248  -0.451145  
O  5.45385   3.642     2.66568    0.154669   -0.0208078 -0.162509  
O  6.19296   2.56097   0.93394   -0.802941    0.44866    0.795505  
C  3.77449   1.53523   0.418567   0.00633017 -0.148546  -0.9857    
C  2.49325   1.12412   0.099403   0.734237   -0.302189   0.363725  
C -1.83566  -1.5448   -1.05166    0.739729    0.305781   0.188572  
C -3.04146  -1.95772  -1.55398   -0.920268    0.339476   0.414187  
H -7.3296   -0.870197 -1.53348   -0.643941    0.0296422  0.514199  
H -6.41244  -1.02474  -2.9663    -0.279474    0.494574  -1.02156   
H -6.05314   0.295849 -1.82796    0.497053   -1.14921    0.299597  
H -5.79481  -3.39507   0.0412135  0.559959    0.0901492  0.14457   
H -7.14729  -2.86228  -0.878146  -0.751556   -0.139109   0.0755614 
H -5.98402  -3.88154  -1.66982    0.235741   -0.199323   0.0246489 
H -5.01101  -0.342297  0.653973  -0.746096    0.371168   0.0826666 
H -2.90772   0.40561   1.43743    0.083991    0.721373   0.581359  
H  0.026543 -0.999274  1.12734    0.015065    0.466376   0.00702951
H -0.324639  1.63367  -0.398927   0.0647589   0.031082   0.0155456 
H  0.815726  2.69351   2.56277   -0.0351336   0.0368237  0.0741007 
H  3.06798   3.55067   3.02981   -0.0199901  -0.201771  -0.256539  
H  4.6327    1.23197  -0.179297  -0.226777    0.0033138  0.17477   
H  2.32169   0.415589 -0.710292   0.206349    0.284556   0.163319  
H -0.920179 -1.89034  -1.54515   -0.295816    0.152845   0.300601  
H -3.02971  -2.57349  -2.43597   -0.328734   -0.222405   0.0409594 
36
Energy=-232.586285955 Properties=species:S:1:pos:R:3:forces:R:3
C -1.89977     3.94913   -3.94657   -0.0760107  0.558508   -0.122762 
N -1.0326      2.8017    -4.04713    0.779205  -0.00175263 -0.0273814
C -0.604092    2.36429   -5.36192   -0.916354   0.391779    0.0110619
C -1.07807     1.87274   -3.02715    0.563634  -0.405184    1.24351  
C -2.28425     1.27057   -2.69421    0.610223  -0.0590763  -0.354579 
C -2.3848      0.413209  -1.64186    0.401879  -0.936972    0.423823 
C -1.29485     0.0767547 -0.85079    1.18214    1.35812    -0.633177 
C -1.40311    -0.823276   0.259546   0.0418242 -1.34381     1.87869  
C -1.05441    -0.582859   1.55168   -1.61723    0.938707   -2.23341  
C -1.28787    -1.41042    2.72152    1.18818   -0.782514    0.908852 
C -2.42122    -1.71126    3.48527    0.017679   0.564309   -0.910134 
C -2.33925    -2.45794    4.64208   -1.09595    0.312325    0.11601  
C -1.13258    -2.94543    5.06117    0.661725  -0.566095    0.115667 
N -1.02212    -3.73691    6.2551     0.388558  -0.847115    0.0836752
O -1.72056    -3.42195    7.19675    0.0833135 -0.130156   -0.107072 
O -0.241385   -4.69004    6.23872   -0.692569   1.06073     0.0423238
C  0.00304816 -2.73436    4.29929    0.814959   0.342259   -0.0498345
C -0.0605301  -1.91462    3.18734    0.0727591 -0.633302    0.114267 
C -0.0725467   0.707105  -1.16576   -0.0772141 -0.250004    0.825051 
C  0.0449573   1.59671   -2.20092   -0.806657   0.229301   -0.610615 
H -2.32884     4.19306   -4.90084   -0.453995  -0.0678719  -0.611595 
H -1.19385     4.73418   -3.74454    0.0457781  1.09518     0.447655 
H -2.73125     4.01879   -3.20277    0.891279  -0.819383   -0.342798 
H  0.352323    1.86344   -5.43239    0.349168   0.276512    0.528725 
H -1.33364     1.64847   -5.69625   -0.524966  -0.704843   -0.657177 
H -0.653334    3.2074    -6.05085    0.316693   0.0171925   0.0847423
H -3.11638     1.35489   -3.346     -0.619698   0.440851   -0.368373 
H -3.29169    -0.114136  -1.49986   -0.832242  -0.278473    0.321538 
H -1.74721    -1.82607   -0.0334544 -0.198938   0.355476    0.393371 
H -0.681641    0.419586   1.75731    0.0516612 -0.144352    0.128772 
H -3.37799    -1.3324     3.16062   -0.0815909 -0.0163207  -0.0143884
H -3.23995    -2.6539     5.22461    0.276686   0.0570964  -0.144132 
H  0.950827   -3.13743    4.65309   -0.223382   0.0518718  -0.173814 
H  0.827919   -1.7212     2.58709   -0.165457  -0.0607129   0.333351 
H  0.805108    0.522092  -0.536044  -0.387299  -0.0578204  -0.229158 
H  0.987868    2.10043   -2.32092    0.0322081  0.0555527  -0.410688 
36
Energy=-232.944535438 Properties=species:S:1:pos:R:3:forces:R:3
C -6.00465   2.68908    -0.869682  -0.805273    0.0763248   0.193208 
N -5.91052   1.25924    -0.715238  -0.420438   -0.223912   -0.942524 
C -7.06235   0.495291   -0.27544   -0.0301111   0.711      -0.706723 
C -4.66451   0.721225   -0.463429   1.50536    -0.49624    -0.648193 
C -3.95514   1.11818     0.662414  -0.525103   -0.563767   -0.319475 
C -2.69094   0.673335    0.900206   0.705617   -0.755038    0.0144275
C -2.04148  -0.209746    0.0485272 -1.29494     0.643271   -1.11512  
C -0.716606 -0.698499    0.290573   2.13575    -0.796909    0.345853 
C  0.466801 -0.0701571   0.0587562 -2.06422    -0.100326    0.316357 
C  1.80058  -0.551371    0.283559   0.906947    0.168461   -0.0217325
C  2.2163   -1.42928     1.29091   -0.475575   -0.0431509  -0.0115434
C  3.54714  -1.7384      1.48013   -0.667885   -0.681589    0.974046 
C  4.50053  -1.20151     0.660302   0.74597     0.0965794  -0.621906 
N  5.89088  -1.52143     0.829633   0.422044    0.283721   -0.585192 
O  6.18176  -2.27985     1.73181    0.171834    0.0889886  -0.073882 
O  6.6921   -1.01721     0.0409146 -0.649729   -0.502211    0.817545 
C  4.12913  -0.386006   -0.394055  -0.169171    0.931972   -0.391227 
C  2.80689  -0.00548909 -0.533096   0.129751   -0.236964   -0.398493 
C -2.74551  -0.594598   -1.11199    0.848978   -0.26254     0.0471335
C -4.00649  -0.135294   -1.38724   -0.463121    0.703651    0.687543 
H -5.57202   3.23504    -0.05177    0.575898    0.33458     0.588743 
H -7.06556   2.83604    -0.778528  -0.579772    0.746908   -0.308135 
H -5.65474   3.19473    -1.80313   -0.0122382  -1.10184     0.343614 
H -7.06145   0.18575     0.761253   0.440218   -0.242216    0.372971 
H -7.9034    1.15693    -0.381664  -0.653811    0.144585   -0.0711921
H -7.24557  -0.353175   -0.93455    0.201874   -0.223611    0.0861758
H -4.44302   1.65966     1.43258   -0.363802    0.662826    0.322397 
H -2.23614   0.904391    1.82783    0.538505    0.37781     0.646413 
H -0.719226 -1.73632     0.654941   0.260309    0.290323   -0.120974 
H  0.390167  0.939355   -0.342675   0.133908   -0.166333   -0.0450472
H  1.47026  -1.85935     1.94115   -0.00392029 -0.028753    0.0581979
H  3.83713  -2.40881     2.28973   -0.0311572   0.213469   -0.236003 
H  4.90777   0.0248615  -1.03502   -0.255139   -0.138366    0.101392 
H  2.4996    0.652142   -1.34559    0.234832   -0.109705    0.240454 
H -2.2556   -1.24316    -1.84711   -0.113042    0.202401    0.38531  
H -4.43988  -0.405228   -2.33408   -0.379359   -0.00339684  0.0755819
36
Energy=-233.332019813 Properties=species:S:1:pos:R:3:forces:R:3
C -2.80994  -4.01171   3.82661   0.624818    0.153596   -0.0553456
N -1.51635  -3.49054   3.39531  -0.378188   -1.51337     2.15113  
C -0.380775 -3.98632   4.12645   0.0889991  -0.0474876  -0.973331 
C -1.43496  -2.58807   2.38833   0.0401108   0.819472   -0.796952 
C -2.03728  -1.33396   2.48146   0.730054    0.58629    -1.19878  
C -1.90297  -0.357854  1.4828   -0.844242   -0.644238    1.38637  
C -1.24933  -0.673857  0.317345  0.69644    -0.567666   -0.621089 
C -1.01973   0.215977 -0.792303 -0.266131   -0.101285    0.480937 
C -1.15201   1.54306  -0.740668 -0.00721875  0.486729   -1.1565   
C -0.967879  2.42495  -1.9079   -0.217627    0.00886469  1.03581  
C -0.626304  2.00142  -3.19602   0.00417616  0.410622   -0.278548 
C -0.609219  2.8995   -4.25702   0.258395   -0.334876   -0.0688247
C -0.911797  4.23792  -4.03724  -0.0403259   0.15813     1.35009  
N -0.8626    5.20866  -5.0669   -0.352157   -1.09006    -0.116787 
O -0.846498  4.79427  -6.20256   0.172301    0.00454159 -0.745612 
O -0.887696  6.3607   -4.74178   0.0930137   1.32223     0.0568562
C -1.20012   4.70082  -2.73667   0.494891   -0.257486    0.252207 
C -1.18184   3.79517  -1.68556  -0.300809    0.412571   -0.907573 
C -0.662485 -1.9484    0.221082  0.744675   -0.248246   -0.532729 
C -0.721635 -2.88096   1.22659   0.148776    0.233662   -0.180909 
H -3.02186  -4.85253   3.18157  -0.351103   -0.587673   -0.107828 
H -3.49033  -3.22766   3.58347  -0.980369    0.331061    0.257629 
H -2.88933  -4.35674   4.88479   0.359835    0.637999   -0.758924 
H -0.380532 -5.06759   4.26118  -0.0131378  -0.126957   -0.364604 
H  0.492568 -3.6377    3.60743   0.642176   -0.229376   -0.324785 
H -0.316342 -3.56091   5.09864  -0.231438    0.536889    1.14605  
H -2.42736  -1.06879   3.41495  -0.855815    0.356481    1.00674  
H -2.37113   0.606273  1.65559   0.172187   -0.148153   -0.111961 
H -0.712235 -0.283851 -1.68147   0.261459   -0.107507   -0.492546 
H -1.517     1.98201   0.174303  0.190342    0.282241   -0.0679768
H -0.337737  0.980056 -3.36278  -0.0866236  -0.128085   -0.105187 
H -0.30711   2.5953   -5.26572  -0.225541    0.0604528   0.482007 
H -1.33438   5.77397  -2.54558  -0.0545085  -0.637357   -0.24363  
H -1.38902   4.16152  -0.700375 -0.0482636  -0.0289884   0.292223 
H -0.03974  -2.17094  -0.664793 -0.54849     0.0867298   0.452902 
H -0.217628 -3.82913   1.15626   0.0793395  -0.0897489  -0.140521 
36
Energy=-230.543491202 Properties=species:S:1:pos:R:3:forces:R:3
C -6.18146   3.23175   -0.205181   0.554547  -0.954482  -0.0374413 
N -5.25032   2.47626   -1.04033   -1.68663    1.49937   -0.249061  
C -5.45296   2.56849   -2.46176    0.889612   0.108104   0.405191  
C -4.24283   1.77347   -0.469245   1.21605   -0.678111   0.636744  
C -4.49368   0.687948   0.369188   1.48483   -0.077389  -0.00216583
C -3.46606  -0.0986359  0.910864  -0.576593  -0.0504686  0.39924   
C -2.15896   0.268291   0.70529    3.51455    0.898743  -3.94166   
C -0.764989 -0.46494    0.57724   -1.97331   -0.838849   3.25371   
C  0.385618 -0.571357  -0.0906676 -0.647729  -1.42651   -3.09384   
C  1.53375  -1.59637    0.0153025 -1.3225     1.73564    2.64672   
C  2.34501  -2.41903   -0.772359  -0.566575   0.527214  -0.0248312 
C  3.48986  -3.00324   -0.242676  -0.201618  -0.314262   0.0447974 
C  3.82453  -2.78945    1.08906   -1.03416    0.826114   0.161478  
N  4.96731  -3.38412    1.67756   -0.261008   0.567109   0.368618  
O  5.56594  -2.72186    2.49289    0.351434   0.143409   0.286507  
O  5.21363  -4.51684    1.37789    0.500686  -1.09639   -0.435465  
C  2.9899   -2.01324    1.91958   -0.0854748 -0.395193   0.0394785 
C  1.83519  -1.46401    1.38071    1.86215   -0.870632   0.550623  
C -1.91329   1.37738   -0.123964  -0.0473208  1.12173   -0.888702  
C -2.91214   2.10437   -0.722304   0.246361   0.107564   0.202028  
H -6.33999   2.61311    0.666673  -0.197742   0.0946357  0.549191  
H -7.07048   3.20971   -0.793352  -0.968833   0.632846  -0.035254  
H -5.90288   4.25532    0.140917   0.145826  -0.612975  -0.638065  
H -5.18943   3.5373    -2.88515    0.328248   0.145234  -0.0908329 
H -4.90022   1.76243   -2.90717    0.573771  -0.124919  -0.4209    
H -6.46757   2.39009   -2.72446   -1.18023   -0.131536   0.00768018
H -5.48316   0.352948   0.419972  -1.19837   -0.359731   0.500229  
H -3.75243  -0.950147   1.52036    0.181051  -0.0516841 -0.2063    
H -0.896207 -0.89598    1.54263    1.16262   -1.75312    0.838119  
H  0.435936 -0.157206  -1.08516   -0.140427   0.603284  -0.368325  
H  2.06266  -2.63312   -1.78661    0.0461815  0.0994949 -0.269049  
H  4.11729  -3.68142   -0.832317  -0.338491   0.419126   0.165127  
H  3.19656  -1.9318     2.99515    0.0996123  0.0191614 -0.645869  
H  1.20235  -0.887824   2.0251    -0.0419863  0.0600971  0.103571  
H -0.865108  1.61149   -0.385911  -0.794164   0.0251406  0.264727  
H -2.70194   2.9143    -1.39893    0.105622   0.10223   -0.0760132 
36
Energy=-230.697198494 Properties=species:S:1:pos:R:3:forces:R:3
C -2.90837    3.33066   4.43497  -0.88027   -0.510243   -0.20646   
N -3.59547    2.59576   3.37658  -0.399435   1.46893     2.31372   
C -5.00519    2.84724   3.23629   0.383762   0.115743   -0.545893  
C -2.90057    1.70502   2.62908   0.504489  -1.14582    -0.799629  
C -2.28978    0.590244  3.20221   0.0699941 -0.363977   -1.50952   
C -1.62929   -0.383065  2.43765   0.409069  -0.162296    0.295678  
C -1.47631   -0.187515  1.08718  -0.26811    2.1409     -4.46327   
C -1.0806    -0.731468 -0.359338  1.96199   -3.01749     3.30372   
C -0.131516  -0.383173 -1.23069   1.02984    0.876505    0.194409  
C  0.696102  -1.09888  -2.27176  -2.27312   -1.04341     0.0316998 
C  1.77017   -1.9562   -2.0135   -0.173817   0.0569708  -0.163942  
C  2.17019   -2.89631  -2.95622   0.521396   0.277272   -0.0899524 
C  1.51421   -2.97446  -4.17885  -0.968545   1.19257     0.0348503 
N  1.89811   -3.87566  -5.20135   0.442613  -0.286035    0.995626  
O  3.00777   -4.34684  -5.11004   0.556623  -0.299655   -0.22313   
O  1.09223   -4.13971  -6.04656  -0.581277  -0.224877   -0.981142  
C  0.467764  -2.08046  -4.48643   0.49566    0.439324    0.00119834
C  0.103366  -1.12871  -3.54475   0.337366  -0.780071   -0.342151  
C -2.07643    0.950324  0.518604 -1.12972    1.40167     0.068403  
C -2.79249    1.86631   1.24829  -0.141084   0.055349   -0.0330834 
H -3.38256    4.30175   4.44528   0.0150309  0.42365     0.288039  
H -1.9119     3.45216   4.0757    0.916857   0.0401214   0.306401  
H -2.96045    2.90746   5.46613   0.110806  -0.0191969  -0.657383  
H -5.39355    3.60184   3.91969   0.408339   0.0942486  -0.202923  
H -5.15427    3.11167   2.206    -0.530811   0.608531   -0.597996  
H -5.5906     1.97281   3.38775  -0.516357  -1.11504     0.379372  
H -2.514      0.395965  4.20514   0.158685  -0.21328     1.29826   
H -1.21748   -1.24012   2.96151  -0.0419929  0.00186166 -0.204016  
H -1.42527   -1.73606  -0.275686  0.0186602 -1.17745    -0.828404  
H  0.135212   0.659368 -1.3016    0.279571   0.549136    0.59016   
H  2.3168    -1.86423  -1.09318  -0.0918299 -0.141729    0.269645  
H  3.03326   -3.5507   -2.78837  -0.469063   0.270918    0.0330381 
H  0.0211462 -2.07146  -5.48975   0.206797  -0.198872    0.608119  
H -0.683665  -0.446487 -3.7955   -0.238385   0.185844    0.0841449 
H -2.05506    1.05728  -0.581493 -0.106753   0.384403    0.910253  
H -3.29207    2.69972   0.785866 -0.016966   0.115497   -0.157845  
36
Energy=-230.494999301 Properties=species:S:1:pos:R:3:forces:R:3
C -5.88222  -3.17845   1.07685    1.04482    -0.265079   -0.269921 
N -4.96261  -3.04057  -0.0506343 -1.99639     0.0247504   0.321918 
C -5.36212  -3.60441  -1.31301    0.213727    0.422071    0.18043  
C -3.79757  -2.36929   0.11414    1.39106     0.849743    0.140826 
C -2.8045   -2.83133   0.97704    0.791896    1.07665    -0.840123 
C -1.56215  -2.19261   1.10639    0.0819572  -0.10499     0.501716 
C -1.3437   -1.00748   0.448244  -0.60217     4.04052    -2.52122  
C -0.354389  0.139771 -0.0583447  1.81144    -2.53429     3.61816  
C -0.290577  1.45563   0.1556    -1.04407     0.933872   -2.59027  
C  0.832632  2.42476  -0.228146   0.297701   -1.96131     1.42186  
C  1.1136    3.46632  -1.11783   -0.452497   -0.531938    0.320399 
C  2.2753    4.21835  -0.98573    0.15818     0.0991029  -0.0391663
C  3.18162   3.92214   0.0252496 -0.903127   -1.14714     0.623282 
N  4.39212   4.63534   0.204219   0.247979   -0.392575   -0.615571 
O  5.39919   3.96655   0.219622   0.43888    -0.132338    0.299544 
O  4.34377   5.83033   0.260755  -0.00226895  1.07168     0.0943321
C  2.94995   2.83822   0.897209   0.273797   -0.163911   -0.490276 
C  1.79996   2.07997   0.730039   1.28795     1.24782     0.114983 
C -2.35814  -0.535606 -0.40402   -1.44079    -0.189048   -0.949506 
C -3.5455   -1.19675  -0.597112   0.0252322  -0.0386875  -0.0899622
H -5.29424  -3.65307   1.8495    -0.10462    -0.111965    0.725361 
H -6.58228  -3.89265   0.707246  -0.963777   -0.259744    0.327332 
H -6.36213  -2.27065   1.51353    0.39752    -0.33499    -0.7759   
H -5.11243  -3.00131  -2.18549    0.352142    0.00069588  0.116669 
H -4.93505  -4.58884  -1.35932    0.560544   -0.664075   -0.565169 
H -6.41421  -3.75476  -1.34097   -1.03888     0.108577    0.0136709
H -2.93827  -3.78845   1.37692   -0.107806   -0.991777    0.878365 
H -0.831369 -2.64372   1.77049    0.044311    0.135045   -0.143112 
H  0.520704 -0.44676  -0.21705    1.22164     0.267318   -0.758928 
H -1.21641   1.99931   0.257155  -0.307808    0.0703671   0.61856  
H  0.444762  3.66511  -1.93477   -0.187476    0.13348    -0.0856755
H  2.53205   5.01312  -1.69546   -0.294877   -0.345092    0.334121 
H  3.7144    2.53816   1.62644   -0.41528     0.349451   -0.351863 
H  1.64203   1.25089   1.3899    -0.0560048  -0.139297    0.111753 
H -2.14742   0.355825 -1.02294   -0.648801   -0.670126    0.421609 
H -4.28537  -0.849006 -1.29686   -0.0741259   0.147232   -0.0982308
36
Energy=-231.177279805 Properties=species:S:1:pos:R:3:forces:R:3
C  3.35999   3.54503   -1.24185    0.213651  -0.905071   -0.878775 
N  3.04581   2.14122   -0.984129   0.288554   0.640083   -0.80583  
C  4.12166   1.18731   -0.915549  -0.15162    0.700504    0.0894735
C  1.74479   1.78969   -0.846754  -1.49016   -0.542275    0.158486 
C  0.83433   1.93726   -1.89248   -1.00649   -0.600407    0.968416 
C -0.498811  1.51111   -1.79623    0.115992   0.533402   -0.500325 
C -0.966086  1.03015   -0.598009   0.841291  -4.13846     3.41936  
C -2.04914  -0.0136329 -0.101538  -0.7157     3.39348    -2.81743  
C -2.35053  -0.985109   0.762592   0.325744   0.566267   -0.754252 
C -3.71823  -1.50516    0.944973   0.663478  -0.216626    0.257637 
C -4.8473   -1.10554    0.223294  -0.125301  -0.253211    0.27566  
C -6.06568  -1.75211    0.396625  -0.265184   0.153214    0.110097 
C -6.17442  -2.79231    1.31172    1.76597    0.104844    0.432879 
N -7.38775  -3.47818    1.5628    -0.72533    0.663656   -0.0732769
O -8.13641  -2.9487     2.35075   -0.25378   -0.0255318   0.3228   
O -7.61103  -4.48266    0.95067   -0.107507  -0.866613   -0.319057 
C -5.06534  -3.17342    2.09503   -0.262976   0.46908     0.050555 
C -3.86592  -2.49556    1.92987   -0.652465  -0.378015   -0.417889 
C -0.047467  0.904057   0.459507   1.22765   -0.0130938   0.897328 
C  1.27764   1.24469    0.348657  -0.252953   0.094923    0.220647 
H  4.12344   3.49443   -2.00511    0.372046   0.602168   -0.489642 
H  3.81718   3.87556   -0.337132   0.185042   0.993262    0.677785 
H  2.55072   4.2225    -1.60409    0.36591   -0.992432    0.588995 
H  4.00607   0.297977  -1.53443   -0.217674   0.233176   -0.360975 
H  5.00929   1.74195   -1.15662    0.58139   -0.0774653  -0.454344 
H  4.26794   0.845168   0.0803541  0.0434508 -0.472388    1.19918  
H  1.22968   2.19268   -2.82647    0.232525   0.676622   -1.1431   
H -1.1284    1.62679   -2.67304    0.0034765 -0.265839    0.108672 
H -2.80015   0.490997  -0.66397   -2.0569    -0.635715   -0.175571 
H -1.53921  -1.49101    1.26148   -0.143706  -0.13829     0.376328 
H -4.78395  -0.266652  -0.444918   0.0109006 -0.0163441  -0.201334 
H -6.97055  -1.42909   -0.130788   0.522121  -0.120781    0.112058 
H -5.17786  -3.92139    2.89132    0.0476331  0.317814   -0.562343 
H -3.03459  -2.78517    2.5404     0.274251   0.00194044  0.0984947
H -0.386993  0.413926   1.39042    0.326581   0.560661   -0.573694 
H  1.97668   1.08729    1.15149    0.0200846 -0.0465399   0.162978 
36
Energy=-231.945064374 Properties=species:S:1:pos:R:3:forces:R:3
C  3.53657    0.394313   3.59485   -0.606504    0.0771333  -0.0684972 
N  2.10418    0.11274    3.58532    1.52851    -0.244258    2.44535   
C  1.52197   -0.236411   4.85405   -0.428676    0.251575   -0.476705  
C  1.38978    0.173173   2.43595   -0.552647    0.0281236  -1.20716   
C  1.66826   -0.66662    1.35824   -1.08456     0.676746   -0.580562  
C  0.89452   -0.672036   0.188012   0.959616   -0.176301    0.226278  
C -0.108682   0.253911   0.0410074 -3.50242    -0.433382    2.06339   
C -1.39253    0.182749  -0.797035   2.59322     0.161089   -1.08935   
C -2.69351   -0.114456  -0.77597    1.01108     0.00449797 -0.0328537 
C -3.55702   -0.0486239 -1.96936   -0.158539   -0.0571756   0.711138  
C -3.13892    0.294383  -3.25888   -0.382011   -0.0550912  -0.0758437 
C -4.01266    0.20187   -4.33618    0.112544    0.131372   -0.13956   
C -5.32303   -0.213544  -4.13225    0.189701    0.0423572   1.45611   
N -6.26429   -0.278692  -5.18813    0.474423   -0.645212   -0.259061  
O -5.96498   -0.947869  -6.14955    0.120666   -0.0209806  -0.50392   
O -7.30552    0.290039  -5.02714   -1.00319     0.499848    0.0565658 
C -5.78534   -0.506727  -2.83256    0.0795086   0.611915   -0.0725219 
C -4.90702   -0.378601  -1.76603   -0.145685   -0.360712   -0.831692  
C -0.370365   1.11268    1.12366   -0.62098     0.515069    0.555777  
C  0.330902   1.07059    2.30293    0.057725    0.221598   -0.270096  
H  3.63543    1.45753    3.42822    0.428484    0.586337    0.03409   
H  3.89081   -0.111746   2.72582    1.03945    -0.372871   -0.438947  
H  4.10068    0.133814   4.52168   -0.803224   -0.11979    -0.805317  
H  0.833704   0.50732    5.2546    -0.330079    0.0413063  -0.0982757 
H  1.06005   -1.19826    4.73112   -0.821386   -0.475713    0.129978  
H  2.27407   -0.379966   5.59163    0.805239    0.0618924   0.474036  
H  2.35274   -1.43867    1.52947    1.08324    -0.811263   -0.113285  
H  1.15699   -1.38743   -0.585223  -0.300589    0.0309727   0.100041  
H -0.914301   0.550311  -1.67521   -0.714042    0.311404   -1.68882   
H -3.10477   -0.53144    0.129597  -0.308538    0.0745184   0.0213472 
H -2.14413    0.668827  -3.41521    0.148933   -0.0804675  -0.0775761 
H -3.71569    0.502482  -5.34748   -0.00849648 -0.215576    0.498641  
H -6.84598   -0.731532  -2.65733    0.620506    0.0151593  -0.212911  
H -5.27386   -0.590916  -0.782118   0.0214388  -0.0474869   0.288672  
H -1.24665    1.78344    1.05811    0.598983   -0.369055   -0.0217663 
H  0.0780223  1.69744    3.14025   -0.101693    0.142423    0.00330496
36
Energy=-231.044566801 Properties=species:S:1:pos:R:3:forces:R:3
C -6.95301  -0.984862   0.908172   0.0304203  1.24143   -0.246377  
N -5.92045   0.0132371  1.17689   -1.40201    0.158254  -0.683397  
C -6.2874    1.23196    1.8493    -0.0534829 -0.488063  -0.166459  
C -4.65994  -0.230982   0.744968   1.52534   -0.240507  -0.587071  
C -4.36798  -0.375981  -0.610758   1.36632   -0.156      0.507284  
C -3.05969  -0.554961  -1.08454   -0.760156  -0.288374  -0.33911   
C -2.03332  -0.704426  -0.184743   1.52011    3.07284    2.732     
C -0.533035 -0.385395  -0.322495  -0.719032  -1.94456   -1.67335   
C  0.429469  0.499294  -0.0537269 -1.46055    1.92335   -2.2284    
C  1.79796   0.606171  -0.724878  -0.401034  -2.07066    1.74921   
C  2.46973   1.35865   -1.69329   -0.663515  -0.169744   0.444676  
C  3.8349    1.19473   -1.89819    0.137712  -0.0293671 -0.0871043 
C  4.54046   0.258775  -1.1516    -1.20047   -0.417077   0.873296  
N  5.92757   0.0297175 -1.32335   -0.302056  -0.419269  -0.552388  
O  6.26093  -1.12745   -1.43075    0.343997  -0.411448   0.201604  
O  6.65155   0.978845  -1.41577    0.72343    0.848408  -0.0521407 
C  3.87401  -0.554496  -0.211754  -0.0320901 -0.265329  -0.513324  
C  2.50562  -0.397671  -0.0435249  1.82144    0.155408  -0.277481  
C -2.33818  -0.578605   1.18249    0.0842876  0.238403   0.94599   
C -3.6034   -0.324142   1.65012    0.15171   -0.308368  -0.00932416
H -7.87386  -0.465522   1.13243   -0.586724  -0.229556  -0.124952  
H -6.80305  -1.73112    1.65477   -0.142437  -1.14883    0.208901  
H -7.03035  -1.39917   -0.125007   0.490737   0.357148   0.745073  
H -5.77909   2.13296    1.50708   -0.0108245 -0.188385  -0.44525   
H -7.35498   1.30263    1.75486   -0.499998   0.59085   -0.217762  
H -6.10357   1.1599     2.89395    0.365406  -0.059269   1.31295   
H -5.13462  -0.144147  -1.28337   -0.912389  -0.115138  -0.978335  
H -2.91803  -0.617737  -2.15904    0.184711   0.186598   0.167402  
H -0.324193 -1.31609   -0.79704    1.71771   -0.548401  -1.01538   
H  0.144083  1.44425    0.380641  -0.160948   0.256805   0.341305  
H  1.92051   2.04418   -2.31188   -0.0801991  0.232703  -0.0229472 
H  4.37177   1.74691   -2.67804   -0.35893   -0.132905   0.415112  
H  4.40937  -1.36504    0.300685  -0.146164   0.583789  -0.241164  
H  2.00846  -1.03073    0.663438  -0.11854   -0.10295    0.13226   
H -1.50276  -0.584949   1.90647   -0.537614  -0.0925105 -0.461594  
H -3.80607  -0.174674   2.69634    0.0858289 -0.0192714  0.146244  
36
Energy=-231.32818642 Properties=species:S:1:pos:R:3:forces:R:3
C  3.06361  -0.939454  -3.60171   0.606071  -0.046479    0.993253 
N  2.93278   0.0542072 -2.53779   0.500518  -1.09429    -0.700888 
C  3.93949   1.07954   -2.45972  -0.663934  -0.0616067  -0.554291 
C  1.88704  -0.0500538 -1.68303  -1.11873   -0.0140562   1.22439  
C  1.7429   -1.14848   -0.836309 -0.975137   1.02065     0.694224 
C  0.709479 -1.24115    0.107926 -0.147697  -0.592791   -0.183789 
C -0.265161 -0.274327   0.135042 -2.21236    3.0162     -1.31931  
C -1.596     0.245324   0.754986  1.03045   -3.81245     1.82416  
C -2.81751  -0.22153    0.487967 -0.457737  -0.820447   -0.0935312
C -4.05701  -0.286598   1.31754   0.573671   1.78566    -0.017565 
C -4.09236  -0.787935   2.62242  -0.219479   0.208254   -0.100073 
C -5.16237  -0.503451   3.46308  -0.181081  -0.282034    0.162905 
C -6.22161   0.267861   3.00014   0.59675    0.27412    -1.36903  
N -7.3497    0.578938   3.79805  -0.125221  -0.65804    -0.213259 
O -8.42693   0.358379   3.29543  -0.505023   0.216692   -0.156158 
O -7.16424   0.967505   4.91526   0.112254   0.395227    1.04437  
C -6.23758   0.7341     1.66926  -0.114913  -0.769124   -0.0987199
C -5.17526   0.413693   0.836063 -0.379976   0.139911    0.674367 
C -0.125415  0.820377  -0.736849  0.772503   0.971736   -0.586155 
C  0.926123  0.957593  -1.60844   0.0287956  0.129161    0.0492137
H  3.97463  -1.46212   -3.34709   0.498233  -0.770727   -0.373713 
H  3.25193  -0.348216  -4.46875  -0.109025  -0.00133556 -1.14293  
H  2.25728  -1.69697   -3.74695   0.369169   1.1265      0.43465  
H  4.94815   0.746216  -2.7022   -0.181931  -0.264687   -0.267159 
H  3.59829   1.86163   -3.11207   0.455641   0.829573   -0.787645 
H  3.99192   1.52342   -1.4951   -0.162893   0.0440268   1.07154  
H  2.5497   -1.81222   -0.78711   0.723369  -1.10315    -0.0551791
H  0.696284 -2.11253    0.755295 -0.12111    0.18312     0.0300333
H -1.35641   0.687566   1.69414  -0.263716   0.470739    0.707268 
H -3.00826  -0.609777  -0.499929  0.210238  -0.417665   -0.261004 
H -3.30382  -1.43025    2.96867   0.23498    0.0760464   0.0931414
H -5.22701  -0.918374   4.47547   0.174149   0.236862   -0.449512 
H -7.12097   1.25191    1.27216   0.532569  -0.169079    0.366363 
H -5.20551   0.762085  -0.176575  0.154767   0.10075    -0.266585 
H -0.842147  1.65688   -0.643727  0.443813  -0.4959     -0.30114  
H  1.04509   1.83029   -2.22668  -0.077979   0.148647   -0.0722509
36
Energy=-231.019754957 Properties=species:S:1:pos:R:3:forces:R:3
C -1.8245     2.08386    5.53764   0.892549   -0.625461  -0.00669067
N -1.20182    0.998296   4.78499  -0.0617208   0.788357   2.04564   
C -0.414612   0.0399201  5.51466  -0.138635    0.0794617 -0.5347    
C -1.36691    0.947577   3.44139  -0.00760438 -0.0536662 -1.48253   
C -0.917243   1.97375    2.61132  -0.523779   -0.834833  -0.981442  
C -1.01115    1.90737    1.21314  -0.0267538   0.712189   0.558741  
C -1.66616    0.849301   0.632755  1.64616    -3.96874   -0.082059  
C -1.49147    0.218848  -0.759531 -0.90552     2.30668   -0.741032  
C -0.921499  -0.771368  -1.44941   2.62662    -1.83153    0.449971  
C -0.649906  -1.16555   -2.92302  -2.84569     2.62035    1.10654   
C -0.443012  -2.35532   -3.62797  -0.00658951  0.2183     0.480301  
C -0.737005  -2.43675   -4.98424   0.534293   -0.0226962 -0.0359582 
C -1.22045   -1.32097   -5.65696   0.091437    1.09964    0.982971  
N -1.49514   -1.32131   -7.04604   0.0289126  -1.02119    0.50036   
O -1.09984   -2.27803   -7.67064   0.198163   -0.356613  -0.594039  
O -2.13098   -0.408979  -7.4898   -0.471668    0.864035  -0.676611  
C -1.3801    -0.0932889 -4.98154   0.653426    0.109927   0.0249378 
C -1.05191   -0.02361   -3.63513  -0.378704   -0.243465  -1.89077   
C -2.13653   -0.172101   1.4775   -0.22944    -0.943514   0.261338  
C -1.97793   -0.152539   2.84084  -0.286497    0.0946907 -0.198656  
H -1.98753    1.67051    6.5228   -0.170407    0.200892   0.431089  
H -2.77501    2.22293    5.07508  -0.667475    0.715653  -0.216923  
H -1.24209    3.02907    5.6493   -0.257801   -0.547759  -0.356383  
H -0.805365  -0.976989   5.49238  -0.00687786 -0.135654  -0.324658  
H  0.586787   0.102768   5.1314    0.738764   -0.530178  -0.327308  
H -0.338975   0.311899   6.53965  -0.167952    0.37089    0.872432  
H -0.321352   2.70965    3.05547   0.426974    1.19732    0.425525  
H -0.598369   2.73287    0.64153   0.0735286  -0.290836  -0.072217  
H -2.14074    0.925157  -1.22275  -0.558635    0.27329   -1.85676   
H -0.233714  -1.42094   -0.931652  0.0222367  -0.322032   1.12094   
H -0.0177582 -3.20523   -3.12689  -0.149556   -0.266219   0.158314  
H -0.545809  -3.34802   -5.56244  -0.152908    0.371216   0.390539  
H -1.6599     0.813283  -5.53474  -0.0162753  -0.626655   0.230716  
H -1.1645     0.917905  -3.13653   0.0110231   0.105401   0.0958531 
H -2.5638    -1.07925    1.01206   0.192071    0.627264   0.281627  
H -2.29427   -0.97066    3.46421  -0.105672   -0.13452   -0.0391022 
36
Energy=-231.163092161 Properties=species:S:1:pos:R:3:forces:R:3
C -6.76561   0.659112 -1.45732   0.73501   -0.562247   0.577943 
N -5.76465  -0.399538 -1.56904  -1.96024    0.680321  -1.00348  
C -6.08241  -1.47929  -2.46522   0.881533   0.458299  -0.0226823
C -4.60126  -0.311062 -0.880732  1.41074    0.138593   0.651678 
C -4.57473  -0.32661   0.513296  1.51853   -0.218131  -0.304169 
C -3.3773   -0.311135  1.24408  -0.220137   0.222859   0.429864 
C -2.18527  -0.164767  0.578461  3.48473    0.496554  -3.65742  
C -0.586142 -0.25347   0.554255 -2.71173    0.240971   4.42314  
C  0.396691  0.578013  0.202119 -0.0487451 -1.49163   -0.161063 
C  1.77633   0.407085  0.718028 -0.365428   0.868689  -0.382474 
C  2.46713  -0.752286  1.08404   0.0425204  0.237299   0.0883711
C  3.78857  -0.686024  1.51061  -0.110844  -0.204491   0.337123 
C  4.42792   0.544764  1.5979   -1.0447     1.01919   -0.340961 
N  5.75646   0.691869  2.06532  -0.335181  -1.07938   -0.0796187
O  6.14079  -0.1443    2.84942   0.406462  -0.323489   0.475317 
O  6.41145   1.59138   1.62327   0.647469   0.967073  -0.203371 
C  3.73357   1.73363   1.29237  -0.281771  -0.1769     0.277432 
C  2.4058    1.64967   0.898229  1.15853   -0.2109    -0.123464 
C -2.22082  -0.127939 -0.827057 -0.76922   -0.205104  -1.56159  
C -3.38244  -0.222635 -1.55225   0.014668  -0.10758   -0.097432 
H -6.70735   0.993275 -0.431198 -0.152791   0.469113   0.283167 
H -7.67428   0.114415 -1.57744  -1.10367    0.27677   -0.297832 
H -6.69353   1.55461  -2.11911   0.22109   -0.862394   0.0762911
H -6.09625  -1.19285  -3.51644   0.281875   0.0566299 -0.22643  
H -5.37972  -2.2663   -2.26401   0.55107   -0.350108  -0.298936 
H -7.03712  -1.89634  -2.25335  -1.12866   -0.192004   0.38561  
H -5.47329  -0.555129  0.9973   -1.05664    0.0897452  0.815667 
H -3.44753  -0.367241  2.32597   0.168115  -0.0518634 -0.110591 
H -0.466201 -0.965308  1.33777   1.23136   -0.716543   0.540588 
H  0.22826   1.23871  -0.633452  0.204865   0.625207   0.379409 
H  1.96212  -1.70048   1.07177  -0.0303577 -0.173475  -0.188447 
H  4.33462  -1.5781    1.83819  -0.290625   0.368103  -0.275083 
H  4.20372   2.71145   1.46272  -0.133331  -0.619191  -0.199798 
H  1.88517   2.56069   0.682118 -0.235746   0.150157  -0.0682944
H -1.25998  -0.123933 -1.37375  -1.04723    0.164543   0.0264686
H -3.38329  -0.249874 -2.628     0.0684965  0.0153114 -0.164928 
36
Energy=-234.092635438 Properties=species:S:1:pos:R:3:forces:R:3
C  5.03365    -2.77802   -3.10194  -0.0663519    0.346291    -0.0184032 
N  3.97688    -1.89962   -3.54842  -0.00462248  -0.15373      0.600156  
C  3.89714    -1.56651   -4.94009   0.105653    -0.463946    -0.119421  
C  3.11401    -1.35355   -2.63988   0.0410061    0.286198     0.33077   
C  3.47658    -1.19275   -1.28156   0.519469    -0.319867    -0.255267  
C  2.63144    -0.642402  -0.359322  0.153837    -0.00972131  -0.135481  
C  1.37796    -0.181247  -0.746683 -0.806205     0.516428     0.722828  
C  0.432794    0.417661   0.184242  0.426992    -0.264942    -0.254041  
C  0.592612    0.523837   1.51651  -0.420891     0.329256     0.164084  
C -0.368088    1.11615    2.42932   0.13072      0.00926292   0.169128  
C -1.65268     1.53449    2.04388  -0.0916291   -0.0337235    0.214434  
C -2.51731     2.11398    2.95269   0.771949    -0.232873    -0.0650326 
C -2.08563     2.30317    4.26356  -0.264691     0.0145414   -0.182889  
N -2.92967     2.99146    5.17388   0.0575603    0.135383     0.191214  
O -4.04318     3.29904    4.79285  -0.11719      0.0438141    0.1272    
O -2.47403     3.26179    6.27305  -0.201362    -0.0220433   -0.0502703 
C -0.83477     1.87428    4.68622  -0.0110522    0.29012      0.137051  
C  0.00868983  1.29816    3.78215   0.0323218   -0.2007      -0.716428  
C  1.0093     -0.310404  -2.08042  -0.268388     0.0334848   -0.482684  
C  1.8473     -0.876649  -3.01229  -0.0412143   -0.224358     0.200788  
H  5.11177    -3.63587   -3.75182   0.0614459   -0.204792    -0.434127  
H  4.81276    -3.15769   -2.11395  -0.11927     -0.0604078    0.181739  
H  5.9951     -2.26208   -3.05798   0.145126     0.0270019   -0.0974469 
H  3.31331    -2.31576   -5.50393   0.173092     0.219147     0.0272635 
H  3.44706    -0.592619  -5.0418   -0.261008     0.279193    -0.135275  
H  4.90502    -1.50256   -5.35695  -0.0212331   -0.151767    -0.0118994 
H  4.46694    -1.49493   -0.946477 -0.25004      0.0628251   -0.130792  
H  2.96554    -0.533231   0.657133  0.0191938   -0.0116038    0.0836429 
H -0.464406    0.793118  -0.282035 -0.102291    -0.000130294  0.00206328
H  1.5064      0.191934   1.98131   0.0522816   -0.0947245    0.0293614 
H -1.98427     1.39407    1.02908  -0.000165332  0.00315612  -0.0472031 
H -3.48719     2.45657    2.67217  -0.386527     0.0991608   -0.145278  
H -0.556943    2.07732    5.70806   0.105817    -0.129934     0.0478911 
H  0.993689    0.993146   4.07555   0.232036    -0.109492     0.144346  
H  0.0271891   0.0289847 -2.415     0.273247    -0.0841488    0.197214  
H  1.45777    -1.04323   -3.99827   0.132384     0.07764     -0.289239  
36
Energy=-233.918168144 Properties=species:S:1:pos:R:3:forces:R:3
C  1.78286    5.32951  -1.97657   -0.449729    0.0256594  -0.13776  
N  1.29147    4.15736  -2.66396    0.4972     -0.0729526   0.0534769
C  0.786837   4.30505  -3.99724    0.170881    0.326946   -0.0792709
C  1.26961    2.95013  -2.02341   -0.239576   -0.153203    0.322035 
C  1.21323    2.86414  -0.612105   0.0960564   0.736193   -0.144868 
C  1.1831     1.66732   0.0469699 -0.0693305   0.126528   -0.0924669
C  1.16941    0.474928 -0.668529   0.0244698  -1.05117     0.476529 
C  1.14051   -0.831905 -0.0281811 -0.0721441   0.570705   -0.0890021
C  1.26889   -1.07155   1.29009   -0.418083   -0.537386   -0.185128 
C  1.20507   -2.39238   1.89008    0.276925    0.0274732   0.390119 
C  0.819194  -3.56235   1.21477    0.216503    0.0126926   0.0765591
C  0.789662  -4.78306   1.86154   -0.0553802   0.759116    0.341072 
C  1.12654   -4.83559   3.2122    -0.16695    -0.093801   -0.451473 
N  0.991403  -6.06941   3.9009     0.177936   -0.296715    0.51766  
O  0.0116845 -6.75175   3.66797    0.146141   -0.00813458 -0.168784 
O  1.85574   -6.35261   4.71428   -0.189028    0.0313983  -0.0614962
C  1.54175   -3.70497   3.90252   -0.0921912  -0.377576    0.229833 
C  1.57281   -2.50596   3.25284   -0.239184    0.288137   -0.686549 
C  1.20334    0.536526 -2.05651   -0.00918564 -0.106813   -0.556901 
C  1.24904    1.73597  -2.72773    0.269916   -0.0903431   0.298657 
H  2.70543    5.11469  -1.45977    0.448188   -0.130035    0.025424 
H  1.07056    5.63613  -1.22313   -0.367962    0.364683    0.293005 
H  1.93197    6.16741  -2.66082   -0.0107039  -0.280184   -0.0640172
H  1.51713    4.80623  -4.65726   -0.243553   -0.186265    0.204763 
H  0.545077   3.32915  -4.38526   -0.0438765  -0.0813427  -0.289755 
H -0.139797   4.88345  -3.97531   -0.0348361   0.223086   -0.0916424
H  1.17221    3.77363  -0.0158296  0.0879017  -0.195579   -0.221254 
H  1.12747    1.66266   1.12103    0.0125764  -0.00351716  0.087643 
H  1.00069   -1.65291  -0.713567   0.101487   -0.103668   -0.0292781
H  1.36284   -0.252202  1.98367    0.195468    0.0124404   0.0404743
H  0.552682  -3.52093   0.172309  -0.0428452   0.0244908  -0.0444946
H  0.4788    -5.67669   1.37008   -0.126019   -0.328984   -0.25201  
H  1.76153   -3.81437   4.95243    0.144989    0.122195    0.0481502
H  1.85364   -1.61239   3.77439    0.110726    0.186878    0.178379 
H  1.20742   -0.381023 -2.64791    0.0120238   0.223169    0.264576 
H  1.38292    1.70775  -3.79211   -0.118813    0.0358792  -0.202205 
36
Energy=-233.293457548 Properties=species:S:1:pos:R:3:forces:R:3
C  4.43429    -2.51268   -4.05852  -0.230338  -0.155741  -0.00272329
N  3.08521    -2.71385   -3.58157   0.343582   0.757966   0.112208  
C  2.30929    -3.78755   -4.12894  -0.108068   0.123612   0.0275156 
C  2.55616    -1.83345   -2.6798   -0.262728   0.608954   0.110945  
C  3.03919    -0.507806  -2.57167   0.190667  -0.468161  -0.507248  
C  2.51901     0.38975   -1.68204  -0.531228   0.324829   0.326606  
C  1.45242     0.0280499 -0.866261 -0.44419   -1.12352    1.30758   
C  0.803664    0.786669   0.210533  0.108845   1.34382    0.399466  
C  0.621837    0.542593   1.52168   0.3456    -0.775443  -1.01537   
C  0.00829895  1.3453     2.5759   -0.370231   1.54538   -0.02761   
C -1.38003     1.51708    2.70549   0.357763  -0.154407   0.0544567 
C -1.90617     2.42284    3.60665   0.715287  -0.108319  -0.00352337
C -1.03322     3.18961    4.37512  -0.241294  -0.118217  -0.336981  
N -1.56445     4.20843    5.20886  -0.303115  -0.0371661  0.640287  
O -0.795995    5.03945    5.65449  -0.13642    0.0295113 -0.0755468 
O -2.75577     4.15685    5.46761   0.22316    0.211686  -0.104195  
C  0.342826    3.02434    4.29493  -0.186975   0.356089   0.146591  
C  0.85141     2.12323    3.4061   -0.225795  -0.809685  -0.654598  
C  0.948638   -1.26298   -0.970587 -0.0172491 -0.624051  -0.0536247 
C  1.47567    -2.17744   -1.85222   0.329487   0.0110799 -0.021365  
H  4.43225    -2.367     -5.1277    0.0394339  0.240913  -0.551853  
H  5.02885    -3.39541   -3.86788   0.229173  -0.439424   0.180864  
H  4.92334    -1.66524   -3.57355  -0.180622  -0.326515  -0.0894298 
H  2.40033    -3.85497   -5.22772   0.0755767  0.119273   0.406825  
H  2.63261    -4.70889   -3.67288   0.137739  -0.746459  -0.0431905 
H  1.26033    -3.64353   -3.85946   0.112196   0.054076  -0.258443  
H  3.83993    -0.168647  -3.22605  -0.269354  -0.0354274  0.212656  
H  2.91743     1.38831   -1.65267   0.0698877  0.176849   0.133594  
H  0.486365    1.72736   -0.211099 -0.312857   0.605783   0.391038  
H  0.978239   -0.37657    1.9568    0.346218  -0.465743  -0.197831  
H -2.0549      0.928948   2.10705   0.0221337 -0.0415904 -0.170105  
H -2.95617     2.58114    3.70248  -0.429943   0.0266388  0.0125613 
H  0.958797    3.67036    4.89976   0.153585  -0.0791349  0.0225671 
H  1.9115      2.00463    3.29892   0.282983  -0.0285159 -0.00231805
H  0.120747   -1.58341   -0.335296  0.289493   0.200575  -0.150806  
H  1.11085    -3.18549   -1.80362  -0.122402  -0.199515  -0.219001  
36
Energy=-233.230882473 Properties=species:S:1:pos:R:3:forces:R:3
C  0.878031 -3.97653  -4.18765    0.344028   0.0162274   0.2908    
N  1.83154  -2.95421  -3.82245   -0.654387   0.0591533  -0.0589973 
C  2.97776  -2.75726  -4.66001   -0.146967  -0.232654   -0.264957  
C  1.66154  -2.24415  -2.66699    0.0465808  0.0289678   0.634492  
C  0.915022 -2.76489  -1.58353    0.157043  -0.42682    -0.696777  
C  0.739616 -2.07424  -0.417383   0.23817    0.453074    0.621007  
C  1.33405  -0.828788 -0.245861   0.404962   1.79903    -0.617218  
C  1.2204    0.122827  0.867582  -0.65914   -0.527091    1.03759   
C  0.923528  1.43401   0.934102  -1.11725   -1.63261    -0.70407   
C  0.598216  2.16802   2.15962    1.24765    0.598886    1.02773   
C -0.611502  2.32308   2.85697    0.40788   -0.403001   -0.552267  
C -0.679512  3.08519   4.00758    0.683305   0.0282319  -0.452764  
C  0.472898  3.72506   4.45817   -0.326596  -0.241354   -0.13317   
N  0.385134  4.59193   5.57873    0.136488   0.39531     0.325523  
O -0.694891  4.70233   6.12741    0.144654   0.0390401   0.080011  
O  1.39251   5.19933   5.90297   -0.299293  -0.127867    0.0680871 
C  1.69133   3.56906   3.81138   -0.0268585  0.462726    0.271581  
C  1.74843   2.80976   2.67962   -0.586748  -0.260396   -0.220053  
C  2.089    -0.307328 -1.28969    0.201042   0.100578   -0.742658  
C  2.25837  -0.988537 -2.47229   -0.337692  -0.092549    0.00590868
H  0.6459   -3.91808  -5.23982    0.133781  -0.00714629 -0.479446  
H -0.052246 -3.82783  -3.65706   -0.166612   0.107989    0.130228  
H  1.24702  -4.97604  -3.94816    0.0756653 -0.161419   -0.0846254 
H  2.70033  -2.70552  -5.72795    0.070495  -0.00870823  0.385852  
H  3.47108  -1.84712  -4.36057    0.188801   0.158762   -0.195457  
H  3.68642  -3.57479  -4.50795    0.0919014 -0.196508   -0.190062  
H  0.474393 -3.75726  -1.65743    0.114768   0.283479   -0.00276119
H  0.172824 -2.52518   0.377679  -0.158126   0.0255911   0.167573  
H  1.37888  -0.440002  1.77392   -0.241463   0.261849    0.759752  
H  0.719312  1.99022   0.0340273  0.0357018  0.0482906  -0.304739  
H -1.50384   1.83365   2.50532   -0.0532077 -0.0779763  -0.14018   
H -1.59349   3.23085   4.53688   -0.381345  -0.00502596  0.177142  
H  2.5359    4.11496   4.20031    0.147785  -0.085119   -0.0142956 
H  2.66967   2.70503   2.14139    0.254858  -0.0467432  -0.0618138 
H  2.55789   0.67371  -1.19285   -0.203801  -0.330881    0.0513921 
H  2.76123  -0.481233 -3.27316    0.233928  -0.00332322 -0.118353  
36
Energy=-233.527401681 Properties=species:S:1:pos:R:3:forces:R:3
C  3.47975   4.92229  -1.71791    -0.15226     0.163775   0.227219  
N  2.57704   4.70485  -0.610713    0.0804875  -0.856442  -0.263788  
C  2.22003   5.80167   0.240173   -0.484252   -0.0311059 -0.12195   
C  2.13766   3.43793  -0.346033    0.16726    -0.460231   0.164319  
C  2.87701   2.3008   -0.74932     0.349618    0.590095  -0.228295  
C  2.45887   1.02625  -0.487933   -0.0544514   0.0241352 -0.0374288 
C  1.28798   0.807567  0.229801   -0.600866   -0.80388   -0.143803  
C  0.754298 -0.518952  0.507019    0.276327   -0.375678  -0.00081914
C  0.907436 -1.62139  -0.249898    1.41597    -1.22594   -0.88522   
C  0.62097  -3.04774  -0.00316452 -1.54792     1.07237    1.41754   
C  0.834232 -4.18653  -0.797797    0.260164    0.638403   0.0761722 
C  0.299621 -5.41162  -0.447584   -0.251956    0.733911   0.39544   
C -0.482574 -5.49899   0.701789    0.261616   -0.0883806 -0.484318  
N -1.11924  -6.73193   1.00083    -0.307795   -0.339779   0.457576  
O -1.62461  -7.35318   0.0852253   0.226916   -0.0116837 -0.00105051
O -1.14932  -7.07547   2.17127    -0.0710807   0.055616  -0.200534  
C -0.688523 -4.40127   1.52632    -0.202057   -0.364466   0.203242  
C -0.151316 -3.19789   1.17423     0.215115   -0.396928  -0.286082  
C  0.556763  1.91077   0.653714   -0.294182    0.276192   0.359744  
C  0.962009  3.19658   0.382158    0.0170607  -0.0921018 -0.260273  
H  4.49648   4.98695  -1.36234     0.644894   -0.0959553  0.080659  
H  3.25729   5.86816  -2.19213    -0.239905    0.324409  -0.163861  
H  3.40489   4.13922  -2.47535    -0.130068    0.0945242  0.238014  
H  2.04752   5.48042   1.28286     0.157053    0.0630715 -0.52013   
H  2.99985   6.54467   0.205315    0.361781    0.219785   0.143825  
H  1.31223   6.26643  -0.151707   -0.249099    0.22067    0.198988  
H  3.82414   2.428    -1.27007    -0.254113    0.0304781  0.142639  
H  3.06833   0.199688 -0.807427    0.00986974 -0.160667  -0.0207676 
H  0.21613  -0.57686   1.43996    -0.194312    0.0942734  0.0500781 
H  1.48313  -1.57888  -1.15983     0.151878    0.673109  -0.399317  
H  1.43363  -4.11786  -1.68969     0.0604726   0.102499  -0.139103  
H  0.433633 -6.28085  -1.05026     0.111517   -0.295015  -0.284396  
H -1.3265   -4.53535   2.38514     0.037854    0.0901166  0.145933  
H -0.327766 -2.32745   1.77468    -0.122045   -0.0853342  0.174505  
H -0.373971  1.77402   1.20752     0.279119   -0.0646751 -0.19849   
H  0.295642  3.99596   0.644017    0.0713861   0.280831   0.163732  
36
Energy=-232.991547401 Properties=species:S:1:pos:R:3:forces:R:3
C  6.71741   1.07195    -1.63851  -0.0890787    0.243903   0.0563625
N  5.40763   1.5876     -1.96471   0.101909    -0.245396   0.371594 
C  5.30845   2.76607    -2.77462  -0.278576    -0.0595387 -0.0744793
C  4.29847   0.995886   -1.42821  -0.390333    -0.109759   0.57593  
C  4.366     0.255821   -0.224015  0.56217      0.247299  -0.431585 
C  3.26761  -0.336988    0.332558 -0.682443    -0.153584   0.0829516
C  2.01893  -0.194964   -0.262901 -0.938579     1.2124    -0.340233 
C  0.708771 -0.6544      0.212779 -0.653856    -0.849517   1.24763  
C -0.329923  0.00672046  0.756642  0.659455     0.886392  -0.216208 
C -1.6207   -0.416045    1.3145   -0.213539    -1.98647   -0.439481 
C -2.02725  -0.278625    2.65226   0.22065      0.324747  -0.56225  
C -3.16116  -0.91305     3.12246   0.141458    -0.278197  -0.737611 
C -3.88969  -1.71927     2.25081   0.451809     0.198759   0.153691 
N -4.98574  -2.47189     2.74825  -0.723575    -0.159111   0.637082 
O -6.05301  -2.3546      2.17653   0.189809    -0.206966  -0.0906079
O -4.80444  -3.1523      3.74476   0.00891046   0.277972  -0.343925 
C -3.53428  -1.85311     0.915517 -0.526563    -0.200364   0.27171  
C -2.4163   -1.21776     0.460394  0.613676     0.49453    0.340892 
C  1.92614   0.545352   -1.4354    0.0555785    0.345897  -0.416582 
C  3.02856   1.13271    -2.0107    0.261721    -0.435386   0.0133918
H  7.46204   1.84255    -1.76516   0.181251     0.355149   0.131571 
H  6.98263   0.271483   -2.31524   0.0619382   -0.467502  -0.298634 
H  6.7629    0.681463   -0.619702  0.154257     0.247836  -0.227964 
H  5.43971   3.69307    -2.18846  -0.000969452 -0.24059   -0.122796 
H  6.05049   2.71218    -3.55427   0.373263     0.169709  -0.304882 
H  4.32952   2.77845    -3.25961   0.238652     0.270574   0.106617 
H  5.31476   0.161755    0.30077  -0.386236    -0.0660573 -0.112934 
H  3.376    -0.876744    1.25648  -0.0760667   -0.118283   0.151524 
H  0.691207 -1.73134     0.155802 -0.448374    -0.476691   0.334603 
H -0.33767   1.08414     0.774461  0.715978     0.508998   0.0671212
H -1.4607    0.339505    3.32784   0.164342     0.0316054  0.0240519
H -3.47183  -0.836903    4.13952  -0.0487698    0.0830946  0.421085 
H -4.12838  -2.51423     0.305161  0.00615108   0.0642421 -0.197653 
H -2.10026  -1.33608    -0.557182  0.0625935   -0.0586224 -0.243005 
H  0.963285  0.664982   -1.93567   0.254542    -0.0782911  0.257094 
H  2.90354   1.59663    -2.97027  -0.023154     0.227228  -0.0840754
36
Energy=-233.170891927 Properties=species:S:1:pos:R:3:forces:R:3
C -0.917108  -3.53738    3.91613  -0.174571     0.251808  -0.183239 
N -0.795414  -2.0978     3.93973   0.317085    -0.621419   0.11955  
C -1.22203   -1.39228    5.11209  -0.121009    -0.175036   0.168994 
C -0.3445    -1.43746    2.83121  -0.115649     0.240567  -0.604945 
C -0.458668  -2.00153    1.53849  -0.353387    -0.463112   0.778589 
C -0.0209843 -1.35458    0.417089  0.233816     0.443424  -0.219264 
C  0.52714   -0.0801671  0.513815  0.856996     0.0641544  0.519188 
C  1.12284    0.677974  -0.58415   0.253753    -0.306346  -1.25313  
C  2.27535    0.458095  -1.24379  -1.9637      -0.818859   0.104407 
C  2.65044    1.1235    -2.48933   1.00102      1.32124   -0.230488 
C  2.06845    1.0461    -3.76568  -0.106595    -0.034619   0.852042 
C  2.57074    1.77777   -4.82478   0.69475      0.0042164  0.533327 
C  3.68853    2.58214   -4.61492  -0.333638    -0.501585   0.169004 
N  4.28783    3.24571   -5.71752   0.0132932    0.472207  -0.988251 
O  4.3738     4.4579    -5.66359   0.213694    -0.202228   0.101076 
O  4.63689    2.56787   -6.67017  -0.178567     0.189868   0.433158 
C  4.27004    2.70597   -3.36043   0.266305     0.232181  -0.575152 
C  3.7626     1.98364   -2.32052  -0.572669    -0.611953  -0.0611182
C  0.629848   0.501437   1.77184  -0.000470892  0.256809   0.287727 
C  0.205928  -0.148315   2.90735   0.0900591   -0.347946  -0.153027 
H -1.15251   -3.90873    4.90154  -0.232459     0.0145879  0.250978 
H  0.023483  -3.98872    3.63216   0.390887    -0.120015  -0.24349  
H -1.6784    -3.86953    3.20717  -0.173434    -0.0844983  0.102011 
H -1.09798   -1.99997    6.02613   0.0101948    0.264793  -0.454235 
H -0.650167  -0.482297   5.19139   0.120169     0.194475   0.3819   
H -2.27126   -1.10705    5.00508  -0.241945    -0.022054   0.194466 
H -0.926709  -2.97598    1.41276   0.193339     0.2433     0.0947197
H -0.14531   -1.82642   -0.541364  0.0998713   -0.0218282 -0.192095 
H  0.463795   1.47074   -0.901206  0.0890531    0.388176  -0.302126 
H  2.91503   -0.361268  -0.959773  0.148724    -0.0566429  0.212227 
H  1.20822    0.419522  -3.9296   -0.0894539   -0.101606   0.0861495
H  2.15471    1.71441   -5.80439  -0.234078    -0.0864497 -0.354202 
H  5.14865    3.32538   -3.27696   0.00998074   0.0915279  0.197536 
H  4.21762    2.03343   -1.35107   0.113151     0.0733922  0.227731 
H  1.0677     1.49506    1.88441  -0.0855823   -0.312987  -0.155591 
H  0.414149   0.312843   3.85372  -0.138941     0.142459   0.155574 
36
Energy=-233.440645702 Properties=species:S:1:pos:R:3:forces:R:3
C  5.5028   -1.00357     3.68474  -0.346053   -0.0250893  0.286961  
N  4.60321   0.116582    3.53048   0.00734727 -0.491997   0.155484  
C  4.57201   1.12202     4.55158  -0.0365895   0.466661  -0.364843  
C  3.74992   0.167138    2.46393  -0.460033   -0.340665  -0.27176   
C  3.33581  -1.00815     1.79343   0.573195   -0.0431704  0.493648  
C  2.47774  -0.979652    0.730153 -0.401056    0.121089   0.0478895 
C  1.9473    0.22874     0.291575 -0.70794     0.0692898  0.0147306 
C  0.954074  0.365999   -0.768607 -0.466192   -0.507806  -0.745837  
C -0.17102  -0.353655   -0.935975 -1.07238    -0.841362   0.716877  
C -1.26735  -0.316254   -1.92051   1.39112     1.42167   -1.10791   
C -2.13098  -1.34643    -2.32874   0.230755    0.217573   0.532562  
C -2.94985  -1.19637    -3.43159   0.566736    0.536355   0.327536  
C -2.8894   -0.00805572 -4.156    -0.148684   -0.377358   0.132265  
N -3.6512    0.108037   -5.34806  -0.0230949   0.238572  -0.335283  
O -4.1722   -0.898001   -5.79093  -0.105385    0.0770036 -0.031848  
O -3.7089    1.20748    -5.87414  -0.111439   -0.213845  -0.00401995
C -2.07043   1.04193    -3.76348  -0.121224    0.121406  -0.329616  
C -1.27039   0.885308   -2.66983  -0.177725   -0.403321   0.116877  
C  2.32446   1.3936      0.949061  0.184592    0.450353  -0.113672  
C  3.19906   1.37601     2.01022   0.28136    -0.198213  -0.122676  
H  6.33339  -0.926428    3.00024   0.494407    0.149994  -0.237906  
H  4.98928  -1.92444     3.44525  -0.0369898  -0.339905   0.180726  
H  5.8764   -1.08182     4.70788  -0.0687245   0.13243   -0.14584   
H  3.54903   1.30897     4.92404   0.336527   -0.0966384 -0.170943  
H  5.21237   0.818043    5.36333   0.0394843  -0.0878786  0.329674  
H  4.98457   2.04742     4.14279  -0.0682157   0.312234   0.189112  
H  3.68838  -1.97916     2.13584  -0.0819622   0.287465  -0.222119  
H  2.18734  -1.90592     0.267103 -0.0754838  -0.0761122 -0.165802  
H  1.24378   1.09279    -1.51103  -0.105954    0.242152  -0.175315  
H -0.488918 -1.04792    -0.175622  0.609281   -0.438628   0.543985  
H -2.17327  -2.26751    -1.7726    0.109767   -0.122587   0.0906446 
H -3.59518  -1.97567    -3.7677   -0.24066    -0.334126  -0.0674694 
H -2.05458   1.92183    -4.38646   0.0199247   0.138819   0.0784271 
H -0.601742  1.66751    -2.36915   0.0225055   0.206555   0.00422031
H  1.93707   2.3602      0.621504  0.0409454  -0.340797   0.0268206 
H  3.53013   2.31941     2.40012  -0.0521654   0.0898766  0.344418  
36
Energy=-233.564073605 Properties=species:S:1:pos:R:3:forces:R:3
C  2.50874    1.76895    5.40769  -0.371086    0.0933606  0.102299  
N  1.41063    1.98761    4.4942    0.530036    0.212421  -0.057885  
C  0.229523   2.64818    4.96616   0.164414    0.134918   0.329029  
C  1.50034    1.51356    3.21536  -0.0113575  -0.503541  -0.440255  
C  2.33911    0.421326   2.89004   0.0326108   0.443481   0.859318  
C  2.43724   -0.0722505  1.61945  -0.237553   -0.0733948 -0.62312   
C  1.67051    0.473778   0.595774 -1.1658     -0.0608456  0.00192517
C  1.55812    0.0106963 -0.789875  0.723715   -0.790508  -0.289239  
C  0.732438  -0.895977  -1.3448    0.401883    0.881502   0.154782  
C  0.809458  -1.33275   -2.72751  -0.215655   -0.359994  -0.317223  
C  1.62554   -0.746107  -3.70915   0.00261251 -0.226157   0.0831904 
C  1.64178   -1.22682   -5.00452  -0.449341   -0.141466   0.624592  
C  0.81139   -2.29549   -5.33453   0.257537    0.228974   0.0147612 
N  0.746977  -2.72495   -6.68591  -0.203547   -0.179183  -0.308802  
O  1.45848   -2.16051   -7.49515  -0.027775   -0.131616  -0.0721644 
O -0.043678  -3.61331   -6.95894   0.232528    0.12723   -0.0798879 
C  0.0153133 -2.91853   -4.38304  -0.170767   -0.0021007 -0.339863  
C  0.0112792 -2.43956   -3.10584   0.295389    0.64309    0.442524  
C  0.824169   1.53407    0.897317 -0.267757    0.346793   0.0483571 
C  0.730261   2.04701    2.16986   0.52274     0.0281685  0.0353048 
H  2.64989    0.713179   5.58023   0.208924   -0.456615   0.122639  
H  2.27623    2.21063    6.36681  -0.126007    0.222905   0.174632  
H  3.4414     2.21035    5.05014  -0.0343102  -0.0349399 -0.16887   
H  0.472174   3.5626     5.53633  -0.0869487  -0.309169  -0.237565  
H -0.390329   2.89286    4.11923  -0.219699    0.230522   0.00942938
H -0.342379   1.96607    5.59967  -0.0838374   0.0213172  0.265003  
H  2.91879   -0.0670904  3.67096  -0.109636    0.223341  -0.241033  
H  3.08162   -0.91291    1.43294   0.0848962  -0.122604  -0.133574  
H  2.35187    0.44604   -1.37621   0.162759   -0.0755851 -0.456461  
H -0.0898757 -1.29964   -0.777293  0.066118   -0.178902   0.204271  
H  2.26284    0.0840307 -3.45577  -0.0158745   0.0810051  0.0194463 
H  2.23869   -0.780071  -5.76665   0.266868    0.196501  -0.265666  
H -0.621945  -3.72245   -4.71499  -0.0141974  -0.112617   0.135135  
H -0.623295  -2.87985   -2.36233  -0.144434   -0.183765   0.166267  
H  0.218717   1.99448    0.114299  0.211462   -0.240036   0.164698  
H  0.140708   2.93285    2.30892  -0.208906    0.0675117  0.0740052 
36
Energy=-233.328614341 Properties=species:S:1:pos:R:3:forces:R:3
C -2.57608   -4.4609    0.458986   0.239529    -0.0844431   0.364225  
N -1.15113   -4.24638   0.3529    -0.314826     0.255677    0.474961  
C -0.275315  -5.37966   0.408982   0.330074     0.15495    -0.500781  
C -0.653995  -2.97549   0.276184  -0.0684369    0.460415    0.312378  
C -1.37245   -1.86952   0.789027  -0.217872    -0.488055   -0.0608816 
C -0.889722  -0.592413  0.728868   0.312095     0.516935   -0.0364711 
C  0.364999  -0.343884  0.183119   2.37259      0.231137   -0.673804  
C  1.12701    0.905108  0.0215645 -1.79933      0.360671    0.673295  
C  2.42888    1.19774  -0.155257  -0.621766    -0.0413588  -0.20264   
C  2.96127    2.54484  -0.254271   0.36775      0.126927    0.0262291 
C  2.17694    3.71002  -0.284837   0.200463    -0.153656    0.174614  
C  2.75855    4.95961  -0.382735   0.547077    -0.535392   -0.195636  
C  4.14549    5.04911  -0.477131  -0.487064    -0.471474   -0.0545955 
N  4.75094    6.3146   -0.694102   0.172599     1.22654    -0.127285  
O  5.22579    6.88094   0.272052   0.0625079   -0.169557   -0.225597  
O  4.72057    6.77707  -1.82284    0.000503107 -0.315919    0.4818    
C  4.95252    3.92101  -0.419301   0.109997     0.563245   -0.202045  
C  4.36821    2.6927   -0.31674   -0.877626    -0.445577    0.0110688 
C  1.09688   -1.41847  -0.30786    0.151753    -1.12041    -0.166069  
C  0.612635  -2.70493  -0.265218  -0.183661     0.0124071  -0.210785  
H -3.03725   -4.46349  -0.516552  -0.18704     -0.180734   -0.520155  
H -3.03137   -3.65242   1.01407   -0.201662    -0.0432402   0.209766  
H -2.80465   -5.3955    0.975509   0.124037     0.0505683  -0.0969178 
H  0.625471  -5.18127   1.01674   -0.403224    -0.00574898 -0.227726  
H -0.814505  -6.22248   0.80937   -0.0793172   -0.258477    0.274478  
H  0.0234768 -5.64042  -0.609058   0.318848    -0.225378   -0.0787287 
H -2.33654   -2.02613   1.26905    0.304463     0.185301   -0.166794  
H -1.47405    0.208097  1.14656   -0.0660332    0.210548    0.0412691 
H  0.404164   1.70027   0.114106   0.180244     0.729407    0.100964  
H  3.14839    0.407639 -0.294032   0.149959    -0.0410058   0.202206  
H  1.10446    3.64069  -0.218221  -0.0398023   -0.0158822  -0.0311626 
H  2.17753    5.85238  -0.428854  -0.322472     0.306928    0.00173274
H  6.01614    4.06277  -0.525125   0.100122    -0.193184    0.101178  
H  4.96838    1.80441  -0.308308   0.213756    -0.18688     0.0427588 
H  2.07945   -1.25637  -0.755011  -0.468135    -0.0689113   0.147606  
H  1.18167   -3.46927  -0.75878    0.0799017   -0.346373    0.137546  
36
Energy=-233.851077783 Properties=species:S:1:pos:R:3:forces:R:3
C  4.14059   3.80332   3.06635    -0.0429556 -0.0331805  0.199848 
N  2.72722   3.6564    2.94953    -0.722697   0.327371  -0.32035  
C  1.85925   4.6211    3.61614     0.415351  -0.069144  -0.61624  
C  2.21085   2.7113    2.09131    -0.766174   0.305103   1.03791  
C  2.85921   2.28344   0.948634   -0.143953  -0.0836241 -0.512506 
C  2.34114   1.29764   0.145034    0.139967  -0.476634  -0.553872 
C  1.16449   0.615729  0.474608   -0.131537   0.468527   0.267379 
C  0.554245 -0.454055 -0.261828    0.144736  -0.575624  -0.0727174
C  1.15976  -1.29217  -1.13813     0.66176    0.619961   0.106177 
C  0.532731 -2.32025  -1.90674    -0.424386   0.112835  -0.33293  
C -0.854803 -2.53175  -1.93307     0.436177  -0.0541434  0.219379 
C -1.40017  -3.55585  -2.64325    -0.13329   -0.545469  -0.614289 
C -0.576844 -4.34334  -3.45699     0.356278   0.039077  -0.186051 
N -1.12622  -5.37762  -4.2655     -0.379776   0.0983636  0.423667 
O -2.33483  -5.48052  -4.2599     -0.589203  -0.0944928 -0.0864812
O -0.394537 -6.10837  -4.89209     0.504984  -0.0983542 -0.204983 
C  0.797473 -4.09725  -3.53251    -0.0553647 -0.593299  -0.0215764
C  1.32226  -3.10555  -2.7569      0.0478085  0.172167   0.475154 
C  0.496879  1.10444   1.61955    -0.045352  -0.929026  -0.487642 
C  0.974869  2.09696   2.40113     0.666825   0.565155   0.213156 
H  4.41983   3.62048   4.10261     0.187783   0.371571   0.26292  
H  4.5272    4.75788   2.70263    -0.0633955  0.107866   0.141695 
H  4.5743    3.00743   2.49893     0.526602  -0.366142  -0.349076 
H  0.884009  4.5958    3.11774     0.17018    0.0785554  0.305275 
H  1.76804   4.40326   4.67649    -0.119079  -0.0547466  0.178242 
H  2.27839   5.64169   3.51145    -0.102342  -0.461207  -0.0122582
H  3.71522   2.80477   0.592983    0.596876   0.210898  -0.0636355
H  2.8823    1.07639  -0.77661    -0.254338  -0.107508   0.257736 
H -0.477011 -0.67674   0.00629387  0.134882   0.226566  -0.0780438
H  2.23893  -1.19144  -1.33181    -0.523177   0.129372   0.150812 
H -1.51657  -1.91677  -1.3794     -0.292654   0.441182   0.505468 
H -2.46367  -3.74945  -2.58566     0.11988   -0.0637345 -0.192552 
H  1.44011  -4.74941  -4.1289     -0.365134   0.329906   0.067629 
H  2.36969  -2.91124  -2.72727     0.577605  -0.0537114 -0.206143 
H -0.368482  0.575174  1.95853    -0.5214    -0.117622  -0.0312357
H  0.435245  2.36015   3.29191    -0.0114861  0.173185   0.130143 
36
Energy=-233.164015184 Properties=species:S:1:pos:R:3:forces:R:3
C  3.22387    4.59846  -2.6613     0.212897    0.0316349  -0.299439 
N  3.89009    3.36393  -2.40597    0.558865   -0.114221    0.469271 
C  5.26983    3.20726  -2.85417   -0.531975   -0.851956    0.352905 
C  3.28251    2.43285  -1.59338    0.817886   -0.65191    -0.712086 
C  2.39586    2.76244  -0.58622    0.206422   -0.0315656   0.375969 
C  1.76449    1.80443   0.168475  -0.716233   -0.547737    0.485059 
C  1.92339    0.437653 -0.0860661  0.0945109   0.704424   -1.24568  
C  1.17634   -0.664139  0.476097  -0.927868   -1.08919     0.890488 
C -0.154584  -0.901349  0.572845   0.212299    2.70515    -0.38886  
C -0.893667  -1.84339   1.37022    0.112245   -1.72166    -0.0197288
C -1.83201   -1.62396   2.39102    0.812898    0.470877   -0.770157 
C -2.3652    -2.65863   3.09511   -0.289983   -0.991707    0.147808 
C -2.06374   -3.97335   2.71986    0.119232   -0.00406186 -0.489979 
N -2.66308   -5.07614   3.3906    -0.00618218  0.19524     0.533508 
O -3.25877   -4.82417   4.41677   -0.313495    0.0550324   0.360522 
O -2.54114   -6.19301   2.94371    0.154053   -0.195964   -0.376032 
C -1.21007   -4.23015   1.64268   -0.0660705  -0.614434    0.487699 
C -0.640079  -3.17061   1.00008    0.203696    0.232913    0.341285 
C  2.87064    0.127172 -1.08693   -0.879288   -0.581793    0.613327 
C  3.52668    1.05714  -1.8144     0.216711    1.04821    -0.222141 
H  3.48403    4.91286  -3.67061    0.193906    0.337608    0.0283234
H  3.41827    5.38353  -1.92725    0.170788    0.152847   -0.0417768
H  2.17644    4.38383  -2.67974   -0.83062     0.0655201   0.119209 
H  5.23686    2.70733  -3.8284     0.39617     0.165774   -0.0982773
H  5.79509    4.15631  -2.91346   -0.204978    0.077945   -0.0533669
H  5.81955    2.55575  -2.14594   -0.27163     0.308515   -0.331667 
H  2.28312    3.77584  -0.284015  -0.177443    0.622251   -0.0527299
H  1.13969    2.15628   0.991307   0.00814452 -0.311245   -0.251339 
H  1.84644   -1.43055   0.861521  -0.12845    -0.095084    0.29571  
H -0.866385  -0.225314  0.0742669  0.511582    0.350831    0.222377 
H -2.13293   -0.644751  2.66174    0.0387287   0.826531    0.107016 
H -3.02539   -2.46271   3.93033   -0.00290562 -0.179798   -0.124832 
H -0.938832  -5.25802   1.38995   -0.325422    0.358566    0.0556839
H  0.0641079 -3.3053    0.211581   0.275273   -0.315878   -0.386178 
H  2.97967   -0.897778 -1.37237    0.167454   -0.503601    0.0697623
H  4.17998    0.731839 -2.60266    0.18878     0.0919338  -0.0916571
36
Energy=-233.028039832 Properties=species:S:1:pos:R:3:forces:R:3
C  5.28527  -3.32751   1.89165   0.392633   -1.06804    -0.325928 
N  5.0767   -2.92705   0.537754 -0.821168    0.822972   -0.660937 
C  5.96961  -3.37944  -0.524105 -0.102631    1.08387     0.474184 
C  3.91561  -2.24306   0.254165  0.84789     0.405272   -1.07659  
C  2.73727  -2.41757   0.954324 -0.334392   -0.220749   -0.258558 
C  1.61322  -1.67736   0.681241 -0.795109    0.562367    0.161149 
C  1.61527  -0.651442 -0.270395  1.0856      0.0317622   0.640128 
C  0.59745   0.347933 -0.512398 -1.23025     0.55851    -0.30688  
C -0.014618  1.24702   0.296309  0.793378   -0.409993    2.45494  
C -1.16975   2.09988   0.159367  0.309512    0.242244   -2.01556  
C -1.75315   3.01356   1.05128   0.747397   -0.927224   -0.0331785
C -2.85442   3.73351   0.705656 -0.526645    0.361085   -0.592359 
C -3.34747   3.6507   -0.602103  0.158824    0.184186    0.491355 
N -4.46354   4.44658  -0.985656  0.104191   -0.208665   -0.507358 
O -4.95017   4.17227  -2.06237  -0.431159   -0.0210613  -0.504144 
O -4.85536   5.34997  -0.283986  0.107492    0.101582    0.537466 
C -2.72986   2.82532  -1.54673  -0.748699   -0.0255093  -0.234975 
C -1.66833   2.0665   -1.1495   -0.579488    0.0783311   0.12258  
C  2.81552  -0.526274 -1.00467  -0.939954    0.646704    0.103717 
C  3.91881  -1.27016  -0.772722  0.280093   -0.697978    0.549864 
H  5.13921  -4.40587   1.92413  -0.248753   -0.391492    0.629875 
H  4.6985   -2.81374   2.65629  -0.0402305  -0.0127416  -0.565889 
H  6.32588  -3.16488   2.07656   0.870843    0.193614    0.539587 
H  6.99141  -3.3442   -0.130626 -0.0915581  -0.19128    -0.194618 
H  5.71827  -4.37257  -0.885506 -0.0100487  -0.24652     0.117425 
H  5.90012  -2.67684  -1.37838   0.104525   -0.508039    0.502037 
H  2.63592  -3.2271    1.63652   0.0970621  -0.351358    0.52066  
H  0.706598 -1.93452   1.23181   0.16767     0.326139   -0.169614 
H  0.313053  0.351176 -1.56315  -0.0175988  -0.00391047 -0.0410799
H  0.337533  1.37746   1.33132   0.334585   -0.674823   -0.203646 
H -1.36957   3.15025   2.02948   0.410305   -0.153933    0.737801 
H -3.33535   4.37234   1.43533  -0.00226966  0.0362707  -0.215092 
H -3.15246   2.72663  -2.54954   0.202471    0.273816    0.362875 
H -1.19509   1.37512  -1.80813  -0.0957848  -0.0463405  -0.525532 
H  2.89795   0.286969 -1.6944   -0.10575     0.261356   -0.450993 
H  4.81107  -1.06201  -1.33353   0.107016   -0.0104267  -0.0627116
36
Energy=-233.05950614 Properties=species:S:1:pos:R:3:forces:R:3
C -3.6464     3.16646   0.239666  -0.180518    0.316936  -0.323141 
N -2.60866    3.06834  -0.733349   0.58375    -0.029744  -0.672425 
C -2.54485    4.02149  -1.83618   -0.774009   -0.103497   0.597414 
C -1.57622    2.18341  -0.51574   -0.0147019   0.171414  -1.26755  
C -1.15202    1.80089   0.742387   0.194753    0.0195822  0.0898471
C -0.156251   0.872465  0.922495   0.981199   -0.657611   0.329015 
C  0.436151   0.203558 -0.154421   0.332041    1.1236    -0.78087  
C  1.59882   -0.672139 -0.253667   0.140581   -1.43153    2.06539  
C  2.63756   -0.73163   0.61493   -0.171093    2.23377    0.411484 
C  3.79275   -1.5887    0.681841  -0.093773   -1.44618   -0.260905 
C  5.15252   -1.28098   0.846202  -1.1343      0.440022  -0.191953 
C  6.10543   -2.25132   0.815086   0.304006   -1.01805    0.2881   
C  5.71708   -3.59407   0.735051  -0.0998667   0.56369    0.349246 
N  6.70655   -4.61665   0.770909  -0.0344037  -0.651406  -0.247725 
O  6.58043   -5.49689  -0.0541055 -0.0775086  -0.326554  -0.2677   
O  7.57982   -4.60229   1.60707    0.104173    0.514319   0.173549 
C  4.36469   -3.94322   0.670561   0.686055   -0.680002  -0.420297 
C  3.43769   -2.94323   0.636842   0.181516    0.242979  -0.366438 
C  0.0199021  0.647177 -1.42932   -0.0207854  -1.0096     0.331897 
C -0.932959   1.58448  -1.62414   -0.72613     0.469621   0.414896 
H -4.53781    3.53205  -0.267273  -0.0751444   0.33842    0.189975 
H -3.39968    3.77      1.11591   -0.0758559   0.232871  -0.03568  
H -3.87194    2.16844   0.550456  -0.164615   -0.695064   0.519117 
H -2.06904    4.93903  -1.47306    0.0595158   0.0678481 -0.275099 
H -2.01209    3.60952  -2.68856    0.0435759   0.15782    0.171136 
H -3.57466    4.26816  -2.16315    0.45928    -0.118897   0.155165 
H -1.49932    2.31889   1.60383   -0.46022     0.139046   0.457822 
H  0.166639   0.687122  1.94847   -0.00798101 -0.159386  -0.325488 
H  1.44003   -1.53545  -0.897445   0.333678    0.432118  -0.452162 
H  2.75431    0.051989  1.37951   -0.392261    0.173647  -0.460394 
H  5.4799    -0.281206  0.972587   0.0114192   0.843776  -0.0846634
H  7.15324   -1.9838    0.863563  -0.0847917  -0.161001   0.075213 
H  4.0727    -4.98985   0.555351   0.198778    0.357876   0.23552  
H  2.39714   -3.14613   0.528048  -0.416947   -0.375477   0.0466596
H  0.386213   0.122382 -2.28623    0.414868   -0.0711121 -0.363845 
H -1.23658    1.81329  -2.62884   -0.0242859   0.0957567 -0.105108 
36
Energy=-232.136886844 Properties=species:S:1:pos:R:3:forces:R:3
C  5.27963   1.73346    3.72688    0.615981   0.181356   0.0163253  
N  5.27636   1.33228    2.35832    0.258086  -0.587044  -0.523919   
C  6.50673   1.39637    1.57628   -0.752962   0.77447   -0.0855282  
C  4.15333   0.707034   1.86407    0.605137   0.528167  -1.04707    
C  3.29388  -0.0443227  2.64249   -0.0461998 -0.433533  -0.267571   
C  2.1518   -0.607339   2.12805   -1.52718   -0.795416  -0.423904   
C  1.75128  -0.391967   0.804676   0.354656   2.68119   -2.73962    
C  0.547362 -0.499899  -0.105538  -0.751889  -2.90925    1.73701    
C -0.110438  0.0477728 -1.15642    1.64727    2.50499    0.435943   
C -1.37035  -0.249163  -1.78996    0.0333633 -1.80596    0.000369433
C -2.3089    0.587333  -2.41451    1.03204    0.0140058  0.654297   
C -3.47211   0.0926864 -2.91735   -0.539608  -0.679013  -0.258897   
C -3.68756  -1.2907    -2.91827   -0.0322059  0.471652   0.0903888  
N -4.87836  -1.82135   -3.48967    0.256326  -0.399036  -0.138169   
O -4.83045  -2.99725   -3.78349   -0.179057  -0.597146  -0.119675   
O -5.84434  -1.12084   -3.685     -0.0567211  0.53194    0.125048   
C -2.72847  -2.16268   -2.39403   -0.693116  -0.370901   0.00428872 
C -1.60292  -1.62992   -1.8375    -0.422681   0.0844578  0.142436   
C  2.67032   0.33779    0.0183825 -0.0328697  0.389031   0.3585     
C  3.81528   0.868406   0.499987   0.818937   0.123294   0.653647   
H  6.21886   2.25442    3.90488    0.0705313 -0.2213     0.366732   
H  5.11522   0.931543   4.44996    0.255169  -0.0214468 -0.0145683  
H  4.50985   2.46807    3.8332    -0.776308   0.491476   0.413675   
H  7.2312    1.99232    2.1421    -0.0650033 -0.281781  -0.260532   
H  6.90109   0.411829   1.34125    0.0971886 -0.160443   0.102895   
H  6.29625   1.9175     0.621094   0.280084  -0.185174   0.407702   
H  3.56901  -0.315053   3.63346    0.0265339  0.0632355  0.588406   
H  1.57228  -1.24704    2.79601   -0.101117   0.245774  -0.219195   
H  0.216091 -1.48076    0.230833  -1.41083   -0.17155   -0.0939688  
H  0.274652  0.969056  -1.62032    0.196772   0.10571    0.606948   
H -2.15188   1.63254   -2.48919    0.292229   0.785443   0.169703   
H -4.21694   0.765566  -3.32267    0.0252197 -0.204199  -0.0579474  
H -2.92754  -3.23623   -2.35101    0.0642504  0.423158  -0.238278   
H -0.865337 -2.24044   -1.36953    0.168338  -0.515558   0.0359025  
H  2.38303   0.593328  -0.979641   0.0675432 -0.080473  -0.39223    
H  4.42318   1.46724   -0.15256    0.222092   0.0198659 -0.029145   
36
Energy=-232.941143675 Properties=species:S:1:pos:R:3:forces:R:3
C  5.82455   3.10898    1.06631    0.455286     0.0209275  -0.142022 
N  5.72818   1.88188    0.346314   0.302632    -0.667253   -0.262791 
C  6.9332    1.28949   -0.225093  -0.827373     0.356534   -0.601406 
C  4.53802   1.1898     0.377183   0.520293    -0.472687   -1.05531  
C  3.64526   1.25451    1.42977    0.108152    -0.394373    0.189384 
C  2.44081   0.595315   1.40269   -1.11504     -0.317631    0.0149356
C  2.01298  -0.119549   0.278387   0.76346      1.35702    -0.708997 
C  0.694811 -0.648053  -0.0312869 -1.48614     -0.919954    0.186425 
C -0.522453 -0.0936638 -0.250175   1.14762      2.30476     1.11988  
C -1.85168  -0.647929  -0.266132  -0.168678    -1.46286    -1.07761  
C -3.04549  -0.185073   0.309418   1.25014      0.205553   -0.0802603
C -4.19655  -0.905088   0.224509  -0.577307    -0.617547   -0.500035 
C -4.22244  -2.07153   -0.549401   0.000715095  0.552453    0.155855 
N -5.44002  -2.79503   -0.691365   0.14968     -0.456862   -0.32535  
O -5.32022  -3.94966   -1.04328   -0.0904468   -0.538165   -0.117028 
O -6.50757  -2.25915   -0.503851  -0.0264241    0.454798    0.286961 
C -3.07577  -2.50917   -1.21921   -0.567616    -0.707963    0.182818 
C -1.92127  -1.80062   -1.05941   -0.103839    -0.0894368   0.440224 
C  2.96291  -0.210513  -0.763153  -1.1518      -0.168856    0.135226 
C  4.16623   0.402503  -0.737707   0.644343     0.598762    0.59967  
H  6.68059   3.65233    0.669804   0.195194     0.0514187   0.342043 
H  5.87564   3.00483    2.15235    0.24227      0.00238907  0.0649697
H  4.9626    3.68635    0.80711   -0.750795     0.533135    0.0944009
H  7.6012    2.10993   -0.509354   0.0200917   -0.313518    0.0906367
H  7.42166   0.598963   0.456577   0.15747     -0.00650442  0.209603 
H  6.65899   0.72927   -1.14118    0.312686     0.311629    0.492807 
H  3.93145   1.71278    2.34579    0.135432     0.482054    0.386844 
H  1.83245   0.640596   2.30772   -0.0708602   -0.0105799  -0.399331 
H  0.76468  -1.7326    -0.0931906 -0.353902    -0.228262    0.174212 
H -0.615674  0.99998   -0.336872   0.55361     -0.0949551   0.486344 
H -3.0798    0.725593   0.84997    0.266877     0.64899     0.483101 
H -5.08545  -0.569297   0.743095   0.00201476  -0.115751   -0.176329 
H -3.09091  -3.44816   -1.77782   -0.162405     0.459233    0.0752015
H -1.00271  -2.11859   -1.49633    0.238912    -0.317163   -0.394283 
H  2.66304  -0.683543  -1.67431   -0.12339     -0.411791   -0.310957 
H  4.79986   0.335705  -1.60259    0.109133    -0.02755    -0.0598291
36
Energy=-231.942614721 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88052  -1.13242   -0.739954   0.0580389    0.367237   0.626852 
N  5.68521  -1.85933   -0.46012   -0.683804    -0.754722  -0.4385   
C  5.73517  -3.31736   -0.426001  -0.353811     0.52036   -0.994218 
C  4.54596  -1.17896   -0.091884  -0.342238    -1.12051   -0.67968  
C  4.56181   0.0137909  0.605429  -0.282102    -0.0674738  0.339424 
C  3.40793   0.694613   0.907116  -1.43776      1.16107    0.409932 
C  2.1542    0.260635   0.462199  -2.05539     -2.66952   -2.58135  
C  0.688354  0.642176   0.286997   1.0881       2.37861    3.18769  
C -0.524007  0.242183  -0.16817    2.25082     -1.50524   -0.155175 
C -1.80246   0.851733   0.0367476 -0.312838     1.57104    0.30261  
C -2.21514   1.4099     1.25692    0.441193    -0.499531  -0.551504 
C -3.43111   2.00599    1.38599   -1.09506      0.403981  -0.31549  
C -4.23938   2.17129    0.254816   0.703266     0.0670911 -0.204869 
N -5.47964   2.86205    0.355344  -0.783501    -0.102889   0.162483 
O -6.32208   2.35269    1.064     -0.0758374   -0.10008    0.370289 
O -5.65929   3.87851   -0.27434    0.346841     0.0959321 -0.284737 
C -3.81595   1.71604   -0.997569  -0.841111     0.197865   0.20936  
C -2.62098   1.06363   -1.08037    0.442912    -0.7263     0.36963  
C  2.16029  -0.984226  -0.205423   0.686744    -0.0361117 -0.343133 
C  3.28266  -1.68407   -0.479154   0.958895    -0.303248   0.0469318
H  6.6217   -0.114325  -1.02585    0.0290515   -0.0628237 -0.388037 
H  7.55548  -1.59888   -1.46091   -0.412493    -0.0328623 -0.034987 
H  7.37221  -1.05725    0.206669   1.23296      0.267239   0.688829 
H  6.68654  -3.6286    -0.871172  -0.259286    -0.0351854  0.247351 
H  5.61948  -3.71371    0.578796   0.123049     0.0297643  0.177307 
H  4.9107   -3.71812   -1.04881    0.465896    -0.031558   0.264794 
H  5.46557   0.365735   1.04173    0.55292      0.288265   0.0276383
H  3.50891   1.588      1.5259    -0.181256    -0.0679982 -0.247941 
H  0.705637  1.47696    0.985429  -1.2226       0.926767  -0.186896 
H -0.605577 -0.68089   -0.762766   0.142628     0.444971  -0.0974102
H -1.60339   1.36006    2.12061    0.577364    -0.255133   0.487157 
H -3.76201   2.35824    2.35463   -0.0638446    0.0772949 -0.163054 
H -4.4752    1.80199   -1.86473    0.321565     0.175907   0.324055 
H -2.27392   0.642355  -1.9957     0.000268897 -0.0785148 -0.607707 
H  1.24116  -1.32926   -0.629716  -0.133004    -0.320184   0.0400149
H  3.20172  -2.58957   -1.05141    0.113421    -0.20351   -0.0076615
36
Energy=-232.183472874 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00896  -0.680461    0.11449    0.654043    0.883571    -0.111653 
N  6.04241   0.115663    0.79961   -0.936665    0.000265475  0.229013 
C  6.44022   1.12757     1.77233    0.224758   -0.268375    -0.83369  
C  4.72642  -0.0181371   0.416664  -0.288606    0.351583     1.23107  
C  4.33533  -0.345766   -0.867415  -0.057052    0.151116     0.0723848
C  3.01557  -0.526692   -1.20129   -1.83182    -0.200958    -0.446877 
C  1.99478  -0.463979   -0.246203  -0.0428369   2.15421      2.02007  
C  0.496386 -0.433453   -0.0910451 -0.643538   -0.951643    -3.63576  
C -0.455272  0.51488    -0.269938   2.78613     0.334818    -0.166324 
C -1.85867   0.367397   -0.517163  -1.40655    -1.42311      0.673445 
C -2.40461  -0.391737   -1.56423    0.809053    0.525505     0.565292 
C -3.75002  -0.5314     -1.70889   -1.2884      0.190848     0.266565 
C -4.60471  -0.00768595 -0.731435   0.740143    0.29629     -0.184398 
N -6.01288  -0.184785   -0.838672  -0.805131   -0.440346     0.10346  
O -6.50771  -0.925369   -0.0152334 -0.0476676  -0.0538796    0.29702  
O -6.64414   0.362268   -1.71287    0.366737    0.182844    -0.243116 
C -4.08976   0.668854    0.378577  -0.958329    0.0887963   -0.335211 
C -2.74017   0.849224    0.459377   0.659462    0.248954    -0.513604 
C  2.41525  -0.0803279   1.04664    0.0337502  -0.598075    -0.192806 
C  3.7053    0.135889    1.38344    1.17299    -0.11378     -0.121151 
H  7.31796  -0.117368   -0.764539   0.261449   -0.324501    -0.663024 
H  6.72305  -1.7041     -0.137229  -0.352093    0.353541     0.11374  
H  7.8572   -0.700666    0.765323   0.787956   -0.393468     0.38077  
H  5.71582   1.94789     1.72256    0.181332   -0.187936     0.17959  
H  6.49807   0.710327    2.77365   -0.05863     0.0172781    0.265649 
H  7.43979   1.52823     1.51045   -0.467994   -0.196245     0.0331168
H  5.04346  -0.335141   -1.66079    0.47029    -0.262712    -0.34692  
H  2.79284  -0.708606   -2.25415   -0.142313   -0.0384839    0.296338 
H  0.19934  -1.46962    -0.242992  -0.718469   -0.105111     0.433608 
H -0.172127  1.57887    -0.265446   0.209061   -0.390845     0.149866 
H -1.78638  -0.856381   -2.28851    0.663915   -0.160076    -0.430355 
H -4.15151  -1.05359    -2.56793   -0.0804526   0.0164526    0.15779  
H -4.76582   1.11974     1.10906    0.235899   -0.360096    -0.204008 
H -2.29507   1.40784     1.25032    0.00624539  0.254325     0.544153 
H  1.68883  -0.0861265   1.83161   -0.350386    0.275071     0.300529 
H  3.94299   0.358302    2.40716    0.213718    0.144166     0.115434 
36
Energy=-232.68878057 Properties=species:S:1:pos:R:3:forces:R:3
C  6.58769    0.583065  -1.72216    0.0110417  -0.124467   0.175135 
N  5.38723    0.604943  -2.49145   -0.365856    0.259766  -1.07189  
C  5.46709    0.860393  -3.92572    0.677643    0.239894   0.570757 
C  4.19165    0.240993  -1.91308   -0.25261     0.773756  -0.795199 
C  4.09103   -0.667584  -0.876976  -0.312349   -0.356774  -0.259153 
C  2.88782   -0.965089  -0.285566  -0.911227   -0.208828   0.646988 
C  1.70403   -0.31154   -0.645623   1.2697      1.1942    -0.0519325
C  0.414052  -0.284975   0.0283246 -1.51844    -0.500628   0.953057 
C -0.0414805  0.205377   1.2069     2.48028     0.676069  -1.31105  
C -1.3244     0.0773434  1.83447   -1.82693    -1.04333   -0.405885 
C -2.523      0.60923    1.33335    1.15322    -0.0776598  0.187007 
C -3.71072    0.386323   1.95801   -0.872398   -0.592957   0.888178 
C -3.75878   -0.484438   3.0533     0.670449   -0.0700574 -0.747512 
N -5.00723   -0.784993   3.66711   -0.732903   -0.0364108  0.851019 
O -5.31717   -0.0895135  4.61136    0.0101495   0.214138   0.0700293
O -5.67474   -1.71161    3.26989    0.2468     -0.0523664 -0.370267 
C -2.59853   -1.11103    3.51831   -0.929103    0.214332   0.592464 
C -1.41361   -0.814415   2.91133    0.535116    0.758152  -0.373832 
C  1.82528    0.575564  -1.73823   -0.777453   -0.235608   0.943288 
C  2.99495    0.852848  -2.35419    1.07711    -0.236726  -0.032172 
H  6.64852    1.49548   -1.13135    0.375452    0.359809  -0.0366025
H  7.49555    0.414145  -2.30541   -0.265133    0.145952  -0.0372779
H  6.46484   -0.214955  -1.02103    0.497574   -0.572846   0.550899 
H  5.61179   -0.0962264 -4.43961   -0.11309     0.111192  -0.234161 
H  4.58139    1.37467   -4.28788    0.0846012  -0.170661  -0.0824723
H  6.3451     1.50418   -4.13282   -0.444298   -0.29744    0.134432 
H  4.9309    -1.2589    -0.601331   0.484861   -0.208396   0.307189 
H  2.89097   -1.74951    0.473313  -0.192537    0.343809  -0.054384 
H -0.308446  -0.786536  -0.61308   -0.390086   -0.119737   0.230615 
H  0.614261   0.839702   1.82326    0.220923   -0.524958  -0.227228 
H -2.5351     1.22213    0.469115   0.271099    0.484194  -0.579019 
H -4.61033    0.871109   1.60093    0.00422172 -0.16544    0.066702 
H -2.63623   -1.7476     4.40563   -0.0467031   0.098873  -0.465067 
H -0.48922   -1.21451    3.25945    0.342394   -0.392342   0.292415 
H  0.968626   1.15553   -2.00965   -0.484937    0.0742261 -0.208931 
H  3.00731    1.59198   -3.13361    0.0234186   0.0392764 -0.116141 
36
Energy=-232.370240228 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76887   -1.31805   1.12918    0.504518   0.33553   -0.105019 
N  6.0608    -0.371574  0.331494  -0.658731   0.566225  -0.718059 
C  6.78616    0.64382  -0.424683   0.351928  -0.395994   0.882315 
C  4.70851   -0.549218  0.141354   0.337806   1.26901   -0.153866 
C  4.09071   -1.78487   0.166178  -0.312701  -0.044224  -0.3444   
C  2.731     -1.92043   0.0291113 -1.77257   -0.463564  -0.0451628
C  1.88242   -0.81206  -0.068632  -0.508312   4.26819    0.258699 
C  0.434725  -0.332751 -0.0293203  0.0398589 -4.27226   -1.02652  
C -0.390181   0.737496 -0.134638   1.98634    0.243745   0.0271738
C -1.81705    0.718365 -0.205746  -0.374823  -0.593003   0.601259 
C -2.56849   -0.463172 -0.305705   0.280941   0.33073   -0.156113 
C -3.92532   -0.431998 -0.398533  -0.710145   0.240257   0.103409 
C -4.59505    0.791247 -0.274778   0.0857159 -0.441647  -0.0318406
N -6.01756    0.823576 -0.314465   0.152684   0.494272   0.2014   
O -6.51339    1.92429  -0.196356  -0.502947   0.510679  -0.0215941
O -6.66234   -0.193308 -0.424872   0.143611  -0.51772   -0.131312 
C -3.88292    1.97765  -0.0739445 -0.560453   0.127829  -0.378948 
C -2.52032    1.92029  -0.0520707  0.496144  -0.198203  -0.330253 
C  2.54194    0.43506  -0.140433   0.704929  -0.0242393  0.411822 
C  3.88095    0.583168 -0.0427405  0.905218  -0.222868   0.0607359
H  7.71325   -0.858854  1.41647    0.246745  -0.252533  -0.15988  
H  6.91584   -2.29588   0.665315   0.213915   0.0430753 -0.123831 
H  6.21103   -1.43661   2.03377   -0.420176  -0.398883   0.700798 
H  7.40625    0.139393 -1.1738    -0.0303227  0.212696  -0.106721 
H  6.11138    1.35947  -0.885768   0.0866318 -0.265131  -0.0773295
H  7.45354    1.19818   0.264912  -0.217007  -0.184241  -0.293199 
H  4.67395   -2.67414   0.159655   0.326252  -0.449636   0.243837 
H  2.33797   -2.93767  -0.0153714 -0.0995541  0.26714    0.127787 
H -0.012542  -1.3179   -0.149316  -1.36913    0.013996   0.398722 
H  0.0348858  1.75283  -0.160609  -0.174251  -0.376806   0.164331 
H -2.10007   -1.413    -0.338827   0.501733  -0.532421  -0.129508 
H -4.47911   -1.34882  -0.555292  -0.111649   0.179734   0.0997171
H -4.40997    2.93387  -0.0310788  0.137972  -0.460607   0.164063 
H -1.92311    2.79837   0.037756   0.0804057  0.607244   0.128919 
H  1.94096    1.31976  -0.143533   0.0499297  0.26038   -0.222494 
H  4.2934     1.57505  -0.0394044  0.189501   0.123248  -0.018937 
36
Energy=-233.088221119 Properties=species:S:1:pos:R:3:forces:R:3
C  5.98948   -1.00566    2.87353   1.18187     1.03591   -0.558959 
N  4.64945   -1.13758    3.28632  -0.0523494  -0.773545   1.70489  
C  4.32259   -1.44391    4.67887  -0.337095    0.890078  -0.457553 
C  3.64011   -0.968547   2.36985  -0.82592     0.297809  -0.969951 
C  2.90738    0.22053    2.37815  -0.182442   -0.0106786  0.35505  
C  1.9447     0.503571   1.44428  -0.739516    0.173481   0.376287 
C  1.57036   -0.450866   0.50203   0.413327   -0.402171   0.17559  
C  0.485795  -0.236518  -0.413017 -0.277701    1.13027   -0.437449 
C -0.0383993  0.955169  -0.82001   0.27431    -0.349841  -0.426741 
C -1.06611    1.10229   -1.86803   1.00132     0.153594   1.51183  
C -1.97519    0.134569  -2.20122  -0.707741   -1.13132   -0.884798 
C -2.7852     0.294759  -3.32164  -0.150061   -1.08142    1.06084  
C -2.80625    1.48626   -3.98018   0.218661    1.13491   -0.387505 
N -3.65566    1.60963   -5.10753  -0.358975   -0.857864  -0.502876 
O -4.19045    0.596613  -5.55396   0.30702     0.53914    0.375852 
O -3.79228    2.70603   -5.58846  -0.150157    0.764051  -0.347033 
C -1.99106    2.56815   -3.57142  -0.722019   -1.47519   -0.0648429
C -1.1562     2.32013   -2.52673   0.983716    1.12843   -0.184777 
C  2.2992    -1.66902    0.475479 -0.00657472  0.832032  -0.109643 
C  3.33943   -1.90085    1.35411  -0.160825    1.29389   -0.0813911
H  6.06551   -1.24464    1.8184    0.170332   -0.644295  -0.202619 
H  6.79841   -1.49463    3.45653  -0.941455   -0.0882025 -0.225618 
H  6.2211     0.0753996  2.85892   0.405945    0.181296   0.320725 
H  4.29875   -2.51634    4.74082   0.307081   -0.694005   0.629876 
H  5.0184    -0.972665   5.42219  -0.575748   -0.443784  -0.805208 
H  3.28051   -1.12178    4.86777   0.541034    0.145399   0.0550822
H  3.07725    0.957141   3.14209   0.291077    0.0634994  0.218665 
H  1.37211    1.43124    1.55402   0.332724   -0.34325   -0.281396 
H  0.135471  -1.14601   -0.843361 -0.469366   -0.403341  -0.341286 
H  0.432783   1.90838   -0.535706 -0.287569   -0.619498   0.107902 
H -2.03722   -0.810214  -1.69158   0.167651   -0.0763093  0.21744  
H -3.45371   -0.506785  -3.64075   0.240325    0.283017   0.0853363
H -2.00313    3.5053    -4.05855  -0.156403    0.559685  -0.451135 
H -0.445792   3.1061    -2.29484  -0.0441111  -0.0481124  0.286404 
H  2.09874   -2.35822   -0.333455 -0.0523739  -0.133532   0.165612 
H  4.01107   -2.69333    1.18286   0.362017   -1.03012    0.0733997
36
Energy=-231.983754654 Properties=species:S:1:pos:R:3:forces:R:3
C  4.28941    3.63676  -3.43173   -0.0857509 -0.47276   -1.4689    
N  3.5763     3.71781  -2.21986    0.0385069  1.29235    1.88478   
C  3.36993    4.97585  -1.49926    0.762975  -0.154768  -0.504709  
C  3.02653    2.58456  -1.67143   -0.483402  -1.57999    0.262755  
C  1.65137    2.37087  -1.79037    0.108403   0.325033  -0.00173347
C  1.03892    1.22678  -1.34886   -0.570415  -0.0811325  0.733172  
C  1.75912    0.264635 -0.645647   1.31684    1.49       0.743848  
C  1.02372   -0.794859  0.0027326 -0.803195  -1.13327    1.78184   
C  0.543988  -0.93059   1.27237   -2.0992     1.7332     0.336244  
C -0.513836  -1.8742    1.83215    2.45749   -0.0778751 -2.39891   
C -1.13823   -1.93888   3.04865    0.0957193  0.171465   1.13957   
C -1.67175   -3.14419   3.49549   -0.376219   1.26146    0.461078  
C -1.73732   -4.21203   2.65333    0.264994  -0.827062  -1.1801    
N -2.28526   -5.41876   3.15488   -0.624284  -0.958178  -0.972221  
O -2.70021   -6.24707   2.34666    0.398891   0.535733   0.357215  
O -2.3504    -5.55873   4.34996   -0.0014044 -0.0922704  0.69793   
C -1.24022   -4.13842   1.33062   -0.663125   0.358269   1.41443   
C -0.649858  -2.96335   0.983383   0.294725  -1.0552    -0.981053  
C  3.15868    0.460935 -0.509507  -0.945304  -0.414782  -0.449196  
C  3.78307    1.5673   -1.05164   -1.20439   -0.021224  -0.779552  
H  4.89655    2.73821  -3.41839    0.775869  -0.0226267  0.124691  
H  4.87004    4.50974  -3.79799   -0.393145  -0.446509   0.872443  
H  3.56353    3.38527  -4.22697   -0.0943281  0.38459   -0.354085  
H  2.91784    5.62069  -2.23022   -0.716774   0.822274   0.0532782 
H  2.78795    4.9149   -0.542      0.569557  -0.27576   -1.18282   
H  4.37198    5.40854  -1.31471   -0.289404  -0.060179   0.404212  
H  1.02199    3.1213   -2.23285    0.0718989  0.253706  -0.228833  
H -0.0521349  1.16014  -1.42392    0.461205  -0.217078  -0.0708137 
H  0.880937  -1.57747  -0.705945  -0.314637  -0.781168  -0.329906  
H  0.50899   -0.071847  1.95996    0.980826  -0.0295801 -0.432318  
H -1.15847   -1.11586   3.74035    0.207754   0.282551   0.0322592 
H -2.09786   -3.2236    4.49715    0.187255   0.0488574 -0.34252   
H -1.29488   -4.94965   0.656385  -0.144127  -0.696646  -0.290859  
H -0.160173  -2.95029   0.0157907 -0.208807   0.0905407  0.139616  
H  3.7402    -0.342371 -0.0781386  0.0139718  0.156731   0.188896  
H  4.8315     1.59157  -1.14468    1.01103    0.191311   0.340258  
36
Energy=-232.156587857 Properties=species:S:1:pos:R:3:forces:R:3
C  1.61305    0.0462509 -5.65347   1.65969    -0.995673  -0.983634  
N  1.9763     1.06884   -4.7464   -0.0887373   1.29124   -0.160925  
C  2.24648    2.44686   -5.15703  -0.504429   -0.47855    0.671358  
C  1.9311     0.768674  -3.40657  -0.392237   -0.457901   1.67445   
C  0.814051   1.15364   -2.66168   0.0128826   0.291739   0.0214766 
C  0.651733   0.817132  -1.34282  -0.0865184   0.772902   0.419462  
C  1.66778    0.16576   -0.648354  0.232401    0.372532  -0.438765  
C  1.562     -0.0846283  0.760994 -1.11314    -0.347663   1.19363   
C  0.493159   0.116355   1.58423  -2.22791    -1.12124   -0.167994  
C  0.113262  -0.45072    2.9406    2.72446     0.479171  -1.71935   
C -0.786056   0.0299683  3.85389  -0.497982    0.849675   0.51562   
C -0.647778  -0.286813   5.20208  -1.17912     0.153542  -0.361451  
C  0.266661  -1.21754    5.5911    0.965818   -0.922701  -0.57725   
N  0.376005  -1.51533    6.97211  -0.814526   -0.885706   1.37058   
O -0.497424  -2.21262    7.48436   0.584132    0.560362  -0.636275  
O  1.3046    -1.04969    7.5828    0.476412    0.149142   0.0758988 
C  1.11412   -1.85409    4.6537   -1.27472     0.869564   0.914973  
C  0.992943  -1.43618    3.36507   1.23592    -0.580873  -0.211523  
C  2.81475   -0.233632  -1.38374  -0.888016   -0.130084   0.287356  
C  2.92091    0.0174549 -2.7378   -1.3187      0.129251   0.219441  
H  1.86116    0.412212  -6.64377  -0.544076    0.136147  -0.429333  
H  0.640982  -0.490832  -5.65444   0.164232    0.930426   0.417077  
H  2.39668   -0.721078  -5.51317  -0.353623   -0.572043  -0.00881153
H  2.97563    2.35706   -5.9411    0.0895333   0.357585  -0.776742  
H  1.33605    3.02667   -5.46311   0.703568   -0.393105   0.139557  
H  2.7736     2.96349   -4.33203  -0.565086   -0.226462  -0.252996  
H  0.0394735  1.74679   -3.11251  -0.0941613   0.0373289 -0.359125  
H -0.223169   1.20787   -0.811461  0.336155   -0.413132  -0.20872   
H  2.44232   -0.552056   1.13735   0.546459   -0.140404   0.566729  
H -0.485041   0.418023   1.17979   0.71005     0.607465  -0.436876  
H -1.55823    0.733859   3.59995   0.00662127  0.251863  -0.250822  
H -1.31095    0.157849   5.94619   0.204769   -0.104632  -0.309815  
H  1.81943   -2.58946    4.932     0.42548    -0.500949   0.363193  
H  1.72555   -1.83269    2.67062  -0.269783   -0.0166855 -0.0813915 
H  3.54645   -0.85024   -0.87979   0.14717     0.159762  -0.0459875 
H  3.65435   -0.473453  -3.31185   0.987011   -0.111895  -0.433029  
36
Energy=-232.434805143 Properties=species:S:1:pos:R:3:forces:R:3
C -4.17031  -0.852339    1.9397    0.265853   1.53731     1.03037  
N -3.28206  -1.63704     1.17574  -0.657263  -1.78072    -1.28286  
C -3.64856  -2.97038     0.695404  0.360533   0.43611     0.563142 
C -2.06837  -1.12724     0.782882  1.27984    0.946918   -0.487132 
C -1.92059  -0.655724   -0.523525 -0.0806165 -0.222039   -0.0304507
C -0.772225 -0.0534037  -0.967856  0.791776  -0.419003   -0.745292 
C  0.355446  0.00822163 -0.153311  0.12668   -0.889391    1.33581  
C  1.67188   0.36384    -0.631667  1.60896    1.26997     0.830711 
C  2.68937   0.887296    0.110791 -0.11858   -0.869278    0.751483 
C  4.10197   1.26317    -0.204414 -1.26311   -0.768535   -0.981874 
C  4.5004    2.55401    -0.425621  0.2541     1.10404    -0.583378 
C  5.68742   2.81069    -1.10547  -0.585161   0.990225    0.843301 
C  6.54224   1.78972    -1.38955   0.379251  -1.13985    -0.0856537
N  7.74545   2.09962    -2.07066   0.206309   0.834493   -0.870478 
O  7.81892   3.16454    -2.6806   -0.163843  -0.637484    0.541285 
O  8.63301   1.28529    -2.03635   0.555298  -0.483941    0.0440409
C  6.23634   0.453674   -1.03812   0.137108   1.78114    -0.049717 
C  5.02237   0.256202   -0.457443 -0.408658  -1.44342    -0.157932 
C  0.230569 -0.467265    1.17866  -0.451201   0.737077   -0.499855 
C -0.964557 -0.975597    1.64886  -0.420284   0.70519    -1.02778  
H -3.92626  -1.03276     2.98089  -0.679021  -0.274778    0.889325 
H -5.26838  -0.870106    1.7745    0.816692  -0.546462   -0.273895 
H -3.85253   0.20115     1.83136  -0.299947  -0.0773765  -0.335267 
H -4.68417  -3.06276     0.96647  -0.594867  -0.289041   -0.415372 
H -3.45628  -3.16623    -0.392448 -0.179245   0.349816    0.95865  
H -3.12012  -3.71534     1.32085   0.0993392 -0.0132577  -0.480376 
H -2.7199   -0.765379   -1.23355  -0.35538   -0.00610311  0.0515849
H -0.712521  0.235254   -2.02312   0.0520599  0.146948    0.4821   
H  1.79361   0.231611   -1.68181   0.198892   0.284982   -0.681192 
H  2.66228   0.857012    1.2107   -0.755957   0.321371   -0.321394 
H  3.88881   3.40466    -0.183666 -0.344985  -0.0239644   0.0341399
H  5.97098   3.83405    -1.35753  -0.116616  -0.360798    0.0470806
H  6.8918   -0.350766   -1.23541   0.57357   -0.413823   -0.215411 
H  4.73719  -0.778652   -0.302702 -0.175531   0.0828335   0.204641 
H  1.06154  -0.304551    1.85139  -0.0806758 -0.302604   -0.0178879
H -1.11284  -1.1108      2.68239   0.0246792 -0.566552    0.935538 
36
Energy=-232.268731369 Properties=species:S:1:pos:R:3:forces:R:3
C  2.1183     5.48957   1.35961   1.96318     0.200836    0.79882   
N  1.28245    4.54563   1.99933  -0.522202    1.25817     0.742846  
C  0.291102   4.93997   3.00041  -0.387309    0.00237686 -1.2667    
C  1.35       3.23836   1.58247  -0.0992755  -1.49961    -0.69806   
C  0.394532   2.76259   0.681587 -0.252055    0.01471     0.172013  
C  0.441821   1.49985   0.150339 -0.764815   -0.343661    0.214629  
C  1.39632    0.584189  0.585564 -0.242761    0.342768    0.596433  
C  1.3823    -0.776331  0.128427 -0.445988   -0.613043   -1.04557   
C  0.59382   -1.34656  -0.827436  1.27057     0.899452   -2.76454   
C  0.930468  -2.59404  -1.63532  -0.346357    0.991787    3.16673   
C  0.891174  -2.94803  -2.95709  -0.697868    0.17146    -0.954028  
C  0.865554  -4.29178  -3.31871   0.478051    1.01534    -0.814121  
C  1.06349   -5.25327  -2.37525   0.303639   -0.534256    1.11255   
N  1.04051   -6.6094   -2.78523   0.118225   -0.411511   -1.10925   
O  1.30365   -6.86908  -3.95776  -0.14106     0.314909    0.692011  
O  0.740779  -7.44116  -1.96646  -0.0613081  -0.511002    0.5688    
C  1.26286   -4.92001  -1.01462  -0.214293   -0.0437766  -1.58336   
C  1.18695   -3.59643  -0.710873 -0.00098725 -0.89328     1.22724   
C  2.37715    1.04382   1.50347  -0.313561   -0.0798168  -0.876107  
C  2.38287    2.35042   1.95132  -0.756382    0.07064    -1.0972    
H  2.217      6.32038   2.04967  -0.252433    0.650105   -0.230728  
H  1.99158    5.84612   0.31549  -0.692482   -0.410265    0.4827    
H  3.12987    5.04736   1.4208    0.154571    0.0999626  -0.572731  
H  0.401232   4.25414   3.82017   0.13415     0.0124492   0.771235  
H  0.360516   6.01592   3.31069   0.12063    -1.1788     -0.399277  
H -0.708816   4.72415   2.57735  -0.0362167   0.481197    0.246571  
H -0.427769   3.38682   0.382912 -0.0307064   0.368464   -0.0166336 
H -0.377793   1.18072  -0.503008  0.544541    0.127819    0.117184  
H  2.15899   -1.34473   0.585351  0.432233   -0.640223    0.109348  
H -0.0814422 -0.734436 -1.44451   0.06859     0.017367    0.732754  
H  0.779704  -2.23195  -3.75145  -0.130196    0.327263    0.00599408
H  0.751717  -4.58159  -4.36479   0.0260066   0.118711    0.371507  
H  1.43324   -5.64896  -0.26945   0.103257   -0.675048    0.354026  
H  1.21532   -3.35342   0.345698  0.123381    0.12164    -0.142741  
H  3.19303    0.376238  1.74479  -0.0696759   0.0181824   0.210514  
H  3.22947    2.7386    2.44227   0.616913    0.208679    0.877139  
36
Energy=-232.769050033 Properties=species:S:1:pos:R:3:forces:R:3
C  6.29006  -2.68489  -0.23782    0.813327   0.148976   -1.41078  
N  5.60207  -1.96386   0.75731    0.601498  -0.73899     2.11903  
C  6.22003  -1.6473    2.0459     0.56499    0.283626   -1.20186  
C  4.30215  -1.58124   0.531331  -1.42057    0.305813   -0.465531 
C  4.032    -0.248166  0.213837   0.286542   0.054178    0.255005 
C  2.77646   0.195874 -0.110811  -0.245485   0.580706    0.808399 
C  1.67912  -0.656637 -0.0213623  0.929717  -0.0847944   0.897301 
C  0.363649 -0.105689 -0.209829  -0.84443    0.782811    0.161297 
C -0.209062  1.04285   0.252135   0.570586  -0.576726   -1.25285  
C -1.55039   1.48564  -0.177995   1.33706   -0.27646     1.22602  
C -2.44477   0.762809 -0.920648  -0.734065  -0.434395   -1.08905  
C -3.61694   1.3597   -1.37543    0.25211   -1.26802    -0.162795 
C -3.96399   2.59971  -0.933024   0.235324   1.07003     0.504331 
N -5.17355   3.15923  -1.41425   -0.456646   0.389717   -1.20453  
O -5.42417   3.07983  -2.61524    0.339893  -0.25137     0.845111 
O -5.88751   3.71257  -0.616657  -0.359645   0.369017    0.520787 
C -3.1376    3.32066  -0.0389232 -0.784322  -1.2046     -0.986723 
C -1.96352   2.722     0.297287   0.726785   1.2084      0.38012  
C  1.92823  -2.01643   0.302258  -0.171778   0.729286   -0.891588 
C  3.21156  -2.47672   0.523688   0.124665   1.1858     -0.70307  
H  5.57663  -3.15146  -0.908273  -0.212729  -0.63637     0.143115 
H  7.09392  -3.39428   0.0519268 -0.781056   0.370956    0.321986 
H  6.75393  -1.94178  -0.912481   0.558049  -0.00239181 -0.0543327
H  5.49573  -1.07515   2.59594   -0.295092  -0.126583    0.541915 
H  6.60928  -2.5328    2.61434   -0.475331   0.663113   -0.565879 
H  7.04112  -0.937745  1.82744    0.200243  -0.390771    0.363849 
H  4.81969   0.48289   0.226465   0.370541  -0.0466766  -0.0507609
H  2.63502   1.26768  -0.28888   -0.0615066 -0.535765   -0.202748 
H -0.179331 -0.742525 -0.869152  -0.921311  -0.356248   -0.137982 
H  0.389853  1.80499   0.773564  -0.402712  -0.685159    0.0323568
H -2.24722  -0.236847 -1.26396    0.191817  -0.127606    0.0363546
H -4.29506   0.816083 -2.03562    0.260283   0.190779    0.191029 
H -3.39516   4.27694   0.328318  -0.355543   0.634379    0.160724 
H -1.27717   3.32595   0.880687   0.048311  -0.232595    0.148958 
H  1.09808  -2.70735   0.247264   0.0228912 -0.0175672   0.243498 
H  3.40879  -3.51083   0.536423   0.0875936 -0.974499    0.4793   
36
Energy=-231.922401678 Properties=species:S:1:pos:R:3:forces:R:3
C  3.48222    4.08569   3.35364   0.832381   2.61211    0.38677  
N  3.97274    3.45655   2.18504   0.287766  -1.11713   -0.7163   
C  5.35647    3.51978   1.71447  -0.789857  -0.585929   0.380536 
C  3.0741     2.64888   1.53129  -1.03457   -1.32766   -0.75647  
C  3.13731    1.26702   1.7245    0.257565   0.0263623 -0.0574215
C  2.22537    0.400729  1.17966   0.473607  -0.530353  -0.711289 
C  1.24967    0.861482  0.299521  1.38286    0.653881  -0.136174 
C  0.426418  -0.10514  -0.377503 -0.728651  -1.95266   -1.10118  
C  0.739285  -1.25766  -1.03657   1.07692   -0.647974   1.16332  
C -0.0637588 -2.42525  -1.54633  -0.665447   2.10057    0.880578 
C -0.0380338 -2.89732  -2.83101  -0.0744175 -0.0146033 -1.08083  
C -1.11235   -3.63065  -3.32617   0.991079  -0.228053  -0.56261  
C -2.10382   -4.03552  -2.48542  -0.420139   0.0909039  1.47359  
N -3.18055   -4.77906  -3.0292   -0.665181  -1.73608   -0.0239886
O -3.23687   -5.98124  -2.77806   0.175301   0.991462   0.05217  
O -3.97097   -4.20488  -3.73462  -0.190696   0.360819  -0.270231 
C -2.0883    -3.69729  -1.11157   0.421665  -0.548753  -1.78649  
C -1.06012   -2.90383  -0.707648 -0.446856   0.674418   1.20541  
C  1.1671     2.26257   0.085106 -0.451402  -0.97411    0.593292 
C  2.02511    3.13683   0.723304  0.141126  -1.12826    0.780368 
H  4.26175    4.06801   4.10744   0.0204993 -0.512245   0.678038 
H  2.48472    3.89058   3.80117   0.842892  -0.642552  -0.850443 
H  3.49515    5.15333   3.06638  -0.598358   0.562211   0.482197 
H  5.49932    4.53982   1.4085    0.676596   0.678704   0.113425 
H  6.11282    3.17304   2.4671   -0.602068   0.353354  -0.534201 
H  5.43829    2.92627   0.783645 -0.0819474  0.0208029  0.689609 
H  3.92825    0.836905  2.31142   0.206746   0.15556    0.274673 
H  2.37786   -0.674103  1.32785  -0.354471   0.424706   0.0338524
H -0.593188   0.182343 -0.264143 -0.98913   -0.0351435 -0.537228 
H  1.75856   -1.67158  -1.00208   0.176091   1.02863   -0.172354 
H  0.740074  -2.6486   -3.53022   0.186323   0.287741   0.0111704
H -1.13615   -3.94014  -4.37252   0.0455316  0.172987   0.333883 
H -2.83904   -4.01369  -0.439296 -0.575369  -0.30906    0.334759 
H -1.11644   -2.5437    0.31379   0.270681   0.0305034 -0.0198274
H  0.333415   2.63501  -0.494371  0.160597   0.0604727 -0.164195 
H  1.81553    4.16848   0.738656  0.042332   1.00436   -0.3864   
36
Energy=-232.072389519 Properties=species:S:1:pos:R:3:forces:R:3
C -2.28643  -4.02651   2.17549   -2.25554   -1.24558    0.483525 
N -2.51864  -2.82309   1.47292   -0.459514   0.113046  -1.13143  
C -3.81531  -2.22683   1.14491    0.226027  -1.3211     0.922166 
C -1.38741  -2.16608   1.05348    1.61906    1.04119   -0.539809 
C -0.951487 -1.0442    1.76217   -0.298324  -0.103376  -0.043896 
C  0.212751 -0.385558  1.46267    0.113873   0.814324  -0.380131 
C  0.961815 -0.744789  0.345183  -1.79221   -0.820031  -0.964261 
C  2.03589   0.129222 -0.0631378  0.688363   1.34959   -1.43207  
C  2.09828   1.12968  -0.9882    -0.880577   0.309392   3.26719  
C  3.26188   2.08801  -0.99619   -0.38922   -1.80784   -1.10086  
C  3.67223   3.14954  -0.235468  -0.419842   0.80178    0.442753 
C  4.71272   3.96226  -0.675879  -0.437799  -0.0371656  1.22592  
C  5.44285   3.60016  -1.76656    0.297613  -0.709153  -0.911694 
N  6.50156   4.44954  -2.17321    0.307621   1.10732    0.361695 
O  6.70899   5.47702  -1.53074   -0.174961  -0.735846  -0.342217 
O  7.13374   4.1307   -3.14827    0.430267  -0.18588   -0.529483 
C  5.14658   2.42287  -2.49341    0.169931   1.29603    1.03294  
C  4.06305   1.71971  -2.06747    0.155478  -0.39113   -1.35114  
C  0.537149 -1.88088  -0.392911   0.607286   0.575289   0.804212 
C -0.579981 -2.60183  -0.0186585  0.239383   0.702252   1.22308  
H -2.05861  -3.82975   3.2174     0.836404   0.0920108  0.386464 
H -1.63734  -4.82919   1.76593   -0.105741   0.880481  -0.118619 
H -3.3016   -4.456     2.26232    0.2311    -0.511421  -0.106997 
H -3.76683  -1.21797   1.51146   -0.178065   0.724089  -0.347243 
H -4.13123  -2.29299   0.0704081  0.452172   0.0319921  0.807002 
H -4.55303  -2.73411   1.79592    0.0723956  0.118691  -0.574032 
H -1.53788  -0.65356   2.57371   -0.223599  -0.14834    0.223716 
H  0.455374  0.521966  2.0266     0.15689   -0.452018  -0.193594 
H  2.9027   -0.128844  0.500006   0.974412   0.24957    0.210898 
H  1.18327   1.54071  -1.44124    0.540908  -0.560298  -0.0706738
H  3.16346   3.45906   0.659824  -0.306447  -0.099293   0.114656 
H  4.99126   4.85705  -0.116423  -0.125122  -0.309286  -0.209185 
H  5.70942   2.11573  -3.33279    0.53472   -0.0376256 -0.544271 
H  3.76312   0.889475 -2.69751   -0.0355656 -0.122899   0.252156 
H  1.18411  -2.23942  -1.18186   -0.170956   0.0868574 -0.136485 
H -0.7545   -3.5574   -0.424717  -0.400425  -0.695625  -0.730285 
36
Energy=-232.678537448 Properties=species:S:1:pos:R:3:forces:R:3
C -1.13408    3.97283   3.60162   0.0188518  1.68051     1.02846  
N -0.792639   3.95192   2.23393  -0.859866  -0.0250133  -1.13108  
C -0.994183   5.04885   1.28468  -0.552258   0.108898    1.31943  
C -0.258156   2.785     1.74414   0.681982  -1.55075    -0.593149 
C  1.11372    2.72058   1.48985  -0.117163   0.2777     -0.108018 
C  1.73836    1.5698    1.08427   0.415043  -0.156472   -0.658276 
C  0.997419   0.427817  0.79133  -1.53293    0.644543   -0.598333 
C  1.64303   -0.668382  0.104435 -0.478903  -0.811898   -0.814142 
C  1.33898   -1.29861  -1.06642   1.44408    1.15006     0.920711 
C  2.21722   -2.37282  -1.58745  -1.85144    0.580516    0.372746 
C  3.48317   -2.724    -1.20276   1.24744   -0.0191182   0.0873597
C  4.18248   -3.69706  -1.91072   0.395375   0.556756    1.21171  
C  3.54799   -4.42867  -2.86779  -1.05483   -0.388894   -0.969996 
N  4.30251   -5.40517  -3.5643   -0.751907  -1.21939    -0.511666 
O  3.69575   -6.31782  -4.12143   0.212878   0.663229    0.255742 
O  5.50387   -5.31311  -3.54642   0.699956   0.091612   -0.0198035
C  2.18923   -4.19992  -3.18957   1.50216    0.00064998  0.684867 
C  1.58701   -3.17609  -2.52699  -0.952984   0.124953   -1.16995  
C -0.399911   0.469699  1.03942   0.934072  -0.118009    0.181191 
C -1.00338    1.60259   1.54951   1.33348    0.168554    0.362067 
H -0.488293   3.3198    4.17841  -0.184644  -0.618702   -0.157071 
H -2.19556    3.86388   3.90946   0.280876  -0.249052   -0.394095 
H -0.801973   4.96417   3.96151  -0.402995   0.123007    0.192655 
H -0.0274647  5.50763   1.18731   0.516782   0.419019   -0.797721 
H -1.45774    4.77914   0.299221  0.475932  -0.0256629   1.02991  
H -1.61613    5.79786   1.81151  -0.018042  -0.343841   -0.481156 
H  1.72737    3.59616   1.59873  -0.0357953  0.28022     0.1887   
H  2.80712    1.61531   0.847308 -0.384238  -0.228272    0.242354 
H  2.46172   -1.00956   0.694721  0.682056  -0.548899    0.0875432
H  0.62921   -0.85509  -1.78123   0.111329  -0.58164     0.675116 
H  4.02106   -2.21294  -0.424504 -0.0561971  0.239675    0.118365 
H  5.22051   -3.92428  -1.6616   -0.351022   0.109921   -0.106889 
H  1.67394   -4.76585  -3.91749  -0.168041  -0.519025   -0.517692 
H  0.587415  -2.92169  -2.86208  -0.0541379  0.0256068   0.285791 
H -0.957538  -0.451094  0.935781 -0.0692601  0.107845   -0.180777 
H -1.9801     1.55283   1.93937  -1.07563    0.051365   -0.0349061
36
Energy=-232.407646013 Properties=species:S:1:pos:R:3:forces:R:3
C  5.56849  -3.71746   -0.365844  0.693618  -0.620083   1.87898  
N  5.45047  -2.31826   -0.534675  0.923307   0.837743  -0.647148 
C  6.54573  -1.46218   -0.991661 -0.873494  -0.198153   0.0951116
C  4.19937  -1.76754   -0.397807 -1.7655     0.522979  -0.103804 
C  3.44867  -1.49414   -1.54348   0.168637   0.134096  -0.046166 
C  2.16096  -1.02722   -1.49097  -0.383394   0.772996  -0.319109 
C  1.57972  -0.689528  -0.271528  0.807176   0.652651   1.27087  
C  0.353933  0.0778505 -0.22688  -1.07074    0.706122   1.05865  
C -0.12132   0.897431   0.754427  1.00906    1.34763    0.550166 
C -1.2934    1.84351    0.855704  0.835712  -1.86771   -1.81576  
C -2.14867   1.95507    1.91872  -0.809896  -0.253154   0.908916 
C -3.42968   2.46636    1.73246   0.76642    0.0321801  1.32613  
C -3.77175   3.02412    0.538444  0.0933439  0.341079  -1.44318  
N -5.08879   3.52849    0.40063  -0.377556   0.56834   -1.35801  
O -5.49229   3.80606   -0.727036  0.350577  -0.250577   0.617507 
O -5.73616   3.69556    1.40315  -0.471397   0.0195703  0.563438 
C -2.85961   3.06751   -0.5424   -0.745275  -0.102088   1.51033  
C -1.6562    2.47133   -0.327243  0.327055  -0.170831  -1.42935  
C  2.32456  -0.955988   0.90748  -0.39973   -0.340625  -0.643842 
C  3.58117  -1.52619    0.847541 -0.510729  -0.336759  -1.19104  
H  6.63058  -3.93042   -0.312849  0.269568  -0.396756  -0.53618  
H  5.0344   -4.4806    -0.97059   0.172177   0.946496  -0.297548 
H  5.27048  -3.88397    0.685828 -0.384469  -0.521446  -0.0610055
H  7.42836  -1.93421   -0.60095   0.694463  -0.150996  -0.34296  
H  6.58524  -1.29816   -2.10084   0.0640357 -0.152609   0.794189 
H  6.47878  -0.493282  -0.460496 -0.203279  -0.300304  -0.471715 
H  3.87622  -1.63692   -2.51912   0.254202  -0.211111  -0.109812 
H  1.65982  -0.779924  -2.4334   -0.0110984 -0.240775   0.428962 
H -0.239137 -0.116967  -1.09025  -0.716248   0.0783271 -0.46845  
H  0.538321  1.26413    1.55559   0.209172  -1.06484   -0.0280155
H -1.91869   1.57318    2.89722   0.218409  -0.281453   0.0690035
H -4.14468   2.48252    2.55692   0.247311  -0.057539  -0.298646 
H -3.09922   3.50886   -1.47163  -0.35855    0.359086  -0.550484 
H -1.00702   2.39521   -1.19267   0.207205   0.0236321  0.202653 
H  1.82919  -0.815633   1.85851   0.162802   0.133299  -0.015371 
H  4.02409  -1.92491    1.71547   0.607099   0.0415845  0.902677 
36
Energy=-234.131585191 Properties=species:S:1:pos:R:3:forces:R:3
C  5.93871   2.86042     1.48754   0.22222     0.31519    0.368882  
N  5.69438   1.45388     1.44769  -0.252953   -0.951183  -0.275937  
C  6.79733   0.537293    1.67572  -0.14653     0.233505   0.219972  
C  4.48123   0.965035    1.01583   0.185132    0.52625    0.0902792 
C  3.37813   1.83        0.853292 -0.202243    0.0705826  0.185897  
C  2.1331    1.36329     0.478899  0.479179   -0.0404506 -0.0656542 
C  1.93302   0.00399376  0.202358 -0.171007   -0.173737   0.093017  
C  0.673198 -0.577271   -0.200426  0.588626   -0.314503   0.0896139 
C -0.487371  0.0571658  -0.41381  -0.272022    0.613355  -0.0830292 
C -1.73226  -0.550204   -0.804203 -0.0611649  -0.506978  -0.0833217 
C -1.89574  -1.94641    -0.948669 -0.16065    -0.0502394  0.041443  
C -3.10603  -2.48597    -1.34956   0.549409    0.0571919 -0.137702  
C -4.17583  -1.6525     -1.66089   0.203549    0.0863298  0.0479598 
N -5.38707  -2.2223     -2.15918  -0.1984      0.649566  -0.0552423 
O -5.43817  -3.40941    -2.37296   0.272569   -0.69131    0.049473  
O -6.32052  -1.47129    -2.37321  -0.064395    0.300919   0.0628749 
C -4.03017  -0.270195   -1.51623  -0.332823   -0.0378729  0.0656098 
C -2.84449   0.264115   -1.07783   0.123385   -0.40404   -0.0558141 
C  3.03572  -0.850282    0.358068  0.0667947   0.0294021 -0.289188  
C  4.27655  -0.387837    0.721531  0.0302111  -0.138943  -0.00840794
H  7.0097    3.017       1.64681  -0.199915    0.119613  -0.00905953
H  5.39026   3.32889     2.32936   0.189388   -0.0391247 -0.379833  
H  5.66237   3.33386     0.541875 -0.0543351   0.10329    0.0788926 
H  6.51284  -0.218153    2.41413  -0.0478594  -0.0201933 -0.076864  
H  7.12032   0.0300215   0.761741  0.00350275  0.0804766 -0.0180206 
H  7.639     1.09196     2.09556  -0.0724628  -0.0724603 -0.133236  
H  3.48667   2.88752     1.0754   -0.0405825  -0.259257  -0.0946617 
H  1.32474   2.0692      0.369232 -0.00381122 -0.0282749  0.0285191 
H  0.739535 -1.65441    -0.343021 -0.141538    0.167989   0.0569337 
H -0.515754  1.14783    -0.327769 -0.0405843  -0.372522   0.0522773 
H -1.07106  -2.62689    -0.738634 -0.270583    0.288245  -0.0558623 
H -3.21289  -3.55021    -1.50271  -0.0286593   0.0116184  0.113164  
H -4.86517   0.378608   -1.73253  -0.0695468  -0.0619652 -0.0692788 
H -2.75448   1.32476    -0.965953  0.0354974   0.322643   0.0256632 
H  2.94929  -1.90518     0.120421 -0.157056    0.122317   0.0552622 
H  5.08834  -1.09762     0.737258  0.0396592   0.0645704  0.16538   
36
Energy=-233.216758991 Properties=species:S:1:pos:R:3:forces:R:3
C  3.32656     5.40933  -0.125681   0.183032    0.407731   0.329588  
N  2.0532      4.86428  -0.474461  -1.03648    -0.165131  -0.275956  
C  0.951325    5.78792  -0.678675   0.0299283  -0.265384  -0.130959  
C  1.82688     3.5058   -0.451909   0.482117    0.17496    0.116967  
C  2.90369     2.60306  -0.321667  -0.0236257   0.113503  -0.326555  
C  2.71758     1.23472  -0.354738  -0.577497   -0.210396   0.272553  
C  1.43151     0.691233 -0.476509  -0.397439    0.748522   0.943277  
C  0.986497   -0.695684 -0.345763   0.578258   -1.18859   -0.810228  
C  1.09233    -1.57909   0.655919   0.284858    1.01637    1.40512   
C  0.730493   -2.98112   0.768624  -0.138956   -0.778042  -1.24174   
C  1.54151    -3.96627   1.37585   -0.201745    0.517293   0.0990967 
C  1.23577    -5.3118    1.26305    0.00546312  0.12221   -0.0449761 
C  0.141083   -5.72055   0.507641  -0.0167061   0.609735   0.0214155 
N -0.115301   -7.11394   0.326231  -0.0488685  -0.450315  -0.60929   
O -0.0647782  -7.85112   1.28098    0.179201    0.055239   0.620355  
O -0.344544   -7.50834  -0.802062  -0.150898    0.398737  -0.080092  
C -0.673332   -4.75673  -0.0929341 -0.160715   -0.518488   0.0529446 
C -0.396564   -3.42048   0.0532575  0.443036   -0.194812   0.180987  
C  0.363625    1.59396  -0.597726   0.0934551  -0.0159559  0.115168  
C  0.544715    2.95451  -0.556316   0.0900009  -0.0931408 -0.0840319 
H  3.47025     5.24408   0.946215   0.353346    0.154239   0.176303  
H  3.36534     6.50055  -0.317124  -0.0820237  -0.701634  -0.0541171 
H  4.1326      4.89959  -0.659782  -0.0402438   0.317031  -0.0971196 
H  0.00629057  5.23707  -0.659916   0.273634    0.47163    0.0776593 
H  0.910043    6.58069   0.0741967  0.158134   -0.155363   0.00324472
H  1.03818     6.23773  -1.66987    0.0372881   0.203466  -0.051369  
H  3.91792     2.98346  -0.243712  -0.270618   -0.216439   0.040678  
H  3.57664     0.590606 -0.250215  -0.0298577  -0.109838   0.00943519
H  0.629651   -1.01909  -1.32199   -0.231169   -0.452042   0.0963725 
H  1.39087    -1.22056   1.64592    0.497971    0.289067  -0.316044  
H  2.42135    -3.68306   1.95284   -0.245315    0.0489656 -0.252692  
H  1.88391    -6.06339   1.69027   -0.0481287   0.0532607  0.103532  
H -1.53793    -5.06816  -0.658999   0.00503596 -0.0977234 -0.0408356 
H -1.03632    -2.69684  -0.407856  -0.154525    0.209467  -0.119443  
H -0.656886    1.23068  -0.655566   0.168915   -0.121695  -0.0187922 
H -0.336757    3.57563  -0.572406  -0.00886138 -0.17644   -0.110457  
36
Energy=-232.725084959 Properties=species:S:1:pos:R:3:forces:R:3
C  2.61825   5.39608  -1.88003   -0.194062   0.12469    0.452453 
N  2.60387   4.08034  -2.43601    0.0389958 -0.752641  -0.762559 
C  2.68883   3.96158  -3.88081    0.161571  -0.120493   0.240359 
C  2.32695   2.9717   -1.66696   -0.0299329  0.424894   0.358816 
C  2.30717   3.06434  -0.258968   0.310481  -0.178627  -0.181988 
C  2.09135   1.96024   0.542568  -0.311871  -0.833079  -0.0682423
C  1.83839   0.703891 -0.0246891 -1.42151   -0.075335  -1.81936  
C  1.38961  -0.607524  0.49714    0.794857  -0.230543   2.27553  
C  0.227741 -1.25816   0.644446  -0.223151   1.72942   -1.32468  
C -0.124287 -2.48203   1.33344    0.842666  -1.22983    1.17163  
C -0.69939  -2.47753   2.62426    0.0462044  0.184018  -0.527503 
C -0.865978 -3.65331   3.33589    0.0689538 -0.0817919 -0.0452288
C -0.426388 -4.86192   2.80477    0.114295   0.595557  -0.596988 
N -0.52228  -6.05762   3.58024    0.459607  -0.658271   0.574457 
O -1.61032  -6.44972   3.92658   -0.516355   0.262476  -0.0792436
O  0.512279 -6.61764   3.89205    0.0877493  0.243476  -0.392116 
C  0.138221 -4.88194   1.5266    -0.251345  -0.498108   0.38305  
C  0.265129 -3.72337   0.801943  -0.172488   0.578808   0.360025 
C  1.85149   0.619422 -1.42565   -0.180349   0.468554  -0.137174 
C  2.05698   1.7169   -2.22497    0.129611   0.0717135 -0.0347474
H  3.06783   5.32187  -0.885396   0.0179889  0.41544   -0.198134 
H  1.5859    5.78372  -1.76648    0.359982   0.091933  -0.087345 
H  3.22138   6.08624  -2.47561   -0.181536  -0.1978    -0.064496 
H  2.76389   2.90633  -4.15955    0.0361693  0.433233  -0.0359543
H  1.82854   4.39981  -4.39547   -0.0237217  0.0437578  0.0825252
H  3.60212   4.44863  -4.22866   -0.0268784  0.165155  -0.0205749
H  2.51681   4.01606   0.220336  -0.177337  -0.401042   0.0388944
H  2.08642   2.08848   1.6137    -0.0561349 -0.0690137  0.0783264
H  2.29336  -0.99352   0.965318  -0.205077  -0.790593   0.469508 
H -0.654544 -0.889001  0.112415   0.115261   0.489253   0.158599 
H -1.03074  -1.54563   3.08147    0.20887   -0.204567  -0.233947 
H -1.26387  -3.63957   4.34037   -0.106187   0.0500307 -0.066328 
H  0.457695 -5.82068   1.10039    0.0396471 -0.0534811  0.0467574
H  0.693067 -3.75983  -0.178423   0.159102   0.0230263 -0.27129  
H  1.62365  -0.318902 -1.92001    0.0423784  0.0530015  0.193771 
H  1.96828   1.58096  -3.29113    0.04354   -0.0732183  0.0631992
36
Energy=-233.530572425 Properties=species:S:1:pos:R:3:forces:R:3
C  6.19396  -0.650875  -2.77766    0.497541    0.322263    -0.151646  
N  5.86853  -0.777345  -1.39283   -0.62284    -0.179691     1.19212   
C  6.82106  -1.39661   -0.48838    0.2443     -0.0408532   -0.541655  
C  4.60054  -0.485992  -0.940594   0.0486668   0.110288    -0.487663  
C  3.6809    0.186721  -1.77315    0.161781    0.233281     0.0843828 
C  2.42263   0.546026  -1.33074   -0.12844    -0.478543     0.295294  
C  1.99706   0.211201  -0.0380832  0.26283    -0.801173    -0.176158  
C  0.666652  0.363376   0.53281   -0.0373732   0.926977     0.0790713 
C -0.535413  0.0862495  0.0101203  0.970429   -0.601701    -0.0820338 
C -1.79147   0.400226   0.643294  -0.849643    0.180779     0.490472  
C -2.06766   0.321056   2.02693    0.302213    0.185097    -0.29231   
C -3.31862   0.643073   2.52496   -0.0251697  -0.41567     -0.105003  
C -4.34398   1.01068    1.65917    0.432897   -0.105043    -0.473492  
N -5.65977   1.24775    2.16222   -0.272908   -0.157379     0.697503  
O -6.27146   2.22347    1.7998     0.0284705   0.369753    -0.594838  
O -6.09623   0.460406   2.98121    0.286286   -0.183188     0.0139464 
C -4.08308   1.09943    0.28915   -0.348398    0.380431     0.226934  
C -2.83194   0.822058  -0.202002   0.0832572  -0.315541     0.465786  
C  2.91317  -0.464808   0.782733  -0.0584982  -0.0276757   -0.0745154 
C  4.16132  -0.830991   0.342696  -0.105753    0.123897     0.0140976 
H  7.25574  -0.883215  -2.90235   -0.140114    0.0996214   -0.057236  
H  6.0229    0.388372  -3.12352    0.126134   -0.506023     0.0383282 
H  5.61799  -1.35437   -3.38442   -0.0899314   0.0885633   -0.132637  
H  7.59712  -0.681066  -0.200957  -0.0239758   0.103529     0.0808352 
H  6.35265  -1.78914    0.419097   0.280292    0.0940571   -0.477883  
H  7.31944  -2.21175   -1.01705   -0.00678764 -0.15738      0.109958  
H  3.97809   0.480518  -2.77555   -0.15737    -0.102156     0.254675  
H  1.75965   1.0589    -2.00988   -0.0954593   0.0303898    0.0539798 
H  0.739364  0.881699   1.48728   -0.373316   -0.129695     0.0952461 
H -0.586462 -0.49232   -0.917464  -0.0359708   0.515028     0.102387  
H -1.29552   0.0114563  2.73064   -0.155569    0.0685759   -0.326517  
H -3.53832   0.537134   3.57757    0.0583745   0.0765622   -0.00192144
H -4.86863   1.40844   -0.383436  -0.0914545  -0.000976916  0.0328805 
H -2.64931   0.902997  -1.25351    0.0608834  -0.00704866  -0.306351  
H  2.62487  -0.783464   1.77877   -0.111809    0.139469    -0.118505  
H  4.77161  -1.42061    1.00824   -0.113573    0.161173     0.0724733 
36
Energy=-233.638689836 Properties=species:S:1:pos:R:3:forces:R:3
C  1.54328   3.95741  -4.14811  -0.400176     0.18663    -0.329638  
N  1.64757   4.10708  -2.73163  -0.00512178   0.0189862   0.952993  
C  1.99868   5.40653  -2.18685  -0.279946    -0.17388    -0.131333  
C  1.61076   3.00642  -1.90435  -0.051703    -0.0656655  -0.50634   
C  1.20769   1.74943  -2.40329  -0.173877    -0.0770998   0.043787  
C  1.10321   0.639399 -1.58783   0.192025     0.384707    0.0577763 
C  1.44042   0.716185 -0.229678 -0.454898     0.246413    0.05769   
C  1.32214  -0.37273   0.713837  0.528179    -0.527251    0.310286  
C  0.724594 -1.55766   0.529847 -0.369799    -0.217233   -1.49203   
C  0.650094 -2.7571    1.34237   0.0557312    0.0316145   1.59973   
C -0.568088 -3.30848   1.79955   0.262717     0.0630273  -0.422666  
C -0.5834   -4.3312    2.73252   0.0274904    0.250731    0.172544  
C  0.608449 -4.80604   3.27112   0.304914     0.493291   -0.423139  
N  0.588306 -5.79285   4.30377  -0.582106    -0.245606    0.52324   
O  1.26484  -6.78663   4.19314   0.586123    -0.0921645  -0.341871  
O -0.156148 -5.60162   5.24737  -0.120004     0.284963   -0.15865   
C  1.82077  -4.27439   2.8233   -0.0677671   -0.683197    0.0708031 
C  1.83989  -3.29016   1.86703  -0.517395     0.172863    0.0208262 
C  1.84821   1.96707   0.259187  0.301427    -0.227118   -0.0550061 
C  1.96144   3.07002  -0.55093   0.0696271    0.0538761   0.0268195 
H  1.36893   4.94533  -4.58461  -0.0181134   -0.174166   -0.0492635 
H  0.683421  3.30705  -4.40613   0.475798     0.41008    -0.0156418 
H  2.46654   3.55546  -4.57336  -0.0257628   -0.160355   -0.141312  
H  1.46479   5.57494  -1.24691   0.0570113   -0.0625651  -0.0783965 
H  3.07221   5.51198  -2.00404   0.031333    -0.0115169  -0.0482683 
H  1.67423   6.1843   -2.88121   0.115998    -0.0819318   0.00400816
H  0.920056  1.65181  -3.44597   0.165835    -0.108324    0.306701  
H  0.790419 -0.297191 -2.0223   -0.0132896   -0.0147658   0.0354258 
H  1.84179  -0.163701  1.64723  -0.269953    -0.177678    0.0863512 
H  0.26404  -1.77113  -0.439732 -0.170144     0.460421    0.0782167 
H -1.52106  -2.94251   1.41855   0.352796     0.00790847  0.0634075 
H -1.51778  -4.71812   3.11294  -0.00464496  -0.0250397  -0.0935586 
H  2.74876  -4.65709   3.21993   0.000221801 -0.0427299   0.0816534 
H  2.77855  -2.90077   1.53106   0.248806     0.186178   -0.077683  
H  2.15853   2.07659   1.29285  -0.143591    -0.147583   -0.0600643 
H  2.36129   3.97106  -0.113572 -0.107739     0.0641817  -0.0673974 
36
Energy=-232.412721276 Properties=species:S:1:pos:R:3:forces:R:3
C  5.98036   2.55128   2.42587    0.416867    0.383255  -0.274561  
N  4.56691   2.73995   2.34619   -1.16573    -0.383053  -0.20317   
C  3.93551   3.72921   3.20144    0.567424    0.0112704  0.0820325 
C  3.77953   1.87596   1.61767    0.537592   -0.110649  -0.0171238 
C  4.36569   0.955644  0.722757  -0.373046    0.0718634 -0.218093  
C  3.6026    0.116579 -0.0657403 -0.819868   -0.458649  -0.199539  
C  2.20441   0.121477  0.0303742 -3.12282     1.36235    1.56016   
C  1.00018  -0.55142  -0.561886   2.99147    -1.453     -1.8937    
C -0.333885 -0.637336 -0.473226   1.48572     1.87804    0.397445  
C -1.16353  -1.41884  -1.36223   -0.799846   -1.05503   -0.689799  
C -1.49785  -1.15357  -2.7094     0.483721    0.137953   0.581064  
C -2.34202  -1.99431  -3.4145    -0.150048   -0.0017213  0.134822  
C -2.91338  -3.09839  -2.78951    0.492616    0.334971   0.496191  
N -3.85043  -3.9109   -3.49802   -0.837496   -0.239009  -0.0666677 
O -3.52661  -4.39954  -4.55343    0.492208    0.0739563 -0.340218  
O -4.9602   -4.04964  -3.01811    0.26043     0.0904853  0.368762  
C -2.58641  -3.37632  -1.45956   -0.38639    -0.334762  -0.369602  
C -1.71617  -2.56816  -0.771739  -0.0921718   0.422307  -0.483137  
C  1.62738   1.03337   0.927866   0.839166    0.650143   1.05735   
C  2.38373   1.86236   1.71927   -0.141825    0.120676   0.0654719 
H  6.45556   3.53669   2.43299    0.126937   -0.0536131 -0.0187763 
H  6.34433   1.99659   1.53774   -0.0236827   0.530371   0.832211  
H  6.26403   2.02989   3.34373    0.0835059  -0.159541   0.00507576
H  3.80728   4.67306   2.66332   -0.0976687   0.0118777 -0.0879116 
H  2.96047   3.40422   3.57654    0.415913    0.0471701  0.0120697 
H  4.59647   3.93173   4.04669   -0.088837   -0.074443   0.0626966 
H  5.44508   0.932995  0.605046  -0.454768   -0.283153  -0.154993  
H  4.10326  -0.567883 -0.732555  -0.00175801 -0.0856708 -0.104497  
H  1.5374   -1.15229  -1.29353   -0.991658   -0.845359  -0.769699  
H -0.859682  0.022604  0.223752  -0.089185   -0.444119  -0.0751878 
H -1.08929  -0.283223 -3.22206   -0.0610075  -0.211983   0.287302  
H -2.63097  -1.76272  -4.42957    0.134267   -0.0203484 -0.0186969 
H -3.00761  -4.24577  -0.978334  -0.0805824  -0.0358558 -0.0291798 
H -1.47191  -2.80157   0.243856   0.0909933  -0.0559208  0.286217  
H  0.55246   1.05417   1.0723     0.346711    0.060927  -0.0690245 
H  1.86473   2.47277   2.44114    0.0128439   0.118261  -0.145303  
36
Energy=-232.651652172 Properties=species:S:1:pos:R:3:forces:R:3
C -1.66985  -1.52032     4.89824  -0.517649  -0.0434808    0.187569  
N -1.14755  -2.13817     3.72133   0.46098   -0.442265    -0.862155  
C -1.24029  -3.58141     3.59032  -0.201689   0.272831    -0.143386  
C -0.401847 -1.41142     2.81969  -0.139542   0.249568     0.353433  
C -0.357482 -0.00313201  2.89841  -0.0577277 -0.13993     -0.0791508 
C  0.332289  0.758509    1.97527   0.715719   0.0115891   -0.604591  
C  1.05591   0.147211    0.942367 -0.625193  -2.44902     -2.04782   
C  1.76441   0.569323   -0.301618  0.445307   2.78079      1.64115   
C  1.72819   0.386349   -1.62833  -2.13557   -0.482704     0.310406  
C  2.34354   1.21362    -2.65185   1.32769    0.0533961   -0.125058  
C  1.79607   1.69484    -3.86252  -0.194456  -0.444571     0.698823  
C  2.58349   2.35691    -4.78894   0.201654  -0.150271     0.0212645 
C  3.94603   2.52168    -4.56     -0.398178  -0.420861     0.774198  
N  4.77094   3.12616    -5.55723   0.559739  -0.0129343   -0.974398  
O  4.79685   4.32939    -5.65254  -0.257062   0.339955     0.338448  
O  5.39131   2.3905     -6.30227  -0.143118  -0.202762     0.390133  
C  4.49947   2.05652    -3.36407   0.274001   0.446894    -0.398417  
C  3.71228   1.43792    -2.42536  -0.288519   0.295223    -0.486767  
C  1.01457  -1.25407     0.873793 -0.300981  -0.529203     0.753866  
C  0.337024 -2.01407     1.79517   0.147218  -0.145186     0.131736  
H -2.18145  -2.28627     5.48858   0.0322522  0.174107    -0.0442664 
H -2.40747  -0.736758    4.63204   0.301423  -0.271875     0.233515  
H -0.868623 -1.09773     5.51001  -0.0544154  0.155382     0.0438981 
H -1.03721  -3.87261     2.5555   -0.13849    0.0297335    0.309623  
H -0.545114 -4.11294     4.24698   0.0250643  0.0513211    0.049679  
H -2.26079  -3.89776     3.81579   0.0153208  7.85889e-05  0.121882  
H -0.919743  0.51016     3.6729    0.239764  -0.0805137   -0.217294  
H  0.332946  1.83186     2.08351  -0.0266686  0.0970638   -0.10309   
H  2.40967   1.33503     0.125344  0.559149   0.665169    -0.907379  
H  1.02505  -0.343771   -2.04099  -0.0305189  0.106889     0.210627  
H  0.738222  1.55991    -4.08612   0.295009  -0.0551753    0.162074  
H  2.17062   2.68248    -5.73289  -0.101973   0.067483     0.102822  
H  5.55107   2.20442    -3.17115   0.0688106 -0.0162305   -0.0647967 
H  4.15282   1.09523    -1.5121    0.118792  -0.122686     0.207508  
H  1.58714  -1.78272     0.119179 -0.143351   0.187996     0.0245056 
H  0.424925 -3.0862      1.71867  -0.0327953  0.0242      -0.00859112
36
Energy=-233.30649233 Properties=species:S:1:pos:R:3:forces:R:3
C -3.94723   -2.27439    1.25826    -0.311861   0.390159   0.213739 
N -2.62146   -2.56906    1.70089     1.08469   -0.442593   0.290523 
C -2.45093   -3.44511    2.84661    -0.434645   0.214932   0.0110475
C -1.52378   -1.92956    1.16858    -0.511433   0.126024  -0.266388 
C -1.64843   -1.14558    0.00185387  0.0521916 -0.344638  -0.142331 
C -0.557711  -0.539599  -0.590761    0.372485   0.244619   0.459387 
C  0.717877  -0.649139  -0.0206149  -0.42777    0.344001   0.943653 
C  1.95184    0.0497301 -0.371543    0.328984  -0.224917  -1.34006  
C  2.23386    1.35514   -0.477942   -0.754264   1.15682    1.20821  
C  3.46683    2.03054   -0.851442    0.456529  -0.695434  -0.82374  
C  3.67977    3.4238    -0.953915   -0.389489  -0.446257   0.304267 
C  4.83925    3.92948   -1.51652    -0.0486353 -0.117795  -0.0450398
C  5.80109    3.06703   -2.03335    -0.516276  -0.372032   0.320033 
N  6.9536     3.59707   -2.68986     0.3534     0.14537   -0.791895 
O  7.70054    4.32052   -2.07646    -0.0290681  0.250179   0.563711 
O  7.11651    3.32121   -3.86396    -0.237144  -0.362416   0.136992 
C  5.60649    1.68683   -1.93288     0.444669   0.161964  -0.115372 
C  4.47744    1.1832    -1.33695     0.219774   0.627429  -0.0860453
C  0.834378  -1.4236     1.14413    -0.0357986  0.0949816 -0.0526991
C -0.249499  -2.01978    1.74028    -0.043999  -0.0856901  0.0246427
H -3.95633   -1.22613    0.94525    -0.357313  -0.0656359  0.106483 
H -4.68216   -2.39819    2.07891     0.437453  -0.0492388 -0.434904 
H -4.22815   -2.88873    0.398912   -0.163845  -0.119066   0.0413478
H -3.22717   -4.21597    2.85633     0.101912   0.0540329 -0.193359 
H -1.47206   -3.93284    2.87728    -0.317003   0.115695  -0.206735 
H -2.58354   -2.84814    3.75126     0.128384  -0.0592911  0.337144 
H -2.61636   -1.05072   -0.481428    0.328963  -0.0162743  0.0171127
H -0.710532   0.048923  -1.48188     0.0982125  0.0486847 -0.0344283
H  2.67562   -0.692798  -0.702844    0.288339   0.174394   0.161209 
H  1.52026    2.08302   -0.0795327  -0.290967  -0.332414  -0.261753 
H  2.93564    4.12816   -0.583247    0.108053  -0.296147  -0.116393 
H  4.97731    4.99464   -1.63424    -0.0109772 -0.0107132  0.142341 
H  6.3615     1.01393   -2.30987     0.0567105  0.0279118 -0.0822297
H  4.34971    0.123149  -1.26245     0.0742995 -0.186442  -0.0359151
H  1.78977   -1.51125    1.6504     -0.0235104  0.0814435 -0.19411  
H -0.0865274 -2.52713    2.67787    -0.0310479 -0.0316436 -0.0584491
36
Energy=-232.533448678 Properties=species:S:1:pos:R:3:forces:R:3
C  3.15718   -4.79119   -2.7838     0.622002   -0.16467     0.0501985 
N  2.27772   -4.44884   -1.71181   -0.278061    0.444293    0.629075  
C  1.54992   -5.50929   -1.03704   -0.139215    0.0462548  -0.63094   
C  1.98799   -3.13243   -1.4284     0.325528   -0.0231485  -0.370786  
C  2.75006   -2.09249   -2.00215   -0.196713    0.126093    0.280759  
C  2.52387   -0.765298  -1.69316   -0.617293    0.588975    0.29902   
C  1.48825   -0.400899  -0.822015  -0.88394    -1.17312     2.89427   
C  1.02452    0.83247   -0.12076    1.27746     1.82952    -2.16591   
C  0.820413   1.30866    1.11478    0.646047   -2.26907    -0.0563665 
C  0.507259   2.63682    1.59068   -0.88883     1.64271    -0.733532  
C -0.801902   3.16101    1.49946    0.382408   -0.24208     0.0680917 
C -1.06664    4.48104    1.82209    0.087355    0.150513   -0.0295663 
C -0.0321453  5.33031    2.20239    0.335512   -0.860079   -0.112223  
N -0.29731    6.712      2.44917   -0.0760796   1.00563    -0.340046  
O -0.935836   7.02492    3.42483   -0.222211   -0.355266    0.376529  
O  0.106157   7.52205    1.63543    0.249815   -0.401291   -0.0209692 
C  1.26632    4.82361    2.30312   -0.320818    0.526477    0.237505  
C  1.52382    3.50456    2.02507   -0.540239   -0.550499   -0.227741  
C  0.728583  -1.43902   -0.260591   0.0115416  -0.814861   -0.425544  
C  0.945478  -2.75854   -0.572747  -0.15293    -0.247482   -0.0826962 
H  3.80987   -5.60029   -2.44281    0.115523   -0.00857153 -0.138334  
H  3.79175   -3.92254   -3.05156   -0.406015   -0.956337   -0.00772166
H  2.60559   -5.1446    -3.65881   -0.00825272  0.088181   -0.148588  
H  1.75518   -6.47032   -1.51783    0.124705    0.202703    0.0679198 
H  1.78204   -5.59381    0.0287831  0.108448    0.186048   -0.11092   
H  0.482384  -5.31419   -1.15802   -0.135431   -0.186665    0.146769  
H  3.57362   -2.33351   -2.66781   -0.272957    0.462938    0.200054  
H  3.1365    -0.0108462 -2.16144    0.0708015   0.111329    0.0654587 
H  0.970183   1.50095   -0.978161  -0.371794    1.16211     0.378155  
H  0.943681   0.633451   1.96722    0.131699   -0.212629   -0.196257  
H -1.63145    2.531      1.17981    0.363386    0.105586    0.0270703 
H -2.06039    4.88935    1.70703   -0.0347179  -0.0899419   0.0956947 
H  2.06773    5.47249    2.62194    0.011896    0.0572611  -0.0354715 
H  2.52349    3.13296    2.11529    0.299063   -0.133051   -0.0189138 
H -0.110206  -1.21425    0.38954    0.227917    0.0639551  -0.0398    
H  0.26374   -3.48659   -0.162597   0.154393   -0.111819    0.0757608 
36
Energy=-232.814142166 Properties=species:S:1:pos:R:3:forces:R:3
C  5.02181   4.47023   0.701349    0.336579   -0.301669    0.326458  
N  3.62573   4.2924    0.456679   -0.37987     0.230354   -0.276419  
C  2.77083   5.45432   0.625898   -0.274058   -0.472973    0.126386  
C  3.08066   3.04687   0.235855    0.550359    0.056319    0.0627441 
C  3.91363   1.93478  -0.0107699  -0.363007   -0.0280619  -0.362862  
C  3.39824   0.684914 -0.294117   -0.713542   -0.497537    0.00122552
C  2.01364   0.468148 -0.302992   -2.21155     0.966503    1.60839   
C  1.07644  -0.687571 -0.403993    2.25831    -1.27901    -1.39013   
C  0.104352 -1.28632   0.297076    0.514714    2.29833    -0.371439  
C -0.554781 -2.50825  -0.102819   -0.578815   -1.2239     -0.333115  
C -1.42252  -2.71214  -1.19938     0.506916    0.323574    0.203126  
C -2.00113  -3.94817  -1.43193    -0.100082    0.143303    0.157169  
C -1.76974  -5.00564  -0.557689    0.161141    0.421196    0.433457  
N -2.45529  -6.24522  -0.742183    0.110002   -0.307729   -0.718397  
O -2.64517  -6.97816   0.198181    0.138426    0.0732719   0.641889  
O -2.79391  -6.52488  -1.87721    -0.0922193   0.237174   -0.164523  
C -0.908613 -4.8199    0.527147   -0.169315   -0.443196   -0.0858649 
C -0.300267 -3.60739   0.735129   -0.40769     0.186498   -0.366577  
C  1.19033   1.57619  -0.0492137   0.373727    0.641448    0.502371  
C  1.7       2.81771   0.241416   -0.0328341   0.340826   -0.061305  
H  5.51176   3.51982   0.469847    0.259166    0.644854    0.243829  
H  5.20983   4.70716   1.76785     0.0151834   0.0637919  -0.385784  
H  5.4531    5.24124   0.0576592  -0.0960952   0.0794726   0.114692  
H  2.2612    5.38869   1.59173    -0.0292961   0.211644    0.153464  
H  3.30611   6.40721   0.575965    0.149221   -0.443127   -0.0669522 
H  1.99711   5.43591  -0.144393    0.0733718   0.163712   -0.0855989 
H  4.9917    2.0644   -0.0311676  -0.364094   -0.430836   -0.0824934 
H  4.08132  -0.130353 -0.474514   -0.00129206 -0.121382    0.0138194 
H  1.46702  -1.15744  -1.3049     -0.569912   -1.04473    -0.167323  
H -0.31866  -0.766496  1.16229     0.298391   -0.378762    0.0317963 
H -1.64657  -1.89891  -1.8891      0.145176   -0.144277    0.298698  
H -2.69948  -4.08723  -2.24461     0.0935819  -0.00631817 -0.046169  
H -0.706489 -5.64445   1.19363    -0.0792818  -0.085276   -0.00760545
H  0.362107 -3.48657   1.56714     0.201883    0.0619211   0.229499  
H  0.112784  1.45926  -0.00481501  0.195166   -0.0688488  -0.0765366 
H  1.00033   3.59454   0.506068    0.0816383   0.133445   -0.0999241 
36
Energy=-233.273824326 Properties=species:S:1:pos:R:3:forces:R:3
C  6.67454   0.91787    1.48264    -0.865943    1.92232    0.339709  
N  5.9546    0.947592   0.225124    2.3226      0.560997   1.09217   
C  6.85223   0.635057  -0.83843    -0.0413436   0.154627  -1.43518   
C  4.66949   0.552053   0.189081   -1.51262    -1.2277    -0.68662   
C  3.66077   1.234      0.872484    0.0342543   0.542096   0.131313  
C  2.33516   0.892678   0.784249   -0.0946388  -0.570454  -0.787388  
C  1.9126   -0.170585  -0.0534221   0.623956   -0.145897   0.609864  
C  0.562814 -0.596842  -0.273818    0.032889    0.770508  -0.033081  
C -0.477121 -0.0100318  0.347885   -0.4426     -0.342618   0.286936  
C -1.87162  -0.267188   0.137195   -0.411704   -0.456906  -0.346971  
C -2.31504  -1.31963   -0.708354    1.03785     0.859194   0.440895  
C -3.62967  -1.46049   -0.969083   -1.70513    -0.177698  -0.110972  
C -4.56737  -0.577684  -0.387948    0.148029    0.416475   0.326297  
N -5.96677  -0.75827   -0.619214    0.760934   -0.444069  -0.427167  
O -6.23211  -1.61526   -1.44867    -0.69905     0.182522   0.149261  
O -6.76078  -0.0873333  0.00765582 -0.0549261  -0.125605  -0.173501  
C -4.16696   0.469157   0.459204    0.753282   -1.27699   -0.0574526 
C -2.83475   0.550695   0.772705    1.14502     0.017904  -0.42576   
C  2.93615  -0.934525  -0.640268   -0.00705721 -0.634599  -0.073733  
C  4.25436  -0.58383   -0.549954    0.406128   -0.0310158  0.263756  
H  7.34126   0.101743   1.55446     1.01219    -0.764745  -0.214092  
H  5.97433   0.766514   2.27667    -0.584825    0.186927   0.6776    
H  7.18493   1.89787    1.64841    -0.087488   -0.740996  -0.0852735 
H  7.86276   0.307835  -0.594185   -0.285803    0.0110077  0.455204  
H  6.36439  -0.103763  -1.42333     0.0778936  -1.0416    -0.80238   
H  6.95097   1.45663   -1.54996     0.119641    0.58066    0.211899  
H  3.86549   2.14103    1.42819     0.40703    -0.21905    0.116529  
H  1.66431   1.51934    1.33818    -0.420036   -0.0586567 -0.0624795 
H  0.443103 -1.29204   -1.09158    -0.147121   -0.11691    0.153619  
H -0.290084  0.697324   1.13718     0.184918    0.187962   0.0339722 
H -1.58842  -1.97391   -1.15891    -0.0186117  -0.06642    0.0117433 
H -4.0028   -2.27958   -1.59321     0.0916278   0.42465    0.24599   
H -4.85589   1.07807    0.975513   -0.762908    0.478766   0.112865  
H -2.40657   1.28822    1.44646    -0.491491    0.0433378 -0.0524761 
H  2.71754  -1.91845   -1.0892     -0.136514    0.762495   0.00966318
H  5.00235  -1.26729   -0.96787    -0.388426    0.339478   0.105238  
36
Energy=-232.393360386 Properties=species:S:1:pos:R:3:forces:R:3
C  4.79158  -1.75686      4.30167   -1.38666     0.0182715    0.0288007 
N  4.38359  -2.12861      2.96061    1.44995    -0.264451     0.134256  
C  4.5195   -3.51917      2.65749   -0.730869   -0.85698      0.729998  
C  3.3906   -1.43181      2.37948   -1.97683     0.64471     -1.2008    
C  3.50009  -0.0672698    2.10443    0.422378    0.015081     0.145617  
C  2.53075   0.642179     1.44215   -1.15005    -0.50647     -1.08737   
C  1.3608    0.000721367  0.962024   0.385886   -0.573874    -0.393525  
C  0.337191  0.339107    -0.0580017  0.837075    1.45236      0.442139  
C  0.559948  0.961624    -1.23068    0.00582644 -1.59691      1.46121   
C -0.494453  1.34754     -2.14074   -0.992971    0.817307    -1.12918   
C -1.16328   0.544138    -3.10326    1.59797     0.0865916    1.64861   
C -1.99489   1.11928     -3.99416   -1.51482     1.21206     -0.967853  
C -2.21789   2.51407     -3.95959    0.753012   -0.0687349    0.3172    
N -3.13273   3.11194     -4.88173   -0.393778   -0.323106     0.05543   
O -4.21834   2.55437     -4.93985    0.26153     0.380982    -0.399002  
O -2.7945    4.10327     -5.49529   -0.204631   -0.249155     0.226333  
C -1.58078   3.33893     -3.01749   -0.583195   -1.31092     -0.146242  
C -0.797893  2.72729     -2.07267    0.860578   -1.00468      0.0852607 
C  1.1929   -1.34035      1.348     -0.553882   -0.128128     0.560298  
C  2.16666  -2.04013      2.00445    0.34458    -0.160961     0.698673  
H  5.72516  -1.26486      4.34743    0.913788    1.00383     -0.184979  
H  4.93787  -2.66681      4.84416   -0.106465   -0.513043     0.766853  
H  3.98114  -1.17569      4.80547    0.701694   -0.20055     -0.360263  
H  4.98693  -3.87272      1.73857    0.0856424   0.822936    -0.137222  
H  5.05102  -3.88792      3.4986     1.05485    -0.934445     0.347091  
H  3.56583  -4.04219      2.7467    -0.324694   -0.154268    -0.309306  
H  4.41158   0.481129     2.30904   -0.00868615 -0.252705     0.412499  
H  2.75744   1.67623      1.27206   -0.335696    0.30576     -0.330185  
H -0.652808  0.10816      0.306607  -0.21717    -0.000497749 -0.401359  
H  1.57208   1.13658     -1.55209    0.15408     0.237993    -0.00499359
H -0.970346 -0.514689    -3.12999    0.0654693  -0.0947213    0.0183316 
H -2.54611   0.521721    -4.72815    0.260304    0.311358     0.263989  
H -1.80519   4.36421     -2.91535   -0.196024    0.861218    -0.273084  
H -0.285326  3.24898     -1.26872   -0.276913    0.26389     -0.30258   
H  0.213346 -1.83756      1.24463    0.60843     0.326617    -0.400047  
H  1.93672  -3.05784      2.34007    0.190288    0.433639    -0.314589  
36
Energy=-232.242051616 Properties=species:S:1:pos:R:3:forces:R:3
C  6.11504   -0.76944   3.20571      0.0304783  -0.743202  -1.14636  
N  5.44123    0.171477  2.33168      1.69825     0.0446317  0.960495 
C  6.34019    0.873342  1.47273      0.743025    0.621873   0.222478 
C  4.22669   -0.163094  1.86029     -1.86303    -0.484561  -1.42429  
C  3.13052   -0.363839  2.70156      0.345684    0.100554   0.289994 
C  1.86803   -0.627805  2.23466     -1.0954      0.405628  -1.65054  
C  1.60289   -0.674059  0.842423     0.236508    1.56889   -1.36509  
C  0.472924  -0.522927 -0.201316    -0.504664   -1.21705    2.64396  
C -0.316362   0.501017 -0.576672     0.654939   -0.215401   0.996764 
C -1.55604    0.430596 -1.29322     -0.377557   -0.614775  -0.863157 
C -2.20282   -0.812133 -1.53094      1.25836     0.715014   0.453447 
C -3.30584   -0.855967 -2.30392     -1.49412     0.160541  -0.773819 
C -3.8306     0.332039 -2.86035      0.216117   -0.603722   0.364116 
N -5.03822    0.261665 -3.62354      0.647179    0.744038  -0.118572 
O -5.34117    1.33131  -4.1304      -0.752699   -0.39236   -0.308925 
O -5.64003   -0.786951 -3.7322       0.0928486   0.279988   0.043555 
C -3.22304    1.57961  -2.64055     -0.101226   -1.1116     0.949875 
C -2.14722    1.61497  -1.7914       1.14941    -0.570168   0.336763 
C  2.72563   -0.598049  0.000219328  0.544964   -0.644928  -0.243677 
C  3.97945   -0.330558  0.474809     0.899692   -0.304808   0.348035 
H  5.85484   -0.681104  4.22562     -0.829028   -0.052508   1.01637  
H  7.15764   -0.533975  3.1706       0.749519   -0.0841103 -0.0745611
H  5.97829   -1.80988   2.82206      0.0507275   0.469153   0.503577 
H  6.69858    0.41431   0.551453    -0.165687   -0.39948   -0.0492334
H  5.88281    1.80635   1.25769     -0.669113    0.904213  -0.759462 
H  7.22341    1.17993   2.03569      0.142726   -0.286269   0.15617  
H  3.20248   -0.214853  3.77209      0.378987   -0.249845  -0.0737038
H  1.11409   -0.731265  2.98995     -0.54285    -0.0131256 -0.142661 
H  0.285946  -1.54649  -0.490696    -0.480414   -0.0221744 -0.641196 
H -0.0589042  1.50296  -0.279775     0.21565     0.200375   0.302228 
H -1.78203   -1.71193  -1.11577     -0.00880063 -0.0386203  0.0412575
H -3.84174   -1.79477  -2.48034      0.200998    0.443075  -0.0258515
H -3.65095    2.48609  -2.96793     -0.422856    0.549229  -0.551194 
H -1.61668    2.52081  -1.50996     -0.383653    0.08019   -0.319197 
H  2.65111   -0.879171 -1.06413     -0.204653    0.52479    0.531417 
H  4.81802   -0.361238 -0.230257    -0.360296    0.236527   0.371002 
36
Energy=-230.12205098 Properties=species:S:1:pos:R:3:forces:R:3
C -4.34494  -0.896922    1.44453  -0.989556    0.932458    0.32302    
N -3.38542   0.154517    1.71854  -1.5723     -0.772598    1.16193    
C -3.28242   0.433796    3.11541  -0.708732    0.168114    0.863296   
C -2.26627   0.210161    0.974449  2.29121    -0.0375715  -0.689562   
C -2.29558   0.473351   -0.39649  -0.259636    0.295591    0.137936   
C -1.16161   0.611782   -1.15576   2.2         0.368027   -0.105405   
C  0.124181  0.528635   -0.563644  2.4209     -1.93327     3.89232    
C  1.74622   0.378688   -0.622625 -2.16776     1.05272    -4.88255    
C  2.90496  -0.0188115  -0.064366 -2.98111     0.107783   -0.485005   
C  4.15302  -0.0753854  -0.783664  1.48161     0.321381   -0.466312   
C  4.47175  -0.898075   -1.89758  -1.58996     0.59861     1.44719    
C  5.73616  -0.935807   -2.36225   1.92348     0.453525   -0.637426   
C  6.73872  -0.144831   -1.75762  -0.414427   -0.0511948   0.602552   
N  8.06955  -0.156057   -2.28051  -0.268312   -0.0407928  -0.493307   
O  8.12751  -0.171884   -3.50085   0.467631   -0.129406    0.351174   
O  9.00845  -0.124346   -1.51173  -0.199444    0.0756611  -0.268834   
C  6.45925   0.686517   -0.660066 -0.635912   -0.457534   -1.15735    
C  5.15382   0.769204   -0.249333 -0.977143   -0.85372     0.244621   
C  0.154877  0.139594    0.786666 -1.53277    -0.555129    1.42814    
C -0.980821  0.00812634  1.53617  -0.808691   -0.362478    0.610865   
H -3.90416  -1.83548     1.24314   0.656643   -1.24704     0.229297   
H -4.87809  -0.650504    0.550812 -0.616303    0.306241   -0.665478   
H -5.07743  -0.944757    2.28688   0.590946   -0.186469   -0.808395   
H -2.51113  -0.0335642   3.72745   0.148182   -0.214295   -0.258771   
H -3.22165   1.48968     3.20124   0.653124    1.23376     0.255304   
H -4.238     0.223177    3.59864  -0.00370372 -0.288565    0.000939999
H -3.2232    0.68826    -0.912976 -0.0964163  -0.320616    0.226261   
H -1.32933   0.841687   -2.18949   0.388131    0.0874708  -0.398603   
H  1.66559   0.686183   -1.65477   2.26109     0.0614031  -0.987747   
H  2.91337  -0.341937    0.962203  0.365704   -0.00178399  0.320695   
H  3.70224  -1.50929    -2.33727  -0.10999    -0.0472182   0.00410596 
H  6.00464  -1.53788    -3.23694  -0.0443664   0.234052    0.429574   
H  7.16964   1.35287    -0.25596   0.833579    0.293716    0.274924   
H  4.80375   1.4052      0.559493  0.486879    0.0363675  -0.117828   
H  1.09572  -0.197522    1.25421  -1.04953     0.53613    -0.00173365 
H -0.885184 -0.371383    2.55992  -0.143065    0.336663   -0.379827   
36
Energy=-232.904929788 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7551   -1.49265    0.046017   0.11326    1.75723   -0.732052 
N  5.70124  -1.49558   -0.948925   1.41851    0.174175  -0.609249 
C  5.91497  -2.4647    -1.97786   -0.0482151 -1.37937    0.289135 
C  4.44195  -1.2027    -0.577899  -2.25493   -0.161246   0.358618 
C  4.08301   0.0547016 -0.0882901  0.249767   0.397867  -0.109484 
C  2.79082   0.395983   0.220447  -0.719569  -0.691733  -0.461253 
C  1.72858  -0.521227   0.0176231  0.943953  -0.24196    0.314039 
C  0.328634 -0.269634   0.196801  -0.339065   1.04085    0.157284 
C -0.132699  0.951524   0.525847   0.636538   0.143535   0.145594 
C -1.46839   1.46108    0.683709  -1.74417   -0.669282   0.16797  
C -2.3188    0.847064   1.64236    1.33691   -0.0543768 -0.910307 
C -3.62646   1.17036    1.68211   -1.71907    0.916311   0.140202 
C -4.1477    2.13174    0.787461   0.484476  -0.222897   0.624776 
N -5.5232    2.50796    0.897544   0.221534  -0.143176  -0.859234 
O -6.01309   2.83508   -0.172888  -0.56869    0.216786   0.429906 
O -6.08868   2.47075    1.97105    0.182515  -0.0466233 -0.312909 
C -3.33586   2.76544   -0.16816    0.199902  -0.468946   1.41072  
C -1.99512   2.4799    -0.143931   1.23225   -1.01751    0.199946 
C  2.10395  -1.82381   -0.353859  -0.340506  -0.441744   0.322403 
C  3.3941   -2.15318   -0.66349    0.595672  -0.135699   0.177333 
H  6.98965  -2.46008    0.399288   0.467883  -1.27651    0.0842958
H  6.41201  -0.964324   0.910224  -0.226388   0.643608   0.49797  
H  7.65079  -0.959957  -0.356927  -0.436863  -0.528195   0.294198 
H  5.91061  -2.19913   -3.03491   -0.1479     0.752046   0.295404 
H  6.85555  -2.87825   -1.71283    1.27614   -0.469296  -0.485298 
H  5.25167  -3.32416   -1.86671   -0.352327  -0.0688912 -0.227191 
H  4.79913   0.865196  -0.0275197  0.309576  -0.337101   0.131717 
H  2.65305   1.404      0.558837  -0.414137   0.152688   0.0689547
H -0.319216 -1.08847   -0.079191  -0.209141   0.107535   0.140145 
H  0.566793  1.73443    0.76268    0.572737   0.104004  -0.217126 
H -1.91239   0.103045   2.30592    0.0814508 -0.0765758  0.0040088
H -4.29915   0.735138   2.42892    0.203759   0.202828  -0.372585 
H -3.68433   3.55085   -0.779454  -0.577182   0.449344  -0.522574 
H -1.25885   2.93308   -0.802542  -0.441574   0.135182  -0.0774291
H  1.38533  -2.65821   -0.284525   0.159722   0.692169  -0.31676  
H  3.62518  -3.20426   -0.871054  -0.146833   0.544976  -0.0411747
36
Energy=-232.883321922 Properties=species:S:1:pos:R:3:forces:R:3
C  5.44286     2.77242     2.64314   -0.883274   -0.0962936 -1.51009    
N  5.04685     1.37812     2.67117    1.79721    -0.101991   0.0165901  
C  5.42389     0.705529    3.87485   -0.717474    0.365946   1.24988    
C  3.92923     0.994791    2.02831   -1.83833    -0.779206  -0.442305   
C  3.78807     1.11363     0.644277   0.35623    -0.0796607 -0.369494   
C  2.689       0.656387   -0.0372775 -0.565157   -0.572991   0.532714   
C  1.63618    -0.00691514  0.6427    -0.00733343  1.41853    0.439561   
C  0.402479   -0.468557    0.0666131  0.657678   -0.746163  -0.895728   
C -0.0154435  -0.109245   -1.16162    0.223965   -0.158936  -1.46026    
C -0.942153   -0.744205   -2.08709   -0.992351    0.0266497  1.14843    
C -1.53941    -0.0480275  -3.17237    1.23514     0.0199616  1.22765    
C -2.62944    -0.559589   -3.77751   -1.15731    -1.04206   -0.930787   
C -3.16589    -1.79435    -3.34862    0.108425   -0.0733083  0.496358   
N -4.29455    -2.35884    -4.02091    0.493547    0.61212   -0.244359   
O -4.45276    -1.95425    -5.16288   -0.521683   -0.352955   0.0806076  
O -4.97539    -3.18158    -3.44375    0.0207438   0.0527263 -0.19975    
C -2.5976     -2.51477    -2.28471    0.770948    0.781419  -0.938483   
C -1.4463     -2.01686    -1.73127    0.402841    0.772396   0.359318   
C  1.71915    -0.0138802   2.0458    -0.43549    -0.011193   0.361924   
C  2.82069     0.440557    2.71583    0.366259    0.359482   0.24843    
H  6.36418     2.94848     3.12883    1.23211    -0.0929003 -0.0102116  
H  4.72571     3.32271     3.21461   -0.81535     0.776037   0.342862   
H  5.4331      3.16585     1.59743    0.16521    -0.338179   0.797051   
H  6.05314    -0.184357    3.86807   -0.0141812   0.103902  -0.817876   
H  5.89417     1.47668     4.43174    1.04409     0.300564   0.942737   
H  4.55815     0.473864    4.49761   -0.154635   -0.375353  -0.000878536
H  4.59453     1.48129     0.0214818  0.0756237   0.266861   0.346314   
H  2.72461     0.786131   -1.10099   -0.378938   -0.221477  -0.272395   
H -0.00526422 -1.31248     0.603187  -0.43052     0.110694   0.00204525 
H  0.45236     0.724458   -1.65602    0.342763    0.424881   0.230836   
H -1.13134     0.900481   -3.47712    0.0256778   0.131563   0.0165154  
H -3.09315    -0.0599123  -4.63481    0.101444   -0.238605   0.427009   
H -2.92496    -3.47938    -2.01206   -0.620861   -0.667786   0.153954   
H -0.890396   -2.49999    -0.932029  -0.443108   -0.23738   -0.233063   
H  0.839814   -0.271412    2.66053    0.497428   -0.195567  -0.559188   
H  2.78408     0.474225    3.81072    0.0586527  -0.141732  -0.535918   
36
Energy=-232.975567608 Properties=species:S:1:pos:R:3:forces:R:3
C -1.06144    -3.1047    -4.29657  -1.65852     -0.0458191  0.232003 
N -1.05347    -3.15477   -2.84797  -2.19605     -0.525299  -1.36686  
C -1.25595    -4.49122   -2.38979   0.809374    -0.606525   1.27926  
C -0.264494   -2.29672   -2.17676   1.50523      0.596123   1.35607  
C -0.467145   -0.915654  -2.21132  -0.40807      0.161857  -0.166669 
C  0.277114   -0.0319285 -1.47197   0.517401    -0.406438   0.962114 
C  1.2867     -0.492601  -0.589188 -0.262541    -0.418654  -0.232302 
C  2.00895     0.241266   0.425221 -0.246423     0.861389  -0.461895 
C  1.58353     1.42962    0.893376 -0.20513      0.213655  -0.513748 
C  2.19623     2.3237     1.83419   1.22616      0.076685   0.811133 
C  3.60928     2.47374    1.83513  -1.33933     -0.853324  -0.470644 
C  4.20587     3.19165    2.80712   0.609795     1.18386    1.50774  
C  3.42844     3.81087    3.81136   0.0163282   -0.773871  -0.404422 
N  4.08388     4.60424    4.8046   -0.485621     0.360814   0.128081 
O  3.65322     5.74573    4.87056   0.409333    -0.186789   0.404275 
O  4.95183     4.1169     5.49939  -0.128406     0.2437    -0.366352 
C  2.02884     3.6914     3.83814   1.06876      0.283981  -1.1756   
C  1.43432     3.02118    2.80032  -0.0320848   -1.11742   -1.04051  
C  1.57491    -1.86701   -0.64897   0.701334    -0.152286  -0.137814 
C  0.824665   -2.74049   -1.38586  -0.169685    -0.411823  -0.616773 
H -0.101247   -3.19162   -4.72808   1.24479     -0.621566  -0.417697 
H -1.41195    -2.14313   -4.60674  -0.486071     0.720039  -0.274838 
H -1.77091    -3.87682   -4.68242   0.693068     0.598626   0.216741 
H -2.08131    -5.07866   -2.7918   -0.0421298    0.671202  -0.329337 
H -0.334112   -4.97483   -2.59546   0.934761    -1.51385   -0.523836 
H -1.31398    -4.56991   -1.30285  -0.37612      0.495974   0.164354 
H -1.2999     -0.477946  -2.74831   0.102172    -0.315818  -0.317898 
H -0.00464211  0.997754  -1.5717    0.233813     0.344425   0.284494 
H  2.89413    -0.254206   0.795823  0.0104163    0.150027   0.185501 
H  0.676281    1.85718    0.50297  -0.456944    -0.251713  -0.182204 
H  4.19093     1.98167    1.07447  -0.000464331 -0.0138917 -0.0887206
H  5.28982     3.34855    2.8167   -0.450078    -0.0898598  0.0784663
H  1.42583     4.22133    4.5219   -0.247823     0.356137   0.79155  
H  0.360928    2.89518    2.68548   0.12969      0.213333   0.411077 
H  2.49946    -2.26844   -0.200089 -0.682299     0.363467   0.138934 
H  1.15359    -3.78431   -1.44502  -0.338636     0.409647   0.136329 
36
Energy=-230.366653321 Properties=species:S:1:pos:R:3:forces:R:3
C  5.16657   -3.68789    1.92754   -0.653678   0.160254   1.75543  
N  5.03668   -2.25266    2.08171    1.20734   -0.653284   0.838793 
C  6.25938   -1.55545    1.8314     0.586266  -0.0051684 -1.2791   
C  3.87131   -1.65641    1.77241   -1.65837    1.44114   -0.977411 
C  2.6921    -1.91724    2.47316    0.282463   0.143709   0.410095 
C  1.51341   -1.26149    2.22374   -1.01096    1.64028   -0.945885 
C  1.44413   -0.238058   1.24468    1.47636    0.113761  -4.59323  
C  0.528143   0.613226   0.240481  -3.04443   -1.45346    3.63045  
C  0.161679   0.843472  -1.03428    1.83598   -1.44699    0.883602 
C -1.02152    1.40908   -1.64458   -1.297      1.62179    0.797917 
C -0.969781   2.74474   -2.12682    0.817377  -1.43785    0.622399 
C -2.11148    3.38787   -2.44142   -1.70369    0.59418   -0.649146 
C -3.35549    2.73056   -2.31206    0.745925   0.279461   0.135139 
N -4.54411    3.42129   -2.70684   -0.198129  -0.73252    0.389329 
O -5.47975    2.66786   -2.92986   -0.334312   0.705793  -0.200825 
O -4.56047    4.63352   -2.76852    0.0220202 -0.371825  -0.124294 
C -3.44509    1.40802   -1.8465     1.00518    0.685243  -1.08904  
C -2.26977    0.74531   -1.60331    1.49876   -0.0145465  0.675391 
C  2.59396   -0.0640417  0.455228   1.52688   -0.6358    -0.111939 
C  3.76537   -0.719412   0.714324   0.823011  -0.463055   0.0809748
H  5.74458   -3.9591     1.08606    1.01249   -0.228044  -0.825187 
H  4.19928   -4.10225    1.73688   -0.79436   -0.284013   0.144954 
H  5.55872   -4.13562    2.87314   -0.0461553  0.169182  -0.706265 
H  6.66509   -0.823883   2.53005   -0.676698  -0.19679    0.432967 
H  6.95224   -2.34732    1.69417    1.32303   -0.47248    0.300218 
H  6.25858   -1.0838     0.84726   -0.0537518  0.419008  -0.105268 
H  2.67584   -2.58191    3.32836    0.245432  -0.211187  -0.261799 
H  0.693334  -1.53967    2.85594   -0.53954    0.179188  -0.0615891
H -0.0991313  0.855138   1.08569   -1.7451     1.33053   -0.655298 
H  0.820016   0.551819  -1.83419    0.671445  -0.400699  -0.235743 
H -0.0167929  3.23973   -2.20336    0.104466   0.0313378  0.0370504
H -2.10008    4.40687   -2.84288   -0.0958272 -0.401961   0.246505 
H -4.35213    0.87039   -1.83219   -0.87698   -0.125556   0.137725 
H -2.20439   -0.290021  -1.2792    -0.421311   0.191509   0.0111892
H  2.55067    0.515976  -0.482396   0.250334  -0.196909   0.868649 
H  4.59708   -0.591656   0.0120448 -0.284458   0.0257678  0.423247 
36
Energy=-233.155592201 Properties=species:S:1:pos:R:3:forces:R:3
C  6.64148   1.63065   1.16295    0.290902    0.784443  -0.697092 
N  5.39622   2.27525   0.79308    1.97505     0.180675   1.52478  
C  5.63433   3.50052   0.102632  -0.678035    0.916205  -0.527467 
C  4.35439   1.48507   0.477704  -1.60076    -0.642035  -1.35046  
C  3.77012   0.618044  1.40318    0.116305    0.0671182  0.45375  
C  2.65925  -0.136382  1.12327   -0.806396    0.383557  -0.837147 
C  2.01494  -0.041806 -0.136371   0.0859117   0.404397  -0.0288281
C  0.707925 -0.518912 -0.556155   0.584526   -0.499408   0.784517 
C -0.290747 -0.777014  0.308925   0.0993453  -0.499682   0.0859578
C -1.5675   -1.36072   0.018478  -0.51683    -0.136083  -0.652928 
C -1.8528   -1.9191   -1.25668    0.856236    0.854966   0.856009 
C -3.09702  -2.35695  -1.53287   -1.69934    -0.656722  -0.168488 
C -4.11079  -2.28045  -0.551665   0.215278    0.0916682  0.554027 
N -5.41543  -2.79963  -0.821526   0.534132    0.285579  -0.679001 
O -5.7164   -2.80516  -2.00568   -0.514568   -0.310577   0.250773 
O -6.10017  -3.19139   0.101091  -0.00867464  0.119292  -0.19449  
C -3.86387  -1.7423    0.722424   1.03892    -0.841505  -0.768668 
C -2.57566  -1.37182   1.01041    1.03545     0.647977  -0.371573 
C  2.67391   0.73225  -1.10706    0.308294   -0.350296  -0.682639 
C  3.77834   1.48397  -0.817248   0.553739   -0.039691   0.0492342
H  6.53047   0.756287  1.7451    -0.438046   -1.10809    0.174259 
H  7.17886   2.30852   1.79176    0.579852    0.611317   0.355376 
H  7.24821   1.45227   0.241832  -0.245624   -0.21169    0.557697 
H  6.65733   3.86751   0.0208141 -0.0142576  -0.56085    0.248685 
H  5.21995   3.3661   -0.864927   0.132665    0.297084  -1.40563  
H  5.03457   4.32497   0.491954  -0.0211769   0.0346964  0.639503 
H  4.10562   0.577249  2.43235    0.424445    0.0312652 -0.187164 
H  2.29843  -0.73673   1.93505   -0.444478   -0.268077  -0.068415 
H  0.61126  -0.653697 -1.62333   -0.193567    0.0581065  0.0355716
H -0.140965 -0.593545  1.3588     0.234332    0.185828   0.192971 
H -1.07578  -1.95472  -2.00101    0.0117479  -0.0730585 -0.0203118
H -3.3385   -2.81843  -2.4964     0.00703598  0.235005   0.425401 
H -4.57942  -1.76257   1.49674   -0.833239    0.0501793  0.369545 
H -2.24934  -0.980598  1.97046   -0.483406   -0.0887934 -0.0204781
H  2.39364   0.658159 -2.17167   -0.232006    0.201077   0.721651 
H  4.28331   2.00209  -1.64054   -0.353768   -0.153878   0.381076 
36
Energy=-232.841303176 Properties=species:S:1:pos:R:3:forces:R:3
C  2.80156    0.82321    5.41932   0.0458412 -0.948318    1.17828    
N  1.68954    0.07452    4.86754   0.547786   0.660534    2.00075    
C  0.580295   0.0887921  5.7648   -0.649721  -0.751595    0.349158   
C  1.48136    0.131274   3.53987  -1.06683    0.411699   -1.95198    
C  2.40063   -0.375947   2.61939   0.279427  -0.452806    0.21636    
C  2.17038   -0.398074   1.26733  -1.00339    0.178983   -0.270062   
C  0.944091   0.0703941  0.73112   0.768224   1.12653     0.725269   
C  0.599574   0.160466  -0.660864  0.314851  -1.38386    -0.549365   
C  1.50153    0.0127854 -1.64929   0.794526  -0.698268   -0.266669   
C  1.37358   -0.316382  -3.05886  -1.18454    0.942783   -0.532404   
C  2.19234    0.31432   -4.03408  -0.33434   -0.379923    1.79884    
C  1.84866    0.256463  -5.33585  -0.656771  -0.470189   -1.92679    
C  0.689074  -0.446066  -5.73353   0.190631  -0.469265    0.805709   
N  0.365707  -0.565574  -7.12129  -0.0876661  0.770964   -0.262037   
O  0.114219   0.50068   -7.66229   0.104895  -0.528217   -0.330121   
O  0.36675   -1.66054   -7.64534  -0.128019   0.398842    0.226667   
C -0.139966  -1.08858   -4.79879   1.6593    -0.0365794  -0.175882   
C  0.265558  -1.08292   -3.48912   0.369464   0.797593    1.04108    
C  0.0740295  0.694842   1.64144  -0.349288   0.386236   -0.218755   
C  0.31037    0.708144   2.98785   0.199279   0.203913    0.606421   
H  3.07142    1.67371    4.85402  -0.116279   1.22528    -0.556436   
H  3.67121    0.200974   5.40477   0.802608  -0.579611    0.246493   
H  2.57074    1.07694    6.48268   0.295991  -0.0315141  -0.924822   
H  0.301884   1.02078    6.25652   0.188941   0.333491   -0.268176   
H -0.248987  -0.298516   5.22792  -1.12759   -0.112633   -0.535858   
H  0.707004  -0.656488   6.55188   0.53702    0.00408909  0.290061   
H  3.30519   -0.878642   2.93953  -0.0015027  0.323602    0.335477   
H  2.94854   -0.842562   0.678711 -0.0910884 -0.0597073  -0.491615   
H -0.466545   0.105345  -0.824347 -0.0492715  0.276871   -0.384142   
H  2.5516     0.0487032 -1.41606   0.293279   0.278662    0.555445   
H  3.0631     0.86145   -3.71552   0.06466    0.0768383   0.048491   
H  2.47589    0.708026  -6.11196  -0.330055  -0.13859     0.307247   
H -0.954598  -1.69476   -5.08322  -0.722084  -0.279521   -0.477568   
H -0.265571  -1.57699   -2.67978  -0.202388   0.0153943  -0.425337   
H -0.769864   1.30873    1.28309   0.360934  -0.686677    0.000184978
H -0.372123   1.27848    3.62829   0.283166  -0.405036   -0.183912   
36
Energy=-234.198146369 Properties=species:S:1:pos:R:3:forces:R:3
C  6.59631     1.38911    -1.20619   -0.165341   -0.0596346  -0.049825   
N  5.9039      0.141282   -1.42437   -0.100856   -0.0566119  -0.0377994  
C  6.57313    -0.904977   -2.15831    0.0164538  -0.0328958   0.011157   
C  4.59454    -0.00367128 -1.06462   -0.00672475 -0.0447995   0.11888    
C  3.8145      1.09942    -0.691483  -0.0763177   0.309301   -0.00475533 
C  2.50047     0.967819   -0.309275   0.185203    0.208366    0.0304346  
C  1.88297    -0.281864   -0.265043  -0.346379   -0.137192    0.0607166  
C  0.505326   -0.480565    0.116248   0.0561613   0.178535    0.0288392  
C -0.344789    0.466443    0.569821   0.00722578 -0.277594    0.00278047 
C -1.71794     0.257245    0.953586  -0.157567    0.00952214 -0.016516   
C -2.37239    -0.98645     0.877603   0.0360057   0.0564973   0.0083529  
C -3.68605    -1.12646     1.25707    0.0220745   0.122499    0.0517792  
C -4.3901     -0.0216746   1.74062   -0.059372   -0.237084   -0.0488293  
N -5.75251    -0.172175    2.14876    0.0112286   0.0324278  -0.0487746  
O -6.28014    -1.26108     2.01187    0.0884374  -0.00136307 -0.00335323 
O -6.31695     0.803807    2.60737   -0.0102994   0.0417587   0.0278649  
C -3.77271     1.22006     1.82229    0.196228    0.0865211   0.0210611  
C -2.46094     1.35381     1.427      0.031832    0.0189072   0.0207871  
C  2.66004    -1.38989    -0.629057  -0.0779525  -0.00901734 -0.00469175 
C  3.97028    -1.26355    -1.01275    0.10754     0.00319389 -0.0617943  
H  7.66378     1.21353    -1.14076    0.158449   -0.105358   -0.0668492  
H  6.27617     1.82118    -0.260296   0.0186842   0.026678    0.0665872  
H  6.40491     2.11885    -2.00309    0.0245569  -0.0480479  -0.0204102  
H  6.9941     -1.66958    -1.4965    -0.00823082  0.00782881  0.0672344  
H  5.88015    -1.39444    -2.84782    0.0457758   0.0747407   0.0252542  
H  7.38734    -0.481778   -2.73931    0.0509039   0.0846222  -0.0539801  
H  4.23088     2.09629    -0.734866  -0.0339078  -0.0857743   0.00530852 
H  1.95859     1.86649    -0.0444161 -0.00641541 -0.132166   -0.0409912  
H  0.153325   -1.49765     0.0212076  0.0143496  -0.0519374  -0.0114854  
H  0.00588936  1.47782     0.69073    0.0360023   0.122679   -0.0179128  
H -1.83866    -1.85171     0.518415  -0.00865051 -0.00235478 -0.00861882 
H -4.19133    -2.07663     1.20219   -0.00926809 -0.0630238  -0.0178803  
H -4.32429     2.05971     2.20959   -0.0812546   0.0689762  -0.00655516 
H -1.98613     2.32571     1.48769   -0.0333179  -0.0997519  -3.52307e-05
H  2.21342    -2.37476    -0.596229   0.0223149   0.0188052  -0.00482573 
H  4.52257    -2.15505    -1.25789    0.0524284  -0.0272524  -0.0211547  
36
Energy=-233.610526655 Properties=species:S:1:pos:R:3:forces:R:3
C  6.59141    -0.506439  -2.10914   -0.145181    0.341531   -0.184816  
N  5.27793    -0.853937  -2.59742    0.217161   -0.459578   -0.465191  
C  5.13527    -1.20713   -3.9889     0.186904   -0.128341   -0.00425228
C  4.17491    -0.728515  -1.80213   -0.225358   -0.0525791   0.198281  
C  4.22897    -0.0369294 -0.584222   0.32767    -0.030366   -0.0835457 
C  3.13225     0.082515   0.23614   -0.412905    0.040068    0.136756  
C  1.90897    -0.49375   -0.105155   0.3         0.732605   -1.23416   
C  0.653869   -0.285081   0.596697  -0.574122    0.194167    1.09784   
C -0.204126    0.757812   0.635009   1.06457    -0.65369    -0.163245  
C -1.38134     0.854815   1.46046   -0.580392   -0.0657595   0.193589  
C -1.77798    -0.133706   2.38044    0.13048     0.128482   -0.169129  
C -2.91645     0.0105041  3.137     -0.22772     0.179178   -0.0364825 
C -3.69485     1.16252    3.00663    0.149623   -0.105514   -0.0595418 
N -4.87379     1.32063    3.80071   -0.261883    0.00163816  0.281037  
O -5.19903     2.44435    4.13878    0.149135   -0.107516   -0.258885  
O -5.48649     0.314544   4.10704    0.163018    0.0109468  -0.0258859 
C -3.33188     2.15332    2.10314    0.108614    0.0652702   0.117609  
C -2.19758     1.99402    1.33967    0.214392   -0.0702656  -0.0639461 
C  1.85054    -1.19372   -1.31787   -0.0811835  -0.0154164   0.309638  
C  2.94099    -1.31399   -2.14029    0.277022    0.0394509   0.0844132 
H  6.76857    -0.970626  -1.14595    0.0579668  -0.225993    0.199389  
H  6.63963     0.571343  -1.9679     0.303543    0.325714   -0.0139856 
H  7.39266    -0.801973  -2.79823   -0.450073   -0.0261395   0.0759743 
H  5          -0.331307  -4.6327     0.0343953   0.109698    0.0442151 
H  6.01502    -1.75447   -4.33772   -0.047436    0.0530996   0.0928847 
H  4.26686    -1.84792   -4.11069    0.171738   -0.0558441  -0.198317  
H  5.14261     0.455693  -0.28159   -0.0642854  -0.108199    0.0114023 
H  3.24774     0.640075   1.15657   -0.185211   -0.0152065  -0.0212324 
H  0.464936   -1.14167    1.22754   -0.436116   -0.176924    0.198684  
H -0.00910651  1.6257     0.0273725  0.112778    0.100488   -0.171163  
H -1.18073    -1.02314    2.50193    0.00771738  0.00400486  0.0089759 
H -3.22378    -0.742638   3.84374    0.00111726 -0.0718913   0.029244  
H -3.93469     3.04186    2.02328   -0.0915364   0.0597376  -0.026227  
H -1.92226     2.7674     0.63271   -0.0208628  -0.0867144   0.059717  
H  0.918511   -1.66074   -1.60722   -0.00141566  0.0585823  -0.00567059
H  2.84004    -1.88478   -3.04798   -0.172163    0.0112777   0.0460212 
36
Energy=-233.868115259 Properties=species:S:1:pos:R:3:forces:R:3
C  4.82205   3.63152    2.50528    0.306743    -0.131701    0.0801492 
N  4.63869   2.21863    2.73909    0.0120655    0.0910129   0.218449  
C  5.50365   1.54578    3.67739   -0.0292297    0.179356    0.188843  
C  3.74702   1.50415    1.99123   -0.182613    -0.100695    0.0179396 
C  3.17349   2.04119    0.830556   0.0502106    0.174604   -0.141927  
C  2.26073   1.34179    0.0770546 -0.172165     0.110632   -0.0141309 
C  1.85313   0.0594063  0.443571  -0.156835    -0.112431    0.326748  
C  0.8798   -0.734878  -0.268727  -0.239395     0.171088   -0.81877   
C -0.134816 -0.259599  -1.02365    0.794352    -0.00319531  0.0387392 
C -1.05314  -1.02871   -1.82738   -0.589033    -0.509482   -0.011522  
C -0.707578 -2.19451   -2.53617    0.0911047    0.21285     0.332371  
C -1.64991  -2.91164   -3.23404   -0.376304    -0.0386667   0.0660239 
C -2.98131  -2.49041   -3.23568    0.243461     0.0370828  -0.0424863 
N -3.9638   -3.24153   -3.95399   -0.271026    -0.218043   -0.123827  
O -4.83197  -2.63708   -4.55712    0.167576     0.0915902   0.24881   
O -3.88254  -4.45534   -3.91505    0.179814     0.0733925  -0.0470842 
C -3.35198  -1.34072   -2.54972    0.0429933    0.0844081  -0.0963174 
C -2.39893  -0.621186  -1.86498    0.149417     0.112939   -0.0591686 
C  2.41675  -0.480037   1.60778    0.0615553   -0.04525    -0.116052  
C  3.3288    0.212762   2.36151    0.0986338    0.0584624  -0.0486336 
H  5.04078   3.80172    1.45754    0.116793     0.242538   -0.249163  
H  5.67887   3.97741    3.07984   -0.0363934    0.0214528   0.0428525 
H  3.94922   4.23358    2.78794   -0.000251987 -0.240852   -0.0172196 
H  6.32856   1.0198     3.18471   -0.00626625   0.0366834  -0.117193  
H  5.92971   2.25963    4.38739   -0.113581    -0.0564178  -0.128075  
H  4.92802   0.813886   4.23647    0.0882165    0.00433717  0.226129  
H  3.47364   3.01939    0.481221  -0.114645    -0.0857511   0.0489129 
H  1.86844   1.81802   -0.812169  -0.0278408   -0.15887     0.00559683
H  1.02449  -1.80336   -0.199278  -0.127068    -0.116183    0.0967938 
H -0.300627  0.803433  -1.07801   -0.0382855    0.217417    0.194595  
H  0.313842 -2.53985   -2.53411    0.0805489    0.0713734   0.0184031 
H -1.39087  -3.80556   -3.77713    0.0593989   -0.0467473  -0.0320921 
H -4.38459  -1.03578   -2.54917   -0.0949049    0.0440605  -0.0387728 
H -2.69264   0.277675  -1.3363     0.0449671   -0.113502   -0.00641214
H  2.11432  -1.46925    1.92481    0.000970286  0.0350005   0.00230153
H  3.70832  -0.245699   3.2591    -0.0129826   -0.0924927  -0.0448114 
36
Energy=-233.221224284 Properties=species:S:1:pos:R:3:forces:R:3
C  6.30244   2.63552    0.695653   0.0786297   0.0415809  0.323955  
N  5.35548   2.06904    1.62662   -0.480787   -0.242549  -0.147486  
C  5.63377   2.12512    3.04106    0.189113    0.186555  -0.105121  
C  4.27515   1.36932    1.17039   -0.356671   -0.132733  -0.13555   
C  4.17453   0.97644   -0.17126    0.0853531  -0.130494   0.0944421 
C  3.08527   0.287656  -0.649949  -0.595866   -0.259099  -0.0993677 
C  2.01742  -0.0441657  0.183458   0.215021    1.00958    0.792067  
C  0.767211 -0.714002  -0.130863  -1.33528    -0.51458   -1.77157   
C -0.370222 -0.183231  -0.630641   0.714938    0.942149   1.22408   
C -1.6348   -0.787914  -1.00986    0.0126607  -1.78413   -0.38092   
C -2.93031  -0.585142  -0.49857    0.777104    0.386248   0.016503  
C -3.99964  -1.32106   -0.950509  -0.0177361  -0.139222  -0.425691  
C -3.80941  -2.28253   -1.94522    0.0343823   0.239539   0.202524  
N -4.92486  -3.03742   -2.42615   -0.310606   -0.253425  -0.0726779 
O -6.03169  -2.53307   -2.36791    0.253675    0.0354767  0.114819  
O -4.70819  -4.15263   -2.86296    0.101099    0.176719  -0.0185793 
C -2.54149  -2.50909   -2.46561   -0.0840272  -0.0554663 -0.0705632 
C -1.47409  -1.77694   -1.99709   -0.192414   -0.0976914  0.00974283
C  2.10821   0.353099   1.52435    0.066331   -0.0365071 -0.173483  
C  3.19325   1.03848    2.00689    0.23649     0.0458    -0.13422   
H  7.28485   2.21616    0.878915   0.395016   -0.16101   -0.0474243 
H  6.36913   3.70974    0.855313  -0.00562038  0.262846   0.0199024 
H  6.03026   2.45703   -0.352323   0.121115    0.206896   0.622218  
H  4.80104   1.74485    3.64256    0.436368    0.126348  -0.299868  
H  6.52511   1.54059    3.28405    0.10693    -0.0596616 -0.00418763
H  5.81359   3.15539    3.33397    0.0833288   0.261316   0.115636  
H  4.98516   1.18005   -0.857145  -0.250708   -0.193209  -0.0280762 
H  3.0829    0.0092117 -1.69583   -0.158828   -0.0497249  0.0451945 
H  0.846063 -1.78736   -0.0354995 -0.282635   -0.316105   0.0987529 
H -0.465925  0.887136  -0.70574    0.416442    0.515326   0.100373  
H -3.09575   0.162331   0.260688   0.0775992   0.0427095  0.0994637 
H -4.99368  -1.1688    -0.563416  -0.0330179   0.0355111  0.061316  
H -2.41265  -3.24439   -3.2415    -0.0130223  -0.1168    -0.0500641 
H -0.486588 -1.96164   -2.4026    -0.12813     0.0553675  0.0622148 
H  1.292     0.1194     2.19495    0.0159144   0.0162671 -0.0285497 
H  3.19409   1.33743    3.04155   -0.172166   -0.043836  -0.00980493
36
Energy=-233.667011798 Properties=species:S:1:pos:R:3:forces:R:3
C -4.19587   2.06375   -1.09603    0.103734  -0.107829    0.0137917  
N -3.2212    1.23393   -1.76353   -0.221962  -0.28295     0.00773964 
C -3.63511   0.47643   -2.91946   -0.0456261  0.114889   -0.0816625  
C -1.97555   1.05869   -1.23203    0.238944   0.0295202   0.0483869  
C -1.67365   1.47619    0.0714529 -0.179751   0.145127    0.000702062
C -0.419869  1.32347    0.614376   0.558744   0.0917755   0.129691   
C  0.619532  0.751023  -0.118373  -0.332173  -1.64059    -0.792607   
C  1.94205   0.342999   0.345414   0.494307   0.84013     0.96928    
C  2.58586  -0.837922   0.472657  -0.904044   0.731427   -0.266463   
C  3.91072  -1.02569    1.0076     0.495794   0.0164555  -0.00912453 
C  4.6943    0.0122488  1.5457    -0.139895  -0.103868   -0.089105   
C  5.95753  -0.225514   2.03254    0.128116  -0.202002   -0.0442824  
C  6.47781  -1.52119    2.00869   -0.0709139  0.106984   -0.0262671  
N  7.78752  -1.77365    2.52478    0.213966   0.0132279   0.159309   
O  8.03349  -2.88141    2.96659   -0.170012   0.0577365  -0.195647   
O  8.58794  -0.856934   2.50421   -0.107173   0.0376388   0.0134663  
C  5.7303   -2.56539    1.47896   -0.126654  -0.0264666   0.119098   
C  4.47155  -2.31541    0.981008  -0.184159   0.0611986   0.00471797 
C  0.326244  0.33898   -1.42538   -0.206906  -0.107313    0.0395077  
C -0.923007  0.487403  -1.97059   -0.201679   0.199596   -0.07988    
H -5.0921    2.13711   -1.70098   -0.0831445 -0.0969138  -0.0963233  
H -3.79736   3.06914   -0.976511   0.0700609  0.171089    0.0930534  
H -4.46719   1.6783    -0.105066  -0.0524375 -0.041525   -0.117645   
H -4.65271   0.0830396 -2.8216     0.103555   0.14767     0.177695   
H -3.59482   1.09913   -3.81715   -0.0539819  0.0288725  -0.138955   
H -2.96406  -0.365816  -3.06056   -0.113724  -0.102137    0.000884036
H -2.44719   1.89968    0.696991   0.106117   0.00900776 -0.0764986  
H -0.264627  1.66096    1.63094    0.130422  -0.120552   -0.0119108  
H  2.44256   1.24823    0.657596   0.578292   0.0470399   0.379463   
H  2.08415  -1.7473     0.186645  -0.163268  -0.122184   -0.138492   
H  4.30181   1.01581    1.5829    -0.0139295 -0.00181564  0.0125416  
H  6.56098   0.565288   2.44681    0.0181893  0.0704276   0.0140234  
H  6.13952  -3.56129    1.47952    0.0743907 -0.0787246  -0.0342787  
H  3.89519  -3.13253    0.564059   0.0483526  0.0870541   0.0308744  
H  1.11331  -0.100306  -2.02376   -0.0421101 -0.0127845   0.0493819  
H -1.08043   0.173191  -2.98862    0.0505586  0.0407871  -0.0644644  
36
Energy=-233.600462986 Properties=species:S:1:pos:R:3:forces:R:3
C -1.96115   4.46105   1.70839    0.20527    -0.02686    0.0447683  
N -1.07823   3.61308   2.47359    0.251041   -0.290532   0.190718   
C -0.751365  3.98601   3.82833   -0.111009    0.152106   0.0460585  
C -0.449214  2.55262   1.88655    0.026888   -0.14462   -0.0298928  
C -0.44888   2.38415   0.495097  -0.0963487   0.148556  -0.213059   
C  0.164039  1.31249  -0.109814  -0.0143432   0.174761  -0.0830869  
C  0.809172  0.330777  0.641869   0.385582    0.128994  -0.202555   
C  1.52062  -0.777596  0.0494163  0.177313   -0.562689  -0.491333   
C  1.9584   -0.887738 -1.22395   -0.661264    0.782665  -1.35254    
C  2.5819   -1.96518  -1.97631    0.3877     -1.04212    1.69849    
C  2.57798  -2.26906  -3.35054   -0.260365    0.73066    0.512315   
C  3.22812  -3.37737  -3.83867    0.157725   -0.350947   0.273928   
C  3.91947  -4.21774  -2.96353   -0.176563    0.264801  -0.0595159  
N  4.60735  -5.36486  -3.46983    0.27437    -0.380661  -0.277776   
O  5.77337  -5.52562  -3.15775   -0.286047    0.131948   0.197035   
O  3.98894  -6.11775  -4.19935   -0.0277517   0.234757   0.00252033 
C  3.93697  -3.9468   -1.60117    0.217736    0.0572348  0.0155991  
C  3.27146  -2.84222  -1.11961    0.264016   -0.515023  -0.205211   
C  0.805268  0.489113  2.03434   -0.0693539  -0.210656  -0.0890667  
C  0.197051  1.55708   2.64215   -0.0283267  -0.0194599 -0.148948   
H -2.45932   5.16301   2.36692    0.0484133   0.103982   0.146331   
H -2.72945   3.85336   1.23478   -0.0838231  -0.100718  -0.12317    
H -1.43197   5.02149   0.92731   -0.00543695  0.0326004  0.134522   
H -0.165128  3.21519   4.34021   -0.228795    0.408716  -0.23953    
H -0.179771  4.91776   3.84652    0.061217    0.0822418 -0.0117812  
H -1.6667    4.13859   4.39267   -0.19626     0.0526565  0.1761     
H -0.907729  3.12887  -0.140406  -0.0350626  -0.0944288  0.0763324  
H  0.131303  1.255    -1.1901     0.0490532  -0.106599   0.101439   
H  1.66646  -1.60683   0.726544   0.0745549  -0.115745   0.0935811  
H  1.79462  -0.07491  -1.91168   -0.366484    0.648075   0.0874472  
H  2.05941  -1.62301  -4.04067   -0.0692541   0.104015  -0.0136363  
H  3.22937  -3.61375  -4.88998   -0.0672138   0.0443736 -0.0652459  
H  4.48531  -4.59644  -0.940449   0.0480436  -0.102472   0.0615461  
H  3.28386  -2.63879  -0.0555707  0.0752342  -0.0710135 -0.230835   
H  1.28894  -0.260221  2.64677    0.0066684   0.0229746 -0.000973856
H  0.207138  1.61087   3.71774    0.0728752  -0.17157   -0.0205741  
36
Energy=-233.397282599 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57341  -1.37877    1.95385   0.0101021   0.27337     0.184478  
N  5.96592  -0.43595    1.04485   0.091456    0.117308    0.0492532 
C  6.81376   0.51572    0.369062  0.0884258  -0.0810578  -0.0960299 
C  4.60868  -0.351836   0.919687 -0.162409   -0.116076   -0.0407364 
C  3.75185  -0.994856   1.82351  -0.178005    0.053083    0.00669308
C  2.38388  -0.934907   1.70057  -0.688826    0.105175    0.0162977 
C  1.7828   -0.234231   0.655237  0.114134    1.00169    -1.8501    
C  0.387067  0.0402791  0.314506 -0.843673   -0.820827    1.11098   
C -0.263363  0.271752  -0.84679   1.50225     0.511977    0.871176  
C -1.67916   0.486028  -1.04137  -1.17928    -0.398715    0.28976   
C -2.45968   1.49416   -0.445268  0.509409   -0.278463    0.0101014 
C -3.81985   1.5503    -0.635188 -0.20664    -0.119842   -0.309298  
C -4.4473    0.60036   -1.44387   0.125095    0.0691508   0.16412   
N -5.86114   0.663187  -1.65013  -0.232659    0.0556561  -0.0685587 
O -6.43109  -0.32464   -2.07698   0.216672    0.0819663   0.0343571 
O -6.42062   1.71351   -1.39465   0.0467529  -0.0426073   0.0596253 
C -3.70425  -0.409837  -2.04146   0.0351107   0.0129831  -0.0429195 
C -2.34453  -0.466312  -1.83444   0.156308    0.191267   -0.105101  
C  2.63426   0.404101  -0.256689  0.671706   -0.184799   -0.0132003 
C  3.99902   0.348812  -0.137247  0.236339    0.0568495   0.0199425 
H  6.916    -2.25366    1.41369   0.224955   -0.276323   -0.199243  
H  5.82874  -1.70911    2.67512   0.427718   -0.0078092   0.0560617 
H  7.41974  -0.946561   2.50259  -0.195078    0.0534323  -0.179919  
H  6.61527   0.55398   -0.7075    0.0643746  -0.0984601   0.136374  
H  6.67056   1.51931    0.778355 -0.0300485   0.0960546  -0.00384205
H  7.85489   0.238741   0.506621  0.0407036  -0.0742285   0.0185578 
H  4.16033  -1.52822    2.67067  -0.347328    0.010677   -0.0990791 
H  1.78661  -1.44854    2.44277  -0.126179    0.0454584  -0.0697368 
H -0.187638 -0.0765271  1.22196  -0.755175    0.00695051  0.0375171 
H  0.303942  0.413878  -1.75147   0.185487   -0.355345   -0.289489  
H -1.98829   2.24243    0.171535  0.117682   -0.0232066   0.0562968 
H -4.42178   2.32082   -0.182265 -0.00735021  0.0578473   0.0427072 
H -4.20002  -1.12724   -2.67298  -0.0765914  -0.0958346  -0.00512562
H -1.77079  -1.25953   -2.29851  -0.0255347   0.0968032   0.060965  
H  2.19958   0.948204  -1.08465   0.159224   -0.0101226   0.120262  
H  4.60083   0.839799  -0.88334   0.0308777   0.086018    0.0268476 
36
Energy=-233.595099345 Properties=species:S:1:pos:R:3:forces:R:3
C  5.70734   2.13016   -2.76212   0.0100661  0.0944159   -0.204072   
N  4.49987   1.56105   -3.31199  -0.0813916 -0.084749     0.243339   
C  4.28919   1.61469   -4.73816   0.226763  -0.149699    -0.0678105  
C  3.51509   1.10021   -2.48573  -0.0798276 -0.174283     0.0161394  
C  3.53112   1.37087   -1.11059  -0.0835071  0.0423362    0.228935   
C  2.55716   0.898898  -0.262822  0.171173   0.0810164    0.00970882 
C  1.50636   0.11358   -0.736181 -0.207008   0.000722819  0.0134531  
C  0.450396 -0.400389   0.10259   0.0286528 -0.148094     0.560909   
C  0.371971 -0.293645   1.4471    0.51405   -0.416706    -0.677347   
C -0.640541 -0.867917   2.29967  -0.926941   0.0408646    0.291871   
C -1.24048  -2.12643    2.10709   0.307547   0.454637    -0.238662   
C -2.24664  -2.57145    2.93104  -0.240668   0.152037     0.527739   
C -2.68058  -1.77186    3.99047   0.496447   0.0594287   -0.492738   
N -3.71737  -2.23884    4.85789  -0.780249  -0.414733     0.59483    
O -3.40622  -2.93266    5.80901   0.107418   0.263545    -0.39664    
O -4.86268  -1.92448    4.59163   0.392249   0.0366949   -0.0408475  
C -2.11129  -0.522608   4.20267  -0.0985501 -0.202641     0.0785704  
C -1.11374  -0.079349   3.36403   0.303263  -0.136822    -0.103522   
C  1.48914  -0.167561  -2.10903  -0.0780764 -0.00685709   0.125144   
C  2.45708   0.302406  -2.95882   0.0348696  0.0704768    0.0882116  
H  6.02366   2.96867   -3.37157   0.0302164  0.270735    -0.0891023  
H  6.50299   1.38837   -2.78609   0.226706  -0.178992     0.0717352  
H  5.58245   2.47125   -1.72662   0.124358  -0.0452303   -0.59057    
H  5.22783   1.56118   -5.30024  -0.0443198 -0.0615198    0.294602   
H  3.65112   0.787294  -5.05987   0.310325   0.198423    -0.0489722  
H  3.79558   2.54571   -5.00112  -0.164422   0.29299     -0.175514   
H  4.30489   1.99912   -0.691569 -0.219972  -0.167808     0.130043   
H  2.63082   1.15747    0.785568 -0.0860022 -0.0380067   -0.0968836  
H -0.335615 -0.918098  -0.428041 -0.117529  -0.054677     0.0148836  
H  1.16404   0.199462   1.98558   0.0262414  0.29552      0.0293714  
H -0.907786 -2.76093    1.30131   0.0705282  0.0308261   -0.0646508  
H -2.70831  -3.53467    2.7888    0.0318134 -0.0829614   -0.081797   
H -2.44708   0.076949   5.03155  -0.0474096  0.113927     0.0401642  
H -0.677146  0.898031   3.53086  -0.0366311 -0.107966    -0.0321693  
H  0.692484 -0.782252  -2.50654   0.017556   0.0164297   -0.000383808
H  2.40254   0.0323879 -3.99997  -0.137739  -0.0432815    0.0420335  
36
Energy=-233.096218039 Properties=species:S:1:pos:R:3:forces:R:3
C  3.90104  -4.63919   2.27657    0.364666    0.0649222  -0.0618641
N  4.2158   -3.60283   1.3219    -0.0519658   0.242279   -0.30931  
C  5.57901  -3.44039   0.87861    0.0742912  -0.176876    0.0860564
C  3.26106  -2.70485   0.93853   -0.249852    0.151722   -0.160884 
C  2.04269  -2.59906   1.62329    0.0528458  -0.212522    0.0789481
C  1.06432  -1.71307   1.23877   -0.455804    0.307361   -0.302591 
C  1.23803  -0.880355  0.133605   1.65432     0.948573   -0.0440875
C  0.401618  0.233629 -0.301296  -1.64305     0.442363   -0.0625595
C  0.55735   1.5743   -0.361356   1.38205    -0.0894388   1.17002  
C -0.342432  2.66389  -0.704203  -1.48388    -1.02163    -1.03908  
C -0.465918  3.96636  -0.18537    0.687887   -0.828191    0.06485  
C -1.43376   4.82849  -0.642896  -0.440817   -0.0882699  -0.407508 
C -2.30853   4.41771  -1.6509     0.488784   -0.255971    0.303724 
N -3.30783   5.3172   -2.13849   -0.646604    0.696398   -0.290621 
O -3.14562   5.82318  -3.23417    0.0986905  -0.371551    0.292538 
O -4.26734   5.53829  -1.42301    0.347411   -0.127437   -0.031714 
C -2.21471   3.13631  -2.17904   -0.0407135   0.220552   -0.162575 
C -1.2512    2.27503  -1.70498   -0.281214    0.303699   -0.0603933
C  2.45089  -0.987145 -0.560384   0.102413   -0.0234846   0.174852 
C  3.43039  -1.8678   -0.179669  -0.0157464  -0.265474    0.052433 
H  3.71513  -4.19405   3.24707   -0.117494    0.00733466  0.441624 
H  4.75799  -5.30191   2.37817    0.0209795  -0.0378848  -0.0980896
H  3.02951  -5.24098   1.98936    0.147115    0.233693   -0.137471 
H  5.71889  -2.5254    0.292895  -0.0832615  -0.283555    0.384889 
H  6.2624   -3.40755   1.73133   -0.0188262   0.0207785   0.0696844
H  5.85798  -4.28299   0.25268    0.202894   -0.232624   -0.200299 
H  1.86373  -3.19819   2.50535   -0.0138508   0.0224345  -0.123559 
H  0.153529 -1.681     1.82259   -0.00904414  0.163346   -0.0721072
H -0.541698 -0.197737 -0.60376   -0.716931    0.346522   -0.0248683
H  1.48625   2.01382  -0.0381769  0.645872   -0.319414    0.375312 
H  0.210074  4.30284   0.584291   0.0844823  -0.0367676   0.0791518
H -1.53167   5.82711  -0.250058   0.0741822   0.0234576   0.10345  
H -2.88757   2.8384   -2.96503   -0.0929912  -0.0526883  -0.0701282
H -1.18612   1.27501  -2.11663   -0.0114244   0.203667    0.0332561
H  2.61314  -0.361784 -1.42821    0.00264837  0.00822155  0.0651337
H  4.3312   -1.92067  -0.767583  -0.0580604   0.0164521  -0.116212 
36
Energy=-233.415514451 Properties=species:S:1:pos:R:3:forces:R:3
C  3.89033   -0.793903   5.06381  -0.0105537   0.109763  -0.16247   
N  4.34074   -0.421271   3.74381   0.169064    0.101356  -0.105139  
C  5.67501    0.104783   3.58835   0.0191595  -0.0319636  0.017217  
C  3.48096   -0.43734    2.68297  -0.197638   -0.105037  -0.254767  
C  2.09941   -0.586419   2.86633   0.101453   -0.0668183  0.295164  
C  1.22279   -0.62285    1.8079   -0.17777     0.103299  -0.347181  
C  1.67462   -0.523099   0.49227   0.56583     1.1793     0.621631  
C  0.825473  -0.381221  -0.677685 -1.42458    -0.188762  -0.98064   
C  0.0856063  0.650429  -1.13979   0.424174    1.20708    0.976629  
C -0.823169   0.813658  -2.26391   0.0864735  -1.97788   -0.62619   
C -1.27823    1.96441   -2.93441   0.502581   -0.142235   0.749958  
C -2.11224    1.87357   -4.0232   -0.143331   -0.319159  -0.0385135 
C -2.51151    0.618967  -4.48861   0.0463302   0.29541    0.102857  
N -3.36814    0.526258  -5.6301   -0.190399   -0.0599572 -0.196281  
O -4.02327    1.50388   -5.94296   0.199797   -0.0343857  0.112166  
O -3.40131   -0.533761  -6.22735   0.0253609   0.0342301  0.108907  
C -2.08306   -0.534813  -3.84444   0.0731471  -0.122968  -0.0419629 
C -1.25909   -0.433669  -2.74637  -0.362888   -0.0515367 -0.511996  
C  3.0559    -0.382137   0.30181  -0.297053   -0.153622  -0.142118  
C  3.93393   -0.343367   1.35418   0.0319976  -0.141588   0.295302  
H  4.74341   -0.976682   5.7068    0.177781    0.0615149  0.0293306 
H  3.31921   -1.71819    5.00559  -0.0891277  -0.101992  -0.00116934
H  3.2579    -0.0239709  5.52362   0.0779441   0.0232277  0.00291806
H  6.43159   -0.686917   3.56304  -0.0273057  -0.0845263 -0.0123237 
H  5.75381    0.681827   2.66313  -0.0264245  -0.0308075  0.281985  
H  5.90903    0.763303   4.41972   0.0338007   0.14124    0.169352  
H  1.68847   -0.63875    3.86502   0.0471094  -0.0554676 -0.0894456 
H  0.168575  -0.730312   2.02808   0.00399742  0.0538821 -0.17703   
H  0.780121  -1.32987   -1.19286   0.0205959  -0.132218  -0.542537  
H  0.106494   1.59214   -0.61708   0.508924    0.255842   0.626005  
H -0.968625   2.93988   -2.59506   0.0940369   0.0635669  0.0758932 
H -2.46236    2.75136   -4.54093   0.00810386  0.0735354  0.012282  
H -2.38848   -1.49543   -4.22285  -0.0984851  -0.0814716 -0.049305  
H -0.932448  -1.33656   -2.24456  -0.158932    0.167981  -0.141464  
H  3.43971   -0.311755  -0.707274 -0.026837    0.0515207  0.015257  
H  4.98647   -0.257541   1.14282   0.0136644  -0.0403546 -0.0723206 
36
Energy=-232.365533701 Properties=species:S:1:pos:R:3:forces:R:3
C -5.90556  -2.12885    1.48861   -0.586125   0.0639733 -0.290269 
N -5.87577  -0.832947   0.798049   0.451707  -1.95      -0.90076  
C -6.74763   0.0567232  1.4423     0.537848   1.69835   -0.109868 
C -4.68982  -0.394983   0.259111   1.57148   -0.333245  -0.608172 
C -3.93219   0.631947   0.883093  -0.970538  -0.78666   -1.53451  
C -2.6357    0.7883     0.510967  -0.182683   0.581767  -1.03984  
C -2.01816   0.0999574 -0.537174  -1.16015   -0.567806   0.259701 
C -0.662933  0.290778  -0.828546   1.85983   -0.0843115 -0.231577 
C  0.315791  0.776833  -0.0225875 -0.179044   0.0644438  0.297887 
C  1.6992    0.882881  -0.367907   0.579627   0.261372   0.187129 
C  2.24396   0.795429  -1.64148   -0.687169  -0.121067  -0.737324 
C  3.58016   0.833123  -1.90057    0.85529   -0.336569   0.1616   
C  4.47032   0.835812  -0.825551  -0.0293932  0.484135  -0.0391458
N  5.87893   0.652008  -1.0733    -0.908573   0.585467   1.44385  
O  6.29969   0.641185  -2.19149    0.175632  -0.137378  -1.26383  
O  6.56163   0.559029  -0.0758327  0.558378  -0.20054    0.375777 
C  3.98156   1.07946    0.483411   1.60166   -0.265477  -1.32241  
C  2.63431   1.14976    0.639085  -0.282393  -0.430321   2.1852   
C -2.81225  -0.813444  -1.26599    0.797851   0.922084   0.917366 
C -4.09285  -1.02865   -0.900785  -1.79163   -0.617456   2.368    
H -4.95066  -2.289      1.90625    1.54408   -1.0238    -0.267968 
H -6.41126  -3.06093    1.08804    0.790652   1.36758   -0.227435 
H -6.41095  -1.83586    2.36991   -1.24594   -0.495306   1.16894  
H -7.68862  -0.250968   1.12895   -2.25501   -0.403955  -0.155002 
H -6.71529   0.0788044  2.54357    0.283033   0.314761  -0.203672 
H -6.57823   1.02266    0.96941   -0.0998229  0.419372   0.487002 
H -4.42126   1.39074    1.43673   -0.167049   0.142164   0.951616 
H -2.18739   1.68666    0.806724   1.01896    0.807341   0.880479 
H -0.311207 -0.117403  -1.77413   -0.193434   0.137418  -0.0482118
H  0.187639  1.07245    1.01981   -0.632543  -0.0745695 -0.330211 
H  1.598     0.6557    -2.48028   -0.421444   0.0781658 -0.367561 
H  3.9586    0.782722  -2.91655   -0.0179714 -0.10031    0.221334 
H  4.73833   1.20175    1.27172   -0.693248  -0.127235  -0.2994   
H  2.34426   1.20985    1.70684   -0.354507   0.256369  -0.782632 
H -2.37762  -1.38046   -2.03641    0.404557  -0.411174  -0.932071 
H -4.63078  -1.87532   -1.30924   -0.171916   0.282418  -0.214017 
36
Energy=-227.988092683 Properties=species:S:1:pos:R:3:forces:R:3
C -6.01589    1.03267   -2.11467   0.834588   2.30897    1.21861  
N -5.9366     0.284377  -0.838146 -0.264034   1.3576    -0.902017 
C -6.89481   -0.739456  -0.927122 -0.0260547 -1.32285   -0.695444 
C -4.69892    0.0899806 -0.273269  1.91939    0.180294   0.539265 
C -3.9737    -1.11304   -0.484788 -1.14126    1.24666    1.55803  
C -2.64679   -1.12075   -0.196569 -0.875968  -0.0866394  1.66184  
C -1.95801   -0.0713047  0.418269  1.50378   -0.989139  -4.53375  
C -0.409101  -0.360937  -0.473362 -1.6963     2.42943    5.05837  
C  0.399304   0.546433   0.132345 -0.122776  -1.70302    0.219098 
C  1.7608     0.191329   0.455091  1.70281    1.80464   -0.974321 
C  2.41255   -1.00362    0.726626 -1.41103   -0.498578  -0.382822 
C  3.73642   -1.09479    1.03162   1.11095    0.557949   0.803493 
C  4.46555    0.0825561  1.2056   -0.146212   0.442786  -1.32811  
N  5.81773    0.031872   1.70591  -0.730419  -0.194757   0.886819 
O  6.75576    0.341988   1.03403   0.40327    0.346714  -0.810428 
O  5.8813    -0.313712   2.86617   0.158503  -0.255277   0.337173 
C  3.90262    1.31803    0.795295  1.95012   -1.17395    0.711761 
C  2.60741    1.30414    0.387243 -0.230238   2.07855    0.66747  
C -2.70792    1.07178    0.774723  2.20885   -1.32023   -0.855824 
C -4.01978    1.13577    0.467248 -2.31984   -0.913857  -2.06066  
H -6.98687    0.916601  -2.50918  -0.644878  -0.775306  -1.04388  
H -5.20485    1.19682   -2.88941  -0.628108  -1.12452    1.17175  
H -6.16713    1.94465   -1.60149   0.343169   2.5438    -0.450459 
H -6.41311   -1.53481   -0.46485   0.0236888 -2.20715    1.2212   
H -7.89584   -0.608326  -0.485429  0.464075   0.575135  -0.250802 
H -6.90116   -0.973496  -1.99039  -1.03134   -0.722147  -0.0469503
H -4.49049   -2.02539   -0.63312  -0.216729  -0.560674  -0.862646 
H -2.20455   -2.06745   -0.135768  0.933147  -1.10448   -0.708327 
H  0.0647877 -1.31576   -0.692897 -1.098      0.224538  -0.246982 
H  0.0719063  1.48775    0.576354 -0.0290813 -0.373485  -0.458105 
H  1.85581   -1.91484    0.736134 -0.397535  -0.451226  -0.113326 
H  4.20726   -2.05523    1.21559  -0.142202   0.192691   0.0661592
H  4.56741    2.19311    0.832172 -0.643764  -0.343659  -0.0858503
H  2.21782    2.32685    0.213678 -0.149587  -0.86298   -0.295812 
H -2.22228    1.89909    1.20329   0.465518   0.879364   0.554456 
H -4.54041    2.08288    0.537819 -0.0764978 -0.1852     0.431032 
36
Energy=-231.635920429 Properties=species:S:1:pos:R:3:forces:R:3
C -6.35294  -0.0859111 -1.71413   1.15349    2.20923    1.97969  
N -5.83946  -1.04554   -0.70601  -1.38452    1.52081   -2.02139  
C -6.30088  -2.273     -1.20425   1.35056   -2.20309   -0.424999 
C -4.58409  -0.898109  -0.166493  1.59033    0.866627   0.218765 
C -3.46866  -1.60212   -0.693832 -1.07314    0.642395   1.62576  
C -2.22413  -1.17559   -0.357627  0.292452  -0.465497   1.19924  
C -1.95001  -0.172144   0.576037 -1.39931    0.569669   0.1007   
C -0.671632  0.334718   0.855446  1.78625    0.178516  -0.287935 
C  0.460812  0.0242823  0.173595  0.0531884 -0.0264876 -0.213377 
C  1.76305   0.540484   0.460089  0.69054   -0.0849043 -0.223292 
C  2.15677   1.21977    1.60462  -0.714577   0.0981241  0.628744 
C  3.39967   1.74518    1.78665   0.826255   0.633794  -0.302416 
C  4.30155   1.71448    0.721884  0.517829  -1.02778   -0.860443 
N  5.5583    2.42085    0.784342 -1.54197    0.0698107  1.18143  
O  6.35389   2.38885   -0.106447  0.491218  -0.397285  -0.989062 
O  5.67547   3.08198    1.79373   0.605124   0.533395   0.56593  
C  4.01771   0.906652  -0.408818  1.19533    1.12099    1.09162  
C  2.79596   0.31571   -0.45766  -0.271151  -0.430289  -2.25982  
C -3.05412   0.427294   1.2223    0.886338  -0.684235  -0.913933 
C -4.30799   0.0613978  0.885354 -2.01691   -0.541945  -2.38401  
H -7.40362  -0.116566  -1.63031  -1.26934   -0.62705   -0.76329  
H -5.96632   0.186378  -2.74434  -0.0213609 -1.35671    1.1363   
H -6.17178   0.73282   -1.07008   0.387184   2.55294   -0.105383 
H -6.86737  -2.66739   -0.428445 -1.56701   -1.29121    1.32002  
H -6.90144  -2.25827   -2.12808   0.682193   0.10872    0.390966 
H -5.40546  -2.88969   -1.26148  -0.374188  -0.94946   -0.781968 
H -3.60259  -2.55612   -1.13363   0.0952449 -0.291585  -0.905325 
H -1.44739  -1.84664   -0.56228   1.2695    -0.439838  -0.840137 
H -0.546403  1.10046    1.6186   -0.346152  -0.315436   0.0656103
H  0.508116 -0.589046  -0.727513 -0.586151  -0.0733052  0.376123 
H  1.44966   1.38182    2.38828  -0.361796  -0.0968075  0.402067 
H  3.66824   2.25011    2.70908  -0.0482737 -0.0101296 -0.247407 
H  4.8187    0.815537  -1.15661  -0.69896   -0.04088    0.2741   
H  2.61667  -0.18289   -1.43085  -0.309996  -0.100803   0.834477 
H -2.89496   1.21248    1.90211   0.174676   0.642108   0.844691 
H -5.1471    0.663538   1.21152  -0.0628977 -0.292383   0.287953 
36
Energy=-228.301273817 Properties=species:S:1:pos:R:3:forces:R:3
C -1.86802   -2.97078  -4.29009   0.623759   -1.52485   -0.0166411
N -0.530494  -3.00801  -3.67888  -1.63862    -1.02069    3.02303  
C  0.507681  -3.02445  -4.6251    0.477811   -0.376443  -0.585771 
C -0.371099  -2.29925  -2.51226  -0.471077    0.879812   1.85775  
C  0.278275  -1.03587  -2.50109   0.169343   -2.228      0.432223 
C  0.112937  -0.239726 -1.4136    1.31869    -1.62246    0.238897 
C -0.543997  -0.619308 -0.239659 -1.19296     3.96188   -2.20776  
C -0.959492   1.06211   0.118634 -0.108486   -4.63108    3.21138  
C -1.88377    1.03897   1.11307   2.16966    -1.09696    0.595366 
C -1.65185    1.84069   2.32293  -2.24441     2.19462   -0.183336 
C -0.771586   1.919     3.39317   0.650891   -1.28283   -1.21192  
C -0.927128   2.77057   4.44417  -0.938789    0.640206   0.967324 
C -2.09745    3.52678   4.52504  -0.168471    0.92797   -1.14093  
N -2.39541    4.30294   5.70434   0.573183   -1.40023    0.100182 
O -2.95864    5.35534   5.65226  -0.465016    0.76977   -0.523671 
O -2.05934    3.74755   6.72819   0.213936    0.0257634  0.670273 
C -2.95485    3.60673   3.39805   0.594781    0.957223   2.02761  
C -2.66058    2.81123   2.33746  -2.06434     0.28262   -0.398295 
C -1.05867   -1.93388  -0.184166 -0.0917419   2.74536    0.635768 
C -0.952329  -2.74153  -1.25933   0.0854295  -0.0400117 -3.11364  
H -2.02343   -2.04412  -4.7687   -0.781759    1.80009    0.253559 
H -2.79293   -3.42001  -3.81294   1.57472     0.812589   0.0718712
H -1.62866   -3.54606  -5.14431  -0.619368   -1.53188   -1.21863  
H  0.147748  -2.33434  -5.31249   0.350531    1.74237   -2.2978   
H  1.52594   -2.73886  -4.31538  -0.704212   -0.488531   0.288336 
H  0.443907  -3.99396  -5.11635   0.707651   -0.353671  -0.0196489
H  1.04514   -0.82691  -3.20089   0.00575399  0.481018  -0.933114 
H  0.783475   0.560072 -1.33475   0.30357     1.45421   -0.232838 
H -0.17402    1.80454   0.246267 -0.0825407  -0.526864  -0.64949  
H -2.64451    0.26918   1.25127   0.286325    0.177583  -0.342084 
H  0.0663018  1.25814   3.43314   0.470239   -0.372486  -0.171166 
H -0.199865   2.81103   5.2488   -0.209225   -0.084527  -0.118788 
H -3.79018    4.31813   3.4702    0.373986   -0.544832  -0.243706 
H -3.45332    2.8438    1.56393   0.893278   -0.182752   0.0675142
H -1.59361   -2.24719   0.664158 -0.488188   -0.394968   0.976385 
H -1.52994   -3.65682  -1.30035   0.425669   -0.149017   0.191762 
36
Energy=-230.111010969 Properties=species:S:1:pos:R:3:forces:R:3
C -6.11209    1.65622    1.72656    -0.575498  -0.60778    0.701638 
N -5.76528    0.235417   1.58816     1.8966     0.748292   1.7977   
C -6.79627   -0.51953    1.00612    -0.53532   -1.01829    0.0495037
C -4.459     -0.0801449  1.30044     2.02024    0.217406   0.154833 
C -4.06969   -0.486114  -0.00399815 -0.117845  -0.515097   2.36176  
C -2.74863   -0.45743   -0.316746    1.40154   -0.842653   0.452931 
C -1.72031   -0.182187   0.589108    0.480716   4.5623     1.51701  
C -0.367336   0.621263   0.322248   -0.329313  -4.64375   -1.94261  
C  0.38572   -0.365487  -0.228161    0.460761   0.168187  -0.185481 
C  1.7372    -0.287518  -0.692845    1.33476    0.070935  -0.600057 
C  2.69544    0.585894  -0.197526   -0.553164   0.342566   0.670189 
C  3.94156    0.726947  -0.727867    0.986836   0.0981383 -1.1019   
C  4.24542    0.0520314 -1.91117    -0.782271  -0.617758  -0.113174 
N  5.4573     0.337301  -2.64        0.558347  -0.430292   1.23492  
O  5.45807    1.10358   -3.55668    -0.449556   0.421777  -0.715678 
O  6.4441    -0.203541  -2.18901     0.332095  -0.206138  -0.0421279
C  3.37325   -0.96466   -2.37731     2.01544    1.24036   -0.107639 
C  2.19786   -1.12444   -1.7161     -1.59217   -1.01926   -1.17884  
C -2.09074    0.0701637  1.92895    -0.139068  -0.257669  -1.48905  
C -3.39537    0.0928046  2.27103    -2.91873    0.682454  -0.653313 
H -5.69428    2.18682    0.916742    1.49326    1.12835   -0.455904 
H -6.11266    2.21654    2.71194     0.590124  -1.138     -1.00294  
H -7.10923    1.60596    1.37853    -1.67006    0.815984   0.507943 
H -7.35277    0.22917    0.54995    -1.89801    0.486937  -1.79317  
H -6.53148   -1.28721    0.261204    0.0540668  0.202415   0.756766 
H -7.40855   -0.885416   1.82867    -0.184509  -0.792037  -0.0588811
H -4.7507    -1.01132   -0.62194    -0.454066   0.242412  -0.758744 
H -2.47938   -0.979589  -1.18298     0.503901   0.104231  -1.65673  
H  0.098597   1.60479    0.31614    -1.26179   -0.205892   0.703149 
H  0.0353638 -1.37167   -0.463215   -0.532376   0.341419   0.435463 
H  2.45206    1.21962    0.626816   -0.197584   0.17011    0.502819 
H  4.66534    1.40837   -0.29224    -0.164095  -0.0428817 -0.147497 
H  3.72497   -1.55244   -3.23748    -0.572462   0.237746   0.499428 
H  1.53033   -1.84555   -2.2282      0.102709   0.304791   0.838603 
H -1.35278    0.319851   2.63397     0.755554   0.141347   0.72236  
H -3.68981    0.497231   3.23166    -0.0590735 -0.390671   0.0967226
36
Energy=-228.448155313 Properties=species:S:1:pos:R:3:forces:R:3
C -5.33504   2.62368   -2.57435   0.991467  -2.70924  -0.111765 
N -3.90445   2.89511   -2.85799  -2.07457    0.423654  0.592209 
C -3.86058   4.29561   -2.91654   2.07098    1.15451   0.58901  
C -2.90254   2.18671   -2.23906   0.725641  -1.54013   1.2192   
C -2.25622   2.68729   -1.07732   0.293148  -0.626452 -2.3283   
C -1.53078   1.8213    -0.323925  1.36727   -0.621593 -0.313078 
C -1.25968   0.494966  -0.671943 -4.50832   -2.21733   2.03797  
C -1.42221  -0.662957   0.618425  4.06945    1.58316  -2.91183  
C -0.132579 -1.07394    0.510403  1.81783    1.97982   1.9903   
C  0.700326 -1.50311    1.68454  -1.36836   -2.482    -0.451957 
C  1.84452  -1.15415    2.38842  -0.372848   1.36829  -1.03421  
C  2.50469  -1.99587    3.23083   0.362022  -1.194     0.378784 
C  2.09072  -3.32661    3.30701  -1.31785   -0.461202  0.312331 
N  2.86158  -4.30824    4.03118   0.597772   1.58725  -0.650661 
O  2.44849  -5.40641    4.25673  -0.775729  -0.771384  0.0575515
O  3.97048  -3.9128     4.32043   0.737311  -0.146137  0.503209 
C  0.847383 -3.70339    2.73799   1.55304   -0.487423  1.39343  
C  0.188843 -2.7649     2.01009  -1.12073   -1.67468  -0.554686 
C -1.77036   0.0341429 -1.90601   0.546611   0.443697  1.61575  
C -2.5316    0.850459  -2.66347  -1.99932    2.34478  -0.232591 
H -5.83274   2.77967   -3.49079  -1.03133    1.18833  -0.733414 
H -5.96505   2.81879   -1.65241   1.45977    0.623482 -0.853107 
H -5.18873   1.57966   -2.65533  -0.990513  -2.12908   0.69525  
H -4.31712   4.51485   -3.82309  -1.10757    0.978745 -1.68935  
H -4.36725   4.84508   -2.10678   0.401913  -0.147964  0.0363847
H -2.8101    4.55206   -3.04331   0.164293   0.748336  0.323391 
H -2.14915   3.73156   -0.937697 -0.476074   0.657799  0.498078 
H -0.885553  2.26161    0.372731  0.280623   0.335794  1.67009  
H -1.90376  -0.921887   1.55944  -0.601014   0.91198  -0.896486 
H  0.563148 -0.773159  -0.274389 -0.561959  -0.132723 -0.261632 
H  2.27008  -0.184411   2.25099   0.0908852  0.599055 -0.120532 
H  3.38447  -1.6706     3.77687  -0.139033  -0.1075   -0.194281 
H  0.509327 -4.72991    2.94061   0.0544795  0.624344 -0.357188 
H -0.699584 -3.18643    1.49936   0.326089   0.772368  0.302748 
H -1.62319  -0.967265  -2.18796   0.202695  -1.0012   -0.295834 
H -3.09956   0.439232  -3.48892   0.331935   0.124647 -0.224782 
36
Energy=-228.103771049 Properties=species:S:1:pos:R:3:forces:R:3
C -5.44775   0.686582  3.31999    0.106663   0.105882  -2.97408  
N -4.45078   1.77457   3.16772   -2.47838   -0.658282   0.432348 
C -4.30495   2.26667   4.47537    1.16056   -0.32739    1.16556  
C -3.39343   1.64335   2.29966    1.046     -0.703958  -1.44097  
C -2.12193   1.19789   2.74998   -1.18921    1.82293   -0.736921 
C -1.22793   0.76808   1.8227     0.0381306  1.87649   -0.168663 
C -1.4115    0.850564  0.439492   0.233701  -4.57742    1.70253  
C -0.521546 -0.682982  0.0660867 -1.35594    4.95472   -2.72673  
C -0.517458 -0.634636 -1.29088    1.38911    0.611857   1.24549  
C  0.683931 -1.00281  -2.01038   -0.608064  -1.98962   -1.86644  
C  2.04855  -0.893432 -1.78175   -0.605532   0.531946   1.42479  
C  3.00191  -1.31038  -2.65995    0.385413  -0.189201  -1.21586  
C  2.60081  -1.76282  -3.91791   -0.236544  -0.684061   0.598193 
N  3.59812  -2.01317  -4.92903   -1.26471    0.253848  -0.445104 
O  4.6051   -2.60005  -4.66627    0.852311  -0.333067   0.634147 
O  3.29918  -1.61105  -6.03294   -0.0359041  0.104161  -0.393493 
C  1.23034  -2.04161  -4.15395    2.21467   -0.0388939 -0.921698 
C  0.351694 -1.70599  -3.17435   -1.47775    0.202219  -1.56649  
C -2.61209   1.43788  -0.0184312  2.07146   -1.72636   -0.0876872
C -3.54417   1.8386    0.87053   -1.32292   -0.483753   2.92165  
H -6.32957   1.14927   3.66669   -0.80845    0.19401    1.42591  
H -5.32245  -0.39458   3.63675    0.745878   1.59552    0.263213 
H -5.66395   0.70104   2.28511   -0.928186  -1.50362   -1.79763  
H -3.37841   2.7345    4.44399    1.80197    1.61625    0.718489 
H -5.05325   2.95949   4.89297   -0.077897  -0.568476  -0.590386 
H -4.15974   1.35893   5.0587    -0.269576   0.240836   1.23104  
H -1.80202   1.41473   3.73593   -0.0112397 -0.548856   0.894421 
H -0.240313  0.6775    2.15726    1.18335   -0.989668   0.470568 
H  0.401824 -1.05019   0.509926  -0.887766   0.356654   0.621646 
H -1.27429  -0.148581 -1.90842    0.127429  -0.37718    0.423419 
H  2.39497  -0.426986 -0.885758   0.0489818  0.227786   0.584023 
H  4.05851  -1.22351  -2.42754   -0.205466   0.079704  -0.0993233
H  0.98808  -2.51884  -5.11449   -0.133801   0.358607   0.619175 
H -0.699483 -1.83799  -3.49907    0.50309   -0.0265935  0.78886  
H -2.80769   1.48415  -1.04973   -0.216593   0.158867  -1.10467  
H -4.5421    2.08154   0.526764   0.205211   0.434107  -0.0293294
36
Energy=-229.721253494 Properties=species:S:1:pos:R:3:forces:R:3
C -5.36903   3.33239   -1.14299     0.546553  -0.195269    0.209965 
N -5.45417   1.88529   -1.387      -1.24446    1.98774     2.10259  
C -6.0822    1.72828   -2.63169     0.649411  -1.00833    -1.51876  
C -4.47825   1.02749   -0.939214    1.1384    -0.177519    0.936285 
C -3.52784   0.463213  -1.83154    -1.69835   -0.014509    1.22108  
C -2.40549  -0.0915475 -1.30583    -1.4922    -0.605339    0.238398 
C -2.16827  -0.269471   0.0601344   0.830473   0.869056   -2.26966  
C -0.77268  -0.834623  -0.00550202  0.408362  -0.147629    4.34347  
C  0.435057 -0.227755   0.124127    0.966736   2.65242     1.45125  
C  1.65311  -0.464686   0.985202   -1.4035    -3.36955    -1.45578  
C  2.94199   0.0482461  0.939206   -0.672017   1.19451    -0.670813 
C  4.0379   -0.607113   1.41192     0.590058  -0.887681    0.370018 
C  3.89055  -1.92103    1.85909    -0.825347  -0.484184    1.07905  
N  5.03895  -2.72855    2.19272    -0.0721328  1.43788    -1.14735  
O  4.94482  -3.75881    2.79038    -0.540371  -0.776093    0.605779 
O  6.07377  -2.27558    1.75266     0.915555  -0.00828652  0.0156315
C  2.58912  -2.44226    2.07409     1.93897   -0.0139574   0.507487 
C  1.5406   -1.67186    1.68504    -1.2763    -1.81966     0.247416 
C -3.18166   0.149065   0.951158    2.54424   -0.849116   -0.812722 
C -4.29319   0.743586   0.470901   -1.07841    2.14772    -2.26781  
H -4.51085   3.46143   -0.544008    0.516871   0.555184    1.78675  
H -6.22991   4.02709   -0.89552     0.632547  -1.61778     0.0802855
H -4.95768   3.6382    -2.06777     0.10873    1.27026    -1.43977  
H -6.8886    1.10446   -2.43447    -2.10762   -1.19008    -0.176564 
H -6.4356    2.63393   -3.15057     0.523795  -0.406222    0.360916 
H -5.37676   1.12944   -3.20536    -0.303872   0.291086   -1.09416  
H -3.79353   0.271805  -2.83864     0.255086   0.373416   -0.839914 
H -1.85528  -0.698376  -1.95739     1.20431   -0.216932   -0.998526 
H -0.828058 -1.8321     0.426252    0.296915  -0.432504   -0.310857 
H  0.641781  0.821488  -0.0921138  -1.24221    0.268255   -0.858854 
H  3.11338   0.996821   0.479627   -0.029105   0.556801   -0.285836 
H  5.02422  -0.155838   1.37348    -0.197041  -0.151748   -0.0889435
H  2.53253  -3.43179    2.55022    -0.220113   0.566067   -0.402596 
H  0.576894 -2.21214    1.76988     0.40358    0.846934    0.0104488
H -3.02784   0.0696085  1.9875      0.0901832 -0.288294    1.10238  
H -4.96157   1.25747    1.1508     -0.157723  -0.356639   -0.0303045
36
Energy=-231.050547957 Properties=species:S:1:pos:R:3:forces:R:3
C  2.71534   1.71664  -3.57333  -2.46581   -0.900893   -0.12512   
N  2.99321   0.81592  -2.43236   1.84781   -0.0612574  -2.37841   
C  4.19398   1.33894  -1.925     0.271794   0.770226    1.44362   
C  2.01918   0.270317 -1.6309   -1.55202   -0.218099    0.25243   
C  1.70192   0.83746  -0.36772   0.693667  -1.42019    -1.25127   
C  0.531449  0.479198  0.220047  0.581701  -0.9875      0.1381    
C -0.332628 -0.508941 -0.260295  1.36562    1.01224    -0.273167  
C -1.48366  -0.701406  0.532609 -2.11142   -0.810148   -0.522389  
C -2.35658   0.166123  1.10632   0.579689  -0.762434   -1.50834   
C -3.65149  -0.298643  1.5409   -0.252874   0.672288    1.81473   
C -4.47531  -1.35056   1.16512   1.08868   -0.372036   -0.773635  
C -5.6966   -1.59342   1.71599  -1.1745     0.387164    0.5305    
C -6.21647  -0.669971  2.6243    0.549604   0.781641    0.630043  
N -7.58287  -0.7515    3.08072   0.741863  -1.44644    -0.486398  
O -8.28821   0.211804  3.12574  -0.101241   1.08202     0.149418  
O -7.93957  -1.88294   3.33028  -0.41245   -0.481399    0.233763  
C -5.36901   0.332847  3.16076  -1.9845    -0.95198    -0.102095  
C -4.11869   0.431725  2.63998   0.172795   2.13336     0.53302   
C  0.054738 -1.18895  -1.43656  -0.825184   0.756073    1.60427   
C  1.18917  -0.833355 -2.07391   1.65592    2.5688     -1.09664   
H  2.66113   1.05035  -4.38882   0.840416  -0.264532   -1.80585   
H  3.10428   2.75014  -3.82935   0.344301  -1.67256     1.10872   
H  1.68041   1.79735  -3.37249  -1.87332    1.34233    -0.313461  
H  4.31349   0.827389 -1.02926   1.18489   -0.952547    2.00731   
H  5.12021   1.26524  -2.51747  -0.820264   0.00755182 -0.215926  
H  3.91639   2.3556   -1.65169   1.04556    0.824775    0.0785067 
H  2.45081   1.32989   0.196316  0.275554   0.941891    0.130919  
H  0.443961  0.721958  1.23441  -0.632029   0.845642    1.15557   
H -1.84379  -1.72582   0.459567 -0.134034  -0.112999    0.245446  
H -2.25112   1.25197   1.12103   0.402193  -0.460293    0.148554  
H -4.16898  -2.00104   0.37556   0.302719  -0.322925   -0.387606  
H -6.2965   -2.4424    1.40404   0.0460584  0.24881    -0.00953723
H -5.79212   0.948698  3.96747   0.499605  -0.166493   -0.537603  
H -3.57988   1.32029   3.02465   0.207418  -0.842509   -0.316501  
H -0.584073 -1.91152  -1.85344  -0.577525  -0.916445   -0.292319  
H  1.3741   -1.19364  -3.07843   0.219312  -0.251135    0.191342  
36
Energy=-229.145790476 Properties=species:S:1:pos:R:3:forces:R:3
C -6.36352   -1.48336   0.164993  -0.882499   0.158799  -1.38959  
N -6.01706   -0.111286 -0.235811   0.46565   -2.35886   -2.44551  
C -6.90901    0.832038  0.302698  -0.618278  -0.0464977  0.844751 
C -4.67908    0.164822 -0.385246   1.87804   -0.0681414 -0.413035 
C -3.9596     0.881188  0.608283  -0.671767  -0.168781  -2.35594  
C -2.60294    0.833191  0.576986   1.35737    0.553147  -0.980286 
C -1.84911    0.237371 -0.438158   0.0904264 -4.91596   -0.54189  
C -0.480078  -0.588325 -0.275087   0.430889   5.0778     0.282275 
C  0.399361   0.446099 -0.291603   1.47248    1.64658    3.01142  
C  1.78828    0.520809  0.305999   0.0104442 -2.53548   -2.01694  
C  2.65516    1.4953    0.780643  -1.69233    0.65043    0.069143 
C  4.00868    1.35311   0.822368   1.2687    -0.630612  -0.493213 
C  4.58032    0.218214  0.245051  -0.752405  -0.396311  -0.0659573
N  6.00708    0.126944  0.0532008 -0.0811371 -0.207905   1.29303  
O  6.53568    0.677346 -0.86611    0.0255998  0.410072  -0.848438 
O  6.59114   -0.477392  0.926892   0.200529  -0.326735   0.0735727
C  3.75031   -0.874517 -0.113629   2.17655    0.722617   0.505746 
C  2.40829   -0.693608 -0.0109646 -0.0335951 -1.61286   -1.00079  
C -2.55868   -0.343084 -1.51317    0.166492   0.684744   1.32797  
C -3.90748   -0.353654 -1.49839   -2.68564   -0.249291   1.51243  
H -6.12673   -1.63436   1.18137    1.4505    -0.712801   1.17002  
H -6.21422   -2.391    -0.497474   0.465739   1.47862    0.610879 
H -7.40332   -1.32428   0.272022  -1.69253   -1.00251   -0.554264 
H -6.28051    1.37656   0.924632   0.425453   1.96906    1.46458  
H -7.4647     1.52103  -0.353696   0.222086  -0.688712  -0.212283 
H -7.53777    0.237103  0.963055  -0.816394   0.900761   0.0407706
H -4.452      1.60926   1.19897   -0.172415   0.0785226  0.888275 
H -2.11325    1.55001   1.1617     0.928273   0.312154   1.4444   
H -0.0369191 -1.55729  -0.0533745 -1.56416    0.116166  -0.204637 
H  0.131476   1.50306  -0.3301    -0.832849  -0.336595  -0.622476 
H  2.26268    2.43363   1.10601   -0.346663   0.47465    0.196729 
H  4.64523    2.13571   1.22278   -0.160527  -0.0895644 -0.177635 
H  4.26374   -1.79046  -0.440006  -0.595649   0.449345   0.0503928
H  1.84264   -1.54706  -0.434627   0.120914   0.6966     0.537572 
H -2.0324    -0.835754 -2.27755    0.531468  -0.385335  -0.811212 
H -4.44545   -0.981615 -2.1979    -0.0887812  0.352881  -0.189859 
36
Energy=-233.692958778 Properties=species:S:1:pos:R:3:forces:R:3
C  6.90752    0.239606  -0.440715  -0.10189   -0.0371645   0.789649 
N  5.96354   -0.605175  -1.10192    0.362265   0.203327   -0.0799879
C  6.44713   -1.61573   -1.99091   -0.220537   0.108231   -0.044353 
C  4.63851   -0.537072  -0.797441  -0.541059   0.490491    0.256677 
C  3.96703    0.697554  -0.727484  -0.46986    0.303912    0.0831712
C  2.60971    0.718737  -0.459682   0.240743  -0.027585    0.0352437
C  1.84998   -0.429019  -0.189264   0.0602398 -0.462388   -0.23669  
C  0.432885  -0.397054   0.0704636 -0.627026   0.2982     -0.0187331
C -0.353923   0.705074   0.211738   0.535438  -0.133356    0.22483  
C -1.76144    0.723245   0.527516   0.245473   0.631119    0.417528 
C -2.63855   -0.348673   0.43956    0.668691  -1.08366    -0.56597  
C -3.94142   -0.268381   0.82392   -0.901818   0.249756    0.224661 
C -4.44953    0.93157    1.35167    0.437984  -0.459072    0.213349 
N -5.81758    1.01961    1.7694     0.16684    0.786965   -0.559011 
O -6.49828    0.0299129  1.76212   -0.225461  -1.23622     0.0401912
O -6.27213    2.11687    2.02583    0.333277   0.48641     0.243191 
C -3.57669    2.00945    1.52241   -0.190689  -0.118567   -0.666501 
C -2.28371    1.9166     1.05643    0.191176   0.296917    0.304603 
C  2.53499   -1.66606   -0.249629   0.179226   0.852127    0.0754032
C  3.88509   -1.68106   -0.518408  -0.398192  -0.539904   -0.0654172
H  7.5521    -0.424094   0.153891   0.183966   0.208523    0.101557 
H  6.33245    0.866316   0.261126   0.504885  -0.00662779 -0.324827 
H  7.5619     0.838457  -1.07904   -0.310659   0.0291453  -0.189167 
H  7.41117   -2.01849   -1.69959    0.185064   0.110125    0.0576312
H  5.72273   -2.40643   -1.98493   -0.180536  -0.590978   -0.242382 
H  6.47815   -1.19492   -2.99673    0.339821  -0.100993   -0.248694 
H  4.44386    1.67441   -0.912633  -0.0152892 -0.830864    0.0433215
H  2.11383    1.67028   -0.495345  -0.121163   0.189055    0.096347 
H -0.0604768 -1.36759    0.162816   0.26349    0.19847    -0.0968171
H  0.0951881  1.70327    0.258324  -0.0298493 -0.445753   -0.241011 
H -2.25972   -1.2921     0.0352726 -0.219764   0.303681    0.120069 
H -4.59369   -1.12263    0.696148  -0.0527977  0.129585    0.108067 
H -3.97111    2.93095    1.90138   -0.030581   0.210524    0.237501 
H -1.60687    2.76445    1.16947   -0.293393  -0.163733   -0.0348676
H  2.05915   -2.61339   -0.0560036 -0.266267   0.113848    0.0842798
H  4.34001   -2.65953   -0.483976   0.298254   0.0364517  -0.14284  
36
Energy=-232.403562526 Properties=species:S:1:pos:R:3:forces:R:3
C  0.339829   5.5913   -1.45667   0.885164    0.0133214  0.392036  
N  0.270886   4.34814  -2.15795  -0.617201    0.136746  -0.0733543 
C -0.0949587  4.34758  -3.54073  -0.152366    0.281      0.250997  
C  0.683693   3.19079  -1.57214   0.197127   -0.411969   0.935452  
C  0.269667   2.84053  -0.273692  0.061408   -0.211839   0.305948  
C  0.675991   1.63332   0.26671  -0.0426264  -0.109333  -0.219337  
C  1.53992    0.739266 -0.382871 -1.10944     0.174296  -1.15886   
C  1.83201   -0.565889  0.166677  0.454816   -1.61815    0.999124  
C  1.02181   -1.54518   0.654819 -2.5382      1.21697    2.37433   
C  1.20002   -2.6973    1.60228   3.1082      0.29778   -2.67261   
C  0.400643  -3.56418   2.33411  -1.52811     1.53795   -0.385791  
C  0.854827  -4.74993   2.82337   0.90536    -0.635982   0.569705  
C  2.1802    -5.15231   2.58241  -0.9783      0.364603  -0.0832914 
N  2.64287   -6.40277   3.10873   1.06103    -0.0747619 -0.628157  
O  2.45191   -6.68577   4.26041  -0.810444    0.226908   0.831245  
O  3.31621   -7.09759   2.37375   0.0286677   0.0488688 -0.528777  
C  2.99206   -4.33847   1.78782   0.0880396  -0.070265   0.73332   
C  2.52295   -3.11258   1.36986   0.6611     -0.953518   0.180259  
C  1.96169    1.10421  -1.68367  -0.160776    0.23208    1.01668   
C  1.55263    2.3057   -2.21693   0.196072   -0.250747  -0.403663  
H  1.19231    6.14147  -1.88109  -0.00560366  0.318127   0.161144  
H  0.586771   5.34431  -0.410688 -0.258669    0.441988  -0.354845  
H -0.533095   6.24518  -1.52545  -0.16339    -0.395581   0.00465851
H  0.733463   4.53439  -4.21547   0.212478    0.271764  -0.244379  
H -0.509255   3.38222  -3.75621  -0.216367   -0.548877  -0.343898  
H -0.88549    5.08876  -3.66497   0.111727    0.112095  -0.2548    
H -0.403474   3.45281   0.349116  0.433409   -0.187759  -0.663358  
H  0.275259   1.36098   1.22476   0.0492089  -0.134766   0.29778   
H  2.90761   -0.754351  0.204507 -0.0614749   0.0474679 -0.150018  
H -0.0539794 -1.36959   0.764844 -0.0671541   0.74579   -0.952364  
H -0.635108  -3.26976   2.52791   0.233702   -0.155999  -0.0847287 
H  0.201272  -5.37028   3.423     0.111316   -0.012012  -0.0727042 
H  4.00923   -4.63428   1.62592   0.255108   -0.155163  -0.205131  
H  3.16273   -2.46646   0.767422 -0.0861363  -0.567532   0.373527  
H  2.62864    0.501361 -2.27789   0.0201036  -0.247131   0.193345  
H  1.97005    2.53332  -3.1862   -0.277781    0.273628  -0.139484  
36
Energy=-232.321393903 Properties=species:S:1:pos:R:3:forces:R:3
C  1.90781  -5.55237   -1.0565     1.25037   -0.852774   0.81717  
N  2.66706  -4.43292   -1.52529   -0.0657596 -0.374777   0.0900719
C  3.59914  -4.60553   -2.5965    -0.413218   0.562218  -0.310208 
C  2.36884  -3.1831    -1.07577   -0.424181   0.767123   0.771978 
C  2.27088  -2.90515    0.300173  -0.0204671  0.192592   0.147618 
C  2.01074  -1.61112    0.715262  -0.249394   0.436431  -0.147002 
C  1.77475  -0.542866  -0.162699   0.360888  -0.918664  -0.97006  
C  1.49413   0.840403   0.156523  -1.03847    1.60386    1.69457  
C  0.367607  1.31262    0.757906  -2.4843    -0.655952  -2.38058  
C -0.200238  2.69662    0.871507   3.33885   -0.173738   1.38263  
C -1.41837   3.35659    0.78996   -0.628173  -1.90536   -0.816682 
C -1.60032   4.62666    1.24326    0.302319   1.09392    0.325158 
C -0.534579  5.32338    1.83937   -0.18848   -0.493861  -0.462176 
N -0.70734   6.68101    2.2697    -0.718093  -0.518381   1.08309  
O  0.253488  7.37413    2.46799    1.10748    0.213488  -0.330614 
O -1.8326    7.03428    2.56186   -0.522881  -0.0977683 -0.444721 
C  0.686463  4.66398    2.00398   -0.0450338  0.545774  -0.681785 
C  0.856276  3.40589    1.46927    0.233478   0.881067   0.613833 
C  1.86311  -0.832903  -1.54517    0.0327298 -0.362573   0.923296 
C  2.12411  -2.12188   -1.95219    0.154744   0.253138  -0.399667 
H  2.24588  -5.67571   -0.0172539 -0.395799  -0.592197   0.152288 
H  2.26718  -6.42172   -1.63195   -0.529374   0.175554   0.298799 
H  0.816405 -5.49993   -1.03703    0.168726   0.380119  -0.466971 
H  4.06526  -5.58479   -2.61231    0.0592665 -0.0188713  0.282813 
H  3.03482  -4.47341   -3.49876    0.0163476 -0.0881402 -1.25096  
H  4.34377  -3.81015   -2.54542    0.124901  -0.186444   0.0507316
H  2.42776  -3.65154    1.09654   -0.0503771  0.307377  -0.783263 
H  2.02466  -1.41877    1.77139   -0.156468   0.15473    0.278022 
H  2.29985   1.55935   -0.0101991 -0.156302  -0.198716  -0.353546 
H -0.523132  0.679934   0.838854   0.605122  -0.76244    0.155022 
H -2.26053   2.82844    0.33296    0.191173   0.180533   0.144829 
H -2.56062   5.11012    1.11831    0.123602   0.0333867  0.0808094
H  1.50475   5.20468    2.43571    0.20351    0.105273   0.261424 
H  1.8154    2.89796    1.57802   -0.313572   0.42212    0.0776105
H  1.69698  -0.0960663 -2.31382   -0.0766996  0.238596   0.203694 
H  2.11236  -2.26716   -3.02191    0.203532  -0.346644  -0.0372207
36
Energy=-232.526660571 Properties=species:S:1:pos:R:3:forces:R:3
C -4.1286    -0.250908  -2.09088   -0.938692   0.377544   -0.792778   
N -2.95918    0.390183  -2.60667   -0.176843  -0.469019    0.225516   
C -3.0117     1.12355   -3.83337    0.174736  -0.0994686   0.113795   
C -1.83392    0.413599  -1.84099    0.648905  -0.318437    0.662217   
C -1.3417    -0.754003  -1.22902    0.263512  -0.188783    0.248761   
C -0.169359  -0.694876  -0.496482  -0.0995511  0.129045   -0.176149   
C  0.548689   0.488235  -0.267743  -0.128971  -0.0992051  -0.919418   
C  1.80575    0.490297   0.440009   1.66565   -0.344579    1.28263    
C  2.70316   -0.518683   0.614136  -0.893994  -1.91661    -0.561742   
C  3.91151   -0.816393   1.41976   -0.46278    3.14521     1.00991    
C  5.19826   -1.10818    0.989413  -0.812501  -0.545805   -1.55692    
C  6.29093   -0.975132   1.78943    0.651682  -0.139677    1.22044    
C  6.14825   -0.509778   3.10839   -0.508701  -0.423168   -1.12644    
N  7.30954   -0.403296   3.94287    0.170937   1.28453     0.828249   
O  7.64839   -1.31724    4.64487   -0.176842  -0.992284   -0.118833   
O  7.84661    0.685503   3.99233   -0.0349025  0.20449    -0.472778   
C  4.87653   -0.137355   3.55211    0.591581  -0.893279    0.223215   
C  3.78423   -0.352824   2.74094   -0.102532   0.381307    0.149411   
C  0.0407265  1.66062   -0.876536  -0.126773  -0.850437    0.49848    
C -1.12509    1.59532   -1.60582    0.370277   0.402324   -4.95941e-05
H -4.83876   -0.237154  -2.93054   -0.138973  -0.209501    0.369007   
H -4.5408     0.387722  -1.29195   -0.0897075 -0.461087    0.101812   
H -4.02809   -1.29069   -1.76989    0.276912   0.272188    0.0772972  
H -4.00118    1.50311   -4.06432   -0.127993  -0.0829262   0.000902549
H -2.33697    1.95037   -3.72794    0.258599   0.557856   -0.291412   
H -2.63505    0.480902  -4.63014   -0.176428   0.00562011 -0.399083   
H -1.80994   -1.74795   -1.32238    0.0807797  0.825779   -0.127563   
H  0.220887  -1.61866   -0.113164   0.0857602 -0.15395     0.247426   
H  2.04003    1.44386    0.919283   0.158263  -0.0371992  -0.28868    
H  2.46956   -1.5324     0.270537  -0.654126   0.322268   -0.927339   
H  5.32927   -1.46752   -0.0356376  0.0132885  0.210862    0.276618   
H  7.26779   -1.2554     1.41697   -0.0470908  0.0776395   0.0707806  
H  4.76572    0.193385   4.56536   -0.102486   0.233011    0.228915   
H  2.78809   -0.0825867  3.09367    0.358332  -0.0538694  -0.0362002  
H  0.502462   2.62834   -0.76853    0.242796  -0.0796946   0.188266   
H -1.47426    2.545     -1.9823    -0.212123  -0.070691   -0.228264   
36
Energy=-232.722620722 Properties=species:S:1:pos:R:3:forces:R:3
C  7.06824   0.499998   0.53745    1.09514     0.330826   -1.39116  
N  6.10957  -0.301801  -0.160583  -0.9288     -0.0437405   0.109761 
C  6.48815  -1.48275   -0.874743   0.604164   -0.15979     1.0121   
C  4.78313  -0.047021   0.0087896 -0.94901     0.737473    0.306331 
C  4.26105   1.24941   -0.154831  -0.304043    0.190969    0.121495 
C  2.89977   1.45611   -0.0180853 -0.44827    -0.0707096   0.262504 
C  1.98985   0.449663   0.337973  -0.0263353  -2.18911    -0.767121 
C  0.532559  0.522487   0.282091  -0.73504     0.973099    0.437642 
C -0.467169 -0.350463  -0.0215757  2.11055     1.57504    -1.76823  
C -1.87098   0.0500297 -0.180136  -0.633076   -1.25464     1.62418  
C -2.58563   0.953501  -0.954139   1.82667     0.545748   -0.582588 
C -3.93743   1.08627   -0.872577  -1.18898    -0.145358    0.368201 
C -4.67446   0.278733   0.0113075  0.591576   -0.167886   -0.548998 
N -6.09972   0.401324   0.0974201  0.0423868   0.23934     0.903913 
O -6.6871    0.995801  -0.765424  -0.109207    0.424342   -1.07325  
O -6.65842  -0.0156814  1.09257    0.316346   -0.489634    0.227045 
C -3.99637  -0.692133   0.753234  -0.161902    0.669718    0.254045 
C -2.62112  -0.750094   0.699465  -0.456071   -0.49441    -0.126846 
C  2.52432  -0.849178   0.512627   0.601691    0.784428   -0.132907 
C  3.87927  -1.04916    0.373399  -0.284947   -0.544882    0.0441074
H  7.24342   1.34081   -0.149496   0.557927    0.396418    0.362027 
H  7.9955   -0.0951113  0.58313   -0.238996    0.392948    0.352914 
H  6.80951   0.926029   1.51      -0.354939   -0.599154   -0.152299 
H  5.83982  -1.75207   -1.70154   -0.26823     0.227676    0.186165 
H  7.47115  -1.28218   -1.25353    0.624377   -0.136383   -0.468979 
H  6.56582  -2.29287   -0.148528   0.0215791  -0.665906   -0.217487 
H  4.86402   2.13095   -0.429055  -0.148124   -0.80971     0.192339 
H  2.52554   2.43969   -0.230542  -0.210887    0.281196    0.0343464
H  0.230859  1.5018     0.661285  -0.42096     0.013764   -0.273865 
H -0.241248 -1.29735   -0.524192   0.00729212  0.134653    0.583353 
H -2.0293    1.58749   -1.65098   -0.184785   -0.16367     0.213764 
H -4.44149   1.83519   -1.4697    -0.0685543  -0.13291     0.0607251
H -4.55598  -1.28971    1.44467   -0.159977   -0.268817    0.104485 
H -2.08839  -1.49321    1.29419   -0.265155    0.240802   -0.0914297
H  1.92523  -1.70054    0.791209  -0.252143    0.187195    0.0220902
H  4.20981  -2.05498    0.584618   0.398733   -0.00893008 -0.188374 
36
Energy=-231.941637175 Properties=species:S:1:pos:R:3:forces:R:3
C  0.42892    3.54896   4.687     -1.66815    0.509416   0.228925  
N  0.415045   3.62811   3.25769    0.995909  -0.215247  -0.368983  
C  0.353223   4.88981   2.58563    0.340455   0.380868   0.865836  
C  0.678204   2.51349   2.52189    0.0418861 -1.20141   -0.107707  
C -0.0110158  1.30793   2.74922    0.0770874 -0.357369  -0.0616097 
C  0.255083   0.211521  1.94823    0.344603  -0.315662  -0.212303  
C  1.22905    0.20094   0.938801   0.210467   1.73404   -1.56867   
C  1.39892   -0.828438 -0.0812602  0.2279    -1.72152   -0.29022   
C  1.56403   -0.83595  -1.4327    -2.1382     2.1265    -1.74165   
C  1.46288   -1.86084  -2.52587    1.68898   -1.60592    3.43768   
C  1.50463   -1.87705  -3.91297   -0.437557   2.1822     0.338753  
C  1.76867   -3.00347  -4.62929   -0.0910274 -1.33942   -0.150606  
C  2.03045   -4.21609  -3.96778   -0.339213   1.24343   -0.103265  
N  2.28286   -5.39575  -4.74285    1.06152   -0.912582   0.4974    
O  1.3755    -6.066    -5.15561   -0.9737     0.274803  -0.238391  
O  3.44347   -5.73849  -4.85182    0.294749   0.408366   0.0112376 
C  2.06848   -4.22103  -2.57086   -0.626482  -0.380009  -0.524701  
C  1.72593   -3.08066  -1.87821    0.357364  -0.976807  -0.300207  
C  1.9265     1.41365   0.724211  -0.612709  -0.11576    0.697137  
C  1.65612    2.50179   1.52302    0.386492   0.0351689 -0.447039  
H -0.510152   3.02803   4.92433    0.068205   0.0604735  0.683521  
H  0.337655   4.58692   5.04806    0.205285  -0.532353   0.22284   
H  1.23378    3.01083   5.19386    0.256363   0.188484  -0.549732  
H  0.833365   4.91688   1.61342    0.105367  -0.117372   0.109467  
H -0.688375   5.11536   2.46646   -0.786177   0.46541   -0.318804  
H  0.782539   5.62894   3.26321    0.166561   0.358627  -0.332447  
H -0.796099   1.17656   3.51229    0.592063   0.391316  -0.454578  
H -0.346588  -0.66541   2.09516   -0.0785581 -0.336545   0.00959318
H  1.46813   -1.79311   0.427158  -0.27978   -0.13651   -0.111823  
H  1.38088    0.072152 -2.01757    0.411203   0.797513   0.897699  
H  1.30769   -0.941526 -4.44498    0.127843  -0.25189    0.0842906 
H  1.74891   -2.97019  -5.71096    0.0391707 -0.0382354  0.0988613 
H  2.24339   -5.15102  -2.068      0.200357  -0.221084   0.202391  
H  1.73426   -3.08845  -0.787523   0.0328161 -0.332053  -0.603075  
H  2.69945    1.52564  -0.0183128 -0.0391724 -0.31975   -0.0933882 
H  2.27601    3.36496   1.3327    -0.161926   0.270885   0.193578  
36
Energy=-232.475442737 Properties=species:S:1:pos:R:3:forces:R:3
C -1.67253    2.28403   4.38067  -0.789265    1.55835     0.0375119
N -0.391989   2.65505   3.85927   0.351775   -0.621817    0.298838 
C  0.465008   3.51686   4.61321  -0.298772   -0.0660452  -0.0888726
C  0.0876447  2.01826   2.75587  -0.105876   -0.640335   -0.96363  
C -0.683609   1.9045    1.58442  -0.00893448 -0.0667614  -0.235001 
C -0.140634   1.28925   0.470351  0.270411   -0.366914   -0.0878463
C  1.13467    0.705611  0.445424  0.153889    0.586502    1.06794  
C  1.78104    0.037726 -0.661813 -0.311709   -1.19393    -2.03102  
C  1.30723   -1.05443  -1.32243  -0.015456   -2.60118     2.34097  
C  1.97315   -2.0411   -2.23588   0.313639    3.45458    -1.20944  
C  1.99565   -3.40488  -2.49209  -1.06086    -0.0829074   1.8613   
C  2.52703   -3.93273  -3.62816   0.801496   -0.076699   -0.907231 
C  3.07045   -3.08849  -4.6123   -0.145705   -0.00247905  0.565956 
N  3.68109   -3.62381  -5.79491  -1.08165    -0.888741    0.042665 
O  3.81837   -2.91378  -6.75403   0.348035    1.12298    -0.468161 
O  3.90146   -4.81802  -5.83587   0.235791   -0.269662    0.541732 
C  2.9993    -1.70605  -4.42084   0.622665   -0.307262    0.199797 
C  2.5206    -1.20942  -3.22847   0.359047    0.023603   -1.07902  
C  1.89968    0.813528  1.63129  -0.825183    0.228801   -0.427885 
C  1.3549     1.42845   2.73598   0.525146   -0.0200151   0.034854 
H -2.37611    2.85592   3.7582   -0.639923   -0.175459    0.33463  
H -1.71826    2.69479   5.40304  -0.213875   -0.449762   -0.294736 
H -1.98829    1.23833   4.34748   0.647037    0.0335742   0.0241954
H  0.753869   3.10943   5.57603  -0.00592618 -0.0247514   0.381217 
H  1.34652    3.6779    4.02414   0.518292    0.183428   -0.187508 
H -0.0466325  4.47395   4.72242   0.035724    0.138928    0.317185 
H -1.70139    2.31297   1.46967   0.731239   -0.170884    0.397316 
H -0.724982   1.29315  -0.430276 -0.114235   -0.177383   -0.276383 
H  2.68836    0.497505 -1.06086   0.0137836  -0.149505    0.454808 
H  0.47958   -1.63799  -0.904448 -0.384978    0.84759     0.3331   
H  1.57321   -4.07721  -1.73939   0.0920528   0.139251   -0.252751 
H  2.55599   -5.00664  -3.76008   0.0217758   0.118356   -0.10133  
H  3.43622   -1.06493  -5.16003  -0.00851901  0.200541   -0.281535 
H  2.48406   -0.131077 -3.06853   0.135612   -0.420551   -0.291881 
H  2.8897     0.400349  1.73372   0.00457623 -0.137223   -0.289583 
H  1.98144    1.41196   3.61502  -0.171123    0.273787    0.23981  
36
Energy=-232.505420064 Properties=species:S:1:pos:R:3:forces:R:3
C -0.724116  -5.04945   2.17024   0.496207    0.153141    1.5678   
N  0.538679  -4.55011   1.7174    0.22993     0.133891    0.0272106
C  1.60257   -5.44976   1.39065  -0.820291   -0.487088   -0.658958 
C  0.68719   -3.23394   1.40327  -0.488002    1.24795     0.020788 
C  0.303899  -2.22038   2.30096   0.0408909   0.390708   -0.0677223
C  0.514312  -0.895852  1.9606    0.305241    0.532387   -0.289352 
C  1.04254   -0.481386  0.728991  0.856754   -1.1943     -1.50605  
C  1.42859    0.839056  0.246595 -0.5582      2.36212    -0.0243781
C  1.14366    1.45851  -0.93188  -0.464175   -1.70882    -0.991841 
C  1.37256    2.76557  -1.58083   1.83724     0.655755    2.45848  
C  0.442641   3.76518  -1.83     -1.2572     -1.17383     0.0624213
C  0.796327   5.05513  -2.08016   0.631962    0.927156   -0.512015 
C  2.15159    5.42907  -2.07813  -0.449932   -0.529683   -0.120431 
N  2.5316     6.77587  -2.39424  -0.453916    0.357962    1.3266   
O  3.66168    7.01938  -2.72062   0.94562    -0.436932   -0.546086 
O  1.71809    7.65091  -2.17319  -0.633249   -0.0557621  -0.25807  
C  3.11093    4.46422  -1.75944  -0.218611    0.0942151  -1.00508  
C  2.72372    3.15412  -1.58268   0.372668    0.00419342  0.334928 
C  1.41445   -1.50632  -0.173419 -0.768083   -0.193265    0.810303 
C  1.20449   -2.82245   0.171488  0.365959   -0.108471   -0.412278 
H -1.07075   -4.29323   2.88963  -0.350599   -0.375897   -0.0470606
H -0.483978  -5.96539   2.73543  -0.558585    0.114275   -0.226145 
H -1.53563   -5.21232   1.45665   0.426188   -0.094751   -0.393823 
H  2.59955   -5.02511   1.43721  -0.17653     0.343267   -0.0483206
H  1.52969   -6.24734   2.10378   0.255303   -0.663818    0.387784 
H  1.38977   -5.86059   0.402902  0.517294   -0.352919   -0.345978 
H -0.127807  -2.4059    3.29851   0.326472   -0.139367   -0.734895 
H  0.286717  -0.153107  2.70164  -0.158763    0.323125    0.110899 
H  1.88319    1.45392   1.02707  -0.214597    0.193249   -0.0457092
H  0.807263   0.87548  -1.79627  -0.664075   -0.76117     0.606488 
H -0.61723    3.49371  -1.83133   0.310911    0.130436    0.0812619
H  0.0329953  5.78764  -2.30881   0.150962    0.0398381   0.0486794
H  4.14488    4.74485  -1.7828    0.288477    0.0787087   0.141143 
H  3.47363    2.39551  -1.35491  -0.176004    0.286893   -0.0463701
H  1.82573   -1.31104  -1.15018  -0.00386313  0.288578    0.06207  
H  1.45837   -3.53548  -0.598366  0.0565926  -0.381777    0.233698 
36
Energy=-232.198740649 Properties=species:S:1:pos:R:3:forces:R:3
C -1.59844    4.53943    2.42663   -0.271106   -0.233187   -1.29926  
N -0.416544   3.79764    2.73705    0.547368    0.518114    0.960404 
C  0.17379    3.95729    4.03057   -0.4433     -0.776574    0.210622 
C  0.0888485  2.86348    1.88561    0.0118387  -0.229666   -1.19466  
C  0.285975   3.14803    0.521695   0.129279   -0.17954    -0.223121 
C  0.844668   2.18483   -0.299649   0.338867   -0.567245   -0.0929871
C  1.18268    0.893274   0.130814  -0.437536   -0.112749    1.53188  
C  1.83323   -0.20521   -0.567385  -0.0327127  -1.11131    -2.04978  
C  1.31621   -1.41609   -0.914027   0.597423   -0.346349    3.58197  
C  2.04781   -2.61398   -1.41889   -0.0952592   1.598      -2.35259  
C  2.47159   -3.86752   -1.00044   -0.802298    0.935614    1.88975  
C  3.00011   -4.78879   -1.85107    0.642693   -0.38575    -1.18132  
C  3.12191   -4.49733   -3.22103   -0.330185    0.274931    1.23558  
N  3.70032   -5.47519   -4.09571   -0.513907   -0.066545   -1.37001  
O  4.89099   -5.62526   -4.14754    0.727638    0.161518    0.737864 
O  2.94147   -6.04761   -4.85258   -0.454022   -0.00377892  0.215897 
C  2.63853   -3.27275   -3.68964    0.786162   -0.491328    0.0127763
C  2.17635   -2.33646   -2.79114    0.00569524 -0.378414   -0.581897 
C  0.970263   0.610718   1.50128   -0.490103    0.749166   -0.659812 
C  0.415846   1.57364    2.31409    0.163582   -0.274471    0.337731 
H -2.40235    3.80342    2.27973   -0.243003    0.211181   -0.0647388
H -1.39299    5.01145    1.45142   -0.583241    0.349668    0.331475 
H -1.95473    5.26426    3.16282    0.641871   -0.178821   -0.0770787
H  0.774399   4.85368    4.14107    0.248146    0.201828   -0.183846 
H -0.653082   4.00549    4.71171   -0.306821    0.131709    0.932919 
H  0.749473   3.06036    4.26257    0.214776    0.340692    0.116286 
H  0.0591089  4.1193     0.0515217  0.0637112  -0.584373    0.583748 
H  1.05695    2.46353   -1.31447   -0.0289754  -0.0663811  -0.367613 
H  2.81       0.0494758 -0.985632  -0.0476589  -0.116817    0.0543436
H  0.405268  -1.78736   -0.43173   -0.182046    0.667331   -0.20559  
H  2.38051   -4.1138     0.0616692  0.0307915   0.0135331  -0.312786 
H  3.35293   -5.73676   -1.46584   -0.0414754   0.0656326  -0.0829546
H  2.75481   -3.04202   -4.72963   -0.125168    0.071878   -0.316828 
H  1.81842   -1.37169   -3.15284    0.236852   -0.367191   -0.037976 
H  1.18654   -0.346714   1.94614    0.0978065  -0.119178   -0.274646 
H  0.230919   1.25425    3.32865   -0.0556818   0.298874    0.196264 
36
Energy=-232.45147094 Properties=species:S:1:pos:R:3:forces:R:3
C  5.84862   3.04302     2.12965   -0.436368  -0.77863    1.37303    
N  4.48866   3.24927     1.7343     0.434343   0.430744  -0.213951   
C  3.99847   4.59043     1.65202    0.170919  -0.16257    0.133506   
C  3.73905   2.2261      1.24011   -0.0936121 -1.1311    -0.263551   
C  3.62908   1.0026      1.92643   -0.124757  -0.3143    -0.0973666  
C  2.82016   0.00498187  1.41175   -0.140933  -0.268154  -0.39197    
C  2.1313    0.109748    0.194308  -1.0916     2.03905   -0.554304   
C  1.0963   -0.802769   -0.278165  -0.448259  -1.66984   -0.450479   
C -0.184273 -0.671015   -0.721415  -1.2015     1.49191    3.04479    
C -1.27931  -1.68494    -0.855557   2.72616   -0.77345   -2.14843    
C -2.60575  -1.88104    -0.497546   0.40738    1.73356    1.24291    
C -3.37624  -2.86577    -1.0345    -0.256577  -0.995101  -0.561763   
C -2.84249  -3.72902    -2.00737   -0.0261486  0.768475   0.0632169  
N -3.64858  -4.76191    -2.58802    0.622072  -0.58386    0.265699   
O -4.83732  -4.74067    -2.41668   -1.04371    0.52445    0.255535   
O -3.09175  -5.68186    -3.15372    0.542823   0.167563  -0.259967   
C -1.53265  -3.51504    -2.44483   -0.104308  -0.570788   0.557344   
C -0.759126 -2.556      -1.82883   -0.236     -0.766847  -0.703211   
C  2.25651   1.33889    -0.496113   0.405417  -0.307373   0.804306   
C  3.06124   2.32855     0.0217974 -0.245933   0.23048   -0.439448   
H  5.9173    1.96718     2.34737    0.34569    0.28091    0.0126837  
H  5.94724   3.58582     3.08447    0.585908  -0.0678611 -0.257626   
H  6.65947   3.28499     1.43808   -0.374109   0.368081  -0.222824   
H  4.37283   5.14213     0.796483   0.243207   0.303033  -0.157976   
H  2.92958   4.53172     1.58843   -0.615861   0.140036  -0.0861149  
H  4.25339   5.08672     2.58926    0.117008   0.282807  -0.0838352  
H  4.12076   0.784966    2.88913   -0.242112   0.437079  -0.647279   
H  2.69433  -0.882866    2.00209   -0.049281  -0.331824   0.0583132  
H  1.52892  -1.80533    -0.318017  -0.430333  -0.298895   0.241049   
H -0.720305  0.275524   -0.591044   0.740263   0.408742  -0.115153   
H -3.03965  -1.21597     0.255064   0.0677427 -0.202369  -0.214338   
H -4.39343  -3.00109    -0.690198   0.0729551 -0.0439362 -0.126083   
H -1.11918  -4.18914    -3.168      0.0689478 -0.0872338 -0.332867   
H  0.270443 -2.40184    -2.15433   -0.415911  -0.247491   0.000695972
H  1.77887   1.53493    -1.44204   -0.142009  -0.296029   0.00105822 
H  3.14932   3.20768    -0.598612   0.168479   0.290733   0.274395   
36
Energy=-234.009535213 Properties=species:S:1:pos:R:3:forces:R:3
C  5.34354   1.8724    3.532     0.151123   0.153706   -0.670952  
N  5.37514   1.26457   2.21211   0.81307    0.190333    0.419281  
C  6.64636   1.2415    1.5105   -0.574316  -0.171704   -0.0307494 
C  4.25872   0.78073   1.61669  -0.535509  -0.489596   -0.0726284 
C  3.01161   1.37276   1.86195  -0.0433832  0.324484   -0.0927075 
C  1.86848   0.966587  1.23021   0.127618  -0.508911   -0.430782  
C  1.91303  -0.100205  0.310618 -0.0358706  0.449707    0.235809  
C  0.7894   -0.541445 -0.460888  0.0805966 -0.484075   -0.07691   
C -0.463961 -0.051961 -0.460135 -0.156748   0.160874    0.0661332 
C -1.55424  -0.527854 -1.27335   0.170968  -0.157066   -0.0572887 
C -1.46814  -1.59148  -2.18091   0.0508096 -0.0925744  -0.181384  
C -2.54428  -1.97544  -2.94131  -0.380049   0.159752    0.139521  
C -3.78371  -1.3393   -2.78615   0.680848   0.335785    0.221449  
N -4.9114   -1.75375  -3.52457  -0.23343   -0.61866    -0.413571  
O -4.80466  -2.70329  -4.28834   0.28486    0.156129    0.14052   
O -5.95957  -1.16865  -3.35081  -0.322232   0.366432    0.130542  
C -3.89261  -0.263628 -1.89782   0.542106  -0.329097    0.0105018 
C -2.78627   0.116498 -1.16793  -0.462416   0.28706     0.340397  
C  3.14671  -0.735733  0.129343 -0.116606  -0.6827     -0.140987  
C  4.29033  -0.358562  0.781664 -0.49931    0.841506    0.237274  
H  6.1082    1.44705   4.1701    0.294909  -0.228325    0.0437638 
H  4.38844   1.69677   3.99154  -0.350363  -0.143774    0.15934   
H  5.51137   2.95088   3.49261   0.0372253  0.13789    -0.110101  
H  7.34881   0.520408  1.92657  -0.0035819 -0.21981    -0.00558946
H  6.45386   1.042     0.450365  0.136423  -0.135101    0.271658  
H  7.10577   2.21468   1.56895   0.187788   0.501865    0.127163  
H  2.96041   2.25258   2.47846   0.0149909  0.0592723   0.214162  
H  0.942161  1.47299   1.42077  -0.14222    0.103641    0.0377054 
H  1.02067  -1.40278  -1.08999  -0.134285   0.243691    0.0367627 
H -0.726486  0.789555  0.180675  0.165401  -0.181817   -0.131342  
H -0.549429 -2.13265  -2.30899   0.203461  -0.0122642   0.00877078
H -2.45976  -2.76931  -3.65673  -0.0122052 -0.239159   -0.125581  
H -4.83385   0.227969 -1.80103  -0.36421    0.224964    0.0975766 
H -2.84757   0.910011 -0.427872 -0.22951    0.00507821 -0.269114  
H  3.1565   -1.62519  -0.502049  0.140103   0.247947    0.075641  
H  5.18979  -0.913686  0.685673  0.513943  -0.255485   -0.204285  
36
Energy=-232.598278223 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78491    0.837964   1.28215   -0.314441   -0.564863   0.131174 
N  5.60238    0.517035   2.06392    1.15338    -0.0715047  0.650411 
C  5.76614    0.294246   3.48955   -0.288117   -0.0625797 -0.458761 
C  4.38272    0.371472   1.49273   -0.838738    0.243007  -0.549205 
C  4.26667   -0.12559    0.186824   0.116231   -0.181841   0.293495 
C  3.05616   -0.357813  -0.406091  -1.68981     0.145478   0.187107 
C  1.86465   -0.0738131  0.290573   0.149863    0.506347   1.43537  
C  0.425916  -0.266157   0.0683474 -0.651034   -0.631897  -2.54373  
C -0.210019   0.305504  -0.970547   1.41226     0.110451  -1.32566  
C -1.47028    0.0282229 -1.65023   -1.3653     -0.636362   1.27074  
C -1.75717   -0.463101  -2.93034    0.813192    0.442561   0.349165 
C -3.04263   -0.74561   -3.31957   -0.790937   -0.0269976  0.562041 
C -4.10435   -0.598235  -2.41626    1.49453     0.355913   0.297746 
N -5.41998   -0.93996   -2.79205   -1.58468    -0.780677  -0.214172 
O -5.74923   -2.11766   -2.82314    0.649138    0.475221   0.0018969
O -6.19311   -0.0379227 -3.0366     0.15262     0.292537   0.0291849
C -3.84701   -0.0942044 -1.1365    -0.00613941 -0.180081  -0.72888  
C -2.54832    0.206459  -0.784054  -0.441722   -0.149245   0.329377 
C  1.98932    0.494057   1.56364    0.09435     0.381417   0.284073 
C  3.19618    0.761496   2.15323    0.704299   -0.481216  -0.611243 
H  7.6855     0.633347   1.84771    0.0667575  -0.0860975  0.184575 
H  6.78136    1.88094    1.0244     0.0102587   0.661547  -0.207295 
H  6.83814    0.257273   0.358672   0.00347849  0.0183059  0.101851 
H  5.60215    1.19349    4.08199   -0.176349    0.100553   0.110088 
H  5.09281   -0.513111   3.79866   -0.0617598   0.298027   0.0823299
H  6.77131   -0.0436458  3.68192    0.411976   -0.108631   0.0419146
H  5.15156   -0.447874  -0.332681   0.0511042   0.08525   -0.150532 
H  3.01447   -0.774072  -1.39393   -0.0683418  -0.11982   -0.244368 
H -0.0930646 -1.02871    0.651727   0.250678    0.176682  -0.0657515
H  0.276572   1.08922   -1.55083    0.722329   -0.164576   0.166672 
H -0.972987  -0.626367  -3.64567    0.292183    0.0285907 -0.0648311
H -3.25595   -1.09024   -4.312      0.0390873  -0.156148  -0.221991 
H -4.66321    0.0342485 -0.462487  -0.292657    0.0691591  0.364877 
H -2.30315    0.546146   0.21875   -0.342596    0.0176167 -0.167201 
H  1.06867    0.808801   2.05682    0.30979    -0.14299    0.065763 
H  3.25625    1.26921    3.08329    0.0151103   0.136865   0.613774 
36
Energy=-233.878037209 Properties=species:S:1:pos:R:3:forces:R:3
C  2.59574  -2.6893   -4.89047  -0.200014   0.789482   -0.107592 
N  1.46424  -1.85687  -4.51723  -0.43187   -0.416974   -0.659569 
C  0.551415 -1.41757  -5.55809   0.540205  -0.308448   -0.0332423
C  1.27824  -1.42564  -3.24661  -0.137506  -0.0240271   0.763338 
C  2.37914  -1.17091  -2.41652   0.219317   0.187805   -0.139695 
C  2.24492  -0.666565 -1.15222  -0.690562   0.115695    0.200937 
C  0.962171 -0.405658 -0.630537  0.485167   0.0440647  -0.256243 
C  0.719298  0.196682  0.646447 -0.379608  -0.206371    0.318883 
C  1.62303   0.59681   1.55951   0.222519  -0.332123    0.0688026
C  1.32875   1.17388   2.84761  -0.294179   0.189428   -0.0239043
C  0.104375  1.06526   3.51955  -0.179718   0.0650322  -0.120959 
C -0.11848   1.70409   4.71367   0.444742   0.0974448   0.329064 
C  0.904442  2.44473   5.32197  -0.0465584 -0.277599   -0.826288 
N  0.703357  3.06467   6.57256  -0.312132  -0.0449075   0.808802 
O -0.121863  2.5968    7.34487  -0.0179979 -0.085902   -0.47705  
O  1.38554   4.02862   6.84937   0.361467   0.334429   -0.0823279
C  2.1318    2.58212   4.66412  -0.488777  -0.320436   -0.194009 
C  2.31614   1.95088   3.4522    0.631243  -0.00553154  0.197435 
C -0.133804 -0.73487  -1.43626  -0.536491  -0.20776     0.378826 
C -0.011368 -1.27121  -2.69045   1.00972    0.281617    0.15311  
H  2.35819  -3.29556  -5.75581  -0.234873  -0.0400544  -0.173366 
H  2.84806  -3.34759  -4.07977   0.0580009 -0.252185    0.445517 
H  3.479    -2.09629  -5.13755   0.109579   0.122544   -0.0739628
H -0.424569 -1.11391  -5.18157   0.350135   0.134124    0.0616755
H  1.02504  -0.611239 -6.12927  -0.195082   0.171328    0.0497231
H  0.396571 -2.23729  -6.24046  -0.176171  -0.389728   -0.379418 
H  3.3723   -1.26203  -2.81915   0.132113  -0.212077   -0.0791153
H  3.11708  -0.451862 -0.565646  0.159856   0.0445528   0.0802151
H -0.343294  0.297045  0.874454  0.247772   0.137949    0.041715 
H  2.6894    0.480888  1.36686  -0.260028   0.125146   -0.12786  
H -0.697732  0.479814  3.11068  -0.0878862 -0.118923   -0.19904  
H -1.0696    1.64163   5.20424  -0.206674  -0.0786658   0.166688 
H  2.89759   3.16432   5.12412   0.359304   0.21814     0.150097 
H  3.27377   1.98837   2.9397   -0.0850668  0.258671    0.221521 
H -1.124    -0.629863 -0.990871  0.164306   0.0380859  -0.240248 
H -0.861513 -1.58738  -3.24152  -0.534251  -0.03383    -0.242459 
36
Energy=-232.247472898 Properties=species:S:1:pos:R:3:forces:R:3
C -4.47091   0.872117  -1.56311    0.434814   -0.0286963  0.239294  
N -3.58288   0.854313  -0.412609  -0.993206    0.742824  -0.0596041 
C -4.13259   1.3119     0.851718   0.101471   -1.04719   -0.124915  
C -2.2777    0.506652  -0.515908   0.603224   -0.462726  -0.151411  
C -1.56143   0.78346   -1.68905    0.0321324  -0.0200619 -0.00838766
C -0.225667  0.517297  -1.81444    1.03518    -0.380428   0.638675  
C  0.476838 -0.0787197 -0.748176   1.52711     1.52656    2.94897   
C  1.95957   0.0880208 -0.36139   -0.778107   -1.32072   -3.2184    
C  2.7651   -0.157796   0.687991  -1.11386    -0.650099   2.61049   
C  4.18582  -0.457897   0.874515   0.0888246   0.830515  -2.23521   
C  4.95042  -1.00173    1.91471   -0.903293    0.305751   0.163787  
C  6.30381  -1.19125    1.78779    0.339802   -0.0832608 -0.759136  
C  6.95046  -0.891494   0.580749  -1.01805     0.297975   0.0846018 
N  8.32763  -1.14013    0.405637   1.19003     0.391454   0.0777039 
O  9.02335  -0.26603   -0.0926225 -0.537232   -0.11308   -0.137365  
O  8.78215  -2.19469    0.796191  -0.208202   -0.336178   0.219881  
C  6.21266  -0.332384  -0.468581  -0.0720549  -0.0934429  0.510598  
C  4.85932  -0.128361  -0.301073   0.997542   -0.097602  -0.73951   
C -0.26156  -0.422271   0.390009  -0.389048   -0.689828   0.378642  
C -1.60575  -0.190575   0.512977  -0.0215542   0.334066  -0.849345  
H -3.91164   1.0368    -2.47574   -0.03187    -0.0178093 -0.113045  
H -5.18446   1.6686    -1.45958   -0.352634    0.399172   0.0831418 
H -5.01886  -0.0655751 -1.67854    0.00720024 -0.154486   0.188861  
H -4.72045   2.22618    0.780697  -0.0759503  -0.127556  -0.333477  
H -4.72615   0.489457   1.26646   -0.357262    0.262175   0.194439  
H -3.32558   1.49642    1.54182    0.345978    0.123666   0.183593  
H -2.04223   1.3297    -2.48104    0.00446481 -0.0637395 -0.184969  
H  0.29055   0.780066  -2.71738    0.177722    0.176693  -0.195423  
H  2.39593   0.152609  -1.35968    0.737221    0.194832   0.0913985 
H  2.35742  -0.198928   1.69785   -0.900043   -0.136074  -0.0715321 
H  4.49373  -1.28027    2.84592   -0.244623    0.0252634  0.222473  
H  6.88593  -1.57763    2.60083    0.0769886  -0.170671   0.187493  
H  6.71631  -0.0881822 -1.37615    0.182027    0.113167  -0.417311  
H  4.24413   0.250895  -1.11275    0.595697    0.0344274  0.105187  
H  0.261885 -0.976728   1.17005   -0.216356    0.308422  -0.0944769 
H -2.15174  -0.538781   1.35383   -0.264073   -0.0733034  0.564283  
36
Energy=-232.333648055 Properties=species:S:1:pos:R:3:forces:R:3
C -0.362623  4.19693   -3.94599  -0.300318  -0.053954    0.603109  
N -0.908758  3.11362   -3.14554  -0.569057   1.07002    -0.888231  
C -2.35205   2.95126   -3.15557   0.430597  -0.682297   -0.208108  
C -0.125298  2.33177   -2.36456   0.452574  -0.604389    0.188667  
C  1.03028   2.85701   -1.769    -0.0880477  0.105519   -0.0805094 
C  1.81315   2.12878   -0.915982  0.0870326 -1.24478     0.804677  
C  1.48193   0.79031   -0.625359 -2.17242   -1.71833     1.98792   
C  1.71285  -0.0688303  0.6365    2.94918    1.38712    -1.40828   
C  1.44342  -1.333      1.0104   -2.2363    -0.345932   -0.562976  
C  2.00904  -2.24704    1.99993   1.31861    1.26292     0.534836  
C  1.45226  -3.04415    3.00839  -0.422852   0.432626   -0.579778  
C  2.24019  -3.7415     3.88962   0.861244  -0.100896   -0.020625  
C  3.63618  -3.7144     3.76538  -0.677593   0.8725     -0.745948  
N  4.46506  -4.46509    4.62459   0.393351  -0.666111    1.37726   
O  4.39764  -4.26275    5.8291   -0.281145   0.161084   -0.469931  
O  5.19077  -5.30908    4.14267   0.101469   0.150389   -0.43236   
C  4.21822  -2.91354    2.77649  -0.509517  -0.513593    0.13124   
C  3.40059  -2.20284    1.9235    0.765394  -0.162185   -0.00717603
C  0.371244  0.250095  -1.28359  -0.177228  -0.392523   -0.882152  
C -0.399855  0.96027   -2.1649    0.499422   0.765642    0.114468  
H -0.84709   4.24257   -4.91346  -0.217879  -0.156501   -0.192918  
H  0.68814   4.03928   -4.10503   0.452186  -0.129869   -0.0610993 
H -0.494212  5.16948   -3.46673  -0.0453347  0.150203    0.115714  
H -2.88315   3.76211   -3.65255   0.370381  -0.100881   -0.128904  
H -2.57062   1.98621   -3.62635  -0.394513   0.187056   -0.209553  
H -2.71578   2.89647   -2.14253  -0.167417   0.00867333  0.5236    
H  1.25365   3.90228   -1.88855   0.119271   0.116069   -0.181146  
H  2.66803   2.58299   -0.4537    0.18759    0.143796    0.210912  
H  2.54819   0.454789   1.10468  -0.00494   -0.358305    0.813546  
H  0.597507 -1.86707    0.578078 -0.19943    0.324943   -0.471576  
H  0.387328 -3.12497    3.12102  -0.283304   0.124539   -0.0442159 
H  1.80536  -4.32287    4.67837  -0.155779  -0.166623    0.1348    
H  5.28146  -2.88254    2.70206   0.449407   0.0430821  -0.117163  
H  3.81494  -1.61528    1.10851   0.184059  -0.0795391   0.35969   
H  0.179222 -0.813706  -1.13752  -0.163832   0.42449    -0.0633123 
H -1.1838    0.49747   -2.71045  -0.554869  -0.253963   -0.144472  
36
Energy=-233.251344882 Properties=species:S:1:pos:R:3:forces:R:3
C  1.19321  -4.20138  -3.91217  -0.449535  -0.0728979  0.333875  
N  0.800001 -4.15369  -2.51372  -0.459783  -0.858736  -1.15603   
C  0.133892 -5.32823  -1.9785    0.835613   0.19724    0.447799  
C  0.971531 -3.04435  -1.75546   0.385305   0.455419   0.388185  
C  0.895903 -1.77044  -2.33628  -0.297063   0.102213   0.00820502
C  0.99049  -0.620933 -1.60108   0.218043   0.112279   0.849772  
C  1.195    -0.690342 -0.208587  0.0778097 -0.346451   0.0212485 
C  1.27397   0.39008   0.735711 -0.111122   1.02541    0.0676651 
C  1.53495   1.67033   0.41424   0.550674   1.90561   -2.12476   
C  1.60505   2.9437    1.13393  -0.462782  -1.50565    1.62258   
C  1.87712   4.27019   0.77509   0.116779  -0.579541  -0.580534  
C  1.88073   5.27936   1.70529  -0.129663  -0.160527   0.634357  
C  1.55541   5.01104   3.04212   0.250949  -0.666588  -0.564084  
N  1.50451   6.04148   4.00355   0.193873   0.970256   0.13922   
O  2.19107   7.03978   3.83509  -0.0191398 -0.296107  -0.27148   
O  0.756101  5.91429   4.94955  -0.196484  -0.371009   0.273993  
C  1.29512   3.692     3.42996  -0.0724162  0.161165  -0.486998  
C  1.32605   2.6956    2.47737  -0.342543   0.444607   1.21372   
C  1.34643  -1.96384   0.351761  0.292387  -0.165248   0.4244    
C  1.28667  -3.11981  -0.380228 -0.427824   0.48274   -0.774557  
H  2.09886  -4.78166  -4.0381    0.334393  -0.262628   0.0674986 
H  1.38058  -3.20644  -4.27167   0.153164   0.263273  -0.20146   
H  0.423473 -4.65347  -4.54143  -0.125027   0.0203787  0.128166  
H -0.273932 -5.99165  -2.74012   0.338117   0.203048  -0.101532  
H  0.855302 -5.85164  -1.34105  -0.16396   -0.473163  -0.124225  
H -0.681283 -5.02081  -1.34404  -0.392798   0.197181   0.270709  
H  0.638957 -1.68248  -3.37696   0.0502042  0.0665554 -0.138659  
H  0.889693  0.332586 -2.08219  -0.0588158  0.205758  -0.0701548 
H  1.08337   0.134955  1.77962   0.111542  -0.215487  -0.383853  
H  1.75623   1.94546  -0.616804 -0.0872844 -0.787334  -0.408063  
H  2.0969    4.53081  -0.243277  0.0675218 -0.0810285 -0.311244  
H  2.12212   6.28606   1.42693  -0.0141182  0.239772  -0.0987274 
H  1.0687    3.49367   4.45289  -0.121471  -0.111421   0.439296  
H  1.07407   1.66914   2.73036   0.163089   0.548446   0.385225  
H  1.60811  -2.01046   1.4097   -0.158105  -0.139434  -0.246372  
H  1.48903  -4.06387   0.060448 -0.0495276 -0.508109   0.32682   
36
Energy=-232.915438054 Properties=species:S:1:pos:R:3:forces:R:3
C  1.90231  -3.18583   -4.88173   0.456215    0.188326    0.452258 
N  2.26838  -1.87611   -4.36873   0.760366   -0.379018   -0.933909 
C  3.29766  -1.13467   -5.07559  -0.36689     0.0154292   0.486431 
C  1.71818  -1.36864   -3.23966  -0.712255    0.318203    0.634294 
C  1.32744  -2.22074   -2.19699   0.104407   -0.100618   -0.220923 
C  0.834498 -1.75177   -1.01043  -0.162117    0.95915     0.10942  
C  0.681308 -0.365378  -0.810162  2.77322    -0.560405    0.453628 
C  0.638506  0.157135   0.588816 -2.05847     0.423424   -0.275069 
C  1.39994   0.644213   1.58555   0.284673   -0.211504   -1.83102  
C  0.937478  1.31431    2.77714  -0.652282   -0.224984    0.575593 
C -0.221747  2.09486    2.87362   0.0474763  -0.0713619  -0.249928 
C -0.61344   2.65464    4.06397   0.191792   -0.15954     0.608839 
C  0.116931  2.41059    5.23527   0.432463   -0.358684   -0.818155 
N -0.307868  2.92044    6.47975   0.182338    0.690439    0.811021 
O  0.516852  3.06022    7.3723   -0.00917624 -0.328226   -0.369731 
O -1.46936   3.24656    6.6054   -0.376157   -0.0462711  -0.202268 
C  1.28754   1.64733    5.16341  -0.390003    0.206361   -0.45029  
C  1.6701    1.12117    3.94768   0.431213   -0.244255    0.181405 
C  1.00093   0.473901  -1.88356  -0.498382    0.638158    0.571681 
C  1.4637    0.0127608 -3.08723  -0.091417   -1.15382     0.246807 
H  2.64068  -3.54003   -5.59035   0.212845    0.0656797  -0.0898494
H  0.954956 -3.13      -5.38537  -0.617331    0.00827693 -0.307755 
H  1.82461  -3.93202   -4.08799   0.0474366   0.0769751  -0.0829632
H  2.93093  -0.659479  -5.98455  -0.119562    0.209414   -0.0485783
H  3.72962  -0.397999  -4.38896  -0.191627    0.0121428  -0.257793 
H  4.09238  -1.80609   -5.35698   0.339925   -0.365285   -0.141586 
H  1.52622  -3.27464   -2.27796  -0.142861   -0.135297   -0.0283702
H  0.582857 -2.43875   -0.22585   0.0309354  -0.111144    0.2384   
H -0.447076  0.16239    0.701271 -0.23015     0.392449    1.11334  
H  2.48688   0.624063   1.50891  -0.135556   -0.16522    -0.139984 
H -0.833617  2.28049    2.0108    0.012846   -0.0103241  -0.286054 
H -1.48414   3.27736    4.1213   -0.252373    0.0994038   0.0305787
H  1.84834   1.48369    6.05543   0.247532   -0.135505    0.347065 
H  2.54158   0.477249   3.86397  -0.0296106   0.208339    0.252705 
H  0.783099  1.53588   -1.76257   0.290768   -0.170163   -0.0109366
H  1.61675   0.667964  -3.90801   0.189781    0.419449   -0.368298 
36
Energy=-232.926089113 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7845    1.07914    1.0464    -0.467021   -0.115358  -0.196741  
N  6.07934   0.249619   0.0834855  1.24324     0.489672  -0.285337  
C  6.8517   -0.265924  -1.03353   -0.26339    -0.680186   0.715016  
C  4.74612   0.0249922  0.167734  -0.76491    -0.233861   0.294138  
C  3.894     1.0067     0.693154   0.119975    0.211828  -0.107054  
C  2.53517   0.855545   0.732549  -0.064781   -0.588096  -0.422899  
C  1.94442  -0.331309   0.254988   0.400813    1.57972   -0.258049  
C  0.513292 -0.418653   0.127248  -1.02621    -1.19785    0.339473  
C -0.461086  0.495463  -0.0324085  0.269123    2.69801    0.246913  
C -1.92313   0.466222  -0.0962103  0.291601   -2.21307    0.00355396
C -2.93821   1.41159    0.0993765  1.0175      0.173443   0.0972814 
C -4.26458   1.06719    0.0229828 -0.31935    -0.839292  -0.299742  
C -4.63788  -0.24237   -0.30967    1.44994     0.509812   0.143548  
N -5.99814  -0.588042  -0.448141  -1.58925    -0.616611  -0.551387  
O -6.5004   -0.61616   -1.56317    0.661994    0.19413    0.405538  
O -6.61291  -0.886541   0.553936   0.148177    0.142209   0.27886   
C -3.64377  -1.20964   -0.494507  -0.279836    0.589929  -0.0323335 
C -2.32027  -0.839017  -0.384024  -0.723479   -0.682558  -0.322163  
C  2.8068   -1.33695   -0.196348  -0.778146   -0.653706   0.316078  
C  4.17029  -1.20895   -0.209159  -0.0913105   1.07722    0.238202  
H  6.27751   2.02698    1.17813   -0.00516891  0.301429   0.0555344 
H  7.78031   1.2782     0.695713   0.382549    0.0119386 -0.199897  
H  6.85549   0.605601   2.02801   -0.0808355  -0.197122  -0.00880527
H  7.55327   0.4493    -1.46104   -0.0143617   0.106982   0.328558  
H  7.36713  -1.16803   -0.685296   0.426109    0.0372518 -0.259179  
H  6.17911  -0.571244  -1.81836   -0.30967    -0.0351053 -0.298267  
H  4.30229   1.9623     0.970493   0.0651105   0.054325   0.212708  
H  1.91858   1.64847    1.10926   -0.151263    0.124379   0.0552021 
H  0.23954  -1.46831    0.247409  -0.349287    0.0147008 -0.168474  
H -0.214619  1.55291   -0.126087   0.875834    0.0337853  0.104997  
H -2.70152   2.43532    0.321303   0.203917    0.225999   0.103747  
H -5.03432   1.79042    0.206367  -0.115046    0.245299  -0.0133822 
H -3.93698  -2.20811   -0.727013  -0.0458786  -0.456183  -0.138214  
H -1.52051  -1.54933   -0.576279  -0.561837   -0.0653194  0.0653765 
H  2.35399  -2.29174   -0.466951   0.163306    0.184818  -0.114985  
H  4.79888  -2.0206    -0.478415   0.281847   -0.43256   -0.327816  
36
Energy=-232.593330178 Properties=species:S:1:pos:R:3:forces:R:3
C  2.44113    -1.39622   -5.49988   0.396957   -0.293754   0.253255  
N  3.19275    -1.37328   -4.25606   0.806681   -0.256278  -1.2206    
C  4.57159    -1.8264    -4.30524  -0.243633    0.494185   0.453066  
C  2.62952    -1.00331   -3.08094  -0.42447     0.527491   0.651212  
C  1.27225    -1.2552    -2.8354    0.299068   -0.235412  -0.0274317 
C  0.676009   -0.965965  -1.63887   0.241052    0.71188    1.63339   
C  1.42511    -0.370672  -0.604394  1.63686     0.205106  -0.204054  
C  1.2364     -0.0233523  0.816802 -2.86263    -0.070323   0.498569  
C  0.390908    0.950635   1.20022  -0.570399   -0.842635  -1.32046   
C -0.268592    1.18067    2.47308   0.722967    0.0601627  1.67968   
C -1.38412     0.533358   3.01986   0.317769    0.0126537 -0.714453  
C -1.81384     0.798111   4.29616   0.242405    0.680935   0.638956  
C -1.10578     1.69312    5.11014   0.352122   -0.044139  -1.38785   
N -1.49586     1.94081    6.44255  -1.0419      0.147697   1.28387   
O -2.62014     2.37416    6.65362   0.358841   -0.208877  -0.474471  
O -0.715877    1.68322    7.335     0.397587    0.0577786 -0.214119  
C  0.00272449  2.36495    4.58297  -0.490417   -0.524759   0.0779035 
C  0.39369     2.09807    3.28793   0.290747    0.219464   0.127648  
C  2.75891    -0.0520213 -0.883956  0.359283    0.315124  -0.327947  
C  3.35651    -0.306902  -2.08959  -0.786931   -0.544698  -0.440132  
H  2.38898    -0.406643  -5.93671   0.0299569   0.421369  -0.113371  
H  1.43814    -1.73243   -5.31222  -0.416211   -0.176151  -0.123218  
H  2.8913     -2.0593    -6.24184   0.10502    -0.03733    0.269604  
H  5.11566    -1.45111   -5.17108  -0.0601887   0.264114   0.0675292 
H  5.05975    -1.52933   -3.37026   0.0873368  -0.0479411 -0.425962  
H  4.59816    -2.90307   -4.34553  -0.0041301  -0.662932  -0.100966  
H  0.699292   -1.80021   -3.56442  -0.160355    0.0697422 -0.056112  
H -0.356765   -1.21011   -1.48203  -0.259576   -0.0595442  0.0920725 
H  1.63353    -0.706089   1.57001  -0.0330918   0.129195  -0.284623  
H  0.00305977  1.66208    0.471432  0.117214   -0.289258  -0.345925  
H -1.93788    -0.186937   2.44731  -0.00356738 -0.145072  -0.258123  
H -2.68781     0.321962   4.69447  -0.175962   -0.187552   0.0795267 
H  0.523345    3.05952    5.20225   0.307718    0.283927   0.20831   
H  1.28233     2.55799    2.86378  -0.183631    0.137695   0.258958  
H  3.30542     0.502037  -0.119608  0.044694   -0.25473   -0.239727  
H  4.3436      0.0228812 -2.29762   0.602815    0.142869   0.00599328
36
Energy=-232.381110461 Properties=species:S:1:pos:R:3:forces:R:3
C  2.80089  -2.15534   -5.26107   0.0426679   0.74324    0.171261 
N  1.89684  -1.17605   -4.68122   0.215537    0.240598  -0.983543 
C  1.29179  -0.190557  -5.56047   0.189404   -0.682153  -0.279926 
C  1.67415  -1.10623   -3.34685  -0.231874   -0.252571   0.908837 
C  2.68869  -1.44559   -2.44049   0.0690565  -0.0880616 -0.267385 
C  2.53588  -1.32276   -1.08683  -0.881826    0.228916   0.594276 
C  1.31502  -0.862214  -0.554789  0.74082     2.99737   -0.496725 
C  1.26734  -0.173342   0.790868 -0.352153   -2.17099    0.962039 
C  1.01513   0.998532   1.40211  -0.978009    1.42146   -2.1938   
C  0.681125  1.40169    2.76715   0.794922   -1.85376    0.843248 
C -0.246733  2.29872    3.31194   0.285119    0.0352628 -0.924545 
C -0.402924  2.43444    4.66874   0.274039   -0.56338    0.498013 
C  0.332971  1.63019    5.54997   0.121849    0.130851  -1.10069  
N  0.143116  1.72629    6.94406  -0.564296   -0.0401828  1.05466  
O -0.99031   1.85312    7.38634   0.232169    0.143873  -0.569369 
O  1.11925   1.64571    7.65952   0.400905   -0.0997438 -0.04246  
C  1.27783   0.737341   5.03217  -0.312991    0.464666  -0.0584899
C  1.43135   0.643398   3.66512   0.171335   -0.466027   0.806487 
C  0.282093 -0.599199  -1.46177  -0.578117   -0.016459   0.494872 
C  0.413771 -0.750613  -2.81653   1.01764    -0.420289   0.0439865
H  2.59268  -2.29411   -6.31472  -0.202457    0.0771709 -0.148956 
H  2.67878  -3.10219   -4.76831  -0.101552   -0.426681   0.314331 
H  3.84681  -1.85435   -5.16997   0.176314    0.0790649 -0.0149754
H  1.14342   0.786934  -5.10329   0.321606   -0.121446   0.153708 
H  1.90153  -0.116022  -6.46788  -0.0394147   0.248646   0.258967 
H  0.32482  -0.559729  -5.86085  -0.699023   -0.035011  -0.339209 
H  3.66355  -1.70182   -2.81567   0.072139   -0.221226  -0.101419 
H  3.35208  -1.55882   -0.431904  0.218605    0.0696236  0.17391  
H  1.3485   -1.07858    1.39512  -0.0474038   0.278325   1.15443  
H  0.957517  1.92046    0.823801 -0.127237   -0.225641  -0.842687 
H -0.858907  2.91088    2.67649  -0.0657852   0.11633   -0.291009 
H -1.09225   3.1469     5.07669  -0.230552    0.116582   0.0527951
H  1.84802   0.144086   5.71034   0.258335   -0.286881   0.263658 
H  2.11437  -0.0784927  3.22527   0.00783593  0.17344    0.403674 
H -0.69163  -0.343908  -1.04156   0.244805    0.178827  -0.168149 
H -0.413159 -0.623742  -3.46959  -0.442414    0.226248  -0.329812 
36
Energy=-232.714749349 Properties=species:S:1:pos:R:3:forces:R:3
C -4.39283   -0.175076  -0.0755757 -0.00867941 -0.40196    -0.00402094
N -3.56867   -1.00707    0.799955  -0.864664    1.38046    -0.162376  
C -4.0489    -2.27756    1.20338   -0.25641     0.015143    0.993256  
C -2.24407   -0.717442   0.88032    2.81555     0.965992    0.0489507 
C -1.2369    -1.52022    0.252636  -0.297807   -0.0818996   1.48747   
C  0.0964137 -1.14274    0.176702  -1.17155    -0.286762    0.052288  
C  0.546194   0.0892428  0.643095  -1.55497    -0.69153     0.674483  
C  1.91222    0.426867   0.508475   0.810218    0.624517    0.0377412 
C  2.73421    0.135627  -0.512682   0.825266   -0.26384    -0.608678  
C  4.11411    0.562879  -0.675306   0.00101448 -0.0734518  -0.552682  
C  4.76904    1.38572    0.27043   -0.634262   -1.12234    -0.439264  
C  6.04097    1.76873    0.0501331  1.39077    -0.183016   -2.01878   
C  6.69259    1.43246   -1.1702    -0.777927    0.107871   -0.0941726 
N  7.99854    1.94484   -1.44029   -0.134971   -0.370549    0.874471  
O  8.50812    2.64888   -0.579337   0.0267566  -0.0216794  -0.476502  
O  8.53771    1.57965   -2.46267    0.240064    0.237997   -0.216172  
C  6.04594    0.672315  -2.15888   -0.16957     0.121838    1.16766   
C  4.78221    0.196705  -1.89352    0.012883    1.1926      1.74902   
C -0.405981   0.821092   1.40797    0.790099   -0.346196   -1.04778   
C -1.72326    0.462071   1.53576   -0.287367   -1.17293    -1.84985   
H -3.73987    0.477206  -0.642026  -0.0191952   0.650476    0.366221  
H -5.33969    0.330244   0.266232   1.2389     -0.357695    0.428805  
H -4.69188   -0.887736  -0.805093  -0.912155   -0.62816    -1.08282   
H -4.40512   -2.14708    2.21356   -0.838146   -0.0483364   0.734726  
H -4.83619   -2.73663    0.62795   -0.0849273   0.108625   -0.566369  
H -3.24153   -2.94749    1.35788    0.876672   -0.840063   -0.41005   
H -1.46538   -2.56628    0.0801321 -0.145052    0.220322   -0.601114  
H  0.770521  -1.86722   -0.221877   0.417511   -0.105926   -0.338669  
H  2.31369    1.00711    1.32126    0.0617966   0.351344    0.139621  
H  2.46712   -0.455854  -1.38271   -0.686565   -0.00174528  0.290754  
H  4.29307    1.59724    1.20008   -0.237363    0.246001    0.301516  
H  6.63789    2.37449    0.667278   0.292122    0.582859    1.00291   
H  6.52555    0.416504  -3.07189    0.403177    0.0147022  -0.416783  
H  4.30116   -0.386484  -2.62502   -0.593403   -0.566103   -0.512357  
H -0.0930041  1.77321    1.76283    0.195764    0.50446     0.536434  
H -2.36577    1.17663    1.97483   -0.723586    0.238973    0.512124  
36
Energy=-231.000742753 Properties=species:S:1:pos:R:3:forces:R:3
C  5.39424    3.71066  -1.1374   -0.172438    0.998612   0.99289  
N  3.948      3.98205  -1.17785  -0.146657   -0.131672   0.899996 
C  3.38635    4.96179  -2.04382   1.29923    -0.740439  -2.15457  
C  3.1299     2.99587  -0.727218 -1.83341    -2.93137    1.49498  
C  2.46899    2.0769   -1.60558  -0.724776    1.47387    0.717269 
C  1.77591    0.961911 -1.15565   0.30467     1.13233   -0.0922832
C  1.73316    0.60831   0.189986  1.59797     0.529983  -0.624138 
C  1.33901   -0.807415  0.376755 -2.4614      0.422541   1.42342  
C  0.0104757 -0.975283  0.477068 -1.63147     0.112727  -0.214223 
C -0.935804  -2.0975    0.680947  2.20657    -2.32864   -0.251633 
C -1.71154   -2.24172   1.85477   0.617305    1.03233   -1.52654  
C -2.32064   -3.41541   2.10871  -0.106896   -2.48153   -1.36748  
C -2.10813   -4.53562   1.25616   0.374965    0.812825  -0.36139  
N -2.70261   -5.79787   1.56761   0.746413   -0.213628   0.699323 
O -1.97137   -6.7729    1.46182  -0.558924    0.234238  -0.262575 
O -3.82839   -5.80625   2.01693  -0.0431513  -0.0545484 -0.130144 
C -1.28944   -4.44342   0.118309 -0.827351    0.621495   0.731008 
C -0.746217  -3.21902  -0.196969 -0.745358    0.674954   1.91695  
C  2.24461    1.59326   1.08193  -0.209102   -1.94807   -0.723835 
C  2.90418    2.72474   0.675504  0.600246   -0.399116  -2.29108  
H  5.90541    4.52125  -1.64174   0.12884    -0.26007   -0.662508 
H  5.91247    2.71724  -1.25257  -1.35896     0.73607   -0.686801 
H  5.50056    3.97593  -0.113761  1.30605    -0.149864   1.47912  
H  3.69174    4.57895  -3.00535  -0.473867    0.151346  -1.65522  
H  2.32924    5.1677   -2.08639  -0.128832   -0.389548   0.780087 
H  3.95305    5.85663  -1.99242   0.272762    1.25821    0.677823 
H  2.26904    2.40794  -2.61881   0.594873   -0.299863  -0.126522 
H  1.23907    0.409725 -1.89392  -0.0621221  -0.580909  -0.243018 
H  1.96591   -1.65572   0.590889  0.478713    0.312159  -0.103148 
H -0.732959  -0.202312  0.309859  0.790757    1.22399    0.0218304
H -1.90275   -1.38921   2.46486   0.19054     0.366254   0.409432 
H -2.92071   -3.65333   2.93783  -0.651485    0.27224    0.984692 
H -1.12642   -5.27451  -0.523386 -0.00491811 -0.571166  -0.184713 
H -0.145751  -3.14246  -1.05731   0.573708    0.322867  -0.689285 
H  2.23832    1.34156   2.11489  -0.173073    0.0151473  0.730538 
H  3.39131    3.28236   1.42914   0.230568    0.776231   0.391743 
36
Energy=-231.806444396 Properties=species:S:1:pos:R:3:forces:R:3
C  3.16807   5.44728  -0.647783   0.398309  -0.976613    0.158898  
N  1.8357    4.95181  -0.291373  -0.119519   1.67986     0.0480682 
C  0.732107  5.76155  -0.658975  -0.109182   0.88789     0.625713  
C  1.62847   3.6329   -0.0415048  0.353933  -3.12579     0.530667  
C  1.0067    2.75442  -0.98731   -0.841813   0.794829    1.29996   
C  0.948056  1.37798  -0.82012   -0.187667   1.18432     0.296007  
C  1.5596    0.734321  0.251941   0.935635   1.28352    -0.782611  
C  1.75729  -0.710458  0.0149403 -1.40796   -0.536746    2.08589   
C  0.683476 -1.4619    0.307371  -0.713923  -0.668072    0.325491  
C  0.527279 -2.90881   0.378999   0.0969942 -0.7895     -1.2765    
C  1.62112  -3.7215    0.757762  -1.04175    1.1324      0.00601425
C  1.49622  -5.06176   0.724095  -1.9946    -1.81849    -0.805784  
C  0.308174 -5.66121   0.218053  -0.0944594  1.00554     0.0757489 
N  0.205569 -7.0836    0.118775   0.603048  -0.103266   -0.78862   
O -0.157213 -7.51706  -0.966164  -0.197995   0.0315195   0.639251  
O  0.58533  -7.75388   1.05463   -0.127836  -0.00777594  0.00402832
C -0.771355 -4.881    -0.228421   1.05873    0.00816626  0.718444  
C -0.683957 -3.51347  -0.10243    2.09909    0.0332766   0.700457  
C  2.03708   1.60205   1.27484    0.173505  -1.52952    -1.32459   
C  2.07891   2.96801   1.16146   -0.220299   0.470099   -2.31494   
H  3.78478   5.24043   0.218004   0.434717   0.716029    0.38114   
H  3.41387   6.42724  -1.14577   -1.24043   -0.816177    1.04145   
H  3.47209   4.69129  -1.33011    0.965975  -0.559194   -1.29486   
H  0.767544  6.5975    0.0224136  0.0725931  1.0633      0.148841  
H  0.698529  6.15036  -1.66366    0.111425  -0.119673   -0.633565  
H -0.19048   5.31589  -0.38556   -0.883968  -0.882305   -0.185485  
H  0.325864  3.19463  -1.70764    0.552648   0.0316541  -0.386137  
H  0.370725  0.839169 -1.53742    0.0499652 -0.461829   -0.412993  
H  2.67989  -1.22186  -0.198963   0.271316   0.481224   -0.107923  
H -0.299454 -1.07784   0.561319   0.26234    0.925593   -0.127995  
H  2.49026  -3.26895   1.1765     0.435106   0.256642   -0.0208165 
H  2.22578  -5.77427   0.977495   1.04579   -0.37567     0.511078  
H -1.66167  -5.32065  -0.60669   -0.363772  -0.402247   -0.206552  
H -1.497    -2.92676  -0.420764  -0.61866    0.727368   -0.201199  
H  2.52299   1.13663   2.09805    0.129542  -0.221752    0.699522  
H  2.61788   3.48634   1.90782    0.113174   0.681382    0.57389   
36
Energy=-231.575007497 Properties=species:S:1:pos:R:3:forces:R:3
C  6.49836    0.982635  -1.00489    0.907791  -0.41696    0.909286 
N  6.10292    0.0345376  0.0368917 -1.12992   -1.22855   -1.78513  
C  6.90906   -0.355717   1.14236    1.18244    2.17587    0.05186  
C  4.77387   -0.234235   0.116145  -3.62261   -0.719056  -0.348896 
C  3.93718    0.297246   1.15071    0.827371  -1.313     -0.13673  
C  2.55457    0.177419   1.14527    1.39163   -0.0824474 -0.211646 
C  1.86501   -0.408358   0.0874596  2.63076   -0.363176   1.11694  
C  0.460384  -0.487775   0.342259  -1.97227    0.300542  -1.78117  
C -0.416461   0.459298  -0.0284788  0.404429  -1.00838   -1.26173  
C -1.85258    0.235167  -0.250978  -1.23767    0.964437   2.04884  
C -2.54271   -0.36391   -1.33044    1.87655    0.199427   1.28694  
C -3.88812   -0.414846  -1.31267   -1.86437    1.19731    1.72076  
C -4.61827    0.215482  -0.265557   0.898948  -0.0877099  0.0378927
N -6.04759    0.205581  -0.297375   0.177853   0.998905  -0.116894 
O -6.6131     0.963771   0.478476  -0.0338332 -0.621284  -0.233701 
O -6.5878    -0.45077   -1.1615    -0.265129  -0.198828   0.165742 
C -3.96356    0.876681   0.786883   0.0706539 -0.826328  -0.753517 
C -2.5883     0.844295   0.822407  -0.512669  -0.848609  -2.08175  
C  2.6873    -1.07912   -0.861847  -1.46308    1.09807    0.609877 
C  4.05701   -1.01371   -0.869062   0.398844   2.09585    1.20727  
H  5.80536    1.81415   -1.03698   -0.584887  -0.189472  -0.479159 
H  6.84377    0.651176  -2.02448   -0.827255  -0.266119   0.970732 
H  7.34961    1.41325   -0.536442   1.36105    0.714873   0.0318303
H  7.24831    0.607517   1.49086    0.535402   0.699245   1.34411  
H  6.50616   -0.893272   1.98521   -0.674647  -0.227958  -0.475321 
H  7.82059   -0.7839     0.810254   0.810998  -1.2109    -0.452244 
H  4.40775    0.55322    2.0937     0.0568511  0.609307  -0.270276 
H  2.04714    0.521703   2.01827   -0.43093    0.302479   0.221054 
H  0.0631535 -1.42482    0.692443  -0.0761757 -0.347199  -0.0533522
H -0.154617   1.45227   -0.380013   0.52386   -0.165943   0.0400681
H -1.9915    -0.871805  -2.08791    0.338495  -0.0434387 -0.432818 
H -4.51786   -0.828249  -2.04524   -0.235981  -0.659354  -0.974551 
H -4.50115    1.34884    1.57245   -0.491743   0.198582   0.298751 
H -2.09496    1.32453    1.61776    0.638414   0.312884   0.610883 
H  2.18663   -1.52175   -1.68878   -0.277656  -0.611248  -0.415477 
H  4.54263   -1.40171   -1.72337    0.668485  -0.431818  -0.408475 
36
Energy=-231.646652157 Properties=species:S:1:pos:R:3:forces:R:3
C  1.78685    4.18172   -3.90565   1.28552  -0.897779   0.267281 
N  2.1375     4.23536   -2.47744   0.273543  1.4456    -2.23191  
C  2.03133    5.51568   -1.87446  -0.699788 -0.507072   1.7846   
C  2.10213    3.09152   -1.74581  -0.266157 -3.07172    1.55739  
C  0.991688   2.74079   -0.911089  1.49663   0.691473   0.532245 
C  0.863311   1.50154   -0.29974   0.450112  0.883405  -0.192975 
C  1.77449    0.471138  -0.513387  0.216772  1.12248   -1.07297  
C  1.39394   -0.872725  -0.129586  0.457138 -0.585041   1.81976  
C  0.893015  -1.10527    1.09444  -0.374347  0.42942    0.823391 
C  0.554486  -2.30955    1.86081  -0.81699  -1.8086    -1.43567  
C  1.57864   -3.19689    2.26598  -0.842359  1.55873   -0.211154 
C  1.25222   -4.39281    2.79158  -2.5116   -1.4754     0.299553 
C -0.109008  -4.80579    2.84987   0.517821  1.12381   -0.375887 
N -0.402906  -6.1165     3.33872  -1.08413  -0.226919   0.141151 
O -1.11388   -6.20642    4.3302    0.573983  0.0372261 -0.563043 
O -0.017416  -7.04461    2.66098   0.263583 -0.105808   0.295476 
C -1.14539   -3.97424    2.39389   1.20661  -0.14159    0.835447 
C -0.821719  -2.71313    1.94839   2.28914  -0.210462   0.0791186
C  2.95802    0.85559   -1.20528  -1.53313  -0.923719   0.173968 
C  3.13675    2.08183   -1.79252  -2.13117   0.957552  -0.217739 
H  2.4221     4.90942   -4.39516  -0.456775  0.617391  -0.260157 
H  0.771965   4.08304   -4.38418   0.487302  0.637097   1.31508  
H  2.29133    3.26783   -4.10519   0.180078 -1.31392   -1.12761  
H  2.29143    5.36315   -0.838387  0.635485  0.161931   0.626895 
H  2.59455    6.35885   -2.23989   0.312121 -0.23367   -0.701503 
H  0.99939    5.74581   -1.79284  -1.42528   1.09058   -0.290779 
H  0.381127   3.54906   -0.523652 -0.380162 -0.138476  -0.554762 
H  0.0481711  1.39218    0.379776 -0.5104   -0.34273    0.077868 
H  1.65536   -1.72603   -0.731247  0.147331  0.0201631 -0.275611 
H  0.607849  -0.340731   1.81019   0.29477   0.985373  -0.549616 
H  2.5915    -2.86579    2.26104   0.449673  0.13155   -0.259967 
H  1.91026   -5.13908    3.12952   1.11419  -0.411796   0.304554 
H -2.16377   -4.27472    2.43466  -0.473271 -0.323951   0.0607164
H -1.59687   -2.08167    1.62128  -0.514695  0.723778  -0.386537 
H  3.6638     0.0835563 -1.39565   0.644959 -0.375283   0.0447586
H  3.97596    2.18273   -2.42636   0.723494  0.476384  -0.331362 
36
Energy=-231.922262882 Properties=species:S:1:pos:R:3:forces:R:3
C  4.32117   0.0135905  -4.55313  -0.0410513  -0.794028  -0.329083 
N  3.03583  -0.682666   -4.51623  -0.408014    1.22323   -0.0679356
C  2.72305  -1.80324    -5.33047   1.82928     0.282561  -1.10823  
C  2.26017  -0.488508   -3.41825  -1.8061      1.04254    2.92106  
C  2.09808  -1.48292    -2.39956  -0.826168    0.345885  -1.27714  
C  1.45635  -1.23684    -1.1939    0.541508    0.0116831 -1.18581  
C  0.983189  0.0262163  -0.849788  0.349511   -1.02323   -2.46587  
C  0.29364   0.0499981   0.397509 -0.0627241   1.62755    1.57066  
C  0.887895  0.168853    1.59583  -0.396761    0.452699  -0.0813352
C  0.203431  0.532529    2.82959   0.463929   -0.9017     1.25408  
C -0.924641  1.37891     2.93693   1.07643    -1.42126   -0.950095 
C -1.46047   1.62157     4.14814   0.919541   -0.580528   2.71715  
C -0.840704  1.11217     5.32428   0.376549   -0.131479  -1.39699  
N -1.38956   1.47395     6.59334  -0.00903664 -0.683963   0.977688 
O -2.19402   0.709154    7.10766   0.387586    0.665095  -0.449664 
O -0.929241  2.46739     7.11346  -0.291133    0.0409235 -0.0203594
C  0.319529  0.323078    5.25603  -1.1682      0.490746  -0.385051 
C  0.811242 -0.00781646  4.01411  -1.47967     1.60317   -0.877155 
C  0.993161  0.976114   -1.91038   0.215731   -0.669074   1.65386  
C  1.586     0.757699   -3.12747   1.62097    -1.70908    0.517847 
H  4.58707   0.317347   -3.54828  -0.261424    0.685185   0.048139 
H  4.57628   0.784593   -5.33364  -1.01783    -0.434893   0.725275 
H  4.97938  -0.802684   -4.72624   1.31358    -0.675532  -0.478811 
H  3.53935  -1.80184    -6.03617   0.629145   -0.617588  -0.50387  
H  2.66711  -2.78353    -4.88596  -0.103055   -0.183851   0.543897 
H  1.89907  -1.62219    -5.97297  -1.43172     0.159384  -0.187125 
H  2.23107  -2.52035    -2.68636   0.602123    0.124184   0.248102 
H  1.30587  -2.08021    -0.558109  0.0300084  -0.214699   0.531884 
H -0.77897   0.132397    0.362998 -0.324768    0.104541  -0.0455427
H  1.95499   0.086827    1.77673  -0.0492402  -0.117421  -0.602771 
H -1.40964   1.72085     2.05184  -0.0562987   0.304915  -0.426683 
H -2.29163   2.22664     4.36537  -0.973918    0.66105   -0.358362 
H  0.787616 -0.0615083   6.12898   0.131719   -0.105528   0.571373 
H  1.67061  -0.612003    3.95879   0.707485   -0.552377  -0.256769 
H  0.651595  1.95381    -1.66987  -0.505729    0.589803  -0.018894 
H  1.68434   1.59745    -3.76099   0.0177424   0.401082  -0.807463 
36
Energy=-231.342279021 Properties=species:S:1:pos:R:3:forces:R:3
C -4.33406    0.0687674    0.0381126  -0.232735   0.12298   -1.4383   
N -3.58702    1.33695      0.0253185  -1.15139   -1.26607    0.608653 
C -4.20183    2.46862      0.616161    0.404718   0.980623  -0.213656 
C -2.23458    1.24013     -0.0549749   3.53312   -0.532748  -0.096917 
C -1.38249    1.33372      1.09308    -0.40496    1.02361   -0.99599  
C -0.0221312  1.06209      1.05282    -1.66046    0.485782  -0.223536 
C  0.608587   0.602152    -0.0996768  -1.60585    1.75417    0.711406 
C  2.02152    0.487434     0.215889    1.66112   -2.21453   -2.04899  
C  2.61635   -0.706947     0.0646283  -0.0480439 -0.969028  -0.173846 
C  4.00716   -1.17016     -0.00101999  1.44039    1.56287   -0.383441 
C  4.83427   -1.08031      1.14277    -1.22271   -0.493746  -0.900293 
C  6.15512   -1.31514      1.02776     1.64968   -0.522209  -2.09968  
C  6.73465   -1.55529     -0.250271   -0.801665   0.507484   0.18658  
N  8.15314   -1.68399     -0.361755   -0.161194  -0.67913    0.378197 
O  8.77054   -2.00085      0.645725   -0.0919058  0.361796  -0.454864 
O  8.62981   -1.55145     -1.46835     0.305117   0.113813   0.0129999
C  5.94975   -1.58493     -1.41497    -0.0840863 -0.232509   1.2751   
C  4.58693   -1.4436      -1.28694    -0.0676561  0.4237     2.16316  
C -0.187694   0.659581    -1.27862     1.47454   -0.897363   1.29342  
C -1.52611    0.958032    -1.28403    -0.854443  -0.500067   2.33649  
H -5.35857    0.275691     0.321405    0.0446955 -0.169341   0.692392 
H -3.96963   -0.937681     0.388797    0.18239    1.52877    0.44994  
H -4.39959    0.000424485 -1.02045    -0.516262  -1.36986   -1.45596  
H -4.23205    3.22456     -0.153267   -0.5168     0.563406  -0.706263 
H -5.19383    2.36844      1.02553    -0.0648279 -0.504303   0.111322 
H -3.53891    2.91496      1.31319     0.449018   0.400437   1.42261  
H -1.74976    1.89512      1.94523    -0.193079  -0.63474    0.237922 
H  0.526775   1.26538      1.94475     0.360049  -0.166798   0.39762  
H  2.6558     1.34577      0.355241   -0.207133   0.306028   0.0919884
H  2.09913   -1.65261     -0.0632144  -1.15936    0.371072  -0.300937 
H  4.38992   -0.944137     2.1017     -0.24179    0.322606   0.360672 
H  6.87519   -1.28162      1.7923      0.403595   0.0536179  1.13755  
H  6.37446   -1.76427     -2.37232     0.400617  -0.0539872 -0.404687 
H  3.99427   -1.48143     -2.15522    -0.747931   0.0143003 -0.627618 
H  0.265063   0.299017    -2.17047     0.32347    0.090295  -0.716224 
H -2.04199    0.792408    -2.19103    -0.598246   0.219062  -0.626805 
36
Energy=-231.801834691 Properties=species:S:1:pos:R:3:forces:R:3
C -2.96346    3.4718    -1.65131   -0.843554  -1.17409    0.141394 
N -2.36436    2.43459   -2.50722   -0.0731598  1.47201    0.230617 
C -2.2199     2.71804   -3.88828   -0.688736   0.030907  -0.582966 
C -1.51671    1.54789   -1.92397    2.1535    -2.04794    2.05461  
C -0.0919234  1.68915   -1.97766   -0.791885  -1.05015   -0.843192 
C  0.777706   0.895758  -1.24265   -0.741551   0.396093  -0.686525 
C  0.324646  -0.0558434 -0.333362  -1.22555    0.607097  -1.06229  
C  1.22533   -0.736755   0.529814   1.33516   -0.887463   0.542207 
C  2.56152   -0.60377    0.542969   0.97099    0.731023  -0.537509 
C  3.68554   -1.18729    1.29687   -1.18982   -1.10224    2.28047  
C  4.28548   -2.3984     0.880081  -0.58768    1.77443   -0.23396  
C  5.13342   -3.03894    1.70697    0.785277   0.406767   2.77857  
C  5.35112   -2.55696    3.02877   -0.671237   0.506229  -0.947154 
N  6.19496   -3.31379    3.89968    0.183454   0.489741   0.964704 
O  7.1836    -2.75694    4.35697   -0.549435  -0.421168  -0.382986 
O  5.80015   -4.41695    4.21031    0.313564  -0.18883   -0.205396 
C  4.71832   -1.39301    3.49595    0.852815  -0.618791  -1.06018  
C  3.92927   -0.683153   2.62009    0.0593395 -1.55078   -1.65935  
C -1.07409   -0.31592   -0.389577   1.32339    0.553077   0.594703 
C -1.96046    0.422947  -1.13045    1.06235    2.02765   -0.37902  
H -3.73084    3.96531   -2.23465    0.303908   0.593569  -0.217996 
H -2.45151    4.15697   -0.918385   0.401968  -0.610086  -1.38794  
H -3.52744    2.78874   -1.06404   -0.944476  -0.152354   1.57374  
H -3.19266    2.52255   -4.3124    -0.874109   0.342985  -0.487631 
H -1.92414    3.71399   -4.17515    0.37831    0.460748   0.112918 
H -1.63319    1.9837    -4.37925    1.12173   -0.541025  -0.236918 
H  0.326128   2.23629   -2.81556   -0.0414097  0.52735    0.427806 
H  1.81775    1.02428   -1.44251    0.465972   0.127803   0.186872 
H  0.792858  -1.48525    1.17107   -0.123085  -0.163932   0.269328 
H  3.12758    0.0940459 -0.0659374 -0.822058   0.544179  -0.699651 
H  4.15377   -2.73041   -0.123892  -0.312768  -0.232508  -0.391276 
H  5.64231   -3.93946    1.52191    0.357891  -0.912554  -0.734174 
H  4.87611   -1.02634    4.48069    0.169373   0.0316225  0.555002 
H  3.46672    0.197763   2.96162   -0.565235   0.777073   0.0820145
H -1.44889   -1.0275     0.305822  -0.314475  -0.652527   0.220682 
H -2.9865     0.247718  -0.949527  -0.878769  -0.0939197 -0.279533 
36
Energy=-231.725068989 Properties=species:S:1:pos:R:3:forces:R:3
C  5.15899    4.05955  -0.245965  -0.407337   0.279329   1.33242  
N  3.71725    4.29718  -0.0665637  0.431059   0.169806   0.814039 
C  3.10237    5.476    -0.574113   0.885813  -0.135649  -2.40893  
C  2.92197    3.22245   0.17296   -1.60886   -3.18102    0.765974 
C  2.16295    2.57663  -0.85644   -0.662678   1.02921    1.11592  
C  1.48919    1.37863  -0.664501   0.24398    1.01226    0.0764427
C  1.56195    0.670108  0.531451   0.584063   1.25093    0.375849 
C  1.08622   -0.682322  0.598429  -1.24818   -0.255081   0.184129 
C  0.0761823 -1.13931  -0.159355   0.29846   -1.04559   -2.343    
C -0.41206   -2.53276  -0.334161  -0.489702   0.222607   2.79157  
C -0.697696  -3.31209  -1.47936    1.08776    1.60661    0.947361 
C -1.31338   -4.50112  -1.33732   -1.12518   -1.08282    2.20192  
C -1.76372   -4.92976  -0.0565585  0.483105   0.653878  -0.161302 
N -2.47287   -6.16641   0.0524109 -0.50451    0.648361   0.675907 
O -2.6374    -6.611     1.18018    0.162116  -0.118265  -0.573621 
O -2.96283   -6.61589  -0.961117   0.0933708 -0.450809  -0.107001 
C -1.55442   -4.14758   1.09142    0.516153  -0.344284  -0.963134 
C -0.838506  -2.9794    0.963199  -0.25393   -0.960403  -2.00716  
C  2.17489    1.37514   1.60593   -0.0202298 -1.13504   -1.1145   
C  2.81965    2.57697   1.4633     0.485792   0.0704816 -2.237    
H  5.649      5.02366  -0.190594   0.169684   0.175287  -0.670454 
H  5.67036    3.33957  -0.945152  -1.33921    0.883541  -0.120205 
H  5.30985    3.67065   0.731538   1.16029   -0.945031   1.0055   
H  3.27428    5.35345  -1.63232   -0.648411   0.585432  -1.46941  
H  2.05843    5.70139  -0.428916  -0.0746473 -0.562949   0.657388 
H  3.71257    6.31785  -0.365583   0.411637   1.01239    0.920985 
H  1.87852    3.17163  -1.71741    0.577528  -0.266329  -0.255426 
H  0.874747   1.04769  -1.4714    -0.0397449 -0.429336  -0.38385  
H  1.45016   -1.32336   1.38271    0.33835   -0.0931985  0.0788844
H -0.398303  -0.591429 -0.967335   0.363432   0.734607   0.174978 
H -0.320017  -3.00774  -2.42818    0.0379769  0.302092  -0.47418  
H -1.58132   -5.17278  -2.09969    0.0351003 -0.422247  -1.12102  
H -1.8867    -4.46072   2.0509    -0.320067  -0.349435   0.396391 
H -0.665849  -2.39912   1.82347    0.221066   0.61972    0.591638 
H  2.2576     0.850328  2.52687   -0.144095  -0.146601   0.730754 
H  3.38614    2.90875   2.29108    0.300036   0.66754    0.57214  
36
Energy=-231.66791245 Properties=species:S:1:pos:R:3:forces:R:3
C  6.53681    0.808544  -1.02655     0.469214   -1.15478   -0.414715 
N  6.10196    0.0197912  0.137632   -0.0886639   0.609326   0.0417181
C  6.85406    0.0390752  1.33996     1.24721     0.283718  -0.522508 
C  4.77214   -0.241745   0.22764    -3.80999    -0.435786  -0.211639 
C  3.8867     0.525161   1.05269     0.682131   -1.36932    0.246365 
C  2.50642    0.384649   1.0201      1.09854    -0.0258859 -0.136943 
C  1.86853   -0.466518   0.122205    2.48354    -0.159163   0.741051 
C  0.456871  -0.544658   0.221621   -2.53635     0.194087  -0.957813 
C -0.418647   0.450102   0.00443088  0.280728    1.09317   -0.12282  
C -1.87933    0.566937  -0.14115    -0.901805   -2.43834   -0.346249 
C -2.71236    0.63532    0.999816    1.28589     0.545961  -1.05217  
C -4.0447     0.50099    0.858839   -1.68349    -0.44923   -2.1984   
C -4.60637    0.193984  -0.412835    0.971364   -0.0987769  0.39552  
N -6.01016   -0.0551995 -0.506104   -0.196727    0.711066  -0.221489 
O -6.76238    0.694445   0.101176    0.363101   -0.591883  -0.062173 
O -6.35393   -0.942439  -1.25708    -0.21626    -0.0926245  0.0439343
C -3.7991     0.0536262 -1.55392    -0.193789    0.597967   1.16537  
C -2.44877    0.288156  -1.43053     0.00586724  0.249629   2.22277  
C  2.73648   -1.34612   -0.585071   -1.19125     1.11663    0.311388 
C  4.10475   -1.26165   -0.55112     0.464222    2.29127    0.642423 
H  7.56199    1.11915   -0.867714   -0.0844761   0.675295   0.260204 
H  5.93125    1.55491   -1.61389     0.159139   -0.439388   1.57953  
H  6.65028   -0.0361966 -1.66141     0.230208   -0.466954  -1.90615  
H  7.85486   -0.198666   1.01402     0.93075     0.240201  -0.0327833
H  6.89551    0.955732   1.90539    -0.222993    0.578782   0.344196 
H  6.64136   -0.791308   1.96426    -0.919037   -0.5996     0.652299 
H  4.3128     1.02439    1.91606     0.0539542   0.497584  -0.428808 
H  1.95821    0.934516   1.75171    -0.467423    0.333446   0.114273 
H  0.0590377 -1.53031    0.391012   -0.24067    -0.364169  -0.114226 
H -0.156552   1.49057   -0.159499    1.30363     0.0271355 -0.0792442
H -2.29211    0.908526   1.94018     0.297661   -0.156386   0.451043 
H -4.77008    0.531196   1.61847    -0.400533    0.217367   1.12384  
H -4.21058   -0.174604  -2.50663    -0.387175   -0.178057  -0.398721 
H -1.84337    0.199826  -2.28628     0.752808   -0.0350588 -0.608457 
H  2.27608   -1.99609   -1.28933    -0.235632   -0.682402  -0.26542  
H  4.63055   -1.84927   -1.25429     0.696306   -0.524839  -0.255197 
36
Energy=-234.145952117 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78914     0.870089  0.366081    0.51322     0.228277   -0.210731 
N  6.07226    -0.352879  0.544874   -0.256635   -0.36149     0.159798 
C  6.79655    -1.52886   0.981589   -0.329956    0.0448887   0.135008 
C  4.71064    -0.376728  0.418414   -0.0786982  -0.203484    0.045059 
C  3.94779     0.791484  0.536679   -0.0439727   0.550991   -0.0255668
C  2.58524     0.796538  0.350404    0.216457   -0.226197    0.0541083
C  1.88823    -0.385234  0.0752848   0.265534   -0.101979   -0.0467542
C  0.471776   -0.432058 -0.118953   -0.415109   -0.234433    0.0312774
C -0.389721    0.603329 -0.179855    0.252389    0.297081   -0.0518996
C -1.81341     0.535116 -0.380267    0.0662454   0.538779    0.196969 
C -2.57455    -0.632002 -0.3328     -0.0768124  -0.374945   -0.291994 
C -3.93423    -0.607068 -0.520678   -0.236224    0.301779    0.0537419
C -4.59171     0.613791 -0.712217    0.109843   -0.0977761   0.0295932
N -6.01374     0.642609 -0.847852   -0.133314    0.213264    0.111722 
O -6.61636    -0.414878 -0.83783     0.0814645  -0.0609274  -0.0474183
O -6.5596      1.73153  -0.937839    0.183245   -0.155146   -0.0474928
C -3.86393     1.80423  -0.735239    0.4086     -0.280322    0.0465895
C -2.49232     1.75347  -0.569429   -0.428294   -0.00265633 -0.0237803
C  2.64501    -1.5692   -0.00434124  0.0698018   0.0742395   0.18602  
C  4.00991    -1.57265   0.169442   -0.0190783   0.120677   -0.0573237
H  7.77115     0.665602 -0.0824198  -0.15088    -0.0657822   0.123393 
H  6.95881     1.42812   1.29585    -0.0640831  -0.0720118   0.0493998
H  6.25015     1.50918  -0.332688    0.0143237   0.0208879   0.0226149
H  6.17575    -2.11535   1.6782      0.14575     0.126574   -0.315411 
H  7.094      -2.15813   0.135852    0.0183554  -0.00524593  0.0650552
H  7.68184    -1.22475   1.53319     0.133657    0.0794673  -0.0607192
H  4.42622     1.7337    0.795495   -0.0768931  -0.258169   -0.0801728
H  2.04838     1.72055   0.457607   -0.0585468   0.136459    0.0179471
H  0.0678303  -1.43318  -0.218357    0.0163684  -0.0152537  -0.043883 
H -0.00790283  1.62373  -0.108017   -0.041877   -0.306248   -0.0254697
H -2.10008    -1.58937  -0.199898    0.105439   -0.0412164   0.101362 
H -4.51973    -1.51053  -0.488572   -0.0450881  -0.0627703  -0.019395 
H -4.37692     2.73718  -0.879187   -0.0858592   0.116314   -0.0106898
H -1.92746     2.67374  -0.572987   -0.00122843  0.0017003  -0.0426164
H  2.148      -2.51358  -0.183788   -0.0434442   0.0840452  -0.0652915
H  4.55295    -2.49897   0.0664309  -0.0147005  -0.0093716   0.0369498
36
Energy=-232.821857885 Properties=species:S:1:pos:R:3:forces:R:3
C  2.16442  -1.52811  -5.55965  -0.350999    -0.290213   -0.900271  
N  1.74898  -0.354794 -4.85754  -0.269926     0.0140475   0.478193  
C  1.3758    0.832681 -5.599     0.583507    -0.304547   -0.365546  
C  1.58817  -0.401716 -3.50015  -0.110022     0.2036      0.291573  
C  1.38246  -1.61537  -2.8328    0.00856756  -0.275481    0.0987244 
C  1.28156  -1.68832  -1.46321  -0.000741376  0.376881    0.571345  
C  1.33634  -0.535934 -0.671306  0.156787     1.92336    -0.564588  
C  1.2691   -0.403459  0.760572 -0.219208    -1.16085     1.7662    
C  0.914742  0.606371  1.58068  -1.33944      1.32854    -1.50541   
C  0.6684    0.826315  3.01348   1.71931     -2.32579     0.659176  
C -0.527369  0.848355  3.73      0.0204217    0.416408   -0.788565  
C -0.54048   0.785714  5.10133   0.632205    -0.0425056   0.731502  
C  0.660226  0.643173  5.80663   0.00210083  -0.0476274  -0.917002  
N  0.650219  0.508858  7.22912  -0.361228    -0.22739     1.23754   
O  0.78623   1.51576   7.89933   0.0903799   -0.195303   -0.392481  
O  0.466655 -0.600941  7.705     0.149845     0.474527   -0.506243  
C  1.87318   0.587504  5.11889  -0.449661     0.279672    0.086265  
C  1.86515   0.678118  3.73936  -0.173031     0.0859074   0.545632  
C  1.50214   0.691244 -1.34016  -0.177287    -0.0788241  -0.677068  
C  1.61582   0.763323 -2.70948   0.040216    -0.116239   -0.041182  
H  1.45101  -1.72756  -6.37118   0.0354026   -0.175772    0.00206228
H  2.22385  -2.43243  -4.94051   0.0900333    0.576673   -0.22429   
H  3.1342   -1.35893  -6.02667   0.263888    -0.0114812  -0.0289945 
H  1.60588   0.687368 -6.66698  -0.196668    -0.0540065   0.403999  
H  0.317653  1.09081  -5.48311   0.101439    -0.138666    0.0384995 
H  1.98847   1.66268  -5.25812  -0.00746752   0.294049   -0.0377107 
H  1.28419  -2.54039  -3.397    -0.0319537    0.240919    0.297906  
H  1.11933  -2.64518  -1.00319  -0.0204317   -0.211708    0.164486  
H  1.51551  -1.35842   1.21072  -0.128979    -0.167779    0.547954  
H  0.637008  1.57203   1.15346  -0.0301652   -0.0908156  -0.792704  
H -1.46813   0.969627  3.22049  -0.0835181   -0.120142   -0.200206  
H -1.46515   0.807922  5.6532   -0.104776     0.0230558  -0.0341287 
H  2.78979   0.474366  5.6678    0.159316    -0.0407948   0.0569142 
H  2.80056   0.621685  3.20289  -0.0329887   -0.0222122   0.00832776
H  1.51892   1.6136   -0.774422  0.104947    -0.149427   -0.0406024 
H  1.77511   1.72263  -3.17631  -0.0698824    0.00993366  0.0306872 
36
Energy=-232.90044774 Properties=species:S:1:pos:R:3:forces:R:3
C  2.88131    3.91363  -4.07328   0.251154     0.453534   -0.160076 
N  1.66087    3.34536  -3.59457  -0.327027    -0.304851   -0.155683 
C  0.435024   3.65775  -4.30081   0.0660391    0.416566    0.500078 
C  1.67894    2.42095  -2.58675  -0.200559    -0.211376    0.0694178
C  2.83797    1.69569  -2.2846    0.379981     0.0106516  -0.0130264
C  2.89213    0.808486 -1.23521  -0.331156    -0.191573    0.515123 
C  1.76702    0.556007 -0.442447 -1.70262      0.342188   -0.469582 
C  1.62143   -0.327095  0.684464  1.16517     -1.15941     1.13285  
C  0.628096  -1.14843   1.08021  -3.23261     -0.153061   -1.074    
C  0.306026  -2.07286   2.19138   3.57206      0.843046    0.24883  
C -0.695574  -2.9956    2.48989  -0.34124      0.790001   -0.684642 
C -0.584664  -3.85079   3.55806   0.558623    -0.0271159   0.563997 
C  0.575302  -3.84471   4.34158  -0.13001      0.132783   -0.570644 
N  0.715921  -4.78994   5.40388   0.000249591 -0.216415    0.878727 
O  1.69599   -5.51155   5.42021  -0.111326     0.318175   -0.228919 
O -0.143633  -4.79656   6.2716    0.0575697   -0.0163753  -0.490072 
C  1.61026   -2.95447   4.0523   -0.199394    -0.0714133  -0.145109 
C  1.46671   -2.08446   2.98747   0.00837295  -0.873498    1.32724  
C  0.587704   1.25209  -0.767279 -0.0318382    0.106765   -0.635155 
C  0.536634   2.14925  -1.80922   0.178931     0.0900173   0.0433486
H  2.75084    4.99078  -4.24666  -0.109897    -0.135269   -0.0385582
H  3.24492    3.46876  -5.00844  -0.0897711   -0.0792886   0.0164913
H  3.65333    3.80798  -3.31167  -0.0234087    0.0565483  -0.0749225
H  0.0979261  4.66482  -4.00617   0.0279679   -0.0442986  -0.280285 
H  0.550788   3.61301  -5.38908   0.168027    -0.00377388  0.205253 
H -0.34374    2.96563  -3.99265   0.0377205   -0.107885   -0.220613 
H  3.73161    1.81332  -2.89388  -0.249774    -0.0578687   0.164808 
H  3.80591    0.275085 -1.05085   0.190494    -0.148847    0.0818631
H  2.5441    -0.337826  1.25355   0.230074    -0.154691    0.196709 
H -0.303131  -1.17704   0.510857  0.184072     0.583265   -0.898055 
H -1.60625   -3.01915   1.9159   -0.0821931    0.00862712 -0.246979 
H -1.36187   -4.5595    3.7899   -0.0971511    0.00697369 -0.0231647
H  2.49859   -2.95896   4.65655   0.158933    -0.045991    0.097837 
H  2.27107   -1.40357   2.75218  -0.114473    -0.180789    0.248483 
H -0.317548   1.0679   -0.203649  0.156109     0.0331503   0.0481886
H -0.380075   2.6846   -2.00057  -0.0170906   -0.00849858  0.0702476
36
Energy=-232.887410317 Properties=species:S:1:pos:R:3:forces:R:3
C  5.61639   -3.78213   0.533375   0.58091    0.245615    -0.277055  
N  4.21854   -3.75535   0.828818  -0.126424  -0.806359     0.354634  
C  3.67557   -4.85977   1.59302   -0.502227   0.0683181   -0.403495  
C  3.45146   -2.67046   0.504509  -0.273525   0.153469     0.0276631 
C  4.02556   -1.41256   0.283774   0.258897   0.0069028   -0.126475  
C  3.2775    -0.325731 -0.104163  -0.791583   0.187721    -0.119873  
C  1.88937   -0.419178 -0.254034  -0.255095  -1.77835      1.03901   
C  0.954269   0.613316 -0.608041  -0.791743   2.49675     -0.435053  
C  0.0342453  1.26543   0.131024   1.45339   -0.714619     1.3566    
C -0.799734   2.4516   -0.0462288 -0.709395  -0.21151     -2.33385   
C -0.379982   3.78037  -0.0900308  0.27054   -0.365726     0.477412  
C -1.21835    4.78147  -0.513802  -0.801746   0.129459    -0.390747  
C -2.50673    4.47104  -0.964552   0.494085  -0.496958     0.103385  
N -3.35914    5.49775  -1.47541   -0.305846   0.983359    -0.251357  
O -4.43802    5.66733  -0.938011   0.209261  -0.367996    -0.11731   
O -2.94762    6.18404  -2.39816    0.0541029 -0.432646     0.42863   
C -2.94862    3.14738  -0.962443   0.220327   0.317877     0.409856  
C -2.09674    2.15811  -0.507462  -0.0864333  0.344525     0.110274  
C  1.30182   -1.67132   0.0062451  0.348729   0.0212397    0.268173  
C  2.05151   -2.76212   0.382112   0.30843    0.00777229  -0.103575  
H  5.7719    -3.98591  -0.535088   0.0447585 -0.0635568   -0.00968588
H  6.18938   -4.52729   1.10002   -0.453927   0.210678     0.0125037 
H  6.03405   -2.79522   0.730307   0.38197   -0.190467     0.128366  
H  2.65019   -5.07032   1.24819    0.473427  -0.247726     0.116465  
H  4.28704   -5.7638    1.50051   -0.138785   0.3185      -0.114999  
H  3.60122   -4.5808    2.64046    0.0633668 -0.0406424    0.375212  
H  5.09353   -1.26511   0.429865  -0.354154   0.0600574   -0.138458  
H  3.76868    0.617335 -0.255433   0.053166   0.236208    -0.0575041 
H  1.10465    0.938511 -1.63124   -0.108924   0.390697    -0.202299  
H -0.12051    0.975908  1.17237    0.363072  -0.548756     0.046977  
H  0.59987    4.05627   0.260848   0.197622  -0.123537    -0.0359775 
H -0.893695   5.80805  -0.542138   0.0643037  0.063257     0.022209  
H -3.93766    2.9175   -1.31348   -0.134422  -0.0557521   -0.0690997 
H -2.43022    1.13114  -0.517147   0.0346063  3.90657e-05 -0.0252518 
H  0.228159  -1.78637  -0.0652306  0.0604812  0.0909045   -0.0700918 
H  1.56208   -3.71052   0.53882   -0.101213   0.111256     0.00478222
36
Energy=-233.637364688 Properties=species:S:1:pos:R:3:forces:R:3
C  0.913226  -1.1088    -5.67372  -0.126086   -0.172233  -0.733768   
N  0.0555407 -1.34845   -4.55632  -0.459227   -0.163709   0.686488   
C -1.23217   -1.97963   -4.76133   0.25279    -0.0812958 -0.401552   
C  0.50282   -1.09635   -3.28866  -0.0586857  -0.0694875  0.295134   
C  1.87109   -1.02244   -3.00053   0.35184     0.0411802 -0.19916    
C  2.33772   -0.708087  -1.74565  -0.213778   -0.162857   0.564412   
C  1.45737   -0.489435  -0.680161 -1.61133     0.723872  -0.367089   
C  1.77828   -0.0708752  0.65814   1.35233    -0.399142   0.91343    
C  1.20785    0.781591   1.53325  -1.21666    -0.536044  -0.67822    
C  1.54581    1.06759    2.9086    0.904196    0.564275  -0.180909   
C  2.21253    0.181044   3.75316  -0.082838   -0.30474    0.0844128  
C  2.62584    0.56089    5.00597  -0.0292209   0.448299   0.365119   
C  2.42824    1.87743    5.43858  -0.0522811  -0.111169  -0.251772   
N  2.91113    2.29033    6.71832   0.311907    0.201331   0.252558   
O  2.98679    1.45507    7.60045  -0.0415239  -0.0765724 -0.157153   
O  3.25434    3.45423    6.85743  -0.287738   -0.238997  -0.18665    
C  1.79101    2.79897    4.60669   0.0269495  -0.410608  -0.230134   
C  1.3601     2.38812    3.35893  -0.0828643  -0.0490632  0.276216   
C  0.0816808 -0.602636  -0.954913 -0.0791827  -0.0528676 -0.466711   
C -0.385922  -0.904677  -2.21319   0.207482    0.0454361 -0.000254125
H  0.364734  -1.30104   -6.6062    0.0894166  -0.0309258  0.265341   
H  1.81628   -1.73251   -5.68544  -0.148669   -0.024292   0.0212623  
H  1.21097   -0.0608501 -5.69322   0.160651    0.113234   0.0642802  
H -1.09567   -3.00621   -5.13834  -0.0253977   0.0819977  0.197669   
H -1.83269   -2.00153   -3.84557   0.311484   -0.0931847 -0.44734    
H -1.76965   -1.43343   -5.53157  -0.271279    0.144637  -0.0740131  
H  2.60564   -1.22851   -3.77616  -0.224761    0.154179   0.194449   
H  3.39801   -0.669468  -1.57887   0.236574    0.0872482  0.0794777  
H  2.68346   -0.581883   0.966055  0.37886     0.218533   0.420425   
H  0.281697   1.29107    1.25968   0.269822    0.0531176 -0.358124   
H  2.3701    -0.842234   3.4575    0.0316692  -0.0672552 -0.198552   
H  3.13634   -0.127076   5.65879   0.00965986 -0.0626071  0.0706704  
H  1.64664    3.80835    4.94518   0.0086057   0.145129   0.0400173  
H  0.87886    3.1019     2.70708  -0.0311588  -0.0115374 -0.00273059 
H -0.638013  -0.473618  -0.157115  0.120162    0.0602462 -0.0232202  
H -1.45      -0.948268  -2.38466   0.0182764   0.0358724  0.165992   
36
Energy=-233.615878699 Properties=species:S:1:pos:R:3:forces:R:3
C -0.488193     1.3166    5.46948   0.019775    0.248901    0.457593   
N -0.145674     0.149296  4.72006   0.283449   -0.377841   -0.172936   
C -0.209565    -1.14637   5.3647   -0.270112    0.196979    0.0250548  
C  0.120399     0.242531  3.38175   0.0114552  -0.202775   -0.163163   
C -0.32596      1.33269   2.62482  -0.148439    0.377059   -0.0320637  
C -0.0144837    1.47402   1.29279   0.226679   -0.27687    -0.440784   
C  0.732641     0.502525  0.617445  1.035      -1.53113     0.368841   
C  1.19263      0.489568 -0.746769 -0.852997    1.33288    -0.745613   
C  1.85123     -0.412289 -1.50228  -0.47145    -0.727543    0.66929    
C  2.14091     -0.368835 -2.91414   0.7808      0.393452    0.132039   
C  1.54857      0.522828 -3.80734  -0.342202   -0.00560231 -0.0845039  
C  1.93597      0.580131 -5.12313   0.614747   -0.105352   -0.379671   
C  2.98225     -0.229685 -5.58024  -0.0819857   0.0886668   0.584156   
N  3.43966     -0.124072 -6.9298   -0.0374263   0.308933   -0.892255   
O  3.36458     -1.11028  -7.63922   0.152916   -0.00798721  0.354882   
O  3.844        0.960538 -7.31961  -0.239425   -0.326351    0.385252   
C  3.61738     -1.11214  -4.70546  -0.506448    0.136322    0.0564354  
C  3.19406     -1.17186  -3.39069  -0.118637   -0.0212967  -0.213994   
C  1.14932     -0.615628  1.36373  -0.321765   -0.120999    0.751707   
C  0.84864     -0.751191  2.69953   0.0113462   0.0991785  -0.0944706  
H  0.000200093  1.28715   6.45331  -0.0871358  -0.100533   -0.104932   
H -1.56583      1.4394    5.63763  -0.0125111  -0.0778699  -0.0769721  
H -0.110734     2.20056   4.95628  -0.0264151  -0.0248427   0.0638419  
H -1.16247     -1.64456   5.12303   0.220867   -0.0415216  -0.0679363  
H  0.62635     -1.79022   5.07071  -0.243358    0.173311    0.174789   
H -0.195111    -1.00675   6.44209   0.147422    0.0172691   0.0837592  
H -0.95035      2.09742   3.08196   0.165505   -0.21065    -0.130893   
H -0.387076     2.32803   0.7586   -0.0419384   0.20756    -0.163524   
H  0.880256     1.41398  -1.21919   0.119801    0.14385    -0.479046   
H  2.1557      -1.36277  -1.05951   0.0495255   0.284999    0.0380996  
H  0.732807     1.15124  -3.49274  -0.0436951   0.0397542   0.140368   
H  1.47359      1.26625  -5.81271  -0.0704586   0.0529359  -0.0358412  
H  4.42193     -1.72746  -5.06371   0.125772   -0.0877156  -0.0182801  
H  3.69215     -1.84357  -2.70754   0.00272115 -0.00568458 -4.09286e-07
H  1.70265     -1.40932   0.878994 -0.0289193   0.176106    0.131704   
H  1.21752     -1.60915   3.23935  -0.0224603  -0.0255929  -0.120932   
36
Energy=-233.185289058 Properties=species:S:1:pos:R:3:forces:R:3
C  5.51902   3.77163   0.191581   0.480995    0.54434    0.109877   
N  5.51813   2.38965  -0.171468   0.342724   -0.207753   0.32941    
C  6.78939   1.71561  -0.340271  -0.294047   -0.0728654 -0.588639   
C  4.33768   1.70082  -0.222555  -0.104823   -0.325758  -0.0138498  
C  3.20142   2.15163   0.460313  -0.105772    0.44283    0.134817   
C  1.99032   1.50642   0.369574   0.151556   -0.450984  -0.000991153
C  1.84958   0.33409  -0.381386   0.807783    0.36548    0.112541   
C  0.641709 -0.427738 -0.484304  -1.74241    -0.553344   0.0110241  
C -0.292556 -0.627649  0.467062   0.998658   -0.308806   2.50256    
C -1.48108  -1.48763   0.598027  -0.332241    0.894183  -2.63873    
C -2.01025  -2.36815   1.54059    0.97912     0.273622   0.135446   
C -3.21132  -3         1.33366   -0.543701    0.0674377 -0.594519   
C -3.95739  -2.72453   0.181724   0.41503     0.344069   0.301354   
N -5.24169  -3.3269    0.010137  -0.543885   -0.634767  -0.391347   
O -6.20018  -2.61006  -0.211115   0.407951    0.0676562  0.0302347  
O -5.30443  -4.54589   0.0543877  0.168585    0.39312    0.247755   
C -3.47123  -1.82529  -0.768201  -0.0412105  -0.045666   0.342271   
C -2.2474   -1.21967  -0.551773  -0.977288   -0.694673  -0.200011   
C  2.99868  -0.146168 -1.03694   -0.142006    0.153987   0.0575235  
C  4.20751   0.506089 -0.95666   -0.0122389   0.225316   0.0593786  
H  6.54759   4.15722   0.165775  -0.261738   -0.144614   0.0326514  
H  5.11504   3.97096   1.19244    0.0930452  -0.0760019 -0.0654969  
H  4.94836   4.34625  -0.537374  -0.202436    0.122485  -0.0156846  
H  7.00228   1.61602  -1.41702    0.255116    0.0979265  0.14743    
H  7.61323   2.24586   0.149462  -0.351652   -0.0495086 -0.104163   
H  6.72215   0.707333  0.0588939  0.0634457  -0.113285   0.195944   
H  3.25921   3.03113   1.0981    -0.0281092  -0.187323  -0.27307    
H  1.15189   1.89301   0.918287  -0.208259    0.057858   0.0482693  
H  0.463927 -0.852861 -1.46561    0.149363   -0.413903   0.023186   
H -0.151906 -0.189816  1.45736    0.669806    0.250159  -0.0612163  
H -1.45747  -2.61244   2.43172    0.157054    0.0903645  0.142243   
H -3.61596  -3.68373   2.06089    0.047519   -0.0599963  0.063378   
H -4.05196  -1.61686  -1.64774   -0.12469     0.0512793 -0.123989   
H -1.87429  -0.512948 -1.27794   -0.0732736  -0.101353  -0.000657778
H  2.94855  -1.06625  -1.60442   -0.103854    0.0516822 -0.00340934 
H  5.05341   0.119447 -1.50305    0.00588538 -0.0531917  0.0484802  
36
Energy=-233.688819126 Properties=species:S:1:pos:R:3:forces:R:3
C  0.268873  -3.03443     4.75187  -0.0634046  0.00296051  0.957615  
N -0.646419  -2.4078      3.85085   0.077096   0.267146   -0.509847  
C -2.05165   -2.3313      4.194     0.256452   0.137101    0.0211186 
C -0.172695  -1.80152     2.72011  -0.0942498  0.18757    -0.332767  
C  1.1598    -1.38256     2.62225   0.304326  -0.0524333   0.13696   
C  1.66904   -0.828599    1.47113  -0.390638   0.330801   -0.247426  
C  0.858567  -0.616434    0.350323 -0.636339  -0.255753    0.978195  
C  1.27788    0.00746698 -0.869124  0.757834   0.657893   -1.04343   
C  1.98463    1.14562    -1.02085  -0.929524  -0.41234     0.779212  
C  2.36971    1.76686    -2.2657    0.974996   0.206011   -0.1552    
C  1.60625    1.93379    -3.42026  -0.16714   -0.558969    0.0642036 
C  2.138      2.49644    -4.55397   0.489562   0.339693   -0.132556  
C  3.45684    2.96559    -4.54967  -0.259504   0.0421038   0.259434  
N  3.98263    3.62251    -5.70458   0.181577  -0.26448    -0.520848  
O  4.97088    4.32168    -5.5779   -0.143839  -0.066388    0.182695  
O  3.43573    3.41189    -6.77619  -0.0459903  0.111492    0.318218  
C  4.23974    2.84156    -3.40118  -0.399814  -0.0881785   0.11549   
C  3.69216    2.24859    -2.27872   0.0578925  0.33139    -0.374604  
C -0.491828  -0.998311    0.457252  0.234074  -0.0776245   0.0420614 
C -0.99865   -1.56422     1.60444   0.167361  -0.0897652   0.152266  
H  0.167074  -2.56797     5.7415    0.175751  -0.0396609   0.0838294 
H  1.32342   -2.95986     4.45689  -0.613309  -0.122083   -0.0603687 
H  0.0120275 -4.08659     4.87117   0.0156057 -0.246631   -0.0410648 
H -2.38856   -1.28209     4.17751   0.0461894 -0.249191   -0.169282  
H -2.66861   -2.92589     3.51169   0.0168701  0.0358236   0.129767  
H -2.19247   -2.68812     5.21053   0.0224936 -0.159798    0.00710456
H  1.82754   -1.47777     3.47589  -0.138616   0.0807626  -0.305946  
H  2.69772   -0.520405    1.45235   0.213323   0.0481265  -0.0872155 
H  1.02276   -0.55273    -1.76153  -0.214627   0.144193   -0.164167  
H  2.2773     1.71703    -0.137669  0.029516  -0.299718   -0.103835  
H  0.592578   1.57319    -3.46255  -0.144616  -0.0279762   0.168286  
H  1.54788    2.61992    -5.44649  -0.0400376  0.00169634 -0.0673487 
H  5.24983    3.20758    -3.40536   0.142799   0.0586508  -0.0216032 
H  4.29043    2.16321    -1.38387   0.0117766 -0.0610571  -0.0263884 
H -1.16626   -0.825805   -0.371285  0.112586  -0.013752   -0.0393991 
H -2.03222   -1.87193     1.6293   -0.0064331  0.102384    0.00684436
36
Energy=-233.038535893 Properties=species:S:1:pos:R:3:forces:R:3
C -3.31813    3.22747  -1.83371   -0.302422  -0.00974031 -0.4459     
N -2.31686    3.3676   -0.823936   0.252255   0.311124    0.736452   
C -2.45578    4.42949   0.151593  -0.3337    -0.0340073  -0.204982   
C -1.31127    2.44873  -0.701357   0.248591  -0.260839    0.123191   
C -1.43585    1.15807  -1.22985   -0.0914399 -0.0499678  -0.210865   
C -0.411596   0.242253 -1.17097    0.64278    0.0116521   0.416896   
C  0.796677   0.548038 -0.534833  -1.28466    1.18953     0.675288   
C  1.92972   -0.31246  -0.341565   1.38493   -2.14863     0.194794   
C  2.20274   -1.17301   0.659849  -0.636828   2.20587     0.794037   
C  3.39051   -1.97705   0.940386   0.0510178 -1.26886    -1.47814    
C  4.52781   -1.80593   1.72844   -0.473401   0.730701   -0.197391   
C  5.52943   -2.74446   1.75172    0.0412518 -0.721182   -0.201886   
C  5.39675   -3.92761   1.0155    -0.356221   0.25355     0.206622   
N  6.40392   -4.93734   1.10405    0.66994   -0.123583   -0.293014   
O  6.10581   -6.08426   0.826131  -0.16145    0.262883    0.0656413  
O  7.53244   -4.58778   1.41398   -0.402358  -0.00442325  0.0904511  
C  4.25745   -4.14463   0.239459   0.0340568  0.189029    0.295404   
C  3.27263   -3.17475   0.21052    0.637141  -0.459792    0.0945479  
C  0.912288   1.83019   0.0339764 -0.236799  -0.238683   -0.0493755  
C -0.107591   2.75113  -0.0358084 -0.167188  -0.114485   -0.339343   
H -3.0195     3.7722   -2.74003   -0.0514023  0.0992583  -0.000591378
H -4.31192    3.58999  -1.54111    0.326192  -0.0703139   0.228972   
H -3.39577    2.17604  -2.10884   -0.347759   0.269347   -0.056818   
H -3.26552    4.19082   0.860108   0.188856  -0.0241189   0.0232468  
H -1.52606    4.60719   0.70275   -0.500865  -0.0535438  -0.195949   
H -2.74958    5.34051  -0.362396   0.0792197  0.254388   -0.0649655  
H -2.368      0.844875 -1.6953     0.388876  -0.0591024   0.111815   
H -0.562734  -0.735658 -1.58854    0.0321946 -0.227463   -0.0778752  
H  2.60727   -0.288856 -1.18754    0.407013  -0.0033424   0.0175179  
H  1.52396   -1.23626   1.51273   -0.231377   0.22564    -0.186666   
H  4.66818   -0.90259   2.29732   -0.128328   0.161555    0.0764239  
H  6.40954   -2.60797   2.35741    0.062544   0.0384279   0.0252111  
H  4.16206   -5.05708  -0.319661   0.010291  -0.156226   -0.0679545  
H  2.38347   -3.34512  -0.377993   0.0617689  0.0338293  -0.0430667  
H  1.81523    2.1034    0.564201   0.0179208 -0.0957919  -0.0802984  
H  0.0382198  3.73339   0.38548    0.169363  -0.112693    0.0185714  
36
Energy=-232.967559693 Properties=species:S:1:pos:R:3:forces:R:3
C -3.82939   1.08004    2.78414   -0.523036    0.17707    -0.233002  
N -2.47399   0.83858    3.16676    0.0940786  -0.34427     0.644315  
C -2.18932   0.592827   4.56596   -0.308169    0.656607    0.0200087 
C -1.49335   0.702414   2.22317    0.338354   -0.128194   -0.173084  
C -1.79905   0.367743   0.898339  -0.136859    0.0853719  -0.116425  
C -0.832729  0.288192  -0.0769384  0.821664    0.00475485 -0.0278872 
C  0.517815  0.496961   0.22397   -0.386702   -0.267951    2.04471   
C  1.6477    0.401555  -0.657912   1.30373    -0.680104   -2.28537   
C  2.50487  -0.616664  -0.873305  -1.78173    -0.693225    0.673092  
C  3.5197   -0.904944  -1.87878    1.18183     1.90461    -0.187227  
C  3.31121  -1.0377    -3.25089   -0.402565   -0.237459    0.285226  
C  4.36197  -1.07309   -4.13366    0.870138   -0.134701   -0.0226431 
C  5.67296  -0.920747  -3.66722   -0.483958    0.0494752   0.37079   
N  6.76499  -0.895079  -4.58825    0.574412    0.260168   -0.668289  
O  6.84334  -1.79111   -5.40832   -0.233275    0.113359    0.220122  
O  7.54808   0.0405295 -4.53154   -0.362194   -0.400782    0.318689  
C  5.91534  -0.755665  -2.30291   -0.332931   -0.111839   -0.267465  
C  4.84417  -0.748625  -1.42888    0.0571206  -0.231395   -0.256572  
C  0.835355  0.793598   1.56263   -0.317581   -0.206767   -0.0774585 
C -0.13259   0.885735   2.53615   -0.323881    0.0929316  -0.121631  
H -4.04231   2.15774    2.80732   -0.0460506   0.0299114   0.0926935 
H -4.57481   0.580957   3.41654    0.375228   -0.0572493  -0.0426422 
H -3.96853   0.753109   1.7541    -0.360836    0.0521235   0.275043  
H -2.94752   1.09755    5.18645    0.178286   -0.270884   -0.239957  
H -2.1624   -0.473678   4.81409   -0.0495161   0.033387   -0.0785471 
H -1.2327    1.04453    4.81356    0.0147383  -0.0989658   0.220659  
H -2.82543   0.147797   0.612288   0.406821    0.0378089  -0.0896201 
H -1.12231   0.0228779 -1.07657    0.00126616 -0.0469196  -0.244278  
H  1.74202   1.2832    -1.2817     0.213782    0.0854558  -0.322184  
H  2.41699  -1.52706   -0.276963  -0.356525    0.211998    0.425008  
H  2.31706  -1.16967   -3.6428    -0.19411     0.139823    0.0811451 
H  4.19893  -1.18073   -5.19286   -0.0431136  -0.0422951  -0.0717155 
H  6.92433  -0.635806  -1.95384    0.139504    0.05812     0.0600913 
H  5.0267   -0.607434  -0.374025  -0.0219146  -0.00259527 -0.00179828
H  1.86894   0.932374   1.85165   -0.0307502   0.0202168  -0.121117  
H  0.153911  1.14827    3.54241    0.124752   -0.0575967  -0.082681  
36
Energy=-233.653472071 Properties=species:S:1:pos:R:3:forces:R:3
C  0.822466    3.72586   4.42218   0.0968945  0.0641133   0.604826  
N  1.38897     3.8395    3.10674   0.389101   0.0615315   0.584749  
C  2.41987     4.84637   3.07877   0.142586  -0.436821    0.273505  
C  1.40866     2.78848   2.24197  -0.41034   -0.704377   -0.620875  
C  0.259625    1.97921   2.06536  -0.172327  -0.425565   -0.605318  
C  0.179928    1.0161    1.08114   1.73759   -0.0996179  -0.545612  
C  1.31341     0.680118  0.275104 -1.11656    0.475573    0.168771  
C  1.3655     -0.330995 -0.75357   0.462744  -0.226816    0.294455  
C  0.526166   -1.38049  -0.85469  -0.104224  -0.0631916   0.0130976 
C  0.612787   -2.42625  -1.84726   0.826426   0.964014    0.200495  
C  1.46342    -2.22838  -2.9539   -0.463218  -0.79505    -0.478511  
C  1.58553    -3.24563  -3.86966   0.593912  -0.534751   -0.400427  
C  0.911869   -4.47291  -3.69784  -0.240993   0.415175   -0.125911  
N  1.16185    -5.54099  -4.64493   1.3376     0.780599    0.141386  
O  2.19272    -5.40129  -5.31132  -0.983635  -0.332244    0.2272    
O  0.446561   -6.51574  -4.67226  -0.212629   0.0927324   0.0322095 
C -0.00131912 -4.63083  -2.65195   0.969651   1.01942     0.0781353 
C -0.0720885  -3.61484  -1.67884  -0.336421  -1.29167    -1.76846   
C  2.40391     1.50575   0.437288  1.42797   -0.087925   -0.228263  
C  2.47052     2.51614   1.36905   0.599424   0.40058     0.101876  
H  1.555       4.05699   5.17853  -0.140776  -0.19701    -0.204428  
H  0.49687     2.7377    4.69768   0.103716  -0.611899   -0.191044  
H -0.0455083   4.348     4.53176  -0.551431   0.620425   -0.0441725 
H  3.32685     4.57528   3.65953  -0.182989  -0.118767   -0.435081  
H  2.63602     5.0469    2.04811   0.39871    0.296469   -0.363951  
H  2.02365     5.72536   3.55785  -0.219913   0.503885    0.00583671
H -0.648655    2.10988   2.62155  -0.0230035  0.399856    0.368397  
H -0.700089    0.499044  0.811651 -0.923458  -0.2995      0.365037  
H  2.28351    -0.305641 -1.37334  -0.776756   0.125808    0.327104  
H -0.260165   -1.51044  -0.128041 -0.153767   0.126754    0.0656598 
H  1.94868    -1.28523  -3.14258  -0.024999  -0.0799947   0.105978  
H  2.26994    -3.1749   -4.72765  -0.416212   0.0783085   0.430861  
H -0.535295   -5.55173  -2.65152  -0.40352   -0.332715    0.441255  
H -0.777797   -3.74326  -0.903214 -0.370048   0.00160681  0.78238   
H  3.28998     1.25924  -0.175292 -0.387266   0.447942    0.399891  
H  3.40061     3.09368   1.43074  -0.471834  -0.236873   -0.00105114
36
Energy=-231.721433589 Properties=species:S:1:pos:R:3:forces:R:3
C  3.76067    4.98771  -2.00407    0.225022   0.396661  -0.333499  
N  2.47687    4.41071  -1.71572   -0.0533644  0.314704  -0.0167336 
C  1.44003    5.10306  -2.43973   -0.560554  -1.1883    -0.105655  
C  2.34542    3.11132  -1.33209    0.0527975 -0.990492   0.74044   
C  3.21023    2.55711  -0.35671   -0.269691  -0.50006    0.0660005 
C  3.00644    1.30434   0.183336  -1.73532   -1.78632   -0.757839  
C  1.98965    0.432957 -0.32085   -2.7102     1.18997    0.391796  
C  1.19602   -0.837875  0.0203746  3.79759   -0.952395   2.27272   
C  0.145779  -1.1939    0.786127   1.51189    2.16108   -0.0790657 
C -0.0627917 -2.48222   1.42164   -0.252672  -0.971131  -1.60604   
C -0.716523  -3.40369   0.578469  -0.129327  -0.551765   1.03451   
C -0.908814  -4.68366   1.04       0.0408664 -1.17737    0.00382544
C -0.436086  -5.08618   2.30652    0.104549   0.549881   0.062749  
N -0.554767  -6.47545   2.70262   -1.00037   -0.206063  -1.50201   
O -1.41453   -7.0947    2.06732    0.702546   0.150629   0.843105  
O  0.195531  -6.96766   3.51335   -0.144037   0.462071   0.0722172 
C  0.126829  -4.14757   3.17535   -0.0557932  0.109766  -1.54132   
C  0.384456  -2.85639   2.67469   -0.908619  -1.15465    0.541007  
C  1.13824    1.00734  -1.23863   -0.538843   0.510709  -1.61434   
C  1.28992    2.282    -1.73436   -0.262593   0.478711  -0.801553  
H  3.71987    5.54479  -2.95607    0.0322316 -0.240905   0.206632  
H  4.574      4.2863   -2.07401    0.0720127 -0.671593  -0.0823948 
H  4.05661    5.68561  -1.24394    0.0474097  0.614527   0.58291   
H  0.428753   4.67196  -2.28203    0.671344   0.475612   0.357029  
H  1.48767    6.14369  -2.1867    -0.220261   0.48712    0.154154  
H  1.65381    4.96008  -3.4852    -0.131813   0.291312  -0.921816  
H  4.02622    3.09498   0.0862933  0.098257   0.448306  -0.159173  
H  3.52609    0.912995  1.01473    0.91721    0.0421172  0.60087   
H  2.02135   -1.55895  -0.142049  -0.994128  -0.858415   0.0838124 
H -0.561967  -0.44607   1.10718   -0.141885   0.371608  -0.045672  
H -1.13689   -3.11437  -0.370316   0.21845    0.099268  -0.0205384 
H -1.36664   -5.46351   0.414055   0.164326   0.468676   0.296585  
H  0.368943  -4.51507   4.14464    0.379391   0.263915   0.526763  
H  0.796655  -2.15507   3.34875    0.483867   0.670438   0.310937  
H  0.34824    0.347863 -1.6413     0.248382   0.791828   0.0832514 
H  0.568639   2.62759  -2.48452    0.341322  -0.0994499  0.356336  
36
Energy=-231.063198082 Properties=species:S:1:pos:R:3:forces:R:3
C  6.58481   -0.711784  -2.43723   -0.610591   0.974632  -1.42582  
N  5.51207   -1.4233    -1.79827    1.47661   -0.796362  -0.393477 
C  6.08497   -2.50678   -1.03898   -0.829583  -0.518393  -0.0464587
C  4.33231   -0.835558  -1.45828   -0.877328   0.391927  -0.188785 
C  3.66049    0.0130268 -2.37205   -0.672974  -0.0442083  0.209818 
C  2.3878     0.490016  -2.13679   -1.41683   -0.0162325  2.12674  
C  1.73084    0.271703  -0.884549   0.332909  -1.46726    3.06128  
C  0.49999    0.539043   0.0288256 -1.126      1.5022    -4.72258  
C -0.10631    0.295011   1.20738    1.87135   -0.102029  -2.21083  
C -1.46436    0.784064   1.39645   -0.412569  -0.856282   0.665826 
C -2.55791    0.0309134  0.922837   0.106823   0.929263   0.107021 
C -3.82199    0.407999   1.30781   -1.16587    0.134079   0.533665 
C -4.02943    1.49474    2.18276    0.945017  -0.438218   0.246149 
N -5.36347    1.76248    2.6851    -1.02374    0.0606256 -1.67861  
O -6.11957    2.17412    1.79901    0.41044   -0.219788   1.01313  
O -5.69977    1.50542    3.81794    0.611649   0.22815   -0.294696 
C -2.9527     2.29474    2.57439   -0.122971  -1.41568   -0.455563 
C -1.65451    1.86598    2.23517   -1.86012    0.713029  -0.235776 
C  2.3853    -0.587544  -0.0298386  1.7194    -0.888509   1.07174  
C  3.62593   -1.12613   -0.283434   0.671838  -0.705841   0.46493  
H  6.39888   -0.669496  -3.52441    0.15603    0.0187203  0.116005 
H  7.57611   -1.1055    -2.2934     0.0234984 -0.59385    0.22874  
H  6.63191    0.301818  -2.08675   -0.0659924  0.829652   0.193826 
H  6.81749   -3.13078   -1.59344   -0.361572   0.815997   0.118173 
H  6.4986    -2.08306   -0.145351   0.636459  -0.229597   0.758975 
H  5.26841   -3.16631   -0.799421  -0.28353   -0.481989   0.430658 
H  4.053      0.275783  -3.33553    0.419404  -0.161594  -0.116422 
H  1.79025    0.993035  -2.84695    0.0274526  0.699818  -0.935742 
H -0.0840295  0.978544  -0.803798  -1.17685    0.643671   1.16097  
H  0.392676  -0.302683   1.9537    -0.219209   0.274299   0.489424 
H -2.43779   -0.76938    0.211703   0.197706  -0.0794898  0.151704 
H -4.71323   -0.165825   1.01457    0.538253   0.246909   0.020659 
H -3.21007    3.14806    3.15646    0.422303   0.458035   0.384024 
H -0.853074   2.48977    2.5262     0.771123   0.228112   0.295536 
H  1.89377   -0.765553   0.943733   0.995868  -0.341114  -0.732031 
H  4.06657   -1.77653    0.48157   -0.108406   0.207324  -0.412203 
36
Energy=-231.922529176 Properties=species:S:1:pos:R:3:forces:R:3
C -1.07066   -0.186906   5.46678    0.201261   0.0937065  0.826444 
N -0.413871  -1.05274    4.52689   -0.891034  -0.363175   0.578465 
C -0.957006  -2.38505    4.61229   -0.406076   0.278556  -0.234952 
C  0.120356  -0.582833   3.36643    0.727498   0.626355  -0.694874 
C  0.911157   0.592333   3.36129    0.523028  -0.137446  -0.581918 
C  1.60899    1.00693    2.24605   -0.178658  -0.851186  -2.25819  
C  1.45472    0.349438   0.984597  -2.1397    -1.04101   -1.30494  
C  1.72284    0.451672  -0.525637   2.97375    2.1291     2.23121  
C  1.19654    0.273896  -1.75346    0.984778  -0.140016   2.01546  
C  2.07241    0.500891  -2.90561   -1.80067   -0.514223  -0.260378 
C  1.84877   -0.347994  -4.00869    0.843529   0.401723  -0.2753   
C  2.43889   -0.0253792 -5.20701   -0.0711435  0.180468  -0.876616 
C  3.21884    1.14106   -5.35077   -1.12402   -0.7711    -0.179455 
N  3.6495     1.49341   -6.69166    1.96356    0.186859   1.14643  
O  4.64268    2.22808   -6.6805    -0.800974  -0.123158  -0.581129 
O  3.17102    0.991056  -7.68222   -0.315654   0.146166   0.437902 
C  3.51483    1.92831   -4.23481   -0.964356  -0.963756  -0.0994674
C  2.85403    1.63435   -3.02604    1.45501   -0.145445  -1.4842   
C  0.714259  -0.811309   1.02382   -1.37544   -1.15543    0.0814903
C  0.0694783 -1.27345    2.14818   -0.407923  -0.812818   0.308364 
H -1.45003   -0.771504   6.32272    0.228377   0.162602  -0.396137 
H -1.89382    0.385462   5.07539   -0.594157   0.078836  -0.546566 
H -0.386047   0.53983    5.86123    0.55345    0.379775   0.282153 
H -2.05523   -2.43525    4.45489    0.424958   0.0462548 -0.324224 
H -0.413222  -2.98955    3.91367   -0.0245638 -0.592845  -0.17915  
H -0.794318  -2.73385    5.61778    0.236461  -0.318543   0.428435 
H  1.08846    1.19136    4.23371   -0.188611  -0.119214   0.374746 
H  2.32695    1.78078    2.23574    0.261006   1.02546    0.470936 
H  2.79259    0.721906  -0.425136  -0.0972564  0.330621  -1.30786  
H  0.2203    -0.17221   -1.85917   -0.0685255  0.22625   -0.332242 
H  1.30417   -1.27318   -3.91896   -0.170673   0.122972   0.121712 
H  2.26469   -0.617185  -6.1175     0.0843137  0.216467   0.526193 
H  4.18649    2.7345    -4.414      0.162865   0.568459   0.336977 
H  3.10019    2.22988   -2.18886   -0.144717   0.495348   0.685982 
H  0.582055  -1.33113    0.0576661 -0.123376  -0.0598672  0.980656 
H -0.51705   -2.19556    2.05804    0.263675   0.41325    0.0840326
36
Energy=-233.239914712 Properties=species:S:1:pos:R:3:forces:R:3
C  4.07307    0.64401   -4.95362   0.115789   0.63864   -0.0810101  
N  4.23032   -0.259272  -3.84746   0.226018   0.424001  -0.275345   
C  5.60453   -0.670689  -3.70654   0.0866037  0.68273    0.574709   
C  3.38698   -0.239685  -2.77916  -0.989121  -0.134239   0.54594    
C  1.98629   -0.147044  -2.96862  -0.419978  -0.341736   0.484706   
C  1.09014   -0.29529   -1.93057   1.02293    0.207086   1.73126    
C  1.53353   -0.405568  -0.574614 -0.367062   0.283316  -1.2411     
C  0.757125  -0.353372   0.656002 -0.0296403 -0.60148    0.00578224 
C -0.167848   0.546548   1.04421   1.46597   -0.563539   0.661424   
C -0.764177   0.478226   2.38007  -0.857758   0.468401  -1.78536    
C -1.9086     1.29491    2.48363   0.0165682 -0.107192   1.28868    
C -2.69486    1.17267    3.60396  -0.851888  -0.0723908  0.406071   
C -2.3954     0.232653   4.61206   0.309476   0.372512  -0.0951425  
N -3.31811    0.0787764  5.71895  -0.934021   0.491478  -1.22287    
O -4.41194    0.627158   5.54837   0.81676   -0.425939   0.589048   
O -3.03346   -0.618976   6.66479   0.242801   0.0888212 -0.000551095
C -1.2117    -0.507523   4.55099  -0.47095    0.681695  -1.2011     
C -0.44544   -0.430375   3.37154  -0.742335   0.323278   1.76662    
C  2.89621   -0.533467  -0.420001  0.815732   0.0784688  1.06412    
C  3.79744   -0.456856  -1.45703   0.694102  -0.0968171 -0.0439008  
H  4.86076    1.4165    -4.92044  -0.212634   0.0118555  0.0185958  
H  3.12462    1.15057   -5.00077  -0.432558   0.11428    0.410817   
H  4.16822    0.138353  -5.8958    0.189715  -0.551817  -0.527381   
H  6.08936   -0.27651   -2.78842  -0.263341  -0.391912  -0.323864   
H  5.63105   -1.7411    -3.75862   0.339129  -0.589223   0.218117   
H  6.1516    -0.240546  -4.52802   0.352307  -0.145808  -0.353602   
H  1.52416   -0.0387057 -3.93096   0.289324  -0.011313  -0.414436   
H  0.0446634 -0.388046  -2.04357  -0.82956    0.281407  -0.588186   
H  1.05537   -1.16285    1.3512   -0.350741   0.527321  -0.360287   
H -0.32458    1.44026    0.461175 -0.381903  -0.181437  -0.13399    
H -2.13501    2.05915    1.75887   0.0266697 -0.171653  -0.131244   
H -3.62722    1.7436     3.7236    0.547341  -0.216062  -0.101398   
H -1.01724   -1.1223     5.398     0.449395  -0.497122   0.142801   
H  0.453598  -0.984699   3.34771   0.606161  -0.495961  -0.199135   
H  3.25708   -0.616757   0.621138  0.0751406 -0.0485401 -0.700828   
H  4.8634    -0.543718  -1.21493  -0.554442  -0.0311085 -0.127945   
36
Energy=-233.122406253 Properties=species:S:1:pos:R:3:forces:R:3
C  0.30645    2.76406   -4.97809    0.33083     0.28644   -0.407989  
N -0.395037   1.6967    -4.32016    0.385249   -0.060653  -0.740154  
C -1.1276     0.897647  -5.27013    0.62477    -0.618092   0.0491902 
C  0.0433821  1.16908   -3.14446    0.219585   -0.0530407  1.12608   
C  0.472636   2.01362   -2.09141   -0.00742383 -0.179439   0.662302  
C  0.76096    1.5328    -0.831141   0.0530082  -1.93031   -0.242663  
C  0.783283   0.128531  -0.557448  -0.560596    1.25348   -0.214636  
C  1.11716   -0.49643    0.700047   0.738693   -0.140743  -0.107588  
C  1.86377    0.0612999  1.67352   -0.748986   -0.733363  -1.17307   
C  2.16016   -0.718822   2.86379    1.10082     0.382413   0.0282875 
C  3.07711   -1.78817    2.80826   -0.755998   -0.0630815  0.518939  
C  3.47442   -2.36546    3.99028    0.677697   -0.182839   0.73087   
C  3.01267   -1.88519    5.23355    0.914456    0.0497467 -1.01454   
N  3.62036   -2.42958    6.4343    -2.09027    -0.604186   0.45422   
O  2.80714   -2.51751    7.36016    0.976117    0.214183  -0.136425  
O  4.7454    -2.87263    6.45657   -0.212405    0.45777   -0.355443  
C  2.03404   -0.888787   5.28041    0.826435   -0.39078   -0.948308  
C  1.68099   -0.253519   4.07377    0.227255   -1.47644    1.65168   
C  0.324557  -0.668244  -1.58306    0.207683   -1.32617   -0.314444  
C -0.0327212 -0.192981  -2.82402   -0.211276   -0.345212  -0.555361  
H  0.461763   2.51498   -6.04211    0.165616    0.125383   0.383453  
H  1.26726    3.00859   -4.55925    0.473378   -0.250681   0.41898   
H -0.253861   3.67926   -4.94806   -0.594545    0.601871  -0.00648789
H -0.719243  -0.128278  -5.38892   -0.368906    0.372938   0.20708   
H -2.15711    0.898603  -4.97128   -0.622342   -0.386201   0.00227677
H -1.0152     1.36527   -6.23337   -0.392074    0.0539899 -0.385963  
H  0.524823   3.08231   -2.17241   -0.142108    0.236079  -0.478178  
H  0.933325   2.13331    0.0197827  0.318463    0.949963   0.303662  
H  0.869158  -1.57491    0.753678  -0.0622911   0.813535   0.203806  
H  2.27002    1.05109    1.53747   -0.177097    0.10897    0.377746  
H  3.40633   -2.21317    1.87467    0.0190323   0.24574   -0.101631  
H  4.22426   -3.16947    4.02012   -0.404071    0.398824  -0.128107  
H  1.67356   -0.652847   6.25385   -0.368283    0.499706   0.281822  
H  0.929353   0.48712    4.12485   -0.396178    0.737501  -0.14716   
H  0.337523  -1.75629   -1.39039   -0.227586    0.571675  -0.352147  
H -0.357135  -0.921906  -3.57625    0.0833452   0.381034   0.409899  
36
Energy=-232.173303705 Properties=species:S:1:pos:R:3:forces:R:3
C  1.50485  -4.32761    3.9289    -0.484172   1.17643     1.2917    
N  2.41784  -3.64211    3.05613    0.269455  -1.51627     0.478249  
C  3.39312  -4.59621    2.5896     0.704526   0.97432    -0.473682  
C  2.06616  -2.53813    2.34171   -0.242214   1.12208    -0.272481  
C  1.3462   -1.48301    2.95391    0.326032   0.50656    -0.265095  
C  1.11929  -0.27946    2.31941    0.377261   0.309334   -2.37302   
C  1.47368  -0.0831649  0.9471    -0.828134  -1.49715    -0.520104  
C  1.15577   0.871219  -0.171762   0.253583   1.62907     1.57412   
C  0.32168   0.966364  -1.22598    1.6253    -0.846403    2.1802    
C  0.308903  2.22328   -1.96546   -0.280674  -0.680895   -1.33371   
C  1.06644   2.33304   -3.1493    -0.277117   0.764953    0.420157  
C  0.857264  3.42596   -3.95557   -0.195995   0.582678   -0.836464  
C -0.112863  4.39886   -3.63636    0.131662  -0.233587    0.500824  
N -0.374955  5.47223   -4.57435    1.12043   -0.829099   -1.03523   
O  0.43214   5.52399   -5.50826   -0.824965   0.441507    0.684753  
O -1.35667   6.17044   -4.4682     0.199806  -0.119581    0.347002  
C -0.79418   4.33594   -2.41792    0.673899  -1.05783    -0.650788  
C -0.628225  3.18147   -1.62808    0.386691   1.75539    -0.852386  
C  2.20657  -1.10593    0.386749   0.245336  -0.790575   -0.978694  
C  2.49973  -2.28461    1.0335     0.470984  -0.590625   -0.0202873 
H  1.74301  -4.08389    4.97876   -0.052915  -0.1542     -0.0853333 
H  1.47505  -5.40014    3.84427    0.398034  -0.386511   -0.281358  
H  0.496638 -4.00408    3.75205   -0.665162   0.398607   -0.0733691 
H  4.27942  -4.71276    3.24861   -0.746121   0.00906041  0.0734304 
H  2.88507  -5.52398    2.41548    0.221364  -0.735714   -0.19242   
H  3.77282  -4.19608    1.66501    0.461095  -0.325322   -0.397454  
H  1.00159  -1.51173    3.96969    0.0995479 -0.411496    0.268561  
H  0.72758   0.583888   2.78374   -0.729613   0.345337    0.780298  
H  1.87618   1.68873    0.0287175 -0.718088   0.361651   -0.540463  
H -0.243201  0.103882  -1.54262   -0.397901   0.237741    0.00181728
H  1.85163   1.63722   -3.39407   -0.175093  -0.189224    0.0562229 
H  1.3786    3.54643   -4.91644   -0.184559  -0.110644    0.562242  
H -1.43725   5.15964   -2.21505   -0.494787   0.135429    0.46354   
H -1.13889   3.15655   -0.70357   -0.460016  -0.335263    0.659189  
H  2.48662  -0.972757  -0.673898   0.0537604 -0.373476    0.649617  
H  3.06634  -3.04341    0.480686  -0.261233   0.433716    0.190416  
36
Energy=-231.375855531 Properties=species:S:1:pos:R:3:forces:R:3
C  6.07711   0.507842    3.37363    0.538266   0.209816    0.0317944 
N  4.71942   0.0385799   3.39966    0.878017   0.00485951  0.662834  
C  4.25924  -0.0364489   4.76413   -1.24921   -0.363277   -0.434193  
C  3.87591   0.227727    2.34819   -0.551886  -0.177182   -1.0394    
C  4.3105   -0.0182048   1.02265   -0.506575   0.0431567  -0.242472  
C  3.44547  -0.00480135 -0.0516609 -2.50293    0.768329   -0.0377847 
C  2.08226   0.404301    0.0955374 -1.65814   -1.67606     1.95375   
C  0.707807  0.388282   -0.599238   2.99283   -0.257759   -3.77347   
C -0.352229 -0.431054   -0.744667   2.63819   -0.208445    0.45667   
C -1.20031  -0.498589   -1.92719   -1.08056    1.39874     0.781695  
C -2.51871  -0.0926159  -1.63664   -0.255891  -0.626478   -0.992243  
C -3.41135   0.00899976 -2.67643   -0.707866   0.374915   -0.59572   
C -3.02051  -0.247368   -4.00726   -0.354434   0.0642419   1.179     
N -4.00903   0.0340469  -5.03167    1.41285   -0.546246   -1.54726   
O -3.54151   0.578038   -6.03754   -0.656384  -0.267473    0.923924  
O -5.13877  -0.386173   -4.93369    0.124835   0.403349    0.429216  
C -1.74117  -0.739066   -4.27974   -0.653594   0.884966    1.02973   
C -0.809845 -0.776162   -3.22359   -1.25556   -0.366082   -0.740607  
C  1.67386   0.599135    1.39646   -0.169775   0.940109    1.61027   
C  2.51234   0.52047     2.48471    0.0102155  0.286893    0.874342  
H  6.31364   1.03419     4.31455    0.0203517  0.00147594 -0.474423  
H  6.31781   1.17213     2.56175   -0.303052   0.391234   -0.488382  
H  6.77164  -0.305995    3.28559    0.471251  -0.722351    0.0566729 
H  3.85442  -1.02944     5.05307    0.522944   0.298826   -0.263125  
H  5.05619   0.285228    5.4049    -0.0169859 -0.212439    0.567223  
H  3.42692   0.643389    4.82888   -0.411114   0.463532    0.679241  
H  5.31233  -0.309298    0.771663   0.330887  -0.0243024   0.352503  
H  3.68759  -0.329924   -1.02638    0.809255  -0.170843   -0.727543  
H  0.980203  1.07832    -1.42213   -1.3431    -0.0320178  -0.247425  
H -0.510874 -1.23298    -0.0411294 -0.100767  -0.0194432   0.340959  
H -2.86288   0.0578093  -0.626927   0.208082   0.13339     0.0247535 
H -4.43992   0.367782   -2.52517    0.51175   -0.241009    0.0343631 
H -1.56128  -0.995604   -5.29709    0.588498  -0.152099   -0.347375  
H  0.147898 -1.16415    -3.44337    0.85823   -0.0982327   0.00525091
H  0.624311  0.918518    1.52907    0.688633  -0.309282    0.404493  
H  2.08546   0.723136    3.47422    0.172746  -0.196817   -0.447266  
36
Energy=-232.826489109 Properties=species:S:1:pos:R:3:forces:R:3
C  0.213853  -4.64467  -3.34355   0.213008  -0.627251  -0.258011 
N  0.3052    -3.22278  -3.52841  -0.682628  -0.195788  -0.302778 
C -0.310032  -2.82955  -4.77132  -0.820495   0.722404   0.537047 
C  0.38751   -2.36645  -2.47352   0.520873   0.524133   0.882867 
C  1.26318   -2.63613  -1.3933    0.0948462  0.414069   0.415248 
C  1.50417   -1.71825  -0.392286 -1.14903    1.76849   -0.18545  
C  0.76738   -0.494319 -0.311668  1.58042    0.0728195 -1.11294  
C  0.997508   0.721812  0.49214  -0.348282  -1.60282    1.80674  
C  2.16348    1.15272   1.01268  -0.145599  -0.465297  -0.266398 
C  2.29665    2.12514   2.07238  -1.06322   -0.0864503 -0.485023 
C  1.16499    2.88894   2.4236    0.673101   0.570843   0.450672 
C  1.27815    3.77618   3.46682  -0.282914   0.18922    0.983898 
C  2.47811    3.90087   4.19766  -0.404187   0.0898125 -0.789003 
N  2.47491    4.78846   5.34363  -0.388619  -1.00126    0.900807 
O  1.63203    4.52163   6.20655   0.64158    0.530293  -1.0181   
O  3.33227    5.63452   5.4515   -0.0346072 -0.0133714 -0.177017 
C  3.62299    3.21214   3.78823  -1.36671   -0.190935  -0.249922 
C  3.48597    2.25435   2.76448   0.215539   1.76539    1.01078  
C -0.0470442 -0.236955 -1.39224  -1.50164    0.471405  -0.195819 
C -0.242874  -1.1156   -2.43299  -0.48905    0.0260176 -0.412319 
H -0.311418  -5.10638  -4.19749   0.270097   0.127521   0.428335 
H -0.287402  -4.9616   -2.4454   -0.449667   0.203052   0.569075 
H  1.18808   -5.09286  -3.2942    0.773708  -0.270958  -0.0912589
H -0.897131  -1.89025  -4.69121   0.682419  -0.46957   -0.254497 
H  0.45641   -2.77317  -5.51871   0.252915   0.262338  -0.596352 
H -1.02453   -3.59479  -5.02237  -0.389347  -0.134798  -0.546857 
H  1.85653   -3.52712  -1.31942  -0.0830202 -0.384519  -0.359612 
H  2.25657   -1.80929   0.342562  0.5834    -0.677648   0.570494 
H  0.044377   1.00851   0.978809  0.618465   0.365925  -0.602709 
H  3.09368    0.728872  0.668723  0.0815767 -0.127718  -0.188718 
H  0.252054   2.85704   1.85252   0.0965694 -0.0890971  0.0381877
H  0.4205     4.36528   3.82313   0.39553   -0.298795  -0.32162  
H  4.50734    3.43634   4.33671   0.645229  -0.286033   0.0163902
H  4.36383    1.75335   2.45711   0.541495  -0.612743  -0.253244 
H -0.626307   0.702953 -1.34571   0.325811  -0.522391  -0.382597 
H -0.937037  -0.818891 -3.22831   0.392436  -0.0462878  0.439701 
36
Energy=-233.118629857 Properties=species:S:1:pos:R:3:forces:R:3
C  5.54893  -3.59539   -1.14997    -1.19232   -0.536151   -0.320708 
N  5.48657  -2.17159   -0.966687    1.14803   -0.441974    0.339326 
C  6.55935  -1.54041   -1.69451    -0.731596   1.31039     0.0339248
C  4.32652  -1.52475   -0.668791   -0.758434   0.236778    0.685721 
C  3.44204  -2.04467    0.307827   -0.372542   0.419624    0.368761 
C  2.34691  -1.33927    0.761376   -0.338114   1.50617    -1.30583  
C  1.95972  -0.0993227  0.161398    0.426113  -1.21418     0.353619 
C  0.748595  0.671703   0.379405   -0.543946   0.499611    0.507902 
C -0.522258  0.229589   0.454276    1.01731   -0.480345   -0.832119 
C -1.71223   1.03       0.656158    0.662614   0.76561     0.8368   
C -1.77779   1.65673    1.91723    -0.951711   0.179215   -0.33669  
C -2.8484    2.47704    2.18027    -0.432      0.903807    0.273565 
C -3.84149   2.7222     1.20906     0.144922  -0.491776    0.0155252
N -4.89017   3.67895    1.5011      1.081      0.370328    1.21864  
O -4.78395   4.21902    2.60713    -0.581013  -0.294143   -0.930595 
O -5.72033   3.96296    0.66882     0.048138  -0.30959    -0.0229069
C -3.82291   2.0275    -0.00328951  1.18411    0.178891    0.83222  
C -2.69079   1.24231   -0.296477   -1.6475     0.437791    0.743631 
C  2.85531   0.404161  -0.755983   -0.136756   0.943804   -0.91791  
C  3.98911  -0.258914  -1.16627     0.625982   0.151262   -0.479813 
H  4.73464  -3.90909   -1.82587     0.0764697 -0.137013    0.113974 
H  5.46956  -4.18406   -0.25245    -0.24117    0.00388588  0.686668 
H  6.47134  -3.90174   -1.60578     0.364542   0.0119541  -0.22653  
H  6.89337  -0.577581  -1.25318    -0.118424  -0.675552    0.119777 
H  7.36004  -2.24584   -1.79679     0.503745   0.162685    0.049882 
H  6.15398  -1.2891    -2.65974     0.252228   0.195009   -0.991815 
H  3.60267  -2.97501    0.81779     0.431383  -0.276386   -0.130449 
H  1.75216  -1.61356    1.58929    -0.379368  -0.822166    0.559297 
H  0.949237  1.76095    0.407502   -0.354583  -0.604432    0.1269   
H -0.744698 -0.803014   0.236389    0.209943  -0.351954    0.0935749
H -1.06598   1.44847    2.69862     0.15769    0.0128488  -0.189807 
H -2.93404   3.0345     3.12445     0.0748987 -0.404311   -0.44265  
H -4.65965   2.20102   -0.638072   -0.144786  -0.136564   -0.661411 
H -2.69943   0.712409  -1.21039     0.277643  -0.363723   -0.751162 
H  2.57105   1.36007   -1.23198     0.45961   -0.508407    0.168862 
H  4.61694   0.223774  -1.92474    -0.222103  -0.240993    0.411822 
36
Energy=-233.513799836 Properties=species:S:1:pos:R:3:forces:R:3
C -6.45848   2.19556   -0.662812  -0.458803   0.197301  -0.165899 
N -6.00553   0.95494   -0.120156  -1.38939   -0.176074  -0.168042 
C -6.93292   0.130322   0.612669   0.14915   -0.138641  -0.156357 
C -4.68874   0.61198   -0.186815   0.859732  -1.04765   -0.431683 
C -3.7422    1.47284    0.338914   0.389396   0.638748   0.465958 
C -2.40085   1.19019    0.318107   0.467228   0.237561   0.346988 
C -1.96723  -0.0244989 -0.203417   0.848182   0.0577342 -0.487453 
C -0.570451 -0.380884  -0.301639   0.683641   0.201742   0.0548209
C  0.502203  0.241759   0.259135  -0.637708  -0.784784  -0.411774 
C  1.86212  -0.226433   0.229488   0.335908  -0.774431  -0.232146 
C  2.22482  -1.4587    -0.372969   0.674776   0.0617702  0.0301948
C  3.54587  -1.89514   -0.367741  -0.582445   0.431645  -0.0165842
C  4.50862  -1.07821    0.258497   0.884489  -1.31714   -1.0606   
N  5.88963  -1.49717    0.144351   0.293862  -0.0711299  0.615419 
O  6.1415   -2.44168   -0.580157  -0.0710619  0.102778  -0.0570951
O  6.73845  -0.91709    0.812577  -0.605428  -0.0560664 -0.36283  
C  4.20973   0.102416   0.878961  -0.635947   0.621331   0.455185 
C  2.87575   0.489713   0.871057   0.386862   0.356148   0.424966 
C -2.8949   -0.902914  -0.775471  -0.346544   0.295851  -0.0673378
C -4.2341   -0.598941  -0.786879  -0.410902   0.570192   0.613493 
H -6.83008   2.04349   -1.69165   -0.45495    0.0134303  0.302126 
H -5.61923   2.83327   -0.785713   0.84548    0.755691  -0.0145202
H -7.19173   2.73926   -0.0352187  0.168259  -0.557269  -0.280804 
H -7.93313  -0.0166531  0.149325   0.747635   0.177714   0.0536754
H -6.42354  -0.814357   0.76474   -0.276502  -0.387336  -0.0354507
H -7.04652   0.574017   1.5993    -0.435348   0.0997428  0.321266 
H -4.0679    2.36014    0.865525  -0.0844234  0.114787  -0.218064 
H -1.66996   1.90426    0.729818  -0.528648  -0.461378  -0.192448 
H -0.373276 -1.23114   -0.943107  -0.0976472 -0.120993   0.163564 
H  0.334803  1.11827    0.829234  -0.0588898  0.654598   0.488534 
H  1.46219  -2.05724   -0.848931   0.153385  -0.0194979  0.0316195
H  3.84794  -2.8323    -0.859684  -0.158771   0.636057   0.398781 
H  4.98895   0.692117   1.37793   -0.441808  -0.334842  -0.316612 
H  2.63342   1.37493    1.43353   -0.218221   0.259313  -0.0996731
H -2.52548  -1.78643   -1.26634   -0.0693853 -0.21372    0.02626  
H -4.96782  -1.26455   -1.21831    0.0748335 -0.0231819 -0.0174784
36
Energy=-232.957284138 Properties=species:S:1:pos:R:3:forces:R:3
C -6.74193   -0.429357  -1.30029    0.0795662   0.651256   -0.297159  
N -6.01549   -0.810235  -0.130282  -0.943803   -0.926765   -0.584474  
C -6.71869   -1.21222    1.06181    0.20205    -0.178467   -0.0856425 
C -4.65731   -0.703699  -0.126778   1.4412     -0.931885    0.3506    
C -4.07881    0.528412  -0.37302   -0.0165745   0.770022   -0.0161444 
C -2.72052    0.71442   -0.37476    0.527788    0.429992    0.0997231 
C -1.88465   -0.355468  -0.0711998  0.434665   -0.041607   -0.443311  
C -0.442529  -0.265848  -0.0829134  1.4331      0.965949   -0.0411772 
C  0.326882   0.85617   -0.0402774 -1.45404    -1.01774    -0.137817  
C  1.7601     0.982134   0.0456093  1.79416    -0.889266   -0.410031  
C  2.57872    1.45229   -1.01355   -0.0186799   0.00707612  0.530038  
C  3.9651     1.4575    -0.896896  -0.35701     0.0773767   0.467349  
C  4.52858    0.976816   0.302217   0.74404     0.89337    -1.28755   
N  5.96698    1.09342    0.41992    1.05899     0.296539    0.603203  
O  6.63385    0.0757172  0.419825  -0.443283    0.165921   -0.0830085 
O  6.44571    2.21111    0.578394  -0.695451   -0.717131   -0.354832  
C  3.78886    0.485715   1.34136   -0.314784   -0.270773    0.233448  
C  2.40986    0.476805   1.1745     0.0304599  -0.302924    0.242784  
C -2.43526   -1.62363    0.147976  -0.338876    0.135719   -0.242825  
C -3.79483   -1.8139     0.111279  -0.646653    0.744102    0.135932  
H -6.11205    0.186328  -1.96654   -0.0924081  -0.705695    0.0676092 
H -7.49893    0.239112  -0.97438   -1.24187     0.749524    0.165575  
H -7.24546   -1.24906   -1.84956    0.550708    0.0566212   0.219627  
H -7.70576   -1.70166    0.910715   0.802557    0.291395   -0.198423  
H -6.03101   -1.8614     1.59159   -0.218867   -0.405137    0.294486  
H -6.83832   -0.327799   1.68367   -0.430841    0.234946    0.298809  
H -4.71248    1.39873   -0.481286  -0.0996437  -0.0820276  -0.233765  
H -2.28956    1.70487   -0.591267  -0.309733   -0.601526    0.18051   
H  0.0674941 -1.21547   -0.189638   0.0809296  -0.0455546   0.249172  
H -0.156535   1.79783   -0.0103556 -0.591609    0.819058   -0.0154664 
H  2.11325    1.81881   -1.91655    0.00158352 -0.0338453   0.00840317
H  4.6119     1.84978   -1.69645   -0.444983   -0.311899    0.521926  
H  4.27298    0.0961162  2.24565   -0.320573    0.226024   -0.487905  
H  1.83816    0.0112496  1.9588    -0.305176    0.117415    0.0943817 
H -1.76497   -2.45567    0.276171   0.0128506  -0.156146    0.167753  
H -4.24139   -2.78279    0.282645   0.0902092  -0.0139195  -0.0118016 
36
Energy=-232.9067186 Properties=species:S:1:pos:R:3:forces:R:3
C -2.28226   3.97586  -3.87851   0.152725   0.153996  -0.457731 
N -3.18011   3.43329  -2.90986  -0.712727   1.15774   -1.36604  
C -4.48175   4.03437  -2.76188  -0.240028  -0.436457   0.120035 
C -2.7671    2.45683  -2.05431  -0.322691  -1.36751    0.580952 
C -1.65961   2.68511  -1.2576    0.390322   0.526237   0.44305  
C -1.19248   1.75449  -0.365812  0.417548  -0.229649   0.394321 
C -1.87668   0.552966 -0.211907  1.08659   -0.404247  -1.14992  
C -1.30757  -0.514199  0.59194   0.623772  -1.16251    1.16255  
C -0.111157 -1.1633    0.594351 -1.89548    2.05912   -0.100696 
C  0.361469 -2.07534   1.60313   0.439797  -1.12757    1.26     
C  0.676076 -1.69946   2.93458  -0.205385  -0.39596   -0.190902 
C  1.12147  -2.64129   3.85666  -0.242928   0.0921072 -0.537075 
C  1.25481  -3.97629   3.42486   0.278576   0.410709   1.88687  
N  1.63333  -4.94739   4.43004  -0.242731  -0.158391   0.601467 
O  1.7848   -6.10213   4.07781   0.0865771  0.204975  -0.110803 
O  1.71703  -4.58413   5.59817   0.0534761 -0.0132363 -0.809566 
C  0.994068 -4.38718   2.14761  -0.0211278  0.0803707 -0.831939 
C  0.574321 -3.411     1.25294   0.254385  -0.411195  -0.224207 
C -2.98003   0.275256 -1.02734   0.143353   0.232017   0.0597428
C -3.42209   1.1949   -1.94648   0.179823   1.10042    0.0476722
H -2.26368   3.33817  -4.78002  -0.318413   0.389707  -0.170656 
H -1.29599   3.90332  -3.49364   1.15679    0.118791   0.369591 
H -2.45659   5.04062  -4.12956  -0.227837  -0.681382   0.11345  
H -4.82563   4.68433  -3.59614   0.53718   -0.692627   0.469627 
H -5.15551   3.1997   -2.60572  -0.691915   0.0698177 -0.170683 
H -4.48074   4.59922  -1.83228  -0.188584   0.508222   0.160388 
H -1.19254   3.66106  -1.26722   0.0746478 -0.0226393 -0.213255 
H -0.297374  1.95956   0.242735 -0.568754  -0.137926  -0.321023 
H -2.05084  -0.837577  1.31045   0.0714788 -0.330703   0.391545 
H  0.600394 -0.91122  -0.148255  0.580534   0.195416  -0.712461 
H  0.557117 -0.668395  3.23317  -0.031455  -0.0171528 -0.0253715
H  1.33769  -2.37127   4.90158  -0.0823216 -0.229202  -0.727953 
H  1.13871  -5.43316   1.84944  -0.113066   0.59378    0.187329 
H  0.452985 -3.723     0.229883 -0.281672   0.106947  -0.203378 
H -3.42808  -0.701123 -0.964418 -0.178952  -0.0832899  0.0293255
H -4.27456   1.00352  -2.58224   0.03849   -0.0987156  0.045752 
36
Energy=-232.873110453 Properties=species:S:1:pos:R:3:forces:R:3
C -5.49318  -0.985235   3.80476   -0.241565    -0.428351   0.598368  
N -4.18812  -1.51088    3.56054   -0.240547    -1.06579    0.0647914 
C -3.56139  -2.43157    4.4767    -0.67201      0.0820621  0.346708  
C -3.45008  -1.04224    2.5157     0.938674    -0.206502  -1.43978   
C -3.21232   0.316809   2.41642    0.00771232   0.522542   0.337604  
C -2.46983   0.859777   1.39983    0.760634     0.56455   -0.83504   
C -1.88831   0.0198908  0.455429  -0.275358    -0.80098   -0.012398  
C -1.12362   0.364616  -0.732104   2.08131      1.94335   -0.782859  
C  0.211124  0.621869  -0.802913  -2.1979      -0.467602   0.780579  
C  1.0037    1.01833   -1.93916    0.103158     0.749877  -1.98845   
C  1.39574   2.35807   -2.19296    0.188396    -0.468046  -0.103804  
C  2.08006   2.69406   -3.35678   -0.121393    -0.429147   0.262416  
C  2.36567   1.66408   -4.27548    0.650162     1.63639   -0.351331  
N  3.15779   2.02073   -5.43391    0.417052     0.620243  -0.274871  
O  3.87544   1.16237   -5.91204   -0.339197    -0.0599128  0.0885126 
O  3.12768   3.17643   -5.84253   -0.232075    -0.726109   0.448028  
C  1.98595   0.363534  -4.09501   -0.286189    -0.576153   0.314985  
C  1.28451   0.0754504 -2.93116   -0.0631516   -0.331029  -0.299524  
C -2.13791  -1.35654    0.506056  -0.444147     0.0832083  0.453108  
C -2.9138   -1.89245    1.50444   -0.324929     0.403026   1.00989   
H -6.20872  -1.82092    3.90136    0.152617     0.220392   0.468574  
H -5.81907  -0.468584   2.93702   -0.149352     0.657568  -0.856345  
H -5.56862  -0.277036   4.65324    0.0644044   -0.446225  -0.0279349 
H -3.13735  -3.36912    4.05495   -0.316967     0.746049  -0.0055566 
H -2.80941  -1.86043    5.00899    0.661814    -0.230647   0.238777  
H -4.3306   -2.67211    5.20722    0.027108    -0.406957   0.102662  
H -3.54437   0.971859   3.211     -0.256957    -0.0444996 -0.0861998 
H -2.31244   1.9484     1.33882   -0.0127954   -0.640709   0.0488973 
H -1.72138   0.591301  -1.60651   -0.025174    -0.189437  -0.194089  
H  0.799174  0.476058   0.0655633  0.383223    -0.101311   0.958333  
H  1.16539   3.12154   -1.46464   -0.000688056 -0.0263195 -0.00510527
H  2.4198    3.72262   -3.55218   -0.269898    -0.707117   0.0524624 
H  2.20652  -0.400114  -4.85138   -0.107813     0.431627   0.444965  
H  0.914311 -0.93072   -2.83483   -0.0353545   -0.158661   0.29463   
H -1.7654   -1.97239   -0.29394    0.141312    -0.178352   0.016973  
H -3.115    -2.9523     1.56564    0.0358782    0.0289774 -0.0679717 
36
Energy=-232.468190469 Properties=species:S:1:pos:R:3:forces:R:3
C -0.778345  -5.55412   0.448246  -0.239036  -0.867781    0.538966  
N -0.581104  -4.58275   1.47675   -0.0193682 -0.384116    0.608896  
C -0.351617  -4.9534    2.85267    0.653675  -0.533524   -0.377558  
C -0.808206  -3.26824   1.20017    0.384271   1.80235    -0.114659  
C -2.03585   -2.89161   0.685931  -0.695106  -0.0658942   0.0754541 
C -2.34041   -1.58721   0.393812  -0.48925    0.875548   -0.0663385 
C -1.40785   -0.591211  0.665465   1.55938   -0.198425   -1.57831   
C -1.5286     0.771252  0.146526  -0.501821   1.98956    -0.116499  
C -0.871098   1.54973  -0.755912  -0.467276  -2.29173     1.59751   
C -1.14341    2.90665  -1.15705   -0.975096   1.95352     0.480924  
C -0.454874   4.03143  -0.633783  -0.282224  -0.210678   -0.467111  
C -0.825656   5.32468  -0.988313  -0.203434  -0.313975   -0.285443  
C -1.90797    5.4809   -1.87749    0.85121    1.07071     0.479927  
N -2.21619    6.82655  -2.31399   -0.107123   1.28699     0.228036  
O -1.91256    7.12859  -3.45285   -0.177602  -0.420718    0.237964  
O -2.70808    7.61779  -1.51681    0.366104  -0.91985    -0.389216  
C -2.62404    4.43448  -2.3878    -0.11367   -0.496524   -0.109781  
C -2.23574    3.16147  -1.99      -0.324334  -0.145136   -0.0739738 
C -0.143133  -0.941295  1.15267   -0.124127  -0.420119   -0.178399  
C  0.171546  -2.25341   1.40824   -0.714724  -0.932751    0.306828  
H -0.32975   -6.50824   0.777082  -0.574514   0.199906   -0.0242088 
H -0.196181  -5.27465  -0.393835   0.506786   0.476311   -1.02258   
H -1.81963   -5.68774   0.0946534  0.229982  -0.145269    0.393343  
H -0.964604  -4.48455   3.65337    0.110461  -0.141174   -0.88259   
H -0.458826  -6.03207   2.85132   -0.212563  -0.198771    0.555333  
H  0.702592  -4.75528   3.03324    0.272966   0.142054    0.665836  
H -2.81953   -3.63153   0.590649   0.13472   -0.0906387  -0.194588  
H -3.32141   -1.32109  -0.0309331  0.569859  -0.120507    0.245383  
H -2.29607    1.24469   0.746645  -0.461115   0.605049   -0.297421  
H -0.0684475  1.12315  -1.29914    0.776667  -0.593689   -0.451642  
H  0.373674   3.87502   0.0410882 -0.0246372  0.00248489 -0.00924276
H -0.280339   6.20569  -0.616865  -0.415883  -0.593067   -0.194885  
H -3.47745    4.60564  -3.05585    0.497098  -0.160034    0.361241  
H -2.85504    2.34775  -2.32621    0.116013  -0.309787   -0.0606275 
H  0.596584  -0.166477  1.25512    0.107025   0.0668615   0.130229  
H  1.13953   -2.54545   1.78935   -0.0133188  0.0828076  -0.0107969 
36
Energy=-233.040083864 Properties=species:S:1:pos:R:3:forces:R:3
C -6.27248   1.64595    -2.05742    0.245567    0.714119   0.0329023  
N -5.93343   0.891937   -0.891817  -0.534825   -0.096      0.0956294  
C -6.90321   0.637854    0.145783  -0.146351   -0.733399  -0.711625   
C -4.6345    0.53163    -0.694443   1.28099    -1.20526    0.328915   
C -3.66513   1.51658    -0.634432   0.351201    0.679354   0.122916   
C -2.34028   1.23099    -0.427596   0.576499    0.290042   0.244187   
C -1.95069  -0.0883902  -0.220364   0.627368   -0.163608  -0.470798   
C -0.574939 -0.487863   -0.0319237  1.36661     0.291886  -0.0335761  
C  0.490846  0.297363    0.284717  -1.17869    -0.29524    0.356198   
C  1.82606  -0.103602    0.652829   1.11424    -0.593021  -0.3294     
C  2.60987   0.456749    1.69429   -0.0855332  -0.227814  -0.346701   
C  3.90335   0.00547119  1.93707   -0.397234   -0.139678  -0.370355   
C  4.41034  -1.01986     1.11361    0.731901    0.469556   1.52811    
N  5.71496  -1.53579     1.47119    0.792539   -0.810141  -0.218901   
O  6.67749  -0.797167    1.37944   -0.465303    0.0959237  0.177315   
O  5.80027  -2.71386     1.80041   -0.411401    0.818131  -0.264436   
C  3.71008  -1.57407     0.0788729 -0.453414   -0.152219  -0.406387   
C  2.43166  -1.07851    -0.143873   0.362833   -0.468777  -0.301402   
C -2.90041  -1.11283    -0.309775  -0.235573    0.249061  -0.241653   
C -4.2208   -0.825765   -0.55502   -0.439053    0.914182   0.170052   
H -5.41425   2.26       -2.38315   -0.209403   -0.615746  -0.215463   
H -6.99399   2.35934    -1.74662   -1.05281     0.850869   0.0974038  
H -6.7168    1.07832    -2.89857    0.47064    -0.12609    0.361377   
H -7.20382   1.47696     0.810777   0.398358   -0.180703  -0.591726   
H -7.75118   0.241816   -0.401128  -0.809937    0.0754629  0.335655   
H -6.51878  -0.185452    0.743774   0.0176082   0.140302   0.287773   
H -3.96409   2.55609    -0.661909  -0.0638844  -0.0124334 -0.240041   
H -1.58944   2.03669    -0.401824  -0.508436   -0.479567   0.0370405  
H -0.382259 -1.53747    -0.217604  -0.0293777  -0.123942   0.352815   
H  0.333849  1.3385      0.397427  -0.341917    0.902517   0.316114   
H  2.18784   1.23741     2.30982   -0.00786381 -0.0222925  0.0140479  
H  4.51135   0.407075    2.76203   -0.398416   -0.235487  -0.600302   
H  4.15635  -2.35174    -0.553571  -0.290228    0.424471   0.355666   
H  1.91831  -1.45736    -1.01085   -0.284183   -0.031875  -0.0103163  
H -2.55896  -2.13165    -0.25116   -0.0691415  -0.169971   0.138556   
H -4.97124  -1.6002     -0.622841   0.0766168  -0.032613   0.000411963
36
Energy=-233.261416174 Properties=species:S:1:pos:R:3:forces:R:3
C -0.502333   5.70781  -0.441948  -0.256532    0.095192     0.512098 
N -0.551143   4.68561  -1.4386     0.453271    0.141602    -0.714689 
C -0.707923   5.00019  -2.83845    0.90386     0.540026     0.205295 
C -0.593677   3.37593  -1.06585    0.684254   -1.57989     -0.0409292
C -1.61916    2.94354  -0.244379  -0.719112   -0.000896202  0.395762 
C -1.73339    1.63938   0.162621  -0.486708   -0.38692      0.236176 
C -0.819752   0.697539 -0.299645   0.217281   -0.580649     0.683046 
C -0.845313  -0.685589  0.117445  -0.31602    -0.59505      0.41226  
C -1.80755   -1.33965   0.823874   0.860679    0.273803    -0.844409 
C -1.84043   -2.75216   1.09464    0.363859   -0.780807    -0.276537 
C -1.00027   -3.67593   0.421017  -0.112629   -0.416472     0.392985 
C -1.06747   -5.03744   0.699314  -0.156323    0.586736     0.0555011
C -1.99849   -5.46866   1.66559    1.31971    -1.31184     -0.456502 
N -1.95689   -6.87392   2.01116   -0.574216   -0.415044     0.421564 
O -1.78178   -7.68421   1.12055    0.227016    0.296949    -0.0179106
O -2.14909   -7.19043   3.18009    0.0889365   0.490465    -0.598646 
C -2.85125   -4.62625   2.32234   -0.356771    0.737267     0.184829 
C -2.76747   -3.27819   1.99786   -0.557547   -0.147859     0.280417 
C  0.250425   1.1076   -1.10339   -0.00608937  0.422679     0.104163 
C  0.382899   2.42219  -1.4779    -0.757118    0.618958    -0.0521646
H -0.265987   5.28101   0.548853   0.398961    0.109926    -0.599908 
H -1.49207    6.07473  -0.332818  -1.25185     0.993468     0.304394 
H  0.142454   6.57605  -0.681877   0.0328106  -0.727065    -0.0124222
H -1.58568    4.60018  -3.39182    0.36513     0.116414     0.800254 
H -0.685901   6.08375  -2.85953   -0.324972    0.222228    -0.452276 
H  0.210732   4.67043  -3.31859    0.00222526 -0.173927    -0.661126 
H -2.41217    3.6309    0.0190427  0.181876    0.157328     0.162219 
H -2.55226    1.32933   0.831145   0.474797    0.240074    -0.484338 
H  0.0463133 -1.24272  -0.143118  -0.0535287  -0.0232945   -0.168769 
H -2.65265   -0.791795  1.15092   -0.660892    0.353052     0.310998 
H -0.294248  -3.31024  -0.309882  -0.0438557  -0.101152     0.0380155
H -0.399534  -5.76218   0.209278  -0.522889    0.444197     0.312873 
H -3.57927   -5.01105   3.04747    0.444477    0.239092    -0.389329 
H -3.49777   -2.63219   2.45397    0.0457155   0.310059     0.117595 
H  1.00208    0.381997 -1.36135    0.0886439  -0.0559159   -0.201221 
H  1.19797    2.75959  -2.10188    0.00355225 -0.0927397    0.0407301
36
Energy=-233.052029939 Properties=species:S:1:pos:R:3:forces:R:3
C  0.668399  -2.30769    4.92303    0.134758  -0.90663    -0.13903   
N -0.634931  -1.94843    4.45891   -0.0385832  0.726865    0.861435  
C -1.83334   -2.34325    5.15554    0.34303   -0.0291996  -0.00642175
C -0.731808  -1.28965    3.27037   -0.616898   1.38677    -0.949403  
C -0.192623  -1.86771    2.13523    0.242291  -0.577911   -0.286134  
C -0.261447  -1.26968    0.903498  -0.157826   0.0917682  -0.935962  
C -0.937753  -0.0614677  0.768145   0.211052   0.339543    0.175425  
C -1.07506    0.70097   -0.454005   0.0592871 -0.298011   -2.09367   
C -1.38664    0.215053  -1.6867     0.103171   0.642371    2.22023   
C -1.62691    0.995684  -2.87216   -0.362284   1.05692    -1.35402   
C -2.68176    1.93524   -3.00451    0.48607   -0.0315512  -0.154776  
C -2.84916    2.66077   -4.17977    0.321269  -0.372383    0.133868  
C -1.94257    2.42882   -5.23369   -1.06581    1.48709    -0.0259201 
N -2.07961    3.28457   -6.39337    0.379939   0.0646002  -0.916876  
O -3.1913     3.46181   -6.85507    0.106022  -0.00329734  0.444622  
O -1.06204    3.75402   -6.89104   -0.496563  -0.460578    0.574586  
C -0.927714   1.51545   -5.17046    0.386005  -0.496756    0.224399  
C -0.810333   0.795937  -3.98806    0.135261  -0.306129   -0.379755  
C -1.46418    0.568028   1.90219    0.387027  -0.239893    0.279567  
C -1.35986   -0.016141   3.14067    0.164962  -1.00496     0.204842  
H  0.994642  -3.23297    4.41594    0.448191   0.306126   -0.135922  
H  0.552346  -2.59901    5.93683    0.0131061 -0.149696    1.19527   
H  1.45134   -1.52446    4.89665   -0.651065  -0.256859   -0.414607  
H -2.00371   -1.87513    6.14979    0.201377  -0.104903   -0.53832   
H -2.65361   -2.14135    4.47627   -0.275654   0.226219    0.178882  
H -1.7886    -3.42492    5.26137   -0.136408  -0.29116     0.383594  
H  0.221198  -2.86566    2.19478    0.21331    0.119419    0.135113  
H  0.192788  -1.74759    0.0209646 -0.324928   0.2773      0.498795  
H -0.809141   1.7487    -0.384521  -0.344821   0.118769    0.0971219 
H -1.57739   -0.821784  -1.78619   -0.0507112 -0.907563   -0.0820796 
H -3.35508    2.09197   -2.17476    0.0501332  0.00236129  0.00943419
H -3.64215    3.41675   -4.28549    0.508513  -0.555902    0.0134687 
H -0.262565   1.34901   -6.02707   -0.341757   0.116548    0.520418  
H -0.0648279  0.0195637 -3.97492    0.198573  -0.0713022   0.272756  
H -1.88923    1.55019    1.78947   -0.210791   0.0742197   0.0478321 
H -1.76341    0.449484   4.02828   -0.0192472  0.0277984  -0.0587649 
36
Energy=-232.742095743 Properties=species:S:1:pos:R:3:forces:R:3
C  1.03877   1.05987   -5.1886    0.75295     0.811534   -0.645762  
N  0.503892  1.91438   -4.17636  -0.155114    0.366039    0.683564  
C  0.488227  3.35337   -4.28493  -0.154234   -0.0933411  -1.06568   
C  0.150891  1.37023   -2.97832  -1.04699    -0.402922    1.23647   
C  1.08623   0.636116  -2.27148   0.611175   -0.197581    0.345845  
C  0.807091  0.0684077 -1.0552    0.0494536  -0.533316    1.05155   
C -0.442171  0.271586  -0.477667 -2.21309    -0.359633    0.145671  
C -1.046    -0.408602   0.673312  1.01412    -0.0193173   1.51674   
C -2.16351  -0.170185   1.41295   1.58378    -0.346653   -2.03478   
C -2.61126  -0.915219   2.56132  -0.519917   -1.09499     1.40076   
C -3.34731  -2.1268     2.50372   0.298816    0.234854    0.296656  
C -3.7358   -2.78287    3.66747   0.294101    0.432523   -0.192235  
C -3.38009  -2.20361    4.90212  -0.851131   -1.68387     0.00980275
N -3.71773  -2.95254    6.09449  -0.0539825  -0.690888    0.16022   
O -3.19297  -2.61908    7.14037  -0.13684     0.168118   -0.182877  
O -4.45684  -3.92567    5.99325   0.359017    0.749101   -0.129402  
C -2.69814  -1.02449    5.01525   0.234653    0.717436   -0.21934   
C -2.34991  -0.390332   3.82944  -0.00232792  0.297102    0.372247  
C -1.42344   0.979369  -1.18165   0.388132    0.414187   -0.941792  
C -1.15191   1.51429   -2.41701   0.851231    0.336282   -0.377597  
H  1.32349   1.68357   -6.05441   0.356698   -0.240083    0.434307  
H  0.251723  0.452078  -5.55909  -0.900653   -0.918646   -0.323946  
H  1.8583    0.380588  -4.88187  -0.155421    0.611351   -0.0264512 
H  0.30032   3.96245   -3.37366   0.212761   -1.00772    -0.483053  
H  1.4389    3.60481   -4.74101   0.366951    0.607561    0.140408  
H -0.271451  3.56769   -5.03337  -0.378314    0.707563   -0.0997889 
H  2.1016    0.576777  -2.64055  -0.0883775  -0.147472   -0.149405  
H  1.5684   -0.525182  -0.524478 -0.414084    0.373685   -0.252251  
H -0.318595 -1.10092    1.07935  -0.198404   -0.498655    0.284661  
H -2.85027   0.558228   1.06787  -0.600727    0.707907   -0.124214  
H -3.59831  -2.54564    1.54041   0.0467962   0.00401565  0.00659451
H -4.27813  -3.74026    3.63883   0.328807    0.684018    0.0782589 
H -2.46693  -0.597107   5.99902  -0.111089   -0.261095   -0.564955  
H -1.88948   0.578002   3.92453   0.275171    0.103167   -0.211295  
H -2.41308   1.03334   -0.762465 -0.0294522   0.191388   -0.165341  
H -1.89255   2.06848   -2.97543  -0.0144733  -0.0216387   0.0264148 
36
Energy=-233.03499354 Properties=species:S:1:pos:R:3:forces:R:3
C -0.181333 -3.33864   -4.46667   0.0415587   -0.378745   -0.325494   
N -1.14041  -2.2946    -4.29658   0.210338     0.140589   -1.3411     
C -1.81329  -1.76288   -5.4564   -0.730465    -0.467798    0.348352   
C -1.29065  -1.68531   -3.08737  -0.797547     0.510984    1.2188     
C -0.187792 -1.10929   -2.48297   0.734238     0.389271    0.124392   
C -0.264401 -0.469673  -1.27277   0.335354     0.342056    0.309428   
C -1.49874  -0.345954  -0.643027  0.307373    -0.433102    0.821948   
C -1.62748   0.259549   0.663024  0.331647     0.713116    1.04349    
C -0.662564  0.729864   1.49997  -1.28006     -0.390082   -1.90161    
C -0.871789  1.50319    2.6964   -0.354781     0.902996    1.55099    
C -1.29885   2.85611    2.71186  -0.0400688   -0.435036    0.243319   
C -1.48472   3.53306    3.91305  -0.0214192   -0.564278   -0.102464   
C -1.23048   2.83478    5.11064  -0.810501     1.68867    -0.0796771  
N -1.52677   3.54351    6.33804  -0.579167     0.0943537   0.777089   
O -0.707253  3.50984    7.23675  -0.0128409   -0.133292   -0.369181   
O -2.61887   4.09088    6.44394   0.795687    -0.276428   -0.492928   
C -0.789713  1.54167    5.15262   0.461776    -0.446798   -0.138408   
C -0.594727  0.910313   3.93076   0.274917    -0.17057     0.294145   
C -2.6284   -0.947785  -1.20967   0.274112    -0.11503    -0.146143   
C -2.54022  -1.62057   -2.40364   0.748901     0.0957642  -0.770488   
H -0.665035 -4.32148   -4.32605   0.00771894   0.0426892  -0.545803   
H  0.519007 -3.28221   -3.6714    0.865938     0.0961677   0.759295   
H  0.394606 -3.29346   -5.41187  -0.586831     0.00322453  0.295633   
H -1.19157  -1.42488   -6.31426  -0.0340075   -0.336854    0.736301   
H -2.48377  -2.5646    -5.74401  -0.321931    -0.105386   -0.960161   
H -2.44721  -0.946414  -5.11766   0.11124      0.228634   -0.132996   
H  0.753167 -1.07977   -3.01629   0.0329154   -0.249133    0.00757644 
H  0.635628 -0.0355565 -0.808998 -0.567148    -0.208683   -0.382386   
H -2.65291   0.307421   1.0087   -0.0649568    0.237539    0.0725594  
H  0.350605  0.624264   1.21074   0.8705      -0.125686   -0.177203   
H -1.48985   3.35918    1.77546   0.000213573 -0.0365253   0.00500922 
H -1.84735   4.57189    3.94206   0.284415    -0.700995    0.000941521
H -0.578381  1.04704    6.10896  -0.133563     0.259459   -0.551085   
H -0.167007 -0.0768077  3.96757  -0.134406    -0.271272   -0.20409    
H -3.54936  -0.929631  -0.653323 -0.207793     0.0664923  -0.059105   
H -3.40018  -2.08792   -2.86144  -0.0113599    0.0336881   0.0710525  
36
Energy=-233.788170465 Properties=species:S:1:pos:R:3:forces:R:3
C -4.00487  -2.10617     1.22262   -0.332003    0.48767    0.0569454
N -3.31202  -0.928527    1.66301   -0.622363    0.055545   0.567811 
C -3.92891  -0.0389532   2.6347     0.45157    -0.27516   -0.185548 
C -2.0178   -0.709564    1.29076    0.828009    0.351006   0.0093301
C -1.6464   -0.673574   -0.0645513 -0.387945   -0.217212   0.197498 
C -0.374359 -0.394361   -0.469772   0.694973    0.0217828  0.662273 
C  0.649847 -0.165102    0.482332  -0.419076    0.206287  -0.384157 
C  2.02566   0.132868    0.171707  -0.423605   -0.120197  -0.193623 
C  2.54145   0.222788   -1.06949   -0.535691   -0.25675   -0.354154 
C  3.90573   0.50433    -1.38632    0.34332     0.3138     0.2069   
C  4.90467   0.578236   -0.406575   0.246047    0.0764811  0.144455 
C  6.18666   0.996789   -0.715861  -0.301522   -0.225597   0.776098 
C  6.51399   1.30495    -2.02368   -0.281939    0.0161779 -0.507248 
N  7.83972   1.75045    -2.31655   -0.109773   -0.421046   0.385827 
O  8.58424   1.92974    -1.36482   -0.0195359   0.128456  -0.385602 
O  8.14788   1.87264    -3.48271    0.184267    0.200972  -0.176755 
C  5.55072   1.15582    -3.04383    0.653848   -0.0204332  0.857004 
C  4.28067   0.785571   -2.70497   -0.381475   -0.136828  -0.502107 
C  0.257563 -0.183405    1.82598    0.588656    0.0625758  0.121936 
C -1.01322  -0.436525    2.24521   -0.626367   -0.275842  -0.93224  
H -4.16804  -2.7853      2.06167   -0.204968   -0.0382365  0.114945 
H -3.3826   -2.6107      0.511923   0.242407   -0.307833  -0.449477 
H -4.96077  -1.84966     0.750947  -0.00548573 -0.100996   0.105103 
H -4.52038  -0.534017    3.41085    0.385939   -0.217557  -0.0420586
H -3.12608   0.569781    3.0496    -0.25418    -0.058436   0.292823 
H -4.60043   0.635989    2.12446   -0.40006     0.294675  -0.333556 
H -2.38156  -0.842047   -0.834312  -0.247708   -0.0674433  0.0729599
H -0.209789 -0.351814   -1.52466    0.355507    0.0436633 -0.300942 
H  2.65104   0.302193    1.03296    0.0714246  -0.0118474  0.0702604
H  1.87384   0.0921735  -1.92948    0.304193    0.0375482  0.340216 
H  4.66245   0.30878     0.614027   0.130483    0.0782745 -0.133928 
H  6.93392   1.0746      0.0772422 -0.206402    0.0114142 -0.396453 
H  5.83023   1.30362    -4.05932    0.175997    0.239812  -0.463469 
H  3.54623   0.700866   -3.50047    0.0123724  -0.0103424  0.171157 
H  1.0028   -0.00312472  2.58326    0.217155    0.010666   0.0724027
H -1.23585  -0.519945    3.28229   -0.126069    0.12495    0.515372 
36
Energy=-232.991388702 Properties=species:S:1:pos:R:3:forces:R:3
C  4.05267  -0.269903   5.07124  -0.0374059  0.207826   -0.182986 
N  4.27988   0.335917   3.78964   0.164185   0.658484    0.354403 
C  5.48653   1.11384    3.5515   -0.0693903 -1.05621    -0.278879 
C  3.42718   0.0830882  2.75499  -0.511131  -0.0439438  -1.07947  
C  2.05116   0.349048   2.86422   0.521203  -0.153559    0.443249 
C  1.18388   0.166875   1.82744   0.263671  -0.429977   -1.15712  
C  1.64169  -0.346201   0.588402  0.173987   1.33977     0.718545 
C  0.86538  -0.430143  -0.635668 -1.27647   -0.18893    -0.272141 
C -0.122101  0.37781   -1.06785   1.11543    1.1556      1.41582  
C -0.960863  0.34353   -2.24144  -0.319255  -1.60294    -1.1601   
C -2.0319   -0.559588  -2.21864   0.056394  -0.0104133  -0.0661624
C -2.72736  -0.880627  -3.37085  -0.480867  -0.0859271   0.313429 
C -2.39959  -0.268016  -4.56658   0.424474   0.821058    0.347796 
N -3.13791  -0.604169  -5.74324   0.229472  -0.587471   -0.583273 
O -2.48965  -1.08058   -6.6625   -0.33626    0.400406    0.193842 
O -4.34138  -0.457978  -5.73376   0.200632   0.00651278  0.0408923
C -1.38256   0.709386  -4.60069  -1.10756   -0.949326    0.037216 
C -0.681139  0.973857  -3.45919   0.607331   0.48061     0.660194 
C  3.01762  -0.584756   0.490735 -0.417065  -0.41025    -0.601308 
C  3.89963  -0.38478    1.50895  -0.555699   0.281964    1.18044  
H  3.0925   -0.789233   5.08575   0.230887  -0.0538173  -0.149299 
H  4.00653   0.519548   5.79338   0.0472684  0.411113    0.890653 
H  4.86126  -0.960249   5.33889  -0.0559446 -0.0426298  -0.0491814
H  5.72666   1.88628    4.2884   -0.302025  -0.462387    0.255652 
H  6.28128   0.375353   3.45028   0.740663   0.286008    0.242303 
H  5.40484   1.61681    2.59904  -0.207882   0.122161   -0.281371 
H  1.6441    0.738975   3.78271   0.153672   0.00758661  0.222739 
H  0.166088  0.439126   2.00533  -0.489077  -0.0418262  -0.28956  
H  1.10439  -1.33179   -1.17553  -0.0442287 -0.0723817  -0.51194  
H -0.314242  1.3124    -0.527516  0.245489  -0.24201     0.314313 
H -2.31316  -1.01955   -1.27937   0.120023  -0.0509372  -0.123599 
H -3.53653  -1.61319   -3.32514   0.275642   0.284236   -0.11304  
H -1.1955    1.24524   -5.50016   0.175815   0.145648   -0.489454 
H  0.11509   1.71058   -3.51068  -0.0419487 -0.138674    0.116759 
H  3.41038  -0.965206  -0.437887 -0.0340904 -0.0629519  -0.245787 
H  4.92139  -0.662341   1.40397   0.540064   0.0775715  -0.113568 
36
Energy=-232.454250265 Properties=species:S:1:pos:R:3:forces:R:3
C  5.42285    3.84847  -0.332413  -0.303045   0.21274    0.337174 
N  4.00082    4.03194  -0.258579  -0.784105   0.211878  -0.110228 
C  3.35502    5.3076   -0.532455   1.08928   -0.0869107 -0.433791 
C  3.19203    2.95372  -0.0468638 -0.900566  -0.978183   0.265278 
C  3.35991    2.12765   1.07809    0.165114   0.620743  -0.438012 
C  2.52884    1.08111   1.35072   -1.44755   -1.10664   -0.719487 
C  1.46747    0.757002  0.469531   0.490449   0.45084   -1.82718  
C  0.473007  -0.337282  0.275      1.06167   -0.795006   2.26984  
C  0.513258  -1.51813  -0.37204    1.29206    2.10141    1.45843  
C -0.424982  -2.55163  -0.004377  -0.741879  -1.2524    -1.08134  
C -0.553749  -3.25542   1.20034    0.415596   0.609986  -0.0815046
C -1.35071   -4.38256   1.29384    0.223787   0.288627   0.478024 
C -2.07779   -4.80514   0.195985  -0.106637   0.563912  -0.276615 
N -2.90337   -5.96405   0.331331   0.247232  -0.273242  -0.783447 
O -3.40235   -6.39445  -0.697272  -0.117267   0.0266393  0.457869 
O -2.99492   -6.47809   1.4255    -0.195888   0.0118315 -0.0511104
C -2.03387   -4.06471  -1.00429   -0.206669  -0.628164   1.01118  
C -1.20396   -2.98311  -1.08396   -0.143648  -0.0421843 -0.401111 
C  1.30206    1.60297  -0.633461  -0.0185742  0.0516083 -0.0774322
C  2.10852    2.66604  -0.905907   1.09246    0.342924   0.782042 
H  5.83039    3.66012   0.662716   0.199099  -0.1716     0.039044 
H  5.84505    4.76593  -0.688611   0.400459   0.467841  -0.281404 
H  5.69548    3.03429  -1.01417   -0.099755   0.0586687  0.13468  
H  2.26132    5.31426  -0.565874   0.431286  -0.436535   0.455196 
H  3.7525     6.01826   0.191577  -0.34296    0.265916   0.192286 
H  3.6912     5.63311  -1.50603    0.0590543  0.442353  -0.621892 
H  4.15096    2.32362   1.78322    0.122793   0.136863  -0.060079 
H  2.72145    0.543591  2.25386   -0.161722  -0.532082   0.244256 
H -0.294278  -0.145385  1.00711   -0.723935  -0.469764   0.0769522
H  1.33122   -1.70595  -1.07773   -0.542799  -0.170098   0.247456 
H -0.0107003 -2.91148   2.07195    0.0517448 -0.0608675 -0.0997782
H -1.40411   -4.92758   2.23913   -0.0373274  0.14241   -0.420164 
H -2.66427   -4.33776  -1.81622   -0.265441  -0.294972  -0.404111 
H -1.1641    -2.44077  -2.02401    0.0803235 -0.0314368  0.181707 
H  0.500035   1.39933  -1.32385   -0.124946  -0.109621  -0.108629 
H  1.98603    3.22387  -1.80361   -0.157692   0.432523  -0.354105 
36
Energy=-231.869776264 Properties=species:S:1:pos:R:3:forces:R:3
C  5.64982    -0.955007  -3.62557  -0.0678111  -0.329353     0.189122   
N  5.451      -0.915791  -2.20423   0.564744    0.28492      0.334699   
C  6.5608     -0.795626  -1.27097  -0.180837   -0.150799    -0.641256   
C  4.18475    -0.831948  -1.70313  -0.932853    0.12196      0.647397   
C  3.20733    -1.78746   -2.03136   0.535144    0.367311    -0.160061   
C  1.95242    -1.76691   -1.49748  -1.39917     0.865852     1.1547     
C  1.56756    -0.736318  -0.604264  1.06455     2.55248      2.14851    
C  0.442629   -0.247475   0.29831  -0.98029    -3.14073     -2.14384    
C  0.00938158  0.827373   0.985103  0.643028    0.428509    -1.98547    
C -1.40994     0.99845    1.31487   0.596535   -0.267267     1.57212    
C -2.16413     2.17757    1.25069   0.629507    0.00722892  -0.160244   
C -3.32528     2.33029    1.9874   -0.120129    0.2405      -0.513527   
C -3.78715     1.28737    2.76938   0.303564   -0.684029    -0.421345   
N -4.99549     1.4611     3.51262   0.102485    0.204028     0.784166   
O -4.91018     1.28777    4.71882  -0.245953   -0.16421     -0.41863    
O -5.99128     1.82288    2.92327   0.13055    -0.0453       0.024295   
C -3.09369     0.058672   2.78441  -0.727993    1.05067     -0.0997476  
C -1.92594    -0.0501027  2.08479  -0.0996826  -0.541952    -0.111605   
C  2.55972     0.193668  -0.272059  1.05012     0.290311    -0.419493   
C  3.82401     0.172255  -0.777843  0.367485   -0.740052    -0.834535   
H  5.54674    -1.97867   -3.99071  -0.123749   -0.0943858   -0.278003   
H  6.65561    -0.641019  -3.81697   0.544387    0.258374    -0.311973   
H  4.95532    -0.291912  -4.15473   0.0617526  -0.160489     0.137165   
H  6.76976     0.217435  -0.914053 -0.269399   -0.00519608   0.109449   
H  6.374      -1.49296   -0.454839  0.00639922  0.282686     0.255257   
H  7.457      -1.13309   -1.77074   0.297237   -0.13771     -0.206906   
H  3.44082    -2.59398   -2.70693   0.161261    0.0289622   -0.100299   
H  1.30091    -2.56415   -1.78314  -0.570793   -0.195802     0.0439651  
H -0.20101    -1.10144    0.164118 -1.5134      0.0359882    0.56597    
H  0.666344    1.70144    1.06732  -0.513299   -0.11323      0.0245028  
H -1.82384     2.98663    0.616247  0.0505703   0.00669294   0.162492   
H -3.87287     3.27443    1.9402    0.147777   -0.397553     0.0491801  
H -3.50034    -0.770445   3.31203  -0.163376   -0.339079     0.42198    
H -1.39275    -0.995178   2.1289    0.00662684  0.230289     0.000187741
H  2.31308     0.988391   0.41273   0.17247     0.000780925 -0.0716388  
H  4.51115     0.953139  -0.553996  0.472548    0.249593     0.25342    
36
Energy=-232.922852958 Properties=species:S:1:pos:R:3:forces:R:3
C  7.02954  -0.568882    0.569328    0.0721606  0.188177   -0.261801 
N  6.0774    0.199874   -0.181259    0.471879   0.444697   -1.09051  
C  6.49149   1.14943    -1.20352     0.531696  -0.481934    0.439806 
C  4.74132  -0.0482834  -0.0594694  -1.22223   -0.120039    0.0363547
C  4.10184   0.00670232  1.19118     0.743433  -0.200765   -0.343387 
C  2.75779  -0.173794    1.3368     -1.21141   -0.296793   -0.986919 
C  1.94591  -0.469465    0.213646    0.766847   1.99347    -0.155123 
C  0.478306 -0.428825    0.0778385  -0.0466445 -0.565722    1.10532  
C -0.452115  0.53976     0.181985    2.03431   -0.75071    -0.48739  
C -1.85049   0.217885    0.164497   -1.04582    0.549917   -0.198979 
C -2.4959   -0.755429   -0.60968     0.427528  -0.0210475   0.0645547
C -3.8762   -0.837039   -0.659071    0.255243  -0.355309   -0.338929 
C -4.64485   0.0226634   0.104206    0.37068    0.487488    0.497546 
N -6.06913  -0.0683256   0.0333019  -0.0806396 -0.346624   -0.362032 
O -6.54331  -0.35498    -1.05538     0.0441737  0.117495    0.441651 
O -6.70188   0.0951797   1.05444    -0.0617868  0.203699   -0.0380756
C -4.01926   0.954866    0.958876   -0.528773  -0.978881   -0.550065 
C -2.65666   1.04574     0.953945    0.0915405  0.395859    0.282297 
C  2.59573  -0.498868   -1.0259     -0.516145  -0.355375   -0.0608861
C  3.93244  -0.29663    -1.19029     0.746872  -0.0753665   1.1907   
H  6.86035  -1.63765     0.424591    0.135456  -0.139204   -0.124021 
H  6.87639  -0.35281     1.60697     0.214914   0.0352052   0.871198 
H  8.05717  -0.306585    0.291471   -0.335083  -0.0912434   0.0299406
H  5.99333   1.06152    -2.17381    -0.197764   0.0328674   0.394072 
H  6.39304   2.14648    -0.775221   -0.228746   0.304241   -0.305119 
H  7.54422   0.991007   -1.38648     0.404268  -0.0151909  -0.149063 
H  4.66761   0.225774    2.08185     0.216742  -0.0137726  -0.0104076
H  2.36846  -0.070173    2.32643    -0.52452   -0.0440524   0.248138 
H  0.180256 -1.46147    -0.00185666 -0.761043  -0.263595   -0.145109 
H -0.124243  1.5856      0.214568   -0.36125   -0.452424    0.335047 
H -1.89877  -1.45139    -1.18586    -0.0709791  0.118397   -0.0273722
H -4.34895  -1.58659    -1.29794     0.0849236  0.339544    0.258532 
H -4.60983   1.55032     1.61298    -0.378327   0.361704    0.201426 
H -2.194     1.78664     1.59925     0.0287097 -0.114863   -0.158159 
H  2.01397  -0.709455   -1.90826    -0.228588  -0.00444658 -0.112979 
H  4.38528  -0.413405   -2.14598     0.158365   0.114593   -0.490252 
36
Energy=-233.021740169 Properties=species:S:1:pos:R:3:forces:R:3
C -2.65921   -3.66564   1.99597    0.138619  -0.272747  -0.176198 
N -1.58066   -3.86294   1.06922    0.533773  -0.239356  -0.790342 
C -1.37135   -5.12957   0.382614  -1.11902    0.192539   0.352863 
C -0.786557  -2.81416   0.707314   0.744785   0.825643  -0.405201 
C -0.0892225 -2.06323   1.66956   -0.432999  -0.442247  -0.0419806
C  0.760989  -1.05049   1.33526    0.139638   0.739094  -1.14896  
C  0.945347  -0.684346 -0.0212102 -0.915393  -0.335451   0.209214 
C  1.68782    0.438145 -0.561596   0.479326   0.191589   1.14595  
C  1.87215    1.62461   0.0491517  0.561197  -2.0826     0.579151 
C  2.93543    2.5008   -0.421664  -0.432736   1.77589   -0.0134032
C  4.22032    2.71592   0.0941389 -0.454068  -0.490223   0.222396 
C  4.96245    3.8277   -0.262937   0.263825  -0.483583   0.256611 
C  4.45647    4.72703  -1.18364   -0.580039  -0.167939  -0.211413 
N  5.23515    5.87606  -1.52304    0.355986  -0.280116  -0.0371436
O  6.33228    5.97626  -0.99528   -0.401928   0.231813  -0.227624 
O  4.77725    6.64234  -2.34337    0.0676273  0.213085   0.032627 
C  3.20191    4.48866  -1.78372    1.17231    0.152801   0.302756 
C  2.4701     3.40883  -1.3795    -0.175389   0.0236316 -0.471536 
C  0.260135  -1.45657  -0.9666     0.357936   0.234068  -0.28947  
C -0.573051  -2.48618  -0.64973   -0.147722  -0.22608    1.23537  
H -2.94191   -2.61206   2.03941   -0.0062788 -0.119394  -0.215828 
H -2.30471   -3.94766   2.96635   -0.109254  -0.301474   1.02034  
H -3.52795   -4.28086   1.73364    0.145473   0.157518  -0.05375  
H -0.487779  -5.21176  -0.257622  -0.0269951  0.432776   0.643477 
H -1.40115   -5.90244   1.1501     0.339205  -0.257808  -0.0621996
H -2.22666   -5.29177  -0.25688   -0.487863  -0.386456  -0.520227 
H -0.190824  -2.2939    2.71734   -0.172247  -0.180019   0.05625  
H  1.27162   -0.572095  2.14276    0.346184   0.466969   0.0621618
H  2.21914    0.207124 -1.47037    0.0402044  0.178     -0.221999 
H  1.35547    1.81645   0.997088   0.394025   0.121454  -0.41615  
H  4.63449    1.99902   0.792293  -0.0849563  0.105625   0.0403285
H  5.94795    3.98314   0.182145  -0.386841   0.0288491 -0.225159 
H  2.85683    5.13068  -2.55826   -0.169726   0.479191  -0.269656 
H  1.49572    3.25583  -1.83399    0.118819  -0.0480294  0.168838 
H  0.380253  -1.21941  -2.01095    0.0450818  0.157836  -0.159431 
H -1.132     -2.98412  -1.40583   -0.140565  -0.394845  -0.370662 
36
Energy=-233.035595863 Properties=species:S:1:pos:R:3:forces:R:3
C -2.76258    3.69861   2.26448   -0.418657   -0.254724   -0.324921 
N -2.26628    3.35119   0.962908  -0.448463    0.00877503 -0.474958 
C -2.75128    4.00433  -0.243319  -0.0353156  -0.17216     0.694209 
C -1.20993    2.49531   0.848292   0.974742   -0.664328   -0.311601 
C -1.24806    1.21146   1.41957   -0.31029     0.677038    0.113174 
C -0.235091   0.31068   1.26875    1.19975     0.120724   -0.700988 
C  0.935107   0.658042  0.549002  -1.66209    -0.226745   -0.626681 
C  1.99837   -0.240187  0.104729  -0.0544761  -0.740183    0.772031 
C  1.94981   -1.45194  -0.481765  -0.630711    2.52869    -0.244124 
C  3.19807   -2.12156  -0.807272   0.158429   -1.63576    -0.173675 
C  3.94668   -2.11203  -1.99165   -0.533912    0.39869     0.155634 
C  4.92501   -3.06031  -2.23244    0.00552732  0.510699   -0.317692 
C  5.21243   -4.01279  -1.27188   -0.371315    0.106595    0.496411 
N  6.2153    -4.99073  -1.55421    0.345428    0.323152   -0.048963 
O  6.90985   -4.80423  -2.54167   -0.243346   -0.316239    0.347304 
O  6.33991   -5.90703  -0.770186   0.0745969  -0.17148    -0.0940058
C  4.53368   -3.99176  -0.0350769  0.75045     0.00254808 -0.995908 
C  3.54096   -3.07423   0.158829   0.0124791  -0.0121242   0.44011  
C  0.946523   1.93207  -0.0309386  0.741244   -0.312595    0.0837707
C -0.0672108  2.83338   0.0902587 -0.983355   -0.30685     0.914382 
H -3.85201    3.76476   2.23996   -0.109193   -0.138817    0.128944 
H -2.38314    4.66925   2.51094    0.253733    0.812896    0.533725 
H -2.44345    2.97924   3.02782   -0.0886753   0.163008   -0.360272 
H -2.22379    4.92042  -0.525933   0.241689   -0.12822    -0.0249618
H -2.74455    3.25937  -1.03845    0.245628    0.217281   -0.162545 
H -3.78288    4.2834   -0.0859731 -0.407062    0.09821     0.140957 
H -2.11115    0.891167  1.9798    -0.184857    0.164164    0.0614342
H -0.384317  -0.65109   1.70966    0.313842   -0.480608    0.058999 
H  2.93953    0.162205  0.442133   0.569929   -0.127934   -0.308719 
H  0.987249  -1.81821  -0.858156   0.573501   -0.139116    0.219618 
H  3.74721   -1.34986  -2.73475   -0.0722788  -0.119573    0.0112626
H  5.46852   -3.04488  -3.17998   -0.169169   -0.102821    0.399523 
H  4.82068   -4.66576   0.735985   0.108233   -0.482105    0.282511 
H  3.01218   -3.08978   1.10728   -0.00734876  0.0730353  -0.193275 
H  1.81291    2.23346  -0.596516   0.220577   -0.0681167  -0.117107 
H  0.0319765  3.8174   -0.302073  -0.0592581   0.394996   -0.373604 
36
Energy=-233.0694897 Properties=species:S:1:pos:R:3:forces:R:3
C  0.548678  -2.28855  -5.32693  -0.124402   0.477858    0.0507593
N -0.29035   -1.68873  -4.32817  -0.720685  -0.209348    0.474796 
C -1.72848   -1.53736  -4.49422   0.528265  -0.53802    -0.713242 
C  0.236273  -1.36368  -3.11222   0.335464   0.430636    1.16394  
C  1.34482   -0.505951 -3.00491  -0.282488  -0.517108   -0.518364 
C  1.85438   -0.112117 -1.80263  -0.418906  -0.291936    1.3167   
C  1.2979    -0.595627 -0.59242  -0.777209   1.14316    -1.14041  
C  1.56724   -0.110845  0.759204  0.814377   0.124976   -0.190492 
C  1.65763    1.1396    1.25205  -1.06574   -1.73274    -1.21573  
C  2.04284    1.33039   2.62776   0.220089   1.21084     0.804082 
C  1.43296    0.852381  3.79516  -0.122654  -0.22194    -0.511749 
C  1.80377    1.3189    5.04383  -0.387518  -0.525808   -0.109607 
C  2.82893    2.23999   5.15856   0.333089  -0.138333   -0.429373 
N  3.19484    2.68813   6.46556   0.1762     0.777032   -0.420429 
O  4.12669    3.4756    6.52722  -0.161094  -0.313936    0.276237 
O  2.52135    2.32135   7.40455   0.182022  -0.0611803   0.12793  
C  3.51815    2.67273   4.00594  -0.438778  -0.463536    1.00137  
C  3.10193    2.23203   2.78221   0.283599   0.300559   -0.196208 
C  0.181668  -1.43104  -0.717836  0.337264  -0.144093    0.681715 
C -0.353469  -1.81354  -1.91033   0.818518   0.306428   -1.04377  
H  1.15788   -1.52479  -5.81415   0.265125  -0.0483154  -0.0987838
H -0.0937683 -2.71519  -6.06996  -0.248089  -0.379116   -0.508655 
H  1.18888   -3.07301  -4.90647  -0.06841    0.188122    0.0103335
H -2.33482   -1.60162  -3.58561   0.538606   0.296625   -0.0935913
H -1.88974   -0.605739 -5.03581  -0.367406   0.283102    0.180219 
H -2.06293   -2.33578  -5.14035  -0.330653  -0.364777   -0.301539 
H  1.8117    -0.107615 -3.89076  -0.0611696 -0.113103   -0.212836 
H  2.67257    0.57433  -1.83472   0.347987   0.244796    0.393853 
H  1.83514   -0.956301  1.37155  -0.0225926 -0.00712332  0.64178  
H  1.33474    1.97902   0.624785  0.530809  -0.202945    0.422373 
H  0.650348   0.108195  3.7138   -0.0109079  0.128434   -0.0198942
H  1.28616    0.94983   5.93228   0.25755    0.21876    -0.290615 
H  4.36506    3.30842   4.10496   0.334099   0.425383    0.135568 
H  3.62809    2.59591   1.90463  -0.167135  -0.0923039   0.0653681
H -0.279831  -1.81299   0.177979 -0.024473   0.00791536  0.256979 
H -1.15096   -2.51693  -1.94638  -0.50275   -0.198975    0.0112896
36
Energy=-232.102924434 Properties=species:S:1:pos:R:3:forces:R:3
C  0.134773  -3.9704    4.19688   0.238791    0.421238   0.662315 
N  1.22272   -3.19177   3.67611   0.605731    0.445248   0.62173  
C  2.59857   -3.45395   4.07311  -0.625296   -0.890272  -0.65582  
C  0.982882  -2.24659   2.72184   0.0807869   0.821709  -0.691339 
C  0.0557023 -1.21243   2.93852   0.0956525  -0.617854  -0.0147809
C -0.159631  -0.217646  2.03062   0.289307    0.678525  -1.73237  
C  0.529033  -0.212701  0.79216   3.38265    -0.116364  -0.9027   
C  0.826007   0.690238 -0.393521 -3.08933     0.932852   1.78699  
C  1.76447    1.01388  -1.30415  -0.316049   -2.0133    -0.173762 
C  1.46021    1.77973  -2.52101   0.681706    0.964688   1.13408  
C  2.16523    1.71553  -3.73018   0.150439   -0.317115   0.2862   
C  2.13338    2.75896  -4.63823   0.0873258  -0.676101  -0.222287 
C  1.35516    3.87276  -4.3807   -0.265104   -0.0541309  0.376709 
N  1.35841    4.93997  -5.33094  -0.36797    -0.251582  -0.206869 
O  1.52803    4.64253  -6.50355   0.133014    0.221697   0.394705 
O  1.14       6.05714  -4.91376   0.00678217  0.206746  -0.0698112
C  0.567389   3.92545  -3.21131   0.533694   -0.126976  -1.02435  
C  0.652735   2.90309  -2.30996  -0.57886     0.128989   0.121617 
C  1.46374   -1.23741   0.602659  0.281671   -0.912234   0.332623 
C  1.70743   -2.22359   1.50973  -0.812785   -0.155053   0.861904 
H  0.333942  -4.23569   5.23698  -0.166109    0.118837   0.0892546
H  0.0828559 -4.87961   3.63341  -0.306713   -0.830302  -0.409385 
H -0.820757  -3.43873   4.11744   0.334413   -0.102793   0.042751 
H  3.01146   -2.85322   4.8892   -0.551917   -0.0277833  0.158972 
H  2.63079   -4.52198   4.28645   0.373386   -0.0096101  0.394786 
H  3.23804   -3.28702   3.21869   0.254376    0.09124   -0.21914  
H -0.499486  -1.16453   3.86094   0.0185027  -0.133616   0.127554 
H -0.856227   0.541644  2.3133   -0.228312    0.515337  -0.184327 
H -0.135046   1.17779  -0.407715 -0.347135    0.988728  -1.11917  
H  2.71667    0.470177 -1.29721  -0.216091    0.337981  -0.0637386
H  2.75217    0.832661 -3.95146   0.0828613   0.119785   0.0714602
H  2.72028    2.69139  -5.55717  -0.261134    0.127263   0.329569 
H -0.100111   4.7397   -3.06087  -0.183961    0.531077   0.0867706
H  0.0585658  2.97318  -1.40362   0.212718   -0.0086373 -0.139075 
H  2.01801   -1.26545  -0.321107  0.00448694 -0.0771501 -0.0184692
H  2.36888   -3.02371   1.27662   0.468477   -0.331068  -0.0325859
36
Energy=-231.883397527 Properties=species:S:1:pos:R:3:forces:R:3
C  3.4279     5.3313   -0.284371 -0.428348   0.0921386 -0.523881  
N  3.43593    4.21228  -1.18378   0.139206   0.0895057 -0.577368  
C  4.34668    4.16827  -2.31839   0.287351  -0.229924   1.11753   
C  2.65228    3.12776  -0.916884 -0.689531  -1.11806   -0.115177  
C  1.26348    3.25842  -0.742912  0.701864   0.249639  -0.0938746 
C  0.44541    2.18645  -0.5382   -0.184094  -2.06629    0.314158  
C  0.982473   0.877978 -0.451518  2.47321   -1.03179    0.483387  
C  0.600714  -0.557146 -0.17384  -2.71293    1.66206    0.0736696 
C  0.911442  -1.52832   0.706483 -0.178852   3.01425   -0.166611  
C -0.0577629 -2.58308   0.955974  0.580007  -1.83238    0.108112  
C -1.03579   -2.6938    1.9532    0.576888   0.700749  -0.254772  
C -1.63816   -3.90612   2.23916  -0.230051   0.102302   0.203158  
C -1.31194   -5.02868   1.50029   0.583243   0.473651  -0.836608  
N -1.94138   -6.27437   1.80721  -0.202435  -0.528319   0.700328  
O -1.61568   -6.79597   2.86272  -0.208668   0.176214  -0.541568  
O -2.77979   -6.70032   1.04205   0.296094   0.0117357  0.0195439 
C -0.39425   -4.92647   0.433421 -1.17299   -0.186133   0.834558  
C  0.220077  -3.72894   0.202126  0.0822547 -0.0549124 -0.353718  
C  2.36373    0.764423 -0.648629  0.53119    0.380071   0.0236074 
C  3.19003    1.82237  -0.878131 -0.388978   1.27098   -0.0202549 
H  2.89337    6.16897  -0.736517 -0.181301   0.289032   0.154256  
H  4.44438    5.63493  -0.137942  0.718303   0.316669   0.296458  
H  2.98213    5.07535   0.684028  0.0516117 -0.0517269 -0.383263  
H  4.11017    4.80816  -3.17393  -0.189983   0.311246   0.426282  
H  5.32802    4.38445  -1.89711   0.401333   0.331701  -0.470161  
H  4.3852     3.15703  -2.69618  -0.115893  -0.274022  -0.0905612 
H  0.797832   4.22882  -0.79647   0.1373     0.162611   0.00464445
H -0.599797   2.39396  -0.459708 -0.517437  -0.271055   0.182622  
H -0.289038  -0.635605 -0.776932 -0.773193  -1.04494    0.0650715 
H  1.7967    -1.40224   1.34113  -0.489821  -0.26965   -0.063557  
H -1.31775   -1.8117    2.51472   0.0993003 -0.0873497  0.0265748 
H -2.3736    -3.96539   3.04483   0.280317  -0.0295342 -0.314949  
H -0.215293  -5.76842  -0.191305  0.165247  -0.502476  -0.203486  
H  0.942545  -3.67583  -0.606958 -0.0621953  0.0778418  0.183031  
H  2.81256   -0.214204 -0.601891  0.0758463 -0.0759703  0.0291968 
H  4.24344    1.68507  -0.937545  0.546131  -0.0578596 -0.23638   
36
Energy=-232.897562077 Properties=species:S:1:pos:R:3:forces:R:3
C -4.66199   4.33492    0.84323    0.372975  -0.768204  -0.165166 
N -4.97776   3.14189    0.0645    -1.88013    1.09464    0.762812 
C -6.09331   3.13369   -0.838632   0.847837   0.2837    -1.91136  
C -4.06378   2.1302    -0.0111126  1.56488   -2.15787    0.425212 
C -3.05205   2.09189   -1.00065   -1.22853    0.146638   0.395834 
C -2.04104   1.18935   -0.910072   1.19332   -0.253942  -0.750216 
C -1.97869   0.207859   0.0691939  0.367878  -0.605341  -0.654581 
C -0.916938 -0.768895   0.153759  -0.382363  -0.418483   0.920075 
C  0.241991 -0.837532  -0.513152   0.0531069  0.072524   0.175984 
C  1.30398  -1.7986    -0.287223  -1.66148    0.666711   0.337313 
C  1.11928  -2.89011    0.559999   1.04115   -0.704219  -0.187238 
C  2.19052  -3.73106    0.761575  -0.101398  -0.159804  -0.0454484
C  3.41265  -3.41918    0.184048   0.503638   0.11523    0.24655  
N  4.51997  -4.26461    0.528608   0.154769   0.616985  -1.54672  
O  4.26875  -5.24906    1.15633    0.0550462 -1.2149     1.07156  
O  5.6112   -3.99593    0.0634664  0.0560089  0.183559   0.228186 
C  3.59795  -2.32076   -0.634067   0.351678   0.697913  -0.339985 
C  2.50294  -1.51046   -0.89435    1.30971   -0.505173  -0.109214 
C -3.07581   0.0728951  0.898245   0.0254158  0.562423   0.620975 
C -4.04496   1.03688    0.9227    -0.046322   1.72459   -0.999649 
H -4.11272   4.03291    1.73152   -0.0374203 -0.0741532  0.226711 
H -5.47661   4.99861    1.15144   -0.106424  -0.595691  -0.404126 
H -3.97204   4.8406     0.203282   0.62931    1.30095   -0.159232 
H -6.86144   2.51598   -0.455911  -1.31253   -0.294352   0.649176 
H -6.47706   4.13879   -1.17719    0.519841  -0.902422   0.676028 
H -5.78242   2.58099   -1.76696   -0.0673919  0.568425   0.330275 
H -3.10931   2.72847   -1.8624     0.0611647  0.473116   0.0117213
H -1.22221   1.23518   -1.63328   -0.29462    0.0232454  0.172701 
H -1.14464  -1.50127    0.953876   0.353295   0.265767  -0.63388  
H  0.538443 -0.0802741 -1.2168    -0.326464   0.244668  -0.235835 
H  0.198343 -3.13219    1.02711   -0.575411   0.0865588  0.116705 
H  2.17952  -4.66012    1.32124   -0.366436   0.277145   0.144087 
H  4.59268  -2.06771   -1.02181   -0.496349  -0.301228   0.151381 
H  2.59324  -0.650238  -1.53958    0.0537157 -0.0427203  0.0171412
H -3.10761  -0.665529   1.67019    0.0499535 -0.529442   0.126366 
H -4.7716    0.986163   1.69346   -0.681417   0.12315    0.335849 
36
Energy=-231.973744044 Properties=species:S:1:pos:R:3:forces:R:3
C -5.09756  -3.57339    1.85843    -0.617555    0.857962   1.13164   
N -5.16219  -2.11333    1.86618    -0.461349   -0.526913  -0.716481  
C -6.11427  -1.35795    2.63198     0.648164    1.21661   -0.202763  
C -4.06756  -1.45876    1.37839     2.3612      1.59283   -1.50276   
C -2.96645  -1.10536    2.19504    -1.46246    -0.0813727 -0.456796  
C -1.81623  -0.65159    1.63289     1.90481     0.552327  -0.066709  
C -1.67208  -0.415175   0.272928   -0.538297   -0.0561244 -0.986065  
C -0.455395 -0.0902965 -0.473697    1.28288     0.303943   0.980634  
C -0.167656  1.13579   -0.928146    0.256828    0.36236    2.47739   
C  1.20916   1.63702   -1.13794    -1.37132    -0.532755  -0.782059  
C  1.96086   2.57317   -0.429513    0.0813056  -0.357391  -0.429778  
C  3.15114   2.98799   -0.98318     0.25768    -0.136187  -0.119941  
C  3.51025   2.52324   -2.23995     0.397074    0.0117194  0.227452  
N  4.74231   3.03656   -2.77301    -1.17068     1.04443   -0.482598  
O  5.34374   2.34669   -3.54025     0.89601    -0.889241  -0.610798  
O  4.99346   4.20427   -2.54348     0.267994   -0.135984   0.421363  
C  2.74834   1.61513   -2.95058     0.0344253  -0.456552  -0.704264  
C  1.5833    1.14303   -2.36477     1.69161     0.260433  -1.13907   
C -2.8057   -0.521869  -0.509849   -0.344915   -0.703502   0.00713992
C -3.93939  -1.0977    -0.00757853 -0.487756   -0.711476   1.98002   
H -4.50102  -3.90376    2.70517     0.39445    -0.355874   0.200851  
H -4.77026  -4.12491    0.970853   -0.0662312   0.885744  -0.0759117 
H -6.11852  -3.78522    2.09091    -0.755852   -1.00336   -0.0224622 
H -7.07512  -1.75922    2.44801    -1.10663    -0.716082   0.345794  
H -5.92017  -1.19075    3.73037    -0.00513413 -0.464719  -0.775672  
H -6.18656  -0.339455   2.16148     0.369056   -0.612329   0.437385  
H -3.05183  -1.13008    3.26425    -0.0112976  -0.377095   0.22661   
H -0.94827  -0.470203   2.27271    -0.19383    -0.058447  -0.141271  
H  0.323722 -0.878495  -0.462666   -0.367094    0.598667   0.00479679
H -0.867185  1.94894   -0.851454   -0.531207   -0.0158865  0.085741  
H  1.69166   2.95567    0.522406   -0.474871    0.0718813  0.53611   
H  3.88074   3.64215   -0.51817    -0.453261    0.0619223  0.23355   
H  3.02892   1.31823   -3.96891     0.0468044   0.121682   0.557596  
H  0.962759  0.421104  -2.87292     0.0837244   0.0979304 -0.0383385 
H -2.77783  -0.346064  -1.56365     0.179047    0.296973  -0.381082  
H -4.72164  -1.32167   -0.687712   -0.733315   -0.146134  -0.219245  
36
Energy=-232.127188963 Properties=species:S:1:pos:R:3:forces:R:3
C -6.29752   1.24418    1.7228    -0.000629194 -1.27111     1.00251  
N -5.29508   0.634573   2.59323    0.84606      0.905327   -0.0425061
C -5.53669  -0.0832826  3.81743   -1.04644      1.7126      1.23499  
C -4.04735   0.459432   2.06682    3.02478      0.316191   -1.13404  
C -3.67561  -0.712891   1.3656    -0.524514     0.698527    0.951677 
C -2.50454  -0.756311   0.678833   0.685984    -0.93096    -0.870908 
C -1.57218   0.271629   0.692894   0.637278    -0.819349    0.185966 
C -0.314409  0.219244  -0.0168965  0.913282     0.947553   -0.468594 
C  0.128684 -0.671283  -0.913126  -0.845473    -0.893163   -1.36909  
C  1.22421  -0.69001   -1.91074   -0.185862     0.656908    2.63492  
C  2.05074  -1.80259   -2.06015    0.337195     0.456408   -0.675752 
C  3.23426  -1.6324    -2.74257    0.186708     0.00517676 -0.664858 
C  3.58637  -0.363561  -3.179     -0.170379     0.162671   -0.535754 
N  4.85348  -0.200833  -3.83711    0.0397455   -1.45997     0.149161 
O  5.58939   0.599615  -3.34315    0.827247     1.34843     0.178621 
O  5.16419  -0.981531  -4.71648   -0.377813     0.234918    0.015741 
C  2.77556   0.742115  -3.00508   -0.148686     0.676146   -0.0284279
C  1.55153   0.560084  -2.37897    1.08999      0.72256    -0.724162 
C -1.80283   1.32107    1.56163   -0.465255     0.501532   -0.367249 
C -3.02145   1.46222    2.16507   -1.61841     -1.17281    -0.27155  
H -6.37305   0.670706   0.802262   0.0657174   -0.0482838  -0.379904 
H -6.23806   2.30621    1.4627     0.527229    -0.164734    0.487894 
H -7.17387   1.03491    2.29683   -1.14649      0.384983    0.0349018
H -6.2837   -0.814771   3.65938   -0.555974    -1.51531    -0.0904585
H -4.67021  -0.476112   4.42324   -0.676051     0.561409   -1.35419  
H -6.06815   0.664464   4.46732    0.463146    -0.414767    0.185504 
H -4.2811   -1.59671    1.42354   -0.43184     -0.0362069  -0.193397 
H -2.27819  -1.63636    0.0706372 -0.0899955    0.215824    0.22827  
H  0.291177  1.11515    0.226041   0.00287661  -0.667074   -0.296702 
H -0.481285 -1.49052   -1.24963   -0.819865    -0.524359    0.770543 
H  1.80792  -2.77547   -1.71453   -0.366396    -0.419794    0.437148 
H  3.93735  -2.41351   -3.01093   -0.287892    -0.180674    0.338296 
H  3.11342   1.74203   -3.30487   -0.148623    -0.556913   -0.0036233
H  0.876438  1.38937   -2.23408    0.0693519   -0.0461585   0.0362414
H -1.12662   2.14522    1.63715    0.526796     0.163822    0.0788544
H -3.21532   2.36966    2.6785    -0.336795     0.450653    0.519921 
36
Energy=-232.461766023 Properties=species:S:1:pos:R:3:forces:R:3
C  3.30244    0.941021   3.22409   0.706363  -1.17799     0.336346 
N  2.61974   -0.344025   3.079     0.436042   0.539704    0.904938 
C  2.89009   -1.46822    3.92965  -1.72048   -0.181766    1.0149   
C  1.47031   -0.338181   2.34188  -2.32102   -0.188659   -1.96032  
C  0.208596  -0.0264115  2.90324   1.17579   -0.739118   -0.0942587
C -0.866489   0.176448   2.09828  -1.56875    0.369999   -0.117253 
C -0.833595   0.0030627  0.72168  -0.277727   0.66671    -1.10663  
C -1.91717    0.464382  -0.161027 -1.14901   -0.866079    1.03115  
C -2.03221    0.324477  -1.4876    0.815036  -0.420606   -0.154903 
C -3.18594    0.403825  -2.37335   0.0721598  1.12969     1.83962  
C -3.96253    1.56074   -2.33138  -0.878218  -0.320316   -0.885785 
C -5.13615    1.56906   -3.05104  -0.218129   0.139068   -0.297641 
C -5.52994    0.416523  -3.71512  -0.304919  -0.5099     -0.0692724
N -6.81547    0.429823  -4.35329   1.00652   -0.249682   -1.05135  
O -7.57906    1.26574   -3.97321  -1.28914    0.804386    0.477867 
O -7.00488   -0.304504  -5.30419   0.0410284 -0.260193    0.33899  
C -4.76933   -0.737329  -3.73198   0.275551  -0.646114   -0.0829681
C -3.55348   -0.72566   -3.06494  -0.562008  -0.393677   -0.665679 
C  0.318824  -0.533906   0.180557  0.602899   0.521739   -0.10165  
C  1.45637   -0.626659   0.933224  0.260453   0.397585    1.97935  
H  3.92373    0.861416   4.1127    0.0456302  0.162629    0.192805 
H  2.76624    1.89497    3.26345  -0.521137  -0.619503   -0.0824239
H  3.95472    0.898392   2.37911   0.833784   0.969822   -0.711883 
H  3.61372   -2.08646    3.46898   1.3579    -0.562153   -0.186244 
H  3.13289   -1.25169    5.00959  -0.0726781  0.0779331  -1.07164  
H  1.97952   -2.12759    3.93273   0.416515   0.613583    0.21822  
H  0.0751599 -0.0119945  3.96772   0.191645   0.337399    0.280093 
H -1.80931    0.504485   2.54449   0.238642  -0.0409676  -0.0716884
H -2.80782    0.701731   0.454453  0.316887   0.212321   -0.694239 
H -1.21208   -0.0110669 -2.09689   0.742182  -0.227436    0.263031 
H -3.68797    2.44368   -1.81179   0.429121   0.304355    0.419208 
H -5.80031    2.4162    -3.18417   0.25123    0.0794386   0.387517 
H -5.14098   -1.65085   -4.21282   0.17004    0.562389    0.120825 
H -2.91644   -1.59666   -3.06237  -0.033146  -0.00777154  0.0490992
H  0.41751   -0.706297  -0.869549 -0.174126  -0.185128   -0.381213 
H  2.35879   -0.874732   0.434492  0.705064  -0.291695   -0.066933 
36
Energy=-232.408620098 Properties=species:S:1:pos:R:3:forces:R:3
C -6.67399  -1.13336    0.795693   0.0701518   0.523968   -1.25848   
N -6.08037  -0.0178811  0.0627533 -1.30475     0.197073   -0.257266  
C -6.77514   1.19155   -0.290049  -2.50854    -1.02517     0.766706  
C -4.71991   0.050585  -0.0323417  3.17931    -0.257281   -0.626358  
C -3.91669   0.646684   0.969538  -1.16333    -0.196786   -0.981911  
C -2.56635   0.503523   0.938132   1.79654     0.289107    0.589906  
C -1.88923  -0.130853  -0.0939791 -0.228216    0.151055   -0.656832  
C -0.467399 -0.414485  -0.217052   0.953515   -0.0119591   1.0612    
C  0.478718  0.526614  -0.325649  -0.262827   -0.390487    0.275305  
C  1.91161   0.314687  -0.258976  -1.30597    -0.664756   -0.164634  
C  2.44884  -0.971557  -0.275004   1.08068     0.392252   -0.0589955 
C  3.81499  -1.095     -0.15758    0.616844   -0.0083898  -0.091253  
C  4.58137   0.0431227  0.046756  -0.0443926   0.623904   -0.315453  
N  5.99525  -0.111863   0.247598   0.283087   -0.989737   -1.0685    
O  6.33242  -0.255276   1.38427    0.546319    0.215416    1.28336   
O  6.72461  -0.246058  -0.716434  -0.39443     0.394367    0.159631  
C  4.04109   1.31455    0.0886025  0.00838487  0.560225    0.260163  
C  2.67335   1.44743   -0.0985371  1.08553     0.279134    0.192633  
C -2.6303   -0.506167  -1.19814   -0.522661   -0.691666    0.230133  
C -3.99649  -0.497695  -1.14759   -1.38433     0.671134    1.54328   
H -7.3933   -1.58895    0.119671  -0.418927   -0.243766    0.0432003 
H -7.16209  -0.9776     1.76346    0.276731    0.547445   -0.0636175 
H -5.85107  -1.80915    0.881717   0.339711   -0.670573    0.45826   
H -6.29721   2.05196    0.0964095  0.883381    1.01013    -0.0706652 
H -7.08942   1.31965   -1.36565    0.63766    -0.307066    0.799923  
H -7.7208    1.1507     0.316576   0.271627    0.113263   -0.670781  
H -4.35932   1.26924    1.72295   -0.252828   -0.194639    0.363276  
H -1.97172   0.893907   1.76858   -0.132587   -0.0927292  -0.19429   
H -0.18436  -1.47679   -0.0763698 -0.24092     0.70903    -0.323601  
H  0.237618  1.57424   -0.353734  -0.50616     0.118428   -0.142178  
H  1.87637  -1.85435   -0.408736  -0.488484   -0.304016   -0.0880495 
H  4.38448  -2.01477   -0.23617   -0.483397   -0.151354    0.074493  
H  4.66728   2.18624    0.316434  -0.257716   -0.455422   -0.260657  
H  2.20664   2.42036   -0.0903669  0.0644177  -0.0166836   0.00504355
H -2.1797   -0.991011  -2.03723    0.408882   -0.00465712 -0.336849  
H -4.52233  -0.9585    -1.94496   -0.60229    -0.118797   -0.476151  
36
Energy=-231.919843275 Properties=species:S:1:pos:R:3:forces:R:3
C -6.03491   2.45074   -1.34542   0.499843   -0.546472   0.554774  
N -5.87549   1.10743   -0.797527 -2.09177     0.369559   1.00111   
C -6.96962   0.183181  -0.681343 -1.33229     0.868312  -1.91014   
C -4.62158   0.596845  -0.619694  2.73775    -0.596626   0.901197  
C -3.92758  -0.089489  -1.64515  -1.17169     0.282147   0.817461  
C -2.61126  -0.389917  -1.49701   1.15204    -0.722135  -0.592184  
C -1.89794  -0.143798  -0.332201  0.788829    0.878728  -0.160954  
C -0.43611  -0.286693  -0.322297  0.328171   -1.95163    0.388572  
C  0.508795  0.305408   0.418761 -0.591017    0.676602   1.39734   
C  1.85738  -0.0749777  0.893317 -0.935303   -0.124263  -2.52675   
C  2.95231   0.754824   0.656954  0.421722   -0.579351   0.556685  
C  4.20896   0.216468   0.819326  0.323117   -0.14314    0.460028  
C  4.33247  -1.12967    1.1309   -0.0668238   0.296958  -0.0529324 
N  5.68066  -1.61997    1.19755  -0.332227   -1.64746   -0.777009  
O  6.25121  -1.56717    2.24538   0.579384    0.469452   0.900691  
O  6.09539  -2.19256    0.207869  0.0267928   0.383659  -0.00195378
C  3.24364  -1.95528    1.33827   0.0302424  -0.610718   0.214611  
C  1.97689  -1.39878    1.24314   0.870057   -0.831738   0.200035  
C -2.61248   0.302192   0.763127  0.17662     0.810448  -0.0302126 
C -3.90046   0.736609   0.616492 -1.2129     -0.107965  -1.70822   
H -5.6729    3.15456   -0.600059 -0.0676838   0.387297   0.200238  
H -7.02418   2.78121   -1.67891   0.179941   -0.738705   0.22      
H -5.33315   2.45659   -2.15089   0.318276    0.597981  -1.03473   
H -6.65326  -0.772438  -0.357643  0.41342    -0.654863   0.891611  
H -7.87471   0.551223  -0.11791   1.06069    -0.197132  -0.249488  
H -7.30931  -0.0212155 -1.73337  -0.432788    0.0521679  0.393816  
H -4.44812  -0.435364  -2.51723  -0.16855     0.307334  -0.343091  
H -2.07161  -0.838737  -2.33544  -0.157949    0.139902   0.171814  
H -0.209815 -1.22238   -0.871556  0.530852    0.652739   0.0946417 
H  0.291453  1.15029    1.04756  -0.974226    0.765099  -0.219432  
H  2.8771    1.78039    0.397185 -0.384186    0.53507   -0.263607  
H  5.14935   0.753072   0.754458 -0.367844    0.327894  -0.247752  
H  3.37656  -3.02925    1.51936  -0.00571968  0.572377   0.0379012 
H  1.09592  -1.99863    1.41203   0.0511044   0.0122137 -0.094592  
H -2.1364    0.505143   1.69819   0.373883   -0.155383   0.359172  
H -4.34975   1.23388    1.43839  -0.569764    0.221632   0.451339  
36
Energy=-232.7847967 Properties=species:S:1:pos:R:3:forces:R:3
C -1.87656   5.36511  -1.23645    -0.991052  -0.0700179  0.865068 
N -3.00634   4.49412  -0.919834   -0.144867   1.61295   -0.643891 
C -4.34592   4.86138  -1.28344    -0.74438   -1.58536   -0.671701 
C -2.7451    3.18713  -0.622973    0.65318   -2.83757    0.906954 
C -2.60612   2.19361  -1.6219     -0.623522   1.10919    0.627147 
C -2.13788   0.960191 -1.29887     0.495217  -1.12285   -0.639326 
C -1.86368   0.563935  0.00265599  0.180343  -0.155628  -0.953267 
C -1.34285  -0.765912  0.250221   -0.606387  -0.702458   1.42477  
C -0.259303 -1.42847  -0.173504   -0.160198   0.544376  -0.22478  
C  0.226654 -2.71748   0.280859   -1.45971    1.05143    0.150812 
C -0.646265 -3.60756   0.904619    0.736276  -1.02131    0.133063 
C -0.122011 -4.78718   1.38319    -0.0173124 -0.268503   0.0230419
C  1.24542  -5.00374   1.29574     0.615816  -0.0263606  0.200118 
N  1.76634  -6.19059   1.91224     0.301164  -0.0785265 -1.47216  
O  1.07682  -6.68965   2.74996    -0.573029  -0.711402   1.32008  
O  2.78922  -6.67927   1.47151     0.130049   0.373543   0.178071 
C  2.11116  -4.10608   0.700018    0.605736   0.40709   -0.210224 
C  1.57576  -2.94839   0.155513    0.84253   -0.808594   0.198933 
C -2.22056   1.43337   1.01554     0.569286   0.120721   0.120852 
C -2.5689    2.72347   0.726727   -0.143989   0.969742  -1.92499  
H -2.12577   6.3385   -0.821268    0.0315192  0.35839   -0.0998306
H -1.53285   5.50804  -2.26627    -0.384529  -0.450731  -0.119097 
H -1.10491   4.95033  -0.625064    0.969855  -0.0567216  0.106896 
H -4.67804   5.6181   -0.623783   -0.327933   1.37541    0.337626 
H -4.5515    5.11092  -2.36398     0.44681   -0.0631534  0.837782 
H -5.02069   4.00162  -1.01996     0.592922   0.428999  -0.437241 
H -2.9296    2.38358  -2.62708     0.210716   0.31196   -0.284204 
H -1.95247   0.236846 -2.09763    -0.069609   0.190667   0.211103 
H -1.99276  -1.20263   1.03463     0.622917  -0.290121  -0.318959 
H  0.448302 -0.985923 -0.851661   -0.126746   0.531873  -0.318209 
H -1.69069  -3.44925   0.999644   -0.517159   0.340189  -0.114005 
H -0.682821 -5.60966   1.81388    -0.265662   0.392091   0.0372618
H  3.19464  -4.27894   0.705624   -0.589772  -0.0673714 -0.0673128
H  2.20853  -2.22433  -0.334186    0.0173664 -0.0258786  0.0422029
H -2.05074   1.19615   2.04368    -0.0283422 -0.378961   0.403811 
H -2.66106   3.40238   1.5362     -0.247501   0.602889   0.373604 
36
Energy=-232.007683992 Properties=species:S:1:pos:R:3:forces:R:3
C  1.04706    4.40821   2.42816   -0.685924   1.56367   -0.0305481 
N -0.192889   4.55192   1.66626   -0.354332  -0.231715  -0.18269   
C -0.793516   5.77499   1.20591    2.29284    1.48493    1.20188   
C -0.677207   3.41087   1.09352   -1.52967   -2.85359   -0.848919  
C -0.2597     2.96475  -0.183555  -0.397691   0.98793    1.01742   
C -0.60101    1.72451  -0.61972    0.326503  -0.858712  -0.940519  
C -1.4364     0.869726  0.0857155  0.785782   0.373688  -0.876882  
C -1.71906   -0.448642 -0.447764  -1.40159   -0.558658   0.48107   
C -0.9601    -1.51     -0.747925  -0.926216   1.16868    1.98212   
C -1.53742   -2.84162  -0.939361   0.494949   0.719937  -0.178621  
C -2.28146   -3.61173  -0.0468162 -0.050606  -0.0244726 -0.676064  
C -2.65838   -4.87268  -0.450926  -0.237667  -0.229732  -0.338067  
C -2.22299   -5.34696  -1.67971    0.054042  -0.0857891  0.27275   
N -2.57557   -6.7069   -1.97493    1.22171    0.0236253 -1.36013   
O -3.73513   -6.99118  -2.00483   -1.18148   -0.320095   0.452988  
O -1.66914   -7.44751  -2.30538   -0.012963   0.0484927  0.246427  
C -1.46273   -4.58926  -2.55039    0.527633  -0.240686  -0.576555  
C -1.14      -3.29377  -2.17497   -0.192632  -1.56025   -0.755679  
C -2.04862    1.37624   1.21613    0.335552  -0.443935   0.303824  
C -1.63242    2.56248   1.75346    1.52106    1.28146   -0.788608  
H  1.68166    5.25149   2.1671     0.412673   0.12783   -0.0867448 
H  1.65552    3.49821   2.40078   -0.850657   0.0421313 -0.544029  
H  0.66866    4.59122   3.41031    0.585539  -0.139959   1.41705   
H -1.14858    5.69847   0.212856  -0.848922  -0.415024  -0.798901  
H -1.53702    6.27329   1.8922     0.483157  -0.78298   -0.457981  
H  0.0688244  6.48805   1.09709   -0.597794   0.0514447  0.257585  
H  0.272219   3.6231   -0.842909   0.458641   0.15452    0.0796926 
H -0.193967   1.36492  -1.56874   -0.12542    0.11477    0.237463  
H -2.82421   -0.525083 -0.482454   0.516844  -0.633249  -0.127538  
H  0.107499  -1.49986  -0.61918    0.23096    0.215343  -0.222109  
H -2.60506   -3.27379   0.905021   0.0160339  0.498326   0.514836  
H -3.30429   -5.55359   0.0928031  0.156269   0.363369   0.339084  
H -1.08119   -5.01792  -3.48555   -0.349294   0.156298   0.42219   
H -0.56191   -2.65743  -2.82716   -0.0393151 -0.0755628  0.00563957
H -2.71267    0.783244  1.80737   -0.428918  -0.372877   0.00644454
H -2.0013     2.82598   2.71218   -0.20909    0.450832   0.552129  
36
Energy=-232.261263559 Properties=species:S:1:pos:R:3:forces:R:3
C  3.25043    -2.49648   -2.48026  -0.899785    0.0963538  0.0515861
N  2.0767     -1.89645   -3.10637   2.10021     0.98221   -1.00532  
C  1.82109    -2.00694   -4.51499  -0.0844037  -2.29483   -0.180545 
C  1.07651    -1.41319   -2.31221  -1.75862     1.54156    1.64463  
C -0.00100972 -2.21885   -1.87162   0.90253     0.580383  -1.07823  
C -0.851325   -1.76064   -0.916671 -1.30488    -0.229219   1.1363   
C -0.789653   -0.477739  -0.390805  0.110397    0.806452   0.850484 
C -1.51527    -0.0132297  0.801714 -1.42971    -0.883395  -0.183897 
C -1.93925     1.23578    1.03154   0.364335    0.34406   -0.856163 
C -2.94607     1.79255    1.93039   1.05403    -1.76626    0.784998 
C -2.7108      1.70584    3.30168  -0.998595    0.523537   0.284569 
C -3.73739     2.0559     4.14959  -0.292641    0.278156   0.246922 
C -4.96936     2.4006     3.61308   0.223028    0.102348   0.221914 
N -5.99944     2.69036    4.57184  -0.885327   -1.32735   -0.60486  
O -6.51233     3.76841    4.53996  -0.266516    1.19861    0.121347 
O -6.38923     1.75429    5.24353   0.41208     0.168377   0.276732 
C -5.20586     2.45946    2.25264  -0.429138    0.196853  -0.348046 
C -4.15338     2.17421    1.39573  -0.731798    0.275711   0.176362 
C  0.0983575   0.403054  -0.978054  0.755268   -0.10433    0.0791366
C  1.05266    -0.0538539 -1.84388   0.22396    -1.82816   -0.722505 
H  3.30473    -2.17186   -1.44408   0.00802264  0.211119   0.024756 
H  4.23276    -2.34573   -2.94001  -0.489081    0.251173  -0.312772 
H  2.9814     -3.53033   -2.47253   0.640536   -1.3286     0.208342 
H  1.28881    -1.1685    -4.878    -0.0617362   1.2436    -0.405488 
H  2.71036    -2.26472   -5.15907  -0.748827    0.514085   0.982017 
H  1.07703    -2.83893   -4.64954   0.433516   -0.0166316 -0.294693 
H -0.194466   -3.1683    -2.33231   0.265366   -0.367299   0.0749478
H -1.62141    -2.43122   -0.525625  0.203893    0.122789  -0.0837009
H -1.93175    -0.859865   1.38323   0.223468    0.687715  -0.0767854
H -1.63616     2.06165    0.413061  0.525533   -0.0561622 -0.753749 
H -1.78234     1.4238     3.72987   0.625476   -0.258137  -0.0950168
H -3.68173     2.12052    5.23088   0.401289   -0.304587  -0.138679 
H -6.20927     2.67267    1.86332   0.538681    0.0400765  0.247458 
H -4.28382     2.22198    0.325606 -0.0191093  -0.0734539  0.0233257
H  0.197352    1.4107    -0.635949 -0.177129    0.388934   0.154058 
H  1.82057     0.618796  -2.13112   0.565688    0.284306  -0.449437 
36
Energy=-232.144671811 Properties=species:S:1:pos:R:3:forces:R:3
C -6.24793   1.38928    1.49973    -1.12542   -0.574306  -0.948146  
N -6.00381   0.143795   0.77424     0.135215  -0.0761803  0.714375  
C -7.02218  -0.605729   0.0920498   0.864871  -0.87584   -0.474337  
C -4.70147  -0.117345   0.457518    3.02863   -0.854903  -0.473794  
C -4.10106   0.349331  -0.736621   -1.01896   -0.601508   0.762498  
C -2.75743   0.251387  -0.909793    0.914242   0.532943  -0.844753  
C -1.91464  -0.379476  -0.00542089 -0.048596   0.57334   -1.11108   
C -0.488993 -0.424259  -0.259366    0.91999   -1.38107    0.650223  
C  0.427576  0.513002  -0.531468    0.360561   2.03128    1.15611   
C  1.90605   0.540345  -0.357013   -2.25321   -1.35872   -1.35651   
C  2.75409   1.55526   -0.79757     0.420219  -0.389036   0.384891  
C  4.09857   1.27199   -0.884172    0.144357   0.0646768  0.371344  
C  4.53733  -0.0147728 -0.60822     0.249376  -0.136477  -0.378787  
N  5.93157  -0.269776  -0.833663   -0.606406  -1.31142    0.914409  
O  6.66823   0.669905  -0.808901    1.01418    1.08289   -0.324926  
O  6.28701  -1.43029   -0.912394   -0.0441342  0.0113517 -0.251713  
C  3.68881  -1.02538   -0.197271   -0.258967  -0.816163   0.21984   
C  2.34395  -0.723993  -0.0426727   1.96055   -0.903228   0.260933  
C -2.50719  -1.05252    1.04582     0.230245   0.393082   0.402251  
C -3.83305  -0.867976   1.3236     -1.36092    1.25078   -1.0405    
H -6.529     2.15543    0.781406    0.051675   0.576269  -0.148315  
H -5.50665   1.81473    2.18426     0.157729  -0.868222  -0.438783  
H -7.13645   1.10445    2.02       -0.761695   0.500272   0.998201  
H -7.87599  -0.637997   0.714987   -1.23494    0.378398   0.357364  
H -7.27671  -0.342092  -0.974633    0.2307     0.189223   0.888362  
H -6.69049  -1.67991    0.0854014   0.0230132  0.769755  -0.245951  
H -4.70612   0.723156  -1.53991    -0.240507   0.395355   0.0234436 
H -2.30271   0.698592  -1.79797    -0.130469  -0.145342   0.22788   
H -0.178492 -1.47284   -0.0791987   0.233636   0.575264  -0.0994777 
H  0.170972  1.55484   -0.603459   -1.08919    0.305153  -0.381053  
H  2.43372   2.53844   -1.03344    -0.521928   0.478057  -0.180159  
H  4.88736   1.97552   -1.12779    -0.42664    0.175124  -0.172857  
H  4.05906  -2.04767   -0.0499864  -0.0336507  0.57988   -0.00190918
H  1.64444  -1.47477    0.291206    0.2964     0.0605031 -0.0464792 
H -1.92641  -1.57047    1.77835     0.424802  -0.357081   0.109865  
H -4.20452  -1.25842    2.23695    -0.50475   -0.27411    0.47754   
36
Energy=-232.943179646 Properties=species:S:1:pos:R:3:forces:R:3
C  2.67817  -2.55046   -3.05054   -0.584809   0.348605    1.06204    
N  2.09349  -1.26554   -3.38776    0.34233   -0.893268   -0.516182   
C  3.01236  -0.375824  -4.06082   -0.437034   0.0877252   0.420661   
C  1.0508   -0.79971   -2.61888   -1.23678    1.1342      0.677978   
C  1.24158   0.15839   -1.59568    0.117191   0.372065   -0.913393   
C  0.235733  0.543363  -0.742737   0.346641   0.144015   -0.723871   
C -1.06218   0.0880655 -0.902252   0.95068   -0.286725   -0.98157    
C -2.09058   0.492664  -0.0279788 -1.5298    -0.66954    -1.03707    
C -2.00842   0.814316   1.24813    0.770793   0.0554149   1.02572    
C -3.10257   1.02869    2.1394    -0.49324    0.428001   -0.328708   
C -4.45869   1.12256    1.7632     0.221421  -0.108681   -0.65762    
C -5.41929   1.2113     2.73123    0.25485    0.260807    0.140369   
C -5.03669   1.31582    4.06292   -0.318326  -0.189902    0.956396   
N -6.0427    1.38611    5.0848    -0.303483   0.374856   -0.610831   
O -7.20418   1.48078    4.76021   -0.511104  -0.109685   -0.568526   
O -5.689     1.39906    6.23009    0.656655  -0.125439    1.18047    
C -3.71399   1.30725    4.48598    0.512061  -0.625793   -1.42311    
C -2.77042   1.14757    3.47655    0.330331   0.127612    1.34453    
C -1.29166  -0.738965  -2.0186    -0.866799  -0.253647    0.788628   
C -0.312413 -1.15554   -2.87085    1.94799   -1.23227     0.603059   
H  2.02972  -2.9712    -2.26862    0.145745  -0.374814   -0.401652   
H  3.60441  -2.28428   -2.54916    0.620278  -0.523675    0.0539237  
H  2.86104  -3.27585   -3.85448   -0.257525   0.510375    0.000428113
H  4.08659  -0.511297  -3.89235   -0.23596   -0.0165904   0.633358   
H  2.84014  -0.633064  -5.06765    0.147078   0.152461   -1.77271    
H  2.69117   0.640763  -3.89087    0.199004   0.336413    0.0235065  
H  2.13923   0.764343  -1.56475    0.350745  -0.579548    0.193225   
H  0.460552  1.31501   -0.0516714  0.0573012  0.361163    0.711555   
H -3.07497   0.374486  -0.466824  -0.189257   0.138898    0.01624    
H -1.04077   0.795572   1.74692   -0.0386125  0.146332   -0.216915   
H -4.77461   1.12093    0.710524   0.346565  -0.143634    0.57344    
H -6.45679   1.22228    2.47925   -0.405753   0.0640787   0.00178655 
H -3.37809   1.25869    5.49966   -0.338911   0.330334    0.340542   
H -1.71756   1.10189    3.76995   -0.36502   -0.00896695 -0.159935   
H -2.28291  -1.17496   -2.09749   -0.0338209  0.246178   -0.299531   
H -0.474412 -1.9885    -3.55335   -0.171423   0.522647   -0.136235   
36
Energy=-231.805274559 Properties=species:S:1:pos:R:3:forces:R:3
C  3.07648  -1.24841   -3.53428  -1.61302   -0.59643    -0.421795  
N  2.3122   -0.015151  -3.43944   0.0870469 -0.0791552  -2.015     
C  3.10115   1.16309   -3.7365   -0.0169528  0.00634579  0.960612  
C  1.20791   0.0159571 -2.61789  -1.64531    0.839691    1.16264   
C  1.27197   0.503735  -1.29152   0.0822878  0.711037   -0.953178  
C  0.210743  0.43086   -0.422074 -0.31869    0.608405   -0.431926  
C -1.02788  -0.035112  -0.829515  0.472566  -0.991558   -1.72468   
C -2.0667   -0.396188   0.101688 -0.227654   0.0779021   0.302065  
C -2.46831   0.504195   0.977286  2.1591    -0.400334    1.79027   
C -3.23685   0.230873   2.18639  -1.28575   -0.247297   -0.161387  
C -3.09341  -0.595745   3.3202    1.14006    0.0336022  -1.02713   
C -4.06677  -0.594273   4.27951  -0.472212   0.134223   -0.260364  
C -5.22858   0.138478   4.0699   -0.850142   0.35301     0.113347  
N -6.25954   0.135279   5.06967   0.0441282  0.634076    0.056182  
O -7.20606   0.876873   4.93739  -0.284704   0.252947   -0.51247   
O -6.10609  -0.549064   6.04183   0.341495  -0.985692    0.869034  
C -5.45816   0.908799   2.93743   1.40846    0.0281282  -0.246484  
C -4.41551   0.934088   2.01709  -1.45539    0.787432    0.380291  
C -1.14191  -0.369564  -2.1926   -0.710938  -0.764272    0.719582  
C -0.103825 -0.328168  -3.07548   2.19973   -0.942656    0.0720802 
H  2.70808  -1.6772    -4.47732   0.743219  -0.491774   -0.129969  
H  2.66118  -1.87276   -2.74823   0.40219   -0.426233    0.228249  
H  4.17394  -1.24593   -3.49544  -0.521273   0.55172     0.102345  
H  2.61759   2.12089   -3.95895  -0.463939  -0.687443   -0.334799  
H  3.53884   1.2713    -2.78452   1.7292     1.30102     1.19362   
H  3.86528   0.907828  -4.45514  -0.11479    0.0952533  -0.350577  
H  2.09997   1.12353   -0.968762  0.380311  -0.595899    0.00127973
H  0.336332  0.882517   0.528603  0.0294379 -0.0486918   0.899513  
H -2.51257  -1.38386    0.137454  0.140487   0.0537058  -0.428159  
H -1.93686   1.45103    1.05827  -0.3354     0.108852   -0.408825  
H -2.21663  -1.24251    3.46476  -0.310872   0.536159   -0.220263  
H -3.95764  -1.16268    5.17675  -0.0494661 -0.226771    0.319933  
H -6.27438   1.58323    2.79027  -0.530867  -0.243894    0.223153  
H -4.54155   1.55574    1.12582   0.102204  -0.234523    0.326007  
H -2.07965  -0.823131  -2.49889  -0.0280531  0.299602   -0.150711  
H -0.160727 -0.833812  -4.03826  -0.226502   0.549512    0.0575163 
36
Energy=-231.00330978 Properties=species:S:1:pos:R:3:forces:R:3
C  2.95375   -3.75462    0.179133   1.09477   -0.45517   1.45703  
N  2.58604   -2.79154    1.20611   -0.400977   1.78402  -0.871215 
C  2.88377   -3.10154    2.58877   -0.511854  -0.610851 -0.852713 
C  1.52859   -1.97578    0.871869  -1.73704    1.82568   0.24789  
C  0.208648  -2.2412     1.30613    0.806602   0.330841  0.943414 
C -0.873103  -1.50697    0.884016   1.21347   -0.171116  0.880889 
C -0.720143  -0.388761   0.0818133 -0.918658  -2.22314  -0.517517 
C -2.06715   -0.0530024 -0.46871    0.903286   2.07356   0.441431 
C -2.13049    1.23091   -0.762339   1.07312    3.14142  -1.1533   
C -3.10576    2.30565   -1.04343   -1.62638   -1.64189  -0.443826 
C -3.4386     2.95155   -2.25232    1.20716   -0.624018  0.0326887
C -4.66291    3.54493   -2.38143   -0.145959   0.458687  0.692056 
C -5.51469    3.59483   -1.28477   -0.260922   0.103832  0.315399 
N -6.8013     4.2148    -1.43331   -0.559929   0.658781  0.332789 
O -6.9348     5.38823   -1.17145    0.61148    0.248945  0.0455734
O -7.72048    3.51649   -1.75649   -0.565306  -0.93794  -0.453399 
C -5.20814    3.04422   -0.0472544  0.908024  -0.306314 -0.765819 
C -3.98205    2.39111    0.022977  -0.850435   0.251953  0.953242 
C  0.606123  -0.0244051 -0.220062  -1.53724    0.745664 -1.23322  
C  1.69892   -0.742652   0.165583   0.300489  -2.27848  -0.163128 
H  2.67918   -4.73747    0.588412  -0.202255  -0.325344 -0.580015 
H  4.03598   -3.69895    0.255596   0.556016  -0.44906  -0.790428 
H  2.62763   -3.6482    -0.864066  -0.207755   0.495435  0.85324  
H  2.16378   -2.81786    3.36455    0.136096   0.533973 -0.603411 
H  2.83149   -4.15077    2.51172    0.358897  -1.89998   1.04506  
H  3.8939    -2.81032    2.83438    0.235914   0.355321  0.197738 
H  0.0229739 -2.91477    2.13422    0.214856  -0.569532 -0.423577 
H -1.81186   -1.74201    1.31651   -0.769958  -0.286473 -0.0387336
H -2.99414   -0.610384  -0.393828   0.719953  -0.483892 -0.0462095
H -1.23187    1.84252   -0.699831   0.852825  -0.608017  0.0257497
H -2.74538    2.99035   -3.10431   -0.322796  -0.364582  0.496612 
H -4.96639    3.98813   -3.3042    -0.0868927  0.203072 -0.320841 
H -5.87652    2.94814    0.781465  -0.333958   0.440108  0.0839773
H -3.7158     1.91406    0.970725  -0.0869711  0.064768 -0.42346  
H  0.731197   0.793172  -0.923498   0.149081   0.149727  0.199982 
H  2.67168   -0.583157  -0.297179  -0.216759   0.370011  0.436049 
36
Energy=-231.399039838 Properties=species:S:1:pos:R:3:forces:R:3
C -4.92931   2.56385   3.23768   0.414329  -0.909407  -1.12229  
N -3.61798   3.10025   2.9225   -1.00026    0.0834183  2.8819   
C -3.58776   4.54229   3.03738   0.55453   -0.625288  -0.955086 
C -2.78313   2.36438   2.112     1.63835   -0.362731  -1.05974  
C -2.63959   2.64167   0.732221  0.1442     0.826861   0.830492 
C -1.90518   1.84483  -0.112259  0.0352912  0.792377   0.978464 
C -1.17092   0.771035  0.362246 -1.24888    1.42023    0.574867 
C -0.478928  0.143039 -0.73307   2.307     -1.93012    0.491179 
C -0.751678 -1.06738  -1.17934  -2.24806   -1.67196   -0.171851 
C -0.130745 -2.17533  -1.92675   1.59509    1.41087   -0.99688  
C -0.260166 -2.52744  -3.28641  -0.933416   0.759482   0.487442 
C  0.724181 -3.26144  -3.88641   0.200844  -0.667545   0.495265 
C  1.78089  -3.73851  -3.12061   0.291262  -0.211658   0.187109 
N  2.81342  -4.50245  -3.7625    0.452675  -0.823507  -0.0154105
O  2.7092   -5.70521  -3.83901  -0.638007  -0.135204   0.143755 
O  3.78306  -3.91234  -4.14792   0.660909   0.913039  -0.334535 
C  1.91992  -3.48886  -1.76158  -0.992108   0.666191  -0.407678 
C  0.933472 -2.68234  -1.20371   0.82381   -0.507651   0.655026 
C -1.17965   0.588157  1.75844   0.507958  -1.61088   -1.24459  
C -1.91362   1.34764   2.62057  -2.46669    0.546744  -0.119919 
H -4.88429   1.50403   2.94845  -0.285365   0.0627777  0.471183 
H -5.58309   3.03701   2.51047  -0.870503   0.131857   0.0846984
H -5.32093   2.68628   4.2563    0.548425   0.125597  -0.267692 
H -3.8196    5.03942   3.98596  -0.434473  -0.853655  -0.0886656
H -2.56379   4.71454   2.86026   1.39861    1.00708   -0.337766 
H -4.16461   4.93318   2.21279  -0.490496   0.815616  -0.137324 
H -2.94851   3.59664   0.324177 -0.677611  -0.189062   0.11848  
H -1.80416   2.17225  -1.11533  -0.060835  -0.0621191 -0.814355 
H  0.50784   0.550985 -0.921355 -0.0112971  0.279348  -0.426267 
H -1.67746  -1.55583  -0.879608 -0.67122    0.634879   0.58058  
H -1.12877  -2.22529  -3.88823   0.511638   0.16097    0.447461 
H  0.683499 -3.49108  -4.92835  -0.0405351 -0.125428  -0.368568 
H  2.77277  -3.72633  -1.16242   0.22402   -0.488304  -0.106569 
H  1.02314  -2.43328  -0.142283 -0.0381572  0.0541638 -0.431069 
H -0.684624 -0.304372  2.12889   0.285877   0.226942   0.129075 
H -2.10084   1.02074   3.64231   0.513079   0.256075  -0.150725 
36
Energy=-231.611070116 Properties=species:S:1:pos:R:3:forces:R:3
C -0.315624  -5.01678  -1.99311     0.951788  -1.29287    0.193373 
N  0.0344705 -4.61158  -0.639328   -0.618536   0.202879  -1.08069  
C  0.0305428 -5.67176   0.343064   -0.310531   0.627935   0.0121295
C -0.291796  -3.31027  -0.330242   -0.481726   1.87544    1.49842  
C -1.48214   -2.97752   0.357969    0.722001  -0.615098   0.505994 
C -1.87976   -1.67931   0.567755    0.94126   -1.32698    0.373326 
C -1.079     -0.609579  0.204733   -1.07455   -1.23265    0.336584 
C -1.87012    0.58951   0.502679    2.18371    1.57672    0.313487 
C -1.69272    1.64772  -0.263726    0.367337   0.829675  -2.26005  
C -1.91744    3.08982  -0.203142   -1.47005    0.168935   1.40671  
C -3.13408    3.77203  -0.412369   -0.0610647 -0.893382  -0.331712 
C -3.28918    5.03569   0.0844336   0.495666   0.29327   -0.246125 
C -2.21016    5.66586   0.692125    0.517928   0.745969   0.381533 
N -2.3682     6.99771   1.20552     0.298086  -0.232567   0.557655 
O -1.39604    7.59072   1.61368     0.643498  -0.0668419 -0.137249 
O -3.47736    7.44595   1.2818     -1.32834    0.346166  -0.239478 
C -0.965623   5.07198   0.856539   -0.610155  -1.24785   -0.534311 
C -0.869239   3.76228   0.398078    1.04502    0.469639   0.363156 
C  0.180255  -0.937873 -0.333196   -0.863192   2.04172   -0.440924 
C  0.595793  -2.21405  -0.572992   -1.21298   -1.82825   -1.21474  
H -0.830552  -5.98035  -1.8695     -0.329532   0.281025  -0.541251 
H  0.672779  -5.2609   -2.37208     0.0775101 -0.14287   -1.14305  
H -0.852799  -4.36049  -2.69073     0.18255    0.0885225  0.825128 
H -0.355359  -6.65612   0.055283   -0.425477   0.526773  -0.21353  
H  1.06317   -5.79965   0.506981    1.46693   -0.611616   0.80452  
H -0.43065   -5.29257   1.24252    -0.236706  -0.264825   0.40878  
H -2.03142   -3.73051   0.910417   -0.219271  -0.308546  -0.648581 
H -2.75287   -1.53222   1.15051    -0.747886   0.221299   0.13042  
H -2.25145    0.738957  1.50659    -0.333698  -0.433816  -0.219571 
H -1.1768     1.54198  -1.21669     0.263499  -0.774847  -0.127785 
H -3.97187    3.31821  -0.960176    0.52234   -0.036451   0.472167 
H -4.21876    5.55325  -0.00518037 -0.296331   0.277197  -0.0311488
H -0.150483   5.4665    1.42455     0.0387911  0.561873  -0.0617841
H  0.0846289  3.24542   0.538348   -0.415814   0.0425115  0.0109112
H  0.773959  -0.108854 -0.706213    0.246536  -0.0404619  0.29273  
H  1.44798   -2.41848  -1.2194      0.0713858  0.172373   0.584956 
36
Energy=-232.159131528 Properties=species:S:1:pos:R:3:forces:R:3
C -3.60961   -0.926498   4.91618  -0.107984   0.625059  -1.33877  
N -2.20487   -0.630474   4.70244  -1.05418   -2.19552    1.57636  
C -1.58569   -0.0738245  5.88513   0.320017   0.4236    -0.965017 
C -1.77325   -0.392881   3.41689   1.28193    0.535469  -1.3028   
C -1.57396    0.917146   2.92151   0.543779  -0.306193   0.968632 
C -1.26002    1.17432    1.60898   0.443717  -0.462224   1.473    
C -1.0166     0.150419   0.709138 -0.309273   1.03073    1.20472  
C -0.759193   0.786331  -0.577851  1.50355   -1.92788   -0.130011 
C -1.29384    0.285658  -1.67427  -0.828184  -0.730886  -0.685383 
C -0.834986   0.450175  -3.01641   0.0942188  1.0563    -0.442827 
C  0.0666854  1.44717   -3.44349  -0.0303522  0.132809   0.739836 
C  0.551248   1.41146   -4.72084  -0.443984  -0.0528498 -0.26304  
C  0.0653043  0.458159  -5.60727   0.174461  -0.371548  -0.631721 
N  0.591422   0.412436  -6.94236  -0.221813   0.573915  -0.29858  
O  0.765732   1.44467   -7.54855   0.119696   0.687787   0.301991 
O  0.790333  -0.664438  -7.42996   0.103398  -1.28483   -0.16105  
C -0.880268  -0.499444  -5.26452   0.481866   0.239815   1.4606   
C -1.2974    -0.471495  -3.93787  -0.518945  -0.824291  -0.739163 
C -1.05374   -1.15463    1.23672  -0.332397   0.223811  -2.17357  
C -1.38205   -1.44413    2.52792  -2.00385    0.766899   1.24538  
H -4.03123   -1.07854    3.91218  -0.220636  -0.371987   0.36312  
H -4.01944    0.017306   5.26465  -0.715248   0.0731395  0.454294 
H -3.88042   -1.74668    5.59436   0.523454   0.189854  -0.214763 
H -1.8213    -0.473283   6.87792  -0.674826  -0.0930286 -0.706546 
H -0.57735   -0.318626   5.70384   1.74461    0.111781   0.265468 
H -1.70994    0.997122   5.82912  -0.0231545  0.674406   0.692418 
H -1.47649    1.75671    3.59941  -0.698109  -0.0682405  0.145794 
H -1.06647    2.18376    1.34993  -0.125812   0.691076  -0.376565 
H  0.144181   1.37883   -0.669725 -0.300721   0.339479   0.299884 
H -2.11123   -0.429419  -1.59669   0.0826137  0.104462   0.21259  
H  0.401644   2.25578   -2.77873  -0.201549  -0.620534  -0.206958 
H  1.28093    2.11626   -5.05377   0.222737   0.276412  -0.217098 
H -1.18833   -1.3244    -5.87056  -0.0426534  0.151419  -0.562191 
H -2.0172    -1.23025   -3.61712   0.260572   0.298767  -0.0567791
H -0.957236  -1.96498    0.520534  0.371778  -0.0609922  0.132646 
H -1.65331   -2.45499    2.82865   0.581268   0.164007  -0.0638978
36
Energy=-231.902668455 Properties=species:S:1:pos:R:3:forces:R:3
C  4.1928    -0.202571   -1.79142   0.545094    0.657264  -1.36466   
N  3.22717    0.873673   -1.96553  -0.00878488  0.087585   0.247249  
C  3.74412    2.22456    -1.96893  -0.123282   -0.679164   0.568632  
C  1.9655     0.605975   -1.48396  -2.52295     0.260506   0.665733  
C  1.54876    1.02145    -0.197494  0.146839    0.901708  -0.912916  
C  0.338636   0.659891    0.34319   0.262489    0.597199  -0.643847  
C -0.596213  -0.0537702  -0.387612  1.75988    -1.72333    0.432391  
C -1.62271   -0.706047    0.462542 -0.0187175   0.898543  -1.11954   
C -2.82211   -0.239021    0.17624  -0.164576    1.2629     1.11766   
C -3.9677    -0.366853    1.04083  -0.812023   -0.915319   0.0327103 
C -4.07707   -0.44068     2.4451    1.15746     0.144419  -0.416657  
C -5.31154   -0.573289    3.01625  -0.240925   -0.204403  -0.341334  
C -6.42453   -0.741       2.2015   -0.897703   -0.203438  -0.216596  
N -7.72082   -0.89056     2.8012   -0.222888    0.305145  -0.466217  
O -8.65169   -1.24278     2.11361  -0.0146364  -0.314452  -0.577011  
O -7.8482    -0.584427    3.95317   0.202744    0.205832   1.3716    
C -6.36689   -0.754534    0.81403   1.3095      0.623724   0.0582602 
C -5.10253   -0.549085    0.271838 -1.479       0.0270396 -0.560119  
C -0.25209   -0.329622   -1.7249   -1.28563    -1.01838    0.787751  
C  0.947498  -0.00321011 -2.28459   2.23135    -0.209675   0.779011  
H  5.16288    0.310216   -1.86143   0.0586726  -0.693505   0.389058  
H  4.07007   -0.724519   -2.73623   0.336536   -0.986799   0.0101402 
H  4.16972   -0.905752   -0.948247 -0.416598    0.63077   -0.0200121 
H  3.82915    2.74226    -1.00692  -0.435972    0.042413   0.0912313 
H  4.73025    2.02783    -2.28262   1.39898     0.625076  -0.656128  
H  3.24232    2.81972    -2.71692  -0.338752    0.202541   0.0381533 
H  2.08748    1.79539     0.336082  0.512158   -0.481927   0.0818802 
H  0.0902721  1.07508     1.28632  -0.204432   -0.0951571  0.850625  
H -1.51387   -1.3493      1.32854   0.687821    0.0981992 -0.436341  
H -2.93391    0.521158   -0.595199 -0.0810572  -0.471836  -0.142612  
H -3.19836   -0.388981    3.10325  -0.355279    0.145839  -0.536338  
H -5.43147   -0.570692    4.07721  -0.118756   -0.0595534  0.379837  
H -7.20433   -0.754298    0.149632 -0.445564   -0.372377   0.211449  
H -5.01769   -0.518997   -0.818386  0.0274942   0.0165642  0.426996  
H -0.936757  -0.968002   -2.27499  -0.0552297   0.227197  -0.137931  
H  1.27593   -0.454495   -3.21964  -0.394254    0.468857   0.00788243
36
Energy=-232.037695497 Properties=species:S:1:pos:R:3:forces:R:3
C -2.49618   -0.29648   -5.43761  -0.322294   0.70587    1.57112  
N -1.24932   -0.729679  -4.83351  -0.306563   1.06062   -2.80646  
C -0.71896   -1.89258   -5.50998   0.185817  -0.148433   1.07751  
C -1.00928   -0.430977  -3.51118   0.838938  -0.100146   1.55113  
C -1.22731   -1.37144   -2.47712   0.744904  -0.176225  -0.648727 
C -1.10752   -1.05206   -1.1463    0.556382  -0.178429  -0.555849 
C -0.661509   0.193732  -0.73838   0.453248  -0.237136  -1.51067  
C -0.573013   0.57436    0.617506  0.313722   1.40999    0.158383 
C -1.04685   -0.0750502  1.66269  -2.42847    0.299772  -0.574647 
C -1.30736    0.512375   2.96785   1.05148    0.222055   0.791565 
C -1.99888    1.64855    3.43721   0.014879  -0.374845  -1.60692  
C -2.02306    1.91342    4.77772   0.553561  -0.300495   0.405193 
C -1.27774    1.121      5.64215   0.175545  -0.158694   0.251771 
N -1.31682    1.40288    7.04954   0.578467   0.316514   0.730885 
O -0.554913   2.21684    7.51891   0.246919   0.360514  -0.49366  
O -2.07472    0.763785   7.72343  -0.897268  -0.705398   0.227894 
C -0.515886   0.0365388  5.22728  -0.885876   0.122846  -0.907843 
C -0.571928  -0.240097   3.86525   0.43011   -0.630696   1.29507  
C -0.28717    1.08052   -1.76617  -0.372836   0.632943   0.916202 
C -0.413375   0.801892  -3.09479  -2.01736   -0.62226   -1.20623  
H -2.73312    0.650019  -4.93076  -0.212351   0.0669543 -0.514814 
H -3.22927   -1.01216   -5.07632  -0.805632  -0.218725  -0.410214 
H -2.55304   -0.193052  -6.5294    0.54649   -0.110045   0.510124 
H -0.89404   -2.03508   -6.58224  -0.635644   0.497196   0.543093 
H  0.315278  -1.72387   -5.40305   1.73809   -0.477883  -0.0308756
H -1.00362   -2.75443   -4.92544  -0.0834304 -0.913406  -0.275436 
H -1.3139    -2.42841   -2.69902  -0.62175    0.149762  -0.248897 
H -1.22717   -1.84203   -0.449738 -0.302327  -0.411178   0.593039 
H -0.145047   1.5583     0.773333  0.0896931  0.0700923  0.128351 
H -1.61057   -0.994768   1.51496   0.413695  -0.126867   0.0515792
H -2.52893    2.33171    2.75877   0.236767  -0.585003   0.191672 
H -2.58824    2.73079    5.16826  -0.163053   0.327321   0.132935 
H -0.0312125 -0.672141   5.86415   0.2692     0.24245    0.470862 
H -0.0126026 -1.10679    3.50097  -0.232488   0.334165   0.1049   
H -0.0264463  2.0888    -1.4591    0.359965  -0.114436  -0.106887 
H -0.364197   1.5903    -3.84436   0.48947   -0.228762   0.19486  
36
Energy=-232.51414305 Properties=species:S:1:pos:R:3:forces:R:3
C -0.665495   2.87645   -4.83024    0.125351  -1.86022    0.10215   
N -1.88938    2.70625   -4.06439   -0.748687   1.15427   -0.481908  
C -2.75392    3.86591   -4.08228    0.490059  -0.233203   0.269055  
C -1.88244    1.85293   -2.98403   -0.486338  -1.15259    1.78604   
C -1.67985    2.3157    -1.66263   -0.866664   0.198224  -0.41556   
C -1.55094    1.46629   -0.590558  -0.704703   0.282706  -0.312715  
C -1.71648    0.0983468 -0.727142  -0.367748   0.298912  -1.30873   
C -1.50809   -0.827787   0.320831  -0.0492519 -1.04246   -0.794517  
C -1.17685   -0.534561   1.56299    1.09828    0.474685   0.245679  
C -0.786155  -1.49859    2.54629   -0.506106  -0.473719   0.357695  
C -0.473428  -2.8609     2.35732   -0.250704   0.428306  -0.864001  
C -0.0854267 -3.61547    3.42867   -0.109827   0.191289   0.484573  
C -0.109601  -3.05601    4.70033    0.172429   0.300665   0.722184  
N  0.306142  -3.82832    5.83714    0.596937  -0.835561  -0.147791  
O  1.45657   -4.19834    5.89141    0.508723   0.157519  -0.393974  
O -0.509106  -4.13035    6.66244   -1.01523    0.226614   0.588927  
C -0.48323   -1.74313    4.95591    0.16359    0.142321  -1.41971   
C -0.805848  -0.98976    3.83202    0.179885   0.45339    1.28505   
C -2.07964   -0.352716  -2.0107     0.611412  -0.845262   0.457764  
C -2.19509    0.460956  -3.09855    1.63673    1.51032   -0.933732  
H -0.799307   2.15403   -5.64823    0.517474   0.408575  -0.490011  
H  0.104786   2.45397   -4.19124    0.687119   0.235823  -0.114929  
H -0.364315   3.86202   -5.20958   -0.532661  -0.319844   0.445887  
H -2.68139    4.57244   -3.24786   -0.149746  -0.31457    0.303536  
H -2.35051    4.36112   -4.91988   -0.218188   1.12525   -1.14518   
H -3.77247    3.57688   -4.29326   -0.380446  -0.038664   0.266916  
H -1.80605    3.36346   -1.41732    0.619155   0.095581  -0.357381  
H -1.46746    1.91122    0.367891   0.336617   0.204659   0.669303  
H -1.56202   -1.87235    0.0352425 -0.253942  -0.0176662  0.0047191 
H -0.973392   0.499586   1.83618   -0.409106  -0.217167   0.0904086 
H -0.525028  -3.34086    1.36994    0.126638   0.466965   0.479138  
H  0.215786  -4.63254    3.30673    0.0882493 -0.388382  -0.00579862
H -0.397635  -1.23581    5.89295   -0.161907  -0.32563    0.449436  
H -1.07371    0.0597113  3.9855     0.114392  -0.388874  -0.10731   
H -2.11919   -1.42904   -2.14803   -0.369362   0.0719675 -0.0307471 
H -2.21776    0.053999  -4.10836   -0.492424   0.0257714  0.315536  
36
Energy=-232.07076962 Properties=species:S:1:pos:R:3:forces:R:3
C -6.29792   -1.98224    0.874342  -0.560569   -1.51558   -0.44895    
N -5.3854    -2.38782   -0.183094   0.325357    1.20549   -0.175488   
C -5.52097   -3.73116   -0.699671   0.126974    0.616607   0.727898   
C -4.16613   -1.74863   -0.168668   2.28883     0.465665  -0.463133   
C -3.01264   -2.34379    0.393934  -0.39529    -0.615018  -0.947074   
C -1.82025   -1.67385    0.523657  -1.27797    -1.03805   -0.931454   
C -1.64724   -0.398771   0.0122117  0.542155   -1.33453    1.882      
C -0.338003   0.054775   0.549592  -1.00628     0.404857  -2.26878    
C -0.0338262  1.28534    0.186504   0.349781    1.66361   -0.291968   
C  1.25657    1.89703    0.180097   0.575536    0.0567788  0.842404   
C  2.37698    1.41968    0.891589  -0.549479   -0.521443   0.115872   
C  3.59877    1.99614    0.685133   0.00584442  0.609381  -0.000896521
C  3.69566    3.11022   -0.139561   0.123451    0.586164  -0.562788   
N  4.97039    3.73085   -0.367582   0.722733   -0.497703  -0.374137   
O  5.44673    3.67571   -1.47817   -0.40503    -0.0166789 -0.588062   
O  5.5506     4.21965    0.560541   0.120891    0.394152   1.12352    
C  2.61325    3.67117   -0.804623  -0.632967   -1.42011    0.209151   
C  1.40072    3.01467   -0.621471  -0.0220289   0.994172  -0.685561   
C -2.74277    0.135615  -0.692861   1.40084     1.40499    0.72537    
C -3.94508   -0.494239  -0.821425  -1.24446    -0.934309   1.74858    
H -6.15521   -2.70479    1.69071   -0.0713289   0.393309   0.493384   
H -7.24612   -2.24567    0.414263  -0.785428    0.389778   0.381813   
H -6.31655   -0.950322   1.2495     0.546374   -0.485116  -0.589869   
H -5.45419   -4.56143    0.0122917  0.4619      0.0914719  0.204273   
H -6.52161   -3.70794   -1.0279    -1.41976    -0.529403  -0.814671   
H -4.8681    -3.86057   -1.54968    0.262942   -0.0730035  0.0391269  
H -2.97159   -3.41162    0.5727    -0.528846    0.0742766  0.524757   
H -0.996612  -2.22648    0.897522   0.500834   -0.200955   0.529038   
H  0.464833  -0.602554   0.864163  -0.747067   -0.188058   0.206011   
H -0.795132   1.91576   -0.270095   0.0433546  -0.188001   0.155771   
H  2.30397    0.589513   1.60814   -0.111747    0.390076  -0.550639   
H  4.47518    1.61715    1.16295    0.348656   -0.0658883  0.217789   
H  2.65963    4.44388   -1.54185    0.37352     0.40057    0.126909   
H  0.52831    3.40409   -1.15434    0.280183   -0.19445    0.212193   
H -2.64896    1.16828   -1.01489   -0.0634427  -0.128489  -0.365004   
H -4.83521    0.0470835 -1.13845    0.421551   -0.194576  -0.407379   
36
Energy=-233.760004689 Properties=species:S:1:pos:R:3:forces:R:3
C  5.80611  -2.37636    -2.42586    0.0811703    0.180064  -0.0477917 
N  5.63954  -1.16885    -1.64755    0.591774    -0.77028   -0.371392  
C  6.85874  -0.503685   -1.27539   -0.0394634   -0.304688   0.774269  
C  4.43788  -0.899408   -1.07938   -0.171982     0.552248   1.23504   
C  3.25657  -0.919621   -1.81759   -0.237355    -0.0193289 -0.239764  
C  2.05168  -0.612754   -1.22328   -0.361302    -0.0181152 -0.133876  
C  1.95809  -0.195416    0.125743   0.582662    -0.778562  -1.0388    
C  0.717823  0.146778    0.726187  -0.326707     0.577441  -0.243471  
C -0.466913  0.244679    0.0948278 -0.554981    -0.195722  -0.00517215
C -1.70708   0.686986    0.685626  -0.26885     -0.019343  -0.496243  
C -1.79974   1.22863     1.94918    0.441362     0.392217   1.73568   
C -2.97078   1.75219     2.45853   -0.228989     0.0636591 -0.369574  
C -4.15006   1.73395     1.69089    0.853711    -0.413341   0.393475  
N -5.36207   2.25683     2.22326    0.275007    -0.0380176 -1.01483   
O -5.38011   2.5669      3.37848    0.000539321  0.313528   1.46246   
O -6.2972    2.39691     1.4654    -0.355032    -0.112573  -0.381653  
C -4.12137   1.0899      0.457486  -0.0551418   -0.0940145  0.0128112 
C -2.91887   0.619014   -0.0209925 -0.0852977   -0.617028  -1.10163   
C  3.1623   -0.193125    0.846469  -0.689468     0.26685    0.355803  
C  4.3501   -0.536031    0.287339   0.432282    -0.199023  -0.610007  
H  6.58858  -2.99696    -1.95745   -0.119693     0.119388  -0.249577  
H  6.10127  -2.11066    -3.44917    0.00282585  -0.287121   0.0627366 
H  4.87851  -2.95377    -2.42801    0.13867      0.155057  -0.123424  
H  6.60974   0.261934   -0.54889    0.0894574    0.169957   0.110175  
H  7.62931  -1.18161    -0.798898  -0.668498     0.52092   -0.693079  
H  7.22455   0.00488092 -2.16049    0.550256    -0.120883  -0.14507   
H  3.32088  -1.12138    -2.88675   -0.162053    -0.131262   0.342692  
H  1.14256  -0.699987   -1.83232    0.496677     0.178688   0.311118  
H  0.774584  0.498335    1.73238    0.107179    -0.0404201  0.576011  
H -0.572737 -0.049333   -0.93644    0.0902091   -0.0805619 -0.11825   
H -0.925715  1.20817     2.62068   -0.486263     0.182194  -0.446631  
H -2.97532   2.20265     3.43609   -0.11572      0.0178714  0.0889118 
H -5.06865   0.932782   -0.0500713  0.314242     0.13593   -0.145344  
H -2.89819   0.106076   -0.995832  -0.102636     0.332455   0.451257  
H  3.15199   0.0808727   1.88835   -0.119976     0.0473706  0.187741  
H  5.22339  -0.56586     0.921343   0.101385     0.0344459 -0.124605  
36
Energy=-233.142031278 Properties=species:S:1:pos:R:3:forces:R:3
C -1.95119  -4.18139   -2.3445   -0.50584     0.308591  -0.534545 
N -1.08768  -3.17664   -2.9247   -0.903876   -0.435358  -0.427225 
C -0.569737 -3.43225   -4.24239  -0.0950341  -0.409234  -0.0791436
C -0.577234 -2.20263   -2.13087   1.17727     0.717002   0.0778167
C -1.39026  -1.42509   -1.30911  -0.0952487   0.133819   0.0614648
C -0.850583 -0.42139   -0.534214  0.157677    0.822902   0.392218 
C  0.522293 -0.0816614 -0.584964  0.0660008  -1.54234   -0.506513 
C  1.1663    0.877461   0.253536 -0.137226    0.822901   1.19018  
C  2.37546   0.879198   0.844911  0.891384   -0.968968   0.40555  
C  2.97594   1.73087    1.87474  -1.97912     1.44828   -0.579718 
C  4.30795   2.07673    1.94307   1.58975    -0.639801  -0.328967 
C  4.77151   3.13745    2.69466  -0.434685    0.217006   0.344311 
C  3.87729   3.91411    3.45458   0.405243   -0.883971  -0.661305 
N  4.35403   5.01412    4.22225   0.466607   -0.81027    0.232952 
O  3.63534   5.95759    4.37833  -0.938542    0.959067   0.0259772
O  5.45001   4.90146    4.72681   0.526817   -0.0636566 -0.0644354
C  2.54276   3.52204    3.50178   0.0776887   0.0629387  0.240187 
C  2.12507   2.48085    2.70295  -1.13689    -0.226077   0.318881 
C  1.31779  -0.887244  -1.41429   0.225993    0.337578   0.297976 
C  0.808592 -1.90797   -2.14907  -0.679095   -0.433241  -0.276816 
H -2.61102  -4.57199   -3.13751   0.026584    0.140965   0.407726 
H -2.55266  -3.72542   -1.5475    0.179682   -0.374546  -0.218924 
H -1.36417  -5.0173    -1.95654   0.015733   -0.0561385  0.182391 
H -0.724014 -4.49085   -4.42004   0.0552544  -0.2329    -0.354268 
H -1.08172  -2.87223   -5.08183   0.517589   -0.21666    1.02347  
H  0.501652 -3.26831   -4.20915   0.0319867   0.225621  -0.628944 
H -2.46698  -1.59037   -1.34504   0.327587    0.0687522  0.279961 
H -1.52361   0.123924   0.140112  0.369931   -0.0740858 -0.328593 
H  0.489346  1.66322    0.505635 -0.330761    0.727639   0.405545 
H  3.08233   0.0857471  0.666248 -0.00235553 -0.484848  -0.626948 
H  5.06186   1.46287    1.42343  -0.462501    0.413425   0.0377564
H  5.81774   3.38971    2.67671   0.068663    0.0615393  0.076886 
H  1.89699   4.02091    4.21854  -0.0881416  -0.051195  -0.36107  
H  1.06916   2.16907    2.74403   0.554714    0.298353  -0.0055827
H  2.37768  -0.701922  -1.46888   0.121453    0.116688   0.0589297
H  1.49317  -2.51904   -2.7178   -0.0642839   0.0202267 -0.0771856
36
Energy=-233.202541968 Properties=species:S:1:pos:R:3:forces:R:3
C  6.09643    2.33675    -1.72878   -0.341493  -0.131107    0.278754 
N  5.60971    0.984213   -1.88874    0.289647   0.00916827 -0.120538 
C  6.33419    0.146763   -2.80704   -0.114718  -0.366597   -0.0934619
C  4.37211    0.649523   -1.44632   -1.03718   -0.767275   -0.37355  
C  3.95922    0.925078   -0.144604   0.119814   0.0608856   0.184414 
C  2.70695    0.547808    0.289696  -0.572851   0.0500318   0.217095 
C  1.81553   -0.192284   -0.522964   1.62       1.61314    -0.355378 
C  0.517955  -0.547025   -0.0648431 -0.979306  -0.0438515   1.30913  
C -0.315238   0.176001    0.706403   1.48229   -0.698892   -0.061614 
C -1.49166   -0.373287    1.35628   -1.76379    0.440731   -0.598998 
C -1.59741   -1.0845      2.53166    1.11964   -0.733136    0.862617 
C -2.80915   -1.41473     3.10397   -0.629569   0.264819   -0.259423 
C -4.01437   -1.04263     2.48001    1.19672   -0.314801   -0.101515 
N -5.26568   -1.39813     3.05763   -0.0606361  0.843028   -0.243169 
O -5.28912   -2.32442     3.81422    0.064999  -1.08279     0.812994 
O -6.22998   -0.717179    2.78398   -0.172852   0.195283   -0.335221 
C -3.94632   -0.42662     1.2339    -0.246039  -0.1329      0.0783507
C -2.71287   -0.0845838   0.725675  -0.116816   0.393211   -0.979954 
C  2.25471   -0.447424   -1.83125   -0.757032  -0.469015    0.498013 
C  3.46684   -0.043303   -2.28784    0.846891   0.395814    0.125333 
H  5.22985    3.0061     -1.59531    0.362345  -0.130732   -0.121627 
H  6.66819    2.6366     -2.61652   -0.121558  -0.00534049  0.290748 
H  6.71326    2.40549    -0.829532   0.252212   0.177033   -0.0818606
H  7.31917   -0.00286677 -2.37879    0.414342  -0.233046    0.0619767
H  5.89156   -0.87691    -2.99832    0.232547   1.41615     0.27454  
H  6.46585    0.732043   -3.71035    0.0326468 -0.377178   -0.722593 
H  4.67443    1.38766     0.53542   -0.363517   0.0405889  -0.176849 
H  2.40674    0.839469    1.30451    0.0569199 -0.336823   -0.433254 
H  0.277634  -1.57411    -0.227851  -0.435258  -0.576084   -0.301665 
H -0.0991507  1.2043      0.945297   0.0342584  0.184793   -0.0704158
H -0.688597  -1.46136     3.02893   -0.412218   0.407979   -0.226468 
H -2.83241   -1.93394     4.04653   -0.0882859 -0.0794178   0.0513372
H -4.87491   -0.29635     0.685819   0.248274   0.255033    0.0545155
H -2.66019    0.399666   -0.262542  -0.117966  -0.19598     0.55837  
H  1.60679   -0.975959   -2.51062   -0.221204  -0.073969   -0.0378422
H  3.70933   -0.226202   -3.32382    0.178739   0.0012399   0.0372054
36
Energy=-233.211844917 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00286   -0.111206  -0.750225  -0.530166   0.224758  -0.252931 
N  6.06302   -0.0383275  0.346724   1.30488    0.693219  -0.365566 
C  6.63374   -0.161542   1.66121    0.315318  -0.429702  -0.0724786
C  4.73127   -0.136128   0.109477  -1.10055   -0.539221   0.703136 
C  4.09345    0.666641  -0.833727   0.14197    0.104021  -0.0825431
C  2.73364    0.568771  -1.03483   -0.884953   0.0837402 -0.0411552
C  1.91326   -0.282911  -0.257398   2.311      0.483833  -0.164087 
C  0.500569  -0.392961  -0.377373  -2.08737    0.866389   0.0257841
C -0.391347   0.57408   -0.0925656  0.674916   0.592548  -0.0687584
C -1.83832    0.5824    -0.164298  -0.812607  -1.04286    0.438326 
C -2.48759    0.118222  -1.28747   -0.104698  -0.44482   -1.56431  
C -3.85053   -0.094228  -1.33389   -0.488184  -0.13019    0.578136 
C -4.65113    0.181349  -0.209878   1.0883     0.0493711 -0.621801 
N -6.05785   -0.0345608 -0.24191    0.279292  -0.5496    -0.800068 
O -6.76354    0.803387   0.238555  -0.637382   0.901689   0.816698 
O -6.46493   -1.02536   -0.808514   0.0989902 -0.330314  -0.148533 
C -4.04637    0.761138   0.901427  -0.185838   0.253698  -0.220957 
C -2.67792    0.915909   0.910972   0.821582   0.783204   0.882082 
C  2.58414   -1.08545    0.678244  -0.884936  -0.0161566 -0.295952 
C  3.9282    -1.03303    0.856677   0.979877   0.364377  -0.187069 
H  6.43735   -0.293986  -1.67952    0.342585  -0.0420164  0.327672 
H  7.71696   -0.92719   -0.579582  -0.0689567  0.173566  -0.100891 
H  7.52396    0.843042  -0.858501   0.277701  -0.0621995 -0.0282266
H  6.85107   -1.21447    1.80294    0.443568  -0.485335   0.48203  
H  7.60331    0.404166   1.80378   -1.25713   -0.289415  -0.348514 
H  5.87149    0.105909   2.3846     0.178059   0.344116   0.19632  
H  4.68713    1.41456   -1.35918   -0.243746  -0.333342  -0.0715683
H  2.28752    1.18037   -1.8298     0.0331469 -0.231139   0.481171 
H  0.122171  -1.35889   -0.628429  -0.253719  -0.614437  -0.113873 
H -0.0679843  1.55519    0.214062   0.652855   0.16077    0.229644 
H -1.9218    -0.049848  -2.21853   -0.206243  -0.0538638  0.614468 
H -4.29925   -0.49987   -2.22422   -0.138596   0.0072239 -0.0556072
H -4.69383    1.12417    1.6943     0.318551  -0.215487   0.0532555
H -2.20083    1.37842    1.78978   -0.301661  -0.346073  -0.347926 
H  2.0194    -1.78103    1.27651   -0.215406  -0.0771239  0.05258  
H  4.3781    -1.72308    1.55448    0.13956    0.146769   0.0715104
36
Energy=-233.195916877 Properties=species:S:1:pos:R:3:forces:R:3
C  7.01857  -0.795139  -0.31402   -0.167393   0.258362   -0.581084 
N  6.07953   0.240701   0.0565029  0.40155    0.373351   -0.174542 
C  6.59038   1.32318    0.854567  -0.174278   0.26826     0.221845 
C  4.74755   0.0169884 -0.0666786 -1.09075    0.222692    0.6372   
C  4.18618  -0.429083  -1.26115    0.0102075 -0.0699326  -0.141239 
C  2.82571  -0.620175  -1.36953   -0.879357  -0.31169    -0.107233 
C  1.93183  -0.308817  -0.317476   1.87724    0.37585    -0.0907889
C  0.513905 -0.460724  -0.312419  -1.54121    0.101401   -0.189075 
C -0.423051  0.474742  -0.0698998 -0.212902   0.758966    1.26464  
C -1.86752   0.343681   0.143762   0.473544  -1.85126    -1.50863  
C -2.78664   1.34973    0.347835  -0.0261916  1.60275     0.603249 
C -4.14666   1.16655    0.200602  -0.0998366 -0.508421   -0.24442  
C -4.65917  -0.0949035 -0.154914   0.701871   0.772259    0.330457 
N -6.05972  -0.292016  -0.316876   0.363797   0.92094     0.499573 
O -6.46427  -1.41277   -0.422982  -0.381442  -1.35078    -0.294837 
O -6.77106   0.688109  -0.274609  -0.211992   0.432689   -0.118069 
C -3.77024  -1.16112   -0.254312  -0.0263478 -0.172159    0.257669 
C -2.42002  -0.916689  -0.136565   0.196301  -1.17512     0.124144 
C  2.52629   0.129884   0.875725  -0.700809   0.226285   -0.225392 
C  3.86785   0.280147   1.01247    0.960531  -0.0632028  -0.303447 
H  6.98356  -0.910104  -1.41054    0.160049  -0.246268    0.303201 
H  6.74141  -1.74014    0.170797   0.203033   0.0773014  -0.125059 
H  8.0356   -0.503624  -0.0410125 -0.229281  -0.0933535   0.0414555
H  7.39085   1.77695    0.280699   0.240286   0.348581   -0.124131 
H  5.85259   2.14256    1.10892    0.629802  -1.27954    -0.29492  
H  7.04384   0.86874    1.72848    0.0189552  0.418681    0.738984 
H  4.84265  -0.560325  -2.12124   -0.322856  -0.186303    0.242683 
H  2.43875  -1.02855   -2.31215    0.0163118  0.343857    0.413543 
H  0.184887 -1.46409   -0.468121  -0.19439   -0.620154   -0.340954 
H -0.147774  1.49473    0.142218   0.605286   0.265561   -0.152587 
H -2.44855   2.34023    0.694022  -0.0761878 -0.459888   -0.377839 
H -4.81626   1.99929    0.329964  -0.117967  -0.00362788  0.0346387
H -4.18954  -2.15728   -0.361447   0.251558   0.147972   -0.22631  
H -1.71764  -1.76218   -0.211751  -0.613407   0.412321   -0.0689254
H  1.90169   0.349214   1.72571   -0.211468  -0.011799    0.0577688
H  4.25388   0.565963   1.97932    0.167734   0.0754108  -0.0815668
36
Energy=-233.144995646 Properties=species:S:1:pos:R:3:forces:R:3
C  3.27759    5.14428   -1.41159   -0.198804  -0.257306    0.648454 
N  3.83388    3.82136   -1.59175    0.645654   1.24518    -0.11326  
C  4.99717    3.75459   -2.43443   -0.31895   -0.614081   -0.565028 
C  3.10016    2.72883   -1.26395   -0.251887  -1.18371    -0.588364 
C  2.50776    2.59235   -0.0104375 -0.0426326 -0.00362456  0.238941 
C  1.79201    1.4587     0.308416  -0.30303   -0.16764     0.229149 
C  1.68352    0.358903  -0.57558   -0.0294625  1.90281    -0.0291797
C  0.942639  -0.80207   -0.229054  -0.391904  -0.705538    0.940032 
C  0.0497815 -0.922472   0.770999   0.950853   0.167794    0.73069  
C -0.44259   -2.17855    1.32906   -1.24386   -0.560164   -1.48657  
C -0.428966  -2.65366    2.62236    0.818902   0.583434    1.2031   
C -1.15084   -3.75908    3.02468   -0.713493  -0.391069   -0.481935 
C -1.93399   -4.4719     2.09793    1.04424    1.10244     0.133885 
N -2.67941   -5.6177     2.4951    -0.54226    0.256337    0.835278 
O -2.24062   -6.69272    2.2073     0.463711  -0.974677   -0.568465 
O -3.68449   -5.44484    3.1496    -0.103455   0.276057    0.0133181
C -1.87901   -4.09079    0.760527   0.0894962 -0.467939    0.157527 
C -1.17485   -2.95771    0.418521   0.153538  -0.0866751  -1.08949  
C  2.28246    0.528393  -1.8334    -0.322506  -0.848418    0.366452 
C  2.95229    1.65678   -2.17856    0.392971   0.852919    0.195715 
H  2.82892    5.1917    -0.404986  -0.0230364  0.178419   -0.463818 
H  2.5104     5.3351    -2.17309    0.0536059  0.223189    0.119205 
H  4.0678     5.89727   -1.46091   -0.19166   -0.0885442  -0.0664151
H  5.64896    2.98384   -2.03808    0.18592   -0.314048   -0.0446313
H  4.78746    3.4945    -3.51554    0.190081   0.567343    0.848625 
H  5.51347    4.7005    -2.31387    0.10032    0.0391093  -0.467114 
H  2.67963    3.37509    0.728297  -0.285546  -0.245672   -0.167809 
H  1.29532    1.42413    1.28676    0.374841  -0.134799   -0.43711  
H  1.26263   -1.69476   -0.718899   0.0306675 -0.556292   -0.397861 
H -0.273535  -0.0621573  1.33357    0.0766303  0.258007    0.0556382
H  0.21947   -2.17677    3.37558   -0.457678  -0.0869143  -0.401444 
H -1.13768   -4.06019    4.05798    0.023639  -0.07878     0.0640869
H -2.34883   -4.74456    0.0314859 -0.0404862  0.388985   -0.0133963
H -1.12904   -2.65921   -0.641028  -0.18829   -0.172207    0.581839 
H  2.20436   -0.259213  -2.56434   -0.100417  -0.200904   -0.0621999
H  3.33553    1.73569   -3.18474    0.154286   0.0969807   0.0821543
36
Energy=-233.017831715 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74613    0.0302347 -1.51047   0.180873   -0.0584828   -0.557374 
N  5.6094     0.77103   -2.01124   1.24994     0.0356761   -0.12648  
C  5.92126    1.99289   -2.70203  -0.204259    0.565798     0.715088 
C  4.36722    0.462057  -1.56301  -1.10668     0.75939      0.361791 
C  3.88162   -0.843455  -1.58957   0.00174323 -0.119152    -0.0907483
C  2.60454   -1.12671   -1.15602  -0.897144   -0.272171     0.0399011
C  1.70613   -0.116462  -0.737643  1.61875     0.745027     0.267488 
C  0.409246  -0.348453  -0.188544 -1.13245    -0.996549     0.742896 
C -0.227359   0.198862   0.863587  0.642403    0.66691      0.829154 
C -1.45876   -0.141617   1.57819  -0.523177   -1.65585     -1.67042  
C -2.42771    0.772294   1.93097  -0.0703803   1.56699      0.473755 
C -3.71179    0.408409   2.28255  -0.252697   -0.74452     -0.0918211
C -4.08255   -0.948779   2.31241   1.11717     1.1632      -0.0523819
N -5.40875   -1.31313    2.67931   0.0556987  -0.656982     0.66753  
O -6.28733   -1.165      1.88108  -0.670102    0.42062     -0.825823 
O -5.56133   -1.80119    3.77792   0.165751   -0.0490161    0.253696 
C -3.09854   -1.90415    2.076    -0.300477    0.00600095   0.501361 
C -1.84349   -1.48756    1.6913    0.853447   -0.823933    -0.140162 
C  2.22554    1.18706   -0.71306  -0.543371   -0.155166     0.195401 
C  3.49534    1.47583   -1.09422   0.830007   -0.212611    -0.34779  
H  7.65323    0.390827  -2.02423  -0.364134   -0.317757     0.147164 
H  6.59908   -1.03805   -1.7155    0.284983    0.218447     0.205294 
H  6.87701    0.204571  -0.439796  0.0160279  -0.155437     0.101888 
H  4.99651    2.54362   -2.83437  -0.0801333   0.197416    -0.103456 
H  6.63866    2.66881   -2.14624  -0.496626   -0.768395    -0.585771 
H  6.27135    1.7172    -3.69061   0.504542    0.225955    -0.169008 
H  4.51424   -1.61949   -2.02027  -0.264479    0.0871174    0.361956 
H  2.2893    -2.17812   -1.14162  -0.0282444   0.497511    -0.0626136
H -0.0515406 -1.1833    -0.668056 -0.620572   -0.667538    -0.146504 
H  0.212042   1.01248    1.41685   0.610415    0.510682    -0.285324 
H -2.17566    1.84376    1.99163  -0.126442   -0.546088    -0.270305 
H -4.44108    1.1676     2.50688  -0.0740788   0.0384101    0.0562599
H -3.35055   -2.94343    2.26582   0.203204    0.117501    -0.302431 
H -1.06441   -2.24472    1.50807  -0.516209    0.344502    -0.010287 
H  1.60209    1.99603   -0.370164 -0.181514    0.031988     0.058901 
H  3.84033    2.49369   -0.991999  0.118207    0.000498217 -0.140821 
36
Energy=-233.038619183 Properties=species:S:1:pos:R:3:forces:R:3
C -3.94839  -1.45686   2.32921    0.566417  -0.100038    0.562674 
N -3.28935  -0.257884  1.85999   -1.46022   -0.269759    0.489655 
C -4.13665   0.899603  1.76136   -0.174898   0.00868037 -0.908845 
C -2.07073  -0.345783  1.27123    0.640809   0.615384   -1.10764  
C -1.0069   -1.0059    1.88228   -0.124285  -0.0433668   0.162497 
C  0.229983 -1.05538   1.27664    0.859932   0.110994   -0.334946 
C  0.503434 -0.387816  0.0591191 -1.98066   -0.349932    1.51519  
C  1.76533  -0.352973 -0.596182   2.52448    0.71688    -0.154614 
C  2.85721   0.30979  -0.171516  -0.792845   0.109091    0.728451 
C  4.18789   0.484723 -0.731254   0.250797  -0.130671   -1.92696  
C  5.11702  -0.531143 -0.674086   0.606604  -1.34082     0.690621 
C  6.28385  -0.524922 -1.41122    0.166872   0.463334   -0.37598  
C  6.58383   0.558808 -2.2573    -0.492977  -0.436992    1.02646  
N  7.79586   0.574648 -3.00331   -0.698584   0.392034   -0.477077 
O  8.62722  -0.244241 -2.74011    0.929654  -0.905389    0.397502 
O  7.90144   1.3917   -3.89197   -0.0540937  0.396351   -0.140264 
C  5.72584   1.65458  -2.2509     0.290575   0.0462187   0.101606 
C  4.55601   1.58121  -1.52786   -0.916208   0.977337    0.314879 
C -0.588804  0.260982 -0.537243   0.87617   -0.15561    -0.293587 
C -1.82378   0.280536  0.02447   -0.630659  -0.317732    0.724782 
H -3.35999  -1.86219   3.16963   -0.32303   -0.212993   -0.232889 
H -4.0012   -2.19497   1.51847   -0.113368  -0.034436    0.222879 
H -4.94734  -1.22109   2.70386    0.209908  -0.0469259  -0.170889 
H -3.66755   1.59383   1.0729    -0.0844108  0.28173    -0.065241 
H -5.17304   0.680161  1.36368    0.990068   0.124821    0.582269 
H -4.14363   1.37447   2.73619   -0.539073   0.148719    0.249869 
H -1.16327  -1.42435   2.87646    0.148678  -0.108653   -0.411363 
H  1.01952  -1.63713   1.76984   -0.214905   0.412085   -0.268307 
H  1.8123   -0.826091 -1.55179    0.0518365 -0.283419   -0.615945 
H  2.85265   0.846858  0.762665  -0.61342    0.0790776   0.513138 
H  4.96819  -1.37267   0.0222796 -0.119234   0.380085   -0.526095 
H  6.95358  -1.36604  -1.36082    0.13826   -0.00963761 -0.0347161
H  6.04966   2.55003  -2.77335   -0.344413  -0.167286   -0.0314207
H  3.87947   2.45074  -1.52065    0.332973  -0.453248   -0.151407 
H -0.453679  0.757792 -1.48361    0.156437   0.0601251  -0.167057 
H -2.62662   0.750637 -0.523213  -0.0631813  0.0439617   0.112769 
36
Energy=-232.847121609 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66942    0.87401    1.16372    0.278824  -0.659771   0.290961 
N  6.07867   -0.137879   0.315853   0.981779  -0.166369   0.743451 
C  6.96339   -0.840321  -0.574866   0.320841   0.396764  -0.0144301
C  4.72951   -0.190366   0.187714  -1.04466   -0.323521  -0.987819 
C  3.88864   -0.236194   1.29754    0.0686861 -0.132469   0.0927878
C  2.52208   -0.31943    1.14031   -0.774245   0.0156359 -0.0788787
C  1.9126    -0.43606   -0.13158    2.4635     1.24435    0.673565 
C  0.498514  -0.449983  -0.293165  -2.60608    0.479017   0.446235 
C -0.395912   0.546843  -0.15849    1.30936    0.357572   0.202228 
C -1.84943    0.576491  -0.165185  -1.05622   -1.56865    0.371818 
C -2.55212    0.435816  -1.34204   -0.0560814  0.16768   -1.52459  
C -3.91003    0.192136  -1.38216   -0.540261  -0.270911   0.589064 
C -4.64981    0.0946234 -0.189043   1.17658    0.314869  -0.597907 
N -6.05087   -0.156076  -0.213449   0.0784916 -0.485475  -0.876835 
O -6.76187    0.589907   0.393999  -0.570264   0.731796   0.922475 
O -6.45065   -1.07393   -0.896204   0.150574  -0.240428  -0.17164  
C -3.99497    0.347453   1.01269   -0.317999   0.342531  -0.192179 
C -2.63237    0.547037   1.00037    0.934836   0.452259   0.972982 
C  2.78332   -0.378163  -1.2307    -1.10619   -0.237747   0.0965145
C  4.12722   -0.25112   -1.09339    0.863128   0.0710771  0.657845 
H  7.65816    0.514967   1.49582   -0.355749   0.167569   0.078264 
H  6.02046    1.04191    2.03295    0.350764   0.125789  -0.28467  
H  6.82056    1.80268    0.608221  -0.0596083  0.180553   0.0244332
H  7.63055   -0.0900817 -0.984774   0.53216    0.0356615 -0.350996 
H  7.6072    -1.63011   -0.0827704 -0.916968   0.633476  -0.281399 
H  6.37084   -1.22291   -1.39849    0.23173   -0.519755   0.108267 
H  4.34372   -0.268758   2.28737   -0.309698   0.165082  -0.226579 
H  1.89942   -0.293418   2.04401    0.146907  -0.134734  -0.494038 
H  0.123229  -1.44572   -0.37618   -0.555799  -0.661155  -0.304177 
H -0.0749976  1.56647   -0.0223643  0.761445   0.275334   0.120367 
H -2.03794    0.570225  -2.30785   -0.165409  -0.270125   0.574006 
H -4.40031    0.0472395 -2.32936   -0.122439   0.0077027 -0.0501018
H -4.60337    0.436491   1.908      0.335449  -0.198939  -0.0229082
H -2.11577    0.750766   1.95193   -0.30957   -0.261355  -0.428328 
H  2.37716   -0.425824  -2.22743   -0.202738   0.013408  -0.12306  
H  4.72515   -0.155072  -1.98712    0.0849147 -0.0467267  0.0452732
36
Energy=-233.082084251 Properties=species:S:1:pos:R:3:forces:R:3
C  0.463529 -3.99406   3.92549   0.729434  -0.195585   0.147471  
N  1.37408  -2.87034   3.92567   0.330601  -0.605291  -0.0910554 
C  1.91256  -2.4563    5.19389   0.0866509  0.157343   0.0329738 
C  1.44295  -2.07176   2.83163   0.0987124  1.44735   -0.401049  
C  1.65166  -2.59169   1.55609   0.136753  -0.0851407  0.00154041
C  1.74771  -1.75636   0.464246  0.178585   0.520525  -0.718257  
C  1.71503  -0.346705  0.584973 -1.16171   -1.41918    1.96904   
C  1.72252   0.528549 -0.539512 -0.351243   0.751676  -1.87933   
C  0.710718  1.11129  -1.2092    0.0854752 -1.4405     0.244704  
C  0.809358  1.72407  -2.53003   0.880391   1.7761     0.449094  
C  0.157273  1.43106  -3.70794  -0.908061  -1.30386   -0.423713  
C  0.193556  2.25738  -4.81283   0.219046   0.628551   0.134277  
C  0.93429   3.45347  -4.78135  -0.214307  -1.22841    0.288443  
N  0.981681  4.29397  -5.92902   0.442199   0.40359    0.760673  
O  0.170501  4.12093  -6.79102  -0.867873  -0.35651   -0.966492  
O  1.82122   5.16759  -5.94873   0.358493   0.211363   0.0472392 
C  1.69923   3.7231   -3.65039   0.246823   0.0204364 -0.257446  
C  1.59689   2.88648  -2.56123   0.914893   0.330633   0.57278   
C  1.49498   0.147749  1.87983   0.124555   0.416554  -0.890888  
C  1.35351  -0.663353  2.95834   0.023832  -1.00235    0.542476  
H  0.961505 -4.84216   4.42504  -0.231728   0.046554  -0.214535  
H  0.216733 -4.26165   2.88993  -0.0140204  0.0836999  0.478031  
H -0.441366 -3.75806   4.49058  -0.175914   0.0111637 -0.0463033 
H  2.31441  -3.3488    5.66072   0.257656  -0.213441   0.249406  
H  2.74716  -1.69329   5.1529   -1.21942   -0.761398  -0.299314  
H  1.06848  -2.13592   5.79451   0.0645868  0.568053   0.636874  
H  1.79984  -3.66687   1.45619  -0.205682   0.325126  -0.164411  
H  1.85335  -2.21739  -0.526379  0.0611906  0.350891   0.376186  
H  2.69863   0.584917 -0.967601  0.647721   0.178523  -0.629876  
H -0.303316  1.04582  -0.85058  -0.180038  -0.215727   0.206937  
H -0.382125  0.475506 -3.81379   0.143723   0.559202   0.204806  
H -0.3707    2.00019  -5.69262   0.033734   0.0164597 -0.122969  
H  2.39479   4.55576  -3.70038  -0.255838  -0.0472956  0.257586  
H  2.20577   3.09896  -1.66794  -0.384916   0.0236426 -0.489666  
H  1.42425   1.21192   2.03226  -0.0164105  0.200228  -0.11769   
H  1.12875  -0.21033   3.91215   0.122104  -0.15298    0.112448  
36
Energy=-232.981502327 Properties=species:S:1:pos:R:3:forces:R:3
C -7.04341   -0.346166  -0.0547343 -1.11716     -0.68269   -0.31047    
N -6.04106    0.476446   0.455577   0.737613     1.12511    0.608152   
C -6.41608    1.76206    1.04421    0.485098     0.107537   0.271476   
C -4.70442    0.126199   0.327882   0.582998     1.22419   -0.253521   
C -3.85642    0.902846  -0.490844   0.0763155    0.596357   0.914828   
C -2.49365    0.679393  -0.505242  -0.564151     0.761375  -0.288548   
C -1.89354   -0.325095   0.230912  -0.303712    -0.683498   0.66019    
C -0.472706  -0.574359   0.178304   0.038371    -0.11319    0.16169    
C  0.38515    0.0436558 -0.656849  -0.567689    -0.279916   0.139605   
C  1.80307   -0.112688  -0.680222  -0.208438     0.184655  -0.325976   
C  2.43401   -1.12318   -0.0115303  1.1547      -2.5743     1.55387    
C  3.8232    -1.2634     0.10568   -0.397467     1.24045   -0.339173   
C  4.612     -0.244116  -0.450154  -0.486902    -0.338976  -0.000127067
N  6.0373    -0.205142  -0.238125  -0.430905    -0.465612  -0.395719   
O  6.55338   -1.21127    0.218132  -0.0373208    0.298078   0.0655099  
O  6.63289    0.79862   -0.567904   0.0289237    0.0665658  0.0916503  
C  3.96373    0.703621  -1.24983    1.98797      1.34888    0.0136515  
C  2.62153    0.780526  -1.37312   -0.545668    -0.240555  -0.0779305  
C -2.75444   -1.10365    1.03442    0.0126499   -0.937832   0.0790388  
C -4.13034   -0.885358   1.09433    0.850058    -0.612927  -1.38607    
H -6.66266   -1.29983   -0.425603   0.00208023   0.0702759  0.351849   
H -7.47827    0.16551   -0.881146  -0.586399     0.37535   -1.41177    
H -7.89864   -0.472914   0.608354   0.105124    -0.463842   0.605352   
H -7.39632    2.20058    0.763041   0.679996    -0.625976  -0.350004   
H -6.43922    1.59525    2.11467   -0.382214    -0.0231062  0.644037   
H -5.62882    2.52988    0.952347  -0.259895    -0.333766  -0.563481   
H -4.24181    1.80699   -0.971327  -0.000436468 -0.569522  -0.0469203  
H -1.88199    1.3641    -1.06381    0.0553168    0.0224829 -0.273138   
H -0.0934361 -1.31086    0.87686   -0.101923     0.0883789  0.056202   
H -0.0272517  0.72278   -1.36734   -0.00948789   0.478893  -0.359319   
H  1.86369   -1.94388    0.475723   0.243006     0.790637  -0.397921   
H  4.30655   -2.02685    0.682488  -0.111322    -0.254829   0.0489023  
H  4.56211    1.53126   -1.68491   -0.194525    -0.825528   0.159269   
H  2.1989     1.50499   -2.02503   -0.329467     0.529233  -0.225744   
H -2.34017   -1.98288    1.58104   -0.28241      0.86429   -0.366121   
H -4.79527   -1.64758    1.4316    -0.122731    -0.14667    0.946679   
36
Energy=-232.478346345 Properties=species:S:1:pos:R:3:forces:R:3
C -0.353317   5.56715   1.73947    0.570929   1.08744     0.072506 
N -1.24634    4.5182    1.94928   -1.89854   -1.50939     0.14333  
C -2.41276    4.68412   2.81825    0.123161   0.609032   -0.315361 
C -1.00263    3.26185   1.41282   -0.198004  -1.05335     0.807183 
C -0.727798   2.17824   2.27471   -1.03731    0.2086      0.0443288
C -0.6472     0.890277  1.78285    0.0119913  0.381899    0.707084 
C -0.783622   0.59373   0.439532  -0.718951   0.983379   -0.0828561
C -0.735112  -0.805955  0.0566731  0.0262836  0.068801   -1.03902  
C -1.69731   -1.46418  -0.618793   1.80852    0.897017    0.825223 
C -1.43284   -2.76217  -1.17059   -1.47386   -0.319226    0.126718 
C -0.229539  -3.27905  -1.5595     2.72093   -0.38377    -0.199663 
C -0.0601263 -4.48572  -2.25123   -1.508      0.214217   -0.144114 
C -1.22675   -5.16909  -2.62819    0.518666   0.806723    0.795415 
N -1.151     -6.33     -3.47959   -0.433356  -0.65685     0.136787 
O -0.89514   -7.39694  -2.94763    0.0623725  0.569851   -0.256415 
O -1.40423   -6.17772  -4.6559     0.151068   0.0570093   0.249336 
C -2.43837   -4.70586  -2.10346   -1.06057   -1.76413    -1.69155  
C -2.55565   -3.55796  -1.40263    0.335626   0.214143    0.157517 
C -1.04398    1.68802  -0.413504   0.337608  -0.304429   -0.849825 
C -1.16052    2.99632   0.0545768  1.50491   -0.896052    0.152674 
H  0.426367   5.3222    1.01552   -0.373876   0.00275867 -0.094396 
H  0.12653    5.76088   2.6701     1.09665    0.308175    1.14041  
H -0.828536   6.52419   1.52637   -0.324152   0.0905128  -0.692065 
H -2.25571    4.62519   3.91555    0.260692  -0.230968   -0.505738 
H -2.75401    5.68934   2.60077   -0.0974177  0.579935    0.221954 
H -3.29388    4.08124   2.5391     0.815397  -0.358199    0.0216222
H -0.766482   2.32114   3.35866    0.305795   0.104067   -0.463498 
H -0.540274   0.091029  2.49328    0.244295  -0.257049    0.0914604
H  0.213823  -1.29647   0.238789  -0.0657364 -0.0384065   0.156306 
H -2.63673   -0.974043 -0.734269  -0.497939  -0.115099   -0.273878 
H  0.728529  -2.76941  -1.31743   -0.856953  -0.0928411  -0.212737 
H  0.88358   -4.85251  -2.60347    0.274684   0.136854    0.156374 
H -3.37747   -5.217    -2.40206    0.755346   0.0574444   0.333938 
H -3.50201   -3.28479  -1.00484   -0.539763   0.30176     0.0777704
H -1.07579    1.5222   -1.51576   -0.122732   0.0295761   0.967365 
H -1.03606    3.82902  -0.599623  -0.717768   0.270567   -0.564185 
36
Energy=-231.943940561 Properties=species:S:1:pos:R:3:forces:R:3
C -6.73458   -0.164173 -1.54258   -0.943056   0.160747  -0.917869 
N -5.99494   -0.738636 -0.510694   0.593539  -1.70889    0.656266 
C -6.66103   -1.52788   0.531245  -0.435968   1.25355    0.504129 
C -4.61803   -0.574687 -0.457608   0.614725   0.0683636  1.31375  
C -4.04711    0.184529  0.586541  -0.342025  -1.0241     0.239477 
C -2.67759    0.225547  0.759744  -0.0320695  0.184637   0.418439 
C -1.79786   -0.423801 -0.0861138 -1.20121   -1.50343   -1.36086  
C -0.362099  -0.442769  0.0931876  0.759961   0.743793  -0.0610198
C  0.393686   0.615139 -0.260305   0.217843  -0.447221   2.63509  
C  1.7156     0.806922  0.423425  -0.755575  -0.769264  -2.41051  
C  2.30753    2.03469   0.515957   0.496872   2.77367    0.321628 
C  3.68758    2.25486   0.617109  -0.0583805 -1.39816   -0.291691 
C  4.51642    1.12435   0.54579   -0.862463   0.529746   0.360873 
N  5.94947    1.27263   0.490241   0.181729  -0.706139   0.0239805
O  6.59935    0.720277  1.36165   -0.286975   0.249235  -0.311864 
O  6.41493    1.87735  -0.452463  -0.137062   0.185892   0.243016 
C  3.89602   -0.128916  0.594447   2.24197   -0.913062  -0.12334  
C  2.558     -0.299825  0.538683  -0.528827   0.213716   0.315209 
C -2.38105   -1.16777  -1.13459    0.2408     0.0413666 -0.768173 
C -3.7604    -1.25383  -1.31987    0.825481   1.48841   -0.171237 
H -6.12795    0.436457 -2.2232     0.0586625 -0.37444    0.0524928
H -7.44723    0.487021 -1.09319   -0.859608   1.23054    0.392221 
H -7.37464   -0.868771 -2.07271    0.251544  -0.460275  -0.606793 
H -6.31015   -2.54048   0.820631   0.159922   0.572668  -0.908139 
H -6.55149   -0.893693  1.40305    0.0669511 -0.135892   0.950767 
H -7.75641   -1.54142   0.398115   0.523249  -0.243831  -0.52481  
H -4.68527    0.58846   1.37803    0.204421   0.0939681 -0.539363 
H -2.29995    0.731307  1.62953    0.233922   0.303369   0.0922252
H  0.113044  -1.30521   0.545605  -0.327449   0.0405921  0.170797 
H -0.0963723  1.42441  -0.751221   0.115733   0.588485  -0.0991977
H  1.70678    2.96977   0.546503   0.180161  -0.844284  -0.270855 
H  4.14514    3.22423   0.629409  -0.186444   0.253613   0.0838258
H  4.52792   -1.03858   0.519846  -0.279025   0.729927   0.318693 
H  2.15429   -1.27945   0.614946  -0.156817  -0.549891  -0.276442 
H -1.7203    -1.63944  -1.89906   -0.509966   0.302138   0.794402 
H -4.17369   -1.53313  -2.26224   -0.0645713 -0.929557  -0.245116 
36
Energy=-232.471853831 Properties=species:S:1:pos:R:3:forces:R:3
C -5.61585     3.11578     2.08984  -1.27093    0.0347731 -0.0538545 
N -4.69735     2.21036     2.62287   1.34      -1.8359     0.547034  
C -4.56519     2.0103      4.0703   -0.212626   1.52438    0.131303  
C -3.81102     1.53144     1.7988    1.45642   -0.127446   0.237109  
C -2.43789     1.85663     1.83554  -0.319432  -0.625243   0.810642  
C -1.51406     1.08896     1.15399   0.310475   0.319152   0.259288  
C -1.87294     0.00485426  0.374908 -1.68797   -0.392208   0.349877  
C -0.93113    -0.830691   -0.335193  0.927629  -0.05197   -0.750123  
C -0.0903956  -0.325592   -1.25898  -0.768527   0.285711   0.660346  
C  0.959152   -0.996041   -1.95665   0.115181  -0.134292  -0.181912  
C  0.908303   -2.3489     -2.13975  -0.480552  -2.98564   -0.345384  
C  1.93512    -3.12268    -2.69667   0.771142   1.14019    0.478744  
C  3.12653    -2.45535    -3.02118  -0.88293    0.297865  -0.00851396
N  4.30177    -3.16988    -3.45313  -0.128025  -0.501744   0.0653591 
O  4.72743    -4.0156     -2.68476  -0.14527    0.296284  -0.27358   
O  4.75685    -2.93014    -4.55151  -0.0181294  0.202127   0.274113  
C  3.11428    -1.05738    -2.9621    2.36971   -0.186542  -0.453001  
C  2.08598    -0.342633   -2.45779  -0.88772    0.198945   0.210232  
C -3.25054    -0.301013    0.335214 -0.384399  -0.265374  -0.650635  
C -4.20566     0.435593    1.03484   0.944412   0.711358  -1.26177   
H -5.45506     4.16395     2.34961   0.362007   0.208425  -0.158453  
H -6.55315     2.82588     2.50371  -1.50869    0.187554   0.621111  
H -5.78686     2.97649     1.02282   0.671776   0.184776  -0.10507   
H -3.78599     1.33923     4.4883   -0.59394    0.203013  -1.09659   
H -4.32955     3.0145      4.40239   0.458716   0.502516   0.834551  
H -5.5254      1.82314     4.58093   0.0616974 -0.535587  -0.550155  
H -2.07271     2.59771     2.55269  -0.271299  -0.0677433 -0.497671  
H -0.473573    1.3157      1.29864   0.311634   0.0997359 -0.205304  
H -0.891483   -1.889      -0.105714 -0.138237   0.0691404  0.104316  
H -0.191558    0.707799   -1.49971   0.0348717  0.742804   0.0410985 
H  0.00386701 -2.93867    -1.87444   0.606687   0.684748  -0.0727321 
H  1.90827    -4.19101    -2.78114  -0.27154   -0.152927  -0.0119911 
H  4.04973    -0.506865   -3.19492  -0.66136   -0.512498  -0.148371  
H  2.13084     0.718559   -2.47564   0.0476761  0.63422    0.22199   
H -3.60844    -1.10867    -0.345279  0.395496   0.580262   0.687785  
H -5.23472     0.408736    0.756997 -0.553959  -0.732868   0.290212  
36
Energy=-232.231199412 Properties=species:S:1:pos:R:3:forces:R:3
C -4.24948    4.96973   0.71722   -0.0792172   1.1677     0.201456 
N -4.03234    4.01134  -0.272303   0.0802349  -1.22296   -1.54367  
C -4.69547    4.0978   -1.57435    0.138203    0.489243   0.0906182
C -3.29282    2.87343   0.0172709 -0.518087   -1.33471   -0.35595  
C -3.93828    1.61929   0.0733061  0.110678    0.250916  -0.970833 
C -3.20532    0.454942  0.193018  -0.822013    0.273198  -0.103546 
C -1.82767    0.447883  0.307414  -0.242908    0.799051  -0.935222 
C -1.16877   -0.844719  0.366723   1.31689    -0.222992   0.46073  
C -0.178282  -1.25177  -0.450944   1.34387     1.02282    1.52109  
C  0.953886  -2.16063  -0.125187  -2.24187    -0.306786  -0.256763 
C  1.35797   -2.93265  -1.17736    1.22864    -1.37793   -2.61672  
C  2.06114   -4.13928  -1.06416   -0.438434    0.294744   1.18625  
C  2.2998    -4.61402   0.234983   0.0649027   0.638179  -0.644796 
N  2.88602   -5.91493   0.441998  -0.205906    0.216934   0.693696 
O  3.70373   -6.01582   1.34087   -0.203896    0.0212514 -0.311401 
O  2.47913   -6.83182  -0.239749   0.178369    0.150254  -0.188321 
C  2.00891   -3.74981   1.29633    0.750653   -1.79449    1.36543  
C  1.36736   -2.57191   1.14277   -0.504312    0.874158  -0.327088 
C -1.19562    1.70946   0.264299   0.870019   -0.182984   0.453754 
C -1.90359    2.90141   0.114839  -0.269889   -1.02181    1.41793  
H -4.91339    4.6591    1.52637    0.118856   -0.204656   0.258748 
H -4.70852    5.79752   0.229449  -0.7706      0.892722  -0.313806 
H -3.32456    5.4102    1.08825    0.308699   -0.380944   0.493305 
H -5.78913    3.91154  -1.61211    0.474231   -0.208254   0.315123 
H -4.53861    5.12558  -1.87979   -0.2647      0.551019  -0.169462 
H -4.19862    3.54213  -2.38806   -0.125361   -0.351401   0.826888 
H -5.00242    1.54316  -0.168897   0.359759    0.176075   0.392641 
H -3.7358    -0.477279  0.125973  -0.0759565  -0.287009   0.199341 
H -1.43454   -1.4558    1.22124    0.0261855  -0.0481377  0.0624425
H  0.0220802 -0.655481 -1.31139    0.00591745  0.344994  -0.609774 
H  1.17193   -2.62589  -2.22974   -0.173416   -0.0761768  0.892517 
H  2.32131   -4.7667   -1.89352    0.0125978   0.0865239 -0.278975 
H  2.17022   -4.1089    2.3343     0.223213    0.210733  -0.806725 
H  1.20971   -1.95025   1.98961   -0.385061    0.303646   0.499743 
H -0.0962535  1.77272   0.439997  -0.907579   -0.154706  -0.313826 
H -1.47609    3.8359    0.399172   0.617285    0.411782  -0.584833 
36
Energy=-232.571082233 Properties=species:S:1:pos:R:3:forces:R:3
C -5.50119   -1.6796    -3.71206  -0.857869   -0.8324      0.542529  
N -4.5662    -0.670155  -3.4754    1.09245     2.18402    -1.18986   
C -4.44251    0.408976  -4.45686  -0.380813   -0.00366416 -0.0195268 
C -3.64712   -0.720347  -2.43696   1.26763     0.044753   -0.264861  
C -2.27882   -0.91073   -2.72695  -0.362058    0.971714   -0.256196  
C -1.32624   -0.798253  -1.73336   0.00194191  0.111704   -0.710761  
C -1.64964   -0.541736  -0.414018 -1.27099     0.426386   -0.770019  
C -0.560697  -0.440703   0.536481 -0.0609316   0.370576    1.04946   
C  0.133049   0.669988   0.853375 -1.13975    -1.95059    -0.298009  
C  1.03468    0.669274   1.96901   0.722834    1.04042    -0.69008   
C  0.995958  -0.132817   3.07423  -0.531576   -2.18456     1.8211    
C  1.80124    0.0259153  4.20982   0.024122    1.16223    -0.798926  
C  2.65738    1.13801    4.22898  -0.181565   -0.794433   -0.396244  
N  3.42264    1.46275    5.40712  -0.337097    0.544549   -0.379946  
O  4.05465    2.50499    5.37376   0.0229935  -0.35336     0.106287  
O  3.33439    0.728594   6.36849   0.0948023  -0.0436934  -0.109431  
C  2.79008    1.86485    3.04069   1.31759     1.73165     1.25502   
C  2.02394    1.65356    1.94936  -0.153243   -0.238718   -0.0225816 
C -3.02248   -0.367577  -0.134897  0.0163993  -0.398291    0.969994  
C -4.00667   -0.445522  -1.11959   0.990151   -1.34516     0.274394  
H -6.29031   -1.41095   -4.41713   0.391604    0.005983   -0.0896158 
H -5.95955   -1.82388   -2.76181  -1.10862    -0.386021    1.03675   
H -5.08491   -2.66594   -3.91458   0.347786   -0.149686   -0.786934  
H -3.91467    0.187915  -5.40803   0.0473545  -0.137109    0.542353  
H -5.4692     0.643897  -4.71169  -0.395644    0.0322422  -0.433487  
H -4.08466    1.37104   -4.05171   0.400936   -0.745043    0.199488  
H -1.94411   -0.958343  -3.76741  -0.264568   -0.30376     0.410702  
H -0.293137  -0.848525  -2.0251    0.294027   -0.222221    0.06036   
H -0.378857  -1.35435    1.09005   0.0720278  -0.024509    0.0784321 
H -0.0308798  1.53669    0.255013  0.172599    0.559983   -0.00821672
H  0.317431  -1.01171    3.13218   0.281091    0.813611   -0.219324  
H  1.72128   -0.572979   5.09533  -0.10685    -0.270348   -0.0101993 
H  3.44595    2.76046    3.03531  -0.167183   -0.838652    0.138539  
H  2.20301    2.22092    1.06931  -0.0850496   0.424369   -0.46464   
H -3.35056   -0.24615    0.923919  0.373355    0.062848   -0.903017  
H -5.02563   -0.632079  -0.867036 -0.527896    0.735178    0.336459  
36
Energy=-232.748147768 Properties=species:S:1:pos:R:3:forces:R:3
C -5.1384   -2.56182      3.46133   -0.287898  -0.235769   1.20886  
N -4.96757  -1.37234      2.75216    0.769922   2.01071   -0.541506 
C -6.06668  -0.417603     2.56989   -0.935412  -1.21079   -0.356812 
C -3.76171  -1.09439      2.12428    0.0706906  0.482283  -1.30009  
C -3.69012  -1.11386      0.714637  -0.385279   1.00343    0.183958 
C -2.55322  -0.680356     0.0613359 -0.919455  -0.104996  -0.286187 
C -1.42344  -0.251586     0.732765   0.141474   0.0924472  0.921647 
C -0.230775  0.156273     0.0291869 -0.0237017  0.10802    0.279388 
C -0.101069  0.217235    -1.31051    0.0960025 -0.148132   1.08131  
C  1.06733   0.707799    -1.96966   -0.496157  -0.473028  -0.609761 
C  2.15139   1.24878     -1.33841    2.29542    0.923607   1.87543  
C  3.23966   1.84949     -1.98499   -1.08135   -0.158615  -0.831406 
C  3.16428   1.95993     -3.38221   -0.13611   -0.316024   0.585646 
N  4.14886   2.70994     -4.12117    0.0941453 -0.642768   0.174639 
O  5.26342   2.79039     -3.63324   -0.313654   0.182933  -0.041233 
O  3.82075   3.1676      -5.19538   -0.0363388  0.0445495  0.0256875
C  2.12319   1.27948     -4.02335    0.55118    1.23976   -2.08491  
C  1.11281   0.673512    -3.36414   -0.0996903 -0.199917   0.349658 
C -1.50303  -0.250503     2.14223    0.743894  -0.322472   0.561223 
C -2.64576  -0.653884     2.832      0.987687  -1.05429   -0.995422 
H -5.70962  -3.33987      2.95108    0.160889  -0.204331  -0.350318 
H -5.68393  -2.28732      4.33364   -1.01495   -0.0812806  1.12895  
H -4.20986  -2.94255      3.88563    0.251852  -0.160255  -0.608909 
H -5.91016   0.55171      2.05206    0.70302   -0.889812   0.572127 
H -6.75121  -0.995398     1.96014   -0.850173   0.178922  -0.688252 
H -6.66172  -0.254833     3.48487    0.757063   0.150655   0.144398 
H -4.5953   -1.28908      0.125725   0.394265  -0.269825   0.32348  
H -2.58788  -0.616935    -1.01091    0.0196201 -0.225561  -0.194646 
H  0.606418  0.440916     0.655558  -0.136981   0.0247779  0.033888 
H -0.924117 -0.12027     -1.89768   -0.15132   -0.0116116 -0.56253  
H  2.2551    1.21977     -0.231781  -0.325468   0.0404544 -0.855089 
H  4.05667   2.32354     -1.47807    0.079653  -0.0716494  0.267619 
H  2.03002   1.36707     -5.12606    0.413774  -0.16816    0.728255 
H  0.37353   0.146004    -3.91519   -0.559396  -0.171528  -0.268493 
H -0.594232  0.000706405  2.73759   -0.790613  -0.0522763 -0.561137 
H -2.596    -0.952079     3.85448    0.0133904  0.690551   0.690546 
36
Energy=-232.281661305 Properties=species:S:1:pos:R:3:forces:R:3
C -1.26784    4.02986  -4.26247  -0.250811   0.547027  -1.06994   
N -0.771717   3.92505  -2.96451   0.500759   0.0595493  2.75771   
C  0.119929   4.93462  -2.38477   0.18685    0.33506   -1.40073   
C -1.0765     2.82488  -2.17563   0.796544  -0.545789   0.776305  
C -0.0528396  1.92288  -1.81354   0.0463725  0.862756   0.632827  
C -0.291821   0.917662 -0.897195  0.608929   0.100088  -0.181493  
C -1.53218    0.709201 -0.323504 -1.2073     1.04578   -0.365     
C -1.80444   -0.344418  0.625749  0.48567   -0.213986  -0.0953479 
C -1.20573   -1.55054   0.579408 -0.772026   2.37945    1.17386   
C -1.44562   -2.42873   1.71123   0.223047  -1.53906   -1.25979   
C -1.15615   -2.26704   3.03653   0.464334   1.42573    2.13985   
C -1.17024   -3.29175   3.99204  -0.214053  -0.864648  -1.25635   
C -1.43426   -4.5891    3.5259   -0.134166   1.19189   -0.164811  
N -1.30738   -5.72372   4.40609  -0.550639  -0.454753   0.0491826 
O -2.14445   -5.84517   5.28437   0.505478   0.220041  -0.281631  
O -0.411888  -6.50974   4.17965  -0.114138   0.217467   0.0246292 
C -1.86635   -4.71829   2.2013    0.251153  -2.63612    0.4964    
C -1.88017   -3.6959    1.31975  -0.0156626  0.307618   0.240936  
C -2.55069    1.60926  -0.70487  -0.79508   -0.168771  -0.186121  
C -2.3353     2.65245  -1.6047    0.0756543 -1.70545   -0.408757  
H -2.01042    3.26425  -4.49575  -0.0533253  0.26807    0.296152  
H -0.445907   3.88762  -4.92433   0.982405  -0.480032  -1.21125   
H -1.60631    5.02941  -4.53357  -0.69024    0.209239   0.296868  
H  0.905515   4.63079  -1.66175  -0.965935  -0.341108  -0.417556  
H  0.628041   5.30697  -3.26648   0.755041   0.284365  -0.244968  
H -0.388403   5.84238  -2.0169   -0.339795  -0.539399   0.385717  
H  0.981402   2.12689  -2.10609  -0.497489  -0.194364  -0.196678  
H  0.545628   0.32468  -0.577832  0.136888  -0.322505  -0.00750332
H -2.52276   -0.139827  1.41087   0.0304149  0.0652647 -0.0915104 
H -0.545123  -1.73792  -0.235801  0.236165  -0.656412  -0.0652467 
H -0.909671  -1.26942   3.46106  -0.0183556 -0.60359   -0.648604  
H -0.883879  -3.16536   5.01733  -0.0086706  0.324081   0.108184  
H -2.0628    -5.73554   1.80262  -0.0929306  0.635141   0.514729  
H -2.25342   -3.85895   0.338647  0.0118369 -0.0775198 -0.623115  
H -3.59139    1.4371   -0.343231  0.951927   0.183278  -0.151977  
H -3.14725    3.11096  -2.12177  -0.528853   0.681606   0.435026  
36
Energy=-232.457641169 Properties=species:S:1:pos:R:3:forces:R:3
C  3.4632    0.336866  -3.47862    0.228558    0.0611557 -1.44421    
N  2.92709   1.09516   -2.43724    0.222284    1.28301    0.63378    
C  3.74756   2.1607    -1.8551    -0.141107   -0.950575   1.14166    
C  1.67755   0.790358  -1.91633   -0.113671    0.0785494  1.53861    
C  1.57884   0.243077  -0.6189     0.112951    1.08363    0.075475   
C  0.347927  0.0864479 -0.0125968  0.475802   -0.161117   0.418628   
C -0.840706  0.407362  -0.641263  -0.108956    0.487551  -1.63428    
C -2.13882   0.243574  -0.0298063 -0.443082   -0.168699   0.659331   
C -2.44739  -0.799715   0.764973   0.353562    1.34003    1.87403    
C -3.48888  -0.847688   1.82817    0.124742    0.172033  -2.26982    
C -4.03657  -2.08593    2.01025   -0.880329   -3.06018    0.721657   
C -5.29009  -2.33245    2.58571    0.198295    1.20978   -0.149026   
C -6.05991  -1.211      2.93187    0.693328   -0.462793   0.218603   
N -7.41492  -1.35885    3.40216    0.205836    0.497735  -0.592852   
O -8.06577  -0.333542   3.51147    0.0519613  -0.267997   0.189155   
O -7.83914  -2.47986    3.58757    0.0762309   0.03318    0.112859   
C -5.43369   0.0389148  2.87264   -2.05947     0.93666    0.524295   
C -4.204     0.231378   2.34975    0.879291   -0.0383263 -0.382998   
C -0.72887   0.940334  -1.94371   -0.432164   -0.139912  -0.717361   
C  0.49953   1.13862   -2.57302   -0.590313   -1.52932    0.394798   
H  4.21586  -0.399383  -3.18975   -0.120889   -0.350936   0.222023   
H  3.93835   1.04282   -4.11873    0.999354    0.582372  -0.906804   
H  2.7021   -0.0860643 -4.13361   -0.198611   -0.493528   0.395991   
H  3.86163   3.14457   -2.35629   -0.330074   -0.866697  -0.392545   
H  3.29194   2.34797   -0.889917  -0.273291    0.441369   0.262597   
H  4.74093   1.77732   -1.56524   -0.00601238  0.0665197 -0.57278    
H  2.47954   0.117664  -0.0107392 -0.291905   -0.226091  -0.423325   
H  0.334462 -0.236004   1.01248   -0.110186   -0.277175   0.213368   
H -2.88776   1.00304   -0.221001   0.0983947   0.0633975  0.00398748 
H -1.70663  -1.55593    0.889428   0.34994    -0.591993  -0.116988   
H -3.48915  -3.01176    1.72851   -0.258512    0.872512  -0.0868481  
H -5.7355   -3.30392    2.66963    0.130342   -0.243261  -0.000198365
H -6.02678   0.943445   3.12247    0.356292   -0.783397   0.144359   
H -3.77622   1.20355    2.36847    0.226853    0.59808   -0.253703   
H -1.65558   1.1349    -2.53262    0.768678   -0.0511161  0.617851   
H  0.567496  1.22951   -3.63321   -0.194124    0.855551  -0.419316   
36
Energy=-231.982584488 Properties=species:S:1:pos:R:3:forces:R:3
C -5.7923   -2.63175   2.20724   -1.36764     0.254962   0.13539  
N -4.47532  -3.00103   1.94058    0.813373   -1.87887   -0.913796 
C -4.09086  -4.40102   2.14299    0.738796    0.676782   1.06137  
C -3.54826  -2.07042   1.49325    1.22735    -0.256538   0.464954 
C -2.46207  -1.71597   2.32219    0.128545   -0.857116  -0.386138 
C -1.4384   -0.92362   1.84101   -0.0453004  -0.491438   0.62519  
C -1.43535  -0.403323  0.560249   0.0121724  -1.14905   -0.846315 
C -0.268624  0.320904  0.0825341 -0.840097    0.196862  -0.346598 
C -0.225794  0.873422 -1.14557    0.0653828   0.90267    2.3876   
C  0.735702  1.99155  -1.28209    0.2833     -1.45008   -1.79227  
C  0.484256  3.32976  -1.39314   -1.37952     2.1258     0.328723 
C  1.35547   4.26529  -1.96673    0.911377   -1.1911    -0.349623 
C  2.54078   3.76587  -2.52861   -0.645371   -0.290095   1.03022  
N  3.44137   4.61308  -3.27019   -0.145103    0.352414  -0.570229 
O  3.38213   4.52028  -4.48456    0.169016   -0.0726997  0.511154 
O  4.14355   5.39253  -2.66158   -0.206934   -0.315975  -0.0508245
C  2.85004   2.42344  -2.28326    1.99034     0.485136  -1.55099  
C  1.9999    1.56068  -1.687     -0.235255    0.175691   0.485328 
C -2.53425  -0.753651 -0.253754  -0.461485    0.675702  -0.489691 
C -3.56922  -1.57519   0.191493   0.348333    1.68647    0.644144 
H -6.07068  -1.69193   1.72636   -0.0528544  -0.210087  -0.199672 
H -5.86769  -2.48509   3.25922   -0.335936    0.585873   1.49216  
H -6.52755  -3.41719   2.03502   -0.0248933  -0.0760286 -0.752296 
H -4.21417  -5.16284   1.3451    -0.4291      0.861244   0.0628691
H -3.03215  -4.34607   2.36739    0.527897   -0.253172  -0.234758 
H -4.50255  -4.78945   3.0903    -0.410469    0.107271  -0.424177 
H -2.32471  -2.2182    3.28436   -0.309122    0.407971  -0.24482  
H -0.586002 -0.769528  2.4771     0.174891    0.253632   0.178414 
H  0.531801  0.5262    0.783553  -0.242092    0.0286194  0.107987 
H -1.00016   0.608752 -1.82849    0.0151583   0.515204  -0.584387 
H -0.450332  3.7815   -0.994785   0.472397   -0.656666  -0.397445 
H  1.12312   5.303    -2.10225   -0.248015    0.118997   0.216735 
H  3.77197   1.9991   -2.73305   -0.458009    0.502551   0.458777 
H  2.31468   0.563093 -1.50206    0.00873571 -0.647311  -0.0992221
H -2.63025  -0.293064 -1.26475    0.0724907  -0.599107   0.861248 
H -4.52043  -1.57362  -0.290233  -0.122372   -0.518518  -0.819005 
36
Energy=-233.545735976 Properties=species:S:1:pos:R:3:forces:R:3
C  0.16501    4.53069   3.34931  -0.876458  -0.414158    0.600683 
N  1.09626    4.388     2.28452   0.805361   2.14377    -0.182891 
C  1.4794     5.63391   1.61892   0.55619   -0.433062    0.500957 
C  1.28166    3.20569   1.62829  -1.08354   -0.906289    0.215326 
C  0.166269   2.40352   1.31295   0.469006   0.23956    -0.297138 
C  0.30932    1.21747   0.645581 -0.0729576 -0.546977   -0.425889 
C  1.57558    0.74309   0.249158  0.0182455  0.139079    0.0896464
C  1.80966   -0.488891 -0.488321 -0.699828  -0.00323023 -0.212815 
C  0.903394  -1.49037  -0.631761 -0.238724   0.426815    0.577373 
C  1.05043   -2.72894  -1.33823   0.35      -0.453868   -0.510393 
C  2.19193   -3.04552  -2.10724   0.242513  -0.305411   -0.152103 
C  2.33079   -4.23649  -2.81325  -0.0772938  0.370048    0.0538343
C  1.2971    -5.17152  -2.72747  -0.0328026  0.151487    0.462727 
N  1.41378   -6.45293  -3.33298   0.467611  -0.333302   -0.719843 
O  2.39003   -6.66799  -4.04818  -0.375166   0.289283    0.424738 
O  0.544493  -7.2828   -3.13784  -0.0661999  0.169369    0.154242 
C  0.182187  -4.89711  -1.92399  -0.336714  -0.669331    0.0539433
C  0.0298622 -3.70566  -1.27167   0.309925   0.544755    0.254474 
C  2.66686    1.55734   0.618666 -0.108031  -1.60902    -1.02838  
C  2.53527    2.69411   1.32896   0.738948   1.23981     0.570918 
H  0.698268   4.46984   4.31653  -0.193016   0.227048   -0.17951  
H -0.490044   3.65251   3.2875   -0.194116   0.338457    0.461209 
H -0.460325   5.46117   3.33744   0.648016  -0.717765   -0.24521  
H  2.06952    6.33393   2.25686  -0.671416  -0.487759   -0.144371 
H  2.1098     5.37227   0.792215  0.443417  -0.109898   -0.5031   
H  0.596972   6.11085   1.19809  -0.148431   0.317002    0.194965 
H -0.813624   2.80341   1.48848  -0.270879  -0.0733207   0.089787 
H -0.593727   0.692435  0.341485  0.243772  -0.0219989   0.108691 
H  2.74848   -0.578396 -1.02286   0.0544728  0.137988    0.289143 
H -0.0565099 -1.40929  -0.109162  0.362075   0.0687928  -0.137867 
H  3.03233   -2.36301  -2.11175  -0.166262   0.02558    -0.103762 
H  3.21263   -4.45242  -3.43299  -0.504233   0.135268    0.447292 
H -0.559835  -5.6807   -1.77076   0.169591   0.169204   -0.267255 
H -0.838138  -3.51799  -0.638934  0.230863  -0.09988    -0.281362 
H  3.63525    1.22555   0.292426  0.356672  -0.0839533   0.153675 
H  3.43667    3.19257   1.69323  -0.35061    0.13591    -0.311732 
36
Energy=-233.073825594 Properties=species:S:1:pos:R:3:forces:R:3
C -1.12322   -5.20397   0.856422 -1.13611    0.184242  -0.304406  
N -0.163066  -4.42041   1.55464   0.990824  -1.29957    1.17438   
C -0.085833  -4.6182    3.00278   0.520061  -0.250832  -0.669085  
C  0.368046  -3.28451   1.01565  -0.564104   0.660339  -1.16244   
C -0.472285  -2.37812   0.337933  0.319225  -0.295433   0.528444  
C  0.0196974 -1.22278  -0.205874  0.192308   0.756522   0.0442555 
C  1.38622   -0.890444 -0.117734 -1.11909    0.114606   0.782039  
C  1.86682    0.423595 -0.552232  0.565006   0.593655  -0.00569201
C  1.35171    1.66968  -0.38855  -1.71968   -1.27558    0.0890102 
C  1.77852    2.92975  -0.934717  1.44794    0.62936   -0.351701  
C  0.954519   3.98733  -1.37878  -0.134617  -0.199791   0.301036  
C  1.45357    5.1919   -1.86466   0.126349  -0.226423   0.088671  
C  2.8391     5.3655   -1.88303  -0.378171  -0.44848    0.476956  
N  3.40507    6.61118  -2.27096   1.03956    0.695364  -0.626615  
O  4.38594    6.58833  -3.01137  -0.576391  -0.280175   0.522789  
O  2.92553    7.64589  -1.84453  -0.311501  -0.43724   -0.0310781 
C  3.66943    4.34802  -1.39395   0.757472   0.590693  -0.231066  
C  3.17539    3.14867  -0.962946 -0.508848  -0.162675   0.0380313 
C  2.19721   -1.84311   0.534311  0.511191   2.01238   -1.18484   
C  1.72719   -3.00958   1.01649   0.232401  -1.30276    0.727091  
H -1.23567   -4.83894  -0.181698  0.233233  -0.311114   0.453111  
H -2.06475   -4.98797   1.37696  -0.564483  -0.598591  -0.273733  
H -0.957133  -6.31255   0.835442  0.236448   0.94288    0.221679  
H  0.524814  -5.49655   3.32036  -0.622946   0.291467  -0.389568  
H  0.390027  -3.75187   3.41788   0.349846   0.492571   0.259398  
H -1.09119   -4.64899   3.41697  -0.132547  -0.353643   0.0864093 
H -1.53153   -2.545     0.370434 -0.244638  -0.0944146 -0.204777  
H -0.69146   -0.515451 -0.627257  0.274516  -0.0922846 -0.107833  
H  2.82932    0.336652 -1.04332   0.15459    0.175679  -0.136687  
H  0.385868   1.77666   0.118203  0.0930916 -0.35813   -0.0831943 
H -0.120368   3.89311  -1.29017   0.0331716 -0.17494   -0.120423  
H  0.797843   5.99199  -2.23644   0.339323  -0.52543    0.31041   
H  4.73832    4.5412   -1.30316  -0.240524   0.0179059 -0.236207  
H  3.83753    2.37572  -0.571646 -0.191698   0.35421   -0.175986  
H  3.23519   -1.58658   0.639628  0.382476  -0.102598  -0.042092  
H  2.44067   -3.75182   1.38215  -0.35368    0.278232   0.233717  
36
Energy=-232.662963159 Properties=species:S:1:pos:R:3:forces:R:3
C  0.707178   1.94346    5.53175  -0.484406   0.370059    0.346182  
N  1.55331    1.10136    4.75897   1.55827   -0.370756    0.81992   
C  2.96662    1.01609    5.13394  -0.434195   0.25342     0.00547888
C  1.23858    0.762463   3.47485  -1.1363     0.738221   -1.08052   
C  0.676065   1.73061    2.61853   0.462263  -0.478345    0.411301  
C  0.35772    1.43349    1.32124  -0.0634293 -0.323127   -1.06195   
C  0.572425   0.147901   0.785731  1.8667     0.716447    0.428868  
C  0.549131  -0.12953   -0.672028 -0.384174  -0.669748   -0.974591  
C  1.48905   -0.300848  -1.63746   0.665426   0.7874      2.345     
C  1.3935    -0.63469   -3.0324   -1.28177   -0.550065   -1.41526   
C  2.1587    -1.63859   -3.66586  -0.0309687  0.18963     0.322428  
C  1.99435   -1.99594   -5.00056  -0.0948502  0.352714   -0.15565   
C  1.00091   -1.34401   -5.7342    0.0448743  0.22571     1.15071   
N  0.712189  -1.72173   -7.0745   -0.607551  -0.89967    -1.53031   
O -0.135601  -2.59441   -7.2492    0.605627   0.717132    0.484159  
O  1.3102    -1.19099   -7.99272  -0.0276083  0.0325831   0.628185  
C  0.195164  -0.384875  -5.10592  -0.423589  -0.127308   -0.97088   
C  0.393329  -0.0040545 -3.80824   0.335955  -0.331909    0.78902   
C  1.10045   -0.800009   1.68745  -0.594906  -0.0280762  -2.1989    
C  1.35744   -0.527938   2.98129   0.359841  -0.389267    1.53639   
H  0.903222   1.74428    6.60202  -0.0653337  0.226145   -0.407662  
H -0.317575   1.60989    5.32507   0.0581106  0.336871    0.0718896 
H  0.781923   3.04696    5.34823   0.0621205 -0.606107    0.0790473 
H  3.68152    1.53343    4.45091  -0.611614  -0.49113     0.103906  
H  3.03512    1.51592    6.07986   0.258999   0.277541    0.591391  
H  3.24695   -0.0202505  5.30905   0.197949  -0.0990819  -0.339299  
H  0.623921   2.74531    2.96288  -0.231675   0.1927      0.0799397 
H  0.0216458  2.24614    0.680718 -0.0623797 -0.25427    -0.00143797
H -0.478165  -0.370579  -0.920382 -0.224537  -0.00226547 -0.568136  
H  2.53459   -0.0748977 -1.39897  -0.165704  -0.194461    0.441412  
H  2.87299   -2.20591   -3.08273   0.0336477  0.171985    0.0400919 
H  2.62107   -2.7574    -5.48611  -0.376203   0.409936    0.421584  
H -0.651126   0.0296853 -5.65367   0.325786  -0.00655263 -0.00442423
H -0.254759   0.733144  -3.33335   0.25303   -0.220097   -0.230922  
H  1.30199   -1.77486    1.28331  -0.0138758 -0.355286    0.0118473 
H  1.63298   -1.35029    3.64573   0.226464   0.399027   -0.168795  
36
Energy=-232.851381128 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73911    0.995401    -1.81719    0.866574  -0.349792    0.82889  
N  5.54338    1.72709     -1.57451   -0.202282   1.35565    -1.19033  
C  5.66307    3.14352     -1.22401   -0.169117  -0.304856   -0.461544 
C  4.36661    1.09481     -1.29466   -0.170061  -1.38733     0.31811  
C  4.36001   -0.000292613 -0.407126  -0.0914703  0.68537    -0.297783 
C  3.19938   -0.653103    -0.0919203 -0.953192  -0.363902    0.285383 
C  1.96222   -0.264329    -0.643176   0.402723   1.58569     1.09675  
C  0.658004  -0.715268    -0.0958504 -0.770782  -0.491073   -0.506458 
C -0.303378  -0.162387     0.688319   1.65356    1.21291     0.456593 
C -1.56381   -0.676014     1.15391   -0.742054  -1.18236    -0.661894 
C -2.45065   -0.0346284    2.04652    0.165221   0.175842   -0.0940592
C -3.68614   -0.563418     2.40719    0.322058  -0.0748866   0.0242864
C -4.07219   -1.77504      1.83004    0.323399   0.260485   -0.39198  
N -5.36283   -2.32317      2.06684   -0.775136   0.00849674  0.695822 
O -6.08751   -1.76316      2.88662    0.542788  -0.125502   -0.443042 
O -5.70004   -3.32778      1.46728    0.237056   0.122384   -0.0739317
C -3.22863   -2.39697      0.899715  -0.475577  -0.607633   -0.287407 
C -1.99569   -1.89712      0.586162   0.041668   0.365238    0.0943468
C  2.02008    0.810289    -1.55547   -1.65698   -1.20036     0.850207 
C  3.16852    1.41521     -1.91497    0.797871   0.966054   -0.880754 
H  6.59359   -0.0697354   -1.55662    0.0835218  0.491811   -0.387529 
H  7.44619    1.41104     -1.08822    0.637834  -0.367632   -0.266705 
H  7.18434    1.06037     -2.84409   -0.644517   0.174815    0.609785 
H  4.85027    3.8078      -1.60261    0.632047  -0.717596   -0.115472 
H  5.62624    3.19865     -0.154023  -0.0675614  0.27504     0.945163 
H  6.64886    3.49579     -1.5196    -0.205306   0.166755   -0.328089 
H  5.26406   -0.231264     0.122278   0.180078  -0.234119    0.0602663
H  3.24112   -1.42416      0.674473  -0.154965   0.0335994  -0.209423 
H  0.427822  -1.65199     -0.590522  -0.210405  -0.405937    0.252894 
H -0.0921792  0.791481     1.18494    0.287485  -0.0374497  -0.349396 
H -2.19562    0.943843     2.43338    0.162678  -0.0845264   0.0482934
H -4.34983   -0.0660326    3.12863    0.421083  -0.238483   -0.501993 
H -3.59131   -3.27712      0.368789   0.0163866  0.116133    0.334117 
H -1.36097   -2.38822     -0.152036  -0.374553   0.0752421   0.347667 
H  1.07961    1.14004     -1.95681   -0.208944   0.0933504  -0.272645 
H  3.14531    2.14419     -2.72843    0.0988664  0.00856565  0.471858 
36
Energy=-232.981872637 Properties=species:S:1:pos:R:3:forces:R:3
C  6.94203   0.964317  -0.968204  1.24832    0.0679267   0.215829 
N  5.71564   1.68593   -0.962968 -0.0671791  0.944898   -0.266362 
C  5.78468   3.13147   -0.744253  0.161152  -0.493831   -0.641755 
C  4.54209   1.03734   -0.708035 -0.122969  -1.12943     0.648946 
C  4.49689   0.0527277  0.299684 -0.178385   0.527815   -0.343522 
C  3.33705  -0.611423   0.593367 -1.06726   -0.502142    0.322029 
C  2.1397   -0.345413  -0.100323 -0.883144   1.86894     0.292217 
C  0.751527 -0.702241   0.318082  0.368945  -1.09021    -0.500364 
C -0.460563 -0.114933   0.142686  2.29219    0.820286    0.268129 
C -1.75079  -0.665768   0.443564 -1.27755   -0.967222    0.284832 
C -2.14948  -1.17907    1.69744   0.119455   0.012888   -0.0135976
C -3.4021   -1.73839    1.93029   0.18656   -0.0748176  -0.185986 
C -4.31398  -1.76246    0.872909  0.452421   0.344459    0.0502579
N -5.64115  -2.23329    1.07171  -0.985877   0.00946198 -0.418823 
O -6.4771   -1.9506     0.216083  0.548338  -0.139593    0.352648 
O -5.91277  -2.87078    2.07284   0.391654   0.124122   -0.048979 
C -3.95439  -1.20675   -0.362317 -0.818009   0.00575975 -0.272515 
C -2.7061   -0.702506  -0.598552  0.563217   0.432564    0.408451 
C  2.23882   0.618346  -1.12588  -1.23153   -0.918144    0.606456 
C  3.39209   1.22931   -1.45871   0.702482   0.949466   -0.998538 
H  7.65085   1.49231   -0.303084  0.0310176 -0.432163   -0.074738 
H  7.32133   1.07155   -1.99228   0.368761  -0.361622    0.0240443
H  6.9247   -0.121928  -0.691175 -0.381633   1.10539    -0.277933 
H  6.53608   3.65393   -1.38275  -0.293301  -0.683536    0.541218 
H  4.82796   3.53673   -1.00833  -0.572032   0.246488   -0.185831 
H  5.93042   3.34229    0.312898  0.405484   0.152082    0.177345 
H  5.35891  -0.0743477  0.925531  0.187003  -0.209419    0.0830733
H  3.33905  -1.28626    1.44672  -0.127871  -0.00328829 -0.199946 
H  0.768231 -1.74618    0.609682 -0.407653  -0.144008    0.471717 
H -0.495518  0.936226  -0.165439  0.0637054 -0.335957   -0.215548 
H -1.47941  -1.08875    2.543     0.131477  -0.083194   -0.164236 
H -3.68397  -2.16259    2.90443   0.186582   0.342248   -0.563098 
H -4.71238  -1.12433   -1.14125   0.145927  -0.266808    0.212001 
H -2.45132  -0.260513  -1.56226  -0.112262  -0.240288    0.285172 
H  1.32587   0.856548  -1.63975  -0.109133   0.0230633  -0.330349 
H  3.41413   1.85781   -2.35212   0.0810933  0.0978169   0.457756 
36
Energy=-232.867256972 Properties=species:S:1:pos:R:3:forces:R:3
C -2.52186   -2.34015     -3.68704  -0.0228208 -0.69303    0.0588947 
N -2.1432    -0.989601    -3.45405  -1.2107     1.24841   -0.533965  
C -2.50185   -0.0114934   -4.48292  -0.0279473 -0.0844358  0.448431  
C -1.1436    -0.659395    -2.58537   1.11227   -0.996259   0.479211  
C  0.0240991 -1.44756     -2.53751  -0.483794   0.694151  -0.23452   
C  1.05344   -1.14273     -1.68892   1.17677    0.655506   0.862229  
C  0.990437  -0.0329196   -0.822917 -1.39268    0.55607   -0.616564  
C  1.95804    0.568484     0.106996  1.49669   -1.76536    1.41759   
C  2.04186    0.206855     1.41354  -1.37058   -0.313042  -1.66372   
C  3.02026    0.519421     2.41564   1.63424    1.02004    0.894904  
C  4.33328    0.000339598  2.38154  -0.0823242  0.151346  -0.15167   
C  5.30668    0.323149     3.32197  -0.215044  -0.1429     0.27651   
C  4.96749    1.22899      4.32922  -0.445672   0.0847385 -0.664811  
N  5.94192    1.6881       5.25765   0.930761  -0.274552   0.962263  
O  6.75245    0.875054     5.69678  -0.567277   0.333045  -0.593841  
O  5.93042    2.85683      5.5988   -0.315279  -0.194169  -0.251344  
C  3.68623    1.79646      4.34529   0.370043   0.596654   0.598757  
C  2.71977    1.43882      3.44732  -0.23056   -0.50568   -0.775638  
C -0.210792   0.70512     -0.875638  1.45698   -0.0430457  0.850164  
C -1.25017    0.37225     -1.66492  -1.56382    0.26926   -0.62142   
H -3.62143   -2.42226     -3.59874   0.291767  -0.0321098 -0.237109  
H -2.08887   -2.92        -2.86218  -0.138104  -0.119864  -0.323408  
H -2.20159   -2.78849     -4.66346  -0.118942   0.414648   0.539418  
H -2.46355    1.06003     -4.17369  -0.200617  -1.02058    0.193558  
H -1.78376   -0.125756    -5.27068   0.557299   0.119118  -0.861371  
H -3.46872   -0.28085     -4.90228  -0.204817   0.242653   0.204424  
H  0.148936  -2.21687     -3.27473   0.022616  -0.308075  -0.00482289
H  1.96826   -1.72621     -1.76825  -0.117798   0.0653336  0.254935  
H  2.77804    1.14119     -0.311003 -0.103583   0.122716  -0.0751264 
H  1.22785   -0.384169     1.84848   0.033413   0.0494793 -0.3484    
H  4.62872   -0.636742     1.55755  -0.186765  -0.0568609  0.0553965 
H  6.3143    -0.115601     3.29855  -0.611868   0.289748  -0.0643797 
H  3.47212    2.58861      5.06275   0.12403   -0.309794  -0.0179308 
H  1.73367    1.90376      3.46757   0.331     -0.181131   0.0718963 
H -0.258834   1.5744      -0.246082 -0.225254   0.162099   0.25211   
H -2.19305    0.911258    -1.54605   0.29837   -0.034132  -0.38065   
36
Energy=-232.904746171 Properties=species:S:1:pos:R:3:forces:R:3
C -3.94608   1.25075  -2.25794  -0.603969  -0.348175   0.681425 
N -2.62519   1.45131  -2.74422  -0.578961   1.0885    -1.81281  
C -2.52037   1.71657  -4.17976   0.0667953  0.527445   0.608897 
C -1.52717   0.990691 -2.0771   -0.0676146 -1.142      1.02179  
C -1.56561  -0.280888 -1.46996   0.246457   0.563222  -0.627584 
C -0.481833 -0.783085 -0.802271  1.3701    -0.500307   0.49015  
C  0.716821 -0.051236 -0.687251 -0.501475   1.08985   -0.938112 
C  2.03005  -0.372546 -0.111344 -0.255428  -1.33583    1.75754  
C  2.32305  -0.168355  1.19912  -0.788756   0.601998  -0.951863 
C  3.48446  -0.595794  1.92252   1.16273   -0.388636   0.330431 
C  4.57569  -1.25716   1.31719   0.0536451  0.0440263  0.026719 
C  5.6899   -1.69723   2.025    -0.182017  -0.0577197  0.213664 
C  5.73542  -1.44175   3.39715  -0.74987    0.601272  -0.671618 
N  6.89233  -1.76782   4.15717   1.11331   -1.01272    1.21063  
O  6.96729  -2.8958    4.63975  -0.312678   0.799543  -0.598032 
O  7.7514   -0.921364  4.32429  -0.54547   -0.0517517 -0.315054 
C  4.68683  -0.737328  4.00392   0.720005  -0.0156371  0.719438 
C  3.57319  -0.350153  3.3124   -0.380612   0.175643  -0.911664 
C  0.698776  1.23099  -1.27548   1.08136   -1.01072    0.921725 
C -0.385783  1.75305  -1.87985  -0.828368   1.24181   -0.865043 
H -4.40592   2.23372  -2.04365  -0.0605893 -0.279943  -0.222883 
H -3.83515   0.731478 -1.29765  -0.432518   0.0771558 -0.143171 
H -4.63548   0.663892 -2.91923   0.654609   0.372263   0.318177 
H -3.06154   2.63215  -4.51756   0.0404746 -0.754251   0.437548 
H -1.48342   1.87931  -4.39773   0.632096   0.147222  -0.170797 
H -2.82116   0.834494 -4.74077  -0.393756  -0.0176687 -0.217918 
H -2.41734  -0.906698 -1.65389  -0.205389  -0.156036   0.155649 
H -0.53604  -1.80831  -0.442282  0.110372   0.219799   0.161889 
H  2.70398  -0.996571 -0.687131 -0.10006    0.134942  -0.2012   
H  1.64481   0.448839  1.79926   0.0160766 -0.346464  -0.278607 
H  4.58619  -1.38495   0.242174 -0.0953277 -0.0851061  0.119938 
H  6.51569  -2.2392    1.54261  -0.525275   0.398878   0.193439 
H  4.7887   -0.440959  5.04789  -0.0272127 -0.257274  -0.194187 
H  2.77526   0.21069   3.8       0.281955  -0.260359  -0.0833845
H  1.61726   1.78615  -1.22585   0.129521   0.341687   0.0985025
H -0.362001  2.80147  -2.18631  -0.044162  -0.404668  -0.263638 
36
Energy=-233.148096126 Properties=species:S:1:pos:R:3:forces:R:3
C -0.317208 -5.35      1.53206    0.403985   -0.353669    0.349083  
N -0.991025 -4.27191   0.895336  -1.56343     0.0529815  -0.578912  
C -2.01852  -4.60814  -0.0924445  0.136236    0.187108    0.34096   
C -0.451812 -3.01948   0.835824   1.55949     0.242157    0.24194   
C  0.928871 -2.86797   0.595487  -0.648207   -0.0582487  -0.119328  
C  1.50522  -1.62933   0.516924   0.212718    0.674972   -0.401778  
C  0.747231 -0.45237   0.677659   0.288078   -0.980678   -1.10356   
C  1.33794   0.861937  0.399712   0.164734    0.924242    0.00243805
C  2.04551   1.34165  -0.65578   -0.120496   -2.01927    -0.256315  
C  2.68083   2.60851  -0.898559  -0.0741688   1.47878     0.76421   
C  2.73028   3.25917  -2.15108   -0.038649   -0.174986   -0.0209352 
C  3.28656   4.52133  -2.33448    0.00982613 -0.226318    0.161105  
C  3.79241   5.18194  -1.21293   -0.498935   -0.419684    0.00579298
N  4.28038   6.51353  -1.31908    0.776119    0.849186    0.494358  
O  5.21896   6.83742  -0.59451   -0.574976   -0.41264    -0.27102   
O  3.74717   7.28833  -2.09226   -0.0595877  -0.479636   -0.110869  
C  3.70082   4.57429   0.046545   0.449309    0.756862    0.345902  
C  3.1971    3.31455   0.212712  -0.462158   -0.35256    -0.288704  
C -0.621849 -0.650492  0.954795   1.37747     1.95698    -0.0569373 
C -1.1804   -1.86819   1.09376   -1.21792    -0.886609    0.278652  
H -1.03973  -5.89295   2.16983    0.224757   -0.00707151 -0.321678  
H  0.420364 -4.88989   2.20169   -0.0263334  -0.332764   -0.132582  
H  0.198959 -6.08523   0.86126   -0.382427    0.50427     0.255861  
H -2.45328  -3.75215  -0.661221   0.425108   -0.44728     0.940204  
H -1.53711  -5.2384   -0.813756   0.220492   -0.547205   -0.796006  
H -2.78638  -5.2127    0.385209  -0.331791    0.177771    0.0404145 
H  1.49973  -3.7403    0.342365   0.225635   -0.200821    0.142851  
H  2.55304  -1.57281   0.2297    -0.14901     0.16048     0.203441  
H  1.08414   1.55544   1.19329   -0.0454831   0.370525   -0.0313552 
H  2.29873   0.657162 -1.47337   -0.466238   -0.159802    0.1594    
H  2.2661    2.79002  -3.0093     0.11373    -0.148323    0.0648485 
H  3.34564   4.99914  -3.32269   -0.138174   -0.320802    0.599319  
H  3.98968   5.14707   0.927776   0.147456   -0.0930269  -0.305958  
H  3.12045   2.8658    1.20354    0.105866    0.188401   -0.351662  
H -1.21872   0.23827   1.04502   -0.261759    0.210236    0.197558  
H -2.21308  -1.93491   1.4442     0.218731   -0.113558   -0.440733  
36
Energy=-233.146088808 Properties=species:S:1:pos:R:3:forces:R:3
C -1.41105    5.29107    -0.538433  -0.109627    0.775775  -0.148404 
N -1.75771    3.92664    -0.335909  -1.31366    -0.87489    0.0124924
C -3.07774    3.62423     0.221373   0.281525   -0.0150194 -0.17075  
C -0.794942   2.96598    -0.221551   1.42073     0.449695   0.292182 
C  0.381302   3.24377     0.503908  -0.455258   -0.322076  -0.217447 
C  1.36452    2.3035      0.651396   0.82867    -0.937465   0.39213  
C  1.24813    1.02001     0.0815633 -1.22621    -1.7376     0.347729 
C  1.99981   -0.239168    0.363008   1.04985     1.65213   -0.661765 
C  1.86874   -1.48691    -0.157384  -0.974773    0.678867   0.19204  
C  2.78544   -2.58467    -0.0596015  0.636269   -0.375638   0.314437 
C  3.9439    -2.5616      0.747913   0.265352   -0.154319   0.172801 
C  4.84775   -3.61726     0.816942  -0.22538     0.260389  -0.0660295
C  4.57182   -4.76395     0.0692043 -0.344613    0.267344   0.236363 
N  5.40383   -5.9124      0.175826   0.193679   -0.89262   -0.554091 
O  5.41969   -6.695      -0.77187   -0.175954    0.496035   0.376502 
O  6.04522   -6.09771     1.19401   -0.0893935   0.424581  -0.0143362
C  3.398     -4.82529    -0.693883   0.137442   -0.774206  -0.24844  
C  2.53893   -3.76699    -0.795339  -0.264256    0.600181   0.357861 
C  0.0737077  0.797713   -0.667942   1.05137    -0.630113   0.18679  
C -0.867338   1.74061    -0.866598  -1.34863     0.257443  -0.753404 
H -2.34441    5.85951    -0.709599   0.462642   -0.156191   0.187762 
H -0.842281   5.31684    -1.47648    0.136382    0.284269   0.222384 
H -0.819674   5.7984      0.267704  -0.482667   -0.401997  -0.410193 
H -3.27282    2.55448     0.471996   0.473775    0.794214  -0.643886 
H -3.13881    4.16783     1.14335   -0.287048    0.325897   0.886098 
H -3.8426     4.03596    -0.433395  -0.194184   -0.291936  -0.187964 
H  0.434897   4.16399     1.05275    0.202023    0.218072  -0.0180826
H  2.20138    2.54039     1.30498    0.00421581 -0.12732   -0.190222 
H  2.93592    0.00767617  0.85075    0.104411   -0.232545   0.270858 
H  0.933906  -1.74864    -0.665987   0.426022    0.0838428  0.0221057
H  4.1214    -1.71096     1.39368    0.00693684  0.0118066 -0.18949  
H  5.76145   -3.5692      1.42621   -0.613138   -0.0142159 -0.305994 
H  3.13469   -5.76627    -1.1769     0.274886    0.226176   0.0153184
H  1.6229    -3.84062    -1.38224    0.351467   -0.0336399  0.136759 
H -0.0446285 -0.187889   -1.07889   -0.177645    0.0568661 -0.323727 
H -1.67632    1.5343     -1.57134   -0.0252273   0.108214   0.481613 
36
Energy=-233.091585558 Properties=species:S:1:pos:R:3:forces:R:3
C -2.79529  -2.16062    3.36906    0.186798  -0.242361    0.632998 
N -2.95232  -1.49323    2.12327   -1.43722   -0.0538328  -0.73598  
C -4.14414  -1.79698    1.3279     0.273941  -0.078458    0.292525 
C -1.88464  -0.970139   1.45297    1.58539   -0.356025    0.303759 
C -0.668582 -1.68222    1.41914   -0.596503   0.2202     -0.312162 
C  0.420961 -1.19725    0.748117   0.735955   0.323314   -0.561902 
C  0.378119  0.0354498  0.0667865 -0.645162  -0.181651    0.276869 
C  1.46413   0.63686   -0.692543   1.33879   -0.659547    0.119045 
C  2.77892   0.398408  -0.448976  -1.69497    0.0693379   1.09633  
C  3.91184   0.974812  -1.1151     1.30828    0.62642    -1.26729  
C  4.24215   2.34771   -1.14106   -0.240038  -0.230769    0.106866 
C  5.33616   2.85694   -1.83384    0.0189211 -0.225768   -0.306571 
C  6.15938   1.95419   -2.51024   -0.670668  -0.377246    0.798799 
N  7.35318   2.39459   -3.14525    0.989595   0.651169   -1.34964  
O  7.25064   3.03921   -4.18678   -0.259053  -0.374608    0.898704 
O  8.42845   2.10283   -2.65423   -0.559671  -0.143259    0.124179 
C  5.87804   0.582704  -2.4486     1.01096    0.00773367 -0.326775 
C  4.77495   0.0934599 -1.80663   -0.555087   0.241134    0.704078 
C -0.844947  0.732637   0.158837   1.68413    0.296249   -0.982625 
C -1.89912   0.287632   0.869307  -1.51565    0.165776    0.466532 
H -3.70664  -1.99267    3.97306    0.309807  -0.215428   -0.214255 
H -1.97086  -1.64945    3.88201   -0.0903523 -0.329497    0.048424 
H -2.58275  -3.26078    3.33082   -0.156622   0.598431   -0.0903732
H -3.9581   -2.20193    0.304839   0.184747   0.581655    0.652154 
H -4.65486  -2.56743    1.87089   -0.467268  -0.521553    0.189155 
H -4.80853  -0.935842   1.31129   -0.0183822  0.168627   -0.383954 
H -0.650933 -2.67773    1.8186     0.108242  -0.149397    0.245069 
H  1.29798  -1.83654    0.672168  -0.0294991  0.26419     0.0413485
H  1.21285   1.23456   -1.56129   -0.139899   0.133717    0.235128 
H  3.04994  -0.215525   0.417473  -0.175435  -0.00267832 -0.336539 
H  3.65812   3.04326   -0.551806  -0.147941  -0.116458   -0.113619 
H  5.5597    3.93262   -1.86971   -0.181501  -0.653059    0.135542 
H  6.59196  -0.1193    -2.87942   -0.196615   0.247001   -0.0861331
H  4.58247  -0.978691  -1.75726    0.0643339  0.37564    -0.127697 
H -0.903317  1.65741   -0.38492   -0.082953   0.376073    0.0510367
H -2.7579    0.949399   1.00435    0.060605  -0.435071   -0.223031 
36
Energy=-233.823835804 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75955   1.43386   0.377438     0.131344     1.24069      0.148815 
N  6.13193   0.269693 -0.133388     0.0857537   -0.398955    -0.221406 
C  6.9448   -0.783491 -0.711018     0.328243     0.216115     1.09172  
C  4.77874   0.125801 -0.0317677   -1.33133     -0.780749     0.291742 
C  3.86679   1.15713  -0.346958     0.160057    -0.566932    -0.0279789
C  2.5052    0.940132 -0.281675     0.169174     0.0252667   -0.0749746
C  1.94068  -0.280334  0.0988234    0.0359541   -0.164085     0.27188  
C  0.514128 -0.531181  0.156088     0.165563    -0.404177     0.148803 
C -0.471928  0.376385  0.0215312    0.36029      0.564294    -0.235601 
C -1.89257   0.177214  0.00205804  -0.154339    -0.640739     0.0962875
C -2.48813  -1.09335  -0.100976     0.340314    -0.067499    -0.0231644
C -3.84895  -1.24869  -0.117395     0.0053418   -0.616236     0.0197749
C -4.67341  -0.142108  0.000447777 -0.0429425    0.358889     0.28279  
N -6.09452  -0.314417  0.0540118    0.748208    -0.19984     -0.218917 
O -6.53076  -1.43272  -0.124495    -0.210962    -0.085582     0.0336975
O -6.75303   0.674     0.262387    -0.660257     0.429514     0.135588 
C -4.11907   1.13563   0.136737     0.222751    -0.14846     -0.038383 
C -2.74521   1.27983   0.103889    -0.301919     0.230561    -0.108741 
C  2.84888  -1.30004   0.460559    -0.493202     0.0123596    0.0863536
C  4.20142  -1.11072   0.416005     0.134277     1.27148     -0.626048 
H  7.3372    1.19896   1.26998      0.461628    -0.215111     0.0759656
H  6.00457   2.15043   0.748021     0.172372    -0.266319    -0.425363 
H  7.41742   1.96631  -0.346037    -0.350959    -0.40595      0.245377 
H  7.87447  -0.975516 -0.120994    -0.578405     0.327126    -0.381825 
H  6.38107  -1.696    -0.728732    -0.243591    -0.4287      -0.0356688
H  7.18693  -0.529803 -1.72783      0.395774     0.184669    -0.499863 
H  4.21323   2.09619  -0.753697     0.128184    -0.000475931  0.198456 
H  1.86682   1.74692  -0.586541    -0.199719     0.162426    -0.0505023
H  0.262828 -1.57187   0.378802    -0.00136293   0.288308    -0.157995 
H -0.194184  1.42243  -0.108341     0.0405349   -0.178794     0.0242812
H -1.88208  -1.98385  -0.187789     0.117278     0.131498     0.0213393
H -4.26444  -2.25438  -0.182266    -0.0673457    0.395558    -0.0507048
H -4.76528   1.989     0.28613      0.000788209 -0.0768738   -0.128918 
H -2.30223   2.26651   0.134863    -0.106994    -0.00427178   0.144992 
H  2.46601  -2.25385   0.827976     0.057261     0.275103    -0.158631 
H  4.83426  -1.90044   0.732199     0.482232    -0.4641       0.146821 
36
Energy=-232.837730537 Properties=species:S:1:pos:R:3:forces:R:3
C -1.68319    -5.1221    0.575197   -0.804887   -0.22715     0.755824  
N -0.621783   -4.5458   -0.167461    0.431567   -0.126549   -0.250834  
C  0.00485011 -5.30259  -1.23435    -0.897123    0.600567   -0.280611  
C -0.234615   -3.2638    0.0946812   0.505285    1.66436    -0.302966  
C -0.0426656  -2.76742   1.40288     0.0367147  -0.132036   -0.774727  
C  0.40538    -1.47845   1.61043     0.288169    0.729819   -0.0387991 
C  0.687483   -0.588062  0.570895    0.916882   -0.129563   -2.59825   
C  1.32842     0.742095  0.532182   -0.323636    0.524656    2.32924   
C  2.0553      1.47443  -0.33351    -0.786622   -2.26679    -0.803256  
C  2.56357     2.81949  -0.301875   -0.0599773   1.481       1.00064   
C  2.01182     3.87681  -1.04839    -0.0548553  -0.974049   -0.0556636 
C  2.46599     5.16225  -0.915761    0.0150276   0.575497   -0.205985  
C  3.47062     5.45113  -0.00723853 -0.0120086  -0.775908    0.310443  
N  3.89457     6.80728   0.175154    0.425059    0.218545   -0.185347  
O  4.6944      7.25921  -0.617827   -0.213514   -0.0599197   0.0993156 
O  3.42931     7.39525   1.11953    -0.0672725   0.248733    0.253546  
C  4.02322     4.43201   0.776664   -0.126571    0.38691    -0.320258  
C  3.58681     3.13333   0.5968      0.033268   -0.0156888  -0.00722041
C  0.451633   -1.06474  -0.737784   -0.19619    -0.17965     0.0229599 
C -0.001826   -2.33207  -0.973251   -0.120792   -0.782617    1.17602   
H -2.41007    -5.57619  -0.096321    0.0332032  -0.376916   -0.212937  
H -2.27066    -4.34093   1.0904      0.500319   -0.165979   -0.0203183 
H -1.37228    -5.87773   1.33155    -0.0163647   0.287517   -0.375538  
H -0.562906   -5.24297  -2.19528     0.166056   -0.19665     0.542966  
H  0.98597    -4.9085   -1.41566     0.491837    0.285163   -0.0844742 
H  0.116754   -6.32609  -0.923197   -0.146986   -0.488727    0.0443661 
H -0.131992   -3.41904   2.26004    -0.232998   -0.00380135 -0.0986391 
H  0.583216   -1.18068   2.62586     0.101829    0.209505    0.310148  
H  1.09556     1.14885   1.52016     0.331703    0.841516   -0.0918846 
H  2.35262     1.01256  -1.27506    -0.289135   -0.263499   -0.137383  
H  1.22155     3.69691  -1.76319    -0.0473083  -0.193128    0.102808  
H  1.99638     5.95104  -1.50358     0.268904   -0.151915    0.179496  
H  4.7659      4.67151   1.52446     0.0417939  -0.032248   -0.119103  
H  4.05354     2.32359   1.14197    -0.101047    0.116763    0.12283   
H  0.592249   -0.393303 -1.58674     0.00622444 -0.235614    0.323432  
H -0.194021   -2.62361  -1.97434    -0.0965527  -0.392151   -0.609843  
36
Energy=-233.617625806 Properties=species:S:1:pos:R:3:forces:R:3
C -2.98479   2.92668    2.56896  -0.808989    1.03214      0.163441  
N -2.51764   1.61276    2.82839   0.373432   -0.348747     0.0573056 
C -3.09408   0.807362   3.88795  -0.851263    0.400275    -0.807003  
C -1.54407   1.10271    2.01961   0.764993   -1.219       -0.962972  
C -0.392365  1.8293     1.64506  -0.277987   -0.551542     0.202151  
C  0.590221  1.24549    0.87112  -0.0638542   0.00831966   0.103396  
C  0.518527 -0.0700243  0.404979 -0.43429    -0.0691804   -0.158474  
C  1.53923  -0.706286  -0.404202  0.218799   -0.318515    -0.0211807 
C  2.55873  -0.0974695 -1.03986  -0.424076    0.856397     0.670274  
C  3.66115  -0.643665  -1.77889   0.355093   -1.05892     -0.24863   
C  4.39768  -1.75339   -1.32535  -0.428199    0.134303     0.22824   
C  5.42502  -2.28196   -2.06114   0.268509   -0.460009     0.249559  
C  5.73974  -1.74294   -3.29749  -0.301746    0.293301    -0.445249  
N  6.77242  -2.336     -4.09375  -0.593978    0.358743     0.0335958 
O  6.79318  -2.06525   -5.27656   0.163498   -6.09057e-05 -0.117214  
O  7.53617  -3.07723   -3.52692   0.542693   -0.438794     0.0893052 
C  5.00977  -0.658705  -3.79756  -0.0616302  -0.0800285    0.244669  
C  4.00767  -0.107505  -3.02211   0.22983     0.242414    -0.11527   
C -0.653572 -0.784916   0.737545  0.407171   -0.112834    -0.351617  
C -1.64756  -0.229485   1.49299   0.556665    1.27358      0.44007   
H -3.42639   3.3341     3.47696   0.225185    0.226154     0.274523  
H -3.83561   2.90285    1.86446   0.225537   -0.00464526  -0.238878  
H -2.23256   3.6496     2.18005  -0.384837   -0.767238     0.318562  
H -4.21095   0.850253   3.89594   0.719007    0.142606    -0.00423982
H -2.81276  -0.218019   3.74571   0.142764   -0.446497    -0.0713889 
H -2.69582   1.12661    4.83471  -0.00940188  0.285519     0.602332  
H -0.203682  2.81323    2.04949  -0.178791    0.0227685   -0.103662  
H  1.4649    1.83272    0.667459  0.248838    0.0959443   -0.10222   
H  1.40594  -1.78654   -0.509446  0.187235    0.263197     0.00971982
H  2.6169    0.990111  -0.995046 -0.217966   -0.0606347   -0.0173636 
H  4.18077  -2.20919   -0.36983  -0.197296    0.134018     0.00388157
H  5.95637  -3.15242   -1.67614   0.0126087   0.312625    -0.246284  
H  5.22127  -0.278592  -4.78697   0.0940472   0.00599834   0.105079  
H  3.48235   0.77542   -3.36157  -0.0360251  -0.119148    -0.121002  
H -0.795032 -1.79445    0.347467  0.116804    0.272117     0.124333  
H -2.52003  -0.801471   1.68204  -0.582383   -0.304626     0.212213  
36
Energy=-232.759745206 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83602   -1.43252  -0.670728   1.42742    -0.391547   -0.440539 
N  5.66439   -2.06548  -0.180727  -0.156919   -0.00920054  0.721808 
C  5.73504   -3.31587   0.550806   0.671368    0.870264    0.484728 
C  4.47226   -1.42111  -0.341132  -1.70541     0.635752    0.43931  
C  4.06531   -0.843276 -1.56389    0.0150662  -0.413474    0.718488 
C  2.82371   -0.252975 -1.68737   -0.872617    0.167608    0.0338193
C  1.90328   -0.17671  -0.638558  -0.343238   -0.551304    2.65834  
C  0.511892   0.301701 -0.513209  -0.00152075  0.562207   -2.26243  
C -0.321838   0.623184  0.494577   1.87154    -1.55803    -0.152486 
C -1.64049    1.19225   0.424704  -1.32674     0.59821    -0.540031 
C -2.82816    0.529929  0.0635486  1.03532    -0.249996   -0.0474791
C -4.03099    1.18404   0.0242803 -0.65598    -0.0404852   0.0925855
C -4.10318    2.52184   0.375308   0.754956    0.00766357  0.445147 
N -5.37076    3.18873   0.40026   -0.333056   -0.101565    0.19582  
O -6.13793    2.89547   1.2937     0.102866    0.0195279  -0.165987 
O -5.58546    3.984    -0.480353  -0.113658    0.329667   -0.157673 
C -2.94913    3.20762   0.77076   -0.382326   -0.193655   -0.202942 
C -1.73623    2.54573   0.759434  -0.072599    0.0434033   0.0110005
C  2.3248    -0.711215  0.599228   0.490407    0.0643487   0.0324502
C  3.55202   -1.29189   0.753973   0.612247   -0.0646158  -1.24223  
H  6.93118   -1.61702  -1.73955    0.0615502   0.286809   -0.482051 
H  7.72287   -1.93839  -0.248389  -0.295785    0.30187     0.143476 
H  6.93867   -0.339568 -0.484641  -0.450803   -0.702389    0.072953 
H  6.57874   -3.33328   1.28371   -0.436624    0.048043   -0.597246 
H  4.82613   -3.4541    1.10358   -0.423519   -0.0795348   0.239622 
H  5.82081   -4.13141  -0.145214   0.29469    -0.515975   -0.319595 
H  4.6675    -0.952193 -2.45428    0.13595     0.153426    0.160699 
H  2.55363    0.118305 -2.65721   -0.188444    0.204911   -0.287132 
H  0.189221   0.447725 -1.54778   -0.688101    0.430238    0.170165 
H -0.0149321  0.383211  1.51264    0.0572941   0.344403   -0.0151184
H -2.81814   -0.515302 -0.210707   0.218411   -0.00479947  0.0432063
H -4.92702    0.624996 -0.245642   0.195175    0.300495    0.0360596
H -3.01997    4.23501   1.09877    0.0242465  -0.0158991  -0.140542 
H -0.824401   3.07977   0.992064  -0.110655    0.00416266  0.130564 
H  1.67428   -0.622692  1.47119    0.301857   -0.145779   -0.361874 
H  3.82801   -1.64484   1.7149     0.287634   -0.334765    0.585119 
36
Energy=-233.318080504 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83646   1.04215   -1.16136    0.661458    1.09861     0.704255  
N  5.71123   0.614181  -1.91079   -0.159519    0.00490897 -1.07559   
C  5.83589   0.396393  -3.33944   -0.584972    0.140264    0.269014  
C  4.53683   0.324739  -1.279     -1.38296    -0.813313    0.547848  
C  3.9565    1.16632   -0.304533   0.168417   -0.442734   -0.536826  
C  2.73727   0.854243   0.262355  -0.219891    0.0623353  -0.255872  
C  2.00812  -0.290885  -0.0693539  0.183806    0.429886   -0.789179  
C  0.660986 -0.562792   0.408777  -0.193566   -0.617197    0.89559   
C -0.375285  0.273752   0.609834   0.714638    1.65494     0.00935029
C -1.6802    0.0914076  1.1936    -0.23611    -1.10412    -0.0898137 
C -2.63299   1.09054    1.46486    0.889682    0.159573   -0.261251  
C -3.88044   0.782505   1.9394    -0.40443     0.337562   -0.0635654 
C -4.23995  -0.540865   2.13326    0.21591    -0.355297   -0.375856  
N -5.56723  -0.866246   2.56289    0.144778    0.345476   -0.223731  
O -6.4855   -0.269381   2.0401    -0.0306453   0.0525591   0.0860842 
O -5.67056  -1.70347    3.42451   -0.192359   -0.488677    0.287582  
C -3.33108  -1.56521    1.8449     0.0379575   0.200177    0.210553  
C -2.06097  -1.23541    1.41201   -0.517123   -0.39914     0.372082  
C  2.60711  -1.15947   -1.00864   -0.441473   -0.201034    0.611088  
C  3.81778  -0.881983  -1.57828    0.457857    1.37543     0.430145  
H  7.02388   0.383041  -0.315236   0.170621   -0.430545   -0.0186598 
H  6.61092   2.01088   -0.680233   0.287488    0.108726   -0.246216  
H  7.7786    1.15517   -1.74386   -0.884493   -0.197366    0.195551  
H  4.91595   0.689274  -3.90267    0.532498   -0.318984    0.620654  
H  6.64322   1.00012   -3.70618    0.389665    0.382681   -0.190763  
H  6.08529  -0.632427  -3.52976   -0.00705858 -0.644319   -0.41645   
H  4.39712   2.12404   -0.0680417  0.185005   -0.167342    0.0940412 
H  2.32527   1.56228    0.955414  -0.216329    0.0984733   0.246708  
H  0.586149 -1.60311    0.737304  -0.281765    0.0906322  -0.298502  
H -0.243238  1.32614    0.358306   0.356491   -0.037354   -0.230738  
H -2.39662   2.13515    1.32083    0.185188   -0.0276467  -0.0939203 
H -4.59061   1.58967    2.11942    0.119266   -0.358973    0.055146  
H -3.63557  -2.5976     1.94292    0.00522474  0.066817    0.122888  
H -1.32305  -2.01083    1.2541    -0.295132   -0.0117331  -0.103068  
H  2.11497  -2.10112   -1.25848    0.0314173   0.317511    0.0389798 
H  4.23487  -1.58749   -2.25089    0.310455   -0.310785   -0.52756   
36
Energy=-232.825735618 Properties=species:S:1:pos:R:3:forces:R:3
C  5.5116   -0.401935   3.99016   1.04041    -0.181474    1.07301   
N  4.92702   0.600497   3.17369  -0.198057    0.160307   -0.708296  
C  5.52455   1.91616    3.0487    0.606117   -0.966887   -0.502565  
C  3.82501   0.265377   2.44198  -1.12793    -0.0529801  -1.48553   
C  2.7246   -0.436909   2.981     0.466959    0.488984   -0.418664  
C  1.60946  -0.700434   2.21139  -0.633921   -0.00289823 -0.547786  
C  1.49085  -0.310567   0.874622  1.0936      1.70448    -1.95959   
C  0.383813 -0.334553  -0.103781 -1.18276    -1.55908     1.43912   
C  0.119584  0.183924  -1.31846   1.54261     1.0448      1.64839   
C -1.03663   0.0157133 -2.1592   -1.23127    -0.708067   -0.494164  
C -2.08465   0.929883  -2.37273   0.896025    0.0231819   0.63667   
C -3.12312   0.645855  -3.21956  -0.377566    0.278957   -0.411058  
C -3.1421   -0.55226   -3.91403   0.796617   -0.177521    0.0328019 
N -4.19177  -0.82044   -4.85127  -0.0782853   0.261363   -0.212265  
O -4.27701  -0.0909521 -5.81737  -0.0367084  -0.0557332   0.157826  
O -4.92237  -1.74644   -4.60072  -0.208338   -0.362185   -0.0781653 
C -2.1017   -1.47425   -3.75282  -0.409149    0.218427    0.00985615
C -1.08604  -1.1929    -2.85916  -0.213208   -0.134954   -0.0256853 
C  2.60826   0.350372   0.317811  0.359359   -0.114985    0.196289  
C  3.7297    0.615235   1.05227  -0.199674   -0.359087    1.29641   
H  5.23265  -0.228267   5.02819  -0.247759   -0.267538    0.500596  
H  6.60909  -0.274623   4.00015  -0.177413   -0.165371   -0.307837  
H  5.28764  -1.4613     3.73075  -0.087763    0.969781   -0.165676  
H  6.53274   1.88476    2.56717  -0.454736   -0.0439285   0.421161  
H  4.89516   2.5329     2.43691  -0.354048    0.204576   -0.296247  
H  5.58297   2.37265    4.02085   0.265778    0.179612    0.516827  
H  2.68564  -0.680195   4.03294   0.204809   -0.136178   -0.0857675 
H  0.786008 -1.189      2.69575  -0.347647   -0.179719    0.0629459 
H -0.352833 -0.983705   0.37761  -0.619913    0.00350414 -0.641122  
H  0.826616  0.900287  -1.73698   0.0390437  -0.0396818   0.00999137
H -2.10546   1.87916   -1.85671   0.188119   -0.0433332   0.0954932 
H -3.90409   1.39219   -3.36559   0.13031    -0.34438     0.00263735
H -2.0916   -2.38169   -4.33984  -0.0736635  -0.00547803  0.112172  
H -0.312818 -1.92531   -2.66827  -0.00930956  0.0564785  -0.166555  
H  2.5993    0.621344  -0.739461  0.0193458  -0.0734079   0.443238  
H  4.55106   1.08309    0.572077  0.620012    0.380412   -0.148462  
36
Energy=-233.3486619 Properties=species:S:1:pos:R:3:forces:R:3
C  5.63859   -3.48633   0.608776   1.21477   -0.292155    0.288598 
N  4.26749   -3.81723   0.458319  -0.228448   0.0515649  -0.789187 
C  3.81397   -5.19492   0.452863   0.955986   0.1928      0.122438 
C  3.36548   -2.7975    0.365214  -1.53358    0.954509    0.315923 
C  3.55873   -1.6688   -0.461413  -0.38294   -0.549059    0.261463 
C  2.58779   -0.692913 -0.562418  -0.103122   0.0131707   0.0664956
C  1.37645   -0.741691  0.132762   0.287254  -0.387381    0.551982 
C  0.338745   0.270416  0.0786854 -0.34831    0.477528   -0.0462509
C  0.508492   1.58207  -0.175933   1.0065    -1.1717      0.654097 
C -0.491852   2.60897  -0.276361  -1.194      0.673872   -0.053868 
C -1.37293    3.01669   0.742026   0.568802  -0.767514   -0.0877758
C -2.30538    3.99819   0.533637  -0.474688   0.30532     0.257618 
C -2.37587    4.6367   -0.693341   0.674435  -0.0986609  -0.368561 
N -3.3068     5.70736  -0.89136    0.249409   0.204936   -0.0172321
O -2.8564     6.78593  -1.21786   -0.0635074 -0.120562   -0.122849 
O -4.47122    5.45809  -0.701576  -0.441816   0.0345004   0.131892 
C -1.49567    4.28148  -1.72172   -0.114522   0.132346    0.330611 
C -0.592745   3.25706  -1.51043   -0.0661121  0.174194   -0.0893844
C  1.19909   -1.84493   0.996997  -0.326219   0.477234   -0.174427 
C  2.14718   -2.82054   1.12548    1.09369    0.203864   -1.03891  
H  6.24647   -4.29237   0.201033   0.174346  -0.0197106  -0.394898 
H  5.91803   -3.47679   1.67771   -0.0821804  0.314853    0.0218208
H  5.96774   -2.52404   0.155596  -0.553722  -0.709828    0.268994 
H  4.57341   -5.88684   0.0126515 -0.490313   0.69898     0.138411 
H  3.64013   -5.50948   1.46361   -0.097691  -0.502106    0.767787 
H  2.88099   -5.26962  -0.0771053 -0.241402  -0.00491412 -0.379911 
H  4.41581   -1.60319  -1.11594    0.0830093 -0.0133272   0.183885 
H  2.77247    0.110662 -1.2491    -0.0517329  0.290278   -0.157065 
H -0.665029  -0.115033  0.277805   0.204229   0.221115   -0.0881828
H  1.5262     1.95851  -0.279803  -0.0909438 -0.151512   -0.275012 
H -1.3473     2.55002   1.71639    0.199136  -0.100644   -0.0623538
H -2.95555    4.29183   1.35784    0.0691263 -0.0267067  -0.362844 
H -1.51621    4.82165  -2.65764   -0.0973425 -0.0938398   0.0199209
H  0.0451054  2.92088  -2.3172     0.0111505  0.151854    0.0296342
H  0.301042  -1.90364   1.61457    0.211798   0.0445568  -0.245831 
H  1.97466   -3.607     1.81529   -0.0210499 -0.607857    0.342973 
36
Energy=-233.192896295 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66921    1.79467    1.51393     0.471873   0.304956   1.4231    
N  5.65591    2.06022    0.558069    0.125352   0.59421   -1.0024    
C  5.92523    2.95721   -0.549537    0.0048717  0.116252   0.617225  
C  4.4558     1.41521    0.634366   -1.31538   -0.835559  -0.408645  
C  3.7222     1.28864    1.83455     0.163918  -0.0152681 -0.717461  
C  2.48537    0.675919   1.84493    -0.602541  -0.281116  -0.081202  
C  1.88492    0.141376   0.701813   -0.294442   0.489385  -2.63071   
C  0.530585  -0.383135   0.434166    0.178715  -0.491634   2.6309    
C -0.33187   -0.437962  -0.598914    1.36975    0.573015  -0.458437  
C -1.59817   -1.10461   -0.701389   -0.342856  -0.455273   0.702997  
C -1.95599   -2.1895     0.119976    0.387761   0.178881   0.0881212 
C -3.17603   -2.80208    0.00842843 -0.0704747 -0.467636   0.34998   
C -4.10353   -2.33566   -0.908272   -0.130168   0.581661  -0.258243  
N -5.4023    -2.93578   -0.980476    0.308035   0.517074  -0.00469767
O -6.3363    -2.21574   -1.26678    -0.105203  -0.0320126 -0.138463  
O -5.47072   -4.11394   -0.732939   -0.221797  -0.59999    0.153409  
C -3.79714   -1.2387    -1.72148     0.145793  -0.0652365  0.226991  
C -2.54477   -0.662112  -1.62944    -0.114868  -0.0343256 -0.288709  
C  2.63599    0.223601  -0.491761    0.314155   0.0417446 -0.0295377 
C  3.86737    0.814733  -0.530093    0.256328   0.482843   1.26268   
H  6.83163    0.724709   1.63343     0.183564  -0.289331  -0.304901  
H  6.32235    2.10956    2.51459     0.319248   0.256263  -0.0553268 
H  7.64829    2.28637    1.31557    -0.891988  -0.247202  -0.114025  
H  5.70448    4.02333   -0.29662    -0.0630428 -0.639842  -0.079624  
H  6.96735    2.89447   -0.796135    0.630819   0.0302723 -0.184771  
H  5.36601    2.64951   -1.41527    -0.313166   0.16634   -0.262214  
H  4.06022    1.76746    2.74217     0.146699  -0.177858  -0.0487626 
H  1.9555     0.660902   2.77788    -0.277504  -0.0476611  0.256982  
H  0.241922  -0.804832   1.40093    -0.780785  -0.26869   -0.197446  
H -0.0592107  0.0696154 -1.52425     0.0755403  0.0753679  0.124876  
H -1.26521   -2.58061    0.853249    0.107117   0.170654  -0.0565705 
H -3.41459   -3.62861    0.677904   -0.0809556  0.173571  -0.343206  
H -4.54461   -0.842622  -2.39419     0.0544488 -0.126944  -0.0193853 
H -2.26573    0.139429  -2.30057    -0.143884   0.05452    0.0676437 
H  2.24675   -0.233893  -1.4031      0.0891187  0.193432   0.334984  
H  4.40022    0.81653   -1.4467      0.415944   0.075137  -0.555166  
36
Energy=-233.265893106 Properties=species:S:1:pos:R:3:forces:R:3
C -4.23482  -0.0665468 -2.25015   -0.415114   -0.701634  -1.20529   
N -3.26046   0.902232  -1.89785   -0.0757082   0.723812   0.674489  
C -3.52632   2.31035   -2.12239    0.419      -0.173278   0.731022  
C -2.12248   0.512857  -1.25325    1.38806    -0.0345644  1.27121   
C -1.33236  -0.579692  -1.67358   -0.441144    0.716584   0.215441  
C -0.158905 -0.89573   -1.01906    0.406132    0.264071   0.191948  
C  0.319425 -0.183604   0.0841583 -0.437789    1.07583   -1.03027   
C  1.63821  -0.345413   0.692292   0.445719   -1.07487    0.750444  
C  2.88868  -0.147714   0.232601  -1.22923     0.386482  -0.801915  
C  4.14674  -0.36167    0.888217   0.276697   -0.262699   0.924634  
C  4.26813  -0.491367   2.28396   -0.434572    0.0826234 -0.228757  
C  5.48242  -0.700757   2.88218    0.0151326  -0.26391    0.553897  
C  6.62412  -0.821139   2.10746   -0.0403304  -0.0797139 -0.607355  
N  7.88158  -1.10363    2.73288    0.0175362   0.257269  -0.405584  
O  8.85626  -0.499361   2.33583    0.00765613 -0.0928278 -0.0280797 
O  7.8763   -1.93938    3.60208    0.105656   -0.240363   0.503841  
C  6.54008  -0.729627   0.713528  -0.0718422   0.158979   0.295332  
C  5.31499  -0.47108    0.129031   0.10571     0.125245  -0.0965385 
C -0.491751  0.880505   0.537099   0.466575   -0.471692   0.378969  
C -1.66347   1.20955   -0.0841881 -0.172978   -0.980064  -1.23354   
H -4.02548  -1.02586   -1.77963   -0.00518662  0.128017   0.400042  
H -4.14159  -0.2897    -3.32825   -0.419188    0.109799  -0.121493  
H -5.29309   0.211161  -2.04365    0.750534    0.128116   0.0392608 
H -2.94297   2.97756   -1.44134   -0.534853   -0.674498  -0.463516  
H -3.24817   2.55604   -3.1289     0.220417    0.275345  -0.759109  
H -4.58118   2.49453   -2.02123   -0.469716    0.214258   0.242493  
H -1.56925  -1.11662   -2.58072   -0.226788   -0.056672   0.142363  
H  0.422833 -1.70258   -1.42148    0.27085    -0.228862  -0.00190748
H  1.48999  -0.82747    1.66257    0.45189     0.290487   0.181178  
H  3.00953   0.249571  -0.775261  -0.201009   -0.0580816  0.0373847 
H  3.40197  -0.41116    2.92517   -0.0736227   0.0356675 -0.173014  
H  5.52468  -0.811235   3.96581    0.190242    0.0813146 -0.324063  
H  7.42401  -0.881522   0.110415  -0.014944    0.129422   0.0696453 
H  5.24409  -0.325191  -0.940751   0.0770524  -0.178414   0.0172315 
H -0.202223  1.43177    1.43354    0.0478479  -0.126471  -0.303505  
H -2.24841   1.9956     0.32091   -0.39869     0.515294   0.163113  
36
Energy=-233.193698628 Properties=species:S:1:pos:R:3:forces:R:3
C -3.64534    1.91991   -2.45656  -1.34848    0.313126   -0.366594  
N -2.41271    1.49923   -3.01924   1.05264    0.0788816   0.292263  
C -2.21005    1.43247   -4.45395   0.526878   0.295908    0.532653  
C -1.38033    1.23293   -2.16753   1.77989   -0.0156675   0.59353   
C -1.52503    0.453238  -0.998873  0.216571   0.232441   -0.598482  
C -0.435132   0.166313  -0.20195   0.0585726 -0.0859684  -0.196628  
C  0.857482   0.619845  -0.478466 -0.313773  -0.105088   -0.362757  
C  2.02012    0.248704   0.306994  0.53335    0.369569    0.820123  
C  2.14754   -0.768706   1.18034  -1.65072   -0.185378   -0.735054  
C  3.225     -1.2227     2.01855   1.60027    0.28464     0.218894  
C  3.90789   -2.43775    1.82633  -0.827706   0.292345   -0.266391  
C  4.99272   -2.77963    2.58954   0.360253  -0.467097    0.177229  
C  5.46102   -1.90652    3.55727  -0.362305   0.760371   -0.229236  
N  6.63453   -2.23418    4.31071   0.337677   0.149243   -0.129744  
O  7.64366   -1.60267    4.07487  -0.156935  -0.00430954  0.132283  
O  6.53382   -3.12744    5.11443   0.0770176 -0.306195    0.23029   
C  4.82819   -0.674443   3.75729   0.191058  -0.402929   -0.0553002 
C  3.70673   -0.365351   3.01154   0.0466232  0.0440476   0.0852762 
C  0.998291   1.43937   -1.62041   0.40227   -0.0292949   0.612336  
C -0.0643266  1.74895   -2.42179  -1.12225   -0.818279    0.567821  
H -4.4194     1.19832   -2.71274  -0.405408  -0.368111    0.239976  
H -3.98809    2.84409   -2.95577   0.224588   0.107302    0.22746   
H -3.66495    2.09204   -1.3567    0.488588  -0.248742   -0.906479  
H -1.13037    1.45136   -4.74246  -0.925226   0.101741    0.42914   
H -2.62356    0.511333  -4.8163   -0.279477  -0.704857   -0.334019  
H -2.74296    2.2379    -4.92742  -0.0770988  0.516883   -0.318485  
H -2.46462   -0.0274949 -0.767873 -0.097798   0.25286    -0.00896781
H -0.602043  -0.476271   0.641024  0.0321338 -0.112432    0.279066  
H  2.83199    0.973553   0.200914  0.108748  -0.455899   -0.0799874 
H  1.29028   -1.42384    1.33567  -0.151356  -0.0353319  -0.42909   
H  3.58048   -3.14478    1.07751  -0.110894   0.16905    -0.106768  
H  5.49948   -3.7245     2.39289  -0.0953012  0.277336    0.211023  
H  5.23179    0.0273941  4.4733   -0.0810073 -0.0887958   0.0410441 
H  3.16283    0.550135   3.20339   0.168458   0.0343647  -0.0700274 
H  1.97177    1.87604   -1.85059  -0.217624  -0.210497    0.0778824 
H  0.0943931  2.39683   -3.24591   0.017789   0.364763   -0.574279  
36
Energy=-233.617513465 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69027   0.82304   -1.50764     0.632457   0.355131   0.392673 
N  6.10142   0.295791  -0.294858    1.622      0.755681  -0.152595 
C  6.99205  -0.446245   0.572096   -0.115576  -0.301096   0.0354163
C  4.74915   0.15217   -0.221124   -1.15703   -0.77478    0.326207 
C  3.88733   1.26544   -0.142695    0.525288  -0.21563    0.0749296
C  2.53459   1.1053    -0.0453671  -0.637517  -0.0623267  0.143005 
C  1.95194  -0.176128   0.00755415 -0.259912   0.661833   0.1639   
C  0.52927  -0.409041   0.101881   -0.368137   0.739769  -0.319819 
C -0.48594   0.499296   0.139157    1.1456     0.0298858  0.146737 
C -1.89081   0.231672   0.219352    0.144925  -0.552853  -0.291303 
C -2.44195  -1.05593    0.0921062   0.882621  -0.422545   0.269966 
C -3.77935  -1.28135    0.174945   -0.792236   0.649702   0.0668046
C -4.66232  -0.197021   0.376395    0.534935  -0.297869   0.0823979
N -6.06966  -0.401087   0.414728    0.21576    0.067568   0.171896 
O -6.47641  -1.51338    0.149252   -0.259186  -0.162947  -0.0480666
O -6.76994   0.548349   0.714404   -0.087597  -0.0828194 -0.05908  
C -4.13647   1.07883    0.553767    0.062553  -0.424499  -0.627541 
C -2.78477   1.27474    0.396179   -0.432858   0.408622   0.397123 
C  2.80743  -1.27267   -0.00831318  0.0917133 -0.336313  -0.372068 
C  4.17511  -1.13311   -0.147133   -0.790488   0.646559   0.0450614
H  6.85604  -0.0272768 -2.16616     0.35665   -0.0246045 -0.428754 
H  7.66972   1.35609   -1.31603    -1.02475   -0.570639  -0.0681912
H  6.00759   1.50382   -2.00472    -0.0644976  0.130023   0.0673908
H  6.39599  -1.22068    1.04122     0.0573302 -0.0713942  0.437473 
H  7.84086  -0.967008   0.0897786  -0.428683   0.452894  -0.223578 
H  7.40157   0.231193   1.34071    -0.0732293 -0.208637  -0.176576 
H  4.32956   2.24457   -0.0543965   0.0221807  0.104611  -0.289156 
H  1.87468   1.96627    0.0331448   0.290681  -0.103405  -0.0470749
H  0.29242  -1.44664    0.0515765  -0.284672  -0.582435   0.124606 
H -0.212644  1.55456    0.180518   -0.154182  -0.210118  -0.0267605
H -1.77998  -1.91763   -0.00255937 -0.181823   0.315294  -0.10394  
H -4.15983  -2.27547    0.0873818  -0.302053  -0.285426  -0.0608118
H -4.77651   1.92206    0.684911   -0.382713   0.211921   0.153545 
H -2.45525   2.28528    0.481142    0.469316   0.425987   0.0260135
H  2.34341  -2.25588   -0.00757673  0.28415    0.0382297  0.0940149
H  4.75687  -2.01867   -0.254036    0.458982  -0.303372   0.0761542
36
Energy=-232.870526877 Properties=species:S:1:pos:R:3:forces:R:3
C  1.541      2.77003   -5.1441     -0.576022   0.0428197  0.517171  
N  2.44381    1.97985   -4.33371     0.514409   0.772131  -1.97506   
C  3.59986    1.45039   -5.02557     0.0494477 -0.445028   0.0976605 
C  1.99088    1.42744   -3.17422    -0.268771  -1.22738    1.14037   
C  1.71046    2.21297   -2.03731     0.318486  -0.137851  -0.819461  
C  1.27938    1.64221   -0.873947   -0.154702  -0.750351   1.09393   
C  1.12471    0.246918  -0.75749     1.25694    0.116549  -0.110947  
C  0.822232  -0.540324   0.432783   -0.537235   1.2713     2.09408   
C  1.19894   -0.326894   1.72494     0.208863   1.28654   -2.46763   
C  0.691089  -0.90979    2.93443    -0.552916  -0.950006   0.849576  
C -0.403765  -0.448928   3.68728     0.0513155  0.652165  -1.38843   
C -0.847499  -1.10265    4.79275     0.554997  -1.03089    0.870113  
C -0.188679  -2.27484    5.22623    -0.144952   0.598189  -0.779111  
N -0.602058  -2.94847    6.40905    -0.290619  -0.319157   0.166666  
O -0.847962  -2.26286    7.37992    -0.0799981 -0.0155691 -0.0183027 
O -0.685943  -4.16211    6.36857     0.160639   0.230683   0.0517101 
C  0.86591   -2.77641    4.4699     -0.261326   0.550669   0.664131  
C  1.32673   -2.05       3.39739    -0.0614943 -0.494236   0.0622203 
C  1.46007   -0.53151   -1.86026    -0.451654  -0.074361  -0.449126  
C  1.85903    0.0287941 -3.05867    -0.388916   0.507554   0.748496  
H  1.36101    3.68083   -4.57646    -0.483577   0.268788  -0.169045  
H  0.559131   2.24768   -5.35208     0.855411   0.399287   0.199675  
H  2.00123    3.04775   -6.08626     0.0625867 -0.116149   0.00569388
H  3.85505    0.51698   -4.53696     0.459145  -0.102045   0.0870448 
H  3.47396    1.20717   -6.09762    -0.335563   0.294747   0.41728   
H  4.43666    2.16381   -4.93506    -0.15706   -0.205481  -0.0470345 
H  1.94617    3.26417   -2.07585    -0.285475   0.129408  -0.0672393 
H  1.08152    2.24977    0.00620016  0.0353864 -0.0286343 -0.193534  
H  0.0257465 -1.21906    0.232331   -0.364682  -0.744163   0.128682  
H  2.01058    0.380682   1.89973    -0.114694   0.0744103 -0.106289  
H -0.968128   0.417869   3.34108     0.288868  -0.158833   0.0343953 
H -1.6913    -0.729806   5.33098    -0.255089   0.0556303  0.314418  
H  1.39909   -3.64606    4.78185     0.0433136 -0.439564   0.189904  
H  2.17753   -2.45697    2.89989     0.389659   0.026751  -0.486648  
H  1.29808   -1.60286   -1.77095     0.242169   0.112356  -0.168494  
H  2.00089   -0.622542  -3.88917     0.273111  -0.150278  -0.486869  
36
Energy=-231.778871803 Properties=species:S:1:pos:R:3:forces:R:3
C -2.54391     0.376545   -4.53639   0.53284    0.188849    0.244019   
N -2.5866     -0.0288914  -3.14717  -1.61391   -0.640286   -0.828471   
C -3.84637     0.138937   -2.453    -0.0167464  0.771934    0.0574352  
C -1.4257     -0.13703    -2.44339   1.20321    0.23682     1.28505    
C -0.50538    -1.17779    -2.68442  -0.712299   0.484594    0.131374   
C  0.643622   -1.28701    -1.95443   1.72031    0.00178214  1.23582    
C  0.93944    -0.381528   -0.916687 -1.27329    2.21133     2.48531    
C  1.98632    -0.0530469   0.144046  1.58524   -2.99693    -0.708037   
C  2.14375     0.209753    1.47193  -2.74709   -0.385389   -2.14565    
C  3.30286     0.0730306   2.3084    1.36287    0.0897522   0.155195   
C  3.63694    -1.03322     3.10994  -1.16437   -0.355848   -0.941546   
C  4.79111    -1.08564     3.8251    0.933081   0.873239    0.25377    
C  5.68841     0.00504547  3.7897   -0.650733  -0.376284   -0.385824   
N  6.87769    -0.00473198  4.57023   0.178778  -0.016984   -0.11532    
O  7.09369    -0.993493    5.24016   0.149971   0.0127903   0.147819   
O  7.59959     0.973539    4.51139  -0.0524995 -0.184934    0.103353   
C  5.40232     1.08914     2.96589  -0.258392  -0.242361    0.82433    
C  4.19407     1.1333      2.3113    0.584844   0.162656   -0.161774   
C  0.00184751  0.607786   -0.639749 -1.29928    0.597783   -0.851516   
C -1.14687     0.760053   -1.39246   0.524806  -0.489828   -0.259741   
H -1.77472    -0.239221   -4.99829   0.148672   0.233181   -0.304829   
H -2.29207     1.47109    -4.67319  -0.193298  -0.856534    0.151925   
H -3.48522     0.164812   -5.03209  -0.09696    0.0369093   0.013761   
H -4.5909      0.239248   -3.23449  -0.296516   0.199078    0.0874578  
H -4.19774    -0.684759   -1.80309   0.794703   0.0890267  -0.293461   
H -3.8115      1.05951    -1.84578  -0.398096  -0.168611   -0.0478813  
H -0.781517   -1.94697    -3.38739   0.179884   0.074212   -0.21531    
H  1.34213    -2.10171    -2.13131  -0.137488   0.053318   -0.0802028  
H  2.81324    -0.435483   -0.408407  1.90835   -0.151079    0.439574   
H  1.27689     0.591136    2.01329  -0.141564  -0.249539    0.0584603  
H  2.9928     -1.91344     3.10768   0.0216987  0.334058   -0.000809796
H  5.01719    -1.94907     4.41169   0.18973   -0.217272    0.283686   
H  6.04718     1.93826     2.93372   0.428836   0.211831    0.0119293  
H  4.00995     2.02009     1.74854  -0.354639   0.29326    -0.425381   
H  0.260393    1.32414     0.136138 -0.4995    -0.0701346  -0.214931   
H -1.76751     1.60089    -1.1878   -0.54115    0.245609    0.0104134  
36
Energy=-232.096240452 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0829384 -5.38679    1.99122   0.651011  -0.171356  -0.786291 
N  0.666795  -4.22857    2.43004  -0.332984  -1.3233     0.522398 
C  0.817252  -4.07409    3.86146  -0.0948999  0.18931   -0.037377 
C  0.799589  -3.17207    1.581    -0.0946888  1.79069   -0.431106 
C  1.61769   -3.23904    0.434496 -0.391224  -0.214816   0.837225 
C  1.75971   -2.1635    -0.394997  0.0673538  1.73035   -1.00052  
C  1.11688   -0.940045  -0.122483  0.0224815  1.50346    2.24779  
C  1.06249    0.47625   -0.641908  2.0651    -0.385222  -2.18364  
C  1.62936    1.68391   -0.363822 -0.938974  -2.52045    1.55919  
C  1.6953     2.86291   -1.17814  -0.648303   0.462616  -1.23329  
C  0.584946   3.45886   -1.80251  -0.371101  -0.833499   0.940502 
C  0.707597   4.53781   -2.6193    1.12119    0.905927  -0.518022 
C  1.98611    5.0811    -2.8766   -0.565158  -0.909828   0.757109 
N  2.14348    6.17822   -3.7684    0.0924818  0.642415  -0.587833 
O  1.88024    7.28347   -3.3415   -0.019044  -0.119434  -0.0992592
O  2.53605    5.93713   -4.89507  -0.100862   0.0331767  0.432359 
C  3.09324    4.53865   -2.23179  -0.665526  -0.0309061 -0.839418 
C  2.93584    3.40711   -1.46684   0.187939   0.271552   0.444282 
C  0.359434  -0.856797   1.04107  -0.561981  -0.781894   0.633902 
C  0.170351  -1.94468    1.87176   0.28976   -0.134997  -0.797239 
H  0.496556  -6.25044    2.31132  -0.107474  -0.464081  -0.179755 
H -0.22245   -5.4135     0.868726  0.27225    0.169253   1.27071  
H -1.05465   -5.43888    2.47047  -0.371802   0.085093   0.0500415
H  0.994851  -3.02058    4.045     0.302604   0.1041     0.206121 
H -0.0508441 -4.34944    4.48987   0.080604  -0.130735  -0.55308  
H  1.68387   -4.66672    4.20079  -0.228245   0.146801  -0.0321979
H  2.21226   -4.12592    0.286198 -0.175679  -0.132613  -0.213135 
H  2.40593   -2.21352   -1.2684   -0.0558578 -0.0942285  0.144963 
H  0.705191   0.288133  -1.62791  -0.445649   0.858942  -1.22853  
H  1.99476    1.84384    0.651503  0.377427  -0.226157  -0.157797 
H -0.418755   3.09855   -1.57349   0.33725   -0.0853681 -0.103084 
H -0.160674   4.97195   -3.06466  -0.244055   0.212549  -0.250081 
H  4.07482    4.91055   -2.4217    0.340986   0.283298  -0.0747536
H  3.83276    3.00499   -1.05352   0.279213  -0.421082   0.373094 
H -0.163719   0.0795157  1.21893   0.0955809 -0.254929   0.322985 
H -0.503902  -1.83509    2.68875  -0.169727  -0.154641   0.563732 
36
Energy=-233.161374208 Properties=species:S:1:pos:R:3:forces:R:3
C  6.67566   0.185629   -1.80101   -0.576944    0.442564   -0.28773  
N  6.09314  -0.0385125  -0.494621   0.948951    0.285654    0.299531 
C  6.93716  -0.642906    0.515047   0.116211   -0.610583   -0.332114 
C  4.73762  -0.0919404  -0.374502  -1.58117    -0.62024     0.533214 
C  3.93479   1.06016    -0.502533   0.615287   -0.299688    0.131735 
C  2.57857   0.995158   -0.356043  -0.793292   -0.0908361   0.228058 
C  1.93403  -0.218229   -0.0452518  0.161293    0.696494    0.107324 
C  0.50883  -0.357156    0.149636  -1.03654     1.11       -0.248794 
C -0.443985  0.616881    0.172302   2.18854    -0.147738    0.437865 
C -1.85883   0.498817    0.37759   -0.831297   -0.979132    0.050472 
C -2.45151  -0.147549    1.47705    1.21989     0.210385    0.307044 
C -3.79776  -0.292254    1.59108   -1.0949      0.198083   -0.831399 
C -4.64486   0.19949     0.57296    0.853737    0.0747803   0.398196 
N -6.05363   0.0151372   0.644358  -0.334869    0.157069    0.143251 
O -6.45288  -1.08631     0.961425  -0.0357405   0.00839928  0.0951734
O -6.76264   0.970862    0.388393   0.125762   -0.208722   -0.102894 
C -4.08436   0.885279   -0.500024  -0.172629   -0.673887    0.404783 
C -2.71565   0.951543   -0.612031  -0.258683    0.577969   -0.0391353
C  2.73293  -1.34144     0.140954  -0.0434636  -0.346146   -0.386549 
C  4.10201  -1.30548    -0.0424201 -0.658287    0.758402   -0.103827 
H  6.98572   1.2287     -1.80648    0.166797    0.285966   -0.569489 
H  5.94609  -0.00179452 -2.64526    0.671024    0.168526    1.02159  
H  7.55788  -0.427053   -1.9524    -0.00755362 -0.226529   -0.0488951
H  7.95072  -0.380293    0.234252   0.271239   -0.177524    0.0798051
H  6.81727  -0.311288    1.56384   -0.547212    0.15       -0.693632 
H  6.81109  -1.73872     0.488714   0.329427    0.0827155   0.232267 
H  4.42751   2.01248    -0.613725   0.0146441   0.0369474  -0.316922 
H  1.96472   1.88928    -0.437647   0.256719   -0.119092   -0.059393 
H  0.204359 -1.37807     0.166614  -0.416101   -0.567754    0.21684  
H -0.102399  1.6525      0.144083  -0.0453086  -0.129855   -0.253388 
H -1.8262   -0.481952    2.30582   -0.0416764   0.0216298  -0.351994 
H -4.21214  -0.776745    2.44798   -0.28418    -0.197446    0.230299 
H -4.69363   1.24893    -1.29654   -0.382334    0.179262   -0.200958 
H -2.35057   1.43435    -1.48987    0.49176     0.189771   -0.343365 
H  2.22046  -2.27928     0.340568   0.274861    0.0397072   0.0972094
H  4.6359   -2.22498     0.0172863  0.436043   -0.279152    0.155817 
36
Energy=-231.69949794 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62685   2.02892    0.572655  -0.455141   0.0684722  0.0621248 
N  5.74688   1.82908   -0.559487   0.85949    0.538089  -0.157443  
C  5.87391   2.76982   -1.65294    0.0302748  0.607014   0.217203  
C  4.59961   1.1123    -0.402253  -1.64115   -0.344143  -0.00659602
C  4.61713  -0.284488  -0.210113   0.120633   0.71916   -0.390623  
C  3.45735  -0.993266  -0.0775588 -1.81334   -0.943633   0.161696  
C  2.20103  -0.360779  -0.154695  -2.12104    3.22367    0.697484  
C  0.711499 -0.611288   0.112023   0.945738  -3.11453   -0.731648  
C -0.543676 -0.0923854  0.223353   3.03273    1.00666   -0.455469  
C -1.78975  -0.797394   0.295316  -0.517264  -0.884472  -0.112869  
C -2.21101  -1.77502   -0.623739   1.43381    0.137558  -0.084549  
C -3.38418  -2.44522   -0.479444  -1.22428    0.147966   0.860972  
C -4.23049  -2.15079    0.612818   1.14475    0.22462   -0.4746    
N -5.48611  -2.80402    0.755835  -0.688083  -0.371703  -0.0120569 
O -5.57057  -3.66487    1.60725   -0.0533795  0.127092  -0.0271299 
O -6.39131  -2.45309    0.021618   0.351665  -0.130656   0.15894   
C -3.8121   -1.22251    1.56098   -0.448478  -0.180411  -0.863459  
C -2.65129  -0.518597   1.34339   -0.081783  -0.0213783  0.334554  
C  2.1841    1.00724   -0.405194   1.22332    1.24574   -0.0126508 
C  3.34593   1.74893   -0.501948  -0.03486   -0.727807  -0.0165107 
H  6.49829   1.15297    1.20538    0.0521575  0.146463   0.247983  
H  6.38951   2.96536    1.16166    0.124896  -0.740845  -0.515172  
H  7.66333   2.06343    0.254637   0.164463   0.135998  -0.114756  
H  6.66478   2.38429   -2.28619    0.410181   0.164005  -0.294575  
H  5.00204   2.92431   -2.31648    0.148872  -0.394871   0.753964  
H  6.1657    3.75108   -1.24138   -0.042569  -0.13828   -0.306648  
H  5.56465  -0.794241  -0.276578   0.041878  -0.0554568  0.279988  
H  3.47462  -2.07296    0.0523788  0.13128    0.112926   0.0807887 
H  0.828623 -1.66725    0.0314999 -1.52902   -1.60537    0.354348  
H -0.632726  0.992528   0.2942    -0.124905  -0.0668783  0.168984  
H -1.54993  -2.06538   -1.44127   -0.12952    0.250143   0.202966  
H -3.66398  -3.19134   -1.19059   -0.229744  -0.240708  -0.234117  
H -4.43718  -0.960757   2.38478   -0.280417  -0.0596744  0.364359  
H -2.42099   0.222617   2.07452    0.399722   0.417746   0.241845  
H  1.2101    1.48997   -0.422315   0.543502   0.201252  -0.170285  
H  3.25477   2.80608   -0.592513   0.255614   0.546243  -0.207043  
36
Energy=-232.514078325 Properties=species:S:1:pos:R:3:forces:R:3
C  4.88047   3.77069    2.13333   -0.123382    0.483947    0.0731597 
N  4.68589   3.40529    0.746138   1.35846     1.55074     0.276085  
C  5.08402   4.39216   -0.235529  -0.0313518   0.209566   -0.0393114 
C  3.79591   2.42489    0.427602  -1.26954    -0.761501   -0.801265  
C  4.04461   1.06991    0.728291   0.37653     0.778498   -0.341532  
C  3.15345   0.0949291  0.381489  -0.91535    -0.693227   -0.313055  
C  1.9668    0.402283  -0.312574  -0.267244    0.350466    1.82629   
C  0.80857  -0.488358  -0.495015  -0.482059   -1.55598     0.119159  
C -0.014419 -1.23184    0.296844   3.00118     1.56873     0.358594  
C -0.964757 -2.25431   -0.0410013 -0.902881   -0.513207   -1.37007   
C -0.660073 -3.60085   -0.309121   1.10937     0.741414    0.808909  
C -1.60732  -4.4919    -0.702898  -1.4873      0.0737977  -0.367764  
C -2.94375  -4.0661    -0.872111   1.11274     0.394486    0.451554  
N -3.94158  -4.96979   -1.3319    -0.469376   -0.546333   -0.323046  
O -4.78138  -5.32448   -0.53063    0.0200911   0.091576   -0.121617  
O -3.89095  -5.32124   -2.49618    0.0824727   0.0758545   0.395745  
C -3.27791  -2.75068   -0.565864   0.23482    -0.765251   -0.557013  
C -2.27964  -1.86486   -0.235581  -0.329194   -0.0593444   0.324919  
C  1.75216   1.73127   -0.662226  -0.222764    0.11603     0.0560709 
C  2.62097   2.73757   -0.285631   0.244741   -0.935778    0.134314  
H  3.9069    3.6841     2.61171   -0.0669842   0.240315    0.485599  
H  5.27745   4.82263    2.25978   -0.495582   -1.21853    -0.247091  
H  5.55622   3.07593    2.62045    0.287031   -0.0825924   0.18111   
H  5.61771   3.85701   -1.01264    0.321444    0.0397833  -0.307294  
H  4.28572   4.95908   -0.750915  -0.0231213  -0.176819    0.440019  
H  5.75666   5.1188     0.251236  -0.258963   -0.380133   -0.360882  
H  5.00464   0.810086   1.1441    -0.0536701  -0.00369981  0.281121  
H  3.35746  -0.950986   0.599136  -0.0159714   0.209258    0.0916518 
H  0.695897 -0.543757  -1.55307   -0.6997     -0.467864   -0.867003  
H  0.118078 -1.14696    1.3763     0.135718    0.103923   -0.0053993 
H  0.350023 -3.97037   -0.127861  -0.194654    0.249529   -0.155825  
H -1.34042  -5.51011   -0.883795   0.00363811 -0.370006   -0.148865  
H -4.27268  -2.39141   -0.704541  -0.467831    0.00174487  0.00321904
H -2.59425  -0.858609  -0.0759918  0.15166     0.580368    0.139905  
H  0.814242  1.96089   -1.16181    0.208208    0.163905    0.0193939 
H  2.3407    3.74237   -0.499927   0.128811    0.506323   -0.139786  
36
Energy=-233.346830882 Properties=species:S:1:pos:R:3:forces:R:3
C -4.16399  -1.29286  -1.4588    -0.799897    0.182891    0.398886 
N -3.67603  -0.275566 -0.551838  -0.735818   -0.315873    0.84811  
C -4.57578   0.809604 -0.220446  -0.203876    0.170838   -0.650426 
C -2.33324  -0.125291 -0.381449   1.32931     0.643677    0.0460826
C -1.5588   -1.08724   0.299105  -0.485595    0.267092   -0.0550071
C -0.217027 -0.911503  0.48293    0.647044    0.0583937   0.103247 
C  0.438142  0.248077  0.0241736  0.283001   -0.947944    0.0810617
C  1.87202   0.434574  0.100677   0.710588   -0.433693    0.281305 
C  2.87597  -0.467408  0.28942   -1.14595    -1.44534     0.216632 
C  4.3039   -0.333856  0.412064  -0.229689    1.0381      0.051993 
C  5.28693  -1.3387    0.45483   -1.26307    -0.691185   -0.488745 
C  6.60877  -1.05194   0.584521   0.567369    1.0619      0.0568351
C  7.02679   0.292603  0.700458  -0.483479   -0.520385   -0.180017 
N  8.39967   0.614     0.889154  -0.0125584   0.072242   -0.0591592
O  9.21829  -0.141634  0.407495   0.221657   -0.116498    0.0659938
O  8.66151   1.62472   1.51486   -0.00123158 -0.059168   -0.120619 
C  6.07722   1.30564   0.611824   0.113594   -0.474244    0.693941 
C  4.74494   0.972053  0.548166   0.883279    0.781797   -0.285624 
C -0.337866  1.22363  -0.59277    0.0640752   0.188991   -0.328056 
C -1.68864   1.04741  -0.824422   0.647524   -0.550958    0.474631 
H -4.12439  -0.861931 -2.45724   -0.30665    -0.163632   -0.471409 
H -5.22296  -1.61259  -1.22106    1.09731     0.427475   -0.133974 
H -3.51882  -2.16473  -1.44424    0.0550151  -0.0313614   0.169257 
H -5.39963   0.352543  0.315722  -0.460935    0.0260971   0.0162425
H -4.20252   1.62167   0.43188    0.427627   -0.743356   -0.462919 
H -4.94233   1.26635  -1.15555   -0.180212    0.113499    0.252866 
H -2.07039  -1.91456   0.763721   0.00102354 -0.21601    -0.19921  
H  0.373426 -1.64725   1.0242    -0.219776    0.089171   -0.107678 
H  2.11961   1.46161  -0.0376937  0.375637    0.616612   -0.180507 
H  2.59241  -1.51284   0.418443  -0.300999    0.0311029  -0.159751 
H  4.99868  -2.3801    0.306197  -0.0602908   0.259249    0.168791 
H  7.32767  -1.84168   0.598994   0.358494   -0.177866    0.0713922
H  6.35663   2.32959   0.718386   0.315586    0.375823   -0.0435728
H  4.06618   1.79441   0.547749  -0.447302    0.18438    -0.0271084
H  0.185968  2.09502  -0.977844  -0.2844      0.00337495  0.0461897
H -2.1969    1.79143  -1.39204   -0.476407    0.294815   -0.089672 
36
Energy=-233.064166363 Properties=species:S:1:pos:R:3:forces:R:3
C  4.10933  -4.97396  -0.342714  -0.362536  -0.733613   0.56452    
N  2.6994   -4.65384  -0.415013   0.0447086 -0.467183   0.298718   
C  1.81453  -5.65255  -0.977521   0.345067  -0.204624  -0.409786   
C  2.31685  -3.34754  -0.370993  -0.814583   1.38115   -0.405959   
C  2.42139  -2.5825    0.808854  -0.0163301 -0.579789  -0.325416   
C  2.01166  -1.28024   0.844221  -0.442741   0.789552  -0.000844032
C  1.44503  -0.661024 -0.287077  -0.264985  -0.249302   0.663588   
C  0.924415  0.688532 -0.325571   0.484802   1.29819    1.23152    
C  0.656775  1.52151   0.719243  -0.113418  -1.93924    0.643808   
C  0.193562  2.88199   0.786007  -0.306011   0.51971   -1.18684    
C -0.886477  3.39086   1.52928    0.555827  -1.38334    0.655613   
C -1.2678    4.69275   1.45187    0.509226   1.18085   -0.722932   
C -0.580907  5.57471   0.587977   0.160503  -1.16649    0.493725   
N -0.992178  6.92972   0.451926  -0.21927    0.833404   0.193745   
O -1.64379   7.21411  -0.531762   0.152879  -0.029361   0.106447   
O -0.670031  7.70989   1.32895   -0.128762  -0.252966  -0.250632   
C  0.521009  5.10555  -0.120144  -0.996799   0.161997  -0.00584717 
C  0.83282   3.76759  -0.0657595  0.266633   0.585571  -0.079648   
C  1.28638  -1.43484  -1.43187    0.366368   0.0682503 -0.400367   
C  1.73116  -2.74126  -1.50075    0.0844877  0.648697   0.728432   
H  4.37249  -5.42562  -1.29713    0.388268  -0.28144   -0.0617562  
H  4.34314  -5.69297   0.499019  -0.236005   0.589782  -0.779791   
H  4.7078   -4.07767  -0.219732  -0.113933   0.0943235  0.152388   
H  1.63142  -6.36676  -0.182856  -0.0550666 -0.526424   0.0628332  
H  0.817011 -5.33075  -1.33207    0.767811   0.436066   0.287632   
H  2.33012  -6.14813  -1.81773   -0.274291  -0.0975374  0.124714   
H  2.73422  -3.08177   1.71159    0.324128   0.0452442  0.00315465 
H  2.07725  -0.699023  1.76118    0.079709  -0.206512  -0.139099   
H  0.896104  1.07789  -1.31696   -0.397114   0.355075  -0.575732   
H  0.702995  1.09684   1.72299   -0.0133683 -0.281613  -0.0987215  
H -1.39483   2.7479    2.24891    0.0883838  0.0312222 -0.324395   
H -2.08449   5.04607   2.04255   -0.314085   0.205188   0.125944   
H  1.04722   5.73921  -0.797978   0.20753    0.393787  -0.164353   
H  1.64787   3.46164  -0.681457   0.37867   -0.429508  -0.15398    
H  0.88526  -0.934245 -2.30966   -0.0460942 -0.29736    0.0402235  
H  1.66868  -3.23881  -2.44023   -0.08961   -0.491754  -0.290902   
36
Energy=-231.694346157 Properties=species:S:1:pos:R:3:forces:R:3
C  3.24361   -0.907868    5.36022   0.856318   -0.474263   0.139698  
N  3.86814   -0.615217    4.08745   0.329893   -0.211424   0.37576   
C  5.09084    0.160349    4.10508  -0.110604    0.348247   0.421374  
C  3.11654   -0.682831    2.95378  -0.612123    0.444719  -1.48887   
C  2.66033   -1.91313     2.43755   0.510059    0.569708   0.259548  
C  1.92736   -1.96726     1.28653  -1.08348     0.0689785 -1.79298   
C  1.62283   -0.800663    0.558068 -0.48998     3.89422   -0.0956715 
C  0.749302  -0.289924   -0.595221 -0.0472248  -3.19751   -0.862678  
C  0.322003   0.774399   -1.33126   1.27353    -0.562705   3.13547   
C -0.491278   0.798592   -2.51302  -0.559065   -1.03792   -0.863621  
C -1.78457    0.253534   -2.60352   0.312462    0.124852   1.27673   
C -2.48379    0.240574   -3.76852   0.163474    0.539083  -1.28806   
C -1.90186    0.77035    -4.94184   0.0347658  -0.0117676  1.00717   
N -2.59438    0.723824   -6.1836   -0.407617    0.037817  -0.199594  
O -1.95721    0.387552   -7.16036   0.00269387  0.126454  -0.0288436 
O -3.77581    1.01681    -6.18414   0.182747   -0.163221   0.00803287
C -0.643345   1.35867    -4.86582  -0.41735    -0.887259  -0.0931245 
C  0.0578978  1.29156    -3.68512  -0.0199559   0.591002  -0.117315  
C  2.12527    0.405169    1.0356    0.778923    0.486479   1.54311   
C  2.83404    0.486442    2.21896  -0.176361   -0.597748  -0.340857  
H  3.31281    0.00146491  5.95393  -0.0386371  -0.0107912  0.470609  
H  3.75444   -1.75945     5.90246  -0.402885    0.787777  -0.454419  
H  2.19306   -1.14707     5.23474   0.00694926 -0.137342  -0.155979  
H  5.88753   -0.546723    4.3062    0.46159    -0.0272845  0.278453  
H  5.38623    0.696119    3.18313  -0.746439   -0.450588   0.278965  
H  5.02807    0.899248    4.92207   0.257158   -0.0739304 -0.184514  
H  2.99426   -2.81956     2.91602  -0.255744   -0.0587334  0.144536  
H  1.59279   -2.91979     0.881961  0.014105    0.0296705  0.180453  
H  0.583897  -1.2747     -0.966846 -1.36671    -0.648908  -1.67189   
H  0.514134   1.77041    -0.929974  0.179264    0.0651155 -0.198885  
H -2.28124   -0.106126   -1.70149   0.31678    -0.0318638 -0.19856   
H -3.4696    -0.169532   -3.79519  -0.349923   -0.154045  -0.169048  
H -0.16641    1.74716    -5.73732   0.0333618   0.199618  -0.418569  
H  1.04091    1.70383    -3.71193   0.530598    0.16067    0.304345  
H  1.84954    1.30228     0.486811  0.42984    -0.0923771  0.453031  
H  3.09908    1.45476     2.5742    0.409591    0.35527    0.346183  
36
Energy=-233.327958159 Properties=species:S:1:pos:R:3:forces:R:3
C -6.92188   0.78793    0.0467292  0.184086   1.35599   -0.996434  
N -6.02734   0.0785624 -0.84042   -1.66929   -0.0503827 -0.218929  
C -6.5099   -0.221848  -2.17427    0.298537  -0.154337   0.107862  
C -4.70982  -0.0478513 -0.54715    1.45946   -1.08929    0.294907  
C -3.95071   1.01497   -0.0699024  0.624586   0.047033   0.594776  
C -2.61895   0.834342   0.257413  -0.278918   0.697922  -0.347451  
C -1.95801  -0.374523   0.0905232  0.38925    1.19496    0.0380046 
C -0.549934 -0.453844   0.323166   1.60976    0.0698045  0.086928  
C  0.428598  0.501162   0.368711  -1.68635   -0.613104  -0.170335  
C  1.82582   0.344605   0.574717   0.222475  -1.30108   -0.258002  
C  2.40767  -0.945529   0.539926   0.339399   0.793489   0.0970009 
C  3.76554  -1.10962    0.679677  -1.15519    1.01839   -0.00968042
C  4.57192   0.0290878  0.756955   0.31119   -1.07219    0.682928  
N  5.97558  -0.200785   0.940094   0.242503   1.30917   -0.247036  
O  6.36229  -1.31252    1.22298    0.0314308 -0.0512646 -0.0469074 
O  6.69722   0.785922   0.802215  -0.135699  -0.678094   0.137699  
C  4.03172   1.29941    0.820492  -0.990532  -0.210692  -0.466024  
C  2.6502    1.45081    0.728839   1.00306   -0.260139  -0.119657  
C -2.67814  -1.4381    -0.42809   -0.121152   0.228935   0.118917  
C -4.01563  -1.29974   -0.704549   0.155057   1.43626   -0.131459  
H -7.72767   0.191203   0.394258  -0.837687  -0.885768  -0.0391626 
H -7.37937   1.73356   -0.379934   0.522764  -0.842108  -0.00455789
H -6.39202   1.08251    0.917608   0.653236   0.302224   0.770601  
H -5.6159   -0.581472  -2.71542   -0.811987  -0.285341  -0.0173742 
H -7.39877  -0.905743  -2.20671    0.955983   0.287097   0.130451  
H -6.80846   0.710876  -2.65942   -0.152874   0.121455  -0.0640716 
H -4.33056   2.01531    0.0663549 -0.388491  -0.0846744 -0.114796  
H -2.04292   1.71086    0.513168  -0.0174034 -0.0171692  0.280139  
H -0.172984 -1.44878    0.428979  -0.0536332 -0.692599   0.143557  
H  0.143011  1.49276    0.159272  -0.399876   1.17674    0.0133936 
H  1.80243  -1.80291    0.357787  -0.28629   -0.318973   0.092572  
H  4.09915  -2.09942    0.761697   0.941235  -0.857077  -0.122351  
H  4.66218   2.15075    0.856493   0.464609   0.465712   0.164665  
H  2.2316    2.42934    0.715898  -0.221188   0.479033   0.124004  
H -2.08792  -2.30557   -0.638461  -0.312499  -0.653128  -0.10103   
H -4.48082  -2.11383   -1.17069   -0.889564  -0.866797  -0.403149  
36
Energy=-232.609534348 Properties=species:S:1:pos:R:3:forces:R:3
C -2.21593   -0.605584    5.57474   -0.514057  -1.05097    -0.0915592
N -3.0612    -0.14054     4.49749   -0.390083  -0.332705    1.23087  
C -4.25129    0.624744    4.81476    0.178417  -0.0457943  -0.013831 
C -2.60345   -0.162794    3.22164   -0.14225   -0.717583   -1.99461  
C -1.31884    0.251254    2.88701    0.447311  -0.468822   -0.575898 
C -0.875383   0.173601    1.57909    0.377435   0.356174   -0.17998  
C -1.67733   -0.265709    0.535089  -0.526845   0.897194   -0.883887 
C -1.43752   -0.00845839 -0.885047   2.92149   -0.408137   -0.714345 
C -0.187384  -0.147604   -1.42304   -1.24235    1.64076     1.14134  
C  0.312051   0.208313   -2.73062   -0.506735  -1.42861    -0.914673 
C  1.11504   -0.798863   -3.31801   -0.382712   0.95068    -0.179255 
C  1.47393   -0.729581   -4.64339   -0.580909   0.948228    0.753842 
C  0.948175   0.302585   -5.42512    1.13539   -0.0637149   0.411644 
N  1.39329    0.364742   -6.7871    -1.01427   -0.146261   -1.24766  
O  2.53765    0.673975   -7.03268   -0.221032  -0.153081    0.240203 
O  0.538705   0.0885776  -7.6278     0.762015   0.306016    0.506123 
C  0.184467   1.31437    -4.87502   -0.0476671 -0.659301    0.626611 
C -0.131184   1.26106    -3.51949    0.0744892 -0.416133   -0.490273 
C -2.9775    -0.639607    0.832618   0.0469343  0.171412    0.622575 
C -3.42159   -0.62771     2.1315     0.982105   0.825384    0.497639 
H -1.21525   -0.255873    5.52473    1.00827    0.325156   -0.381224 
H -2.16009   -1.73172     5.69415   -0.283248   0.910024   -0.489841 
H -2.6014    -0.229884    6.48919   -0.494154   0.273222    0.919041 
H -4.27829    1.43647     4.06523   -0.670484  -0.46005     0.24615  
H -5.18971    0.0152881   4.89718    0.666906   0.494936   -0.409075 
H -4.09864    1.10617     5.78398   -0.103483  -0.00549488  0.0269005
H -0.609894   0.651847    3.59442   -0.222062  -0.0241224   0.257029 
H  0.0839532  0.611978    1.34885    0.170611  -0.104174   -0.0365222
H -2.17986    0.25729    -1.60719   -0.803544  -0.123759    0.281128 
H  0.610645  -0.298021   -0.752808   0.767091  -0.774481    0.82427  
H  1.41235   -1.64868    -2.7488     0.184765  -0.24844     0.404359 
H  2.16415   -1.44832    -4.96704    0.540362  -0.700949   -0.932481 
H -0.222916   2.07568    -5.48984   -0.127676   0.539635   -0.388119 
H -0.769052   2.00386    -3.10202   -0.237891   0.406748    0.251059 
H -3.57736   -0.85941    -0.0258605 -0.624754  -0.338757    0.115165 
H -4.43608   -0.841562    2.27811   -1.12739   -0.374225    0.56729  
36
Energy=-231.700646429 Properties=species:S:1:pos:R:3:forces:R:3
C -6.59353   0.0104417 -2.21415    0.520195   -1.52082    0.852685 
N -5.83914   0.886292  -1.34558   -1.99441     0.313139  -0.670127 
C -6.60291   1.83986   -0.564471   0.515979    0.250118   0.173166 
C -4.54255   0.624053  -1.04908    1.81154     0.609394   0.0998708
C -4.09756  -0.655226  -0.734358   0.59393    -0.530181  -0.591729 
C -2.75838  -0.8888    -0.478677  -1.20406    -0.247099  -0.133218 
C -1.80424   0.118986  -0.472525   0.348771   -2.77755    4.05923  
C -0.701029 -0.435524   0.527812   1.77321     2.97229   -3.49901  
C  0.469074  0.261284   0.397599  -0.714827   -1.55162   -0.875182 
C  1.83274  -0.191906   0.552238   0.00993562  0.715562   2.13489  
C  2.68851   0.766225   1.14709    0.205634   -0.947265  -0.367654 
C  3.94035   0.412382   1.59201   -0.966112   -0.586428  -0.611642 
C  4.31382  -0.933098   1.53646    0.739669    0.252977  -0.618581 
N  5.64292  -1.26865    1.95927    0.00366665  0.742717   1.07314  
O  6.23351  -2.20005    1.46005   -0.205331   -0.0138975 -0.0449003
O  6.08705  -0.543511   2.84825    0.127298   -0.538241  -0.539075 
C  3.51199  -1.88593    0.93752   -0.853355    0.678055  -0.196636 
C  2.26599  -1.50633    0.444273   0.494215   -0.0611452  0.495465 
C -2.22798   1.41116   -0.736126   0.538735   -0.427205   0.339985 
C -3.54095   1.6588    -1.05114   -0.354998   -1.44438    0.34016  
H -7.60077   0.317806  -2.34508   -0.832576    0.479019   0.302525 
H -6.62485  -1.08099   -1.90862    0.0677876   0.971111   0.0144225
H -6.1624    0.0340447 -3.18345    0.658098   -0.0726405 -1.04398  
H -5.87388   2.64272   -0.351556  -0.874276    0.153471  -0.0945609
H -7.56554   2.17647   -1.03234    1.23887    -0.160174   0.113745 
H -6.85738   1.39206    0.399479  -0.221933   -0.0403805  0.220858 
H -4.74088  -1.5182    -0.664008  -0.352497    0.200084  -0.091224 
H -2.4796   -1.87087   -0.127487  -0.040193   -0.086929  -0.158719 
H -0.569533 -1.4017     0.966431  -1.04112    -0.237378  -0.0212484
H  0.430073  1.17285   -0.127961  -0.133551    1.15092   -0.293803 
H  2.35244   1.76547    1.29922   -0.195046    0.445158  -0.139458 
H  4.55179   1.20207    1.90866    0.998693    0.415269   0.713109 
H  3.80444  -2.90471    0.925907   0.306515   -0.594659  -0.0993351
H  1.61806  -2.24588    0.0366459 -0.321417   -0.337457  -0.280265 
H -1.4705    2.15569   -0.605627  -0.137311    0.738432  -0.165863 
H -3.8119    2.66461   -1.15775   -0.509725    1.08772   -0.397038 
36
Energy=-232.069404299 Properties=species:S:1:pos:R:3:forces:R:3
C -5.2267    0.202987  -4.12811   1.5202     0.225337  -0.118711   
N -5.283    -0.151516  -2.72735  -0.898462   0.149193  -1.22781    
C -6.43122  -0.923261  -2.29274   0.133625   0.190982   0.451156   
C -4.17993  -0.0438171 -1.94666   0.832472   0.609411   1.74189    
C -2.92339  -0.45555   -2.377     0.598185   0.5716     0.0758126  
C -1.81525  -0.289991  -1.56586   0.443022  -0.315359   0.134086   
C -1.88972   0.239547  -0.285198 -0.106259  -1.90372    1.40429    
C -0.899545 -0.0951591  0.795072  3.13019    2.25711   -1.36376    
C  0.300457  0.551953   0.681589 -1.6897    -1.67563   -1.13601    
C  1.55026   0.434608   1.37888   0.0680193  0.0756552  2.43706    
C  1.64481   1.31088    2.48677   0.519428  -0.897015  -0.495273   
C  2.70558   1.23268    3.35793  -0.0702792 -0.744849  -1.00485    
C  3.63768   0.205856   3.18558   0.199227   1.05681   -0.438661   
N  4.75885   0.192882   4.08006   0.121201  -0.878928   1.3686     
O  5.79696   0.727631   3.76088  -0.365494  -0.10825   -0.0838296  
O  4.5608   -0.389038   5.14566   0.32138    0.555028  -0.765248   
C  3.58709  -0.647076   2.09953  -0.811915   0.471979   0.000644553
C  2.53515  -0.526188   1.1947   -0.0707976  0.226127   0.5084     
C -3.13678   0.61426    0.187223 -0.129551  -0.161137  -0.493339   
C -4.24206   0.514945  -0.620831  0.59954   -0.760768  -1.0085     
H -5.57179  -0.564849  -4.77425  -0.203393  -1.11838   -0.517489   
H -4.21074   0.521968  -4.5175   -0.938792  -0.430804   0.860878   
H -5.87777   1.02463   -4.29236  -0.71088    1.08683   -0.118455   
H -6.54228  -0.641874  -1.22978  -0.702119  -0.206475  -0.526366   
H -7.35327  -0.802992  -2.92061   0.956417   0.36813    0.738786   
H -6.17492  -1.98564   -2.3044   -0.0763595 -0.283251  -0.0951713  
H -2.73426  -0.920014  -3.33201  -0.361839   0.015211  -0.11673    
H -0.884592 -0.727715  -1.89417   0.179958   0.0926059 -0.0462241  
H -0.947111 -0.749808   1.63908  -1.01385   -0.248995   0.00392495 
H  0.457231  1.12566   -0.187302 -0.227138   0.950431  -1.08391    
H  0.868033  2.01238    2.68449  -0.323851   0.370827  -0.129492   
H  2.7608    1.99136    4.07839   0.396679   0.449938   1.14129    
H  4.29117  -1.43313    1.99975   0.518633  -0.397831  -0.123825   
H  2.45618  -1.21823    0.38987  -0.0289738 -0.289979  -0.447625   
H -3.14529   0.907575   1.21631  -0.580087   0.298668   0.270954   
H -5.1642    0.735952  -0.176724 -1.22843    0.399507   0.203504   
36
Energy=-231.893094369 Properties=species:S:1:pos:R:3:forces:R:3
C -4.86648   -0.148439  -4.57215    -0.743961    -1.48163   -0.381775 
N -4.97159   -0.276473  -3.1358     -1.45135     -0.620708  -0.597312 
C -6.14394   -0.959419  -2.6202     -0.247419     0.996956   0.23875  
C -3.88991   -0.0810532 -2.34232     1.12024      0.767655   1.4091   
C -2.64137   -0.612668  -2.64589     0.704389     0.364543  -0.0635668
C -1.55285   -0.35525   -1.83214    -0.852517    -0.467173  -1.16158  
C -1.64256    0.390509  -0.665164    2.86855     -2.80194   -0.306365 
C -0.299962  -0.0144157 -0.00902343 -1.30592      2.9446     2.81201  
C -0.169455  -0.074389   1.35149    -1.31871      0.348187  -0.953323 
C  0.935595   0.1256     2.22915     1.92958     -0.760645  -1.14499  
C  2.17834   -0.376243   1.77313    -0.134701     0.720809   0.755816 
C  3.32658   -0.183806   2.50441    -1.16193      0.486336   0.108698 
C  3.26065    0.602964   3.65747     0.180965    -0.952686   0.390483 
N  4.46299    0.739045   4.42783     0.924923     0.682185  -0.688093 
O  4.47891    0.436333   5.59985    -0.219581     0.0954932 -0.136969 
O  5.4235     1.17836    3.79712    -0.438418    -0.43305    0.575018 
C  2.05896    1.08339    4.14193    -0.471319    -0.280117  -0.955635 
C  0.893695   0.839255   3.4191      0.528544    -0.0117438  0.0577914
C -2.88473    0.892584  -0.31345     0.963613    -0.331825   0.497092 
C -3.96734    0.700769  -1.1354      0.756256    -1.12368   -0.876833 
H -4.93919    0.853195  -4.91507    -0.34088      1.2074     0.0040348
H -5.62462   -0.749299  -5.16355     0.618109     0.485278   1.0375   
H -3.911     -0.486323  -4.88656     0.982111    -0.467548  -0.452738 
H -6.97255   -0.327522  -2.98833    -0.268789    -0.93215    0.0694023
H -6.23922   -2.05488   -2.84326     0.161332     0.96084   -0.26226  
H -6.13818   -0.855768  -1.53222     0.00582389  -0.131204  -0.0530792
H -2.44441   -1.24279   -3.49893    -0.37487     -0.0380254 -0.140712 
H -0.634132  -0.881303  -2.04365     0.026198     0.115198  -0.254762 
H  0.616131   0.214593  -0.510534    0.0178798   -0.157314  -0.787032 
H -1.05212   -0.184472   1.91494    -1.39904      0.0618866  0.446267 
H  2.24527   -0.870097   0.831744   -0.133191    -0.413946  -0.277995 
H  4.17757   -0.687283   2.15794     1.28808     -0.126317  -0.0534832
H  2.0341     1.69678    5.00606    -0.000229248  0.256332   0.610116 
H -0.0260302  1.25753    3.75386    -0.497326     0.121252   0.203479 
H -2.91185    1.35963    0.648974   -0.55258      0.425787   0.246781 
H -4.89153    1.03325   -0.772413   -1.16386      0.490955   0.0861727
36
Energy=-232.618953917 Properties=species:S:1:pos:R:3:forces:R:3
C -6.30287   0.356674   2.58013    0.998844    1.32767   -0.450284 
N -5.69616  -0.669294   1.76151   -1.71719     0.567863   0.563839 
C -6.59779  -1.63602    1.16487    0.495409   -0.516878  -0.0509422
C -4.42077  -0.537273   1.3213     1.78981    -0.776     -0.225924 
C -3.92989   0.662733   0.818672   0.789357    0.252377   0.256422 
C -2.61001   0.767818   0.418416   0.192252    0.302976  -0.382559 
C -1.72545  -0.301209   0.446469   0.125669   -0.736166  -1.47136  
C -0.489742 -0.400782  -0.347036   1.52558     2.76663    0.984909 
C  0.420281  0.619485  -0.296546  -2.20707    -1.80381   -0.896873 
C  1.62435   0.624054  -1.08018    1.0885      1.05405   -0.134805 
C  1.85218   1.55278   -2.12409    0.090822   -0.642067   0.87617  
C  3.10089   1.69259   -2.68217   -0.603793   -0.972105   0.923734 
C  4.16364   0.971366  -2.13147   -0.30468     0.0942831 -1.25506  
N  5.43419   1.12146   -2.77945    0.947482   -0.244669   1.05602  
O  5.47182   1.36891   -3.96387   -0.0943361   0.0656159  0.120461 
O  6.41784   0.973629  -2.05561   -0.481027    0.0585493 -0.65163  
C  3.96792   0.0382569 -1.13119   -0.746033    0.403541   0.197575 
C  2.68854  -0.1317    -0.607521   0.774889    0.286851  -0.650211 
C -2.201    -1.52128    0.898175  -0.606445    0.22946    0.0789935
C -3.48995  -1.63556    1.35643   -0.475712    1.18506   -0.534158 
H -7.34313   0.474046   2.40627   -0.93674     0.0554132 -0.56796  
H -5.84257   1.38988    2.50162   -0.261028   -1.17197   -0.178374 
H -6.21682   0.0710789  3.59846    0.252986   -0.297492   1.2619   
H -6.09159  -2.59986    1.35512   -0.952504   -0.0841292 -0.0475485
H -7.66529  -1.57836    1.50542    1.32712    -0.130412   0.0886844
H -6.60216  -1.49982    0.0804765 -0.151896    0.0233743 -0.209832 
H -4.52214   1.55699    0.704339  -0.298062   -0.158398   0.110356 
H -2.30623   1.68132   -0.0701959  0.121354    0.144914   0.0662999
H -0.174891 -1.21618   -0.962812  -0.542882   -0.701843   0.174683 
H  0.127712  1.50079    0.199832   0.00286773  0.92105    0.536776 
H  1.06583   2.18894   -2.45807   -0.505496    0.118235  -0.149859 
H  3.15678   2.31222   -3.52517    0.678796    0.736572  -0.787158 
H  4.79108  -0.481851  -0.712314   0.568504   -0.368075   0.126582 
H  2.54137  -0.804335   0.204151  -0.11608    -0.376794   0.326507 
H -1.50752  -2.32901    0.789639  -0.153409   -0.611711   0.339472 
H -3.81121  -2.6006     1.60529   -0.615857   -1.00195    0.555148 
36
Energy=-231.89541638 Properties=species:S:1:pos:R:3:forces:R:3
C -4.61238  -2.38639   -4.09775    0.214143   1.53698   -0.743481  
N -3.20287  -2.39285   -3.77574   -1.18412   -0.301883  -1.62654   
C -2.30452  -2.77473   -4.84897    0.520043  -0.5176     0.501082  
C -2.73853  -1.77395   -2.66255    1.02444    0.0980352  1.62968   
C -3.17453  -0.510221  -2.27979   -0.359393   0.251203   0.573643  
C -2.70736   0.0695492 -1.11405   -0.791797  -0.293888  -1.27192   
C -1.76244  -0.534684  -0.296696  -0.490509   3.73367   -0.249751  
C -1.38523   0.658471   0.589498   2.3887    -2.98637    1.93586   
C -0.101702  0.947853   0.964266  -1.36383   -1.7384     0.196567  
C  0.396823  1.40844    2.24071   -0.148888   2.19676   -0.914872  
C  1.50693   2.2816     2.1435    -0.416993  -0.343152   0.862794  
C  1.93277   3.00328    3.2335    -0.815189  -1.05606   -0.256838  
C  1.18742   2.93404    4.41357    0.572235  -0.0954023  0.318046  
N  1.66847   3.66713    5.54899    1.00311    0.334789  -0.447847  
O  0.914509  3.9969     6.43685   -0.0751934 -0.208568  -0.0467007 
O  2.86984   3.92851    5.50697   -0.706589   0.0244224  0.401081  
C  0.116267  2.07129    4.54721   -0.0927905 -0.175121  -1.07397   
C -0.27556   1.30674    3.45092    0.161661   0.541939   0.335559  
C -1.27526  -1.77367   -0.679242   0.351439   0.928595   0.592023  
C -1.76717  -2.39541   -1.79991   -0.698729   1.32904   -0.595106  
H -4.98725  -3.34567   -4.35348    0.0741314 -1.12007   -0.408479  
H -4.91746  -1.68543   -4.93509    0.542973  -0.466397   0.562151  
H -5.16527  -2.08521   -3.24361   -0.431761   0.412603   0.903055  
H -1.98681  -3.78967   -4.54838    0.0778601 -0.0247276 -1.06467   
H -2.70974  -2.68702   -5.89155    0.0185174 -0.302839   1.23053   
H -1.4117   -2.14622   -4.80091    0.0118681  0.0723523 -0.0838551 
H -3.87399   0.0845287 -2.84596   -0.0681379 -0.29306   -0.358467  
H -2.98473   1.09442   -0.918547  -0.269363  -0.0462151  0.0479116 
H -2.1152    0.984819   1.2993    -0.732317   0.218766  -0.191649  
H  0.673159  0.5569     0.36808    0.829977  -0.28135   -0.925457  
H  1.99751   2.42461    1.20891    0.21701   -0.125944  -0.431325  
H  2.82889   3.5316     3.10874    0.753157   0.990525   0.348614  
H -0.4491    2.05066    5.44359   -0.230189  -0.0534004  0.638555  
H -1.13647   0.685623   3.52805   -0.367206  -0.393841   0.0456219 
H -0.470948 -2.13439   -0.0725374  0.252055  -0.695068   0.00148157
H -1.2991   -3.28954   -2.07898    0.229673  -1.15031   -0.433327  
36
Energy=-232.831919579 Properties=species:S:1:pos:R:3:forces:R:3
C -1.08049    0.258828  -5.788     0.952827   1.53842   -0.272821   
N -0.121968  -0.218145  -4.81631   0.745335   0.224282  -1.35969    
C  1.26223   -0.317818  -5.24217  -0.355992  -0.941453  -0.266114   
C -0.421733  -0.236994  -3.49434  -0.269483  -0.832848   1.84711    
C -1.05239    0.828471  -2.86135  -0.668362  -0.189951   0.608773   
C -1.37889    0.753192  -1.51931  -0.0590331  0.449313   0.323449   
C -1.06432   -0.341449  -0.726306  1.32003    0.363576   1.02401    
C -0.976582  -0.32937    0.740868 -2.67805    1.02713    1.03279    
C -2.0091     0.186657   1.47521   0.747259   0.180079  -1.23868    
C -2.22589    0.300713   2.8779    1.45708   -1.05348    0.912831   
C -1.62868   -0.693553   3.68968  -0.396635   0.857956   0.239814   
C -1.73062   -0.638906   5.05967  -0.285944   0.799242  -1.04352    
C -2.35026    0.471102   5.64002   0.0467763 -0.879854   0.39991    
N -2.45311    0.471342   7.07053  -1.06126    0.501585   0.208772   
O -1.51634    0.0889121  7.73515  -0.0100223 -0.0726516 -0.106223   
O -3.53289    0.850872   7.52153   0.791913  -0.128765  -0.0987915  
C -2.96559    1.44307    4.87437   0.441928  -0.356885  -0.891511   
C -2.8997     1.35096    3.48617   0.0735276 -0.15353    0.706626   
C -0.393354  -1.39774   -1.32027   0.0944885  0.28569   -0.576179   
C -0.111452  -1.37162   -2.66352  -0.230213   1.35623   -0.173659   
H -1.50077   -0.515683  -6.37932  -0.0572718 -1.11239   -0.593844   
H -0.688531   1.04089   -6.50933  -0.0165281 -0.71411    0.83027    
H -1.90005    0.705909  -5.28361  -0.768073   0.496151   0.551413   
H  1.175     -0.67312   -6.28503   0.663479   0.538083   0.269569   
H  1.91413    0.583319  -5.0944   -0.8335    -0.43528   -0.350907   
H  1.71618   -1.13498   -4.67591   0.175276   0.096715   0.000665186
H -1.31419    1.75298   -3.35153   0.146657  -0.0916344 -0.32058    
H -1.76145    1.64507   -1.04634  -0.176814   0.0283941  0.0693556  
H -0.185697  -0.722042   1.34377   0.574131  -0.498613  -0.555222   
H -2.76916    0.69034    0.948619 -0.898493   0.435953  -0.943599   
H -1.05202   -1.47257    3.24789  -0.0117282 -0.428401  -0.282836   
H -1.36471   -1.47283    5.57774   0.463554  -0.52764    1.09273    
H -3.41058    2.28816    5.33414  -0.363598   0.434086   0.346589   
H -3.31859    2.12734    2.89062  -0.284323   0.339913  -0.316663   
H -0.0801554 -2.15816   -0.635579  0.224445  -0.624801  -0.286003   
H  0.46896   -2.16125   -3.03234   0.506606  -0.910505  -0.787825   
36
Energy=-232.819647212 Properties=species:S:1:pos:R:3:forces:R:3
C  0.258227   5.24788  -2.05241    0.359909     0.621273    -1.20293   
N  0.13545    3.95931  -2.6969    -0.34121      1.14876     -0.993207  
C  0.798561   3.7378   -3.9674     0.0834375    0.204507     0.180529  
C -0.346213   2.89562  -2.00813   -1.45998     -1.44198      0.2086    
C  0.0611223  2.60586  -0.710547  -0.472735    -0.246081     0.603167  
C -0.485571   1.53509  -0.0265004  0.492681    -0.0278768    0.206994  
C -1.41606    0.674264 -0.591503   0.415363    -0.26471      0.416061  
C -1.82655   -0.561618  0.0130121  0.0723855   -1.35848      2.24064   
C -1.52358   -1.03019   1.26213    1.06863      1.03745     -2.23586   
C -1.74786   -2.2949    1.90976   -2.13732     -0.568899     0.0679533 
C -2.81694   -2.25114   2.83678    0.695574    -0.704309    -0.372022  
C -3.28864   -3.40207   3.42254    0.938344     0.240715    -0.881184  
C -2.7586    -4.62758   3.01015   -0.344116     0.241319     0.892968  
N -3.26579   -5.79625   3.66881    0.898731    -0.810879    -0.0651145 
O -4.42162   -5.82194   4.02785    0.0837029    0.087038    -0.00509965
O -2.45046   -6.70097   3.84221   -0.711019     0.430675    -0.113708  
C -1.69726   -4.70068   2.12823   -0.120705     0.953737    -0.113663  
C -1.19358   -3.52393   1.57914   -0.490417    -0.183208     0.23828   
C -1.80441    0.911528 -1.8998     0.302532     0.327283     0.0680493 
C -1.32085    2.00217  -2.57886    1.17318      0.127065     0.833272  
H -0.426831   5.4005   -1.25645   -0.95129     -0.238657     0.504406  
H  0.153037   6.13874  -2.74584   -0.0658288   -1.20787      0.31738   
H  1.22185    5.32564  -1.61497    1.3323       0.314867     0.483233  
H  1.38375    2.81029  -3.83064   -0.425267     0.159357    -0.704992  
H  0.117556   3.74934  -4.859      0.46326     -0.344844     0.752868  
H  1.52519    4.5413   -4.11185   -0.0622705    0.000681523 -0.061492  
H  0.806503   3.1692   -0.171491   0.0530409    0.275811    -0.290163  
H -0.0567326  1.28119   0.931175  -0.125349     0.125073     0.164745  
H -2.45517   -1.2231   -0.544176  -0.388243    -0.0515082   -0.556     
H -0.819176  -0.484213  1.82285    0.59744      1.07971      0.745995  
H -3.30008   -1.32754   3.05617   -0.000513702  0.50369      0.139153  
H -3.99767   -3.26943   4.18241   -0.986401    -0.466428     0.705212  
H -1.32493   -5.64125   1.81157    0.264177    -0.606219    -0.0616449 
H -0.416845  -3.57672   0.853332   0.42426      0.015341    -0.326436  
H -2.43397    0.151984 -2.31439   -0.377892     0.146029    -0.609105  
H -1.58859    2.07771  -3.58834   -0.258376     0.481568    -1.1769    
36
Energy=-231.566457457 Properties=species:S:1:pos:R:3:forces:R:3
C -1.30856    2.5376     5.25846    1.07028   -1.14876    -0.291155  
N -1.2659     2.99874    3.88872    0.0379758  1.12933     1.12713   
C -0.848708   4.36519    3.64092    0.151976  -0.134834   -0.00647275
C -1.32023    2.1208     2.85717   -0.869483  -0.761679   -1.6035    
C -0.595253   0.934201   2.85389   -0.308829  -0.782309    0.0447924 
C -0.710449   0.0448916  1.8007     0.37582    0.685207    1.43293   
C -1.4988     0.29337    0.685892   3.9561    -2.33008    -0.574497  
C -0.840383  -0.713194  -0.319375  -4.19353    1.4151     -2.23826   
C -1.11723   -0.543389  -1.64834   -1.03623    0.00905237  2.05689   
C -1.33427   -1.48945   -2.71354    2.37337   -0.87396    -0.694082  
C -0.353856  -1.40295   -3.73114   -0.8942    -0.656425    0.125521  
C -0.281988  -2.35302   -4.72233   -0.764705   0.0529144   0.929822  
C -1.13174   -3.46007   -4.64989   -0.417294   0.494424   -0.804721  
N -1.07173   -4.40662   -5.72606    1.27625   -0.514644   -0.0538097 
O -2.0857    -4.79517   -6.26122    0.0295222  0.110493    0.267193  
O  0.0672739 -4.76353   -6.02381   -0.817158   0.15912    -0.106072  
C -2.11605   -3.559     -3.68506    0.371533   0.88738     0.375016  
C -2.21265   -2.56439   -2.71482    0.437846  -0.2302     -0.205541  
C -2.1952     1.48994    0.64106    0.438307  -0.733403   -0.686287  
C -2.14364    2.36142    1.70045    1.19182   -0.763378    0.666985  
H -1.21584    3.3223     5.96683    0.28665    0.932267    0.29611   
H -0.538942   1.75409    5.54016   -0.465189   0.743418   -0.497459  
H -2.25744    2.1002     5.44356   -1.04476   -0.650651    0.117739  
H -0.189079   4.30738    2.75607   -0.579331   0.632897    0.113056  
H -1.69015    5.10355    3.56568    0.597696  -0.650159   -0.285657  
H -0.218104   4.68554    4.4741    -0.0384659  0.0836119  -0.0156    
H  0.0849559  0.639837   3.63759   -0.0450395  0.351895    0.24518   
H -0.0441403 -0.80444    1.78746   -0.105624  -0.0436488   0.262221  
H -0.609718  -1.72523   -0.0629487  0.260582   0.0211629   0.753087  
H -1.46149    0.404671  -1.9506    -0.216651   1.34026    -0.201058  
H  0.371264  -0.622909  -3.71338    0.148002   0.485345    0.0233897 
H  0.391365  -2.15134   -5.49928    0.763537  -0.430552   -0.96834   
H -2.73539   -4.41774   -3.63467   -0.456562  -0.476811   -0.0898246 
H -2.9284    -2.66456   -1.93343   -0.377332   0.0180077   0.392424  
H -2.69205    1.67295   -0.288875  -0.501665   0.560902   -0.11578   
H -2.6245     3.28225    1.56898   -0.635222   1.06871     0.208636  
36
Energy=-234.141996868 Properties=species:S:1:pos:R:3:forces:R:3
C  0.804938  -2.9077    4.85527  -0.279594    0.388174   -0.444561  
N -0.157736  -2.77453   3.7755    0.361478    0.142766   -0.136333  
C -1.31394   -3.62742   3.77882  -0.32086    -0.167406    0.147001  
C  0.120019  -2.00892   2.67143  -0.207644   -0.110231    0.211529  
C  1.43322   -1.63634   2.34678   0.0351179  -0.263227    0.197552  
C  1.69138   -0.861407  1.25245   0.0901287   0.25025    -0.279242  
C  0.657498  -0.379469  0.431869  0.357875    0.0879351  -0.099381  
C  0.88171    0.460001 -0.719558 -0.21025     0.0106379  -0.0408673 
C  2.05013    0.997354 -1.11643   0.60537    -0.165656    0.178863  
C  2.30352    1.82483  -2.27063  -0.469758   -0.102703    0.0817068 
C  1.31382    2.14065  -3.21906   0.290591   -0.0990152   0.0859059 
C  1.60459    2.94365  -4.28981   0.104559    0.231523   -0.329867  
C  2.88734    3.47408  -4.44801   0.369173   -0.252467    0.377201  
N  3.21547    4.2798   -5.57692  -0.19645     0.0069096   0.280379  
O  2.3269     4.52731  -6.36452  -0.225228    0.0715326  -0.312482  
O  4.35451    4.68583  -5.67831   0.234359    0.0424457  -0.0453211 
C  3.88633    3.17767  -3.51094  -0.227189   -0.0919397  -0.169069  
C  3.58552    2.34853  -2.45719   0.241545    0.17547     0.178345  
C -0.648361  -0.75517   0.760358 -0.100499    0.120134    0.0039261 
C -0.922556  -1.55432   1.8417    0.267643    0.00982024  0.0793498 
H  0.273374  -2.94649   5.7972   -0.161923   -0.19037     0.214864  
H  1.43615   -2.01848   4.885    -0.0476801  -0.0595424  -0.0222441 
H  1.4385    -3.7833    4.74156   0.0824688  -0.245738    0.0225774 
H -2.20193   -3.13534   4.20063   0.123697    0.0163239   0.0958901 
H -1.58246   -3.94707   2.76667   0.193844    0.0445994   0.0667938 
H -1.10715   -4.52302   4.36882   0.00641615  0.0686347  -0.00268252
H  2.26721   -2.01339   2.92824  -0.163536    0.0897616  -0.068719  
H  2.72596   -0.635182  1.03052  -0.118704    0.0541346  -0.0785185 
H -0.0160305  0.671565 -1.2912    0.0509877   0.00341581  0.0208022 
H  2.94939    0.792042 -0.526133 -0.332936    0.0744858  -0.150453  
H  0.334937   1.71312  -3.1299   -0.218343   -0.0105383   0.0504777 
H  0.86161    3.1798   -5.03793  -0.016844   -0.0110426   0.0242709 
H  4.88153    3.57815  -3.63034  -0.0591664   0.0391549  -0.0823904 
H  4.35143    2.11761  -1.72808  -0.0101931  -0.00192776 -0.058527  
H -1.46683   -0.361311  0.171643  0.0141684  -0.10315    -0.0278126 
H -1.94528   -1.79157   2.07474  -0.0626229  -0.0531555   0.0310349 
36
Energy=-233.216235011 Properties=species:S:1:pos:R:3:forces:R:3
C  0.198484  -3.08455   4.89866   -0.683854   -0.232605   -0.242638  
N -0.388659  -2.88131   3.58529    0.415005    0.423316    0.0141762 
C -1.48956   -3.70678   3.17195   -0.388159   -0.153753    0.180464  
C  0.225356  -2.05559   2.67784   -0.242037   -0.05315    -0.0172258 
C  1.57519   -1.69534   2.80771   -0.254769   -0.225145    0.0145676 
C  2.16757   -0.860464  1.90395    0.37081     0.815295   -0.853867  
C  1.4465    -0.303765  0.834056  -1.47928    -0.187821   -0.941109  
C  1.86499    0.574174 -0.250134   1.77349     0.579347    0.311389  
C  1.35228    0.922319 -1.44486   -0.674368   -1.886       0.730299  
C  1.89155    1.73407  -2.51794    0.855581    1.00886     0.033901  
C  2.64455    1.30863  -3.62733   -0.434849   -0.105939    0.830428  
C  3.13081    2.21661  -4.5301     0.0657427   0.566074   -0.38203   
C  2.87285    3.58031  -4.37006   -0.302547   -0.100667    0.691672  
N  3.4047     4.53964  -5.28006   -0.10067    -0.00748693 -0.165932  
O  3.85384    4.12787  -6.3288     0.157246   -0.0636403  -0.170697  
O  3.36278    5.71069  -4.9647     0.00271126  0.0688833   0.0572463 
C  2.1189     4.02494  -3.27562    0.305311   -0.0447268  -0.336123  
C  1.66139    3.10376  -2.36432   -0.220663    0.15296    -0.0893992 
C  0.102406  -0.667536  0.709928  -0.429315   -0.338796    0.503068  
C -0.501181  -1.5254    1.59474    0.301725    0.132266    0.141784  
H  0.0380729 -4.11683   5.18141    0.182173   -0.342367    0.121462  
H -0.330622  -2.47093   5.62911   -0.0140672   0.187489    0.127976  
H  1.25689   -2.84119   4.93782   -0.247804   -0.160272    0.0169079 
H -2.25308   -3.82076   3.95466    0.29849     0.126261    0.0066877 
H -1.99681   -3.28914   2.29617    0.198994   -0.196813    0.324294  
H -1.12364   -4.70054   2.90449   -0.0315613  -0.227403   -0.0149559 
H  2.18225   -2.12774   3.59531   -0.0252334   0.234289   -0.261068  
H  3.22014   -0.645909  2.03383    0.0180114   0.137988   -0.149466  
H  2.82451    0.982476  0.0499999  0.376443    0.37822    -0.545796  
H  0.390778   0.494597 -1.74791    0.132136   -0.0575382   0.116401  
H  2.87996    0.269476 -3.74438   -0.0295507  -0.291505   -0.00788118
H  3.72759    1.9086   -5.37653   -0.00822125 -0.0419743   0.023757  
H  1.92147    5.07761  -3.14158    0.0616951   0.00753971 -0.0953281 
H  1.07605    3.43977  -1.51816    0.0831883  -0.0191167  -0.0233096 
H -0.487577  -0.218298 -0.0785557  0.0143254  -0.17497     0.129138  
H -1.54603   -1.75193   1.47837   -0.0461254   0.092905   -0.0787946 
36
Energy=-233.396651573 Properties=species:S:1:pos:R:3:forces:R:3
C  6.43292  -0.354708   2.43986   -0.473316  -0.00362386 -0.485709 
N  5.97573   0.0890199  1.1343     0.141429  -0.226763    0.268814 
C  6.87644   0.859388   0.322168   0.370072   0.0211765  -0.147105 
C  4.65923  -0.0309876  0.767247   0.0569715  0.0817948  -0.170154 
C  3.64541  -0.221433   1.71835    0.555985   0.141652    0.0776217
C  2.34139  -0.353938   1.33535   -0.775321   0.0889412  -0.458916 
C  1.96744  -0.340119  -0.0190877  0.620129   0.714038    0.655763 
C  0.6055   -0.400957  -0.501643  -1.70165   -0.429258    0.11784  
C -0.46174   0.332356  -0.134621   1.47758    1.11553     0.573653 
C -1.85233   0.345066  -0.545731  -0.565681  -1.07067    -0.905759 
C -2.47699   1.29035   -1.37938    0.606088  -0.252359    0.689825 
C -3.7722    1.11257   -1.78767   -0.687135  -0.289445   -0.0998095
C -4.4886   -0.0201878 -1.39339    0.614511  -0.157782    0.52183  
N -5.8488   -0.197003  -1.78055   -0.194267  -0.144573   -0.228786 
O -6.1552    0.112357  -2.91261   -0.0134411  0.222474   -0.12373  
O -6.61717  -0.663441  -0.96532    0.0978605 -0.0740053   0.101241 
C -3.88295  -0.977777  -0.568677  -0.462786   0.449614   -0.0459101
C -2.59194  -0.770994  -0.14573    0.0416329 -0.266711   -0.12055  
C  2.98225  -0.149052  -0.961417  -0.162917  -0.381522   -0.0430872
C  4.29404   0.0112774 -0.591766  -0.150981  -0.173296    0.44995  
H  7.40183  -0.824802   2.33258    0.358295   0.0573453  -0.0199631
H  5.75141  -1.11808    2.81781    0.0459386  0.0664696  -0.0395257
H  6.48358   0.457294   3.16032    0.106049   0.191801    0.159658 
H  6.88023   1.92811    0.579856  -0.134079  -0.0501561   0.0809828
H  7.9085    0.50797    0.422555  -0.153281  -0.131826    0.0816979
H  6.5904    0.762163  -0.727457   0.283944   0.143378    0.229341 
H  3.8795   -0.202646   2.77696   -0.0347311 -0.062307   -0.195162 
H  1.59816  -0.462475   2.11421   -0.145304  -0.03607    -0.167863 
H  0.46595  -1.22176   -1.19754   -0.220255   0.158831   -0.340522 
H -0.316204  1.14954    0.579729   0.439125  -0.0890747  -0.0436997
H -1.95183   2.18119   -1.66147    0.227682   0.154116   -0.14378  
H -4.27328   1.83862   -2.41156    0.0648415  0.0168617  -0.0203249
H -4.43246  -1.85199   -0.254278  -0.0784661  0.0422442  -0.0538816
H -2.11692  -1.50782    0.489065  -0.0165698  0.0439939  -0.0594712
H  2.72814  -0.179133  -2.01314   -0.0164832  0.133964    0.025589 
H  5.04526   0.123576  -1.35309   -0.121475  -0.00477845 -0.120098 
36
Energy=-233.380059832 Properties=species:S:1:pos:R:3:forces:R:3
C  4.99136   -2.86612    3.4156     0.654916  -0.137086  -0.705227 
N  4.67412   -2.76147    2.00128   -0.392185  -0.0787792  0.15313  
C  5.45914   -3.49263    1.04553    0.133346  -0.353732  -0.059244 
C  3.76039   -1.83386    1.56894    0.0419848 -0.16471   -0.137333 
C  3.41437   -0.722439   2.35233    0.360616  -0.319336   0.0333398
C  2.49191    0.183919   1.91382   -0.808701   0.788665  -0.582019 
C  1.83012    0.0239922  0.684604  -0.169987  -1.05551   -1.33432  
C  0.808617   0.829934   0.0309218 -0.389327   1.46829    1.17044  
C -0.0598217  0.621864  -0.976041   0.78173   -1.56369    0.714376 
C -1.14044    1.43966   -1.48073   -0.207638   1.24901    0.151446 
C -2.29544    1.77201   -0.749787   0.619851  -0.327236  -0.225317 
C -3.22193    2.639     -1.26536   -0.386428   0.419454  -0.406537 
C -3.02566    3.21876   -2.52123    0.55941   -0.444661  -0.144935 
N -3.99998    4.09228   -3.08597    0.047553   0.2098     0.101317 
O -4.77641    4.63196   -2.32633   -0.222875   0.0224832  0.141409 
O -3.98716    4.26093   -4.28762    0.0493842 -0.033711  -0.105726 
C -1.87845    2.90669   -3.26315   -0.48594   -0.0872721  0.0921144
C -0.972049   2.01417   -2.74335    0.190697  -0.0332546 -0.0913651
C  2.18021   -1.0849    -0.091361   0.326376  -0.646857   0.234619 
C  3.12363   -1.99112    0.323194  -0.0833274  0.174547   0.271939 
H  5.60951   -2.01944    3.68453    0.208577   0.333676   0.464145 
H  5.59675   -3.76063    3.56854   -0.128535  -0.06028   -0.0282114
H  4.1192    -2.91877    4.06179   -0.171703   0.0717019 -0.222862 
H  6.52689   -3.23289    1.07769   -0.124947   0.164547   0.131829 
H  5.39283   -4.57229    1.21486   -0.0782039 -0.0283073  0.0584716
H  5.08813   -3.28837    0.0387485  0.315835  -0.0492987  0.249146 
H  3.92397   -0.536412   3.29122   -0.175795  -0.108873  -0.13313  
H  2.29101    1.04034    2.54388   -0.168908   0.0691375 -0.0990489
H  0.801832   1.78684    0.542532  -0.585751   0.434082  -0.147215 
H -0.0371473 -0.340618  -1.49795    0.128586   0.136921   0.0731414
H -2.47667    1.30853    0.199576   0.0830526 -0.0604405  0.283174 
H -4.12394    2.88944   -0.725809   0.0163799 -0.0190169  0.0299065
H -1.72342    3.34528   -4.23715   -0.082063   0.0629863  0.0375856
H -0.0823509  1.77068   -3.30963   -0.035807   0.0176008  0.0361637
H  1.65376   -1.25627   -1.02146    0.265916  -0.0054334  0.0762795
H  3.33781   -2.84652   -0.292437  -0.0860916 -0.0454199 -0.0814874
36
Energy=-233.572457538 Properties=species:S:1:pos:R:3:forces:R:3
C  3.39934    3.66026   3.88374    0.16096    -0.468805   -0.459646   
N  3.94846    3.10863   2.65713   -0.212997   -0.192008   -0.0654462  
C  5.12262    3.71511   2.0934     0.366956    0.179079    0.0714971  
C  3.25475    2.17279   1.93239    0.10008     0.0179473  -0.0716941  
C  1.87583    1.98159   2.10771    0.292345    0.406874    0.210894   
C  1.20275    1.03551   1.38895   -0.246238   -0.479989   -0.587539   
C  1.86418    0.196685  0.476043  -0.0937619   0.919757   -0.0166913  
C  1.20032   -0.785277 -0.34966   -0.964525   -0.888523   -0.296842   
C -0.0203163 -0.714957 -0.912296   0.0655466   1.07038     1.62833    
C -0.816239  -1.70813  -1.60661    0.344765   -1.04738    -0.790677   
C -1.80325   -2.55549  -1.0713     0.714262    0.651782    0.0437179  
C -2.42902   -3.48345  -1.8607    -0.287496   -0.310026   -0.587007   
C -2.10606   -3.59212  -3.21559    0.599683    0.479856    0.095621   
N -2.72176   -4.57904  -4.0391    -0.189972    0.0169498  -0.0946648  
O -3.80262   -5.00512  -3.69073   -0.135852   -0.139301    0.131169   
O -2.14167   -4.92324  -5.04785    0.0825117   0.0309569  -0.043265   
C -1.13057   -2.75296  -3.77072   -0.266571   -0.410668    0.102269   
C -0.492859  -1.84585  -2.95904   -0.112988    0.120119   -0.220801   
C  3.23773    0.393094  0.305465  -0.033739   -0.328531    0.159849   
C  3.92425    1.3564    1.00108   -0.357271   -0.0106747   0.283337   
H  4.21456    3.91709   4.54763    0.229523    0.233234    0.0645369  
H  2.80884    2.89515   4.38966   -0.00181244  0.00413299 -0.0857454  
H  2.76929    4.52738   3.7045    -0.0616503   0.275488   -0.0094612  
H  5.42726    3.25123   1.1444    -0.258841    0.200266    0.468472   
H  4.97095    4.7799    1.8886    -0.121047    0.0838292   0.0814555  
H  5.95127    3.62478   2.79921    0.159197    0.0324438   0.0139765  
H  1.31531    2.62847   2.77341    0.139336   -0.150661   -0.044914   
H  0.134131   0.957013  1.53959    0.0224519  -0.183827   -0.113295   
H  1.77055   -1.7038   -0.442527  -0.0575339  -0.0899896  -0.250059   
H -0.596527   0.209713 -0.801652   0.260134    0.00561462  0.159897   
H -2.03671   -2.50752  -0.0262365 -0.0602762   0.103906    0.265952   
H -3.17487   -4.15531  -1.46098    0.0106187   0.0267272   0.0408291  
H -0.870785  -2.83586  -4.81509   -0.0786664  -0.0845599  -0.000844308
H  0.25959   -1.1926   -3.38166   -0.0189685  -0.0728625   0.0434152  
H  3.77959   -0.268691 -0.357884  -0.0272579   0.0995776  -0.0824638  
H  4.98639    1.45016   0.86095    0.0390959  -0.101108   -0.0441674  
36
Energy=-233.382197961 Properties=species:S:1:pos:R:3:forces:R:3
C  7.03267  -0.800048   0.542224  -0.551717   0.252732    -0.304827 
N  6.09498   0.206463   0.0752447 -0.21845   -0.163133    -0.0467494
C  6.59002   1.519     -0.235308   0.319092   0.219057    -0.161826 
C  4.7416   -0.0122923  0.127999   0.0280153  0.13855     -0.0604533
C  4.18929  -1.00722    0.948842   0.441286   0.219869    -0.0333768
C  2.8411   -1.2222     0.978692  -1.25647   -0.160126    -0.224012 
C  1.96053  -0.485194   0.168784   0.0723534  1.57562     -0.606131 
C  0.507588 -0.511605   0.0798018 -0.829493  -1.41388      0.918054 
C -0.444592  0.413212  -0.142731   1.97894    0.564801     0.691458 
C -1.88822   0.311452  -0.0857779 -0.881906  -0.918425    -0.239784 
C -2.69527   0.328485   1.06623    0.792809  -0.105913    -0.466381 
C -4.05131   0.161564   0.970601  -0.643503  -0.000290825 -0.239737 
C -4.65585  -0.013571  -0.276672   0.649365   0.07898     -0.236683 
N -6.06254  -0.214606  -0.387285  -0.054516  -0.139528     0.0744436
O -6.49095  -0.559793  -1.46824   -0.143935   0.0173865   -0.161814 
O -6.74625  -0.0568716  0.602778  -0.0157871  0.0653026    0.107243 
C -3.8711   -0.0267849 -1.43768   -0.309859  -0.055215     0.318572 
C -2.50915   0.114852  -1.32207   -0.0448212  0.260953    -0.167887 
C  2.51722   0.5051    -0.645918   0.557062   0.109021    -0.112244 
C  3.86708   0.751046  -0.668624   0.0285396 -0.360492     0.12396  
H  7.94893  -0.715825  -0.0275695  0.28384    0.168175    -0.0216165
H  6.62557  -1.79197    0.341221  -0.0535042  0.0593882    0.0244038
H  7.23888  -0.715025   1.60582    0.151591   0.0718955    0.228398 
H  5.81713   2.17532   -0.660135   0.366213  -0.397759     0.235251 
H  6.98003   2.02643    0.653023   0.0641339 -0.0619407    0.140586 
H  7.40427   1.43753   -0.95873    0.0655265  0.0646879   -0.069578 
H  4.82395  -1.57683    1.61858   -0.108389   0.0784608   -0.169021 
H  2.4684   -1.97826    1.65712   -0.196874   0.0205817   -0.056671 
H  0.209759 -1.53373    0.289613  -0.732471  -0.0958093    0.148169 
H -0.137343  1.4459    -0.33878    0.116696  -0.168313     0.0201209
H -2.24208   0.426972   2.03261    0.178351   0.0970655    0.209735 
H -4.68321   0.152124   1.847      0.0397899  0.0145665    0.0173599
H -4.3303   -0.168597  -2.40416   -0.0880761 -0.00872501   0.0649823
H -1.89716   0.108448  -2.2148    -0.0302136 -0.0565685    0.057234 
H  1.86697   1.05672   -1.31262    0.098934   0.0233175    0.103058 
H  4.25406   1.50135   -1.33486   -0.072552   0.00570312  -0.104234 
36
Energy=-233.200927859 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82128   1.39642    0.490472   0.0435135   -0.292174   -0.490704 
N  5.99752   0.898737  -0.59786    0.234994     0.143947    0.457098 
C  6.49622   0.979952  -1.94284    0.272253    -0.0968107  -0.309389 
C  4.68964   0.5512    -0.372143   0.00463513  -0.117427   -0.173465 
C  3.99587   0.997545   0.762826   0.501854     0.0746776  -0.223184 
C  2.69872   0.630399   0.980418  -0.942039    -0.265213   -0.160096 
C  2.02077  -0.231308   0.101579   0.713708     1.08211    -0.432684 
C  0.626436 -0.60957    0.196533  -1.67839     -0.293674    1.00493  
C -0.486109  0.141391   0.0977516  1.01742      1.49672    -0.901091 
C -1.90833  -0.128148   0.211205  -0.157505    -1.50619     0.4306   
C -2.9223    0.154897  -0.721802   0.883602     0.251901    0.432123 
C -4.20604  -0.27193   -0.508002  -0.621574    -0.112348    0.463316 
C -4.52483  -1.00911    0.635138   0.836166     0.199544    0.107377 
N -5.86411  -1.43074    0.880028  -0.410588    -0.17666     0.136206 
O -6.04397  -2.60151    1.14097    0.0928524   -0.0783806   0.0921555
O -6.74239  -0.594347   0.839757   0.0965417    0.0895796  -0.212978 
C -3.52832  -1.30807    1.57403   -0.576785     0.0570793  -0.239426 
C -2.25115  -0.849226   1.358     -0.0657832   -0.333738    0.0675988
C  2.71742  -0.671548  -1.02766   -0.0972083   -0.282019    0.261704 
C  4.01273  -0.291441  -1.27426    0.133969     0.183085    0.405701 
H  7.67388   1.90785    0.0629031  0.0882286    0.285646    0.0234583
H  7.21244   0.554394   1.0632    -0.0355776   -0.121473    0.214415 
H  6.28161   2.05728    1.16354    0.144227     0.120021   -0.116097 
H  7.5841    1.13236   -1.98628   -0.361517    -0.0387635   0.270299 
H  6.28432   0.0638455 -2.5037     0.118258     0.0994743   0.092425 
H  6.01398   1.81022   -2.46349   -0.000594691  0.120273   -0.200244 
H  4.46424   1.69287    1.45054   -0.168481    -0.262332   -0.0490802
H  2.20273   1.03371    1.85341   -0.176675    -0.126937   -0.0568007
H  0.533177 -1.65462    0.473369  -0.354618    -0.237824   -0.234877 
H -0.38339   1.199     -0.167157   0.533929    -0.0877558  -0.113577 
H -2.70024   0.749017  -1.5859     0.145553     0.0321714  -0.297328 
H -5.00058  -0.046055  -1.20453    0.070438     0.0296216  -0.0480984
H -3.76854  -1.87115    2.46302   -0.0884204   -0.0139735  -0.034721 
H -1.47587  -1.0788     2.07755   -0.0816689    0.0444585  -0.0411983
H  2.23415  -1.37146   -1.69712   -0.0441789    0.126368   -0.0585739
H  4.51964  -0.680516  -2.13927   -0.070532     0.00701094 -0.0657891
36
Energy=-233.02924417 Properties=species:S:1:pos:R:3:forces:R:3
C  6.18769   -1.11761    2.89947   0.363386     0.536993   -0.294129  
N  5.66763   -0.0960922  2.00667  -0.206646    -0.583799    0.424419  
C  6.38361    1.14116    1.86228   0.331392     0.169159   -0.106886  
C  4.41211   -0.227896   1.4695    0.103828     0.133003   -0.173804  
C  3.46151   -1.09633    2.02709   0.339578     0.216911    0.0173438 
C  2.22098   -1.22711    1.47148  -0.929191    -0.0794024  -0.701607  
C  1.85925   -0.529089   0.306815  0.493464     1.5129      0.183143  
C  0.575921  -0.477721  -0.374787 -1.62651     -1.23675     0.0928069 
C -0.296462   0.512098  -0.64061   1.39258      1.78299     0.352538  
C -1.59453    0.588285  -1.28877  -0.217052    -1.6083     -0.364018  
C -2.07341    1.5567    -2.18966   0.676456    -0.265827    0.865378  
C -3.2969     1.40911   -2.78728  -0.813216    -0.298845   -0.0379295 
C -4.08243    0.284726  -2.52168   0.908449    -0.0455869   0.6544    
N -5.37076    0.140113  -3.11385  -0.731443    -0.181343   -0.350767  
O -5.47793   -0.630629  -4.04424   0.106007    -0.0125023   0.050887  
O -6.28985    0.775317  -2.6402    0.235836     0.0817352   0.00210447
C -3.62122   -0.695499  -1.63264  -0.473915     0.368367   -0.360257  
C -2.40357   -0.519045  -1.02066  -0.154546    -0.288048   -0.209318  
C  2.81062    0.335136  -0.243026  0.186637     0.0274797   0.0729834 
C  4.05262    0.497312   0.317581  0.1343      -0.302203    0.263452  
H  6.68993   -0.62101    3.71949   0.026465    -0.00873841  0.443002  
H  6.94332   -1.70365    2.37448   0.0694105   -0.207462   -0.111325  
H  5.42189   -1.79045    3.27608   0.23481      0.182259   -0.0434584 
H  7.31126    1.16985    2.45154  -0.389623    -0.26285    -0.0792625 
H  6.66747    1.31908    0.819926  0.0590565   -0.0361306   0.00614585
H  5.74962    1.97082    2.18276  -0.000266883  0.13715     0.0230907 
H  3.68095   -1.62849    2.94603  -0.224374     0.0612213  -0.252548  
H  1.51686   -1.88405    1.96487  -0.148227     0.0465558  -0.135478  
H  0.31016   -1.49729   -0.634223 -0.552708    -0.147238   -0.290445  
H -0.0281597  1.5367    -0.362258  0.564185    -0.150427    0.137286  
H -1.4976     2.44128   -2.3765    0.254055     0.162585   -0.132948  
H -3.68821    2.15309   -3.46613   0.113085     0.0482351   0.0124897 
H -4.22562   -1.56346   -1.41716  -0.0518632    0.0208574  -0.0456526 
H -2.03983   -1.27347   -0.335039 -0.081438     0.0901391  -0.0480599 
H  2.57413    0.850669  -1.16493  -0.0325536    0.0697806   0.123317  
H  4.76362    1.14898   -0.158198  0.0405941    0.0671332   0.0131063 
36
Energy=-233.67351007 Properties=species:S:1:pos:R:3:forces:R:3
C  1.42522  -3.2797     4.75602  -0.286485   -0.61135    -0.740212   
N  0.394561 -2.98661    3.77428   0.433009    0.00961334 -0.103351   
C -0.775801 -3.81838    3.72224  -0.343977   -0.0742241   0.228058   
C  0.603631 -2.04801    2.7957   -0.0844843   0.0569284   0.0605678  
C  1.8961   -1.64036    2.43232  -0.240762   -0.285074    0.197585   
C  2.08664  -0.694014   1.46648  -0.0704604   0.476761   -0.788007   
C  1.00376  -0.0684775  0.825687  0.0351256  -1.20593     0.0892974  
C  1.10527   0.88023   -0.262732  0.677398    1.02444    -0.333553   
C  1.6364    0.733381  -1.49065   0.161513   -0.721239    0.564487   
C  1.80754   1.73909   -2.51093  -0.280336    0.352905    0.106918   
C  1.62672   3.11448   -2.27775  -0.0959903  -0.41287    -0.122515   
C  1.79595   4.02182   -3.28966   0.0220347   0.291408   -0.423899   
C  2.16598   3.59495   -4.56743  -0.0296505  -0.670195    0.0580494  
N  2.30938   4.52201   -5.64041   0.161969    0.0685281   0.184801   
O  1.92823   5.65786   -5.45144  -0.105158    0.284518   -0.000534341
O  2.81706   4.13156   -6.67112  -0.00203941 -0.100067   -0.142609   
C  2.35801   2.22986   -4.81961  -0.0976388   0.311432    0.095199   
C  2.15777   1.33016   -3.80039   0.282632   -0.208774   -0.030601   
C -0.281167 -0.479926   1.19173   0.0587298   0.380536    0.108692   
C -0.489303 -1.44777    2.14204   0.365962   -0.0648222   0.240612   
H  2.35909  -2.84675    4.42177   0.0144346   0.082059    0.372131   
H  1.56815  -4.36096    4.77806   0.0501522  -0.161827    0.20458    
H  1.18675  -2.93742    5.7595   -0.221469    0.16522     0.0394949  
H -1.22734  -3.85799    2.72068   0.324096    0.149976    0.231438   
H -0.551781 -4.85145    4.00735   0.177994    0.121587    0.0522613  
H -1.52369  -3.43356    4.41907  -0.264351   -0.100904    0.0857026  
H  2.76359  -2.11978    2.87213  -0.0983825   0.244569   -0.185165   
H  3.10588  -0.444926   1.20211  -0.0920391   0.161218   -0.13776    
H  0.759303  1.86089    0.04724  -0.247041    0.135392   -0.258609   
H  1.99746  -0.255844  -1.79122  -0.16527     0.224025    0.201328   
H  1.309     3.45368   -1.31185   0.0527982   0.083144    0.229342   
H  1.64161   5.07962   -3.13252   0.00998407 -0.00959572  0.0335752  
H  2.63712   1.89196   -5.80601  -0.0129111   0.107514   -0.0114046  
H  2.30705   0.274545  -3.98728  -0.0488379   0.0479498  -0.022172   
H -1.13334   0.017108   0.746345  0.0224862  -0.108705   -0.0932286  
H -1.49613  -1.70974    2.4145   -0.0630364  -0.0441438   0.00950224 
36
Energy=-233.309511104 Properties=species:S:1:pos:R:3:forces:R:3
C  5.09163   -4.01462  -1.27313   -0.452065   -0.438539    -0.286134  
N  3.68976   -3.87515  -1.6283    -0.00109741  0.344748     0.294474  
C  3.15192   -4.68169  -2.68871   -0.0170582  -0.412669    -0.14786   
C  2.94373   -2.85036  -1.10339   -0.0951052  -0.171775    -0.0785649 
C  3.54699   -1.71592  -0.539631   0.123003   -0.313277    -0.209868  
C  2.79028   -0.711255 -0.0078897 -0.521936    0.569763     0.0467318 
C  1.3876    -0.786895  0.0280646  0.519408    0.117356    -0.709569  
C  0.525048   0.264024  0.518252  -0.395373    0.784095     0.871831  
C  0.622397   1.59228   0.324076   1.87624     0.981501    -0.950033  
C -0.0809211  2.76011   0.830592  -1.1227     -1.0966       0.583629  
C  0.251992   4.12474   0.75515    0.29031    -1.01881     -0.158614  
C -0.583032   5.07648   1.27745   -0.531852    0.264656     0.513883  
C -1.78739    4.70606   1.88089    0.254346   -0.828649    -0.210829  
N -2.65322    5.67882   2.46002   -0.202942    0.507285    -0.0135867 
O -2.18395    6.40046   3.31451    0.152212    0.0779717    0.022545  
O -3.79654    5.74485   2.05875   -0.00925291 -0.257053     0.0328055 
C -2.14159    3.35249   1.96045   -0.0237235   0.457827     0.0113879 
C -1.28005    2.40831   1.45584   -0.603224    0.265279     0.206343  
C  0.792944  -1.91933  -0.536124  -0.0868786  -0.0811562    0.39852   
C  1.53791   -2.92588  -1.09738    0.306468    0.238345     0.262843  
H  5.59238   -4.53852  -2.07692    0.235874    0.0429449   -0.234716  
H  5.17919   -4.64137  -0.384565   0.0290729  -0.000876982  0.222101  
H  5.57914   -3.06281  -1.0798     0.0155744  -0.167671    -0.184106  
H  3.34924   -5.75412  -2.54889    0.107601    0.216868     0.130871  
H  2.06563   -4.56928  -2.76661    0.44293     0.0110442   -0.0352534 
H  3.58926   -4.37533  -3.64152    0.0706183  -0.0456154   -0.195784  
H  4.62395   -1.59509  -0.576559  -0.282754    0.0436773    0.16114   
H  3.30849    0.15557   0.380523  -0.208653    0.054041     0.0778296 
H -0.242916  -0.115649  1.18424   -0.195829    0.00543751  -0.087236  
H  1.40942    1.96951  -0.337412   0.232895   -0.577057    -0.0410019 
H  1.18849    4.4216    0.326432   0.221246    0.052152    -0.23905   
H -0.333062   6.12718   1.24566    0.0798718  -0.0376799   -0.047262  
H -3.06714    3.05822   2.43144   -0.0351737   0.0954847    0.00342273
H -1.54848    1.36122   1.51132   -0.046415    0.228505     0.0551569 
H -0.283021  -2.02386  -0.481602   0.0114535   0.0557798   -0.123914  
H  1.03862   -3.79325  -1.49101   -0.137087    0.0326677    0.0578674 
36
Energy=-233.820704455 Properties=species:S:1:pos:R:3:forces:R:3
C  2.94308     5.07767   1.95713   -0.17686    -0.518476  -0.451603 
N  3.5374      4.24762   0.930676   0.671501    0.925148  -0.266619 
C  4.68466     4.75649   0.200649   0.0224555  -0.25327    0.507156 
C  2.99961     3.05248   0.572111  -0.70832    -1.19831   -0.251602 
C  1.61114     2.91214   0.343813   0.723242    0.0169462  0.0421825
C  1.0569      1.69138   0.0719419 -0.533189    0.325039  -0.184548 
C  1.82051     0.531549 -0.0175319 -0.375616   -0.0851841 -0.172073 
C  1.24664    -0.7446   -0.326378   0.0532439  -0.508735  -0.0518716
C -0.0484184  -1.10731  -0.313518  -0.783862    0.19207    0.382458 
C -0.574917   -2.43229  -0.589525  -0.112602    0.7499     0.253676 
C  0.229995   -3.48449  -1.0015     0.414128   -0.198617  -0.172545 
C -0.284483   -4.73051  -1.1995    -0.514766   -0.36428   -0.0150989
C -1.64017    -4.9803   -0.948005   0.639242   -0.390049  -0.134118 
N -2.11752    -6.31832  -1.06877   -0.91729    -0.136507  -0.162171 
O -1.37869    -7.16311  -1.55133   -0.287821    0.24464    0.304515 
O -3.28018    -6.52591  -0.712499   0.934663   -0.039465  -0.231746 
C -2.47603    -3.95395  -0.55601   -0.232926    0.409049   0.327108 
C -1.93724    -2.69042  -0.398878  -0.580663    0.139588   0.200512 
C  3.19452     0.671064  0.134811   0.242289   -0.396876  -0.14313  
C  3.77226     1.8804    0.401366  -0.113362    0.560036   0.477901 
H  3.5485      5.0523    2.8528     0.345211   -0.0559819  0.376925 
H  1.97939     4.63339   2.18849   -0.137416    0.228832   0.14503  
H  2.83342     6.12265   1.67971   -0.0911792   0.0532652 -0.340969 
H  5.53392     4.91814   0.881227  -0.0918609   0.0808584 -0.178563 
H  4.9664      4.02372  -0.554196   0.0422635   0.0742388  0.0516544
H  4.43898     5.69571  -0.308983  -0.00539232 -0.0278381  0.151003 
H  1.01589     3.79961   0.286588  -0.288929    0.238826   0.22543  
H  0.00219265  1.65821  -0.161557  -0.0282028  -0.0846781  0.0820168
H  1.96394    -1.51653  -0.574029   0.150728    0.0702193 -0.0342664
H -0.816434   -0.39765   0.0265605  0.40008    -0.208437  -0.28495  
H  1.27967    -3.33282  -1.15681    0.230107    0.0514906 -0.094382 
H  0.3206     -5.5453   -1.54193    0.218657   -0.221099  -0.0241672
H -3.51946    -4.1636   -0.331912   0.252309    0.0932368 -0.148193 
H -2.60161    -1.88655  -0.0806235  0.249747   -0.156734  -0.103357 
H  3.82001    -0.210293  0.043628  -0.00933827  0.0944265  0.0464327
H  4.82081     1.87961   0.617241   0.399729    0.29673   -0.128027 
36
Energy=-233.325214776 Properties=species:S:1:pos:R:3:forces:R:3
C -1.08708    2.38463   -4.83699   0.76272     0.554492  -0.146905 
N -0.339014   2.88285   -3.70126  -0.499333    0.547317  -0.344716 
C -0.0166514  4.29527   -3.60483  -0.454548   -0.195554  -0.0104147
C  0.129668   2.03179   -2.75143   0.529649   -0.995067   1.06619  
C  0.812864   0.844722  -3.10324  -0.353553    0.724225   0.225155 
C  1.20468   -0.0566585 -2.15175   0.446164   -0.461968  -0.142228 
C  0.977108   0.148922  -0.794456 -0.128524    0.306511   0.66588  
C  1.4142    -0.74219    0.240359  0.348599   -0.961686  -0.0962923
C  1.44898   -0.5817     1.57525   1.32291     1.54653    1.29252  
C  2.18423   -1.39206    2.57216  -1.55572    -0.962144  -1.74183  
C  2.50187   -1.04006    3.87597  -0.185868    0.672521  -0.122844 
C  2.90956   -1.97484    4.77952   0.236771   -0.794815   0.0989222
C  2.97558   -3.32581    4.41336   0.328297    0.263708   0.308219 
N  3.33712   -4.29293    5.39719  -0.47447    -0.0994382  0.855752 
O  3.79547   -5.37016    5.04807  -0.179338    0.577246   0.0555552
O  3.09338   -3.98107    6.56557   0.443191   -0.366082  -0.733733 
C  2.68618   -3.71131    3.11978  -0.0110854  -0.108117  -0.588646 
C  2.31159   -2.73844    2.21166   0.223382   -0.901994  -0.0767156
C  0.370117   1.3456    -0.433731 -0.172354    0.367647   0.28815  
C -0.0252467  2.26408   -1.36507  -0.348521   -0.0284004 -0.573017 
H -0.399955   1.96306   -5.55777   0.206383   -0.239268  -0.578636 
H -1.55038    3.25938   -5.28396  -0.309821   -0.16171   -0.162335 
H -1.82771    1.61908   -4.62166  -0.0257338   0.131924   0.476315 
H -0.476841   4.85078   -4.43561   0.217023   -0.224724   0.334994 
H -0.409856   4.6725    -2.66185  -0.00120037  0.313704   0.0391574
H  1.06792    4.45605   -3.6122   -0.106811   -0.0590766 -0.0997319
H  1.10873    0.715045  -4.12347  -0.140031   -0.235531  -0.345121 
H  1.78323   -0.910339  -2.47508  -0.0598612  -0.182151   0.0633793
H  1.78395   -1.6839    -0.144599  0.14458    -0.0684559 -0.133431 
H  1.18181    0.387217   2.02127  -0.178556   -0.324326  -0.340938 
H  2.41591   -0.0208162  4.19643  -0.0431409   0.362107   0.0113544
H  3.18221   -1.71285    5.78167  -0.00256012  0.12555    0.274885 
H  2.70874   -4.76549    2.8531    0.0742602   0.267517   0.0404087
H  2.07606   -3.05144    1.19411   0.0165205   0.0780102  0.442476 
H  0.203478   1.54763    0.61877  -0.0767086   0.0361731 -0.220246 
H -0.586621   3.10363   -1.01002   0.00729011  0.495328  -0.0815344
36
Energy=-232.900353652 Properties=species:S:1:pos:R:3:forces:R:3
C  6.47487   2.02088   -0.930443   -0.575466   0.801734   0.442872 
N  5.20805   2.41708   -1.50948     0.887784   0.223179  -0.580699 
C  5.19256   3.43276   -2.54693     0.267798  -0.442151  -0.065882 
C  4.02885   1.91058   -1.06327    -1.52929   -0.787045   0.555985 
C  3.7327    1.84997    0.318134    0.252114   0.259889  -1.02093  
C  2.58618   1.25797    0.772394   -0.451923   0.0882215  0.423713 
C  1.64272   0.706358  -0.08895     1.23333    0.354721  -0.299079 
C  0.424668  0.0923627  0.351306   -1.39553   -1.28853    0.695337 
C  0.156579 -1.20937    0.557506    0.549257   1.07194   -1.77292  
C -1.19424  -1.69574    0.843981    0.182998  -0.642703   1.41924  
C -2.28634  -1.81716   -0.00295081  0.746058   0.461198  -0.407543 
C -3.44463  -2.39783    0.418521   -0.644517  -0.447647   0.963466 
C -3.53758  -2.92343    1.71415     0.115054   0.567632  -0.77349  
N -4.73926  -3.59569    2.0845     -0.830427  -1.24323    0.79133  
O -5.74173  -2.94276    2.33178     0.75717   -0.362579  -0.389708 
O -4.66374  -4.82376    2.17344    -0.123897   1.27752   -0.108252 
C -2.47855  -2.8036     2.59154     0.0232245 -0.286335   0.210878 
C -1.32768  -2.17629    2.15172     0.054095  -0.212238   0.34242  
C  1.89098   0.82448   -1.45094    -0.494834  -0.285152   0.0319819
C  3.026     1.41631   -1.92925     0.975156   0.0760711  0.232445 
H  6.31061   1.37567   -0.0783164  -0.170117  -0.146786   0.156765 
H  6.92169   2.94421   -0.573462    0.681569   0.0340039  0.160803 
H  7.15061   1.49458   -1.5993     -0.0852142  0.0870889 -0.436682 
H  6.21762   3.75662   -2.78126    -0.403115  -0.151534   0.136235 
H  4.74097   3.00283   -3.43988     0.0429743  0.183048  -0.300417 
H  4.5939    4.30008   -2.24433     0.117013  -0.067914   0.0597008
H  4.37688   2.36951    0.996612    0.338023  -0.0971121  0.293808 
H  2.38205   1.30385    1.83271    -0.048081  -0.217381   0.080578 
H -0.383374  0.788846   0.534896   -0.182477   0.126365   0.103735 
H  0.901498 -1.97418    0.294299   -0.279949   0.346058   0.412926 
H -2.22761  -1.46554   -1.01382     0.119922   0.165323  -0.285195 
H -4.30349  -2.47488   -0.216859   -0.158011  -0.0166327 -0.286626 
H -2.54785  -3.24289    3.58409     0.0360989  0.211392  -0.195305 
H -0.49221  -2.09306    2.84738    -0.203764   0.02701   -0.280621 
H  1.16123   0.428545  -2.14883     0.0702407  0.014769   0.0389465
H  3.19235   1.36289   -2.98544     0.12673    0.317813  -0.349816 
36
Energy=-233.436650335 Properties=species:S:1:pos:R:3:forces:R:3
C  5.45668  -3.52217  -1.40481   -0.76685     0.178347  -0.109111   
N  4.50359  -3.57391  -0.316266   0.542394   -1.21169    0.685368   
C  4.45978  -4.75594   0.525877   0.404501    0.279782  -0.000722611
C  3.5897   -2.59046  -0.107037  -0.985874    1.20956   -0.00828222 
C  2.82505  -2.06132  -1.17238    0.379474   -0.340438   0.678605   
C  1.97125  -1.01016  -0.978881  -0.448491   -0.188524  -0.427175   
C  1.78924  -0.420055  0.268094  -0.254577   -0.364825  -0.376027   
C  0.86494   0.654621  0.478515  -0.808684    1.07681    0.196291   
C -0.200322  1.01126  -0.261026   0.0635591  -0.558979  -1.42841    
C -1.12442   2.13048  -0.131724   0.668265    0.386255   0.384861   
C -1.75163   2.3566    1.08491    0.0142639  -0.0732819  0.371727   
C -2.5149    3.46658   1.2894    -0.491357    0.73233   -0.286465   
C -2.64598   4.42682   0.277316  -0.147338   -0.137212   0.265599   
N -3.38509   5.61948   0.532917  -0.291882    0.331368   0.977892   
O -3.22954   6.58827  -0.194854  -0.170391   -0.585902   0.209546   
O -4.09655   5.60758   1.54062    0.377598    0.240864  -0.901086   
C -2.05278   4.22675  -0.95305    0.349674   -0.107072  -0.330112   
C -1.31482   3.07395  -1.14785    0.217957   -0.120466  -0.609732   
C  2.48259  -0.979094  1.33455   -0.0855861   0.404502   0.33611    
C  3.33675  -2.03259   1.16761    0.585134   -0.183475  -0.553788   
H  6.22996  -2.79572  -1.1958     0.318658    0.365777   0.16532    
H  4.8983   -3.18079  -2.27158    0.307173   -0.101139  -0.464667   
H  5.95649  -4.46499  -1.61036   -0.375669   -0.147189   0.119414   
H  3.83044  -5.53494   0.0701744  0.0554203   0.082673   0.109854   
H  5.47668  -5.13243   0.627297   0.00333504 -0.186467   0.105916   
H  4.08152  -4.51785   1.52709    0.00183238 -0.0702635 -0.342581   
H  2.85164  -2.56831  -2.11443    0.158423    0.0677717 -0.416856   
H  1.36325  -0.695069 -1.815      0.079908    0.179302  -0.0208146  
H  1.09184   1.27779   1.33402   -0.101875   -0.0265479  0.279212   
H -0.424307  0.480011 -1.19736    0.33077    -0.125502   0.325442   
H -1.63094   1.66181   1.89214    0.0893844  -0.271948   0.145386   
H -3.02517   3.64046   2.21496   -0.0790289   0.0519072  0.298095   
H -2.13296   4.99219  -1.72155   -0.0320968  -0.261102   0.150887   
H -0.841957  2.92685  -2.11926   -0.0705492  -0.0574948  0.292887   
H  2.34119  -0.558803  2.32435    0.0442601  -0.0455076 -0.0523107  
H  3.91578  -2.32673   2.01865    0.118264   -0.422209   0.229734   
36
Energy=-233.044136034 Properties=species:S:1:pos:R:3:forces:R:3
C -1.33978   4.5774    2.46086   -0.740745  -0.390032   -0.749957 
N -0.949855  4.31065   1.09193    0.233342   1.01607     0.0800422
C -1.11664   5.35393   0.0960198  0.386032  -0.00281051  0.474677 
C -0.489026  3.09229   0.705436   0.666188  -1.58136    -0.402245 
C -1.16054   1.90364   1.074      0.347968   0.895548   -0.360684 
C -0.648263  0.673978  0.762792  -0.264338  -0.611385   -0.277682 
C  0.539049  0.521103  0.0534141  0.0152443  1.00196     0.333957 
C  1.09962  -0.746754 -0.311693   1.04157   -2.14274    -0.306652 
C  2.28875  -1.28322   0.0155054  0.633217   1.68786     0.146715 
C  2.98783  -2.50842  -0.386099  -1.08484   -0.495496   -1.11738  
C  2.86279  -3.64902   0.393724  -0.0348659  0.187093    0.35131  
C  3.29923  -4.86005  -0.0527974  0.477315  -0.653995   -0.736111 
C  3.84933  -4.98053  -1.33593   -0.355711  -0.0365181   0.48499  
N  4.2005   -6.275    -1.81965    0.98387   -0.79876    -0.227878 
O  3.4322   -7.20113  -1.60894    0.389378   0.554088   -0.0881993
O  5.29547  -6.38633  -2.37682   -1.16674    0.14607     0.321819 
C  4.00793  -3.86452  -2.13286    0.189975   0.17635    -0.114587 
C  3.59188  -2.64096  -1.64168   -0.0252699  0.539832   -0.282306 
C  1.16885   1.6833   -0.374645   0.391098  -0.284594   -0.0863789
C  0.673911  2.92275  -0.081177  -0.417487   0.434968    0.737802 
H -1.33798   3.66075   3.03457    0.0569736 -0.259679    0.0194656
H -2.36385   4.93349   2.3969    -0.293953   0.345481    0.500914 
H -0.713909  5.28623   2.9964     0.218328   0.295121   -0.297186 
H -0.803602  6.32706   0.502948  -0.118485  -0.210586   -0.128498 
H -0.496162  5.11079  -0.765382  -0.0753216  0.109549    0.0235637
H -2.15887   5.4145   -0.239076  -0.023535   0.0641738   0.102656 
H -2.13284   1.98756   1.51309   -0.187155  -0.032995    0.416148 
H -1.24084  -0.195381  1.00999    0.123     -0.157233    0.122488 
H  0.456413 -1.34351  -0.945647  -0.200916  -0.296195    0.0274851
H  3.02727  -0.688807  0.572629  -0.585403   0.224919    0.222124 
H  2.40372  -3.59445   1.36079   -0.141093   0.127636    0.263272 
H  3.232    -5.74348   0.549123  -0.137275  -0.238959    0.187667 
H  4.40583  -3.97237  -3.13932   -0.0243871  0.0939847   0.289467 
H  3.71226  -1.76529  -2.2801    -0.147854  -0.18301     0.234943 
H  2.0821    1.597    -0.953325  -0.0644022  0.0245549   0.0583934
H  1.28051   3.76298  -0.349721  -0.0637254  0.451084   -0.224156 
36
Energy=-233.771108324 Properties=species:S:1:pos:R:3:forces:R:3
C 2.39528   2.19749  -5.11663  -0.221722  -0.480008   -0.0457785 
N 1.69431   0.971108 -4.79886  -0.0666006 -0.351577   -0.792773  
C 1.0878    0.186029 -5.85907   0.368079   0.0915741   0.0795555 
C 1.51374   0.581583 -3.50975  -0.173699  -0.284183    1.41183   
C 1.07981   1.4953   -2.52158   0.196799  -0.507529   -0.503661  
C 0.985125  1.12688  -1.20756  -0.417802   0.520713    0.0496754 
C 1.28502  -0.160552 -0.772965 -0.299766   0.208125    0.331197  
C 1.15742  -0.555667  0.598495  0.186971  -0.333445    0.347873  
C 0.781307  0.185935  1.65559   0.0390028  0.840316    0.34106   
C 0.72105  -0.253956  3.03828  -0.0397621  0.597302   -0.555773  
C 0.974085 -1.56439   3.41704   0.0645857 -0.481186   -0.0760383 
C 0.96349  -1.93413   4.72839  -0.0603157  0.177809    0.597443  
C 0.734997 -0.978334  5.72729   0.269842  -0.676047   -0.0324799 
N 0.834578 -1.38097   7.09136  -0.582048   0.384001    0.60628   
O 1.17194  -2.52885   7.3383   -0.0335897  0.467412   -0.00423323
O 0.523579 -0.543928  7.94249   0.391225  -0.715086   -0.515578  
C 0.460037  0.331195  5.3878    0.0300364  0.528003   -0.210523  
C 0.439085  0.67299   4.04832  -0.0970575  0.582542    0.234203  
C 1.64365  -1.08444  -1.74683   0.0937508 -0.441468    0.164402  
C 1.73985  -0.74209  -3.06625   0.314095   0.541858   -0.335742  
H 2.54886   2.25248  -6.18564   0.0124572 -0.0849465  -0.263013  
H 3.36848   2.13339  -4.63872   0.17846    0.323694    0.149999  
H 1.87752   3.10732  -4.82488  -0.1294     0.0859115   0.228294  
H 0.824689 -0.821007 -5.50241   0.138219   0.471443   -0.108181  
H 0.18291   0.697455 -6.18424  -0.26838   -0.0579757  -0.192242  
H 1.76339   0.105826 -6.71893  -0.0517547 -0.0843962   0.142974  
H 0.727712  2.45452  -2.83959   0.155836   0.41342    -0.014351  
H 0.581916  1.84772  -0.510523  0.121141   0.00815975  0.0514194 
H 1.4347   -1.58233   0.800479 -0.0790289 -0.116296   -0.156838  
H 0.583954  1.2607    1.53292  -0.0632056 -0.545667   -0.0369835 
H 1.19763  -2.30691   2.67702  -0.0181565 -0.184263   -0.175469  
H 1.13191  -2.94722   5.03262   0.124299  -0.280177    0.047507  
H 0.31597   1.0726    6.17041  -0.0538379 -0.201706   -0.222285  
H 0.229843  1.71095   3.78806   0.0600636 -0.305293   -0.0196557 
H 1.85725  -2.10356  -1.44333   0.0193899  0.0682058  -0.0668935 
H 2.13239  -1.48296  -3.73189  -0.108126  -0.17924    -0.455223  
36
Energy=-233.152023888 Properties=species:S:1:pos:R:3:forces:R:3
C -1.42444   5.09703  -0.492811  -0.427026    0.040087    0.740867  
N -1.70128   3.98718   0.395402   0.102664    0.0771524   0.306806  
C -2.67898   4.1147    1.46132    0.0153904   0.141694   -0.522707  
C -0.994131  2.83127   0.295663   0.891256   -1.40925    -0.210015  
C  0.415506  2.84136   0.183943  -0.871137    0.0198234   0.134163  
C  1.12009   1.68456  -0.00764    0.562503    0.0697707   0.371623  
C  0.50105   0.44047  -0.0806266  0.0842277   0.305443    0.686846  
C  1.24243  -0.776093 -0.235686   0.638415   -0.932101   -0.354603  
C  2.4636   -1.09195   0.231091   1.76148     1.26798    -0.844024  
C  3.33273  -2.19898  -0.224962  -2.08129    -0.567844    0.855353  
C  4.71825  -2.26751  -0.205523  -0.163667    0.799161    0.165205  
C  5.36852  -3.45088  -0.387852  -0.0771274  -1.10168    -0.181394  
C  4.63966  -4.63542  -0.558654   0.248154    0.534564    0.196956  
N  5.33619  -5.87668  -0.644077   0.769023   -0.964367   -0.812537  
O  5.99222  -6.24171   0.319658  -0.421463    0.276971   -0.538804  
O  5.27846  -6.47731  -1.72004   -0.137675    0.486703    1.17385   
C  3.26027  -4.60363  -0.60331   -0.327059   -0.0595344  -0.156974  
C  2.62519  -3.38471  -0.453727  -0.264142   -0.637771   -0.24011   
C -0.876443  0.413014  0.0992417 -0.0775505  -0.48455    -0.209578  
C -1.60153   1.55417   0.297587  -0.0490345   0.771081   -0.322927  
H -1.22613   5.97846   0.101458   0.0905807   0.534582    0.190687  
H -2.33747   5.2679   -1.05567   -0.0672457   0.218292   -0.443292  
H -0.57527   4.96748  -1.15846   -0.170227   -0.481792    0.0917577 
H -2.34524   3.58617   2.36677   -0.0615966   0.118791   -0.37894   
H -2.79149   5.17414   1.68728   -0.0421141   0.0138251   0.112166  
H -3.65526   3.72592   1.14839   -0.0278099  -0.00398429  0.12274   
H  0.929727  3.76403   0.355621   0.194433    0.342121   -0.256178  
H  2.19896   1.74787  -0.0160728  0.0506128  -0.0882763  -0.188243  
H  0.751308 -1.51918  -0.850779  -0.191247   -0.0793577  -0.0128242 
H  3.05574  -0.343451  0.777201  -0.502506   -0.140833   -0.00286462
H  5.30028  -1.38456  -0.0306936  0.11033     0.333625    0.046574  
H  6.43772  -3.51354  -0.400628   0.302852    0.084011    0.0920642 
H  2.70217  -5.53172  -0.703823   0.0942859   0.264783   -0.0550951 
H  1.53531  -3.36852  -0.481341   0.409238   -0.0207292   0.112407  
H -1.38509  -0.544603  0.0749544  0.00261476  0.0777019   0.00671821
H -2.66736   1.45487   0.312068  -0.368149    0.193904    0.324328  
36
Energy=-233.154718277 Properties=species:S:1:pos:R:3:forces:R:3
C  4.76476  -4.46235   0.434854  -0.633428    0.284436   -0.24772   
N  3.59238  -4.06676   1.18645    0.224019   -1.22154     0.902369  
C  3.19764  -4.87102   2.32901    0.383526    0.410678    0.0147205 
C  2.80862  -3.02392   0.806538  -0.816144    1.2869     -0.668416  
C  2.39567  -2.86834  -0.536939   0.159391   -0.172269    0.964197  
C  1.68323  -1.77135  -0.937446  -0.583202    0.0767186  -0.410852  
C  1.30708  -0.765497 -0.0525395  0.74603    -0.517012    0.552611  
C  0.543036  0.388744 -0.42533   -0.970946    2.03203    -0.785218  
C  0.862947  1.69217  -0.337931   1.06427    -0.471316    1.34048   
C  0.123483  2.92765  -0.607702  -1.37413    -0.631912   -0.211418  
C  0.121245  3.44632  -1.89445    0.309889   -0.0929491  -0.205678  
C -0.716103  4.46284  -2.24371   -0.521174    0.725712    0.253192  
C -1.62577   4.97754  -1.31036    0.316961   -0.122796   -0.712578  
N -2.55321   5.96998  -1.74355   -0.625207    0.726402    0.541702  
O -2.38097   6.49949  -2.83092   -0.192123   -0.328412    0.510411  
O -3.45756   6.26289  -0.957333   0.688557   -0.203377   -0.834573  
C -1.63907   4.50023  -0.0150956 -0.0411527  -0.134708    0.331556  
C -0.753183  3.49457   0.324488   0.0278611  -0.252922    0.540201  
C  1.64681  -0.94455   1.2828    -0.115477    0.471987    0.0317008 
C  2.35313  -2.03425   1.70821    0.778263   -0.585456   -0.26779   
H  5.62715  -3.89505   0.757135   0.401001    0.302888    0.204175  
H  4.55865  -4.2045   -0.59987    0.325205   -0.217488   -0.233977  
H  5.02474  -5.51324   0.529782  -0.386127   -0.107167    0.0256561 
H  4.01409  -4.9218    3.06479   -0.18007    -0.0967118  -0.0778129 
H  2.32737  -4.40861   2.79261    0.0722846  -0.0748861   0.0308717 
H  2.92104  -5.88519   2.01731    0.119002    0.0270978  -0.00490208
H  2.5642   -3.67906  -1.21482    0.243737   -0.0917841  -0.359094  
H  1.33693  -1.74223  -1.9608     0.0576021   0.19652    -0.106853  
H -0.432215  0.155093 -0.832783  -0.163552    0.00865482 -0.318197  
H  1.79527   1.99906   0.157751   0.115363   -0.570999   -0.228206  
H  0.774095  3.04052  -2.64147    0.223014   -0.206469   -0.133878  
H -0.710052  4.88947  -3.22617   -0.0299779   0.0347983  -0.318814  
H -2.37013   4.8829    0.69345    0.2626     -0.0611112  -0.141795  
H -0.775381  3.11649   1.34695    0.0647187  -0.00136824 -0.317712  
H  1.34416  -0.191166  2.00194    0.0435667  -0.0696432  -0.0469357 
H  2.67119  -2.03688   2.73041    0.00584545 -0.352525    0.388575  
36
Energy=-233.219055473 Properties=species:S:1:pos:R:3:forces:R:3
C -0.446334   5.36689  -0.960858  -0.137657  -0.0674957  -0.98315  
N  0.398279   4.53842  -1.79629    0.518719   0.505562   -0.0743447
C  0.870982   5.02184  -3.08127   -0.0638415  0.225218    0.502156 
C  0.706046   3.26802  -1.42545    0.350432  -1.54882     0.469686 
C -0.291091   2.3757   -0.968126   0.559141   0.520629   -0.312222 
C  0.0303472  1.12772  -0.509239  -0.551112  -0.195423   -0.0172307
C  1.3402     0.658616 -0.486337  -0.452335  -0.258854   -0.234491 
C  1.6788    -0.656166 -0.0281184  0.264945  -0.746101    0.233164 
C  0.950638  -1.49222   0.733252  -0.39615    0.62579     2.05352  
C  1.45598   -2.6865    1.44307    0.0142274 -0.0895691  -2.23051  
C  1.11581   -3.16306   2.7008    -0.405584   0.742694   -0.0420726
C  1.4685    -4.4175    3.09887    0.739449  -0.911015   -0.160331 
C  2.15147   -5.2688    2.22002   -0.279961   0.386611    0.197735 
N  2.435     -6.60952   2.61477    0.267838  -0.909443    1.15079  
O  1.87229   -7.52493   2.03358    0.502104   0.617943    0.114214 
O  3.19012   -6.75178   3.57983   -0.724829   0.101619   -0.964395 
C  2.52413   -4.82284   0.967837   0.0055851 -0.00866507 -0.365869 
C  2.18759   -3.53275   0.601939   0.493841  -0.418029   -0.309913 
C  2.31812    1.50151  -0.999941   0.415867  -0.285459   -0.0580063
C  2.02127    2.75014  -1.46911   -0.441836   0.546902    0.299325 
H -1.48068    5.19991  -1.22851   -0.673208   0.114658   -0.0342088
H -0.19297    6.39177  -1.21588   -0.0658769  0.232853    0.298372 
H -0.366698   5.2012    0.110205   0.46748   -0.219114   -0.101809 
H  0.240458   4.63952  -3.89787    0.136447   0.0539034   0.0964522
H  0.81856    6.1096   -3.06891    0.0325109  0.0366884  -0.179518 
H  1.91371    4.7314   -3.25609   -0.288222  -0.020438    0.0119564
H -1.31614    2.66007  -1.08483   -0.328147   0.176503    0.253064 
H -0.780665   0.466733 -0.238337   0.0420889 -0.0422112   0.120935 
H  2.66393   -0.998331 -0.318227   0.187118   0.103848    0.0658139
H -0.0154289 -1.16427   1.14347    0.32581    0.00576609 -0.342043 
H  0.553253  -2.55013   3.37665   -0.190763   0.259679    0.145434 
H  1.23452   -4.78839   4.0761    -0.156376  -0.0292565   0.276593 
H  3.02524   -5.50081   0.280698  -0.0587074  0.225244    0.153937 
H  2.47755   -3.19035  -0.391819  -0.172399  -0.0951769   0.325081 
H  3.34535    1.15411  -1.02107   -0.0556812  0.0705797   0.0048854
H  2.84713    3.37536  -1.73953    0.119084   0.292385   -0.363004 
36
Energy=-233.133406262 Properties=species:S:1:pos:R:3:forces:R:3
C  1.52772   -5.13176   2.44783    1.0185     0.00384779  -0.327948  
N  1.84971   -4.69998   1.1034     0.0653037 -0.816686    -0.135873  
C  2.48487   -5.62839   0.185399  -0.597167  -0.00242922   0.166295  
C  1.6201    -3.42239   0.701921  -0.366111   1.62013     -0.363083  
C  2.01816   -2.32167   1.49541   -0.197314  -0.712997    -0.529756  
C  1.70705   -1.03893   1.13605    0.552727   0.373555     0.14112   
C  1.00793   -0.742336 -0.0299551  0.733697  -0.229421     0.013721  
C  0.722337   0.603577 -0.430855  -0.577766   1.58334     -0.0643956 
C  1.47255    1.71066  -0.287859   1.008      0.492634     1.83568   
C  1.16412    3.14955  -0.415094  -1.46462   -1.24268     -1.13476   
C  2.06945    4.06086  -0.939131   0.447542  -0.317033     0.218703  
C  1.67226    5.30397  -1.33077   -0.755581   0.711735    -0.0649813 
C  0.322288   5.67027  -1.24751    0.667266  -0.0680387    0.25591   
N -0.0677389  6.95273  -1.73413   -0.524413   0.774586    -1.0893    
O -0.577244   7.76136  -0.973262   0.344177  -0.651332    -0.386219  
O  0.0970527  7.13588  -2.94289    0.0262295  0.000506583  1.16957   
C -0.604116   4.79735  -0.713183  -0.218861  -0.000624653  0.235986  
C -0.169161   3.55584  -0.287815  -0.552455  -0.167474     0.0372458 
C  0.674843  -1.81208  -0.851714  -0.3589     0.2936      -0.29658   
C  0.979433  -3.10155  -0.517312  -0.0663046 -0.462856     0.70794   
H  1.88454   -4.40016   3.15975    0.104221   0.191002     0.322157  
H  2.09271   -6.04784   2.59343   -0.173409  -0.207478     0.299342  
H  0.4728    -5.28759   2.65719   -0.233874  -0.106232    -0.392145  
H  1.84745   -6.5112    0.0276356  0.211137   0.0648059   -0.0236711 
H  2.63667   -5.1227   -0.767158  -0.0136756 -0.0794103    0.057607  
H  3.46366   -5.94556   0.564322  -0.102344  -0.0243459    0.053415  
H  2.65868   -2.50711   2.3324    -0.0350876 -0.00350879   0.452602  
H  2.09782   -0.236611  1.74565   -0.170179   0.116847     0.0503666 
H -0.256504   0.735047 -0.873928  -0.0803599 -0.0158514   -0.350271  
H  2.43325    1.66071   0.24475   -0.0242264 -0.608463    -0.49019   
H  3.1001     3.79122  -1.05734    0.294501  -0.175129    -0.00576924
H  2.36521    6.02577  -1.71301    0.257843   0.106822    -0.17663   
H -1.65452    5.07775  -0.682309   0.26487   -0.0811734    0.120495  
H -0.907953   2.86838   0.125048   0.291772   0.120183    -0.14869   
H  0.153368  -1.61113  -1.78124    0.0328681 -0.0407816    0.0548838 
H  0.586387  -3.87176  -1.14846    0.191998  -0.439645    -0.212774  
36
Energy=-233.131111755 Properties=species:S:1:pos:R:3:forces:R:3
C  6.59169   1.3917     1.27431    -1.4277     0.390987   1.49237   
N  6.06203   0.48776    0.303878    2.6387    -1.03856   -0.141039  
C  6.88479   0.274051  -0.878677   -0.777951  -0.637503  -0.00875546
C  4.7089    0.254802   0.270969   -0.451064  -0.490458  -0.547595  
C  3.84234   1.29406    0.00682402 -0.610715   0.438222  -0.281034  
C  2.47705   1.09007    0.0118437   0.267392  -0.350311  -0.307655  
C  1.93805  -0.179836   0.143913    0.534246  -0.888093   0.353541  
C  0.541053 -0.53487    0.110839    0.492334   0.979788  -0.305757  
C -0.45042   0.325501  -0.162827   -0.527421   0.800444  -0.419559  
C -1.85924   0.0324152 -0.215378   -0.721845  -0.135297   0.187955  
C -2.34327  -1.27832   -0.0940502   0.629311  -0.250108   0.414808  
C -3.67182  -1.56117   -0.143276   -1.15379   -0.176578  -0.190362  
C -4.59514  -0.516598  -0.379778   -0.0107505 -1.40335    0.0698161 
N -5.97522  -0.900297  -0.525726   -0.40357    0.806386   0.594309  
O -6.22589  -2.09103   -0.695641   -0.117724   1.22183    0.0314374 
O -6.8004    0.0209298 -0.39505     0.708919  -1.48976   -0.425798  
C -4.17309   0.803691  -0.433071   -0.977799  -0.170002  -0.558032  
C -2.83817   1.04568   -0.34994     1.59172    0.934258   0.0816398 
C  2.84678  -1.25054    0.376677   -1.02147    0.344529   0.365795  
C  4.18637  -1.04491    0.439919    1.1327     0.172885   0.659963  
H  6.35112   1.0027     2.28898     0.621983  -0.326977  -0.225943  
H  5.96585   2.27518    1.29335     0.165292   1.03721   -0.308281  
H  7.63938   1.65586    1.22255    -0.0691626 -0.294878  -0.395677  
H  7.94387   0.0191069 -0.698206   -0.613881   0.15816    0.317153  
H  6.41605  -0.534602  -1.45221     0.232666  -0.0222881  0.0671528 
H  6.81457   1.15902   -1.49092     0.336929   0.530378  -0.502702  
H  4.19893   2.26857   -0.319397    0.126895  -0.139165   0.499617  
H  1.85408   1.92265   -0.161509   -0.647991   0.687592  -0.183133  
H  0.39132  -1.57139    0.270644   -0.463405  -0.626745   0.229033  
H -0.241586  1.36894   -0.437126    0.167648  -0.455537   0.366186  
H -1.65188  -2.08261    0.123396   -0.0312312  0.0599868 -0.183878  
H -4.05208  -2.5925    -0.0189956   0.260052   0.793136  -0.153685  
H -4.92061   1.56951   -0.664343    0.422255  -0.201066   0.343773  
H -2.48113   2.08585   -0.360921   -0.184301  -0.464313  -0.126366  
H  2.41001  -2.20147    0.659826    0.215407  -0.0980786 -0.314963  
H  4.8723   -1.83117    0.78476    -0.332685   0.303279  -0.494331  
36
Energy=-232.080258493 Properties=species:S:1:pos:R:3:forces:R:3
C  4.7243   -2.68158    3.6967    -1.21426    0.827983   2.19353  
N  4.68709  -1.40845    3.03961    1.83838   -0.900244   0.351638 
C  5.48873  -0.30622    3.55377    0.122374  -0.206762  -0.936733 
C  3.59487  -1.16578    2.24307   -0.41986    0.925245  -0.874394 
C  2.34453  -1.0529     2.81287   -0.408189   0.196868   0.0730844
C  1.22834  -0.8522     2.0258    -0.123676   0.4641    -0.83012  
C  1.33836  -0.621121   0.663765   2.4462     1.18386   -0.841144 
C  0.412067 -0.16453   -0.375916  -1.03143    0.0230236  0.477557 
C  0.308303  0.959364  -1.09996    1.54763   -0.544284   0.724722 
C -0.703276  1.28008   -2.07458   -1.31448   -0.184226  -1.42528  
C -1.54266   2.38657   -1.87934    0.926165   0.1208     0.560269 
C -2.52868   2.70464   -2.75915   -1.17509    0.0394504 -1.05551  
C -2.75773   1.8686    -3.87636    0.0987778  1.19838    0.371206 
N -3.85547   2.2355    -4.73427   -1.09899   -0.638055   0.0500298
O -3.67399   2.30146   -5.94764   -0.32044    0.009064   1.39024  
O -4.93942   2.3612    -4.13769    1.41352    0.213138  -1.23101  
C -1.90938   0.806398  -4.15233   -1.22037    0.140813  -0.619965 
C -0.917295  0.540435  -3.26211    1.57519   -0.818215   1.13222  
C  2.64045  -0.701239   0.0941125 -0.743058  -0.367392  -0.0433515
C  3.73347  -0.965258   0.853306   0.953077  -1.08883    0.595359 
H  3.71591  -2.87927    4.12427    0.0340418 -0.498701  -0.589446 
H  5.24915  -2.47866    4.62186    0.822676  -0.48623    0.226251 
H  5.10208  -3.57671    3.22118    0.155506   0.250928  -0.601707 
H  6.12165  -0.525854   4.43148   -0.544464  -0.228268  -0.510033 
H  6.12953   0.0119282  2.72266    0.338465   0.188612   0.199223 
H  4.83416   0.524126   3.7659    -0.25711    0.429576   0.380475 
H  2.2083   -1.00652    3.89108    0.15261   -0.449122  -0.208955 
H  0.290049 -0.806961   2.50423   -0.990347   0.163512   0.329128 
H -0.258681 -0.980328  -0.459057  -1.47415   -0.253501  -0.686712 
H  1.08878   1.73237   -1.06953   -0.283968  -0.23225    0.556174 
H -1.35615   3.05568   -1.04886   -0.0326811 -0.171898   0.11172  
H -3.17064   3.59421   -2.61691    0.444208  -0.710995  -0.0744895
H -2.15742   0.162724  -5.00258    0.427898   0.31823    0.275026 
H -0.214241 -0.278544  -3.47317   -0.428076   0.284307   0.168951 
H  2.69444  -0.702262  -0.988619   0.213466   0.370207   0.117286 
H  4.7071   -1.19416    0.398048  -0.429544   0.430886   0.244755 
36
Energy=-232.860558393 Properties=species:S:1:pos:R:3:forces:R:3
C -2.05821  -4.18558   1.99737   -2.78085    0.78412     1.42395  
N -1.31552  -3.17391   2.69499    0.885058  -0.666432    0.56966  
C -1.72052  -2.66141   3.99809    0.175682  -1.32417    -0.300116 
C -0.53497  -2.38986   1.88116    0.851121   1.19428    -0.0259355
C -1.1305   -1.56419   0.951441  -0.148093   0.499978   -0.347105 
C -0.363085 -0.800693  0.0948248  0.383641   0.326051    0.498212 
C  1.01459  -0.731528  0.228447   0.183251  -0.497555    1.14713  
C  1.92698   0.133307 -0.484781  -0.842665   0.181664   -0.236122 
C  1.70587   1.40998  -0.830284  -0.55191    0.66794     0.140776 
C  2.56941   2.26086  -1.60731    0.503363   0.431261   -0.495178 
C  3.76271   1.77937  -2.16518   -0.245294  -0.702824    0.0466889
C  4.58408   2.57417  -2.90078    0.71347    0.803621   -0.614406 
C  4.2617    3.9411   -3.06557    0.578988  -0.630172   -0.571919 
N  5.19299   4.75692  -3.8024     0.836521  -0.47033     0.331103 
O  5.04856   5.97676  -3.77654    0.213348  -1.14141    -0.35789  
O  6.13622   4.13165  -4.31815   -1.09256    1.44757     0.276479 
C  3.0583    4.44691  -2.59641    0.80774    0.786692   -0.0210974
C  2.25178   3.61057  -1.89104   -1.4993    -0.640285    0.9891   
C  1.61379  -1.55955   1.21926    0.289647   0.233045   -1.29902  
C  0.868971 -2.36323   2.01933   -0.572377  -1.19484     0.24744  
H -3.02911  -3.7137    1.72636    0.0106653 -0.199125   -0.845737 
H -2.41551  -4.83623   2.78577    0.279633  -0.930848    0.171939 
H -1.68244  -4.75693   1.15925    0.709207   0.518687    0.231349 
H -2.7124   -2.18293   4.0784     0.232164  -0.107106   -0.406499 
H -1.69174  -3.53571   4.6594    -0.315482   0.132784    0.247693 
H -0.954162 -1.98987   4.35117    0.12015    0.338377   -0.0894324
H -2.20604  -1.40239   0.934418   0.178822  -0.513555   -0.13526  
H -0.863502 -0.211376 -0.621848  -0.31062    0.64918    -0.734079 
H  2.81982  -0.389927 -0.711525   0.876225  -0.00912215 -0.357151 
H  0.817952  1.95189  -0.475962   0.131258  -0.588042   -0.137635 
H  4.00412   0.727548 -2.07809    0.0431487  0.125543    0.137857 
H  5.51029   2.18412  -3.36304   -0.693252   0.340415    0.389037 
H  2.87763   5.52091  -2.70879   -0.181467  -0.546232   -0.0898354
H  1.27964   3.98003  -1.53328    0.490191  -0.103761   -0.0714486
H  2.69475  -1.63763   1.19383   -0.0442928  0.171205    0.377396 
H  1.33411  -3.12272   2.66309   -0.215133   0.633391   -0.0899396
36
Energy=-232.325859989 Properties=species:S:1:pos:R:3:forces:R:3
C  3.81155     4.78545   -1.8084    -1.7914     0.0371046  0.0217306 
N  4.25534     3.68658   -1.01145    1.52575    0.855821   1.47551   
C  5.68757     3.535     -0.787108  -0.223216   0.109319  -0.678548  
C  3.44906     2.58136   -0.890163  -0.0899518 -0.856381   0.348787  
C  3.11348     1.85332   -2.01182   -0.0442077 -0.596969  -0.287111  
C  2.26959     0.764931  -1.91751   -0.0606305 -0.858743   0.619434  
C  1.84461     0.286213  -0.688335  -0.433336   1.53517    3.12161   
C  0.984458   -0.787281  -0.164005  -0.153988  -0.265127  -2.11334   
C -0.00529566 -0.829766   0.739727   0.0115301  1.18491    0.105587  
C -0.889334   -1.93058    1.02378   -0.476128  -1.08083    0.249184  
C -0.398226   -3.24193    1.10258    0.695273   0.366285  -0.0500482 
C -1.21072    -4.29881    1.36774   -0.968687  -1.01824    0.256594  
C -2.60098    -4.08554    1.51368    0.638565  -0.695521   0.284005  
N -3.43359    -5.24133    1.72924    0.589179  -0.76626   -0.297896  
O -4.60638    -5.1856     1.36729    1.01596   -0.179877   0.668296  
O -2.84076    -6.23952    2.17514   -1.35879    1.12533   -0.490609  
C -3.12428    -2.80091    1.5174    -0.728375  -0.831759  -0.46164   
C -2.27227    -1.76931    1.27791    0.785583   1.89485   -0.119669  
C  2.23118     1.02466    0.465627  -0.406516   0.286812  -0.391059  
C  3.00547     2.13489    0.372666   0.302183   1.4395    -0.00705839
H  2.98574     5.29589   -1.26411    0.594462   0.325713   0.254418  
H  3.2358      4.40174   -2.64139    0.261311  -0.119831  -0.946427  
H  4.53823     5.51543   -2.13877    0.256459  -0.289934   0.177966  
H  6.02499     2.9385     0.0786575 -0.71134    0.276149  -0.347761  
H  6.10116     3.09824   -1.70404    0.43302   -0.300627   0.0567433 
H  6.08198     4.53674   -0.72475    0.337008   0.279343   0.331357  
H  3.58147     2.03835   -2.97619   -0.348021   0.362144   0.185369  
H  2.01456     0.260922  -2.8076    -0.357306  -0.604783  -0.815012  
H  1.20725    -1.58192   -0.828275  -0.52414   -1.63291   -0.154541  
H -0.279083    0.0565526  1.32887    0.215169  -0.0628206 -0.452976  
H  0.667848   -3.41592    1.02915   -0.0445407  0.0905691 -0.183361  
H -0.815762   -5.32822    1.45717   -0.342735   0.769745  -0.0945728 
H -4.21157    -2.69295    1.58747    0.529854   0.146514   0.191273  
H -2.65785    -0.739651   1.30409    0.130985  -0.47156   -0.113548  
H  1.74745     0.753013   1.39699    0.532273   0.0441687  0.012944  
H  3.16389     2.79821    1.23436    0.208746  -0.497278  -0.355633  
36
Energy=-232.590130441 Properties=species:S:1:pos:R:3:forces:R:3
C  2.27547   3.38933   -4.38135  -2.44146   -0.328634  -0.48061  
N  2.6       1.99819   -4.27778   0.989466   1.06538   -1.14052  
C  2.80218   1.22325   -5.49476   0.850268   0.0848009  0.579665 
C  2.27982   1.36882   -3.09978   0.18366   -1.1158     0.597394 
C  0.956528  1.21005   -2.74702  -0.517233  -0.430599   0.0697418
C  0.614392  0.61904   -1.54731   0.449069  -0.398183   0.154814 
C  1.57269   0.0456721 -0.726617  1.40781    0.905195  -0.409557 
C  1.40787  -0.569693   0.571758 -1.69667    0.334737   0.0309279
C  0.479378 -0.217433   1.47285   0.0344342  0.282766  -1.13536  
C  0.214219 -0.901642   2.7124    0.219929  -0.779644   1.96818  
C -0.726426 -1.93725    2.81106   0.270849   0.210559  -1.09708  
C -0.993721 -2.55516    3.99183  -0.117489  -0.50403    1.37208  
C -0.35049  -2.10898    5.16944  -0.896355  -1.07763   -0.768346 
N -0.75982  -2.75356    6.39032   0.728076   0.44761    1.05628  
O -1.09516  -3.93489    6.35059   0.13042    1.40076    0.213446 
O -0.6657   -2.04217    7.40605  -0.356036  -1.34338   -1.14836  
C  0.639967 -1.13953    5.11205  -0.748154  -0.14091    1.26428  
C  0.897379 -0.567765   3.9061    0.733119   1.00001   -1.50741  
C  2.9332    0.182051  -1.12257  -0.694903  -0.10852    0.891009 
C  3.27952   0.82156   -2.26793   0.354304   1.14774   -0.71967  
H  1.3572    3.58553   -3.78382   0.640915   0.191069   0.40727  
H  1.8425    3.48557   -5.36919   0.344206   0.650471  -0.737046 
H  3.00506   4.16636   -4.19692   0.513584  -0.315909   0.155068 
H  2.49475   1.69939   -6.44238  -0.0202785  0.0405414  0.723461 
H  3.87777   1.01311   -5.53375   0.100739  -0.0867924 -0.507825 
H  2.31168   0.269543  -5.38167  -0.382621  -0.34148   -0.113511 
H  0.147997  1.43853   -3.43791   0.291513   0.406643   0.153762 
H -0.409591  0.551195  -1.3061   -0.945952  -0.175904   0.372619 
H  2.02152  -1.42809    0.666175  0.499534  -0.529994   0.660995 
H -0.215464  0.612328   1.28232   0.452841  -0.212437  -0.0888319
H -1.19947  -2.31344    1.91279  -0.0742459  0.217958  -0.0255789
H -1.71551  -3.39056    4.06097   0.519393   0.656285  -0.0199192
H  1.07379  -0.796573   6.057     0.0724991 -0.207765  -0.525398 
H  1.69775   0.182641   3.82954  -0.447545  -0.284356   0.0624337
H  3.67997  -0.104309  -0.390744  0.0697707 -0.242541  -0.28938  
H  4.32534   1.07562   -2.48999  -0.517456  -0.418024  -0.019015 
36
Energy=-231.767096516 Properties=species:S:1:pos:R:3:forces:R:3
C  2.16242  -4.77427  -2.74034    2.09266   -2.08281   -0.354989 
N  2.81435  -4.23086  -1.58283    0.10127    0.311706   0.25891  
C  3.6353   -5.02908  -0.679941  -0.488867  -0.745391  -0.833156 
C  2.19045  -3.11887  -1.07239    0.0618114  1.04352    1.00449  
C  0.892393 -3.21155  -0.617176  -0.411195   0.175453   0.470023 
C  0.232817 -2.09646  -0.140557   0.180117   0.86772    0.677271 
C  0.888342 -0.886724  0.0251844  3.30089    1.5063    -1.19986  
C  0.604233  0.474376  0.515875  -1.8994    -0.763939  -0.0540859
C  1.09024   1.69888   0.265819   0.362895  -1.33399   -1.02804  
C  0.573467  2.9621    0.726663  -0.956314   1.56003    0.829031 
C  0.957345  3.4661    1.97792    0.592978  -0.740665  -0.309355 
C  0.479476  4.6458    2.4548    -0.867796   1.34695    0.414357 
C -0.475623  5.36383   1.69861    1.10164    0.0640619  0.702812 
N -0.979499  6.57518   2.29387   -1.23044    0.102582   0.486879 
O -0.922     7.62614   1.66006   -0.0726588 -1.16797    0.866363 
O -1.52589   6.40268   3.39766    0.974398   0.757329  -1.46142  
C -0.831211  4.94502   0.424923  -0.693486   0.94557    0.704673 
C -0.307426  3.77471  -0.0261916  0.65292   -1.78047   -1.12248  
C  2.24105  -0.815296 -0.412351  -0.362227  -0.283134  -0.502854 
C  2.87384  -1.89111  -0.944306   0.515821  -0.757499  -1.0966   
H  2.60877  -5.78974  -2.83167   -0.752857  -0.0569318  0.0599861
H  2.62062  -4.32334  -3.61171   -0.347108   0.7827    -0.495924 
H  1.08813  -4.83541  -2.8511    -0.159007   0.271106   0.512177 
H  3.63681  -4.79036   0.398124  -0.365282   0.314689  -0.746948 
H  3.29189  -6.06161  -0.816081   0.121797  -0.145422   0.417826 
H  4.63968  -4.99048  -1.07064    0.712849   0.0251748  0.176572 
H  0.388334 -4.16999  -0.514336   0.0987353  0.187047  -0.489251 
H -0.769986 -2.21015   0.16406   -1.03284    0.0357372  0.357451 
H -0.270922  0.295263  1.0854    -1.03936    1.10392    1.05877  
H  1.93163   1.84924  -0.424882  -0.273666  -0.162264   0.165372 
H  1.7144    2.94615   2.55125   -0.149358  -0.154111  -0.0124093
H  0.805893  5.0543    3.42961   -0.287008  -0.334595  -0.709288 
H -1.6086    5.51004  -0.0996475  0.543161  -0.260911  -0.0346459
H -0.551638  3.43605  -1.04366   -0.0197732  0.0854316  0.527547 
H  2.68482   0.173093 -0.44955    0.329738  -0.5737     0.225263 
H  3.85267  -1.79691  -1.43484   -0.335049  -0.143232   0.535538 
36
Energy=-232.479884365 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79404    0.707338   0.241336  -0.865236   1.60921   -0.663794 
N  5.91934   -0.0209456  1.10431    1.73873   -0.574108   1.18896  
C  6.54166   -1.02703    1.9556    -0.0831146  0.888622   0.469901 
C  4.60169   -0.162664   0.743707  -0.942017  -0.534599   0.0699971
C  4.27991   -0.808186  -0.431247  -0.335994  -0.512688  -0.219815 
C  2.96428   -0.923162  -0.833157  -0.91057   -0.246001   0.526572 
C  1.92189   -0.521296  -0.0130589  0.394808   2.31272    1.88143  
C  0.460465  -0.437504  -0.109899   0.371987  -0.627552  -1.93703  
C -0.363484   0.607259  -0.276422   0.709262   0.361185  -0.313086 
C -1.76388    0.547113  -0.611103  -0.984771  -0.670227   0.0457262
C -2.57763    1.68293   -0.489662   0.842411   0.38139   -0.0970739
C -3.91073    1.64318   -0.751832  -1.31563   -0.213011  -0.215241 
C -4.51225    0.412542  -1.10298   -0.244828   1.12347   -0.270098 
N -5.93731    0.422448  -1.31512   -0.362443   0.123135   0.991881 
O -6.44657   -0.481008  -1.97389    0.360049   1.06659    0.591844 
O -6.53689    1.32296   -0.701755   0.264805  -1.28923   -1.22892  
C -3.73947   -0.721117  -1.30735   -1.07142   -0.207949   0.196787 
C -2.40552   -0.630817  -1.06263    1.75553   -0.526319   0.160349 
C  2.26754    0.108251   1.21599   -0.237426   0.237516  -0.705139 
C  3.56113    0.28459    1.58516    1.38802    0.728416   0.168057 
H  6.66236    1.78966    0.464905   0.56076   -0.15399    0.427174 
H  6.38708    0.704527  -0.76213    0.234005  -0.54471   -0.74371  
H  7.8471     0.460075   0.236786  -0.126405  -0.327787   0.257815 
H  7.28453   -1.69928    1.49145   -0.386177   0.319835  -0.196285 
H  7.02866   -0.454341   2.75399    0.350552  -0.297826   0.0933639
H  5.76299   -1.60372    2.42892   -0.211471  -0.341949   0.0105923
H  5.02758   -1.33837   -1.01703    0.0258766  0.537334   0.0159077
H  2.77065   -1.39467   -1.75593   -0.363392  -0.41781   -0.9061   
H  0.159041  -1.44672   -0.223765  -1.22976   -0.783292  -0.0303217
H  0.0135168  1.63941   -0.264592   0.114139  -0.515151   0.222661 
H -2.12543    2.6388    -0.257266   0.0426994 -0.0818807  0.173909 
H -4.54453    2.54714   -0.682416   0.458432  -0.720398  -0.0178927
H -4.25825   -1.65862   -1.53254    0.407013   0.388916  -0.151952 
H -1.76743   -1.50787   -1.24479   -0.392122   0.377839   0.18441  
H  1.45806    0.580659   1.76077    0.194129  -0.275982   0.258662 
H  3.83247    0.915154   2.44329   -0.150447  -0.593728  -0.239543 
36
Energy=-232.531595561 Properties=species:S:1:pos:R:3:forces:R:3
C  2.59604    2.8629     4.62323    1.87333   -0.0933984   2.67379  
N  2.42801    1.43921    4.53263   -0.842512  -0.0424069   0.328919 
C  3.14409    0.517747   5.40402   -0.395557   0.113565   -0.721917 
C  1.96688    1.02696    3.30636   -0.391589  -1.35412    -0.464766 
C  2.7315     1.24428    2.17991    0.383642  -0.142619   -0.642487 
C  2.26725    0.876601   0.932935  -0.1719    -0.444348    0.323353 
C  1.09097    0.159102   0.784011  -0.670286   0.0796006   1.06371  
C  0.521077  -0.324485  -0.448949   1.19064    0.381896   -0.625688 
C  1.09936   -0.188322  -1.65111    0.795282   0.00963796  0.756061 
C  0.62375   -0.685017  -2.91698   -0.827093  -0.959323   -1.65469  
C -0.164385   0.130802  -3.7418     0.522471   0.49684     0.734142 
C -0.648381  -0.30689   -4.93412   -0.468701  -0.825377   -1.53327  
C -0.401877  -1.6402    -5.33552   -0.12521    0.895926   -0.011587 
N -0.998368  -2.09154   -6.5665    -0.43976    0.588379   -1.03797  
O -1.83024   -2.99312   -6.4979     1.11999    0.824949   -0.338546 
O -0.682152  -1.44877   -7.58311   -0.668295  -1.28021     1.44639  
C  0.431773  -2.46174   -4.59106   -1.06451   -0.510889   -0.831604 
C  0.919032  -1.97481   -3.41933    1.03429    0.416055    1.89342  
C  0.330346  -0.0933359  1.96049   -0.159318   0.289909   -1.20979  
C  0.749258   0.325125   3.18121    0.0176197  0.852792    0.957973 
H  3.59407    2.98136    5.10142    0.232616   0.494235   -0.634216 
H  1.984      3.17793    5.45914   -0.894393   0.597359    0.0255183
H  2.50494    3.54871    3.79169   -0.192374  -0.726829   -0.338451 
H  2.82076    0.485327   6.4593    -0.106421   0.311154   -0.484477 
H  3.04389   -0.484071   4.96939   -0.166284   0.184401    0.199595 
H  4.19075    0.77029    5.3435     0.704933   0.0851887   0.350134 
H  3.75606    1.6041     2.24352   -0.385      0.358304    0.178645 
H  2.87279    1.09469    0.0980099  0.498227   0.131719   -0.832949 
H -0.379466  -0.858751  -0.287942  -0.750077  -0.325614   -0.379413 
H  2.09132    0.272148  -1.75877   -0.424067   0.0417768   0.311289 
H -0.330854   1.16417   -3.465     -0.111557  -0.107069    0.176512 
H -1.24604    0.348358  -5.59528    0.414238  -0.504674    0.506755 
H  0.552881  -3.4989    -4.92029    0.261122   0.492973    0.210407 
H  1.60497   -2.59639   -2.82546   -0.413066   0.239963   -0.217816 
H -0.668166  -0.489263   1.81406    0.157967  -0.279256    0.224473 
H  0.0907498  0.282518   4.05994    0.461614  -0.290492   -0.401434 
36
Energy=-232.597034527 Properties=species:S:1:pos:R:3:forces:R:3
C  3.51797     3.31626  -4.23056   -1.51495    1.56577     1.06447   
N  2.65576     2.17567  -4.16352    0.511157  -0.237173   -1.4297    
C  1.73052     1.91917  -5.25995    1.12185   -0.335266   -0.113829  
C  2.40146     1.64177  -2.92392   -0.57008   -0.906111    0.691364  
C  1.69453     2.37562  -1.99524   -0.338737   0.123828    0.291879  
C  1.46567     1.87474  -0.729387  -0.241559  -0.878616    0.0464749 
C  1.81334     0.575782 -0.394014  -0.0484831 -0.624736   -1.90516   
C  1.47645    -0.205857  0.783787  -0.719384   0.416223    0.508747  
C  0.287994   -0.685668  1.17811   -0.0998968  0.324993   -0.962051  
C  0.00981848 -1.35439   2.42275   -0.162538  -0.503723    1.31844   
C  0.919641   -2.24507   3.01092    0.565903   0.564609   -0.525841  
C  0.648377   -2.88084   4.18125   -0.434915  -0.599869    1.20754   
C -0.607955   -2.68741   4.80077    0.928277  -0.245465    0.274313  
N -0.875994   -3.4295    6.00623    0.589401  -0.866922   -0.0698454 
O -2.04643    -3.57832   6.349      1.26129    0.235213   -0.013823  
O  0.123963   -3.94678   6.53459   -1.77311    0.6274     -0.182067  
C -1.51095    -1.76215   4.29815   -0.497401  -0.934281    0.590183  
C -1.18793    -1.12591   3.14129   -0.0965348  1.10854    -1.64107   
C  2.50798    -0.18523  -1.37621    0.13143    0.236789    1.29419   
C  2.79522     0.326242 -2.59958    0.937691   0.795801   -0.872665  
H  3.55756     3.8003   -3.22912    0.53886   -0.594283   -0.162193  
H  2.9319      4.06803  -4.7443     0.233877   0.56584    -0.936991  
H  4.5153      3.24828  -4.64385    0.0473193 -0.578823   -0.157068  
H  1.14423     2.7736   -5.64129    0.283182  -0.0471926   0.443479  
H  2.35772     1.5273   -6.06967   -0.277277   0.150053   -0.400498  
H  1.07184     1.11544  -4.97169   -0.314182  -0.0783297   0.183514  
H  1.20414     3.31068  -2.25683    0.546539   0.00430657 -0.00431446
H  0.950334    2.48705  -0.0432145 -0.538548   0.427798    0.778424  
H  2.37009    -0.321009  1.34101    0.461978  -0.393604    1.09655   
H -0.590341   -0.647907  0.518785   0.408024   0.524127    0.208614  
H  1.89879    -2.37512   2.5676    -0.146893  -0.104705   -0.167095  
H  1.37966    -3.561     4.65695   -0.609266   0.470285   -0.375409  
H -2.48722    -1.68395   4.78757    0.483614   0.269329   -0.185737  
H -1.87442    -0.367121  2.73814    0.253313  -0.428625    0.13385   
H  2.93469    -1.12537  -1.04562   -0.299301  -0.15593    -0.273057  
H  3.47286    -0.190606 -3.29332   -0.620653   0.102754    0.246379  
36
Energy=-232.017598825 Properties=species:S:1:pos:R:3:forces:R:3
C  2.28717  -4.78674  -2.601      1.14357   -0.838363    2.03278  
N  3.06554  -3.58511  -2.62521   -0.256041   0.603507   -1.76873  
C  4.42402  -3.56941  -3.1536    -0.386924  -0.795703    0.399435 
C  2.67422  -2.56541  -1.7925     0.124791   1.27008     0.285358 
C  2.75358  -2.72988  -0.425969   0.345929   0.210613    0.427974 
C  2.32499  -1.73394   0.428459   0.0767766  1.10132    -0.0414354
C  1.93319  -0.493301 -0.0489778 -1.23933   -0.0242513  -2.68669  
C  1.38227   0.736962  0.527109  -0.5273    -0.863326    1.84538  
C  0.127734  1.20875   0.56825    0.650727  -1.39964    -0.64957  
C -0.323793  2.33293   1.34713   -0.279649   2.03512     0.601434 
C -0.358447  2.3095    2.74902    0.739965  -0.849015   -0.511149 
C -0.806931  3.36778   3.47452   -0.804916   1.36563     0.580585 
C -1.30734   4.50711   2.80287    0.823969  -0.583635    0.919324 
N -1.82022   5.56135   3.64008   -1.35153    0.549334    0.0479668
O -1.25362   6.65147   3.65184   -0.737293  -1.32571     0.124708 
O -2.88064   5.26937   4.22054    1.74492    0.74634    -0.477854 
C -1.22648   4.60795   1.42177   -0.866709   0.871981    0.810123 
C -0.743881  3.53832   0.735861   0.58416   -1.4097     -1.35357  
C  1.89362  -0.323544 -1.46177   -0.477149  -0.0990074   0.615915 
C  2.24978  -1.32245  -2.308     -0.199709  -1.13443    -0.839833 
H  1.81373  -4.88696  -1.59871   -0.379398   0.421498   -0.583751 
H  3.02154  -5.5769   -2.50652    0.163877  -0.872672   -0.636345 
H  1.56375  -5.01556  -3.37197    0.028141   0.489921   -0.389032 
H  4.87462  -2.59896  -3.42638   -0.798468  -0.32914     0.292088 
H  5.05346  -4.05515  -2.39833    0.50095    0.140968    0.0442112
H  4.41396  -4.22777  -4.00765    0.205572  -0.0329294  -0.556038 
H  3.25109  -3.58835   0.0198769 -0.467775  -0.0889411  -0.256709 
H  2.37341  -1.91977   1.46502   -0.0473215 -0.0348965   1.05842  
H  2.17429   1.12348   1.11503    0.290559   1.24928     0.758995 
H -0.689151  0.70646   0.0315837  0.495897   0.0863761  -0.0170183
H  0.054665  1.45942   3.27712   -0.135136  -0.105159   -0.125929 
H -0.806545  3.35686   4.58067   -0.0440208 -0.0342115  -0.836849 
H -1.66982   5.48963   0.947602   0.48466   -0.359018    0.0241201
H -0.643212  3.60469  -0.357309  -0.178704  -0.0547566   0.503937 
H  1.41514   0.578303 -1.8264     0.379422  -0.00388623 -0.151101 
H  2.06089  -1.25437  -3.38841    0.393483   0.0964163   0.508849 
36
Energy=-232.936849504 Properties=species:S:1:pos:R:3:forces:R:3
C  5.91526     2.41521   1.52843   0.7668    -1.01087   -1.90543  
N  4.65466     2.79084   2.06784   2.45235    1.56746    1.9132   
C  4.69374     4.11376   2.62204  -1.97462   -0.262059   0.621585 
C  3.52126     2.25659   1.62195  -2.31752   -2.31342   -1.67448  
C  3.30371     2.02565   0.219477  0.060091   0.376912   1.37937  
C  2.24892     1.26198  -0.211544 -0.0246629  0.703348  -0.058781 
C  1.33464     0.686073  0.676486  0.261643  -0.130542   0.04873  
C  0.265246   -0.171087  0.291328 -0.104721  -0.6531    -2.34289  
C -0.00956742 -0.56316  -0.987105  0.951318   0.858942   0.0492468
C -0.954722   -1.53712  -1.43174  -1.26232   -0.771748   0.719269 
C -2.16962    -1.83786  -0.736241  0.197844  -0.60451   -0.581349 
C -3.05491    -2.83298  -1.13261   0.546182   0.0323631 -1.16764  
C -2.73701    -3.5594   -2.30571  -0.0145446  0.21602    0.690916 
N -3.56809    -4.64987  -2.75423  -1.05195    0.303405  -0.256923 
O -4.7542     -4.76035  -2.41515   1.56818    0.572089   0.184627 
O -3.04649    -5.40022  -3.55231   0.138992  -0.432071  -0.16256  
C -1.55826    -3.27938  -3.01651  -0.566482   0.658473   1.35974  
C -0.688232   -2.29104  -2.56775  -0.136603  -0.511561  -1.19362  
C  1.54989     0.8814    2.03501  -0.18521   -0.0145355  0.408912 
C  2.59629     1.63399   2.49649   0.396431   0.689461   0.856877 
H  6.07381     1.34887   1.80164   0.577156   0.662829   0.287767 
H  6.78746     3.11053   1.72533  -1.26495   -0.993035   0.221904 
H  5.81431     2.34883   0.424622  0.476073   0.237442   0.0889747
H  3.70546     4.21658   3.11944   0.603613   0.415536   0.108149 
H  5.50447     4.26593   3.32141   0.0589792 -0.0679012  0.0597936
H  4.71638     4.81671   1.80789   0.263099   0.78705   -0.287958 
H  3.96263     2.56496  -0.453857 -0.1962    -0.375538  -0.135723 
H  2.0688      1.22032  -1.26283  -0.0148742 -0.21246   -0.458889 
H -0.273207   -0.722874  0.998871 -0.620332  -0.16541    1.37253  
H  0.618893   -0.16456  -1.79323  -0.287628  -0.135752   0.256147 
H -2.39793    -1.286     0.138021 -0.158556   0.474464   0.597476 
H -4.02204    -3.06708  -0.696054  0.404623   0.261719   0.299059 
H -1.39188    -3.82754  -3.897     0.386908  -0.502655  -0.837294 
H  0.195625   -2.11272  -3.18891  -0.257396   0.0713562  0.435381 
H  0.87302     0.38948   2.73034   0.18197    0.187909  -0.0233038
H  2.69855     1.73885   3.59688   0.146317   0.08039   -0.872814 
36
Energy=-232.473777168 Properties=species:S:1:pos:R:3:forces:R:3
C -0.00244664  0.287267  5.36921  -0.567934   1.72054    0.957916 
N -0.793161   -0.466055  4.45458  -0.487212  -0.120107   1.8763   
C -2.15875    -0.691393  4.83832   0.723884  -1.92121    0.620646 
C -0.468804   -0.440138  3.16502   2.17453    0.42841   -3.64334  
C -0.106198    0.786983  2.50907  -0.625174  -1.32151    0.475767 
C  0.455183    0.775442  1.25756  -0.597747   0.136533  -0.272447 
C  0.689758   -0.412493  0.557589  0.101141  -0.688113   0.505231 
C  1.32428    -0.57934  -0.709067  0.486426   2.9293    -1.22662  
C  1.47888     0.461598 -1.57866  -0.361312  -0.0270705  0.985227 
C  2.26253     0.470782 -2.77322   0.799918  -0.771955  -0.91204  
C  2.84528    -0.686469 -3.38258   0.172218   0.844007  -0.181173 
C  3.64504    -0.635713 -4.51788  -0.359641   1.36001   -0.402937 
C  3.86126     0.633463 -5.10723  -0.956668  -0.37703    0.514999 
N  4.70041     0.776662 -6.27239   0.129254   0.458261  -1.61151  
O  4.28846     0.659558 -7.43456  -0.0122293 -0.180676   2.04936  
O  5.83827     1.11025  -6.01547   0.197006  -0.0913521  0.0974623
C  3.29308     1.78584  -4.53951   0.147373  -1.64884    0.202865 
C  2.51998     1.69018  -3.38699   0.138384   0.834049  -0.786235 
C  0.366926   -1.60541   1.19227  -0.0693569 -0.406229   0.165097 
C -0.189699   -1.62699   2.44287  -0.734518  -0.524929   0.83212  
H  0.452935    1.14116   4.82117   0.602266  -0.830608   0.589789 
H  0.688823   -0.276972  6.06689  -0.546439   0.367013  -1.21353  
H -0.740011    0.806974  6.01643   0.463407  -0.134515   0.304836 
H -2.05525    -1.59422   5.47773  -0.937731   0.36169    0.227519 
H -2.60568     0.128529  5.38379  -0.125581   0.22776    0.0293128
H -2.73699    -0.974807  3.97646  -0.294942   0.0956433 -0.292511 
H -0.390811    1.69839   3.02554   0.321893   0.0238042 -0.306769 
H  0.596251    1.71595   0.772876  0.338984   0.41783   -0.202216 
H  1.90213    -1.40914  -0.978402  0.0655733 -1.49625    0.191187 
H  1.0479      1.43156  -1.30098   0.0505152 -0.424884  -0.310373 
H  2.67416    -1.63032  -2.9344   -0.162449  -0.681577   0.251163 
H  4.05964    -1.4746   -5.07025  -0.198228  -0.0917149  0.610261 
H  3.46052     2.6946   -5.03908   0.0917582  1.03195   -0.281669 
H  2.08977     2.62757  -3.01949   0.122516  -0.49707    0.0478367
H  0.598832   -2.53326   0.673673 -0.147635   0.1128     0.200636 
H -0.415649   -2.62213   2.87984   0.0577504  0.886034  -0.0921648
36
Energy=-231.865200222 Properties=species:S:1:pos:R:3:forces:R:3
C  4.13651   3.78516     2.75795   -0.895382   1.01338     0.630722 
N  4.41703   3.33565     1.43519    0.462599   1.91228     0.0345499
C  5.70184   3.71865     0.918723   0.554766  -0.805981    1.19904  
C  3.84794   2.21462     1.00129   -2.54983   -3.19262    -0.55517  
C  3.65848   1.086       1.87185    0.737507   1.09987    -1.07837  
C  2.86343   0.0336335   1.49504    0.779758  -0.0734624  -0.194469 
C  2.21424  -0.00312173  0.25675   -2.09992    0.85116     1.76342  
C  1.02019  -0.900393    0.163496  -0.233888   0.509125   -2.20723  
C -0.295872 -0.724356   -0.153734   2.88033    1.59155    -0.070667 
C -1.10084  -1.70427    -0.827371  -1.21898   -1.19259    -0.563145 
C -0.80691  -2.48071    -1.99394   -0.467196   0.335499    0.749871 
C -1.71619  -3.34719    -2.58853   -1.12276   -0.013428    1.04367  
C -2.98702  -3.47859    -1.97809    0.651758   0.0811648   0.921794 
N -4.00197  -4.34493    -2.52846   -1.1624    -0.708395    0.208035 
O -4.55535  -5.25602    -1.89779    1.37137    1.51927    -0.328959 
O -4.34033  -4.03106    -3.65052    0.104341  -0.118736   -0.457217 
C -3.3009   -2.73913    -0.825801   1.22189   -0.368007   -0.966519 
C -2.36762  -1.86385    -0.279883  -1.19266   -0.463785    0.147065 
C  2.36964   1.09362    -0.581758  -0.484645  -0.338529   -0.361783 
C  3.15214   2.16118    -0.232009   0.992117   0.777916   -0.302468 
H  4.51424   4.83118     2.76215    0.188651  -0.744993    0.757943 
H  4.41687   3.15511     3.65651    0.252143   0.729193   -0.99785  
H  3.03951   3.9451      2.82114    0.267861  -0.428009    0.107522 
H  6.38482   3.00961     1.43394    0.630937   0.352714   -0.644299 
H  5.82322   3.67276    -0.154929  -0.278621  -0.0980705  -0.0349351
H  5.90255   4.6993      1.3131     0.333048   0.526969   -0.283752 
H  4.25161   1.08837     2.78102   -0.393134  -0.179227   -0.0184903
H  2.85185  -0.825662    2.12817   -0.387973  -0.373328    0.380022 
H  1.37203  -1.84503    -0.117377   0.370644  -1.85355     0.135246 
H -0.718584  0.283004   -0.0526603 -0.0863215 -0.499611    0.169597 
H  0.147689 -2.37606    -2.4398     0.755899   0.0913588  -0.263011 
H -1.53902  -4.01477    -3.42738    0.388097   0.514963    0.088623 
H -4.24637  -2.90267    -0.398262  -0.918811   0.00598413  0.560832 
H -2.67566  -1.34312     0.632686   0.32348   -0.0529158  -0.423836 
H  1.82219   1.09323    -1.52193    0.101438   0.118495    0.155325 
H  3.22144   2.99806    -0.958047   0.123886  -0.525661    0.698897 
36
Energy=-231.320816991 Properties=species:S:1:pos:R:3:forces:R:3
C  6.44812   0.293199  1.97591     1.39467    -0.453589   1.23447  
N  5.39271   1.24666   2.08995     0.403298    0.345777   0.167647 
C  5.74162   2.60015   2.42663     1.63004    -0.727262   0.12153  
C  4.31393   1.048     1.33789    -3.10623    -1.816     -2.24141  
C  4.42096   0.557163 -0.00940505 -0.306905    1.03476    1.21607  
C  3.31072   0.128068 -0.691167   -0.193632    0.207876  -0.324748 
C  2.03209   0.156514 -0.125056   -1.26572    -2.70266    1.49117  
C  0.851228 -0.752389 -0.422769   -0.739373    3.25404   -1.3479   
C -0.428073 -0.413358 -0.0879833   1.0857      1.22791    1.12434  
C -1.69912  -0.580034 -0.740961   -1.10864    -2.38126   -0.519604 
C -2.81017  -1.23198  -0.115912    0.092787    0.411311  -0.888191 
C -3.96063  -1.61053  -0.79727    -0.0333295   0.889566  -1.27726  
C -4.03298  -1.30143  -2.17716     1.38384    -0.195684  -0.0519504
N -5.14392  -1.68161  -3.01707    -1.16306    -1.56404   -0.0794633
O -5.12786  -2.71     -3.70714     0.766019    1.59219    0.981745 
O -6.13657  -0.994704 -2.89529     0.010377    0.292235  -0.103662 
C -2.96405  -0.651584 -2.81606    -0.511711   -0.492142   1.62363  
C -1.82064  -0.314335 -2.09911    -0.125293    0.359596  -0.881079 
C  1.92054   0.604814  1.18516     0.222108    0.606043   0.449717 
C  3.01041   1.03466   1.89348     0.379101    0.993794   0.776269 
H  7.37427   0.894815  2.10693     0.0846123  -0.826236  -0.804528 
H  6.47166  -0.475001  1.14387    -0.178793    1.38312    0.736035 
H  6.41936  -0.279779  2.92663    -0.00379694 -0.303103  -0.319733 
H  6.8146    2.61337   2.13816    -0.326466    1.05844    0.174357 
H  5.19022   3.38626   1.92908    -0.225574   -0.189843  -0.101421 
H  5.69784   2.6829    3.49841    -0.12092     0.534969   0.597698 
H  5.40341   0.640099 -0.463642   -0.29912    -0.259871  -0.137582 
H  3.43083  -0.115448 -1.72347    -0.0326547  -0.469852  -0.483888 
H  0.898608 -1.27051  -1.33069     0.464431   -1.17347   -1.02624  
H -0.573988  0.270963  0.757054    0.112332   -0.227072  -0.0183998
H -2.74554  -1.45535   0.917011    0.102908   -0.171362   0.751249 
H -4.86426  -2.04261  -0.375977    0.549055   -0.0642487  0.320015 
H -3.08808  -0.418466 -3.83277     0.164757    0.252476  -1.02932  
H -1.04198   0.21335  -2.65955    -0.119836   -0.292046   0.440221 
H  0.936109  0.576502  1.64746     0.582554    0.0666621  0.172925 
H  2.83547   1.37495   2.93555     0.432462   -0.201032  -0.742701 
36
Energy=-231.495562575 Properties=species:S:1:pos:R:3:forces:R:3
C  4.01342   -3.79714   3.03959    0.840316  -0.300757   1.67385   
N  4.35378   -3.17447   1.80237    0.555516  -1.63802    0.521799  
C  5.23199   -3.94805   0.969777   1.37919    1.16728    0.449716  
C  3.4478    -2.379     1.2409    -3.37421    2.68941   -0.718619  
C  2.04557   -2.6944    1.28402    1.65749    0.280798  -0.572032  
C  1.10471   -1.76428   0.921767  -0.383898   0.384937  -0.468715  
C  1.45443   -0.482329  0.485338   0.985843   1.68643    1.57902   
C  0.751722   0.836893  0.43214   -2.1092    -1.29381   -3.55623   
C  0.579798   1.3877   -0.805072   1.50202   -1.5974     0.218214  
C -0.421347   2.25082  -1.36189   -1.12658    2.74235    0.759673  
C -0.225715   3.66563  -1.46292   -0.87475   -0.51056   -0.130124  
C -1.23156    4.55622  -1.81819   -1.05302   -0.850479  -0.560263  
C -2.50462    4.01539  -2.12103    0.525105  -0.901933  -0.482956  
N -3.61716    4.85764  -2.49082   -1.21684    0.0674349 -0.385097  
O -4.35375    4.65018  -3.46471    1.64732   -0.319529   1.23984   
O -3.83164    5.7427   -1.68914    0.0820971  0.517157   0.0571845 
C -2.72438    2.63023  -2.04257    1.32727    1.14941   -0.0719413 
C -1.69404    1.77868  -1.65733   -0.642261  -0.409382  -0.284287  
C  2.80521   -0.158229  0.46416    0.653179  -0.315703  -0.279174  
C  3.7676    -1.06277   0.824612   1.28651   -0.653525  -0.194489  
H  4.76463   -4.61096   3.14077   -1.08567   -0.0892739  0.222597  
H  2.94478   -4.07745   3.28944    1.2467     0.0119027 -0.669722  
H  4.34248   -3.09168   3.83144   -0.461142  -0.0506352  0.00624211
H  6.22548   -3.59524   1.32071    0.179368  -0.804556  -0.507912  
H  5.12825   -5.01762   1.09147   -0.0860134 -0.201902  -0.109959  
H  5.12715   -3.63934  -0.0555013 -0.100275  -0.0973798 -0.441808  
H  1.80225   -3.72425   1.5261    -0.297905   0.34654    0.01255   
H  0.0895943 -2.08882   0.861843  -0.636567   0.0631288  0.215721  
H -0.0126925  1.10522   1.09448   -0.569857   0.144703   1.40732   
H  1.23118    1.04104  -1.61699    0.126643  -0.158898   0.282724  
H  0.73133    4.05796  -1.23676    0.713727   0.226      0.170866  
H -1.13722    5.62639  -1.98122    0.411685  -0.288554   0.348482  
H -3.67914    2.28391  -2.31073   -0.890377  -0.551072  -0.167028  
H -1.93449    0.710566 -1.6452     0.328731   0.383317   0.196524  
H  3.07784    0.85542   0.178134   0.150222  -0.299939   0.102832  
H  4.82362   -0.723241  0.781729  -0.690363  -0.527493   0.135208  
36
Energy=-232.334334902 Properties=species:S:1:pos:R:3:forces:R:3
C  2.6412     -5.25617   0.429172    1.44677     0.425589   1.18303  
N  1.29842    -4.79611   0.519456   -0.797626   -2.44204   -1.35488  
C  0.379007   -5.67635   1.18622     1.07787     0.0459077  0.987219 
C  1.02089    -3.49688   0.457732    0.362947    3.85487   -0.767033 
C  1.81916    -2.52704   1.15756    -0.969632   -1.1119    -0.575816 
C  1.68105    -1.18662   0.901168   -0.424867    0.119231   0.480315 
C  0.76086    -0.697879 -0.0318719  -0.361096   -0.551964  -0.407886 
C  0.559622    0.651827 -0.447156    1.77515     2.19779    1.916    
C  1.02304     1.70704   0.284565    1.87121    -1.0099     0.429069 
C  1.28245     3.05875  -0.162204   -0.702894    1.25929    0.220515 
C  2.37549     3.92799   0.153738   -0.915529   -0.192514  -0.116926 
C  2.38631     5.28598  -0.140978   -1.19532     0.0364111 -0.973419 
C  1.25996     5.81599  -0.815764    0.228319   -1.03966   -0.438003 
N  1.17707     7.21784  -1.14914    -0.485824    1.06036   -0.915429 
O  1.18999     7.65765  -2.30692     0.156739   -1.41817    1.50451  
O  0.995289    7.93027  -0.184038    0.243799    0.220606   0.270593 
C  0.177145    4.98593  -1.14986     1.5501     -0.0590527  0.464794 
C  0.198969    3.63672  -0.811781   -0.619448    0.955511  -0.981599 
C  0.00243092 -1.62751  -0.732342   -0.278296   -0.34366   -0.253784 
C  0.120968   -2.97197  -0.50281    -0.554779   -1.03473   -0.0257211
H  3.22289    -4.50892  -0.154027   -0.390412   -0.901786  -0.235078 
H  2.79077    -6.33911   0.132771   -0.495459    1.43224   -0.0832354
H  3.08866    -5.14627   1.43946     0.304099   -0.522234   0.0567226
H  0.666269   -5.54774   2.25186    -0.785667   -0.463867   0.155137 
H -0.674137   -5.4818    1.03587     0.0736537   0.219753  -0.176871 
H  0.657244   -6.67501   0.898559   -0.3276     -0.57703   -0.116066 
H  2.45104    -2.92001   1.94795     0.142167    0.350874  -0.249706 
H  2.21338    -0.507969  1.53001     0.416213    0.384698   0.083897 
H  0.259795    0.937853 -1.40805    -0.784603   -0.382601  -1.22565  
H  1.51304     1.49248   1.24245    -0.301315   -0.0297501 -0.191605 
H  3.2134      3.51954   0.655829    0.617638   -0.362991   0.363207 
H  3.20439     5.98593   0.00580006 -0.00289291 -0.56979    0.329434 
H -0.615512    5.42761  -1.67905    -0.93646     0.262916  -0.468401 
H -0.66891     3.04926  -1.12882     0.408763    0.123142   0.359469 
H -0.674615   -1.25439  -1.49785     0.0593083  -0.215351   0.15792  
H -0.520168   -3.64759  -1.10678     0.594961    0.279815   0.59528  
36
Energy=-231.385834192 Properties=species:S:1:pos:R:3:forces:R:3
C -0.834086 -2.34389    -4.64994  -0.428767   -1.58264     -0.842805  
N  0.389588 -1.64134    -4.43972  -0.112488    0.0138655   -0.870204  
C  1.07778  -1.14678    -5.60116  -1.17394    -0.950465    -0.891409  
C  0.517803 -0.96278    -3.30308  -0.357828    1.20668      4.00348   
C -0.589644 -0.246772   -2.72995   1.41471    -0.23323     -0.65934   
C -0.522428  0.244534   -1.45103  -0.00747175  0.424707     0.0182349 
C  0.615048  0.0886306  -0.652264  0.158242   -2.54188      2.40091   
C  0.680522  0.00724542  0.86458   1.15913     2.87957     -1.37252   
C  1.84551   0.154142    1.5609    1.483       0.242775    -1.28437   
C  2.16976   0.871452    2.77181  -0.691493   -1.24086      1.55562   
C  3.35264   0.677571    3.55498  -0.730478    0.351468     0.0741438 
C  3.51087   1.17544     4.84269  -1.09609     1.00038     -0.0546811 
C  2.44663   1.93742     5.38276   0.134488    0.260889    -1.07968   
N  2.51685   2.48045     6.71817  -0.342505    1.09467      0.947452  
O  2.6079    3.68946     6.97127  -0.0320963  -1.69717     -1.17444   
O  2.38187   1.64221     7.58485   0.252734   -0.250852     0.228728  
C  1.27813   2.15507     4.63421   1.53826    -0.498666    -0.255094  
C  1.15347   1.61527     3.3582   -0.690493    0.962078     0.827804  
C  1.68137  -0.623735   -1.18666   0.500989   -0.049591    -0.65776   
C  1.64262  -1.13082    -2.45775   0.753808   -0.0660619   -1.06291   
H -0.909787 -2.42372    -5.75662  -0.974564    0.175101     0.635236  
H -1.78693  -2.0566     -4.10908   1.24495     0.118697    -0.814108  
H -0.620943 -3.39589    -4.36562  -0.334036    0.160534     0.25586   
H  0.284948 -1.26298    -6.37095   0.906016    0.653483    -0.382511  
H  1.43901  -0.128324   -5.55832  -0.00157028  0.0695841    0.266135  
H  1.85759  -1.84946    -5.837     0.730665   -0.0499964   -0.327086  
H -1.41963  -0.0486623  -3.40098  -0.0263472   0.0238311    0.428325  
H -1.3248    0.865687   -1.11974  -0.50636     0.0967516    0.428322  
H -0.135527  0.43014     1.36482  -1.53758     0.000997581  0.524987  
H  2.78327  -0.106176    1.05444  -0.250919   -0.137919     0.11871   
H  4.14279   0.108464    3.13931   0.567975   -0.44863     -0.349249  
H  4.40124   1.12648     5.46364  -0.0659055  -0.421805    -0.49414   
H  0.536481  2.75545     5.07346  -0.897689    0.525203     0.273245  
H  0.225242  1.85025     2.82715   0.461461   -0.253974     0.143946  
H  2.54604  -0.794526   -0.54885  -0.238733   -0.199898    -0.555482  
H  2.53566  -1.68959    -2.80783  -0.809083    0.362378    -0.00334562
36
Energy=-231.619416806 Properties=species:S:1:pos:R:3:forces:R:3
C  5.90284  -2.1784     2.05682    0.284682  -1.16189     -1.78486  
N  5.23237  -0.97959    2.42358    2.1114    -0.320583     1.9013   
C  6.03924  -0.135908   3.26015   -1.14297   -0.435983     1.62994  
C  4.3023   -0.437102   1.64287   -2.71422    0.303852    -3.03521  
C  4.4607   -0.38628    0.21462   -0.10151    0.510922     1.47212  
C  3.40748  -0.0508455 -0.597633   0.357448   0.569092    -0.0270604
C  2.145     0.267407  -0.0867057 -1.79712   -2.97627     -0.513984 
C  0.893383  0.039525  -0.914223  -0.185854   2.17986      1.40465  
C -0.403101 -0.105806  -0.512176   1.93994    0.813078     2.15496  
C -1.55709   0.514925  -1.12172   -1.60825   -0.39669     -0.942554 
C -2.41464   1.55992   -0.649777   0.296532  -0.803254    -0.355925 
C -3.60639   1.91411   -1.27059    0.414502  -0.627474    -1.33006  
C -3.96198   1.21283   -2.44815    0.376021   0.268078     0.697352 
N -5.20847   1.48212   -3.12254   -0.32343    0.951885    -0.703864 
O -5.68614   2.62133   -3.21248    1.06056   -1.2791       0.762484 
O -5.71124   0.5206    -3.66542   -0.210557  -0.256435    -0.0599877
C -3.13518   0.190583  -2.94261   -0.0853016  1.05605      1.12339  
C -1.96351  -0.147473  -2.27324   -0.66581    0.0344926   -1.38943  
C  1.97377   0.196612   1.29016   -0.258678   0.204103     0.245881 
C  3.00393  -0.140073   2.12665    0.706328   0.340264     1.14284  
H  5.13857  -2.98628    2.06548    0.73589   -4.12895e-05  0.573621 
H  6.87313  -2.41055    2.59313   -1.57861    0.315474    -0.259503 
H  6.15176  -2.11997    0.976265   0.437747  -0.210997     0.201376 
H  5.78926  -0.529987   4.26855    0.83685    0.549892     0.155323 
H  7.1003   -0.204067   3.06248    0.150534   0.0898726   -0.126123 
H  5.67709   0.87611    3.21377    0.0935596  0.473057    -0.0761611
H  5.47139  -0.535749  -0.152219  -0.346754  -0.0775587   -0.26049  
H  3.611     0.084132  -1.63673   -0.130696  -0.22717     -0.62827  
H  0.972289  0.574508  -1.81009    0.239756   0.333407    -1.73414  
H -0.587821 -0.505778   0.4926     0.0229949  0.0835054   -0.229435 
H -2.13673   2.07907    0.230138   0.27042    0.355635     0.682209 
H -4.26657   2.73676   -1.00957    0.394359  -0.227891     0.402361 
H -3.43327  -0.271543  -3.83761   -0.207293  -0.64889     -0.831731 
H -1.35892  -0.935596  -2.73385   -0.133364   0.31543      0.427431 
H  0.979292  0.389636   1.68687    0.320586  -0.0681473    0.0723026
H  2.7828   -0.17586    3.2139     0.440306  -0.0295754   -0.76075  
36
Energy=-231.56870082 Properties=species:S:1:pos:R:3:forces:R:3
C  1.81129   0.166151   5.54064  -6.01297e-05 -0.688634   1.94871  
N  2.79819  -0.162697   4.56528   0.759012     1.48759    1.79635  
C  4.03602  -0.709402   5.0443   -0.369236    -1.0599    -1.02061  
C  2.37411  -0.413014   3.32983  -2.15077     -0.0044501 -3.46708  
C  1.20268  -1.21104    3.088     1.59007      0.393888   0.0853256
C  0.635007 -1.26574    1.84048   0.229353    -0.508722  -0.0515549
C  1.16495  -0.56847    0.750002 -1.89336      2.97055   -0.426588 
C  0.31463  -0.0851227 -0.415036  2.66602     -1.44121   -0.747828 
C  0.695147  0.74609   -1.4289    1.49625     -1.4186     2.18872  
C  0.339359  0.559052  -2.81225  -0.746678     0.534822  -1.87193  
C  0.826632 -0.371021  -3.78573  -0.466933     0.686404   0.468411 
C  0.463908 -0.339132  -5.12682  -1.06097      0.973809   0.127974 
C -0.460257  0.655339  -5.52911   0.843396     0.129964   0.389692 
N -0.847681  0.822969  -6.90874   0.0992237   -1.0698    -0.945098 
O -0.148071  0.395537  -7.83712  -0.375782     0.467548   1.65381  
O -1.94154   1.31516   -7.09106  -0.112614     0.37773   -0.0310629
C -0.965345  1.57462   -4.59482   0.887824    -1.27274   -0.0192245
C -0.553973  1.52086   -3.26703  -0.982601     0.512377  -0.928997 
C  2.28161   0.226006   0.977986  0.462672     0.0295801 -0.0575826
C  2.86781   0.305439   2.21264   1.17246     -0.0938126  0.561888 
H  1.09056  -0.679268   5.59233  -0.43626      0.970893  -0.0377182
H  1.35681   1.20365    5.54451   0.406999    -1.29059   -0.606645 
H  2.34859   0.0590715  6.50647  -0.440067     0.518484  -0.120361 
H  4.19922  -1.59443    4.39258   0.592319     0.361505   0.401721 
H  4.87896  -0.0328455  5.00826   0.181465     0.192849   0.0186048
H  3.84522  -1.07511    6.03795   0.447836    -0.155365   0.518386 
H  0.87004  -1.82276    3.92081  -0.282874     0.106107  -0.353031 
H -0.160212 -1.9621     1.69185  -0.658848    -0.0720117 -0.150472 
H -0.329    -0.841754  -0.744075 -1.44659     -0.898104  -0.15197  
H  1.4939    1.47062   -1.22711  -0.450888    -0.0347337 -0.298796 
H  1.51504  -1.11189   -3.47236   0.485328    -0.565917   0.326333 
H  0.738237 -1.05051   -5.90104   0.354494     0.0744913  0.497621 
H -1.67266   2.26823   -4.94417  -0.649911     0.83081   -0.218056 
H -1.01132   2.25321   -2.59373   0.391897    -0.360422  -0.112361 
H  2.66356   0.812788   0.145265  0.0932607   -0.112918   0.424525 
H  3.75544   0.964838   2.31066  -0.63544     -0.571451   0.208897 
36
Energy=-231.7263431 Properties=species:S:1:pos:R:3:forces:R:3
C  4.43804  -3.17753   -3.35365  -0.586066    0.702628  -1.4498   
N  4.0002   -3.32538   -2.00745   1.27804    -1.42085   -0.277386 
C  4.80154  -4.22492   -1.22287   0.00507799 -1.14848   -1.58945  
C  3.39807  -2.31837   -1.38119  -2.10109     3.50837    0.73492  
C  3.81764  -0.957102  -1.57739  -0.234719   -1.46725    0.682127 
C  3.05064   0.0865932 -1.12578  -0.00231939  0.361393   0.318779 
C  1.84335  -0.114834  -0.448978 -2.90451    -0.0598777 -1.51489  
C  0.611912  0.761772  -0.351278  2.17336     0.373811   2.56956  
C -0.161064  0.731869   0.773555  1.14502    -1.03957    1.45901  
C -0.754832  1.83343    1.50049  -1.66314     0.158945  -0.487417 
C -1.04134   1.93316    2.89982  -0.271076    0.155453  -0.756103 
C -1.8449    2.9244     3.45012   0.0520271   0.864874  -1.14666  
C -2.37728   3.89647    2.56891   0.704924    0.218551  -0.706286 
N -3.23041   4.9644     3.03373  -0.61778     0.559803  -0.42215  
O -3.25488   6.10047    2.54098   0.735088   -1.8038     0.225484 
O -4.01155   4.60993    3.89175  -0.222454    0.053681   0.694261 
C -2.10429   3.83226    1.19252   0.732088   -0.739176   1.18316  
C -1.31516   2.80646    0.682456 -0.57098     1.64353   -0.378618 
C  1.41563  -1.42532   -0.276435  0.258807   -0.830189   0.307245 
C  2.15609  -2.48787   -0.720304  0.447462   -1.23527    0.345562 
H  4.06925  -4.09651   -3.85996   0.997139    0.228654  -0.038794 
H  5.51609  -2.89834   -3.56061  -0.926163   -0.643902   0.365852 
H  3.81643  -2.39388   -3.8358    0.380138   -0.086191   0.299184 
H  5.28826  -4.80912   -2.0331    0.25588    -0.108431   0.958913 
H  5.53434  -3.76734   -0.572341  0.121669    0.219386   0.14255  
H  4.14576  -4.89512   -0.695356 -0.10746    -0.260447   0.613836 
H  4.80388  -0.826789  -2.01186  -0.315363    0.270762  -0.0465652
H  3.46508   1.06782   -1.19508  -0.0470161   0.616565  -0.25185  
H  0.655957  1.71717   -0.775889  0.259916    1.05859   -1.10808  
H -0.142265 -0.178204   1.386     0.145098    0.215855  -0.121801 
H -0.635274  1.20211    3.54919   0.343907   -0.573884   0.45313  
H -2.04659   3.10045    4.50324   0.190573   -0.554946  -0.198968 
H -2.49881   4.59916    0.592808 -0.39775     0.650099  -0.755309 
H -1.12542   2.83866   -0.395411 -0.127523   -0.262379   0.484052 
H  0.450719 -1.58393    0.200433  0.333389   -0.27094   -0.301949 
H  1.74201  -3.50273   -0.544534  0.535803    0.644628  -0.285543 
36
Energy=-233.987114906 Properties=species:S:1:pos:R:3:forces:R:3
C -3.92625   0.20271  -2.60333   -0.305317    0.0246583   0.315648  
N -2.7139   -0.517222 -2.90927   -0.208875    0.236804    0.0902212 
C -2.65505  -1.19016  -4.18665    0.424956   -0.0866142   0.223526  
C -1.64192  -0.473148 -2.06488    0.408325   -0.427592    0.116665  
C -1.43293   0.61343  -1.18274   -0.0222482  -0.237      -0.405031  
C -0.312669  0.690777 -0.394627   0.0498651  -0.40408    -0.110426  
C  0.660872 -0.315413 -0.410617   0.199903   -0.0661102   0.233807  
C  1.91119  -0.276719  0.326075  -0.765132   -0.0277087  -0.10333   
C  2.26376   0.633503  1.25005    0.70579    -0.132617    0.22528   
C  3.53698   0.646751  1.95617   -0.0481565  -0.183668    0.0556964 
C  4.51462  -0.356041  1.82377    0.00214182  0.224059    0.00304539
C  5.71764  -0.304938  2.4862    -0.121181    0.156872    0.470795  
C  5.97704   0.735194  3.38383    0.0254389  -0.139477    0.281668  
N  7.18528   0.746383  4.18888   -0.818541    0.836038   -0.396226  
O  7.89509  -0.22492   4.14432    0.444584   -0.510535    0.0355465 
O  7.40135   1.75035   4.84888   -0.0160826  -0.34697    -0.112656  
C  5.00462   1.70325   3.58982   -0.0575435   0.477209   -0.0133797 
C  3.82706   1.66317   2.8678    -0.135746    0.599034    0.345139  
C  0.391646 -1.42216  -1.21347    0.446828   -1.00381    -0.805434  
C -0.700827 -1.54184  -2.04267   -0.263625    1.75449     0.755806  
H -4.78873  -0.419859 -2.88892    0.205435    0.17578     0.0162846 
H -3.99642   1.16035  -3.14229    0.0224726  -0.136899    0.0725947 
H -4.01307   0.403292 -1.51124    0.163588   -0.192306   -0.758125  
H -1.61238  -1.36501  -4.46111   -0.0110785   0.0874932   0.0641513 
H -3.13678  -2.17011  -4.14767   -0.268741    0.0462797  -0.102001  
H -3.08344  -0.566891 -4.97393   -0.218587   -0.0630387   0.140726  
H -2.11098   1.45476  -1.19643   -0.0455304  -0.122118    0.0307882 
H -0.172238  1.53776   0.236173   0.0344601   0.44806     0.212698  
H  2.54794  -1.11406   0.0963407  0.233505   -0.00377289 -0.00819851
H  1.59301   1.431     1.51744   -0.0806339   0.142658   -0.0348129 
H  4.29703  -1.1897    1.19721    0.0701031  -0.38026    -0.33052   
H  6.44801  -1.08558   2.41471    0.161831   -0.230416   -0.213026  
H  5.18645   2.50833   4.30244   -0.0328271  -0.29388    -0.197655  
H  3.10355   2.45697   3.04908    0.0824785  -0.224473   -0.115755  
H  1.09185  -2.26542  -1.29554   -0.0614858   0.486047    0.404726  
H -0.810578 -2.40679  -2.64102   -0.200374   -0.48213    -0.388237  
36
Energy=-232.15868095 Properties=species:S:1:pos:R:3:forces:R:3
C  7.05058    -0.977126  0.638427  -0.21448    -0.677009   0.244903  
N  6.08994    -0.306966 -0.204337   0.339246    0.213417  -0.363548  
C  6.58276     0.318024 -1.41107    0.351556    0.429434   0.435122  
C  4.75136    -0.353147  0.0605134 -0.535212    0.291896   0.0180793 
C  4.17196    -1.4218    0.784932   0.322265    0.573336  -0.324714  
C  2.8163     -1.50366   0.97879   -1.32671     0.311422  -0.35145   
C  1.94909    -0.519327  0.489422  -1.81166     2.52967   -2.68987   
C  0.456904   -0.324628 -0.0171584  1.58768    -2.44697    3.1113    
C -0.381391    0.72215  -0.106875   0.477329   -0.578143  -0.159039  
C -1.83193     0.610221 -0.0344409 -0.430636   -0.113929  -0.529831  
C -2.57847    -0.517256 -0.42225    0.329692    0.270221   0.270396  
C -3.94451    -0.579696 -0.285508  -0.485884    0.623208  -0.00215718
C -4.65034     0.52993   0.189296   0.42565     0.0246593 -0.222289  
N -6.10149     0.534223  0.238092  -0.0686549   0.18051   -0.739774  
O -6.63547     0.217591  1.26953   -0.0815079  -0.0830163  0.263013  
O -6.67952     0.871752 -0.782789   0.353636   -0.191141   0.525928  
C -3.95017     1.68269   0.514975  -0.26832     0.0952781  0.317165  
C -2.57133     1.70117   0.425389   0.153645    0.566201   0.0910637 
C  2.54583     0.572731 -0.137672   1.2855      1.29016   -0.745418  
C  3.89514     0.695299 -0.382082   0.0443197  -1.57227    0.987259  
H  6.8418     -0.713481  1.68721    0.113837   -0.0697556 -0.21174   
H  8.09374    -0.705414  0.413786  -0.578167    0.0283286 -0.126902  
H  6.9452     -2.08236   0.550229   0.283481    0.443194   0.00202115
H  7.3874      1.00218  -1.13263    0.156192    0.150138  -0.0513569 
H  7.01553    -0.408859 -2.10261   -0.224265   -0.126227  -0.0706449 
H  5.8151      0.92264  -1.89783    0.142297   -0.440551  -0.0256791 
H  4.78837    -2.24845   1.10815   -0.0335866   0.175208   0.139973  
H  2.41056    -2.33759   1.50314   -0.204236   -0.550404   0.218422  
H  0.0851157  -1.33054   0.0791584 -1.00258    -0.227983  -0.175789  
H -0.00174768  1.7161   -0.266106  -0.00544818  0.281339   0.45997   
H -2.0572     -1.34092  -0.852099   0.200437   -0.469012  -0.149111  
H -4.51816    -1.42296  -0.61381    0.0463551  -0.381159  -0.0485491 
H -4.49093     2.56172   0.866999   0.193443   -0.251326  -0.125475  
H -2.06514     2.62197   0.712335  -0.016842   -0.256544  -0.0915786 
H  1.95331     1.39846  -0.556238   0.168342   -0.547705   0.388194  
H  4.25865     1.54733  -0.892084   0.313285    0.505519  -0.267892  
36
Energy=-233.006381571 Properties=species:S:1:pos:R:3:forces:R:3
C  2.6675     2.44872    5.14861  -0.503959  -0.486498    0.21812   
N  3.35716    2.03685    3.94986   0.466041   0.147852    0.267884  
C  4.7953     2.18142    3.93016  -0.135091   0.659158   -0.104322  
C  2.69918    1.4301     2.91884  -0.173368  -0.131005   -0.666717  
C  1.50548    0.698587   3.12494   0.79782    0.366684    0.024991  
C  0.892584   0.0244316  2.09929  -0.0349639 -0.353264   -1.44233   
C  1.40838    0.0518255  0.797879  1.31227    0.785845   -1.31857   
C  1.20229   -0.558253  -0.573574 -2.28209   -0.466985    1.58502   
C  0.255627  -0.139012  -1.43066   0.691657  -0.421605   -0.0699561 
C -0.220842  -0.92446   -2.56138   0.0902683 -0.00867777 -0.72848   
C  0.552336  -1.83207   -3.30794  -0.217138   0.11217     0.370477  
C  0.0257866 -2.57924   -4.33418  -0.419643   0.294526   -0.376131  
C -1.30722   -2.39993   -4.71608   0.0928836  0.186825   -0.162189  
N -1.85397   -3.08175   -5.8755   -0.527012   0.181735    0.925938  
O -1.07904   -3.47339   -6.70938   0.338667  -0.213274   -0.382278  
O -3.06613   -3.22061   -5.91599   0.453331   0.137152   -0.0511674 
C -2.0781    -1.46155   -4.045    -0.434145  -0.12814     0.1763    
C -1.54354   -0.765166  -2.97782  -0.523904   0.360646    0.0486766 
C  2.52944    0.854306   0.594941  1.3656     0.621481    0.00786151
C  3.19948    1.53088    1.58927  -1.30911   -0.702246    1.21993   
H  1.71809    2.92646    4.85977   0.23816   -0.0649805   0.126458  
H  3.24157    3.161      5.76144  -0.0249995 -0.345573   -0.468127  
H  2.41288    1.56514    5.77701   0.178257   0.44149    -0.0579567 
H  5.02946    3.24817    3.91432   0.209819   0.234073    0.0139635 
H  5.25762    1.77307    4.83204  -0.0904715 -0.256045   -0.0908291 
H  5.23592    1.75299    3.02788  -0.141765  -0.212464    0.358699  
H  1.11595    0.576646   4.12553  -0.0283357  0.150612   -0.105193  
H  0.0114463 -0.541279   2.2957   -0.45222   -0.352001    0.125491  
H  1.69059   -1.50913   -0.703038  0.0572989 -0.178825   -0.105808  
H -0.181179   0.838903  -1.32913  -0.356089  -0.016549    0.342747  
H  1.58704   -1.92332   -3.07138   0.510081  -0.15733     0.126266  
H  0.621401  -3.24381   -4.92709   0.269392  -0.229747   -0.00562589
H -3.11311   -1.29763   -4.34653   0.339468  -0.059819    0.0493178 
H -2.19433   -0.054925  -2.46942   0.25079   -0.121831   -0.0473177 
H  3.01032    0.943779  -0.389369 -0.516729  -0.193826    0.23583   
H  4.06144    2.09424    1.34876   0.509225   0.420438   -0.0409772 
36
Energy=-232.063624082 Properties=species:S:1:pos:R:3:forces:R:3
C  6.87811   1.22493    1.45901    0.235082  -0.806064   0.182601  
N  5.92471   1.28373    0.377259   0.733801  -0.282348   0.160856  
C  6.43889   1.60852   -0.933903  -0.332201   0.716386   0.0919418 
C  4.61461   0.948733   0.565695  -0.560022   0.232255  -0.121386  
C  4.21526   0.0453145  1.57903   -0.0220146  0.48767   -0.448895  
C  2.90808  -0.349201   1.7122    -1.04461   -0.132329  -0.431292  
C  1.90764   0.144876   0.86635   -1.63838   -0.0606586 -4.18847   
C  0.559652 -0.436833   0.239232   1.51786    0.298999   4.11328   
C -0.369495 -0.15709   -0.6908     0.637648   0.341638   0.372133  
C -1.76994  -0.553935  -0.641044  -0.0368268 -0.930284   0.0821729 
C -2.38987  -1.02874    0.529072   0.138957   0.197303  -0.29905   
C -3.7108   -1.40649    0.562344  -0.393424  -0.318595  -0.609435  
C -4.47066  -1.3937    -0.611267   0.481323  -0.14073   -0.0617858 
N -5.82885  -1.90625   -0.638943  -0.372238   0.916375   0.271789  
O -5.97591  -3.10106   -0.644833   0.0403777 -0.298145  -0.00405782
O -6.73016  -1.08291   -0.636427   0.488844  -0.413815  -0.103897  
C -3.86917  -0.996785  -1.79695   -0.344722   0.260474  -0.153009  
C -2.55656  -0.564788  -1.79406    0.130521   0.267503  -0.543014  
C  2.30346   1.10506   -0.0628015  0.799718   1.21349   -1.13763   
C  3.60202   1.51875   -0.2577     0.300657  -1.01672    1.43809   
H  6.42494   0.646772   2.27962    0.44747    0.447959  -0.188199  
H  7.16725   2.21301    1.84962   -0.151079  -0.11409   -0.284807  
H  7.79986   0.683881   1.14584   -0.458883   0.340321   0.141292  
H  6.16501   2.63919   -1.17004    0.0734267  0.259566  -0.206491  
H  7.53029   1.56175   -0.957088  -0.234738  -0.258627   0.0826183 
H  5.99691   0.983316  -1.71209    0.127583  -0.183968   0.148337  
H  4.96123  -0.428739   2.20078   -0.210479   0.0475072  0.0635918 
H  2.64693  -1.05405    2.46719   -0.0761991 -0.533579   0.350267  
H  0.334996 -1.07236    1.07887   -1.1818    -0.849565  -0.0891027 
H -0.117767  0.427023  -1.55848    0.0831588  0.265715  -0.14799   
H -1.79971  -1.11015    1.41224    0.165875   0.056872   0.485366  
H -4.17451  -1.80239    1.44336    0.0259677  0.0365661  0.385782  
H -4.44516  -1.00185   -2.72282    0.210841  -0.0169707  0.268345  
H -2.13523  -0.24308   -2.74559    0.0105709 -0.0678157  0.252095  
H  1.59469   1.55496   -0.772273   0.074878  -0.377108   0.567678  
H  3.81613   2.23263   -1.00784    0.333071   0.414814  -0.439729  
36
Energy=-231.962660857 Properties=species:S:1:pos:R:3:forces:R:3
C  4.74436  -0.212776   4.78563   0.341054    0.125766     0.498009 
N  3.65445   0.547679   4.2236    0.574423   -0.213058     0.164705 
C  3.21191   1.72223    4.93965  -0.104046    0.00886356  -0.311025 
C  3.12162   0.200276   3.01551  -0.692347   -0.0687525   -0.319026 
C  3.87509  -0.498126   2.04237  -0.505127    0.359877     0.395925 
C  3.36086  -0.773873   0.800746 -0.878733    0.275178    -1.02969  
C  2.05817  -0.397973   0.451237 -3.31993     2.43875     -0.53809  
C  1.19451   0.0120967 -0.818901  2.66194    -3.1001       0.151432 
C -0.116646  0.0529551 -1.11169   0.0692609   0.948608     0.597899 
C -0.747211  0.0257931 -2.43707   0.650491   -0.473603    -0.696698 
C -1.80233   0.791872  -2.96505   0.564352   -0.209704     0.699941 
C -2.29388   0.594743  -4.23319   0.0567791  -0.746241    -0.436883 
C -1.79163  -0.443681  -5.02333  -0.0203281   0.000832872  0.509661 
N -2.36847  -0.747414  -6.32072  -0.473053   -0.50262      0.272482 
O -1.97485  -0.127844  -7.27489   0.0926445   0.21559     -0.197367 
O -3.21548  -1.62607   -6.34859   0.493175    0.454438     0.0734388
C -0.798187 -1.26215   -4.5053    0.123871   -0.151426    -0.425264 
C -0.27852  -1.00714   -3.25052   0.384413   -0.379264    -0.375507 
C  1.29926   0.203252   1.4535   -0.630351    0.733952     1.63683  
C  1.77033   0.526646   2.70605   1.54324    -0.807668    -0.527314 
H  5.41671   0.488798   5.30407   0.00404859 -0.301655    -0.135912 
H  5.32698  -0.750727   4.02167  -0.332269    0.258235     0.48286  
H  4.38893  -0.947778   5.54318   0.066489    0.289717    -0.398881 
H  3.17146   2.57309    4.25596  -0.0307175   0.0609105   -0.142681 
H  2.20509   1.59931    5.34595   0.101513   -0.0699876    0.292587 
H  3.92735   1.98515    5.7212   -0.223223   -0.235592     0.0167769
H  4.91238  -0.733577   2.2331   -0.177496   -0.138073    -0.126406 
H  3.96621  -1.27508    0.081476  0.425069   -0.201007    -0.423076 
H  1.93504  -0.110587  -1.59086  -0.254614    0.291663    -1.0868   
H -0.844523  0.23888   -0.341596 -0.168865   -0.190318     0.409492 
H -2.24021   1.53859   -2.3441   -0.206343    0.505433     0.243171 
H -3.12113   1.15277   -4.62334  -0.139175    0.369509     0.0546102
H -0.412394 -2.08811   -5.10363  -0.137413    0.222378     0.203161 
H  0.514554 -1.6643    -2.8961   -0.224354    0.238011     0.0109642
H  0.265826  0.535289   1.28062   0.606374   -0.351577    -0.0850603
H  1.1312    1.00982    3.39615  -0.240748    0.342935     0.541727 
36
Energy=-232.067459099 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73609  -2.0452    0.674779   0.498212  -0.438083   -0.324453 
N  5.94314  -1.20839  -0.193202   0.048575   0.0919961   0.327455 
C  6.55093  -0.657875 -1.38372    0.611821  -0.131108    0.431828 
C  4.61626  -1.00913   0.0593231 -0.54119    0.568881    0.0114895
C  3.84237  -1.95826   0.768365   0.368352   0.500078   -0.383536 
C  2.49288  -1.79037   0.949412  -1.25125    0.560488   -0.366315 
C  1.82701  -0.659318  0.461777  -1.27183    2.92835    -2.47878  
C  0.404296 -0.175331 -0.0448925  0.666383  -2.55328     3.11331  
C -0.222079  1.01351  -0.0739858  0.327521   0.697751   -0.739459 
C -1.66008   1.30838  -0.141809  -0.244227  -1.23639     0.331485 
C -2.33335   2.46661  -0.570905   0.779506  -0.450946    0.0715244
C -3.69898   2.59805  -0.490519  -0.487465  -0.442194    0.499189 
C -4.46447   1.58707   0.0984387  0.39413    0.0930138   0.232163 
N -5.89155   1.7437    0.315491  -0.0989275  0.044176   -1.06124  
O -6.26551   1.99715   1.43136   -0.0155509 -0.0693994   0.333986 
O -6.61298   1.62477  -0.662072   0.357708   0.0853236   0.452946 
C -3.82308   0.461426  0.59514   -0.267674  -0.312037    0.0256455
C -2.45568   0.325499  0.449206  -0.551943  -0.58833     0.201881 
C  2.62124   0.308869 -0.149572   1.47576    1.04253    -0.716668 
C  3.97252   0.182549 -0.380836  -0.175592  -1.59556     0.876293 
H  6.89693  -3.00478   0.158667   0.156213  -0.106417    0.288838 
H  6.25069  -2.24891   1.64192    0.135995   0.33071    -0.483183 
H  7.74016  -1.6037    0.868024  -0.649169  -0.0655956  -0.118127 
H  7.5916   -0.988132 -1.41486   -0.0322753 -0.00855421  0.0153218
H  6.08123  -1.01686  -2.30262   -0.238306   0.142181    0.12109  
H  6.57192   0.433005 -1.34713   -0.121562   0.019783   -0.172369 
H  4.29253  -2.88682   1.08914   -0.0300834  0.134109    0.099905 
H  1.93499  -2.53927   1.46217   -0.301784  -0.503979    0.222577 
H -0.150431 -1.09769  -0.0150794 -0.906561  -0.0728529  -0.374927 
H  0.339309  1.9265   -0.167288   0.453667   0.234574    0.30927  
H -1.75165   3.27208  -0.95528    0.248825   0.445805   -0.32064  
H -4.20954   3.4934   -0.783127   0.0624209  0.280684   -0.268639 
H -4.40649  -0.324908  1.07508    0.181587   0.25497    -0.104032 
H -2.00084  -0.585397  0.83629   -0.0903786  0.338205   -0.104479 
H  2.19539   1.23287  -0.565488   0.0629886 -0.577776    0.382773 
H  4.49208   0.956903 -0.879455   0.44611    0.35889    -0.332126 
36
Energy=-233.228510249 Properties=species:S:1:pos:R:3:forces:R:3
C  5.70911  -2.48069      2.68544   0.394371   -0.371335    0.158845 
N  4.39011  -2.92999      2.3109   -0.0635933   0.0864262   0.100098 
C  3.98183  -4.26942      2.66939   0.418767    0.0689188   0.224098 
C  3.51472  -2.07501      1.70528  -0.4992      0.177299   -0.559646 
C  3.59857  -0.673681     1.88347  -0.115611   -0.780294    0.0443991
C  2.66863   0.174527     1.33771  -0.959358    0.0961293  -0.809273 
C  1.60971  -0.308183     0.559169 -0.505933   -1.33335    -0.775614 
C  0.41876   0.237022    -0.151868  1.2641      1.89412     0.571321 
C  0.531866  1.1485      -1.13317  -0.703615   -0.332888    0.177379 
C -0.58552   1.92245     -1.65673  -0.375682    0.0538467  -0.51621  
C -1.92925   1.50617     -1.6558    0.359942    0.152126    0.195633 
C -2.94788   2.30168     -2.12296   0.125898    0.346771   -0.567822 
C -2.65814   3.54701     -2.68872   0.0544834  -0.151333   -0.213925 
N -3.69712   4.35265     -3.30481   0.669096    0.423502    0.709305 
O -4.60394   3.77468     -3.84599  -0.42131    -0.264385   -0.185126 
O -3.583     5.56494     -3.21786   0.0422761  -0.475004   -0.152893 
C -1.33514   3.95751     -2.7683    0.0794624   0.462377    0.171763 
C -0.333979  3.16634     -2.23793   0.439318    0.378953   -0.221158 
C  1.59795  -1.68023      0.315666 -0.281626   -1.44517     0.172709 
C  2.48828  -2.58005      0.856989  0.77879     1.5425      0.829527 
H  6.16395  -3.24749      3.3321   -0.109982    0.316907   -0.16961  
H  5.6905   -1.52821      3.23762   0.0289796  -0.371322   -0.137361 
H  6.37231  -2.3634       1.79841  -0.421509    0.0102403   0.368502 
H  4.23777  -4.44139      3.71723   0.0135216  -0.0217018   0.166629 
H  2.90364  -4.42323      2.58145   0.288731    0.167433   -0.187632 
H  4.53805  -5.0075       2.08832  -0.172433   -0.164853   -0.192669 
H  4.34613  -0.259913     2.54509  -0.0366604   0.00655577 -0.202088 
H  2.7448    1.22199      1.51667   0.00692116  0.56221     0.141804 
H -0.537741  0.000242629  0.282181 -0.0846872  -0.0801873   0.0327917
H  1.48185   1.3323      -1.60346   0.24122     0.248834    0.237162 
H -2.15207   0.529741    -1.29269  -0.201244   -0.438023    0.243732 
H -3.96681   1.97211     -2.15649  -0.25277    -0.196724    0.158231 
H -1.09414   4.91755     -3.22577  -0.105944   -0.303632    0.118822 
H  0.6865    3.54117     -2.3055   -0.192477   -0.196842    0.0572438
H  0.809872 -2.158       -0.283313  0.211528    0.582767    0.104122 
H  2.38665  -3.6102       0.641034  0.0862332  -0.650884   -0.0930898
36
Energy=-231.889299251 Properties=species:S:1:pos:R:3:forces:R:3
C  3.81071    4.5537   -2.86151   0.245537    0.364576  -0.388439  
N  2.96228    3.40529  -3.06963   0.586345    0.275924  -0.0224276 
C  2.67417    3.02204  -4.43278  -0.176515   -0.312418   0.281192  
C  2.52341    2.66983  -2.00634  -0.609578   -0.312559   0.254911  
C  3.24128    2.62058  -0.787844 -0.495905    0.0371185 -0.496545  
C  2.83837    1.8173    0.248737 -0.630964   -0.934318   0.387393  
C  1.68439    1.02991   0.154914 -1.63927    -3.51935   -2.13498   
C  1.25073   -0.397926  0.721221  1.02353     3.00304    2.09201   
C  0.333619  -1.36654   0.556181  0.320826    1.43047   -0.884585  
C -0.206928  -2.31864   1.52518   0.843464   -0.604831   1.44016   
C -1.10317   -1.95855   2.54792   0.37537     0.0332546 -0.607494  
C -1.51908   -2.84703   3.51037   0.230911   -0.750937   0.159143  
C -0.994687  -4.14284   3.53805   0.220756    0.302823  -0.0198262 
N -1.32785   -5.06313   4.61054   0.795006    0.0390212 -0.0363729 
O -2.49027   -5.31467   4.79695  -0.411871    0.0530826  0.110595  
O -0.393704  -5.52474   5.24656  -0.408581    0.178576  -0.40086   
C -0.0554268 -4.50818   2.58438  -0.0866251  -0.433507  -0.00730444
C  0.30247   -3.61651   1.59121   0.225479   -0.288006  -0.41495   
C  0.93903    1.16397  -1.01488  -0.743412    0.292232  -1.55673   
C  1.30774    1.93332  -2.0954    1.30648     0.571375   1.12359   
H  4.46413    4.65917  -3.74183  -0.0540177   0.071426   0.332684  
H  4.44639    4.45622  -1.9677   -0.321004    0.112158  -0.489302  
H  3.22039    5.49424  -2.77589   0.190785   -0.463244   0.0317559 
H  2.6696     1.93279  -4.5138   -0.00571614 -0.0822876  0.088889  
H  1.68624    3.3635   -4.751     0.0573124   0.248783  -0.175516  
H  3.45532    3.38057  -5.10588  -0.202152    0.175436   0.0980448 
H  4.18306    3.14277  -0.697532 -0.191648   -0.0175065  0.171842  
H  3.41901    1.7815    1.14125   0.456784   -0.116617   0.436065  
H  1.7764    -0.280262  1.65352  -0.123791   -1.17137    1.06625   
H -0.140198  -1.51566  -0.398116 -0.205291    0.26209   -0.490973  
H -1.45313   -0.952793  2.57766  -0.239306    0.501777   0.01025   
H -2.17299   -2.56463   4.31075  -0.297109    0.23399    0.0619206 
H  0.376364  -5.50921   2.6074   -0.0971339   0.327599   0.0276575 
H  1.02751   -3.95678   0.852983 -0.154203    0.206707   0.126666  
H  0.0173859  0.590143 -1.18637   0.459914    0.160135   0.463115  
H  0.694271   1.95326  -2.95648  -0.244395    0.125357  -0.637837  
36
Energy=-232.311669133 Properties=species:S:1:pos:R:3:forces:R:3
C -1.69826   -4.97725  -1.23344   -0.00396911 -0.44818    0.750845   
N -1.93929   -3.56544  -1.05637   -0.56131    -0.417907   0.0553039  
C -3.29987   -3.11954  -0.856859  -0.120623   -0.507441  -0.409525   
C -0.905708  -2.67539  -0.99636    0.397914    0.626026  -0.23823    
C  0.38301   -3.05926  -0.555523  -0.620463    0.153361  -0.400404   
C  1.39602   -2.14393  -0.421061   0.0840976   0.829614  -0.132107   
C  1.2054    -0.793621 -0.738522  -1.75814     1.60589    2.69334    
C  1.95612    0.385802 -0.0438871  0.953876   -1.50164   -1.8149     
C  1.89174    1.39058   0.84651   -0.354655   -1.96491   -0.659157   
C  2.95218    2.37308   1.04469    0.599257    0.764147  -0.00922566 
C  4.29105    2.12358   1.39696   -0.612043   -0.170108  -0.339294   
C  5.22404    3.12676   1.50571   -0.13899     0.686917   0.128052   
C  4.83957    4.45987   1.33281   -0.0859077  -0.0780574  0.275767   
N  5.77761    5.54461   1.55979   -0.918108    0.0944258  0.0160563  
O  6.93759    5.34596   1.30631    0.503689   -0.130384  -0.000638877
O  5.31645    6.59083   1.98755    0.179975   -0.424322  -0.216513   
C  3.51084    4.74517   1.0531    -0.104357    0.339656  -0.14601    
C  2.60352    3.71576   0.889831  -0.417178    0.39394   -0.0150575  
C -0.0405251 -0.452268 -1.2611    -0.965307    0.849766  -0.181911   
C -1.09976   -1.32164  -1.39379    1.37806    -1.37909    0.465914   
H -0.827825  -5.24894  -0.615728  -0.355966   -0.27872   -0.303378   
H -1.48645   -5.2629   -2.27556   -0.101757    0.234794   0.156034   
H -2.56089   -5.58009  -0.868885   0.54017     0.463857  -0.27861    
H -3.95303   -3.99305  -0.915423   0.0117973   0.0726259 -0.0114547  
H -3.45859   -2.67584   0.128946   0.187094    0.233751  -0.0886352  
H -3.61402   -2.44248  -1.65354   -0.0642867   0.171029   0.135378   
H  0.556064  -4.07098  -0.217508   0.128712    0.116008  -0.162837   
H  2.34578   -2.46182  -0.0578566  0.449398   -0.157091   0.372465   
H  2.81778    0.254962 -0.67618    1.36796     1.08418    0.272097   
H  1.05476    1.4757    1.51706   -0.37683     0.186509  -0.0490941  
H  4.57741    1.11797   1.60107    0.20216    -0.527925   0.00683305 
H  6.23495    2.94256   1.80919    0.276488   -0.233651  -0.0255889  
H  3.19413    5.78202   0.936198   0.130586   -0.312377   0.0647375  
H  1.57678    3.98918   0.650081   0.210236   -0.19267    0.0302568  
H -0.290487   0.580643 -1.54168    0.533446   -0.274497   0.260549   
H -2.02125   -0.968584 -1.77379   -0.575032    0.0924792 -0.201054   
36
Energy=-232.796439949 Properties=species:S:1:pos:R:3:forces:R:3
C  4.00871    4.87941   -1.67018    0.672967     0.293662    0.0157337 
N  3.82691    3.55074   -2.20321   -0.160641     0.417066   -0.300947  
C  4.46975    3.24891   -3.46165   -0.308931    -0.392953    0.134135  
C  3.13615    2.6071    -1.4986    -0.51529     -0.587264   -0.0405185 
C  3.04937    2.64734   -0.0867374  0.26095      0.013408   -0.850606  
C  2.42227    1.65325    0.620816  -0.770846    -1.26364    -0.00809796
C  1.81859    0.567824  -0.0256149 -0.674591    -0.880582   -1.66762   
C  1.14255   -0.759275   0.257764  -0.100111     1.31084     2.54926   
C -0.145444  -0.866554   0.626679  -1.08183      0.00730277 -0.302556  
C -0.88723   -1.99825    1.20147    1.27068     -0.761047    0.163619  
C -2.22353   -2.06361    1.63615    0.553397     0.399087   -0.490998  
C -2.74205   -3.17212    2.26148    0.480067    -0.376946    0.478293  
C -1.91505   -4.26185    2.5504     0.0482556    0.230815    0.182477  
N -2.40134   -5.39163    3.32191    0.366137    -0.249438   -0.92095   
O -3.12265   -5.15935    4.25733   -0.340803     0.124969    0.324398  
O -2.05343   -6.50315    2.95624   -6.74228e-05  0.497143    0.229132  
C -0.574695  -4.20054    2.19706    0.220489    -0.467346   -0.270654  
C -0.0901583 -3.10008    1.51605    0.335089    -0.804291    0.192672  
C  1.83107    0.594323  -1.41884    0.371256    -0.0260817  -1.44077   
C  2.46594    1.55063   -2.17898    0.52064      0.820684    1.64953   
H  4.91303    4.86554   -1.04166   -0.04783      0.357747    0.068625  
H  3.16315    5.22162   -1.05342    0.189001    -0.311827   -0.343795  
H  4.18218    5.62506   -2.4791    -0.238315    -0.616498    0.384806  
H  4.47588    2.16819   -3.61992    0.017427     0.0603466   0.118637  
H  3.92755    3.68531   -4.30393    0.136645     0.237527   -0.0692143 
H  5.51384    3.56763   -3.45206   -0.0813004    0.24409    -0.0142183 
H  3.57207    3.41769    0.462018  -0.149866     0.0224807  -0.0792403 
H  2.40137    1.6996     1.68497    0.0382086    0.00666413  0.584276  
H  1.83235   -1.57435    0.396237   0.127732    -0.118373   -0.113973  
H -0.840824  -0.0703724  0.426768   0.199645     0.754044    0.0813968 
H -2.84298   -1.21022    1.48483   -0.423907     0.400363   -0.164327  
H -3.74905   -3.20968    2.62547   -0.331935     0.128138   -0.074702  
H  0.085281  -5.0353     2.43506   -0.227203     0.23575    -0.0304857 
H  0.96391   -3.10769    1.2416    -0.386294    -0.00412803  0.126303  
H  1.38425   -0.210092  -2.01999   -0.00847841   0.200184    0.565692  
H  2.44911    1.47592   -3.23365    0.0396495    0.0981041  -0.665302  
36
Energy=-233.162354487 Properties=species:S:1:pos:R:3:forces:R:3
C -4.93231   1.25832   -4.17635   0.484429    1.40409    -1.18805   
N -5.04214   1.20217   -2.74967  -1.69292     1.19414    -2.04987   
C -6.35287   0.671546  -2.51812  -1.13077     0.100566    1.06292   
C -3.98486   0.8048    -2.00337   0.585218   -0.289047    1.17234   
C -2.93733   1.67778   -1.64793  -0.0974751  -0.580465   -0.521109  
C -1.93111   1.22348   -0.833562 -0.0534539   0.72162    -0.249094  
C -1.88067  -0.0625517 -0.303185 -1.36341     0.298117   -0.495168  
C -0.874161 -0.512831   0.558659  0.386812   -1.51965     0.894008  
C  0.266337  0.106765   0.861003 -0.123875    0.929982   -0.363779  
C  1.28778  -0.321566   1.72963   0.796809   -0.847507    0.481624  
C  1.41935  -1.66328    2.13271   0.242853    0.296644    0.476567  
C  2.4978   -2.01988    2.90883  -0.00583096 -0.895573    0.288547  
C  3.46766  -1.08825    3.30534   0.128224   -0.351192   -0.0459532 
N  4.62158  -1.50086    4.06119  -0.607954   -0.839735    0.385662  
O  4.64225  -2.6783     4.40956   0.195519    0.531478   -0.200783  
O  5.47105  -0.686096   4.35861  -0.133573    0.0541224  -0.233692  
C  3.34322   0.23986    2.92629  -0.248808   -0.116382   -0.706347  
C  2.28212   0.588555   2.11809  -0.14352     0.551177    0.0140107 
C -2.97385  -0.881269  -0.585722 -1.01469    -0.233443   -0.662771  
C -4.02251  -0.442372  -1.40288   1.04884    -1.28617     0.696003  
H -5.38603   0.407693  -4.69351   0.186289   -0.236135    0.158759  
H -3.89034   1.30251   -4.45127   0.414537    0.152243   -0.275063  
H -5.4505    2.16623   -4.59902   0.461172   -0.561813    0.466618  
H -6.99294   0.672869  -3.42705   0.5219      0.00819931  0.805009  
H -6.21879  -0.312259  -2.12046  -0.804697   -0.851659   -0.0978378 
H -6.87147   1.22955   -1.71897   0.10243     0.116726   -0.283995  
H -2.8773    2.67047   -2.06347  -0.17601     0.0230291  -0.00970083
H -1.19639   1.95041   -0.561623  0.474988    0.133041    0.118613  
H -1.06401  -1.4951     1.01244   0.0511668   0.345141   -0.168762  
H  0.458794  1.07599    0.442068 -0.0731585   0.383451   -0.23501   
H  0.685629 -2.42203    1.88802   0.147149    0.248783   -0.123303  
H  2.55809  -3.08313    3.19206   0.345101    0.715245    0.0386127 
H  4.13087   0.930759   3.14367   0.113857    0.247554    0.26278   
H  2.16095   1.61992    1.77556   0.194692   -0.321557    0.178943  
H -3.02195  -1.8979    -0.202523  0.104209    0.212696   -0.00482526
H -4.81964  -1.15016   -1.67545   0.683956    0.262282    0.414106  
36
Energy=-230.858776256 Properties=species:S:1:pos:R:3:forces:R:3
C  2.85974  -3.76091  -1.99516     1.36804    0.187602   0.0789904
N  1.438    -3.70146  -1.83303     1.46082   -1.91448   -0.376163 
C  1.09767  -4.86776  -1.07293    -0.678981  -0.600794   0.0374287
C  0.833682 -2.51841  -1.57245    -1.15418    1.07362    0.205341 
C  0.534601 -1.5817   -2.58184     0.567549  -0.300558   0.889265 
C -0.138967 -0.43244  -2.25385    -0.725117   1.23285   -0.0790866
C -0.577403 -0.12795  -0.968249   -1.11723   -2.24042    4.34252  
C -1.40215   0.801748 -0.0766763   0.590143   3.02355   -4.75844  
C -2.25872   0.960257  0.931884    0.524189  -2.88019   -1.54391  
C -3.17541   2.04312   1.11991    -0.0887359  1.8838     1.06882  
C -4.5573    2.16092   0.882279    1.04363   -0.305738  -0.104601 
C -5.2158    3.27916   1.3389     -0.812043   0.465219   0.109439 
C -4.55193   4.29945   2.03463    -0.0132847 -0.300302  -0.517839 
N -5.26683   5.44263   2.54046    -1.26358    0.0161173  0.456442 
O -6.12483   5.18504   3.38048     0.577391   0.189204  -0.530902 
O -5.04629   6.55591   2.10932     0.334895  -0.561089   0.111597 
C -3.18775   4.20245   2.2641     -0.297511  -0.316435   0.120023 
C -2.53622   3.06449   1.83838     0.236499   0.303002  -0.164971 
C -0.358945 -1.10944  -0.00174547  1.59574   -2.66445   -0.0881841
C  0.313933 -2.29835  -0.307984   -0.132811   0.807504   1.32603  
H  3.36581  -2.80187  -1.85021    -0.23904    0.145048  -0.143188 
H  3.1044   -4.12499  -2.98047     0.271965  -0.231222  -0.415037 
H  3.32349  -4.45272  -1.23504    -0.29099    0.574604  -0.717238 
H  1.78941  -5.06237  -0.224712   -0.536578   0.0571185 -0.210913 
H  0.085127 -4.75015  -0.749042   -0.665283  -0.135934   0.546954 
H  1.0819   -5.75629  -1.72807     0.370056   0.264582   0.0867625
H  0.889495 -1.72026  -3.59009    -0.0418259 -0.0978567  0.0265724
H -0.37857   0.209764 -3.07382    -0.113012   0.598869  -0.288996 
H -1.23551   1.65282  -0.751009   -1.14039    1.3321     0.576987 
H -2.4183    0.145365  1.61191    -0.224127  -0.548346   0.297438 
H -5.11909   1.42376   0.321099    0.256994  -0.0433038  0.143471 
H -6.29759   3.32001   1.13294     0.63107    0.302956   0.288907 
H -2.699     4.92959   2.87841     0.228673   0.330359  -0.0164793
H -1.46582   2.93648   2.02165    -0.427663   0.195544   0.0508751
H -0.678953 -0.959207  1.02671     0.154408  -0.199287  -0.338497 
H  0.546395 -3.00481   0.502909   -0.249674   0.356746  -0.469419 
36
Energy=-232.667998264 Properties=species:S:1:pos:R:3:forces:R:3
C  3.52105  -1.9103   -2.56855   0.395717  -1.34592   -0.757705   
N  3.32215  -0.917242 -1.55607   2.6918    -1.29808   -0.952648   
C  4.26248   0.117002 -1.87123   0.693188   1.34449    0.671443   
C  2.06848  -0.619118 -1.14115  -0.932806   0.632127   0.817024   
C  1.37892  -1.39922  -0.191585  0.0464814  0.15137   -0.777773   
C  0.136639 -0.9997    0.231714  0.25497   -0.582913   0.259561   
C -0.497669  0.160223 -0.204123  1.39485   -0.14598   -0.603482   
C -1.77997   0.557006  0.198645 -1.12816    1.66003    0.471133   
C -2.7413   -0.193707  0.735601  0.67034   -1.41439    0.467619   
C -4.00047   0.147139  1.27167  -1.16719    1.32762   -0.335777   
C -4.35212   1.50296   1.4061   -0.404999  -0.327465   0.369251   
C -5.63374   1.82054   1.79233  -0.382128   0.811957   0.174309   
C -6.59678   0.835112  2.05167   0.576695   0.685548  -0.440598   
N -7.93956   1.23052   2.39076  -0.832973  -0.376558   1.04695    
O -8.21877   1.20772   3.58645   0.281058   0.129598  -0.885591   
O -8.73508   1.48192   1.50881   0.562411   0.0563231  0.131036   
C -6.25997  -0.505116  1.93593   0.109286   0.380092  -0.417492   
C -4.98633  -0.821184  1.51328   0.650931  -0.461749   0.143625   
C  0.239301  0.969436 -1.06855   0.939979   0.160711  -0.651373   
C  1.51475   0.595716 -1.50858  -1.53494    0.807706  -0.201865   
H  2.82334  -1.83337  -3.40769  -0.271791   0.0891812 -0.0277695  
H  3.42361  -2.89482  -2.13904  -0.0861428 -0.573887   0.0372404  
H  4.54517  -1.82442  -3.03251  -1.08539   -0.481291   0.676114   
H  4.99241  -0.178873 -2.65576  -0.615112   0.573784   0.738099   
H  3.69076   0.975239 -2.15506   0.447796   0.893793  -0.662534   
H  4.81851   0.434466 -0.971794 -0.0079192 -0.289623  -0.0986278  
H  1.78017  -2.33911   0.150947  0.1618     0.0601517 -0.000472314
H -0.308307 -1.60795   0.989502 -0.461541  -0.197546   0.242196   
H -1.97004   1.63257   0.080912 -0.026741  -0.372861  -0.127915   
H -2.56466  -1.24299   0.876148  0.405033  -0.55432   -0.254613   
H -3.64389   2.30865   1.25384  -0.0793618 -0.29453   -0.0553699  
H -5.86003   2.89574   1.87651  -0.243744  -0.701257   0.0538931  
H -7.01738  -1.25421   2.03685  -0.119981  -0.274481   0.230491   
H -4.6875   -1.86513   1.38438  -0.273208   0.312679   0.0421289  
H -0.175399  1.89974  -1.44967  -0.0185995 -0.190248   0.137958   
H  2.02352   1.21662  -2.26111  -0.609611  -0.19406    0.541529   
36
Energy=-232.654957731 Properties=species:S:1:pos:R:3:forces:R:3
C -5.51759   2.39836    2.7354     0.0913727  0.800964    1.42609  
N -5.37401   1.04281    2.29661   -2.02359    1.28028     2.04571  
C -6.65399   0.709774   1.7453    -0.859212  -1.16225    -0.263745 
C -4.2281    0.644606   1.69574    0.952441  -0.966303   -0.651619 
C -3.07727   0.281799   2.42354   -0.544478   0.493227   -0.460479 
C -1.97295  -0.175723   1.75033    0.394394  -0.033142    0.275952 
C -1.91373  -0.331137   0.36828   -1.28101    1.32444     0.205349 
C -0.771984 -0.590962  -0.447487   0.696256  -2.00121    -0.426285 
C  0.44573  -0.053364  -0.512354  -1.44416    0.617522    0.915475 
C  1.54741  -0.549457  -1.23731    1.23669   -0.372872   -1.22998  
C  1.46487  -1.18337   -2.49083    0.205158  -0.0440335   0.592227 
C  2.62841  -1.55299   -3.12497    0.217199  -0.612687   -0.710525 
C  3.8896   -1.31383   -2.56109   -0.666343  -0.594594   -0.179313 
N  5.08818  -1.69152   -3.26514    0.579119   0.701728   -0.757748 
O  5.82451  -0.750656  -3.54934   -0.26234   -0.619039    0.362431 
O  5.2937   -2.84224   -3.59302   -0.411414   0.347209    0.316196 
C  3.985    -0.701935  -1.32031   -0.351396   0.424729   -0.414802 
C  2.82005  -0.298992  -0.702896  -0.121748   0.127655    0.436242 
C -3.09251  -0.0602713 -0.326201  -1.09063    0.278968    0.104533 
C -4.24      0.395744   0.333619   0.936682  -0.150509   -1.26616  
H -5.87588   3.08172    1.95982    0.113831  -0.0148436  -0.319146 
H -4.56677   2.76224    3.09148    0.34701    0.254078    0.229549 
H -6.2685    2.48774    3.57182    0.755185  -0.282371   -0.544784 
H -7.45516   1.42398    2.03491    0.696069  -0.595608   -0.26512  
H -6.52505   0.656334   0.684879  -0.900052   0.21424    -0.79409  
H -6.96222  -0.307821   2.04269    0.0645978  0.253151    0.203048 
H -3.027     0.426633   3.49042   -0.155045  -0.0499057   0.0153834
H -1.15397  -0.481591   2.36507    0.64073   -0.0178608   0.0375179
H -0.952703 -1.52711   -0.993177   0.305816   0.267621   -0.29288  
H  0.64502   0.850525   0.0309797  0.011974   0.251829    0.455739 
H  0.520038 -1.4267    -2.96201    0.0826005  0.25548     0.187996 
H  2.50954  -2.03973   -4.10646    0.464383   0.248036    0.542731 
H  4.94517  -0.430123  -0.934055   0.267806  -0.117927    0.249387 
H  2.85203   0.209887   0.264445   0.156854  -0.182588   -0.364155 
H -3.13854  -0.165953  -1.4076     0.132276   0.00535185  0.209861 
H -5.11904   0.685183  -0.26151    0.762965  -0.328768    0.129417 
36
Energy=-231.578644035 Properties=species:S:1:pos:R:3:forces:R:3
C -6.84519  -0.28222    -0.890775   0.111613  -0.285548    1.56759  
N -5.78109   0.0357149  -1.79524   -2.18728   -0.511989   -1.02459  
C -6.15897   1.25149    -2.45466    0.699029   1.06255     0.0230106
C -4.49078  -0.165056   -1.43816    1.65066   -0.277705   -0.0996322
C -3.87202  -1.42897    -1.51165   -0.330031   0.852452    0.310567 
C -2.54188  -1.5453     -1.19659    0.928113  -0.459702    0.0847372
C -1.73511  -0.474879   -0.821045  -1.1728     2.45725     2.02738  
C -0.41474  -0.239979   -0.179525   2.10214   -2.77241    -1.69421  
C  0.191558  0.00528427  0.981636  -2.80605    0.343569    0.384015 
C  1.51125  -0.00737306  1.54301    2.30338   -0.555686   -1.90394  
C  2.13078  -1.25123     1.76431    0.0219173  0.57181     0.195128 
C  3.49028  -1.28743     1.97174    0.660032  -0.599628    0.607224 
C  4.27353  -0.124561    1.96564   -0.500963  -0.604864    0.486282 
N  5.69866  -0.201306    2.16052    0.89189   -0.200929   -0.914534 
O  6.36114   0.146609    1.18675   -0.346288   0.0141977   0.713569 
O  6.17414  -0.637726    3.1888    -0.584175   0.171067   -0.288351 
C  3.67398   1.10918     1.76198   -0.096057  -0.451203   -0.293981 
C  2.31749   1.14035     1.51769   -0.802086   0.300558    0.187291 
C -2.33915   0.781941   -0.847935  -1.66694    0.584566   -0.317283 
C -3.69112   0.93503    -1.17775    0.987766   0.659545    0.492316 
H -6.77492  -1.27543    -0.437481   0.280456  -0.00716854 -0.265844 
H -7.79351  -0.210813   -1.39953   -0.292789  -0.130269   -0.0591122
H -6.8534    0.435042   -0.0207611 -0.126849  -0.287017   -0.469832 
H -5.65538   1.43842    -3.42795   -0.221563  -0.37449     0.684279 
H -7.22262   1.19916    -2.55418   -0.5212     0.163027   -0.738107 
H -5.98081   2.11631    -1.79187   -0.0293195  0.206138   -0.275218 
H -4.44329  -2.31388    -1.74037   -0.0410723  0.0758997  -0.0948095
H -2.12333  -2.52056    -1.32253    0.407544  -0.488722    0.284227 
H  0.205915 -0.554547   -1.02961    1.11504    0.184991    0.367253 
H -0.402175  0.294348    1.82772   -1.27416    0.120663    0.356452 
H  1.57557  -2.18024     1.81524   -0.0712791  0.271847   -0.231566 
H  3.9274   -2.28596     2.13367    0.0997338  0.743943   -0.0553922
H  4.28072   1.98452     1.65886    0.10932    0.309479    0.174778 
H  1.80969   2.0898      1.32688    0.322541  -0.278202   -0.0236299
H -1.77918   1.67475    -0.579573  -0.0829738 -0.237245   -0.0305508
H -4.15112   1.93135    -1.09765    0.462706  -0.570772   -0.165525 
36
Energy=-232.407162601 Properties=species:S:1:pos:R:3:forces:R:3
C -5.68223   3.28317    1.11836    0.712708   1.26477    2.10203   
N -5.60959   1.86585    0.926689  -2.49881    1.3306     0.622348  
C -6.75114   1.56658    0.113715  -0.707753  -0.811146  -0.343787  
C -4.42091   1.26405    0.686705   1.00024   -1.04036   -0.0818892 
C -3.52428   0.919236   1.71767   -0.307285   0.500169  -0.61946   
C -2.36722   0.251121   1.40639    0.165606   0.0435223  0.463015  
C -2.01719  -0.138737   0.116732  -1.21297    1.07507    0.163573  
C -0.772913 -0.672731  -0.303903   0.960078  -2.13777   -0.357014  
C  0.479736 -0.361772   0.0280936  0.416936   2.37041   -0.0637103 
C  1.76225  -0.811126  -0.478333  -0.283392  -1.85293    0.472178  
C  3.02329  -0.187838  -0.513809  -0.952962  -0.0821933 -0.0711701 
C  4.14104  -0.963663  -0.717006   0.787151   0.0805273 -0.319681  
C  4.05978  -2.35314   -0.885864   0.0684675  0.848193   0.398918  
N  5.26661  -3.12642   -1.02549    0.57055   -0.573096  -1.03422   
O  5.81202  -3.08269   -2.12493   -0.331326   0.187054   0.881112  
O  5.64024  -3.82504   -0.105581  -0.309882   0.38008   -0.126289  
C  2.82224  -2.97858   -0.866379   0.149957   0.19803    0.444735  
C  1.70663  -2.20506   -0.626      0.0852477 -0.423737  -0.631132  
C -2.96062   0.12415   -0.876256  -0.935629   0.312606  -0.233803  
C -4.15649   0.792702  -0.588191   1.07636   -0.311666  -1.06999   
H -6.64067   3.73205    0.841285   0.200501  -0.352002   0.0894286 
H -4.9082    3.75493    0.533916   0.390853   0.537631  -0.194217  
H -5.53151   3.563      2.20022    0.0872483 -0.19885   -0.762598  
H -7.01994   2.38524   -0.588702   0.16928   -0.689503   0.109128  
H -6.54402   0.649344  -0.395956  -0.229551  -0.572264  -0.658974  
H -7.62598   1.34374    0.749276   0.189277   0.390649   0.00251434
H -3.69856   1.23533    2.73327   -0.163751  -0.0286995 -0.0217613 
H -1.75747  -0.0248191  2.23961    0.591908  -0.0875565  0.191686  
H -0.938717 -1.58009   -0.900575   0.223111   0.445864  -0.387848  
H  0.657837  0.510488   0.627581  -0.4203     0.606078   0.466398  
H  3.14819   0.884716  -0.424631  -0.21418   -0.14639    0.137824  
H  5.10425  -0.428463  -0.729778  -0.408347  -0.627051  -0.046851  
H  2.76592  -4.04673   -0.896103  -0.0542955 -0.320183  -0.204317  
H  0.714459 -2.66215   -0.577187   0.622187  -0.0415166  0.0224113 
H -2.77372  -0.156377  -1.91022    0.076821   0.013718   0.230587  
H -4.83082   1.06159   -1.41502    0.485952  -0.288046   0.430834  
36
Energy=-233.186317697 Properties=species:S:1:pos:R:3:forces:R:3
C -4.69406   -3.4975    -2.94489   -0.766649   -0.37496     2.31222  
N -3.33001   -3.09838   -3.12187   -0.736166   -2.56183    -0.831393 
C -3.1765    -3.00575   -4.54366    1.43086     0.446707   -0.593104 
C -2.75387   -2.197     -2.29224    0.983416    0.628223    0.502201 
C -2.2279    -2.55286   -1.03429   -0.629512    0.380128   -0.257895 
C -1.59865   -1.59924   -0.274876  -0.0549426  -0.718649    0.217088 
C -1.41943   -0.278613  -0.676816  -0.53128    -0.892991   -1.17002  
C -0.762835   0.690039   0.0910916  1.11922     1.9172      0.10713  
C -0.424088   0.611478   1.37761   -0.165492   -1.70562     0.780022 
C  0.295949   1.45197    2.26074    0.386263    2.03748    -0.490391 
C  1.24432    2.3343     1.71113    0.163852    0.185256    0.601502 
C  1.80415    3.29489    2.52133    0.704342    0.484266   -0.401512 
C  1.4553     3.42117    3.87341    0.720043    0.394253   -0.801049 
N  2.05032    4.46926    4.66267   -0.846316   -0.116987    0.73628  
O  1.79468    4.41583    5.86265    0.373909    0.144462   -0.406017 
O  2.67768    5.36636    4.13779    0.00401815 -0.419562   -0.15497  
C  0.531929   2.54981    4.43124   -0.295354    0.00203769 -0.52738  
C -0.0554524  1.61156    3.60944   -0.168705   -0.818969    0.0697924
C -1.85924    0.0315076 -1.96351   -0.578765   -0.265948   -0.910622 
C -2.49345   -0.922868  -2.76787    0.183001    1.53509     0.244688 
H -4.90084   -4.54943   -3.16296    0.374626    0.0219439  -0.179379 
H -5.32315   -2.89249   -3.5785    -0.586131    0.291645   -0.182108 
H -5.02123   -3.35199   -1.87566    0.338315   -0.00938832 -0.868345 
H -3.39533   -3.95534   -5.07867    0.0370436   0.60108     0.624477 
H -3.81992   -2.20992   -4.85457   -0.785666    0.394645   -1.06555  
H -2.16124   -2.6702    -4.81862   -0.128972   -0.414385    0.187683 
H -2.37611   -3.54112   -0.630414   0.00996306 -0.0809389  -0.157194 
H -1.17838   -1.94719    0.644089   0.136858    0.0809658   0.504393 
H -0.506711   1.60818   -0.455011  -0.166555   -0.192462    0.237751 
H -0.649049  -0.286354   1.92096   -0.658232   -0.649095   -0.0173888
H  1.58063    2.26528    0.68348   -0.266308   -0.110882    0.156559 
H  2.53599    3.96448    2.04131   -0.362242   -0.174376    0.675161 
H  0.191725   2.70605    5.43366    0.0593414  -0.104364    0.337596 
H -0.807115   0.921859   4.00319    0.210444    0.345875   -0.0167256
H -1.74889    1.03718   -2.36243    0.0491942  -0.158879    0.168379 
H -2.90691   -0.613104  -3.73934    0.442578   -0.120973    0.568121 
36
Energy=-232.528574716 Properties=species:S:1:pos:R:3:forces:R:3
C -6.94679   -0.440717   -0.945163    0.469033   0.676947  -2.1129   
N -6.05148    0.0309299   0.0682996  -1.89579    0.965285   0.192162 
C -6.66776   -0.305684    1.31844     0.3965    -0.80231    0.770999 
C -4.71134   -0.100868   -0.0708216   1.38664    0.252526   0.0493889
C -3.93536    0.801692   -0.825134   -0.347699  -0.878821  -0.137756 
C -2.57321    0.644217   -0.867626    0.113242   0.609987  -0.116773 
C -1.88413   -0.354504   -0.185384   -1.1963     0.533463   1.67159  
C -0.483272  -0.430628    0.0392749   1.77183   -1.29614   -1.28826  
C  0.423028   0.546285    0.0217919   0.102452   2.69316   -0.987735 
C  1.84594    0.693097   -0.251463    0.16578   -2.30845    1.64136  
C  2.68564    1.73607     0.181059   -0.476398  -0.280928  -0.486098 
C  4.04269    1.51645     0.233615    0.586354   0.523908   0.0718217
C  4.61027    0.286227   -0.12718    -0.169062   0.87657    0.502367 
N  6.0329     0.102135    0.00330915  0.605999  -0.787601  -0.721015 
O  6.62872   -0.173431   -1.03458    -0.397181   0.240331   0.658131 
O  6.55326    0.140039    1.09952    -0.381717   0.348677  -0.222398 
C  3.79563   -0.745865   -0.56785    -0.102864   0.193777   0.181285 
C  2.43307   -0.536537   -0.584965    0.262595  -0.310856  -0.606069 
C -2.65721   -1.17797     0.632805   -1.26465   -0.567571   0.113599 
C -4.04781   -1.03423     0.707657    1.12937   -1.13114    0.0857482
H -7.95002   -0.00544708 -0.91451     0.207933   0.150268   0.372435 
H -7.04174   -1.51153    -0.858083   -0.185662  -0.702469  -0.182495 
H -6.55664   -0.200852   -1.97555    -0.145116  -0.245073   0.929002 
H -6.05525   -0.0952502   2.22198    -0.358256   0.0872763 -0.773613 
H -7.59913    0.220038    1.33091    -0.528692   0.582208   0.427191 
H -6.94768   -1.37367     1.3212      0.133447  -0.104969   0.328849 
H -4.40081    1.56662    -1.42511    -0.124983   0.0137522  0.0827889
H -2.04095    1.39203    -1.41504     0.502504   0.147416  -0.31792  
H -0.123685  -1.46861     0.0287955  -0.0108157  0.229472   0.258023 
H  0.0894963  1.56599     0.0517262  -1.11895    0.523415   0.175641 
H  2.31109    2.71928     0.439799   -0.157678  -0.248469   0.0686397
H  4.65528    2.36239     0.585008   -0.0622755 -0.712442  -0.23123  
H  4.21475   -1.71362    -0.748911    0.1424    -0.24249   -0.270789 
H  1.75329   -1.33249    -0.901321    0.481322   0.220411   0.171516 
H -2.199     -1.97755     1.21023     0.0298659  0.2376    -0.0847873
H -4.62946   -1.76217     1.29286     0.436839   0.513265  -0.212705 
36
Energy=-233.084043075 Properties=species:S:1:pos:R:3:forces:R:3
C -6.70867   1.37555   -0.452699  -0.580267   1.61209   -0.13042  
N -5.99312   0.650367   0.553659  -2.67675    1.18211   -0.103412 
C -6.88593  -0.403027   0.936396  -0.435427  -0.819056   1.06248  
C -4.66715   0.420317   0.406675   1.24801   -0.455781   0.369625 
C -3.69016   1.38004    0.73855   -0.394286  -0.327756  -0.612849 
C -2.36236   1.05376    0.626458  -0.122244   0.596836   0.180889 
C -1.89994  -0.194371   0.218951  -1.59263    0.0816717  0.160038 
C -0.546752 -0.522988   0.0522183  1.16264   -1.43143    0.14422  
C  0.484051  0.297105  -0.150119  -1.10384    0.399631  -0.106914 
C  1.83753  -0.0756764 -0.278471   1.48157   -0.297519  -0.311861 
C  2.30991  -1.20467   -0.972875   0.064907   0.192338   0.571025 
C  3.66782  -1.39958   -1.07611    0.412871  -0.688981  -0.45241  
C  4.59098  -0.50661   -0.513838   0.0394372 -0.215969  -0.119062 
N  6.00805  -0.69771   -0.682889  -0.0912183 -0.978285  -0.588721 
O  6.33817  -1.3947    -1.6386    -0.0410202  0.402681   0.452128 
O  6.78781  -0.224302   0.118206  -0.35188    0.203822  -0.0901867
C  4.13908   0.602954   0.184524  -0.485252   0.0898219 -0.386263 
C  2.77896   0.816729   0.255644  -0.06779    0.331532   0.310099 
C -2.87854  -1.16104   -0.0114671 -1.11329   -0.295023  -0.0463525
C -4.24127  -0.862756   0.107017   1.36357   -0.888671  -0.724672 
H -7.04682   0.758273  -1.29025    0.209392  -0.231267  -0.126602 
H -6.0803    2.15961   -0.844666   0.159139   0.421776  -0.212744 
H -7.64695   1.84487   -0.0393922  0.93587   -0.280013  -0.11944  
H -7.85682  -0.372293   0.395775   0.795384  -0.154929   0.402612 
H -6.36463  -1.32336    0.777617  -0.49099   -0.941682  -0.0454906
H -7.08416  -0.375884   2.02217   -0.0984776  0.264535  -0.216425 
H -3.96931   2.38555    1.00826   -0.145782  -0.0499407  0.088522 
H -1.67527   1.8089     0.942443   0.512959   0.236049  -0.0410018
H -0.339016 -1.59629    0.160281   0.0386225  0.313843  -0.212991 
H  0.300974  1.351     -0.23802   -0.133847   0.401229   0.141031 
H  1.64741  -1.94863   -1.39897   -0.0540464  0.307503   0.0604305
H  3.98586  -2.29447   -1.63503    0.223401   0.645996   0.392877 
H  4.83878   1.33584    0.528448   0.213237   0.0916203  0.317082 
H  2.38137   1.69307    0.774954   0.29751   -0.249748  -0.190477 
H -2.60551  -2.16667   -0.322695   0.0635027  0.222565   0.0698646
H -4.98177  -1.62706   -0.172564   0.757029   0.308399   0.115369 
36
Energy=-232.741253684 Properties=species:S:1:pos:R:3:forces:R:3
C -0.663797    3.87446  -4.12612   -0.373363    1.86944     0.972114 
N -1.47342     2.69425  -4.07689   -0.682109    1.165      -1.85767  
C -1.37591     2.09792  -5.3772     0.497826   -1.2244     -0.319701 
C -1.47107     1.90382  -2.97783   -0.475634   -0.91821     1.04502  
C -2.2529      2.18586  -1.83988    0.726167   -0.00821082 -0.379307 
C -2.2514      1.30476  -0.788348  -0.286719    0.386374    0.260474 
C -1.53226     0.112979 -0.773365   0.326156    1.02717    -1.12069  
C -1.3569     -0.754778  0.331895  -0.929463   -1.99198     0.747356 
C -1.16796    -0.50036   1.62635    1.67531     1.70668     0.757449 
C -0.855518   -1.34409   2.76581   -1.68155    -1.01765    -0.448925 
C -0.297881   -1.03667   4.0206    -0.069246    0.0155997  -0.746102 
C -0.452151   -1.93328   5.05252    0.50889     0.0568168   0.611996 
C -1.14955    -3.13878   4.89071    0.777596    0.52743     0.652388 
N -1.30565    -4.02849   6.01299   -1.06682    -0.224156   -0.299235 
O -2.13352    -4.9196    5.84354    0.519756    0.133972    0.263038 
O -0.712504   -3.83708   7.05483    0.128638    0.140943   -0.421979 
C -1.69272    -3.46039   3.65597   -0.21551     0.43241    -0.104231 
C -1.56915    -2.54452   2.63294    0.157379   -0.905179    0.0578623
C -0.842238   -0.196843 -1.94514    0.196111    0.20906    -0.994351 
C -0.834854    0.675493 -3.04014    0.719521   -1.10944     0.669252 
H -0.347526    4.16848  -5.13131   -0.166332   -0.297207    0.181111 
H  0.219716    3.71735  -3.52781    0.557965    0.198461    0.292154 
H -1.21364     4.77118  -3.71988    0.390708   -0.716371   -0.118608 
H -1.94518     1.15235  -5.51011    0.213192    0.734901    0.257502 
H -1.6873      2.85634  -6.06409   -0.646288    0.139517   -0.640276 
H -0.316469    1.91137  -5.62566   -0.0388483  -0.373116   -0.135924 
H -2.79259     3.11488  -1.75392   -0.0400396  -0.0120773  -0.163672 
H -2.90462     1.55306   0.0202517 -0.0822074  -0.040583    0.618429 
H -1.54516    -1.7948    0.0323335  0.610847    0.0972742   0.0703702
H -1.00255     0.513072  1.93866   -0.0423342   0.860418   -0.339279 
H  0.28116    -0.138435  4.19898   -0.222616    0.0043153  -0.198067 
H -0.00267142 -1.64258   6.01576   -0.402606   -0.524694   -0.417462 
H -2.30775    -4.33031   3.55609    0.00688794 -0.37909    -0.0586932
H -2.00485    -2.74752   1.65075    0.0352887  -0.118402    0.64504  
H -0.262917   -1.1138   -2.02434   -0.139948    0.148881    0.132529 
H -0.203973    0.436529 -3.90937   -0.486598    0.00609156  0.530079 
36
Energy=-232.904188267 Properties=species:S:1:pos:R:3:forces:R:3
C  5.3572    4.05984   0.41253    -0.00882192 -0.374113    1.10389  
N  5.26255   2.82569  -0.337726    2.05612     1.40538    -1.32285  
C  6.57233   2.21618  -0.395845    0.733459    0.478745   -0.705891 
C  4.10903   2.05651  -0.351729   -0.98678    -0.484414   -0.685262 
C  3.51582   1.58976   0.808838   -0.414883   -0.503952    0.770122 
C  2.31888   0.856538  0.788726    0.709239    0.640642    1.61345  
C  1.74491   0.489421 -0.400263   -0.844786   -0.478656    0.226041 
C  0.567865 -0.333673 -0.5409     -0.65851    -0.243594    0.607457 
C -0.188921 -0.778827  0.487531    0.539472    0.00388687 -0.102542 
C -1.37125  -1.60487   0.410619    0.0165414  -0.801161   -1.4435   
C -1.53235  -2.58311  -0.627797   -0.370446    0.266141    0.439693 
C -2.64635  -3.40577  -0.708478    0.0139163   0.260923    0.439748 
C -3.59042  -3.26865   0.320559   -0.559176    0.247744    0.0823476
N -4.79297  -4.05658   0.355122    0.311576   -1.01735    -0.484978 
O -5.00571  -4.84371  -0.557386    0.297128    0.4755      0.014853 
O -5.51215  -3.97057   1.32199    -0.266825    0.329378    0.395819 
C -3.46412  -2.31172   1.33231     0.420002    0.133846    0.345329 
C -2.37307  -1.46626   1.36408     0.105245   -0.0348696   0.198218 
C  2.29551   0.992898 -1.55137     0.751869    0.29687    -0.790715 
C  3.41866   1.76133  -1.57134     0.981554    1.01585     1.02724  
H  4.71477   4.81316   0.00626561 -0.304906    0.504436   -0.33534  
H  6.39448   4.46146   0.564653   -1.01492    -0.493454   -0.630185 
H  5.00957   3.79288   1.39348    -0.331756    0.546205    1.13121  
H  6.72141   1.70908  -1.33944     0.0556141  -0.0672058  -0.522369 
H  7.41713   2.98503  -0.272428   -1.36893    -1.13127    -0.247337 
H  6.66706   1.46175   0.347841    0.349828   -0.691797    1.03265  
H  4.01621   1.755     1.77454    -0.386891    0.0737474  -0.462853 
H  1.81846   0.647239  1.75179     0.523926   -0.112581   -0.642887 
H  0.278549 -0.525636 -1.57099    -0.0808102  -0.0911857   0.230409 
H  0.103683 -0.559292  1.51652    -0.0732715   0.172212   -0.347038 
H -0.784758 -2.72123  -1.38829     0.284645    0.224687    0.0642953
H -2.77659  -4.15624  -1.50724     0.0438868   0.578127    0.646409 
H -4.13392  -2.24075   2.18305    -0.320475   -0.234576   -0.501963 
H -2.27019  -0.69559   2.13779    -0.102221   -0.462389   -0.33264  
H  1.84255   0.79443  -2.48518    -0.538386   -0.241042   -0.777729 
H  3.68195   2.26947  -2.48458     0.438783   -0.190718   -0.0331123
36
Energy=-232.309591622 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66797     0.340394   -1.52717    0.324554   -0.382104  -0.396725  
N  5.83818    -0.826922   -1.31173    0.955231   -0.0183173 -0.877773  
C  6.64825    -1.95719    -0.915617  -1.07405    -0.573378   1.51962   
C  4.53317    -0.682089   -0.866275  -1.60432    -0.236006  -0.219164  
C  4.21787     0.00979996  0.290681  -0.188471    0.186469   0.739936  
C  2.8901      0.197064    0.70618    0.635823    0.916892   0.793797  
C  1.85607    -0.390708    0.02558   -0.136759   -0.0483215 -0.381984  
C  0.430076   -0.413502    0.290162  -1.42465     1.68788    0.975502  
C -0.343937    0.69388     0.23387    1.71263    -0.502531   0.694516  
C -1.71148     0.81634     0.69077   -1.2627      0.147235   0.967469  
C -2.10227     1.37366     1.95485    0.164865   -0.305141  -0.87929   
C -3.43129     1.5187      2.32492   -0.281719   -0.283173  -0.581594  
C -4.38352     1.14011     1.36631    0.00482626 -0.412593  -0.441533  
N -5.79895     1.2418      1.60067   -0.67269     0.289441   1.41079   
O -6.2521      0.698177    2.59899    0.565666    0.01899   -0.397723  
O -6.4756      1.91946     0.86422    0.211024   -0.0374218 -0.60562   
C -4.02774     0.578969    0.135937   0.0239745   0.339878  -0.231888  
C -2.69923     0.393959   -0.191217   0.0953572  -0.0261717  0.0693263 
C  2.15478    -1.03131    -1.15005    0.759352   -0.733511  -0.728744  
C  3.42276    -1.1793     -1.6219     1.71069     0.725599   0.122447  
H  6.24362     1.24135    -1.13543   -0.40366     0.530348  -0.0199524 
H  7.00203     0.486961   -2.58892   -0.674051   -0.167804   0.565757  
H  7.56126     0.104928   -0.978568   0.818508    0.717013   0.286783  
H  7.6594     -1.64295    -0.695249   0.22219     0.0150599  0.330222  
H  6.23101    -2.48019     0.0184308  0.406296    0.597554  -1.1875    
H  6.73809    -2.66191    -1.70714   -0.177925   -0.853178  -0.687209  
H  5.0286      0.386345    0.931924  -0.443935   -0.0153908 -0.426804  
H  2.69897     0.885733    1.54934    0.0537823  -0.698345  -0.336772  
H  0.00995205 -1.37437     0.576288  -0.0124249   0.193744  -0.00529358
H  0.0882878   1.64763    -0.0762391  0.159964   -0.258319   0.132303  
H -1.37179     1.70905     2.66915    0.363479   -0.0526389 -0.123379  
H -3.73649     1.94261     3.2972     0.237494   -0.360116  -0.756742  
H -4.73781     0.355902   -0.653671  -0.304565   -0.0233368  0.522087  
H -2.404      -0.0652679  -1.14258   -0.228404    0.289208   0.47254   
H  1.37989    -1.43618    -1.74351   -0.816761   -0.301774  -0.427192  
H  3.56163    -1.52576    -2.63295    0.281377   -0.365734   0.109777  
36
Energy=-232.19002537 Properties=species:S:1:pos:R:3:forces:R:3
C  6.80008   0.409253   1.39638   -1.30392     0.829973   0.991398 
N  6.06559   0.401319   0.146635   0.87104    -0.26942   -0.0561104
C  6.94947  -0.0626101 -0.899378  -1.22125    -1.37185   -0.967372 
C  4.70665   0.127459   0.119254  -1.43126     0.261789  -0.40535  
C  4.1658   -0.998678   0.715884  -0.403168   -0.684419   0.214068 
C  2.78316  -1.24117    0.729366   0.342339   -1.06331    0.800491 
C  1.92241  -0.41242    0.0584119 -0.722209    0.710287  -0.572015 
C  0.499461 -0.488498  -0.271726  -1.68561    -0.694126   1.21596  
C -0.438069  0.439046   0.027036   1.56886     0.126223   0.316693 
C -1.88918   0.407671   0.0168893 -1.17555    -0.296503  -2.03549  
C -2.61954   0.978239  -1.07958    0.0560073  -0.331992   0.71088  
C -3.99286   0.835356  -1.21319   -0.00249649 -0.22035    0.598516 
C -4.62884   0.0486795 -0.240739   0.0484241  -0.157406   0.0913529
N -6.04583  -0.193396  -0.305056  -0.678918   -0.746526   0.682402 
O -6.46239  -1.33104   -0.132597   0.677736    0.400711  -0.184538 
O -6.78022   0.759865  -0.411906   0.0755619   0.521229  -0.437556 
C -3.94203  -0.502606   0.845387   0.0260664  -0.252504  -0.142052 
C -2.5833   -0.303724   0.988518   0.400405    0.0989818 -0.0172522
C  2.44312   0.73282   -0.488374   1.18931     0.896608  -0.366005 
C  3.76934   1.03781   -0.467172   1.64328    -0.326984   0.929277 
H  7.66762  -0.216972   1.37452    0.317194   -0.538171   0.230856 
H  6.20904   0.237362   2.33527    0.196563   -0.167672  -0.9988   
H  7.10946   1.43724    1.44003    0.725663    0.676564   0.59586  
H  7.82922  -0.5278    -0.475838   0.135312   -0.403943   0.0329074
H  6.44054  -0.831468  -1.58487    0.570019    1.03033    0.786604 
H  7.31287   0.748566  -1.48346    0.0868844   0.801     -0.751117 
H  4.83713  -1.75249    1.15332   -0.389491    0.501495  -0.026627 
H  2.40487  -2.07267    1.35164    0.194204    0.331561  -0.664606 
H  0.219627 -1.44665   -0.702172  -0.348655    0.0537733  0.130991 
H -0.139178  1.40529    0.438944   0.497048   -0.176428   0.0650897
H -2.12389   1.53985   -1.8511     0.387425   -0.0115474  0.0402668
H -4.55919   1.27569   -2.05198    0.425646   -0.346928   0.66503  
H -4.39205  -1.18117    1.56266   -0.433126    0.34127   -0.238314 
H -2.03389  -0.710378   1.84638   -0.329522    0.108891  -0.479512 
H  1.80441   1.43544   -0.951996  -0.62992     0.507977  -0.394588 
H  4.07636   2.03197   -0.748153   0.320103   -0.138585  -0.361345 
36
Energy=-232.702641147 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79606   1.00613    1.21002   -1.74938   -0.0343386  1.08108   
N  6.07441   0.240915   0.214212   2.38526    0.470073  -0.498359  
C  6.96415  -0.801583  -0.246184   0.730389   0.298359  -0.880663  
C  4.70223   0.0480214  0.262763  -1.254      0.0345924 -0.535342  
C  4.06406  -0.454459   1.38389   -0.397159  -0.401052   0.569129  
C  2.66876  -0.596792   1.44362    0.268244  -0.371753   1.31697   
C  1.89245  -0.333415   0.34549   -0.695927   0.22203   -0.712616  
C  0.47987  -0.545073   0.0345703 -1.35079   -0.0448327  1.20154   
C -0.412552  0.421925  -0.276971   0.793171   0.372906  -0.090197  
C -1.85204   0.362707  -0.40819   -0.322943  -2.20285   -0.588129  
C -2.46497  -0.868327  -0.820599  -0.381787   0.519314   0.289978  
C -3.84123  -1.02671   -0.892054   0.100605   0.411977   0.19178   
C -4.61091   0.0726498 -0.482191  -0.3123     0.481891  -0.232189  
N -6.04851   0.0457441 -0.509322  -0.311906  -1.15512    0.1082    
O -6.60632  -0.912632  -1.02688    0.511613   0.228382  -0.0660976 
O -6.65517   0.929938   0.0471107 -0.0234993  0.564365   0.104972  
C -4.03732   1.28718   -0.0933581  0.416379   0.073275   0.36222   
C -2.66534   1.4411    -0.0802191  0.322694   0.131616  -0.0291022 
C  2.5099    0.21541   -0.74961    1.19436    0.461143  -0.780003  
C  3.85181   0.42994   -0.82448    1.59902    0.243281   1.02857   
H  7.68211   1.43815    0.793436   0.445397   0.0241178 -0.235277  
H  7.01984   0.507589   2.19071    0.051973  -0.0947403 -0.740816  
H  6.09868   1.78967    1.44262   -0.114098   0.863267   0.445107  
H  6.72041  -1.09895   -1.25708   -0.0665819  0.0673201 -0.497405  
H  8.06529  -0.473957  -0.231759  -1.69616   -0.306048   0.0288337 
H  6.84701  -1.67985    0.342159   0.210479  -0.976629   0.818954  
H  4.66564  -0.797343   2.23876   -0.364575   0.39801   -0.357409  
H  2.21148  -0.856361   2.41585    0.242304  -0.138054  -0.717331  
H  0.160067 -1.57351    0.181827  -0.269367   0.124125   0.0984623 
H -0.072672  1.44639   -0.443028   0.333987  -0.19094    0.389899  
H -1.87437  -1.72637   -1.08758    0.343269   0.0989875 -0.00562662
H -4.31691  -1.96968   -1.21255    0.309017   0.77302    0.23077   
H -4.60399   2.12184    0.306236  -0.359245  -0.336607  -0.389505  
H -2.20028   2.39398    0.200615  -0.308777  -0.467264  -0.0636655 
H  1.93842   0.500929  -1.59131   -0.598496   0.194519  -0.669803  
H  4.2357    1.02998   -1.63326    0.318819  -0.336349  -0.176922  
36
Energy=-232.490464826 Properties=species:S:1:pos:R:3:forces:R:3
C -3.72612   1.26485  -3.03194    0.528182    0.691815  -0.592979  
N -2.67447   0.27549  -2.93092   -1.78949    -1.7047    -1.27554   
C -2.41634  -0.283095 -4.23932    0.819496    0.972967  -0.358752  
C -1.67057   0.365586 -1.97882    0.671735   -0.447755   1.18753   
C -0.860983  1.48227  -1.8594     0.486318    0.618092   0.0986245 
C  0.117842  1.58703  -0.858595  -0.280572    1.38981   -0.674393  
C  0.374193  0.534122 -0.0197972  1.03923    -0.688641  -0.699353  
C  1.55285   0.409652  0.833817   1.10464     0.686295   1.06078   
C  2.69098  -0.314689  0.741443  -1.16333    -0.0908038 -1.09136   
C  3.81165  -0.437489  1.64899    0.105624    1.94701    1.29242   
C  4.26419   0.726251  2.3576     0.105868   -0.732329   0.0285948 
C  5.27052   0.672222  3.31084   -0.0835079  -0.582605   0.0956906 
C  5.78914  -0.601614  3.58898    0.0460749  -0.495649  -0.037161  
N  6.80698  -0.814982  4.58342    1.23999     0.328768  -0.209386  
O  7.79527  -1.45607   4.25207   -0.729167   -0.104064  -0.101697  
O  6.71176  -0.27501   5.6599    -0.50436     0.232441   0.225476  
C  5.37702  -1.74654   2.90008   -0.271925   -0.0589382 -0.0796997 
C  4.41127  -1.66247   1.917     -0.23607     0.0321526 -0.389225  
C -0.458393 -0.553399 -0.0959084 -0.446411   -0.759448  -0.313849  
C -1.46092  -0.667493 -1.00929   -1.21214     1.13979   -1.0491    
H -4.282     1.34202  -2.12073   -0.385351   -0.0850348  0.503866  
H -4.41603   1.15177  -3.91036    0.696006   -0.435035   0.966386  
H -3.19935   2.18579  -3.20154   -0.190737    1.28977   -0.0969002 
H -3.34138  -0.504159 -4.75426   -0.284761    0.154231  -0.00577208
H -1.80892   0.434433 -4.8998    -0.529559   -0.754939   0.59046   
H -1.90663  -1.21348  -4.16318    0.771401   -0.646327   0.148869  
H -0.950795  2.29486  -2.59554   -0.0545462  -0.319716   0.538432  
H  0.622142  2.56096  -0.721288  -0.00607179 -0.761294  -0.280705  
H  1.38455   1.08056   1.67239    0.596103   -0.0730075  0.452526  
H  2.85479  -0.968017 -0.118181  -0.497415    0.0646197 -0.0334661 
H  3.83184   1.69446   2.1788    -0.228596   -0.0290529 -0.292486  
H  5.62465   1.56475   3.85505   -0.245243   -0.711562  -0.407859  
H  5.69974  -2.75146   3.15194    0.425295    0.393902   0.153754  
H  4.09305  -2.54713   1.35198    0.145536    0.384033   0.395546  
H -0.342077 -1.35697   0.580348   0.29007    -0.655057   0.676627  
H -2.18365  -1.45783  -0.888527   0.0676812  -0.189736  -0.425902  
36
Energy=-232.249171406 Properties=species:S:1:pos:R:3:forces:R:3
C  6.49408  -2.03909   1.51956   -1.3294     -0.189858   1.30218   
N  5.90732  -0.935856  0.78471    1.03323    -0.379481  -0.0601958 
C  6.84602  -0.514375 -0.230978   0.903711   -0.119183   0.0834424 
C  4.53928  -0.869539  0.569062  -1.22707     0.685262  -0.0262294 
C  3.82357  -1.92149   0.0233215 -0.612275   -0.635264  -0.346647  
C  2.43069  -1.86592  -0.142491   0.326366   -1.52963   -0.27833   
C  1.73905  -0.717498  0.141524  -1.03162     1.72952   -0.701135  
C  0.379419 -0.309993 -0.234468  -1.01601    -1.30326    0.287299  
C -0.24796   0.886665 -0.180041   1.15308     0.417227   0.635189  
C -1.65022   1.25559  -0.268622  -0.476196    0.0642128 -1.52681   
C -2.09867   2.35967  -1.06931    0.0409515  -0.531672   0.560686  
C -3.44284   2.61586  -1.29705   -0.0459713  -0.597616   0.266293  
C -4.34828   1.69729  -0.744427   0.0223526   0.0778917  0.196175  
N -5.76567   1.86481  -0.922933  -0.833499   -0.510925  -0.874708  
O -6.23984   1.8253   -2.05037    0.747838    0.295125   0.343924  
O -6.45033   1.94664   0.0690372  0.100938    0.105488   0.504971  
C -3.93671   0.624902  0.052996   0.00390597 -0.0861628  0.00888539
C -2.59624   0.418575  0.311387   0.0641488  -0.143448  -0.0485058 
C  2.43121   0.308843  0.73248    1.39731     0.720009   0.507297  
C  3.77077   0.270539  0.970068   1.32356    -1.12163    0.326998  
H  7.28802  -2.52001   0.986993   0.192646   -0.54912   -0.292019  
H  5.78682  -2.79765   1.9494     0.289332    0.658783  -0.721911  
H  6.90285  -1.52011   2.36687    0.711906   -0.181566   0.877577  
H  7.17796   0.499992 -0.0560113  0.290798    0.39256    0.278642  
H  7.77634  -1.18762  -0.267008  -1.36079     0.979449  -0.0316292 
H  6.38187  -0.498162 -1.18781   -0.359493   -0.204458  -1.05585   
H  4.36173  -2.81134  -0.335593  -0.32527     0.372282   0.388061  
H  1.9027   -2.79086  -0.438175   0.307052    0.688858  -0.186161  
H -0.159378 -1.21047  -0.518154  -0.621804    0.242211  -0.200766  
H  0.312028  1.78578   0.0857176  0.330384   -0.232862  -0.219477  
H -1.402     3.03484  -1.53313    0.369596   -0.0853156  0.059707  
H -3.79247   3.46576  -1.90829    0.275565   -0.671703   0.477819  
H -4.60655  -0.144963  0.421864  -0.320011    0.514635  -0.0545938 
H -2.25844  -0.40445   0.952993  -0.241521    0.365265  -0.425076  
H  1.92304   1.18482   1.03414   -0.434572    0.613273   0.266925  
H  4.20659   1.02871   1.59998    0.350843    0.151099  -0.322022  
36
Energy=-232.89018862 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86596    1.13748    0.68022    0.0383953   0.732273    0.08697  
N  5.73991    1.18925    1.5884     1.53589    -0.491351    1.55805  
C  5.90627    2.30362    2.49447   -0.0300366  -0.93129     1.29823  
C  4.48295    0.747782   1.2042    -1.07829    -0.933215    0.180966 
C  3.83214    1.24554    0.0882515 -0.52648     0.419377   -0.685936 
C  2.58292    0.755333  -0.323887   0.970253    1.16945    -1.02195  
C  1.91385   -0.172935   0.430144  -0.697075    0.100958   -0.662166 
C  0.577855  -0.63832    0.141371  -0.724338   -0.241575   -1.04744  
C -0.295551  -0.0790772 -0.726365   0.82188     0.790674    1.02981  
C -1.66496   -0.483446  -0.966888  -1.28603     0.109625    0.259346 
C -2.82408    0.28794   -0.616718   0.545928   -0.441205   -0.37052  
C -4.11184   -0.118468  -0.93418    0.356971   -0.340716   -0.339965 
C -4.21941   -1.30712   -1.6721    -0.129953   -0.470552    0.167292 
N -5.49952   -1.83673   -2.0582    -0.631407    0.791271   -0.510845 
O -6.47777   -1.10195   -2.03324    0.552014   -0.00556209  0.364961 
O -5.54731   -2.97097   -2.47131    0.162143   -0.514737    0.0402316
C -3.107     -2.08426   -2.00956    0.299788    0.0554214  -0.233573 
C -1.83766   -1.68862   -1.63748   -0.0449069  -0.0921621   0.055007 
C  2.57424   -0.70998    1.50585    0.463929   -0.195461    0.815112 
C  3.81311   -0.308737   1.90153    1.41634     0.830557   -0.632392 
H  6.83246    0.277583   0.0440477 -0.00380415 -0.557817   -0.151667 
H  7.87355    1.23391    1.16586   -1.09112    -0.413347    0.0432604
H  6.7537     2.02247    0.0814268  0.474031    0.65803    -1.04835  
H  4.96898    2.54848    2.97539   -0.289286   -0.201707    0.281145 
H  6.67864    2.0897     3.31771   -0.877427    0.146946   -1.12537  
H  6.18774    3.18044    1.96232    0.57264     0.912889   -0.509366 
H  4.28007    2.08143   -0.469338  -0.133914   -0.590145    0.150289 
H  2.19035    1.08392   -1.30349    0.117257   -0.0217307   0.796856 
H  0.344953  -1.57437    0.642571  -0.365793    0.226857    0.0121282
H -0.0378763  0.850487  -1.23836    0.0887623  -0.118127    0.268833 
H -2.73741    1.22365   -0.0939811  0.373984    0.0864155   0.107957 
H -5.00612    0.468994  -0.663396   0.67611    -0.510209   -0.209432 
H -3.15388   -2.95998   -2.64859   -0.558523    0.0728444   0.282034 
H -0.95704   -2.29797   -1.87482   -0.508115    0.322683    0.0270815
H  2.12422   -1.48036    2.07204   -0.546505   -0.718269    0.413552 
H  4.33933   -0.899551   2.63336    0.0566901   0.362912    0.309867 
36
Energy=-232.554875062 Properties=species:S:1:pos:R:3:forces:R:3
C  6.49764   1.40328   -1.79028   -1.4282     0.854616   1.12859   
N  5.8587    0.144242  -1.46774    2.11628    0.0138815 -1.20369   
C  6.90318  -0.779045  -1.08433    0.810908  -0.312602  -0.665648  
C  4.5888    0.0624787 -0.917177  -1.32383   -0.430717   0.0648718 
C  4.23483   0.746265   0.233396  -0.15581    0.218041   0.718929  
C  2.93209   0.70003    0.754374   0.444573   0.96524    0.78242   
C  1.98313  -0.112119   0.190632  -0.264099  -0.126637  -0.295372  
C  0.618299 -0.450162   0.568449  -1.71424    1.09671    0.935869  
C -0.470532  0.224831   0.135563   0.846688   0.251983  -0.412975  
C -1.86015   0.130612   0.528631  -0.408751  -2.24463    0.645483  
C -2.40931  -1.15856    0.841161  -0.244644   0.682102   0.160741  
C -3.7042   -1.32143    1.31128   -0.0836457  0.513805  -0.0655078 
C -4.43735  -0.143429   1.52056   -0.233014   0.483164  -0.246662  
N -5.79053  -0.156038   2.00754   -0.533289  -1.27244    0.295159  
O -6.5279   -1.0587     1.63473    0.543911   0.22993   -0.16097   
O -6.13095   0.668479   2.82225    0.217643   0.609305  -0.00997241
C -3.93054   1.12161    1.20735    0.392956   0.132983   0.259736  
C -2.65769   1.25748    0.690062   0.364345   0.0598637 -0.243     
C  2.30944  -0.749873  -0.979193   0.833744  -0.504261  -0.872543  
C  3.54172  -0.679774  -1.55269    1.64382    1.04276   -0.0874122 
H  7.07703   1.31835   -2.68602    0.400493  -0.174436  -0.356743  
H  7.0884    1.90969   -0.980995  -0.153007  -0.657885  -0.337661  
H  5.65802   2.04788   -1.97438   -0.283345   0.854785  -0.401087  
H  6.74273  -1.75182   -1.52897   -0.0317948 -0.383806  -0.384593  
H  7.94507  -0.414259  -1.40284   -1.6502    -0.424651   0.429188  
H  6.89016  -0.943586  -0.0336284  0.295698  -0.0213946  1.21696   
H  5.0036    1.30656    0.785977  -0.477166  -0.110268  -0.40878   
H  2.67598   1.38648    1.58197    0.167684  -0.687525  -0.318876  
H  0.525401 -1.25061    1.29803   -0.122599   0.132693   0.00360084
H -0.363418  1.01195   -0.61383    0.49663    0.0153535  0.270936  
H -1.82974  -2.05709    0.726934   0.32769    0.0882143 -0.141373  
H -4.13212  -2.31069    1.54884    0.278115   0.787413  -0.20141   
H -4.44236   2.05059    1.43641   -0.417315  -0.444219  -0.0663216 
H -2.25366   2.24034    0.418261  -0.250316  -0.45789    0.218921  
H  1.58493  -1.32836   -1.48616   -0.758665  -0.471847  -0.350305  
H  3.66709  -1.05042   -2.55691    0.35275   -0.307635   0.0994904 
36
Energy=-232.524156519 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0256299   4.63423   3.36093  -0.100548  -0.441448   0.661705  
N  1.2168      4.1048    2.84021   0.699932   2.355      0.451223  
C  2.25689     4.2948    3.82644   1.57944   -0.015557  -1.19162   
C  1.24144     3.04116   1.95111   0.273911  -0.46547   -1.30587   
C  0.64483     1.82452   2.23489  -0.244169  -0.894703   0.2135    
C  0.628519    0.770549  1.30776  -0.962855  -0.0585451  1.53177   
C  1.29665     0.878472  0.116181 -0.303997  -0.794191  -0.246968  
C  1.42324    -0.185425 -0.851033 -0.730069  -1.10141   -0.336189  
C  0.997921   -1.45794  -0.682619  0.850345   1.02708    0.988034  
C  1.18181    -2.56075  -1.6016    0.872067  -1.18489   -0.639507  
C  2.17024    -3.59153  -1.45424  -0.747878   0.584781  -0.136741  
C  2.2679     -4.65974  -2.33383  -0.568685   0.148956  -0.451621  
C  1.3045     -4.70997  -3.35282  -0.347552   0.507534  -0.168399  
N  1.26529    -5.76418  -4.33064   1.23411   -1.04336   -0.537919  
O  2.16937    -5.80717  -5.15422  -0.357958   0.44729    0.483353  
O  0.40802    -6.61242  -4.25973  -0.502797   0.28063    0.222026  
C  0.343447   -3.70932  -3.527    -0.250547  -0.186086   0.213083  
C  0.297153   -2.62653  -2.67165   0.0984543  0.11457    0.0938592 
C  1.84335     2.09744  -0.195134  0.510655   0.843389   0.00145016
C  1.82478     3.16492   0.64896  -0.887939   0.618789   1.42726   
H -0.721586    4.85439   2.57835  -0.316961   0.246761  -0.487     
H  0.0776136   5.50763   4.05872   0.259923  -0.596656  -1.09469   
H -0.41523     3.83434   3.96323  -1.07927   -0.38417    0.68513   
H  2.70202     3.34646   4.09523   0.429133  -0.420693  -0.0384764 
H  3.09669     4.98426   3.45303  -1.00674   -0.761565   0.397938  
H  1.85371     4.68349   4.73063  -0.223242   0.505444   0.543183  
H  0.209715    1.65648   3.23123   0.0283929  0.139492  -0.596171  
H  0.00630329 -0.114497  1.53416   0.650625   0.487483  -0.0270838 
H  1.8358      0.144226 -1.80117   0.104999  -0.349998   0.0900586 
H  0.56589    -1.7681    0.2712    0.155317   0.195767  -0.129009  
H  2.87724    -3.57812  -0.644128 -0.0371802  0.309728   0.224311  
H  3.02869    -5.45219  -2.22708  -0.579878   0.64101   -0.0891841 
H -0.461833   -3.76545  -4.25214   0.445226  -0.320237  -0.208223  
H -0.435934   -1.82208  -2.80795   0.332669  -0.492764   0.0502728 
H  2.30478     2.24594  -1.13407   0.375746  -0.014621  -0.913155  
H  2.10537     4.13249   0.266043  0.347306   0.0726508  0.319664  
36
Energy=-232.340322387 Properties=species:S:1:pos:R:3:forces:R:3
C  2.39414    0.87283   -5.59639  -1.36136   -1.28354    0.684399 
N  3.06611    1.12336   -4.33688   0.823114   0.763825  -1.15899  
C  4.01271    2.19322   -4.56009   1.49523   -0.460868   1.16454  
C  2.41859    0.967449  -3.1208   -0.103272  -0.55217    1.25817  
C  1.20282    1.57015   -2.84634  -0.724188   0.362417   0.318065 
C  0.528504   1.3643    -1.63241  -1.02794    0.825632  -0.68195  
C  1.10565    0.631177  -0.628751  0.651147  -0.605979   1.38454  
C  0.778935   0.429421   0.785429 -1.56014    0.254172   0.262745 
C  0.886444  -0.713211   1.50054  -0.262088  -0.605478  -1.14804  
C  0.250687  -1.04469    2.76094  -0.0488372 -0.325615   0.538093 
C -0.289055  -2.33083    3.10115   0.412621   0.685722  -0.0707519
C -0.78981   -2.61737    4.36267   0.0754703  0.625611   0.102246 
C -0.688599  -1.59121    5.31437  -0.164773   0.527224   0.164457 
N -1.16102   -1.74383    6.66417  -0.549108  -1.26127    0.296903 
O -2.20772   -2.35259    6.84119   0.283774   0.236331  -0.472063 
O -0.478825  -1.34226    7.57675   0.356048   0.559977  -0.0330127
C -0.183114  -0.325365   5.00228   0.450463   0.119992  -0.0868916
C  0.261219  -0.0441464  3.72569  -0.197018   0.118207   0.234948 
C  2.2832    -0.0129913 -0.911811  1.29083   -0.340824  -1.05703  
C  2.93728    0.108128  -2.09918  -0.227506   0.376852  -1.78181  
H  2.83679    1.41563   -6.40551   0.0204313  0.250361  -0.270762 
H  1.27592    0.970539  -5.61654   0.785297   0.320103   0.23229  
H  2.5898    -0.175452  -5.72752  -0.150203  -0.841012  -0.792374 
H  4.08324    2.82763   -3.68701   0.267397   0.0773785  0.478882 
H  5.06741    1.8052    -4.79905  -1.29783    0.350164   0.236913 
H  3.68193    2.8298    -5.34531  -0.0755409  0.524887  -0.739511 
H  0.769586   2.2684    -3.57779   0.0939542 -0.53784    0.326361 
H -0.503872   1.74747   -1.53703   0.757106   0.0267904  0.128223 
H  0.302703   1.31019    1.20861  -0.294795  -0.245541   0.2565   
H  1.38682   -1.58285    1.06929  -0.293355   0.180223  -0.272257 
H -0.321174  -3.13225    2.3849    0.155931   0.0806065 -0.345041 
H -1.20957   -3.60316    4.62762   0.303865   0.796622  -0.200412 
H -0.0168995  0.456086   5.73655  -0.444522  -0.373783   0.233083 
H  0.639657   0.950202   3.45886  -0.13985   -0.562686   0.281756 
H  2.72586   -0.646757  -0.191414  0.346142  -0.426709   0.618153 
H  3.74942   -0.567041  -2.31394   0.353501   0.360212  -0.0903755
36
Energy=-233.434303873 Properties=species:S:1:pos:R:3:forces:R:3
C  6.58055  -1.16231     -1.16043   -0.823517   0.64917     0.759943 
N  5.75716  -1.73092     -0.104478   0.863549  -0.395646   -0.0761315
C  6.54164  -2.17216      1.0105    -0.585679  -1.2812      0.747779 
C  4.44745  -1.34082      0.0140069  0.135035  -0.254403    0.731937 
C  4.11569  -0.0238262   -0.310463  -0.882659  -0.462048   -0.170655 
C  2.81545   0.35555     -0.338991  -1.61707    0.0220546   0.802983 
C  1.77582  -0.49377      0.102198   0.0937027 -0.28671    -0.487114 
C  0.367463 -0.179518     0.0715825 -0.0109007  0.403301    0.403985 
C -0.189318  1.01157     -0.25331   -0.515533  -0.949569    0.313587 
C -1.59551   1.34321     -0.165718   0.129451   0.571052    0.424119 
C -2.55898   0.39044      0.182529  -0.385526   0.0543833  -0.454282 
C -3.88329   0.743681     0.245106  -0.90807   -0.705658    0.54068  
C -4.33462   2.05243      0.0447368  0.632536  -0.496918    0.2219   
N -5.6953    2.38542      0.14523   -0.880592  -0.646805    0.201434 
O -6.47846   1.43265      0.220413   0.244872   0.980941   -0.0650826
O -6.01239   3.56506      0.171674  -0.0207858 -0.494759   -0.0687369
C -3.3833    3.02044     -0.157647   1.5107     1.38973    -0.501161 
C -2.04124   2.69086     -0.264927   0.611909  -0.644009   -0.0624515
C  2.14958  -1.77584      0.521426   0.129766  -0.38716     0.177576 
C  3.45483  -2.21563      0.52696    0.392861   0.868566   -0.672765 
H  6.64686  -1.84594     -1.9649     0.259078  -0.874344   -0.850199 
H  7.57064  -0.916755    -0.789613   0.0159983  0.16631    -0.0618797
H  6.04096  -0.292093    -1.51698    0.544702   0.225329   -0.364522 
H  5.90803  -2.36786      1.89628    0.0587844 -0.0305256  -0.476494 
H  7.07399  -3.13019      0.77625   -0.154662   0.809317    0.132418 
H  7.22343  -1.38915      1.32147    0.475477   0.0569396  -0.0300736
H  4.81258   0.721691    -0.582837   0.755569   0.34373    -0.134164 
H  2.53132   1.36551     -0.542257   0.140288   0.436769   -0.300947 
H -0.267522 -0.94911      0.47874   -0.0248905 -0.222136   -0.0798627
H  0.48804   1.74774     -0.563629   0.4605     1.16331    -0.471278 
H -2.29708  -0.644376     0.323787   0.0389411  0.00805757  0.0601524
H -4.63221   0.000609525  0.555591   0.347846   0.30784    -0.336797 
H -3.61822   4.08051     -0.270453  -0.306721  -0.406984    0.0999134
H -1.2496    3.43828     -0.404944  -0.659443  -0.161412   -0.0333671
H  1.39971  -2.48043      0.848509  -0.187607   0.0784542   0.0520071
H  3.69148  -3.22991      0.812634   0.122089   0.165034    0.0275468
36
Energy=-232.986025188 Properties=species:S:1:pos:R:3:forces:R:3
C  6.6973    0.996758   -0.169198  -1.34873     -0.451681  -0.156598 
N  5.95624   0.155634   -1.09656    0.686991     0.306124  -0.110347 
C  6.7529   -0.864733   -1.71206    0.190226    -0.90211    0.106379 
C  4.60364   0.00680205 -0.923675  -0.0776538   -0.684023  -0.350094 
C  4.09581   0.0198074   0.377002  -0.463476     0.340672  -0.534753 
C  2.75587   0.0156612   0.576784  -1.68039     -0.594765  -0.515675 
C  1.83926  -0.160303   -0.484196   0.704483     1.03415    0.221039 
C  0.407747 -0.0915284  -0.293776  -1.05701     -0.73362    0.601363 
C -0.311313  0.460044    0.712694   1.05977     -1.05555   -0.70405  
C -1.72704   0.346326    1.03091   -1.17421     -0.873518  -1.28303  
C -2.5659    1.44945     0.839215   0.163716    -0.199435   0.68935  
C -3.92029   1.32184     1.01761   -1.28621      0.578158  -0.26009  
C -4.53916   0.104297    1.31973    1.47264      0.726122  -0.262635 
N -5.93286   0.0229784   1.47428   -1.90203     -0.327422  -0.529518 
O -6.58594   0.0187485   0.425368   0.512844     0.126128   1.25393  
O -6.40079  -0.0723193   2.59888    0.335817     0.0859555 -0.824242 
C -3.7404   -1.01035     1.3703     0.790246    -1.33364    0.504158 
C -2.3648   -0.909464    1.23323    1.11421      0.827169  -0.277802 
C  2.38267  -0.275501   -1.76895   -0.146616    -0.186932  -0.233622 
C  3.73625  -0.23476    -2.02048    0.373004     0.434051   1.1318   
H  7.54383   1.39104    -0.666009   0.974124     0.27056   -0.514032 
H  7.00025   0.44334     0.714001   0.13063      0.0445186  0.362038 
H  6.04094   1.82766     0.0639442  0.0122056    0.124356   0.411048 
H  7.60616  -1.12372    -1.0569    -0.340326    -0.0294628 -0.0226721
H  6.1755   -1.81063    -1.87935    0.379343     0.91236   -0.0752515
H  7.2036   -0.492111   -2.62456   -0.067363    -0.116318  -0.51126  
H  4.68543   0.0727275   1.25175    0.855533     0.131302   0.378203 
H  2.33646  -0.0171797   1.55917   -0.000140593  0.176676   0.517603 
H -0.10753  -0.697665   -1.02065   -0.417774     0.103668  -0.330682 
H  0.253151  0.966939    1.43483    0.633436     1.00413    0.946042 
H -2.16567   2.42775     0.633949   0.143145    -0.0040714 -0.130978 
H -4.57898   2.18216     0.829403   0.37743     -0.31862    0.247137 
H -4.12366  -2.01774     1.54331   -0.210749     0.421886  -0.045208 
H -1.69552  -1.77943     1.24624   -0.599263     0.290699   0.0946303
H  1.73422  -0.388889   -2.62475   -0.230348    -0.0526876  0.0362112
H  4.10826  -0.278611   -3.03343    0.0924951   -0.0748447  0.17161  
36
Energy=-232.839340755 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73835   -0.680295  -1.30246   -0.560603  -0.692151    0.596319 
N  6.01291   -0.812018  -0.0477953  0.384341   0.0704965  -0.244069 
C  6.80575   -0.557538   1.11883    0.749729  -0.521424    0.229358 
C  4.65949   -0.589206  -0.0607281 -0.246101   0.266338    0.803341 
C  4.15356    0.369916  -0.940464  -0.525562  -0.715876    0.349423 
C  2.8139     0.516411  -1.07911   -2.45463    0.145904    0.968896 
C  1.89456   -0.160953  -0.246758   1.087     -1.07542     0.116692 
C  0.440879  -0.257152  -0.251926  -1.39563    1.60738    -0.1466   
C -0.347374   0.772658   0.138472   0.148097  -1.30985     0.257024 
C -1.79514    0.813369   0.313473  -0.496685  -1.25729    -1.24428  
C -2.52487    1.97295    0.0303162  0.0940309 -0.103192    0.688507 
C -3.89648    1.94236    0.0453817 -1.06443    0.712766   -0.504127 
C -4.63166    0.772556   0.2639     1.24704    0.553339   -0.0955173
N -6.03609    0.784849   0.252135  -1.48979    0.154292   -0.754882 
O -6.56014    1.25703   -0.762349   0.308262  -0.323392    1.16397  
O -6.63828    0.311396   1.20397    0.36334    0.2435     -0.629213 
C -3.92564   -0.395961   0.402096   0.804771  -1.51931     0.680898 
C -2.53984   -0.393453   0.430422   0.842532   0.631771   -0.0776443
C  2.43533   -1.03997    0.698788   0.334451  -0.233487    0.142699 
C  3.78884   -1.24938    0.844723   0.522707   0.536942   -1.06833  
H  7.5522    -0.0201095 -1.15854    0.905438   0.903195   -0.0965114
H  6.10534   -0.330221  -2.11168    0.141372  -0.331041   -0.0152933
H  7.14876   -1.66609   -1.49045    0.12618   -0.250575   -0.539813 
H  7.39241   -1.45669    1.38664    0.0326179  0.177707   -0.171385 
H  7.5433     0.265302   0.931617  -0.645066  -0.362365    0.305329 
H  6.18305   -0.361628   1.98399   -0.12793    0.345538   -0.0370044
H  4.74475    0.989147  -1.55907    0.728406   0.290483   -0.314481 
H  2.3956     1.26911   -1.71198   -0.0577493  0.252469   -0.53803  
H -0.0298179 -1.17878   -0.552434   0.213191  -0.228197   -0.139628 
H  0.165506   1.61151    0.499477   0.531316   1.3579      0.148545 
H -2.03471    2.91987   -0.119597   0.159203  -0.00141277 -0.102649 
H -4.4654     2.84694   -0.214419   0.301969  -0.364137    0.292337 
H -4.39721   -1.37318    0.521813  -0.201277   0.446435   -0.0695008
H -1.94022   -1.30879    0.517462  -0.658703   0.346525    0.0656991
H  1.78489   -1.605      1.34947   -0.204939   0.0699      0.0197091
H  4.15912   -1.97395    1.55484    0.103086   0.176239   -0.0397846
36
Energy=-232.881034326 Properties=species:S:1:pos:R:3:forces:R:3
C  2.35556    2.58507  -5.04356   0.904569   -1.11177     0.33737   
N  2.13444    1.20764  -4.63042  -0.901043    0.178726   -1.24008   
C  2.74982    0.234479 -5.48426   0.320897    0.120091   -0.699455  
C  1.87961    0.938874 -3.30967   0.208585   -0.807594    0.114618  
C  2.51531    1.71679  -2.33985  -0.797114   -0.397123   -0.0288233 
C  2.18125    1.57168  -1.03496  -0.72403    -1.46221     2.22795   
C  1.31785    0.54499  -0.590816 -0.742951   -0.0766842  -1.48507   
C  0.684715   0.246915  0.693572  1.19616     0.027893    2.00891   
C  1.28169   -0.533871  1.62537  -0.919878    0.905989   -0.750377  
C  0.811604  -0.850537  2.9583   -1.10627    -0.756875    0.355224  
C  0.148998   0.120612  3.71668   0.409002   -0.154847    0.197824  
C -0.311694  -0.184668  4.97249  -0.78064     0.502607    1.06686   
C -0.218905  -1.46443   5.52952  -0.0711246   0.563818   -1.2362    
N -0.738692  -1.75112   6.8024   -0.162244    0.396919    1.65399   
O -0.299063  -1.05596   7.72448  -0.641452   -0.730212   -0.747396  
O -1.57717   -2.63212   6.91893   0.647357    0.443993   -0.0582533 
C  0.30191   -2.45721   4.73824   0.764423   -1.30775    -0.941317  
C  0.811368  -2.17411   3.48064   0.410389    0.881281   -0.833975  
C  0.775502  -0.287636 -1.57659   0.0203614  -0.138252   -0.528176  
C  1.05621   -0.14841  -2.91784   0.573567    1.16304    -0.0767308 
H  1.81998    3.24676  -4.41568  -0.729157    0.586061    0.539181  
H  2.06912    2.73158  -6.08018   0.0784849  -0.0942305  -0.0392845 
H  3.41211    2.75974  -4.87405   0.533339    0.651278   -0.50252   
H  2.63873    0.539175 -6.54217   0.0512746   0.0435726   0.414779  
H  3.84974    0.150815 -5.28611  -0.618527   -0.18064    -0.0340356 
H  2.24615   -0.72263  -5.41422   0.198326   -0.209713    0.325812  
H  3.23382    2.46342  -2.54457   0.423474    0.531552   -0.593857  
H  2.67865    2.12146  -0.265294  0.161655    0.528561    0.241655  
H -0.280901   0.668669  0.919332 -0.14566     0.205262   -0.160326  
H  2.17645   -0.984172  1.31927   1.22369    -0.65296    -0.180218  
H  0.062323   1.13692   3.37172  -0.0176989   0.00709101 -0.168701  
H -0.864615   0.570806  5.54954   0.443636   -0.266334   -0.221171  
H  0.370814  -3.50109   5.05005  -0.206101    0.393808    0.213647  
H  1.21588   -2.9436    2.81041  -0.175983    0.197793    0.627639  
H  0.0906364 -1.07671  -1.30447  -0.00588243 -0.0524146   0.209144  
H  0.576455  -0.783084 -3.64818   0.176566    0.0702763  -0.00865609
36
Energy=-232.678554352 Properties=species:S:1:pos:R:3:forces:R:3
C -2.46871   4.0012    -1.31565   0.805125   -0.4466    -0.978229  
N -2.41718   2.66784   -1.89542  -1.68792     0.632708   0.423925  
C -3.12317   2.57926   -3.13936  -1.06516    -0.596037  -0.232585  
C -1.3682    1.83991   -1.58605  -0.0265223  -0.50435   -0.622138  
C -0.108846  2.41011   -1.38927  -0.292961   -0.685538   0.287305  
C  0.916246  1.64255   -0.947232  1.01549    -1.83999   -0.13916   
C  0.804229  0.239363  -0.823357 -1.47643     0.968478   1.41808   
C  1.83268  -0.518783  -0.105034  1.11015    -0.767473  -0.127452  
C  2.07393  -0.835543   1.18946  -0.412973    0.444913  -1.74974   
C  3.17209  -1.62598    1.70441   1.03114     0.328836   0.215168  
C  3.854    -2.52785    0.880436 -0.246405   -0.249075   0.393404  
C  4.89396  -3.26755    1.38424   1.06944    -0.8363    -0.365691  
C  5.37352  -3.12007    2.68998  -0.739694    0.879931  -1.04025   
N  6.46973  -3.86423    3.15608   0.906798   -1.64539    0.478932  
O  6.24475  -5.06115    3.36473   0.479584    1.19401   -0.21281   
O  7.54749  -3.30994    3.31091  -0.807712   -0.345533   0.00309099
C  4.80339  -2.13849    3.46098  -0.721285    1.10711    1.06324   
C  3.72609  -1.40088    2.99557  -0.966682    0.162005  -0.910218  
C -0.442604 -0.318917  -1.12814   0.167623   -0.320968   0.09107   
C -1.5224    0.429984  -1.54082   0.441215    1.2887     0.155626  
H -2.34698   3.94729   -0.26628  -0.00126393 -0.119548   1.14842   
H -3.40306   4.49478   -1.56359   0.122426   -0.0281267  0.0184344 
H -1.60442   4.51836   -1.71702  -0.055777    1.00375   -0.093771  
H -3.756     1.67215   -3.17175   0.0510849   0.221933   0.0954636 
H -3.8089    3.45618   -3.2693    0.793285   -0.802054  -0.0181571 
H -2.43467   2.47007   -3.96923   0.167144    0.341435  -0.423201  
H  0.114923  3.43362   -1.52339  -0.246253    0.832778  -0.112275  
H  1.90125   2.03924   -0.826997  0.343273    0.404168   0.284614  
H  2.54239  -0.834813  -0.85182   0.622789   -0.446464  -0.0546773 
H  1.39699  -0.43068    1.87859  -0.773249    0.386364   1.11968   
H  3.52866  -2.72077   -0.127691 -0.0432994   0.0984384 -0.0461094 
H  5.45069  -3.94745    0.722995 -0.425781    0.188426   0.314929  
H  5.13546  -1.89959    4.47306   0.16698    -0.296768  -0.338758  
H  3.25755  -0.593773   3.57349   0.393393   -0.559737  -0.0123726 
H -0.599615 -1.38274   -1.03136   0.195652   -0.13844    0.0676839 
H -2.47961  -0.0376609 -1.71811   0.106783    0.144408  -0.101483  
36
Energy=-233.228796477 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79191     0.456177  -0.909545   0.0930581   0.0748389   1.3016    
N  6.08944    -0.216678   0.172693   0.58214    -0.536291   -0.623314  
C  6.84892    -0.320244   1.38361   -0.406361   -0.329091    0.962726  
C  4.71785    -0.228658   0.159817  -0.00389301 -0.274465    0.862189  
C  4.04938     0.892302  -0.336592  -0.50158    -0.747241   -0.105141  
C  2.70412     0.859472  -0.493308  -1.9829     -0.414791    0.803062  
C  1.91986    -0.218497  -0.0245534  0.520586   -0.654587   -0.345647  
C  0.492728   -0.415501  -0.143244  -0.659894    0.872279    0.200984  
C -0.41332     0.591078  -0.154891  -0.369642   -0.804928    0.71345   
C -1.86477     0.50982   -0.0223953  0.209384   -1.43234    -1.2148    
C -2.70648     1.54651   -0.439656  -0.0561786   0.0668679   0.656633  
C -4.06612     1.36321   -0.455868  -0.976663    0.731771   -0.384476  
C -4.67608     0.145056  -0.138484   0.784575    0.415726   -0.353934  
N -6.0697     -0.0184614 -0.197915  -0.97776     0.742985   -0.0485292 
O -6.73786     1.00561   -0.0201608  0.242451   -0.981253   -0.205541  
O -6.52488    -1.1279    -0.431886   0.116648    0.486862    0.227019  
C -3.8517     -0.917321   0.134917   1.28248    -1.52516     0.635216  
C -2.47646    -0.755949   0.197483   0.47996     0.544948   -0.0275123 
C  2.60897    -1.28498    0.564424   0.391784   -0.373815    0.0707542 
C  3.97883    -1.31012    0.705708   0.192707    0.918162   -0.71368   
H  6.10357     0.957291  -1.53722   -0.519642    0.230826   -0.832556  
H  7.39301    -0.239698  -1.4862     0.1672     -0.0970512   0.0508096 
H  7.38994     1.21253   -0.413719   0.599262    0.300308   -0.396122  
H  6.66101     0.55097    2.03938   -0.123414   -0.106324   -0.00756893
H  6.57814    -1.2334     1.97431    0.370968    0.649444   -0.594429  
H  7.90793    -0.27695    1.15718    0.0879882  -0.487677   -0.0293606 
H  4.52145     1.78432   -0.648166   0.697325    0.504016   -0.159769  
H  2.15882     1.71436   -0.830759  -0.0359023   0.417444   -0.414305  
H  0.132137   -1.43059   -0.114608   0.226163   -0.173356   -0.0296583 
H -0.00651781  1.55451   -0.0969999  0.294594    1.36745    -0.171356  
H -2.31796     2.52339   -0.672369   0.165283    0.00344542 -0.134688  
H -4.721       2.16816   -0.820061   0.316078   -0.317243    0.338914  
H -4.21734    -1.92501    0.341131  -0.27098     0.426738   -0.129427  
H -1.78367    -1.58497    0.391714  -0.781386    0.282514    0.0444176 
H  2.06925    -2.14902    0.922019  -0.198813    0.0241349   0.0306418 
H  4.47226    -2.17579    1.12226    0.0443713   0.194853    0.0233955 
36
Energy=-233.277339056 Properties=species:S:1:pos:R:3:forces:R:3
C  5.68818   0.49829    3.34554    0.414696  -0.892639   -1.08772   
N  5.6947    0.546291   1.89135    0.417976   1.02141     0.182643  
C  6.94283   0.161102   1.30135    0.104564  -0.485176   -0.701245  
C  4.50572   0.438433   1.21588    0.424326  -0.192255   -0.681008  
C  3.51657  -0.394349   1.74302   -0.352355   0.653739   -0.331468  
C  2.28458  -0.416534   1.17992   -1.02019    0.00837415 -1.47932   
C  1.99906   0.258862  -0.0280239  0.0163606  0.396285    0.748912  
C  0.685515  0.302949  -0.626806  -0.0613005 -0.624946   -0.403014  
C -0.496236 -0.108304  -0.108541   0.719157   0.434372   -1.16685   
C -1.74781  -0.153777  -0.834667  -0.506564  -0.648205    0.377562  
C -1.83018   0.0219355 -2.22018   -0.212698   0.446836    0.226182  
C -3.05011  -0.019871  -2.84668   -0.503729  -0.0987116  -1.18715   
C -4.24366  -0.305446  -2.17545    1.58553    0.241289    0.0975052 
N -5.46267  -0.355691  -2.87156   -1.64418   -0.806949   -0.66899   
O -5.84754  -1.48792   -3.1825     0.219566   1.29237     0.207667  
O -6.06984   0.682006  -3.08906    0.497928  -0.74272     0.0301603 
C -4.15475  -0.618499  -0.842375  -0.070295  -0.262009    1.6705    
C -2.94374  -0.547526  -0.171798   1.08801    0.217504   -0.113978  
C  3.04199   1.00344   -0.591104   0.218506   0.099141   -0.30632   
C  4.29681   1.0863    -0.0292485 -0.37949   -0.464374    1.05179   
H  4.73106   0.75299    3.71696   -0.877623   0.497483    0.30688   
H  6.44356   1.15722    3.76184    0.13955   -0.0529365  -0.0599008 
H  5.8642   -0.543743   3.58791    0.401729  -0.30584     0.788359  
H  7.20194  -0.874296   1.5932    -0.129314  -0.00686098 -0.107382  
H  6.90784   0.181734   0.181329  -0.006544   0.221528    1.0503    
H  7.74461   0.772822   1.69832    0.169644   0.368485   -0.216651  
H  3.63665  -1.00364    2.59741    0.526793  -0.257282    0.737826  
H  1.51928  -1.07338    1.53337   -0.222485  -0.235157    0.424424  
H  0.720973  0.58053   -1.66745   -0.0643778  0.372789   -0.126572  
H -0.452602 -0.445395   0.882172  -0.460486  -0.321345    1.22461   
H -0.961925  0.274525  -2.80476    0.0401875 -0.109199   -0.00324779
H -3.1057    0.0814969 -3.94034    0.0814962  0.152808    0.535329  
H -5.01318  -0.9102    -0.234372   0.0420375  0.10376    -0.467334  
H -2.82866  -0.810742   0.887648  -0.426014   0.180261   -0.529673  
H  2.88123   1.56103   -1.50159   -0.187071  -0.0431756  -0.123996  
H  5.05691   1.71241   -0.472649   0.0166636 -0.158658    0.101174  
36
Energy=-233.096337594 Properties=species:S:1:pos:R:3:forces:R:3
C  1.19602     3.45395   -4.55023   -0.418566   -1.11566    0.786126  
N  0.375377    3.51218   -3.35043    0.0664863   0.827386  -0.754399  
C -0.919437    4.0869    -3.56949   -0.519723    0.289366  -0.543561  
C  0.593318    2.60848   -2.34178   -0.743441    0.0426242  0.352744  
C  1.00658     1.31934   -2.68405    0.240757    0.263063   0.82692   
C  1.36434     0.446484  -1.71168   -0.402451   -0.996205   2.02034   
C  1.18711     0.736684  -0.340114   0.234837    0.983216  -0.245419  
C  1.54457    -0.0655796  0.808182  -0.240482   -1.70801    0.264712  
C  1.52226    -1.41967    0.822038  -0.383891    1.28336    0.249611  
C  1.6868     -2.35317    1.92636    0.484175    0.699228   1.64535   
C  2.86524    -3.10088    2.02401   -0.499219   -0.5034    -0.160351  
C  3.08667    -3.89404    3.12143    1.06618    -0.595765   0.448645  
C  2.21337    -3.94846    4.21279    0.863844    0.506378  -1.08288   
N  2.51491    -4.74784    5.32788   -0.695126   -0.559066   1.02241   
O  1.58813    -4.87653    6.13489    1.0423     -0.136182  -0.318518  
O  3.61476    -5.27097    5.42503   -0.62532     0.292585  -0.00661025
C  1.12599    -3.11178    4.18896   -1.71451     0.830002  -0.0930581 
C  0.853142   -2.32742    3.07919    0.341027    0.349181  -1.0848    
C  0.672036    2.00033   -0.0285807 -0.0446576   0.422731  -0.029463  
C  0.334544    2.93258   -0.984685   0.552394   -0.511138  -0.994488  
H  1.74961     4.35087   -4.63955    0.474428    1.13983   -0.214467  
H  0.584703    3.29677   -5.43322    0.089376   -0.210961  -0.196885  
H  1.90432     2.6499    -4.38471    0.196685   -0.0275877 -0.493578  
H -0.900119    4.71683   -4.47899    0.0966722  -0.328403   0.3624    
H -1.70019     3.30065   -3.73778    0.361893    0.521515   0.319436  
H -1.18505     4.76374   -2.76576   -0.309352   -0.156213   0.327547  
H  1.10491     0.962691  -3.67338   -0.0316563   0.0880072 -0.881082  
H  1.64458    -0.559645  -1.93801    0.351083   -0.353026  -0.331938  
H  1.73845     0.454225   1.73202    0.0616555   0.169423   0.0639689 
H  1.24579    -1.86786   -0.0833532 -0.11268    -0.77945   -1.25501   
H  3.57422    -3.13616    1.21438    0.0302244   0.182615  -0.0912711 
H  4.03095    -4.45063    3.21091   -0.522443    0.12931   -0.1307    
H  0.410508   -3.03164    5.00952    0.444969   -0.259955  -0.0419002 
H  0.00639967 -1.63053    3.03101    0.33649    -0.506278   0.280987  
H  0.534508    2.2918     1.00188   -0.00698317 -0.155447   0.138703  
H -0.0136495   3.91347   -0.696628  -0.0649817  -0.117075  -0.159519  
36
Energy=-233.076737218 Properties=species:S:1:pos:R:3:forces:R:3
C  5.94906    0.233993  -3.09632    0.541852   -0.336027     0.918919  
N  5.7829    -0.129451  -1.69691    0.588925   -0.763798    -0.713188  
C  6.93823    0.105517  -0.882126  -0.103935    0.101976     1.16076   
C  4.51104   -0.148917  -1.18354    0.23555     0.037157     0.888271  
C  3.59142    0.790667  -1.65397   -0.306495   -0.817966     0.219637  
C  2.29363    0.71177   -1.27332   -1.61742    -0.218864     1.68132   
C  1.85506   -0.198737  -0.285673   0.671627   -0.754548    -0.194795  
C  0.51864   -0.445501   0.211067  -0.85699     1.01201      0.00884762
C -0.390805   0.534777   0.426067   0.0869979  -1.15697     -0.0721793 
C -1.72263    0.376749   0.970849  -0.157634    0.166101     0.87615   
C -2.3473    -0.874765   0.999438  -0.280291    0.274586    -0.267118  
C -3.61085   -1.00021    1.51923   -0.852816   -0.933472     0.39738   
C -4.3053     0.0643955  2.10321    1.30241    -0.531377    -0.75235   
N -5.58945   -0.127171   2.63927   -1.3482      0.0544258    1.35446   
O -5.64098   -0.202507   3.87152   -0.185905    0.0509536   -1.2896    
O -6.55168   -0.169039   1.88752    0.695654   -0.13421      0.522785  
C -3.64505    1.26283    2.20718    0.635523    1.55367      0.0751682 
C -2.38389    1.43292    1.65781    0.890314   -0.46882     -0.706314  
C  2.82171   -1.06047    0.245505   0.475445   -0.317368    -0.0209655 
C  4.14283   -1.04147   -0.143599  -0.161172    0.673115    -0.979477  
H  5.61124    1.22463   -3.2494    -0.360767    1.16342     -0.557451  
H  5.43177   -0.449594  -3.76207    0.00343542 -0.114857     0.0596084 
H  7.02285    0.229885  -3.24634    0.0213649  -0.210719    -0.607184  
H  6.91886    1.12876   -0.461469  -0.0668121  -0.0970289    0.0947884 
H  6.9919    -0.599976  -0.0129349  0.0383839   0.447273    -0.834279  
H  7.83194    0.0713691 -1.4943     0.1549     -0.448893     0.146833  
H  3.8186     1.56448   -2.33605    0.511975    0.365575    -0.578142  
H  1.57448    1.43951   -1.582     -0.256443    0.292876    -0.455321  
H  0.271025  -1.45043    0.511179   0.205236   -0.147235    -0.00557302
H -0.0635004  1.5021     0.193231   0.124042    1.33817     -0.179741  
H -1.8921    -1.73785    0.544174   0.0903503   0.000812394  0.013472  
H -4.08259   -1.99216    1.57358    0.194281    0.47008     -0.243887  
H -4.06962    2.14341    2.69297   -0.159296   -0.450737    -0.051898  
H -1.81562    2.36855    1.73916   -0.607512   -0.330012     0.0352212 
H  2.54578   -1.79497    0.987191  -0.181961    0.0393285    0.101734  
H  4.84404   -1.75804    0.257907   0.035376    0.191374    -0.0458893 
36
Energy=-232.834842031 Properties=species:S:1:pos:R:3:forces:R:3
C  0.954699  -2.2586   -5.18891   0.724388    0.753501   0.842662 
N  1.46777   -2.80764  -3.94326  -0.0992062  -0.772075  -1.15071  
C  2.49986   -3.77896  -4.15524   0.654327   -0.696742   1.15621  
C  1.36636   -2.07323  -2.78917   0.565731   -0.403966   0.31799  
C  1.47304   -0.683647 -2.87571  -0.502093   -0.285884   0.820396 
C  1.23929    0.07914  -1.78078   0.358567    0.438953   2.18957  
C  1.04165   -0.485725 -0.500666 -0.603536   -0.814852  -0.400185 
C  0.747504   0.172205  0.753366  0.450065    1.27384    0.203283 
C  1.26497    1.37143   1.11162  -0.134434   -1.42436    0.708035 
C  1.19333    1.94324   2.45233  -1.54469     0.936005  -0.19899  
C  2.21515    2.65613   3.08871  -0.124209   -0.580553  -0.105003 
C  1.97766    3.27028   4.29242   0.487756    0.815049   0.960068 
C  0.720782   3.28691   4.90615   0.595255   -0.12952   -1.43423  
N  0.506344   3.96482   6.11741   0.262551    0.317282   1.85226  
O  0.970329   3.41224   7.12046  -0.503698    0.777825  -0.898488 
O -0.0930491  5.02946   6.11025   0.299194   -0.799976   0.0139967
C -0.319887   2.71166   4.22125  -1.36737    -0.87669   -0.647917 
C -0.106051   2.04966   3.02238   0.764467   -0.39175   -0.439654 
C  1.04344   -1.88341  -0.425569 -0.0840862  -0.441879  -0.15168  
C  1.23583   -2.69612  -1.52083  -0.136232    0.813792  -0.901518 
H -0.0427782 -2.57891  -5.33502  -1.12075    -0.521075  -0.287922 
H  1.57518   -2.55778  -6.02772  -0.0807247   0.267901  -0.0623919
H  0.933634  -1.18376  -5.04807  -0.0898307   0.151163  -0.764914 
H  3.47772   -3.40233  -3.79986  -0.177029   -0.0786974  0.124679 
H  2.29841   -4.73034  -3.59811   0.120848    0.542549  -0.601857 
H  2.63352   -3.94591  -5.21774  -0.184728   -0.439891   0.079794 
H  1.69114   -0.151784 -3.76182   0.181929    0.136104  -0.782015 
H  1.35372    1.14142  -1.80375  -0.139829    0.512962  -0.275364 
H  0.162574  -0.371423  1.47696  -0.00932865 -0.225312   0.0122873
H  1.89327    1.81371   0.399809  0.88126     0.818462  -0.605807 
H  3.21784    2.66717   2.69644   0.0216213   0.0346637 -0.193551 
H  2.7731     3.86053   4.77025  -0.273789   -0.464777  -0.192152 
H -1.35101    2.71534   4.57961   0.394266    0.224356   0.172187 
H -0.915119   1.59633   2.43514   0.245314    0.30349    0.602289 
H  0.874942  -2.37671   0.519942  0.0317623   0.119967   0.167271 
H  1.1805    -3.77035  -1.42418   0.136265    0.110137  -0.128626 
36
Energy=-233.255033189 Properties=species:S:1:pos:R:3:forces:R:3
C  5.58912  -0.696924   3.30388     0.123571  -0.377863  -0.85707   
N  5.01464   0.591873   2.99469     0.706662  -0.563364   0.79781   
C  5.63539   1.78476    3.48593     0.161493  -0.0759021 -0.343172  
C  3.90202   0.597187   2.16562    -1.40738    0.862708  -0.561427  
C  3.99736   0.343328   0.781873   -0.355192   0.155258   0.821404  
C  2.86509   0.313756   0.00369838 -0.0021332  0.12843   -0.194208  
C  1.58317   0.564221   0.5064      0.629146  -0.0685262  0.714905  
C  0.380734  0.359051  -0.208229   -0.541106  -0.310196  -1.26227   
C  0.231806 -0.356785  -1.36183    -0.330688   0.938245   1.16691   
C -1.00554  -0.471919  -2.07741     0.116681  -0.482487   0.270119  
C -2.1992    0.130582  -1.65572     0.183523  -0.0456915 -0.113082  
C -3.34911  -0.0394028 -2.37416    -0.681366   0.519434  -0.105173  
C -3.36433  -0.791346  -3.55583     0.744551   0.382586   1.12539   
N -4.5747   -0.98306   -4.24505     0.420405  -0.429238  -0.818694  
O -5.6016   -0.581685  -3.75366    -0.463561   0.203602   0.190682  
O -4.4937   -1.57059   -5.31431    -0.310128   0.0423518 -0.0190162 
C -2.17383  -1.39664   -3.96894    -0.485337  -0.10903    0.0659633 
C -1.03205  -1.29163   -3.2138      0.257712   0.0622855 -0.46488   
C  1.49108   0.9528     1.85272     0.108161  -0.240347   0.305832  
C  2.59831   0.96732    2.65871     1.81121   -0.866018  -0.742958  
H  4.87774  -1.2545     3.90852     0.133873  -0.159952   0.590011  
H  6.61288  -0.71256    3.73851    -0.909376   0.446818  -0.202052  
H  5.62142  -1.24162    2.35997     0.349759  -0.370127  -0.178253  
H  4.84424   2.47233    3.64644    -0.666251   1.03043    0.387258  
H  6.18011   1.63595    4.43567    -0.177539  -0.0881516 -0.638387  
H  6.27572   2.22377    2.69082     0.192893  -0.135143   0.503107  
H  4.94704   0.206142   0.30584     0.328758  -0.194339   0.0636942 
H  2.99952   0.168019  -1.05139    -0.115549  -0.176985  -0.275577  
H -0.484645  0.816284   0.242035   -0.133458   0.0505589  0.00539363
H  1.06846  -0.87288   -1.76132     0.525482  -0.259173  -0.318073  
H -2.23082   0.725723  -0.759676    0.0410748  0.0578903 -0.0109212 
H -4.24505   0.49715   -2.05331     0.140465  -0.413094  -0.166553  
H -2.24304  -1.97387   -4.86539     0.24187   -0.322659  -0.337472  
H -0.115652 -1.80628   -3.52785    -0.468434   0.275249   0.118924  
H  0.528746  1.13522    2.31745     0.020673   0.0530664 -0.214237  
H  2.52839   1.06726    3.71079    -0.190458   0.479371   0.696076  
36
Energy=-230.556708922 Properties=species:S:1:pos:R:3:forces:R:3
C  1.30373   -2.15938   4.99537   -0.816916   -1.08734     0.428687 
N  1.55114   -2.95139   3.81127    0.0673843   1.16317    -0.290821 
C  2.00807   -4.30794   3.86138    0.176971    0.331363   -0.474468 
C  1.25338   -2.31769   2.61333    0.185036    0.162413   -2.18422  
C -0.0731517 -2.13702   2.17065    1.0578     -0.444782   -0.227466 
C -0.326718  -1.4643    0.999483  -0.217048    0.343812   -0.664406 
C  0.682794  -0.961713  0.1706     1.54139     4.73058     0.927895 
C  0.680228   0.681047 -0.364801  -0.228834   -4.13599    -2.4563   
C  1.6266     1.12814  -1.24222   -1.04221    -1.04016     2.12977  
C  1.49525    2.08534  -2.31122   -1.28646     1.13484    -0.284614 
C  1.48695    3.47684  -2.13994    0.183299   -0.82317     0.134763 
C  1.20034    4.29978  -3.19253    0.139044    0.933807   -0.813732 
C  0.934666   3.78452  -4.46765    0.0370878  -0.930309    1.94448  
N  0.58177    4.65036  -5.51784    0.651135    0.636602   -1.3645   
O -0.540305   5.09095  -5.58049   -0.0988878  -0.018956    0.196993 
O  1.47441    4.89343  -6.31733   -0.396709   -0.0325198   0.166643 
C  0.936546   2.39632  -4.63264   -0.213903    0.914014   -0.292815 
C  1.15082    1.56097  -3.56438    0.528671   -0.401501    0.188048 
C  2.00811   -1.2551    0.53048    0.0311882  -0.0110215   0.31794  
C  2.29243   -1.90179   1.70382   -1.56688    -0.728821    1.29026  
H  0.782632  -1.24253   4.73009    0.459389    0.151042   -0.120075 
H  2.15697   -1.97332   5.68427   -0.172496   -0.0841548  -0.748248 
H  0.559353  -2.74135   5.53936   -0.151612   -0.00693535  0.834361 
H  2.88718   -4.25834   4.45225    1.11664    -0.577663    0.853548 
H  1.29456   -5.00481   4.33692    0.00799388  0.211339   -0.361711 
H  2.32734   -4.64662   2.85226   -0.578053    0.16053     0.584838 
H -0.900942  -2.5476    2.71241   -0.114053   -0.0227895   0.337986 
H -1.35056   -1.40075   0.682897  -0.34368     0.43807    -0.0388303
H -0.346499   0.976442 -0.503557  -0.0529933   0.391501    0.251217 
H  2.62271    0.773597 -1.15278    0.715296   -0.641555   -0.0376875
H  1.69607    3.9163   -1.18013    0.056858   -0.100969    0.13615  
H  1.26686    5.37948  -3.03963   -0.256637   -0.31601    -0.15377  
H  0.709926   2.05416  -5.61914   -0.0839406  -0.49138    -0.286046 
H  1.10803    0.473227 -3.6995     0.0233121   0.554975    0.0749055
H  2.842     -0.874674 -0.0485297 -0.184883   -0.0560218   0.040639 
H  3.27703   -1.96354   2.08915    0.827701   -0.306022   -0.0394242
36
Energy=-230.949230883 Properties=species:S:1:pos:R:3:forces:R:3
C  5.69715  -0.421756  2.9677    -0.167275   0.0587365  -0.348312   
N  5.18097  -1.56669   2.25221   -0.503872   0.874379   -0.467801   
C  5.87089  -2.82169   2.21081    0.787722   0.537583   -0.214085   
C  3.92593  -1.41588   1.68      -1.41151   -0.655334   -1.18537    
C  2.75088  -1.35238   2.45687    0.516121  -0.469599   -0.732825   
C  1.53165  -1.15749   1.85358   -0.287648  -0.310952    0.000503803
C  1.37102  -1.05103   0.467357  -0.157613   4.70399    -0.646544   
C  0.313517  0.172866  0.0662724  0.104042  -3.94098    -1.49183    
C  0.205068  1.00321  -1.01269    1.50671   -0.787079    1.03874    
C -0.94975   1.50329  -1.72707   -1.27953   -0.330214    1.68081    
C -1.21619   2.81754  -2.13626    0.689458  -0.662024    0.212138   
C -2.43864   3.14521  -2.65159   -0.65376    0.392355   -0.943845   
C -3.44354   2.18228  -2.80949    1.90462   -0.244971    0.621594   
N -4.70587   2.54548  -3.31132   -1.34498    0.441166    0.298279   
O -4.84872   2.71387  -4.49805    0.09274    0.00507987 -0.187709   
O -5.58328   2.69494  -2.47293    0.273239  -0.157198   -0.391848   
C -3.17656   0.874641 -2.3934    -0.647726   0.645564   -0.160125   
C -1.97735   0.55374  -1.80702   -0.0904728 -0.322416   -0.313542   
C  2.51397  -1.24989  -0.323947  -0.115363   0.558341   -0.145198   
C  3.74603  -1.42133   0.249126   0.188493  -0.114963    2.17058    
H  6.67532  -0.207353  2.54372    0.502351  -0.00202296  0.419295   
H  5.71604  -0.439452  4.0797     0.0719917 -0.4265     -0.561226   
H  5.08194   0.424171  2.66008   -0.141705   0.0648944   0.223566   
H  5.72627  -3.23411   3.17695    0.0310506 -1.11529     1.09867    
H  5.50756  -3.54124   1.45509    0.159695   0.759607    0.20999    
H  6.95916  -2.61718   2.117     -0.42602   -0.297376   -0.341761   
H  2.77823  -1.49004   3.51877    0.223227   0.146048    0.295418   
H  0.664524 -1.16931   2.48642   -0.336467   0.400981    0.127686   
H -0.578002 -0.262653  0.486031  -0.704319   0.753212    0.304827   
H  1.08789   1.36799  -1.47474    1.13386    0.109475   -0.196677   
H -0.469565  3.58694  -2.04318    0.167152   0.00150886  0.073057   
H -2.59004   4.16229  -3.02062   -0.156908  -0.316517    0.252715   
H -3.98155   0.183228 -2.51807   -0.15338   -0.543553    0.0928898  
H -1.79674  -0.466565 -1.44698   -0.117802   0.560503   -0.262261   
H  2.4705   -1.15443  -1.403     -0.176389   0.0580744   0.0905565  
H  4.64105  -1.38018  -0.315662   0.520285  -0.374514   -0.620354   
36
Energy=-232.086700474 Properties=species:S:1:pos:R:3:forces:R:3
C  6.61092     0.565868  -1.24278   1.04004     0.695314  -0.91673  
N  5.53853     0.624427  -2.21428  -0.814415   -0.245944   1.62167  
C  5.72579     0.765712  -3.62715   0.987281    0.216942   0.4942   
C  4.28404     0.450394  -1.64748  -2.14246     0.267553  -0.316603 
C  3.84819    -0.799429  -1.1614   -0.0328627   1.0675    -0.309895 
C  2.61525    -0.91928   -0.566444 -1.1604     -0.13877    0.283639 
C  1.71837     0.147717  -0.440452  0.0510986   2.91542   -0.22258  
C  0.493453    0.505801   0.28276  -0.861356   -4.19095    0.717624 
C -0.297642   -0.582663   0.516861 -0.240895   -0.464584   0.695888 
C -1.5039     -0.731518   1.30576  -0.0766198   1.79484   -0.632137 
C -2.29091    -1.86173    1.56824   0.741841    0.230729  -0.329273 
C -3.46722    -1.73943    2.25282  -0.520829   -0.418055   0.648614 
C -3.90506    -0.497828   2.73107   1.08837    -0.054478  -0.715322 
N -5.13996    -0.370097   3.39173  -0.245213   -1.0832     0.0193236
O -5.4128      0.644946   3.98531  -0.0369549   0.480168   0.112048 
O -5.86025    -1.3558     3.32362  -0.326939    0.209355   0.198433 
C -3.12128     0.62779    2.46085  -0.384813   -0.0641523  0.0168073
C -1.97613     0.524305   1.71064  -0.468263    0.435465   0.84286  
C  2.08427     1.36252   -1.04247   1.47527     0.380045  -0.319477 
C  3.31597     1.519     -1.62057   1.53394    -1.42649    0.113083 
H  7.37862    -0.0843093 -1.65564   0.274812   -0.528163   0.395413 
H  6.41007     0.350194  -0.170231 -0.471939   -0.0909372 -1.1929   
H  7.04532     1.56397   -1.30446   0.450388    0.378872   0.572313 
H  5.18248    -0.0328301 -4.06484  -0.665549   -0.72271   -0.872278 
H  5.36414     1.72038   -4.04988   0.354712   -0.169185   0.262407 
H  6.79725     0.577168  -3.85382  -0.584504    0.486166   0.056332 
H  4.4464     -1.68039   -1.27709   0.336086   -0.0947185  0.0846336
H  2.31209    -1.90294   -0.261443 -0.104974   -0.242392   0.379211 
H  0.227473    1.45303    0.721726  0.693314    0.0789863 -0.582612 
H  0.00698204 -1.53104    0.151197  0.568967   -0.596735  -0.585453 
H -1.98745    -2.83683    1.22885   0.178949   -0.0753458 -0.0587098
H -4.02222    -2.64835    2.49654  -0.0310129   0.442643  -0.155736 
H -3.50836     1.55236    2.83092   0.0168568   0.53849    0.0437446
H -1.39286     1.42178    1.47061  -0.633632   -0.512531   0.295007 
H  1.45223     2.23959   -0.961047  0.0124548  -0.199702  -0.0921264
H  3.68797     2.46857   -1.90637  -0.00075381  0.700556  -0.55142  
36
Energy=-231.860660964 Properties=species:S:1:pos:R:3:forces:R:3
C -3.63894   1.30415   -2.13841    0.106683   1.03194    -0.373538  
N -2.62267   0.737575  -2.99564   -0.818877  -0.745889    0.642455  
C -2.87589   0.48764   -4.38249   -0.290592   0.535274    0.354697  
C -1.40283   0.475704  -2.38841    1.82297   -1.10356     0.0480729 
C -0.492767  1.50201   -2.06164   -0.489129  -0.814579   -0.557633  
C  0.685469  1.20429   -1.4201    -0.170115   0.00963042 -0.550039  
C  1.07053  -0.100551  -1.09166   -1.74137    1.78338     1.70589   
C  2.06148  -0.0750308  0.0239134  1.16783   -1.94201     0.374479  
C  2.14802   0.0926551  1.37661   -1.88023   -0.981865   -2.70257   
C  3.23478  -0.322261   2.23198    1.28955    0.767492   -0.00331501
C  3.32077  -1.40428    3.1194    -0.619015   0.549904   -0.712959  
C  4.46255  -1.61692    3.83942    0.780217  -0.645245    0.356401  
C  5.57964  -0.784332   3.69479   -1.4106     0.5168     -0.599144  
N  6.7286   -0.975878   4.48276    0.268151  -1.22148     0.159536  
O  7.4635   -0.049953   4.72704    0.0784908  0.326687   -0.0625357 
O  6.90183  -2.12538    4.86186    0.235207   0.219866    0.223816  
C  5.48734   0.297798   2.81455    0.240364  -0.0956084   0.733358  
C  4.3191    0.56113    2.14315    0.452855  -0.0451766  -0.328256  
C  0.237938 -1.14132   -1.53396    0.59985   -0.047265    0.906749  
C -0.954001 -0.874552  -2.15356   -0.680773   2.32366    -0.211246  
H -3.34938   1.19069   -1.09639   -0.20707   -0.444138    0.024786  
H -4.69196   0.994063  -2.31791    0.877255  -0.233035   -0.0132331 
H -3.57439   2.37764   -2.31776   -0.608007   0.623321    0.078963  
H -1.98008   0.0728201 -4.76963    0.771393  -0.547192   -0.555521  
H -3.7064   -0.218095  -4.5643     0.096303   0.423572    0.0729295 
H -3.02069   1.45992   -4.90082   -0.369408  -0.441886    0.0283074 
H -0.68081   2.52014   -2.33618   -0.329461   0.252875    0.021472  
H  1.36487   2.01618   -1.24185    0.152561   0.169313    0.396892  
H  2.88908  -0.518011  -0.504796   1.29844   -0.250235    0.630447  
H  1.30352   0.454532   1.90746   -0.870667   0.273843    0.300585  
H  2.49046  -2.07558    3.25372   -0.151656  -0.0273635  -0.127296  
H  4.51873  -2.50602    4.47179    0.0946303  0.459083   -0.0138421 
H  6.35929   0.91238    2.75463    0.242911   0.44723    -0.195812  
H  4.24703   1.43772    1.48765    0.073793  -0.499284    0.298483  
H  0.458256 -2.17487   -1.29191    0.177787   0.102401    0.0549233 
H -1.68226  -1.62497   -2.32165   -0.19026   -0.730449   -0.406295  
36
Energy=-230.503950014 Properties=species:S:1:pos:R:3:forces:R:3
C  3.47838   -4.94213   0.190682  0.41507   -1.28391   -1.04328   
N  3.20087   -4.27628  -1.0644    0.334414   1.00041    1.55492   
C  3.65895   -4.71281  -2.34957   0.849621  -0.323159   0.637314  
C  2.4063    -3.14824  -0.917891 -0.663169   1.92962   -0.850185  
C  1.02414   -3.23452  -0.652427  0.856853   0.424943  -0.638532  
C  0.281533  -2.09275  -0.469815 -0.528733   0.657805   0.242153  
C  0.819562  -0.804638 -0.570095  2.12934    2.42117    3.98832   
C  0.714525   0.457349  0.606594 -2.18157   -0.983764  -4.47122   
C  0.979518   1.71655   0.1488    0.182608  -0.304571  -0.396978  
C  0.354539   2.99221   0.43418   0.0707065 -1.04707    2.13408   
C  0.760253   4.29342   0.105703  0.193509  -0.822883  -0.23668   
C  0.0819782  5.37259   0.598322 -0.498637   0.824315  -0.427286  
C -1.04353    5.21296   1.4167    1.00937   -0.832019  -0.80107   
N -1.69931    6.34227   1.93775  -0.385468  -0.0894075  0.882891  
O -1.766      7.3452    1.26933   0.0776015  0.381402  -0.27948   
O -2.14558    6.22531   3.07011  -0.11373    0.121203  -0.21365   
C -1.44042    3.91409   1.74801   0.0565674  0.532111   0.341762  
C -0.720816   2.82699   1.31754  -0.937828   0.381013   0.1327    
C  2.16225   -0.703896 -0.968953  0.395524  -0.488542  -0.0641572 
C  2.93364   -1.82348  -1.13406  -0.829933  -1.92743    0.188597  
H  2.54984   -5.3216    0.61064  -0.164315   0.286082   0.475873  
H  4.1097    -4.43748   0.954873 -0.548435   0.195158  -0.649821  
H  4.00762   -5.83684  -0.138124  0.344613  -0.255701   0.431108  
H  2.81156   -5.15896  -2.80488  -0.869552  -0.528471  -1.08191   
H  4.04293   -3.91453  -3.01001   0.0421843 -0.263358   0.516701  
H  4.39673   -5.52896  -2.19295  -0.122115   0.722734  -0.268147  
H  0.521284  -4.17987  -0.624236  0.0285568 -0.308842   0.113707  
H -0.774936  -2.21388  -0.322442 -0.320095   0.0893889  0.415071  
H -0.0921229  0.311158  1.30561   0.356245  -0.451372   0.204708  
H  1.72056    1.84916  -0.598999  0.530471  -0.208129  -0.820549  
H  1.61295    4.46237  -0.528689  0.141938  -0.113883  -0.0873531 
H  0.384933   6.36951   0.269816 -0.123709  -0.242415   0.372213  
H -2.29247    3.84733   2.38923  -0.336928  -0.30219    0.297538  
H -1.01898    1.81545   1.61945  -0.0165124  0.835963  -0.153447  
H  2.65354    0.259899 -1.04027  -0.0985478 -0.239437   0.00784309
H  3.98579   -1.7719   -1.24386   0.72409    0.213232  -0.453748  
36
Energy=-230.684451899 Properties=species:S:1:pos:R:3:forces:R:3
C  6.36372  -0.66734    1.75875    1.2445     0.825039    0.804748  
N  5.50866   0.404466   2.22339   -0.141638  -1.67196    -0.477184  
C  5.8473    1.27448    3.30876    0.362653  -0.11955    -0.476738  
C  4.34588   0.533534   1.47733   -2.09032    0.865706   -0.0974672 
C  4.3454    1.0858     0.179908  -0.402155  -0.0260362   1.17812   
C  3.17868   1.15455   -0.542929  -0.876422  -0.0756473  -0.635911  
C  1.94181   0.731021  -0.0433907 -1.60284   -4.61757    -0.0144044 
C  0.789601 -0.367628  -0.695633  -0.246849   5.12548     0.0678699 
C -0.483851 -0.105589  -0.277251   2.08574   -0.68439    -0.15194   
C -1.73365  -0.315749  -0.963968  -0.214372  -0.984012   -1.36215   
C -2.4338   -1.52979   -1.00352    0.398537   0.481176    0.227983  
C -3.52541  -1.67056   -1.81339   -1.06054   -0.352573   -0.00902729
C -3.98898  -0.608907  -2.60079    1.20029   -0.391232    1.07375   
N -5.09079  -0.799474  -3.45315   -0.158708   0.746076   -0.70317   
O -5.78872  -1.77285   -3.30313   -0.221103  -0.31221     0.0500238 
O -5.25195   0.0504243 -4.31731   -0.219651  -0.243166    0.0946984 
C -3.28376   0.597598  -2.56423   -0.38432   -0.452722   -0.370362  
C -2.14368   0.723734  -1.80976    0.0173871  0.410341    0.413886  
C  1.90608   0.307478   1.29504    0.639696  -0.0184944   0.418404  
C  3.05588   0.204964   2.03207    1.92768    0.567279   -0.762618  
H  6.75018  -0.417214   0.773542  -0.158693  -0.388081   -0.468393  
H  6.01117  -1.7207     1.81666   -0.331522   0.846862   -0.0744246 
H  7.22772  -0.570357   2.41663    0.311814  -0.479345    0.0576985 
H  4.92361   1.62586    3.69315   -0.866512   0.450539    0.671332  
H  6.40481   0.77029    4.11861   -0.103364   0.22181    -0.53276   
H  6.38134   2.16516    2.91322    0.220246  -0.325812    0.381327  
H  5.23729   1.49296   -0.251445   0.315473  -0.0562028  -0.040324  
H  3.22506   1.63133   -1.50368   -0.0588371 -0.191338   -0.508532  
H  0.953546 -0.690085  -1.71044    0.277835  -0.204568    0.137122  
H -0.637224  0.287896   0.696186   0.0316836  0.711859    0.66092   
H -2.11917  -2.36835   -0.406937   0.15063    0.00997808  0.116846  
H -4.08547  -2.60759   -1.77048    0.157361   0.309262   -0.312748  
H -3.66692   1.36896   -3.19652    0.074124   0.49394    -0.188601  
H -1.57656   1.66261   -1.82282   -0.286004  -0.480706    0.0284813 
H  0.988991 -0.0609961  1.7406     0.209986   0.0747366  -0.0613621 
H  3.08293  -0.288873   2.96862   -0.201787  -0.0644724   0.864905  
36
Energy=-231.302931703 Properties=species:S:1:pos:R:3:forces:R:3
C  1.19576   -4.97229  -1.95834   -0.932864  -0.698583   0.0471141
N  0.468786  -3.96436  -2.69693    1.36808    0.0318478  0.344918 
C -0.139377  -4.22356  -3.96748    0.608656  -0.726038   0.137916 
C  0.401134  -2.72069  -2.08537   -0.201231   2.19179   -0.242247 
C -0.447183  -2.47084  -0.987082   0.28011    0.070138  -1.08411  
C -0.451163  -1.2371   -0.381837  -0.411924   0.122544  -0.291761 
C  0.332304  -0.164652 -0.823192   2.76093   -1.03918    2.68365  
C  0.790769   0.68227   0.44946   -0.255616   1.85639   -2.52989  
C  1.93316    1.11656   1.05915   -1.73285   -2.20483   -1.66986  
C  2.15733    2.28501   1.87438   -1.38963    1.08076    0.434864 
C  2.00799    2.34285   3.26722    0.197144  -0.349053  -0.708917 
C  2.0842     3.5409    3.92006    0.573243   0.655381   0.893031 
C  2.33739    4.73196   3.22778   -0.490527  -1.39189   -0.857451 
N  2.35316    5.96607   3.90185    0.662686   0.0953924  1.10108  
O  1.90069    6.95426   3.37664   -0.0758456  0.105656  -0.309007 
O  2.85939    5.93465   5.01442   -0.230636   0.257272  -0.062011 
C  2.47828    4.67113   1.83825   -0.290235   0.393937   0.60308  
C  2.32987    3.48259   1.16724    0.439215  -0.199888  -0.294317 
C  1.07681   -0.360024 -1.99775    0.477559   0.383858   0.6906   
C  1.1198    -1.5851   -2.60858   -1.25458   -1.73404    0.908662 
H  1.55363   -4.56046  -1.01767    0.372255   0.17088   -0.268198 
H  1.9873    -5.53812  -2.49733   -0.332379   0.717331   0.107152 
H  0.423895  -5.68294  -1.66184    0.0816699 -0.825141   0.185648 
H -1.1479    -3.91245  -3.86494   -1.2378     0.419878  -0.303958 
H  0.316851  -3.68791  -4.81943    0.0597628 -0.356029   0.211213 
H -0.164765  -5.32412  -4.1194     0.289721   0.707404  -0.15492  
H -1.12622   -3.21729  -0.627849   0.0310695 -0.401127   0.0954888
H -1.15318   -1.08518   0.416039   0.0984914  0.0860725  0.503695 
H -0.0856072  1.30861   0.467998  -0.224669   0.670957   1.20424  
H  2.81758    0.536712  0.972483   0.741366  -0.671577  -0.363121 
H  1.82298    1.45094   3.84024   -0.0234107 -0.164925  -0.0777044
H  2.02862    3.54128   5.01115   -0.167566   0.241151  -0.36789  
H  2.65142    5.60877   1.35609    0.0454443  0.259115  -0.484156 
H  2.40136    3.45612   0.0729508 -0.0242018 -0.0008787  0.561553 
H  1.7281     0.416557 -2.38259   -0.0817354  0.0756547  0.169949 
H  1.81657   -1.80911  -3.37413    0.270298   0.169758  -0.814332 
36
Energy=-230.489626736 Properties=species:S:1:pos:R:3:forces:R:3
C -3.18227   3.03975    1.86266  -1.22364   -0.462828    0.668632   
N -2.56447   1.91001    2.52174   0.765798   1.12547    -0.917237   
C -2.88962   1.48205    3.84949  -0.248779   1.04853     0.0621531  
C -1.61246   1.25512    1.75356   1.8734    -1.28769    -0.0553103  
C -1.96662   0.405706   0.685212  0.582396   0.347371    1.17471    
C -0.99161  -0.188774  -0.079251  1.14722   -0.477193   -0.873194   
C  0.377169 -0.0293809  0.165287  2.64533    3.5417     -0.166836   
C  1.79812   0.285159  -0.608155 -2.07225   -4.81213    -0.598935   
C  2.56461  -0.83613   -0.464675 -0.98339   -0.0320789  -0.555514   
C  3.57147  -1.36065   -1.36125   1.41435    1.37973     0.280481   
C  3.75149  -2.64726   -1.88841  -0.657081   0.631129    0.712508   
C  4.81603  -2.91685   -2.70167   0.423777  -0.298786   -1.03054    
C  5.73568  -1.91976   -3.05099  -1.20454    0.0987484   1.4558     
N  6.85991  -2.22969   -3.83682   0.0864383 -0.352711   -1.39325    
O  7.97135  -2.10214   -3.38346   0.0793052  0.187323    0.216856   
O  6.60628  -2.61402   -4.96953   0.246817  -0.0822222   0.250842   
C  5.55693  -0.640065  -2.51735   0.678195  -0.540446   -0.150304   
C  4.53242  -0.379742  -1.64127   0.150991   0.344382   -0.70509    
C  0.739654  0.701902   1.30804  -0.867556   0.468321    0.867693   
C -0.208271  1.32621    2.07449  -2.15318    0.00241411 -0.385818   
H -3.16788   2.89666    0.784765  0.444905   0.193417   -0.000485284
H -2.86099   4.0638     2.15477   0.273659  -0.639753   -0.124599   
H -4.23334   2.93271    2.13188  -0.472555   0.560514   -0.000110746
H -3.36615   0.542594   3.72797  -0.505811  -1.32056     0.327158   
H -2.02665   1.36181    4.52897  -0.284742   0.344756   -0.262244   
H -3.65912   2.1737     4.25502   0.748923  -0.274531    0.0102251  
H -2.99136   0.17848    0.471663 -0.286813   0.136213   -0.0425904  
H -1.31574  -0.866472  -0.846183  0.0255027  0.0172324  -0.545156   
H  1.95435   0.922853  -1.46233  -0.524905   0.237537    0.271181   
H  2.35726  -1.50524    0.332338 -0.633008  -0.542397    0.583695   
H  3.06317  -3.44089   -1.65505  -0.174183   0.0113597   0.082565   
H  4.88942  -3.91176   -3.14701   0.210997   0.326016    0.21898    
H  6.29541   0.0787505 -2.79943   0.204961   0.522779    0.0922588  
H  4.42846   0.617961  -1.19736   0.0876442 -0.530059   -0.290675   
H  1.78084   0.889931   1.54455  -0.134846  -0.112742    0.0409894  
H  0.046291  2.03469    2.81948   0.336681   0.241181    0.781175   
36
Energy=-232.012206515 Properties=species:S:1:pos:R:3:forces:R:3
C  1.75169   -0.111449   5.38013  -0.311862  -0.0570432 -0.366778 
N  1.85439    1.15358    4.68876  -0.527492  -0.866948   0.0221565
C  2.12185    2.37521    5.3873   -0.345774  -0.430488   0.724534 
C  1.76105    1.10724    3.30513  -0.256307   0.989624  -1.76678  
C  2.78945    0.572502   2.50217  -0.611887   0.739801   0.439081 
C  2.63831    0.504405   1.13799   0.207915   0.376649   0.305968 
C  1.50606    0.981517   0.467814 -0.161711  -2.8271     1.02963  
C  1.37026    0.273569  -0.851817 -1.26832    1.44612   -1.04913  
C  0.901747  -0.88089   -1.41138   1.11666    1.94134    1.85483  
C  0.726951  -1.11207   -2.81692  -0.257794   0.492213  -0.510885 
C  1.5012    -0.473231  -3.79573  -0.18563   -0.179767   0.454327 
C  1.23933   -0.673659  -5.12185   0.244443  -0.0419975 -0.979848 
C  0.216824  -1.53508   -5.53951   0.487593   0.881075   1.54374  
N -0.0644584 -1.67478   -6.91002  -0.100523  -1.16505   -0.71417  
O -0.266371  -0.690477  -7.57895   0.122572   0.300197  -0.0152912
O -0.0887843 -2.82294   -7.32978  -0.158984   0.291054  -0.0193243
C -0.557725  -2.16437   -4.56053   0.1018     0.24423   -0.765168 
C -0.348704  -1.9111    -3.22746   0.203985  -0.489559   0.400975 
C  0.537008   1.63966    1.24231  -0.226956  -0.585409  -0.811209 
C  0.648337   1.70125    2.60597   1.87225   -1.09982    1.08991  
H  0.903898  -0.0291092  6.05615   0.112314  -0.145745   0.646619 
H  2.65226   -0.526124   5.88435  -0.317659   0.605064  -0.180292 
H  1.42732   -0.835805   4.6326    0.209621  -0.185308  -0.0288332
H  3.12877    2.61156    5.15349   1.24673    0.876176  -0.101994 
H  1.47819    3.22828    5.10652   0.0218414 -0.526251   0.186669 
H  2.09518    2.16099    6.47742  -0.337794   0.321875  -0.634867 
H  3.71552    0.245377   2.92961   0.103204  -0.233575   0.328471 
H  3.47223    0.136902   0.570502  0.0330418 -0.384733  -0.274213 
H  1.54101    1.13113   -1.48119   0.146661  -0.127525  -1.43026  
H  0.658181  -1.6989    -0.780927 -0.324537  -0.515638   0.556994 
H  2.30376    0.188527  -3.51992   0.0888357 -0.0533523  0.153027 
H  1.90293   -0.21229   -5.85691  -0.427222  -0.0733829  0.0952997
H -1.33579   -2.79595   -4.93109  -0.425775  -0.318015   0.154003 
H -0.990941  -2.37921   -2.47136   0.324544   0.214325  -0.396014 
H -0.378819   2.00989    0.795607  0.121779  -0.061854  -0.15998  
H -0.152377   2.01688    3.22321  -0.519558   0.648828   0.218807 
36
Energy=-233.890503596 Properties=species:S:1:pos:R:3:forces:R:3
C  1.242      3.90483   -4.19767   0.209808     0.55293    0.351338  
N  0.91729    2.51476   -4.26011  -0.742912     0.204099  -1.12353   
C  0.0174028  2.115     -5.33871   0.653673     0.406768  -0.203547  
C  1.04079    1.73949   -3.16617   0.155693    -1.10039    1.13568   
C  1.06718    2.26461   -1.85918  -0.216016    -0.508688   0.0986396 
C  1.15371    1.43193   -0.76586   0.516417     0.0595623  0.472746  
C  1.31904    0.0416054 -0.869459 -0.325749     0.555606  -0.232449  
C  1.41902   -0.832419   0.274763  0.357444     0.107819  -0.275921  
C  1.45756   -0.468199   1.57568  -0.337295     0.89491   -0.711128  
C  1.47984   -1.29656    2.72611   0.209621    -1.1187     0.244821  
C  1.82649   -2.66455    2.71637   0.215608     0.227861   0.14938   
C  1.91175   -3.40212    3.87242  -0.563587    -0.205034   0.329177  
C  1.53416   -2.81951    5.08923   0.289032     0.0012866 -0.224476  
N  1.57832   -3.60168    6.30214   0.00189343   0.247947  -0.64089   
O  1.76513   -4.79779    6.21313   0.0464986   -0.098978  -0.190964  
O  1.42184   -3.01435    7.34604  -0.109337     0.318216   0.52027   
C  1.18308   -1.4663     5.11404   0.0527219   -0.387625   0.321498  
C  1.15032   -0.733391   3.95579   0.189261    -0.284743   0.216778  
C  1.30911   -0.463067  -2.18522   0.0638625   -0.396817   0.721059  
C  1.18861    0.330547  -3.28928  -0.131775     0.767724   0.273452  
H  1.92109    4.16224   -5.00632   0.000995422  0.0305883 -0.376018  
H  1.80818    4.07637   -3.27164  -0.271251     0.181362  -0.334551  
H  0.370824   4.59127   -4.25349   0.271458    -0.403494   0.143946  
H  0.563372   2.0701    -6.30354  -0.31186      0.118317   0.403704  
H -0.428175   1.15742   -5.14294   0.0388876   -0.471955   0.14788   
H -0.818387   2.81925   -5.41154   0.189874     0.172365  -0.11555   
H  0.912969   3.3145    -1.68331   0.0247008    0.0873051  0.00774649
H  1.18479    1.86179    0.235498 -0.175534     0.0632412 -0.367445  
H  1.5324    -1.86585   -0.017059 -0.117354    -0.222773   0.217761  
H  1.36574    0.597297   1.82456   0.00167994  -0.396197  -0.210671  
H  2.10731   -3.1183     1.79299   0.0992464   -0.205006  -0.405538  
H  2.17189   -4.45769    3.88857   0.0522571    0.267876  -0.170122  
H  0.956557  -1.02002    6.06328  -0.145961     0.116264   0.202405  
H  0.885906   0.295309   3.96037  -0.189538     0.62183    0.250532  
H  1.40575   -1.5344    -2.27933   0.0646421   -0.085176  -0.265908  
H  1.23565   -0.112011  -4.26031  -0.0671047   -0.118304  -0.360099  
36
Energy=-232.729205257 Properties=species:S:1:pos:R:3:forces:R:3
C  6.44762    1.71413    1.75582    0.518143   -0.484829   -0.797922  
N  5.21076    1.49363    2.43708    1.16741     0.338145    1.94988   
C  5.31791    1.05114    3.8248    -0.06095     0.86561     0.0375932 
C  4.07235    1.27323    1.75266   -1.58431    -0.169849   -0.827017  
C  4.06063    0.806282   0.423564  -0.183529   -0.00245699  0.430419  
C  2.87248    0.555131  -0.225601  -0.298684    0.231338   -0.35031   
C  1.61598    0.832569   0.335905   2.05201    -1.23549     0.136035  
C  0.449211   0.445745  -0.442261  -1.48113    -0.0243529  -0.170871  
C  0.0447512 -0.721627  -0.990145   2.27338     0.174772    2.15792   
C -1.18794   -1.17966   -1.54387   -2.15377     0.752814   -0.885048  
C -2.39464   -1.37451   -0.838497   0.728747    0.517875   -0.19285   
C -3.58837   -1.58984   -1.48377   -0.40826    -0.719649   -0.77422   
C -3.60026   -1.73666   -2.87694    0.665501    0.520639    0.438314  
N -4.84313   -2.00608   -3.56075   -0.354124    0.211691   -0.187173  
O -5.63043   -1.0947    -3.71263    0.307277   -0.00383077  0.221422  
O -5.03148   -3.13702   -3.94109    0.17593    -0.244549   -0.0444468 
C -2.4114    -1.5517    -3.5893    -0.926464   -0.416396   -0.0820697 
C -1.23784   -1.28948   -2.9307    -0.241773   -0.117902    0.333081  
C  1.64854    1.31669    1.659     -1.11876    -0.207032   -1.00998   
C  2.80745    1.54232    2.34405    0.879352   -0.248405   -0.564352  
H  6.39083    2.61421    1.14921   -0.0535212   0.317233   -0.0154646 
H  6.56566    0.885769   1.04351    0.728199    0.00223276  0.0889746 
H  7.34378    1.79822    2.40627   -0.850611   -0.182052   -0.258076  
H  4.70837    1.70052    4.48643    0.412629   -0.325303   -0.193668  
H  4.99826    0.0323564  3.94204   -0.431449   -0.577075    0.00729416
H  6.36626    1.06908    4.14173   -0.292911    0.289511   -0.0431429 
H  4.97493    0.535058  -0.0739035  0.0793164   0.136489   -0.0913146 
H  2.88803    0.205814  -1.25817    0.116336   -0.0565125   0.284762  
H -0.145233   1.34181   -0.540727  -0.905713   -0.0905695  -0.176598  
H  0.69443   -1.60101   -0.888873   0.365667    0.356262    0.161572  
H -2.39303   -1.27278    0.223114   0.0513082   0.0437653   0.497072  
H -4.5288    -1.74732   -0.961321   0.322742    0.160138    0.108154  
H -2.44997   -1.60633   -4.66032    0.100286   -0.0632579  -0.267371  
H -0.327807  -1.14638   -3.4594     0.42788     0.121867   -0.513116  
H  0.68819    1.50676    2.1146    -0.0228835   0.115152    0.238035  
H  2.76244    1.95476    3.32835   -0.00327271  0.0139811   0.354479  
36
Energy=-233.068654672 Properties=species:S:1:pos:R:3:forces:R:3
C -0.234545   1.5923    -5.28947  -0.388364    0.328784  -0.820469 
N  0.475536   0.430634  -4.85362   0.0842336  -0.373587  -0.533225 
C  0.555902  -0.70095   -5.77344  -0.00909191  0.857063  -0.272569 
C  0.654992   0.238721  -3.53303   0.517304   -0.470284   1.72987  
C -0.164264   0.840157  -2.55745   0.331746   -0.568485   0.0542527
C  0.0290353  0.584     -1.21834   0.526686    0.359372   1.20833  
C  1.09029   -0.19457   -0.729839 -0.0316099  -0.610595  -1.4745   
C  1.37112   -0.628677   0.631062  0.00442713  1.18418    1.43101  
C  1.68507    0.271502   1.589    -0.455644    2.42333   -0.884018 
C  1.89114    0.276534   3.00924  -0.0678043  -1.76485    0.860423 
C  1.63627    1.25954    3.98923  -0.20292    -0.267976  -0.836862 
C  1.70855    0.983448   5.33322   0.607935   -0.294283   0.425256 
C  2.15907   -0.274736   5.75349  -0.199575   -0.0239525 -0.337973 
N  2.28418   -0.560236   7.16337   0.0848849  -0.166408  -0.449276 
O  3.08004   -1.40548    7.51789   0.0272363  -0.0871842 -0.264809 
O  1.57667    0.0651821  7.91665  -0.266521    0.3806     0.259786 
C  2.42074   -1.25753    4.79396   0.224058    0.0247308  0.664126 
C  2.2964    -0.977496   3.45759   0.0306137  -0.0838397  1.00573  
C  1.91014   -0.772362  -1.7198   -0.1813     -0.107559   0.617935 
C  1.72439   -0.56848   -3.05667  -0.70356     0.565334  -0.164932 
H -1.06261    1.26951   -5.91514  -0.467607    0.074037  -0.135393 
H  0.42975    2.16436   -5.95201  -0.0605967   0.227945   0.197651 
H -0.645669   2.24664   -4.49193   0.648518   -0.556364  -0.584887 
H  1.13088   -0.424683  -6.68122  -0.355185   -0.103336   0.405193 
H  1.02104   -1.55032   -5.30862   0.326479   -0.133723   0.270715 
H -0.450527  -1.03197   -6.05153  -0.063318    0.182454  -0.218475 
H -1.02153    1.42464   -2.8411   -0.0307482   0.0364064  0.0668659
H -0.609656   1.07041   -0.480815 -0.0250155  -0.183183  -0.215718 
H  1.3159    -1.68343    0.855648 -0.0261328  -0.0823846 -0.104117 
H  1.75705    1.33087    1.30933  -0.346968   -0.180893  -0.800556 
H  1.30084    2.22277    3.67772  -0.128693    0.497507  -0.187358 
H  1.5214     1.72562    6.10543  -0.0911572  -0.0563332 -0.337024 
H  2.70515   -2.23436    5.13522   0.158512   -0.24058    0.0822872
H  2.49152   -1.71471    2.71827   0.15976    -0.560289  -0.176911 
H  2.7132    -1.39805   -1.35983   0.172167   -0.0541516 -0.205994 
H  2.41104   -0.99869   -3.75266   0.197251   -0.171502  -0.274363 
36
Energy=-232.992490747 Properties=species:S:1:pos:R:3:forces:R:3
C -4.58445   0.958488 -0.705165  -0.134138    0.336513   -0.879198   
N -3.63798   0.746404  0.344115  -1.34014     0.64082     1.03324    
C -4.03652   1.21771   1.66778   -0.303542   -0.921243   -0.0102206  
C -2.3331    0.566065  0.0652587  1.64979    -0.347608   -0.227146   
C -1.74783   0.984877 -1.14582    0.385061   -0.200462    0.440893   
C -0.400056  0.817432 -1.37314    0.64568    -0.486382   -0.46708    
C  0.452074  0.144828 -0.48289    0.446622    1.37169     1.17057    
C  1.93366   0.294061 -0.566005  -0.543128   -1.39455    -0.211384   
C  2.8415   -0.232365  0.285594  -2.35674     1.0036      0.691353   
C  4.25046  -0.408567  0.165811   2.05426     0.342772   -0.832099   
C  5.30197   0.449291  0.553175  -0.797233   -0.47028     0.207855   
C  6.6215    0.105603  0.384391   0.628927   -0.40493    -0.584505   
C  6.94264  -1.07672  -0.295025  -0.614569    0.0781021   0.244216   
N  8.32619  -1.42343  -0.519766  -0.0463072  -0.122374   -0.264545   
O  8.67898  -1.70956  -1.64546   -0.354819   -0.0252219   0.0532793  
O  9.06004  -1.41095   0.439635   0.110262    0.185692    0.351979   
C  5.91138  -1.93446  -0.689786   0.912292    0.119048   -0.0800982  
C  4.60102  -1.59663  -0.469372   0.352712    0.201399    0.200882   
C -0.155362 -0.28332   0.714491   0.679899   -0.113903   -0.339078   
C -1.4804   -0.101067  0.987179  -0.417326    0.327065   -0.699438   
H -5.17214   0.058826 -0.868209  -0.306822   -0.252618    0.127543   
H -4.01657   1.11164  -1.63336   -0.661453    0.164062    0.170928   
H -5.28968   1.79981  -0.53758    0.597447   -0.344328   -0.0378397  
H -3.89481   0.417124  2.42275   -0.217917    0.446151   -0.307942   
H -3.47582   2.0841    1.9658     0.570115    0.404431    0.174316   
H -5.08417   1.53693   1.64971    0.161691   -0.399887    0.000751413
H -2.31726   1.53851  -1.87123    0.0758282   0.00416129 -0.131953   
H  0.028367  1.13833  -2.32284   -0.161237    0.168524    0.220958   
H  2.23541   0.696761 -1.52139    0.321102    0.07894    -0.0132829  
H  2.49343  -0.60505   1.25802   -0.105471   -0.00820926 -0.333058   
H  5.06609   1.35548   1.06362   -0.153225    0.471866    0.148516   
H  7.44749   0.752168  0.67048   -0.340492   -0.0304013   0.0983098  
H  6.17726  -2.86495  -1.15351   -0.00466544 -0.205515   -0.212483   
H  3.80797  -2.23901  -0.76363   -0.330683   -0.524366   -0.249831   
H  0.494475 -0.776317  1.42204   -0.24284    -0.0763372   0.206511   
H -1.88725  -0.491935  1.89419   -0.158951   -0.0162193   0.339081   
36
Energy=-232.746896394 Properties=species:S:1:pos:R:3:forces:R:3
C  1.6052     4.33193   3.89279   -0.541596   -0.347505     0.738863 
N  1.8931     4.21574   2.49793   -0.204263    2.10514     -0.127204 
C  1.71914    5.44133   1.72281   -0.235707   -0.483833    -0.169275 
C  1.87006    3.0167    1.88574    0.057549   -1.58418     -0.84721  
C  1.17021    1.90961   2.40462    0.20521     0.146642    -0.48945  
C  1.13933    0.712592  1.72464    0.30912    -0.477554     0.0630601
C  1.86508    0.479091  0.545727  -1.87596     1.55471      0.802075 
C  1.61629   -0.803854 -0.109806   0.412871   -1.11595     -1.2202   
C  0.597162  -1.30551  -0.842086   0.117338    3.20292      0.578649 
C  0.427414  -2.42455  -1.71573    1.09558    -2.06059     -0.473774 
C  0.716711  -2.48938  -3.09549    0.190968    0.292866     0.727084 
C  0.749045  -3.68184  -3.77721   -0.689737   -0.554645    -0.138432 
C  0.373039  -4.8603   -3.11957    0.338257    0.406062     0.121726 
N  0.361953  -6.11116  -3.84077    0.136541    0.372763     0.0941243
O  0.848653  -6.14258  -4.95237    0.00753982  0.204999     0.0154149
O -0.139836  -7.06294  -3.2917    -0.192029   -0.328071     0.269622 
C  0.0784041 -4.81114  -1.75362   -0.15989    -0.515611    -0.599923 
C  0.0983722 -3.61783  -1.07881    0.0357319  -0.162579    -0.432778 
C  2.574      1.59259   0.0521956 -0.202829   -1.52608     -0.49991  
C  2.5963     2.80348   0.681899  -0.540332    0.039173     0.984945 
H  2.50805    4.18179   4.47903    0.334952    0.131696     0.139684 
H  0.941259   3.49656   4.1552    -0.090407    0.622368     0.406901 
H  1.15498    5.29855   4.20294    0.202158   -0.620847    -0.476721 
H  0.88278    6.05013   2.12388    0.369693   -0.387352    -0.244887 
H  2.61592    6.03261   1.72503    0.52907     0.461088     0.234023 
H  1.53343    5.19212   0.672461  -0.236928   -0.000701163  0.213698 
H  0.55931    2.0063    3.28464    0.0156236  -0.138188     0.0828499
H  0.601309  -0.133952  2.15167   -0.0571375   0.308808    -0.0819988
H  2.5164    -1.37672   0.0564117  0.176932   -0.772843    -0.537244 
H -0.310296  -0.699032 -0.96191    0.257897    0.471198     0.301409 
H  0.995851  -1.59556  -3.60592    0.117694    0.46009     -0.206916 
H  0.964489  -3.75536  -4.84039    0.069075    0.204167     0.263331 
H -0.147298  -5.73231  -1.25157   -0.122654   -0.211659     0.136173 
H -0.122859  -3.56624  -0.0412387 -0.0972263  -0.194744     0.635446 
H  3.11333    1.43633  -0.870122   0.144743    0.185558    -0.10439  
H  3.19224    3.59288   0.278571   0.122151    0.312695    -0.158768 
36
Energy=-233.122135039 Properties=species:S:1:pos:R:3:forces:R:3
C -1.72843   -4.69279   -1.36647     0.511668  -0.606221    0.536575  
N -1.80524   -3.36853   -1.89775    -0.566642  -0.932505   -1.51103   
C -2.23234   -3.2794    -3.29158     0.364711   0.104456    0.132793  
C -1.11275   -2.36059   -1.33429     0.694237   1.26648     0.634336  
C  0.0150549 -2.57419   -0.517523    0.0442326  0.578331   -0.215946  
C  0.718732  -1.51237    0.00551363  0.132128  -0.00219234  0.485874  
C  0.319229  -0.175185  -0.147448    0.625116  -1.2215     -0.536419  
C  1.122      0.882506   0.42591    -0.218765   0.69527     0.314858  
C  2.43538    0.917171   0.742708    1.15051   -2.60272    -0.324787  
C  3.34711    1.87226    1.30332    -0.875426   1.52091     0.196627  
C  4.68606    1.77701    1.73899    -0.595421  -0.403519   -0.671068  
C  5.41053    2.88317    2.11223    -0.148069   0.601544    0.455044  
C  4.77676    4.13093    2.17575     0.0570025 -0.3527     -0.419814  
N  5.5189     5.29151    2.60841    -0.0153987 -0.259134   -0.228038  
O  6.65414    5.43658    2.2038      0.0323036 -0.305597   -0.0437111 
O  4.96257    6.05634    3.35987    -0.390789   0.270897    0.185524  
C  3.44865    4.24019    1.75239     0.378581   0.439366    0.398878  
C  2.75608    3.13218    1.33717     0.667793   0.874714    0.436431  
C -0.82169    0.0173598 -0.951959    0.600259   0.774187    0.68384   
C -1.52115   -1.01057   -1.51535     0.415485  -0.806409    0.143478  
H -2.60414   -4.90579   -0.758927   -0.392109  -0.104915    0.0159924 
H -0.875948  -4.71795   -0.673541   -0.318294  -0.553158   -0.327646  
H -1.63659   -5.49848   -2.12521     0.0944057  0.631942    0.330976  
H -2.13183   -4.26003   -3.80074     0.0217861  0.613985    0.342832  
H -3.25196   -2.94934   -3.36421    -0.739529  -0.0258955  -0.0202488 
H -1.63951   -2.52119   -3.81455     0.124079  -0.222594    0.00463783
H  0.4124    -3.5633    -0.373402    0.080399  -0.00244238  0.129342  
H  1.58108   -1.70228    0.644854   -0.181747  -0.0910505  -0.27507   
H  0.475799   1.72056    0.640554    0.128092   0.500878    0.0421957 
H  3.04904    0.0315043  0.531359   -0.607069  -0.354276   -0.234735  
H  5.17376    0.829312   1.70182     0.214368  -0.514417    0.0454123 
H  6.44093    2.8332     2.45567    -0.219191  -0.209378   -0.208366  
H  2.99756    5.21387    1.74883    -0.16692    0.23887     0.064408  
H  1.74708    3.20101    1.01259    -0.41209    0.380967   -0.13554   
H -1.12375    1.043     -1.1029     -0.249689   0.0520016  -0.12117   
H -2.40503   -0.79759   -2.07603    -0.240005   0.0258257  -0.306469  
36
Energy=-233.391684864 Properties=species:S:1:pos:R:3:forces:R:3
C  2.06588    0.932565  -5.56743  -0.10603     -0.69789   -0.232233 
N  2.1166     1.8636    -4.48472   0.819276     0.677125  -1.0848   
C  2.89211    3.07805   -4.72333  -0.553838     0.181876   0.70529  
C  1.89226    1.44886   -3.22351  -0.369207    -0.320792   1.69661  
C  2.01983    0.102108  -2.83026   0.105637     0.429454   0.366371 
C  1.82078   -0.272252  -1.52013  -0.767732    -0.526313   0.727814 
C  1.38928    0.617337  -0.523383  0.587891     0.755803  -0.857772 
C  1.18449    0.345197   0.884782 -0.436007    -1.3803     0.408785 
C  0.563471  -0.772391   1.3228   -0.88843     -0.0862028 -2.00662  
C  0.219137  -1.26954    2.61857   0.3301       0.372233   1.69381  
C -1.01073   -1.68935    3.16888   0.526485    -0.145892  -0.777047 
C -1.10259   -2.19907    4.44147   0.19212      0.352928   0.676588 
C  0.0303797 -2.19947    5.2655   -0.132129    -0.145164  -0.427793 
N -0.0686866 -2.69197    6.61921  -0.103049     0.185051  -0.447697 
O -1.17247   -2.83859    7.10261  -0.118089     0.0329225 -0.175391 
O  0.963992  -2.92907    7.1993    0.471221    -0.0572786  0.22815  
C  1.25512   -1.78143    4.73606  -0.188835    -0.309113   0.621497 
C  1.33649   -1.32082    3.44727  -0.250414    -0.20037    0.735208 
C  1.2491     1.95629   -0.94001   0.0856359   -0.353407   0.619563 
C  1.47358    2.36755   -2.2221    0.296589    -0.627745  -0.601966 
H  1.44965    1.33208   -6.36868  -0.0148301    0.264209  -0.254388 
H  1.54273    0.0332127 -5.2139    0.294143     0.16662   -0.288951 
H  3.05302    0.663603  -5.99924  -0.34026      0.0568645  0.344226 
H  3.6018     3.26325   -3.89085  -0.435468    -0.0513615 -0.402687 
H  3.43994    3.02342   -5.64568   0.292812    -0.328112  -0.342953 
H  2.21213    3.92952   -4.83479   0.076395     0.119417   0.208562 
H  2.37846   -0.6421    -3.51911   0.000600062 -0.0578425 -0.0586604
H  1.91311   -1.32219   -1.24161   0.18095      0.209758  -0.127678 
H  1.5246     1.10034    1.57765  -0.168007     0.0819999  0.0734177
H  0.209632  -1.50036    0.580839  0.0570493    0.476556  -0.281188 
H -1.88002   -1.68448    2.55107  -0.426359     0.0835658 -0.31285  
H -2.03939   -2.52381    4.88767   0.139398     0.0527626 -0.303363 
H  2.12484   -1.84646    5.36128   0.219752     0.0604097  0.173861 
H  2.26038   -1.00071    3.0324    0.633792     0.130024  -0.0290051
H  0.94618    2.6576    -0.176885 -0.0762918    0.23598   -0.119188 
H  1.30344    3.38958   -2.48188   0.0651298    0.362221  -0.147514 
36
Energy=-232.924918065 Properties=species:S:1:pos:R:3:forces:R:3
C  2.41705   5.55699    1.04891   0.220989   0.914982    -0.102724 
N  2.93233   4.35079    1.61763   0.463849   0.401454     0.0998718
C  4.31032   4.37089    2.10123  -0.251731   0.000132505 -0.483006 
C  2.33936   3.18278    1.30598  -0.676449  -1.72238     -0.123447 
C  1.5598    3.00989    0.145345  0.280467  -0.316536     0.240426 
C  1.00499   1.78617   -0.15614  -0.444083  -0.14777     -0.0565443
C  1.08688   0.6738     0.696499  1.21394    1.26588     -1.28256  
C  0.511792 -0.570921   0.211156 -0.553152  -1.10364      0.48725  
C  0.688862 -1.29662   -0.915136  1.96261    1.71172     -1.56881  
C  0.246367 -2.55816   -1.4373   -1.20242   -0.832151     1.25289  
C  0.683143 -3.34174   -2.52674   0.325841   0.713815     0.635752 
C  0.225936 -4.62087   -2.73297  -0.934105  -0.249221    -0.170179 
C -0.788245 -5.12948   -1.91116   0.39059    0.278161     0.268543 
N -1.30838  -6.45584   -2.14596   0.109803   0.144055     0.324455 
O -1.48911  -7.18643   -1.19355  -0.0365238  0.267036     0.162306 
O -1.5305   -6.76619   -3.29204   0.070804  -0.0075276   -0.482696 
C -1.23515  -4.36267   -0.830732 -0.126768  -0.653581    -0.165077 
C -0.73187  -3.10618   -0.612325 -0.362921  -1.03296     -0.316547 
C  1.85487   0.871452   1.86146  -0.85364   -1.12644     -0.4235   
C  2.44852   2.06061    2.17255  -0.167725   0.695944    -0.728435 
H  3.18185   5.98167    0.403877  0.0861294  0.296789    -0.468781 
H  2.2844    6.28108    1.86475  -0.295551  -0.00185518  -0.111114 
H  1.48332   5.46539    0.454771  0.643873  -0.126481     0.791658 
H  4.87395   5.21772    1.65831  -0.359513  -0.506046     0.16635  
H  4.34426   4.44881    3.17203  -0.0316043  0.311644     0.660761 
H  4.80318   3.42308    1.85926  -0.04652    0.184763    -0.22657  
H  1.47066   3.79758   -0.581685 -0.0632645  0.0680262   -0.0223013
H  0.395335  1.67931   -1.05356   0.284873   0.0947775    0.10175  
H -0.177379 -0.892813   0.977586 -0.205504  -0.723379     0.146259 
H  1.37902  -0.916987  -1.68013   0.25511    0.667145     0.488512 
H  1.44909  -2.95886   -3.16242   0.385388   0.226817    -0.330657 
H  0.544379 -5.24073   -3.56755   0.120781   0.291495     0.170244 
H -1.96789  -4.792     -0.174747 -0.248683  -0.0731618    0.146363 
H -1.06205  -2.51323    0.204719 -0.370816   0.0353848    0.444275 
H  1.95136   0.0155322  2.51265   0.124705   0.0148643    0.232372 
H  2.97805   2.1563     3.09527   0.291217   0.0382608    0.242911 
36
Energy=-233.529678509 Properties=species:S:1:pos:R:3:forces:R:3
C -3.17203  -2.2345      2.75944   -0.533407  -0.553013   0.564987 
N -3.18918  -1.58433     1.48637   -0.371778  -0.457905  -0.177489 
C -4.26142  -1.93593     0.559059   0.316354   0.853159  -0.0758561
C -2.04583  -1.05084     1.01614    1.25461    0.930525  -0.779858 
C -0.773814 -1.46277     1.45995    0.107287   0.213783  -0.563114 
C  0.37133  -0.918979    0.922244   0.553474   0.401556   0.373901 
C  0.359611  0.129759   -0.0110726 -0.478834  -0.46271    0.11181  
C  1.54276   0.723198   -0.587225  -0.0358358  0.0888275  0.406975 
C  2.80952   0.549977   -0.149237  -0.874961  -0.812533   0.435209 
C  4.01548   1.03681    -0.713894   0.487413   0.859515  -0.8374   
C  4.08773   2.08802    -1.65271    0.0317906 -0.0636084  0.461492 
C  5.28868   2.57759    -2.10634    0.698352  -0.411588  -0.515521 
C  6.47841   1.94654    -1.72038   -0.666791  -0.101815   0.303908 
N  7.74177   2.42526    -2.22993    0.158446  -0.100128  -0.216472 
O  8.02487   2.19641    -3.38794   -0.354036  -0.0173874  0.111726 
O  8.45255   3.03096    -1.46373    0.115779   0.0676519  0.337658 
C  6.42251   0.899993   -0.794819   0.496578   0.506926  -0.396728 
C  5.2167    0.45658    -0.316097   0.0213398  0.335549  -0.116613 
C -0.921897  0.541061   -0.428898   0.73434    0.189845  -0.251545 
C -2.0764   -0.00163966  0.0567912  0.181841  -0.664865   0.488947 
H -3.50224  -3.26074     2.62108    0.0702449 -0.479468   0.174103 
H -3.93811  -1.76088     3.38898    0.248579   0.0473019  0.194348 
H -2.19564  -2.2596      3.28792   -0.830124   0.357026  -0.485576 
H -3.8717   -2.03399    -0.475105  -0.193565   0.146118   0.605965 
H -4.74427  -2.85329     0.840387   0.030495  -0.562924   0.2005   
H -5.04245  -1.16883     0.59587    0.0363196  0.0874979 -0.216592 
H -0.668486 -2.28302     2.14777    0.0441427 -0.0209304  0.0495405
H  1.34452  -1.24464     1.29008   -0.349694  -0.162622  -0.0998337
H  1.32254   1.40112    -1.39834    0.176136   0.0332718 -0.156723 
H  2.9835   -0.128348    0.696496  -0.202152   0.246757  -0.325399 
H  3.1861    2.56865    -1.95839   -0.37993    0.199883  -0.149532 
H  5.36842   3.38279    -2.8326    -0.260889  -0.106827   0.217516 
H  7.34733   0.468745   -0.462737   0.178227  -0.219082   0.0741587
H  5.15984  -0.337033    0.387542   0.219081  -0.50001    0.421919 
H -0.946149  1.3271     -1.16884   -0.25843    0.121436  -0.0240224
H -3.01608   0.388875   -0.26798   -0.370399   0.0107877 -0.146387 
36
Energy=-233.110436386 Properties=species:S:1:pos:R:3:forces:R:3
C  5.31132  -0.712876   3.84255   0.849226  -0.282889  -0.443995 
N  4.06163  -1.39383    3.70611   0.200743  -0.5481     1.51658  
C  3.97115  -2.70257    4.34815  -0.325498   0.258364  -0.518961 
C  3.20694  -1.06322    2.7196   -1.35653    0.386458  -1.12315  
C  3.62174  -0.42491    1.5342   -0.461589  -0.391719   0.0281364
C  2.72009  -0.141554   0.532743 -0.601379   0.813526  -0.467018 
C  1.34     -0.369149   0.653708  0.648477  -0.76175    0.783374 
C  0.32391  -0.125268  -0.346997  0.159941   1.12354   -0.948471 
C  0.367313  0.91656   -1.20678   1.21172    0.161512   2.08177  
C -0.530058  1.34732   -2.22843  -1.7483    -0.159672  -1.34721  
C -1.49364   2.37841   -2.22318   1.02672   -0.331922   0.23457  
C -2.25344   2.6703    -3.33009  -0.551714  -0.473407  -0.78341  
C -2.15855   1.85332   -4.46418   0.604003  -0.0499522  0.700832 
N -2.98784   2.12372   -5.61487  -0.336322  -0.180343  -0.281301 
O -4.00818   1.48225   -5.75962   0.290433  -0.0285181  0.283095 
O -2.61109   2.98197   -6.37684   0.193722   0.225828  -0.0132673
C -1.2121    0.824271  -4.48238  -0.72883    0.453882  -0.58919  
C -0.428454  0.578573  -3.38452  -0.356128   0.382308  -0.094948 
C  0.941765 -0.99103    1.85399  -0.28697    0.120082  -0.695418 
C  1.81422  -1.31828    2.8515    0.863034   0.240354  -0.262656 
H  5.37409   0.0902979  3.11295  -0.07395    0.195373   0.25507  
H  6.08521  -1.43659    3.5513    0.438345   0.187291   0.351939 
H  5.53689  -0.283431   4.84153  -0.431572  -0.51879   -0.369553 
H  4.67596  -3.42326    3.88463  -0.285051   0.273046   0.13061  
H  4.17862  -2.63621    5.4       0.349122   0.178938   0.512578 
H  2.94505  -3.07858    4.27363   0.350038  -0.0322075 -0.235595 
H  4.66419  -0.242932   1.3414    0.0659342  0.0507512 -0.0253147
H  3.06204   0.363896  -0.370609  0.0829997 -0.263398   0.157225 
H -0.51241  -0.808302  -0.342627 -0.142657   0.0974362 -0.0240586
H  1.22387   1.60176   -1.15709  -0.0765426 -0.265245   0.299203 
H -1.57837   2.99999   -1.36072  -0.0768588  0.224432   0.460275 
H -3.0046    3.45618   -3.34751   0.293636  -0.0674614  0.236935 
H -1.10947   0.247531  -5.38148   0.031542  -0.254182  -0.161191 
H  0.29463  -0.199443  -3.38497   0.358747  -0.511822  -0.209733 
H -0.113509 -1.19928    1.94879  -0.0639544 -0.0623032  0.262743 
H  1.43959  -1.74553    3.75598  -0.114538  -0.189445   0.299494 
36
Energy=-232.35084171 Properties=species:S:1:pos:R:3:forces:R:3
C  2.3188    4.27177   0.649217  -2.13795     0.514502   2.27393   
N  2.73654   2.97309   0.205909   3.30488     2.62278    0.151705  
C  3.54076   3.52316  -0.867807   0.982461   -1.96053   -1.3168    
C  1.80945   2.01996   0.0187886 -2.0022     -2.01666    0.328147  
C  0.501151  2.32213  -0.346134  -0.169515   -1.30902    0.0397035 
C -0.530929  1.39408  -0.303918  -0.361679    0.990488  -0.741587  
C -0.307223  0.077987  0.0520829  1.01711     0.225672   0.210571  
C -1.27456  -0.972474  0.0596062  0.0244402  -0.391493  -0.43868   
C -2.57676  -0.766798  0.214383  -1.16678     0.155124  -0.038031  
C -3.65574  -1.74815   0.142324   0.250487    1.43891    0.890208  
C -3.53891  -3.01157  -0.378017   0.375531   -1.10463   -0.407939  
C -4.60218  -3.90695  -0.427779   0.0935609   0.0101763 -0.00572697
C -5.78412  -3.47547   0.177656  -0.165554   -0.0905378 -0.351786  
N -6.95943  -4.31677   0.205993   1.11028    -0.659478  -0.166319  
O -6.82011  -5.46917  -0.151905   0.165939   -0.176544  -0.228037  
O -7.99397  -3.8727    0.615876  -0.842879    0.677075   0.328872  
C -5.91981  -2.18535   0.702726  -0.658203   -0.542816  -0.0823878 
C -4.87442  -1.31394   0.684714  -0.169999    0.565108  -0.351875  
C  1.01779  -0.236426  0.391472  -0.505344    0.580787  -0.349873  
C  2.02145   0.683621  0.418053   0.700394    0.690343  -0.0838786 
H  2.48978   4.37052   1.70245    0.0912525  -0.130589   1.07015   
H  1.25025   4.33654   0.518517  -0.492063    0.695366   0.0709504 
H  2.81106   5.12747   0.225236  -0.18536     0.179671  -0.237563  
H  4.32496   4.18765  -0.474197  -0.121717   -0.668549  -0.290099  
H  3.96213   2.71023  -1.4555     0.397605   -0.0625633 -0.247806  
H  2.84173   4.07606  -1.47854    0.224423    0.359924  -0.928464  
H  0.346866  3.26977  -0.761684  -0.6556      1.12383   -0.431006  
H -1.49379   1.74055  -0.693175   0.201239   -0.323893   0.298294  
H -0.89334  -1.97177  -0.128631  -0.00613579  0.0849348  0.14304   
H -2.94176   0.240067  0.45067    0.305072   -0.345418  -0.119992  
H -2.55519  -3.27549  -0.742584  -0.181795   -0.262088  -0.237532  
H -4.52516  -4.88523  -0.942277  -0.108059    0.777382   0.604742  
H -6.91486  -1.96439   1.06223    0.105211    0.315577   0.185751  
H -4.98978  -0.257856  0.96479    0.0054222  -0.692069   0.123439  
H  1.21147  -1.23272   0.639227   0.411509   -1.259      0.451612  
H  2.99689   0.394613  0.773872   0.164024   -0.0117703 -0.115738  
36
Energy=-231.439781962 Properties=species:S:1:pos:R:3:forces:R:3
C -6.57124  -1.07161     -1.20136    1.81821   -0.0319184  -2.61629   
N -5.84884  -1.42858     -0.0142219 -4.52745   -0.964856   -0.105794  
C -6.87447  -0.863971     0.841576   1.02093   -0.35101     2.43721   
C -4.54665  -1.1186       0.091585   3.06181    0.281889   -0.459636  
C -3.99994   0.000516276 -0.528744   0.854837  -0.463691    0.537546  
C -2.63216   0.209541    -0.645994  -0.654996   1.16221     0.109086  
C -1.71603  -0.664797    -0.0936266 -1.23365    0.0421034   0.152989  
C -0.303289 -0.444581    -0.166078   1.44658   -0.375028    0.268069  
C  0.30708   0.715351     0.043662  -0.538458   3.87551    -1.62627   
C  1.6997    1.28493     -0.0155227 -0.677621  -3.80746     1.28003   
C  2.35725   2.36636     -0.543523  -0.776098   0.792744   -0.483642  
C  3.7282    2.5558      -0.404474   0.0288143 -0.25052     0.0999239 
C  4.38907   1.62143      0.395463  -0.0525386  0.43846    -0.576713  
N  5.81091   1.74901      0.62652   -0.142434  -0.535874    0.890438  
O  6.18477   1.66502      1.77921   -0.25271    0.0232467   0.171922  
O  6.55782   1.85458     -0.304311   0.181642   0.384746   -1.00312   
C  3.73218   0.507921     0.931299   1.36816    0.240758    0.30854   
C  2.39901   0.323172     0.728701   0.973995  -0.520448   -0.14999   
C -2.26581  -1.77899      0.559068   0.248871   0.746596   -0.645865  
C -3.60373  -2.02576      0.618962  -1.06473   -0.0055173   0.0261028 
H -6.04369  -1.40724     -2.0716     0.640737  -0.401707   -0.90042   
H -6.56502   0.0056323   -1.25227   -0.549137   0.687561   -0.645691  
H -7.56488  -1.45761     -1.33553   -0.33582   -0.251391    0.698337  
H -7.27376   0.0819004    0.444912  -0.0271041 -0.137718    0.587411  
H -7.66016  -1.60367      0.980545  -0.136073   0.157276   -0.00269467
H -6.37063  -0.701569     1.78344   -0.330121   0.298917    0.849193  
H -4.67758   0.743869    -0.816367  -0.566387   0.991762   -0.750302  
H -2.33683   1.16807     -1.08492    0.18308   -0.51191    -0.0157567 
H  0.27384  -1.35605     -0.290537   0.160804   0.00997715 -0.0631459 
H -0.287106  1.634        0.120301  -0.85695   -0.45788     0.168464  
H  1.73546   3.07622     -1.07245    0.243429   0.166858   -0.243397  
H  4.2651    3.37601     -0.920871  -0.486364  -0.649177    0.586843  
H  4.38717  -0.172107     1.45737   -0.268637  -0.204761    0.21273   
H  1.8871   -0.604081     1.02061    0.536429   0.665256    0.125706  
H -1.58929  -2.43854      1.00496    0.794806  -1.03613     0.591094  
H -3.95451  -2.9455       1.05787   -0.0858554 -0.00887677  0.187095  
36
Energy=-232.171627857 Properties=species:S:1:pos:R:3:forces:R:3
C  3.13701   2.87546    2.44097   0.366543    0.657648   -3.19763  
N  1.86891   2.40421    2.91821   2.4672      2.46717     3.09419  
C  2.44924   1.97851    4.17732  -2.20965    -1.11282     1.36314  
C  1.12856   1.59633    2.14221  -1.57894    -1.17418    -2.23849  
C  1.70282   0.722642   1.22404  -1.14371    -0.175038   -0.268043 
C  0.971297  0.0648781  0.244008  1.20653    -0.557289    0.363531 
C -0.4015    0.193725   0.156187  0.472378   -0.435546    0.787934 
C -1.17793  -0.64602   -0.71802   0.250004    0.74918    -0.622131 
C -2.50212  -0.560454  -0.68371  -1.38784    -0.0136612  -0.34496  
C -3.47153  -1.11017   -1.62769   0.00681847 -0.125111    1.74034  
C -3.19285  -1.46832   -2.9218    0.536559   -0.313162   -0.988778 
C -4.14917  -2.00522   -3.77732  -0.113424    0.108228   -0.0460249
C -5.39959  -2.25184   -3.20695   0.0183298   0.0397109  -0.0839637
N -6.47823  -2.8336    -3.974     0.734379    0.466012   -0.986253 
O -6.60223  -2.43573   -5.11498   0.148682    0.19995    -0.194075 
O -7.16504  -3.69035   -3.4947   -0.401837   -0.455522    0.890673 
C -5.70013  -1.8816    -1.89123  -0.647211   -0.472729   -0.64961  
C -4.75558  -1.30627   -1.09792  -0.1712      0.718509    0.207681 
C -0.986811  1.05109    1.10067   0.696576   -0.329743   -0.381093 
C -0.268294  1.75204    2.02095   0.587482    0.427619    0.580403 
H  2.9947    3.60883    1.67272  -0.268838    0.631128   -0.924799 
H  3.62495   2.04104    1.96271   1.02339    -0.131963   -0.112778 
H  3.7952    3.35699    3.14042  -0.0605665  -0.0761735   0.353494 
H  3.21698   1.20131    4.04324  -0.0979239   0.0993685   0.197665 
H  2.84667   2.8494     4.6944   -0.153818   -0.301043    0.20386  
H  1.60617   1.59199    4.73156  -0.0634511  -0.53525     0.858012 
H  2.71355   0.497651   1.37341   1.27227    -0.378745   -0.298388 
H  1.53254  -0.654281  -0.361373 -0.401994    0.281617   -0.0367268
H -0.682619 -1.2103    -1.50263   0.0964002   0.0858574   0.256113 
H -2.9892   -0.0266528  0.141303  0.20334    -0.322417   -0.47578  
H -2.16938  -1.31501   -3.23689  -0.12079     0.00511356 -0.348902 
H -3.94115  -2.19466   -4.84901  -0.211555   -0.002622    0.960504 
H -6.72994  -2.0575    -1.61422   0.0732982   0.0297397   0.42495  
H -4.99838  -0.884909  -0.112745  0.0719918  -0.508604   -0.472639 
H -2.02704   1.1418     1.06608  -1.16874     0.479394    0.1963   
H -0.770824  2.46107    2.65841  -0.0306703  -0.0246218   0.192279 
36
Energy=-231.66859373 Properties=species:S:1:pos:R:3:forces:R:3
C -6.56649  -0.80951   0.278067    0.236637     2.49433     -1.66303  
N -5.64539  -1.84149  -0.103765   -3.41806     -0.398281     0.877669 
C -6.31919  -2.8586    0.680577    0.855936    -2.30329     -0.224821 
C -4.33524  -1.58211   0.0348537   3.21319      1.16497     -0.232606 
C -3.85206  -0.714504  1.00949     0.850384    -0.386109    -0.601852 
C -2.54828  -0.236697  1.01967    -0.157167     0.110094     0.99254  
C -1.61973  -0.64591   0.0819947  -1.63449     -1.04734      0.0912859
C -0.224273 -0.336822  0.0593675   1.52078      0.949913     0.264486 
C  0.196303  0.898367 -0.184363   -0.262587     0.523917    -2.46369  
C  1.54775   1.47011  -0.445621   -0.514403    -0.563593     2.48858  
C  2.40194   1.4939   -1.51821    -0.334608    -0.32278     -0.921511 
C  3.70215   1.98096  -1.43496    -0.000484971  0.32301      0.138828 
C  4.06022   2.54032  -0.206705    0.168803    -0.449641    -0.26039  
N  5.38241   3.08834  -0.00285005 -0.242779     0.561637    -0.897027 
O  5.85733   3.74335  -0.908901   -0.121629    -0.196804    -0.319808 
O  5.92801   2.92569   1.05135     0.142857    -0.358522     0.978993 
C  3.20213   2.51301   0.898494    1.1536       0.425096     0.0675673
C  1.95494   1.97746   0.797234    0.299224    -0.188149     0.381868 
C -2.09687  -1.54479  -0.884481    0.0112855    0.53492      0.807803 
C -3.3911   -1.96463  -0.941072   -1.09278     -0.223929     0.108893 
H -7.52251  -1.03377  -0.150926   -0.619712    -0.187065    -0.606868 
H -6.25487   0.120356 -0.170624    0.186579     0.795519    -0.0640807
H -6.77532  -0.681245  1.32413     0.474242     0.501551     0.764565 
H -5.61486  -3.44267   1.29231    -0.257411    -0.0201004   -0.148594 
H -7.09454  -2.39966   1.29048     0.222412    -1.03947      0.39321  
H -6.78235  -3.48239  -0.0702306  -0.358867    -0.781992     0.135187 
H -4.49679  -0.516347  1.80922    -0.675419     0.673149     0.973234 
H -2.27611   0.374665  1.88618     0.149645    -0.0320383   -0.488557 
H  0.485491 -1.12316   0.298647   -0.0777905   -0.0207908   -0.211843 
H -0.527971  1.67054  -0.470736   -0.220267    -0.329939     0.350289 
H  1.99441   1.11532  -2.44604     0.322959    -0.150195    -0.13855  
H  4.41648   1.90103  -2.27819    -0.651046     0.230887     0.720733 
H  3.64473   2.90622   1.80275    -0.304173    -0.000956485  0.221234 
H  1.3137    1.82094   1.67551     0.375952     0.38894     -0.478854 
H -1.40275  -1.88517  -1.58722     0.805475    -0.491608    -1.04498  
H -3.71225  -2.58505  -1.76178    -0.046281    -0.185335     0.0100968
36
Energy=-232.195135168 Properties=species:S:1:pos:R:3:forces:R:3
C -5.16828   3.00881    2.46413    3.03109     1.18142    -0.295155  
N -5.42736   1.85557    1.65054   -3.52559     2.3782      1.4501    
C -6.41748   1.34599    2.57984   -1.11616    -2.09069    -1.17694   
C -4.40293   1.11284    1.20123    2.57047    -0.993394   -1.43458   
C -3.21611   0.980528   1.91542    0.103639   -0.575205   -0.940074  
C -2.06138   0.433602   1.3716     0.265278   -0.126534    1.03389   
C -2.03623  -0.0746429  0.0871027 -1.58215     0.282713    0.264193  
C -0.953695 -0.758644  -0.546432   0.716214   -0.507789    0.0335359 
C  0.259816 -0.226261  -0.623515   0.610792    0.308742   -0.531738  
C  1.44792  -0.81764   -1.23913   -0.107143    1.3695      0.99725   
C  1.49259  -1.97079   -1.98      -0.364474   -0.868214   -0.543397  
C  2.68058  -2.51222   -2.45986    0.0644574   0.152601   -0.118636  
C  3.82889  -1.75364   -2.22392   -0.232765   -0.525989    0.170481  
N  5.11908  -2.21333   -2.68687   -0.297126    0.195533   -1.00381   
O  5.23767  -2.42984   -3.87623   -0.378934   -0.174124   -0.0547839 
O  6.02238  -2.3056    -1.90521    0.45235     0.0521505   0.9372    
C  3.79871  -0.581041  -1.46063    0.981085   -0.569865   -0.346128  
C  2.62531  -0.108631  -0.958136  -0.0391346   0.0629774   0.515967  
C -3.24108   0.030246  -0.624966   0.419498    0.00872723  0.788952  
C -4.35741   0.626577  -0.122265  -0.811804    0.476798    0.509854  
H -4.31487   3.53949    2.09217    0.958119    0.536917   -0.453734  
H -4.88163   2.63665    3.43491    0.118362    0.453044    0.984484  
H -5.92658   3.76503    2.55029   -0.692727   -0.1821     -0.273541  
H -5.97021   0.722009   3.36854   -0.172664    0.111957   -0.00412189
H -6.97737   2.17997    2.99793   -0.188574   -0.58758    -0.00137071
H -7.07266   0.75874    1.95277   -0.66812    -0.713152    0.269053  
H -3.26253   1.21984    2.9328     0.365295    0.487306    1.22915   
H -1.22281   0.315172   2.06545   -0.056013    0.0556441  -0.506849  
H -1.14089  -1.75976   -0.923364  -0.105376    0.157016   -0.0407121 
H  0.422423  0.803065  -0.281631  -0.190029   -0.493807    0.074865  
H  0.535152 -2.43343   -2.17889    0.190831   -0.333498   -0.0604534 
H  2.71688  -3.49627   -2.96779   -0.00790754  0.942352    0.294226  
H  4.77397  -0.147089  -1.29106   -0.139474    0.344157    0.181204  
H  2.58942   0.728756  -0.247812   0.139168   -0.31459    -0.634118  
H -3.24882  -0.371355  -1.58941   -0.144833   -0.416747   -1.32915   
H -5.22141   0.753368  -0.753965  -0.16566    -0.0844809   0.0148722 
36
Energy=-232.190422703 Properties=species:S:1:pos:R:3:forces:R:3
C -2.28373   -3.5092   -4.02664    0.847539   1.01179   -1.09157   
N -2.38248   -3.84318  -2.633     -0.557148  -2.11556   -2.08495   
C -3.71043   -4.42164  -2.70095   -0.489724  -1.04965    1.49604   
C -2.0573    -2.88789  -1.74719    1.54977    2.05655    1.99222   
C -2.26954   -1.53708  -2.00483    0.405176   0.0655949  1.04965   
C -1.72382   -0.522799 -1.22915   -1.1605     0.324887  -0.649607  
C -0.973521  -0.797163 -0.101909  -0.0934488 -0.646593  -0.744139  
C -0.421736   0.204318  0.756071   0.264656  -0.0809445  0.923791  
C -0.807267   1.4738    0.798131  -1.11815    0.759629  -0.0402778 
C -0.504045   2.54004   1.75613    1.11413   -0.22531   -1.34444   
C -0.529384   2.41844   3.12186   -0.014525  -0.544054   0.901638  
C -0.125636   3.43886   3.97652    0.0347833  0.0979905  0.00454148
C  0.404555   4.57197   3.35632   -0.403005   0.0492489  0.301198  
N  0.868658   5.69622   4.13777    0.405352  -0.978921   0.564246  
O  1.3039     5.45788   5.2465    -0.177908  -0.25635    0.194513  
O  0.855466   6.79257   3.65475   -0.203211   0.824219  -0.694742  
C  0.426473   4.71307   1.96415    0.122441   0.747241   0.632208  
C -0.0289223  3.71617   1.15709   -0.675623   0.224523  -0.430394  
C -0.783396  -2.15939   0.177216  -0.151592   0.793666  -0.445888  
C -1.25805   -3.15882  -0.616728  -0.516023  -0.602501  -0.566898  
H -3.23466   -3.12009  -4.33098   -0.431773   1.03172   -0.857584  
H -2.15842   -4.43338  -4.56818    0.561144  -0.281376  -0.327335  
H -1.58124   -2.76849  -4.36154    1.04355    0.133198   0.361322  
H -3.72062   -5.43392  -2.26892   -0.17922    0.319471   0.0738885 
H -4.42893   -3.76894  -2.2095    -0.291806  -0.129099   0.250836  
H -3.92809   -4.45483  -3.75871   -1.14627   -1.05704    0.585337  
H -2.95741   -1.31577  -2.76137   -0.590686   0.595592  -1.11284   
H -2.03459    0.49316  -1.49355    0.416659  -0.296708   0.112194  
H  0.303938  -0.174835  1.46951   -0.0682547  0.145733   0.133404  
H -1.50491    1.85334   0.0417672  0.204856  -0.315593   0.0978612 
H -0.877381   1.46561   3.49777   -0.0826799  0.121732   0.28599   
H -0.246684   3.36936   5.0757     0.275686   0.07387   -0.943002  
H  0.786961   5.67568   1.63005    0.0444129 -0.103007  -0.370196  
H -0.148614   3.85111   0.0733331  0.393697  -0.0909743  0.581792  
H -0.239678  -2.3868    1.03986    0.800893  -0.471974   1.08281   
H -1.00041   -4.18132  -0.393701  -0.133194  -0.131004   0.0783738 
36
Energy=-231.707550045 Properties=species:S:1:pos:R:3:forces:R:3
C  0.037408   4.11432  -3.5095   -2.7585     -2.06237   -1.39701   
N  0.10842    4.19394  -2.07885   1.16822     2.96902   -2.13428   
C  1.30666    5.01049  -2.08959   0.786004    1.27338    2.14242   
C  0.0198526  3.05251  -1.37725  -0.982525   -2.67923    1.54151   
C  0.443637   1.83198  -1.89383  -0.409565   -0.204102   0.997034  
C  0.140611   0.612612 -1.30259   1.06944    -0.229267  -0.436074  
C -0.560979   0.538301 -0.114677  0.870311    1.58704   -0.268441  
C -0.748698  -0.645571  0.672    -0.231846   -1.05479    0.00930283
C -1.98208   -1.10595   0.841693 -0.551026    0.134886   1.20579   
C -2.39635   -2.28762   1.60574  -0.806531    0.627044  -1.42911   
C -1.70618   -2.92846   2.60256   0.821651   -0.100827   0.668886  
C -2.14235   -4.11837   3.1758   -0.166617    0.0558379  0.0947592 
C -3.38716   -4.57773   2.74091   0.460814   -0.263718  -0.0493342 
N -3.95006   -5.79887   3.27199   0.225147    0.564084   0.944365  
O -3.82087   -5.99711   4.46343   0.367137    0.117533   0.1059    
O -4.55805   -6.5296    2.54271  -0.421691   -0.384672  -0.919307  
C -4.09657   -3.9393    1.71735  -0.269328   -0.970176   0.412028  
C -3.6132    -2.80621   1.13857  -0.00018625 -0.056231  -0.470582  
C -0.96344    1.77008   0.424257  0.23266    -0.667068  -0.671037  
C -0.728983   2.96529  -0.184856  0.265859    0.875435  -0.658461  
H -0.607698   4.88899  -3.87284  -0.644884    0.731492  -0.113259  
H -0.439831   3.1854   -3.7786   -0.387962   -0.581206  -0.512622  
H  0.947602   4.25398  -4.06298   0.144448   -1.20851   -0.693945  
H  1.15331    5.94026  -1.52086   0.282038   -0.24465    0.0943588 
H  2.15093    4.44105  -1.70654   0.295773    0.167988   0.315232  
H  1.46963    5.22447  -3.13601   1.19155     1.42609    1.21072   
H  1.10197    1.87986  -2.7055    0.62448    -0.282936  -1.21225   
H  0.602589  -0.264915 -1.76647  -0.417931    0.0992934  0.264021  
H  0.104049  -1.20409   1.04647   0.00524382  0.113434  -0.216211  
H -2.83534   -0.507757  0.499707  0.462137   -0.280168  -0.174911  
H -0.796334  -2.44088   2.92617   0.145487   -0.308323   0.115752  
H -1.52737   -4.68089   3.9059   -0.658549    0.532324  -0.511736  
H -5.00194   -4.4543    1.42878  -0.133765    0.274923  -0.235496  
H -4.07772   -2.36184   0.247603  0.0334974  -0.20625    0.687132  
H -1.47346    1.73569   1.33541  -0.727204    0.0946108  1.19745   
H -1.14295    3.86631   0.237537  0.116212    0.140084   0.0974028 
36
Energy=-231.620872995 Properties=species:S:1:pos:R:3:forces:R:3
C -5.22666   3.73191   -0.221956   1.26228    0.617369   -2.41902  
N -5.50669   2.33437   -0.0544674 -2.20141    2.58325     0.542801 
C -6.49871   2.55647    0.980075  -1.05579   -1.95457     0.797225 
C -4.45796   1.51532    0.125243   2.79403   -1.89597    -0.31617  
C -3.28098   1.94286    0.731926   0.193253  -1.09774    -0.279324 
C -2.10483   1.20505    0.708141   0.199053   0.663866    0.855881 
C -2.04583  -0.0449073  0.122471  -1.44269    0.469133    0.148039 
C -0.932915 -0.940325   0.120714   1.43525   -0.705003    0.312206 
C  0.294146 -0.541838  -0.191556   1.35657    1.73248    -3.08582  
C  1.62459  -1.1854    -0.464873  -2.03398   -1.01029     2.97478  
C  2.50684  -1.32058   -1.50603   -0.231243   0.643209   -0.953064 
C  3.66846  -2.08025   -1.41516   -0.0911213 -0.00737203  0.170746 
C  3.93735  -2.62475   -0.157811   0.150584  -0.0319607  -0.670067 
N  5.14095  -3.399      0.0505529 -0.563534   0.00529412  1.00391  
O  5.56571  -3.43758    1.18792    0.0421957  0.190217    0.217267 
O  5.6217   -4.01802   -0.85563    0.211376  -0.114835   -1.09283  
C  3.04062  -2.5032     0.909717   1.14439   -0.611389    0.18482  
C  1.8845   -1.7987     0.769716   0.269287  -0.932592    0.282789 
C -3.24024  -0.491438  -0.4638     0.509065   0.519962    0.552575 
C -4.37843   0.255178  -0.503939  -0.80412    0.694204    0.0584556
H -6.13605   4.2239    -0.503454  -0.650702   0.21529    -0.536327 
H -4.55551   3.85662   -1.05688    0.685522   0.234439   -0.358558 
H -4.88542   4.28673    0.632466   0.776537   0.105461    0.558525 
H -6.41872   1.8182     1.79248   -0.201322   0.164735   -0.158616 
H -6.42033   3.57487    1.35491   -0.398911  -0.525715    0.806658 
H -7.43476   2.44466    0.452202  -0.740371  -0.047869    0.34487  
H -3.35048   2.81344    1.3079     0.315919   1.18764     0.553652 
H -1.27593   1.6188     1.29156   -0.0525878 -0.30261    -0.40532  
H -1.11616  -1.96298    0.436861  -0.0668101 -0.0275787  -0.290657 
H  0.455778  0.480514  -0.554199  -0.763333   0.235125    0.251521 
H  2.24578  -0.785929  -2.40951    0.165387  -0.208635   -0.2664   
H  4.3204   -2.26712   -2.29136   -0.466685   0.270221    0.842653 
H  3.34156  -3.04591    1.79464   -0.212319   0.163696    0.250276 
H  1.10338  -1.79906    1.54232    0.742635   0.0669568  -0.275392 
H -3.2221   -1.44524   -0.889739  -0.11255   -1.22806    -0.678769 
H -5.23401  -0.110589  -1.04782   -0.163866  -0.0603601   0.0766822
36
Energy=-232.145825002 Properties=species:S:1:pos:R:3:forces:R:3
C -6.46854   1.58615    0.568019   2.23828    2.21782   -0.489069 
N -6.06739   0.264135   0.180588  -4.60587    0.856372   0.162565 
C -7.0082   -0.350236   1.09761    0.345524  -2.62047   -0.55504  
C -4.76337  -0.0545803  0.150127   3.01466   -0.13717   -0.646117 
C -3.83783   0.534254   1.00614    0.611835  -0.687298  -0.643101 
C -2.4649    0.41512    0.835444  -0.125037   0.288781   1.10837  
C -1.92515  -0.355938  -0.176003  -1.3074    -0.265266   0.0695915
C -0.538966 -0.616604  -0.399404   0.941878  -0.218494   0.0378655
C  0.417205  0.261253  -0.121759   0.178079   1.35611   -1.51282  
C  1.86763   0.222808  -0.422027  -0.683309  -0.611859   2.01439  
C  2.56763   0.0828445 -1.59294   -0.277269  -0.0192686 -0.963827 
C  3.94636  -0.0974264 -1.62931    0.0902215  0.132854   0.091887 
C  4.59716  -0.0298539 -0.395776   0.0191662 -0.33351   -0.140884 
N  6.03083  -0.187477  -0.297239  -0.260178   0.290315  -1.17992  
O  6.65242  -0.23005   -1.33999   -0.0687002 -0.11031   -0.250996 
O  6.54872  -0.222688   0.782586   0.173434  -0.0959813  1.0368   
C  3.89398   0.101989   0.807005   0.992258  -0.0825528 -0.023132 
C  2.53804   0.220056   0.810221   0.0649197 -0.298723   0.330686 
C -2.85729  -0.975602  -1.02267    0.226714   0.422118   0.764926 
C -4.20345  -0.808356  -0.902709  -1.01607    0.192264   0.209703 
H -5.87534   2.31798    0.0573013  0.714482   0.728136  -0.545853 
H -6.2216    1.68627    1.61305   -0.347496   0.688406   0.794808 
H -7.48017   1.89536    0.380165  -0.439702  -0.519884  -0.16613  
H -6.69413  -0.253289   2.14804   -0.19314   -0.0875815 -0.0720904
H -7.99451   0.0785732  0.933038   0.0938567 -0.357119   0.197742 
H -7.01829  -1.3875     0.795404  -0.367134  -0.798083   0.453334 
H -4.22909   0.992886   1.86117   -0.152949   0.8986     1.01861  
H -1.85049   0.860349   1.6247     0.0268576 -0.117082  -0.474921 
H -0.287424 -1.60774   -0.76508    0.0141611  0.155382  -0.150508 
H  0.145887  1.27351    0.201587  -0.148707  -0.415712   0.173987 
H  1.97608   0.131688  -2.49736    0.203478  -0.226873  -0.194995 
H  4.4879   -0.312344  -2.57176   -0.39694    0.34282    0.84908  
H  4.52191   0.0549701  1.68546   -0.254666   0.105642   0.243493 
H  1.95154   0.189493   1.73874    0.456406   0.25528   -0.464576 
H -2.46849  -1.58324   -1.77838    0.36039   -0.781389  -1.1094   
H -4.85965  -1.2407    -1.64034   -0.122033  -0.14627    0.0255395
36
Energy=-231.209735869 Properties=species:S:1:pos:R:3:forces:R:3
C -2.34528   0.820754  -5.27637  -2.25506    0.713108    2.47178  
N -1.01441   0.673437  -4.76062   0.0104322  1.25805    -4.05656  
C -0.578586 -0.16154   -5.86315   2.05554   -0.453029   -0.265426 
C -0.83172   0.324563  -3.47693   0.0104534 -0.00408415  3.2055   
C -1.73967  -0.47695   -2.79185   0.820557   0.306895    0.638926 
C -1.71075  -0.647638  -1.41407  -0.451838  -0.888421   -0.192276 
C -0.72777  -0.0704508 -0.633366  0.299056  -0.00961192 -1.93177  
C -0.505397 -0.276879   0.763717 -0.424917  -0.362706    1.89737  
C -1.34291   0.221915   1.66469  -0.161042   3.04265     0.294677 
C -1.32598   0.359749   3.15526   0.0769939 -2.8667     -1.09256  
C -0.965603  1.31594    4.06984   0.195619   0.948565   -0.517215 
C -0.956885  1.08155    5.44086  -0.19535   -0.312195    0.10367  
C -1.43466  -0.167252   5.84326   0.515734   0.585701   -0.250709 
N -1.48613  -0.502141   7.24898  -0.994072  -0.264419    0.251633 
O -2.57376  -0.452974   7.78765  -0.054519   0.208558   -0.301606 
O -0.491111 -0.875485   7.80218   0.960242  -0.0067123   0.0520325
C -1.79545  -1.15539    4.92025  -0.111135  -0.146654    1.50484  
C -1.73872  -0.911089   3.58248   0.352827  -0.447382    0.303968 
C  0.207246  0.714067  -1.32618  -0.717066  -0.62973     0.127336 
C  0.14536   0.941215  -2.66748  -0.195103   0.0771121  -1.07467  
H -2.96083   1.33976   -4.56924  -0.611438   0.611295    0.881759 
H -2.75557  -0.17409   -5.34734  -0.997388  -0.405663   -0.305805 
H -2.48941   1.36288   -6.19269   0.626094   0.246922   -0.386451 
H  0.331339  0.246272  -6.32917  -0.0606165 -0.348438    0.134347 
H -0.43064  -1.18433   -5.52286   0.337981  -0.27148    -0.12106  
H -1.40774  -0.135264  -6.55536   1.11735   -0.661793   -0.890973 
H -2.39385  -1.03973   -3.38331  -1.15792   -0.616529   -0.421476 
H -2.43167  -1.3669    -1.01208   0.23298    0.420491    0.172997 
H  0.331857 -0.895491   1.07303   0.0901903  0.210536   -0.0642656
H -2.15574   0.883248   1.34097   0.0831884 -0.313718   -0.568842 
H -0.694892  2.27777    3.65524   0.247506   0.11141     0.263229 
H -0.56641   1.82532    6.16337  -0.485142  -0.599251   -0.634543 
H -2.0655   -2.09789    5.37517  -0.171815  -0.194584   -0.35183  
H -1.88537  -1.70497    2.83728  -0.175072   0.424475    0.590182 
H  0.973024  1.13841   -0.756079  1.04584    0.685258    0.650337 
H  0.842609  1.62566   -3.12244   0.14091   -0.0479204  -0.116542 
36
Energy=-233.605198286 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66434   -1.25969  -1.32075   -0.132003   -0.502424   -0.125895  
N  5.61087   -2.0083   -0.681508   1.68748    -0.984815    0.101348  
C  5.93013   -3.32704  -0.13691   -0.877173    0.827144    0.496391  
C  4.37095   -1.51044  -0.522041  -1.18044     0.760896    0.373236  
C  4.14802   -0.196267 -0.0308771 -0.882132   -0.4661     -0.430401  
C  2.85618    0.255042  0.141936  -0.190408    0.405914   -0.0762594 
C  1.73214   -0.539974 -0.120706   0.61692    -0.398647    0.242455  
C  0.396797  -0.106755  0.112412  -0.92252     0.899855   -0.277295  
C -0.0972101  1.158     0.20036    0.663519   -0.347524   -0.375533  
C -1.46845    1.53958   0.287121  -0.678737    0.470348    0.337509  
C -2.56276    0.684658  0.469267  -0.26717    -0.871117   -0.199933  
C -3.85372    1.12743   0.682184   0.341029   -0.401591    0.184147  
C -4.03446    2.50689   0.783171  -1.5327     -1.03587     0.43077   
N -5.32679    2.98384   1.18076    0.0622542   0.932238   -0.378548  
O -6.21543    2.19222   1.3613    -0.431734   -0.868596    0.171371  
O -5.49411    4.18885   1.28426    0.35669     0.027412    0.0219408 
C -3.01632    3.38894   0.58662    0.93343    -0.0315375   0.00640255
C -1.75479    2.91328   0.307826   0.0864509   0.481081    0.181231  
C  1.98473   -1.84887  -0.570442  -1.03183    -0.300186   -0.561674  
C  3.24484   -2.31777  -0.811943   0.419062    0.073215    0.201241  
H  6.91107   -1.71545  -2.27558   -0.00163629 -0.300258   -0.395525  
H  7.60539   -1.20508  -0.78898    0.0459559   0.00845207  0.620234  
H  6.2981    -0.282673 -1.53554   -0.142835    0.788926   -0.0378013 
H  5.00522   -3.65887   0.359442   0.394172   -0.211371   -0.183912  
H  6.23875   -4.04981  -0.874276   0.173509   -0.138656   -0.326504  
H  6.6857    -3.22697   0.65354    0.104869   -0.0246706  -0.276652  
H  4.92732    0.489109  0.228426   0.495988   -0.0950561  -0.0732063 
H  2.66084    1.27292   0.482692   0.270716   -0.309058    0.030058  
H -0.368553  -0.860871  0.107196   0.0151691  -0.504445    0.0151072 
H  0.524811   2.03856   0.128024   0.457847   -0.194659    0.0363093 
H -2.38578   -0.386104  0.424106  -0.0765073   0.130125    0.0847778 
H -4.68302    0.423835  0.87178    0.575477    0.593197   -0.230854  
H -3.22009    4.40846   0.785409   0.00199412  0.847165   -0.186057  
H -0.967035   3.64614   0.191506   0.0890799  -0.143083   -0.0529446 
H  1.13546   -2.48632  -0.885907   0.464682    0.444464    0.424263  
H  3.36924   -3.31751  -1.23718    0.0915247   0.439236    0.230201  
36
Energy=-231.650879881 Properties=species:S:1:pos:R:3:forces:R:3
C  4.73468    4.56682    -0.735758   0.140504   -1.09116    0.336159  
N  4.12726    3.61058    -1.62951   -0.0135213   1.43225   -0.858356  
C  4.30954    3.74776    -3.07479    1.28607     0.606101   0.869574  
C  3.3822     2.57601    -1.1991    -0.831078   -1.43809    0.809143  
C  3.82776    1.71013    -0.164823  -1.05185     0.051523  -0.589426  
C  3.03805    0.646355    0.218754  -0.833883   -0.787301   0.454155  
C  1.80929    0.354332   -0.388999   0.0301717   1.82564   -1.25312   
C  0.889534  -0.717054   -0.143036  -1.29406    -1.56986    2.17408   
C  0.0713509 -0.902214    0.928264   2.91814    -0.979096   1.92471   
C -0.396597  -2.27623     1.44936   -2.05647     1.38675   -2.37896   
C -0.45479   -3.08545     2.591      1.3305      0.899997   0.239295  
C -1.4287    -4.04166     2.80341   -0.18728     0.169443  -0.00249436
C -2.43423   -4.13649     1.84129    0.0274397  -0.752345   1.38437   
N -3.55647   -4.98713     2.11126   -0.333203   -1.20841   -0.449443  
O -4.147     -4.85843     3.15225   -0.0301225   0.441706   0.727519  
O -3.84686   -5.84993     1.29762    0.313555    0.547428  -0.192758  
C -2.4166    -3.39865     0.697372   0.196714    0.240645  -0.344521  
C -1.39208   -2.50345     0.486621  -0.824758   -0.834599  -0.309257  
C  1.41193    1.2073     -1.43486   -0.886603    0.0502956 -0.0358743 
C  2.13303    2.30593    -1.80783    0.609984    0.190684   0.00489812
H  4.78993    4.12268     0.25418   -0.0332358  -0.169777   0.15812   
H  4.2433     5.51919    -0.584563  -0.478392    0.273793  -0.539721  
H  5.73879    4.71075    -1.06113    0.916453    0.471663  -0.223346  
H  5.14268    3.06996    -3.31642   -0.18277    -0.0145509 -0.423358  
H  3.45333    3.52149    -3.68884   -0.192939   -0.0116169  0.111387  
H  4.67319    4.76537    -3.2696    -0.313403   -0.173047  -0.131629  
H  4.75839    1.81885     0.351306   0.293327    0.359751  -0.0534495 
H  3.34275   -0.00976034  1.03547    0.0965147   0.19596   -0.208943  
H  0.817564  -1.5034     -0.87171    0.47657    -0.356655  -0.348474  
H -0.049594  -0.166076    1.70992    0.346491    0.337119  -0.0134606 
H  0.320013  -2.96288     3.34237   -0.112718    0.0571845  0.0136279 
H -1.47151   -4.62629     3.73888    0.0976875   0.392588  -0.767201  
H -3.27084   -3.45827     0.0751337 -0.436818   -0.0758243 -0.779612  
H -1.43316   -1.91275    -0.419223   0.00578732 -0.0938897  0.113512  
H  0.406934   1.0819     -1.88361    0.728549   -0.134976   0.241358  
H  1.72932    2.97367    -2.57394    0.278634   -0.239321   0.341493  
36
Energy=-233.185925439 Properties=species:S:1:pos:R:3:forces:R:3
C  2.50203   -5.4589    1.29357    0.214084    0.377343  -0.222803 
N  1.67613   -4.85528   0.277283  -0.936951   -1.98697   -0.0450092
C  0.861987  -5.73218  -0.566018   1.62873     0.613234  -1.09903  
C  1.53668   -3.52387   0.140903  -0.285591    1.577      0.383329 
C  1.27685   -2.6793    1.25319    0.306739    0.550749  -0.969747 
C  1.11293   -1.3243    1.05449    0.153813    0.497228   0.190988 
C  1.16309   -0.730949 -0.214336  -0.0873557  -0.941218  -0.13854  
C  0.95181    0.655037 -0.460012   0.311849    1.30967    0.509983 
C  1.21382    1.71507   0.351822  -0.42817    -1.18819   -0.603751 
C  1.01385    3.07866  -0.0286454  0.457615    1.16657    0.540072 
C  0.175193   3.63942  -1.00013   -0.213224   -0.62907   -0.725774 
C  0.0130222  4.99936  -1.1796    -0.353625   -0.189144   0.206314 
C  0.682818   5.83383  -0.284728  -1.05768     0.601092  -1.04611  
N  0.40021    7.23902  -0.323016   0.756809    0.858458  -0.496641 
O -0.746853   7.60284  -0.294309  -0.868054   -0.238725   0.0364446
O  1.33119    8.0211   -0.434228   0.155006   -0.51008    0.286834 
C  1.53407    5.35008   0.661115   0.168045   -0.581949   0.247502 
C  1.72471    3.99068   0.766579   0.00936138  0.3334     0.460227 
C  1.3849    -1.59748  -1.30024    0.399281    0.712076  -0.811783 
C  1.61128   -2.93561  -1.14452   -0.161152   -0.431998   0.339166 
H  3.55082   -5.29772   1.06045    0.403999    0.149711  -0.221747 
H  2.41037   -6.52858   1.43044   -0.614625   -0.0653604 -0.218647 
H  2.31131   -4.94646   2.20782   -0.0921673   0.114171   1.03456  
H  1.61949   -6.18406  -1.22474   -0.504792   -0.610538  -0.241437 
H  0.308716  -6.50006  -0.0506443 -0.0665585  -0.0065947  0.433934 
H  0.201318  -5.14208  -1.21488    0.0645275  -0.125111   0.458695 
H  1.19029   -3.02341   2.26234    0.0798848  -0.444032   0.143444 
H  0.949328  -0.651705  1.89782   -0.0733736  -0.346725  -0.121822 
H  0.635369   0.944282 -1.44524   -0.125552   -0.253759  -0.400441 
H  1.62759    1.60754   1.34417    0.00543874 -0.29655   -0.0596748
H -0.36439    2.96452  -1.65835   -0.0140956   0.0912349  0.0964708
H -0.695501   5.40462  -1.9229     0.60277    -0.282353   0.526198 
H  1.91647    6.0447    1.36234    0.674185    0.352711   0.472014 
H  2.38338    3.64558   1.55285   -0.0423961  -0.125436  -0.0971317
H  1.53114   -1.17105  -2.31212   -0.309263   -0.176466   0.686505 
H  1.85698   -3.54035  -2.02184   -0.157519    0.125614   0.467405 
36
Energy=-232.64909999 Properties=species:S:1:pos:R:3:forces:R:3
C  5.99343   2.61648    1.87775    0.664904   -0.835457    0.948515  
N  5.75196   1.33719    1.25583    1.36643     0.660095    0.622276  
C  6.88245   0.453496   0.973309  -1.26257    -0.170699   -0.73666   
C  4.50005   0.928245   0.979823  -1.62231    -0.753272   -0.160576  
C  3.45926   0.996155   1.94427    0.00273897 -0.27485    -1.14017   
C  2.20018   0.536114   1.6195    -1.05514    -0.210064   -0.417497  
C  1.89613  -0.0303027  0.374023   1.70607     0.437593   -0.150722  
C  0.670885 -0.589307  -0.1194    -3.03935     0.250605   -0.405539  
C -0.459302  0.0570409 -0.514753   1.18214     1.12149    -0.220166  
C -1.72197  -0.379594  -1.04498   -0.93931    -1.63414     0.257088  
C -1.87213  -1.6657    -1.57879    0.345487   -0.517435   -0.381724  
C -3.09561  -2.23358   -1.8764    -0.042842   -0.189239    0.0714377 
C -4.22843  -1.48638   -1.55368    0.152429   -1.28307    -0.496419  
N -5.51777  -2.10019   -1.68455   -0.881222   -0.656044   -1.17314   
O -6.02735  -2.60101   -0.715815   0.0950838   0.0748904   0.792382  
O -6.03167  -2.14715   -2.79109    0.52757     0.330378    0.204491  
C -4.14685  -0.220155  -1.06044    0.503475    0.159273    0.258813  
C -2.90891   0.340695  -0.840473   0.468756    0.469204    0.330982  
C  2.95585  -0.118041  -0.547156  -0.493089    0.0286656  -0.905801  
C  4.20241   0.378026  -0.290057   0.321922    0.127731    0.565676  
H  6.74411   2.471      2.64951    0.332246    0.0440169   0.343968  
H  5.16006   3.0829     2.38695   -0.450957   -0.219201   -0.352446  
H  6.41688   3.28362    1.1633     0.19136     0.790113   -0.706988  
H  6.66185   0.0604331 -0.0310638  0.632064   -0.0669051   0.204395  
H  7.84226   0.943469   0.980559   0.0207184   0.27569     0.0770646 
H  6.87889  -0.410815   1.65056    0.123445    0.225771    0.137804  
H  3.58098   1.38272    2.93424    0.402769    0.212017    0.15287   
H  1.37679   0.612105   2.33126    0.310232   -0.00958779 -0.0320895 
H  0.590412 -1.65899   -0.180852   0.305587   -0.494766    0.109979  
H -0.52183   1.13223   -0.601843   0.786124    0.489494    0.709297  
H -0.973426 -2.24022   -1.78409   -0.140998    0.0446411   0.0796418 
H -3.17752  -3.26943   -2.24931    0.0371664   0.809375    0.175554  
H -5.05133   0.231366  -0.746586  -0.511793    0.723827    0.0747739 
H -2.88787   1.33614   -0.41643    0.198585   -0.00665772 -0.00713311
H  2.74945  -0.466156  -1.57834    0.0468387   0.0204071   0.769928  
H  4.96005   0.350579  -1.07809   -0.284563    0.0261243   0.400136  
36
Energy=-232.092747366 Properties=species:S:1:pos:R:3:forces:R:3
C  4.36559    4.94954      0.398446  -0.80804    -0.576052  -0.842079  
N  3.40336    4.23685      1.2036     0.596057    2.13234    0.27769   
C  2.86417    4.92371      2.37739    0.462845   -1.6936     0.459128  
C  2.95189    3.00836      0.891022  -0.686145   -1.48179   -0.557505  
C  2.47835    2.69219     -0.410437   0.34279    -0.716319   0.763082  
C  1.99857    1.42544     -0.670343  -0.183505   -0.301322  -0.143112  
C  1.92733    0.424436     0.308125  -0.980606    1.8234     0.200244  
C  1.19878   -0.785887     0.0469889 -0.768479   -2.57659   -1.32061   
C  0.0777917 -1.13127     -0.642563  -0.423355    1.93856   -0.682428  
C -0.659267  -2.30466     -1.15159    1.48313    -2.16337    1.71283   
C  0.0487343 -3.24142     -1.91501    0.473199   -0.0227458 -0.607096  
C -0.358561  -4.54916     -2.09353   -0.0302915  -0.105069  -0.183923  
C -1.50652   -4.94709     -1.40826    0.860711   -0.840189  -0.856356  
N -1.87505   -6.3328      -1.42769   -0.0143151  -0.99411   -1.05276   
O -1.81082   -6.97113     -0.409179  -0.0584686   0.149352   0.863263  
O -2.18414   -6.83647     -2.49611    0.12841     0.589599   0.0949087 
C -2.25309   -4.07622     -0.67512    0.19353     0.571511   0.0881016 
C -1.85417   -2.76233     -0.575205   0.00584233  0.751069   0.361363  
C  2.36875    0.778225     1.59625    0.349845   -1.52733    0.219806  
C  2.90589    2.00076      1.88427    0.0108627   0.568284  -0.313979  
H  4.3992     4.48817     -0.584562  -0.00732078 -0.147103  -0.215397  
H  5.39654    4.97649      0.726702   0.147652   -0.113491   0.759241  
H  3.99098    5.93691      0.258495   0.00472537  1.05017   -0.118839  
H  3.30849    4.36467      3.21524   -0.195136    0.634876   0.481345  
H  3.11984    5.96825      2.44749    0.137871    0.0883567 -0.278173  
H  1.77808    4.78052      2.45238    0.183789    0.169365  -0.243329  
H  2.45914    3.3823      -1.22754    0.223871    0.466152  -0.00305456
H  1.66424    1.14914     -1.67146    0.0157779   0.271445   0.229638  
H  1.79261   -1.63176      0.340835   0.0744789  -0.693937   0.57869   
H -0.584368  -0.404328    -1.09046    0.237481    1.59481    0.42732   
H  0.96053   -2.91376     -2.40609   -0.0233877  -0.0717947  0.204827  
H  0.251778  -5.27307     -2.66113   -0.52988     0.541455   0.348305  
H -3.046     -4.48569     -0.105826  -0.812839    0.0569087  0.333512  
H -2.45679   -2.11072      0.0440112  0.164283    0.140805   0.00291857
H  2.42626   -0.000688876  2.38181   -0.341188    0.451792  -0.517994  
H  3.30427    2.18545      2.88575   -0.234197    0.0345625 -0.469576  
36
Energy=-232.382261832 Properties=species:S:1:pos:R:3:forces:R:3
C  5.00323   -4.25242  -0.897955  -0.633047   0.513071   0.61799   
N  3.63317   -4.03613  -1.29498    0.0980629 -0.592819  -1.32261   
C  2.94231   -5.02452  -2.1249     1.8842    -0.656099   0.500658  
C  2.91804   -2.95883  -0.922545  -0.762494   1.46672    0.867745  
C  2.86366   -2.52566   0.42927   -0.399051   0.513443  -0.943957  
C  2.09157   -1.43238   0.762459  -0.36694    0.97923    0.193708  
C  1.32244   -0.731013 -0.176165   0.76182   -1.16246   -1.30537   
C  0.466306   0.392043  0.0419499  0.0864758  2.09816    1.43335   
C  0.79061    1.60838   0.558431  -1.00814   -2.96804    1.19411   
C -0.271102   2.52946   1.00211    0.584956   2.09984   -1.3274    
C -1.24851    2.66667   1.9958     0.264443  -1.4775     0.0592856 
C -1.96763    3.82674   2.20804    0.300037   0.133062   0.150821  
C -1.63194    4.92569   1.41723   -1.23028   -0.137558   1.18116   
N -2.25445    6.18211   1.71782    0.160157   0.873603   0.898007  
O -2.8303     6.79324   0.855343  -0.165189  -0.0959235 -0.803095  
O -2.12721    6.61572   2.85207    0.013418  -0.570141  -0.0669673 
C -0.712348   4.84639   0.416569   0.315791  -0.169867  -0.215521  
C -0.0636754  3.65371   0.18816   -0.141297   0.923452   0.055404  
C  1.3673    -1.20584  -1.49972   -0.217261   0.727953  -0.558304  
C  2.16303   -2.24703  -1.88547    0.226833  -0.5012     0.234075  
H  5.33703   -3.40099  -0.311486  -0.145187   0.240274   0.0795257 
H  5.75117   -4.36536  -1.67201   -0.293268  -0.213999  -0.666116  
H  5.01039   -5.09363  -0.244404   0.422473  -1.03059    0.516142  
H  2.89521   -5.91925  -1.48523   -0.34913   -0.168402  -0.281826  
H  1.95821   -4.76708  -2.48075    0.0294619  0.360005   0.204516  
H  3.60728   -5.27776  -2.96121   -0.297393  -0.0115732 -0.17058   
H  3.38609   -2.99886   1.23391    0.332016  -0.367904  -0.0701133 
H  2.06378   -1.05952   1.78742    0.047421  -0.243311  -0.17673   
H -0.566579   0.315143 -0.243905  -0.330004  -0.418408  -0.0742902 
H  1.80273    1.88811   0.813143  -0.0606904 -0.0819353  0.0181051 
H -1.46202    1.8057    2.62273    0.0678325  0.0680989 -0.00324201
H -2.69504    3.91386   3.03389    0.504997  -0.0944182 -0.695612  
H -0.445027   5.75199  -0.0618423  0.156561   0.516828  -0.738545  
H  0.683747   3.64194  -0.594392  -0.0427545 -0.128322   0.0678035 
H  0.857584  -0.631888 -2.29841    0.132913  -0.401649   0.654163  
H  2.21332   -2.51574  -2.94427    0.0522548 -0.0216263  0.49371   
36
Energy=-232.454871502 Properties=species:S:1:pos:R:3:forces:R:3
C  4.30183   -3.94949   -2.89665    1.42178    0.632636  -0.0164444
N  4.4679    -3.23689   -1.65319    0.374488   0.291888   0.237287 
C  5.71266   -3.26754   -0.882698   0.0445699 -1.56295   -1.7662   
C  3.47992   -2.46734   -1.16087   -1.40894    1.20982    0.352734 
C  2.79755   -1.51686   -1.96644   -0.448956  -0.35865    0.951556 
C  1.81214   -0.732023  -1.40484   -0.186574   0.256796  -0.0088657
C  1.46211   -0.806057  -0.0496657  1.62997    0.459398  -0.647286 
C  0.587337   0.176236   0.51936   -2.39622    1.3662     0.37139  
C  0.268828   1.46705    0.229978   1.10235    0.278373  -1.64144  
C -0.717685   2.50792    0.559819  -1.02164   -1.30552    2.47499  
C -2.07386    2.15922    0.531754  -0.684151  -0.325704  -0.418137 
C -3.06101    2.86868    1.18761   -0.0534018 -0.250554  -0.136565 
C -2.64439    3.94772    1.96727   -1.76553   -0.274413  -0.0548556
N -3.6188     4.61474    2.78107   -0.705284  -0.778042   0.310258 
O -3.33987    5.65265    3.32317    0.581426   0.745181   0.0869818
O -4.69487    4.06121    2.94363    0.085855  -0.091615  -0.310567 
C -1.34553    4.35301    2.01144    0.672356  -0.266237  -0.463083 
C -0.397675   3.66314    1.28957    0.75026   -0.0701745 -0.0768412
C  2.18053   -1.73007    0.73094   -1.22363   -0.118449   0.950084 
C  3.1223    -2.5683     0.20509    0.282896   0.0101118 -0.482667 
H  5.239     -3.88441   -3.44233    0.40528   -0.0472872 -0.275353 
H  3.55505   -3.57319   -3.5837    -0.377178   0.261808   0.473009 
H  4.13846   -4.98261   -2.69468   -0.385114  -0.984366   0.130484 
H  6.48842   -3.11089   -1.64793    0.26784    0.116673   0.395259 
H  5.82278   -2.54994   -0.0862804 -0.487081   0.182778  -0.0928129
H  5.84973   -4.29102   -0.509327   0.185523   0.118185   0.305958 
H  2.99828   -1.35362   -3.0044     0.303193  -0.303433  -0.287667 
H  1.24961   -0.0216245 -2.01249    0.319295  -0.164706   0.0392864
H -0.0816615 -0.276324   1.22796   -0.16426   -0.0893083  0.832173 
H  0.780128   2.04313   -0.527798   1.38205   -0.595847  -0.552401 
H -2.36463    1.29088   -0.0524799  0.075385   0.0207163  0.173198 
H -4.11326    2.53477    1.18394    0.764636   0.368177  -0.0218293
H -1.10359    5.11226    2.70819    0.399776   0.734639   0.232947 
H  0.627878   3.99711    1.37831    0.074515  -0.203027  -0.0744572
H  1.87931   -1.8995     1.78341    0.248921   0.392113  -0.604341 
H  3.58743   -3.31903    0.849951  -0.0644052  0.344788  -0.385778 
36
Energy=-232.968731731 Properties=species:S:1:pos:R:3:forces:R:3
C  1.38383    0.704956   5.86519  -0.037129  -1.25537    0.699545 
N  1.68146   -0.289566   4.86374   0.439415  -0.48527    0.284584 
C  2.2788    -1.58309    5.19862  -0.659407   0.916062   1.68717  
C  1.38355   -0.0770402  3.56884  -0.707401   0.322897  -1.50522  
C  0.111193   0.40595    3.16162   0.930996   0.0487438 -0.826665 
C -0.152755   0.578496   1.81887  -0.388752   0.138538  -1.13233  
C  0.776769   0.270282   0.816138  1.94687   -1.46186   -0.625992 
C  0.683982   0.0988212 -0.63624  -1.4051     1.09981   -0.203115 
C  1.53698    0.0682726 -1.69588   0.0827647 -0.448463   1.38     
C  1.19176    0.0362682 -3.07909  -0.0473185 -0.0312427 -0.855329 
C -0.0916435  0.187732  -3.61902  -0.875268  -0.167644   0.209303 
C -0.346389   0.286448  -4.97301  -0.154462   0.323387   0.435539 
C  0.761975   0.300352  -5.81983  -1.57853    0.376852  -0.837734 
N  0.543828   0.582638  -7.20852   0.598858  -0.68759   -0.4735   
O -0.488577   1.10268   -7.54413  -0.864419   0.457169   0.125398 
O  1.39754    0.245417  -8.01363   0.270368   0.0343148  0.359038 
C  2.03089    0.127796  -5.35795   0.389779   0.0370443  0.768497 
C  2.24167   -0.0368169 -4.00743   0.454412   0.16635   -0.0923772
C  2.01425   -0.240993   1.24801   1.16185    0.485247  -0.0400375
C  2.34015   -0.372529   2.56807  -0.159508  -0.0779735  0.392053 
H  1.50918    0.249914   6.84372   0.0618769 -0.165076   0.227532 
H  0.375717   1.09869    5.87038  -0.236801   0.0155036 -0.474165 
H  2.09472    1.49598    5.80416   0.48933    0.885234  -0.17386  
H  1.44682   -2.16188    5.62846   0.256387  -0.409108  -0.103993 
H  2.73827   -2.13111    4.39246  -0.09344    0.27721   -0.223993 
H  2.99309   -1.41613    6.0157    0.147118  -0.209991  -0.257161 
H -0.683841   0.64821    3.83505   0.0553961  0.0318233  0.443268 
H -1.10948    0.982916   1.48501   0.089223  -0.163687   0.249919 
H -0.35083    0.0946907 -0.925419 -0.612433   0.107528  -0.284614 
H  2.60805   -0.0227581 -1.58608   0.111567   0.251243   0.44358  
H -0.933342   0.212583  -2.93285   0.0831487  0.0501455 -0.130942 
H -1.3667     0.455587  -5.35914   0.794378  -0.221196   0.221798 
H  2.81669    0.256876  -6.05531   0.741573  -0.240926  -0.396286 
H  3.26762   -0.137419  -3.67807  -0.0754994 -0.0292278  0.152365 
H  2.81941   -0.408858   0.505942 -0.73155   -0.0674797  0.522412 
H  3.34775   -0.700392   2.83831  -0.478294   0.097001   0.0353129
36
Energy=-232.749978582 Properties=species:S:1:pos:R:3:forces:R:3
C  6.12236   2.53257    1.58907   0.989292  -0.739317    0.176898  
N  5.84838   1.38157    0.763827  1.40088    0.278579    0.255078  
C  6.93551   0.639871   0.126069 -0.327872  -0.0786012   1.332     
C  4.58723   0.951786   0.575457 -1.69944   -0.619049   -0.0124627 
C  3.68422   0.779223   1.65841  -0.220859  -0.0702851  -1.1361    
C  2.41134   0.307646   1.41386  -0.978539  -0.0762478  -0.202199  
C  1.96395  -0.0423793  0.13253   1.65265    0.4912     -0.497874  
C  0.691406 -0.564764  -0.25685  -2.25018    0.36396     0.662566  
C -0.532816  0.0130028 -0.119526  2.03297   -1.49529     0.785709  
C -1.74239  -0.719571  -0.413874 -1.57346    1.0809     -0.972411  
C -2.21615  -2.01387   -0.165021  1.19722   -0.360079    0.158864  
C -3.49621  -2.43313   -0.471003 -0.1435     0.143567    0.311619  
C -4.36203  -1.47261   -0.993983 -0.269239  -1.39362     0.42815   
N -5.74438  -1.81573   -1.15957  -0.809514  -0.642048   -1.0837    
O -6.41687  -2.01072   -0.180457  0.0506131  0.0422074   0.801808  
O -6.18257  -1.95205   -2.29101   0.524958   0.371744    0.152335  
C -3.95248  -0.207371  -1.28501   0.363257   0.325093    0.119814  
C -2.64923   0.156183  -1.03046  -0.667129   0.227476    0.0465925 
C  2.89231   0.10409   -0.914357 -0.55036    0.0923545  -0.804907  
C  4.14227   0.622467  -0.727418  0.486285   0.0307509   0.462049  
H  7.15924   2.47797    1.90877   0.30285   -0.0030401   0.0787494 
H  5.55435   2.61909    2.50625  -0.504845  -0.219505   -0.0799517 
H  6.03001   3.41936    1.00607  -0.296161   0.964665   -0.409963  
H  6.71991  -0.420112   0.330715  0.178474   0.091022   -0.37871   
H  7.04306   0.801658  -0.933937  0.0337467  0.19917    -0.320608  
H  7.86958   0.872363   0.654431 -0.175457   0.0670964  -0.324953  
H  3.9235    0.987463   2.68001   0.401863   0.194408    0.134154  
H  1.68918   0.202237   2.22486   0.303396   0.00345452 -0.0735575 
H  0.654672 -1.52603   -0.735495  0.345728  -0.367885   -0.11543   
H -0.670583  1.01621    0.257459  0.163233  -0.0867032   0.00541993
H -1.53118  -2.73051    0.278958 -0.0621543  0.0758048   0.0270725 
H -3.85012  -3.44679   -0.214154  0.300857   0.753471   -0.266005  
H -4.69934   0.48259   -1.57931  -0.308883   0.663764   -0.5385    
H -2.37309   1.18034   -1.24496   0.122765  -0.110616    0.0293637 
H  2.56216  -0.0642618 -1.95828   0.149325  -0.116476    0.759294  
H  4.78719   0.785195  -1.59539  -0.162782  -0.0819208   0.489795  
36
Energy=-233.030916572 Properties=species:S:1:pos:R:3:forces:R:3
C -3.471     -3.0142     1.63261   0.219629   0.198798   0.269198 
N -2.0561    -3.29043    1.60565  -1.58786   -2.04102    0.0242908
C -1.63002   -4.66621    1.86135   1.19228    1.08514    0.64724  
C -1.14112   -2.3637     1.26699   0.902231   0.965443  -0.689071 
C -1.29891   -1.53746    0.122254  0.795583   0.314416   0.692096 
C -0.316769  -0.623224  -0.197076 -0.0364159  0.244219  -0.173354 
C  0.862646  -0.484041   0.547301 -0.47635   -0.811241  -0.271186 
C  1.90652    0.388213   0.123041  0.297773   1.11379   -0.225854 
C  1.99364    1.2371    -0.936765  0.111973  -1.5966     1.09875  
C  3.12847    2.09782   -1.13232  -0.187925   1.44598   -0.819713 
C  4.50055    1.96374   -0.885339 -0.0695351 -0.842569   0.772801 
C  5.44135    2.90438   -1.2569   -0.0456355 -0.122047  -0.093756 
C  4.97638    4.00579   -1.97555   1.62235   -0.442589   0.47529  
N  5.95456    4.90707   -2.51113   0.134641   0.660187  -1.15315  
O  6.6124     5.58903   -1.76876   0.248416  -0.0408311  0.807508 
O  6.05549    4.97863   -3.72581  -0.368555  -0.338403   0.237378 
C  3.65244    4.20639   -2.22095  -0.43148   -0.377024  -0.201889 
C  2.73508    3.28158   -1.77531   0.0839418  0.373268  -0.55649  
C  1.00743   -1.34129    1.6534    0.803936   0.852822   0.726438 
C  0.0354678 -2.21952    2.0408   -0.386081  -0.275568  -0.297945 
H -3.76129   -2.66998    2.62132  -0.0198568  0.163425   0.50751  
H -4.13193   -3.84547    1.42407   0.280853  -0.356105  -0.405076 
H -3.65975   -2.20811    0.962222 -0.419258   0.532239  -0.604297 
H -0.952503  -4.56364    2.72296  -0.131182  -0.747039   0.0357161
H -2.43114   -5.34818    2.09477  -0.247407   0.153202  -0.0420557
H -1.0195    -5.04829    1.0325   -0.297388   0.0174336 -0.0193907
H -2.14273   -1.57407   -0.534179 -0.412898  -0.268583   0.0707657
H -0.433404   0.0470524 -1.05     -0.14302   -0.377741   0.175502 
H  2.70053    0.517297   0.835338  0.413882  -0.295383   0.254308 
H  1.23142    1.30546   -1.69957  -0.0162127 -0.0510566  0.133803 
H  4.8389     1.07665   -0.357622 -0.0192091  0.0229446 -0.132826 
H  6.52033    2.74101   -1.09004  -0.834449   0.170406  -0.0402895
H  3.39995    5.01052   -2.86132  -0.490867   0.709473  -0.234051 
H  1.69634    3.46131   -2.02004   0.0292073 -0.0984725  0.132517 
H  1.87253   -1.20777    2.33229  -0.399532  -0.123801  -0.632865 
H  0.176131  -2.80046    2.95649  -0.115571   0.182891  -0.467852 
36
Energy=-233.604661828 Properties=species:S:1:pos:R:3:forces:R:3
C  5.88092   3.28799      0.189484  -0.14403    -0.698795   0.917137  
N  5.56347   2.09792      0.999151   1.08316     0.837534   0.212034  
C  6.42829   1.74807      2.08689    0.771238   -0.874698   0.341803  
C  4.39205   1.42441      0.882413  -1.74478    -0.945187  -0.734748  
C  3.18666   2.08276      0.608461  -0.121446   -0.045794  -0.246526  
C  2.01851   1.40271      0.318094  -0.491735    0.557931  -0.75281   
C  1.92295   0.00946059   0.317709   0.858216   -0.0284909  0.841537  
C  0.710131 -0.7223       0.0962934 -0.444593    0.351298  -0.452651  
C -0.356287 -0.279766    -0.614881  -0.0888494  -1.11269    0.618193  
C -1.60673  -0.984227    -0.808211  -0.292236    0.162305  -0.688877  
C -1.85337  -2.26184     -0.298932  -0.00457046 -0.112598   0.324535  
C -3.02829  -2.93803     -0.556548   0.151642   -0.205843   0.194741  
C -4.00436  -2.31014     -1.32365   -0.0186559  -0.190275  -0.401864  
N -5.22689  -3.02377     -1.56909    0.339148    0.298829   0.512922  
O -5.28417  -4.17542     -1.16453   -0.307208    0.350742  -0.406867  
O -6.12774  -2.39756     -2.09394   -0.135216   -0.383145  -0.11826   
C -3.77991  -1.04847     -1.90516    0.195546   -0.663876   0.285041  
C -2.60274  -0.407524    -1.66194    1.12227    -0.486434   1.04861   
C  3.09794  -0.680754     0.738288  -0.78095     0.544245  -0.549802  
C  4.26481  -0.000915908  0.917201   1.68509     0.611875   0.576536  
H  6.7386    3.10587     -0.4639     0.188959   -0.0563581  0.356269  
H  6.02553   4.22776      0.765203  -0.0100606  -0.705669  -0.0938865 
H  5.03641   3.38302     -0.441612  -0.730563    0.497012  -0.771774  
H  5.88761   1.05701      2.76132    0.20926     0.516312  -0.138021  
H  7.33718   1.1842       1.76959   -0.301047    0.35452   -0.0864579 
H  6.78839   2.62178      2.65528   -0.337758   -0.160297  -0.240186  
H  3.18274   3.15905      0.613209  -0.141323    0.168165  -0.056323  
H  1.14992   1.997       -0.018451   0.456606   -0.374834   0.472835  
H  0.688152 -1.7044       0.527483  -0.00706695 -0.264162   0.127412  
H -0.29429   0.636288    -1.12605    0.0958198   1.05584   -0.378071  
H -1.12075  -2.72382      0.346955   0.00433077 -0.0434335 -0.107076  
H -3.18558  -3.96404     -0.18009   -0.013726    0.800603  -0.225684  
H -4.46304  -0.61851     -2.59794   -0.627907    0.0723216 -0.141686  
H -2.37993   0.550121    -2.0781    -0.0711428   0.348283  -0.279785  
H  3.05062  -1.75548      0.794489   0.199493   -0.084488   0.0322002 
H  5.21084  -0.524064     1.11001   -0.545909   -0.0907471  0.00954881
36
Energy=-233.1263744 Properties=species:S:1:pos:R:3:forces:R:3
C  4.49772    3.60312  -3.34059  -0.848735   -0.722302   -0.426368 
N  3.10161    3.12588  -3.34816   0.247964    0.0821286   0.611669 
C  2.17801    3.44438  -4.3973    0.325009    0.432573   -1.16887  
C  2.68351    2.2265   -2.42307  -0.632265   -1.27486     1.90224  
C  3.52053    1.20546  -1.95583   0.0940302   0.17674     0.266445 
C  3.17441    0.388387 -0.895662  0.71945    -0.355431    0.880006 
C  1.94978    0.474525 -0.229989 -1.78106     0.209153   -1.7432   
C  1.40371   -0.456054  0.728413  0.40594    -0.270241    0.762196 
C  0.150813  -0.949485  0.888494  0.855632    0.307017    0.379156 
C -0.344683  -1.78889   1.96053   0.0101254  -0.919507   -0.0576703
C  0.338891  -1.91683   3.17249   0.128787    0.21404     0.0971786
C -0.0768455 -2.78779   4.1587   -0.0164794   0.120532    0.313295 
C -1.22931   -3.53689   3.94403   0.267068    0.00556175 -0.0313104
N -1.64168   -4.41541   5.00365  -0.713022    0.210449   -0.185052 
O -1.76131   -3.93739   6.12188   0.340061   -0.45645    -0.534954 
O -1.91725   -5.55248   4.6716   -0.00506963  0.0037275   0.378402 
C -1.91931   -3.48474   2.71866   0.700889   -0.141201    0.608469 
C -1.47833   -2.63882   1.74622   1.24979     1.31157     0.110598 
C  1.02182    1.40622  -0.782     0.854599   -0.226804    0.27015  
C  1.41804    2.27266  -1.7557    0.102809    1.16042    -1.40777  
H  5.12424    2.97151  -3.97638   0.201138   -0.173699    0.191175 
H  4.98262    3.75992  -2.35276  -0.823028   -0.416611   -0.531303 
H  4.3998     4.53086  -3.84082   0.389623    1.23959    -0.348815 
H  2.69167    4.13354  -5.09442  -0.440922   -0.0683027   0.306645 
H  1.90332    2.56065  -5.02041   0.213395    0.208966    0.499301 
H  1.22871    3.89196  -4.05878   0.485395   -0.00305224  0.0553735
H  4.47295    1.06825  -2.43801   0.195526   -0.0466628   0.0686402
H  3.94644   -0.299023 -0.505375 -0.573129    0.180528   -0.356209 
H  2.17714   -0.742577  1.41445   0.155794   -0.48624     0.54848  
H -0.579755  -0.755623  0.158438 -0.720119    0.382845   -0.931987 
H  1.19838   -1.29053   3.36315   0.0504096  -0.0717649  -0.0831528
H  0.501902  -2.905     5.09169  -0.534289    0.136202   -0.594581 
H -2.72116   -4.14714   2.49566  -0.516289   -0.309363    0.232589 
H -1.96303   -2.55998   0.79818  -0.303083   -0.118526   -0.316652 
H  0.0488926  1.47039  -0.324048 -0.0618189   0.170502   -0.082257 
H  0.765389   3.08484  -2.10243  -0.0241241  -0.491537    0.318152 
36
Energy=-232.996123286 Properties=species:S:1:pos:R:3:forces:R:3
C  5.94762   -1.01884    2.95022  -0.649075   -1.03326    -0.244107  
N  5.15688   -1.958      2.13449   1.15252    -0.370028    0.624282  
C  5.51874   -3.34441    2.1129    0.59858    -0.755171   -0.658981  
C  3.98011   -1.60766    1.55833  -1.76277     1.03691    -1.02168   
C  3.09139   -0.719429   2.17694   0.162901    0.102662   -0.0886307 
C  1.97375   -0.21963    1.5347   -0.305984    1.08154    -0.0357189 
C  1.60608   -0.587815   0.238736  1.05982    -1.25551     0.570251  
C  0.431476  -0.156134  -0.462107 -0.900448    1.49831    -0.330246  
C  0.0758791  1.13707   -0.662191  0.0949515   0.135561   -0.996792  
C -1.00718    1.74175   -1.45305  -1.38286    -2.23337     0.460745  
C -1.43805    3.06995   -1.40082   0.783991   -0.086414    0.134925  
C -2.64084    3.47101   -1.94529  -0.176682    0.136667   -0.167238  
C -3.42977    2.52358   -2.58981   0.306619   -0.00757332  0.14271   
N -4.6507     2.99422   -3.1846   -0.515752   -0.923386   -0.257992  
O -4.77491    2.86866   -4.39375   0.0143414   0.256637    0.76918   
O -5.50125    3.38595   -2.40855   0.13944     0.311045   -0.434895  
C -3.06579    1.16452   -2.61884  -0.157484    0.865299   -0.0506727 
C -1.88735    0.782655  -2.05216   0.808197    1.20832     0.376189  
C  2.41187   -1.60265   -0.356819 -0.545876    0.928393    0.443412  
C  3.56515   -2.00408    0.246995  1.53229    -0.885351    0.711213  
H  7.00696   -1.06854    2.68371  -0.108481   -0.386278    0.109591  
H  5.82025   -1.11542    4.05021   0.0428706  -0.21296    -0.58877   
H  5.60157   -0.0699818  2.63332  -0.256673    1.16904    -0.00066281
H  4.79596   -3.89237    1.4788    0.24351     0.189766    0.573725  
H  6.51228   -3.53384    1.64207  -0.308428    0.323607    0.273711  
H  5.55911   -3.80079    3.11598  -0.177754    0.220758   -0.173563  
H  3.30226   -0.409491   3.18585  -0.0347845   0.158558    0.130797  
H  1.40345    0.577523   2.04479   0.150809   -0.644782   -0.276394  
H -0.197229  -0.941684  -0.834363 -0.0916663  -0.317531   -0.167315  
H  0.741002   1.90499   -0.393492  1.02178     0.655501    0.909776  
H -0.797095   3.8163    -0.954212  0.00571073 -0.0248745   0.178101  
H -2.98245    4.51715   -1.85559   0.271359   -0.746246   -0.169685  
H -3.72119    0.414217  -2.99164  -0.443121   -0.159357   -0.470869  
H -1.56293   -0.234509  -2.04488  -0.191276   -0.311456   -0.110239  
H  2.1339    -1.94631   -1.3392    0.147519   -0.124835   -0.0843835 
H  4.26869   -2.68355   -0.252173 -0.528099    0.199807   -0.0797714 
36
Energy=-233.139695119 Properties=species:S:1:pos:R:3:forces:R:3
C  6.17243    0.170759 -2.90388    0.0362753 -0.373944    1.00074    
N  5.78017   -0.618281 -1.72226    1.41493    0.126885   -0.52621    
C  6.77805   -1.32554  -0.975217   1.01173   -1.05229    -0.382261   
C  4.53637   -0.565668 -1.18403   -2.11996    0.0658443   0.344307   
C  3.79399    0.621582 -1.1566    -0.269919  -0.0109179  -0.151612   
C  2.46709    0.658845 -0.770206  -0.291332   0.752998   -0.450112   
C  1.76521   -0.465665 -0.330755   1.16792   -0.0264699   0.83784    
C  0.429068  -0.404739  0.188792  -0.754834   0.416422   -0.124329   
C -0.257503   0.705173  0.556987  -1.03548    0.384054   -0.848976   
C -1.67459    0.903293  0.899139   0.343233  -2.5382      0.889023   
C -2.25694    2.05437   1.43616    0.479682   0.249104   -0.363828   
C -3.51711    2.04291   1.99818   -0.143991   0.253142   -0.187379   
C -4.23525    0.851402  2.00037   -0.165937  -0.0672753  -0.0630725  
N -5.57017    0.86866   2.53332    0.748421  -0.350457    0.614424   
O -5.9931    -0.194322  2.96279   -0.323177   0.41788    -0.301321   
O -6.12242    1.94945   2.61109   -0.234463  -0.326913   -0.0660488  
C -3.66985   -0.345619  1.52306   -0.0192312  0.611783    0.276355   
C -2.41379   -0.320468  0.996399   0.280506   1.2853     -0.132131   
C  2.54003   -1.65672  -0.20861   -0.795051   0.792022   -0.578679   
C  3.81284   -1.69867  -0.692341   1.79231   -0.322429   -0.328003   
H  6.15778   -0.433713 -3.81498    0.28225   -0.232944    0.173136   
H  7.14135    0.70751  -2.81098   -0.576082  -0.53332     0.173785   
H  5.38414    0.87139  -2.99463   -0.507963   0.974842   -0.486178   
H  6.48315   -2.38963  -0.901046   0.215287   0.323782    0.276375   
H  7.76836   -1.33906  -1.48884   -0.764351   0.222088    0.129759   
H  6.95716   -0.914797  0.0324091 -0.278378  -0.0572026  -0.24128    
H  4.27965    1.53204  -1.46259   -0.094506   0.237159   -0.0481162  
H  1.9201     1.60905  -0.907359   0.402677  -0.562684    0.273597   
H -0.0529088 -1.36242   0.227357  -0.0914518 -0.359789    0.237677   
H  0.176073   1.6524    0.418878   1.06453    0.992495    0.0390678  
H -1.7237     2.9923    1.37913    0.156512  -0.00562007  0.140749   
H -3.94166    2.95382   2.45551    0.206884  -0.681086   -0.426654   
H -4.15711   -1.28393   1.63975   -0.611549  -0.296655    7.56083e-05
H -1.9367    -1.19876   0.62103   -0.139565  -0.354309    0.00548899 
H  2.04542   -2.53562   0.169955   0.123851  -0.179744    0.00808594 
H  4.382     -2.63693  -0.731495  -0.509782   0.226453    0.285703   
36
Energy=-233.394740578 Properties=species:S:1:pos:R:3:forces:R:3
C  5.86019    2.8386       1.69453   -0.639067    -0.418325   0.974493 
N  5.19113    1.70479      2.35801    0.611763     0.213407   0.476242 
C  5.56981    1.29057      3.67718    0.738507     0.615035   0.96272  
C  4.07793    1.12889      1.83972   -1.59018     -0.894145  -1.25944  
C  3.11466    1.87494      1.1491     0.0193424   -0.015049  -0.291554 
C  2.06511    1.28479      0.469733  -0.125719     0.606155  -0.7544   
C  1.84436   -0.094019     0.449374   0.333772     0.0506932  1.06002  
C  0.710013  -0.712767    -0.172208  -0.236239     0.321536  -0.480425 
C -0.174674  -0.104448    -1.00054   -0.191871    -1.08843    0.311411 
C -1.34607   -0.701616    -1.60779   -0.0830491    0.0688583 -0.752254 
C -1.7688    -2.0008      -1.31465    0.00824334  -0.089494   0.274172 
C -2.84087   -2.58422     -1.9583    -0.203465    -0.143103   0.198762 
C -3.5351    -1.83937     -2.90627    0.212538    -0.139215   0.0608888
N -4.65943   -2.47478     -3.53623   -0.370369     0.699327  -0.0171953
O -5.55091   -2.89591     -2.81432    0.613897    -0.0812146 -0.502853 
O -4.66119   -2.46164     -4.75235   -0.284931    -0.218859   0.11696  
C -3.11336   -0.548756    -3.27616    0.0276921   -0.937055   0.105898 
C -2.0361     0.000676569 -2.649      0.848128    -0.639058   1.3938   
C  2.72462   -0.862908     1.26659   -0.414782     0.558091  -0.92117  
C  3.81225   -0.277653     1.84132    1.35839      0.49029    1.07607  
H  6.85959    2.98626      2.11297   -0.339603     0.0291792  0.214758 
H  5.30021    3.7987       1.68159    0.249007    -0.563993   0.276278 
H  5.99677    2.49229      0.703601   0.110978     0.0385912 -1.28999  
H  6.57362    1.70814      3.88393   -0.2864      -0.461632  -0.0246112
H  4.91348    1.71906      4.47111    0.061016    -0.149444  -0.421767 
H  5.57725    0.199435     3.83678    0.0891452    0.480691  -0.325452 
H  3.21125    2.94687      1.14139   -0.0382331    0.148335  -0.141871 
H  1.4314     1.93576     -0.159186   0.284475    -0.374741   0.61504  
H  0.605905  -1.75991      0.0365635 -0.11144     -0.288852   0.114273 
H -0.0125278  0.892689    -1.28988    0.18071      1.08443   -0.165049 
H -1.26759   -2.55645     -0.535315   0.0477171   -0.0268713 -0.107607 
H -3.13197   -3.6272      -1.74238    0.08516      0.7988    -0.102022 
H -3.55473   -0.0239164   -4.0893    -0.550489     0.133831  -0.315469 
H -1.67304    0.975161    -2.89083    0.000119656  0.381921  -0.238286 
H  2.55898   -1.92631      1.31307    0.160237    -0.109211   0.107809 
H  4.57547   -0.870553     2.36265   -0.575001    -0.0804734 -0.228167 
36
Energy=-232.937799054 Properties=species:S:1:pos:R:3:forces:R:3
C -4.65789   0.353974   -0.146313   0.605566    0.786229    0.0275884 
N -3.544     1.31085    -0.274485  -1.66733     0.342816   -0.361662  
C -3.84467   2.69079    -0.517378   0.26389     1.00742    -0.552928  
C -2.25571   0.978291   -0.0114578  1.93481    -1.03217     0.105496  
C -1.91868   0.0867424   1.0147     0.13654    -0.157396   -0.195317  
C -0.634309 -0.394622    1.18804    0.489513   -0.881508    0.473278  
C  0.444512 -0.00311287  0.392346  -0.195628    2.08769    -0.943678  
C  1.84959  -0.290601    0.540772   0.433319   -1.09145     0.160796  
C  2.83614  -0.239474   -0.388182  -0.353443   -0.237568    0.780979  
C  4.20616  -0.702616   -0.285391   0.877524    0.60816     0.64772   
C  4.55592  -1.74849     0.572692  -0.269683   -0.0816033  -0.00927248
C  5.86848  -2.12635     0.768735   0.29022    -0.192916    0.058897  
C  6.8663   -1.45985     0.0647823 -0.507577    0.0753925   0.0100283 
N  8.21431  -1.91473     0.268782   0.770034    0.534931   -0.630846  
O  8.70934  -2.62689    -0.592042  -0.318787    0.359643    0.781728  
O  8.78077  -1.46382     1.24598    0.00260683 -0.511357   -0.202346  
C  6.56918  -0.3641     -0.766725   0.158224   -0.777092    0.663956  
C  5.26973   0.0119693  -0.927002  -1.66065    -0.898348    0.536887  
C  0.156929  1.01526    -0.563735  -0.37639    -0.991841    0.281374  
C -1.13054   1.39862    -0.79009   -1.68234     0.969323   -0.442992  
H -4.86228  -0.159861   -1.08966   -0.110831    0.332774   -0.162545  
H -5.59528   0.777846    0.274607   0.779907    0.00434497 -0.350436  
H -4.26775  -0.374628    0.515083  -0.165348   -0.990278    0.714485  
H -3.28104   3.30203     0.212993  -0.393076   -0.0497149  -0.13182   
H -3.50841   3.05738    -1.516     -0.233857   -0.341036    0.294449  
H -4.92078   2.92185    -0.448723   0.488768   -0.318487    0.130363  
H -2.69863  -0.240804    1.68014    0.03842    -0.206137    0.188276  
H -0.48381  -1.19568     1.93406    0.0117486   0.607937   -0.276205  
H  2.06891  -0.652817    1.52648    0.397185   -0.439272    0.337009  
H  2.6495    0.213134   -1.31803   -0.425895    0.414693   -1.09357   
H  3.77641  -2.30556     1.07205   -0.032925    0.106257    0.0476389 
H  6.12664  -2.92712     1.48377   -0.157632    0.493876   -0.607238  
H  7.33255   0.233384   -1.20461    0.558112    0.0220833  -0.295421  
H  4.9881    0.835936   -1.54481    0.08688     0.381052   -0.232697  
H  0.973123  1.37658    -1.16682   -0.211606    0.199151   -0.0740812 
H -1.39118   2.08088    -1.6101     0.439732   -0.13559     0.322105  
36
Energy=-232.655029056 Properties=species:S:1:pos:R:3:forces:R:3
C  2.8587    5.06611   2.20225    0.51054   -0.770283    0.677397  
N  3.51824   3.74801   2.24322    0.208501   0.233997    0.434221  
C  4.7811    3.58063   2.90037    0.53268   -0.00052944  0.876935  
C  2.87987   2.62632   1.82633   -1.34084   -1.67994    -1.14707   
C  1.50137   2.45318   2.00291    0.162965   0.0976718  -0.175245  
C  0.806704  1.40043   1.43676   -0.95757   -0.378446   -0.526787  
C  1.41804   0.396251  0.682992   2.12541    1.0625      0.788092  
C  0.829735 -0.784899  0.11264   -1.76045   -0.832021   -1.77429   
C  0.494671 -0.962548 -1.18929    0.443828   0.212768    1.3595    
C -0.222295 -2.03296  -1.86486    0.126923  -2.05918     0.316883  
C -1.53149  -2.3523   -1.49536    0.184659   0.386415    0.0851958 
C -2.17766  -3.46963  -1.98326   -0.320009  -0.232937   -0.325252  
C -1.50889  -4.28241  -2.89296    0.144871   0.483604    0.322732  
N -2.23305  -5.41504  -3.40096    0.403223  -0.541045   -0.870976  
O -2.95766  -5.23917  -4.36907    0.334453  -0.174173    0.898918  
O -1.98394  -6.48049  -2.87003   -0.412341   0.191729   -0.229412  
C -0.171019 -4.03397  -3.25174   -1.02324   -0.242847    0.364174  
C  0.459781 -2.94096  -2.7388    -0.728255   1.63087     1.08293   
C  2.84062   0.46899   0.613248  -1.24129    0.28384    -0.20528   
C  3.4945    1.56664   1.08589    1.24328    1.44983     0.83971   
H  3.50021   5.82035   2.66625   -0.152232  -0.298659    0.205666  
H  1.83054   5.1218    2.62097    0.777236  -0.231531   -0.0568876 
H  2.83446   5.28686   1.16727   -0.456167   0.596177   -1.16377   
H  4.70794   4.07654   3.88701    0.335458   0.030148   -0.273197  
H  5.02918   2.51802   3.13283   -0.491163   0.61902    -0.402067  
H  5.64116   3.98428   2.34049   -0.272263   0.105042    0.0782459 
H  0.96906   3.17981   2.59205   -0.225557   0.025791   -0.0276611 
H -0.29555   1.41429   1.51251    0.65043   -0.177935    0.0904442 
H  0.600288 -1.55114   0.827598  -0.334543  -0.399271    0.205611  
H  0.812785 -0.263349 -1.90638    0.482227   1.25838    -0.58148   
H -2.07171  -1.68782  -0.836607   0.12163   -0.0294834   0.142236  
H -3.19684  -3.72723  -1.64551    0.68249    0.226474   -0.350911  
H  0.39011  -4.71899  -3.84111    0.0172453 -0.392862   -0.49377   
H  1.47372  -2.70567  -2.97647    0.409813  -0.089795   -0.142569  
H  3.35333  -0.312796  0.0781175  0.188211   0.0342377  -0.0144898 
H  4.57163   1.70728   0.925181  -0.370157  -0.397554   -0.00777181
36
Energy=-233.166695363 Properties=species:S:1:pos:R:3:forces:R:3
C -0.46156    5.18315   1.64027    0.87301   -0.164277  -0.628133   
N  0.391988   4.87358   0.477225  -1.15306    0.102179   0.337558   
C  0.942893   5.91612  -0.33732    0.357005   0.482487  -0.684828   
C  0.789894   3.6002    0.232966   0.179226  -2.29664   -0.534716   
C  1.11357    2.7166    1.27023   -0.169901  -0.0646096 -0.0632796  
C  1.35488    1.37278   1.05274   -0.444689  -0.754842   0.66021    
C  1.34454    0.78795  -0.215379   0.14968    1.52855   -0.499702   
C  1.64796   -0.582735 -0.508025  -0.178063  -1.2164     0.759698   
C  1.14009   -1.65126   0.154675   0.780116   0.151946  -0.486912   
C  1.46274   -3.05474  -0.010929  -0.397444  -0.638995  -0.753314   
C  2.69594   -3.4624   -0.526224   0.193578   0.141666   0.0344177  
C  2.97616   -4.78714  -0.79187    0.207761  -0.108984  -0.137549   
C  2.0065    -5.74352  -0.508117   0.0125503  0.0781932  0.022837   
N  2.35677   -7.11708  -0.746693  -1.05346   -0.123038  -0.0699699  
O  2.01787   -7.93579   0.0947945  0.350229   0.292219  -0.466839   
O  2.86886   -7.35826  -1.82313    0.287878  -0.218742   0.380166   
C  0.73027   -5.37695  -0.0420569  0.844482  -0.085198  -0.255135   
C  0.462588  -4.06137   0.188756   1.13827    1.43523    0.0357394  
C  1.16413    1.69433  -1.30157   -0.0564045 -0.664426   0.874915   
C  0.823971   2.99154  -1.06215   -0.185593   1.7985     0.000399275
H -0.094581   4.69954   2.54975   -0.231803  -0.1329    -0.20582    
H -1.55386    5.01256   1.52489    0.745518  -0.199178  -0.287764   
H -0.272452   6.2186    1.75249   -0.316464   1.20995    0.526267   
H  2.02609    5.98124  -0.120115  -0.221497   0.305036  -0.0154151  
H  0.883192   5.7155   -1.43317   -0.226197  -0.0356702  0.687479   
H  0.468198   6.8983   -0.175795   0.159717  -0.510408   0.115335   
H  1.16055    3.10504   2.2729     0.0149545 -0.137005   0.181734   
H  1.46858    0.722748  1.93898    0.183651   0.366188  -0.585905   
H  2.33507   -0.739208 -1.31693    0.152597  -0.116331  -0.325238   
H  0.388012  -1.50542   0.873982  -0.83644    0.461016   0.825247   
H  3.47007   -2.72647  -0.688899  -0.063615   0.0467556 -0.0550835  
H  3.94129   -5.08332  -1.23903   -0.673574   0.119182   0.430383   
H -0.0587775 -6.08399   0.0526811 -0.156622  -0.597008   0.18139    
H -0.488343  -3.72773   0.541377  -0.446981  -0.0381942  0.0680392  
H  1.19466    1.28836  -2.29891   -0.0655244  0.132364  -0.14164    
H  0.549891   3.67363  -1.8779     0.247104  -0.548613   0.0754329  
36
Energy=-232.999407371 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77149    0.124188 -1.25396    -0.324874    0.0291711  1.06827    
N  6.10235   -0.508466 -0.101257   -0.0585137   0.309985  -0.663948   
C  6.8497    -1.00138   1.01767     0.355633   -0.7768     0.409822   
C  4.7509    -0.472106  0.00718013 -2.37971    -0.1412    -0.151533   
C  4.00665    0.637376 -0.413031    0.00503757 -0.0658934 -0.245633   
C  2.62531    0.626768 -0.469217   -0.288092    0.508196  -0.611901   
C  1.85069   -0.464851 -0.0709733   1.25933     0.193205   1.19663    
C  0.417528  -0.428844 -0.00629826 -0.8892      0.727761  -0.355338   
C -0.379435   0.668214 -0.0191445   0.67873    -1.8917    -1.38112    
C -1.8358     0.631589 -0.137617   -1.22101     0.213951   1.74527    
C -2.65973    0.8054   -1.25271     0.930861   -0.159034  -0.0392233  
C -4.03341    0.876738 -1.14356    -0.314178    0.0457684  0.0023255  
C -4.61003    0.741574  0.115272    0.241413   -0.0201902 -0.0630086  
N -6.04581    0.766954  0.179467   -0.0102432   0.278638   1.03885    
O -6.59121   -0.077627  0.874069    0.162755    0.480188  -0.55291    
O -6.58824    1.69909  -0.382681   -0.183857   -0.504863  -0.108488   
C -3.82022    0.621743  1.27381    -0.582279    0.0591745 -0.77414    
C -2.46433    0.580366  1.14916     0.569412   -0.0887191 -1.5558     
C  2.57807   -1.55079   0.499571   -0.693431    0.695963  -0.94016    
C  3.93933   -1.5653    0.449034    1.88241    -0.185553   0.274773   
H  7.17203    1.10227  -0.97355    -0.17846     0.243646  -0.13325    
H  6.19988    0.197992 -2.20441     0.00543904 -0.212646   1.06261    
H  7.60443   -0.515216 -1.38775     1.05324    -0.57677   -0.664921   
H  6.19868   -0.982288  1.91241     0.3877      0.224418  -0.355619   
H  7.16007   -2.06791   0.913342   -0.0507013   0.401892  -0.222628   
H  7.77142   -0.428025  1.2121     -0.435335    0.0191147 -0.134601   
H  4.53966    1.5225   -0.714503    0.0103333   0.147037  -0.170956   
H  2.12508    1.49253  -0.939463    0.293379   -0.464997   0.464507   
H -0.0263257 -1.40548   0.00426606 -0.382468   -0.281797   0.190423   
H  0.0505193  1.6198   -0.137134    0.480021    1.04679    0.0649934  
H -2.21531    0.848979 -2.23654     0.0964361   0.107284   0.000503485
H -4.66361    1.05733  -2.03204     0.408583   -0.247604   0.663724   
H -4.24382    0.650044  2.24912    -0.514252   -0.197868   0.379548   
H -1.81789    0.491393  1.99422     0.0849714   0.0215745  0.402875   
H  2.01257   -2.39372   0.860269    0.106251   -0.161561   0.0821275  
H  4.51647   -2.44644   0.759387   -0.505323    0.223433   0.0779211  
36
Energy=-232.985924596 Properties=species:S:1:pos:R:3:forces:R:3
C  5.85962    1.00601    3.4045   -0.865222   0.163067    0.208537 
N  4.40199    0.977428   3.62397   0.360173  -0.290763    1.44619  
C  3.8416     1.44434    4.85812   0.474275   0.608349    1.01175  
C  3.52186    0.647536   2.6462   -1.10236   -0.997445   -1.90074  
C  3.72628    1.02242    1.31237   0.176222  -0.263843    0.122171 
C  2.93533    0.55381    0.279809  0.142184  -0.157215   -0.84433  
C  1.84089   -0.291203   0.475831  0.206511   1.77422     1.79731  
C  0.893822  -0.626852  -0.554189 -1.08077   -0.126209   -1.39731  
C  0.0167573  0.159433  -1.22602   0.737121  -0.847376    0.518383 
C -0.95348   -0.209073  -2.23898   0.162359  -0.450727   -1.12698  
C -1.55839   -1.46866   -2.23496  -0.0527594 -0.0779704   0.223843 
C -2.39063   -1.88401   -3.25421  -0.165883  -0.22157     0.103416 
C -2.65368   -1.00512   -4.30005   0.266063  -0.197697   -0.171237 
N -3.53458   -1.45539   -5.34186  -0.177536   0.308367    0.46806  
O -4.13715   -2.50065   -5.14798   0.253165   0.450826   -0.47359  
O -3.66111   -0.716363  -6.29944  -0.154309  -0.408243   -0.149375 
C -2.02416    0.251111  -4.3772   -0.106168  -0.806289    0.165055 
C -1.18429    0.633249  -3.37507   0.267678  -0.718991    1.67742  
C  1.52257   -0.567847   1.83819   0.47008   -0.208063   -1.32227  
C  2.37256   -0.18532    2.83166   0.999254   0.592026    1.56728  
H  6.24651    0.0453225  3.05365  -0.201605  -0.12781     0.33718  
H  6.45845    1.37316    4.26598  -0.80063   -0.360139   -0.467187 
H  5.94993    1.68108    2.59417   0.908463   0.905161   -0.811869 
H  4.67131    1.55123    5.58262  -0.5083    -0.247998   -0.0979438
H  3.40127    2.46613    4.77583   0.112474  -0.410086   -0.229522 
H  3.05338    0.80053    5.28276   0.453929   0.0812234  -0.188912 
H  4.54078    1.69029    1.0911    0.121214   0.00496912 -0.230909 
H  3.2483     0.790329  -0.753149 -0.387461   0.0172655   0.596917 
H  0.974804  -1.66612   -0.807764 -0.428277  -0.593151   -0.243622 
H  0.0122361  1.19595   -1.05312   0.22462    1.22561     0.454736 
H -1.40244   -2.12715   -1.3927    0.135577   0.00331286 -0.0210155
H -2.82443   -2.89937   -3.25308   0.183396   0.804211   -0.0264579
H -2.11514    0.87451   -5.23427  -0.397508   0.202971   -0.456224 
H -0.680008   1.57429   -3.38333   0.152962   0.385974   -0.180238 
H  0.657792  -1.17996    2.03286  -0.0539407 -0.0218475   0.188033 
H  2.2191    -0.500677   3.87225  -0.32499    0.00587688 -0.546534 
36
Energy=-233.822681191 Properties=species:S:1:pos:R:3:forces:R:3
C  1.64775   1.1313      5.56477   0.298165  -0.273345    -0.18368  
N  1.02146   0.0372086   4.87325  -0.105801  -0.86228     -0.11071  
C  0.488434 -1.06646     5.67085   0.906232   0.356779    -0.988627 
C  1.12357  -0.112631    3.50354   0.38783    0.63557      0.201659 
C  1.21879   1.04938     2.71657  -0.31491   -0.0680024   -0.865386 
C  1.26609   0.971154    1.32884   0.0237624 -1.11919      1.0354   
C  1.26527  -0.281972    0.667659  0.447473   0.312638     0.495519 
C  1.30178  -0.41735    -0.75563  -0.138106  -0.162469     0.165448 
C  1.32922   0.582718   -1.64392   0.424437   0.696301    -0.185557 
C  1.31672   0.372121   -3.06553   0.127213  -0.0802725    0.0135605
C  1.27207  -0.883261   -3.67929  -0.131455   0.196144    -0.287723 
C  1.11042  -1.00832    -5.03972   0.243142  -0.31629      0.495076 
C  1.12126   0.12445    -5.80413  -0.362845   1.20777     -1.48491  
N  0.954147  0.00714986 -7.23955   0.520813  -0.992428    -0.0860738
O  1.01202  -1.11991    -7.72743  -0.165156   0.455518     0.500997 
O  0.829418  1.00242    -7.91422  -0.139205   0.530996     0.138709 
C  1.2704    1.40475    -5.24931  -0.190976  -0.624141    -0.02405  
C  1.34951   1.49875    -3.8916    0.13612    0.332095     0.37449  
C  1.31677  -1.43749     1.46103  -0.389977   0.740985     0.517973 
C  1.21739  -1.34011     2.83896   0.0233315  0.121897    -0.648582 
H  2.18406   0.767081    6.43775   0.0436639 -0.220912     0.17748  
H  0.926795  1.85295     5.90659  -0.411904   0.471032     0.116188 
H  2.38492   1.61149     4.92258  -0.0740132  0.059472    -0.0161009
H  0.136903 -1.76087     4.92109  -0.304679  -0.431116     0.340952 
H  1.25285  -1.53862     6.30171  -0.0933458  0.105415    -0.0766408
H -0.332906 -0.731735    6.26847  -0.442162   0.265196     0.468808 
H  1.13532   2.01271     3.20336   0.135503  -0.0663071   -0.202649 
H  1.33992   1.86173     0.766678 -0.0966895  0.661022    -0.393002 
H  1.26299  -1.42581    -1.15077  -0.0310124 -0.000605272  0.259339 
H  1.43223   1.63345    -1.32042  -0.216674  -0.698339    -0.203547 
H  1.37834  -1.78376    -3.13786  -0.118343  -0.591681     0.644926 
H  1.00252  -1.96998    -5.50714   0.0507562 -0.124629    -0.078472 
H  1.28152   2.28458    -5.85135   0.0506527  0.196162    -0.433599 
H  1.4841    2.44894    -3.39532  -0.124754   0.155507    -0.196891 
H  1.40795  -2.39433     0.979316 -0.0263907 -0.164007     0.0631165
H  1.24545  -2.2429      3.38851   0.0593053 -0.704489     0.456556 
36
Energy=-233.123550393 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68765   -0.0487206  1.78823    0.183669   0.273366   -0.38854  
N  6.07354   -0.122155   0.49013   -0.636341  -0.0493501  -1.43203  
C  6.86769    0.1116    -0.716336   0.392009   0.0273916   1.5578   
C  4.70079   -0.178796   0.344063  -0.178203  -0.141871    0.844693 
C  3.95564   -0.828454   1.34475   -0.66057   -0.227502   -0.423224 
C  2.57697   -0.971176   1.2305     0.200645   0.60356    -1.25534  
C  1.87566   -0.427717   0.125829   1.1711     1.2996     -0.344335 
C  0.463107  -0.420194  -0.159974  -0.71733   -1.098       1.31434  
C -0.400656   0.579285  -0.371888   1.17017   -0.0502792   0.666303 
C -1.82618    0.350425  -0.35077   -0.613113   0.0172298  -0.782841 
C -2.59609   -0.396634   0.545787   0.411069   0.238998   -0.270861 
C -3.96897   -0.42071    0.461244   0.309576  -0.234964    0.118141 
C -4.5676     0.200219  -0.598803  -1.17847    0.92169    -1.08847  
N -6.01324    0.180854  -0.707907  -0.346666  -0.88385     0.732078 
O -6.64024   -0.348255   0.207819   0.553364   0.375723   -0.343769 
O -6.55208    0.617138  -1.69816    0.267885   0.341285   -0.307507 
C -3.8346     0.874921  -1.5871    -0.259145  -0.24618     0.558066 
C -2.4822     0.946516  -1.43109    0.164998   0.240326   -0.124955 
C  2.60328    0.342778  -0.792973   0.97343   -0.455157    0.687864 
C  3.98161    0.430264  -0.689859  -0.464041  -0.189256    0.141346 
H  7.73924    0.208704   1.68699    0.0879961 -0.0392665  -0.127649 
H  6.63403   -0.989168   2.30792   -0.0315098 -0.447681    0.332622 
H  6.22918    0.737881   2.38612   -0.217671   0.00818717  0.15724  
H  7.63291    0.773515  -0.336546   0.689047   0.262063   -0.612643 
H  7.31922   -0.804338  -1.11937   -0.164432   0.0730066   0.154711 
H  6.29939    0.61059   -1.47253   -0.118576   0.09365    -0.34104  
H  4.48741   -1.32029    2.14927   -0.281943   0.18942     0.0224724
H  2.04614   -1.46179    1.99999   -0.48973   -0.498018    0.538557 
H  0.0490249 -1.41759   -0.0685213 -0.418195  -0.127368    0.20125  
H -0.0505551  1.61323   -0.538276  -0.273628  -0.641305    0.138858 
H -2.16575   -0.986184   1.30906    0.691642  -0.198208    0.700485 
H -4.56839   -0.933751   1.19091   -0.0679922 -0.109205    0.0633496
H -4.30723    1.35455   -2.41368   -0.403237   0.0339932  -0.29066  
H -1.85159    1.43302   -2.16111   -0.207593   0.179118   -0.0768107
H  2.07552    0.838542  -1.58771    0.0960767  0.0291669  -0.140035 
H  4.4828     1.01072   -1.41766    0.365703   0.429683   -0.579467 
36
Energy=-233.53099875 Properties=species:S:1:pos:R:3:forces:R:3
C -2.24368   -4.03574  -2.1372    -0.0273146  0.51848     0.328759 
N -1.09555   -4.10536  -1.27433    0.526798  -0.489637    0.349902 
C -0.740194  -5.41145  -0.720899  -0.189783   1.36778     0.305214 
C -0.486094  -2.97476  -0.765105  -0.65771    0.344754   -0.470778 
C -0.499535  -1.80661  -1.54863    0.7921     0.638517    0.255767 
C  0.145295  -0.651139 -1.12057   -0.131188  -1.34341     0.713915 
C  0.796472  -0.601462  0.136797  -0.656328  -0.254546   -0.292072 
C  1.50076    0.550287  0.609378  -0.0034741  0.073351    0.173676 
C  1.84044    1.62467  -0.111917  -0.655393   0.547818   -0.680765 
C  2.5534     2.75831   0.410907   0.0990237  0.085186    0.332081 
C  2.78432    2.96489   1.77424    0.272163   0.0535398  -0.310103 
C  3.62067    3.96474   2.21397   -0.2941     0.0340378   0.156139 
C  4.1275     4.84115   1.29603    0.397349   1.1687     -0.964019 
N  4.97627    5.92871   1.74404    1.6048    -0.103985    0.37149  
O  6.18581    5.75994   1.60202   -0.88448   -0.0437145  -0.228454 
O  4.51534    6.90172   2.29368   -0.551886  -0.230409   -0.189603 
C  3.84161    4.74385  -0.0743877  0.23064   -0.093346    0.853777 
C  3.07332    3.69554  -0.485783  -0.455079  -0.399815   -0.377154 
C  0.682339  -1.72061   0.974518  -0.156074  -0.147067   -0.939879 
C  0.0806659 -2.87844   0.510306   0.195484   0.473094    0.0180419
H -3.15933   -4.0926   -1.55348   -0.347786  -0.0869493   0.23536  
H -2.26457   -4.84134  -2.84991    0.232891  -0.323622   -0.325383 
H -2.26073   -3.07668  -2.65326   -0.0972173 -0.28095    -0.10779  
H  0.261839  -5.25271  -0.348532   0.271004  -0.473716    0.249179 
H -1.40605   -5.72558   0.0934742  0.0373859 -0.00198705 -0.112477 
H -0.726439  -6.14827  -1.49594   -0.102953  -0.416642   -0.460278 
H -0.919474  -1.85636  -2.54518    0.094945   0.322155    0.184294 
H  0.114695   0.209869 -1.73076    0.0747899  0.596157   -0.503429 
H  1.80917    0.537268  1.64829    0.0298742 -0.241258   -0.0649364
H  1.50881    1.73987  -1.15884    0.373043  -0.265655    0.584924 
H  2.31894    2.38357   2.52312   -0.330443  -0.72446     0.40134  
H  3.85846    4.08148   3.25548   -0.0698961  0.0273013   0.176766 
H  4.23733    5.43281  -0.785304   0.174468   0.399231   -0.133706 
H  2.79667    3.5669   -1.52222    0.231275   0.120559   -0.108077 
H  1.09167   -1.66981   1.96739    0.049298  -0.131538    0.11662  
H  0.035302  -3.69782   1.17692   -0.0762295 -0.71796     0.46166  
36
Energy=-232.573779146 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0504633 -4.24525    3.64256  -0.00159096  0.214554   -0.813513 
N  0.885924  -3.15563    3.70398   0.616958   -0.0824866   0.804665 
C  1.47314   -2.83464    5.0044   -1.27659     0.264368   -0.541008 
C  1.07293   -2.277      2.6542   -0.49278    -0.431048   -0.412455 
C  0.917453  -2.76811    1.34527   0.523114    0.497429   -0.342931 
C  1.14769   -1.9516     0.243235  0.288339    1.01634     1.03319  
C  1.50168   -0.589257   0.405058 -1.17203    -0.295349    1.72414  
C  1.70794    0.410738  -0.608566  0.163535    0.346093   -2.49905  
C  0.883584   1.35587   -1.07453  -2.14579     0.767381    1.06297  
C  0.886356   2.23354   -2.2545    1.9613     -0.405353   -0.0344288
C  0.719896   3.62086   -2.30272   0.033771   -0.611633    0.262603 
C  1.17333    4.35834   -3.37185  -0.48076    -0.00928153 -0.113926 
C  1.68016    3.69436   -4.45344   0.310468   -0.743054   -1.32432  
N  2.12283    4.45134   -5.60886   1.53178     0.801587   -0.207675 
O  3.33799    4.60312   -5.71829  -0.791384   -0.456526    0.193228 
O  1.33243    4.96377   -6.36647  -0.416851   -0.379238    0.346083 
C  1.77191    2.2949    -4.50159  -0.106893    0.937371   -0.0373245
C  1.38653    1.59886   -3.39458  -0.155413   -0.384181    0.169128 
C  1.51317   -0.0691571  1.70762  -0.0279882  -1.16291    -0.0228022
C  1.33155   -0.909216   2.79361   0.0928161  -0.0359371  -0.409232 
H -1.05404   -3.86795    3.46133  -0.375882    0.126955   -0.0480198
H -0.0795851 -4.81519    4.55454   0.272604   -0.11863     0.249673 
H  0.196786  -4.89276    2.80231  -0.00429502 -0.371434    0.124421 
H  1.19214   -1.79993    5.13981   0.176493    0.324674    0.889763 
H  1.05634   -3.4532     5.80995   0.12123     0.204553   -0.390782 
H  2.53889   -2.92092    4.98201   0.698494   -0.136284   -0.0177882
H  0.730532  -3.8255     1.20774  -0.116432    0.279627   -0.210445 
H  1.01999   -2.34966   -0.726217  0.0236188  -0.290778   -0.826477 
H  2.64331    0.269056  -1.13737   0.199175    0.0459668  -0.345134 
H -0.0581843  1.60218   -0.553268  0.334095   -0.651435    0.430556 
H  0.227325   4.16017   -1.53992  -0.175477    0.222815    0.990983 
H  1.11327    5.4313    -3.38077  -0.113526    0.135475    0.0426808
H  2.16515    1.78244   -5.34978   0.11591    -0.0373508  -0.45671  
H  1.41141    0.519118  -3.36583   0.248027    0.0166384  -0.151104 
H  1.69051    0.982281   1.84526   0.0413913   0.0787836   0.127565 
H  1.36554   -0.468438   3.75402   0.100571    0.322303    0.753482 
36
Energy=-233.323134125 Properties=species:S:1:pos:R:3:forces:R:3
C  4.09865  -4.90835   -1.37619   -0.616008    0.482926   -0.229713 
N  4.37447  -3.56474   -0.944099   0.569603    1.41564     0.349971 
C  5.74424  -3.21053   -0.571563  -0.68438    -1.36166    -0.174143 
C  3.37459  -2.65943   -0.644727  -0.611296   -0.579966   -0.354375 
C  2.16982  -2.74243   -1.36606   -0.293       0.670918    0.106829 
C  1.1453   -1.82603   -1.1546     0.843473    0.322507    1.11589  
C  1.26577  -0.809149  -0.175354   1.46253    -0.420579   -0.121452 
C  0.368986  0.283593   0.102305  -1.6036     -0.148257   -0.271192 
C  0.511081  1.61205    0.031776   0.995721   -0.127449   -0.864786 
C -0.52807   2.56941    0.301085  -0.528688   -0.105998    0.26495  
C -1.886     2.23739    0.322945   0.0745448   0.265158    0.240569 
C -2.8322    3.12762    0.775422  -0.00564258 -0.383812   -0.387876 
C -2.43565   4.39773    1.08711    0.0784105   1.64444     0.809511 
N -3.42409   5.34536    1.56368   -0.932664   -0.222198   -0.62737  
O -4.60906   5.06571    1.39255    0.759217   -0.173312    0.141062 
O -3.06646   6.39374    2.04771    0.491485    0.101789    0.169989 
C -1.10034   4.81603    0.981224  -0.590727   -0.401329    0.111415 
C -0.176121  3.88719    0.604978   0.601748   -0.224124   -0.354407 
C  2.40754  -0.820756   0.639219   0.341279   -0.524256   -1.02522  
C  3.43821  -1.70864    0.379542  -0.496329    0.100635   -0.0364036
H  3.24468  -5.30596   -0.833037  -0.199717   -0.0534541   0.197392 
H  4.92577  -5.57617   -1.21103    0.450559    0.0228553   0.0169284
H  3.82421  -4.90332   -2.43027    0.167216   -0.233227   -0.294774 
H  5.98517  -3.99855    0.127652   0.971102   -0.0973818   0.425975 
H  6.43459  -3.23149   -1.42492   -0.261051   -0.0107628   0.0741167
H  5.7897   -2.26236   -0.0789394  0.0368618   0.392321   -0.0164063
H  2.09812  -3.46      -2.17346   -0.205301    0.0791636   0.201925 
H  0.252368 -1.91697   -1.71047   -0.682401    0.102501   -0.554151 
H -0.597681 -0.0920533  0.417064  -0.372806    0.139559    0.0443274
H  1.44473   2.06923   -0.340493  -0.31443    -0.454296    0.389809 
H -2.24825   1.30668   -0.0204211  0.0209772  -0.919623   -0.145368 
H -3.86729   2.85211    0.862628  -0.154695   -0.00389679 -0.0492326
H -0.797695  5.80941    1.22262   -0.114349    0.450344    0.0841401
H  0.86702   4.14112    0.48391    0.0179296   0.198009    0.193531 
H  2.47648  -0.114126   1.44658    0.135155    0.0661992   0.0585674
H  4.28283  -1.66445    1.01396    0.649277   -0.00939481  0.50997  
36
Energy=-233.608226484 Properties=species:S:1:pos:R:3:forces:R:3
C  5.43855   1.94112   3.34715  -0.286673  -0.140142   0.393762  
N  4.14971   2.48134   3.00868  -0.701239   0.38044    0.354137  
C  3.71606   3.71246   3.66814  -0.345565  -1.09604   -0.598645  
C  3.22363   1.7501    2.2899    0.579121  -0.504868   0.0227964 
C  3.70152   0.830379  1.3389   -0.507028  -0.117331  -0.592811  
C  2.8229    0.104818  0.54156  -0.43569    1.01324    0.99663   
C  1.42039   0.236405  0.693647  0.780727   0.0666849  0.427341  
C  0.469711 -0.437011 -0.13746  -0.156086  -0.256135   0.118362  
C  0.64429  -0.830062 -1.40434   0.785022  -0.421497  -0.19061   
C -0.365206 -1.51013  -2.16853  -0.205996  -0.15375    0.00334252
C -1.61522  -1.88242  -1.66501   0.065267   0.144453  -0.363057  
C -2.5951   -2.38847  -2.48737   0.10392   -0.230419   0.350957  
C -2.28277  -2.64259  -3.79331   0.214463  -0.637229  -1.44363   
N -3.29091  -3.22078  -4.66141  -0.873296   0.94367   -0.886058  
O -3.66678  -2.51254  -5.59348   0.612671  -0.354381   0.468309  
O -3.78389  -4.29859  -4.42351   0.403182  -0.095467   0.473578  
C -1.00971  -2.38716  -4.32557  -0.782613   0.0627333  0.348447  
C -0.085854 -1.81296  -3.50384   0.550099   0.195886   0.207863  
C  0.95124   1.04438   1.73977   0.898418   0.0630677 -0.216226  
C  1.8397    1.7976    2.48902  -0.186283  -0.27573   -0.360517  
H  5.78407   2.36005   4.28922  -0.0756526  0.130848   0.11202   
H  6.17682   2.17407   2.6001    0.433064   0.0430088 -0.472309  
H  5.3744    0.863071  3.48899   0.0442918 -0.125259  -0.129508  
H  3.1       4.18402   2.91579  -0.349836   0.551773   0.12275   
H  3.13421   3.5318    4.58141   0.121377   0.0236468 -0.0561949 
H  4.563     4.32947   3.88209   0.449661   0.277002   0.145227  
H  4.76722   0.782644  1.15471  -0.161292  -0.215501   0.0511798 
H  3.21323  -0.579484 -0.16127   0.257213  -0.459834  -0.628887  
H -0.494035 -0.643048  0.313506  0.0183401  0.296523   0.0657726 
H  1.61802  -0.712236 -1.91156  -0.627917   0.142242   0.339336  
H -1.85776  -1.81229  -0.639536 -0.059214   0.349484   0.807758  
H -3.58058  -2.60763  -2.11897  -0.102017  -0.106539   0.118098  
H -0.77111  -2.5908   -5.34452  -0.0670107 -0.216153  -0.402123  
H  0.920103 -1.60489  -3.83855  -0.0684629  0.0294442 -0.269458  
H -0.106251  1.08638   1.92915  -0.107159   0.126707   0.0781189 
H  1.43188   2.4018    3.25482  -0.217805   0.565426   0.604243  
36
Energy=-233.016169694 Properties=species:S:1:pos:R:3:forces:R:3
C -1.65111    3.62379     -3.38671  -0.23898    0.689317    0.356895  
N -0.712535   3.90455     -2.33385   1.26898   -0.0929928   1.02691   
C -0.220769   5.26693     -2.12605  -1.25407   -0.663737   -0.679198  
C -0.0486599  2.88921     -1.67253  -0.416497  -0.598175   -0.433113  
C -0.72273    1.66831     -1.48897   0.319031  -0.457756    0.777116  
C -0.133716   0.625706    -0.781716  0.719435   1.2193     -0.405038  
C  1.17963    0.745048    -0.26369  -0.283203   0.166025   -1.06988   
C  1.84632   -0.298178     0.453057  0.120822  -0.804188    0.936133  
C  1.50125   -1.59069      0.470437 -1.9509    -2.1896     -0.974273  
C  1.8971    -2.74813      1.29168   1.4424     1.43332     0.144016  
C  2.08606   -4.0833       0.922496 -0.229408   0.628092   -0.124314  
C  2.86454   -4.93013      1.67707  -0.40421   -0.00363462  0.00910135
C  3.3516    -4.47725      2.87092   0.659507   0.255905    1.00112   
N  4.1582    -5.38849      3.65988  -0.0625726 -0.273461    1.66767   
O  3.61418   -5.97044      4.59637   0.0289239  0.531189   -0.972049  
O  5.34296   -5.47936      3.43764  -0.0121958  0.103071   -0.547622  
C  3.10284   -3.17852      3.34066   0.119255  -0.913799   -0.141556  
C  2.39392   -2.34023      2.53247  -0.17736    0.17576     0.205329  
C  1.89958    1.908       -0.574342 -1.01514    0.130134    0.0507183 
C  1.27865    2.95471     -1.23534   0.0324611 -0.446493    0.302149  
H -2.64695    3.91835     -3.06436  -0.423239   0.070388    0.0439069 
H -1.68794    2.57727     -3.63334   0.266965  -0.264477   -0.131319  
H -1.42317    4.21157     -4.27494   0.194132  -0.0525264  -0.166188  
H -0.837923   5.81677     -2.82227   0.0672894  0.797215    0.0419093 
H -0.371276   5.63915     -1.10426  -0.0171312 -0.325987   -0.212691  
H  0.807659   5.35379     -2.40636   0.658281   0.191138   -0.142671  
H -1.75536    1.59429     -1.80539   0.174789  -0.191481    0.0424411 
H -0.664924  -0.278969    -0.663483 -0.43944   -0.645132    0.260523  
H  2.66864    0.000424095  1.09278   0.100395   0.148202   -0.0892629 
H  0.715955  -1.98289     -0.199484  0.186661   0.769423   -0.178916  
H  1.63067   -4.50584      0.068439 -0.291512   0.0136216  -0.992538  
H  3.07209   -5.93566      1.35968  -0.0745383 -0.13288    -0.0931545 
H  3.48279   -2.83213      4.27464   0.179589  -0.0675568   0.446952  
H  2.14799   -1.33283      2.83569   0.260015  -0.0447056   0.167928  
H  2.92764    1.97956     -0.26793   0.115285   0.131019    0.00609308
H  1.86223    3.81444     -1.43054   0.376175   0.715468   -0.133126  
36
Energy=-232.628092948 Properties=species:S:1:pos:R:3:forces:R:3
C  5.11877   1.12132   -4.19865   -0.164061    0.746473  -0.320021  
N  4.2759    1.88983   -3.32278   -0.322156    0.234191   1.55451   
C  4.42228   3.34451   -3.27288   -0.435228   -0.939076  -0.408964  
C  3.53667   1.28501   -2.32443    0.252659   -0.821754  -0.137564  
C  3.04191  -0.0104232 -2.56053   -0.615685    0.0297246  0.48298   
C  2.24273  -0.652793  -1.62094    0.372151    1.32753    0.656478  
C  1.93988  -0.0409378 -0.37941    0.69972     0.574486  -1.67803   
C  1.03551  -0.537957   0.620661  -0.967947   -1.14903    0.91966   
C -0.290789 -0.40675    0.737584  -1.10098     2.30835   -0.67518   
C -1.155    -0.71928    1.89013    1.00345    -1.34155   -0.106252  
C -2.34258  -0.197968   2.4122     0.651078   -0.0342462 -0.761838  
C -3.09733  -0.907339   3.31757    0.0841553   0.118018   0.0899304 
C -2.59984  -2.08543    3.79945    0.565469   -1.45662    0.714913  
N -3.36189  -2.84079    4.77499   -1.53897    -0.164111  -0.0809343 
O -4.49284  -3.18434    4.43652    0.796059    0.34563   -0.0726211 
O -2.92015  -3.05526    5.8796     0.626302    0.0727839 -0.230343  
C -1.36174  -2.60294    3.38895   -0.632905    0.357955   0.345068  
C -0.675937 -1.91463    2.43271    0.0701201  -0.212237   0.425763  
C  2.554     1.18661   -0.0907993 -0.136371   -0.416317  -0.894544  
C  3.30454   1.83338   -1.0585    -0.225503   -0.542058   0.134493  
H  4.82699   1.30695   -5.22956   -0.0775199   0.0361925 -0.381551  
H  5.03058   0.0635057 -4.02359    0.10446    -0.18459    0.264791  
H  6.15868   1.43213   -4.10704    0.221742   -0.0121764  0.168532  
H  3.83883   3.65503   -4.12791   -0.138127    0.848358  -0.26863   
H  4.03104   3.80311   -2.35535    0.159984   -0.349149  -0.510862  
H  5.44725   3.6141    -3.41619    0.68921     0.290439  -0.00427736
H  3.1952   -0.453367  -3.53635   -0.086638   -0.14803    0.267237  
H  1.8891   -1.62593   -1.82718   -0.468544   -0.715829  -0.167368  
H  1.53977  -1.13165    1.37424    0.237328    0.265444   0.371503  
H -0.882687  0.129615  -0.0248297  0.667638   -0.0236368  0.077116  
H -2.70284   0.760889   2.155     -0.182081    0.776426  -0.624178  
H -4.04648  -0.543221   3.66607   -0.0815154   0.131594   0.0480502 
H -0.977367 -3.52099    3.77118    0.00719376 -0.359742   0.339281  
H  0.29187  -2.24238    2.0817    -0.337528   -0.446619   0.17341   
H  2.40938   1.62373    0.880759  -0.0280927   0.171236   0.0607918 
H  3.73202   2.76352   -0.794074   0.331129    0.681937   0.228649  
36
Energy=-233.1122726 Properties=species:S:1:pos:R:3:forces:R:3
C  2.17574    3.73619  -4.22664   0.134949   -0.443803    0.0984657  
N  2.87409    3.5547   -2.98291   0.669664    0.00763483  0.303476   
C  4.13072    4.27708  -2.78939  -0.534438   -1.26353    -0.276167   
C  2.52481    2.56278  -2.08676  -0.527999   -0.179024   -0.495951   
C  1.17168    2.18578  -2.01205  -0.128627   -0.231983    0.817985   
C  0.744089   1.2353   -1.09123   1.49615     0.107764   -0.134277   
C  1.66425    0.585459 -0.231872  0.20401     0.384989   -1.40086    
C  1.30756   -0.4328    0.70891  -1.10509    -0.886035    1.03971    
C  0.328201  -1.33434   0.57465  -0.506651   -0.237716   -1.85554    
C -0.210397  -2.34952   1.47084   0.844139   -0.174921    1.41456    
C  0.335458  -3.62734   1.62542  -0.122141    0.448271    0.0397686  
C  0.0487716 -4.39836   2.72809  -0.252225   -0.27431    -0.43847    
C -0.885335  -3.94387   3.61606  -1.18691     0.0535396   0.981633   
N -1.23096   -4.7732    4.75503   0.521397    0.588457    1.40177    
O -1.24749   -4.20761   5.84658  -0.247367   -0.048047   -0.779045   
O -1.40105   -5.96417   4.63686   0.0232513   0.0464288  -0.651586   
C -1.54313   -2.71511   3.45265   0.445415   -0.797162    0.112162   
C -1.17874   -1.94056   2.39163   0.0389885   0.483976   -0.639758   
C  3.02819    0.859266 -0.410731 -0.709563    0.783326   -0.18444    
C  3.42933    1.84527  -1.29671  -0.458305   -0.355683    0.283466   
H  2.86749    3.66093  -5.06222   0.30395     0.00399018 -0.162512   
H  1.70391    4.70132  -4.28401  -0.350978    0.516334    0.0399858  
H  1.43634    2.94768  -4.36064   0.00352448  0.116753   -0.000242859
H  4.58729    3.75227  -1.96233   0.543821    0.438799    0.0543749  
H  4.77859    4.23418  -3.67464  -0.166828   -0.010959    0.128464   
H  3.94267    5.29335  -2.5144   -0.127268    0.727039    0.0499673  
H  0.448192   2.73357  -2.60233  -0.0247546  -0.240319    0.126832   
H -0.27797    0.97237  -1.06189  -0.819418   -0.141955    0.18899    
H  1.83059   -0.411796  1.65792   0.163352   -0.0404526   0.00250219 
H -0.207968  -1.4593   -0.382541  0.380798    0.609658    0.0507198  
H  0.970368  -4.06437   0.903461  0.782123    0.0689069  -0.651976   
H  0.522014  -5.35      2.88728   0.0237888  -0.167607   -0.0458027  
H -2.27356   -2.36753   4.14714  -0.303873   -0.0722124   0.347294   
H -1.65478   -0.991522  2.19167   0.00254963  0.0922412   0.270651   
H  3.74829    0.310222  0.168861  0.163852    0.0225348   0.0333522  
H  4.46819    2.02252  -1.38142   0.826715    0.0650775  -0.0695045  
36
Energy=-232.951400425 Properties=species:S:1:pos:R:3:forces:R:3
C  7.03836  -0.37923    0.0537016  0.270256  -0.315679  -0.631899  
N  5.9582   -0.678832  -0.847072  -0.709493  -1.01757   -0.124549  
C  6.25544  -1.11885   -2.21009    0.63001    1.14811    0.913789  
C  4.65381  -0.342968  -0.539268   0.163939   0.276468   0.770164  
C  4.26643  -0.366574   0.812785  -0.879541  -0.0507509 -0.119821  
C  2.95424  -0.0954887  1.1854    -0.0679561  0.30974   -1.43749   
C  1.97887   0.256508   0.219883   1.4305    -0.715951  -0.86183   
C  0.566042  0.44895    0.417597  -1.81786    0.370925   1.19027   
C -0.494111 -0.296546   0.0855384  1.22214   -1.61878   -0.348758  
C -1.91987  -0.125836   0.320712  -0.433404   1.35559    0.763768  
C -2.53966  -0.391265   1.54549    0.117697   0.164487  -0.348342  
C -3.78203   0.119054   1.84319    0.0894633 -0.495319   0.0408388 
C -4.46196   0.790472   0.866213  -1.05009    1.15057   -0.958054  
N -5.7748    1.33099    1.16023   -0.420405  -0.509826   1.00652   
O -6.20287   1.18208    2.30313    0.520209   0.0917963 -0.601028  
O -6.42763   1.84651    0.283104   0.270375   0.143533  -0.407888  
C -3.93018   0.99334   -0.416476  -0.230693  -0.240091   0.712898  
C -2.66544   0.543164  -0.653624   0.618639  -0.357799  -0.370733  
C  2.40422   0.419828  -1.10665    0.621676  -0.681159   0.670709  
C  3.70197   0.0959557 -1.46584   -0.157251   0.0922091  0.308107  
H  7.84467  -1.09312   -0.0965728  0.0913293 -0.202512  -0.0522765 
H  6.73382  -0.448106   1.08322   -0.0128153  0.122632   0.209414  
H  7.45195   0.607448  -0.150802   0.0302963  0.339361   0.0598489 
H  6.4071   -0.178033  -2.71978    0.368273   0.0909029 -1.07079   
H  7.16437  -1.73249   -2.26039   -0.293869   0.190351   0.198364  
H  5.43     -1.63931   -2.64776   -0.436166  -0.343538  -0.0316145 
H  4.97885  -0.715313   1.54951   -0.3622     0.190281   0.0725619 
H  2.69591  -0.118954   2.20878   -0.328393  -0.181704   0.801482  
H  0.371129  1.37167    0.951656  -0.349952   0.222356   0.179533  
H -0.372784 -1.27918   -0.403349   0.563073   0.390732   0.00848559
H -2.09842  -1.00412    2.28377    0.805261  -0.306838   0.527761  
H -4.23078  -0.02127    2.80956   -0.0793154 -0.058535   0.110397  
H -4.46702   1.51505   -1.1756    -0.406232   0.181488  -0.163141  
H -2.19832   0.646959  -1.62228   -0.0748307  0.280208  -0.0480965 
H  1.69999   0.773953  -1.8378    -0.0166019 -0.0472625 -0.168035  
H  3.96595   0.222381  -2.48179    0.313918   0.0315849 -0.800567  
36
Energy=-233.66759423 Properties=species:S:1:pos:R:3:forces:R:3
C  4.36797   -3.96209   2.62379    0.039191   0.780169  -0.337699  
N  3.3137    -4.08904   1.6655    -0.447135   0.336375  -0.394464  
C  3.18549   -5.3416    1.00123    0.164858  -0.730541   0.105741  
C  2.65623   -2.98017   1.15738   -0.574784  -1.69291    0.730464  
C  3.18581   -1.7254    1.30573    0.553902   0.929191  -0.0199834 
C  2.55703   -0.609912  0.818211   0.68235    1.16173   -0.0058476 
C  1.3041    -0.678029  0.24533   -0.261595  -0.0215085 -0.24647   
C  0.580238   0.412142 -0.341935   0.154732   0.989272   0.229207  
C  0.73148    1.75055  -0.167224  -0.175266  -1.12807   -0.107904  
C -0.0349349  2.74679  -0.855337   1.85997    1.55115    0.764894  
C -1.27919    2.59786  -1.38693   -0.930158  -0.0690818 -0.517359  
C -1.93138    3.61962  -2.04065   -0.444739   0.176427   0.449295  
C -1.33583    4.86358  -2.03976   -0.366633   0.677431  -0.55696   
N -2.00486    5.98086  -2.68435    0.873785   0.245158   0.83535   
O -2.95618    5.77721  -3.40914    0.224883   0.0535804  0.171022  
O -1.52379    7.07821  -2.40761   -0.694105  -0.348226  -0.562672  
C -0.114471   5.10078  -1.404     -0.0554078 -0.388982  -0.310842  
C  0.560123   4.05155  -0.848461  -0.0381057 -0.50589    0.138366  
C  0.755189  -1.95052   0.158156  -0.938918  -0.777808  -0.311333  
C  1.36273   -3.09276   0.612511   0.109995  -0.240336  -0.570022  
H  4.40422   -4.82194   3.26492   -0.0954649 -0.467102   0.274295  
H  4.08668   -3.08401   3.20623    0.544399  -0.092056   0.302868  
H  5.36262   -3.84669   2.14931   -0.236532   0.123242   0.19993   
H  2.45956   -6.01545   1.47716    0.110751   0.0637312  0.0725834 
H  2.89732   -5.19822  -0.0166061 -0.433108   0.147154  -0.76009   
H  4.15455   -5.84311   0.947336   0.0459607 -0.0729487  0.260088  
H  4.15668   -1.63786   1.74482    0.369765   0.240469   0.0133794 
H  3.07045    0.356561  0.774491  -0.0944534 -0.394843   0.362901  
H -0.187988   0.104207 -1.02204   -0.338363  -0.132393  -0.248484  
H  1.44911    2.19278   0.493291   0.458049  -0.310781   0.256596  
H -1.77806    1.6815   -1.22823   -0.456134  -0.880686  -0.108996  
H -2.96191    3.53531  -2.37068    0.301916  -0.149308  -0.218145  
H  0.275846   6.09111  -1.39844    0.198922   0.465824  -0.00206001
H  1.54151    4.21125  -0.37528   -0.64825   -0.140547  -0.288281  
H -0.225881  -2.07218  -0.291596   0.0224559  0.127387   0.034867  
H  0.848797  -4.04715   0.425728   0.513264   0.475734   0.365764  
36
Energy=-232.193609362 Properties=species:S:1:pos:R:3:forces:R:3
C  1.77292  -5.26135  -2.36807    0.740529   0.233092  -0.505127  
N  1.0171   -4.09135  -2.69405   -0.721522   0.532795  -0.0253314 
C  0.633414 -3.9407   -4.05711   -0.301723   0.669416  -0.414763  
C  0.945615 -3.00843  -1.83253   -1.21029   -0.918058  -0.864997  
C  1.84541  -2.86977  -0.80879    0.625718  -0.231183   0.673695  
C  1.79743  -1.81258   0.0615032  0.976621   0.317618   0.56938   
C  0.775606 -0.886957  0.0195995  2.3012     1.25992   -1.28743   
C  0.966835  0.473733  0.61544   -0.907136   0.489077   1.11599   
C  1.79189   1.54679   0.727605  -0.729089  -0.992763  -1.7944    
C  1.59048   2.87671   1.31628    1.35297   -1.64835    2.28019   
C  0.424826  3.57353   1.40921   -0.617899   0.186865  -0.00259229
C  0.277817  4.66164   2.24053   -0.248721   0.128239   0.772621  
C  1.32187   4.96501   3.08908    0.933873   0.5467     0.390726  
N  1.23762   6.07573   4.02312   -1.3654    -0.257005  -0.00122267
O  2.16848   6.8387    4.17537   -0.314493  -0.589795  -0.0582827 
O  0.14157   6.147     4.5761     0.81513    0.43211   -0.0784521 
C  2.49595   4.20824   3.12066   -0.136081   0.422393  -0.642052  
C  2.65817   3.19571   2.21897   -0.0647916 -0.227083  -0.730409  
C -0.162295 -1.07727  -0.986515  -1.14523    0.687511   0.00338258
C -0.135495 -2.10812  -1.89033    0.14902    0.12683   -0.253189  
H  1.46605  -5.67839  -1.42805   -0.212655  -0.170132   0.546877  
H  2.79117  -4.88007  -2.28329    0.63025   -0.901401  -0.0508342 
H  1.68693  -6.05328  -3.1383     0.0417469  0.696078   0.318837  
H  1.42455  -4.16488  -4.78608    0.0829416  0.0647075  0.312374  
H -0.205513 -4.56733  -4.26479   -0.686628  -0.804344  -0.366303  
H  0.269866 -2.92469  -4.22751    0.339437   0.0155446 -0.0803589 
H  2.65097  -3.57015  -0.74881    0.340163  -0.122471   0.223975  
H  2.62237  -1.60964   0.752779  -0.282932  -0.379098  -0.176283  
H  0.084418  0.485637  1.22268   -0.81055    1.13895    0.634965  
H  2.71226   1.6555    0.191      0.610154  -0.876975  -0.471766  
H -0.408607  3.21699   0.868798  -0.753131  -0.144862  -0.652133  
H -0.6784    5.15142   2.39474    0.22578    0.0937524 -0.330238  
H  3.25027   4.46298   3.82724    0.397421   0.0973476  0.337096  
H  3.59136   2.6114    2.20305   -0.660948   0.269293   0.0180643 
H -0.986994 -0.376548 -1.07837    0.0963923  0.122133   0.0679002 
H -0.902952 -2.10951  -2.6783     0.509864  -0.266847   0.5201    
36
Energy=-231.81255938 Properties=species:S:1:pos:R:3:forces:R:3
C  5.87412    1.81457    2.83505    0.0308094 -0.21078    0.428015  
N  5.548      0.555006   2.24022   -1.32209    0.0805513 -0.473381  
C  6.62975   -0.299392   1.88313    0.181535  -0.444392  -0.53706   
C  4.28349    0.326673   1.72165    1.10922   -1.08352    1.0082    
C  3.43267    1.37064    1.47034   -0.491707   0.890381  -0.112744  
C  2.17524    1.17599    0.962085  -0.347658   1.06789   -0.509966  
C  1.65803   -0.0891475  0.776132   0.382572   0.813665  -2.02397   
C  0.459542  -0.273549  -0.0441853 -1.56922   -0.415377   0.162761  
C -0.247142   0.372394  -1.00756    0.220438   3.65588    0.582837  
C -1.64071    0.367256  -1.58419    2.20986   -5.5119     1.32186   
C -2.68279    1.14274   -1.99116    0.403932   0.86981    0.128743  
C -3.85878    0.609462  -2.47006    0.151679  -0.176469  -0.859298  
C -3.91647   -0.756874  -2.64871   -0.571115  -0.22896   -0.445422  
N -5.11849   -1.35799   -3.20141    0.554036  -0.825462   0.559752  
O -5.86922   -0.696457  -3.8874     0.205937  -0.151833   0.288082  
O -5.2601    -2.54264   -2.90353   -0.371576   0.764586  -0.519659  
C -2.83175   -1.58907   -2.36062   -0.434983   0.0856977  0.175901  
C -1.71248   -1.04952   -1.79432   -1.0305    -0.294555  -0.330709  
C  2.51235   -1.1367     1.09381   -0.372478  -1.28367    0.149716  
C  3.78447   -0.982579   1.58187    0.17923   -0.105269  -0.387509  
H  6.24672    2.49359    2.09221    0.382084   0.695382  -0.420505  
H  6.6746     1.55882    3.5302    -0.0418642  0.510252   0.307617  
H  5.01862    2.30053    3.34471    0.509253  -0.571776  -0.107597  
H  7.56829    0.222129   1.64923   -0.389059   0.13107    0.0108149 
H  6.81517   -0.990956   2.67493    0.453638  -0.581705   0.879833  
H  6.34671   -0.922125   1.03131    0.0778998  0.239992  -0.197934  
H  3.80323    2.36469    1.60304   -0.0248943  0.415456  -0.0734989 
H  1.57767    2.01553    0.591033   0.276898  -0.152714   0.420218  
H  0.0147836 -1.16082    0.35891   -0.833332  -0.693251  -0.00499023
H  0.0733656  1.27683   -1.48308    1.68251    0.812679   0.346541  
H -2.54746    2.18937   -1.99661   -0.0976896  1.09606    0.280627  
H -4.64713    1.22417   -2.89275    0.0727607 -0.026314   0.420862  
H -2.91897   -2.6311    -2.55987   -0.0759191 -0.538065  -0.133844  
H -0.861064  -1.69405   -1.52565   -0.783144   0.383046  -0.342042  
H  2.16724   -2.15784    0.960564  -0.107118   0.0416645 -0.0847286 
H  4.38148   -1.89388    1.73354   -0.219952   0.741946   0.0924743 
36
Energy=-231.026035815 Properties=species:S:1:pos:R:3:forces:R:3
C  0.461679   3.21716    4.75755   -0.0572928  0.428552  -0.121086  
N -0.41409    2.88503    3.67619    0.700061  -0.993754  -1.32845   
C -1.8191     2.91677    3.90566   -0.56348    0.561023  -0.3812    
C  0.0646233  2.21727    2.56041   -1.06528    1.41196    0.0730635 
C  1.27839    1.58277    2.5935     0.900236  -0.382936   0.174595  
C  1.77995    0.918294   1.50526    0.817659  -0.807013   0.358777  
C  1.13889    0.942682   0.284157  -0.225467  -2.25766    1.00773   
C  1.48024   -0.0642696 -0.741007   0.779588  -0.211175  -1.76248   
C  1.91246   -1.34319   -0.890353  -0.346073  -2.44455    2.97227   
C  2.3753    -2.40247   -1.89561   -0.681724   6.27197   -2.46379   
C  2.24334   -3.71303   -2.23906   -0.36751   -0.139097   0.96964   
C  2.60485   -4.19291   -3.4783    -0.215299   0.147425  -0.76813   
C  2.99874   -3.27596   -4.43023   -0.413182   0.157393  -0.475476  
N  3.32515   -3.71314   -5.77748    1.04922   -0.262783  -0.0508954 
O  2.45959   -3.85761   -6.61519    0.412733   0.108446   0.540356  
O  4.52936   -3.90522   -5.93608   -1.06232    0.0829347 -0.251507  
C  3.03665   -1.90415   -4.16782    0.524191  -0.460654  -0.119632  
C  2.76932   -1.4619    -2.90389    0.747846  -0.663256  -0.906367  
C -0.0602649  1.6421     0.252562  -0.587205   0.317785  -1.19199   
C -0.606166   2.2993     1.32509   -0.284538  -0.281515   0.108329  
H  0.388622   2.48191    5.53586    0.0743212 -0.454101   0.761682  
H  0.0647571  4.16795    5.1151     0.477272   0.178686   0.350255  
H  1.52596    3.29529    4.45924   -0.819615   0.251362   0.00515401
H -2.37484    2.09299    3.4365     0.382888   0.162881   0.0316884 
H -2.03117    2.91538    4.95189   -0.0607543 -0.263127   0.87516   
H -2.21766    3.86708    3.54294   -0.302371   0.125919  -0.277697  
H  1.80068    1.54441    3.52559    0.299884  -0.214923   0.231428  
H  2.65219    0.261918   1.59445   -0.163793   0.468682   0.125955  
H  1.42188    0.526176  -1.63292   -0.315178  -0.0657933 -1.24542   
H  2.03183   -2.03516   -0.0817965 -0.546615   0.707231   2.26577   
H  1.78502   -4.36226   -1.54464   -0.286022  -0.798948   0.6915    
H  2.40237   -5.21285   -3.78933    0.27601    0.092548   0.341712  
H  3.30657   -1.2398    -4.95453    0.0916479  0.379319  -0.438552  
H  2.82999   -0.38812   -2.66757    0.0566869 -0.886809  -0.386859  
H -0.618247   1.69076   -0.677957   0.0714277 -0.130726  -0.0563996 
H -1.5939     2.7625     1.18469    0.702051  -0.135302   0.340865  
36
Energy=-233.180469092 Properties=species:S:1:pos:R:3:forces:R:3
C -0.977874  -4.60786  -2.62497    0.42722    0.704339  -0.254434  
N -0.855272  -4.27859  -1.23842   -0.249945   0.467575   0.0435174 
C -1.72871   -4.96093  -0.344559  -0.581016   0.18253    0.726056  
C -0.19461   -3.13253  -0.825949  -0.0106891 -1.82378    0.589266  
C  0.0878529 -2.13041  -1.71638    0.108922   0.70429   -0.810132  
C  0.743462  -0.987894 -1.33932   -0.284254   0.800089  -0.918065  
C  1.24954   -0.831123 -0.0657548 -0.840894   1.06164   -0.261897  
C  1.7384     0.457001  0.38611    0.8166    -0.0476646  0.0580579 
C  1.74145    1.73032  -0.0865462 -0.124413  -1.52627    0.17067   
C  2.38725    2.83303   0.562104  -1.30999    1.47335   -1.53537   
C  3.40502    2.7601    1.46308    0.581461  -0.0292885  0.677639  
C  3.97203    3.8795    2.03066    0.684493   0.372774  -0.402906  
C  3.56144    5.11125   1.56557    0.404859   0.426891  -0.328668  
N  4.17438    6.3247    2.07972   -0.751317   0.372492   0.639702  
O  5.3136     6.61902   1.78412   -0.546291  -0.26776    0.161427  
O  3.42415    6.96788   2.81159    0.858213  -0.184874  -0.592492  
C  2.60559    5.24154   0.554852   0.0543397 -0.125762   0.665092  
C  1.98643    4.12192   0.077693  -0.0788569 -0.745528   0.0401111 
C  1.00729   -1.88336   0.807323   0.541865  -0.27132    1.15735   
C  0.335429  -3.03147   0.474646  -0.463417   0.119434   0.276267  
H -1.53632   -5.51622  -2.74634   -0.153291  -0.379538  -0.00143253
H  0.0517948 -4.76649  -2.94748   -0.0875757  0.0485024 -0.704882  
H -1.48161   -3.81517  -3.21291    0.236331  -0.331532   0.0475931 
H -2.50163   -5.56695  -0.83741    0.342528   0.37214   -0.0314093 
H -1.15842   -5.59605   0.29652    0.446869  -0.881701   0.531235  
H -2.21073   -4.24797   0.328386  -0.313697   0.106793  -0.0490722 
H -0.291464  -2.22041  -2.71191   -0.0394922  0.158722  -0.366836  
H  0.79835   -0.11996  -2.0051     0.10289   -0.56047   -0.0105694 
H  2.29896    0.279821  1.28161    0.214544   0.321115   0.725392  
H  1.23626    2.04128  -0.97813   -0.378892  -0.33964   -0.33291   
H  3.80918    1.80881   1.67631    0.281239  -0.825829   0.465626  
H  4.85062    3.82857   2.66589   -0.349473  -0.126333   0.125121  
H  2.35987    6.21652   0.205337  -0.16375    0.463359  -0.216422  
H  1.20401    4.20642  -0.692496   0.532292  -0.0884298  0.480883  
H  1.37226   -1.8166    1.82807    0.0415782  0.12695   -0.0305801 
H  0.155001  -3.762     1.27694    0.0510087  0.272724  -0.732931  
36
Energy=-231.810556096 Properties=species:S:1:pos:R:3:forces:R:3
C  0.160136  5.56277   1.4107     0.308231  -0.0436538   0.329952 
N  1.12962   4.91046   0.585415  -0.306731  -1.73538    -0.522328 
C  1.95018   5.70978  -0.260384   0.861744   0.145587    0.198143 
C  1.04673   3.54939   0.339081   1.37175    0.848193    0.427371 
C -0.108646  2.8613    0.600875  -0.633416  -0.3695     -0.120386 
C -0.219339  1.51494   0.371925  -0.985051  -1.80671    -0.329922 
C  0.860687  0.759032 -0.0340186  2.5999     0.0473783  -0.449468 
C  1.23348  -0.619376 -0.460046  -2.60166   -2.20559     1.42519  
C  1.53406  -1.69128   0.318043  -1.70441    0.786024    0.72228  
C  1.28132  -3.14806   0.2208     3.46916    0.570196   -2.34195  
C  0.15017  -3.80499  -0.15587   -0.591962   0.142805   -0.177787 
C  0.157019 -5.12582  -0.545817   0.104747  -0.428209   -0.348854 
C  1.38015  -5.75129  -0.667659   0.0200133 -0.722413    0.191556 
N  1.44775  -7.1365   -1.10156    0.577457   0.370185   -0.864192 
O  0.711191 -7.96212  -0.603912   0.232849   0.418706   -0.203894 
O  2.27133  -7.33989  -1.9918    -0.579601  -0.276671    0.759319 
C  2.58195  -5.08695  -0.409814  -0.395371  -0.260641    0.371575 
C  2.54497  -3.80918   0.0703126 -0.338547   0.162988    0.477793 
C  2.0406    1.46273  -0.235936   1.18518    0.91019     0.0320306
C  2.18479   2.81229  -0.0406518  0.0927351  0.433871   -0.550054 
H -0.469363  6.19587   0.8152    -0.565063   0.555466   -0.300132 
H  0.769219  6.17554   2.07622   -0.423297   0.215735    0.453182 
H -0.490451  4.8608    1.96906    0.774513   0.530665   -0.158745 
H  2.26985   5.20881  -1.18472   -0.241465  -0.0393393   0.408795 
H  1.45443   6.6183   -0.521951  -0.634982   0.665962   -0.368499 
H  2.83473   6.02677   0.296912   0.429159  -0.0271747  -0.0346306
H -0.965304  3.41806   0.915865  -0.453652  -0.146366   -0.0592042
H -1.19201   1.01253   0.404792   0.226321   0.287363    0.354499 
H  0.93138  -0.830482 -1.46588   -0.152745  -0.204756   -0.55948  
H  1.86324  -1.62204   1.33475    0.166405   1.1467      0.652767 
H -0.747501 -3.25266  -0.209699  -0.910348   0.439745    0.0801073
H -0.722887 -5.61908  -0.946405   0.0267303  0.0794217   0.434106 
H  3.49771  -5.60756  -0.563121   0.472505  -0.235742   -0.122405 
H  3.47988  -3.28128   0.314812  -0.64258   -0.272995   -0.209785 
H  2.92538   0.92572  -0.565099  -0.0732129  0.00479317  0.0481392
H  3.15648   3.25918  -0.297556  -0.685304   0.013171    0.354914 
36
Energy=-230.241687008 Properties=species:S:1:pos:R:3:forces:R:3
C  2.95381    1.70056   5.34393  -0.340711   0.720039    0.510803  
N  2.27242    2.2748    4.22463   0.24583   -0.593077   -1.42773   
C  1.67319    3.5574    4.37556   0.627074   0.875267    0.179423  
C  1.92434    1.50165   3.12867   0.871879   1.66923    -0.00759838
C  1.90824    0.134483  3.21518  -0.200041  -0.779339   -0.147064  
C  1.5727    -0.656426  2.14783  -0.920684  -1.83259    -0.921281  
C  1.33663   -0.122734  0.897995 -0.768656   2.60798    -2.8058    
C  0.709667  -0.380884 -0.484007  0.907309  -3.59979     0.0585008 
C  1.16176   -0.295785 -1.76194   3.46058    1.57844    -0.98369   
C  1.04109   -0.871238 -3.17619  -5.2626    -1.37163     4.18313   
C  1.77328   -1.33128  -4.22747   0.823524   0.422193    0.310653  
C  1.22891   -2.11254  -5.22245  -0.157801  -0.749151    0.0581861 
C -0.0755252 -2.5321   -5.06581  -1.25979   -0.174352   -0.116872  
N -0.717883  -3.39078  -6.04738   1.41963   -0.169281   -0.278561  
O -1.9125    -3.3319   -6.25044   0.514565  -0.0203589   0.314179  
O  0.0834653 -4.1186   -6.63073  -0.89043    0.108169   -0.0758557 
C -0.835728  -2.18846  -3.94502  -0.0706755  0.443086   -0.417567  
C -0.307856  -1.33262  -3.02119  -0.581844  -0.437964   -1.18866   
C  1.41716    1.26096   0.814058  0.718176   1.82549     0.247196  
C  1.72654    2.08742   1.86358  -0.519447   0.373118    0.171806  
H  2.95205    0.628703  5.29068   0.1706    -0.207985    0.213231  
H  2.34232    2.02523   6.18658   0.504964  -0.240471    0.669103  
H  4.00541    2.03692   5.43771  -0.480439   0.104871   -0.0557747 
H  1.63992    4.13945   3.44408   0.15873   -0.254217    0.343474  
H  0.680012   3.47368   4.75791  -1.12951   -0.130325    0.19335   
H  2.21498    4.12853   5.13304   0.25423    0.0945141  -0.212428  
H  2.08578   -0.311201  4.17064  -0.135269  -0.52878     0.0163376 
H  1.38081   -1.72732   2.27412   0.395552   0.256411    0.160823  
H -0.0654943 -1.09686  -0.299509 -0.737454  -0.650826   -0.205694  
H  1.92084    0.386417 -2.08636   1.37594    1.15047     1.72055   
H  2.8092    -1.12979  -4.23416   1.01997    0.331604   -0.234312  
H  1.8325    -2.56663  -6.00187  -0.104079   0.428816    0.00196111
H -1.82262   -2.57762  -3.857    -0.525125  -0.24851     0.0176314 
H -0.904359  -1.0203   -2.14989   0.340247  -0.326482   -0.79367   
H  1.23258    1.74315  -0.141454  0.104122  -0.00769368  0.163815  
H  1.69534    3.17141   1.67951   0.171624  -0.666883    0.338409  
36
Energy=-229.778742817 Properties=species:S:1:pos:R:3:forces:R:3
C -4.4326    0.970993   1.60356  -0.270381   0.709624  0.196952 
N -3.21774   1.68964    1.36997   1.52532   -0.658652 -0.304847 
C -3.28004   3.0994     1.18003   0.149729   0.66465   0.763319 
C -2.05993   1.02114    1.00581  -0.273383   1.24548   1.29986  
C -2.11379  -0.266042   0.539798  0.0551434 -0.882808 -0.151166 
C -0.98608  -0.954149   0.176292  0.913219  -1.47196  -1.23232  
C  0.274655 -0.425766   0.360713  3.09987    3.70222  -1.42366  
C  1.67604  -0.486878  -0.365413 -0.484517  -3.20323   0.818222 
C  2.91258   0.0614455 -0.488144  0.454475   3.99279   0.955644 
C  4.36218  -0.20968   -0.900169 -4.37309   -5.47075  -0.670675 
C  5.65204   0.212679  -0.796111 -0.387881   0.933641  0.43378  
C  6.71944  -0.569037  -1.17856   0.31516   -0.737375  0.450287 
C  6.45704  -1.86686   -1.56445  -0.109807  -0.731374 -0.721664 
N  7.52921  -2.76789   -1.95389   0.763987   0.543079  0.901734 
O  7.50702  -3.33796   -3.02456  -0.213614   0.19998   0.601141 
O  8.42314  -2.83671   -1.11227  -0.298699  -0.246905 -0.84069  
C  5.16165  -2.39034   -1.57411   0.251202   0.200361 -0.525393 
C  4.11049  -1.56766   -1.28628   1.37122   -0.618933 -0.654943 
C  0.313363  0.856827   0.891374 -0.339652   1.61511   1.28488  
C -0.792586  1.58615    1.24521   0.116001   0.408715 -0.173565 
H -4.61144   0.259721   0.820095 -0.437162  -0.333532 -0.400937 
H -5.18749   1.75702    1.56235  -0.44584   -0.463956  0.302267 
H -4.44842   0.427811   2.56922   0.104696   0.430153 -0.320537 
H -2.34161   3.5449     0.821618 -0.341697  -0.404791  0.152631 
H -4.05977   3.3591     0.498731 -0.602132   0.17606  -0.884937 
H -3.56368   3.57604    2.12123   0.207319   0.234167  0.257374 
H -3.07625  -0.704777   0.384107 -0.0676908 -0.422691 -0.14292  
H -1.05151  -1.9033    -0.366312 -0.256774   0.162943  0.312673 
H  1.59454  -1.53234   -0.584314  0.621922  -1.05261  -0.884783 
H  3.13101   1.09544   -0.315002 -1.66594    1.44404   1.06714  
H  5.83052   1.1491    -0.343302  0.313087   1.06546   0.209712 
H  7.74908  -0.276891  -0.998253 -0.254939   0.200224 -0.29849  
H  5.02446  -3.41213   -1.83918  -0.0540743 -0.566434 -0.145624 
H  3.07912  -1.9515    -1.32453   1.13046    0.101724 -0.123157 
H  1.27647   1.33238    1.05214  -0.124084  -0.112569 -0.0391795
H -0.628166  2.6158     1.59547  -0.391452  -0.651858 -0.0681355
36
Energy=-232.554557899 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88326   0.545365   1.04228    -0.0496673 -0.472638   0.158702  
N  6.0937    0.497957  -0.14963    -1.3758     0.202986   0.0579046 
C  6.62942   1.09241   -1.32701     0.650341   0.111607  -0.170317  
C  4.74344   0.191503  -0.0955674   1.27403   -0.616139  -1.07447   
C  4.06455   0.234428   1.09362    -0.447507  -0.0542212  0.835494  
C  2.73079  -0.0674175  1.17927    -0.578105   0.508856   0.936616  
C  2.02355  -0.534644   0.0910762  -0.826058   2.80872    0.00610416
C  0.531526 -0.406194   0.0498905  -0.0438724 -1.35495    0.118046  
C -0.534009  0.411388   0.252225    2.00436   -0.520817  -0.336605  
C -1.90687   0.0355172  0.0664655  -0.533558   2.08274    0.891175  
C -2.3651   -1.23311   -0.116701   -0.508068  -0.848685  -0.194287  
C -3.70657  -1.52738   -0.21942    -0.409468  -0.234192   0.485578  
C -4.60513  -0.503173  -0.00558716 -0.893751   0.629659   0.668531  
N -6.03835  -0.745666  -0.0306342   0.409207  -0.75445   -0.989953  
O -6.77683  -0.280984   0.812303    0.471752  -0.0334422 -0.367708  
O -6.37381  -1.44433   -0.985365   -0.332111   0.325065   0.76412   
C -4.19064   0.794308   0.30572     0.150222  -0.363401  -0.330445  
C -2.85617   1.08373    0.304409    0.755833  -0.162808  -0.201349  
C  2.74277  -0.630262  -1.09287    -0.462724  -0.683476  -1.05824   
C  4.07092  -0.315523  -1.22399     0.0296991  0.309015  -0.144751  
H  7.49344   1.42817    1.04818     0.410459   0.511072   0.0807915 
H  7.51892  -0.337253   0.962798    0.344175  -0.059965   0.659049  
H  6.27814   0.541267   1.97051     0.68559   -0.209457  -0.658031  
H  7.22225   0.396289  -1.93654     0.0268283  0.0155404  0.149012  
H  5.84666   1.49109   -1.93359    -0.670202   0.103089  -0.518775  
H  7.24781   1.95537   -1.06936     0.270966  -0.0743443  0.0910466 
H  4.58367   0.593597   1.95651    -0.266349   0.127648   0.402435  
H  2.15794   0.148779   2.08738     0.435429  -0.195731  -0.151491  
H  0.310574 -1.42945   -0.177405   -1.11007   -0.637851  -0.52492   
H -0.455461  1.45003    0.501016    0.594706   0.340939   0.130108  
H -1.66035  -2.01866   -0.112315    0.522147  -0.769532  -0.248386  
H -4.07761  -2.54659   -0.258806    0.160456   0.179193  -0.330349  
H -4.92993   1.53416    0.503712   -0.344339   0.3792     0.136284  
H -2.51074   2.10871    0.510828   -0.180187  -0.671218  -0.124058  
H  2.23995  -0.983069  -1.98856    -0.147108   0.068306   0.0644255 
H  4.50724  -0.374682  -2.23197    -0.0172604  0.0136759  0.788714  
36
Energy=-230.975044499 Properties=species:S:1:pos:R:3:forces:R:3
C -3.69392    2.89362   -1.66395    0.0981263  0.830611    0.30137  
N -3.05712    2.46305   -0.45737    0.265828  -1.08448     0.395898 
C -3.38862    3.16155    0.738537   0.183844  -0.238678    0.645625 
C -1.93611    1.64907   -0.48581   -1.44835   -0.18038     0.979078 
C -1.20453    1.50777   -1.63547    0.25339   -0.134312   -0.761461 
C -0.0943678  0.706969  -1.69554    1.47279   -0.324056   -0.813309 
C  0.28529   -0.084181  -0.631302   1.97453    2.13942     3.10157  
C  1.73906   -0.488851  -0.255423   0.166096  -1.55775    -1.32495  
C  2.86652   -0.348373   0.488784  -1.0346     2.82863    -1.56544  
C  4.20158   -0.994265   0.44682   -2.97125   -3.41678     0.81239  
C  5.4747    -0.770776   0.0200141 -0.150042   0.787246   -0.13448  
C  6.44929   -1.74306    0.0590311  0.461181  -0.333418    0.818032 
C  6.13544   -2.94043    0.667235  -0.103978  -0.584553   -0.245411 
N  7.12547   -4.00006    0.762728   0.594433   0.180058    0.873755 
O  7.39379   -4.67335   -0.210156  -0.19364    0.392167    0.476726 
O  7.64138   -4.09234    1.87516   -0.335778  -0.275791   -1.0089   
C  4.87937   -3.17944    1.23055    0.514055  -0.0545132  -0.307069 
C  3.89932   -2.23873    1.09219    0.423851   0.0461626  -0.1393   
C -0.503537   0.0254123  0.506189  -0.680477  -0.374039    1.13789  
C -1.60704    0.832329   0.612986   0.0604588  0.104129    0.187366 
H -3.43086    2.26392   -2.49219   -0.0148936 -0.312366   -0.260923 
H -3.2744     3.88899   -1.81444   -0.559398   0.500804   -0.754689 
H -4.79911    2.91414   -1.587      0.569971   0.0924877   0.236836 
H -2.97732    4.17809    0.809613   0.109267  -0.0639933  -0.188585 
H -4.44946    3.21763    0.843815  -0.939568   0.228849   -0.0763799
H -3.05435    2.58115    1.60161    0.166816   0.273355   -0.0819101
H -1.47183    2.10816   -2.47877    0.191265   0.127995   -0.385198 
H  0.586232   0.745047  -2.55281   -0.432703   0.039459    0.0944109
H  1.69357   -1.34777   -0.893962   1.43983   -1.09026    -0.636817 
H  3.04815    0.469848   1.15539   -0.864827   0.934147    0.452409 
H  5.72832    0.206141  -0.288344   0.261411   0.838845   -0.652477 
H  7.48752   -1.53653   -0.18063   -0.325546   0.0162191  -0.328987 
H  4.70839   -4.10613    1.72568   -0.120768  -0.477737    0.265929 
H  2.89198   -2.42361    1.49667    0.715322   0.103469   -0.284114 
H -0.251224  -0.565151   1.38206    0.141376   0.0456613  -0.0715117
H -2.10861    0.875846   1.59096    0.111976  -0.00660794 -0.757371 
36
Energy=-233.315536503 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63219  -1.33382  -0.239429  -0.409732   0.985801   -0.437387  
N  5.55174  -2.1625    0.24132    1.45982   -0.0702218   0.0424245 
C  6.02232  -3.03684   1.26141   -0.295777  -1.07299    -0.16518   
C  4.27044  -1.68886   0.26297   -0.579759   0.648794   -0.0515415 
C  4.02933  -0.303366  0.249358   0.227935   0.0751899   0.624113  
C  2.76656   0.22252   0.235797   0.415464   0.718051   -0.209492  
C  1.66512  -0.613444  0.156778  -0.662846  -0.661347    0.0939478 
C  0.312122 -0.135883  0.100244  -0.800851  -1.03637    -0.403367  
C -0.085801  1.11749  -0.110195  -0.831688   1.11304     0.258555  
C -1.4702    1.62639  -0.159863   0.917006  -0.843185   -0.00656381
C -2.5987    0.83064   0.167889   0.564441   0.394408   -0.445796  
C -3.86725   1.30754  -0.0667391  0.767224   1.0091      0.569536  
C -3.99558   2.64932  -0.478401  -0.7726    -1.18504     0.238415  
N -5.31931   3.1472   -0.731113   0.53503   -0.0526059  -0.665592  
O -6.24877   2.39699  -0.507467  -0.160402   0.330494    0.12342   
O -5.4       4.24419  -1.26126   -0.312544  -0.175278    0.372463  
C -2.89447   3.43115  -0.721427  -0.473796   1.60575    -0.770268  
C -1.63501   2.94684  -0.596067   1.17629   -0.423239    0.147591  
C  1.87269  -2.00371   0.184352   1.22019    0.0405145   0.0593717 
C  3.15523  -2.54417   0.24991   -0.338762   0.723847   -0.262701  
H  6.80818  -1.51715  -1.27989    0.423293  -0.646438   -0.728693  
H  7.58641  -1.34728   0.308407  -0.642048  -0.275064   -0.0231776 
H  6.23164  -0.336367 -0.25766    0.58923    0.767081    0.0951613 
H  5.24094  -3.13081   1.97778   -0.650697  -0.623181    0.711905  
H  6.28915  -4.00368   0.817524   0.0114685 -0.0985071   0.291633  
H  6.87866  -2.64636   1.78994    0.36177    0.203822    0.0568592 
H  4.86984   0.363197  0.450196  -0.474735  -0.00457579 -0.272832  
H  2.67114   1.31468   0.248104  -0.118115  -0.549427    0.0889087 
H -0.468769 -0.917247  0.0879317  0.522944   0.317519    0.262667  
H  0.673897  1.88246  -0.22379   -0.123523   0.0464586   0.0159067 
H -2.42758  -0.158926  0.56013   -0.134255  -0.0201889  -0.0557994 
H -4.74061   0.774626  0.217902  -0.446356  -0.432318   -0.0873514 
H -3.08883   4.44103  -1.09271    0.157199  -0.22042     0.204308  
H -0.724986  3.53181  -0.826898  -0.839765  -0.264325    0.13828   
H  1.05174  -2.68675   0.130859  -0.369674  -0.0812921   0.00481789
H  3.28817  -3.6057    0.191367   0.0886139 -0.243839    0.185458  
36
Energy=-232.605293572 Properties=species:S:1:pos:R:3:forces:R:3
C -0.542817  -3.2908    -4.25144   0.422801    0.164698  -1.01392  
N  0.732258  -3.15964   -3.57934  -1.09748    -0.671771   0.201978 
C  1.83734   -3.59946   -4.36155   0.0607718  -0.680525   0.376644 
C  0.87959   -2.15725   -2.6628   -0.0375646   0.930681   0.789067 
C  0.0742875 -1.00677   -2.73889   0.391683   -0.092036  -0.665076 
C  0.157761   0.0100375 -1.82758  -0.427876    0.588002   0.094374 
C  1.00337   -0.100859  -0.736304  1.22833    -0.739191   0.054296 
C  1.26464    0.934546   0.236271 -0.00575849  1.85434    0.989086 
C  1.27548    0.742698   1.55409  -0.208672   -0.91439    1.06371  
C  1.40872    1.60218    2.76795   0.00981136  1.15695   -1.3913   
C  0.320362   2.42473    3.15917   0.836376   -0.46893   -0.440107 
C  0.528189   3.4741     4.02365   0.837813   -0.967151   0.974664 
C  1.80092    3.58941    4.61794  -0.828552    0.329322  -0.44694  
N  2.05293    4.68767    5.50975  -0.353089    0.69476   -0.35751  
O  1.23706    4.8578     6.39413   0.306642    0.0639783  0.0318768
O  2.98077    5.43497    5.24212  -0.270514   -0.618278   0.391761 
C  2.82548    2.73985    4.28438   1.41238     0.78009    0.915297 
C  2.66888    1.7644     3.35674  -0.406928   -1.33085   -1.15636  
C  1.83273   -1.23208   -0.640411 -0.611463   -0.587739  -0.947886 
C  1.78805   -2.24684   -1.59412  -0.684634    0.561064   0.223819 
H -1.05839   -2.35279   -4.2896   -0.704579    0.207823   0.358462 
H -1.24551   -4.09187   -3.97694   0.678878    0.140837   0.393849 
H -0.228959  -3.40971   -5.27273  -0.466082   -0.645263  -0.931415 
H  2.71873   -3.23401   -3.89019   0.902305   -0.0600368  0.390044 
H  1.82804   -4.69473   -4.41917   0.231646    0.0918067 -0.0429219
H  1.83454   -3.19648   -5.36292  -0.156222    0.20954   -0.607172 
H -0.491207  -0.839118  -3.65715  -0.0374036   0.0806474  0.576591 
H -0.492907   0.879873  -1.97622   0.424637   -0.229195   0.235537 
H  1.51217    1.94935   -0.123424 -0.510414   -0.450521  -0.0165852
H  1.15624   -0.269295   1.92405  -0.276905   -0.446157  -0.27451  
H -0.648147   2.22677    2.72884   0.00194459  0.157858  -0.0990779
H -0.264205   4.07776    4.39173  -0.42778     0.482469  -0.031906 
H  3.79339    2.93988    4.75195  -0.216101   -0.230494  -0.142376 
H  3.4827     1.09083    3.0287   -0.496659    0.621128   0.352717 
H  2.50473   -1.35721    0.181857  0.211728    0.167467   0.268861 
H  2.37446   -3.13273   -1.45531   0.266925   -0.150939  -0.117563 
36
Energy=-232.961208617 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77366   1.07347   -0.90767   -0.56197    -0.568791    -0.694403 
N  5.96237   1.18651    0.281566   0.818211    0.488523    -0.159707 
C  6.34216   2.33642    1.02997   -0.205384    0.35861      0.402728 
C  4.66309   0.764202   0.27549   -1.05454    -0.329384    -0.496165 
C  3.97027   0.628519  -0.940863   0.245858    0.746633     0.0564437
C  2.68035   0.177637  -1.00532   -0.0141667  -0.188151    -0.597415 
C  2.0304   -0.239427   0.1444     0.495523    1.00534      0.638073 
C  0.656429 -0.669206   0.0665416 -1.24936    -1.81114     -0.167489 
C -0.474903  0.0329536  0.041273  -0.389199    0.61934      0.492723 
C -1.87896  -0.425035   0.0757851  0.972335   -0.667644    -0.219798 
C -2.22822  -1.67562    0.648688   0.206131    0.653815    -0.551621 
C -3.49687  -2.17895    0.478728  -0.201282    1.3379       0.287511 
C -4.45573  -1.34361   -0.128802   0.471321   -1.52085     -0.145585 
N -5.75836  -1.89877   -0.384147  -0.130334    0.517614     1.39334  
O -6.56396  -1.19198   -0.957011   0.00624834 -0.412167    -0.27379  
O -6.00235  -2.96832    0.152041  -0.149636    0.150542    -0.659117 
C -4.12025  -0.104498  -0.613379  -1.42055     0.666863    -0.944838 
C -2.85115   0.366328  -0.548397   1.42308     0.567997     0.261614 
C  2.69089  -0.101655   1.37787    0.531606    0.235242    -0.672377 
C  3.98648   0.405259   1.45396   -0.262018   -0.412908    -0.786828 
H  7.40821   0.213234  -0.840736   0.89987    -0.405833     0.439681 
H  7.36167   1.94685   -1.22753   -0.415136   -0.179808     0.455465 
H  6.09215   0.782619  -1.68653    0.163364    0.176154    -0.850453 
H  7.15292   2.04068    1.6527     1.09163     0.189315     0.566873 
H  6.62671   3.14255    0.342804   0.0426531   0.0960916    0.292713 
H  5.56466   2.69517    1.68718   -0.458641    0.0543636    0.0820968
H  4.41079   1.07829   -1.83235   -0.318735   -0.405916     0.143894 
H  2.20997   0.124012  -1.99423   -0.037593    0.000356162  0.55819  
H  0.569423 -1.76265   -0.064947  -0.0958833   0.288952     0.280055 
H -0.404989  1.11476    0.0457047  0.129348    0.107594     0.0374589
H -1.46497  -2.22554    1.17539   -0.0313412  -0.09095     -0.0517556
H -3.82171  -3.07915    0.939044  -0.0530507  -0.636184     0.0125672
H -4.91485   0.449695  -1.1203     0.271296   -0.0328398    0.187585 
H -2.53347   1.33912   -0.968358  -0.445904   -0.704135     0.26427  
H  2.22571  -0.405593   2.29143   -0.352123   -0.0926226    0.202877 
H  4.49407   0.426934   2.39726    0.0783666   0.198078     0.215187 
36
Energy=-232.82087276 Properties=species:S:1:pos:R:3:forces:R:3
C  5.70898    0.122808   3.37519   -0.87477    0.289446    0.422313 
N  5.10578   -1.04167    2.76802    1.48018   -0.0418354  -0.767451 
C  5.28574   -2.20932    3.56225   -0.226119  -0.747686   -0.627103 
C  4.00223   -0.909061   1.97359   -0.642328   0.375793   -0.468697 
C  3.15876    0.207142   2.11705    0.092968  -0.160263    0.844952 
C  2.06104    0.405112   1.32513   -0.0237753  0.708188    0.205212 
C  1.78546   -0.468374   0.286225  -0.0769831 -0.682965   -0.20035  
C  0.674692  -0.303966  -0.608785  -0.601697  -0.223987   -1.85431  
C -0.118989   0.760145  -0.71517   -0.772375   2.24134     0.327413 
C -1.22053    1.25468   -1.62218    0.433478  -2.32286     0.163274 
C -2.55666    1.37954   -1.16029    1.05565   -0.0994373  -0.218331 
C -3.59825    1.36604   -2.05841    0.844493   0.819124   -0.838375 
C -3.27858    1.39153   -3.43081   -0.683325  -0.753123    0.844937 
N -4.34276    1.30877   -4.39494   -0.778725   0.623186    0.706278 
O -4.35676    2.17204   -5.25009    0.0874212 -0.443908   -0.326242 
O -5.22918    0.494652  -4.18894    0.550364   0.281721   -0.280291 
C -1.97709    1.34435   -3.86286   -0.207699   0.155595   -1.86562  
C -0.940908   1.25215   -2.99434    1.13713   -0.0107245   1.03769  
C  2.60118   -1.60233    0.12672    0.661529   0.279634    0.903765 
C  3.6906    -1.83533    0.963481  -0.477866   0.725896   -0.253191 
H  5.59704    0.994705   2.7633     0.345239   0.289615   -0.869306 
H  6.74438    0.0544414  3.74141   -0.474658  -0.552104   -0.444384 
H  5.0432     0.340759   4.19061    0.0632807  0.442316    1.39702  
H  5.13899   -1.91777    4.57518   -0.402128  -0.134458    1.20602  
H  4.57298   -2.98293    3.25159    0.165499   0.158602    0.223333 
H  6.28612   -2.60987    3.49945    0.496021  -0.166972   -0.257672 
H  3.27706    0.825312   3.00866    0.101834   0.0505198  -0.489955 
H  1.44661    1.29173    1.52125    0.141775  -0.516282   -0.170921 
H  0.566956  -1.08734   -1.38027   -0.0623169  0.191057    0.546038 
H  0.0518175  1.59406   -0.043879   0.2112    -0.0817198   0.633053 
H -2.72439    1.44117   -0.0970693 -0.100219  -0.144101    0.0213832
H -4.60788    1.5175    -1.76603   -0.555287  -0.231391    0.262603 
H -1.8261     1.31002   -4.94523    0.114408   0.108833    0.302195 
H  0.117068   1.16594   -3.30558   -0.883161   0.00208099  0.0679722
H  2.42264   -2.3062    -0.658165  -0.220957  -0.149485   -0.289405 
H  4.3404    -2.66522    0.771191   0.0819146 -0.279648    0.106143 
36
Energy=-232.210288093 Properties=species:S:1:pos:R:3:forces:R:3
C -3.38294   3.38913    0.964833  -0.893284  -0.0970228 -0.628769  
N -3.20622   1.95687    1.08363    0.267652   1.31456    0.611596  
C -4.34721   1.19254    0.708738  -0.278768  -0.151281  -0.094879  
C -1.94691   1.4609     0.897407   1.28606   -0.370827  -0.17157   
C -1.01114   2.17906    0.131579  -0.716799  -0.0645965 -0.415928  
C  0.272022  1.74422   -0.0575029  0.388237   0.536998  -0.085543  
C  0.71874   0.596723   0.576487  -1.15818   -1.05072    0.133537  
C  2.05064   0.107994   0.310173   1.90072    0.267312   0.259858  
C  2.46989  -0.881119  -0.476889   0.0413541  1.66994   -1.28215   
C  3.9208   -1.16437   -0.780334  -0.709619  -0.704051   0.582485  
C  4.81406  -0.763711  -1.80783   -1.54014   -0.129008   0.779905  
C  6.0099   -1.42249   -1.97418   -0.0373647 -0.165461   1.53929   
C  6.37256  -2.37502   -1.00079   -0.267465   0.70824   -1.80152   
N  7.61016  -3.07099   -1.22537    0.360833  -0.776551   1.15734   
O  7.65394  -3.92657   -2.08722    0.031231   0.670231   0.108387  
O  8.49195  -2.82786   -0.416488  -0.10199   -0.109752  -0.587604  
C  5.52836  -2.70019    0.030887   1.31618   -1.58295    0.843815  
C  4.30179  -2.13692    0.1524    -0.708915   0.563938  -0.0225435 
C -0.197263 -0.151713   1.3364    -0.508819   0.733262  -0.357819  
C -1.51939   0.260248   1.48992    0.679524   0.595478  -0.188581  
H -2.90922   3.75221    0.0755064  0.596979   0.62699   -0.372696  
H -3.17177   4.06874    1.80411    0.205024  -0.846096  -0.00804169
H -4.42268   3.44544    0.697536  -0.682985   0.899715   0.401548  
H -4.64787   0.646266   1.57116   -0.854501  -0.55658    0.75034   
H -5.13663   1.86727    0.355793  -0.0252778 -0.531701   0.137363  
H -4.14034   0.463754  -0.0601689  0.246163  -0.191757  -0.495029  
H -1.37875   3.00253   -0.483117   0.432603  -0.128736   0.383386  
H  0.928008  2.35637   -0.687607  -0.110941  -0.476317   0.255772  
H  2.82789   0.706196   0.818622  -0.176841  -0.249823  -0.220422  
H  1.73403  -1.4016    -1.07924    0.167447  -0.26185    0.0720684 
H  4.50783   0.0324602 -2.46715    0.0108364 -0.0362785 -0.129279  
H  6.73548  -1.11971   -2.68806    0.183851   0.0758659 -0.606645  
H  5.86833  -3.4909     0.705187  -0.15422    0.28019   -0.0178537 
H  3.5764   -2.40658    0.942791   0.765189   0.0419454 -0.546722  
H  0.102006 -1.0468     1.83901    0.282309  -0.307568   0.035965  
H -2.1748   -0.287138   2.13703   -0.236084  -0.195739  -0.0190538 
36
Energy=-232.555925167 Properties=species:S:1:pos:R:3:forces:R:3
C  1.76622    1.92839    -5.37325  -0.702728  -0.812182   -0.496707 
N  0.856358   2.30058    -4.31166   1.24554    0.757088   -0.592466 
C -0.446789   2.63016    -4.7804    0.0138376  0.494148   -0.243817 
C  1.03392    1.75343    -3.07245   0.250468  -0.495079    1.0518   
C  1.69408    0.519432   -2.93329  -0.662301  -0.088896   -0.575451 
C  1.9277    -0.0554211  -1.71415   0.551586  -0.370879   -0.0445029
C  1.58038    0.612404   -0.551556 -1.306      0.829925   -0.283424 
C  1.76987   -0.0349281   0.724287  1.2579    -0.584016    1.38073  
C  0.914743  -0.708319    1.49167   0.90387   -1.45655    -1.21491  
C  1.31475   -1.47288     2.7285   -0.721689   0.919792   -0.0845714
C  1.72722   -2.80822     2.97528  -0.626567   1.18071    -0.850704 
C  1.7573    -3.29128     4.26269   0.559342   1.40944     0.231269 
C  1.52867   -2.37619     5.30991   0.211376  -1.29328    -0.476485 
N  1.55196   -2.87865     6.65564  -0.77482    0.137382   -0.0272554
O  1.88208   -4.03787     6.81041   0.140955   0.283794    0.279887 
O  1.12596   -2.13619     7.52642   0.465195  -0.393541   -0.0879639
C  1.20208   -1.06761     5.05748  -0.420165   0.798772    1.81424  
C  1.06552   -0.598392    3.79348   0.0184698  0.213172   -0.738582 
C  0.904971   1.8409     -0.657868  0.144326  -0.28064    -0.910843 
C  0.61904    2.40611    -1.89887   0.719707  -0.617513    0.153081 
H  2.35434    1.07442    -5.10495   0.840558   0.03321     0.241979 
H  2.40561    2.68722    -5.84886  -0.464142   0.170767    0.626631 
H  1.0902     1.50994    -6.09684  -0.0174105 -0.108031   -1.26221  
H -0.890899   3.25902    -4.04564  -0.593122   0.793629    0.353057 
H -0.36592    3.13084    -5.75292  -0.147288   0.0802097   0.376091 
H -1.0932     1.77165    -4.88165  -0.272101  -0.674256   -0.218457 
H  1.84871   -0.0810847  -3.83138   0.216571   0.134814    0.448514 
H  2.42974   -1.03001    -1.70008  -0.295793   0.391925    0.253221 
H  2.82017    0.00768065  1.06417  -0.368188  -0.0607528  -0.0116701
H -0.0907109 -0.86696     1.11869  -0.085121   0.0464063   0.319584 
H  1.97033   -3.43082     2.12932  -0.0832702 -0.120627    0.0030607
H  2.11642   -4.26175     4.50144  -0.06461   -0.617356    0.0369642
H  0.985599  -0.444638    5.92956   0.150178  -0.0595577  -0.267169 
H  0.759188   0.436494    3.55101   0.240253  -0.777295    0.44198  
H  0.613068   2.38883     0.212723 -0.0705082 -0.00287385  0.410944 
H  0.172986   3.37894    -1.94963  -0.254302   0.138145   -0.035842 
36
Energy=-233.01214965 Properties=species:S:1:pos:R:3:forces:R:3
C  5.42312   -0.952897   3.91574  -0.12822    -0.841277   -0.786131   
N  4.89188    0.197375   3.22161   0.306401    0.0342543   1.24715    
C  5.91061    1.1594     2.97001   0.385339    0.356266   -0.0993277  
C  3.83673    0.0639093  2.36407  -0.63903    -0.490963   -0.468319   
C  3.56145   -1.18146    1.77146   0.769485   -0.0160331  -0.0567077  
C  2.49835   -1.37723    0.933115 -0.0970612  -0.79419     0.168634   
C  1.59864   -0.350747   0.69839  -0.161138    1.11895    -0.756652   
C  0.542069  -0.482995  -0.280927 -0.250829   -1.5412      0.206123   
C -0.0432072  0.470675  -1.00311  -0.538799   -0.182643   -0.438733   
C -1.21346    0.266824  -1.88325   0.841339    0.164444    0.421635   
C -1.70417   -0.980355  -2.35007   0.595335    0.85134     0.352233   
C -2.71468   -1.01568   -3.28245  -0.503885    1.12386     0.874448   
C -3.33769    0.203189  -3.61789   0.856371   -1.50266    -0.518369   
N -4.34682    0.141118  -4.64078  -1.01014     0.987437    0.471987   
O -4.12847    0.674077  -5.71082   0.0348363  -0.423412    0.329337   
O -5.41849   -0.318534  -4.27858   0.405092   -0.225623   -0.530843   
C -2.89918    1.39633   -3.10129  -1.05367     1.29065    -1.19683    
C -1.83767    1.46197   -2.26142   0.948853   -0.0522748   0.738886   
C  1.85493    0.910615   1.26405   1.02337    -0.268209    0.583866   
C  2.96494    1.12846    2.07752  -0.526355   -0.69584    -0.204906   
H  4.6451    -1.54647    4.35106  -0.704654    0.0334219   0.688481   
H  6.22908   -0.798448   4.64884  -0.576489    0.484812   -0.420798   
H  5.7654    -1.58999    3.12036   1.14715    -0.845362   -0.221705   
H  5.65889    2.02719    3.53229   0.303686    1.06458     0.661825   
H  6.88216    0.746416   3.26759  -0.208153    0.354395   -0.0959142  
H  5.963      1.46707    1.9367    0.00745435 -0.0737565  -0.54921    
H  4.32781   -1.95617    1.83171  -0.490428    0.0679543   0.184091   
H  2.37174   -2.37567    0.498187 -0.0924864   0.537879    0.000630344
H  0.19647   -1.5191    -0.446832  0.176629    0.477375    0.248533   
H  0.361385   1.47486   -0.947074 -0.33651    -0.00176483 -0.0113155  
H -1.23576   -1.88057   -1.98595  -0.016154   -0.0635104  -0.173292   
H -3.15499   -1.92308   -3.61491   0.00768205 -0.54629    -0.337119   
H -3.40474    2.29626   -3.46189   0.162028   -0.146236    0.250157   
H -1.42712    2.40802   -1.86136  -0.539026   -0.629073   -0.420153   
H  1.19053    1.73329    1.10549  -0.27929     0.142023   -0.129778   
H  3.0938     2.07756    2.55766   0.181263    0.25067    -0.011921   
36
Energy=-232.574146305 Properties=species:S:1:pos:R:3:forces:R:3
C  0.774113  3.66022  -4.30688  -1.05289   -0.611765   0.469475 
N  1.84345   3.5563   -3.34176   0.149521   0.889428  -1.5296   
C  2.38421   4.84264  -3.05983   0.452576   0.371106  -0.0282692
C  1.82573   2.58318  -2.38299  -0.381642  -0.7221     0.568583 
C  0.611209  1.97805  -2.01329  -0.151095   0.744988   0.0692041
C  0.542363  0.976332 -1.08422  -0.651288  -0.0802363 -0.11668  
C  1.70145   0.465768 -0.523797  0.559275   0.588358   0.365989 
C  1.66027  -0.604735  0.43381   0.728091  -1.44983   -0.158175 
C  0.656791 -0.986156  1.22193  -0.189783  -1.19179   -1.48695  
C  0.668942 -2.26532   2.00801  -0.215885   0.931372   0.450519 
C  0.491248 -3.62829   1.65459   0.0265175  1.61536   -0.248813 
C  0.3245   -4.57668   2.63665   0.899622   0.908257   0.766411 
C  0.501445 -4.17055   3.97459  -0.794323  -1.06093   -1.41161  
N  0.293439 -5.17747   4.97885   0.20143    0.653545   1.09831  
O -0.788208 -5.72816   5.03798   0.526351  -0.0605228 -0.324339 
O  1.2019   -5.30168   5.78522  -0.383622  -0.277352  -0.232734 
C  0.746133 -2.8596    4.29754   0.0185838 -0.239652   2.17378  
C  0.810377 -1.89249   3.35039   0.0154813  0.486632  -0.725876 
C  2.93006   1.06006  -0.861458 -0.528233   0.563567  -0.756549 
C  3.00009   2.11504  -1.76888  -0.609203  -0.639004   0.10417  
H  0.794074  2.84044  -4.99586   0.492231  -0.464989  -0.7586   
H  0.657045  4.60648  -4.85619   0.441649  -0.450052   0.490667 
H -0.115787  3.44952  -3.74176  -1.15707    0.59604   -0.162849 
H  3.43306   4.71575  -2.93181   1.13543    0.357212  -0.0225469
H  2.1523    5.52277  -3.88848   0.404199  -0.160554   0.343535 
H  2.01192   5.27055  -2.14145  -0.427576   0.273636   0.48825  
H -0.31592   2.45516  -2.33561   0.210771  -0.534893   0.0067166
H -0.449222  0.577055 -0.840477  0.541599   0.0703764  0.0300815
H  2.5459   -1.26412   0.397262 -0.263113   0.444527   0.252741 
H -0.267916 -0.421832  1.18097   0.0244602 -0.130917   0.441303 
H  0.449867 -3.88177   0.607489 -0.095867  -0.0647796 -0.0334691
H  0.249649 -5.61429   2.42326  -0.326846  -0.494829  -0.237515 
H  0.812031 -2.62672   5.3638    0.133067   0.0424967 -0.285952 
H  0.959969 -0.819824  3.5754   -0.117428  -0.916984   0.0644702
H  3.84948   0.702185 -0.44921   0.199256  -0.224601   0.275653 
H  3.95568   2.49741  -2.0665    0.185743   0.238875   0.0606654
36
Energy=-232.542251132 Properties=species:S:1:pos:R:3:forces:R:3
C  2.37599   -3.01096  -4.77419  -0.433729   -0.690396   0.82194  
N  2.36549   -1.61786  -4.39424   0.420297   -0.504547  -1.37342  
C  1.99816   -0.811013 -5.50806   0.494963    0.412483  -0.296745 
C  2.02959   -1.24716  -3.12291  -0.443378   -0.0911596  0.88687  
C  1.28138   -2.11584  -2.30837  -0.419268    0.119748  -0.516397 
C  0.947758  -1.80793  -1.01793  -0.0869042  -0.672651   0.338225 
C  1.41217   -0.638626 -0.438893 -0.151862    1.43856   -0.0828373
C  0.974679  -0.209605  0.871813 -0.54761    -0.749546   1.5989   
C  1.00208    1.01894   1.38514   0.355811    1.80764   -0.252697 
C  0.691192   1.67822   2.69772  -0.00986711 -2.03017    0.249229 
C  1.71606    1.85044   3.66423  -0.699743   -0.25189   -0.846338 
C  1.38843    2.05031   4.98499  -1.11304     1.03121   -0.578076 
C  0.0277015  2.23922   5.29972   1.62003    -0.870432   0.120934 
N -0.285115   2.38938   6.69527  -1.25531     0.826054   0.170237 
O -0.748887   1.4414    7.29774   0.486721    0.324061  -0.221208 
O -0.193918   3.52989   7.12175   0.261137   -0.630845   0.180749 
C -0.948316   2.14242   4.34015  -1.54394     0.267578   1.3616   
C -0.653634   1.84284   3.05177   0.641584   -0.277353  -1.6418   
C  2.1496     0.257845 -1.23213   0.0494026  -0.735799  -1.01919  
C  2.44835   -0.028075 -2.56266  -0.126812   -0.544967   0.767479 
H  3.35131   -3.43003  -4.6318    1.00183    -0.0506936 -0.360214 
H  1.99367   -3.28521  -5.76891   0.0840519   0.564187   0.43374  
H  1.80898   -3.51177  -4.01041  -0.494587   -0.849494  -0.243506 
H  2.19391    0.199577 -5.23794   0.2924      1.01779   -0.181764 
H  2.57856   -1.11983  -6.386    -0.0529785   0.296693   0.196929 
H  0.946857  -0.867482 -5.74621  -0.659661   -0.258295  -0.173188 
H  0.793421  -2.96831  -2.78407   0.206576    0.144627   0.496864 
H  0.343175  -2.53461  -0.462509  0.190523    0.500562  -0.071764 
H  0.559997  -1.00956   1.51102   0.316013    0.273481  -0.260896 
H  1.28984    1.83776   0.735566  0.377488   -0.0275593 -0.46882  
H  2.74113    1.77761   3.33819   0.0430388  -0.161339   0.0886898
H  2.1175     2.24468   5.73228   0.485849   -0.189609   0.387921 
H -1.98045    2.24628   4.68568   0.211351    0.0315016 -0.27276  
H -1.41567    1.71137   2.26081   0.45049     0.0975196  0.759934 
H  2.52358    1.17475  -0.828667  0.0435725   0.216857   0.21338  
H  3.07707    0.636196 -3.12069   0.00555882  0.216193  -0.212001 
36
Energy=-233.265157453 Properties=species:S:1:pos:R:3:forces:R:3
C  1.40286   -5.70393  -0.432764  -0.482638    0.418      -0.850397 
N  2.35228   -4.66477  -0.106552  -0.14068    -1.21065     0.919114 
C  3.68471   -5.07524  -0.393986   0.508198   -0.00690021  0.738293 
C  1.99312   -3.34919  -0.188811  -0.559277    0.683813   -0.173353 
C  0.929028  -2.95833  -1.0212     0.33757    -0.575247   -0.444913 
C  0.507471  -1.66025  -1.11409   -0.615089    0.100353   -0.40155  
C  1.0798    -0.683636 -0.316033   1.22388     0.629935    0.298145 
C  0.802751   0.731583 -0.419654  -0.796703    0.419549   -1.14875  
C  0.921324   1.61234   0.572204  -0.370586    0.965842    0.825865 
C  0.491189   3.02392   0.606544   0.383109   -0.953701   -0.752109 
C -0.400786   3.56517  -0.355534   0.666913   -0.182278    0.431657 
C -0.623229   4.92174  -0.399727   0.0155947  -0.362354    1.29166  
C -0.0719935  5.70862   0.631429  -0.0986797   0.200474   -1.55719  
N -0.22819    7.13643   0.547051  -1.28203    -0.598592    0.448226 
O  0.105061   7.7868    1.51797    0.296516    0.29915    -0.290706 
O -0.843488   7.56077  -0.41851    0.548418    0.246888    0.199669 
C  0.730435   5.15894   1.59927    0.750525    1.27855     1.04426  
C  1.04586    3.84098   1.5994     0.186577   -1.34751     0.106163 
C  2.15624   -1.04002   0.515208  -0.0444457  -1.39735    -0.0984757
C  2.62288   -2.3515    0.575014  -0.778918    0.360597   -0.153637 
H  0.425298  -5.48135  -0.0559664 -0.477609    0.0931909   0.859769 
H  1.66312   -6.74777  -0.201442   0.359482    0.775372    0.200716 
H  1.26143   -5.5853   -1.49182   -0.131111   -0.86458    -1.14371  
H  4.20141   -4.22236  -0.76575    0.865176    0.665227   -0.0606126
H  4.14898   -5.4697    0.518086   0.259859    0.0136221  -0.158997 
H  3.73703   -5.82731  -1.16651   -0.179633   -0.37802    -0.255686 
H  0.561879  -3.67966  -1.7533    -0.206581    0.22771     0.45043  
H -0.315368  -1.44175  -1.80494    0.415487    0.162017    0.300622 
H  0.488086   1.12499  -1.40286   -0.155888   -0.488837    0.489756 
H  1.34449    1.27149   1.51027   -0.162087    0.0286718   0.0673587
H -0.855686   2.89177  -1.06403   -0.00950933  0.100863   -0.0657396
H -1.32684    5.36497  -1.06022   -0.166437    0.232764   -0.563759 
H  1.16063    5.85413   2.32532   -0.12843    -0.280227   -0.102618 
H  1.72523    3.37093   2.33501   -0.501218    0.562352   -0.460385 
H  2.63189   -0.318055  1.1444     0.144076    0.267309    0.0225455
H  3.39278   -2.61023   1.27377    0.326174   -0.0859889  -0.0116733
36
Energy=-233.326168271 Properties=species:S:1:pos:R:3:forces:R:3
C -6.70393   1.37617   -0.0473046 -0.162442  -0.0547431 -0.168356 
N -5.99149   0.574778   0.92091   -1.8706     0.406908   0.25716  
C -6.65993   0.156621   2.11367   -0.22592   -0.24175    0.304407 
C -4.66521   0.284538   0.79465    1.51911    0.459774  -0.452404 
C -3.69745   1.31518    0.760282  -0.105302  -0.86756    0.300243 
C -2.35553   1.06481    0.58156   -0.207185  -0.114388   0.2246   
C -1.90781  -0.251239   0.435341  -0.204648   0.0729128 -0.15352  
C -0.522749 -0.556044   0.191572   0.635516  -0.30756    0.0819927
C  0.440195  0.272672  -0.265333   0.476885  -0.585649  -0.0843504
C  1.82395  -0.0449897 -0.621684  -0.722944   0.340405   0.0995029
C  2.41272  -1.28876   -0.454832  -0.829425  -0.759536   0.0228591
C  3.69189  -1.53218   -0.887203  -0.166294  -1.03369    0.814099 
C  4.45919  -0.516323  -1.37742    1.04827    1.00215   -0.613178 
N  5.86582  -0.742469  -1.67063   -0.131309   1.01199   -0.428681 
O  6.30972  -1.86576   -1.62225   -0.148173  -0.309909   0.163694 
O  6.53371   0.24216   -1.97367   -0.42193   -0.469436   0.220282 
C  3.90184   0.757677  -1.58696    0.0204865 -0.650655   0.353935 
C  2.598     0.963786  -1.21878   -0.0127138 -0.0392167  0.124312 
C -2.87773  -1.28426    0.47967    1.71259    0.39857   -0.479472 
C -4.19579  -1.02357    0.63568   -0.868243  -0.0637982 -0.102599 
H -6.88235   0.715454  -0.912147  -0.456463   0.273583   0.0048533
H -6.03225   2.14193   -0.39335    0.101057   0.660927  -0.220812 
H -7.6718    1.84713    0.300538   1.22768   -0.745812  -0.0978517
H -7.76018   0.0502128  2.0597     0.63922    0.0803331 -0.393826 
H -6.2121   -0.783584   2.36853   -0.0825167 -0.795209   0.429532 
H -6.4287    0.831403   2.93868   -0.120912   0.337271   0.252993 
H -3.99758   2.28599    1.05144   -0.371376   0.88672   -0.181178 
H -1.6548    1.88877    0.637667  -0.0441725 -0.141506  -0.0815717
H -0.231759 -1.57792    0.412046  -0.122857  -0.0630499 -0.122982 
H  0.220642  1.28468   -0.489045  -0.453378   0.756946  -0.102113 
H  1.79665  -2.09959   -0.0520784  0.443726   0.27434   -0.0913428
H  4.11726  -2.51413   -0.731879   0.117472   0.0251694 -0.124975 
H  4.48392   1.55469   -1.99268    0.314863   0.175717  -0.183734 
H  2.16127   1.93028   -1.36875   -0.135799   0.300845  -0.071634 
H -2.51749  -2.27125    0.233838  -0.144341  -0.207164   0.22997  
H -4.88484  -1.84558    0.526176  -0.247931  -0.0139233  0.270145 
36
Energy=-232.406137766 Properties=species:S:1:pos:R:3:forces:R:3
C  0.676871   2.85764  -4.4579   -0.746912   -0.169472  -1.01003   
N  0.82004    1.43178  -4.26149  -0.787366    0.773968   0.0726022 
C  1.36219    0.572562 -5.268     0.468885   -0.0810069 -0.190941  
C  0.324826   0.850731 -3.13174  -1.21322    -0.421211   1.46853   
C -1.058      0.896686 -2.83908   0.823797   -0.606577  -0.0284359 
C -1.58804    0.367804 -1.68378   0.260899   -0.128905  -0.113236  
C -0.747903  -0.251275 -0.753875 -0.0130163   0.903717  -0.489427  
C -1.2948    -0.729366  0.489773 -0.382211   -0.812431   1.71741   
C -2.19287   -0.16026   1.32186  -1.05085     0.994567  -0.208666  
C -2.79698   -0.445975  2.64576   2.09172    -2.16081   -0.46866   
C -4.07362   -0.265675  3.15481  -0.225214    0.451093  -1.64094   
C -4.43483   -0.79379   4.36851  -0.802541    0.685457   0.191783  
C -3.50491   -1.40123   5.16053   1.38614    -0.580963   0.832065  
N -3.8254    -1.80764   6.52017  -1.166      -0.68476   -0.0721024 
O -3.18316   -1.37916   7.45029   0.34512     0.0789147 -0.376554  
O -4.78443   -2.56405   6.6447    0.540173    0.517019  -0.205031  
C -2.20255   -1.62831   4.68105  -0.635313    0.505605   0.285633  
C -1.87953   -1.15996   3.43431  -0.190668   -0.162864   0.552145  
C  0.636833  -0.305326 -1.05289  -1.42679    -0.314249   1.56306   
C  1.14783    0.236013 -2.18223   0.473977    0.460798  -0.621747  
H  0.259306   2.93601  -5.47566  -0.235662    0.652157   0.194694  
H  1.66803    3.27235  -4.51179   0.554056    0.545904   0.207394  
H  0.0541151  3.45301  -3.72491   0.655676   -1.22673   -0.685389  
H  1.30252    0.921917 -6.31641  -0.15998     0.204849   0.692892  
H  2.38755    0.452068 -4.97884   1.16945    -0.337276  -0.49296   
H  0.919235  -0.422938 -5.22089  -0.317295    0.0872727  0.00990897
H -1.7176     1.19308  -3.61006  -0.470432    0.683554  -0.518671  
H -2.66284    0.368197 -1.55003   0.131153    0.0400727  0.155052  
H -0.898069  -1.69738   0.777985  0.11898    -0.115516   0.187617  
H -2.62371    0.779614  1.09071  -0.109435    1.10467   -1.19531   
H -4.81504    0.2309    2.52006   0.195351   -0.132293   0.35597   
H -5.4386    -0.624553  4.73334   0.00300542 -0.113044   0.0374681 
H -1.47238   -2.12417   5.28074   0.176429   -0.218851   0.325395  
H -0.890023  -1.32208   3.05755   0.223401   -0.0722329 -0.0841703 
H  1.2701    -0.670394 -0.259125  0.220151   -0.221501  -0.128722  
H  2.22112    0.274455 -2.2775    0.0945403  -0.128926  -0.318622  
36
Energy=-232.411972222 Properties=species:S:1:pos:R:3:forces:R:3
C -6.77621   0.461754 -0.423442  -0.576809   -0.459803  -0.644143 
N -5.91004  -0.248249 -1.33689   -0.327744    0.78963   -0.208873 
C -6.40241  -0.984594 -2.46071   -0.987291    0.106996  -0.0751048
C -4.56912  -0.33806  -1.10658    1.70486    -0.223477   1.16504  
C -4.07477  -0.942592  0.0724582 -0.00466325  0.0173592 -1.12988  
C -2.73088  -1.00518   0.364714   0.0337828  -0.0115238 -0.433924 
C -1.80004  -0.465337 -0.527437  -1.40943     0.738535   0.492518 
C -0.414795 -0.433124 -0.120175   2.34751     0.270032   0.266835 
C  0.231825  0.269022  0.834637  -1.05445    -0.822701  -0.0774562
C  1.64294   0.383556  1.24544    0.706795   -0.34757   -1.68004  
C  2.35602  -0.43125   2.11092   -1.32003    -0.774801  -0.212725 
C  3.71952  -0.326896  2.22243    0.220867   -0.275227   1.09479  
C  4.39001   0.669992  1.57613    0.252445    1.26191   -0.706392 
N  5.8033    0.904745  1.82864    1.03709    -0.916449  -0.570432 
O  6.14015   1.69338   2.68056   -0.49455     0.0358945 -0.108441 
O  6.59336   0.242383  1.16194   -0.724517    0.467993   0.384414 
C  3.71608   1.50815   0.670078   0.32447    -0.440942   0.869661 
C  2.36493   1.34093   0.513672  -0.146594   -0.116283   0.23965  
C -2.2962    0.13179  -1.71364    1.85222    -0.205778   1.34631  
C -3.62042   0.204818 -1.97953   -0.926568    0.228769  -0.181188 
H -7.50937   0.96405  -1.07652   -0.205701   -0.195552   0.493141 
H -6.20918   1.24732   0.0441664  0.282337    0.141846   0.403201 
H -7.30233  -0.151447  0.368235   0.483882    0.348098  -0.789869 
H -5.86223  -0.917575 -3.42429    0.0941605   0.276869   0.745014 
H -6.43152  -2.00275  -2.12605   -0.0111971  -1.15598   -0.350459 
H -7.43978  -0.698183 -2.63759   -0.0455653   0.151575  -0.17708  
H -4.74763  -1.51083   0.657011  -0.679637   -0.0706086  0.703589 
H -2.40908  -1.54535   1.2466     0.0831315   0.217294  -0.0228064
H  0.186417 -1.08051  -0.750214   0.377471   -0.0220438 -0.069288 
H -0.301204  0.910747  1.4877    -1.11287     0.59225    0.364621 
H  1.8129   -1.2244    2.63545    0.306909    0.313354  -0.120165 
H  4.23777  -0.976498  2.91432    0.0770343  -0.0140165 -0.0649045
H  4.23315   2.27603   0.139361   0.27795     0.234259  -0.178834 
H  1.83762   1.97478  -0.17009   -0.168922    0.129821  -0.245547 
H -1.56528   0.651797 -2.3134    -0.0361693  -0.0823293 -0.315112 
H -3.92819   0.788882 -2.83196   -0.230203   -0.187402  -0.206125 
36
Energy=-232.624990112 Properties=species:S:1:pos:R:3:forces:R:3
C -1.42612   0.484978   5.66019   0.568875   -0.714781    -0.267117 
N -2.26045  -0.306806   4.78343  -0.27807     0.184294    -0.0474567
C -3.21065  -1.27157    5.24756  -0.549498    0.512248     0.850677 
C -2.12435  -0.225507   3.42915   1.02286     0.399872    -1.87486  
C -0.918182 -0.607537   2.79735  -1.03311     0.000744159 -0.134325 
C -0.724636 -0.490568   1.43933  -0.316257   -0.265505    -0.121445 
C -1.74855   0.0139808  0.632579 -0.538342    0.0368568    0.270769 
C -1.63819   0.228906  -0.787774  0.658561   -0.189081    -1.32619  
C -0.606487 -0.180101  -1.5566    1.51138     0.802637     0.212127 
C -0.13041   0.107933  -2.92997  -2.62703    -0.102997    -0.261707 
C  1.05838   0.612234  -3.43386   0.559052   -0.553496     1.56011  
C  1.24617   0.771654  -4.78359   0.84497     0.60054      0.259691 
C  0.21742   0.556013  -5.6532   -1.00729    -0.309131    -1.02611  
N  0.372508  0.888032  -7.06084  -1.02106    -0.0947555   -0.187531 
O  1.47247   0.863373  -7.56149   0.28269     0.0364447    0.26852  
O -0.651252  1.16883   -7.67767   0.551509   -0.215157     0.529153 
C -1.00067   0.0233953 -5.19473   0.629176    0.42233     -0.135852 
C -1.14541  -0.201115  -3.8506    0.0786548   0.25444     -0.542772 
C -2.96071   0.387542   1.2658    1.07405     0.270496    -1.42772  
C -3.13106   0.286522   2.60384  -0.225322    0.201145     0.873031 
H -0.401342  0.122244   5.47423   0.164563    0.67263      0.186953 
H -1.67331   0.174239   6.66001  -0.0970471   0.221834     0.550494 
H -1.46808   1.61323    5.59057  -0.290852   -1.24846     -0.324103 
H -3.34981  -2.21416    4.68458   0.588654    0.722569    -0.0608421
H -2.87036  -1.48441    6.24174  -0.0709182  -0.720506     0.71354  
H -4.18818  -0.801288   5.36033  -0.527564   -0.0812861   -0.0808496
H -0.214483 -1.15593    3.36428   0.774604   -0.0473035    0.592697 
H  0.192713 -0.867938   1.00443  -0.0723788   0.174522     0.0337288
H -2.44246   0.763012  -1.28314  -0.00486021  0.108083     0.186844 
H  0.2041   -0.714942  -1.13315   0.548471   -0.550401     1.15901  
H  1.87897   0.793242  -2.73166  -0.275838    0.11434     -0.331509 
H  2.1857    1.17483   -5.13573  -0.0239592  -0.0652338   -0.114236 
H -1.80509  -0.17317   -5.86773  -0.190815   -0.0464035   -0.390324 
H -2.06918  -0.602798  -3.4864   -0.228679   -0.127175     0.0865098
H -3.67762   0.892303   0.636819 -0.316927   -0.154338     0.0756565
H -4.02609   0.712637   3.02791  -0.162253   -0.250019     0.24544  
36
Energy=-232.570524297 Properties=species:S:1:pos:R:3:forces:R:3
C  0.910923  -3.85186  -3.78337    0.161644   -0.302526   0.00485405
N  0.465707  -3.92477  -2.41082    0.115209   -1.23558   -1.44294   
C  0.289771  -5.20106  -1.79065    0.0666226  -0.40702    0.305142  
C  0.0836533 -2.8162   -1.7149    -0.880418    1.61857    0.207785  
C -0.99463   -2.01662  -2.15981    0.530965   -0.550427   0.904821  
C -1.37596   -0.862247 -1.51377   -0.135643    0.277039   0.841136  
C -0.691761  -0.449572 -0.366862   1.43361    -0.918722   0.120834  
C -0.834554   0.791075  0.374757  -2.10634     1.28023    0.392572  
C -1.98158    1.10398   1.01446    0.451208    0.592508  -1.47912   
C -2.4846     2.39495   1.51013    0.862452    0.0566291  1.29056   
C -2.77194    3.54379   0.78967    0.00602554 -1.05465   -1.08962   
C -3.21147    4.68278   1.41574    0.0757382   0.732109  -0.71612   
C -3.25373    4.74856   2.7777     0.169623   -0.192973   1.64705   
N -3.5451     5.99921   3.46142   -1.06832     0.572091  -0.570163  
O -2.75796    6.4547    4.25773    0.136549   -0.497838  -0.00375029
O -4.59746    6.5504    3.15135    0.683936   -0.444524   0.074233  
C -2.99331    3.60438   3.55271    0.0436951   0.646692  -0.603925  
C -2.62823    2.45245   2.90632   -0.104201    0.0778325 -0.1748    
C  0.382798  -1.2571    0.0837491 -0.651839    1.5088    -0.266764  
C  0.760472  -2.37845  -0.571625   0.556087   -0.813649  -0.446061  
H  2.01269   -3.86162  -3.73483   -0.0505103  -0.31285   -0.481773  
H  0.640197  -2.88558  -4.17104   -0.249546    0.327427  -0.366453  
H  0.535712  -4.6605   -4.47971    0.267894    0.747754   0.967206  
H  0.662783  -6.08265  -2.34603   -0.020503    0.837113   0.0549132 
H  0.797087  -5.11811  -0.849782   0.448035   -0.53896    0.792005  
H -0.759534  -5.37597  -1.55021   -0.352955   -0.150602  -0.144913  
H -1.62836   -2.41187  -2.90781   -0.240827   -0.125364  -0.938236  
H -2.25504   -0.33216  -1.85916    0.158858    0.145795   0.0153157 
H -0.0529446  1.54374   0.364808   0.125317   -0.284638  -0.142722  
H -2.77808    0.407416  1.06733   -0.448382   -0.979439  -0.0643132 
H -2.72774    3.49007  -0.3032     0.101947    0.168313   0.434216  
H -3.41808    5.56008   0.818287  -0.095665    0.0310338  0.0795812 
H -3.04683    3.63556   4.61799   -0.0539234   0.124672   0.38679   
H -2.42291    1.57407   3.48395    0.0622864  -0.27303    0.152134  
H  0.969187  -0.843531  0.889651   0.0398201  -0.271471   0.210621  
H  1.66609   -2.86605  -0.248215  -0.0384465  -0.39034    0.0499082 
36
Energy=-232.424788842 Properties=species:S:1:pos:R:3:forces:R:3
C -4.223    -0.160008    4.85037   -0.646534   0.476687   0.222532  
N -4.19458   0.827598    3.79559   -0.212693  -0.110161   1.23481   
C -4.97202   2.02401     3.88862   -0.267199   0.0809873  0.168715  
C -3.51798   0.595992    2.63466    0.524428  -1.02298   -1.46185   
C -3.85247  -0.500728    1.80684    0.173858   1.03277   -0.0659432 
C -3.15904  -0.797296    0.655073  -0.164867   0.447273  -0.225009  
C -2.08524   0.00755493  0.263917   1.34521   -0.481785   0.951203  
C -1.16504  -0.481351   -0.763669  -0.0430032  0.564301  -1.39848   
C  0.148778 -0.241694   -0.961788   1.29252    1.54039    0.49185   
C  1.11815  -0.292883   -2.08561   -2.51376   -2.05542   -0.683443  
C  2.37561   0.248298   -2.30327   -0.273542   0.256894   1.87065   
C  3.09095  -0.0512098  -3.4351     0.561946   0.804541   0.0098953 
C  2.52541  -0.789598   -4.4331    -0.619658  -0.920463  -0.71144   
N  3.22412  -0.97355    -5.69563   -0.303136   0.437218  -0.979945  
O  4.14628  -1.75168    -5.76841   -0.0316819  0.0292656  0.387576  
O  2.81468  -0.310795   -6.64459    0.121521  -0.452943   0.885556  
C  1.26169  -1.37933    -4.25188    0.611422   0.529567  -0.143467  
C  0.591814 -1.13117    -3.08238    0.456052   0.0109364 -0.749039  
C -1.75699   1.11236     1.08944    0.771916  -1.22346   -1.27754   
C -2.43354   1.38122     2.22942   -0.290437   0.328015   0.797922  
H -4.16364   0.430714    5.77981   -0.344641  -0.428072  -0.00925903
H -3.31413  -0.733805    4.8057     0.233797  -0.438565  -0.155977  
H -5.11301  -0.857642    4.87795    0.66345    0.741493  -0.12059   
H -4.93632   2.57406     4.84829    0.273513  -0.469259  -0.27254   
H -4.62253   2.65137     3.09252    0.168489   0.670173  -0.262505  
H -6.01755   1.81011     3.6638    -0.403238  -0.0375437  0.151001  
H -4.76586  -0.999752    1.99132   -0.514749  -0.691523   0.468209  
H -3.50809  -1.60575     0.0244915  0.206166  -0.0465134  0.071794  
H -1.70599  -0.966673   -1.56949   -0.0599033 -0.200413  -0.0501013 
H  0.73329   0.220398   -0.208637  -0.126436   0.666242   1.53049   
H  2.82265   0.848507   -1.50382   -0.0818678 -0.102566  -0.397008  
H  4.06554   0.397281   -3.57043    0.0271197 -0.0882945 -0.0134979 
H  0.81833  -1.97951    -5.01469   -0.0433484 -0.24577   -0.359809  
H -0.373483 -1.57044    -2.93206   -0.112358  -0.163281  -0.0399586 
H -0.847346  1.63204     0.830879  -0.0954202  0.300026   0.0274531 
H -2.04418   2.15465     2.87183   -0.282938   0.262241   0.107743  
36
Energy=-232.997823329 Properties=species:S:1:pos:R:3:forces:R:3
C -6.27449    0.768774 -2.33491   -0.4914      -0.333772    0.0422354 
N -5.90445   -0.242653 -1.37173   -0.828976     0.655597    0.459212  
C -6.89739   -1.08577  -0.780405  -0.237288    -0.578663   -0.317831  
C -4.63855   -0.331216 -0.872888   1.68947      0.934038    0.709008  
C -4.06068    0.748496 -0.165599  -0.0559298   -0.982543    0.00801138
C -2.76809    0.716463  0.307197  -0.165951    -0.237793   -0.0177885 
C -1.98057   -0.419658  0.100125  -0.496721     0.497004   -0.517815  
C -0.604844  -0.423324  0.525471   1.14418     -0.362308    0.543197  
C  0.322237   0.556478  0.46803   -0.134852    -0.433959    0.390507  
C  1.73956    0.516376  0.835202  -0.296783    -0.210805   -0.497494  
C  2.29182   -0.36551   1.75103   -0.912631    -0.800022   -0.115322  
C  3.64835   -0.428075  1.94695    0.000144536 -0.538221    1.01862   
C  4.47553    0.467695  1.33507    0.69378      1.29099    -0.765558  
N  5.89022    0.532039  1.66818    0.604015    -1.21757    -0.163852  
O  6.34097    1.51208   2.21363   -0.424428     0.182408   -0.210131  
O  6.55597   -0.462357  1.39366   -0.573767     0.581222    0.165285  
C  3.96742    1.36726   0.381009   0.0251514   -0.446434    0.812704  
C  2.61808    1.36516   0.141616  -0.276745     0.00392225  0.184288  
C -2.56415   -1.50515  -0.600566   1.78781      0.756435    0.716863  
C -3.82878   -1.45333  -1.07763   -0.800915    -0.0387546  -0.561362  
H -6.40998    0.226349 -3.28557   -0.431054     0.355702   -0.0360462 
H -5.4296     1.41816  -2.48238    0.236425     0.414103    0.0737534 
H -7.19161    1.38558  -2.09403    0.868221    -0.784602   -0.0334321 
H -7.76426   -0.599173 -0.294055   0.484966     0.213988   -0.28015   
H -7.22837   -1.6885   -1.60299   -1.03049     -0.716504   -0.390011  
H -6.4548    -1.777    -0.0622365  0.148029     0.267562    0.0750705 
H -4.69824    1.52858   0.15429   -0.475007     0.844246   -0.144108  
H -2.40608    1.54398   0.904898   0.10831     -0.0953491  -0.132633  
H -0.294542  -1.37327   0.948357   0.182364    -0.160379   -0.166379  
H  0.0776065  1.50941   0.0749669 -0.534164     0.654489   -0.520222  
H  1.62349   -1.07685   2.24755    0.378923     0.334366   -0.0462211 
H  4.03875   -1.12493   2.67582    0.115092    -0.0174585  -0.0599891 
H  4.6072     2.05662  -0.123091   0.310331     0.193617   -0.151855  
H  2.21626    2.04765  -0.579568  -0.122749     0.182239   -0.259012  
H -1.8914    -2.30913  -0.856276  -0.155027    -0.286139    0.0759279 
H -4.15729   -2.25995  -1.71319   -0.33234     -0.120649    0.112533  
36
Energy=-232.189652794 Properties=species:S:1:pos:R:3:forces:R:3
C -1.10025     -5.40973   1.38254   -0.330683     0.674526    0.477794  
N  0.0398587   -4.52272   1.32008   -0.49164     -1.87837    -0.184637  
C  1.3484      -5.0054    1.63489    0.384945    -0.21376    -0.0896144 
C -0.100557    -3.19975   1.02137   -0.746774     1.76903    -0.11171   
C -0.838845    -2.33978   1.86715    1.02754     -0.239516   -0.507629  
C -1.04663     -1.01112   1.57245    0.381857    -0.0825857  -0.160326  
C -0.509268    -0.466731  0.402533  -0.88423     -1.36457     0.193817  
C -0.866538     0.891809  0.0658057 -0.0497194    2.12522    -0.974897  
C -2.02596      1.44938  -0.343648  -1.4284      -0.713587   -0.323706  
C -2.49904      2.74942  -0.883035   3.12778      0.464537    0.923844  
C -3.75263      3.29926  -1.10127   -0.353198    -1.57765     0.987006  
C -3.89628      4.60889  -1.48428   -0.88647     -0.117707   -0.587717  
C -2.80022      5.36435  -1.78258    1.28599      0.410773   -0.360243  
N -2.94626      6.68971  -2.36418   -0.19319      1.1531      0.851232  
O -3.17102      6.80488  -3.5463     0.081292    -0.454817    0.103767  
O -2.86137      7.63932  -1.59058    0.0854205   -0.83226    -0.46722   
C -1.50698      4.86025  -1.55672   -0.767899     0.197484   -0.25968   
C -1.38269      3.57365  -1.10148   -0.215035     0.690929   -0.335906  
C  0.238834    -1.32744  -0.439693  -1.03321      2.09241     0.078118  
C  0.418744    -2.63611  -0.148859   0.0118941   -0.92872     0.0804081 
H -1.93987     -4.78528   1.73103   -0.0982959   -0.412712   -0.435479  
H -0.890346    -6.09711   2.18299   -0.102355    -0.670214    0.211526  
H -1.39069     -5.98488   0.452795   0.539335     0.768879    0.62845   
H  1.49659     -6.10183   1.6091    -0.454548     0.605695   -0.186674  
H  1.99618     -4.53045   0.924747   0.870791    -0.0433647  -0.460753  
H  1.66555     -4.64745   2.61506   -0.000162662 -0.0640903   0.427615  
H -1.08904     -2.69      2.8326    -0.586009    -0.473679    0.631091  
H -1.55736     -0.385928  2.2945    -0.0781624    0.00168145 -0.219349  
H -0.000702028  1.54271   0.130353   0.191478     0.217637   -0.101089  
H -2.90858      0.868056 -0.417576  -0.560928    -1.5773      0.33566   
H -4.63034      2.68667  -0.869838   0.224922     0.294184   -0.18121   
H -4.89142      4.99767  -1.65108    0.0284775    0.0604173   0.0438372 
H -0.641372     5.44935  -1.76251    0.256785     0.342532   -0.0873617 
H -0.403681     3.17485  -0.928707   0.190975     0.0264433  -0.00463477
H  0.52629     -0.910995 -1.39275    0.309609    -0.0656653  -0.0632294 
H  0.882789    -3.25622  -0.898941   0.261824    -0.184909    0.1289    
36
Energy=-232.858581099 Properties=species:S:1:pos:R:3:forces:R:3
C  1.51806  -3.34385   -3.74982   1.08779    0.0841028   0.419096 
N  1.42692  -1.90228   -3.67319  -0.623404   0.185493    0.0977911
C  1.99416  -1.00994   -4.638    -0.296335  -0.511033   -0.895577 
C  0.853402 -1.30756   -2.5885   -0.560597   0.252886    2.05032  
C  1.41169  -1.46011   -1.29814  -0.386199   0.788219   -0.618256 
C  0.83265  -0.918978  -0.172415  0.0956381  0.481778   -0.132594 
C -0.34766  -0.178804  -0.285718 -1.39002   -0.924469   -0.0417041
C -1.14574   0.115742   0.907546  0.606489   1.09348     0.122806 
C -2.43932   0.486213   1.01792   0.279334   0.185929    0.447854 
C -3.11983   1.11554    2.15104   0.211009  -0.288789   -0.537383 
C -2.59056   1.21398    3.4284    1.1063    -0.0680099  -0.209735 
C -3.24423   1.90665    4.41602   0.708482  -0.490397    0.849916 
C -4.49397   2.40733    4.19575  -1.74425    0.547963   -0.430434 
N -5.27353   2.99008    5.27707   1.01935    0.538762    0.588807 
O -6.44715   2.72565    5.39488  -0.038243  -0.137673   -0.482141 
O -4.65783   3.71871    6.05     -0.23183   -0.456939   -0.43213  
C -5.0651    2.3528     2.91183   0.460386  -0.353577    0.619237 
C -4.36481   1.72251    1.91666   0.09488   -0.213687   -0.0280855
C -0.901134 -0.0183761 -1.581    -0.431599   0.00626456  1.76045  
C -0.333296 -0.572186  -2.67664   0.181016  -0.271492   -0.792686 
H  2.4877   -3.57672   -3.27875  -0.219035  -0.794297    0.161903 
H  1.63038  -3.58335   -4.79256  -0.213758  -0.368778   -0.476376 
H  0.694768 -3.97605   -3.30027   0.746489   1.28793    -0.364007 
H  2.65297  -0.189103  -4.296    -0.345656  -0.642988    0.404855 
H  2.53717  -1.67215   -5.28307   0.733446   0.0142711  -0.640096 
H  1.20625  -0.573108  -5.25268  -0.167287   0.38561    -0.123901 
H  2.38957  -1.85479   -1.22534   0.608331  -0.763183    0.077679 
H  1.34587  -1.00744    0.777241 -0.197085  -0.0951694   0.0182154
H -0.523396  0.224515   1.7898   -0.0201435 -0.154558    0.123906 
H -3.09969   0.394716   0.194541 -0.304446  -0.0960559  -0.859464 
H -1.59106   0.802481   3.60412  -0.513559   0.111531    0.122111 
H -2.801     1.9539     5.40121  -0.0781516  0.135429    0.0384221
H -6.03156   2.76242    2.71996  -0.344637   0.202782    0.0445166
H -4.78916   1.66975    0.934578 -0.124806   0.0161107  -0.318789 
H -1.8757    0.443504  -1.61635   0.0675146  0.191814   -0.279053 
H -0.880524 -0.52041   -3.60419   0.224587   0.120741   -0.28548  
36
Energy=-232.379517419 Properties=species:S:1:pos:R:3:forces:R:3
C -6.65812  -1.12983    1.49274    0.467451   -0.390662   -0.332512 
N -5.95504   0.0966511  1.19253   -1.49184    -0.527244    1.05832  
C -6.63329   1.34799    1.3292    -0.128003    0.512732    0.19183  
C -4.68325   0.108119   0.701001   1.35238    -0.537303   -0.92823  
C -4.38498  -0.47502   -0.552375   0.147935    0.915727    0.534716 
C -3.10552  -0.529405  -1.05775    0.101012    0.437261   -0.0426367
C -2.04586   0.0141613 -0.326      0.750191   -0.985365    1.26245  
C -0.657076 -0.319006  -0.659581   0.499849    1.03762    -0.922157 
C  0.472653 -0.077888   0.0392511  0.900865    0.753297    1.59337  
C  1.93181   0.023682  -0.216485  -1.61274    -1.28876    -2.65724  
C  3.04771   0.0927164  0.602935  -1.23372    -0.360519    1.22102  
C  4.31556   0.0327034  0.0819631  0.38502     0.717912    0.848163 
C  4.50677   0.031681  -1.26877    0.0984552  -0.318449   -1.57601  
N  5.84515   0.124424  -1.83138    0.488996    0.785362    0.451276 
O  6.23424  -0.698802  -2.62642   -0.409886   -0.126738   -0.0644967
O  6.51731   1.08086   -1.4561    -0.52638    -0.624397   -0.0353014
C  3.40818  -0.0607967 -2.1418     0.475481    0.105865    0.525825 
C  2.1492   -0.0758773 -1.60073    0.810086    0.143562   -0.300871 
C -2.34747   0.607107   0.925906   1.24104    -0.71455    -0.918039 
C -3.60609   0.636178   1.42049   -0.691722    0.13698     0.499663 
H -5.90571  -1.93468    1.44337   -0.354824    0.153391    0.359789 
H -7.32801  -1.29982    0.668342  -0.904898   -0.447501   -0.24096  
H -7.23178  -1.18001    2.46637    0.85039     0.440065   -0.914425 
H -7.67181   1.31532    1.71024    0.71378    -0.437118   -0.15506  
H -6.01568   1.91819    1.99473    0.00874435  0.909103    0.699376 
H -6.63979   1.89438    0.385353  -0.188127   -0.0139524  -0.317373 
H -5.19236  -0.719713  -1.18924   -0.68529    -0.628384   -0.311897 
H -2.95027  -0.922367  -2.05502    0.108542   -0.122702    0.140419 
H -0.542618 -0.618415  -1.69629   -0.0940329  -0.243519   -0.032307 
H  0.42692   0.20826    1.05829   -1.01839     0.262582    1.20586  
H  2.89024   0.103055   1.68659    0.187711    0.0502554  -0.355355 
H  5.15975   0.0969612  0.754645   0.0404645  -0.0685893  -0.0697514
H  3.54481  -0.0872973 -3.19977    0.212131   -0.0559387  -0.388815 
H  1.30269  -0.141978  -2.25373   -0.0596209   0.00383762 -0.178905 
H -1.49504   0.897599   1.52032   -0.167318    0.274173    0.11625  
H -3.73795   0.982145   2.43311   -0.273737    0.251973    0.034003 
36
Energy=-232.668617466 Properties=species:S:1:pos:R:3:forces:R:3
C  5.62799  -3.08283   -2.29685   -0.431251  -0.0409489  1.623     
N  5.26085  -1.6764    -2.13072    4.59574   -2.10766   -0.329691  
C  5.69909  -1.16247   -3.39628   -0.827987   1.4458    -0.918712  
C  4.0768   -1.3157    -1.57668   -1.58755    1.3326     0.533656  
C  4.05167  -0.661014  -0.335789   0.626952  -0.256012   0.0746303 
C  2.85677  -0.211321   0.178299   0.0350033  0.633459  -0.0653474 
C  1.66921  -0.232975  -0.552144   0.351882  -0.690456  -0.668159  
C  0.444783  0.275734  -0.0118197 -1.23185   -0.191185  -1.12827   
C  0.228672  0.755829   1.21288   -1.01186    0.108297   0.0409258 
C -1.08072   1.2208     1.71002    1.71804    0.010303   0.646378  
C -2.30227   0.917235   1.11793   -0.0695591  0.533358   0.636773  
C -3.43145   1.40436    1.72096   -1.11551    0.61548    0.0451412 
C -3.39274   2.17339    2.89624   -1.35081   -0.577378  -0.333311  
N -4.68461   2.54464    3.49763    0.979244  -0.232459   0.378419  
O -5.69017   2.3327     2.85665    0.0300059  0.193882   0.0961641 
O -4.64345   2.98065    4.6391    -0.144339  -0.0776016 -0.680265  
C -2.20421   2.41425    3.53259    0.869072   0.413561   0.253205  
C -1.049     1.9684     2.90562    0.109045   0.117559   0.454203  
C  1.70616  -0.880275  -1.81904   -0.609331   0.475614   1.26974   
C  2.86945  -1.38805   -2.28801    0.753771  -1.16763    0.00279464
H  4.96892  -3.59993   -2.94387   -1.06957   -0.662716  -0.811748  
H  5.56983  -3.50398   -1.32139   -0.0369622 -0.848332   0.868263  
H  6.61449  -3.27114   -2.69382    0.355044   0.509096   0.220116  
H  6.56618  -1.65117   -3.91139   -0.66495    0.616762   1.09441   
H  4.83819  -1.32285   -4.0104    -0.492758   0.204883  -1.5932    
H  5.82088  -0.0899649 -3.27996    0.412834   0.273656  -0.304515  
H  4.97273  -0.507885   0.25508   -0.558234  -0.31371   -0.535573  
H  2.85558   0.310076   1.1241     0.118918  -0.133698   0.0685056 
H -0.417188  0.228958  -0.707384   0.588129   0.0602544  0.33424   
H  1.06571   0.772045   1.87256    0.106599   0.287033   0.60407   
H -2.37878   0.323883   0.242538   0.0241583 -0.313875  -0.481161  
H -4.43178   1.28624    1.29103    0.443325  -0.230584   0.0593833 
H -2.14601   2.98089    4.46789   -0.153603  -0.289385  -0.440064  
H -0.106657  2.21237    3.41884   -0.370738  -0.319943  -0.562816  
H  0.815048 -1.06988   -2.38373   -0.403709   0.247281  -0.0433752 
H  2.8464   -2.07548   -3.12323    0.0128027  0.374697  -0.407809  
36
Energy=-231.415494044 Properties=species:S:1:pos:R:3:forces:R:3
C  7.07974  -0.519654  -0.792939  -0.355305   -1.21293   0.32776  
N  6.09091   0.233652  -0.0212884  4.37022    -0.664116 -0.452463 
C  6.5609    1.56365   -0.283385  -1.212       1.86135   0.383232 
C  4.7759   -0.0938799 -0.0715488 -2.37998     0.304468  0.309376 
C  4.1331   -0.598998   1.06894    0.841251   -0.104726 -0.108439 
C  2.77829  -0.840012   1.04242   -1.44658     0.48427   0.150355 
C  1.96784  -0.455957  -0.0252767  0.680815    2.10924  -1.65549  
C  0.502686 -0.369131  -0.211319  -0.546285   -2.61237   1.16764  
C -0.44937   0.42896    0.272137   0.742454   -1.21809   0.880037 
C -1.87776   0.0624768  0.45453    0.178703    1.60534  -1.6891   
C -2.43565  -1.0113     1.14059    0.068323    0.592668 -0.595704 
C -3.7955   -1.16114    1.07483   -1.33761    -0.381762 -0.104986 
C -4.62285  -0.277804   0.361107  -0.43633    -0.856685  1.39595  
N -6.07388  -0.498648   0.482383   0.153403    0.630243 -0.983906 
O -6.55104  -0.652793   1.58488    0.342023   -0.188232 -0.314044 
O -6.70098  -0.436174  -0.565278   0.222777   -0.089176  0.661406 
C -4.09638   0.826791  -0.253928   0.111122    0.459214 -0.668752 
C -2.71524   0.962923  -0.23627   -0.324962    0.295899  0.0239383
C  2.624     0.0749092 -1.17115   -0.453291   -0.839613  0.766528 
C  3.96699   0.240374  -1.1683     1.34623    -0.816265 -0.411031 
H  6.65151  -1.2901    -1.37899   -0.677022   -1.14026  -0.449814 
H  7.72538  -0.946981  -0.0629937  0.8954     -0.64923   0.425075 
H  7.67659   0.0578221 -1.48324   -0.00117225  0.101404 -0.161616 
H  7.49474   1.71706   -0.883731  -0.871598   -0.236824  1.07021  
H  5.75321   1.98031   -0.847352  -0.477314    1.35024  -0.644499 
H  6.58272   2.06973    0.676841   0.438453    0.502325  0.0922275
H  4.69273  -0.82626    1.99419   -0.244879    0.108119 -0.80791  
H  2.29332  -1.20817    1.93441   -0.0322867  -0.149296  0.0652737
H  0.191472 -1.34343   -0.638968  -0.296976    0.451048  0.0704915
H -0.126734  1.3512     0.698112  -0.0793435   0.630518  0.304427 
H -1.85104  -1.69022    1.70762    0.473747   -0.382744  0.2175   
H -4.32029  -2.01576    1.51493    0.452558    0.309207  0.107296 
H -4.71978   1.55128   -0.78847    0.197371   -0.388599  0.291475 
H -2.3181    1.83726   -0.773619   0.0929768  -0.626214  0.414135 
H  2.09982   0.262558  -2.08708   -0.436771    0.19395  -0.0500888
H  4.47912   0.414588  -2.10535    0.00187575  0.567628 -0.0264769
36
Energy=-232.462852811 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66967  -1.91702    1.03767  -1.8177    -0.257714   1.21778  
N  5.96623  -0.652036   0.824233  3.47728   -0.385459   1.69692  
C  6.89264   0.0737487  0.001757  0.0836194  0.844442  -0.776285 
C  4.6391   -0.614715   0.547873 -2.10654    0.881045  -0.362175 
C  3.74248  -0.0665722  1.47775   0.443543  -0.144655   0.423471 
C  2.41023   0.0571649  1.15514  -0.149081   0.677391  -0.124579 
C  1.92137  -0.193286  -0.126503  0.931765  -0.309643  -0.44245  
C  0.549427  0.023468  -0.47814  -0.428202  -0.882567  -1.28019  
C -0.406096  0.563602   0.278377 -0.79725   -0.486602  -0.472575 
C -1.83148   0.629173  -0.099993  0.963046   1.01976    1.22619  
C -2.46628  -0.228751  -0.992128 -0.384527   0.679236   0.24367  
C -3.79909  -0.0177372 -1.22684  -1.15602    0.133741  -0.65142  
C -4.52711   1.00773   -0.600271 -0.9202    -1.09062   -0.141981 
N -5.98396   1.04878   -0.815998  0.860603  -0.280062  -0.903517 
O -6.55454   2.10347   -0.645684  0.0285232 -0.196047   0.292279 
O -6.48933   0.0256708 -1.25484   0.0520561  0.583883   0.420027 
C -3.93431   1.81009    0.338014  0.53428    0.767396   0.348291 
C -2.57317   1.63857    0.548382 -0.169187   0.260539   0.359618 
C  2.84076  -0.729805  -1.07109  -1.34126    0.190809   0.666425 
C  4.13512  -0.92022   -0.725547  0.896902  -1.01782    0.558742 
H  7.25866  -2.19177    0.202184  0.405746  -0.780658  -0.995508 
H  5.90307  -2.64034    1.18399  -0.526156  -1.04759    0.372055 
H  7.34405  -1.95627    1.88022   0.026455   0.512487   0.541152 
H  7.58808   0.806319   0.487264 -1.03804   -0.380375  -0.0394129
H  7.49142  -0.735854  -0.358852  1.22907    0.644674  -1.20341  
H  6.36062   0.489209  -0.848528  0.108387   0.706441  -0.0575804
H  4.07645   0.258351   2.47965  -0.0533901 -0.407177  -0.732276 
H  1.73571   0.50088    1.87245   0.0640593 -0.140196   0.151869 
H  0.258905 -0.371966  -1.47223   0.270633   0.346525   0.520639 
H -0.109631  0.918064   1.23887  -0.298746   0.443941   0.438216 
H -1.96016  -1.02751   -1.47176   0.368888  -0.395541  -0.252213 
H -4.36865  -0.588191  -1.96821   0.376386  -0.0549162  0.35801  
H -4.48433   2.59498    0.867826  0.151445  -0.431257  -0.286201 
H -2.11589   2.32466    1.27716   0.0546474 -0.576736  -0.473552 
H  2.52295  -1.08484   -2.03122  -0.338863   0.163763  -0.297211 
H  4.76347  -1.53791   -1.3535    0.197833   0.409562  -0.342813 
36
Energy=-230.474804844 Properties=species:S:1:pos:R:3:forces:R:3
C  6.11442  -3.16651    0.391825  -0.846297  -0.840197  -0.942716  
N  5.04633  -2.81857    1.32926    2.93429   -0.34489   -0.344455  
C  5.79938  -2.1374     2.34795   -0.342302   0.550999   1.99335   
C  3.89023  -2.26182    0.890509  -2.30425    0.965439  -0.156078  
C  2.68455  -2.9724     0.992776   0.534461  -0.260889   0.119402  
C  1.50033  -2.36881    0.635569  -1.55857    0.89124    0.161238  
C  1.41354  -1.01352    0.319386   2.47281    3.78748   -1.82523   
C  0.41682   0.0137945 -0.19913   -3.13821   -3.79035    1.28348   
C  0.201568  1.27412   -0.576391   0.967848   0.784027   2.07514   
C -1.06744   2.09411   -0.645038   0.378465  -2.53473   -1.95888   
C -1.69614   3.05178    0.143954   0.405385  -0.617329  -0.564405  
C -2.92086   3.50298   -0.271332  -1.22561    0.295353  -0.130624  
C -3.53965   3.04551   -1.44692   -0.407045   1.40171    0.689151  
N -4.80421   3.69756   -1.82668    0.526137  -0.744415  -0.642182  
O -5.10964   4.72756   -1.26744   -0.0569778 -0.275199  -0.00931207
O -5.42194   3.17033   -2.74056    0.180178   0.361368   0.584696  
C -2.89843   2.16149   -2.27331    0.0935209 -0.754545  -0.506348  
C -1.67938   1.65961   -1.83924   -0.660584   0.144169  -0.550027  
C  2.63833  -0.293423   0.237475   0.0113989 -1.01387    0.115962  
C  3.80906  -0.911658   0.517151   1.25027   -0.600076  -0.581119  
H  5.93998  -2.80715   -0.588407  -0.504057   0.287533  -1.30023   
H  6.13225  -4.23039    0.381228   0.279473  -1.10023   -0.344811  
H  7.10046  -2.80918    0.649265   0.117728  -0.104431  -0.171142  
H  5.53807  -1.10953    2.71017   -0.0539692 -0.643863  -0.795333  
H  5.61686  -2.81151    3.15807    0.287341  -0.08084    1.50304   
H  6.84357  -2.23902    2.06872   -0.104378   0.933294   1.10337   
H  2.65982  -4.02061    1.34144    0.18963    0.755739  -0.355439  
H  0.5778   -2.92052    0.740149  -0.11399   -0.184382  -0.173471  
H -0.463827 -0.651644  -0.0959563 -0.911827   0.973     -0.278597  
H  1.05933   1.9027    -0.648573   0.708474   0.621241  -0.113393  
H -1.2566    3.43914    1.02769    0.321101   0.0960135  0.573492  
H -3.52906   4.19666    0.318891   0.512462  -0.131468  -0.104138  
H -3.34043   1.8132    -3.21277    0.102141   0.278103   0.44322   
H -1.20735   0.920293  -2.50371   -0.0549637  0.43394    0.619453  
H  2.68064   0.710309  -0.136201  -0.16792    0.19976    0.0966403 
H  4.73798  -0.438377   0.227663   0.177839   0.261283   0.486295  
36
Energy=-232.386579724 Properties=species:S:1:pos:R:3:forces:R:3
C  4.78525   3.69731   2.61976  -0.606436  -1.25967     0.887135 
N  3.37435   3.75629   2.23727   1.45663    2.29478     2.60558  
C  3.25861   5.0918    1.72286  -0.302367   0.711586   -1.0161   
C  2.77652   2.72606   1.58897  -1.68148   -1.3325     -0.915916 
C  1.76704   1.98674   2.22411   0.231779   0.414358    0.481966 
C  1.09662   1.00484   1.53079  -0.642431  -0.0530342  -0.28583  
C  1.26186   0.806781  0.160471  1.78198   -0.0832458   0.235227 
C  0.678593 -0.311325 -0.544182 -1.32756    0.808468   -1.48106  
C  0.490978 -1.58527  -0.199292 -0.712602  -0.00966609 -0.190445 
C -0.311586 -2.57414  -0.950248  1.58075   -0.036945    0.958221 
C -1.00047  -2.27466  -2.121    -0.127695  -0.86955     0.224961 
C -1.61098  -3.31232  -2.77409  -0.983377  -0.621326   -0.612371 
C -1.55391  -4.63823  -2.31267   0.015996  -0.101728   -1.44877  
N -2.12059  -5.68945  -3.17552  -0.593819   1.14806     0.308022 
O -2.28473  -6.79164  -2.70101   0.29319    0.07389    -0.13413  
O -2.4799   -5.32937  -4.28727   0.291782  -0.50841     0.427931 
C -0.815029 -4.95949  -1.20523   0.172682  -0.0889758   1.00718  
C -0.232699 -3.91081  -0.506987  0.121767  -0.292085    0.306762 
C  2.27329   1.5746   -0.482061 -1.00259   -1.04251     0.200592 
C  2.98243   2.48722   0.221685  1.14491    0.222436    0.799102 
H  5.4131    3.40764   1.81831   0.741351  -0.58294    -1.16577  
H  4.83462   2.96566   3.39082   0.465669  -0.807295    0.776311 
H  5.21241   4.61695   2.99127  -0.434074   0.197155    0.448485 
H  2.83671   5.89214   2.38427  -0.125126  -1.06746    -0.32339  
H  4.29287   5.32036   1.57421   0.249405   1.4301     -0.85705  
H  2.78936   5.05512   0.744548 -0.54341    0.483834   -0.0719567
H  1.50212   2.16168   3.28248   0.41406   -0.0388189  -0.731614 
H  0.307242  0.458799  2.02588   0.0602995 -0.18093     0.0816017
H  0.244755  0.032628 -1.50464   0.315142  -0.319035    0.332077 
H  0.934522 -1.9008    0.717107  0.113039  -0.429938    0.485927 
H -1.05222  -1.29187  -2.51555  -0.0577139  0.54049    -0.137477 
H -2.24045  -3.16846  -3.6587    0.428062   0.170712    0.23202  
H -0.723725 -5.98837  -0.84148  -0.0684286  0.451841   -0.29753  
H  0.319824 -4.19487   0.401285 -0.205619   0.518838   -0.489871 
H  2.5667    1.38829  -1.49601  -0.235492  -0.172783   -0.360852 
H  3.89289   2.88931  -0.20269  -0.228271   0.4323     -0.278956 
36
Energy=-231.041673959 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69083    1.2936   -1.10176   -0.95241    0.150436    0.220925 
N  5.82984    0.229993 -1.62042    1.49895    0.968637   -0.482426 
C  6.65993   -0.940247 -1.51809    0.0315827 -1.03191    -0.685689 
C  4.53769    0.133102 -1.22042   -2.58949   -0.640409    0.218941 
C  3.49935    0.383205 -2.13055    0.606666   0.0490466  -0.293532 
C  2.19119    0.191121 -1.7483    -0.792175  -0.638251    0.0241161
C  1.84242   -0.398243 -0.533669   1.26279    1.69062     1.43735  
C  0.502174  -0.426229  0.0522673 -1.97711   -2.02861    -0.502366 
C -0.398065   0.473527  0.44862   -0.452732   3.04816     0.0707994
C -1.85055    0.584225  0.957667   2.24252   -4.08236    -0.722178 
C -2.93358    1.44522   0.813987   0.905968  -0.508695    0.1214   
C -4.16068    0.983369  1.21011   -1.16077   -0.246409    0.737303 
C -4.35346   -0.305941  1.73423   -1.13312    0.875969   -0.904899 
N -5.74697   -0.701371  2.00036    0.640619  -0.703233    0.664411 
O -6.56358   -0.601289  1.1115     0.317155   0.274683    0.26823  
O -5.95093   -1.17756   3.10778   -0.0365545  0.288292   -0.652033 
C -3.31094   -1.19089   1.80888    0.500234  -0.533907    0.685766 
C -2.05396   -0.719084  1.45706   -0.998912  -0.672151    0.593237 
C  2.9023    -0.668507  0.376824  -1.28381    0.252191   -0.550279 
C  4.18254   -0.407714  0.0246905  1.07019    0.88632    -0.0878345
H  7.12941    1.87714  -1.86828    0.448283   0.39454    -1.12201  
H  7.4531     0.771882 -0.573524   1.03091    0.521941    0.752888 
H  6.23634    2.00819  -0.431687  -0.68961   -0.00065534  0.247271 
H  6.24817   -1.97237  -1.66364   -0.252659   1.19085     0.328337 
H  7.30152   -0.73813  -2.34968    1.09123   -0.599099   -0.626896 
H  7.25551   -0.841542 -0.615771   0.104672  -1.1649      0.420633 
H  3.70331    0.749247 -3.15297    0.0438375 -0.163926    0.829047 
H  1.40364    0.366709 -2.46615   -0.101665   0.241358    0.0253114
H  0.187882  -1.48867   0.0143311 -0.234548   0.282176    0.19932  
H -0.0691309  1.48614   0.498632   0.941946   0.97844    -0.474645 
H -2.83665    2.41863   0.404964   0.165677   0.595982   -0.258329 
H -5.05896    1.6099    1.20968    0.499176  -0.0337604  -0.301842 
H -3.43718   -2.2132    2.18065   -0.0839573  0.469012   -0.193378 
H -1.22939   -1.43953   1.56651   -0.454023   0.664206   -0.147986 
H  2.71624   -0.986123  1.3835    -0.34908   -0.225187    0.192155 
H  4.94702   -0.389436  0.790146   0.140226  -0.549389   -0.0311122
36
Energy=-230.468182565 Properties=species:S:1:pos:R:3:forces:R:3
C -0.208477 -0.0606506  5.67335   0.372887   -0.115244  -0.63239  
N -0.892688  0.366075   4.45215  -0.879078   -0.425472   1.79323  
C -1.19043   1.75111    4.6995   -0.692847    0.726375  -0.179811 
C -0.400028  0.0258389  3.23536   0.239872   -0.394045  -2.57687  
C -1.1065   -0.867368   2.41554  -0.122172    0.0515552  0.480944 
C -0.653289 -1.13626    1.14409   0.134723    0.0648514 -1.79981  
C  0.402533 -0.437708   0.559648  4.09194     2.6197     0.795877 
C  1.26535  -0.435161  -0.694829 -3.78674    -3.12327   -1.51827  
C  2.26732   0.137091  -1.36241   1.08178     3.12127    0.162567 
C  2.76918   0.232813  -2.81164  -2.22936    -3.65476    1.87777  
C  3.49932   1.07735   -3.64144  -0.461714   -0.488092   0.714181 
C  3.76719   0.634995  -4.90973  -0.0466895  -0.126859  -1.21751  
C  3.34534  -0.619675  -5.38094   1.20939     0.802219  -0.778373 
N  3.79666  -1.00886   -6.72754  -0.487144   -0.667103   0.793313 
O  4.63095  -0.321036  -7.27324  -0.233401   -0.043185  -0.0536574
O  3.33223  -2.05145   -7.16577   0.258706    0.638988   0.0472272
C  2.69376  -1.49269   -4.55098  -0.798869   -0.613555   0.30096  
C  2.37317  -1.03744   -3.27962   0.175756   -0.835695  -1.38992  
C  1.10207   0.482011   1.3904   -0.668508   -0.602821   0.420988 
C  0.698024  0.687839   2.66531   0.2728     -0.286739   1.48127  
H -0.706494 -0.849942   6.17277  -0.878004   -0.864326   0.362996 
H -0.216057  0.808074   6.28779   0.458729    0.139395   1.08063  
H  0.812191 -0.39701    5.56697   0.497598    0.0148524 -0.541419 
H -1.8305    2.34277    3.99504   0.877146   -0.935143   0.0889637
H -1.75181   1.62239    5.60078  -0.875362    0.846197   0.640734 
H -0.265208  2.25513    4.96133   0.124082    0.918169  -0.351094 
H -2.01888  -1.37929    2.77112   0.768389    0.376771  -0.089806 
H -1.21919  -1.80896    0.516689 -0.00782682 -0.274645  -0.0158977
H  0.659248 -1.19622   -1.22626   0.508191    0.106376  -0.99408  
H  2.82367   0.88136   -0.840297  0.416643    0.735476   0.914653 
H  3.85426   2.02351   -3.32048   0.129917    0.614217   0.27559  
H  4.26629   1.25555   -5.66157  -0.0259813  -0.0828092  0.544605 
H  2.38301  -2.49015   -4.87924   0.25889     0.465693   0.0142804
H  1.81354  -1.74522   -2.6497    0.487815    0.623432  -0.367797 
H  2.00968   0.954935   1.07183   0.0139422   0.126863  -0.254781 
H  1.36099   1.19539    3.35347  -0.185505    0.541369  -0.0293093
36
Energy=-231.353353615 Properties=species:S:1:pos:R:3:forces:R:3
C  4.75499   0.650162  -4.71372   -1.94551     0.104756    -0.157771  
N  4.42366  -0.296308  -3.64841    2.13969    -0.267396    -4.50599   
C  5.75249  -0.680671  -3.26803    0.534545   -0.78131      1.74472   
C  3.45716  -0.0277415 -2.73583   -1.21145    -0.248448     1.84554   
C  2.27803  -0.788201  -2.7161     0.331414    0.033261    -0.744575  
C  1.34191  -0.5766    -1.72959   -0.279384   -0.442941     1.08307   
C  1.57627   0.259619  -0.638663   1.97365     0.0780025    0.406544  
C  0.777077  0.388648   0.568184  -1.90184     1.23739      0.164809  
C  0.174056 -0.554439   1.29209   -1.8368     -1.9614      -1.23935   
C -1.06208  -0.580627   2.18183    2.88062     2.51613      0.627235  
C -2.29005  -1.23071    2.24798    0.978571    0.448001    -0.140099  
C -3.12629  -0.891362   3.27829   -0.993618    0.503344     0.917071  
C -2.78359   0.0625862  4.25129   -0.751186   -1.41358      0.211403  
N -3.7301    0.224244   5.36818    0.266065    1.15206     -0.0398823 
O -3.80185  -0.644153   6.20941   -0.00592626  0.15083     -0.556502  
O -4.32647   1.2913     5.39004    0.208822   -0.743786     0.0717661 
C -1.54801   0.65321    4.24334    0.397767    0.683365     0.112441  
C -0.710819  0.354804   3.1773    -0.43039     0.428756     0.86889   
C  2.78371   1.01276   -0.65446   -1.38188    -0.189282    -0.00879961
C  3.66791   0.856342  -1.66677    0.311286    0.597901    -1.36824   
H  5.44321   1.38851   -4.39494    0.682103    1.11436      0.591807  
H  3.8328    1.11361   -4.97271   -0.799279    0.738448    -0.627428  
H  5.19065   0.229235  -5.60772   -0.116656   -0.763489    -0.0787865 
H  6.62516  -0.345158  -3.88602   -1.19635    -0.544983     0.26975   
H  5.85303  -0.221187  -2.30741    1.02197     0.127595     1.18127   
H  5.72637  -1.75502   -3.11399    0.560393   -0.335696    -0.113813  
H  2.06968  -1.55073   -3.48815    0.266693    0.69264      0.399114  
H  0.44923  -1.18428   -1.71433   -0.149656    0.0361702   -0.060144  
H  0.488883  1.4433     0.751637   0.134059   -0.469856     0.0562838 
H  0.449911 -1.56294    1.08495    0.407764   -0.844181    -0.456089  
H -2.58083  -1.97095    1.54674   -0.117515   -0.382088    -0.529151  
H -4.14251  -1.28855    3.37314    0.50711    -0.178691    -0.248231  
H -1.2397    1.37443    5.00758   -0.218036   -0.370118    -0.273541  
H  0.258559  0.875608   3.17551   -0.574373   -0.476884    -0.205832  
H  2.98005   1.78224    0.0654357 -0.0919903  -0.000714302  0.476809  
H  4.45388   1.58815   -1.7986     0.399322   -0.228167     0.325701  
36
Energy=-231.528951787 Properties=species:S:1:pos:R:3:forces:R:3
C  4.04462   4.76898    1.84031  -1.38722   -0.465392  -0.403212  
N  4.33341   3.56774    1.05608   0.486947   2.07831    0.211706  
C  5.62185   3.1813     1.56571   1.14828   -0.597413  -0.359886  
C  3.39309   2.60636    0.881107 -1.27837   -1.84758   -0.729585  
C  2.83958   2.38731   -0.389594  0.113792   0.594011  -0.11882   
C  1.95719   1.34902   -0.58359   0.358673  -0.454744  -0.354463  
C  1.69852   0.390314   0.395326  0.517589   0.49712    0.607871  
C  0.838129 -0.729498   0.155714 -1.12913   -1.48447    1.02655   
C  0.230964 -1.05746   -0.984848 -0.921362   0.159402  -3.58906   
C -0.81478  -2.03938   -1.55532   1.68234    0.181875   4.53377   
C -1.12814  -2.64946   -2.7655    0.226907   0.531828   0.770379  
C -2.00668  -3.69969   -2.73112  -1.30196   -0.663831  -0.144564  
C -2.57764  -4.17293   -1.53771   0.411525  -1.16064   -0.95344   
N -3.38561  -5.40151   -1.62916  -0.645773   1.04633   -0.00312045
O -3.21712  -6.27747   -0.809875  0.133291   0.273352  -0.219421  
O -4.24834  -5.38961   -2.49536   0.582792  -0.307329   0.259461  
C -2.21881  -3.63284   -0.331427 -0.114131   0.433608   0.863666  
C -1.36788  -2.53664   -0.356913 -1.11559   -0.966256   0.408845  
C  2.27965   0.607263   1.67618  -1.04433   -0.509162  -0.989337  
C  3.08784   1.67266    1.88307  -0.0310388  1.30414    0.385535  
H  4.74481   5.54309    1.66449   0.932302   0.565755  -0.422333  
H  4.1203    4.44566    2.85126  -0.286479   0.292596   1.40878   
H  3.07788   5.22886    1.69841  -0.551323  -0.305184  -0.423642  
H  5.90606   2.11117    1.73914  -0.890987   0.795697  -0.0460315 
H  6.22078   3.53756    0.7543    1.40913    0.0275959 -0.365315  
H  5.81976   3.81961    2.4213    0.663839  -0.699432   0.414418  
H  3.08269   3.04182   -1.24601  -0.14402   -0.272483   0.779519  
H  1.55599   1.17914   -1.5718   -0.0608903  0.181546  -0.0017471 
H  0.622501 -1.34649    1.05116   0.386581   0.341321  -0.399405  
H  0.43537  -0.438546  -1.8282    0.714311   0.856283  -0.566542  
H -0.705337 -2.3377    -3.68651   0.326207   0.257167  -0.528245  
H -2.37538  -4.19475   -3.6358    0.423661   0.275816   0.182676  
H -2.6206   -4.00297    0.617691  0.16048    0.0217709 -0.493719  
H -1.13007  -2.09814    0.623949 -0.143219  -0.190764  -0.83443   
H  2.02204   0.0040113  2.5239   -0.108359  -0.466441   0.0432859 
H  3.32977   1.96234    2.89709   0.475518  -0.324415   0.0498521 
36
Energy=-231.256344556 Properties=species:S:1:pos:R:3:forces:R:3
C  3.97164    2.37857   -4.57576  -0.208367  -0.876469    0.109439 
N  4.31645    2.10506   -3.18019   0.817266   1.8475     -3.2786   
C  4.63688    3.43755   -2.74925   0.301643  -0.0468203   1.87798  
C  3.52844    1.29915   -2.42613  -0.959413  -1.24932     1.95956  
C  4.00927    0.0557569 -1.98817   0.268308   0.297374   -0.486009 
C  3.24408   -0.716997  -1.14459  -0.644899  -0.707149    1.53845  
C  2.06264   -0.25392   -0.566606 -3.18052    3.45841     0.318641 
C  0.924822  -0.706936   0.337646  2.8785    -4.15832     0.0828988
C -0.0947384 -0.330305   1.10948  -0.49615    0.448867   -1.02798  
C -1.05142   -1.09944    1.97779   2.27698    0.166847    0.320187 
C -1.75165   -2.24454    1.61262   0.205267   0.457798    0.641877 
C -2.32827   -2.97584    2.61696  -1.04233   -0.655502    0.855435 
C -2.22641   -2.61729    3.97168  -0.143307  -1.58307    -0.597863 
N -2.79501   -3.56647    4.94366   0.113818   1.0048      0.557902 
O -2.49133   -4.73628    4.86451  -0.220051   0.360352   -0.259909 
O -3.49036   -3.06618    5.81598   0.341742  -0.418763   -0.458738 
C -1.47559   -1.53693    4.35203  -0.125798   0.869119    0.276028 
C -0.927436  -0.75979    3.34111   0.0172372  0.315357    0.16531  
C  1.59098    1.01707   -0.999612  0.743423  -0.493021   -0.468797 
C  2.3105     1.74142   -1.88767   0.111584   0.429913   -1.53351  
H  3.92451    1.50711   -5.17473   0.106736  -1.20432    -0.502101 
H  4.76108    3.00322   -4.92056   0.476554   0.335502   -0.729031 
H  3.03346    2.88568   -4.74563  -0.57081    0.436099    0.332958 
H  3.87772    4.26197   -2.74514   0.274556  -0.731687   -0.476566 
H  4.90986    3.25718   -1.73093   0.394516   0.575743    1.14018  
H  5.54327    3.69455   -3.28873  -0.0653252  0.533114    0.0464916
H  4.98994   -0.332648  -2.31736  -0.764898   0.373816    0.0679882
H  3.63627   -1.66181   -0.798315  0.0224446 -0.220576   -0.0889794
H  1.26173   -1.76092    0.405563 -1.08131   -0.385826    0.640164 
H -0.388742   0.69216    1.04465  -0.126643   0.90504     0.23483  
H -1.83666   -2.5627     0.60477   0.0202539 -0.0701953  -0.620103 
H -2.96349   -3.8475     2.4268    0.42852    0.240791   -0.222779 
H -1.34956   -1.25296    5.40215  -0.0740133 -0.231454   -0.478248 
H -0.364405   0.124635   3.67536  -0.18481   -0.477553   -0.544632 
H  0.625115   1.38771   -0.719193 -0.0976753  0.00520041  0.281085 
H  1.84279    2.57978   -2.38675   0.186972   0.448405    0.326443 
36
Energy=-233.770697149 Properties=species:S:1:pos:R:3:forces:R:3
C -3.71217   1.76994     2.34321    0.732681   -0.294738    0.366975 
N -3.34492   0.470241    1.81858   -1.28405    -0.200128    0.30862  
C -4.15736  -0.67596     2.214      0.232068    0.235141   -0.862614 
C -2.13357   0.250578    1.22927    0.848018    0.0965978   0.314448 
C -0.950372  0.785876    1.77901    0.111008   -0.534006   -0.548048 
C  0.277328  0.548586    1.2003    -0.0987193   0.0990991   0.0442896
C  0.421593 -0.216091    0.0228953 -0.443727    0.376397    0.355842 
C  1.65499  -0.421722   -0.684069   0.389395    0.423671    0.692333 
C  2.85309   0.0704307  -0.292631  -0.191807   -0.0666663   0.302173 
C  4.1069   -0.0720674  -0.98468    0.276197    0.476986    0.364136 
C  4.23082  -0.652376   -2.24617   -0.471543   -0.267119   -0.054186 
C  5.44333  -0.740455   -2.8646     0.693139   -0.564543   -0.764567 
C  6.60207  -0.277193   -2.24776   -0.117376    0.186744    0.259745 
N  7.88179  -0.41401    -2.87152   -0.00420611  0.235902    0.155832 
O  7.92302  -0.908123   -3.98478    0.120028    0.0481068   0.201536 
O  8.85188  -0.00691539 -2.2458    -0.24926    -0.25392    -0.377493 
C  6.50464   0.347658   -1.00453    0.193399    0.0241117   0.244721 
C  5.27808   0.452865   -0.393203  -0.338662    0.125843    0.192834 
C -0.770231 -0.724948   -0.503045  -0.170387   -0.307497   -0.2238   
C -2.00296  -0.541988    0.0916724  0.0710338   0.177853   -0.625845 
H -4.35449   2.28265     1.64977   -0.789875    0.0691309  -0.229493 
H -2.81173   2.36892     2.35396    0.238376    0.266391    0.299758 
H -4.14968   1.75083     3.36036    0.168974   -0.197632   -0.56352  
H -5.23292  -0.527629    2.0101     0.468436    0.0920628   0.174428 
H -3.81212  -1.5451      1.63493   -0.192021    0.217043    0.286612 
H -3.97061  -0.854417    3.26818   -0.289452   -0.206184    0.299807 
H -1.00692   1.30364     2.71286    0.0563921   0.330069    0.211124 
H  1.12708   0.990069    1.69569    0.175157   -0.0896446  -0.0689126
H  1.60079  -1.00667    -1.57108   -0.180465   -0.284768   -0.507045 
H  2.88485   0.598452    0.661889   0.164567   -0.0475202  -0.350092 
H  3.34762  -1.06205    -2.71433    0.111452    0.0375156  -0.138569 
H  5.57994  -1.23158    -3.83011   -0.250508    0.189066    0.224218 
H  7.4175    0.710964   -0.540659  -0.245347    0.00723406 -0.0389249
H  5.16211   0.963483    0.563439   0.235802   -0.197085   -0.242475 
H -0.712066 -1.28333    -1.43189   -0.087657    0.00297071  0.0947652
H -2.89575  -0.87011    -0.429243   0.118942   -0.206484    0.201388 
36
Energy=-233.353577288 Properties=species:S:1:pos:R:3:forces:R:3
C -2.46428   -3.15408    2.80572   -0.765201    0.376993    0.354266  
N -2.47425   -1.70478    2.73857    0.00540986 -0.353418    0.284558  
C -3.65275   -0.939556   3.1341     0.615755   -0.600674    0.676421  
C -1.50215   -1.07283    2.01847    0.432431    0.227942   -1.04157   
C -1.10872   -1.55202    0.751858   0.15808     0.642026    0.261859  
C -0.143582  -0.90492    0.0114364  0.0543747  -0.142029    0.156333  
C  0.519017   0.249819   0.479809  -0.486395   -1.09083     0.157161  
C  1.62817    0.859401  -0.202624   0.331592   -0.32399    -0.614231  
C  2.42862    0.278171  -1.12585   -0.754279   -0.321166    0.602477  
C  3.57523    0.867061  -1.76779    0.265175   -0.165204   -0.815244  
C  4.40789    1.81691   -1.17793   -0.704229   -0.0122422   0.442998  
C  5.46616    2.34463   -1.85761    1.03524     0.845463   -0.502542  
C  5.73667    1.97227   -3.17136   -0.591719   -0.570336    0.37772   
N  6.82024    2.5563    -3.89961    0.493295    0.481123   -0.620617  
O  7.95296    2.18924   -3.63999   -0.556291    0.230684   -0.0180876 
O  6.52641    3.38193   -4.75421    0.213939   -0.571574    0.513937  
C  4.94811    0.992256  -3.7741     0.202526    0.244496   -0.346049  
C  3.8947     0.447824  -3.07899   -0.316552   -0.327606    0.44099   
C  0.113753   0.694617   1.74231    0.0480397   0.495644   -0.00131319
C -0.888084   0.0904019  2.47582    0.506705    0.0131786   0.255409  
H -2.97418   -3.56081    1.95081    0.0246297  -0.557783   -0.778406  
H -3.12019   -3.38664    3.6336     0.0375566  -0.3254      0.545392  
H -1.48621   -3.64834    2.9653    -0.440345    0.771325   -0.220277  
H -4.59212   -1.50953    3.01958    0.500409    0.211828   -0.158605  
H -3.52627   -0.6913     4.19819   -0.3747      0.142743   -0.0307198 
H -3.66799   -0.0220096  2.55453   -0.193221   -0.021584   -0.0307543 
H -1.6409    -2.37652    0.327178   0.00566437 -0.391134   -0.0782882 
H  0.0852412 -1.33795   -0.949047   0.136739    0.196071   -0.166342  
H  1.78889    1.87964    0.0526593  0.307201    0.635528    0.276891  
H  2.18565   -0.744183  -1.42027    0.148523    0.245969   -0.0268789 
H  4.17913    2.15264   -0.176923   0.108351   -0.00456466  0.0232041 
H  6.10694    3.12408   -1.44057   -0.259463   -0.308776    0.156488  
H  5.17786    0.707181  -4.79705   -0.142026   -0.0786633   0.20601   
H  3.27844   -0.342652  -3.50877    0.242898    0.31604    -0.063697  
H  0.626517   1.55468    2.16099   -0.0936368  -0.0444632   0.0192997 
H -1.07336    0.421532   3.49175   -0.196473    0.134384   -0.237796  
36
Energy=-232.844937642 Properties=species:S:1:pos:R:3:forces:R:3
C  5.33663   -3.08815   -2.83187    0.546474   0.605782    0.515531 
N  4.67371   -1.80321   -2.93113    0.254956  -0.0242987  -1.76368  
C  5.23448   -0.803453  -3.83459   -0.783491  -0.247213    0.211601 
C  3.72053   -1.42082   -2.03218   -0.118964   0.0815846   1.03015  
C  3.89883   -1.63337   -0.649522  -0.535405   0.510201   -0.484892 
C  2.9495    -1.22923    0.26366   -0.775062   0.0421962   0.373829 
C  1.74447   -0.606361  -0.125919   0.0198882 -0.166955   -1.55749  
C  0.497077  -0.248206   0.549085   0.461886   0.97272     1.88581  
C  0.0206911  1.00849    0.706095   0.618965   1.2402     -1.40415  
C -0.998263   1.61797    1.5447    -0.661904  -2.47507     0.668182 
C -1.68324    2.82657    1.42833    0.97141   -0.00312132 -0.738921 
C -2.67669    3.1597     2.30154   -0.588946   0.807276    0.863578 
C -3.02399    2.31669    3.35344    0.189353  -0.483309   -0.26565  
N -4.03806    2.67574    4.29599   -0.0388186  0.426448    0.171228 
O -4.71       1.7865     4.78889    0.270156   0.281186   -0.132653 
O -4.14356    3.86635    4.55992   -0.128959  -0.513026   -0.146777 
C -2.387      1.08135    3.47062   -0.120068  -0.189134    0.331946 
C -1.40027    0.740165   2.57665   -0.186917  -0.0008999   0.180155 
C  1.59297   -0.41822   -1.50347    0.306576   0.291196   -0.529152 
C  2.5559    -0.768571  -2.42911   -0.424306  -0.306178   -0.210776 
H  4.62691   -3.88471   -2.69734   -0.512343  -0.334382   -0.400359 
H  5.88182   -3.0663    -1.89807    0.836748  -0.301461    0.318116 
H  6.03897   -3.30867   -3.65919   -0.660212   0.38233     0.379287 
H  5.17828   -1.10465   -4.89597    0.132461  -0.00608799  0.41465  
H  4.657      0.124009  -3.70713    0.275306  -0.273991   -0.0966597
H  6.25908   -0.629961  -3.52137    0.326044   0.1652     -0.266147 
H  4.83117   -2.02957   -0.307299   0.147706  -0.279751    0.200792 
H  3.17612   -1.42457    1.29946   -0.218583   0.125039    0.234262 
H  0.0607227 -1.04062    1.10905   -0.282784  -0.598571    0.450978 
H  0.437992   1.7819     0.0590811  0.479443  -0.160246   -0.0582526
H -1.38925    3.51281    0.647504  -0.109317   0.0438619  -0.0894443
H -3.19818    4.11825    2.26558    0.210571  -0.264982   -0.235061 
H -2.67572    0.431821   4.29235    0.0599009  0.0300502  -0.203929 
H -0.904811  -0.230374   2.62052   -0.291756   0.425185    0.314419 
H  0.662499   0.0183874 -1.85207    0.163332  -0.0400123  -0.0658534
H  2.32526   -0.695233  -3.48623    0.166658   0.238231    0.105327 
36
Energy=-232.792446569 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78153   0.527942   -1.77339    0.110866  -0.630968    0.756298  
N  5.93761   1.01598    -0.701158   0.615022   1.50058     0.0853463 
C  6.53632   1.80221     0.373316  -0.121543  -0.419228   -0.337874  
C  4.66419   0.55668    -0.526919  -0.365383  -0.919933    0.0837869 
C  4.36738  -0.818187   -0.628641  -0.559816   0.563806    0.399562  
C  3.08761  -1.28923    -0.431776  -0.613609  -0.199661   -0.114717  
C  2.00406  -0.432335   -0.142821  -0.574559   1.7215     -0.815072  
C  0.543949 -0.601334   -0.206512   0.419229  -1.3276      0.899008  
C -0.456803  0.19147     0.24164    0.294911   2.00224     0.488286  
C -1.87267  -0.00261185  0.508174   0.507186  -2.24372    -1.44798   
C -2.87309   0.890415    0.889133   1.06889    0.564728    0.0832281 
C -4.16792   0.482572    1.02126   -1.09158   -0.104471    0.655457  
C -4.53119  -0.843716    0.804982   0.388049  -0.0810744  -0.153996  
N -5.87716  -1.28945     0.992545  -0.19965   -0.0398419  -0.301791  
O -6.53486  -0.756457    1.86921    0.108422  -0.0910663  -0.238706  
O -6.28405  -2.16697     0.242381   0.170263   0.29475     0.479585  
C -3.56102  -1.75159     0.380622  -0.0942007 -0.374053   -0.0528299 
C -2.26082  -1.33243     0.228898  -0.36109   -0.214574   -0.00118643
C  2.32853   0.925421   -0.0579017  0.794073   0.701171    0.262674  
C  3.61364   1.41033    -0.199879  -0.458507   0.30917    -0.246422  
H  6.32125   0.685566   -2.73235   -0.168937   0.562556   -0.473707  
H  6.80254  -0.548394   -1.66974    0.598244  -0.602326   -0.0817744 
H  7.81839   0.916478   -1.75451   -0.82009   -0.054026    0.139232  
H  5.84422   2.52817     0.836339   0.308516  -0.37116    -0.438556  
H  6.8651    1.09467     1.14869    0.0832893  0.252116    0.144054  
H  7.40607   2.29315    -0.0515845  0.0137388  0.299643    0.228113  
H  5.17248  -1.50805    -0.767441   0.117038  -0.287122   -0.218953  
H  2.95731  -2.35584    -0.51999   -0.300809  -0.148437    0.0539976 
H  0.321775 -1.60024    -0.497576  -0.388664  -0.8016     -0.222997  
H -0.207416  1.23197     0.456341   0.191337  -0.0862229   0.244644  
H -2.59651   1.91114     1.10972   -0.075808   0.109797   -0.0647698 
H -4.96443   1.1461      1.36385    0.37495    0.00373272 -0.173408  
H -3.86293  -2.78098     0.20832    0.114613   0.174619   -0.0507527 
H -1.48453  -2.00819    -0.131749  -0.594054   0.054558    0.263615  
H  1.5188    1.6258      0.120207   0.458385   0.00249772 -0.0960113 
H  3.77422   2.48238    -0.231693   0.0512688 -0.120375    0.264618  
36
Energy=-233.244881232 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81538   0.176207   0.66655   -0.50005   -0.0695205  -0.0405283 
N  5.92683  -0.952566   0.859862   1.39012   -0.0767442  -0.111289  
C  6.49225  -2.29807    0.883507  -0.114904   0.446643    0.670506  
C  4.58125  -0.812513   0.678995  -0.748479   0.226673   -0.767177  
C  4.06726  -0.0549368 -0.393666  -0.375263  -0.475414    0.40849   
C  2.70981   0.0711647 -0.593366   0.085635   0.0777303   0.123083  
C  1.76194  -0.523647   0.266621   1.0613     0.40653    -0.272193  
C  0.344167 -0.310461   0.167844  -0.764599   0.621755   -0.94135   
C -0.265953  0.645488  -0.570261   1.49893    0.855191    0.09599   
C -1.6523    1.05766   -0.674991  -1.07491   -1.69223    -0.188108  
C -2.24594   2.29478   -0.428797   1.21395   -0.0643772   0.148233  
C -3.59294   2.46717   -0.556334  -1.33681    0.350448    0.30877   
C -4.42428   1.40879   -0.911992   0.644903  -0.280704   -0.274204  
N -5.84159   1.57401   -1.00971   -0.560679   0.168528    0.314557  
O -6.39825   1.20241   -2.02816    0.276076   0.049343    0.442942  
O -6.40359   2.06525   -0.0395641  0.262402  -0.106924   -0.601707  
C -3.85555   0.169833  -1.20712   -0.450656  -0.0868198  -0.16441   
C -2.4954    0.0050581 -1.0972     0.156304   0.00399905  0.0840523 
C  2.30247  -1.26001    1.32568   -0.307447  -0.29564     0.113993  
C  3.65873  -1.44123    1.51147   -0.197959   0.270704    0.447325  
H  7.78157  -0.0716389  1.06825    0.49749   -0.277848   -0.198079  
H  6.46      0.965752   1.31463   -0.288089   0.532968   -0.0352343 
H  6.89534   0.562095  -0.368383   0.0537911 -0.307585    0.336237  
H  7.56114  -2.31597    0.605022  -0.658635   0.142603   -0.00257046
H  6.39729  -2.6677     1.91515    0.18073   -0.276108   -0.17542   
H  5.89665  -2.92319    0.225842   0.167325  -0.277235   -0.118289  
H  4.75      0.345461  -1.11263    0.166132   0.324241   -0.136346  
H  2.40965   0.661098  -1.44442   -0.245463  -0.0493885  -0.0616038 
H -0.25215  -0.995923   0.721416  -0.449498  -0.248604    0.593569  
H  0.373185  1.28027   -1.18628    0.125796   0.0983587   0.300925  
H -1.61899   3.11177   -0.102455  -0.0255428  0.0869509  -0.0379035 
H -4.09261   3.40986   -0.324537   0.385122  -0.150515   -0.0848704 
H -4.51773  -0.643398  -1.49112    0.214111   0.0912974  -0.0306148 
H -2.01541  -0.940719  -1.35109   -0.340448   0.210152    0.158194  
H  1.61077  -1.69966    2.03714    0.102952  -0.0293354  -0.0295499 
H  4.00855  -1.93005    2.41412   -0.0436416 -0.199122   -0.27542   
36
Energy=-232.813065672 Properties=species:S:1:pos:R:3:forces:R:3
C  4.53922    4.54141    0.0367694  0.257742    0.229873    0.587767 
N  4.28583    3.65782    1.15914    0.054224    0.420938   -0.370808 
C  5.08985    3.74626    2.3742    -0.738508    0.620777   -0.306072 
C  3.52242    2.54397    0.96055   -0.100539   -1.11149    -0.406862 
C  3.68793    1.74529   -0.189852  -0.194256   -0.153351    0.750264 
C  2.93511    0.607774  -0.384171  -0.260428    0.103912    0.0121134
C  1.94784    0.190129   0.533818   0.63782     1.80865    -1.08456  
C  0.98159   -0.841147   0.224717  -0.996803   -1.10745    -0.791131 
C  0.0591828 -0.931822  -0.761096   0.768192    2.07296     0.31198  
C -0.996519  -1.89217   -1.01648    0.694756   -1.94747     0.152195 
C -2.37793   -1.71454   -1.07666    0.788061    1.02893     0.232728 
C -3.21449   -2.76922   -1.29627   -1.08609    -1.03932     0.104375 
C -2.72043   -4.06236   -1.4428     0.778478    0.541928    0.040425 
N -3.5912    -5.18267   -1.62228   -0.691491   -0.548119   -0.434155 
O -4.2609    -5.53992   -0.668827   0.304978    0.211874   -0.436753 
O -3.62078   -5.69371   -2.73417    0.134853    0.254491    0.79904  
C -1.34061   -4.26611   -1.43094   -0.249623   -0.472463   -0.13059  
C -0.499529  -3.19779   -1.22962    0.0805296   0.273932    0.0666786
C  1.80106    1.00764    1.65904   -0.242488   -0.512416    0.215381 
C  2.58199    2.12139    1.89671   -0.392906    0.141857   -0.065445 
H  5.5791     4.48187   -0.230492   0.658051   -0.22666    -0.681794 
H  4.4324     5.53848    0.441891  -0.337173    0.639916   -0.0995429
H  3.88728    4.43719   -0.852331   0.305468   -0.32796     0.863014 
H  5.95699    4.42161    2.26302   -0.43792    -0.442418   -0.145722 
H  4.43667    4.1488     3.16238    0.336874   -0.0152924   0.154969 
H  5.39722    2.74148    2.64619    0.24912    -0.00450919  0.128522 
H  4.47835    1.98247   -0.869807   0.119195    0.167311   -0.346396 
H  3.13758    0.0550806 -1.28746   -0.206388   -0.280327   -0.0297254
H  1.07859   -1.6425     0.91777   -0.48241    -0.74384     0.661081 
H  0.041227  -0.128399  -1.49941    0.00369838  0.257627    0.227027 
H -2.7781    -0.724411  -0.913718  -0.079054    0.015667   -0.0509633
H -4.30178   -2.67      -1.30108    0.352211    0.267602   -0.0299148
H -0.971289  -5.28035   -1.55497    0.0722812   0.236115   -0.027537 
H  0.584365  -3.31709   -1.24648   -0.38923    -0.163054    0.0909734
H  1.02391    0.748561   2.37096    0.0634176   0.056551   -0.0151657
H  2.33939    2.76941    2.73175    0.225357   -0.254768    0.0546057
36
Energy=-232.908045544 Properties=species:S:1:pos:R:3:forces:R:3
C -0.386352  3.08341    4.64076    0.696709    0.923494    0.164947  
N  0.827607  3.01476    3.84933    0.232642   -0.0759905   0.683515  
C  1.96187   3.89636    4.10966   -0.720753   -0.511219    0.873315  
C  0.815025  2.32814    2.6698    -0.428244   -0.0900363  -1.16641   
C -0.254815  2.46432    1.76117    0.852837   -0.260405   -0.252882  
C -0.261593  1.79043    0.55939   -0.0139163  -0.304891   -0.440594  
C  0.778066  0.915045   0.179062   0.331761   -1.58102     1.44231   
C  0.795854 -0.149878  -0.834786  -0.0303022   1.19199    -0.764298  
C  1.54452  -1.26502   -0.998608  -0.0192902   1.23175     1.09307   
C  1.6799   -2.05363   -2.19669   -0.263905   -1.07916    -0.0689066 
C  1.78266  -1.53496   -3.48661   -0.312713    0.660146    0.57559   
C  1.87528  -2.35735   -4.57081   -0.25104    -0.610819   -1.32609   
C  1.84517  -3.74188   -4.42958    0.192623    0.339958    0.79547   
N  1.90226  -4.60717   -5.56695   -0.28349    -0.431872   -0.730589  
O  2.90949  -5.27167   -5.73768   -0.494992    0.295327    0.175889  
O  0.912379 -4.63189   -6.28658    0.679625    0.0878776   0.343318  
C  1.78693  -4.2914    -3.14888    0.0750353  -0.333042   -0.252142  
C  1.71416  -3.45948   -2.05716    0.178994    0.403868    0.408964  
C  1.81934   0.794011   1.10485    0.458208    0.240442    0.509903  
C  1.86911   1.50115    2.28987    0.108492   -0.513087    0.00235085
H -1.19749   3.47545    4.05367   -0.673705   -0.181917   -0.297046  
H -0.185775  3.86533    5.36052   -0.104023    0.0448919   0.617298  
H -0.684895  2.16173    5.17719    0.417934    0.259956   -0.567857  
H  1.83115   4.91408    3.70032   -0.00845333 -0.367712   -0.0581672 
H  2.04737   3.97184    5.20369    0.240673    0.135828   -0.24854   
H  2.85286   3.41779    3.71578    0.0558943   0.258454   -0.0656179 
H -1.02245   3.17718    1.97545   -0.374132    0.0303585   0.0369042 
H -1.11581   1.96355   -0.0752291 -0.0423443  -0.180318   -0.297738  
H  0.161743  0.16861   -1.62748   -0.534115   -0.231031   -1.00273   
H  2.12233  -1.60577   -0.137824  -0.0944018  -0.121238   -0.254658  
H  1.75572  -0.462643  -3.61489    0.0798849   0.00572443 -0.0546458 
H  1.9087   -1.98247   -5.59571    0.082813    0.148293    0.393345  
H  1.7726   -5.37381   -3.05586    0.0461352   0.215519    0.139703  
H  1.69966  -3.85552   -1.04114   -0.112941   -0.0578524  -0.387869  
H  2.61979   0.0985907  0.873349  -0.050795    0.223758    0.158915  
H  2.64918   1.27523    3.00857    0.0832951   0.233986   -0.178034  
36
Energy=-232.871092474 Properties=species:S:1:pos:R:3:forces:R:3
C  5.23473  -0.150828   4.22537  -0.174822  -0.653248   0.539702  
N  4.10004  -0.951018   3.80453  -0.272297   0.400909   0.35558   
C  3.83609  -2.25902    4.39613   0.073057   0.587485  -0.399668  
C  3.44225  -0.607346   2.65906  -0.0315007  0.0561705 -1.08779   
C  4.1507   -0.22659    1.50069  -0.798953  -0.305632   0.0938601 
C  3.49194   0.0998708  0.335393 -0.46146    0.402918  -0.509149  
C  2.084     0.0958422  0.237765 -1.05774    0.243876   1.37674   
C  1.12137   0.646819  -0.726457  0.51537   -0.696233  -1.2788    
C -0.125841  0.21599   -1.02601   0.804101   0.0796697  1.85681   
C -1.00318   0.593295  -2.11006   0.243976   0.133118  -1.51278   
C -1.54399   1.86176   -2.31497   0.380639  -0.110669   0.800475  
C -2.25349   2.15073   -3.44346  -0.964797   0.560854  -0.922028  
C -2.48361   1.18311   -4.41738   0.44473   -0.225195   0.384405  
N -3.26682   1.47193   -5.57871  -0.290966  -0.143388  -0.41555   
O -3.08359   2.53613   -6.1436   -0.165386  -0.301691   0.310835  
O -4.06326   0.61363   -5.93556   0.490004   0.460363   0.126063  
C -1.91885  -0.0827547 -4.26185  -0.445465  -0.141018  -0.201257  
C -1.18727  -0.364377  -3.13281   0.247357  -0.0664455  0.579683  
C  1.41004  -0.276696   1.40523   0.0648501 -0.537476   0.675445  
C  2.05367  -0.657781   2.56597  -0.394369   0.33787    0.132233  
H  6.14515  -0.623878   3.9034    0.827304   0.0492729 -0.537917  
H  5.25466  -0.255808   5.3016    0.011272   0.401905   0.557602  
H  5.22461   0.925263   3.964    -0.387126  -0.866871  -0.124417  
H  2.94397  -2.27382    5.04751   0.407105   0.104746  -0.101216  
H  3.67506  -2.97034    3.57271   0.0077814  0.0517222  0.288135  
H  4.7328   -2.5408     4.93886  -0.122575  -0.209214   0.219112  
H  5.21824  -0.28694    1.50907   0.327619   0.206347   0.00289953
H  4.11618   0.369008  -0.501439 -0.140712   0.0736604 -0.30695   
H  1.59549   1.34759   -1.37145   0.119505   0.555009  -0.790387  
H -0.61132  -0.44067   -0.302114  0.169851  -0.371453  -0.383976  
H -1.41657   2.6074    -1.54372   0.0377416  0.0722607 -0.0509546 
H -2.72938   3.11908   -3.61052   0.302236  -0.164715   0.202442  
H -2.10124  -0.823798  -5.0352    0.144774   0.077516   0.180741  
H -0.705689 -1.33309   -2.99494  -0.247592   0.233663  -0.162617  
H  0.325111 -0.252595   1.38905   0.247642  -0.0202233  0.249522  
H  1.46954  -0.826861   3.46391   0.0888484 -0.275863  -0.146832  
36
Energy=-232.987177446 Properties=species:S:1:pos:R:3:forces:R:3
C  6.65295   1.89382    0.491055 -0.269973   -0.000471117 -0.282536  
N  5.62309   2.13819   -0.499654  0.0970476   0.669708    -0.00160538
C  5.68038   3.3193    -1.35606   0.500852   -0.165255     0.680035  
C  4.43585   1.46849   -0.429813 -0.999076   -0.29736      0.7679    
C  3.79422   1.25417    0.807556 -0.247489   -0.0666114   -0.838107  
C  2.58482   0.598113   0.880983 -0.540101   -0.221281    -0.142526  
C  1.93336   0.0860487 -0.261478  1.32334     0.719578    -0.554267  
C  0.710702 -0.670651  -0.3751   -1.72068     0.338006     1.85414   
C -0.413471 -0.322184   0.2925    1.68592     0.426168     0.59092   
C -1.6354   -1.06255    0.522057 -1.37089    -0.429893    -1.41501   
C -1.98529  -1.84848    1.61904   1.09664     0.506568    -0.0460786 
C -3.16709  -2.52878    1.64941  -1.14796    -0.884549     0.248175  
C -4.05297  -2.48228    0.576646  0.483478    0.548449    -0.284822  
N -5.27462  -3.22608    0.575754 -0.466484   -0.407598     0.468484  
O -5.52003  -3.92162   -0.394399  0.0597522   0.463066     0.309149  
O -5.98145  -3.13109    1.57059   0.410328   -0.128421    -0.558845  
C -3.75136  -1.67037   -0.516688 -0.340403   -0.323188    -0.199606  
C -2.56872  -0.970175  -0.535033  0.300185    0.206967     0.147872  
C  2.59888   0.306055  -1.47171   0.173242   -0.0175804   -0.240831  
C  3.78454   1.0069    -1.5709    0.190695   -0.515006    -0.217646  
H  7.47612   2.55911    0.301079  0.189428    0.563782     0.189364  
H  7.05669   0.913854   0.275796  0.0410447  -0.611654     0.243824  
H  6.33828   1.93364    1.55208   0.0738139   0.17405     -0.557957  
H  4.69189   3.74519   -1.60485   0.425488   -0.497212     0.159642  
H  6.25401   4.07693   -0.802115 -0.159763    0.0329673   -0.321111  
H  6.23131   3.03845   -2.24804  -0.00488447  0.318202    -0.450774  
H  4.21446   1.6947     1.68658   0.137243   -0.100212     0.344506  
H  2.16489   0.489196   1.868    -0.318932   -0.152803     0.01976   
H  0.719858 -1.57426   -0.936609  0.123066   -0.494878    -0.357028  
H -0.413287  0.647887   0.792384  0.175605   -0.133786     0.128938  
H -1.28425  -1.93429    2.43648  -0.0291865  -0.0259167    0.0583585 
H -3.44761  -3.1895     2.47211   0.253025    0.329187    -0.075961  
H -4.4574   -1.63899   -1.34192   0.182081    0.0984628    0.103566  
H -2.31693  -0.30193   -1.35929  -0.186858   -0.33242      0.143365  
H  2.15572  -0.107877  -2.37181   0.0696901   0.114288     0.0254989 
H  4.29943   1.0435    -2.52464  -0.189302    0.296646     0.0612124 
36
Energy=-233.011481431 Properties=species:S:1:pos:R:3:forces:R:3
C  3.07999   1.16927    5.45601   -0.632466   -0.58032    -0.282663   
N  2.28122   1.82869    4.44287    0.246313    0.934504    1.4572     
C  1.40328   2.91334    4.8707     0.721453    0.165627   -0.550026   
C  2.10345   1.28576    3.2033    -0.4424     -0.886664   -0.508226   
C  1.8555   -0.0931698  3.04278   -0.15147     0.7869     -0.490617   
C  1.65343  -0.642219   1.79531    0.00842042 -0.0917692  -0.846785   
C  1.70481   0.128496   0.614133   0.449958    1.14811     1.35744    
C  1.64173  -0.194106  -0.801382  -1.73341    -1.59847    -0.689499   
C  0.475673 -0.367987  -1.46544    0.458126    1.06207     1.02715    
C  0.279773 -0.853662  -2.80845   -0.122337   -0.928931   -0.562738   
C  1.12999  -0.570105  -3.87625    0.196098    0.411626    0.602802   
C  0.940433 -1.14431   -5.09885    0.00266299 -0.271511   -1.44069    
C -0.122327 -2.01321   -5.32977   -0.129843    0.033986    0.73119    
N -0.359677 -2.58734   -6.61806    0.350732   -0.104744   -0.666139   
O -1.48105  -2.49702   -7.08665    0.400907   -0.179139    0.328028   
O  0.596112 -3.11064   -7.17571   -0.541023    0.345157    0.250357   
C -0.964522 -2.35049   -4.27029   -0.300269    0.0110199  -0.324822   
C -0.758313 -1.78555   -3.03434    0.109174    0.379824    0.569382   
C  1.96178   1.48987    0.805484  -0.00902506  0.282544    0.133139   
C  2.11451   2.06709    2.05059    0.53816     0.0994507  -0.141301   
H  4.06453   1.60013    5.49261    0.463793    0.625524    0.339615   
H  3.25185   0.159067   5.11011   -0.0273501  -0.456093    0.188787   
H  2.61596   1.13668    6.461      0.137063    0.157976   -0.590151   
H  1.74488   3.39212    5.80584   -0.108321   -0.442982   -0.486118   
H  1.40457   3.67124    4.07351   -0.181766   -0.0432901   0.337308   
H  0.402416  2.50586    4.97198   -0.370766    0.186664    0.273787   
H  1.73018  -0.697086   3.91624    0.10952    -0.320689    0.190121   
H  1.46107  -1.70278    1.77076   -0.0709308  -0.13659    -0.317668   
H  2.55473  -0.451954  -1.28287    0.639248   -0.187076   -0.270232   
H -0.433249 -0.0199243 -0.971844   0.0839164  -0.489786    0.102991   
H  1.92829   0.14181   -3.72479    0.0446867  -0.0309982  -0.0590674  
H  1.5595   -0.905939  -5.96603    0.0139964   0.00545837  0.400796   
H -1.78416  -3.03645   -4.46555    0.146309    0.104838    0.179325   
H -1.37819  -2.0518    -2.17748    0.0611592   0.0256693  -0.375486   
H  2.05268   2.11354   -0.0780873 -0.0438211   0.0271147   0.133755   
H  2.4207    3.10522    2.11865   -0.316501   -0.0450074  -0.000936023
36
Energy=-233.15029869 Properties=species:S:1:pos:R:3:forces:R:3
C -5.8277    3.24301    1.07269   -0.0796005  0.00860321 -0.266527 
N -5.67008   1.95097    0.432989  -2.2308     1.45379     0.249794 
C -6.82621   1.24362   -0.0240738  0.101946  -0.667058   -0.279897 
C -4.4488    1.40716    0.201349   2.26722   -1.25975    -0.715129 
C -3.81141   0.608304   1.17756    0.28276   -0.140593   -1.06727  
C -2.5693    0.0235848  0.956128  -0.632747   0.702917   -0.567916 
C -1.90479   0.21408   -0.26079   -1.05995    0.873049    0.0138994
C -0.602503 -0.284226  -0.522055   0.69385   -0.459538    0.0819307
C  0.187933 -0.959804   0.326611   0.258883   0.178762    0.314231 
C  1.55601  -1.37742    0.061487  -0.48063    0.172365    0.782777 
C  2.02086  -1.63653   -1.21779    0.0158081 -0.200678   -0.807776 
C  3.3309   -1.99116   -1.45147   -0.232171  -0.191269   -0.81585  
C  4.22812  -2.07483   -0.405727  -0.469267   0.127888    0.869429 
N  5.57305  -2.41848   -0.658963   1.02092    0.245608   -0.197855 
O  5.90985  -2.53629   -1.8189    -0.157887  -0.168808   -0.602663 
O  6.37631  -2.52283    0.248193  -0.461687  -0.0224694   0.5425   
C  3.78353  -1.80828    0.89224   -0.47248    0.384605    0.552252 
C  2.44589  -1.49002    1.146      0.805402  -0.137229   -0.330285 
C -2.54231   1.01128   -1.2437     0.0137115 -0.17074     0.0260318
C -3.80342   1.54843   -1.06209    0.318192   0.170268    1.39188  
H -5.06437   3.9452     0.75333    0.269864   0.0983372  -0.302415 
H -5.65628   3.05203    2.10874   -0.193894   0.429217    1.23295  
H -6.80675   3.75754    0.910372   0.653357  -0.876201    0.011114 
H -7.77272   1.73911    0.18471    0.298171   0.105929    0.139407 
H -6.7285    1.0995    -1.09224   -0.308965  -0.0620165  -0.699846 
H -6.84398   0.227123   0.398206  -0.168302   0.0960075   0.21077  
H -4.32765   0.322525   2.06232   -0.328382   0.299168    0.603304 
H -2.10972  -0.533638   1.73744    0.114819  -0.370407    0.324217 
H -0.207048 -0.0589287 -1.48269    0.163583   0.0952524  -0.753149 
H -0.148488 -1.06369    1.34749    0.0884972 -0.259258    0.0723207
H  1.3471   -1.61227   -2.07231    0.0792979  0.0959206   0.301282 
H  3.66194  -2.22422   -2.46379   -0.038942   0.0935389   0.312175 
H  4.51142  -1.77451    1.69664   -0.121423  -0.244828   -0.0939175
H  2.1003   -1.29323    2.16539    0.22575   -0.0850169  -0.498817 
H -2.00219   1.21431   -2.16783   -0.175133  -0.131247    0.150497 
H -4.23642   2.22991   -1.77609   -0.0597695 -0.184124   -0.183443 
36
Energy=-232.773013887 Properties=species:S:1:pos:R:3:forces:R:3
C -5.58542  -1.87201    3.02578    0.410141    0.135584    0.0621392 
N -4.41183  -1.15287    3.48433   -1.70221    -0.356996    0.189223  
C -4.24049  -0.80865    4.86219    0.610003   -0.195189    0.24624   
C -3.41907  -0.82713    2.61874    2.37523     0.809683   -1.61298   
C -3.45593   0.384782   1.89258    1.01072    -0.485447    0.275625  
C -2.44094   0.750203   1.01508   -0.218185   -1.0081      0.551187  
C -1.33608  -0.0872704  0.823542  -1.6639     -0.556431    0.530203  
C -0.37767   0.189055  -0.190472   1.113       0.406305   -1.09041   
C -0.497796  0.859142  -1.34718   -1.20767    -0.61525     0.357055  
C  0.477612  1.02593   -2.41981    0.671315   -0.742154    0.10811   
C  1.21615   2.19452   -2.51316   -0.107013    0.673794    0.00193763
C  2.2359    2.33251   -3.42838    0.169043    0.773618    0.0387205 
C  2.56524   1.28792   -4.2686    -0.28019    -0.416868    0.914873  
N  3.65906   1.42398   -5.15103    0.517545    0.354156   -1.25048   
O  3.56102   0.842482  -6.2117    -0.143886   -0.65117    -0.324822  
O  4.5991    2.15869   -4.91531   -0.412969    0.00767134  0.792936  
C  1.83989   0.0961236 -4.18539   -0.312912   -0.34586     0.166447  
C  0.774498 -0.0395028 -3.29013    0.546936    0.315387   -0.161645  
C -1.29349  -1.30158    1.55273    0.312149    0.356794   -0.106309  
C -2.26381  -1.65005    2.47412   -1.05328     0.69797    -0.864026  
H -6.18772  -1.27652    2.34729   -0.0811493   0.322019   -0.367895  
H -6.15823  -1.9961     3.91783   -0.614305   -0.555646    0.43169   
H -5.41733  -2.84988    2.51087    0.32195     0.55381     0.557993  
H -5.15168  -0.500304   5.37174   -0.117418    0.0743692  -0.199332  
H -3.83158  -1.67813    5.36027    0.0820273  -0.457611    0.782087  
H -3.47311  -0.0281369  4.97972   -0.402589   -0.0106112  -0.258071  
H -4.20058   1.11543    2.09908   -0.74607     0.0893516   0.0138734 
H -2.53421   1.65194    0.458008   0.0788675   0.509094   -0.199454  
H  0.576236 -0.219521   0.0399295  0.924256   -0.28179     0.0345402 
H -1.49122   1.14879   -1.65601   -0.277868    0.376052    0.115475  
H  0.977492  3.05692   -1.89343    0.00624609 -0.35276     0.0332294 
H  2.77787   3.27543   -3.50498   -0.0720584  -0.307832    0.0376483 
H  2.1663   -0.75567   -4.77355   -0.177754    0.192295   -0.0782628 
H  0.202458 -0.97075   -3.2367     0.342241    0.442217    0.00135285
H -0.467626 -1.98571    1.36065   -0.108744    0.191359    0.115938  
H -2.27044  -2.61675    2.95072    0.208504    0.0581857   0.155162  
36
Energy=-232.589888706 Properties=species:S:1:pos:R:3:forces:R:3
C -6.57504    1.60001    0.530127  0.101173    0.107077    0.537829  
N -5.71978    1.01408    1.54507  -2.47277     1.21955    -0.0581032 
C -6.23145    0.735009   2.8513    0.471521   -0.130535    0.504572  
C -4.42753    0.697688   1.27883   2.76084    -0.754433   -0.169329  
C -3.4003     1.65851    1.41674   0.141576   -1.18093     0.287593  
C -2.06639    1.35309    1.16939  -0.883607   -0.705681   -0.242029  
C -1.69856    0.0632502  0.769677 -2.02903     1.11819    -1.0892    
C -0.395527  -0.185051   0.21358   1.3524     -0.494517    0.0398996 
C  0.290505   0.213758  -0.86889  -1.6155     -0.97227    -0.310677  
C  1.54662   -0.413351  -1.2952    0.462141    1.06575     1.2383    
C  1.81335   -0.989402  -2.52678  -0.547849   -0.179324   -0.456065  
C  3.08613   -1.37796   -2.8812   -0.180108   -0.575532   -0.546268  
C  4.14286   -1.17841   -2.01569  -0.41217     0.560639    0.957807  
N  5.45046   -1.55206   -2.39218   1.04233     0.00964919 -0.697616  
O  5.55379   -2.35899   -3.29271  -0.272544   -0.449626   -0.310234  
O  6.42964   -1.03946   -1.88474  -0.453487    0.248561    0.604282  
C  3.89869   -0.590107  -0.771613 -0.284975    0.450141    0.468822  
C  2.6039    -0.231792  -0.384198  0.924951   -0.368348   -0.481516  
C -2.72516   -0.90409    0.633969  0.53531     0.0389892   0.181094  
C -4.04709   -0.632709   0.935243  0.129528    1.46239    -0.312545  
H -7.61104    1.32878    0.705772 -0.161778   -0.106251    0.209297  
H -6.28029    1.11925   -0.376101  0.129315    0.0851204  -1.0155    
H -6.56187    2.71269    0.423315  0.376898   -0.537666    0.178055  
H -7.2438     1.09421    3.02763   0.168638    0.10005    -0.266286  
H -6.20451   -0.337204   2.99595  -0.277494   -0.635728    0.261546  
H -5.55907    1.1416     3.62233  -0.180797    0.23221     0.00904156
H -3.60538    2.61051    1.84409  -0.424725    0.605028   -0.113868  
H -1.33404    2.12131    1.24455   0.443632    0.322131    0.0796314 
H  0.0827362 -0.872328   0.868462  0.903613   -0.826751    0.347542  
H -0.239059   0.792987  -1.61066   0.0966054   0.266127   -0.108236  
H  1.01079   -1.19442   -3.2329    0.0797515   0.267498    0.205069  
H  3.26244   -1.86127   -3.84246  -0.00573986  0.182674    0.273103  
H  4.7434    -0.341414  -0.137077 -0.103911   -0.250734   -0.0122626 
H  2.41636    0.218156   0.595435  0.141532   -0.196307   -0.526441  
H -2.4527    -1.89155    0.262937 -0.0342529   0.19361     0.134905  
H -4.83051   -1.34602    0.737384  0.0789727  -0.170737    0.197786  
36
Energy=-232.584531282 Properties=species:S:1:pos:R:3:forces:R:3
C -4.56529  -0.325763  -4.78103   0.249256   0.41784   -0.187833 
N -3.61037   0.606604  -4.21286  -1.49691    0.0906059 -2.21257  
C -3.39291   1.87225   -4.8429    0.583045   0.219388  -0.0128328
C -2.93926   0.335557  -3.06523   1.52172   -0.265544   2.33634  
C -1.72349  -0.38476   -3.08651  -0.410679   0.823111   0.89633  
C -1.00712  -0.657418  -1.92624  -0.674765   0.25211    0.920175 
C -1.47925  -0.218525  -0.683975 -2.13575    1.1165    -0.0230927
C -1.13037  -0.420827   0.721806  2.36048   -0.697587  -0.280179 
C -0.466225  0.425236   1.52462   0.0518633  0.0656286 -0.558219 
C  0.257046  0.0593923  2.73267  -0.191704   0.700495  -0.17374  
C -0.102146 -1.02726    3.51365  -0.437301  -0.520869   0.315865 
C  0.619965 -1.38295    4.63106  -0.556311  -0.505822   0.394902 
C  1.74623  -0.669968   4.98993   0.279625   0.813752  -0.916298 
N  2.50523  -1.0536     6.11603   0.586645  -0.759771   0.885449 
O  1.89396  -1.53671    7.04646  -0.569239  -0.0997589  0.239112 
O  3.71835  -0.968854   6.13007  -0.0755368  0.556203  -0.647979 
C  2.13286   0.424292   4.21111   0.15142    0.208725  -0.743361 
C  1.38243   0.820563   3.0999    0.287036  -0.412426   0.548425 
C -2.69599   0.507415  -0.658804 -0.102873   0.316948  -0.680069 
C -3.38778   0.839284  -1.80911   0.292523  -1.19008   -0.738902 
H -5.58218  -0.0175403 -4.56041  -0.483458   0.242739   0.0479371
H -4.40032  -1.24076   -4.25679   0.0526007 -0.88879    0.0173703
H -4.52275  -0.47756   -5.88772   0.463276   0.196077   0.766915 
H -4.20873   2.21193   -5.47853  -0.0736454 -0.260881   0.0962872
H -3.21298   2.60941   -4.0712   -0.128603   0.433461   0.253487 
H -2.46095   1.84184   -5.42807  -0.07261    0.0516105 -0.328122 
H -1.25381  -0.623944  -4.01018  -0.104966  -0.384973  -0.582565 
H -0.119393 -1.24079   -1.98772   0.56606   -0.207389   0.0230454
H -1.15659  -1.4446     1.00669  -0.198214  -0.830623   0.382916 
H -0.310962  1.43313    1.16936   0.0503482  0.161745   0.021666 
H -0.997681 -1.60406    3.28988   0.253922   0.180245  -0.100973 
H  0.294964 -2.22099    5.24811   0.1553     0.219342  -0.163094 
H  3.07284   0.918423   4.43538  -0.248203   0.0690753  0.120856 
H  1.68303   1.68486    2.49996  -0.120877  -0.425013   0.332297 
H -3.09982   0.796823   0.3108    0.104472   0.0594353 -0.29174  
H -4.35799   1.30719   -1.77084   0.072047   0.254494   0.0422016
36
Energy=-233.100515676 Properties=species:S:1:pos:R:3:forces:R:3
C  4.00565  -1.14064    1.98997    0.0195054   0.58127   -0.16895  
N  3.27697   0.113463   1.98536    0.644495   -0.300657  -0.160484 
C  3.81952   1.32648    2.51879    1.47794    -0.463238   0.142044 
C  2.05807   0.221887   1.39931   -2.55309     0.44254   -1.43833  
C  0.875903 -0.052525   2.12359   -0.0662803   0.685852  -0.865903 
C -0.385408  0.0709112  1.55121    1.09315    -0.019798  -0.371548 
C -0.520703  0.476984   0.218705   1.23825    -0.754615   0.454789 
C -1.78558   0.459535  -0.429548  -0.577106    0.337494  -0.376037 
C -2.89008  -0.249924  -0.149929   0.202933   -0.221696  -0.192585 
C -4.11606  -0.209575  -0.932572   0.293459   -0.672175   0.906044 
C -4.36248   0.725608  -1.92478   -0.00501558  0.740642  -0.396173 
C -5.52455   0.704745  -2.6635     0.261777    0.776847  -0.294736 
C -6.47225  -0.275023  -2.4455     0.23461    -0.555065   0.784844 
N -7.64976  -0.298756  -3.22266   -0.573505   -0.354034  -0.822809 
O -7.72237   0.480329  -4.1503     0.152961    0.586858  -0.240661 
O -8.52477  -1.11659   -3.01159    0.21446    -0.223681   0.638604 
C -6.24042  -1.23459   -1.45609    0.459122   -0.491686   0.460798 
C -5.08421  -1.19694   -0.670779  -0.667264    0.0223657 -0.717024 
C  0.662106  0.756813  -0.509804  -0.282539    0.265018   0.0407012
C  1.9194    0.698133   0.0626365 -0.563089   -1.06875    0.784142 
H  3.39381  -1.97154    1.65385   -0.353162    0.212854  -0.161974 
H  4.21486  -1.31036    3.02278    0.763572   -0.508003   0.808953 
H  4.9383   -1.17631    1.37472   -0.46274     0.419999   0.368249 
H  3.19959   2.21914    2.45691   -0.214308   -0.478452  -0.26808  
H  4.04836   1.12395    3.55701    0.0639746   0.264446   0.735507 
H  4.79451   1.5243     2.04745   -0.0317808   0.328053  -0.128169 
H  0.914158 -0.233656   3.17083    0.308448   -0.469213   0.492775 
H -1.24416  -0.188794   2.12326   -0.457437    0.0453084  0.292511 
H -1.82653   1.11778   -1.26321   -0.0683224   0.49482   -0.671004 
H -2.81072  -1.0234     0.599473  -0.272343    0.0549514  0.194725 
H -3.66037   1.53507   -2.11597   -0.113752   -0.302493   0.0638231
H -5.7091    1.47368   -3.41408    0.0278561  -0.273879   0.182232 
H -6.93704  -2.06099   -1.35706   -0.0467755   0.25995    0.12543  
H -4.91263  -1.94388    0.110215  -0.125252    0.342875  -0.424062 
H  0.565724  1.01233   -1.5645     0.0128473   0.0358588  0.243702 
H  2.81486   0.819658  -0.524813  -0.0356011   0.259431  -0.0213471
36
Energy=-232.717941503 Properties=species:S:1:pos:R:3:forces:R:3
C -2.83602   -0.342768   -5.51011   0.021845    0.332244   0.164914   
N -3.01388    0.676102   -4.49251   0.25933    -0.254609  -0.609      
C -3.67215    1.9263     -4.72408  -0.850856   -0.550301  -1.09626    
C -2.58788    0.45831    -3.22287   0.837473   -0.249062   2.97626    
C -1.26548    0.772366   -2.83552  -0.883717   -0.0873281  0.811156   
C -0.811411   0.577234   -1.53571  -0.935647   -0.260765  -0.0607007  
C -1.66665    0.0549048  -0.558734 -1.31617    -0.0162506 -1.32422    
C -1.34847   -0.228032    0.79893   1.64985     0.220775   1.16106    
C -0.351995   0.357587    1.48121   0.414258   -0.0976973 -0.955887   
C  0.201836  -0.00782788  2.77907  -0.0288836  -0.660543   0.172607   
C -0.413995   0.417495    3.9451   -0.281193    0.491935   0.306521   
C  0.0209022  0.00175665  5.18388  -0.415278    0.41433    0.529203   
C  1.07912   -0.877987    5.29264  -0.537072   -0.30813   -0.891817   
N  1.46687   -1.34844     6.56618   0.730045    0.120486   1.22597    
O  2.66103   -1.46935     6.74542   0.618942   -0.296338  -0.290567   
O  0.669267  -1.52744     7.46664  -0.555437    0.151192  -0.698578   
C  1.70937   -1.32782     4.12909   0.0715393  -0.0797229 -0.49401    
C  1.3041    -0.878291    2.86868  -0.11351    -0.0274882  0.607816   
C -2.99456   -0.257686   -0.942174  0.0997019   0.0574157 -0.153452   
C -3.47859   -0.012294   -2.21395   1.32069    -0.350815  -0.567809   
H -1.94576   -0.163007   -6.10413   0.538676    0.0836185 -0.180926   
H -3.6726    -0.18889    -6.15486  -0.679803   -0.489052  -0.719201   
H -2.77201   -1.40685    -5.17358  -0.339502    1.0692     0.26611    
H -3.29897    2.78858    -4.17438   0.267734   -0.378325   0.162592   
H -3.58121    2.11512    -5.78586   0.104294    0.452364  -0.372711   
H -4.75343    1.81917    -4.54726  -0.137334    0.24768    0.281119   
H -0.617893   1.2933     -3.49903   0.325459   -0.084413  -0.666152   
H  0.205152   0.787842   -1.30247   0.499355    0.185791   0.172593   
H -1.86001   -1.02956     1.27416  -0.648471   -0.345697   0.296466   
H  0.264438   1.06956     0.952751 -0.00945887  0.347869  -0.0862789  
H -1.23353    1.13317     3.91474   0.129282   -0.270153  -0.195455   
H -0.459105   0.379569    6.08695   0.116155   -0.18606   -0.225678   
H  2.4716    -2.09604     4.21202   0.0387865   0.270407   0.000370019
H  1.80812   -1.22476     1.96136  -0.272484    0.115686   0.469896   
H -3.64535   -0.722602   -0.202385  0.0981509   0.232344  -0.140802   
H -4.4583    -0.341415   -2.51982  -0.136743    0.199415   0.12485    
36
Energy=-232.295322093 Properties=species:S:1:pos:R:3:forces:R:3
C -6.17625     0.785265  2.47507    0.180459    -0.370916    0.144042 
N -5.50275    -0.478217  2.23974   -0.349859     0.575014   -0.250194 
C -6.07261    -1.75479   2.54935   -1.32269      0.622463    0.610279 
C -4.28993    -0.50437   1.63203    2.78981     -0.343623   -1.33054  
C -3.09807    -0.382517  2.3817    -0.0783628   -0.694014   -1.00011  
C -1.84306    -0.426608  1.78441   -0.974943     0.0525428  -0.608852 
C -1.72416    -0.595386  0.400161  -1.77883      1.66289     0.866146 
C -0.473034   -0.340315 -0.258875   1.60751     -0.0997472  -0.996614 
C  0.346684    0.713173 -0.399062  -1.81266      0.181025    0.360862 
C  1.54624     0.842723 -1.21987    0.0088735   -0.730252   -0.757459 
C  2.79937     0.684404 -0.650348   0.251235     0.16352     0.526691 
C  3.94352     0.668816 -1.41666    0.615903     0.0527892   0.401646 
C  3.86523     0.788609 -2.78966   -1.11154      0.250106    0.285122 
N  5.05514     0.746178 -3.54725    0.966798    -0.308735   -1.52837  
O  5.73422    -0.257503 -3.48214   -0.0162632   -0.293817    0.632799 
O  5.33798     1.65504  -4.30423   -0.573343     0.334883    0.334388 
C  2.6106      0.939659 -3.38675   -0.366479     0.0681362  -0.0643494
C  1.4464      1.00057  -2.61481    0.586379    -0.268888    0.0463261
C -2.91679    -0.721818 -0.354626   0.518186    -0.219097    0.0283313
C -4.16905    -0.741555  0.231358   0.509499     0.821113    1.12098  
H -6.18342     1.03989   3.52999    0.130074     0.107691    0.526746 
H -7.18661     0.575829  2.20202   -1.0624       0.44277    -0.346291 
H -5.78994     1.68915   1.94274   -0.0225591   -1.21358     0.0513737
H -5.65065    -2.62378   2.04757    0.216934     0.489516   -0.212214 
H -5.97992    -1.88276   3.62001    0.08225     -0.553387    0.649727 
H -7.15665    -1.71418   2.36196    0.0252946   -0.206321   -0.22308  
H -3.12615    -0.386956  3.4448    -0.29133      0.386657    0.566632 
H -0.975791   -0.286713  2.38477    0.502232    -0.00683986  0.243905 
H -0.190269   -1.2458   -0.738567   0.753775    -0.764459   -0.68391  
H -0.00335443  1.66983  -0.0406614 -0.0253729    0.203432    0.48488  
H  2.91722     0.614794  0.429474  -0.226732    -0.113967   -0.250269 
H  4.91976     0.578365 -0.939716  -0.272164    -0.0359558  -0.14957  
H  2.54361     0.930459 -4.47001    0.00582508   0.248803    0.160507 
H  0.467517    1.13026  -3.08626    0.503318    -0.130202    0.210994 
H -2.8321     -0.790349 -1.43865    0.000520777 -0.0494999   0.2271   
H -5.07041    -0.742068 -0.359621   0.0306475   -0.260055   -0.0776519
36
Energy=-232.533150219 Properties=species:S:1:pos:R:3:forces:R:3
C  3.21908    1.20949  -3.2572   -0.0748831  0.28035     0.24082  
N  2.15386    2.11825  -2.87661   0.939787  -0.276097   -0.0403944
C  2.08342    3.45977  -3.36897  -0.398133  -0.145469   -0.550931 
C  1.16442    1.7031   -2.04622  -2.31425   -0.568922    1.922    
C  1.30478    1.79824  -0.643129 -1.13643    0.18965    -0.562911 
C  0.29724    1.39834   0.2279   -0.132749  -0.191194   -1.04839  
C -0.904159   0.881243 -0.270109  2.07004   -1.23982    -1.34068  
C -1.80749    0.141789  0.5807   -1.1851     0.0885099   0.711689 
C -1.8681    -1.07253   1.14919   0.48173    0.475065   -0.901848 
C -2.99149   -1.58358   1.91943   0.53066   -0.505089   -0.291307 
C -3.92978   -0.759555  2.51973  -0.170437   0.603868    0.30882  
C -5.00392   -1.27339   3.21167  -0.272501   0.588152    0.513542 
C -5.18553   -2.63869   3.30428   0.886862  -0.502181   -0.958976 
N -6.30661   -3.16775   3.97875  -1.39703   -0.154141    0.683619 
O -6.52321   -2.73107   5.09012   0.262327   0.366181    0.390625 
O -7.0589    -3.96598   3.45346   0.730663  -0.113764   -0.53101  
C -4.25661   -3.48904   2.69811   0.291238  -0.127991   -0.620914 
C -3.13907   -2.97879   2.03048  -0.699891  -0.0109018   0.321686 
C -1.05034    0.787797 -1.67651  -0.233311   0.11724     0.40957  
C -0.0830727  1.23783  -2.55616   1.10501   -0.22028     0.96633  
H  4.16875    1.51134  -2.82737   0.410205   0.145039    0.323374 
H  3.29785    1.35604  -4.31151   0.363345  -0.450792   -1.07679  
H  3.09692    0.127349 -3.00485  -0.538488   1.09181    -0.143014 
H  2.91995    4.09864  -3.09143   0.191726  -0.00582207  0.19995  
H  2.03142    3.39092  -4.44779   0.216403   0.341053   -0.734569 
H  1.13975    3.94164  -3.07032   0.394322  -0.289789    0.241461 
H  2.13725    2.30457  -0.216966  0.734515  -0.0326615   0.0234304
H  0.466215   1.44854   1.27723  -0.0121256  0.0381923   0.562316 
H -2.63474    0.792374  0.73022  -1.12241    0.366959    0.53166  
H -1.10411   -1.78771   0.8827    0.182051  -0.102175    0.233071 
H -3.81635    0.322802  2.50013   0.0244134 -0.300861   -0.136702 
H -5.70806   -0.602725  3.7047    0.156189  -0.213191   -0.161703 
H -4.45652   -4.55575   2.68476   0.146835   0.129743    0.192249 
H -2.40865   -3.649     1.56722  -0.396388   0.297894    0.251002 
H -1.95737    0.328292 -2.06781   0.163536   0.143568    0.100357 
H -0.16422    1.07451  -3.61844  -0.197726   0.187868   -0.0274353
36
Energy=-232.799699509 Properties=species:S:1:pos:R:3:forces:R:3
C -6.90941   1.02639   -0.759543     0.0784316   0.503252   0.380513 
N -5.84076   1.56888    0.0578576   -2.10376     0.550923  -0.138437 
C -6.07882   2.61053    1.01033     -0.802071    0.646915  -0.611508 
C -4.57966   1.07163    0.000757512  2.80232    -0.894697   0.0668235
C -3.65368   1.54554   -0.956001     0.193748   -0.565941   1.10805  
C -2.34992   1.06628   -1.02136      0.0144861  -0.752211   0.820302 
C -1.9118    0.083951  -0.125899    -1.99279    -0.227638   1.11199  
C -0.675397 -0.643514   0.0334861    1.80542     0.920907  -1.14766  
C  0.487145 -0.0849031  0.404806    -0.148377    0.214034  -0.39265  
C  1.80486  -0.679498   0.242285    -0.118702    0.64782    0.36864  
C  2.00578  -2.05032    0.226153    -0.134851   -0.782623   0.183304 
C  3.25566  -2.59416    0.0297785   -0.38576    -0.74329    0.241428 
C  4.34714  -1.77587   -0.181565    -0.688692    0.234921  -0.139565 
N  5.60115  -2.36945   -0.444        1.24811     0.111792   0.514853 
O  6.49539  -1.62124   -0.780547     0.283908    0.517016  -0.421298 
O  5.80654  -3.55011   -0.236866    -0.815949   -0.118342  -0.0708374
C  4.16627  -0.389966  -0.179072    -0.337608    0.594299  -0.258748 
C  2.90971   0.173593   0.0626293    0.609229   -0.543483  -0.173608 
C -2.8361   -0.391091   0.837462    -0.371515    0.277593  -0.111547 
C -4.11598   0.118902   0.954727    -0.180597    0.233102  -1.41772  
H -7.76051   0.756568  -0.142644    -0.285145   -0.0122654  0.290642 
H -6.51425   0.116671  -1.15388      0.0879773  -0.550521  -0.672437 
H -7.31261   1.68054   -1.57142      0.619475   -0.151783   0.406513 
H -6.02535   2.33119    2.06108      0.00962233 -0.298821   0.113885 
H -5.36771   3.40305    0.816613     0.433481    0.402512   0.224988 
H -7.06326   3.0558     0.799378     0.138632   -0.258305   0.232777 
H -3.89111   2.38132   -1.56926     -0.465204    0.188194  -0.525819 
H -1.70239   1.42222   -1.78698      0.453371    0.230225  -0.315065 
H -0.63535  -1.61768   -0.390014    -0.230623   -0.814431  -0.0383608
H  0.471077  0.954371   0.697761     0.0718139   0.103308   0.115775 
H  1.18336  -2.73749    0.416339     0.100731    0.287138  -0.103484 
H  3.39178  -3.67556    0.0570822    0.0144918   0.312615  -0.067551 
H  5.00399   0.246196  -0.446542    -0.0514996  -0.101721   0.265692 
H  2.77546   1.25947    0.0747394    0.118703   -0.548192  -0.0190002
H -2.51987  -1.19966    1.49563     -0.0610471   0.274584  -0.0579186
H -4.83881  -0.315266   1.62608      0.0902366   0.113115   0.237042 
36
Energy=-231.926240903 Properties=species:S:1:pos:R:3:forces:R:3
C -6.2886     0.0611127 -2.7537    0.201939   -0.151065   -0.188732  
N -4.93372    0.429889  -3.11949  -1.08574    -0.983858   -0.421922  
C -4.64248    1.09591   -4.35151   0.281659    0.430498    0.114574  
C -3.90286    0.171153  -2.2761    2.50416    -0.392042    1.53224   
C -3.23039   -1.07146   -2.30929   0.652627    1.11774     0.430827  
C -2.1585    -1.3529    -1.4693    0.0285473   0.713301    0.804846  
C -1.70893   -0.396493  -0.551733 -1.32872     2.56344     1.35049   
C -0.86636   -0.397048   0.663138  1.64041    -1.82017    -1.10569   
C -0.0122426  0.49988    1.18028  -0.566786    0.348538   -1.55657   
C  1.15967    0.275532   2.02005   0.0853899  -0.875061    0.29076   
C  1.06388    0.402963   3.3964   -0.193306    0.419062    0.364659  
C  2.11241    0.0736638  4.22628   0.0254195   0.203258    0.778079  
C  3.28979   -0.419409   3.70068  -0.88426    -0.431148   -1.14061   
N  4.33874   -0.815185   4.55857   1.27429    -0.0791647   1.39157   
O  5.30371   -0.0797949  4.58684   0.267144    0.317526   -0.451323  
O  4.25591   -1.78099    5.29301  -0.741053    0.0204194  -0.577873  
C  3.40535   -0.565441   2.31548  -0.14837     0.00580437 -0.335357  
C  2.36315   -0.193257   1.46094  -0.00220247 -0.122302    0.526129  
C -2.37809    0.852163  -0.517998 -0.502034    0.248202   -0.901807  
C -3.4049     1.16925   -1.38808  -0.505894   -1.2367     -0.0755128 
H -6.73567   -0.582903  -3.50411  -0.0707419  -0.369671   -0.339255  
H -6.8134     0.989724  -2.79273  -1.04999     0.652811    0.395342  
H -6.44464   -0.453533  -1.7737    0.739332    0.676584   -0.71911   
H -5.2572     0.784432  -5.19417  -0.0872492  -0.226266    0.115653  
H -4.7812     2.15594   -4.18299  -0.239741    0.796358   -0.337427  
H -3.57892    0.987928  -4.61435  -0.330544   -0.325573    0.0928218 
H -3.4425    -1.77984   -3.07362  -0.517913   -0.403971   -0.248689  
H -1.71207   -2.31823   -1.50089   0.35947    -0.507453   -0.0408864 
H -0.741699  -1.41242    0.951972  0.304557   -0.895251    0.818622  
H -0.0389659  1.50304    0.781373 -0.0545247   0.34766    -0.0894326 
H  0.16792    0.81383    3.85814   0.0950018  -0.22226    -0.261023  
H  2.02299    0.21704    5.30338   0.0013344  -0.114947   -0.286691  
H  4.29067   -1.04784    1.91358  -0.0584896   0.278986   -0.00584396
H  2.46279   -0.298985   0.376412 -0.0535455  -0.00839214  0.552086  
H -2.07316    1.57651    0.236525 -0.186626   -0.140681   -0.354748  
H -3.96791    2.08309   -1.2899    0.146448    0.165788   -0.120189  
36
Energy=-233.266882009 Properties=species:S:1:pos:R:3:forces:R:3
C  3.77925    2.94084    0.067888  -0.323853    0.934425   0.140563 
N  3.45926    1.58421   -0.159244   1.63155     0.198177  -1.8856   
C  4.53312    0.672938   0.105416   0.0900434  -0.322155   1.036    
C  2.18862    1.13443    0.0514568 -2.17294    -0.673325  -0.127989 
C  1.28509    1.15732   -1.04934    0.632328   -0.350129   1.28885  
C  0.0147252  0.670421  -0.929925  -0.862968    0.0152158 -0.63882  
C -0.486062   0.162424   0.283345  -0.439911    0.0334468 -0.639203 
C -1.82868   -0.367068   0.458134  -0.714697    0.370562  -1.27741  
C -2.82942   -0.404172  -0.488705   1.68295    -0.365135   1.27057  
C -4.1339    -0.966396  -0.307512  -0.0710641   0.51777   -0.682696 
C -4.71055   -1.26782    0.931744  -0.31669    -0.0938647 -0.9395   
C -5.99608   -1.74785    0.946838  -0.389468   -0.16043    0.833323 
C -6.7686    -1.87645   -0.207682  -0.27189    -0.0384187  0.918511 
N -8.12237   -2.32773   -0.132937  -0.775327   -0.556569  -0.814624 
O -8.56408   -2.75832    0.917508   0.397076    0.285078   0.0855194
O -8.788     -2.32276   -1.17244    0.697535    0.229693   0.666595 
C -6.2124    -1.5275    -1.40958    0.143913   -0.363092  -1.52058  
C -4.90809   -1.11723   -1.48034   -0.00912874  0.0294682  0.833832 
C  0.389249   0.199748   1.35806   -0.479369   -0.368677   1.42197  
C  1.69282    0.620861   1.26564    0.182062    0.644681  -0.532229 
H  4.02261    3.06548    1.10428    0.163524    0.434627   1.1612   
H  2.89568    3.53293   -0.145216  -0.0183657   0.309016  -0.14796  
H  4.64544    3.33792   -0.468126  -0.201161   -0.395563  -0.463386 
H  5.55538    1.09148   -0.0876916 -1.16284    -0.334351  -0.019357 
H  4.42222    0.431911   1.17199    0.817036   -0.412959   0.198667 
H  4.32713   -0.235603  -0.457502   0.424593   -0.0635412 -0.132792 
H  1.64742    1.47346   -1.99426    0.223095    0.407666  -0.50436  
H -0.614944   0.726222  -1.83355    0.226885   -0.215207   0.627036 
H -2.05277   -0.747655   1.43276    0.0194334  -0.0727704  0.395106 
H -2.58588   -0.118295  -1.49054    0.0152677   0.256502  -0.299966 
H -4.16517   -1.09538    1.82744    0.177394   -0.0729527  0.456281 
H -6.43487   -2.02409    1.89758   -0.134362    0.0273817 -0.0571728
H -6.72972   -1.68907   -2.35317   -0.253411    0.163294   0.360464 
H -4.51351   -0.886592  -2.44401    0.372363    0.125975  -0.266762 
H -0.0134518 -0.0747603  2.36013    0.426089    0.0531181 -0.786662 
H  2.27148    0.696246   2.16901    0.274319   -0.176958   0.0425704
36
Energy=-231.282823853 Properties=species:S:1:pos:R:3:forces:R:3
C  1.46521    4.94457  -0.703297  0.757229   0.10151    0.110928 
N  0.190188   4.59518  -1.20102  -1.14568    1.31025    0.179448 
C -0.22595    5.1927   -2.43681   0.720166   0.724446  -0.173986 
C -0.276866   3.33129  -0.987309 -1.28099   -2.27348    1.06736  
C -1.05554    3.10018   0.182693  0.525537  -0.0570595 -1.67329  
C -1.60469    1.87534   0.434424 -0.594561  -1.09746    0.868466 
C -1.40195    0.770522 -0.413597  1.05402    0.0183533  0.881839 
C -1.72243   -0.658    -0.209401 -0.744329  -1.69607    2.17069  
C -1.4027    -1.52721   0.811187  1.77091    1.27396    1.599    
C -1.60033   -2.94623   1.31285  -2.60972    1.45228   -3.55269  
C -1.53707   -3.65694   2.51703   0.106845   1.09394   -1.28803  
C -2.21163   -4.84912   2.60014  -0.322153  -0.780377   0.47111  
C -3.00999   -5.33961   1.56656   0.30563    0.269994   0.60674  
N -3.74908   -6.55625   1.69474  -0.0125127 -2.07802    0.313916 
O -4.6782    -6.61453   2.48043   0.358645   0.532891  -0.269603 
O -3.36164   -7.5424    1.06146  -0.226673   1.3618     0.246908 
C -3.10795   -4.6092    0.412187 -0.0339222 -0.489534  -1.64008  
C -2.39115   -3.4531    0.256743 -0.109856  -1.41834    0.863483 
C -0.595373   0.999846 -1.51787   0.247079  -1.04949   -0.855413 
C -0.0771427  2.2294   -1.84158   0.258467   0.733402   0.688702 
H  1.79325    5.81015  -1.24371   0.472683   0.5161    -0.270284 
H  2.15737    4.1352   -0.90947   0.592296  -0.239755   0.236531 
H  1.52133    5.2387    0.34818  -0.373559  -0.398885   0.17861  
H -1.27975    5.57586  -2.45095   0.842671  -0.578381   0.13021  
H  0.478896   6.03119  -2.52681  -0.672921   0.193549  -0.602529 
H -0.0104867  4.49711  -3.24581  -0.463385   0.0922027 -0.523228 
H -1.28184    3.92422   0.810255  0.0566462  0.477304   0.447099 
H -2.19413    1.78752   1.36232   0.227661  -0.267924  -0.581766 
H -2.44644   -0.980787 -0.928128 -0.156401  -0.319566  -0.635684 
H -0.755811  -1.17619   1.58773   0.695313   1.51265    0.250502 
H -1.00239   -3.2557    3.3432    0.345051   0.0836837  0.469954 
H -2.13313   -5.42631   3.51307  -0.0592371  0.0230284 -0.0105743
H -3.64026   -4.97985  -0.461514 -0.248551  -0.0866534  0.386933 
H -2.47865   -2.93786  -0.672997  0.0784443  0.125247  -0.175957 
H -0.310263   0.119838 -2.13914  -0.314963   0.760145   0.354585 
H  0.607548   2.29457  -2.66835  -0.0458698  0.174255  -0.269892 
36
Energy=-232.064367508 Properties=species:S:1:pos:R:3:forces:R:3
C -6.92339  -0.607226   0.0191153 -0.217688  -0.162855  -0.843568  
N -6.01681  -0.256575   1.04371   -0.429116   1.29178    1.60565   
C -6.42576  -0.587399   2.37875   -0.892308   0.0805615  0.202618  
C -4.67079  -0.321856   0.831143   2.41352    0.409201  -0.875909  
C -4.01474   0.852634   0.363364  -0.262245  -1.36651    0.717339  
C -2.66137   0.880426   0.182323   0.832655   0.640595  -0.485535  
C -1.84878  -0.247329   0.40311   -0.0550811  0.572466  -0.698009  
C -0.416347 -0.314046   0.146248   1.82914    1.48225   -1.24436   
C  0.323947  0.516064  -0.667535  -1.11199    2.03653    0.101138  
C  1.72209   0.851842  -1.12509   -0.430236  -3.66918    2.38645   
C  2.55003   1.9646    -0.936901  -0.790808  -0.99107   -0.262976  
C  3.90678   1.78533   -1.03852    0.605993   0.574043  -0.145178  
C  4.49064   0.535617  -1.24721    0.303425   0.906635   0.256159  
N  5.91193   0.393875  -1.28976    0.912292  -0.919919  -0.369537  
O  6.62131   1.37962   -1.38475   -0.507158   0.0887258  0.179875  
O  6.37427  -0.750623  -1.29125   -0.647334   0.814735   0.124241  
C  3.67298  -0.555464  -1.37626   -0.0842729 -1.41867   -1.0411    
C  2.31156  -0.411339  -1.35868    0.967112   0.676985  -0.163809  
C -2.51174  -1.39719    0.804191   0.86902   -1.22555    0.208568  
C -3.8598   -1.45061    1.05922   -0.602909   0.507716  -0.504245  
H -6.68367  -1.5916    -0.330758   0.109305  -1.03102   -0.636242  
H -6.77206   0.0883729 -0.799361  -0.225914   0.143098  -0.303537  
H -7.98212  -0.66021    0.286602   0.286663   0.510309   0.375132  
H -5.77757  -0.196635   3.20619   -0.422754  -0.42649   -1.06529   
H -7.41576  -0.111989   2.42191    0.0749407 -0.117035   0.704235  
H -6.57863  -1.66411    2.42431    0.0792648 -0.382811   0.731811  
H -4.58561   1.73856    0.247859  -0.433651   0.455242  -0.247195  
H -2.23818   1.832     -0.180372   0.0474495 -0.625977   0.299604  
H  0.108459 -1.06605    0.697626   0.198774  -0.471521   0.138439  
H -0.177582  1.33177   -1.14482   -1.57875    0.40781   -0.0785049 
H  2.12511   2.90771   -0.693103  -0.151032   0.53499    0.0882981 
H  4.55254   2.64871   -0.936944   0.0676666 -0.0824577  0.057111  
H  4.06073  -1.54013   -1.62959    0.28048    0.233971   0.347079  
H  1.71938  -1.28798   -1.49423   -0.387222  -0.171376   0.00612884
H -1.91915  -2.33893    0.864534  -0.483005   0.739408   0.144242  
H -4.30093  -2.40572    1.28236   -0.164227  -0.0446209  0.290879  
36
Energy=-232.485735435 Properties=species:S:1:pos:R:3:forces:R:3
C -6.77964    0.928863   0.0612106 -0.558978   0.428062   -0.187291 
N -6.14561   -0.328898  -0.0490949  0.0909373 -1.24315     1.19301  
C -6.79497   -1.32808   -0.848465  -0.990262   0.189477    0.148617 
C -4.78253   -0.371666  -0.0863808  2.81629   -0.0387509   0.576556 
C -4.0891    -0.526946   1.148     -0.445293  -0.206425   -1.70006  
C -2.72817   -0.635345   1.18419    1.46844    0.0507288   0.61093  
C -1.93551   -0.558435   0.0237357 -0.213661   1.43381     0.0327608
C -0.468448  -0.423409  -0.157566   1.13264    0.487633    1.67971  
C  0.435093   0.545215   0.22288   -2.49175   -1.99871    -0.570206 
C  1.86107    0.406872   0.179368   0.352577   0.872964    0.234308 
C  2.59438   -0.409328  -0.689666  -0.136062   0.74238     0.925902 
C  3.96287   -0.396311  -0.588173   0.929523  -0.319699   -0.45648  
C  4.64789    0.44514    0.288719  -0.389174  -0.31083    -0.47882  
N  6.07566    0.482964   0.345871   1.9312    -1.14074     0.0734096
O  6.69249    1.17018   -0.448615  -0.72133    0.0140597   0.283648 
O  6.64374   -0.262595   1.14904   -1.0011     0.805567   -0.540749 
C  3.92189    1.27908    1.09689    0.122536   0.438613    1.30162  
C  2.55327    1.2438     1.08384   -0.154679  -0.553194   -0.842663 
C -2.62358   -0.351054  -1.16207    0.608233   0.108291   -1.15663  
C -3.99282   -0.300646  -1.25048   -0.662904   0.326898    0.708281 
H -7.82882    0.74087    0.174139  -0.834569  -0.0282226  -0.0133378
H -6.63246    1.47899   -0.862024  -0.0204499  0.73327    -0.31997  
H -6.51649    1.54825    0.922826   0.589121  -0.353413   -0.124164 
H -6.32733   -2.34729   -0.843567  -0.17691    1.25895     0.0806511
H -7.78599   -1.36822   -0.374919  -0.103205  -0.609407   -0.391449 
H -6.92778   -0.920782  -1.84908   -0.0547548 -0.507217   -0.643683 
H -4.65693   -0.652698   2.03447   -0.36953    0.129126    0.527684 
H -2.27574   -0.754962   2.18275    0.0615013  0.023106   -0.666191 
H -0.0783724 -1.35268   -0.517089   0.455424  -0.347985   -0.442412 
H  0.0562139  1.43772    0.675203  -0.150443   0.319203    0.16233  
H  2.09127   -0.993234  -1.42136   -0.147979  -0.389795   -0.288599 
H  4.53611   -1.05648   -1.22717    0.057081   0.065844   -0.0170926
H  4.39143    1.89229    1.86344    0.168995  -0.00671394 -0.378361 
H  2.03518    1.8914     1.75448   -0.403973   0.150379    0.174759 
H -2.02177   -0.158253  -2.07985   -0.532903  -0.305868    0.658284 
H -4.43554   -0.0502004 -2.19805   -0.224589  -0.21825    -0.154302 
36
Energy=-231.835134538 Properties=species:S:1:pos:R:3:forces:R:3
C -0.876884   -5.41244  -1.84315  -0.69534    -0.461667   0.846148 
N -0.189819   -4.26233  -2.2901    1.36322    -1.15855   -1.24738  
C  0.173915   -4.32273  -3.67623   0.344452    0.818669  -0.229206 
C -0.505085   -3.03112  -1.79416  -0.356269    2.07082    1.39608  
C  0.218556   -2.56763  -0.658305 -0.779708   -0.0725061 -1.4541   
C -0.00144615 -1.32296  -0.141055  0.119257    0.798943   0.995254 
C -0.973482   -0.450593 -0.665458 -0.19259    -0.545482   0.872334 
C -1.38939     0.833621 -0.101803  0.342911    1.47634    2.46841  
C -1.4382      1.21028   1.223     1.808      -1.49587    0.56039  
C -1.62313     2.38506   2.14675  -1.19752     0.912093  -3.93103  
C -0.720326    3.11845   2.92536  -0.924147   -0.85097   -0.812994 
C -1.0563      4.40487   3.26516   0.108569    0.755597   0.571129 
C -2.21735     5.0288    2.80808   0.736293   -0.472532   0.67924  
N -2.50752     6.37963   3.17446  -0.129434    2.12423   -0.543362 
O -3.26858     6.63871   4.08966   0.432077   -0.771591  -0.323103 
O -2.00417     7.25927   2.46981  -0.193902   -1.05309    0.586046 
C -3.0677      4.31946   2.00221  -1.67115     0.0295541  0.112911 
C -2.81062     3.00879   1.70122   0.570226    0.56228    0.735452 
C -1.70667    -0.940347 -1.73557  -1.00376     0.902191  -0.546686 
C -1.47433    -2.15818  -2.32554   0.305645   -0.779226   0.483367 
H -1.91506    -5.31064  -2.08954  -1.25022    -0.122051  -0.0469608
H -0.787873   -5.44632  -0.7626   -0.020959   -0.303292   0.289856 
H -0.582064   -6.36919  -2.28243   0.591035    0.39915    0.0389526
H -0.660322   -4.25561  -4.42259   0.495016   -0.220779   0.470918 
H  0.850782   -3.46466  -3.7926   -0.154901   -0.152969  -0.570755 
H  0.771852   -5.22633  -3.77986  -0.201919   -0.0803038 -0.455166 
H  1.00191    -3.1718   -0.276939  0.333077   -0.495632   0.317308 
H  0.605265   -1.04664   0.737397 -0.432305    0.163489  -0.511989 
H -1.58429     1.58426  -0.839034 -0.336856    0.343688  -0.339092 
H -1.14845     0.492639  1.96175   0.382156   -1.60054   -0.117418 
H  0.207671    2.68649   3.21114   0.476678   -0.16509    0.222054 
H -0.383624    4.96482   3.9029   -0.00701243  0.0260155 -0.0478033
H -4.03035     4.71736   1.68745   0.327442    0.294878  -0.0382261
H -3.51991     2.49197   1.09512  -0.0805943  -0.347937  -0.245535 
H -2.56748    -0.329528 -2.09275   0.770644   -0.448103   0.12243  
H -2.14857    -2.4913   -3.09433   0.121904   -0.0797621 -0.307465 
36
Energy=-231.679419802 Properties=species:S:1:pos:R:3:forces:R:3
C -0.242634  -1.31742   5.42128   0.777328    0.245715    0.518014 
N -0.90377   -2.12322   4.4669   -0.199403   -1.15805     0.540825 
C -1.99978   -2.90748   4.95672  -0.333731    0.316242    0.939146 
C -1.03608   -1.66694   3.18803   0.34469     0.568835   -2.81755  
C -0.0426573 -2.04778   2.24108  -1.68831     0.33315     0.754873 
C -0.138371  -1.67718   0.930098  0.407654    0.36594    -1.7885   
C -1.18777   -0.871483  0.450011  0.0809208   1.88175     0.864862 
C -1.45278   -0.12238  -0.822322  1.8731      0.481316   -2.16652  
C -1.06628    1.08497  -1.36295   1.26564    -2.02956     1.88323  
C -0.921885   1.67363  -2.70349  -2.72259    -1.18175    -0.383015 
C -0.196226   1.10062  -3.75431  -0.775245    0.702495    0.579106 
C -0.46157    1.52749  -5.03127   0.388623   -0.119723   -0.94237  
C -1.46747    2.44778  -5.32701   0.427289   -0.578238   -0.297651 
N -1.75592    2.82209  -6.67565   0.00258773  1.103      -1.01156  
O -1.46926    2.06418  -7.58523   0.018156   -0.146585    0.519384 
O -2.22596    3.94503  -6.87989   0.213517   -1.02498     0.62161  
C -2.20792    2.96194  -4.29596  -0.410232    1.54292     0.465899 
C -1.92643    2.62274  -2.99971   0.787771   -0.413247   -0.171848 
C -2.11493   -0.463986  1.39706  -0.946676    0.743105    0.031751 
C -2.09119   -0.865816  2.70974   0.818252   -0.2262      0.61324  
H  0.809482  -1.43438   5.25319   1.01673    -0.0270673   0.0949775
H -0.474587  -1.71793   6.40232   0.18091     0.271342    0.245102 
H -0.406553  -0.236708  5.39968  -0.597579    0.121843   -0.128241 
H -1.84251   -4.01658   4.9049   -0.0780705   0.927741   -0.200717 
H -2.06381   -2.58671   6.006    -0.628883   -0.765853   -0.0170159
H -2.91014   -2.5786    4.4589   -0.329669   -0.559338   -0.0464659
H  0.726975  -2.70683   2.55318   0.547896   -0.227392    0.253791 
H  0.674306  -2.0182    0.267234 -0.559869    0.311091    0.0924696
H -1.92526   -0.829038 -1.47221  -0.463369   -0.119389   -0.839786 
H -0.50593    1.75654  -0.746749  0.183625    0.251246    1.14637  
H  0.514769   0.336495 -3.55421   0.404444   -0.315782    0.05245  
H  0.124798   1.12085  -5.84586  -0.104599    0.00943373 -0.0790298
H -2.9439     3.74842  -4.45049  -0.0149268  -0.362684   -0.323364 
H -2.51242    3.07456  -2.23159  -0.140604   -0.0291521   0.484158 
H -2.88471    0.276278  1.07906   0.485652   -0.719909    0.307642 
H -2.80068   -0.430848  3.39095  -0.231038   -0.172268    0.204727 
36
Energy=-232.538988943 Properties=species:S:1:pos:R:3:forces:R:3
C -5.78772   2.39736    2.4698    -0.419914  -0.921257   0.501693 
N -4.90535   2.90016    1.48842   -1.26226    1.4707    -0.384607 
C -4.80371   4.33037    1.50277    0.910466   0.278833  -0.322564 
C -3.78744   2.19981    1.14052    1.63514   -1.61894   -0.836384 
C -3.88838   1.28545    0.0531423  0.542081   1.08908    1.02965  
C -2.79831   0.591628  -0.389055   0.366716  -0.944725  -0.664427 
C -1.53537   0.70429    0.221796  -0.512032  -0.779537   0.144497 
C -0.353104 -0.082688  -0.11251    0.241617  -1.9477    -1.70777  
C -0.310575 -1.33308   -0.690488  -1.26128    1.94848   -0.623664 
C  0.694205 -2.15881   -1.37055    1.50837    0.701676   2.0966   
C  1.527    -1.7025    -2.39884   -0.296256  -0.717584   0.888779 
C  2.65684  -2.42691   -2.68507    0.711381  -0.198495  -0.862237 
C  3.04232  -3.5482    -1.94999    0.0937981  0.30323   -0.356708 
N  4.23825  -4.27612   -2.23985    1.37014    0.215305  -1.30128  
O  4.9891   -4.60957   -1.34041   -0.800857   0.0190108  0.101174 
O  4.51802  -4.45399   -3.42886   -0.600882   0.202985   0.896612 
C  2.24782  -3.95457   -0.911092  -0.553074  -1.27162    0.566047 
C  1.07215  -3.30771   -0.63921   -0.104997   0.58361   -0.734219 
C -1.46913   1.55637    1.31364    1.29361    0.122619   0.677377 
C -2.52347   2.31985    1.75026   -0.862528  -0.284379  -0.0457904
H -5.29432   2.42246    3.42101    0.366301  -0.187293   1.17866  
H -5.99597   1.36144    2.22449   -0.315268  -0.239381   0.0718486
H -6.71853   2.94866    2.6277     0.128534   0.0814192 -0.700568 
H -4.67516   4.80986    2.50828   -0.20767   -0.353963  -0.649332 
H -3.92446   4.53378    0.875453  -0.163227   0.508624   0.266487 
H -5.67885   4.68913    0.964086  -0.132515   0.476061   0.331303 
H -4.80786   1.22282   -0.471004  -0.643759  -0.148405  -0.155837 
H -2.9679   -0.0924743 -1.23721    0.401552   0.358069   0.419721 
H  0.577155  0.418616   0.0556185  0.431539   0.117047   0.260682 
H -1.23753  -1.79874   -0.952463  -1.04639   -0.0706964  0.46407  
H  1.29205  -0.802449  -2.91279   -0.0960976  0.394737  -0.306255 
H  3.28417  -2.10521   -3.5071     0.0974499 -0.0591274  0.0500119
H  2.445    -4.87089   -0.358306   0.355231   0.27441   -0.06871  
H  0.474668 -3.68257    0.160813  -0.398212   0.0889321  0.300958 
H -0.520307  1.57236    1.89774   -0.719118   0.157197  -0.520853 
H -2.40436   2.88621    2.65671   -0.0575882  0.351088  -0.0049619
36
Energy=-231.6357432 Properties=species:S:1:pos:R:3:forces:R:3
C  2.33237   -1.12761      4.27549   0.45431    -0.549497   0.431787  
N  1.48794    5.55583e-05  4.16546  -0.956651    0.110909   1.01008   
C  2.01029    1.24271      4.65311   1.018      -0.215557  -0.16093   
C  0.645745   0.0800771    3.09517  -2.18449    -0.0315565 -1.8046    
C -0.673029  -0.4358       3.24798   1.36132     1.12835   -0.494629  
C -1.58968   -0.339589     2.24018  -1.54861    -0.215503  -1.08312   
C -1.27847    0.229162     0.990964  1.40226    -1.2192    -1.3186    
C -1.90786    0.324019    -0.380073 -1.81227    -1.23369   -0.543192  
C -1.84334   -0.320035    -1.59679   1.70536     2.20056    2.89595   
C -2.60195   -0.0398948   -2.81917  -1.27448    -1.04204    0.543905  
C -2.52292    0.86638     -3.88292  -0.0330736  -1.03565    1.25387   
C -3.49067    0.808964    -4.85421  -0.319852    0.153834  -0.960008  
C -4.49845   -0.155699    -4.86115   0.544328    0.954094   0.0895507 
N -5.46952   -0.183995    -5.9097   -0.842356   -0.856144  -1.8093    
O -6.58895    0.269096    -5.74996   0.800627    0.0139533  0.467563  
O -5.13463   -0.755121    -6.95148   0.0579054   0.642141   1.07573   
C -4.53463   -1.07174     -3.84368  -1.1752     -0.689992   0.509845  
C -3.63558   -1.00386     -2.81332   0.375099    0.71015   -0.831779  
C  0.0258468  0.675151     0.841238  0.808515    0.388719  -0.827229  
C  0.958818   0.655703     1.84839   0.127713   -0.606326   0.794497  
H  2.40262   -1.3573       5.32009   0.349942   -0.265395   0.906159  
H  3.32124   -0.85568      3.92215   0.666492   -0.295826  -0.318465  
H  2.00178   -2.06001      3.81008  -0.288333    0.548802  -0.361062  
H  1.8566     1.40815      5.75152  -0.0406657  -0.190795  -0.934205  
H  3.08406    1.16205      4.43293   0.334754    0.724306   0.464105  
H  1.61042    2.04615      4.03721  -0.129298    0.167527   0.427024  
H -0.961617  -0.81298      4.1959   -0.0794738  -0.401863   0.50313   
H -2.58642   -0.76389      2.44658   0.404068    0.298859  -0.384188  
H -2.71918    1.00306     -0.220013 -0.636712    0.709501  -0.649335  
H -1.09455   -1.07268     -1.72926   0.385546   -0.414175   0.0123537 
H -1.71322    1.55259     -3.93711   0.276655    0.493531   0.00215233
H -3.46164    1.53405     -5.65805  -0.00209213 -0.0527682 -0.0197958 
H -5.34519   -1.79079     -3.74345   0.140391    0.0592449 -0.382117  
H -3.72574   -1.7219      -2.02984   0.123258   -0.150036   0.395801  
H  0.341522   1.01298     -0.172616 -0.196459   -0.108478   0.911785  
H  1.96894    0.942359     1.6158    0.183478    0.27001    0.187264  
36
Energy=-231.158903131 Properties=species:S:1:pos:R:3:forces:R:3
C -5.61539  -3.71131   0.733682  -0.637377  -0.15647     0.95769  
N -4.33999  -3.85003   0.141011  -1.02068   -1.04998    -0.393116 
C -4.37696  -4.54728  -1.11091    0.534167   0.548898   -1.01603  
C -3.42603  -2.84636   0.277233   1.91617    1.65316     0.663351 
C -2.49797  -2.93511   1.35402   -0.784251   0.41479    -1.60784  
C -1.51819  -1.99833   1.52029    1.66225    1.23248     0.815281 
C -1.39393  -0.880322  0.674421  -1.02827    2.14493    -2.57219  
C -0.528151  0.358307  0.386738   1.69822   -0.380867    1.92032  
C -0.312872  1.42779  -0.455416  -0.637887  -3.96886     0.335511 
C  0.847033  2.32421  -0.527661  -0.941479   1.05329     1.51648  
C  2.11029   2.32194  -1.13042   -1.39433   -0.0669877   0.655195 
C  2.93161   3.39985  -0.914085   0.741939   0.536338   -0.434737 
C  2.53257   4.51985  -0.184294   0.384836  -0.311556   -0.550813 
N  3.3903    5.65237  -0.0293689  1.11907    0.773576    1.04408  
O  4.12292   5.98081  -0.945525  -0.441635  -0.408967   -0.0354266
O  3.41447   6.21969   1.06663   -0.540664  -0.641975   -0.96585  
C  1.27422   4.53466   0.356081  -0.608615   0.596448    1.29412  
C  0.449679  3.44887   0.23056    0.947057   0.0165361  -0.612628 
C -2.34026  -0.780953 -0.334123  -1.25716    0.168525   -1.04646  
C -3.30071  -1.73207  -0.575098  -0.602814  -0.408576    0.602135 
H -5.47611  -3.76058   1.79531   -0.105938  -0.108095    0.979259 
H -6.20695  -4.56849   0.430438  -0.256809   0.0446792   0.0786971
H -6.17212  -2.78446   0.57164    0.0332204  0.220939   -0.577837 
H -5.38177  -4.60379  -1.60556    0.88746    0.00265511  0.484194 
H -3.67642  -3.98947  -1.74814   -0.237776  -0.436385   -0.498881 
H -3.93661  -5.52405  -0.919141  -0.301963  -0.398755   -0.362088 
H -2.52165  -3.79618   1.97214   -0.14679   -0.400036    0.480764 
H -0.842858 -2.14742   2.37926   -0.133886   0.266069   -0.519135 
H  0.130209  0.243889  1.22246    1.57614    0.734967    0.279784 
H -1.0239    1.60645  -1.23467   -0.315314   0.114204   -0.532276 
H  2.39748   1.5146   -1.75904    0.284648  -0.468723   -0.170411 
H  3.92666   3.38703  -1.34124   -0.0238936  0.0954959  -0.0114892
H  0.936351  5.33671   1.00926    0.255202   0.145888   -0.353272 
H -0.508632  3.49885   0.696057  -0.3825    -0.188576    0.115163 
H -2.35002   0.153512 -0.941051  -0.129862  -1.10356     0.340885 
H -4.04534  -1.52908  -1.32406   -0.110487  -0.265493   -0.302428 
36
Energy=-230.966257912 Properties=species:S:1:pos:R:3:forces:R:3
C -3.28519   -0.462312   -5.47913  -0.540151   0.212906  -0.812262 
N -2.47854   -1.25259    -4.6294    0.478652  -0.97064    0.735979 
C -1.30585   -1.83474    -5.21676  -0.179205  -0.340178  -0.894124 
C -2.3313    -0.874519   -3.32686  -0.216022   0.457961   2.82984  
C -3.22335   -1.4345     -2.36806   1.40495    0.873954  -0.769679 
C -3.10098   -1.14784    -1.03839  -0.344258   0.183502   2.13383  
C -2.12599   -0.260232   -0.546037  3.03931    0.794264  -0.278519 
C -1.50364    0.189149    0.776652 -1.44797   -1.06927    1.97816  
C -0.310912   0.316984    1.45519  -0.440835  -2.60718   -2.2362   
C  0.0554549  0.338636    2.90087  -2.02819    2.4286    -0.806676 
C  0.8024    -0.374216    3.84589  -0.705045   0.665142  -1.22417  
C  0.897145   0.138669    5.11522   0.440187  -0.156236   0.660492 
C  0.344815   1.36755     5.47719   0.633898  -0.617995   0.28481  
N  0.519704   1.8859      6.79729  -0.649606   0.873964   0.940553 
O  1.03998    1.19807     7.65761   0.0762842 -0.118093  -0.527301 
O  0.0709946  3.0104      7.03772   0.409531  -0.880106  -0.532058 
C -0.338398   2.08256     4.52973  -1.21755    1.08458   -0.0190598
C -0.523488   1.57334     3.27236   0.52649   -0.329877   1.25071  
C -1.30272    0.318394   -1.49997   0.846691   0.899361  -0.866562 
C -1.35022    0.00935683 -2.8369   -0.882472   0.0420534 -0.604318 
H -4.1742    -1.0291     -5.67224  -0.890962  -0.396155  -0.484029 
H -2.75706   -0.332065   -6.41764  -0.0436974  0.403204  -0.310945 
H -3.6473     0.499474   -5.10616   0.587136   0.0158877  0.303071 
H -0.694209  -2.4979     -4.55071  -0.790199   0.882316  -0.440591 
H -1.74741   -2.42623    -6.03109   0.644144  -0.329308  -0.0425038
H -0.728217  -1.03253    -5.67234   0.830087  -0.0965704 -0.0799147
H -3.92855   -2.15578    -2.69446  -0.541259  -0.255101  -0.225083 
H -3.83332   -1.62732    -0.367627  0.564305   0.265794  -0.0769409
H -2.40795    0.330478    1.33091  -0.33793   -0.0577965  1.62088  
H  0.596874   0.275492    0.890474  0.509716  -0.427573  -0.755029 
H  1.3004    -1.26963     3.56361   0.153067  -0.56342   -0.0317898
H  1.43705   -0.427652    5.86391   0.0127155  0.0978562  0.0228422
H -0.867732   3.00203     4.77152   0.432915  -0.0339432  0.224471 
H -1.08914    2.15595     2.58088  -0.185674   0.0749324 -0.287168 
H -0.606291   1.11974    -1.16156  -0.382909  -0.825708  -0.419601 
H -0.731916   0.571081   -3.51424   0.233871  -0.181124  -0.261113 
36
Energy=-233.814498194 Properties=species:S:1:pos:R:3:forces:R:3
C -0.165012  -0.578229  5.47739  -0.414184  -0.750691   0.0791549  
N -0.6168     0.408519  4.54894  -0.571157   0.287119   0.386469   
C -1.43296    1.47748   5.07319   0.154916   0.516839  -0.229974   
C -0.147288   0.429828  3.25537  -0.0483234 -0.141962  -0.477623   
C -0.304786  -0.696368  2.41232   0.220424   0.388306   0.33641    
C  0.235011  -0.710398  1.14966  -0.348639   0.185042   0.0741947  
C  0.86355    0.420546  0.606827 -0.0831683 -0.639445  -0.108715   
C  1.43775    0.426999 -0.718671 -0.21145    0.185191   0.39739    
C  1.56897   -0.595711 -1.57935   0.238972  -0.238116   0.0975359  
C  2.22134   -0.52863  -2.86407   0.141524  -0.48893    0.00556205 
C  2.68301    0.66528  -3.43411  -0.268677  -0.192557  -0.280806   
C  3.25771    0.671517 -4.68341   0.0671976 -0.263708  -0.144384   
C  3.44716   -0.545991 -5.36337   0.0747281  0.660716   0.183657   
N  4.07916   -0.519439 -6.64282   0.0460676 -0.439269  -0.314757   
O  4.29882    0.572749 -7.1371    0.0652293 -0.184754  -0.0546061  
O  4.3597    -1.58991  -7.17659  -0.187036   0.644304   0.362328   
C  3.05026   -1.74363  -4.78966  -0.0858563 -0.155132   0.0684367  
C  2.44083   -1.73867  -3.55561   0.124923   0.682747  -0.179208   
C  0.917828   1.55376   1.41668   0.43306    0.389858  -0.453681   
C  0.453633   1.57116   2.70309  -0.089901   0.0923817  0.445768   
H  0.697062  -0.206466  6.01672   0.359475   0.0637995  0.359162   
H  0.121257  -1.47466   4.93456   0.177203  -0.0993572 -0.0509025  
H -0.929576  -0.896319  6.21207   0.104462   0.403499  -0.371743   
H -1.10875    1.86541   6.06185   0.0182414 -0.343444  -0.518863   
H -1.41463    2.30031   4.34723  -0.0526204 -0.0720094  0.288791   
H -2.47815    1.14768   5.15011   0.0965372 -0.0468909  0.1593     
H -0.890781  -1.53847   2.75286   0.195281  -0.0239687  0.125443   
H  0.0654073 -1.57511   0.53973   0.0693438 -0.232088  -0.181111   
H  1.80394    1.39343  -1.00347   0.131387   0.344914  -0.149938   
H  1.26644   -1.59353  -1.28675  -0.118751   0.0765956  0.000102269
H  2.50147    1.56954  -2.88778   0.133528   0.317477  -0.109475   
H  3.57273    1.58304  -5.17801  -0.016157  -0.0952118  0.17386    
H  3.20849   -2.65588  -5.33966   0.0435573 -0.113638  -0.00490377 
H  2.13804   -2.65696  -3.10719  -0.184313  -0.400956   0.153591   
H  1.39308    2.43964   1.00915  -0.0341702  0.004557   0.0889314  
H  0.605377   2.46878   3.30588  -0.181654  -0.321219  -0.155397   
36
Energy=-232.889029278 Properties=species:S:1:pos:R:3:forces:R:3
C  6.64741    1.13329   -1.29841    0.478725  -0.000959134 -0.028186  
N  5.47468    1.17908   -2.1126    -0.128688   0.372337    -0.510471  
C  5.62899    1.23055   -3.54742    0.0452677 -0.896317    -0.170672  
C  4.23191    1.03525   -1.53898   -0.714372   0.31438      0.373642  
C  3.80038    1.91996   -0.521661   0.143564  -0.457578    -0.537536  
C  2.5965     1.73004    0.111178  -0.584879   0.092345    -0.279801  
C  1.70318    0.7272    -0.295083   0.612943  -1.83126      0.598687  
C  0.560341   0.272713   0.527131  -0.824024   1.15695     -0.576083  
C -0.0630096 -0.889526   0.781227   1.59217   -0.779115    -0.450454  
C -1.32525   -1.18753    1.43789   -1.01849    1.88046      0.0405296 
C -1.58134   -1.96916    2.57234    0.392164  -0.0424395   -0.875005  
C -2.85873   -2.09428    3.06596   -0.597053   0.34428     -0.11335   
C -3.90598   -1.37108    2.46529    0.793234  -0.410175     0.480317  
N -5.21717   -1.49139    3.01613   -0.722843   0.0956952    0.632789  
O -6.13488   -1.70052    2.24184    0.274071   0.168054     0.164286  
O -5.35101   -1.3689     4.23129    0.288218  -0.227591    -0.946357  
C -3.66126   -0.546623   1.37837   -0.31396   -0.214514    -0.111596  
C -2.38724   -0.455931   0.865567  -0.139509  -0.467206     0.758285  
C  2.10357   -0.0688626 -1.36697   -0.39011   -0.495075     0.0694593 
C  3.32698    0.0518152 -1.96643    0.495306   0.100504    -0.407502  
H  6.60236    1.89432   -0.529606   0.114687   0.15592      0.313672  
H  7.50965    1.32494   -1.93089    0.11626    0.156359    -0.0120279 
H  6.83386    0.155057  -0.81488   -0.355934   0.155049    -0.139023  
H  6.06912    2.16722   -3.94988   -0.221498  -0.307478     0.539363  
H  6.28056    0.389525  -3.81675    0.120719   0.136345    -0.423757  
H  4.66442    1.05375   -4.04285    0.240477   0.238258     0.236035  
H  4.40823    2.77729   -0.268661   0.0910348 -0.189207     0.114672  
H  2.30175    2.44231    0.855678  -0.133422   0.0682353    0.427546  
H  0.0852515  1.189      0.816781  -0.65016    0.274991     0.938962  
H  0.367238  -1.82239    0.438531   0.601165  -0.0714246   -0.102911  
H -0.756638  -2.51537    2.98542    0.120877  -0.169547     0.302841  
H -3.10146   -2.73559    3.90534    0.183534   0.129081    -0.0602402 
H -4.48693   -0.0100862  0.942348  -0.0565374  0.111343    -0.0649937 
H -2.19201    0.180306   0.0330452  0.0705004  0.231422    -0.344659  
H  1.42098   -0.843718  -1.69922    0.100769   0.0114752    0.00744723
H  3.60482   -0.661352  -2.74508   -0.0242037  0.366398     0.156091  
36
Energy=-232.992642282 Properties=species:S:1:pos:R:3:forces:R:3
C  5.81218   2.01987   -2.59651     0.10001    0.35214    -0.192302 
N  5.74268   1.1954    -1.43215    -0.202033  -0.587984    0.555818 
C  6.91264   1.02915   -0.60183     0.348859   0.641997   -0.0648657
C  4.53291   0.684864  -1.01978    -0.72126   -0.584903    0.0642699
C  3.75863  -0.124096  -1.88577     0.491848   0.392784    0.450142 
C  2.51423  -0.566379  -1.50928     0.0809307 -0.364707    0.47127  
C  2.00911  -0.330114  -0.221726   -0.0708571  1.87778    -1.03159  
C  0.589961 -0.570365   0.0758437  -0.198572  -0.829243    0.848181 
C -0.509292  0.157848   0.331338    1.9724     0.414603    0.508442 
C -1.75406  -0.302761   0.906971   -1.2051    -0.450289   -0.655396 
C -1.87924  -1.03473    2.09527     0.241666  -0.0710114  -0.666698 
C -3.09639  -1.54501    2.48157    -0.532893   0.157075   -0.126775 
C -4.23943  -1.26641    1.7093      0.594272  -0.132708    0.501385 
N -5.4985   -1.77517    2.14861    -0.64629   -0.163962   -0.266303 
O -5.54202  -2.2831     3.25566    -0.117507   0.0872091  -0.244078 
O -6.46175  -1.68124    1.39174     0.715382  -0.00129645  0.520055 
C -4.14478  -0.494423   0.562089   -0.0894658  0.0132932  -0.0962642
C -2.91716  -0.0190626  0.160451    0.17531   -0.25017     0.76333  
C  2.8311    0.381432   0.650628   -0.873448   0.0303394   0.430417 
C  4.04237   0.895689   0.277787    0.700001   0.114684   -0.175752 
H  6.00673   1.41341   -3.47207     0.0837272 -0.0882366  -0.551968 
H  6.63097   2.72218   -2.46789     0.185058   0.123006   -0.0739414
H  4.91009   2.63284   -2.78625     0.185584  -0.516423    0.347329 
H  6.94305   0.120353   0.0355192  -0.453049   0.519982   -0.63245  
H  7.77807   1.0169    -1.27658    -0.0166818 -0.186275    0.203044 
H  7.02571   1.91334    0.0404576   0.19705   -0.0821111   0.262856 
H  4.16929  -0.429382  -2.83795    -0.0694304  0.256535   -0.0342426
H  1.97832  -1.19859   -2.18869    -0.385739  -0.0483649  -0.214571 
H  0.544791 -1.63483    0.194451   -0.83989   -0.77829     0.0700038
H -0.467715  1.23888    0.282099    0.141902   0.134413   -0.354546 
H -0.979287 -1.2369     2.64146     0.139204  -0.122319    0.273165 
H -3.21831  -2.16365    3.36314     0.107084   0.15433    -0.0784576
H -5.03964  -0.30343   -0.00577258 -0.0796092  0.0652038  -0.0653588
H -2.83893   0.579319  -0.718085    0.0556309  0.189268   -0.420319 
H  2.45919   0.565638   1.65286     0.0250773  0.0605816  -0.0432861
H  4.59379   1.51386    0.989061   -0.0391682 -0.326934   -0.280543 
36
Energy=-233.198498843 Properties=species:S:1:pos:R:3:forces:R:3
C -1.82106   -4.41897   -2.23839   -0.639495    -0.284053   0.0132826
N -0.887084  -4.25811   -1.1699     0.218466    -0.616905   0.941208 
C -0.342172  -5.4345    -0.533429   0.185318    -0.475903  -0.48123  
C -0.387003  -3.01512   -0.855104  -0.0464387    0.730842   0.268512 
C -1.25666   -1.95805   -0.494326   0.53093     -0.507259  -0.237179 
C -0.76956   -0.695488  -0.26073    0.514519     0.52748    0.263572 
C  0.607769  -0.427677  -0.26159    1.16134     -0.366551  -0.616196 
C  1.36769    0.840183  -0.230612  -1.72922      0.250454   0.990719 
C  2.30558    1.21445    0.654941  -0.52058     -0.343816   0.177029 
C  2.71445    2.57244    0.920781   0.790345     0.0825736  0.0108981
C  2.02094    3.69684    0.453582   0.419557    -0.142382  -0.174866 
C  2.50726    4.96417    0.673634   0.381208     0.159922   0.20175  
C  3.67675    5.13286    1.4381    -0.727062     0.0717858 -0.529587 
N  4.14596    6.45859    1.68186    0.0664152    0.612746  -0.215306 
O  4.7393     6.65893    2.72745   -0.00550736  -0.0534652 -0.232557 
O  3.92029    7.32217    0.83756    0.0439579   -0.664756   0.565824 
C  4.34394    4.03508    1.95842    0.0276896   -0.0134972  0.141242 
C  3.87304    2.76748    1.70194   -0.555699     0.426324  -0.276065 
C  1.4533    -1.50566   -0.518507   0.405631    -0.119211   0.11384  
C  0.99165   -2.75579   -0.826194  -0.144975    -0.702097  -0.131812 
H -1.44617   -3.94219   -3.13527    0.0649713    0.10295   -0.376301 
H -2.76175   -3.95198   -1.9605    -0.405904     0.196276  -0.131985 
H -2.06083   -5.47364   -2.47433    0.439753     0.472618   0.294936 
H -0.0651735 -5.33538    0.537318  -0.301528     0.36627   -0.722524 
H -1.10013   -6.22213   -0.631092   0.18398      0.0796389  0.252205 
H  0.539257  -5.77333   -1.09502    0.180044    -0.20333    0.221923 
H -2.3109    -2.15741   -0.362732   0.058416     0.0358048 -0.218734 
H -1.46422    0.0646713  0.0360868 -0.153275     0.393933  -0.0284338
H  0.916631   1.58696   -0.853557  -0.0710657    0.411856  -0.302458 
H  2.72646    0.488249   1.33925   -9.38602e-05 -0.147802  -0.11608  
H  1.14515    3.51929   -0.138508  -0.260084     0.241143  -0.0632589
H  2.0279     5.85183    0.277372  -0.0297456   -0.171985   0.069285 
H  5.2371     4.20138    2.53663    0.0770548   -0.0272637  0.0963707
H  4.37901    1.91973    2.10359    0.281471    -0.3613     0.100999 
H  2.52165   -1.31764   -0.514677  -0.0876425   -0.102754  -0.0498673
H  1.71092   -3.53093   -1.09806   -0.352746     0.141714   0.180843 
36
Energy=-233.031247374 Properties=species:S:1:pos:R:3:forces:R:3
C  2.83223    1.88556   -5.22991  -0.000478835 -0.115624  -0.385055  
N  2.81129    2.48243   -3.93236   0.0120554    0.568802   0.201602  
C  2.99533    3.90963   -3.81039  -0.713658     0.227302  -0.339159  
C  2.48354    1.72508   -2.83089   0.21799     -0.481743   0.710178  
C  3.22751    0.565506  -2.50566  -0.433953     0.597819  -0.114854  
C  2.8535    -0.238693  -1.4572   -0.17181     -0.0785586  0.717235  
C  1.79504    0.110399  -0.60481  -1.78566      0.202049   0.0329301 
C  1.06771   -0.733087   0.376723  1.76999     -0.163786   0.163285  
C  0.253751  -0.424016   1.39941   0.101046     0.701494  -1.18604   
C -0.157943  -1.27718    2.49239   0.536549    -0.785779   0.839853  
C -0.908837  -2.45418    2.37276   0.123759     0.633073  -0.00901896
C -1.20723   -3.21316    3.48001   0.0108001    0.050558   0.713833  
C -0.690914  -2.83869    4.7345   -0.410958    -0.233237  -0.870268  
N -0.985453  -3.6585     5.86511  -0.509901    -0.490485   0.554912  
O -0.0694222 -3.90708    6.62967  -0.250068     0.200966  -0.144085  
O -2.13334   -4.07474    6.00159   0.89305      0.31687   -0.296974  
C  0.102942  -1.70975    4.86221  -0.0135565   -0.0958197  0.134461  
C  0.365831  -0.93341    3.75654  -0.586626    -0.437267  -0.40957   
C  1.13995    1.30928   -0.88144  -0.283389     0.324624   0.102672  
C  1.44477    2.09103   -1.96153   0.0915127    0.418281  -0.348017  
H  3.73464    1.30145   -5.35933   0.305649    -0.320531  -0.292359  
H  2.82023    2.68035   -5.97042   0.112539     0.013697  -0.16043   
H  1.9607     1.242     -5.45744   0.231817     0.173981   0.45336   
H  4.0151     4.24892   -3.53111  -0.360409    -0.49157   -0.0955462 
H  2.73639    4.33561   -4.7881    0.201341     0.238274   0.23378   
H  2.27745    4.32025   -3.0871    0.324831    -0.0123133 -0.0433475 
H  4.12294    0.333277  -3.06491  -0.198283    -0.0736945 -0.123809  
H  3.46448   -1.0903    -1.23366   0.0419623   -0.438832   0.0780051 
H  1.50579   -1.71084    0.341107 -0.163359    -0.774571   0.242407  
H -0.146691   0.578039   1.49063   0.176632     0.19194    0.0421664 
H -1.29563   -2.69012    1.40125  -0.0966365   -0.262754  -0.195829  
H -1.83331   -4.09662    3.4324    0.108339     0.114301  -0.106797  
H  0.478826  -1.45181    5.83787   0.124799     0.0459165  0.0641109 
H  0.979792  -0.0669472  3.84765   0.213559     0.408224   0.0400046 
H  0.324488   1.59828   -0.227057  0.0688723    0.055005  -0.228896  
H  0.833868   2.97336   -2.16251   0.311657    -0.226612   0.0252576 
36
Energy=-232.941494039 Properties=species:S:1:pos:R:3:forces:R:3
C  6.09327   3.00389   -0.271928   0.189417  -0.0146032 -0.406586  
N  5.28897   2.61377    0.84217   -0.254825  -0.365825   0.379917  
C  5.50703   3.24264    2.12388   -0.0707944  0.790954  -0.278061  
C  4.23388   1.74797    0.664985  -0.391977  -0.752363   0.0617295 
C  4.44057   0.464117   0.10563   -0.134248   0.597711   0.331784  
C  3.38035  -0.370451  -0.149927  -0.395696  -0.287697   0.401692  
C  2.07231  -0.0339855  0.230332  -0.950862   1.38155   -1.33604   
C  0.850627 -0.701162  -0.277368   0.649208  -1.0389     1.18908   
C -0.440826 -0.366648  -0.432861   1.16428    0.952426   1.43506   
C -1.59218  -1.24179   -0.515226  -0.556211  -0.834048  -1.4643    
C -2.08586  -2.06643    0.504455   0.642368   0.181772  -0.440693  
C -3.09645  -2.96491    0.254456  -0.540027   0.0117132 -0.451384  
C -3.6871   -3.00347   -1.02234    0.328695   0.0509236  0.741668  
N -4.75899  -3.91797   -1.25006   -0.342653  -0.55036   -0.549645  
O -5.47572  -4.18738   -0.301809   0.208652   0.012451  -0.225576  
O -4.89724  -4.3865    -2.3774     0.132019   0.505592   0.775294  
C -3.25154  -2.15392   -2.0271    -0.0684981 -0.137128  -0.127522  
C -2.2138   -1.28392   -1.78109   -0.198433  -0.284233   0.798684  
C  1.90455   1.19163    0.872753  -0.531757   0.183984  -0.00552916
C  2.93134   2.07259    1.07335    0.396423   0.337041   0.264061  
H  7.11054   2.66083   -0.131441   0.520992  -0.0764996 -0.14444   
H  6.09423   4.08874   -0.329306   0.137098   0.36977   -0.0932107 
H  5.73367   2.64565   -1.25573   -0.0816885 -0.113809   0.753267  
H  5.94418   2.60116    2.91789   -0.21531    0.0271255 -0.635865  
H  6.18326   4.08707    1.93936   -0.0251596 -0.163094   0.281221  
H  4.56444   3.6683     2.49461    0.203135  -0.149749   0.138663  
H  5.44824   0.12249   -0.0851151 -0.0488811  0.171934  -0.189821  
H  3.59037  -1.34282   -0.548528  -0.0766841 -0.301396  -0.336347  
H  1.12769  -1.73528   -0.33234   -0.427837  -0.858274  -0.471668  
H -0.75247   0.663835  -0.315514   0.195008   0.304997  -0.15379   
H -1.59383  -2.01497    1.45544    0.0207787 -0.109665   0.315353  
H -3.46236  -3.65736    1.0037     0.079367   0.188354  -0.0166344 
H -3.72474  -2.21262   -2.99269   -0.0457171  0.0395023 -0.114641  
H -1.8779   -0.6247    -2.5483     0.200716   0.22896   -0.341566  
H  0.90065   1.46353    1.18094    0.107225   0.0565924 -0.0300546 
H  2.71014   3.0494     1.50812    0.181871  -0.355704  -0.0540962 
36
Energy=-233.415972243 Properties=species:S:1:pos:R:3:forces:R:3
C  2.68265   -1.59588   5.35093   0.327331   -0.253574    0.261422  
N  2.23206   -0.361466  4.79102   0.0739268   0.378445    0.376477  
C  2.41103    0.849219  5.55669   0.0338648   0.236071   -0.0924305 
C  1.8097    -0.31242   3.48204  -0.420487   -0.0456643  -0.521333  
C  0.744721  -1.13177   3.03667   0.509996    0.416617    0.12077   
C  0.375195  -1.14729   1.71414  -0.249957    0.336774   -0.448617  
C  0.957928  -0.279271  0.778333  1.64401     0.196863   -1.13118   
C  0.907164  -0.355027 -0.703587 -1.70932    -0.336152    1.3597    
C  1.29635    0.48706  -1.67485   0.232912    0.136417    0.528248  
C  0.857976   0.451867 -3.04921  -0.197067    0.313684   -0.173482  
C  0.429586  -0.711903 -3.70161   0.26979     0.213827   -0.0989229 
C  0.0301339 -0.673828 -5.01692  -0.0991816   0.305063   -0.184763  
C -0.0152703  0.561151 -5.69021  -0.0982499  -0.669872    0.186225  
N -0.468033   0.582495 -7.0436    0.0966361   0.40887    -0.390583  
O -0.940697  -0.447321 -7.49251   0.0365889   0.198316   -0.0654945 
O -0.35219    1.62644  -7.68101  -0.0929329  -0.629255    0.458927  
C  0.348664   1.7314   -5.04286   0.12654     0.114836    0.0446175 
C  0.784112   1.68087  -3.73819  -0.00010502 -0.702316   -0.175591  
C  1.93413    0.592245  1.2584    0.307779    0.397387   -0.0518166 
C  2.37182    0.577358  2.5541    0.20194     0.227065    0.518325  
H  1.89548   -2.33809   5.30902  -0.140749   -0.336528   -0.00606452
H  2.94597   -1.4229    6.39061  -0.0693228  -0.084651    0.142226  
H  3.58799   -2.01551   4.87159  -0.27513     0.23111    -0.122901  
H  3.37564    1.37389   5.39147  -0.304204   -0.267684    0.0441469 
H  1.58948    1.53318   5.30836   0.250357    0.00182821 -0.0379364 
H  2.31567    0.616592  6.62622   0.126238    0.025846   -0.281339  
H  0.190989  -1.72149   3.75368   0.194005   -0.110839   -0.0621479 
H -0.454591  -1.76353   1.43095  -0.178239   -0.311733   -0.253713  
H  0.218519  -1.14041  -0.944692 -0.237395   -0.465094   -0.616109  
H  1.93887    1.32659  -1.44002  -0.101284    0.081544    0.0444147 
H  0.498105  -1.63155  -3.1551   -0.0728044  -0.318      -0.0494214 
H -0.251797  -1.56305  -5.56878   0.0126048   0.0886555   0.173083  
H  0.30404    2.65807  -5.58968  -0.0451038   0.117763   -0.00223662
H  1.06048    2.57809  -3.23359   0.165303    0.390122    0.196183  
H  2.38902    1.27593   0.549627  0.048544   -0.0931776   0.233899  
H  3.19838    1.23156   2.83857  -0.366828   -0.192561    0.0774169 
36
Energy=-233.405805119 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77319   0.778355    0.847344   0.355453    0.69515    0.0508854 
N  6.10526   0.00925806 -0.153771   1.13413     0.0511177 -0.513248  
C  6.92805  -0.781589   -1.03788   -0.232266   -0.832464  -0.0548306 
C  4.73275  -0.0925533  -0.161685  -0.54934     0.139605  -0.224406  
C  3.92418   1.06559    -0.25536    0.35091    -0.496962   0.202644  
C  2.55593   0.975819   -0.17972    0.0379983  -0.158034  -0.397595  
C  1.90343  -0.264826   -0.118083   0.100017    0.417074   0.00540048
C  0.467789 -0.415246   -0.0521225  0.0525391   0.239911  -0.118262  
C -0.457457  0.553847   -0.145434   0.33068     0.102226  -0.0527128 
C -1.8856    0.377673   -0.0332164 -0.451975    0.183329   0.694738  
C -2.56818  -0.773663   -0.447954   0.176882    0.458221  -0.0638345 
C -3.93253  -0.871288   -0.306259  -0.552075    0.403604   0.177534  
C -4.63797   0.16855     0.327501   0.678079   -0.601422  -0.477604  
N -6.04889   0.0326662   0.494697  -1.17419    -0.0536422 -0.269264  
O -6.46832  -0.0826258   1.63322    0.192034    0.173915  -0.361317  
O -6.75871   0.0296065  -0.508141   0.758539   -0.087444   0.76312   
C -3.97139   1.28926     0.797269  -0.188021   -0.0633496  0.0558401 
C -2.61112   1.3977      0.617747  -0.0511715  -0.65393   -0.505589  
C  2.71468  -1.39827    -0.130186  -0.52344    -0.420342   0.227606  
C  4.08092  -1.3347     -0.130989   0.559116   -0.0470455  0.0216742 
H  6.4029    0.512945    1.82954   -0.0402817  -0.0297096  0.410104  
H  6.57861   1.83281     0.672806  -0.00256342  0.475639   0.207367  
H  7.87446   0.665665    0.844038  -0.665826   -0.247888  -0.182295  
H  8.01451  -0.557586   -0.98796   -0.896115    0.0849181  0.176059  
H  6.77112  -1.83344    -0.766971   0.42407    -0.212487  -0.232864  
H  6.59328  -0.670348   -2.07839    0.0973603   0.11187    0.135557  
H  4.3884    2.02637    -0.428278   0.0431662  -0.0454517  0.2463    
H  1.98623   1.87761    -0.28318   -0.204321    0.22516    0.104144  
H  0.145835 -1.42378     0.116385  -0.199756   -0.377914  -0.0279286 
H -0.152036  1.58764    -0.249227   0.0718498  -0.0417066  0.0128367 
H -1.99255  -1.53173    -0.941     -0.0341678  -0.313833  -0.100998  
H -4.49903  -1.72152    -0.668104   0.200822    0.0411014  0.037545  
H -4.5435    2.0666      1.27493    0.0287228   0.105185   0.116962  
H -2.09235   2.25484     0.981335   0.199677    0.399797   0.100564  
H  2.22582  -2.36586    -0.0914822  0.0931704   0.0017401 -0.012404  
H  4.65158  -2.26246    -0.0554197 -0.11971     0.374061  -0.151729  
36
Energy=-233.162821066 Properties=species:S:1:pos:R:3:forces:R:3
C  0.606141  3.2406     4.63466  -0.0514983  0.489446   0.324968  
N  1.76308   2.53167    4.18862   0.218764  -0.341669   0.574192  
C  2.82865   2.31981    5.13907   0.168178  -0.310247  -0.149107  
C  1.76974   1.91687    2.95728   0.138925  -0.196084  -0.747382  
C  1.54387   2.66451    1.77665   0.190362  -0.310897   0.707083  
C  1.46681   2.04271    0.554632  0.552014  -0.24865   -0.120566  
C  1.71586   0.669227   0.412253 -1.89798    0.072273   0.919991  
C  1.3676   -0.0281052 -0.834659  1.05084   -0.337627  -0.475981  
C  0.478264 -0.947229  -1.24482   0.844082   0.114233   1.66688   
C  0.52747  -1.71262   -2.47004  -0.653715   0.148948  -1.02741   
C  1.68635  -2.28569   -3.01049  -0.25476    0.601806   0.0406646 
C  1.66223  -2.88702   -4.24697  -0.407355  -0.221976  -0.274602  
C  0.443074 -2.98892   -4.94255   0.917299  -0.0760227  0.373286  
N  0.436224 -3.64594   -6.2096    0.250199  -0.378829  -0.407098  
O -0.559014 -3.51956   -6.90168   0.211426  -0.0757858  0.0854661 
O  1.42158  -4.30706   -6.52825  -0.676307   0.523273   0.240247  
C -0.725035 -2.47997   -4.39712  -0.109265   0.0464659 -0.0687497 
C -0.686609 -1.84532   -3.17643   0.730286  -0.350481  -0.00121777
C  2.03752  -0.0307448  1.57395  -0.210613  -0.70419   -0.596469  
C  2.04907   0.549478   2.81244   0.153104   0.337168   0.576845  
H -0.205899  3.11935    3.92886  -0.102043  -0.0563065 -0.115336  
H  0.85113   4.29639    4.70874  -0.121963   0.516905   0.0680207 
H  0.248731  2.93818    5.63781   0.266096  -0.238057  -0.354247  
H  2.52469   1.79455    6.06898  -0.0444761  0.226322  -0.427161  
H  3.61324   1.73456    4.64277  -0.187113   0.0708765  0.206309  
H  3.27874   3.2845     5.4109   -0.167244  -0.0518098  0.0948224 
H  1.47106   3.74148    1.8343   -0.235382  -0.0827788  0.0999396 
H  1.3216    2.65488   -0.312925 -0.257522   0.0601472 -0.351051  
H  2.15132   0.268333  -1.50331   0.158596  -0.0424341 -1.13706   
H -0.281254 -1.30959   -0.563185 -0.208711   0.303922   0.115658  
H  2.59467  -2.16841   -2.45344   0.316297  -0.0876399  0.0351368 
H  2.55103  -3.28859   -4.71976  -0.0925942  0.0244676  0.172816  
H -1.6393   -2.57344   -4.95846  -0.120727  -0.0199498 -0.013022  
H -1.5825   -1.45641   -2.74966  -0.370104   0.234595   0.151162  
H  2.24121  -1.09209    1.48032  -0.0558954  0.0277498  0.0533781 
H  2.22796  -0.0790693  3.6871    0.058802   0.332834  -0.240413  
36
Energy=-232.936975135 Properties=species:S:1:pos:R:3:forces:R:3
C  2.96925  -5.2953   -0.654749   0.163557  -0.215212  -0.282489 
N  2.63569  -4.62598   0.562243   0.121528  -0.261887   0.568609 
C  3.0139   -5.2199    1.82319    0.796084   0.0286399 -0.0880568
C  2.0856   -3.3649    0.526324  -0.712244   0.690657   0.0162054
C  0.877398 -3.12468  -0.171104   0.643113  -0.212944   0.450507 
C  0.369106 -1.85357  -0.279803  -0.12615    0.182715   0.559017 
C  0.96043  -0.766849  0.38211    1.24602   -0.598764  -1.64269  
C  0.562857  0.606661  0.046761  -0.447345   0.629709   0.905566 
C  1.07123   1.65175  -0.626507   0.927566  -1.35409    1.06735  
C  0.613867  3.02233  -0.576392  -0.745031   0.693892  -0.813421 
C  0.270272  3.71272   0.593564  -0.233699  -0.522203  -0.419935 
C -0.280274  4.97132   0.531018  -0.154214   0.442132  -0.447433 
C -0.432615  5.59793  -0.719866   0.0427443 -0.400899   0.88635  
N -0.975828  6.9172   -0.759468  -0.524695   0.60307    0.23166  
O -0.525717  7.68286  -1.59411   -0.180712  -0.243866   0.120652 
O -1.85301   7.21197   0.0487274  0.746872  -0.326906  -0.514244 
C -0.043618  4.95361  -1.88372    0.0693066  0.160289  -0.0581253
C  0.471064  3.67886  -1.81702    0.0450598  0.165848   0.809266 
C  2.09203  -1.04279   1.14782    0.0103364  0.986262  -0.0980058
C  2.66043  -2.28506   1.21355    0.141445  -0.668939   0.0743955
H  2.07071  -5.63075  -1.1571    -0.23587   -0.215579  -0.398445 
H  3.57842  -6.16121  -0.411189  -0.0303839 -0.172213  -0.0923243
H  3.56561  -4.69174  -1.3658    -0.303097   0.119664   0.373118 
H  2.18638  -5.62491   2.44305    0.147138   0.312085  -0.536528 
H  3.70663  -6.03603   1.58139   -0.198341   0.0335546  0.352054 
H  3.57934  -4.49315   2.42254   -0.202794  -0.190092   0.111069 
H  0.328959 -3.95751  -0.58835    0.193228   0.0440389 -0.161449 
H -0.562395 -1.72667  -0.794289  -0.196975   0.223544  -0.32702  
H -0.339744  0.742658  0.608906  -0.842961   0.770819   0.0230753
H  2.01626   1.55463  -1.14638   -0.028794  -0.292304  -0.260222 
H  0.387441  3.1894    1.52174    0.0204451  0.0327395  0.329523 
H -0.610718  5.50984   1.41167    0.12919   -0.129112  -0.0604645
H -0.177122  5.46217  -2.82354    0.0364468  0.0265208 -0.12205  
H  0.776612  3.18032  -2.70814    0.0362667 -0.257264  -0.388972 
H  2.5568   -0.215172  1.67295    0.0444342 -0.0448863 -0.0459494
H  3.59406  -2.40874   1.76596   -0.397481  -0.0390169 -0.120592 
36
Energy=-234.058629534 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7682      0.159354  1.43218   -0.364513    0.20682    -0.241049  
N  5.74438    -0.805798  1.71755   -0.149293   -0.334094    0.0816708 
C  6.0699     -1.93513   2.5574     0.185397    0.0482299  -0.171615  
C  4.4943     -0.680333  1.18722   -0.565856   -0.35555    -0.192057  
C  3.90811     0.578075  0.987458  -0.440653   -0.00898577 -0.0933923 
C  2.61979     0.710503  0.518752  -0.23425    -0.0238144  -0.155123  
C  1.82001    -0.407183  0.200414   0.340347    0.281833    0.0168457 
C  0.459468   -0.347901 -0.27413    0.128803   -0.0977438   0.127773  
C -0.240084    0.769524 -0.549708  -0.0643491   0.113877   -0.156769  
C -1.60379     0.851657 -1.01955    0.288795   -0.133028    0.0590868 
C -2.46737    -0.246824 -1.07628   -0.0801856  -0.177756   -0.00658782
C -3.74291    -0.134376 -1.56935   -0.141879    0.455014   -0.121708  
C -4.21685     1.1165   -1.99431    0.420613   -0.40974     0.187651  
N -5.55886     1.25356  -2.45627    0.432415   -0.395406    0.141232  
O -6.27806     0.277561 -2.37191   -0.214226   -0.0380755  -0.0455114 
O -5.88967     2.32609  -2.90418   -0.296802    0.450212   -0.198591  
C -3.36705     2.21877  -1.94218   -0.338036    0.0896376   0.0391692 
C -2.09181     2.08601  -1.45917    0.0144539   0.0257604   0.0143128 
C  2.42927    -1.65971   0.360672   0.0537155  -0.0961735  -0.0894788 
C  3.71611    -1.80858   0.827598  -0.217538    0.69194     0.0437343 
H  7.63796    -0.349388  1.02515    0.306882   -0.0619078   0.166927  
H  7.02804     0.75795   2.3073     0.176496   -0.0685872   0.0810971 
H  6.40317     0.834123  0.650618   0.102196   -0.0856543   0.155672  
H  5.16354    -2.49684   2.78631    0.137514    0.0592181  -0.0623601 
H  6.80644    -2.60668   2.08235   -0.167441    0.172485    0.134844  
H  6.47896    -1.56926   3.50549    0.112401   -0.0367412  -0.0780435 
H  4.41855     1.48412   1.25971    0.248044    0.0314429   0.028346  
H  2.23135     1.72033   0.40348   -0.0151949  -0.297924    0.044697  
H  0.00977682 -1.32978  -0.398215  -0.0752641   0.197279    0.00233475
H  0.257096    1.73035  -0.490121   0.00952978 -0.0606007   0.11057   
H -2.13973    -1.20325  -0.711848   0.0959375  -0.142916   -0.00756513
H -4.38985    -0.987827 -1.64506   -0.147707   -0.129628    0.0649682 
H -3.74923     3.17621  -2.25033   -0.0253218   0.128568   -0.0905822 
H -1.45248     2.94758  -1.40581    0.120706    0.178155   -0.0337808 
H  1.87962    -2.54784   0.0628361  0.0508819   0.0999112   0.111176  
H  4.10391    -2.80197   0.88182    0.31338    -0.276055    0.132105  
36
Energy=-232.682589332 Properties=species:S:1:pos:R:3:forces:R:3
C -0.891332   2.12328    -5.05919   0.677134    0.666165   -0.0762956
N  0.0789846  1.14664    -4.65014  -0.530253   -0.355445   -0.444226 
C  0.651429   0.2748     -5.64967  -0.0621733  -0.113074    0.0197732
C  0.410301   1.00969    -3.3344    0.317586   -0.612494    0.652523 
C  0.48828    2.11999    -2.48102   0.191796   -0.306803    0.128405 
C  0.890725   1.99825    -1.16945   0.549212   -0.420294    1.26054  
C  1.23494    0.752366   -0.604204 -0.677841   -2.03941    -0.61103  
C  1.72814    0.212618    0.686207  0.00357825  2.48495     1.274    
C  1.28052   -0.726387    1.5417   -0.146014   -1.13691    -1.55163  
C  1.70936   -1.11125     2.87748   0.782146    1.3105      0.303672 
C  1.92626   -2.37938     3.42562  -0.351881    0.196416   -0.737898 
C  2.29454   -2.54272     4.73728   0.149265    0.69117     0.689825 
C  2.49912   -1.41549     5.54808  -0.371487   -0.263038   -1.22386  
N  2.93725   -1.57889     6.89513  -0.215528    0.00584084  0.730516 
O  2.07838   -1.67557     7.7495    0.159298   -0.00421371 -0.159774 
O  4.12821   -1.60147     7.09884   0.122081   -0.0214131  -0.0310845
C  2.28734   -0.14669     5.01404   0.380323   -0.229488    0.687402 
C  1.90693   -0.00221406  3.70577   0.121433   -0.132511    0.181055 
C  1.11124   -0.357814   -1.4515   -0.557111   -0.0194722  -0.757941 
C  0.709886  -0.252574   -2.7645    0.083235    0.703445    0.0477906
H -1.47935    2.44905    -4.20533  -0.21134    -0.187863   -0.0322602
H -1.5284     1.77113    -5.87271   0.0233178  -0.145317    0.214962 
H -0.336104   2.99881    -5.41215  -0.221809    0.344028   -0.289266 
H  0.502786  -0.762993   -5.34918  -0.0350226  -0.135115   -0.294207 
H  0.210348   0.433062   -6.64944   0.121822    0.0378594   0.617872 
H  1.73136    0.450714   -5.70338  -0.00834934 -0.00282513 -0.14164  
H  0.304374   3.1167     -2.83927  -0.167282    0.0513205  -0.165476 
H  0.938862   2.90835    -0.575033  0.0496521  -0.230925    0.0428521
H  2.4988     0.917339    0.988133  0.314736   -0.223092    0.78949  
H  0.567855  -1.46274     1.18983  -0.405935    0.154977   -0.411286 
H  1.821     -3.25307     2.80877  -0.112427   -0.156065   -0.166909 
H  2.42426   -3.51946     5.16365   0.0933674  -0.20275    -0.0226362
H  2.46861    0.709923    5.63939  -0.0407238   0.171636    0.0736627
H  1.76567    0.982356    3.30012  -0.0673188   0.137624   -0.0200766
H  1.29714   -1.34713    -1.0437    0.0411685   0.187398   -0.190994 
H  0.612471  -1.15962    -3.31941   0.00134713 -0.20481    -0.385854 
36
Energy=-233.560889286 Properties=species:S:1:pos:R:3:forces:R:3
C  2.10412    -4.40021     3.53731    0.855443   0.469727   0.00476149
N  1.36117    -3.18738     3.73535   -0.63988   -0.230919   0.589153  
C  0.699174   -2.97661     5.00209   -0.39648   -0.0595817 -0.221066  
C  1.25031    -2.26481     2.7372    -0.400641   0.576727  -0.278585  
C  2.31185    -2.00949     1.85683   -0.103101   0.284278  -0.15063   
C  2.23247    -1.03011     0.891682  -0.217227   0.291601  -0.493216  
C  1.07823    -0.236729    0.722888  -0.0367244 -0.670546   0.0925225 
C  0.847435    0.783898   -0.273783   0.520213   0.508765  -0.319832  
C  1.42551     0.834773   -1.48918    0.867533  -1.07499   -1.17562   
C  1.36245     1.77776    -2.59572   -1.01304    0.810606   1.32999   
C  2.17975     1.88023    -3.72585    0.0845035 -0.521925   0.30046   
C  2.05021     2.91663    -4.61571   -0.460069   0.403003   0.138656  
C  1.05125     3.88253    -4.41822    0.470219  -0.537552   0.149295  
N  0.88041     4.93171    -5.36862   -0.275711  -0.176306   0.475232  
O -0.138834    5.58847    -5.28642   -0.0658509  0.190822  -0.0955748 
O  1.74971     5.09472    -6.19211    0.291222   0.128768  -0.396653  
C  0.229964    3.79146    -3.29701   -0.312246   0.174576  -0.326131  
C  0.38168     2.75714    -2.4114    -0.117281   0.548019  -0.384484  
C  0.00593818 -0.528846    1.57762   -0.0685935 -0.0407685  0.179079  
C  0.0695965  -1.50485     2.54689    0.720695   0.13407   -0.355593  
H  1.90075    -4.80923     2.55124   -0.182093  -0.200013  -0.0465416 
H  1.91731    -5.13589     4.32188   -0.15143    0.191423  -0.199404  
H  3.16759    -4.13937     3.55727    0.279466  -0.363646   0.103403  
H  0.479094   -3.94176     5.45974    0.057899   0.0704308  0.0794237 
H  1.29413    -2.36604     5.70378   -0.0673827 -0.179548  -0.272344  
H -0.256715   -2.47563     4.81401    0.202983  -0.0329527  0.341531  
H  3.25258    -2.52144     1.94921    0.0083961 -0.240997   0.0943368 
H  3.1033     -0.88322     0.256074  -0.254302   0.149149   0.0854675 
H  0.1979      1.58635     0.0666379  0.0309031 -0.114416  -0.0944163 
H  2.00599    -0.0133134  -1.83229    0.328467  -0.364106   0.55332   
H  2.91927     1.12516    -3.92048    0.219482  -0.161251   0.0771963 
H  2.70391     3.01127    -5.46209    0.0644163 -0.0444061 -0.181981  
H -0.546037    4.52564    -3.16852   -0.0811104  0.153007   0.0355536 
H -0.27071     2.68709    -1.56089   -0.0794766  0.0993586  0.0240456 
H -0.929203    0.00641613  1.44121    0.140311  -0.0373954  0.0676728 
H -0.811364   -1.67668     3.12528   -0.219515  -0.133012   0.270969  
36
Energy=-233.794080801 Properties=species:S:1:pos:R:3:forces:R:3
C  6.21811   1.35528    2.43501     0.481639   -0.0123064 -0.0956014 
N  5.76701   0.122825   1.85221    -0.0217775   0.0474077  0.260748  
C  6.60996  -1.04822    1.92254     0.0908066   0.0381662 -0.136984  
C  4.55589   0.0725425  1.22742    -0.335142   -0.440892  -0.531872  
C  3.46811   0.833673   1.67966    -0.444041   -0.140062  -0.241475  
C  2.22362   0.734949   1.09785    -0.177753   -0.0403653 -0.144058  
C  1.97245  -0.124836   0.00794588  0.161315    0.288911   0.335304  
C  0.688715 -0.302675  -0.624843    0.182898   -0.0496816 -0.0238639 
C -0.46471   0.302797  -0.282835   -0.0341663   0.159621  -0.0669018 
C -1.75452   0.141394  -0.913325    0.247041   -0.0304661  0.0151139 
C -2.0194   -0.820412  -1.89334     0.0596031  -0.0957813 -0.0745677 
C -3.24842  -0.91347   -2.49634    -0.473226    0.465649   0.0363548 
C -4.28439  -0.0530688 -2.10091     0.775654   -0.193839   0.0760044 
N -5.5799   -0.182255  -2.68242     0.239409    0.102523  -0.326441  
O -5.63701  -0.310909  -3.88954    -0.0212157  -0.16871   -0.0226066 
O -6.53251  -0.147963  -1.93962    -0.332201    0.121868   0.241076  
C -4.0339    0.908776  -1.1252     -0.499034   -0.302657   0.00705992
C -2.79689   0.996494  -0.542737    0.0947818  -0.0108695  0.0264315 
C  3.07583  -0.848422  -0.46608     0.0715369   0.061725  -0.155197  
C  4.32603  -0.760314   0.104309   -0.534632    0.362612   0.421902  
H  6.94432   1.12175    3.20901    -0.122021    0.154129   0.292892  
H  5.40726   1.97573    2.82132     0.252364   -0.231875   0.0406159 
H  6.74971   1.92495    1.66542     0.0298864   0.270686  -0.0316968 
H  6.72753  -1.46725    0.92254     0.287577   -0.0706848  0.0524672 
H  7.60535  -0.82604    2.34558    -0.568499    0.0407819 -0.255     
H  6.11941  -1.80696    2.54202     0.1117     -0.0356131  0.0596684 
H  3.54885   1.46991    2.54237     0.119149    0.0899459  0.0549246 
H  1.42719   1.34816    1.51451     0.123975   -0.229858  -0.149272  
H  0.724109 -1.00129   -1.45695    -0.17676     0.0561712  0.127778  
H -0.454687  1.05092    0.500837    0.0387047  -0.121505   0.0511003 
H -1.25381  -1.51943   -2.17645     0.133874   -0.0558694 -0.0593226 
H -3.43633  -1.62928   -3.27413    -0.0511029  -0.189769  -0.0893768 
H -4.8422    1.54778   -0.815314   -0.0878266   0.139407   0.0337888 
H -2.62176   1.72971    0.222514    0.0246189   0.193695   0.10205   
H  2.95041  -1.4711    -1.34707     0.00585286  0.0118463  0.154877  
H  5.11077  -1.32413   -0.350056    0.347012   -0.18434    0.0140803 
36
Energy=-233.408104273 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82153   0.884427  -1.35692   -0.517618    0.14248     -0.441148  
N  5.99082   1.12186   -0.210197   0.207172    0.681377     0.31911   
C  6.53945   1.89031    0.883278  -0.0912581  -0.371744     0.213482  
C  4.72562   0.617921  -0.139385  -0.680857   -0.256527     0.31817   
C  3.91368   0.518683  -1.27868   -0.245126   -0.183432     0.248345  
C  2.61122   0.0771822 -1.20332   -0.568545   -0.0255334    0.292829  
C  2.02196  -0.312502   0.017795   0.597715    1.45779     -0.428599  
C  0.605295 -0.579948   0.218121  -0.263647   -0.969855    -0.308249  
C -0.50612   0.109386  -0.10364    0.931963   -0.236793    -0.421176  
C -1.87308  -0.339097   0.0315358 -0.0819397   0.000935446  0.274493  
C -2.23593  -1.64187    0.387611   0.188128    0.0216052    0.0125152 
C -3.551    -2.02112    0.485169  -0.652239    0.472877     0.021015  
C -4.56569  -1.07742    0.262133   1.08283    -0.110323    -0.00946365
N -5.93208  -1.45423    0.417723  -0.419494    0.0454649   -0.381155  
O -6.63357  -1.41289   -0.573816   0.0309662   0.0871485    0.120693  
O -6.30343  -1.77947    1.52077    0.00954779 -0.18101      0.185249  
C -4.21769   0.223794  -0.0923161 -0.575538   -0.294212     0.126025  
C -2.89954   0.582161  -0.198142   0.246557   -0.0774168   -0.0520216 
C  2.85448  -0.252511   1.1443    -0.126037   -0.400694    -0.0558602 
C  4.15844   0.186023   1.0852    -0.185023    0.0144342   -0.8005    
H  7.3259   -0.0729509 -1.25687    0.417101   -0.121276     0.0418133 
H  7.53258   1.69564   -1.52428   -0.0367288  -0.122515     0.170868  
H  6.17338   0.808948  -2.23647    0.354029    0.0655246   -0.00329181
H  7.40673   1.36764    1.28832    0.259759    0.117571     0.114931  
H  6.83395   2.91201    0.58575   -0.125018   -0.382545    -0.0902424 
H  5.79023   1.9519     1.68012    0.203265    0.191423    -0.235724  
H  4.25621   0.850462  -2.24211    0.138243   -0.0302822   -0.0924028 
H  2.04137   0.0414228 -2.12956   -0.0652052  -0.000347096  0.301601  
H  0.536458 -1.57675    0.64633   -0.535812    0.0785799    0.354344  
H -0.406546  1.06803   -0.598619   0.131355    0.0848336    0.158776  
H -1.4742   -2.36698    0.608697   0.124652   -0.116378    -0.0853005 
H -3.82485  -3.03162    0.722961  -0.00704974 -0.176876     0.133049  
H -5.00416   0.94322   -0.239255  -0.0769627   0.133929    -0.0888639 
H -2.64376   1.59381   -0.453135   0.0195409   0.194188    -0.0664683 
H  2.46946  -0.60799    2.09561   -0.0180057   0.168214    -0.0846557 
H  4.72308   0.162121   1.99117    0.329278    0.0993822    0.237814  
36
Energy=-233.665210084 Properties=species:S:1:pos:R:3:forces:R:3
C -0.2406     1.43225   5.42751   0.78347   -0.121674    -0.0343446  
N -0.306765   2.14942   4.18525  -0.38679    0.702358    -0.138559   
C -0.712397   3.53571   4.20471  -0.212619  -0.106774     0.096894   
C -0.0456997  1.52641   3.00059  -0.108362  -0.0796305   -0.639881   
C  0.938123   0.531974  2.89911   0.0163799 -0.13588     -0.340375   
C  1.25625   -0.051331  1.69265   0.0890158  2.06994e-06 -0.292021   
C  0.605095   0.305853  0.493221  0.639412   0.122891     0.579693   
C  0.972052  -0.195437 -0.811316 -0.387726  -0.404806    -0.322197   
C  2.13195   -0.763326 -1.19355   1.45254   -0.92301      0.897152   
C  2.58169   -1.40466  -2.4202   -1.65468    0.879687    -0.416965   
C  3.84603   -1.89393  -2.76331  -0.0162722  0.169544     0.577323   
C  4.11582   -2.37063  -4.02137  -0.496729  -0.0150864   -0.347481   
C  3.09563   -2.40895  -4.98451   0.377776   0.168463     0.580777   
N  3.35934   -2.95198  -6.27633  -0.475651   0.265707     0.301773   
O  2.4173    -3.04125  -7.03893  -0.017977  -0.073536    -0.242009   
O  4.49185   -3.29235  -6.52525   0.444504  -0.182588    -0.217441   
C  1.83161   -1.92548  -4.65526  -0.127958  -0.321284    -0.281414   
C  1.58299   -1.44071  -3.39814   0.0466416 -0.250186    -0.692869   
C -0.407566   1.2683    0.611216 -0.207759  -0.197409    -0.0988999  
C -0.737577   1.86021   1.80991   0.580914  -0.438956     0.101327   
H -0.871173   0.548222  5.38463  -0.28054   -0.0544091    0.155746   
H -0.492119   2.06193   6.28304  -0.105984  -0.0687355   -0.301731   
H  0.788792   1.07958   5.55151   0.023764  -0.0261501    0.377397   
H -0.514532   3.99153   3.2339   -0.0681039 -0.0680235    0.0917675  
H -1.78229    3.65117   4.45197   0.248455   0.027851    -0.0539993  
H -0.113533   4.07226   4.94872  -0.12091   -0.0362383    0.0168218  
H  1.52898    0.238918  3.74799  -0.110144  -0.0306941    0.223609   
H  2.04051   -0.805566  1.69368  -0.186318   0.178437    -0.159787   
H  0.139405  -0.111262 -1.50509   0.222579   0.162995    -0.168521   
H  2.91714   -0.902533 -0.460045 -0.0195627  0.434727     0.527299   
H  4.62784   -1.9172   -2.02633   0.16639    0.127426     0.198138   
H  5.09761   -2.71117  -4.29112   0.146816  -0.13079     -0.000879522
H  1.05252   -1.98047  -5.39533  -0.0950225  0.0381986   -0.142307   
H  0.598796  -1.08872  -3.15046  -0.0696244  0.0121792   -0.121627   
H -0.98593    1.52621  -0.271155  0.128798   0.0496515    0.0794837  
H -1.54697    2.55663   1.804    -0.218723   0.325744     0.208106   
36
Energy=-233.006485483 Properties=species:S:1:pos:R:3:forces:R:3
C  7.12636  -0.466582   0.0943222  -0.0532672  -0.107361    0.297246 
N  6.08055   0.497307   0.290892   -0.0665666   0.480475    0.150833 
C  6.42957   1.86902    0.579484    0.139158   -0.130954    0.0822283
C  4.77205   0.118997   0.22439    -0.780343    0.105237    0.173558 
C  4.34532  -0.884292  -0.657891   -0.309842    0.0113582   0.24025  
C  3.01586  -1.22236   -0.781397   -1.18395    -0.20674     0.118021 
C  2.00881  -0.591151  -0.0213798  -0.281887    2.66419     0.212186 
C  0.526048 -0.518298  -0.117396    0.603391   -2.65376    -0.674265 
C -0.47422   0.381044  -0.0495359   1.25377     0.041468   -0.0511455
C -1.8914    0.11458   -0.138156    0.00598955 -0.194651   -0.0147787
C -2.43277  -1.17248   -0.21604     0.155789   -0.0007625   0.0258306
C -3.78416  -1.37849   -0.334481   -0.648297    0.560514   -0.0552229
C -4.65764  -0.279897  -0.339896    1.2201     -0.153712   -0.0109066
N -6.06633  -0.488811  -0.411657   -0.582991   -0.0494489   0.2685   
O -6.67827  -0.490709   0.638332    0.124562    0.0443518  -0.19313  
O -6.55649  -0.653095  -1.50397    -0.0453345  -0.0556064  -0.147176 
C -4.13129   1.00727   -0.262035   -0.648298   -0.298491    0.17513  
C -2.77821   1.19544   -0.157476    0.323199   -0.0999637  -0.005141 
C  2.44911   0.379021   0.889998    0.756014    0.246433    0.256331 
C  3.77431   0.727738   1.02552     0.0555567  -0.559606   -0.365183 
H  8.06621  -0.0317296  0.423792    0.0973011   0.0352003  -0.231404 
H  7.18864  -0.819756  -0.936726    0.199931    0.121107   -0.0559714
H  6.93377  -1.32874    0.741619    0.00707817 -0.114765   -0.100277 
H  5.52577   2.47828    0.616206    0.145367   -0.0918023   0.0288188
H  6.97548   1.96624    1.53429    -0.145336   -0.0137723  -0.238378 
H  7.05562   2.257     -0.231448    0.0882565   0.0112617   0.0934733
H  5.03269  -1.37732   -1.32124     0.203818   -0.0556795   0.0806221
H  2.76286  -2.00144   -1.49761    -0.136878    0.224919    0.0718881
H  0.314012 -1.57642   -0.248294   -1.16794    -0.142242   -0.20358  
H -0.231613  1.43563    0.00447565  0.120886    0.0281139   0.136948 
H -1.78487  -2.02842   -0.165923    0.119306   -0.0951988  -0.0666986
H -4.19229  -2.36682   -0.430857   -0.0322242  -0.211404    0.0658855
H -4.81253   1.83993   -0.245156   -0.0365078   0.174841   -0.0425216
H -2.38589   2.1923    -0.0784618   0.046115    0.209848   -0.0331339
H  1.72059   0.843947   1.5478      0.133884    0.00708857 -0.192688 
H  4.01451   1.45268    1.77179     0.320194    0.269507    0.203851 
36
Energy=-232.753627074 Properties=species:S:1:pos:R:3:forces:R:3
C  5.63092   3.18739    -2.12059    0.448934  -0.714886    0.329525  
N  4.57894   2.38968    -2.68538   -0.0519715  0.74444    -0.795831  
C  4.37993   2.42827    -4.11565   -0.130033   0.0920042  -0.0342453 
C  3.75337   1.65243    -1.88876   -0.786097  -0.410163    0.166342  
C  4.22766   1.02323    -0.728477  -0.317853  -0.126609   -0.186854  
C  3.41707   0.219547    0.0422495 -1.08554   -0.783846    0.498489  
C  2.06274  -0.00777775 -0.280754  -0.706382   1.55299    -0.929177  
C  0.921124 -0.756308    0.281288   0.834194  -1.07949     2.13687   
C -0.169728 -0.351709    0.959739   0.347131   0.863922   -1.8333    
C -1.20397  -1.11664     1.636      0.324053  -1.23194     0.458441  
C -2.55106  -1.28475     1.30022    0.52755    0.467021   -0.289802  
C -3.39509  -2.04428     2.0706     0.129476  -0.359367    0.886126  
C -2.89696  -2.70487     3.20435    0.342761   0.769066   -0.772238  
N -3.75775  -3.53595     3.97995   -0.0141899 -0.477488    0.167572  
O -3.4536   -4.70882     4.07397    0.037514   0.179903    0.0768804 
O -4.72911  -3.02541     4.4861    -0.227982   0.0974337  -0.0209272 
C -1.55688  -2.54641     3.54926   -0.5123    -0.610986    0.191105  
C -0.730995 -1.77357     2.77609   -0.129423  -0.0128411  -0.0952708 
C  1.58532   0.66064    -1.41697    0.332731   0.558317   -0.199981  
C  2.38279   1.46763    -2.19731    0.61157   -0.255228    0.415308  
H  5.23895   3.81958    -1.32833   -0.0448653  0.323781    0.0249975 
H  6.15819   3.77318    -2.87591   -0.285457  -0.087067    0.121784  
H  6.34821   2.50441    -1.65321    0.381017   0.204331    0.0125422 
H  3.31296   2.37084    -4.33403    0.156596   0.141721   -0.214985  
H  4.79823   3.34242    -4.57224   -0.215488  -0.389907    0.328299  
H  4.85649   1.55206    -4.56867    0.088478   0.0428328  -0.163183  
H  5.26034   1.08878    -0.437142   0.0961652  0.194673   -0.00468457
H  3.86256  -0.244479    0.91983   -0.232552  -0.00152928 -0.106903  
H  1.20322  -1.80587     0.257664  -0.534401  -0.362736    0.297431  
H -0.469703  0.687874    0.903117   0.37613    0.364482    0.0135238 
H -2.94095  -0.825956    0.410048  -0.0236156  0.169746   -0.171027  
H -4.43678  -2.14069     1.82931   -0.160619  -0.0539044  -0.131705  
H -1.18217  -3.07539     4.40803    0.0868101 -0.0301669   0.152102  
H  0.305174 -1.67493     3.04163    0.157067   0.0484216   0.0652853 
H  0.532131  0.573936   -1.66774    0.198027  -0.021936   -0.0396384 
H  1.91861   1.96153    -3.02239   -0.0174278  0.195006   -0.352873  
36
Energy=-233.935936239 Properties=species:S:1:pos:R:3:forces:R:3
C  5.14654   -4.10919  -0.728173  -0.722768  -0.549185  -0.0840953  
N  4.6041    -3.13051  -1.62847    0.352723  -0.016693  -0.205764   
C  4.9982    -3.17296  -3.01768    0.0447524  0.230079   0.000184219
C  3.77321   -2.15165  -1.16895   -0.201576   0.701507  -0.174255   
C  2.84349   -2.4015   -0.149     -0.206344   0.260039   0.0800498  
C  1.9533    -1.43816   0.271158  -0.168617   0.211086   0.0015149  
C  1.93192   -0.143179 -0.288104  -0.123836  -0.677814   0.0647161  
C  0.968559   0.876049  0.0544128  0.427912   0.174764   0.0838346  
C -0.181829   0.726389  0.738638   0.192428  -0.002519   0.274555   
C -1.10137    1.77027   1.12888    0.149137  -0.148656  -0.197978   
C -0.895281   3.12714   0.860404   0.0647885  0.128505  -0.0870886  
C -1.78553    4.08568   1.27444   -0.404367  -0.145716   0.34852    
C -2.9544     3.70383   1.95107    0.648851  -0.0884361 -0.240188   
N -3.90654    4.69238   2.33764   -0.0197762 -0.526461  -0.0534829  
O -5.05607    4.32411   2.47875   -0.153739   0.0421092  0.114597   
O -3.51369    5.82462   2.49284    0.0892739  0.487625   0.00998936 
C -3.17205    2.35547   2.22393   -0.384248   0.243023  -0.121901   
C -2.26613    1.41258   1.81477    0.0398868 -0.0200013  0.0314425  
C  2.89403    0.111612 -1.27559    0.13981    0.180765   0.131891   
C  3.7909    -0.840495 -1.70599   -0.484383  -0.333148   0.411908   
H  5.11126   -3.74049   0.293487   0.254825   0.113223   0.00893966 
H  6.15434   -4.42427  -1.00519   -0.0734894  0.274669   0.0167649  
H  4.48934   -4.98424  -0.770459   0.163171  -0.428585   0.14828    
H  5.79827   -2.45084  -3.18456    0.297586  -0.0435022 -0.272308   
H  5.33797   -4.17502  -3.33321   -0.225982   0.434821   0.374215   
H  4.14772   -2.8717   -3.63897    0.0935039 -0.131938   0.0392428  
H  2.74478   -3.37623   0.29344    0.226632  -0.185784   0.0241346  
H  1.25386   -1.71327   1.05794    0.106105   0.180007  -0.211316   
H  1.29269    1.85846  -0.279542  -0.31369   -0.027585  -0.0618637  
H -0.441644  -0.2521    1.12462   -0.0324978 -0.0354876 -0.20623    
H -0.0303273  3.43587   0.302326   0.162321   0.0331724 -0.014004   
H -1.60498    5.12922   1.0982    -0.0131367  0.187117  -0.102418   
H -4.08218    2.07364   2.72388   -0.102753  -0.0462059  0.118319   
H -2.45488    0.374051  2.01406   -0.0348572 -0.192274   0.0964845  
H  2.96436    1.11413  -1.68744   -0.0653633 -0.140682  -0.0217574  
H  4.50824   -0.540088 -2.43766    0.277716  -0.141838  -0.324935   
36
Energy=-232.765197549 Properties=species:S:1:pos:R:3:forces:R:3
C  0.58143    4.56293  -3.72252   -0.807228    0.166764     0.578687 
N  1.28542    4.24664  -2.51133    0.68738     0.382977    -0.0588221
C  2.01842    5.29212  -1.83536    0.252801   -0.251966    -0.146854 
C  1.2956     2.97102  -2.02926    0.376202   -0.777174     0.557524 
C  0.170597   2.14034  -2.13623    0.313196   -0.0696851    0.0223765
C  0.149269   0.87636  -1.58951    0.330748   -0.88401      0.541105 
C  1.2581     0.338504 -0.902915  -0.234705    2.02026      1.06572  
C  1.306     -0.842033 -0.0272447 -0.594081   -1.53911     -0.312566 
C  1.03628   -1.12414   1.26179   -1.06258     1.57866     -1.75011  
C  0.946965  -2.41529   1.91782    1.01882    -1.10603      0.108664 
C -0.147272  -3.28418   1.97556    0.130881    0.756593    -0.338497 
C -0.0754211 -4.48908   2.62809    0.759097   -0.434272     0.608353 
C  1.13185   -4.88733   3.22291   -0.458876    1.08421     -0.589372 
N  1.22788   -6.16      3.85875    0.201539   -0.666275     0.0253668
O  1.76867   -7.05022   3.23265   -0.0526506   0.215515     0.127854 
O  0.765134  -6.27128   4.96954   -0.109989    0.00791091   0.104792 
C  2.2295    -4.0315    3.17174   -0.0720371  -0.85271      0.175276 
C  2.13647   -2.82602   2.52728   -0.2642      0.0691109   -0.040154 
C  2.39364    1.15841  -0.839535   0.0225762  -0.0614598   -0.182793 
C  2.43078    2.42377  -1.38138   -0.758134   -0.273009    -0.360747 
H  0.411999   3.66134  -4.3051     0.23936     0.00204839  -0.136887 
H  1.08217    5.33255  -4.31297    0.147863   -0.185176     0.0970777
H -0.40466    4.94044  -3.4318    -0.273561    0.282087    -0.331213 
H  2.54308    5.89877  -2.57434   -0.0110943   0.182523     0.0100271
H  1.37285    5.94266  -1.21958    0.0540037  -0.217742    -0.233822 
H  2.7749     4.82803  -1.19315   -0.27831     0.327578    -0.0187903
H -0.741337   2.48664  -2.58794   -0.00378943  0.171219    -0.20286  
H -0.765613   0.298349 -1.70276    0.218536    0.000204359  0.204891 
H  1.59365   -1.62896  -0.719865   0.0761753  -0.843082     0.503585 
H  0.678607  -0.33335   1.91037    0.088914    0.334209    -0.026244 
H -1.06641   -3.01891   1.48594   -0.16315     0.159662    -0.07077  
H -0.928716  -5.13652   2.70131   -0.167815   -0.103251    -0.0948672
H  3.15529   -4.35765   3.61247    0.160885    0.0218087    0.0884166
H  2.99576   -2.18332   2.47785    0.144553    0.11488      0.0210742
H  3.29626    0.7631   -0.3828    -0.167141    0.0900425    0.0846577
H  3.35307    2.95743  -1.31258    0.255818    0.296704    -0.030077 
36
Energy=-233.868441146 Properties=species:S:1:pos:R:3:forces:R:3
C  6.31827   2.6247   -0.600233   -0.694516  -0.236924   0.268781 
N  5.38235   2.11602  -1.58852     0.402967   0.373556   0.413919 
C  5.66827   2.38704  -2.97259     0.0494497 -0.295555   0.0896398
C  4.232     1.47902  -1.18061    -0.107685   0.0904776  0.448415 
C  3.45341   1.93975  -0.0920877   0.155684  -0.428407  -0.845221 
C  2.29611   1.29659   0.252622   -0.310931   0.192612   0.678835 
C  1.85656   0.124816 -0.364533    0.668028   0.272937  -0.477299 
C  0.673725 -0.585508 -0.0280393  -0.823085  -0.22988    0.57458  
C -0.145891 -0.385396  1.03541     0.104104  -0.136394  -0.0201763
C -1.3733   -1.11756   1.32186     0.250952  -0.391707  -0.736351 
C -1.68806  -2.34458   0.698558   -0.29336    0.22362    0.0292981
C -2.89109  -2.98203   0.926303    0.307369   0.18982    0.185179 
C -3.825    -2.41245   1.78408    -0.462854   0.146384   0.274968 
N -5.0981   -3.04465   2.03961     0.604959  -0.0988265 -0.673386 
O -5.38865  -3.99583   1.3388     -0.0731705 -0.0866515  0.0902981
O -5.79961  -2.58244   2.90737    -0.230715   0.111717   0.301385 
C -3.56328  -1.1971    2.40722     0.783635  -0.201394  -0.300494 
C -2.33594  -0.601123  2.18179    -0.265651   0.535531   0.666253 
C  2.66039  -0.345728 -1.42211    -0.330367   0.141006   0.314238 
C  3.80155   0.30306  -1.80535     0.306679  -0.107153  -0.299837 
H  7.23133   2.034    -0.618218    0.289647   0.0342303 -0.204663 
H  5.86165   2.45232   0.37557     0.148515   0.126769   0.0420815
H  6.56062   3.69051  -0.681632   -0.130915  -0.155655  -0.289811 
H  6.62907   1.93997  -3.30115    -0.463628   0.0364361  0.11401  
H  4.82627   2.00171  -3.55569     0.364314   0.102911  -0.115396 
H  5.74584   3.47132  -3.1124     -0.0301751 -0.0220226 -0.0982251
H  3.68862   2.83873   0.424959    0.326119   0.467145   0.177088 
H  1.7082    1.74812   1.04928     0.0314485 -0.211114  -0.133618 
H  0.442735 -1.35704  -0.742395   -0.217447  -0.231142  -0.0526575
H  0.116844  0.393221  1.74838    -0.179462  -0.0974368 -0.128618 
H -1.00338  -2.78704   0.00303523  0.234142  -0.124614  -0.0536663
H -3.10039  -3.93629   0.487147   -0.104412  -0.207264  -0.191147 
H -4.28855  -0.755243  3.05664    -0.198959   0.101846   0.18152  
H -2.11831   0.312557  2.71924     0.0148551  0.0966506 -0.103468 
H  2.37655  -1.24527  -1.93566    -0.0543376 -0.237725  -0.0662737
H  4.41847  -0.160062 -2.56779    -0.0711966  0.256217  -0.0601818
36
Energy=-233.426561271 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7141    1.45519   0.783284    -0.697784   0.469468  -0.741376  
N  6.12573   0.240334  0.24452      0.853432   0.211072   0.258478  
C  7.02885  -0.759454 -0.261699    -0.315894  -0.402997   0.320161  
C  4.75701   0.117701  0.160717    -0.355418   0.473746  -0.0159136 
C  3.92502   1.17426  -0.280692     0.375118  -1.00918    0.139606  
C  2.57289   0.993446 -0.385005    -0.693985   0.559297   0.0151871 
C  1.92293  -0.177319  0.00741656   1.28087   -0.218797   0.53504   
C  0.521045 -0.413946 -0.000154458 -1.22158    0.671017  -0.561719  
C -0.478761  0.489679  0.162894     0.870664  -1.06097   -0.92667   
C -1.87954   0.126505 -0.0638049   -0.418875   0.368925  -0.00714262
C -2.4314   -0.563621 -1.16487      0.380833   0.232485   0.36658   
C -3.79414  -0.739794 -1.29679      0.194087   0.028894   0.369077  
C -4.65499  -0.228253 -0.332607    -0.292728   0.250642  -0.0330963 
N -6.0865   -0.373159 -0.458973     0.429989  -0.132394   0.525462  
O -6.73353  -0.22204   0.560242    -0.117287   0.0801344 -0.135755  
O -6.54775  -0.663631 -1.53677     -0.0603776 -0.0561477 -0.33166   
C -4.15589   0.471855  0.760381     0.545384  -0.397504  -0.294828  
C -2.78428   0.602884  0.878198    -0.531584   0.389197   0.616063  
C  2.7581   -1.2088    0.481266    -0.246986   0.299664  -0.288737  
C  4.1153   -1.06041   0.559117     0.341243  -0.211672   0.123059  
H  6.39426   1.61758   1.81005      0.0831182 -0.147929   0.258016  
H  6.28691   2.2704    0.197317     0.300121   0.488071   0.0559847 
H  7.80613   1.52111   0.716799    -0.425552  -0.377539  -0.0595925 
H  7.07833  -0.784976 -1.36979      0.0611243  0.199531   0.419637  
H  8.00953  -0.555953  0.179117    -0.126294  -0.281004  -0.327763  
H  6.67204  -1.73998   0.0736974    0.304227  -0.0578036 -0.141575  
H  4.32568   2.09599  -0.628111     0.366767   0.423073  -0.0733941 
H  2.00291   1.82107  -0.802554    -0.102151  -0.207584   0.131899  
H  0.282469 -1.43959  -0.223909    -0.350938  -0.239257   0.118655  
H -0.210407  1.51706   0.39969     -0.373985  -0.260363   0.0933103 
H -1.79442  -0.934801 -1.94255      0.288931  -0.124656  -0.127589  
H -4.19987  -1.30684  -2.10988     -0.10358   -0.044155  -0.28663   
H -4.82112   0.874972  1.49384     -0.208735   0.0825491  0.201496  
H -2.40398   1.09559   1.76343      0.0523647  0.109392  -0.0827963 
H  2.31729  -2.13441   0.80129     -0.137157  -0.165909   0.128116  
H  4.68934  -1.86053   1.01374      0.0526197  0.0587077 -0.239589  
36
Energy=-232.939546725 Properties=species:S:1:pos:R:3:forces:R:3
C  1.88745     1.57533  -5.59612  -0.0968873  1.31096    -0.175413 
N  1.10024     2.06841  -4.47641   0.334333  -0.823766   -0.198045 
C  0.362309    3.29656  -4.61239  -0.162339  -0.394999    0.140621 
C  1.16714     1.3616   -3.29683   0.390194  -0.383709    0.558202 
C  2.38489     0.856754 -2.78149  -1.13059    0.443287   -0.325087 
C  2.40838     0.19365  -1.58501   0.346056  -0.520045    0.854681 
C  1.26011    -0.103659 -0.850009 -0.233255   2.33212    -0.900515 
C  1.17278    -0.624451  0.485814  0.767743  -1.10878     2.33194  
C  1.51922    -0.162562  1.71438  -0.33523    0.812137   -1.62842  
C  1.40128    -0.769213  3.04499   0.332264  -1.72766     0.0193625
C  2.49142    -1.50602   3.55673  -0.459921   0.0965589  -0.0591521
C  2.37341    -2.26841   4.70143  -0.187991   0.307534    0.107278 
C  1.15819    -2.32393   5.37415  -0.334052   0.0213054   0.12564  
N  0.996819   -3.1178    6.56977   0.417793  -0.342703   -0.452225 
O  1.7172     -4.09149   6.68489  -0.0044501  0.179633    0.0793077
O  0.148346   -2.78507   7.36232  -0.186937   0.111986    0.114543 
C  0.0537581  -1.62659   4.89686   0.784716   0.311362   -0.169333 
C  0.214932   -0.84772   3.76559  -0.631046   0.408862   -0.178278 
C  0.049123    0.370994 -1.39244   0.479523  -0.411411    0.240022 
C  0.00881022  1.06711  -2.56881  -0.20326    0.0425217  -0.456432 
H  2.92884     1.85518  -5.45428   0.38995   -0.189566   -0.109285 
H  1.52891     2.15331  -6.44923   0.0913002 -0.187176   -0.271758 
H  1.81721     0.51126  -5.84933  -0.248906   0.211941    0.5819   
H  1.0106      4.19621  -4.64864  -0.139023  -0.42137    -0.155862 
H -0.242756    3.20124  -5.51917  -0.06611    0.465124    0.0414866
H -0.295199    3.40053  -3.74169   0.113087   0.0320298  -0.250396 
H  3.31776     1.0537   -3.25244   0.345801   0.100772   -0.451253 
H  3.38735    -0.100421 -1.21174  -0.227673  -0.0849523   0.114264 
H  0.819152   -1.63526   0.375639 -0.368703  -0.578514    0.678826 
H  1.88429     0.859032  1.79605   0.121458   0.0639699  -0.267002 
H  3.42878    -1.5125    3.03749   0.215088   0.110158   -0.191655 
H  3.21895    -2.78448   5.10887   0.202314  -0.236239    0.0475408
H -0.882939   -1.68116   5.40932  -0.250959  -0.00413603  0.154576 
H -0.633481   -0.261187  3.43818  -0.03053   -0.091648   -0.17406  
H -0.870487    0.17185  -0.874622 -0.187929  -0.0688662   0.176003 
H -0.963483    1.32729  -2.97296   0.154175   0.213286    0.0479857
36
Energy=-233.063117013 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0763969 -3.80526   -3.98621  -0.0491166   0.330117   -1.19645  
N -0.30938   -2.36964   -4.0226   -0.00919731 -0.922147    0.661268 
C -0.932032  -1.76238   -5.16912  -0.248733   -0.183461    0.25698  
C  0.144513  -1.62718   -2.95575   0.393301    0.129234    0.563451 
C  1.41231   -1.84274   -2.36448  -0.991692    0.527034   -0.576391 
C  1.83724   -1.05386   -1.3306    0.549669    0.178128    0.954354 
C  1.04418   -0.0684898 -0.741318 -1.39183    -1.10606    -1.04385  
C  1.30108    0.743445   0.404982  1.41639     0.558549    1.97976  
C  1.58045    0.371847   1.68036  -0.226105   -0.527617   -0.917607 
C  2.02754    1.20784    2.78915  -0.384246    1.40889    -0.18187  
C  1.46928    2.48859    2.9921    0.460275   -0.253912   -0.0615877
C  1.94997    3.33911    3.96732   0.0719967  -0.322106    0.33072  
C  3.00995    2.93982    4.77318   0.345819   -0.254566   -0.252269 
N  3.5575     3.80813    5.78914  -0.543521    0.352275    0.39254  
O  2.89527    3.93546    6.80182   0.147151   -0.0315776  -0.228842 
O  4.60689    4.36524    5.57193   0.120007   -0.167764   -0.100626 
C  3.60041    1.69305    4.59773  -0.675702    0.324309   -0.346567 
C  3.07409    0.853604   3.63302   0.204629   -0.765055    0.0599699
C -0.230892   0.111124  -1.31398   0.566367    0.0263046   0.110821 
C -0.660215  -0.642809  -2.37102  -0.320361   -0.129169   -0.358586 
H  0.980001  -4.00479   -4.15094   0.2663     -0.263575    0.176833 
H -0.599592  -4.18123   -4.86674  -0.0198595  -0.38845     0.135397 
H -0.43082   -4.36407   -3.11248   0.0147518   0.596368    0.046014 
H -1.94596   -1.37359   -4.94161   0.436278    0.0200546  -0.134877 
H -0.26726   -0.967645  -5.52115  -0.336686    0.100915   -0.135741 
H -1.0399    -2.52352   -5.95031   0.0559169   0.289694    0.0937469
H  2.10158   -2.55057   -2.75781   0.163856   -0.456419   -0.281629 
H  2.85115   -1.22461   -0.9742   -0.195823    0.123411    0.181317 
H  1.37945    1.77896    0.121265 -0.0325379   0.527405    0.288712 
H  1.4823    -0.679229   1.94344   0.22488    -0.0135783  -0.200819 
H  0.677175   2.83755    2.36035  -0.246876   -0.0388558  -0.156213 
H  1.48817    4.2889     4.14598  -0.0972342   0.293012   -0.0460827
H  4.42362    1.39362    5.21065   0.226828   -0.131362    0.143998 
H  3.50088   -0.137046   3.54645   0.0457946  -0.00407431 -0.128098 
H -0.889936   0.852921  -0.903047 -0.141394    0.131082    0.169068 
H -1.68332   -0.512446  -2.70667   0.200703    0.0429604  -0.196837 
36
Energy=-233.665815208 Properties=species:S:1:pos:R:3:forces:R:3
C  1.09586   0.0678816 -5.81276   0.0281933  -0.399386   0.250986  
N  0.300628 -0.601096  -4.79664   0.435496    0.188207   0.0365159 
C -0.906407 -1.27611   -5.19493   0.238742   -0.301526  -0.00965766
C  0.662425 -0.468992  -3.47486   0.24937     0.455761   0.264792  
C  1.11364   0.756653  -2.92936  -0.391933   -0.960051  -0.197315  
C  1.42511   0.850069  -1.60042   0.147749    0.601647   0.517721  
C  1.408    -0.240411  -0.729962 -1.16491     0.0242925 -0.940194  
C  1.61285  -0.177599   0.680171  0.615222    0.4428     0.968391  
C  1.30576   0.790962   1.58035   0.381391   -0.447642  -0.437549  
C  1.64858   0.737724   2.99673  -0.0291233  -0.569326  -0.146721  
C  2.30812  -0.347946   3.61276  -0.214614    0.192812   0.087676  
C  2.54348  -0.371766   4.97274  -0.00779148  0.25168   -0.3579    
C  2.12389   0.689318   5.76674  -0.223154    0.0318115  0.4073    
N  2.33252   0.678013   7.19592   0.0713156   0.499124  -0.590817  
O  2.15934   1.73516    7.77273  -0.0582168  -0.0981753  0.179458  
O  2.69317  -0.347948   7.72137   0.0718811  -0.361157   0.123952  
C  1.45655   1.77203    5.20437   0.314627   -0.38608   -0.641509  
C  1.26508   1.77859    3.83482  -0.292494    0.784884   0.266232  
C  0.993692 -1.46386   -1.29346   0.442084    0.336335   0.243009  
C  0.643622 -1.56994   -2.61114  -0.0300376  -0.303298  -0.273255  
H  0.865545 -0.372166  -6.78036  -0.162607    0.141859  -0.0628133 
H  2.13813  -0.17883   -5.60487   0.170683    0.191616   0.00214888
H  1.00631   1.1589    -5.86717  -0.271244   -0.145889   0.0673217 
H -1.26146  -1.99988   -4.43266   0.210677    0.683722  -0.352373  
H -1.65991  -0.510265  -5.4027   -0.331949   -0.264889  -0.0047195 
H -0.694789 -1.84061   -6.11024  -0.207177    0.0135231  0.0292458 
H  1.13589   1.65161   -3.50328   0.0565825   0.303233  -0.506271  
H  1.69193   1.83877   -1.23236   0.0651348  -0.242717   0.122431  
H  2.16633  -1.04488    0.997037 -0.0517807  -0.282852   0.483544  
H  0.755614  1.66225    1.23135   0.133917   -0.114934   0.187713  
H  2.60802  -1.19659    3.03124   0.131915   -0.138641  -0.157275  
H  3.08771  -1.17678    5.42333   0.0455442  -0.269397   0.139604  
H  1.12393   2.58086    5.81931  -0.071852    0.213822   0.178436  
H  0.799892  2.65349    3.39988  -0.116388   -0.0579266 -0.0442011 
H  0.96195  -2.34136   -0.675024  0.0200771  -0.18955    0.18023   
H  0.418285 -2.55713   -2.9998   -0.205333    0.176308  -0.0141381 
36
Energy=-232.91102632 Properties=species:S:1:pos:R:3:forces:R:3
C  7.04151  -0.826588   0.384412   -0.318033   0.279875    1.05667    
N  6.1123    0.260364   0.121711    0.513521  -0.611254   -0.044163   
C  6.66697   1.56641   -0.118645   -0.310135   0.0244871  -0.235807   
C  4.75817   0.0156771  0.165521   -0.294091  -0.384949    0.212047   
C  4.15952  -0.764705   1.18336     0.278598   0.678878   -0.914723   
C  2.804    -0.948474   1.20799    -1.15308   -0.611739    0.268256   
C  1.94699  -0.471559   0.215402    0.828031   2.82552    -0.603526   
C  0.503927 -0.373645   0.110407   -1.49359   -1.42247     0.813178   
C -0.459529  0.578874   0.0255783   0.796216   0.335467   -1.14885    
C -1.9012    0.42965   -0.271074    0.362088  -0.386136    1.4312     
C -2.84723   1.40218    0.119278    0.226275  -0.286528   -0.0910048  
C -4.20045   1.12975    0.128588    0.265538  -0.0397183  -0.41985    
C -4.65616  -0.127972  -0.249376   -0.211758  -0.459528   -0.0579998  
N -6.0628   -0.455208  -0.242516    0.360212   0.699644    0.389135   
O -6.82994   0.4339     0.0757045  -0.0959071 -0.0682354  -0.0766448  
O -6.38793  -1.58297   -0.52747    -0.118095  -0.28912    -0.138662   
C -3.75852  -1.12104   -0.626124    0.480932   0.711705   -0.109384   
C -2.41252  -0.805014  -0.65449    -0.0556548 -0.863487   -0.388713   
C  2.5595    0.271689  -0.813403    0.266464  -0.044704    0.318258   
C  3.90811   0.497017  -0.836565    0.446076   0.0710364  -0.401018   
H  6.56565  -1.79281    0.233127   -0.0533585  0.0599881  -0.283485   
H  7.25369  -0.754001   1.45217     0.579639  -0.330838    0.324907   
H  7.99356  -0.789585  -0.157384   -0.481944   0.300982   -0.157459   
H  7.59696   1.75702    0.455585   -0.487839  -0.378167   -0.36174    
H  6.83925   1.63873   -1.19686     0.388468   0.515734   -7.71919e-05
H  5.93212   2.31995    0.186962    0.132216  -0.0650091  -0.146058   
H  4.72233  -1.14908    1.99964     0.471615  -0.188439    0.270624   
H  2.40323  -1.49468    2.0596     -0.14366    0.0886888  -0.171017   
H  0.225095 -1.41239    0.157162   -1.18615   -0.479301    0.0050667  
H -0.150858  1.62154   -0.00876531  0.134641  -0.0356801   0.268543   
H -2.52193   2.36736    0.452292    0.188934   0.257877    0.0541705  
H -4.91324   1.88895    0.379221   -0.180514   0.164279    0.182231   
H -4.11103  -2.09127   -0.904297   -0.114716  -0.253874   -0.0872597  
H -1.72845  -1.56541   -1.00785     0.0428612 -0.00186755  0.13055    
H  1.95336   0.663672  -1.60865    -0.150421   0.0576919  -0.138834   
H  4.32481   1.00178   -1.70141     0.0866151  0.129195    0.251434   
36
Energy=-232.662473449 Properties=species:S:1:pos:R:3:forces:R:3
C  6.9555    -0.877225  -0.0956528  0.31616    0.402831   0.345981 
N  6.01906   -0.38157    0.900058  -0.0695862 -0.855533  -0.505939 
C  6.52084    0.0428948  2.18049   -0.225062   0.339192  -0.178593 
C  4.67409   -0.4561     0.61552   -0.328561  -0.315138  -0.24884  
C  4.09332   -1.5784    -0.0220611  0.0271068  0.982897   0.662571 
C  2.74498   -1.62468   -0.249406  -1.33752   -0.526241  -0.44701  
C  1.88161   -0.567071   0.0390411  0.414093   2.98102    1.57089  
C  0.456791  -0.292534  -0.0481747 -0.78623   -2.06855   -1.05571  
C -0.377979   0.77657   -0.102128   1.24729   -0.338596  -1.10909  
C -1.75737    0.698567  -0.633114  -0.255772   0.480091   1.00681  
C -2.36512    1.52983   -1.59893    0.471268  -0.114083   0.551717 
C -3.73157    1.52908   -1.79465    0.149154  -0.387024   0.131451 
C -4.54042    0.69828   -1.02788   -0.253726   0.0876746  0.264018 
N -5.97577    0.695624  -1.18898    0.346876  -0.46419   -0.13968  
O -6.53039   -0.3761    -1.03382   -0.0388779  0.130416   0.138273 
O -6.52885    1.72524   -1.49355   -0.0295745  0.300985  -0.109126 
C -3.98588   -0.12548   -0.054341   0.499206   0.0964142 -0.627417 
C -2.61098   -0.123295   0.0940294 -0.469268  -0.793439   0.315619 
C  2.47766    0.560338   0.638782   0.949252  -0.174172  -0.110552 
C  3.8176     0.611532   0.907144   0.322814   0.41865    0.193766 
H  7.89678   -1.09843    0.402333   0.043749  -0.315999  -0.0550171
H  7.15344   -0.0389901 -0.76542    0.102696   0.0166196 -0.413625 
H  6.64304   -1.73455   -0.702835  -0.125466   0.233215   0.450867 
H  6.35637   -0.703106   2.9851     0.193163   0.148788  -0.396656 
H  7.5846     0.263451   2.0492    -0.224694  -0.0189094  0.353151 
H  5.98905    0.957423   2.46696    0.243364  -0.0785495  0.141365 
H  4.66119   -2.44631   -0.256731   0.401068  -0.319177  -0.118848 
H  2.35532   -2.54785   -0.673784  -0.138532   0.170628  -0.0365239
H  0.0662732 -1.28331   -0.205636  -1.29667   -0.274947  -0.456027 
H  0.0404742  1.76561    0.0719577 -0.260052  -0.0141769 -0.314226 
H -1.77036    2.2082    -2.17718    0.267948   0.122511  -0.158002 
H -4.17808    2.12702   -2.56301   -0.102117   0.249241  -0.135418 
H -4.61166   -0.754166   0.542449  -0.197323  -0.166438   0.16023  
H -2.18509   -0.812584   0.811331   0.0377428  0.162859   0.107002 
H  1.86601    1.40882    0.88259    0.0332848  0.103182   0.0373767
H  4.2248     1.54139    1.28916    0.0727896 -0.202055   0.185213 
36
Energy=-232.799530416 Properties=species:S:1:pos:R:3:forces:R:3
C  1.29119    5.12324  -2.58218    0.990785    0.716903   -0.0970514 
N  2.23678    4.56744  -1.62643   -1.01841    -0.220797   -0.737744  
C  3.35056    5.36463  -1.18469   -0.1302     -0.160937    0.211474  
C  2.05242    3.25747  -1.24505   -0.135709   -0.670886   -0.0848186 
C  1.71394    2.23811  -2.16683    0.611878    0.720749    0.929639  
C  1.57917    0.942672 -1.74789   -0.34767    -1.33315     0.100423  
C  1.67383    0.555022 -0.410768  -0.335463    2.50027     0.990979  
C  1.46105   -0.693432  0.269162  -1.07989    -2.83956    -0.44595   
C  0.353702  -1.26529   0.807212   0.0602615   1.10585    -1.14029   
C  0.0568716 -2.66109   1.16526    1.42104    -0.37208     1.29385   
C -0.0922333 -3.00655   2.52599    0.0218069  -0.128229   -0.397694  
C -0.125643  -4.32404   2.93662   -0.393428    0.0242319  -0.297891  
C -0.0074385 -5.34443   2.00001    0.174895   -0.271668   -0.365884  
N -0.0241497 -6.73505   2.38948   -0.0433426   0.490017    0.628669  
O -0.489104  -6.9888    3.48479    0.027452   -0.0628468  -0.109063  
O  0.436929  -7.54946   1.626      0.00591888 -0.141259   -0.223707  
C  0.156894  -5.04977   0.65092   -0.321655    0.625022    0.464892  
C  0.154464  -3.72036   0.270104   0.09054     0.0441539  -0.805102  
C  1.97348    1.58525   0.502935  -0.116875   -0.174561   -0.48594   
C  2.14756    2.88015   0.0992175  0.162996    0.614848    0.047639  
H  1.59893    4.85005  -3.58896   -0.226859   -0.120425   -0.423978  
H  1.43118    6.20228  -2.50179   -0.313194    0.1281     -0.102223  
H  0.226036   4.90472  -2.44437    0.470888   -0.322243    0.343001  
H  3.66561    6.12298  -1.93076   -0.41839    -0.443714    0.39636   
H  3.04645    5.83086  -0.242569   0.465153    0.44196     0.0461404 
H  4.2063     4.70318  -1.00741   -0.116572    0.13612     0.066239  
H  1.6462     2.42626  -3.21126   -0.0911331   0.31137    -0.458328  
H  1.39318    0.199157 -2.52041   -0.109117   -0.0583458   0.253075  
H  2.3619    -1.27272   0.160502   0.202778   -0.808177    0.226471  
H -0.539828  -0.654288  0.916209   0.0807856   0.256225   -0.0803079 
H -0.146764  -2.2408    3.27362   -0.0235191   0.281139    0.118639  
H -0.288161  -4.57636   3.96482    0.0837932  -0.0812551   0.298299  
H  0.260112  -5.83646  -0.0656466  0.0115896  -0.217143   -0.193448  
H  0.221131  -3.50397  -0.788082   0.159097    0.102782    0.00566067
H  2.05691    1.35093   1.54773   -0.0544628  -0.078025    0.223536  
H  2.28984    3.63657   0.863399   0.234228    0.00556916 -0.195557  
36
Energy=-232.724796879 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82207  -1.83767  -0.0888843 -0.860858  -0.218212  -0.255156 
N  5.89923  -1.17358   0.81605    0.58308   -0.870221  -0.0405017
C  6.36181  -0.909834  2.15319   -0.126757   0.561153  -0.07179  
C  4.60858  -0.911873  0.414577  -0.411991  -0.256357  -0.502321 
C  3.83667  -1.84502  -0.318055   0.385172   0.972933   0.691868 
C  2.54423  -1.5563   -0.661669  -1.1569    -0.0143417 -0.615681 
C  1.93809  -0.326359 -0.40287    1.10557    0.411025   2.7713   
C  0.562935  0.115175 -0.497039  -2.3282    -0.350402  -1.03541  
C -0.485339  0.355416  0.331298   2.08473   -0.167171   0.303874 
C -1.84433   0.828172  0.0525139 -0.689098  -0.543301  -1.5644   
C -2.83006  -0.111955 -0.318509   0.215068   0.432109  -0.0281578
C -4.07037   0.285314 -0.776013  -0.0639483  0.277312   0.444594 
C -4.36823   1.63897  -0.882217   0.123128   0.435299  -0.154971 
N -5.64749   2.09737  -1.37129   -0.124255  -0.740463   0.0969072
O -6.61627   1.42615  -1.06928    0.0945446  0.0790311 -0.067595 
O -5.67856   3.09086  -2.05743    0.0977095  0.25568    0.03436  
C -3.42176   2.59957  -0.542634   0.0803003 -0.774934   0.207965 
C -2.20073   2.16742  -0.0581614  0.469414   0.549426   0.284825 
C  2.72952   0.608814  0.293622  -0.0161723 -0.421588  -0.177852 
C  4.0112    0.326044  0.67756    0.62188    0.200345   0.0418858
H  7.41096  -1.1019   -0.631816   0.336221   0.180641   0.0453833
H  6.20658  -2.34598  -0.832656   0.267387  -0.136329  -0.093661 
H  7.48375  -2.57935   0.373039  -0.243817   0.268829   0.154523 
H  5.67221  -1.28732   2.93607    0.332706  -0.0136664 -0.446645 
H  7.35629  -1.3571    2.24493   -0.309309   0.137349   0.251431 
H  6.43528   0.176732  2.27651    0.224665   0.011962   0.35289  
H  4.19804  -2.8201   -0.540434   0.326063  -0.439394  -0.0920787
H  1.985    -2.34746  -1.15716   -0.100189   0.217891   0.037468 
H  0.430592  0.194462 -1.56246   -1.04972    0.34695   -0.598976 
H -0.327348  0.257158  1.40321    0.22562   -0.148209   0.0531252
H -2.61458  -1.16107  -0.283525   0.161425  -0.248127   0.071286 
H -4.82817  -0.435084 -1.00848   -0.173816  -0.199005  -0.170337 
H -3.64928   3.6399   -0.637213  -0.0589571  0.288455  -0.0212557
H -1.49452   2.92273   0.260902   0.126723  -0.0294341 -0.107779 
H  2.32033   1.57554   0.520517  -0.129946   0.182834   0.0376111
H  4.59294   1.1203    1.13267   -0.0174829 -0.238069   0.163265 
36
Energy=-233.301589594 Properties=species:S:1:pos:R:3:forces:R:3
C -0.863986 -4.29019  -3.16207   -0.185351   0.943107   -0.0182895
N -1.01458  -4.0062   -1.74478   -0.451105  -0.390332   -0.472623 
C -1.8848   -4.87494  -0.996894   0.417902   0.0766416   0.392903 
C -0.404111 -2.90163  -1.19459    0.147427   0.520975   -0.385991 
C -0.38834  -1.64188  -1.83968   -0.0402718 -0.728673    0.82837  
C  0.196944 -0.562379 -1.2364     0.324957   0.746677   -0.270078 
C  0.878075 -0.63865  -0.0209227 -0.256231  -1.34973    -0.408999 
C  1.56456   0.422297  0.629626   0.73505    2.11269     0.11117  
C  2.13098   1.51881   0.0643146 -0.901567  -0.657956   -0.623305 
C  2.70405   2.7242    0.668706   0.99916   -0.339787    1.51389  
C  4.03519   2.68501   1.13743   -0.435302   0.18308     0.0588607
C  4.57002   3.71938   1.87875   -0.19147    0.182821   -0.215588 
C  3.79038   4.82984   2.18112   -0.181782   0.0535937   0.279821 
N  4.31253   5.9148    2.97887   -0.129754   0.131058   -0.526335 
O  3.87092   7.02156   2.7332    -0.0201053 -0.107784    0.17998  
O  5.16218   5.67417   3.80286    0.167388  -0.155812    0.119768 
C  2.46928   4.90346   1.75316    0.57169   -0.463682   -0.448416 
C  1.9748    3.86453   0.986026  -0.703378   0.131696   -0.326996 
C  0.888479 -1.90683   0.593588  -0.0858982  0.575254   -0.146314 
C  0.278204 -2.99001   0.0240587 -0.0758492 -0.474497    0.0222301
H  0.150892 -4.61244  -3.38364    0.153865  -0.301947    0.0309939
H -0.999446 -3.33464  -3.67098   -0.08      -0.117887   -0.454713 
H -1.5828   -5.00512  -3.57857    0.140748   0.160694    0.524068 
H -2.93077  -4.87167  -1.36689    0.538735  -0.0220314  -0.0582827
H -1.44535  -5.87595  -1.04496   -0.443997  -0.217145    0.162528 
H -1.90363  -4.53198   0.0439026 -0.0281648 -0.176256   -0.17703  
H -0.902667 -1.47406  -2.75517   -0.260072  -0.0933386  -0.490962 
H  0.106363  0.391092 -1.753      0.167744  -0.0546855   0.196932 
H  1.55946   0.316283  1.70092    0.246005   0.184321    0.330995 
H  2.13274   1.59559  -1.02091   -0.149608  -0.184689   -0.0620396
H  4.64667   1.82471   0.952319   0.0842518 -0.250777   -0.157674 
H  5.59538   3.7024    2.18798    0.252405  -0.0598706   0.19004  
H  1.86823   5.75308   1.99786   -0.15912    0.235853    0.0583996
H  0.965849  3.96023   0.606702  -0.082076  -0.147079    0.096903 
H  1.39909  -2.03089   1.53026    0.176417  -0.00923428  0.182429 
H  0.398507 -3.95385   0.506662  -0.262643   0.0647337  -0.0366489
36
Energy=-232.919909237 Properties=species:S:1:pos:R:3:forces:R:3
C -0.991952   2.8803   -4.53157   0.353331    1.72405   -0.000730862
N -0.642446   3.3465   -3.19309  -1.4557      1.69161   -1.38247    
C -0.852748   4.74772  -2.78905   0.374957   -0.855153  -0.10081    
C -0.0947725  2.47237  -2.29896   1.38134    -0.69723    1.59092    
C -0.836118   1.44386  -1.66717   2.16916     0.280046   0.305266   
C -0.208615   0.55102  -0.793844 -0.534424    0.386145  -0.0373488  
C  1.14826    0.679564 -0.409752 -1.66932     0.322035  -1.09805    
C  1.81069   -0.194959  0.476423 -0.432786   -1.7684     1.04393    
C  1.46453   -1.45936   0.869818 -0.607511    0.449906  -0.477486   
C  2.11709   -2.29848   1.83686   0.801192    0.0101847 -0.301964   
C  3.18758   -1.85759   2.63374  -0.550957   -0.0977091 -0.00201682 
C  3.72639   -2.61202   3.6294    0.748329   -0.0488589  1.1741     
C  3.35158   -3.9256    3.79549  -1.23511    -1.13319   -1.27254    
N  3.87286   -4.76863   4.82025  -0.167065    1.097      0.269795   
O  4.43294   -4.19247   5.73751   0.232943   -0.255424   0.0768945  
O  3.67425   -5.95445   4.75503   0.0405794  -0.590586  -0.0438574  
C  2.39086   -4.44166   2.90735  -0.265683   -0.216625  -0.0818075  
C  1.76502   -3.64339   1.9491    0.818418   -0.411614   1.64125    
C  1.81287    1.76934  -0.969814  0.80551     0.231801   0.35948    
C  1.26136    2.63927  -1.87007  -1.1242     -0.734923  -0.633105   
H -0.0917189  2.92422  -5.196    -0.441996   -0.0256005  0.29921    
H -1.78558    3.51868  -5.03123   0.70054    -0.909167   0.837592   
H -1.25424    1.87312  -4.3727   -0.683979   -1.1966    -0.500083   
H  0.0473529  4.98208  -2.28276   1.06894     0.840491   0.536783   
H -1.00453    5.46252  -3.60073  -0.0342486  -0.539414  -0.0492338  
H -1.63004    4.8719   -2.02831  -0.405062   -0.271962  -0.300151   
H -1.87335    1.4516   -1.80193  -1.17129    -0.382763  -0.324626   
H -0.855133  -0.174053 -0.300474  0.335093    0.0133194 -0.131372   
H  2.66549    0.224399  0.937622  0.88566     0.314741   0.241075   
H  0.587114  -1.97999   0.46955   0.229267    0.536178  -0.224767   
H  3.5272    -0.874279  2.50253   0.356804    1.11315   -0.0319953  
H  4.4179    -2.28213   4.40427   0.0863985   0.46517   -0.555871   
H  2.07817   -5.48439   3.0055    0.208287    0.352333   0.00901911 
H  0.969043  -4.10076   1.43173  -0.63303    -0.0991556 -0.756539   
H  2.83921    1.95626  -0.664775 -0.00516049 -0.15266   -0.0856304  
H  1.93271    3.30659  -2.37354  -0.17921     0.558874   0.00713477 
36
Energy=-231.875762654 Properties=species:S:1:pos:R:3:forces:R:3
C -4.02135    2.39354   1.5329     1.35804   -0.256817  -1.26838  
N -3.49192    1.06145   1.25218   -0.687     -0.704365   0.155138 
C -4.21414   -0.198808  1.51539    0.126381   1.48774    0.731066 
C -2.22185    0.923782  0.771053   2.65242   -0.677369  -0.381425 
C -1.86359    1.22034  -0.566969   1.38418   -0.749364   1.83977  
C -0.536331   1.10196  -0.988834   0.504274  -0.489083  -0.260722 
C  0.48934    0.587709 -0.158948  -1.89882   -0.952959   0.84961  
C  1.90309    0.303802 -0.272714   2.00131   -1.21469   -2.09092  
C  2.64675   -0.835069 -0.425138  -2.43085    0.24913    0.586502 
C  4.04689   -1.0628   -0.68983    1.3782     0.75515    0.204478 
C  4.50644   -1.60204  -1.90366   -0.527882   0.430564   0.555688 
C  5.81871   -1.60014  -2.26249    1.07285   -0.103224  -0.883692 
C  6.79014   -1.21387  -1.36769   -0.615048   0.840429   1.35883  
N  8.17246   -1.13893  -1.71303   -0.0577582 -0.76338    1.12749  
O  8.92534   -1.15199  -0.753856   0.384513   0.283898  -0.302435 
O  8.50937   -1.17177  -2.86858   -0.0199132  0.181856  -0.454257 
C  6.36832   -0.816194 -0.0862711  0.27857    0.0682158  0.196521 
C  5.01778   -0.723147  0.252165   1.3486    -0.0187415 -1.21101  
C  0.0728721  0.205592  1.11523   -0.0480567 -0.400891   0.57881  
C -1.20001    0.350986  1.59486   -0.842148   1.31081   -0.722041 
H -4.07798    2.95324   0.564738  -0.0416594 -0.139772   0.591564 
H -3.37488    3.01998   2.22332   -0.71864   -0.95338   -0.445137 
H -4.99745    2.20067   1.8771    -1.05753    0.462887   0.721496 
H -5.12928    0.200984  1.86769   -1.48364   -0.170602   0.283719 
H -4.41297   -0.856266  0.666253   0.458269   0.356123  -0.162857 
H -3.83134   -0.780626  2.35995    0.501488  -0.0350376 -0.22861  
H -2.64188    1.42554  -1.23498   -0.66592    0.627378  -0.850596 
H -0.348884   1.28881  -2.04575    0.210509   0.0909546  0.256984 
H  2.41192    1.2208   -0.412192   1.00052    0.871332  -0.248899 
H  2.22376   -1.83642  -0.285437  -0.748154   0.377324  -0.205282 
H  3.7935    -1.94609  -2.59126   -0.874488  -0.283305  -0.847794 
H  6.23224   -1.82102  -3.24619   -0.675311  -0.314695   0.0133352
H  7.11525   -0.512753  0.651775  -0.199113  -0.146791  -0.326118 
H  4.81734   -0.287746  1.19061   -0.576667   0.201823   0.757361 
H  0.802465  -0.253779  1.77706   -0.0108673  0.129028  -0.0526223
H -1.34087    0.207372  2.64797   -0.480641  -0.350181   0.134428 
36
Energy=-231.917148169 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83101  -0.334831   1.56157    1.50152    0.636315  -1.72127  
N  6.13494   0.0860204  0.349226   1.67643   -0.641603  -0.331154 
C  6.80845   0.760408  -0.775012  -0.445408   0.0226427  0.767432 
C  4.79595  -0.157671   0.243143  -2.35353    0.29194   -0.567033 
C  4.2584   -1.44968    0.0232533 -1.27065    2.00329    0.2744   
C  2.87515  -1.64257   -0.0316909 -0.548887  -0.129365  -0.396116 
C  1.9489   -0.572658   0.0184599  1.02951    1.85716   -0.254626 
C  0.507079 -0.401307   0.0682878 -1.71804   -1.15272   -0.691227 
C -0.445123  0.4744    -0.378628   2.22901    0.637827  -0.122182 
C -1.8882    0.456648  -0.336203  -0.82079   -0.818389   0.887272 
C -2.69078   0.610388  -1.4797     0.727439  -0.154909   0.48157  
C -4.02575   0.348407  -1.48535   -1.2527    -0.329828  -0.573285 
C -4.69216   0.07584   -0.312678   1.06675   -0.477279   1.37676  
N -6.0771   -0.263718  -0.265257   0.0418818  1.17648    0.601777 
O -6.65328   0.154286   0.724846  -0.295805  -0.42243    0.0197835
O -6.59855  -0.822913  -1.19546    0.0172306 -0.309152  -0.347066 
C -3.93751   0.0699467  0.874156  -0.235004  -0.0118721  0.267871 
C -2.55259   0.240691   0.870986  -1.63995   -0.52386   -0.750788 
C  2.5237    0.692681   0.125712   0.484585   0.889612  -0.185667 
C  3.86604   0.931432   0.237639   0.802447  -1.14459    0.59174  
H  7.42299   0.523417   1.96996   -0.37418   -0.479056  -0.243184 
H  7.57501  -1.16939    1.36911   -0.873952   0.565447   0.314762 
H  6.05304  -0.566854   2.23191   -0.451599  -0.650368   0.947122 
H  6.70357   1.77968   -0.507581   0.471853   1.65197   -0.0828517
H  7.86874   0.528665  -0.897014  -0.284575  -0.350902   0.242292 
H  6.29274   0.679823  -1.73724   -0.0274343 -0.662393   0.315263 
H  4.93471  -2.21677   -0.196426   0.586049  -1.09284    0.104073 
H  2.53901  -2.6526    -0.264004  -0.144888   0.188804   0.222178 
H  0.15505  -1.30905    0.482193  -1.21119   -0.998563   0.415133 
H -0.191101  1.45025   -0.80796    0.705074  -0.384161  -0.273944 
H -2.21962   0.860798  -2.38234    0.593572   0.181816  -1.09206  
H -4.67537   0.260317  -2.35579    0.608685   0.38805   -0.23257  
H -4.43792  -0.13328    1.82441    0.083073   0.093829  -0.380874 
H -2.0771    0.0839893  1.79823    0.755955   0.0750388  0.607216 
H  1.86627   1.558      0.106634   0.0948151 -0.151423   0.150667 
H  4.16062   1.9243     0.515028   0.472724   0.225478  -0.341415 
36
Energy=-232.313236581 Properties=species:S:1:pos:R:3:forces:R:3
C -3.67793  -0.578601   3.30379   -0.354585   1.82935     1.31802  
N -2.81451   0.522024   2.88562   -1.6414     0.563391    0.65952  
C -3.10279   1.94227    3.16263   -0.235532  -1.12448     0.499333 
C -1.721     0.237838   2.11946    1.69603    0.218535   -1.82442  
C -0.558608 -0.390038   2.63055   -0.561548   0.665541   -2.1464   
C  0.512169 -0.695729   1.7858     0.509572   0.512595   -0.111938 
C  0.548911 -0.310259   0.423731  -1.1823     0.905322    1.88862  
C  1.5536   -0.394386  -0.593386   3.37144   -0.00252427 -0.060495 
C  2.80586   0.155771  -0.642907  -0.773649   0.819463    1.17528  
C  3.87005   0.0536329 -1.6148    -0.47388   -0.57643    -1.21034  
C  5.23497   0.206975  -1.31674   -0.884301  -0.225041    0.188021 
C  6.22367  -0.14192   -2.18367    1.31176   -0.377328   -0.377965 
C  5.92598  -0.511921  -3.4752    -1.8806     0.191458   -0.720488 
N  6.91884  -0.890679  -4.42568    0.133948  -0.646329    0.722525 
O  7.87542  -1.49904   -3.97639    0.102792   0.269482   -0.161193 
O  6.72086  -0.657862  -5.59036   -0.042682   0.160716   -0.461943 
C  4.57014  -0.523067  -3.84896   -0.0875607 -0.0224158  -0.361566 
C  3.54871  -0.261409  -2.93497    1.80971   -0.662829   -0.67199  
C -0.567672  0.401336  -0.0119969 -0.189191   0.140666   -0.623785 
C -1.6638    0.678625   0.758084  -0.192809  -1.1161      1.2213   
H -4.73783  -0.220235   3.3484     0.740809  -0.247668   -0.0728326
H -3.42756  -0.956573   4.34374   -0.081321   0.109552   -1.07696  
H -3.58572  -1.28643    2.52989   -0.0332149 -1.29937    -0.388767 
H -2.24873   2.21894    3.72429    1.04738    1.03502     0.550852 
H -3.22007   2.63246    2.32436   -0.112864  -0.499224   -0.224591 
H -3.93542   2.0574     3.8639    -0.149917  -0.294192   -0.439939 
H -0.500301 -0.51444    3.66746    0.109199  -0.61067     1.10062  
H  1.39426  -1.12247    2.26218   -0.136647  -0.0974022  -0.329558 
H  1.31545  -1.09243   -1.35185   -0.24297   -0.555654   -0.894589 
H  3.14908   0.902244   0.0824338 -0.648165  -0.427861    0.509211 
H  5.49581   0.529494  -0.353728   0.307769   0.278903    1.18964  
H  7.28769  -0.232197  -1.96651   -0.286272   0.458099    0.531307 
H  4.29987  -0.802693  -4.87045    0.2025     0.133375    0.312169 
H  2.5713   -0.429243  -3.29124   -0.938281   0.120756    0.0165903
H -0.570135  0.777909  -1.03158    0.0201318 -0.128222    0.0107395
H -2.53133   1.05181    0.250503  -0.233361   0.501513    0.265994 
36
Energy=-232.690591496 Properties=species:S:1:pos:R:3:forces:R:3
C  3.60522   4.37263   -2.92138   -0.856957   0.280697   1.75314  
N  4.20325   3.43632   -1.97299    0.644192   0.712     -0.649494 
C  5.64718   3.42819   -1.67279   -1.05438    0.586202  -0.355594 
C  3.42559   2.45395   -1.43104   -0.576621  -2.2157     0.6975   
C  2.4634    2.69641   -0.420102   0.380076  -1.95492   -0.916987 
C  1.66532   1.65598    0.0638185  0.351058   0.453057   0.196978 
C  1.83666   0.308305  -0.335644   0.135871   2.15084   -0.261218 
C  1.04431  -0.761925   0.129145  -1.9383    -0.596635   1.39113  
C -0.220753 -0.754688   0.651496  -0.136697   1.43135    0.282494 
C -0.990294 -1.77522    1.32548    0.883544  -0.913314  -0.0887171
C -2.38943  -1.76689    1.45852    0.700361   0.18659   -0.354643 
C -3.0985   -2.85314    1.86851   -1.13108   -0.705707   0.0931153
C -2.45452  -3.97524    2.33725    1.60586   -0.164286  -0.381695 
N -3.14667  -5.16153    2.72367    0.745726   0.506693   1.05886  
O -2.55285  -5.83388    3.54972   -0.187658  -0.502912  -0.149061 
O -4.26051  -5.37299    2.31807   -0.393391  -0.0390035 -0.379126 
C -1.04849  -3.95146    2.36218    0.276864  -0.229043   0.11689  
C -0.31765  -2.8783     1.85094   -1.54716   -1.43268    0.317262 
C  2.86676   0.0970107 -1.25064    0.247523  -0.90438   -0.0884705
C  3.63961   1.08562   -1.79541   -0.79716    1.23817    0.152069 
H  3.47159   5.35257   -2.39632   -0.0163911 -0.295536  -0.459175 
H  2.57524   4.06467   -3.28378    1.46633    0.020204   0.341662 
H  4.33614   4.48038   -3.67144    0.343233   0.315015  -1.34117  
H  5.65333   3.19065   -0.64081    0.428532  -0.539402   1.15739  
H  6.28668   2.7224    -2.20731   -0.297692   0.0174318 -0.338316 
H  6.0757    4.43439   -1.72028   -0.23695   -0.0826053 -0.459351 
H  2.4539    3.64946    0.0108061 -0.416379   1.13433    0.356759 
H  0.991395  1.90719    0.882268  -0.0190955 -0.225975  -0.291872 
H  1.54749  -1.69254    0.126441   0.346475  -0.964217  -0.201201 
H -0.823421  0.158166   0.719529   0.586471   0.22366   -0.579764 
H -2.90856  -0.909447   1.1507    -0.628867   0.991943  -0.478412 
H -4.17835  -2.99089    1.81949    0.114795   0.741465  -0.0272689
H -0.506032 -4.82281    2.7379    -0.290478   0.267205  -0.0885072
H  0.724335 -3.02666    1.79908    0.880128   0.287229  -0.0380418
H  3.08706  -0.924939  -1.54804   -0.167502   0.0316058 -0.0559843
H  4.25514   0.815348  -2.63062    0.555719   0.190625   0.068827 
36
Energy=-232.053463895 Properties=species:S:1:pos:R:3:forces:R:3
C -0.417677   4.92285    -2.8408   -1.82042    -0.436446  -0.124676  
N -0.650207   3.49288    -3.02015  -1.15448    -0.267006  -1.41919   
C -1.63153    2.91357    -3.95844  -0.0261269   1.22513    1.01137   
C  0.0578679  2.59333    -2.27653   0.689444   -1.77066    1.5536    
C  1.43016    2.31756    -2.49413  -1.34025    -0.978718   1.74283   
C  2.11234    1.4181     -1.66998   0.268235   -0.565964   0.0140498 
C  1.46807    0.662579   -0.660387 -1.95057    -0.0558213 -0.33267   
C  1.84042   -0.273921    0.38558   1.70318    -1.17029   -0.170425  
C  1.36176   -1.42613     0.948242 -1.63093     0.741455  -0.440604  
C  1.92665   -2.27165     1.97478   1.15599     0.910818   0.19674   
C  1.26537   -3.3114      2.65078   0.117941    0.49179   -0.84227   
C  1.91667   -4.2179      3.42852   0.0748997  -1.06858    0.734253  
C  3.25044   -4.05697     3.72634   0.684152    1.10014   -0.681439  
N  3.97559   -5.01128     4.50016   0.739029    1.15468   -0.140608  
O  5.18309   -4.99611     4.33064   0.00396735 -0.423502   0.117986  
O  3.39151   -5.67193     5.32008  -0.392962   -0.535625   0.136645  
C  3.90273   -2.93329     3.18784   0.422727    0.0766708 -0.12733   
C  3.26314   -2.05651     2.31073   0.574664   -1.83133    1.26159   
C  0.0961426  0.883765   -0.551445 -1.07059    -0.0329527 -0.165652  
C -0.608046   1.7907     -1.29507   0.872204    1.15963   -0.481404  
H -0.810052   5.24867    -1.84396   0.181821   -0.159997  -0.506116  
H -0.945866   5.56369    -3.61372   0.884242   -0.932241   0.696181  
H  0.632915   4.99127    -2.83677   1.21288     0.884725  -0.153003  
H -2.04759    3.80828    -4.34293  -0.734909    0.746396  -1.03941   
H -1.24686    2.31241    -4.78515   0.415304   -0.0233905  0.398379  
H -2.47732    2.4047     -3.48512   0.352447   -0.325171   0.254285  
H  1.87029    2.73094    -3.34822   0.820095    0.640431  -0.700851  
H  3.14851    1.21206    -1.93647  -0.113172    0.02544    0.29624   
H  2.82286    0.00988595  0.656711  1.25245    -0.0895386  0.774441  
H  0.351241  -1.80131     0.750208  0.116652    0.453658  -0.571375  
H  0.238308  -3.43539     2.47981  -1.22071    -0.224275  -0.310669  
H  1.51707   -5.1495      3.82838  -0.610425    0.451502  -0.137069  
H  4.95983   -2.7704      3.41296  -0.384433   -0.133653   0.0175569 
H  3.88448   -1.33063     1.86634   0.189059    0.75253   -0.389953  
H -0.464271   0.287751    0.164137  0.122589    0.191374  -0.00924637
H -1.60881    2.00643    -0.976566 -0.403984    0.018787  -0.462183  
36
Energy=-232.173885027 Properties=species:S:1:pos:R:3:forces:R:3
C  0.135867  5.14036   2.3547      0.178281   -1.75409   -0.419357 
N  0.762766  4.83607   1.07114    -0.597291    1.72246    0.486751 
C  0.961126  5.88019   0.0487482  -0.113156   -0.504266   1.06773  
C  1.07828   3.54723   0.750409    0.00909635 -2.16217   -1.39874  
C  2.175     2.85353   1.31836    -1.46123    -0.686149  -1.67939  
C  2.42079   1.51906   0.983082    0.463235   -0.0494813 -0.463403 
C  1.67553   0.825721 -0.00130833 -1.87984     1.60303    1.21157  
C  1.63891  -0.577415 -0.310744    0.363827   -2.41776   -0.0634378
C  0.77612  -1.63983  -0.29843    -0.491352    2.43824    0.501506 
C  0.980283 -3.03346  -0.594254    0.648551   -0.765114  -0.66381  
C  1.52739  -3.44556  -1.82153     0.189489    0.264763   0.738119 
C  1.9017   -4.72991  -2.06884     0.732574   -1.11636   -0.73757  
C  1.60423  -5.73205  -1.17398    -1.21814     0.331547   1.64694  
N  1.97213  -7.09498  -1.37304     0.841142    0.570002  -0.230211 
O  2.92515  -7.27966  -2.11105    -0.20542    -0.238845  -0.0867904
O  1.38246  -7.94948  -0.763112   -0.295193   -0.375699   0.151879 
C  0.914466 -5.37016  -0.00291977 -0.0922571  -0.139828   0.195561 
C  0.616687 -4.04081   0.299277    0.798118   -1.10778   -0.818724 
C  0.675154  1.57855  -0.614068   -0.492807   -0.100767  -0.497193 
C  0.358844  2.86817  -0.285055    0.571844    0.446042   1.38575  
H  0.594129  4.48022   3.13446    -0.325487    0.453337  -0.523377 
H -0.981214  4.946     2.39213     1.00196     0.454818  -0.21607  
H  0.428804  6.13618   2.53068    -0.297776    1.22853    0.671069 
H  1.86292   5.56856  -0.410696    0.905186   -0.216372  -0.989613 
H  0.193844  6.00932  -0.717685   -0.281052   -0.128425   0.273151 
H  1.20841   6.84645   0.499879   -0.452304   -0.130576   0.213736 
H  2.83817   3.40907   1.90629     0.673392    0.340475   1.01481  
H  3.31644   1.07196   1.41325    -0.353276   -0.189923   0.0351432
H  2.64008  -0.786776 -0.581071    1.21315    -1.13397   -0.341093 
H -0.277864 -1.5379   -0.0158253   0.283057    0.650083   0.262724 
H  1.7265   -2.71167  -2.54348     0.311251    0.886635  -0.778265 
H  2.49686  -5.09214  -2.90671    -0.307319    0.622977  -0.233868 
H  0.653999 -6.14351   0.72425     0.104502    0.215708  -0.329065 
H  0.219812 -3.87539   1.26134    -0.474818    0.538594   0.687698 
H  0.109754  1.12002  -1.42118    -0.026455   -0.10271    0.184256 
H -0.554303  3.26115  -0.686601    0.0765276   0.553041  -0.258422 
36
Energy=-232.587107308 Properties=species:S:1:pos:R:3:forces:R:3
C  4.7151    -4.58459  -0.22759    -0.137773  -0.195772    2.34698   
N  3.32008   -4.45574   0.185398   -0.537219  -0.171264    0.975209  
C  2.44835   -5.55298   0.650152    1.37734    0.053553   -1.04018   
C  2.72101   -3.2334    0.0827664  -1.61687    1.87724    -0.64967   
C  2.98895   -2.16208   0.969942   -1.38988    0.205606   -1.76322   
C  2.37688   -0.918995  0.786343   -0.0232101 -0.422709    0.524369  
C  1.39329   -0.687354 -0.205654    1.31038   -1.09145     0.989244  
C  0.699387   0.52608  -0.400522   -0.182974   2.40646     1.1879    
C  0.862723   1.7128    0.261519    0.882842  -0.758759    0.802261  
C  0.134981   2.95973   0.224096   -1.05408    0.0187107  -0.680064  
C  0.75608    4.21945   0.172039   -0.118653  -0.7428     -0.120986  
C  0.0801273  5.3645   -0.11563    -0.0581274  1.32947    -0.350422  
C -1.29289    5.3645   -0.207205   -1.25586   -1.64278     0.490765  
N -2.05958    6.52778  -0.509722    0.914844  -0.0782707  -0.618692  
O -1.44758    7.43315  -1.0508     -0.191452   0.223957    0.171643  
O -3.24224    6.51876  -0.283641   -0.50777    0.0854506   0.193158  
C -1.95503    4.14054  -0.00326298 -0.321855  -0.0677218   0.0497658 
C -1.2594     2.94709   0.194036   -0.326587   1.75763    -0.758279  
C  1.07949   -1.798    -0.987301   -0.635161   0.105505   -0.572735  
C  1.68687   -3.01945  -0.884535    1.36068    0.255222    0.643575  
H  5.19899   -5.36237   0.416397   -0.177144   0.454727   -0.450224  
H  5.31421   -3.6328   -0.0785932  -1.03075   -0.989512   -0.390745  
H  4.66595   -4.93886  -1.2178      0.678152  -0.148813   -1.41407   
H  3.19182   -6.27181   0.878127    0.504691  -1.26443     0.708073  
H  1.83172   -5.38141   1.5351      0.224771   0.588871   -0.285771  
H  1.85198   -6.02288  -0.13843    -0.272527   0.4261     -0.138135  
H  3.57263   -2.37421   1.81161     0.967942   0.0537044   0.825874  
H  2.58551   -0.163457  1.54316    -0.0234847 -0.0192804  -0.359597  
H -0.0572891  0.499175 -1.13942    -0.649162   0.00217613 -0.712863  
H  1.60459    1.84467   1.05737     0.323149  -0.644357   -0.412302  
H  1.79809    4.25996   0.281693    1.25595    0.0205518   0.00232187
H  0.506962   6.3373   -0.358398    0.523256  -0.370238    0.378718  
H -3.04612    4.10761  -0.0592259   0.380087   0.124087    0.0474824 
H -1.85212    2.07585   0.200926   -0.148731  -0.945118    0.202702  
H  0.287411  -1.69882  -1.72495     0.111824   0.102342   -0.0387786 
H  1.49829   -3.72267  -1.67158    -0.156629  -0.538085    0.216678  
36
Energy=-231.976070114 Properties=species:S:1:pos:R:3:forces:R:3
C -1.03604    -2.06866    5.05238     0.831563   0.0469881 -1.61235  
N -0.890152   -0.75619    4.42851    -1.10353   -0.265391   1.52626  
C -1.64458     0.4112     4.92098     0.597336  -1.03044   -0.0272895
C -0.129665   -0.611746   3.3041      0.513679   0.635071  -2.41953  
C  1.28664    -0.63331    3.31835    -1.47041    0.239209  -1.84242  
C  2.00977    -0.524926   2.12715     0.317803   0.41505   -0.432821 
C  1.39379    -0.283667   0.875137   -1.83755    0.783377   0.756716 
C  1.79356    -0.155038  -0.51425     1.78928    0.963844  -1.05444  
C  1.5858      0.717535  -1.54804    -1.31315   -1.04728    2.42934  
C  2.23011     0.696591  -2.83513     1.37007   -0.489281  -0.848338 
C  2.01707    -0.244766  -3.85681    -0.269851   0.672049   0.872364 
C  2.56722    -0.127136  -5.09548     0.183173  -0.0685409 -1.58771  
C  3.50434     0.845873  -5.35739     0.503274   0.949707   1.66854  
N  4.10388     1.01151   -6.64039    -0.589987   0.577859  -0.400654 
O  3.33667     1.23858   -7.56063     0.22983   -0.349147   0.118885 
O  5.30547     0.998445  -6.71707     0.386181  -0.066305  -0.014761 
C  3.85407     1.7081    -4.30271     0.257774   0.180367  -0.300434 
C  3.22019     1.65272   -3.06082    -0.0599602 -0.28299   -1.84697  
C  0.00610107 -0.160498   0.921253   -0.831472   0.344845   0.0477858
C -0.752206   -0.311917   2.04972     0.678979  -0.943625   1.07488  
H -0.0583445  -2.60805    4.96882    -0.677343   0.357406   0.0600495
H -1.81029    -2.73945    4.56491     0.489661   0.816373   0.593186 
H -1.21353    -1.83144    6.06266    -0.569242  -0.429388   1.25058  
H -0.998655    1.21287    4.67289     0.381214   1.21165   -0.402033 
H -2.63356     0.603519   4.4994     -0.0490245 -0.395876  -0.0617116
H -1.69147     0.431401   6.01447    -0.206503  -0.457453  -0.107072 
H  1.7545     -0.628006   4.25385     0.7518    -0.369982   0.932849 
H  3.09438    -0.488694   2.22427    -0.165132  -0.161147  -0.234423 
H  2.54588    -0.884866  -0.657835    1.06223   -0.689898  -0.808654 
H  0.81951     1.50024   -1.51166     0.306127  -0.109556   0.44987  
H  1.34083    -1.02512   -3.67462    -0.854458  -0.864333   0.218645 
H  2.30879    -0.697714  -5.98717    -0.255302  -0.430262   0.610382 
H  4.60263     2.48584   -4.47434    -0.205163  -0.331891   0.0127819
H  3.46699     2.4303    -2.39382     0.0585965  0.392922   0.89229  
H -0.517774    0.0864346  0.00150657  0.0750461 -0.153963   0.0809488
H -1.81268    -0.392852   1.91423    -0.325544   0.350029   0.405247 
36
Energy=-232.208675681 Properties=species:S:1:pos:R:3:forces:R:3
C  4.98092    0.860374   4.17471  -0.692008    0.101945   2.14985  
N  3.67893    0.208301   4.28163   1.04444     0.0306373  1.94381  
C  3.20826   -0.431908   5.52351   0.4145      0.904987  -0.722834 
C  2.89929    0.124131   3.16422  -1.51098    -0.963269  -1.67988  
C  2.22021    1.23567    2.60752  -0.0327091  -2.13712   -0.648353 
C  1.47222    1.09554    1.43513  -0.118574    0.0358712  0.344842 
C  1.2608    -0.154816   0.804999  2.06272     1.43255    1.55415  
C  0.606321  -0.32143   -0.439246 -1.07309     1.03299   -2.88361  
C  0.791007   0.219788  -1.68273   1.16267     0.763732   1.35973  
C -0.0244224  0.222394  -2.875    -1.21415    -0.649757  -0.0647427
C  0.491578   0.0814874 -4.17471  -0.0557175  -0.0371386  1.00793  
C -0.293254  -0.168095  -5.25756  -0.51728    -0.427418  -1.44821  
C -1.66485   -0.128964  -5.15388  -0.684046   -0.0318541  2.23264  
N -2.55237   -0.428938  -6.22959   0.164292    0.957173  -0.865809 
O -3.00974    0.560261  -6.77667  -0.272491   -0.333595   0.068098 
O -2.7294    -1.56759   -6.57888  -0.00239074 -0.227974   0.182183 
C -2.21022    0.166137  -3.8915   -0.323657    0.0169519 -0.179753 
C -1.41056    0.325075  -2.75906  -0.347368   -0.678658  -1.67277  
C  1.85642   -1.23982    1.44607  -0.475476   -0.7263    -0.39224  
C  2.6418    -1.14966    2.56251   0.56068     1.49763    0.164826 
H  5.68092    0.409761   4.92354  -0.525326    0.273766  -0.550254 
H  4.93308    1.96852    4.41296   0.0653176  -0.955237  -0.516945 
H  5.31193    0.61919    3.20481   0.75297     0.337329  -1.0995   
H  2.16089   -0.474465   5.37302  -1.21555    -0.456242   0.0361838
H  3.57844   -1.43288    5.75556   0.354847    0.08917   -0.229429 
H  3.32939    0.224383   6.39123   0.472271   -0.0157572 -0.139601 
H  2.22007    2.12188    3.16313   0.192527    1.20292    0.299041 
H  0.930028   1.97984    1.1017    0.206302   -0.258379  -0.235888 
H -0.257018  -0.918875  -0.309044 -0.920212   -0.874787  -0.266019 
H  1.64163    0.868452  -1.92108   0.295385   -0.330889   0.753767 
H  1.53316    0.0907822 -4.29503   1.23804    -0.12134   -0.123914 
H  0.0340001 -0.473495  -6.25108   0.664777    0.327168   0.362165 
H -3.29611    0.21475   -3.77681   0.37003     0.0106697 -0.0953911
H -1.93212    0.409036  -1.84727  -0.0690507   0.239431   0.929435 
H  1.67844   -2.23391    1.04424   0.0913463   0.100673  -0.147298 
H  3.19956   -2.02381    2.83506  -0.0630393  -0.129879   0.573785 
36
Energy=-232.880994351 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63821   -0.658861  -0.394627   0.206936  -0.514614   -0.397863 
N -5.99232   -0.0990828  0.764284  -3.60542    1.34941    -0.132816 
C -6.78681   -0.419484   1.90078    1.05987    0.752684    2.05542  
C -4.63918    0.0180362  0.803168   2.15007    0.251655   -0.343091 
C -3.82025   -1.1129     0.609375   0.318151   1.04744     0.664104 
C -2.46141   -0.970399   0.521356   1.52616    0.936723   -0.596069 
C -1.80669    0.323312   0.490268  -1.99408   -1.26601     0.578051 
C -0.404496   0.542981   0.342691  -0.0253048  0.686082    0.286627 
C  0.453947  -0.26197   -0.288296   0.260971  -0.680069    0.290362 
C  1.86827   -0.0426334 -0.47313   -0.236439  -0.0318299  -0.176252 
C  2.58446    1.0215     0.109578  -0.143211  -0.234403   -0.55451  
C  3.85236    1.31526   -0.305727   0.380676  -0.0644584  -0.831865 
C  4.44324    0.50154   -1.27809    0.727325   0.706596    0.485458 
N  5.76074    0.83509   -1.76697   -0.505682   0.369067    0.384757 
O  6.4225     1.67973   -1.20715   -0.159878   0.250425    0.522637 
O  6.12103    0.267072  -2.7581     0.444075  -0.792673   -1.12066  
C  3.80361   -0.592814  -1.79984   -0.659864  -0.285396    0.363819 
C  2.50843   -0.871521  -1.39396    0.597635  -0.378827   -0.709715 
C -2.64782    1.42267    0.741931   0.689841   0.153711   -0.0270971
C -4.00477    1.28162    0.893266  -0.462689  -1.08858    -0.355264 
H -6.26004   -0.120992  -1.22759    0.138028   0.520011   -1.14067  
H -7.77619   -0.61851   -0.429355   1.65684   -0.0879321   0.498383 
H -6.21598   -1.65166   -0.448424  -0.742636  -1.03317    -0.673552 
H -6.48826    0.313181   2.67195   -0.304491  -0.219348    0.204134 
H -7.86705   -0.349547   1.78363    0.292988   0.0270051  -0.411718 
H -6.50909   -1.40071    2.29445   -0.290598  -0.413064    0.149125 
H -4.25209   -2.07656    0.733154  -0.217457  -0.590195   -0.305556 
H -1.8298    -1.85552    0.406955  -0.217614   0.293049    0.106757 
H -0.116673   1.51927    0.755886   0.234948  -0.44872    -0.327638 
H  0.0993191 -1.21326   -0.69299   -0.0141723  0.367526    0.0535996
H  2.10896    1.66555    0.801821  -0.38837    0.346892    0.522081 
H  4.39248    2.22247   -0.0918964 -0.057461   0.00107185  0.583911 
H  4.30592   -1.20109   -2.51073    0.252514  -0.347497   -0.446608 
H  2.0395    -1.72349   -1.90525   -0.129976   0.525069    0.565936 
H -2.19793    2.42994    0.782179  -0.323774  -0.590932   -0.0388773
H -4.6092     2.1502     0.968474  -0.457925   0.4833      0.274662 
36
Energy=-231.564728973 Properties=species:S:1:pos:R:3:forces:R:3
C  0.991878   -2.00532   4.60365    0.121636   0.347628  -0.0835002 
N  0.497919   -2.84017   3.53683    0.929098  -0.267971  -0.132038  
C -0.0858839  -4.04798   4.01746    1.16096   -1.14426   -0.149179  
C  0.00476207 -2.22027   2.43287   -0.771015   1.52666   -2.23091   
C -1.05607    -1.29896   2.54712    0.24884   -0.716168  -1.10814   
C -1.46422    -0.581976  1.45449    0.28816    0.885789  -1.7764    
C -0.76984    -0.624188  0.181944  -0.462478  -1.88301    1.84667   
C -1.06177     0.14012  -0.988091   0.247268  -0.0574218  0.303937  
C -2.10532     0.964489 -1.1082     3.0496     2.27619    0.288754  
C -1.92703     2.03671  -2.22387   -2.75081   -1.6676     0.698155  
C -1.42876     3.33365  -2.45742   -0.288041  -1.16846    1.01749   
C -1.98216     4.12715  -3.42201   -0.977154  -0.104122  -0.549217  
C -3.01259     3.60299  -4.20954    0.503008   0.951597  -0.217551  
N -3.64394     4.4524   -5.19238    0.200299   0.217626   0.535937  
O -3.26625     5.59158  -5.34839    0.496512   0.130818   0.256194  
O -4.56592     3.97712  -5.79143   -0.962278  -0.571895  -0.750267  
C -3.4587      2.31509  -4.06368    0.380031  -0.513529   0.0060232 
C -2.91168     1.52283  -3.06719   -0.948272   0.51628   -1.6951    
C  0.245655   -1.59353   0.0894838 -0.0456328  0.410982  -0.466285  
C  0.619771   -2.36092   1.16432   -0.399487   0.434191   1.15127   
H  0.190775   -1.95885   5.29807   -0.77436    0.641058   1.32588   
H  1.33939    -0.942326  4.3866    -0.319335  -1.71292   -0.255129  
H  1.74213    -2.64989   5.03779    0.805522   0.462708   0.457712  
H  0.799575   -4.6188    4.35027   -0.385936  -0.408907   0.288511  
H -0.764818   -3.97326   4.86541   -0.324813   0.327815   0.055374  
H -0.540109   -4.63719   3.21657   -0.0639373  0.373044   0.0409941 
H -1.65086    -1.32006   3.42817   -0.135176   0.329563   0.6147    
H -2.31083     0.104372  1.54184    0.278214  -0.24946    0.0414948 
H -0.29665     0.025208 -1.7679    -0.474384   0.352362   0.233872  
H -2.82183     1.04648  -0.286997   0.129915   0.355194  -0.802888  
H -0.689207    3.74129  -1.81946    0.57057    0.210584   0.571518  
H -1.83079     5.18823  -3.53015    0.605785  -0.0143473  0.027216  
H -4.21981     1.95034  -4.70816   -0.522156  -0.190897  -0.353305  
H -3.36664     0.527556 -2.9692     0.500807   0.498659   0.208989  
H  0.776049   -1.70864  -0.871794  -0.29913    0.0370476  0.603686  
H  1.46431    -2.99684   1.07603    0.388182  -0.614816  -0.00444648
36
Energy=-232.75043046 Properties=species:S:1:pos:R:3:forces:R:3
C  2.36489    2.18368    3.82487   -0.470008   0.227693  -0.368697  
N  1.67812    0.916259   3.80256    0.658923  -0.0818656  0.625751  
C  1.47121    0.356329   5.09857    0.747975   0.656256   1.34184   
C  0.751758   0.720184   2.82807   -1.45061   -0.218845  -2.2386    
C -0.31442    1.62795    2.66545   -0.101703  -1.31158   -0.289377  
C -1.17091    1.49917    1.6051    -0.306979  -0.453944  -1.75232   
C -0.967143   0.533634   0.542305   0.724851   0.954617   1.71462   
C -1.7361     0.540546  -0.671901  -0.518551   0.381612   1.28433   
C -1.71389   -0.487838  -1.52334   -0.47738    0.616503  -0.456785  
C -2.63841   -0.588433  -2.63401    0.902252  -0.724152  -0.0674661 
C -3.77922    0.190576  -2.91072    0.406522  -0.518108   0.249822  
C -4.66449   -0.193112  -3.87789   -0.270365  -0.917963  -0.244339  
C -4.38294   -1.34179   -4.6249    -0.548767  -0.212289  -0.347468  
N -5.34418   -1.81779   -5.59269    0.760527   0.20649   -0.019541  
O -5.1513    -2.84328   -6.2058     0.428947  -0.356656   0.263139  
O -6.28646   -1.10368   -5.78494   -1.36027    0.800792  -0.170764  
C -3.23734   -2.07078   -4.43743    0.68259    0.260397   0.458224  
C -2.35527   -1.69199   -3.43825   -0.322547  -0.97722   -0.932234  
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C  0.896437  -0.304383   1.8603    -0.207377   1.00635    0.591167  
H  2.97455    2.11694    4.6909     0.80251    0.457755   0.679917  
H  1.76132    3.14796    3.88562    0.429977  -1.09724   -0.362411  
H  3.02603    2.11324    2.97354    0.0778898  0.824521  -0.47515   
H  1.7753     1.19915    5.74495   -0.43158   -0.683892   0.635319  
H  0.473367   0.0497928  5.40825   -0.123398  -0.0565269 -0.504019  
H  2.19155   -0.443633   5.2885    -0.171065  -0.32184   -0.0205494 
H -0.554528   2.27535    3.47396    0.0404993  0.651114   0.25264   
H -2.01661    2.18489    1.50497    0.261915  -0.215167   0.0218634 
H -2.46328    1.36087   -0.742665   0.376006  -0.417947  -0.187938  
H -0.975548  -1.28197   -1.38662   -0.564715   0.294361  -0.312025  
H -4.01302    1.02463   -2.30261   -0.0778364  0.601675   0.436387  
H -5.65901    0.197759  -4.01444    0.143429   0.566305   0.00849081
H -3.05016   -2.916     -5.05246    0.087378  -0.534364  -0.333605  
H -1.49546   -2.36294   -3.30511   -0.321461   0.678969   0.236381  
H  0.241458  -1.1808     0.0167884  0.101924   0.543598   0.633951  
H  1.73318   -0.953075   1.92731    0.433139  -0.514033   0.250255  
36
Energy=-230.873575407 Properties=species:S:1:pos:R:3:forces:R:3
C -5.54955  -2.55446    2.04424   -0.0688002  0.403929    0.264807 
N -4.43243  -3.22482    1.42829   -1.29759   -0.951949    2.55858  
C -4.82774  -4.51737    0.982304   1.85088   -1.32278    -0.6467   
C -3.49078  -2.47797    0.794459   1.85663    1.59999    -0.877123 
C -3.85361  -1.62672   -0.26901    1.12368   -0.800029    0.181776 
C -2.92756  -0.781861  -0.819581   1.62004    0.934285    0.209008 
C -1.59272  -0.616961  -0.277063  -3.55444   -1.6046      0.133181 
C -0.678399  0.345903  -0.810578   0.827517  -0.0810813  -0.3153   
C -0.311943  1.49491   -0.23741    2.63091   -2.91182     0.777637 
C  1.12392   1.96983   -0.639633  -2.81565    1.97668     0.109643 
C  2.47195   1.91724   -0.233544  -1.62095   -0.414454    0.270183 
C  3.32097   2.95174   -0.507972  -0.131778   1.20709    -0.515072 
C  2.83804   4.0347    -1.25009    0.37187    0.263001    0.513307 
N  3.69813   5.17415   -1.47135   -0.371437   0.273781   -0.145434 
O  3.31795   6.30023   -1.24301   -0.596084  -0.195415    0.219468 
O  4.77002   4.9249    -1.94436    1.28736   -0.445181   -0.304906 
C  1.55589   4.07352   -1.73338   -0.166813  -0.342773   -0.244869 
C  0.69149   3.03375   -1.43075    0.828675   1.45944    -0.994078 
C -1.24948  -1.52067    0.745144   0.786985   1.06379    -0.455878 
C -2.15459  -2.41433    1.26115   -1.45267    0.19185    -0.395983 
H -5.86434  -1.81611    1.35006   -0.748445   1.31246    -0.370744 
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H -4.78329  -1.79543   -0.756562  -0.683456   0.224879   -0.104972 
H -3.20634  -0.150369  -1.66749    0.10636   -0.177223    0.288235 
H -0.182451 -0.0639413 -1.70096    0.240205   0.483018    0.292312 
H -0.834946  1.83845    0.658657   0.610771   0.153842   -0.411733 
H  2.81233   1.12178    0.375956   0.149567  -0.646458    0.495427 
H  4.28789   3.11065   -0.0604253  0.19401   -0.626282   -0.0780516
H  1.24476   4.90115   -2.32152   -0.241198   0.568771   -0.279509 
H -0.335822  3.16849   -1.79632    0.523248  -0.391617    0.33651  
H -0.228552 -1.47819    1.1629    -0.607868  -0.00384221 -0.247838 
H -1.88236  -2.99589    2.1056     0.165892  -0.561057    0.388683 
36
Energy=-232.355929737 Properties=species:S:1:pos:R:3:forces:R:3
C -6.03297  -1.92081   -1.67279    0.101257   0.124263  -0.281439 
N -5.13822  -2.65114   -0.812713  -3.15826   -0.7679     1.58817  
C -5.38577  -4.05034   -0.920948   1.09425   -0.943259  -1.07837  
C -3.91295  -2.1457    -0.513596   1.81441    1.3352     0.595708 
C -3.00898  -1.81258   -1.54272    0.169554  -0.454645   1.21737  
C -1.82888  -1.18573   -1.24452    0.984729   1.36115    1.11685  
C -1.50088  -0.719975   0.0891959 -1.86261   -1.78672   -1.82544  
C -0.303952 -0.0138757  0.415896   0.121085  -0.302525   0.708869 
C  0.123373  1.13107   -0.122157   0.0547687 -1.03852    0.992303 
C  1.28911   1.80075    0.439293  -0.216431   0.709067  -1.38216  
C  1.917     1.70184    1.6966    -0.748951   0.0557264 -0.697138 
C  2.86303   2.61223    2.07415    0.287455   1.07372   -0.328691 
C  3.23521   3.60695    1.16378    0.55972   -0.196436   0.512309 
N  4.19077   4.61517    1.55955    0.283361  -0.433251   0.504116 
O  5.27935   4.28579    1.97335    0.0259361 -0.574174  -0.0101748
O  3.826     5.75466    1.50207   -0.530495   1.09431   -0.392869 
C  2.70499   3.67546   -0.0984184 -0.287557  -0.422597  -0.165487 
C  1.72755   2.76533   -0.467433   0.726415   1.19681   -0.207794 
C -2.39814  -1.11889    1.09677    0.839922   0.371016   0.236292 
C -3.5542   -1.80248    0.813333  -0.310599   0.023003  -1.25964  
H -5.90808  -0.895911  -1.42758   -0.173026   1.17097    0.189988 
H -7.14256  -2.17116   -1.60986    1.64336   -0.0529995  0.0491003
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H -4.48867  -4.44016   -1.43465   -0.119577  -0.700503   0.0627064
H -5.53243  -4.6458    -0.02124   -0.0810033  0.391937   0.300261 
H -6.21753  -4.19737   -1.61482    0.0162098 -0.185791   0.353114 
H -3.16643  -2.22954   -2.50803   -0.205383   0.119515  -0.665489 
H -1.1166   -0.962582  -2.04346   -0.195339  -0.0834526  0.291374 
H  0.190361 -0.494863   1.2709     0.120643   0.563486  -0.260223 
H -0.424869  1.56749   -0.960885   0.453715  -0.072251   0.394286 
H  1.58812   0.981989   2.39928   -0.291514  -0.564026   0.442486 
H  3.23474   2.75847    3.07462    0.100092  -0.6257     0.121805 
H  3.04404   4.42787   -0.766705   0.139724   0.470996  -0.419601 
H  1.3043    2.9256    -1.4686     0.0252481 -0.466424   0.638785 
H -2.17439  -0.838162   2.14068   -0.160035  -0.159971  -0.626957 
H -4.25237  -1.98175    1.5917    -0.40717   -0.345418   0.461243 
36
Energy=-231.046838674 Properties=species:S:1:pos:R:3:forces:R:3
C -6.55031  -1.52413    0.880566   0.39888    0.312212   -0.632955 
N -5.30959  -2.145      1.27219   -1.23568   -0.804502    0.612978 
C -5.42218  -3.56203    1.3878    -0.92774   -0.489463    1.07113  
C -4.15538  -1.59397    0.81351    2.185      1.5109     -0.872047 
C -3.95743  -1.40246   -0.569012   1.07452   -0.338142    0.952075 
C -2.85174  -0.731669  -1.01845    1.35364    1.51494     0.146405 
C -1.91058  -0.0808125 -0.127429  -2.27384   -0.565715    0.367488 
C -0.876465  0.813453  -0.571237  -0.13501   -0.427706   -0.960959 
C  0.284389  0.897013   0.0833249  3.4022    -2.80834    -1.42978  
C  1.69581   1.02853   -0.737555  -3.13801    2.28646     2.3608   
C  3.0185    0.590744  -0.528478  -1.30037   -0.00734582  0.470498 
C  4.06931   1.44566   -0.70528    0.107859   1.11715    -0.342178 
C  3.80699   2.74437   -1.15396    0.59229    0.219327    0.410659 
N  4.89636   3.68728   -1.26041   -0.489833   0.187126   -0.0672585
O  4.7532    4.84713   -0.945792  -0.624014   0.022973    0.213114 
O  5.9084    3.2537    -1.73219    1.27817   -0.695609   -0.362145 
C  2.53838   3.17139   -1.44934   -0.456943  -0.391204   -0.411305 
C  1.4737    2.30869   -1.24414    0.756559   1.2608     -0.945017 
C -2.10888  -0.340449   1.24103    0.591438   0.326482   -0.145987 
C -3.18188  -1.06517    1.69663   -0.854518  -0.275831   -0.89477  
H -7.28252  -2.08891    1.40117   -1.10579   -0.23237     0.228886 
H -6.83702  -1.49607   -0.221629   0.563117   0.138593    1.05851  
H -6.50172  -0.55892    1.36309   -0.316847   0.692324   -0.539185 
H -6.4568   -3.66523    1.76136    0.387261  -0.729016   -0.0342621
H -5.33719  -4.16861    0.487584   0.26275    0.082196   -0.339084 
H -4.77674  -3.95792    2.17621    0.270076   0.0645209  -0.247755 
H -4.56446  -1.95203   -1.2472    -0.523317   0.0281025  -0.441602 
H -2.68632  -0.618025  -2.09324   -0.0473965  0.00130673  0.334442 
H -1.0453    1.2775    -1.5525     0.319374  -0.455966    0.285044 
H  0.393419  0.396452   1.04875    0.118483   0.206845   -0.390052 
H  3.20252  -0.374122  -0.134435   0.026219  -0.739381    0.379968 
H  5.07866   1.28423   -0.365239   0.0431489 -0.607243   -0.235311 
H  2.39221   4.15566   -1.82019   -0.115118   0.650737   -0.105996 
H  0.484276  2.74457   -1.43966    0.526114  -0.539728    0.229809 
H -1.3934    0.0857611  1.96564   -0.631558  -0.232067   -0.377308 
H -3.34971  -1.13816    2.74159   -0.0811131 -0.283357    0.653156 
36
Energy=-231.204729549 Properties=species:S:1:pos:R:3:forces:R:3
C -6.78488  -0.89944  -0.149133   0.0675359 -0.114376  -0.177509 
N -6.0417    0.334087 -0.0843046 -1.1898     0.430037  -2.62528  
C -6.77104   1.40163   0.516501  -0.114587  -0.2844     1.59211  
C -4.6869    0.260016 -0.0117811  2.52175   -0.291239  -0.25657  
C -4.06716  -0.446032  1.03924    0.44209    1.19786   -0.694759 
C -2.71008  -0.627237  1.03897    1.94126   -0.395098  -1.04685  
C -1.86424  -0.233093 -0.0712111 -2.78534    0.198655   0.0332389
C -0.482399 -0.590777 -0.233631   1.67663   -0.492195   1.08126  
C  0.447963  0.360034 -0.349396   2.05375    3.07539    1.75021  
C  1.96417   0.66708   0.0590106 -2.08849   -3.48047   -1.96166  
C  2.7825    1.15975  -0.976594  -0.206052  -0.296751   0.466602 
C  4.07301   0.730594 -1.10601    0.565672  -0.582595   0.355306 
C  4.57989  -0.161554 -0.155276   0.579554  -0.214515  -0.133718 
N  5.91161  -0.698162 -0.315846  -0.335163   0.308547   0.444691 
O  6.39032  -1.42752   0.522966  -0.441339  -0.221083   0.361956 
O  6.5132   -0.321235 -1.28063    0.763997   0.331758  -1.29281  
C  3.83479  -0.590231  0.912445  -0.574716   0.804202   0.448678 
C  2.51862  -0.172006  1.02509    0.22926   -0.558315   0.660141 
C -2.50747   0.516356 -1.0732     0.827775  -0.0734691  0.0430578
C -3.85881   0.755902 -1.0489    -0.661116  -0.622589   0.941303 
H -6.70214  -1.32627   0.818914  -0.142508  -1.24277    1.0813   
H -6.50128  -1.69314  -0.915579  -0.14862    1.48977    0.671352 
H -7.79302  -0.521561 -0.236736  -0.50571   -0.840866  -0.628605 
H -6.50802   1.31713   1.58623   -0.349622   0.658574   0.37516  
H -6.58746   2.43156   0.214674   0.311331  -0.281721  -0.484985 
H -7.83708   1.16932   0.44952    0.101453   0.454735  -0.135254 
H -4.63636  -0.653839  1.9129    -0.307286  -0.487466   0.378862 
H -2.2321   -1.14461   1.87522   -0.127487   0.138678  -0.280395 
H -0.23899  -1.65549  -0.1159     0.1032     0.475887   0.146981 
H  0.139346  1.4041   -0.445171  -0.990198  -0.183702  -0.303786 
H  2.37348   1.78875  -1.72303   -0.431028   0.391596  -0.545759 
H  4.70039   0.868198 -1.97086   -0.0966461  0.55219   -0.0869739
H  4.27403  -1.24073   1.62771    0.20873   -0.446453   0.392706 
H  1.96738  -0.610186  1.86847   -0.147124   0.411499  -0.674473 
H -1.90423   0.88912  -1.91924   -0.391301  -0.291926   0.490561 
H -4.31484   1.22791  -1.88237   -0.359869   0.482626  -0.38609  
36
Energy=-231.144747746 Properties=species:S:1:pos:R:3:forces:R:3
C -1.73709   5.47745  -1.0445     0.195066  -0.110702  -0.702662 
N -2.72087   4.68542  -0.352478  -1.45615    2.0996     0.336361 
C -4.02891   5.15891  -0.663348  -0.7584     1.10227    1.25402  
C -2.50013   3.36087  -0.144921   1.01956   -2.34302    0.314837 
C -2.21485   2.50744  -1.23005   -0.512988  -0.481172   1.12112  
C -1.86725   1.20244  -1.00502    0.798085  -1.3533     0.99863  
C -1.64816   0.664879  0.324015  -1.77894    1.48164   -1.17245  
C -1.21794  -0.6561    0.651164   0.0744287  0.133642   0.373906 
C -0.823683 -1.57416  -0.234696   4.48315    0.11991   -0.16519  
C  0.308804 -2.64757   0.221082  -4.05022    0.453741  -1.01871  
C  1.48381  -3.21378  -0.311496  -1.15915    0.953841  -0.167953 
C  1.71898  -4.55523  -0.204053  -0.686239  -1.05492    0.289782 
C  0.798094 -5.34195   0.495805   0.35832   -0.365461   0.119074 
N  0.976429 -6.77393   0.563352   0.409298   0.174918   0.448717 
O  0.859327 -7.35419   1.61896   -0.421125   0.422022   0.325158 
O  1.3046   -7.31663  -0.452809   0.338269  -0.466782  -1.26189  
C -0.309282 -4.80506   1.09949    0.195781   0.613555   0.579703 
C -0.556523 -3.44824   0.966016  -0.114664  -1.53162    0.955911 
C -1.99597   1.52708   1.37997    0.223601  -0.583615   0.180585 
C -2.40526   2.81877   1.16059    0.288186   0.506555  -1.17056  
H -1.03059   5.75467  -0.30277    0.93923    0.644105   0.65318  
H -2.09923   6.4238   -1.56518    0.197262  -1.58758    0.562651 
H -1.24654   4.76258  -1.68881    0.550375   0.430102  -0.976598 
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H -4.32539   5.17963  -1.71083    0.0867364 -0.352965  -0.305278 
H -4.79963   4.67367  -0.0588416  0.105972  -0.207813  -0.193065 
H -2.46633   2.83474  -2.2099     0.230233   0.236357  -0.629801 
H -1.68229   0.536843 -1.8525    -0.131816   0.274656   0.25567  
H -1.18471  -0.818764  1.73705    0.35679   -0.14449   -0.520804 
H -0.864735 -1.34255  -1.30201    0.106262  -0.343868   0.399989 
H  2.14471  -2.62139  -0.888013   0.432344   0.532448  -0.453407 
H  2.45668  -5.11311  -0.756381   0.474119   0.391474   0.0940515
H -0.961837 -5.43707   1.64942   -0.452676  -0.396588   0.274328 
H -1.4963   -3.10513   1.42016    0.647455   0.0786697 -0.411792 
H -1.89981   1.15545   2.41499   -0.0792755  0.274925  -0.611925 
H -2.54754   3.46364   1.99086   -0.337497   0.439603   0.46358  
36
Energy=-232.589604211 Properties=species:S:1:pos:R:3:forces:R:3
C -6.41584   0.0265248  2.17403    0.326124   -0.109586  -0.601463 
N -5.14517  -0.20358    2.81477   -1.64978     0.977494   1.33381  
C -5.2623   -1.10073    3.916      0.224677   -1.85209   -0.404325 
C -4.02724  -0.137816   2.04528    2.04288     0.464161  -1.46786  
C -3.91254  -0.931501   0.885914   0.984116    0.422938   0.954326 
C -2.84415  -0.769546   0.0451975  1.54771     1.27159   -0.968874 
C -1.86189   0.283751   0.215617  -2.55835    -0.867813   1.65806  
C -0.836631  0.660197  -0.715316   0.0815782  -0.552295  -0.859485 
C  0.413429  0.220463  -0.550994  -0.452124    0.732284  -0.433797 
C  1.45952   0.470963  -1.51996    0.598918   -0.359422   0.718215 
C  1.34759   1.02894   -2.80876   -0.0300939  -0.536276   0.580503 
C  2.39875   0.981269  -3.68004    0.73659    -0.654933  -0.091009 
C  3.60381   0.420143  -3.24448    0.0918072   0.557226  -0.886021 
N  4.70611   0.311342  -4.17141   -0.626142    0.209559  -0.1777   
O  4.73557   1.00273   -5.1643    -0.423198    0.411426  -0.0732798
O  5.53635  -0.514694  -3.92008    0.974355   -0.868583   0.460289 
C  3.76923  -0.0513763 -1.96805   -0.457657    0.142868   0.494676 
C  2.69257  -0.0239142 -1.09631    1.13755    -0.440536  -0.20846  
C -1.9768    1.0176     1.41047    0.673488    0.074168  -0.604533 
C -3.01146   0.818956   2.29031   -1.06173    -0.825465  -0.383302 
H -7.10105   0.0389787  2.98427   -1.04818     0.098369   0.387532 
H -6.79171  -0.719027   1.39898    0.673975    0.790962   0.587632 
H -6.33151   1.04461    1.82302   -0.417153    0.134387  -0.876035 
H -4.88618  -2.05892    3.51469    0.00731584 -0.466959   0.656951 
H -4.72497  -0.900042   4.8415     0.108248    0.534502  -0.199821 
H -6.3252   -1.2559     4.11862    0.317122    0.0473096  0.368867 
H -4.55031  -1.77644    0.786951  -0.549341   -0.262124  -0.326788 
H -2.74298  -1.41296   -0.833     -0.0117006   0.232909   0.257337 
H -1.16322   1.21806   -1.60349    0.259785   -0.244094   0.390409 
H  0.669496 -0.345311   0.348349  -0.0455461   0.228568  -0.440707 
H  0.415869  1.39869   -3.1483    -0.680736    0.279298  -0.157056 
H  2.35002   1.17188   -4.73919   -0.280381    0.528601   0.0276268
H  4.71347  -0.437061  -1.67252    0.545565   -0.267962   0.177665 
H  2.88358  -0.479662  -0.114999  -0.530297    0.403312  -0.429384 
H -1.22639   1.79938    1.62103   -0.48471    -0.455507  -0.147276 
H -3.11732   1.47245    3.11927   -0.024673    0.22171    0.683276 
36
Energy=-232.028993212 Properties=species:S:1:pos:R:3:forces:R:3
C  2.72532  -4.11422   0.179277   0.345425   0.226474   0.2129    
N  1.68295  -3.70601   1.08506   -1.07521   -3.1707     0.613264  
C  1.98207  -4.08365   2.42761    1.39692    0.290111   0.523979  
C  0.939472 -2.60041   0.818383  -1.23867    1.73605   -1.02776   
C  1.56465  -1.35347   0.614623  -1.25177   -0.207075   0.56717   
C  0.825578 -0.270468  0.220469  -1.51085    0.798159  -1.11812   
C -0.578851 -0.362052 -0.129544   1.89725   -1.73453    0.443378  
C -1.33245   0.686785 -0.759965   1.03163    0.220824   0.54209   
C -2.55991   0.990228 -0.330687   2.09779    1.67653   -0.413388  
C -3.08301   2.31017  -0.78467   -1.94954   -1.70719    0.470237  
C -2.636     3.64278  -0.880606   0.0714177 -1.25331    0.382848  
C -3.52662   4.66296  -1.06052   -1.12324    0.0764579  0.319933  
C -4.88221   4.34981  -1.20571   -0.26138    0.452837  -0.0886042 
N -5.857     5.41061  -1.31348    0.21119   -0.384824  -0.575256  
O -6.9665    5.18649  -1.74187   -0.106383  -0.606292   0.0827734 
O -5.4736    6.50724  -1.02159    0.429307   1.3391     0.504879  
C -5.33593   3.05632  -1.20419    0.349583  -0.588773  -0.256416  
C -4.43205   2.02697  -0.995999  -1.73193    0.87271   -0.245919  
C -1.17977  -1.60544   0.139312  -0.452887   0.641126  -0.144265  
C -0.457157 -2.68021   0.594092   1.2281     0.169684   0.0446691 
H  2.28663  -4.12166  -0.786977  -0.308668  -0.227787  -1.10111   
H  3.20782  -5.13009   0.361022  -0.748699   1.50303    0.199356  
H  3.40592  -3.2758    0.204839   1.36738   -0.201365  -0.293481  
H  2.88345  -3.48338   2.64627    0.212719  -0.120375   0.881078  
H  1.26646  -3.90311   3.22814   -0.348964   0.0623501 -0.566482  
H  2.30661  -5.12745   2.43503   -0.303966  -0.0255176  0.155467  
H  2.56181  -1.2257    0.960768   0.665788   0.0779914 -0.171571  
H  1.3108    0.701776  0.0990247 -0.171622  -0.301208   0.0183427 
H -0.783492  1.30084  -1.48682   -0.384763  -0.106387   0.436585  
H -3.04434   0.347012  0.408289  -0.0934216  0.709103  -0.458408  
H -1.61718   3.8746   -0.712192   0.81143    0.0493586  0.106578  
H -3.32077   5.7118   -0.926193   0.496992   0.0109814 -0.317387  
H -6.37004   2.8659   -1.35262   -0.652404  -0.092583  -0.0483275 
H -4.88026   1.02531  -0.941533   0.647891   0.438473   0.00510359
H -2.25976  -1.72059  -0.0581344  0.709632  -0.0180486  0.0282504 
H -0.932138 -3.62542   0.674161  -0.256084  -0.60539    0.287616  
36
Energy=-232.935014971 Properties=species:S:1:pos:R:3:forces:R:3
C -6.51671   2.09189    1.00102    0.543687  -0.895056    1.11556   
N -5.78315   1.86671   -0.203282  -1.73147    2.13832    -1.34939   
C -6.59014   1.43811   -1.32616    0.743142  -1.64669     0.408165  
C -4.45835   1.51579   -0.142166   2.40048   -0.56789    -0.112666  
C -4.06176   0.204984   0.250131  -0.2712     1.46677    -0.675274  
C -2.74697  -0.123886   0.400039   0.874661   1.16413    -1.33662   
C -1.72536   0.784426  -0.0264375 -0.842341  -1.04486     0.886749  
C -0.337344  0.365475   0.0278151 -0.0822499 -0.0162442  -0.0444891 
C  0.204555 -0.821427   0.383747  -0.298886   0.13209    -0.131686  
C  1.61507  -1.17073    0.347249  -0.297367  -0.450205   -0.323127  
C  2.63916  -0.265651   0.0506758 -0.289885   0.616908   -0.156221  
C  3.94753  -0.64288   -0.0984318 -0.535436  -1.19056     0.578507  
C  4.25726  -2.00302    0.131616   1.20668    1.5211     -0.0446676 
N  5.64687  -2.41791    0.112748  -0.390046  -1.15745    -0.381203  
O  6.48839  -1.58555   -0.13791    0.095171   0.0887294   0.14163   
O  5.87706  -3.61808    0.286783  -0.150157   1.17096    -0.00298866
C  3.28446  -2.91656    0.399969  -1.1198    -0.420838    0.183661  
C  1.95196  -2.52887    0.482809   1.00719    0.859033   -0.463402  
C -2.11224   2.06646   -0.443462   0.729849  -0.319968   -0.112716  
C -3.43177   2.43842   -0.518423  -1.3757    -0.793578    1.12954   
H -5.80012   2.41367    1.75548   -0.116749   0.656581    0.0851608 
H -6.74814   1.08851    1.32595   -1.16511   -0.566543    0.799008  
H -7.42434   2.73145    0.987484   0.862648  -0.327452   -0.47221   
H -7.63145   1.72784   -1.25558    0.187387   0.200283    0.118516  
H -6.11387   1.78415   -2.20456    0.154178   0.787105   -1.14945   
H -6.52844   0.324689  -1.4473    -0.427627   0.237372    0.270389  
H -4.82667  -0.526003   0.302307  -0.518161  -0.5364      0.55079   
H -2.46124  -1.11705    0.614918   0.121498  -0.727784    0.425937  
H  0.312511  1.14091   -0.315511   0.493404   0.364208   -0.0846499 
H -0.444773 -1.6539     0.65337    0.129249   0.252628    0.0653177 
H  2.35211   0.765458  -0.119778   0.204929  -0.0442881   0.0788163 
H  4.69659   0.0628054 -0.332059   0.642816   0.413639   -0.202926  
H  3.61371  -3.92455    0.526525  -0.153822  -0.540619    0.072391  
H  1.16301  -3.22477    0.493436  -0.538532  -0.823338    0.433545  
H -1.32048   2.74669   -0.752584  -0.232726   0.00471573  0.0569584 
H -3.7459    3.45399   -0.697736   0.140304  -0.00479928 -0.356962  
36
Energy=-232.080305782 Properties=species:S:1:pos:R:3:forces:R:3
C  1.55524    5.16266  -0.564798    0.677929   -0.540515    0.829185   
N  1.2654     4.0816   -1.45756     0.921209    0.580181   -1.70494    
C  0.98128    4.44357  -2.83278     1.05306     1.62725     0.452835   
C  0.633051   2.96402  -0.974735   -1.37889    -2.37678     0.794154   
C -0.731155   3.00892  -0.56691     1.5172     -0.155853   -0.714173   
C -1.33942    1.92683  -0.00265087  1.40822    -0.9605     -1.09001    
C -0.678737   0.656443  0.0110708  -1.85387     2.17557     1.29473    
C -1.68452   -0.246187  0.696564    2.42517    -2.07477    -1.77968    
C -2.10253   -1.35593   0.0463166   1.06609     0.422098    1.25669    
C -2.66981   -2.50809   0.74025    -1.09122    -0.441243   -1.24021    
C -2.35166   -3.02866   1.99869     0.596566    0.908158    0.0296303  
C -2.8981    -4.18613   2.48659    -0.98268     0.0858857  -1.17657    
C -3.87588   -4.82431   1.6894      0.666182   -0.462095    1.5849     
N -4.54887   -6.00795   2.19162     0.0542413   0.545249    1.38741    
O -5.2904    -6.61972   1.457       0.172927   -0.0695447  -0.100254   
O -4.39217   -6.25124   3.3916     -0.0290152  -0.00495617 -1.17612    
C -4.19471   -4.35963   0.45032     0.0449199   0.620343   -1.02159    
C -3.58229   -3.21979  -0.0580461   0.373794   -1.03453     1.2843     
C  0.655161   0.599995 -0.41871    -1.15176    -1.34365     0.430247   
C  1.30683    1.70359  -0.911199   -0.638185    2.04591     0.395131   
H  2.64232    5.22292  -0.594304    0.331849    0.920639   -0.106743   
H  1.38217    4.71677   0.403263   -0.413363    0.3834      0.723999   
H  1.07937    6.16316  -0.639493   -0.00950432 -0.780523   -0.333147   
H  1.32019    3.74428  -3.58736    -0.0377979  -0.258003    0.189078   
H -0.0473317  4.6778   -2.90528    -1.52942    -0.150512   -0.627064   
H  1.46353    5.43971  -3.01534     0.0929332  -0.876868   -0.000884665
H -1.27661    3.87767  -0.831315   -0.387997    0.81994     0.289385   
H -2.37015    1.9457    0.224114   -0.785135    0.187777    0.431163   
H -1.8426    -0.182523  1.75129    -0.0838564   0.476934    0.257507   
H -1.87481   -1.48143  -1.01185    -0.238663    0.054899    0.299512   
H -1.59461   -2.50598   2.57167    -0.0685884  -0.0587717   0.0784334  
H -2.63029   -4.55882   3.43688     0.157012   -0.398006    0.649501   
H -4.92095   -4.92811  -0.0880847  -0.289931   -0.0889817  -0.493835   
H -3.65582   -2.94574  -1.07112    -0.584148    0.29981    -0.833326   
H  1.14414   -0.372223 -0.389727    0.0575425   0.207986    0.0155674  
H  2.36579    1.71844  -1.11267    -0.0628179  -0.285936   -0.274819   
36
Energy=-232.23168917 Properties=species:S:1:pos:R:3:forces:R:3
C -2.86534   -0.215949  -5.39475   -1.25891     -0.0918732 -0.528043  
N -2.93859    0.922762  -4.52443    0.000527597  0.384501  -1.51836   
C -2.64583    2.1956    -5.14919    1.64444      0.217917   1.29419   
C -2.58937    0.706973  -3.21544    0.696448     0.0194011  2.80326   
C -1.23959    0.436377  -2.84904   -1.67057      0.394405  -0.216505  
C -0.900159   0.132237  -1.5639    -1.41962      0.803989   1.26786   
C -1.863      0.272933  -0.513311   0.850505    -0.122372  -1.03828   
C -1.39906    0.239339   0.87313    0.664518    -1.17257    0.75208   
C -0.527143  -0.652075   1.39679    1.05772     -0.396557  -1.05213   
C  0.139993  -0.84613    2.707     -1.57654      2.01046    0.903651  
C -0.120373  -1.95075    3.52425   -0.268672    -0.393718  -0.827353  
C  0.15951   -1.96867    4.86504    0.888905     1.27648   -0.214276  
C  0.803337  -0.831754   5.40517   -0.42409     -1.86519    0.542886  
N  1.21413   -0.869209   6.79581    0.983834     0.911062   0.163962  
O  0.397628  -1.15248    7.64249    0.0240124   -0.290956  -0.199761  
O  2.37903   -0.533884   7.02876   -1.20645     -0.392492  -0.326878  
C  1.05214    0.270272   4.64587    0.389145     0.464928  -0.688144  
C  0.701717   0.297665   3.30081   -0.50411     -1.12659    0.773082  
C -3.18767    0.57008   -0.865637   0.44501      0.10457    0.834984  
C -3.55963    0.795825  -2.16787    0.972614    -0.840632  -1.65198   
H -3.14489    0.19077   -6.36567    0.48948     -0.347569  -0.380141  
H -3.77038   -0.723384  -5.09587   -0.13044     -1.32052    0.00688201
H -2.01167   -0.922286  -5.46798   -0.116711     0.754404   0.355312  
H -2.55077    2.15281   -6.22733   -0.159805    -0.0951241  0.10494   
H -3.38863    2.87091   -4.81697   -1.13178      0.879962  -0.11603   
H -1.71145    2.64169   -4.71777   -0.075829    -0.30878   -0.502653  
H -0.504378   0.599401  -3.59405    0.609151    -0.373595  -0.584562  
H  0.111473   0.0101191 -1.28845    0.838435    -0.289443   0.17094   
H -1.85261    0.953516   1.52561   -0.382897     0.250752   0.374818  
H  0.012872  -1.33198    0.738419  -0.640011    -0.198755  -0.584204  
H -0.617598  -2.79747    3.06548    0.0212006   -0.0203697  0.0923406 
H -0.0578633 -2.81449    5.4575    -0.178466    -0.556057   0.531545  
H  1.51273    1.09044    5.1515     0.187691     0.562402  -0.0645709 
H  0.698473   1.18659    2.73811    0.395985     0.839513  -0.437189  
H -3.90748    0.661315  -0.0540349  0.0285766   -0.0023941 -0.238373  
H -4.58851    0.88448   -2.47732   -0.0432917    0.330798   0.19671   
36
Energy=-231.615103899 Properties=species:S:1:pos:R:3:forces:R:3
C  1.08274   5.23382    1.09434    1.23579    0.922523    0.791854  
N  1.68135   3.92918    1.10769    0.315589  -1.05871    -0.0700859 
C  3.02473   3.75026    0.589215   0.364683   1.12045     1.41523   
C  0.813096  2.88712    0.902236  -1.75363   -2.63024    -0.300757  
C  0.218941  2.66504   -0.373325   0.879506   0.0380887   1.52032   
C -0.712779  1.68749   -0.56199    0.875463  -1.22988     1.48794   
C -0.970123  0.730251   0.471475  -0.377033   2.03286    -1.76979   
C -2.05248  -0.183516   0.0251446  1.20758   -1.83685     1.07229   
C -1.86163  -1.31826   -0.685498   0.484881   0.888477    2.38891   
C -2.80689  -2.44348   -0.625474  -0.431614  -0.357869   -2.21082   
C -3.16168  -3.332      0.394594   0.912796   1.08974     0.465595  
C -3.96578  -4.42155    0.188049  -0.479958   0.550547   -1.5945    
C -4.50214  -4.59119   -1.10902    0.11835   -0.67894     1.84774   
N -5.43126  -5.68209   -1.33662   -1.49867    0.256532   -0.130443  
O -5.05182  -6.68117   -1.90377    0.132489   0.241562    0.221877  
O -6.59846  -5.46899   -0.996133   1.38122   -0.27107    -0.171919  
C -4.16162  -3.76002   -2.1318     0.231355   0.446669   -0.556869  
C -3.29134  -2.69663   -1.92071   -0.402849  -1.39356     1.10564   
C -0.363249  0.926335   1.72065   -0.944175  -1.1517     -0.548197  
C  0.513419  1.95823    1.9482     0.0568724  1.76257    -1.23122   
H  1.88083   5.89481    0.759069  -0.302741   0.496102   -0.558776  
H  1.07729   5.41208    2.15929   -0.962019   0.870367    0.648014  
H  0.105149  5.49379    0.636349   0.721405  -0.837173   -0.0232883 
H  3.31357   2.75179    0.284463  -0.435019  -0.00425919  0.028807  
H  3.15314   4.47695   -0.168143   0.44166    0.431408   -1.53301   
H  3.73207   4.10874    1.38253   -0.236262  -0.580644   -0.195592  
H  0.621426  3.21307   -1.18562   -0.105774   0.71506    -0.613302  
H -1.08876   1.4806    -1.52636   -0.507838   0.0351888  -0.759957  
H -2.98626  -0.0455968  0.52567   -0.51979    0.0539395   0.200082  
H -0.888204 -1.52048   -1.13145   -0.295453   0.0370963  -0.00905894
H -2.72326  -3.16232    1.37114   -0.0986265 -0.0331403   0.0248976 
H -4.20781  -5.0796     0.976764  -0.17184   -0.530686    0.526826  
H -4.59296  -3.98867   -3.08161    0.0069175  0.155604   -0.604696  
H -2.85713  -2.15883   -2.71384   -0.0896995  0.607192   -0.847638  
H -0.580387  0.19479    2.49708    0.0579433  0.20886    -0.0232952 
H  0.879308  2.21165    2.9301     0.188493  -0.366114    0.00718191
36
Energy=-232.165163754 Properties=species:S:1:pos:R:3:forces:R:3
C  4.09519  -0.849232 -2.06684  -0.793609   1.03162   -0.628331  
N  3.22265  -1.70433  -1.32745   1.36452   -1.87233    1.02679   
C  3.23441  -3.10333  -1.71115   0.734818  -0.136476   1.54445   
C  2.0484   -1.21269  -0.81618  -2.18976    1.04716    1.16823   
C  0.935835 -0.937144 -1.66215   1.18419   -0.427732   1.20116   
C -0.201788 -0.364594 -1.17502  -0.185324  -0.444507   2.02241   
C -0.380768 -0.209183  0.237215  0.301274   0.0356364 -1.138     
C -1.71      0.122934  0.746211 -0.240857   1.14259   -0.301242  
C -2.55494   1.04413   0.229924 -1.03158   -1.192     -2.16918   
C -4.00468   1.23457   0.542212  1.57626    0.691473   2.13704   
C -5.0966    1.63813  -0.232861  1.0802    -0.188479  -0.8441    
C -6.25858   2.11968   0.309593  0.372903  -0.688208   1.53116   
C -6.35541   2.13301   1.72001  -0.931153   0.100002  -1.28378   
N -7.60265   2.51095   2.35708  -0.233194   1.55748    0.0852491 
O -8.57032   1.81466   2.15067   0.154988  -0.0664953  0.0472028 
O -7.62115   3.56592   2.99769   0.225568  -1.35428   -0.512032  
C -5.30576   1.7692    2.50663   0.772701  -0.314065   0.37316   
C -4.10928   1.34508   1.9398   -1.63464    0.5721    -0.548416  
C  0.701219 -0.50863   1.07794  -0.869835   0.0158407  0.199913  
C  1.8838   -1.00719   0.590009  0.697242   0.467924  -1.8806    
H  4.00431   0.144675 -1.63078   0.558878   0.0770947  0.355846  
H  3.5738   -0.730416 -3.00489   0.490594   0.258376  -1.4112    
H  5.15489  -1.13935  -2.22773  -0.904867  -0.127932   0.52173   
H  2.31333  -3.52857  -2.09067  -0.188031   0.192089  -0.149542  
H  4.05043  -3.2007   -2.37658   0.488496  -0.343856  -1.17609   
H  3.57714  -3.70404  -0.828041 -0.619376   0.144537  -0.27229   
H  0.991649 -1.30553  -2.65378   0.0760748  0.202864  -0.898548  
H -1.04762  -0.236307 -1.79331  -0.624445   0.282729  -0.580865  
H -1.99081  -0.379684  1.64621  -0.0979112 -0.307479   0.4275    
H -2.33094   1.50558  -0.731438  0.442897   0.0323871  0.171287  
H -4.97366   1.61259  -1.30937  -0.116229   0.0259539 -0.00445595
H -7.06188   2.42566  -0.302588 -0.612949   0.257333  -0.388913  
H -5.46484   1.84375   3.56001   0.279     -0.0189653  0.548692  
H -3.2251    1.24472   2.50103   0.466252  -0.338959   0.784789  
H  0.549817 -0.372877  2.14742   0.162834  -0.0560818 -0.166236  
H  2.77097  -1.10985   1.19384  -0.155935  -0.257332   0.207215  
36
Energy=-232.291002735 Properties=species:S:1:pos:R:3:forces:R:3
C -4.01351    4.91145  -1.24428   -0.188059   0.653162    1.05726   
N -2.63225    4.69712  -0.923425   0.240702   1.45359    -0.160565  
C -1.64824    5.45995  -1.66585   -1.58824    0.7817     -0.915505  
C -2.26884    3.43856  -0.516077   1.06983   -2.52635     0.872805  
C -2.28253    2.33934  -1.42213    0.264273   1.15373     1.15675   
C -2.00986    1.07066  -1.0033     1.33594    0.404726    1.42678   
C -1.50793    0.841917  0.318188  -1.39341   -0.230262   -1.57436   
C -1.188     -0.525913  0.690971   0.605138  -0.148299    0.159119  
C -0.835898  -1.58543  -0.0722605  2.1219     0.171609   -1.56196   
C -0.0551517 -2.80889   0.294538  -2.72107    0.442551    1.61621   
C  0.612497  -3.74892  -0.496962  -0.241434   0.955485   -0.874797  
C  0.916881  -5.01064  -0.0590648 -0.370279   0.599544    1.41986   
C  0.590956  -5.32509   1.28024    1.2152    -0.916018   -1.39      
N  1.009     -6.60909   1.80971   -0.419031   0.218392    1.2262    
O  1.00123   -7.57171   1.07684    0.227305   0.086959   -0.179763  
O  1.28479   -6.64507   3.01235   -0.200808   0.0901414  -1.19524   
C -0.0786926 -4.44417   2.07298   -0.300762   0.952533    0.540346  
C -0.439217  -3.19065   1.59191    0.866457  -1.67551    -0.434967  
C -1.46278    1.92712   1.20558    0.302122  -0.869702    0.176329  
C -1.81574    3.19646   0.819133  -1.1705     0.370387   -1.53532   
H -4.11946    5.99141  -1.15082   -0.373784   0.213848   -0.62322   
H -4.4832     4.56135  -0.337234  -0.915062  -0.552459    0.0326789 
H -4.5303     4.51753  -2.1447     0.73785    0.00771387  0.227299  
H -0.934165   6.0068   -1.06227    0.0584292 -0.180785    0.2467    
H -1.19794    4.82221  -2.37907    1.22261   -0.713335   -0.684065  
H -2.2068     6.18366  -2.31581    0.413534  -0.180791    0.734631  
H -2.3963     2.57292  -2.44909   -0.580758  -0.0233804  -0.74712   
H -1.9464     0.276689 -1.69594   -0.256308  -0.646382   -0.536352  
H -1.143     -0.624967  1.75382    0.254371  -0.129065    0.639007  
H -0.790219  -1.48068  -1.1559    -0.318409   0.334589    0.00499739
H  0.838808  -3.46272  -1.51751    0.078776  -0.0828341  -0.0118174 
H  1.41317   -5.70118  -0.683984   0.327638  -0.587799   -0.391949  
H -0.308117  -4.78527   3.05862   -0.275679   0.0832215   0.506335  
H -1.11761   -2.56688   2.09937   -0.29216    0.333766    0.805881  
H -1.08945    1.73101   2.20924   -0.133987   0.159946   -0.109698  
H -1.92467    4.01273   1.51487    0.397662  -0.00462493  0.07752   
36
Energy=-231.538183421 Properties=species:S:1:pos:R:3:forces:R:3
C -5.84704   1.6927    2.72492    -1.61714    -0.417927   0.681602 
N -5.80555   1.00939   1.46514    -0.192596    1.08196   -0.595146 
C -6.89307   0.113147  1.13349     1.32939    -1.14305    0.46793  
C -4.54439   0.76142   0.985592    2.48339    -0.839653  -1.5233   
C -3.72111  -0.245572  1.56659    -0.929402    1.2463    -0.756898 
C -2.4353   -0.436273  1.15474    -0.347844    0.747611  -1.85614  
C -1.94544   0.238754 -0.00928725 -0.593814   -2.42614    0.937258 
C -0.710736 -0.518955 -0.474274    1.36808     3.34083   -0.418711 
C  0.391524  0.259287 -0.566146    0.550697    0.899887   0.866985 
C  1.83814   0.032203 -0.817439   -0.702805   -2.57269   -0.738291 
C  2.53448   0.636342 -1.86911    -0.775045    0.597725   0.138984 
C  3.71717   0.147926 -2.35805     0.338325   -0.944502   1.3346   
C  4.26935  -0.978188 -1.70553     0.253081    1.11796   -0.938105 
N  5.57503  -1.47896  -2.0919      0.252205   -0.44941   -1.6693   
O  6.5437   -0.999065 -1.5486     -0.227431   -0.158956   0.145837 
O  5.62175  -2.29336  -3.01833    -0.186255    0.827169   1.23215  
C  3.60978  -1.60597  -0.693719   -0.423944   -0.0786416  0.716564 
C  2.37776  -1.13663  -0.252586    0.504326    0.646452  -1.23328  
C -2.76424   1.20954  -0.604538    1.45758    -0.595816  -0.456322 
C -4.03177   1.47086  -0.146044   -0.514276   -0.280089   2.16468  
H -5.96933   0.935236  3.49793     0.63512    -0.0525952  0.878786 
H -6.84805   2.08836   2.63917    -0.411439    1.15692    0.618569 
H -5.12516   2.48171   3.02389    -0.266403   -0.893353  -0.868499 
H -7.75667   0.203988  1.78094     0.0744257   0.211823  -0.031691 
H -7.11355   0.267333  0.110859   -0.744075    0.448788  -1.0925   
H -6.54159  -0.952029  1.14107    -0.223965    0.360777   0.470602 
H -4.19188  -0.910312  2.24383    -0.103672   -0.275421   0.892465 
H -1.86011  -1.23464   1.53676     0.506961   -0.559952   0.506567 
H -0.635406 -1.54627  -0.757892   -0.625927   -0.258297   0.0560689
H  0.361598  1.28555  -0.201143   -0.821869    0.185841  -0.273519 
H  2.06986   1.49523  -2.33929     0.09002    -0.0311353 -0.0547564
H  4.21418   0.621116 -3.15977     0.397422    0.268189  -0.621355 
H  4.09256  -2.4669   -0.28606    -0.100795   -0.463012   0.413886 
H  1.75576  -1.69934   0.382465   -0.243835   -0.485232   0.869415 
H -2.36972   1.7203   -1.48126    -0.181125   -0.052886   0.0936204
H -4.62149   2.30365  -0.493746   -0.00736407 -0.159471  -0.358759 
36
Energy=-232.719264964 Properties=species:S:1:pos:R:3:forces:R:3
C  1.75084    -4.62855   1.3388     0.940515   -0.72875    -1.04834   
N  0.587926   -4.51391   0.51203   -0.877285   -0.693453    0.657852  
C  0.49996    -5.36794  -0.655039  -1.24148     1.06078    -0.289973  
C -0.00898839 -3.27911   0.481517  -1.53704     2.48091    -0.214553  
C  0.568069   -2.20076  -0.248941  -0.942552   -1.12785     0.774915  
C  0.0295374  -0.948642 -0.210447  -1.95721    -0.275138    0.354894  
C -1.24451    -0.732464  0.406531   1.40394    -0.0520393  -0.520601  
C -1.90383     0.554859  0.26387    0.244559    0.756473    0.23575   
C -1.3676      1.75018  -0.071913   0.806748   -0.439223   -0.207238  
C -1.97142     3.0714   -0.206166  -1.13721    -0.335384   -0.557891  
C -2.87656     3.54788   0.747549  -0.102232   -0.52907     0.415399  
C -3.62586     4.67982   0.56418    0.897836    0.279472   -1.10237   
C -3.40258     5.4165   -0.621688  -0.886479    0.506173    1.72413   
N -4.08313     6.68603  -0.791116   0.252582    0.0117092  -1.2707    
O -5.01472     6.9414   -0.0626066  0.0873111   0.0774106   0.167422  
O -3.70496     7.40116  -1.72346   -0.297466   -0.598731    0.999748  
C -2.5466      4.97219  -1.58231    0.823892   -0.637235   -0.44166   
C -1.84228     3.78604  -1.40992   -0.813148    0.214015    1.00742   
C -1.83261    -1.79965   1.10111   -0.398689    0.712033   -0.290062  
C -1.25707    -3.04557   1.14064    2.0083     -0.233025   -0.116452  
H  2.50038    -3.92551   0.977962   0.382111    0.651364    0.541655  
H  2.12522    -5.56815   0.960791   0.579982   -0.775153    0.753898  
H  1.68516    -4.63655   2.44724   -0.529038    0.192763   -0.879523  
H  1.39824    -5.44197  -1.25576    0.292678    0.00498281 -0.0846377 
H  0.158266   -6.29941  -0.289302   0.134965   -1.49182     0.18616   
H -0.35151    -5.04488  -1.30988    0.817969    0.219498    0.442841  
H  1.35779    -2.4457   -0.911128   0.890371    0.0484797  -0.194942  
H  0.418415   -0.176176 -0.815634   0.482385    0.625609   -0.354986  
H -2.94993     0.505989  0.475449  -0.588636    0.164366    0.232301  
H -0.322928    1.80858  -0.376191   0.0176631  -0.328355    0.130208  
H -3.01551     2.94735   1.639      0.00300617  0.115411    0.00484547
H -4.30809     5.00867   1.29908   -0.564785    0.343743    0.450983  
H -2.46974     5.58134  -2.45609    0.21462     0.0374855  -0.529252  
H -1.32924     3.31638  -2.19926    0.745104   -0.071963   -0.761702  
H -2.79541    -1.61255   1.57351    0.17013    -0.160824   -0.017942  
H -1.61372    -3.83669   1.78029   -0.323413   -0.0246567  -0.197601  
36
Energy=-232.048493291 Properties=species:S:1:pos:R:3:forces:R:3
C -5.53184   -1.90686   -3.27011  -0.620682  -0.0530637  1.20174   
N -4.81949   -0.664811  -3.23231  -1.36662    0.257936  -1.74889   
C -4.68636   -0.0392633 -4.53106   1.6814    -0.629712   0.0531998 
C -3.83804   -0.493307  -2.28928   2.18991    0.607095   1.58156   
C -2.61473   -1.21988   -2.35994  -1.29944    1.01477   -0.0416431 
C -1.67314   -1.12193   -1.37855  -1.07074    1.69616    0.0787389 
C -1.8053    -0.133038  -0.351316  1.59376   -3.10705   -0.999287  
C -0.493683  -0.345707   0.411799 -1.88989    3.42299    1.36117   
C  0.0433898  0.780648   0.933293  0.100682   0.161993   0.0705585 
C  1.09124    0.907301   1.93443  -0.0201468 -0.117284   0.412512  
C  2.02985   -0.103331   2.16579  -0.240185  -0.465829  -0.414116  
C  2.92119   -0.069243   3.20536  -0.472641   1.36989    0.287212  
C  2.91488    1.08389    4.02333   1.14025   -1.65035   -0.291433  
N  3.92186    1.19649    5.06133   0.278366   1.34253    0.192989  
O  3.99327    0.335866   5.90869   0.0583413 -0.161669  -0.317163  
O  4.60555    2.22411    5.0456   -0.722558  -1.07575   -0.0568714 
C  2.0017     2.077      3.84243  -0.606958   0.517571  -0.392752  
C  1.06009    1.99644    2.82281   0.735718  -1.14591    0.0706274 
C -2.99509    0.607527  -0.295318  1.56799    0.242305   0.989917  
C -3.98863    0.457523  -1.23101  -0.197866  -1.76393   -1.21672   
H -6.57393   -1.59074   -3.25125  -0.506359  -0.444668  -0.657791  
H -5.3921    -2.27661   -2.26528   0.138538  -0.919317   0.266056  
H -5.3506    -2.7033    -4.02235   0.28525    0.733413   0.213578  
H -5.50412   -0.253685  -5.20821  -0.118968   0.0117971  0.299323  
H -4.53278    0.994151  -4.36786  -0.334755   1.34821    0.0077181 
H -3.72208   -0.347713  -5.01399  -0.486553  -0.231444  -0.130642  
H -2.42457   -1.7414    -3.26217   0.0241929 -0.829367  -0.456002  
H -0.738976  -1.60312   -1.47837   0.579217  -0.660657  -0.0817567 
H -0.13573   -1.29037    0.759593 -0.265798  -0.41218   -0.428403  
H -0.365333   1.7527     0.658702 -0.164629  -0.283536  -0.0458696 
H  1.99386   -0.968522   1.51404   0.190051   0.0701269  0.0404207 
H  3.61138   -0.852553   3.35945   0.532025  -0.549745   0.231541  
H  2.05648    2.89167    4.53075  -0.277274   0.511155   0.143295  
H  0.227587   2.6378     2.77364  -0.465031   0.948648  -0.0934422 
H -3.08181    1.34613    0.499728 -0.14875   -0.115388  -0.122199  
H -4.96294    0.907722  -1.12971   0.180153   0.360276  -0.00717246
36
Energy=-231.681048418 Properties=species:S:1:pos:R:3:forces:R:3
C  2.34278   -3.48024    2.82093    1.57627   -0.422806   0.87827   
N  2.62697   -2.45178    1.86218   -0.0790413 -0.500517  -0.670078  
C  3.85154   -1.69544    2.01858   -1.23369    1.21897    0.42701   
C  1.51831   -1.85373    1.31887   -2.02766    1.75278   -1.48256   
C  0.719142  -0.954411   2.08172    1.10433   -0.859106  -1.08625   
C -0.433107  -0.426856   1.57843    0.747777  -0.0994147 -1.94082   
C -0.763776  -0.608323   0.197011  -0.227946  -0.0147703  2.65786   
C -2.08693    0.0430436 -0.0337167  0.337493   0.860335  -2.7611    
C -2.22186    1.292     -0.534696   1.21119    0.681669  -0.967759  
C -3.2464     2.00454   -1.34718   -1.70984   -2.0919     1.5047    
C -3.72993    3.28379   -1.0546     0.798755   0.15714    0.47159   
C -4.92948    3.75225   -1.5215     0.163437  -1.06179   -1.1849    
C -5.65711    2.90862   -2.39194   -0.105745   1.69275    0.299726  
N -6.86662    3.40499   -3.01998   -0.937581  -0.812587   0.598546  
O -6.93385    4.58997   -3.25473    0.0906461  0.0178167 -0.0758688 
O -7.78362    2.5998    -3.20564    1.10448    0.713013  -0.0308362 
C -5.22922    1.64922   -2.68128    0.613488  -0.809161  -0.17392   
C -4.04138    1.16414   -2.14604   -0.599826   1.25394    0.412448  
C  0.0378917 -1.46859   -0.567479  -1.31852    0.94141   -0.412159  
C  1.15529   -2.0736    -0.0473544  0.308416  -0.259841   2.12767   
H  2.64849   -3.09187    3.79148   -0.671884  -0.0538385  0.821068  
H  3.16504   -4.13465    2.57283    0.010931  -1.43928    0.241198  
H  1.38487   -4.039      2.87763    0.609538   1.00495   -0.548372  
H  4.51249   -2.0705     2.79041   -0.0830405 -0.194798  -0.089418  
H  4.30116   -1.65016    1.06257    0.976489  -0.301465  -0.978225  
H  3.62548   -0.616201   2.22434    0.0394779 -0.522985   0.380887  
H  1.12365   -0.626614   3.00426   -0.0252136 -0.0512316  0.939056  
H -0.97602    0.297524   2.12129   -0.583633   0.383592   0.598888  
H -2.93261   -0.609528  -0.0547019 -0.438419  -0.345879   0.211608  
H -1.35193    1.94452   -0.603701   0.504049  -0.33996    0.530771  
H -3.13832    3.89252   -0.380739  -0.0976461  0.0455416  0.00669841
H -5.27179    4.71958   -1.27497   -0.374488   0.677131   0.152815  
H -5.86348    1.07718   -3.32233   -0.11856   -0.524994  -0.234575  
H -3.78011    0.145867  -2.18701    0.240098  -0.865113  -0.493501  
H -0.236347  -1.60308   -1.6124     0.10532   -0.105074   0.157295  
H  1.70183   -2.84338   -0.567871   0.0905572  0.275471  -0.287766  
36
Energy=-233.100016423 Properties=species:S:1:pos:R:3:forces:R:3
C -4.58339    -2.90041  -3.73387  -0.170354    0.608704   0.129152 
N -3.43049    -3.25593  -2.96229  -0.818331   -2.05513    0.192796 
C -2.6806     -4.43079  -3.36399   0.894979    0.0155218 -0.717647 
C -2.76491    -2.31133  -2.20241   0.559003    0.569514   0.256199 
C -3.01105    -2.23161  -0.837053  0.472423    0.121752  -0.275708 
C -2.33123    -1.31978  -0.070649 -0.265299   -0.556793   1.81042  
C -1.37362    -0.454954 -0.546671 -0.123439   -0.0999661 -1.13191  
C -0.67453     0.50559   0.235799  0.77349     0.588413   0.194002 
C -0.683218    0.748032  1.56224  -0.688626   -0.415104  -0.408935 
C -0.0677534   1.84456   2.2397    1.05023     0.922225  -0.498919 
C  0.727779    2.80601   1.55094  -0.363425   -0.289874   0.262373 
C  1.37723     3.82123   2.22638  -0.00464979 -0.182532  -0.652053 
C  1.30735     3.85873   3.61442   0.16548     1.08645   -0.157755 
N  2.00666     4.9191    4.30494   0.922804    0.557076   0.110352 
O  2.48692     5.86383   3.68106  -0.711772   -0.917625  -0.226906 
O  2.16545     4.82354   5.50828  -0.449326   -0.413569   0.0827226
C  0.507874    2.96376   4.31383   0.896872    0.415551  -0.292212 
C -0.16643     2.00316   3.61984  -0.60021    -0.977238   0.628211 
C -1.16998    -0.501498 -1.94634   0.154       0.15803    0.633701 
C -1.80506    -1.43497  -2.72655  -0.225261    0.593775  -0.85044  
H -4.45987    -1.91082  -4.16796   0.274211    0.175373  -0.704111 
H -5.43854    -2.73921  -3.08078  -0.437463   -0.453369   0.273837 
H -4.81593    -3.6492   -4.49429   0.128959    0.232172   0.214423 
H -3.25094    -5.31127  -3.7695    0.0751627   1.10456    0.726885 
H -2.03554    -4.07567  -4.17471   0.416447   -0.475797  -0.496705 
H -1.97588    -4.78378  -2.5836   -0.728839    0.212593  -0.0854446
H -3.65309    -2.91429  -0.334414 -0.553043   -0.338877  -0.0475574
H -2.50892    -1.36935   1.01233   0.0172696   0.204725  -0.411556 
H -0.00249643  1.08997  -0.366679  0.105137    0.362974  -0.215348 
H -1.26896     0.083578  2.16628  -0.267661   -0.0983406  0.404922 
H  0.796536    2.7259    0.473978  0.116941    0.159972   0.171733 
H  1.97028     4.55391   1.67109  -0.223238   -0.263378   0.368692 
H  0.56774     2.98973   5.37496  -0.337975    0.066519   0.596385 
H -0.764103    1.31496   4.22002   0.0604816   0.0209463 -0.36888  
H -0.502335    0.215165 -2.40606   0.0797052  -0.0895266  0.0199996
H -1.61925    -1.32944  -3.80559  -0.194684   -0.54973    0.465283 
36
Energy=-232.562132307 Properties=species:S:1:pos:R:3:forces:R:3
C -6.58935   0.922727   1.58522   -0.847332  -0.487541    0.451392 
N -5.77482  -0.220887   1.87482    0.412523  -0.877471    0.339835 
C -6.34549  -1.53475    2.12293   -1.31088    0.160724    0.602806 
C -4.4858   -0.251542   1.37465    1.09924    0.00611489 -0.66709  
C -3.42158   0.0938389  2.19884   -0.157953  -0.584514   -0.466802 
C -2.13758   0.0346113  1.72053    1.46028    0.138062    1.17865  
C -1.79147  -0.371767   0.452999  -1.65403    1.41038    -1.01239  
C -0.514741 -0.251422  -0.203928   1.8381    -0.831464    0.216066 
C  0.423375  0.708074  -0.336611  -1.51659    0.395053    0.681602 
C  1.69645   0.661326  -0.986541   0.686862  -1.53466    -1.28332  
C  1.92064  -0.31124   -2.00413   -0.0383349  0.47876     0.409625 
C  3.15754  -0.457064  -2.60203   -0.23465   -0.453032   -0.0156369
C  4.22033   0.315563  -2.14763    0.426163   0.0211326  -0.48269  
N  5.52565   0.126656  -2.74106    0.921243   0.226132   -1.1119   
O  6.16532   1.09587   -3.14582   -0.927719  -0.183261    0.868768 
O  5.93519  -1.0063    -2.9173    -0.595743  -0.111607    0.393605 
C  4.02796   1.30121   -1.18805    0.343076  -0.884393   -0.586127 
C  2.7852    1.46232   -0.650796  -0.578163   0.834199    1.06215  
C -2.88289  -0.666114  -0.39839    0.64267   -0.201484    0.313228 
C -4.17274  -0.657206   0.0702458 -0.487666   0.348982   -0.709975 
H -6.51211   1.65331    2.38725    0.5549     0.472359    0.0170052
H -7.6311    0.621511   1.67365   -0.261869  -0.149046   -0.490616 
H -6.40091   1.37348    0.608326   0.0345069 -0.0604142   0.0833568
H -5.67585  -2.38435    2.43069   -0.160842   1.34729    -0.604075 
H -6.98626  -1.31403    2.98328   -0.204889  -0.559333    0.271261 
H -7.04585  -1.89064    1.33994    0.489708  -0.00954266 -0.120507 
H -3.55205   0.326021   3.2284    -0.372531   0.286724    0.417848 
H -1.33991   0.235532   2.4487    -0.1508     0.103899   -0.430927 
H -0.237317 -1.2524    -0.481755   0.389235  -0.408851   -0.732597 
H  0.175307  1.6766     0.050518  -0.121262   0.50338     0.313493 
H  1.0837   -0.926426  -2.30756    0.1722     0.048966   -0.0634779
H  3.29813  -1.20248   -3.39035    0.0612783  0.339475    0.344292 
H  4.89545   1.79464   -0.821643   0.275506   0.613812    0.140207 
H  2.69438   2.23752    0.112006  -0.253497  -0.253035   -0.114807 
H -2.69278  -0.899745  -1.43761    0.0149942 -0.0655372   0.0473242
H -4.93834  -0.83602   -0.699098   0.052261  -0.080254    0.740425 
36
Energy=-231.950829835 Properties=species:S:1:pos:R:3:forces:R:3
C -6.46696  -1.99736   -1.06533    0.299096    0.533774  -0.561178  
N -5.21258  -2.68909   -1.08219    0.218418   -0.472199  -0.240426  
C -5.03291  -3.83149   -1.96393   -0.816281   -1.0272     0.109924  
C -4.04261  -2.04025   -0.731632   0.869329    0.718992   0.0891564 
C -3.54411  -2.17366    0.558657   0.309441   -0.0665261 -0.79076   
C -2.36739  -1.56028    0.905105   1.33938    -0.285314   1.65661   
C -1.59322  -0.810637   0.0505589 -2.13339     2.37869   -2.01296   
C -0.490399  0.129242   0.252487   2.04932    -0.439386   2.08123   
C -0.237448  1.40818    0.59691   -1.96234    -1.2601     0.372863  
C  0.971732  2.09496    1.01366    1.72042     0.178973  -1.57014   
C  1.49345   3.04898    0.09209   -0.333666   -0.219017   0.654597  
C  2.76337   3.57297    0.238471  -0.325035    0.193934  -0.381844  
C  3.57115   3.10297    1.2678     0.543974    0.413078  -0.0480428 
N  4.91858   3.61874    1.37072    0.826107    0.519501   0.810391  
O  5.6817    3.21531    2.24666   -1.05276    -0.38227   -0.503983  
O  5.24426   4.53223    0.634619  -0.398491   -0.214573  -0.352396  
C  3.08064   2.20579    2.2079     0.640909    0.529276  -0.777752  
C  1.80512   1.74336    2.07268   -0.902635   -1.11729    0.579004  
C -2.13569  -0.631057  -1.24412    0.0812269  -0.35099    0.359122  
C -3.28772  -1.27089   -1.62732   -0.447391    0.512127  -0.664918  
H -6.71841  -1.69571   -2.0796    -0.606028   -0.244868  -0.533751  
H -6.36683  -1.03062   -0.576267   0.142757   -0.180182   0.584613  
H -7.26904  -2.57944   -0.606144   0.112363   -0.01908   -0.0820098 
H -4.01396  -4.10555   -2.35329   -0.856922    0.996595   0.547775  
H -5.34214  -4.64394   -1.29774    0.150344   -0.738514  -0.315004  
H -5.76147  -3.86588   -2.79954    0.456389    0.407987   0.143882  
H -3.99748  -2.80985    1.28022   -0.52855    -0.185199   0.240179  
H -1.98597  -1.77819    1.91204   -0.113222    0.365415  -0.256408  
H  0.334771 -0.559613   0.278512   1.31984     0.131922  -0.0579237 
H -1.086     2.05824    0.679561  -0.608125    0.389426  -0.202736  
H  0.855538  3.3645    -0.723084   0.148679   -0.0270936 -0.00211638
H  3.13356   4.31419   -0.475963  -0.0306374  -0.350169   0.358391  
H  3.77419   1.81971    2.91514    0.15005    -0.108354   0.654332  
H  1.47731   1.02649    2.82744   -0.178939    0.0994457 -0.341686  
H -1.63106   0.0252551 -1.94076    0.00920891 -0.0820454  0.00759425
H -3.64628  -1.00117   -2.63165   -0.0928305  -0.598763   0.446365  
36
Energy=-231.827922209 Properties=species:S:1:pos:R:3:forces:R:3
C -3.5458    3.37176   4.20755  -0.14589    0.716518   0.172709 
N -2.57016   3.56122   3.17463  -0.583763   1.73158    0.798542 
C -1.51358   4.53456   3.37758   1.06969   -0.309423  -0.0456691
C -2.33456   2.52332   2.29148   0.48447   -0.719383  -0.610096 
C -2.92893   2.54278   1.0355    0.539095  -0.283559   0.526311 
C -2.67459   1.53413   0.141707 -0.204606  -0.381169  -2.23986  
C -1.834     0.471454  0.377694  2.64607    0.121248   2.30293  
C -1.25629  -0.648997 -0.374715 -1.51403   -0.408249  -1.8332   
C -0.117893 -1.04303  -0.980586 -1.64468    1.35983    2.0342   
C -0.108616 -2.11174  -1.94243   0.558843  -1.93359   -0.655652 
C -0.352497 -3.49546  -1.70268  -0.130783   1.27916    0.192774 
C -0.153941 -4.44369  -2.68762  -0.0349757 -0.0925474  0.206507 
C  0.362492 -4.04225  -3.91444  -0.196806  -0.522689   0.28205  
N  0.594707 -5.07034  -4.90464   0.94598   -0.805143  -1.59161  
O  1.67287  -5.65625  -4.98629  -0.792829   0.888108   0.923717 
O -0.290118 -5.28049  -5.71415  -0.266299   0.352898   0.550771 
C  0.571628 -2.6983   -4.19614   0.195912  -1.38953   -0.0478515
C  0.317368 -1.77555  -3.22508   0.317836   1.08893    0.0602386
C -1.27812   0.427401  1.67837  -0.235455   0.415428  -0.104174 
C -1.48215   1.44731   2.57368  -0.298619  -0.5276     1.0794   
H -4.54987   3.52047   3.81679  -0.380676  -0.561914  -0.301331 
H -3.46393   4.20533   4.90199   0.32159   -0.141782   0.357518 
H -3.45461   2.42035   4.73624  -0.0712699 -0.0449264  0.0113552
H -1.51835   5.16359   4.30992  -0.581682  -0.807844  -0.922359 
H -0.596693  3.93633   3.40853   0.546115   0.256118   0.208675 
H -1.38407   5.19467   2.49571  -0.419681  -0.0969145  0.372302 
H -3.51705   3.36185   0.697609 -0.425668   0.402349   0.142082 
H -3.10552   1.65607  -0.861444  0.119184  -0.2209     0.291358 
H -2.13764  -1.23872  -0.552383 -0.304925  -0.941066  -0.776301 
H  0.776308 -0.51908  -0.706117  0.461081   0.20183   -0.518946 
H -0.714764 -3.78199  -0.724083  0.0707613 -0.0557669 -0.0777791
H -0.362185 -5.49754  -2.48048   0.135063   0.449777  -0.129461 
H  1.04968  -2.46639  -5.11698  -0.0164842  0.417039  -0.56605  
H  0.51691  -0.736635 -3.4932   -0.098718  -0.185514   0.332177 
H -0.683898 -0.428832  1.969     0.105337   0.132314  -0.0474291
H -1.05642   1.26912   3.57218  -0.169194   0.616386  -0.377851 
36
Energy=-232.667997346 Properties=species:S:1:pos:R:3:forces:R:3
C  0.419178   5.0289    2.5873     0.901162    0.248497  -0.206938 
N  0.134345   4.6063    1.24728   -0.811398    2.04294    0.108227 
C  0.645281   5.3747    0.127966   0.785873   -0.376115  -0.586033 
C -0.208135   3.28608   1.01829   -0.053862   -0.899932  -0.376169 
C -1.54836    2.93173   0.921527   0.677898   -0.152227  -0.0667689
C -1.89578    1.63061   0.662038  -1.78335    -0.6316    -0.825767 
C -1.00091    0.605864  0.460433   1.84364     0.990897  -0.741345 
C -1.20721   -0.753276  0.0293651 -1.09761    -1.26723    0.49922  
C -1.79917   -1.33516  -1.03332   -0.0827414   1.43913    0.261665 
C -2.26692   -2.67877  -1.16517    0.410116   -1.42695    1.08082  
C -2.32481   -3.53874  -0.0299395 -0.0813091   0.334324  -0.47291  
C -2.70118   -4.86286  -0.147067   0.307541    0.179451   0.463996 
C -2.95913   -5.38022  -1.41148   -0.352526   -0.693896   0.0857147
N -3.29916   -6.78081  -1.53263   -0.972111   -0.779575  -0.0868871
O -4.03725   -7.16453  -2.43837    0.713937    0.974781   0.142468 
O -2.92279   -7.5515   -0.668475   0.405221    0.475046   0.174235 
C -2.95315   -4.56116  -2.53327    0.209038   -0.725993   0.676288 
C -2.63056   -3.24475  -2.38463    0.172685    0.938027  -0.999962 
C  0.359689   0.961869  0.617754  -0.477572   -0.204446   0.079033 
C  0.73341    2.26473   0.832915   0.759344   -0.0621565  0.797002 
H  0.758299   6.06187   2.55655   -0.547451    0.308975   0.0485914
H  1.31472    4.5232    2.94235    0.181842   -0.604891   0.575633 
H -0.403725   4.89446   3.29282    0.0174675  -0.0104982 -0.230448 
H  1.04473    6.40864   0.318721  -0.750519   -1.10225    0.324358 
H  1.4838     4.78023  -0.250176   0.466615    0.249737  -0.44097  
H -0.0708292  5.41326  -0.718157  -0.00533744  0.147626   0.609382 
H -2.33055    3.65136   0.956776  -0.212998    0.519679   0.290307 
H -2.96647    1.43621   0.511372   0.375608   -0.13287    0.144413 
H -0.888361  -1.39773   0.828812   0.159977   -0.577526   0.264131 
H -2.00743   -0.700524 -1.87196   -0.255625    0.298999  -0.385189 
H -2.07807   -3.11724   0.935693  -0.0987218  -0.198513  -0.0675607
H -2.75028   -5.49702   0.743048   0.00131473  0.165513  -0.469559 
H -3.07113   -5.03463  -3.47781   -0.3425     -0.0129743 -0.590096 
H -2.62254   -2.65138  -3.30054    0.106107    0.094001   0.349148 
H  1.11576    0.189417  0.569053  -0.012765    0.0375862 -0.163702 
H  1.81038    2.40728   1.0056    -0.556981    0.414431  -0.264322 
36
Energy=-231.954643351 Properties=species:S:1:pos:R:3:forces:R:3
C -5.21958   -0.105245   4.04902  -0.337176    -0.457155    0.532834  
N -4.42051   -1.19747    3.57686  -0.26909     -0.429404   -0.0985872 
C -4.96086   -2.54695    3.53462  -0.461348    -0.616515    1.00775   
C -3.43343   -0.940265   2.64294   0.68732      0.295823   -0.975398  
C -2.11249   -0.817595   3.05672  -0.437207    -0.402682   -0.634299  
C -1.12331   -0.59514    2.13316   2.25819     -0.255196    0.0388005 
C -1.32548   -0.498548   0.776193 -3.2351       2.18256    -1.43518   
C -0.540076  -0.0233099 -0.372752  2.57567     -0.924245    0.805295  
C -0.309518   1.04046   -1.16871  -0.0690633   -0.00326197  1.56136   
C  0.859401   1.23359   -2.02487  -0.811477     0.0458189  -1.24784   
C  1.07309    2.44433   -2.74604  -0.248097    -0.559261    0.685584  
C  1.9475     2.50251   -3.81407  -0.0682403    0.401999    0.27807   
C  2.57575    1.33559   -4.23426   0.718594     0.616546   -0.195628  
N  3.47478    1.40295   -5.36454   0.473638     0.611057   -1.12478   
O  4.18893    2.39015   -5.53132  -0.824711    -0.437704    0.867754  
O  3.46233    0.499421  -6.18054  -0.266952    -0.417185    0.562654  
C  2.42307    0.14852   -3.52938  -0.00831033   0.671666   -0.799478  
C  1.59573    0.128901  -2.44578  -0.0917321   -1.03436     0.543169  
C -2.67879   -0.566393   0.367946  0.0929652   -0.185875    0.433578  
C -3.68031   -0.83285    1.2676   -0.839426     0.395393   -0.308509  
H -4.6489     0.52273    4.72943   0.45897      0.375945   -0.335886  
H -5.97658   -0.508345   4.71853  -0.403508    -0.147855   -0.250707  
H -5.6834     0.479902   3.25185  -0.0494182    0.149514    0.00158455
H -4.6305    -3.27714    2.74553  -0.149383     1.32567     0.393773  
H -4.59601   -2.93446    4.49182  -0.0942995   -0.789717    0.0655143 
H -6.0658    -2.5847     3.62349   0.424005     0.195496   -0.453159  
H -1.81607   -0.974481   4.0659   -0.130327     0.107816    0.578543  
H -0.0938163 -0.596062   2.5166   -0.27254      0.283316   -0.226743  
H  0.169567  -0.830131  -0.41213   1.02021     -0.298932   -0.78806   
H -0.95625    1.88541   -1.03741  -0.213535     0.440986   -0.161158  
H  0.537839   3.32676   -2.42076   0.00233613  -0.0331434  -0.148302  
H  2.10283    3.44845   -4.34127  -0.000587766 -0.472107    0.161541  
H  2.8583    -0.724168  -3.95276   0.399673    -0.551222    0.0829275 
H  1.49751   -0.833479  -1.94058  -0.130082     0.350252   -0.0619917 
H -2.92428   -0.402379  -0.672983  0.00381514  -0.0814485   0.0508061 
H -4.69499   -0.794102   0.844621  0.296226    -0.352588    0.594167  
36
Energy=-231.879415107 Properties=species:S:1:pos:R:3:forces:R:3
C -2.4229    1.96898    5.2285     0.110973   -0.498922   0.37941   
N -3.32813   1.49058    4.22646   -0.781748    0.504153   1.39464   
C -4.66976   2.04545    4.23088   -0.482731   -0.168983  -0.817332  
C -2.83022   1.00407    3.03143    0.293946   -0.0143654 -1.11057   
C -2.72338  -0.368259   2.84053   -0.370091    0.695862  -0.387745  
C -2.26144  -0.859733   1.64637   -0.0878316  -1.93459   -0.861699  
C -1.89833  -0.0864128  0.568563   2.11039     2.81613    1.15807   
C -1.14901  -0.366794  -0.654354  -0.222127   -2.49015   -1.52126   
C  0.111092 -0.54287   -1.10095   -0.796213   -0.119257   2.28372   
C  0.653023 -1.094     -2.32949   -0.407026    1.11381   -2.1076    
C  1.27894  -0.160083  -3.20566   -0.134798   -0.651527   0.62553   
C  1.59729  -0.494737  -4.5077     0.135506    0.268381  -0.0921311 
C  1.23272  -1.74692   -4.98944    0.452778   -0.0637694 -0.0509435 
N  1.5331   -2.08502   -6.36296    0.988543   -0.124485  -1.64544   
O  2.57084  -2.68683   -6.6337    -0.84028     0.316869   1.08327   
O  0.791883 -1.69487   -7.24657   -0.313414    0.0786245  0.73907   
C  0.660135 -2.69555   -4.15185    0.405589    0.76444   -1.0247    
C  0.404313 -2.35938   -2.85547   -0.843743   -0.39497    1.32056   
C -1.95452   1.31021    0.789941  -0.227106   -0.459127   0.0327663 
C -2.45519   1.82512    1.95939    0.432664    0.841216   0.197935  
H -1.46025   1.46729    5.16083    0.217519    0.221131  -0.533587  
H -2.76955   1.63009    6.20256   -0.42639     0.333505   0.362391  
H -2.31414   3.05573    5.2157     0.171419    0.10272    0.0719243 
H -4.84436   3.11781    4.52162    0.702436   -0.880611  -0.00321385
H -4.99033   1.94788    3.18817   -0.292421    0.236431   0.0107404 
H -5.36945   1.39778    4.79761    0.405231    0.363773   0.164269  
H -3.06852  -1.07085    3.56037   -0.0356598  -0.137199   0.596471  
H -2.28505  -1.95195    1.53071    0.304963    0.349205  -0.0231197 
H -1.94836  -0.686683  -1.29841   -0.124821   -0.195358  -1.27447   
H  0.899219 -0.328727  -0.406362   0.42571     0.387537   0.485643  
H  1.51289   0.821095  -2.8138    -0.0481757  -0.0409263 -0.147721  
H  2.08995   0.237319  -5.15443   -0.237022   -0.354441   0.209432  
H  0.32529  -3.59849   -4.60222   -0.00685045 -0.695824   0.0891629 
H -0.063375 -3.13533   -2.24702    0.0425973   0.386973   0.0766978 
H -1.59307   1.98073    0.0215325 -0.0797789  -0.0298274  0.00670922
H -2.38566   2.91981    2.04191   -0.44204    -0.526422   0.313117  
36
Energy=-232.133384085 Properties=species:S:1:pos:R:3:forces:R:3
C  2.12607   -4.01996  -2.32823   -0.0867123 -0.430015   -0.50794  
N  0.871482  -4.18446  -1.65548    0.589084  -1.57743    -1.16128  
C  0.632019  -5.42573  -0.943359  -0.260452  -0.00792385  1.10055  
C  0.176375  -3.05927  -1.25117   -0.472047   0.676701    0.656061 
C -0.884526  -2.5952   -2.01946    0.135309  -0.170084    0.849644 
C -1.59984   -1.4995   -1.60871   -2.0719     0.831528   -0.551865 
C -1.36585   -0.801329 -0.447095   3.98603    1.08194     1.22831  
C -1.76363    0.497629  0.127021  -2.90707    0.169061   -1.0066   
C -1.35814    1.75391   0.402023   1.4415    -1.5379     -0.563094 
C -2.07797    2.85582   0.962969  -1.94215   -0.218025    1.00527  
C -3.17954    2.58622   1.82639    0.408571   0.17346    -0.315779 
C -3.97038    3.60335   2.32508   -0.154617  -0.601202   -0.0189995
C -3.72516    4.90923   1.91583   -0.622195   0.0714889   0.909131 
N -4.58214    5.94929   2.43953   -0.983255   0.663853   -0.148234 
O -5.72295    5.70023   2.82541    1.06494   -0.690281   -0.276672 
O -4.16592    7.09339   2.42662    0.528855  -0.140693   -0.133878 
C -2.63545    5.21245   1.10965   -1.01624   -0.0786995   0.371049 
C -1.83738    4.19668   0.673341   1.13962   -0.0787692  -0.903189 
C -0.248573  -1.24358   0.300449  -0.0930602 -0.372604   -0.337329 
C  0.454203  -2.36374  -0.0666544  0.95426    0.027257    0.324686 
H  2.01286   -3.40602  -3.21887   -0.0583855  0.646859    0.163903 
H  2.40448   -4.97665  -2.7653     0.23526   -0.287718    0.341018 
H  2.92165   -3.6476   -1.67907    0.195317   0.114951   -0.046086 
H  1.43102   -6.21718  -0.930241  -0.57713    1.12618    -0.490073 
H  0.48177   -5.11565   0.0962475  0.0230652 -0.422067    0.424044 
H -0.332198  -5.88902  -1.23641    0.478556   0.111183   -0.266113 
H -1.22749   -3.10962  -2.88472    0.158316  -0.294511   -0.503173 
H -2.47809   -1.23945  -2.21529    0.383961   0.201634    0.127199 
H -2.81821    0.296821  0.187319  -1.16691    0.781282    0.6417   
H -0.323093   1.97176   0.226878   0.598744   0.152004   -0.258212 
H -3.37062    1.55525   2.09396   -0.0419882  0.146888    0.0350258
H -4.80134    3.36906   2.99701    0.324991   0.243699   -0.288338 
H -2.55569    6.21386   0.761707   0.401613   0.548308   -0.0578351
H -1.00735    4.48863   0.0276956 -0.120864  -0.339057    0.0944421
H  0.0551496 -0.68423   1.17542   -0.0379663 -0.0956885  -0.0159472
H  1.34016   -2.56899   0.552178  -0.435031  -0.425608   -0.421389 
36
Energy=-232.383064221 Properties=species:S:1:pos:R:3:forces:R:3
C -5.19736   -1.61791   -3.72214   -0.669547  -0.665001   -0.319837 
N -5.24154   -1.68125   -2.29041   -0.417185  -0.685496   -0.160631 
C -6.0853    -2.66142   -1.62585   -0.894761   0.294594    0.289755 
C -4.12637   -1.2688    -1.58403    0.913325   0.0794771   0.663639 
C -4.09147    0.0106148 -1.04272    0.126198  -0.648536    0.243531 
C -3.00331    0.416142  -0.31307   -0.194975   1.60926     0.920527 
C -1.9067    -0.367682  -0.0399017  0.191409  -0.722145   -2.09367  
C -0.674887   0.0620816  0.553381   0.834806   0.640175    1.93624  
C  0.0230448  1.21576    0.538616  -1.58454    0.287364    0.189687 
C  1.12631    1.68042    1.36943    1.61422   -0.743304   -0.709941 
C  2.22929    2.28732    0.701045  -0.794119  -0.0806985   0.417978 
C  3.44213    2.47488    1.33548    0.0773968  0.211954   -0.238878 
C  3.60609    1.99519    2.63007    0.0825367  0.504915    0.0886288
N  4.88518    2.16373    3.28308    1.69807    0.769595    0.437792 
O  5.17461    3.24301    3.79665   -1.07034   -0.712034   -0.550795 
O  5.69478    1.25508    3.24727   -0.753677  -0.250517   -0.175602 
C  2.54094    1.43721    3.32535    1.16906    0.270002   -0.483361 
C  1.33818    1.31147    2.69557   -1.27847   -0.756686    0.201736 
C -1.92313   -1.64809   -0.642386   0.0711061  0.422379    0.580529 
C -3.01917   -2.09219   -1.33872    0.404627  -0.513287   -0.67283  
H -5.93738   -0.90614   -4.08093    0.137183   0.736255   -0.11049  
H -5.59658   -2.552     -4.11187    0.405212  -0.476541   -0.29595  
H -4.20834   -1.41812   -4.14036   -0.16538    0.0150416   0.194806 
H -5.64787   -3.49277   -1.00741    0.216908   0.692011   -0.858023 
H -6.64449   -2.01972   -0.936621  -0.280496  -0.379706    0.476864 
H -6.85775   -3.08083   -2.30234    0.74152    0.132796    0.133309 
H -4.92086    0.673942  -1.09785   -0.477773   0.205272   -0.368419 
H -3.0783     1.40525    0.159078   0.265074  -0.281402   -0.246231 
H -0.375962  -0.684579   1.267      0.693036  -0.380317    0.219568 
H -0.354267   1.9952    -0.0934933 -0.0502271  0.271987   -0.63713  
H  2.08333    2.61295   -0.320549   0.135055  -0.07164     0.059559 
H  4.2679     2.95596    0.802997  -0.305512  -0.234717    0.282943 
H  2.75445    1.01116    4.2757    -0.230378  -0.0429041   0.664432 
H  0.541515   0.849342   3.28107    0.0176746  0.0925236  -0.379154 
H -1.05278   -2.2845    -0.551896  -0.0443355  0.00101347  0.0669857
H -2.88822   -3.07428   -1.81657   -0.582695   0.408314    0.232435 
36
Energy=-232.638326144 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63078   1.05551   -1.5454    0.0156021  -0.7798    -0.707381  
N -6.11398   0.290755  -0.448996 -1.05107    -0.439946  -0.0428292 
C -6.93868  -0.742536   0.156492 -0.617614    0.232011   0.872567  
C -4.74812   0.127708  -0.305644  0.960923   -0.270104  -0.00525031
C -4.04408   0.961599   0.554641  0.0164344  -0.617199  -0.132402  
C -2.69498   0.7856     0.727507  0.626071    0.994945   1.40961   
C -1.948    -0.194658   0.117037 -0.811582    0.280955  -1.44198   
C -0.523983 -0.310024   0.156895  1.35536    -0.688567   0.769035  
C  0.467457  0.576392   0.379634 -1.32213     0.657524  -0.101441  
C  1.88507   0.386285   0.394717  1.02516    -1.71096   -0.63183   
C  2.44375  -0.698722  -0.34168  -0.242516    0.548505   0.364985  
C  3.79459  -0.984065  -0.291774 -0.0852762  -0.313703  -0.129212  
C  4.60971  -0.237709   0.551715  0.241843    0.0879119 -0.398912  
N  6.01768  -0.557775   0.630476  1.7397     -0.507519  -0.603191  
O  6.81127  -0.0294066 -0.146325 -1.28778     0.107262   0.474217  
O  6.39002  -1.41138    1.41476  -0.755091    0.258791   0.144309  
C  4.10686   0.852251   1.2506    0.555034   -1.10553   -0.27246   
C  2.77992   1.14686    1.14335  -0.983263    0.939561   0.586278  
C -2.65973  -1.00273   -0.8012    0.490192    0.0494333  0.579775  
C -4.01718  -0.874805  -0.957354 -0.0795182  -0.155003  -0.934231  
H -7.52131   0.557137  -1.92165  -0.501967    0.284535   0.207262  
H -5.96655   0.977204  -2.40357   0.487635    0.432356  -0.174865  
H -6.82526   2.10281   -1.30387   0.00689492 -0.0889956  0.0805485 
H -6.60377  -1.81555    0.194568  0.117442    1.01002   -0.585292  
H -6.98001  -0.390773   1.19286  -0.245689   -0.552129   0.458921  
H -7.99111  -0.70352   -0.191511  0.73556    -0.0716636 -0.178399  
H -4.52607   1.69039    1.16083  -0.472645    0.434248   0.0194391 
H -2.21718   1.42044    1.48617   0.0071016  -0.190241  -0.410271  
H -0.256461 -1.35112    0.13131   0.432877   -0.437748  -0.391656  
H  0.173613  1.59809    0.518324 -0.193636    0.549023   0.135443  
H  1.77647  -1.28754   -0.957338  0.179899    0.0217176  0.0361272 
H  4.19894  -1.81454   -0.878015 -0.0982929   0.368348   0.283695  
H  4.75995   1.32479    1.94374   0.213417    0.622912   0.230716  
H  2.4343    2.00109    1.72806  -0.188026   -0.241242  -0.209918  
H -2.1197   -1.73194   -1.39054  -0.0203784  -0.0376018  0.0761322 
H -4.44697  -1.50969   -1.74615  -0.250665    0.327907   0.62246   
36
Energy=-233.524285453 Properties=species:S:1:pos:R:3:forces:R:3
C  0.00468172  5.6861   -0.00491817  0.732343  -0.457008   -0.456394  
N -0.431507    4.76873   1.00405     0.441847   1.1027      0.882068  
C -0.79407     5.35764   2.29086    -0.543824  -0.163453   -0.870073  
C -0.728507    3.44417   0.740495    0.338829  -0.576741   -0.491371  
C  0.284734    2.52042   0.378377   -0.430454   0.586255    0.32821   
C -0.00731779  1.20524   0.101147   -0.616973   0.386296    0.386827  
C -1.33171     0.72934   0.201759    0.49652    0.427112   -0.0376738 
C -1.6804     -0.632884 -0.102348   -1.03146    0.140787   -0.14952   
C -0.90261    -1.71335  -0.282766    0.6126     0.770005    0.184031  
C -1.35105    -3.02582  -0.603001    0.503219  -0.633627    0.274028  
C -2.67893    -3.38946  -0.763523   -0.985591  -0.2263     -0.154156  
C -3.02671    -4.68536  -1.10304     0.133344   0.207158    0.315226  
C -2.03467    -5.66682  -1.20904    -0.340917   0.493361   -0.150656  
N -2.37826    -6.96775  -1.63022     0.351192  -1.19323    -0.193443  
O -3.55817    -7.26943  -1.71094     0.171495   0.164138    0.00273063
O -1.46101    -7.75042  -1.89704    -0.636722   0.643971    0.222406  
C -0.701431   -5.3422   -0.968344   -0.0217318 -0.0147481   0.0963756 
C -0.379127   -4.05161  -0.665651    0.163548   0.755527   -0.153622  
C -2.32643     1.65836   0.572651    0.0415996 -0.897884   -0.0852776 
C -2.04166     2.97761   0.809264    0.597842  -0.466696    0.00240262
H -0.830848    5.98557  -0.626913   -0.363682   0.440221   -0.18115   
H  0.702768    5.17661  -0.673517    0.146061   0.00634318 -0.0437858 
H  0.519878    6.5639    0.405678   -0.273446  -0.32029     0.0481041 
H -0.980558    6.43884   2.28362     0.306062  -0.31454    -0.374029  
H -1.70302     4.89292   2.58954    -0.931165  -0.3342      0.575106  
H -0.0559608   5.10766   3.02188     0.711506   0.0375854   0.558281  
H  1.30388     2.87168   0.423423    0.0788897 -0.0324212  -0.268055  
H  0.785048    0.533353 -0.134596    0.323396  -0.293777   -0.170088  
H -2.75978    -0.766361 -0.233031    0.27025    0.00113332  0.151969  
H  0.173304   -1.60145  -0.160499   -0.148068  -0.0642312  -0.0233571 
H -3.49115    -2.67113  -0.624604    0.411918  -0.202341   -0.153729  
H -4.07353    -4.92234  -1.23043     0.145201  -0.218652   -0.117366  
H  0.0497825  -6.10813  -0.985254    0.09737   -0.194284   -0.134167  
H  0.650498   -3.74157  -0.518533   -0.0828654 -0.281684    0.0485012 
H -3.3316      1.26873   0.708719    0.0383853  0.235127   -0.163751  
H -2.81296     3.66328   1.03081    -0.706517   0.48839     0.295398  
36
Energy=-232.756270802 Properties=species:S:1:pos:R:3:forces:R:3
C -6.79947   -0.399716   0.963061 -0.563562  -0.247041   -0.283759 
N -5.90922   -1.36292    0.386795  0.830777  -0.815483   -0.0650119
C -6.44242   -2.55646   -0.268115  0.018411   0.819829    0.589412 
C -4.56437   -1.08575    0.223439  0.942929   0.51335     0.48208  
C -3.70275   -0.935421   1.33973  -0.626829  -0.402913   -0.585796 
C -2.36736   -0.645438   1.18313  -0.254407   0.00218066 -0.82894  
C -1.80833   -0.520073  -0.106205 -1.23002    1.1144      0.769209 
C -0.453408  -0.0467573 -0.288588  1.53715   -0.596204   -0.919253 
C  0.341453   0.827255   0.351107 -1.71902   -0.93679     2.0827   
C  1.75977    1.09793    0.297313  0.599365   0.568632   -2.212    
C  2.8285     0.710862   1.09057  -0.231306  -0.342511    0.649977 
C  4.13173    0.983971   0.712964 -0.120679   0.527734   -0.0406353
C  4.37864    1.73107   -0.444417 -0.483728  -0.488948    0.287539 
N  5.70031    1.94873   -0.884749  1.6537     0.221813    0.376764 
O  5.92342    2.07067   -2.07851  -0.358627   0.0175499   0.407768 
O  6.5842     1.99834   -0.023708 -0.777882  -0.127187   -0.645823 
C  3.31606    2.20338   -1.21167   0.27439    0.13012     0.04482  
C  2.04108    1.89522   -0.836702 -0.301884  -0.383312    0.0719682
C -2.67654   -0.682202  -1.20622   1.17969   -0.13335     0.160689 
C -4.0149    -0.930826  -1.04969   0.358823  -0.2121      0.698691 
H -7.15696   -0.748201   1.92505  -0.0422983  0.108932    0.58714  
H -7.68213   -0.348411   0.321019 -0.161426   0.247809   -0.120551 
H -6.38878    0.614879   1.04352   0.201341  -0.530591   -0.0304797
H -5.82592   -3.46349   -0.235975  0.307344   0.669775    0.0949568
H -7.33307   -2.77324    0.271431 -0.920784  -0.439947    0.433813 
H -6.72819   -2.33071   -1.27263  -0.111112  -0.0456377  -1.02506  
H -4.11987   -1.15274    2.31073   0.0265517  0.233411    0.109905 
H -1.74467   -0.573195   2.04445   0.363905   0.129184    0.359118 
H -0.0176095 -0.595337  -1.13066   0.339759   0.224427    0.0407836
H -0.0731766  1.38496    1.18903  -0.457213  -0.0889516   0.151106 
H  2.67932    0.183875   2.03663  -0.127473   0.0274077  -0.447541 
H  4.93542    0.652895   1.35536   0.0994447  0.046631   -0.24847  
H  3.50388    2.83093   -2.06147   0.144118   0.0312717  -0.241464 
H  1.18425    2.19904   -1.42952   0.28       0.124897   -0.0015015
H -2.22479   -0.646531  -2.19381  -0.227228   0.201149    0.0461571
H -4.6525    -0.992512  -1.88862  -0.442221  -0.169532   -0.748315 
36
Energy=-232.97370342 Properties=species:S:1:pos:R:3:forces:R:3
C -5.7256     -3.38325   -0.851972  0.390127   -0.470211    0.497663 
N -4.75813    -2.87381   -1.77637  -0.465451    0.0707765  -1.22928  
C -5.06069    -3.00347   -3.20063   0.298672    0.401669    0.592217 
C -3.72127    -2.04348   -1.3922    0.631322    0.106407    0.855846 
C -2.65449    -2.52109   -0.589107 -0.617872    0.0311551  -0.73045  
C -1.62821    -1.69579   -0.192227 -0.512852    0.531292   -0.447581 
C -1.59392    -0.34692   -0.60451  -1.15389    -0.732228    1.09396  
C -0.620672    0.574146  -0.059593  1.14516     0.871078   -0.93007  
C -0.00710602  0.712847   1.12751  -0.760895   -2.24759    -0.77348  
C  1.12078     1.52622    1.47887  -0.0136479   1.65699     0.610432 
C  2.41886     1.47829    0.99518   0.32844    -0.355706   -0.525281 
C  3.34006     2.45587    1.32881  -0.114983   -0.146696    0.391402 
C  2.98657     3.46618    2.23046  -0.0666124  -0.479618   -0.59985  
N  3.89729     4.5054     2.51062   0.42478     1.17176     0.726952 
O  5.03332     4.42878    2.07096  -0.325644   -0.0641708   0.0365338
O  3.5011      5.45211    3.19755   0.258768   -0.822358   -0.568023 
C  1.7131      3.48529    2.79504   0.188653   -0.0300049   0.171519 
C  0.8121      2.52921    2.4273   -0.364597   -0.450968   -0.332758 
C -2.65718     0.110128  -1.41115   1.09545     0.318736    0.134475 
C -3.7004     -0.701289  -1.77283   0.622294   -0.457162    0.233231 
H -6.08748    -2.59565   -0.201279 -0.401748    0.316737    0.112049 
H -5.23764    -4.1077    -0.195472 -0.0402731  -0.275675    0.143677 
H -6.56076    -3.8948    -1.34731   0.340755    0.337779    0.0587127
H -4.87383    -2.13354   -3.8426   -0.127262    0.0832403   0.508363 
H -4.42512    -3.78209   -3.54873   0.66452    -0.83638    -0.716721 
H -6.06748    -3.34382   -3.31118  -0.683697    0.0645012  -0.188797 
H -2.63439    -3.58017   -0.384168 -0.00781191  0.00587937  0.257219 
H -0.827093   -2.09896    0.382672  0.385831   -0.0924871   0.336697 
H -0.327191    1.26455   -0.85781   0.173505    0.215315    0.309399 
H -0.286402    0.0385064  1.93517  -0.252053    0.0312975   0.0098677
H  2.75791     0.670354   0.341502 -0.362753    0.294883    0.110447 
H  4.33782     2.38627    0.919132 -0.034353    0.2537      0.0936592
H  1.46433     4.221      3.53537  -0.00483271  0.271524    0.0432924
H -0.206216    2.53228    2.8027    0.212416    0.125695    0.113642 
H -2.58928     1.13167   -1.77521  -0.258007   -0.0685931   0.16309  
H -4.5111     -0.319195  -2.33042  -0.591447    0.369428   -0.56206  
36
Energy=-232.731186043 Properties=species:S:1:pos:R:3:forces:R:3
C -2.25852    2.94327   -4.79073    0.481628   0.595675   0.241851  
N -3.12232    2.60697   -3.69943   -0.986124   1.0428    -0.219272  
C -4.55015    2.86017   -3.87837    0.719077  -0.447058  -0.370002  
C -2.69622    1.86473   -2.61332    0.819001  -0.0803599  0.641091  
C -1.7726     2.39423   -1.67648   -0.773736  -0.0542647 -0.553303  
C -1.33452    1.65499   -0.602475  -0.532233  -0.544787  -0.405266  
C -1.82206    0.348885  -0.385667   0.999757   0.587417  -1.28604   
C -1.25507   -0.493465   0.642832  -0.641248  -1.03724    1.33021   
C -0.0456608 -0.586418   1.22041   -0.301418   2.66797   -0.776955  
C  0.421193  -1.26637    2.40471   -0.217061  -2.2607    -0.0724001 
C  0.558843  -0.861773   3.72328   -0.113464   0.726979   0.0605072 
C  0.875813  -1.77045    4.71798    0.221588  -0.277448  -0.230242  
C  1.14116   -3.10333    4.38379   -0.318282   0.776887  -0.231224  
N  1.39474   -4.05333    5.39436   -0.11303   -0.756743   1.63321   
O  2.28353   -4.87477    5.23624   -0.378411   0.341693  -0.2483    
O  0.691074  -4.00594    6.40812    0.62088    0.164749  -0.946557  
C  1.09186   -3.51371    3.05338    0.441508  -0.067686   0.291563  
C  0.746846  -2.60733    2.09392   -0.393366   0.39498   -0.192829  
C -2.74765   -0.159595  -1.32099    0.260782  -0.238308   1.15686   
C -3.1531     0.56166   -2.41319    0.295352   0.554322   0.488451  
H -1.56305    2.13787   -4.99644    0.0148047 -0.357635  -0.250433  
H -1.64299    3.79741   -4.49835    0.218475   0.35266   -0.177971  
H -2.8079     3.22576   -5.69788    0.0322447 -0.306534   0.376231  
H -4.79918    3.74234   -4.48135    0.527219  -0.0172305  0.37257   
H -4.92993    2.01551   -4.40151   -0.936181  -0.855984  -0.722752  
H -5.04783    2.89705   -2.93357   -0.170979   0.261093   0.654131  
H -1.50361    3.43286   -1.7902     0.253266  -0.0253488 -0.0331805 
H -0.666284   2.09872    0.0985273  0.370424   0.110504   0.348136  
H -2.04249   -1.15368    1.02235    0.277086  -0.138639   0.210324  
H  0.751709   0.0589171  0.855979  -0.0691803  0.257581  -0.329017  
H  0.426497   0.182067   4.01974   -0.140738  -0.349398  -0.262421  
H  0.961033  -1.41391    5.73474   -0.0349602 -0.24575   -0.00412726
H  1.3593    -4.51907    2.79072   -0.0318162 -0.276663   0.0482056 
H  0.647463  -2.89205    1.05135    0.117633  -0.151314   0.214562  
H -3.16459   -1.14078   -1.11094    0.131183   0.0297742 -0.271462  
H -3.80373    0.136636  -3.12745   -0.649682  -0.375989  -0.484143  
36
Energy=-232.633515928 Properties=species:S:1:pos:R:3:forces:R:3
C -2.44761    -2.91367   -4.9307   -0.0174407  0.239274  -0.592829  
N -1.58667    -1.84073   -4.53076   0.4655     0.824532   0.555034  
C -0.957279   -0.999576  -5.54757  -0.383958  -0.568474   0.550592  
C -1.5301     -1.42169   -3.2142   -0.0225283 -0.331895   1.15204   
C -0.990726   -2.25278   -2.19957  -0.267751   0.555383  -0.887414  
C -0.945327   -1.84654   -0.886266 -0.363075   1.13735    0.342558  
C -1.41009    -0.56683   -0.516195  0.223449   0.753771  -1.72429   
C -1.46353     0.109447   0.775786  0.413904  -0.981161   2.28019   
C -0.659939    0.987398   1.39897  -0.51893    0.454971  -2.6736    
C -0.706301    1.5761     2.71452   0.038147  -1.06689    1.61903   
C -1.33131     2.71382    3.20054  -0.303555   0.44323   -0.451488  
C -1.37004     2.98064    4.55807   0.369213  -0.117799   0.0170835 
C -0.702111    2.13636    5.45233  -0.476975   0.183291  -0.689977  
N -0.808225    2.35951    6.84043   0.593339   0.0356368  1.52319   
O -1.76922     2.97937    7.26704   0.268629  -0.147252  -0.328295  
O  0.0884401   1.91946    7.56669  -0.756984   0.255013  -0.740263  
C  0.00437641  1.03347    4.97761   0.226323   0.31077    0.221294  
C  0.00243225  0.773089   3.63846  -0.273149  -0.0984367 -0.569489  
C -1.93448     0.251532  -1.53864   0.432224  -0.0545905  0.568286  
C -2.01706    -0.168782  -2.84019   0.342647  -0.560437   0.252955  
H -1.85975    -3.75711   -5.27379   0.137326  -0.559199   0.059659  
H -3.00989    -2.57143   -5.80285  -0.304673  -0.0111838 -0.117582  
H -3.17411    -3.2278    -4.1704    0.510031   0.251802  -0.00631773
H -0.439019   -0.0934366 -5.20973  -0.547256  -0.392702   0.416489  
H -0.220554   -1.6252    -5.99166   0.953402  -0.487206  -0.716445  
H -1.67148    -0.76412   -6.30662  -0.590359   0.496754  -0.610587  
H -0.531632   -3.17582   -2.51782  -0.166625  -0.161036   0.16837   
H -0.502113   -2.48497   -0.157699  0.179098  -0.286467   0.440658  
H -2.22713    -0.388102   1.38349  -0.0359657  0.344356   0.234968  
H  0.107631    1.49066    0.813632  0.174816  -0.247251  -0.300959  
H -1.80818     3.43596    2.53262   0.0817099 -0.446763   0.096446  
H -1.87891     3.87289    4.89444   0.0274653 -0.162777   0.202932  
H  0.570097    0.424739   5.65633  -0.0172408 -0.144034   0.246833  
H  0.497235   -0.101267   3.22789   0.0265741  0.107732   0.25237   
H -2.23104     1.25754   -1.25459  -0.147685  -0.174316  -0.163209  
H -2.46481     0.441912  -3.57552  -0.269645   0.606003  -0.628227  
36
Energy=-232.44607359 Properties=species:S:1:pos:R:3:forces:R:3
C -0.237537  -2.30546   -5.10377   0.484958   -0.124666   0.261348  
N -1.33664   -2.50497   -4.20728  -0.825525   -0.424497  -0.759224  
C -2.24064   -3.61843   -4.48741   0.668288    0.504874   0.730616  
C -1.42531   -1.8432    -2.99637   0.242986    0.903718   0.421105  
C -1.61571   -0.439163  -2.93689  -0.196645   -0.945722  -0.247542  
C -1.69012    0.225874  -1.7352    0.161988   -0.79926    0.311978  
C -1.60973   -0.483389  -0.518199  1.5351      0.151557  -1.24478   
C -1.48099    0.204876   0.75154  -1.16091     0.050282   1.74255   
C -0.770793   1.24234    1.22504   0.960822    1.59923   -2.67696   
C -0.76705    2.06477    2.42351  -0.977761   -2.44284    1.62902   
C -0.574343   3.4061     2.71501   0.272455    0.273105  -0.862722  
C -0.733457   3.88514    4.00373   0.045907   -0.439561   0.271904  
C -1.01437    2.99545    5.0469   -0.059162    0.154837  -1.22568   
N -1.2617     3.48501    6.34579   0.445587    0.627915   2.16887   
O -2.32852    4.02851    6.5829    0.490467   -0.294012  -0.428745  
O -0.370803   3.34817    7.19     -0.833037   -0.0522005 -0.954695  
C -1.12827    1.63087    4.79043   0.224337    0.227941   0.440571  
C -0.998214   1.18584    3.50741  -0.292021    0.176951  -0.062306  
C -1.43027   -1.88056   -0.59444  -0.495782    0.749886   0.819398  
C -1.31543   -2.53778   -1.79126  -0.365024    0.690375  -0.207355  
H -0.401205  -2.88144   -6.00716  -0.142765    0.194599  -0.243944  
H  0.65989   -2.72624   -4.64387   0.468683    0.0460048  0.0108556 
H -0.0259788 -1.25551   -5.34331  -0.297986   -0.165992   0.0774224 
H -2.01341   -4.5794    -4.00916   0.388614    0.056554  -0.0940542 
H -3.19577   -3.31724   -4.12912  -0.999966    0.155671   0.372461  
H -2.32238   -3.73478   -5.5464    0.102397   -0.228151  -0.63231   
H -1.79502    0.0688797 -3.87166   0.190933    0.164839   0.00470722
H -1.86739    1.2763    -1.73035   0.00726679  0.514401   0.105651  
H -2.20264   -0.259358   1.43245   0.0647744   0.193204   0.327674  
H -0.0460054  1.71612    0.565283 -0.00996017 -0.252523  -0.808775  
H -0.288361   4.12546    1.94317  -0.231627   -0.339061   0.110158  
H -0.585591   4.94052    4.18403  -0.121062   -0.100929   0.138697  
H -1.2782     0.942519   5.59972  -0.134813   -0.0919786  0.229516  
H -1.12755    0.138916   3.25221   0.101233    0.193348   0.398502  
H -1.43295   -2.4249     0.345971  0.258813   -0.0433193 -0.177984  
H -1.12594   -3.57578   -1.81917   0.0284359  -0.88458    0.0540577 
36
Energy=-233.41697882 Properties=species:S:1:pos:R:3:forces:R:3
C  1.3605     4.95841    1.3169    0.650391   0.361969  -0.0336553 
N  1.85658    3.81511    0.610397  0.323336  -1.00257   -0.312344  
C  3.2812     3.71767    0.296402 -0.746411   0.0892315  0.217575  
C  1.07657    2.68537    0.444899 -1.02865   -0.261455  -0.183133  
C -0.0788328  2.70239   -0.377203  0.716621   0.0874028  0.287683  
C -0.866176   1.58549   -0.533728  0.707321  -0.0811828  0.438108  
C -0.523219   0.373048   0.101068 -0.405885   0.921113   0.00735773
C -1.38936   -0.77543    0.020813  0.800867  -0.989991   0.460354  
C -2.6398    -0.932878  -0.444511  0.254315   1.34006    0.211746  
C -3.40689   -2.13401   -0.450585 -0.162748  -0.531056  -0.950855  
C -3.18804   -3.22241    0.379329  0.264327  -0.660386   0.574343  
C -3.95995   -4.36625    0.272722  0.08994    0.160842  -0.150229  
C -4.92372   -4.46349   -0.737397  0.298993   0.264312   0.40871   
N -5.76684   -5.59114   -0.812415 -0.433703  -1.19592    0.613638  
O -6.32503   -5.85537   -1.86519   0.168191   0.276469   0.183534  
O -5.90243   -6.26684    0.212354  0.188911   0.522703  -0.743914  
C -5.10236   -3.41454   -1.63664   0.135258  -0.122458  -0.0861387 
C -4.35144   -2.28471   -1.49266   0.112746   0.804346   0.417619  
C  0.634348   0.369943   0.907375 -0.527614  -0.783358  -0.505824  
C  1.396      1.49328    1.0958   -0.474179   0.0169665 -0.609996  
H  0.856326   5.63731    0.638989 -0.470575   0.226421  -0.120836  
H  2.22788    5.50646    1.69269  -0.022568   0.0225461  0.155168  
H  0.721566   4.71938    2.17665   0.0459474 -0.182841  -0.34033   
H  3.64234    2.7801    -0.144474 -0.665177   0.0792539  0.398818  
H  3.44582    4.47907   -0.427849  0.47616    0.772477  -0.863423  
H  3.8556     3.97342    1.16031   0.653683  -0.0662052  0.72996   
H -0.25811    3.60008   -0.948229 -0.23532    0.0677262  0.104741  
H -1.70731    1.62737   -1.18609  -0.391313  -0.0108643 -0.259706  
H -0.885336  -1.66615    0.411356 -0.241894   0.0540465 -0.0587919 
H -3.15959   -0.0594617 -0.834408  0.0984752 -0.115704  -0.103708  
H -2.40135   -3.21593    1.13833  -0.354496   0.199567  -0.253984  
H -3.76325   -5.18655    0.948468 -0.2542    -0.0514849 -0.115938  
H -5.79467   -3.51589   -2.45008  -0.239604  -0.0704674 -0.0785848 
H -4.48963   -1.4233    -2.13824  -0.071569  -0.26245   -0.0838033 
H  0.924776  -0.58335    1.34047  -0.024401   0.227928   0.186513  
H  2.22544    1.47783    1.74843   0.764826  -0.106984   0.459325  
36
Energy=-232.973095686 Properties=species:S:1:pos:R:3:forces:R:3
C -3.09815   -4.4311    3.01307   0.0441396 -0.507103   0.185323 
N -1.80222   -3.82058   3.02874  -0.0468093  0.1641     0.751688 
C -0.721576  -4.49138   3.74766  -0.763636  -0.192069  -0.689374 
C -1.51279   -2.73707   2.21981  -0.268726   0.89438   -0.282905 
C -2.12527   -1.47569   2.43168   0.470804  -0.771316   0.195605 
C -1.8518    -0.398617  1.62112   0.424     -0.642636  -0.353839 
C -0.921459  -0.514003  0.566723 -1.53422   -0.687147   0.116252 
C -0.753802   0.549012 -0.400801  1.62384    0.441724  -0.0600434
C -1.56824    1.44758  -0.978895 -0.444476  -0.890438   1.5943   
C -1.17621    2.54321  -1.80246  -0.468757   0.532675  -0.95379  
C  0.0503689  3.18768  -1.76447   0.683774   0.0257666  0.179325 
C  0.364312   4.17653  -2.68055  -0.372586   0.215372  -0.0909097
C -0.594744   4.59285  -3.6109    0.25097   -0.867928   0.857281 
N -0.259733   5.54913  -4.59133   0.765792   1.10879   -1.84668  
O -0.47158    6.73034  -4.36863  -0.0049137 -0.652811   0.10035  
O  0.240926   5.1391   -5.64314  -0.557496   0.215024   1.23472  
C -1.86367    4.0178   -3.61191   0.22842    0.38447   -0.0408735
C -2.13989    3.02325  -2.71989   0.0583964 -0.787044   0.574845 
C -0.313548  -1.77254   0.375317  0.333635   1.08681   -0.253757 
C -0.616319  -2.85621   1.1573   -0.210577   0.655475   0.417142 
H -3.61785   -4.2331    3.94332  -0.506601   0.220129   0.259617 
H -2.94675   -5.51284   2.98392  -0.112857  -0.192819  -0.178431 
H -3.72253   -4.16054   2.15197   0.384317   0.211611   0.276554 
H -1.04026   -5.16784   4.55057  -0.335998   0.536584  -0.182879 
H -0.218378  -5.0894    3.02617   0.880212  -0.947406  -0.567974 
H -0.0160532 -3.77763   4.11437   0.246565   0.562362   0.41336  
H -2.74002   -1.37363   3.31243  -0.223953   0.0525428 -0.109766 
H -2.30583    0.541695  1.83211  -0.222802   0.47151   -0.017035 
H  0.312206   0.610307 -0.645364 -0.143487   0.163262  -0.373238 
H -2.63184    1.4021   -0.751431  0.0719559 -0.131135  -0.124842 
H  0.804681   2.94132  -1.01259  -0.357685  -0.0963333 -0.288913 
H  1.33702    4.64413  -2.62231  -0.0895918  0.0510932 -0.200411 
H -2.61866    4.38275  -4.28128  -0.102945   0.0240714 -0.232718 
H -3.09731    2.51214  -2.71571   0.0441053  0.264295  -0.122167 
H  0.447227  -1.8344   -0.398043 -0.239969  -0.196178  -0.0308506
H -0.188681  -3.80031   0.957478  0.497164  -0.719679  -0.154964 
36
Energy=-232.330221302 Properties=species:S:1:pos:R:3:forces:R:3
C -1.06655   -1.24135   -5.75753   0.0633233   0.680244   0.174129  
N -1.86904   -1.54004   -4.61006  -1.58719    -0.181698  -0.161224  
C -2.85541   -2.61388   -4.71719   0.655355    0.6238    -0.258205  
C -1.60464   -1.03132   -3.35172   0.458316    1.01841    0.570186  
C -1.7592     0.349619  -3.06848  -0.0433869  -1.05766   -0.302134  
C -1.48372    0.863078  -1.82255   0.28338    -0.719379   0.966488  
C -1.06632    0.0151389 -0.774992 -0.712888   -1.75581   -0.825586  
C -0.746805   0.306067   0.615782  0.603662    2.17395    1.30347   
C -1.49193    0.369825   1.73186  -2.43486    -0.193973  -1.51084   
C -1.343      0.948753   3.05199   3.01661    -0.150619   0.15227   
C -2.00335    1.96226    3.72876  -0.714374    0.0479122 -0.46899   
C -1.55194    2.40982    4.95819   0.493191   -0.0824529 -0.0211481 
C -0.367497   1.89236    5.49484  -0.789012   -0.133539  -0.752034  
N  0.0573268  2.29302    6.77816   0.595089    0.0806416  1.95777   
O  0.349914   3.46271    6.96772  -0.298582   -0.414868  -0.272203  
O  0.11303    1.43105    7.66078  -0.038143    0.690342  -1.1176    
C  0.358362   0.933501   4.79159  -0.00350723  0.125706   0.445162  
C -0.122525   0.485079   3.59627  -0.335375   -0.198817  -0.0208428 
C -0.926944  -1.35727   -1.07024  -0.202633    0.531374   0.443351  
C -1.16222   -1.86244   -2.32202  -0.213263    0.665619  -0.209774  
H -0.212149  -1.90691   -5.79854   0.321947   -0.446818  -0.319697  
H -0.652549  -0.235536  -5.65321  -0.0936717   0.0805667  0.0107682 
H -1.63041   -1.27166   -6.69864   0.0409144  -0.123779   0.303724  
H -3.86841   -2.39391   -4.35764   0.437792    0.340792   0.295196  
H -2.93438   -2.79174   -5.76289  -0.271099   -0.34225   -0.933058  
H -2.48389   -3.51085   -4.27098   0.0472758  -0.792412   0.536071  
H -2.1928     0.961228  -3.84435   0.211724    0.191059  -0.00358635
H -1.644      1.90003   -1.6385   -0.0177094   0.526726   0.173731  
H  0.263723   0.72606    0.664574 -0.023576    0.10052    0.284601  
H -2.50034   -0.039293   1.70371  -0.305882   -0.0469605 -0.707919  
H -2.89459    2.44186    3.31563   0.266276   -0.340848   0.037105  
H -2.10449    3.19354    5.45686   0.140054   -0.10466    0.135715  
H  1.29928    0.585627   5.17226   0.148712   -0.117756   0.200737  
H  0.382222  -0.295826   3.03653   0.154817    0.236938   0.230652  
H -0.666502  -2.01058   -0.241963  0.105942   -0.0154914 -0.25994   
H -0.996673  -2.88396   -2.52994   0.0407747  -0.894808  -0.0763431 
36
Energy=-232.281420928 Properties=species:S:1:pos:R:3:forces:R:3
C -6.8512   -0.815535  -1.42196    0.380965  -0.33608    -0.126736 
N -6.10406  -0.0939284 -0.436057  -0.536381   1.09432     0.640227 
C -6.82024   0.537601   0.671004   0.12939   -0.401654   -0.902227 
C -4.72352  -0.138025  -0.370709   1.04307    0.0261229  -0.724494 
C -3.91965   0.423091  -1.39543   -0.760031  -0.28209     0.755107 
C -2.54628   0.369165  -1.34237    0.455749  -0.323463    1.01122  
C -1.89509  -0.223991  -0.240227  -1.54442    0.420218    0.682559 
C -0.473198 -0.336297   0.0210601  1.9489    -0.135187   -1.05046  
C  0.447198  0.589633   0.337974  -1.12035    2.85466     0.828044 
C  1.89408   0.680771   0.474733   0.0207279 -3.20426    -1.1368   
C  2.8225    1.67279    0.748966  -0.643448   0.735015    0.204588 
C  4.17688   1.39029    0.78678    0.0027196 -0.34991    -0.437276 
C  4.62869   0.105123   0.46604   -0.797346   0.642474    0.280397 
N  5.99984  -0.205422   0.572843   1.77556   -0.821259    0.481452 
O  6.80027   0.39679   -0.124565  -0.493552  -0.0257988   0.285252 
O  6.33022  -1.08212    1.37742   -0.599605   0.784981   -0.83902  
C  3.71877  -0.885901   0.104423   0.348416  -0.0585503   0.0326303
C  2.38647  -0.592493   0.104386   0.388793  -0.0116343   0.341728 
C -2.70871  -0.768704   0.775359   0.771104   0.230238   -0.252656 
C -4.07691  -0.751103   0.702987   0.107307   0.402943   -0.644535 
H -7.85904  -0.980002  -1.05881   -0.213158   0.16027    -0.141384 
H -6.41236  -1.80975   -1.53546    0.117342  -0.13614    -0.175071 
H -6.86552  -0.344485  -2.41314   -0.100797   0.114748    0.109984 
H -6.72423   1.62687    0.760992   0.459375  -0.187314   -0.223623 
H -7.84496   0.337018   0.468273  -1.02678    0.0175886   0.0714723
H -6.58181   0.0607255  1.59698    0.314207  -0.110368    0.820841 
H -4.43026   0.976641  -2.16804    0.110901  -0.161466   -0.218092 
H -1.97581   0.831387  -2.11422    0.374685   0.16614    -0.365858 
H -0.106937 -1.32984   -0.25943   -0.21785   -0.00441567  0.20753  
H  0.104262  1.58448    0.616781  -0.936009   0.13749    -0.183393 
H  2.51902   2.70555    0.93953   -0.0805879 -0.403441    0.0533013
H  4.86503   2.19136    1.01688    0.0863958 -0.201435    0.023344 
H  4.07021  -1.85141   -0.204676   0.166502  -0.235764    0.0513832
H  1.63793  -1.34493   -0.122374   0.685783   0.0284592  -0.0694906
H -2.19865  -1.16622    1.64858   -0.19993   -0.121315   -0.122767 
H -4.66129  -1.21506    1.44956   -0.417651  -0.304121    0.732819 
36
Energy=-232.865446743 Properties=species:S:1:pos:R:3:forces:R:3
C -6.79922   -1.51812     0.711573  0.0112253   -0.0646229   0.53542  
N -6.05264   -0.31684     0.422819 -1.83335     -0.70439    -1.26372  
C -6.73419    0.901635    0.72948  -0.41604      1.15891    -0.650352 
C -4.69709   -0.35913     0.371775  2.18446      0.593079    0.134661 
C -4.08037   -0.00645487 -0.850695  0.837839     0.312147    1.63041  
C -2.71041    0.12672    -0.930706  0.574435    -0.356702    0.370157 
C -1.89564   -0.129395    0.1923   -1.4773       0.541387    0.215752 
C -0.494527  -0.0319516   0.175176  2.06062      0.227918   -0.48758  
C  0.374595   0.0880409  -0.880469 -1.14002     -0.383785    0.246948 
C  1.81107    0.196008   -0.780098 -0.0363199    0.11918    -0.405791 
C  2.49876   -0.00546191  0.423859 -0.084817    -0.591846    0.480756 
C  3.88158    0.00863921  0.521046 -0.629899     0.846429   -1.32439  
C  4.59315    0.385088   -0.647186 -0.87875      0.120215    0.339304 
N  6.00073    0.476664   -0.550973  0.817942    -0.274446   -0.102112 
O  6.54288    0.0367085   0.450314 -0.275242     0.0313529   0.189702 
O  6.64317    0.941669   -1.47668  -0.373126     0.181666   -0.249148 
C  3.91842    0.702838   -1.8571    0.789921    -0.757476    1.40795  
C  2.56404    0.533941   -1.92279  -0.417125     0.36219    -0.578006 
C -2.53635   -0.356161    1.44652   1.16311     -1.03047    -0.872711 
C -3.86792   -0.575017    1.52614  -1.38987     -0.235785   -1.37874  
H -6.19031   -2.19161     1.32134  -0.208432    -0.00272655  0.272726 
H -6.96474   -2.03279    -0.220261 -0.339715    -0.349307   -0.498543 
H -7.78296   -1.3163      1.18883   0.783858    -0.0613552  -0.179494 
H -7.78203    1.05824     0.313436  1.30783     -0.610376    0.125664 
H -6.77453    0.817727    1.77181  -0.862527     0.813305    2.09     
H -6.15228    1.81678     0.513182 -0.081034    -0.6068     -0.285674 
H -4.65052    0.299828   -1.67333  -0.889551     0.0444299  -0.865871 
H -2.20936    0.405696   -1.85551  -0.325084    -0.122619    0.142101 
H -0.0510459 -0.0461697   1.16207   0.000455619  0.0392122   0.109195 
H -0.0717152  0.0346293  -1.88535   0.500108     0.229167    0.412673 
H  1.86883   -0.289999    1.27157   0.602778     0.169237   -0.106272 
H  4.39601   -0.119797    1.45271   0.102561    -0.21304     0.0525318
H  4.53272    0.978289   -2.68537   0.0839467    0.157944   -0.382079 
H  2.08107    0.741027   -2.88966   0.0368348   -0.188349    0.625952 
H -1.9286    -0.627738    2.30134   0.112596     0.385697    0.0017781
H -4.28884   -0.960153    2.43439  -0.312321     0.220628    0.246793 
36
Energy=-231.611166333 Properties=species:S:1:pos:R:3:forces:R:3
C  1.49608   -4.50217  -2.69182     0.274305   0.286189    0.078398  
N  1.12007   -4.11523  -1.35236     0.197582  -1.10985    -0.297367  
C  1.9962    -4.47903  -0.281604    0.0334048  0.0862547   0.863784  
C  0.312906  -3.03572  -1.19403    -1.4522     2.38124     0.843197  
C -0.942073  -3.24608  -0.57764     1.06781    1.64619    -0.415062  
C -1.74468   -2.17671  -0.241228   -0.517366   1.7098     -0.129568  
C -1.34982   -0.856798 -0.545382    3.7217     0.576791    2.46876   
C -1.74234    0.462569  0.0427984  -2.76011    0.0951118  -0.134253  
C -1.52563    1.47819   0.940413    0.996174  -2.44229    -0.820384  
C -2.38763    2.61769   1.14966     0.0722766  0.328942    0.136593  
C -3.52937    2.84894   0.371214   -0.499386  -0.523367   -0.0800154 
C -4.42043    3.88215   0.61679     1.56318    0.359339    0.605568  
C -4.05078    4.80877   1.62552     0.570493  -0.702334   -0.477458  
N -4.9064     5.91183   1.8495     -0.79551    0.570115    0.230871  
O -5.78513    6.13234   1.03141     0.152254  -0.181703   -0.176728  
O -4.78721    6.58335   2.85982     0.498195  -0.22876     0.0372877 
C -2.84271    4.66354   2.36008    -1.77598   -0.107205   -0.628169  
C -2.07974    3.54707   2.16373     0.864255  -0.115013    0.112681  
C -0.0301681 -0.651506 -1.04675    -1.27429    0.00307938 -1.00014   
C  0.733153  -1.68719  -1.4615     -0.363274  -2.17561    -0.436774  
H  0.670859  -5.02616  -3.18236    -0.139818   0.360624   -0.106128  
H  2.28436   -5.22863  -2.58477     0.433627  -0.227268   -0.363792  
H  1.86825   -3.65895  -3.31369    -0.300628  -0.381808    0.207659  
H  1.53987   -4.87361   0.683626    0.0319061  0.612408   -1.27562   
H  2.50199   -5.24986  -0.776691    1.24653   -1.62569     0.304242  
H  2.76272   -3.73193  -0.00381378 -0.391338   0.231042    0.00839335
H -1.22196   -4.19468  -0.234948   -0.234345  -1.17352     0.0383912 
H -2.71086   -2.30802   0.241873    0.224194  -0.12612    -0.0408796 
H -2.64597    0.530093 -0.548581   -0.907766   1.11898     0.039725  
H -0.641514   1.37354   1.58788    -0.432761   0.277534   -0.221368  
H -3.73462    2.08401  -0.383217   -0.177902   0.578746    0.130849  
H -5.27617    4.06565  -0.00222487 -0.224005  -0.0647644   0.0766708 
H -2.64301    5.40837   3.09807     0.237414   0.209198    0.282157  
H -1.17771    3.44272   2.78539    -0.435088  -0.167431   -0.45394   
H  0.261679   0.345302 -1.35501     0.0531853  0.0626043   0.454687  
H  1.61954   -1.49678  -2.03463     0.443269  -0.141448    0.137738  
36
Energy=-231.770855747 Properties=species:S:1:pos:R:3:forces:R:3
C -4.89131   -0.862552   -4.3138    -0.154368   0.442636   0.00416365
N -3.5907    -0.235698   -4.2763     0.0153654 -0.962686  -1.11093   
C -3.30941    0.765164   -5.25956    0.488176   0.565361  -0.196785  
C -2.90403   -0.20476    -3.10606    1.61171    0.585271   2.39538   
C -1.66557   -0.885384   -3.05981   -0.748276   1.7319     0.971266  
C -0.84163   -0.765516   -1.96087    0.297025   0.405848   1.95534   
C -1.2376     0.00129802 -0.844721  -2.20636    0.46887   -0.575621  
C -0.76       0.257427    0.503948   2.7669    -1.36919    1.36364   
C -0.742881  -0.476914    1.66352   -1.36858   -0.237185  -1.45248   
C  0.0765003 -0.284287    2.83925    0.52583    1.24523   -0.220458  
C -0.0326012 -1.01003     4.03274   -0.344127  -0.770586  -0.591334  
C  0.841568  -0.857539    5.09782    0.20816    1.62522   -0.876251  
C  1.79275    0.189513    4.98945   -1.33738   -0.602647  -0.831499  
N  2.64902    0.384173    6.09785    1.43486    0.8812     1.08246   
O  3.82716    0.0840737   5.98837   -0.431653  -0.157391  -0.418206  
O  2.21144    0.907531    7.10805   -0.465791  -0.33946   -0.389882  
C  1.85794    1.01648     3.83534    0.359638  -1.41219    1.48405   
C  1.05999    0.722806    2.76566   -0.0951999  0.517263  -0.243823  
C -2.42493    0.783957   -0.957395   0.244886  -1.20088    0.691421  
C -3.28465    0.612662   -1.9864    -0.0247012 -1.19769   -1.83037   
H -5.30236   -0.765771   -5.32269    0.098068  -0.398521   0.091528  
H -5.53188   -0.275408   -3.67698   -0.886306   0.0380731  0.527769  
H -4.912     -1.91864    -3.96668    0.383346   0.680479  -0.313621  
H -2.22585    0.975421   -5.53755   -1.17024   -0.608996   0.808702  
H -3.79689    0.297082   -6.05855   -0.309961  -0.0431096 -2.14334   
H -3.80993    1.74107    -5.11825    0.202152  -0.0115844  0.420616  
H -1.28531   -1.37057    -3.90575    0.0937246 -0.706311  -0.971426  
H  0.120565  -1.27028    -1.90147   -0.261503  -0.0637359 -0.0876367 
H -0.0612551  1.08173     0.448135   0.0786828  0.376633   0.246757  
H -1.49959   -1.27218     1.74584    0.507379   0.0821481 -0.128437  
H -0.794159  -1.79513     4.02592    0.241367   0.247574   0.317087  
H  0.731923  -1.39891     6.01653    0.0830311 -0.213994   0.0307745 
H  2.60246    1.78129     3.8404     0.189152   0.361629  -0.186289  
H  1.17265    1.3528      1.87044   -0.125802  -0.481597   0.54319   
H -2.78216    1.31857    -0.0853903  0.267344   0.222964  -0.0614396 
H -4.26552    1.04359    -1.93551   -0.166533   0.29946   -0.304316  
36
Energy=-230.732506119 Properties=species:S:1:pos:R:3:forces:R:3
C -0.21481  -5.29744   2.13261    -0.503859   0.272991   0.377157 
N -0.483889 -4.7949    0.805941    0.286041  -2.03856    1.91351  
C -1.27613  -5.6651   -0.00967177 -0.750984  -0.526397  -0.593166 
C -0.486472 -3.45784   0.57316    -0.599757   2.47261   -0.928368 
C  0.47214  -2.95343  -0.335572   -1.88244    0.745991   0.619115 
C  0.42751  -1.63628  -0.740602   -0.588845   2.17903   -0.0568052
C -0.546629 -0.75675  -0.222847   -4.13164   -0.188899   2.12079  
C -1.16915   0.616452 -0.376365    3.50829    1.63062   -2.07907  
C -1.84911   1.64744   0.222691   -0.155861  -2.80175    0.45325  
C -1.92473   3.02706  -0.202576    0.814624   0.337595  -0.897884 
C -3.085     3.81238  -0.193704   -0.224095  -0.534108   0.918433 
C -3.09647   5.15559  -0.536452    1.55214   -0.5363    -0.83259  
C -1.88442   5.68763  -1.047      -0.602863  -1.58057    0.463468 
N -1.90855   7.04209  -1.45249     0.720417   1.80676   -0.744745 
O -1.42669   7.88498  -0.712612   -0.150369  -0.618283   0.169933 
O -2.34572   7.32932  -2.55352    -0.205689  -0.589575   0.291732 
C -0.716761  4.88694  -1.17178    -1.51046    1.48474    0.548748 
C -0.735832  3.60989  -0.68602     0.347891  -0.60906   -0.360215 
C -1.58211  -1.30767   0.58911     1.28472   -0.303715   1.0683   
C -1.50577  -2.57092   1.06418     1.24885   -1.71362   -0.0409782
H -1.07886  -5.87897   2.46641     0.243987  -0.319646   0.195162 
H -0.15805  -4.44829   2.79316     0.319092   0.315036   0.515784 
H  0.726555 -5.88262   2.21997    -0.543869   0.225821  -0.30026  
H -2.32117  -5.3671   -0.348334    1.01296    0.142024   0.761912 
H -0.627085 -5.67923  -0.830437    0.180009  -0.671872  -2.3557   
H -1.33258  -6.70563   0.360455    0.0340904  0.715717   0.222593 
H  1.13842  -3.59399  -0.826843    0.846352  -0.808845  -0.215998 
H  1.1463   -1.22314  -1.44543     0.042556  -0.205936   0.149999 
H -0.596427  0.868768 -1.25907    -0.210903   1.52513   -0.822727 
H -2.48445   1.37677   1.07996     0.244045   0.334028  -0.158559 
H -3.97159   3.31885   0.214689    0.0922914  0.373105  -0.290044 
H -3.99527   5.73958  -0.552076   -0.0943277  0.097169   0.183409 
H  0.149411  5.3686   -1.56804     0.42646   -0.0256138 -0.140126 
H  0.200492  3.03566  -0.753529   -0.658103   0.148597   0.174162 
H -2.2933   -0.635884  1.05465    -0.0838553 -0.285688  -0.312568 
H -2.17207  -2.88577   1.84349    -0.30689   -0.448529  -0.0176455
36
Energy=-230.914701825 Properties=species:S:1:pos:R:3:forces:R:3
C -5.44876     4.0215    0.226093  -0.244109  -0.287571   -0.0540012
N -4.7228      3.18882   1.15608   -0.459251   2.75179     0.0863669
C -5.46054     2.72237   2.28808   -0.121996   0.00657952  1.20979  
C -3.63321     2.51597   0.706644   1.87336   -1.74863    -0.181529 
C -2.38966     2.81359   1.31011   -0.569963  -1.56231    -1.14193  
C -1.27192     2.06115   1.01786    1.05597   -1.25766    -1.04063  
C -1.3373      1.00994   0.0790979 -3.25906   -3.40809     1.22938  
C -0.52551    -0.235134 -0.174535   3.17714    0.774452    0.0403555
C -0.375337   -1.59954  -0.176449  -2.43587    2.93097     1.32151  
C  0.816384   -2.32861  -0.544105   0.971658  -0.528547   -1.12335  
C  1.96147    -2.40524   0.259588  -0.723003   0.104223    0.654501 
C  3.07614    -3.15843  -0.0751218 -0.731742   0.048129   -1.6886   
C  3.07329    -3.7529   -1.3633    -1.06518    1.13601     0.886658 
N  4.23464    -4.46901  -1.73457    1.25197   -1.27108    -1.07914  
O  4.35495    -5.62623  -1.3652    -0.409157   0.493523    0.317785 
O  5.05597    -3.93937  -2.46312   -0.469877   0.359872    0.268697 
C  1.97077    -3.60267  -2.24759    1.66265   -0.677771    1.33941  
C  0.847672   -2.9648   -1.80156   -0.646133   0.496274   -0.150459 
C -2.62029     0.638757 -0.422053   0.696519   1.20614    -0.868869 
C -3.70726     1.4153   -0.21517   -0.451527   2.06741     0.696719 
H -4.91443     4.96113   0.0593953  0.172195  -0.15432    -0.31892  
H -6.36935     4.28912   0.717518  -0.510117   0.111585   -0.062595 
H -5.68946     3.51556  -0.734288   0.223448   0.297376    0.372098 
H -6.15381     3.4471    2.82636    1.11456   -0.444193   -0.930811 
H -6.02206     1.96794   1.82911   -1.85858   -1.65148     0.179429 
H -4.84059     2.22494   3.05692    0.0896172  0.513713   -0.407522 
H -2.32177     3.50767   2.09066   -0.0942679  1.00161     0.649967 
H -0.304349    2.26143   1.47375   -0.235791   0.0677031   0.0397721
H  0.327144    0.3415   -0.508169   1.55025   -0.811367   -0.518681 
H -1.21854    -2.1814    0.226387   0.343818   0.0199623  -0.313202 
H  1.87333    -1.91623   1.23401    0.333509  -0.124171   -0.32364  
H  3.95724    -3.18776   0.534752   0.0206847 -0.151071    0.193295 
H  2.05519    -4.08162  -3.19773   -0.165805  -0.0568457  -0.419702 
H -0.00501364 -2.9109   -2.49512    0.342348   0.0905709   0.565472 
H -2.67924    -0.114935 -1.19813    0.0272312 -0.245594    0.371995 
H -4.60124     1.23806  -0.780678  -0.455496  -0.0971772   0.200373 
36
Energy=-230.806840824 Properties=species:S:1:pos:R:3:forces:R:3
C -5.34294  -3.4903   -2.21582     0.0482004  0.19063  -0.478686 
N -4.2629   -3.62547  -1.26658    -2.43814   -2.02308  -1.07953  
C -3.60689  -4.89723  -1.29685     0.159031  -0.484772 -0.12477  
C -3.62108  -2.51424  -0.824819    1.9161     1.77054   0.794317 
C -3.69957  -2.22301   0.556551    1.23889    0.644908 -1.50592  
C -2.9458   -1.20513   1.10122     1.22125    1.78123   0.0463523
C -2.11698  -0.407124  0.284614    3.45022   -1.81053  -3.47714  
C -0.908183  0.505455  0.411228   -0.906389   1.84963   3.34075  
C  0.265788  1.03575  -0.0628315  -2.51089   -2.74719  -1.01315  
C  1.00609   2.16291   0.457476    0.509858   0.623547  1.3972   
C  0.995125  3.44107  -0.116275   -0.799568  -0.351797 -0.338467 
C  1.60149   4.54208   0.468478    0.856064  -1.26631   0.902801 
C  2.37635   4.2935    1.63064    -0.952719  -0.78752  -0.771782 
N  3.04037   5.3915    2.22517     1.07168    1.16801   0.329493 
O  4.24616   5.29754   2.39036    -0.173365  -0.477477  0.0912839
O  2.43375   6.41414   2.49368    -0.392032  -0.584323 -0.289162 
C  2.49744   2.98677   2.17644    -0.269926   2.00347  -0.553698 
C  1.76187   1.97208   1.63191     0.0643105 -0.795007 -0.147108 
C -1.94848  -0.793189 -1.07831    -1.61285    0.6204   -0.0376901
C -2.74111  -1.72902  -1.64687    -1.81834   -1.12199   0.425058 
H -5.56711  -4.47478  -2.6362     -0.250936   0.188131  0.304887 
H -4.9635   -2.90017  -3.03336    -0.247664   0.577432 -0.794426 
H -6.25819  -3.00169  -1.81604     0.602413  -0.381148  0.0128107
H -2.93285  -5.19614  -2.16398    -0.755207   0.720003  0.48681  
H -3.03577  -4.77503  -0.428517    1.61391   -0.677741  1.26799  
H -4.29116  -5.74398  -1.10274    -0.0132928  0.49358  -0.307582 
H -4.21208  -2.85727   1.2128     -0.860219  -0.660936  0.519639 
H -2.97913  -0.964477  2.16193    -0.0994725 -0.187422 -0.123671 
H -1.32336   0.973035  1.29431     0.993529   1.49981   0.924858 
H  0.721526  0.517161 -0.92027    -0.0840369  0.377513  0.12624  
H  0.373054  3.53869  -1.01065     0.361564   0.225999  0.215469 
H  1.60977   5.50946   0.00670256 -0.19341    0.170148  0.0529191
H  3.10244   2.89127   3.05058     0.210008  -0.242755  0.301623 
H  1.84139   0.984563  2.11095    -0.259191   0.465636 -0.42757  
H -1.37623  -0.149839 -1.73592     0.222034  -0.300767  0.1809   
H -2.74756  -1.84181  -2.71348     0.0985932 -0.469837 -0.25105  
36
Energy=-232.146315617 Properties=species:S:1:pos:R:3:forces:R:3
C -6.94298  -1.18734   -0.730492  -0.0692032  0.232097  -0.291726  
N -5.65304  -1.61208   -1.22203   -1.99607   -2.15339    1.51003   
C -5.64686  -2.21269   -2.51915    0.17537   -1.01716   -0.562818  
C -4.53105  -1.0472    -0.708254   2.36727    0.795718   0.252932  
C -3.6302   -1.89514   -0.0236708  0.287877   1.6472    -0.766351  
C -2.40001  -1.42545    0.384914   0.504769   0.931445   0.0844326 
C -2.03498  -0.0800243  0.167735  -0.482144  -1.58919   -2.53051   
C -0.687604  0.388246   0.320953   2.43121    0.600381   1.4326    
C  0.591698 -0.0840774  0.164578  -3.23326   -1.04758    0.0623733 
C  1.80309   0.541456   0.642616   1.01256    1.15913   -0.30199   
C  2.27687   0.428371   1.9563    -0.353565  -0.864318  -0.0116992 
C  3.47307   0.983754   2.38348   -0.424599   0.87729   -1.42788   
C  4.15148   1.81402    1.45438   -1.11775   -0.439643   0.0786436 
N  5.3361    2.44911    1.89288    1.11094    0.242181   0.171393  
O  5.82524   2.09441    2.95354   -0.357922  -0.090511  -0.00491266
O  5.86752   3.29265    1.19151   -0.436765  -0.0416688 -0.242253  
C  3.63981   2.03776    0.147391   0.968373  -0.561826   1.60938   
C  2.53006   1.34945   -0.254919  -0.547848   0.138737  -0.5007    
C -2.89556   0.725856  -0.635366   0.735506   0.354882   2.03052   
C -4.13815   0.310921  -0.96869   -1.21873   -1.73905    0.571421  
H -7.72297  -1.76417   -1.23554    0.117226  -0.118546   0.382196  
H -7.07255  -0.168509  -1.05575   -0.519348   0.915398   0.111106  
H -7.0593   -1.22799    0.374526   0.289765  -0.208416  -0.713691  
H -6.48097  -2.93802   -2.79072    0.874371   0.866146   0.899242  
H -5.71925  -1.35104   -3.10858   -0.357764   1.00125   -2.2586    
H -4.68874  -2.6946    -2.78868   -0.336511   0.0587296  0.550289  
H -3.81343  -2.92243    0.0581538 -0.583169  -1.07336    0.211287  
H -1.68328  -2.05747    0.905473  -0.257528   0.0438258 -0.0940905 
H -0.789112  1.33868    0.828118   0.598924   0.622472  -0.0274328 
H  0.688732 -1.08156   -0.290897   0.139806   0.436291   0.0957424 
H  1.68929  -0.230289   2.60229    0.291479   0.374546   0.0330804 
H  3.81214   0.913722   3.39801    0.161411  -0.158452   0.0652294 
H  4.21398   2.67854   -0.484282   0.0801683  0.252449  -0.339171  
H  2.19107   1.50896   -1.28964   -0.0161375 -0.270005   0.618717  
H -2.66804   1.77899   -0.749193   0.334927  -0.134507  -0.279723  
H -4.84033   1.01227   -1.37547   -0.173646  -0.0425455 -0.417075  
36
Energy=-232.071307154 Properties=species:S:1:pos:R:3:forces:R:3
C  2.24595    2.77462   -3.68066    -0.00894766  0.314037    0.14198  
N  2.38254    2.43521   -2.28345     0.999582   -1.28276    -1.35104  
C  3.29462    3.21813   -1.5098      0.841675   -0.267018    0.518052 
C  1.3685     1.76923   -1.67508    -1.60032    -1.10112     1.82245  
C  1.65013    0.481856  -1.16272    -1.29798     1.39381     0.723292 
C  0.718571  -0.185586  -0.396139   -1.62422    -0.247014    0.342426 
C -0.548143   0.383117  -0.14593     0.812041    1.60297    -1.29557  
C -1.7243    -0.14511    0.464689   -1.22881    -3.06466     1.54281  
C -2.39721   -1.32017    0.239788    2.2251      1.58556    -0.971144 
C -3.3916    -1.94125    1.08472    -1.59517     0.168691    0.554452 
C -3.07965   -2.79444    2.15137     0.794351    0.544512   -0.0317308
C -4.02758   -3.27998    3.03879    -1.13031     0.479881   -1.29221  
C -5.38295   -2.98875    2.73717     1.29419     0.501129   -0.538473 
N -6.37529   -3.50632    3.60166    -1.07285    -1.00054     0.777984 
O -7.22391   -4.23422    3.11169     0.0996659   0.359105   -0.361182 
O -6.33473   -3.28394    4.79948     0.531071    0.316434   -0.454058 
C -5.74056   -2.2163     1.59896     0.37439    -0.945045    1.83635  
C -4.75026   -1.65232    0.845023    0.148728    0.0924872  -0.802631 
C -0.769942   1.73093   -0.557273   -0.593158   -1.3414     -0.407961 
C  0.0941422  2.36581   -1.38044     1.82541    -0.491825   -0.919216 
H  3.18653    2.57257   -4.20092    -0.119384   -0.292796   -0.11958  
H  2.11367    3.84322   -3.7152     -0.306264    0.890375   -0.53819  
H  1.38633    2.29063   -4.19355     0.718184    0.0975434   0.642509 
H  4.40871    3.10544   -1.714      -1.25836    -0.270473   -0.0748689
H  2.97623    4.17384   -1.79329     0.378328    2.37651    -0.0316089
H  3.15088    3.15413   -0.415208   -0.0823914  -0.477255   -0.605915 
H  2.61168    0.0737307 -1.22942     1.08289    -0.350507   -0.429749 
H  0.911192  -1.17301    0.0186348   0.0376904   0.144586   -0.23696  
H -1.98463    0.391168   1.36773    -0.296503    0.111272    0.148003 
H -2.17998   -1.82969   -0.711544    0.00594772  0.00587315  0.492073 
H -2.0104    -2.96401    2.30747    -0.422641   -0.193787    0.0976083
H -3.78097   -3.95401    3.83503     0.0656003   0.0908655   0.231499 
H -6.7837    -2.04848    1.44741    -0.33991     0.147375   -0.242031 
H -5.06381   -1.01924    0.00127272  0.433685   -0.276619    0.439336 
H -1.75948    2.15619   -0.439801    0.0780009  -0.0124563   0.363762 
H -0.198861   3.28406   -1.85093     0.230703    0.392248    0.0295288
36
Energy=-231.723972307 Properties=species:S:1:pos:R:3:forces:R:3
C -6.93418  -1.31871     0.410131  -0.133112    0.036869   -0.301165 
N -5.68654  -1.63351     1.06584   -2.97063    -0.537245   -0.11016  
C -5.61391  -2.9553      1.60874   -0.155481   -0.42999     0.360757 
C -4.57236  -0.95457     0.692255   2.64893     0.649698   -0.600422 
C -3.92589  -0.172421    1.67687    0.432188   -0.666364   -1.76258  
C -2.70647   0.415095    1.41464    1.08021     0.443971   -1.07839  
C -2.10253   0.284349    0.146279   0.301384   -3.93095     0.723864 
C -0.679076  0.466601   -0.193438   1.86028     2.06938     0.388314 
C  0.601502 -0.00585607 -0.0483172 -3.53247    -0.423457    1.13221  
C  1.81256   0.69002    -0.41653    0.897759    0.23551    -1.07851  
C  2.23206   1.88393     0.184817  -0.41337    -0.238803    0.725467 
C  3.42653   2.51405    -0.128264  -0.352258   -1.03443    -1.33144  
C  4.16386   1.96838    -1.21058   -0.986289   -0.120423    0.812056 
N  5.36581   2.62223    -1.56828    0.656924    0.634616   -0.904632 
O  5.898     2.30166    -2.61903   -0.0986105  -0.342475    0.0568981
O  5.8018    3.52763    -0.878318  -0.376172   -0.327537    0.303482 
C  3.70946   0.820023   -1.91406    0.895492    1.28965     1.15962  
C  2.59653   0.166856   -1.46466   -0.513243   -0.46239    -0.308842 
C -2.69967  -0.610559   -0.790499   0.165972    1.90617    -0.15515  
C -3.93303  -1.12394    -0.584172  -1.63894     0.405766    1.48447  
H -7.52791  -0.644193    1.03358    0.0373185   0.343628   -0.204775 
H -7.48751  -2.24195     0.364987  -0.439527   -0.319172   -0.32624  
H -6.81726  -0.920501   -0.621376  -0.00878476 -0.0536736   0.654395 
H -5.98562  -3.85404     1.0174     0.232277    1.26507     0.174933 
H -4.57541  -3.01121     1.725      1.73373    -1.10178     0.465635 
H -6.04511  -3.02648     2.62455   -0.254777    0.12555    -0.365578 
H -4.28187  -0.142444    2.66073   -0.736662    0.113838    0.958275 
H -2.18184   1.01458     2.15594   -0.202349   -0.176715   -0.0434097
H -0.781246  1.44239    -0.649767   0.989351    0.634388   -0.648749 
H  0.707631 -0.967681    0.47653    0.15509     0.310315   -0.389952 
H  1.60129   2.23078     1.00836    0.295166    0.166264   -0.328368 
H  3.72421   3.44169     0.318939   0.167701    0.00179599  0.188104 
H  4.32576   0.479662   -2.71631    0.0981479  -0.224842   -0.349411 
H  2.3023   -0.747021   -2.00249   -0.0410455   0.475963    0.467961 
H -2.29174  -0.665405   -1.7927     0.347184   -0.249606    0.202017 
H -4.44838  -1.60704    -1.39129   -0.141379   -0.468579    0.0293268
36
Energy=-232.405428153 Properties=species:S:1:pos:R:3:forces:R:3
C  3.93793   1.79503    -2.03425    -0.306563    0.236133   -0.502296 
N  3.35006   1.64744    -0.724082    3.30161     0.867515   -1.092    
C  3.94782   2.50128     0.256754    0.24851     0.379151    0.377345 
C  2.06938   1.2167     -0.596695   -2.51628    -0.234208    0.716111 
C  1.85524   0.0116544   0.111241   -1.07512     1.59148    -0.193126 
C  0.576257 -0.403108    0.416324   -1.27236     0.0149389  -0.470303 
C -0.543046  0.342552   -0.00999237  1.60613     0.981296   -0.468123 
C -1.91027   0.00408664  0.103716   -2.3617     -1.89013     0.965305 
C -2.516    -1.22568     0.0336161   1.9767      0.389604   -0.314739 
C -3.88729  -1.57185     0.333898   -1.02569     0.930216   -0.2484   
C -4.28489  -2.68303     1.08902     0.861609    0.0403991   0.318382 
C -5.59874  -2.91592     1.46505    -0.347231    1.04644    -1.50322  
C -6.57533  -2.0406      0.923851    1.54618     0.141595   -0.247301 
N -7.93201  -2.28212     1.24091    -1.66054    -0.610488    0.49075  
O -8.44194  -3.29883     0.797806    0.461158    0.104373   -0.113063 
O -8.54315  -1.52554     1.97574     0.655817    0.254243   -0.353204 
C -6.21531  -0.967338    0.0644421  -0.595331   -1.20972     1.64577  
C -4.89102  -0.710376   -0.153241    0.302755    0.338281   -0.519411 
C -0.310433  1.61703    -0.607143   -0.775911   -1.32964    -0.482086 
C  0.928656  1.99809    -0.990244    1.84044    -0.913754    0.104454 
H  3.26695   2.38321    -2.66672     0.27145     0.388132   -0.325204 
H  3.98744   0.818089   -2.48563     0.223907   -0.530569   -0.320208 
H  4.96042   2.23121    -2.01149    -0.888536   -0.227974    0.176763 
H  3.85085   3.63367     0.194314   -0.159718   -1.07991    -0.437267 
H  3.42136   2.1448      1.08794    -0.553522    0.213891    2.09351  
H  5.01349   2.27026     0.440773   -0.319113    0.0538856  -0.47397  
H  2.65435  -0.510305    0.54089     1.09844    -0.552889    0.157441 
H  0.381808 -1.32096     0.96757     0.178766    0.138538   -0.180708 
H -2.53621   0.829735    0.415718   -0.199126    0.124733   -0.0629983
H -1.89597  -2.05129    -0.348175   -0.153479    0.194984    0.499426 
H -3.46473  -3.30275     1.46275    -0.469434   -0.0212386  -0.0651982
H -5.89505  -3.78398     2.01986     0.00278019 -0.00289232  0.240435 
H -7.015    -0.360781   -0.29869    -0.143976    0.325894   -0.27442  
H -4.64765   0.158681   -0.78294     0.101984   -0.565354    0.376152 
H -1.15356   2.16764    -1.00688    -0.096442    0.0461825   0.360012 
H  1.04732   2.85038    -1.6305      0.241847    0.366858    0.125392 
36
Energy=-234.073175366 Properties=species:S:1:pos:R:3:forces:R:3
C  5.72326  -3.30742  -0.984194  -0.124226  -0.00253547  0.261083  
N  4.32307  -3.60325  -1.13471   -0.0672289 -0.401545   -0.171606  
C  3.9153   -4.88443  -1.67132    0.233919   0.0887732   0.189935  
C  3.38289  -2.68694  -0.788471  -0.367354   0.663221    0.156045  
C  3.61883  -1.30234  -0.901615  -0.163611  -0.125036    0.0404363 
C  2.67328  -0.367368 -0.558302   0.272346  -0.0151298   0.00483526
C  1.41591  -0.734614 -0.0798439 -0.154222  -0.204368   -0.0354477 
C  0.379613  0.191034  0.285542   0.167174   0.435308    0.159228  
C  0.467291  1.54059   0.239871  -0.029366  -0.194554   -0.057232  
C -0.544181  2.48768   0.613007  -0.386075   0.296675    0.212328  
C -1.75493   2.14505   1.23546   -0.0440486 -0.404314    0.0357366 
C -2.68749   3.0892    1.58964   -0.208334  -0.0859649   0.220186  
C -2.44026   4.4334    1.33121   -0.222815   0.14022    -0.00213365
N -3.38854   5.43841   1.71342   -0.207646  -0.360295    0.146151  
O -4.44726   5.07328   2.20298    0.292949   0.0366318  -0.143659  
O -3.08217   6.60029   1.54127    0.0206765  0.171643   -0.0492598 
C -1.26709   4.81081   0.688098   0.157117   0.32009     0.00525945
C -0.334467  3.85864   0.368038   0.132458  -0.274894   -0.242878  
C  1.17946  -2.10858   0.0236034 -0.318212  -0.469878    0.116841  
C  2.12396  -3.05923  -0.302825  -0.278373   0.179355    0.0477688 
H  6.19866  -4.06946  -0.356791   0.0298029 -0.121441   -0.216617  
H  5.79499  -2.36984  -0.43565    0.191903  -0.00880347 -0.0772965 
H  6.25825  -3.2175   -1.93456   -0.0690944 -0.0935225   0.00282319
H  4.03364  -5.72154  -0.969144   0.0722929  0.186927    0.0356666 
H  2.87617  -4.84228  -1.98409   -0.0412798  0.0530363   0.0183429 
H  4.51368  -5.08915  -2.55316    0.207804  -0.137001   -0.17422   
H  4.54748  -0.97035  -1.31762    0.280282   0.1753     -0.0700123 
H  2.91995   0.673626 -0.651218   0.0700721  0.1752     -0.105332  
H -0.523449 -0.256998  0.668046  -0.115492  -0.0977479  -0.0378899 
H  1.36374   2.00754  -0.1329     0.182179  -0.0414778  -0.0917934 
H -1.96769   1.10555   1.45279    0.0334783  0.107567   -0.0225697 
H -3.60689   2.8017    2.09312    0.180021   0.104076   -0.136267  
H -1.09917   5.86011   0.462686  -0.029911  -0.205222    0.0819822 
H  0.57474   4.14698  -0.13232    0.117166   0.115897   -0.0232458 
H  0.208266 -2.44695   0.387651   0.261156   0.0782536  -0.0544023 
H  1.89734  -4.10041  -0.150389  -0.0755086 -0.0844461  -0.022784  
36
Energy=-232.731794866 Properties=species:S:1:pos:R:3:forces:R:3
C  1.55285    5.42632   -2.41394    0.292555   0.0943079  0.825705  
N  0.559245   4.45696   -2.03265   -0.635459   0.370075  -0.622893  
C -0.836691   4.71528   -2.31807    0.202131  -0.188282  -0.439605  
C  0.917139   3.30777   -1.40439    0.361073  -0.589259   0.484589  
C  2.00605    3.25818   -0.511418  -0.259135  -0.117103  -0.265122  
C  2.37369    2.10219    0.132477   0.318077  -0.715278   0.311705  
C  1.68484    0.904433  -0.0563004 -2.3975    -1.44004   -0.979179  
C  1.74024   -0.45091    0.507433   1.89131    0.402167   1.271     
C  1.01695   -1.59301    0.447797  -1.44873    0.264427  -1.17547   
C  1.13308   -2.90859    1.04272    2.04589    0.312865   1.12747   
C  0.440702  -4.10586    0.802102  -0.382735   0.987252  -0.600808  
C  0.766676  -5.27909    1.43756    0.185358  -0.386955   0.250625  
C  1.81471   -5.29988    2.35188   -0.179201   0.326688  -0.169479  
N  2.19304   -6.51766    3.00705   -0.210533  -0.828526   0.599921  
O  1.50756   -6.8982     3.94469    0.252754   0.328695  -0.538959  
O  3.16438   -7.11257    2.58746   -0.0876371  0.28267    0.00902371
C  2.50489   -4.12843    2.64125    0.377549  -0.297377   0.238334  
C  2.18552   -2.97309    1.97639   -0.155779  -0.247356   0.310237  
C  0.599141   0.956584  -0.935469  -0.789302   0.72443   -0.933866  
C  0.227021   2.10592   -1.60099   -0.0471448 -0.310821   0.128695  
H  2.49164    4.93001   -2.68354   -0.229058  -0.0228125 -0.17292   
H  1.75793    6.00243   -1.5133     0.308131   0.707538  -0.0114977 
H  1.24164    6.10106   -3.21729   -0.124778  -0.373436   0.180066  
H -1.47196    4.88538   -1.43757    0.397996  -0.0547675  0.0409058 
H -0.923224   5.57511   -2.97578    0.0388093  0.104232   0.0272019 
H -1.21878    3.85337   -2.85542   -0.438611  -0.0230131 -0.141105  
H  2.53143    4.16381   -0.288949   0.272374   0.192077   0.016787  
H  3.22374    2.12519    0.788244   0.211791   0.0197524  0.27584   
H  2.62237   -0.427871   1.12702    0.429603  -0.634428   0.515154  
H  0.128719  -1.63422   -0.160455  -0.365547   0.500661  -0.48776   
H -0.375166  -4.11652    0.0898419  0.0219615  0.0592277 -0.00799795
H  0.231801  -6.19905    1.21616    0.071272   0.245687   0.0418009 
H  3.30047   -4.14982    3.38059   -0.103223   0.0125118 -0.158776  
H  2.71657   -2.06296    2.19954    0.0924169 -0.12593    0.0905113 
H  0.0242545  0.0463939 -1.11236    0.212169   0.480305  -0.0653683 
H -0.586289   2.0666    -2.305     -0.128849  -0.0601903  0.025238  
36
Energy=-233.006486202 Properties=species:S:1:pos:R:3:forces:R:3
C  3.81591     -2.0499     4.83358  -0.441101   0.0815156   -0.0858434 
N  4.20497     -1.36623    3.62848   0.768798   0.605173     0.728653  
C  5.56123     -0.877618   3.49211   0.0510977 -0.547222    -0.142935  
C  3.31162     -1.14981    2.62921  -0.941994   0.157408    -0.539927  
C  1.94324     -0.937531   2.89007   0.448016  -0.151784    -0.270925  
C  1.03218     -0.713457   1.88715  -0.299503   0.0181239   -0.525679  
C  1.40988     -0.677588   0.545197  1.84927    0.986479     0.29291   
C  0.639371    -0.2707    -0.618423 -1.95249    0.551765    -0.785779  
C  0.353954     0.93512   -1.16214   0.626822  -0.0441124    1.97454   
C -0.60362      1.3447    -2.16363  -0.493414  -1.15386     -1.77009   
C -1.67014      2.25466   -2.0912    0.661696  -0.0375344    0.867247  
C -2.50072      2.49375   -3.15867  -0.183177   0.159877    -0.27109   
C -2.29239      1.82157   -4.35849   0.0218227 -0.000557637 -0.00434526
N -3.13001      2.08144   -5.49264  -0.0032045 -0.221578    -0.416274  
O -2.68252      1.83868   -6.60381  -0.0713149  0.0507304    0.515836  
O -4.24669      2.51042   -5.28653   0.0198628  0.128232     0.078153  
C -1.26635      0.889328  -4.46115   0.033761   0.0415508   -0.550249  
C -0.429011     0.684594  -3.39542  -0.238536  -0.176008     0.191134  
C  2.76911     -0.879349   0.287926  0.338645  -0.0702688   -0.174001  
C  3.69342     -1.12051    1.28284  -0.0648282 -0.0837216    0.0195497 
H  3.88275     -3.13482    4.69635   0.227102  -0.0714699    0.102357  
H  2.76227     -1.82459    4.98906   0.0931728 -0.136095     0.479883  
H  4.389       -1.74782    5.71551  -0.042996   0.0212852   -0.308712  
H  5.65038      0.174982   3.189    -0.386227  -0.214513     0.0691783 
H  6.09927     -1.01337    4.42564  -0.0665255  0.0332081    0.101474  
H  6.04785     -1.49293    2.74231   0.534879  -0.0154309   -0.232311  
H  1.61276     -0.898655   3.90739  -0.298905  -0.0102975    0.182175  
H  4.23386e-05 -0.575496   2.14946  -0.267841   0.158396     0.0366809 
H  0.126814    -1.14236   -0.992663 -0.525571  -0.12474     -0.528076  
H  0.8506       1.81893   -0.797658  0.340656   0.135861     0.686858  
H -1.84889      2.79496   -1.16968   0.0603043 -0.0761872    0.0133204 
H -3.30481      3.22149   -3.086     0.159069  -0.196745    -0.015714  
H -1.13302      0.347067  -5.39293  -0.0205838  0.147681     0.141503  
H  0.365722    -0.0385398 -3.47046   0.0713678 -0.0521834   -0.0711854 
H  3.11568     -0.85493   -0.746253 -0.0918074  0.0119271    0.268076  
H  4.71635     -1.32023    1.01379   0.0836795  0.0951013   -0.0563872 
36
Energy=-233.11416827 Properties=species:S:1:pos:R:3:forces:R:3
C -3.60527   1.94072    2.52679  -0.394701   -0.0252517  0.993644 
N -2.62939   0.966051   2.93935   0.899097    0.35232   -0.0372361
C -2.63806   0.392082   4.26867  -0.579437   -0.0624123 -0.315664 
C -1.65726   0.600948   2.06463   0.79492    -0.058102  -0.76466  
C -1.14212   1.5001     1.10978  -0.0765477  -0.353963   0.17992  
C -0.155961  1.14233    0.223456  0.20909    -0.0465463 -0.0528363
C  0.400187 -0.136523   0.219161 -0.0137292   0.205396   1.24695  
C  1.5267   -0.562462  -0.575     1.11374     0.274709  -1.33493  
C  2.68555   0.090997  -0.822306 -0.796767    1.47177    0.39941  
C  3.77118  -0.136531  -1.75068   0.360978   -2.08906   -0.563578 
C  4.50148   0.748965  -2.55895  -0.804197    0.435684   0.813701 
C  5.50783   0.319766  -3.38936   0.434151   -0.240874  -0.215512 
C  5.82754  -1.03289   -3.44322  -0.319798    0.240173   0.269451 
N  6.89303  -1.49427   -4.28421   0.900869   -0.405555  -0.307167 
O  7.97768  -1.7209    -3.76843  -0.740692    0.186876  -0.106301 
O  6.65298  -1.65223   -5.46358  -0.0717492   0.146303   0.177216 
C  5.10701  -1.94586   -2.68184   0.521998   -0.345366  -0.178127 
C  4.12561  -1.49686   -1.8368   -0.197591    0.106952  -0.316296 
C -0.105136 -1.02523    1.17271  -0.0709127  -0.488407  -0.0280228
C -1.10562  -0.685522   2.05927   0.101879   -0.0220867 -0.145099 
H -3.77903   2.62989    3.36058   0.0217673   0.232029  -0.155487 
H -4.54023   1.40518    2.37138  -0.39578     0.0410624 -0.257304 
H -3.3506    2.50275    1.62304   0.0114757  -0.380818   0.411504 
H -1.67299  -0.0129558  4.60388  -0.192728    0.337975  -0.474953 
H -2.97238   1.1284     4.99354   0.00796647  0.230865   0.0697177
H -3.36487  -0.413728   4.26278  -0.236232   -0.442241   0.349524 
H -1.49561   2.51041    1.11028  -0.0347544   0.285056  -0.151886 
H  0.182725  1.86824   -0.491725  0.178242    0.17139   -0.146783 
H  1.31963  -1.47266   -1.11464   0.175595   -0.363783  -0.151048 
H  2.90799   1.00557   -0.298184 -0.557218    0.507476   0.41532  
H  4.27538   1.80779   -2.52996  -0.0632077  -0.0464353  0.0306553
H  6.07582   1.02776   -3.98733  -0.185121   -0.128023   0.126935 
H  5.34426  -3.00332   -2.75607  -0.0218798   0.181817   0.068787 
H  3.56368  -2.20147   -1.24696   0.0644579  -0.0971048  0.0489431
H  0.30169  -2.03669    1.21349  -0.0910411   0.246717  -0.0161751
H -1.48722  -1.43258    2.73377   0.0478567  -0.0585332  0.117387 
36
Energy=-233.388619817 Properties=species:S:1:pos:R:3:forces:R:3
C  2.69055    4.70516  -3.02744   -0.0460171  0.504889   0.79495    
N  1.40555    4.1674   -2.66265    0.110121   0.456262  -0.161534   
C  0.203506   4.91685  -2.96248    0.139838  -0.39375   -0.247111   
C  1.32688    2.95688  -2.05282    0.0802961 -0.908793   0.519637   
C  2.32017    2.51033  -1.15864   -0.326934   0.0410896 -0.23136    
C  2.24808    1.28975  -0.53327   -0.0624517 -0.0903712  0.0801707  
C  1.18007    0.417943 -0.743244  -0.308349   0.972939  -0.00325461 
C  0.970497  -0.823015 -0.0419286  0.66459   -1.19985    1.16427    
C  1.26526   -1.11251   1.24663   -0.527913   1.53868   -0.904472   
C  1.11028   -2.32182   2.01658   -0.0717484 -2.13164   -0.229187   
C -0.0782584 -2.81618   2.57669   -0.018037   0.76789   -0.356322   
C -0.145987  -4.05042   3.17553   -0.113963  -0.46368    0.106957   
C  0.990436  -4.85012   3.23727   -0.085384   0.126085   0.0372429  
N  0.934831  -6.15105   3.83716   -0.366423  -0.433094  -0.00171389 
O -0.0994168 -6.79299   3.72707    0.339124   0.466823   0.0591776  
O  1.92689   -6.55044   4.41141    0.054479   0.063729  -0.0794155  
C  2.19442   -4.38387   2.72211    0.205746  -0.371538   0.255033   
C  2.23723   -3.16218   2.10204   -0.0920052  0.580499   0.111088   
C  0.190594   0.865545 -1.62358   -0.29855   -0.301749  -0.242802   
C  0.256305   2.08181  -2.27068    0.0424508 -0.151777   0.11348    
H  3.48729    4.1462   -2.52435   -0.20065    0.0752963 -0.466864   
H  2.70768    5.70927  -2.60724    0.351201   0.440592  -0.209449   
H  2.88892    4.75466  -4.10247   -0.251036  -0.146033   0.030975   
H  0.269908   5.99816  -2.77769    0.39927   -0.337008   0.0677754  
H -0.0629528  4.76169  -4.00378   -0.194111   0.1896    -0.409166   
H -0.601149   4.51395  -2.356     -0.097397   0.0740684  0.145122   
H  3.13131    3.16671  -0.920144   0.313227   0.0646319  0.120164   
H  3.04573    0.999443  0.124471   0.147541  -0.0759474  0.220476   
H  0.638318  -1.61895  -0.689008  -0.36174   -0.266198   0.0564476  
H  1.60497   -0.332418  1.90745    0.248559   0.591806  -0.0908463  
H -0.978044  -2.21472   2.53552    0.0977852  0.0363466 -0.0539064  
H -1.08392   -4.42184   3.58019    0.220802   0.0730847 -0.0629682  
H  3.08267   -5.00375   2.8045    -0.182331   0.0866874 -0.0509632  
H  3.16879   -2.79659   1.70365    0.103014  -0.043276  -0.128705   
H -0.6688     0.221815 -1.81667    0.218455   0.139969   0.0470258  
H -0.512426   2.34453  -2.97686   -0.131455   0.023738   5.25196e-05
36
Energy=-232.875816406 Properties=species:S:1:pos:R:3:forces:R:3
C  5.47119    3.0435     2.66638     -0.153589   -0.756799   0.387067 
N  4.06745    3.22116    2.40112      0.0708041   0.857689   0.317651 
C  3.3616     4.34037    2.98929      0.280515    0.183188  -0.395536 
C  3.39733    2.34718    1.60704     -0.407285   -0.846306  -0.568814 
C  3.72577    0.977427   1.56841      0.00202651  0.565031  -0.0323322
C  3.05161    0.0843628  0.772151    -0.354998   -0.256177  -0.448107 
C  1.99384    0.481121  -0.0454494   -0.70577     1.29699    1.40478  
C  1.06212   -0.343857  -0.794158    -0.571271   -2.00712   -0.711507 
C -0.0212108 -1.06606   -0.425506     1.23186     0.469421   1.55722  
C -0.801746  -2.07273   -1.1086      -0.436992    0.0537957 -2.20121  
C -1.14285   -3.38206   -0.734365     0.564444    0.749232   0.786367 
C -1.88737   -4.20352   -1.54519     -0.342786   -0.232495  -0.336963 
C -2.32661   -3.73894   -2.78052      0.203493    0.209689   0.293382 
N -3.12814   -4.57354   -3.62693     -0.722556   -0.281842  -0.56423  
O -4.29904   -4.2667    -3.79639      0.724253    0.0358973  0.19894  
O -2.59292   -5.53181   -4.14532      0.0250368   0.0743584  0.235151 
C -1.98346   -2.45927   -3.20128     -0.540067   -0.151857  -0.385315 
C -1.26475   -1.64273   -2.36727      0.357424   -0.197619   0.0427757
C  1.66281    1.83859    0.000236821 -0.142416    0.352481  -0.128355 
C  2.33997    2.75018    0.783083     0.0420692  -0.0974572 -0.0817699
H  5.95657    2.52066    1.83488     -0.106458    0.297176  -0.0248374
H  5.52162    2.37245    3.5221       0.628193   -0.0733271  0.475314 
H  6.0108     3.96797    2.89369     -0.365682   -0.0936494 -0.171518 
H  2.49578    4.07326    3.61122      0.259885   -0.28981   -0.18133  
H  4.04569    4.93362    3.58884      0.0666551  -0.0718212  0.0873266
H  3.01709    4.96577    2.17209     -0.278737    0.463304  -0.0015688
H  4.49253    0.612988   2.22028      0.307286   -0.139594   0.0774271
H  3.36086   -0.943989   0.774334    -0.0230588  -0.304125   0.0535201
H  1.44281   -0.455621  -1.79673     -0.18292    -0.356791  -0.58827  
H -0.412897  -0.97339    0.573802     0.374844    0.262619   0.670346 
H -0.817815  -3.76449    0.22541      0.0455965   0.0743649 -0.0283421
H -2.15989   -5.20514   -1.2228       0.120591    0.222378  -0.0542822
H -2.30498   -2.11863   -4.18139      0.0187848  -0.0218552  0.198528 
H -0.995082  -0.651362  -2.69071     -0.0465402   0.0782376 -0.068607 
H  0.838227   2.19768   -0.617299     0.197156   -0.101742   0.164136 
H  2.06928    3.79078    0.732866    -0.139787    0.0345374  0.0229697
36
Energy=-233.02612868 Properties=species:S:1:pos:R:3:forces:R:3
C  4.15328   -3.22718    -3.77366    0.602057    -0.176999    -0.115316 
N  4.48468   -2.65422    -2.49564    0.341352    -0.718652     0.27376  
C  5.71158   -3.02961    -1.82446   -0.062022     0.334715    -0.231966 
C  3.61742   -1.79294    -1.90446   -0.899077     0.486324     0.453963 
C  2.2244    -1.89955    -2.08812    0.484663     0.0848342   -0.027884 
C  1.33839   -1.03641    -1.49141   -0.117495     0.226033     0.241198 
C  1.76648   -0.00150408 -0.660468   0.829369    -1.16006      0.310338 
C  0.927858   0.861269    0.14027   -2.03869      0.625355     0.529061 
C -0.0298672  0.546009    1.04275    1.57392     -1.09427     -0.383675 
C -0.945136   1.33874     1.83081   -0.730639     2.18269     -0.212099 
C -0.85915    1.67757     3.19042    0.616699    -0.748814    -0.447059 
C -1.73004    2.561       3.78003   -0.398699     0.407182     0.179698 
C -2.73562    3.14901     3.01987    0.381032    -0.358472    -0.152058 
N -3.63683    4.09306     3.61316   -0.462273     0.965266     0.29496  
O -3.31526    5.27223     3.61916    0.0174354   -0.78871     -0.066295 
O -4.68164    3.66938     4.06296    0.229384    -0.0709394   -0.102122 
C -2.8738     2.81587     1.67737   -0.487644     0.407108     0.204116 
C -1.97814    1.95494     1.09819    0.271428    -0.461804     0.096225 
C  3.14809    0.0980237  -0.471612   0.246091     0.37478      0.0826282
C  4.05118   -0.751536   -1.0758    -0.231179     0.149253    -0.0375247
H  4.95309   -3.9151     -4.06931   -0.26617     -0.0411283    0.132051 
H  4.15878   -2.41873    -4.50268   -0.25309      0.081847    -0.317647 
H  3.18739   -3.74067    -3.80357    0.24368     -0.0360307    0.0600907
H  5.78077   -4.08601    -1.52948   -0.329288     0.1012      -0.205816 
H  6.55673   -2.79539    -2.46496    0.319252    -0.0546634   -0.153675 
H  5.79859   -2.41792    -0.932331   0.0724972   -0.207276     0.121322 
H  1.84235   -2.71202    -2.67087   -0.194184    -0.0941634   -0.235507 
H  0.289217  -1.15955    -1.68436   -0.285144    -0.0519089    0.0521562
H  1.03843    1.89099    -0.159756   0.0329393    0.484419     0.332757 
H -0.160551  -0.478105    1.35053    0.351079    -0.660482    -0.235224 
H -0.0808005  1.23765     3.80175    0.00839046  -0.000605668 -0.101727 
H -1.62798    2.82661     4.82906    3.14454e-05 -0.103618    -0.226673 
H -3.68243    3.25686     1.10146    0.183233    -0.068424     0.0599442
H -2.08333    1.69271     0.0588061  0.00364113   0.0787307   -0.128324 
H  3.53277    0.888248    0.174756  -0.11197     -0.189615    -0.14994  
H  5.10528   -0.588481   -0.93109    0.0593938    0.0969074    0.106262 
36
Energy=-233.355729541 Properties=species:S:1:pos:R:3:forces:R:3
C -1.8554       2.6638    4.05418  -0.269415    1.17447     -0.170279  
N -0.59065      3.02474   3.4677    0.662336   -0.288871    -0.0245417 
C  0.0713924    4.27393   3.77997  -0.251091   -0.220111     0.58005   
C -0.000503717  2.16273   2.60046   0.269543   -0.658299    -0.776832  
C -0.756437     1.34077   1.74107   0.179662    0.115197     0.224235  
C -0.169496     0.46874   0.857252 -0.0657844   0.0176046   -0.0658115 
C  1.21597      0.348056  0.753875 -0.0851116   0.639705    -0.0686311 
C  1.89917     -0.473779 -0.209833 -0.0936819  -1.13721     -0.709409  
C  1.44242     -0.869524 -1.42056  -1.36612     0.635831    -0.713501  
C  1.93521     -1.74633  -2.46269   1.96618    -0.648379     0.909484  
C  1.64849     -1.80643  -3.83561  -0.657266    0.676176     0.562255  
C  2.30511     -2.66559  -4.6825    0.340188   -0.0953979   -0.281171  
C  3.28964     -3.51026  -4.18049  -0.115635    0.0709881    0.0764584 
N  4.01044     -4.39305  -5.0503   -0.00439008 -0.683405    -0.230493  
O  3.99095     -5.58788  -4.79365   0.0601803   0.567615     0.132164  
O  4.58689     -3.91005  -6.00313  -0.154583    0.12557      0.0412203 
C  3.58118     -3.50343  -2.82132   0.286046   -0.417882     0.00396876
C  2.93694     -2.61917  -1.99555  -0.0522423  -0.311148    -0.152213  
C  1.96529      1.17037   1.60047   0.497693    0.00753749   0.290122  
C  1.3905       2.03992   2.50373   0.130456   -0.282767    -0.278341  
H -2.64436      2.80231   3.30671  -0.224391   -0.201057     0.112997  
H -2.03889      3.4007    4.83419  -0.170351   -0.129871     0.241898  
H -1.91508      1.65744   4.47981   0.349905    0.139145    -0.241918  
H  1.12964      4.31405   3.4862   -0.599047   -0.201291     0.00153212
H -0.447012     5.10585   3.31249  -0.137743    0.218612    -0.233411  
H  0.00816804   4.41206   4.85446   0.173906    0.229011     0.340409  
H -1.82243      1.4374    1.74172  -0.314392   -0.117364     0.0750026 
H -0.800695    -0.143311  0.240708 -0.122966   -0.112455    -0.191623  
H  2.83302     -0.876225  0.148651  0.374911    0.168163    -0.0653426 
H  0.508244    -0.483874 -1.79367  -0.516263    0.657888     0.402928  
H  0.890293    -1.15425  -4.25139  -0.00568426  0.00976258   0.0738427 
H  2.08283     -2.67632  -5.74642   0.0210336   0.00814883   0.250556  
H  4.32933     -4.18997  -2.43538  -0.108804    0.13207     -0.0791683 
H  3.15856     -2.61248  -0.94151   0.119581   -0.0825248   -0.0180817 
H  3.05395      1.11717   1.55346  -0.260633   -0.00543721   0.0185223 
H  2.02349      2.60714   3.16422   0.143977   -1.61808e-05 -0.0368792 
36
Energy=-233.586846372 Properties=species:S:1:pos:R:3:forces:R:3
C  6.16446   1.70073    2.38725  -0.300734  -0.0903091  0.0807919
N  5.88456   0.988156   1.16878   0.747238   0.585226  -0.313467 
C  6.97057   0.726404   0.247549 -0.189561  -0.37126    0.227292 
C  4.62073   0.592285   0.869656 -0.922569   0.0027785 -0.0940657
C  3.49435   1.3334     1.27903   0.145105  -0.271434  -0.157887 
C  2.21214   0.944204   0.978101 -0.0415014  0.044382  -0.0254985
C  1.94782  -0.210265   0.241818  0.672588   0.288432  -0.49344  
C  0.640074 -0.628323  -0.189659 -1.31303    0.256002   0.500241 
C -0.438993  0.15604   -0.416548  1.26588   -0.159906   0.937726 
C -1.79437  -0.24798   -0.676123 -1.20849   -0.704351  -0.892521 
C -2.60895  -1.03422    0.153969  0.766504   0.0396003  0.249352 
C -3.87978  -1.407     -0.210092 -0.539024   0.0948991  0.0721227
C -4.3926   -1.00049   -1.43751   0.0585665 -0.02092    0.0203115
N -5.72797  -1.35081   -1.82416  -0.16842   -0.351352  -0.429851 
O -5.93015  -1.61789   -2.99961   0.185076   0.279754   0.401054 
O -6.58182  -1.38092   -0.961895  0.114161  -0.0132256  0.105087 
C -3.60623  -0.247336  -2.30166  -0.329318   0.041816  -0.289959 
C -2.35117   0.140396  -1.91009   0.365658  -0.0106167  0.219236 
C  3.06621  -0.940122  -0.171616  0.110961  -0.472829  -0.114607 
C  4.35902  -0.570433   0.135535 -0.239004  -0.0628913 -0.013339 
H  6.65654   1.03792    3.10758   0.266058   0.0531016 -0.057531 
H  5.20352   1.96837    2.82322   0.259172   0.170813   0.1877   
H  6.76385   2.60425    2.23934  -0.0265972 -0.160737  -0.10559  
H  7.56193   1.60663   -0.041053 -0.35552    0.0358826  0.331101 
H  7.63966  -0.0093674  0.683826  0.397142  -0.150201   0.0798169
H  6.54538   0.289411  -0.650151  0.0766684  0.115996  -0.175093 
H  3.64633   2.25745    1.79739  -0.116789   0.266247   0.191602 
H  1.39467   1.54303    1.33347  -0.205551   0.160903   0.02583  
H  0.520587 -1.69906   -0.232062 -0.117353  -0.210817  -0.257167 
H -0.341668  1.22805   -0.372343  0.289371   0.269254  -0.107607 
H -2.23437  -1.35793    1.11728   0.0918049  0.0249443 -0.0906225
H -4.50065  -1.99548    0.460464  0.127094   0.114432  -0.166143 
H -4.00558   0.0373574 -3.27093   0.0601954 -0.0437668  0.189999 
H -1.73809   0.722117  -2.57784   0.0148624  0.11075   -0.0925724
H  2.91211  -1.84867   -0.755593  0.030667   0.219203   0.155477 
H  5.17405  -1.20465   -0.168011  0.0286875 -0.0798004 -0.0977792
36
Energy=-232.851365715 Properties=species:S:1:pos:R:3:forces:R:3
C  6.40688   -1.11787   -2.52888    0.197031     0.0286757  0.862994  
N  5.49112   -0.0142308 -2.40138    0.514737    -0.141187  -0.905328  
C  5.85613    1.27353   -2.95318   -0.129973    -0.135591  -0.10816   
C  4.29073   -0.185404  -1.79047   -0.852227    -0.165927   0.45798   
C  4.12689   -1.07885   -0.713202   0.0561096    0.264773  -0.455865  
C  2.91829   -1.25623   -0.0855694 -0.705591    -0.116688   0.103883  
C  1.77734   -0.555675  -0.475743   0.692257     2.0608    -0.381786  
C  0.464747  -0.436409   0.148638  -1.13709     -0.979154   1.71176   
C -0.139217   0.490349   0.92802    1.41587      0.864501  -1.22209   
C -1.41497    0.560717   1.60642   -1.32534     -1.90607    0.106734  
C -2.43512    1.51962    1.50368    0.998505     0.230842  -0.410782  
C -3.64976    1.3641     2.12574   -0.494318    -0.155687   0.128383  
C -3.89437    0.22509    2.88576    0.314555     0.0579968 -0.10209   
N -5.16516    0.0256517  3.5188    -0.555974     0.0938309  0.715724  
O -5.19195   -0.027363   4.7396     0.225961    -0.106495  -0.632107  
O -6.14736   -0.0634923  2.81113    0.228289     0.104487  -0.0557842 
C -2.89887   -0.73314    3.0379    -0.387962    -0.156928   0.426675  
C -1.70318   -0.575989   2.3864     0.179675     0.239115  -0.00952606
C  1.94283    0.337132  -1.53872    0.0950032    0.374292  -0.370593  
C  3.14619    0.515097  -2.1888    -0.11232     -0.10884    0.0403274 
H  5.91245   -2.05726   -2.25791   -0.000337227  0.201846  -0.340177  
H  7.17111   -0.944256  -1.7733     0.687255    -0.303677   0.00117701
H  6.87855   -1.2127    -3.51175   -0.286812     0.209093   0.067285  
H  6.82548    1.2921    -3.47069   -0.352647    -0.398162   0.27913   
H  5.08804    1.59549   -3.65015    0.0334624    0.184923  -0.325147  
H  5.88565    1.99541   -2.14347    0.10938      0.300747   0.181645  
H  4.98514   -1.59769   -0.339193   0.189116    -0.250667   0.115266  
H  2.85404   -1.96478    0.718772  -0.0164532   -0.0991208  0.303511  
H -0.0244414 -1.38542   -0.0017884 -0.811284    -0.282451   0.181082  
H  0.336408   1.44231    1.09587    0.765287     0.323737  -0.318234  
H -2.2709     2.41211    0.912429   0.0584429   -0.0600253 -0.00578609
H -4.43308    2.10889    2.01106    0.201636    -0.14554    0.0182124 
H -3.08995   -1.60305    3.65982    0.0362306    0.137934  -0.136751  
H -0.928636  -1.31524    2.50367   -0.000261953 -0.133628  -0.0291639 
H  1.08075    0.913472  -1.87767    0.229081    -0.152631   0.103049  
H  3.19439    1.17923   -3.03453   -0.0592966    0.120881   0.00454264
36
Energy=-232.722205876 Properties=species:S:1:pos:R:3:forces:R:3
C -3.66856  -1.77105   4.82446   -0.856349   0.290144  -0.989439 
N -2.71519  -2.43973   3.9838    -2.58165   -2.22354    0.750517 
C -1.91809  -3.33516   4.77276    1.35032   -0.161584  -0.638957 
C -2.15901  -1.73638   2.94185    1.53694    1.39093   -1.53628  
C -2.55693  -1.98056   1.58882    0.601702  -1.15589    2.15678  
C -1.97939  -1.35927   0.524765  -0.0339481  0.65206    0.42998  
C -1.05266  -0.331046  0.736689   0.309044  -0.350006   0.511032 
C -0.554295  0.491987 -0.328016   0.50846    0.0574812  0.0241636
C -1.02266   0.518683 -1.58129    0.0649293 -0.24583   -0.0368456
C -0.558507  1.22244  -2.72681    0.605582   1.10983   -0.517408 
C  0.695768  1.82989  -2.7553     0.890518   0.292455  -0.335386 
C  1.12829   2.52195  -3.88533    0.0400741  0.610924   0.64609  
C  0.262479  2.73203  -4.94055   -0.679751  -0.683842  -0.558044 
N  0.720811  3.61587  -5.99099   -1.56757    0.0848406  0.415008 
O  1.83691   4.0745   -5.89657    0.0652256 -0.0230523 -0.476775 
O -0.135242  3.93811  -6.80945    0.867655  -0.147437   0.0692716
C -1.02547   2.09828  -4.96791    1.62737    1.30035   -0.955414 
C -1.37405   1.38864  -3.86948   -0.328765  -0.476622   0.429923 
C -0.568466 -0.142895  2.04976   -0.46385    0.548747  -0.502655 
C -1.12668  -0.770094  3.14272   -1.4642    -0.675531  -1.43134  
H -3.21747  -0.870709  5.14482    0.253973   1.33483    1.02745  
H -4.04029  -2.35868   5.66103    0.305584  -0.114981  -0.20807  
H -4.5174   -1.49868   4.19819   -0.347698   0.103477   0.0107177
H -1.11963  -2.71319   5.08091    1.66507    0.29949    1.10341  
H -2.31851  -3.83074   5.662     -0.628929   0.395762  -0.595707 
H -1.48589  -4.08379   4.11657    0.0012339 -0.404505  -0.113779 
H -3.16555  -2.86393   1.4734    -0.414689   0.207395  -0.21178  
H -2.30775  -1.62472  -0.449286  -0.102498  -0.049407  -0.610358 
H  0.265379  1.12851  -0.0431506  0.170773   0.243856  -0.0140653
H -1.82518  -0.10432  -1.84791   -1.13324   -0.752706   0.0211031
H  1.37779   1.75259  -1.90817   -0.276849  -0.0668698 -0.262353 
H  2.06833   3.09714  -3.94842   -0.411224  -0.67736    0.335494 
H -1.67131   2.21699  -5.85291    0.429352  -0.0237498  0.683133 
H -2.35262   0.965974 -3.90268   -0.479851  -0.447146   0.307758 
H  0.173385  0.628785  2.22845   -0.0263352 -0.0729668 -0.109587 
H -0.921513 -0.355486  4.08471    0.503589  -0.169538   1.1824   
36
Energy=-232.324770598 Properties=species:S:1:pos:R:3:forces:R:3
C -5.35499   -2.72537    2.73828    1.15758     0.12895   -0.177994 
N -5.36925   -2.13649    1.42751   -1.68461     1.59953    0.904343 
C -6.30564   -2.76679    0.539911   0.674108   -0.359296  -0.741546 
C -4.18465   -1.64966    0.928089   2.33133     0.728242  -1.27826  
C -3.91588   -0.244092   0.89993   -1.75106    -1.72406   -0.494787 
C -2.78901    0.282215   0.347701   0.454211   -0.632836   0.313844 
C -1.76665   -0.567104  -0.0932148 -0.815953   -0.455475  -0.255288 
C -0.479204  -0.0702365 -0.487338   0.225394    0.101009  -0.238427 
C -0.0114337  1.16784   -0.289527  -0.0259806  -1.81707    0.128499 
C  1.30885    1.58572   -0.684894   1.16067     1.41544   -0.583758 
C  2.5132     1.384     -0.0126924  0.113779   -0.615465   0.0603435
C  3.68564    1.99933   -0.448292  -0.00565993  0.562489   0.628641 
C  3.64064    2.9272    -1.4702    -0.635313   -0.045328  -0.155247 
N  4.87065    3.65792   -1.69354   -1.12889     0.727226  -1.61469  
O  5.44278    4.16547   -0.75545    0.069821   -0.533145  -0.179385 
O  5.12785    3.82189   -2.88245    0.456732    0.0307411  0.751929 
C  2.42985    3.14179   -2.21123    2.59471     0.404447   0.205615 
C  1.33252    2.47498   -1.78357   -0.364136   -0.236851   0.0959763
C -2.04802   -1.94863   -0.172027   0.652636    0.544325   0.45922  
C -3.18791   -2.50497    0.367098  -0.376011    1.9961     0.870755 
H -5.98844   -3.56874    2.67361   -0.839881   -0.901716   0.597692 
H -5.62188   -2.08052    3.57273   -0.195733    0.265102  -0.160564 
H -4.34446   -3.09612    2.90647    0.293275   -0.100564   0.434319 
H -6.15014   -3.78408    0.785405  -0.546627   -1.87988   -0.387411 
H -7.37996   -2.56903    0.598178   0.296652    0.660099   0.443527 
H -5.98069   -2.6481    -0.488749  -0.0726812   0.304232  -0.219578 
H -4.77983    0.362455   1.12301    0.176158    0.259942   0.398206 
H -2.68366    1.33852    0.334622   0.205547    0.605471  -0.0663958
H  0.126628  -0.803388  -0.990955   0.354234   -0.0680897 -0.0812373
H -0.609726   1.87476    0.206018  -0.554649    0.874139   0.440236 
H  2.57209    0.718469   0.848918  -0.168386    0.152411  -0.26793  
H  4.65315    1.95423    0.0812168 -0.777467   -0.3966    -0.120303 
H  2.43359    3.83041   -3.07159   -0.0248869  -0.424177   0.657945 
H  0.440223   2.68788   -2.32745   -0.669257   -0.154445  -0.0799723
H -1.27852   -2.61925   -0.540695  -0.0218552   0.134929  -0.0401411
H -3.17689   -3.54058    0.536644  -0.557813   -1.14983   -0.248172 
36
Energy=-229.972671016 Properties=species:S:1:pos:R:3:forces:R:3
C -3.68195   4.08984    2.83078   -0.796629  -0.867983  -0.589566 
N -3.38267   4.20545    1.4293     1.84612    1.30782   -0.380534 
C -4.43449   4.73293    0.601198  -0.712725  -0.425204   0.825084 
C -2.60153   3.21606    0.881015   1.41607   -2.37433   -1.3097   
C -1.21688   3.43973    0.595754  -2.5046     0.897852  -0.526476 
C -0.428459  2.51289   -0.0134718  0.470733  -1.61945    0.13823  
C -0.92553   1.22654   -0.25677   -2.53913   -3.99725    1.8765   
C -0.396508 -0.328297  -0.139447   2.1967     3.45128   -2.66731  
C -0.770481 -1.60696   -0.265703  -1.02592    1.968     -0.347947 
C -0.162079 -2.7986    -0.800922   2.48147   -0.642709   0.375929 
C  0.119574 -3.80579    0.120628  -0.249703  -0.930456   0.0860817
C  0.86631  -4.92324   -0.249085   0.518105  -0.013327   0.384596 
C  1.45416  -4.97945   -1.49749    0.25882    1.11311   -0.624675 
N  2.42761  -6.03873   -1.68125   -1.29837   -0.480527  -1.66113  
O  3.55678  -5.77202   -2.02589   -0.252608  -0.0444787  0.446886 
O  1.91421  -7.15337   -1.65828    0.889116   0.320833   0.453337 
C  1.16493  -3.98156   -2.48833    1.15056   -2.21903    0.785033 
C  0.386383 -2.9466    -2.09542   -0.69258    0.963606   0.28499  
C -2.31031   1.01293   -0.08141   -0.178159   0.619295   0.50333  
C -3.13317   1.94053    0.520248   1.56737    1.19428    0.131377 
H -4.10307   5.01752    3.11151   -0.241499   1.05094    0.777447 
H -2.87629   3.79147    3.49805    0.266551   0.165598  -0.533868 
H -4.47349   3.34456    2.90108   -0.390898  -0.462222   0.649467 
H -4.8265    5.43866    1.28502   -1.02594    1.2879     0.250233 
H -4.27464   5.24433   -0.352529   0.921192  -0.498452   0.299443 
H -5.20114   3.97588    0.471045  -0.503695  -0.340606  -0.467486 
H -0.924218  4.47513    0.675566   0.391863  -0.0799826  0.281764 
H  0.579544  2.77217   -0.222676   0.798572  -0.0537587 -0.0561331
H  0.60537  -0.029908  -0.395138   1.24249   -1.19449   -0.0357963
H -1.7517   -1.88687   -0.0164565 -1.64545    0.0290712  0.484065 
H -0.261897 -3.75771    1.14089    0.104725   0.111669  -0.326955 
H  1.19903  -5.71443    0.445039  -0.60595    0.618501  -0.137923 
H  1.58358  -4.08476   -3.50249   -0.254604   0.183526   0.74928  
H  0.224947 -2.20097   -2.84061   -0.342257   0.615723  -0.164548 
H -2.71948   0.0306729 -0.294742   0.0531666  0.231341   0.0219783
H -4.05511   1.59387    0.882459  -1.3129     0.113892   0.0250012
36
Energy=-230.168739702 Properties=species:S:1:pos:R:3:forces:R:3
C -3.78853    0.629758 -4.82801   0.524391  -0.0331731  -0.758047 
N -3.33272    1.77005  -4.07997  -0.771623  -0.622144   -1.07148  
C -2.64395    2.71098  -4.91865  -0.0383937  0.879979    0.744181 
C -2.86725    1.50724  -2.81349   1.6045    -0.414655    2.45154  
C -3.65429    1.8135   -1.65788   1.07524    1.09636    -2.28606  
C -3.20116    1.63733  -0.386893  0.651972  -1.17518     0.955332 
C -1.97325    1.0012   -0.166528  3.00397   -4.01768    -1.07528  
C -1.35347   -0.12491   0.861972 -2.46455    4.45542     1.1905   
C -0.268173  -0.859588  1.13245   0.187462   1.26099    -0.62277  
C  0.411044  -1.15598   2.38072  -1.60079   -1.07161     0.934889 
C  1.21518   -2.29317   2.43701   0.85187   -0.195349    0.051052 
C  1.67353   -2.78364   3.65862  -0.391044  -0.617876   -0.0607183
C  1.22178   -2.22833   4.83964  -0.638473   0.445018   -0.293316 
N  1.57841   -2.96367   6.03573  -0.444116   1.81618     1.07309  
O  1.06928   -4.03839   6.2609    0.510263   0.15232    -0.361572 
O  2.26857   -2.30535   6.80828  -0.148147  -0.879613   -0.167438 
C  0.419754  -1.0376    4.82891   1.47762   -1.6705      1.27562  
C  0.0500804 -0.568046  3.61461  -0.258055   0.4509     -0.631807 
C -1.13557    0.784617 -1.2825   -0.518592   0.00556719 -0.619112 
C -1.56556    0.968394 -2.57898  -1.66309    0.611979    0.777909 
H -4.82768    0.753286 -4.97517  -1.3915    -0.357075   -0.161333 
H -3.54881   -0.355622 -4.43441  -0.0110952  0.0910647   0.348455 
H -3.31297    0.729874 -5.80306  -0.0755403 -0.521582   -0.308058 
H -1.94362    3.14381  -4.25418   1.1536     0.937583    0.452633 
H -2.10997    2.43004  -5.83112  -0.260431  -0.651467    0.177119 
H -3.36131    3.49008  -5.15578  -0.184955   0.258775   -0.459102 
H -4.52101    2.41759  -1.8769   -0.317757  -0.279017    0.241528 
H -3.83458    1.92444   0.415229 -0.39399   -0.0189771   0.685861 
H -1.97815    0.232274  1.6622    0.0423573 -0.778745    1.50959  
H  0.336476  -1.20041   0.344105  0.638576  -0.348116   -1.31663  
H  1.52824   -2.80654   1.52749  -0.166758   0.193806    0.21176  
H  2.2398    -3.72255   3.78623  -0.21913    0.629204   -0.592219 
H  0.132524  -0.566736  5.78296   0.115777  -0.35783    -0.7059   
H -0.579919   0.292029  3.6411   -0.34168    0.463327   -0.374697 
H -0.166717   0.320884 -1.12747  -0.195311   0.132974   -0.0589289
H -1.00518    0.505058 -3.33572   0.65742    0.129149   -1.1566   
36
Energy=-231.400840758 Properties=species:S:1:pos:R:3:forces:R:3
C -6.2766   -2.72329    0.378877 -0.408452  -0.387747   -0.787754  
N -5.86055  -1.55718   -0.351981 -0.570955  -0.750229    0.0225126 
C -6.35755  -1.52625   -1.70229  -0.655958   0.194367   -0.0607906 
C -4.56003  -1.15958   -0.151369  3.10824    0.780445    0.131543  
C -4.25182  -0.0162577  0.652674 -1.58052   -1.17432    -1.9565    
C -2.98497   0.453049   0.815799  1.68264   -0.485186    0.0374334 
C -1.90174  -0.271975   0.304007  0.852369  -1.75325    -2.37023   
C -0.385493 -0.244471   0.247166 -1.14833    2.6369      1.87541   
C  0.241685  0.883086  -0.10786  -0.580284  -1.16077     1.38811   
C  1.59242   1.19719    0.294817  2.01682    0.564089   -1.12548   
C  2.00378   1.96411    1.38368  -0.292465  -0.304461    0.451519  
C  3.33649   2.34783    1.52381   0.0415817  0.649518   -0.160575  
C  4.24016   2.08928    0.511988 -0.472311  -0.150789   -1.20947   
N  5.51762   2.76643    0.626941  0.729825  -2.05514    -0.0696695 
O  5.92865   3.44441   -0.287573 -0.301052   0.0783098   0.421993  
O  6.1575    2.39352    1.60573  -0.136041   0.983983   -0.360636  
C  3.86865   1.27547   -0.610907  1.83937    1.39814     1.2324    
C  2.57584   0.879437  -0.669729 -0.314533  -0.313361    0.116331  
C -2.18264  -1.34002   -0.57598  -0.758084  -0.340974    0.770806  
C -3.45798  -1.82548   -0.769281 -0.681996   1.21728     1.5469    
H -6.62051  -2.40102    1.32471  -0.129801   0.115301    1.32045   
H -5.55517  -3.53304    0.463799  0.315794  -0.0555534   0.0700193 
H -7.1426   -3.09703   -0.166357 -0.0782029 -0.409947    0.342195  
H -6.66259  -0.515204  -1.76603  -0.479019   1.36468    -0.864261  
H -5.78515  -1.76051   -2.6046    0.59      -0.351301    0.476304  
H -7.26641  -2.11937   -1.69755  -0.0904001 -0.0740542  -0.419451  
H -5.11749   0.575445   0.906831  0.0915887  0.00242617  0.527566  
H -2.84642   1.32935    1.39887   0.316897   0.543384    0.417425  
H  0.135062 -0.998189   0.812059 -0.048343  -0.208652   -0.0313216 
H -0.276671  1.61366   -0.656336 -0.592039   0.941731   -0.395649  
H  1.30071   2.25546    2.16443   0.0928153 -0.135389   -0.311263  
H  3.71671   3.02293    2.31005  -0.654457  -0.595464   -0.200325  
H  4.62512   1.01764   -1.36967  -0.579729   0.262105    0.458896  
H  2.32122   0.312749  -1.53654  -0.487083  -0.376119   -0.303987  
H -1.35523  -1.89426   -1.00722  -0.107278   0.104295    0.00409546
H -3.54317  -2.78597   -1.18347  -0.530603  -0.754256   -0.984544  
36
Energy=-230.68529472 Properties=species:S:1:pos:R:3:forces:R:3
C -6.08863    0.542608   -2.52093  -1.13987     0.0168899  0.627293 
N -5.96301   -0.176525   -1.28272  -0.368865   -1.32847   -0.17427  
C -6.93956    0.155039   -0.279349 -0.109227    1.01416   -0.303713 
C -4.67975   -0.40326    -0.845068  2.87188    -0.147955   1.21364  
C -4.08582   -1.70232    -0.93643  -2.11169     1.36699    1.00489  
C -2.8474    -1.98501    -0.44839   1.60875     0.53059   -0.0631304
C -2.03932   -0.952235    0.042892  2.01975     4.68162   -0.361432 
C -0.461994  -0.478827   -0.02152  -2.24723    -4.7717     1.23949  
C  0.384964   0.473476    0.386599 -1.36809    -0.26753   -0.422781 
C  1.77702    0.36717     0.662155  1.16353    -0.350983  -0.0752913
C  2.48312   -0.833626    0.611971  0.662921   -0.590718  -0.367176 
C  3.84548   -0.873424    0.90419  -0.283298   -0.536292   0.646903 
C  4.48301    0.254546    1.38219  -0.373477    1.17544    0.739189 
N  5.81118    0.060698    1.9333    0.0833209   0.690339  -2.15177  
O  6.23232    0.843279    2.75497  -0.138236   -0.376702   0.22496  
O  6.46429   -0.779686    1.32196   0.0881942   0.0886921  1.0364   
C  3.80389    1.51891     1.41912   1.83738    -1.34688    0.487933 
C  2.49651    1.51392     1.06924  -0.62317     0.201514  -0.252143 
C -2.63595    0.312492    0.239104 -0.683363   -0.0135677 -0.522006 
C -3.89365    0.620173   -0.233201 -0.0924143  -1.8415    -0.691174 
H -5.58722   -0.00782941 -3.27082   0.776206   -0.371407  -0.808531 
H -5.7756     1.58429    -2.50449   0.259458    0.268081   0.0930638
H -7.15153    0.512072   -2.75806  -0.123291    0.199608  -0.315924 
H -7.7802     0.256702   -0.913635 -1.63453     0.15438   -0.104982 
H -7.22325   -0.499874    0.549675  0.901174   -0.368948  -0.448062 
H -6.72973    1.14602     0.110217  0.00941873  0.446466   0.630857 
H -4.78957   -2.47868    -1.19351   0.268563   -0.19594   -0.359473 
H -2.49518   -2.98369    -0.523454  0.474602   -0.623526  -0.125436 
H -0.128228  -1.49816    -0.109501  1.53633    -0.248775  -0.38515  
H  0.0479917  1.46463     0.47213  -0.632771    1.21755    0.327327 
H  1.99437   -1.7618      0.314672  0.0935205   0.371889   0.0689406
H  4.44783   -1.79626     0.967827 -0.677727    0.398182  -0.34799  
H  4.35245    2.42196     1.73218  -0.436845   -0.657579  -0.132507 
H  2.00944    2.45939     1.1478   -0.572003    0.406578  -0.168093 
H -2.03382    1.11742     0.648114 -0.210899   -0.174615  -0.0455121
H -4.13361    1.63832    -0.31774  -0.828       0.984118   0.285676 
36
Energy=-230.583126434 Properties=species:S:1:pos:R:3:forces:R:3
C -4.14541  -4.9601     0.526148   0.36777    0.546212   0.911008  
N -4.55518  -3.63139    0.166283  -0.76522    0.353902   0.589027  
C -5.37213  -3.60624   -1.01908   -0.49952   -0.92417   -0.29259   
C -3.64906  -2.60671    0.302889   2.30174    1.97044    0.0682622 
C -3.75543  -1.66322    1.37395   -1.21666   -1.41862   -2.05367   
C -2.92406  -0.59356    1.50223    1.89183    0.653693  -0.207535  
C -1.82235  -0.460618   0.648098   2.22396   -0.505867  -3.42476   
C -0.419692  0.235902   0.351264  -2.30584    2.06984    3.36086   
C -0.249278  1.34352   -0.380122  -1.36395   -0.739614   0.648468  
C  0.631839  2.47503   -0.333415   2.84105    0.210442   0.544921  
C  1.80666   2.36572   -1.07561    0.583863   0.513162  -0.609703  
C  2.79142   3.34954   -1.00246    0.557022  -0.527242   0.288388  
C  2.67526   4.37691   -0.0869031 -0.632619   0.0922058  0.152629  
N  3.84075   5.22458    0.0503746 -1.23856    0.640473   1.41571   
O  4.94154   4.73722   -0.0748102 -0.197792   0.241009  -0.351619  
O  3.58363   6.3588     0.442787   0.668999  -0.384313  -0.42723   
C  1.46954   4.54662    0.673776   2.27177    0.875409  -0.892488  
C  0.51957   3.59464    0.52233   -0.933503  -0.851924  -0.0734711 
C -1.75426  -1.31439   -0.474594  -0.63899   -0.916243   0.447694  
C -2.59285  -2.3963    -0.635142  -0.814304   0.272313   1.85375   
H -3.44644  -5.26642   -0.204838   0.914986  -1.13355   -0.930314  
H -4.95083  -5.6816     0.644882  -0.203701   0.300221  -0.17597   
H -3.60983  -4.89162    1.47239   -0.0481242 -0.0460142  0.187529  
H -6.32459  -3.63016   -0.559095  -1.811      0.0567005 -0.175698  
H -5.38597  -2.81672   -1.77614    0.815303   0.14379    0.614181  
H -5.24723  -4.56503   -1.51197    0.0578017 -0.1443    -0.647609  
H -4.68654  -1.73128    1.91475    0.229463  -0.0197837  0.468568  
H -3.09415   0.0798205  2.30515    0.0988435  0.525925   0.546997  
H  0.238018  0.0262957  1.17689    0.492977   0.0249739  0.110234  
H -0.898887  1.54015   -1.18175   -1.57941   -0.0446795 -0.858735  
H  1.96914   1.52577   -1.75152   -0.163756   0.212215   0.251645  
H  3.77848   3.28835   -1.49284   -0.797602  -0.234725  -0.00728132
H  1.36673   5.41585    1.34332    0.0903018 -0.69039   -0.41657   
H -0.345507  3.72581    1.13206   -0.653374  -0.268968   0.180401  
H -0.924058 -1.20582   -1.16506   -0.22664   -0.112117  -0.0155108 
H -2.28802  -3.13743   -1.31275   -0.317128  -0.74041   -1.07951   
36
Energy=-231.893117098 Properties=species:S:1:pos:R:3:forces:R:3
C -4.35953    1.88621    4.14348   0.244908   0.34482   -1.39135 
N -4.08279    0.491378   3.94097  -1.40182    0.335251   0.863365
C -3.986     -0.189815   5.20425  -0.726611  -0.369069  -0.042578
C -3.20396    0.134555   2.94597   2.25181   -0.610219  -1.76252 
C -3.66952   -0.42544    1.71377  -0.315547  -0.322398   2.75229 
C -2.8297    -0.859088   0.734769  0.493823   0.629272   0.157458
C -1.45227   -0.633382   0.847499 -0.722509   2.02537   -0.411542
C -0.644267  -0.537403  -0.402492  0.727491  -1.64314    1.08371 
C -0.562819   0.158668  -1.54251  -0.564626  -0.720185   1.67369 
C  0.297869  -0.127001  -2.6438    0.923242   0.0427065 -1.15179 
C  1.53936   -0.756647  -2.5713    0.160607  -0.59411    0.039232
C  2.31153   -0.946374  -3.71618   0.766235   0.541347  -0.137157
C  1.91691   -0.388352  -4.91623  -1.62703    0.867064  -0.38722 
N  2.83667   -0.407425  -6.03569   1.05404   -0.0243144  0.764446
O  2.84582   -1.41853   -6.70091  -0.0146229  0.352244  -0.377917
O  3.65014    0.510161  -6.0889   -0.993368  -0.752192  -0.290637
C  0.632144   0.239516  -5.04414   2.14532   -0.816784  -0.865065
C -0.10429    0.346366  -3.9137   -0.423237   0.118852   0.518441
C -0.960106  -0.179903   2.09094   0.245465   0.163687  -1.1329  
C -1.78935    0.252008   3.10353  -1.70022   -0.527844  -1.39866 
H -3.59491    2.24839    4.77666   0.69066    1.07288    1.07336 
H -5.34975    2.12039    4.52817  -0.029581  -0.393536   0.112503
H -4.24271    2.38574    3.18236  -0.167954   0.192521  -0.127237
H -4.22386   -1.18046    4.91897  -0.100637  -1.57215    0.209812
H -3.0963    -0.229094   5.83952   0.385361   0.616187  -0.39941 
H -4.82436    0.16757    5.79354  -0.0106376  0.0975276  0.308052
H -4.713     -0.698959   1.73399  -0.173935   0.285935  -0.390421
H -3.25592   -1.29624   -0.13373  -0.0558269 -0.16164   -0.696111
H  0.0164469 -1.36875   -0.227873  1.00789   -0.381257  -0.801787
H -1.2103     0.970319  -1.70141  -0.903198   0.878063  -0.122465
H  1.92088   -1.14112   -1.62505  -0.203157   0.164148  -0.259651
H  3.33586   -1.35773   -3.72224  -0.758086   0.01369    0.450973
H  0.304111   0.611361  -6.02829   0.209956  -0.174151   0.754142
H -1.03409    0.854941  -4.03267  -0.618689   0.177696   0.29159 
H  0.10824   -0.0286947  2.20727  -0.0562189  0.0113744 -0.138792
H -1.35535    0.84477    3.85295   0.260702   0.132352   1.23214 
36
Energy=-229.905536196 Properties=species:S:1:pos:R:3:forces:R:3
C -5.7088    -3.2514     0.951391  -0.46361    0.0252575   0.790086 
N -5.74546   -1.84905    0.641907  -2.00699   -0.944987    1.53379  
C -6.72201   -1.59094   -0.377584   0.331028   1.20265    -0.635568 
C -4.55058   -1.16957    0.658102   2.29038    1.44041    -0.749565 
C -4.22819   -0.265498   1.71988   -1.93115   -0.656544   -1.97115  
C -3.09025    0.480588   1.7357     1.91146   -0.141666   -0.189045 
C -2.10818    0.27482    0.758878   2.57545   -2.44817    -3.55209  
C -0.485482   0.230584   0.475794  -2.17554    3.56554     3.05568  
C  0.324474   0.464834  -0.563379  -1.82995    0.266455    0.265018 
C  1.57851    1.15232   -0.742627   2.07313   -0.358624    1.61963  
C  2.66011    0.35903   -1.12192    0.616996  -0.00186033 -0.746332 
C  3.95289    0.879644  -1.14783    0.320855  -0.432176    0.581274 
C  4.19607    2.15021   -0.664334  -0.765425   0.142124    0.367788 
N  5.59653    2.49368   -0.52639   -0.64754    2.05419     0.123495 
O  6.28059    1.92701    0.295732  -0.17042   -0.164975   -0.608169 
O  5.90875    3.48509   -1.17921    0.422123  -0.731805    0.352978 
C  3.10977    3.01302   -0.294571   2.61006   -0.383757   -0.623249 
C  1.86798    2.47705   -0.342954  -1.13847   -0.4396      0.0582373
C -2.44384   -0.530892  -0.35115   -0.859565  -0.58939     0.355523 
C -3.59615   -1.28556   -0.398007  -0.46411    0.57176     1.82762  
H -4.70578   -3.51359    1.15622    1.11394   -0.678078    0.100757 
H -6.15286   -3.90143    0.200633   0.163401   0.0555907  -0.238821 
H -6.26747   -3.3739     1.87864   -0.246508  -0.399221    0.235044 
H -6.17014   -1.75988   -1.26428    0.102882  -0.178467   -1.98701  
H -7.64902   -2.16775   -0.445477   0.466948  -0.0748129   0.857135 
H -6.965     -0.533277  -0.366357  -0.292707   0.272726    0.101997 
H -5.06463   -0.0455692  2.36492    0.235849  -0.0709869   0.413082 
H -2.9444     1.15497    2.54254    0.334842   0.419317    0.569771 
H -0.183546   0.508987   1.47053    1.23819    0.0901363   0.345267 
H  0.0186188  0.192091  -1.5305    -0.919186  -0.409596   -1.33983  
H  2.51673   -0.675438  -1.43511   -0.0655375  0.318635    0.140185 
H  4.86348    0.290736  -1.354     -0.867623   0.0193573  -0.103382 
H  3.31987    4.049      0.0169148 -0.200185  -0.770761   -0.143854 
H  1.08729    3.12882   -0.0219269 -0.70941    0.0654485   0.112621 
H -1.70644   -0.67695   -1.13388   -0.420746  -0.0154418   0.0903615
H -3.62258   -2.06986   -1.09481   -0.632856  -0.618691   -1.00928  
36
Energy=-231.262337904 Properties=species:S:1:pos:R:3:forces:R:3
C -4.67107   0.0931768  4.63106   -0.421122  -0.997444   0.176944  
N -4.94123   0.234685   3.22586   -0.621452   1.50794    1.60843   
C -6.13693  -0.455018   2.83296    0.0695143 -0.155046  -1.27524   
C -3.83934   0.257586   2.40427    1.97294   -0.481235  -2.11595   
C -3.37072   1.48174    1.82939   -2.17257   -1.69933    0.614783  
C -2.33019   1.53681    0.954144   1.63607   -0.776833  -0.483463  
C -1.5769    0.385461   0.693494   0.101539  -3.33201   -0.383127  
C -0.332334 -0.150511  -0.0434617 -0.314246   3.73964   -0.205599  
C -0.239377 -0.0705259 -1.37603    0.6193     1.00366   -0.17059   
C  0.897697  0.173454  -2.24587    0.952776  -2.00219    0.357412  
C  0.79231  -0.181169  -3.5898     0.0906009  0.421593  -0.902465  
C  1.92144  -0.231011  -4.40563   -0.115879  -0.719165  -0.202644  
C  3.17799  -0.0638693 -3.85754    0.724815   0.0470493  1.40862   
N  4.33337  -0.393179  -4.67088   -1.41582    0.979193  -0.975013  
O  5.3473    0.239559  -4.47977    0.37999   -0.518266   0.196638  
O  4.09779  -1.12534   -5.62743    0.745835   0.117692   0.716122  
C  3.33158   0.334354  -2.48676    0.766619  -0.255093  -2.11663   
C  2.19832   0.425231  -1.7525    -0.449754   0.243814   0.611924  
C -2.07807  -0.84826    1.16335   -0.230743   0.511436   1.01159   
C -3.13871  -0.932275   2.03943   -0.0134419  2.02789    0.233208  
H -4.99391   0.98466    5.09771   -0.0264373  1.10128    0.940266  
H -3.65717  -0.172839   4.92192    0.14436    0.163694  -0.290645  
H -5.33819  -0.701635   4.96294    0.194708  -0.227591   0.580601  
H -5.75877  -1.35373    2.42229   -0.242303  -1.76345   -0.758119  
H -6.9164   -0.718566   3.55382    0.60876    0.629036   0.254255  
H -6.58769   0.0904321  2.01009   -0.3324     0.24705   -0.113053  
H -4.05813   2.30421    1.95226    0.358866   0.327167   0.199799  
H -2.06915   2.48092    0.544802   0.389458   0.561652  -0.32938   
H  0.558129 -0.195803   0.559197   0.0849064 -0.170137   0.20769   
H -1.11476  -0.0235371 -1.95461   -1.37115    0.149097  -0.358625  
H -0.176647 -0.397954  -4.04024    0.254686   0.0589022  0.223469  
H  1.92601  -0.5843    -5.45141   -0.438571   0.332304   0.645699  
H  4.33916   0.536291  -2.08872   -0.719723  -0.244343  -0.248003  
H  2.34899   0.681262  -0.728259  -0.301342   0.141346   0.613523  
H -1.52423  -1.75556    0.944634  -0.110573   0.0670981  0.00418928
H -3.24933  -1.83283    2.56679   -0.798208  -1.0364     0.323383  
36
Energy=-233.595149209 Properties=species:S:1:pos:R:3:forces:R:3
C  0.462265  2.08735   -4.93967  -0.231455    0.12646    0.199019   
N  1.3034    1.81906   -3.8138    0.848069   -0.123611  -0.1288     
C  2.72795   2.09271   -3.8958   -0.514125   -1.27919    0.207723   
C  0.739548  1.38678   -2.65083  -0.126414   -0.264244   1.19412    
C -0.19062   0.315642  -2.67055   0.56742     0.772041   0.456066   
C -0.788713 -0.136267  -1.53111  -0.0467269  -0.441237   0.786403   
C -0.535719  0.433931  -0.258712  0.487004    0.370505  -1.85772    
C -1.21881   0.107107   0.940573 -0.283395    0.290123   0.089575   
C -2.04706  -0.93716    1.07199  -0.197244   -1.1954    -0.238096   
C -2.83929  -1.32573    2.21923   1.04556     0.726195  -0.937863   
C -3.10967  -0.398326   3.21548  -0.891985   -0.780455   0.45247    
C -3.92567  -0.773292   4.25489   0.191837   -0.481206   0.415827   
C -4.34921  -2.11926    4.36342   0.355893    1.19702   -0.380055   
N -5.10394  -2.54684    5.46984   0.109075    0.965211   0.653036   
O -5.11801  -1.82201    6.45109  -0.0118861   0.0835612  0.0765576  
O -5.69259  -3.59079    5.40027  -0.512536   -1.07515   -0.10205    
C -4.07011  -3.01602    3.34755  -0.441462   -1.02291    0.18151    
C -3.32106  -2.62228    2.28094  -0.164221   -0.343569  -0.801754   
C  0.391308  1.48019   -0.277539  0.376052    0.401115   0.833195   
C  1.07617   1.93864   -1.38399  -0.529386   -0.316869  -0.637356   
H  0.338342  3.16779   -4.9826    0.120342    0.355155  -0.616266   
H -0.529682  1.7126    -4.69795  -0.0310094  -0.234091  -0.316933   
H  0.8351    1.66955   -5.88518  -0.0668601   0.159586   0.297118   
H  3.00419   3.11778   -3.90538  -0.00510326  1.08575   -0.385477   
H  3.17895   1.67171   -3.00404   0.15524    -0.19649    0.154084   
H  3.14464   1.54754   -4.75927  -0.11543     0.378035   0.112548   
H -0.35961  -0.165762  -3.60113  -0.265336   -0.30882   -0.525763   
H -1.42273  -1.00999   -1.56239  -0.124606    0.0659873 -0.240443   
H -1.06978   0.859584   1.70759  -0.134416   -0.314815   0.254537   
H -2.0938   -1.69839    0.269067  0.108288    0.652981   0.36067    
H -2.78115   0.597858   3.11366   0.265669    0.771465   0.00257309 
H -4.17711  -0.0402853  5.00404  -0.176304   -0.193227   0.198451   
H -4.46922  -4.03232    3.42422   0.190007    0.382876  -0.000798177
H -3.16208  -3.26976    1.41494   0.0350006   0.0482395  0.488268   
H  0.566997  1.92805    0.701503  0.244576    0.162305  -0.279639   
H  1.77241   2.7768    -1.31829  -0.230132   -0.423331   0.0352598  
36
Energy=-232.207291438 Properties=species:S:1:pos:R:3:forces:R:3
C  1.05965  -4.99716    1.72746    0.443308  -0.00595177 -0.28859  
N  1.4753   -3.63123    1.82261    0.52427    0.352983   -0.0265218
C  2.75547  -3.25271    2.39739   -0.856524  -1.25604     0.952042 
C  0.675883 -2.67105    1.27828   -0.58759    1.43414    -0.528401 
C -0.71554  -2.66776    1.55553    1.34829    0.329432   -0.416486 
C -1.55194  -1.73392    1.01829   -1.00531    1.76238    -0.999553 
C -1.09782  -0.716172   0.14301    2.46186   -0.917698   -0.65973  
C -1.57426   0.291543  -0.851559  -3.04321   -0.405595    2.03681  
C -1.83352   1.53788   -0.435395   0.768399  -0.483867    0.633653 
C -2.73997   2.51953   -0.993947   0.570293  -0.243338   -0.74094  
C -4.11577   2.38912   -0.868092   0.470885   0.871568   -0.20806  
C -4.91674   3.38202   -1.37742    0.0125892  0.379662   -0.834295 
C -4.33985   4.42842   -2.13572   -0.344683  -1.37887     1.0134   
N -5.1656    5.38762   -2.74819    0.362453   1.22032    -0.0164725
O -4.73399   6.52794   -2.79096    0.0511521 -0.0205743  -0.0803705
O -6.22971   5.05744   -3.19519   -0.797848  -0.479352   -0.168849 
C -2.96386   4.5341    -2.23349    0.0641795  1.16393    -0.633515 
C -2.16793   3.5868    -1.66527    0.667286   0.179059    0.443534 
C  0.278563 -0.746205  -0.0999764  0.977654   0.10413     0.111261 
C  1.18363  -1.62253    0.462473  -0.366084  -0.851599    0.416265 
H  1.93169  -5.54564    1.37638    0.108616  -0.539914    0.334909 
H  0.347446 -5.0726     0.908981  -0.370377  -0.0623303   0.201511 
H  0.651495 -5.41006    2.66046    0.121974  -0.0113311  -0.184751 
H  3.41016  -2.67932    1.78931    0.469798   0.154536   -0.912902 
H  2.54298  -2.63925    3.26595    0.0360501  0.23461     0.45735  
H  3.23687  -4.17589    2.76129    0.02584    0.425874   -0.289117 
H -1.07571  -3.38535    2.24952   -0.353403  -0.436448    0.285219 
H -2.5892   -1.70032    1.31711   -0.180605  -0.221479   -0.0418465
H -2.05257  -0.170408  -1.70863   -0.0688412  0.368576   -0.11868  
H -1.25457   1.96069    0.408642  -0.455047  -0.590859   -0.159386 
H -4.52223   1.59955   -0.300594  -0.336562  -0.713086    0.387375 
H -5.98291   3.30764   -1.23778   -0.0904361  0.235753   -0.16539  
H -2.54288   5.39199   -2.76721   -0.174862  -0.342845    0.148901 
H -1.07996   3.68657   -1.63639   -0.422155  -0.0398367  -0.291119 
H  0.619024  0.0271829 -0.789848   0.405763  -0.303612    0.183168 
H  2.244    -1.59229    0.20502   -0.437123   0.0876742   0.15958  
36
Energy=-232.622574447 Properties=species:S:1:pos:R:3:forces:R:3
C -2.45927  -2.74961    4.4772    -1.13968    -0.0624605  1.2401   
N -2.61623  -1.3255     4.44177    0.129906    1.26412   -0.799207 
C -3.01098  -0.490357   5.56661    1.66682    -1.94899    0.769174 
C -2.28883  -0.71044    3.27053    0.402166    1.21203   -1.18347  
C -2.82603  -1.1866     2.04676    0.483269    0.61507    0.736431 
C -2.51115  -0.608967   0.852006   0.0375776   0.397921  -0.352105 
C -1.62359   0.490679   0.746406  -0.631924   -2.89652    0.602085 
C -1.09746   0.817954  -0.55459    0.546866    1.57848    0.234706 
C -0.880181  0.113575  -1.67281   -1.33332    -1.66367    0.299244 
C -0.352017  0.470793  -2.97622   -0.0096329   0.744307   1.22591  
C -0.982824  0.115789  -4.16017    0.685779    0.705182   0.0987215
C -0.492792  0.620682  -5.33991    0.966997    0.010414  -0.322078 
C  0.712425  1.36246   -5.33821   -1.55272    -0.768993   0.830362 
N  1.27322   1.80904   -6.54768    0.794552   -0.547985  -1.25448  
O  1.9133    0.997107  -7.19536   -0.232221    0.0519133  0.241443 
O  1.10746   2.95028   -6.88123   -0.174471    0.818287  -0.0152581
C  1.3106    1.707     -4.13923    0.998962    0.665153  -0.663665 
C  0.781633  1.26558   -2.96488   -0.0240233   0.43669    0.660964 
C -1.12133   0.937022   1.97233    0.502119    1.17903   -0.516575 
C -1.45104   0.437526   3.21541   -0.493884   -0.820882  -0.321717 
H -3.47999  -3.12554    4.514     -0.20892    -0.921127  -0.360199 
H -2.05101  -2.98448    5.45749    0.513129   -0.35246    0.0519335
H -1.87104  -3.20999    3.67122   -0.280563    0.644288   0.334645 
H -3.76331   0.245623   5.42699   -0.355864    0.568349  -0.867283 
H -3.41038  -1.18956    6.29288   -0.106718   -0.0863955  0.434232 
H -2.0923   -0.0607119  6.00003   -0.377815    0.278159   0.121148 
H -3.53478  -1.97473    2.09974   -0.345831   -0.572312  -0.0454494
H -3.00368  -0.933422  -0.0527013  0.0329929  -0.207961  -0.0236208
H -0.835245  1.86428   -0.439775   0.577269    0.301435  -0.974068 
H -1.23707  -0.932951  -1.73408   -0.00770182  0.417691   0.539689 
H -1.87808  -0.439743  -4.13622   -0.724024   -0.52001   -0.01621  
H -1.01012   0.386456  -6.25601    0.153771    0.109989  -0.175608 
H  2.20316   2.34006   -4.16419   -0.299613   -0.26252    0.0448648
H  1.1663    1.59573   -1.99664    0.0514236  -0.226869  -0.46594  
H -0.423499  1.77069    1.88294    0.00247943 -0.089725   0.355205 
H -0.998223  0.830452   4.12763   -0.247149   -0.0496258 -0.463924 
36
Energy=-232.875662625 Properties=species:S:1:pos:R:3:forces:R:3
C -3.21599    5.01834   0.991564  -1.40089      0.445128    0.172995 
N -3.54466    4.29965  -0.204227   0.000516256  0.286822   -0.13016  
C -4.38999    4.87012  -1.2406     1.27115     -1.14813    -0.64868  
C -2.95494    3.08174  -0.366113   0.422784    -1.29393    -0.850157 
C -3.02275    2.11872   0.673561   0.216687     0.504656   -0.924699 
C -2.43274    0.894548  0.557192   0.0762533   -0.56526    -0.285602 
C -1.70596    0.504122 -0.594981  -0.835501     1.64246     1.79745  
C -0.913682  -0.68172  -0.586968   0.574944    -0.368612   -0.88231  
C -0.573634  -1.47369   0.438172  -1.39301      0.345725    1.22511  
C  0.211447  -2.69086   0.520425  -0.0358652    0.776905   -0.967297 
C -0.343377  -3.89939   0.917043   0.878356     0.0178289  -0.472644 
C  0.424899  -5.03426   0.824073   0.905237    -0.112496    0.44533  
C  1.79093   -4.92911   0.469553  -1.63413      0.471141    0.104795 
N  2.61473   -6.06835   0.45771    0.194592    -0.968301    0.961978 
O  2.71344   -6.69537   1.4996    -0.211903     0.117981   -0.0986096
O  3.17965   -6.36611  -0.55884    0.471455     0.0139189  -0.844439 
C  2.30987   -3.7103    0.070434   1.20318     -0.500048   -0.278573 
C  1.5254    -2.59773   0.0940187 -0.0102667    0.615293   -0.556093 
C -1.6679     1.47471  -1.60041    0.444149    -0.670113   -0.936476 
C -2.29687    2.70224  -1.56848   -0.202617     0.00591783  0.967341 
H -3.94422    4.6729    1.72293    0.258631     0.0507086   0.962208 
H -3.49908    6.05032   0.797396   0.429229     0.324329    0.141181 
H -2.18322    4.94272   1.35931   -0.411368    -0.17177    -0.419707 
H -4.85152    5.79885  -1.01342   -0.406598     0.459343    0.723284 
H -3.71559    5.06754  -2.06648   -0.0467978    0.239464   -0.763571 
H -5.1221     4.12295  -1.59015    0.106484     0.31118     0.329587 
H -3.60509    2.36286   1.52653   -0.214277     0.115376    0.6097   
H -2.57634    0.149131  1.32536    0.00293048   0.127304    0.176712 
H -0.563274  -0.826152 -1.60338    0.505537    -0.681191    0.096189 
H -1.02638   -1.29899   1.43359    0.00968168   0.29582    -0.569639 
H -1.3627    -3.95232   1.17947   -0.842278    -0.0572033   0.26972  
H -0.0193127 -5.98108   1.08478    0.221115    -0.166632   -0.0295578
H  3.35095   -3.67101  -0.265197  -0.374001     0.00741466  0.150341 
H  1.86801   -1.63958  -0.304774   0.0346658   -0.389028    0.316157 
H -1.09052    1.17616  -2.47646   -0.125353     0.342966   -0.0707978
H -2.20188    3.41455  -2.39016   -0.0827226   -0.424961    0.278928 
36
Energy=-232.783578299 Properties=species:S:1:pos:R:3:forces:R:3
C -6.44742    -0.356377 -2.04616  -1.43154    0.80432     0.452457 
N -6.02846    -0.190181 -0.685663  1.42172   -0.14807     1.12734  
C -6.91316    -0.105278  0.466457 -1.2625    -1.08742    -2.05288  
C -4.68499    -0.218549 -0.458561  1.58962   -0.0618631   0.713565 
C -3.81976     0.602163 -1.22716  -0.451907  -0.8928      0.832013 
C -2.46856     0.591653 -1.04168   1.64416    0.0996405   0.720682 
C -1.83605    -0.240783 -0.085058 -2.39386   -0.681197    0.0786627
C -0.471608   -0.539102  0.256398  0.827378   1.13919    -1.49059  
C  0.392213    0.476739  0.381488  0.182362   0.852482    0.482722 
C  1.83546     0.431535  0.480405 -1.19048   -0.390619    0.214638 
C  2.51543    -0.716814  0.100131  0.911625   0.800514    0.0170791
C  3.88862    -0.705418  0.132355  0.561445   0.284371    0.456545 
C  4.56786     0.407964  0.681722 -1.32794   -0.905477   -0.508705 
N  5.96662     0.390729  0.823047  1.06002   -0.1182     -1.08465  
O  6.62459     0.306804 -0.200894 -0.156833  -0.144702    0.0446838
O  6.4447      0.466828  1.9216    0.0904029  0.177936    0.879303 
C  3.86007     1.54064   1.04249   0.98745    0.603611    0.517107 
C  2.50236     1.55386   0.9415   -0.580366   0.641337   -0.269461 
C -2.72034    -1.02821   0.658175 -0.225796  -0.593504    0.582911 
C -4.09659    -1.01506   0.562276 -0.184555   0.365399   -0.803076 
H -6.76524     0.639894 -2.34779   0.0239409  0.258435   -0.943569 
H -7.36917    -0.932347 -2.0081   -0.0671474 -0.496601   -0.330655 
H -5.72253    -0.795606 -2.74558  -0.158659   0.216213    0.716735 
H -6.5304      0.265513  1.3847    0.973586   0.0186928   0.314089 
H -7.69777     0.582879  0.172015 -0.477841   0.225623    0.001017 
H -7.37937    -1.09749   0.587228 -0.0720857  0.17105     0.469442 
H -4.26916     1.27476  -1.91414  -0.138575   0.316984   -0.55109  
H -1.84319     1.29089  -1.57677   0.0235889 -0.00211771 -0.258705 
H -0.172495   -1.57724   0.158675  0.0163478  0.167606    0.298298 
H  0.00605803  1.50197   0.543141 -0.062302  -0.711715   -0.384128 
H  1.98738    -1.53456  -0.303762 -0.346466  -0.694638   -0.245627 
H  4.4202     -1.57868  -0.209098  0.284871   0.0721372   0.0596478
H  4.41718     2.41268   1.39918  -0.24874   -0.325955   -0.0745138
H  1.91742     2.45909   1.1228    0.343945  -0.315402    0.147975 
H -2.2263     -1.68119   1.37895  -0.427609  -0.011826    0.021215 
H -4.71796    -1.67753   1.16775   0.262731   0.366562   -0.150495 
36
Energy=-231.664609606 Properties=species:S:1:pos:R:3:forces:R:3
C -5.26899    3.72524  -1.05909   0.483659   1.04899   -0.732444 
N -4.05276    3.94975  -0.335517  0.464016   0.375454   0.444317 
C -3.8513     5.08107   0.558023 -2.03911   -1.34509    0.793351 
C -3.07357    3.00539  -0.417247  1.33634   -1.00958    0.282482 
C -2.62655    2.55738  -1.68705   0.275285   0.217872   1.25874  
C -1.66017    1.60302  -1.81176   1.16589   -0.93602   -0.0736138
C -1.04698    0.987075 -0.692495 -3.15694   -2.32889    1.87894  
C -0.628695  -0.518909 -0.558133  2.21968    2.96664   -1.54286  
C -0.571788  -1.49485   0.357326 -2.10461    1.02439    0.481556 
C  0.29295   -2.64995   0.506715 -0.0627711  0.676782  -1.05431  
C -0.181074  -3.94535   0.355324  1.01108    0.0199    -0.0178059
C  0.724206  -4.97844   0.360237  0.434475  -0.107856   0.580499 
C  2.08267   -4.71887   0.660196 -1.5321    -0.0448669 -0.444136 
N  2.99198   -5.7863    0.764217  1.00919    0.476457   0.136341 
O  4.13978   -5.4951    1.0578    0.125325  -0.104223   0.0477039
O  2.6164    -6.90887   0.564336 -0.472629  -0.912121  -0.169442 
C  2.52378   -3.41464   0.796157  1.19048   -0.141122   0.351596 
C  1.63543   -2.38576   0.718655  0.151429   0.784462  -0.358939 
C -1.50654    1.45948   0.540396  0.22731    0.250123   0.975815 
C -2.43183    2.46492   0.731146 -0.178504   0.329473  -0.812994 
H -4.98809    3.16718  -1.95028  -0.451121  -0.412858   0.122768 
H -5.54948    4.70682  -1.43412  -0.7251     0.137761  -0.0200639
H -6.09278    3.25014  -0.508431  0.347928   0.0696688  0.0336428
H -3.15546    5.83527   0.285725  0.996126   0.11446   -0.592661 
H -4.82055    5.56659   0.58469  -0.254812   0.30614    0.285032 
H -3.65608    4.68904   1.57026   0.148593   0.467671  -0.217733 
H -3.02946    3.03842  -2.54294  -0.160745   0.135978  -0.617077 
H -1.27559    1.34626  -2.78773  -0.230339  -0.164478  -0.237221 
H  0.0798553 -0.413347 -1.37272   0.709293  -1.72418   -0.253315 
H -1.37147   -1.57269   1.11942   0.223065   0.531268  -0.241324 
H -1.19783   -4.11386   0.13514  -0.866563  -0.162088  -0.127076 
H  0.364484  -5.98074   0.193678  0.267724  -0.149936   0.0251538
H  3.59189   -3.23916   0.958604 -0.422207  -0.0803492 -0.0279544
H  1.95772   -1.34145   0.722876 -0.0371067 -0.438123   0.172199 
H -1.04532    0.967719  1.39796  -0.357047   0.242583   0.0608982
H -2.75316    2.7637    1.73067   0.264834  -0.114296  -0.390074 
36
Energy=-232.044345615 Properties=species:S:1:pos:R:3:forces:R:3
C -6.46947   1.65867   -0.546928 -0.943559   0.504789   -1.02567  
N -5.34706   2.24534   -1.21807   0.555588   0.63381     0.529504 
C -5.40674   3.57456   -1.80169   0.477304  -1.16049    -0.581083 
C -4.1758    1.55042   -1.16788   1.53101   -0.215703   -0.154178 
C -4.15031   0.179118  -1.53094   0.449909   1.12268     0.0992089
C -3.00225  -0.555438  -1.47957   1.24937   -0.650996   -0.139236 
C -1.76594  -0.0102557 -1.05241  -0.760063   0.565558    4.21319  
C -0.694023 -0.764174  -0.199257 -0.678557   0.18509    -4.15731  
C  0.11824  -0.59496    0.852105 -1.27707    0.883701    0.76532  
C  1.37978  -1.24377    1.1393   -1.44147   -0.0205413  -0.605338 
C  1.95306  -2.07659    0.188803  1.15891    0.11406     0.644611 
C  3.19024  -2.6134     0.449636  0.123974  -0.358807    0.472429 
C  3.78128  -2.42716    1.72194  -0.678877   0.102685   -1.10468  
N  4.9997   -3.04962    2.0454    0.261355  -0.498822   -1.06851  
O  5.51402  -3.75037    1.18933   0.0498965 -0.0781622  -0.0388219
O  5.47394  -2.86424    3.13255   0.40347    0.185294    1.06764  
C  3.18762  -1.58286    2.64324   0.600967   0.0673528   0.94171  
C  1.99494  -0.993209   2.35411  -0.309986   0.79926     0.288074 
C -1.82819   1.344     -0.711102  0.553331   0.874834    0.0965164
C -2.94093   2.15443   -0.803159 -0.568653  -0.48472    -0.385681 
H -6.96039   1.06343   -1.31454  -0.507821  -0.748041    0.279276 
H -7.15951   2.47835   -0.360387 -0.158635   0.0120498   0.513427 
H -6.26736   1.08197    0.36638   0.221516   0.327072   -0.475727 
H -5.64347   4.3635    -1.13185  -0.59746    0.543222    0.776534 
H -4.41314   3.79198   -2.17766   0.157926   0.00690016 -0.221555 
H -6.08621   3.55618   -2.67026  -0.0201069  0.118042    0.347532 
H -5.04936  -0.242489  -1.90541  -0.480413  -0.390805   -0.113638 
H -2.99242  -1.57101   -1.84682  -0.204629  -0.240477    0.193082 
H -0.463655 -1.40606   -1.04286   1.16414   -1.22725     0.628089 
H -0.218499  0.0261496  1.70485   0.0846371  0.0525013  -0.731694 
H  1.4926   -2.20199   -0.750846 -0.346449  -0.206393   -0.698301 
H  3.65939  -3.22067   -0.307244  0.25938   -0.0962945   0.17506  
H  3.70157  -1.40212    3.59257  -0.22167   -0.104174   -0.356009 
H  1.54401  -0.246392   3.01243   0.181453  -0.442752   -0.0391511
H -0.878208  1.75291   -0.364274 -0.346345   0.217041    0.0793297
H -2.91182   3.20193   -0.497438  0.0576263 -0.391506   -0.213931 
36
Energy=-231.657032851 Properties=species:S:1:pos:R:3:forces:R:3
C -6.26669   -1.67175    2.05516   -0.642723   0.52858    0.544127 
N -5.82327   -0.46867    1.41833   -0.213365   0.414702  -0.21755  
C -6.63079    0.739161   1.41689    0.267755  -0.791068  -1.19312  
C -4.57252   -0.474522   0.877159   1.25786    0.518339  -0.609703 
C -4.16962   -1.54485    0.0375147  0.0748604  1.21607    0.505832 
C -2.92188   -1.59597   -0.510918   1.82716    0.0266505 -0.583321 
C -1.94286   -0.599144  -0.274285   1.10924    1.4933     3.18153  
C -0.393894  -0.492587  -0.0929622 -2.01655   -2.00973   -3.66177  
C  0.392451   0.581518  -0.240365  -0.957814   0.96253    1.10586  
C  1.75998    0.742077  -0.697176  -0.380739  -1.12573    0.529187 
C  2.76451    1.21115    0.137432   0.313454  -0.427107  -0.901949 
C  4.0591     1.19167   -0.321367   0.367705   0.213959  -0.748207 
C  4.32122    0.836113  -1.66586   -0.861335   0.0869862  1.54057  
N  5.6329     0.901748  -2.16793    0.548908   0.598219  -1.03626  
O  5.80846    1.5984    -3.15398   -0.193673  -0.135237   0.0614395
O  6.50371    0.279219  -1.62449    0.530937  -0.422626   0.662186 
C  3.29793    0.363775  -2.46826    0.780696   0.0881467 -1.11755  
C  2.02507    0.315335  -1.98737   -0.685518  -0.625809  -0.0906615
C -2.37836    0.442618   0.550009  -0.758539   1.13481    0.246235 
C -3.64399    0.583352   1.08087   -0.520223  -0.676886  -0.130206 
H -7.21091   -1.40025    2.52344   -0.367194  -0.462535  -0.162169 
H -5.60061   -1.87349    2.8909     0.302327  -0.512433   0.0382609
H -6.36198   -2.54292    1.39218   -0.0504772  0.310004   0.222653 
H -6.70131    1.2521     2.34375   -0.213759   0.135424   1.12748  
H -6.15719    1.43129    0.729474   0.049845   0.12454   -0.248724 
H -7.62505    0.499881   1.00385    0.17801    0.0985981  0.336738 
H -4.89871   -2.2784    -0.200442  -0.253323  -0.516873  -0.185739 
H -2.67244   -2.37389   -1.21729   -0.0190017 -0.311163   0.0705   
H -0.103128  -1.49749   -0.379962   1.17487    0.0397599  0.0831368
H  0.0481096  1.56348    0.138469  -0.212125  -0.397962  -0.460715 
H  2.54438    1.47277    1.13432   -0.163334   0.292786   0.820398 
H  4.84676    1.50921    0.342345   0.232911  -0.0309698 -0.162933 
H  3.54116    0.0300206 -3.48191   -0.129435   0.166896   0.360178 
H  1.20946   -0.141082  -2.55387    0.358185   0.292751   0.0884682
H -1.61432    1.19651    0.744569  -0.802532  -0.0163155  0.304454 
H -3.90002    1.4198     1.73384    0.0669354 -0.280606  -0.31867  
36
Energy=-231.880147574 Properties=species:S:1:pos:R:3:forces:R:3
C -3.0333     5.28154  -0.602842   0.60391    1.34756   -0.470188  
N -1.87462    4.69683  -1.20893    0.43615   -1.50245   -0.780956  
C -0.777757   5.43316  -1.81895   -1.30118    1.50307    1.69868   
C -1.77258    3.33955  -1.14064    0.519296  -1.49435    0.00467054
C -2.87469    2.5273   -1.51284    1.22952    0.0616822  0.131637  
C -2.81844    1.16629  -1.44411    0.146603  -1.49105   -0.0585171 
C -1.67003    0.471994 -0.988858   0.588715   0.764219   4.24361   
C -1.61503   -0.820223 -0.0971213 -0.913241   0.554791  -4.31202   
C -0.829152  -1.38706   0.827469   0.180011   1.71179    0.880626  
C -0.630675  -2.78741   1.1372    -0.946951   0.966434  -0.488636  
C -1.60675   -3.70915   0.78598    0.944232  -0.928862   0.0391284 
C -1.35017   -5.04338   0.988074   0.125326  -0.234556   0.545081  
C -0.175488  -5.4356    1.67295   -1.17217    0.539457  -0.857765  
N  0.0408009 -6.79298   1.96926    0.99479    0.0682002  0.442733  
O  1.06105   -7.05879   2.58315    0.0930647 -0.168265   0.101497  
O -0.760971  -7.6137    1.61606   -0.814038  -0.628951  -0.35706   
C  0.781614  -4.49184   2.00061    0.862615  -0.529064   0.52531   
C  0.556978  -3.1758    1.73353    0.52324    0.726444  -0.101309  
C -0.602595   1.3043   -0.639242   1.07603    0.276788  -0.0126467 
C -0.575753   2.67945  -0.747423  -0.678169   0.235309  -0.377418  
H -3.17352    6.21172  -1.15023   -0.726339   0.202572  -0.118009  
H -2.75102    5.59898   0.398344  -0.292661  -0.143129   0.581636  
H -3.93961    4.66022  -0.59159    0.648572   0.229114  -0.0957991 
H -0.137735   4.93353  -2.50298    0.204289  -1.01386   -0.0829702 
H -1.25063    6.23005  -2.38218   -0.0373734  0.468728  -0.224942  
H -0.212212   5.90611  -0.998644   0.347488  -0.0050053 -0.360438  
H -3.72932    3.017    -1.90791   -0.587286   0.118952  -0.202104  
H -3.63816    0.570971 -1.81829   -0.32622    0.0258333  0.166855  
H -2.18723   -1.38067  -0.828711  -0.246126  -1.60475    0.708315  
H -0.329191  -0.748474  1.58152    0.117418  -0.0227268 -0.816399  
H -2.47476   -3.39266   0.278958  -0.746062   0.243299  -0.292011  
H -2.08601   -5.7643    0.670969   0.132384  -0.272104   0.130474  
H  1.71155   -4.83178   2.4672    -0.385618   0.141264  -0.15947   
H  1.32619   -2.41473   1.88695   -0.26324   -0.349832   0.18165   
H  0.271333   0.765285 -0.270901  -0.0340321  0.450951   0.0301412 
H  0.293501   3.26047  -0.433768  -0.302948  -0.247504  -0.243379  
36
Energy=-231.754237058 Properties=species:S:1:pos:R:3:forces:R:3
C  3.42416     3.06239   -0.0614165  0.671872  -0.763034   -0.40067  
N  3.11947     2.0715     0.927291   0.110144   0.51733     0.809736 
C  3.81906     2.06994    2.20069    0.10312   -0.96466    -0.977797 
C  2.06492     1.23594    0.710388  -1.32149   -0.958209    0.315282 
C  1.97014     0.51784   -0.509562  -0.0379109  0.137816    1.28426  
C  0.923183   -0.316063  -0.771748  -0.760933  -0.882736    0.0200221
C -0.141743   -0.514455   0.141878  -0.758469   3.98508    -1.27259  
C -1.573      -0.770712  -0.364327   1.3047    -2.11727     1.14017  
C -2.78881    -0.224465  -0.495384   2.03341    1.72807     0.57015  
C -4.08963    -0.848725  -0.63356    0.692457  -0.656938   -0.381272 
C -5.05938    -0.792501   0.357443  -0.0886675 -0.057577   -1.07948  
C -6.28347    -1.36393    0.108654  -0.350308  -0.745662   -0.513249 
C -6.47993    -2.11277   -1.07601    0.96774    1.06226     1.13769  
N -7.6896     -2.79515   -1.29475   -1.54609    0.472832   -0.213094 
O -8.68886    -2.11224   -1.44821    0.205916  -0.00392685  0.160552 
O -7.68703    -3.99512   -1.32971    0.298751  -0.7632     -0.0652647
C -5.49555    -2.14043   -2.04777   -0.777604  -0.891111   -0.74672  
C -4.30793    -1.51143   -1.82945    0.494396   0.401742   -0.438082 
C -0.00975356  0.202354   1.33484   -0.77934   -0.335462    0.63839  
C  1.05373     1.00875    1.68437    0.734231  -0.0540821  -0.733792 
H  2.87494     2.78156   -0.958097  -0.270204   0.49862     0.0219445
H  4.46589     2.88304   -0.317272   0.534316   0.657825   -0.143884 
H  3.25094     4.1086     0.226692  -0.0482082 -0.348164    0.0723111
H  3.54185     2.83219    2.88573   -0.152588   1.09038     0.395919 
H  3.58155     1.13112    2.68863    0.0244013 -0.285884    0.0720961
H  4.90449     2.06921    2.00507   -0.298093   0.252479    0.101977 
H  2.7794      0.605369  -1.19053    0.382074   0.0284106  -0.535683 
H  0.922022   -0.918211  -1.66828   -0.0412818  0.198394   -0.294484 
H -1.39059    -1.83985   -0.344277  -1.64869   -0.879002   -0.51345  
H -2.88484     0.87599   -0.573628   0.29928   -0.374564    0.475097 
H -4.88894    -0.230616   1.23261    0.167725   0.365924    0.793456 
H -7.05448    -1.27887    0.857027  -0.189923  -0.162558   -0.10423  
H -5.70091    -2.66927   -2.98383    0.12978    0.159823    0.352263 
H -3.54577    -1.42762   -2.60826   -0.298808  -0.279468    0.303885 
H -0.842066    0.0610631  2.02568    0.202008   0.317262    0.0767272
H  1.07216     1.55174    2.63115    0.0122915 -0.350747   -0.328177 
36
Energy=-233.761906776 Properties=species:S:1:pos:R:3:forces:R:3
C -4.1785    -1.68341   -0.650726  -0.281457   -0.590253    -0.250876  
N -3.68741   -0.364579  -0.433386  -0.580331    0.80358     -0.00383994
C -4.60199    0.760793  -0.504023   0.139012   -0.501558     0.0985241 
C -2.34497   -0.136159  -0.269617   1.02348     0.0346281    0.278286  
C -1.40142   -0.693403  -1.15491    0.422466    0.170566    -0.0426148 
C -0.0379396 -0.537768  -0.969007  -0.649986    0.527983     0.169856  
C  0.453897   0.248169   0.0851063  0.0577877  -0.165573    -0.317726  
C  1.8446     0.476751   0.348954   0.0664691  -0.204756    -0.202578  
C  2.87986   -0.0988802 -0.287574  -0.00314786 -0.191437    -0.193009  
C  4.26849    0.0571215  0.0406425  0.700365    0.304839    -0.275712  
C  4.70377    0.631613   1.24844   -0.47977    -0.0846462   -0.0415566 
C  6.03096    0.782474   1.52313    0.79059     0.160073     0.0647947 
C  7.00606    0.41621    0.57469   -0.159954   -4.99347e-05  0.395803  
N  8.40076    0.556439   0.903687  -0.698649    0.215589     0.657183  
O  8.64336    1.07364    1.98716    0.249087   -0.176643    -0.474696  
O  9.22689    0.140425   0.122977   0.137976    0.0211256   -0.105044  
C  6.61688   -0.13756   -0.636776  -0.347464   -0.462773    -0.235465  
C  5.26539   -0.33056   -0.88591   -0.0027689   0.300225     0.500617  
C -0.47021    0.843508   0.93425   -0.663949    0.0773799    0.403926  
C -1.82689    0.632786   0.798771  -0.322349   -0.0354623   -0.0957454 
H -4.55746   -2.10802    0.290818  -0.396086    0.148084    -0.0897484 
H -3.33824   -2.31346   -0.900655   0.215026   -0.27763     -0.31688   
H -4.95035   -1.78393   -1.4519     0.494532    0.325689     0.568131  
H -5.52083    0.595701   0.0673244  0.191692   -0.041803     0.0445027 
H -4.08715    1.63999   -0.161537   0.0878958   0.341697     0.373364  
H -4.86995    0.962508  -1.53849   -0.21932    -0.12285     -0.34756   
H -1.73597   -1.16919   -2.06758   -0.0897464  -0.201306     0.192963  
H  0.64842   -0.905326  -1.70156    0.112634   -0.289371    -0.210423  
H  2.02187    1.17617    1.13991    0.166987    0.179582     0.341086  
H  2.67141   -0.730298  -1.14224    0.0777834  -0.0651073    0.0465386 
H  3.96872    0.94004    1.98167    0.129595   -0.0852995   -0.0451044 
H  6.35501    1.18935    2.47934   -0.0157954  -0.0747407   -0.291122  
H  7.37441   -0.484914  -1.3401    -0.251349    0.251808     0.175861  
H  4.93501   -0.756567  -1.81149    0.0526596  -0.169815    -0.291916  
H -0.117602   1.45347    1.76017   -0.0499407  -0.0882187   -0.0963412 
H -2.4976     1.04161    1.55585    0.0960255  -0.0335561   -0.383482  
36
Energy=-233.320803644 Properties=species:S:1:pos:R:3:forces:R:3
C -3.62202  -0.264315 -2.92536  -0.45713    -0.443752   -0.0939528
N -2.60027   0.720423 -3.04429  -0.350045    0.21048    -0.675188 
C -2.71634   1.74794  -4.06357   0.13057    -0.191631    0.29014  
C -1.45419   0.624649 -2.29697   0.953797   -0.00936002  0.758686 
C -0.743474 -0.588684 -2.2118    0.332269    0.113394   -0.0570303
C  0.37449  -0.73052  -1.40688  -0.16201     0.752234   -0.133654 
C  0.882756  0.365034 -0.691211 -0.853927   -0.650495   -0.0627709
C  1.97655   0.300157  0.239691  1.15935    -0.727455    0.352709 
C  2.28449  -0.676586  1.11114  -1.1431     -0.244808   -1.05947  
C  3.37992  -0.770331  2.03879   1.80093     0.879877    0.523996 
C  3.21546  -0.632889  3.42888  -0.642548   -0.251829   -0.643303 
C  4.28797  -0.619244  4.27101   0.860534    0.0601499   0.444017 
C  5.60011  -0.68632   3.76278  -0.879979   -0.136189    0.608108 
N  6.69291  -0.713595  4.70044   0.532184    0.0841068  -1.01476  
O  7.75721  -1.10491   4.23741  -0.260721    0.120346    0.515158 
O  6.52057  -0.323384  5.83318  -0.090449   -0.157196   -0.0373384
C  5.80549  -0.804361  2.39542   0.00294092 -0.454915   -0.234595 
C  4.70524  -0.865417  1.55188  -0.446656    0.290796    0.546445 
C  0.218082  1.5791   -0.80825  -0.369701    0.407149   -0.0950439
C -0.938057  1.70923  -1.54969  -0.312129   -0.0628054  -0.361341 
H -4.54767   0.202042 -2.55643  -0.0936031   0.0427877  -0.395336 
H -3.34197  -0.946149 -2.13659   0.189832   -0.404069    0.116797 
H -3.83512  -0.855523 -3.84883   0.166866    0.47646     0.425339 
H -3.64056   1.67432  -4.64525   0.172513   -0.109397    0.402668 
H -2.64159   2.70339  -3.57687  -0.286706    0.723217    0.0795852
H -1.87264   1.70105  -4.7481    0.155605   -0.199003   -0.288639 
H -1.00214  -1.41045  -2.86683  -0.255908    0.00773138  0.174283 
H  0.936814 -1.63951  -1.42568   0.0677555  -0.403478    0.120674 
H  2.62094   1.14855   0.133754  0.366079    0.483442    0.454469 
H  1.66377  -1.56368   1.12993  -0.417308    0.0190161   0.0597778
H  2.21525  -0.557708  3.83749   0.0505346  -0.00471885 -0.0721484
H  4.14453  -0.555138  5.34814   0.105371    0.0428144  -0.264538 
H  6.81819  -0.92673   2.00989  -0.326396    0.182789    0.123157 
H  4.83256  -0.957374  0.49232   0.154587   -0.0305205  -0.268172 
H  0.587069  2.44209  -0.26269  -0.048067   -0.12485    -0.0347649
H -1.47302   2.65959  -1.52146   0.19467    -0.290321   -0.20396  
36
Energy=-233.327285409 Properties=species:S:1:pos:R:3:forces:R:3
C -4.42273    0.1465    0.56472    -0.733982   -0.464335  -0.596452 
N -3.5918     1.16915   0.0208327   0.479921    0.833831   0.406112 
C -4.12089    2.37226  -0.596935   -0.402657   -0.342055   0.884154 
C -2.23447    0.972857  0.00360035  1.43974    -0.176613   0.206472 
C -1.68042   -0.216997 -0.508095    0.334919    0.082425  -0.106307 
C -0.319316  -0.469568 -0.470118   -0.28499     0.831295  -0.0806985
C  0.572333   0.494791  0.025592   -0.441656   -0.240715  -0.272232 
C  1.99617    0.335797  0.0843372   0.706851   -0.861301  -0.165584 
C  2.68671   -0.760749 -0.274858   -1.28163     0.11549   -0.161418 
C  4.09376   -1.02428  -0.148086    1.9579      0.648353  -0.0247383
C  4.67464   -1.41103   1.0731     -0.806483    0.0757165 -0.249935 
C  6.02279   -1.57605   1.19527     1.04438    -0.0559167 -0.064925 
C  6.87975   -1.30729   0.109964   -0.36077    -0.214083   0.35332  
N  8.29605   -1.5195    0.258784   -0.377504   -0.323458   0.69897  
O  8.65594   -1.98589   1.33266     0.145518    0.279328  -0.590241 
O  9.02324   -1.25843  -0.672946    0.0501156   0.0396989  0.0155075
C  6.34722   -0.905987 -1.10706    -0.253906   -0.244508  -0.338925 
C  4.97033   -0.787598 -1.23354    -0.174895   -0.136085   0.693909 
C  0.0400188  1.69224   0.486239   -0.418127    0.367405   0.333099 
C -1.32009    1.92102   0.519369   -0.374609   -0.0622979 -0.0696148
H -4.33582   -0.764488 -0.0459883   0.111364   -0.177666   0.374411 
H -5.43759    0.475122  0.398752   -0.520213    0.064552   0.269846 
H -4.3022    -0.106733  1.64597     0.317551    0.407749  -0.739536 
H -3.46512    3.24238  -0.492979   -0.0120811  -0.390339  -0.0355584
H -4.33096    2.16854  -1.63121     0.103568    0.0796372 -0.817283 
H -5.08111    2.60721  -0.143731   -0.0903589   0.195846   0.228797 
H -2.3094    -0.916125 -1.04371    -0.0826673  -0.0464675  0.294218 
H  0.0766645 -1.34552  -0.937808   -0.00811304 -0.396643  -0.0267051
H  2.51033    1.19263   0.46865     0.381225    0.203678   0.253781 
H  2.15019   -1.57539  -0.745049   -0.145144   -0.111879   0.0257569
H  4.03439   -1.60115   1.92573     0.0107421   0.0373811 -0.0951458
H  6.45535   -1.91686   2.13422    -0.0460602   0.140903  -0.258026 
H  7.00564   -0.766426 -1.96507    -0.201889    0.101708   0.324413 
H  4.53042   -0.480713 -2.16069    -0.0110884   0.0717212 -0.314404 
H  0.706246   2.45428   0.878643   -0.0725853  -0.093754  -0.0430518
H -1.68494    2.83673   0.986842    0.0176114  -0.238601  -0.311987 
36
Energy=-232.592241041 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8339    1.43947    0.879709   0.558158   -0.634362   0.384334  
N  5.57633   2.10646    0.829062   0.0801284   1.46865   -0.715428  
C  5.50804   3.53189    1.09626    0.166408   -0.50706   -0.0815072 
C  4.42012   1.40226    0.608997  -0.985944   -0.742119  -0.397462  
C  4.12154   0.246578   1.3572    -0.236653    0.1402    -0.144608  
C  2.99755  -0.5221     1.10496   -0.849283    0.389173  -0.503594  
C  2.07047  -0.131635   0.125773  -0.329242    1.86146   -0.373539  
C  0.775038 -0.619454  -0.353407  -0.694776   -1.94663    1.11929   
C -0.483035 -0.151197  -0.274171   1.70027     1.14443    0.356155  
C -1.73117  -0.826052  -0.509889  -0.891634   -1.71144   -1.27011   
C -2.58135  -1.23776    0.532212   0.812092    0.696547  -0.00649681
C -3.70547  -1.96824    0.282414  -0.913049   -0.477435  -0.476199  
C -4.01682  -2.38026   -1.02824   -0.0579875   0.773017   0.784095  
N -5.24259  -3.10138   -1.25505    0.468215   -0.884729  -0.412487  
O -5.12     -4.11668   -1.92915   -0.32598     0.523354   0.164714  
O -6.27556  -2.70358   -0.765359   0.279131    0.0440407  0.0310118 
C -3.19346  -2.00989   -2.08213   -0.0927395   0.209647  -0.166765  
C -2.07812  -1.22613   -1.8222     0.00141571 -0.153024   0.816412  
C  2.33039   1.03422   -0.583212   1.00976     0.930897  -0.152652  
C  3.48438   1.76468   -0.388088   0.525679    0.223387   0.0703159 
H  6.86149   0.593849   0.176449   0.0117087   0.421159  -0.195509  
H  6.89513   0.972176   1.85098    0.674173   -0.255212   0.754092  
H  7.73512   2.08369    0.736468  -1.0099     -0.257922  -0.0411706 
H  6.32054   4.09094    0.621636  -0.134177   -0.164561  -0.0681623 
H  4.54939   3.89287    0.770592  -0.292704    0.26766   -0.342811  
H  5.54185   3.71584    2.16753    0.23156     0.0486372  0.398729  
H  4.71964  -0.0020215  2.22424    0.163407   -0.0975142 -0.254366  
H  2.75818  -1.34687    1.74157    0.0307959  -0.417335   0.170978  
H  0.955134 -1.62377   -0.677664  -0.640184   -0.952132  -0.212785  
H -0.628492  0.894207  -0.0321741  0.149868    0.171343   0.540907  
H -2.34737  -0.94971    1.54972    0.0355819  -0.0224544 -0.0843294 
H -4.37731  -2.244      1.09326    0.167534    0.0227738 -0.222943  
H -3.47343  -2.26992   -3.1035     0.177529   -0.0217415  0.338847  
H -1.42474  -0.924058  -2.61541    0.0764707   0.0407033 -0.298787  
H  1.63225   1.35768   -1.34905    0.140657   -0.0119685  0.13074   
H  3.68371   2.61261   -1.04494   -0.00628303 -0.11944    0.361091  
36
Energy=-233.012057536 Properties=species:S:1:pos:R:3:forces:R:3
C -0.139683  5.02899    2.27192      0.52646    0.338804     0.599279  
N -0.91783   3.83513    2.27333     -0.382925  -0.137354     0.097981  
C -2.24443   3.8237     2.86391      0.323719  -0.168265    -0.569621  
C -0.373703  2.66963    1.79721      0.56082   -1.16099     -0.752206  
C  0.885095  2.22172    2.2437      -0.265444  -0.369869     0.0862727 
C  1.48789   1.08782    1.72529     -0.736527  -0.344378    -0.278889  
C  0.824608  0.298842   0.772228     0.0888926  1.69529     -0.562235  
C  1.36686  -0.801571   0.000627273  1.036     -1.13653      0.0263329 
C  2.20851  -0.866399  -1.04613      0.225067   1.28568      1.0333    
C  2.7827   -2.04581   -1.64194     -0.866635  -1.45889     -0.702021  
C  4.09885  -2.19565   -2.11481     -0.4545     0.88738      0.519269  
C  4.50154  -3.33981   -2.73802      0.0939176 -0.966996    -0.384585  
C  3.58905  -4.3863    -2.97624      0.418658   0.470884     0.154408  
N  4.05566  -5.58957   -3.61471      0.513387   0.00204918   0.50049   
O  5.17869  -5.96218   -3.29812     -0.54061    0.182467    -0.374314  
O  3.31367  -6.16509   -4.37845     -0.0347841 -0.00142795   0.0386801 
C  2.27641  -4.2699    -2.54128     -0.203283  -0.0564211    0.286214  
C  1.89006  -3.12083   -1.86584      0.706319   0.00932405  -0.194112  
C -0.439025  0.704719   0.362422    -0.4235     0.344787    -0.083129  
C -1.01416   1.87233    0.819835    -0.175279   0.43447      0.431299  
H  0.926915  4.79718    2.13391     -0.409011   0.0342541   -0.395212  
H -0.193978  5.41431    3.27893     -0.0551007  0.751268     0.492726  
H -0.448863  5.83599    1.56417     -0.0154228 -0.729242     0.218712  
H -2.31481   4.38785    3.79918      0.242353   0.0454865   -0.205728  
H -2.92697   4.20901    2.12836     -0.753536   0.572452    -0.164758  
H -2.56334   2.80125    3.05234      0.234205  -0.134569     0.124563  
H  1.35941   2.70514    3.08787      0.0340663  0.19724     -0.210835  
H  2.40573   0.730843   2.14117      0.467035   0.0237621   -0.00543518
H  1.03143  -1.69987    0.476829    -0.0364153 -0.980012    -0.145937  
H  2.602     0.0590101 -1.44784      0.0143273  0.19954      0.0554527 
H  4.80989  -1.3933    -1.9609      -0.0670164 -0.02752     -0.0025738 
H  5.5341   -3.45953   -3.06109     -0.28884    0.000730207  0.0341953 
H  1.59031  -5.10858   -2.664        0.174946   0.330669    -0.10372   
H  0.884022 -3.00302   -1.51753     -0.263918  -0.121583     0.0420835 
H -0.973168  0.115472  -0.376503     0.105634   0.0817004    0.0501221 
H -1.96212   2.1932     0.385586     0.20694   -0.0941955    0.343934  
36
Energy=-232.752136581 Properties=species:S:1:pos:R:3:forces:R:3
C -0.368742    2.28823   -5.18167  -0.244354   0.325321   -0.628861 
N  0.252982    1.09925   -4.70373   0.200848  -0.616367   -0.389201 
C  0.598877    0.0170911 -5.60786  -0.233172   0.649282   -0.0769451
C  0.415416    0.914276  -3.35445   0.256602  -0.0265828   1.3551   
C -0.646776    1.14412   -2.45809   0.229848  -0.208522    0.154806 
C -0.487751    1.03484   -1.08673   0.762928  -0.526335    0.454716 
C  0.737196    0.619934  -0.540735  1.55272   -1.2123     -0.824011 
C  1.27007     0.339154   0.797436 -2.00821    0.330183    1.51168  
C  1.83548    -0.726982   1.3907   -0.38768    0.398774   -2.05023  
C  2.02898    -0.978269   2.79209   0.683804   0.80451     1.90751  
C  0.95981    -1.30455    3.64573   0.0225375  0.102895   -0.935741 
C  1.14773    -1.46441    4.98692   0.316405  -0.00120521  0.968329 
C  2.41471    -1.25042    5.56438  -0.993245  -0.395426   -0.268348 
N  2.56548    -1.47729    6.97858   1.02257    0.433972   -0.246946 
O  3.72221    -1.61896    7.35562  -0.576963  -0.0631983   0.168654 
O  1.58908    -1.47112    7.6939    0.0224576 -0.145973   -0.137076 
C  3.49183    -0.909433   4.75858   0.285939  -0.35113    -0.234217 
C  3.29913    -0.796331   3.38894  -0.749388  -0.124645    0.0278772
C  1.77644     0.342134  -1.41951   0.284945   0.106593   -1.4913   
C  1.64714     0.519619  -2.78153  -0.0763608  0.114387   -0.624535 
H -0.00204666  2.50094   -6.1969   -0.340825  -0.246726    0.0745817
H -0.00656997  3.1189    -4.5949   -0.0973613  0.358272    0.434709 
H -1.4856      2.30286   -5.16913   0.558371  -0.182655   -0.0987504
H  1.62027     0.0957607 -5.99327   0.0292947 -0.0369449   0.0520971
H  0.447477   -0.920277  -5.1041    0.231343  -0.455688    0.304006 
H -0.0887809   0.0113526 -6.45031  -0.0470301  0.180273   -0.178631 
H -1.64625     1.30802   -2.83947   0.163508   0.27213    -0.0382269
H -1.3321      1.13789   -0.439208 -0.331119   0.219646    0.234514 
H  0.95744     1.17791    1.38478  -0.0967727  0.222335    1.23053  
H  2.22438    -1.51889    0.762828 -0.163903  -0.22989    -0.226599 
H -0.0268352  -1.45169    3.22392   0.0981471  0.0235244  -0.0242333
H  0.320274   -1.75867    5.63005   0.238576   0.119569   -0.099349 
H  4.48549    -0.813063   5.19735  -0.362913   0.120559   -0.118129 
H  4.11178    -0.535372   2.74177   0.309288   0.0723065  -0.0666504
H  2.73595     0.0230886 -1.02443  -0.162897   0.0680588  -0.146406 
H  2.52714     0.385084  -3.41213  -0.397936  -0.0990075   0.0252622
36
Energy=-233.229264154 Properties=species:S:1:pos:R:3:forces:R:3
C  3.97584  -0.737529   4.83713    0.137292   -0.0465648  0.676565  
N  4.51541  -0.25618    3.6101     0.550001    0.459197  -0.256782  
C  5.88895   0.208121   3.52302   -0.220239   -0.721526  -0.0282014 
C  3.69154  -0.072021   2.52914   -0.908912    0.0414103 -1.06561   
C  2.46209   0.602933   2.66125    0.0183817   0.177208  -0.264007  
C  1.58037   0.737945   1.60192    0.724892   -0.172752  -0.254889  
C  1.91778   0.25828    0.326446  -0.230553   -0.228655   1.00374   
C  1.03962   0.271387  -0.81143   -0.920668    0.31945   -0.52134   
C -0.29204   0.08767   -0.846193   0.762351    0.0340655  1.17057   
C -1.15423   0.0818136 -1.99474   -0.671177    0.606598  -1.56077   
C -0.929742 -0.772578  -3.08923    0.44205     0.165386   0.760772  
C -1.72188  -0.725903  -4.19828   -0.891039    0.207035  -0.854257  
C -2.75746   0.223605  -4.30082    0.371218   -0.894722   0.548951  
N -3.60848   0.205415  -5.46239    0.26946     0.804738  -0.6717    
O -3.481     1.1702    -6.20617   -0.321786   -0.526806   0.352123  
O -4.35105  -0.732112  -5.64867    0.251115    0.125128   0.164481  
C -2.99982   1.09682   -3.24986   -0.167153   -0.11081    0.164523  
C -2.21802   1.00833   -2.1067     0.567666   -0.584806  -0.142925  
C  3.15007  -0.36444    0.174346   0.484553   -0.235623   0.0579025 
C  4.00129  -0.567576   1.24088    0.240424    0.0693147  0.434703  
H  4.7254   -1.3681     5.33809    0.00113306  0.397372   0.0819553 
H  3.17183  -1.42082    4.60874   -0.507424   -0.0430483 -0.0920024 
H  3.59486   0.0373282  5.54579    0.333533   -0.290094  -0.347247  
H  6.01324   1.15243    2.98377   -0.282083   -0.117206   0.166706  
H  6.27788   0.280211   4.52246    0.147505    0.343222   0.436051  
H  6.48863  -0.553082   3.02949    0.308364   -0.113538  -0.327509  
H  2.23244   1.12704    3.57986   -0.00719417 -0.310863   0.101399  
H  0.693109  1.32359    1.7142    -0.40019     0.0549265  0.120414  
H  1.57188   0.515859  -1.70762    0.0251211  -0.202722  -0.699135  
H -0.814492 -0.0673835  0.0895378  0.0250228   0.0232107  0.201846  
H -0.124352 -1.49497   -3.03882   -0.0548245   0.0836579  0.0389311 
H -1.56378  -1.42156   -5.02044   -0.0425393   0.191745   0.17989   
H -3.8455    1.78332   -3.30202    0.380585   -0.109053   0.00909459
H -2.38219   1.66824   -1.27912   -0.176865    0.21744    0.172725  
H  3.43514  -0.748378  -0.80026   -0.060664    0.0309751  0.115213  
H  4.90792  -1.15317    1.08198   -0.177358    0.356707   0.127815  
36
Energy=-232.655409804 Properties=species:S:1:pos:R:3:forces:R:3
C  5.29665    3.90232    1.47107    0.666022   0.172073    0.851187 
N  3.87535    3.83986    1.56115   -0.510016   0.367224   -0.525973 
C  3.09299    4.94602    2.08291    0.548555  -0.243567   -0.236801 
C  3.24687    2.67163    1.21272   -0.596871  -1.05983    -0.516708 
C  3.67261    1.43515    1.73656   -0.389779  -0.168027   -0.0920916
C  3.10219    0.235565   1.34483   -0.825249  -0.0787586  -0.335825 
C  2.02027    0.217738   0.450466  -1.72956    1.19456    -1.46407  
C  1.18274   -0.790091  -0.220464   1.64459   -1.67037     1.77329  
C -0.0380726 -0.856581  -0.78035    0.421068   0.909705    0.322937 
C -0.744063  -2.05245   -1.14348   -0.17288   -0.706326   -0.847833 
C -0.411186  -3.31532   -0.621306   0.299002   0.590359    0.157432 
C -1.08465   -4.43865   -1.00106   -0.685283  -0.755593   -0.408306 
C -2.1006    -4.37138   -1.97462    0.258177   0.282089    0.964303 
N -2.82767   -5.56858   -2.30909    0.368012  -0.368467   -0.919594 
O -2.59457   -6.01488   -3.42566   -0.370709   0.1609      0.566891 
O -3.57606   -6.06359   -1.49671    0.221402   0.193598   -0.0510881
C -2.4467    -3.14655   -2.52758   -0.16356    0.18464     0.131937 
C -1.78719   -2.0034    -2.09851    0.500612  -0.314618    0.406586 
C  1.56022    1.43593   -0.0330774  0.497123   1.90793     0.107118 
C  2.17067    2.62868    0.295619   0.104222   0.386685    0.111564 
H  5.74318    3.22849    2.21738    0.228577  -0.182208   -0.328048 
H  5.56908    4.88867    1.81513    0.300062   0.468379   -0.137533 
H  5.76712    3.73034    0.472655  -0.73983   -0.0464357   0.556931 
H  3.40107    5.91278    1.6725    -0.0563375 -0.163624   -0.086443 
H  2.0549     4.75399    1.88082   -0.394654   0.0622942  -0.295029 
H  3.1777     4.98779    3.16628    0.224559   0.089669    0.362228 
H  4.39119    1.41271    2.54553    0.141995   0.0340056  -0.259269 
H  3.39354   -0.676909   1.81951    0.291916  -0.372271    0.10165  
H  1.7547    -1.68271   -0.0710829 -0.266332  -1.32268    -0.244065 
H -0.553207   0.0696315 -1.00251   -0.247492  -0.0566284   0.0722819
H  0.382022  -3.39113    0.11226   -0.12149    0.00876097 -0.0647877
H -0.845281  -5.40343   -0.557462  -0.0575045  0.223258   -0.138013 
H -3.27994   -3.08642   -3.22849    0.37352    0.0147015   0.122626 
H -2.03329   -1.04406   -2.50648   -0.214844   0.20386    -0.176142 
H  0.727323   1.45139   -0.72919    0.349642   0.189444    0.181017 
H  1.83137    3.54217   -0.194868   0.103333  -0.134733    0.337642 
36
Energy=-232.834766988 Properties=species:S:1:pos:R:3:forces:R:3
C  6.51147     0.316612 -1.82259    0.869544  -0.176233   -0.803648   
N  5.98819    -0.581977 -0.847706  -0.535747  -0.256077   -0.0491867  
C  6.83426    -1.54831  -0.170322  -0.345148   0.39746    -0.132866   
C  4.63129    -0.603225 -0.648897  -1.41397    0.00583023  0.387237   
C  3.74038    -0.688672 -1.7368    -0.127561  -0.355364    0.236216   
C  2.36682    -0.638619 -1.56746   -0.0160259 -0.25248     0.853993   
C  1.80799    -0.56776  -0.281602   1.24669    1.38274    -0.125591   
C  0.424858   -0.323958  0.0818731 -1.57061   -0.00292719 -0.607161   
C -0.339222    0.780774  0.145415   1.89333   -0.867422   -1.22143    
C -1.75308     0.816312  0.412631  -1.5823     0.133597    1.4475     
C -2.7879      0.918352 -0.534486   1.1891    -0.081997   -0.146005   
C -4.09501     0.982859 -0.151148  -0.922181   0.0183541   0.53626    
C -4.44201     1.00584   1.21398    0.104541  -0.517004   -1.00412    
N -5.83749     1.01858   1.56975    0.277561   0.779924    0.73198    
O -6.09257     1.61199   2.61045   -0.16499   -0.444659   -0.37119    
O -6.65108     0.498344  0.840016   0.220405   0.0332917   0.000508823
C -3.44902     0.925274  2.18002    0.0867333 -0.227963    0.181051   
C -2.12569     0.811772  1.77782   -0.333234   0.162478   -0.718272   
C  2.67763    -0.533847  0.800994   0.539114   0.126852    0.240986   
C  4.04712    -0.50915   0.636032   0.565393  -0.194962   -0.2208     
H  7.0631     -0.26636  -2.57509   -0.19732    0.144331   -0.426284   
H  7.27709     0.898127 -1.33151    0.336976   0.697461    0.201505   
H  5.80155     1.01571  -2.32758    0.290176  -0.914264    0.70892    
H  7.76784    -1.75775  -0.701857  -0.262531   0.280074   -0.00878343 
H  7.02856    -1.17242   0.817759   0.618241   0.146964    0.650949   
H  6.3003     -2.48489  -0.0277204 -0.149663  -0.142858   -0.242582   
H  4.11995    -0.905468 -2.72685    0.106757   0.295998    0.0474344  
H  1.71779    -0.785775 -2.40408   -0.225209   0.201508   -0.368215   
H -0.00944539 -1.28804   0.249672  -0.884313  -0.387913    0.408458   
H  0.107561    1.7311   -0.118873   0.0648453  0.114067    0.0213972  
H -2.54015     0.924452 -1.58882    0.0284874 -0.00523702  0.0793086  
H -4.88847     1.01864  -0.895482   0.167521   0.0197975   0.227837   
H -3.7238      0.872438  3.234      0.0904137  0.153744   -0.337105   
H -1.3378      0.746894  2.50056    0.104474  -0.0721244   0.28339    
H  2.27283    -0.475089  1.80659    0.0239499  0.0418159  -0.136806   
H  4.67748    -0.378034  1.51672   -0.0934559 -0.236802   -0.324888   
36
Energy=-232.722821879 Properties=species:S:1:pos:R:3:forces:R:3
C -4.33338   -1.25693   -0.0209373 -1.12907     0.0832305 -0.334666  
N -3.62904   -0.309049   0.777323   0.829458    0.280841   0.309747  
C -4.27121    0.441417   1.84146   -0.123449   -0.675045  -0.570807  
C -2.32438   -0.034252   0.455616   1.43382     0.191762  -0.202436  
C -1.9514     0.261347  -0.870303   0.203088    0.342583   0.213091  
C -0.631369   0.470526  -1.2331     0.500381    0.404112   0.734369  
C  0.385308   0.461104  -0.265091  -0.242844   -1.82442    1.11078   
C  1.84241    0.455493  -0.381309   0.707587    0.824982  -1.41811   
C  2.84919   -0.396424  -0.118782  -2.16401    -0.34271   -0.479098  
C  4.24441   -0.191741  -0.4104     1.61277     1.00355    0.611915  
C  5.03586   -0.922582  -1.3147    -1.18762    -0.0683287  0.298195  
C  6.36719   -0.665049  -1.4592     1.18796     0.292177   0.218727  
C  7.00052    0.307746  -0.66103   -0.593198   -0.055887  -0.462931  
N  8.39711    0.592223  -0.865712   0.379268   -0.883305   0.0163015 
O  9.14364   -0.376815  -0.80306   -0.272544    0.607969  -0.146638  
O  8.73954    1.72886   -1.10208   -0.144457   -0.0786484  0.202434  
C  6.25809    1.03814    0.25609   -0.188242    0.404802  -0.211556  
C  4.89481    0.800744   0.360679   0.178019   -0.543599  -0.496514  
C  0.0211332  0.22033    1.05356   -0.784528   -0.444799   0.59998   
C -1.28128   -0.0615256  1.41078   -0.603695    0.110907   0.101972  
H -5.17517   -0.745758  -0.51135    0.0299665  -0.0948188 -0.464832  
H -4.80887   -1.94471    0.66196   -0.158312   -0.706919   0.262858  
H -3.75406   -1.84494   -0.773524  -0.127587    0.872336   0.82597   
H -4.57226   -0.190956   2.68255    0.0666681  -0.0137677  0.00711455
H -3.60572    1.22152    2.16382    0.398895    0.08869    0.267484  
H -5.1532     0.94876    1.45764   -0.369594   -0.0432044 -0.149167  
H -2.71472    0.437455  -1.61703   -0.0126177  -0.325379   0.0451932 
H -0.390606   0.770761  -2.23045    0.0872478  -0.149361  -0.473617  
H  2.04529    1.40326   -0.836068   1.11069     0.584832  -0.427243  
H  2.60419   -1.38243    0.255861  -0.0830393  -0.138619   0.0415328 
H  4.57189   -1.69006   -1.92195   -0.00228578  0.0794664  0.0335337 
H  6.95919   -1.20897   -2.19308   -0.117322    0.12174    0.227921  
H  6.73548    1.83838    0.822569  -0.145056   -0.343973  -0.0778063 
H  4.29585    1.34946    1.05888   -0.0494881   0.224682   0.19864   
H  0.787517   0.203476   1.82227   -0.109633   -0.0453548 -0.123947  
H -1.49065   -0.344066   2.4435    -0.117214    0.259474  -0.288391  
36
Energy=-232.918288821 Properties=species:S:1:pos:R:3:forces:R:3
C -6.40995  -1.86616    1.03449   -0.653689    0.193138    1.27132  
N -5.14432  -2.42977    1.42968   -2.72761    -1.52096     1.67462  
C -5.14177  -3.71733    2.10053    0.375511    0.0579593   0.0464839
C -3.98985  -1.86125    1.00303    1.82719     0.193354   -1.26948  
C -3.27798  -0.916004   1.75046    0.24377    -0.757477   -0.407475 
C -2.13576  -0.35108    1.22388    0.393188   -0.00116569  0.286578 
C -1.64579  -0.679402  -0.0557058  0.137807    0.755991    1.0499   
C -0.461175 -0.0489995 -0.608386  -0.248524   -0.359599   -0.0982887
C  0.219645  0.956999  -0.0320976 -1.27416    -0.431082    0.271554 
C  1.29906   1.672     -0.58197    0.981565    0.507826   -0.496874 
C  2.25571   1.10737   -1.4366     0.0799214  -0.23115     0.105615 
C  3.28823   1.85048   -1.92787    1.18972     0.96408    -0.298323 
C  3.40762   3.21802   -1.5953    -0.4976     -0.9135     -0.312193 
N  4.44688   4.01209   -2.19161    0.00506963  0.275927    1.23016  
O  5.14421   3.53375   -3.04844    0.0609105  -0.499993   -0.600837 
O  4.6246    5.12154   -1.72188   -0.235531    0.160916   -0.0636741
C  2.47156   3.7606    -0.722731   0.302229    1.21179    -0.0865683
C  1.43125   3.01671   -0.22259    0.390908    0.00937454 -0.311953 
C -2.36414  -1.62512   -0.761611   0.477864   -0.100484   -0.181341 
C -3.44645  -2.26222   -0.245776  -1.11776     1.31653     1.09405  
H -6.45266  -1.69268   -0.010486  -0.250357   -0.121671   -1.23956  
H -6.44394  -0.889407   1.50426   -0.382918    0.646988    0.155584 
H -7.34681  -2.40329    1.39236    1.50932     0.212526   -0.474432 
H -6.10336  -4.04583    2.56528    0.780964    0.740212   -0.471643 
H -4.81059  -4.46928    1.40746   -0.147716   -0.886468   -0.630423 
H -4.3392   -3.7059     2.83376   -0.103757    0.093854    0.616071 
H -3.53524  -0.740269   2.77623   -0.334707    0.287751    0.118666 
H -1.58109   0.307272   1.88925   -0.0537978  -0.00545828 -0.356477 
H -0.187136 -0.45025   -1.58471    0.205967    0.210512    0.243375 
H -0.153577  1.42618    0.871339  -0.142718   -0.302185    0.0505196
H  2.2222    0.056294  -1.65757   -0.137611   -0.168589   -0.0581783
H  4.12164   1.47002   -2.52891   -0.62116    -0.191264    0.0854543
H  2.58194   4.82213   -0.474407  -0.11531    -0.40208    -0.03351  
H  0.688902  3.48035    0.39896   -0.0387389   0.0581324   0.206859 
H -2.06511  -1.92792   -1.72915    0.512793   -0.0688903  -0.895732 
H -4.03791  -2.83534   -0.906962  -0.391024   -0.934844   -0.219856 
36
Energy=-232.033322244 Properties=species:S:1:pos:R:3:forces:R:3
C -6.41332    1.49887    1.9453    -1.14602    -1.62104   -0.764504 
N -5.48649    0.443409   2.2768    -1.17662    -0.0710895  0.668354 
C -5.84133   -0.72495    3.06669   -0.759709    0.666008  -0.0606621
C -4.27769    0.456401   1.66307    2.12356    -0.606732  -1.61041  
C -3.15089    1.089      2.20072   -0.31534    -0.916254  -0.466301 
C -1.96927    1.09545    1.49021    1.01292    -0.192724  -0.385492 
C -1.84073    0.49194    0.223539  -0.525557   -0.0928284  0.593849 
C -0.692343   0.458993  -0.685876   1.73        0.326721   0.667435 
C  0.188301  -0.551918  -0.78678   -2.20991    -0.510358   1.09537  
C  1.45747   -0.677558  -1.40225    1.50478     1.4262    -1.24271  
C  1.87561   -1.58739   -2.38294   -0.524582   -0.192424   0.625686 
C  3.1201    -1.50671   -2.93465    1.82387     0.325523  -0.294396 
C  4.01461   -0.488387  -2.53729   -1.01038    -0.838001   0.510341 
N  5.30939   -0.402982  -3.15852   -0.0730891   1.05017   -0.678851 
O  6.32197   -0.511959  -2.51662   -0.0333469  -0.289461   0.596267 
O  5.29011   -0.0942177 -4.33639   -0.150024   -0.386265  -0.0622077
C  3.60172    0.389867  -1.54221    1.36683     0.570479  -0.124892 
C  2.35086    0.31199   -0.980924   0.283691   -0.10283   -0.665231 
C -2.9675    -0.13502   -0.272456   0.148131   -0.287197   0.0909971
C -4.1246    -0.232386   0.431121  -0.435797    1.7524     1.144    
H -6.26273    2.3991     2.48457    0.574685    0.991742   0.34272  
H -7.35621    1.09231    2.29391   -0.630968    0.242078  -0.0397215
H -6.57042    1.71334    0.839123   0.632445   -0.290867   1.01736  
H -5.65412   -1.74978    2.66266   -0.0385174   0.986595  -0.196935 
H -5.36521   -0.632132   4.02593    0.725214   -0.282406   0.606969 
H -6.89148   -0.589764   3.3132    -0.343032   -0.484761  -0.206906 
H -3.16517    1.43814    3.21421   -0.141552    0.409228   0.0862589
H -1.10978    1.52407    2.00146    0.0367843   0.0365818 -0.404122 
H -0.511677   1.43318   -1.14154    0.16833    -0.328224  -0.321074 
H  0.0486422 -1.4614    -0.213226  -0.860186   -0.142202   0.211438 
H  1.2377    -2.40654   -2.66      -0.267076   -0.033355  -0.126301 
H  3.55538   -2.22332   -3.64004   -0.701523    0.155821   0.146649 
H  4.31006    1.17141   -1.24536   -0.329807   -0.257849   0.0193898
H  2.03873    1.04334   -0.259778  -0.00983127  0.0264344  0.161741 
H -2.95659   -0.611951  -1.21567    0.325448   -0.32846   -0.897538 
H -4.98345   -0.568156  -0.0837506 -0.773807   -0.710658  -0.0365774
36
Energy=-232.354456928 Properties=species:S:1:pos:R:3:forces:R:3
C  0.986561   5.03563  -1.77389    1.62381    0.583668   -0.382039 
N  1.50328    3.97122  -0.951621   1.44187    1.23199     0.595648 
C  2.74747    4.1002   -0.209468  -0.0433827  0.814693   -0.402579 
C  0.705961   2.91165  -0.669434  -1.68622   -1.49526     1.20565  
C  0.713183   1.72622  -1.41349    0.0362514  0.319322    0.919292 
C -0.162906   0.712409 -1.08832   -0.0635729 -0.823887    0.362855 
C -1.08651    0.816491 -0.0293921  0.706629  -0.147814   -0.570394 
C -2.03934   -0.205714  0.37731   -0.300106  -0.943058   -0.672736 
C -1.72738   -1.51042   0.467236   2.12552    0.278063   -0.515561 
C -2.4719    -2.70456   0.654455  -2.31584    0.226336    0.314142 
C -2.13461   -3.90104   1.30181    0.604971   0.401941   -0.37635  
C -3.04135   -4.91103   1.43376   -1.27334   -1.11117    -0.24207  
C -4.35304   -4.76568   0.930428   0.909002   0.2409     -0.321854 
N -5.31248   -5.82502   1.09702    0.0533156  0.479037    1.13616  
O -6.22684   -5.96095   0.325856  -0.0777515  0.204631   -0.723173 
O -5.20278   -6.4627    2.12873    0.290717  -0.307166   -0.0415487
C -4.66818   -3.58779   0.263168  -1.28734   -0.344742   -0.314869 
C -3.75863   -2.56832   0.124707  -0.613685  -0.760657    0.468401 
C -1.05861    1.99376   0.693074  -0.14726   -0.172667    0.196044 
C -0.157763   2.98131   0.455153   0.311206   0.187336   -2.02906  
H -0.0724836  5.08165  -1.75953   -0.999081   0.146276    0.402983 
H  1.26331    4.76726  -2.78743    0.0509789  0.21864    -0.783535 
H  1.43697    6.06635  -1.60346   -0.506218  -1.27144     0.31051  
H  2.83917    3.66359   0.814993  -0.668483   0.286437   -0.864733 
H  3.53306    3.70948  -0.830459   0.743416  -0.729258   -0.170818 
H  2.96558    5.16519  -0.199469   0.0292072  0.280833    0.593573 
H  1.48723    1.55088  -2.13417   -0.0563609  0.157634   -0.430702 
H -0.0454206 -0.214256 -1.64626   -0.400402   0.0727076   0.123778 
H -3.06203    0.155275  0.491734   0.266221  -0.146537    0.45903  
H -0.730792  -1.85554   0.215584   0.730835   0.787522    0.231143 
H -1.12751   -4.06077   1.64084    0.203997   0.114575    0.19495  
H -2.83693   -5.90496   1.84716    0.293505   0.624794    0.0983583
H -5.68955   -3.4943   -0.122492   0.383046   0.0234093   0.0673613
H -4.05134   -1.64619  -0.340447  -0.0202063 -0.00720402 -0.173301 
H -1.71853    2.15317   1.50321   -0.745843  -0.147908    0.693254 
H -0.315264   3.91181   0.92931    0.400595   0.728026    0.642188 
36
Energy=-232.112343811 Properties=species:S:1:pos:R:3:forces:R:3
C -6.95005  -0.0161055  -0.316933  -1.50918     1.17339    0.879134  
N -5.9838    0.888581    0.253682  -1.39237     0.939929  -0.0675666 
C -6.35425   1.99165     1.12487   -0.412694   -0.682442   0.0658758 
C -4.66879   0.593444    0.106374   2.46352    -0.80179    0.61421   
C -3.88035   1.1003     -0.933031  -0.0115557  -0.119279   1.08321   
C -2.561     0.713841   -1.03807    1.11816     0.0467185  0.091609  
C -1.9593   -0.188233   -0.138385  -0.753565    0.549682   0.0899744 
C -0.592488 -0.705634   -0.141117   1.27599     0.461836  -0.931841  
C  0.478498 -0.00576259  0.272193  -1.50755     2.42506   -0.682714  
C  1.87703  -0.105531    0.0236546  0.931226   -2.47485   -0.0566061 
C  2.80756   0.789034   -0.522467  -0.932806    0.201841  -0.00631199
C  4.10466   0.420288   -0.725533   1.34526    -0.895972  -0.350549  
C  4.54407  -0.875082   -0.373483  -0.662906    1.11873   -0.155728  
N  5.93406  -1.20935    -0.524564  -0.422397   -1.22006    0.268957  
O  6.594    -0.698904   -1.39241   -0.00235465  0.72643   -0.326526  
O  6.35156  -2.08717     0.209071  -0.0340119   0.0646582  0.180304  
C  3.60665  -1.76445     0.138613   1.05234    -1.01095    0.45529   
C  2.29854  -1.39988     0.342814   1.17463    -0.0237528 -0.156123  
C -2.76106  -0.659371    0.88333    0.185753    0.0817449  0.111053  
C -4.03954  -0.240995    1.06727   -1.05398     0.258809  -1.84972   
H -6.5181   -0.760906   -0.935475   0.668333   -0.650834  -0.119257  
H -7.55029   0.607733   -0.96993   -0.65566     0.0177004 -0.453235  
H -7.68713  -0.4787      0.415885   0.997256    0.266933  -0.398764  
H -6.011     3.02408     0.87028    0.0480603  -0.994929  -0.170348  
H -7.42761   1.98134     1.18174   -0.639893    0.333084  -0.264105  
H -6.06418   1.72391     2.13781    0.544287    0.350274   0.416943  
H -4.25539   1.8898     -1.55377   -0.232227   -0.100544  -0.365249  
H -1.98027   1.21158    -1.8119     0.15386    -0.390402   0.08229   
H -0.496362 -1.65447    -0.670059   0.265979    0.0855746  0.207749  
H  0.359714  0.9949      0.67243   -1.0508      0.24885    0.214377  
H  2.48644   1.75951    -0.853765  -0.139245    0.247818   0.0778175 
H  4.8717    1.02454    -1.22263   -0.57641     0.157025   0.331429  
H  3.96555  -2.76532     0.40346   -0.193288    0.32266   -0.0886222 
H  1.61318  -2.08917     0.79837   -0.0852687  -0.137924  -0.0889352 
H -2.38786  -1.33981     1.60094    0.629564   -0.618846   0.501744  
H -4.63473  -0.775379    1.75694   -0.586051    0.043825   0.860239  
36
Energy=-232.410836095 Properties=species:S:1:pos:R:3:forces:R:3
C -2.25645   -0.731722   5.48763   1.408      -0.178756    0.0790029 
N -2.26042   -1.70468    4.42466   0.75815    -1.83616     2.20925   
C -2.65842   -3.07915    4.68203  -0.484152    0.388704    0.343747  
C -2.0534    -1.32824    3.13878  -0.433953    0.748316   -2.25458   
C -0.793821  -1.34133    2.5287   -0.816082   -0.29843    -0.254496  
C -0.661376  -0.898471   1.2297    0.189619   -0.24696    -0.328237  
C -1.75034   -0.417924   0.475748  1.45452    -0.419614    0.248735  
C -1.56852    0.0915265 -0.871166 -0.0957478   0.274559   -0.151454  
C -0.39704    0.442662  -1.42974  -0.734679    0.545979    2.53256   
C -0.15823    1.17679   -2.61772  -0.260204   -0.0458738  -2.27208   
C -0.629265   2.45042   -2.9647   -0.344956   -0.52096     0.497486  
C -0.422126   2.96319   -4.21122   0.29433     0.283831   -2.00268   
C  0.28934    2.22243   -5.1808   -0.242378   -0.355588    1.05988   
N  0.567381   2.76125   -6.48532  -0.781765    1.04361     0.057706  
O  1.71001    2.85049   -6.85364   0.558726   -0.54838     0.0473419 
O -0.375225   3.22756   -7.09944  -0.0825651  -0.266071    0.165364  
C  0.725396   0.948288  -4.83669   0.874668    0.00540529 -1.055     
C  0.517457   0.42542   -3.58404   0.234381    0.65299    -0.211122  
C -2.98142   -0.430761   1.10262  -0.0908507  -0.133383   -0.633247  
C -3.16602   -0.933308   2.35033   1.63897     0.481708    1.23006   
H -3.21855   -0.304413   5.61281  -1.20133     0.332866    0.537395  
H -1.61648    0.065953   5.12704   0.257026    0.379712    0.03903   
H -1.81745   -1.03704    6.4918   -0.614551   -0.203117   -1.25955   
H -2.0908    -3.91472    4.20435  -0.211957    1.05672     0.0790643 
H -2.63426   -3.20207    5.74962   0.413283   -0.288013    0.591742  
H -3.72043   -3.15467    4.46228  -0.392909   -0.527837   -0.560966  
H  0.0313231 -1.82407    3.01385   0.250984    0.217136    0.323496  
H  0.324358  -1.01839    0.784998 -0.255378    0.243395   -0.0971537 
H -2.51699    0.195036  -1.39936   0.365962    0.1021     -0.206332  
H  0.511177   0.457749  -0.837673  0.00305587 -0.605078    0.305114  
H -1.22418    3.00976   -2.26619   0.00291357  0.0761825   0.249518  
H -0.827139   3.90813   -4.5902    0.127802   -0.221691    0.631731  
H  1.27315    0.387889  -5.60258  -0.215492    0.0802087   0.354487  
H  0.921155  -0.536001  -3.32898  -0.105082   -0.226251   -0.00924453
H -3.84989   -0.0869865  0.607822 -0.632293    0.407773   -0.716381  
H -4.09288   -0.746297   2.82088  -0.836069   -0.399023    0.429807  
36
Energy=-232.025190532 Properties=species:S:1:pos:R:3:forces:R:3
C -1.99846   -5.39282  -1.58741    0.259234    -0.78409   -1.28689  
N -2.28883   -4.15266  -2.26073   -1.52319     -1.32948   -1.42409  
C -3.29308   -4.07748  -3.31007   -0.0751626   -0.808818   0.19158  
C -1.80173   -2.98857  -1.76506    0.192131     2.05361    1.33035  
C -0.604017  -2.4104   -2.20107   -1.00292      0.353573   0.137207 
C -0.154887  -1.24743  -1.61211    0.355594     0.985612   0.142577 
C -0.851547  -0.605451 -0.569162  -0.0739761   -0.35284    1.02451  
C -0.419667   0.513219  0.285553   0.949055     0.511249  -1.32174  
C -1.13567    1.32848   1.0795    -1.75892     -1.19901   -2.2918   
C -0.894355   2.64974   1.54545    2.13918      0.870016   1.19175  
C -1.24969    3.89475   1.00872   -0.110081    -0.799822  -0.455764 
C -0.807237   5.05638   1.56952    0.945658     1.17596    0.837734 
C  0.0119281  5.02934   2.71985   -0.785821    -0.341254  -1.05426  
N  0.398658   6.27096   3.33272    0.751134    -0.714746   0.822394 
O  0.645919   7.23681   2.65801   -0.339343     0.239396  -0.67752  
O  0.541964   6.24097   4.54171   -0.169489    -0.0796661  0.0446067
C  0.383799   3.78939   3.22603    0.474409     0.675382   1.31825  
C -0.0562723  2.61622   2.66409   -0.0723783    0.908154   0.21748  
C -2.03629   -1.19454  -0.171608  -0.436892    -0.0226744 -0.320614 
C -2.55171   -2.29325  -0.78036    1.3943      -1.23376   -0.520985 
H -2.12543   -5.31057  -0.538122  -0.492852    -0.0275693  1.15093  
H -0.940056  -5.56283  -1.75098    0.574753    -0.399527   0.0329588
H -2.51626   -6.32494  -1.98406    0.238528     1.48292    0.352782 
H -4.02118   -3.23012  -3.33073    0.73964     -0.54404    0.532121 
H -2.7795    -4.12362  -4.25323    0.287348     0.4844    -0.894756 
H -3.80958   -5.03356  -3.27844   -0.620923     0.081701   0.128878 
H -0.116199  -2.78612  -3.07865    0.289505    -0.326798   0.0402617
H  0.732894  -0.802041 -2.05627    0.000680429  0.075546   0.399721 
H  0.615586   0.727032  0.0175213 -0.00213155   0.547912   0.492413 
H -2.1984     1.16502   1.21917   -0.281034    -0.688962  -0.187613 
H -1.82197    3.94248   0.100467  -0.227317    -0.0992993 -0.13167  
H -0.966097   6.06292   1.16674   -0.336739    -0.589038  -0.0770733
H  1.0215     3.78847   4.1171    -0.202194    -0.0865766 -0.32848  
H  0.196943   1.67574   3.11548    0.190793    -0.123288  -0.043231 
H -2.62024   -0.777329  0.604392  -0.273861     0.461564   0.718592 
H -3.36122   -2.77989  -0.307776  -0.996725    -0.355725  -0.0906031
36
Energy=-232.270062365 Properties=species:S:1:pos:R:3:forces:R:3
C -4.28836  -2.80929   -3.78745    0.0645594  -0.418373  -1.96218  
N -2.90141  -2.42221   -3.8517    -0.464854   -0.813478  -1.56791  
C -2.18323  -2.36966   -5.11329   -0.371296    0.242501   0.267739 
C -2.31924  -1.9427    -2.72512    1.01338     1.59077    1.58098  
C -1.60059  -2.74514   -1.83151    0.285495    0.933387  -0.464945 
C -1.0784   -2.18753   -0.683695   0.69532     0.221684   0.726305 
C -1.24231  -0.826749  -0.357176  -0.885239    0.532565   0.551624 
C -0.930318 -0.140395   0.907909   1.2621     -1.40796    0.118226 
C -0.936601  1.16601    1.22557    0.00163854  1.23756   -2.76642  
C -0.304902  1.95407    2.22995    0.172755   -1.61352    2.01304  
C  0.329628  3.20347    2.2019    -0.214291   -0.358492  -0.804579 
C  0.903921  3.72775    3.32215    0.751995    0.153663   1.35121  
C  0.857987  3.02447    4.5462    -0.255589    0.492338  -1.07658  
N  1.39358   3.63431    5.7326     0.049619   -1.28085    0.252739 
O  2.10454   4.60191    5.64586    0.116897    0.655332  -0.428058 
O  1.1582    3.0651     6.78316   -0.215897    0.0257587  0.0642534
C  0.253565  1.77284    4.55634   -0.0378931  -0.244995   1.4244   
C -0.324028  1.23842    3.43093    0.510116    0.708922   1.0549   
C -1.94501  -0.0598891 -1.26648    0.108849    0.15282   -0.495933 
C -2.40473  -0.553581  -2.44475   -0.658864   -1.78705    0.233758 
H -4.686    -2.79307   -2.80484   -0.122514    0.447666   0.824045 
H -4.29342  -3.84822   -4.09802   -0.463794   -0.609598  -0.211971 
H -4.98453  -2.2766    -4.51264    0.804512   -0.0806538  0.770528 
H -1.75321  -3.32204   -5.50902   -0.311262    0.443337   0.583187 
H -2.85853  -1.9587    -5.84167   -0.536008   -0.122419  -0.719879 
H -1.42021  -1.59865   -5.04113    0.45624    -0.251396   0.21384  
H -1.33525  -3.747     -2.10562   -0.272451   -0.323525   0.082483 
H -0.455865 -2.84271   -0.0778819 -0.202096    0.251874   0.249915 
H -0.477398 -0.892398   1.55495    0.0576709   0.445759   0.511289 
H -1.27013   1.90483    0.505476  -0.478943   -0.37867   -0.818056 
H  0.430754  3.73172    1.27162   -0.135747    0.117831  -0.24282  
H  1.49037   4.65216    3.36822   -0.495854   -0.223445  -0.417433 
H  0.229845  1.24131    5.51425   -0.00976039  0.131624  -0.366623 
H -0.838201  0.297681   3.48556    0.0685362  -0.120722   0.0275142
H -2.11338   0.969872  -1.09773   -0.0781793   0.789134   0.362545 
H -3.07749   0.0448839 -2.99674   -0.209153    0.460633  -0.921136 
36
Energy=-232.271572837 Properties=species:S:1:pos:R:3:forces:R:3
C -5.43466  -2.55486  -2.66991   -1.4864     0.25822   -0.377498  
N -5.41239  -2.01087  -1.33603   -2.83213   -1.21341   -0.318698  
C -6.4037   -2.4596   -0.374584   0.309333   0.123819   0.147632  
C -4.37172  -1.23502  -0.944723   1.93687    0.561974   0.980037  
C -4.38655   0.162597 -1.01779    0.224594  -0.628035   0.806518  
C -3.26819   0.876337 -0.642382   0.464013   0.686739   0.54152   
C -2.08772   0.255826 -0.187783   0.879595  -0.333811  -0.832732  
C -0.771574  0.883139  0.0163953 -1.10271    1.29088    0.712849  
C  0.449506  0.364652  0.235009  -0.500678  -2.64906   -0.0960984 
C  1.69271   0.870966  0.703397  -0.308358   2.44184    0.0544074 
C  2.98815   0.336621  0.676965  -0.625766  -0.566973  -0.00681687
C  4.05304   1.04593   1.14872    0.975022   0.97256    0.89447   
C  3.87369   2.34884   1.66374   -0.474176  -0.734186   0.0352369 
N  5.00047   3.10865   2.13667    0.215282  -0.304362  -1.2394    
O  4.83869   4.12872   2.75516   -0.530766   0.261497   0.511084  
O  6.08844   2.72355   1.74796    0.208033  -0.251651   0.230667  
C  2.58112   2.85751   1.71393    0.189015   1.2141     0.493322  
C  1.50448   2.14702   1.24297    1.16302    0.672219   0.195367  
C -2.11079  -1.12362  -0.115024  -0.164628  -0.282702   0.281727  
C -3.21796  -1.85649  -0.398658  -0.978085   0.740608  -1.50744   
H -4.48896  -2.93997  -2.95496    0.933277  -0.752016  -0.165575  
H -5.62312  -1.70659  -3.31861   -0.1472     0.275084  -0.72273   
H -6.26088  -3.30083  -2.90481    1.06949    0.778935   0.853807  
H -7.47195  -2.44744  -0.702077   0.920362   0.266699  -0.043564  
H -6.14067  -3.45568  -0.0678454 -0.206605  -1.06225    0.0759951 
H -6.27128  -1.89037   0.542099  -0.303905   0.465103  -0.0625435 
H -5.30325   0.678444 -1.22474   -0.12373    0.0770021 -0.413327  
H -3.37515   1.95908  -0.637229   0.379383  -0.0923157 -0.119323  
H -0.979808  1.94694   0.135825   0.655504   0.166977  -0.303743  
H  0.596987 -0.709511  0.241938  -0.692294  -0.516453  -0.648407  
H  3.14378  -0.673767  0.345908  -0.021558  -0.191429  -0.246863  
H  5.07909   0.673345  1.24344   -0.534345  -0.166262  -0.406697  
H  2.46145   3.8686    2.11896   -0.0281272 -0.365375  -0.117167  
H  0.527537  2.59189   1.23764    0.026359   0.0340897  0.193547  
H -1.26669  -1.66731   0.215348   0.82212   -0.230184   0.278515  
H -3.10247  -2.90244  -0.488715  -0.309814  -0.947872   0.341926  
36
Energy=-232.069182878 Properties=species:S:1:pos:R:3:forces:R:3
C  1.91414   -1.96099    -4.50124  -0.333413   -0.990646   1.06766   
N  2.12444   -1.04441    -3.40869   2.7892     -0.805467  -1.18758   
C  3.33791   -0.24643    -3.39752  -0.362491    0.0914813  0.0556021 
C  1.15826   -0.826669   -2.48287  -1.77931     0.917244   1.2887    
C  1.07077   -1.54102    -1.28248  -0.0412234   0.971145  -0.367591  
C  0.0292542 -1.28987    -0.41458  -0.550045    0.42572    0.885764  
C -0.973108  -0.33748    -0.685584  0.869826   -0.0590035 -0.430812  
C -2.13863    0.0130299   0.122851 -0.0702623  -0.60894    1.63266   
C -2.08057    0.75309     1.24383   2.03876    -1.99805   -1.05903   
C -2.99312    0.820439    2.32642  -2.39092     0.835745   0.5412    
C -3.41243   -0.203311    3.18695   0.353461   -0.0478261 -0.849213  
C -4.40831    0.00308962  4.09541  -1.66345     0.713708   1.07793   
C -5.03221    1.26603     4.19902   1.01554    -0.296255  -0.8174    
N -6.04067    1.52877     5.19035  -0.651411   -1.14133    0.307757  
O -5.74978    2.17955     6.16046   0.38611     0.588604  -0.00567828
O -7.11154    0.964695    5.05567   0.223237    0.152619  -0.31526   
C -4.6305     2.26536     3.32042  -0.665765    0.915356   0.855796  
C -3.63019    2.06276     2.40167  -0.077303   -0.230581   0.70939   
C -0.850017   0.359308   -1.87219   0.0309965   0.150198   0.156419  
C  0.203169   0.198064   -2.71373   0.698093   -2.03815   -0.219083  
H  1.86723   -1.44105    -5.42393   0.335434    0.466243  -1.13454   
H  0.919068  -2.35451    -4.32558  -0.299907   -0.31327   -0.0915216 
H  2.58655   -2.87464    -4.58736  -0.236349    1.18828    0.328053  
H  4.30432   -0.778851   -3.22108  -0.812902    0.0776209  0.0232454 
H  3.3881     0.272277   -4.33766   0.420804    0.131301  -0.89521   
H  3.20693    0.567287   -2.6886    0.15828    -0.218517   0.483881  
H  1.88109   -2.17156    -0.974134  0.00942442 -0.426644  -0.137938  
H  0.0685248 -1.81284     0.538713 -0.396668    0.0890271 -0.106535  
H -3.04198   -0.521492   -0.173053 -0.0294998   0.349936   0.194418  
H -1.13547    1.16102     1.5844    0.379206    0.193612  -0.579889  
H -2.9963    -1.18916     3.08874   0.221073   -0.125505  -0.0233775 
H -4.85265   -0.761005    4.74294   0.634229    0.0247046 -0.320538  
H -5.12759    3.23737     3.41414   0.241466   -0.302884  -0.175266  
H -3.29925    2.87279     1.77982  -0.0693829   0.0629829 -0.221015  
H -1.55944    1.09124    -2.15187  -0.810703    0.598505   0.0205237 
H  0.133628   0.633411   -3.67347   0.435877    0.659036  -0.691541  
36
Energy=-232.196986311 Properties=species:S:1:pos:R:3:forces:R:3
C  2.20015     3.30172   -2.87191   0.255418   -1.44905     0.228674 
N  0.824074    3.05194   -3.22949  -0.398164    1.34854    -0.413697 
C  0.264442    3.45231   -4.51092   1.0373      0.313409   -0.126587 
C  0.0510558   2.29449   -2.41294  -1.25058    -1.9341      1.04926  
C -0.717873    2.82777   -1.37214  -0.180191   -0.614497   -0.804002 
C -1.44117     1.98273   -0.557376 -0.57381    -0.188957    0.155919 
C -1.43791     0.583158  -0.719835  1.0378      1.58722     0.875514 
C -2.04915    -0.297116   0.272611 -0.67512    -0.68589    -0.0240205
C -1.57864    -0.805991   1.4247    1.2243      0.574805   -2.57434  
C -2.13779    -1.84601    2.20132  -1.39665    -0.51032     1.24543  
C -2.82978    -2.96799    1.72518  -0.0966237   0.490269   -0.31084  
C -3.43688    -3.83785    2.58217  -0.757469   -0.854723    1.33834  
C -3.36789    -3.63302    3.97798  -0.0762759   0.594738   -0.785572 
N -3.98679    -4.56727    4.88058   0.897836   -0.645037   -0.517661 
O -4.24074    -4.25494    6.01512  -0.170776    0.666639    0.335411 
O -4.09641    -5.70322    4.45549  -0.338008   -0.059526   -0.207854 
C -2.70573    -2.50103    4.43856  -0.0635249  -0.30064     1.26881  
C -2.09482    -1.62001    3.58043   0.0778155  -0.724229    0.0571557
C -0.679563    0.0903921 -1.76424  -0.58658    -0.382617    0.2285   
C -0.018867    0.894227  -2.63643   0.67533     1.79052     0.867461 
H  2.59228     4.16832   -3.34005   0.106106    1.05889    -0.157291 
H  2.70142     2.45724   -3.33173   1.11266    -0.410659   -0.0284482
H  2.49908     3.26626   -1.77478  -1.09751     0.27338    -1.20076  
H -0.591932    2.8868    -4.95295   0.919751    0.0649503   0.900626 
H -0.00316939  4.49023   -4.42998  -0.761245    0.78185    -0.0261836
H  1.10715     3.48128   -5.19712   0.00745223 -0.435846   -0.598221 
H -0.858223    3.88805   -1.29881   0.315958    0.256738    0.220538 
H -2.08679     2.46496    0.173678  0.163788   -0.391024    0.145488 
H -3.03908    -0.547376  -0.110436 -0.179013   -0.335636    0.603407 
H -0.545074   -0.649665   1.71269   0.0163184   0.715527   -0.0298455
H -2.94806    -3.11478    0.667271  0.139973    0.00745441 -0.219449 
H -4.06624    -4.68696    2.2932    0.505246    0.324708   -0.302737 
H -2.66484    -2.35769    5.52412  -0.0113155   0.0579026  -0.404236 
H -1.53769    -0.789136   3.9698   -0.0408095   0.217479    0.0518514
H -0.622291   -0.947595  -1.95539  -0.0965354  -1.02756     0.130171 
H  0.673387    0.440064  -3.29217   0.257166   -0.174715   -0.970817 
36
Energy=-233.769547153 Properties=species:S:1:pos:R:3:forces:R:3
C  3.07674     0.74986    5.33906   0.492501    0.286794     0.488578  
N  2.82824     1.74976    4.33475   0.393061    0.549214     1.09072   
C  3.31259     3.09203    4.54733  -0.127043   -0.0104295   -0.00477657
C  2.33993     1.39261    3.12063  -0.828885   -0.239751    -1.24131   
C  2.8873      0.309003   2.4106   -0.0619396   0.0409885    0.0107288 
C  2.39775    -0.0978434  1.19694   0.25391    -0.279108    -0.301435  
C  1.34113     0.569666   0.577561  0.177844    0.434443     0.465299  
C  0.786828    0.217639  -0.683897 -0.510005   -0.147055    -0.501453  
C  0.963653   -0.908567  -1.39869   0.276243   -0.298671    -0.029001  
C  0.33077    -1.25039   -2.65763   0.140669   -0.425191    -0.0711746 
C -0.464204   -0.378819  -3.42057   0.319159   -0.125515     0.459054  
C -1.02588    -0.767335  -4.60634  -0.0837933  -0.0132376   -0.365619  
C -0.834515   -2.06088   -5.09126   0.150539   -0.0941678    0.622481  
N -1.47832    -2.48163   -6.28385  -0.129047    0.484502     0.0342057 
O -2.19963    -1.69113   -6.8637   -0.0108446   0.140864     0.0193003 
O -1.28167    -3.61245   -6.65375   0.125989   -0.790639    -0.304808  
C -0.0683906  -2.97065   -4.34624  -0.247027    0.129032    -0.287707  
C  0.509103   -2.55202   -3.1743    0.299075   -0.158394     0.347743  
C  0.822146    1.68604    1.25323   0.00952834 -0.00531016   0.65849   
C  1.24701     2.06722    2.51497   0.395524   -0.118049    -0.178967  
H  2.27005     0.758795   6.07184  -0.186787    0.125791     0.251027  
H  4.02586     0.888877   5.91045  -0.46986     0.0150823   -0.653204  
H  3.05439    -0.218704   4.87807   0.196546   -0.49398     -0.112635  
H  2.85409     3.7348     3.81429  -0.229406    0.296941    -0.236999  
H  3.09267     3.50021    5.53862  -0.0333483  -0.314958    -0.0217122 
H  4.39072     3.14552    4.36802   0.17983    -0.0651461    0.187799  
H  3.75602    -0.198964   2.79111   0.0874552  -0.0546115    0.224941  
H  2.89271    -0.910501   0.668724 -0.131421    0.128611     0.192564  
H  0.0630316   0.92042   -1.04912  -0.214823    0.354066    -0.157259  
H  1.64903    -1.64708   -0.986206 -0.165118   -0.0327437   -0.263321  
H -0.618572    0.608332  -3.04216  -0.131593    0.405152    -0.0310535 
H -1.6123     -0.0818689 -5.20135  -0.0342806   0.000600073  0.0568148 
H  0.0382713  -3.99343   -4.69596   0.0248983   0.262638     0.013533  
H  1.11926    -3.26864   -2.62625  -0.144063    0.236002    -0.0231832 
H  0.00810125  2.23095    0.813665 -0.216033    0.0932853   -0.153351  
H  0.727509    2.8861     3.02383   0.432546   -0.31705     -0.184312  
36
Energy=-232.903416911 Properties=species:S:1:pos:R:3:forces:R:3
C  6.04532     1.886      2.69538    0.204894  -0.240082  -0.0158501
N  4.62916     2.0364     2.9019     0.679978   0.373514   1.11537  
C  4.17178     2.89027    3.97148   -0.311167  -0.298238   0.250514 
C  3.7381      1.57562    1.9888    -1.12471   -0.859867  -1.00831  
C  3.90118     1.84556    0.61821   -0.031927  -0.0667581  0.323679 
C  3.03756     1.3691    -0.333273  -0.836117  -0.0913809 -0.949789 
C  1.91877     0.611568   0.0132647 -0.528915  -0.937897   2.51607  
C  0.867177   -0.0142772 -0.74514   -0.403902   0.409646  -2.33128  
C  0.00656412 -1.03668   -0.588385   1.44363   -0.0502601  1.03348  
C -0.958378   -1.62579   -1.50664   -1.18755    0.737044  -0.767838 
C -0.671434   -2.31193   -2.69852    0.363268   0.514643   0.88815  
C -1.66087    -2.72229   -3.55005   -0.511311  -0.382425  -0.20066  
C -2.99926    -2.45556   -3.26266    0.457147   0.473518   0.542068 
N -4.01663    -2.81798   -4.1832     0.213097  -0.334527  -0.374109 
O -3.73294    -3.57736   -5.09109    0.120426   0.0188356  0.0759396
O -5.11211    -2.34101   -4.01985   -0.661977   0.240137   0.121579 
C -3.32666    -1.74945   -2.0948    -0.137873  -0.301204  -0.472037 
C -2.32145    -1.37216   -1.24077    0.214735   0.0776078  0.491933 
C  1.71709     0.381252   1.38382    1.12249    0.078221   0.883509 
C  2.61753     0.78434    2.35569    0.121927   0.45097   -0.069625 
H  6.23507     0.964969   2.14445   -0.101212  -0.151823   0.0357271
H  6.66534     1.83449    3.62251   -0.836497   0.218741  -0.467867 
H  6.37803     2.68807    2.06522    0.762546   0.694459  -0.235585 
H  4.02967     2.26445    4.83685   -0.0674529 -0.137771   0.881874 
H  4.86432     3.69222    4.24518    0.0454851 -0.17159   -0.39227  
H  3.19285     3.32316    3.74417    0.205918   0.0338907 -0.20916  
H  4.69574     2.49171    0.288589   0.238244  -0.0226459  0.0658472
H  3.18378     1.65163   -1.37405    0.0574665 -0.168432   0.111216 
H  0.782936    0.562498  -1.64592   -0.328575  -0.125767  -1.09804  
H  0.0528153  -1.57428    0.357201  -0.0470596 -0.0993702  0.0273001
H  0.355106   -2.50588   -2.92233    0.393187  -0.0927807 -0.189549 
H -1.43357    -3.27481   -4.45051    0.042467   0.0590579 -0.0138321
H -4.36369    -1.49511   -1.89569    0.215366  -0.128788  -0.0348074
H -2.60227    -0.846944  -0.328909   0.200158  -0.0618281 -0.204052 
H  0.868296   -0.196819   1.69718   -0.131988  -0.0420483  0.0690227
H  2.44648     0.48196    3.39429    0.14581    0.385199  -0.398609 
36
Energy=-232.607850995 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00172  -0.565129   0.777036 -0.248142  -0.452465   -0.411645 
N  6.09067   0.469703   0.363423  0.316418   0.761266    0.658988 
C  6.57552   1.70031   -0.214342  0.706713  -0.0346311   0.522946 
C  4.75409   0.238514   0.349673 -1.84314   -0.252648    0.354349 
C  4.22593  -0.919093  -0.249465  0.14443    0.279694    0.245485 
C  2.88431  -1.19875   -0.253341 -1.09352   -0.303153   -0.140525 
C  1.95687  -0.323863   0.312409  1.08146    2.53156    -0.163389 
C  0.519167 -0.329832   0.303101 -1.97397   -1.8073     -0.493316 
C -0.451784  0.378648  -0.301752  1.33093    0.78658    -1.79977  
C -1.88514   0.147381  -0.529805 -0.489917  -0.870911    2.25224  
C -2.68869   0.044428  -1.6776    1.39881    0.324157    0.424633 
C -4.02539  -0.237503  -1.5987   -0.598548  -0.0688545   0.235698 
C -4.63964  -0.419357  -0.359892  0.846849   0.360924    0.362248 
N -6.04015  -0.632704  -0.27693  -0.277661  -0.606424    0.311651 
O -6.45619  -1.42863    0.544544  0.225437   0.144416    0.120383 
O -6.74474  -0.0212193 -1.04106  -0.281859   0.34248    -0.52125  
C -3.87744  -0.299005   0.812388 -0.642122  -0.191004   -0.248257 
C -2.53335  -0.0439805  0.709624 -0.0812589 -0.101995    0.221144 
C  2.46872   0.86084    0.866163  0.971984   0.00630994  0.18012  
C  3.82496   1.12731    0.952298  0.201873  -0.2615     -0.287428 
H  6.85769  -1.42605    0.124443  0.121693  -0.378799   -0.015313 
H  6.8825   -0.936634   1.82318  -0.126529   0.656069   -0.560078 
H  8.00599  -0.225929   0.611172  0.500192   0.205675    0.180058 
H  7.02057   1.45845   -1.16521   0.250684   0.0462578  -0.773314 
H  5.827     2.48104   -0.381039 -0.0717195 -0.511463    0.301105 
H  7.38199   2.10261    0.406262 -0.0812059  0.2139      0.104972 
H  4.87573  -1.59605   -0.775757  0.172112  -0.0871909   0.0584315
H  2.52663  -2.08373   -0.776108  0.0420118  0.101934    0.160085 
H  0.227238 -1.23454    0.800545 -0.796203  -0.682412    0.219935 
H -0.138838  1.25827   -0.861762  0.336123   0.0681695  -0.129387 
H -2.21857   0.194717  -2.62517   0.106233  -0.0065696  -0.469086 
H -4.63051  -0.343451  -2.48773   0.0717731  0.0763272  -0.0287608
H -4.36423  -0.388319   1.77925   0.0732349 -0.0708709  -0.216102 
H -1.95826   0.0206615  1.63228  -0.0862593  0.0411464  -0.307274 
H  1.79137   1.56422    1.31256  -0.218283   0.133614    0.0576944
H  4.15566   2.0236     1.48772   0.0113685 -0.392283   -0.40727  
36
Energy=-232.582368772 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91652   1.25975    0.284341   0.457747   0.0198148   0.204338 
N  5.84564   1.13387    1.23712    0.586037  -0.171044    1.2202   
C  5.99875   1.64656    2.57767    0.767693  -0.217775    0.0443929
C  4.61297   0.724414   0.846035  -1.52247   -0.852121   -0.630994 
C  3.9925    1.27794   -0.288247   0.305173  -0.194797    0.272    
C  2.76222   0.865119  -0.728876  -0.971379  -0.0536296  -0.189697 
C  2.03596  -0.11247   -0.0487977  1.17181    1.06709     1.8453   
C  0.69005  -0.543911  -0.28061   -2.39066   -0.154643   -1.73945  
C -0.512403  0.0266035 -0.0827283  0.970271   0.910111    1.44073  
C -1.8933   -0.338248  -0.408417  -0.122936  -1.35874    -1.65142  
C -2.93776  -0.769059   0.426573   1.31958    0.648334   -0.09028  
C -4.12881  -1.21338   -0.0798419 -0.728566   0.00973575 -0.563402 
C -4.33806  -1.26529   -1.45772    1.41413    0.160461    0.237424 
N -5.54651  -1.79895   -1.97607   -0.673334  -0.761478   -0.494287 
O -5.58925  -2.9835    -2.25248    0.29072    0.311928    0.176489 
O -6.46871  -1.0369    -2.12799   -0.300436   0.388227    0.0357597
C -3.31022  -0.868483  -2.32706   -0.891708  -0.268474    0.13047  
C -2.13444  -0.39958   -1.79804    0.366991   0.132282    0.063816 
C  2.62306  -0.633733   1.11557    0.652991  -0.0347428  -0.233436 
C  3.89726  -0.290077   1.53522    0.159071   0.425064   -0.244137 
H  7.10642   0.293542  -0.182775   0.0411869 -0.260655    0.0249318
H  7.89072   1.6047     0.706944  -1.02539   -0.105558   -0.0133398
H  6.59444   1.91602   -0.500959   0.234546   0.650179   -0.551027 
H  6.2046    2.70105    2.49761    0.0340547  0.781206    0.162085 
H  5.13909   1.52022    3.24299    0.075554  -0.24089    -0.538283 
H  6.88182   1.19796    3.04279   -0.0395797 -0.148515    0.206367 
H  4.45971   2.09316   -0.812291   0.203709   0.0212763  -0.0850434
H  2.30771   1.36406   -1.58263    0.0926412 -0.165962    0.0864723
H  0.718366 -1.4273    -0.888878  -0.3792    -0.839143   -0.144767 
H -0.524672  0.959706   0.478033   0.267187   0.130794    0.196287 
H -2.7717   -0.738732   1.48156   -0.031387  -0.0717661   0.455662 
H -4.93757  -1.51583    0.569934   0.103991  -0.0321623   0.0912802
H -3.45218  -0.957607  -3.40022    0.0181308  0.0959743   0.219014 
H -1.36089  -0.0744941 -2.4924    -0.0999323 -0.115735    0.275647 
H  2.09974  -1.38845    1.67177   -0.226873  -0.15872     0.109338 
H  4.33033  -0.811738   2.39527   -0.129368   0.454077   -0.328449 
36
Energy=-232.703417281 Properties=species:S:1:pos:R:3:forces:R:3
C  3.61066     1.76428    5.04888   0.228054   0.0785835   0.445907 
N  3.71592     0.599253   4.2111    0.612383  -0.20693     1.78169  
C  4.29376    -0.602637   4.76201   0.238427  -0.199415   -0.375302 
C  3.08189     0.551895   3.01284  -0.589006   0.0394167  -1.69682  
C  1.7372      0.945043   2.88947   0.420974  -0.0422387   0.0756602
C  1.07628     0.939444   1.68892  -0.586507  -0.24011    -0.722132 
C  1.69792     0.505911   0.51792   1.09491   -1.40252     1.63522  
C  1.11288     0.294164  -0.771883 -2.19418    0.443343   -1.91282  
C  0.246689   -0.614676  -1.25589   0.703895  -1.19586     1.33879  
C -0.460295   -0.798005  -2.52648  -0.0979006  1.89405    -1.00165  
C -0.30522    -1.77613   -3.52294   0.251328   0.319674    1.30228  
C -0.961331   -1.69483   -4.72102  -0.47673    0.139157   -0.496291 
C -1.80302    -0.617511  -4.99667   0.620693   0.248957    0.793012 
N -2.42192    -0.501674  -6.26841   0.153052  -0.0368869  -0.654878 
O -1.75319    -0.714927  -7.26276   0.0875332 -0.167076    0.293935 
O -3.58492    -0.183723  -6.29281  -0.58751    0.273485    0.0962385
C -1.96484     0.3945    -4.03785  -0.364179  -0.390442   -0.626439 
C -1.32011     0.279081  -2.83238   0.0762865  0.14321     0.268157 
C  3.02422     0.0606198  0.639592  0.209123   0.510189    0.418346 
C  3.73667     0.131556   1.82499  -0.308951   0.0653279   0.456261 
H  4.30046     2.53188    4.69848   0.29454    0.181279   -0.0534736
H  3.84837     1.59205    6.12613  -0.323081  -0.20985    -0.893194 
H  2.62475     2.17395    4.94274  -0.558656   0.353254    0.334433 
H  5.22213    -0.779702   4.2448    0.759221  -0.339305   -0.0822107
H  4.50891    -0.552858   5.83386  -0.26618    0.265895   -0.275022 
H  3.66258    -1.47395    4.5625   -0.170085   0.063705    0.133917 
H  1.17299     1.21254    3.76559   0.0206823  0.124585    0.167018 
H  0.0213455   1.20542    1.66089   0.200978   0.042495   -0.0390384
H  1.30576     1.15785   -1.37853   0.242826   0.289527   -0.848451 
H  0.00394843 -1.45359   -0.605823  0.199417  -0.107549    0.296513 
H  0.348359   -2.59511   -3.31417   0.267194  -0.37991    -0.029471 
H -0.859007   -2.46615   -5.47092   0.112125   0.00837779  0.0307442
H -2.57829     1.26001   -4.27098   0.0556021 -0.229726    0.0591842
H -1.48057     1.06451   -2.09512   0.186195  -0.221817   -0.13691  
H  3.54255    -0.282615  -0.235814  0.0431459 -0.118125   -0.267314 
H  4.7979     -0.138938   1.82211  -0.555629   0.00324472  0.184112 
36
Energy=-232.841229829 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92225   0.0623574 -1.018     -0.0747759 -0.249328   -0.206256  
N  6.12659   0.119538   0.179764   1.349     -0.528733    0.5101    
C  6.75467   0.527318   1.41298    0.0472757  0.00718445 -0.165386  
C  4.77874  -0.0250032  0.129919  -1.71871   -0.572986    0.00270534
C  4.00858   0.687311  -0.806797   0.382358  -0.181053    0.136576  
C  2.64948   0.541154  -0.905042  -0.803661   0.259443    0.0902624 
C  1.94473  -0.305093  -0.0489886  1.55584    0.751368    0.947607  
C  0.525549 -0.439913   0.0360298 -2.4367     0.0471221  -1.05562   
C -0.455362  0.478995   0.0989621  1.17562    1.18676     0.79011   
C -1.9194    0.427586   0.0885319 -0.714591  -1.75853    -0.957367  
C -2.84181   0.654759   1.12355    1.37503    0.156052   -0.47302   
C -4.17892   0.411802   0.963557  -0.823684   0.0169542  -0.44684   
C -4.66928  -0.0880539 -0.242561   1.39407    0.0123969  -0.118956  
N -6.044    -0.411425  -0.381759  -1.13105    0.372488   -0.143738  
O -6.81587   0.473884  -0.700883   0.372681  -0.0586394   0.0659901 
O -6.37635  -1.5496    -0.161849   0.0718182 -0.455932    0.0494627 
C -3.7772   -0.353343  -1.29303   -0.857353   0.0582152   0.319104  
C -2.44464  -0.0759078 -1.12126    0.378656   0.0114985  -0.0412217 
C  2.69756  -0.980604   0.925217   0.462275  -0.261124   -0.428216  
C  4.07897  -0.90986    0.992332   0.0974161  0.437715   -0.224041  
H  6.34513  -0.414612  -1.80999   -0.0819587 -0.13385     0.069461  
H  7.8805   -0.505096  -0.938041  -0.680604   0.440718    0.40738   
H  7.10728   1.06777   -1.34364    0.64321    0.69913    -0.390385  
H  5.98208   0.758156   2.1275    -0.3226    -0.0159469   0.302367  
H  7.41372  -0.223602   1.85953    0.0780785 -0.0797852  -0.201856  
H  7.31669   1.45392    1.26158    0.190968  -0.0437486  -0.101961  
H  4.47661   1.41805   -1.44276    0.248758  -0.036083   -0.146038  
H  2.098     1.15553   -1.61414    0.0819563 -0.204886    0.0530267 
H  0.233979 -1.45454   -0.155508  -0.415122  -0.636146    0.357337  
H -0.147153  1.51548    0.225452   0.323562   0.105604    0.129674  
H -2.46287   1.02749    2.05035    0.0468011  0.113928    0.445171  
H -4.88562   0.616417   1.75506    0.107974  -0.0198862   0.0831165 
H -4.14984  -0.791636  -2.21434    0.0820572  0.165202    0.15444   
H -1.77555  -0.267139  -1.95907   -0.0633844  0.0299922   0.305096  
H  2.19687  -1.64255    1.60636   -0.220326  -0.12961     0.162753  
H  4.6073   -1.5426     1.71336   -0.120882   0.494498   -0.280843  
36
Energy=-232.940002565 Properties=species:S:1:pos:R:3:forces:R:3
C  4.17101    0.945862    4.98154  -0.41326    -0.108163    0.932442  
N  3.4605    -0.145684    4.36965   0.627436   -0.255176    0.821945  
C  3.2539    -1.38061     5.08668   0.0846428   0.19513     0.267615  
C  2.81612    0.0550431   3.19297  -0.561907    0.0949199  -1.66667   
C  1.98963    1.17693     3.00259   0.202579   -0.236433    0.0212883 
C  1.3495     1.42634     1.81676  -0.722321    0.327747   -0.916703  
C  1.45659    0.553267    0.734208  1.20315    -2.60412    -0.15896   
C  0.864233   0.512955   -0.579195 -1.67952     1.81856    -0.331127  
C  0.665959  -0.383191   -1.56314  -0.0575945  -0.59707     1.81557   
C -0.168855  -0.268441   -2.75466   0.493299    0.880845   -1.31294   
C -1.56156   -0.122667   -2.86795   0.96326    -0.0677543   0.778628  
C -2.16854    0.0852378  -4.0766   -0.171911    0.0492034  -0.602566  
C -1.41386    0.145276   -5.24788   0.704163   -0.37159     0.50652   
N -2.05356    0.280833   -6.50735   0.310506    0.439293   -0.344592  
O -1.39845    0.688523   -7.44864   0.135332   -0.111874    0.116005  
O -3.22405   -0.00204526 -6.57198  -0.699246   -0.178035   -0.00185642
C -0.0219806 -0.02169    -5.18109  -0.509205    0.0601835  -0.3491    
C  0.569297  -0.200684   -3.95613   0.270138   -0.226262    0.179993  
C  2.23657   -0.597785    0.931359  0.999418   -0.074841    1.16958   
C  2.95564   -0.830558    2.09177  -0.260098    0.0773759   0.268784  
H  4.81236    0.55156     5.76958  -0.0324755  -0.0898513   0.0621567 
H  3.51798    1.71523     5.4593    0.240575   -0.3461     -0.355398  
H  4.82335    1.40153     4.26186   0.15066     0.440958   -0.4519    
H  2.27927   -1.76253     4.83182  -0.406014   -0.27528    -0.192119  
H  3.9886    -2.16421     4.87737   0.185349    0.131833   -0.029545  
H  3.23318   -1.18606     6.16329   0.17876     0.00290286 -0.0799128 
H  1.79694    1.8476      3.82146   0.161168    0.0815592   0.139269  
H  0.681879   2.28257     1.74215   0.175181   -0.0508439  -0.0359682 
H  0.40473    1.47566    -0.694255 -0.605514    0.626343   -0.773319  
H  1.07772   -1.37901    -1.40796   0.0622803   0.00196138 -0.305981  
H -2.13909   -0.179721   -1.97091  -0.317443    0.0475185   0.326042  
H -3.23745    0.225117   -4.15166   0.00138855 -0.0678484   0.0507738 
H  0.561303  -0.0276146  -6.09734  -0.148083    0.105928    0.178655  
H  1.65319   -0.303378   -3.92725  -0.266258   -0.00334671  0.120859  
H  2.34697   -1.29852     0.12538   0.0797254  -0.0808564  -0.078778  
H  3.62239   -1.6982      2.13664  -0.378161    0.36318     0.231312  
36
Energy=-233.070694664 Properties=species:S:1:pos:R:3:forces:R:3
C  3.85827    4.3278    2.61934    0.120761    0.295765   -0.974874  
N  2.45075    4.02638   2.61987    0.261845    0.0793109   0.956491  
C  1.50862    4.97901   3.15502    0.247934   -0.0503609  -0.0426264 
C  1.99908    2.92889   1.96291   -0.700464   -1.54629    -0.473781  
C  2.40279    2.65817   0.643178   0.0217119   0.100812    0.189227  
C  1.99062    1.54273  -0.0380666 -0.0591492  -0.170891   -0.454051  
C  1.11143    0.623655  0.534607   0.00766715  0.908432    0.408023  
C  0.632705  -0.551853 -0.106873  -0.310547   -1.45623    -0.80612   
C  1.11455   -1.1736   -1.19856    2.0698      0.188984    0.116275  
C  0.840895  -2.481    -1.80858   -2.21579    -0.0822782   0.0505362 
C  1.59074   -3.66038  -1.95181    0.0650575   1.47161     0.464432  
C  1.05897   -4.78872  -2.51443   -0.509454   -0.476328   -0.419424  
C -0.255385  -4.7965   -2.98075    0.202079    1.2109      0.292805  
N -0.780043  -5.94176  -3.63415   -0.601972   -0.856852    0.188513  
O -1.67971   -6.55534  -3.09053    0.0695424   0.34684     0.00307502
O -0.292707  -6.2549   -4.69184    0.351748   -0.0206123  -0.39284   
C -1.03002   -3.63053  -2.88016    0.0266915  -0.826906   -0.239137  
C -0.486733  -2.51911  -2.28705   -0.115889    0.0940547   0.0560371 
C  0.660026   0.912222  1.83273    0.391478    0.230989    0.268618  
C  1.12366    1.98948   2.56917    0.0362238   0.228109   -0.427143  
H  4.0343     5.11011   1.88122    0.369797    0.324404   -0.284279  
H  4.53573    3.48144   2.35222   -0.929383    0.388118    0.370538  
H  4.13282    4.74296   3.5698     0.214877    0.00191062  0.644624  
H  0.521122   4.55401   3.08465   -0.330992   -0.230142    0.0314768 
H  1.68439    5.25277   4.19991    0.244933   -0.068761   -0.0660037 
H  1.49434    5.88637   2.54356    0.172441    0.196297    0.0299466 
H  3.01434    3.36644   0.112289   0.216766    0.159505    0.115336  
H  2.2938     1.40999  -1.07483    0.0249171   0.00918961  0.251696  
H -0.166556  -1.03677   0.419632  -0.364825   -0.279936    0.215385  
H  1.96972   -0.710308 -1.68777    0.118771    0.144845    0.066362  
H  2.60082   -3.64921  -1.60382    0.425399   -0.131521    0.16058   
H  1.63332   -5.70056  -2.5947     0.101815    0.0893118   0.00300834
H -2.03584   -3.61875  -3.28998    0.17175    -0.0329441   0.158009  
H -1.11536   -1.63415  -2.19836    0.259994   -0.178233    0.00010916
H -0.0183739  0.232678  2.31315   -0.176642   -0.22447     0.0721544 
H  0.804334   2.09529   3.61139    0.121109    0.163361   -0.532978  
36
Energy=-233.250297525 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8142      0.836585  0.609771    0.617733   -0.0678857   0.00775904
N  6.1086     -0.180574 -0.123545    1.32559    -0.53369    -0.399293  
C  6.83407    -1.27559  -0.721997    0.174525    0.502558   -0.573909  
C  4.75578    -0.260044 -0.0632372  -1.86901     0.0989575  -0.0584869 
C  4.08089    -0.190691  1.16871     0.206229   -0.148901   -0.319802  
C  2.7144     -0.236055  1.2625     -0.838239   -0.0823877   0.157089  
C  1.912      -0.39      0.131971    1.75917     0.600976   -0.499761  
C  0.486634   -0.378643  0.0508644  -1.94761    -0.0757501   0.261303  
C -0.405532    0.62203   0.165889    1.03898    -0.0439015  -0.496263  
C -1.84869     0.52661   0.0272388  -0.683481    0.148596    0.647205  
C -2.55971    -0.388687 -0.766736    0.81067     0.254528    0.364787  
C -3.92699    -0.442711 -0.755365   -0.509314   -0.0853786   0.107068  
C -4.66431     0.429954  0.0445338   0.732999    0.31321    -0.00354212
N -6.08261     0.419919 -0.00150559 -0.0958775  -0.451527   -0.250378  
O -6.63672    -0.482434 -0.601604    0.116904   -0.0462013  -0.0236153 
O -6.66468     1.31944   0.551937   -0.372986    0.528091    0.367354  
C -3.99284     1.37714   0.832979   -0.416206   -0.171695   -0.250442  
C -2.62105     1.39535   0.828327    0.406105    0.297696    0.0255471 
C  2.57824    -0.513954 -1.09804     0.479913    0.240708    0.079098  
C  3.9517     -0.391634 -1.22623     0.211633   -0.206613    0.517983  
H  6.82066     1.76398   0.0373073   0.0663668   0.225228   -0.253224  
H  7.88066     0.597004  0.837555   -0.923567   -0.163642   -0.130235  
H  6.27464     1.04413   1.51361     0.0366292   0.14843     0.672527  
H  7.8422     -0.927741 -0.87499     0.519743   -0.01791    -0.0883357 
H  6.88067    -2.19571  -0.131376   -0.264778    0.0722789   0.195837  
H  6.43703    -1.50614  -1.71527    -0.115358   -0.118164    0.156082  
H  4.64063    -0.154202  2.08677     0.170188    0.085078    0.0752302 
H  2.2479     -0.229437  2.24574     0.0404461   0.15152    -0.199159  
H  0.0992549  -1.35896  -0.149357   -0.402287   -0.527271   -0.131283  
H -0.00182527  1.62406   0.300939   -0.221405   -0.0911242   0.295893  
H -1.99351    -1.04914  -1.38698     0.121311   -0.310543   -0.29438   
H -4.46535    -1.16903  -1.34731     0.0353944   0.0394086  -0.0609183 
H -4.56634     2.09182   1.41616     0.101275   -0.237623   -0.0651446 
H -2.12217     2.12301   1.46694    -0.00466885 -0.206283   -0.201507  
H  2.00086    -0.634664 -1.99518    -0.221178   -0.00375044 -0.186291  
H  4.39274    -0.398051 -2.22863    -0.0858278  -0.117024    0.555206  
36
Energy=-233.186073244 Properties=species:S:1:pos:R:3:forces:R:3
C  0.530998   2.76342    4.94573  -0.585925  -0.947436    0.288502  
N  1.74505    2.22328    4.39233  -0.191735   0.947994    0.443595  
C  2.93135    2.13775    5.20903   0.0188154  0.0744674  -0.120426  
C  1.7186     1.62614    3.17463   0.328541  -0.449447   -1.63197   
C  0.743671   0.661747   2.86247   0.0757034  0.140339    0.107903  
C  0.66915    0.0624457  1.63224  -0.201338  -0.393999   -0.207651  
C  1.58743    0.354318   0.623675  0.246778   0.220101    0.845077  
C  1.58026   -0.223138  -0.675974 -0.15075   -0.606798   -1.49456   
C  0.577488  -0.853347  -1.31458  -2.08888    0.724798    0.383449  
C  0.377748  -1.30627   -2.69866   2.1941    -0.668864   -0.22414   
C -0.586314  -1.04277   -3.68601   0.266553   0.228938    1.38521   
C -0.495975  -1.57731   -4.94243   0.273746  -0.158055   -0.552864  
C  0.561929  -2.42131   -5.27938   0.0886641  0.0636463   0.859031  
N  0.613719  -3.03259   -6.559    -0.220944   0.371339   -0.451378  
O  0.196343  -2.40731   -7.51619  -0.112174   0.112951    0.144044  
O  1.06126   -4.15037   -6.62632   0.384016  -0.607254    0.0379764 
C  1.53219   -2.73069   -4.31368  -0.279266  -0.245914   -0.537739  
C  1.43813   -2.16153   -3.06894   0.289285  -0.111454   -0.126615  
C  2.59745    1.27647    0.942515 -0.171207   0.403702    0.347622  
C  2.64578    1.9529     2.14995  -0.178901  -0.436681    0.170663  
H  0.197047   2.09558    5.73964  -0.412335  -0.137353    0.358832  
H -0.323517   2.86215    4.23391   1.04472   -0.056216    0.232661  
H  0.741073   3.70596    5.41328   0.0580833  0.693624    0.0449772 
H  3.77108    2.43366    4.6024    0.517802   0.212178   -0.168589  
H  2.91479    2.77705    6.09709  -0.327785  -0.093698   -0.27062   
H  3.12434    1.10467    5.51377  -0.149091  -0.0908109   0.207781  
H  0.0551453  0.329141   3.61929  -0.118724   0.162663    0.210389  
H -0.0742687 -0.714073   1.46266   0.0925345  0.230532    0.031523  
H  2.48016   -0.0460877 -1.23277   0.391991   0.103048   -0.319691  
H -0.355725  -0.96867   -0.765857 -0.0677909  0.146065    0.22732   
H -1.40178   -0.404637  -3.42276  -0.392168   0.278157   -0.00551295
H -1.22624   -1.34659   -5.70483  -0.0457729  0.00308692  0.0708209 
H  2.32752   -3.42888   -4.5581   -0.137502   0.194142   -0.0213119 
H  2.21623   -2.39732   -2.34427  -0.269281   0.116654   -0.12301   
H  3.32674    1.53126    0.196837  0.156496   0.0309852  -0.245366  
H  3.40257    2.73189    2.29071  -0.326254  -0.455431    0.104076  
36
Energy=-233.028333674 Properties=species:S:1:pos:R:3:forces:R:3
C -5.58175   3.62157   -0.742365  0.567101   -0.423708    0.576271 
N -5.47239   2.19299   -0.990832 -2.43312     1.87682     0.359227 
C -6.50156   1.66372   -1.8409    0.34029     0.960885   -1.66809  
C -4.30813   1.53927   -0.7794    2.1602     -1.72779    -0.965651 
C -3.87918   1.17044    0.513325 -0.922199    0.137641   -0.181002 
C -2.69758   0.537287   0.739881  0.986672   -0.00649037 -0.269386 
C -1.82657   0.204614  -0.31535  -0.433027   -0.442469    0.344423 
C -0.558291 -0.462193  -0.150254 -0.624335   -0.0274359  -1.15308  
C  0.16946  -0.49639    0.961519  0.448363   -0.205358    0.734965 
C  1.42274  -1.20356    1.0735    0.190605   -0.696132   -0.181566 
C  1.74605  -2.24106    0.183721 -0.669873   -0.504975   -0.308023 
C  2.96696  -2.86508    0.236758 -0.196554   -0.754461   -0.920338 
C  3.882    -2.57774    1.20178   0.935317    0.90105     1.30089  
N  5.1878   -3.16439    1.27958  -0.15033    -0.299124   -0.727184 
O  5.54599  -3.83396    0.332155 -0.0512838  -0.266029   -0.374238 
O  5.8832   -2.96176    2.24385  -0.00663822  0.288833    0.607417 
C  3.56349  -1.61296    2.14285  -0.354234    0.427624    0.589566 
C  2.35809  -0.960112   2.09027  -0.324981    0.176853   -0.693951 
C -2.31056   0.377103  -1.60536  -1.39543     1.12761    -0.0949043
C -3.49772   1.05383   -1.87733  -0.0604375   0.595934    2.28366  
H -5.08503   4.18179   -1.52945   0.113546    0.269045   -0.315359 
H -5.02308   3.75689    0.173632  0.0191787   0.611051    0.380346 
H -6.60294   4.01244   -0.640924  0.273257   -0.556973    0.0706423
H -7.24777   2.43037   -2.24424   1.046      -0.919949    0.939925 
H -5.98645   1.26688   -2.70128  -0.157435   -0.423116   -0.84742  
H -6.96944   0.852144  -1.35375  -0.934097   -0.745646    0.555293 
H -4.54391   1.24535    1.36783  -0.0503509   0.558787   -0.224786 
H -2.42185   0.314345   1.75461   0.0955094  -0.151608    0.133815 
H -0.24804  -0.923105  -1.10023   0.271903    0.144704    0.655658 
H -0.186278  0.0105371  1.85191   0.13037     0.0492755  -0.0908735
H  0.985775 -2.67687   -0.484322  0.508664    0.617434    0.187198 
H  3.27075  -3.62129   -0.459413 -0.244882   -0.326717   -0.393998 
H  4.23079  -1.363      2.94155   0.383361   -0.0655698   0.16573  
H  2.12026  -0.181525   2.77041   0.00332488  0.429799    0.630802 
H -1.7764    0.0944944 -2.46615   0.889199   -0.439427   -0.635367 
H -3.70341   1.37777   -2.8702   -0.353654   -0.190377   -0.470616 
36
Energy=-231.648905264 Properties=species:S:1:pos:R:3:forces:R:3
C  1.74282   4.87689  -0.803669  -0.0720958  0.255414    0.614405 
N  1.49559   4.1003    0.401944   1.54666    0.0567643  -0.10588  
C  1.42938   4.79189   1.66059    1.476      0.361153   -0.306505 
C  0.940522  2.87308   0.286192  -2.05089   -2.31325     0.699201 
C  1.68481   1.74981  -0.132714   0.209921   0.718568    0.576682 
C  1.13039   0.517074 -0.278828  -1.37383   -1.57484    -0.401674 
C -0.232957  0.286822 -0.012165  -3.43196    1.15716     0.775591 
C -1.32728  -0.760698 -0.191646   5.20204   -1.26481    -0.633501 
C -2.6275   -0.992909 -0.0421678  0.589797   0.452022    0.081993 
C -3.15241  -2.33483  -0.172599  -0.827681  -0.287802    0.234244 
C -4.352    -2.66463   0.479207  -0.0429449  0.427268    0.779162 
C -4.97062  -3.86923   0.257658  -0.861085  -0.00337565  0.85492  
C -4.4131   -4.83274  -0.524625   0.961314  -0.706383   -1.46196  
N -5.03394  -6.08706  -0.835507  -0.660741   0.110547    0.620135 
O -5.8523   -6.5006   -0.0395836 -0.267901   0.0042427   0.359641 
O -4.75267  -6.6687   -1.85385    0.518345   0.0779431  -0.446405 
C -3.19139  -4.56926  -1.12115    0.718329   0.219184   -0.148519 
C -2.57037  -3.36073  -0.932027  -0.40594    0.682893    0.0849919
C -0.937909  1.32249   0.586644   1.37637    2.99068     0.114515 
C -0.416019  2.60757   0.718818   1.8162    -0.517735   -1.11328  
H  2.55155   5.57713  -0.614751   0.226945   0.0662629  -0.0579846
H  0.824807  5.43943  -0.905047  -0.301188   0.565466   -0.856264 
H  1.97454   4.33327  -1.72925   -0.241282  -0.257211    0.674948 
H  2.14064   4.40212   2.46647   -1.00036    0.0256793  -1.05425  
H  1.77406   5.78306   1.41189    0.167457   0.605962    0.341094 
H  0.433763  4.88229   2.00039   -1.02779   -0.109882    0.789741 
H  2.76613   1.79175  -0.214235  -0.194228   0.428232   -0.339735 
H  1.75188  -0.285925 -0.631466   0.0827819 -0.30147    -0.124959 
H -0.58574  -1.54441  -0.408593  -1.29585   -1.27456    -0.298056 
H -3.29427  -0.173923  0.204806  -0.174605  -0.328627    0.0507053
H -4.75465  -2.03215   1.28671    0.0883284 -0.0225208  -0.841437 
H -5.9137   -4.13394   0.692779  -0.345912   0.204161    0.406609 
H -2.69056  -5.29741  -1.72503   -0.0243109 -0.373403   -0.18541  
H -1.66123  -3.12267  -1.42412    0.604273  -0.104561   -0.366888 
H -1.93945   1.23728   0.896171  -0.856011  -0.358059    0.173698 
H -1.06575   3.41837   0.950104  -0.12815    0.388872    0.51043  
36
Energy=-232.804877716 Properties=species:S:1:pos:R:3:forces:R:3
C -5.85759  -1.36847    2.87798     0.127397  -0.130174    0.679114 
N -4.47836  -1.7229     3.1786     -1.68461   -0.0266303   0.442617 
C -4.30939  -2.84662    4.05743     0.823574  -0.974032   -1.59398  
C -3.50746  -1.3058     2.33543     2.67451   -0.542004   -1.92299  
C -3.01675   0.0171115  2.35246    -0.427439  -0.477503    0.856032 
C -2.06025   0.454449   1.49094     0.34486   -0.058135   -1.09994  
C -1.49403  -0.399118   0.524681   -0.135478   0.201422    0.691723 
C -0.51805   0.0118305 -0.456051    0.284255  -0.987872    0.610966 
C -0.399867  1.20798   -1.02358     0.104337  -0.30725     0.232949 
C  0.66295   1.45939   -1.97217     0.308857   0.70123    -1.17124  
C  0.367454  2.03044   -3.22086    -0.80629   -0.350175   -0.133794 
C  1.36723   2.43013   -4.07147    -0.435982   0.226808   -1.06948  
C  2.68094   2.21217   -3.79256     1.29276   -0.0438722   1.26866  
N  3.76981   2.65904   -4.61125    -0.173441   0.0859835  -1.01354  
O  3.72514   2.3465    -5.78366    -0.23083   -0.124162   -0.234583 
O  4.65833   3.32457   -4.14002     0.0603274 -0.00998857  0.685965 
C  3.00411   1.58064   -2.60321     0.136903  -0.321084    0.412372 
C  2.01935   1.1972    -1.72845    -0.939271   0.343934    0.131103 
C -1.81347  -1.7474     0.615404   -1.35124   -0.21261     0.905506 
C -2.81364  -2.22663    1.45876    -0.629695   2.27987     0.483338 
H -6.101    -0.403091   3.31259    -0.0968452  0.321163    0.0171376
H -6.39286  -2.13129    3.42667    -0.770275   0.00987813 -0.177848 
H -6.16617  -1.35318    1.8242      0.452796  -0.206465    0.152782 
H -4.67433  -3.86197    3.67907     0.0387481  1.13816     0.349546 
H -3.24105  -2.93745    4.17355     0.493784  -0.275067    0.196263 
H -4.70699  -2.59333    5.00222    -0.727842  -0.0295109   0.984194 
H -3.2775    0.702102   3.15274    -0.54632   -0.193345   -0.170454 
H -1.7567    1.48434    1.5419      0.18714    0.162526   -0.0604901
H  0.142474 -0.839911  -0.678306   -0.042346   0.682984   -0.372827 
H -1.11019   1.99049   -0.779779    0.139212  -0.0431086  -0.268004 
H -0.662749  2.04516   -3.61161     0.501068   0.378461    0.588849 
H  1.18182   2.91972   -5.00674    -0.48598    0.0933164  -0.33095  
H  4.01761   1.3575    -2.34105     0.404609   0.0448312  -0.0675524
H  2.25198   0.76115   -0.78978     0.353729  -0.365148    0.540987 
H -1.39305  -2.4845    -0.00595995  0.691565  -0.446263   -0.861512 
H -3.19273  -3.21145    1.31922     0.063438  -0.546162    0.319078 
36
Energy=-231.736597047 Properties=species:S:1:pos:R:3:forces:R:3
C  4.6588     0.401739   0.111229  -0.72903    -0.0829617  0.51878   
N  3.5556     1.11496   -0.512325   2.72474     0.477222  -0.552825  
C  3.91629    1.7584    -1.74583   -1.90639    -0.243901  -0.877534  
C  2.2738     0.805142  -0.214738  -2.9295     -0.956005  -0.729939  
C  1.65218    1.24543    0.973083   0.90499     0.324429  -0.653127  
C  0.372821   0.917006   1.29517   -1.86502    -1.11279    0.0353919 
C -0.416138   0.113822   0.449431  -0.875372    0.73294   -2.75886   
C -1.83377   -0.393153   0.283149   1.21779     0.58233    4.03067   
C -2.92133    0.0706564 -0.324238   0.4722      0.0744002 -0.255812  
C -4.24855   -0.404639  -0.0132124 -0.530801   -1.01446    0.125865  
C -4.50398   -1.1828     1.12778    0.771536   -0.52597    0.00205856
C -5.7831    -1.54814    1.46428    0.0134452  -0.684299   0.844019  
C -6.84847   -1.25728    0.669596  -0.566002    1.27264   -1.00285   
N -8.21105   -1.55568    1.00142   -0.519794   -0.985553   0.422732  
O -8.54773   -2.71605    0.881364   0.170685   -0.192708  -0.092551  
O -8.9541    -0.69123    1.39517    0.286916    0.572162  -0.116378  
C -6.62136   -0.557269  -0.503539  -0.00921223  0.209222  -0.445265  
C -5.35273   -0.161109  -0.843547   0.702753    0.303604   0.695884  
C  0.0999509 -0.166783  -0.808761   2.76864     0.469693  -0.31824   
C  1.41695    0.120808  -1.16098    0.754365    0.454613   2.23427   
H  4.63954   -0.64896   -0.164      0.13302    -0.422252  -0.113202  
H  4.43469    0.479382   1.16632    0.447343   -0.207495   0.547252  
H  5.6623     0.790808  -0.106768  -0.610743    0.191844   0.0134169 
H  3.57132    1.26653   -2.71862    0.620588    0.212541   1.06356   
H  3.40328    2.70548   -1.69164   -0.254659    0.685917  -0.451512  
H  4.9523     1.96191   -1.73344    0.972056   -0.0514612 -0.296263  
H  2.12166    1.98796    1.61018    0.389214   -0.424948  -0.0277113 
H -0.024936   1.26325    2.23182   -0.237819    0.0700679  0.173418  
H -1.85602   -1.12057    1.10869   -0.949314   -0.207894  -0.499296  
H -2.82283    0.813179  -1.10863   -0.069914    0.0551606  0.12843   
H -3.68183   -1.63792    1.70325   -0.519397    0.714447  -0.138929  
H -6.023     -2.09325    2.3554     0.357164   -0.272407   0.416596  
H -7.41501   -0.322928  -1.18244   -0.393942    0.0104969 -0.109882  
H -5.16864    0.421636  -1.71065   -0.0977292   0.276977  -0.702846  
H -0.431274  -0.694549  -1.54729   -0.827418   -0.510326  -0.524247  
H  1.8394    -0.326989  -2.02935    0.18461     0.204724  -0.585059  
36
Energy=-231.161253033 Properties=species:S:1:pos:R:3:forces:R:3
C  4.10562   -1.06428    2.11658  -0.535799    0.424822   0.252506 
N  3.56239   -0.10088    1.17239   2.39318     0.438604   0.70663  
C  4.47018    0.343994   0.152041  1.09068    -1.1622     0.284261 
C  2.22643    0.0377715  1.01895  -2.66357     0.0712608 -1.5655   
C  1.43796    0.766234   1.93482   0.98052     0.0547806 -0.382416 
C  0.0901883  0.888977   1.80506  -2.19968    -0.480491  -0.490158 
C -0.603396   0.29381    0.733817  0.127695   -1.14664   -3.68096  
C -1.99509    0.0459904  0.147957 -0.163372    2.45843    4.39413  
C -2.63106   -0.0635932 -1.0141    1.70667     0.386505   0.290422 
C -4.06269    0.0653384 -1.15876  -1.73332    -0.887974  -0.282555 
C -4.83686   -1.10497   -1.21939   0.709065   -0.430541  -0.495849 
C -6.20687   -1.04629   -1.26911  -0.532104   -0.949899  -0.135954 
C -6.87508    0.135805  -1.3545    0.214255    1.24982    0.0816123
N -8.30513    0.238798  -1.36479  -0.899       0.168451   0.430896 
O -8.84577    0.440999  -0.296593  0.307369   -0.0644032  0.148157 
O -8.90941    0.165966  -2.40593   0.300005   -0.179347  -0.478168 
C -6.13728    1.30758   -1.37522   0.00601051  0.344915  -0.163165 
C -4.768      1.2697    -1.30022   0.874207   -0.838854   0.625658 
C  0.166356  -0.257751  -0.281761  3.32044    -0.387533   0.619879 
C  1.54381   -0.433844  -0.168258  0.125256    0.524655   2.1731   
H  3.63354   -2.03499    1.99437  -0.0763058  -0.334523  -0.100971 
H  3.80375   -0.659091   3.0727    0.266688   -0.314657   0.762923 
H  5.19345   -1.20913    2.07723  -0.460519    0.437573  -0.210687 
H  5.48969    0.685499   0.540903 -1.50503    -0.147009  -0.156048 
H  4.65822   -0.528777  -0.452934  0.641918   -0.41242   -0.871094 
H  4.00594    1.06132   -0.468294 -0.303164    1.00251   -0.407845 
H  1.89468    1.38355    2.70162   0.206872   -0.518611   0.08337  
H -0.449772   1.43355    2.55825  -0.256434    0.146718   0.146863 
H -2.49816    0.251865   1.10487  -1.67085    -0.280221  -0.706429 
H -2.06375   -0.233752  -1.92268  -0.0926837   0.0953604 -0.140661 
H -4.36874   -2.09106   -1.3701   -0.108133    0.609657   0.58128  
H -6.83269   -1.91639   -1.26008   0.137661   -0.604673  -0.0465592
H -6.60459    2.26604   -1.46842  -0.311327    0.246344  -0.029587 
H -4.19109    2.15906   -1.26082   0.207759    0.711353  -0.0912081
H -0.242158  -0.66295   -1.16215  -0.570855   -0.297014  -0.650906 
H  2.05044   -1.07529   -0.850102  0.46589     0.0652463 -0.494971 
36
Energy=-232.153980442 Properties=species:S:1:pos:R:3:forces:R:3
C -4.83537    2.14128   -3.78006    0.549796   0.0615563  0.22128  
N -3.41032    1.90622   -3.95269   -1.47564   -0.240862  -1.93901  
C -2.74526    2.68616   -4.95898   -1.41392    0.825449  -0.320315 
C -2.70386    1.28079   -2.98455    2.44429   -0.48375    1.95477  
C -2.76881   -0.115597  -2.79202    0.0292742  0.611488  -1.04192  
C -2.08402   -0.75123   -1.8044     0.788624  -0.130238   1.53904  
C -1.25686   -0.0449396 -0.910075  -1.2107     1.23228    0.516899 
C -0.660216  -0.446066   0.386022   0.775748  -1.53229   -2.02084  
C -0.950039  -0.378381   1.6815     0.0892737  0.216707  -0.904268 
C -0.0876011 -0.997608   2.66437    0.162827   0.237785   1.17804  
C -0.243233  -0.647917   4.01572   -0.208595   0.87368   -0.104736 
C  0.437388  -1.31493    5.00298   -0.243822   0.39249    0.996941 
C  1.35734   -2.27679    4.72074    0.583063  -0.765561  -0.915813 
N  2.0607    -3.02564    5.72078   -0.0924251 -0.615197   0.679411 
O  1.41125   -3.81924    6.37089   -0.34001    0.159609  -0.0290775
O  3.24965   -2.87764    5.85836    0.307419   0.373331  -0.368132 
C  1.59184   -2.59222    3.39283    0.345374   0.0448202 -0.439144 
C  0.902092  -1.95416    2.39327   -0.973614   0.319661   0.0759784
C -1.02138    1.29291   -1.19787   -1.27572    0.620817  -1.15735  
C -1.73049    1.98617   -2.17655   -1.48118   -1.86218   -0.561244 
H -5.09982    3.08341   -4.25182   -0.039032   0.0976326 -0.083547 
H -4.94015    2.25744   -2.71001   -0.684143  -0.0462967  0.350208 
H -5.51734    1.36892   -4.1599     0.366267  -0.0813862  0.0296548
H -3.25419    2.6712    -5.98271    0.632958  -0.448467   1.26728  
H -2.80951    3.70397   -4.60824    0.183438   1.08083   -0.257658 
H -1.7208     2.43485   -5.00594    0.924726  -0.510903  -0.330278 
H -3.25373   -0.760206  -3.51796   -0.420371   0.403123   0.136649 
H -2.20571   -1.81394   -1.6984     0.0174311 -0.236529   0.194404 
H  0.22684   -0.957291  -0.0176291  0.267669  -0.18406    1.13496  
H -1.82513    0.173023   2.00782    0.131952  -0.170996   0.122612 
H -0.801822   0.2551     4.31027   -0.0888981 -0.772239  -0.295177 
H  0.303109  -1.11442    6.04728   -0.300971   0.442535   0.293351 
H  2.3225    -3.32042    3.10726    0.28649   -0.275774   0.0871933
H  1.03056   -2.22111    1.37465    0.326081  -0.337854  -0.533034 
H -0.364126   1.89714   -0.641919   0.7374     0.267104   0.888982 
H -1.69842    3.04996   -2.19566    0.298926   0.433685  -0.366097 
36
Energy=-233.127918563 Properties=species:S:1:pos:R:3:forces:R:3
C  0.542348   5.39669   0.887054   -0.293259  -0.816227   0.198668   
N -0.392599   4.84896  -0.0826824   0.622195   2.51647    0.389935   
C -0.627052   5.71673  -1.20408    -0.208496  -1.56104   -1.37446    
C -0.629934   3.51946  -0.143141   -0.0251574 -2.59705   -1.46617    
C -1.47293    2.86537   0.780283   -0.108047   0.938139  -0.170392   
C -1.69679    1.52483   0.745312    0.457104  -0.893276  -0.132364   
C -1.09756    0.703655 -0.229072   -0.659629   0.216842   2.98558e-05
C -1.28517   -0.72328  -0.32432     0.441184   0.750809  -1.03114    
C -1.66952   -1.53019   0.659552   -0.434935  -0.610152   0.507459   
C -1.86873   -2.94972   0.490337   -0.29646   -0.354193  -0.511197   
C -1.9291    -3.52566  -0.789232   -0.392022   0.463853  -0.661753   
C -2.03815   -4.88397  -0.950282    0.0293616  0.0170149 -1.19623    
C -2.18474   -5.72588   0.108408    0.0348336 -0.676409   1.66576    
N -2.25946   -7.15357   0.00135984  0.280609   0.0593912 -0.706552   
O -1.86811   -7.64816  -1.03617     0.0767621  0.0251671 -0.454439   
O -2.67183   -7.80598   0.928052   -0.260342   0.078971   0.629115   
C -2.20719   -5.18231   1.38193    -0.218864   0.396592   0.648652   
C -2.07351   -3.82917   1.56393     0.511446   0.4079    -0.472348   
C -0.426192   1.34458  -1.26185     0.445556   1.68099    0.387704   
C -0.145871   2.70923  -1.24182    -0.785057   0.0629387  2.22296    
H  1.56507    5.23521   0.558335    0.423937   0.0446931 -0.0808463  
H  0.370103   4.79179   1.76677     0.236015   0.132051   0.602252   
H  0.42435    6.46434   1.11532    -0.358934  -0.418087  -0.221473   
H -0.0940402  5.46808  -2.18455    -0.205808   0.367922   1.20102    
H -1.681      5.59539  -1.39787    -0.609446   0.134823  -0.548593   
H -0.477722   6.716    -0.897421    0.448441   0.934262   0.0477318  
H -2.09542    3.42827   1.46826     0.537822   0.253529   0.110437   
H -2.32702    1.09056   1.50005    -0.156437  -0.152026   0.0389056  
H -1.0299    -1.07017  -1.33707    -0.149261  -0.23044    0.662523   
H -1.87203   -1.11944   1.6427      0.088836  -0.105249  -0.051022   
H -2.03224   -2.90119  -1.69124     0.455554  -0.332111   0.609656   
H -2.03111   -5.36421  -1.90847    -0.0456388  0.156824  -0.545028   
H -2.34683   -5.79037   2.25167    -0.0430138 -0.399955   0.146343   
H -2.03478   -3.40244   2.53437    -0.098063   0.0863352  0.751503   
H -0.0041105  0.836607 -2.08036     0.291976  -0.914572  -0.680864   
H  0.57381    3.10876  -1.91671    -0.03276    0.335267  -0.51578    
36
Energy=-232.762903473 Properties=species:S:1:pos:R:3:forces:R:3
C -2.45923    1.09376     5.46723   0.385361     0.100612   -0.607926 
N -1.39823    0.294875    4.87508   0.463614     0.203354    1.5675   
C -0.799157  -0.679762    5.74641   1.33897      0.291094   -0.250155 
C -1.31053    0.144213    3.53449  -0.0361809   -1.54977    -2.6965   
C -0.774811   1.14844     2.7004    0.233499    -0.089195    0.947247 
C -0.70707    1.01857     1.34877  -0.516346    -0.421898   -0.889528 
C -1.16801   -0.141262    0.696715  0.664873     0.17025     0.485752 
C -1.13072   -0.347425   -0.730352 -0.111454    -0.632935    0.420634 
C -1.06311    0.603187   -1.65696   0.113514    -0.278434    0.600014 
C -1.0169     0.253399   -3.05899  -0.417277    -0.0717862  -1.66482  
C -2.19053    0.172772   -3.82629  -0.548155    -0.39828     0.794315 
C -2.13725   -0.00657401 -5.18564  -1.03763     -0.00826068 -0.371786 
C -0.961612  -0.205743   -5.84089   1.23728      0.502224   -0.215832 
N -0.855288  -0.327335   -7.26571   0.147574    -0.736612   -0.273908 
O -0.0430841 -1.13582    -7.66685   0.338379    -0.0782313   0.0661818
O -1.56124    0.317764   -8.00051  -0.494724     0.44428     0.258421 
C  0.20981   -0.20948    -5.10224   0.449532    -0.327286    0.187567 
C  0.178428  -0.00597288 -3.74593  -0.731494     0.613329    0.51323  
C -1.51493   -1.21733     1.50286  -0.28601      0.544336    1.57644  
C -1.63121   -1.11121     2.88723   0.241992     2.39749    -0.154033 
H -3.43306    0.677743    5.225    -0.373754    -0.17402     0.0232112
H -2.36128    2.0437      4.95978  -0.331076     0.573358    0.16938  
H -2.40746    1.22321     6.55649   0.404628    -0.164673   -0.45766  
H  0.142321  -1.19742     5.35538  -1.52744      0.685006    0.0767022
H -0.483189  -0.0773927   6.58331   0.419251     0.00147893  0.706565 
H -1.52282   -1.35983     6.10516  -0.64066     -1.3129      0.344001 
H -0.258274   2.00722     3.11675  -0.517593     0.0257136   0.31428  
H -0.31439    1.83775     0.774177  0.122118     0.0688183  -0.186172 
H -1.20159   -1.42171    -0.958501  0.058302     0.625615   -0.42423  
H -1.0296     1.6447     -1.35623   0.000893363 -0.0913047  -0.247305 
H -3.18122    0.109855   -3.34797   0.642275     0.532948   -0.129978 
H -3.00754   -0.0173674  -5.81116  -0.579238     0.0023457   0.0958992
H  1.16214   -0.38788    -5.55714   0.216703    -0.0663791  -0.363344 
H  1.06999    0.047601   -3.17357   0.70146     -0.0854832   0.214046 
H -1.80215   -2.15528     1.12352  -0.227115    -0.828091   -0.818254 
H -2.13221   -1.87516     3.4335    0.195936    -0.466714    0.390048 
36
Energy=-232.600572598 Properties=species:S:1:pos:R:3:forces:R:3
C -5.9918    2.56616   -1.43975    -0.552676   -0.285073   0.452898 
N -5.86042   1.21649   -0.911374   -1.20571     1.45701   -0.66673  
C -6.93641   0.324244  -1.24244     1.34012    -1.01078   -1.23365  
C -4.63192   0.776585  -0.55807     2.58324    -2.26084   -0.0810401
C -4.02493   1.14608    0.661036   -1.23383    -0.222935  -0.200217 
C -2.77907   0.731696   1.01388     1.42353    -0.387018  -0.405712 
C -2.0164   -0.10408    0.17563    -0.428434    1.07924   -0.684693 
C -0.593908 -0.433681   0.29383    -0.625354   -1.17398    1.39326  
C  0.539487  0.235689   0.10892    -0.606454    0.449468  -0.140121 
C  1.84488  -0.282567   0.442118    0.773027   -0.439099   0.716404 
C  2.04155  -0.977799   1.64653    -0.653369    0.321597   0.547488 
C  3.25585  -1.54035    1.94962    -0.163895   -0.535729   1.00156  
C  4.34535  -1.37691    1.15125     0.865776    0.387392  -1.35648  
N  5.62386  -1.97633    1.39916    -0.116373   -0.607213   0.423044 
O  5.63097  -3.02248    2.01539    -0.243662   -0.169248   0.279496 
O  6.62505  -1.45417    0.975579    0.0971392   0.539069  -0.357225 
C  4.20522  -0.630638  -0.00688839 -0.00886235  0.554488  -0.409016 
C  2.9925   -0.0822864 -0.339444   -0.84628    -0.338232   0.204673 
C -2.66225  -0.639193  -0.931019   -1.32889     0.838888  -0.26473  
C -3.9224   -0.211737  -1.344      -0.045612    1.76902    1.72139  
H -5.85109   3.30033   -0.651528    0.151994    0.160397   0.164342 
H -7.03399   2.57488   -1.72826    -0.17346     0.635469  -0.380382 
H -5.34827   2.84767   -2.28386    -0.0109192  -0.42554    0.0780307
H -7.12296   0.126474  -2.353       0.135142    0.526703   1.07209  
H -6.64301  -0.621735  -0.815676   -0.0722888  -0.589497   0.0980689
H -7.80315   0.643565  -0.730901   -1.15759     0.431081   0.179142 
H -4.5872    1.65775    1.43544    -0.0960538   0.339959  -0.476162 
H -2.36817   1.07809    1.94478     0.240685    0.0212399  0.147709 
H -0.641666 -1.46312    0.679989    1.05426     0.105075  -0.128982 
H  0.510106  1.2364    -0.308247   -0.0299818  -0.0321634 -0.05212  
H  1.27674  -0.971704   2.43979     0.186929   -0.272593  -0.763977 
H  3.4287   -2.12472    2.83135    -0.280316   -0.107043   0.490528 
H  5.03202  -0.444478  -0.66068     0.413134   -0.0792755 -0.0830151
H  2.85485   0.446362  -1.24881     0.152279    0.402878  -0.624394 
H -2.21379  -1.33115   -1.58389     0.886553   -0.674916  -0.437304 
H -4.26925  -0.460525  -2.31911    -0.4238     -0.407798  -0.224167 
36
Energy=-231.765183908 Properties=species:S:1:pos:R:3:forces:R:3
C -4.92699  -2.0171    -3.78833    0.309225  -0.495601     0.250124  
N -4.62211  -2.49883   -2.4498    -1.34092   -0.0236172   -0.0130418 
C -4.78263  -3.90749   -2.20905   -0.815727   0.190291     1.12519   
C -3.83056  -1.76109   -1.6394     2.42525    0.586413     1.91152   
C -4.30299  -0.608842  -0.97584   -0.47255   -0.956775    -0.154303  
C -3.5084    0.155661  -0.180514   1.61835    0.841423     0.783874  
C -2.15415  -0.165409   0.0333992  2.21637   -1.01482     -1.62891   
C -0.923186  0.525554   0.568317  -3.68683    1.02364      1.73887   
C  0.366359  0.740727   0.328306  -1.13429   -0.544767    -0.332473  
C  1.16006   1.51362    1.25867    1.16729    0.0847595    0.528712  
C  2.4519    1.07954    1.59833   -0.132888  -0.879382    -0.0815745 
C  3.29064   1.86793    2.34519    0.967476  -0.508649     0.138571  
C  2.88664   3.05757    2.86738   -0.949265   1.05417      0.145242  
N  3.73881   3.93204    3.61878    0.734478   0.34464     -0.134244  
O  4.74707   4.32481    3.06799    0.132416  -0.269489    -0.259733  
O  3.42114   4.27098    4.73173   -0.559041  -0.143524     0.2705    
C  1.59184   3.47963    2.61599   -0.535266   0.0537371    0.247139  
C  0.747261  2.71701    1.84978    0.224896  -0.657151    -0.779689  
C -1.71842  -1.39411   -0.444699  -1.56539   -1.17985     -1.73252   
C -2.49024  -2.18627   -1.29207   -1.73072    1.49993     -0.135654  
H -5.44111  -2.80162   -4.33631   -0.117894  -0.0204599   -0.0139761 
H -3.947    -1.88492   -4.22608    0.180408   0.450748    -0.834832  
H -5.52231  -1.09827   -3.87345    0.239469  -0.193993     0.489489  
H -4.64285  -4.25786   -1.12973    0.208191   0.854116    -1.47205   
H -5.82423  -4.06327   -2.44121   -0.648375  -0.588385     0.0172786 
H -4.21941  -4.47275   -2.90053    0.967837  -1.01484     -0.504651  
H -5.36075  -0.36724   -0.95511    0.130989  -0.0395841   -0.571682  
H -3.92896   1.03704    0.268612   0.0212084  0.30345      0.121742  
H -1.44892   0.889532   1.46402    1.37606    0.903695     0.53451   
H  0.824363  0.321015  -0.560734   0.167767   0.0782237    0.180293  
H  2.7771    0.0459195  1.39807   -0.170113   0.728678    -0.372632  
H  4.301     1.59554    2.57708    0.31086   -0.511209    -0.0696362 
H  1.20807   4.39269    3.02188    0.0526725  0.344301     0.221118  
H -0.229116  3.05053    1.60319   -0.625995   0.369671    -0.00119759
H -0.749624 -1.76857   -0.279266   1.05289   -0.000625137  0.349222  
H -2.03326  -2.98488   -1.82726   -0.0188263 -0.669173     0.0394015 
36
Energy=-233.552083402 Properties=species:S:1:pos:R:3:forces:R:3
C  2.19643   2.32571   5.17295  -0.509135   1.0463    -1.56257   
N  3.11494   1.85126   4.12766   0.0351109 -0.469277   1.4899    
C  4.2191    1.19841   4.82731   0.989595   0.775986  -1.23823   
C  2.64125   1.27962   2.96261  -0.320472  -0.0574652  0.548407  
C  1.57061   1.84914   2.2514   -0.26969    0.610026  -0.08807   
C  1.16654   1.33134   1.04341   0.485843  -0.548433  -0.0252927 
C  1.78466   0.157837  0.517804 -0.378224   1.3476     0.746417  
C  1.44087  -0.395253 -0.734742 -0.702403  -0.451426  -1.53281   
C  0.225179 -0.208738 -1.31134   0.832021  -0.638792  -0.946323  
C -0.187828 -0.769905 -2.59965   0.572678  -0.0262096  0.895383  
C  0.638464 -1.57939  -3.38254   0.22364   -0.23924    0.399314  
C  0.223103 -2.19365  -4.54105  -0.458697   0.612542   0.380479  
C -1.07692  -1.96741  -4.96068  -0.888581   1.14792    0.0980862 
N -1.56209  -2.52118  -6.19616   0.935723  -0.303386   0.214843  
O -0.735367 -3.10304  -6.88579  -0.263642   0.123782   0.0815666 
O -2.73057  -2.4095   -6.48057  -0.376504   0.178429   0.0228966 
C -1.89195  -1.03901  -4.24514   0.632067  -1.58056   -1.20116   
C -1.46968  -0.524789 -3.06917  -0.433447   1.14759    0.486314  
C  2.79524  -0.422531  1.26205   0.556271   0.188219   0.307073  
C  3.22073   0.112867  2.46131  -0.0206836 -0.1652    -0.481907  
H  2.71391   2.24833   6.10224  -0.0958502 -0.143098   0.635801  
H  1.26227   1.75509   5.13534   0.10422    0.145861   0.279841  
H  1.97461   3.40727   5.01902  -0.0580062 -0.59925   -0.00836111
H  3.96157   0.445855  5.56493  -0.279221  -0.196998  -0.0979929 
H  4.85976   0.792627  4.04022   0.248987  -0.089148   0.522613  
H  4.81905   1.98239   5.31155  -0.23381   -0.112583   0.0787253 
H  1.05853   2.77188   2.57675   0.55782   -0.627964   0.100143  
H  0.427355  1.89384   0.488283  0.0148677 -0.310671  -0.0454965 
H  2.19859  -1.00499  -1.26563  -0.511288   0.356081   0.612716  
H -0.496872  0.394445 -0.81078  -0.392518   0.167421   0.189169  
H  1.61908  -1.77133  -2.99992   0.406531  -0.0962307 -0.162224  
H  0.876492 -2.76679  -5.14288   0.449691  -0.568462  -0.297927  
H -2.82921  -0.806551 -4.67564  -0.801014   0.15043   -0.184765  
H -2.09225   0.197297 -2.53808   0.0640708 -0.304065  -0.0978118 
H  3.2818   -1.28308   0.838702  0.118592  -0.256201   0.148564  
H  4.0295   -0.357317  3.00052  -0.234541  -0.213527  -0.26731   
36
Energy=-232.509186212 Properties=species:S:1:pos:R:3:forces:R:3
C  4.22237   -3.18655   -3.92655    0.516801   0.493944    0.444654 
N  4.28949   -2.66525   -2.55278    1.21864    0.00986487 -0.805312 
C  5.68181   -2.3281    -2.26402   -0.140992  -1.34082     0.81936  
C  3.31191   -1.8273    -2.05212   -0.0846045  0.103914   -0.585021 
C  1.94784   -2.07158   -2.28901   -0.0932113 -0.404504   -0.128112 
C  0.976382  -1.29041   -1.70879   -0.136027   1.16762     1.0561   
C  1.3369    -0.168036  -0.905205   0.986809  -1.11091     0.589812 
C  0.640325   0.727231   0.0164593 -3.18987    0.297903   -0.109627 
C  0.392507   0.640555   1.34921   -0.3207    -0.523856   -0.451218 
C -0.671688   1.29054    2.14034    1.25708    0.95666    -0.840848 
C -0.768795   1.31002    3.53359    0.876583  -0.424365   -0.385534 
C -1.61867    2.14228    4.22426   -0.50263    0.0187396  -0.921787 
C -2.43883    2.98112    3.48872   -0.0682697 -0.335521   -1.35658  
N -3.38805    3.84185    4.14206   -0.659     -0.392534    0.599257 
O -4.26356    3.27331    4.78071    0.460012   0.21982    -0.240531 
O -3.28127    5.04129    4.049      0.167525  -0.00223452 -0.284793 
C -2.44731    2.87974    2.0647    -0.347657   0.844531    2.14367  
C -1.53775    2.10825    1.42974   -0.448081  -0.49722    -0.996149 
C  2.68425    0.091394  -0.733945   0.901708  -0.623916   -0.344965 
C  3.66038   -0.709028  -1.2929     0.0731009  0.0340217   0.0621304
H  3.40065   -2.69851   -4.39977   -0.76617   -0.135542   -0.609726 
H  4.15722   -4.27984   -3.93887   -0.131026   0.26263    -0.0128226
H  5.14142   -2.86553   -4.46965   -0.608923  -0.339692    0.214775 
H  6.0468    -1.37066   -2.62016   -0.168374   0.230161   -0.122555 
H  5.79908   -2.43013   -1.18215    0.229975   0.363612    0.0306327
H  6.29826   -3.12885   -2.69743   -0.090813   0.2732      0.0868493
H  1.58677   -2.93439   -2.87615    0.55043    0.522333    0.335738 
H -0.0501508 -1.61211   -1.82586   -0.0441349  0.355238    0.0569417
H  0.0763217  1.46563   -0.58721    0.0779647 -0.0965615   0.562371 
H  0.949104  -0.0551626  1.93395    0.451258  -0.636448    0.156558 
H -0.0842044  0.685148   4.06812    0.178786  -0.275962    0.365764 
H -1.70923    2.11078    5.27707    0.152733   0.0379468   0.768766 
H -3.17829    3.45026    1.55676   -0.424906   0.506674   -0.542684 
H -1.56307    2.02362    0.341966  -0.0331371  0.223317    0.414262 
H  2.94609    0.91528   -0.0942788  0.31228    0.141232   -0.015835 
H  4.7019    -0.486085  -1.11548   -0.153155   0.0767333   0.0464617
36
Energy=-232.625126822 Properties=species:S:1:pos:R:3:forces:R:3
C  5.90776  -3.48595   -0.834812  -1.04176    0.4234     -0.892854 
N  5.30559  -2.20637   -1.23947    0.857894   0.488651   -0.323768 
C  5.64761  -1.92197   -2.63477    0.0796549 -1.59485     0.177071 
C  4.05817  -1.81033   -0.797219   0.0419751 -0.667122    0.163636 
C  3.67045  -1.97818    0.543659   0.217957  -0.0330457   0.286625 
C  2.46635  -1.49536    0.999365  -1.19675    0.855126   -0.491463 
C  1.55157  -0.871393   0.0997683  1.31867    0.766195   -0.476286 
C  0.329751 -0.0767335  0.222089  -1.80913   -0.026928    2.88305  
C  0.117893  1.26176    0.315281   0.403877  -0.44071     0.3111   
C -1.03783   2.0025     0.857701  -0.311544  -1.24074    -1.29428  
C -1.47949   3.24339    0.39285    0.66143   -0.254063   -0.507021 
C -2.6997    3.787      0.720825   0.338077  -0.649646    0.681122 
C -3.51415   3.07122    1.58202    0.670918  -0.304868    0.775363 
N -4.77032   3.63257    2.00224   -0.372023  -1.15388     0.344945 
O -5.64555   2.81295    2.24677    0.147672   0.296122   -0.024077 
O -4.89977   4.82681    2.12769    0.280938   0.184522   -0.284056 
C -3.02369   1.86622    2.16991   -1.5049     1.6618     -0.651632 
C -1.85497   1.33036    1.75446    0.672666  -0.720989    0.76102  
C  1.92601  -0.770284  -1.22748    1.04352   -0.263898   -0.488239 
C  3.14666  -1.22938   -1.68042   -0.016616   0.0357751  -0.0900106
H  5.61257  -3.67207    0.17294    0.233353  -0.172146    0.673434 
H  6.99251  -3.47896   -0.986336  -0.350294   0.0992642   0.233903 
H  5.45364  -4.29272   -1.45574    0.387499   0.169269    0.168905 
H  5.4587   -0.943043  -3.06227    0.0709648  0.0819809   0.625763 
H  6.69891  -2.20747   -2.72342    0.0315743  0.470806   -0.204483 
H  5.09444  -2.6766    -3.21234   -0.0142928  0.175468   -0.572478 
H  4.33127  -2.42566    1.30695   -0.29226    0.27392    -0.715232 
H  2.28851  -1.54115    2.06578   -0.337349   0.00677393 -0.124098 
H -0.494887 -0.7698     0.481664  -0.0960313  0.645845   -0.056207 
H  0.903991  1.92915    0.0462238  0.758409   0.238001   -0.242481 
H -0.845355  3.74276   -0.309543   0.210299   0.361178   -0.254671 
H -2.99718   4.74738    0.394062  -0.240343   0.61356    -0.435692 
H -3.6311    1.42469    2.91417   -0.463822  -0.498654    0.497324 
H -1.47987   0.41828    2.22186   -0.233782   0.213948   -0.213812 
H  1.24733  -0.262942  -1.88968    0.0269249 -0.0485454  -0.341806 
H  3.4111   -1.10993   -2.72049   -0.173374   0.00847909  0.101378 
36
Energy=-232.693264854 Properties=species:S:1:pos:R:3:forces:R:3
C  0.112933  -5.47111  -1.48581    0.397874  -0.228797   0.818958  
N  0.847843  -4.78626  -0.411516   0.796775  -0.431549  -0.00560304
C  1.97626   -5.60715   0.0282736 -0.818409  -1.19048   -0.409949  
C  1.05178   -3.42032  -0.444947  -0.159545  -0.155903  -0.556074  
C  0.023951  -2.53643  -0.817458  -0.547182  -0.0649918 -0.0557181 
C  0.203081  -1.17452  -0.756245   0.817007   0.470526   0.593799  
C  1.46538   -0.628636 -0.376698  -1.02282   -1.03886    0.482527  
C  1.7566     0.729452 -0.0331943 -0.912708   2.16116   -0.739616  
C  0.863835   1.57557   0.543171   1.28941   -0.434631  -1.65752   
C  1.04696    3.03189   0.579338  -0.176195   0.12975    0.359558  
C  1.09855    3.90465  -0.509964  -0.276298  -1.11818   -0.116029  
C  1.16596    5.27277  -0.384659  -0.0188026 -0.155758   1.00744   
C  1.21441    5.8017    0.89409    0.149327  -0.910403   0.72556   
N  1.33044    7.22249   1.08686    0.913879   0.259602   0.45866   
O  2.3814     7.59063   1.59437   -0.466605  -0.131241  -0.0717458 
O  0.440997   7.96476   0.74532   -0.146834  -0.278971  -0.193201  
C  1.29623    4.91982   2.01381   -0.195574   2.05487   -1.26275   
C  1.14349    3.58779   1.84635    0.403801  -0.772793   0.660111  
C  2.4819    -1.51532  -0.0726017  0.111667  -0.749081  -0.0950029 
C  2.29467   -2.8827   -0.106453   0.0299585  0.510223   0.0821412 
H  0.251644  -4.88618  -2.36669   -0.460827   0.393749  -0.863057  
H -0.93723   -5.62814  -1.21711    0.216136   0.14794   -0.169452  
H  0.59637   -6.45725  -1.67679   -0.681323   0.583749   0.146423  
H  2.90879   -5.12198   0.296111  -0.438591  -0.240413   0.104363  
H  1.59532   -6.23087   0.840954   0.304004   0.0667627  0.285264  
H  2.16098   -6.30059  -0.804837   0.669816   0.0597938  0.320162  
H -0.988373  -2.87821  -1.09661    0.8145    -0.119385   0.173472  
H -0.666682  -0.554497 -0.929583   0.293098   0.221586  -0.12029   
H  2.70812    1.13957  -0.425833  -0.559337  -0.253665   0.427674  
H -0.0424555  1.17877   0.939306  -0.428533  -0.0667622  0.238554  
H  1.00795    3.46242  -1.48006    0.136418  -0.083178  -0.462501  
H  1.2487     5.91389  -1.22115   -0.161724   0.381533  -0.680878  
H  1.45755    5.37024   2.95664    0.0127743  0.239641   0.814182  
H  1.22478    2.92016   2.70584   -0.190868   0.241729  -0.198783  
H  3.41725   -1.09456   0.250819   0.279503  -0.112379  -0.00751289
H  3.10753   -3.54111   0.161277   0.0262292  0.61481   -0.033175  
36
Energy=-232.995180341 Properties=species:S:1:pos:R:3:forces:R:3
C -2.62738  -1.98947    3.89881   0.868888    1.93942   -0.614559 
N -1.23695  -2.2805     3.51988  -1.33523    -0.928737   0.583072 
C -1.06993  -3.71262    3.75726   1.70681     0.315579   0.172083 
C -0.650774 -1.70746    2.40789  -0.645294   -0.130949  -0.0961167
C -0.795819 -0.337165   2.12914  -0.14024     0.435952   0.316838 
C -0.131948  0.246312   1.07583   0.82282    -0.503343  -0.419318 
C  0.667815 -0.54532    0.198824 -0.206269    0.270109   1.49131  
C  1.5878   -0.0667104 -0.783074  0.111766    1.91307   -1.45297  
C  2.20368   1.14171   -0.708522 -1.34588    -1.24785   -1.08658  
C  2.87183   1.77575   -1.85296   0.4108      0.227154   0.229381 
C  2.27584   2.34932   -2.97846  -0.615302   -0.234052   0.812176 
C  2.9785    3.02491   -3.94895   0.63031    -0.398989   0.524832 
C  4.35338   3.11006   -3.80835   0.84528    -1.01957    0.67772  
N  5.16178   3.74159   -4.81638  -0.848998    0.239827  -0.328599 
O  4.56697   4.15037   -5.80466   0.281354   -0.126571   0.27395  
O  6.35107   3.85641   -4.63993   0.244462   -0.106281   0.160714 
C  4.99163   2.41718   -2.73562  -0.322061    1.44195   -1.6791   
C  4.25449   1.83734   -1.76296   0.421983   -0.830883   0.618222 
C  0.748911 -1.90182    0.454426 -0.317813   -0.478096   0.424656 
C  0.105507 -2.48384    1.5283    0.278189    0.32151   -0.410768 
H -2.82124  -2.49061    4.82001  -0.29169    -0.404456   0.404143 
H -3.30007  -2.2797     3.08459  -0.143334   -0.0355861  0.274665 
H -2.73869  -0.898366   4.09821  -0.0516775  -0.624855  -0.257917 
H -1.93666  -4.34673    3.60414  -0.153956    0.201456  -0.26718  
H -0.23537  -4.00393    3.11442  -0.428318   -0.690114   0.60079  
H -0.703806 -3.85042    4.78489  -0.304806    0.0316617 -0.016756 
H -1.37417   0.347593   2.77424   0.279605   -0.741222  -0.284104 
H -0.18299   1.32435    0.997143  0.0229746  -0.123546  -0.361387 
H  1.66454  -0.651011  -1.7214    0.0834039   0.340992   0.67737  
H  2.14738   1.69497    0.200583  0.0663924   0.3367     0.36391  
H  1.20778   2.30691   -3.02632  -0.432807   -0.0831816 -0.202403 
H  2.5146    3.41378   -4.81566  -0.416911    0.437348  -0.497026 
H  6.04884   2.40902   -2.74377   0.833738    0.0385395  0.139047 
H  4.75098   1.29527   -0.956288 -0.110857    0.295233  -0.153794 
H  1.38583  -2.48321   -0.188099 -0.00261904 -0.29463   -0.0661229
H  0.213578 -3.54322    1.70709   0.205281    0.2164    -0.550177 
36
Energy=-232.736884914 Properties=species:S:1:pos:R:3:forces:R:3
C -3.978    -1.95578   2.10828    2.07866   -0.293582   0.233776 
N -3.28223  -1.75999   0.827846  -0.433312   0.922302   0.173021 
C -4.18348  -1.03528  -0.0674379 -1.16477   -0.938635   0.466281 
C -1.94306  -1.42712   0.762147  -0.261262   0.132398   0.653982 
C -0.987825 -2.07731   1.56291    0.19392   -0.503797   0.0612398
C  0.353802 -1.80993   1.42446    0.902716   0.578567  -0.833244 
C  0.800315 -0.811906  0.507942  -0.415923   1.4748    -0.335468 
C  2.06922  -0.176642  0.148167   1.90148   -2.26159    1.39767  
C  2.49588   0.993822 -0.393237   0.153475  -1.16244    0.586491 
C  3.89615   1.33774  -0.650514  -0.72284   -0.839588   0.0944919
C  4.95978   0.473718 -0.380103  -0.284108  -0.465086  -0.11537  
C  6.26552   0.748646 -0.713905  -0.678447   0.644389   0.029733 
C  6.53341   1.96248  -1.32396   -0.389201   0.705185   0.476813 
N  7.89293   2.31652  -1.63385   -0.697688   0.928763  -0.57607  
O  8.01647   3.18468  -2.48747    0.173447  -0.15201    0.128507 
O  8.81417   1.7989   -1.04895   -0.0435878 -0.407216   0.170853 
C  5.4795    2.91158  -1.48726    1.93227   -1.07181   -0.310809 
C  4.20113   2.56493  -1.22029   -0.982973   0.802513   0.353377 
C -0.159748 -0.140793 -0.226831  -1.80698   -0.21515   -0.160145 
C -1.50487  -0.428359 -0.108978   0.422116  -0.0566221 -0.370354 
H -4.76125  -2.66213   1.95041   -0.729212  -0.24156   -0.0444478
H -4.32144  -0.989721  2.49361   -0.104532  -0.250069   0.124137 
H -3.27447  -2.41601   2.84033   -0.459444   0.420978  -0.402123 
H -3.83338  -0.113383 -0.519415  -0.172718  -0.251234   0.147182 
H -4.51154  -1.75703  -0.819799   0.109713   0.254971  -0.361806 
H -5.07789  -0.820392  0.534971   0.0668477  0.298743  -0.414921 
H -1.24927  -2.87955   2.27537   -0.077617   0.602836  -0.563088 
H  1.0412   -2.4377    1.97615    0.196452   0.334489   0.0447357
H  2.81942  -0.939557  0.436102   0.385703   0.724947  -0.218225 
H  1.7762    1.73619  -0.65149   -0.209975   0.520634  -0.13419  
H  4.70722  -0.474866  0.0456374  0.152947  -0.311952   0.260403 
H  7.06219   0.101331 -0.461091   0.521509  -0.593217   0.0310993
H  5.75826   3.86783  -1.84181    0.0870571  0.7287    -0.392831 
H  3.4045    3.30251  -1.33172    0.230491  -0.190965  -0.123127 
H  0.189183  0.581137 -0.943477  -0.40103    0.112778  -0.0317772
H -2.22111   0.102188 -0.718442   0.526815   0.01853   -0.0457939
36
Energy=-232.451161434 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0279854  3.68248  -4.52136  -0.850196    -1.2102     1.32005  
N  1.11164    3.08711  -3.72528  -0.111246     1.74531   -0.301147 
C  2.11541    4.13914  -3.58179   1.11808     -1.38165   -0.451697 
C  0.870224   2.25738  -2.64743  -0.526917     0.408857   0.0346804
C -0.0934338  1.23582  -2.71245  -0.0953754   -0.131941  -0.393217 
C -0.261858   0.352665 -1.67211   0.601267    -0.387274   1.43288  
C  0.494937   0.49847  -0.471512  1.35515      0.272552  -0.708745 
C  0.752649  -0.288644  0.73806  -2.15715     -2.35841    0.611208 
C  1.78596   -1.07423   1.1384   -0.892382    -0.121999  -1.02971  
C  1.71632   -2.16671   2.12788   0.185125     1.26235    0.443069 
C  2.36967   -3.40102   2.10471   0.425522     0.803783  -0.760261 
C  2.40971   -4.25958   3.17862  -0.814488     0.593013   0.229598 
C  1.7385    -3.88398   4.33002  -1.02064      0.952456  -0.0129429
N  1.68895   -4.75429   5.474     0.000137349 -0.779811  -0.425137 
O  1.48871   -5.93749   5.2341    0.159963     0.423337   0.0576   
O  1.85465   -4.30125   6.58126  -0.110923     0.347101   0.0552491
C  0.956661  -2.68945   4.32646   1.18022     -1.79691    0.81113  
C  1.01476   -1.83859   3.27845  -1.10075      0.481565  -0.159387 
C  1.39447    1.54646  -0.404066  0.437719     0.857333  -1.00102  
C  1.58454    2.41668  -1.45883   0.0304922   -0.054271   0.171174 
H  0.132214   3.34383  -5.52724   0.0962406    0.153429  -0.870348 
H  0.0414577  4.77258  -4.41553  -0.115172    -0.30737   -0.228351 
H -0.946072   3.2877   -4.14985   0.454824     0.38969   -0.213968 
H  1.79042    5.07661  -3.14331  -0.243754    -0.0119296  0.250493 
H  2.93168    3.68655  -3.01303   0.145559     0.488059  -0.110045 
H  2.53439    4.33759  -4.57884  -0.266167     0.100914   0.10918  
H -0.699382   1.04024  -3.61473   0.549657     0.378879   0.492964 
H -0.925063  -0.485834 -1.83957  -0.0146193    0.0266721  0.357378 
H -0.210658  -0.350813  1.28205   0.464273    -0.519544   0.12915  
H  2.71888   -1.0001    0.628605  0.454586    -0.0791872 -0.605589 
H  2.9187    -3.63338   1.21622   0.196848    -0.273655  -0.358786 
H  2.8721    -5.20885   3.12682   0.513601    -0.580058  -0.0585217
H  0.364637  -2.51209   5.18429  -0.382647     0.331877   0.693529 
H  0.400379  -0.936597  3.27733   0.335837    -0.219279   0.168747 
H  1.98858    1.62415   0.488971  0.148702     0.324698   0.0522765
H  2.31422    3.20818  -1.37499  -0.151362    -0.128385   0.268521 
36
Energy=-233.215350178 Properties=species:S:1:pos:R:3:forces:R:3
C  4.38424   -2.70637    3.93937   0.0836986   0.82314   -1.75186  
N  3.42803   -3.20998    2.94258  -0.402306   -0.357969   0.147139 
C  2.64321   -4.28825    3.54555   1.04755     0.153416   1.16623  
C  2.75962   -2.36035    2.08244   0.266994    0.408601   0.461056 
C  3.43032   -1.32254    1.41194   0.556894    0.0661034 -0.22587  
C  2.78136   -0.541608   0.484782 -0.829195   -0.238654  -0.0216762
C  1.38909   -0.725658   0.233481  1.78251    -0.209382   0.848918 
C  0.657333   0.0521589 -0.691769 -0.710351    1.85796   -2.00301  
C  0.838298   1.38627   -0.872197 -0.0710628  -0.912914  -0.236662 
C  0.169262   2.28758   -1.81844  -0.430627   -0.992621  -0.502048 
C  0.274688   2.10104   -3.19867   0.0261081  -0.656817   0.313618 
C -0.474411   2.79705   -4.11867  -0.164157    0.39822    0.718821 
C -1.35628    3.75235   -3.6422    0.27611     0.84878    1.18692  
N -2.11689    4.56895   -4.54949  -0.03443    -0.840454  -0.488723 
O -2.29152    4.10953   -5.67022   0.130412    0.22784    0.326713 
O -2.55916    5.62654   -4.1692   -0.0171071   0.228361   0.246105 
C -1.38049    4.04819   -2.24574  -0.450146   -0.0804882 -2.15694  
C -0.688347   3.28271   -1.3736    0.723735    0.317908   1.28816  
C  0.733662  -1.71174    0.947664  0.128907   -0.524189   0.0207214
C  1.39063   -2.51508    1.85814  -0.152656    0.174425  -0.414286 
H  4.78825   -3.55004    4.45157   0.162988   -0.380189   0.530082 
H  3.88701   -1.98401    4.59561   0.213574   -0.148069   0.169205 
H  5.23618   -2.20838    3.42085  -0.631702   -0.188476   0.317672 
H  1.67733   -4.54906    3.12627   0.563048   -0.0659651 -0.163922 
H  3.31351   -5.15053    3.58764  -0.254607   -0.257664  -0.191194 
H  2.50642   -3.97833    4.59164  -0.525759   -0.283308   0.0646757
H  4.5118    -1.13312    1.53056  -0.732134   -0.37668    0.155263 
H  3.3861     0.149281  -0.087861 -0.349079    0.148888   0.0145857
H -0.0757297 -0.480866  -1.32915   0.278627    0.427856   0.543742 
H  1.5579     1.89558   -0.273439  0.359561    0.184741   0.607881 
H  0.928792   1.32001   -3.52574   0.327073   -0.194131  -0.258278 
H -0.348336   2.67273   -5.16091  -0.00696241 -0.259086  -0.748002 
H -1.9771     4.86906   -1.94899  -0.545089    0.528671   0.354443 
H -0.699261   3.52711   -0.310018 -0.169095   -0.166088  -0.254931 
H -0.306003  -1.86946    0.722411 -0.244628   -0.0727604  0.193467 
H  0.847404  -3.28999    2.37809  -0.206698    0.410987  -0.258014 
36
Energy=-232.618055498 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79394  -1.28304   -1.36115  -0.515411   0.76568    0.794503   
N  5.93863  -1.20298   -0.167105  0.263807   0.615819   0.311122   
C  6.62293  -0.441941   0.878718  1.32873   -0.437204  -0.8234     
C  4.57023  -1.03728   -0.259456  0.340539   0.169678  -0.614366   
C  3.80908  -1.75149   -1.20127  -0.106889  -0.537494  -0.0842279  
C  2.43767  -1.65508   -1.22449  -1.02768    0.42165    0.772092   
C  1.76083  -0.77064   -0.332804  0.383726   1.49623   -0.0848826  
C  0.386317 -0.314298  -0.149913 -1.80639   -2.06745   -1.39736    
C -0.248101  0.837855   0.189504  0.3511    -0.622991   0.782205   
C -1.68907   1.01786    0.456152  0.798259  -0.329536  -1.06047    
C -2.30387   2.03664    1.18762   0.980543   0.255846  -0.224167   
C -3.66096   2.26088    1.18517   0.190086  -0.888083  -0.309442   
C -4.45439   1.40718    0.437521  0.220668  -1.32436   -0.340274   
N -5.88642   1.54051    0.434314  0.239022   0.548406   0.711038   
O -6.37472   2.09457    1.41012   0.0980516 -0.121763  -0.303386   
O -6.52282   1.12948   -0.506302  0.0362499 -0.28672   -0.268691   
C -3.85744   0.282659  -0.208465 -1.39544    1.54889    0.494659   
C -2.51322   0.151094  -0.246093  0.128595  -1.193      0.00736881 
C  2.53212  -0.0314245  0.545075  1.55764    0.0155083  0.338049   
C  3.90701  -0.148586   0.588336 -0.441461  -0.140889   0.241983   
H  6.17382  -1.59049   -2.17249  -0.0612698 -0.519638  -0.591485   
H  7.65768  -1.93445   -1.19     -0.354172   0.0739253 -0.0503492  
H  7.14955  -0.254317  -1.60184   0.0475878 -0.507943  -7.05272e-05
H  6.03666   0.136647   1.58459   0.249345  -0.497417  -0.128263   
H  7.27955  -1.15443    1.38449  -0.0991159  0.0895953  0.361669   
H  7.29716   0.235334   0.334874 -0.0347343  0.350942   0.460509   
H  4.25422  -2.47547   -1.90643  -0.0718048  0.559398   0.59192    
H  1.90709  -2.32887   -1.88437  -0.228303   0.325483  -0.0624545  
H -0.22029  -1.20725   -0.39973  -0.422859   0.579792   0.250946   
H  0.33437   1.70263    0.410022  0.446957   0.527812   0.123113   
H -1.65433   2.70598    1.71194   0.151955   0.314238   0.368676   
H -4.11153   3.00959    1.78018  -0.242518   0.679027   0.295333   
H -4.51967  -0.406628  -0.660307 -0.432313  -0.520533  -0.518895   
H -2.06676  -0.72078   -0.727309 -0.298485   0.405834  -0.03025    
H  2.01045   0.602224   1.23996   0.278699   0.207845   0.0942927  
H  4.47121   0.429076   1.30522  -0.552715   0.0434222 -0.107048   
36
Energy=-232.55893873 Properties=species:S:1:pos:R:3:forces:R:3
C  6.93985  -0.214224  -0.664742    0.157221  -0.932763   0.0502515
N  6.00221  -0.998267   0.153152    1.78924    0.431926   0.206827 
C  6.59892  -1.10094    1.48332    -1.28649   -1.2131     0.453857 
C  4.63716  -0.829389   0.0242045   0.307505   0.519742   0.0138437
C  4.03031  -0.717339  -1.23898     0.291021  -0.365545  -0.43293  
C  2.66293  -0.646311  -1.36494    -0.809921  -0.135892   0.913176 
C  1.83169  -0.615752  -0.205825    1.88413    0.840598  -0.836074 
C  0.419282 -0.392637  -0.130015   -2.71985    0.0847424 -1.15502  
C -0.293464  0.762592  -0.0791698   0.471795  -0.960592   0.944192 
C -1.759     0.881371   0.0476586   0.480374  -0.147022  -0.696892 
C -2.49264   1.85023    0.736153    1.16439    0.194837  -0.165978 
C -3.85385   2.00346    0.611131    0.144522  -0.768433  -0.581459 
C -4.52781   1.1264    -0.221847    0.623369  -0.778411  -0.258647 
N -5.95758   1.21213   -0.355152   -0.304806  -0.976408   0.195831 
O -6.5592    0.17196   -0.123405    0.164132   0.331419  -0.225894 
O -6.48808   2.25425   -0.657282    0.31561    0.217479   0.0762646
C -3.8141    0.0491384 -0.82874    -1.75588    1.41865    0.58677  
C -2.46699  -0.0113415 -0.743211    0.362228  -1.13141    0.0732996
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H  6.61705   0.80012   -0.599518   -0.100166   0.986192  -0.53521  
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H  6.9691   -2.12715    1.62087     0.204513   0.156038  -0.103886 
H  4.60062  -0.760463  -2.18366    -0.107619   0.0414905  0.843181 
H  2.25687  -0.694514  -2.36681    -0.258141   0.272427   0.195024 
H -0.123076 -1.35372   -0.2296     -0.0813415  0.534517   0.323325 
H  0.228475  1.68869   -0.00396453  0.428436   0.492427   0.0872594
H -1.93122   2.5407     1.33022     0.0945771  0.277249   0.41322  
H -4.39704   2.71427    1.17443    -0.269481   0.681722   0.297094 
H -4.39373  -0.663508  -1.35218    -0.345857  -0.540457  -0.554535 
H -1.93172  -0.847863  -1.19573    -0.251708   0.389079  -0.0823776
H  1.81491  -0.682541   1.89558     0.0452642  0.166649   0.290074 
H  4.26641  -0.826201   2.13862    -0.701507   0.0625021 -0.0115575
36
Energy=-232.816426758 Properties=species:S:1:pos:R:3:forces:R:3
C -4.16484   0.188142  -5.1853    0.753124   0.0196335  0.468496 
N -4.33052   0.603287  -3.79147  -1.66942    0.153548  -0.979323 
C -5.21236   1.74736   -3.64052   0.0929467  0.53842   -0.394816 
C -3.38492   0.347308  -2.83475   0.661369   0.112538   1.33416  
C -3.70496  -0.310876  -1.60622  -0.913969   1.38084   -1.23411  
C -2.78015  -0.384246  -0.618339  0.642885  -0.81099    1.39343  
C -1.48717   0.134246  -0.724566 -0.120997   1.0441    -0.798607 
C -0.544843  0.140332   0.351022  0.927377   0.470463   0.337325 
C -0.6632   -0.345405   1.60398  -0.101802  -0.36535    0.329815 
C  0.401796 -0.451064   2.56572   0.600486  -0.456119   0.358426 
C  1.73045  -0.0666911  2.32054   0.198062   0.491904   1.24862  
C  2.68836  -0.226437   3.32221   1.22587    0.378456  -0.799834 
C  2.45057  -0.892357   4.52045  -0.374566  -0.0636054 -0.352245 
N  3.45443  -1.13254    5.506     0.995022   0.635427  -0.841249 
O  4.55681  -0.647762   5.26685  -0.285782  -0.126042   0.174684 
O  3.21197  -1.79485    6.4855   -0.453243  -0.174358   0.185338 
C  1.16354  -1.3643     4.69983  -0.46963   -0.571371   1.13065  
C  0.181288 -1.13544    3.79536  -1.1157     0.227053  -1.17504  
C -1.18402   0.791247  -1.951     0.297587  -0.959202   0.716428 
C -2.06877   0.841503  -2.98256  -0.676503  -1.24079   -0.502288 
H -3.12417  -0.152166  -5.34541  -0.392016   0.47049   -0.207161 
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H -2.99349  -0.934776   0.307833 -0.166685   0.29388   -0.438345 
H  0.418374  0.65928    0.176237 -0.659609  -0.422943  -0.354464 
H -1.55578  -0.800812   2.00711  -0.34559    0.003841  -0.428645 
H  1.99412   0.526257   1.45774   0.0406005 -0.268905  -0.0411201
H  3.72256   0.130777   3.13735  -0.762016  -0.206872   0.132803 
H  0.882545 -1.91943    5.58881   0.320009   0.0760335  0.0543375
H -0.821305 -1.52722    4.00642   0.399942   0.248565  -0.141134 
H -0.201726  1.15549   -2.15092   0.541562   0.27401    0.252088 
H -1.7363    1.06992   -3.98359  -0.0340141  0.653542   0.0883193
36
Energy=-232.241647961 Properties=species:S:1:pos:R:3:forces:R:3
C -7.06456  -0.516134   0.967936   0.308353   -0.324586   -1.22744  
N -6.12041   0.220653   0.120209  -0.668796    1.49309     0.136196 
C -6.62471   0.653657  -1.17828   -0.71377     1.74908     0.489995 
C -4.76497   0.0507247  0.214544   2.01971    -0.146656    0.0258869
C -3.88037   1.13757    0.499428  -1.82011    -0.344743   -1.03577  
C -2.54004   0.959354   0.408149   1.5325      0.437096    0.448196 
C -1.93931  -0.254715   0.0659788 -0.997584   -0.134744   -0.958777 
C -0.526616 -0.34759   -0.148698   0.752712   -1.1534     -0.168919 
C  0.45193   0.580523  -0.178695  -0.198634   -0.137034    0.582367 
C  1.85619   0.260108  -0.142097   1.04908     0.474096   -0.0810299
C  2.43668  -0.941952   0.295223   0.569837    0.067227   -1.0511   
C  3.82254  -1.09453    0.24458    0.279455   -1.13243     0.819352 
C  4.70271  -0.065013  -0.0734506 -0.785652   -0.176862   -0.135561 
N  6.12183  -0.215875  -0.0500788  0.393573   -0.528488    1.19503  
O  6.57632  -0.775256   0.943886  -0.26952     0.0438269  -0.497247 
O  6.80523   0.226433  -0.941241  -0.247537    0.261845   -0.340259 
C  4.11884   1.14646   -0.394026   0.880071    0.961409   -0.57228  
C  2.7746    1.30217   -0.457719  -1.56417     0.0964095   0.208124 
C -2.83204  -1.32661   -0.219987   1.16183     0.36306     0.739058 
C -4.17987  -1.19926   -0.0912691 -0.603736    0.750818    1.26122  
H -8.00272  -0.634223   0.393175   0.238407    0.306512    0.684855 
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H -6.5742   -1.45795    0.919822  -0.237128   -1.58636     0.993919 
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H -5.94491   1.15092   -1.96028   -0.54768    -1.30725     1.52412  
H -7.30976  -0.0785465 -1.58256    0.408456   -0.618931   -0.700803 
H -4.28295   2.1473     0.597368  -0.0116002  -0.449617    0.319719 
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H  0.294063  1.64597   -0.0980771 -0.428133    0.00394721 -0.0655773
H  1.83722  -1.81975    0.48409   -0.0245287   0.153574    0.246759 
H  4.2663   -2.06748    0.540858  -0.371764    0.6656     -0.243834 
H  4.71851   2.01898   -0.631755   0.224866   -0.225222    0.0289032
H  2.37781   2.28756   -0.731209   0.118509   -0.488833    0.0903927
H -2.46572  -2.30795   -0.420775   0.501371   -0.373152   -0.288045 
H -4.81188  -2.07121   -0.0203009 -0.00888678 -0.102394   -0.665725 
36
Energy=-230.717502381 Properties=species:S:1:pos:R:3:forces:R:3
C -6.68116   -0.594487   1.75838   0.353031  -0.605756   0.146609   
N -5.62941   -1.58483    1.5081   -2.1927     0.182362  -0.750349   
C -5.62042   -2.72713    2.40521   0.352241   0.294849   0.793707   
C -4.48291   -1.20195    0.864719  1.83266   -0.389652  -0.879406   
C -4.02048   -1.85693   -0.319369 -1.07218   -0.221009   2.03695    
C -2.7955    -1.56333   -0.819154  2.67179    0.552271  -1.59095    
C -1.93214   -0.620466  -0.255638  1.53026    1.62891    3.34629    
C -0.442187  -0.0899381 -0.124958 -0.189052  -2.04631   -4.06047    
C  0.0185195  0.870885  -0.952251 -0.159979   2.78223    0.715932   
C  1.36544    1.50498   -1.07149   0.884206  -2.79545   -0.267514   
C  1.84785    2.72574   -1.57167   0.107248  -0.351073   0.944477   
C  3.21212    2.8749    -1.8226    0.19141    1.2011    -0.504532   
C  4.12953    1.83111   -1.75457  -0.727166  -0.165473  -0.0779009  
N  5.50711    1.9621    -2.10374   0.146431   1.47817   -0.100901   
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C  3.61786    0.606387  -1.36779   0.965673  -1.15821    0.25712    
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H  3.58992    3.86032   -2.16547  -0.323572  -0.688182   0.296075   
H  4.24568   -0.276659  -1.30868   0.258271   0.231643  -0.11607    
H  1.98228   -0.548066  -0.705146  0.28131    0.574313  -0.2199     
H -1.84497    0.803935   1.38548   0.475461   0.24387    0.224584   
H -4.09516    0.476105   2.12714   0.252757  -0.279819   0.537004   
36
Energy=-229.887214623 Properties=species:S:1:pos:R:3:forces:R:3
C -7.00413  -1.34687   -1.05365    0.880743   0.894106   0.525671  
N -5.89989  -1.4685    -0.0964833 -2.28099   -1.96876    0.848427  
C -6.2955   -1.2801     1.28825   -0.527813   0.29016    0.0396179 
C -4.58538  -1.30225   -0.442076   1.7013    -0.0717018 -0.00601755
C -3.60623  -2.32062   -0.220469  -1.7603     0.765263   0.523751  
C -2.29274  -2.04811   -0.412903   2.42382   -0.224477  -0.338023  
C -1.81164  -0.810465  -0.847316   0.0948562  4.65284    3.37546   
C -0.452478 -0.0858095 -0.189332   0.352033  -2.73786   -3.81022   
C  0.202181  1.05056    0.126771  -1.57557    0.0212794  2.26647   
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C  4.45687   1.62036    0.327415  -1.29215    0.682959   0.262773  
N  5.85979   1.85593    0.206673   1.24868   -1.09089    0.40291   
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H -1.53569  -2.83589   -0.300372  -0.361097   0.189668   0.307645  
H  0.204304 -0.851624  -0.647382   0.701261   0.0265044  1.26506   
H -0.267467  1.95083    0.494956  -0.976548   0.0976513 -0.146285  
H  1.85921   2.17142    2.46036   -0.131684   0.208175  -0.140169  
H  4.26992   2.51045    2.26404   -0.514379  -0.381032  -0.521656  
H  4.21194   0.729784  -1.62242    0.250352   0.120515   0.140379  
H  1.88985   0.354252  -1.45577    0.262147   0.247615   0.470961  
H -2.5323    1.14844   -1.45817    0.44698    0.489346   0.0996646 
H -4.85959   0.60479   -1.36291   -0.0599344  0.431478   0.505708  
36
Energy=-230.361996806 Properties=species:S:1:pos:R:3:forces:R:3
C -6.15671   -2.58047    2.28487    0.465449   0.0425469 -0.998137  
N -5.00172   -1.72523    2.56265   -2.03134    0.73941    0.657217  
C -5.37137   -0.555932   3.35432    1.55617    0.169042   1.09265   
C -3.95375   -1.61144    1.6887     1.59946    0.611785  -1.14081   
C -2.59929   -1.82721    2.09339   -2.059      0.37281    0.689187  
C -1.58533   -1.53182    1.24415    1.77003   -0.232569  -0.847484  
C -1.774     -1.03611   -0.0483654 -1.00468    4.54437    0.884757  
C -0.633698  -0.0522388 -0.549084  -0.0287067 -2.67525   -2.17633   
C -0.0981441  1.1699    -0.74761   -0.103201   0.106968   2.93137   
C  1.28388    1.50397   -1.18294   -0.60535   -0.785272  -2.70685   
C  2.30736    2.36558   -0.754842  -0.0896893 -1.01047    0.04692   
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N  4.62522    2.42993   -3.71548   -0.403818  -0.831707  -1.22499   
O  4.48342    2.07604   -4.88256    0.254865   0.283851   0.258748  
O  5.62179    2.96468   -3.29388   -0.168782   0.176599   0.526448  
C  2.44632    1.34794   -3.32608    0.279327  -0.635875  -1.47198   
C  1.4013     1.03496   -2.5228    -0.461022  -0.193209   0.639495  
C -3.12723   -0.82133   -0.436075   1.41073   -0.512202  -0.384446  
C -4.17166   -1.15184    0.369758  -0.0794604 -1.73416    0.750415  
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H -0.54393   -1.74465    1.52089   -0.414898   0.287788   0.189332  
H -0.189884  -0.831213  -1.20014    1.24019    0.362255   0.309476  
H -0.450485   2.08016   -0.285145  -0.844577  -0.0492671  0.50316   
H  2.35821    2.71489    0.265423  -0.23809    0.191667  -0.0583122 
H  4.24415    3.21544   -1.20349   -0.614023  -0.498865  -0.191588  
H  2.41425    0.954242  -4.33672    0.311424   0.178056  -0.00796425
H  0.592558   0.42081   -2.93751    0.43055    0.312616   0.24806   
H -3.3724    -0.512844  -1.42717    0.178532   0.472975  -0.497351  
H -5.16619   -1.26327   -0.0342959 -0.150884   0.629912   0.0529176 
36
Energy=-229.72043575 Properties=species:S:1:pos:R:3:forces:R:3
C -5.27364    2.21666   -3.63553  -0.306646 -0.244839   0.413479  
N -5.09148    0.939959  -2.93595  -0.88932   0.829277  -1.24672   
C -6.30204    0.457078  -2.28435   0.940153 -1.17916    0.543289  
C -3.85222    0.597402  -2.4649    1.57079  -1.06147    1.08968   
C -3.20302   -0.618249  -2.84651  -1.86285   1.13869    0.33065   
C -2.06233   -0.999686  -2.22209   2.53558  -1.31543    1.05135   
C -1.44229   -0.256332  -1.21466  -0.910498  2.28316    5.20455   
C -0.69184   -0.481094   0.281389  2.40934  -2.45282   -3.90618   
C  0.264222   0.23301    0.910553 -0.705389  1.39501   -0.649211  
C  1.36994   -0.0386063  1.83708  -0.396654 -3.24391    1.13331   
C  2.6351    -0.452129   1.38815   0.166873  0.782107   0.881473  
C  3.55079   -0.976696   2.30072   1.26148  -0.22198   -0.464662  
C  3.24216   -1.26634    3.6261   -0.725153 -0.0371058 -0.780378  
N  4.14773   -1.90271    4.52728   1.49685   0.448494  -0.0972788 
O  5.26159   -1.3901     4.59034  -0.52406  -0.247738  -0.109644  
O  3.82316   -2.87969    5.15737  -0.536035  0.0670879 -0.0461946 
C  1.9551    -0.956194   4.02438  -0.104948 -0.149889   1.39571   
C  1.07248   -0.349196   3.19503  -1.05026   0.815596  -1.23887   
C -2.10226    0.948964  -0.84129   0.362088 -0.0307223 -1.33756   
C -3.22046    1.38854   -1.47834  -0.291777  0.297185  -1.78497   
H -5.6711     2.04422   -4.65373   0.652321  0.0788368  0.182203  
H -4.44765    2.97198   -3.60708  -0.537733 -1.05903   -0.0860257 
H -6.10108    2.53981   -3.05185  -0.861274  1.66181    0.0544426 
H -5.91032   -0.390772  -1.72462  -0.198398 -0.200082   0.557107  
H -6.92841    1.06953   -1.54039   1.06676  -0.178615  -1.33646   
H -6.87838   -0.0323403 -3.05711  -0.89093   0.427768  -0.161728  
H -3.72382   -1.32586   -3.49402   0.335998  0.46908   -0.0714962 
H -1.52371   -1.90154   -2.54294  -0.444408  0.107718   0.0934064 
H -0.503029  -1.57266    0.303481 -0.390968  0.345165   0.577738  
H  0.319791   1.31159    0.924248 -0.681011  0.705067  -1.00648   
H  2.99252   -0.197616   0.401735 -0.23896  -0.285944  -0.0959508 
H  4.5661    -1.24921    1.94544  -0.736713  0.250428   0.19911   
H  1.60725   -1.16668    5.03042   0.279452 -0.115189   0.00286995
H  0.0712468 -0.119361   3.57965   0.431765 -0.0723224 -0.278383  
H -1.66718    1.61667   -0.132482  0.206107  0.0698969  0.451066  
H -3.53379    2.41795   -1.39525  -0.431566 -0.0761291  0.53676   
36
Energy=-231.704573127 Properties=species:S:1:pos:R:3:forces:R:3
C -3.36408    4.13184   3.58706   -0.143784    0.704839   -0.957024  
N -2.39046    4.07662   2.49007    2.25221    -0.0386506   0.873794  
C -2.16441    5.2772    1.69612    0.469916    0.769609    1.59857   
C -2.10807    2.88927   1.86923    0.743631   -1.63282    -1.11558   
C -0.781648   2.35811   1.81129   -1.01479     1.84355    -0.118112  
C -0.520442   1.27616   1.03816    0.944221   -1.74096    -0.546255  
C -1.489      0.606749  0.286015  -1.43794     1.111      -0.307337  
C -1.30047   -0.508492 -0.595963   0.793946   -1.45192    -1.25857   
C -0.191163  -1.27042  -0.689511   1.90606    -0.995199    1.06781   
C  0.200585  -2.58524  -1.2606    -2.89368     0.423824   -2.29512   
C  1.2744    -2.82494  -2.13389    0.0749013  -0.852539    0.782346  
C  1.30168   -4.00143  -2.88328    1.21053     0.0536576  -0.514858  
C  0.245338  -4.90495  -2.94288    0.959937    0.764071    0.128416  
N  0.282523  -6.04901  -3.79665   -1.45868    -0.317366   -0.026435  
O -0.823687  -6.41693  -4.18183    0.387207    0.010687    0.00239392
O  1.31038   -6.62148  -4.06614    0.43849     0.413995    0.114662  
C -0.852895  -4.59696  -2.16162   -0.998856   -1.18232     0.0969332 
C -0.872037  -3.51903  -1.34127    0.0151681   1.01855     0.70318   
C -2.80398    1.14948   0.349058   0.767989   -0.866377    0.198521  
C -3.11398    2.20289   1.15134    0.467746    0.168073    1.50971   
H -3.19355    5.05419   4.17411    0.204075   -0.688702    0.0797302 
H -3.54305    3.22986   4.22578    0.809401    0.794813   -0.882157  
H -4.20692    4.33156   2.97102   -2.14393     0.126618    0.429452  
H -2.19265    6.02048   2.49131    0.420161    0.773928   -0.00913867
H -1.1667     5.4336    1.14746   -1.60567    -0.966386    0.728036  
H -3.03896    5.53712   1.11608   -0.108769   -0.245343   -0.974256  
H  0.0467933  2.93326   2.22854   -0.409971   -0.303405    0.202523  
H  0.480734   0.824577  1.02788   -0.286862    0.417962    0.0151212 
H -2.05769   -0.748217 -1.36848    0.0360068   0.291725    0.876247  
H  0.700805  -1.13666  -0.0952851  0.00962395  1.34456     0.78665   
H  2.17179   -2.22575  -2.09928   -0.199032    0.269072   -0.204425  
H  2.18091   -4.20619  -3.52855   -0.5911      0.182301    0.507578  
H -1.73864   -5.22374  -2.15727    0.198399   -0.169662   -0.226699  
H -1.77096   -3.34034  -0.73858    0.491447   -0.00693177 -0.246809  
H -3.62201    0.664995 -0.134296  -0.194907   -0.367737   -0.511251  
H -4.13935    2.41216   1.41511   -0.113095    0.34348    -0.507665  
36
Energy=-231.893986919 Properties=species:S:1:pos:R:3:forces:R:3
C  1.02902  -4.51703   -3.19575    0.904536    0.750406     0.454864 
N  0.969399 -3.0513    -3.2286    -0.242018   -0.0135748   -1.50703  
C  2.0811   -2.38566   -3.89948   -0.737722    0.333465    -1.74657  
C  0.312541 -2.32424   -2.27208   -0.935106    1.23338      1.36779  
C -0.749663 -1.4238    -2.59741    1.84521    -0.73534     -0.833112 
C -1.2492   -0.596936  -1.64698   -1.29961     0.979428     0.771876 
C -0.802103 -0.574843  -0.32352    1.63647    -0.392237    -0.432795 
C -1.26448   0.366985   0.64814   -0.163819    0.575062     1.04063  
C -2.17691   1.35394    0.533063  -0.465652   -1.71337      0.253912 
C -2.81193   1.96355    1.69135   -0.240855    2.09067      0.360775 
C -3.58532   1.43967    2.74044    1.11631     0.353341     0.169743 
C -4.0612    2.29303    3.73631   -0.747073   -0.634193     0.786915 
C -3.95023   3.67897    3.68502    0.159024   -1.27478     -0.0495698
N -4.52871   4.51814    4.6851    -0.333634    1.32025     -0.58434  
O -5.1114    5.50167    4.23723    0.209066   -0.393839     0.213495 
O -4.4014    4.29415    5.86428    0.0860951  -0.59469     -0.0284234
C -3.28207   4.1875     2.58672    0.00866898  1.54935      0.0833161
C -2.71538   3.38422    1.65457    0.191515   -0.898884    -0.869236 
C  0.259138 -1.47279   -0.0150395 -1.22508     0.460536     0.311885 
C  0.752015 -2.35119   -0.92878   -0.966345   -0.811286    -0.982543 
H  1.96681  -4.82189   -3.69779   -0.79834    -0.128027    -0.0740904
H  0.144816 -5.1311    -3.50344    0.64746     1.07575     -0.077387 
H  1.21263  -4.61521   -2.15343   -0.0435812  -1.53846      1.15983  
H  1.73846  -2.51283   -4.92516    0.448103    0.630472    -0.949975 
H  2.2969   -1.26411   -3.77113   -0.580996   -1.90943      0.567464 
H  2.95977  -3.0152    -3.8777     0.640028    0.30367      0.694049 
H -1.02007  -1.26632   -3.64302   -0.0765075  -0.406552     0.361369 
H -2.10157   0.0594318 -1.86843    0.445922   -0.250582    -0.16262  
H -0.78266   0.335892   1.6454    -0.351126   -0.439138    -0.550839 
H -2.69056   1.61553   -0.380358   0.21009    -0.110315    -0.239776 
H -3.65876   0.375645   2.90778   -0.167123   -0.000408455 -0.264897 
H -4.62451   1.86078    4.58906    0.460097    0.229226    -0.623281 
H -3.16433   5.25618    2.44014   -0.152419    0.00164805   0.309235 
H -2.18847   3.85371    0.814821  -0.171182   -0.302652     0.418285 
H  0.617451 -1.57727    0.984075   0.117738    0.315937     0.592216 
H  1.32999  -3.20694   -0.615102   0.571851    0.345159     0.0588337
36
Energy=-230.799357124 Properties=species:S:1:pos:R:3:forces:R:3
C -3.93257   -0.0418503  5.3263    0.517409  -0.441075   -0.432816 
N -3.02412   -0.803699   4.46551  -0.631068  -0.672017    0.419903 
C -1.86062   -1.4191     5.08388  -0.637454  -0.0848037   1.24477  
C -2.92341   -0.49328    3.13566   0.47566    0.00386308 -2.0958   
C -3.1107    -1.47203    2.11006   0.40571    0.358249    1.9632   
C -2.82815   -1.16255    0.821276 -0.131887  -0.0629762  -2.14006  
C -2.37304    0.0911225  0.405223  5.10712    0.383783    1.17481  
C -1.26697    0.123403  -0.789909 -3.97956    1.04831    -0.530565 
C -0.0513645  0.427481  -1.28959  -1.18362   -1.15223     1.54436  
C  0.234123   0.397504  -2.70742   1.01805    0.531553   -1.11211  
C -0.193627  -0.504948  -3.69523  -0.451347   1.09335    -0.24735  
C  0.195832  -0.30903   -5.02052  -0.279066  -1.2187     -0.599898 
C  1.12057    0.650267  -5.42098  -0.372531  -1.16706     0.566571 
N  1.58176    0.744006  -6.76916   0.0258345  1.4897     -0.234892 
O  1.85072    1.89014   -7.11769   0.100788  -0.411489    0.0160595
O  1.6675    -0.215125  -7.49687  -0.217245  -0.407839    0.366784 
C  1.61837    1.46016   -4.41719   0.81041    1.12141    -0.560205 
C  1.18412    1.36793   -3.13726  -0.431305  -0.407867    1.38595  
C -2.18621    1.05414    1.4374   -0.594574  -0.328059   -1.16094  
C -2.50551    0.796005   2.73387  -1.75823   -0.615018    0.490926 
H -4.98079   -0.138636   4.98525   0.645063   0.410107   -0.191239 
H -3.64137    1.0134     5.56127  -0.256416  -0.67321    -0.366934 
H -3.85003   -0.657344   6.18894  -0.463879   0.0904      1.36776  
H -1.97016   -1.09425    6.11735   0.286906  -0.437085    0.491336 
H -1.78402   -2.56542    5.11537  -0.249333   1.57113    -0.638817 
H -0.949458  -0.918265   4.78756   0.438335  -0.383864   -0.64572  
H -3.2909    -2.51253    2.38594  -0.294894   0.470908   -0.0349946
H -3.02008   -1.88587    0.017311  0.294049   0.00783473  0.442377 
H -2.07173    0.167073  -1.55024   0.769927  -0.579497   -0.80554  
H  0.848176   0.534094  -0.70132  -0.127932   0.15945     0.395256 
H -0.969654  -1.22893   -3.4973    0.207199  -0.1163      0.182445 
H -0.192185  -0.995974  -5.80083   0.228216   0.480853    0.595188 
H  2.36363    2.22197   -4.62127  -0.0541503 -0.128206   -0.308485 
H  1.6119     2.0505    -2.39273  -0.276146  -0.323414   -0.304954 
H -1.91004    2.05851    1.20823   0.459766   0.361072   -0.38391  
H -2.64086    1.60145    3.43936   0.600195   0.0287332   0.14753  
36
Energy=-229.966112843 Properties=species:S:1:pos:R:3:forces:R:3
C -6.67229   -2.47536    0.140064    0.716711    0.359391   -0.0608227
N -5.37767   -2.45481    0.823492   -0.382731    0.573947    0.0911097
C -5.45634   -2.26431    2.26817     0.366423   -1.60863     0.683367 
C -4.25823   -1.96949    0.201946    1.8912      0.88834    -0.607199 
C -3.0501    -2.72895    0.109648   -1.85267     0.266021    0.978766 
C -1.91874   -2.14473   -0.354336    2.16019     0.307531   -0.953879 
C -1.8499    -0.816995  -0.783655   -0.0142734   4.03868     3.90171  
C -0.53549    0.120404  -0.402257   -0.189008   -1.99434    -3.9713   
C -0.0109026  1.29755   -0.00352265 -0.655574    0.177381    2.73553  
C  1.40007    1.78424    0.0611489  -0.00432441 -0.913105   -3.22085  
C  2.06221    2.80699    0.760236    0.135898   -1.01722     0.0636003
C  3.33313    3.20956    0.348955    0.418912    0.94065     0.77009  
C  3.94398    2.76668   -0.820014   -0.772693   -0.00170299  0.0541348
N  5.20028    3.25295   -1.29133     0.600206    0.602766    1.2232   
O  5.971      3.64514   -0.419766   -0.277265   -0.126007   -0.327986 
O  5.45216    3.2829    -2.47137    -0.32302    -0.30072    -0.274423 
C  3.22911    1.84127   -1.55751     0.66298    -0.637745   -1.21733  
C  2.03981    1.34913   -1.13484    -0.464777   -0.235253    0.403027 
C -3.05871   -0.0713362 -0.681369    0.708631   -0.55149    -0.806689 
C -4.22434   -0.636507  -0.267463   -0.665738   -1.48168    -0.945357 
H -6.53091   -2.45615   -0.957243   -0.0407475   0.404783    0.627508 
H -7.43643   -1.73984    0.49877     0.697504   -0.336249   -0.367855 
H -6.96425   -3.46937    0.37772    -1.18298    -0.874251    0.0841368
H -5.50561   -3.31307    2.55675     0.206001   -0.397966    1.08985  
H -4.60076   -1.80361    2.88189    -1.23426    -0.225423   -1.58602  
H -6.4415    -1.9113     2.53963     0.026767    0.884189    0.130375 
H -2.99187   -3.70746    0.589594   -0.197567    0.21248    -0.482911 
H -0.998738  -2.7308    -0.482785   -0.315942    0.0987436   0.410111 
H  0.061197  -0.374356  -1.19398     0.960389   -0.0916123   0.940372 
H -0.482804   1.98057    0.687414   -1.2733     -0.168302    0.160353 
H  1.70629    3.15475    1.71832    -0.224318    0.176886   -0.14589  
H  3.86965    3.97969    0.940897   -0.426255   -0.593291   -0.366582 
H  3.60642    1.45297   -2.49787     0.275226    0.23179     0.0637131
H  1.53159    0.60704   -1.76274     0.351972    0.45341     0.3498   
H -3.12106    0.927349  -1.05052     0.349556    0.598088    0.033016 
H -5.17111   -0.160431  -0.47179    -0.0311392   0.339921    0.541322 
36
Energy=-232.838380538 Properties=species:S:1:pos:R:3:forces:R:3
C  3.36742   0.0445492 -5.45913   -1.34664    0.9793      1.3581    
N  3.85645  -0.142571  -4.10076    0.652989  -0.22473     0.0122151 
C  5.21841  -0.652752  -3.98343   -0.0239788  0.299455   -0.0669851 
C  3.02067  -0.171796  -3.00386   -0.21436   -0.0967077   0.513981  
C  3.23289   0.705117  -1.94457    1.65957    0.263282    1.15649   
C  2.45996   0.720177  -0.816027  -0.632343  -0.0112497   0.949111  
C  1.32701  -0.0974541 -0.68043    1.39794   -0.293427   -1.7371    
C  0.493634 -0.170781   0.429018  -0.82785    0.610532    1.78872   
C  0.369356  0.727744   1.44824    1.1853     0.135794   -1.87758   
C -0.351981  0.532476   2.62667   -0.27518   -0.710525    1.76898   
C -0.620718 -0.754112   3.1753    -0.244604   0.677728    0.0721017 
C -1.40532  -0.834395   4.29437    0.365531   0.641199    0.0814749 
C -1.84619   0.297584   4.99154   -0.402836  -0.869477   -0.205745  
N -2.73176   0.0546267  6.10041    0.206981   1.31649     0.122876  
O -2.81665  -1.08443    6.50561   -0.319064   0.0121169   0.198433  
O -3.30811   1.03409    6.58058    0.3826    -0.948051   -0.34291   
C -1.45825   1.55332    4.57059   -0.441378   0.428608    0.00235753
C -0.688375  1.63714    3.42267   -0.517564   0.196514    0.314603  
C  1.13539  -1.00426   -1.73997   -1.17797   -0.091479    0.34434   
C  1.94277  -1.0666    -2.83404   -0.0916084  1.34017    -1.27852   
H  2.24593   0.0438936 -5.46555    0.880331  -0.351665   -0.00498615
H  3.76243  -0.585985  -6.22706    0.276205  -0.551302   -0.0978389 
H  3.63569   1.07822   -5.6165     0.151801   0.509933   -0.986449  
H  5.16169  -1.56438   -4.52663    0.525073  -1.25504    -0.522079  
H  6.05189  -0.0737107 -4.43566   -0.822834   0.315076    0.173752  
H  5.51418  -0.893053  -2.96419   -0.334834   0.249412    0.0978853 
H  4.15404   1.29577   -1.81605   -0.432486  -0.149706   -0.804117  
H  2.71169   1.33233    0.0516505  0.0599153  0.0852634  -0.494266  
H -0.1343   -1.02953    0.449862  -0.387299  -0.645864    0.185453  
H  0.869675  1.68793    1.3088    -0.111776  -0.167748    0.204712  
H -0.198598 -1.67766    2.8226    -0.0360174  0.11235    -0.56974   
H -1.65477  -1.77085    4.70241   -0.235553  -0.991345    0.364038  
H -1.86751   2.41284    5.12094    0.587922  -0.306379   -0.357539  
H -0.370232  2.60625    3.10458    0.0621989  0.402277   -0.236703  
H  0.227273 -1.61773   -1.69237    0.47092    0.00294739 -0.0955174 
H  1.6071   -1.52831   -3.74003    0.0108957 -0.913761   -0.0315508 
36
Energy=-231.598369488 Properties=species:S:1:pos:R:3:forces:R:3
C  0.87131   -3.99119    4.2836    -1.32095    -2.0735    -0.593193  
N  0.291569  -3.8037     2.95542    0.258489   -0.293905   0.816732  
C -0.205967  -4.9833     2.25144    0.00476896  0.796697   0.0143514 
C  0.52283   -2.61452    2.29592   -0.16449     0.847899  -0.939149  
C -0.5479    -1.81505    1.908     -1.38572    -0.491203  -0.673686  
C -0.397725  -0.635014   1.23256    0.487576    1.33364   -0.956681  
C  0.867249  -0.092798   0.956291  -0.417842   -3.39495   -1.64828   
C  1.19072    0.855172  -0.0989303 -0.304882    2.04478   -0.537158  
C  1.16162    1.05813   -1.44785   -1.01267    -3.26388    2.77079   
C  1.61386    2.18356   -2.13909    1.53362     1.81344   -1.3921    
C  2.92656    2.71901   -2.00261   -0.877426    0.0472616 -0.17476   
C  3.21963    3.89578   -2.63797   -0.520065   -0.17784   -0.565109  
C  2.32654    4.52446   -3.51486    0.566314    0.197249   0.724691  
N  2.73969    5.7991    -4.04163   -0.794844   -0.18944   -0.989224  
O  3.76111    6.27667   -3.59725   -0.124736    0.309552  -0.157476  
O  2.04579    6.28931   -4.93622    0.684491   -0.307375   0.93216   
C  1.1098     3.93423   -3.7901    -0.339682    0.418699  -0.11438   
C  0.800692   2.7589    -3.12642   -0.0919725   0.334258  -0.00828994
C  1.94591   -0.920015   1.32217    0.68203     1.32999    0.0931599 
C  1.79667   -2.12622    1.93497   -0.693283   -0.150589   2.05812   
H  0.0648543 -4.07818    5.0581     0.459046    0.548194  -0.420682  
H  1.67912   -3.38124    4.62818    0.116005    0.557179  -0.28028   
H  1.1874    -5.00869    4.11042    0.95448    -0.666158   1.07282   
H -0.45619   -4.54437    1.31651   -0.503587   -0.0240322 -1.13873   
H  0.45329   -5.84762    2.02165    0.321631    0.660797   0.624506  
H -1.12013   -5.38619    2.68278   -0.048563    0.0303228  0.379222  
H -1.59522   -2.15712    1.90372    0.623125   -0.157855   0.668761  
H -1.24997   -0.0815897  0.834617   0.0515992  -0.243496   0.322237  
H  1.40855    1.69228    0.520743   0.977989    1.55236   -0.16217   
H  0.74483    0.247749  -2.04892    0.0395696   0.084925  -0.0160665 
H  3.74123    2.23763   -1.4926    -0.334674   -0.21795    0.493537  
H  4.16706    4.33813   -2.52671    0.987446    0.406959   0.168746  
H  0.423572   4.48805   -4.44701    0.271733   -0.663487   0.224099  
H -0.132193   2.28908   -3.3513    -0.451443   -0.169391   0.0488799 
H  2.94848   -0.500886   1.17227   -0.273796   -0.411359  -0.142152  
H  2.60815   -2.57589    2.46972    0.640707   -0.41779   -0.503242  
36
Energy=-231.64852797 Properties=species:S:1:pos:R:3:forces:R:3
C  6.08919  -1.67689    -2.90209    -2.33795    -0.147326  -0.0265287 
N  5.58026  -0.569986   -2.105       0.923147   -0.130156   1.47701   
C  6.5985    0.231548   -1.42958    -0.184321    0.62674   -0.354611  
C  4.27445  -0.48919    -1.66808    -0.919633   -0.142421   0.51607   
C  3.50295   0.624566   -1.98502     0.57641     1.61335    0.00689072
C  2.20948   0.784708   -1.56966    -1.3087      0.0067383  0.770449  
C  1.52784  -0.21604    -0.859481    2.97973     1.36103    1.43729   
C  0.360108 -0.00148586 -0.0392566  -2.5513      0.759389   0.0810366 
C -0.129167  0.816208    0.937267    4.07525    -0.13537   -1.87102   
C -1.36531   0.812479    1.59569    -2.60184     0.0981596  1.07445   
C -1.58628   0.632115    2.9911      0.0133325   0.245579  -0.973164  
C -2.87394   0.490073    3.43394    -0.313745    0.455442  -0.628558  
C -3.98379   0.641801    2.59311     0.345866   -0.325875   0.674348  
N -5.2766    0.408798    3.18307     0.260292   -0.857309   0.310398  
O -6.24193   0.935084    2.67316     0.00484872 -0.0368427  0.113365  
O -5.30231  -0.364699    4.14386    -0.185795    0.90629   -0.820985  
C -3.79621   0.981266    1.26866    -0.573985   -0.120044  -0.135859  
C -2.49376   1.09725     0.813028   -0.420113   -0.516428  -0.00300052
C  2.32176  -1.32606    -0.514235   -1.47224    -0.68061   -0.0163497 
C  3.6291   -1.45742    -0.869674    0.440655   -0.309718  -2.01989   
H  5.40121  -2.55649    -2.79825     0.730168    0.409026   0.134462  
H  7.1115   -1.96413    -2.77676     0.36237     0.0905404  0.417572  
H  5.90009  -1.30485    -3.89759     0.475921   -0.284729  -0.934678  
H  6.95713   0.78315    -2.26414     1.14369     1.07666   -0.549383  
H  6.2908    0.982453   -0.670678   -0.490095   -0.851196  -0.461454  
H  7.439    -0.318191   -1.01074    -0.192413   -0.479111   0.130451  
H  3.91916   1.5596     -2.39293     0.24123    -0.863055  -0.263912  
H  1.65995   1.71417    -1.72804     0.298726   -0.204629  -0.222623  
H -0.325996 -0.6532     -0.525794   -1.38834    -0.987998   0.503138  
H  0.537389  1.6093      1.28142     0.303055   -0.243785   0.249422  
H -0.823691  0.666933    3.74791     0.450974   -0.344141  -0.292279  
H -3.06954   0.316858    4.45247    -0.122971   -0.213485   1.05178   
H -4.69427   1.0428      0.637108    0.671561    0.292577   0.159653  
H -2.34484   1.3786     -0.206888    0.12916    -0.0521759 -0.450057  
H  1.80481  -2.15115    -0.00898829  0.38453     0.314249   0.0898515 
H  4.10576  -2.4163     -0.869313    0.252548   -0.329357   0.82672   
36
Energy=-231.856064702 Properties=species:S:1:pos:R:3:forces:R:3
C  7.16263   0.323985 -0.137314  -2.22582    -2.11197    1.23326   
N  5.97953   1.10899   0.195451   2.17126     0.769866   0.79431   
C  6.26073   2.26207   1.04873   -0.668809    0.494375  -0.262515  
C  4.68334   0.665279  0.0355253 -0.887839   -0.233007   0.0170625 
C  3.80635   1.3632   -0.789032  -0.169568    1.77357   -0.0303291 
C  2.5023    0.996473 -0.97937   -1.24291    -0.403058   0.145559  
C  1.97113  -0.17644  -0.420259   1.51269     2.42805    1.475     
C  0.573981 -0.429609 -0.304225  -2.14153    -0.541121  -0.767991  
C -0.575893  0.282209 -0.123345   4.01114     0.90352   -0.161547  
C -1.87674  -0.21873  -0.0439004 -2.52433    -0.976181   0.878109  
C -2.29678  -1.18235   0.917102   0.00161433  0.488052  -0.824287  
C -3.56347  -1.69226   0.817918  -0.424933    0.54145   -0.442954  
C -4.50076  -1.21423  -0.106612   0.399066   -0.631697   0.250749  
N -5.76576  -1.89988  -0.158954  -0.804023    0.946027   0.145318  
O -5.73824  -3.11057  -0.110671  -0.130886    0.110993   0.00355021
O -6.78387  -1.20422  -0.198968   1.02464    -0.765588  -0.18979   
C -4.16633  -0.164784 -0.938112  -0.398771   -0.0960232 -0.308603  
C -2.87656   0.332765 -0.858322  -0.127538   -0.192254  -0.185049  
C  2.85228  -0.861165  0.437864  -1.08991    -1.25786   -0.525802  
C  4.13031  -0.461015  0.681281   1.45519    -0.0770095 -1.46825   
H  7.33021  -0.383942  0.716237   0.648064    0.326646  -0.372075  
H  8.07226   0.802957 -0.431392  -0.0516081   0.718386   0.0415121 
H  6.7672   -0.29697  -0.926781   0.487077   -0.415565  -0.682921  
H  5.8858    3.02664   0.412952  -0.222731    1.70224   -0.114153  
H  5.74593   2.39043   2.02494    0.0795805  -0.829041  -0.408313  
H  7.31716   2.46092   1.21751   -0.0289392  -0.51328   -0.169035  
H  4.00558   2.37617  -1.17387    0.619306   -0.699558   0.0214708 
H  1.7993    1.61973  -1.53462    0.432277   -0.0986753 -0.0634048 
H  0.48194  -1.44827  -0.59755   -0.852194   -1.2143     0.388514  
H -0.463205  1.36317  -0.020634  -0.0533214  -0.0562892  0.014537  
H -1.72142  -1.49899   1.76812    0.554466   -0.0250324 -0.290083  
H -3.89194  -2.43334   1.48769   -0.258601   -0.796424   0.713456  
H -4.91801   0.144352 -1.67877    0.572444    0.226891   0.468681  
H -2.6199    1.15767  -1.48698    0.21151     0.250455  -0.360875  
H  2.48777  -1.81198   0.845754   0.17705     0.426831   0.151487  
H  4.85592  -1.14461   1.07223   -0.0531116  -0.173424   0.885401  
36
Energy=-231.366785413 Properties=species:S:1:pos:R:3:forces:R:3
C -0.645761   5.34858  -0.6628     1.57904     0.339274   0.960181 
N  0.553123   4.73647  -1.2207    -0.523973    0.897246   0.832287 
C  1.16751    5.41186  -2.35929   -0.0322571  -0.214699  -0.0243952
C  0.87375    3.42995  -0.916109   0.544008   -0.77123   -0.245812 
C  2.11587    3.12908  -0.365912   1.51801     0.359081  -0.789724 
C  2.51232    1.85653  -0.0581669  0.555722   -2.4687     0.226587 
C  1.65061    0.756682 -0.193306  -3.23921     0.103094  -1.24765  
C  1.5364    -0.714154 -0.141241   2.97234    -0.179492   1.67354  
C  0.778035  -1.64368   0.508743  -0.615031    2.8715    -0.994541 
C  1.20267   -2.91888   0.884311   1.04357    -1.4323     0.604741 
C  2.56718   -3.32692   0.87321   -0.723928   -0.235419   0.0860967
C  2.86285   -4.62177   1.20532   -0.557928   -0.104828   0.608345 
C  1.89763   -5.52085   1.67627    0.494372    0.160423  -0.353989 
N  2.32483   -6.87337   1.92509    0.923132    0.112102   0.440024 
O  1.7025    -7.76468   1.38927   -0.0622144  -0.0184106  0.279038 
O  3.33477   -7.01711   2.61895   -1.04807     0.0551255 -0.745864 
C  0.596403  -5.09611   1.85223   -0.271336   -0.481347  -0.247764 
C  0.290275  -3.79518   1.48987   -0.151432   -0.496014  -0.208853 
C  0.407657   1.06166  -0.779568  -0.924796    0.167225   0.486138 
C  0.0362695  2.31816  -1.14835   -0.533398    1.61194    1.06538  
H -0.746767   5.13593   0.433726  -0.00225608 -0.288837  -0.954751 
H -1.57344    5.20595  -1.17504   -0.537402   -0.296396  -0.403601 
H -0.321125   6.37709  -0.707504  -0.721296    0.778571   0.0728504
H  0.800299   4.83877  -3.17542   -0.0640527  -0.311803  -1.54175  
H  0.915313   6.47009  -2.58518   -0.155987   -0.666289   0.930445 
H  2.25298    5.33554  -2.36356    0.0914563  -0.065037   0.323785 
H  2.95995    3.83674  -0.340386  -0.87843     0.133907   0.217125 
H  3.53011    1.6272    0.261964  -0.227154    0.369811   0.187389 
H  2.47737   -1.02788  -0.526393   0.968508   -1.14219   -0.116902 
H -0.255797  -1.36231   0.717912   0.242895   -0.065087   0.467831 
H  3.4053    -2.67901   0.690713  -0.228553    0.258942  -0.425225 
H  3.8558    -4.96597   1.16992    1.06007    -0.296622  -0.0532466
H -0.13483   -5.84966   2.17875    0.208095    0.748043   0.0348748
H -0.711678  -3.45703   1.64256   -0.440212    0.146257  -0.0498772
H -0.310466   0.235171 -0.846668   0.129132    0.63687   -0.296422 
H -0.995121   2.56677  -1.29358   -0.391434   -0.214717  -0.796298 
36
Energy=-232.035799527 Properties=species:S:1:pos:R:3:forces:R:3
C -0.156381   5.42845   1.47548  -0.0907965 -1.26226    1.1458   
N  1.08845    4.67979   1.58308  -0.492987   0.878702  -1.05684  
C  2.29401    5.46989   1.82619   0.21231   -0.484045   0.331558 
C  1.19326    3.4032    1.07132   0.518676  -0.913582  -0.502939 
C  1.5961     2.35547   1.89357   1.59242    0.163895   0.912288 
C  1.74342    1.06897   1.45258   0.0113381 -1.86852   -0.902078 
C  1.40878    0.689435  0.143211 -0.666999   2.72135    0.0132196
C  1.36168   -0.52148  -0.585434  0.0964984 -3.10916    0.769345 
C  0.61667   -1.63346  -0.320718 -1.3352     1.94874    1.31207  
C  0.74856   -2.97133  -0.725953  0.181942  -1.19285   -1.91924  
C -0.0393853 -4.10423  -0.373531  0.51415    0.718617  -0.281437 
C  0.368001  -5.3396   -0.800445  0.344481   0.447185  -0.562208 
C  1.45016   -5.51979  -1.67121  -0.320331  -0.452463   0.787043 
N  1.81464   -6.8814   -1.96466   0.462906   0.521537  -1.08361  
O  1.28336   -7.74995  -1.30723   0.226158  -0.254748  -0.0993565
O  2.60764   -7.06415  -2.89193  -0.628367   0.0376628  0.944161 
C  2.12638   -4.41942  -2.15751   0.60186   -0.0517263 -0.14433  
C  1.73341   -3.1714   -1.70427   0.691469  -1.0241    -0.204805 
C  1.03253    1.75781  -0.692646 -0.373995  -0.504691  -0.575427 
C  0.949425   3.04999  -0.272992 -1.29538    0.692352   1.19054  
H -1.04791    4.75054   1.53391   0.877547   0.36663   -0.424586 
H -0.252769   6.1319    0.675981  0.0225991  0.33673   -0.655524 
H -0.130003   5.91988   2.43622  -0.554074   0.866193   0.231216 
H  2.58615    5.03471   2.75065   1.10339    0.0362581  1.20049  
H  3.17402    5.38755   1.15292  -0.913284  -0.23184   -0.260637 
H  2.12386    6.53063   1.99921  -0.444761  -0.142408  -0.238129 
H  2.04305    2.49873   2.89038  -0.711523   0.420926  -0.366559 
H  2.17152    0.285711  2.08042  -0.318574   0.302205   0.114961 
H  2.12845   -0.605077 -1.31843   0.581695   0.0389805 -0.527262 
H -0.283251  -1.48015   0.277921  0.332958   0.154884   0.513821 
H -0.978283  -4.06669   0.148566  0.118303   0.431911   0.428067 
H -0.169321  -6.20066  -0.525629 -0.589222  -0.826395   0.341937 
H  2.99761   -4.61271  -2.79998  -0.600299   0.407772   0.125497 
H  2.24207   -2.31607  -2.09319   0.254267   0.142443  -0.102889 
H  0.709737   1.48793  -1.70569   0.23402    0.322226   0.274302 
H  0.377156   3.77064  -0.820557  0.356806   0.361571  -0.728458 
36
Energy=-232.35890232 Properties=species:S:1:pos:R:3:forces:R:3
C -2.40242   4.69885  -0.3947     2.58687    -0.747037   0.0556357  
N -2.48396   3.28069  -0.0738631 -1.82129     0.64563   -0.305494   
C -3.7782    2.86832   0.459543  -0.00468452 -0.330252   0.0107862  
C -1.38653   2.45119   0.0267877  0.237558   -0.364671   0.126813   
C -1.30375   1.3088   -0.763272  -1.30082    -1.53057   -0.138976   
C -0.258209  0.428736 -0.703418   0.878533   -0.750043   0.0679656  
C  0.864959  0.663178  0.105292  -1.82826     1.28256    0.1767     
C  1.9693   -0.167791  0.249507   1.5255     -1.75537   -0.597032   
C  2.38688  -1.15971  -0.589146  -1.58404     1.00768   -1.65968    
C  3.40931  -2.11585  -0.475408   1.88534    -0.109535   0.676128   
C  3.93598  -3.00525  -1.45527   -0.348218    0.566859   0.685968   
C  4.86584  -3.93034  -1.06296    0.198346    0.338012   0.700512   
C  5.41144  -3.954     0.226824  -0.354543   -0.425769  -0.526594   
N  6.31577  -5.03281   0.529325   1.02245     0.617647   0.260272   
O  5.93419  -6.15652   0.283322   0.142307    0.0284631  0.0193225  
O  7.42876  -4.7305    0.967444  -1.19129    -0.378384  -0.2133     
C  5.03584  -2.99483   1.14525    0.136198   -0.162743   0.481809   
C  4.07456  -2.07619   0.758664   0.569232   -0.892309   0.594155   
C  0.762081  1.80266   0.925445   1.21026    -0.0415378  0.112119   
C -0.30778   2.64411   0.915876  -0.289657    1.15841   -1.44139    
H -1.48582   5.12179   0.0939289 -0.793408    0.0822524 -0.0828092  
H -3.25747   5.31711  -0.22156   -0.387497   -0.206099   0.327275   
H -2.15043   4.65369  -1.44335   -0.11729     0.786124  -0.756594   
H -3.62597   2.96813   1.50655   -0.491773   -0.132388   1.49665    
H -4.68979   3.45712   0.221246   1.0382     -0.0586955 -0.487168   
H -4.01145   1.82488   0.257331   0.165867   -0.0824471 -0.225148   
H -2.15384   0.894513 -1.32863    0.213909    0.892065   0.0709695  
H -0.266143 -0.519477 -1.24359   -0.177227    0.449897  -0.117585   
H  2.5562    0.024516  1.11596    0.255819    0.154191   0.638626   
H  1.8938   -1.20868  -1.56187   -0.306799   -0.0212914  0.151959   
H  3.71509  -2.9686   -2.50664   -0.588255    0.116067   0.00883781 
H  5.24629  -4.62687  -1.75274    0.300775   -0.702026  -0.779997   
H  5.45485  -3.0824    2.15813   -0.214699    0.480635  -0.548868   
H  3.79528  -1.32056   1.46051   -0.0858425   0.0264991  0.305221   
H  1.64635   2.04601   1.52722   -0.478041   -0.0250113 -0.000493806
H -0.228225  3.63976   1.30189   -0.00352946  0.0831987  0.913406   
36
Energy=-232.051053181 Properties=species:S:1:pos:R:3:forces:R:3
C -3.45408   -3.3274    -1.60338    0.533666    2.15435      0.732332 
N -2.06779   -3.06481   -1.96216    0.569585   -0.939186    -0.458202 
C -1.40556   -4.10397   -2.74369   -0.231999    0.207977    -0.174142 
C -1.30186   -2.09284   -1.35289    0.436105    0.493608     0.304411 
C -0.696414  -1.10243   -2.12011    0.914302   -0.17524     -1.54302  
C  0.0937305 -0.119803  -1.58966    0.950125    0.673003     0.672712 
C  0.281601   0.0161408 -0.205209   0.808726   -2.74447     -1.63271  
C  1.3507     0.760577   0.387007   0.915101    2.01473      0.605753 
C  2.67133    1.02781    0.172257  -1.62862    -1.68889     -2.74145  
C  3.55485    1.90872    0.817445  -0.020704    1.90549      1.39287  
C  4.6022     2.70913    0.278067  -0.609303   -0.670665     0.421581 
C  5.37735    3.43605    1.14125   -0.688009   -0.000192355  0.468413 
C  5.10353    3.52441    2.51202    0.630012    0.0932938   -0.573333 
N  6.03356    4.27607    3.31443    0.549468   -0.206385    -0.758897 
O  5.83694    4.33545    4.50886    0.052047    0.194321     0.0110801
O  7.00168    4.75681    2.71969   -0.810738   -0.190339     0.862397 
C  3.99338    2.88841    3.02937    0.0582853  -0.194996     0.583932 
C  3.2249     2.12981    2.16255    0.647254    0.304287     0.854861 
C -0.306399  -1.00608    0.563539   0.00129453  1.24781      1.11481  
C -1.03806   -2.02318    0.0316477 -1.85829     0.402086    -0.804939 
H -3.68269   -2.84718   -0.616002   0.226185   -0.65598     -0.554696 
H -3.80227   -4.33787   -1.6358     0.237743   -0.531096     0.0176918
H -3.96287   -2.70833   -2.32664   -1.07449    -0.109137    -0.353901 
H -1.77908   -4.99005   -2.29126   -0.0551302  -1.35429      0.167771 
H -1.63968   -4.18638   -3.82668   -0.152315    0.628935     0.427656 
H -0.321475  -4.11688   -2.6506    -0.0321913   0.403156     0.139826 
H -0.609423  -1.14789   -3.2175    -0.766103   -0.234637     0.497124 
H  0.653533   0.576344  -2.21653   -0.398679   -0.182725    -0.0273767
H  0.837801   1.35591    1.10444    0.184538    0.674717     1.32649  
H  3.12511    0.549882  -0.698026  -0.116944   -0.208351    -0.0348047
H  4.79731    2.84875   -0.769771  -0.0830672  -0.578914    -0.206169 
H  6.18293    4.00706    0.77979    0.798405    0.543036    -0.441372 
H  3.8462     2.94731    4.1175    -0.304733    0.00533139  -0.667927 
H  2.35403    1.65162    2.5556    -0.18093    -0.305363     0.179258 
H -0.226842  -0.898179   1.65226    0.116666   -0.343462    -0.357559 
H -1.71539   -2.58931    0.63778    0.382739   -0.631819     0.549525 
36
Energy=-230.360182637 Properties=species:S:1:pos:R:3:forces:R:3
C  6.15117   0.831024   2.74552  -0.0246722  2.87233   -1.28522  
N  5.88589   0.654641   1.31805   1.43973    0.177296   0.512315 
C  6.91826   1.10699    0.387275 -0.106668  -0.789186  -0.426812 
C  4.62275   0.352059   0.853827 -0.903474  -0.214662  -0.52962  
C  4.3983   -0.843377   0.178058  0.822664  -0.451339  -1.32844  
C  3.17945  -1.20162   -0.329208 -2.41797   -0.339111  -1.11585  
C  2.03097  -0.420782  -0.12482  -0.317479   4.22052    1.17052  
C  0.629864 -0.151956  -0.571221 -0.69226   -3.40297   -1.03973  
C -0.558553  0.370312  -0.151084  4.33664    0.677433   1.43743  
C -1.86351  -0.0173605 -0.472611 -2.92406   -0.43088   -1.09389  
C -2.68267  -0.885701   0.304227  0.519917   0.664338  -0.62284  
C -3.87621  -1.30025   -0.223007 -0.20915    0.791743  -0.456446 
C -4.3803   -0.807026  -1.43313   0.115614  -0.495861   0.509391 
N -5.61736  -1.37214   -1.90657  -0.187614  -0.511201   0.790228 
O -5.81784  -1.37205   -3.10183  -0.177729   0.132253   0.116135 
O -6.35498  -1.87187   -1.05319   0.549406   0.524609  -1.0282   
C -3.67822   0.161189  -2.12176  -0.234901  -0.208447  -0.588573 
C -2.45754   0.560473  -1.60411  -0.178117  -0.406943  -0.332581 
C  2.26937   0.801717   0.531165  0.216784   0.30143    1.13621  
C  3.49471   1.19077    0.978265  1.05881   -0.683284   1.62026  
H  7.10214   1.41996    2.82679  -0.625071  -0.812234   0.166631 
H  6.1257    0.0311733  3.45469  -0.0237689 -0.831544  -0.317822 
H  5.37158   1.55365    2.93332  -0.387354   0.353679   1.59619  
H  7.17169   0.167087  -0.038999  1.10439   -0.743584  -1.18848  
H  6.66578   1.77538   -0.463604 -0.602764  -0.0930111  0.834688 
H  7.81444   1.51077    0.854056 -0.344062   0.0294195  0.336587 
H  5.20481  -1.49008   -0.202998 -0.0943671  0.390314   0.816724 
H  3.04877  -2.0853    -0.956105  0.269852  -0.0276614  0.334681 
H  0.608022 -0.828636  -1.39208  -1.38002   -0.916094  -1.10875  
H -0.49799   1.20467    0.550278 -0.151643  -0.298575   0.519384 
H -2.47482  -1.19449    1.31267   0.637261  -0.14156   -0.0720571
H -4.48696  -1.97179    0.307735 -0.567497  -0.716126   0.581236 
H -4.08976   0.482918  -3.08937   0.350427   0.203271   0.624976 
H -1.92021   1.32352   -2.1243    0.337523   0.205771  -0.248458 
H  1.38436   1.4091     0.757287  0.849819   0.0424098 -0.0441423
H  3.59168   1.95072    1.72642  -0.0582111  0.927456  -0.275674 
36
Energy=-232.187450257 Properties=species:S:1:pos:R:3:forces:R:3
C  6.97283   0.618372  -0.587383  -2.03472    0.606379   -0.802526  
N  6.06021   0.395493   0.524737   1.19473    0.256158    0.221216  
C  6.71291   0.0576486  1.78551   -0.152865   0.00445751  0.112571  
C  4.70795   0.183767   0.354004  -0.578263  -0.196035    0.230422  
C  3.78872   1.00284    1.00226   -0.0209348  0.283092    1.89272   
C  2.43442   0.840572   0.898333  -1.61889   -0.333099   -0.33128   
C  1.86426  -0.120269   0.0485214  2.88981   -0.110972    0.0347751 
C  0.528731 -0.403427  -0.245088  -3.20592    1.26011     0.0795504 
C -0.482891  0.49668   -0.412543   3.71959    0.104772   -0.53115   
C -1.85571   0.237016  -0.5199    -2.71853   -1.92403    -0.153308  
C -2.55284  -0.30778   -1.63602    0.396369   0.414294    0.934694  
C -3.90716  -0.481824  -1.5367    -0.0908145 -0.146941    0.85655   
C -4.61174  -0.267223  -0.34535    0.139205   0.143731   -0.932638  
N -6.04164  -0.4171    -0.421719  -0.316936   0.48763     1.21033   
O -6.47706  -1.26564   -1.16954   -0.117817   0.251243   -0.00129548
O -6.71588   0.308767   0.313535   0.599907  -0.777628   -0.786163  
C -3.92857   0.102458   0.795346  -0.599845   0.471079    0.190181  
C -2.56307   0.306332   0.68919   -0.487615   0.367231   -0.11604   
C  2.7975   -0.966328  -0.579889  -0.770114  -0.220577   -0.644164  
C  4.14477  -0.848973  -0.42552    1.02568    1.39411    -0.699393  
H  6.44716   0.413327  -1.55662    0.519397  -0.175383    0.725207  
H  7.93109   0.145047  -0.555423   0.251132  -0.480537    0.23898   
H  7.05936   1.69376   -0.551748   0.856073   0.646987   -0.443452  
H  6.71032  -1.00464    1.75566    0.316751  -1.41782     0.647714  
H  7.76688   0.360223   1.96458   -0.787129   0.368452   -0.764899  
H  6.14081   0.365284   2.65851   -0.184706   0.226613   -0.116687  
H  4.05539   1.69373    1.81802    0.471645  -0.143775   -0.764589  
H  1.73277   1.41623    1.50435    0.368126   0.150207   -0.219721  
H  0.276454 -1.437     -0.26175   -0.269105  -0.708485    0.0229204 
H -0.18369   1.5311    -0.591939  -0.0709165 -0.00253415  0.452831  
H -2.09205  -0.664201  -2.53944    0.42844    0.466297   -0.0762436 
H -4.45765  -0.845512  -2.35545   -0.52409   -0.363209   -0.897154  
H -4.52965   0.305197   1.69355    0.634621  -0.289154   -0.278167  
H -2.02795   0.573983   1.57439    0.26357    0.198935    0.30582   
H  2.38801  -1.69068   -1.29467    0.320844   0.0866159   0.352704  
H  4.81975  -1.28356   -1.13418    0.15333   -0.898225    0.0496915 
36
Energy=-233.25685096 Properties=species:S:1:pos:R:3:forces:R:3
C  1.43052    4.66853    2.22666   -1.14781    -0.314033   -0.0951243
N  0.252922   4.44497    1.35278    2.14521     1.65327     1.58115  
C -0.0383142  5.59926    0.582231   0.361832    0.349704   -1.35398  
C -0.0737795  3.19173    1.0057    -0.322993   -0.122643   -1.52171  
C -0.0435001  2.0907     1.85735   -0.82363    -0.561302   -0.954041 
C -0.558212   0.893352   1.38452    0.476134   -0.772566    0.81201  
C -1.07854    0.710171   0.102253   0.240219    0.0132214   0.36544  
C -1.52757   -0.523194  -0.446556  -0.206002   -0.878681   -1.11837  
C -1.92567   -1.67353    0.163876   1.33554     2.44333    -0.165937 
C -2.18704   -2.86956   -0.487757  -1.72364    -2.04749     0.487159 
C -2.04199   -3.14766   -1.855     -0.0947856   0.240397    1.45649  
C -2.48114   -4.31803   -2.36964    0.136982   -0.423929   -1.75828  
C -3.07155   -5.30385   -1.60108    0.574749   -0.221342   -0.3571   
N -3.43033   -6.55843   -2.19947   -0.917722    0.113285    1.2375   
O -3.30524   -6.70048   -3.38502    0.417099    0.0872671  -1.00936  
O -3.9335    -7.40471   -1.47254    0.279875    0.169241    0.101464 
C -3.22308   -5.05024   -0.249542  -0.21258    -0.210782    0.322466 
C -2.84314   -3.86639    0.319258   0.441064    0.558083   -1.63554  
C -1.01302    1.81573   -0.748612  -0.0525809  -0.333731   -0.127882 
C -0.484199   2.99606   -0.343668  -0.253983   -0.160195    0.514234 
H  1.83807    5.66544    2.11288    0.0795403  -0.0601286  -0.381348 
H  2.14985    3.89177    2.04767    0.564845   -0.16301    -0.178324 
H  1.11913    4.59304    3.24544   -0.22067    -0.113789    0.942699 
H  0.816665   6.08332    0.0289386 -0.380303   -0.789653    0.370889 
H -0.788367   5.32097   -0.119434  -0.570966    0.0642229  -0.793089 
H -0.484235   6.38962    1.1341    -0.239241    0.6318      1.15407  
H  0.224249   2.08529    2.88185    0.496541    0.494419    0.516095 
H -0.423886   0.0407194  2.07254   -0.443995    0.328217   -0.518619 
H -1.54034   -0.54732   -1.55773   -0.00831316  0.195288    0.751279 
H -1.96024   -1.62881    1.21955   -0.184756   -0.269531    0.930893 
H -1.60204   -2.43139   -2.47775    0.537718    0.773176   -0.74348  
H -2.35241   -4.43553   -3.44883   -0.172192   -0.347692    0.322641 
H -3.67783   -5.80621    0.337217  -0.415039   -0.546344    0.501997 
H -3.15435   -3.61858    1.30293    0.186493   -0.00425815  0.654882 
H -1.36676    1.69761   -1.75287   -0.0557154   0.0280919  -0.374448 
H -0.438229   3.77033   -1.08473    0.173074    0.198084    0.0632633
36
Energy=-230.945024552 Properties=species:S:1:pos:R:3:forces:R:3
C -6.9299     0.397893  -0.481284  0.667383  -0.577711  -0.869731 
N -5.8921    -0.216914  -1.34547  -2.78874   -0.0807457  1.51391  
C -6.22094   -0.17978   -2.72479  -0.723842   0.368524  -0.84262  
C -4.64548   -0.313968  -0.861419  1.26355    0.252701  -0.962894 
C -4.31881   -0.653786   0.448652  1.13067   -0.637433  -0.738936 
C -2.98109   -0.860573   0.74847   0.391515   0.407521   1.21591  
C -1.93707   -0.723049  -0.167838  0.198357   3.57441    1.32166  
C -0.512894  -0.26801    0.169817  1.97456   -3.14999    0.472579 
C  0.324375   0.575058   0.835093 -2.53652    0.99223    0.0177597
C  1.71325    0.754454   1.30538   0.460215  -4.24451   -1.8126   
C  2.69538    1.57303    0.728248 -1.55156   -0.688089   0.86779  
C  3.99873    1.21637    0.767553  1.53944    1.08309   -0.25069  
C  4.44442    0.0595684  1.37934   0.0187979  0.504095   0.379521 
N  5.84974   -0.218776   1.47186  -0.250654  -1.38165   -0.659873 
O  6.62823    0.687394   1.35285   0.316683   0.934946   0.0489421
O  6.19391   -1.38857    1.57629  -0.397961   0.263541   0.291342 
C  3.49199   -0.761549   1.95602   0.282652  -0.296966   0.385338 
C  2.15534   -0.478304   1.90561   0.402335   1.56413   -0.874266 
C -2.29849   -0.298834  -1.44844   0.533176  -0.33039    0.120531 
C -3.58888   -0.047679  -1.77805  -0.466582  -0.767277   0.20589  
H -6.66399    1.40576   -0.187402  0.324791   0.110808   0.349726 
H -7.14839   -0.244356   0.350947  0.0774951 -0.079807   0.553938 
H -7.82042    0.487152  -1.06401  -0.666566  -0.0372153 -0.360601 
H -7.27783   -0.439496  -3.01968   0.850946   0.211007   0.941693 
H -6.00932    0.813366  -3.04296  -0.286588   1.31588   -0.873044 
H -5.6105    -0.784458  -3.34913   0.724998  -0.998215  -0.134441 
H -4.99123   -0.890937   1.23155  -0.809658   0.136505   0.174786 
H -2.78029   -1.0387     1.81915   0.2479    -0.0573535 -0.668097 
H -0.0395586 -1.19391   -0.222768  1.02418    0.524396  -0.0423481
H -0.140571   1.42903    1.25006  -1.38289    1.24362    0.2976   
H  2.40658    2.45872    0.252261 -0.38935    1.00257   -0.692092 
H  4.68927    1.90042    0.267275  0.0955469 -0.411909   0.235903 
H  3.83553   -1.6487     2.4224    0.223027  -0.781147   0.317353 
H  1.43951   -1.21576    2.16944  -0.395536  -0.234277   0.429139 
H -1.51721   -0.144124  -2.16488   0.249163   0.236449  -0.265276 
H -3.75841    0.316723  -2.77266  -0.350933   0.0282758 -0.0938093
36
Energy=-231.332822682 Properties=species:S:1:pos:R:3:forces:R:3
C  4.14527    2.49604    0.257369  -0.861511   -1.15559   -0.331977  
N  3.45469    1.23221    0.61371    1.99704     1.25603   -0.952042  
C  4.16354    0.491388   1.59431    0.9145     -0.752947   0.249637  
C  2.13867    1.10357    0.391561  -1.03675    -0.625986   0.969091  
C  1.46743    1.5672    -0.736693  -0.905512   -0.957351   0.720825  
C  0.133697   1.21856   -0.884206  -1.34716     0.381567  -0.683708  
C -0.58916    0.458022   0.0364303  0.581886   -0.7595     0.318213  
C -1.92862   -0.123096   0.169162  -3.23451     0.815158  -1.4833    
C -2.60949   -0.994626  -0.625334   1.41294    -1.82081   -1.12678   
C -3.9513    -1.66011   -0.803444  -0.41196     4.09486    3.28901   
C -4.71782   -1.9709    -1.9364     1.82641     0.158777   1.38593   
C -6.06499   -1.86268   -1.90676   -1.32661    -0.647072  -1.04242   
C -6.7637    -1.46629   -0.781679   0.140592   -0.0282961 -0.300343  
N -8.1989    -1.40349   -0.805886  -0.0923963  -1.38783   -0.14214   
O -8.79012   -0.587554  -0.153157   0.0630803   0.814616   0.452893  
O -8.75769   -2.29928   -1.42482    0.305116    0.340634  -0.209514  
C -6.02672   -1.15624    0.347324  -0.434373    0.102845   0.487865  
C -4.66024   -1.19978    0.363136  -0.842371   -0.878712  -1.67898   
C  0.0965785  0.0844493  1.19433   -0.0356617   0.279641  -0.0554673 
C  1.38971    0.433858   1.40056    0.276244    0.0962058 -0.623309  
H  5.09388    2.33659   -0.240201   0.292865   -0.240508   0.256327  
H  4.225      3.09867    1.14241    0.38409     0.356487   0.456218  
H  3.53292    3.02438   -0.440093  -0.474745    0.381101  -0.434354  
H  4.70533   -0.445607   1.27817   -0.516756    0.894268  -0.388045  
H  4.86893    1.17505    2.00344    1.07361     0.295226   0.391436  
H  3.57874    0.195689   2.43016   -0.629271   -0.334519   0.65369   
H  1.89064    2.06651   -1.5691     0.623971    0.450303  -0.183686  
H -0.363351   1.68951   -1.74997    0.00779922 -0.65686    0.382262  
H -2.55597    0.467468   0.871385   0.489627   -0.335201  -0.101514  
H -2.00388   -1.58983   -1.25509    1.51207    -0.0120888 -1.2037    
H -4.23371   -2.27444   -2.81271    0.616372   -0.271387  -1.10918   
H -6.57686   -2.09758   -2.8437    -0.159102    0.126104   0.428947  
H -6.56407   -0.850539   1.20777   -0.418248    0.366073   0.713647  
H -4.11804   -0.764534   1.16466    0.115698   -0.209245   0.557055  
H -0.440733  -0.465551   1.94026   -0.0770055  -0.174552   0.34681   
H  1.81328    0.137686   2.34059    0.170027    0.0385603 -0.00939171
36
Energy=-231.300390091 Properties=species:S:1:pos:R:3:forces:R:3
C -6.71394   1.73341    0.186963    0.872459  -0.879437   0.0918915
N -6.04747   0.509739  -0.323712   -2.54381    1.99042    0.802287 
C -6.76434  -0.0483165 -1.41259    -0.0343026  0.227487  -1.39243  
C -4.74254   0.315414  -0.0845627   0.925927  -0.548931  -1.20119  
C -4.09256   0.619729   1.1085      0.669371  -1.16205   -0.427757 
C -2.77368   0.215512   1.24748     0.624954   0.826415   0.647128 
C -2.04484  -0.450732   0.260859    0.960552   3.26168   -0.157111 
C -0.546156 -0.357969   0.131564    1.59745   -2.81085    1.00759  
C  0.556057  0.421577   0.309917   -3.10681    0.937649  -0.226478 
C  2.00258   0.357941   0.313764    0.589207  -3.78249    0.727912 
C  2.78131   0.277723  -0.850224   -1.07674    0.40061    1.52027  
C  3.99606  -0.314943  -0.826096    1.68399    0.0351896 -1.17292  
C  4.54856  -0.852651   0.321395   -0.149257   0.613437   0.0241942
N  5.87938  -1.39172    0.321041   -0.163445  -1.57458   -0.252188 
O  6.76977  -0.719952  -0.123114    0.328811   0.775773  -0.217947 
O  6.02953  -2.55295    0.677123   -0.368473   0.589004   0.28022  
C  3.7974   -0.782897   1.48106     0.415402  -0.102505   0.225715 
C  2.54301  -0.239612   1.50803    -0.314729   0.602762  -1.93904  
C -2.70599  -0.661685  -0.951118    0.642549  -0.355414   0.231931 
C -3.98256  -0.250894  -1.14722    -0.187648  -0.279159   0.806137 
H -6.93732   1.69387    1.24592    -0.341886  -0.294337   0.143997 
H -7.57419   1.93815   -0.422028   -0.467533  -0.0375778  0.120869 
H -6.02829   2.54255    0.061433    0.553445   0.812815  -0.0970888
H -7.24182   0.669028  -2.13982     0.752216  -0.226286   0.64976  
H -6.08282  -0.671374  -1.94143     0.173389  -0.478973  -0.778218 
H -7.5479   -0.707388  -1.1302     -0.963912  -0.47054    0.873766 
H -4.52647   1.02823    1.98381    -0.72411    0.450483   0.18942  
H -2.28982   0.563874   2.17641     0.0158011 -0.484026  -0.548109 
H -0.343788 -1.44396    0.00858158  0.846298   0.327533  -0.432439 
H  0.355013  1.44593    0.476993   -0.88303    1.47754    0.313323 
H  2.40497   0.669648  -1.7442     -0.526352   0.363032  -1.07053  
H  4.51848  -0.356989  -1.78544     0.146163  -0.149564   0.416626 
H  4.22181  -1.19759    2.35884     0.21412   -0.379543   0.74549  
H  1.91357  -0.382538   2.35019    -0.265271   0.227623   0.547067 
H -2.162    -1.13432   -1.74378     0.193796  -0.028141  -0.387335 
H -4.38608  -0.419149  -2.12683    -0.0885895  0.124961  -0.0648156
36
Energy=-229.485843406 Properties=species:S:1:pos:R:3:forces:R:3
C -5.9865   -1.85089    2.97827    0.124386   0.968008  -0.815354 
N -5.37506  -0.630747   2.39684   -1.93092   -2.01058    1.65042  
C -5.67434   0.523802   3.16391    0.692091   0.534263   0.999084 
C -4.298    -0.767381   1.61003    1.40186    1.11348    0.322761 
C -4.12609  -1.76382    0.652927   0.983319   1.21964   -0.435029 
C -3.02355  -1.67409   -0.18284    1.60261   -1.06511   -1.06685  
C -2.0589   -0.667743  -0.110557   2.37134    3.37343    2.21826  
C -0.55115  -0.168364  -0.361091   0.311551  -4.27429   -4.80539  
C  0.341072  0.846978  -0.526601  -2.03206    1.26946    1.4961   
C  1.6175    1.22988   -1.17531    0.0830076 -4.75894   -1.04492  
C  1.79419   2.09634   -2.26423   -0.605909  -0.813862   1.94553  
C  2.78086   1.88022   -3.16269    0.702538   0.923725  -1.38302  
C  3.67237   0.828359  -3.06314   -0.30285    0.649604   0.073466 
N  4.73221   0.714338  -4.0251     1.09266   -0.861502   0.762981 
O  4.48279   0.593667  -5.19325   -0.616787   0.327243  -0.620818 
O  5.86824   0.659133  -3.57323   -0.479964   0.152007   0.112125 
C  3.5165   -0.0376018 -1.99556    0.74974   -0.115356   0.0147115
C  2.50823   0.101416  -1.08262   -0.394099   1.57268   -1.00062  
C -2.22222   0.264047   0.916872  -1.473      0.241745   0.799281 
C -3.26323   0.195534   1.78198   -0.621746  -0.113865  -0.133766 
H -5.94857  -1.84015    4.06054    0.431522  -0.0437409  0.214534 
H -5.53246  -2.72218    2.54521    0.309967  -0.343589   0.129009 
H -7.02289  -1.86392    2.72081   -0.939904  -0.0394768 -0.252682 
H -5.49132   0.470657   4.27527    0.212366  -0.323299  -0.836717 
H -5.09895   1.32183    2.75841    0.451358   0.834014  -0.0648435
H -6.67799   0.858851   3.07166   -1.29815   -0.239875  -0.268907 
H -4.80993  -2.53335    0.404931  -0.603823  -0.376374   0.273844 
H -2.89627  -2.53857   -0.857285   0.0845544  0.646182   0.0247171
H -0.327478 -1.09405   -0.934259   1.45056    0.249517  -0.309485 
H  0.151826  1.70635    0.0593105 -1.20391    1.44643    0.735875 
H  1.14302   2.90649   -2.38285   -0.863405   0.929463  -0.1811   
H  2.8247    2.58942   -3.99345    0.25106   -0.352412   0.107376 
H  4.19946  -0.844322  -1.92242    0.478378  -0.728428   0.0820285
H  2.28764  -0.682322  -0.40221    0.0548342 -0.24598    0.548071 
H -1.4775    1.02636    1.02592   -0.258019   0.333791   0.405472 
H -3.27529   0.930521   2.56329   -0.215162  -0.0780023  0.303846 
36
Energy=-233.103828175 Properties=species:S:1:pos:R:3:forces:R:3
C -4.37234    0.617616   4.80282   1.22233    0.180453   -0.150677  
N -2.94516    0.319211   4.52987  -1.57378    0.528356    0.837888  
C -2.30932   -0.359126   5.60145   1.32404   -0.290586    0.46975   
C -2.52791    0.236788   3.2583    0.833033  -1.12772    -0.411609  
C -2.92142    1.08789    2.22909   1.15631   -0.476672   -0.677396  
C -2.28032    0.962993   1.00618  -0.846804   0.584223   -0.65349   
C -1.28693    0.0223534  0.728894 -0.563529   0.296376   -0.067768  
C -0.718902  -0.200953  -0.557106  0.961073  -0.895364   -1.07018   
C -0.730771   0.554433  -1.69008  -1.25176   -0.571443    2.49387   
C -0.27466    0.188859  -2.94953   1.73391    0.903792   -1.92195   
C  0.0563197 -1.11319   -3.35306  -0.451916   1.47171     0.407343  
C  0.679536  -1.3306    -4.53281   0.438635  -1.57478    -0.905331  
C  1.00877   -0.313138  -5.40888  -0.0156228 -0.328963    0.315254  
N  1.63738   -0.625165  -6.66239  -1.25092   -0.170285   -0.798958  
O  2.66148   -0.0911611 -6.99013   0.698612   0.485141    0.299703  
O  1.00354   -1.36861   -7.39949   0.1973    -0.141225    0.48561   
C  0.689939   0.978836  -5.03063   0.334476   0.209159   -0.263562  
C  0.103872   1.26526   -3.82901  -0.165092  -1.79129     0.630932  
C -0.981162  -0.867354   1.7611    0.178993  -0.00209428 -0.436376  
C -1.60786   -0.808609   2.96135   0.0039973  0.614498    0.0494286 
H -4.69021    0.236345   5.76534   0.015722  -0.399473   -0.0991959 
H -4.96704    0.257007   3.98481  -0.395656  -0.382437   -0.188671  
H -4.49655    1.67725    4.85106  -0.126868   0.956768   -0.00904619
H -1.18918   -0.486865   5.58122  -1.06764    0.661824   -0.417378  
H -2.57854    0.176419   6.4807    0.164294   0.686431    0.950772  
H -2.68914   -1.33652    5.77032  -0.509243  -1.36783    -0.103313  
H -3.58264    1.91179    2.30181  -0.654418   0.236048    0.532912  
H -2.69792    1.60294    0.209638  0.620342  -0.316192    0.300726  
H -0.15029   -1.15335   -0.628347 -0.36242    0.579558    0.123342  
H -1.22974    1.48226   -1.60177  -0.285737   1.00381    -0.0839088 
H -0.171638  -1.91644   -2.72278  -0.284942  -0.928797    0.712842  
H  0.924146  -2.37351   -4.75082   0.0647876  0.375336   -0.281404  
H  0.945162   1.75728   -5.70253   0.247266   0.710638   -0.430626  
H  0.0589845  2.26556   -3.47797  -0.407525   0.557762    0.0361694 
H -0.251819  -1.62796    1.56831   0.208545  -0.329255   -0.00901281
H -1.33477   -1.56385    3.67256  -0.189788   0.0525185   0.333319  
36
Energy=-232.753932393 Properties=species:S:1:pos:R:3:forces:R:3
C  2.12975   3.97364   2.56646    0.184283   -0.619309  -0.946548 
N  2.40238   2.79397   1.70938    0.407737    2.47148    1.84543  
C  3.71328   2.29106   1.90859    0.313103   -1.27877    0.571338 
C  1.36737   2.06013   1.27577    0.102877   -1.67031    0.109484 
C  0.155517  2.57362   0.821664  -0.0603676  -1.24929   -0.635253 
C -0.753666  1.68775   0.264209  -0.959766    0.624054   0.118047 
C -0.547657  0.311579  0.153659  -0.309721    0.730562   0.697036 
C -1.52513  -0.62103  -0.294668  -0.441085   -1.35256   -0.670903 
C -2.69169  -0.445034 -0.974761   4.21249    -0.465857   0.274367 
C -3.39782  -1.58415  -1.4665    -3.43383     0.793257   0.447507 
C -3.20301  -2.74035  -2.23655    0.439334    1.87639    1.42273  
C -4.2425   -3.55107  -2.53598   -0.203531   -1.53379   -0.948929 
C -5.53261  -3.31301  -2.10003    0.110804   -0.0885284 -0.0878401
N -6.59709  -4.22437  -2.41785    1.13811    -1.04411    0.318639 
O -7.73003  -3.96429  -2.11757   -0.732894    0.701293   0.123117 
O -6.25731  -5.30624  -2.87815   -0.00403703  0.3195    -0.231236 
C -5.7464   -2.17839  -1.33789   -0.552841    0.186484   0.062475 
C -4.74451  -1.29571  -1.04384    0.435081   -1.43557   -1.46114  
C  0.643347 -0.174678  0.697334  -0.448073   -0.263243  -0.187769 
C  1.54564   0.64746   1.28621    0.0122379   0.52055   -0.444584 
H  2.74818   3.97534   3.45551   -0.140739   -0.346118   0.280773 
H  1.07855   4.02387   2.77925   -0.35339    -0.0579909  0.384004 
H  2.39283   4.85517   2.02399    0.199843    0.826955  -0.500419 
H  3.90724   1.68679   2.84062   -0.52367     0.317171  -0.519522 
H  3.95037   1.69707   1.0581     0.26611    -0.882553  -0.662109 
H  4.46372   3.04265   1.91352    0.299439    1.1836     0.0872389
H -0.114132  3.59465   0.743452   0.243655    0.755726   0.356504 
H -1.72646   2.1412    0.0064284  0.52222    -0.499973  -0.158646 
H -1.26804  -1.67657  -0.0597204 -0.0895603   0.660748  -0.208705 
H -2.9062    0.555599 -1.24      -0.812344    0.526966  -0.282881 
H -2.24395  -2.96224  -2.59067    1.1811     -0.247515  -0.40701  
H -4.00183  -4.41245  -3.16458   -0.426438    0.152938   0.194985 
H -6.73629  -1.99668  -1.0067    -0.820269    0.200572   0.255052 
H -4.97092  -0.341004 -0.639925  -0.117335    0.283939   0.590415 
H  0.814658 -1.23169   0.665549   0.098602   -0.365491   0.0812924
H  2.40732   0.172096  1.7132     0.262861    0.26879    0.133064 
36
Energy=-231.453213842 Properties=species:S:1:pos:R:3:forces:R:3
C -2.21477   -4.23355   4.01652   0.270022   1.19703   -0.0172891
N -1.84583   -2.80087   3.90059  -1.00049   -1.98613    0.934736 
C -1.14372   -2.28698   5.02125  -0.0422627  0.689188   0.940013 
C -1.7742    -2.26503   2.67358   1.18474    1.10296   -0.594204 
C -2.65545   -2.53298   1.62951   0.809241   1.22765   -0.30353  
C -2.53375   -1.78033   0.471565 -0.0884863  0.139629  -1.9923   
C -1.5689    -0.79167   0.271298  1.6932     2.04446    0.922554 
C -0.931733   0.238783 -0.675623 -2.95254   -2.58317   -2.93877  
C -1.03468    1.57054  -0.940578 -0.225756  -3.03791    1.94754  
C -0.912208   2.10155  -2.21736   1.03687    2.77742   -0.798541 
C -0.566749   1.46726  -3.41988  -0.572356   0.634967   1.36429  
C -0.389452   2.18609  -4.55094   0.385519  -0.637955  -1.66529  
C -0.550104   3.55815  -4.60375   0.080536  -0.0735283 -0.134072 
N -0.380416   4.26668  -5.8422   -1.0009    -1.08697   -0.439112 
O -0.216319   5.45596  -5.84885   0.341692   0.849742   0.472281 
O -0.542958   3.60693  -6.86008   0.35297   -0.0717476  0.199738 
C -0.892102   4.20337  -3.42874   0.0523161  0.437134   0.0599025
C -1.03717    3.5365   -2.24399   0.512218  -1.49448   -0.887599 
C -0.651641  -0.612393  1.30909  -0.158875  -0.399822   0.706299 
C -0.707216  -1.35038   2.44448  -0.560854  -0.282177   0.305594 
H -1.71269   -4.84352   3.27577  -0.155721   0.0328042 -0.471178 
H -3.28268   -4.34446   4.00611  -0.509735  -0.18758   -0.308578 
H -1.86297   -4.57482   4.96539   0.0667773 -0.392591   0.629811 
H -1.55561   -1.38274   5.5543   -0.23387   -0.77448   -0.804371 
H -1.08694   -3.09603   5.71014  -0.0714577 -0.284358   1.05279  
H -0.128168  -2.04525   4.82558   1.10918    0.299597  -0.373867 
H -3.4974    -3.17467   1.65569  -0.233818  -0.632537   0.41289  
H -3.20045   -2.10072  -0.347746  0.256848   0.620587   0.300183 
H -0.647025  -0.396297 -1.54227   0.196351   0.577865   0.0851527
H -1.25583    2.17578  -0.102474 -0.467778   0.840368   0.425925 
H -0.432731   0.429774 -3.42962   0.174053  -1.19184   -0.0612239
H -0.0934704  1.61134  -5.43247  -0.0827065  0.494518   0.0358512
H -1.01255    5.25517  -3.47098  -0.0285114  0.862988   0.0466596
H -1.09489    4.0718   -1.32967  -0.443187   0.27184    0.441863 
H  0.126897   0.110465  1.17132   0.373432   0.153259   0.243464 
H  0.0687974 -1.16877   3.16253  -0.0666678 -0.136742   0.262387 
36
Energy=-232.148776524 Properties=species:S:1:pos:R:3:forces:R:3
C -3.94749    0.156848   5.07021   0.903237   -0.321216  -0.822687  
N -3.08817   -0.858302   4.41195  -1.03116     1.84506    2.82735   
C -3.37803   -2.16628    4.87762  -0.80879    -0.888298   0.512425  
C -2.50278   -0.574487   3.23953   0.00830683 -1.17218   -0.974744  
C -1.94652    0.655494   2.89865   0.778526   -0.772035  -0.795467  
C -1.24375    0.739024   1.70648  -0.274777    1.13373   -0.166167  
C -1.08068   -0.319509   0.81126  -1.3138      1.94619   -0.561297  
C -0.720419  -0.0900797 -0.587252  2.1487     -1.20823   -1.47653   
C -0.624517   0.940814  -1.47181  -1.59443    -0.300257   2.82528   
C -0.207498   1.1464    -2.81839   2.79361    -1.60825   -1.02806   
C -0.74611    0.425556  -3.8945    0.607618    1.02238    1.31496   
C -0.0573969  0.297672  -5.05069  -0.454809   -0.552518  -1.92287   
C  1.18496    0.868964  -5.2539   -0.477671    0.373483   0.015931  
N  1.83591    0.783076  -6.53074   1.05164    -1.0622     0.31095   
O  1.17737    0.938039  -7.52253  -0.729135    0.300778  -0.45919   
O  3.0148     0.455244  -6.55353  -0.337205    0.472756   0.388484  
C  1.73386    1.58544   -4.20543   0.303318    0.116445  -0.233863  
C  1.10698    1.70836   -2.99658  -1.81949    -0.987075  -0.156585  
C -1.72502   -1.51166    1.14908   0.616224    0.129867  -0.65323   
C -2.45468   -1.63003    2.28504   0.517521    0.338638   0.551916  
H -3.38957    0.90196    5.62373   0.228699   -0.11902    0.404549  
H -4.68608   -0.348976   5.66305  -0.0820872   0.0158449  0.431983  
H -4.45997    0.687402   4.2979   -0.521454    0.51686   -0.63118   
H -3.87682   -2.26195    5.88435   0.499247    0.682155  -1.03584   
H -4.00589   -2.60611    4.13958  -1.22105    -0.882999  -0.378854  
H -2.54317   -2.82098    4.92705   1.28927    -0.267106   0.058831  
H -1.89558    1.52155    3.50585  -0.440704    0.305678   0.708489  
H -0.905428   1.75839    1.45187   0.145327   -0.741906  -0.0733067 
H -0.238263  -1.03809   -0.910127 -0.403572    0.364097  -0.480661  
H -1.04018    1.85395   -1.13858  -0.458847    1.20077    0.903701  
H -1.68357   -0.0263788 -3.78798  -1.0602     -0.594198   0.204478  
H -0.542128  -0.305107  -5.82318   0.417932    0.233064  -0.0425801 
H  2.68704    2.02056   -4.36256   0.797872    0.314658   0.00235077
H  1.63305    2.0814    -2.154     0.127201    0.515783   0.412014  
H -1.65394   -2.33204    0.463853 -0.111215   -0.311705  -0.266593  
H -2.94741   -2.57149    2.43219  -0.0938416  -0.0390427  0.286008  
36
Energy=-231.498394062 Properties=species:S:1:pos:R:3:forces:R:3
C -6.75946   1.16945   -1.42383    0.801684    0.416892   0.842697  
N -5.98103   0.852129  -0.201639  -2.74881     0.768193  -1.85414   
C -6.82183   0.351198   0.824581  -0.64982    -1.25062    0.362881  
C -4.66952   0.59637   -0.312632   0.575526   -1.3183     0.851175  
C -3.78468   1.28958   -1.13422    0.753395   -0.668295   0.896925  
C -2.43359   1.0012    -1.01794    0.972007    0.245561  -0.803163  
C -1.90338   0.0423656 -0.153055  -0.51277     0.275671  -0.0312818 
C -0.557564 -0.375828   0.137358   2.59758    -0.361732  -0.872594  
C  0.56821   0.371979   0.304071  -0.35146     1.63073    2.82419   
C  1.98013   0.0754034  0.782559  -1.95533    -2.63386   -3.81716   
C  3.15931   0.692017   1.22644   -2.43046    -0.355554  -0.324773  
C  4.36733   0.169166   0.918575   1.66628     0.389087   0.44577   
C  4.51995  -0.989323   0.179838   0.0477118   0.0191505  0.0789043 
N  5.82278  -1.53061   -0.0928978  0.340113    0.886093   1.23539   
O  5.93179  -2.63147   -0.55933   -0.334882   -0.740432  -0.668872  
O  6.77658  -0.871144   0.298444  -0.200165    0.0930116 -0.278059  
C  3.36928  -1.61417   -0.266759   0.0711716  -0.599811  -0.218039  
C  2.12226  -1.10661   -0.0286462  2.17119     0.555635   0.888514  
C -2.83067  -0.689655   0.591784   0.207925   -0.144156  -0.23119   
C -4.16368  -0.46978    0.484223   0.183853    0.641603  -0.201827  
H -7.80357   0.900797  -1.3212     0.0849645  -0.366945   0.00886865
H -6.28342   0.711322  -2.27019   -0.0119467  -0.388122  -0.466149  
H -6.74167   2.2265    -1.57516    0.0192615   0.96782   -0.233045  
H -7.74462  -0.213776   0.507249   1.02622     0.324948  -0.1613    
H -6.22019  -0.284859   1.42941   -0.0645734  -0.693212   0.689866  
H -7.17663   1.08839    1.50188   -0.357763    1.28947    0.357593  
H -4.0113    2.10788   -1.76696   -0.690842    0.285099  -0.407657  
H -1.79611   1.51784   -1.75625   -0.00474124 -0.248158   0.720783  
H -0.388837 -1.46932    0.031248  -0.622246    0.567479   0.605062  
H  0.398906  1.40451    0.455222  -0.530895    1.34252   -0.22582   
H  3.09486   1.57229    1.78804   -0.0780219   1.10079    0.684796  
H  5.23067   0.732607   1.28219   -0.0487174  -0.418829  -0.239057  
H  3.48863  -2.50066   -0.834623   0.0884832  -0.692236  -0.56421   
H  1.27939  -1.48546   -0.550085   0.0728807  -0.566159  -0.0550131 
H -2.45993  -1.4614     1.23567    0.0300972  -0.305394   0.22054   
H -4.79548  -1.11423    1.06413   -0.116905   -0.0479381 -0.0606102 
36
Energy=-233.9717527 Properties=species:S:1:pos:R:3:forces:R:3
C -0.105484   5.09879  -2.19366   -0.303098  -0.266644  -0.204305 
N  1.01438    4.74831  -1.36459    0.112314  -0.0744231 -0.273525 
C  2.15614    5.63175  -1.39211    0.015437   0.519521  -0.136087 
C  1.15372    3.45893  -0.942618   0.511824  -0.197535   0.602359 
C  0.306031   2.42898  -1.38346    0.332245   0.343703   0.17864  
C  0.466241   1.13802  -0.954857   0.287996   0.0158239  0.0968099
C  1.47472    0.769412 -0.0427476 -0.734016   0.375406   0.0998976
C  1.59803   -0.542406  0.523636  -0.017074  -0.793127  -0.451878 
C  0.950939  -1.66685   0.0889391  0.756236   0.840833   0.79331  
C  1.09009   -2.95741   0.69095   -0.107136  -0.32786    0.138713 
C  1.81562   -3.20755   1.87448    0.167076   0.565899  -0.301526 
C  1.9427    -4.481     2.35696   -0.424149  -0.0565016  0.0459422
C  1.25653   -5.5195    1.71413    0.357835  -0.0839834 -0.0734713
N  1.38208   -6.8293    2.24772    0.384386   0.529345   0.770347 
O  1.97056   -6.95449   3.31312   -0.0903909 -0.07677   -0.208507 
O  0.89135   -7.73708   1.63136   -0.395372  -0.891401  -0.481763 
C  0.521015  -5.3205    0.543987  -0.0168667  0.84251    0.474825 
C  0.425985  -4.03217   0.0727765 -0.0132332  0.174469  -0.473221 
C  2.24422    1.82674   0.45796    0.404844  -0.340223  -0.157528 
C  2.13914    3.11851   0.0196065 -0.68659   -0.208383  -0.555041 
H -0.318658   6.13951  -2.04629   -0.0405037  0.676238  -0.0544354
H -0.991985   4.55713  -1.8405     0.179184   0.13699   -0.206596 
H  0.0370353  4.91533  -3.28462    0.0411748 -0.0265259  0.574473 
H  2.24553    6.25541  -0.497215  -0.0555807 -0.274858   0.264842 
H  3.08786    5.09369  -1.55227    0.0280257 -0.155667   0.112525 
H  2.06798    6.35506  -2.20497   -0.174025  -0.178443  -0.197449 
H -0.471642   2.69897  -2.07025   -0.144509  -0.368661  -0.19025  
H -0.201622   0.41072  -1.35469   -0.271511  -0.450464  -0.0956553
H  2.33316   -0.656681  1.32869   -0.36867    0.223947  -0.317803 
H  0.293501  -1.64361  -0.75216   -0.245866   0.219127  -0.305052 
H  2.29576   -2.36275   2.37002   -0.106     -0.44839   -0.056785 
H  2.49362   -4.6965    3.26395   -0.0425615 -0.0154063 -0.160767 
H -0.0488487 -6.08835   0.0718845  0.0377683 -0.519666  -0.0385372
H -0.148212  -3.81909  -0.835667   0.20239   -0.180486   0.39036  
H  3.01551    1.56968   1.15927    0.179297   0.0785504  0.328671 
H  2.77053    3.85892   0.452047   0.239118   0.393056   0.0684668
36
Energy=-233.153869456 Properties=species:S:1:pos:R:3:forces:R:3
C  4.06562   -1.66247   -4.61201    0.61318    0.207656   -0.260788  
N  3.09581   -0.609032  -4.48469   -0.0178662  0.0865789  -0.435285  
C  3.1196     0.398679  -5.51904   -0.766844   0.0402068  -0.379276  
C  2.50947   -0.360714  -3.27865   -0.64432    0.361248    0.0924185 
C  2.92615   -0.995222  -2.09649   -0.29323    0.369025   -0.367134  
C  2.33051   -0.727138  -0.892629  -0.190675   0.324998   -0.00822646
C  1.26329    0.184293  -0.769406   0.0878451 -0.899659   -0.433348  
C  0.529496   0.412412   0.441616   0.0551121  0.0839543   1.82389   
C  0.944128   0.0615957  1.69743    1.43724    0.399639   -0.0985235 
C  0.394343   0.26728    3.02742   -2.16192    0.598727   -0.846206  
C  0.948618   0.636607   4.27084    0.881956  -0.545866   -1.30747   
C  0.151994   0.777711   5.37361   -0.636125   0.0678813  -0.0345548 
C -1.23527    0.649251   5.22682    0.343806  -0.294848   -0.162282  
N -2.03283    0.831156   6.38747   -1.13276    0.663891   -0.241752  
O -2.96191    1.62385    6.31338    0.311581  -0.31924    -0.0785925 
O -1.76917    0.182126   7.36421    0.366667  -0.311668    0.691128  
C -1.83102    0.291168   4.01576    0.630571   0.649694    0.0809752 
C -1.00279    0.138684   2.92872   -0.440711  -0.22136     0.193863  
C  0.800571   0.73011   -1.97305    0.0722436  0.431996    0.367984  
C  1.39909    0.517378  -3.18482    0.644876  -0.616123    0.400085  
H  3.99452   -2.28117   -3.73885   -0.0605391 -0.63311    -0.0716256 
H  5.05956   -1.19931   -4.57245    0.248223  -0.231681   -0.313336  
H  3.98935   -2.31167   -5.51583   -0.263375   0.782261    0.447551  
H  2.63376    1.33077   -5.21417    0.388777  -0.153957    0.271822  
H  4.11909    0.616258  -5.8891     0.228216  -0.0663326   0.260557  
H  2.53219    0.0684748 -6.37786   -0.0132727 -0.254249   -0.244518  
H  3.7311    -1.69848   -2.17915    0.122752  -0.0385521   0.591157  
H  2.72054   -1.23085   -0.0387942  0.0632445 -0.193072    0.516515  
H -0.408074   0.973338   0.352731   0.383994  -0.161658   -0.0703382 
H  1.89144   -0.402085   1.86423    0.897215  -0.304936   -0.723682  
H  2.02922    0.772612   4.33064   -0.303077  -0.00421607  0.0706184 
H  0.555148   1.06166    6.33767   -0.0191095 -0.0928772  -0.135728  
H -2.88674    0.24005    3.87413   -0.444646  -0.100402    0.31578   
H -1.41994   -0.131138   1.95221    0.0734855  0.0976312   0.609198  
H -0.0163599  1.42337   -1.90364   -0.341195   0.119002   -0.138224  
H  0.983012   0.979023  -4.04947   -0.121324   0.159418   -0.382651  
36
Energy=-232.771882851 Properties=species:S:1:pos:R:3:forces:R:3
C  0.274288  -5.33915  -1.76035     -0.299816   -0.571827   0.290859  
N  1.18297   -4.75624  -0.811165     0.774263   -0.39695   -0.344234  
C  1.94889   -5.67383  -0.000921802 -0.0893003  -0.379695   0.0892567 
C  1.04034   -3.45231  -0.437805     0.57106     0.582159   0.343051  
C -0.0643687 -2.67651  -0.826997     0.500717   -0.471384   0.446566  
C -0.194691  -1.37046  -0.435585     0.344269    0.338651   0.477071  
C  0.770053  -0.726447  0.364014     1.18775    -0.560461  -2.27873   
C  0.842009   0.737541  0.41321     -0.248535    2.03451    0.623088  
C  1.54946    1.72678  -0.213674    -1.63463    -2.64631   -0.367267  
C  1.48399    3.16248  -0.0512912   -0.461107    1.00544    1.75843   
C  0.692566   4.12769  -0.708349     0.319732   -1.39756   -0.451669  
C  0.737      5.44054  -0.327483     0.0919407   0.139011   0.53757   
C  1.50318    5.79495   0.790511     0.19146    -0.110718  -0.395899  
N  1.51374    7.15912   1.18421     -0.733079    0.375449  -0.588449  
O  0.824521   7.94033   0.54255      0.261645   -0.175116   0.232777  
O  2.18625    7.46613   2.13197      0.499252    0.323826   0.681342  
C  2.2979     4.87464   1.477       -0.701365   -0.221679  -0.393087  
C  2.24635    3.56535   1.05992      0.340478   -0.183484  -0.134007  
C  1.90827   -1.48733   0.657802    -0.300538    0.427832   0.431986  
C  2.0505    -2.80541   0.319755    -1.03374    -0.140395  -0.409713  
H -0.219831  -4.53951  -2.27676      0.00167214  0.0573493 -0.626519  
H -0.507009  -5.8572   -1.19008     -0.0996656  -0.416893  -0.224644  
H  0.711792  -6.03411  -2.51519      0.100337    0.492942   0.798011  
H  2.60702   -6.3333   -0.575155     0.0873241   0.377437  -0.292623  
H  2.52977   -5.15619   0.759283    -0.0463618  -0.0708876 -0.208059  
H  1.2862    -6.36297   0.525941    -0.361432   -0.0530441  0.167069  
H -0.800525  -3.15271  -1.44397     -0.434266    0.389348   0.0792432 
H -1.0733    -0.857634 -0.751706    -0.368375    0.494943  -0.141709  
H  0.125413   1.03578   1.18724      0.102535    0.66413   -0.146787  
H  2.19349    1.51643  -1.03901      0.479449   -0.737382  -0.407549  
H  0.0738717  3.80049  -1.54497      0.157447    0.163622   0.240666  
H  0.137523   6.19833  -0.816328     0.126747   -0.091857   0.054898  
H  2.84543    5.11619   2.35966      0.222922    0.439059   0.205285  
H  2.84199    2.80083   1.57089     -0.284529    0.384651  -0.15128   
H  2.6597    -1.01443   1.26156      0.392441    0.114121  -0.00186085
H  2.94878   -3.30928   0.590075     0.343293   -0.178837   0.106914  
36
Energy=-232.615193564 Properties=species:S:1:pos:R:3:forces:R:3
C  3.22606   -1.12746    -5.29233   0.217975   0.0774022 -0.608031  
N  3.78585   -0.577759   -4.08798  -0.418135   0.503405   0.362347  
C  5.21943   -0.417179   -4.02146   0.105808   0.60423   -0.397163  
C  3.04214   -0.622982   -2.94569   0.187002   0.494024   0.781068  
C  1.82286   -1.31684    -2.87069   0.642903   0.163646   0.127393  
C  1.09338   -1.35796    -1.71219   0.0621312  0.0426471  0.666867  
C  1.51138   -0.70114    -0.538006 -0.678156   2.4937    -0.50529   
C  0.604735  -0.294423    0.555781 -0.472731  -1.171      0.973418  
C  0.413875   0.828922    1.31323   1.45744    0.910645  -0.833193  
C -0.300233   1.11666     2.54736  -1.30898   -2.32093   -0.224958  
C -0.232449   2.14589     3.50956   1.04064   -0.114867  -1.37406   
C -0.984242   2.08278     4.65036  -0.767232  -0.1833    -0.135035  
C -1.89787    1.03154     4.80107   0.341652  -0.0208886 -0.0503284 
N -2.69326    1.01462     5.97725   0.104994  -1.14751    0.487884  
O -2.7565    -0.0424212   6.59021  -0.10228    0.242702  -0.299516  
O -3.24077    2.03003     6.3148   -0.266532   0.786242   0.212524  
C -2.00575   -0.00670875  3.87359   0.221822   0.696022  -0.230691  
C -1.22424    0.0748477   2.74512  -0.320846  -0.3708     0.576175  
C  2.67738    0.0640672  -0.663206  0.331736  -0.214512   0.191348  
C  3.4517     0.0920927  -1.79082  -0.569511  -0.721816  -0.335822  
H  3.6161    -2.12203    -5.38702   0.0144375 -1.00609   -0.352335  
H  3.61456   -0.568704   -6.15306  -0.2224     0.115561   0.0945636 
H  2.11295   -1.17465    -5.34642   1.07763    0.441742   0.144326  
H  5.53612    0.223036   -3.19224  -0.260013  -0.385306  -0.0593819 
H  5.75218   -1.36422    -3.97083  -0.0335037 -0.304691   0.139961  
H  5.58863    0.103377   -4.90712  -0.180403  -0.0425845 -0.274263  
H  1.48927   -1.81254    -3.76083  -0.34979   -0.309467   0.22435   
H  0.192211  -1.92582    -1.72962  -0.596735  -0.199542   0.161229  
H  0.0496576 -1.19752     0.834863 -0.112668   0.218882   0.198398  
H  0.848982   1.7659      1.04313   1.07488    0.317263  -0.873773  
H  0.458444   2.97075     3.33053  -0.148838  -0.205837   0.165258  
H -0.949434   2.86161     5.4019    0.0357018 -0.116437  -0.101989  
H -2.73077   -0.785308    3.94672  -0.283589  -0.250226   0.413211  
H -1.27802   -0.70785     1.98035  -0.248525   0.452543   0.608833  
H  3.01166    0.578213    0.218109  0.0749302  0.335143   0.119698  
H  4.3275     0.697747   -1.79561   0.349195   0.190005   0.00697907
36
Energy=-232.972404428 Properties=species:S:1:pos:R:3:forces:R:3
C  1.60409   -0.0213929  5.74341   0.245714    0.154828    0.584541  
N  0.697141   0.566715   4.79613   0.374822    0.0911553  -0.191701  
C -0.511472   1.14893    5.3319   -0.280311    0.178539   -0.583254  
C  0.804047   0.205789   3.4853   -0.485575    0.494585   -0.719331  
C  1.66263   -0.820335   3.05679  -0.61004     0.365518    0.0753122 
C  1.7508    -1.17456    1.73668  -0.379401    0.0228916  -0.596825  
C  1.00157   -0.527782   0.734089  1.25421     2.15065    -0.266531  
C  1.37249   -0.502494  -0.696139 -0.265843   -1.31678    -0.418032  
C  1.44312    0.444874  -1.68081   0.168599   -1.2235      2.09786   
C  1.66643    0.167946  -3.06935  -0.217049   -0.431621   -0.908851  
C  2.35304   -0.95517   -3.5762   -0.0588665   0.333221    0.993375  
C  2.48558   -1.13963   -4.92491  -0.411707    0.173615   -0.587724  
C  1.84204   -0.2507    -5.79567   0.18071     0.279417    0.63932   
N  1.96236   -0.483053  -7.19128   1.08709     0.224454   -0.875385  
O  3.02894   -0.194029  -7.71655  -0.461516   -0.159103    0.344879  
O  1.02436   -0.9581    -7.77374  -0.595316   -0.16831    -0.247855  
C  1.1459     0.871426  -5.34175   0.0492893  -0.950577    0.384979  
C  1.0447     1.04027   -3.98083   0.257642    0.428432    0.609916  
C  0.227827   0.554878   1.16993  -0.39586    -0.168447   -0.00050569
C  0.0840147  0.907187   2.4841    0.511571   -0.828609    0.226968  
H  1.03329   -0.71763    6.32625  -0.158682   -0.813153    0.593846  
H  1.94182    0.752139   6.44454   0.169069    0.00751884 -0.174501  
H  2.48693   -0.553323   5.31702  -0.808465    0.85421     0.384244  
H -1.21591    0.415284   5.73601   0.282146   -0.284764    0.279371  
H -0.323812   1.91858    6.07735   0.293544   -0.113679    0.132447  
H -1.06825    1.62521    4.52269   0.152937    0.0598358   0.115465  
H  2.24549   -1.31345    3.80942   0.131866   -0.446753   -0.37528   
H  2.40635   -1.97904    1.49595   0.389654   -0.378328   -0.351282  
H  1.51882   -1.54969   -0.985168  0.175439    0.235409   -0.478335  
H  1.40351    1.48815   -1.45672  -0.420391    0.425951    0.339897  
H  2.79955   -1.64857   -2.86234  -0.0702035   0.208798   -0.325308  
H  3.00709   -1.9947    -5.33656   0.00082082  0.130698    0.0717551 
H  0.607491   1.52804   -5.98688   0.0085363   0.174278   -0.46935   
H  0.500021   1.89822   -3.57142   0.199403   -0.351158   -0.260196  
H -0.347438   1.06652    0.421532 -0.0535327   0.32892    -0.14177   
H -0.531043   1.74208    2.72603  -0.260309    0.311859    0.097842  
36
Energy=-232.678041603 Properties=species:S:1:pos:R:3:forces:R:3
C  3.35363    5.22268   1.54186   0.509266    0.44464    0.0350001
N  2.46648    4.7156    0.531231  0.057348   -0.370401   0.306923 
C  1.69598    5.68923  -0.206989 -0.490485   -0.366177  -0.18683  
C  2.10414    3.40198   0.586675 -0.388267   -0.302758  -0.725375 
C  2.44912    2.57301   1.66719  -0.413883    0.132952  -0.492402 
C  2.06938    1.25774   1.70935  -0.331857   -0.567887  -0.269547 
C  1.32674    0.657094  0.673704  1.06576    -0.760272  -2.10845  
C  1.23344   -0.779165  0.323955 -0.750502   -0.424892   1.45918  
C  0.72413   -1.4474   -0.755919  0.0671002   0.96215   -1.31248  
C  0.369237  -2.83287  -1.02626   1.01562    -0.419767   2.45686  
C  0.0413512 -3.56727  -2.18508   0.132636    1.63227   -0.0126087
C -0.292391  -4.89083  -2.09905   0.429374   -0.276351   0.389686 
C -0.204961  -5.53106  -0.856059 -0.324967    0.0962144 -0.15906  
N -0.533858  -6.91109  -0.797785  0.458802   -0.205652  -0.853228 
O -0.284087  -7.59748  -1.77938  -0.154259    0.222915   0.160346 
O -1.02216   -7.32931   0.21781  -0.351778   -0.39403    0.866122 
C  0.121007  -4.84832   0.317587  0.310375    0.368487  -0.615754 
C  0.434327  -3.51438   0.202392 -0.392442   -0.741535   0.420597 
C  1.07888    1.47396  -0.436285 -0.594414    0.587455   0.0737815
C  1.40575    2.80132  -0.492336  0.237619   -0.0790182  0.824654 
H  2.81049    5.97204   2.08382  -0.235695    0.549933   0.743402 
H  4.18838    5.74625   1.05908   0.109217   -0.208426   0.0391586
H  3.74926    4.47426   2.26817  -0.242459    0.816353  -0.947766 
H  1.31323    6.51484   0.401003  0.449637   -0.0152469  0.258438 
H  2.232      6.09003  -1.06449   0.286312    0.114902   0.0293569
H  0.79387    5.213    -0.595664  0.0638446  -0.0975846 -0.0226483
H  3.02282    3.01622   2.457    -0.13691    -0.539392   0.363062 
H  2.34893    0.702544  2.57451   0.127928   -0.500791   0.400593 
H  1.50002   -1.36884   1.20871   0.0846699   0.0248255 -0.264464 
H  0.531348  -0.950183 -1.68102  -0.0677719   1.20014   -0.353213 
H  0.0308233 -3.04063  -3.14023  -0.0631359  -0.207028   0.197844 
H -0.546238  -5.47462  -2.97502  -0.00138335  0.092935   0.135898 
H  0.242595  -5.32961   1.26141  -0.203473   -0.469594   0.240341 
H  0.707774  -2.93429   1.09071  -0.262162   -0.685403  -0.445667 
H  0.519078   1.03502  -1.24049   0.0553186   0.0785072 -0.292726 
H  1.17302    3.3491   -1.37531  -0.0549794   0.307531  -0.339037 
36
Energy=-233.22887148 Properties=species:S:1:pos:R:3:forces:R:3
C  6.97316  -0.70644    0.531015   0.680611   0.0624048  -0.0574418 
N  6.07648   0.101216  -0.250107  -0.279838  -0.16676    -0.55686   
C  6.622     1.27401   -0.892396   0.192769  -0.201953   -0.6888    
C  4.73461  -0.0103998 -0.0335568 -0.622864   0.322023   -0.580572  
C  4.20557  -0.762784   1.0284     0.267779   0.435039   -0.456009  
C  2.85488  -0.856876   1.23509   -0.872401   0.0379325  -0.329372  
C  1.92052  -0.220686   0.394209  -0.255658  -0.509519   -1.81635   
C  0.482252 -0.45613    0.157391  -0.217867   0.147787    1.83003   
C -0.468675  0.423562  -0.283      1.13033   -1.12737     0.701758  
C -1.87826   0.232283  -0.127274  -0.564197  -0.21998    -0.352067  
C -2.46105  -0.729493   0.724228   0.804464  -0.0864637  -0.220274  
C -3.81817  -0.895224   0.761162  -0.343814   0.571097    0.175073  
C -4.62623  -0.0263646  0.0164003  0.262008  -0.238089   -0.151804  
N -6.03262  -0.206661   0.0916346 -0.351846   0.169353    1.01698   
O -6.54054  -0.26165    1.20341    0.299841  -0.158831   -0.32844   
O -6.64566  -0.275034  -0.940003  -0.454611   0.0504888  -0.791059  
C -4.0964    0.944786  -0.835639   0.461889  -0.312759    0.709392  
C -2.72791   1.076     -0.865179   0.444345   0.113815   -0.275666  
C  2.4654    0.441355  -0.712856   0.385699   0.800322    0.225354  
C  3.80877   0.590706  -0.924788   0.155077  -0.453767    0.817686  
H  6.93518  -0.327169   1.5335     0.182523  -0.0359527   1.04286   
H  7.99748  -0.527964   0.180406  -0.218865  -0.268182   -0.114646  
H  6.77068  -1.80302    0.557072  -0.0818697  0.88125    -0.416783  
H  5.87934   1.81483   -1.48715    0.0405935 -0.115263    0.503754  
H  7.09847   1.96153   -0.197014  -0.091115   0.0891652   0.320349  
H  7.38209   0.989427  -1.62242    0.215641  -0.237728    0.0181331 
H  4.90652  -1.25979    1.66949   -0.179678  -0.128937    0.334374  
H  2.53426  -1.42594    2.07667   -0.381298  -0.309191    0.416444  
H  0.140099 -1.41452    0.564807  -0.0190104  0.353163   -0.0153411 
H -0.20354   1.33299   -0.775812   0.290561   0.43412    -0.00458472
H -1.79689  -1.35418    1.32293   -0.360484   0.141255   -0.176639  
H -4.28758  -1.62605    1.40779    0.0485585  0.0765997  -0.106021  
H -4.69601   1.64727   -1.36876   -0.473459   0.00951846 -0.221254  
H -2.26081   1.82992   -1.50844   -0.295365  -0.273045    0.264575  
H  1.77103   0.928886  -1.37085    0.0568848 -0.0271908  -0.366619  
H  4.13508   1.11619   -1.79154    0.144662   0.175645   -0.350175  
36
Energy=-232.495179415 Properties=species:S:1:pos:R:3:forces:R:3
C  6.59141   -0.562378   -1.83787   -0.0652016 -0.077003    -0.384909  
N  6.02509   -0.222351   -0.561867   0.444899   0.0769007   -0.279273  
C  6.92827   -0.170734    0.563869   0.0683374 -0.419798     0.368682  
C  4.68039   -0.363002   -0.383091  -0.593213   0.366623     0.801026  
C  3.85005   -0.942036   -1.35724    0.618782   0.131821     0.533002  
C  2.50244   -1.08234    -1.15671   -0.335209   0.000606274  0.590599  
C  1.86961   -0.646041    0.0239739  0.695906   2.25483     -1.31402   
C  0.423781  -0.388205    0.0605105 -1.98488   -0.54931      0.324726  
C -0.400803   0.703368    0.0361577  2.15719    0.544178     0.525748  
C -1.81868    0.894175    0.286243  -0.94185   -2.30061     -0.405802  
C -2.55725    1.88235     0.970157   1.80784   -0.0802074   -0.261216  
C -3.90021    1.72813     1.17821   -0.572939  -0.393477    -0.578125  
C -4.54965    0.622795    0.613407   0.780464   0.0269838    0.183086  
N -5.9485     0.506354    0.827596  -1.21318    0.165334    -0.921194  
O -6.69272    0.954695   -0.0338975  0.504285  -0.15912      0.412888  
O -6.32148   -0.0456367   1.82808   -0.119074  -0.226724     0.583595  
C -3.86296   -0.378101   -0.0768694 -0.0330783  0.939913    -0.0523852 
C -2.51055   -0.204391   -0.254816  -0.145731  -0.280397     0.165508  
C  2.69888    0.0155998   0.937936  -0.460815  -0.334204     0.189515  
C  4.05367    0.134286    0.788543   0.128705  -0.671763    -0.862163  
H  7.65859   -0.512841   -1.74338    0.577114  -0.151274    -0.0471706 
H  6.3183     0.206497   -2.57152   -0.193839  -0.225382    -0.0921551 
H  6.31474   -1.56978    -2.22872    0.169038   0.545753     0.343668  
H  7.9761    -0.00284739  0.29623   -0.381478   0.341895    -0.331591  
H  6.62055    0.567997    1.30066    0.0907445  0.168855    -0.166799  
H  6.94196   -1.1357      1.07409   -0.125068  -0.294993     0.245002  
H  4.31863   -1.26902    -2.26436   -0.279423  -0.159       -0.235542  
H  1.94585   -1.55389    -1.93306   -0.504958  -0.148289    -0.35735   
H -0.0407208 -1.37539     0.166698  -0.542036   0.215573     0.166711  
H -0.0248627  1.68377    -0.157967   1.25666    0.530119     0.0868994 
H -2.02003    2.7509      1.3533    -0.216318  -0.23402     -0.00979534
H -4.48747    2.47396     1.69922    0.144781  -0.0919744   -0.0167219 
H -4.34777   -1.19772    -0.556863  -0.447329  -0.29772      0.0514105 
H -1.92591   -0.954544   -0.798732  -0.455885   0.347247     0.226849  
H  2.23648    0.361973    1.84293   -0.0863329  0.335011     0.210093  
H  4.60831    0.648681    1.53796    0.2531     0.103623     0.307207  
36
Energy=-232.557598495 Properties=species:S:1:pos:R:3:forces:R:3
C  5.91114  -3.06865   -1.02741   -0.107221  -0.72882    0.248389  
N  5.61428  -1.99716   -0.116607   1.14386    0.316447   0.0879502 
C  6.61296  -1.71469    0.887298   0.537352   0.247545  -0.100613  
C  4.3289   -1.57544    0.0563982 -0.334827   0.696572   0.275784  
C  3.23565  -2.24315   -0.520402   0.713561   0.144877   0.416074  
C  1.95064  -1.80952   -0.328956  -0.220043   0.405612   0.464559  
C  1.65007  -0.668737   0.441187   1.228      0.729826  -2.28253   
C  0.362117  0.0150737  0.288042  -1.9164     0.440992   0.452274  
C -0.13202   1.06959   -0.430208   1.91561    0.130085  -0.503095  
C -1.39271   1.79546   -0.440722  -1.25992   -1.81025    1.538     
C -1.80949   3.04466   -0.946214   1.65887   -0.652873  -0.0761944 
C -3.07354   3.50709   -0.70341   -0.55837   -0.417911   0.125473  
C -3.9802    2.67673   -0.0318265  0.43812    0.106013   0.205481  
N -5.29742   3.16245    0.180574  -0.0921423  1.08548    0.38255   
O -5.41408   4.29854    0.619613   0.128373  -0.371485  -0.260266  
O -6.21933   2.44084   -0.0917151 -0.564126  -0.599562  -0.0562304 
C -3.61655   1.43016    0.481617   0.229503   0.192119  -0.888882  
C -2.33369   0.999635   0.237142  -0.549909   0.112848   0.394068  
C  2.75925   0.0363772  0.924208  -0.584847  -0.0321793  0.32942   
C  4.05146  -0.391996   0.788036  -0.121709  -1.02533   -0.392564  
H  5.47162  -2.83626   -1.97772   -0.0557393  0.191377  -0.72968   
H  5.38824  -3.96247   -0.664582   0.363843  -0.435343  -0.0802417 
H  6.99095  -3.30179   -1.18177   -0.835898   0.482681   0.427144  
H  6.8305   -0.64668    0.986279  -0.301448   0.0149236  0.0287196 
H  6.35259  -2.12237    1.86161   -0.205522   0.0240966  0.221879  
H  7.57479  -2.15117    0.611562  -0.171831  -0.175746  -0.174416  
H  3.4525   -3.10712   -1.11697   -0.33766   -0.204087  -0.114835  
H  1.17537  -2.38476   -0.779432  -0.57077   -0.1226    -0.245222  
H -0.323328 -0.504243   0.967785  -0.219799   0.318153  -0.00484492
H  0.452348  1.55982   -1.17747    1.40066   -0.0357923 -0.25375   
H -1.08549   3.63945   -1.50463   -0.243754  -0.0693889  0.15987   
H -3.41567   4.46203   -1.08239    0.0931762 -0.104776   0.101887  
H -4.30642   0.764502   0.948745  -0.488169   0.0458706  0.280829  
H -2.00007   0.0242841  0.60831   -0.516861   0.579833  -0.203544  
H  2.55387   0.912869   1.50934    0.0558833  0.403307   0.00797833
H  4.83428   0.205212   1.1935     0.35015    0.117485   0.218575  
36
Energy=-232.794735021 Properties=species:S:1:pos:R:3:forces:R:3
C -4.4271    0.484473    1.0252   -0.602374    -0.00188404  0.108162 
N -3.25676   0.977591    1.69871  -0.358197    -0.501936    0.352662 
C -3.47832   1.91545     2.77482   0.74547     -0.00187706  0.469115 
C -2.04828   0.876156    1.07479   0.843325     0.115855    0.478647 
C -1.92557   0.456205   -0.260238 -0.198467     0.378275    0.631673 
C -0.703757  0.368087   -0.872902  0.60075      0.303707    0.0846025
C  0.496205  0.678132   -0.202969 -0.342112    -2.15962     1.32574  
C  1.79871   0.167107   -0.660538  1.39681      0.438402   -1.08856  
C  2.74106  -0.71763    -0.211898 -1.72235     -0.697827    0.628036 
C  4.05874  -1.10874    -0.686408  0.0501277    1.84233    -1.66444  
C  4.75156  -2.33502    -0.763552 -1.3186       0.214708    0.911051 
C  6.01177  -2.39039    -1.29214   0.0138388    0.362641   -0.354022 
C  6.56359  -1.22907    -1.84836   0.0435834   -0.0878867   0.321313 
N  7.85961  -1.33223    -2.41938  -0.0236793    1.18857    -0.403718 
O  8.24142  -0.397582   -3.11055  -0.05085     -0.252932    0.118574 
O  8.5149   -2.31011    -2.17626   0.525615    -0.792017    0.0668681
C  5.91417   0.00620515 -1.8017   -0.499898    -0.65316    -0.142512 
C  4.65574   0.0341997  -1.24815   0.521715     0.360488   -0.0338345
C  0.358702  0.999149    1.15306   0.271903     0.292062   -0.177248 
C -0.847527  1.13798     1.78361  -0.590054    -0.00789292 -0.830065 
H -4.60632   1.14252     0.197484 -0.476644     0.269511   -0.935747 
H -5.28884   0.601129    1.69438   0.20282     -0.343271   -0.0914091
H -4.38587  -0.563301    0.644888  0.295078     0.692251    0.566829 
H -3.24316   2.94969     2.50496  -0.219275     0.0570776  -0.350869 
H -4.48186   1.86999     3.19209   0.000417891 -0.129985   -0.311419 
H -2.78859   1.69711     3.59229  -0.0468787   -0.180264    0.192951 
H -2.83109   0.207908   -0.777656  0.0569764   -0.0686018  -0.381009 
H -0.697134  0.0656186  -1.89435   0.230562    -0.245022   -0.544435 
H  2.02117   0.727953   -1.57571   0.383653    -0.459315   -0.206732 
H  2.55196  -1.36304     0.617496 -0.976868    -0.0978608   0.8517   
H  4.26589  -3.22478    -0.36076   0.19767      0.185522   -0.134184 
H  6.56188  -3.32043    -1.36272  -0.0695358    0.145909    0.050405 
H  6.29615   0.887354   -2.26527   0.515667     0.182871   -0.126036 
H  4.09775   0.975662   -1.19648   0.461095    -0.427869   -0.072301 
H  1.26124   1.23362     1.68527   0.223139    -0.120504    0.308639 
H -0.858506  1.39161     2.81774  -0.0844317    0.199555    0.381578 
36
Energy=-232.993735945 Properties=species:S:1:pos:R:3:forces:R:3
C  4.05193   2.40551  -0.275039  -0.797468   0.605993   0.742272 
N  3.52381   1.31668   0.529078   2.40032    2.24752    1.62339  
C  4.54801   0.349129  0.860447  -1.21649   -1.09345   -0.114269 
C  2.24297   0.885382  0.342538  -2.47528   -0.484317  -0.153833 
C  1.16727   1.32029   1.17988    1.37754   -0.609038   0.451072 
C -0.111389  0.831819  1.06607    0.143515  -0.271745  -0.978742 
C -0.461489 -0.054434  0.0296108  1.31146    0.0550404 -0.367998 
C -1.78944  -0.534993 -0.230937  -0.217121  -0.417951   0.402522 
C -2.9075   -0.114654  0.400193   0.38787    0.37381    0.174837 
C -4.23683  -0.560464  0.112831  -0.289917  -0.700443  -0.0835679
C -4.53591  -1.19772  -1.09406   -0.685219  -0.276175  -0.964086 
C -5.83186  -1.60058  -1.42932    0.48356   -0.0253519  0.490051 
C -6.81241  -1.43237  -0.46379   -0.0457904  1.13555    0.997515 
N -8.15278  -1.81534  -0.726852  -0.165932   0.292202   1.25411  
O -8.45923  -2.19503  -1.81692   -0.113469  -0.475869  -1.49961  
O -8.93571  -1.74183   0.202256  -0.191036   0.0309875  0.22894  
C -6.56255  -0.737666  0.770219   0.421279  -0.935787  -1.73204  
C -5.27289  -0.382808  1.04993    0.053575   0.597618   0.370698 
C  0.605853 -0.459636 -0.82391   -1.26937   -0.272664  -0.0906395
C  1.89332  -0.012207 -0.680882   0.239906   0.520701  -0.348825 
H  3.97276   2.19418  -1.31307   -0.0522168 -0.242724  -1.28793  
H  5.10136   2.64735  -0.0740846 -0.39898   -0.23035    0.358354 
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H  4.57144  -0.234693 -0.0248321  1.05224   -1.34956   -0.977427 
H  5.55293   0.675661  1.1252    -0.553532   0.523694   0.0334278
H  4.12228  -0.304247  1.62634    0.323385   0.0896314  0.307525 
H  1.40472   1.87513   2.09151    0.0558241  0.18444   -0.586225 
H -0.856069  1.16313   1.7473    -0.37903    0.156607   0.419168 
H -1.8443   -1.39118  -0.912598  -0.0489296  0.510323   0.08193  
H -2.86811   0.649697  1.18107    0.193765  -0.227452  -0.289826 
H -3.79335  -1.35083  -1.87189    0.0625113  0.203228   0.337613 
H -6.09533  -2.05507  -2.3925     0.243783   0.193888   0.569444 
H -7.36054  -0.458739  1.41537   -0.432872  -0.243105   0.28216  
H -5.09415   0.105477  2.01519    0.195244  -0.123152  -0.515188 
H  0.357203 -1.13333  -1.65905    0.164821   0.342903   0.429978 
H  2.60596  -0.237294 -1.48117   -0.0627258 -0.188572   0.562065 
36
Energy=-232.828066029 Properties=species:S:1:pos:R:3:forces:R:3
C  2.17583   -4.6141    -0.172106   0.464911   0.0295101  -0.787056 
N  2.54987   -3.21006   -0.157711   1.44213   -2.12953    -1.55903  
C  3.82447   -2.99537    0.493659  -0.588815   1.39723     0.290305 
C  1.57928   -2.25807   -0.0435209 -1.82919    1.88536    -0.0859907
C  1.06231   -1.56241   -1.18203    1.67264   -0.135764    0.448332 
C  0.150471  -0.540202  -1.0812    -0.429642  -0.356524    0.927041 
C -0.417123  -0.19204    0.159314   0.272208  -1.53214     0.114517 
C -1.56636    0.671918   0.312298   0.632303   1.14412    -0.0210245
C -2.52692    0.97384   -0.588385   0.558234  -0.629281   -0.360295 
C -3.58306    1.92056   -0.396464  -0.0365531  0.628059    0.349662 
C -3.75728    2.55033    0.838508  -0.734948   0.485536    0.929068 
C -4.80698    3.43968    1.08627    0.551195  -0.0720926  -0.452524 
C -5.62773    3.75798    0.0152645 -0.296971  -0.900492   -1.12819  
N -6.71175    4.65739    0.184054  -0.438329  -0.502979   -1.1405   
O -6.75998    5.35785    1.15016    0.208388   0.729442    1.34641  
O -7.55458    4.66734   -0.694101  -0.21699    0.0405073  -0.218981 
C -5.51773    3.09854   -1.25786    0.509101   0.519945    1.88174  
C -4.46166    2.25194   -1.44594   -0.0690482 -0.529139   -0.434979 
C  0.0754499 -0.91041    1.28769   -0.976494   1.0535     -0.0353765
C  1.0226    -1.89661    1.19533   -0.128823  -0.582718   -0.0611364
H  1.13933   -4.75366    0.0139997 -1.01594    0.0103491   0.173153 
H  2.71959   -5.23016    0.552439   0.0923518  0.279926   -0.0887522
H  2.38171   -4.96588   -1.1924     0.0261909 -0.425979    0.171936 
H  3.52767   -2.92063    1.50926    0.646042  -0.0146929   1.82346  
H  4.6305    -3.72034    0.387269  -0.577656  -0.0304896  -0.523779 
H  4.14782   -1.98987    0.212319   0.402529  -0.134334   -0.190122 
H  1.57503   -1.6741    -2.14117   -0.3241    -0.414988    0.315086 
H -0.161328  -0.0341558 -1.96159   -0.197285   0.336389   -0.483998 
H -1.46191    1.28395    1.2152    -0.479213  -0.377578   -0.0999165
H -2.57919    0.469005  -1.55687    0.227569  -0.0666581   0.357932 
H -3.13159    2.32975    1.69858   -0.0243312 -0.145934   -0.349824 
H -4.99053    3.90374    2.06334    0.22143   -0.239532   -0.558496 
H -6.26316    3.2205    -2.00637   -0.248236   0.422295   -0.293886 
H -4.36808    1.79303   -2.43728    0.16114    0.00327987  0.53591  
H -0.3681    -0.676862   2.26844    0.224612  -0.154112   -0.49885  
H  1.21212   -2.50983    2.08248    0.299596   0.409515   -0.291848 
36
Energy=-230.20457533 Properties=species:S:1:pos:R:3:forces:R:3
C -5.84816  -1.41098  -3.13104   -0.420333  -0.86951     0.323988 
N -5.08936  -2.17128  -2.1521    -1.37275   -1.36075    -2.53161  
C -5.9311   -2.84422  -1.18588    1.12462    0.439911    0.835895 
C -3.87217  -1.70185  -1.75278    2.58223    0.770849    0.648064 
C -2.65     -2.19148  -2.31312   -1.39389   -0.681227    0.87511  
C -1.41297  -1.79779  -1.86447    1.03191    1.56436     0.965137 
C -1.27987  -0.791209 -0.889099  -2.68112    3.29376     3.63722  
C -0.426645  0.323287 -0.0367218  2.99659   -2.96964    -3.23328  
C -0.234229  0.944243  1.14753   -1.95858   -1.42593    -0.421941 
C  1.02977   1.38642   1.65869    1.05247    0.731227   -0.558334 
C  1.41111   1.22809   2.99347   -0.0876309  0.316997    0.704911 
C  2.60152   1.75597   3.50185   -0.0126366 -0.166688   -0.621763 
C  3.45475   2.3688    2.59715   -0.745059   0.754236   -1.26194  
N  4.67899   2.9409    3.02907    0.922331  -0.549774   -0.750512 
O  4.70315   3.63055   4.00381   -0.334893   0.671982    1.24284  
O  5.6683    2.67335   2.37233   -0.0641952 -0.0204269  -0.299167 
C  3.08324   2.59868   1.22714    0.133962  -0.866151    1.91737  
C  1.91555   2.0444    0.783694  -0.0552707  0.22896    -0.450394 
C -2.49993  -0.281172 -0.356921  -0.564642  -0.278704   -0.269552 
C -3.7355   -0.708967 -0.767489  -0.759956   0.354273   -0.6005   
H -5.2245   -0.94723  -3.8552     0.769804   0.290894   -0.484354 
H -6.48393  -0.627822 -2.70368   -0.129987  -0.0133897   0.23145  
H -6.46774  -2.15421  -3.6515    -0.144939   0.346498    0.0155187
H -6.18771  -2.03854  -0.545445  -1.23218    0.563117    1.41095  
H -6.82775  -3.37289  -1.50695    0.479302   0.161295   -0.561416 
H -5.2754   -3.48711  -0.59302   -0.203264  -0.349833   -0.169136 
H -2.68476  -3.07914  -2.95041   -0.128498   0.584393   -0.0748889
H -0.543213 -2.2317   -2.29299    0.594554  -0.299711   -0.278121 
H  0.374877  0.326273 -0.783898   1.06852    0.72308     0.759393 
H -1.05092   1.07274   1.86312    0.0875752 -0.564797    0.0162295
H  0.771284  0.749916  3.72956   -0.168406  -0.00640276 -0.38379  
H  2.89334   1.68693   4.5572    -0.246098  -0.0981237  -0.61337  
H  3.66697   3.22561   0.597036   0.529869   0.067449   -0.207014 
H  1.67059   2.19165  -0.274802  -0.18723   -0.10269     0.573786 
H -2.42754   0.524974  0.390103  -0.60953   -0.681139   -0.489042 
H -4.61105  -0.142605 -0.433354   0.127356  -0.558394    0.102265 
36
Energy=-229.766821789 Properties=species:S:1:pos:R:3:forces:R:3
C -6.71033  -1.48934   -0.568457   1.28563    0.147755  -0.191822 
N -6.01179  -0.993386   0.605485  -1.27743   -1.06585    1.31882  
C -6.67205   0.0581178  1.35711   -0.332544   0.209792  -1.57434  
C -4.64862  -0.93893    0.618767   2.9775    -0.628898   0.0186703
C -3.85441  -1.97469    1.20515   -1.17869    1.18308    0.656766 
C -2.4869   -1.89856    1.30829    1.65843    0.808815  -0.869676 
C -1.77277  -0.830467   0.732567  -0.631053   4.23774   -4.00097  
C -0.39315  -0.249743   0.0559736  0.945873  -3.94314    3.11794  
C  0.299137  0.683097  -0.63368   -3.27391   -0.443926   0.854027 
C  1.72088   0.850152  -0.57884    1.78986   -0.624681   0.0271046
C  2.34117   1.8879     0.12148    0.0672146  0.558136  -0.135526 
C  3.72497   2.0851     0.101394   0.0496458 -0.741444  -0.0299982
C  4.48537   1.13969   -0.569437  -1.14408   -0.801136  -1.45402  
N  5.89657   1.25706   -0.657831   0.932107  -0.229133   1.33293  
O  6.40161   1.77296   -1.6092     0.0945688  0.451274  -1.16033  
O  6.531     0.830572   0.289392  -0.194983  -0.0871916  0.0840556
C  3.88914   0.0854678 -1.34464    0.461658   1.72034    1.36884  
C  2.53313  -0.0675442 -1.27255   -0.40477   -0.19495   -0.313821 
C -2.56517   0.183332   0.119202  -0.663745  -0.0345079  0.239197 
C -3.93346   0.134008   0.0596068 -0.709757  -0.103749  -0.521293 
H -7.61152  -0.948703  -0.723466  -0.784514   0.485028  -0.163552 
H -6.97148  -2.5531    -0.549007   0.331273   0.0145456  0.278565 
H -6.04655  -1.28187   -1.41903   -0.236792  -0.334745  -0.219694 
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H -6.62323   0.136148   2.44252    0.603628  -0.51658   -0.24414  
H -6.42688   1.00741    0.873928   0.135688   0.560946   0.471766 
H -4.35305  -2.74096    1.80473    0.0608008  0.106122  -0.588567 
H -1.95869  -2.68169    1.79418    0.376314  -0.569878   0.286711 
H  0.144905 -1.07274    0.539604   1.84593    0.531704  -0.321407 
H -0.209554  1.44238   -1.23391   -0.0545954  0.0773116  0.332424 
H  1.77884   2.64416    0.66159   -0.24477   -0.297603  -0.175355 
H  4.22517   2.92354    0.601921  -0.43445   -0.490868  -0.164273 
H  4.47539  -0.517139  -1.99578    0.439145  -0.36205   -0.0287741
H  2.10079  -0.904153  -1.83403   -0.0969868  0.503731   0.305805 
H -2.0328    1.01918   -0.361535  -0.808846  -0.420679   0.345904 
H -4.4452    0.861974  -0.578503  -0.0567234 -0.0777162  0.539892 
36
Energy=-229.870371052 Properties=species:S:1:pos:R:3:forces:R:3
C -1.36835   5.49654  -1.61669    0.537755  -1.21182     0.025729  
N -2.38236   4.46535  -1.75895   -0.118894   0.436459   -0.360059  
C -3.71738   4.83061  -1.31492    0.567422   1.56931    -0.183196  
C -2.06667   3.15587  -1.54218    1.24149   -2.73612    -0.0850153 
C -1.74005   2.26735  -2.61515   -1.43224    0.880661    0.428644  
C -1.506     0.926804 -2.4289     0.666858  -1.31312     1.3283    
C -1.46452   0.368673 -1.13699    0.689726   1.48367     5.64686   
C -0.888203 -0.776132 -0.110575  -0.283434  -1.67136    -5.07611   
C -0.661111 -1.26899   1.1266    -0.983258   2.32862    -0.476036  
C -0.426235 -2.6345    1.49596    0.49805   -0.991617   -0.360113  
C  0.473908 -2.96639   2.5117     0.556255  -0.268876    0.334658  
C  0.823749 -4.28823   2.80246   -0.634352  -0.00136396 -0.173428  
C  0.160024 -5.28327   2.10148   -0.50958    0.664828   -1.6798    
N  0.457864 -6.65314   2.31958   -0.871363  -0.79582     0.929557  
O  1.50418  -7.10345   1.96073    1.19708   -0.0940568  -0.500622  
O -0.389766 -7.30649   2.89948   -0.202344   0.166381   -0.106067  
C -0.735188 -4.98948   1.01516    1.21108    0.102244    1.87786   
C -1.05191  -3.67953   0.789137  -0.103993   0.288421   -0.66595   
C -1.75716   1.26417  -0.0672401 -0.381331   0.58514    -0.212281  
C -2.04065   2.59177  -0.255164   0.226926   0.755962    0.163817  
H -1.70637   6.26662  -0.967723  -0.314392   0.753672    0.641834  
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H -4.06829   5.19983  -2.24532   -1.56434    0.539109   -0.80862   
H -4.44775   4.15093  -0.877673   0.830339  -0.391833   -0.041256  
H -3.56701   5.71541  -0.691024  -0.61846   -0.0716654   0.549837  
H -1.91289   2.60057  -3.64198    0.42324    0.107327    0.420006  
H -1.3114    0.31178  -3.27285    0.184323  -0.415019   -0.579196  
H -0.69024  -1.4044   -0.986253   0.519962  -1.65057     0.839336  
H -0.723712 -0.633073  2.01387   -0.0654229  0.180471   -0.215806  
H  1.00914  -2.21463   3.08464   -0.251018   0.156304   -0.282207  
H  1.5667   -4.56598   3.56047   -0.46208    0.308589   -0.36427   
H -1.09278  -5.75887   0.374078  -0.317918  -0.477603   -0.00206706
H -1.77076  -3.4775   -0.0136975  0.421847   0.224564    0.372372  
H -1.70788   0.861483  0.956758  -0.235377   0.680744   -0.640984  
H -2.08039   3.23737   0.628361  -0.420096  -0.0818505  -0.39013   
36
Energy=-231.352633191 Properties=species:S:1:pos:R:3:forces:R:3
C -0.723451  -2.75945   4.87941    0.900512  -0.848096   0.129349 
N  0.0202664 -3.09826   3.67764   -0.55947   -1.5445     0.45343  
C  1.40281   -3.49273   3.8673    -0.235525   1.43906    0.721281 
C -0.252275  -2.42552   2.52243   -1.13739    1.0989    -2.69422  
C -1.1143    -2.96566   1.51616    1.73008   -0.697159   0.629184 
C -1.33203   -2.34682   0.309445   0.128121   1.49018   -0.445373 
C -0.797811  -1.07255   0.0390614 -1.00681    3.05456    3.00066  
C -1.26936    0.156714 -0.801961   0.0676567 -2.7912    -1.97156  
C -2.06362    1.2476   -0.866692   0.61517   -1.1204     2.11441  
C -2.27138    2.11281  -1.99121    0.273578   0.257122  -1.03693  
C -3.50615    2.72581  -2.21858   -0.676744   0.122764  -0.310567 
C -3.77653    3.46349  -3.37483    0.636028   0.213582   0.372497 
C -2.72643    3.65299  -4.25993    1.13319   -0.971975   0.0863722
N -2.91338    4.40174  -5.45036    0.515655  -0.822391  -0.939697 
O -3.47974    5.45265  -5.41645   -0.789832   1.07113    0.452808 
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C -1.45552    3.00127  -4.09301   -1.96229    0.703742   0.305802 
C -1.24432    2.30746  -2.93482    0.38561   -0.528253  -0.0844678
C  0.0334028 -0.522045  1.05785   -0.190131   0.178007  -0.6657   
C  0.292739  -1.16067   2.24238   -0.070101  -0.081414   0.564254 
H -1.73244   -2.50035   4.67144   -0.766285   0.162844  -0.524927 
H -0.2931    -1.93818   5.46292    0.216231   0.0683862  0.0329237
H -0.732394  -3.68038   5.47852   -0.0846763  0.303099   0.22001  
H  1.41491   -3.4535    4.92722    0.99364   -0.54146    1.23937  
H  1.7852    -4.45164   3.51966   -0.645955   0.0793815 -0.396622 
H  2.03638   -2.66429   3.54019    0.444417  -0.246037  -0.328902 
H -1.4245    -4.0108    1.59834   -0.160695   0.501305   0.307529 
H -1.94911   -2.8214   -0.413308  -0.499806  -0.220529  -0.444988 
H -0.87153   -0.276542 -1.72648   -0.102434   1.21684   -0.910438 
H -2.58087    1.6294    0.0177483  0.0947341 -0.44916    0.0796942
H -4.35011    2.60369  -1.54575    0.336839  -0.223382   0.123329 
H -4.75495    3.90827  -3.59521    0.555468  -0.226589   0.282033 
H -0.727119   3.01034  -4.86771    0.297597   0.382438  -0.337266 
H -0.254096   1.85514  -2.8046    -0.564908   0.0622798  0.186159 
H  0.445434   0.484656  0.884826  -0.253573  -0.512522   0.183605 
H  0.795024  -0.592029  3.03191    0.159506  -0.441425  -0.316456 
36
Energy=-230.682178892 Properties=species:S:1:pos:R:3:forces:R:3
C -4.46664   -0.235671   -4.62021   1.22749    0.418985   0.514069 
N -4.50072   -1.1505     -3.49146  -1.46397    0.107094  -2.26948  
C -5.85885   -1.41654    -3.06004   0.733152  -1.19752    0.147151 
C -3.52429   -1.09886    -2.54      2.27278   -0.0454925  1.50504  
C -2.39102   -1.97194    -2.56885  -1.82812   -0.369036   0.144763 
C -1.44322   -1.99745    -1.57509   0.70884    1.09851    1.23081  
C -1.47747   -1.07282    -0.513896 -1.14588    5.42361    0.126367 
C -0.531821  -0.21746     0.478633  1.50039   -4.44609   -0.903311 
C -0.0816462  0.945624    0.997912 -2.13082   -0.285704  -1.55665  
C  0.824271   1.0717      2.10165   0.798363  -0.653274   0.594338 
C  0.729734   2.09081     3.05276   0.249861   0.771754   0.217332 
C  1.6814     2.26696     4.06147  -0.220653  -0.531409  -0.255213 
C  2.68889    1.31857     4.14825   0.544477  -0.67108   -1.29909  
N  3.69768    1.42751     5.1397    0.165396  -1.24998    0.0734442
O  3.97325    2.49799     5.59187   0.0516987  1.46977    0.41297  
O  4.23138    0.39246     5.49391   0.0673982 -0.240796  -0.106125 
C  2.85482    0.283564    3.16385  -0.886425   1.45459    1.16559  
C  1.88373    0.150509    2.21166   0.227633  -0.324244  -0.347609 
C -2.58998   -0.181653   -0.506379 -0.211685  -0.228618  -0.0403179
C -3.56419   -0.188147   -1.47027  -0.390626   0.312001  -0.419276 
H -5.45183    0.00849174 -4.93362  -0.83418    0.0758438 -0.201902 
H -3.9263    -0.593242   -5.50358   0.173843  -0.176153   0.304136 
H -3.99953    0.684042   -4.24197   0.125455   0.205221  -0.51736  
H -5.70759   -1.7043     -2.05037  -0.53905   -0.27153    1.30494  
H -6.65761   -0.678987   -3.12779   0.417405   0.304603  -0.251543 
H -6.11646   -2.33841    -3.5878   -0.67674    0.0980099 -0.176872 
H -2.39374   -2.81043    -3.27044   0.0891549  0.598366  -0.0570002
H -0.648667  -2.70005    -1.63363   0.592572  -0.405346  -0.0912928
H -0.0344499 -1.15629     0.746834  0.989914   0.552706   1.47982  
H -0.467561   1.9098      0.65588  -0.27788   -0.265201   0.0304426
H -0.0476685  2.8487      3.0195   -0.0522085 -0.285289  -0.297379 
H  1.65242    3.09118     4.78501  -0.119014  -0.500454  -0.409888 
H  3.73031   -0.319665    3.14262   0.318282  -0.340218   0.338732 
H  2.00351   -0.672158    1.49684  -0.224329   0.559723   0.138664 
H -2.63041    0.569469    0.298193 -0.14608   -0.395723  -0.597205 
H -4.28074    0.639766   -1.48025  -0.106444  -0.567629   0.0689118
36
Energy=-231.389657306 Properties=species:S:1:pos:R:3:forces:R:3
C -6.55836    -1.60374   -0.321735 -0.323219   -0.711112  -0.954918  
N -5.57853    -1.81983   -1.37317  -2.06657     0.952026  -0.810046  
C -5.69771    -3.09079   -2.05688   1.129      -0.141666   0.934401  
C -4.32938    -1.29118   -1.2264    2.45798     1.58752    0.0577156 
C -3.95264    -0.0549051 -1.84049  -0.530033   -1.6675    -0.869671  
C -2.67694     0.450419  -1.77923   1.15973    -0.216316   1.01132   
C -1.68362    -0.175431  -1.00214  -1.07633    -0.694775   4.27907   
C -0.448839    0.322281  -0.179311  0.00311414  1.16151   -3.39049   
C  0.00876504  0.856521   0.974057 -1.98444    -1.07288   -0.075276  
C  1.35255     1.26544    1.26294   0.860524   -0.0234068 -0.452028  
C  1.67255     2.00832    2.40217   0.164832    0.622288   0.384218  
C  2.95216     2.5243     2.62701   0.0657875  -0.701241  -0.158275  
C  3.93713     2.18416    1.71259  -0.4325     -0.308025  -1.91797   
N  5.26823     2.65852    1.84136   0.147226   -0.0156039  1.57271   
O  5.83264     3.15683    0.914289  0.297981    0.280221  -1.31181   
O  5.76577     2.54364    2.94629  -0.0230717  -0.0374442  0.291535  
C  3.64454     1.46563    0.501842 -0.292243    0.887878   1.83011   
C  2.37993     0.97191    0.345622  0.00102431 -0.0535352 -0.581961  
C -2.0719     -1.38942   -0.363882  0.596571    0.361178  -0.0811902 
C -3.33061    -1.922     -0.464931 -0.547212   -0.156281   0.209562  
H -6.54234    -0.608087   0.048204  0.263524    0.909646   0.110939  
H -6.45453    -2.27039    0.541384  0.0722225  -0.28781   -0.00299594
H -7.53217    -1.76445   -0.804421  0.0199727  -0.0573275  0.368029  
H -5.89217    -3.71912   -1.22471  -0.58504    -1.77372    0.447227  
H -6.45287    -3.23914   -2.8278    0.0203303   0.674412   0.051436  
H -4.70266    -3.37594   -2.40803  -0.196404    0.078498  -0.424133  
H -4.62446     0.388309  -2.58044  -0.0290594  -0.0468483  0.603758  
H -2.45053     1.35183   -2.29362   0.149279    0.652483  -0.220977  
H  0.171054    0.374639  -1.08137   1.28237     0.16127    0.632595  
H -0.630155    0.93763    1.85766  -0.217416   -0.0945312 -0.359227  
H  0.928896    2.29004    3.14208  -0.159189   -0.20905   -0.313673  
H  3.2096      3.15283    3.48862  -0.240824   -0.454058  -0.420638  
H  4.36958     1.37132   -0.270314  0.548408   -0.181359  -0.0949286 
H  2.18719     0.388128  -0.562204 -0.1306      0.285322   0.518174  
H -1.32298    -1.88855    0.271053 -0.47065     0.258137  -0.273488  
H -3.5882     -2.75712    0.19478   0.0649124   0.0321082 -0.589098  
36
Energy=-231.057074213 Properties=species:S:1:pos:R:3:forces:R:3
C -4.2444   -3.12029    3.98163   0.097369  -0.209306  -1.19607  
N -4.36703  -1.82416    3.33504  -0.466485  -0.127567   3.42559  
C -5.72707  -1.49726    2.96304   0.781195   0.614836  -0.938357 
C -3.34119  -1.36943    2.559     2.18625    1.14371   -1.2196   
C -2.34618  -0.474852   3.06605  -1.74459   -0.193966  -0.0729092
C -1.35718   0.0641766  2.28001   0.81778   -0.255467  -1.84283  
C -1.20064  -0.328814   0.937137 -2.36635   -0.905927  -2.97563  
C -0.489033 -0.0580692 -0.437287  1.77631    1.56053    2.54275  
C -0.579305  0.936052  -1.34759  -1.49491   -0.645894   2.17615  
C  0.514559  1.41895   -2.13626   1.43439   -0.397405  -1.51449  
C  1.26337   2.5467    -1.79046  -0.123546   0.536981  -0.0078017
C  2.28078   3.05123   -2.60565   0.14303   -0.734744  -0.156973 
C  2.59431   2.32358   -3.7433   -1.64539   -1.01119   -0.633998 
N  3.60283   2.7571    -4.64223   1.5402     0.066566   0.536982 
O  3.31036   3.31194   -5.65857  -0.727606   0.359318  -0.961074 
O  4.75188   2.55116   -4.29742  -0.0497333 -0.103915   0.187028 
C  1.8199    1.18761   -4.16483   0.928157   1.72847    1.04922  
C  0.849249  0.73071   -3.3184   -0.417758  -0.224903  -0.0929325
C -2.17377  -1.24646    0.444329  0.359963  -0.0973513  0.274929 
C -3.19173  -1.74688    1.21345  -0.0741697 -0.865704   0.453499 
H -4.77167  -3.14164    4.90357  -0.536998   0.189029   0.861305 
H -3.2226   -3.45818    4.18638  -0.127346   0.41793   -0.362669 
H -4.74103  -3.82174    3.29719   0.193054  -0.627402   0.165276 
H -5.79896  -1.96455    2.01352  -1.22159   -0.606845  -1.36894  
H -6.5617   -1.79601    3.59607   0.681416  -0.0243872  0.319702 
H -5.74118  -0.423612   2.75857  -0.278718   0.0684013  0.335164 
H -2.50686  -0.0128026  4.0438    0.190359  -0.573868  -0.165044 
H -0.674507  0.756924   2.70715   0.430944   0.494001   0.24074  
H  0.407474 -0.687683  -0.4132    0.104981   0.39587   -0.346235 
H -1.50613   1.4993    -1.48653   0.211719   0.0843994  0.560692 
H  1.04996   3.139     -0.90531  -0.264023  -0.345488  -0.0450853
H  2.84439   3.96427   -2.37674  -0.359536  -0.573551   0.0501532
H  1.95842   0.753893  -5.12582   0.382318  -0.247061  -0.353207 
H  0.29942  -0.163301  -3.63547   0.0442256  0.458099   0.370341 
H -2.06231  -1.59111   -0.595837 -0.238196   0.0982572  0.577476 
H -3.78344  -2.57315    0.805842 -0.166726   0.555544   0.126863 
36
Energy=-230.687478021 Properties=species:S:1:pos:R:3:forces:R:3
C -5.14235   3.50608   -1.95501     0.576889   0.504888   1.03055   
N -5.39629   2.35332   -1.1066     -0.711999   0.985994  -0.663516  
C -6.28977   2.62192    0.00621245 -0.614029  -0.182897  -1.33381   
C -4.37648   1.48278   -0.854598    2.19318   -2.0654     0.0221954 
C -4.20681   0.276455  -1.6052     -1.42953    0.560125   1.13924   
C -3.24184  -0.655753  -1.31136     1.62799   -0.0474604  0.761543  
C -2.28159  -0.417174  -0.309727    2.72377    4.52725    0.970325  
C -0.741431 -0.710724   0.0409964  -1.7199    -3.50006   -1.5784    
C  0.535181 -0.308846   0.224925   -2.95595    1.71719   -0.588744  
C  1.66625  -1.10508    0.599901    1.0737    -1.40898    0.180327  
C  2.48891  -1.6564    -0.385701    0.292155  -0.628531  -0.371484  
C  3.53445  -2.5346    -0.0860446   0.0583452  0.629787   0.375772  
C  3.79538  -2.76741    1.2555     -1.13063    0.215032   0.966123  
N  4.84633  -3.63807    1.64286    -0.592739  -0.507365   1.09164   
O  5.82469  -3.73344    0.964593    0.932273   0.101771  -1.07734   
O  4.68556  -4.25695    2.67859    -0.0551602 -0.0354372  0.224454  
C  2.94638  -2.26303    2.30078     0.92527   -0.338582  -1.91426   
C  1.95074  -1.39604    1.94807    -0.695367   0.194498   0.195586  
C -2.43309   0.801579   0.413874   -0.185682  -0.167112   0.0491753 
C -3.42613   1.71008    0.155595   -0.218826   0.56352   -0.11187   
H -5.88564   3.60727   -2.70716    -0.835625  -0.0829654 -0.708043  
H -4.1695    3.52227   -2.45848    -0.0868265 -0.277685   0.375084  
H -5.23009   4.3695    -1.28126     0.334559   0.348155  -0.409012  
H -6.65068   1.641      0.186936   -0.620802  -0.928318   0.928565  
H -5.99732   3.09606    0.942295    0.578442   0.233632  -0.242975  
H -7.11827   3.15126   -0.471408   -0.079501   0.29719    0.444     
H -5.00793  -0.0376755 -2.27961     0.425362   0.42799   -0.0294357 
H -3.19591  -1.55202   -1.87968     0.110874  -0.555766  -0.450671  
H -0.968425 -1.78171   -0.00563492  1.60545   -0.722255   0.677886  
H  0.817756  0.74466    0.148588   -0.376844   0.0744184 -0.00508999
H  2.31807  -1.49294   -1.44587    -0.312001   0.189999   0.262672  
H  4.15775  -3.01778   -0.848758   -0.354287   0.392421   0.373402  
H  3.05266  -2.5973     3.30466     0.398951  -0.0372222  0.413385  
H  1.34213  -0.98634    2.76283     0.0423183 -0.088518  -0.574138  
H -1.68174   1.02702    1.18706    -0.520983   0.022704  -0.458047  
H -3.36196   2.69062    0.63871    -0.402852  -0.412004   0.0349129 
36
Energy=-233.614910555 Properties=species:S:1:pos:R:3:forces:R:3
C -2.72304    3.20374   2.70951  -0.138719    -0.718499  -0.284805 
N -1.513      3.61675   2.00746  -1.1893       0.995107   1.01354  
C -0.988715   4.79465   2.61817   0.952446     0.811935  -0.245288 
C -0.706201   2.70891   1.39025   0.425201    -0.515206  -0.274797 
C -0.637222   1.39015   1.84186  -0.283686    -0.0116599  0.163212 
C  0.15547    0.468768  1.23121   0.460837    -0.271168  -0.597825 
C  0.931023   0.795436  0.103222 -0.0090716   -0.119102   0.244352 
C  1.79743   -0.123961 -0.581024  0.412269     0.784455  -0.484907 
C  1.8629    -1.45143  -0.485474 -0.370839    -0.436981   0.236871 
C  2.75504   -2.32461  -1.20413  -0.473169    -0.0565667  0.318774 
C  3.7859    -1.88884  -2.03506   0.33693     -0.0955463 -0.195118 
C  4.60236   -2.82436  -2.65427  -0.0157728    0.7179     0.44154  
C  4.38057   -4.17519  -2.45267   0.293038     0.0360832 -0.637209 
N  5.18825   -5.14968  -3.14738  -0.260348     0.7613    -0.249712 
O  6.00102   -4.76039  -3.96758  -0.0935219    0.0402147  0.329686 
O  4.95129   -6.30735  -2.91074   0.112555    -0.812604   0.114883 
C  3.31029   -4.6095   -1.68741   0.0872192   -0.55328    0.128934 
C  2.52819   -3.70315  -1.03048   0.423368     0.397315  -0.39118  
C  0.85696    2.11565  -0.354238  0.223273    -0.116492  -0.262303 
C  0.0613618  3.03757   0.253844 -0.666739     0.0358682  0.815637 
H -3.5981     3.52757   2.13199   0.0697959    0.347365   0.267833 
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H -2.73491    2.11995   2.63585  -0.447042    -0.0839055  0.41294  
H  0.0431839  4.97441   2.31127  -0.0770764    0.139238  -0.44687  
H -1.59685    5.68797   2.42312   0.0657925   -0.216736  -0.113739 
H -0.899425   4.68179   3.69499  -0.258611    -0.125931   0.465174 
H -1.22519    1.07081   2.69243   0.211232     0.0217853  0.0286226
H  0.184815  -0.511677  1.6628    0.15168     -0.359281  -0.0746858
H  2.47008    0.351364 -1.29469  -0.108876     0.0631968  0.15047  
H  1.14024   -1.95123   0.147694  0.0911908   -0.0662028  0.0939779
H  3.95815   -0.821635 -2.1826    0.000525292 -0.462713   0.0278299
H  5.45385   -2.49583  -3.21778   0.123295    -0.0226795 -0.300175 
H  3.15898   -5.67541  -1.63014  -0.13819     -0.0738721  0.172697 
H  1.7327    -4.01312  -0.393984 -0.356943    -0.234982   0.222488 
H  1.40518    2.45379  -1.22669   0.0484374   -0.32086    0.0376197
H -0.0412971  3.99798  -0.186927  0.0272091    0.721719  -0.0265346
36
Energy=-232.468705419 Properties=species:S:1:pos:R:3:forces:R:3
C  4.52143  -1.44392    4.541      0.57333   -0.0849465 -0.541086 
N  4.18833  -0.192095   3.8658    -0.174713  -0.373014   1.32549  
C  5.18025   0.818      4.047      0.214322   0.769301   0.478383 
C  3.41964  -0.204587   2.74108   -0.772314  -0.0497087 -0.881379 
C  3.45915  -1.28622    1.85999    0.0803618 -0.0673932  0.426191 
C  2.69105  -1.31917    0.737868  -0.866217   0.554657  -1.04348  
C  1.80565  -0.272558   0.419719   0.409213   0.903766   0.108939 
C  1.0977   -0.0266514 -0.832532  -0.434197  -1.31804   -1.132    
C -0.169914  0.364449  -0.958115   0.16528    2.19513    1.20281  
C -1.05467   0.633389  -2.098      0.713136  -1.52095   -0.910354 
C -1.28872   1.76933   -2.87122    0.389945  -0.13063    0.497488 
C -2.03463   1.65787   -4.03587    0.279902  -0.0177768  0.16994  
C -2.54749   0.429079  -4.41221   -0.505107   0.696652   0.57411  
N -3.39464   0.345865  -5.57877   -0.613626  -0.412168  -0.0699447
O -4.58232   0.60115   -5.48324    0.781993   0.101327   0.232223 
O -2.85695  -0.0585327 -6.57862    0.18027   -0.0324749 -0.535723 
C -2.37863  -0.684645  -3.60547   -0.546863  -0.313293  -0.724069 
C -1.60536  -0.603783  -2.48287   -0.184391   0.843133  -0.364862 
C  1.76048   0.808947   1.3063    -0.345733  -0.0794209  0.0163365
C  2.52598   0.841355   2.4313     0.738633  -0.744852   0.624006 
H  4.39573  -2.27699    3.83792   -0.301703   0.0164054  0.624675 
H  4.03185  -1.68661    5.52476    0.177187   0.693544  -1.02936  
H  5.59679  -1.35438    4.66655    0.274231  -0.512192   0.653389 
H  6.18708   0.415503   3.92212    0.265531  -0.0561083 -0.547324 
H  5.0496    1.70105    3.40744   -0.145693  -0.47511    0.0432798
H  5.18571   1.15363    5.08024   -0.260673   0.305691   0.378836 
H  4.10452  -2.13181    2.05906   -0.0095268  0.117496  -0.178368 
H  2.80881  -2.16554    0.0911932 -0.192931  -0.194299  -0.389793 
H  1.60663  -0.344365  -1.74235    0.0482945 -0.0831035  0.0939503
H -0.66454   0.77177   -0.0849779 -0.0128217 -0.323089   0.634412 
H -0.87438   2.73287   -2.57076   -0.094443  -0.351928  -0.140664 
H -2.13846   2.50678   -4.68325   -0.183309   0.233022  -0.0647582
H -2.86341  -1.59207   -3.92783    0.0852381 -0.249793   0.128123 
H -1.41655  -1.45752   -1.87502    0.0250691 -0.414541   0.188717 
H  1.09564   1.65175    1.15224    0.0274495 -0.203323  -0.263611 
H  2.38544   1.63223    3.12554    0.214878   0.578039   0.415475 
36
Energy=-232.505731675 Properties=species:S:1:pos:R:3:forces:R:3
C -0.798346  4.27719   3.37067     0.179718   0.628697  -0.492647  
N -1.39359   3.58459   2.23003    -0.386646   0.125414   1.27113   
C -2.18633   4.43269   1.39971    -0.807582   0.370712  -0.235539  
C -0.755663  2.50519   1.69714     0.567209  -1.02047   -0.414524  
C  0.636384  2.41003   1.72831    -0.194059   0.363804   0.431061  
C  1.28854   1.33486   1.20974    -0.125543  -0.751868  -0.58419   
C  0.590839  0.257499  0.632644    0.372655   1.65562   -0.491745  
C  1.33829  -0.810233  0.00749845 -0.0263228 -2.02018    0.0843391 
C  2.28854  -0.880009 -0.924028    1.1406     1.90441    1.39057   
C  3.12211  -1.97311  -1.42848    -1.43058   -1.13139   -0.295184  
C  4.25454  -2.59538  -0.905609   -0.392223   0.460222   0.158951  
C  4.72044  -3.76381  -1.49121    -0.198065  -0.0278907  0.206055  
C  4.06793  -4.29262  -2.59084     0.168876   0.36153   -0.0965938 
N  4.57761  -5.46302  -3.26603     0.398902  -0.765221   0.796297  
O  4.39698  -6.54886  -2.74334    -0.109369   0.500255  -0.172351  
O  5.22536  -5.28089  -4.26583    -0.0714244  0.142638  -0.404368  
C  2.98791  -3.63418  -3.1563      0.125149  -0.57296   -0.542128  
C  2.48577  -2.5114   -2.56307     0.812479  -0.16225    0.341734  
C -0.805114  0.349126  0.607358    0.420161  -0.834018  -0.159002  
C -1.45892   1.42286   1.12918     0.375258   0.997793   0.618093  
H  0.261882  4.4564    3.15175    -0.0202144 -0.0455727  0.529261  
H -0.916818  3.85732   4.408      -0.115496  -0.0429891 -1.3241    
H -1.25873   5.25906   3.30611    -0.049747   0.183896   0.74977   
H -1.7501    5.42992   1.31876     0.418058   0.0704786 -0.449536  
H -2.38582   4.03038   0.397595    0.31212   -0.0666733  0.392989  
H -3.14295   4.63041   1.87514    -0.544626  -0.197368   0.116271  
H  1.22943   3.19631   2.17687    -0.0302923 -0.0925071 -0.120543  
H  2.35967   1.3555    1.23536     0.336605  -0.301267  -0.0860338 
H  0.989984 -1.75422   0.426181    0.057554  -0.370856  -0.226636  
H  2.71452   0.04784  -1.28538    -0.277737   0.52494   -0.18156   
H  4.75853  -2.17542  -0.0338398  -0.207596  -0.182774  -0.285977  
H  5.53254  -4.29791  -1.03762     0.29353   -0.056651  -0.00786164
H  2.57246  -4.06864  -4.05128    -0.265847   0.101596  -0.0790163 
H  1.62438  -2.01722  -2.9475     -0.382527   0.144834  -0.220576  
H -1.42617  -0.440553  0.198997    0.321271  -0.120728  -0.0717663 
H -2.51927   1.4039    1.17933    -0.66425    0.226802  -0.144641  
36
Energy=-232.971935813 Properties=species:S:1:pos:R:3:forces:R:3
C -1.79463  -0.381735  -4.81789    0.229462  -0.689115     0.335217 
N -2.17865   0.102637  -3.49471   -0.256745   0.650223    -1.68187  
C -3.58773   0.014992  -3.28936   -0.679651   0.250136     0.632715 
C -1.30301   0.0447197 -2.45262    0.743541   0.0770724    0.768995 
C -0.34673  -0.96905   -2.37771   -0.30038    0.082467    -0.474128 
C  0.541258 -1.03592   -1.3495     0.70727    0.516035     1.25293  
C  0.551012 -0.0760211 -0.320409  -1.06078    0.034443    -0.618386 
C  1.35118  -0.0284892  0.880693   0.946249  -0.64648      0.902869 
C  2.64891   0.270795   0.924191  -0.494619   1.001       -0.475242 
C  3.50222   0.368433   2.08793    0.338513  -0.608374     0.0243849
C  3.10561   0.742489   3.37082   -0.0943651 -0.18708     -0.031408 
C  4.00887   0.640569   4.41913   -0.453102  -0.297915    -0.0918618
C  5.29275   0.182294   4.18202    0.183144   0.934401    -0.0422589
N  6.2558    0.177171   5.25844    0.523475  -0.372033    -0.39853  
O  7.33136   0.730246   5.10958   -0.654268  -0.0993374   -0.203061 
O  5.94549  -0.473421   6.22425   -0.210958  -0.0544194    0.73788  
C  5.70992  -0.118064   2.89536    0.639916  -0.078218     0.281096 
C  4.82001  -0.0717409  1.86065   -0.48496    0.423468     0.474532 
C -0.402963  0.944534  -0.398623   0.179118  -0.00478622   0.248105 
C -1.28969   1.01448   -1.42891   -0.266282  -0.598633    -1.07646  
H -0.786375 -0.812472  -4.77317   -0.104771   0.604658    -0.31675  
H -1.88241   0.315006  -5.69722   -0.0504096 -0.305809     1.20802  
H -2.45029  -1.2381    -4.94801   -0.124905  -0.284796    -0.91001  
H -3.82834  -0.207756  -2.2483     0.156935   0.440966     0.205074 
H -4.12672   0.915604  -3.61227    0.0898969 -0.0544427    0.0813839
H -4.01244  -0.834027  -3.8176    -0.0793194 -0.191121    -0.422548 
H -0.289112 -1.72601   -3.14898   -0.0794509 -0.0268737    0.160873 
H  1.21708  -1.86756   -1.34236    0.38625   -0.133306     0.244681 
H  0.878038 -0.302879   1.82334   -0.168744   0.000294157 -0.197784 
H  3.11651   0.635819   0.0180756  0.11519   -0.377455    -0.205796 
H  2.08906   1.09589    3.54999    0.390607  -0.119537    -0.06876  
H  3.68266   0.836168   5.42205    0.039654   0.213678     0.247701 
H  6.74279  -0.403629   2.77719    0.0675567 -0.0950742   -0.232474 
H  5.10197  -0.348887   0.871864   0.198199  -0.139507    -0.404289 
H -0.459031  1.73738    0.339146   0.258753  -0.212736     0.0939777
H -1.92755   1.86013   -1.50104   -0.630014   0.348206    -0.0488204
36
Energy=-232.967274056 Properties=species:S:1:pos:R:3:forces:R:3
C  5.6697    3.34762  -1.41293    0.354709   0.246946  -0.137219  
N  4.38358   3.68792  -0.81052    1.16276   -0.0419418 -0.690693  
C  3.86666   4.93024  -1.28488   -0.70014    0.69971   -0.131501  
C  3.5519    2.67629  -0.435116  -0.764816  -0.749676   0.388358  
C  3.58718   1.44257  -1.08667    0.486334   0.272392  -0.0957928 
C  2.77077   0.418909 -0.718134  -0.761651  -0.156545   0.473411  
C  1.8633    0.547696  0.34978    0.0705942  0.540952  -1.64846   
C  0.941908 -0.535364  0.618145   0.0630365 -0.569511   1.7444    
C -0.018095 -1.15871  -0.0640683  1.17628    0.124036  -0.865648  
C -0.832766 -2.26425   0.381388  -0.442046   0.333095  -0.00683988
C -0.515833 -3.13251   1.42479   -0.0743072  0.0637848  0.158981  
C -1.44746  -4.07729   1.83063    0.22505    0.49086    0.290558  
C -2.67235  -4.15756   1.19204    0.384121  -0.708887  -0.493871  
N -3.59426  -5.20994   1.55096   -0.526284   0.355876  -0.413956  
O -4.08362  -5.90724   0.679656   0.464517   0.425378   0.181397  
O -3.88836  -5.26158   2.71851    0.0117584 -0.355389   0.715279  
C -2.95838  -3.34536   0.106566  -0.567798  -0.346548  -0.0839105 
C -2.07392  -2.37685  -0.27347    0.533883  -0.335799   0.446315  
C  1.83236   1.78206   1.00788   -0.390763  -0.781922   0.440786  
C  2.65135   2.80592   0.642289   0.931304   0.119618  -0.822999  
H  5.86249   4.1025   -2.18566    0.177429  -0.585026  -0.186955  
H  5.83283   2.31435  -1.82782   -0.340838   1.15689    0.568597  
H  6.39841   3.5618   -0.636208   0.495426  -0.38837    0.131308  
H  2.88233   4.81123  -1.74122   -0.385854  -0.036459   0.337303  
H  3.8268    5.70661  -0.509286  -0.0657458 -0.166016  -0.0256097 
H  4.46457   5.31241  -2.1075     0.258018   0.176831   0.0751064 
H  4.2776    1.27342  -1.90267   -0.201187   0.0250029  0.0201699 
H  2.82931  -0.482887 -1.2941    -0.168122  -0.422564   0.036238  
H  1.10503  -0.860094  1.6456    -0.391374  -0.0982942  0.244529  
H -0.13421  -0.917003 -1.11337   -0.257291   0.293735  -0.0109771 
H  0.449575 -3.05736   1.92749   -0.371978  -0.0645214 -0.202217  
H -1.24774  -4.68391   2.69239    0.0560638 -0.314741   0.0872892 
H -3.90436  -3.51027  -0.383597  -0.0693687  0.174224  -0.175108  
H -2.29314  -1.70531  -1.07033   -0.17726    0.255428  -0.361142  
H  1.17824   1.96731   1.85279   -0.100514  -0.323023  -0.106441  
H  2.66543   3.68824   1.23265   -0.0939549  0.690473   0.119309  
36
Energy=-232.370555643 Properties=species:S:1:pos:R:3:forces:R:3
C -1.57808   -2.34496  -4.50711   0.00938264   0.400166   -0.603038   
N -0.235788  -1.83307  -4.24     -0.411347    -0.939214    0.348449   
C  0.402663  -1.2621   -5.38158   0.280292    -0.123199   -0.673015   
C  0.0419347 -1.36379  -2.99153   0.373707     0.405151    0.93298    
C -0.959417  -0.797333 -2.20144  -0.343931    -0.401736   -0.305883   
C -0.701371  -0.332983 -0.949239  0.625551     0.107365    0.947034   
C  0.583856  -0.417372 -0.382131  0.933852     1.48032    -0.379347   
C  0.971982   0.326868  0.818959 -1.41065     -0.804942    1.16459    
C  2.16044    0.691544  1.29871   3.67755     -0.238509   -1.43372    
C  2.78157    1.16733   2.55644  -3.40945      0.0655658   0.214284   
C  4.05057    1.19178   3.13268  -0.198597    -0.176372   -0.904394   
C  4.20722    1.70589   4.41189  -0.0378113    0.27297    -0.346637   
C  3.1068     2.17662   5.10622   0.000809382 -0.414774   -0.0326923  
N  3.22806    2.63901   6.46903   0.915343     0.726646    0.0916728  
O  3.45186    3.82245   6.65415  -0.312509    -0.437679   -0.215688   
O  3.18765    1.8034    7.33647  -0.245069    -0.262091    0.195777   
C  1.8354     2.08333   4.56349  -0.294888     0.478997    0.626937   
C  1.66953    1.62719   3.28711   0.845227     0.331528    1.21095    
C  1.58666   -0.991503 -1.17111   0.267819    -0.0444883   0.269035   
C  1.3288    -1.45974  -2.42288  -0.881727    -0.174053   -0.50434    
H -2.14298   -1.53255  -4.98144  -0.509421    -0.00419546  0.211158   
H -2.18411   -2.81093  -3.68128   1.19066      0.634531   -0.626815   
H -1.41296   -3.06307  -5.30538  -0.272845    -0.514128   -9.73794e-05
H -0.225984  -0.507418 -5.85757  -0.102399     0.5581      0.16642    
H  1.39786   -0.844579 -5.17871  -0.470918    -0.149591    0.251904   
H  0.508563  -2.00941  -6.16296   0.253246    -0.462516   -0.0979891  
H -1.97326   -0.722128 -2.57242   0.111163     0.0239728  -0.0889003  
H -1.51418    0.125116 -0.422084 -0.099105     0.201552    0.39695    
H  0.119438   0.425083  1.49071  -0.139154    -0.0342746   0.0163963  
H  3.00419    0.690539  0.619721  0.0591294   -0.66556    -0.949601   
H  4.9138     0.825217  2.57517  -0.266104     0.105344    0.208344   
H  5.1917     1.81483   4.82352   0.203017    -0.138782    0.164645   
H  1.01884    2.40703   5.18863  -0.261986     0.055311   -0.102338   
H  0.709083   1.59571   2.82825  -0.320648     0.131677    0.14857    
H  2.60217   -1.11457  -0.811049 -0.210959     0.154215    0.238807   
H  2.09428   -1.97782  -2.94524   0.452775    -0.14731    -0.540408   
36
Energy=-233.031752877 Properties=species:S:1:pos:R:3:forces:R:3
C  6.0893   -1.2442    -2.66136    0.323913    0.00384824 -0.115843 
N  4.70316  -1.21109   -3.11852    1.4947     -0.336419   -0.368962 
C  4.4954   -2.12005   -4.19929   -0.626754    0.0168697  -1.01442  
C  3.7162   -0.958297  -2.21407   -0.989025    0.172614    0.744407 
C  3.87936  -1.28617   -0.867333   0.449851    0.0537867  -0.351405 
C  2.90812  -1.03171    0.0503558 -1.44639     0.449199    0.472181 
C  1.69856  -0.409034  -0.309916   0.344768   -0.443313   -1.02484  
C  0.491745 -0.196088   0.467918  -0.506196   -0.111979    1.60071  
C  0.121995  0.970446   0.995238  -0.103167    0.318479   -1.66689  
C -1.05325   1.30017    1.78193    0.186131   -0.39444     0.845167 
C -2.37998   0.95682    1.52715    0.134575   -0.159547   -0.0442323
C -3.34321   1.197      2.49655    0.226506   -0.395959   -0.361429 
C -2.98317   1.78315    3.69713   -0.570745    0.146394   -0.254412 
N -3.99455   2.09259    4.67996   -0.196934    0.0394905  -0.672781 
O -5.16475   1.90507    4.39649    0.415637   -0.142688    0.0273567
O -3.60736   2.58667    5.70871    0.0191838   0.147986    0.698133 
C -1.67862   2.19287    3.92075   -0.0693248   0.172508    0.600424 
C -0.709214  1.91871    2.99891   -0.67156    -0.0427962  -0.467971 
C  1.53723  -0.0737748 -1.65873   -0.105095    0.280904    0.216675 
C  2.50987  -0.324671  -2.57725    1.23123    -0.429728   -0.0468825
H  6.66607  -1.75824   -3.44061   -0.00161167 -0.120086    0.520993 
H  6.3209   -1.683     -1.65131   -0.312658    0.316021   -1.08787  
H  6.42558  -0.212373  -2.71067    0.25378     0.256987    0.49761  
H  5.2792   -1.99765   -4.94895    0.201614   -0.134863    0.169471 
H  4.41957  -3.17612   -3.90797    0.116946    0.030108    0.113109 
H  3.59643  -1.86223   -4.75211   -0.461201    0.00407298  0.17687  
H  4.79525  -1.7485    -0.523034  -0.202381   -0.006055   -0.0223063
H  3.09271  -1.35054    1.05667   -0.189471    0.0580499   0.433606 
H -0.106504 -1.06742    0.733625   0.210802   -0.0814039  -0.0401569
H  0.644154  1.86234    0.671504   0.469468    0.0293078   0.268695 
H -2.65376   0.488384   0.580594   0.124516    0.143501    0.352738 
H -4.34679   0.849858   2.34542   -0.300358    0.114126   -0.0231183
H -1.48574   2.70333    4.85057    0.227602    0.002082    0.0763884
H  0.309895  2.17559    3.17048    0.426632    0.155278    0.133248 
H  0.646439  0.424557  -2.02508   -0.0461746  -0.065576    0.340785 
H  2.38658   0.0371968 -3.56773   -0.0587991  -0.0467613  -0.725063 
36
Energy=-232.750619794 Properties=species:S:1:pos:R:3:forces:R:3
C  6.6315    1.52426   -1.21832   -0.444769   0.235938    0.5579   
N  5.56109   0.890271  -1.97994    1.80473    0.718448   -0.359411 
C  6.10239   0.0857813 -3.02668    0.133093  -0.571565   -0.906354 
C  4.37766   0.563283  -1.38952   -0.917398  -0.279543    0.464736 
C  4.31354   0.281696  -0.0240795  0.475066   0.240345   -0.208014 
C  3.13873  -0.0367911  0.583039  -1.57008   -0.335351    0.0494861
C  1.9275   -0.0803362 -0.132206   0.791809  -0.0885372  -0.85477  
C  0.615811 -0.542562   0.282741  -1.20826   -0.399122    1.71666  
C -0.404677  0.25198    0.603508  -0.199117   1.22785    -2.15459  
C -1.80153   0.0360651  1.0044     0.721514  -1.54143     1.08228  
C -2.99817  -0.0561677  0.295477   0.457189   0.138669   -0.184017 
C -4.14493  -0.484149   0.948919   0.37229   -0.0651464  -0.407761 
C -4.09454  -0.80279    2.29447   -0.442173   0.245607   -0.161415 
N -5.29801  -1.18676    2.99364   -0.145741   0.346272   -0.635268 
O -6.32227  -1.33951    2.35142    0.406251  -0.0643923   0.0811306
O -5.22113  -1.26594    4.19371   -0.11716   -0.245343    0.61325  
C -2.92324  -0.63944    3.01636   -0.276051  -0.192315    0.622053 
C -1.77426  -0.268024   2.37872   -0.876688   0.0623956  -0.333125 
C  1.99003   0.208675  -1.49979   -0.267382   0.14853     0.178513 
C  3.16446   0.53099   -2.10765    1.27702    0.247377    0.276475 
H  6.90833   2.46028   -1.71969    0.265107  -0.300355   -0.193061 
H  7.54917   0.906875  -1.01072   -0.95405    0.368464   -0.249489 
H  6.17107   1.84103   -0.28674    0.360301   0.0799675   0.296468 
H  6.07959  -0.976273  -2.77601   -0.412881  -0.32125    -0.0538284
H  5.61792   0.250147  -3.99837   -0.0500325 -0.0869925   0.210499 
H  7.16475   0.277841  -3.14808    0.023776   0.42794    -0.133763 
H  5.20698   0.318377   0.585482  -0.0475    -0.128245   -0.0778831
H  3.17916  -0.279793   1.62598   -0.292809  -0.0706375   0.362477 
H  0.477489 -1.61104    0.446925   0.1972     0.0187032  -0.0551245
H -0.324102  1.30463    0.3619     0.583007   0.399759    0.0740808
H -3.02719   0.190133  -0.766999   0.0217438 -0.134008    0.360607 
H -5.04526  -0.647741   0.389295  -0.285623   0.0992204  -0.0258353
H -2.97587  -0.842166   4.07394    0.194915  -0.0544936   0.119655 
H -0.849741 -0.187036   2.90095    0.339449   0.00616881  0.303628 
H  1.10543   0.216943  -2.12706   -0.0925317 -0.100914    0.323601 
H  3.14914   0.840847  -3.12301    0.175792  -0.0320146  -0.699786 
36
Energy=-232.704587828 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78963    0.645126   1.19935    0.395502   0.429443    0.00550605
N  5.60787    1.21416    1.84276    0.828318  -0.770716   -0.104911  
C  5.82272    2.55128    2.29139   -0.410795   0.585931    0.380612  
C  4.38079    0.778252   1.44241   -1.13544   -0.180657   -0.191078  
C  4.17424    0.321136   0.140028   0.653055   0.00613516  0.122185  
C  2.9581    -0.12667   -0.273132  -0.952695  -0.0443518   0.279285  
C  1.85313   -0.167925   0.597424   0.893776   1.42458    -0.762628  
C  0.558879  -0.53738    0.0638969 -1.30268   -1.39549     0.472272  
C -0.280177  -0.0310704 -0.838998   2.11472   -0.0423443  -1.03106   
C -1.52714   -0.549818  -1.38677   -0.841241  -0.0599779   1.17084   
C -1.7653    -1.72723   -2.09387    0.3811     0.159865    0.308722  
C -3.07299   -2.12404   -2.33408    0.241669  -0.0341337   0.206985  
C -4.12444   -1.346     -1.88273    0.431035   0.115415   -0.942243  
N -5.477     -1.72482   -2.2183    -0.58509    0.482838   -0.132778  
O -5.98185   -1.31637   -3.2494     0.650498  -0.218506    0.456038  
O -6.05128   -2.37717   -1.38344   -0.280898  -0.442841    0.227585  
C -3.88795   -0.138365  -1.246     -0.894985  -0.0456271  -0.0562537 
C -2.60877    0.242251  -0.957008   0.212981  -0.649571   -0.603669  
C  2.06133    0.283716   1.90524   -0.788861  -0.51779    -0.229065  
C  3.2787     0.728675   2.32079    1.11823    0.0173209  -0.5322    
H  7.30233    1.47316    0.693765   0.0781267 -0.262948   -0.48554   
H  6.68642   -0.232913   0.503093  -0.283454   1.00761     1.00539   
H  7.43911    0.39178    2.03253    0.341681  -0.488782    0.0332653 
H  4.89064    3.00845    2.62836   -0.0397249 -0.343425    0.341022  
H  6.58111    2.62411    3.08222   -0.194415  -0.203176   -0.083435  
H  6.12653    3.20442    1.47816    0.429666   0.162324   -0.467334  
H  4.98922    0.30824   -0.571858  -0.0578415  0.130321    0.05951   
H  2.87038   -0.422235  -1.29946   -0.318369  -0.202387   -0.257482  
H  0.234457  -1.43705    0.586466  -0.457744  -0.118722    0.0069951 
H  0.0604344  0.806356  -1.43535    0.107113   0.48606     0.203836  
H -0.930265  -2.33834   -2.43975   -0.297262   0.205193    0.175501  
H -3.26367   -3.07437   -2.79347   -0.0638213 -0.134113   -0.274897  
H -4.75466    0.446509  -0.983179   0.0502205  0.222014    0.191761  
H -2.40308    1.13953   -0.421674   0.0070511  0.401983    0.240414  
H  1.27327    0.272192   2.65015   -0.173213  -0.0993133  -0.292739  
H  3.4161     0.96599    3.34646    0.143789   0.417841    0.559584  
36
Energy=-233.035202776 Properties=species:S:1:pos:R:3:forces:R:3
C -0.806075  1.20303   -5.19902  -0.36287     0.480884   0.837817  
N  0.399216  0.490696  -4.78827  -0.606093   -0.336334  -2.30874   
C  1.43407   0.716744  -5.74501   0.884699   -0.844169  -0.527088  
C  0.689953  0.269638  -3.47577   0.0953498  -0.0635043  0.894492  
C  0.257426  1.15616   -2.48845  -0.287512    0.119186  -0.355448  
C  0.530516  0.945281  -1.17271   0.363667   -0.522319   0.684863  
C  1.24695  -0.186405  -0.740792 -0.377416    0.364588  -0.261436  
C  1.5745   -0.452326   0.632632  0.631292   -0.703885   0.775475  
C  1.16475   0.163228   1.74114  -0.0222312   1.77381   -0.700034  
C  1.55551   0.0651162  3.14399  -0.00944875 -1.69205    0.0263935 
C  2.6529    0.601688   3.81543  -0.216662    0.135655  -0.341951  
C  2.89192   0.233447   5.13168  -0.281022    0.609184  -0.175626  
C  2.05063  -0.667651   5.76004   0.502069   -0.70044   -0.124233  
N  2.36119  -1.13317    7.09173  -0.848727    0.0617564 -0.0358506 
O  1.94045  -2.21539    7.46142   0.213516    0.323379  -0.408583  
O  2.95094  -0.349491   7.79201   0.607376    0.234236   0.480247  
C  1.0044   -1.258      5.06966  -0.293394   -0.251176   0.592271  
C  0.724764 -0.869512   3.79076   0.561901    0.473768   0.366433  
C  1.67485  -1.07917   -1.72952   0.073733   -0.174019   0.434683  
C  1.39908  -0.871017  -3.04607  -0.541987    0.798194  -0.620202  
H -1.69604   0.658783  -4.85862   0.143563   -0.155339  -0.313251  
H -0.902406  1.465     -6.28919   0.455292   -0.568949   1.23767   
H -0.791475  2.10518   -4.59396  -0.460754    0.803935  -0.482326  
H  1.06263   0.519925  -6.75228  -0.187684    0.286019  -0.0182821 
H  1.89147   1.71426   -5.70443  -0.181671    0.061263   0.0623073 
H  2.2275   -0.0175074 -5.63736   0.325342   -0.0523152  0.373502  
H -0.315727  2.03487   -2.75401   0.109129   -0.0440583  0.0407923 
H  0.199288  1.69299   -0.48016  -0.0437845   0.059128   0.405035  
H  2.23629  -1.30854    0.761712  0.138482    0.167466  -0.00723446
H  0.434029  0.9563     1.64105  -0.181991    0.2497    -0.258812  
H  3.30686   1.31712    3.31457  -0.205781   -0.309341   0.152655  
H  3.67699   0.713163   5.68309   0.289841   -0.0820027  0.142327  
H  0.433002 -2.00102    5.60235  -0.188132   -0.0946971 -0.0857838 
H -0.105721 -1.26907    3.25723  -0.344677   -0.265349  -0.19381   
H  2.21744  -1.98686   -1.48922  -0.0781954   0.141516   0.288232  
H  1.65472  -1.6239    -3.74964   0.32478    -0.283718  -0.576498  
36
Energy=-233.825272757 Properties=species:S:1:pos:R:3:forces:R:3
C -0.597071   3.40038    4.22605    0.144307  -0.283174   -0.955679  
N -0.224122   2.00494    4.24851    0.117012   0.837504    1.93561   
C  0.285283   1.60864    5.56748    0.273122  -0.336066   -0.968434  
C  0.140124   1.38595    3.10489    0.248428  -0.274613   -0.59818   
C  0.522194   2.1266     1.97894    0.412026  -0.123597   -0.427068  
C  0.84046    1.46996    0.80758    0.0379994  0.495285   -0.165973  
C  0.776846   0.0872909  0.664782  -0.115956  -0.366367    0.187449  
C  1.04541   -0.641394  -0.546427   0.390833  -0.332088   -0.313886  
C  1.68001   -0.186444  -1.657     -0.567119   0.107492    0.672726  
C  2.00887   -0.960606  -2.80849    0.14933   -0.338406   -0.968259  
C  1.71247   -2.32996   -2.97982    0.305893   0.227471   -0.334545  
C  2.11929   -3.02415   -4.11421   -0.0530726  0.383604    1.09647   
C  2.85039   -2.3783    -5.09107    0.057005   0.266745   -0.404255  
N  3.2748    -3.11193   -6.24804    0.229358   0.527065   -0.228988  
O  3.11677   -4.3126    -6.27618   -0.149338  -0.286409    0.212056  
O  3.77897   -2.47894   -7.16201   -0.0296392  0.0318381   0.141215  
C  3.12732   -1.00848   -4.97606    0.157434  -0.321669   -0.503347  
C  2.69265   -0.323703  -3.87266    0.208934  -0.116766    0.157751  
C  0.414857  -0.638471   1.81421   -0.399657  -0.215192   -0.597274  
C  0.0717651 -0.0150702  2.97652    0.212495   0.164806    0.416197  
H -1.51082    3.54332    4.76622   -0.333146   0.105278    0.812716  
H -0.863022   3.59383    3.19603   -0.030399   0.543055   -0.209781  
H  0.195929   4.08276    4.5637    -0.207416  -0.143947   -0.0447906 
H -0.46797    1.08618    6.11933   -0.514559  -0.344343    0.425273  
H  1.15023    0.952644   5.43992   -0.0609956 -0.0183837   0.0497289 
H  0.597536   2.48048    6.1356    -0.0039552  0.0991522  -0.0694619 
H  0.668534   3.21199    2.01527   -0.144341  -0.603645   -0.00396667
H  1.13791    2.07742   -0.0300709  0.055407   0.0324714  -0.184631  
H  0.773608  -1.70513   -0.513279   0.106472   0.489636    0.079285  
H  1.95265    0.85876   -1.71142    0.0818475 -0.00510393  0.0351369 
H  1.17886   -2.84521   -2.20363   -0.0794272 -0.157955    0.0333853 
H  1.961     -4.07857   -4.18685   -0.219396  -0.334513   -0.127859  
H  3.70317   -0.526892  -5.77137   -0.287632  -0.152603    0.333255  
H  2.96032    0.718197  -3.81671   -0.13816    0.149428    0.218265  
H  0.290037  -1.71439    1.73845    0.167527   0.119831    0.0415436 
H -0.237505  -0.637393   3.7997    -0.0212212  0.17418     0.258318  
36
Energy=-232.809704015 Properties=species:S:1:pos:R:3:forces:R:3
C  3.12745   5.03501   1.9602    0.095419   0.0342304  0.621653  
N  3.78971   3.75142   1.89549   0.942863   1.19509   -0.430424  
C  5.24488   3.85516   1.72757  -0.64371   -1.13256    0.577278  
C  3.07457   2.70073   1.43907  -0.499815  -0.83084   -0.415141  
C  1.89716   2.89872   0.706401 -0.07082   -0.426452  -0.364967  
C  1.15868   1.80751   0.295965 -0.259583   0.0675909 -0.229343  
C  1.50491   0.493607  0.595952  0.51373    0.535749   0.299457  
C  0.771788 -0.684299  0.212792 -0.821917  -1.15073   -0.914661  
C  0.136615 -0.925162 -0.962634  2.31474    0.892433   0.888959  
C -0.352526 -2.20301  -1.42225  -1.92668   -1.46141    0.243154  
C  0.271117 -3.36459  -1.92635  -0.295416   1.07571    0.428523  
C -0.468676 -4.48127  -2.30048   0.0106553  0.67795   -0.0787415 
C -1.84568  -4.45836  -2.20455  -0.112357   0.637345   0.376387  
N -2.60446  -5.60562  -2.61094  -0.432541  -1.08847    0.113531  
O -3.12198  -5.62006  -3.70608   0.123948   0.383935   0.0371148 
O -2.68147  -6.53149  -1.81908   0.198687   0.513631  -0.151515  
C -2.49764  -3.33849  -1.66869  -0.42504   -0.926873  -0.417627  
C -1.75946  -2.25633  -1.26946   0.141247  -0.164808  -0.456722  
C  2.70329   0.316322  1.31108  -0.823871  -0.482881   0.257337  
C  3.43907   1.37616   1.75001   0.33146    0.436352  -0.156899  
H  3.83846   5.7894    1.69099   0.064446   0.670162  -0.562627  
H  2.96198   5.18952   3.01748  -0.639078   0.328274   0.478392  
H  2.18866   5.12901   1.39598   0.661266   0.0870524  0.424461  
H  5.53007   4.86054   1.49789   0.140833   0.480205  -0.128341  
H  5.72854   3.55389   2.66032   0.145615   0.0322684  0.00739211
H  5.59316   3.1999    0.934027 -0.0060013 -0.148836  -0.105028  
H  1.58195   3.89055   0.363292  0.0689141 -0.709445   0.182166  
H  0.266087  2.00508  -0.272702 -0.21695   -0.0940891 -0.11276   
H  0.791805 -1.49173   0.957214  0.155894   0.171496  -0.404653  
H  0.101878 -0.141807 -1.70755  -0.0205641  0.14872   -0.0310288 
H  1.3387   -3.37119  -2.04002   0.211875  -0.0214044 -0.0189579 
H  0.012474 -5.31779  -2.75971   0.254667  -0.329774   0.0184249 
H -3.58903  -3.35646  -1.60098   0.43368    0.0784486  0.0557237 
H -2.31047  -1.40929  -0.896306  0.185572   0.174784   0.136041  
H  2.9852   -0.684471  1.62389   0.0278588  0.0893733 -0.189619  
H  4.32091   1.16057   2.33005   0.170972   0.257784   0.0230595 
36
Energy=-233.044755019 Properties=species:S:1:pos:R:3:forces:R:3
C  6.11325  -2.62788    0.791963  -0.167375    1.0497      0.19075   
N  5.39103  -2.43102   -0.443953   1.98926    -1.31965    -0.919997  
C  6.27171  -2.55984   -1.61203   -0.893906   -0.813379    0.312362  
C  4.26257  -1.68961   -0.468248  -0.632001    0.514891    0.132677  
C  3.97724  -0.783998   0.561675  -0.35147     0.459312   -0.249326  
C  2.79261  -0.0764446  0.537763  -0.223071    0.0782841   0.415524  
C  1.8296   -0.231354  -0.454612   0.342552   -0.917902   -0.105102  
C  0.516563  0.362927  -0.482921  -1.42651     1.5529      0.486878  
C -0.33292   0.58383    0.552776   1.44091    -1.3427     -0.14151   
C -1.60672   1.24508    0.656102  -1.3809      1.46596    -1.03777   
C -2.78129   0.837398  -0.0121065  0.480402    0.433591    0.300919  
C -3.90594   1.65378   -0.066271   0.714334   -0.254275   -0.186509  
C -3.87883   2.90265    0.521493   0.215328    0.153498    0.341191  
N -5.03967   3.74117    0.442315  -0.207459    0.503061    0.434384  
O -5.70711   3.73166   -0.568529   0.0816865  -0.307681   -0.207534  
O -5.30442   4.42838    1.41589    0.311986   -0.174442   -0.163944  
C -2.74512   3.32489    1.23054   -0.833139    0.26558     0.092351  
C -1.65436   2.50065    1.30949    0.219574   -0.286377   -0.180577  
C  2.14698  -1.12718   -1.49177   -0.613635    0.173622    0.199415  
C  3.29787  -1.85701   -1.48085    0.530141    0.0413499  -0.0629122 
H  5.75176  -3.48909    1.31616    0.0149413  -0.90302     0.0762732 
H  5.80182  -1.79279    1.40413    0.79857     0.05913     0.631914  
H  7.20588  -2.64329    0.671832  -0.533369   -0.0130042   0.00790223
H  6.77235  -1.63788   -1.82234    0.367588    0.7204     -0.14225   
H  7.01931  -3.32979   -1.40467   -0.199756    0.0604832  -0.0790905 
H  5.70422  -2.86069   -2.48828   -0.0483217   0.00417133 -0.0840988 
H  4.70319  -0.543657   1.34656   -0.570529   -0.0481374  -0.382723  
H  2.61823   0.615618   1.34386   -0.173435    0.191958    0.0992969 
H  0.265966  0.811876  -1.45357   -0.156414   -0.31905     0.267507  
H -0.106616  0.147215   1.51605    0.604467   -0.0908395   0.219169  
H -2.79213  -0.116518  -0.504668   0.00428604 -0.156495   -0.115373  
H -4.75424   1.36518   -0.64872   -0.376813   -0.181073   -0.0630631 
H -2.75996   4.31746    1.68949    0.0557235  -0.438167   -0.137876  
H -0.797587  2.88562    1.83681    0.246106   -0.20047    -0.00648218
H  1.40329  -1.33038   -2.25633    0.133098    0.148569    0.0320456 
H  3.44919  -2.55525   -2.28714    0.237168   -0.109801    0.0255762 
36
Energy=-232.699067565 Properties=species:S:1:pos:R:3:forces:R:3
C  5.60083   0.592032  3.60208  -0.567683   0.187081  -0.729966  
N  4.50681  -0.347617  3.51742   1.30057   -0.472737   1.95329   
C  4.76829  -1.54697   4.32334  -1.13565    0.16513   -0.821691  
C  3.71964  -0.356332  2.42015  -0.538211  -0.126454  -0.8594    
C  4.14187   0.249718  1.2299   -0.047438  -0.32086   -0.219535  
C  3.29665   0.270793  0.13916  -0.314683   0.118125  -0.761073  
C  2.01076  -0.260566  0.158161 -0.962773  -0.629591   2.02621   
C  0.940997 -0.223925 -0.81871  -0.218209   0.813781  -2.34455   
C -0.32005   0.278525 -0.798914  2.41921    1.04145    1.28957   
C -1.15095   0.644931 -1.92917  -1.11854   -1.55749   -1.69942   
C -1.39854   1.82899  -2.65653   0.34784   -0.801112   0.897931  
C -2.3115    1.85897  -3.70527   0.167224  -0.235039   0.658874  
C -3.01571   0.719002 -4.03757   0.501396  -0.489462   0.136769  
N -3.95798   0.763845 -5.11791  -1.08965   -0.0803594 -0.302519  
O -3.55884   0.926606 -6.24998   0.355014   0.0938013  0.226608  
O -5.13816   0.635511 -4.83346   0.473503  -0.0810256  0.13369   
C -2.76585  -0.486271 -3.36585  -0.781832   0.192936  -0.779024  
C -1.83954  -0.51605  -2.35767  -0.358028   0.352238  -0.157861  
C  1.61617  -0.885835  1.35494  -0.232635   0.545568   0.041722  
C  2.42059  -0.899721  2.45495   0.503106  -0.239344   0.315413  
H  5.75421   0.870549  4.62484   0.362464  -0.213513   0.68845   
H  5.22663   1.49191   3.13379   0.268909   0.403006  -0.371633  
H  6.52907   0.253194  3.12036  -0.100991   0.0554275  0.176995  
H  5.24195  -1.28328   5.24584   0.190351   0.278927   0.448252  
H  3.81944  -2.04378   4.54149   0.138985  -0.0116968  0.00459196
H  5.40502  -2.24509   3.78708   0.205287  -0.18061   -0.152125  
H  5.16035   0.631914  1.09779  -0.599597  -0.132747   0.180018  
H  3.66508   0.738314 -0.757964 -0.0459544  0.108453  -0.275116  
H  1.34062  -0.56265  -1.78415  -0.385475   0.375056  -0.196103  
H -0.733902  0.613785  0.142401  0.116791   0.131573   0.293762  
H -0.882237  2.72718  -2.37479   0.094138   0.196601   0.0435514 
H -2.54883   2.78277  -4.18737   0.119469   0.312247  -0.253659  
H -3.33686  -1.37176  -3.65896   0.288352   0.294164   0.14441   
H -1.70941  -1.45798  -1.85155   0.23462    0.0153108  0.135304  
H  0.600817 -1.26054   1.44186   0.209957  -0.0805611 -0.081382  
H  2.03031  -1.35847   3.34814   0.200166  -0.0282741  0.209647  
36
Energy=-232.752911202 Properties=species:S:1:pos:R:3:forces:R:3
C  1.13121   -1.43131    5.40719     0.953862    0.551125    0.343302 
N  2.16872   -1.69441    4.4339      0.349864   -1.16007     1.00761  
C  3.46218   -2.03891    5.03789    -0.833325   -0.741745   -0.999561 
C  2.0633    -1.15724    3.19938    -0.110465    0.334933   -0.841456 
C  1.2554    -0.0356824  2.97196     0.289802    0.349843   -0.311096 
C  1.12555    0.461836   1.69127    -0.498862    0.166799   -0.260784 
C  1.73969   -0.112025   0.582345   -0.0490658  -1.27813     0.491528 
C  1.55329    0.233861  -0.806258   -0.4734      1.75302    -1.65557  
C  0.404171   0.328566  -1.52295    -1.9284     -0.30224     1.07332  
C -0.0351059  0.939892  -2.77912     2.73623     0.335177   -0.929158 
C -1.12617    0.718394  -3.64678     0.543113   -0.0576745   0.712723 
C -1.13966    1.2284    -4.9406      0.137325   -0.291332    0.850473 
C -0.0585223  1.94862   -5.40782     0.145873    0.414447    0.168838 
N -0.0837754  2.46135   -6.74701     0.650372   -0.0328751  -0.435639 
O -1.126      2.87826   -7.20236    -0.309771   -0.140074    0.237229 
O  0.965295   2.44986   -7.37113    -0.0685771   0.0327851   0.323748 
C  1.02466    2.22525   -4.56134     0.00583424  0.331175   -0.778616 
C  1.01464    1.74956   -3.27721    -0.0282505   0.183852   -0.771818 
C  2.56565   -1.22204    0.836527   -0.250519    0.132136   -0.531453 
C  2.6926    -1.74912    2.08687     0.258961    0.118333    0.489329 
H  0.342675  -0.846411   4.97913    -0.649894   -0.368901   -0.234097 
H  1.63467   -0.749613   6.0787     -0.267857    0.218532    1.17081  
H  0.750251  -2.30903    5.94846     0.307812    0.136847   -0.405719 
H  3.70697   -1.36375    5.83106     0.117991    0.535326    0.544255 
H  3.40084   -3.05275    5.44176     0.0619304   0.00156095  0.0713481
H  4.25528   -2.01332    4.29578    -0.0909119   0.044285   -0.104028 
H  0.789233   0.524587   3.79025     0.256111   -0.304573   -0.502926 
H  0.502644   1.33061    1.56333    -0.107078    0.176098   -0.192889 
H  2.47508    0.61444   -1.26666    -0.175791   -0.376551   -0.0304085
H -0.513918  -0.044115  -1.08939     0.00123542 -0.485572    0.898841 
H -1.95096    0.124789  -3.3003     -0.172364   -0.203336    0.0236526
H -1.93396    0.978458  -5.6105     -0.382628    0.054565   -0.135237 
H  1.86162    2.80416   -4.96185    -0.323856   -0.204876    0.187901 
H  1.88507    1.96118   -2.67896    -0.135417   -0.00305059  0.150641 
H  3.01733   -1.74364   -0.00181969  0.0296821   0.163944    0.0987901
H  3.30775   -2.62699    2.19416     0.010438   -0.0837839   0.276128 
36
Energy=-232.737319033 Properties=species:S:1:pos:R:3:forces:R:3
C  4.28401   -2.68218  -4.13504   0.780739     0.777442  -0.713373 
N  3.69378   -1.37174  -3.96532   0.31262     -0.157298  -1.38445  
C  4.282     -0.32965  -4.81638  -0.760184    -0.021883   1.06947  
C  3.08073   -1.10419  -2.79217  -0.497282     0.280369   0.867813 
C  3.37603   -1.84836  -1.64269  -0.133765     0.279304   0.358263 
C  2.69773   -1.58748  -0.469478 -0.316893    -0.231378   0.614012 
C  1.69601   -0.627587 -0.362875 -0.101        1.70225   -1.18046  
C  0.882634  -0.206515  0.75881  -0.804503    -0.521      2.12241  
C  0.461478   1.00476   1.20437   1.78871     -0.471287  -1.51671  
C -0.325254   1.4402    2.33131  -1.71751     -0.930891   1.53171  
C  0.0974516  1.41823   3.67785  -0.366227    -0.0623133 -0.730424 
C -0.801377   1.59873   4.72368   0.260294    -0.0749815 -0.572224 
C -2.14314    1.7805    4.45443   0.0270943    0.388985  -0.536713 
N -3.06052    1.96029   5.54214  -0.869576    -0.471436   0.466952 
O -2.93743    2.91912   6.27211   0.385746     0.0253851 -0.200656 
O -3.93405    1.11874   5.67977   0.280048     0.212825  -0.304565 
C -2.59406    1.85073   3.12851  -0.460282     0.15339    0.886479 
C -1.69724    1.70743   2.10355   0.423652    -0.220034  -0.0827347
C  1.4326     0.124668 -1.52204  -0.236171    -0.176456   0.0350241
C  2.06952   -0.127973 -2.7001    0.398058     0.023015  -0.284164 
H  4.80763   -2.96159  -3.24347   0.141322    -0.629011   0.396233 
H  5.06759   -2.47248  -4.84998   0.247703    -0.700405  -0.601787 
H  3.62363   -3.48307  -4.49694  -0.0301994    0.505543   0.240043 
H  4.06489   -0.520864 -5.84652  -0.190084    -0.161021  -0.647059 
H  3.86157    0.640645 -4.53979   0.0541186   -0.163296  -0.0200332
H  5.35964   -0.285798 -4.68548   0.267422     0.0110614  0.102674 
H  4.19548   -2.57522  -1.61136  -0.625755     0.370187   0.0652932
H  2.96294   -2.17649   0.391847 -0.00204261  -0.0389648  0.289439 
H  0.534599  -1.0981    1.29775  -0.000728356  0.366025   0.362326 
H  0.79603    1.89552   0.690208  0.314536     0.0657928 -0.575708 
H  1.13374    1.23705   3.89227   0.173913    -0.109888   0.0472451
H -0.478076   1.49327   5.73685   0.198487     0.147721   0.343978 
H -3.66253    2.00224   2.95108   0.458286    -0.0400616 -0.0293143
H -2.09959    1.73579   1.10473   0.214279    -0.0306724 -0.211988 
H  0.617998   0.842407 -1.50864   0.22989     -0.0238083  0.0462688
H  1.7813     0.460652 -3.55509   0.155274    -0.073212  -0.253288 
36
Energy=-232.909013938 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92499  -0.775398   0.462473   0.458406   -0.0999969 -0.731047  
N  6.05809  -0.161107  -0.518885   0.715465    0.433361  -0.0491817 
C  6.68952   0.899574  -1.31431   -0.00904905 -0.955094   0.564698  
C  4.7308   -0.184996  -0.270995  -1.10795     0.0902006  0.125529  
C  4.24706  -0.416899   1.02303   -0.367636    0.232456   0.0275558 
C  2.88579  -0.486886   1.23895   -0.473255   -0.268296   0.248364  
C  1.94337  -0.366215   0.222357   0.936735    1.14884   -0.841257  
C  0.49937  -0.389911   0.28439   -1.7612     -0.356852   0.560939  
C -0.432101  0.582763   0.113059   2.37858    -1.34364   -0.872576  
C -1.84826   0.359344   0.0378874 -1.90326     0.0140269  0.988238  
C -2.60799  -0.526624  -0.755961   0.63888     0.525752   0.557366  
C -3.99306  -0.591602  -0.64825    0.548249    0.505265  -0.190792  
C -4.65463   0.239826   0.233186   0.494602    0.254192   0.355652  
N -6.08483   0.180018   0.322457  -0.941489   -0.27931    0.504858  
O -6.75502   0.657185  -0.56666    0.345062    0.0267601 -0.176093  
O -6.56189  -0.367748   1.30356    0.442594    0.248526  -0.237247  
C -3.93074   1.10261    1.0686    -0.996227   -0.208677  -0.0154658 
C -2.56446   1.1353     0.981591  -0.0958856   0.133462  -0.502827  
C  2.44961  -0.109369  -1.06477   -0.473119   -0.343862   0.136746  
C  3.7891   -0.0597102 -1.31096    0.537667    0.171313   0.0738183 
H  7.58615  -0.0218867  0.839603   0.373142    0.49409    0.876234  
H  7.5613   -1.41422   -0.134285   0.373824   -0.747037   0.0796071 
H  6.44017  -1.34377    1.26895    0.236686    0.306656  -0.707074  
H  5.96116   1.59329   -1.67919   -0.490937    0.268595  -0.136286  
H  7.40825   1.43616   -0.689616   0.00414795  0.0774956 -0.0175141 
H  7.2224    0.471219  -2.15866    0.126131   -0.115331  -0.147515  
H  4.90813  -0.455083   1.89615   -0.440249    0.0165911 -0.509532  
H  2.55763  -0.657115   2.25013   -0.214424    0.0156649  0.183253  
H  0.142418 -1.40892    0.486157  -0.246105    0.289505   0.0116729 
H -0.101498  1.59381   -0.0824657  0.0115697   0.0882371  0.176571  
H -2.10035  -1.14602   -1.47104    0.0902781  -0.141731  -0.128867  
H -4.55774  -1.20512   -1.31675   -0.134512   -0.360854  -0.147565  
H -4.48616   1.74276    1.7598     0.311121   -0.264306  -0.20025   
H -2.05835   1.839      1.62112    0.286233   -0.0544776 -0.00410264
H  1.75971  -0.0691745 -1.90222    0.0445279   0.175061   0.162225  
H  4.09979   0.096611  -2.33056    0.30139     0.0234174 -0.0181324 
36
Energy=-233.095727424 Properties=species:S:1:pos:R:3:forces:R:3
C  4.67018   3.29012   -3.21968    1.04985   -0.097432   0.101937   
N  4.91669   2.32788   -2.16736    0.926997   0.96977   -3.06415e-05
C  6.30758   1.86506   -2.08065   -1.1711    -0.327099   0.626078   
C  3.86759   1.58601   -1.75174   -0.631042  -0.685463   0.42955    
C  2.73357   1.43179   -2.55952   -0.118544  -0.365347  -0.00378598 
C  1.65512   0.710587  -2.08902   -0.692891  -0.29424   -0.0634539  
C  1.61301   0.137583  -0.821701   1.2133     0.214502   1.87212    
C  0.569315 -0.562356  -0.0977618 -2.04021   -0.686001  -0.849507   
C  0.202524 -0.626176   1.2078     1.94942    0.418659  -0.797584   
C -0.886873 -1.28755    1.86959   -1.85693   -0.808973  -0.237855   
C -1.17631  -2.66334    1.74401   -0.205691   0.632576   0.0562909  
C -2.36507  -3.2017     2.22488    0.46059    0.371588  -0.511484   
C -3.3021   -2.3801     2.81887    0.0130922  0.546537   0.511475   
N -4.53004  -2.93672    3.30831   -0.378805  -0.480604  -0.426126   
O -5.02613  -2.50105    4.32392    0.219625   0.36405    0.0580822  
O -5.02223  -3.84305    2.65522    0.249716   0.0695213  0.0606893  
C -3.03183  -1.01606    2.99963   -0.479245  -0.466159   0.422314   
C -1.84375  -0.500098   2.55512    0.300086   0.0210669 -0.253963   
C  2.77124   0.283527  -0.0367537 -0.104594   0.496484   0.205598   
C  3.84071   1.01093   -0.466217   0.421574  -0.0817123 -0.250965   
H  4.60964   2.7708    -4.15444   -0.479741  -0.163188  -0.963194   
H  5.61299   3.81727   -3.26794    0.0283145  0.839461  -0.149723   
H  3.83384   3.98945   -3.07832    0.281962  -0.577597   0.25096    
H  6.98426   2.67837   -2.2404     0.2898     0.49313   -0.0210199  
H  6.48341   1.44797   -1.08573   -0.0140519  0.0392582 -0.149144   
H  6.50676   1.09102   -2.81656    0.0390028 -0.20373   -0.233634   
H  2.70143   1.78641   -3.59587    0.0259786 -0.0385112  0.663878   
H  0.808494  0.609095  -2.74634   -0.28442   -0.0857602 -0.0634938  
H -0.094259 -1.02948   -0.838021  -0.307341  -0.0934093  0.44254    
H  0.844125 -0.176041   1.9531     0.194294   0.551015  -0.0380039  
H -0.467533 -3.2982     1.24674    0.111611  -0.112994  -0.106422   
H -2.60437  -4.22753    2.04445   -0.0113363 -0.412329   0.10651    
H -3.79346  -0.39531    3.47988    0.377604  -0.208296  -0.171591   
H -1.69946   0.55908    2.68801    0.280727   0.107558  -0.118275   
H  2.76577  -0.0909988  0.982369   0.10663   -0.0759202 -0.275161   
H  4.6729    1.11452    0.210007   0.235767   0.129592  -0.123607   
36
Energy=-233.011697424 Properties=species:S:1:pos:R:3:forces:R:3
C  4.54632     2.55381  -4.0791   -0.204609   -0.310853   -0.360387 
N  3.16371     2.6268   -3.66411   0.267564    1.51252    -0.759267 
C  2.52513     3.89581  -4.03569  -0.324181   -0.824737    0.966307 
C  2.78226     1.89705  -2.59376  -0.280237   -0.405099    0.779969 
C  3.73088     1.39233  -1.69506  -0.231756   -0.11035     0.431397 
C  3.31762     0.606848 -0.638278  0.152817   -0.567221    0.419017 
C  1.98909     0.25436  -0.421547 -1.7793      0.983665   -0.536156 
C  1.35596    -0.547156  0.605683  0.714938   -1.41443     1.47788  
C  0.157257   -0.483778  1.23985   1.06358     1.51908    -1.10631  
C -0.414972   -1.28921   2.28059  -0.106723   -1.91032     0.861305 
C  0.238355   -1.59955   3.49269  -0.370886   -0.140954   -0.575089 
C -0.270755   -2.55277   4.36815   0.190838    0.407334   -0.521663 
C -1.42678    -3.23528   4.04616  -0.383458    0.367363   -0.180141 
N -1.93724    -4.22001   4.95541  -0.241887   -0.907353   -0.0776605
O -2.12415    -3.91885   6.11375   0.240136    0.346091   -0.0342752
O -2.15914    -5.33324   4.50633  -0.00447889  0.395844   -0.126298 
C -2.12649    -2.92419   2.87145  -0.167634   -0.58931     0.666971 
C -1.6376     -1.9592    2.03172   0.365256    0.239971   -0.139454 
C  1.05061     0.791834 -1.32116   0.00932654 -0.23805    -0.160853 
C  1.43288     1.54982  -2.38729   0.129208    0.414234   -0.204155 
H  4.75672     3.40341  -4.69639   0.378252    0.641944   -0.0371738
H  4.5778      1.71475  -4.76035   0.519196   -0.638531   -0.0708623
H  5.28293     2.43453  -3.27183  -0.258204    0.286028   -0.512325 
H  2.37693     3.94448  -5.09425  -0.0765139  -0.048578   -0.686349 
H  1.55466     3.96966  -3.53822   0.121215   -0.00714913 -0.0771118
H  3.13399     4.74056  -3.72576   0.146981    0.158302    0.12771  
H  4.78917     1.67248  -1.7436   -0.668411   -0.324054    0.0829686
H  4.07881     0.248034  0.033284  0.0782331  -0.112551    0.2583   
H  2.0172     -1.39049   0.846671 -0.285625    0.0467532   0.436207 
H -0.506964    0.340946  1.01988  -0.0531736   0.257215   -0.433816 
H  1.15901    -1.09954   3.72735   0.19266     0.0490405   0.011961 
H  0.281811   -2.83572   5.23807   0.117503    0.0659857   0.408075 
H -3.04226    -3.47965   2.65036   0.357278    0.292427    0.0227269
H -2.19434    -1.78187   1.12677   0.103865    0.232648   -0.166339 
H  0.00944666  0.49674  -1.23274   0.17858     0.162939    0.0494136
H  0.659874    1.88796  -3.05713   0.10965     0.170158   -0.23452  
36
Energy=-233.119366287 Properties=species:S:1:pos:R:3:forces:R:3
C  4.4923    4.56197   0.763079   0.729459   -0.786395  -0.252545 
N  4.20078   3.50098   1.70142    0.693626    1.34538    1.4035   
C  5.19797   3.41338   2.77588   -1.35705    -0.186911   0.127459 
C  3.45165   2.4463    1.31394   -0.486418   -0.605026  -0.342135 
C  3.31158   2.12597  -0.0425478  0.102428   -0.340644  -0.0950193
C  2.499     1.07404  -0.413629  -0.318658    0.029394  -0.397696 
C  1.77177   0.312162  0.495703   0.018129    0.84315    0.577455 
C  0.800129 -0.707455  0.187738  -0.799949   -1.53217   -1.21077  
C -0.129465 -0.719361 -0.801604   0.868849    1.50721    0.879082 
C -1.06172  -1.72278  -1.23298   -0.572653   -2.09201   -0.0534027
C -1.9871   -2.36631  -0.383333   0.509267    0.071932  -0.558216 
C -2.70639  -3.47967  -0.804385   0.590269    0.274467   0.16219  
C -2.50343  -3.99185  -2.07023    0.128626    0.546264  -0.539126 
N -3.24494  -5.14277  -2.49766   -0.0856108  -1.01494    0.177351 
O -4.01222  -5.05046  -3.43047    0.222574    0.385212  -0.0694274
O -3.05817  -6.1798   -1.88132   -0.00431571  0.426877   0.0310853
C -1.62408  -3.35444  -2.95723   -0.737007   -0.566114  -0.141465 
C -0.94589  -2.23761  -2.5472     0.220491    0.256775   0.378832 
C  1.94601   0.634882  1.8538    -0.519134   -0.321633  -0.267378 
C  2.72248   1.68359   2.24701    0.544098    0.155435   0.0710386
H  3.68773   4.70387   0.0704909 -0.733234    0.361107   0.0263   
H  5.28255   4.12535   0.168138   0.946785    0.598582  -0.650558 
H  4.81849   5.5072    1.21984   -0.303982   -0.533717   0.0536614
H  6.13823   3.812     2.45667    0.522592    0.210671  -0.300143 
H  4.84126   3.99005   3.63317    0.114918    0.0397276  0.120215 
H  5.34048   2.38354   3.09129   -0.0791421  -0.107391  -0.0477311
H  3.89733   2.6229   -0.824067  -0.368454   -0.150381   0.476107 
H  2.4277    0.85669  -1.46569   -0.112423   -0.172916  -0.187562 
H  0.958521 -1.63717   0.750814  -0.321566    0.295904  -0.0458415
H -0.303727  0.187024 -1.36538    0.460891    0.366066  -0.156149 
H -2.11794  -1.99495   0.615495  -0.0113411   0.044223   0.180731 
H -3.33748  -4.00443  -0.119903  -0.361965   -0.0632077  0.212482 
H -1.49195  -3.78307  -3.95465   -0.0184283   0.285537   0.376091 
H -0.257865 -1.80575  -3.25463    0.15102     0.250859   0.112314 
H  1.35353   0.111735  2.59825    0.163704   -0.0444263 -0.10185  
H  2.77063   1.89595   3.30206    0.203607    0.223119   0.0511227
36
Energy=-234.165548456 Properties=species:S:1:pos:R:3:forces:R:3
C  3.17263    4.32788   3.12301   0.0695891   0.220777     0.357787  
N  1.9145     4.23911   2.44336  -0.0367398  -0.0533421   -0.242109  
C  1.03088    5.37664   2.44068   0.0133264   0.148684    -0.111191  
C  1.61657    3.12807   1.71524   0.0546114  -0.337383    -0.155344  
C  2.58675    2.13436   1.45155  -0.115349    0.295072     0.0987091 
C  2.27186    0.986482  0.774086 -0.173087   -0.0851241   -0.13751   
C  0.976709   0.749189  0.278443  0.19723     0.326071    -0.0326941 
C  0.618588  -0.426244 -0.467534 -0.203268   -0.0725675    0.155334  
C  1.42457   -1.46377  -0.772402  0.0700012  -0.0204064   -0.2189    
C  1.04594   -2.66023  -1.48549   0.0381188  -0.00141526   0.0417715 
C -0.270367  -2.94117  -1.88292  -0.231496    0.293832     0.256406  
C -0.612187  -4.11944  -2.5018    0.173635    0.139055    -0.130003  
C  0.393823  -5.04297  -2.79209  -0.105164   -0.100502     0.0680055 
N  0.0697466 -6.27518  -3.44414  -0.142366    0.253324     0.098264  
O -1.06989   -6.43249  -3.83143  -0.324672    0.0817048   -0.0502098 
O  0.942446  -7.10351  -3.57618   0.449363   -0.227233    -0.00829572
C  1.71106   -4.7856   -2.42376   0.297109   -0.162422    -0.0665723 
C  2.03194   -3.61584  -1.77857  -0.203507    0.0227011   -0.101008  
C  0.0279629  1.76572   0.498686 -0.0630809  -0.552284    -0.0976441 
C  0.32717    2.90076   1.20745  -0.189189    0.146193    -0.0335474 
H  3.10075    5.0442    3.93854  -0.102238    0.0587532    0.0877585 
H  4.00293    4.64918   2.49233   0.0430332   0.0198024   -0.27835   
H  3.41956    3.36224   3.55231   0.0692683  -0.115276     0.134126  
H  0.643434   5.56532   1.43297   0.139662    0.0276016    0.0665363 
H  0.170371   5.22165   3.09459  -0.0350652  -0.0109813    0.160781  
H  1.5721     6.26398   2.77526  -0.0580026  -0.118683    -0.0397187 
H  3.60734    2.29946   1.75963  -0.0259728  -0.114967    -0.00791601
H  3.04974    0.256974  0.608481 -0.00124138  0.0121097   -0.00322369
H -0.426113  -0.468867 -0.766515  0.148996    0.0515984    0.0396174 
H  2.47529   -1.42111  -0.511283 -0.086779   -0.000633799  0.0599746 
H -1.03222   -2.2014   -1.65513   0.033176   -0.274982    -0.123854  
H -1.63227   -4.32177  -2.79018   0.0351531  -0.0647172   -0.00436491
H  2.48371   -5.51293  -2.65532  -0.205682    0.0781831    0.0131574 
H  3.05406   -3.41837  -1.51257   0.167194    0.0104571    0.0902922 
H -0.981182   1.60412   0.122243  0.207493    0.16099      0.100351  
H -0.46277    3.62129   1.36892   0.0959426  -0.0339903    0.0135847 
36
Energy=-233.201057146 Properties=species:S:1:pos:R:3:forces:R:3
C  4.97758   -4.30443  -0.681022    0.509689  -0.439515   -0.422131  
N  4.73342   -3.07219  -1.37016    -0.62564    0.322113   -0.118108  
C  5.57777   -2.68277  -2.47026     0.272396  -0.34797     0.0403359 
C  3.63982   -2.32971  -1.04441    -0.620297   0.275259    0.26961   
C  2.63149   -2.83301  -0.191058    0.412948   0.213824   -0.421875  
C  1.56338   -2.06426   0.188264   -0.684033   0.855186   -0.127608  
C  1.39652   -0.746149 -0.274478    1.63647   -0.251322   -0.423229  
C  0.334382   0.196364 -0.00269776 -1.46605    0.600972    1.20255   
C  0.355649   1.31223   0.754536    1.31548   -0.501201   -1.30653   
C -0.709378   2.27848   0.964336   -1.37757   -0.242685    0.497546  
C -0.828605   3.6044    0.520212    1.04282   -0.573333   -0.118499  
C -1.88254    4.40665   0.885991   -0.43161   -0.233336    0.0106206 
C -2.89434    3.86624   1.68189     0.344502   0.00616882 -0.0641555 
N -4.00686    4.67895   2.06966    -0.27144    0.0325508   0.233703  
O -4.48693    4.49575   3.16942     0.0671316 -0.23627     0.099552  
O -4.42176    5.50339   1.28652     0.18646    0.178703   -0.317571  
C -2.81139    2.54963   2.12535    -0.428334   0.103798    0.29777   
C -1.73599    1.76939   1.77562    -0.133982   0.350744   -0.273579  
C  2.37641   -0.26844  -1.1653     -0.310822   0.136848    0.526684  
C  3.46701   -1.0199   -1.52042     0.0440181 -0.0826258  -0.0521214 
H  5.35052   -5.04158  -1.38877     0.116266  -0.170591   -0.151778  
H  4.09698   -4.73952  -0.206013    0.287221   0.176469   -0.223596  
H  5.74082   -4.15806   0.0764518   0.242011  -0.008844    0.324479  
H  5.52536   -3.41974  -3.27978     0.0320527 -0.0969749   0.0322396 
H  5.28203   -1.71922  -2.89004     0.159893  -0.401047    0.151948  
H  6.61301   -2.61565  -2.12967     0.113903   0.0288514  -0.053352  
H  2.68534   -3.85804   0.14087    -0.261374   0.244594    0.190208  
H  0.827452  -2.49619   0.848983   -0.100372   0.0479366   0.0676784 
H -0.607796  -0.118871 -0.44489    -0.202503   0.260246   -0.00205536
H  1.2795     1.62017   1.2296      0.26391   -0.11774    -0.0987442 
H -0.0335419  3.99717  -0.10683    -0.145648   0.0299362   0.0775872 
H -1.95093    5.42754   0.542813   -0.029699  -0.0143397   0.0263834 
H -3.60532    2.14204   2.74435     0.0961349  0.155341   -0.0909453 
H -1.68843    0.749087  2.1091      0.0448404 -0.127948    0.0665932 
H  2.26663    0.749157 -1.53765     0.0959219 -0.269519    0.0162275 
H  4.19815   -0.573163 -2.18005    -0.194706   0.0957215   0.134157  
36
Energy=-233.072827613 Properties=species:S:1:pos:R:3:forces:R:3
C -2.62906   -3.03869    3.09077   -0.713847  -0.301866   0.185643   
N -2.46739   -2.73946    1.69892    0.170716   0.367762  -0.0851193  
C -3.37486   -3.30351    0.732895  -0.0233045 -0.453693   0.202163   
C -1.52399   -1.83626    1.31477    0.48557    0.466437  -0.0766604  
C -0.837681  -1.03722    2.25751   -0.319004  -0.305415  -0.425645   
C  0.156146  -0.174561   1.87822    0.531388   0.651482  -0.727526   
C  0.525299  -0.0148655  0.530032  -0.890823  -1.40865   -0.39175    
C  1.51929    0.855979  -0.0572559  1.58361    1.29053    0.0420899  
C  2.68807    0.544574  -0.653912  -0.258603  -1.41201    0.414837   
C  3.76989    1.33798   -1.2187    -0.602493   1.84895   -0.00432242 
C  5.12196    1.28804   -0.845939  -0.683425  -0.750764   0.384086   
C  6.03118    2.23026   -1.26272   -0.0790867  0.266044  -0.442656   
C  5.60505    3.23895   -2.12885   -0.297205  -0.381245   0.308207   
N  6.53352    4.22721   -2.58694    0.450769   0.589345  -0.0483028  
O  6.98345    5.0069    -1.7726    -0.0742388 -0.223794   0.210331   
O  6.82247    4.24513   -3.76225   -0.229411  -0.190506  -0.196876   
C  4.27345    3.30566   -2.52812    0.309932   0.28305   -0.491453   
C  3.36999    2.37332   -2.0786     0.316007  -0.120442   0.130571   
C -0.197316  -0.774683  -0.409367   0.569278   0.0649979  0.181577   
C -1.16837   -1.6667    -0.0331335 -0.17378   -0.0248447 -0.00256397 
H -3.68659   -3.17437    3.30663   -0.217297  -0.0432769  0.0624198  
H -2.26577   -2.26219    3.76565   -0.165323  -0.22524   -0.262704   
H -2.12138   -3.96772    3.3293     0.211652  -0.305185   0.171571   
H -3.69921   -4.30167    1.04859    0.158996   0.110228   0.0133133  
H -4.27308   -2.69514    0.609728  -0.0793937  0.175061  -0.00749838 
H -2.87406   -3.39171   -0.233363  -0.277506  -0.185322   0.236349   
H -1.12733   -1.08121    3.29575    0.357146   0.172207  -0.0876546  
H  0.653379   0.404788   2.64099    0.10907    0.0769203  0.000229849
H  1.26683    1.90406    0.0855285  0.278674   0.21129   -0.0424361  
H  2.96909   -0.495118  -0.772543  -0.357571  -0.471691   0.394959   
H  5.42989    0.486997  -0.1803     0.04292    0.153974  -0.0661712  
H  7.0648     2.18086   -0.956359  -0.0276091  0.0127354  0.0209953  
H  3.95537    4.09591   -3.20187    0.0986058 -0.111383   0.108442   
H  2.34752    2.42311   -2.40505   -0.166075   0.0499311  0.0468595  
H  0.0704936 -0.665883  -1.45943   -0.159177  -0.0784026  0.231782   
H -1.65561   -2.24306   -0.807503   0.120838   0.202779   0.0129125  
36
Energy=-233.118317266 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77242   0.397504  -1.36933    0.709381   0.31894      0.0791578 
N  6.10766   0.248633  -0.108839  -0.486783   0.0624427    0.156394  
C  6.8494    0.396861   1.11698    0.358746   0.0801004   -0.150348  
C  4.75811   0.0716254 -0.0816204 -0.725421  -0.0775172   -0.130346  
C  3.96786   0.229069  -1.24307    0.449431  -0.130466     0.447031  
C  2.61954  -0.0109951 -1.23108   -0.711591  -0.0997557    0.497183  
C  1.94503  -0.396184  -0.0580302  1.60819    1.30405      0.309511  
C  0.511054 -0.51123    0.050395  -2.14719   -0.17536     -0.341296  
C -0.451311  0.42945    0.139728   1.82529    0.124937     0.394259  
C -1.8968    0.328491   0.195009  -1.11214   -1.28412     -0.384108  
C -2.60204  -0.0826239  1.33657    0.851009  -0.0122487    0.0117826 
C -3.94737  -0.36057    1.30493   -0.39331    0.442634    -0.237834  
C -4.64427  -0.175502   0.109397   0.436302  -0.056873     0.159204  
N -6.04794  -0.449461   0.0526969 -0.48133   -0.199595    -0.212417  
O -6.44898  -1.17692   -0.832442   0.227853   0.0419756   -0.183808  
O -6.76989   0.058763   0.880747   0.163867   0.11235      0.347803  
C -3.97488   0.245912  -1.03574   -0.493626  -0.0157649   -0.134804  
C -2.6236    0.490858  -0.995237   0.262252   0.123196     0.467619  
C  2.72848  -0.500632   1.10698   -0.760231  -0.295106    -0.372256  
C  4.08443  -0.297055   1.09408    0.103677  -0.0235311   -0.0492013 
H  7.63731   1.04534   -1.24425    0.159865   0.109225     0.0311401 
H  6.15748   0.839338  -2.15484    0.147563  -0.0290003    0.293599  
H  7.1297   -0.567766  -1.71332    0.106741  -0.328539    -0.229431  
H  6.9782    1.45594    1.36791    0.0672547  0.0774076   -0.00728865
H  6.34096  -0.0759477  1.95962    0.29795    0.0161882   -0.298291  
H  7.83706  -0.0546074  1.00334   -0.0174441 -0.014329     0.0293079 
H  4.43084   0.580948  -2.15169   -0.313273  -0.182572    -0.0347409 
H  2.06617   0.116027  -2.14887   -0.132563   0.0180308   -0.00572299
H  0.217434 -1.55539   -0.0278227 -0.444493  -0.0543783    0.0784638 
H -0.174192  1.47085    0.252439   0.488989   0.159991    -0.191825  
H -2.03856  -0.208377   2.25649   -0.140185  -0.0560128   -0.116944  
H -4.47001  -0.686096   2.19125   -0.0185783 -0.00669078  -0.0278631 
H -4.52919   0.385405  -1.95925    0.0581938 -0.0689255    0.178693  
H -2.11817   0.831557  -1.88008    0.119918  -0.0251498   -0.149564  
H  2.22687  -0.796085   2.02746    0.180849   0.143562    -0.147712  
H  4.62664  -0.431403   2.01993   -0.245173   0.000900555 -0.0753452 
36
Energy=-233.476803909 Properties=species:S:1:pos:R:3:forces:R:3
C  6.84391   0.387143   0.335726   0.500929     0.376259   -0.174851  
N  5.86887   1.10386    1.10316   -0.67802     -0.12157     0.0457112 
C  6.29027   2.13753    2.01352    0.419386    -0.0621093  -0.0496319 
C  4.5444    0.866496   0.896326  -0.497234    -0.180933   -0.187861  
C  4.09358   0.0925347 -0.19729    0.268664     0.245667    0.272746  
C  2.76687  -0.200131  -0.37027   -0.392805     0.177029    0.108554  
C  1.78054   0.278381   0.511521   0.715722     0.568122   -0.353336  
C  0.375987  0.040415   0.316715  -0.844483    -0.442463   -0.175254  
C -0.236535 -0.37584   -0.810473   1.2963      -0.828572    0.163403  
C -1.60459  -0.837799  -0.97613   -1.24598      0.924117    0.328009  
C -2.09892  -2.11773   -1.27099    1.24333      0.277746   -0.0959512 
C -3.43672  -2.35647   -1.47461   -0.413514     0.318555    0.317516  
C -4.33792  -1.29999   -1.32995    0.573738    -0.0478884  -0.0567568 
N -5.73763  -1.52448   -1.52737   -0.660268     0.04057    -0.211691  
O -6.27588  -0.968113  -2.46238    0.233638     0.184722   -0.0038106 
O -6.32098  -2.24966   -0.753427   0.219329    -0.239108    0.181829  
C -3.87899  -0.0224151 -1.02305   -0.597459     0.0788686  -0.100096  
C -2.53509   0.206258  -0.852063  -0.175275    -0.468627    0.108776  
C  2.23001   1.09183    1.56899   -0.578076    -0.471947   -0.103195  
C  3.56009   1.35867    1.76866   -0.000944638  0.0568306   0.0975568 
H  7.09982   0.975904  -0.542482   0.267588     0.110906   -0.392896  
H  6.51996  -0.591035  -0.0229023 -0.140777     0.118552    0.429707  
H  7.74827   0.257286   0.921388   0.141822    -0.0548115   0.184374  
H  7.12733   2.70636    1.59284   -0.034172    -0.146519   -0.0385415 
H  5.48898   2.84866    2.22408    0.158421    -0.167668   -0.174113  
H  6.61597   1.68578    2.9527     0.0870747    0.0851466   0.196167  
H  4.80652  -0.24584   -0.932805  -0.140178    -0.0735192  -0.00821083
H  2.47927  -0.802998  -1.21794   -0.0465645   -0.0322079   0.00376794
H -0.217161  0.1663     1.21945   -0.102868    -0.0544088  -0.108482  
H  0.33443  -0.473274  -1.72618    0.274595    -0.099635    0.0356949 
H -1.37805  -2.92436   -1.36724   -0.162701     0.0451841  -0.00792878
H -3.79635  -3.34609   -1.71124    0.0112579    0.0169773   0.00829636
H -4.59096   0.790467  -0.913867   0.0735987   -0.159701   -0.0552099 
H -2.19142   1.19239   -0.599249   0.0633847    0.133932   -0.0106778 
H  1.48342   1.47483    2.26334    0.240078     0.00658222 -0.12318   
H  3.8341    1.96087    2.62395   -0.0775408   -0.114082   -0.0504294 
36
Energy=-233.400473082 Properties=species:S:1:pos:R:3:forces:R:3
C  5.73334   0.782096    3.60324   0.685384    0.23966    0.193262   
N  5.21527   1.44333     2.44249  -0.100361   -0.420203  -0.503576   
C  5.87584   2.61785     1.93358  -0.0505958   0.169354   0.297062   
C  4.169     0.890273    1.76958  -0.438726   -0.335416  -0.1895     
C  3.70903  -0.414343    2.06052   0.12136     0.470943  -0.183012   
C  2.6169   -0.947238    1.42884  -0.611316   -0.152939  -0.798593   
C  1.9146   -0.23862     0.436869  0.385902    1.44445    0.0391893  
C  0.7881   -0.641405   -0.378865 -0.926929   -1.3791     0.0894861  
C -0.355844  0.00402166 -0.685171  0.832689    1.36948   -0.235212   
C -1.44851  -0.391702   -1.56226  -0.0487267  -1.5264     0.345439   
C -2.16158   0.342276   -2.52265   0.672855    0.631017   0.660438   
C -3.25672  -0.173438   -3.17295   0.132789   -0.331383  -0.0381435  
C -3.63829  -1.48987    -2.90718  -0.0171929   0.165247   0.0822171  
N -4.76949  -2.05754    -3.57552  -0.0145479   0.178681  -0.0882797  
O -5.26246  -1.4328     -4.49213   0.0134074   0.227882  -0.141117   
O -5.1845   -3.12932    -3.19573   0.0121135  -0.352898   0.211107   
C -2.94124  -2.24772    -1.97081  -0.141921   -0.422724  -0.000909472
C -1.86653  -1.70751    -1.30691  -0.280957   -0.0884673 -0.544907   
C  2.4089    1.03954     0.114473 -0.38163    -0.0656327  0.259435   
C  3.47944   1.59321     0.768361  0.0683637   0.0987952 -0.0284603  
H  6.81837   0.86016     3.60412   0.245248    0.0378981  0.0321113  
H  5.49281  -0.280369    3.66411   0.095439    0.381495  -0.0663309  
H  5.36628   1.27046     4.50018  -0.125528    0.0992138  0.362669   
H  5.6633    3.48308     2.57185  -0.01497     0.0594908 -0.0126516  
H  6.96047   2.49632     1.90363   0.0271662  -0.19041    0.0268307  
H  5.51789   2.83525     0.925196  0.317793   -0.0474118  0.242971   
H  4.25179  -1.01825     2.77079  -0.379774   -0.125845  -0.106522   
H  2.30367  -1.94473     1.69641  -0.0991155  -0.0810039 -0.0196675  
H  0.921012 -1.66423    -0.723496 -0.271627   -0.101793  -0.246727   
H -0.517268  1.01134    -0.320134  0.355262    0.238094   0.150293   
H -1.83755   1.36016    -2.71884  -0.109127   -0.107906  -0.0433761  
H -3.79873   0.41075    -3.9007   -0.0167865  -0.0476191  0.018522   
H -3.2491   -3.27039    -1.7734   -0.0413693   0.192583  -0.0884589  
H -1.32435  -2.30538    -0.597634 -0.00300282 -0.0399486  0.138999   
H  1.8816    1.6058     -0.652019  0.259769   -0.0901027  0.185802   
H  3.77998   2.59465     0.492632 -0.151337   -0.0970763 -0.000389302
36
Energy=-233.468493131 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72852   0.0453326 -1.97673    0.0600082   0.38143    0.081379   
N  5.72924  -0.915402  -1.61368    0.00834651 -0.520508   0.0141297  
C  6.04453  -2.31703   -1.71792    0.247055   -0.0860301 -0.152991   
C  4.54223  -0.514474  -1.08114   -0.309903    0.377987   0.1339     
C  4.32607   0.823444  -0.679274   0.23787    -0.444067  -0.174833   
C  3.11209   1.242     -0.203047  -0.888197   -0.0679566  0.481841   
C  2.02682   0.358289  -0.0594302  0.0104696  -1.43092   -0.553789   
C  0.705766  0.578896   0.493244  -0.454559    1.49697    0.372521   
C -0.490355  0.023107   0.211467   0.746135   -1.42854   -0.0931572  
C -1.78384   0.223869   0.848183  -0.0316177   1.53114    0.236349   
C -2.73628  -0.704893   1.29517    0.907571   -0.425867  -0.680591   
C -3.96676  -0.319976   1.7705     0.0600745   0.417465   0.30997    
C -4.25635   1.0428     1.86108    0.169282   -0.259868  -0.176598   
N -5.5277    1.46969    2.36107   -0.297957    0.257487  -0.0146461  
O -6.12745   2.31936    1.73508    0.189739    0.164613  -0.164172   
O -5.94327   0.972692   3.38355    0.0911096  -0.389698   0.171169   
C -3.32586   1.98807    1.43959   -0.350339    0.374308   0.0693016  
C -2.11134   1.58617    0.938572  -0.351741   -0.144304   0.434118   
C  2.2637   -0.983901  -0.412107  -0.0940013   0.197442  -0.293325   
C  3.46534  -1.4019    -0.923512   0.0968297  -0.25493   -0.055133   
H  6.26353   0.869018  -2.51405   -0.077842    0.123577  -0.145555   
H  7.53123  -0.333046  -2.61146   -0.282713   -0.383145   0.132102   
H  7.16734   0.44845   -1.06973    0.431897    0.246582   0.22356    
H  7.12498  -2.47792   -1.62876   -0.155456    0.150191  -0.0392146  
H  5.56393  -2.90431   -0.93292    0.0367642   0.148158  -0.0190978  
H  5.71748  -2.69323   -2.68938    0.0146684  -0.235464  -0.102847   
H  5.14625   1.52332   -0.714694  -0.130677    0.0722708 -0.0544516  
H  2.99994   2.27714    0.0808734 -0.0883591   0.0908434  0.0415161  
H  0.750455  1.38447    1.2224    -0.390204    0.0377739  0.212901   
H -0.555835 -0.757094  -0.537537   0.307822   -0.191806  -0.116633   
H -2.48194  -1.75838    1.22419   -0.124269    0.100103   0.0368852  
H -4.69018  -1.05006    2.0996     0.00601736  0.0289269  0.00191922 
H -3.56432   3.04496    1.51521   -0.0494914  -0.191599  -0.0116619  
H -1.39282   2.32337    0.630773   0.0520541   0.0811945 -0.0975638  
H  1.43791  -1.68628   -0.307554   0.383089    0.0874356 -0.00793888 
H  3.56237  -2.44083   -1.20716    0.0205259   0.0888077  0.000636589
36
Energy=-233.578808548 Properties=species:S:1:pos:R:3:forces:R:3
C  5.99893  -1.40751    -2.64473    0.3293      -0.152664   -0.0161395 
N  5.6923   -0.18389    -1.9654    -0.228949     0.264655    0.134157  
C  6.66307   0.880242   -1.96129    0.27057     -0.127788   -0.205115  
C  4.45474   0.00946546 -1.43211   -0.495126    -0.0700567   0.0975467 
C  3.39113  -0.885981   -1.68738    0.212112     0.335966    0.0552417 
C  2.16384  -0.727696   -1.10048   -0.213932     0.237726    0.293918  
C  1.8871    0.349236   -0.238505   0.563534    -0.0870819  -0.338974  
C  0.612383  0.56895     0.389034  -0.977356    -0.129803    0.213875  
C -0.387765 -0.328748    0.502383   0.582992    -0.201459   -0.921254  
C -1.70552  -0.204541    1.0899    -0.516833     0.836422    1.00473   
C -2.65736   0.722947    0.639005   0.680448     0.135737   -0.264205  
C -3.83201   0.952787    1.31394   -0.327955    -0.450747    0.105309  
C -4.10986   0.199204    2.45593    0.273895     0.133169   -0.13673   
N -5.32857   0.410894    3.17599   -0.349467     0.101322   -0.0198629 
O -6.35125   0.546351    2.53624    0.0593965    0.0932698  -0.285395  
O -5.2849    0.448157    4.38507    0.269904    -0.166691    0.272657  
C -3.19188  -0.738871    2.91889   -0.286659    -0.0827159   0.294999  
C -2.00825  -0.935702    2.24966   -0.00414248   0.0327785  -0.508443  
C  2.93436   1.26654    -0.0292985 -0.555071    -0.165125    0.260179  
C  4.17607   1.09415    -0.584839  -0.0738853    0.0795299   0.0242356 
H  6.88903  -1.85906    -2.21205    0.267166    -0.0491943   0.136716  
H  6.18817  -1.29711    -3.71356   -0.0810304    0.270742   -0.137168  
H  5.17695  -2.10322    -2.51036    0.347897    -0.0980683  -0.0602925 
H  6.70631   1.37075    -2.94044    0.050175    -0.0392657  -0.0754031 
H  6.42122   1.6489     -1.22457    0.226358    -0.319742   -0.211185  
H  7.65039   0.473023   -1.73417    0.0301064    0.00909892  0.00101601
H  3.53819  -1.69261    -2.38845   -0.344245     0.0250394   0.099337  
H  1.39028  -1.44635    -1.32371   -0.0428714    0.0154187  -0.0176797 
H  0.481806  1.55664     0.824954  -0.0274636   -0.141738    0.0699093 
H -0.286144 -1.30524     0.0439707  0.402652    -0.167353    0.0908223 
H -2.42173   1.28827    -0.257912  -0.0763445   -0.0194336   0.167836  
H -4.54683   1.6783      0.957093  -0.0220228   -0.0132969   0.0419919 
H -3.42056  -1.31793     3.80883    0.000938226  0.157323   -0.130082  
H -1.31276  -1.67358     2.60507    0.166467    -0.0651597   0.0814877 
H  2.74208   2.1092      0.633385   0.145457    -0.141009   -0.191592  
H  4.9425    1.81976    -0.349624  -0.256015    -0.0398084   0.0735558 
36
Energy=-233.419428948 Properties=species:S:1:pos:R:3:forces:R:3
C  5.97149    3.1265    -1.36348    0.0369498   0.233603    0.283636  
N  5.6474     1.74754   -1.14665   -0.212062   -0.422043   -0.317728  
C  6.67754    0.755595  -1.31884    0.294536    0.183585   -0.107295  
C  4.41409    1.38935   -0.694994  -0.543658    0.0530138   0.153111  
C  3.4902     2.35084   -0.225731   0.357785   -0.393651   -0.0911723 
C  2.22681    1.99873    0.168749  -0.719663   -0.623845    0.423437  
C  1.79202    0.660741   0.157489   1.03785    -0.812188   -0.717816  
C  0.531789   0.0857409  0.578053  -0.931038    0.82737     0.555953  
C -0.307128  -0.754194  -0.0620503  0.750629    0.380363    0.0961098 
C -1.58962   -1.20398    0.424524  -0.319249   -0.246456    0.0816986 
C -2.01232   -1.08213    1.7572     0.613539    0.166593   -0.0370165 
C -3.22148   -1.57167    2.189     -0.304593   -0.0990893  -0.256872  
C -4.07915   -2.16139    1.25849    0.582015    0.0833871  -0.0274132 
N -5.34708   -2.6751     1.67921   -0.748138   -0.0896528   0.152033  
O -6.34244   -2.05586    1.3641     0.175404    0.119485   -0.202703  
O -5.37103   -3.69593    2.32922    0.320944   -0.0758703   0.123099  
C -3.6939    -2.28288   -0.073365  -0.497391   -0.0510525  -0.0202288 
C -2.46886   -1.81529   -0.483504   0.19466     0.174229    0.288581  
C  2.73375   -0.298263  -0.261345  -0.346143    0.149503   -0.302564  
C  3.9878     0.0513207 -0.691837   0.0568753  -0.0526829   0.0381722 
H  5.06238    3.72104   -1.30486    0.20741     0.0192065  -0.220036  
H  6.43729    3.35502   -2.32327    0.0919147  -0.456814   -0.0988098 
H  6.63465    3.45797   -0.570973   0.353357    0.302143    0.180466  
H  7.44573    0.854606  -0.543412   0.0572347   0.0953176  -0.00112191
H  6.28067   -0.25946   -1.25361    0.233552    0.381894   -0.0991207 
H  7.15104    0.88657   -2.29397    0.0629652  -0.0334498  -0.0330952 
H  3.79862    3.38123   -0.142423  -0.304833   -0.0450407   0.0987639 
H  1.55921    2.77505    0.509817  -0.127393    0.0102751   0.02952   
H  0.239409   0.479332   1.54873   -0.332124    0.0065333  -0.0157273 
H -0.0451042 -1.12773   -1.04481    0.0615156   0.122917   -0.0163482 
H -1.33103   -0.609571   2.4587    -0.236345   -0.129499   -0.0192142 
H -3.52416   -1.47791    3.22063    0.00771731 -0.0283214  -0.00563419
H -4.3707    -2.74418   -0.786636   0.0974157   0.073722    0.14587   
H -2.18662   -1.89867   -1.51688    0.0666624  -0.0767225  -0.154805  
H  2.41937   -1.34092   -0.2766     0.206151    0.246465    0.0134712 
H  4.64478   -0.736339  -1.03421   -0.244456    0.00677211  0.0808005 
36
Energy=-233.313527845 Properties=species:S:1:pos:R:3:forces:R:3
C  6.95781  -0.809556    0.705168     0.216466   -0.153045    0.197646  
N  6.07549   0.292444    0.460202     0.0506248   0.140878   -0.665129  
C  6.62958   1.61547     0.328315     0.277446    0.00520084  0.149148  
C  4.74969   0.0760995   0.239294    -0.40818    -0.353939   -0.0696546 
C  4.23361  -1.22683     0.0541355    0.013146    0.513095    0.0325637 
C  2.89182  -1.45092    -0.104372    -0.928226    0.176504   -0.318032  
C  1.96065  -0.39642    -0.122411     0.447252    1.47232     0.34549   
C  0.529425 -0.414768   -0.344568    -1.00221    -1.26026    -0.393686  
C -0.469466  0.290975    0.223893     0.542793    0.984544    1.0802    
C -1.91719   0.295581    0.0621623    0.0360386  -1.35739    -1.39292   
C -2.88653   0.352372    1.07542      0.979543    0.172755    0.323783  
C -4.21774   0.117608    0.828556    -0.0921457   0.0625336  -0.389398  
C -4.6244   -0.132455   -0.483435     0.278889   -0.0265124   0.189245  
N -6.00618  -0.369988   -0.771195    -0.359299   -0.222039    0.0459547 
O -6.59123  -1.20255    -0.109334     0.141235   -0.00863365  0.296763  
O -6.52581   0.263495   -1.66218      0.178071    0.194234   -0.324108  
C -3.68801  -0.180053   -1.51198     -0.390374    0.199082   -0.371761  
C -2.35651   0.0271508  -1.24406     -0.365471    0.0314068   0.162735  
C  2.48616   0.902896    0.01016     -0.115944   -0.179926    0.350018  
C  3.82398   1.13155     0.20546      0.156115    0.225527    0.00551189
H  7.17367  -0.882598    1.76886      0.0951448  -0.0242177   0.338025  
H  7.91827  -0.748784    0.191154    -0.114827    0.272395   -0.213359  
H  6.46358  -1.72777     0.404577     0.471581   -0.0101629   0.0571748 
H  7.66102   1.5679     -0.0391962   -0.133322   -0.127094    0.108272  
H  6.06303   2.22827    -0.375676     0.0234965  -0.162723    0.0348396 
H  6.63153   2.10888     1.30237      0.0861257   0.21989     0.0645675 
H  4.91555  -2.06101     0.000623293 -0.442267   -0.133589    0.0228293 
H  2.55156  -2.46699    -0.232934    -0.113207   -0.0707023  -0.0107132 
H  0.279072 -1.19099    -1.06388     -0.42972    -0.133218    0.0478982 
H -0.237879  1.04425     0.967506     0.621299   -0.0622789   0.334816  
H -2.54531   0.559548    2.08548     -0.131525   -0.0480417  -0.0858589 
H -4.94683   0.155163    1.62334      0.0106694  -0.0353748  -0.0200021 
H -4.01805  -0.376023   -2.52799     -0.0196652   0.0305315   0.188462  
H -1.64277   0.00468934 -2.0469       0.106824   -0.0834634  -0.0806543 
H  1.78356   1.73499    -0.00255302   0.320055   -0.152543   -0.0476034 
H  4.15027   2.15411     0.336463    -0.00642903 -0.0957464   0.00692596
36
Energy=-233.915808362 Properties=species:S:1:pos:R:3:forces:R:3
C -4.28327   -1.66768    0.207911   -0.214269   0.0969178   0.362389   
N -3.70339   -0.366826  -0.00448697 -0.137645  -0.486112   -0.038172   
C -4.56014    0.771254  -0.0549807   0.235614   0.332556   -0.441476   
C -2.35073   -0.213634  -0.109807    0.959929   0.100044   -0.112324   
C -1.47218   -0.840717   0.795196    0.0568088  0.302358   -0.112069   
C -0.111288  -0.656502   0.699696    0.353181  -0.201858    0.387913   
C  0.481149   0.169026  -0.268279   -0.368277  -0.145401   -0.0672787  
C  1.89321    0.429837  -0.374608   -0.114289   0.0562309  -0.0977792  
C  2.88099   -0.201875   0.289737   -0.281098   0.036657    0.101657   
C  4.2822     0.0778514  0.241048    0.508228   0.111236   -0.320648   
C  4.83096    1.16024   -0.476706   -0.379687  -0.276285    0.15644    
C  6.18055    1.35914   -0.562305    0.324718   0.0387131   0.250822   
C  7.04478    0.480857   0.109002   -0.455481   0.233048   -0.307048   
N  8.44493    0.644626   0.0400695   0.72026    0.461968    0.186957   
O  8.89361    1.66091   -0.470718   -0.273966  -0.155957   -0.095652   
O  9.15565   -0.211728   0.54025    -0.124296  -0.107663   -0.0655852  
C  6.5281    -0.576038   0.850441    0.194782  -0.0633909  -0.100042   
C  5.17663   -0.781545   0.902473   -0.382741   0.0254719  -0.000770418
C -0.406677   0.774969  -1.17588     0.204902   0.0502797  -0.0809294  
C -1.76228    0.58741   -1.12086    -0.308603  -0.429964    0.521114   
H -4.86128   -1.96974   -0.665355   -0.139922   0.0221386  -0.20903    
H -4.96892   -1.70635    1.0739      0.305121   0.160493   -0.141527   
H -3.49113   -2.39407    0.342714    0.0537489 -0.0932864   0.0843168  
H -3.94615    1.63854   -0.283729   -0.0672589  0.134534   -0.105361   
H -5.35225    0.690917  -0.797086   -0.105799  -0.133176   -0.141579   
H -4.99881    0.947935   0.91228    -0.427359   0.0124933   0.561482   
H -1.85835   -1.38133    1.65026    -0.0627203 -0.124929   -0.250901   
H  0.51537   -1.14753    1.44766    -0.153049   0.213112   -0.254787   
H  2.13865    1.20694   -1.08681     0.0403094  0.0371522   0.0232628  
H  2.61756   -1.01671    0.939078   -0.0937158 -0.193399    0.195268   
H  4.1559     1.83444   -0.967381   -0.0384568  0.181176   -0.13956    
H  6.56705    2.20899   -1.10605     0.153157  -0.13332    -0.00424114 
H  7.23783   -1.21603    1.34415    -0.0246692 -0.182288    0.136726   
H  4.764     -1.61697    1.44559     0.0853622 -0.061937    0.105085   
H -0.0115858  1.39063   -1.97273     0.0758894  0.00809015  0.0204162  
H -2.38968    1.01021   -1.88538    -0.118709   0.174296   -0.00709014 
36
Energy=-233.37584233 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0982905  5.51203   1.55777   -0.331099   -0.109296  -0.269391 
N  0.512901   4.33827   2.282      0.1852      0.435528  -0.20996  
C  0.53989    4.37074   3.70682    0.283791   -0.341931   0.162047 
C  0.860501   3.1962    1.61935    0.331787   -0.888174  -0.63094  
C  0.0592089  2.68154   0.581485   0.197125   -0.0417728  0.254072 
C  0.401676   1.51318  -0.0609575 -0.416642   -0.353315  -0.202163 
C  1.5336     0.757467  0.28123   -0.855926    0.27507    0.455938 
C  1.81211   -0.540331 -0.287574   0.727513   -0.231762  -0.605426 
C  0.980231  -1.43699  -0.853353  -1.47363     0.533684  -0.654674 
C  1.17562   -2.67071  -1.58471    1.76463    -0.404385   0.822933 
C  0.227706  -3.68446  -1.83301    0.0461901   1.11706    0.324716 
C  0.593357  -4.91477  -2.30302    0.408081   -0.140962  -0.593439 
C  1.94613   -5.16731  -2.57715   -0.779516    0.411609   0.262454 
N  2.35841   -6.42799  -3.05967    0.441314   -0.955454  -0.70248  
O  1.71791   -6.96217  -3.95379   -0.190207    0.326145   0.451201 
O  3.37823   -6.91318  -2.5979    -0.0877552   0.277296   0.0891426
C  2.8973    -4.17401  -2.37141    0.160993   -0.456109  -0.0329346
C  2.52158   -2.95727  -1.87159   -0.0555038  -0.0774582 -0.120632 
C  2.33376    1.29216   1.30738    0.257283   -0.295803  -0.374184 
C  2.03154    2.46618   1.94475   -0.646336    0.47879   -0.210076 
H -0.821187   5.29647   1.01369   -0.208857    0.129839  -0.162543 
H  0.833827   5.86822   0.813683  -0.0290131  -0.251545   0.410555 
H -0.116913   6.30729   2.26102    0.0961515   0.127723   0.0744562
H  0.54547    3.34433   4.06452    0.137516   -0.100179   0.131294 
H  1.39851    4.89604   4.12088    0.216496    0.17236    0.0874086
H -0.363816   4.82369   4.07749   -0.416379    0.353625   0.199423 
H -0.898601   3.13169   0.352387   0.25475     0.17558   -0.10071  
H -0.274682   1.15116  -0.838607   0.286497    0.0224042  0.214162 
H  2.87828   -0.72651  -0.284685   0.130142   -0.36988    0.191044 
H -0.0661835 -1.19779  -0.906217  -0.554189    0.436308   0.474135 
H -0.804894  -3.46861  -1.63762   -0.295662   -0.0138373  0.131911 
H -0.16078   -5.66316  -2.49915    0.144277   -0.0784132  0.0445279
H  3.9183    -4.42414  -2.59953    0.223666    0.106945   0.0129658
H  3.25304   -2.18946  -1.67512    0.0858846  -0.136997  -0.147797 
H  3.2435     0.780375  1.59118   -0.00935727 -0.113771  -0.0134904
H  2.71719    2.87125   2.66772   -0.0292153  -0.0189241  0.23645  
36
Energy=-232.790163962 Properties=species:S:1:pos:R:3:forces:R:3
C  5.97416   3.29403    1.01433   -0.183107     0.522889   -0.138185  
N  4.86356   2.7879     1.77862    0.592846     0.774444   -0.458236  
C  4.63234   3.28598    3.09429    0.257265    -0.602598    0.579036  
C  3.99812   1.88839    1.22531   -0.844757    -0.847181   -0.532731  
C  3.47566   2.07876   -0.0688663  0.139089    -0.0967013   0.471144  
C  2.58037   1.18219   -0.607114  -0.653595    -0.179287   -0.348118  
C  2.11736   0.0548372  0.0886924 -0.125397     1.76539     1.06602   
C  0.986762 -0.754222  -0.34351   -0.370184    -1.10137    -0.846218  
C -0.320748 -0.515729  -0.566374   0.997634     1.73754    -0.673712  
C -1.33118  -1.33225   -1.20336   -0.139644    -1.716       0.67799   
C -2.40077  -0.975037  -2.04969    1.19395      0.594471    0.788031  
C -3.3732   -1.86933   -2.40024   -0.0686919   -0.892489   -0.111135  
C -3.28899  -3.18924   -1.93154    0.628176     1.23526    -0.165237  
N -4.27498  -4.1362    -2.28305   -1.157       -1.57077    -0.354638  
O -4.16499  -4.75737   -3.33048    0.204494     0.66734     0.417182  
O -5.17487  -4.34187   -1.48521    0.347685     0.333932   -0.123792  
C -2.2269   -3.5759    -1.1215    -0.634398    -0.403513   -0.224903  
C -1.27706  -2.66287   -0.75328    0.000827584  0.162288   -0.247808  
C  2.66051  -0.13206    1.3729    -0.195749    -0.443077   -0.40577   
C  3.57313   0.729024   1.92203    0.518624     0.755663   -0.470881  
H  6.59829   3.92756    1.64443   -0.0793234   -0.0526982   0.0492214 
H  5.66695   3.90826    0.148366   0.0584348   -0.211162    0.160954  
H  6.58677   2.46901    0.671771   0.149509    -0.20805    -0.261156  
H  4.93588   2.50208    3.78341    0.178706     0.00543966  0.715874  
H  5.18348   4.19555    3.32568    0.0200306   -0.0712255  -0.253617  
H  3.58253   3.45681    3.26147   -0.539856     0.222859   -0.00212539
H  3.67785   2.99235   -0.613842   0.248971    -0.211938    0.0143075 
H  2.19028   1.39957   -1.60403   -0.0106191   -0.173347    0.295743  
H  1.39939  -1.72892   -0.569492  -0.405672    -0.593877   -0.167757  
H -0.692197  0.478996  -0.400408   0.116995     0.605976    0.198226  
H -2.43955   0.0325838 -2.41606   -0.0791994    0.279568   -0.0856247 
H -4.1695   -1.5672    -3.065     -0.0291899   -0.0788673   0.0926891 
H -2.21407  -4.60009   -0.792986   0.181385    -0.141061    0.166707  
H -0.466676 -2.94043   -0.0979845 -0.0812068   -0.138112   -0.0017725 
H  2.37713  -1.00441    1.94631   -0.148307    -0.00962398 -0.015228  
H  4.01617   0.498712   2.87468   -0.0887302    0.0798867   0.195516  
36
Energy=-232.982472806 Properties=species:S:1:pos:R:3:forces:R:3
C  6.44398   -2.15753    -1.66485   -0.0196037  0.08399    -0.524675 
N  5.81415   -0.892093   -1.38985    0.656703  -0.552439    0.227637 
C  6.5161     0.31196    -1.68877   -0.139363   0.363896    0.454752 
C  4.5418    -0.843442   -0.896869  -1.20768    0.110829    0.448912 
C  3.51428   -1.63338    -1.44849    0.371706   0.326995    0.232741 
C  2.2278    -1.55571    -0.964714  -1.00364   -0.00587965  0.18015  
C  1.85319   -0.686673    0.0715771  1.23508    1.79052    -1.09581  
C  0.487312  -0.286994    0.433247  -1.08145   -1.0012      0.289891 
C -0.350206   0.742425    0.198753   2.07327   -1.81622    -1.04976  
C -1.71648    0.84066     0.634407  -1.34471    0.529406    1.07515  
C -2.85034    0.137026    0.179296   1.32197    0.0954093  -0.0828951
C -4.10276    0.398185    0.660465  -0.360858   0.202909    0.59047  
C -4.26224    1.37137     1.65866    0.435599  -0.426      -0.635816 
N -5.53951    1.67617     2.17603   -1.03139   -0.0989232   0.66204  
O -6.45069    0.878747    2.00593    0.410516   0.158915   -0.23412  
O -5.67335    2.70351     2.82048    0.179089  -0.0834942  -0.208466 
C -3.15596    2.05729     2.14792   -0.462602   0.185126    0.0361376
C -1.91228    1.80768     1.6357     0.143192  -0.160434   -0.311961 
C  2.89265    0.0833742   0.62448   -0.223749  -0.0852275   0.0708788
C  4.1862     0.00616092  0.181039   0.383596  -0.7613     -0.528141 
H  7.51388   -2.09308    -1.46712    0.0696851  0.135615    0.0485376
H  6.3322    -2.48277    -2.71522   -0.0561965  0.04405     0.170771 
H  6.03524   -2.91525    -1.00752   -0.172405  -0.162661    0.0189394
H  6.04448    1.115      -1.12823    0.133257   0.188922    0.0438916
H  7.57399    0.275476   -1.43554    0.0722961 -0.161882    0.0875245
H  6.41074    0.557939   -2.73167    0.127252   0.138538   -0.755776 
H  3.69378   -2.22571    -2.33701    0.148526  -0.116209    0.273202 
H  1.47006   -2.17319    -1.45237    0.0876803  0.261944    0.177367 
H  0.155991  -1.11915     1.0408    -0.942321   0.00112474  0.362989 
H -0.0240341  1.52318    -0.463844   0.177735   0.410328   -0.0512142
H -2.70865   -0.618159   -0.569469   0.0133046 -0.175446   -0.216661 
H -4.94778   -0.171993    0.302532  -0.0695914  0.170958    0.0488696
H -3.33845    2.79116     2.91289    0.128947   0.13764     0.142215 
H -1.05054    2.3562      1.98167   -0.016574   0.0386706   0.124389 
H  2.67943    0.743241    1.45466   -0.124925   0.0519696  -0.0547484
H  4.95704    0.557817    0.68932    0.0876577  0.179563   -0.0174053
36
Energy=-232.796786018 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88487  -0.414614   1.41436    0.284528  -0.475365   -0.284731   
N  6.09788   0.151146   0.349298   0.449109  -0.821223    0.176537   
C  6.74191   0.875178  -0.696546  -0.03327    0.924424    0.266623   
C  4.74999  -0.0612482  0.3008    -1.14651   -0.218264   -0.00469656 
C  4.20581  -1.34599    0.494168  -0.107852   0.435649   -0.194141   
C  2.84771  -1.55627    0.413763  -1.15476   -0.583582   -0.291725   
C  1.93334  -0.534044   0.116412  -0.134936   2.42939    -0.586816   
C  0.498766 -0.457742  -0.223981  -0.168562  -2.35028     0.693999   
C -0.454666  0.479847  -0.0565863  0.756126   1.53778    -0.0785801  
C -1.88991   0.506058  -0.239818  -0.283608  -1.93392    -0.183771   
C -2.81299   1.38047    0.369452   1.21486   -0.121604   -0.23338    
C -4.15945   1.1481     0.332733  -0.533842  -0.19282    -0.614891   
C -4.64067   0.0253265 -0.357713   0.731821   0.494312    0.089826   
N -6.02145  -0.255357  -0.445406  -1.45111   -0.0752266   0.597952   
O -6.41289  -1.35294   -0.0750857  0.458669   0.143035   -0.362906   
O -6.7804    0.626522  -0.812751   0.439254   0.00921009  0.00472328 
C -3.75359  -0.835591  -0.994596  -0.428967  -0.13842     0.122194   
C -2.40651  -0.608005  -0.923956  -0.0506296  0.0860699   0.000865085
C  2.48895   0.746705  -0.0571279  0.614249   0.239161    0.334147   
C  3.83311   0.989303   0.0442225  0.694737  -0.440552    0.186913   
H  7.94375  -0.245456   1.21921   -0.0441033  0.0301956  -0.0703652  
H  6.75121  -1.50586    1.52776   -0.0630105  0.379153   -0.0152511  
H  6.64208   0.077192   2.34843   -0.122005   0.0210745   0.378943   
H  6.72861   1.92138   -0.401941   0.417276   0.620286   -0.219967   
H  7.77058   0.570805  -0.880369  -0.0675113 -0.195434    0.165871   
H  6.18307   0.803979  -1.61408   -0.232169  -0.210361   -0.398407   
H  4.8539   -2.20794    0.591819  -0.0620929  0.182119    0.244239   
H  2.48961  -2.57976    0.545976  -0.0390007  0.267685   -0.0529472  
H  0.217459 -1.46148   -0.515106  -0.676623  -0.249205   -0.0523033  
H -0.146427  1.48549    0.164042   0.526472   0.359193    0.647302   
H -2.43021   2.24535    0.875897   0.0623622  0.209911    0.234285   
H -4.84035   1.84804    0.795043  -0.0599999 -0.144134    0.00393863 
H -4.17948  -1.67896   -1.5088     0.0995068 -0.197871   -0.138454   
H -1.70541  -1.28604   -1.38429   -0.154414  -0.0267386  -0.0975733  
H  1.83469   1.58683   -0.247447   0.124213  -0.0994443  -0.0553855  
H  4.19812   1.99905   -0.019479   0.141801   0.105794   -0.212067   
36
Energy=-233.411035438 Properties=species:S:1:pos:R:3:forces:R:3
C -2.05394   -4.3367    -1.72927   -0.529233    0.0798071   0.29072   
N -1.84118   -3.04634   -2.33225    0.0751156  -0.409666    0.375207  
C -2.53265   -2.68559   -3.52563   -0.204837    0.110461   -0.0849172 
C -0.994175  -2.14642   -1.75176    0.784078    0.689682    0.460845  
C -1.04635   -1.88117   -0.369359   0.0381329   0.248384   -0.363935  
C -0.208776  -0.950236   0.202421   0.281811    0.318238    0.624343  
C  0.717522  -0.200005  -0.538238  -0.211405   -0.637149   -0.561247  
C  1.64196    0.797645  -0.0564468  0.0901906   0.470608    0.815852  
C  2.31783    0.74033    1.10805    0.716509   -1.26594     0.617031  
C  3.30499    1.60944    1.71397   -0.730484    1.47802    -0.665325  
C  4.08648    1.40573    2.86967   -0.738604   -0.584132   -0.687169  
C  4.79752    2.41982    3.44788    0.256813    0.435726   -0.16193   
C  4.77593    3.69267    2.85771    0.0891528  -0.671935   -0.0321293 
N  5.51678    4.75983    3.4104    -0.0134601   0.872968    0.533287  
O  5.76017    5.73613    2.71566   -0.0690332  -0.397783   -0.0877055 
O  5.81866    4.69818    4.59096    0.132066   -0.282495   -0.0621808 
C  4.03885    3.91253    1.69923    0.181824    0.249318   -0.00202692
C  3.30723    2.89633    1.14833    0.266382    0.163201    0.0768883 
C  0.770772  -0.48759   -1.91432    0.00159388  0.196345    0.00175295
C -0.0314483 -1.42773   -2.50462   -0.574912   -0.452996    0.399924  
H -3.02004   -4.73196   -2.04288   -0.0697023   0.00277643  0.0118277 
H -2.06241   -4.3116    -0.624351   0.161488    0.124744   -0.531091  
H -1.29229   -5.0283    -2.06821    0.332022   -0.33442     0.0361401 
H -3.11643   -1.79323   -3.31491   -0.129175    0.395107   -0.190014  
H -1.88825   -2.49474   -4.38175    0.140623   -0.0453679  -0.0794681 
H -3.23381   -3.46287   -3.77751   -0.159343   -0.348593   -0.22374   
H -1.82409   -2.31776    0.244657   0.201302   -0.146616   -0.0917257 
H -0.316378  -0.769622   1.27436    0.129409    0.0688462  -0.312113  
H  1.73941    1.66988   -0.689755   0.104566   -0.136419   -0.195826  
H  2.26035   -0.163966   1.68593   -0.470839   -0.577925    0.0843567 
H  4.10863    0.42185    3.2969     0.00313501 -0.258225    0.179125  
H  5.40025    2.2251     4.32314   -0.0446531   0.170403   -0.00300388
H  4.06014    4.90758    1.29121   -0.0780605   0.124304   -0.174955  
H  2.70412    3.0614     0.269588   0.115021    0.223357    0.0931453 
H  1.49238    0.0258112 -2.53545    0.0221899   0.0540101   0.0600737 
H  0.103225  -1.66495   -3.54503   -0.0996829   0.073352   -0.150016  
36
Energy=-233.213110072 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73436   1.69989    0.532765   0.334414   -0.443918     0.150342 
N  6.02838   0.857218  -0.397374   0.15764     0.252894     0.212501 
C  6.70029   0.279982  -1.51511    0.67606     0.649466    -0.13352  
C  4.71769   0.538446  -0.185876  -1.32612    -0.343754     0.259857 
C  4.26286   0.120969   1.0802     0.0789471  -0.0467526   -0.576733 
C  2.94562  -0.227262   1.277     -1.17464    -0.632824     0.310714 
C  1.99088  -0.214464   0.24853    0.622171    0.964163    -1.53279  
C  0.580307 -0.593766   0.125143  -0.384493   -0.499803     1.74247  
C -0.508444  0.183548  -0.0377437  1.51844    -0.54609     -0.507072 
C -1.86943  -0.241004   0.0990062 -1.09583    -0.188781    -0.0652428
C -2.39565  -1.49763   -0.264112   0.753281    0.475748     0.175378 
C -3.72411  -1.78979   -0.129518  -0.465791    0.0774403    0.288004 
C -4.58447  -0.82434    0.415095   0.568878   -0.202921    -0.27636  
N -5.96496  -1.07647    0.565771  -0.819972   -0.609049     0.295736 
O -6.42994  -2.09421    0.072744   0.275322    0.213836    -0.0570048
O -6.6334   -0.298141   1.22611    0.192975    0.0974316   -0.160657 
C -4.08526   0.411637   0.811145  -0.276496   -0.0520307   -0.0194401
C -2.75912   0.701973   0.642415   0.340002   -0.000166208 -0.216928 
C  2.45503   0.220959  -1.00611    0.192045    0.348915     0.0637055
C  3.75334   0.599165  -1.22343    0.802541    0.0572111    0.567813 
H  7.53623   2.23097    0.0200494 -0.00724582 -0.00481706  -0.111305 
H  7.20188   1.13966    1.36289   -0.141029    0.0818092   -0.089214 
H  6.05625   2.4422     0.935817  -0.169085    0.0411612    0.170336 
H  7.70183   0.702379  -1.51656    0.248124   -0.183715    -0.148929 
H  6.77262  -0.805975  -1.5066    -0.121134   -0.153411     0.232189 
H  6.22904   0.595511  -2.43033   -0.229708   -0.0332525   -0.612448 
H  4.96418  -0.0456391  1.88822   -0.0658442   0.325634    -0.0762728
H  2.66048  -0.568995   2.27458   -0.0751252   0.094963    -0.281149 
H  0.458877 -1.64007    0.373905  -0.423315   -0.199209     0.185393 
H -0.364922  1.201     -0.352678   0.0394551   0.421388     0.352792 
H -1.72101  -2.23196   -0.659911   0.123053   -0.189855    -0.145446 
H -4.09121  -2.76894   -0.401123  -0.154679    0.122521    -0.0293856
H -4.79092   1.11161    1.2224     0.0196451   0.21137      0.0927292
H -2.36495   1.66855    0.913587  -0.0745339   0.0695551    0.0797769
H  1.76025   0.294076  -1.83196   -0.0295298  -0.0557361    0.0358356
H  4.03843   0.998347  -2.18063    0.0915789  -0.11942     -0.175667 
36
Energy=-233.462725847 Properties=species:S:1:pos:R:3:forces:R:3
C -1.40008   -2.38011    -4.50608   0.0382207  0.297977  -0.425465  
N -0.0118566 -2.341      -4.12531  -0.439991  -0.257363  -0.00648944
C  0.975039  -2.84182    -5.02366   0.385875  -0.0738383  0.251735  
C  0.363507  -1.79266    -2.93255   0.303688   0.448515   1.01629   
C -0.152777  -0.554326   -2.50349   0.292643  -0.177112  -0.0609434 
C  0.254061   0.00537392 -1.3134   -0.0429193  0.481143   0.222928  
C  1.20761   -0.592638   -0.475211 -0.383442  -0.268935  -0.586358  
C  1.70085   -0.00929801  0.745383  0.146231   0.507972   0.593627  
C  1.26313    1.11786     1.34039  -0.450627  -0.380214  -1.23391   
C  1.70565    1.82323     2.50821   1.14201   -0.218447   1.54789   
C  3.00721    2.35639     2.60594  -0.638697  -0.491083  -0.415189  
C  3.48942    2.87286     3.77599  -0.246635   0.570396   0.606145  
C  2.65595    2.90343     4.90441   0.255577  -0.193309  -1.04194   
N  3.12437    3.42814     6.1281    0.231066   0.757009   1.27492   
O  3.61682    4.54714     6.14846  -0.0115576 -0.515206  -0.434239  
O  2.96632    2.75828     7.13554  -0.104816  -0.0618946 -0.349887  
C  1.35696    2.4133      4.82623   0.398056   0.125248   0.474912  
C  0.897414   1.87115     3.65734  -0.0767019 -0.0855679 -0.820353  
C  1.70167   -1.83687    -0.907566  0.0402945  0.145363   0.352037  
C  1.29422   -2.42943    -2.07322  -0.572848   0.320935  -0.53738   
H -1.56905   -3.19052    -5.21503   0.135817  -0.0635929 -0.0109064 
H -1.74626   -1.45101    -4.99441   0.0893108 -0.128617   0.149199  
H -2.01011   -2.57721    -3.63298  -0.151968   0.103598   0.188806  
H  1.95191   -2.57953    -4.62562   0.143452  -0.114589   0.0204519 
H  0.92919   -3.91913    -5.17167  -0.0881976 -0.248139  -0.0108504 
H  0.886255  -2.35008    -5.97737  -0.132794   0.172029  -0.621488  
H -0.786908   0.0322256  -3.15645  -0.145011  -0.282228   0.0963013 
H -0.161931   0.980233   -1.0491    0.175626  -0.30672   -0.0338445 
H  2.4876    -0.589308    1.21013   0.135889   0.125113   0.120786  
H  0.434397   1.63878     0.896718 -0.460348   0.0092936 -0.347664  
H  3.62474    2.34414     1.72871   0.189655  -0.0721929 -0.179779  
H  4.4856     3.28954     3.81156  -0.0285876 -0.0456468  0.161275  
H  0.763945   2.46333     5.72227  -0.244298  -0.0984604  0.0441065 
H -0.0960566  1.4565      3.5921   -0.0835097  0.0206455  0.0857895 
H  2.4086    -2.37097    -0.287012  0.0358522  0.0585994  0.0608274 
H  1.64358   -3.41654    -2.31905   0.163687  -0.06068   -0.151353  
36
Energy=-233.495898579 Properties=species:S:1:pos:R:3:forces:R:3
C  3.37813    3.65621  -3.88832    0.160274     0.248605   0.0481502 
N  3.7796     2.33169  -3.4907     0.305298     1.02136    0.0623865 
C  5.01258    1.81006  -3.98085   -0.21849     -0.674054  -0.748521  
C  3.03499    1.60807  -2.60404   -0.584143    -0.488318   0.62046   
C  2.54664    2.18763  -1.41672    0.0672265   -0.357135   0.00101856
C  1.82213    1.4424   -0.514049  -0.0930238    0.249805   0.486966  
C  1.54628    0.078661 -0.697275   0.269729     0.263684  -0.147072  
C  0.843519  -0.746425  0.250747  -0.208456    -0.227344   0.0611992 
C  0.237816  -0.342213  1.38471   -1.01699      1.38992    0.350645  
C -0.610577  -1.02213   2.34123    1.00281     -1.50691   -0.245532  
C -1.33024   -0.492784  3.43198    0.607528     0.36499   -0.862316  
C -1.89099   -1.29655   4.38476   -0.247374    -0.439675  -0.0200585 
C -1.77564   -2.68925   4.25825   -0.168265     0.560346  -0.212732  
N -2.36187   -3.55568   5.20632    0.186921    -0.513884   0.781555  
O -2.4054    -4.75376   4.96598   -0.0439599    0.285379  -0.21796   
O -2.73194   -3.08171   6.26795   -0.162499     0.192933  -0.126806  
C -1.09854   -3.23803   3.17471   -0.0939115   -0.225846   0.0586753 
C -0.515763  -2.42133   2.24476   -0.260595    -0.203817   0.159632  
C  2.02506   -0.482561 -1.89517   -0.190917    -0.183267   0.140897  
C  2.72481    0.242071 -2.82314    0.206298     0.76989    0.0715399 
H  2.67685    3.60438  -4.72105   -0.157538    -0.0320252 -0.228889  
H  4.21964    4.2922   -4.21838   -0.210643    -0.443431   0.339903  
H  2.86812    4.13419  -3.06084   -0.0611187    0.291047   0.0561864 
H  4.76122    1.09199  -4.75719    0.408001    -0.28253   -0.563942  
H  5.67798    2.56444  -4.3965    -0.23919      0.124      0.108464  
H  5.53264    1.26569  -3.21115    0.28368     -0.139265   0.462606  
H  2.83266    3.19439  -1.13896   -0.178321    -0.0247429 -0.195676  
H  1.4946     1.94166   0.40068    0.106592    -0.231471  -0.270274  
H  0.802336  -1.78927  -0.0358873 -0.000155818 -0.0288136 -0.0516154 
H  0.232482   0.708094  1.61236    0.315433     0.567726  -0.133433  
H -1.42675    0.573353  3.50319   -0.0136725    0.305083   0.0875527 
H -2.45105   -0.858633  5.19829    0.062227    -0.159231   0.0483585 
H -1.04268   -4.31129   3.12953    0.0824624   -0.165901  -0.126874  
H  0.0413301 -2.83267   1.41795   -0.0912564   -0.183397   0.173338  
H  1.81069   -1.51924  -2.1175    -0.0228676   -0.0355218  0.0702791 
H  3.00036   -0.21418  -3.75736    0.1989      -0.0881836 -0.0381124 
36
Energy=-233.289526524 Properties=species:S:1:pos:R:3:forces:R:3
C  0.76278   -0.950354  -5.62769   0.255698    0.571808  -0.154202 
N  1.83341   -1.22349   -4.70404  -0.337818    0.643563   0.576496 
C  3.10277   -1.68715   -5.15974  -0.242136   -0.272274  -0.845936 
C  1.66539   -0.996365  -3.36821  -0.271381    0.148625   1.18255  
C  1.09982    0.204628  -2.8972    0.261639   -0.186541   0.184489 
C  0.961787   0.437649  -1.54748  -0.133488    0.490086   0.193716 
C  1.38711   -0.473188  -0.568226  0.0347185   0.0318814 -0.500592 
C  1.31317   -0.239749   0.850727 -0.212921   -0.0406045  0.557751 
C  0.727902   0.803682   1.47108  -1.14991     0.945235  -0.554404 
C  0.474484   1.14339    2.85485   1.41437    -1.1128     0.794545 
C  0.231768   2.42454    3.39114  -0.00237247 -0.628567  -1.08481  
C  0.269368   2.66253    4.73659  -0.306947   -0.425296   0.644856 
C  0.52492    1.5964     5.61236  -0.252727    0.462801  -1.1323   
N  0.566856   1.81107    7.00681  -0.0457363  -0.0532952  1.76847  
O -0.474174   2.02079    7.6129    0.318942    0.105612  -0.664832 
O  1.648      1.71821    7.56463  -0.157431   -0.0128961 -0.39217  
C  0.73591    0.316558   5.11117   0.0980042   0.19411    0.598948 
C  0.725877   0.0982977  3.76074  -0.0869948   0.118084  -0.0340619
C  1.934     -1.67528   -1.05302  -0.0559642   0.0314586  0.329447 
C  2.05809   -1.94469   -2.39014  -0.221347    0.515411  -0.60029  
H  1.1605    -0.438497  -6.5039    0.033993    0.110412  -0.198492 
H -0.0288351 -0.301584  -5.21057   0.500551   -0.488888   0.0625389
H  0.324909  -1.88217   -5.96429  -0.2937     -0.320512  -0.0875735
H  3.21588   -1.32481   -6.17828   0.288689    0.103516  -0.209288 
H  3.95944   -1.36496   -4.57075  -0.298619    0.17369    0.213977 
H  3.09429   -2.76253   -5.21202   0.298001   -0.793403  -0.036885 
H  0.873631   1.01129   -3.58324  -0.167289   -0.227758  -0.0334813
H  0.541348   1.39929   -1.24459   0.169911   -0.323375  -0.0267873
H  1.76674   -1.02676    1.43916   0.121585    0.0189133  0.0742342
H  0.223649   1.53665    0.868184  0.105148    0.316105  -0.71801  
H  0.0176801  3.22474    2.70932   0.0240076   0.275368  -0.156064 
H  0.0612071  3.6528     5.11515   0.100532   -0.0658     0.0747437
H  0.926317  -0.461286   5.82933   0.0483263  -0.271702  -0.0264952
H  0.921642  -0.882344   3.35677  -0.0609971  -0.029069   0.193143 
H  2.24328   -2.43788   -0.350961  0.010741    0.0360906  0.080395 
H  2.41008   -2.90997   -2.70829   0.212915   -0.0399874 -0.0736276
36
Energy=-233.791931392 Properties=species:S:1:pos:R:3:forces:R:3
C  6.55475    1.44292    -1.08187    -0.594073    0.0136262  0.699945  
N  6.06803    0.185387   -0.516597   -0.00514691  0.372113  -0.113089  
C  7.00809   -0.566644    0.247108    0.200068   -0.63325    0.601464  
C  4.72192   -0.0306399  -0.316939   -0.132615    0.463629  -0.127128  
C  3.86459    1.05969    -0.159147   -0.660365   -0.249656   0.604407  
C  2.49704    0.894227   -0.0106717   1.16152    -0.34968   -0.234121  
C  1.9318    -0.376983   -0.0744027  -0.267168   -0.33931    0.328383  
C  0.504016  -0.56776     0.0765338   0.699531   -1.16365   -0.538055  
C -0.403329   0.335374    0.423653   -0.386765    1.54084    0.214366  
C -1.83133    0.19361     0.420547   -0.830702   -0.316861   0.248449  
C -2.49985   -0.977341    0.00474491  0.128841    0.166609  -0.13922   
C -3.8771    -1.08414    -0.0222955   1.13069     0.111643   0.389525  
C -4.6498    -0.00557636  0.376783    0.809567   -0.384131  -0.0728202 
N -6.04287   -0.138769    0.369246   -0.678853    1.23607   -0.0175136 
O -6.54939   -1.21927     0.210298   -0.108743   -0.858793  -0.0891643 
O -6.68475    0.892016    0.507249   -0.200762    0.0812227  0.10261   
C -4.02624    1.17514     0.77027    -0.0262401   0.0664497  0.0932569 
C -2.65437    1.25714     0.852437    0.135853    0.185696  -0.41649   
C  2.7975    -1.48995    -0.210619   -0.16896     0.702648   0.0767219 
C  4.15394   -1.31492    -0.311524    0.313361    0.182427  -0.285374  
H  7.21131    1.21972    -1.92478    -0.00850103  0.0947081  0.105301  
H  7.08211    2.10273    -0.349559   -0.151224   -0.638882  -0.304745  
H  5.66931    2.00161    -1.40258     0.421457   -0.105525  -0.36042   
H  6.50979   -1.35179     0.852898    0.174438    0.405765  -0.489908  
H  7.74655   -1.04077    -0.399881    0.153354   -0.0452173 -0.00353986
H  7.52606    0.0805887   0.969308    0.083231    0.0134675 -0.1248    
H  4.27469    2.02129     0.0721571   0.10028     0.366187  -0.286348  
H  1.93897    1.78058     0.157285   -0.582368    0.331987   0.0783071 
H  0.155699  -1.57073    -0.150923    0.12248    -0.0319507  0.0238287 
H -0.0706407  1.34939     0.676502   -0.10846    -0.359631  -0.0182988 
H -1.92141   -1.81379    -0.351571    0.0498816  -0.0586441  0.0414055 
H -4.30193   -2.01932    -0.288188   -0.488383   -0.413646  -0.259324  
H -4.67468    1.9994      1.00648     0.0459734   0.228137   0.205161  
H -2.19748    2.19519     1.16325    -0.0963384  -0.271015  -0.00986248
H  2.40137   -2.48817    -0.21476    -0.187283   -0.130202  -0.0350765 
H  4.8161    -2.14948    -0.468985   -0.0475694  -0.21318    0.112168  
36
Energy=-233.487983729 Properties=species:S:1:pos:R:3:forces:R:3
C  4.48468   -3.39838    3.11134  -0.231296   0.0029963   -0.345155 
N  3.03378   -3.229      3.18327   0.520735   0.0596849   -0.712227 
C  2.42732   -3.47785    4.44933  -0.829324  -0.191148     0.423466 
C  2.38855   -2.41415    2.27872   0.174622   0.234695    -0.279316 
C  3.09927   -1.39906    1.63591  -0.575326   0.551014     0.0870669
C  2.5076    -0.590323   0.679106 -0.137625  -0.903281     0.856044 
C  1.18905   -0.81187    0.289384  0.156151   0.0955376    0.644567 
C  0.66229    0.0692859 -0.739293 -0.854477  -1.04297     -0.622307 
C  0.522399   1.38825   -0.725741  0.714527   0.84096      0.819385 
C  0.0421548  2.23109   -1.78323  -0.569229   0.530922    -0.837671 
C -0.299164   1.75846   -3.06817   0.226446   0.061927     0.201046 
C -0.730495   2.59143   -4.08261   0.0520275 -0.509368     0.915549 
C -0.842186   3.95152   -3.84319   0.441637  -0.155305     0.827781 
N -1.28525    4.8096    -4.85684  -0.471433  -0.646065    -1.14705  
O -1.41117    5.99314   -4.67604   0.129371   0.682634     0.457571 
O -1.56621    4.25563   -5.90934  -0.0569446  0.194616    -0.337255 
C -0.490984   4.45819   -2.59511  -0.0895281  0.00921261   0.112707 
C -0.11893    3.61801   -1.56984   0.490706  -0.0751163    0.063463 
C  0.454332  -1.82451    0.953795  0.529423   0.634367    -0.547318 
C  1.03917   -2.58841    1.93111   0.485853  -0.284831     0.0762845
H  4.9311    -3.04996    4.04445   0.243315  -0.0567452   -0.129807 
H  4.98001   -2.902      2.24072  -0.694741  -0.290822     0.782124 
H  4.64148   -4.47291    2.97059   0.288289  -0.000523244  0.267208 
H  1.41565   -3.91853    4.33074   0.556663   0.0495143    0.0139515
H  3.03474   -4.15452    5.0509   -0.0606908  0.020639    -0.137616 
H  2.27879   -2.53989    5.00337   0.121194  -0.013807     0.146362 
H  4.0439    -1.08723    2.03189   0.436673  -0.145467    -0.141434 
H  3.11573    0.18648    0.289206  0.0690103  0.577945    -0.509152 
H  0.287571  -0.468575  -1.60492  -0.130612  -0.0550541   -0.0605412
H  0.876372   1.94882    0.147929 -0.172385  -0.255184    -0.154534 
H -0.178696   0.711187  -3.29156  -0.049519  -0.0689025    0.0230987
H -1.02727    2.15042   -5.00085  -0.0909486 -0.0188088   -0.665695 
H -0.534757   5.52679   -2.48634  -0.053374   0.174866     0.255641 
H  0.150194   4.04589   -0.605589 -0.123209  -0.144794    -0.205848 
H -0.579023  -1.99141    0.713568 -0.18177    0.0545527   -0.163899 
H  0.506467  -3.39564    2.40476  -0.264209   0.0821058    0.0235081
36
Energy=-233.416044709 Properties=species:S:1:pos:R:3:forces:R:3
C  4.75969  -4.34963    1.34752    0.2652      0.0689195  -0.778735 
N  4.95809  -2.98741    0.853958   0.128884   -0.371385    0.762946 
C  6.12711  -2.7276     0.0799514  1.16717    -0.148765    0.143434 
C  3.88338  -2.13639    0.71509   -0.421279   -0.271864    0.186214 
C  2.60527  -2.66498    0.525956  -0.267986    0.391126   -0.484707 
C  1.48753  -1.85124    0.436032   1.407      -0.357228    0.505264 
C  1.60737  -0.472569   0.592376  -0.527271   -0.0464402  -0.542276 
C  0.333292  0.220378   0.337737   0.554881    0.410128    1.32933  
C  0.244943  1.39933   -0.263668   1.03421     0.989843   -1.69247  
C -0.922605  2.16811   -0.60926   -1.44376     0.229184    0.626724 
C -1.13238   2.94632   -1.76741    0.598848   -0.173969    0.407041 
C -2.2604    3.72187   -1.95465    0.673062   -0.889954    0.236574 
C -3.23934   3.74441   -0.974448   0.893292   -0.25766    -0.309621 
N -4.38391   4.52016   -1.1905    -0.969801    0.00943884  1.08431  
O -4.4309    5.2975    -2.10857    0.194396    0.37034    -0.731178 
O -5.29539   4.36654   -0.391009  -0.200582    0.0361169   0.0170966
C -3.05638   3.00873    0.193051  -0.220265   -0.131394    0.0134045
C -1.95962   2.19131    0.349427  -0.0294672   0.293513    0.12873  
C  2.90367   0.0732168  0.760979  -0.906464   -0.245138   -0.361016 
C  4.00689  -0.740329   0.80329    0.165945   -0.416024    0.273534 
H  4.02986  -4.34879    2.15915    0.141634   -0.0204212  -0.178074 
H  5.70307  -4.84822    1.68095   -0.594671    0.836041   -0.119535 
H  4.40276  -4.92999    0.490319  -0.242346   -0.514118    0.231789 
H  6.74353  -3.64298   -0.0377634 -0.487969    0.409422    0.0121796
H  5.88456  -2.34015   -0.90988   -0.00730441  0.016817   -0.0566543
H  6.76891  -2.00335    0.601821   0.0336257   0.0679184  -0.181317 
H  2.49866  -3.68714    0.225634  -0.0302229  -0.422155    0.341711 
H  0.569958 -2.34521    0.237734  -0.7315      0.041006   -0.114129 
H -0.563345 -0.175817   0.804732   0.175493   -0.400133   -0.29306  
H  1.14364   1.82668   -0.724695  -0.0451163  -0.275687    0.148838 
H -0.365596  2.97936   -2.52382    0.122613   -0.127342   -0.0790688
H -2.37191   4.22876   -2.88005   -0.216095    0.483939   -0.417855 
H -3.81628   3.11502    0.94598   -0.0942548  -0.180078    0.219093 
H -1.84557   1.62922    1.27481   -0.0396498   0.172846   -0.281518 
H  3.03939   1.1359     0.836247  -0.111625    0.212159    0.0608811
H  4.99051  -0.341073   0.984446   0.0313879   0.210997   -0.107886 
36
Energy=-233.36437043 Properties=species:S:1:pos:R:3:forces:R:3
C  6.00171   3.33575  -0.200501   0.182094   -0.199239  -0.83209   
N  4.88682   3.0801   -1.11187   -0.185854    0.680144   0.698103  
C  5.10486   3.26632  -2.5085     0.675865    0.184818  -0.585477  
C  3.84894   2.26478  -0.716169   0.0525446  -0.125881   0.407552  
C  4.06864   1.29582   0.264427  -0.358791   -0.60018   -0.230953  
C  3.04373   0.490098  0.733456   0.63671     1.32989   -0.606866  
C  1.74162   0.669898  0.27333    0.024555   -1.17537    0.130352  
C  0.830369 -0.381388  0.763326   0.0215787   1.49948    0.192554  
C -0.297596 -0.688029  0.136362  -0.852276   -0.0732886 -1.21079   
C -1.29908  -1.63374   0.538802  -0.767068   -0.715561   0.422574  
C -1.21233  -2.41142   1.71295    0.152172    0.158075  -0.356255  
C -2.17035  -3.34156   2.06791    0.165254    0.884812  -0.257097  
C -3.27207  -3.52811   1.24874    1.17172     0.547623  -0.597492  
N -4.24024  -4.47393   1.60625   -1.4187     -0.226487   1.05671   
O -4.39211  -5.49274   0.983122   0.224313   -0.262786  -0.573495  
O -4.91869  -4.17058   2.57643    0.165406   -0.078269   0.0285987 
C -3.38009  -2.79663   0.0693223 -0.137263   -0.208215   0.13384   
C -2.45419  -1.8291   -0.25023    0.477523   -0.0787724 -0.219271  
C  1.51505   1.63491  -0.738659   0.109861   -0.746646   0.507374  
C  2.5471    2.39502  -1.22633    0.28041     0.259342   0.268751  
H  5.72658   3.05445   0.817612   0.103298    0.188069  -0.272823  
H  6.36783   4.39183  -0.220629  -0.68416    -0.596091  -0.115512  
H  6.83121   2.72561  -0.57289    0.336779   -0.0812579  0.459161  
H  5.47574   2.34132  -2.99692   -0.199083    0.137849   0.119001  
H  4.19347   3.58682  -3.01384    0.108032   -0.0137071  0.00712742
H  5.8886    4.02056  -2.66865   -0.322424   -0.0282107  0.0863412 
H  5.07207   1.01097   0.506021   0.317053    0.193842   0.34137   
H  3.32351  -0.25159   1.43837   -0.185519   -0.561688   0.429969  
H  0.994854 -0.813964  1.74559    0.443926    0.156112  -0.257909  
H -0.49242  -0.246272 -0.848387   0.0591548  -0.0476389  0.380776  
H -0.343528 -2.31566   2.34319    0.0141088   0.040761   0.0546382 
H -2.06337  -3.84101   2.99788   -0.0506349  -0.514467   0.455884  
H -4.22085  -3.02908  -0.558977  -0.131505    0.213186  -0.248782  
H -2.56693  -1.2747   -1.1804     0.00540396 -0.078501   0.283388  
H  0.532681  1.76736  -1.15192   -0.215977    0.0025271  0.034305  
H  2.37691   3.16785  -1.95675   -0.218501   -0.0642668 -0.133559  
36
Energy=-233.181571047 Properties=species:S:1:pos:R:3:forces:R:3
C  5.92607  -3.04322  -0.746716   -0.357386  -0.765855  -0.0712972
N  4.60628  -3.15678  -1.36651     0.812972   0.716408  -0.491194 
C  4.30897  -4.37547  -2.044      -0.569872  -0.377169  -0.581481 
C  3.56917  -2.36268  -0.927941    0.013717   0.32877    0.318783 
C  3.58762  -1.8618    0.374942   -0.60488   -0.131252   0.0219938
C  2.59558  -1.01539   0.842991    0.173063  -0.279531  -0.98509  
C  1.57461  -0.592712 -0.00464386 -0.193336  -1.33332   -0.10243  
C  0.402357  0.119505  0.510154   -0.128894   0.790365   0.193804 
C  0.393436  1.44576   0.490544    0.828842   0.678588  -1.32312  
C -0.714187  2.34024   0.701316   -1.54811    0.613206   1.2905   
C -1.2382    3.29355  -0.197315    0.739035  -0.395953   0.206788 
C -2.26757   4.15218   0.137551    0.353193  -0.910187  -0.0435481
C -2.82317   4.08449   1.40497     0.977163  -0.526128   0.162673 
N -3.86737   4.94806   1.75711    -1.00558    0.513981  -0.929819 
O -4.09969   5.23189   2.90375     0.21535   -0.115153   0.724282 
O -4.53142   5.35446   0.815064   -0.117175   0.225096   0.0202804
C -2.31609   3.1733    2.32712    -0.156348   0.0529406  0.0717513
C -1.33129   2.27976   1.97039     0.197133   0.168226   0.0374818
C  1.53601  -1.1152   -1.32078     0.143049   0.15726    0.893582 
C  2.49977  -1.98775  -1.75729     0.668751   0.0252652 -0.0513299
H  6.02419  -2.07745  -0.247683    0.0366849 -0.248407  -0.184524 
H  6.77337  -3.19373  -1.46028    -0.874195   0.270585   0.158706 
H  5.98815  -3.87017  -0.0316564   0.415821   0.153581   0.402428 
H  3.60012  -4.20827  -2.88145     0.471293  -0.0194161  0.317805 
H  5.21436  -4.83651  -2.43951    -0.058024   0.10942    0.021667 
H  3.80906  -5.0859   -1.3701      0.127174  -0.155422   0.0409042
H  4.24526  -2.30036   1.09711     0.480457   0.153662   0.110428 
H  2.6706   -0.733583  1.86291    -0.309276   0.390813   0.604324 
H -0.477123 -0.384887  0.89889     0.198641  -0.319376  -0.281875 
H  1.27952   1.97532   0.120074   -0.13675   -0.278779  -0.0695282
H -0.793457  3.39492  -1.1736      0.0769575 -0.105362  -0.110677 
H -2.64667   4.79722  -0.614733   -0.28167    0.563577  -0.2401   
H -2.7406    3.20959   3.3141     -0.0313524 -0.207988   0.231205 
H -0.955814  1.58008   2.71521    -0.113823   0.134143  -0.257254 
H  0.736531 -0.849463 -1.98682    -0.204473   0.135877  -0.0122182
H  2.51008  -2.34904  -2.77174    -0.238151  -0.0124688 -0.093902 
36
Energy=-233.27644206 Properties=species:S:1:pos:R:3:forces:R:3
C  6.51828      1.91877   -0.0841111 -0.309165     0.316067   -0.330961 
N  5.6096       1.7561    -1.21863   -0.419158    -0.00420512  0.885108 
C  6.18114      1.67907   -2.52268    0.901797     0.518593   -0.471226 
C  4.36532      1.19797   -1.02168   -0.183039    -0.174098    0.502008 
C  4.15049      0.361867   0.0753647 -0.434931    -0.4272     -0.320049 
C  2.90346     -0.178258   0.345152   0.301333     0.834152   -0.479535 
C  1.80795      0.151295  -0.449069   0.202487    -0.337867   -0.98291  
C  0.501189    -0.472665  -0.303795  -0.200574    -0.0534694  -0.154411 
C -0.148556    -0.495395   0.852376   0.0124936    1.17756     1.88746  
C -1.5325      -0.784449   1.1265    -1.12762     -1.26649    -0.575938 
C -2.3437      -0.23454    2.14162    0.892738    -0.184242   -0.199003 
C -3.63782     -0.657071   2.37764    0.600369     0.0897711  -0.559717 
C -4.17892     -1.66024    1.58994    1.13297      0.467498   -0.472064 
N -5.49845     -2.07844    1.79844   -1.02984     -0.585259    1.37915  
O -6.34176     -1.91275    0.955422  -0.0346153    0.0536906  -0.721278 
O -5.72889     -2.568      2.89425    0.0405422    0.067954   -0.0651844
C -3.40057     -2.24408    0.594413  -0.308071     0.164104   -0.175018 
C -2.13315     -1.77941    0.323819   0.0368254   -0.243274    0.236447 
C  2.02273      0.980067  -1.57765    0.272463    -0.590009    0.505469 
C  3.27166      1.47179   -1.85892    0.400744     0.382373    0.239733 
H  7.10294      1.0066     0.0482468  0.259247     0.0848606   0.236668 
H  6.0267       2.20204    0.879136   0.000996582 -0.431644   -0.984943 
H  7.15676      2.76659   -0.353484   0.202684    -0.239664    0.115712 
H  7.24545      1.36707   -2.48216   -0.487565    -0.052391    0.0735937
H  5.63803      0.985439  -3.16505    0.00196382   0.0385772   0.115213 
H  6.18187      2.6748    -2.98884   -0.0327064   -0.0530717  -0.162571 
H  4.99136     -0.0513334  0.593604   0.241745     0.231137    0.404522 
H  2.85581     -0.844095   1.16957   -0.432627    -0.495762    0.423962 
H  0.000411499 -0.890674  -1.17184    0.196134     0.412546   -0.188232 
H  0.346945    -0.0960673  1.7456     0.0943971    0.0970243  -0.337214 
H -1.93039      0.515899   2.79524    0.100955     0.141386   -0.0165958
H -4.20306     -0.150068   3.11871   -0.452135     0.0903806   0.488651 
H -3.84871     -3.06109    0.0583924  0.0854983   -0.107278   -0.324588 
H -1.54988     -2.25799   -0.461073  -0.198779     0.12738     0.25461  
H  1.21095      1.21579   -2.24009   -0.226562    -0.0158703  -0.0235999
H  3.43579      2.14544   -2.68292   -0.100994    -0.0332634  -0.203266 
36
Energy=-233.403671692 Properties=species:S:1:pos:R:3:forces:R:3
C  5.49968   3.55002    1.15401   -0.689178    -0.600408   0.151722  
N  5.53555   2.27485    0.439407   0.0918547    0.701504   0.451636  
C  6.80516   1.63259    0.345591   1.10083      0.160347  -0.344974  
C  4.4035    1.49874    0.318341  -0.471513     0.218824   0.255318  
C  3.3713    1.63519    1.24822   -0.1694      -0.653672  -0.00739844
C  2.19197   0.916633   1.1366     0.696082     0.292276  -0.668899  
C  1.98279   0.0737557  0.0478715  0.679252    -0.683153  -0.0577618 
C  0.821924 -0.79262   -0.078877  -0.246718    -0.191909  -0.42485   
C -0.419057 -0.367385   0.117489  -0.7915       1.76108    0.483589  
C -1.69782  -0.959528  -0.178045  -0.758922    -1.64278   -0.393816  
C -2.80345  -0.984834   0.698236   0.600509     0.203118  -0.100964  
C -3.96124  -1.68693    0.423394   0.797792     0.592051  -0.169461  
C -4.05872  -2.39874   -0.761284   0.729397     0.431309   0.706315  
N -5.24341  -3.09464   -1.0276    -0.469018    -0.467137  -1.39725   
O -5.86742  -3.61253   -0.137813  -0.190836    -0.0325601  0.781982  
O -5.577    -3.14563   -2.2022     0.000605466 -0.0497412 -0.0670622 
C -2.97897  -2.41748   -1.63967   -0.329404     0.134691  -0.204311  
C -1.8509   -1.66877   -1.38989    0.303225    -0.346544   0.270738  
C  3.03465  -0.0879103 -0.887095  -0.225652     0.139026   0.783764  
C  4.21451   0.595528  -0.740199   0.232944     0.573414  -0.0185794 
H  6.43259   4.0831     0.961986  -0.284595    -0.0460968  0.0361817 
H  5.32565   3.46653    2.25514    0.387617    -0.0852446 -0.531138  
H  4.63829   4.09705    0.75678    0.241969     0.173916   0.0227398 
H  7.59201   2.21784    0.865293  -0.523671    -0.344909  -0.139417  
H  6.78585   0.625544   0.762959   0.0378918   -0.068761   0.0181569 
H  7.12136   1.57956   -0.706064   0.0479372   -0.176643   0.0430933 
H  3.56453   2.12758    2.17913   -0.0698902    0.510311   0.0720263 
H  1.4923    1.05013    1.92268   -0.675151    -0.209927   0.321997  
H  0.957446 -1.82      -0.403134   0.238647     0.140295  -0.138207  
H -0.577248  0.661077   0.464013   0.370119    -0.124101   0.137268  
H -2.73476  -0.475059   1.64513    0.0777645    0.139875   0.0604025 
H -4.77065  -1.60463    1.10443   -0.556572    -0.217967   0.344632  
H -3.08555  -3.0382    -2.51088    0.129546     0.0348913 -0.291378  
H -1.02355  -1.70554   -2.0966    -0.216629     0.0736965  0.208417  
H  2.92732  -0.766449  -1.7126    -0.142373    -0.126493  -0.111494  
H  4.99982   0.52111   -1.47333    0.047037    -0.212586  -0.0830156 
36
Energy=-233.337346952 Properties=species:S:1:pos:R:3:forces:R:3
C  5.27549  -3.37792    1.94311   -0.452891   0.258676  -0.272709  
N  4.86235  -2.08677    2.49139    0.0874672 -0.251744  -0.254178  
C  5.8667   -1.34811    3.18333    0.152247   0.246253   1.11835   
C  3.79252  -1.40564    1.95283   -0.243277  -0.203168  -0.510105  
C  3.40847  -1.65658    0.634395  -0.190947   0.763805  -0.156575  
C  2.30659  -1.03704    0.0672467  0.722299  -0.0919791  0.97188   
C  1.51199  -0.182466   0.827409   0.588582   0.208051   0.0245343 
C  0.353281  0.416875   0.193135  -0.766618   0.111518   0.813272  
C  0.237602  0.940734  -1.01996    1.21609   -1.12322   -0.38282   
C -0.970126  1.3773    -1.66449   -1.69263    1.19009   -0.493378  
C -2.02132   0.555822  -2.12392    0.755354   0.0110876  0.232253  
C -3.14153   1.05739   -2.75837    0.676094  -0.0108904  0.749324  
C -3.25513   2.42398   -2.95622    0.61126   -0.781778   0.515373  
N -4.4084    2.92021   -3.57441   -0.041121   1.32387   -0.787839  
O -5.39925   2.24027   -3.64658   -0.44287   -0.605015   0.123832  
O -4.32911   4.04644   -4.04229   -0.0992278  0.0807453  0.0479014 
C -2.22681   3.26413   -2.53853   -0.186139   0.128468  -0.0617015 
C -1.14078   2.76653   -1.85409    0.33586   -0.199009  -0.421737  
C  1.90869   0.0953945  2.15862   -0.218766  -0.278502  -0.861517  
C  3.02748  -0.490178   2.69354    0.203866  -0.531252   0.0535735 
H  6.3003   -3.58015    2.25971   -0.258265  -0.0736244 -0.0969532 
H  5.19223  -3.47064    0.832156   0.340436   0.233165   0.811776  
H  4.57745  -4.11324    2.35669    0.268729  -0.202493   0.00259856
H  6.16925  -1.86905    4.11544   -0.0237388  0.0715232 -0.393732  
H  6.75257  -1.1917     2.56731    0.166376   0.0778071 -0.0762541 
H  5.4748   -0.372001   3.50334    0.148509  -0.257017  -0.273122  
H  4.08726  -2.15867   -0.024016  -0.0563278 -0.465352  -0.111746  
H  2.13002  -1.25265   -0.956279  -0.458366   0.0716101 -0.606829  
H -0.517699  0.447763   0.840786  -0.140877   0.0800122  0.0077202 
H  1.11115   0.9375    -1.68309   -0.148039   0.14718    0.235042  
H -1.93565  -0.513395  -2.02079    0.0853152 -0.102495   0.136938  
H -3.91584   0.379963  -3.01774   -0.526231  -0.235125  -0.371617  
H -2.33841   4.3066    -2.77614    0.0908631  0.257986   0.161716  
H -0.353161  3.45003   -1.54143   -0.227779  -0.211483   0.00702508
H  1.34759   0.786968   2.75886   -0.215232   0.124028   0.0202052 
H  3.30791  -0.327768   3.72053   -0.0600095  0.238282   0.0994994 
36
Energy=-233.596798854 Properties=species:S:1:pos:R:3:forces:R:3
C  0.283555 -5.30853   1.49932   -0.431522   0.207262  -0.695474  
N  1.2956   -4.81431   0.566854  -0.446521  -0.598575   0.350504  
C  1.79692  -5.75964  -0.375385   1.13002   -0.181692  -0.593213  
C  1.40439  -3.4691    0.289201  -0.384586   0.103866   0.352286  
C  0.292958 -2.63985   0.449805   0.146472   0.781341  -0.665202  
C  0.36815  -1.27305   0.235733   0.441169  -1.1197     0.192468  
C  1.58416  -0.67885  -0.0925496  0.410888   0.281559  -0.529846  
C  1.70299   0.742307 -0.348304   1.07031   -0.720884   0.0371225 
C  0.763993  1.65961  -0.15789   -1.35071    0.460345   0.626043  
C  0.908496  3.08593  -0.221796   0.0760218  0.8599    -0.446556  
C  2.14962   3.74706  -0.337861  -0.145103  -0.136035   0.15893   
C  2.2651    5.12351  -0.369625  -0.26108   -1.00809   -0.19974   
C  1.12239   5.90286  -0.289236  -0.475005  -0.720006   0.104283  
N  1.21811   7.29895  -0.331795   1.30753    0.405694  -0.0688969 
O  0.248757  7.99469  -0.491843  -0.877623   0.132837   0.010174  
O  2.35443   7.7388   -0.237496   0.131166   0.36089    0.0632382 
C -0.118071  5.28689  -0.1492    -0.109138  -0.0858175 -0.143624  
C -0.233973  3.91531  -0.177929  -0.0387826 -0.128382   0.491124  
C  2.711    -1.5165   -0.280362  -0.731932   0.0688271  0.0527583 
C  2.61219  -2.87356  -0.109012  -0.0612114 -0.370892   0.319738  
H  0.712499 -5.36193   2.50158   -0.146974  -0.035643  -0.0163719 
H -0.148969 -6.29919   1.21429    0.640782   0.705478   0.119504  
H -0.548058 -4.59736   1.45839    0.0232883 -0.387137   0.597666  
H  2.89409  -5.88694  -0.266924  -0.343263  -0.150743   0.0348472 
H  1.31889  -6.73216  -0.255394   0.101186   0.153313   0.00734424
H  1.63996  -5.40681  -1.40478   -0.0954441 -0.109937   0.0618719 
H -0.681959 -3.07634   0.523126  -0.268849   0.0282531  0.34828   
H -0.543285 -0.738704  0.330758  -0.373759   0.562875  -0.0365814 
H  2.67671   1.08083  -0.689313   0.0125036 -0.17666    0.030473  
H -0.232426  1.33702   0.167567   0.324766   0.129715  -0.179885  
H  3.05544   3.16372  -0.357826   0.034926  -0.0545246 -0.0639184 
H  3.22815   5.54207  -0.521539   0.477      0.473486   0.0542236 
H -0.962362  5.9408   -0.0257592 -0.302839  -0.0419681 -0.0861848 
H -1.21853   3.46446  -0.0653664  0.251546   0.0832456 -0.0905534 
H  3.65353  -1.09871  -0.581148   0.123451   0.183353  -0.0067962 
H  3.47399  -3.51333  -0.196835   0.141318   0.0444388 -0.190037  
36
Energy=-233.239751705 Properties=species:S:1:pos:R:3:forces:R:3
C  0.759241  -5.6571    0.588428   0.469979   0.88587    -0.246292 
N  0.873858  -4.59408   1.5858    -0.378578  -0.781621   -0.210657 
C  1.52462   -4.94342   2.8055    -0.363104  -0.478653    0.957581 
C  0.839402  -3.26702   1.21669    0.0350684  0.235995   -0.512034 
C  1.19402   -2.90361  -0.0836617  0.404603   0.435703    0.277833 
C  1.12258   -1.58949  -0.516809  -0.355193  -0.801814    0.954103 
C  0.633696  -0.596412  0.328365   0.571259  -0.625187    0.282316 
C  0.63148    0.735158 -0.271555  -1.13867    0.634748    0.480265 
C  1.56981    1.6695   -0.194424   1.03277   -0.579733    0.288341 
C  1.54561    2.97913  -0.780811  -0.19796    1.40745    -0.483428 
C  0.645972   3.37846  -1.79181    0.346678  -0.403009    0.294639 
C  0.662985   4.64044  -2.35401    0.144941  -0.41951     0.631447 
C  1.59457    5.56709  -1.91457   -0.109624  -1.21892     0.816925 
N  1.60102    6.85869  -2.4541     0.279753   1.01151    -1.66983  
O  1.16096    7.78995  -1.83087   -0.0993492  0.129516    0.631117 
O  2.03267    6.95472  -3.59341   -0.042094  -0.0808417   0.186467 
C  2.51456    5.20184  -0.935808  -0.227831   0.309814   -0.0292513
C  2.45575    3.96369  -0.336614   0.240827  -0.584533   -0.287957 
C  0.29421   -0.953239  1.65657    0.331739   0.435027   -1.03423  
C  0.412278  -2.25028   2.08607   -0.161448  -0.628156   -0.258925 
H  0.329132  -6.5392    1.06622    0.0768369  0.130905   -0.125118 
H  1.71865   -5.92543   0.0812066 -0.35655    0.0461106   0.514602 
H  0.103978  -5.27009  -0.198887  -0.0902072 -0.298442    0.15995  
H  1.25755   -5.97455   3.11723    0.143178   0.446881   -0.306474 
H  2.60961   -4.87293   2.72465    0.244869  -0.0338946   0.0577696
H  1.18189   -4.2895    3.62018    0.224104  -0.0944896  -0.220203 
H  1.73592   -3.59691  -0.693616  -0.214427  -0.373928   -0.316655 
H  1.46546   -1.40814  -1.50414    0.105276   0.506806   -0.572237 
H -0.311705   1.00506  -0.736923  -0.0634771 -0.0385333  -0.136459 
H  2.52279    1.42351   0.289465  -0.384192   0.060044    0.042858 
H -0.0587111  2.6619   -2.18061   -0.0661757 -0.0582681   0.0333797
H -0.0868577  4.88248  -3.06456   -0.285095   0.294695   -0.548263 
H  3.25472    5.93847  -0.68047    0.168096   0.00241993  0.330154 
H  3.19028    3.70859   0.425402  -0.237258   0.0619761  -0.157379 
H -0.0402203 -0.205145  2.35076   -0.0770773  0.242725    0.0141461
H  0.106663  -2.54221   3.07658    0.0283359  0.22133     0.161491 
36
Energy=-232.657642256 Properties=species:S:1:pos:R:3:forces:R:3
C  0.240386  1.62347  -5.41967  -1.22935   -0.0538746   0.158237  
N -0.767124  0.712458 -4.83894   0.308916   0.95374    -1.22623   
C -1.59246  -0.118718 -5.64773  -1.46095   -0.0752728  -0.580024  
C -0.764004  0.498492 -3.48409   0.949212  -0.564228    1.46212   
C -1.69303   1.06119  -2.605    -0.343396  -0.556552   -2.18222   
C -1.71868   0.764234 -1.29641  -0.736811   0.608736    1.71555   
C -0.815586 -0.105301 -0.706561 -0.136176   0.163061   -0.254358  
C -0.935223 -0.441823  0.683183  0.233197   0.496669    0.521548  
C -1.50382   0.255847  1.68338  -0.706001   0.78906    -0.282251  
C -1.67222  -0.120213  3.0829    0.23367    0.451531   -1.69672   
C -1.72596  -1.43296   3.49589   0.478439  -0.275841    0.20594   
C -1.77189  -1.74295   4.82178  -0.683817  -0.00350182  0.786501  
C -1.91981  -0.704787  5.76752   0.104316  -0.853652   -0.639012  
N -1.94524  -1.10788   7.13949  -0.40496    0.326236    1.36543   
O -1.75048  -2.29381   7.42376  -0.121335   1.21167    -0.521994  
O -2.18536  -0.245189  8.00173   0.334945  -0.847031   -1.17178   
C -2.04327   0.623434  5.3173    0.433935  -0.768943    1.30424   
C -1.86737   0.89844   3.98973  -0.262079   1.36928     0.284242  
C  0.169904 -0.628185 -1.5655   -0.260091   0.309616    1.2813    
C  0.250969 -0.291783 -2.87558  -1.12724    1.26467    -0.306058  
H  1.02415   1.76618  -4.69637   0.59997   -0.287828   -0.00486582
H -0.320318  2.55252  -5.40281   0.25149    0.801272   -0.61917   
H  0.611553  1.43158  -6.45422  -0.38638   -0.347336    1.00443   
H -2.07151   0.273445 -6.61065   0.579732   0.388095    1.42985   
H -0.975449 -0.908236 -5.98662   0.55962   -1.46276    -0.574532  
H -2.40755  -0.555393 -5.02042   0.535494   0.415785   -0.453588  
H -2.52403   1.59794  -3.00371  -0.189718   0.579678   -0.377212  
H -2.47136   1.30887  -0.713108  0.30574   -0.509154    0.0615794 
H -0.360371 -1.26338   0.991715  0.554446  -1.34746     0.205175  
H -1.93541   1.2433    1.45922   0.145274  -0.447344   -0.0023943 
H -1.64515  -2.1993    2.77442   0.0197796 -0.682443   -0.58483   
H -1.84541  -2.78474   5.12855   0.258515   0.343337    0.118836  
H -2.17495   1.34554   6.10748  -0.0730867  0.337817   -0.213257  
H -1.88736   1.93385   3.61054  -0.026326  -0.576123    0.418179  
H  0.941998 -1.2164   -1.13364   0.449072  -0.553281    0.277855  
H  1.11361  -0.550298 -3.40728   0.811947  -0.597624   -0.910505  
36
Energy=-232.215549273 Properties=species:S:1:pos:R:3:forces:R:3
C -1.61395    3.21596    4.85336  -0.845596   1.14004    -0.71416  
N -1.81331    3.54418    3.42642   0.882453   0.111033    1.70383  
C -1.78373    4.87853    2.93001  -0.537011   1.27088     0.645448 
C -1.76665    2.50965    2.52698   1.19063   -1.58928    -1.03749  
C -2.89554    1.95897    1.91471   0.411192   2.05008     1.07906  
C -2.8122     1.0064     0.97294  -0.889376  -1.63185    -1.41893  
C -1.60515    0.476439   0.546616  0.869174   0.959988   -1.33476  
C -1.45635   -0.213741  -0.76095   0.942541  -1.33012     1.20794  
C -0.561178  -1.18997   -0.997749  0.799271   1.26142     0.620093 
C -0.518717  -2.12908   -2.11925  -0.500514   0.627771    0.583863 
C -0.208831  -1.84032   -3.42973   0.312795   0.131378    0.223605 
C -0.116531  -2.83409   -4.35713  -0.644026  -0.817297   -0.609984 
C -0.492185  -4.14751   -3.99952   0.283174   1.11785    -0.242602 
N -0.353819  -5.13756   -5.02232  -0.390516  -1.46809    -0.666429 
O  0.13534   -4.81733   -6.11014  -0.479382  -0.158775    1.34797  
O -0.753972  -6.28999   -4.78333   0.503183   1.5189     -0.0679599
C -0.978508  -4.39462   -2.70162   0.712787  -0.893083   -1.3261   
C -0.936395  -3.39471   -1.77026  -0.40534   -0.86522     0.911014 
C -0.461852   0.971628   1.20238  -0.613954  -1.2091     -0.389848 
C -0.529772   1.8871     2.19906  -1.71141    0.192414    0.51669  
H -1.68791    2.15174    4.99401   0.494674  -0.327407   -0.0810063
H -2.54525    3.60969    5.24762  -0.0819316  0.272276    1.01276  
H -0.755183   3.68289    5.3913   -0.375755  -0.400589   -0.722036 
H -1.02821    5.65903    3.29127  -0.684109  -1.38842     0.293125 
H -1.57899    4.80208    1.89506   0.0326568  0.0462143  -1.25903  
H -2.80439    5.31608    3.05401   0.521771   0.189751   -0.0129694
H -3.84246    2.42908    2.05603  -0.486181   0.128347    0.477833 
H -3.77622    0.632327   0.606726  0.532425   0.00110162 -0.296676 
H -2.12604   -0.0311751 -1.54758  -1.28214    0.290408   -0.443327 
H  0.300244  -1.29183   -0.320143 -0.628927  -0.366694    0.0451593
H  0.0401298 -0.847824  -3.68915   0.20152    0.866379   -0.251242 
H  0.0987551 -2.58379   -5.39436   0.182796  -0.288853    0.29811  
H -1.26205   -5.4202    -2.52572  -0.18497    0.023132    0.364621 
H -1.24319   -3.57015   -0.725579  0.142593  -0.0423001  -0.693087 
H  0.472713   0.518624   0.978767  0.668076  -0.0998456  -0.315121 
H  0.323549   2.0629     2.77753   1.05742    0.677556    0.551656 
36
Energy=-232.505452276 Properties=species:S:1:pos:R:3:forces:R:3
C -0.52337   -1.33349    5.66286  -0.03273   -0.124572   -1.8736    
N  0.392982  -0.885927   4.58892  -0.112991  -0.230525    2.68611   
C  1.79316   -0.782271   4.8265    0.824073   0.6504      1.13069   
C -0.0688465 -0.717548   3.30838  -0.908989  -0.651292   -1.697     
C -0.397789   0.523247   2.75635   1.48821   -0.558593    1.72786   
C -0.763485   0.667015   1.47306  -1.03075    1.22913    -1.57035   
C -0.865773  -0.402116   0.597794  0.27152   -0.314778    0.470002  
C -1.16513   -0.23568   -0.797037 -1.14247    0.385571   -0.198804  
C -2.07042    0.601374  -1.33577  -0.287063   0.519034    0.533706  
C -2.35411    0.830626  -2.74872   0.415142  -0.0926785   1.70453   
C -1.67024    0.209038  -3.76985  -0.182916  -0.389054   -0.206472  
C -2.03965    0.395458  -5.06791   0.106064   0.831943   -0.820399  
C -3.03259    1.35264   -5.37119   0.872258  -0.628361    0.307664  
N -3.37065    1.48117   -6.75491  -0.892034   0.76317    -1.29402   
O -2.50275    1.29084   -7.61264  -0.783912  -0.00457069  1.21742   
O -4.5362     1.80253   -7.04403   1.44016   -0.360142    0.64506   
C -3.5985     2.11078   -4.32857  -0.468227  -0.585155   -1.5866    
C -3.28754    1.80314   -3.03332  -0.894056   0.945769    0.406689  
C -0.604028  -1.66794    1.15596  -0.564466   0.67314    -0.957946  
C -0.294885  -1.84039    2.46392  -0.0465706  1.55707     0.905339  
H -0.190517  -2.32193    5.92745   0.17022   -0.358526    0.892829  
H -1.40559   -1.49595    5.05204  -0.787492   0.00886356  0.471798  
H -0.79015   -0.698007   6.54029   0.797546  -0.133696   -0.834973  
H  2.3842    -1.57373    5.4051   -1.46557    0.55473    -0.326304  
H  2.25393   -0.781916   3.87435   0.674007   0.212863   -1.07209   
H  1.98963    0.205108   5.31132   0.319417  -0.496785   -0.00735112
H -0.177836   1.40974    3.30716  -0.170161   0.352879    0.586537  
H -1.03586    1.68883    1.18133   0.192105  -0.46899    -0.351822  
H -0.760868  -0.93552   -1.46591   0.905524  -0.859563   -0.592296  
H -2.69163    1.21134   -0.662255  0.469624  -0.153777   -0.241117  
H -0.909008  -0.481448  -3.52886   0.652527  -0.575018    0.0909798 
H -1.46816   -0.0792383 -5.86346  -0.438102   0.0233671   0.0774306 
H -4.33054    2.83193   -4.656    -0.0664991  0.212316    0.361943  
H -3.76382    2.32821   -2.18849   0.213086  -0.189572   -0.67164   
H -0.771282  -2.52214    0.546872  0.0237846 -0.585609   -0.47562   
H -0.310477  -2.80835    2.85952   0.439736  -1.15898     0.561825  
36
Energy=-231.987927458 Properties=species:S:1:pos:R:3:forces:R:3
C -0.640933  3.36592   -4.76295   0.828969   -1.30751     1.2252   
N -0.636436  1.90447   -4.5143   -1.16291     0.508711   -1.01807  
C -0.230403  0.937671  -5.47808   0.395439   -0.751306   -0.618092 
C -0.922257  1.42965   -3.2596    0.190964   -0.0449534   2.23518  
C -2.17366   0.937301  -2.88      1.01649     0.292719   -1.93964  
C -2.39988   0.398223  -1.67192  -1.39581    -0.903417    1.65725  
C -1.42032   0.30517   -0.696524  1.173      -1.51494    -0.0886803
C -1.5      -0.648107   0.43813   0.241216    1.74271     0.60701  
C -1.00863  -0.389135   1.66366   0.666924    0.358162   -0.204376 
C -1.33247  -1.06391    2.91694   0.447784    0.739262   -1.32075  
C -2.04184  -2.24165    2.99732   0.269812   -0.25505    -0.0310498
C -2.23607  -2.85527    4.19812  -0.671738    0.132611    1.19377  
C -1.83734  -2.19588    5.38148  -0.33869    -0.0312487  -1.28578  
N -2.07209  -2.90762    6.59964   0.169754   -0.62582     2.23182  
O -3.22557  -3.03325    7.02258   1.32578     0.221824   -0.96038  
O -1.0857   -3.36147    7.20494  -1.27521     0.801818   -1.12395  
C -1.27309  -0.908926   5.29512  -0.0593528  -1.53691     1.14628  
C -0.98441  -0.386663   4.0651    0.57827     1.03008     0.48105  
C -0.171741  0.858789  -1.03847  -0.927846   -0.00834838  1.02002  
C  0.058433  1.46349   -2.22902  -1.57857     0.234956   -1.00456  
H  0.222134  3.55767   -5.37627   0.00923694  0.387941   -0.69897  
H -0.340161  3.66782   -3.76486  -0.223494    0.980332    0.197592 
H -1.54726   3.94058   -5.06826   0.395091   -1.06298    -0.0359796
H -0.755513 -0.0736319 -5.58776   0.301761    1.30447     0.945418 
H -0.407556  1.40643   -6.40963   0.0952196   0.375985   -1.36353  
H  0.865586  0.739373  -5.3883   -0.436854   -0.164635   -0.0230159
H -2.92786   0.811347  -3.62361  -0.426664    0.371143   -0.426992 
H -3.43689   0.0904345 -1.48951   0.496516   -0.222814    0.272684 
H -2.03105  -1.54939    0.35891  -1.09029    -0.648672   -0.595729 
H -0.265947  0.415568   1.77526  -0.715294   -0.0464728   0.0223402
H -2.36069  -2.70796    2.10558  -0.293842   -0.480546   -0.668627 
H -2.82569  -3.76897    4.24632   0.380335    0.104275    0.125353 
H -1.02039  -0.474231   6.24923   0.117896    0.434172   -0.156174 
H -0.478813  0.587764   3.9596   -0.338324   -0.59075     0.278356 
H  0.574916  0.900836  -0.283907  0.593048   -0.199141    0.398256 
H  0.931797  2.02699   -2.34473   1.24137     0.374343   -0.473223 
36
Energy=-231.717318265 Properties=species:S:1:pos:R:3:forces:R:3
C -1.64653   5.09353   2.97328   -2.45774      0.349366  -0.27287   
N -2.57787   4.09405   2.40205    1.58612      0.137846   1.06554   
C -3.99609   4.20135   2.34409   -1.06285     -0.278136   0.550379  
C -1.98436   3.06464   1.71686    1.10932     -1.08584   -1.53623   
C -1.81852   1.77779   2.23553   -1.50938      1.70405    0.588605  
C -1.31362   0.767841  1.51005    0.484016    -1.46377    0.275934  
C -0.896229  0.922035  0.197948  -1.61793     -0.428994   0.969721  
C -0.554365 -0.362818 -0.397081   0.633847    -0.523965  -0.970815  
C -1.09135  -1.59163  -0.507063  -0.525879     1.1528     1.5915    
C -0.57183  -2.73036  -1.26227   -0.314671     1.08039    0.180195  
C  0.72724  -3.18731  -1.24296   -0.204163     0.0501468  0.362468  
C  1.07919  -4.31008  -1.92977    0.124815    -0.686665  -1.36748   
C  0.136139 -4.91702  -2.78789    0.282775     1.01581    0.7936    
N  0.564095 -6.09834  -3.47124    0.742401    -1.65181   -1.43529   
O  0.188247 -7.20135  -3.06223    0.200312     1.61097   -0.291461  
O  1.33154  -5.9717   -4.44095   -1.15797      0.136905   1.55378   
C -1.13648  -4.33299  -2.93439    0.938359    -1.69749   -0.176087  
C -1.48577  -3.28156  -2.13346   -1.19236      0.0367334 -0.344781  
C -0.992879  2.22851  -0.317945   1.06586     -1.73607   -0.306381  
C -1.44082   3.274     0.418512  -0.300056    -0.575282   1.85234   
H -1.14084   4.69742   3.83653    0.66529     -0.372649  -0.00536683
H -2.41276   5.74565   3.38002    0.334979     0.979421   0.272745  
H -0.984002  5.67783   2.29171   -0.491989    -0.834608   0.240074  
H -4.61719   4.38634   3.28777    1.23743     -0.570018  -0.492435  
H -4.20064   5.05054   1.74749   -0.746557     1.09302   -1.01331   
H -4.4209    3.3032    1.83277    0.449289     0.62512    0.505414  
H -2.27216   1.53348   3.16942    0.000405819  0.161732   0.711527  
H -1.19789  -0.178657  2.05239   -0.0317537    0.132144  -0.597759  
H  0.418413 -0.272391 -0.779344   1.38705     -0.0340521 -1.29031   
H -2.00842  -1.81929   0.057488   0.0485952    0.240337  -0.629263  
H  1.42948  -2.70457  -0.619942   0.633433     0.389857   0.528043  
H  2.1169   -4.63867  -1.92817   -0.361995    -0.182151   0.105265  
H -1.7815   -4.85111  -3.62625   -0.360412     0.324023  -0.00658814
H -2.49702  -2.84306  -2.17046    0.599205    -0.377314  -0.119366  
H -0.588521  2.41115  -1.28322    0.102279     0.0824114 -0.785452  
H -1.3005    4.24298   0.0509779 -0.290067     1.19573   -0.505892  
36
Energy=-232.002237622 Properties=species:S:1:pos:R:3:forces:R:3
C -4.46506  -3.9447   -2.47587    -0.708138   -1.44483    1.78309   
N -4.35609  -3.60228  -1.03924     0.174293   -0.304185  -1.81851   
C -4.90024  -4.3626    0.0349973  -1.17512    -0.963671  -0.226449  
C -3.47381  -2.59465  -0.743124    2.15177     1.04511    0.295348  
C -3.85923  -1.28467  -0.446642   -1.10252    -2.18398    0.100142  
C -2.97993  -0.34131  -0.0749306   0.908883    2.36125    0.383121  
C -1.61904  -0.58154   0.0243932  -0.156679   -1.31259    0.200385  
C -0.634638  0.308028  0.607015    0.668155    1.8007    -1.34929   
C -0.10605   1.35067  -0.0592657   0.0672309   0.170351  -1.95604   
C  0.843627  2.39655   0.334099   -0.963383   -1.70325    0.89207   
C  1.5666    3.22076  -0.499426   -0.581091   -0.0496907 -0.16539   
C  2.26234   4.27915   0.00247822  1.13268     0.361733   0.887549  
C  2.36347   4.43601   1.40221    -0.366634   -0.703687  -0.981417  
N  3.09814   5.57265   1.86479     1.44803     1.54312    0.7719    
O  2.48551   6.53762   2.33242     0.442819   -1.46481   -0.549278  
O  4.3357    5.56026   1.74796    -1.91301    -0.270608  -0.00601622
C  1.76598   3.4808    2.24641     0.58082     1.77562    0.031526  
C  0.975656  2.50771   1.70095     0.00316655 -0.230532   1.34115   
C -1.20574  -1.87804  -0.337049    0.208703    1.2575     0.0374652 
C -2.06998  -2.82533  -0.774993   -1.7338      0.674086  -0.180403  
H -5.04373  -3.20658  -3.00325     0.287391    0.636349  -0.31749   
H -5.14405  -4.7807   -2.34216    -0.0823298  -0.638643  -0.840465  
H -3.55862  -4.28639  -3.02948    -0.443944    0.541607   0.661127  
H -4.67572  -5.47431   0.190552    0.0435143   1.06572   -0.952606  
H -4.53582  -3.91418   0.921002    0.213214    0.57511    1.01873   
H -6.0111   -4.24383   0.0133427   0.42051    -0.350759   0.172789  
H -4.8961   -1.06403  -0.328929   -0.599093    0.0422369 -0.335849  
H -3.41055   0.654631  0.0864811   0.533174   -0.211202   0.229425  
H -0.213715  0.130941  1.55151    -0.0266606  -0.65915    1.2215    
H -0.338214  1.46581  -1.12904    -0.40715    -0.15872    0.375489  
H  1.50596   3.07254  -1.54282    -0.0282382  -0.0893394 -0.93255   
H  2.85313   4.90114  -0.667545   -0.303952    0.0607666  0.272454  
H  1.91375   3.66907   3.29802    -0.186001   -0.388513   0.176519  
H  0.435384  1.78485   2.33485     0.483052    0.700115  -0.21142   
H -0.162074 -2.07302  -0.374058    0.716676   -0.16902    0.150794  
H -1.68357  -3.69159  -1.21541     0.293665   -1.31419   -0.179394  
36
Energy=-231.834764999 Properties=species:S:1:pos:R:3:forces:R:3
C -4.89287   2.06734     3.88601  -1.60423    -1.80206    0.16645  
N -4.3866    0.682899    3.72005   1.42791     1.80529    0.297372 
C -4.82719  -0.464907    4.4374    0.249567   -0.488649   1.21947  
C -3.50095   0.499135    2.68891   0.899966   -0.234044  -1.91302  
C -2.11542   0.428992    2.85596  -1.82411    -0.448757   1.35771  
C -1.2797    0.160896    1.84061   2.2324     -0.0877927 -1.28731  
C -1.71815  -0.0464627   0.542782 -1.32639    -0.350552   0.326431 
C -0.918481 -0.53786    -0.561482  1.50397     1.56302   -1.27114  
C -0.101192  0.252928   -1.2806   -0.00361624  1.7266     0.621831 
C  0.878883 -0.00896352 -2.33638  -1.45291    -0.880527   0.53346  
C  2.12527   0.572806   -2.40593  -0.0975528  -0.0699784  0.360216 
C  3.05672   0.116599   -3.28935   0.320426   -0.227371  -1.23259  
C  2.68446  -0.857279   -4.24176  -0.0584444   0.690619   0.883471 
N  3.71601  -1.30191    -5.12704   0.938306   -0.526767  -1.6562   
O  4.78071  -1.70976    -4.65245  -1.40987     0.647662  -0.187977 
O  3.51222  -1.23663    -6.3516   -0.0815824  -0.134294   1.73406  
C  1.35329  -1.31452    -4.27383   1.6491     -0.356932  -0.698682 
C  0.487564 -0.921566   -3.29142  -0.872463   -0.813225  -0.543548 
C -3.10551   0.0883683   0.344237  1.21686     0.166464  -0.379209 
C -3.95816   0.420404    1.34364   0.822242    0.397975   1.6557   
H -4.67964   2.41482     4.8818    0.585433    0.521542   0.276465 
H -5.93724   1.77377     3.91615  -1.04996     1.11549   -0.0439824
H -4.74698   2.84294     3.09731   0.431859   -1.22579    0.594313 
H -5.04226  -0.418712    5.56084   0.802613    0.607952  -1.17     
H -5.76219  -0.732164    4.02117  -1.40512    -0.827893  -0.499909 
H -4.11357  -1.30751     4.26613  -0.425929    0.751455   0.169    
H -1.71366   0.401972    3.84363   0.0859413   0.371768   0.576005 
H -0.214319  0.178021    2.10149  -0.24468    -0.28119   -0.48924  
H -1.00307  -1.52136    -0.916686 -0.182471   -1.40538    0.208131 
H -0.128445  1.33914    -1.10457   0.100917   -0.341028   0.613412 
H  2.37928   1.32177    -1.70675   0.256635    0.659182   0.6004   
H  4.02558   0.608787   -3.35178  -0.126128   -0.411695   0.0837888
H  1.15549  -2.03954    -5.04738  -0.440701   -0.0280019  0.0265101
H -0.54227  -1.31325    -3.24359   0.706753    0.149002  -0.193318 
H -3.47043   0.0393543  -0.652287 -0.263329   -0.208698  -0.666527 
H -4.93499   0.700892    1.09701  -1.36143    -0.0233999 -0.0715515
36
Energy=-232.035661753 Properties=species:S:1:pos:R:3:forces:R:3
C  0.965216  2.74792   -4.6552    -1.61392    0.643064   1.06378 
N  0.904677  3.11294   -3.21829    2.17831   -0.475368  -1.13403 
C  1.23782   4.40242   -2.71585    1.27722    0.650736   0.623285
C  0.419887  2.18401   -2.33314   -1.30856   -1.36678    0.770809
C  1.23026   1.35592   -1.55207    0.308557   1.92741   -1.02676 
C  0.729194  0.518112  -0.63106    0.128429  -1.76322    1.63604 
C -0.629824  0.389429  -0.394204  -0.718688   1.29098    0.884157
C -1.20029  -0.177893   0.848195  -0.900781  -1.2232    -1.23547 
C -2.25914  -1.00808    0.855353  -0.401556   1.01385   -0.676668
C -2.72946  -1.84849    1.95514    0.610909   0.602732  -0.774268
C -2.91305  -1.44496    3.25906   -0.19003    0.195149  -0.114912
C -3.43306  -2.29931    4.18418    0.144619  -1.00714    0.635635
C -3.63968  -3.65165    3.83405    0.152854   1.0707     0.187486
N -4.20295  -4.48465    4.85106   -0.203213  -1.44638    0.794577
O -4.9078   -3.97264    5.72639    0.857794  -0.265676  -1.13464 
O -3.94167  -5.69982    4.83002   -0.286307   1.547     -0.280956
C -3.27882  -4.09169    2.54633   -0.935046  -0.483569   1.33493 
C -2.878    -3.17514    1.61451   -0.0207707 -0.972271  -0.931481
C -1.46402   1.16665   -1.22028    0.183078  -1.29159    0.469347
C -0.980558  1.97089   -2.19779    1.87235   -0.200501  -0.343012
H  1.17522   3.65552   -5.1937     0.572654   0.094454  -0.31294 
H -0.104132  2.60258   -4.76998   -0.369933  -0.681247  -1.20434 
H  1.50644   1.8551    -5.04868    0.0358964  0.794744   0.964493
H  2.19105   4.94212   -3.04839   -0.641307  -1.29486    0.228681
H  0.466159  5.05059   -3.03726   -1.08218    1.22644   -0.147263
H  1.23557   4.38174   -1.59865    0.0927894 -0.060541  -0.836813
H  2.28442   1.5183    -1.54727    0.574094  -0.0505288 -0.405615
H  1.47288  -0.105005  -0.119159  -0.548029   0.15685    0.214084
H -0.762598 -0.0156191  1.78771    1.19074    0.149576   0.7528  
H -2.89762  -1.05682   -0.0399372  0.605363  -0.456483   0.175854
H -2.72506  -0.437868   3.51354    0.16529    0.868907   0.255876
H -3.54201  -1.97284    5.21683   -0.290961  -0.182912  -0.294049
H -3.45096  -5.14266    2.37605    0.188869  -0.0553808 -0.367573
H -2.65438  -3.47237    0.576281  -0.178433   0.0227023  0.690503
H -2.51344   1.02103   -1.14193   -0.707396   0.0981196  0.222824
H -1.6481    2.36166   -2.90162   -0.742706   0.924242  -0.684367
36
Energy=-232.422492088 Properties=species:S:1:pos:R:3:forces:R:3
C -7.00109    0.407061   0.240732   1.36464    -0.100542    0.496834  
N -6.04134   -0.659576   0.596584  -1.56693    -0.259339    1.22172   
C -6.45917   -1.97394    0.950989   0.0915427  -1.08801     0.119965  
C -4.69473   -0.472228   0.415025   1.64675     0.713958   -1.23736   
C -3.80292   -0.179872   1.45026   -2.15454    -1.08954    -0.0798587 
C -2.47809   -0.0885424  1.25601    2.34399     0.692751    0.521404  
C -1.88885   -0.254601   0.0131025 -0.996578   -0.675137   -0.528489  
C -0.468955  -0.346855  -0.242777   0.853231    1.79328     0.089186  
C  0.366215   0.706341  -0.181928  -0.476283    0.396665   -0.00833178
C  1.82051    0.700975  -0.309212  -1.54675     0.0230311   0.367736  
C  2.55108   -0.366043  -0.783033   0.096369    0.0073346  -0.38858   
C  3.8998    -0.266296  -0.94783    0.908486   -0.00346677  0.598643  
C  4.56725    0.888401  -0.483843  -0.483335   -0.789896   -0.140316  
N  5.98231    0.929245  -0.688082   1.29733    -0.00757725 -0.371785  
O  6.6259     1.91521   -0.31546   -0.924194   -0.886154   -0.204673  
O  6.51163   -0.032051  -1.27211   -0.785141    1.20443     0.8069    
C  3.82787    1.89751    0.162003   1.41389    -0.164511   -0.798645  
C  2.46388    1.81059    0.193674  -0.00101596  1.26941     0.547543  
C -2.77979   -0.482014  -1.05314    1.06767     0.434352    0.458111  
C -4.1243    -0.51506   -0.887953  -0.56753     0.418409    1.75477   
H -6.91551    0.546602  -0.822762  -0.68703     0.0501111  -0.711828  
H -6.49169    1.26325    0.671146  -0.43754     0.719851    0.20923   
H -8.05427    0.37741    0.607924   1.14       -0.593679   -0.269504  
H -6.17653   -2.44694    1.95443    0.359008    1.00515    -1.00073   
H -7.51436   -1.91637    0.997425  -1.26428    -0.245508   -0.0683068 
H -6.18276   -2.69964    0.147544  -0.0557168   0.138834    0.48276   
H -4.15105   -0.211338   2.45796   -0.420149    0.319155    0.453512  
H -1.8982     0.188616   2.14499    0.212983   -0.282609   -0.503416  
H -0.034278  -1.2325    -0.59955    0.0515499  -1.36722    -0.100475  
H -0.0598403  1.70956   -0.0282919  0.168517   -0.533351    0.299563  
H  2.04102   -1.23503   -1.09773   -0.326848   -0.766162   -0.294393  
H  4.4649    -1.12985   -1.29391   -0.0247911   0.438583   -0.130862  
H  4.4232     2.72993    0.502319  -0.270682    0.209851    0.227804  
H  1.84747    2.61502    0.628652   0.556782   -0.411358   -0.215283  
H -2.37842   -0.512029  -2.03631    0.30729    -0.18908    -0.65392   
H -4.73471   -0.485525  -1.73661   -0.890704   -0.382012   -0.948924  
36
Energy=-231.757992144 Properties=species:S:1:pos:R:3:forces:R:3
C -1.86565   -3.28447    4.87383  -0.124922   1.96084   -0.491855 
N -2.72066   -2.48541    3.9625   -0.388938  -1.57303   -0.201044 
C -4.06953   -2.11803    4.23472  -0.927531   0.35006    0.222297 
C -2.16573   -1.96054    2.82321   1.56966    1.12423   -1.13174  
C -2.28398   -2.54462    1.55934  -1.16196   -0.21781    1.80884  
C -1.80506   -1.96274    0.448793  0.570215  -0.348692  -1.95005  
C -1.13689   -0.749137   0.466122 -1.46118    1.66517   -0.954327 
C -1.11402   -0.0082771 -0.835998  1.4063     0.179296   1.26727  
C -0.83221    1.28196   -1.09348  -0.468762   1.79665    1.44103  
C -0.448844   1.98739   -2.32057  -0.871228  -2.08639    0.698237 
C -0.422504   3.34976   -2.52064   0.214687  -0.115891   0.492077 
C  0.144492   3.87658   -3.64187   0.0524764  0.0516928 -1.34718  
C  0.568481   3.00921   -4.6724   -0.503648   0.212422   1.1298   
N  1.1679     3.62642   -5.81491   0.537735   0.720017  -2.07274  
O  2.31957    4.06363   -5.72728  -1.49178   -0.646662   0.292285 
O  0.492476   3.72736   -6.85364   0.797635  -0.399589   1.65765  
C  0.371227   1.62261   -4.52911   0.909137   1.19427   -0.985066 
C -0.0865737  1.13201   -3.338     0.198495  -1.10822   -0.875336 
C -0.949046  -0.180237   1.74026   0.624883   0.0248815 -1.36997  
C -1.36946   -0.782475   2.87896  -0.551955  -1.74913   -0.387609 
H -2.31236   -3.20182    5.84925  -0.225434  -0.548245   0.376557 
H -1.03491   -2.5864     4.89303   1.03929   -0.503995   0.428129 
H -1.48711   -4.30693    4.63683  -0.912175   0.707296  -0.304184 
H -4.86489   -2.05774    3.41358   1.61329   -0.0190575  0.383161 
H -4.4279    -2.88832    4.86489  -0.754212  -0.705415   1.0038   
H -4.10032   -1.15686    4.80375  -0.142007  -0.252162  -0.370203 
H -2.93113   -3.38329    1.43498  -0.0869488 -0.686383   0.183105 
H -1.92755   -2.549     -0.470277  0.0327996  0.590082   0.0553883
H -1.18929   -0.619698  -1.68517  -0.107026  -1.11537   -0.77343  
H -0.950795   2.01955   -0.285108  0.349308  -0.481897   0.141619 
H -0.771442   3.98567   -1.75371  -0.320096   0.607892   0.642338 
H  0.128403   4.95375   -3.79769   0.295678  -0.291822   0.0342914
H  0.704574   1.04102   -5.37397  -0.158486  -0.417729   0.12378  
H -0.187416   0.0475519 -3.16468   0.232913   0.762639  -0.412985 
H -0.352933   0.696483   1.80837   0.226779   0.724244   0.0204943
H -1.02672   -0.415545   3.79633  -0.0130052  0.595823   1.22558  
36
Energy=-233.665815527 Properties=species:S:1:pos:R:3:forces:R:3
C  2.68174   3.60427  -2.06363   0.171695    0.321012    0.0572957
N  1.35422   3.32614  -2.54077   1.04397     0.651172   -0.0629627
C  0.838029  4.14238  -3.5827   -1.14118    -0.00228316 -0.483488 
C  0.524831  2.50038  -1.85389  -0.3459     -1.47855     0.439805 
C  0.941951  1.17527  -1.57199   0.045285   -0.0833586  -0.0220265
C  0.122359  0.288087 -0.898233  0.0894945   0.769601   -0.438519 
C -1.18139   0.662907 -0.545341  0.0964437  -0.393104    0.620891 
C -2.04243  -0.197375  0.246213  0.612166   -0.143357   -0.513799 
C -1.71445  -1.41125   0.738997 -0.00787621  0.16898    -0.297509 
C -2.55643  -2.2572    1.54224  -0.00187876 -0.0770674   0.203539 
C -3.93966  -2.09091   1.69145  -0.36715     0.244132   -0.102109 
C -4.71031  -2.92056   2.47927   0.326925   -0.736242   -0.0412488
C -4.06508  -3.99867   3.11655   0.632093    0.772743   -0.607927 
N -4.82068  -4.89937   3.9027    1.14296     0.322973   -0.274071 
O -5.98196  -4.62785   4.05004  -1.10811    -0.364008    0.454327 
O -4.2141   -5.84027   4.37366  -0.428509   -0.410387    0.30108  
C -2.67191  -4.17946   2.97583  -0.757865   -0.802907    0.83067  
C -1.94031  -3.32443   2.22142   0.0829285   0.447322   -0.536717 
C -1.59118   1.97004  -0.826268 -0.412495    0.0898121   0.389785 
C -0.76715   2.86571  -1.44569   0.605625    0.374862   -0.0577552
H  2.69833   4.6064   -1.59153   0.0597789  -0.221891   -0.0475666
H  3.46291   3.61354  -2.84274  -0.444584   -0.199444    0.0489616
H  2.92297   2.86447  -1.31171   0.237944   -0.0474719   0.118584 
H -0.241717  4.20552  -3.45128  -0.146025    0.183158   -0.0993002
H  1.20424   5.15848  -3.67824   0.427908    0.0226583   0.34819  
H  0.971715  3.62282  -4.52986   0.28067     0.0510188  -0.418408 
H  1.91905   0.827024 -1.92611  -0.362765    0.291698    0.268516 
H  0.490938 -0.688144 -0.659362  0.0607868  -0.232275   -0.0521933
H -3.00662   0.224443  0.415812 -0.526359    0.0838425   0.267895 
H -0.730063 -1.83054   0.528954 -0.236313    0.20011     0.152059 
H -4.43285  -1.30203   1.14176   0.0254314   0.0416774   0.039372 
H -5.80158  -2.85867   2.55378   0.599571    0.189884   -0.0130558
H -2.20799  -5.02012   3.50137  -0.220479    0.332952   -0.223694 
H -0.880496 -3.45727   2.09469   0.152105   -0.0966202   0.0893445
H -2.55413   2.31932  -0.453829  0.155615   -0.168613   -0.171161 
H -1.01472   3.91676  -1.50661  -0.341903   -0.102027   -0.166805 
36
Energy=-232.353930493 Properties=species:S:1:pos:R:3:forces:R:3
C -3.76508  -3.06163   3.92491   0.174798   0.501091  -0.0163265 
N -3.75265  -3.29809   2.5064    0.471459  -0.0234223 -0.466358  
C -4.0869   -4.57579   1.97438  -0.422583  -1.25792    1.55197   
C -3.1624   -2.42796   1.64847   0.180114   1.98866   -0.842155  
C -3.5997   -1.07994   1.61693  -0.327019  -0.216204  -0.0826349 
C -3.04772  -0.161948  0.742072 -0.139042  -0.947424   0.0973071 
C -2.08805  -0.570616 -0.194315  1.59837    1.25981    2.47568   
C -1.24756   0.581734 -0.712377 -0.220405  -1.1262    -1.15816   
C -0.141612  1.29302  -0.404395 -1.02775   -1.49118    0.579512  
C  0.584763  2.17281  -1.28268  -0.0324894  0.711516  -0.260625  
C  0.332387  2.31175  -2.65391  -0.345149  -0.181713  -0.073596  
C  1.02058   3.20099  -3.45297   0.56289    0.82768    0.392109  
C  1.98276   4.02343  -2.83445  -0.847582  -1.27815    0.802509  
N  2.68888   4.97028  -3.6124   -0.129563   0.516659   0.574194  
O  3.45124   4.53179  -4.43126   0.370227   0.132149  -0.681885  
O  2.47342   6.13635  -3.34994   0.305893   0.0327892 -0.288674  
C  2.24834   3.89528  -1.4537    0.781027   1.0989    -1.16003   
C  1.57713   2.98664  -0.705831 -0.687479  -0.730193   0.139879  
C -1.65973  -1.90139  -0.162457  0.772396   0.629391  -0.553149  
C -2.165    -2.79934   0.733831 -0.534299  -0.343994   0.727546  
H -3.10373  -2.2023    4.15199  -0.355906  -0.375781  -0.186997  
H -3.4203   -3.89655   4.55844  -0.136242  -0.0090167 -0.538522  
H -4.77994  -2.79556   4.18978  -0.359928   0.0250498  0.570346  
H -5.1169   -4.7636    2.27593  -0.467217  -0.210342  -0.101217  
H -4.02185  -4.80153   0.915836  0.329384   0.787802   0.00374179
H -3.49831  -5.30182   2.53237   0.266429  -0.729457  -0.147094  
H -4.41926  -0.759893  2.2706    0.500304  -0.207605  -0.122076  
H -3.36848   0.858575  0.781878 -0.0181568  0.324534  -0.0375176 
H -1.71729   0.677378 -1.66451   0.247451   0.981682  -1.19951   
H  0.303965  1.19534   0.585984 -0.15732   -0.141463  -0.148792  
H -0.456324  1.72422  -3.10164   0.0543644 -0.0676524  0.00921673
H  0.792519  3.38251  -4.50905   0.0887478 -0.366006   0.514461  
H  3.01541   4.5423   -1.01658  -0.337504  -0.23854   -0.1483    
H  1.75966   2.88684   0.349459  0.142033   0.0629441  0.129613  
H -0.830188 -2.21059  -0.798257 -0.191567   0.144462   0.065304  
H -1.71601  -3.77288   0.876402 -0.108683  -0.0828697 -0.419759  
36
Energy=-233.069663162 Properties=species:S:1:pos:R:3:forces:R:3
C  4.0427    1.91707   -1.16435    0.645933   0.0979261   0.243177 
N  3.40466   1.67987    0.102188   0.143522  -0.478834   -0.0445705
C  4.13612   1.73878    1.32125    1.29039    1.12395    -0.0605386
C  2.17142   1.11617    0.156256  -1.99396    0.131693   -0.369231 
C  1.0959    1.73227   -0.531541   0.0635253  0.0412413   0.0415222
C -0.18422   1.2108    -0.48525    0.490213  -0.197021    0.469888 
C -0.460927  0.0937334  0.314992   0.0423692 -0.476431   -0.220773 
C -1.74124  -0.592423   0.387842  -0.813567   1.29534    -0.660398 
C -2.88035  -0.0767027 -0.122417   0.98566    0.65218     0.93449  
C -4.21352  -0.628247  -0.0738011 -0.837933  -1.20159    -0.303642 
C -5.00062  -0.861572   1.06167    0.557259   0.304427    0.158515 
C -6.22871  -1.487      1.00266   -0.777283  -0.0924225  -1.02264  
C -6.7103   -1.85935   -0.267854   1.70554    0.566423    0.179358 
N -7.97602  -2.47746   -0.395917   0.171825  -0.441558    0.545835 
O -8.83026  -1.8221    -0.92958   -0.743144  -0.0284576  -0.429026 
O -8.08471  -3.58863    0.082116  -0.345317   0.141338   -0.152412 
C -5.92885  -1.63091   -1.42136   -1.66222   -0.693505    0.0916904
C -4.71138  -1.04492   -1.32215    0.538239   0.582992    0.488951 
C  0.601399 -0.511063   0.994054  -0.0800781 -0.469698   -0.0702448
C  1.87674  -0.0299644  0.910466   0.700682   0.265118   -0.400423 
H  5.10429   1.60766   -1.09566   -0.369734   0.0546884  -0.107985 
H  4.04547   2.97106   -1.49056   -0.184386  -0.167821    0.198963 
H  3.55209   1.30431   -1.90913   -0.064658   0.0112329  -0.279622 
H  3.89784   2.69038    1.79537   -0.117551   0.272967    0.432607 
H  4.03569   0.973105   2.0824    -0.309491  -0.361445   -0.390374 
H  5.18316   1.82583    1.03658    0.363169  -0.21754     0.266902 
H  1.26705   2.66394   -1.08299    0.0640245 -0.549274    0.11974  
H -0.960362  1.67505   -1.05798   -0.206249   0.145527   -0.109712 
H -1.72993  -1.55179    0.852419  -0.129019  -0.406497    0.252744 
H -2.86928   0.917831  -0.569308   0.188616  -0.229376   -0.0603829
H -4.65047  -0.508458   2.02105    0.129746  -0.0559032   0.0148348
H -6.89594  -1.61435    1.86223    0.565285   0.00360897 -0.294746 
H -6.33353  -1.9507    -2.3868     0.166209   0.147705    0.367264 
H -4.11071  -0.85289   -2.19349    0.0375523 -0.0784872  -0.162967 
H  0.432033 -1.44877    1.52321   -0.036775   0.295367   -0.0216016
H  2.72082  -0.590741   1.28832   -0.178397   0.0121319   0.354804 
36
Energy=-232.083220087 Properties=species:S:1:pos:R:3:forces:R:3
C -6.33874   1.27661   -1.9716    0.396416    0.294711   -0.483818 
N -5.90542   1.16041   -0.605461 -0.936722    0.76013    -0.0427335
C -6.66039   1.82041    0.401797 -0.600504   -0.394724    0.704165 
C -4.66622   0.704315  -0.292502  1.31036    -1.42883    -0.125282 
C -4.26282  -0.576464  -0.746665 -0.272028   -0.112897    0.281811 
C -3.02034  -1.09601   -0.431899 -0.497128    0.489783    0.404209 
C -2.15634  -0.390019   0.416554  1.99274     1.46983    -2.90913  
C -0.644842 -0.675423   0.196024 -0.834154    0.00908928  2.04543  
C  0.496048 -0.0339638 -0.136857 -2.37576     1.06762     0.658168 
C  1.8735   -0.31173    0.21896   0.833488   -1.5685     -0.343279 
C  2.44973  -0.303655   1.49612  -0.745781    0.0938146   0.0916328
C  3.74103  -0.726062   1.73484   0.683809   -0.537469   -0.745455 
C  4.4774   -1.22209    0.641004 -1.36712     0.777604   -0.217109 
N  5.79755  -1.69406    0.828186 -0.252239    0.48161     0.541545 
O  6.0475   -2.76829    0.351148  0.683429   -0.596946   -0.348423 
O  6.53218  -0.987384   1.48846   0.252934   -0.298562   -0.0430847
C  3.91053  -1.23669   -0.651998  1.61401    -0.46444     0.393192 
C  2.65078  -0.781715  -0.855662 -0.608776    0.418439    0.296161 
C -2.5574    0.872377   0.864827  0.823993    0.129043    0.0396377
C -3.76225   1.41163    0.514865 -0.915167    0.137736   -0.288314 
H -5.61704   1.90155   -2.53373  -0.219822   -0.179348   -0.0160855
H -7.33027   1.73835   -2.11648   0.420655   -0.332477    0.51152  
H -6.33364   0.279912  -2.39286  -0.16805    -0.17472    -0.44996  
H -6.43316   1.35503    1.36039   0.179539    0.0114769   0.171827 
H -6.55626   2.89104    0.538227  0.185599    0.441965   -0.334556 
H -7.7069    1.58254    0.219719 -0.274257    0.238286   -0.072584 
H -4.96002  -1.19031   -1.32848   0.34688     0.410865    0.130782 
H -2.73169  -2.04497   -0.834506  0.180671   -0.263931   -0.127557 
H -0.622686 -1.60893    0.710239  1.23029    -1.00796     0.240086 
H  0.445318  0.907031  -0.685388 -0.342933    0.0442966   0.0382113
H  1.85026   0.0139585  2.33723  -0.0856151   0.0522169  -0.0194862
H  4.18939  -0.800409   2.7317   -0.3348      0.279568   -0.469718 
H  4.52311  -1.61491   -1.4765   -0.250525    0.0957169   0.337274 
H  2.20136  -0.798791  -1.83272   0.0350881  -0.0336539  -0.170271 
H -1.85378   1.48854    1.42451  -0.0983704  -0.214843   -0.114105 
H -3.99942   2.44799    0.713457  0.00985093 -0.0944933   0.435297 
36
Energy=-232.343778957 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0344009  3.48576  -4.51472   -0.709017    0.922081   -0.193169 
N  0.131043   3.58066  -3.08276   -0.673362   -0.263858    0.203576 
C  0.951314   4.55278  -2.44256    1.62501     0.273186   -1.46144  
C -0.356605   2.58367  -2.30187   -1.5324     -1.07411     0.823038 
C -1.72595    2.23094  -2.40114    0.0286254   0.155396    0.223373 
C -2.27574    1.24001  -1.60833    0.428032   -0.479562    0.35731  
C -1.49793    0.611761 -0.62593    2.03891    -3.00523     0.321142 
C -1.50247   -0.828857  0.0165553 -2.57987     3.04219    -0.0445774
C -1.30338   -1.01821   1.33883   -0.0138152   0.262214   -0.360325 
C -1.85759   -2.07385   2.14566    0.657871   -0.595375   -0.0470738
C -2.78789   -3.01666   1.68861   -0.211105   -0.177972   -0.370754 
C -3.26453   -4.03978   2.48164    0.570171   -0.194542    0.516902 
C -2.74808   -4.14674   3.78802    0.31665     0.921201   -0.681641 
N -3.17691   -5.20307   4.62496    0.591526    1.024       0.0290957
O -4.0201    -5.92897   4.17097   -0.668685   -1.02875     0.163631 
O -2.6718    -5.25312   5.72832   -0.203423   -0.55089     0.291154 
C -1.81011   -3.20441   4.26302   -0.575355   -0.938906    0.844771 
C -1.3898    -2.19153   3.46747    0.0278529   0.386993   -0.561305 
C -0.147853   0.962871 -0.52868    0.544829    0.383677    0.0211447
C  0.411957   1.90448  -1.3441     0.273702    0.620321   -0.611878 
H -0.636736   4.2958   -4.86231    0.215706   -0.156766   -0.238607 
H -0.383806   2.54372  -4.90841    0.318283    0.283157    0.679864 
H  1.0195     3.65138  -4.93069    0.267089   -0.0696002  -0.353081 
H  1.2097     5.25737  -3.23243    0.0743925   0.405765    0.0314522
H  0.604809   5.13832  -1.5983    -0.727078   -0.483083    0.0711474
H  1.89224    4.07117  -2.18249    0.452893    0.138848    0.478955 
H -2.37831    2.77724  -3.09206    0.411308   -0.325257    0.214703 
H -3.30147    0.966765 -1.74676   -0.340156   -0.138795    0.0180346
H -2.07083   -1.52204  -0.560332  -0.215698   -0.46805    -0.235266 
H -0.696455  -0.307184  1.90009   -0.339492    0.058991   -0.16145  
H -3.12313   -2.96423   0.662649  -0.0620835   0.059584    0.0299071
H -3.93308   -4.83211   2.12735    0.223364    0.584174    0.0910047
H -1.44702   -3.31466   5.28972   -0.135801    0.00180744 -0.439389 
H -0.666052  -1.47401   3.81136    0.0949264   0.0507409   0.170197 
H  0.502269   0.403042  0.143565  -0.166847    0.277001   -0.197011 
H  1.48247    2.05149  -1.38997   -0.00695844  0.0994355   0.376565 
36
Energy=-232.899373815 Properties=species:S:1:pos:R:3:forces:R:3
C -6.59879   1.04657    1.50176   -0.0232824  -0.254708   0.352743 
N -6.05487   0.255938   0.430996  -0.319291    0.328169  -0.87141  
C -6.89278  -0.548298  -0.393055  -1.7702     -0.382749   1.10405  
C -4.71848   0.0520882  0.31239    1.87718     0.868425  -0.167388 
C -3.85234   1.16951    0.209669   0.0309598  -0.0419653 -0.0180769
C -2.48627   1.01307    0.0608489 -0.520786   -0.487103  -0.124086 
C -1.93454  -0.268794  -0.0703925  0.143438   -0.233671   0.11661  
C -0.511777 -0.555914  -0.151572   0.487344    1.4912    -0.0533333
C  0.429834  0.397629  -0.319002  -1.00798     0.217957   0.972527 
C  1.87466   0.316591  -0.241824   1.02871    -0.93597   -0.634113 
C  2.6541   -0.0513078  0.862883  -0.720069   -0.0871563  0.112096 
C  4.01919  -0.23397    0.785349   0.75335    -0.202275  -1.08735  
C  4.62682  -0.0805692 -0.476407  -1.87556     0.504      0.225361 
N  6.01794  -0.287928  -0.625514   0.298701    0.530275   0.345201 
O  6.35762  -1.41544   -0.864955   0.621553   -0.456992  -0.213367 
O  6.73074   0.681113  -0.45845    0.135206   -0.373815  -0.177568 
C  3.8548    0.289848  -1.59899    1.83961    -0.12657    0.133189 
C  2.521     0.494758  -1.4789    -0.730037    0.11129    0.555322 
C -2.79133  -1.36943    0.0293346  0.314881   -0.294694   0.207161 
C -4.13431  -1.22104    0.227608  -0.809942    0.291659   0.41443  
H -6.42352   0.529945   2.46602   -0.0628976   0.185015  -0.134732 
H -7.68396   1.23692    1.4426     0.54       -0.171743  -0.394076 
H -6.06198   1.98606    1.51098   -0.0781759   0.345472   0.237539 
H -7.84131  -0.0140367 -0.437419  -0.29001     0.0434893 -0.290039 
H -6.6306   -0.810947  -1.41187    0.793438    0.353707   0.163702 
H -7.11233  -1.45625    0.165819  -0.242278   -0.765596  -0.211647 
H -4.27113   2.18243    0.208961   0.166783   -0.490681   0.175986 
H -1.85888   1.8801     0.0370737  0.150283    0.222471  -0.0736152
H -0.244654 -1.58294   -0.0505415  0.265257   -0.438257   0.0600523
H  0.127645  1.43763   -0.445573  -0.226605   -0.20802   -0.124526 
H  2.1652   -0.233566   1.80918   -0.0807888   0.063513   0.0157376
H  4.63961  -0.593331   1.61373   -0.476192    0.346796  -0.253308 
H  4.36938   0.414458  -2.55701   -0.234899   -0.079363   0.351102 
H  1.91818   0.764576  -2.32785    0.00560039  0.0298234 -0.171027 
H -2.36939  -2.37415    0.0514798 -0.064608    0.246884  -0.162314 
H -4.76743  -2.0615     0.477594   0.0813059  -0.148822  -0.380832 
36
Energy=-231.771716333 Properties=species:S:1:pos:R:3:forces:R:3
C  2.02368   -1.41243   -4.58267    0.930259  -0.265807   -0.319127 
N  2.21319   -1.48605   -3.15907   -0.364675   0.0107228   0.19666  
C  3.13714   -2.3944    -2.57061    1.2969    -0.504342   -1.12626  
C  1.31277   -0.90831   -2.32419   -0.818967   1.70535     0.63059  
C  1.0389     0.47682   -2.44988    0.183898   0.0358634   0.260344 
C  0.149288   1.11655   -1.60601   -0.295376  -0.376381    0.320155 
C -0.446879   0.415223  -0.548882  -3.75369   -1.8798      0.356138 
C -1.90129    0.595887   0.0724617  2.90983    1.77828     0.464129 
C -2.35187    0.0978248  1.24414    1.49719   -1.54588     1.11617  
C -3.2727     0.544002   2.28652   -1.32302    1.23932    -1.777    
C -3.21185    0.552635   3.68633    0.78981   -0.521749   -0.264337 
C -4.18392    1.13641    4.47192   -0.464759   0.82916    -0.509278 
C -5.25091    1.78205    3.81658    0.87661   -0.821378   -0.61302  
N -6.26237    2.41295    4.57784    0.996419   0.0553124  -0.0561337
O -7.35237    2.4775     4.07609   -1.00357    0.28908     0.061599 
O -5.91221    2.86365    5.64989   -0.482328   0.0903242   0.327948 
C -5.32615    1.78193    2.40671   -1.28268    0.513781    0.870755 
C -4.37098    1.16856    1.6672     0.0484921  0.134528    0.280993 
C -0.173591  -0.950652  -0.425847   0.312837  -0.545392   -0.0304278
C  0.664555  -1.59795   -1.28808    0.475895  -0.297598   -0.526062 
H  2.84201   -1.97569   -5.07306   -0.415021   0.274342    0.174333 
H  2.04991   -0.393346  -5.00471   -0.0688061 -0.265728    0.429869 
H  1.08265   -1.88669   -4.8285    -0.378112  -0.0534789  -0.371869 
H  4.0532    -1.83753   -2.37607    0.406061   0.130589    0.332321 
H  2.90216   -2.94178   -1.6646    -0.602747   0.213397   -0.0813603
H  3.40323   -3.09929   -3.35626    0.104773  -0.535697    0.13602  
H  1.56865    1.06833   -3.20544   -0.341153  -0.36691     0.272553 
H -0.0698688  2.15249   -1.7633    -0.132218   0.351236   -0.010512 
H -2.28355    1.50958   -0.321732  -0.625438   0.612143   -0.0183922
H -1.96227   -0.851869   1.61187    0.854354   0.0754343  -0.158886 
H -2.35279    0.114725   4.17416    0.0510687 -0.130283   -0.0135559
H -4.1235     1.22274    5.56241    0.0443728 -0.279944   -0.579108 
H -6.18058    2.28078    1.9385     0.311811  -0.164       0.228749 
H -4.40837    1.17155    0.592254  -0.15652    0.0559196  -0.0576252
H -0.718123  -1.53969    0.312055   0.309293   0.166757   -0.293121 
H  0.740858  -2.67668   -1.30305    0.109206  -0.00717477  0.346752 
36
Energy=-232.871167625 Properties=species:S:1:pos:R:3:forces:R:3
C -4.1019      -4.98727   0.0529049  0.568168  -0.474199    0.659527 
N -4.21491     -3.74162   0.76326    0.428432   0.267803    0.133028 
C -5.3328      -3.44765   1.59504   -1.59318   -1.32522    -0.700077 
C -3.40237     -2.69969   0.453827   2.01034    0.913662   -0.0868385
C -1.99755     -2.86258   0.550319  -0.244732   0.0355873   0.0743701
C -1.12915     -1.82301   0.27113   -0.249505   0.833384   -0.0138239
C -1.63014     -0.55171  -0.0412976 -1.25937    0.851805   -1.22901  
C -1.0474       0.725408 -0.5586     2.20849   -1.40106     1.81763  
C -0.12592      1.32839   0.22319   -0.161641  -0.0764186  -0.35502  
C  0.770387     2.3809   -0.175921   0.0579062  0.576841    0.12573  
C  0.748156     3.00778  -1.42883   -0.218547   0.0299559  -0.333585 
C  1.61459      4.02569  -1.76941    0.19614    0.445744    0.656193 
C  2.5223       4.46559  -0.785882  -0.627436  -1.09736     0.136061 
N  3.41958      5.52019  -1.07458   -0.985959  -0.4142     -0.320221 
O  4.13015      5.8793   -0.174503   0.908138   0.684888    0.292363 
O  3.34918      5.98577  -2.1941     0.517812   0.421846   -0.0611804
C  2.55678      3.84393   0.481305   0.96027    0.973687   -0.403312 
C  1.71379      2.82331   0.76966   -0.616088  -0.427568   -0.109696 
C -3.01639     -0.393119 -0.133956  -0.433347  -0.221577   -0.299441 
C -3.8765      -1.42977   0.0907697 -0.514851  -0.862893    0.0116242
H -3.30672     -5.58467   0.540981  -0.249921  -0.148557   -0.238084 
H -3.82942     -4.91776  -1.01399   -0.253628   0.43308     0.426048 
H -5.0419      -5.51296   0.157481  -0.127207  -0.222871   -0.157441 
H -5.65968     -4.41391   1.97791   -0.162969  -0.111988    0.384033 
H -5.26726     -2.7773    2.44477    0.836408   0.185948   -0.294773 
H -6.14038     -3.12089   0.94238   -0.676631   0.458532    0.113589 
H -1.58426     -3.81926   0.889939  -0.248657   0.400615   -0.355222 
H -0.0736375   -1.99792   0.306297   0.369727   0.0484777   0.0239779
H -1.20283      1.035    -1.56674   -0.355677  -0.0652214  -0.288412 
H -0.00517746   1.00909   1.25876   -0.0170868 -0.147431   -0.345252 
H  0.000818402  2.70779  -2.1494     0.0585318 -0.0369554  -0.0254674
H  1.56952      4.58205  -2.71213    0.0161964 -0.494531    0.389473 
H  3.28865      4.20563   1.21045   -0.312116  -0.119812   -0.308859 
H  1.71989      2.34893   1.73498    0.107812  -0.00772949  0.159991 
H -3.42276      0.552477 -0.492703   0.114952  -0.188115    0.209938 
H -4.9287      -1.35632  -0.148371  -0.0507748  0.281854    0.312135 
36
Energy=-232.755407755 Properties=species:S:1:pos:R:3:forces:R:3
C  0.844367   5.18784  -0.881323  -0.31471     0.116587   1.02681   
N  1.59497    3.9724   -0.713061   0.235969    0.519462   0.08172   
C  2.99771    3.94571  -0.953858   0.214037    0.71155   -1.92862   
C  0.95989    2.7824   -0.564226  -1.20893    -1.35552    1.17723   
C  0.0565173  2.60787   0.514125   0.113966    0.0563468  0.0592478 
C -0.594825   1.40587   0.723227   0.695034    0.547126  -0.516075  
C -0.311845   0.300714 -0.0912289 -1.41652     0.815887   0.202664  
C -1.15261   -0.880329  0.068852  -0.0249425  -0.372578   0.272621  
C -2.40621   -1.02628   0.549574   1.57779     1.34512    0.61943   
C -3.14808   -2.24515   0.771076  -0.45389    -1.3408    -0.71245   
C -2.87233   -3.26165   1.69517    0.449108    0.572218   0.0558199 
C -3.59516   -4.4352    1.75141   -1.29048    -0.126381  -0.388748  
C -4.67803   -4.57716   0.861464   1.2805      1.48561   -0.0172477 
N -5.46191   -5.75363   0.904472  -0.691973    0.244052   0.199734  
O -5.09662   -6.67029   0.218671  -0.0855752  -0.678291  -0.124735  
O -6.44904   -5.70358   1.61023    0.0841134  -0.413325  -0.145475  
C -4.96845   -3.56167  -0.0754752 -0.894341   -1.68458    0.250941  
C -4.2155    -2.43649  -0.125508   0.595312    0.595923   0.513179  
C  0.58115    0.474915 -1.15314   -0.380639   -0.801693  -0.182146  
C  1.18786    1.67431  -1.39456   -0.0378725   0.832845   0.00302373
H  0.267081   5.36442   0.0476346  0.110075    0.21898   -0.34686   
H  0.115338   5.20342  -1.70934    0.391078   -0.34087    0.0316592 
H  1.55564    5.994    -1.00419   -0.085256    0.26883   -0.0487737 
H  3.19236    4.85528  -1.52123    0.524106    0.194356  -0.0809047 
H  3.7133     3.92253  -0.139552  -0.437613   -0.170504   0.665637  
H  3.21683    3.13511  -1.64655    0.379154   -0.227701   0.119774  
H -0.105391   3.42687   1.22436    0.0116691  -0.273879  -0.471576  
H -1.30759    1.32726   1.51803   -0.118042   -0.116495   0.244438  
H -0.590056  -1.72064  -0.268401  -0.133221   -1.00846   -0.214509  
H -2.9499    -0.153323  0.911893   0.123601    0.0769294 -0.284934  
H -2.08336   -3.11012   2.41786    0.129902    0.0238818 -0.0851916 
H -3.44917   -5.21163   2.51043    0.2007      0.452058  -0.407504  
H -5.80825   -3.71965  -0.759503   0.322813    0.091364   0.262525  
H -4.43292   -1.64899  -0.825136  -0.0711465   0.0191646 -0.165948  
H  0.723049  -0.334166 -1.86954    0.00274816  0.0766531  0.248754  
H  1.73726    1.85885  -2.3077     0.203474   -0.353867   0.086491  
36
Energy=-232.011237249 Properties=species:S:1:pos:R:3:forces:R:3
C -6.2192   -2.80501   0.824404  0.273536  -0.530869   -0.0822129
N -5.82661  -1.48933   0.397386 -1.65415   -0.908426    0.367728 
C -6.784    -0.720156 -0.317259  0.431973   1.00657    -1.2251   
C -4.53128  -1.08795   0.448397  1.28136    0.455218    0.940835 
C -3.84244  -1.12169   1.68684  -0.105851   0.29803    -0.0322324
C -2.53023  -0.698416  1.79509   0.293273   0.0885186  -0.585436 
C -1.87371  -0.149254  0.685047  2.47609   -1.32558    -2.72147  
C -0.346195 -0.202997  0.252897 -1.55008    2.24118     2.48022  
C  0.262708  0.692905 -0.553643 -1.05496   -0.274978   -1.62735  
C  1.64433   1.11981  -0.721799  0.739381  -1.06113     1.47419  
C  2.48051   1.22749  -1.84093  -0.714701  -0.00687115 -0.381241 
C  3.80817   1.59028  -1.7483    0.136709   0.776873    0.764041 
C  4.31106   1.90227  -0.469813 -1.22317   -0.606937   -0.185671 
N  5.66089   2.29902  -0.324308 -0.737592   0.254152   -0.567986 
O  6.15899   2.12573   0.755448  0.854759   0.0600326   0.602356 
O  6.16756   2.8153   -1.29989   0.582457  -0.00751855  0.0965824
C  3.48086   1.79853   0.667476  1.59977    0.366204    0.100832 
C  2.19027   1.40563   0.543156 -0.133449  -0.0463917  -0.267639 
C -2.55606  -0.115293 -0.535071 -0.485794   0.0330314  -0.382386 
C -3.83445  -0.579439 -0.658464 -0.801368  -0.311258    0.0353009
H -5.79707  -3.55817   0.130162 -0.0964582  0.0157408   0.218896 
H -7.30733  -2.98483   0.855639  0.505259   0.525108    0.0271359
H -5.79328  -2.96374   1.80638  -0.0675944 -0.405217    0.300314 
H -6.35383  -0.509885 -1.29596  -0.302332   0.170067   -0.542548 
H -7.76809  -1.14175  -0.489078  0.170658  -0.413191    0.393067 
H -6.88946   0.255323  0.154161 -0.264474   0.200057    0.266564 
H -4.36668  -1.45333   2.5905    0.271139   0.0454219  -0.481802 
H -2.02724  -0.785672  2.73601   0.224574  -0.00742752  0.292655 
H  0.197396 -0.724952  1.00683   0.660884  -0.407899    0.170661 
H -0.311394  1.19387  -1.33362  -0.499839   0.043303    0.261661 
H  2.06381   1.05297  -2.82258  -0.041732  -0.180329   -0.0370406
H  4.46255   1.75431  -2.61152  -0.422105  -0.311851    0.369798 
H  3.91624   2.03423   1.6437   -0.140185  -0.0610448  -0.403965 
H  1.54261   1.33461   1.39896   0.05438    0.0166379   0.147495 
H -2.02519   0.194438 -1.43519  -0.312223  -0.100431    0.299497 
H -4.29815  -0.715012 -1.6261    0.0518442  0.371203   -0.085755 
36
Energy=-233.563428704 Properties=species:S:1:pos:R:3:forces:R:3
C  5.66021   3.67412   0.303282  0.677352 -0.713302   0.594887  
N  5.49255   2.35654  -0.240108  1.34887   0.0489792 -0.00601454
C  6.63516   1.60648  -0.668759  0.3785    0.54052   -1.20108   
C  4.27979   1.79001  -0.345878 -2.09317  -1.11307   -0.00218568
C  3.44363   1.68162   0.786471 -0.164618  0.518194   0.0137311 
C  2.1991    1.06982   0.72724   1.23202   0.361179   0.634948  
C  1.77629   0.454438 -0.430023 -0.542018 -0.231187  -0.520034  
C  0.530542 -0.273538 -0.523298 -0.237324  0.0467737  0.500204  
C -0.334346 -0.563772  0.485292  1.4234    0.520441  -0.167164  
C -1.50468  -1.36624   0.437309 -0.394974 -0.247737   0.542076  
C -2.03802  -1.95202  -0.725757  0.607172  0.0179848  0.0563765 
C -3.18701  -2.70609  -0.652201  0.832231  0.770052  -1.06553   
C -3.85178  -2.85406   0.537635 -0.313394  0.219869   0.522582  
N -5.10106  -3.5228    0.488751 -0.334068 -0.546092   1.16921   
O -5.54824  -3.84484  -0.584149 -0.171148 -0.0409933 -0.779999  
O -5.66398  -3.78506   1.54362   0.222893  0.270268  -0.00284425
C -3.34004  -2.31923   1.7239    0.872459  0.11503   -0.378748  
C -2.14275  -1.59943   1.68032  -1.27058  -0.727868  -0.363287  
C  2.57539   0.595455 -1.57754  -0.504266 -0.161216  -0.260919  
C  3.79281   1.2265   -1.55684  -0.101636  0.288684   0.401545  
H  5.71843   4.35829  -0.508903  0.322627  0.906325  -0.7139    
H  6.56243   3.7759    0.951111 -0.590339 -0.209643  -0.395929  
H  4.77286   3.89241   0.851627 -0.469533  0.39887    0.602753  
H  6.29931   0.660337 -1.10208   0.154535  0.108216   0.238133  
H  7.2073    2.1486   -1.46546  -0.25281  -0.256257   0.436755  
H  7.31179   1.43644   0.16379   0.113435 -0.139429   0.165668  
H  3.80213   2.16686   1.7065   -0.362016 -0.419873  -0.370448  
H  1.60862   0.994028  1.61506  -0.140965  0.0961649  0.329726  
H  0.304462 -0.616629 -1.50833  -0.140954 -0.230671  -0.494412  
H -0.053028 -0.212136  1.4765   -0.199619 -0.0641391 -0.123679  
H -1.49063  -1.86484  -1.67392  -0.428383  0.0603709  0.520586  
H -3.58117  -3.07703  -1.57742  -0.280813 -0.370574  -0.0565067 
H -3.85035  -2.52286   2.64437  -0.131401  0.0692853  0.201328  
H -1.75325  -1.24123   2.62288   0.139592  0.154347  -0.26297   
H  2.12405   0.221945 -2.50092   0.508634  0.100796   0.131187  
H  4.30099   1.39784  -2.49301   0.290307 -0.140297   0.103961  
36
Energy=-232.417433876 Properties=species:S:1:pos:R:3:forces:R:3
C  6.2792    2.60347    -1.22285  -0.26962   -0.490039   0.0783943 
N  4.92068   2.71578    -1.67233   0.447753   0.38656   -0.0200648 
C  4.54234   3.72909    -2.61154  -0.522128   0.775352   0.557825  
C  3.9831    1.86667    -1.22189  -1.95475   -1.55852    0.629375  
C  4.16716   0.472401   -1.34538   0.39465    0.194063   0.460286  
C  3.20616  -0.437377   -0.926493  0.119976  -0.0474717 -0.650413  
C  1.98564  -0.00127453 -0.460823 -2.23842    1.58403    0.689839  
C  0.692383 -0.68739    -0.218111  0.666033  -1.55011    0.988188  
C -0.266181 -0.491891    0.726588  0.304738   2.91102    0.124361  
C -1.44252  -1.17944     1.22274   1.05486   -2.33237   -1.51987   
C -2.69197  -0.817703    1.7597    0.969188   0.881776  -0.704625  
C -3.57242  -1.79194     2.17187   0.352447   1.29125    0.28182   
C -3.22701  -3.11737     2.11301   0.454328  -0.417542   0.108798  
N -4.13399  -4.03925     2.69425  -0.123448  -1.29395   -0.545757  
O -4.99412  -3.6229      3.4302   -0.376177   0.470876   0.458667  
O -4.03691  -5.22249     2.39606   0.325748   0.280795  -0.00287125
C -2.01111  -3.52427     1.5552    0.0565923  0.659295  -0.419081  
C -1.12747  -2.55277     1.07678  -1.80314   -1.44756    0.86057   
C  1.80596   1.38176    -0.287105  0.169913   0.342731   0.352324  
C  2.75267   2.30194    -0.658272  0.496306  -0.227299   0.0851165 
H  6.87616   2.39598    -2.07825   1.02016   -0.401437  -0.694856  
H  6.44719   1.82294    -0.444    -0.443228   0.654091  -0.621508  
H  6.55267   3.5672     -0.859313  0.538084   0.735118   0.655819  
H  3.86606   3.28734    -3.3486    0.154994   0.116987  -0.0870095 
H  3.98581   4.56465    -2.11346   0.337542  -0.337747  -0.292593  
H  5.4175    4.15737    -3.0917    0.0219374 -0.108959  -0.0745189 
H  5.14249   0.140885   -1.73173  -0.640498  -0.035174   0.210977  
H  3.38133  -1.48368    -1.0576    0.132355  -0.465814  -0.0303714 
H  0.696004 -1.60457    -0.763895 -0.425135  -0.693177  -0.454822  
H -0.21866   0.448666    1.27283   0.408261   0.341763   0.00687804
H -2.98639   0.240255    1.77684   0.218836  -0.525969   0.103034  
H -4.48298  -1.45804     2.62835  -0.386332  -0.208183   0.0130884 
H -1.81294  -4.57331     1.4583    0.108956  -0.240099   0.0780047 
H -0.218767 -2.90602     0.609974 -0.1053     0.275631   0.201451  
H  0.88258   1.66463     0.225929  0.483187   0.352949  -0.478931  
H  2.59786   3.33651    -0.39418   0.0513273  0.127147  -0.347528  
36
Energy=-232.618699964 Properties=species:S:1:pos:R:3:forces:R:3
C  6.34438   2.35926    0.798456  -0.507012   -0.107082    0.047414 
N  5.97642   1.04306    0.359761   0.583232    0.274926   -0.111257 
C  6.97744   0.0576593  0.0787917  0.121925    0.0308062  -1.09363  
C  4.68352   0.712734   0.210659  -2.52176    -0.926949   -0.226329 
C  3.77955   0.873631   1.28307    0.281861    0.473256   -0.181172 
C  2.44395   0.509549   1.18153    0.341026   -0.0448813   0.276601 
C  1.9741   -0.118825   0.0496756  0.493346    0.0117513  -1.6434   
C  0.647015 -0.638553  -0.25822   -2.27216     0.977517    1.41009  
C -0.497419  0.0938036 -0.199514   2.50924     0.434477    1.31831  
C -1.88693  -0.235152  -0.0946204 -1.33393    -1.02663    -1.46371  
C -2.51012  -0.943066   0.949795   1.01659     0.687066   -0.111306 
C -3.81871  -1.34958    0.821196   0.664925   -0.139592    0.663733 
C -4.51287  -1.11708   -0.337952   0.337438    0.258995   -0.449861 
N -5.80628  -1.69227   -0.420493  -1.10428    -0.579424   -1.30092  
O -6.65531  -1.36299    0.370402   0.0469301   0.215732    0.655073 
O -6.02312  -2.48171   -1.33053    0.444901    0.336862    0.218231 
C -3.94549  -0.387698  -1.38734    0.386604    0.12867     0.679435 
C -2.63705   0.0849388 -1.25284   -1.19786    -0.593902    0.472842 
C  2.84913  -0.242149  -1.04319   -0.160139   -0.0930779  -0.11258  
C  4.16419   0.142335  -0.983512   0.0993225   0.419863    0.406881 
H  6.77196   2.2592     1.76711    0.426683    0.358669    1.20676  
H  5.50312   3.09099    0.828323   0.539423   -0.819295   -0.19052  
H  7.11069   2.68907    0.135343   0.580691    0.733883   -0.583681 
H  6.5926   -0.924702   0.366212   0.186626    0.091605    0.0698168
H  7.21383   0.0111356 -1.01571    0.0127045   0.0176684   0.509435 
H  7.90013   0.284944   0.604966  -0.0203122  -0.038917    0.139063 
H  4.17417   1.36499    2.18489   -0.406611   -0.356609   -0.398502 
H  1.80073   0.632166   2.02644   -0.291198    0.119078    0.333375 
H  0.574622 -1.69395   -0.399676   0.00487743 -0.529063   -0.216371 
H -0.376507  1.16291   -0.0331518  0.310144    0.143739   -0.108982 
H -1.96948  -1.10126    1.89263   -0.184697   -0.093986   -0.626808 
H -4.2227   -1.93708    1.6216    -0.424219   -0.0471813   0.153793 
H -4.54839  -0.16238   -2.2446    -0.0147701  -0.00765108 -0.274839 
H -2.24814   0.684419  -2.0639     0.269867   -0.139924    0.20612  
H  2.38595  -0.606839  -1.96423    0.517939    0.00765977  0.18338  
H  4.74853   0.124333  -1.89029    0.26265    -0.178065    0.143512 
36
Energy=-232.485384832 Properties=species:S:1:pos:R:3:forces:R:3
C  4.66197    -4.36783  -1.86028  -0.340616  -0.18537    0.374557  
N  4.03244    -3.88034  -0.666021  0.377906  -1.30845    0.15772   
C  4.31316    -4.47149   0.608205 -0.37932   -1.35594   -0.112177  
C  3.15982    -2.861    -0.715261 -1.68773    2.20871    0.0104093 
C  3.53611    -1.62924  -1.29344  -0.0412789 -0.586265  -0.489843  
C  2.67668    -0.539885 -1.33051   0.704028  -0.359987   0.221436  
C  1.44877    -0.595923 -0.709377  0.443206  -0.50431    1.80027   
C  0.663517    0.612307 -0.439889 -1.07399    1.45768    0.356062  
C  0.527821    1.49758   0.583535  2.94375   -1.95292   -1.05369   
C -0.244564    2.70122   0.741745 -2.26358   -0.130757  -0.563382  
C  0.028698    4.06807   0.548431  0.736565  -1.24537   -0.373082  
C -0.96965     5.00037   0.716719  1.23209   -0.0369267  0.0864549 
C -2.22249     4.61849   1.12179  -0.207829  -0.413997   0.301739  
N -3.13916     5.66228   1.40564  -1.49097   -0.214516   0.316726  
O -2.93677     6.76139   0.952017  0.425636   0.48642   -0.229782  
O -4.12938     5.39683   2.07452   0.396295  -0.216538  -0.0943182 
C -2.54817     3.26936   1.29189   0.624151  -0.0489659 -0.288291  
C -1.5639      2.30245   1.06874  -0.888404   1.61891    0.250839  
C  1.0411     -1.829    -0.172201 -0.577764   0.561126  -0.0715539 
C  1.85547    -2.93229  -0.154281  0.377616   0.0674048 -0.713166  
H  5.00931    -3.52666  -2.41067   0.264861   0.523031  -0.838698  
H  4.00558    -4.99869  -2.50465   0.228047   0.30484    0.471624  
H  5.51358    -4.91819  -1.53228   0.657415  -0.670804  -0.0839377 
H  3.49578    -4.24516   1.29844   0.313985   0.0521945 -0.00539332
H  4.38246    -5.58765   0.534914 -0.0555915  0.673034   0.0217557 
H  5.26153    -4.10787   0.993218  0.201284   0.130313   0.251241  
H  4.5255     -1.59712  -1.77355  -0.588345   0.275984   0.273545  
H  3.01208     0.378932 -1.76168   0.147069   0.365872  -0.174723  
H  0.0445183   0.72517  -1.30199  -0.715493   0.806304  -0.584226  
H  1.16453     1.33161   1.45091   0.193063  -0.14035    0.0378754 
H  1.02075     4.37502   0.19086  -0.480404  -0.186553   0.332588  
H -0.690401    6.03036   0.616095 -0.261503   0.35049   -0.112574  
H -3.55931     3.009     1.5347   -0.195223  -0.0884423  0.149414  
H -1.8641      1.2684    1.16396   0.336615   0.0630532 -0.0281908 
H  0.00324921 -1.8605    0.170914  0.426749  -0.244721   0.192767  
H  1.44097    -3.87416   0.169889  0.217707  -0.0541883  0.210007  
36
Energy=-232.538539391 Properties=species:S:1:pos:R:3:forces:R:3
C  2.43025   -2.66807    -4.88651    0.614775   -0.415756  -0.0762002 
N  2.88466   -2.87752    -3.54142    0.617095   -1.48917   -0.755572  
C  3.89666   -3.85637    -3.27589    0.683803    0.134011   0.268192  
C  2.36558   -2.19246    -2.50982   -0.805117    1.28545    1.94257   
C  2.36037   -0.780759   -2.5235    -0.353762   -0.106825  -0.425179  
C  1.86736   -0.0356841  -1.46119    0.5979     -0.121158  -0.766159  
C  1.45209   -0.656595   -0.304156  -0.591796   -0.60665    0.582372  
C  0.960527  -0.00628098  0.894082  -0.343732    1.82755    0.174233  
C  0.3966     1.23064     0.933398  -0.482894    1.15332   -2.70141   
C -0.132492   2.17486     1.90185    1.00297    -2.21259    2.16866   
C -0.736909   3.44516     1.86541    0.145449   -1.15675   -1.2348    
C -1.01205    4.11068     3.03826    0.287369    0.306606  -0.918759  
C -0.657463   3.57204     4.24809    0.484239   -0.70198    0.0119509 
N -0.843966   4.3801      5.39822   -1.05621     0.258165   1.42958   
O -0.153967   5.36024     5.53244    0.468392    0.293089  -0.298575  
O -1.73073    4.08443     6.18855    0.419212   -0.314601  -0.471001  
C -0.0870128  2.29832     4.33387   -0.437325   -0.126906  -0.653142  
C  0.146702   1.58106     3.15726   -0.661738    1.59311    1.87573   
C  1.40623   -2.06124    -0.293668  -0.127953    0.0266824  0.395915  
C  1.85276   -2.82268    -1.34323   -0.0413366   0.349908  -0.409101  
H  1.38539   -2.47161    -4.85847   -0.997786    0.0201356 -0.150631  
H  2.63732   -3.5258     -5.56877   -0.0757713   0.58695    0.703561  
H  2.91985   -1.78514    -5.22774    0.432129    0.727506  -1.03245   
H  4.38775   -4.12386    -4.21559   -0.133666   -0.110755   0.206147  
H  4.68509   -3.43259    -2.60154   -0.5412     -0.229612  -0.402364  
H  3.48348   -4.73418    -2.78741    0.0590058  -0.38773   -0.00380907
H  2.70793   -0.300069   -3.45008   -0.182842   -0.0646454  0.660511  
H  1.90145    1.03168    -1.50808   -0.00312182  0.40468   -0.0615629 
H  1.12594   -0.524666    1.81225   -0.0238809  -0.537191   0.272269  
H  0.266035   1.73059    -0.0248712  0.215394   -0.415292  -0.658278  
H -1.05362    3.86491     0.901168   0.307673   -0.150499   0.474393  
H -1.41653    5.09933     2.94899   -0.243773    0.235642   0.242667  
H  0.104549   1.88266     5.30324    0.163179   -0.110605   0.203311  
H  0.544954   0.581933    3.26485   -0.0461571   0.327697  -0.159213  
H  0.927708  -2.49912     0.586745   0.33945    -0.206051  -0.377212  
H  1.68502   -3.8881     -1.31565    0.312032   -0.0657385 -0.0566467 
36
Energy=-233.165311247 Properties=species:S:1:pos:R:3:forces:R:3
C  6.59464   1.48224   -1.45115   -0.115263   0.655619   1.04476  
N  6.02004   0.728619  -0.373501   1.02115   -0.0187848  0.315389 
C  6.81911   0.333142   0.747981   0.723821   0.591546   0.0942205
C  4.72591   0.370763  -0.384009  -2.49531   -0.47475    0.22012  
C  3.71926   1.34559   -0.555683   0.205789   0.0736887 -0.514697 
C  2.36957   1.02215   -0.535306   1.07643    0.748522   0.290386 
C  1.96186  -0.261061  -0.245725  -0.26397   -0.275686  -0.0906625
C  0.565749 -0.611895  -0.107263  -0.859373   0.372692   0.216073 
C -0.502198  0.216255   0.0449822  2.21929    0.35483    0.523619 
C -1.86274  -0.0606341  0.36295   -1.1738    -0.274782  -0.599764 
C -2.30158  -1.1062     1.19633    0.823438   0.494319  -0.120476 
C -3.64767  -1.35672    1.33589    0.684843  -0.594011   0.189456 
C -4.57147  -0.629579   0.630617   0.371695   0.666971  -0.603072 
N -5.92716  -1.03565    0.719625  -1.61146    0.020502   0.946887 
O -6.34737  -1.82646   -0.0883525  0.184491  -0.188255  -0.543356 
O -6.60828  -0.612764   1.64463    0.645698   0.0743036 -0.367444 
C -4.18321   0.440344  -0.181577   0.675279  -0.178789   0.582696 
C -2.82429   0.74848   -0.290759  -0.98846   -0.610293   0.508143 
C  2.95142  -1.25115   -0.120344  -0.630695  -0.335744  -0.171457 
C  4.29193  -0.966406  -0.172474  -0.043196   0.483927  -0.309534 
H  7.40354   0.915848  -1.84612    1.00902   -0.326578  -0.411526 
H  6.95231   2.49379   -1.14637   -0.199872  -0.510997  -0.1296   
H  5.84729   1.55601   -2.20728   -0.467205   0.330864  -0.585478 
H  7.76488  -0.0860733  0.393675   0.0613632 -0.172836   0.163952 
H  7.07034   1.22244    1.38202   -0.137693  -0.429622  -0.329433 
H  6.28719  -0.377303   1.37424    0.0418103 -0.0200635 -0.119    
H  4.06178   2.36831   -0.772814  -0.374577  -0.490753   0.160168 
H  1.64228   1.79699   -0.650606  -0.181979   0.303334  -0.151271 
H  0.399041 -1.66582   -0.13096   -0.280685  -0.616189   0.101934 
H -0.282887  1.2819     0.0847369 -0.012574  -0.0147142 -0.29307  
H -1.56761  -1.66836    1.78921   -0.381345   0.225942  -0.484902 
H -3.92188  -2.20254    1.93456   -0.372188  -0.0963798  0.254331 
H -4.94219   1.03106   -0.655023  -0.0641169  0.12996   -0.234127 
H -2.56514   1.61036   -0.889466   0.277237  -0.211785   0.0430672
H  2.57163  -2.27375   -0.0436613  0.456435   0.203441   0.145164 
H  4.99339  -1.78609   -0.181915   0.175982   0.110551   0.25851  
36
Energy=-232.487089278 Properties=species:S:1:pos:R:3:forces:R:3
C -0.813603 -3.37571   4.34078    0.0468464  -0.849734   -0.781458   
N  0.360542 -3.27742   3.52152   -0.080427   -0.965893    1.00696    
C  1.4818   -4.14201   3.73926    0.00469875 -0.478697    1.20749    
C  0.439906 -2.38489   2.5215     0.22667     1.49738    -2.10953    
C -0.554559 -2.34767   1.52012   -0.239909    0.228954    0.565057   
C -0.489768 -1.46586   0.450118   0.0157496  -0.547979   -0.18176    
C  0.610545 -0.656     0.276476   2.61195     1.01815     0.227304   
C  1.10015   0.135154 -0.880747  -1.37234     0.84684    -0.263999   
C  1.86972   1.25335  -0.963827   0.0298232  -2.77948     1.63008    
C  2.13184   2.12276  -2.07089   -1.00418     1.12948    -1.10095    
C  2.86799   1.92551  -3.25388   -0.585282   -0.876022    1.01848    
C  2.88933   2.90288  -4.22264    0.781677   -0.581283    0.285886   
C  2.24021   4.09472  -4.02848   -0.294576   -0.082151    0.698873   
N  2.42331   5.08309  -5.02873    0.631718    1.63706    -0.448295   
O  1.5172    5.35128  -5.77829   -0.547739   -0.236069   -0.106844   
O  3.49837   5.66773  -5.05773   -0.301249   -0.646255    0.208238   
C  1.46852   4.3205   -2.88451    0.142803   -0.737286   -0.193894   
C  1.38615   3.31702  -1.9151     0.663878    0.733644   -1.20009    
C  1.58482  -0.647093  1.28937   -0.0407583   0.150942    0.454992   
C  1.528    -1.48154   2.37621   -0.557233   -0.0436023   0.161618   
H -0.501715 -3.3324    5.35664    0.109355   -0.162888    1.06947    
H -1.40448  -4.30506   4.16412    0.257628    0.449117    0.0766893  
H -1.4011   -2.50909   4.14196   -0.690288    0.469084   -0.149007   
H  2.33457  -3.55538   4.09196    0.236534   -0.193203   -0.094243   
H  1.25465  -4.90151   4.53143    0.0383024   0.649993   -0.624699   
H  1.72799  -4.68048   2.8286     0.189311   -0.0308513  -0.143892   
H -1.42032  -3.01052   1.66677    0.418721    0.430468   -0.29664    
H -1.25634  -1.48683  -0.294565  -0.379668   -0.00621584 -0.301268   
H  0.525274 -0.156949 -1.73122   -0.119533    0.0659021  -0.986647   
H  2.42233   1.52493  -0.0659676 -0.175363    0.302465    0.000223127
H  3.36074   0.959607 -3.42845   -0.179103    0.564828    0.18615    
H  3.51463   2.72451  -5.07481   -0.00973347  0.139596   -0.414773   
H  0.91536   5.23548  -2.80722   -0.0995593   0.202562    0.145063   
H  0.743398  3.50808  -1.06727    0.211788   -0.272433    0.0450477  
H  2.35614   0.120154  1.17873   -0.0530753  -0.686281    0.399988   
H  2.24591  -1.3445    3.16984    0.112561   -0.340136    0.0103736  
36
Energy=-232.660095895 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73488  -0.448073  -1.37373    0.413486  -0.59788     0.273974 
N  5.72525  -1.43632   -1.12154    1.40713   -1.13576    -1.05218  
C  6.09143  -2.82082   -1.08485   -0.739624  -0.685504   -0.447556 
C  4.4414   -1.09579   -0.924781  -2.33238    0.502429    0.552845 
C  4.09762  -0.166428   0.0808121  0.300734   0.307396   -0.359496 
C  2.77988   0.183865   0.340663   0.889337  -0.16207     0.261672 
C  1.74599  -0.445254  -0.316606  -0.457991  -0.333287   -0.715974 
C  0.329439 -0.214953  -0.114851  -0.80091    1.43697     1.21347  
C -0.210577  0.931365   0.378969   2.01606    1.45698    -1.01261  
C -1.53979   1.43084    0.660588  -1.03633   -2.52094     0.410795 
C -2.26315   2.60828    0.394685   1.39671   -0.529555   -0.572553 
C -3.5607    2.73376    0.836062   0.841624   0.735171   -0.0415129
C -4.14582   1.74163    1.57961    0.41202   -0.627903    0.345374 
N -5.43002   2.00859    2.11815   -1.61163   -0.562401   -0.163914 
O -5.57193   2.98183    2.81634    0.336322   0.519877    0.238473 
O -6.35957   1.27081    1.81814    0.653664  -0.0820373   0.0759582
C -3.4773    0.541027   1.83802    0.280553   0.234336   -0.661549 
C -2.17949   0.370304   1.34807   -2.05161    0.649599    0.523116 
C  2.07334  -1.33645   -1.35288   -0.407925  -0.0404682  -0.0496605
C  3.36769  -1.67344   -1.65593    0.244416   0.481935    0.190885 
H  6.35443   0.241904  -2.0881    -0.141842   0.678765   -0.818666 
H  7.69938  -0.876015  -1.73519   -0.871396   0.16884     0.348381 
H  6.87232   0.0747153 -0.455299   0.783552   0.719534    0.731189 
H  6.13578  -3.14      -0.0399036  0.22747   -0.25212     0.0430575
H  5.32232  -3.45929   -1.5916     0.537943   0.438505    0.336703 
H  7.04048  -2.98977   -1.58549    0.0531516  0.00154715  0.0878451
H  4.9349    0.317134   0.605759  -0.65688   -0.200375   -0.11844  
H  2.56609   0.877906   1.12503   -0.0384891  0.298659    0.287569 
H -0.314321 -1.04378   -0.309107  -0.319634  -0.343757   -0.426397 
H  0.486081  1.74307    0.581657   0.475821  -0.0188806  -0.246839 
H -1.81067   3.39059   -0.229416  -0.177144  -0.371325    0.429284 
H -4.04238   3.67468    0.658177  -0.411664   0.10847    -0.0423651
H -3.99845  -0.238638   2.35732   -0.0376301 -0.178556    0.207566 
H -1.71172  -0.587673   1.52671    0.149746   0.303926   -0.0453862
H  1.22212  -1.69005   -1.9413     0.505285  -0.189043    0.0703801
H  3.55255  -2.27375   -2.53312    0.168057  -0.211077    0.146561 
36
Energy=-232.199208924 Properties=species:S:1:pos:R:3:forces:R:3
C -2.31649    2.52564   3.91789   0.566084   0.731124   0.416423 
N -1.3711     3.00082   2.94843  -0.317923   1.35049    0.795217 
C -1.22738    4.40968   2.73122   0.622955   0.294737  -0.255175 
C -0.618933   2.15428   2.22694   1.57252   -1.60196   -1.26201  
C  0.180441   1.18579   2.87203  -0.56375   -0.102639  -0.0030007
C  1.00005    0.317285  2.16447   0.373639   0.39453    0.311757 
C  1.13558    0.439037  0.799361 -0.591392   0.763481  -2.16256  
C  2.05642   -0.154268 -0.194992  0.272822  -2.23098    0.303925 
C  1.76074   -0.901317 -1.29227  -2.55894    1.47426   -0.48673  
C  2.46113   -1.73034  -2.2546    2.44616    0.103864   1.76382  
C  2.29731   -2.10016  -3.60245  -0.741726   1.23879    0.94776  
C  3.17758   -2.98248  -4.18625  -0.924618   0.107651  -0.124942 
C  4.18903   -3.54896  -3.4544   -0.0152993  0.241975   0.934949 
N  4.96663   -4.55264  -4.08576   1.54103   -0.435954  -1.06793  
O  4.54133   -5.68102  -4.11162  -0.446339  -0.270901   0.278176 
O  6.01549   -4.23046  -4.62844  -0.525317   0.218186   0.499212 
C  4.41038   -3.18467  -2.1227   -0.371247   0.534998  -0.324681 
C  3.56283   -2.24556  -1.52837   1.16677   -1.47992   -1.40083  
C  0.310866   1.36542   0.138373 -0.328582  -0.151397  -0.149732 
C -0.535217   2.21118   0.808889 -0.277571  -0.188881   0.58024  
H -3.25016    2.38969   3.42708  -1.21587   -0.0276426 -0.229608 
H -2.44154    3.21073   4.78914   0.233522  -0.416912  -0.622055 
H -1.97116    1.56843   4.23447   0.0434817 -0.682393   0.574282 
H -1.34114    4.9265    3.68815  -0.132959   0.0660637 -0.155328 
H -0.201436   4.64808   2.34837  -0.745277  -0.303473   0.251859 
H -1.94383    4.77628   2.00171  -0.264831   0.354687  -0.0745079
H  0.0704522  1.11054   3.96412   0.317053  -0.127683  -0.620504 
H  1.60227   -0.38723   2.69702   0.205149  -0.345038   0.257344 
H  3.05827   -0.15643   0.17298   0.800066   0.0781145  0.0245276
H  0.722516  -0.885575 -1.61956  -0.490627   0.278297   0.396008 
H  1.50996   -1.62303  -4.20135   0.320083  -0.348031   0.351209 
H  2.9694    -3.2751   -5.19622   0.237624  -0.116291  -0.325032 
H  5.25822   -3.59352  -1.60972   0.118501  -0.131459   0.220111 
H  3.79242   -1.95334  -0.513311 -0.274178  -0.057217  -0.218236 
H  0.346576   1.31577  -0.953464 -0.150308   0.461983   0.411668 
H -1.22003    2.81678   0.235908  0.0992845  0.325552   0.164373 
36
Energy=-232.920600443 Properties=species:S:1:pos:R:3:forces:R:3
C  6.299     -2.72785   -0.469323   -0.625125   -0.975782    0.331685 
N  5.01595   -2.81083   -1.10679     0.687454   -0.449571   -0.738415 
C  4.82918   -3.70248   -2.2125     -0.725785    0.0779635  -0.424789 
C  3.97914   -2.06936   -0.684679   -2.11152     1.1327      0.836081 
C  3.57797   -2.11161    0.668242    0.565146    0.312669   -0.0399346
C  2.48897   -1.38946    1.1365     -0.121673   -0.642085    0.0617835
C  1.69567   -0.676111   0.265562   -1.00062     0.974629   -2.2079   
C  0.367751  -0.0302915  0.390542    0.586801    0.421835    1.7074   
C -0.0420274  1.20893    0.00854483  1.51808    -1.53013    -0.37802  
C -1.17703    1.93328    0.460995   -0.406289    0.79228     0.0176067
C -2.28895    1.39109    1.1318      0.800431   -0.265625    0.0194502
C -3.31359    2.21316    1.54231     0.0689428  -1.11259    -0.0811926
C -3.28989    3.55467    1.26067     0.546419    0.497463   -0.374728 
N -4.4392     4.31372    1.59808    -0.938965    0.330523    1.11419  
O -5.04907    4.86673    0.716582    0.110247    0.340081   -0.667655 
O -4.80607    4.33176    2.76576     0.455217   -0.267799   -0.359543 
C -2.19009    4.1419     0.627613    0.296838   -0.82376     0.145407 
C -1.11267    3.33329    0.255038   -1.30613     0.336513    0.3563   
C  2.10961   -0.585494  -1.07447     0.345996    0.312601   -0.201527 
C  3.20242   -1.25898   -1.5571      0.416047   -0.0107945   0.399367 
H  7.02885   -2.59671   -1.23172     0.886097   -0.0729774  -0.624563 
H  6.55005   -3.62297    0.146948   -0.114284    0.422781   -0.296579 
H  6.28915   -1.84599    0.128962    0.125053    0.494346    0.675027 
H  4.80794   -4.72751   -1.83221     0.154704   -0.188316   -0.201569 
H  3.84526   -3.51794   -2.71631     0.792931   -0.0467091   0.521045 
H  5.60882   -3.57875   -2.95864     0.21799    -0.130519   -0.125821 
H  4.21464   -2.69687    1.34835    -0.51952     0.373673   -0.219247 
H  2.21068   -1.46742    2.16562    -0.0680029  -0.00848496  0.467824 
H -0.228872  -0.576513   1.08681    -0.64219    -0.151142    0.501715 
H  0.608028   1.73766   -0.686552   -0.0406441   0.138411    0.261246 
H -2.29612    0.323519   1.38965    -0.103236    0.592955   -0.32277  
H -4.16212    1.73854    1.99367    -0.313222    0.166205    0.309289 
H -2.17805    5.20557    0.494925    0.0559635   0.200625   -0.160262 
H -0.260649   3.82845   -0.189183    0.00755561 -0.330126   -0.0338486
H  1.53365    0.113399  -1.68739     0.383249   -0.56208    -0.149338 
H  3.52917   -1.05671   -2.56524     0.0160421  -0.349763   -0.117719 
36
Energy=-234.009123691 Properties=species:S:1:pos:R:3:forces:R:3
C -1.39171   -4.99377  -0.466067    0.409573    -0.0742371 -0.545474 
N -0.0639196 -4.68641   0.0194384  -0.405924    -0.874304  -0.266214 
C  0.764943  -5.77303   0.480262   -0.466404     0.0650483  0.249494 
C  0.373934  -3.40702   0.0798585   0.133493     0.736414   0.100617 
C  0.0743614 -2.48348  -0.93345    -0.0289617   -0.0626382  0.0638238
C  0.486906  -1.18379  -0.863595    0.308579     0.0567806  0.236147 
C  1.28257   -0.723545  0.200173   -0.440903    -0.0627114 -0.352815 
C  1.74152    0.627782  0.299163    0.28597      0.112245   0.470611 
C  1.36063    1.67347  -0.454329    0.0965309    0.263936   0.189185 
C  1.79756    3.03763  -0.280453    0.419287    -0.0921148  0.250577 
C  2.74821    3.42692   0.697887   -0.434281    -0.0997846 -0.460252 
C  3.16106    4.72706   0.806373    0.0682506    0.616497   0.0145456
C  2.6521     5.69968  -0.0687784  -0.294017    -0.651191  -0.255    
N  3.09298    7.05357  -0.00227566  0.0218291   -0.545492   0.454671 
O  3.84515    7.34604   0.906366    0.181536     0.164729   0.106131 
O  2.6865     7.82482  -0.837438   -0.147393     0.436317  -0.402887 
C  1.70195    5.32916  -1.02917    -0.0179719    0.302061   0.0311667
C  1.27782    4.02186  -1.1273     -0.20009      0.198657  -0.124089 
C  1.56979   -1.63803   1.21048     0.19165     -0.440574   0.0605088
C  1.12406   -2.94321   1.16796     0.0840851    0.362551  -0.125354 
H -1.94556   -5.53946   0.278655   -0.143266    -0.431521   0.433706 
H -1.41188   -5.58106  -1.40439     0.252063     0.139421   0.296342 
H -1.93086   -4.07647  -0.639408   -0.0936593    0.330556  -0.0934879
H  1.73892   -5.38239   0.727182    0.270449     0.0283242  0.106569 
H  0.335904  -6.27379   1.356      -0.000290586  0.0522967  0.055888 
H  0.88838   -6.52518  -0.292431   -0.0744098   -0.122733  -0.302148 
H -0.448975  -2.79518  -1.81453    -0.271195    -0.209962  -0.154128 
H  0.235274  -0.532533 -1.67369    -0.0155116    0.265952  -0.225018 
H  2.43999    0.798866  1.11816    -0.125373    -0.0515794 -0.164641 
H  0.647533   1.52744  -1.24309    -0.165323    -0.0408142 -0.208673 
H  3.14465    2.68356   1.36083     0.111844    -0.0674819  0.148264 
H  3.86722    5.0587    1.56385    -0.0962277   -0.199875  -0.168582 
H  1.29519    6.10718  -1.66945     0.0961356   -0.189098   0.0636976
H  0.509373   3.74849  -1.85472     0.344793     0.130485   0.219021 
H  2.17942   -1.32398   2.04059     0.00886756   0.0724202  0.185449 
H  1.31316   -3.59724   1.99833     0.136262    -0.11858    0.11235  
36
Energy=-233.671006556 Properties=species:S:1:pos:R:3:forces:R:3
C -1.05226  -2.63196   -4.69292  -0.409885    0.0078184   0.0558523 
N -1.51864  -1.72892   -3.66295  -0.263748   -0.277079   -0.611624  
C -2.84185  -1.16821   -3.78506   0.257649    0.033131   -0.101338  
C -0.706761 -1.37642   -2.63884   0.612634    0.255342    0.525311  
C  0.133696 -2.31258   -2.01701  -0.116277    0.160206    0.00521081
C  0.977315 -1.95691   -1.00405   0.240908    0.553766    0.606302  
C  1.00105  -0.64621   -0.496107  0.0486042   1.18059    -0.551423  
C  1.8952   -0.0802105  0.484386  0.333784   -1.8686      0.71711   
C  1.8831    1.09286    1.14017  -0.244552   -0.17382     0.100094  
C  2.70274   1.45012    2.27312   0.618795   -0.459141   -0.104687  
C  3.43171   0.48871    3.01925  -0.277922    0.483016   -0.367368  
C  4.2483    0.863747   4.05129   0.238629    0.310938    0.585594  
C  4.38571   2.22201    4.37867  -0.527962   -0.197687   -0.557352  
N  5.25211   2.63418    5.43294  -0.101988    0.272618   -0.506326  
O  5.68975   3.76593    5.36552   0.0455825   0.212648    0.139018  
O  5.51204   1.84445    6.30833   0.115286   -0.412025    0.347879  
C  3.65929   3.17872    3.65796   0.189594    0.121373    0.312521  
C  2.82726   2.79715    2.62807  -0.190296    0.214749    0.109714  
C  0.174711  0.284265  -1.12132  -0.927391   -0.0348558  -0.613455  
C -0.652415 -0.0570927 -2.17172   0.192079    0.00149362  0.385719  
H -0.152687 -3.1313    -4.37579   0.36643     0.0410438   0.0824833 
H -0.853844 -2.16389   -5.67644  -0.17797     0.213213    0.477143  
H -1.79554  -3.39942   -4.83679  -0.428162   -0.400523   -0.252203  
H -2.92808  -0.708286  -4.75627  -0.315735    0.207868   -0.509177  
H -3.62704  -1.92357   -3.66403   0.172643   -0.130259   -0.0999363 
H -3.01136  -0.404201  -3.03301   0.0742355  -0.049466    0.099324  
H  0.095007 -3.3461    -2.29572  -0.00654611 -0.253795   -0.200939  
H  1.58441  -2.71978   -0.564532  0.330392   -0.198744    0.265275  
H  2.59378  -0.852779   0.805344  0.259345    0.260897    0.160632  
H  1.17796   1.85128    0.858102 -0.143382    0.270935   -0.119901  
H  3.33491  -0.548077   2.76442  -0.0161844  -0.204578   -0.00737475
H  4.79721   0.146949   4.65736  -0.120566    0.0637033  -0.229774  
H  3.75359   4.21963    3.9552    0.0010407  -0.177525   -0.132675  
H  2.23625   3.54626    2.09521   0.295454   -0.247954    0.181808  
H  0.162452  1.29798   -0.758576  0.034571    0.0751847  -0.175028  
H -1.22491   0.704354  -2.66718  -0.159091    0.145519   -0.016409  
36
Energy=-233.434166736 Properties=species:S:1:pos:R:3:forces:R:3
C  4.36735   2.95112   -3.97074  -0.168188    0.0497013  -0.221668  
N  2.97414   2.82623   -3.60024   0.893699    0.630566   -0.809291  
C  2.00433   3.65947   -4.26756   0.322362    0.284348    0.0725378 
C  2.60313   1.98785   -2.60441  -0.213798   -0.393149    0.776647  
C  3.18599   0.719211  -2.462    -0.175724    0.189423    0.00594635
C  2.83832  -0.118921  -1.44174  -0.514772   -0.185087    0.752925  
C  1.83594   0.226689  -0.518546 -0.384042    1.04617     0.162973  
C  1.3854   -0.486798   0.650835  0.961123   -1.56765    -0.256879  
C  0.147893 -0.645177   1.15062   0.354166    0.0536164  -0.143619  
C -0.223091 -1.57024    2.19404   0.444493   -0.0618149   0.492189  
C  0.717803 -2.37142    2.89062  -0.518356    0.433897   -0.405039  
C  0.325087 -3.21251    3.89607  -0.451587   -0.346931    0.623043  
C -1.02822  -3.28291    4.26288   0.305552    0.729546   -0.784692  
N -1.44829  -4.12764    5.33149  -0.4292     -0.24563    -0.144175  
O -2.30835  -4.94791    5.07773  -0.074399    0.0601777   0.00822752
O -0.946948 -3.96649    6.41787   0.356565    0.00646708  0.256006  
C -1.96795  -2.50704    3.57198  -0.129055   -0.574416    0.259972  
C -1.57161  -1.67112    2.55085  -0.15409     0.00760067 -0.10682   
C  1.26624   1.49022   -0.654328 -0.198339    0.56464    -0.774486  
C  1.63923   2.35976   -1.65871  -0.0409598  -0.358056    0.135732  
H  4.88956   2.02982   -3.77675   0.222671   -0.235665    0.206899  
H  4.91975   3.76853   -3.46826  -0.475589   -0.154523    0.0523515 
H  4.42483   3.11914   -5.03405   0.0934048   0.16531    -0.481703  
H  1.38105   4.12341   -3.52025  -0.325452    0.438233    0.0277696 
H  2.47884   4.43245   -4.88328   0.0373922  -0.184753    0.323597  
H  1.3676    3.07252   -4.92184  -0.155633   -0.280658   -0.172305  
H  3.8884    0.360168  -3.18659   0.242624   -0.0106255  -0.177221  
H  3.31143  -1.07689   -1.39506   0.107086   -0.418358    0.159998  
H  2.19402  -1.09897    1.04993  -0.185304   -0.11596     0.138328  
H -0.665355 -0.0741433  0.745002 -0.229609    0.12685    -0.212148  
H  1.75282  -2.31184    2.61781   0.188802   -0.0509689  -0.00410306
H  1.01996  -3.85782    4.4282   -0.00846602  0.253635   -0.157578  
H -3.01376  -2.60767    3.84926   0.176724    0.104002   -0.0714766 
H -2.31565  -1.09717    1.99284   0.265501   -0.169683    0.309141  
H  0.492562  1.79016    0.031826  0.0377114   0.109222    0.14793   
H  1.2217    3.34861   -1.6885   -0.177313    0.100516    0.0109951 
36
Energy=-233.277172148 Properties=species:S:1:pos:R:3:forces:R:3
C  4.46717   0.314972   4.81633   0.310062  -0.23219   -0.378327 
N  4.27617   1.11407    3.6254    0.65131    0.136995   0.437124 
C  5.05011   2.32005    3.4616   -0.406593   0.0757863  0.100975 
C  3.36023   0.75229    2.69676  -0.805583  -0.34791   -0.616804 
C  3.16754  -0.592708   2.34562   0.117846   0.363375   0.194348 
C  2.22418  -0.967015   1.43225  -0.759257   0.350284  -0.796067 
C  1.44043  -0.0156057  0.756186  0.979808   0.783076   0.773714 
C  0.402628 -0.220577  -0.219884 -0.814821  -1.70881   -1.35625  
C  0.475977 -0.0608339 -1.55232   0.266499   1.25028    0.77151  
C -0.54235  -0.331184  -2.55303  -0.816408  -0.701447  -0.200409 
C -1.12459   0.536781  -3.51223   0.844229  -0.405438   0.92317  
C -2.03746   0.076689  -4.42193  -0.500402  -0.58035   -0.503919 
C -2.40252  -1.27891   -4.42471   0.689621   0.159287   0.758373 
N -3.32504  -1.79303   -5.38203   0.0718379  0.456821  -0.220231 
O -3.37683  -1.22634   -6.45586  -0.0580335  0.0425241 -0.0427363
O -4.00077  -2.74349   -5.06967  -0.138935  -0.403264   0.110584 
C -1.84478  -2.14196   -3.47261  -0.539373  -0.157014  -0.276412 
C -0.93607  -1.67319   -2.54901  -0.384013  -0.209317  -0.0157263
C  1.62486   1.31772    1.11357   0.508023   0.177643   0.105232 
C  2.5483    1.70216    2.06408  -0.0205645 -0.269059  -0.014882 
H  5.11293   0.832108   5.50531   0.358506   0.239546   0.1185   
H  4.89577  -0.68978    4.63589  -0.0628291  0.410019  -0.121113 
H  3.52231   0.185152   5.31887  -0.51858   -0.171835   0.158643 
H  6.09691   2.06995    3.52375   0.551839  -0.0162383 -0.0751625
H  4.8461    2.81712    2.50606   0.0530144 -0.389893   0.181742 
H  4.82534   3.03203    4.24937  -0.0534667  0.29935    0.292211 
H  3.7963   -1.35638    2.75647   0.123075  -0.133052   0.278574 
H  2.1344   -2.00709    1.20011  -0.170681  -0.375721  -0.201075 
H -0.471567 -0.717083   0.201011 -0.197505   0.134444  -0.188584 
H  1.34565   0.395712  -1.985     0.501537   0.295187   0.0652394
H -0.839835  1.57028   -3.51726   0.0644701  0.27246    0.0377108
H -2.51989   0.724293  -5.15014   0.227388  -0.0393565  0.179393 
H -2.17198  -3.17814   -3.4712    0.121923   0.15639   -0.0198577
H -0.533783 -2.34506   -1.78669  -0.110293   0.241845  -0.405008 
H  1.04532   2.07631    0.615535 -0.151919   0.0905294 -0.0180092
H  2.613     2.73337    2.3564    0.0682675  0.205057  -0.0364724
36
Energy=-233.194640184 Properties=species:S:1:pos:R:3:forces:R:3
C  2.1529    3.18254  -4.8582    0.403203   0.265154   0.0468111
N  2.80273   2.11876  -4.12361   0.438954   0.272272  -1.61441  
C  4.01703   1.56138  -4.66671  -0.243925   0.0164751 -0.26242  
C  2.25631   1.62168  -2.98935  -0.471353  -0.394648   0.702606 
C  1.65051   2.46067  -2.04143   0.177208  -0.131509  -0.318389 
C  1.07044   1.96266  -0.910158 -0.222865  -0.889349   0.636907 
C  1.1046    0.589027 -0.612737  0.648367  -0.301183  -0.982058 
C  0.516989 -0.123323  0.493759 -0.679467   0.727596   1.83339  
C  1.095    -0.956821  1.37551  -0.0635007 -0.268516  -1.67242  
C  0.481762 -1.58849   2.52975  -0.751449  -0.0468344  0.949076 
C  0.12219  -2.94658   2.72657   0.556239   1.08343   -0.572894 
C -0.416993 -3.37212   3.91011  -0.472512   0.0465982  0.870198 
C -0.610392 -2.46081   4.96036   0.526686   0.446574  -0.863459 
N -1.1333   -2.88819   6.21564  -0.403452  -0.243619  -0.191887 
O -2.02255  -3.71622   6.19226   0.0883272 -0.125692  -0.010421 
O -0.675969 -2.39434   7.21789   0.144953   0.251176   0.277637 
C -0.272433 -1.11444   4.77193  -0.220406  -0.261439   0.581144 
C  0.257659 -0.686028  3.57443  -0.2713     0.062377   0.144608 
C  1.69621  -0.24361  -1.55943   0.617034   0.170422  -0.441197 
C  2.25017   0.246361 -2.72435  -0.15553    0.136031   0.288629 
H  1.08742   3.03052  -4.88602  -0.518497  -0.248435  -0.0411105
H  2.50654   3.30967  -5.89962   0.0482634 -0.402116   0.651455 
H  2.31734   4.11243  -4.33817   0.12559    0.750401   0.0583329
H  4.05635   0.514357 -4.41296   0.249228  -0.319486  -0.125268 
H  4.07316   1.67912  -5.75516  -0.193411  -0.0781377  0.202198 
H  4.89269   2.0445   -4.24499   0.286902   0.225846   0.181734 
H  1.67347   3.52444  -2.16472  -0.0614392  0.265471  -0.2152   
H  0.635091  2.65577  -0.221841 -0.229128   0.148077   0.370935 
H -0.494682  0.23017   0.692387 -0.0863678 -0.257824   0.237507 
H  2.103    -1.287     1.21151   0.463412  -0.0434752 -0.248278 
H  0.277877 -3.64542   1.92869   0.047191  -0.161136  -0.21967  
H -0.726978 -4.40059   4.07918   0.157447   0.179481  -0.161044 
H -0.466924 -0.421957  5.5864    0.115799  -0.0961125 -0.14057  
H  0.484179  0.372362  3.42313  -0.0478714 -0.447719   0.0968489
H  1.74465  -1.30172  -1.36601  -0.101794  -0.146002  -0.0245187
H  2.6381   -0.436082 -3.45703   0.099465  -0.184152  -0.0248004
36
Energy=-233.471483179 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7358    1.67953   -0.891644  -0.0941241  -0.228073  -0.166155  
N  5.43391   2.0011    -1.43513    0.321787   -0.343026  -0.119524  
C  5.31685   3.05268   -2.41528   -0.1126      0.0787856  0.484594  
C  4.33518   1.34517   -0.993842  -0.648445   -0.345587   0.418654  
C  4.3642   -0.0324263 -0.7277    -0.0791857   0.162788  -0.0305845 
C  3.26813  -0.694062  -0.253217  -0.848375   -0.0245648  0.228091  
C  2.03992  -0.0365163 -0.064417  -0.353171    1.07586    0.12812   
C  0.813484 -0.54433    0.499951   0.290316   -1.91526    0.0543555 
C -0.466994 -0.203698   0.274919  -0.878876    1.321     -0.257609  
C -1.7186   -0.771229   0.75594    0.797734   -1.01004    0.239091  
C -3.04972  -0.352789   0.500135   1.1407      0.0741504 -0.0537377 
C -4.11895  -1.09809    0.917108  -0.349312   -0.444751   0.36904   
C -3.90776  -2.30669    1.59946    0.539369    0.464553  -0.227546  
N -5.00973  -3.10939    2.0158     0.666457   -0.116805  -0.0656253 
O -4.74141  -4.1711     2.54278   -0.149132   -0.220738   0.166192  
O -6.1281   -2.70525    1.80729   -0.540976    0.211447  -0.0640272 
C -2.59764  -2.72224    1.87027   -0.150091   -0.205345   0.290216  
C -1.52302  -1.96301    1.46121   -0.515947   -0.585453   0.574345  
C  2.01544   1.33259   -0.318289   0.502259    0.635121  -0.65351   
C  3.12877   2.0174    -0.760462  -0.227251   -0.232796  -0.00129503
H  7.43855   1.53712   -1.69476    0.426457   -0.20854   -0.475949  
H  6.76885   0.780604  -0.246183  -0.418499    0.570703  -0.437284  
H  7.09559   2.51472   -0.31271    0.160099    0.461339   0.43088   
H  6.13615   2.96848   -3.11087    0.286964   -0.035502  -0.37219   
H  4.36592   3.00985   -2.95903    0.247504   -0.274801   0.201681  
H  5.37376   4.02798   -1.94245    0.0752132   0.439453   0.119572  
H  5.24266  -0.607698  -0.939127   0.318548   -0.0540881 -0.0035675 
H  3.35195  -1.74619   -0.0808543 -0.119022   -0.431177   0.125179  
H  1.02251  -1.44924    1.07033   -0.154725    0.0302997  0.0770665 
H -0.68924   0.665866  -0.313678   0.295966    0.469273  -0.483985  
H -3.21243   0.56528   -0.0289324 -0.0289733   0.261539  -0.161083  
H -5.14925  -0.788361   0.759087   0.28406     0.0185247 -0.0875424 
H -2.46128  -3.6418     2.43288   -0.00281126  0.136506  -0.15838   
H -0.505531 -2.27582    1.7087    -0.660753   -0.0223231 -0.103922  
H  1.09198   1.87085   -0.188441   0.00578084  0.10703    0.152929  
H  3.08419   3.08338   -0.881856  -0.0269419   0.180494  -0.136485  
36
Energy=-233.247772388 Properties=species:S:1:pos:R:3:forces:R:3
C  6.41886  -1.30311    1.90586    0.0508707 -0.0233528  -0.139126  
N  5.74426  -1.61909    0.665297   1.2982    -0.142676    0.532063  
C  6.49967  -2.20705   -0.413502   0.102599   0.611033   -0.0185443 
C  4.43687  -1.30821    0.503202  -1.00101    0.438416   -0.115108  
C  3.50977  -1.4836     1.54204    0.284174  -0.0805605  -0.265075  
C  2.19568  -1.14326    1.39509   -0.633566  -0.00615035 -0.704609  
C  1.69705  -0.655132   0.174591   1.56807    0.930786    0.33555   
C  0.358972 -0.160075  -0.0038865 -1.85313   -0.363918   -0.194741  
C -0.143365  1.07206   -0.193077   0.798166   1.08265     0.243995  
C -1.50855   1.55214   -0.35369   -0.451603  -1.26707    -0.48703   
C -1.96328   2.86112   -0.65737    0.832258  -0.860838    0.316992  
C -3.28162   3.10772   -0.928903  -0.769772  -0.100257   -0.0373865 
C -4.20796   2.05284   -0.922936   0.804188  -0.310411    0.15873   
N -5.58043   2.2747    -1.23747    0.370257   0.456646    0.0319016 
O -5.87774   3.37183   -1.66739   -0.136103   0.099468   -0.0658535 
O -6.36021   1.37251   -1.04893   -0.356187  -0.368451    0.016824  
C -3.77251   0.758655  -0.610065  -0.414336  -0.0201789   0.138319  
C -2.44684   0.515465  -0.323682  -0.838495  -0.0700027   0.0901323 
C  2.62008  -0.471138  -0.851895   0.206998  -0.0442905  -0.0415549 
C  3.95741  -0.775216  -0.700047  -0.167725  -0.218498    0.19471   
H  5.8636   -1.69757    2.73967   -0.248019  -0.062239    0.452435  
H  6.59338  -0.225675   2.09149   -0.222393  -0.261814   -0.363057  
H  7.37643  -1.79827    1.91226    0.383456  -0.0897655  -0.0125608 
H  5.93951  -3.03488   -0.817386  -0.227851  -0.290651   -0.31822   
H  6.71211  -1.48296   -1.20869    0.0320488 -0.0546602  -0.0803367 
H  7.45333  -2.5851    -0.0590711  0.0304574 -0.00356271  0.157099  
H  3.8084   -1.93747    2.46516    0.177903   0.0104266   0.265423  
H  1.53759  -1.31182    2.22105   -0.381648   0.0626664   0.249827  
H -0.317709 -1.01356   -0.0432156 -0.293858   0.107201    0.203956  
H  0.515059  1.91968   -0.191007   0.807155   0.15351     0.0571661 
H -1.25543   3.6661    -0.671368   0.214076   0.213062   -0.00801217
H -3.66268   4.10451   -1.13781    0.235669  -0.186118   -0.00275288
H -4.51519  -0.0337502 -0.574855   0.154291   0.112739   -0.0708092 
H -2.12229  -0.490143  -0.0447316 -0.342657   0.486051   -0.222151  
H  2.27591  -0.102065  -1.80304   -0.0598354  0.175526   -0.0941731 
H  4.64602  -0.5575    -1.49469    0.0473465 -0.114722   -0.20402   
36
Energy=-233.59599884 Properties=species:S:1:pos:R:3:forces:R:3
C -4.42221    1.33857   -0.0712274  0.123295  -0.0289018   0.12403  
N -3.24268    1.97769   -0.613493  -0.926403  -0.234321   -0.121771 
C -3.37465    3.23725   -1.30359   -0.228955  -0.406723   -0.320375 
C -2.03803    1.36824   -0.515492   0.920276  -0.492901   -0.0621265
C -1.6585     0.682585   0.648676  -0.275407   0.217003   -0.272756 
C -0.457561   0.0397897  0.742654   1.01969    0.0935622  -0.358369 
C  0.481364   0.0843031 -0.302785  -1.14328    0.685905   -0.10408  
C  1.78761   -0.509603  -0.325173   0.886029  -1.00772     0.716214 
C  2.80476   -0.222829   0.505171  -0.428386  -0.260461   -0.500022 
C  4.05727   -0.937972   0.559459   0.449584  -0.266348   -0.354579 
C  4.56197   -1.73619   -0.499102  -0.37012    0.414181    0.593434 
C  5.76458   -2.37985   -0.389533   0.597999  -0.343111    0.231625 
C  6.52792   -2.24504    0.780964  -0.696634   0.526038    0.0832134
N  7.80104   -2.87374    0.906347  -0.417252  -0.197593   -0.388184 
O  8.11386   -3.66686    0.0402975  0.152707  -0.0768304  -0.0856808
O  8.48089   -2.59311    1.86374    0.339591   0.100271    0.389306 
C  6.03245   -1.47107    1.83827    0.298801  -0.231798    0.0887135
C  4.81489   -0.835082   1.73054    0.0762281  0.0403916   0.193247 
C  0.0990914  0.755578  -1.46156   -0.35165    0.163208   -0.118404 
C -1.12831    1.37474   -1.58044    0.14674   -0.13227     0.26081  
H -4.69331    1.80622    0.859872  -0.236571   0.170573    0.720499 
H -4.33291    0.249581   0.107423   0.378183   0.620615   -0.271686 
H -5.24813    1.49549   -0.746056  -0.342281  -0.0376795  -0.403404 
H -2.84       3.99286   -0.750951   0.304635   0.446413    0.114588 
H -2.98822    3.18752   -2.32827   -0.0251913  0.0548171   0.119648 
H -4.41576    3.53753   -1.36631   -0.129063  -0.0920792   0.0732059
H -2.2904     0.690303   1.51353   -0.362132  -0.060862    0.116733 
H -0.223235  -0.455403   1.66112    0.252227  -0.268091    0.274739 
H  1.88717   -1.35779   -1.00234    0.0892317  0.235643   -0.082338 
H  2.70883    0.588277   1.20151   -0.141438   0.160227    0.256139 
H  3.98445   -1.83258   -1.39711   -0.0810133 -0.00376292 -0.210909 
H  6.16286   -3.01964   -1.17341   -0.151268   0.225909    0.0718072
H  6.62426   -1.41322    2.74774   -0.117085   0.0565853  -0.172973 
H  4.41901   -0.263503   2.57374    0.2152    -0.175243   -0.336651 
H  0.79241    0.814313  -2.28327    0.0871756 -0.0682017  -0.152511 
H -1.40862    1.82534   -2.51394    0.086534   0.173559   -0.111133 
36
Energy=-233.358522884 Properties=species:S:1:pos:R:3:forces:R:3
C  5.44158   -1.2752     -3.82905  -0.565585   0.102523   -0.386602 
N  4.86698   -0.0904735  -3.22946   1.07881   -0.355894   -0.931932 
C  5.45569    1.18896    -3.5403    0.210741  -0.221608   -0.0340128
C  3.82689   -0.186951   -2.36858  -0.648194  -0.0287192   0.64071  
C  2.78382   -1.10117    -2.58223   0.263647   0.210815   -0.0358897
C  1.74757   -1.22494    -1.70181  -0.501525   0.309361    0.920374 
C  1.64649   -0.399695   -0.568119  1.10315    0.642675    0.278667 
C  0.675879  -0.426038    0.497991 -1.87147   -0.937303   -0.277446 
C  0.0749038  0.583022    1.15138   0.644854   0.00833284 -1.05554  
C -1.07884    0.558937    2.02443  -0.785159  -1.15656     0.704021 
C -2.3609     0.135361    1.58933   0.993589   0.189528    0.137262 
C -3.39708   -0.00688028  2.47176  -0.569526   0.204522    0.713776 
C -3.19691    0.255231    3.83637   0.723227   0.1775     -0.650475 
N -4.25678    0.0870386   4.77466   0.404978  -0.174979    0.225481 
O -3.93418   -0.152769    5.92155  -0.0651748  0.0816572   0.139242 
O -5.39491    0.173053    4.38119  -0.382353   0.0136971  -0.219714 
C -1.93885    0.68813     4.27489  -0.46405    0.0411718   0.306091 
C -0.900909   0.843624    3.38211   0.078388   0.306798   -0.0439995
C  2.68777    0.499341   -0.35138   0.545146   0.417098   -0.600814 
C  3.75904    0.604127   -1.21473  -0.315012  -0.0993164   0.0189115
H  6.51086   -1.17299    -3.90203   0.461416   0.206383   -0.0851679
H  5.0523    -1.51478    -4.83743   0.0241311  0.21769     0.224814 
H  5.25669   -2.12602    -3.19337  -0.217064  -0.314992    0.246946 
H  5.61632    1.72384    -2.61818   0.295342   0.398008    0.18479  
H  6.406      1.08622    -4.07705  -0.213083  -0.160731    0.246563 
H  4.79567    1.78257    -4.16482  -0.2592     0.148899   -0.207404 
H  2.75505   -1.693      -3.47455   0.193202  -0.202324   -0.230045 
H  0.978207  -1.93262    -1.92762  -0.382067  -0.257926    0.0619408
H  0.29601   -1.43847     0.634292 -0.304857   0.0839856   0.260066 
H  0.415528   1.58975     1.00154   0.409471   0.40137    -0.178592 
H -2.51278   -0.0740551   0.548984  0.0273057 -0.0771244  -0.252707 
H -4.39655   -0.303276    2.16251   0.265753  -0.0015166  -0.0482861
H -1.81971    0.920866    5.32957   0.045872  -0.103276   -0.189605 
H  0.0667092  1.2169      3.72675  -0.354737  -0.237368   -0.098188 
H  2.64472    1.15099     0.50469   0.0899765 -0.0304504   0.159437 
H  4.57186    1.26405    -0.976277  0.040057   0.19807     0.0573247
36
Energy=-233.358142608 Properties=species:S:1:pos:R:3:forces:R:3
C  0.945267  -0.144648  -5.74264   0.300033   -0.513779    0.0429484  
N  0.207516  -0.843509  -4.71281   0.302741   -0.264175   -1.28908    
C -0.76783   -1.82659   -5.11577  -0.238203    0.506336   -0.105837   
C  0.394141  -0.55218   -3.40418   0.106282    0.341275    0.843381   
C  1.67207   -0.283046  -2.89046  -0.22654    -0.0545017  -0.135157   
C  1.86331    0.0415452 -1.57808  -0.326182   -0.277036    0.696201   
C  0.794267   0.0639319 -0.665311  0.052196   -0.184054   -0.777148   
C  0.898207   0.346673   0.735289  0.519201    0.672109    1.18884    
C  1.91461   -0.0112767  1.53846   1.18725    -0.69213    -0.0146422  
C  2.18875    0.237092   2.94628  -0.915949    1.06901     0.156008   
C  3.44735    0.256611   3.60048  -0.876398   -0.283439   -0.973974   
C  3.56537    0.679161   4.89666  -0.350005    0.17206     0.976916   
C  2.43027    1.116      5.59784  -0.140253   -0.340806   -1.32806    
N  2.53878    1.59688    6.93532   0.00308929 -0.267848    0.640234   
O  2.69242    0.767682   7.8104    0.106688    0.068066   -0.140261   
O  2.45323    2.78701    7.11926  -0.0716679   0.25715    -0.0589899  
C  1.18012    1.08721    4.96639   0.0988296   0.134305    0.670418   
C  1.06207    0.648389   3.66561  -0.159166    0.0266422   0.523465   
C -0.47473   -0.192426  -1.17857  -0.166064   -0.0466793  -0.339085   
C -0.682832  -0.482717  -2.51139   0.219961    0.00237853  0.164303   
H  0.292703   0.510283  -6.29433  -0.49139     0.261857   -0.393217   
H  1.45721   -0.80614   -6.46798  -0.275582    0.00697308  0.393909   
H  1.69259    0.481735  -5.28294   0.24024     0.147717    0.143714   
H -0.657083  -2.69953   -4.49294  -0.113593   -0.363936    0.287401   
H -1.7925    -1.44508   -5.03669  -0.0439525  -0.056544   -0.000282439
H -0.61445   -2.12597   -6.1477    0.172765    0.0874741  -0.10351    
H  2.53811   -0.37465   -3.51409   0.180473    0.0712848  -0.300788   
H  2.86337    0.224702  -1.24637   0.306929    0.135933    0.277392   
H  0.119495   0.996886   1.13369  -0.0375963  -0.276685   -0.0491587  
H  2.7067    -0.623398   1.1513    0.262753   -0.242287   -0.747981   
H  4.31644   -0.067952   3.06329   0.232625   -0.0574014  -0.166197   
H  4.51213    0.678925   5.43151  -0.107848   -0.0163756  -0.309057   
H  0.311583   1.39441    5.54257   0.103049   -0.00566007 -0.177036   
H  0.0781749  0.594454   3.19292   0.443268    0.0836501   0.316478   
H -1.31869   -0.187639  -0.509939 -0.144657    0.0834352   0.0909215  
H -1.68401   -0.610139  -2.87805  -0.153331   -0.184319   -0.00307004 
36
Energy=-233.980927165 Properties=species:S:1:pos:R:3:forces:R:3
C  6.34357   2.29595   -1.23785   -0.119077     0.440591    0.466463  
N  5.68607   1.09617   -1.71685    0.124519     1.03423     0.784497  
C  6.3049    0.393583  -2.78612   -0.278498    -0.359664   -0.829005  
C  4.46353   0.7534    -1.23288   -0.623639    -0.819348   -0.348234  
C  3.59636   1.59995   -0.53282   -0.272248    -0.127687   -0.252155  
C  2.30616   1.22051   -0.207412   0.611894     0.535853    0.643496  
C  1.8456   -0.0676708 -0.425923  -0.363236    -0.491208   -0.377438  
C  0.550683 -0.553437  -0.0349398 -0.327266     0.272577    0.2594    
C -0.428491  0.150878   0.577092   0.395657    -0.0385143  -0.223884  
C -1.6558   -0.370246   1.10225   -0.351363     0.420311   -0.175226  
C -1.94314  -1.73016    1.22724    0.654492    -0.568052   -0.238576  
C -3.10945  -2.17439    1.79126   -0.25817     -0.495165   -0.00251171
C -4.0786   -1.26815    2.1789     0.00714149   0.488731    0.14569   
N -5.31723  -1.72287    2.74331    0.672664     0.531761   -0.431194  
O -5.44695  -2.90877    2.94388   -0.206925    -0.283522    0.144587  
O -6.14645  -0.865122   2.95632   -0.511262    -0.0425013   0.254362  
C -3.82107   0.1019     2.04857   -0.979411     0.128395    0.502632  
C -2.64224   0.543345   1.52847    0.348104    -0.0997042   0.146638  
C  2.71065  -0.942497  -1.08986    0.817486     0.481379   -0.240876  
C  3.96665  -0.538119  -1.49696   -0.150523    -0.301981    0.0913613 
H  7.42355   2.19086   -1.32799    0.0120478   -0.0850361  -0.0518823 
H  6.12613   2.4453    -0.162103   0.0658401   -0.160518   -0.464517  
H  6.06288   3.24824   -1.74891   -0.0671674   -0.675105    0.0105258 
H  6.78566  -0.543403  -2.52397   -0.094894    -0.397396    0.427467  
H  5.58896   0.185078  -3.60705    0.217977     0.104015    0.342582  
H  7.0952    0.997636  -3.17903    0.390313     0.538934   -0.392591  
H  3.93011   2.58849   -0.334736  -0.00447537   0.628888    0.242203  
H  1.68255   1.91336    0.345384   0.110463     0.0427193  -0.191348  
H  0.347538 -1.58633   -0.250441   0.178818    -0.316659   -0.0121851 
H -0.301693  1.21567    0.67727   -0.000812247  0.164123    0.1754    
H -1.20412  -2.45892    0.885392  -0.27733      0.23018     0.219288  
H -3.3408   -3.22058    1.95001    0.224506    -0.00105426 -0.168561  
H -4.57094   0.815913   2.40798    0.260832    -0.35679    -0.216013  
H -2.46526   1.60615    1.51634    0.159263     0.0471951  -0.2038    
H  2.41151  -1.94098   -1.31079   -0.224314    -0.474097   -0.0251526 
H  4.61389  -1.25081   -1.98882   -0.141406     0.00412211 -0.0114398 
36
Energy=-233.125256064 Properties=species:S:1:pos:R:3:forces:R:3
C  5.50803   3.68896   -1.6735     0.788366  -0.0492565   0.0759777 
N  4.62521   3.49102   -0.540414   0.0530016  0.273785   -1.326     
C  4.71722   4.41648    0.534325   0.37202    0.20478     0.663879  
C  3.8255    2.39394   -0.483707  -0.82317   -0.535078    0.788014  
C  3.98894   1.22524   -1.23612   -0.0102059  0.0593981   0.652824  
C  3.22351   0.095043  -1.00972   -0.557321  -0.400699   -0.5538    
C  2.15579   0.0996643 -0.126981  -1.43876    1.42504     0.437265  
C  1.0374   -0.800264   0.213924   0.350934  -1.91997    -1.03924   
C -0.242818 -0.908949  -0.208763   1.52744    1.07496     0.221416  
C -1.18439  -1.92121    0.170777  -0.469379  -0.534519   -0.30176   
C -1.16497  -2.62397    1.37631    0.790654   0.412773    0.40964   
C -2.11452  -3.56234    1.68217   -0.254382  -0.488692    0.370519  
C -3.07996  -3.89734    0.751313  -0.143122   0.429041   -0.449894  
N -4.06449  -4.8988     1.04684    0.451294   0.303062   -0.326351  
O -4.36293  -5.07329    2.20612   -0.0917447 -0.140907    0.163017  
O -4.50306  -5.50679    0.0946235 -0.3332    -0.190264    0.00260394
C -3.11079  -3.21807   -0.472603  -0.93446   -0.779153   -0.118262  
C -2.1926   -2.25344   -0.757937   0.15301    0.464521    0.293481  
C  1.95007   1.27114    0.607711   1.02071    0.987089   -0.40323   
C  2.76992   2.37088    0.448962  -0.0761334  0.00285888  0.0866873 
H  5.2506    2.99967   -2.47607   -0.104406   0.192379    0.0435444 
H  6.5441    3.44732   -1.36531   -0.134609   0.118131   -0.152605  
H  5.54476   4.71216   -2.11906   -0.443729  -0.51386     0.660372  
H  3.77371   4.73714    0.964175  -0.255128  -0.194997   -0.0513912 
H  5.34938   4.03311    1.36099   -0.185218   0.0301628  -0.227631  
H  5.16148   5.31672    0.165478   0.506391   0.577534   -0.252292  
H  4.78866   1.19958   -1.93443    0.352587  -0.366411   -0.455063  
H  3.38642  -0.778131  -1.63064    0.0744383  0.0109535   0.0619886 
H  1.43728  -1.62346    0.776967  -0.16374   -0.536191    0.577578  
H -0.61844  -0.162796  -0.888517  -0.0708347  0.143988   -0.21134   
H -0.381701 -2.40015    2.10467   -0.305193  -0.0215484  -0.225618  
H -2.1583   -4.0879     2.62827    0.247925   0.137285    0.012234  
H -3.91145  -3.44988   -1.1843     0.37474    0.00221868  0.30374   
H -2.30383  -1.71195   -1.68285    0.24018    0.0827292  -0.0625945 
H  1.16119   1.33521    1.32103   -0.433132  -0.0150586   0.259674  
H  2.56497   3.26539    1.02046   -0.0758196 -0.246091    0.0726119 
36
Energy=-233.002420148 Properties=species:S:1:pos:R:3:forces:R:3
C  0.947753  -3.06382    5.0173   -0.130127   -0.216833   0.744076 
N  1.82404   -2.12292    4.34701  -0.831866   -1.21376    0.466111 
C  2.83456   -1.50704    5.13494   0.902283   -0.410291   0.22322  
C  1.57051   -1.7855     3.05543   0.583716    0.892806  -0.768015 
C  0.35752   -1.97874    2.38459   0.368321    0.218789   0.0555538
C  0.131278  -1.46903    1.11829  -0.166574   -0.573598  -0.71751  
C  1.1376    -0.864361   0.382788  1.61283     2.32852    0.65047  
C  1.15496   -0.089857  -0.878031 -1.65603    -1.02395   -0.962984 
C  1.2967     1.18403   -1.30993   0.196012   -1.10453    1.4334   
C  1.00067    1.67875   -2.62192   0.585675    0.294327  -0.447137 
C  0.28673    0.970164  -3.58927  -0.257103   -0.790598   0.381587 
C -0.0131399  1.51383   -4.81002  -0.232797   -0.0837995 -0.563014 
C  0.465787   2.76651   -5.14501   0.141639    0.422354   0.42693  
N  0.183337   3.33692   -6.43125   0.36814    -0.195602   0.570497 
O -0.787797   2.93216   -7.02833  -0.138773   -0.0146128 -0.222228 
O  0.967469   4.17416   -6.82225  -0.064531    0.276857  -0.311599 
C  1.19886    3.49121   -4.19752  -0.0286772   0.785133  -0.90167  
C  1.45852    2.9673    -2.96744  -0.301563   -0.220965   0.360599 
C  2.37033   -0.695749   1.02028  -0.0147045  -0.471872   1.499    
C  2.57131   -1.12275    2.31799   0.134344   -0.209164  -0.41831  
H -0.0484971 -2.63238    5.10018  -0.286744   -0.0210531  0.102776 
H  1.31016   -3.23088    6.05053  -0.0757951   0.121002  -0.542861 
H  0.830049  -4.0755     4.55964   0.417232    0.814693  -0.126583 
H  2.51078   -0.806274   5.89776  -0.680136   -0.051832   0.28174  
H  3.48608   -2.25893    5.62498  -0.290961    0.203464  -0.195808 
H  3.43954   -0.921789   4.47517   0.569339    0.290756  -0.0740425
H -0.426886  -2.4565     2.91778  -0.578875   -0.302334   0.0532676
H -0.823713  -1.65919    0.642533 -0.0569054   0.185909   0.135027 
H  0.906461  -0.830719  -1.61556  -0.431585   -0.0346721 -1.00428  
H  1.67925    1.91541   -0.61808  -0.113757    0.252404   0.238435 
H -0.0615644 -0.0385576 -3.35414   0.0597161   0.394343  -0.0882676
H -0.608503   1.01145   -5.5626    0.0524947  -0.201446   0.188937 
H  1.5291     4.50546   -4.44959  -0.0921558  -0.474388   0.0272578
H  1.96426    3.59367   -2.25125   0.129008   -0.156682   0.160109 
H  3.18091   -0.217531   0.520747  0.309166    0.227318  -0.301062 
H  3.5455    -0.993063   2.76845  -0.00025565  0.0633075 -0.353626 
36
Energy=-232.903351847 Properties=species:S:1:pos:R:3:forces:R:3
C  6.05725  -2.70139   2.10331    -0.395722   -0.476748   0.40101   
N  5.63997  -1.61666   1.23701     0.340121   -1.19383    1.10691   
C  6.64692  -0.684784  0.864283    0.770663   -0.0561275 -0.553975  
C  4.32302  -1.44812   0.947976   -0.467049    0.986311  -0.576473  
C  3.25441  -2.02193   1.64621     0.00697195  0.371277  -0.213773  
C  1.9397   -1.67925   1.38432    -0.716752   -0.69251   -0.247031  
C  1.59527  -0.859993  0.321553    0.529585    3.179     -1.75528   
C  0.37079  -0.179685 -0.188623   -1.33945    -2.16642    1.3231    
C -0.054577  0.97216  -0.755845    1.61768    -0.837844   0.0263141 
C -1.40357   1.35619  -1.05632    -0.292693    0.24952    0.0218212 
C -2.47094   0.460743 -1.1367      0.274232   -0.799825   0.261028  
C -3.76127   0.886576 -1.30829    -0.654114   -0.114871  -0.121106  
C -4.02671   2.23069  -1.4919      0.546545    0.712073  -0.13688   
N -5.36639   2.69265  -1.71931     0.498728   -0.267471   0.397214  
O -5.53578   3.63905  -2.45352    -0.0372399   0.124765  -0.033239  
O -6.22813   2.089    -1.11786    -0.512635   -0.0653993 -0.0986704 
C -2.97055   3.1479   -1.43203    -0.905102    0.693755  -0.272541  
C -1.69316   2.72723  -1.21685     0.324674   -0.344844   0.214159  
C  2.64699  -0.306199 -0.414403    2.00788    -0.486849   0.583123  
C  3.96389  -0.575033 -0.0976762  -0.279075   -0.0475537 -0.40505   
H  7.08749  -2.97777   1.88479     0.0428641   0.117321  -0.0628377 
H  5.43849  -3.60012   1.91297     0.219224    0.424216  -0.00063959
H  5.99582  -2.50601   3.20097    -0.0340565   0.230699  -0.608151  
H  6.842     0.132328  1.55135    -0.0954018  -0.0309852  0.696255  
H  7.61448  -1.18421   0.653666   -0.52116     0.0792132  0.150308  
H  6.3175   -0.205268 -0.0331471   0.256793    0.279392  -0.664218  
H  3.48838  -2.66921   2.45499    -0.138342   -0.412849   0.495609  
H  1.15198  -2.16406   1.94909     0.0534701   0.140798   0.165855  
H -0.371447 -0.932453  0.00374144 -1.30557     0.0497984  0.192473  
H  0.686936  1.68128  -1.08327     0.183796    0.438034   0.283137  
H -2.27075  -0.608811 -1.03625    -0.0939705   0.391191  -0.0213768 
H -4.61704   0.222754 -1.32325     0.223326   -0.181435  -0.027616  
H -3.19463   4.21684  -1.52395     0.0636876  -0.472567  -0.0497725 
H -0.928474  3.47855  -1.1082      0.230051   -0.108973  -0.0539337 
H  2.45382   0.351127 -1.23041    -0.0927767   0.20291   -0.323822  
H  4.74824  -0.14416  -0.704225   -0.309182    0.086818  -0.091932  
36
Energy=-232.565253869 Properties=species:S:1:pos:R:3:forces:R:3
C  2.81889     4.96622   -2.83342    -0.124991   0.255179   -0.567811  
N  2.61195     4.47822   -1.48413    -0.0720148  0.0390749  -1.93627   
C  2.84226     5.39493   -0.422443   -0.522414   0.110819    1.02693   
C  2.33175     3.16306   -1.28881    -0.145564  -0.611232    1.1389    
C  2.52974     2.13918   -2.22218     0.180365  -0.00555135  0.588043  
C  2.36301     0.805583  -1.89325    -0.509006  -0.685129   -0.325655  
C  1.85156     0.413215  -0.666972   -1.76193    0.754935    2.09465   
C  1.38877    -0.825959   0.00503975  0.349514  -2.1996     -1.47458   
C  0.212635   -1.3155     0.459444   -0.321783   1.87839    -1.43862   
C -0.230523   -2.60185    0.956287    1.87379   -0.84197     1.01841   
C -1.09924    -3.52936    0.379558   -0.259176   1.0115     -0.874072  
C -1.24288    -4.79555    0.881425   -0.441151  -0.428615    0.20999   
C -0.580893   -5.15919    2.03915     0.383069   0.356119    0.164895  
N -0.749733   -6.47304    2.59128     0.27354    0.681133   -0.0290974 
O -1.63011    -7.16974    2.14075    -0.0671256 -0.243197   -0.0112203 
O  0.00872373 -6.76788    3.48935    -0.0232256 -0.45783     0.213879  
C  0.284077   -4.24074    2.64628     0.135754  -1.02675     0.815965  
C  0.460259   -2.99656    2.12094     0.019908  -0.182287   -0.314951  
C  1.60956     1.42407    0.267939    0.332249   1.66136    -0.667685  
C  1.86137     2.74937   -0.0269665  -0.074643  -0.0628434   0.168233  
H  3.50367     5.81243   -2.81046     0.106298  -0.0095458   0.00149253
H  1.86538     5.33867   -3.25639     0.193828  -0.135052    0.0944644 
H  3.22517     4.23547   -3.57352    -0.232853   0.416956    0.87509   
H  2.85092     6.45018   -0.675767   -0.414657  -0.052146   -0.575738  
H  2.10343     5.25156    0.392141    0.347419   0.3059     -0.448254  
H  3.8172      5.20862   -0.0241909   0.885318  -0.218099    0.663138  
H  2.90403     2.41252   -3.17771     0.126527  -0.239224   -0.599172  
H  2.51953     0.0558199 -2.65998     0.0967469  0.0365485   0.00983047
H  2.20498    -1.51927   -0.0827575   0.308801  -0.907275    0.33604   
H -0.651981   -0.674318   0.42442    -0.252916   0.718719   -0.265471  
H -1.66214    -3.24144   -0.511706    0.270843  -0.101352    0.202318  
H -1.86841    -5.55499    0.428448   -0.0638357  0.260549   -0.148555  
H  0.847527   -4.55358    3.53282    -0.33291    0.0955894  -0.330395  
H  1.19027    -2.35412    2.58504    -0.0870792  0.227012   -0.0798011 
H  1.23809     1.1904     1.23885    -0.221188  -0.134696    0.385945  
H  1.64108     3.5035     0.715681    0.0444945 -0.267383    0.0791463 
36
Energy=-232.824782238 Properties=species:S:1:pos:R:3:forces:R:3
C  6.99943   0.184202   0.805062   0.380051   -0.230827   -0.845151 
N  5.84948  -0.380197   1.48384    1.50613     0.256267   -0.497964 
C  6.12787  -1.09488    2.68093    0.164099    0.364458    0.993745 
C  4.61785  -0.329095   0.912192  -1.06948    -0.527594    0.246055 
C  4.35517  -0.0748307 -0.438756  -0.122867   -0.464596    0.355449 
C  3.08395  -0.191253  -0.972534  -0.374704    0.724022   -0.259916 
C  1.9747   -0.42374   -0.175796   0.00213569  0.612775    1.30036  
C  0.528601 -0.367806  -0.402353  -1.00086     0.498863   -1.88442  
C -0.304867  0.682815  -0.578284   2.00117    -0.849319    1.02954  
C -1.72233   0.645207  -0.808803  -1.01249    -0.167624   -1.044    
C -2.68834   0.0212836 -0.0181687  1.03376    -0.250132    0.619174 
C -4.01763   0.0442285 -0.347081  -0.922334   -0.0582799  -0.16386  
C -4.42606   0.624819  -1.53321    0.844228    0.517569   -0.194293 
N -5.81056   0.635282  -1.91094   -0.0839372  -0.242111   -0.0295532
O -6.55864   1.36197   -1.29797   -0.0200594  -0.0622218  -0.0335754
O -6.11899  -0.117423  -2.80929   -0.14868     0.176087   -0.056783 
C -3.47363   1.24323   -2.35222   -1.27143     0.146748   -0.569134 
C -2.15752   1.25858   -2.00202    0.268903    0.145129    0.61999  
C  2.21021  -0.642256   1.1848     1.23834    -0.0341444   0.0730866
C  3.48918  -0.616467   1.70476   -0.212144    0.0777688  -0.0817298
H  7.04879   1.26009    0.964921   0.00329067  0.219118    0.10765  
H  6.89273   0.0282773 -0.286321   0.257135    0.0273794   0.462311 
H  7.99574  -0.235064   1.08505   -1.02552    -0.00892249  0.121869 
H  6.52654  -2.09887    2.57664    0.393154   -0.22196    -0.585792 
H  6.8111   -0.530236   3.34752   -0.272316   -0.129271   -0.377282 
H  5.19869  -1.22916    3.19319   -0.242618   -0.0836571   0.672747 
H  5.18521   0.124829  -1.07044    0.199139    0.194192   -0.613025 
H  2.9375    0.0287007 -2.02358    0.0452985  -0.101464    0.0193045
H  0.141466 -1.34263   -0.635641  -0.495913   -0.464034    0.278327 
H  0.102209  1.67547   -0.484387   0.171448    0.277216   -0.0415206
H -2.37453  -0.47919    0.901161  -0.0785692   0.204135   -0.293965 
H -4.79766  -0.384885   0.269881   0.28917    -0.102098    0.169054 
H -3.81108   1.7491    -3.2641     0.150411   -0.29436     0.333571 
H -1.47693   1.80899   -2.63041    0.236184   -0.132526    0.0340865
H  1.4046   -0.849812   1.85053   -0.455134   -0.0186113   0.252215 
H  3.62766  -0.769353   2.766     -0.374994    0.00202525 -0.116564 
36
Energy=-232.653487959 Properties=species:S:1:pos:R:3:forces:R:3
C  6.70975  -2.20602    0.500134   0.514911  -0.357128    0.472801  
N  5.93677  -0.99047    0.666031   0.953247  -1.82308    -0.503633  
C  6.62675   0.131458   1.20095   -0.0270409  1.13569    -0.533446  
C  4.60295  -0.999503   0.406936  -0.695093   0.902041    0.10252   
C  3.7957   -2.13969    0.322939  -0.299516   0.518594    0.194725  
C  2.4194   -2.05613    0.207683  -0.642834  -0.438325   -0.578632  
C  1.77319  -0.844695   0.0229475 -0.375003   3.87221    -0.211404  
C  0.396042 -0.286129  -0.139269  -1.00823   -2.95273    -0.38488   
C -0.251052  0.842016  -0.510727   2.12085   -0.73117    -0.366119  
C -1.65802   1.08401   -0.686891  -0.88112   -0.032869    0.823241  
C -2.52959   0.265002  -1.40602    0.706172  -0.726429   -0.180638  
C -3.88552   0.456637  -1.38503   -0.659428  -0.019623   -0.313821  
C -4.42054   1.53511   -0.70573    0.411922   0.708776    0.45402   
N -5.83444   1.78164   -0.707073   0.610596  -0.452484    0.140402  
O -6.23089   2.87673   -0.379888  -0.114473   0.0979055  -0.00478903
O -6.52255   0.83437   -1.01995   -0.56405    0.00361831 -0.137656  
C -3.56527   2.38141    0.0102491 -1.02252    0.551131    0.154187  
C -2.22088   2.1637     0.0250467  0.369757  -0.286599   -0.125086  
C  2.56629   0.305831   0.0644951  2.33286   -0.322558    0.30731   
C  3.92962   0.230402   0.270475  -0.0286257  0.335126   -0.131214  
H  6.04218  -3.06424    0.442458   0.24923    0.0573365  -0.0687828 
H  7.34256  -2.35364    1.39712   -0.176432   0.0331553  -0.310086  
H  7.39528  -2.26401   -0.379351  -0.563975   0.5145      0.347276  
H  7.59786  -0.0502535  1.65009    0.0973184 -0.634662   -0.347453  
H  6.75441   0.922936   0.434633   0.122086  -0.18472     0.24311   
H  6.03559   0.531476   1.9974    -0.560076   0.574232    0.598581  
H  4.26693  -3.08387    0.442525  -0.188653  -0.686279   -0.0217197 
H  1.84551  -2.97263    0.135544   0.0304216 -0.0388468   0.149963  
H -0.203769 -1.16347    0.0191173 -1.33287   -0.196167    0.213671  
H  0.339698  1.69201   -0.808096   0.21585    0.457071    0.221798  
H -2.1169   -0.566315  -1.98283   -0.105761   0.242343    0.267758  
H -4.59259  -0.190619  -1.88936    0.256049  -0.0687685  -0.117797  
H -4.00081   3.20249    0.591143   0.138389  -0.329682   -0.315208  
H -1.61571   2.80076    0.648718   0.250638  -0.02007    -0.0866836 
H  2.13082   1.27184   -0.0471422 -0.0511224  0.296661   -0.028597  
H  4.51114   1.14177    0.274931  -0.0834812  0.00180205  0.0762785 
36
Energy=-233.528308437 Properties=species:S:1:pos:R:3:forces:R:3
C -0.332701   4.28976   3.56845   -0.340111  -0.442018   0.322677 
N  0.204735   4.28884   2.22216   -0.415324  -0.473453   1.09472  
C  0.351492   5.55338   1.59017    0.122758   0.261975  -0.934382 
C  0.434644   3.11514   1.57728    0.330453  -0.198279  -1.05174  
C -0.0862921  1.86828   1.94153   -0.0882228  0.059595  -0.534718 
C  0.0706754  0.747671  1.14523    0.317262  -0.253835   0.847892 
C  0.873338   0.759449  0.0161236  0.598691   0.380743  -0.26838  
C  1.26781   -0.372227 -0.786262  -0.686185  -1.64865   -0.126551 
C  1.36819   -1.6577   -0.377717  -1.1465     1.12201    0.458459 
C  1.69174   -2.85109  -1.11504    1.09556   -0.379313  -0.645504 
C  1.03089   -3.30235  -2.25837   -0.64096    0.846344  -0.0200984
C  1.51358   -4.33974  -3.01108   -0.148008  -0.584704  -0.370395 
C  2.64032   -5.02653  -2.59929    0.273636   0.253604   0.369844 
N  3.13683   -6.13504  -3.36364   -0.053372   0.484901   0.581854 
O  2.49943   -6.48958  -4.32875    0.0313524 -0.167672  -0.222351 
O  4.16125   -6.63886  -2.95687    0.22227   -0.389755  -0.257545 
C  3.31229   -4.60353  -1.44609    0.701412  -0.926829  -0.326752 
C  2.8563    -3.5434   -0.722764  -0.315998   0.317546  -0.0113279
C  1.43595    1.9873   -0.344829  -0.516835   0.682014   0.583309 
C  1.20632    3.128     0.398724   0.228507  -0.179262  -0.141155 
H  0.326894   4.83773   4.23941    0.126781   0.183708   0.0162706
H -0.386778   3.25185   3.95136    0.10861    0.683858  -0.179262 
H -1.35542    4.72139   3.68905    0.560944  -0.129749  -0.491277 
H  1.18511    6.16332   1.92309    0.575174  -0.189104   0.252769 
H  0.433182   5.44573   0.489397  -0.187332   0.0857625  0.659778 
H -0.513438   6.14517   1.80351   -0.857884   0.423184   0.0633838
H -0.690801   1.82534   2.81363   -0.420317  -0.385644   0.394362 
H -0.344951  -0.194496  1.48301   -0.121366   0.118432  -0.0624494
H  1.41342   -0.179844 -1.83334    0.421334   0.206754  -0.246319 
H  1.09092   -1.89158   0.636344   0.278162   0.143513   0.516739 
H  0.114685  -2.79625  -2.57227    0.351721  -0.076916   0.0842523
H  1.05399   -4.68074  -3.93071   -0.198355   0.17027    0.117799 
H  4.23546   -5.11776  -1.15519   -0.440461   0.152394  -0.136161 
H  3.44934   -3.21427   0.114506  -0.174715   0.139476   0.157063 
H  2.04482    2.07261  -1.21504    0.327052  -0.0816316 -0.39826  
H  1.67667    4.05395   0.0984674  0.0802661 -0.209267  -0.0965453
36
Energy=-232.529267724 Properties=species:S:1:pos:R:3:forces:R:3
C  7.11983  -0.641085 -0.23037    0.592086  -0.105471   -0.200754 
N  6.08437   0.357039 -0.0478267 -0.225251  -1.40211    -0.439459 
C  6.46728   1.6581    0.37728    0.433094   0.350288    0.560641 
C  4.78172  -0.01341  -0.158136  -1.07067    0.60251     0.208171 
C  4.30016  -1.3267   -0.112576  -0.388784   0.436396    0.176611 
C  2.94623  -1.60987  -0.0786007 -0.576983  -0.615602   -0.627897 
C  1.9882   -0.62123  -0.233716  -1.33235    3.63774     0.21042  
C  0.502567 -0.464638 -0.187247  -0.148623  -2.89028    -0.0578477
C -0.475744  0.467038 -0.121576   2.60567   -0.291109    0.534736 
C -1.88363   0.257239  0.0805482 -1.09693   -0.551144   -1.04954  
C -2.5143   -0.296955  1.1953     1.15551   -0.0507156   0.441018 
C -3.87345  -0.455307  1.25344   -0.637276  -0.330326    0.145715 
C -4.65334  -0.140608  0.156381   0.329943   0.203401   -0.362255 
N -6.07454  -0.336165  0.195459   0.51841    0.205723   -0.301627 
O -6.50962  -1.21714   0.901159  -0.135394  -0.00837042  0.154241 
O -6.72509   0.404422 -0.509542  -0.423388  -0.0298732  -0.054496 
C -4.0423    0.401776 -0.980625  -1.27708    0.188441   -0.255117 
C -2.69546   0.600309 -1.02064    0.179588   0.318012    0.438697 
C  2.44934   0.6957   -0.320251   2.35208    0.294868    0.0561453
C  3.79747   0.989044 -0.262969  -0.31986    0.177479   -0.235963 
H  7.83982  -0.563895  0.582753   0.112455  -0.0565651   0.168071 
H  7.67569  -0.446362 -1.16841   -0.195955  -0.00824376  0.201684 
H  6.79092  -1.70713  -0.277163  -0.01778    1.14086     0.089928 
H  5.83357   2.47162   0.0390233 -0.230806  -0.207183   -0.031796 
H  6.54642   1.73122   1.48107   -0.0740374 -0.0883812  -0.269542 
H  7.42719   1.87683  -0.0405148  0.860401   0.102405   -0.181269 
H  5.01337  -2.10717  -0.0123453  0.0304583 -0.670559    0.0442087
H  2.63065  -2.64638  -0.054817   0.0466974 -0.0170894   0.178737 
H  0.195197 -1.4889   -0.292049  -1.23718   -0.65184     0.381113 
H -0.191629  1.5053   -0.15609   -0.0407966  0.397622    0.0234125
H -1.90553  -0.590534  2.05398   -0.164555   0.153423   -0.280935 
H -4.39857  -0.833603  2.12198    0.288553  -0.05758     0.0615935
H -4.67246   0.699848 -1.82641    0.222089  -0.243651    0.348665 
H -2.28499   1.08623  -1.89038    0.259567  -0.131808   -0.0301182
H  1.76545   1.50696  -0.417289  -0.145746   0.267102   -0.0849735
H  4.11516   2.01833  -0.354641  -0.247145  -0.0683754   0.0397777
36
Energy=-233.472584284 Properties=species:S:1:pos:R:3:forces:R:3
C  2.7024    -0.389527   5.58645   -0.628494    0.351751    0.41479  
N  3.37956    0.0835265  4.39489   -0.180017   -0.762453    0.91225  
C  4.57367    0.831583   4.58047    0.367156    0.799351   -0.236776 
C  2.82193   -0.099892   3.16944    0.247036    0.284978   -1.01892  
C  1.47878   -0.405147   2.92153    0.239848    0.218855   -0.0873355
C  0.956318  -0.425052   1.64046   -0.272922   -0.468448    0.2766   
C  1.76021   -0.287529   0.520583   0.342262    1.25429     0.0170072
C  1.29848   -0.205444  -0.849801  -0.822137   -0.533925   -0.542549 
C  0.274859   0.479101  -1.40929    0.666098   -0.214746    0.982694 
C -0.275337   0.279867  -2.71747   -0.134006    0.519912   -0.461458 
C  0.112767  -0.743262  -3.58358    0.567284   -0.479901    0.486675 
C -0.492539  -0.932157  -4.79752   -0.145524   -0.276915   -0.654782 
C -1.46055   -0.046301  -5.23227   -0.0868564   0.770984    0.489403 
N -2.07199   -0.20263   -6.52128   -0.10375    -0.123775    0.345835 
O -2.01097    0.715729  -7.30634   -0.066586    0.0314329   0.0285458
O -2.62806   -1.26416   -6.70201   -0.0100789  -0.171295   -0.364728 
C -1.85596    0.998596  -4.38836   -0.666767    0.157852   -1.08164  
C -1.28447    1.15904   -3.16253    0.156116   -0.338702    0.443523 
C  3.11396   -0.0203303  0.745085   0.0980881  -0.189178    0.913816 
C  3.62085    0.090243   2.02479    0.105154   -0.16241    -0.186109 
H  2.28504   -1.38121    5.41945    0.0617022  -0.127418   -0.0781465
H  1.84986    0.282787   5.80551    0.152227   -0.156035    0.120774 
H  3.30811   -0.442023   6.52302   -0.0496992   0.164793   -1.05471  
H  5.47502    0.397496   4.15982    0.104332   -0.323188   -0.390507 
H  4.48015    1.86228    4.18187   -0.00612511 -0.342617    0.067452 
H  4.77387    0.897054   5.62902   -0.00259776  0.206984    0.698785 
H  0.84223   -0.53431    3.76174   -0.55106    -0.195043    0.347278 
H -0.0888589 -0.678856   1.50739    0.0251361   0.179693    0.0296382
H  1.82373   -0.899657  -1.47969    0.256519   -0.216682   -0.350883 
H -0.174133   1.27606   -0.840822  -0.268881   -0.00279335  0.241048 
H  0.906998  -1.42572   -3.27124   -0.347926    0.19635    -0.155037 
H -0.251092  -1.74611   -5.47013    0.232332   -0.0250094   0.22066  
H -2.66209    1.6649    -4.71623    0.406295   -0.231672    0.0818835
H -1.67451    1.93449   -2.52411    0.188497    0.0670096   0.155531 
H  3.78414    0.119763  -0.0713056  0.232251    0.0509687  -0.47519  
H  4.67754    0.276732   2.15664   -0.104908    0.0870017  -0.135407 
36
Energy=-232.72705915 Properties=species:S:1:pos:R:3:forces:R:3
C -1.00705    5.68686  -0.805648    0.916093   0.0947192 -0.0796667
N -2.07425    4.78709  -0.531346   -1.05484    2.53296    1.09707  
C -3.40746    5.36486  -0.533199   -0.540926  -1.68144   -0.781453 
C -1.88814    3.43132  -0.516474   -0.675971  -1.44707   -0.58134  
C -1.6149     2.77895   0.691271    0.0715259  0.578684  -0.838855 
C -1.29983    1.46722   0.657675    0.325481  -2.31039    1.03042  
C -1.4174     0.627917 -0.475563   -0.395387   2.4854     0.602117 
C -1.23278   -0.758048 -0.430676    0.0024742 -1.39242   -0.631811 
C -0.604371  -1.49378   0.497524   -0.257895   0.165032  -0.807643 
C -0.453761  -2.91641   0.523332   -0.514073  -0.107809   0.119894 
C -1.41733   -3.82647   0.0484779   1.09415    0.611147   0.478247 
C -1.19032   -5.15423   0.224261   -0.182793  -1.1543     0.0185228
C -0.0489224 -5.6246    0.905705   -1.64632    0.0985426 -0.613979 
N  0.0524793 -7.03892   1.15008     0.197062   0.94486   -0.672859 
O -0.635697  -7.78737   0.502018   -0.437925  -0.263204  -0.177032 
O  0.87452   -7.37297   1.95699     0.723888  -0.571708   0.907441 
C  0.855749  -4.71828   1.42787    -0.0317269 -0.891224  -0.47068  
C  0.661277  -3.38807   1.20674    -0.0217942 -0.0619186  0.0419   
C -1.86047    1.27397  -1.63184     0.200638   0.183719  -0.14334  
C -2.08924    2.63834  -1.67506     1.09132   -0.0817712  1.50357  
H -0.456116   5.32154  -1.68762    -0.120982   0.607198  -0.274555 
H -0.30275    5.58416   0.00773852  0.658523   0.343556   0.522201 
H -1.29851    6.7685   -0.867454    0.054163  -1.27124   -0.207552 
H -3.55141    6.41662  -0.367057    0.736712   0.268153   0.0893075
H -3.76152    5.08517  -1.50882    -0.994363   0.496794  -1.02197  
H -4.09902    4.84057   0.122378    0.212887  -0.160348   0.624781 
H -1.61036    3.30579   1.61683     0.161336   0.420793   0.304019 
H -1.01574    0.964015  1.60172    -0.182995   0.355529  -0.506726 
H -1.62421   -1.23597  -1.31799    -0.169774  -0.41225    0.012878 
H -0.0417879 -0.990523  1.23047     0.404672   0.586287   0.909664 
H -2.32452   -3.47523  -0.358151   -0.635032   0.298003  -0.501828 
H -1.94811   -5.84922  -0.142787    0.407342  -0.0388459  0.217598 
H  1.69252   -5.17786   1.89049     0.700072   0.192065   0.596349 
H  1.34124   -2.66386   1.58243     0.555017   0.297238   0.269028 
H -1.93336    0.709523 -2.54229    -0.177294  -0.188598  -0.253552 
H -2.21983    3.10689  -2.60848    -0.473254   0.473863  -0.780155 
36
Energy=-231.226568279 Properties=species:S:1:pos:R:3:forces:R:3
C -6.74649   1.30761   0.382979  -0.115258   0.800829  -0.427754 
N -5.92185   0.414838  1.12274   -2.13631    0.329516   1.10791  
C -6.60229  -0.429639  2.08994    1.51974   -1.04395   -0.227134 
C -4.62848   0.173622  0.745946   1.13864   -1.44649   -0.236348 
C -3.58606   0.906346  1.32506   -0.864486  -0.317046  -0.523515 
C -2.33802   0.746221  0.837425   2.56493    0.169923   0.0815503
C -1.94256  -0.254463 -0.0816575 -2.18854    1.03154    1.00529  
C -0.611136 -0.488047 -0.441857   2.28681   -0.876129  -0.968662 
C  0.448328  0.324632 -0.320023   1.59538    3.1278     1.25604  
C  1.98261   0.405206 -0.288559  -2.41252   -2.71924   -2.17492  
C  2.93402   1.38564  -0.628751  -1.68826   -0.995254   0.460779 
C  4.15984   0.975396 -1.04643    1.36393   -0.277673  -0.180377 
C  4.47231  -0.392298 -1.18844   -0.352471   1.14247   -0.131742 
N  5.75512  -0.765614 -1.7241    -0.655261   0.500747  -0.21393  
O  5.78949  -1.50359  -2.67696   -0.154691  -0.54721   -0.121766 
O  6.70507  -0.231249 -1.22359    0.927856   0.351746   0.439206 
C  3.50685  -1.34451  -0.917006   1.19766    0.018582   0.210429 
C  2.29416  -0.940588 -0.4454     1.31155   -0.545973   0.145602 
C -2.97786  -1.08643  -0.5137    -0.147323   0.132746  -0.22967  
C -4.29284  -0.891635 -0.128214   0.735246   1.66535    0.396711 
H -6.2813    1.51457  -0.594588  -0.510688  -0.375713   0.0150811
H -6.69859   2.2531    0.904467  -0.483275   0.9        0.187141 
H -7.8263    1.00992   0.318832   1.0746    -0.0469482 -0.20664  
H -7.63649  -0.271993  2.33507   -0.18604    0.603292  -0.505223 
H -6.4594   -1.40819   1.66871   -0.620447  -1.25266   -0.0287245
H -6.05891  -0.501158  3.02938    0.225556   0.526129   0.369083 
H -3.76901   1.60911   2.1041    -0.274754   0.419867   0.196946 
H -1.52285   1.374     1.2455    -0.509197  -0.335393  -0.208276 
H -0.497008 -1.44757  -0.926874   0.294511  -0.393707   0.103714 
H  0.274628  1.32785  -0.0547932 -1.57248    1.48059    0.611208 
H  2.66693   2.40562  -0.633701  -0.17808    0.896569   0.101976 
H  4.88642   1.74537  -1.31327   -0.0417546 -0.422403   0.0590956
H  3.85625  -2.34046  -1.02377   -0.3296    -0.910751  -0.155725 
H  1.53254  -1.64408  -0.215133  -0.136117  -0.572537   0.0871196
H -2.76107  -1.84254  -1.24454    0.0725451 -0.339866  -0.119855 
H -5.05745  -1.40751  -0.635268  -0.751398  -0.678744  -0.174632 
36
Energy=-231.793782221 Properties=species:S:1:pos:R:3:forces:R:3
C -6.77588  -0.122785  -1.08624   -0.227603   0.290817  -0.356356 
N -6.00952  -0.833709  -0.121307  -0.227849  -1.62559    1.2366   
C -6.52647  -2.05062    0.496644  -1.75222    0.609447  -1.43659  
C -4.67263  -0.595448   0.0487251  1.95508   -0.479507  -0.197158 
C -4.24519   0.307899   1.0286    -0.443425  -0.453774  -1.01608  
C -2.93525   0.627615   1.0822     2.78291    0.757421   1.24971  
C -1.90543  -0.0245734  0.363462  -2.56332   -1.1664    -0.628766 
C -0.50772   0.0370494  0.558883   2.4124     1.08921    0.989062 
C  0.457005  0.226532  -0.352795   0.081408  -1.30225   -0.791898 
C  1.92158   0.352063  -0.401244  -0.575475   0.467401   2.7539   
C  2.69043  -0.253237   0.610996  -0.296933   0.891915  -1.07876  
C  3.96498   0.17867    0.796353   1.38007    0.236532   0.499426 
C  4.50382   1.23768    0.0370544 -0.658482  -0.817771   1.16158  
N  5.81774   1.72436    0.364996  -0.427071  -0.648564   0.14074  
O  6.089     1.88271    1.52908   -0.037936   0.0718535  0.41368  
O  6.57677   1.87009   -0.55211    0.605      0.437218  -0.80733  
C  3.71583   1.87009   -0.907216   1.19337   -0.637591   0.0596212
C  2.45569   1.40508   -1.13521   -0.474284  -0.417346  -0.223415 
C -2.34571  -1.04448   -0.483073  -0.450535   0.236573  -0.456086 
C -3.68805  -1.33432   -0.655733  -0.239499   1.76029    0.678405 
H -6.15131   0.059042  -1.97602   -0.47403   -0.407049  -0.212264 
H -6.94348   0.86242   -0.674568  -0.466577   0.703116   0.12183  
H -7.77894  -0.568669  -1.31813    1.19151    0.126152   0.0997473
H -6.13114  -2.50161    1.38817    0.749065   0.675678   0.174406 
H -7.52196  -1.68362    0.669118  -1.00038   -0.419919   0.962531 
H -6.69671  -2.85247   -0.218182   0.469991  -0.499442  -0.461002 
H -4.93576   0.771482   1.69377   -0.437881   0.30701    0.0668856
H -2.60386   1.39317    1.8097    -0.186119  -0.372409  -0.379736 
H -0.25391   0.0107972  1.60952    0.344246   0.430468   0.312978 
H  0.231499  0.0266207 -1.36084   -1.30831    0.494021  -1.44613  
H  2.2542   -0.964608   1.2555    -0.297226  -0.695737   0.371882 
H  4.54849  -0.294426   1.58862    0.0853506  0.321392  -0.28586  
H  4.22829   2.62875   -1.44316   -0.21275    0.740546  -0.571045 
H  1.82611   1.85823   -1.86065   -0.330075   0.438752  -0.454257 
H -1.62488  -1.55605   -1.0926     0.208395  -0.291314  -0.0138196
H -3.97902  -1.96224   -1.44878   -0.370828  -0.851154  -0.476425 
36
Energy=-231.716398999 Properties=species:S:1:pos:R:3:forces:R:3
C -6.5101    1.42988    1.26839     -0.156516     0.668008   -0.215834 
N -6.04388   0.305715   0.528258    -2.27354     -0.626452    1.29654  
C -7.0393   -0.48651   -0.173748     1.37508     -0.292783   -1.05632  
C -4.705     0.0972144  0.336261     1.30605     -0.648898   -1.18557  
C -3.98271  -0.678439   1.25035     -0.64692      0.881945   -0.585982 
C -2.64229  -0.753296   1.11363      2.97104     -1.08611     0.0530324
C -1.9073   -0.280448   0.000667785 -3.41281      0.588963    0.18337  
C -0.558481 -0.507953  -0.331103     3.49795     -0.531184    0.0762823
C  0.472505  0.327368  -0.138589    -0.175717     1.07758    -0.893997 
C  1.94049   0.437512  -0.344428    -0.688319    -3.16646    -0.536992 
C  2.51711  -0.0219386 -1.54382     -0.177095     0.453575    1.36017  
C  3.83584  -0.348037  -1.54039      1.26792     -0.296373   -0.403236 
C  4.61026  -0.281047  -0.363879    -0.744218    -0.580204   -1.40702  
N  5.96689  -0.758103  -0.412861    -0.740856     0.550254   -0.374292 
O  6.30635  -1.41432   -1.3657       0.0858749   -0.349899   -0.321843 
O  6.68486  -0.407523   0.481603     0.764703     0.0952424   0.917775 
C  4.01568   0.105965   0.823219     0.987928     0.413756   -0.694569 
C  2.70755   0.486613   0.814029    -0.369448     0.387857   -0.0920527
C -2.68039   0.340027  -0.983212    -0.214296     0.346342    0.291658 
C -4.04218   0.539668  -0.836979     0.232147    -0.262079    1.88826  
H -7.53778   1.63092    0.924398     0.197095    -0.115218    0.714083 
H -5.93826   2.26939    0.89904      0.346015     0.789339    0.226688 
H -6.40006   1.40932    2.38471     -0.290512    -0.321391   -0.736857 
H -8.07909  -0.423251   0.0896064   -0.0159656    0.519106    0.568615 
H -6.88784  -0.171773  -1.19033     -0.72387      0.12838    -1.21408  
H -6.78519  -1.54307   -0.21895      0.196568    -0.33446     0.558871 
H -4.46466  -1.16734    2.06457     -0.30567      0.024612    0.43491  
H -2.06019  -1.30848    1.87395     -0.299334     0.314677   -0.371683 
H -0.379253 -1.49671   -0.730075     0.289737    -0.376545    0.155194 
H  0.260773  1.34368    0.032459    -1.24932      1.27253     1.13867  
H  1.91567  -0.182279  -2.39486     -0.466658     0.0304454  -0.712669 
H  4.26939  -0.708991  -2.47513      0.159475     0.0646091   0.422218 
H  4.6939    0.154105   1.63753     -0.000670195  0.00834434  0.947428 
H  2.2209    0.800879   1.70419     -0.217857     0.0982715   0.666569 
H -2.18598   0.76171   -1.83794      0.115844    -0.0338889  -0.32939  
H -4.53962   1.18703   -1.50132     -0.623841     0.30811    -0.767945 
36
Energy=-230.980562852 Properties=species:S:1:pos:R:3:forces:R:3
C -5.29887     3.54405    -2.18238   -0.378742  -0.0378635  -0.425909 
N -3.88561     3.57206    -2.01828    0.828166   1.02917    -0.526469 
C -3.17425     4.8369     -2.12031   -0.910445  -0.00693864  1.5648   
C -3.2207      2.47931    -1.5317     1.28766   -0.80057     1.23094  
C -2.65316     1.55732    -2.41868   -0.769639   0.483419    0.615828 
C -2.12541     0.421441   -1.91637    1.44469   -2.31087     0.0238811
C -1.90636     0.160434   -0.542926   0.620246   3.09851    -0.778695 
C -1.02106    -0.847363   -0.0876437 -0.0176875 -2.56043     0.137367 
C  0.00227051 -0.901713    0.776989   0.57481    1.86919     2.89446  
C  0.660545   -1.87954     1.74211   -0.854631  -0.598822   -3.49343  
C  1.6104     -1.8808      2.7813    -1.30456    0.632934   -1.5364   
C  2.24726    -3.04554     3.06973    0.574917  -1.05824     0.456631 
C  2.01152    -4.22013     2.32598    0.363254   0.894447    0.522873 
N  2.78082    -5.39964     2.62428   -0.0482051  0.95851    -0.418707 
O  3.02885    -6.17417     1.73415   -0.238887  -0.364483   -0.400826 
O  3.19838    -5.47258     3.74624    0.388743  -0.378209    1.10606  
C  1.12701    -4.18886     1.26336    0.243951  -0.841747    0.75905  
C  0.44497    -3.03819     1.00462    0.371151  -1.5023      0.586121 
C -2.32765     1.17885     0.314988  -0.241674   0.0977939   0.0812175
C -2.97501     2.31251    -0.144836  -0.50534   -1.238      -1.47403  
H -5.68891     2.55136    -1.90432    0.105031   0.577026    0.389747 
H -5.46402     3.60421    -3.24882   -0.62653    0.29492    -0.684094 
H -5.8479      4.39829    -1.70537    0.429474  -0.74863     0.0216244
H -2.93132     5.26205    -3.07673   -0.185066  -0.346753   -0.777001 
H -3.87066     5.46451    -1.59444   -0.333352   1.37969    -0.0525393
H -2.28285     4.91241    -1.50174    0.277945  -0.682571   -0.0443796
H -2.67075     1.71817    -3.47133   -0.261532   0.105654   -0.446636 
H -1.7381     -0.341235   -2.61884   -0.169805   0.425588    0.335573 
H -1.36856    -1.75376    -0.5637    -0.0711983 -0.820699    0.203422 
H  0.465983    0.00165821  1.05242   -0.0857601  2.03006     0.146717 
H  1.87232    -0.979877    3.26239    0.116445   0.747012    0.545292 
H  2.98607    -3.03172     3.87345   -0.208996  -0.273714   -0.281328 
H  0.998952   -5.1318      0.794464  -0.260714  -0.420099   -0.826891 
H -0.250768   -2.98045     0.204249  -0.191271  -0.498288   -0.303251 
H -2.23234     1.03311     1.37447    0.23607    0.0313933   0.288499 
H -3.45247     2.94623     0.546762  -0.198522   0.833918    0.56048  
36
Energy=-230.87788186 Properties=species:S:1:pos:R:3:forces:R:3
C  0.348411  5.21514     -1.66335    -0.26695    1.06905    0.203572 
N  0.975946  4.34643     -0.723765    0.531584   0.0812862  0.277053 
C  1.90616   4.85771      0.278001    0.696593   0.563282  -1.81526  
C  0.491354  3.07796     -0.5531     -0.619298  -1.36608    1.25131  
C  1.00674   2.02642     -1.3196     -0.684915   0.952474   0.261322 
C  0.417578  0.815637    -1.23051    -0.272859  -3.15893    0.0484702
C -0.557895  0.45066     -0.272539    0.736013   2.64561    0.871716 
C -1.00077  -0.841735     0.091907   -0.387313  -3.04501   -0.817804 
C -2.2377   -1.2595       0.397209   -2.92453    0.660357   1.16467  
C -3.22029  -2.43832      0.474261    4.42303   -0.346353   0.405606 
C -4.05425  -2.89721      1.5116      1.07994    0.893557  -1.18889  
C -4.32779  -4.22621      1.57729    -0.490981  -1.12247    0.150993 
C -3.76057  -5.14292      0.66828    -0.723687   0.679427   0.767844 
N -4.03561  -6.54352      0.853935    0.724924   0.740306  -0.222076 
O -3.98164  -7.2908      -0.0907427  -0.030041  -0.0745554 -0.499553 
O -4.22439  -6.87308      1.99157    -0.50218   -0.603543   1.06857  
C -2.88832  -4.68862     -0.303991   -1.11228   -0.751091  -0.253232 
C -2.65378  -3.35064     -0.408665   -0.434184  -0.974528  -0.422825 
C -0.930105  1.47884      0.59636    -0.227753   0.71508   -0.33188  
C -0.436454  2.76603      0.473281    0.394944  -0.60618   -1.69012  
H  1.09438   5.966       -1.97092    -0.197585  -0.405819  -0.550022 
H -0.358291  5.77336     -1.06573    -1.02607    0.718771  -0.155693 
H -0.216503  4.75858     -2.51842     1.02057    0.0455589  0.88572  
H  1.80756   4.76072      1.34354    -0.885356  -0.466359   0.237721 
H  2.79399   4.35863     -0.0656457   1.18217   -0.439438   0.688431 
H  2.13362   5.90118      0.0721678  -0.407834   0.315605   0.027149 
H  1.81742   2.17762     -1.99354     0.19143    0.256434  -0.438543 
H  0.77753  -0.000614779 -1.88573    -0.159732   0.417754   0.316885 
H -0.199971 -1.56217     -0.00111128  0.0103417 -0.604119  -0.399154 
H -2.94227  -0.539668     0.701187   -0.464958   2.34832   -0.0644155
H -4.38655  -2.23221      2.25931    -0.395629   0.579383   0.579297 
H -4.97055  -4.57009      2.39006     0.211072  -0.143927  -0.357037 
H -2.54648  -5.45436     -0.953759    0.697843  -0.232167  -0.607527 
H -1.99911  -2.96434     -1.1504      0.43782   -0.0118099 -0.453751 
H -1.69694   1.28766      1.32316    -0.0311303 -0.080693   0.330156 
H -0.89586   3.54492      1.01194    -0.0929975  0.75081    0.731303 
36
Energy=-231.102228461 Properties=species:S:1:pos:R:3:forces:R:3
C -6.03457   3.18166   0.916483  -0.60326    -0.321565   0.536656  
N -5.13383   2.90449  -0.149737  -1.30532     1.92853   -0.489916  
C -5.19238   3.80742  -1.28862    0.961073   -1.49616   -0.546584  
C -4.07371   2.05945   0.0374003  2.05478    -0.0840622 -0.238706  
C -4.19239   0.70708  -0.303072  -0.269997    1.11598    0.629265  
C -3.18333  -0.129007  0.0190903  1.58781    -2.14705   -0.0762342 
C -1.91171   0.270733  0.494128  -2.18472     2.24167   -2.32181   
C -0.824357 -0.629941  0.475309   2.49926    -2.4711     1.08567   
C  0.155723 -0.941695 -0.384926  -0.736515   -0.175033  -1.48085   
C  1.37676  -1.7952   -0.631344  -1.34274    -0.640891   3.52242   
C  1.31141  -3.19081  -0.805021   0.181762    1.66465    0.21892   
C  2.39784  -3.93301  -0.467059   1.27532    -1.00096    0.0505621 
C  3.55099  -3.34318   0.0903724 -1.35852    -0.383756  -0.248251  
N  4.63096  -4.1895    0.525087  -0.543091   -0.300682   0.0768052 
O  4.70167  -4.46789   1.69609    0.0489325   0.237527   0.354442  
O  5.33918  -4.62766  -0.337994   0.631184   -0.233883  -0.592852  
C  3.57689  -1.97969   0.320028   0.806418   -1.00083   -0.615927  
C  2.51186  -1.22368  -0.0676636 -0.11142     0.12333   -0.362473  
C -1.76263   1.64928   0.661621   0.00274032 -0.19861    0.27131   
C -2.80378   2.53664   0.451084  -1.13323    -1.64425    0.343666  
H -5.7408    2.61146   1.81283    0.119611    0.635902  -0.102437  
H -6.97519   2.74047   0.618533  -0.9847      0.0604762  0.0833139 
H -6.21739   4.27146   1.11048    0.502797   -0.805775   0.0294229 
H -5.48857   4.83648  -1.20023   -0.0784494   0.26087    0.851151  
H -4.19429   3.73454  -1.68098    0.74307     0.600942  -0.453947  
H -5.7871    3.37165  -2.08821   -0.678746   -0.150387  -0.11713   
H -5.07287   0.327761 -0.766881  -0.536357   -0.0609825 -0.00551574
H -3.30235  -1.2102   -0.185827   0.0602114   0.584069   0.0731924 
H -0.881922 -1.13743   1.42825    0.746347   -0.560217   0.504663  
H  0.066234 -0.608715 -1.37895   -0.81974     1.69107   -1.30455   
H  0.411584 -3.64604  -1.1129    -0.696519   -0.3525    -0.347464  
H  2.33211  -5.0146   -0.600554   0.266115    0.285101   0.117244  
H  4.50166  -1.63608   0.710081   0.328223    0.816696   0.453877  
H  2.50134  -0.172269  0.0820311  0.0978589   0.638799   0.243217  
H -0.838222  2.02354   1.0594     0.362581    0.123154  -0.0947611 
H -2.7062    3.52997   0.785207   0.107237    1.01994   -0.0463966 
36
Energy=-231.663719109 Properties=species:S:1:pos:R:3:forces:R:3
C -4.49082   2.2872    -4.02681    0.331281   0.146402   -0.236846 
N -4.35399   0.933446  -3.6102    -0.802551  -1.38514    -0.0222989
C -4.96858  -0.146182  -4.3768    -0.823551   1.94595    -1.09601  
C -3.44487   0.552962  -2.66062    1.5791    -0.870584    0.643795 
C -3.82683   0.491837  -1.31553    0.310685   0.353579   -1.08337  
C -2.87811   0.248831  -0.387138   1.35666   -0.764181    2.5817   
C -1.55041  -0.15573   -0.662845  -1.88048    0.997265   -2.5204   
C -0.59042  -0.571831   0.269286   1.45393   -0.515628    2.07373  
C -0.128734  0.127862   1.31572   -2.40627   -0.809322    0.514889 
C  0.520107 -0.344222   2.55045    1.27342    0.102617   -0.762213 
C  0.169144 -0.572775   3.89459    0.101264   0.558362   -2.07229  
C  1.155    -0.897763   4.77087    0.897359  -0.321599    0.94698  
C  2.50617  -0.96085    4.37245   -1.63976    0.102681    0.777392 
N  3.49048  -1.20476    5.39327   -0.234429  -0.448735   -0.724805 
O  3.32167  -2.11707    6.16331   -0.350265  -0.131752    0.30601  
O  4.45615  -0.49437    5.35756    0.925291   0.626191    0.0977973
C  2.84632  -0.666848   3.06464    0.539425  -0.62944     1.08338  
C  1.85619  -0.394231   2.16938    0.50688   -0.356991    0.612542 
C -1.24493  -0.254235  -2.02213   -0.23362    0.206824   -0.260339 
C -2.15003   0.0918614 -3.01042   -0.78044    0.845237    1.42972  
H -3.84185   2.42673   -4.90671   -0.571087   0.393834   -0.420573 
H -4.03116   2.89435   -3.25983   -0.0399545  0.249271    0.3952   
H -5.53921   2.65964   -4.17136    0.787576  -0.634475   -0.112561 
H -5.00399  -1.17736   -4.07691    0.518423   0.137964    0.900401 
H -5.95794   0.273215  -4.40303   -1.34927   -0.604539   -0.242421 
H -4.68251  -0.128542  -5.42598    0.668443  -0.119634   -0.412892 
H -4.83253   0.674368  -1.01636   -0.425482   0.319605    0.0023074
H -3.16298   0.268185   0.682263   0.164328   0.00652034 -0.54968  
H -0.206573 -1.56419    0.0773691 -0.0774353 -0.349362    0.339436 
H -0.341701  1.15745    1.35539   -0.703567   1.19433     0.119376 
H -0.821474 -0.414315   4.21907   -0.880996  -0.0845154   0.218214 
H  0.870642 -1.06625    5.81142    0.336845  -0.0344632  -0.271537 
H  3.88228  -0.776721   2.86433    0.679049   0.263334   -0.632136 
H  2.07882  -0.175429   1.15422    0.407252   0.0296332  -0.524365 
H -0.243413 -0.51502   -2.30812    0.244891  -0.218722   -0.096814 
H -1.81131   0.198233  -4.00129    0.11706   -0.200513   -1.00132  
36
Energy=-230.866318682 Properties=species:S:1:pos:R:3:forces:R:3
C  4.18282  -0.233399  1.88491   0.364344     0.35088     0.836931
N  3.25504  -1.27086   1.57935   1.54525     -1.26482     0.177691
C  3.48011  -2.594     2.14637   0.0640769    0.149043   -1.74701 
C  2.0474   -0.965237  1.01264  -1.88234     -0.22029     0.141952
C  1.91845  -0.939385 -0.380771  0.296227     0.422184    1.08744 
C  0.757772 -0.501644 -0.912036 -2.36562      0.22829    -2.02173 
C -0.430602 -0.253016 -0.185111  1.39598     -1.29922     1.9884  
C -1.7488   -0.116521 -0.682637 -1.60476      0.875593   -2.41988 
C -2.80531   0.529868 -0.169091 -1.53481      1.16212     2.66393 
C -4.14437   1.23316  -0.440925  1.64043     -3.21459    -2.52647 
C -5.41544   1.09885   0.149382  1.93383     -0.00539818 -0.458633
C -6.51033   1.33302  -0.619892 -1.15304      0.45081    -0.634962
C -6.39668   1.65505  -1.98802  -0.116385    -0.241048    1.79462 
N -7.6144    1.79193  -2.74256   0.423135     0.350252   -0.345922
O -8.13676   2.87452  -2.83696  -0.00959005   0.216336    0.264885
O -7.98645   0.790279 -3.28729  -0.479958    -0.786734   -0.37412 
C -5.14498   1.71646  -2.57281  -1.23417      0.877427   -0.134777
C -4.04183   1.53667  -1.79377  -0.665061     0.626169   -0.489758
C -0.320313 -0.454749  1.1925    0.667188     0.344592    0.451452
C  0.877616 -0.79527   1.79642   0.666829     0.714682   -1.55783 
H  5.08947  -0.71804   2.28236  -0.000545669  0.371658   -0.644465
H  3.75313   0.267088  2.7411    0.0758212    1.03446     0.595595
H  4.38867   0.545872  1.10447  -0.192503    -1.08556     0.341187
H  3.32916  -2.85181   3.17849  -0.37596      0.602128    0.685363
H  2.84985  -3.19089   1.51241  -0.639141    -0.797529    0.128057
H  4.47487  -2.93882   1.87344   0.488415     0.229036    0.130966
H  2.72659  -1.21542  -1.01714   0.513044     0.0807458  -0.161746
H  0.675961 -0.414111 -2.0124    0.0631726   -0.0663504   0.537525
H -1.8096   -0.536586 -1.67702  -0.271767     0.324406   -0.636132
H -2.80865   0.730446  0.863735  1.40239      0.186737    1.88658 
H -5.50677   0.747003  1.13912  -0.0921132   -0.203529    0.8805  
H -7.49018   1.21932  -0.151964  0.198825     0.120535   -0.323957
H -5.17145   1.99838  -3.59518   0.574768    -0.0325106  -0.806811
H -3.06432   1.58824  -2.20584   0.421678     0.0455488  -0.453206
H -1.17015  -0.244748  1.8142   -0.218845    -0.188421    0.158243
H  0.959113 -0.734169  2.84404   0.101206    -0.357637    0.986072
36
Energy=-231.683963644 Properties=species:S:1:pos:R:3:forces:R:3
C -6.34462   1.94014   -1.92429   -1.125      0.084143   0.0853857
N -5.3747    2.3516    -0.964323  -0.332001   0.551401   0.314617 
C -5.69257   3.37481    0.0255303  0.352969   0.655776  -1.74557  
C -4.26574   1.57365   -0.769515   1.28718   -0.917105   1.38935  
C -3.10198   1.82276   -1.50607   -1.21351   -0.307102   0.188034 
C -2.07223   0.957685  -1.39524    2.38321   -0.778613  -0.0214715
C -1.978    -0.0815285 -0.439405  -1.90017    3.56822   -0.211157 
C -0.740566 -0.71572   -0.210619   1.62808   -2.12209    0.0707078
C  0.410913 -0.380564   0.38898   -2.59347   -0.614578  -0.0875189
C  1.48693  -1.2743     0.746129   0.928533  -0.107365  -0.257639 
C  1.56762  -2.31661    1.6891    -0.334647   1.49935   -1.26322  
C  2.75539  -2.95866    1.83871    1.28711   -0.658207   0.332742 
C  3.90059  -2.57218    1.11239   -1.55094   -0.522836   0.803782 
N  5.13562  -3.24893    1.4084     0.0951995  0.145275  -0.679607 
O  5.42667  -4.24793    0.799283  -0.222881  -0.249727  -0.0728938
O  5.82701  -2.70519    2.22375    0.548697   0.282298   0.735749 
C  3.82599  -1.50212    0.239517   0.752594  -1.19383    0.276455 
C  2.62435  -0.89024    0.0449859  0.157063  -0.215901   0.244095 
C -3.08702  -0.197848   0.401558   0.146486  -0.371888  -0.262404 
C -4.21315   0.593204   0.253984   0.760679   0.254432  -1.87287  
H -6.59464   2.80837   -2.55559    0.243317  -0.412755  -0.471796 
H -7.23255   1.78125   -1.32886   -0.99552   -0.538984  -0.0977588
H -6.15082   0.998335  -2.50236    0.312347   1.14994    0.585881 
H -5.94725   3.19709    1.05415   -0.0525033 -0.955314   0.352029 
H -4.79784   3.96638   -0.044755   0.654482   0.644795   0.804103 
H -6.44611   4.04714   -0.378299  -0.431164  -0.204286  -0.158613 
H -3.0358    2.64903   -2.17476   -0.213227   0.285147  -0.431828 
H -1.17707   1.11241   -2.02762   -0.481683  -0.062526   0.348159 
H -0.836296 -1.68338   -0.683284   0.503842  -0.910064   0.450933 
H  0.562103  0.629787   0.640587   0.0565122  1.07842    0.581138 
H  0.746426 -2.53164    2.3145    -0.764262  -0.324613   0.333594 
H  2.80649  -3.76077    2.57763    0.20818    0.185739  -0.294464 
H  4.73314  -1.31755   -0.278569   0.404793   0.7037    -0.549747 
H  2.52664  -0.0729783 -0.626222   0.139285   0.436467  -0.481427 
H -3.10514  -0.991499   1.12448    0.101339  -0.112889   0.368662 
H -5.0932    0.333473   0.769649  -0.740924   0.0555707  0.694587 
36
Energy=-234.065968941 Properties=species:S:1:pos:R:3:forces:R:3
C -2.61636   0.551372  4.24614  -0.388489   -0.0124087   0.0451967 
N -2.2419   -0.611684  3.47767   0.232084    0.287727   -0.377944  
C -2.97968  -1.83356   3.65321  -0.337376   -0.0476725  -0.336688  
C -1.35993  -0.481525  2.43139  -0.0919682  -0.222614   -0.096364  
C -0.360265  0.507455  2.41157  -0.0634284   0.105502   -0.185354  
C  0.539908  0.623542  1.37871  -0.150817   -0.484313   -0.42151   
C  0.524465 -0.282334  0.292727 -0.0136149   0.219253    0.184792  
C  1.48087  -0.236884 -0.793598 -0.347174   -0.076512    0.234456  
C  2.46741   0.660546 -0.960184  0.510548   -0.12386    -0.159234  
C  3.4756    0.651222 -2.00602  -0.126297    0.131985    0.090867  
C  3.43534  -0.19015  -3.13981  -0.13636     0.173471    0.583687  
C  4.4148   -0.134167 -4.09033   0.473457    0.419896    0.136332  
C  5.49533   0.749049 -3.92488  -0.387665   -0.107257   -0.0703641 
N  6.51333   0.817854 -4.91494   0.106165    0.319913    0.139943  
O  6.40476   0.104834 -5.88261  -0.099412   -0.566021   -0.636603  
O  7.43349   1.59876  -4.75959   0.0244882   0.107241    0.236975  
C  5.54588   1.60872  -2.83678   0.117308    0.192327    0.225779  
C  4.54405   1.56251  -1.89015  -0.0475981  -0.145906   -0.291233  
C -0.486392 -1.26033   0.314458  0.287735   -0.26319    -0.265056  
C -1.40035  -1.36382   1.33529   0.421487    0.423322    0.00778806
H -3.61294   0.391517  4.65351  -0.0231752  -0.137313    0.188003  
H -2.70666   1.44837   3.62716   0.258298   -0.0938141  -0.136672  
H -1.93102   0.763171  5.06976   0.0731565  -0.086279    0.016471  
H -4.0119   -1.82495   3.22797   0.512945    0.205661    0.19586   
H -2.43115  -2.63882   3.17453   0.00744893 -0.103574    0.0138292 
H -3.04038  -2.08368   4.70292  -0.126061    0.0986579   0.393935  
H -0.275857  1.22157   3.20623  -0.130767    0.0894104   0.313068  
H  1.27371   1.41557   1.40935  -0.0331403  -0.0840239   0.0356236 
H  1.37308  -1.02417  -1.5212   -0.0948836  -0.139508   -0.105852  
H  2.62102   1.42351  -0.213733 -0.0502394   0.126674    0.0244129 
H  2.62862  -0.895381 -3.25357  -0.072709    0.0452683  -0.0321779 
H  4.35956  -0.736903 -4.97069   0.0982373  -0.254911   -0.284705  
H  6.3802    2.30721  -2.77247  -0.271892   -0.206171    0.075203  
H  4.57121   2.24732  -1.05872  -0.00328347 -0.00260844  0.0889559 
H -0.554641 -2.00658  -0.482604  0.12788     0.408657    0.123585  
H -2.15607  -2.11332   1.24608  -0.254885   -0.197011    0.0449937 
36
Energy=-232.956313123 Properties=species:S:1:pos:R:3:forces:R:3
C  1.31835     0.472917  -5.86729  -0.250726    0.609864    0.319971  
N  0.627323   -0.321221  -4.87863  -0.180142    0.452674   -0.276433  
C  0.00487174 -1.54286   -5.31361   0.276248   -0.330824   -0.447534  
C  0.761325   -0.0538858 -3.53696  -0.0230557  -0.166997    0.117142  
C  0.981865    1.24675   -3.0496    0.0882036  -0.278657    0.16081   
C  1.09019     1.52103   -1.70661  -0.204301   -0.541937    1.24773   
C  0.945351    0.499135  -0.739668  0.262281   -1.99056    -0.0821705 
C  0.96674     0.494707   0.73013   0.401608    1.90046     0.419161  
C  1.45709    -0.332347   1.66924  -0.09413    -1.74768    -0.626925  
C  1.5717     -0.275425   3.13478  -0.349478    2.06279    -0.00387333
C  1.26002    -1.196      4.15966   0.0690736   0.195886   -1.53611   
C  1.41755    -0.861882   5.47477   0.281807    0.973396    0.348374  
C  1.86534     0.425554   5.81681   0.153725   -0.577076   -0.612807  
N  2.04473     0.779759   7.18197   0.433326    0.0569427   0.70803   
O  1.09        0.679619   7.91342  -0.581898   -0.192756    0.222769  
O  3.14222     1.14378    7.56099  -0.054553    0.0817892  -0.475013  
C  2.20789     1.34029    4.83118   0.28173     0.197364    0.257924  
C  2.06624     0.991129   3.50455  -0.0966623  -0.139828    0.67468   
C  0.737564   -0.800473  -1.23629  -0.0804182  -0.203798   -0.256223  
C  0.65096    -1.07938   -2.57899   0.0272948   0.483667   -0.0587649 
H  1.87529     1.24081   -5.3336    0.285784   -0.120686   -0.125721  
H  0.620639    1.02374   -6.50423  -0.179823   -0.1982     -0.18381   
H  2.00986    -0.0818371 -6.50523  -0.133461   -0.285244    0.171061  
H -0.485809   -1.50138   -6.31555   0.437388    0.446305    0.732474  
H  0.77961    -2.30214   -5.35559   0.169747   -0.583462   -0.295808  
H -0.720107   -1.88239   -4.58748  -0.342423    0.137607    0.086335  
H  1.08801     2.07585   -3.72033  -0.0472575   0.166034   -0.21195   
H  1.27903     2.53713   -1.3926   -0.0163699   0.0206224   0.0694849 
H  0.577268    1.45066    1.03887  -0.222043    0.361714    0.732538  
H  1.89768    -1.27039    1.37113  -0.0144908  -0.423138   -0.669568  
H  0.881221   -2.17192    3.90436   0.00903509 -0.0987234  -0.0946515 
H  1.22669    -1.57393    6.24803  -0.176858   -0.201708    0.279353  
H  2.59226     2.31142    5.14304  -0.111398   -0.240115   -0.19604   
H  2.35579     1.69298    2.74     -0.0732577   0.00778592 -0.0182561 
H  0.601031   -1.64197   -0.550666  0.149401    0.455091   -0.149497  
H  0.531342   -2.10199   -2.86321  -0.0939055  -0.288599   -0.226684  
36
Energy=-232.78296909 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81088   0.724937   1.72261    0.391685   0.403791    0.388344 
N  5.57361   1.46644    1.78119   -0.218628  -0.647589   -0.326713 
C  5.6003    2.87891    2.05034   -0.0476268  0.230168   -0.377803 
C  4.41779   0.88052    1.32263   -0.18553    0.144845   -0.153632 
C  4.20427  -0.508059   1.38641   -0.233324   0.14269    -0.296432 
C  3.03859  -1.09422    0.952595  -1.21732    0.227047   -0.402987 
C  1.97231  -0.312517   0.450392  -0.754556   2.09571    -0.461738 
C  0.601286 -0.630294   0.0187453  0.552309  -2.0763      0.158267 
C -0.399398  0.0179876 -0.601539  -0.294517   2.32263    -0.636017 
C -1.72702  -0.335847  -1.13781    0.848687  -2.3677      0.784001 
C -2.83253   0.411932  -1.60005    1.5236     0.197489    0.66809  
C -3.95631  -0.21081   -2.06402   -0.0744812 -1.1233     -0.0518232
C -4.02905  -1.61423   -2.05286    0.592554   0.94586     0.0975022
N -5.19379  -2.26147   -2.54865   -1.03172   -0.631888    0.115265 
O -5.26033  -2.4765    -3.73435    0.193364   0.111512   -0.462278 
O -6.05837  -2.59329   -1.75932    0.347425   0.228103    0.100631 
C -2.9473   -2.37517   -1.63292   -0.248365  -0.378267   -0.0626126
C -1.8073   -1.74185   -1.18433   -0.972647  -0.130735   -0.404993 
C  2.19918   1.0739     0.378478   0.350298   0.445488    0.211725 
C  3.37205   1.65876    0.791318   0.0207857 -0.433529    0.0892031
H  7.40639   1.00617    2.58918    0.117103  -0.149126    0.286752 
H  7.42941   0.987366   0.859791  -0.174209   0.0190816  -0.320263 
H  6.66717  -0.357718   1.73269   -0.0433918  0.406638   -0.0192567
H  5.46098   3.53549    1.15823    0.221163  -0.484454    0.357247 
H  4.81141   3.11138    2.75892   -0.286513   0.0888351   0.0677356
H  6.53251   3.14112    2.5303     0.322375   0.00257689 -0.0295387
H  4.96029  -1.16482    1.76806    0.131223  -0.11471     0.127129 
H  2.93941  -2.16833    1.00873   -0.072716  -0.0420558   0.0254853
H  0.483143 -1.6809     0.226388  -0.572506  -0.54189     0.0918999
H -0.275789  1.0569    -0.862847   0.583232   0.588112    0.240546 
H -2.79685   1.48862   -1.57656    0.0812672  0.126526   -0.0158699
H -4.77343   0.354044  -2.45727   -0.310365   0.214147   -0.0348887
H -3.03268  -3.46066   -1.68295    0.12996    0.281278    0.0888796
H -0.958977 -2.33331   -0.881848  -0.161309  -0.00885027 -0.0547957
H  1.41676   1.74678    0.015321   0.342386  -0.431511    0.0944053
H  3.46851   2.71458    0.661842   0.150307   0.339371    0.118533 
36
Energy=-233.924866716 Properties=species:S:1:pos:R:3:forces:R:3
C  6.65148   1.521    -0.970245   0.427556   -0.126229  -0.0624605  
N  5.88819   0.401157 -1.46711   -0.258875    0.12669    0.408067   
C  6.53917  -0.617385 -2.24627    0.0267076  -0.405905   0.131034   
C  4.61731   0.184883 -0.99004   -0.0578548  -0.235163  -0.0432895  
C  3.79211   1.23549  -0.550655  -0.0320254  -0.0886187  0.223272   
C  2.5111    1.02509  -0.0975087 -0.125287   -0.643215  -0.117446   
C  1.94466  -0.270775 -0.0879175  0.116996    0.327753  -0.0493133  
C  0.576285 -0.53241   0.307797   0.399074   -0.0810861 -0.00012354 
C -0.375816  0.375287  0.583441  -0.474424   -0.0293296 -0.325595   
C -1.76803   0.101318  0.895916   0.12804     0.0681811  0.238377   
C -2.32052  -1.19596   0.978442   0.468849    0.482449  -0.1595     
C -3.63197  -1.38015   1.31332   -0.513413    0.603466  -0.0188434  
C -4.45345  -0.264381  1.54837    0.476326   -0.21534    0.170511   
N -5.81691  -0.446046  1.90788   -0.214207    0.0885004  0.398689   
O -6.42525  -1.33287   1.36014   -0.228316   -0.657662  -0.390289   
O -6.30625   0.275187  2.75701    0.260938    0.295524  -0.0867125  
C -3.93098   1.02039   1.50417   -0.0584666   0.222257   0.122004   
C -2.60132   1.20009   1.18539   -0.0545634  -0.318987  -0.0145613  
C  2.78117  -1.31711  -0.517135  -0.400391   -0.231579   0.000152102
C  4.06905  -1.11099  -0.949602  -0.288029    0.483663   0.102867   
H  7.664     1.44646  -1.36258   -0.00181436  0.135976  -0.182721   
H  6.76957   1.50259   0.116776  -0.292022   -0.0332339  0.129383   
H  6.2339    2.48783  -1.25966   -0.0369704  -0.102963  -0.0763877  
H  6.63425  -1.61164  -1.74748    0.0272215   0.687128  -0.0933802  
H  5.97984  -0.760357 -3.16561   -0.217516   -0.197091  -0.21688    
H  7.52454  -0.279683 -2.53459    0.259521    0.0351436  0.0674713  
H  4.14576   2.24713  -0.541836   0.242545    0.189796  -0.0476982  
H  1.93108   1.86925   0.245561   0.0359887  -0.0543183 -0.0425446  
H  0.328058 -1.57805   0.384421   0.00367496 -0.200612  -0.0221221  
H -0.158626  1.42448   0.461313   0.091399    0.109347   0.13155    
H -1.70486  -2.05371   0.763223   0.0376413  -0.0162706  0.0735983  
H -4.03741  -2.36262   1.42167   -0.232707   -0.327341  -0.0526575  
H -4.59491   1.85304   1.73651    0.274952   -0.180727  -0.102819   
H -2.19063   2.19619   1.17556    0.0398824   0.0524757 -0.0723299  
H  2.41045  -2.34577  -0.552748  -0.0337422   0.402422   0.178773   
H  4.64204  -1.97115  -1.21908    0.203313   -0.1651    -0.198076   
36
Energy=-233.525308788 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8334    1.17009     0.804007  -0.382443   0.0683462  0.32963  
N  6.09102   0.539001   -0.261476  -0.356898   0.376182  -0.566976 
C  6.80733  -0.00735569 -1.38298    0.289927   0.0651997 -0.219277 
C  4.75461   0.250495   -0.119132  -0.105146  -0.0285262  0.0156221
C  3.90223   1.02365     0.689255   0.0250768 -0.267454   0.1228   
C  2.55979   0.753195    0.812958  -0.339921  -0.536904  -0.574418 
C  1.96015  -0.306574    0.0935562  0.544756   0.685868  -0.264631 
C  0.531093 -0.553531    0.0848747 -0.463373  -0.0675451  0.545858 
C -0.470041  0.330297    0.236429   0.791616  -0.0880771  0.581839 
C -1.90349   0.0779758   0.321453  -0.736573  -0.448814  -0.709688 
C -2.58066  -0.675775    1.30547    1.07071    0.306033  -0.543559 
C -3.92505  -0.900446    1.21545   -0.662767   0.489066  -0.628429 
C -4.64138  -0.403236    0.113338   0.588402   0.148604   0.718593 
N -6.04435  -0.614686    0.0217628 -0.62294   -0.262219   0.436885 
O -6.47897  -1.01712    -1.02977   -0.060603  -0.0101362 -0.701939 
O -6.73995  -0.413031    0.999571   0.398195   0.0338682  0.126209 
C -4.00855   0.366004   -0.852767  -0.267839  -0.035592  -0.214165 
C -2.65483   0.607043   -0.746744  -0.0939886 -0.0762824  0.477036 
C  2.8222   -1.08232    -0.702613  -0.499305  -0.142948  -0.0490073
C  4.16801  -0.826574   -0.81003   -0.145853   0.394165   0.373941 
H  6.77931   0.529671    1.68242    0.233419  -0.215188   0.291398 
H  6.36622   2.10955     1.11232    0.127016   0.139271  -0.258032 
H  7.88384   1.36158     0.574195  -0.309958  -0.145192  -0.26714  
H  6.2882    0.0361042  -2.37039    0.0319512  0.157197   0.928561 
H  7.7402    0.540155   -1.47504    0.118077   0.155935  -0.158541 
H  7.07222  -1.03468    -1.17665    0.139239  -0.638186  -0.143901 
H  4.28037   1.85228     1.25401    0.224306   0.161931   0.1014   
H  1.95844   1.37055     1.46408   -0.0510314 -0.0291141 -0.0543449
H  0.284591 -1.5968     -0.0231676 -0.211706  -0.252089  -0.119712 
H -0.243129  1.38297     0.293734   0.216918   0.225667  -0.0531501
H -2.03008  -1.0908      2.13354    0.128809   0.025901   0.0348936
H -4.44506  -1.43021     1.98377   -0.212781  -0.253931   0.208905 
H -4.61262   0.76745    -1.66643    0.287659  -0.110421   0.158183 
H -2.16919   1.22493    -1.48386    0.0866574 -0.0236264 -0.0445684
H  2.43095  -1.91043    -1.30094   -0.0627993  0.275501   0.338672 
H  4.75027  -1.49361    -1.4074     0.283188  -0.0764908 -0.218947 
36
Energy=-233.055427329 Properties=species:S:1:pos:R:3:forces:R:3
C  3.93159    4.61226   2.64997   0.147833   -0.614622     0.459572 
N  2.60678    4.13648   2.3271    0.575891    0.0626798    0.527428 
C  1.50936    5.05324   2.48219   0.0288339   0.646499    -0.30377  
C  2.42941    2.94675   1.66184  -0.162685    0.102588    -0.099951 
C  3.31432    1.86408   1.81215  -0.150477   -0.0140229   -0.399937 
C  3.12512    0.663944  1.16837  -0.723206   -0.584739    -0.825953 
C  1.99625    0.448695  0.344025 -2.07413     0.72871      0.0952146
C  1.46983   -0.766937 -0.294771  1.70624    -0.904562    -0.240494 
C  0.260535  -1.28288  -0.57369  -1.67833     0.746215     0.962274 
C -0.223894  -2.52067  -1.20708   2.18338    -0.0942893   -0.808397 
C -1.31137   -3.38292  -0.944608  0.569068    1.2216       0.441603 
C -1.50708   -4.51194  -1.68823   0.535817   -0.0765357   -0.649288 
C -0.597654  -4.83961  -2.70832  -0.308183    0.293788     0.282427 
N -0.80172   -6.00912  -3.49053   0.285648   -0.0367353   -0.300997 
O -1.85458   -6.58737  -3.3736   -0.686385   -0.360038     0.196103 
O  0.0758579 -6.3658   -4.25426   0.183282    0.165793     0.0607869
C  0.46241   -3.996    -3.00858   0.288857   -0.0357121   -0.249415 
C  0.644086  -2.84686  -2.26806  -0.302111   -0.792222    -0.321881 
C  1.12323    1.5408    0.189346 -0.264296    0.268459     0.277105 
C  1.32284    2.74791   0.814796  0.374061   -0.21968      0.104464 
H  4.60139    3.75636   2.59102   0.200094    0.250222    -0.163695 
H  4.00302    4.95376   3.68639  -0.258367    0.185033    -0.0125664
H  4.3115     5.40014   1.99589  -0.262944    0.0450662   -0.146979 
H  1.71871    5.94112   3.1258    0.232345   -0.923889    -0.406421 
H  1.24533    5.41584   1.49362  -0.250804    0.537252    -0.267922 
H  0.63651    4.54531   2.86724  -0.19245    -0.224699     0.302123 
H  4.18495    1.94599   2.43171   0.145009   -0.000877084  0.199218 
H  3.84923   -0.1254    1.30734  -0.0587558  -0.0907628    0.038969 
H  2.34594   -1.31941  -0.591508  0.163057   -0.981853    -0.0971156
H -0.625281  -0.718257 -0.329912 -0.139528    0.59102      0.664544 
H -1.99097   -3.15621  -0.139722 -0.0508189   0.108254     0.0869575
H -2.35577   -5.13877  -1.52035  -0.208983   -0.300136     0.0999429
H  1.11677   -4.26828  -3.8367   -0.136342    0.116639     0.265004 
H  1.45272   -2.18003  -2.51788  -0.00394834 -0.0258275    0.0173503
H  0.219728   1.44777  -0.420468  0.478846   -0.107767     0.129093 
H  0.628013   3.53184   0.606298 -0.185532    0.319151     0.0846046
36
Energy=-232.997216458 Properties=species:S:1:pos:R:3:forces:R:3
C  2.13998  -2.0424    -5.36888  -0.401281  -0.589292   -0.265093  
N  2.47428  -2.49667   -4.03961   0.380297   0.663929   -0.256464  
C  3.53424  -3.45622   -3.88448   0.645403   0.226883   -0.149206  
C  1.97433  -1.82776   -2.94777   0.224323   0.00342867  0.359741  
C  0.723863 -1.18461   -2.96997   0.324981  -0.00128489  0.033353  
C  0.209571 -0.537113  -1.87141   0.214436   0.157552    1.46074   
C  0.907824 -0.520564  -0.64162   1.91091   -0.327417   -0.0369861 
C  0.599381  0.0748361  0.663506 -1.63984    0.899534   -0.253474  
C  1.22924   0.970773   1.44259  -0.112676   0.147039   -1.56245   
C  0.699938  1.77857    2.5369   -0.48181   -0.739521    1.24724   
C -0.491131  2.53732    2.51147   0.797827  -0.709349   -0.586824  
C -0.96182   3.14262    3.64196   0.574042   0.20096     0.86351   
C -0.236531  3.03741    4.84108  -0.326677  -0.252805   -0.831501  
N -0.736451  3.65211    6.02161  -0.121075   0.767028    0.393162  
O -0.823359  2.97504    7.01688   0.110571  -0.503315    0.354474  
O -1.02609   4.83351    5.98915  -0.0620482 -0.146948   -0.40306   
C  0.920456  2.27381    4.90315   0.0197799  0.0848304   0.352463  
C  1.3807    1.64797    3.76368  -0.277498   0.326623   -0.251821  
C  2.16312  -1.15533   -0.631904  0.141578  -0.101703   -0.075619  
C  2.68807  -1.78395   -1.73526  -0.655245   0.236393   -0.124806  
H  1.28651  -2.63077   -5.70064  -0.432851   0.0394706  -0.340036  
H  2.9246   -2.24758   -6.10248   0.219713   0.0916221   0.364026  
H  1.87838  -0.983456  -5.42452   0.133706  -0.0951734   0.247454  
H  4.32717  -3.41028   -4.66902  -0.711802   0.182512    0.381278  
H  4.0086   -3.28169   -2.92375   0.292294  -0.235205   -0.206888  
H  3.13634  -4.46063   -3.85358  -0.197896  -0.46187    -0.204532  
H  0.129315 -1.16654   -3.86146  -0.034237  -0.0852803  -0.295275  
H -0.747975 -0.0441738 -1.95405  -0.0240555  0.0154987   0.0701552 
H -0.40243  -0.221737   0.926698 -0.523357   0.216616    0.510579  
H  2.21188   1.31677    1.16402   0.401845  -0.204955   -0.165106  
H -1.03195   2.65216    1.58659  -0.0239027 -0.149658   -0.0959128 
H -1.88694   3.6769     3.63321  -0.265684   0.293393    0.00422152
H  1.42602   2.18476    5.8647   -0.0624844 -0.0433717  -0.330883  
H  2.26529   1.03522    3.81845   0.05977   -0.0131249  -0.0528087 
H  2.75698  -1.19803    0.285889 -0.333748   0.207378   -0.278438  
H  3.66569  -2.20444   -1.64432   0.236689  -0.10042     0.124795  
36
Energy=-233.057273941 Properties=species:S:1:pos:R:3:forces:R:3
C -2.13626  -4.41462  -1.43172    -0.141749   -0.243429   0.207433 
N -2.4658   -3.19733  -0.729517    0.393386   -0.0533493  0.0666137
C -3.71511  -3.11784  -0.02167     0.0431664  -0.20462    0.461681 
C -1.50293  -2.23329  -0.54784     0.0358576   0.274149   0.226807 
C -0.446951 -2.04691  -1.45778    -0.166114   -0.0900482  0.231345 
C  0.502757 -1.06645  -1.29243     0.261955    0.822363   0.946007 
C  0.438208 -0.164761 -0.204764   -0.595241   -1.29404    0.555785 
C  1.38339   0.890124  0.128969    1.4832      0.739274  -0.478659 
C  2.68804   0.775827  0.431006    0.381964   -1.38252   -1.40084  
C  3.81598   1.71824   0.479528   -1.03289     1.88013    0.768703 
C  4.90233   1.90853  -0.402869   -1.10206    -0.979855   0.412698 
C  5.75814   2.96151  -0.245426    0.0549612   0.541192   0.926364 
C  5.5767    3.8513    0.827119   -0.254147   -0.596955  -0.649996 
N  6.45664   4.95757   0.979692    0.811023    0.234276   0.232776 
O  5.96802   6.05347   1.1094     -0.460255    0.395313   0.105449 
O  7.65593   4.75313   1.00299    -0.170514   -0.315215  -0.24541  
C  4.50098   3.70681   1.69171     0.15481     0.377723   0.211126 
C  3.62806   2.65363   1.51644     0.502226    0.213412  -0.301134 
C -0.613789 -0.366308  0.707085    0.0199698   0.462186  -0.118799 
C -1.55097  -1.35961   0.55483     0.424788   -0.0456303 -0.53663  
H -2.76058  -5.21801  -1.04513    -0.237092   -0.0260429 -0.0706185
H -1.10983  -4.74015  -1.24098     0.0781632   0.298738  -0.0288956
H -2.28506  -4.34388  -2.51142    -0.0559676   0.0849052 -0.0483205
H -3.86663  -3.90763   0.752693    0.268131    0.301475  -0.481065 
H -3.76655  -2.15362   0.474424   -0.186145   -0.0710466 -0.0229963
H -4.54256  -3.15143  -0.716167   -0.301053   -0.237883  -0.324561 
H -0.339363 -2.68171  -2.31452    -0.14712    -0.235771  -0.180952 
H  1.30198  -0.983649 -2.01429     0.0215838   0.0899614  0.034739 
H  0.970057  1.8764   -0.00241071 -0.0398426   0.416236   0.103471 
H  3.12843  -0.204975  0.51459    -0.340873   -0.756327  -0.0872155
H  5.06813   1.20854  -1.20512    -0.124288   -0.0437398 -0.12343  
H  6.55144   3.13194  -0.940401    0.339247    0.0131198 -0.170716 
H  4.37504   4.44603   2.48278    -0.0392496  -0.266245  -0.178964 
H  2.77926   2.55645   2.17301    -0.00535577 -0.0588988  0.0165945
H -0.739706  0.29945   1.56601     0.297245   -0.194941  -0.297669 
H -2.2903   -1.46094   1.319      -0.171716   -0.0478917  0.239276 
36
Energy=-233.343094641 Properties=species:S:1:pos:R:3:forces:R:3
C  4.63019   4.59368   -0.635556   -0.422896    0.0601329  -0.676763  
N  4.85928   3.19721   -0.923906   -0.134419   -0.0145093  -0.288532  
C  6.17946   2.78347   -1.31799     0.48948     0.441146    0.148558  
C  3.91763   2.25171   -0.593974    0.00711876 -0.178796    0.0318824 
C  2.53986   2.53377   -0.592603    0.00340387 -0.2238      0.223602  
C  1.59421   1.58306   -0.288482    0.350222   -0.690129    0.140232  
C  1.96758   0.250704   0.00416087  0.143556    0.611172    0.0958815 
C  1.01088  -0.800352   0.281462   -0.629264   -0.169517   -0.0336464 
C -0.324998 -0.672972   0.356197    0.171961    0.49041    -1.39896   
C -1.39496  -1.67151    0.416483    0.251902   -1.30267     1.16053   
C -1.87197  -2.50562   -0.618751    0.688397    1.05865     0.345082  
C -2.76705  -3.50431   -0.359071   -0.389814   -0.212659    0.89381   
C -3.2461   -3.68648    0.949488    0.670283    0.0666657  -0.578188  
N -4.1616   -4.73696    1.23195    -0.280548   -0.578087   -0.375129  
O -5.03746  -4.51257    2.03137    -0.284543    0.246958    0.587903  
O -4.04773  -5.79654    0.644609    0.259213    0.226788   -0.169057  
C -2.77258  -2.90205    1.9916     -0.407246   -0.00415668  0.204082  
C -1.85364  -1.90818    1.72762    -0.181175   -0.165126   -0.420812  
C  3.34805  -0.0194878  0.0128604  -0.280127   -0.456639   -0.0603196 
C  4.29529   0.935063  -0.269446   -0.717667    0.222236   -0.00855338
H  3.56229   4.7698    -0.75062     0.0416462   0.21574     0.218018  
H  5.10387   5.25124   -1.36982     0.265326   -0.246869    0.0219066 
H  4.93208   4.91244    0.364517    0.159814   -0.229364    0.0869116 
H  6.50708   3.10425   -2.3359     -0.599895   -0.0157928   0.545784  
H  6.87443   3.20498   -0.598397    0.506208    0.165237    0.0805548 
H  6.27571   1.70935   -1.24641     0.0577655   0.0106538  -0.343068  
H  2.17854   3.51715   -0.818382   -0.0399837   0.226939   -0.1021    
H  0.551124  1.86353   -0.284847    0.0617761  -0.0197013  -0.0467995 
H  1.44356  -1.77664    0.424651    0.0612171  -0.229873    0.0272453 
H -0.777122  0.286999   0.163997    0.122625    0.492104    0.11949   
H -1.53636  -2.347     -1.63033     0.153984    0.032939   -0.036441  
H -3.09155  -4.1648    -1.13356    -0.212072   -0.204867   -0.256655  
H -3.1394   -3.10802    2.99714     0.146026    0.150264   -0.256182  
H -1.468    -1.31601    2.541       0.057364    0.05551    -0.00449532
H  3.71511  -1.02995    0.215558   -0.324746    0.296474    0.0612651 
H  5.3214    0.646845  -0.199784    0.235107   -0.127466    0.062955  
36
Energy=-233.54096905 Properties=species:S:1:pos:R:3:forces:R:3
C  7.01772   1.23811    0.145186  0.343677  -0.631799   -0.143549  
N  5.95944   0.794189   1.02181  -0.0676508  0.362558    0.131626  
C  6.19733   0.802591   2.44007  -0.243489   0.497931    0.265416  
C  4.68276   0.641447   0.535722 -0.122466   0.0894363   0.140298  
C  4.42682   0.260032  -0.793498 -0.152953   0.302133    0.0860028 
C  3.15153   0.0810318 -1.27534  -1.20445    0.119658    0.310543  
C  2.02548   0.238167  -0.434188 -0.347658  -0.448371    2.0444    
C  0.600616 -0.0638424 -0.638795  0.686512   0.207921   -1.95775   
C -0.427708 -0.496951   0.110442  0.606944   0.162502    0.058805  
C -1.8013   -0.69069   -0.323756 -0.161211   0.24922    -0.0463134 
C -2.19208  -1.04933   -1.63282   0.544799   0.333612    0.510715  
C -3.51187  -1.17852   -1.96058  -0.512034   0.154314    0.505795  
C -4.49768  -0.920655  -0.992751  0.378876  -0.23       -0.147396  
N -5.87294  -1.06167   -1.32446  -0.166698  -0.0888041   0.30801   
O -6.15522  -1.23074   -2.48562  -0.119198  -0.0794722  -0.801712  
O -6.70071  -1.02708   -0.433248  0.1265     0.107388    0.209942  
C -4.14304  -0.596175   0.308979 -0.0488237  0.0454852   0.276994  
C -2.80875  -0.486731   0.640043 -0.0144864 -0.261348   -0.273175  
C  2.28999   0.631903   0.890119  0.260153  -0.190305    0.40276   
C  3.56297   0.832435   1.36705  -0.0325314 -0.0368313  -0.516679  
H  7.19445   0.434496  -0.567306  0.14506   -0.00968672 -0.396445  
H  7.97144   1.36781    0.664307 -0.363328   0.0892269   0.26019   
H  6.79376   2.15324   -0.40733  -0.184925   0.0257297   0.140351  
H  6.32006   1.8169     2.89005  -0.0370461 -0.423432   -0.394484  
H  5.35803   0.321341   2.93246   0.024072  -0.0533399   0.106889  
H  7.07178   0.212287   2.67462   0.433785  -0.0694689  -0.0437862 
H  5.22932   0.108031  -1.48736   0.268561  -0.00236997 -0.0617659 
H  3.0162   -0.193599  -2.31119  -0.0601457 -0.0962797   0.00430509
H  0.422501  0.158529  -1.67787  -0.702355  -0.236955   -0.56886   
H -0.278045 -0.674166   1.16358   0.0915825 -0.0322931   0.200732  
H -1.44172  -1.21229   -2.38879   0.106432  -0.0784713   0.03624   
H -3.80569  -1.49552   -2.9376   -0.176569  -0.0194029  -0.349547  
H -4.94078  -0.447864   1.03679   0.306173   0.0172738  -0.169256  
H -2.53392  -0.259102   1.65672   0.05307    0.0770873   0.0412419 
H  1.47231   0.759424   1.60565   0.21568    0.0150738  -0.463646  
H  3.66404   1.1688     2.37574   0.126136   0.13208     0.293112  
36
Energy=-233.569983851 Properties=species:S:1:pos:R:3:forces:R:3
C  1.82036  -5.39985    1.76081    0.0570208  0.0708763 -0.367503 
N  0.845769 -4.39607    2.12593   -0.215238  -2.12105    0.485965 
C -0.112985 -4.7032     3.15856    0.4506    -0.407302   0.359483 
C  0.945646 -3.14512    1.62187   -0.168198   1.73435   -0.905568 
C  0.810182 -2.8866     0.237015  -0.0399516 -0.169352  -0.0908409
C  0.929236 -1.62302   -0.312713  -0.0343511 -0.55183    0.122817 
C  1.09794  -0.517679   0.516519   0.114556  -0.0394637  0.834823 
C  1.15716   0.838598   0.0799508 -0.215793   0.881159  -0.65679  
C  1.24372   1.28864   -1.19771    0.121675  -0.098836   0.395703 
C  1.33118   2.65495   -1.66298   -0.027262  -0.173059   0.1682   
C  1.0766    3.75877   -0.835607   0.0395685 -0.279943  -0.115145 
C  1.27697   5.03163   -1.29923   -0.107883   0.102009  -0.146701 
C  1.67044   5.26852   -2.61395   -0.0541526 -0.340472   0.40925  
N  1.87604   6.60317   -3.05077    0.0917585  0.440061   0.468286 
O  1.75461   7.5111    -2.22682    0.0443737 -0.650276  -0.69316  
O  2.18967   6.76057   -4.21462   -0.0165567  0.25332   -0.095971 
C  1.86466   4.17911   -3.46425    0.310769   1.00482   -0.550085 
C  1.71194   2.91768   -2.99229   -0.192181  -1.25301   -0.0947623
C  1.17848  -0.746347   1.91295   -0.165979  -0.432615  -0.444938 
C  1.11733  -2.01759    2.44512    0.153832   0.263709  -0.421297 
H  2.69168  -5.29134    2.41025    0.175369  -0.234986   0.205801 
H  2.15685  -5.16575    0.75512    0.0880972 -0.163901  -0.229594 
H  1.48501  -6.45416    1.78438   -0.216629   0.717341   0.103196 
H  0.188705 -5.5005     3.87396    0.214288   0.573747  -0.559204 
H -0.301069 -3.79992    3.68622   -0.207235   0.688433   0.79386  
H -1.06248  -5.00434    2.74156   -0.418052  -0.323795  -0.427177 
H  0.515167 -3.68749   -0.437632   0.365954  -0.0670074  0.242509 
H  0.850615 -1.52141   -1.39084   -0.0778841  0.0870534  0.252264 
H  1.07386   1.56322    0.873962   0.10762    0.140236   0.142741 
H  1.35359   0.537123  -1.95171    0.0200583 -0.182351  -0.461844 
H  0.69875   3.59343    0.156791   0.0754385  0.0612833  0.168568 
H  1.11712   5.88324   -0.679329  -0.125698   0.374735   0.396511 
H  2.17896   4.38582   -4.48214   -0.107701  -0.125821   0.0945321
H  1.85041   2.07594   -3.67959    0.0396868  0.290902   0.343564 
H  1.29119   0.0892996  2.58459    0.0781643  0.0927296 -0.0291036
H  1.28684  -2.129      3.4981    -0.158085  -0.161689   0.30161  
36
Energy=-232.644659683 Properties=species:S:1:pos:R:3:forces:R:3
C  2.25818      5.80085   0.0684061 -0.228829   -0.148744   0.247487 
N  2.27828      4.73555  -0.909063  -0.337118    2.3693    -0.489562 
C  2.67794      5.04203  -2.26046    0.290719    0.473018   0.0590256
C  2.07859      3.45703  -0.516063  -0.634109   -1.98761    0.382129 
C  0.848705     3.03183   0.0403524  0.115207    0.348112   0.0408868
C  0.620093     1.73805   0.472649  -0.0204651  -0.0434982 -0.280842 
C  1.59172      0.759691  0.281271   0.419188   -0.10652   -2.09346  
C  1.43212     -0.691055  0.308495  -0.569216   -0.987242   1.2874   
C  0.457819    -1.53968  -0.107478  -0.895363    1.50856    1.23694  
C  0.117076    -2.86751   0.416744   1.64622    -0.455515  -0.856935 
C -1.13898     -3.42554   0.69728    0.46762     0.937979  -0.319861 
C -1.26553     -4.77222   0.911061   0.309981   -0.315521   0.412826 
C -0.153038    -5.60987   0.923392   0.0232815   0.623879  -0.397502 
N -0.338226    -7.00295   1.12281    0.725558   -0.778689  -0.102901 
O  0.420742    -7.7833    0.545768  -0.624903    0.748279   0.491957 
O -1.21809     -7.33403   1.89346   -0.0857511  -0.134395  -0.183869 
C  1.10909     -5.0545    0.708674   0.0586593  -1.40511    0.0824924
C  1.2294      -3.7293    0.450509   0.52385     0.698522   0.215829 
C  2.81071      1.15021  -0.327297  -0.45217     0.458557   0.376146 
C  3.04981      2.45647  -0.700825  -0.217208   -0.102659   0.50613  
H  3.25589      5.89208   0.503143   0.233455    0.299453   0.0622179
H  1.60141      5.4831    0.872855  -0.18039     0.143175   0.180413 
H  1.92847      6.79668  -0.283988   0.108193   -0.705609  -0.195159 
H  3.01289      6.08828  -2.43841   -0.193061   -0.716257   0.592371 
H  3.4608       4.36737  -2.50883    1.02364    -0.387867  -0.558141 
H  1.88484      4.84636  -2.96673   -0.627213   -0.0106727 -0.210847 
H -0.000104154  3.712     0.0627894  0.368175    0.130944   0.242567 
H -0.340255     1.50852   0.92422    0.165916   -0.160264  -0.167002 
H  2.22818     -1.08496   0.919722   0.228259   -0.57799    0.179359 
H -0.327446    -1.10154  -0.687782  -0.511848    0.313161  -0.288887 
H -1.99522     -2.77984   0.767127  -0.211998    0.0607516 -0.195586 
H -2.21348     -5.22125   1.09769   -0.54762    -0.0931577  0.0979806
H  1.96135     -5.72626   0.71436   -0.0369861   0.14563    0.0254985
H  2.22998     -3.30834   0.303127  -0.488757   -0.184676  -0.0865785
H  3.57733      0.413787 -0.506358  -0.00321234 -0.116836   0.0171093
H  4.02908      2.70365  -1.06117    0.158292    0.159511  -0.30963  
36
Energy=-232.56917388 Properties=species:S:1:pos:R:3:forces:R:3
C  5.20747   -3.28902   -2.69684    0.0902323  -0.0696389 -1.05661  
N  3.77365   -3.108     -2.77875    0.870676   -0.948034  -0.280269 
C  2.96466   -3.93637   -3.63855    0.663329   -0.529865   0.249047 
C  3.19878   -2.27778   -1.8792    -1.28743     1.68761    1.28863  
C  3.47251   -0.889293  -1.86529    0.290618   -0.362781  -0.149716 
C  2.91907   -0.0174619 -0.94517   -0.329717    0.0169867 -0.0175924
C  1.97253   -0.477708  -0.0340699 -1.79008    -0.945174  -1.20384  
C  0.96023    0.260618   0.738997   0.818076    1.47349    0.943659 
C  0.02502    1.20905    0.477631   2.00858    -0.978673   0.0533782
C -0.602071   2.0687     1.46063   -0.871524   -0.124392   0.03291  
C -0.0702636  2.42728    2.70817    0.0158031  -0.56941   -0.733156 
C -0.72942    3.32017    3.51037   -0.621329    0.202122   0.198438 
C -1.96804    3.842      3.14576    0.774937   -0.495691  -0.763151 
N -2.59961    4.78025    4.00334   -0.802184    1.3152     0.180044 
O -2.61729    5.96571    3.66817    0.096535   -1.32329    0.260924 
O -3.12159    4.33577    5.00717    0.234991    0.186118  -0.0912024
C -2.53601    3.4423     1.93533   -0.657691    1.1808     0.765738 
C -1.86219    2.59496    1.11969    0.320004   -0.756434  -0.88743  
C  1.63935   -1.8549    -0.0674605  0.652477    0.280255  -0.273166 
C  2.24168   -2.7263    -0.951125   0.364558    0.365494   0.314667 
H  5.67089   -2.54235   -3.34528    0.452528    0.15443    0.0692618
H  5.39916   -4.25451   -3.15569    0.301114   -0.238862   0.0708777
H  5.70433   -3.26306   -1.7084    -0.830688    0.105286  -0.283795 
H  3.23988   -5.01426   -3.6684     0.00975214  0.551452   0.317946 
H  1.95699   -3.83199   -3.31695   -0.890759   -0.136197   0.326524 
H  2.98681   -3.58269   -4.65861    0.277387    0.245903  -0.56943  
H  4.07619   -0.447839  -2.65542    0.203941   -0.319754   0.283971 
H  3.21566    1.02634   -0.982296  -0.25515    -0.109154   0.0590838
H  1.18971    0.0372114  1.76851   -0.486087    0.0493598  0.661393 
H -0.151232   1.41935   -0.556809  -0.363824    0.190438  -0.348856 
H  0.846951   1.97358    3.03656    0.223443    0.10547    0.0112977
H -0.330036   3.62813    4.44884    0.354822    0.0480441  0.460869 
H -3.49777    3.86724    1.66686    0.083111   -0.184967  -0.0623339
H -2.33238    2.27793    0.182412   0.276176    0.168296   0.342029 
H  0.897081  -2.24067    0.612482  -0.0787777   0.0686329  0.0792327
H  2.01943   -3.77096   -0.855143  -0.11785    -0.303067  -0.24937  
36
Energy=-231.888200687 Properties=species:S:1:pos:R:3:forces:R:3
C -0.807579 -1.63692    -5.0837   -0.291283   0.301054  -0.970639  
N -0.446399 -0.311237   -4.62854  -0.164393  -0.588446  -0.501912  
C -0.908072  0.880133   -5.29781  -0.860798  -0.568896   0.173839  
C  0.187477 -0.215894   -3.43773   1.44304    0.479296   1.99997   
C  1.47664  -0.763116   -3.23375  -0.212367   0.288364  -0.335991  
C  2.14218  -0.702497   -2.02279   0.209821   0.253037   0.769137  
C  1.58669   0.00340988 -0.959313 -3.38509    0.171476   1.24228   
C  1.7918    0.268739    0.501212  3.12611   -1.06489    0.840189  
C  1.37904  -0.210152    1.70235  -1.06015    0.139528  -1.91853   
C  1.79087  -0.0106301   3.08882   1.36193    1.12297   -0.00295788
C  2.35302  -1.04926     3.84579  -0.572398   0.29316   -0.598154  
C  2.9964   -0.776964    5.02357   0.0369283  0.362754   0.521742  
C  3.05256   0.517507    5.53409  -0.343453  -0.0578959 -0.845753  
N  3.75026   0.76644     6.74486  -0.197753   0.338641   1.20109   
O  3.1553    1.37113     7.63835   0.572319  -0.37457   -0.966521  
O  4.88071   0.329189    6.83757  -0.202938   0.0420365  0.0303991 
C  2.44078   1.54885     4.82026   0.524316   0.281599   1.38368   
C  1.84472   1.28699     3.63139  -0.778413   0.0342401 -1.21293   
C  0.32111   0.60949    -1.15871   0.0108168 -0.367371  -1.25506   
C -0.359857  0.492364   -2.35268   0.247778  -0.137784  -0.0210094 
H -0.379129 -1.75766    -6.08099   0.110124  -0.402776  -0.187136  
H -1.88579  -1.62363    -5.21308  -0.441517  -0.391164   0.00582657
H -0.536674 -2.51598    -4.46853   0.109402   1.04093    0.00599703
H -1.8173    1.36186    -4.87386   0.358853  -0.328889   0.0407975 
H -0.102164  1.57312    -5.29902   0.613213   0.810393   0.202853  
H -1.12196   0.674735   -6.33616  -0.139798  -0.343689  -0.31354   
H  2.02698  -1.18171    -4.0737   -0.399137  -0.180312   0.138476  
H  3.11198  -1.18431    -1.94394  -0.1211     0.099795   0.151415  
H  2.71361   0.826538    0.461279  0.614208   0.547332   0.946558  
H  0.445312 -0.733136    1.70135  -0.471365  -0.879042  -0.311725  
H  2.25028  -2.06247     3.50254   0.173874  -0.152056  -0.133537  
H  3.45497  -1.5466      5.60015   0.206122  -0.506587   0.181906  
H  2.50348   2.55098     5.23187  -0.143125  -0.0898408 -0.113921  
H  1.35359   2.10605     3.09472   0.33618   -0.355576   0.0731012 
H -0.129254  1.17851    -0.361529 -0.0570322 -0.0542699  0.0490601 
H -1.35546   0.887551   -2.40288  -0.212931   0.23744   -0.26901   
36
Energy=-232.757937512 Properties=species:S:1:pos:R:3:forces:R:3
C  3.97693    4.52362   2.0414    -0.0534331  0.00256358  0.897006 
N  2.569      4.21902   2.17928    0.692377   1.01546    -0.224611 
C  1.63258    5.21252   2.64514    0.053432   0.486987   -0.856888 
C  2.1077     3.05818   1.66104   -0.949147  -2.16591    -0.680643 
C  2.50011    1.80179   2.18114   -0.0697259  0.337596    0.230482 
C  2.06461    0.596913  1.65995   -0.044095  -0.0078749  -0.209004 
C  1.12295    0.583195  0.634794   0.381624   1.23471    -0.935983 
C  0.596832  -0.5055   -0.161012  -0.0451992 -2.33006     0.529954 
C  1.23979   -1.52204  -0.790058   0.127546   1.4282     -0.974464 
C  0.684852  -2.59447  -1.62543   -0.751349  -0.216427    1.27364  
C  1.22465   -3.19881  -2.77049    0.128387   0.830316    0.719673 
C  0.707681  -4.37677  -3.23997   -0.455873  -0.325714    0.0211725
C -0.401261  -4.96916  -2.641      0.693434   0.642187    0.283255 
N -0.891264  -6.19713  -3.15719    0.0724016 -1.21568     0.0270304
O -0.12067   -7.15606  -3.22507   -0.613766   1.0904     -0.0837907
O -2.06506   -6.2274   -3.47179    0.111989  -0.0969288   0.061791 
C -0.985454  -4.34231  -1.5395    -0.744764  -1.20541    -0.525588 
C -0.445321  -3.20122  -1.04608   -0.147174   0.857679    0.371076 
C  0.671476   1.83088   0.136551   0.274201  -0.0701262   0.724968 
C  1.15728    3.02621   0.624593   0.197979  -0.459591    0.0385835
H  4.54618    3.59388   2.10681   -0.0764484  0.0490528  -0.211753 
H  4.22581    5.09824   2.92871    0.407802   0.314474    0.0794668
H  4.31254    5.08728   1.1502    -0.538699  -0.215534    0.0923581
H  0.678423   5.30606   2.08004    0.665213  -0.386213    0.180074 
H  1.42616    4.98882   3.6635    -0.598875  -0.233682    1.06578  
H  2.08986    6.19078   2.64491    0.236405   0.362535   -0.216647 
H  3.10421    1.75385   3.08467    0.149334   0.219001   -0.346573 
H  2.4479    -0.320775  2.09561   -0.200051   0.0543779  -0.169809 
H -0.468631  -0.584772 -0.0161717 -0.429035   0.0644238  -0.487774 
H  2.29141   -1.38959  -0.938133   0.645879   0.00112193  0.115121 
H  2.03143   -2.71301  -3.28824    0.258412  -0.0262117  -0.0216847
H  1.12      -4.86762  -4.09092    0.331754  -0.122418   -0.449215 
H -1.8435    -4.82509  -1.0831     0.0496917  0.171712   -0.0102803
H -0.928909  -2.71368  -0.192548   0.351657  -0.32278    -0.284751 
H -0.0706238  1.8561   -0.64496    0.0176568 -0.0974653  -0.110044 
H  0.850482   3.92948   0.134802  -0.12954    0.335231    0.0880734
36
Energy=-232.585533088 Properties=species:S:1:pos:R:3:forces:R:3
C  5.5037    2.12428    2.99818   1.00522    0.228658   -0.374912  
N  5.54235   0.990967   2.09856   0.6798     0.244904    0.681713  
C  6.66588   0.0868266  2.06368  -0.228514   0.0784525   0.0582937 
C  4.41495   0.699625   1.41078  -1.89982   -0.457434   -1.79914   
C  3.89233   1.57655    0.430535  0.441534  -0.12847     0.088437  
C  2.73022   1.31887   -0.273823 -0.316388  -0.227743    0.00300365
C  2.06819   0.106378  -0.102234  0.0879244 -0.459823    2.01666   
C  0.787113 -0.390463  -0.57811  -1.86406    0.882573   -2.02228   
C -0.46267   0.132914  -0.497097  1.62067    0.0782987   0.998359  
C -1.75752  -0.214797  -1.06721  -0.0484864 -1.36638    -0.945829  
C -2.23805   0.436553  -2.2129    0.359617  -0.0439683   0.617932  
C -3.31356  -0.0667645 -2.89497  -0.559534  -0.0636342   0.155109  
C -3.99767  -1.19055   -2.43829   0.58306    0.386538    0.238893  
N -5.1015   -1.68781   -3.17901  -0.425158   0.242293   -0.749354  
O -5.63731  -0.936842  -3.99566   0.453089  -0.670598    0.743367  
O -5.42986  -2.84083   -2.97796  -0.173905   0.108779   -0.0297616 
C -3.56662  -1.80879   -1.26377  -1.08947   -0.589669   -0.651295  
C -2.47369  -1.33867   -0.61433   1.0306     0.341211    1.00095   
C  2.6061   -0.812745   0.832996  0.490631   0.615003   -0.288072  
C  3.73307  -0.519946   1.57273  -0.237993   0.344041   -0.20441   
H  5.61193   3.0306     2.3985   -0.184056   0.367048    0.139177  
H  6.40781   2.04154    3.59417   0.0282636  0.198013    0.353908  
H  4.64115   2.24698    3.68047   0.158312  -0.565904   -0.58442   
H  7.42989   0.267911   1.27502  -0.542981   0.342379    0.248123  
H  7.11827   0.151654   3.02329   0.862888  -0.0163454   0.777208  
H  6.34735  -0.939413   1.95653  -0.277365  -0.326786   -0.229723  
H  4.45561   2.46015    0.138019 -0.13019   -0.0630872   0.421669  
H  2.37978   2.06601   -0.979398 -0.0832601 -0.237153    0.0545291 
H  0.967624 -1.17792   -1.29211  -0.325969  -0.518834   -0.169423  
H -0.604603  0.891909   0.243943  0.195988   0.823034    0.339025  
H -1.76763   1.34817   -2.53327   0.205668   0.0183316  -0.197231  
H -3.67758   0.39559   -3.7831   -0.101902   0.316828   -0.457302  
H -4.10883  -2.68764   -0.930241  0.0886746  0.14284     0.0809297 
H -2.1617   -1.82564    0.316054  0.0277537  0.163128   -0.448155  
H  2.12814  -1.76819    0.977151 -0.144416  -0.00164378  0.00874811
H  4.02746  -1.21506    2.33435   0.313768  -0.184881    0.12528   
36
Energy=-233.299873202 Properties=species:S:1:pos:R:3:forces:R:3
C -1.69109   3.18273  -3.81586  -0.136011    0.93502    -0.237363 
N -1.08026   3.56309  -2.56038   0.585305    0.387842   -0.737334 
C -1.15951   4.91228  -2.05613  -0.0646073  -0.141577   -0.202755 
C -0.541571  2.58181  -1.80154   1.36192    -1.42393     1.2214   
C  0.560923  1.81478  -2.24783   0.0115495   0.023478   -0.162728 
C  1.12042   0.790101 -1.5062   -0.133764    0.418511   -0.350233 
C  0.661916  0.535227 -0.216755 -0.356195    0.637975    0.46915  
C  1.26295  -0.383027  0.697697  0.405841   -0.867316    0.265443 
C  2.38035  -1.13197   0.516138 -1.003       0.101639    0.128476 
C  2.88547  -2.15415   1.40709   0.330209    0.212652   -0.0736988
C  2.1925   -2.66694   2.5137    0.105789    0.424956   -0.3902   
C  2.72181  -3.69673   3.2449    0.309355   -0.267234    0.0538165
C  3.98162  -4.21539   2.95627  -0.64006     0.428298   -0.461811 
N  4.48053  -5.29156   3.73562   0.0166224  -1.08581     0.113049 
O  3.80411  -6.31761   3.82307   0.455291    1.11536     0.0206859
O  5.57321  -5.13604   4.24507  -0.0211139  -0.131319   -0.0402109
C  4.70694  -3.66904   1.89659   0.639985   -1.02819     0.722997 
C  4.16353  -2.68163   1.14359  -0.087648    0.879486   -0.817728 
C -0.40423   1.3299    0.273768  0.293623   -0.0349158  -0.566003 
C -0.993395  2.31026  -0.497448  0.213894   -0.482156   -0.0917031
H -1.74745   4.08852  -4.4234    0.0894876  -0.115308   -0.272109 
H -2.71544   2.89979  -3.59203  -0.436      -0.351996   -0.161984 
H -1.22546   2.37756  -4.41542   0.13438     0.465401    0.750492 
H -0.414453  5.63706  -2.45373  -0.208782   -0.635773   -0.142005 
H -2.14247   5.24797  -2.28152  -0.913975    0.806969   -0.301778 
H -1.07711   4.94244  -0.979832  0.237424   -0.271122    0.299692 
H  1.06391   2.07758  -3.17603  -0.447586   -0.0889531  -0.0298204
H  1.93935   0.226617 -1.9429   -0.116427    0.120598    0.204385 
H  0.729436 -0.476267  1.62997  -0.024817    0.00892969  0.216136 
H  2.86253  -1.0297   -0.43381   0.495655   -0.0310304  -0.17966  
H  1.25413  -2.22493   2.79489  -0.186544   -0.1113      0.0114819
H  2.20014  -4.12026   4.07166  -0.394513   -0.128415    0.399011 
H  5.68278  -4.09343   1.68386  -0.0669474   0.189848   -0.0211616
H  4.75552  -2.25253   0.32781  -0.328312   -0.226372    0.250126 
H -0.771414  1.17062   1.27472   0.00192635 -0.104516    0.0621133
H -1.8601    2.80428  -0.104145 -0.121956    0.370256    0.0518357
36
Energy=-232.362838155 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82405   -0.552428   1.57097    0.57494      0.884429   -0.130443  
N  6.09132   -0.098118   0.408269   1.05621     -0.002213    0.0547599 
C  6.75857    0.286339  -0.811623  -0.194836    -0.212009    0.0758812 
C  4.74393   -0.211459   0.433507  -2.65023      0.255179   -0.0144409 
C  3.95007    0.534388   1.33712    0.433248    -0.188343    0.0118153 
C  2.5729     0.424931   1.40372   -0.264851     0.0644377  -0.28864   
C  1.89483   -0.378118   0.490927   0.580365     0.729936   -2.46031   
C  0.485546  -0.370656   0.0421694 -1.22383      0.106791    1.71789   
C -0.39822    0.522744  -0.470895   1.7596      -0.948268    1.6518    
C -1.84127    0.382018  -0.438615  -0.482316    -0.062121   -0.984963  
C -2.61531   -0.191502   0.581044   0.958032     0.126152   -0.421698  
C -3.98255   -0.168855   0.507586  -0.584754    -0.0709343  -0.460766  
C -4.6382     0.358277  -0.602232   1.0841      -0.0123289   0.0726529 
N -6.0569     0.380595  -0.638528  -1.27144     -0.727435    0.0780251 
O -6.64766   -0.69883   -0.70021    0.664642     1.06081     0.104811  
O -6.60074    1.46576   -0.572658   0.128122    -0.251364   -0.191613  
C -3.87589    0.873748  -1.65137   -1.49336      0.271563   -0.018101  
C -2.5238     0.894055  -1.55802    1.11455      0.145998   -0.217726  
C  2.66564   -1.09046   -0.461547   0.356526     0.265652    0.668919  
C  4.04315   -1.019     -0.480452  -0.207073    -0.108284    0.585243  
H  6.71768    0.204605   2.35093   -0.000540154 -0.129037    0.401705  
H  7.86724   -0.536999   1.26936    0.26488     -0.22616     0.23092   
H  6.59594   -1.54568    2.00223   -0.333127     0.39628    -0.6195    
H  6.7125     1.36198   -1.09337   -0.167574    -0.41016     0.600369  
H  7.77219   -0.0102317 -0.69185    1.0624       0.0643016  -0.102346  
H  6.38604   -0.271691  -1.65775   -0.340857    -0.18679    -0.403796  
H  4.4106     1.29771    1.96071    0.120693    -0.441767    0.0615399 
H  2.0463     1.0055     2.15505   -0.0859668   -0.0520772  -0.263345  
H  0.111032  -1.32004    0.389846  -0.777062    -0.42955    -0.231968  
H  0.0117408  1.46255   -0.77757   -0.101358     0.42497    -0.346332  
H -2.1218    -0.67048    1.40687    0.0473224    0.082253    0.233374  
H -4.59014   -0.573151   1.28376   -0.167379    -0.264458    0.487016  
H -4.40696    1.28689   -2.50278    0.189738    -0.0890286   0.00218651
H -1.94182    1.28543   -2.39957   -0.197315    -0.097585    0.419199  
H  2.17089   -1.70746   -1.1941    -0.126591    -0.00364891 -0.0270884 
H  4.56922   -1.66093   -1.15949    0.275085     0.0348113  -0.27503   
36
Energy=-232.121249482 Properties=species:S:1:pos:R:3:forces:R:3
C  1.54345    5.69157   0.898488   -0.416726   0.110913   0.554526  
N  0.495446   4.88057   0.317787    0.418706   1.55809   -0.255346  
C -0.496415   5.48197  -0.539522    0.778939   0.19997   -0.531475  
C  0.584117   3.53415   0.408433   -0.115721  -2.4372     0.212187  
C  0.497581   2.86357   1.65176    -0.257053   0.350761  -0.239472  
C  0.606913   1.49086   1.78107    -0.0636852 -0.835073  -0.168621  
C  0.714796   0.692489  0.645808    1.98306    0.140956  -3.28381   
C  0.952681  -0.725815  0.198728   -0.576665  -1.44196    3.22855   
C  1.92814   -1.51826  -0.314059   -0.139571   1.21988   -1.27153   
C  1.99624   -2.95532  -0.606961   -1.23876    0.232472   1.37464   
C  3.14643   -3.66473  -0.983206   -0.353745   0.805485  -0.0152199 
C  3.17413   -5.03138  -0.90093    -0.270261  -0.226922  -0.197786  
C  2.05031   -5.75493  -0.509828    0.0327832  0.571126   0.209983  
N  2.13258   -7.1685   -0.410835   -0.798624  -0.47722   -0.00824668
O  1.14531   -7.78172  -0.00187369  0.847253   0.48871   -0.256322  
O  3.16702   -7.6883   -0.781537   -0.0355376 -0.249128   0.149933  
C  0.880719  -5.06194  -0.194655   -0.215871  -1.21982    0.15608   
C  0.867294  -3.70703  -0.23079    -0.562807   0.728284  -0.105788  
C  0.745264   1.33885  -0.615172   -0.16103    1.27362    0.506834  
C  0.69466    2.71279  -0.72809    -0.0330992 -0.0673423  0.259887  
H  2.16079    5.06735   1.54809     0.0139119 -0.0194246 -0.241408  
H  1.02949    6.39453   1.54744     0.173714   0.590484   0.22715   
H  2.20297    6.25939   0.214987   -0.420475  -0.446609  -0.102546  
H -0.30653    5.41617  -1.6341      0.0788013 -0.122073   0.451689  
H -1.42912    5.02736  -0.309066   -0.897667  -0.573674  -0.0596832 
H -0.614044   6.53015  -0.308041    0.243097   0.373752   0.175009  
H  0.249767   3.42131   2.55238     0.384881   0.0792118 -0.230514  
H  0.568838   1.06331   2.77838     0.0388574 -0.0885531 -0.189495  
H  0.127018  -1.19484   0.709385   -0.417563  -1.19523   -0.0960062 
H  2.71369   -1.01367  -0.837183    0.798423   0.535823   0.138459  
H  3.99534   -3.12417  -1.36019     0.255404   0.0833728  0.119959  
H  4.04618   -5.58841  -1.1545      0.507625  -0.158176  -0.155734  
H  0.0193796 -5.64464   0.115472    0.0408801  0.132574  -0.0920433 
H -0.0653108 -3.18141   0.00171523  0.481478  -0.23028   -0.0101545 
H  0.810233   0.749214 -1.51529     0.0883642  0.0220831 -0.0306879 
H  0.824779   3.14088  -1.70263    -0.191316   0.291125  -0.222984  
36
Energy=-232.195085822 Properties=species:S:1:pos:R:3:forces:R:3
C  0.778715  -2.45406   5.15921  -0.587625    -0.173859    0.443786 
N -0.0411831 -2.57591   3.97332   0.0826174   -0.635026    1.06436  
C -1.3824    -3.10397   4.02769  -0.156355     0.722015    0.474294 
C  0.419623  -2.02951   2.82526   0.794691     0.540896   -2.17626  
C  1.60452   -2.49049   2.20354  -0.359699    -0.142299    0.137041 
C  2.11441   -1.93874   1.04225   0.0480657    0.347385   -0.790648 
C  1.40499   -0.943206  0.376292 -2.2818       3.28855     0.859412 
C  1.47576    0.028723 -0.777096  3.02292     -2.01721    -1.11499  
C  1.61505    1.35144  -1.04815  -0.538206    -1.30603     0.863777 
C  1.96453    1.95844  -2.31341  -0.304022    -0.0782571  -0.0713639
C  2.2815     1.22555  -3.46674  -0.0313186    0.100165    0.38654  
C  2.50944    1.86857  -4.65411   0.149758     0.190619   -0.0945153
C  2.50029    3.25872  -4.73672  -0.309154    -0.178506    0.446283 
N  2.71289    3.88486  -5.99271   0.463405     0.800714    0.0250375
O  2.92349    5.0987   -6.0074   -0.292162    -0.935587   -0.0171786
O  2.71653    3.16867  -6.97492  -0.0385344    0.18217    -0.170758 
C  2.24898    3.99924  -3.58087   0.150079     0.719318   -0.972348 
C  1.97701    3.36217  -2.41577  -0.138582    -0.153358    1.29783  
C  0.185224  -0.505557  0.950248 -0.0264391   -0.927352    1.23811  
C -0.28378   -1.0223    2.14021   0.212257    -0.0983831  -0.0450151
H  0.272675  -3.01298   5.94932   0.27339     -0.0994704   0.0547396
H  0.753136  -1.41022   5.45784   0.335143     0.402224    0.274119 
H  1.83471   -2.78107   5.10897  -0.635512     0.00927699 -0.452594 
H -2.20273   -2.40594   3.74786   0.632114    -0.151653    0.0324308
H -1.40766   -3.95888   3.39665  -0.324341    -0.77013    -0.855269 
H -1.6071    -3.46371   5.02078   0.0268434    0.0684095   0.411016 
H  2.11117   -3.37264   2.58919  -0.0367118    0.382879    0.233151 
H  3.05133   -2.32817   0.655733 -0.117873     0.155444   -0.0671498
H  1.71789   -0.681336 -1.55147   0.161052     0.267743   -1.30635  
H  1.33686    2.02173  -0.261592  0.203925     0.498439    0.375759 
H  2.36785    0.156369 -3.40068  -0.115601    -0.133506   -0.106777 
H  2.7238     1.33045  -5.54828   0.107564    -0.38133    -0.397028 
H  2.23845    5.08077  -3.66927   0.0432807   -0.13209     0.119175 
H  1.80077    3.96029  -1.51507  -0.056051    -0.285378   -0.348857 
H -0.397854   0.251303  0.450958  0.000121676  0.0533259   0.0816229
H -1.15875   -0.575912  2.57042  -0.357245    -0.130156    0.168614 
36
Energy=-233.340639001 Properties=species:S:1:pos:R:3:forces:R:3
C -1.76912   4.98705     0.156572   1.29768     0.205534  -0.273457  
N -1.91504   3.73854     0.86209   -3.01814     1.96654    0.903395  
C -2.44519   3.95735     2.19033   -0.058925    0.111806   0.0501263 
C -1.13415   2.66259     0.628249   0.761379   -1.3601    -0.471581  
C  0.251193  2.75273     0.610484   0.625668   -0.109734   0.46136   
C  1.04974   1.66562     0.35345    0.40678    -0.515737  -0.11144   
C  0.492548  0.407405    0.0843157 -0.518198    0.658929   0.171793  
C  1.25821  -0.781502   -0.112229  -0.85878    -0.839699  -0.171644  
C  2.53984  -0.894473   -0.471857   0.0860813   0.188101   0.172043  
C  3.26662  -2.10947    -0.646272   0.354354   -0.569848  -0.482347  
C  2.74255  -3.3861     -0.434832  -0.191144   -0.853868   0.408157  
C  3.4767   -4.53785    -0.676046  -0.135297    0.0993444 -0.0631181 
C  4.78291  -4.41978    -1.15551   -0.207734   -0.250201  -0.0370258 
N  5.5449   -5.59393    -1.4373     0.851559    0.0106124 -0.0609494 
O  5.04801  -6.67477    -1.21214   -0.426659   -0.293998   0.0866861 
O  6.68656  -5.46928    -1.86685   -0.508584    0.289274   0.105781  
C  5.32699  -3.16639    -1.40385    0.328866   -0.0321381 -0.303334  
C  4.56842  -2.04917    -1.16894    0.168882    0.310954  -0.0949243 
C -0.916897  0.329456    0.0914615  0.386213   -0.431354   0.00651359
C -1.71158   1.40489     0.367169  -0.390718    0.584443  -0.36502   
H -2.18272   4.91975    -0.832295  -0.759233   -0.0321231 -0.466585  
H -0.711681  5.06485    -0.0290483  0.842901    0.765666  -0.151927  
H -2.11371   5.91922     0.650343   0.0549157  -1.01915   -0.0203271 
H -3.34866   4.60022     2.22407    0.537316   -0.390689  -0.323055  
H -2.67195   3.01725     2.64121   -0.31584    -0.723669   0.327229  
H -1.65789   4.4129      2.79193    0.0260738   0.328637   0.385385  
H  0.738256  3.63199     1.00156   -0.0552591   0.358601  -0.357343  
H  2.13561   1.75169     0.402857  -0.328038    0.0698253  0.0308867 
H  0.652976 -1.69316    -0.0315567  0.288003    0.260263   0.0771362 
H  3.0998   -0.00441859 -0.660278   0.309601    0.436875  -0.0178083 
H  1.74816  -3.52254    -0.0239632  0.0906401   0.156894  -0.136469  
H  3.04686  -5.53578    -0.54325    0.203306    0.489552   0.0337705 
H  6.32672  -3.11035    -1.83697   -0.308755    0.0445016  0.223058  
H  4.97535  -1.08599    -1.43188    0.0730954   0.128608   0.0954159 
H -1.38053  -0.6175     -0.144839  -0.00416472 -0.0662428  0.0187187 
H -2.79546   1.33011     0.247854   0.392149    0.0235907  0.350898  
36
Energy=-232.440183895 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72966   1.26316    0.575913   0.687106   0.226372   -0.597087   
N  6.0907    0.255808  -0.239767   1.92685    0.0468035   0.460238   
C  6.74354  -0.0154089 -1.50278   -0.422156  -0.806913   -0.0335273  
C  4.753     0.0933294 -0.160396  -2.1146    -0.690185    0.282391   
C  3.87577   1.16027   -0.300903  -0.369456   0.307122   -0.589749   
C  2.51518   1.00401   -0.201245  -0.570881  -0.0953081  -0.0345116  
C  1.94945  -0.251949   0.0604925  0.915709   0.472738   -0.53887    
C  0.536448 -0.459974   0.0872596 -0.711059  -1.39103     0.578765   
C -0.466924  0.422023   0.0869836 -0.172413   1.86362     1.62916    
C -1.88943   0.279795   0.410889  -0.0401468 -1.72746    -1.69758    
C -2.87412   1.11904    0.935482   0.462334   0.471566    0.395032   
C -4.22312   0.800697   0.884824  -0.181722  -0.355838   -0.156623   
C -4.61378  -0.396211   0.280828   0.500529   0.378265    0.251143   
N -5.99585  -0.744127   0.192703  -1.50528   -0.338031    0.701101   
O -6.61551  -0.389981  -0.78526    0.292135   0.0947497  -0.293753   
O -6.51959  -1.34755    1.12277    0.828104   0.343129   -0.457457   
C -3.66364  -1.24203   -0.2764    -0.582841  -0.323458   -0.200495   
C -2.34014  -0.889533  -0.222366  -0.49577   -0.441691   -0.00474974 
C  2.85058  -1.32747    0.215053  -0.852028   0.00206666  0.0118042  
C  4.20236  -1.17733    0.0957685  0.628014   0.254126    0.484497   
H  6.37016   2.24922    0.34814   -0.598718   0.820512    0.274452   
H  7.716     1.26049    0.144864   0.901245   0.196869    0.584171   
H  6.82062   1.13584    1.67456   -0.57358   -0.455156   -0.766604   
H  6.14917   0.19973   -2.41444    0.0346884 -0.00458502  0.589897   
H  7.65709   0.534102  -1.54719    0.551548   0.387512   -0.293581   
H  7.01251  -1.0722    -1.4908    -0.0158849 -0.26142    -0.404897   
H  4.22951   2.09919   -0.696581   0.268267   0.218374    0.399072   
H  1.84646   1.84791   -0.373301   0.302672  -0.190875    0.0407342  
H  0.301056 -1.52331    0.220847  -0.130499   0.258589   -0.000659316
H -0.233274  1.46432    0.0703619  0.539801   0.695147   -0.173232   
H -2.61195   2.03712    1.4499     0.162593  -0.0258707  -0.180035   
H -4.99218   1.48059    1.26502    0.478723  -0.287489   -0.0587379  
H -4.00633  -2.13818   -0.795677   0.21139    0.213034    0.195572   
H -1.61922  -1.51827   -0.719769  -0.0627532 -0.0651803   0.0334252  
H  2.45075  -2.30324    0.450713  -0.0696043 -0.0762445  -0.0370463  
H  4.8694   -2.00873    0.337535  -0.222323   0.286137   -0.392258   
36
Energy=-232.517432894 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57965    -0.281888  -2.07848   -0.246984   0.164238   -1.05387   
N  5.53908    -1.24464   -1.81043    2.39194   -1.31673     0.576222  
C  5.67135    -2.47737   -2.55656    0.753011  -0.106781    0.432778  
C  4.30676    -0.863432  -1.41268   -1.75314    0.492725    1.08676   
C  3.56637     0.0747128 -2.11931   -0.231443  -0.145384   -0.421251  
C  2.3207      0.480821  -1.70829   -1.5327     0.0864347   0.595457  
C  1.74281    -0.0327852 -0.538572   0.720998  -1.77967     0.00363329
C  0.360055   -0.0533832 -0.0442348 -0.515274   1.26862    -0.811553  
C -0.00868664  0.669851   1.01672    0.19288   -0.789245   -0.454552  
C -1.36083     0.90037    1.41417   -0.970725   0.173093    1.04089   
C -2.4856      0.16765    1.03058   -0.352746  -0.162354   -0.528227  
C -3.75779     0.464675   1.49641   -0.0822285  0.157041    0.228283  
C -3.92126     1.52763    2.38715    0.356711  -0.506799   -0.44828   
N -5.22354     1.8345     2.88597   -1.14841    0.0916702   1.24226   
O -5.9227      2.6091     2.27199    0.270189  -0.00925351 -0.377758  
O -5.57402     1.32699    3.94571    0.592916   0.062953   -0.701844  
C -2.82087     2.26062    2.81206   -0.536724   0.156765    0.408719  
C -1.57567     1.93053    2.34374    0.311322  -0.031087    0.0914775 
C  2.50936    -0.975757   0.179672  -0.151481   0.302468    0.0820727 
C  3.73921    -1.39577   -0.23884    0.993364   0.300366    0.0787503 
H  6.30484     0.716456  -1.79345   -0.181947   0.305714    0.735678  
H  6.57377    -0.23593   -3.1539     0.84773    0.373893   -1.02296   
H  7.61182    -0.504421  -1.73702   -0.834495  -0.279493    0.182207  
H  5.72538    -3.39294   -1.93246   -0.0213667  0.518914   -0.113057  
H  4.86494    -2.57667   -3.24818   -0.818213  -0.233649   -0.528346  
H  6.5838     -2.39155   -3.14763    0.0686784 -0.321569    0.0925321 
H  3.86342     0.353185  -3.11805    0.406619   0.359079    0.0948258 
H  1.73686     1.17543   -2.31294    0.178702  -0.153807    0.108869  
H -0.41651    -0.564054  -0.627411   0.510288   0.300576   -0.0578372 
H  0.750381    1.07433    1.65034    0.300083   0.547225    0.0791785 
H -2.40981    -0.638427   0.308963   0.154164   0.0289937   0.18709   
H -4.62957    -0.137047   1.22039    0.464636   0.269585    0.00216822
H -2.97395     3.04387    3.55589    0.166911  -0.172314   -0.307225  
H -0.721656    2.46011    2.73444    0.071237   0.126608   -0.0668086 
H  2.10866    -1.36717    1.10366   -0.0854455 -0.0809454  -0.014686  
H  4.34759    -2.03644    0.40461   -0.289067   0.00212129 -0.4416    
36
Energy=-232.300001303 Properties=species:S:1:pos:R:3:forces:R:3
C -3.95216   -2.56681    1.16294   -0.0134909   0.925782  -0.120698  
N -2.81485   -2.71934    0.287459  -1.80138    -2.10231   -0.0521184 
C -2.48818   -4.11214    0.071239  -0.371573   -0.240875  -0.0169887 
C -1.82378   -1.8034     0.25601    1.36584     1.42624   -0.263083  
C -1.23891   -1.31665    1.41731    0.293406   -0.110159   0.424195  
C -0.244272  -0.370286   1.39187    0.445584    0.598218  -0.148681  
C  0.219601   0.157841   0.178649   1.60499    -2.13602   -0.201632  
C  1.59737    0.753372   0.212089  -1.41809     2.16386    0.0101612 
C  2.74728    0.612035  -0.453044  -1.34549    -1.2387    -0.522365  
C  3.8772     1.47469   -0.666071   0.838263    1.62158    1.53821   
C  3.7548     2.73535   -1.25334   -0.100918    0.348222  -0.470414  
C  4.79387    3.65404   -1.25951    0.306598    0.0944668  0.147314  
C  6.00296    3.31232   -0.650132  -0.432756   -0.100732  -0.144107  
N  7.0817     4.2472    -0.616922   1.19538     0.497816  -0.545957  
O  6.88361    5.3342    -0.121963  -0.406988    0.105677   0.133669  
O  8.15563    3.93777   -1.1213    -0.811263   -0.34305    0.381372  
C  6.15101    2.07766   -0.0317541  0.54563     0.218516  -0.0372732 
C  5.09874    1.1993    -0.0308529 -0.253411   -0.487278  -0.0067886 
C -0.390915  -0.333759  -0.995345   0.836865    0.593373   0.0524089 
C -1.36551   -1.28966   -0.972586  -1.06251     0.120133   0.141883  
H -4.75022   -3.18426    0.795103  -0.223967   -0.697506  -0.00714746
H -4.30155   -1.57058    0.952922  -0.233119    0.775791   0.372879  
H -3.85472   -2.68592    2.26195    0.381918   -0.185464  -0.481216  
H -2.99982   -4.57316   -0.798462   0.0810252   0.376425   0.357832  
H -1.43377   -4.22388   -0.0479763  0.790439   -0.110135  -0.303995  
H -2.76143   -4.65429    0.977169  -0.0676438  -0.337344  -0.0336091 
H -1.4069    -1.82011    2.35624   -0.500581    0.143989   0.1303    
H  0.237725  -0.048074   2.31535   -0.132843   -0.176462  -0.205278  
H  1.46045    1.64155    0.841631   0.661081    0.173539  -0.0860709 
H  2.9284    -0.302102  -0.975349  -0.318797   -0.828431  -0.487651  
H  2.84848    3.02547   -1.77358   -0.0505211  -0.178849   0.236179  
H  4.67863    4.65422   -1.6892     0.00378617 -0.514522   0.110504  
H  7.08595    1.86609    0.489111  -0.323933   -0.0717452 -0.210592  
H  5.2012     0.273753   0.512583  -0.0125606  -0.140093  -0.00324109
H -0.0810552  0.0757733 -1.94602    0.168682   -0.0391916 -0.047409  
H -1.89223   -1.55707   -1.89219    0.362346   -0.144759   0.35941   
36
Energy=-232.207079339 Properties=species:S:1:pos:R:3:forces:R:3
C -2.69053    2.30434  -3.88549   0.550565   0.953515   0.281766 
N -2.6209     1.45703  -2.7211   -3.13714   -0.862258  -1.15355  
C -3.82146    1.53513  -1.91745  -0.242498   0.0313452 -0.40768  
C -1.4552     1.127    -2.1258    1.65197   -0.669574   0.511568 
C -0.526305   2.08823  -1.75056   0.135875   0.377776   0.329377 
C  0.669635   1.75677  -1.16283   0.784585  -0.34104    0.317794 
C  1.01099    0.41784  -0.924606 -1.09279   -0.529782   2.18772  
C  2.00852    0.144449  0.170295  1.25386    0.30453   -2.31002  
C  2.1363    -0.764428  1.14101  -1.6871     0.953001   1.07775  
C  3.25764   -1.00232   2.04831   1.28034   -0.432934  -1.16969  
C  3.41924   -1.13683   3.4285   -0.587208   0.351013   0.21085  
C  4.60603   -1.57588   3.99636   0.327546  -0.0391121 -0.159557 
C  5.67549   -1.90397   3.16052  -0.438079   0.234804   0.159772 
N  6.90606   -2.37439   3.71137   0.921424   0.0838404  1.15328  
O  7.28442   -3.48467   3.4115   -0.141523  -0.137062  -0.47381  
O  7.51305   -1.66213   4.50364  -0.717314  -0.0971952 -0.525032 
C  5.54113   -1.80893   1.78153   0.561775  -0.457449   0.0413673
C  4.34926   -1.38602   1.25294   0.489325  -0.0112069 -0.0584536
C  0.0656704 -0.552237 -1.32208   0.680738  -0.155121   0.430122 
C -1.13259   -0.223045 -1.88768  -0.207322   0.135833  -0.97437  
H -1.97626    2.01718  -4.63436   0.145529  -0.66355   -0.483446 
H -2.3062     3.24647  -3.53427  -0.10728    1.3529    -0.227132 
H -3.68265    2.47594  -4.35212   0.553905  -0.624124   0.662472 
H -4.65325    0.892943 -2.27298   0.444789   0.246028  -0.0278311
H -3.5974     1.2829   -0.905191  0.134435  -0.377045   0.701547 
H -4.14644    2.57613  -1.9176   -0.351365   0.139806   0.0522569
H -0.809798   3.12848  -1.72263   0.0164544  0.150325  -0.500876 
H  1.35549    2.53436  -0.825345 -0.250248  -0.138544  -0.0560105
H  2.88777    0.735737 -0.114709  0.124044  -0.0258116  0.639569 
H  1.25991   -1.26065   1.4973   -0.727333  -0.471616  -0.134396 
H  2.62922   -0.853384  4.11535  -0.106804  -0.0878783 -0.204495 
H  4.71341   -1.7142    5.07692  -0.121814   0.208008  -0.502718 
H  6.37354   -2.13211   1.15478  -0.282779   0.184564   0.12308  
H  4.2334    -1.38381   0.181015  0.0531536  0.11082   -0.0517497
H  0.310611  -1.59551  -1.1839    0.0170164 -0.0477498  0.151    
H -1.78345   -1.00526  -2.28659   0.0712645  0.350942   0.389518 
36
Energy=-232.283170237 Properties=species:S:1:pos:R:3:forces:R:3
C  5.01657   4.09554   1.59381   -1.0212     -0.0562983  0.180935  
N  5.07775   2.68638   1.28924    2.46139     1.19386    0.888401  
C  6.39162   2.29365   0.827555   0.426475    0.0919624  0.469342  
C  4.00297   2.01205   0.828528  -1.67584    -1.13791   -0.45481   
C  3.22493   2.49769  -0.21379    0.112454   -0.049011  -0.473723  
C  2.11904   1.82567  -0.673117  -1.09472    -1.13634   -0.494927  
C  1.71875   0.612772 -0.0946416  1.56955    -0.938399   0.501095  
C  0.849187 -0.47321  -0.581385  -1.65006     0.361407  -1.0795    
C -0.275458 -0.808336  0.0570012 -0.235026    0.426102   1.39956   
C -1.44074  -1.64796  -0.189001   0.471058   -1.15259   -2.43938   
C -2.75909  -1.20963  -0.326669  -0.271961    0.319523   0.54161   
C -3.74701  -1.99941  -0.895844  -0.00427497 -0.315165  -0.157243  
C -3.41244  -3.27463  -1.35619    0.167561    0.42161    0.262374  
N -4.4013   -4.10152  -1.97037   -1.09952    -1.01606    0.0777375 
O -4.89869  -3.72587  -3.0083     0.131116    0.381403  -0.143111  
O -4.74296  -5.13854  -1.41242    0.703339    0.686979  -0.089462  
C -2.10486  -3.73269  -1.2609    -0.365412   -0.570625  -0.158843  
C -1.14999  -2.92032  -0.706734   0.195574   -0.0804937 -0.0291706 
C  2.50863   0.134582  0.973108  -0.347898    0.118825  -0.0248773 
C  3.62023   0.791249  1.41721    0.289655    0.799144   0.71649   
H  5.72729   4.30961   2.37002    0.735628    0.131469   0.124148  
H  4.07065   4.21072   2.09444   -0.742466    0.435171   0.0215066 
H  5.08965   4.85765   0.790474   0.116431   -0.595438   0.00547085
H  6.92991   1.59964   1.50525   -0.37609     0.30533   -0.155849  
H  6.32268   1.84911  -0.13998    0.0384964  -0.575356  -0.778097  
H  6.9751    3.2078    0.712764   0.244813   -0.167866   0.090947  
H  3.5887    3.30927  -0.823932  -0.103007    0.429892   0.325179  
H  1.55969   2.20026  -1.53088    0.165636   -0.0405598  0.195414  
H  1.04435  -0.912863 -1.56756   -0.0197039   0.44045    0.213528  
H -0.414572 -0.471908  1.06135    0.228894    1.16834    0.666722  
H -3.07105  -0.243557  0.0549278  0.26127     0.0279288 -0.117717  
H -4.77001  -1.63526  -1.03416    0.499613   -0.108361   0.179822  
H -1.86352  -4.70788  -1.68628    0.0111874   0.284212   0.249117  
H -0.126104 -3.25809  -0.70249    0.082846   -0.017445   0.0788071 
H  2.20967  -0.780351  1.46407    0.0430903  -0.0868682 -0.0624342 
H  4.13478   0.449522  2.31892    0.0511056   0.0211898 -0.529063  
36
Energy=-232.61733406 Properties=species:S:1:pos:R:3:forces:R:3
C  4.02835  -0.0706396  4.89063    0.495817  -0.379276    0.530599 
N  4.42089  -0.584945   3.59776    0.461169  -0.50585     1.01663  
C  5.84696  -0.606773   3.3542    -0.0536219 -0.229249    0.771792 
C  3.58507  -0.418809   2.55088   -1.24474   -0.132927   -1.72382  
C  3.03517   0.81793    2.24151    0.230681   0.456686   -0.357762 
C  2.16884   0.988614   1.18989   -0.841452  -0.0440305  -0.984272 
C  1.79071  -0.0935019  0.382401   1.29293   -0.589805    0.747453 
C  1.01879  -0.112964  -0.828749  -0.81509    0.468688   -1.14147  
C -0.228785  0.357551  -0.911538  -2.02207   -0.601542    1.09015  
C -1.25847   0.266527  -1.9524     1.81518    0.738791   -1.47138  
C -2.64758   0.404855  -1.97202   -0.332672  -0.247213    0.630279 
C -3.36007   0.561978  -3.15158    0.147062   0.0699267  -0.0740382
C -2.66568   0.592059  -4.36275   -0.211206   0.0752795   0.173124 
N -3.37421   0.78222   -5.5877     0.0479799 -0.388255   -0.873081 
O -4.4712    1.29275   -5.54556   -0.338028   0.202866    0.309316 
O -2.86706   0.393819  -6.63432    0.16421    0.17545     0.703192 
C -1.2811    0.48543   -4.37886    0.122805   0.00365656 -0.576693 
C -0.606859  0.34653   -3.19357   -0.0942467 -0.106187   -0.828543 
C  2.34477  -1.34888    0.713633  -0.134505   0.173844   -0.357755 
C  3.22226  -1.51617    1.74617   -0.0317816 -0.167571    0.869174 
H  4.62349   0.787157   5.14252    0.040481   1.10121     0.137043 
H  4.42483  -0.836761   5.53448   -0.200325  -0.497202    0.976138 
H  2.96757   0.109343   5.16236    0.655615  -0.275049   -0.970418 
H  6.32095  -1.60036    3.49128   -0.382898   0.352253    0.0551859
H  6.05429  -0.257216   2.36763    0.127479   0.0814515  -0.814911 
H  6.30221   0.106104   4.04256    0.334254  -0.0793802   0.093459 
H  3.43555   1.71259    2.69156   -0.195582  -0.0257482   0.49198  
H  1.79717   1.98117    0.93367    0.108127  -0.231767    0.0968999
H  1.47202  -0.559838  -1.72251   -0.0105599 -0.0533632   0.556639 
H -0.711871  0.689381  -0.0183588  0.152802   0.396284    0.920543 
H -3.22951   0.34518   -1.05877    0.215312   0.0975147   0.071763 
H -4.44507   0.706925  -3.15662    0.515731  -0.165251    0.0638981
H -0.764032  0.575396  -5.33527   -0.134496  -0.103689    0.30445  
H  0.47109   0.335894  -3.21266   -0.0520464 -0.014606   -0.114052 
H  2.04891  -2.21068    0.132873   0.0182741 -0.00716298 -0.0846972
H  3.53594  -2.52072    2.04128    0.149405   0.451225   -0.236802 
36
Energy=-232.498954576 Properties=species:S:1:pos:R:3:forces:R:3
C -1.47725    1.54359    4.81884  -0.998487   0.310533  -0.181798 
N -0.800687   2.34723    3.82809  -0.491573   0.832059   2.76656  
C -1.37662    3.66258    3.65069  -0.221724  -0.0791598 -0.232367 
C -0.148073   1.75944    2.80304   1.4207    -0.601712  -1.35988  
C -0.76409    0.824273   1.9823   -0.444623   0.0997755 -0.621668 
C -0.0991045  0.208597   0.950653  0.290134  -0.107642  -0.431608 
C  1.24818    0.493931   0.687181 -1.16954    0.26653    0.638625 
C  1.91194   -0.0796429 -0.442163  1.91886   -0.231418  -0.45042  
C  1.50134   -0.955269  -1.36377  -1.3209     0.215486   0.643775 
C  2.09667   -1.57574   -2.52288   2.43368    0.104468  -0.537606 
C  2.31525   -0.894292  -3.72162  -0.275477   0.188497  -0.41815  
C  3.11984   -1.40597   -4.72886   0.181217  -0.39831   -0.182896 
C  3.74137   -2.64159   -4.53657  -0.496031   0.441117   0.259002 
N  4.59294   -3.18727   -5.54453   0.325747  -0.541892  -1.58992  
O  5.77826   -2.94769   -5.48586   0.0607303  0.122743   0.403682 
O  4.09602   -3.8394    -6.45625  -0.0927311  0.461723   0.904319 
C  3.56881   -3.33429   -3.34532   0.39158   -0.303949  -0.444708 
C  2.77911   -2.79259   -2.36464  -0.367436   0.119392   0.466708 
C  1.86889    1.43592    1.53573   0.356692  -0.541395  -0.770015 
C  1.20321    2.06408    2.54884  -0.253162  -0.155741   0.760495 
H -1.79166    0.59121    4.43469   0.335084  -0.803002  -0.144562 
H -2.4044     2.08119    4.91918  -0.741771  -0.0481011  0.86198  
H -1.02749    1.41797    5.82553   0.315032   0.244638  -0.762939 
H -2.0445     3.99219    4.47287   0.575851  -0.410057  -0.443286 
H -0.588993   4.37353    3.53807   0.607397   0.7184     0.0137994
H -1.93479    3.66058    2.71381  -0.408946   0.208539  -0.168759 
H -1.83652    0.711885   2.00506  -0.115571  -0.265006   0.457229 
H -0.622943  -0.478629   0.285619  0.0645091  0.210482   0.295147 
H  2.966      0.225143  -0.43996  -0.169123  -0.0352831 -0.476881 
H  0.506325  -1.33873   -1.29926  -0.942645  -0.0113354  0.376567 
H  1.81916    0.0475353 -3.92919   0.0946344 -0.0211583  0.29182  
H  3.31632   -0.849312  -5.6507   -0.226019  -0.220379   0.43056  
H  4.11765   -4.26616   -3.20184  -0.298115   0.256076   0.0580264
H  2.70944   -3.30462   -1.41837  -0.0922226 -0.0517453  0.0931215
H  2.91582    1.65469    1.38214   0.0787893  0.0312284 -0.0814659
H  1.74894    2.69678    3.25346  -0.324533  -0.0044045 -0.422485 
36
Energy=-232.07795487 Properties=species:S:1:pos:R:3:forces:R:3
C  2.98121    3.03971    4.77564   -0.0857639  -1.31584    0.347623  
N  2.19781    3.19466    3.57559   -0.0800889   3.35983    1.23295   
C  1.08308    4.09645    3.77121    0.408458    0.818656  -0.293561  
C  2.0802     2.22806    2.64072    0.162477   -1.28426   -1.36358   
C  1.7302     0.926223   2.97291   -0.393943   -0.350706   0.1053    
C  1.62858   -0.0654387  2.02853    0.0505973  -0.551957  -0.64313   
C  1.88779    0.196026   0.675595  -2.41323     0.910194  -0.68252   
C  1.25278   -0.729765  -0.326535   2.16302    -1.26697    0.371666  
C  0.592279  -0.596807  -1.48011   -0.667734    1.94948   -0.153404  
C  0.212427  -1.44275   -2.60709    1.21462    -2.38083    0.869852  
C  0.51411   -1.23428   -3.95419   -0.220274    0.641881  -0.324557  
C  0.428957  -2.24702   -4.89801   -0.279571   -0.144493   0.0438676 
C  0.0365288 -3.52293   -4.48802    0.231853    0.429725  -0.143093  
N -0.0330547 -4.58032   -5.445      0.131683   -1.26155   -0.0964575 
O -0.585792  -4.37729   -6.50286   -0.00457704  0.502034  -0.153439  
O  0.442676  -5.67064   -5.14779   -0.176063    0.710094   0.254305  
C -0.244208  -3.77332   -3.15117   -0.00963096 -0.640326  -0.193018  
C -0.135283  -2.75323   -2.24212   -0.0844782  -0.216807   0.117019  
C  2.25595    1.51941    0.350351  -0.192841   -0.63736   -0.590709  
C  2.3373     2.51106    1.28528    0.812602    0.253883   0.615554  
H  4.0312     3.11165    4.56164    0.670908    0.56475   -0.225121  
H  2.85929    2.00328    5.03949    0.00388514 -0.724154   0.922804  
H  2.72921    3.66398    5.65784   -0.0461756  -0.267166  -0.953254  
H  0.851765   4.7485     2.90402    0.277095   -0.433905   0.288775  
H  0.207451   3.54644    4.03436   -1.01601    -0.455491   0.0905002 
H  1.33399    4.71847    4.63111   -0.147785    0.279233  -0.29458   
H  1.32861    0.709716   3.95021    0.400338   -0.0160247  0.320448  
H  1.29561   -1.06527    2.30859    0.0166869   0.295682   0.00218603
H  1.66534   -1.71301   -0.0677893 -0.322505   -0.257566  -0.417768  
H  0.0942011  0.326407  -1.68221    0.302776    1.39541    0.139465  
H  0.782114  -0.250028  -4.32251    0.154629   -0.0327268  0.258877  
H  0.702594  -2.08549   -5.94552   -0.198531    0.0323083  0.507126  
H -0.487046  -4.79441   -2.85354    0.00186752  0.354495  -0.0410314 
H -0.286675  -2.97572   -1.19808   -0.106018    0.0418281  0.0636203 
H  2.49533    1.74833   -0.67815   -0.130578   -0.0207493 -0.103986  
H  2.73781    3.49051    1.01164   -0.427702   -0.280589   0.121268  
36
Energy=-232.468097342 Properties=species:S:1:pos:R:3:forces:R:3
C  0.028369  1.96569    5.22621   0.674119   0.603488    0.339413 
N  0.864987  0.869048   4.79912  -1.03528    0.485123    2.54876  
C  1.98092   0.613115   5.68383   0.386119   0.00887483 -0.346737 
C  0.963086  0.553881   3.49024  -0.0695935 -0.911198   -1.81262  
C  1.29405   1.50173    2.53124   0.653801   0.216943   -0.277031 
C  1.37571   1.19102    1.19619   0.0368545 -0.22069    -0.778216 
C  1.11448  -0.10871    0.739612  0.109516   0.201828    1.0495   
C  1.2531   -0.543748  -0.613293 -0.207649  -1.1351     -0.979012 
C  1.16182   0.196123  -1.72186  -1.03472    2.051      -0.979614 
C  1.07078  -0.0586215 -3.16316   1.45902   -2.36287     0.653838 
C  1.36037   0.761809  -4.25502  -0.309477   0.702466    0.0763747
C  1.56466   0.254468  -5.52961   0.0141658 -0.292907   -0.0268731
C  1.48731  -1.12547   -5.72915  -0.0182847  0.63016     0.195322 
N  1.70584  -1.66388   -7.03352   1.00322   -0.515047   -1.01947  
O  0.790015 -2.20884   -7.60805  -0.351191   0.0314939   0.319077 
O  2.83314  -1.59015   -7.51019  -0.552346   0.34477     0.544029 
C  1.2288   -1.97403   -4.6606   -0.0730212 -0.48675    -0.472494 
C  1.04697  -1.44043   -3.4112   -0.0682655 -0.438626   -0.382372 
C  0.765731 -1.06157    1.72099   0.180989  -0.0831718  -0.637711 
C  0.704294 -0.758913   3.05092  -0.546145   0.317931    0.538675 
H -0.118254  2.6993     4.45564  -0.519979   0.118131   -0.718513 
H  0.684841  2.46802    5.91569  -0.314275   0.747292    0.835435 
H -0.933095  1.75514    5.7388    0.525901  -0.459013   -0.493348 
H  2.0674    1.30891    6.54353  -0.207039  -0.369038   -0.64662  
H  1.90371  -0.385173   6.05255   0.0218803 -0.844005    0.578627 
H  2.89515   0.659601   5.09111   0.329408   0.129431    0.0859404
H  1.69663   2.45547    2.83383  -0.40533    0.266825    0.183033 
H  1.69417   1.94072    0.471286 -0.0710387 -0.163621    0.261015 
H  1.36418  -1.63062   -0.714841  0.0715238  0.335919    0.0965873
H  0.94131   1.23708   -1.62676   0.165765   0.921682    0.787907 
H  1.38835   1.84117   -4.15295   0.115296  -0.0855472   0.220858 
H  1.82778   0.900146  -6.37349  -0.21112   -0.210235    0.463439 
H  1.23695  -3.05044   -4.83801  -0.108911   0.318686    0.128444 
H  0.917463 -2.11259   -2.5782   -0.113001  -0.028441   -0.1103   
H  0.5253   -2.06508    1.40056   0.0366249 -0.067256   -0.0379644
H  0.31801  -1.49303    3.76259   0.432468   0.241474   -0.187385 
36
Energy=-233.788381248 Properties=species:S:1:pos:R:3:forces:R:3
C  3.98858   -4.01848    2.93742  -0.00796404 -0.314227    0.146434 
N  3.48051   -2.75031    3.37052   0.424223   -0.313967    0.810485 
C  3.90327   -2.22792    4.64183  -0.621911    0.269605    0.263426 
C  2.77005   -1.95676    2.52763  -0.721041    0.617836   -0.733148 
C  3.18077   -1.76323    1.19693   0.34863    -0.176188    0.558868 
C  2.50606   -0.948411   0.339648 -0.370447    0.289484   -0.0531367
C  1.34413   -0.262053   0.742768  0.311903    0.0265014  -0.0427475
C  0.586252   0.622185  -0.10367  -0.269353    0.0418068   0.124018 
C  0.688934   0.76938   -1.44      0.358184   -0.172926    0.0884974
C -0.0910123  1.63754   -2.27158  -0.206278    0.684678   -0.308451 
C -1.00542    2.60104   -1.78528   0.142077    0.120726   -0.0924664
C -1.69749    3.43897   -2.64754   0.146226   -0.596716    0.540521 
C -1.54501    3.30291   -4.01713   0.521088   -0.344409   -0.221889 
N -2.32768    4.11841   -4.89099   0.528308   -0.533286   -0.101386 
O -3.01078    4.98178   -4.38758  -0.27642     0.278309   -0.106029 
O -2.24648    3.87537   -6.08195  -0.198771    0.244613   -0.0148419
C -0.612565   2.37932   -4.52858  -0.368472    0.217499   -0.143548 
C  0.110328   1.58739   -3.67206  -0.291698   -0.172174    0.214431 
C  0.936088  -0.445214   2.07381   0.280874   -0.199063   -0.35312  
C  1.59487   -1.28574    2.93403   0.534134   -0.327009   -0.428107 
H  3.32451   -4.79557    3.32644   0.110965   -0.273823    0.232103 
H  5.02414   -4.25571    3.23965  -0.389061    0.410066   -0.0429764
H  3.89476   -4.06782    1.86857   0.205241   -0.136497   -0.503629 
H  3.3065    -1.32253    4.82003   0.29952    -0.2026      0.159324 
H  3.7612    -2.90953    5.49704  -0.0338935   0.00414649 -0.434746 
H  4.95259   -1.9472     4.5871    0.28676     0.0342555   0.122927 
H  4.1245    -2.19199    0.89082  -0.0697774  -0.10094    -0.117293 
H  2.94587   -0.818619  -0.629013 -0.166084    0.187169   -0.372582 
H -0.187254   1.18114    0.419566  0.106402   -0.0898585  -0.0697702
H  1.4474     0.204116  -1.97331  -0.112887   -0.0293344   0.0675978
H -1.14714    2.7394    -0.714927  0.0420854  -0.158964   -0.316564 
H -2.40841    4.15398   -2.27207  -0.0190631   0.114969    0.0726975
H -0.489333   2.28226   -5.60375  -0.0541512   0.129792    0.222434 
H  0.792682   0.856076  -4.09147  -0.00593836  0.145361    0.146263 
H  0.0653635  0.0633558  2.41868  -0.484615    0.210341    0.139918 
H  1.16259   -1.50841    3.88363   0.021206    0.114823    0.546485 
36
Energy=-233.227504163 Properties=species:S:1:pos:R:3:forces:R:3
C -0.128286  2.01918    5.40156  -0.0152762 -0.0324249   0.353599 
N -0.211219  0.79216    4.66568  -0.827024  -0.383607    0.28222  
C -1.07735  -0.263975   5.11749   0.471996  -0.0563381   1.04183  
C  0.338129  0.681495   3.42838   0.694301   0.026142   -1.49527  
C  0.188198  1.70448    2.47552  -0.299061  -0.324984    0.83425  
C  0.70066   1.60649    1.2178    0.547787  -0.552282   -0.779248 
C  1.42494   0.470106   0.808234 -1.77409   -0.884723    0.728173 
C  1.81644   0.161712  -0.560413  0.892714   0.966339   -0.971256 
C  1.26135  -0.473408  -1.61231  -0.378755   0.313014    1.41218  
C  1.81137  -0.604435  -2.92924   0.837648  -0.40571    -0.782099 
C  3.03556  -0.028686  -3.34256  -0.0354874 -0.271212    0.0739484
C  3.54247  -0.247093  -4.61533  -0.357466   0.404335    0.528586 
C  2.81943  -0.993458  -5.53058  -0.555272  -0.336564    0.360381 
N  3.31709  -1.13735   -6.86207  -0.480952  -0.373305    0.20179  
O  4.26917  -0.460489  -7.17969   0.155589   0.0103246  -0.260342 
O  2.73705  -1.93484   -7.57735   0.244566   0.178367   -0.148514 
C  1.617    -1.61123   -5.13489   0.293007   0.10951    -0.452872 
C  1.14316  -1.43749   -3.85871  -0.0431193  0.51733     0.168062 
C  1.56867  -0.557881   1.75391  -0.0616366  0.6311     -0.214978 
C  1.07916  -0.453914   3.03063  -0.23808    0.963501    0.308669 
H  0.634947  1.89383    6.17483  -0.0533699  0.0183226   0.387796 
H -1.06265   2.36208    5.8805    0.217588  -0.320232   -0.365335 
H  0.250365  2.77889    4.74342  -0.0177819  0.493254   -0.210712 
H -0.830373 -0.391921   6.18062  -0.35215   -0.327428    0.0221527
H -2.15941  -0.0677019  5.03509   0.275369   0.241083   -0.15283  
H -0.84737  -1.18894    4.59363  -0.0588836  0.0827434  -0.0237844
H -0.45037   2.53984    2.72564   0.14541    0.119253   -0.0260826
H  0.467454  2.4129     0.551545  0.183329   0.0975662  -0.493199 
H  2.77517   0.656666  -0.703171  0.222005  -0.0928353  -0.521826 
H  0.297556 -0.957036  -1.48417   0.0186727  0.052309    0.102069 
H  3.63314   0.55962   -2.64853  -0.292893  -0.117706   -0.176852 
H  4.46281   0.212492  -4.93057   0.138164   0.00799508  0.0149138
H  1.05745  -2.20368   -5.85357   0.215716   0.101817    0.106723 
H  0.194939 -1.89043   -3.59027   0.188867   0.0243637   0.0724538
H  2.10409  -1.43739    1.47908   0.275312  -0.430438   -0.188324 
H  1.34264  -1.19145    3.75508  -0.176744  -0.44888     0.263738 
36
Energy=-233.0944233 Properties=species:S:1:pos:R:3:forces:R:3
C -3.45508   1.39205    3.27263    0.220542   0.510251  -0.437536 
N -2.9338    0.2068     2.65676   -0.333886  -0.828466   0.706272 
C -3.67065  -1.02522    2.75023    0.0475237 -0.0652605  1.09402  
C -1.85557   0.248487   1.83178    1.29908    0.207193  -0.866729 
C -1.74803   1.22906    0.829865  -0.627398  -0.426492   0.559148 
C -0.69437   1.2751    -0.0313989  1.10661   -0.465683  -0.741336 
C  0.35743   0.341702   0.0471323  0.207509  -1.08564    1.12278  
C  1.5482    0.0936501 -0.761309   0.0916384  1.12233   -1.51134  
C  2.83576  -0.138983  -0.435626  -1.34256   -0.491705   0.93309  
C  3.97611  -0.273403  -1.29902    0.663986   0.441423  -1.46064  
C  3.99927  -0.988862  -2.51908   -0.241811   0.426613   0.143457 
C  5.10333  -0.949084  -3.35818   -0.227249  -0.35304    0.530945 
C  6.2355   -0.246638  -2.98097   -0.225776   0.358714   0.623891 
N  7.39323  -0.287575  -3.81717   -0.0210472  0.530418   0.298895 
O  7.58205  -1.29328   -4.46398    0.0873363 -0.0566258 -0.198726 
O  8.10395   0.701816  -3.81096    0.0996425 -0.26399   -0.0852241
C  6.22681   0.5068    -1.79088    0.366857  -0.171525  -0.478468 
C  5.11422   0.508907  -0.987452  -0.15286   -0.619735   0.222319 
C  0.24903  -0.645015   1.04029   -0.46977    0.624732   0.368824 
C -0.795221 -0.680382   1.9284    -0.592905   0.637914  -0.0069945
H -2.64764   2.128      3.32378    0.0236099 -0.107681   0.216053 
H -3.90314   1.28965    4.277      0.306648  -0.467682  -0.528751 
H -4.17395   1.80021    2.58683   -0.98238    0.584831  -0.0736351
H -3.77183  -1.21089    3.82861   -0.323027  -0.424553  -0.0786994
H -4.67957  -1.01423    2.30511    0.288426   0.311475  -0.0414307
H -3.10119  -1.84019    2.3093    -0.0465334  0.0889697 -0.050565 
H -2.58799   1.89206    0.677964   0.136292   0.171288   0.0951037
H -0.748163  2.02023   -0.799814   0.38827    0.223688  -0.333521 
H  1.29794   0.231752  -1.81146    0.405145   0.0830494 -0.254326 
H  3.09324  -0.293572   0.607935  -0.0954028  0.368408   0.145688 
H  3.12578  -1.54774   -2.85005    0.173865   0.136795   0.270475 
H  5.12292  -1.51394   -4.27369   -0.049243  -0.038697  -0.124706 
H  7.11414   1.06403   -1.50323   -0.169683  -0.0913445 -0.168804 
H  5.14649   1.06453   -0.0565481 -0.139948  -0.0356645 -0.160288 
H  1.02163  -1.37398    1.12654    0.35809   -0.317001   0.0681236
H -0.757458 -1.35271    2.75589   -0.229586  -0.517303   0.202636 
36
Energy=-233.118333691 Properties=species:S:1:pos:R:3:forces:R:3
C -0.635085   -3.41663   4.25851   0.228885    0.685864    0.0815507
N -1.01808    -3.29775   2.8817    0.313222   -1.43261    -0.437527 
C -2.21932    -3.93244   2.40907  -0.352841   -0.011003    0.308834 
C -0.345055   -2.48557   2.02594   0.909112    0.703351   -0.927424 
C  0.00370265 -1.17453   2.39534  -0.593282   -0.599713    0.333405 
C  0.649822   -0.328214  1.54659   0.124414    0.0679892  -0.630532 
C  1.01648    -0.731704  0.247964 -0.816256    0.268626    0.507837 
C  1.64408     0.14933  -0.704057  0.862418    0.608492   -0.651388 
C  1.8219      1.4844   -0.641083 -0.251017   -0.27915     1.90577  
C  2.55443     2.42941  -1.45295   0.827518   -0.36542    -2.2186   
C  3.79706     3.05818  -1.205    -0.528558   -0.551413    0.223485 
C  4.43592     3.80524  -2.18397  -0.417691   -0.00252483  0.279715 
C  3.83069     3.9971   -3.41459  -0.828456   -0.561371    0.0164476
N  4.45557     4.84052  -4.38387   0.363162   -0.277573   -0.0191555
O  3.75395     5.60807  -5.0036   -0.00222305 -0.00748348 -0.131001 
O  5.66062     4.71371  -4.50969  -0.206419    0.2677     -0.0273429
C  2.61269     3.35114  -3.70314   0.345547    0.72932    -0.234879 
C  2.00766     2.56921  -2.75136   0.135377    0.348374    0.269282 
C  0.661467   -2.03717  -0.128127  0.300813    0.430001    0.370901 
C  0.0356306  -2.90358   0.731014 -0.0219262   0.419563    0.745225 
H  0.332932   -2.92196   4.37866   0.0430241  -0.261689   -0.0349211
H -0.568308   -4.43168   4.68887  -0.193014    0.258821   -0.624066 
H -1.33355    -2.82284   4.81819  -0.549474    0.111241    0.950445 
H -3.01644    -3.18292   2.51124  -0.339467   -0.234544   -0.157919 
H -2.20999    -4.28711   1.36489   0.329366    0.259514    0.469708 
H -2.44559    -4.77159   3.06292  -0.0928913  -0.131665   -0.0479832
H -0.356494   -0.803015  3.34424   0.191842   -0.0335114   0.112788 
H  0.804095    0.669695  1.9057    0.308686    0.328187   -0.151492 
H  2.09816    -0.393751 -1.53073  -0.0232964   0.18856    -0.111175 
H  1.38591     2.03317   0.188362 -0.167167   -0.267302    0.409042 
H  4.3044      2.92536  -0.251149 -0.285833    0.00300781 -0.164308 
H  5.36981     4.29956  -1.98118   0.141538   -0.0360942   0.0562513
H  2.14578     3.49697  -4.67336   0.184553   -0.00930625  0.147808 
H  1.05057     2.11493  -2.98367   0.231248   -0.0854982   0.0952738
H  0.915094   -2.3769   -1.10588   0.192952   -0.167194   -0.509485 
H -0.0771486  -3.92751   0.453444 -0.363868   -0.363547   -0.20457  
36
Energy=-233.167609384 Properties=species:S:1:pos:R:3:forces:R:3
C  5.79727   -0.327675  3.4741    0.281929   0.13971   -0.36831  
N  4.58127   -1.08397   3.41283   0.597848  -1.09499    0.874063 
C  4.22022   -1.93664   4.51344  -0.228959   0.0248362  0.267482 
C  3.67778   -0.897226  2.41595  -0.729029   0.184866  -1.16275  
C  3.3153     0.396119  2.00028   0.332228  -0.327567   0.676131 
C  2.38916    0.613127  1.02598  -0.449054  -0.311218  -0.251622 
C  1.75108   -0.457552  0.370092  0.202967   0.476151   0.685023 
C  0.722342  -0.274898 -0.622147 -0.387267   0.200597  -1.09455  
C  0.0717013  0.851839 -0.975872  0.331618  -0.075145   1.94344  
C -0.996619   1.07557  -1.91884  -0.699652  -0.309524  -1.86331  
C -2.39024    1.19051  -1.70534   0.746682   0.223802   0.310015 
C -3.27033    1.36631  -2.76323   0.332357  -0.365916   0.221583 
C -2.79709    1.37322  -4.06459   0.952743   0.0767918  0.0419446
N -3.71924    1.47242  -5.15139  -0.17405   -0.159059   0.267392 
O -3.3689     2.08281  -6.13636  -0.0245462 -0.057144  -0.196665 
O -4.79982    0.932997 -4.99198   0.108204   0.219739  -0.195315 
C -1.41112    1.3003   -4.30505  -0.624541   0.17114   -0.369595 
C -0.537115   1.17942  -3.25393  -0.309829  -0.361214   0.18148  
C  2.10335   -1.75067   0.789012  0.107537   0.618081  -0.260233 
C  3.05521   -1.9767    1.7499    0.3683     0.761579   0.246518 
H  6.41916   -0.612216  2.62059   0.321326  -0.114314   0.0215705
H  6.39612   -0.430079  4.39654  -0.664033  -0.132161  -0.39644  
H  5.54017    0.702609  3.31254   0.22659    0.797319   0.222689 
H  3.33432   -1.48093   4.97724  -0.0418429 -0.327963   0.264707 
H  3.97834   -2.9822    4.25952   0.173659   0.371249  -0.141485 
H  5.03301   -1.92981   5.23608  -0.0526313 -0.132717   0.0242491
H  3.70876    1.23549   2.55599   0.0930049  0.0732799 -0.175852 
H  2.13756    1.63761   0.837027 -0.208018   0.197086  -0.378386 
H  0.538838  -1.17979  -1.19835  -0.316486   0.0577694  0.0884843
H  0.259743   1.76368  -0.416949  0.198809  -0.0102472  0.268637 
H -2.79743    1.19421  -0.695861  0.242651  -0.134243  -0.201551 
H -4.33118    1.43013  -2.59546  -0.101817   0.0499316  0.0752885
H -1.04335    1.31537  -5.32736  -0.162273   0.0564419  0.171908 
H  0.522107   1.08473  -3.46707  -0.148904   0.0594781  0.152754 
H  1.63651   -2.58696   0.321651 -0.226293  -0.421922  -0.299546 
H  3.39646   -2.97201   1.92625  -0.0692281 -0.424505   0.350242 
36
Energy=-232.992596728 Properties=species:S:1:pos:R:3:forces:R:3
C  3.0066    -5.19211   1.41276    0.150607   -0.518714    1.29632  
N  1.79128   -4.51525   1.76343   -0.473682    0.917366   -0.676172 
C  0.803674  -5.08159   2.64303    0.552586   -0.699891    0.192489 
C  1.62623   -3.22278   1.37975   -0.270913    1.61029    -0.655698 
C  2.66035   -2.2832    1.53692   -0.362236   -0.877225    0.418265 
C  2.51172   -0.974684  1.19082   -0.705314    1.04649    -0.462442 
C  1.30741   -0.494624  0.640484  -0.0685044  -1.48393    -0.0233874
C  0.924962   0.828876  0.188102   0.545321    1.91006    -0.526277 
C  1.14728    1.39807  -1.0138    -0.267628   -1.8416      0.520621 
C  0.825937   2.71852  -1.48577   -0.362673    1.95104     0.555667 
C -0.459136   3.30946  -1.50445    0.389372   -0.267332    0.365064 
C -0.634024   4.64634  -1.83117    0.0506225  -0.58736    -0.294072 
C  0.454331   5.41642  -2.20534    0.582512   -0.486606    0.172239 
N  0.24373    6.7673   -2.62006    0.57585    -0.0744857   0.175545 
O -0.879853   7.08655  -2.93803   -0.0789113   0.220797   -0.0477837
O  1.22071    7.49501  -2.62181   -0.300726    0.0855719  -0.134058 
C  1.74993    4.86575  -2.15806   -0.313379    0.519538   -0.229563 
C  1.92685    3.55738  -1.78357   -0.354798   -0.406074   -0.388845 
C  0.268961  -1.42787   0.490797   0.677237    0.0125289   0.0937569
C  0.421155  -2.75245   0.811367   0.859696   -0.260075    0.297463 
H  3.37708   -5.62497   2.34634    0.553469   -0.138942    0.0958736
H  3.81694   -4.5988    0.95307   -0.900597   -0.00817205  0.242198 
H  2.75902   -6.0283    0.785728  -0.00294755 -0.495753   -0.687119 
H  1.32989   -5.2704    3.5891    -0.317818   -0.186623    0.236382 
H -0.0834306 -4.46283   2.85831    0.72898     0.0113675  -0.464265 
H  0.476265  -6.03364   2.23159   -0.258875   -0.287339    0.075093 
H  3.55662   -2.59811   2.05238    0.0938191   0.014416   -0.167163 
H  3.33863   -0.331951  1.41818    0.120349    0.507057   -0.202428 
H  0.465015   1.43247   0.96826   -0.0712173   0.131474   -0.0945048
H  1.59146    0.799616 -1.80359    0.306163   -0.177782    0.171954 
H -1.33674    2.73598  -1.2115     0.329729   -0.00959936 -0.111851 
H -1.61658    5.08341  -1.86553   -0.118848    0.0370955   0.0666875
H  2.60217    5.47628  -2.44362   -0.233015   -0.03696     0.104386 
H  2.92995    3.14503  -1.79369   -0.181871   -0.0106163   0.14105  
H -0.66059   -1.10116   0.0846712 -0.439179    0.187766   -0.272324 
H -0.34042   -3.4486    0.540121  -0.433182   -0.307789    0.216903 
36
Energy=-232.824079651 Properties=species:S:1:pos:R:3:forces:R:3
C  4.19305   4.30303  -2.70717     -0.368779    0.101086  -1.31089  
N  2.84419   4.05083  -2.28818     -0.338058   -0.619607   1.07978  
C  1.72794   4.85447  -2.71028      0.61668     0.579648  -0.56091  
C  2.57345   2.92106  -1.58446     -0.280116   -1.33662    1.07085  
C  3.09195   1.67697  -1.98485     -0.0589654   0.900593  -0.284578 
C  2.81099   0.524008 -1.31714     -0.47184    -0.603476   0.872079 
C  1.98953   0.521458 -0.17308     -1.62835     0.99846   -1.08998  
C  1.40801  -0.63768   0.499083     0.70283    -1.57259    0.546498 
C  0.184588 -1.18371   0.651014     0.820784    2.52251   -0.316456 
C -0.227616 -2.30256   1.45723     -0.0337675  -1.88453    0.68721  
C -0.441422 -2.34892   2.85477     -0.0367019   0.375085  -0.600016 
C -0.796062 -3.52916   3.49183      0.361008    0.358969  -0.265556 
C -0.889857 -4.70612   2.76829      0.0342812   0.277002  -0.733897 
N -1.17344  -5.92654   3.45487     -0.0353225  -0.0579135 -0.595768 
O -1.12322  -5.91283   4.66431     -0.0642083  -0.210928   0.162735 
O -1.44333  -6.89146   2.76193      0.0289299  -0.0198151  0.350237 
C -0.721014 -4.68275   1.37008     -0.164775   -0.426313   0.469869 
C -0.422016 -3.50403   0.734001     0.241799    0.212718   0.301633 
C  1.46198   1.76057   0.224425     0.400273   -0.227595  -0.382543 
C  1.76322   2.92911  -0.426895     0.741589   -0.0712095 -0.550351 
H  4.18159   4.20493  -3.79641      0.550282   -0.0827458 -0.406438 
H  4.99681   3.66179  -2.30372     -0.947979    0.201223   0.124737 
H  4.41199   5.33653  -2.51322      0.366683    0.617083   0.336618 
H  1.86427   4.99014  -3.79224     -0.329308    0.226007  -0.0378389
H  0.721388  4.43805  -2.53816      0.819905   -0.205996   0.146461 
H  1.79299   5.82676  -2.22729     -0.223107    0.39295    0.0126269
H  3.63751   1.63199  -2.91679      0.184211   -0.0117906  0.107653 
H  3.20109  -0.375854 -1.74917      0.00301254 -0.504831   0.176565 
H  2.26161  -1.15377   0.934435    -0.209691   -0.63071    0.377254 
H -0.671515 -0.684546  0.207018     0.0292965   0.148339  -0.254207 
H -0.381135 -1.4426    3.45463      0.145656   -0.16673   -0.277581 
H -0.934833 -3.56201   4.55827     -0.0693912   0.0542238  0.106455 
H -0.804598 -5.607     0.804953    -0.0342771   0.150069   0.200286 
H -0.257255 -3.51921  -0.337897    -0.0659821   0.129895   0.162877 
H  0.829621  1.79844   1.08142     -0.313472   -0.0376925  0.440137 
H  1.46295   3.85976  -0.000373796 -0.373127    0.425223  -0.0655565
36
Energy=-233.048350066 Properties=species:S:1:pos:R:3:forces:R:3
C -1.72878  -3.81721  -3.09821    0.320033   -1.31642    0.23849    
N -1.90695  -3.34813  -1.75416   -0.260426    0.480153  -0.453715   
C -2.73169  -4.06338  -0.818145  -0.410655    0.470876   0.0302784  
C -1.15309  -2.30617  -1.31719    0.58802     1.23182    0.612592   
C  0.229239 -2.2567   -1.56944   -0.617198   -0.642821  -0.051386   
C  1.01449  -1.24087  -1.11605    0.0250814   0.415022   0.509139   
C  0.474127 -0.171544 -0.375621   0.349112   -1.13214    0.278885   
C  1.28875   0.863563  0.215302   0.366529    1.22871   -0.111482   
C  2.56095   0.839668  0.661329   1.31282    -1.99143   -0.0866747  
C  3.49075   1.81831   1.18973   -1.23287     2.00136   -0.28927    
C  4.89777   1.82278   1.33548   -0.594469   -0.493126  -0.41878    
C  5.57384   2.95024   1.77862   -0.429131   -0.501665   0.291026   
C  4.86664   4.08299   2.14507   -0.730426   -0.234243  -0.212201   
N  5.57185   5.20377   2.68154   -0.34476     0.316004  -0.326643   
O  6.38989   4.98995   3.54789    0.19643     0.0334234  4.31374e-05
O  5.28966   6.29487   2.21902    0.0776787  -0.0811851  0.283201   
C  3.46909   4.12084   1.97343    0.414846    0.45029    0.188011   
C  2.80712   3.02242   1.48494    0.508455    0.336589   0.547301   
C -0.904426 -0.222133 -0.113403   0.489353    0.135644  -0.467247   
C -1.70554  -1.22762  -0.590549   0.550546   -0.416066  -0.49896    
H -1.48576  -4.87945  -3.00448    0.288498   -0.302142  -0.440831   
H -0.956271 -3.33228  -3.72116   -0.477994    0.0557225  0.757278   
H -2.68036  -3.78208  -3.59515   -0.555571    0.233396  -0.543813   
H -3.01871  -3.33886  -0.0433508 -0.0286298  -0.396251  -0.0897417  
H -3.65196  -4.49579  -1.24511    0.416964    0.264078  -0.125543   
H -2.1531   -4.85832  -0.353205   0.0421604  -0.320661   0.135294   
H  0.688601 -3.11303  -2.04256    0.00759258  0.0913861 -0.197213   
H  2.06483  -1.33895  -1.3051     0.357815    0.370344   0.0301224  
H  0.772384  1.8209    0.178149  -0.00672955  0.0376125  0.240779   
H  3.08996  -0.108312  0.687537  -0.356415   -0.592835  -0.373752   
H  5.48665   0.952126  1.05252   -0.263961    0.102419   0.0814853  
H  6.6418    2.93929   1.90887    0.116747   -0.0620449 -0.0633342  
H  2.91906   5.01503   2.25359    0.204848   -0.0982602 -0.0737012  
H  1.72662   3.06223   1.39966    0.325604    0.0221071  0.00735967 
H -1.34921   0.565246  0.450459  -0.211977    0.456258   0.275013   
H -2.76485  -1.14427  -0.495036  -0.437924   -0.151933   0.31799    
36
Energy=-233.215029246 Properties=species:S:1:pos:R:3:forces:R:3
C  5.94854  -3.14935  -0.141953    0.14172     0.209328  -0.28637   
N  4.66215  -3.43335   0.422702    0.205598   -1.16867    0.656918  
C  4.487    -4.56711   1.29109     0.665041   -0.679228  -0.463222  
C  3.63479  -2.54997   0.3274     -0.971258    1.04981   -0.300855  
C  3.83544  -1.17815   0.561437    0.302199   -0.667611   0.204075  
C  2.81799  -0.275036  0.50423    -0.671602    0.184127  -0.17745   
C  1.50311  -0.671515  0.191873    0.40734    -0.222758  -0.0663627 
C  0.361574  0.200791  0.088334   -0.721816    0.769206  -0.106896  
C  0.364615  1.49872  -0.276853    1.80689     1.07406    0.555188  
C -0.648825  2.53092  -0.328931   -1.81398    -0.773944  -0.434334  
C -0.625629  3.90759  -0.00455459  0.542347   -0.502648  -0.350478  
C -1.75278   4.70284  -0.151894    0.441358   -0.46234    0.237932  
C -2.94785   4.14079  -0.568337    0.00965597 -0.800551  -0.286709  
N -4.12392   4.9494   -0.634381    0.551952    0.0878556 -0.0594438 
O -5.19019   4.3902   -0.760147   -0.275002    0.0516271 -0.032998  
O -3.9528    6.15336  -0.56177    -0.35964    -0.0276297  0.0178192 
C -2.99089   2.78166  -0.935717   -0.418181    0.355995   0.104154  
C -1.86139   2.00813  -0.839582   -0.447565    0.352254   0.436427  
C  1.29679  -2.04211  -0.0331402   0.372997    0.350593   0.12342   
C  2.32171  -2.9527   -0.00441902  0.716106    0.407443   0.125714  
H  5.86296  -3.20761  -1.23075     0.147156   -0.208056  -0.181161  
H  6.78189  -3.79809   0.181559   -0.714763    0.250968   0.0783964 
H  6.17412  -2.12182   0.0747874   0.653223    0.515643   0.153617  
H  5.3981   -5.16569   1.15256    -0.369437   -0.160409   0.276644  
H  4.37634  -4.34968   2.36657     0.00468574  0.301708  -0.33129   
H  3.63246  -5.15376   0.96172    -0.106704   -0.177615   0.14011   
H  4.80947  -0.860324  0.905562   -0.00101633  0.122298  -0.139302  
H  3.06921   0.732758  0.768464   -0.282072    0.43096   -0.0560448 
H -0.593765 -0.271112  0.310044    0.0846621   0.0458116  0.0263688 
H  1.31124   1.97443  -0.515209    0.539784   -0.355226   0.167453  
H  0.297135  4.38438   0.321103   -0.173426   -0.27145    0.0341478 
H -1.73424   5.74412   0.118322    0.0699563   0.103619  -0.00760995
H -3.92857   2.34682  -1.27078     0.143849    0.209157   0.0186588 
H -1.92981   0.955101 -1.09016     0.109718    0.254513  -0.0616855 
H  0.313781 -2.38227  -0.264923   -0.488342   -0.147235  -0.18802   
H  2.14363  -3.95325  -0.329036   -0.101439   -0.501604   0.173189  
36
Energy=-233.148772995 Properties=species:S:1:pos:R:3:forces:R:3
C  5.19841   -1.71447   3.95691    0.579453    -0.669581   -0.780091 
N  5.00477   -0.62874   3.03901    0.0137854    0.527744    0.332241 
C  5.99958    0.391248  2.83851    0.416875    -0.0981752   1.02718  
C  3.92566   -0.623073  2.21414   -1.38951      0.00808396 -0.788126 
C  3.56119   -1.7724    1.49087    0.548064     0.334585    0.40901  
C  2.50393   -1.78587   0.632899  -0.929558     0.352611   -0.711551 
C  1.70657   -0.641916  0.43473    0.0729638    2.17766    -0.231173 
C  0.655553  -0.325568 -0.536495   0.0818237   -2.45512    -0.302988 
C -0.0777052  0.758502 -0.860713   0.965158     0.15595     0.511106 
C -1.14988    0.836257 -1.80983   -0.855056    -0.504381   -0.30201  
C -1.39013   -0.118917 -2.82516   -0.183973    -0.0737095   0.238389 
C -2.50266   -0.031776 -3.64934    0.778918     0.078479    0.175556 
C -3.37389    1.03756  -3.52675    0.085003     0.367332    0.549344 
N -4.46686    1.15527  -4.43934    0.124736     0.33871     0.638663 
O -4.4602     0.439569 -5.41565   -0.209096    -0.0843535  -0.283975 
O -5.32388    1.97477  -4.16009   -0.0952169   -0.0932705  -0.287026 
C -3.18156    1.98204  -2.49961   -0.259373    -0.0731269  -0.39456  
C -2.10932    1.86517  -1.65108    0.459965     0.0555108  -0.318614 
C  2.07309    0.510736  1.14802    0.605568    -0.45447     0.68894  
C  3.11941    0.52327   2.03431    0.223104    -0.661306    0.0897265
H  5.33038   -2.60979   3.34277   -0.0860428   -0.511505    0.334032 
H  4.42019   -1.91759   4.71394    0.0836264    0.568441   -0.510346 
H  6.14607   -1.55097   4.43535    0.306004     0.0106625   0.565547 
H  6.79987    0.142148  3.54921    0.0462654    0.413343   -0.280261 
H  6.44108    0.458047  1.83015   -0.418937    -0.32308     0.180239 
H  5.58684    1.36126   3.10607    0.122516     0.298115   -0.0438966
H  4.21513   -2.63142   1.54199   -0.193725    -0.0979137   0.0733987
H  2.35836   -2.69309   0.0812328 -0.396421    -0.193534   -0.322007 
H  0.433195  -1.26732  -1.03466   -0.474757     0.0829237  -0.433644 
H  0.146642   1.70633  -0.380614  -0.156752    -0.0500946   0.0810017
H -0.729384  -0.975261 -2.94749   -0.0588369    0.354966    0.0630006
H -2.66704   -0.748954 -4.43436   -0.0257445   -0.126274   -0.0389044
H -3.87284    2.81453  -2.40115    0.0674525   -0.24774    -0.0566626
H -1.96049    2.62714  -0.893718   0.000921869 -0.199838   -0.0182592
H  1.49846    1.39894   1.01905   -0.188973     0.328116    0.0746614
H  3.26483    1.3735    2.66213    0.339766     0.464247    0.0720631
36
Energy=-232.85092896 Properties=species:S:1:pos:R:3:forces:R:3
C  4.68006  -3.95081   2.34939    0.501651    0.33431    0.164022  
N  4.68051  -3.29038   1.06043    1.65283    -2.27246    0.112658  
C  5.78973  -3.44807   0.149886   0.0493261   0.112009   0.185684  
C  3.63528  -2.48269   0.724205  -1.09924     2.44229   -0.26422   
C  3.65737  -1.10199   1.08041    0.717456    0.029968  -0.129545  
C  2.6325   -0.234081  0.784069  -0.616356   -0.0797147 -0.724278  
C  1.51898  -0.666223  0.0285752  0.346824   -1.27477    0.689793  
C  0.406237  0.183154 -0.284157  -0.491929    0.298903  -0.726884  
C  0.228926  1.48819   0.0444764 -0.923753   -1.1249    -0.59799   
C -0.90038   2.26844  -0.436091   0.125346    0.636072  -0.111273  
C -1.58263   2.04058  -1.6402    -0.614561    0.695378   0.419866  
C -2.58167   2.89179  -2.10752    0.816849   -0.964858   0.348589  
C -2.90138   3.98537  -1.31607   -0.537731   -0.287609  -1.56341   
N -3.84548   4.90714  -1.82158   -1.04325     0.167373  -0.878197  
O -4.51251   4.51894  -2.78062    0.225482    0.479455   0.527206  
O -3.95326   6.01351  -1.3211     0.1143     -0.378172  -0.00812873
C -2.26456   4.23502  -0.148217   0.524354    1.66415    1.43366   
C -1.23513   3.43965   0.266411   0.0993865  -0.744197   0.276807  
C  1.47383  -2.04945  -0.324961   0.227495    1.16892    0.740983  
C  2.5143   -2.89951   0.0151826 -0.474681   -0.187388   0.0673492 
H  3.70345  -4.32669   2.5946    -0.493195   -0.952103  -0.278776  
H  4.75526  -3.13448   3.03442    0.697427    0.542099   1.34163   
H  5.50173  -4.70406   2.54317   -1.0522      0.917562  -0.644918  
H  6.59022  -4.145     0.438973  -0.683258    0.162146   0.366371  
H  5.42733  -3.73803  -0.808488  -0.376202   -0.631957  -1.01924   
H  6.2449   -2.49212  -0.0240216  0.609559    0.841521   0.0564787 
H  4.56377  -0.657031  1.51703   -0.458182   -0.528992   0.107327  
H  2.63692   0.816398  1.06123    0.355472   -0.287949   0.0726706 
H -0.349057 -0.305207 -0.935348   0.501702    0.44336    0.422167  
H  0.836077  1.96469   0.776579   0.430229    0.25321    0.223203  
H -1.34295   1.18696  -2.1962     0.327849   -0.922833  -0.763972  
H -3.05796   2.695    -3.06069    0.00311675  0.163666   0.245575  
H -2.54507   5.18843   0.335215   0.279406   -0.716292   0.0786988 
H -0.706263  3.60385   1.18289    0.0604045   0.375576   0.291174  
H  0.553288 -2.4208   -0.747422   0.162426   -0.129472  -0.293575  
H  2.41802  -3.9457   -0.213023   0.0356576  -0.244297  -0.167513  
36
Energy=-232.132069977 Properties=species:S:1:pos:R:3:forces:R:3
C -1.04687  -3.69228   -3.87842   0.42979    0.28922      0.300589 
N -0.174777 -2.5388    -3.98777  -1.01531   -0.773021    -1.89015  
C  0.32917  -2.11099   -5.27144  -0.085561  -0.443006     0.0280914
C  0.245048 -1.90301   -2.85753   2.01527    0.426606     2.09823  
C  1.38837  -2.38198   -2.15249   0.21938   -0.0531351   -0.695509 
C  1.85883  -1.79697   -1.00015  -0.0992924  1.31235      0.908694 
C  1.26023  -0.621207  -0.493523 -2.18796   -0.0180086   -0.934033 
C  1.43725   0.0351473  0.796224  1.85722    0.851551     1.63782  
C  1.80085   1.32986    0.980791  0.643576  -0.3733      -0.21124  
C  2.22602   2.15697    2.14898  -1.3569    -1.8508       1.68228  
C  3.23484   1.68856    3.00345  -0.314767   0.829633     0.518541 
C  3.40372   2.17287    4.29881   0.196261  -0.305557    -1.29549  
C  2.53551   3.17004    4.71882   1.88817   -1.44685      0.959277 
N  2.66216   3.57817    6.06618  -0.718449   1.23927      0.953206 
O  1.78635   4.35666    6.44341   0.549193  -0.337083     0.313078 
O  3.58045   3.19427    6.7701   -0.414316  -0.000343053 -0.569174 
C  1.55179   3.64631    3.92058  -1.77173    1.22162      0.162876 
C  1.3439    3.11448    2.68035   0.583874  -0.0422477   -1.16171  
C  0.105392 -0.13526   -1.17947   0.997384  -0.974801     0.187445 
C -0.354951 -0.768284  -2.32326  -0.329878   0.119014     0.122395 
H -1.99397  -3.45332   -4.32686  -0.45044   -0.263421    -1.01947  
H -1.30938  -3.67794   -2.84295   0.0233308 -0.66102      1.00166  
H -0.667134 -4.71626   -4.17393  -0.0961271  1.20535      0.0621219
H -0.381685 -2.0626    -6.10954  -0.266791  -0.116457     0.549717 
H  0.803555 -1.16173   -5.18341   0.0844681  0.97076      0.243756 
H  1.12331  -2.77101   -5.56295   0.600967  -0.754754    -0.534884 
H  2.00569  -3.18619   -2.57953  -0.670983   0.164348     0.210137 
H  2.7225   -2.1621    -0.451414 -0.0982277 -0.175509    -0.287856 
H  1.38204  -0.629963   1.68369  -0.0495471  0.478218    -0.523605 
H  2.01047   1.97122    0.158363 -0.36862    0.0679056   -1.3078   
H  3.89624   0.961589   2.64384   0.699075  -0.994831    -0.394131 
H  4.17536   1.75683    4.93566  -0.196581   0.206161    -0.014016 
H  0.870448  4.36682    4.40847   0.298816  -0.294501    -0.67408  
H  0.576809  3.46288    2.01946  -0.46092    0.167291     0.0709747
H -0.455374  0.653889  -0.703495  0.0296958  0.169002    -0.292024 
H -1.26182  -0.41187   -2.77761  -0.164061   0.160341    -0.205707 
36
Energy=-231.819681441 Properties=species:S:1:pos:R:3:forces:R:3
C  5.27078   3.92734  -0.147387  0.181946  -0.0162384  0.680923  
N  5.36838   2.62148   0.482369  0.418601  -0.350202  -0.104897  
C  6.58982   2.00847   0.952492  0.24145    0.726477  -0.135745  
C  4.23841   1.85953   0.504778 -1.95074   -2.15891   -1.21801   
C  3.89071   1.06576  -0.627794  0.748561  -0.137298  -0.00749794
C  2.76018   0.284185 -0.677812 -0.567067  -0.305406   0.871836  
C  1.91227   0.171947  0.447301  0.837694   2.45601   -0.4355    
C  0.663781 -0.53778   0.310907 -1.94988   -1.70225    0.470912  
C -0.441499 -0.364254 -0.457724  0.285784   0.662033   0.746867  
C -1.72857  -1.09334  -0.559698  0.968268  -2.12361    0.772399  
C -2.29891  -1.6456    0.596578 -0.642186  -0.42246   -0.826093  
C -3.29098  -2.62262   0.548981  0.561917   0.774864   0.0780498 
C -3.72071  -3.02619  -0.706804 -0.341612  -0.129009   1.75375   
N -4.67228  -4.0699   -0.754986 -0.773561  -1.83348   -0.129516  
O -4.27018  -5.16749  -0.36899  -0.374169   0.863729  -0.13692   
O -5.79512  -3.86952  -1.18538   0.661252   0.153679   0.151103  
C -3.19353  -2.51386  -1.84317  -0.200314  -0.507499  -1.9572    
C -2.16922  -1.61264  -1.78992   0.451037   1.36759    0.432324  
C  2.23795   0.970768  1.58579  -0.423462  -0.75487   -1.4301    
C  3.37224   1.76719   1.58841  -0.25234    0.135136   0.0912671 
H  6.24528   4.37941  -0.181556  0.629273  -0.101632  -0.739923  
H  4.82735   4.47432   0.656038 -1.13127    1.26174    0.205576  
H  4.68159   4.08167  -1.10086   0.782325  -0.790493   0.948     
H  6.55289   1.05405   1.4982   -0.80525    0.467904  -0.385556  
H  7.2559    1.89464   0.129526  0.799742  -0.524435  -0.979925  
H  7.08138   2.72093   1.58654   0.381607   0.461454   0.833862  
H  4.58933   0.969232 -1.47206  -0.334925   0.49946    0.38069   
H  2.48274  -0.31491  -1.54063   0.282015   0.211572   0.00690393
H  0.705538 -1.41897   0.98528  -0.461611   0.180839  -0.438358  
H -0.599698  0.531008 -1.01012   0.783416   0.812007  -0.691596  
H -1.97841  -1.29362   1.52858   0.457662   0.337389   1.11433   
H -3.67827  -3.04565   1.4683   -0.0304923  0.0244316 -0.255254  
H -3.55291  -2.98986  -2.77358   0.362918   0.69354    0.29993   
H -1.72517  -1.18477  -2.66534   0.106355  -0.174709  -0.458045  
H  1.50687   1.02269   2.37737   0.197888  -0.101743   0.227182  
H  3.55244   2.40115   2.43781   0.0991717  0.0443869  0.264241  
36
Energy=-231.944317219 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63675  -0.795899  -1.4368    -0.351472   0.376556   0.114919 
N  6.10685  -0.0270865 -0.32452    1.80589   -0.207611   0.12033  
C  6.95795   0.599408   0.660047  -0.156048  -0.275636  -0.123535 
C  4.75959  -0.045315  -0.118421  -2.43474   -1.28547    1.44552  
C  4.16422  -1.1151     0.61287    0.468502   0.0776919  0.459869 
C  2.81182  -1.20278    0.846917  -1.10054    0.797618   0.100955 
C  1.9404   -0.172107   0.427691   0.207685   1.06285   -1.87727  
C  0.483464 -0.278737   0.328726  -0.675539  -0.469708   1.29083  
C -0.445918  0.632512  -0.0565329 -0.320811  -0.226669  -1.94734  
C -1.92345   0.425011  -0.338146   0.897062  -0.484926   2.69257  
C -2.92209   1.01989   -1.12307    0.386257  -0.439702   0.557002 
C -4.27996   0.856227  -0.857677   1.16852    0.0485789 -0.256324 
C -4.62076   0.0514888  0.219724  -0.997712   0.863922  -1.16026  
N -5.99173  -0.0551437  0.544989  -1.38231    0.51989    0.175836 
O -6.68112   0.930048   0.281332   0.27892   -0.723963   0.111138 
O -6.42235  -1.06457    1.07582    0.380182   0.29903   -0.154193 
C -3.68362  -0.538927   0.997488   0.0483981 -1.12302    2.00253  
C -2.35502  -0.313263   0.7781    -0.462052  -0.635507  -0.549143 
C  2.51777   0.900548  -0.318219   0.172127  -1.18071    0.496796 
C  3.88242   0.94019   -0.55706   -0.209286   0.221715  -0.301376 
H  7.62626  -0.441558  -1.66145    0.789073  -0.352336   0.38217  
H  6.08513  -0.366949  -2.24491   -0.742612  -0.418107  -1.2176   
H  6.55828  -1.9243    -1.46202    0.0950273  1.10913    0.510482 
H  7.48881  -0.0354805  1.38474   -0.222589  -0.353899  -0.217003 
H  7.67947   1.1879     0.143341   0.979381   0.384239  -0.524807 
H  6.39054   1.31806    1.21937   -0.60407    0.186523   0.390521 
H  4.79663  -1.8618     1.11556   -0.13286    0.288998  -0.644561 
H  2.34936  -2.01976    1.39373    0.35349   -0.0336254 -0.0426371
H  0.13458  -1.22807    0.787049   0.145511   0.338768  -0.796371 
H -0.169473  1.61235   -0.365003   0.576762   0.58483   -0.289019 
H -2.63262   1.59165   -1.95043    0.330706   0.792691  -1.01087  
H -5.01594   1.36304   -1.47053    0.0785554 -0.208109   0.18275  
H -4.08485  -1.07182    1.87865    0.545726   0.0692382 -0.490264 
H -1.58364  -0.760804   1.37079   -0.346206  -0.0760147  0.491823 
H  1.83969   1.59653   -0.78683    0.294267   0.202081   0.131204 
H  4.27294   1.72941   -1.17391    0.136809   0.270663  -0.0546587
36
Energy=-231.616577736 Properties=species:S:1:pos:R:3:forces:R:3
C  2.18079  -5.24988     2.13163     0.626663  -0.807818  -0.597579   
N  3.00414  -4.35373     1.33726    -0.64889   -0.894709   0.0500157  
C  4.3817   -4.59622     0.979666   -0.291157  -0.280172   0.542823   
C  2.4143   -3.17228     0.999342   -0.198469   3.18254    0.321873   
C  2.46202  -2.0678      1.90019     0.664314  -0.335279   0.0489934  
C  1.87826  -0.852441    1.62893    -0.433559   0.885583  -1.24996    
C  1.25528  -0.615214    0.382716    0.0119296 -2.19814    0.0446772  
C  0.512517  0.538348   -0.0704519  -0.475122   2.5901    -0.229318   
C  1.08115   1.73538    -0.364231    1.0361     1.19921   -1.11506    
C  0.646298  2.99709    -1.12024    -2.5994    -1.77378    2.09901    
C  1.09164   4.32682    -1.09266    -0.451333  -0.527873  -0.238986   
C  0.261431  5.40125    -1.40473     0.875489  -0.971594  -0.0325824  
C -1.04345   5.10583    -1.77155     0.687007   1.50331    0.313057   
N -1.92166   6.18893    -1.99993    -0.136477   1.3791    -0.250518   
O -1.39126   7.29414    -2.11196    -0.567059  -0.505446   0.0130244  
O -3.12479   6.00224    -2.06151     0.400712  -0.100885  -0.00944887 
C -1.50635   3.83462    -1.81014    -2.00355   -1.21921   -0.117594   
C -0.709979  2.79268    -1.43013     0.177305   0.276303  -0.991393   
C  1.18629  -1.71477    -0.526429   -0.0430232  0.60806    1.37553    
C  1.76364  -2.9333     -0.205883   -0.319011  -0.0610918 -0.177675   
H  2.55702  -5.35702     3.13271    -0.258791   0.583806   1.06728    
H  2.50167  -6.17302     1.70017    -0.592676  -1.51018   -0.339099   
H  1.05299  -5.16844     2.0929      1.56539    0.436384  -0.172692   
H  4.75011  -5.63053     1.04708    -0.683372   0.185997   0.0982179  
H  4.56705  -4.24156    -0.00712234 -0.0918469  0.119171  -1.10397    
H  5.01656  -3.98946     1.59615     0.665953   0.337113   0.776529   
H  3.07435  -2.12312     2.81243    -0.547779  -0.325746  -0.339963   
H  1.90095  -0.00972853  2.31425     0.13963   -0.293298   0.0823926  
H -0.590856  0.443308   -0.151391    0.845411  -0.317697  -0.160783   
H  2.10878   1.92636    -0.166279    1.05815   -0.745179   0.458169   
H  2.09164   4.51358    -0.846959    1.22251    0.287208   0.465572   
H  0.639203  6.41452    -1.33649    -0.195435  -0.200153  -0.0772937  
H -2.58722   3.7438     -2.02197     0.661113  -0.291494   0.000787808
H -1.03873   1.77373    -1.44604    -0.469257   0.0400601 -0.0914268  
H  0.566011 -1.59376    -1.40071     0.272127  -0.082465  -0.222441   
H  1.63888  -3.75556    -0.887195    0.0964178 -0.171733  -0.240186   
36
Energy=-232.554676616 Properties=species:S:1:pos:R:3:forces:R:3
C  0.901141   3.01253    4.98869   0.405494   -0.285587   -0.249949 
N  0.879807   1.59926    4.66748   0.00697957  0.228765    2.23938  
C  0.804794   0.606564   5.71387  -0.0723741   0.11648    -0.238867 
C  1.05619    1.19332    3.37829   1.8537     -0.898507   -2.18061  
C  2.37284    1.01284    2.86104   0.102306   -0.352145    0.599675 
C  2.62338    0.61765    1.56779  -0.636048   -0.588172   -1.24177  
C  1.55992    0.292033   0.695736 -1.86731     1.18318     0.658489 
C  1.57372    0.0836019 -0.748341  1.31943    -0.838668   -0.972602 
C  1.03067   -0.971078  -1.40812   1.11639     0.0988423   0.0157114
C  1.22689   -1.34848   -2.80859  -0.507898    1.42371    -0.617576 
C  2.14869   -0.657228  -3.60841  -0.351616   -0.725566   -0.945976 
C  2.21068   -0.819805  -4.99071   0.251238    0.0914632   1.17994  
C  1.32529   -1.72271   -5.56113   0.913462    1.13973    -0.750003 
N  1.31036   -1.82437   -6.97038   0.8271     -0.0084924  -1.29126  
O  2.37769   -1.58398   -7.53465  -0.735567   -0.124823    0.152599 
O  0.283641  -2.12361   -7.55558   0.272532    0.00499694  0.416004 
C  0.423658  -2.40757   -4.81967  -1.89863    -1.02704    -0.193779 
C  0.317176  -2.1874    -3.47638   0.585708   -0.219443    1.08539  
C  0.234116   0.480156   1.1929    1.33592     0.0898664   0.158144 
C  0.0219441  0.905954   2.49466  -0.300406    0.196038   -0.128471 
H -0.108778   3.37436    5.0544   -0.741909    0.251033    0.925129 
H  1.21055    3.45667    4.06765   0.844857    0.711914   -0.53045  
H  1.55352    3.37502    5.83903  -0.708616   -0.785047   -0.813942 
H  1.66077    0.490234   6.39492   0.189125    0.395124   -0.318398 
H -0.060488   0.810188   6.30014  -0.760959    0.362084    0.888748 
H  0.605069  -0.35579    5.28346   0.145458   -0.553492   -0.472406 
H  3.24445    1.08121    3.52873  -0.576707    0.360178   -0.234637 
H  3.62328    0.488252   1.16307  -0.0302129   0.102931    0.332901 
H  2.19924    0.800164  -1.3213   -0.493444   -0.420769    0.405093 
H  0.547085  -1.76311   -0.888017 -0.576839   -0.14689     0.717303 
H  2.8272    -0.0103856 -3.14315   0.768586    0.801916    0.449623 
H  2.91629   -0.238844  -5.57269  -0.187266   -0.222231   -0.0282248
H -0.286133  -3.01897   -5.406     0.33871     0.136136    0.690791 
H -0.382896  -2.70807   -2.85557  -0.435169   -0.218835   -0.0555226
H -0.57465    0.400601   0.483439 -0.135425   -0.216408    0.217306 
H -0.98672    1.09557    2.81483  -0.260593   -0.0622729   0.132227 
36
Energy=-232.262355957 Properties=species:S:1:pos:R:3:forces:R:3
C  1.66986  -5.53807   1.75543    0.487684   -0.0388745 -0.289145 
N  1.18639  -4.86737   0.566197  -0.764288   -2.88015    0.189992 
C  0.711122 -5.63273  -0.561931   0.177943   -0.0117799  0.034964 
C  1.22596  -3.50674   0.495341   1.24589     2.38334   -0.837001 
C  2.39846  -2.85115   0.0166661 -0.0998938  -0.693048  -0.416664 
C  2.51116  -1.48317  -0.0693001 -0.951267    1.36941   -0.166209 
C  1.41562  -0.64916   0.249511  -1.09188    -1.90022    1.15595  
C  1.3407    0.793167  0.332345   0.79264     1.98118   -0.875347 
C  1.24157   1.60764  -0.749025   1.14235     0.0720885  0.77745  
C  1.2965    3.07018  -0.778676  -1.13387     0.433344   1.01773  
C  1.59656   3.793     0.385261  -0.222369    0.885435  -0.726061 
C  1.43772   5.17449   0.470694   0.381478   -1.00412   -0.0687269
C  0.982414  5.8296   -0.66423    0.811995    0.253629   1.83527  
N  0.751542  7.21846  -0.539997  -0.9975      1.78123   -0.379757 
O -0.434763  7.54704  -0.549418   0.847006   -0.168074   0.016245 
O  1.67606   8.00947  -0.464377  -0.329051   -0.709101   0.135552 
C  0.684506  5.16411  -1.80445   -1.1877      0.54658   -1.64725  
C  0.77001   3.80245  -1.85751    0.841305   -1.07222    0.0919231
C  0.237626 -1.28822   0.743749   1.4759      0.0143589 -0.169647 
C  0.171569 -2.66916   0.841422  -0.183912    0.0981866  0.353635 
H  1.14594  -5.18862   2.62639   -0.955409   -0.360955   0.586078 
H  2.62861  -5.09275   1.90973    1.45715    -0.232372   0.294404 
H  1.7606   -6.66529   1.72057   -0.385578    1.48733   -0.260167 
H  0.613822 -6.72092  -0.433678   0.190234    0.549634   0.527941 
H -0.229538 -5.25103  -0.883421  -1.20552     0.231767  -0.16834  
H  1.35849  -5.46593  -1.40119    0.761542   -0.0798402 -0.740237 
H  3.22596  -3.43745  -0.409564  -0.381658    0.0823405  0.59465  
H  3.40452  -0.97586  -0.422681  -0.00290866 -0.339557   0.0208437
H  1.41361   1.25714   1.33854   -0.311782   -0.519831  -0.657056 
H  1.31476   1.22764  -1.73994   -0.342542   -0.734432  -0.503417 
H  1.97249   3.27386   1.21255    0.384009   -0.529347   1.00821  
H  1.6494    5.68687   1.40169   -0.0214282   0.0244757 -0.255344 
H  0.239856  5.78897  -2.60021    0.377446   -0.713625   0.15491  
H  0.542903  3.23957  -2.73967   -0.284149    0.0661568 -0.388966 
H -0.534569 -0.653531  1.14952   -0.239209   -0.139821  -0.233896 
H -0.707051 -3.11171   1.27506   -0.282658   -0.13311   -0.0125255
36
Energy=-231.899723117 Properties=species:S:1:pos:R:3:forces:R:3
C  4.00914     3.65859   3.37688   0.424148  -0.353482   0.104678 
N  3.42972     2.37724   3.72355   0.230326   0.756142   2.27927  
C  3.63073     1.75284   5.01096   0.140746   0.718652   0.0257488
C  2.68674     1.70225   2.80144  -0.34953   -1.90854   -2.21765  
C  3.32335     0.818294  1.8811    0.462885  -0.150763   0.727966 
C  2.63708     0.116152  0.918037 -1.09801   -0.183612   0.0278087
C  1.22726     0.183594  0.845491  1.12071    2.36274    0.447739 
C  0.554243   -0.452118 -0.260206 -1.70176   -1.6315    -1.64564  
C  0.621643   -0.313286 -1.60881  -0.137582   0.727337   0.425302 
C -0.0150877  -0.952614 -2.80905  -1.01093   -2.14353    1.95749  
C -1.40337    -0.887697 -2.99806   0.336292  -0.616942  -0.689502 
C -2.09391    -1.79763  -3.79568   0.54641    1.11726    0.345919 
C -1.34499    -2.77974  -4.42743  -2.32735    0.760974   0.119694 
N -2.07418    -3.74479  -5.15882   0.299669  -1.5199    -0.831271 
O -1.53446    -4.84946  -5.22031  -0.510848   0.3715    -0.147467 
O -3.13442    -3.47466  -5.69648   0.497341   0.147686   0.520536 
C -0.00405022 -2.87123  -4.26853   1.50568   -1.45729   -0.436815 
C  0.655856   -2.0234   -3.42594   0.302104   1.23232    0.116041 
C  0.574194    1.07472   1.75088   0.844655  -0.86361   -1.14428  
C  1.30338     1.78627   2.6905   -0.2173     0.174906  -0.190084 
H  3.25539     4.32996   3.00769  -0.694392   0.782675   0.509957 
H  4.54207     3.44525   2.47588   1.26472    0.109236  -0.735428 
H  4.69549     4.1431    4.13468  -1.06669   -0.83921   -0.709748 
H  2.75625     1.45568   5.60849  -0.20927    0.229477  -0.53708  
H  4.26424     0.903562  4.90476   0.437776  -1.19345   -0.167176 
H  4.20846     2.43378   5.60578   0.144171   0.551427   0.472598 
H  4.39292     0.584079  1.98762  -0.432077   0.555457  -0.06973  
H  3.11581    -0.550823  0.206481  0.182344   0.19997    0.241463 
H -0.116537   -1.232     0.157949  0.158026   0.147182  -0.62314  
H  1.13078     0.505227 -2.05879   1.1298     0.871519   0.386697 
H -1.93454    -0.11305  -2.53652  -0.668365   0.836293   0.710517 
H -3.17162    -1.72966  -3.88521   0.223506  -0.13261   -0.104227 
H  0.457596   -3.75451  -4.74611   0.0964654  0.722833   0.289406 
H  1.71487    -2.06361  -3.27275   0.32404   -0.365662   0.0184817
H -0.475778    1.26133   1.58807  -0.0913413 -0.0946331  0.294182 
H  0.786104    2.49315   3.31388  -0.156368   0.0791498  0.227739 
36
Energy=-231.852956514 Properties=species:S:1:pos:R:3:forces:R:3
C  3.1013     -3.7632    -3.83392    0.514153    0.507061  -1.27311  
N  3.26924    -2.32286   -3.80263   -0.411908   -0.569337  -0.68131  
C  3.90876    -1.5394    -4.8337    -0.111257   -0.8931    -0.0891558
C  2.77944    -1.68288   -2.70334    0.0233301   1.5299     2.61121  
C  3.60154    -1.5151    -1.55022    0.491662    0.176134  -0.547068 
C  3.16796    -0.891115  -0.403872  -1.06409     0.880805   0.532204 
C  1.88211    -0.307634  -0.344177  -1.36379    -0.884402  -1.28601  
C  1.14142     0.160257   0.82509    0.129682    1.1275     1.88072  
C  0.354088    1.26313    0.904677  -0.976499    1.22703   -0.349787 
C -0.563617    1.94638    1.92394    2.44266    -2.53077    1.51414  
C -0.537119    3.27828    2.3628    -0.402436   -0.620077   0.130321 
C -0.976598    3.65841    3.62905   -0.0363925  -0.224241  -1.22069  
C -1.47127     2.65793    4.45298    0.477771    1.53364    0.358453 
N -1.82626     3.01342    5.77366   -0.683496    1.03217    1.00439  
O -2.31704     4.13399    5.91082    0.357213   -0.683194   0.0808677
O -1.63525     2.23699    6.6939    -0.0803961   0.086899  -0.527867 
C -1.51277     1.36297    4.06171   -0.285665   -2.04959    0.939196 
C -1.01065     0.986437   2.84913   -0.686304    0.20213   -0.450528 
C  1.04011    -0.47807   -1.48536    1.1026     -0.23909    0.667537 
C  1.50398    -1.1369    -2.61304   -0.419306   -0.0596884  0.112708 
H  3.24239    -4.23094   -2.87659   -0.680525    0.18179    0.716628 
H  4.00556    -4.04639   -4.32731    0.513402   -0.91921   -1.0591   
H  2.20474    -4.16833   -4.39258    0.672406    0.542233   0.651222 
H  3.3511     -1.34496   -5.76176   -0.347821   -0.198116   0.243795 
H  4.23508    -0.605098  -4.44066   -0.120336    0.821407   0.523231 
H  4.81919    -2.03778   -5.10575    0.649097   -0.539287  -0.461066 
H  4.66614    -1.79015   -1.58418   -0.652823   -0.255271  -0.0973021
H  3.78434    -0.76878    0.482389   0.144856   -0.16809   -0.277594 
H  1.37839    -0.388589   1.76084   -0.298679    0.290848  -0.535757 
H  0.2136      1.90747    0.0699556  0.565835    0.0358254 -1.41382  
H -0.191739    4.01441    1.70396    0.607586    0.922715  -0.735725 
H -0.905342    4.69454    3.93801   -0.0962426  -0.260952   0.044519 
H -1.83679     0.654626   4.8457     0.0965001   0.139309  -0.720637 
H -1.02441    -0.0269262  2.50343    0.00639028 -0.377458   0.250947 
H  0.00582736 -0.189071  -1.38281    0.0461586   0.17778   -0.274657 
H  0.822921   -1.30028   -3.42872   -0.123333    0.0567029 -0.260905 
36
Energy=-231.675326962 Properties=species:S:1:pos:R:3:forces:R:3
C -4.57227   0.78164    0.181844  -0.703892  -0.58167     1.0915   
N -3.6493    0.0226572  1.00231   -0.0748691 -0.236841   -0.239742 
C -4.01238  -0.781559   2.14689   -0.564349  -0.00503572 -0.518644 
C -2.3252    0.11109    0.691096   2.93281    0.932425    0.259736 
C -1.52261   1.13634    1.27282   -0.474227  -0.286232    0.58557  
C -0.184806  1.2911     0.99393    1.31075   -0.838326   -0.596604 
C  0.486944  0.372034   0.156373  -2.03772   -0.679238   -0.687436 
C  1.82854   0.411636  -0.396633   2.92945    0.321478    0.182803 
C  2.89298  -0.240077   0.137027   0.918186  -0.888904    0.683988 
C  4.35247  -0.538705  -0.222058  -1.47954    2.95936    -1.92575  
C  5.50267  -0.316264   0.549195  -0.1408    -0.254755   -0.698953 
C  6.75077  -0.0734869 -0.0202906 -1.04125   -0.503253    0.576042 
C  6.82517  -0.0790833 -1.40556    1.22518    0.267742    1.14665  
N  8.06748   0.247794  -1.99419    1.25808    0.669862    0.03095  
O  8.85453   0.863604  -1.27538   -0.285038  -0.42749    -0.579306 
O  8.29911  -0.057523  -3.15147   -0.267785   0.0311295   0.374969 
C  5.73611  -0.291403  -2.18054   -0.596265   0.0474704  -2.19033  
C  4.50278  -0.453206  -1.61755    0.0844567 -0.807948    0.175044 
C -0.304467 -0.653301  -0.445863   0.238305   1.30129     0.636023 
C -1.65656  -0.760729  -0.160899   0.0523433 -0.00455305 -0.437156 
H -4.0915    1.54924   -0.396792   0.614239  -0.355549   -0.664082 
H -5.06537   1.37249    0.922836  -1.44655    0.537109    0.425673 
H -5.32829   0.189517  -0.416407   0.924953   0.391734    0.471036 
H -3.26717  -1.00417    2.92481    0.208484   0.596278   -0.741521 
H -4.85592  -0.330518   2.61475   -0.720527   0.654689    0.699234 
H -4.38779  -1.71948    1.78545   -0.13544   -1.1096     -0.163018 
H -1.93491   1.78122    2.06297   -0.102327  -0.212872   -0.667324 
H  0.43091   2.07582    1.42456   -0.333499  -0.0168922   0.0793932
H  2.00077   1.08394   -1.26344   -0.233627  -0.577015    0.416209 
H  2.81395  -0.779153   1.05071   -1.15716   -0.270972    0.95038  
H  5.41996  -0.354424   1.59176   -0.103489   0.118603    1.31368  
H  7.60542   0.127369   0.614806  -0.114189  -0.072043   -0.255476 
H  5.91191  -0.172891  -3.26518   -0.403099  -0.299128    0.540623 
H  3.61751  -0.622761  -2.19559   -0.0874308  0.17004    -0.422118 
H  0.161797 -1.24832   -1.21549   -0.0707708 -0.309318    0.182408 
H -2.23289  -1.50565   -0.679367  -0.123381  -0.26157    -0.0344466
36
Energy=-233.350609602 Properties=species:S:1:pos:R:3:forces:R:3
C -6.44604   -1.42359    2.27419    0.310029    1.0788    -0.0785227
N -5.16751   -2.03553    2.12211   -0.567367    0.025968   0.542538 
C -5.1734    -3.4374     2.35904   -0.303377   -1.24019    0.577494 
C -4.13582   -1.42812    1.44633    0.873605   -0.419697  -1.46625  
C -3.46245   -0.310643   1.93507    0.0749271  -0.284249   0.747225 
C -2.33657    0.210233   1.33858    0.0940531  -0.216584  -1.11261  
C -1.87923   -0.278782   0.0747934 -0.275109    0.437727   1.26194  
C -0.731239   0.214863  -0.659175  -0.166504   -0.983322   0.429405 
C  0.0476306  1.26386   -0.381898   0.40731     0.554287  -0.0793884
C  1.27889    1.63666   -1.07589   -0.972664   -0.812807  -0.357444 
C  1.6058     1.05413   -2.32541    0.433742    0.279821   0.394165 
C  2.80719    1.39147   -2.89187    0.736953    0.147412  -0.882744 
C  3.66975    2.35201   -2.33766   -0.361228    0.0156109  0.915831 
N  4.91898    2.66865   -2.99109   -1.55352    -0.643011  -0.252761 
O  5.21088    2.01311   -3.9693     0.289921   -0.0589182 -0.0496882
O  5.53113    3.59698   -2.5515     0.96443     0.85363    0.377447 
C  3.32554    2.97509   -1.1186    -1.16885    -1.09395   -0.500394 
C  2.12709    2.57491   -0.5018     1.26109     0.191095  -1.12972  
C -2.56791   -1.39299   -0.405816   0.581189   -0.114176  -1.29619  
C -3.62729   -1.9563     0.232083  -1.25165    -0.208989   0.33775  
H -7.15705   -1.84466    1.58371   -0.586303   -0.472929  -0.0758548
H -6.38087   -0.3849     2.01367    0.227807    0.77957   -0.330229 
H -6.79525   -1.4001     3.29267   -0.278185   -0.576154   0.506218 
H -6.18812   -3.91327    2.45905    0.724436    0.865966  -0.0998057
H -4.67944   -3.97262    1.58003    0.431664   -0.457756  -0.769457 
H -4.61136   -3.684      3.27658   -0.19784     0.138142   0.0431447
H -3.77759   -0.0171512  2.92675    0.0933972   0.502264  -0.0392066
H -1.78243    0.986618   1.83145   -0.00342175  0.220296   0.0515652
H -0.422272  -0.514973  -1.39123    0.0930247   0.165618  -0.404499 
H -0.245088   1.91881    0.421043   0.0140022   0.167892   0.16934  
H  0.983195   0.337965  -2.85174   -0.0212922   0.237708   0.37345  
H  3.13248    0.958404  -3.85096   -0.243092    0.155453   0.526729 
H  3.9074     3.73696   -0.65238    0.449153    0.166119  -0.0357008
H  1.88395    3.00898    0.42977   -0.291649    0.320926   0.716805 
H -2.26276   -1.82137   -1.38085   -0.166484    0.290544   0.618261 
H -4.19496   -2.73293   -0.286504   0.347808   -0.01211    0.371157 
36
Energy=-230.95350884 Properties=species:S:1:pos:R:3:forces:R:3
C  2.43365     2.81561    3.7351     0.232688   -0.492652     0.199575 
N  2.30024     2.5829     2.33376   -0.227917    0.94222     -0.276766 
C  3.50447     2.59807    1.57798    1.28334    -0.481607     0.291535 
C  1.14958     2.03875    1.81426   -0.535604   -1.50938     -0.879285 
C -0.0704554   2.71141    1.80393    0.428707    0.392203    -0.150522 
C -1.18696     2.23538    1.15466   -0.969454   -1.65901     -0.974901 
C -1.20184     0.926719   0.577917   2.97421    -1.74011     -2.48786  
C -1.93016    -0.0480613 -0.431045  -3.09869     3.18624      2.9491   
C -1.94489    -1.137     -1.20429    0.962128    0.755335     0.874755 
C -3.1456     -1.80254   -1.70804   -0.284885    0.475567     0.635815 
C -4.31297    -1.95014   -0.918747   0.516967   -0.0679144   -0.541709 
C -5.36556    -2.64132   -1.45941   -1.23342    -0.493897    -0.402215 
C -5.36811    -3.11734   -2.78123    1.2225      0.685868    -0.0325435
N -6.5382     -3.80722   -3.2754     0.540127    0.769454    -0.858727 
O -7.24412    -3.21973   -4.0681     0.0467701  -0.0665054    0.259464 
O -6.6596     -4.94399   -2.925     -0.426895   -0.92128      0.43122  
C -4.22735    -2.92794   -3.59093   -0.222868    0.549217     1.53538  
C -3.12095    -2.28235   -3.0113    -1.43657    -0.725797     0.0647913
C  0.0247124   0.262122   0.602525   1.11183    -0.755433     0.533845 
C  1.14762     0.774671   1.17078    1.20598     0.14306      1.25182  
H  3.2403      3.50495    3.91874   -0.00197289  0.652599     0.0895027
H  2.73836     1.89568    4.19539    0.45018    -0.979899     0.60918  
H  1.52606     3.06377    4.25902   -0.42485     0.586827    -0.270874 
H  4.16547     1.69445    1.6905    -0.417489    0.413016     0.202283 
H  3.32345     2.69438    0.531424  -0.490399   -0.03379     -0.768859 
H  4.11539     3.47792    1.84487   -0.213172   -0.26019      0.18051  
H -0.00634464  3.72598    2.17192   -0.548785    0.0116479    0.175582 
H -2.05799     2.85683    1.0659    -0.254214    0.166451     0.0679574
H -2.85331     0.370123  -0.0609772 -1.9851     -0.706549    -1.21955  
H -1.00322    -1.58316   -1.47552    0.193667   -0.158073    -0.43294  
H -4.42121    -1.57773    0.0947427  0.384964   -0.000346205 -0.271066 
H -6.29416    -2.81117   -0.891895   0.579619    0.139909    -0.137705 
H -4.16362    -3.22738   -4.61203   -0.218836   -0.256984    -0.314796 
H -2.25083    -2.17291   -3.59974    0.7062      0.161154    -0.403769 
H  0.0811757  -0.756729   0.171167   0.165855    0.830312     0.392225 
H  2.02227     0.127363   1.2723    -0.0146121   0.448336    -0.320457 
36
Energy=-232.325975826 Properties=species:S:1:pos:R:3:forces:R:3
C -6.92486   -1.7117     0.414406  0.139821  -0.570563  -0.213167 
N -5.86137   -1.12973    1.16634  -1.09529    0.941098  -0.160022 
C -6.03943   -1.14255    2.57687  -0.254935   0.470335   1.20216  
C -4.63154   -0.895754   0.598221  1.74304   -0.464813   0.255894 
C -4.42394    0.0582245 -0.395699 -0.576093   0.253228   0.37162  
C -3.17463    0.400579  -0.861243  1.44052   -0.663727   0.254718 
C -2.01244   -0.328069  -0.456455 -0.730184   2.37377    1.9359   
C -0.558627   0.068777  -0.526783 -0.436726  -0.763548  -1.54842  
C  0.280565   1.03702   -0.149721 -1.56367   -0.162873   0.0937416
C  1.69032    1.19951   -0.503167  0.0485776 -0.349519  -0.801842 
C  2.05001    1.59996   -1.81381   0.101574  -0.380383   0.629757 
C  3.38345    1.62966   -2.12856   1.12821    0.46114   -0.502554 
C  4.39583    1.37663   -1.18789  -0.763573  -0.393329   0.625854 
N  5.78225    1.43473   -1.59079  -1.25759    0.755886  -0.17184  
O  6.03309    1.97944   -2.6454    0.130167  -0.187686  -0.0718527
O  6.57742    0.997836  -0.811948  1.02648   -0.489831   0.531422 
C  4.04533    1.02769    0.13431  -1.17728    0.313893  -1.06986  
C  2.67595    0.926929   0.43681   1.20668    0.380738  -0.915665 
C -2.23694   -1.28527    0.53354   1.16873   -0.790435  -0.148191 
C -3.46287   -1.55955    1.0516   -1.40058   -0.785289  -0.0461805
H -7.83042   -1.7077     0.997108 -0.430022   0.434092  -0.0824912
H -6.69621   -2.74777    0.255459  0.12594   -1.23407   -0.158783 
H -7.05312   -1.33214   -0.58524  -0.135667   0.744638  -0.186522 
H -7.09564   -1.27925    2.93997   0.860841   0.241006  -0.829803 
H -5.4738    -1.92178    3.03533   0.50714   -0.94189    0.572219 
H -5.66206   -0.209831   3.03098  -0.167605  -0.0358016 -0.23167  
H -5.30351    0.645632  -0.61973   0.1117     0.0947048 -0.529285 
H -3.06399    1.23448   -1.52843   0.0181568  0.120199  -0.216146 
H -0.195855  -0.779823  -1.08563   1.13946   -0.0566324 -0.358284 
H -0.0955973  1.81871    0.48811  -0.202212   0.341854   0.135325 
H  1.34152    1.85808   -2.59418  -0.110263  -0.194666   0.426926 
H  3.73047    1.91067   -3.13545  -0.284748  -0.175385   0.496653 
H  4.75203    0.855347   0.913568  0.471286  -0.0887775  0.0349374
H  2.4082     0.627986   1.41369  -0.320834  -0.199626   0.746326 
H -1.37714   -1.88501    0.891843 -0.480571   0.478244  -0.171804 
H -3.56715   -2.42158    1.7152    0.0195214  0.524022   0.100928 
36
Energy=-231.486754147 Properties=species:S:1:pos:R:3:forces:R:3
C -0.86911    3.53019  -4.57283   0.395446  -0.0782018  -0.505386 
N -1.41185    2.21865  -4.42243  -0.831477   0.754729    0.263878 
C -1.5248     1.44419  -5.60944  -0.668479  -0.612755   -0.799247 
C -1.48694    1.64288  -3.1763    0.57483   -1.67589     0.929908 
C -2.34051    2.10524  -2.17695  -0.528533  -0.192786   -0.734488 
C -2.52904    1.44578  -0.983516  0.848789  -1.41047     1.32382  
C -1.72735    0.314707 -0.63219   2.40853   -0.0894317  -0.970281 
C -1.37249   -0.631535  0.517361 -3.41436    2.13216     1.22434  
C -0.512124  -0.656631  1.53866   0.115899   0.814126   -1.29017  
C -0.666915  -1.29189   2.84728  -0.02507   -1.48007    -0.244572 
C -0.236018  -2.62689   3.04632  -0.467517   0.722747    0.171978 
C -0.517335  -3.21517   4.25163   0.0699013 -0.795377    1.45011  
C -1.12058   -2.52455   5.31603  -0.174938   1.43153    -0.879631 
N -1.36452   -3.18099   6.58028  -0.582229  -0.57629    -0.862178 
O -2.42868   -3.7541    6.68485   0.0840829  0.198238    0.155531 
O -0.479992  -3.17619   7.38486   0.533524   0.127244    0.690941 
C -1.50559   -1.1776    5.14195   0.845969  -1.0121     -1.16277  
C -1.28198   -0.597268  3.88097   0.139015  -1.11218     0.730232 
C -0.871868  -0.132158 -1.63975   0.706398  -0.446456   -0.111824 
C -0.752658   0.473944 -2.85011   0.436112   0.947382   -1.36967  
H -1.52022    4.14272  -5.17322  -0.510627   0.585713    0.0358014
H  0.0340512  3.43448  -5.14392   0.961418   0.00315169 -0.66269  
H -0.537827   4.01064  -3.66772  -0.552366   0.0188166   0.540645 
H -1.82546    2.00184  -6.53935   0.101381  -0.0101192   1.15949  
H -0.604224   0.961396 -5.84771   1.11594   -0.470317   -0.426191 
H -2.25212    0.624332 -5.4775    0.0378769  0.414381    0.114681 
H -2.98909    2.9072   -2.50113  -0.0515175  0.204617    0.503524 
H -3.29684    1.77358  -0.308381 -0.0445914  0.232195    0.27408  
H -2.3649    -1.03938   0.630616 -0.163581  -1.20728     0.914513 
H  0.433667  -0.155466  1.42169   0.290315   0.381304   -0.0380015
H  0.276929  -3.22522   2.30036  -0.204408   0.410793   -0.0483751
H -0.230072  -4.25711   4.4639   -0.111283   0.515134   -0.283472 
H -1.93557   -0.575616  5.90949  -0.202891  -0.0250902   0.393762 
H -1.60369    0.397675  3.73281  -0.196489   0.781154   -0.232942 
H -0.222917  -1.00558  -1.43162  -0.416974   0.594937   -0.193609 
H  0.0439257  0.144265 -3.52174  -0.51809   -0.0755385  -0.0617412
36
Energy=-230.674882086 Properties=species:S:1:pos:R:3:forces:R:3
C -6.3999    0.11901   -2.72315    -0.412214  -0.465341   -0.662493 
N -5.12104  -0.458177  -2.98732    -0.277902  -0.200156    0.184095 
C -4.74533  -0.631584  -4.34772     0.465327   1.27627    -1.26164  
C -4.17186  -0.471507  -1.9929      1.88028    0.689281    0.423484 
C -4.27195  -1.27493   -0.859084   -0.10439   -0.358914   -0.573689 
C -3.25879  -1.40413    0.0637069   1.95237    0.742232    0.835759 
C -2.08814  -0.585665  -0.00810409  2.04008    1.81633    -3.1474   
C -0.619273 -0.307521   0.50423    -2.9861    -2.67266     3.61265  
C  0.460784  0.477556   0.536438   -1.38162   -0.0613943  -1.26898  
C  1.50444   0.535134   1.5592      0.272835  -1.21727     0.155142 
C  2.41588  -0.540284   1.70161    -0.499225   0.616385    0.316913 
C  3.30439  -0.489895   2.74373     1.36857    0.00924795  0.847652 
C  3.40978   0.615442   3.6045     -1.10957    0.841837   -0.689556 
N  4.39441   0.634796   4.66245    -1.07334   -0.63925     0.19705  
O  3.9603    0.560323   5.79286     0.131607   0.29849    -0.0169343
O  5.5471    0.636347   4.34453     0.917941   0.109177   -0.17461  
C  2.53913   1.71379    3.43595    -0.0323486 -1.43915    -0.966632 
C  1.5798    1.62928    2.41154     1.11729   -0.555552    0.602853 
C -2.0054    0.219259  -1.14475    -0.358018   1.04411    -0.940084 
C -2.97242   0.278409  -2.09759    -1.33028    0.633232   -0.833791 
H -6.90776  -0.362122  -1.9045      0.0387397  0.0989126   0.645617 
H -7.00615  -0.0779318 -3.5861     -0.592349  -0.293584   -0.544025 
H -6.40283   1.19415   -2.6609      0.254126   0.671993    0.62143  
H -3.7812   -0.144875  -4.66342    -0.715801  -0.159101    0.470466 
H -4.64918  -1.66023   -4.61223     0.167361  -1.09035     0.027903 
H -5.53557  -0.238322  -5.01063     0.35751    0.0657817   0.241135 
H -5.12495  -1.939     -0.875374   -0.0227387 -0.0320747   0.577555 
H -3.3379   -2.13782    0.843586   -0.115433  -0.130822    0.29096  
H -0.863247 -0.933714   1.34826     1.91209   -0.472578    1.51217  
H  0.620581  1.15958   -0.281288    0.127933   0.428154   -0.264853 
H  2.4408   -1.41445    1.05913    -0.332656   0.340998    0.0161252
H  4.02525  -1.30284    2.92458    -0.442621   0.336543   -0.215113 
H  2.57846   2.60243    4.02343     0.16341    0.155847    0.39197  
H  0.900301  2.43084    2.30596    -0.567385   0.594641   -0.191031 
H -1.12235   0.878012  -1.26128    -0.852452  -0.474361   -0.135373 
H -2.89088   1.04103   -2.87611     0.038975  -0.506908   -0.084723 
36
Energy=-231.651038366 Properties=species:S:1:pos:R:3:forces:R:3
C  0.890808   4.59959    2.78298   0.667852    0.0531948    0.681115 
N  0.440179   3.33504    3.26838   0.976548    0.0557276   -0.0250181
C -0.0107002  3.30394    4.61647  -0.177035   -0.693539     0.994383 
C  0.103656   2.34773    2.37285  -1.64284    -1.20536     -0.574821 
C  1.04508    1.67085    1.60044   0.220124   -0.104842     0.901878 
C  0.733375   0.584157   0.815163 -1.55741    -1.02635     -0.966141 
C -0.624901   0.179985   0.622305 -1.87597     1.8184       0.143756 
C -1.53026   -0.741468  -0.199472  4.08905    -1.20176     -0.28882  
C -2.17555   -0.698839  -1.3681    0.408433    0.999537    -0.109571 
C -2.41517   -1.8095    -2.29219  -0.405254    0.146177     0.394857 
C -2.38102   -1.67219   -3.70198  -0.291748   -0.0394626    0.85179  
C -2.74338   -2.75648   -4.45763   0.0708956  -1.15022     -0.986138 
C -3.04855   -4.00889   -3.89891   0.226484    0.407788     1.458    
N -3.38422   -5.13193   -4.74459  -0.904635    0.867094     0.195409 
O -4.54834   -5.4734    -4.73598   0.159917   -0.250248     0.128303 
O -2.52011   -5.57716   -5.4409    0.650602   -0.464135    -0.48278  
C -3.03381   -4.16697   -2.4962    0.344827    1.45266     -0.731601 
C -2.73243   -3.03447   -1.71936  -0.195112   -1.09612     -1.49209  
C -1.5571     0.871823   1.39631  -0.846862    0.191335     0.0131214
C -1.2317     1.88937    2.23609   0.334084    1.50632      0.7565   
H  1.50293    4.51532    1.90104  -0.225156   -0.133243    -0.538123 
H  1.5364     5.00739    3.53658   0.708997    0.346295     0.641501 
H  0.11271    5.33943    2.6993   -0.73015     0.237124    -0.579916 
H  0.715393   3.67034    5.39406  -0.124018   -0.288795    -1.02607  
H -0.891073   3.89213    4.74415  -0.967484    0.797492     0.229172 
H -0.305104   2.281      4.90886   0.333923    0.231781    -0.245971 
H  2.06614    1.94277    1.82928   0.184736   -0.142779    -0.499103 
H  1.51893    0.0202884  0.348553  0.188096   -0.000934008 -0.308341 
H -1.08325   -1.66174    0.143023 -0.595832   -1.28174     -0.391696 
H -2.5248     0.255567  -1.72377   0.156486    0.381244    -0.235319 
H -2.1145    -0.759316  -4.22466  -0.0768108  -0.0447609    0.440347 
H -2.75985   -2.71084   -5.55802   0.0536168   0.156098     0.596779 
H -3.2187    -5.09085   -1.99756  -0.193637   -0.424281    -0.0834715
H -2.75842   -3.13706   -0.668573  0.00612661  0.0122954    0.786161 
H -2.6279     0.606758   1.29417   0.702062    0.220454     0.103866 
H -2.03946    2.46799    2.69113   0.327088   -0.332439     0.248054 
36
Energy=-233.197225494 Properties=species:S:1:pos:R:3:forces:R:3
C -7.07506   -0.788259  -0.0857875  0.444709    0.524718   -0.70834  
N -5.95914   -1.09009    0.748444  -0.359877    0.184152    0.383656 
C -6.22735   -2.03895    1.77289   -0.551936   -1.52301     0.0847686
C -4.66589   -0.800721   0.382729   1.51478    -0.916369   -0.36958  
C -4.17222    0.49978    0.304994  -0.353354    0.222943    0.659362 
C -2.84444    0.789017   0.0857596  0.597955   -0.83737    -0.45562  
C -1.90903   -0.243676  -0.236745  -0.691089    1.27654     0.972914 
C -0.480606  -0.0416902 -0.412666  -0.341101   -0.780813    0.18733  
C  0.274365   1.03841   -0.195145   0.179844    0.839247    0.334046 
C  1.72879    1.1779    -0.292721  -0.724549    0.0513691  -0.379455 
C  2.34536    2.43058   -0.533847  -0.0782234  -0.68596     0.0894203
C  3.69739    2.44382   -0.757105   1.30811     0.356824   -0.0881524
C  4.49844    1.29366   -0.660976  -0.903612   -0.903765    0.0743475
N  5.92357    1.36724   -0.888234  -1.0809      0.892789   -0.373583 
O  6.28325    2.0042    -1.8561     0.122369   -0.0385894  -0.0300303
O  6.63291    0.856503  -0.0723026  0.748275   -0.695774    0.541313 
C  3.89762    0.049945  -0.369422  -0.996599    1.3497      0.0892419
C  2.50064    0.0259054 -0.212155   1.74342     0.547011   -0.325082 
C -2.41951   -1.54006   -0.162423   1.19436    -0.666226   -0.689196 
C -3.7138    -1.82355    0.139178  -1.3586     -0.21643    -0.213153 
H -7.55897   -1.69343   -0.41151   -0.551855   -0.397611    0.0924932
H -6.73356   -0.311843  -0.984345   0.46581     0.291784   -0.677449 
H -7.75224   -0.063893   0.334359  -0.594673   -0.00621255  0.628458 
H -5.88398   -3.09166    1.57288   -0.241373    0.630025   -0.147533 
H -5.78714   -1.76419    2.70458    0.614891    0.401493    0.69104  
H -7.31202   -2.08749    1.97216    0.367162    0.0438245  -0.306547 
H -4.87893    1.24935    0.633001   0.151857    0.390671   -0.310915 
H -2.4982     1.80187    0.169575  -0.00381709  0.202809   -0.131461 
H -0.0213643 -0.989529  -0.646611   0.371406   -0.0416724  -0.299658 
H -0.210603   1.943      0.13025   -0.218156    0.30629    -0.129302 
H  1.81681    3.37712   -0.581505  -0.176707   -0.402937    0.0419922
H  4.23551    3.3805    -0.972218  -0.418072   -0.435023    0.0637728
H  4.43883   -0.860013  -0.245183   0.446077   -0.171      -0.0876828
H  2.04133   -0.908044  -0.0328853 -0.375431   -0.63577     0.187818 
H -1.74569   -2.38659   -0.400491  -0.382208    0.541815    0.171663 
H -4.05979   -2.85472    0.0328049  0.131105    0.300541    0.429105 
36
Energy=-232.537379676 Properties=species:S:1:pos:R:3:forces:R:3
C -6.53443   2.06665    0.7293    -0.786875    -0.252566   0.354276 
N -6.08465   0.769637   0.337033  -0.472248     0.57163    0.628873 
C -7.02489  -0.0527694 -0.341955  -1.12438     -0.581512  -0.316419 
C -4.73468   0.517391   0.274332   1.41217     -0.610246  -1.40752  
C -3.9262    0.427486   1.4054    -0.718358    -0.643478   0.17461  
C -2.60932   0.0294084  1.35962    1.32448      0.0528151 -1.21551  
C -1.94167  -0.16555    0.109941  -0.870214     1.34909   -0.349529 
C -0.534465 -0.35339   -0.34168   -0.345247    -1.30829    2.56287  
C  0.564145  0.376234  -0.130467  -0.0409659    0.224059   0.0026041
C  1.94508  -0.100447  -0.179572  -0.824063    -0.560902  -0.897046 
C  2.25593  -1.34292   -0.785504   0.34847      0.33095    0.497365 
C  3.55766  -1.76854   -0.736942   0.979664    -0.608076  -0.327819 
C  4.5969   -0.987713  -0.203943  -0.548873     0.91516    0.162591 
N  5.95229  -1.48939   -0.237057  -0.822601     1.24913    0.781853 
O  6.84029  -0.680618  -0.0662627  0.14968     -0.0454398 -0.190155 
O  6.08125  -2.67448   -0.330375   0.422739    -1.1719    -0.3662   
C  4.30212   0.274667   0.354903  -1.26657     -0.838476  -0.652731 
C  2.95545   0.678583   0.3696     1.27201     -0.898614  -0.2931   
C -2.76208  -0.0647096 -1.0141     0.591531    -0.129864  -0.893892 
C -4.08387   0.245226  -0.956258  -1.33681      0.758693   0.101479 
H -6.18075   2.34715    1.70697    0.562314     0.306723   0.20302  
H -7.60128   2.00283    0.822799  -0.794416    -0.047028   0.279859 
H -6.39835   2.83281   -0.0152025  0.705553     0.535574  -0.349865 
H -8.03157   0.410629  -0.536794   1.07499     -0.105428   0.427253 
H -6.66135  -0.363896  -1.29504    0.32007     -0.241252  -0.968693 
H -7.20471  -0.988651   0.215151  -0.0378682    0.198072   0.139694 
H -4.47503   0.498323   2.3342     0.41491      0.172332   0.275532 
H -2.07456  -0.151258   2.27295    0.201226     0.162103   0.194556 
H -0.462543 -1.42222   -0.469998   0.580692    -0.297695  -0.621914 
H  0.446711  1.42374    0.0893316 -0.0154996    0.216284   0.264784 
H  1.52964  -1.99396   -1.26111   -0.0051642    0.402163   0.190475 
H  3.8633   -2.73446   -1.16914   -0.268102     0.484298   0.216192 
H  5.03678   0.940518   0.746404   0.462167    -0.0267431  0.128562 
H  2.72404   1.60454    0.821726  -0.271939     0.734079   0.298624 
H -2.30626  -0.205324  -2.01398   -0.272736     0.0979529  0.659973 
H -4.61365   0.444857  -1.89104    0.000266164 -0.393598   0.305345 
36
Energy=-232.598184846 Properties=species:S:1:pos:R:3:forces:R:3
C -2.60334    2.89076    5.05179   -0.153375  -0.633079   0.233444  
N -1.75039    2.9583     3.91067   -0.389682   0.796523   0.334234  
C -0.659805   3.86237    4.03182    0.710372   1.08696    0.279294  
C -1.77264    1.98992    2.93509    1.12472   -1.16442   -0.742788  
C -2.85464    1.80099    2.07799   -0.0657296  0.730238   0.15469   
C -2.82462    0.936697   1.0071     1.04649   -0.997186  -0.341754  
C -1.71841    0.0531728  0.804276  -0.129358   2.61185   -1.33399   
C -1.34845   -0.692629  -0.440667  -0.870097  -0.930346   1.19035   
C -1.2103    -0.477035  -1.75152    0.111743   0.77494    0.461073  
C -0.862259  -1.46107   -2.77881    0.267812   0.334248   0.274415  
C  0.0573068 -1.20533   -3.82595   -0.677945  -0.181463   0.274983  
C  0.20705   -2.16544   -4.79227    0.551321  -0.684215  -0.828817  
C -0.433097  -3.41465   -4.73312   -0.431677   0.0803447  1.00033   
N -0.182476  -4.39481   -5.76576   -1.23719    0.344339   1.13727   
O -0.631469  -5.50691   -5.58281    0.23018   -0.174642  -0.0576438 
O  0.358859  -4.0033    -6.75745    0.78044    0.0558439 -1.04677   
C -1.31113   -3.69635   -3.66424    0.772209   1.41216    0.0512883 
C -1.51955   -2.6829    -2.71222    0.681152  -0.955752  -1.40823   
C -0.64573    0.248709   1.67482    0.695905  -1.32148   -0.216045  
C -0.647886   1.16461    2.67864   -0.352242   0.3991     1.42552   
H -2.31537    3.64151    5.76807   -0.337552   0.468724   0.00480214
H -2.44213    1.95243    5.54631    0.204523  -0.983123   0.614491  
H -3.65917    2.87872    4.83992   -0.497303   0.561197  -0.319818  
H -0.481666   4.28039    5.06121   -0.477021  -0.561695  -0.837698  
H  0.261803   3.41202    3.74003    0.838265  -0.481059  -0.236576  
H -0.785007   4.72369    3.35283   -0.155221   0.0254514  0.145445  
H -3.63765    2.53579    2.20394   -0.420151  -0.322385  -0.139384  
H -3.63548    0.930891   0.303354  -0.214284  -0.0819484 -0.0929031 
H -1.1643    -1.67192   -0.0270104  0.357522  -0.783821  -0.579226  
H -1.30723    0.531531  -2.1159    -0.0813597  0.305554  -0.112941  
H  0.630785  -0.290088  -3.93091   -0.316514  -0.0788048  0.312337  
H  0.88881   -2.02131   -5.64529   -0.35189    0.0390895  0.493996  
H -1.80659   -4.63048   -3.52896   -0.0905767 -0.395413  -0.27875   
H -2.20537   -2.87368   -1.93209   -0.493742  -0.0450655  0.634144  
H  0.243587  -0.403666   1.57072   -0.529398   0.447356  -0.0430452 
H  0.173248   1.14941    3.39963   -0.100343   0.301979  -0.405731  
36
Energy=-231.524834336 Properties=species:S:1:pos:R:3:forces:R:3
C -1.48771    -0.295643   -5.97959  -0.702624   0.540196   0.426987 
N -0.897709   -0.911222   -4.83699   0.190655  -0.215522  -0.625675 
C  0.326457   -1.58216    -5.1066    0.866842  -0.573711  -0.696475 
C -1.26145    -0.580464   -3.55313   0.725079   0.707971   1.50827  
C -2.50494    -0.898167   -3.01104   0.206769  -0.432458  -0.522263 
C -2.82006    -0.703539   -1.68532   0.65464    0.920903   1.72328  
C -1.92815    -0.00717623 -0.810658  2.83701   -2.65333    0.397172 
C -1.63582     0.103842    0.717857 -3.39711    1.13687   -0.941754 
C -0.870213   -0.184477    1.77361   0.530962  -0.595404  -1.32967  
C -1.0095      0.258803    3.16193  -0.413622  -0.253302  -0.227455 
C -0.824136   -0.638132    4.24298  -0.166516   0.557534  -0.433124 
C -1.11454    -0.186449    5.50379   0.0109925  0.192718   1.26425  
C -1.48962     1.14067     5.77187   0.21462    0.332596  -1.08292  
N -1.73261     1.54334     7.13882  -0.0135104  0.835746  -1.31553  
O -1.40526     2.66913     7.45071   0.0844865 -0.0905796  0.0883358
O -2.3277      0.763229    7.82224  -0.287244  -0.771559   0.944616 
C -1.62583     2.05417     4.70427   0.616039  -1.47076   -0.237613 
C -1.39784     1.57026     3.40399  -0.238368  -0.0380256  1.70849  
C -0.690043    0.311385   -1.36953   0.801556   0.866812  -0.0178986
C -0.352764    0.0391886  -2.65743   0.0850535  0.54606   -1.57617  
H -0.72206     0.0639709  -6.64598   0.255078  -0.177765  -0.530137 
H -2.02976     0.578557   -5.67472  -0.373422   0.750845   0.396048 
H -2.23916    -0.892963   -6.46778  -0.0123124 -0.703143  -0.570873 
H  0.928174   -1.17529    -5.96596  -0.748001  -0.0749187  0.571198 
H  0.981292   -1.57034    -4.26495   0.439205   0.115153   0.802587 
H  0.149452   -2.65137    -5.31645  -0.0854085  0.122199  -0.197954 
H -3.12234    -1.49398    -3.66884  -0.490642   0.208734   0.209608 
H -3.74232    -1.0896     -1.29397  -0.247462  -0.0473332  0.0685242
H -2.45341     0.801529    0.811793 -0.550708   0.542862   1.78809  
H -0.00599149 -0.808613    1.62214   0.132443  -0.576005  -0.0590384
H -0.49461    -1.6668      4.13899  -0.0953008  0.283089  -0.338757 
H -1.01333    -0.838535    6.3857   -0.0591436  0.227811  -0.560436 
H -1.87173     3.08408     4.82748  -0.163296   0.290679   0.359564 
H -1.53654     2.23896     2.5984   -0.0551182  0.433762  -0.682266 
H  0.0475715   0.85169    -0.743981 -0.436802  -0.44633   -0.423637 
H  0.579472    0.452494   -3.05042  -0.114821  -0.49239    0.112624 
36
Energy=-233.91638924 Properties=species:S:1:pos:R:3:forces:R:3
C  3.60682   -5.03369   0.905984  -0.0413264 -0.22013     0.602958  
N  2.24573   -4.60237   1.13786    0.28926   -0.488949    0.436179  
C  1.4194    -5.46244   1.93635   -0.941313  -0.0693642  -0.445675  
C  1.82726   -3.33277   0.896946   0.495319   1.28344    -0.204262  
C  2.7547    -2.24849   0.905405  -0.416826  -0.5314      0.0330876 
C  2.37738   -0.981323  0.56813   -0.833002  -0.020829    0.0753285 
C  1.02931   -0.690253  0.239504   0.821038   0.0620741  -0.164987  
C  0.586252   0.615554 -0.134329  -0.739938   0.191524    0.138574  
C  1.33286    1.71892  -0.284933   0.19001    0.35852    -0.254564  
C  0.844491   3.01684  -0.684354   0.142367  -0.180354    0.103989  
C -0.524949   3.29529  -0.764577  -0.336352   0.0520747  -0.131838  
C -0.946975   4.52447  -1.20474   -0.163607   0.216864    0.0385238 
C -0.0249972  5.52468  -1.53084   -0.351904  -0.164081    0.0389058 
N -0.476538   6.80204  -1.96625    0.529804   0.175638   -0.306782  
O -1.65936    7.01723  -1.96118   -1.22901    0.011366    0.143686  
O  0.335058   7.62324  -2.35239    0.42332   -0.180803    0.119444  
C  1.32586    5.27305  -1.43519    1.09511   -0.214887    0.307648  
C  1.76404    4.033    -1.00778    0.0287224 -0.240472   -0.0612347 
C  0.12467   -1.74423   0.226532   0.0317485 -0.165334    0.339192  
C  0.49173   -3.01626   0.594097   0.429468  -0.196365   -0.320395  
H  3.63198   -5.83387   0.164949  -0.166716  -0.278888    0.106912  
H  4.11116   -5.39281   1.84213   -0.418611   0.307546   -0.644499  
H  4.1682    -4.22492   0.476628   0.305267   0.278955   -0.0454889 
H  0.613825  -4.88623   2.39232   -0.0952337  0.104462   -0.151857  
H  0.95606   -6.259     1.33462    0.150411   0.00233487  0.0893106 
H  1.93699   -5.90448   2.76515    0.676025  -0.334258    0.272586  
H  3.76732   -2.41857   1.23575    0.0359071 -0.0194605  -0.0939991 
H  3.0987    -0.193067  0.617223   0.179209   0.235662   -0.0157421 
H -0.495696   0.721675 -0.265782   0.361223  -0.222206   -0.00578801
H  2.40084    1.6554   -0.191146   0.274587  -0.0258304   0.0784352 
H -1.28062    2.54979  -0.5054     0.405468   0.308553   -0.0904764 
H -1.9992     4.73898  -1.28668   -0.097937   0.099388   -0.0295972 
H  2.04082    6.06418  -1.64451   -0.181592  -0.145628   -0.0801765 
H  2.82843    3.7834   -0.941507  -0.44594    0.324217   -0.0389601 
H -0.894062  -1.55488  -0.0595052 -0.198692   0.0192604  -0.0249445 
H -0.233519  -3.79581   0.490753  -0.20627   -0.332639    0.186507  
36
Energy=-233.297504116 Properties=species:S:1:pos:R:3:forces:R:3
C  1.56628   -1.91161    5.39174    0.196657   -0.279664   0.298915  
N  2.30012   -2.22299    4.18469    0.371346   -0.761343   0.854715  
C  3.26061   -3.28616    4.26997    0.81252     0.202669  -0.635048  
C  1.92872   -1.77441    2.95755   -1.22089     0.663385  -0.876988  
C  0.569998  -1.42995    2.69083    0.889301   -0.390802   0.261769  
C  0.190903  -0.88319    1.49954    0.713118   -0.154589  -1.02819   
C  1.13593   -0.680105   0.462391   0.239824    0.461534   1.847     
C  0.817723   0.0173554 -0.749903  -1.10248     0.0763214 -1.63798   
C  0.975794   1.29342   -1.12962    0.338208   -0.484175   0.567639  
C  0.629703   1.84657   -2.41689   -0.0517818   0.0540221 -0.307388  
C -0.275534   1.20207   -3.26807    0.0088002  -0.20907   -0.0443659 
C -0.529675   1.7204    -4.51285   -0.240368    0.333827  -0.333132  
C  0.0686767  2.9147    -4.9281    -0.308438   -0.732468   0.275664  
N -0.213399   3.43905   -6.22071   -0.873773    0.449493  -0.464055  
O  0.709913   3.73768   -6.93045    0.984997    0.133611  -0.20742   
O -1.37284    3.60467   -6.55302   -0.0965714  -0.414806   0.422555  
C  0.944273   3.57248   -4.09267    0.471703    0.527944   0.4509    
C  1.22074    3.05198   -2.84165    0.0363806  -0.376754   0.366199  
C  2.46018   -1.01075    0.720124  -0.309404   -0.119701  -0.0537881 
C  2.84297   -1.58922    1.90619   -0.222799    0.143931   0.742058  
H  1.82025   -0.912141   5.74756    0.261546    0.0714232  0.132406  
H  1.75539   -2.6476     6.21772   -0.0871139   0.596184  -0.921318  
H  0.516867  -1.87936    5.16525   -0.597178   -0.215443   0.2493    
H  3.34915   -3.78556    3.30476    0.0654787   0.124514  -0.191065  
H  4.26036   -2.91581    4.54314   -0.0852764  -0.0721387  0.0938616 
H  2.97634   -4.06442    4.95092   -0.303697   -0.193405   0.652152  
H -0.18818   -1.65301    3.42491   -0.00973876  0.173888  -0.00408779
H -0.843265  -0.668168   1.33123   -0.317519    0.207589  -0.141577  
H  0.329929  -0.659138  -1.45953    0.00591679  0.189355  -0.0982454 
H  1.47294    1.98529   -0.475717   0.161074    0.125346   0.34586   
H -0.777893   0.275531  -2.97972    0.269783    0.426081  -0.0155385 
H -1.21079    1.21943   -5.17993   -0.0865259  -0.0122498 -0.104589  
H  1.37332    4.5233    -4.39718    0.00722393 -0.236307  -0.0114733 
H  1.92944    3.52964   -2.15667   -0.353354   -0.03701   -0.433234  
H  3.20129   -0.827297  -0.0365776  0.127141    0.0306806 -0.154034  
H  3.88775   -1.75038    2.06998    0.305892   -0.301871   0.10252   
36
Energy=-233.212390113 Properties=species:S:1:pos:R:3:forces:R:3
C  5.51238   2.11038    3.08233    0.317494   0.116557    -0.0601683
N  5.51963   1.25107    1.91869    0.965951   0.147765    -0.134113 
C  6.76976   0.678701   1.50482    0.547003  -0.237331     0.626904 
C  4.38832   0.734787   1.37223   -1.61688   -0.20475      0.266063 
C  3.21463   0.557826   2.16409    0.891742   0.132447    -0.317019 
C  2.03835   0.136194   1.61597    0.0733759 -0.301708    -1.01407  
C  1.95586  -0.186123   0.237818   0.313825   1.16132      1.26215  
C  0.715527 -0.547443  -0.377116  -1.21382   -1.16457     -0.680209 
C -0.465089  0.0876333 -0.395608   0.120972   1.08927      0.0322834
C -1.68777  -0.243331  -1.10183    0.445354  -1.37275     -0.213281 
C -2.94458   0.307226  -0.824985   0.403088   0.24598      0.303545 
C -4.06282  -0.203477  -1.43445   -0.355408  -0.266781    -0.412785 
C -3.96029  -1.2395    -2.36877    0.220212   0.726835     0.618066 
N -5.1319   -1.74439   -2.99937   -0.634305  -0.187384    -1.14103  
O -5.85068  -2.47604   -2.37211   -0.287405  -0.331126     0.829134 
O -5.35336  -1.44796   -4.15922    0.500169   0.253202     0.176035 
C -2.7277   -1.77626   -2.66856    0.686001  -0.168936    -0.57623  
C -1.59478  -1.28079   -2.04936   -0.130501  -0.000471762  0.187002 
C  3.09558  -0.0112626 -0.536686  -0.057668  -0.458467     0.211839 
C  4.29041   0.384064   0.0146844  0.0606078  0.525395     0.464641 
H  4.90728   2.99918    2.89809    0.0939013  0.142072    -0.206706 
H  6.54103   2.43259    3.39501   -0.951703  -0.431792    -0.486198 
H  5.02975   1.59535    3.89191    0.0182187 -0.24423      0.835669 
H  7.50748   0.862482   2.28641    0.0342329 -0.158844     0.142514 
H  6.71163  -0.410083   1.35498   -0.162535   0.276405    -0.0178125
H  7.18812   1.13201    0.627505   0.0424157  0.288354    -0.811625 
H  3.26607   0.70924    3.23081   -0.0269827  0.172449    -0.0256371
H  1.19126  -0.0117155  2.25207   -0.37406   -0.0331436    0.0866054
H  0.761366 -1.5325    -0.853257   0.0371258  0.207721    -0.080107 
H -0.54889   1.06737    0.036269   0.269278   0.334898     0.565561 
H -3.07037   1.12736   -0.113975   0.225626  -0.332354    -0.213947 
H -5.03498   0.203047  -1.21182   -0.10797    0.0401333    0.0267925
H -2.64315  -2.5493    -3.42759   -0.043626   0.0639684    0.194546 
H -0.599196 -1.69551   -2.24024   -0.700945   0.108811    -0.151312 
H  3.04574  -0.20998   -1.59192   -0.0070036 -0.0494678   -0.203971 
H  5.10935   0.571442  -0.647575   0.404222  -0.0894778   -0.0831304
36
Energy=-233.319873408 Properties=species:S:1:pos:R:3:forces:R:3
C  1.78156  -2.14447   -5.20996   0.891237    0.228123   -0.036649 
N  2.12425  -2.69074   -3.91511  -0.31267    -0.724325   -0.76059  
C  2.82798  -3.94133   -3.87835   0.462966   -0.184763    0.530611 
C  2.06148  -1.95246   -2.77668  -0.0473954   1.41554     0.752102 
C  2.16924  -0.530547  -2.82636   0.0881247  -1.04436    -0.259148 
C  2.00901   0.238737  -1.71085   0.00125165 -0.561939    1.09735  
C  1.77328  -0.358511  -0.446842 -0.672608   -0.119922   -1.93779  
C  1.48541   0.421451   0.719736  0.37193     1.0238      1.57293  
C  0.380842  1.07714    1.10381   0.566518   -1.14854    -0.428119 
C  0.237015  1.76827    2.36395  -0.0970583   0.752627    0.259222 
C  0.782048  1.31448    3.57074   0.120761   -0.252679   -0.259296 
C  0.563211  2.02041    4.72681  -0.176935    0.33336     0.417809 
C -0.159688  3.21788    4.70982   0.438447   -0.611501   -0.138825 
N -0.360472  3.94404    5.91711  -0.0453198   1.00772     0.289885 
O -0.794069  3.35717    6.87262  -0.153374   -0.866325    0.558323 
O -0.116693  5.13664    5.93843   0.0815759  -0.106781   -0.553693 
C -0.682934  3.68904    3.52597  -0.0645352   0.593673   -0.714603 
C -0.482632  2.97857    2.35656  -0.123184   -0.467262   -0.110814 
C  1.66395  -1.74229   -0.395602  0.317186    0.278122    0.0396625
C  1.854    -2.524     -1.50947  -0.258283    0.217613   -0.6712   
H  1.78507  -2.93474   -5.96197   0.233613    0.0135362   0.124117 
H  2.48367  -1.33215   -5.53685  -0.473378   -0.571204    0.111617 
H  0.775073 -1.77009   -5.1894   -0.456601    0.488541    0.127623 
H  3.89776  -3.75304   -3.78359   0.394592    0.00112263  0.221107 
H  2.52712  -4.57227   -3.02824  -0.0270835   0.216436   -0.345464 
H  2.73306  -4.50571   -4.78536  -0.471961   -0.215875   -0.447758 
H  2.43517  -0.0503948 -3.7549   -0.188472   -0.027494   -0.0600432
H  2.12805   1.29888   -1.78827  -0.0707632   0.377619    0.0918312
H  2.3671    0.506384   1.3636   -0.186632    0.0636958   0.165157 
H -0.514851  1.00009    0.516254 -0.166508    0.188071   -0.354091 
H  1.36626   0.392886   3.62862  -0.278676    0.338612   -0.210406 
H  0.963891  1.6669     5.66191   0.0165646  -0.0158104   0.128326 
H -1.20492   4.64192    3.50518   0.0245427  -0.207985    0.0556884
H -0.902281  3.30463    1.39886   0.158433    0.0214428   0.540577 
H  1.4446   -2.21459    0.544771 -0.0354232  -0.0836013   0.189865 
H  1.68243  -3.57591   -1.41766   0.139118   -0.349292    0.0146813
36
Energy=-233.661886477 Properties=species:S:1:pos:R:3:forces:R:3
C  5.02134   -3.93688  -1.34302    0.344492  -0.339814   0.155554  
N  4.23065   -3.78782  -0.14093    0.7318    -0.569814   0.294992  
C  4.59611   -4.61034   0.977113  -0.917325  -0.385315   0.495565  
C  3.38886   -2.74175   0.0643766 -0.231064   1.2861    -0.545716  
C  3.59939   -1.49833  -0.60307   -0.107929  -0.618377   0.326066  
C  2.71292   -0.467042 -0.491411  -0.454654  -0.229278   0.633426  
C  1.56703   -0.583182  0.335291   0.519778   0.234213  -0.846489  
C  0.60072    0.462803  0.452884  -0.461842   0.387912   0.832404  
C  0.416653   1.51758  -0.354011  -0.309327   0.29027   -1.38018   
C -0.635487   2.51565  -0.321426   0.219175  -0.407597   1.39509   
C -0.939467   3.42419  -1.34196    0.374444  -0.111534  -0.243172  
C -1.85899    4.41804  -1.11958   -0.275107   0.0976956 -0.0125718 
C -2.53561    4.50879   0.101389   0.274029   0.316378  -0.671096  
N -3.48947    5.54269   0.317325  -0.108491   0.177182  -0.74444   
O -4.07436    5.56305   1.36752   -0.382749  -0.118356   1.14448   
O -3.71426    6.34414  -0.571103   0.335878  -0.053082  -0.329149  
C -2.26374    3.60803   1.10738    0.0428082 -0.989405   0.744361  
C -1.32765    2.61124   0.901089  -0.209733   0.329812   0.0680379 
C  1.35704   -1.79367   0.983399   0.324551   0.0397783  0.273273  
C  2.261     -2.82499   0.898959   0.0959911 -0.156148  -0.556663  
H  4.4364    -4.41586  -2.12945   -0.0753203 -0.291321   0.0178388 
H  5.95766   -4.53277  -1.17594   -0.914314   0.571993   0.0329041 
H  5.27137   -2.96333  -1.72156    0.490096   0.307762  -0.239768  
H  4.24782   -4.1543    1.90426   -0.201985   0.0344621 -0.00863731
H  4.14568   -5.61245   0.912426   0.144136   0.0515828 -0.0412578 
H  5.65602   -4.70955   1.10723    0.703257  -0.0847527 -0.31998   
H  4.50516   -1.34604  -1.16863   -0.0922442  0.0150299 -0.100503  
H  2.92562    0.457789 -0.984883  -0.0042688  0.301543  -0.117061  
H -0.0232023  0.404875  1.35095    0.121095  -0.310466  -0.355222  
H  0.988298   1.60085  -1.25939    0.440183  -0.162327  -0.276882  
H -0.44716    3.38184  -2.31655   -0.0576232 -0.119764   0.428393  
H -2.08381    5.13177  -1.89415   -0.0662022  0.102673  -0.0351018 
H -2.82203    3.65067   2.0387     0.153114   0.127889  -0.147172  
H -1.06372    1.89056   1.68248   -0.407537   0.62465   -0.26462   
H  0.473611  -1.91901   1.58283   -0.150355  -0.0320203  0.134096  
H  2.00356   -3.75498   1.36072    0.113243  -0.31755    0.259197  
36
Energy=-233.396813554 Properties=species:S:1:pos:R:3:forces:R:3
C  3.00772  -1.13319   -5.27528   0.129094   0.98715    -0.053362  
N  3.67453  -1.26907   -3.99875   0.416335   0.0269319  -0.411848  
C  5.10055  -1.43211   -4.01001   0.224743  -1.03046     0.307172  
C  3.06393  -0.953117  -2.82726  -1.12264    0.79441     0.684918  
C  1.99114  -0.0128137 -2.79798   0.66249   -0.540747   -0.0828765 
C  1.29688   0.245408  -1.65204   0.543426  -0.190223    0.9705    
C  1.65202  -0.384348  -0.432503 -0.0162756  0.189802   -0.815026  
C  0.986513 -0.170075   0.814286 -0.547788   0.220716    1.02442   
C  0.312863  0.930518   1.17816  -0.646613  -0.423654   -1.09515   
C -0.512829  1.07833    2.35957   0.541277  -0.0174384   1.21675   
C -1.90644   1.20463    2.39488   0.256669   0.136493   -0.564217  
C -2.54141   1.42954    3.59027  -0.169639  -0.154448    0.600645  
C -1.8185    1.48737    4.78645  -0.111337   0.103315   -0.60287   
N -2.4866    1.70299    6.02431  -0.0751406  0.72927     0.626884  
O -3.47179   1.05281    6.25252  -0.813156  -0.682637   -0.16706   
O -2.06737   2.54625    6.79588   0.514836  -0.0954496  -0.35546   
C -0.448844  1.34216    4.77044   0.841606  -0.193595    0.167551  
C  0.204534  1.13064    3.57012  -0.115705   0.013996   -0.204935  
C  2.6934   -1.30319   -0.45832   0.124723   0.0903571  -0.257179  
C  3.41553  -1.54515   -1.60195  -0.426625  -0.145716   -0.466512  
H  3.74799  -1.03868   -6.07097   0.0496886  0.236187    0.108416  
H  2.31908  -0.247857  -5.31604   0.645405  -0.830496   -0.0804134 
H  2.46075  -2.03103   -5.49507  -0.574342  -0.453808   -0.00446298
H  5.45963  -1.6299    -2.99966  -0.0960327 -0.124565   -0.0462988 
H  5.40412  -2.28151   -4.6406   -0.117571   0.190809    0.0614756 
H  5.63606  -0.555983  -4.31957   0.152239   0.721949   -0.539812  
H  1.75285   0.548658  -3.6876   -0.137368  -0.106653    0.0213896 
H  0.519655  0.980059  -1.66878  -0.316821   0.163076    0.0560074 
H  1.05198  -0.981678   1.54652   0.0441892  0.193448   -0.23698   
H  0.201038  1.74033    0.481652  0.0380066  0.23945    -0.364113  
H -2.51299   1.15084    1.48759   0.400971   0.027712    0.242068  
H -3.61158   1.54634    3.62206  -0.117891  -0.00426617  0.0432803 
H  0.107173  1.34141    5.70409  -0.116469   0.136037   -0.151471  
H  1.29396   1.03503    3.50997  -0.534299   0.00322603  0.21406   
H  2.95357  -1.82355    0.445571  0.0869263 -0.0758466   0.172487  
H  4.15484  -2.31777   -1.57274   0.38309   -0.134335   -0.0179778 
36
Energy=-233.173656378 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0189278 -3.55518   -4.46404   0.144339   0.017072   0.411633   
N  0.359906  -2.16312   -4.26706   0.313869   0.0268536 -0.431075   
C  0.235457  -1.26743   -5.38215  -0.4612     0.300938  -0.179744   
C  0.537918  -1.61896   -3.0353   -0.209466  -0.19962    1.59554    
C -0.100243  -2.18571   -1.89185   0.349003   0.390689  -0.789465   
C  0.142057  -1.7196    -0.63254   0.670401   1.09359    0.439108   
C  1.00877   -0.61749   -0.422402  0.225179  -0.175529  -0.880291   
C  1.45274   -0.0520983  0.822965 -0.300697  -0.228537   2.05602    
C  1.55418    1.23447    1.18623  -0.443404  -0.462928  -1.24173    
C  1.82645    1.80414    2.48755   0.302947  -0.381445   1.27035    
C  3.13337    2.07619    2.90862  -0.0249213 -0.122199  -0.277604   
C  3.36532    2.47338    4.20135   0.0133097  0.229673   0.621545   
C  2.30581    2.65747    5.09598   0.557347  -0.36716   -0.537051   
N  2.55416    3.07571    6.43342   0.875734  -0.0888903  0.673623   
O  1.89469    3.98097    6.87049  -0.871429   0.597195   0.0711951  
O  3.43842    2.54151    7.07753   0.0467284 -0.265033  -0.531791   
C  1.01212    2.41563    4.68958  -0.816042   0.32502   -0.25611    
C  0.766585   1.99979    3.39374   0.151386  -0.287704  -0.548491   
C  1.63466   -0.0659068 -1.533    -0.524596   0.0231438 -0.482896   
C  1.3719    -0.51106   -2.80606   0.0533175 -0.661115  -0.124915   
H -0.677036  -3.88021   -3.68942   0.155465  -0.19863    0.00340059 
H  0.908564  -4.23946   -4.46007  -0.556036   0.681716  -0.00267645 
H -0.513911  -3.65522   -5.39123  -0.0340666 -0.100633  -0.572032   
H -0.785258  -1.31781   -5.76226  -0.409091   0.136274  -0.0371534  
H  0.437028  -0.21896   -5.11503  -0.0398646 -0.558949   0.046109   
H  0.848303  -1.54065   -6.21879   0.729274  -0.211202  -0.374551   
H -0.8321    -2.96681   -2.02497   0.117722  -0.0666438  0.0865138  
H -0.381146  -2.15429    0.19291  -0.0932024 -0.118535   0.379503   
H  1.66405   -0.806306   1.58826  -0.123862   0.200807   0.0666259  
H  1.33001    2.00729    0.474949 -0.182798   0.183366  -0.560796   
H  3.98986    1.96101    2.23993  -0.467241  -0.0432443  0.133706   
H  4.37029    2.66625    4.53715   0.102955   0.0169348  0.0929332  
H  0.186093   2.60257    5.37046   0.176757  -0.131037  -0.067398   
H -0.243908   1.77265    3.03747   0.417929   0.149329   0.317065   
H  2.32767    0.743917  -1.39369   0.106223   0.12047    0.000975734
H  1.94226   -0.0943798 -3.60946   0.0480321  0.175965  -0.370079   
36
Energy=-233.244576404 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57925   1.04188   -1.77773   -0.147764   0.943534    0.237863  
N  5.99505   0.888204  -0.463358   0.570542  -0.11714     0.337805  
C  6.72734   1.36116    0.677652   1.09295    0.282072   -0.431023  
C  4.67859   0.606954  -0.282125  -1.62533    0.00222973 -0.657275  
C  3.71837   0.951232  -1.27981    0.866116  -0.12639     0.559016  
C  2.40744   0.590141  -1.16624   -0.679361  -0.266909    1.20599   
C  1.94436  -0.105562  -0.0210127  1.11104    0.429457   -0.444316  
C  0.601157 -0.536206   0.221423  -1.6537    -0.307908   -0.392672  
C -0.496319  0.232822   0.180707   1.16102   -0.460857   -1.01938   
C -1.85305  -0.264313   0.240765  -1.01373   -0.157523    0.916289  
C -2.47608  -1.04273   -0.741697   0.591101   0.213649   -0.0776759 
C -3.78793  -1.41439   -0.587893  -0.582713  -0.242082    0.340897  
C -4.50167  -1.06583    0.563581   0.722318  -0.120655   -0.718742  
N -5.85886  -1.46947    0.70652   -0.788824  -0.976872    0.397214  
O -6.71413  -0.625204   0.672797  -0.246145   0.886279   -0.0777807 
O -6.10952  -2.64596    0.894155   0.565095   0.0336511  -0.227537  
C -3.89511  -0.319338   1.54955    0.138124   0.281301    0.704043  
C -2.5781    0.0747444  1.39926    0.208053   0.1592     -0.411261  
C  2.87725  -0.445668   0.950306   0.236551   0.198446   -0.155209  
C  4.19236  -0.059011   0.85612    0.302487  -0.160154   -0.624592  
H  7.66783   1.02922   -1.70789   -0.0642232  0.197459    0.197716  
H  6.26115   1.9917    -2.28404    0.300002  -0.598019    0.284479  
H  6.31941   0.198     -2.38924   -0.424478  -0.319679   -0.346689  
H  7.7695    1.06051    0.566384   0.252857   0.0868168  -0.0765986 
H  6.70697   2.45864    0.757756  -0.0903751 -0.0583591   0.00838431
H  6.42246   0.935113   1.61345   -0.523031  -0.125299    0.232192  
H  4.01978   1.5562    -2.12042    0.0981098 -0.181738   -0.0974074 
H  1.71612   0.895305  -1.92322   -0.332904  -0.00874    -0.234654  
H  0.459838 -1.59831    0.447495   0.119149   0.283234    0.0624444 
H -0.406915  1.27483   -0.0635242  0.0967696  0.379175    0.105543  
H -1.95281  -1.35117   -1.65001   -0.0380679  0.238295    0.418202  
H -4.27893  -1.99745   -1.34872   -0.0609776 -0.0701678  -0.0743491 
H -4.43504  -0.0877964  2.46373    0.0476657  0.0444058  -0.206083  
H -2.06612   0.689697   2.14714   -0.38385   -0.359654   -0.227813  
H  2.55689  -1.0091     1.80786   -0.0679576 -0.0666161   0.183431  
H  4.87344  -0.41657    1.59953    0.243492   0.065555    0.309548  
36
Energy=-233.034648666 Properties=species:S:1:pos:R:3:forces:R:3
C  5.17246   -0.0596732   4.16155    -0.175141  -0.26676     -0.0540834  
N  3.72605   -0.0392551   4.1754     -0.147198  -0.33567      0.394423   
C  3.06551    0.0758045   5.44508     0.824226  -0.537696     0.794895   
C  2.97831    0.174179    3.06168    -0.0591482  0.554047    -1.66511    
C  3.51331    0.900007    1.95586    -0.242894  -0.331343     0.928943   
C  2.81966    1.04088     0.789299   -1.29983   -0.13373     -0.0399939  
C  1.51439    0.504419    0.653415    1.57134   -0.959721     0.652545   
C  0.798483   0.489859   -0.59037    -0.814604   0.872655    -1.73567    
C  0.521643  -0.482715   -1.4707     -0.134669   0.0911688    2.02915    
C -0.369794  -0.366586   -2.6061      0.0860261  0.670625    -1.30797    
C -1.7045    -0.784646   -2.66201     0.464739  -0.189618     0.549621   
C -2.40471   -0.677606   -3.83716    -0.177389   0.203453    -0.673224   
C -1.8171    -0.11041    -4.97285    -0.087817  -0.301642     1.02291    
N -2.56636    0.00263646 -6.17746    -0.639369   0.848092    -0.957759   
O -2.6293    -0.952123   -6.90539     0.127572  -0.88099     -0.102597   
O -3.09083    1.06709    -6.44956     0.269709  -7.58086e-05  0.544906   
C -0.511599   0.326443   -4.92678     0.506401   0.54306     -0.180178   
C  0.209762   0.209735   -3.75272    -0.0651357 -0.275324     0.351634   
C  0.992144  -0.206083    1.72666     0.123611   0.254954    -0.0698873  
C  1.67302   -0.32579     2.91408     0.733092  -0.106937     0.0461686  
H  5.54028   -0.148518    3.13838    -0.1708    -0.319681     0.079673   
H  5.61066   -0.890439    4.77597    -0.628902   0.623475    -0.401413   
H  5.53443    0.886939    4.51722     0.499255   0.537488     0.534928   
H  3.26551   -0.826102    6.02426     0.200633  -0.168733     0.332997   
H  3.44207    0.931505    6.02583    -0.0292855 -0.011194    -0.152321   
H  1.99573    0.1306      5.39262    -0.354323   0.321397    -0.43499    
H  4.46605    1.3955      2.05699     0.0909766 -0.127458    -0.0187999  
H  3.24625    1.6187     -0.00330084  0.0895348  0.0996105   -0.387331   
H  0.44488    1.49798    -0.830822   -0.124429  -0.117831    -0.284105   
H  0.826276  -1.49129    -1.26235     0.242246  -0.356734     0.1752     
H -2.20889   -1.21925    -1.79558     0.363945   0.183391    -0.237217   
H -3.42613   -1.01463    -3.89219    -0.113766  -0.0299222    0.000332043
H -0.0702729  0.808422   -5.79499    -0.0480712 -0.175806     0.111297   
H  1.25726    0.521393   -3.68033    -0.541031  -0.0538345   -0.198541   
H  0.0209503 -0.656938    1.6318     -0.187077  -0.0726631   -0.0312469  
H  1.24835   -0.947765    3.67381    -0.15242   -0.0500523    0.3828     
36
Energy=-233.819056831 Properties=species:S:1:pos:R:3:forces:R:3
C  2.08158   2.64419     4.98444  -0.836329  -0.443491   -0.203479 
N  2.84898   1.59825     4.34415  -0.0749469  0.286356    0.165734 
C  3.81688   0.895634    5.13796   0.974766   0.734252    0.10475  
C  2.48861   1.06619     3.14746  -0.968414  -0.202495   -0.89151  
C  1.12722   1.09323     2.72109   0.634236   0.00679689  0.292935 
C  0.75633   0.656715    1.48265   0.653119  -0.508491   -0.265276 
C  1.71415   0.115124    0.588639 -0.62411    0.460328    0.163436 
C  1.38589  -0.348836   -0.722184  0.433071  -0.398223   -0.332298 
C  0.169199 -0.402105   -1.28284  -0.236715   0.184682   -0.381607 
C -0.111913 -0.848807   -2.62603  -0.104101  -0.00705014  0.256855 
C  0.894553 -1.31716    -3.47868   0.249055  -0.0320367  -0.201664 
C  0.584654 -1.68251    -4.76446  -0.0375176 -0.273209   -0.193253 
C -0.735943 -1.63899    -5.22373   0.732152  -0.0351536  -0.0329807
N -1.03946  -2.02604    -6.5592    0.359428  -0.713752   -0.130462 
O -1.98522  -1.51652    -7.09895  -0.947916   0.670857   -0.211312 
O -0.363481 -2.88325    -7.09809   0.465358   0.0217248   0.292428 
C -1.74072  -1.20189    -4.38907  -0.775016   0.223393    0.662442 
C -1.43893  -0.816033   -3.09584   0.139055   0.196678    0.130587 
C  3.04094   0.0909162   0.999082  0.0385158 -0.106086    0.35254  
C  3.41633   0.500977    2.2556   -0.206761   0.492599    0.0353406
H  1.59416   2.24746     5.87611  -0.359682  -0.0512997   0.106333 
H  1.30017   3.09344     4.31567   0.939037  -0.474121    0.510982 
H  2.7458    3.41161     5.33584   0.427914   0.528213   -0.0527922
H  4.71997   0.728461    4.55028   0.196734   0.170541    0.0114812
H  4.1041    1.47838     6.02632  -0.205622  -0.121781   -0.318598 
H  3.51014  -0.0849655   5.44541  -0.612167  -0.550687    0.307995 
H  0.361815  1.41664     3.40884   0.0312363  0.133723   -0.0038512
H -0.279401  0.667099    1.21578  -0.273972   0.025333   -0.113381 
H  2.22453  -0.738907   -1.30843  -0.179582   0.194882    0.358809 
H -0.677835 -0.00641651 -0.754262 -0.230363  -0.0112341   0.173461 
H  1.93706  -1.3827     -3.15795  -0.505711   0.0745523  -0.107553 
H  1.35725  -2.02597    -5.43156   0.0339318 -0.0535341  -0.131566 
H -2.77214  -1.21153    -4.73104   0.218501   0.0916277  -0.0207136
H -2.20339  -0.438923   -2.40808   0.200344  -0.277121   -0.447556 
H  3.79056  -0.277241    0.322316  0.150864  -0.0904106  -0.102163 
H  4.46153   0.526757    2.48201   0.301607  -0.146363    0.215906 
36
Energy=-233.627545316 Properties=species:S:1:pos:R:3:forces:R:3
C  4.23407    4.87149   -0.584774  0.329925   -0.352146  -0.4147    
N  4.04191    3.9556     0.520243  0.993678    1.54123   -0.508254  
C  4.67022    4.26747    1.77122  -0.307316   -0.717904   0.676009  
C  3.19216    2.91       0.409325 -0.9443     -1.4335    -0.112992  
C  3.35432    1.9009    -0.571587  0.907754    0.813395   0.070153  
C  2.51492    0.832324  -0.649143  0.345308   -0.617811  -0.39777   
C  1.46728    0.694219   0.248841 -0.555148    0.575923   0.79206   
C  0.574729  -0.409809   0.231691 -0.219288   -0.526161   0.0416016 
C  0.469138  -1.38571   -0.680938 -0.059629    0.29      -0.632317  
C -0.457788  -2.47635   -0.628394 -0.320115    0.108582   0.166926  
C -1.52968   -2.5626     0.277668  0.371994   -0.217878   0.0987393 
C -2.32259   -3.67282    0.326351 -0.622281   -0.127818   0.14513   
C -2.12224   -4.72412   -0.561824  0.44382    -0.124972  -0.23582   
N -2.955     -5.87953   -0.49003  -0.0832297   0.506828   0.269585  
O -3.74057   -5.9032     0.440118 -0.188964   -0.427321  -0.055972  
O -2.84879   -6.73023   -1.3464   -0.00244257 -0.18118   -0.0335249 
C -1.10431   -4.6504    -1.5068    0.188175    0.44701   -0.260281  
C -0.315547  -3.50058   -1.55331  -0.158458   -1.25727   -0.749097  
C  1.26527    1.68385    1.24375   1.32986     0.242483  -0.68517   
C  2.14401    2.75332    1.33311  -0.45868    -0.277872  -0.508927  
H  3.5558     5.72399   -0.507677  0.083439    0.28219    0.255231  
H  3.92934    4.36338   -1.50804   0.341449    0.0377528  0.095553  
H  5.28568    5.24057   -0.676444 -0.76616    -0.399934   0.15716   
H  4.67946    5.32016    2.06632  -0.0549204  -0.0550903 -0.380229  
H  4.11884    3.70658    2.54319   0.317312    0.253605  -0.0235031 
H  5.69316    3.86151    1.76008   0.0315917   0.320985   0.0704363 
H  4.2443     1.93434   -1.20555  -0.40391     0.164215   0.061063  
H  2.73606    0.0187806 -1.35359  -0.189432    0.508985   0.291138  
H -0.0664195 -0.511815   1.07691  -0.304989    0.175996   0.605853  
H  1.0423    -1.33451   -1.59447   0.23435    -0.0866129  0.00475533
H -1.72581   -1.79159    0.987234  0.0220347   0.443312   0.194398  
H -3.15768   -3.74167    1.01961   0.226283    0.0323193 -0.0985264 
H -0.977561  -5.47804   -2.20414   0.0301783   0.324553   0.180034  
H  0.418792  -3.42308   -2.35589  -0.0586409  -0.0159364  0.380607  
H  0.4695     1.60245    1.94428  -0.453187   -0.108843   0.254484  
H  1.96824    3.56984    2.01444  -0.0460602  -0.141111   0.286166  
36
Energy=-232.403073516 Properties=species:S:1:pos:R:3:forces:R:3
C  1.59017  -2.90456   -5.07644   0.639054     0.257134  -0.460493 
N  1.65077  -1.54358   -4.58423  -0.0277479   -0.245111  -0.0091087
C  1.59828  -0.41354   -5.46974  -0.181563    -0.981125  -1.53301  
C  1.59854  -1.3034    -3.25485   0.0662942    0.292674   2.19102  
C  2.57352  -1.79981   -2.35498  -0.0497932   -0.163687  -1.34001  
C  2.5321   -1.51929   -1.02379   0.470433     0.301395   1.49514  
C  1.52477  -0.720233  -0.50437  -2.18171      3.03925   -0.987222 
C  1.30171  -0.0507083  0.780471  1.2903      -1.46223    1.83342  
C  0.891695  1.1008     1.33034   0.618429     0.132918  -2.39359  
C  0.822691  1.50206    2.70951   0.224709    -0.587284   1.37823  
C  1.95      1.68301    3.53034  -0.351146    -0.462044  -0.401072 
C  1.81868   1.85887    4.87774   0.150119     0.409756   0.773097 
C  0.558633  1.9202     5.46318  -0.410078    -0.10328   -0.458121 
N  0.439991  2.1013     6.87271   0.451786    -0.152234   0.105803 
O  1.36014   1.65687    7.53502  -0.181969     0.161128   0.239506 
O -0.527719  2.68468    7.31037  -0.0443115   -0.118029  -0.0259777
C -0.580311  1.79782    4.67424   0.0371476    0.407521  -0.317764 
C -0.426931  1.6365     3.29698  -0.898189     0.189657   0.640717 
C  0.525319 -0.206419  -1.36873   1.06152     -0.858315  -1.75974  
C  0.593383 -0.473473  -2.72813  -0.200416    -0.537243   0.449628 
H  1.57365  -3.62719   -4.25773  -0.310708     0.374815   0.0750042
H  2.53991  -3.09697   -5.59067  -0.155554    -0.212898  -0.47671  
H  0.731502 -3.10328   -5.76471   0.538251     0.333218   0.480315 
H  1.68357   0.599501  -5.06749  -0.101114    -0.672529   0.471175 
H  2.43817  -0.570893  -6.16571  -0.0652183    0.353396  -0.14704  
H  0.676865 -0.516225  -6.06285  -0.0111693    0.49572   -0.138685 
H  3.43717  -2.32768   -2.76796  -0.445391    -0.0466757  0.165817 
H  3.36287  -1.83335   -0.377111 -0.442519     0.0614994 -0.221192 
H  1.55072  -0.818839   1.47606   0.298551    -0.401818   1.47684  
H  0.670432  1.95026    0.701737 -0.256053     0.116925  -0.560704 
H  2.94038   1.63738    3.13858   0.343004    -0.0811468 -0.443884 
H  2.68652   2.0071     5.51618  -0.145164    -0.0995617 -0.15994  
H -1.55711   1.86714    5.15216   0.266056    -0.0348562 -0.256863 
H -1.32946   1.6307     2.68478   0.316027    -0.260902   0.102167 
H -0.258279  0.408333  -0.996341 -0.311385     0.235686   0.235975 
H -0.196792 -0.178368  -3.39921  -0.000489632  0.318274  -0.0227254
36
Energy=-232.788140212 Properties=species:S:1:pos:R:3:forces:R:3
C  6.95497   -0.906096   0.50153   -0.0869268  0.141933   0.205666 
N  6.04937   -0.134911  -0.32456    1.47559    0.383926   0.791293 
C  6.57171    0.708718  -1.36204   -0.111915  -0.986787  -1.15471  
C  4.71289   -0.256362  -0.160994  -2.12583    0.146435   0.500534 
C  4.07045    0.0226634  1.07034    1.47788    0.113719  -0.216412 
C  2.71975   -0.0657442  1.21261   -0.89794    0.485358   0.357322 
C  1.92151   -0.427787   0.138025   0.815528   0.907163  -1.23586  
C  0.486954  -0.320686   0.0818198 -1.79238   -0.201257   0.786618 
C -0.405502   0.672109   0.201465   1.57013    1.00193   -0.998803 
C -1.84961    0.616163   0.0649966 -0.495131  -1.07563    0.385236 
C -2.76415    1.23542   -0.80533    0.986805   0.230257   0.448242 
C -4.11045    1.10065   -0.623775  -0.599374  -0.111869  -0.198467 
C -4.60934    0.297898   0.396487   0.346103   0.374638  -0.152388 
N -6.02304    0.18531    0.54889    0.170801  -0.359353   0.650848 
O -6.38583   -0.756151   1.23072   -0.482292   0.0436539 -0.0789891
O -6.74965    1.01461    0.0462671  0.075077  -0.109932  -0.102116 
C -3.73348   -0.372091   1.24418    0.136967  -0.277949  -0.123781 
C -2.36119   -0.236605   1.03238   -1.39034   -0.805533   0.782597 
C  2.52357   -0.720837  -1.11164    0.859653   0.359595   1.15265  
C  3.89788   -0.598811  -1.25417   -0.175919  -0.499424   0.550402 
H  7.80745   -1.24531   -0.0908984  0.115358   0.304053  -0.044555 
H  6.44744   -1.83072    0.803079  -0.0343835  0.320538   0.231793 
H  7.32407   -0.356852   1.40297   -0.199629  -0.329933  -0.539337 
H  7.37272    1.40354   -1.09571   -0.26017   -0.113094   0.437221 
H  6.97495   -0.0019123 -2.10161    0.364552   0.432367  -0.428484 
H  5.74746    1.24304   -1.85847    0.321893  -0.0280731  0.377927 
H  4.67341    0.425274   1.88854   -0.124003  -0.412981  -0.20626  
H  2.25058    0.260649   2.15088    0.168657  -0.299722  -0.427396 
H  0.0667363 -1.29553   -0.0128945 -0.59018   -0.796525  -0.535869 
H -0.0675171  1.68577    0.356194   0.381582   0.268691  -0.119645 
H -2.43997    1.86864   -1.59928    0.425185   0.244586  -0.335743 
H -4.82217    1.57085   -1.29837    0.204046  -0.0309854  0.146478 
H -4.14698   -1.00977    2.02502    0.209868   0.184611  -0.219559 
H -1.69237   -0.837409   1.64971   -0.173708   0.398407  -0.102874 
H  1.93476   -1.00122   -1.95147   -0.418602  -0.112423  -0.347577 
H  4.39821   -0.901769  -2.15954   -0.146949   0.20961   -0.236006 
36
Energy=-232.783320239 Properties=species:S:1:pos:R:3:forces:R:3
C  5.87142   1.18396    3.19575  -0.190057   0.154617   0.529709 
N  5.1695    1.87804    2.13623   1.63556    0.422112   0.720838 
C  5.83633   2.95952    1.47048  -0.605578   0.556023  -0.188883 
C  3.98279   1.41966    1.67878  -1.75905   -0.625675  -0.520912 
C  2.84578   1.29125    2.51394   1.13839    0.616731   0.304032 
C  1.64561   0.865273   2.03374  -1.59015    0.0881347 -0.172212 
C  1.49713   0.549071   0.691744  1.8119    -1.04356   -3.00812  
C  0.420483  0.0610486 -0.164309 -1.83939    0.158564   2.06072  
C  0.198501 -0.932005  -1.03666   1.3214     0.598216  -0.170104 
C -1.07548  -1.31071   -1.57066  -0.524823   0.494692  -0.251942 
C -2.22624  -0.504979  -1.50819   0.197169  -0.316877   0.324206 
C -3.43266  -0.965223  -1.95133  -0.651766   0.0611376 -0.220115 
C -3.53945  -2.22569   -2.5293    0.29625    0.104088   0.520114 
N -4.82081  -2.66895   -2.97201   0.152349  -0.568451  -0.408109 
O -4.84163  -3.13147   -4.09829  -0.28404   -0.0704148  0.063651 
O -5.76793  -2.60014   -2.21931   0.0840679  0.247383  -0.0823279
C -2.41142  -3.02957   -2.6555    0.200069   0.214406  -0.23377  
C -1.18395  -2.53547   -2.21329  -0.381917  -1.00869   -0.575584 
C  2.61078   0.658404  -0.178819  1.1995     0.720659   1.70734  
C  3.82154   1.12192    0.314267 -0.15256   -0.398215   0.186926 
H  6.12669   0.163349   2.90258   0.300422  -0.0303904 -0.233045 
H  5.17445   1.06053    4.03387   0.268743   0.174581   0.191757 
H  6.79488   1.7145     3.53671  -0.918378  -0.303535  -0.420736 
H  6.702     2.70769    0.851993  0.0914108 -0.205994   0.16206  
H  5.08741   3.44081    0.820833  0.31602   -0.0765835  0.0884075
H  6.11169   3.70245    2.23439   0.228712  -0.121619  -0.225446 
H  2.91713   1.65176    3.54353   0.0357851 -0.376004  -0.291344 
H  0.76321   0.880483   2.68807   0.40083   -0.230174  -0.262457 
H -0.455104  0.558132   0.185154 -1.24204    0.224655   0.120623 
H  1.03133  -1.45426   -1.48313   0.206561  -0.337996   0.267233 
H -2.20619   0.465853  -1.06832   0.233302   0.421211   0.162668 
H -4.32419  -0.343618  -1.91266   0.203171  -0.0966994  0.0861028
H -2.5156   -4.00593   -3.12796   0.166268   0.306543   0.152674 
H -0.297395 -3.14253   -2.40007  -0.236782   0.152283   0.274819 
H  2.5243    0.421853  -1.21187  -0.0728651 -0.145373  -0.410471 
H  4.71065   1.12971   -0.295025 -0.0384822  0.24021   -0.248304 
36
Energy=-232.402659651 Properties=species:S:1:pos:R:3:forces:R:3
C -0.29407    5.6435    0.882759  -0.125737   0.0342232  -0.00263673
N  0.90161    4.84345   0.715927  -0.327766   1.48962     0.218661  
C  2.18471    5.41128   1.01461    0.374998   0.0358962  -0.789438  
C  0.795067   3.53049   0.411894  -0.133959  -1.89226    -0.638131  
C  0.135      3.07272  -0.754953   0.191334   1.28946     0.380537  
C  0.067511   1.75053  -1.07072   -0.0569551 -1.34911    -0.878202  
C  0.65964    0.80074  -0.252012   3.01694   -0.683889    2.69042   
C  0.959514  -0.632437 -0.353015  -1.93984   -0.790195   -1.91601   
C  1.81168   -1.58278   0.0557668  0.877623   2.27051     0.200468  
C  1.84534   -2.98905  -0.241075  -0.777139  -1.06456    -0.762804  
C  2.06126   -3.5118   -1.5285    -0.424475   0.466677    0.418565  
C  1.8801    -4.83966  -1.78853    0.406117  -0.923721   -0.220588  
C  1.53167   -5.71864  -0.768613  -0.327374   0.687432    0.284112  
N  1.333     -7.09708  -1.07565    0.335216  -0.510711    0.0503166 
O  2.30169   -7.67775  -1.53099   -0.331411  -0.00116821 -0.106081  
O  0.255879  -7.59905  -0.83863    0.118146   0.0684466   0.0288522 
C  1.36121   -5.24519   0.528067   0.219187   0.0587625  -0.053218  
C  1.56795   -3.88834   0.778293  -0.101042  -0.786585    0.616636  
C  1.32637    1.21464   0.928752  -0.35967    2.29382    -0.488387  
C  1.41529    2.56655   1.22596   -0.591237  -0.277066    0.106744  
H -0.0726789  6.52005   1.49546    0.153101   0.0514953  -0.283315  
H -1.01395    5.0691    1.47883   -0.162298  -0.0083299  -0.340915  
H -0.7629     5.97082  -0.0782614  0.341543  -0.246055    0.595174  
H  2.49421    5.43654   2.0629    -0.271555   0.0547133   0.128733  
H  2.92971    4.81978   0.458124  -0.0689021  0.173009    0.258274  
H  2.20303    6.42356   0.583018   0.106268  -0.125701    0.334229  
H -0.228923   3.81658  -1.46863   -0.103156  -0.272902    0.390742  
H -0.359307   1.44433  -2.03564    0.0806268  0.0790323   0.481332  
H  0.135909  -0.983872 -0.930974  -0.643713  -1.21037    -0.822826  
H  2.7029    -1.31019   0.600837   0.1732     0.368005    0.441475  
H  2.32133   -2.8848   -2.35048    0.0719585  0.527089   -0.206442  
H  2.05323   -5.25069  -2.78039   -0.0653718  0.164129    0.159816  
H  1.10603   -5.95508   1.31437    0.0718082  0.350161   -0.151972  
H  1.51622   -3.55142   1.81424   -0.174391   0.0457458  -0.362163  
H  1.78838    0.507036  1.57409    0.126566  -0.31083     0.240243  
H  1.83192    2.91085   2.15853    0.321358  -0.0547762  -0.00219221
36
Energy=-232.786467919 Properties=species:S:1:pos:R:3:forces:R:3
C -0.617571  -4.68659  -2.96703     -0.213238  -0.39067    0.00839706
N -0.681067  -4.17247  -1.61401     -0.387595  -0.540065  -0.95292   
C -1.25703   -4.9618   -0.563869    -0.462928   0.513457   0.180465  
C -0.0596207 -3.00589  -1.3302       0.842585   1.91718    0.54214   
C -0.388572  -1.79231  -1.98273     -0.654555  -1.3593    -0.267044  
C  0.216822  -0.61641  -1.66146     -0.0174706  1.17981    0.312236  
C  1.18036   -0.570542 -0.665221    -0.666534  -1.4108     1.80733   
C  1.72165    0.605077 -0.0207834    0.612117   1.96402   -0.384223  
C  1.31079    1.52611   0.862006    -1.49015   -1.16495   -1.02834   
C  1.9456     2.75696   1.23877      1.11811    0.711027  -0.0618998 
C  2.42477    3.69804   0.310274     0.107112  -0.701826   0.229322  
C  3.17169    4.76726   0.713436     0.325352   0.891987   0.103455  
C  3.42835    4.98154   2.06341     -0.44968   -0.539144   0.220773  
N  4.2083     6.10551   2.46605      0.510131   0.194788  -0.251669  
O  5.29085    6.20716   1.91776     -0.125969   0.241682   0.13316   
O  3.75731    6.87483   3.28647      0.0534862 -0.227719   0.0236496 
C  2.92553    4.09979   3.01435     -0.458954   0.114202  -0.0907421 
C  2.14948    3.02282   2.58507      0.22182    0.383614   0.991553  
C  1.54379   -1.76291   0.0102044   -1.12906   -0.205251  -1.09209   
C  0.899671  -2.9505   -0.303927     0.381389   0.298898  -0.608503  
H -1.61243   -5.00141  -3.28936     -0.215189   0.203601  -0.193727  
H -0.0340204 -5.61507  -2.93784      0.304163   0.0672957 -0.263552  
H -0.187194  -3.9839   -3.72301     -0.335693  -0.465768   1.00105   
H -0.695811  -5.83934  -0.231786     0.113501  -0.0882219 -0.281076  
H -1.37992   -4.29312   0.303498     0.0668842 -0.281301  -0.197342  
H -2.27018   -5.2504   -0.882601     0.210876  -0.253915   0.103265  
H -1.22899   -1.79249  -2.68186      0.460434  -0.087723   0.0254737 
H -0.139986   0.318869 -2.11417      0.297666  -0.422424   0.157953  
H  2.68561    0.780958 -0.43998      1.09165    0.387172  -0.1124    
H  0.324445   1.4559    1.29546     -0.265877  -0.417381   0.192155  
H  2.26615    3.58106  -0.737371    -0.22238   -0.291409  -0.424159  
H  3.53818    5.50235   0.000660092 -0.0485172 -0.21949    0.0804256 
H  3.12402    4.29772   4.06733     -0.156558  -0.174181  -0.307135  
H  1.69123    2.39339   3.34875      0.275027  -0.022998  -0.309925  
H  2.27981   -1.75567   0.777569     0.363997   0.149878   0.382935  
H  1.21355   -3.8898    0.121522    -0.0559412  0.0459319  0.331008  
36
Energy=-232.828386802 Properties=species:S:1:pos:R:3:forces:R:3
C  7.05366  -0.0401882 -0.011174   0.246711   0.533687   0.36972   
N  5.97285   0.586036  -0.744455   1.53859   -0.412155  -0.22965   
C  6.29244   1.39659   -1.8838    -0.658738   0.540289   0.00985386
C  4.68896   0.271393  -0.461102  -2.00235   -0.356119   0.43304   
C  4.115     0.500189   0.81365    1.47647    0.351591  -0.350896  
C  2.81026   0.215177   1.07613   -0.916577   0.408223   0.421012  
C  1.99126  -0.306273   0.0860237  0.440542   0.979053  -1.33373   
C  0.557557 -0.418826   0.152716  -1.45562   -0.541882   0.829317  
C -0.463934  0.432245   0.322037   0.443901   2.14372   -0.404621  
C -1.90515   0.235183   0.352358   0.384675  -1.54557    0.19481   
C -2.99194   1.1212     0.246517   0.992641   0.0648243  0.240137  
C -4.26261   0.714213   0.535329  -0.63386   -0.0478015 -0.246732  
C -4.51908  -0.606647   0.887151   0.418374  -0.217153   0.227379  
N -5.85177  -1.0094     1.19593    0.0233378  0.405711  -0.253575  
O -6.70904  -0.160431   1.03095   -0.31751   -0.268185   0.173238  
O -6.04601  -2.14592    1.56864   -0.0898197 -0.0399595  0.0633256 
C -3.47515  -1.52358    0.950672   0.379821  -0.134911  -0.324439  
C -2.18599  -1.09375    0.634894  -1.53826   -1.49032    0.397253  
C  2.5261   -0.555747  -1.20306    0.891614   0.505231   1.02166   
C  3.8489   -0.233983  -1.46879   -0.160025  -0.506322   0.581807  
H  6.68582  -0.817672   0.661854  -0.154087  -0.0838375 -0.370347  
H  7.46965   0.724117   0.656846   0.557252  -0.0410743 -0.0749145 
H  7.85845  -0.462892  -0.662432  -0.719708   0.395029   0.321944  
H  6.84539   0.916087  -2.6954     0.138818  -0.181574   0.216295  
H  5.33452   1.75412   -2.29504    0.35096   -0.0633346  0.00850756
H  6.83088   2.28696   -1.52514    0.178395  -0.158735  -0.24378   
H  4.71434   1.02189    1.56445   -0.0744763 -0.438507  -0.176591  
H  2.37549   0.504971   2.04257    0.182088  -0.293594  -0.440569  
H  0.285756 -1.44892    0.122711  -0.223834  -0.864027  -0.512402  
H -0.274134  1.49077    0.417911   0.619852   0.368959  -0.101615  
H -2.85474   2.14661   -0.0106156  0.332554   0.478535  -0.144852  
H -5.10777   1.39298    0.447619   0.250856  -0.0873309  0.0673377 
H -3.70233  -2.55705    1.2108     0.145407   0.30346   -0.0853978 
H -1.39569  -1.84467    0.604456  -0.428269   0.31871    0.256463  
H  1.92013  -0.955468  -1.98      -0.423181  -0.1918    -0.311635  
H  4.31347  -0.4946    -2.40584   -0.196547   0.167179  -0.227351  
36
Energy=-232.731314982 Properties=species:S:1:pos:R:3:forces:R:3
C -1.05209    0.874112  5.19086   0.43704     0.280546   0.391125  
N -0.219167  -0.193775  4.67781   0.0104278   0.0265232  0.984562  
C  0.0659302 -1.36376   5.46164  -1.48937     0.15551    1.13815   
C  0.209684  -0.174923  3.39586   0.824403    0.272346  -2.04313   
C  1.02309    0.865241  2.88283  -0.270337   -0.194434   1.3763    
C  1.48095    0.853984  1.60115   0.689679    0.320095  -0.773957  
C  1.16728   -0.196023  0.751389 -1.86277    -1.05207    0.488823  
C  1.49714   -0.307771 -0.633122  1.15903     0.908749  -1.61359   
C  1.36512    0.59084  -1.61877   0.404367    1.29215    1.57305   
C  2.02915    0.600097 -2.90776  -0.0678431  -1.15394   -0.833162  
C  3.05119    1.3931   -3.45905  -0.843223    0.0720133  0.725826  
C  3.42444    1.25255  -4.76464   0.482034   -0.101464  -0.528594  
C  2.8389     0.278599 -5.56638  -0.524882   -0.165099   0.276116  
N  3.23535    0.152922 -6.93043   0.332255    0.28429    0.15287   
O  4.03212    0.985322 -7.3243   -0.0584146  -0.199535  -0.401672  
O  2.78625   -0.760981 -7.58726  -0.00584001  0.0486302 -0.0805648 
C  1.86149   -0.559063 -5.0395    0.0488861  -0.234577   0.271367  
C  1.5056    -0.41251  -3.69851  -0.0504466  -0.908553  -1.5228    
C  0.351412  -1.2556    1.22223   0.544218    0.931134   1.30588   
C -0.0852957 -1.24957   2.53873  -0.0742801   0.474077  -0.343406  
H -1.76042    1.22814   4.43874  -0.146816   -0.369213  -0.035946  
H -0.40012    1.73622   5.3784   -0.149041    0.163371   0.457117  
H -1.60603    0.599283  6.1226    0.585939    0.0709027 -0.843466  
H  1.04149   -1.85044   5.37949  -0.160536    0.498457  -0.522855  
H -0.0496226 -1.01522   6.50074   0.203434   -0.408694  -0.0538532 
H -0.742575  -2.08883   5.28299   0.292288   -0.44739    0.186289  
H  1.37674    1.63414   3.57479  -0.340374   -0.14227   -0.277923  
H  2.19455    1.62227   1.27325  -0.494104   -0.284269   0.00821457
H  2.07322   -1.16903  -0.882569  0.406157   -0.735607  -0.14027   
H  0.753073   1.4679   -1.47095   0.0136343   0.335583   0.366929  
H  3.52966    2.16065  -2.89482   0.0862984   0.29778    0.494637  
H  4.21953    1.85767  -5.19404  -0.212822   -0.0682387  0.145996  
H  1.42973   -1.3267   -5.68111   0.0847      0.215597   0.260443  
H  0.802917  -1.1339   -3.27993   0.0898972   0.404116  -0.113198  
H  0.0956133 -2.07243   0.591377 -0.110766   -0.309569  -0.417142  
H -0.780777  -1.98778   2.90364   0.167186   -0.276942  -0.0581675 
36
Energy=-233.257610659 Properties=species:S:1:pos:R:3:forces:R:3
C  2.84834   -0.371193  -5.52694   0.734116   0.149812  -0.0187665 
N  2.30713    0.685594  -4.6973    1.06215   -0.624181  -1.63029   
C  2.07642    1.9736    -5.28572  -1.33323    0.298916   0.307617  
C  1.91621    0.420683  -3.43054  -0.533044  -0.113799   1.87367   
C  2.8132    -0.0568304 -2.44355   0.505697   0.323613  -1.20793   
C  2.41695   -0.283277  -1.1613    0.560676   0.124911   0.612798  
C  1.10691   -0.0406257 -0.776701 -0.66516    0.518879  -0.522079  
C  0.672193  -0.146268   0.574266 -0.255957  -0.162942   0.669023  
C  1.3808    -0.184736   1.71129   0.0929562  0.272827  -0.717637  
C  0.795694  -0.29055    3.01822  -0.266632  -0.415723   0.352222  
C -0.444878   0.21387    3.44704   0.507307   0.0812934 -0.379146  
C -0.859433   0.0586886  4.73844  -0.426297  -0.0533914  0.534165  
C -0.0861879 -0.654408   5.64828   0.183415   0.4315    -0.370185  
N -0.554942  -0.786103   6.98891   0.451579  -0.49687    0.238891  
O -0.480074  -1.91115    7.44883  -0.0936299  0.114855   0.27107   
O -0.946964   0.194799   7.58262  -0.174723  -0.0616609 -0.190372  
C  1.12231   -1.21263    5.24515  -0.0975195 -0.279389  -0.224735  
C  1.52118   -1.05895    3.91711   0.447025  -0.446608   1.3625    
C  0.174429   0.432998  -1.73388   1.33506   -0.218153  -0.485507  
C  0.595397   0.688948  -3.03049   0.0731771 -0.571487   0.39474   
H  2.79065   -1.34213   -5.03025  -0.381466   0.161461   0.00755074
H  3.92388   -0.178919  -5.62545   0.109498  -0.0907111 -0.557314  
H  2.37486   -0.442189  -6.53753   0.224539   0.208547   0.822117  
H  2.52547    2.15421   -6.26606   0.172841  -0.428429   0.403919  
H  0.982371   2.04271   -5.39902   0.017127   0.562921  -0.377109  
H  2.36819    2.76343   -4.57693   0.135247  -0.163273  -0.273092  
H  3.87239   -0.135902  -2.70232  -0.398922  -0.228687  -0.0505066 
H  3.16427   -0.551054  -0.401827 -0.435318  -0.0465903 -0.439266  
H -0.383496  -0.223866   0.698238 -0.766549   0.127051  -0.0127521 
H  2.45972   -0.166645   1.67558   0.0690362 -0.0246938  0.0662016 
H -1.07554    0.775426   2.7964   -0.124767   0.22649   -0.498562  
H -1.82127    0.439854   5.07354   0.225101   0.0284021 -0.118523  
H  1.70256   -1.78248    5.97035  -0.120487   0.13254   -0.320359  
H  2.42621   -1.57687    3.59763  -0.191379   0.353269   0.0727113 
H -0.83606    0.626713  -1.46554  -0.490276   0.0286271  0.246501  
H -0.103341   0.959977  -3.80517  -0.151191   0.280672   0.158433  
36
Energy=-232.921412922 Properties=species:S:1:pos:R:3:forces:R:3
C  6.15359   2.84358   0.603661   0.267411    0.438137    0.319828  
N  4.79919   3.15289   1.01505    0.582307    0.0910742  -0.641219  
C  4.45635   4.39145   1.65513    1.17577     0.15533     0.71307   
C  3.80083   2.32126   0.641792  -1.64701    -1.33776    -0.354039  
C  3.7709    0.955322  1.01609    0.952585    0.78276     0.509636  
C  2.74106   0.136766  0.667034  -0.206337   -0.596483    0.453845  
C  1.67165   0.626044 -0.0677951 -0.0707639   1.04011    -0.199214  
C  0.541042 -0.169439 -0.395127  -1.07415    -1.23001    -0.253962  
C  0.256028 -1.42741  -0.030827   1.73209    -0.131541    0.189763  
C -0.83513  -2.29761  -0.386171  -1.33913     0.00227358 -0.838374  
C -0.933145 -2.99124  -1.60544    0.191505    0.651912    0.422184  
C -2.09347  -3.61012  -1.97187   -0.605527   -0.678862   -0.226882  
C -3.1913   -3.61673  -1.11808    0.530784    0.675267    0.0361373 
N -4.38781  -4.26543  -1.54447   -0.629706   -0.316265    0.437696  
O -4.69748  -5.25113  -0.899991  -0.126795    0.144575   -0.249784  
O -5.02347  -3.79304  -2.4616     0.266474   -0.147247    0.0227509 
C -3.11283  -2.98548   0.118833   0.189705   -0.423916    0.0669493 
C -1.91328  -2.37361   0.483651  -0.900467   -0.200697    0.468787  
C  1.66335   1.98614  -0.467935   1.09902    -0.425669    0.886353  
C  2.70299   2.81913  -0.0816908  0.0157455  -0.680415   -0.369217  
H  6.72488   2.46071   1.45207    0.136296   -0.375971    0.0595875 
H  6.63781   3.7965    0.356793   0.0367438  -0.167045   -0.358572  
H  6.24149   2.13227  -0.254719  -0.438029    0.651697    0.755888  
H  3.56865   4.93511   1.32083    0.228486   -0.36199    -0.302008  
H  4.32137   4.15075   2.7221    -0.161432    0.319169    0.0430998 
H  5.34837   5.03278   1.58937   -0.424585    0.153565   -0.00757878
H  4.54449   0.588413  1.69582   -0.0698469   0.106055   -0.447415  
H  2.70234  -0.886388  1.06536    0.117513    0.498561   -0.348723  
H -0.195347  0.300926 -1.00534   -0.46799     0.452001   -0.4001    
H  0.970752 -1.99812   0.542882   0.40155     0.13538     0.395547  
H -0.127306 -3.01306  -2.30298    0.521815    0.168332   -0.15411   
H -2.17245  -4.15458  -2.90998    0.0889096   0.201276    0.127985  
H -3.9793   -3.01909   0.778702   0.363287    0.0857367  -0.103194  
H -1.84172  -1.96098   1.49063    0.00719457  0.13081    -0.415626  
H  0.855964  2.38661  -1.03218   -0.444987    0.0766193  -0.313229  
H  2.77647   3.83153  -0.444261  -0.298423    0.113224    0.0741397 
36
Energy=-232.718617139 Properties=species:S:1:pos:R:3:forces:R:3
C -0.531946   1.9687   -5.32174   0.986293   0.371402  -1.55066   
N -0.772996   2.60839  -4.09655  -0.44471    0.759838   0.64525   
C -0.545714   4.03249  -3.99323  -1.00723    0.188249  -0.798209  
C -1.08939    1.89419  -2.97369  -0.0559528 -1.10491    0.920196  
C -0.182917   1.83737  -1.8825   -1.01533    1.5182    -0.0514101 
C -0.469442   1.17704  -0.714314 -0.851734   0.0125407  0.829093  
C -1.625      0.37231  -0.635378 -0.284142   0.677489  -1.38166   
C -1.98232   -0.43972   0.47595   0.13786    0.132716   0.199343  
C -1.05577   -0.926719  1.31155   0.514428   0.870552  -0.755172  
C -1.24533   -1.616     2.51457  -0.472326  -0.253956   1.32697   
C -2.47677   -1.63977   3.20337  -0.219077   0.921284  -1.54866   
C -2.57257   -2.31984   4.36184   0.0322097 -0.693912   1.37893   
C -1.44823   -2.90782   4.97659  -0.978622  -0.503719   0.225498  
N -1.65335   -3.69286   6.20611   1.05559    0.0784605 -1.22973   
O -2.72224   -3.64698   6.75083  -0.6667     0.233283   0.270934  
O -0.723779  -4.39545   6.55813  -0.0154199  0.201343   0.0283699 
C -0.248304  -2.9012    4.30943   1.09577   -0.185376  -0.208944  
C -0.148311  -2.22737   3.1049   -0.172591  -0.616479   0.273865  
C -2.50415    0.419418 -1.74546   0.412985  -0.93376    1.05803   
C -2.27716    1.1331   -2.86387   0.938327   0.33723   -2.04286   
H -0.472946   0.916827 -5.20223  -0.726676  -1.06469    0.0708949 
H  0.499414   2.21419  -5.48956   1.2028     0.243527  -0.861632  
H -1.03123    2.25613  -6.29299  -0.392311  -0.0966806  1.26929   
H  0.212882   4.44973  -4.69505  -0.330178  -0.585711   0.553028  
H -1.54213    4.44237  -4.28247   0.593416   0.590269   0.119889  
H -0.348687   4.32224  -2.96866   0.162558   0.0382418 -0.00153404
H  0.551944   2.62735  -1.88995   0.582022  -0.358026   0.0310518 
H  0.0102943  1.41434   0.24514   0.375384  -0.379237  -0.759173  
H -3.02381   -0.657189  0.594884 -0.333049  -0.168998   0.0245165 
H -0.0234392 -0.689678  1.08614   0.0771268 -0.127954  -0.126345  
H -3.29589   -1.0681    2.71407   0.39721   -0.790315   0.724612  
H -3.49206   -2.51049   4.87518  -0.513897   0.34519    0.137744  
H  0.623283  -3.44551   4.67904  -0.356034   0.262814   0.124642  
H  0.741117  -2.26493   2.51801   0.603832  -0.0166263  0.0211668 
H -3.34796   -0.225925 -1.75716  -0.696475  -0.341017   0.319825  
H -2.92802    0.998052 -3.75264   0.36465    0.438732   0.762851  
36
Energy=-231.841008421 Properties=species:S:1:pos:R:3:forces:R:3
C -6.34467   2.50672    -1.3644   -0.916751  -1.41365   -1.73015   
N -5.08455   2.82538    -0.82834  -0.284995   2.69714    0.58812   
C -4.83695   4.2434     -0.690522  0.361704   0.112201   1.38531   
C -4.08827   1.92039    -0.584621  0.535611  -1.20218   -0.297429  
C -2.90082   1.93628    -1.36266  -0.146731   1.20656    1.32929   
C -1.85062   1.08438    -1.13      0.971088  -0.457603   1.23778   
C -2.00115   0.0309172  -0.204423 -1.69549    0.717098   0.633161  
C -1.06024  -0.957994    0.23466   1.35389   -0.0197557 -1.22704   
C  0.250338 -0.715945    0.10168  -0.72623    2.16771    0.407258  
C  1.40453  -1.41399     0.508129  1.24899   -1.71978    0.00737956
C  2.42729  -1.01761     1.396    -1.66241    1.71202   -0.56629   
C  3.43445  -1.86989     1.66612   1.27779   -1.17083    0.0384949 
C  3.56927  -3.10195     0.994095 -0.128348  -0.387116   1.0919    
N  4.62839  -4.0328      1.42328   0.147646   1.56398   -0.607604  
O  4.51617  -5.20891     1.20988  -0.438069  -0.462278  -0.102666  
O  5.61474  -3.50471     1.90273  -0.113027  -0.117892   0.237155  
C  2.57382  -3.50273     0.137706 -0.444352  -0.728305  -0.677143  
C  1.52118  -2.64358    -0.124483  0.371235  -0.702135   0.638897  
C -3.2047    0.0143848   0.542988  0.738973  -0.971775  -0.845817  
C -4.20812   0.897642    0.385812 -1.95318    0.92221   -1.06478   
H -6.72437   1.66895    -0.836967 -1.14221   -0.610942   0.951355  
H -6.05265   2.0505     -2.29107  -0.434959  -0.501476  -1.60806   
H -7.16465   3.22028    -1.67045   1.40788   -0.151559   1.21452   
H -5.65991   4.9248     -1.00761   0.650421  -0.927055  -0.00480786
H -4.71628   4.34275     0.41405   0.0835089  0.801882  -0.404857  
H -3.89502   4.5061     -1.15557   0.0853316  0.439082  -0.192728  
H -2.73524   2.86912    -1.87892   0.0840445 -0.265427  -0.661234  
H -0.818704  1.30204    -1.43787  -0.759015  -0.207428  -0.635711  
H -1.43337  -1.92058     0.518113 -0.105939  -0.153452   0.471021  
H  0.531469  0.27517    -0.232022 -0.195133   0.389697  -0.0168932 
H  2.31308   0.00809784  1.81082   0.344611  -1.0078     0.0623945 
H  4.16962  -1.71294     2.42785   0.302583   0.501028   0.206848  
H  2.56395  -4.49657    -0.314785  0.274954   0.332188   0.115127  
H  0.689936 -2.94674    -0.719516 -0.133626  -0.302886  -0.475551  
H -3.38878  -0.801709    1.19776   0.184035  -0.498088   0.628214  
H -5.18209   0.730031    0.890832  0.856157   0.416614  -0.125461  
36
Energy=-231.860312315 Properties=species:S:1:pos:R:3:forces:R:3
C -6.54532   1.79904   -1.60519   -0.614213   0.434472   -1.8174   
N -5.53259   2.10411   -0.681543   0.19489    1.0292      2.34467  
C -5.7061    3.28038    0.141541  -1.35705   -0.22603    -0.0712295
C -4.34574   1.42805   -0.608608   1.0529    -1.02519    -0.71745  
C -3.13192   2.07233   -0.965227  -0.805443   0.355685    1.60899  
C -1.90916   1.45791   -0.864723   1.11647   -1.02653     1.20596  
C -1.84479   0.0811734 -0.565389  -2.12036    0.0783953   0.43657  
C -0.739099 -0.818411  -0.353818   1.85292    1.1298     -0.376504 
C  0.355911 -0.388151   0.286273  -2.50692    0.841748    0.473674 
C  1.53409  -1.05806    0.658037   2.28903   -1.22351     0.233683 
C  1.79546  -1.7412     1.86489   -2.0917     1.20905    -0.238725 
C  2.97392  -2.3733     2.02419    1.84923   -0.761104   -0.0286134
C  4.00941  -2.27143    1.07279   -0.323375  -0.687377    0.020656 
N  5.24408  -3.05557    1.25261   -0.916917  -0.360611    0.617499 
O  6.28535  -2.47113    1.37737    0.325129   0.441439   -0.297806 
O  5.10744  -4.26087    1.35372   -0.128385   0.40142    -0.166553 
C  3.76163  -1.61977   -0.109962   0.48873    0.371017   -0.700657 
C  2.54281  -0.990433  -0.292547   0.0906959 -0.676449    0.0957422
C -3.06968  -0.551996  -0.23961    1.08136   -0.204722   -0.996934 
C -4.26759   0.0617072 -0.249281  -1.9608     0.903798   -1.01932  
H -6.46429   0.779221  -1.88376   -0.453816  -1.29997     0.183231 
H -6.17531   2.28304   -2.48891   -0.261331   0.714159   -1.5252   
H -7.62115   2.13806   -1.55154    1.25201   -0.428581    1.08702  
H -5.87215   4.22569   -0.424956   0.286976  -0.494449    0.203015 
H -6.65105   3.03353    0.680659   0.344833   0.731792    0.0935892
H -4.91815   3.3848     0.876896   0.143889   0.0541038  -0.148255 
H -3.19707   3.14931   -0.960491   0.188744   0.144923   -0.628857 
H -0.963885  2.00943   -0.768304  -0.498754  -0.0632968  -0.799263 
H -0.757952 -1.74887   -0.882992  -0.0945459 -0.467795    0.17394  
H  0.29474   0.585622   0.756088  -0.157599   0.324227   -0.0220322
H  0.975041 -1.69414    2.61448    0.861339  -0.4604     -0.456325 
H  3.2013   -3.02941    2.83854   -0.180532  -0.00533881  0.615229 
H  4.48179  -1.61497   -0.930878  -0.0687058  0.0571298   0.413865 
H  2.28134  -0.542767  -1.2243     0.185018   0.286217   -0.462383 
H -3.07552  -1.60211   -0.0788257  0.253402  -0.69491     0.370757 
H -5.1987   -0.532116  -0.138959   0.682889   0.59769     0.295428 
36
Energy=-231.885251376 Properties=species:S:1:pos:R:3:forces:R:3
C  1.36776    1.88238  -4.7977    0.0892644  -1.08638   -2.53249  
N  0.0765178  1.99138  -4.24304  -0.422745   -0.648174  -0.0517029
C -0.928478   2.78524  -4.91898  -0.622024   -0.263227   1.71925  
C -0.128581   1.48982  -2.98711  -0.0293519  -0.391048   2.0476   
C -0.298199   2.36803  -1.88456  -1.31974    -0.457638  -1.23786  
C -0.55501    1.92062  -0.613081 -1.09515    -1.34003    1.34676  
C -0.479461   0.540491 -0.332606 -0.0336866  -0.582506  -2.2707   
C -0.687121  -0.314088  0.82671  -0.412257    1.69492    1.36841  
C -1.89237   -0.485577  1.38515   0.354578    0.741911  -1.63782  
C -2.21675   -1.14227   2.57771  -0.047181   -1.63615    1.00227  
C -1.26715   -1.84982   3.34524   0.799459    0.792191  -1.47697  
C -1.6625    -2.47987   4.46794  -0.634242   -0.689652   1.3408   
C -3.02039   -2.5619    4.8383    0.989159    0.321484   0.818068 
N -3.34355   -3.19733   6.12763  -1.06971     0.0436395 -1.13634  
O -2.67613   -2.95231   7.09504   0.644462    0.137361   0.101216 
O -4.33456   -3.90412   6.12815   0.159282    0.110439  -0.0451826
C -3.9508    -1.86716   4.10576  -0.971652    0.149012  -0.124794 
C -3.54816   -1.19451   2.96542   0.135611    0.189662   0.549345 
C -0.28132   -0.319116 -1.44131   0.649569    0.323216   1.16554  
C -0.11502    0.102589 -2.70867   1.20366     1.02824   -1.98248  
H  1.97355    2.74818  -4.71051   0.966732    0.842072   1.0344   
H  1.06644    1.94563  -5.82597   0.529049   -0.240673  -1.57049  
H  1.97917    0.933655 -4.76158  -0.92497     0.877311   0.804373 
H -1.39127    2.38134  -5.84893   0.741616   -0.0333646  0.514522 
H -1.71264    2.80272  -4.1257   -0.00578425  0.319605  -0.88262  
H -0.567311   3.79688  -5.0556   -0.020128    0.332802  -0.391677 
H -0.574289   3.37124  -2.17003   0.494252    0.357442   0.320435 
H -1.04653    2.53475   0.153901  0.863044    0.1003    -0.269517 
H  0.216327  -0.585933  1.33269   0.321838   -0.37946    0.152707 
H -2.74663   -0.139946  0.8164   -0.0277053   0.258276  -0.0230519
H -0.231717  -1.83046   2.93942  -0.781572   -0.176973   0.860791 
H -0.995082  -2.91648   5.18158   0.54959    -0.312793  -0.0356834
H -4.99538   -1.79406   4.41568   0.345038   -0.271294  -0.0537667
H -4.22263   -0.579332  2.41443  -0.574118    0.0573723 -0.178741 
H -0.146455  -1.35805  -1.2651   -0.21274    -0.745081   0.293922 
H  0.192831  -0.613907 -3.49838  -0.631444    0.577196   0.461457 
36
Energy=-232.307791498 Properties=species:S:1:pos:R:3:forces:R:3
C  0.191098  5.44952   0.769574   0.25952     1.8932      0.687188  
N -0.951602  4.74044   1.17111   -1.80516    -0.802424   -0.438442  
C -1.89437   5.27038   2.13559    1.93444     0.368172    1.09576   
C -1.16732   3.47453   0.700041   0.132437   -1.78323    -0.909336  
C -1.08981   2.36132   1.57776   -1.53993     1.09832     0.00533499
C -1.34457   1.07629   1.16962   -0.87908    -0.709772   -0.699772  
C -1.52085   0.804274 -0.202998   0.148295    1.91795     0.338195  
C -1.65264  -0.496993 -0.762364   0.166963   -1.11162    -0.0473966 
C -0.981009 -1.55585  -0.291602   0.681525    2.14101     0.666438  
C -1.00039  -2.91881  -0.634831  -1.25694    -1.74449    -1.49972   
C -0.679951 -3.43063  -1.9103     0.237276    2.12631     0.252354  
C -0.864205 -4.74083  -2.1616    -0.391683   -1.73352    -0.165773  
C -1.48547  -5.59852  -1.23092    0.740484   -0.325255   -0.629814  
N -1.58647  -7.03191  -1.55537    0.150989    0.729094    1.20972   
O -1.43902  -7.37756  -2.69561    0.00270965  0.020672   -0.659087  
O -1.7548   -7.78802  -0.616433  -0.139788    0.215545   -0.154715  
C -1.78993  -5.11401   0.0170851 -0.27847    -0.119669    0.999301  
C -1.57838  -3.77444   0.292274   0.652203   -0.51624     0.028404  
C -1.56723   1.92551  -1.06792    0.340267   -1.66167    -0.0288844 
C -1.40578   3.20038  -0.667471   1.22427     1.77679     0.713351  
H  1.02052   4.81763   0.577278   0.434732   -0.838727   -0.909771  
H  0.485523  5.89701   1.69973    0.674783    1.00822     0.805749  
H  0.15328   6.3253    0.0576921 -0.48607    -1.03875     0.055474  
H -2.41912   4.51343   2.76312    0.405083    0.425069   -0.869804  
H -1.16801   5.81131   2.78697   -0.988736    0.181989    0.445748  
H -2.58201   5.99843   1.72375   -0.310392   -0.0329265  -0.227116  
H -1.18349   2.62554   2.61967    0.570533   -0.257295    0.251431  
H -1.65558   0.276687  1.85584    0.830959    0.388268   -0.070356  
H -2.32534  -0.574861 -1.59155   -0.190151   -0.235275   -0.393262  
H -0.289454 -1.37224   0.521257  -0.0239366   0.261707    0.371398  
H -0.290993 -2.67767  -2.63068   -0.126401   -0.991095    0.393223  
H -0.519519 -5.2403   -3.04311    0.0177762   0.137792   -0.616019  
H -2.15778  -5.76116   0.816112  -0.0527916   0.0979626  -0.452877  
H -1.72641  -3.3768    1.27049   -0.384475   -0.00179271  0.480842  
H -1.6259    1.76084  -2.1158    -0.32129    -0.356622   -0.709485  
H -1.29595   4.01046  -1.41812   -0.429951   -0.527714    0.681719  
36
Energy=-231.793169285 Properties=species:S:1:pos:R:3:forces:R:3
C  1.43854    5.03471   0.741916   0.00323428  1.81781    -0.415416 
N  1.87907    3.71913   0.531028   1.58988    -0.487003    1.98512  
C  3.30314    3.48906   0.670579  -0.350052   -1.45487    -1.62595  
C  1.03       2.71023   0.167455  -1.2198     -0.761714   -0.456171 
C  1.13116    2.1183   -1.11902    1.11849    -0.433553    1.46164  
C  0.338484   1.07173  -1.51794   -1.03508    -1.76713     0.267324 
C -0.739802   0.666104 -0.704364  -0.0831927   0.625146    2.41571  
C -1.8735    -0.27031  -0.724264   1.2415     -0.560289   -2.35143  
C -2.06055   -1.35037   0.0453859  1.2838      1.58334     0.514054 
C -3.03405   -2.3484   -0.0756093 -1.74591    -0.397679    0.0490764
C -4.13849   -2.24228  -0.947632   1.08317     1.44157    -0.150791 
C -5.04272   -3.23931  -0.992608  -1.07601    -1.3961      0.0285253
C -4.99113   -4.33345  -0.104938   0.0182369  -0.392901   -0.755894 
N -5.94789   -5.44352  -0.26079    0.0854519   1.11161    -0.810086 
O -6.51618   -5.86065   0.711018   0.132569   -0.260523    0.665626 
O -6.16696   -5.8049   -1.4023     0.219385    0.0982708   0.199531 
C -3.91467   -4.4528    0.738826   0.47362    -0.383533    0.770522 
C -2.96659   -3.44532   0.771687  -0.0229426  -0.39014    -0.39698  
C -0.841962   1.28788   0.564637  -0.331213   -0.00115561 -0.781243 
C -0.0166865  2.25604   1.00428    0.846151    2.29479     0.204388 
H  0.379162   5.07254   0.719802  -1.14832    -0.0177043   0.716024 
H  1.67981    5.49434  -0.197583   0.374381    1.26591    -0.941692 
H  1.87095    5.74919   1.50202   -0.330329   -1.4911     -0.0771032
H  3.68216    3.02456   1.61009   -0.589021    0.514967   -0.322621 
H  3.42743    2.74686  -0.152953   0.970452    0.203861    0.653603 
H  3.86182    4.37849   0.407338   0.0721325   0.135161    0.177263 
H  2.08201    2.2892   -1.59947   -0.240245    0.220616   -0.636535 
H  0.622704   0.370049 -2.3141    -0.257045    0.865978   -0.129714 
H -2.4144    -0.123208 -1.63636   -0.677503   -0.264896   -0.415282 
H -1.43636   -1.43511   0.926241   0.31302    -0.104066   -0.0543308
H -4.17276   -1.30449  -1.54476   -0.3206     -1.09881     0.232766 
H -5.82635   -3.31074  -1.71797   -0.381752    0.410655   -0.28539  
H -3.75967   -5.33834   1.35879   -0.280295    0.305698   -0.135137 
H -2.07723   -3.53638   1.35278    0.239029   -0.212672    0.514579 
H -1.68007    1.06381   1.17782   -0.454579   -0.423041    0.422707 
H -0.251356   2.80605   1.93927    0.479388   -0.596515   -0.536706 
36
Energy=-232.024556909 Properties=species:S:1:pos:R:3:forces:R:3
C -5.16914   3.05999    2.51044   -1.14888    1.40656    1.30589  
N -3.7798    3.12464    2.70343    1.34945   -1.32119    0.920411 
C -3.14639   4.20898    3.42777   -0.653897   1.22837   -1.75862  
C -2.98252   2.16962    2.13485    0.804485  -1.55548   -1.02803  
C -2.1075    2.50915    1.06964    0.472778   0.475123   1.85157  
C -1.25167   1.60305    0.495766   0.903214  -1.01807    0.269451 
C -1.34964   0.238854   0.840021  -1.58608    1.08163    1.03839  
C -0.646858 -0.814948   0.189014   0.828874  -0.269572  -0.698496 
C -0.558673 -0.946802  -1.14092   -0.649399   2.17757    1.53274  
C  0.29171  -1.76321   -1.89956    1.26304   -1.56173   -1.36583  
C  1.70197  -1.71299   -1.88866   -1.13672    1.51609    1.36637  
C  2.39993  -2.59116   -2.6339     0.737535  -1.19267   -1.36683  
C  1.76693  -3.48193   -3.52474    0.526866  -0.597712   1.00201  
N  2.59684  -4.48483   -4.21575   -0.209813   1.27672   -0.715197 
O  2.37152  -5.65585   -4.07682   -0.332134  -0.270511   0.3681   
O  3.43493  -4.02308   -4.96811    0.0749508 -0.0643795  0.348439 
C  0.395597 -3.54761   -3.53431   -0.773309  -0.469313  -0.339006 
C -0.328826 -2.66663   -2.75072    0.418717  -0.36336    0.0555339
C -2.24886  -0.0853319  1.88583    0.751544  -0.683454  -1.34225  
C -3.03185   0.808447   2.51812   -1.76735    1.42191    0.197289 
H -5.44869   2.83605    1.51249   -0.0346991 -1.04059   -0.86962  
H -5.41596   4.10326    2.56336   -0.87086    1.05997    0.218861 
H -5.8677    2.58693    3.26107    0.98465   -0.242463  -0.463927 
H -2.03199   4.22383    3.42741   -1.02707   -0.522927  -0.0110624
H -3.5004    5.0455     2.78014    0.628121   0.698115   0.850065 
H -3.55072   4.35976    4.42089    0.0683328 -0.24174    0.285241 
H -1.90057   3.56584    1.00085   -0.184855   0.142028  -0.601435 
H -0.336614  1.89335   -0.0384684 -0.877568   0.0905059 -0.319234 
H -0.174197 -1.50257    0.859762   0.28337   -0.501116   0.0672363
H -1.10658  -0.22944   -1.73916   -0.258499   0.10056   -0.0329979
H  2.13528  -0.917514  -1.24318    0.0157518 -0.96161   -0.485816 
H  3.46094  -2.71985   -2.57871    0.48733    0.442461   0.0864024
H -0.144478 -4.30112   -4.11147    0.322668   0.269857   0.0224374
H -1.38962  -2.73702   -2.66893   -0.498878  -0.106884  -0.294638 
H -2.40593  -1.1081     2.12643    0.247516  -0.800981   0.171251 
H -3.8234    0.461449   3.21441    0.840815   0.398285  -0.264702 
36
Energy=-231.639259348 Properties=species:S:1:pos:R:3:forces:R:3
C  0.455281   2.38622   -4.59641   1.04411    -0.472692  -2.21566  
N -0.793686   1.74602   -4.48827  -0.834284   -1.1831     0.74392  
C -1.77729    1.71281   -5.5493    1.48125     1.27318   -0.81231  
C -1.1776     1.28874   -3.25762  -0.372054   -0.204719   2.14334  
C -2.21705    1.94124   -2.5439   -0.507806   -1.39009   -1.31173  
C -2.67471    1.49653   -1.32917  -0.732288   -1.3827     1.18215  
C -1.9874     0.460243  -0.663681  2.88664    -0.897898  -0.474198 
C -1.94507   -0.0472437  0.711766 -2.44233     0.496857  -0.340129 
C -1.056     -0.751179   1.42444   0.414215    0.499883  -2.47747  
C -1.13458   -1.25975    2.72892  -0.99844     0.370628   1.86643  
C -2.337     -1.71123    3.31357  -0.174174    0.653262  -1.92839  
C -2.34114   -2.0918     4.60541   0.223315   -0.469455   1.8989   
C -1.20968   -1.93671    5.43217  -0.17598    -0.65443   -0.224468 
N -1.24421   -2.44532    6.81468  -0.431568   -0.645928  -0.620052 
O -1.49631   -1.67648    7.70164   0.111546    0.498099   0.204844 
O -1.09607   -3.64515    6.95643   0.125051    0.467334  -0.253339 
C -0.0315816 -1.5101     4.87088   0.847658    0.188881   0.107044 
C -0.0124225 -1.14273    3.53686   0.00819755 -0.737761   0.0168376
C -0.934349  -0.160542  -1.38     -0.117826    0.620482   0.534947 
C -0.531634   0.209215  -2.60996   1.06052     1.21318   -1.6672   
H  0.465623   3.40571   -4.30533   0.0704692   0.985014   1.24268  
H  0.47889    2.47797   -5.66559   0.924899    0.274621  -1.18149  
H  1.42964    1.86843   -4.35615  -1.3383      0.110929   0.466345 
H -2.51676    2.54613   -5.51959   0.273441   -0.509714   0.0603187
H -1.11678    1.87224   -6.43407  -0.949116   -0.112636  -0.0469515
H -2.26003    0.749952  -5.66058  -0.110031   -0.0694462  0.330869 
H -2.8481     2.55646   -3.16634   0.0477832   0.554352   0.348776 
H -3.67659    1.727     -0.941713  0.682144    0.668009  -0.0157457
H -2.92815    0.162997   1.07986  -0.44617     0.0325003  1.28716  
H -0.10242   -0.952141   0.9522    0.267993    0.166429   0.080972 
H -3.21603   -1.71026    2.63204   0.577688   -0.339957   0.879283 
H -3.16343   -2.57726    5.08865  -0.654352    0.0536256 -0.0696162
H  0.904062  -1.48853    5.43361  -0.411757    0.119514  -0.027272 
H  0.896586  -0.882612   3.04394   0.535573    0.305771   0.0689235
H -0.345155  -0.895263  -0.888411  0.0615625  -0.59552    0.146888 
H  0.398229  -0.2149    -3.04269  -0.947584    0.113494   0.0553976
36
Energy=-231.102712203 Properties=species:S:1:pos:R:3:forces:R:3
C -6.78193   1.30457    0.815895   0.543692  -2.17403    0.945164 
N -5.6679    1.85561    0.145543  -0.439428   2.20799   -1.53155  
C -5.88812   3.11357   -0.537264  -1.8766    -0.486897  -0.322465 
C -4.4701    1.22873   -0.0624923  1.18203   -1.72855   -0.249624 
C -4.12276   0.760205  -1.35689    0.20066    1.78277    0.590405 
C -2.91555   0.168815  -1.63202    2.16011   -0.222087   0.176902 
C -2.04175  -0.154396  -0.573176  -0.458934   1.24869    2.32602  
C -0.757173 -0.831088  -0.345628   0.7854    -0.327751  -2.42139  
C  0.41056  -0.266443  -0.0117671 -2.01053    2.26583   -0.0893451
C  1.75664  -0.687643   0.0504748  1.1617    -2.47679   -0.497345 
C  2.85438  -0.229902  -0.709067  -2.26209    1.30355   -0.181511 
C  4.03932  -0.861278  -0.604176   1.48112   -1.11271    0.390541 
C  4.18967  -2.04507    0.146694   0.477488   1.20852    0.322969 
N  5.54584  -2.60452    0.28499   -0.756114  -1.08916   -0.562396 
O  6.29519  -2.17117    1.11688   -0.0651695  0.507217   0.183042 
O  5.78809  -3.54875   -0.443981  -0.0300484  0.328436   0.0801164
C  3.1318   -2.49213    0.899031  -0.0872877 -0.699043   0.670991 
C  1.91795  -1.83267    0.817676   0.817218   0.0386812  0.226919 
C -2.41837   0.296409   0.716141   0.0709976 -0.738716  -0.588167 
C -3.56039   0.955586   0.98629   -2.54       0.34438    0.4067   
H -6.82995   1.7438     1.77972   -0.948693   0.95231    1.05459  
H -6.33971   0.353879   1.04558   -0.238693  -1.39539    0.456105 
H -7.80532   1.03014    0.425289   1.13194    1.08138   -0.521899 
H -5.72757   3.08282   -1.63971    0.0917208  0.101727   0.699053 
H -6.98279   3.22496   -0.353418   0.610958   0.645535  -0.533719 
H -5.38409   3.95601   -0.0803525  0.388604   0.0844854 -0.0115187
H -4.69183   1.22024   -2.14978   -0.204301  -0.596993  -0.293238 
H -2.47389   0.140332  -2.63757   -0.708226  -0.499924   0.264484 
H -0.813662 -1.82103   -0.749321   0.535005  -0.741057  -0.100083 
H  0.373233  0.754676   0.346874  -0.48117    0.620743  -0.278874 
H  2.63841   0.645959  -1.35977    0.635851  -0.651298   0.532496 
H  4.95397  -0.501848  -1.02792    0.0951549  0.349433  -0.566535 
H  3.22719  -3.3301     1.59277    0.0824953  0.145642  -0.380763 
H  1.09675  -2.09854    1.44368   -0.261982  -0.483747   0.214244 
H -1.82555   0.0120558  1.5506     0.613526  -0.0356161  0.438402 
H -3.86348   1.1369     2.03845    0.303594   0.242426  -0.848727 
36
Energy=-231.225557285 Properties=species:S:1:pos:R:3:forces:R:3
C -2.90047   1.41935    -5.0248     0.73818   -0.330558    -2.50001  
N -3.26698   0.242631   -4.34598    0.611138  -0.524316    -0.378361 
C -4.10894  -0.739909   -4.99789   -0.453782  -0.218559     1.95334  
C -2.91765   0.122861   -3.02893    0.291006   0.0797272    1.94295  
C -3.90993   0.193161   -2.01599    0.422641  -1.62929     -0.917624 
C -3.62251   0.031017   -0.684119   0.882562  -0.895425     1.67461  
C -2.27727  -0.0350053  -0.265656   2.72536    0.0659254   -1.5623   
C -1.50824   0.0606624   0.98723   -2.23227   -0.854956     0.997333 
C -0.229049 -0.184898    1.29911   -0.668293   0.973878    -2.88369  
C  0.494641 -0.0623258   2.50003    0.538035  -0.299188     2.26365  
C  1.46393   0.899676    2.85569   -0.936285   0.000396202 -2.37662  
C  2.01191   0.861836    4.08533    0.767194  -0.460269     1.81406  
C  1.74125  -0.184662    4.99051   -0.301946   0.621852     0.0678881
N  2.30797  -0.132563    6.34959   -0.5124     0.808916    -0.159343 
O  3.41085  -0.572857    6.52612    0.354477  -0.366948    -0.123383 
O  1.64284   0.435242    7.19626    0.0250488 -0.367224    -0.44194  
C  0.79094  -1.11866     4.65958   -0.324525  -0.757153     0.343126 
C  0.203184 -1.07073     3.40771   -0.0588055  0.490984     0.631114 
C -1.29887  -0.0755814  -1.28961   -0.570919   0.579108     0.167768 
C -1.57367  -0.00536685 -2.60539   -0.51715    0.96622     -2.09342  
H -3.48773   2.27141    -4.79391   -0.211626   1.12692      1.08565  
H -3.28476   1.16177    -5.99336    0.0967432  0.301773    -1.36236  
H -1.82464   1.69177    -5.23358   -0.751635  -0.427714     0.910727 
H -3.62632  -1.58174    -5.54609    0.112749   0.803479     0.232271 
H -4.60768  -1.16128    -4.09334   -0.134653  -0.423711    -0.979189 
H -4.864    -0.248541   -5.59869   -0.0813507 -0.0740117   -0.299431 
H -4.91031   0.0137841  -2.37823   -0.329884   0.567959     0.27041  
H -4.36688  -0.287741    0.0583922 -0.0144195  0.83914     -0.371222 
H -2.25925   0.195879    1.73812    0.161398   0.410307     1.2524   
H  0.450604 -0.352005    0.472763   0.209834  -0.1588      -0.136863 
H  1.70658   1.63461     2.05683   -0.0805053 -0.284265     1.03752  
H  2.64225   1.62691     4.48867    0.440651   0.399684    -0.309494 
H  0.452754 -1.87754     5.3683     0.327066   0.19437     -0.183891 
H -0.593886 -1.72696     3.14129   -0.203742  -0.527589     0.0600022
H -0.272308 -0.0524648  -1.01711    0.384479  -0.155647    -0.0474352
H -0.751262  0.116957   -3.34054   -0.704368  -0.475012     0.421757 
36
Energy=-234.075119007 Properties=species:S:1:pos:R:3:forces:R:3
C  5.90108    2.71976    1.75238    0.26049    -0.27555      0.227957  
N  5.6497     1.30765    1.60863   -1.0633     -0.480122    -0.258138  
C  6.66235    0.3508     1.94425    0.274678   -0.182238    -0.0406482 
C  4.39759    0.854253   1.2371     0.235924    0.157816     0.0822043 
C  3.53863    1.68448    0.485729  -0.158993   -0.316923    -0.122562  
C  2.31838    1.22889    0.0212434  0.696099   -0.0643169    0.244196  
C  1.88883   -0.0712671  0.314296  -0.117027    0.229858     0.318987  
C  0.61162   -0.579701  -0.0809137  0.0258075  -0.136592    -0.157444  
C -0.293914   0.0427123 -0.852704  -0.0638803  -0.234961    -0.210699  
C -1.55471   -0.52655   -1.25204   -0.104079    0.447292     0.025271  
C -2.03187   -1.75691   -0.787769   0.123109   -0.35359      0.398329  
C -3.27391   -2.21448   -1.14145   -0.485109    0.208786    -0.345616  
C -4.10246   -1.41994   -1.95327    0.0744646  -0.307107     0.125492  
N -5.43619   -1.84846   -2.25023   -0.103829   -0.238039     0.227904  
O -5.80925   -2.93987   -1.8531     0.349594   -0.000438238  0.0554851 
O -6.16131   -1.08997   -2.85992    0.0105308   0.333352    -0.244586  
C -3.64776   -0.19849   -2.44603    0.170065    0.0368688    0.157117  
C -2.38527    0.23122   -2.09626   -0.0373825  -0.0448739   -0.170571  
C  2.7148    -0.859148   1.12496   -0.2027     -0.522577    -0.0710641 
C  3.94229   -0.44484    1.56643   -0.207118    0.839621    -0.489078  
H  6.63629    2.8683     2.55563   -0.0083906   0.00246647  -0.357843  
H  4.99093    3.22208    2.06773   -0.109958    0.0861115   -0.0578226 
H  6.25198    3.15134    0.808232   0.120246    0.10962      0.163738  
H  6.67361    0.129104   3.01943   -0.0257188  -0.165346    -0.0541972 
H  6.53455   -0.581485   1.35821   -0.0254257   0.506972     0.391731  
H  7.63557    0.762468   1.68495    0.128268    0.0677681   -0.0367605 
H  3.85661    2.67673    0.200894   0.00873555 -0.0622587    0.0788285 
H  1.73282    1.87787   -0.602767  -0.120489    0.0824428   -0.00914752
H  0.369186  -1.57385    0.249484   0.149129   -0.201662     0.224244  
H -0.0572667  1.01207   -1.2481    -0.124763    0.254221    -0.107649  
H -1.44358   -2.35639   -0.0915864 -0.141999    0.191644    -0.342567  
H -3.64807   -3.16818   -0.800126  -0.0130344   0.0442888    0.0372167 
H -4.29729    0.404652  -3.06365    0.0224426  -0.0672404    0.00197624
H -2.00673    1.16961   -2.48372   -0.108953   -0.0614576    0.0630245 
H  2.37763   -1.86308    1.39373    0.0628543   0.315542    -0.0739639 
H  4.49364   -1.11332    2.1785     0.509711   -0.199378     0.326656  
36
Energy=-232.786930006 Properties=species:S:1:pos:R:3:forces:R:3
C  6.51753   -1.26609   -1.709    -0.479428   -0.0507472  -0.101506  
N  5.65134   -1.89049   -0.740147 -0.605255    0.617395    0.624537  
C  6.18137   -2.88981    0.139726  0.00604324 -0.217404    0.311279  
C  4.35171   -1.45315   -0.563872  0.0703833   0.0537226  -0.0216367 
C  3.66135   -0.838081  -1.63006  -0.122869   -0.440021    0.266054  
C  2.33273   -0.472408  -1.51448   0.204803   -0.252639    0.501983  
C  1.64245   -0.678897  -0.31378   1.61351     1.21443    -0.0705989 
C  0.356521  -0.0899067 -0.014554 -1.75674     0.213635   -0.328887  
C -0.0685903  1.15731    0.243846  1.01081     0.55883     1.73116   
C -1.38535    1.60213    0.784873 -0.198352   -1.25002    -2.21158   
C -1.80547    2.71307    1.52402   1.30886     0.0165934  -0.0413407 
C -3.12793    3.06632    1.58271  -0.883553   -0.341662   -0.440715  
C -4.07828    2.32579    0.857934  0.544798    0.310558    0.258841  
N -5.44472    2.75396    0.840862 -0.744211    0.344411   -0.257158  
O -5.70458    3.9175     0.582608  0.592755   -0.215037    0.247038  
O -6.30284    1.92154    1.04947   0.165274   -0.330868    0.0144507 
C -3.69259    1.20349    0.127744 -0.170591    0.0111536   0.245835  
C -2.35948    0.852733   0.102066 -0.860741    0.0182741   0.397805  
C  2.35915   -1.21892    0.760876 -0.733839   -0.102209    0.201887  
C  3.66319   -1.62242    0.661156 -0.0646563   0.319228   -1.21487   
H  6.06699   -0.312727  -2.01868   0.436421   -0.132621    0.269397  
H  6.55662   -1.89337   -2.59508   0.325028   -0.174952   -0.345968  
H  7.53022   -1.11795   -1.31742  -0.254824   -0.00148659  0.022253  
H  7.15579   -2.60131    0.555117 -0.200526    0.0731813   0.0629937 
H  5.46296   -3.10967    0.954883  0.725813    0.110398   -0.538873  
H  6.32441   -3.8119    -0.419895  0.134613   -0.314842   -0.119488  
H  4.14736   -0.705759  -2.58562  -0.0477298  -0.0321487   0.0708845 
H  1.8351    -0.0698195 -2.37688  -0.173187    0.210487   -0.0416062 
H -0.396644  -0.851452  -0.109762 -0.50429    -0.444899    0.529328  
H  0.652676   1.95104    0.285954  0.566628    0.233546    0.00147581
H -1.08082    3.35298    2.02951  -0.0891187  -0.316586   -0.0942942 
H -3.46603    3.91378    2.16024   0.0899853   0.0185898  -0.0455321 
H -4.43239    0.647392  -0.429546 -0.0126723   0.0222522   0.0349784 
H -2.04216   -0.0269069 -0.445221 -0.312718    0.316664   -0.046243  
H  1.84555   -1.35236    1.71597   0.122454    0.132133   -0.278936  
H  4.12137   -2.01758    1.5326    0.297125   -0.17734     0.407051  
36
Energy=-232.749223623 Properties=species:S:1:pos:R:3:forces:R:3
C -3.65837    3.25717    0.164559   0.0509462  -0.487379   -0.138888   
N -2.56022    3.0943    -0.755473   0.259223   -0.555655    0.356483   
C -2.4053     4.01428   -1.8437    -0.00782923  0.707033    0.114499   
C -1.60061    2.1213    -0.546164  -0.0642673   0.103904    0.0175506  
C -1.92728    0.946588   0.164465   0.379847   -0.114261   -0.507302   
C -1.0176    -0.0844297  0.31212    0.31095     0.0956769  -0.38486    
C  0.272776   0.0269717 -0.220153   1.24404     1.89678     1.0241     
C  1.46344   -0.770277   0.0638847 -0.60189    -1.7522      0.0650657  
C  2.74613   -0.566038   0.404538  -0.989844    0.939933   -2.17518    
C  3.78252   -1.60741    0.298252  -0.0433218  -0.451379    1.79644    
C  4.81167   -1.89207   -0.605534  -0.71512     1.05601    -0.337936   
C  5.75199   -2.84971   -0.330122   0.356948   -0.657278    0.90369    
C  5.70893   -3.53372    0.897523  -0.239494    0.446384   -0.265528   
N  6.74676   -4.45622    1.24827    0.428307   -0.958989   -0.175754   
O  6.43431   -5.57971    1.60632   -0.336532    0.506724    0.0990453  
O  7.90195   -4.10398    1.12884   -0.121087    0.39433    -0.136048   
C  4.68542   -3.28502    1.8097     0.181525   -0.210822   -0.157781   
C  3.73637   -2.3337     1.50122    0.236651   -0.552018   -0.132537   
C  0.609831   1.22794   -0.855951   0.154011    0.188446   -0.241549   
C -0.282768   2.2478    -1.04685   -0.865684   -0.533816    0.29777    
H -3.55499    2.51057    0.964365  -0.046944    0.675182   -0.06265    
H -4.58471    3.02923   -0.355133  -0.423562    0.135918   -0.0504998  
H -3.70542    4.27284    0.573241   0.0938836  -0.15389    -0.0214246  
H -2.32652    3.50754   -2.81442   -0.200106   -0.00532664  0.197989   
H -3.22591    4.75941   -1.86161    0.339093   -0.61786     0.00100353 
H -1.47825    4.56104   -1.68395    0.160397    0.407016   -0.212412   
H -2.92715    0.805827   0.548202   0.125143   -0.095417   -0.0433824  
H -1.33803   -0.984193   0.803237   0.0884353  -0.188992    0.226019   
H  1.149     -1.791     -0.0606817  0.401874   -0.94191    -0.0780134  
H  3.07714    0.437109   0.594595   0.272749    0.344666   -0.00668524 
H  4.91687   -1.32064   -1.52886   -0.227395   -0.166959    0.230967   
H  6.54336   -3.08747   -1.02527   -0.0166883   0.0958172   0.000444315
H  4.66813   -3.81339    2.75185    0.00293883 -0.0211513  -0.0377752  
H  2.92251   -2.13869    2.1894     0.20344    -0.0205343  -0.0109606  
H  1.6242     1.34569   -1.24451   -0.330672   -0.0432686   0.186381   
H  0.0683374  3.12014   -1.53801   -0.0599682   0.535286   -0.340291   
36
Energy=-232.840302018 Properties=species:S:1:pos:R:3:forces:R:3
C  7.04283  -0.643565   0.208407    0.197598   0.347737  -0.0786539
N  6.07944   0.424617   0.114439   -0.47065   -0.256792   0.0866213
C  6.5302    1.77889   -0.0163604  -0.159388   0.330709  -0.450073 
C  4.72785   0.138779   0.060695    0.252917   0.057819   0.0143273
C  4.23434  -1.05639    0.626095   -0.276913   0.373919  -0.0396309
C  2.87927  -1.32877    0.669649   -0.399123   0.265382  -0.289797 
C  1.95728  -0.428989   0.120897   -0.306616   1.65949   -1.4604   
C  0.51738  -0.464108  -0.126697   -0.316004  -1.98566    1.16735  
C -0.463142  0.451363  -0.0672177  -0.4427     1.57714    1.69814  
C -1.91862   0.279824   0.219137    1.23837   -1.46934   -2.36956  
C -2.92761   1.16613    0.610847    0.938815   0.713864   0.11985  
C -4.25063   0.855365   0.437117   -0.400462  -0.769515  -0.145159 
C -4.60481  -0.357083  -0.180434   -0.0346301  0.308374   0.24524  
N -5.98031  -0.649077  -0.451388   -0.323741   0.323474  -0.0036345
O -6.84377   0.0091584  0.104693    0.335365   0.101535   0.148459 
O -6.23705  -1.52152   -1.25496     0.226233  -0.321349  -0.120069 
C -3.62284  -1.268     -0.564431    0.127155  -0.0142937  0.055456 
C -2.29855  -0.944467  -0.358377   -1.03181   -0.501508   0.26588  
C  2.46374   0.716114  -0.505519    0.40855    0.672619   0.107413 
C  3.79661   1.0262    -0.529791    0.283438  -0.74607    0.483477 
H  8.04022  -0.235478  -0.00716376 -0.270027  -0.149787   0.299198 
H  6.8408   -1.38936   -0.555218   -0.088471  -0.285979  -0.0483374
H  7.01105  -1.112      1.19854     0.261221   0.0264087 -0.0939912
H  7.53372   1.93623    0.400137   -0.276337  -0.280869  -0.225511 
H  6.49794   2.09545   -1.07829     0.29876    0.0320321  0.299653 
H  5.84419   2.42161    0.531515   -0.0473568  0.17495    0.085338 
H  4.91163  -1.75151    1.10034    -0.066717   0.05547   -0.098849 
H  2.55158  -2.22027    1.17094    -0.179543  -0.205234   0.0229776
H  0.219484 -1.48966   -0.252305   -0.309599  -0.585155   0.341247 
H -0.198041  1.48937   -0.00195582  0.409917   0.509146   0.257574 
H -2.68054   2.14772    1.01773     0.0870203 -0.308624  -0.057732 
H -5.03859   1.52544    0.747197    0.0508433  0.0208335 -0.0477016
H -3.90893  -2.19306   -1.04354    -0.0469993  0.0395441  0.0175225
H -1.52103  -1.64709   -0.633628   -0.4594     0.104232  -0.114089 
H  1.7602    1.41032   -0.971245    0.342692  -0.283761   0.113603 
H  4.08319   1.91586   -1.03166     0.447592   0.469268  -0.186144 
36
Energy=-232.731478003 Properties=species:S:1:pos:R:3:forces:R:3
C  1.35743    3.34004   -4.77212     0.212744    0.294161    0.224785  
N  2.30292    3.02684   -3.73005    -0.231329   -0.791029    0.69973   
C  3.52474    3.76704   -3.61628     0.25056     0.107743   -0.0920629 
C  2.0046     2.07753   -2.77026    -0.0786523   0.0454013  -0.0930356 
C  1.09084    1.04168   -3.05958     0.502731   -0.183015    0.281951  
C  0.840257   0.0263695 -2.15477     0.457608    0.0547157   0.216914  
C  1.47169    0.01871   -0.904966   -0.881401    1.96886     0.955666  
C  1.11252   -0.766059   0.269398   -0.256413   -1.91367    -0.119428  
C  0.61948   -0.54402    1.49849     0.768862    1.65232     1.37013   
C  0.56419   -1.38288    2.73507    -0.608431   -1.37173    -2.55883   
C -0.0314254 -1.14065    3.97748     0.0426275   1.07866    -0.569954  
C -0.347777  -2.17004    4.8245      0.0955016  -1.05681    -0.0138983 
C -0.107272  -3.49691    4.4265     -0.133265    0.7479     -0.0130667 
N -0.530513  -4.57429    5.26968    -0.454336   -0.819749    0.364716  
O -1.71876   -4.72323    5.50196     0.330582    0.592385   -0.202133  
O  0.319668  -5.33008    5.69252     0.301584    0.113437   -0.166649  
C  0.501587  -3.76851    3.20297     0.125333   -0.00795848  0.274293  
C  0.832858  -2.71563    2.3768      0.235678   -0.537984    0.72515   
C  2.31682    1.09233   -0.599546    0.189914   -0.00379069  0.299419  
C  2.60932    2.08921   -1.49058    -0.459782   -0.436776   -0.870483  
H  1.17595    4.42395   -4.77545     0.154197   -0.114584   -0.242497  
H  0.405361   2.8665    -4.54973     0.017658    0.0429985  -0.0873411 
H  1.72166    2.99551   -5.74652    -0.0847268   0.174167   -0.00802557
H  3.39651    4.6745    -3.01184     0.137297   -0.0563523   0.0887555 
H  4.33306    3.13429   -3.19773    -0.509866    0.338304   -0.104987  
H  3.84169    4.07778   -4.60969     0.014171    0.0403031  -0.14454   
H  0.620918   0.989265  -4.03078     0.0395865  -0.0515115   0.10654   
H  0.187843  -0.773941  -2.45025    -0.246373   -0.140157    0.113197  
H  1.29848   -1.78942   -0.00342783  0.0613492  -0.774211    0.116171  
H  0.367005   0.460305   1.78059    -0.110555    0.778156   -0.282463  
H -0.303536  -0.127681   4.27742     0.193231   -0.203714   -0.171204  
H -0.795756  -1.99496    5.7913     -0.0380247   0.0792329  -0.0709383 
H  0.674765  -4.79301    2.9071      0.00876733  0.0164661   0.0271238 
H  1.32323   -2.90516    1.42938    -0.206552   -0.173279    0.31672   
H  2.78873    1.12092    0.385481   -0.231824   -0.00859064 -0.279783  
H  3.25942    2.86172   -1.16486     0.391548    0.519702   -0.0899391 
36
Energy=-233.24629976 Properties=species:S:1:pos:R:3:forces:R:3
C  2.12202    3.65376  -4.48092   0.454497    0.5488      0.138536  
N  2.10908    3.77046  -3.04408  -0.0706537  -1.016       0.497497  
C  2.40676    5.0144   -2.39781   0.102651    0.222231   -0.0405549 
C  1.70246    2.69823  -2.27182  -0.0615128  -0.110451   -0.0660977 
C  1.83577    1.38181  -2.76264  -0.0682664   0.19097     0.611721  
C  1.52375    0.284703 -1.98078  -0.113723    0.147152    0.69297   
C  1.03454    0.457165 -0.680113  0.14365     1.48688    -0.0418546 
C  0.622808  -0.49668   0.327476  0.337225   -1.82703    -0.290029  
C  1.38088   -1.13023   1.23687  -0.765392    0.442752   -1.27585   
C  0.884215  -2.25169   1.99781   0.453857   -0.0629388   1.18499   
C -0.0488159 -3.21111   1.5904    0.0145472   0.428609   -0.701328  
C -0.394497  -4.25522   2.40739   0.144303   -0.371281    0.989998  
C  0.225083  -4.3909    3.6622   -0.0375897   0.338403   -0.416636  
N -0.0523375 -5.52875   4.48628  -0.621864   -0.768532    0.270384  
O -1.21353   -5.78475   4.75861   0.174274    0.379339   -0.335787  
O  0.874681  -6.22093   4.85282   0.306705    0.400067   -0.0404146 
C  1.14435   -3.44109   4.10298   0.0376949  -0.264005   -0.181017  
C  1.45952   -2.38573   3.27367  -0.117573   -0.121074    0.0596979 
C  0.833826   1.76831  -0.232017  0.00933074 -0.0194715   0.27078   
C  1.16878    2.8698   -0.972155  0.347939   -0.456826   -0.962576  
H  3.00626    4.18697  -4.85724  -0.0342938  -0.319217   -0.110021  
H  1.25483    4.15537  -4.90106  -0.351758    0.03434    -0.213812  
H  2.12827    2.60381  -4.79455   0.0605333   0.668401   -0.0257188 
H  1.49418    5.57196  -2.14964   0.0893708   0.0265915   0.145307  
H  3.02099    4.85329  -1.48912  -0.44413    -0.00346277 -0.361055  
H  2.9925     5.63107  -3.07641   0.052691    0.0589705  -0.0834009 
H  2.25389    1.20899  -3.74352  -0.0647287  -0.166443    0.203496  
H  1.7069    -0.69627  -2.37776  -0.0724123  -0.257751    0.015941  
H -0.39948   -0.817553  0.23669  -0.438167   -0.120861   -0.0144289 
H  2.3882    -0.794763  1.39425   0.257543   -0.105815    0.124378  
H -0.484357  -3.17616   0.590796  0.14117     0.157893    0.308454  
H -1.12286   -4.99464   2.10943   0.0434993   0.0128489  -0.0562333 
H  1.61746   -3.56115   5.06677  -0.0424097   0.0190299  -0.0160776 
H  2.15842   -1.62718   3.60551  -0.0535237  -0.147207   -0.00488191
H  0.417995   1.92031   0.76687   0.121903   -0.076892   -0.30424   
H  0.975956   3.82244  -0.546951  0.0646167   0.651967    0.0278674 
36
Energy=-233.085129556 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69136  -1.21333    1.41506   -0.32359      0.213096   0.0235887  
N  5.74936  -1.73079    0.454142  -0.224237    -0.166923  -0.0452522  
C  6.17387  -2.75264   -0.457066   0.110947    -0.660144   0.218587   
C  4.42935  -1.31974    0.456704   0.13298      0.0483948  0.0200993  
C  4.08528  -0.0479204  0.962409  -0.120303    -0.349487  -0.250166   
C  2.78894   0.428949   0.895923  -0.29564     -0.367752  -0.503404   
C  1.77072  -0.359761   0.346417   0.970056    -0.737157  -0.255013   
C  0.373119 -0.0551522  0.178311  -1.74732      1.90686    0.0389127  
C -0.149847  0.921107  -0.580947   0.827759     0.531491  -0.474151   
C -1.47232   1.5523    -0.752735  -0.918664    -1.63113    1.41412    
C -2.35542   1.14052   -1.75653    0.414062    -0.236904  -0.360828   
C -3.69064   1.44095   -1.69278   -0.575394     0.61256    0.372965   
C -4.1935    2.14138   -0.582205   0.195005    -0.123495  -0.347338   
N -5.60067   2.37792   -0.461402  -0.491769    -0.227571  -0.193934   
O -6.32178   2.15273   -1.41918    0.430759    -0.0058838 -0.0329806  
O -6.03042   2.76249    0.606416   0.21447      0.157769   0.229482   
C -3.3356    2.58062    0.424062   0.0171224    0.0197621 -0.224852   
C -1.99192   2.2873     0.327333   0.249871     0.11345   -0.147909   
C  2.10943  -1.6491    -0.0814329 -0.290839    -0.1337    -0.0637805  
C  3.39051  -2.1304    -0.0600475  0.317196     0.98555    0.511127   
H  6.29428  -1.37505    2.42697    0.269859    -0.112374  -0.0186931  
H  6.771    -0.138246   1.28091    0.416553     0.245908   0.00751748 
H  7.67896  -1.67347    1.2979    -0.411993     0.0871518  0.0321696  
H  6.44049  -2.35624   -1.44553    0.147838     0.0532619  0.154832   
H  7.01546  -3.33784   -0.0349207 -0.346239     0.417278  -0.277901   
H  5.34142  -3.4398    -0.593871   0.251446    -0.241164  -0.17473    
H  4.85208   0.60648    1.35046   -0.110546    -0.101839   0.0495558  
H  2.59301   1.42954    1.23339   -0.188027     0.157931   0.0964498  
H -0.309265 -0.608946   0.797938  -0.212117    -0.312502   0.209892   
H  0.494249  1.4532    -1.25475    0.935989     0.10616   -0.210834   
H -2.00712   0.526318  -2.58813    0.0630425    0.225525   0.292513   
H -4.37982   1.13996   -2.46767    0.000825904 -0.0627876  0.0475375  
H -3.73646   3.11231    1.27479    0.00297954  -0.0066761 -0.0574289  
H -1.30606   2.63553    1.09043   -0.107199    -0.151686   0.000991068
H  1.31971  -2.29118   -0.478747   0.212389     0.220381   0.13056    
H  3.54673  -3.12196   -0.403415   0.182725    -0.473359  -0.211703   
36
Energy=-232.983250671 Properties=species:S:1:pos:R:3:forces:R:3
C -1.06902    4.83562  -2.56955   0.422903    -0.21798   -0.0122575 
N -0.588814   4.41618  -1.27634   0.41286     -0.750399  -0.154881  
C -0.727075   5.2898   -0.14842  -0.558184     0.355075   0.113629  
C -0.0829063  3.14341  -1.08788  -0.111321     0.179965  -0.0859872 
C  0.50588    2.44916  -2.1663    0.229511    -0.186057   0.531739  
C  1.10182    1.21375  -1.99042   0.0324857   -0.279379   0.464892  
C  1.10856    0.602797 -0.730468 -1.09365     -0.317559   2.07728   
C  1.4562    -0.737437 -0.254096  1.13949     -0.737685  -1.91075   
C  1.65911   -1.31806   0.939535 -0.742432     1.00239    0.468824  
C  2.13436   -2.64185   1.29583   0.604257    -0.554084  -1.12946   
C  1.66861   -3.75796   0.592706 -0.21051      0.153408  -0.360812  
C  2.25034   -4.98835   0.750407  0.847174    -0.613209   0.493295  
C  3.3595    -5.12893   1.60296  -0.42078      0.578387  -0.222838  
N  4.04651   -6.38191   1.69823   0.0630568   -1.28173    0.207028  
O  3.85356   -7.07988   2.6799   -0.0495089    0.610764  -0.0921662 
O  4.75974   -6.72673   0.778878 -0.117216     0.427729  -0.120913  
C  3.83432   -4.03957   2.33052  -0.247428    -0.261411  -0.158851  
C  3.2185    -2.81601   2.17393  -0.536625     0.407156   0.0849888 
C  0.454092   1.26594   0.314558 -0.0886359    0.70541    0.364667  
C -0.110859   2.50474   0.174938  0.279481     0.102693  -0.874278  
H -0.993595   3.985    -3.26131  -0.46943      0.39286    0.241303  
H -0.407334   5.60721  -2.9529    0.000977983  0.404393  -0.217794  
H -2.09435    5.21942  -2.52258   0.130791    -0.147539   0.0384701 
H  0.145804   5.25432   0.516487 -0.0666835    0.0626197 -0.346838  
H -0.929659   6.33248  -0.465805  0.316091    -0.608116   0.036655  
H -1.58902    4.95531   0.425192 -0.303779     0.173619   0.423511  
H  0.560842   2.9097   -3.14185   0.0830483   -0.109617   0.086751  
H  1.59468    0.758453 -2.82903   0.0681718   -0.23748   -0.151181  
H  1.6943    -1.31994  -1.12603   0.374601    -0.79077   -0.288126  
H  1.37604   -0.786363  1.82789   0.243656     0.568264   0.427445  
H  0.862584  -3.66143  -0.13608   0.177976     0.108592   0.358288  
H  1.89161   -5.85979   0.223216 -0.00792555   0.0458463 -0.0596584 
H  4.69129   -4.16044   2.97714  -0.0617873    0.0494767  0.00222562
H  3.56149   -1.96101   2.74429   0.0670494   -0.0689744 -0.119297  
H  0.418019   0.785969  1.29544  -0.112109     0.319555  -0.452861  
H -0.586632   2.92446   1.02521  -0.295578     0.513791   0.337956  
36
Energy=-233.183575203 Properties=species:S:1:pos:R:3:forces:R:3
C  0.647124   5.23758  -2.2642     0.0875767  -0.152479     0.10849  
N  1.5843     4.19     -2.5845     0.260614   -0.595613     0.365239 
C  2.64523    4.45653  -3.51036    0.485872   -0.0249375   -0.1242   
C  1.54092    2.97122  -1.93329   -0.0822703   0.243919    -0.0417841
C  0.326595   2.50373  -1.38692    0.259733   -0.328045    -0.137703 
C  0.229373   1.25054  -0.810397   0.452434    0.455975    -0.276375 
C  1.35309    0.419148 -0.727588  -0.48322     1.03437      0.476676 
C  1.34113   -0.803783  0.0245327 -0.362206   -1.28535      0.0475682
C  0.720566  -1.1132    1.17441    1.22527     1.09447      1.1407   
C  0.963236  -2.33078   1.98642   -1.27944    -0.501744    -1.60663  
C  1.28051   -2.58536   3.3249    -0.0252198   1.20606     -0.0879179
C  1.17082   -3.84524   3.85198   -0.188903   -0.814174    -0.341226 
C  0.694607  -4.89611   3.0484    -0.0592965   0.279675     0.170354 
N  0.46671   -6.18787   3.62341    0.26185    -0.488724    -0.19334  
O -0.077095  -7.04848   2.95132   -0.0375027   0.423218    -0.118044 
O  0.874832  -6.39467   4.74746    0.0446772   0.2267       0.32478  
C  0.38824   -4.67712   1.70688    0.0179736   0.000773804  0.033502 
C  0.528666  -3.40604   1.19161    0.373542   -0.820995     0.155801 
C  2.5691     0.924224 -1.20338    0.180303   -0.797354    -0.0713758
C  2.68388    2.14538  -1.81075   -1.19358     0.0207402    0.258417 
H  0.896258   5.65221  -1.27738   -0.016405    0.267547    -0.168831 
H -0.345798   4.80541  -2.17773   -0.1928      0.257362    -0.211883 
H  0.643595   6.01808  -3.03337    0.0912694  -0.259232     0.243812 
H  3.03163    5.47988  -3.41692    0.0123239  -0.247888     0.168098 
H  3.46427    3.72045  -3.38263   -0.458421    0.776838    -0.169545 
H  2.26506    4.34165  -4.52334   -0.0332547   0.0266441   -0.371039 
H -0.57125    3.09789  -1.47447    0.0829527  -0.109682     0.0803172
H -0.732919   0.916074 -0.470432  -0.0916024  -0.142299     0.163473 
H  1.84941   -1.60266  -0.48509    0.710474   -0.286339     0.123163 
H  0.1543    -0.352588  1.67721   -0.0951698   0.404841     0.252219 
H  1.57441   -1.77405   3.99236    0.00427537 -0.132339    -0.323869 
H  1.42511   -4.05676   4.8799    -0.0499119   0.0509599   -0.0173657
H  0.0173691 -5.49228   1.10265    0.0149595  -0.0120043    0.0616375
H  0.312717  -3.21929   0.146396  -0.0945731  -0.134725     0.19736  
H  3.46325    0.302866 -1.11279   -0.278132    0.163855     0.0416623
H  3.64925    2.4415   -2.1361     0.455798    0.199979    -0.152143 
36
Energy=-233.360059364 Properties=species:S:1:pos:R:3:forces:R:3
C  6.87309     0.38343   -0.583332   0.185381   -0.693087    0.160318  
N  6.07334    -0.125673   0.502934  -1.28439     0.229283    0.175588  
C  6.66421    -0.463991   1.7641     0.597635    0.148512    0.0958692 
C  4.69912    -0.198414   0.370199  -0.0121487  -0.0342794  -0.0498978 
C  4.1183     -0.341812  -0.907978  -0.0310837  -0.290257    0.407496  
C  2.75476    -0.508708  -1.06681    0.0770823   0.072343    0.548945  
C  1.9061     -0.509296   0.0469978  1.03657     1.74758     0.0462962 
C  0.466522   -0.401131  -0.0368433 -1.56482    -0.810529   -0.729994  
C -0.386933    0.586321  -0.352442   1.20867     0.207835   -0.477765  
C -1.81923     0.537945  -0.5446    -0.488511   -0.669507    0.797149  
C -2.4294     -0.634474  -1.003      0.209544   -0.459371    0.00132111
C -3.79346    -0.760466  -1.02786   -0.702104    0.379698    0.165636  
C -4.59751     0.288918  -0.549177   0.231284   -0.34125    -0.208805  
N -6.01881     0.126084  -0.485441  -0.350726   -0.317687    0.0920264 
O -6.50015    -0.975184  -0.694193   0.427991    0.0895898  -0.11313   
O -6.69318     1.09062   -0.189278   0.0843485   0.325931    0.0219672 
C -4.01926     1.47579   -0.103697   0.11469    -0.137781   -0.0923528 
C -2.64523     1.58931   -0.109736   0.344457    0.109064   -0.282096  
C  2.48497    -0.289184   1.30263   -0.575155   -0.298457    0.185003  
C  3.8344     -0.157942   1.49003    0.141008   -0.199897   -1.20617   
H  7.17171    -0.469832  -1.20828    0.0261289   0.248306   -0.331546  
H  7.78881     0.815706  -0.189949   0.0438242   0.186126    0.113222  
H  6.33295     1.13522   -1.16974    0.103539   -0.245048    0.181574  
H  5.90547    -0.612651   2.54351    0.473935   -0.187788   -0.45564   
H  7.31545    -1.3574     1.68256   -0.351412    0.201225    0.00999378
H  7.29495     0.366046   2.07568    0.25813     0.146049    0.277777  
H  4.74588    -0.39305   -1.78566   -0.00956177  0.0268066   0.0977222 
H  2.37123    -0.68109   -2.05505   -0.222412    0.0926743  -0.145393  
H  0.0443788  -1.37672    0.125284  -0.632633   -0.427221    0.298725  
H  0.00797622  1.55835   -0.57874    0.387664    0.466065    0.177767  
H -1.8294     -1.49452   -1.30375   -0.0672045   0.415264   -0.00739392
H -4.27629    -1.65526   -1.39153    0.00315249 -0.00519311  0.0496948 
H -4.64877     2.27154    0.267279   0.0164494  -0.0429952  -0.0418829 
H -2.17727     2.51072    0.215829  -0.0683816  -0.104356    0.0723232 
H  1.83255    -0.249816   2.17818    0.140366    0.0580495  -0.30225   
H  4.17723     0.0086623  2.48008    0.248696    0.1143      0.467903  
36
Energy=-233.698607318 Properties=species:S:1:pos:R:3:forces:R:3
C  5.44121   1.85144   -3.3199   -0.608637   0.919645   1.15675  
N  4.65978   0.657894  -3.38986   0.560979  -0.270812  -1.67506  
C  4.75371  -0.0143146 -4.66991   0.546285  -1.35629    0.774926 
C  3.66174   0.344453  -2.53775  -0.869581   1.17081    1.30574  
C  3.07387   1.38      -1.75067  -0.364816   0.0676546  0.112685 
C  2.13291   1.10323   -0.775108  0.232176  -0.281625  -0.344877 
C  1.72104  -0.216191  -0.527796  0.230528  -0.25718    0.465087 
C  0.812143 -0.632353   0.527223  0.218468   0.151427  -0.467263 
C  0.240093  0.199915   1.41371  -0.288192  -0.322676   0.0109143
C -0.776639 -0.183936   2.36995  -0.40648    0.303077  -0.216954 
C -1.2436   -1.49268    2.62541  -0.658708   0.76882    0.561715 
C -2.32848  -1.70654    3.48054   1.64082   -0.273612  -0.892741 
C -2.91155  -0.631067   4.10524  -0.648853  -0.862107   0.159579 
N -4.07765  -0.855769   4.8884    0.160374  -0.781957  -0.0161466
O -4.3891   -2.00184    5.17886   0.188997   0.393684  -0.081323 
O -4.71133   0.124001   5.17788  -0.806937   0.711538   0.549084 
C -2.4733    0.644421   3.88668   0.861087   0.961178  -0.601705 
C -1.44452   0.888574   2.99616  -0.0757927 -1.01612    0.813811 
C  2.30476  -1.21472   -1.30868  -0.572017  -0.815145  -0.594467 
C  3.19167  -0.960843  -2.32829   0.29774    0.569956   0.169482 
H  6.49666   1.62611   -3.21369   0.244933  -0.126108  -0.503866 
H  5.16764   2.34518   -2.37769   0.269805   0.0631761 -0.146102 
H  5.23459   2.5931    -4.11381   0.220843  -0.520875   0.0142899
H  5.67783  -0.659289  -4.72863  -0.76089    0.517977   0.0103727
H  3.87028  -0.628136  -4.80045  -0.016438  -0.361306  -0.0204745
H  4.75046   0.661244  -5.49104   0.246453   0.83774   -0.550163 
H  3.29384   2.44429   -1.95063  -0.075831  -0.829631   0.154052 
H  1.6849    1.90009   -0.209321  0.0367095  0.196062  -0.0354029
H  0.574699 -1.69688    0.551042  0.129127   0.315705  -0.0115675
H  0.446972  1.26378    1.35007  -0.0121469 -0.205483   0.152667 
H -0.805215 -2.34056    2.16283   0.384802  -0.386205  -0.292073 
H -2.63061  -2.71332    3.69108  -0.295941  -0.135842   0.0154228
H -2.89721   1.46316    4.41441  -0.461334   0.409644   0.274949 
H -1.08689   1.88524    2.8948    0.142256   0.457596  -0.25417  
H  1.93091  -2.24155   -1.1844    0.365642   0.42809    0.0226156
H  3.62387  -1.73178   -2.93124  -0.0554257 -0.440807  -0.0197932
36
Energy=-232.763072133 Properties=species:S:1:pos:R:3:forces:R:3
C  3.30718   -5.03131  -1.0511     0.969597     0.643379  -1.21153  
N  1.96527   -4.58186  -1.25212   -1.09235     -1.86844    0.0117192
C  1.07205   -5.53544  -1.87899    0.44826      0.214911  -0.901413 
C  1.5808    -3.29149  -1.16543    1.11561      1.86287    0.117865 
C  2.56322   -2.26614  -1.31021   -0.076418     0.0265832 -0.33152  
C  2.25343   -0.932523 -1.11217   -0.485233    -0.267426   0.108056 
C  0.951041  -0.54175  -0.761812   0.997353    -0.700209   1.97013  
C  0.653373   0.784288 -0.163733  -0.588534     1.01055   -0.945857 
C  0.961057   1.42827   0.974854   0.367078    -1.288      0.088858 
C  0.7005     2.79261   1.42542   -0.255788     0.885731  -1.53944  
C -0.508936   3.47218   1.15787    0.995517     0.714051   0.352602 
C -0.602037   4.85546   1.33619   -0.390875    -1.40469   -0.0223339
C  0.48541    5.544     1.81603   -0.115117     0.429363  -0.27514  
N  0.42891    6.96441   1.87626   -0.155757     0.479733   1.24439  
O  0.825224   7.53031   2.88499    0.114942    -0.369336  -0.53783  
O -0.0757562  7.51261   0.932823  -0.267955     0.50898   -0.61757  
C  1.66383    4.91135   2.09492    0.570662    -1.02148    0.300773 
C  1.80191    3.55506   1.86593   -1.1651      -0.0499751  0.468978 
C  0.0037083 -1.55764  -0.627309  -1.00569      0.485639  -0.517951 
C  0.268754  -2.88245  -0.88283    0.785349    -0.194716  -0.140662 
H  3.7156    -4.75235  -0.0860025 -0.235393    -0.250623   0.383321 
H  3.90627   -4.46708  -1.77849    0.583278    -0.261888  -0.111742 
H  3.46854   -6.09722  -1.29778   -0.368039     0.594993   0.503401 
H  0.757461  -5.19701  -2.90852    0.275916    -0.275751   0.840089 
H  1.60396   -6.47687  -1.95      -0.000694796 -0.143443  -0.321031 
H  0.203155  -5.74622  -1.30346   -0.894047     0.0727823  0.538267 
H  3.5842    -2.49893  -1.66306   -0.752766     0.064271   0.426902 
H  3.00244   -0.173569 -1.24922    0.184304     0.0790808  0.0442996
H  0.0799487  1.2956   -0.938264  -0.261247     0.636387   0.368269 
H  1.57261    0.925808  1.71795    0.158966    -0.377064  -0.149803 
H -1.36558    2.96258   0.795208  -0.385033    -0.493056  -0.17045  
H -1.54556    5.33622   1.16935   -0.0984698    0.263485  -0.167986 
H  2.4814     5.44443   2.51437    0.474741     0.477695   0.0994778
H  2.71132    3.08235   2.15058    0.483588    -0.32924   -0.126269 
H -1.03773   -1.26012  -0.436318   0.502803    -0.196351   0.183918 
H -0.467514  -3.65321  -0.790518  -0.433453     0.0412026  0.0372203
36
Energy=-232.642276019 Properties=species:S:1:pos:R:3:forces:R:3
C -0.872726 -3.49153    -3.87372   0.952255  -0.685385   0.387577  
N -1.54558  -2.65279    -2.93183  -1.49087   -0.164408  -0.444716  
C -2.99251  -2.65196    -3.0125    0.0548467  0.7028    -0.896734  
C -0.930292 -1.64426    -2.28015   1.90475    1.00819   -0.179101  
C  0.317598 -1.16022    -2.77605  -0.177808   0.349969  -0.100114  
C  1.05351  -0.213569   -2.08611  -0.310415   0.231105   0.398175  
C  0.591078  0.307329   -0.866894  0.496919  -2.13132    2.024     
C  1.44964   0.911777    0.222316 -0.293368   1.4073    -1.89341   
C  1.96369   0.599435    1.42396  -0.532429  -0.159112  -1.62542   
C  2.84001   1.48236     2.16614   0.583165  -0.253316   0.460483  
C  3.33212   2.7508      1.78532   0.284403  -0.554492   0.968274  
C  4.25669   3.4253      2.5879   -1.04891   -0.361134  -0.980063  
C  4.65163   2.85949     3.77565   0.398802   0.196568  -0.0692109 
N  5.68235   3.48716     4.52925  -0.391264   0.880428   1.09033   
O  5.44955   3.82415     5.68124   0.099525  -0.465228  -0.481223  
O  6.71063   3.70071     3.94415   0.701882   0.124089  -0.285091  
C  4.1831    1.63986     4.17526  -0.727604  -0.883371  -0.0431882 
C  3.31813   0.923466    3.36927  -0.0669824  1.27893   -0.0356321 
C -0.631787 -0.175868   -0.399262 -0.815464   0.556393   0.308877  
C -1.41393  -1.06604    -1.09677   0.227548  -0.303804  -0.669088  
H -1.59145  -4.12988    -4.3757    0.0615445  0.237414  -0.381193  
H -0.266327 -4.17964    -3.26944   0.311364  -0.116753  -0.120319  
H -0.164129 -3.00605    -4.57032  -0.734731  -0.0692184  0.0562146 
H -3.39028  -1.65567    -3.36268   0.3012    -0.817524   0.271981  
H -3.27654  -3.42663    -3.71498  -0.250683   0.110382  -0.247994  
H -3.46901  -2.91289    -2.09845  -0.265818  -0.0259948  0.998776  
H  0.696804 -1.46856    -3.76712  -0.266961   0.11512    0.864895  
H  1.97972   0.15516    -2.48859   0.22834   -0.0591815 -0.0764886 
H  1.5984    1.91155    -0.188141  0.64439    0.365581   0.601774  
H  1.8503   -0.412363    1.80089  -0.114477   0.213735   0.0974679 
H  3.03629   3.21338     0.877822 -0.310052   0.16282   -0.510971  
H  4.57668   4.40595     2.29611   0.271939   0.138027  -0.0533797 
H  4.45479   1.23546     5.11928   0.364682  -0.202154   0.547569  
H  2.92465   0.00600519  3.73662  -0.0993951 -0.531492  -0.00683544
H -1.04632   0.28365     0.509913  0.284026  -0.444751  -0.27955   
H -2.35702  -1.42071    -0.736958 -0.274351   0.149793   0.303332  
36
Energy=-232.318624597 Properties=species:S:1:pos:R:3:forces:R:3
C  5.17812   0.0726067 -3.94168    1.44112     0.903107  -0.456716  
N  4.33525   1.14204   -3.49992   -0.414444    0.620392  -0.44473   
C  4.49569   2.43562   -4.1331     0.984404   -0.754231  -0.692419  
C  3.63981   1.06508   -2.3463    -0.0539817  -1.25432    1.77915   
C  4.06978   0.149025  -1.33962    0.0279818   0.380177   0.363773  
C  3.33155  -0.0621174 -0.188896  -0.428637    0.370491   0.103821  
C  2.12679   0.625704   0.0282057 -2.25971    -1.06384   -1.76902   
C  0.971442  0.17388    0.900602   2.1756      0.672325   1.14162   
C -0.285574 -0.289404   0.795516   2.49367    -0.325097  -0.0167969 
C -1.00731  -0.749177   1.97674   -1.28502    -0.124435  -0.377428  
C -0.585362 -1.22098    3.23987   -0.864345    0.286635  -0.655787  
C -1.51937  -1.65016    4.18716    1.09        0.674349  -0.656013  
C -2.85856  -1.56893    3.89244    0.288366   -0.952808   0.00640515
N -3.77869  -2.13052    4.82106   -1.0972     -0.526036  -0.0431412 
O -4.33259  -3.19054    4.56734    0.601808    0.714267  -0.0419857 
O -3.98853  -1.46066    5.79705   -0.160303    0.214959   0.96649   
C -3.29603  -1.10549    2.68391    0.0476355   0.277681  -1.02842   
C -2.39121  -0.735873   1.70631    0.119381    0.0327892  1.47208   
C  1.72389   1.51881   -0.965574  -0.20074     1.05326    0.0505654 
C  2.47091   1.79626   -2.08613    0.611995   -0.409138  -0.0501039 
H  5.37447  -0.671936  -3.17804   -0.476478   -0.17637   -0.339224  
H  6.14334   0.574289  -4.09348    0.443      -0.340475  -0.280793  
H  4.91714  -0.370024  -4.92097   -0.381568    0.133977   0.551987  
H  5.57234   2.77217   -4.10158   -0.824503   -0.304359  -0.0488735 
H  4.17223   2.34019   -5.16292    0.228414    0.0794242 -0.548543  
H  3.88264   3.19738   -3.71533   -0.290025    0.36523    0.688749  
H  5.0471   -0.361606  -1.41169   -0.818447    0.363107   0.0662506 
H  3.68489  -0.73898    0.567949   0.0731167  -0.232509   0.0575891 
H  1.3901    0.388265   1.88494   -0.671618   -0.495336   0.633266  
H -0.674953 -0.544412  -0.185311  -0.202754    0.252489   0.257868  
H  0.442048 -1.28526    3.49552    0.660905    0.0704082 -0.0190954 
H -1.17192  -1.95925    5.15305   -0.00986405 -0.246771   0.168939  
H -4.33421  -0.998135   2.48596   -0.681175   -0.138838  -0.0637905 
H -2.76407  -0.322325   0.799965  -0.0746646   0.0525143 -0.498764  
H  0.827576  2.12579   -0.771181   0.279674   -0.463253  -0.263474  
H  2.16073   2.49304   -2.83644   -0.371604    0.29023   -0.0134333 
36
Energy=-231.384334115 Properties=species:S:1:pos:R:3:forces:R:3
C  4.79877   1.03776  -4.11064   1.66122   -0.39396   -0.752635  
N  5.09505   0.95815  -2.71205   0.514527   0.655045   0.327772  
C  6.47391   1.10559  -2.29117   0.162072  -0.653325  -0.990181  
C  4.19942   0.458975 -1.83508  -1.87891   -1.07939    0.0503921 
C  3.16062  -0.392991 -2.31726   0.16777   -0.366355   0.3232    
C  2.14502  -0.837221 -1.48964   0.147354   0.20637    0.476658  
C  2.10489  -0.462826 -0.136904 -0.754213   2.63802   -0.451027  
C  0.860499 -0.484071  0.700756 -0.613482  -1.83523    0.705073  
C -0.195695  0.303593  0.964961 -1.48496    2.47306   -2.06242   
C -1.66781   0.210973  1.44571   3.04241   -2.67345    2.04647   
C -2.49741   1.07319   2.19703   0.431917  -0.943967  -0.315399  
C -3.47557   0.554182  3.05013   0.607392   0.828909  -1.19854   
C -3.65106  -0.806443  3.11921  -0.17279   -0.0382989  0.537373  
N -4.5572   -1.33503   4.08042  -1.0215    -0.482756  -0.533518  
O -5.27594  -2.27237   3.76473   0.593194   0.260938   0.100402  
O -4.595    -0.764509  5.13794  -0.108315   0.267141   0.866554  
C -2.87178  -1.66375   2.39502   0.532244  -0.400716  -1.1413    
C -1.8551   -1.17882   1.59362  -1.9435     0.236656   0.264293  
C  3.13005   0.368218  0.316949  0.414317  -0.320971   0.968097  
C  4.18605   0.76962  -0.466886 -0.0605661 -0.256071  -0.75973   
H  4.09332   0.285045 -4.445    -0.231856   0.433902  -0.00717126
H  5.75287   0.746044 -4.56996  -0.098079   0.0645565 -0.561286  
H  4.57575   2.04619  -4.5061   -0.292155  -0.328007   0.546533  
H  6.98841   0.10504  -2.2039   -0.389411   0.760239  -0.0943615 
H  6.97635   1.7116   -3.03587   0.290003  -0.0485756 -0.201589  
H  6.58737   1.63409  -1.3755   -0.137503   0.240308   0.82349   
H  3.17924  -0.789048 -3.3487   -0.10133    0.350032   0.846929  
H  1.38503  -1.49747  -1.86683  -0.170874  -0.0382977 -0.161651  
H  0.941713 -1.46118   1.17911  -0.721932  -0.184296   0.471001  
H -0.290131  1.25299   0.446887  1.23477    0.550513  -0.39439   
H -2.38834   2.12741   2.15483   0.246039   0.646351  -0.109372  
H -4.12021   1.23346   3.57189  -0.0643724  0.0516299  0.282148  
H -3.05021  -2.71076   2.41627  -0.14385   -0.656559   0.298056  
H -1.3071   -1.86781   0.99655   0.414502  -0.221008  -0.0877037 
H  3.15843   0.600754  1.39153  -0.136131   0.153552  -0.554821  
H  4.97525   1.39578  -0.106652  0.0660032  0.104006   0.44265   
36
Energy=-233.078971423 Properties=species:S:1:pos:R:3:forces:R:3
C  4.84371   0.585845  -4.21886    -1.40316   -0.0893367  -0.0765504
N  5.12309   0.439313  -2.82574     1.69031   -0.047419    0.101301 
C  6.52339   0.235333  -2.51332     0.161046  -0.177407   -1.17772  
C  4.19851   0.132854  -1.89213    -2.0833    -0.789477   -0.108891 
C  2.95604  -0.432692  -2.30908     0.108411  -0.359952    0.0341136
C  1.92479  -0.655766  -1.41437     0.413375   0.324611    0.248989 
C  2.06977  -0.332364  -0.0556736  -0.602979   1.60759    -1.13306  
C  0.908507 -0.230558   0.85045    -0.164534  -0.976757    0.960629 
C -0.252585  0.445293   0.821177    0.649775   0.459167   -0.901451 
C -1.42381   0.403739   1.69132     0.141608  -1.57177     0.742779 
C -1.33584   0.241227   3.09203    -1.10748   -0.272068   -0.530437 
C -2.4679   -0.0899067  3.84216     1.26325    0.864825   -0.316671 
C -3.67955  -0.214902   3.20721    -0.0427025 -0.196811    0.671571 
N -4.80299  -0.654914   3.96086    -0.0845593  0.451195    1.05303  
O -4.9983   -0.171893   5.06693     0.212067  -0.17429    -0.519713 
O -5.46724  -1.52417    3.46241    -0.680792  -0.495239   -0.332481 
C -3.79681  -0.0513689  1.85584     0.483961   0.240978   -1.05606  
C -2.68149   0.212554   1.0829      0.260777   0.740758    0.986999 
C  3.29207   0.217109   0.333696    0.226163  -0.584975    1.1243   
C  4.35538   0.387479  -0.521289   -0.284504  -0.0752438  -0.790832 
H  5.38085   1.43266   -4.63168     0.504723  -0.154231   -0.0983902
H  3.78459   0.866984  -4.29374     0.086554  -0.00303417 -0.0919458
H  4.95011  -0.332199  -4.82625     0.393745   0.284291    0.216878 
H  6.92637  -0.68303   -3.03067    -0.310591   0.745521    0.372855 
H  7.06503   1.11174   -2.84917     0.389749   0.125114   -0.363145 
H  6.72496   0.162294  -1.47184    -0.126653  -0.328383    0.732069 
H  2.80765  -0.783873  -3.34626     0.208579   0.393778    0.716621 
H  1.0053   -1.10451   -1.74448    -0.15067   -0.0149388  -0.114804 
H  1.10234  -0.941386   1.65501    -0.447549   0.224377    0.459946 
H -0.454352  1.11419   -0.00980995  0.295161  -0.0525713  -0.309951 
H -0.414173  0.341096   3.60742     0.637888   0.104691    0.0942533
H -2.37949  -0.16113    4.90814    -0.118894  -0.201932    0.232856 
H -4.74669  -0.0989716  1.38257    -0.605337  -0.22705    -0.196898 
H -2.8159    0.394603   0.0435208   0.107468  -0.0843702  -0.566123 
H  3.45023   0.396834   1.40714    -0.118395   0.178816   -0.519785 
H  5.29389   0.796867  -0.210991    0.0974959  0.131548    0.455722 
36
Energy=-232.3072528 Properties=species:S:1:pos:R:3:forces:R:3
C  4.12456   -3.27433   -3.72466   -0.505058  -1.13351   -0.10454   
N  3.40963   -2.03611   -3.75832    0.232529   0.341388  -0.823034  
C  3.43274   -1.33406   -5.02561   -0.988209   0.84801    0.436401  
C  3.07167   -1.37421   -2.63223    0.523364  -0.180714   1.74822   
C  3.72851   -1.70899   -1.40997    0.0585105  0.446356   0.227933  
C  3.34242   -1.15249   -0.20375   -0.555129   0.362612   0.301573  
C  2.28467   -0.230968  -0.143423  -3.70288    0.440885  -0.370876  
C  1.26436    0.229305   0.915229   3.46969   -0.288225   1.28252   
C  0.221636   1.07597    0.955706   0.154069   0.174115  -0.993945  
C -0.501358   1.68245    2.07021    0.276196  -1.56589    1.14461   
C  0.138897   2.13571    3.24527   -1.17726   -0.18084    0.194886  
C -0.603654   2.42357    4.39404    1.24731    0.25982   -1.25975   
C -1.9713     2.30121    4.35612    0.365242   0.131563   0.979493  
N -2.70024    2.49704    5.56192    0.603211   0.285472   0.426614  
O -2.13161    2.97915    6.53097   -0.193449  -0.125007  -0.443582  
O -3.8427     2.12298    5.55008   -1.11225   -0.130815   0.330298  
C -2.61845    1.87688    3.23014   -0.013238  -0.275474  -1.3459    
C -1.90222    1.5241     2.1016     0.493194   1.08849    0.446665  
C  1.65634    0.0859299 -1.34855    0.304406   0.822826  -1.50084   
C  2.06264   -0.401375  -2.56844    0.351397  -0.396099   0.00832875
H  4.73756   -3.36899   -4.61421    0.501582   0.0702174  0.204805  
H  3.34996   -4.04454   -3.83933    0.0558914 -0.405354   0.102584  
H  4.66591   -3.53465   -2.7961    -0.11212    0.468333  -0.758753  
H  2.43569   -0.861978  -5.26324    0.993297  -0.495454   0.226021  
H  4.19654   -0.567388  -4.97003    0.08528    0.616598  -0.0677379 
H  3.72107   -1.95993   -5.83541   -0.103494  -0.741557  -0.510013  
H  4.61868   -2.36367   -1.40051   -0.779386   0.51695    0.0468318 
H  3.86559   -1.40013    0.702215   0.136548  -0.168007   0.163437  
H  1.73589   -0.0954263  1.84387   -0.630779   0.213749   0.610719  
H -0.269673   1.35459    0.0285308  0.0639387  0.0015411 -0.168302  
H  1.1924     2.24717    3.29781    0.633407  -0.0127212 -0.20316   
H -0.0953479  2.80954    5.25536   -0.0310791 -0.0731048  0.325573  
H -3.6794     1.83562    3.19544   -0.631257  -0.150254   0.17631   
H -2.43889    1.25645    1.22304   -0.137084  -0.365365  -0.443137  
H  0.883347   0.868041  -1.32905    0.422736  -0.697732  -0.280457  
H  1.58359   -0.142133  -3.4893    -0.299126   0.297196  -0.109793  
36
Energy=-232.273879273 Properties=species:S:1:pos:R:3:forces:R:3
C  6.98355  -0.681786  -0.421471  -0.535699  -0.951904   -0.80878    
N  6.02902   0.307862  -0.0325864  1.35718    1.13555     0.387549   
C  6.6157    1.49725    0.55094    0.183511   0.57474    -1.28554    
C  4.72023   0.0449687  0.163217  -1.01166   -1.66407     0.220156   
C  4.30587  -1.30961    0.33888   -0.094187   0.0599423   0.228155   
C  2.9685   -1.65327    0.422856  -0.827075   0.318282   -0.154837   
C  1.96782  -0.671744   0.339638  -1.61899    2.34978    -1.35547    
C  0.475133 -0.556678  -0.0143092  1.53212   -3.06273     1.47956    
C -0.465364  0.360746   0.267761   1.16787   -0.949933   -2.15794    
C -1.85869   0.126155  -0.133891  -0.565354   1.07066     0.81833    
C -2.50952  -0.477386  -1.23312   -0.0299768  0.520571    0.985452   
C -3.90485  -0.486408  -1.31624    1.39297   -0.496621    0.0455139  
C -4.64064   0.0622051 -0.294224  -0.37018   -0.159847   -0.501367   
N -6.05372   0.144796  -0.436034  -0.586272  -1.03884    -0.358168   
O -6.67909  -0.869167  -0.711047   0.394164   0.415262    0.0805856  
O -6.5353    1.2402    -0.319996  -0.451106   0.684886    0.268195   
C -4.0386    0.641723   0.786707   0.902541   0.478505    0.637152   
C -2.66053   0.72115    0.861858  -1.09631   -0.892833   -0.662536   
C  2.39202   0.646971   0.170508   0.843491   1.24143     0.843026   
C  3.71442   1.02315    0.15058    0.390814  -0.475314   -0.136603   
H  7.91265  -0.206176  -0.715757   0.159093  -0.00954264  0.404272   
H  6.59545  -1.12716   -1.34743    0.0139606 -0.233738   -0.00634993 
H  7.13198  -1.52814    0.274729   0.228158   0.564375    0.0645292  
H  7.53302   1.81846   -0.022461  -0.964862  -0.289714    0.487      
H  5.87634   2.28925    0.531752   0.116156   0.303232   -0.190187   
H  6.8726    1.37729    1.57576    0.467627  -0.389621    0.991273   
H  5.044    -2.11738    0.493047  -0.500069   0.681867   -0.283471   
H  2.67822  -2.67661    0.578795   0.0299444 -0.255427    0.000631969
H  0.178851 -1.56363   -0.311659  -0.611367   0.212277   -0.243926   
H -0.159643  1.37246    0.516036  -0.575113  -0.25576     0.449119   
H -1.96478  -0.915719  -2.03073    0.517425  -0.238767   -0.372002   
H -4.37083  -0.992113  -2.13863   -0.208542   0.0631194  -0.202833   
H -4.61672   1.0163     1.5954    -0.493975   0.329807    0.36243    
H -2.22275   1.12323    1.74401    0.288827   0.305333    0.288308   
H  1.62455   1.43455    0.188212   0.825924  -0.345666   -0.275158   
H  4.03055   2.03864    0.0343005 -0.271039   0.400704   -0.046074   
36
Energy=-233.074864134 Properties=species:S:1:pos:R:3:forces:R:3
C  0.190943   5.38815   2.13188  -1.25134   -0.396803   -1.02226    
N  1.32151    4.54412   1.9087    1.10176    1.38885     0.676012   
C  2.58637    5.25088   1.91658   0.832211  -1.26033     0.176925   
C  1.25808    3.29074   1.4133   -1.53229   -0.963144   -0.904274   
C  0.0892665  2.88757   0.700019  0.199355  -0.190496   -0.171678   
C -0.0857366  1.58317   0.273854  0.548394  -0.591943   -0.113866   
C  0.890328   0.60665   0.529566  1.01641   -0.0869415   0.91991    
C  1.03435   -0.841137  0.268488 -1.91072    0.0615255  -0.87616    
C  0.926828  -1.33627  -0.976121 -0.16627   -0.0492607   0.146985   
C  0.917825  -2.7326   -1.36384   1.01353   -0.409771    0.143526   
C  0.672483  -3.81357  -0.487808  0.402022  -0.36357    -1.0823     
C  0.870729  -5.13103  -0.910816 -0.751176   1.34485     0.810548   
C  1.26752   -5.36697  -2.20455   0.730424  -0.559601    0.0933837  
N  1.59415   -6.70072  -2.57742  -0.123083   0.115036   -1.03533    
O  2.33726   -6.89837  -3.52798  -0.230461   0.258142    0.490627   
O  1.04191   -7.56117  -1.945    -0.160801  -1.11927     0.519669   
C  1.50041   -4.34191  -3.07732   0.0640324  1.34343    -0.324203   
C  1.37421   -3.02853  -2.66484  -0.919816  -0.784093    0.41953    
C  2.02702    1.01993   1.22576   0.970216   0.272394   -0.000399841
C  2.25583    2.3225    1.60208  -0.570044   0.432707    0.106018   
H -0.0950105  5.41737   3.17754   0.288121   0.368907    0.351448   
H -0.655695   4.90364   1.62707  -0.0769405  0.41336     0.248414   
H  0.271519   6.39288   1.67683   0.23974   -0.404161    0.415897   
H  3.38726    4.67416   2.46375  -0.729653   0.617222   -0.52566    
H  2.88783    5.40934   0.887859  0.460613  -0.110825   -0.395387   
H  2.5097     6.22324   2.34     -0.262556   0.549052    0.671012   
H -0.67695    3.62363   0.396336  0.53733   -0.64555     0.287472   
H -0.962711   1.30533  -0.282502 -0.19946    0.00469529 -0.0888218  
H  1.07286   -1.52054   1.12118   0.190641   0.37031    -0.173652   
H  0.937558  -0.653097 -1.81982  -0.156107   0.057796    0.161776   
H  0.35697   -3.65876   0.512964 -0.22596    0.271423    0.526713   
H  0.632108  -5.93154  -0.238917  0.170132  -0.276365    0.0829211  
H  1.75642   -4.53704  -4.0897    0.329685  -0.280328   -0.535348   
H  1.50314   -2.25597  -3.38459   0.210589   0.477996   -0.207287   
H  2.83628    0.287214  1.35932  -0.415697   0.368244    0.151679   
H  3.1369     2.63306   2.12358   0.377183  -0.22348     0.0561645  
36
Energy=-232.637959893 Properties=species:S:1:pos:R:3:forces:R:3
C  6.25385   1.66087    2.39998    0.980805     1.15194     0.182889 
N  5.09476   2.30345    1.85754    0.197131     0.622529   -0.148445 
C  4.9115    3.70894    2.15796    0.519742     0.105931   -1.34456  
C  4.05407   1.57223    1.40734   -0.850415    -1.95898     0.0641574
C  3.92742   0.215358   1.83196   -0.0908231    0.208801    0.0926678
C  2.95363  -0.618666   1.31248   -0.785812     0.0360585  -0.753963 
C  2.04972  -0.152155   0.344497  -0.145229     1.17182    -1.14064  
C  0.970738 -0.658016  -0.576329   0.567065    -2.10401     1.75179  
C -0.335115 -0.679874  -0.260047   1.22367      0.487228   -1.19961  
C -1.31629  -1.31349   -1.12381   -1.15082      0.455518    0.160337 
C -1.21406  -1.76506   -2.45864   -0.811837     0.0653098   0.802333 
C -2.32818  -2.29121   -3.11882    1.29169      0.125297    0.506109 
C -3.51744  -2.40417   -2.44076    0.0462268    0.0221059  -0.373424 
N -4.67452  -2.83478   -3.14763   -0.259249    -1.39039    -0.626818 
O -4.80687  -4.02608   -3.38869    0.142041     0.642364    0.216216 
O -5.42798  -1.97125   -3.51082   -0.521411     0.42487    -0.0638323
C -3.64247  -1.98708   -1.14573    0.334739     0.457226    0.909307 
C -2.57343  -1.40391   -0.491432   0.103589    -0.942696   -0.991257 
C  2.18731   1.17748   -0.0563602 -0.393728     1.10387     0.309185 
C  3.10244   2.0454     0.491295   0.681795    -0.324985    0.301245 
H  6.11586   1.40877    3.44566   -0.0117329   -0.560203    0.295257 
H  6.99379   2.47255    2.4065     0.310298    -0.18667     0.0278264
H  6.71561   0.84383    1.81494   -0.848542     0.279962    0.204182 
H  5.67397   4.34433    1.62098   -0.647378    -0.525902    0.424763 
H  3.91316   3.99835    1.85166   -0.000634095  0.134041   -0.214467 
H  4.95793   3.91873    3.19934    0.345388     0.0277408   1.06754  
H  4.5536   -0.188718   2.64787   -0.31107      0.381963   -0.741381 
H  2.86019  -1.63071    1.66297    0.049353    -0.194279    0.102412 
H  1.33532  -1.25013   -1.41695   -0.0999917    0.193961    0.119195 
H -0.694164 -0.0499565  0.548008  -0.00122062  -0.497259    0.0416739
H -0.305281 -1.69725   -3.00139    0.602447     0.0886596  -0.180368 
H -2.20878  -2.66811   -4.11527   -0.114194     0.0376276  -0.270245 
H -4.55186  -2.12675   -0.614681  -0.664076     0.00480949  0.182432 
H -2.68573  -1.14612    0.534457   0.00491457   0.304782    0.416355 
H  1.43499   1.58016   -0.750232   0.544295    -0.11069     0.187217 
H  3.19173   3.06739    0.187561  -0.237032     0.261642   -0.316094 
36
Energy=-233.240514401 Properties=species:S:1:pos:R:3:forces:R:3
C  1.52412   -2.61139   4.9525    -0.201894   1.1338     0.580114   
N  1.33888   -3.22438   3.68346   -0.95336   -0.841683   0.220926   
C  1.66927   -4.63528   3.60021    0.480447   0.669893   1.542      
C  1.31022   -2.48293   2.51954    1.18988    0.935802  -1.93802    
C  0.210557  -1.71623   2.10886   -0.318859  -0.353295   0.664099   
C  0.177149  -0.894377  0.99779    0.280686  -0.591695   0.594137   
C  1.2969    -0.788969  0.175409  -0.140127  -0.0116627  0.762725   
C  1.3843     0.115396 -0.917265   0.62133   -0.0422073 -0.609845   
C  0.646713   1.19531  -1.16417   -0.43436    0.188681  -0.255718   
C  0.782664   2.12747  -2.25294   -0.156513   0.590535  -0.0561375  
C  1.55083    1.93399  -3.41802   -0.077029  -0.769271   0.960403   
C  1.59755    2.87118  -4.39137   -0.0760281  1.5551    -0.252275   
C  0.872077   4.08251  -4.278      0.112409  -0.619536   0.000685274
N  0.991197   5.07333  -5.30416    1.0139    -0.168355  -0.0275919  
O  1.84295    4.86802  -6.17361   -0.920708   0.255549   0.494147   
O  0.334948   6.09064  -5.19572   -0.0503191 -0.155178  -0.209517   
C  0.105578   4.29316  -3.13735   -0.616262   0.501675   0.317737   
C  0.0953282  3.35657  -2.13134    0.43756   -0.820126  -0.486552   
C  2.42606   -1.52987   0.547709  -0.437316  -0.959526   0.371358   
C  2.43993   -2.40602   1.61623   -1.7834     0.905061   0.846658   
H  2.59969   -2.47848   5.10476    0.255372  -0.105292   0.50436    
H  1.07925   -3.16535   5.82248    0.267966   0.373566  -0.981412   
H  1.12027   -1.57664   4.92163   -0.0751753 -0.6011     0.129505   
H  2.30752   -4.72657   2.76749    0.933189  -0.740369  -0.85437    
H  2.15618   -4.98195   4.56051   -0.336211   0.372122  -1.11949    
H  0.778702  -5.20725   3.44905   -0.643862  -0.493464  -0.0960381  
H -0.699167  -1.80617   2.68965    0.0548021  0.112005   0.165915   
H -0.747519  -0.385045  0.826834  -0.146919   0.255087  -0.365745   
H  2.20552   -0.052394 -1.57782    0.588932  -0.233595  -0.336253   
H -0.164086   1.39212  -0.502727  -0.468265   0.329102   0.429037   
H  2.13075    1.02852  -3.52793   -0.0676136 -0.0190928 -0.00466587 
H  2.28712    2.79103  -5.20373    0.0367303 -0.185383  -0.481517   
H -0.533496   5.16792  -2.96042    0.590636  -0.160144  -0.52808    
H -0.445853   3.54124  -1.23234   -0.32572    0.11986    0.342638   
H  3.29852   -1.48524  -0.0561473  0.569237   0.174641  -0.389982   
H  3.33787   -2.87777   1.89859    0.796863  -0.601503   0.0667642  
36
Energy=-230.824552138 Properties=species:S:1:pos:R:3:forces:R:3
C  6.67547  -1.53664   1.02292     0.542154  -0.64916    0.856107  
N  5.76424  -1.91433  -0.00260584  0.152851  -0.590026  -0.363604  
C  6.35186  -2.29934  -1.27282    -1.17444   -0.755473   0.529395  
C  4.46572  -1.44684   0.0214446  -2.10843    1.8577    -0.73452   
C  3.45863  -1.98029   0.838108    0.851804  -0.418937  -0.276109  
C  2.17359  -1.4838    0.953033   -0.652086   0.775865  -0.372281  
C  1.78849  -0.369253  0.210908    0.844256   3.27077   -1.09206   
C  0.77189   0.817418  0.063535   -1.81301   -3.03567    2.43415   
C -0.399223  0.475135 -0.468017   -2.05211   -2.6763    -1.11793   
C -1.83434   0.810045 -0.3316      1.16612    3.31111    0.430653  
C -3.08834   0.168024 -0.347191    2.03655   -0.922083  -0.371938  
C -4.23207   0.856992 -0.134761   -0.669891   1.67495   -0.0334941 
C -4.21227   2.25106   0.115553    0.3517    -0.443594   0.00666691
N -5.44054   2.96851   0.276264   -0.747944  -0.856192  -0.403413  
O -6.43912   2.28238   0.512172    0.737913   0.791508  -0.0175663 
O -5.44924   4.16588   0.0674846   0.0712806 -0.226113   0.319627  
C -2.98521   2.90436   0.137629    0.296509   0.935658   0.167332  
C -1.82891   2.2078   -0.1215     -1.35076   -0.3525     0.282078  
C  2.7622    0.206648 -0.615382    1.78935   -1.59631   -0.43617   
C  4.02477  -0.328362 -0.786456    0.174989  -1.31715    1.68095   
H  6.17263  -1.69983   1.98116     0.0536413  0.403233   0.0703803 
H  7.10152  -0.498027  0.985432   -0.394298  -0.610405  -0.16822   
H  7.50104  -2.28036   1.01481    -0.177279   0.576754  -0.0172931 
H  7.36835  -2.0293   -1.21856     1.24546   -0.0199827 -0.341035  
H  6.20568  -3.40745  -1.44647     0.289537   0.936174   0.167287  
H  5.86904  -1.7681   -2.06516    -0.226012   0.22438   -0.718655  
H  3.69762  -2.87799   1.3949      0.0387344  0.113245   0.146085  
H  1.52916  -2.01793   1.61867    -0.509493   0.0798497  0.199703  
H  0.752847  1.6286    0.756739    0.718601   0.309108   0.444541  
H -0.404404 -0.346459 -1.14521     0.661336  -1.34698   -0.319237  
H -3.14026  -0.891749 -0.553195    0.0619446 -0.0581632  0.0163889 
H -5.18748   0.403401 -0.287397   -0.333375  -0.286275   0.233161  
H -2.84187   3.96814   0.367298   -0.685978  -0.409023  -0.175712  
H -0.89378   2.71685  -0.161128    0.21844    0.341083   0.068975  
H  2.50836   1.05264  -1.20503    -0.0296179  0.603469  -0.331929  
H  4.74246   0.188276 -1.35792     0.621555   0.365488  -0.762316  
36
Energy=-232.683802198 Properties=species:S:1:pos:R:3:forces:R:3
C  5.18761     3.94814   0.0362037  0.349546  -0.356752    -1.00192   
N  4.27574     3.71745   1.10208   -0.548465   1.10094     -0.00417828
C  4.67213     4.19416   2.41447    0.804319   0.721331    -1.22117   
C  3.31866     2.72619   1.0203    -0.850415  -2.38206      0.572527  
C  2.14697     2.8329    0.257739   0.34861    0.90553      0.0320878 
C  1.21109     1.83066   0.0826227  0.931353   0.556032     0.34279   
C  1.39004     0.594797  0.700599   0.415803   1.16924     -1.51036   
C  0.53515    -0.485327  0.309048  -0.0785439 -1.42669      1.30707   
C  0.00800821 -0.91849  -0.833625   0.967142   0.115226    -0.115652  
C -0.690439   -2.1613   -1.08761   -1.2385     0.0386598   -0.0910532 
C -0.520562   -3.4173   -0.472347   0.764578   1.45279      0.335714  
C -1.3637     -4.4431   -0.726849  -1.05344   -0.826769    -1.44757   
C -2.45301    -4.29233  -1.61968    1.06735    0.202342    -0.0699301 
N -3.25527    -5.42784  -1.96774   -1.27249   -0.000992134  1.21806   
O -4.47207    -5.25309  -1.85612    0.955069  -0.23899     -0.611523  
O -2.72065    -6.49647  -2.19037   -0.0532337  0.52021     -0.110582  
C -2.64059    -3.0604   -2.23624   -0.636846   0.269327    -0.400421  
C -1.7559     -2.03356  -2.00759    0.668976  -0.48865      0.740959  
C  2.55102     0.43451   1.46804   -0.301711   0.661866     0.420887  
C  3.45202     1.4556    1.7029    -0.840562   1.29729     -1.69344   
H  6.18151     3.66519   0.396484   0.345974   0.29612     -0.158199  
H  5.2087      4.99815  -0.362126  -0.140764  -0.758158     0.397032  
H  4.98242     3.23735  -0.792916  -0.112743   0.600523     0.290145  
H  4.92612     3.33258   2.96428    0.679664  -0.725903     1.27281   
H  5.53355     4.92174   2.32503   -0.890401  -0.934818     0.0806907 
H  3.85119     4.69994   2.87639   -0.548076   0.374067     0.369838  
H  1.94075     3.79268  -0.199764   0.152534   0.00359073  -0.152985  
H  0.370113    2.08451  -0.527275  -0.398359  -0.297993    -0.116904  
H  0.368306   -1.10035   1.1651    -0.245208  -0.879481     0.597049  
H  0.182364   -0.329947 -1.7036    -0.0648195  0.461595    -0.652294  
H  0.311289   -3.57137   0.200364  -0.0120459  0.0944966    0.0499223 
H -1.15512    -5.43061  -0.375883  -0.0365279 -0.329273     0.373653  
H -3.47324    -2.81184  -2.90694    0.290075  -0.685688     0.27542   
H -1.86508    -1.10715  -2.52239   -0.173356   0.404259    -0.196912  
H  2.72238    -0.489026  1.96356    0.0931924 -0.714129     0.1872    
H  4.34701     1.25905   2.22149    0.662322  -0.199084     0.691236  
36
Energy=-231.877354557 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74584  -0.527083  0.21888    0.023169    0.970644   -0.730582  
N  5.84107  -1.35982   0.932002   0.500565   -0.0254275   1.12693   
C  6.35012  -2.65644   1.34011   -0.82917    -0.0264402  -1.96733   
C  4.47583  -1.1724    0.852841  -2.32424    -0.603505   -1.0421    
C  3.78824  -0.148039  1.51891    0.885206   -0.0860116   0.49745   
C  2.4384    0.123114  1.39467    1.0984     -0.520494   -0.0844627 
C  1.64424  -0.661135  0.560677   1.3746      2.19097    -0.34778   
C  0.344888 -0.111624  0.228383  -1.85092    -1.65047    -0.353973  
C -0.1948    1.00029  -0.265174   1.58926     2.92427    -1.24056   
C -1.48526   1.51345  -0.77961   -1.12689    -2.97976     1.72241   
C -1.98464   2.59619  -1.53009    2.19456    -0.419996    0.467612  
C -3.30695   2.72593  -1.78029   -1.50228    -0.478798    0.735196  
C -4.24057   1.77505  -1.30003    0.602947    0.796652    0.221978  
N -5.64083   2.02514  -1.47799   -0.16432    -1.53299    -0.894194  
O -6.38118   1.05883  -1.27377    0.324947    1.05097     0.156984  
O -5.9908    3.08266  -1.96433   -0.00820317 -0.0755259   0.426561  
C -3.76912   0.697283 -0.559004  -0.451467   -0.876964    0.344364  
C -2.42923   0.592699 -0.270675  -0.885122    0.822496   -0.948189  
C  2.28625  -1.69401  -0.134685   0.0407763  -0.182913    0.735865  
C  3.61944  -2.01235   0.0409096  0.498628    1.95096     1.14181   
H  7.0058   -1.04435  -0.709852   0.532739    0.0210844  -0.204677  
H  7.67999  -0.245523  0.775402  -0.881567   -0.329433   -0.279438  
H  6.21829   0.391818 -0.115896   0.352031   -0.332013    0.458244  
H  5.96441  -2.82127   2.30613   -0.426585   -0.715597    1.08847   
H  6.02255  -3.44753   0.601001   0.315968    0.356037    0.803606  
H  7.41888  -2.64157   1.36533    0.553375    0.0853526  -0.00315821
H  4.35547   0.455235  2.21698    0.121016    0.116448   -0.135528  
H  2.07468   0.939641  1.98174   -0.474463    0.199262   -0.010864  
H -0.319767 -0.935727  0.362516  -1.02243    -0.776874   -0.16583   
H  0.456676  1.82673  -0.427099   1.48498     0.569016    0.0182896 
H -1.30115   3.34933  -1.89598    0.0992155  -0.00678734 -0.0468943 
H -3.70155   3.61503  -2.22262   -0.0719512   0.221934   -0.429633  
H -4.38916  -0.124049 -0.177036  -0.227835    0.746358   -0.286583  
H -2.07354  -0.201176  0.344485  -0.164781   -0.293351    0.157779  
H  1.71648  -2.32146  -0.774606  -0.446212   -0.268096   -0.547877  
H  4.06951  -2.74676  -0.564607   0.266057   -0.841017   -0.383896  
36
Energy=-231.0632508 Properties=species:S:1:pos:R:3:forces:R:3
C  5.51463  -1.3231    3.21726    0.251817    -0.036439   1.11226  
N  4.93179  -2.23931   2.29762    0.255854    -0.74217    0.744726 
C  5.82636  -3.19197   1.66601    0.398188     0.496979   1.23292  
C  3.75283  -1.91435   1.6575    -1.40257      1.01588   -2.25204  
C  2.48775  -2.0117    2.25402    0.541492    -0.764338   0.310172 
C  1.29672  -1.61397   1.67586    0.359045    -0.0819214 -0.201343 
C  1.29192  -1.07485   0.391101   0.680293     4.84402    0.134619 
C  0.307595  0.153186  0.0380142 -0.825304    -4.13276   -0.833275 
C  0.198503  1.23633  -0.727567   1.89868      1.2288     0.790275 
C -0.856022  1.98465  -1.41954   -1.89843     -1.88622    0.210938 
C -1.43806   3.25322  -1.22744    1.65542     -0.702469   0.752136 
C -2.54036   3.63062  -1.91332   -1.34327     -0.623809  -0.899577 
C -3.14993   2.76531  -2.85467    0.626126     0.40695    0.505769 
N -4.34714   3.19159  -3.51352   -0.776397    -0.070581   0.737459 
O -5.06349   3.99578  -2.91044    0.790973    -0.545901  -0.770415 
O -4.63453   2.65097  -4.56351    0.0481767    0.270497   0.0733365
C -2.59059   1.5094   -3.06155   -0.0949241   -0.447699  -0.86595  
C -1.49564   1.11382  -2.33082   -0.000317532  1.04702    0.270814 
C  2.53338  -0.948542 -0.245571   0.614311    -0.970204   0.364191 
C  3.71616  -1.40972   0.300246  -0.788365    -0.542454   1.90529  
H  4.7477   -1.0778    3.95843    0.0272442    0.442013  -0.0868372
H  5.96326  -0.380263  2.80323   -0.331179    -0.679214   0.0564177
H  6.28383  -1.88279   3.79158   -0.167112     0.50009   -0.374798 
H  6.09891  -2.75898   0.745488   1.03903      0.0319964 -1.37005  
H  6.71828  -3.39482   2.3314    -0.961205     0.348691  -0.795819 
H  5.31116  -4.11462   1.50349   -0.35612     -0.613711  -0.114795 
H  2.43712  -2.47189   3.23314    0.0439651    0.154713   0.0934379
H  0.420613 -1.76629   2.26991   -0.50485      0.234478  -0.014295 
H -0.572027 -0.443414  0.134128  -1.67873      0.344157   0.358232 
H  1.07153   1.83259  -0.853811   1.33464      0.303557  -0.0705101
H -1.00841   3.93089  -0.503281   0.0533159   -0.0300251  0.0512718
H -3.06431   4.52884  -1.6673    -0.015848     0.488237  -0.0821431
H -2.94539   0.774947 -3.79616   -0.349054     0.664265   0.309486 
H -1.10004   0.131378 -2.4469     0.114828    -0.415658  -0.117598 
H  2.5742   -0.550453 -1.22928   -0.0379021    0.493438  -0.539825 
H  4.6302   -1.21859  -0.186134   0.798174    -0.0302064 -0.624483 
36
Energy=-232.789903363 Properties=species:S:1:pos:R:3:forces:R:3
C  5.65602   2.8441     1.75594   0.436474    0.69835   -0.5235   
N  5.30003   1.55981    2.25271  -0.167333    0.389007   1.05964  
C  6.33325   0.762793   2.88829   0.431425    1.53923   -0.364895 
C  4.18361   0.918621   1.75495  -1.16399    -1.81859   -1.56912  
C  2.86818   1.2606     2.09911   0.545394    0.453513   0.636635 
C  1.72676   0.70075    1.5562    1.08983     0.247265   0.222063 
C  1.83234  -0.29831    0.590797 -0.00509488  1.83887    0.351354 
C  0.649186 -0.689316  -0.113079  0.255614   -1.7289    -0.714199 
C -0.421678 -0.0605334 -0.591716  0.538209    0.348033  -0.229045 
C -1.46323  -0.600791  -1.4351   -0.913449   -0.0680805  0.38494  
C -1.40823  -1.74203   -2.25941   1.10303     0.536762   0.90688  
C -2.50849  -2.20032   -2.89763  -1.50036     0.46889   -0.611831 
C -3.76011  -1.55184   -2.75832   0.937326   -0.114962  -0.32844  
N -4.85313  -2.02383   -3.5563   -1.26042     0.745608   1.01433  
O -5.67793  -1.18003   -3.91866   0.870973   -0.80198    0.0577403
O -4.98347  -3.22596   -3.67977   0.231478    0.164378  -0.454978 
C -3.83749  -0.424927  -1.94774  -0.611084    0.575455   0.0980776
C -2.70748   0.0623796 -1.33539   0.687903   -0.765167  -0.31339  
C  3.12689  -0.670487   0.20588   0.127468   -0.169601   0.826336 
C  4.26894  -0.164117   0.796551 -1.14622     1.75167    0.951894 
H  6.64602   3.05969    2.1696   -0.299906    0.428675   0.0768847
H  4.95105   3.6868     1.98945   0.438969   -0.871994  -0.123488 
H  5.82208   2.78822    0.658647 -0.333474    0.303016   0.142122 
H  6.45881  -0.081397   2.27128   0.782947   -1.27415   -0.441817 
H  7.28383   1.36603    2.99745  -0.990039   -0.809181  -0.22788  
H  6.01019   0.464745   3.86293  -0.193663   -0.250584   0.739773 
H  2.73784   1.99704    2.88249   0.0608164   0.169435  -0.0980746
H  0.800954  1.07502    1.93889  -0.470142   -0.150612  -0.128771 
H  0.726057 -1.72791   -0.346125 -0.151305   -0.936435  -0.457368 
H -0.505127  0.981307  -0.388633 -0.223172    0.708807   0.195234 
H -0.464774 -2.24988   -2.40166   0.0272758   0.03241    0.0542662
H -2.44019  -2.97403   -3.6315    0.00409859 -0.506294  -0.06844  
H -4.75832   0.130255  -1.72687   0.192186   -0.556158  -0.549916 
H -2.7533    0.957905  -0.759968 -0.138562    0.329378   0.335185 
H  3.25293  -1.43446   -0.520954 -0.0207117  -0.434282  -0.602174 
H  5.21649  -0.419795   0.415305  0.8275     -0.471777  -0.246029 
36
Energy=-230.720970831 Properties=species:S:1:pos:R:3:forces:R:3
C -2.94977    1.46723    3.62313   0.370291   0.85735    0.972535  
N -2.921      1.61736    2.20903  -0.820489   0.0779483 -0.247623  
C -4.18922    1.44132    1.52537   0.359575  -1.13586    1.47414   
C -1.75345    1.42705    1.49777   1.74737   -1.72938   -1.50171   
C -0.728703   2.37985    1.40936  -0.886077   0.343305   0.0416027 
C  0.488098   2.19164    0.780873  0.324947  -0.564994  -0.104827  
C  0.769628   0.977924   0.157245  1.5289    -4.45341    1.50274   
C  2.09689   -0.0295881  0.11298  -0.470894   4.69723   -1.80255   
C  2.39292   -0.954993  -0.79653  -1.15143   -0.676031   0.865703  
C  3.6325    -1.41847   -1.3967    1.7356     0.744264  -0.171748  
C  4.65822   -2.20702   -0.839003 -1.71338    0.454771   0.543646  
C  5.82201   -2.41157   -1.49604   1.20094    0.622921  -1.50593   
C  6.05254   -1.84332   -2.77292  -0.709515  -0.0501868  1.27256   
N  7.34351   -2.03636   -3.3629    0.742487   1.10772   -1.26068   
O  8.16514   -1.12227   -3.2492   -0.956763  -1.23344    0.150674  
O  7.48794   -3.02285   -4.05812   0.169609   0.145065   0.490567  
C  5.05266   -1.06338   -3.34295   0.267843   0.067722  -0.784161  
C  3.88859   -0.822856  -2.65271  -0.190779  -0.889358   1.09495   
C -0.219993  -0.0113403  0.224545 -1.87059    0.978287  -0.00121921
C -1.46367    0.197083   0.789709  0.312477   1.81377    0.894252  
H -1.9209     1.33603    3.97227  -0.13882   -0.280463   0.0678896 
H -3.60059    0.647676   4.03106   0.467341   0.541349  -0.590269  
H -3.26391    2.44306    4.05188  -0.284428  -0.47512    0.19417   
H -3.94201    1.25452    0.518831 -0.183605  -0.363758  -1.24696   
H -4.77073    0.592066   1.99443   0.409428   0.602709  -0.602942  
H -4.77375    2.33309    1.60408  -0.456333   0.630587   0.104197  
H -0.923397   3.35607    1.83607   0.0618196 -0.0500968  0.135934  
H  1.15393    3.02823    0.802028  0.541203   0.0790916 -0.0912401 
H  2.89365    0.62181    0.395412  0.904801   0.0724626  0.605072  
H  1.6054    -1.60043   -1.10778  -0.898058  -0.240323  -0.713498  
H  4.52176   -2.64042    0.141708 -0.0688323  0.0371386  0.01288   
H  6.65128   -2.88616   -1.01758   0.177725  -0.459209   0.156931  
H  5.0982    -0.612691  -4.34282   0.515526  -0.291992   0.492193  
H  3.14505   -0.179527  -3.06314  -0.312226   0.258434  -0.250584  
H -0.0499546 -0.94855   -0.245088  0.0433442 -0.543185  -0.083303  
H -2.14036   -0.604106   0.883306 -0.769     -0.695318  -0.113404  
36
Energy=-232.618616917 Properties=species:S:1:pos:R:3:forces:R:3
C -0.85376    1.95628   -4.90296  -0.370224  -0.983044  -0.211482  
N -0.0880242  2.70866   -3.97115  -0.506462   1.08235    0.705062  
C  0.550408   3.90362   -4.49225   0.448668  -0.456003   1.84595   
C  0.396911   2.13427   -2.81348   1.94509   -1.20588    1.36495   
C -0.392847   1.85847   -1.68833  -0.535494   0.473993  -0.550152  
C  0.0375447  1.20654   -0.547815  0.10861    0.394109  -0.837102  
C  1.35866    0.775163  -0.448635 -1.10473    0.334563  -0.629465  
C  1.8097    -0.0200181  0.640336  1.11233   -0.841477   0.842635  
C  1.13665   -0.819352   1.46452  -0.741639  -0.935931  -1.36972   
C  1.56145   -1.85125    2.41244   1.11803    0.862246   1.5306    
C  2.06029   -3.16254    2.28349  -0.692745   1.34412   -1.44465   
C  2.5472    -3.83608    3.34988  -0.127103  -0.101041   1.88954   
C  2.57768   -3.24665    4.63756  -0.477407  -0.374817  -0.914329  
N  2.99815   -4.06191    5.73882   0.431641   1.30944    1.19817   
O  2.46206   -3.83957    6.82821   0.365455  -0.476572  -1.12192   
O  3.95606   -4.79019    5.56747  -0.489157  -0.274423  -0.0350109 
C  2.09238   -1.95239    4.78704  -0.160955   0.345087   0.832698  
C  1.55883   -1.28767    3.70869   0.321748  -0.936105  -0.569834  
C  2.18747    1.01972   -1.55126  -0.30802    0.879892  -0.0339679 
C  1.78049    1.73288   -2.66272  -2.22023   -0.23669    0.438442  
H -0.210687   1.75786   -5.76597  -0.209713   0.0250793 -0.48821   
H -1.81051    2.43832   -5.24045   0.782566  -0.229854   0.387449  
H -1.06934    0.950373  -4.48291  -0.155721   0.673435  -0.0705837 
H -0.135698   4.33179   -5.16682  -0.649124   0.821733  -0.671907  
H  0.81234    4.59899   -3.63945  -0.414424  -0.643989  -0.924896  
H  1.45335    3.639     -4.99998   0.875635   0.0441323 -0.572629  
H -1.41348    2.22066   -1.7001   -0.0884526 -0.138588  -0.140106  
H -0.696553   1.08477    0.220254  0.043905  -0.174885   0.456369  
H  2.87124   -0.0202687  0.750067  0.823414  -0.124105   0.00851684
H  0.0779377 -0.849804   1.35574  -0.950343   0.127067  -0.114662  
H  2.03493   -3.64825    1.31825   0.0296527  0.0835108 -0.0710747 
H  2.79125   -4.87432    3.28393   0.367375  -0.321993  -0.142464  
H  2.10835   -1.37761    5.72208   0.120482  -0.777411  -0.16032   
H  1.13487   -0.318107   3.83269  -0.0379323  0.470298   0.112647  
H  3.20417    0.715126  -1.51417   0.645045  -0.331921   0.0843387 
H  2.419      1.81962   -3.4954    0.700241   0.293667  -0.622888  
36
Energy=-231.013573512 Properties=species:S:1:pos:R:3:forces:R:3
C  3.68023  -0.31111    5.03459  -0.828686   0.413564   0.452799 
N  4.18614  -0.849708   3.82023   0.267991  -1.07359   -0.308102 
C  5.63156  -0.873222   3.68879  -1.01254    0.0585658 -1.82414  
C  3.40358  -0.915343   2.68508  -0.810194   0.994363  -2.29675  
C  2.39     -1.86402    2.48904   0.662813  -0.417661   0.419528 
C  1.53061  -1.90616    1.40705   0.0981326  0.332955  -0.119978 
C  1.64224  -0.958801   0.391513 -2.28896    4.54468    0.261497 
C  0.378126 -0.195661  -0.339717  1.89534   -4.28315   -0.88816  
C  0.206979  0.808748  -1.19592   0.6822     0.845148   1.65113  
C -0.713877  1.07983   -2.29052  -1.00191   -1.47002   -1.00769  
C -2.03794   1.56086   -2.27045   1.2997    -0.0809696  1.29299  
C -2.79229   1.58641   -3.39217  -0.235877  -0.786093  -1.74414  
C -2.27791   1.13362   -4.63187  -0.062271   0.284922   1.16026  
N -3.14897   1.13027   -5.7681   -0.452436  -1.12587   -0.474302 
O -4.24108   0.568103  -5.64622   1.07251    0.95524    0.0321818
O -2.70298   1.57172   -6.80905  -0.237444   0.0202499  0.213928 
C -0.972606  0.65685   -4.67483   0.344327   0.13431   -0.843602 
C -0.224197  0.592621  -3.5237   -0.613196   0.695748   0.886574 
C  2.63557   0.0171267  0.544469  1.26178   -0.754882   0.737098 
C  3.5414    0.0204199  1.58804  -0.788049  -1.5138     1.11563  
H  4.13641   0.674819   5.16703   0.172855   0.146468   0.488152 
H  3.85345  -0.939749   5.94916  -0.0428732  0.362806  -0.829337 
H  2.59472  -0.100062   4.92558   0.524853  -0.443483   0.144699 
H  5.98664  -1.47073    4.48002   0.759197  -0.800702   0.756698 
H  5.91459  -1.28405    2.67364  -0.295333   0.279872   1.19639  
H  6.02061   0.1193     3.77041   0.587013   0.838934   0.0719212
H  2.29939  -2.65037    3.22826  -0.101591   0.101582   0.103987 
H  0.818222 -2.70373    1.41297  -0.489692  -0.0882743 -0.25972  
H -0.180532 -1.08263   -0.539951 -1.45803   -0.336816  -0.200598 
H  0.77258   1.69462   -1.02572   0.967568   0.713626   0.0558328
H -2.46716   1.89698   -1.33716   0.0641734 -0.0130585  0.0491715
H -3.83556   1.81408   -3.35205  -0.341034   0.368474   0.0141504
H -0.452425  0.325609  -5.58292  -0.760147   0.124301   0.176055 
H  0.755815  0.175076  -3.54393   0.430626  -0.18407   -0.070677 
H  2.76077   0.753255  -0.210694 -0.0978984  0.53995   -0.375472 
H  4.2164    0.821125   1.69672   0.827071   0.616688  -0.0380144
36
Energy=-231.338521539 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81249  -0.0645711 -1.40673    0.780359  -0.613338   -0.0143619 
N  6.01954   0.927284  -0.765824  -0.164615   1.00294    -0.635248  
C  6.68437   1.88386    0.10006    0.485165  -2.09983     0.278142  
C  4.66526   0.715378  -0.603611  -2.30625   -0.807318    1.47867   
C  3.7267    0.834453  -1.63835    0.887006   0.334436   -0.00698903
C  2.37874   0.546019  -1.53431   -0.657708  -0.274392    0.709153  
C  1.85187   0.107238  -0.3214     0.438607  -1.95024     2.501     
C  0.646739 -0.559455   0.38231   -1.65249    1.4251     -3.84577   
C -0.463895  0.173631   0.36534   -0.357053   1.30458     1.20032   
C -1.89635  -0.046782   0.563505  -0.572227  -2.29371    -0.153099  
C -2.75016   0.169226   1.66318    1.83346    0.643455   -0.405258  
C -4.0217   -0.290231   1.66517   -1.21377   -1.30889    -0.82871   
C -4.54507  -1.0035     0.55891    0.998974   0.583769    0.742374  
N -5.87661  -1.51997    0.663509  -0.455121  -1.48206    -0.353733  
O -6.05594  -2.49466    1.3993     0.212801   1.41496    -0.570877  
O -6.71024  -1.04575   -0.0831705  0.104951  -0.057088    0.395588  
C -3.72033  -1.22601   -0.538018  -0.628556  -0.13135    -0.725525  
C -2.41539  -0.794629  -0.517798  -0.101122   0.713304    1.0305    
C  2.75133  -0.0363609  0.742972   1.96519    1.22078    -0.453684  
C  4.08453   0.318155   0.662523   0.340058   0.0857729  -2.10986   
H  7.83295   0.330807  -1.41217   -0.0399768 -0.0793007  -0.439351  
H  6.51049  -0.360811  -2.44724    0.0274737  0.440347    0.99391   
H  6.87046  -0.967976  -0.762321  -0.149135  -0.0990148  -0.406419  
H  5.91345   2.46489    0.521008  -0.591982   0.74037     0.782364  
H  7.29553   1.34126    0.882045  -0.505535   0.625257   -0.357515  
H  7.34298   2.5011    -0.472968   0.468617   0.401537   -0.412669  
H  4.08191   1.22086   -2.58572    0.027647  -0.184442   -0.0600351 
H  1.80304   0.699248  -2.42243   -0.525215  -0.0872732  -0.153973  
H  0.509992 -1.61623    0.44086    0.701412  -0.474659    0.205229  
H -0.348799  1.22905    0.28486    0.493621   0.985743   -0.444121  
H -2.37655   0.694182   2.53099    0.0731461  0.00878526 -0.00979991
H -4.62159  -0.253812   2.54872   -0.268583   0.303215    0.297907  
H -4.02833  -1.72217   -1.46748   -0.308521   0.030269    0.716563  
H -1.7656   -1.0136    -1.33327    0.210514  -0.106693   -0.384894  
H  2.39019  -0.360062   1.68776   -0.145421  -0.300042    0.582664  
H  4.73251   0.116057   1.46741    0.594283   0.0850189   0.857503  
36
Energy=-233.279180856 Properties=species:S:1:pos:R:3:forces:R:3
C -0.838672  2.05319    5.17386   0.135505    0.348836  -0.657614   
N -2.09884   1.66973    4.52846   0.221422   -0.277197   2.4457     
C -3.2601    2.34221    5.04671  -0.19199    -1.07308   -0.00157755 
C -2.06653   1.14161    3.24892   0.147664    0.427075  -0.621806   
C -1.50556   1.9003     2.20524  -0.0767036  -0.263905  -0.0174516  
C -1.35045   1.34734    0.954044  0.10183     0.573133  -0.0839027  
C -1.78227   0.0583694  0.666054 -0.155878   -0.44128    0.464719   
C -1.56102  -0.605814  -0.586887 -0.151129   -0.470898  -0.334658   
C -0.812564 -0.117489  -1.58874  -0.0179343  -0.59945   -0.436349   
C -0.529311 -0.77498   -2.85548  -0.070426    0.160388  -0.116914   
C -1.30989  -1.81143   -3.37554  -0.30639    -0.441386  -0.363603   
C -0.979918 -2.39055   -4.59613  -0.801142   -0.39069    0.860269   
C  0.144252 -2.00485   -5.2761    0.525205    0.381086  -0.296425   
N  0.475276 -2.6396    -6.50365   0.454835    0.196006  -1.12523    
O -0.30267  -3.44384   -6.9948    0.196993    0.160308   0.44943    
O  1.51393  -2.28809   -7.06247  -0.505635   -0.282209   0.450554   
C  0.936002 -0.95235   -4.80972  -0.352505   -0.16849    0.587762   
C  0.568227 -0.335465  -3.63129  -0.139112   -0.448043   0.0943658  
C -2.39738  -0.661744   1.7095   -0.00767107 -0.0198407 -0.601263   
C -2.55766  -0.145149   2.96201   0.591491    0.54765    0.617904   
H -0.276122  1.17047    5.46716  -0.256974   -0.285973   0.619039   
H -0.879847  2.81195    6.01281  -0.378677   -1.03068   -1.11848    
H -0.249634  2.42483    4.35646   0.808365    0.893178  -0.182742   
H -4.12318   1.80497    4.67321  -0.427652   -0.108921   0.119165   
H -3.28594   2.37012    6.15092   0.146674   -0.0726566 -0.582377   
H -3.2853    3.31736    4.62578  -0.261031    1.33537   -0.068045   
H -1.18599   2.93637    2.32834  -0.0963919  -0.404513   0.306669   
H -0.898684  1.98915    0.207484 -0.0727571  -0.232099  -0.132259   
H -1.9953   -1.60353   -0.686365  0.0297608   0.330616   0.0598706  
H -0.326334  0.813552  -1.42415   0.345493    0.552088  -0.117598   
H -2.2049   -2.18693   -2.87214   0.429658    0.297617  -0.0606644  
H -1.56408  -3.20238   -5.01014  -0.0838645   0.083388   0.0816779  
H  1.8241   -0.711914  -5.35564   0.193448    0.305212  -0.113517   
H  1.15414   0.45731   -3.21952   0.316698    0.344691  -0.0188777  
H -2.74566  -1.66266    1.51958   0.0103506  -0.172462  -0.106348   
H -2.88305  -0.78982    3.76616  -0.301528    0.247138   0.000581186
36
Energy=-232.38050745 Properties=species:S:1:pos:R:3:forces:R:3
C -3.62272   -2.32385  -4.26084   -1.05495   -0.466381   0.208406 
N -4.40165   -1.70267  -3.1796     1.00621    0.580454  -1.13117  
C -5.8071    -1.99214  -3.07194    0.598942  -0.0811745 -0.957774 
C -3.67414   -1.30552  -2.07046    0.446161  -0.272653   1.02075  
C -2.96094   -2.26921  -1.33409   -0.373307   0.246847   0.161433 
C -2.13329   -1.88034  -0.304971  -0.293481  -0.578948   0.183801 
C -2.01298   -0.548501  0.0726424  2.75793    0.539254  -1.16064  
C -0.658745  -0.232315  0.742978  -2.69951    0.432679   1.44955  
C  0.0751561  0.886448  0.632904  -0.475922  -0.452939  -0.0981685
C  1.01265    1.43721   1.6009     0.719061  -0.139994   0.283968 
C  1.97262    0.667096  2.26375    0.301363  -0.208644   0.25116  
C  2.80955    1.2532    3.20721   -0.0322417 -0.988122  -0.194056 
C  2.6677     2.57114   3.55043   -0.0148972  0.483616  -0.275751 
N  3.52616    3.12584   4.53782    0.443648   1.30143    0.844587 
O  4.7062     2.81036   4.57258   -0.715191  -0.314797  -0.159642 
O  3.03977    3.97593   5.28309    0.162735  -0.600474  -0.511836 
C  1.74316    3.38585   2.89193   -0.139956  -0.681891   0.0743757
C  0.959351   2.81624   1.90925   -0.0383149 -0.549689   0.0965971
C -2.78345    0.393334 -0.638005   0.819022   0.12998    0.886959 
C -3.60574    0.040811 -1.66801   -0.0759554 -0.835932  -0.609525 
H -2.96187   -3.10007  -3.88343    0.652247   0.274589   0.148396 
H -3.10067   -1.67745  -5.02954   -0.681621  -0.291659   1.24438  
H -4.40023   -2.90471  -4.72051   -0.205923  -0.241211  -1.17129  
H -6.26244   -1.52127  -3.93448   -0.572878  -0.098612  -0.342309 
H -6.03326   -3.0736   -3.07326    0.0362412  0.239596   0.161256 
H -6.18968   -1.50918  -2.20643   -0.274994   0.159068   0.805228 
H -3.0347    -3.34047  -1.52817   -0.0981272  0.447904  -0.278532 
H -1.60806   -2.67862   0.205161   0.255217   0.275155   0.118562 
H -0.61547   -0.806266  1.67177    0.529495  -0.081819  -0.247176 
H -0.060072   1.47323  -0.243308  -0.258467   0.612371  -0.519015 
H  2.12164   -0.396435  2.05845   -0.295655   0.447428  -0.0590482
H  3.55087    0.671897  3.74035   -0.0135311 -0.0755576 -0.14977  
H  1.6433     4.39913   3.22035   -0.066671   0.351576  -0.146726 
H  0.220338   3.39026   1.39379   -0.192198   0.393923  -0.164084 
H -2.71561    1.43377  -0.369499   0.175892   0.18508    0.062608 
H -4.0466     0.811068 -2.28486   -0.330367  -0.140457   0.174484 
36
Energy=-231.839281276 Properties=species:S:1:pos:R:3:forces:R:3
C -5.02357   0.829419  -4.18591   0.37042    0.425643     0.340026 
N -3.58934   0.524535  -4.22833  -0.920404  -1.11375     -1.16689  
C -2.92552   0.810771  -5.4727    0.40424    0.188802     0.646614 
C -2.87816   0.468134  -3.04165   0.213908   0.678396     0.593527 
C -2.84904   1.59708   -2.20247   0.419733  -0.305969    -0.237832 
C -2.25374   1.52281   -0.963346  0.155844   0.293915     0.760663 
C -1.62429   0.364838  -0.523203 -1.71922   -2.53745      0.929594 
C -1.4215   -0.21038    0.884743  1.4127     2.60416     -0.238719 
C -0.115809 -0.373671   1.15093   1.31747    0.244798     0.46533  
C  0.647247 -0.431438   2.40278  -1.46959   -0.625782     0.890363 
C  2.02777  -0.489931   2.61427   0.083021   0.136259    -0.421466 
C  2.53294  -0.614162   3.90403   0.481683  -0.145823    -0.514457 
C  1.69377  -0.746306   4.97791  -1.06481    0.239507     0.0449328
N  2.20741  -0.898476   6.29461   1.41067    0.25701      1.56419  
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O  2.28351   0.102842   7.0061   -0.467141  -0.794064    -0.7909   
C  0.308405 -0.662169   4.81723   0.340481   0.014877    -0.488114 
C -0.187528 -0.47242    3.54345   0.642749  -0.362397     0.382133 
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H -3.27333   2.56116   -2.48749  -0.0228115 -0.500672    -0.130361 
H -2.2838    2.42898   -0.370623  0.0665252 -0.210296     0.33461  
H -2.12783  -0.140155   1.71547  -0.181658   0.0373541   -0.902309 
H  0.556452 -0.343073   0.327839  0.390346   0.0822616   -0.852112 
H  2.7539   -0.41784    1.80003  -0.46122   -0.0780691    0.155687 
H  3.59798  -0.673582   4.08803  -0.0166451  0.0703903   -0.210393 
H -0.30698  -0.808219   5.6801   -0.367983   0.145122     0.144838 
H -1.23972  -0.426523   3.36423  -0.282401  -0.000102679  0.295533 
H -1.12996  -1.64675   -1.09567  -0.0281063 -0.135598     0.137988 
H -2.30643  -1.60831   -3.20335   0.213621   0.183343    -0.254849 
36
Energy=-232.49660573 Properties=species:S:1:pos:R:3:forces:R:3
C -6.45321   0.465933 -1.29352     0.392484  -0.365799    0.277102 
N -5.9323   -0.77347  -0.702692   -0.806354   0.854238   -0.265815 
C -6.69874  -1.97058  -0.928962    0.234868   0.260011   -0.747195 
C -4.56776  -0.8532   -0.481645    0.967016  -0.0986647  -0.560789 
C -3.68351  -0.654624 -1.55786    -0.211936  -0.27648     0.21305  
C -2.32543  -0.606068 -1.33746    -0.410594  -0.093527   -0.483131 
C -1.78288  -0.799819 -0.0729666  -0.58476    1.62949    -0.869434 
C -0.357782 -0.429191 -0.00269124  1.0761    -1.25554     1.77459  
C  0.304025  0.737816  0.046984   -1.05129    0.489619    0.77772  
C  1.65759   1.06398   0.509184    0.757465  -1.60757    -0.59561  
C  2.11766   2.1081    1.31673    -0.378785   0.220902    0.063588 
C  3.47225   2.21957   1.61126    -0.632245   0.61413     0.223415 
C  4.38336   1.35409   1.06746     0.231229  -1.1397     -0.270063 
N  5.76766   1.46402   1.37368     1.08327    1.26297     0.351672 
O  6.60064   1.12056   0.548197   -0.630111  -0.284468    0.29163  
O  6.06457   2.01984   2.43082    -0.316566  -0.525936   -0.56735  
C  3.96566   0.277732  0.280615   -0.456638   0.430705   -0.0459496
C  2.61385   0.131583  0.0445764   0.508439   0.524986    0.108147 
C -2.68288  -1.05865   0.979988    1.56835   -0.00390751 -0.0993058
C -4.03389  -1.10428   0.795542   -0.715409   0.52569    -0.816349 
H -7.45342   0.631113 -0.901114   -0.390892  -0.331418   -0.397396 
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H -7.25894  -2.16727  -0.0479297  -0.527111  -0.668289    0.878945 
H -4.01865  -0.544196 -2.59043    -0.256219   0.0695546   0.502922 
H -1.71126  -0.436337 -2.21345     0.271795   0.0696786   0.263689 
H  0.167914 -1.34927   0.263834    0.586369   0.165453    0.0538639
H -0.257793  1.62388  -0.125083   -0.709163   0.687661   -0.146605 
H  1.44883   2.84993   1.76149     0.0742465 -0.363393   -0.333352 
H  3.85029   3.02761   2.22434    -0.172708  -0.0345228   0.0419543
H  4.7168   -0.349297 -0.15205     0.0963515 -0.370692   -0.0756395
H  2.2456   -0.660076 -0.571065    0.0673628 -0.360703   -0.194312 
H -2.29555  -1.21571   1.97221     0.185188   0.0706581   0.173342 
H -4.68763  -1.14184   1.6554     -0.0395395 -0.343195   -0.156599 
36
Energy=-232.186206302 Properties=species:S:1:pos:R:3:forces:R:3
C -6.41958    0.223883    1.20194   -0.712008   -0.718802   0.302712 
N -5.67496   -1.00488     1.51947    1.00427     1.40358    0.723021 
C -6.38797   -2.22958     1.76977    0.519353    0.34372   -0.654543 
C -4.36953   -1.02243     1.05827    0.675409   -0.442444  -0.800817 
C -4.12412   -0.871665   -0.318917  -0.0536443  -0.314948   0.287018 
C -2.83288   -0.761593   -0.783539  -0.499164   -0.293404  -0.263716 
C -1.73947   -0.845858    0.0698116 -0.573153    2.09317   -0.239815 
C -0.501933  -0.30173    -0.578573   1.70998    -1.59795    1.31892  
C  0.154742   0.866039   -0.492238  -0.88368     0.0356792  0.394177 
C  1.53088    1.25754    -0.802446   0.653919   -1.14734   -0.590497 
C  1.95588    2.3811     -1.51727   -0.160962    0.317064   0.0656422
C  3.30184    2.5453     -1.82633   -0.697399    0.511417  -0.400409 
C  4.22099    1.58554    -1.49629    0.332179   -0.492377   1.02486  
N  5.59311    1.78489    -1.81163    1.11867    -0.29745   -1.27823  
O  6.47183    1.39867    -1.05538   -0.819134    0.182776  -0.0626665
O  5.82889    2.26127    -2.92163   -0.216799    0.0533303  0.764313 
C  3.84658    0.461986   -0.754944  -0.402431    0.428635  -0.0806468
C  2.52104    0.334903   -0.39261    0.0558872   0.154027  -0.632006 
C -2.00593   -1.05889     1.43704    1.28668     0.221906  -0.805879 
C -3.27395   -1.16323     1.92956   -0.98811     0.322404  -0.419299 
H -7.19454   -0.00332637  0.474275   0.0446345   0.239828  -0.841168 
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H -6.60934   -2.64881     0.795978  -0.248686   -0.792169  -0.370173 
H -5.83428   -2.96759     2.37764   -0.0951644   0.652296  -0.254641 
H -7.31275   -1.96151     2.21881   -0.769027   -0.0181175  0.69047  
H -4.91948   -0.846845   -1.06557    0.00582319  0.114078   0.55322  
H -2.72606   -0.634369   -1.85394    0.36413     0.123452   0.0835498
H  0.0341195 -1.18758    -0.927662   0.35349     0.318312  -0.591143 
H -0.36557    1.68646    -0.060346  -0.72584     0.669197   0.290338 
H  1.27186    3.1724     -1.83574    0.0701787  -0.475921   0.16138  
H  3.64957    3.40178    -2.38956   -0.146988    0.0367988  0.065347 
H  4.59252   -0.277915   -0.5532     0.120567   -0.230803   0.311346 
H  2.17942   -0.517877    0.15273    0.0348236  -0.359348   0.223407 
H -1.18125   -1.13132     2.1254     0.245751    0.110314   0.0665532
H -3.43161   -1.16119     2.99881   -0.0912754  -0.373441  -0.0929098
36
Energy=-233.018115217 Properties=species:S:1:pos:R:3:forces:R:3
C -0.356506   5.47856   0.588584    0.18249    -0.0924495  -0.300626 
N  0.480647   4.66126  -0.301257   -0.366512    0.838666    0.653145 
C  1.84032    5.08101  -0.517494   -0.226846   -0.014552    0.881836 
C  0.143963   3.32159  -0.396694    0.0547532  -0.918592    0.449736 
C  0.0838382  2.54209   0.773073   -0.00825576 -0.0467734  -0.329599 
C -0.368425   1.24304   0.716255    0.191831   -0.108657    0.426487 
C -0.727452   0.646132 -0.486098   -0.0709095   0.650424   -0.722155 
C -1.29999   -0.662709 -0.627744   -0.359459   -1.07945     0.201418 
C -1.56411   -1.47117   0.410998    0.19739     0.11976    -0.405726 
C -2.13675   -2.81141   0.415989   -0.593893   -0.72896    -0.343756 
C -1.4769    -3.9434   -0.0710451   0.160457   -0.204316   -0.122091 
C -2.126     -5.17302  -0.0994429   0.822646    0.131506   -0.499947 
C -3.43537   -5.2857    0.284953   -0.650111    0.2284      0.983667 
N -4.07534   -6.55534   0.26244    -0.67756    -0.976369   -1.14021  
O -5.03739   -6.78161   0.98112     0.645916    0.439836   -0.0814261
O -3.67664   -7.34901  -0.589486    0.00238583  0.342931    0.678642 
C -4.12405   -4.18801   0.8074      0.606768    0.158961   -0.175117 
C -3.45568   -2.98388   0.895896    0.326685   -0.0803958  -0.416506 
C -0.600893   1.42505  -1.65356    -0.057934   -0.580969    0.197634 
C -0.164475   2.71745  -1.62923    -0.188791    0.858216    0.674758 
H  0.0513864  6.48616   0.593597    0.295012   -0.0392274   0.49447  
H -0.621914   5.1373    1.6347      0.59285     0.0921323  -1.11098  
H -1.24301    5.60572  -0.00400248 -1.10753    -0.133827    0.174363 
H  1.91655    6.04142  -0.0226729   0.481839    0.15567     0.0935279
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H  0.393898   2.91278   1.75142    -0.15024     0.214788   -0.477045 
H -0.39851    0.712428  1.66014    -0.106527   -0.178107   -0.170068 
H -1.58294   -0.981527 -1.63384     0.260547    0.0857068   0.257915 
H -1.36434   -1.09391   1.38471     0.121289    0.197985    0.717731 
H -0.440742  -3.91931  -0.41925    -0.441836    0.267818    0.146957 
H -1.63702   -6.05882  -0.484088    0.107012    0.0867801   0.0644954
H -5.15587   -4.31615   1.0594     -0.252777    0.109796    0.280338 
H -3.94543   -2.10896   1.26468    -0.325457    0.25703     0.189326 
H -0.868458   0.992312 -2.60242    -0.0956686  -0.14105    -0.107152 
H -0.24037    3.32189  -2.522       0.388477    0.00198745  0.0386177
36
Energy=-233.176189011 Properties=species:S:1:pos:R:3:forces:R:3
C -1.97335  -0.610605  -5.38977  -0.146644   0.176113  -0.348464 
N -2.37383   0.63787   -4.7233    0.613087  -1.13131   -0.700072 
C -3.47075   1.36696   -5.30183   0.707203   0.243483  -0.152701 
C -2.08609   0.704596  -3.37055  -0.476799  -0.0743921  0.746995 
C -2.59154  -0.286916  -2.50973   0.170674   0.199575   0.0721721
C -2.21642  -0.309976  -1.18532  -0.413435  -0.364821  -0.0110391
C -1.3795    0.659232  -0.645829  0.301923   0.513071  -0.382802 
C -0.872039  0.640882   0.69662   0.40305    0.118922   0.37068  
C -1.07192  -0.360349   1.56837   0.95416    0.240871   0.248797 
C -0.481511 -0.462231   2.89631  -0.512909   0.235639   0.345124 
C  0.669556  0.209503   3.31797   0.312181   0.410881   0.231652 
C  1.11078   0.0843617  4.6309    0.567789   0.457652  -0.957203 
C  0.469037 -0.744156   5.51215  -0.490455  -0.325528   0.349464 
N  0.964661 -0.877884   6.83723  -0.336969  -0.175674   1.19611  
O  1.85148  -0.133354   7.22769  -0.169633  -0.274652  -0.42839  
O  0.416045 -1.70336    7.56679   0.384749   0.355971  -0.520405 
C -0.702502 -1.4103     5.14352   0.285796   0.127125  -0.604709 
C -1.1747   -1.2317     3.85914   0.632102  -0.156314  -0.0454315
C -0.934367  1.6783    -1.5113   -0.0587909 -0.067483   0.578815 
C -1.281     1.72389   -2.83006  -0.0754412 -0.716835  -0.711483 
H -2.64644  -0.776227  -6.22714  -0.422444  -0.506093   0.235266 
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H -1.07891  -0.289561  -5.88988   1.14554   -0.498432  -0.197857 
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H -3.64084   1.11449   -6.36392   0.192594   0.0780769  0.661556 
H -4.3356    1.19149   -4.71024  -1.29983   -0.167643   0.264519 
H -3.29329  -1.05629   -2.83581   0.351855   0.332289  -0.250063 
H -2.63663  -1.11148   -0.590026  0.141403   0.153644   0.176192 
H -0.236106  1.48003    0.988794 -0.328877  -0.143871  -0.0996687
H -1.6159   -1.2058     1.22245  -0.533508  -0.4687     0.136818 
H  1.2456    0.865379   2.6596   -0.344458  -0.384504   0.0946532
H  2.00641   0.586248   4.97392  -0.0516717  0.0638809 -0.115455 
H -1.14709  -2.07495    5.85426  -0.350609  -0.0869079  0.138833 
H -2.05219  -1.73833    3.52049  -0.405209  -0.211438   0.0663867
H -0.286368  2.44643   -1.12493   0.131028   0.0642368  0.139212 
H -0.786222  2.4255    -3.48662  -0.362747   0.13713   -0.028435 
36
Energy=-232.287422579 Properties=species:S:1:pos:R:3:forces:R:3
C -0.500532  -0.418545    5.52786   1.00928    0.182661   0.401703  
N  0.324391   0.418851    4.64293  -1.50427    0.251505   0.162559  
C  1.6871     0.709649    5.00267  -0.915159  -0.618092   0.731639  
C -0.0669662  0.414755    3.31478   0.199458  -0.561219  -1.18119   
C -0.0940322 -0.802136    2.60906   0.112306   0.518228   0.00637594
C -0.597145  -0.848112    1.32841  -0.103046  -0.294893  -0.871485  
C -1.04177    0.29559     0.676408 -1.06893    1.9293     1.29576   
C -1.82976    0.541559   -0.536856  0.553246  -2.16206   -1.71319   
C -1.31459   -0.0363417  -1.63366  -0.451302   0.395616   0.104092  
C -1.84423   -0.105449   -2.99055  -0.825294   0.0858649 -1.02113   
C -1.80031    0.948945   -3.90723   0.113094   0.0664149 -0.0116718 
C -2.40992    0.820373   -5.1506    0.100017   0.69072    0.0400402 
C -3.11546   -0.307612   -5.47425   0.0926734 -0.999997   0.572603  
N -3.75946   -0.433219   -6.7353   -0.309131   0.406751  -2.12346   
O -4.85244    0.0898724  -6.89346   0.529376  -0.363517   0.442712  
O -3.14093   -0.977651   -7.64945  -0.433431   0.222302   1.12852   
C -3.15969   -1.39808    -4.60185   0.26065    0.65141    0.0731505 
C -2.49774   -1.29226    -3.39557   0.0335189  0.663277   0.182547  
C -0.948306   1.51352     1.37897   0.134003  -0.238662   0.0131416 
C -0.462983   1.59067     2.65171   0.0130691 -0.563204   0.94331   
H -0.0830449 -1.42028     5.59038  -0.323193  -0.684305  -0.359662  
H -1.62842   -0.448186    5.43702   1.59355    0.405754  -0.49595   
H -0.208146  -0.00165981  6.47334  -0.564253   0.262302   1.04673   
H  1.62753    1.18445     5.9743    0.374434   0.0576956  0.481791  
H  2.32921   -0.187412    5.06346  -0.0591122  0.17937   -0.107854  
H  2.07337    1.427       4.32081   0.379903   0.354135  -0.685753  
H  0.281318  -1.7389      3.02415  -0.199158   0.48691    0.172426  
H -0.596898  -1.82305     0.856334 -0.250371   0.110955  -0.284555  
H -2.81931    1.00139    -0.594238  0.648611   0.106797   0.499349  
H -0.394396  -0.55725    -1.52296   0.696808  -0.382266   0.101116  
H -1.27798    1.88764    -3.70359  -0.214575  -0.45956    0.169693  
H -2.39791    1.62938    -5.86967   0.147485   0.0559718  0.128766  
H -3.7539    -2.24219    -4.88286   0.0294259 -0.416284   0.0821658 
H -2.52209   -2.08817    -2.68334  -0.0751149 -0.410697   0.164251  
H -1.28201    2.41925     0.902014 -0.126774   0.077255  -0.108582  
H -0.563493   2.5138      3.20477   0.402207  -0.0064407  0.0200349 
36
Energy=-232.305188019 Properties=species:S:1:pos:R:3:forces:R:3
C -1.71954  -3.89882  -3.59345   0.657291   -0.273027   -0.734204  
N -0.361568 -3.40456  -3.317    -1.30977    -1.27788     1.26825   
C  0.681722 -3.68811  -4.26595  -0.229336   -0.299201    0.836796  
C -0.306911 -2.30872  -2.47241   0.228784    1.14432    -0.00632462
C -0.969798 -1.12321  -2.83947   0.40289    -0.21475    -0.0441846 
C -1.03296  -0.065396 -1.96064   0.0407007  -0.0417277  -0.615204  
C -0.410536 -0.108633 -0.719044 -1.98206    -0.722805   -0.0254056 
C -0.914671  0.967422  0.182535  1.94583     0.33584     1.64605   
C -1.88516   1.03283   1.10786   0.423739   -0.721071   -1.12377   
C -2.13496   1.98355   2.18924   0.667596    1.07557     0.385687  
C -3.1505    2.94366   2.21865  -0.299435   -0.00991623 -0.0157196 
C -3.21067   3.86623   3.25756  -0.614326    0.0270096  -0.775576  
C -2.24675   3.89402   4.22965   0.62577    -0.741714    0.784232  
N -2.32274   4.83221   5.29562  -0.167168    1.66371     0.066494  
O -1.40386   4.92998   6.0952   -0.41448    -0.481026   -0.367672  
O -3.28648   5.59759   5.28873   0.456184   -0.623382    0.17726   
C -1.23152   2.9345    4.25736  -0.350374   -0.0603178  -0.55679   
C -1.21295   1.97941   3.2614   -0.128058    0.434711   -0.402557  
C  0.300068 -1.282    -0.396645 -0.282786    1.34842     0.75248   
C  0.373801 -2.35039  -1.2419   -0.676486   -0.326584   -0.877073  
H -2.12602  -3.4047   -4.47225  -0.608911    0.591938    0.00981704
H -2.49709  -3.98857  -2.77576   1.46492     0.483544   -0.676624  
H -1.46879  -4.86693  -3.98473  -0.491605   -1.09623     0.101876  
H  1.62114  -3.5217   -3.75328   0.315144   -0.139651    0.0823486 
H  0.644124 -4.72288  -4.65137  -0.118885    0.504712    0.24747   
H  0.614505 -2.97213  -5.04799   0.107092    0.491791   -1.3048    
H -1.44227  -0.982942 -3.81302   0.138606   -0.449904    0.299689  
H -1.57196   0.80671  -2.31032  -0.00413352  0.101984    0.378765  
H -0.109318  1.70556   0.20492  -0.402699    0.594899    0.200433  
H -2.60114   0.246959  1.11892  -0.630155   -0.733701   -0.154346  
H -3.93638   2.99597   1.4603    0.479601   -0.161336    0.137902  
H -3.9816    4.6253    3.29225  -0.0451243  -0.123141   -0.0825835 
H -0.480737  3.01954   5.01477   0.201618   -0.227773    0.246951  
H -0.443437  1.23929   3.2236    0.345693   -0.245803    0.126283  
H  0.796016 -1.34766   0.556729 -0.0199843   0.0574952   0.266757  
H  0.78798  -3.28314  -0.886098  0.274309    0.114991   -0.252699  
36
Energy=-232.202703306 Properties=species:S:1:pos:R:3:forces:R:3
C  2.17457  -1.96353    3.71988   0.472534   -0.826793  -0.388665 
N  2.54967  -2.01976    2.29997   0.237605    1.43528    1.41608  
C  3.6329   -2.87909    1.90189  -0.623494    0.48366   -0.564742 
C  1.5828   -1.61106    1.39702  -0.700108   -0.0981415 -0.663201 
C  0.358903 -2.30266    1.33922   0.457867   -0.0208614 -0.23938  
C -0.660898 -1.83847    0.53932   0.16135    -0.634975   0.0547046
C -0.504769 -0.717692  -0.267114 -0.973794    0.907183   1.8772   
C -1.84323  -0.150834  -0.674807  1.17453     0.381379  -2.20177  
C -2.49934   0.97368   -0.347172  0.837837   -0.841141   0.0453082
C -3.56674   1.6347    -1.08432  -0.800003    0.0167608 -0.35896  
C -4.68676   0.962896  -1.58254  -0.239532   -0.120405  -0.0842518
C -5.64581   1.65174   -2.31725  -0.029003   -0.851247  -0.208347 
C -5.48104   2.9768    -2.62051   0.613648    0.772062   0.338221 
N -6.4472    3.67081   -3.39839  -1.73522     0.58105   -0.473296 
O -6.70145   3.26297   -4.52189   0.3978      0.0214002  0.550908 
O -7.05769   4.60029   -2.87112   0.925216   -0.626912  -0.288931 
C -4.39344   3.6954    -2.11762  -0.0796293  -0.698056   0.103578 
C -3.47777   3.02383   -1.33338   0.0422204  -0.611478  -0.0993333
C  0.749634 -0.0762413 -0.240517 -1.31915     0.296579  -0.704444 
C  1.77676  -0.506341   0.547761  0.00903281 -0.670346   0.922036 
H  1.11892  -2.17464    3.87057  -0.291661    0.647573  -0.140783 
H  2.51315  -1.08816    4.35261  -0.2793     -0.680531  -1.09617  
H  2.6294   -2.87471    4.06062   0.477925   -0.257631   1.185    
H  3.20058  -3.63976    1.26352   0.184941   -0.417645  -0.530631 
H  4.44858  -2.36074    1.36644  -0.289698   -0.090045   0.269915 
H  3.98164  -3.36208    2.78156   0.741694   -0.346302   0.553957 
H  0.166722 -3.21936    1.89907   0.346535    0.399295   0.0581342
H -1.57636  -2.41718    0.558943 -0.167204    0.319177  -0.147694 
H -2.06966  -0.639663  -1.62544  -0.700391    0.056584   0.0850078
H -2.1909    1.47738    0.536853  0.34469     0.527765   0.560603 
H -4.86725  -0.100136  -1.40132   0.310243    0.43791    0.0318405
H -6.51386   1.14756   -2.72221   0.0580926  -0.112245   0.124873 
H -4.2881    4.71847   -2.41222   0.150072    0.335144   0.190987 
H -2.61586   3.52193   -0.94563   0.27358     0.355514   0.115671 
H  0.905106  0.793908  -0.855226 -0.127097    0.233367  -0.0875924
H  2.65785   0.109943   0.657373  0.137866   -0.30293   -0.205842 
36
Energy=-232.811532625 Properties=species:S:1:pos:R:3:forces:R:3
C  3.36121  -3.44628  -1.19596   -0.62163   -0.166594    0.855911 
N  2.84679  -2.21686  -1.75661    3.34623    0.556036   -0.323733 
C  3.08081  -2.40065  -3.1729    -0.119597   0.637847   -0.769189 
C  1.66433  -1.64716  -1.31411   -1.56751    0.619424    0.668978 
C  1.62299  -0.344868 -0.754789   0.618658  -0.28966    -1.36037  
C  0.443265  0.264511 -0.423451  -1.18337    0.128548   -0.131464 
C -0.790917 -0.441446 -0.498966   0.502649   0.76739     0.378909 
C -2.05385   0.101132 -0.0393869 -0.477173   0.58206    -0.0630863
C -2.20579   1.19204   0.746084  -0.0194642 -0.00879288  0.0835257
C -3.45614   1.75711   1.24747    0.325382  -0.0757653   0.402169 
C -4.69783   1.44619   0.686339  -0.500862   0.689475    0.96126  
C -5.85919   1.96241   1.25179    0.0445876 -0.210162   -0.373682 
C -5.79881   2.8093    2.35266   -0.931947  -0.078412   -0.526982 
N -7.01329   3.42188   2.83878   -0.426869  -0.297704   -0.388103 
O -8.05586   3.23567   2.20024    1.21614    0.286433    0.886017 
O -6.90598   4.09132   3.85087   -0.423723  -0.103011   -0.306144 
C -4.58399   3.15402   2.89313    0.591196   0.442072    0.765351 
C -3.43631   2.62214   2.37608    0.936444  -0.0692234  -0.907054 
C -0.7481   -1.74767  -0.964771  -0.314412   0.0885812   0.457359 
C  0.422881 -2.31683  -1.36131    1.4941    -0.136306    0.479105 
H  2.48715  -4.07176  -1.05729    0.127769  -1.03611     0.200097 
H  3.80576  -3.24587  -0.238654   0.181608   0.044972    0.675838 
H  4.13277  -3.92717  -1.81658   -0.592616   0.313299    0.186253 
H  4.141    -2.61718  -3.55477   -1.35886    0.479194    1.1443   
H  2.43793  -3.22053  -3.3788    -0.371796  -1.24941    -1.3084   
H  2.68948  -1.5591   -3.70772   -0.033571   0.694957   -0.471593 
H  2.51855   0.263842 -0.768183   0.102046  -0.23675     0.161549 
H  0.435811  1.33775  -0.198772   0.0251947 -0.606243    0.201201 
H -2.95607  -0.416432 -0.380259   0.388592   0.028562    0.123257 
H -1.31613   1.6813    1.12706   -0.045913  -0.0218585  -0.024863 
H -4.75873   0.863063 -0.192679  -0.0645424 -0.498682   -0.558397 
H -6.8455    1.74742   0.851852   0.235575  -0.0379217  -0.0749834
H -4.51297   3.84352   3.73007   -0.198773  -0.107155   -0.163376 
H -2.47178   2.98947   2.74574   -0.395915  -0.429491   -0.0387027
H -1.63125  -2.3579   -0.918602  -0.293576  -0.0433065  -0.164162 
H  0.459036 -3.36817  -1.51199   -0.194065  -0.656295   -0.676795 
36
Energy=-230.4162981 Properties=species:S:1:pos:R:3:forces:R:3
C -4.03941    -2.26428   -4.38377  -0.644143    0.449829   0.932388  
N -2.77011    -2.73547   -3.87611  -1.8486     -1.04821   -1.74966   
C -1.98995    -2.83768   -5.09171   1.39569    -0.147231   0.0870754 
C -2.20642    -2.21359   -2.72351   0.71304     0.979604   1.70858   
C -1.94639    -3.01839   -1.58545   0.690731   -0.152134  -1.63585   
C -1.28577    -2.53256   -0.489813  1.21367     1.27075    1.48858   
C -0.95125    -1.15218   -0.390195 -2.41793     3.15525    0.284001  
C -0.776578   -0.0255579  0.725945  2.01218    -3.2851     1.79224   
C -1.14822     1.15315    1.2761   -0.666316   -1.25928   -1.89152   
C -0.633922    1.82635    2.4679    1.21043     0.183518   0.132812  
C -0.624369    1.22017    3.72718   0.649325    0.988545  -0.0384014 
C -0.00428384  1.85927    4.79583   0.00125382 -0.0524396  0.205345  
C  0.581848    3.10948    4.63402  -0.400643   -0.104404   0.56479   
N  1.1042      3.7984     5.79123   0.0890158   0.813435   0.264434  
O  0.700629    4.94412    6.0232    0.596499   -1.61501   -0.425911  
O  1.92542     3.18405    6.44863  -0.420708    0.392217   0.0153798 
C  0.54857     3.73496    3.41157   0.142187    0.845595  -0.38612   
C -0.019283    3.10254    2.34153  -1.19236    -0.582773  -0.807553  
C -1.28035    -0.339584  -1.46556  -0.470982   -0.339187  -0.718217  
C -1.87059    -0.850262  -2.58055  -0.917053   -1.01188   -0.857633  
H -3.77256    -1.70454   -5.27254  -1.10502     0.337709  -0.239893  
H -4.49239    -1.59915   -3.672    -0.496752    0.391077   0.454389  
H -4.76799    -3.0636    -4.58872   0.456349    0.0503223 -0.0947824 
H -2.33352    -2.3468    -6.07033   0.300946   -0.505654   1.56918   
H -1.06712    -2.42064   -4.77179   1.51052     0.476384  -0.527505  
H -1.81217    -3.87804   -5.27452   0.0263629  -0.744422  -0.501151  
H -2.0936     -4.08923   -1.65164  -0.242289    0.118715  -0.00797878
H -0.917208   -3.23126    0.270675 -0.543286    0.370624  -0.0486504 
H  0.0175208  -0.59515    1.21894   0.36182     0.821365   1.29603   
H -1.90021     1.74575    0.766843 -0.183476    0.0395335 -0.148457  
H -1.12672     0.304256   3.88582  -0.247974   -0.74649    0.0308815 
H  0.0297529   1.4267     5.79118  -0.130147   -0.0973554 -0.22442   
H  0.968081    4.72781    3.27311  -0.0454519  -0.173815   0.17984   
H -0.135348    3.65634    1.40252   0.297758   -0.446748   0.285478  
H -1.16346     0.72529   -1.38274   0.122908    0.141771  -0.144475  
H -2.29556    -0.182504  -3.28966   0.182432    0.485871  -0.843243  
36
Energy=-229.939555845 Properties=species:S:1:pos:R:3:forces:R:3
C -6.71005   0.917217    1.19075    0.989567    0.331248   1.17444   
N -6.19089  -0.0544122   0.25433   -3.25374    -0.0536374  0.912234  
C -6.95179   0.266913   -0.93448    0.125018   -0.347015  -1.48265   
C -4.8379   -0.338911    0.170206   1.91324    -0.154143  -0.0780716 
C -4.33015  -1.64234     0.402092  -1.11083     0.541544  -1.22605   
C -3.01128  -1.9516      0.207681   2.38139    -0.0169155 -0.563731  
C -2.06101  -0.938474   -0.105148   1.54256     3.75368    1.21324   
C -0.506203 -0.49608     0.0294482 -0.271137   -5.04727   -0.725156  
C  0.460228  0.445234    0.129831  -1.81124    -0.275464  -0.423804  
C  1.89936   0.238939   -0.0206229  0.195479    0.346582   0.34211   
C  2.46212  -0.942559   -0.511217   0.923896    0.74805    0.243831  
C  3.84246  -1.04321    -0.650926   0.0772916  -0.1536     0.00114624
C  4.67349   0.00792186 -0.280406  -0.0538075  -0.546363  -0.194376  
N  6.1062   -0.171444   -0.322096   0.991225    0.173789  -0.902764  
O  6.71355   0.229386   -1.32201   -0.847796   -0.546659   1.48646   
O  6.60488  -0.724457    0.642003  -0.13751     0.339476  -0.614612  
C  4.13832   1.16188     0.237964   0.336405    0.813173   0.205369  
C  2.78212   1.29319     0.342296  -1.39065    -0.311947   0.424445  
C -2.53742   0.356635   -0.249224  -1.36487     0.336764   0.211525  
C -3.86337   0.637938   -0.126321  -1.53242    -0.129111   0.655962  
H -5.87031   1.56536     1.41253   -0.150336    0.814539   0.562406  
H -7.0148    0.415979    2.09081   -0.114951   -0.230062   0.741057  
H -7.58519   1.47001     0.816195   0.75028    -0.136015   0.3848    
H -7.85117   0.977778   -0.884546   1.52464    -1.21086    0.174948  
H -6.1944    0.670649   -1.55997    0.240124    0.90413   -1.56919   
H -7.26676  -0.65264    -1.38457   -0.529358   -0.632653  -0.463815  
H -5.02415  -2.46115     0.545818  -0.00712152  0.157503   0.206552  
H -2.70171  -3.00335     0.188614  -0.0137133   0.444579   0.445354  
H -0.197455 -1.53653    -0.112677   1.62574     0.0246867  0.224232  
H  0.161321  1.48356     0.222301   0.127168    0.0968446  0.217636  
H  1.85219  -1.77713    -0.730072  -0.432152   -0.531199  -0.298882  
H  4.32444  -1.93977    -1.02889   -0.306361    0.0291652  0.0483713 
H  4.77235   1.98043     0.567953  -0.00903909 -0.214584  -0.0868765 
H  2.37553   2.17186     0.856622   0.0951241  -0.304362  -0.48291   
H -1.84329   1.1695     -0.358382  -0.191373    0.171165  -0.230335  
H -4.16801   1.65187    -0.0342856 -0.310755    0.814947  -0.532915  
36
Energy=-229.940105048 Properties=species:S:1:pos:R:3:forces:R:3
C -5.85435  -1.55157   3.01473    1.03937    0.197462   0.173847 
N -5.56011  -1.83915   1.62864   -1.51565   -1.96028   -0.23315  
C -6.71288  -1.34277   0.906008  -0.313007  -0.587535  -1.03758  
C -4.306    -1.61891   1.0834     2.08433    0.289536  -0.507215 
C -3.53477  -2.67116   0.52798   -1.43254    0.630927  -0.444294 
C -2.34824  -2.43961  -0.113413   2.09407    1.01412   -1.14546  
C -1.76719  -1.13983  -0.12959    0.790788   3.83707    1.55443  
C -0.422727 -0.219425 -0.266136   1.22272   -4.41276   -2.86385  
C  0.178314  0.99237  -0.287095  -1.92219    0.23082    0.517826 
C  1.4572    1.47648  -0.8244     0.554292  -2.11626   -0.608817 
C  2.32517   2.3847   -0.211969   0.156588  -0.442195  -0.893118 
C  3.58639   2.60718  -0.75492    0.0460366  0.131443   0.0406134
C  3.98466   1.95835  -1.91818    0.330669   0.50743    0.418049 
N  5.25115   2.30087  -2.52253    1.03146   -0.131269   0.45452  
O  6.27836   2.13021  -1.85539   -1.39002    0.349244  -0.890547 
O  5.20124   2.74832  -3.65447    0.203024  -0.318586   0.49969  
C  3.12939   1.09073  -2.55258   -0.0751665 -0.435824  -0.891263 
C  1.90311   0.828834 -2.00936   -1.00012    0.26003    0.260378 
C -2.47602  -0.11941   0.48793   -1.38262   -0.294276   0.820909 
C -3.6906   -0.349078  1.05752   -1.15593   -0.929835   1.04582  
H -5.84445  -0.469414  3.07209   -0.362768   0.549222   0.903577 
H -5.07444  -1.94412   3.64072    0.516933  -0.173083   0.34449  
H -6.80205  -1.98638   3.36766    0.390242   0.147368  -0.354646 
H -7.15485  -1.94193   0.0328688  1.0725     0.448422   1.17819  
H -7.40346  -1.29722   1.71155   -1.49401    0.0495039 -0.248692 
H -6.54935  -0.335076  0.581685   0.101036   0.808457  -0.618549 
H -3.9769   -3.65493   0.430714   0.0524533  0.0538062  0.25107  
H -1.89338  -3.23926  -0.7101     0.0615113  0.209906   0.550888 
H  0.126132 -1.07252  -0.677285   1.61005    0.533256  -0.148493 
H -0.377914  1.85035   0.0741658 -0.293514   0.150339   0.335943 
H  2.01336   2.94028   0.630954  -0.188998   0.292042   0.75103  
H  4.29484   3.30162  -0.313508  -0.278735  -0.0705448  0.105205 
H  3.4073    0.60197  -3.48252    0.0943335  0.175602   0.155702 
H  1.19199   0.221311 -2.5813     0.385816   0.0587945  0.515598 
H -2.02002   0.845628  0.611416  -0.42127    0.163091  -0.0247098
H -4.10765   0.390757  1.69631   -0.611694   0.784539   0.0326173
36
Energy=-230.58073014 Properties=species:S:1:pos:R:3:forces:R:3
C  1.21201    4.13017   -3.01261  -1.0793     -0.201368   0.734159 
N  0.895106   2.81561   -3.52499   0.161113    1.97766   -2.02217  
C  2.13013    2.41664   -4.16528   0.109666   -0.689812  -0.551363 
C  0.178843   1.90484   -2.76601  -0.935009   -1.32474    1.15023  
C -1.06135    1.37514   -3.20402   1.58946    -0.240243  -0.778069 
C -1.714      0.391059  -2.51227  -0.613894   -1.68231    1.46396  
C -1.24041   -0.0479998 -1.24333   0.242961    2.02057    3.54437  
C -1.78698   -0.623455   0.147784 -2.37317    -2.28042   -2.86173  
C -1.89502   -0.555125   1.49456   2.08959     0.760868  -1.26675  
C -2.44413   -1.51406    2.46465  -1.76914    -0.34368   -0.86957  
C -1.80265   -2.15267    3.52955  -0.984939    0.132352  -0.284167 
C -2.5311    -2.98078    4.37723   0.0147197   0.0012601  0.142269 
C -3.88595   -3.20524    4.16101   0.411545   -0.540972   0.135853 
N -4.5811    -4.16799    4.9835   -0.637715   -0.609532  -0.099159 
O -5.16404   -5.10444    4.42441   0.791854    1.41204    0.748488 
O -4.54407   -3.96513    6.18411  -0.0286093  -0.395888  -0.417056 
C -4.52285   -2.61428    3.09713  -0.90964    -0.0411271 -0.408029 
C -3.83172   -1.76472    2.27981   0.800042    0.0781131 -0.756144 
C -0.0717059  0.528612  -0.767221  0.466754    0.764274  -0.496868 
C  0.607724   1.45291   -1.49964   0.180194    1.25409   -1.04833  
H  0.287782   4.49059   -2.57632   0.0607677   0.46874    0.41617  
H  1.48176    4.76314   -3.83771   0.034967    0.282287  -0.406028 
H  2.05239    4.14946   -2.30189  -0.166415   -0.040475   0.198119 
H  2.56609    3.05329   -5.0146   -1.18688    -0.549918   1.2762   
H  2.79203    2.40298   -3.33487   1.79279    -0.0940816  0.403633 
H  2.04134    1.40517   -4.50648  -0.0607458  -0.62552   -0.525493 
H -1.41016    1.60539   -4.20305  -0.00811188  0.216358   0.13854  
H -2.54891   -0.13807   -2.98695   0.025102    0.512273   0.418435 
H -2.29377   -1.44552   -0.367418 -0.661095   -0.901495   1.15421  
H -1.3562     0.22821    2.01617   0.112563    0.341941  -0.0354119
H -0.759914  -2.05117    3.66674   0.77806     0.18257    0.158722 
H -2.07654   -3.49628    5.21783   0.141881    0.171394  -0.21165  
H -5.57209   -2.80593    2.8891    0.176956   -0.0886714  0.164381 
H -4.32277   -1.38762    1.37506   0.250411    0.110995   0.57241  
H  0.252314   0.322758   0.23633   0.232618   -0.078846   0.0414915
H  1.37116    2.02274   -1.0287    0.950647    0.0412983  0.176361 
36
Energy=-231.283387286 Properties=species:S:1:pos:R:3:forces:R:3
C -4.43475    2.89491   -4.06542    0.90758    -0.123109  -0.236812  
N -4.18404    2.96619   -2.64308   -0.695465    2.14745   -0.488712  
C -5.50635    3.0264    -2.05769   -0.0125599   0.49626    1.15358   
C -3.20414    2.19599   -2.03878    1.62974    -1.05846    0.82062   
C -2.10467    2.77955   -1.35969   -1.51919     0.170692   0.00263223
C -1.19876    2.02507   -0.66473    0.865041   -1.89431    1.2672    
C -1.24455    0.602676  -0.709201  -0.903974   -1.25829    1.20224   
C -0.620012  -0.631607  -0.0127257  2.27517     2.03       0.8238    
C -0.509362  -0.910253   1.30646   -0.832135    1.03116   -0.727589  
C  0.447336  -1.76118    2.01429    0.988066   -0.506905  -0.246721  
C  0.474696  -3.15114    1.87082    0.997731    0.477597   0.598747  
C  1.50021   -3.88525    2.45766    0.0261615  -0.235478   0.20889   
C  2.48432   -3.25588    3.21144   -0.264663   -0.519388  -0.21131   
N  3.46426   -4.05573    3.90897    1.24731    -0.427075  -0.260829  
O  4.60639   -4.11705    3.43873   -1.61483     0.141994   0.753455  
O  3.07411   -4.62482    4.91292    0.362404    0.242018  -0.553217  
C  2.4508    -1.89472    3.39265    0.53934     0.544393   0.382965  
C  1.47445   -1.154      2.7881    -1.59231     0.507502  -0.299564  
C -2.26876    0.0227359 -1.44384    0.205479    0.354414  -0.712619  
C -3.20697    0.784988  -2.06922   -0.218345    1.37182   -1.16026   
H -5.48414    2.63199   -4.12941    0.00860548  0.177495  -1.34374   
H -3.84758    2.10657   -4.49898    0.435436   -0.444155  -0.435899  
H -4.1943     3.81745   -4.61573   -0.214091   -0.0881165  0.365759  
H -6.05135    4.03352   -1.98416    1.19284    -1.08682   -0.331585  
H -6.0317     2.36685   -2.70336   -1.81273    -0.517948   0.230593  
H -5.49879    2.56965   -1.08883    0.026968    0.0493366  0.889281  
H -2.08182    3.85281   -1.21718    0.0418979  -0.0434021 -0.291167  
H -0.4963     2.51927    0.0169473 -0.0581     -0.253825  -0.5163    
H  0.0935888 -1.09924   -0.698407  -0.284194   -0.183564   0.192913  
H -1.18196   -0.413229   1.99683    0.00173011  0.384846  -0.0289317 
H -0.303469  -3.65371    1.36258   -0.490872   -0.321055  -0.523856  
H  1.56389   -4.96581    2.37208   -0.232654    0.165782  -0.098302  
H  3.18909   -1.3882     4.00851   -0.0763985  -0.198277  -0.0961163 
H  1.39643   -0.0873866  3.02924    0.12208    -0.421323  -0.412664  
H -2.26872   -1.03878   -1.61019   -0.163198   -0.259093   0.154903  
H -3.84583    0.329536  -2.786     -0.88786    -0.452168  -0.071381  
36
Energy=-229.568150927 Properties=species:S:1:pos:R:3:forces:R:3
C -3.54276  -2.35651    4.7035     1.09637    -0.122139  -0.228033  
N -4.1196   -2.24601    3.3821    -1.28848    -1.26659    0.572149  
C -5.38893  -1.57857    3.58275   -1.20468    -0.381141  -1.09705   
C -3.35529  -1.88419    2.28505    1.39561     0.380374  -1.64175   
C -3.18933  -2.74473    1.17041   -1.32326     0.743327   0.615558  
C -2.53161  -2.34595    0.0384888  1.26357     1.30639   -1.89468   
C -1.86293  -1.09003   -0.0146364  1.99321     3.29713    1.63953   
C -0.711887 -0.14209   -0.689292  -1.01066    -3.6142    -3.76207   
C -0.115534  1.06541   -0.817496  -2.34176    -0.252186   1.01159   
C  0.59626   1.66364   -1.95627    1.59398    -1.49744   -0.216609  
C  0.245328  2.77821   -2.72302    0.809108   -0.561106   0.110346  
C  1.09875   3.22025   -3.72863   -0.0227741   0.12705    0.0295946 
C  2.28513   2.54864   -4.00105   -0.302172    0.660056  -0.42675   
N  3.08901   2.96058   -5.12828    0.217063    0.912673  -0.12035   
O  3.26597   4.17181   -5.30421   -0.304982   -1.59576    0.143757  
O  3.52462   2.066     -5.8311     0.00561593  0.525279   0.23087   
C  2.62653   1.42984   -3.28101    0.738955   -0.720716   0.00728916
C  1.8202    1.00716   -2.2619    -0.931796   -0.441462   0.176457  
C -1.94843  -0.276923   1.10633   -0.720291   -0.547944   1.39843   
C -2.66835  -0.654395   2.19795   -0.498748   -1.19309    1.29833   
H -4.18981  -1.74237    5.3188     1.09328    -0.371361   1.16887   
H -2.55403  -1.93624    4.7043     0.766314    0.174892   0.14644   
H -3.45599  -3.3882     5.07743   -0.289766    0.174086  -0.223485  
H -6.34886  -2.01141    3.12679    1.55109     0.208071   0.262138  
H -5.43241  -1.61641    4.6432    -1.94366     0.227451   0.353119  
H -5.31786  -0.544374   3.313     -0.176954    0.852596  -0.557861  
H -3.75754  -3.66552    1.12544    0.188913   -0.0145144  0.177855  
H -2.60918  -2.9526    -0.871638   0.387378    0.0553195  0.447699  
H -0.553462 -0.880271  -1.48179    1.15504     0.66617   -1.00615   
H -0.306866  1.81815   -0.0606618 -0.191309    0.205472   0.203212  
H -0.685017  3.25778   -2.57848   -0.666764    0.419577   0.21357   
H  0.869315  4.08172   -4.34848   -0.158488   -0.129063   0.208714  
H  3.53071   0.869252  -3.50262   -0.114294    0.215885  -0.107887  
H  2.04825   0.0544899 -1.76965   -0.0438209   0.630172   0.0239864 
H -1.35733   0.618735   1.15991   -0.33768     0.170982   0.273763  
H -2.54582  -0.116708   3.10636   -0.383149    0.755753   0.569412  
36
Energy=-232.864403744 Properties=species:S:1:pos:R:3:forces:R:3
C -0.237774   0.269169  -5.77473   0.21984    -0.970598    0.972258 
N -0.398363   1.23833   -4.71365   1.8866      0.679031   -2.25598  
C -1.18564    2.26769   -5.358    -0.32671     0.866017    0.224905 
C -0.685641   0.842452  -3.41775  -0.523307   -0.555156    1.74896  
C  0.17186    1.15219   -2.33181  -0.526797    1.0165     -0.975828 
C -0.16493    0.863494  -1.03717  -0.889489   -0.22642     0.890579 
C -1.33596    0.111449  -0.736495  0.475704    0.600051    0.344289 
C -1.74401   -0.28252    0.600081  0.391329   -0.115735    0.640459 
C -1.00863   -0.0756358  1.71658  -0.0437223  -0.635357   -0.230766 
C -1.28635   -0.595887   3.05496   0.201076    0.737651    0.328686 
C -2.0149    -1.76058    3.31193   0.217376    0.408753    1.04244  
C -2.20748   -2.17838    4.62468  -0.213155   -0.0863098  -0.23195  
C -1.70862   -1.43494    5.68826  -0.799472   -0.707995    0.137706 
N -2.03121   -1.83332    7.03874  -0.502001   -0.375477    0.0560151
O -3.09538   -2.43291    7.23208   1.41982     0.69528    -0.239649 
O -1.21662   -1.53137    7.89271  -0.47379    -0.153588   -0.0323282
C -1.02226   -0.268458   5.45385   0.656149    0.704327    0.422383 
C -0.78783    0.133898   4.1691   -0.229754    0.363769   -1.07314  
C -2.13697   -0.270386  -1.80308   0.181341   -0.446096    0.319896 
C -1.82911    0.0874565 -3.07962   1.23449    -0.00338477 -1.00507  
H  0.307954  -0.551653  -5.32432  -0.018167   -0.576867   -0.321974 
H  0.362463   0.706674  -6.55095   0.365364    0.203969   -0.2955   
H -1.18215   -0.053564  -6.23922  -0.00149983 -0.204161    0.214294 
H -0.96221    2.57233   -6.4415    0.187948   -0.858195    1.70732  
H -2.16203    1.85684   -5.28222  -1.71272     0.177681   -0.672822 
H -1.17159    3.14632   -4.74547   0.105729    0.802107    0.258783 
H  1.02019    1.80429   -2.49869   0.0724933  -0.228364   -0.191204 
H  0.415306   1.3052    -0.218273 -0.0939408  -0.476135   -0.438939 
H -2.69203   -0.820163   0.701384  0.290903    0.282339   -0.206431 
H -0.0459319  0.413539   1.61685  -0.193363    0.157919    0.142237 
H -2.46252   -2.29923    2.52078  -0.163977   -0.486457   -0.593264 
H -2.76474   -3.07665    4.8728    0.0396291   0.129246   -0.224728 
H -0.656406   0.346196   6.27193  -0.15409    -0.225974   -0.0173332
H -0.335977   1.11818    3.99903   0.010853   -0.584547   -0.0182177
H -2.95757   -0.943921  -1.6374   -0.320671    0.0169861   0.116872 
H -2.33569   -0.387962  -3.88379  -0.770017    0.0751945  -0.54296  
36
Energy=-231.480207589 Properties=species:S:1:pos:R:3:forces:R:3
C -4.69473  -2.86381    3.41979   1.02783   -0.133915   0.379791 
N -4.65605  -2.97519    1.9784   -0.54413   -1.85485    2.03333  
C -6.06194  -2.98708    1.63247  -0.593781   0.577082  -0.976945 
C -3.75409  -2.23817    1.22883   1.40324    1.29329   -1.00734  
C -2.77108  -2.85835    0.416686 -1.80318   -0.206813  -0.172616 
C -1.95525  -2.13698   -0.412111  0.662337   1.39324   -0.986588 
C -1.96607  -0.713346  -0.391157  1.76165    0.365748   2.37006  
C -0.856437  0.288728  -0.72256   0.368388  -1.03489   -2.4756   
C  0.302443  0.805239  -0.253144 -1.48455   -1.23417    0.683825 
C  1.30191   1.62565   -0.936122 -0.467479   1.16506   -0.519541 
C  1.97185   1.19358   -2.08409   0.198956   1.12227    0.148818 
C  2.81205   2.06965   -2.76345   0.108656  -0.288661  -0.0170059
C  3.01745   3.36335   -2.29771   0.605504  -0.486097  -0.70779  
N  3.98776   4.20497   -2.95857   0.270348  -0.298893  -0.54526  
O  4.72381   3.68962   -3.80826  -0.922553   0.7694     1.06991  
O  4.0072    5.3723    -2.61077   0.292556  -0.332281  -0.351824 
C  2.39522   3.79138   -1.15039  -0.1596     0.778621   0.635731 
C  1.5339    2.95743   -0.494587 -0.257546  -1.15309    0.819526 
C -2.86695  -0.0974825  0.465681  0.236698  -0.0687581  0.076722 
C -3.72456  -0.827137   1.2302   -0.399013  -1.35803    0.741793 
H -5.58599  -3.41569    3.6946    0.517987  -0.235456   0.705363 
H -4.8211   -1.83268    3.69367  -0.163545   0.791179   0.555233 
H -3.79397  -3.22788    3.93729  -0.197319  -0.105607  -0.306033 
H -6.87385  -2.80573    2.4228    1.47988   -0.0193004 -0.98551  
H -6.09288  -2.22971    0.888613 -1.08101    0.913952  -0.941447 
H -6.26683  -3.91479    1.13776  -0.411172  -0.777127  -0.176048 
H -2.78958  -3.93422    0.294606  0.0587929  0.0387986  0.279187 
H -1.36392  -2.65893   -1.17386   0.122975   0.262328   0.621417 
H -1.12027   0.483619  -1.76682   0.669691   0.65125   -0.27707  
H  0.546865  0.657112   0.792964 -0.037425  -0.185636   0.152881 
H  1.88432   0.192982  -2.41205  -0.241054  -0.702074  -0.300092 
H  3.35175   1.77958   -3.65987  -0.140433  -0.123658   0.17259  
H  2.57115   4.78594   -0.749379  0.0845412 -0.149329  -0.214265 
H  1.13068   3.27244    0.474992 -0.107987  -0.116767  -0.579048 
H -2.82272   0.966538   0.608452 -0.0361451  0.258529  -0.0787876
H -4.24882  -0.344736   2.01873  -0.822115   0.484644   0.172636 
36
Energy=-230.188224 Properties=species:S:1:pos:R:3:forces:R:3
C -6.41587    1.50632  -1.70946  -0.102073  -0.0117952  0.929597 
N -5.65842    0.386581 -2.22308  -2.05344    0.75142   -0.573085 
C -5.69961    0.618316 -3.65256   1.27498   -0.512877  -0.471531 
C -4.47345   -0.012492 -1.62711   1.90603   -0.401527   1.12582  
C -4.3151    -1.30455  -1.06495  -0.304928   0.445355  -1.64992  
C -3.11243   -1.7413   -0.579461  2.31422   -0.288211   0.631826 
C -1.99608   -0.861836 -0.492355  0.94587    3.65948    1.87958  
C -0.660039  -0.553074  0.360493 -0.0896397 -4.78171   -0.177265 
C  0.204276   0.304828  0.949647 -1.14379    1.01718   -1.78959  
C  1.56281    0.117646  1.48248  -0.583496  -2.00332    0.915945 
C  2.67923    0.950396  1.36643  -0.31758   -0.794893   0.553752 
C  3.85454    0.625945  2.03601   0.128437  -0.0199547  0.0361235
C  3.94258   -0.534013  2.79727   0.289158   0.535269  -0.250922 
N  5.21098   -0.905476  3.38016   0.719232   0.365131   1.0756   
O  5.53059   -0.386065  4.45599  -0.420558  -0.750033  -1.56484  
O  5.87846   -1.70369   2.74666  -0.301055   0.410161   0.50484  
C  2.86597   -1.38181   2.89139  -0.134971  -0.85486    0.464167 
C  1.69078   -1.05657   2.27448  -0.404611   0.103348  -0.950518 
C -2.16872    0.432242 -0.962022 -1.10305    0.417549  -0.473351 
C -3.34837    0.831642 -1.51092  -1.6347     0.0217801 -0.184493 
H -6.9981     1.83342  -2.56296  -0.541777   0.301676   0.600684 
H -5.74281    2.29236  -1.42076   0.283181   0.829661   0.264485 
H -7.04059    1.27709  -0.83258   0.108038  -0.181842  -0.314004 
H -5.4481     1.63566  -4.11997  -0.0392906 -1.00787    1.03232  
H -5.00981   -0.120309 -3.97887   0.845381  -0.498766  -1.24945  
H -6.66635    0.312487 -3.99789  -0.66596    0.0257564 -0.281253 
H -5.10207   -2.03691  -1.19558  -0.0853825  0.184463   0.166268 
H -2.97706   -2.80581  -0.353886 -0.155866   0.507648   0.356635 
H -0.409108  -1.61848   0.363641  1.44854   -0.136952   0.785616 
H -0.0137338  1.36633   0.908186 -0.303067   0.266963  -0.055583 
H  2.65378    1.7974    0.735273 -0.0742751  0.725106  -0.38456  
H  4.74617    1.2428    1.97706  -0.285318   0.0596543 -0.172801 
H  2.92593   -2.31155   3.45077   0.136271   0.185589  -0.0540079
H  0.877809  -1.79205   2.26755   0.250929   0.572673   0.211014 
H -1.39844    1.16373  -0.800551  0.0141371  0.140395  -0.255159 
H -3.51837    1.869    -1.6669    0.0804284  0.71835   -0.681932 
36
Energy=-234.080150522 Properties=species:S:1:pos:R:3:forces:R:3
C  4.54937     0.325422   4.639     0.129351   0.420516   -0.28111    
N  3.96261    -0.81135    3.98085  -0.0684864  0.118397    0.238224   
C  4.13088    -2.11009    4.57521  -0.227254  -0.0787109   0.0567289  
C  3.12015    -0.633351   2.93455  -0.963168  -0.0891838  -0.680612   
C  3.28138     0.408925   2.00017   0.451688  -0.15205     0.218423   
C  2.4687      0.519122   0.904761 -0.194437   0.114757   -0.279877   
C  1.38967    -0.354941   0.677295  0.280416   0.0648102   0.314546   
C  0.508876   -0.262681  -0.443629 -0.0887823  0.122937   -0.565779   
C  0.599802    0.603951  -1.47583  -0.170861   0.0277018  -0.329108   
C -0.285148    0.719979  -2.62412   0.028908  -0.0415778   0.443264   
C -1.46655    -0.0296314 -2.77265   0.210213   0.0412027   0.0259701  
C -2.30038     0.167115  -3.84605   0.160465   0.184559   -0.0104536  
C -1.98187     1.12388   -4.81651   0.0363462 -0.51435     0.324683   
N -2.82465     1.28827   -5.94614  -0.423417  -0.0954791   0.0635587  
O -3.80009     0.564066  -6.05835   0.126646  -0.0551515   0.133841   
O -2.54384     2.15739   -6.74214   0.203656   0.342761   -0.324779   
C -0.81468     1.86753   -4.69102  -0.0415523  0.18575    -0.144125   
C  0.00715664  1.67654   -3.61023   0.0810128 -0.027821    0.190526   
C  1.18234    -1.36116    1.63621   0.382508   0.258576   -0.054185   
C  2.01827    -1.49694    2.71684   0.200482   0.214647    0.102224   
H  4.48157     0.216912   5.71281   0.0679736 -0.194539    0.336775   
H  4.02014     1.25675    4.38917   0.0139276 -0.367109   -0.071417   
H  5.59806     0.46925    4.35718   0.0733752 -0.103451    0.0698902  
H  3.62436    -2.22692    5.54956   0.0589316  0.125961   -0.248595   
H  3.76383    -2.87235    3.8847    0.0046051  0.0977984   0.140119   
H  5.18717    -2.29699    4.71193   0.400409  -0.00124993  0.196408   
H  4.12583     1.08567    2.09022  -0.182911  -0.086687    0.0775386  
H  2.69311     1.30857    0.194123 -0.145233  -0.140894    0.103056   
H -0.277876   -0.995888  -0.470119 -0.200856  -0.164891    0.108504   
H  1.41396     1.31038   -1.48573   0.0907987  0.111557    0.000360436
H -1.71562    -0.773468  -2.03295  -0.0643875  0.0117441  -0.0029122  
H -3.21131    -0.389306  -3.94103  -0.211757  -0.159024   -0.0898574  
H -0.591228    2.60403   -5.44598   0.0593028  0.0368146  -0.0461034  
H  0.893048    2.28343   -3.50416   0.0630065 -0.00792354 -0.0227248  
H  0.368863   -2.05332    1.51716  -0.197917  -0.0583944  -0.0209987  
H  1.78164    -2.24581    3.45312   0.0569967 -0.142002    0.027997   
36
Energy=-232.836979031 Properties=species:S:1:pos:R:3:forces:R:3
C  6.29075  -1.33677    2.70852     0.389883    -0.509434    0.366718 
N  4.88831  -1.65275    2.76743     0.410144    -0.17509     0.271615 
C  4.38074  -2.44104    3.85809     0.0304316    0.0651141   0.232919 
C  4.03053  -1.04739    1.91074    -1.04094      0.755742   -0.596634 
C  4.38345  -0.726562   0.584878    0.10654     -0.360253    0.421794 
C  3.47464  -0.192228  -0.287507   -0.886217     0.665404   -0.690083 
C  2.15977   0.127989   0.0980065  -1.1179      -1.18071     1.65854  
C  0.996843  0.587733  -0.640394   -0.0250034    0.983768   -2.11927  
C -0.326334  0.317377  -0.669894   -0.156577    -1.07903     1.20454  
C -1.47753   0.697656  -1.50831     1.40345      1.6368     -0.830093 
C -2.70947   1.2048    -1.05576     0.693742    -0.568531    0.23746  
C -3.5973    1.78982   -1.92506     0.0382072   -0.198674   -0.584026 
C -3.28597   1.88856   -3.28592     0.342266    -0.376304    0.873643 
N -4.2286    2.4609    -4.17886    -0.352029     0.720577   -0.905125 
O -3.92361   3.47385   -4.78668     0.213562    -0.363723    0.281544 
O -5.29195   1.89627   -4.31419    -0.138761    -0.158199    0.276552 
C -2.07762   1.38529   -3.75251    -0.377868     0.273563   -0.377846 
C -1.1891    0.814547  -2.87799     0.000992644 -0.028495    0.199793 
C  1.81573  -0.131135   1.43572     0.793893    -0.53698     0.162934 
C  2.714    -0.701254   2.3035      0.478066    -0.0158906   0.0898832
H  6.62834  -1.29602    1.68197     0.0872387    0.118156   -0.150913 
H  6.88916  -2.11851    3.1991     -0.256728     0.105661   -0.0722127
H  6.53324  -0.391001   3.20508    -0.107921     0.103337   -0.0296657
H  3.67125  -1.9049     4.51289     0.307432    -0.152856   -0.209266 
H  3.90125  -3.34139    3.4682     -0.243101     0.0316431  -0.0201302
H  5.21981  -2.76954    4.45593     0.141508    -0.00894794  0.253931 
H  5.36647  -0.995761   0.210175   -0.228299     0.162509    0.0253543
H  3.79978  -0.0314773 -1.31075    -0.186939     0.0533401   0.0421928
H  1.37126   1.34207   -1.30977    -0.326101     0.450799   -0.922532 
H -0.721738 -0.399972   0.030861    0.299001    -0.430905    0.685951 
H -2.95982   1.12648   -0.00996617  0.0338995    0.0862573   0.0993185
H -4.52327   2.19656   -1.57072    -0.24579      0.0492589   0.108828 
H -1.85428   1.47738   -4.80321     0.0742768   -0.0330522  -0.081628 
H -0.238878  0.458339  -3.24483    -0.00215726  -0.0219088   0.0177896
H  0.826787  0.0996552  1.78746    -0.094539     0.0968522   0.0277585
H  2.42087  -0.824596   3.33199    -0.0576638   -0.159796    0.0503778
36
Energy=-233.500286269 Properties=species:S:1:pos:R:3:forces:R:3
C -4.23917   -1.81878   -1.14781    0.267538  -0.248839   -0.327203  
N -3.6166    -0.800841  -0.344125  -0.442255  -0.258276    0.0584545 
C -4.44253    0.0572003  0.46219   -0.120743  -0.0122785   0.0872732 
C -2.26876   -0.770687  -0.20782    1.4327     0.0581489   0.494267  
C -1.39308   -1.13952   -1.24828   -0.814571   0.156429    0.0405354 
C -0.0362063 -1.02108   -1.11647    1.01619    0.212127    0.320012  
C  0.568911  -0.588422   0.0779698 -1.71389    0.846179   -0.336293  
C  1.96076   -0.294275   0.299569   1.86462    0.00839933 -0.302201  
C  2.73714    0.752196  -0.0566391 -0.765871  -0.146606    0.139123  
C  4.1691     0.935564   0.124131   0.180219  -0.540552    0.0907376 
C  4.94171    0.0916629  0.943031  -0.265942   0.184379   -0.173972  
C  6.30595    0.231322   1.01738    0.16128    0.148331   -0.325698  
C  6.95156    1.22567    0.273676  -0.608828  -0.333598    0.358846  
N  8.35587    1.3897     0.393613   0.696412  -0.311504   -0.133823  
O  9.05356    0.398334   0.531329  -0.405394   0.0461843   0.120809  
O  8.8002     2.51526    0.334271  -0.0514164  0.370311   -0.0921045 
C  6.20383    2.07413   -0.533861   0.358606   0.106358    0.0514433 
C  4.84364    1.92137   -0.614824  -0.486773  -0.133825    0.0963057 
C -0.29344   -0.276598   1.14291    0.0254822 -0.219984   -0.551852  
C -1.65662   -0.359157   1.00182   -0.403875  -0.309091   -0.375257  
H -5.17032   -2.13625   -0.69881   -0.307707   0.0332674   0.100543  
H -3.61045   -2.71821   -1.22256    0.0345114  0.297909    0.10862   
H -4.43069   -1.47779   -2.171     -0.11296    0.0727005  -0.024103  
H -4.32474   -0.0932121  1.54988   -0.04728   -0.0175182  -0.352532  
H -4.23476    1.10119    0.218312   0.137139   0.0866392   0.158405  
H -5.47583   -0.123818   0.199717  -0.264173  -0.0692417   0.0408109 
H -1.79735   -1.43218   -2.2127     0.0382755 -0.0601106   0.229982  
H  0.572409  -1.26268   -1.98238    0.101942   0.0527025   0.211729  
H  2.42821   -1.11551    0.813707   0.478706  -0.286348    0.266577  
H  2.27154    1.60304   -0.527042  -0.231985   0.0422917  -0.304008  
H  4.4512    -0.672461   1.52442    0.0193954 -0.00873971  0.0255086 
H  6.89187   -0.430191   1.6236     0.182958  -0.120363    0.193962  
H  6.72125    2.82907   -1.10365   -0.0129996  0.0848887  -0.0402052 
H  4.27637    2.56276   -1.27148   -0.0327578  0.0398924  -0.00980562
H  0.113759   0.052858   2.08134    0.136379   0.0392782   0.148414  
H -2.27074   -0.166676   1.86479   -0.0429396  0.190457    0.00669987
36
Energy=-233.137242385 Properties=species:S:1:pos:R:3:forces:R:3
C  0.359538   4.62365    -3.41599   -0.138355    0.294826  -0.341362   
N -0.517882   3.63464    -2.84852    0.148789    0.380263  -0.00324982 
C -1.9317     3.69873    -3.10699   -0.00314734  0.212774  -0.518534   
C  0.010136   2.56535    -2.20509    0.296022   -1.3702     0.518048   
C  1.19105    2.6476     -1.44084   -0.438361    0.520626  -0.240069   
C  1.65964    1.57538    -0.73142    0.0931661  -0.696268   0.46373    
C  1.03391    0.315632   -0.770553  -0.923812    1.23819   -0.152632   
C  1.41814   -0.819637    0.0148132  0.975044   -0.878491   1.29092    
C  1.72555   -0.88791     1.32844    0.836274    1.03509   -1.51865    
C  2.37244   -1.99356     2.03922   -0.662629   -1.06186    0.586807   
C  3.73638   -2.29467     2.20861   -0.843477    0.732435  -0.545525   
C  4.13674   -3.35968     2.97779   -0.438125   -0.49216    0.376992   
C  3.18395   -4.16826     3.60789   -0.0187578   0.839476  -0.881102   
N  3.59945   -5.29239     4.36756    0.60051    -1.16124    0.433733   
O  3.96387   -6.29284     3.77187   -0.193017    0.551029  -0.0525448  
O  3.59333   -5.20026     5.57558   -0.195202    0.205867   0.0648162  
C  1.83198   -3.89135     3.44481    0.251033   -0.441567   0.486298   
C  1.43833   -2.81866     2.68692    0.256743    0.195957  -0.105514   
C -0.11035    0.206517   -1.57909    0.476512    0.329803   0.0911569  
C -0.604035   1.2899     -2.26285    0.204918    0.444628  -0.127197   
H  0.332657   5.52882    -2.8249     0.169557    0.476395   0.286908   
H  0.0371975  4.90703    -4.42874   -0.049246   -0.214557   0.102748   
H  1.39545    4.27687    -3.49651   -0.328984   -0.116297   0.151054   
H -2.57916    3.69308    -2.21238    0.546008    0.0322399 -0.142894   
H -2.13909    4.59454    -3.69611   -0.0344071   0.0160525  0.214365   
H -2.19319    2.85173    -3.72633   -0.481184   -0.28484   -0.259301   
H  1.69265    3.60407    -1.32785   -0.0490191  -0.171366  -0.131162   
H  2.5388     1.73116    -0.113846  -0.0829915  -0.223153  -0.0425615  
H  1.48573   -1.72305    -0.565315   0.0787573  -0.441402  -0.0891464  
H  1.61313   -0.00119808  1.93101   -0.00418719  0.279884   0.0953103  
H  4.47648   -1.6807      1.72097    0.0331272   0.0667551 -0.0170802  
H  5.17753   -3.56939     3.1234     0.271117   -0.0577021 -0.0371004  
H  1.11454   -4.52245     3.94411   -0.125616   -0.0257528 -0.00774871 
H  0.387428  -2.59163     2.59512   -0.012229   -0.0256551 -0.0557462  
H -0.625381  -0.733916   -1.65208   -0.0328053  -0.209441   0.000852581
H -1.44771    1.13986    -2.91448   -0.182027    0.0196704  0.105384   
36
Energy=-233.661160888 Properties=species:S:1:pos:R:3:forces:R:3
C  6.12245  -2.61232    1.31688    0.296384   -0.148797  -0.766509  
N  4.75486  -2.99966    1.53931    0.629889   -0.264915   0.220248  
C  4.50718  -4.20958    2.27634   -0.143803    0.0299337  0.493328  
C  3.74591  -2.15009    1.22877   -0.965991    0.637334   0.11875   
C  3.79934  -1.28288    0.119494   0.247206   -0.42951   -0.0170961 
C  2.73478  -0.494502  -0.223554  -0.288125    0.219615  -0.12953   
C  1.55325  -0.451759   0.539465   0.437902   -0.3322    -0.00812917
C  0.422114  0.358137   0.214407  -0.342238    0.455643  -0.417506  
C  0.22063   1.05325   -0.926199  -0.084072    0.170252   0.335556  
C -0.90598   1.92071   -1.23455    0.0710302  -0.0656033 -0.0644654 
C -1.74609   2.51738   -0.276488   0.330544   -0.425697  -0.159184  
C -2.76301   3.36037   -0.652532   0.0163317   0.264365  -0.477244  
C -2.98014   3.63824   -2.00689    0.484839   -0.655514   0.489123  
N -4.05546   4.47932   -2.39385   -0.989943    0.337575  -0.305967  
O -4.98867   3.98446   -3.0044     0.497991   -0.0993042  0.0397587 
O -4.00913   5.64829   -2.07889    0.179891    0.141367   0.222297  
C -2.16592   3.05108   -2.96781   -0.366244    0.207806  -0.113754  
C -1.14356   2.22105   -2.58593    0.261337   -0.0580892  0.223913  
C  1.51324  -1.2674     1.6832     0.330922    0.0302934 -0.343845  
C  2.56529  -2.08699    2.00945    0.267651    0.148696  -0.211159  
H  6.41379  -1.82148    1.99447    0.168808    0.258693   0.403039  
H  6.26487  -2.21586    0.300809  -0.0310697  -0.204881   0.183365  
H  6.81252  -3.45549    1.4297    -0.319694    0.0840248  0.0556181 
H  5.28176  -4.44853    3.02633   -0.259559    0.334926  -0.318972  
H  3.53818  -4.1267     2.77307    0.316145   -0.252912   0.0928242 
H  4.43197  -5.03672    1.58384    0.11235    -0.46137   -0.265487  
H  4.66204  -1.30576   -0.53961   -0.145556    0.0969062  0.183883  
H  2.82445   0.0995287 -1.12781   -0.0873544  -0.017925   0.209418  
H -0.353409  0.378544   0.959674  -0.183346   -0.0132878  0.219856  
H  0.967782  0.999776  -1.70137    0.00590316 -0.0454526 -0.150464  
H -1.58973   2.30305    0.76855    0.0137973   0.0365952  0.034487  
H -3.38401   3.83141    0.0829251 -0.183432    0.0902909  0.198714  
H -2.34581   3.28354   -4.00508    0.0285552  -0.0635805 -0.102583  
H -0.495403  1.79789   -3.33773   -0.0056484  -0.0381351 -0.0287249 
H  0.638263 -1.27014    2.30722   -0.152864    0.0791135  0.120217  
H  2.50923  -2.64718    2.92702   -0.148538   -0.0462571  0.0362228 
36
Energy=-232.997698836 Properties=species:S:1:pos:R:3:forces:R:3
C  6.39861   1.33439  -2.47391    0.779919   -0.101681   0.331373  
N  5.60662   1.74213  -1.34405    0.451319    0.0331062 -0.199719  
C  5.95369   2.95342  -0.649758   0.0424125   0.354571  -0.473337  
C  4.46029   1.08125  -1.05192   -1.299      -0.300019   0.357808  
C  4.31719  -0.307915 -1.23941    0.427257    0.372909   0.198846  
C  3.1801   -0.967288 -0.858922  -1.18753    -0.57417    0.403547  
C  2.06611  -0.297179 -0.320385  -0.671401    2.32733    0.180343  
C  0.756123 -0.70446   0.165383  -0.270057   -2.13918   -0.468306  
C -0.423721 -0.112905  0.453117   1.70829     0.560006   0.844786  
C -1.62601  -0.706732  1.05109   -0.544122   -0.754772  -0.833417  
C -2.13884  -0.645597  2.35989    0.813549    0.317713  -0.620268  
C -3.35071  -1.21074   2.67324   -0.271656   -0.0983063 -0.402727  
C -4.09781  -1.86268   1.68559    0.629789    0.246138   0.148639  
N -5.33249  -2.47441   2.0245    -0.404492   -0.498883  -0.131872  
O -5.81227  -3.28701   1.25117    0.213357    0.254598  -0.0302741 
O -5.84183  -2.17984   3.08357   -0.0711409   0.172601   0.305496  
C -3.60313  -1.94061   0.389327  -0.409519   -0.202851  -0.0158024 
C -2.39905  -1.36275   0.0790258 -0.00519699 -0.0386233  0.179668  
C  2.17536   1.09748  -0.186277   1.16895     0.192797  -0.401169  
C  3.3285    1.75716  -0.53278    0.239255   -0.132964  -0.217146  
H  5.98033   0.45179  -2.93812   -0.216737    0.0374038 -0.139577  
H  7.4179    1.06445  -2.16078   -0.0012352   0.0913469  0.023707  
H  6.49499   2.12523  -3.22567   -0.175958    0.0799402  0.0925033 
H  6.66545   2.83459   0.186213  -0.147305   -0.284457  -0.375574  
H  6.36491   3.65815  -1.37558    0.206895    0.0743258  0.0849244 
H  5.04434   3.39618  -0.267114   0.105819    0.199231   0.286357  
H  5.1585   -0.890814 -1.60221   -0.21166     0.0879877  0.0253712 
H  3.1667   -2.04668  -0.974314  -0.184466    0.0708545  0.0147563 
H  0.79886  -1.77914   0.188107  -0.623348   -0.760305   0.491303  
H -0.492502  0.960659  0.384423  -0.0579846   0.327073   0.0117216 
H -1.56625  -0.151094  3.12807    0.0523909   0.0507884  0.0413835 
H -3.74775  -1.13954   3.66607   -0.08078    -0.0508635  0.257658  
H -4.19736  -2.44138  -0.357969  -0.0282728  -0.0524374 -0.0708167 
H -2.04031  -1.39868  -0.938021   0.0385738  -0.0315882  0.00374914
H  1.35272   1.66195   0.213253   0.0318069   0.0831833 -0.0330807 
H  3.34033   2.83159  -0.466632  -0.0477368   0.0872     0.129143  
36
Energy=-233.109701651 Properties=species:S:1:pos:R:3:forces:R:3
C  6.99182      0.330134  0.49911    0.113903   -0.537601  -0.24634    
N  5.90169      0.295214  1.43727    0.485778   -0.116513   0.0682915  
C  6.15294      0.706299  2.79232   -0.15594     0.246399  -0.021824   
C  4.63715      0.066601  1.00731   -1.43314     0.0918545 -0.349363   
C  4.3459      -0.800628 -0.0643629  0.434635   -0.0222489  0.606482   
C  3.05657     -1.08136  -0.426757  -1.26331    -0.162192  -0.156081   
C  1.95044     -0.477935  0.199657   0.990425    1.76994    0.428703   
C  0.527649    -0.521951 -0.0670349 -1.38368    -0.968786  -1.71362    
C -0.340427     0.353484 -0.61914    1.14487     0.214611   1.81107    
C -1.78798      0.209252 -0.818676  -0.346156   -0.781838  -0.825939   
C -2.88073      0.74647  -0.113701   1.10855    -0.0668343 -0.0260944  
C -4.16918      0.549417 -0.546409  -0.0627756  -0.138575  -0.538403   
C -4.41454     -0.19705  -1.70452    0.494439    0.248154   0.670475   
N -5.75179     -0.432502 -2.11645   -0.721074    0.294769  -0.270944   
O -6.59245      0.42498  -1.90064    0.374945   -0.0937727  0.202509   
O -5.99288     -1.47526  -2.68423    0.124367   -0.277827  -0.149338   
C -3.34818     -0.742761 -2.40891   -0.47707    -0.144964  -0.205305   
C -2.06313     -0.531366 -1.97999   -0.0708039   0.0693297  0.173986   
C  2.23201      0.435974  1.22945    0.613709   -0.310035  -0.301186   
C  3.52313      0.691836  1.61998    0.612154   -0.10281   -0.0984913  
H  7.21771      1.3482    0.212832   0.225855    0.505012   0.000757248
H  6.74092     -0.202919 -0.429744   0.0147709   0.172144   0.417889   
H  7.89567     -0.139546  0.901996  -0.119489    0.0849044  0.131472   
H  6.38707      1.7802    2.89955   -0.0862636  -0.210902  -0.109345   
H  5.28524      0.463431  3.40931    0.0913367   0.103525  -0.0931385  
H  6.98241      0.132661  3.18255    0.43464    -0.110469   0.0943734  
H  5.15181     -1.33784  -0.555383  -0.223102    0.120087   0.0243719  
H  2.9078      -1.80846  -1.21908   -0.169543    0.160592   0.0182188  
H  0.193103    -1.53266   0.087314  -0.721314   -0.417353   0.147637   
H -0.000951389  1.35558  -0.825396   0.236827    0.287443  -0.0417862  
H -2.70058      1.31699   0.783263   0.0316744   0.0434903  0.0601714  
H -4.996        0.981777 -0.0192911 -0.223317    0.0521406  0.156221   
H -3.55847     -1.30881  -3.30205    0.00898929 -0.074929  -0.0651215  
H -1.24057     -0.930049 -2.55342    0.013671   -0.0277132  0.025444   
H  1.4261       0.931959  1.73887   -0.149321    0.11275   -0.0037124  
H  3.68829      1.44361   2.37262    0.0507614  -0.0117788  0.177954   
36
Energy=-233.50856831 Properties=species:S:1:pos:R:3:forces:R:3
C  3.3294     0.441991  -5.28685  -0.283138   -0.519553  -0.352413  
N  3.98601    0.0964983 -4.05423   0.439326   -0.0480367 -0.582546  
C  5.4168    -0.0492121 -4.04746   0.115386    0.125438   0.118155  
C  3.29488    0.104595  -2.88871  -0.467189    0.258844   1.24394   
C  1.94136   -0.278509  -2.80722   0.374015   -0.21637   -0.424354  
C  1.28765   -0.343054  -1.6068   -0.239368    0.0904325  0.462507  
C  1.90032    0.0273651 -0.395415  0.262608    0.251139  -0.845403  
C  1.24519    0.0332859  0.874779 -1.38362    -0.597459   1.08266   
C -0.0808096 -0.0918049  1.10023   0.0349423  -0.304961  -0.916444  
C -0.918603  -0.161148   2.29969   1.00619     0.361679   1.42308   
C -0.989939  -1.30861    3.11081   0.110468    0.339783  -0.553108  
C -1.59619   -1.26916    4.34251  -0.188667    0.405763   0.227221  
C -2.15793   -0.0759134  4.81074   0.294058   -0.513281  -0.624575  
N -2.82133   -0.0588088  6.06493   0.0914109  -0.0340573  0.855932  
O -2.3542    -0.708769   6.98574   0.0182519  -0.0763727 -0.436514  
O -3.81851    0.621648   6.16709  -0.191865    0.257943  -0.156678  
C -2.10472    1.06533    4.01965  -0.393529   -0.0358635  0.321253  
C -1.4862     1.02364    2.79666   0.18729    -0.220709  -0.461402  
C  3.23187    0.469911  -0.473533 -0.371455   -0.358728  -0.257439  
C  3.90201    0.500738  -1.67142  -0.082119   -0.0716755 -0.473593  
H  2.86475    1.41596   -5.21668  -0.0778554   0.46676   -0.0141151 
H  2.5227    -0.26841   -5.52016   0.171741   -0.0119942 -0.00119128
H  4.01868    0.43242   -6.13812  -0.0358116   0.026184   0.346041  
H  5.959      0.844417  -3.69106  -0.147751   -0.179982  -0.100238  
H  5.69391   -0.907876  -3.43226   0.0211625   0.105996   0.178128  
H  5.74235   -0.270231  -5.0547    0.127851    0.0389755 -0.241624  
H  1.42638   -0.625486  -3.69806   0.0818304   0.173174   0.148059  
H  0.265487  -0.708728  -1.61409   0.139373    0.0941908  0.126688  
H  1.89947    0.0684968  1.72799   0.161323    0.218246   0.261504  
H -0.741822  -0.179064   0.253214  0.00298435  0.131392  -0.600441  
H -0.565623  -2.23352    2.75445   0.0878269  -0.0151616 -0.0192006 
H -1.62569   -2.13994    4.96644  -0.0605492  -0.227738   0.166633  
H -2.53754    1.97581    4.40176  -0.0304267   0.088452  -0.0218085 
H -1.41968    1.9238     2.20535   0.0406645   0.0198875 -0.0345544 
H  3.7479     0.771814   0.419534  0.0279483   0.114312   0.176765  
H  4.90024    0.903505  -1.68657   0.156696   -0.13665   -0.0209234 
36
Energy=-233.342400313 Properties=species:S:1:pos:R:3:forces:R:3
C  6.98318    -0.455627  -0.128005     0.412473    0.188129   0.10449   
N  6.0167     -0.38214    0.93526     -0.138132    0.426976  -0.169957  
C  6.4402     -0.0769222  2.27557      0.353368    0.122789   0.0224593 
C  4.69503    -0.424341   0.63932     -1.48968     0.244323  -0.0734226 
C  4.17943    -1.1986    -0.419022     0.580213   -0.104694   0.511753  
C  2.83334    -1.29211   -0.64665     -1.33303    -0.0192466 -0.0276866 
C  1.89002    -0.576849   0.114008     1.12847     1.60942    0.545521  
C  0.454774   -0.42284    1.55588e-05 -1.22195    -1.12769   -1.43485   
C -0.336511    0.5752    -0.450036     0.699362   -0.184629   0.071558  
C -1.76987     0.555686  -0.696874    -0.0920766  -0.255333   0.618165  
C -2.54583    -0.613275  -0.591531     0.244356    0.216054  -0.0444133 
C -3.90956    -0.5752    -0.749583    -0.0975519   0.316184   0.0761651 
C -4.55126     0.638354  -1.02187      0.531051   -0.494043  -0.00670079
N -5.9549      0.65837   -1.22868     -0.568516   -0.14598    0.323819  
O -6.64294    -0.178691  -0.667899     0.351732   -0.0498483 -0.0878289 
O -6.40862     1.52458   -1.94398      0.00350365  0.348657  -0.224279  
C -3.80016     1.80172   -1.13813     -0.300962    0.0664204 -0.122636  
C -2.44053     1.76015   -0.965843     0.401449   -0.12681    0.0382184 
C  2.39801     0.246727   1.13315      0.627601   -0.26033   -0.346497  
C  3.74544     0.314149   1.38781      0.405416   -0.22327   -0.232079  
H  7.50025    -1.40488   -0.0964463    0.23504    -0.483121  -0.139679  
H  7.7554      0.319936  -0.0182345   -0.192785    0.0231963  0.107099  
H  6.53586    -0.322085  -1.11893     -0.108227   -0.0433713  0.370031  
H  5.70946     0.501836   2.8677       0.429046   -0.429395  -0.424243  
H  6.67981    -1.00219    2.80379     -0.100636   -0.122568   0.17821   
H  7.35808     0.491183   2.21133      0.302042    0.333586   0.133602  
H  4.84996    -1.81485   -1.01048     -0.117124    0.192874   0.0609057 
H  2.50615    -1.95836   -1.43888     -0.147832    0.185486   0.0427717 
H  0.00169415 -1.38176    0.18019     -0.634216   -0.377036   0.0751789 
H  0.114877    1.52611   -0.682419     0.232023    0.183087  -0.00538264
H -2.05833    -1.55333   -0.388734    -0.0292009  -0.0222289  0.00353396
H -4.49811    -1.46448   -0.643717    -0.185153   -0.220468  -0.0363395 
H -4.31461     2.72707   -1.34159      0.0055128   0.0827737 -0.0328984 
H -1.8707      2.67466   -1.02364      0.0295078   0.0364557 -0.0221849 
H  1.72384     0.82135    1.74168     -0.13349     0.134709   0.0152575 
H  4.08797     1.00442    2.13955     -0.0816067  -0.0210604  0.132336  
36
Energy=-233.563232041 Properties=species:S:1:pos:R:3:forces:R:3
C  5.1002     -2.46804   3.4773     0.211839    0.359762   -0.0285774 
N  3.89437    -2.93189   2.84442    0.496651   -0.373765    0.0443466 
C  3.49212    -4.29755   3.05107   -0.167983    0.0334266   0.487022  
C  3.08753    -2.05597   2.19795   -1.01193     0.680142   -0.534959  
C  3.58744    -0.944066  1.49143    0.363404   -0.544269    0.229158  
C  2.76079    -0.120869  0.776235  -0.465217    0.2793     -0.458144  
C  1.36433    -0.292371  0.753092   0.80761    -0.849323    0.0987038 
C  0.457876    0.484246 -0.0382265 -0.386951    0.925446   -0.683817  
C  0.59542     0.914336 -1.31136    0.067421   -0.0619057   0.372969  
C -0.300807    1.78141  -2.05978   -0.05545     0.0798802   0.132535  
C -1.41864     2.42116  -1.49334    0.377081   -0.346516   -0.0569347 
C -2.19407     3.27988  -2.23328    0.102955    0.11858    -0.513185  
C -1.88048     3.53088  -3.57391    0.358816   -0.648163    0.885704  
N -2.7137      4.38906  -4.33726   -0.388374    1.08114    -0.793764  
O -2.38171     5.55372  -4.48525    0.122696   -0.501403    0.248132  
O -3.71294     3.91244  -4.82939   -0.068169   -0.227462    0.137169  
C -0.785269    2.90121  -4.1528    -0.28998     0.434162   -0.213426  
C -0.00656523  2.05545  -3.40559    0.15291    -0.234556    0.424194  
C  0.849464   -1.36233   1.50482    0.419225    0.324123   -0.0250308 
C  1.67935    -2.212     2.19352    0.424634    0.111582    0.141854  
H  5.46253    -3.20654   4.17927    0.0733046  -0.288145    0.00541872
H  4.92702    -1.54985   4.05765   -0.1512     -0.075609   -0.182098  
H  5.88971    -2.2427    2.75221    0.0482466  -0.147715    0.0148471 
H  4.20843    -5.05902   2.69523   -0.0127539   0.547842    0.064277  
H  3.31434    -4.44135   4.11891    0.0723437  -0.351511    0.194516  
H  2.54516    -4.45699   2.55386   -0.0098352  -0.199952   -0.250458  
H  4.65985    -0.785974  1.42707   -0.20739     0.0233618   0.156505  
H  3.22404     0.677115  0.204213  -0.242477   -0.00785636  0.0523311 
H -0.434635    0.76348   0.493494  -0.392237   -0.021658    0.0921619 
H  1.46104     0.5994   -1.87128    0.212106   -0.0580994  -0.0178453 
H -1.67098     2.22784  -0.463084  -0.0176937   0.0662756   0.0084127 
H -3.02959     3.78339  -1.78967   -0.248013    0.0828357   0.122842  
H -0.557075    3.11342  -5.1849     0.0847345  -0.0610013  -0.0777878 
H  0.86176     1.59873  -3.8548    -0.00390645 -0.0521074  -0.0384728 
H -0.210674   -1.53702   1.52904   -0.207688    0.0371238  -0.00156577
H  1.23191    -2.97963   2.80134   -0.0687249  -0.133965   -0.0370341 
36
Energy=-233.441307267 Properties=species:S:1:pos:R:3:forces:R:3
C -6.06628  -0.296626   3.00145  -0.708412   -0.228101  -0.761227 
N -4.79099   0.237615   3.32194  -0.577266    0.429771   0.497986 
C -4.57181   0.218593   4.74421  -0.169572   -0.924814   0.371961 
C -3.71417   0.1543     2.45232  -0.119816   -0.298364   0.110969 
C -3.72074   0.909515   1.28293   0.394948    0.230823  -0.155871 
C -2.64325   0.882742   0.420198 -1.0169      0.193691  -0.13087  
C -1.55281   0.0644425  0.595072  0.0636058  -0.231588   1.26042  
C -0.423302 -0.0285644 -0.252083  0.202154    0.0715471 -0.820219 
C -0.281133  0.459541  -1.49665  -0.799064    0.638689   0.113385 
C  0.851184  0.250158  -2.34142   0.266329    0.196774  -0.535896 
C  2.10911  -0.140494  -1.87809  -0.514678   -0.188493   0.822304 
C  3.13436  -0.384256  -2.73237  -0.135196   -0.435268  -0.687961 
C  2.95831  -0.230562  -4.10425   0.156224    0.609044  -0.594215 
N  4.10162  -0.382882  -4.96359  -0.271565    0.0818638 -0.365861 
O  5.14608  -0.625336  -4.40647   0.722643   -0.227493   0.13262  
O  3.99831  -0.236594  -6.17431  -0.393108   -0.0469984  0.654455 
C  1.75707   0.260998  -4.62053   0.645988   -0.465545   1.10013  
C  0.736543  0.457803  -3.71909  -0.818283    0.411992  -0.946544 
C -1.54603  -0.660027   1.79767   0.193141   -0.754232   0.172216 
C -2.59155  -0.655375   2.68727   0.0534555   0.20781    0.0715589
H -6.17935  -1.29424    3.40443  -0.00657742 -0.633098   0.341325 
H -6.21636  -0.410171   1.94062   0.105204    0.223677  -0.571877 
H -6.90176   0.280979   3.38794   0.0694422   0.423477   0.150103 
H -5.28641  -0.405376   5.34678   0.403031    0.429075  -0.844047 
H -3.60641  -0.202976   4.86226   1.02105    -0.281584   0.786097 
H -4.57494   1.20319    5.16224  -0.108479    0.771089   0.179777 
H -4.49014   1.63142    1.0628   -0.309478   -0.216204   0.177572 
H -2.71905   1.50134   -0.435717  0.102155    0.49257   -0.693091 
H  0.359511 -0.636562   0.119611  0.631974   -0.535447   0.388821 
H -1.09107   1.07667   -1.89991   0.293139   -0.326727  -0.0636855
H  2.26005  -0.2855    -0.818818  0.0368132   0.0381352  0.0183624
H  4.03064  -0.818917  -2.37999   0.861532   -0.0452136  0.275736 
H  1.70909   0.449046  -5.66344  -0.305011    0.110086  -0.556336 
H -0.205975  0.796583  -4.15317   0.0894905  -0.0513024  0.381814 
H -0.725664 -1.34398    2.00567  -0.0146728   0.200999  -0.083439 
H -2.52415  -1.27946    3.57446  -0.0442424   0.12936   -0.19647  
36
Energy=-232.023650821 Properties=species:S:1:pos:R:3:forces:R:3
C  3.89784  -0.123361  -2.9648     0.723834  -0.603197   -0.0834753
N  3.06821   0.816917  -2.29955   -0.528321   0.584319    0.291595 
C  3.16785   2.12644   -2.88957   -1.11563    0.706552    0.256517 
C  1.87268   0.43637   -1.70911   -0.195848  -0.358026   -0.112509 
C  1.89825  -0.34213   -0.555358  -0.287256   0.134128   -0.0555911
C  0.726009 -0.698343   0.0810254 -0.287608  -0.413929    0.435827 
C -0.523009 -0.399978  -0.409068  -1.12739    3.48791    -0.825667 
C -1.95298  -0.287855   0.0452145  0.911534  -2.36527     2.1239   
C -2.62954   0.376593   0.998199   1.50172    1.86118     0.382096 
C -3.81055   0.0406083  1.7473    -0.665457  -1.37051    -1.07806  
C -4.67596   0.871062   2.4622     1.15903    0.864864   -0.57851  
C -5.83844   0.403263   2.98195   -0.414481  -0.599274   -0.434248 
C -6.1894   -0.934614   2.82835   -0.0372877  0.314229    0.784633 
N -7.36504  -1.39281    3.51958   -0.567697   0.128596   -0.528227 
O -7.40078  -2.58264    3.72723   -0.147192  -0.700186    0.312151 
O -8.27254  -0.626592   3.815      0.910873  -0.056225   -0.222027 
C -5.31593  -1.83759    2.21775   -0.32479    1.18208     0.478492 
C -4.16775  -1.30897    1.67457   -0.117078  -1.3628     -0.233051 
C -0.528779  0.417342  -1.5506     0.248827  -0.0745961  -1.14726  
C  0.61273   0.80182   -2.20912    0.299708   0.0639806  -0.172421 
H  4.71603   0.384549  -3.45776    0.296091   0.296138    0.0878396
H  3.394    -0.660333  -3.75131   -0.578358  -0.438373   -0.469511 
H  4.35251  -0.860051  -2.30784   -0.142855  -0.0736107   0.37046  
H  2.30306   2.82653   -2.73115    0.578245  -0.962308    0.0973752
H  4.00932   2.54729   -2.40123    0.987517   0.943422    0.297771 
H  3.35971   2.08683   -3.94114   -0.0176288 -0.00720776 -0.845122 
H  2.81345  -0.590595  -0.0432557  0.175016  -0.0743393  -0.329386 
H  0.833679 -1.27365    0.963313  -0.106927  -0.41854     0.847988 
H -2.33418  -1.23091   -0.247937  -1.20901   -0.845635   -0.491515 
H -2.23705   1.34618    1.32272    0.285722  -0.131165   -0.0867243
H -4.43171   1.91683    2.5744     0.0521622  0.0990262  -0.0390897
H -6.54796   1.07183    3.38939   -0.479355   0.454774    0.622879 
H -5.59088  -2.86213    2.21198    0.0330261 -0.615808   -0.202629 
H -3.52493  -2.02677    1.16164   -0.0652674  0.378242    0.169371 
H -1.47719   0.686475  -2.01118    0.0975642  0.0628322   0.194495 
H  0.517782  1.39945   -3.11187    0.154576  -0.0912707   0.181635 
36
Energy=-233.37862854 Properties=species:S:1:pos:R:3:forces:R:3
C -6.8704    -0.0117774 -0.860286   0.233328    1.26023   -0.654998  
N -6.06227   -0.712843   0.0727454  0.255066   -1.03507   -0.132306  
C -6.67136   -1.9731     0.409733   1.05545    -0.955468   0.51888   
C -4.68007   -0.604752   0.0967059 -0.00957157  0.0075845 -0.384984  
C -4.0952     0.578808   0.538253   0.358443   -0.0368219  0.323784  
C -2.72222    0.700373   0.616786  -0.705551    0.701959  -0.177744  
C -1.84989   -0.273214   0.192017  -0.658568   -0.911572  -0.143166  
C -0.43595   -0.188389   0.155322   0.542297    0.428684   0.0140264 
C  0.345507   0.905399   0.136111  -0.821223    0.433911   0.00412629
C  1.7705     0.884417   0.0332786  0.433064    0.400731   0.383196  
C  2.53755   -0.259314  -0.197323  -0.925206   -0.426626  -0.173572  
C  3.88834   -0.196368  -0.305626   0.208663    0.583976  -0.436289  
C  4.54881    1.02094   -0.169172   0.419414   -0.71341    0.634808  
N  5.98726    0.996543  -0.153992  -0.0331414  -0.0708164 -0.638718  
O  6.50787    2.06702    0.0536792  0.639279    0.630269   0.258397  
O  6.61526   -0.0274207 -0.388582  -0.789035    0.325932   0.205006  
C  3.84794    2.18094    0.168933   0.00322329 -1.28694   -0.359603  
C  2.47772    2.07395    0.231038  -0.0229553   1.27905    0.105117  
C -2.45674   -1.47263   -0.213284   0.164785   -0.532302  -0.485805  
C -3.81675   -1.63926   -0.297644  -0.0508131  -0.0504664  0.239586  
H -6.25529    0.588655  -1.5172     0.380134    0.225718  -0.268815  
H -7.52827    0.693102  -0.379523  -0.525755    0.260535   0.486133  
H -7.48045   -0.637047  -1.50675    0.0134522  -0.369445   0.0166847 
H -5.98261   -2.83331    0.630501  -0.299715    0.986147  -0.226951  
H -7.20156   -1.75527    1.30141   -0.859659   -0.253044   1.09925   
H -7.36466   -2.30082   -0.336002  -0.380964   -0.296035  -0.552364  
H -4.67034    1.39132    0.951321  -0.327429   -0.058851  -0.247557  
H -2.35872    1.62533    0.981917   0.46635     0.665807   0.33502   
H  0.0483118 -1.1279     0.0968204  0.35278    -0.835093  -0.0858396 
H -0.143429   1.88445    0.179428   0.337482   -0.263422   0.0254788 
H  2.04227   -1.20999   -0.326909   0.0440137  -0.0281175 -0.028638  
H  4.43791   -1.04037   -0.625095   0.551392   -0.730841   0.0584265 
H  4.411      3.06069    0.354156   0.065362    0.630025   0.0910529 
H  1.94995    3.00405    0.449924  -0.131692   -0.36731   -0.0425439 
H -1.83709   -2.28869   -0.579547   0.0158068   0.148307   0.154276  
H -4.20439   -2.58649   -0.663196   0.00148946  0.252787   0.0866503 
36
Energy=-231.145338539 Properties=species:S:1:pos:R:3:forces:R:3
C -5.07327   -2.04771   3.81213   -0.751295   -0.516155  -0.612513  
N -4.06441   -1.05002   3.84829   -0.818641    0.326048   0.901615  
C -3.35977   -1.0808    5.10281    0.237198   -0.945224   0.365683  
C -3.42175   -0.601939  2.7042     0.0745589  -0.275033  -0.00443888
C -4.12579    0.168031  1.78261    0.505468    0.399694   0.0506416 
C -3.50107    0.666904  0.657067  -0.132905    0.200077  -1.02427   
C -2.20051    0.375983  0.320682   4.13037    -3.68233    0.635755  
C -1.06983    0.359467 -0.747751  -3.08565     2.97977   -0.871378  
C  0.0206562 -0.178492 -1.32121   -1.16799    -0.939544   1.91437   
C  0.754933   0.419318 -2.39125    0.322704   -0.0670462 -0.730446  
C  0.517986   1.69541  -2.90614   -0.570304   -0.0990557  0.91734   
C  1.27429    2.20589  -3.91001    1.10166    -0.0533978 -0.156069  
C  2.30314    1.45307  -4.46804   -0.559951   -0.880613  -0.723936  
N  2.99033    1.97421  -5.61929    0.193236    0.147519  -0.712292  
O  3.66542    2.95409  -5.40912    0.289034    0.52024    0.0453078 
O  2.86177    1.46522  -6.72487   -0.127736   -0.11466    1.11798   
C  2.51938    0.131644 -4.07027   -0.742916    1.31738   -0.00880433
C  1.75227   -0.327879 -3.02472    0.565598   -1.07347    0.238071  
C -1.49581   -0.368731  1.27982   -0.206703   -1.14494    1.52416   
C -2.07531   -0.876136  2.41614    0.00935549  0.220052   0.541858  
H -4.63755   -3.03764   3.78758    0.366994   -0.700163   0.064346  
H -5.67958   -1.99226   2.92325   -0.267536    0.325181  -0.459869  
H -5.74588   -2.03561   4.66565    0.0292236   0.425557   0.185603  
H -3.67928   -1.87844   5.82723   -0.00118616  0.618844  -0.936181  
H -2.35152   -1.27675   4.84073    1.3233     -0.161029   0.430612  
H -3.41005   -0.143374  5.61554   -0.173957    0.729268   0.281158  
H -5.13166    0.51129   1.96145   -0.0790192  -0.300057   0.143935  
H -4.10164    1.25986   0.0177583 -0.445786    0.510483  -0.723662  
H -1.4047     1.28941  -1.1268     0.571361    1.42738   -1.79541   
H  0.387711  -1.13248  -0.927955   0.0242486   0.160491  -0.355196  
H -0.262071   2.30325  -2.47266    0.0077325   0.0266485 -0.0229357 
H  1.17926    3.22131  -4.18628   -0.266136    0.748645  -0.464047  
H  3.25339   -0.426979 -4.59418    0.368445   -0.548974  -0.0507444 
H  1.97284   -1.34682  -2.70123   -0.26092     0.248636   0.133469  
H -0.464672  -0.655224  1.08298   -0.299305    0.0816047  0.246125  
H -1.46872   -1.48003   3.08582   -0.162546    0.0881738 -0.0858415 
36
Energy=-232.151536533 Properties=species:S:1:pos:R:3:forces:R:3
C -6.13746   3.20931    0.358516   -0.720476   -0.298006   -0.0744909
N -4.73457   3.40363    0.265386    0.453182    0.734863   -0.965649 
C -4.31788   4.63514    0.883144   -0.432616    0.453226   -0.182941 
C -3.84772   2.33886    0.215397   -0.00725101 -0.225635    0.0962896
C -3.80265   1.54057   -0.924147    0.2232     -0.0382913   0.186876 
C -2.89875   0.50163   -1.02196     0.105616   -0.553049   -0.289116 
C -2.06134   0.127052   0.00161884  2.24164     2.31997     1.53706  
C -0.796338 -0.647673   0.215195   -1.20467    -1.49791    -2.38149  
C  0.437118 -0.649288  -0.319593   -0.92373     1.71186    -0.0061192
C  1.30489  -1.7811    -0.39436     0.968561   -0.451913    0.36269  
C  1.19623  -2.90299    0.429785   -0.922569    0.649785    0.142723 
C  2.00812  -3.97844    0.272999    0.340373   -0.471569   -0.964103 
C  2.99106  -3.97985   -0.712145    0.00669171  0.193055    0.295286 
N  3.8951   -5.0984    -0.744697    0.252588   -0.912549   -0.854248 
O  5.00404  -4.88238   -0.316121    0.306209    0.152026    0.202835 
O  3.55378  -6.16865   -1.23049    -0.248305    0.897768    0.469289 
C  3.21984  -2.84641   -1.49581    -0.636658   -0.959546    1.07612  
C  2.34771  -1.79613   -1.32525     0.353879    0.848859   -0.758124 
C -2.09336   0.966207   1.12675    -0.672817    0.172721    0.883662 
C -2.9693    2.01458    1.26148    -0.252909    0.305164    0.0318457
H -6.52478   3.64221    1.2712     -0.117758    0.306062    0.541187 
H -6.4172    2.17       0.40707     0.148533   -0.573323   -0.203622 
H -6.70274   3.66053   -0.452593    0.0620386   0.198001   -0.391706 
H -4.80089   5.56699    0.481337    0.193224   -1.04315    -0.0830344
H -4.61764   4.53431    1.89489    -0.166773    0.560963    1.57989  
H -3.25894   4.78188    0.847037    0.614458   -0.0824384  -0.231843 
H -4.36677   1.76732   -1.81406    -0.318588    0.0985178   0.209938 
H -2.91532  -0.0435484 -1.92943     0.212041   -0.531674   -0.758308 
H -1.16137  -1.5688     0.587877    0.167653   -1.24172     0.757728 
H  0.820809  0.293472  -0.72389    -0.155085   -0.391234   -0.23626  
H  0.426304 -2.92986    1.18633     0.0292837   0.0150279   0.0578248
H  1.81789  -4.87239    0.803166    0.0468458  -0.643326    0.654125 
H  4.04254  -2.8678    -2.16515     0.319527    0.27647    -0.519272 
H  2.51808  -0.941221  -1.98224    -0.260995   -0.0545618   0.286293 
H -1.47192   0.730077   1.98821     0.0585817   0.071105   -0.216192 
H -2.95807   2.58819    2.1845     -0.0629217   0.00445255 -0.255148 
36
Energy=-232.390236697 Properties=species:S:1:pos:R:3:forces:R:3
C -3.60502   -4.25809  -2.9245   -0.539225    -0.665352     0.567389  
N -2.24899   -3.83789  -2.91872   0.81786     -0.565255     0.215762  
C -1.63472   -3.96851  -4.21396  -0.149017    -0.600386    -0.138258  
C -1.8041    -2.84404  -2.06021  -0.0719892    0.305762     0.134763  
C -1.70491   -3.11248  -0.697872  0.64772      0.0822712   -0.117642  
C -1.22208   -2.15845   0.175468 -0.403409     0.0676179    0.517086  
C -0.897966  -0.877988 -0.204812 -1.78474      1.16258     -1.64324   
C -0.720239   0.406035  0.499902  0.654515     0.000661412  1.74008   
C -1.43369    1.31173   1.19136  -1.41299     -2.47776     -1.02439   
C -0.988856   2.40893   1.99856   1.26698      1.52859     -0.0247475 
C -0.840234   2.39532   3.38686  -0.570469    -1.29412     -0.606784  
C -0.256462   3.42675   4.04694   0.810207     0.617135    -0.341245  
C  0.195689   4.54251   3.34887  -0.423654    -0.00552184   0.393652  
N  0.683985   5.65233   4.12324   0.99533      0.132202     0.102751  
O  0.319994   6.74059   3.74472  -0.207207     0.524907    -0.119718  
O  1.45649    5.48411   5.05751  -0.75232     -0.425037    -0.560569  
C -0.0214504  4.66252   1.97424  -0.117683    -0.479949     1.41494   
C -0.583141   3.57591   1.34449   0.0967787    0.401322    -1.02483   
C -0.96738   -0.637718 -1.58633  -0.174305     0.35944     -0.411483  
C -1.4327    -1.56021  -2.49021   0.249621    -0.434048    -0.204979  
H -3.65256   -5.33441  -3.02292   0.0701146   -0.612816     0.00315507
H -4.16738   -3.88047  -3.76231  -0.287085     0.592968    -0.591927  
H -4.16057   -4.01307  -2.02318   0.293311     0.256825     0.206452  
H -1.4803    -5.02197  -4.57376  -0.261613     0.625431     0.75364   
H -2.32278   -3.50609  -4.87456  -0.513957     0.482775    -1.50559   
H -0.693598  -3.46487  -4.28346   0.551018     0.23133      0.227557  
H -1.8738    -4.09408  -0.286143 -0.274184    -0.0774903   -0.253396  
H -1.15917   -2.44939   1.19154   0.0658382   -0.0352039    0.938791  
H  0.332098   0.520909  0.497985  1.30086      0.777769     0.308807  
H -2.52455    1.21436   1.18828   0.0900943   -0.225904     0.0904513 
H -1.16564    1.52972   3.94428  -0.025012    -0.0933447   -0.0170243 
H -0.0190379  3.33771   5.07267  -0.0499169    0.087747     0.902867  
H  0.257673   5.57401   1.50886   0.13127      0.375241    -0.52261   
H -0.698695   3.67561   0.263635 -0.0621468   -0.326586     0.250532  
H -0.74216    0.355863 -1.9686    0.039594    -0.119426     0.157194  
H -1.49522   -1.27814  -3.5379   -0.000187071 -0.17439      0.182572  
36
Energy=-232.511371177 Properties=species:S:1:pos:R:3:forces:R:3
C -6.78941   1.1513     0.415833   0.14657     0.991803     0.559486  
N -6.13244  -0.021119  -0.0407938 -0.938787   -1.42779      0.328598  
C -6.86426  -0.644154  -1.11231   -0.554863    0.0105247   -0.0496439 
C -4.75631  -0.180106   0.020068   0.113613    0.237873     0.0470572 
C -4.14277  -0.351757   1.2578     0.155307   -0.580468    -0.216644  
C -2.78062  -0.558129   1.34701    0.169635    0.417617     0.457202  
C -1.93598  -0.52002    0.263315  -0.394744    1.89308     -1.47295   
C -0.483712 -0.347638   0.0906141  0.432496   -0.845811     1.20476   
C  0.470243  0.577812   0.292918  -2.09526     0.308545     0.0218607 
C  1.87256   0.345229   0.142766   0.935167    0.0996712    0.244776  
C  2.44415  -0.742265  -0.520793  -1.18922     0.00170745  -0.154057  
C  3.78954  -0.879222  -0.628036   0.732253    0.694522    -0.00748212
C  4.64005   0.0623157 -0.0563512 -0.0965535  -0.0539226    0.308169  
N  6.05442  -0.195655  -0.102761   0.975427    0.688793    -0.233617  
O  6.43359  -1.15709    0.523303  -0.0374225  -0.418651     0.0653903 
O  6.80596   0.557872  -0.707161  -0.867907   -0.269528     0.304662  
C  4.13152   1.11265    0.711337   0.0587962  -1.17196     -1.00965   
C  2.76163   1.23029    0.75961   -0.130739    1.01597      0.534888  
C -2.5762   -0.384653  -0.978835   0.0667733   0.235439    -0.52261   
C -3.92791  -0.186455  -1.11341   -0.441464   -0.333508     0.0345604 
H -6.28783   2.03946    0.0552718  0.286793    0.60552     -0.36763   
H -6.76767   1.24014    1.48934   -0.0268273  -0.166821     0.675395  
H -7.82615   1.24274    0.103046   0.0138555  -0.44253     -0.0986887 
H -7.93263  -0.906008  -0.881888   0.988954    0.288173     0.334946  
H -6.876     0.0863691 -1.88033   -0.438945    0.54754     -1.5394    
H -6.38973  -1.52903   -1.4811     0.405      -0.539162    -0.0135341 
H -4.70216  -0.457801   2.17291   -0.262921    0.24        -0.116355  
H -2.3961   -0.700242   2.32321    0.539315   -0.0826528    0.757882  
H -0.16293  -1.31921   -0.180959   0.913534   -0.972694    -0.478365  
H  0.151721  1.59149    0.558365   0.260676   -0.322624     0.14027   
H  1.80118  -1.47248   -0.98903    0.00734842 -0.000379975 -0.0573108 
H  4.20185  -1.62268   -1.25549    0.350803   -0.795121    -0.266596  
H  4.8267    1.7456     1.20269    0.122897    0.576767     0.321781  
H  2.3899    2.08615    1.32605   -0.184895   -0.298523    -0.173517  
H -1.97782  -0.329603  -1.88601    0.00822257 -0.0717774    0.185263  
H -4.33783  -0.0470732 -2.11024   -0.0228867  -0.0596224    0.251102  
36
Energy=-230.941559033 Properties=species:S:1:pos:R:3:forces:R:3
C -5.8122    1.9244     3.03709    -0.378849  -0.489163   0.998968  
N -5.26256   2.16865    1.75143    -0.352394   0.834915   0.0288288 
C -5.31516   3.5704     1.42857     1.35999    0.231301  -0.157425  
C -4.25106   1.37677    1.22939     0.228464   0.0135923  0.166862  
C -4.53533   0.0678677  0.850167    0.308346   0.168878  -0.467042  
C -3.56062  -0.730011   0.285064    0.465646  -1.0618    -0.0594739 
C -2.25082  -0.338916   0.141112    4.0609     4.25475    1.13978   
C -0.755414 -0.635459  -0.220233   -2.62339   -3.59988   -1.62934   
C  0.530485 -0.27779   -0.381325   -2.41836    1.71809    0.802451  
C  1.50814  -1.00714   -1.13266     0.981568  -1.17852    0.247853  
C  1.40892  -1.45482   -2.45153    -1.13397    0.764354   0.393745  
C  2.41626  -2.14443   -3.04319     0.964603   0.204392   0.124929  
C  3.5768   -2.44057   -2.33458     0.183832  -0.595568   0.494494  
N  4.56777  -3.27488   -2.95965     0.389747  -0.0655736  0.292028  
O  4.29584  -3.66822   -4.06934     0.0712831 -0.253625  -0.628429  
O  5.59498  -3.57752   -2.36705    -0.701356   0.463822  -0.00165875
C  3.69127  -2.11444   -0.981184   -0.620541   0.118631  -1.2196    
C  2.66049  -1.38384   -0.43665     0.701832   0.25444    0.980652  
C -1.99178   0.995414   0.492682   -0.937824   1.64262    1.14308   
C -2.93305   1.8255     1.04898    -0.367653   0.532722  -0.117635  
H -6.05369   2.85698    3.52944    -0.0722923  0.298762   0.0611602 
H -5.12817   1.42945    3.70636     0.478494  -0.485373   0.247076  
H -6.73091   1.34404    3.0236     -0.243128  -0.291421  -0.241167  
H -4.45757   4.2082     1.77618    -0.418786  -0.529392   0.0400181 
H -5.31461   3.58959    0.368714    0.0275614  0.483896  -1.21833   
H -6.21644   4.02361    1.78423    -0.514421   0.0497554  0.197674  
H -5.535    -0.334816   0.859623   -0.0569245  0.162161   0.293524  
H -3.86395  -1.70525    0.00594679 -0.130098  -0.947078  -0.289828  
H -1.05326  -1.56306   -0.634312    1.32026   -2.00443   -1.17221   
H  0.848365  0.687094   0.0278453   0.294025  -0.299377   0.0124433 
H  0.525311 -1.21715   -3.02477    -0.0870949  0.0391587  0.0235992 
H  2.38772  -2.34622   -4.07996    -0.120103  -0.449057  -0.763226  
H  4.5564   -2.44737   -0.465412    0.416559  -0.0271133  0.494348  
H  2.79534  -1.10064    0.608888   -0.323183   0.0492249 -0.238198  
H -0.976023  1.37946    0.423408   -0.519313   0.12681    0.0451734 
H -2.63794   2.83215    1.33308    -0.233427  -0.134909  -0.0251249 
36
Energy=-232.248690992 Properties=species:S:1:pos:R:3:forces:R:3
C  4.35964    1.46055   -0.132006   -0.0434619  -0.155811   1.20111  
N  3.26368    1.91534   -0.911366    0.33869     1.24558   -0.232482 
C  3.65503    2.11047   -2.28271     0.559865    0.177028  -0.0842097
C  1.95106    1.57312   -0.623902   -0.100293   -0.276256   0.0996852
C  1.33088    2.12396    0.494051   -0.395633    0.27187   -0.51026  
C  0.0109441  1.83822    0.780619   -0.359691   -0.194063   0.660482 
C -0.744309   0.943893   0.0601812   1.00004    -3.36264   -1.09932  
C -1.97945    0.0881336  0.199977   -0.690985    2.01395    1.15279  
C -2.46543   -1.10825    0.574013    2.38027     0.576186  -0.53104  
C -3.85519   -1.44082    0.633983   -0.823168   -0.259327   0.47389  
C -4.86964   -0.870617  -0.137658    1.0686      0.41464   -0.384234 
C -6.16273   -1.25935   -0.00676146 -0.353744   -0.952393   0.0989136
C -6.51359   -2.23317    0.92343    -0.135213    0.194745   1.06105  
N -7.90774   -2.52635    1.12165    -0.215722   -0.140698   0.312074 
O -8.60904   -2.38795    0.147427   -0.497015    0.0465284 -0.473739 
O -8.33258   -2.86166    2.21938     0.785114    0.117887  -0.532263 
C -5.56186   -2.76267    1.79807    -0.342107    0.880041  -1.05319  
C -4.25949   -2.36512    1.6017      0.504538   -0.881422   0.767353 
C -0.115449   0.428586  -1.08443     0.525249   -0.437974  -0.431183 
C  1.19127    0.693473  -1.41129     0.265997    0.487622  -0.336117 
H  4.033      1.23398    0.874168   -0.30818    -0.125067   0.333297 
H  5.11706    2.21718   -0.0111691   0.36001     0.538017  -0.250626 
H  4.85181    0.563511  -0.498234    0.0191884  -0.367281  -0.457577 
H  4.54813    2.77373   -2.44256    -0.772305   -0.408199   0.672701 
H  3.9164     1.1406    -2.62138     0.59401    -1.08277   -1.15785  
H  2.86132    2.48937   -2.89151    -0.583193    0.298564  -0.150831 
H  1.79799    2.88093    1.10265     0.325751   -0.15635   -0.0391316
H -0.391119   2.31379    1.63688    -0.50085     0.254448   0.776447 
H -2.68393    0.84285   -0.033962   -1.77326     0.40668   -0.222926 
H -1.74774   -1.90319    0.803094   -0.327412    0.198409   0.253901 
H -4.61503   -0.128499  -0.879484    0.0335526   0.0217108 -0.0372482
H -6.89197   -0.927566  -0.695634   -0.707773    0.475402  -0.338895 
H -5.90058   -3.43029    2.54965     0.0889342  -0.435823   0.469138 
H -3.52839   -2.8289     2.26648     0.0590856   0.271442  -0.288977 
H -0.639484  -0.298784  -1.70118     0.0128663   0.155705   0.107261 
H  1.61503    0.218551  -2.2922      0.00825238  0.189616   0.172004 
36
Energy=-232.761357996 Properties=species:S:1:pos:R:3:forces:R:3
C  1.68744  -5.05602  -0.0578366  0.480829   -0.44955     0.99589   
N  1.39866  -4.0271   -0.992018   0.728292   -0.612123   -0.46829   
C  1.42486  -4.52379  -2.34253   -0.613161   -0.682993   -0.200857  
C  0.58328  -2.95496  -0.662786  -0.206715   -0.108653    0.0163382 
C  1.04401  -1.99755   0.236642  -0.152643    0.171691   -0.0986566 
C  0.273851 -0.895154  0.549023   0.314875    0.106727    0.359833  
C -1.00555  -0.708036  0.0827895 -0.19482    -0.0807998  -2.52439   
C -1.88335   0.452957  0.0350719  0.716753    0.478721    1.95854   
C -1.59153   1.76437  -0.0144663  1.04859    -0.616418   -0.444676  
C -2.46752   2.81615   0.393136  -0.329975    0.737428   -0.429029  
C -3.82882   2.64577   0.652965   0.278543   -0.982947   -0.00508618
C -4.60129   3.67328   1.08636    0.304217    0.472963    0.497177  
C -4.05175   4.93917   1.26588   -0.826197    0.0940356  -0.861204  
N -4.94953   6.01689   1.58591   -0.224643   -0.184264    0.437391  
O -4.41461   6.99202   2.05821    0.213083    0.865489    0.17825   
O -6.15947   5.9168    1.43119    0.859103   -0.42786    -0.143015  
C -2.72326   5.19771   0.920305  -1.07092    -0.863399    0.31282   
C -1.97145   4.11683   0.521214   1.05927     0.649716   -0.101599  
C -1.43803  -1.66226  -0.851853  -0.649606   -0.830017    0.117415  
C -0.701275 -2.7678   -1.19752    0.15738    -0.0604658  -0.0243845 
H  1.91131  -5.98079  -0.572721   0.172261   -0.133737   -0.157914  
H  0.857439 -5.29424   0.586468  -0.601665    0.111615    0.484255  
H  2.54417  -4.85029   0.578346   0.250524    0.283663    0.19777   
H  1.48793  -5.63999  -2.45735   -0.0631672   0.982406    0.380232  
H  0.501603 -4.2142   -2.76135   -0.787343    0.128267   -1.11921   
H  2.22483  -4.09744  -2.9104     0.681882    0.346496   -0.301307  
H  2.04952  -2.0023    0.624598   0.00459853 -0.406467    0.045597  
H  0.705693 -0.204367  1.22528    0.217484    0.748815    0.504046  
H -2.83118   0.184324  0.422455  -1.0988     -0.179228   -0.00449678
H -0.607796  2.05558  -0.397777  -0.241303    0.00569667  0.362712  
H -4.26946   1.66654   0.539819  -0.0483482   0.014341   -0.0234988 
H -5.58865   3.49557   1.41797   -0.922697   -0.0151102  -0.0372158 
H -2.38274   6.20016   0.987018   0.454985    0.458118    0.0120939 
H -0.924715  4.33607   0.302541  -0.207863   -0.331035   -0.0558066 
H -2.44543  -1.59539  -1.25772    0.185687    0.171952   -0.00563746
H -1.12865  -3.48147  -1.89692    0.111508    0.136925    0.145919  
36
Energy=-232.99409861 Properties=species:S:1:pos:R:3:forces:R:3
C -1.42335  -3.57302   3.67276  -0.217133   0.305552   -0.0642047
N -0.876804 -2.25147   3.89626  -1.31126   -1.42367     0.617881 
C -0.780869 -1.72771   5.20274   0.183303   1.43526     0.714514 
C -0.368714 -1.53867   2.83394   1.41045    0.663655   -1.23089  
C  0.935441 -1.82269   2.3169   -0.702287   1.07484     0.30735  
C  1.45275  -1.10856   1.24008  -0.708502  -0.359385    0.293074 
C  0.7006   -0.13854   0.556715 -0.269062  -0.306624    0.920184 
C  1.17522   0.593845 -0.60204  -0.309002  -0.857718    0.786364 
C  2.34417   0.454457 -1.24726  -0.457057   0.720303   -0.143921 
C  2.72236   1.30571  -2.34441   0.383279   0.276624   -0.860476 
C  1.90343   2.2333   -3.02351  -0.699525  -0.452708    0.993813 
C  2.32543   2.93361  -4.11241  -0.181746   0.748553   -1.09081  
C  3.58078   2.70663  -4.66289   1.11044   -0.386985    0.286922 
N  4.02699   3.38419  -5.8573   -0.308647   0.461663    0.149277 
O  3.32424   4.3277   -6.22564   0.715335  -0.772302   -0.0155415
O  5.06347   3.0153   -6.39904  -0.874188   0.267176    0.426592 
C  4.45236   1.82267  -3.98845  -0.09008    0.792009   -1.13841  
C  4.02289   1.18764  -2.86165  -0.0108137 -0.591949   -0.173796 
C -0.564025  0.163669  1.13448   1.07702   -0.192253   -0.559143 
C -1.06707  -0.471401  2.24238  -0.371287  -0.768258   -0.0184255
H -2.07844  -3.54995   2.80265  -0.191979  -0.0241043  -0.101611 
H -1.99389  -4.02023   4.51262   0.52724    0.702925   -0.308508 
H -0.580974 -4.17133   3.4385    0.662524  -1.42278    -0.267598 
H -1.345    -0.797605  5.19363  -0.282494   0.590954    0.463408 
H -1.16349  -2.30353   6.06227   0.273226  -0.256867   -0.891336 
H  0.26243  -1.4266    5.37758   0.0542355 -0.214796    0.42589  
H  1.60522  -2.44025   2.90006  -0.248564  -0.356021   -0.255677 
H  2.43339  -1.36298   0.90848   0.481909  -0.00184914 -0.169435 
H  0.426877  1.26725  -0.94241  -0.204514   0.659999   -0.377762 
H  3.08286  -0.258456 -0.953509  0.221131  -0.245321    0.246569 
H  0.87672   2.37318  -2.68899   0.272654   0.0345223  -0.0384736
H  1.68136   3.65894  -4.63264   0.219578  -0.456956    0.372293 
H  5.45046   1.64204  -4.39317  -0.389971   0.117717    0.124414 
H  4.70791   0.452776 -2.50055   0.169033  -0.282425    0.699282 
H -1.13435   0.921662  0.657095 -0.480845   0.513418   -0.238624 
H -2.09507  -0.251979  2.551     0.547589   0.00780018  0.116823 
36
Energy=-231.966150732 Properties=species:S:1:pos:R:3:forces:R:3
C  0.234749  -2.4514     5.22568  -0.254413    0.802631   0.386168 
N  0.626633  -1.12656    4.79341  -0.48931    -0.537129   0.633607 
C  0.825669  -0.0577143  5.69704   1.08577     0.0328715  1.03477  
C  0.847895  -0.891618   3.45527   1.0016      0.0597048 -1.95124  
C  2.06481   -1.31025    2.82862  -0.958814    1.14233    0.0823892
C  2.29235   -1.07965    1.47505  -0.741062   -0.125522  -0.309383 
C  1.31843   -0.505308   0.641218 -1.76937     1.53864    1.81211  
C  1.32696   -0.172103  -0.784881  1.3816     -0.221247   0.290755 
C  1.25258    0.983428  -1.46416   1.73271    -1.58748    1.07132  
C  1.63742    1.03042   -2.87677  -1.25631     0.382687  -1.71727  
C  2.8087     0.859562  -3.64565  -0.00738214 -0.288596   2.31103  
C  2.83548    1.01982   -4.99761   0.258492    0.286871  -1.58848  
C  1.70593    1.44238   -5.68754  -0.956448   -0.742625   0.573975 
N  1.72231    1.65707   -7.11561   0.28436     0.6961    -0.782222 
O  1.64183    2.84057   -7.45116  -0.0710205  -1.28725    0.116607 
O  1.84713    0.707488  -7.88148  -0.131022    0.963507   0.996517 
C  0.498917   1.57917   -4.96619   0.659445    0.265884  -1.70975  
C  0.490355   1.34587   -3.62348   0.14599     0.666467  -0.170673 
C  0.14864   -0.0436642  1.30672   1.02507    -0.317537  -0.087201 
C -0.0691258 -0.188897   2.65405  -0.347414   -0.81079    0.464271 
H -0.849036  -2.47311    5.33386  -0.35971    -0.235505   0.196228 
H  0.675815  -2.81884    6.17507   0.0750048   0.522139  -0.496292 
H  0.501274  -3.0897     4.42319   0.25948    -0.91833   -0.577513 
H  1.77772    0.38154    5.40708   0.34611     0.545961   0.074527 
H  0.126415   0.787689   5.81147  -0.419822   -0.604702  -0.286756 
H  1.01546   -0.532092   6.67102  -0.306728    0.40426    0.061777 
H  2.89751   -1.60765    3.4517   -0.248155   -0.432605  -0.0713878
H  3.2225    -1.40826    1.07107   0.493465   -0.0561598 -0.332377 
H  1.58341   -1.0854    -1.2639    0.344338   -0.433255  -1.21605  
H  1.0537     1.91896   -0.989375 -0.179211    0.318128   0.204961 
H  3.74262    0.624504  -3.13756  -0.221389   -0.050203  -0.0256752
H  3.75266    0.879407  -5.58978  -0.381819    0.0321319  0.548418 
H -0.405853   1.8935    -5.49081   0.333483   -0.140394   0.164407 
H -0.435839   1.59492   -3.15464  -0.359768   -0.276572   0.574156 
H -0.585376   0.429017   0.702138 -0.519295    0.336415  -0.296082 
H -1.04531    0.0965121  3.0612    0.551553    0.0691745  0.0203614
36
Energy=-232.054088545 Properties=species:S:1:pos:R:3:forces:R:3
C  4.07146   -3.29791   -3.87768  -0.190742   0.411029    0.221013 
N  2.82789   -2.55768   -3.91138   1.92619    0.181297   -0.498142 
C  1.99248   -2.59643   -5.04806  -1.2655     0.20495    -0.292625 
C  2.4442    -1.84247   -2.79962  -1.05406    0.56731     1.81507  
C  1.83746   -2.49653   -1.68029  -0.0411561  1.12294    -0.974166 
C  1.4516    -1.77949   -0.55153   0.455795   0.53168    -0.19334  
C  1.70876   -0.405042  -0.415818 -0.273552  -0.0914749  -2.66321  
C  1.33589    0.47728    0.681949 -0.864419  -0.897772    0.564961 
C  0.117902   0.83348    1.11993   1.8123    -1.92637     0.707752 
C -0.0402029  1.45406    2.43984  -0.643834   2.0489      0.426268 
C  0.0919979  1.08829    3.79667   0.515313  -1.46421    -1.73455  
C -0.191665   1.9378     4.82238  -0.621606   0.747642    1.37986  
C -0.708006   3.20409    4.57673   0.566193   0.639844   -1.17779  
N -1.06443    4.11013    5.64318  -0.393501  -0.0193597   0.927539 
O -1.98981    3.72236    6.35945   0.950797   0.54853    -0.56644  
O -0.438617   5.1541     5.79263  -0.697302  -1.07244    -0.389943 
C -0.811706   3.6306     3.23388  -0.188131   0.636971    1.64999  
C -0.455674   2.77941    2.23083  -0.688971   0.00156586  0.204252 
C  2.2536     0.22499   -1.56935  -0.376511  -0.649063    0.988503 
C  2.57262   -0.44442   -2.72431   0.83517   -0.532514   -0.0932695
H  4.55226   -3.16682   -2.90896  -0.0441279  0.109512   -0.0178608
H  4.81866   -3.05415   -4.66072  -0.583786   0.156787    0.160332 
H  3.76431   -4.30836   -3.96199   0.31957   -1.50049    -0.2644   
H  1.42526   -1.66818   -5.04409  -0.21159    0.289589   -0.191567 
H  2.4154    -2.68654   -6.06284   0.411173  -0.181246    0.735842 
H  1.24767   -3.38638   -4.87217  -0.127599  -0.306631   -0.569966 
H  1.47833   -3.50989   -1.7994    0.488836  -0.074411    0.153282 
H  0.997307  -2.32438    0.244121 -0.313686  -0.135624    0.476099 
H  2.21629    0.712804   1.22854   0.415962   0.570803    0.747766 
H -0.78033    0.55501    0.614138 -0.283865  -0.0295826  -0.294137 
H  0.399363   0.0726459  4.04081   0.0639738  0.196063   -0.116269 
H -0.0806385  1.64545    5.87775  -0.0124965 -0.0704003  -0.661859 
H -1.19867    4.62859    3.01728   0.170891  -0.345026    0.109213 
H -0.686479   3.15017    1.25669   0.302437  -0.0985092  -0.660086 
H  2.42073    1.27163   -1.50349   0.0968454  0.718201   -0.0583754
H  3.09011    0.101378  -3.52085  -0.455023  -0.288497    0.150256 
36
Energy=-231.668424355 Properties=species:S:1:pos:R:3:forces:R:3
C -1.47304   -1.53571   -4.7951    0.0481125  -1.10447    -0.0123479
N -0.7954    -2.38389   -3.83736   0.53974     0.362408   -0.292237 
C -0.680451  -3.79042   -3.93665  -1.50807    -0.87451    -1.15018  
C -0.104845  -1.80317   -2.79781   1.79425     1.17696     1.20168  
C  1.18776   -1.22546   -3.00815  -0.622717   -0.972663    1.04658  
C  1.88884   -0.632781  -1.96204  -0.525591    0.106132    0.33124  
C  1.33835   -0.496333  -0.676744 -2.60566    -0.0612124  -0.562713 
C  1.8239     0.236698   0.495811  0.589548    0.0354444  -0.257448 
C  1.30236    1.09689    1.38478  -0.489615   -2.61797     0.741648 
C  1.98046    1.47146    2.66055   1.27126     1.54637    -0.527408 
C  1.96879    1.21101    4.04774  -1.44869    -1.24706    -1.64696  
C  2.70045    1.93215    4.94152   0.692877    0.920388    1.21893  
C  3.448      3.02874    4.53031   0.555117   -0.435063   -1.26586  
N  4.19918    3.83586    5.46297  -0.0295098   0.710508    0.942467 
O  3.58398    4.80859    5.90465   0.857016   -0.919115   -0.407966 
O  5.33888    3.51171    5.77895  -1.29689     0.28648    -0.513722 
C  3.52768    3.29734    3.1456    0.683234    0.655787    1.64396  
C  2.83624    2.51455    2.27009  -0.0680034   0.552048    0.369773 
C  0.0820145 -1.13636   -0.485946  0.934849    0.512355   -0.367548 
C -0.59684   -1.79459   -1.48078  -0.477592    0.255847   -0.736736 
H -2.54691   -1.67033   -4.67079  -0.348047    0.00890039 -0.147609 
H -1.23501   -1.6955    -5.86687   0.203196   -0.126884    0.537847 
H -1.22656   -0.546867  -4.50545   0.171431    1.03541    -0.023462 
H -1.0359    -3.97217   -4.9486   -0.0222138  -0.586324   -0.342077 
H  0.280579  -4.3256    -3.85441  -0.0518745   0.862853    0.344161 
H -1.4337    -4.25344   -3.28248   0.293367   -0.387022    0.247841 
H  1.71388   -1.44376   -3.92772  -0.272485    0.42097    -0.126737 
H  2.85028   -0.228694  -2.18273   0.542035    0.271906    0.0125251
H  2.83064   -0.0962876  0.566071  1.14691     0.241731    0.860462 
H  0.277717   1.39662    1.36352  -0.528439    0.142097   -0.314582 
H  1.32114    0.423776   4.43037   0.159779    0.0565544  -0.126819 
H  2.6891     1.71848    6.02124  -0.176158   -0.0828966  -0.653657 
H  4.12348    4.14386    2.79766  -0.194871   -0.311357    0.140404 
H  2.8639     2.8739     1.26521   0.00134803 -0.301043   -0.616733 
H -0.335841  -1.07945    0.488675 -0.344634   -0.0129011   0.600786 
H -1.60782   -2.1612    -1.27177   0.526996   -0.120674   -0.147502 
36
Energy=-231.481800215 Properties=species:S:1:pos:R:3:forces:R:3
C  3.24255  -1.85915    4.96096   0.730129   -0.499717  -0.199634 
N  3.92566  -1.01503    4.0026   -1.00703    -1.23911    0.655919 
C  5.22991  -0.525319   4.22525   0.889224    0.806698  -0.499765 
C  3.29739  -0.773976   2.80179  -0.320293   -0.146979  -2.15553  
C  3.30096  -1.7575     1.76185   0.276219    1.49911    0.0948604
C  2.66356  -1.52142    0.54731  -0.403229    0.391341   0.255351 
C  1.92016  -0.353508   0.308602 -0.788199    0.976127   2.38782  
C  1.04627   0.0206603 -0.80783   0.426155   -0.532456  -0.547715 
C -0.131985  0.647457  -0.952868  0.518841    2.7135     0.393301 
C -0.725764  1.24922   -2.21034   0.253326   -2.58811   -0.673241 
C -1.41791   2.37691   -2.70176   1.09573     0.0169476  2.32361  
C -2.07808   2.37806   -3.89272  -0.903446    0.0846157 -1.26624  
C -2.16739   1.2225    -4.65898   0.703601   -0.574314   0.465416 
N -2.92484   1.19807   -5.88819  -0.11143    -0.231228  -1.07036  
O -2.29512   1.49705   -6.90495  -0.846176   -0.258921   1.07912  
O -4.09839   0.843596  -5.85681   1.22341     0.4505     0.0506919
C -1.44986   0.0835377 -4.23022  -1.05338     0.532306  -1.4954   
C -0.7429    0.135659  -3.06623  -0.578997   -0.15354   -0.642807 
C  1.99019   0.62841    1.33591   0.00674731 -0.899571  -0.521842 
C  2.67522   0.453127   2.51227  -0.139446   -0.432373   0.721903 
H  3.9882   -2.47266    5.46531   0.0167667  -0.2432     0.108485 
H  2.44269  -2.53454    4.59359   0.581877    0.66546   -0.267685 
H  2.85006  -1.16941    5.66287  -0.928313    0.335126   1.20606  
H  5.18739   0.544326   4.03169   0.258627    0.548366   0.0523519
H  5.70553  -0.633607   5.21461  -0.723265   -0.448276  -0.395049 
H  5.8838   -0.931396   3.43962   0.438946   -0.150331   0.26364  
H  3.98357  -2.59333    1.83601  -0.416017   -0.175741   0.238478 
H  2.71051  -2.29085   -0.188984 -0.0480128  -0.354948  -0.494895 
H  1.60891  -0.310714  -1.64626  -0.0821286   0.011577  -1.46002  
H -0.68218   1.03842   -0.125452 -0.0505404  -0.114014   0.955105 
H -1.4598    3.27687   -2.09027   0.103891   -0.130574  -0.0941377
H -2.61095   3.26404   -4.27044   0.368907   -0.364228   0.459004 
H -1.49125  -0.831004  -4.82564  -0.00969317  0.336023   0.195761 
H -0.340512 -0.807946  -2.77064   0.470918   -0.171555   0.245474 
H  1.46718   1.53588    1.16076  -0.29814     0.609502  -0.0210542
H  2.58255   1.21719    3.29188   0.344428   -0.268015  -0.346964 
36
Energy=-231.734523332 Properties=species:S:1:pos:R:3:forces:R:3
C  0.314515   4.8635     2.81358    0.987426   0.145243    0.572691 
N  1.51841    4.52834    2.0815    -0.0991238 -1.76838     0.0581942
C  2.71475    5.2822     2.0292    -0.374258   2.01035     0.790419 
C  1.55669    3.31283    1.43665    0.237343  -2.45076    -0.418159 
C  1.80189    2.10442    2.1636     0.527006   0.658792   -1.24834  
C  1.83721    0.871962   1.51791   -0.604123   0.492493   -0.267378 
C  1.5552     0.738072   0.148167  -0.720705   1.65212     0.845482 
C  1.42051   -0.525676  -0.559349  -0.252082  -1.17524     0.0241675
C  0.647266  -1.59469   -0.311365  -0.081216  -0.300983    1.01732  
C  0.504742  -2.98465   -0.82833    1.64627    0.0966608  -2.38704  
C  1.40664   -4.03946   -0.571005  -0.0389556  1.38501     1.09437  
C  1.51861   -5.13002   -1.37868    0.246047  -1.48383    -0.735676 
C  0.790397  -5.22068   -2.55848   -1.27948    0.474399    0.3881   
N  0.92179   -6.34745   -3.45222    0.727509  -0.505531   -0.76815  
O  1.65477   -6.14355   -4.42223   -0.891228  -0.399744    0.844544 
O  0.357271  -7.40582   -3.19726    0.551147   1.29946    -0.166579 
C -0.159763  -4.21165   -2.83231    0.533662  -1.65861    -0.484524 
C -0.295248  -3.16629   -1.96845    0.215119   0.629299    0.0611445
C  1.37921    1.96215   -0.555445   0.325165  -1.2636      0.529216 
C  1.41563    3.19699    0.0425983 -0.624727   0.328657    0.526441 
H  0.601988   5.43425    3.69583   -0.0744177  0.0780606   0.268913 
H -0.347402   4.03792    3.147      0.82665    0.142665   -0.512112 
H -0.204944   5.51013    2.15442   -1.24962    0.767446   -0.424972 
H  2.65212    5.86302    2.94689    0.508252   0.520585    0.334437 
H  3.72169    4.83183    2.02603   -0.872745  -0.564724   -0.22692  
H  2.6226     6.01955    1.21832    0.514693   0.00222907 -0.266988 
H  2.17735    2.17107    3.17586   -0.494286   0.0311784   0.0767625
H  2.03325    0.0108724  2.11494    0.119194  -0.542942    0.163373 
H  2.0894    -0.500298  -1.38475    0.414427  -0.55492    -0.862843 
H -0.0716061 -1.61501    0.477937  -0.332747   0.97974     1.00265  
H  2.06987   -3.96719    0.289521  -0.158567   0.0592677  -0.152158 
H  2.22129   -5.95046   -1.16724   -0.299401   0.574028    0.0808785
H -0.756019  -4.27102   -3.74532    0.213587   0.0311881   0.357417 
H -0.947271  -2.40061   -2.32661   -0.381757   0.559212    0.304751 
H  1.203      1.88743   -1.6       -0.139546   0.0444801  -0.725544 
H  1.15951    4.0776    -0.556657   0.375484  -0.293303    0.306107 
36
Energy=-231.383671365 Properties=species:S:1:pos:R:3:forces:R:3
C  1.50646   -4.34295   -3.55807   0.833311   0.0642144  0.292197 
N  2.19317   -4.24877   -2.28654  -1.05789    1.7246     0.672927 
C  3.04018   -5.22401   -1.70803   0.176744  -1.97402   -1.31931  
C  2.06047   -3.08064   -1.57055   0.343958   2.4079     0.782658 
C  2.82562   -1.92018   -1.91215  -0.331242  -0.85454    1.29124  
C  2.69245   -0.734885  -1.19489  -0.636008  -0.231679   0.154882 
C  1.75132   -0.588568  -0.162171 -1.12326   -1.78136   -1.37004  
C  1.36497    0.631647   0.543129 -0.0395221  1.02996    0.247425 
C  0.343859   1.4964     0.434815 -2.72172    0.170725  -0.026257 
C -0.216549   2.65749    1.26073   3.55423   -0.188754   0.456074 
C -1.11895    3.72785    1.08109  -0.3153    -1.83361   -1.40584  
C -1.03183    4.89343    1.77968  -0.21986    1.15881    0.451811 
C  0.0159799  5.11737    2.66421  -0.0293215 -0.492373   0.506669 
N  0.137233   6.3699     3.37308   0.79298    0.0172598 -0.0228898
O  1.11865    6.44358    4.11547  -0.973856   0.336896  -0.387095 
O -0.670565   7.27004    3.17046   0.603025  -0.893479   0.199208 
C  0.915229   4.05622    2.91168  -0.259708   1.34732    0.679503 
C  0.760715   2.87747    2.24532   0.296163   0.837427   0.50422  
C  1.05409   -1.7768     0.19338   0.60106    1.15162   -0.297137 
C  1.22167   -2.97926   -0.446788 -0.222208  -0.243639  -0.820729 
H  2.13199   -3.90394   -4.33443   0.0412163  0.193599  -0.408154 
H  0.497494  -3.88912   -3.64123   0.648794  -0.193959   0.680378 
H  1.4561    -5.38818   -3.72366  -0.426095  -1.07309   -0.591075 
H  3.67186   -5.50284   -2.54866   0.780544  -0.57768   -0.0783601
H  3.72676   -5.03025   -0.866716 -0.963636   0.709355  -0.372378 
H  2.42705   -6.11418   -1.50461   0.213428  -0.250461   0.539531 
H  3.66547   -2.02805   -2.58526  -0.387673   0.091563  -0.314662 
H  3.29732    0.0902349 -1.49433   0.248959   0.529184  -0.051293 
H  2.13122    0.761059   1.26801   0.500623   0.627512   0.884185 
H -0.464388   1.3508    -0.247625  0.013203  -0.895092  -1.25656  
H -1.89936    3.63788    0.327117  0.0981308 -0.0573518  0.107074 
H -1.74336    5.72098    1.63661   0.312783  -0.566547  -0.0747014
H  1.73656    4.20351    3.6162   -0.324077   0.0304628 -0.255553 
H  1.55897    2.18808    2.41027  -0.047429  -0.513253   0.0967052
H  0.364884  -1.6994     0.997573 -0.503908  -0.0243492  0.527006 
H  0.562569  -3.81229   -0.178825  0.523564   0.216841  -0.0216553
36
Energy=-231.939421931 Properties=species:S:1:pos:R:3:forces:R:3
C -2.4394   -0.0684647   4.59575  -0.425098   0.847983   -0.0862471 
N -2.20058   0.88045     3.52886   0.197347   0.161639    0.541323  
C -2.75563   2.17984     3.48185  -1.82635    0.0830454   0.442434  
C -1.27927   0.576987    2.5522    2.28074   -0.237885   -0.996808  
C  0.124181  0.704791    2.80282  -1.02882    0.247153   -1.00295   
C  1.06064   0.395071    1.82086  -0.495359  -0.306702   -0.274396  
C  0.687996 -0.132722    0.573376 -1.94679    1.52641     0.395566  
C  1.56303  -0.465721   -0.540738  1.14776    0.347639    0.221592  
C  2.48519   0.297116   -1.14893   2.10668   -0.288467    1.89383   
C  3.66301  -0.19613    -1.94991  -1.76299   -0.563853   -1.70429   
C  5.0701   -0.134841   -2.0427   -1.07572    0.931315    1.95727   
C  5.75745  -0.552888   -3.14133   0.902745  -0.1231     -0.99349   
C  5.08748  -0.996753   -4.27472  -0.456449  -0.415621    0.167167  
N  5.81374  -1.39257    -5.45871  -0.540188   0.00446657 -0.570541  
O  5.1733   -2.09349    -6.24503   0.896381   0.530223    0.479717  
O  6.95605  -0.984128   -5.63799  -0.992083  -0.462007    0.342594  
C  3.68163  -1.12054    -4.21003   1.20262   -0.428112   -1.1119    
C  3.02841  -0.756588   -3.07064   0.282529  -0.0850088  -0.917521  
C -0.713485 -0.186684    0.333872  1.21012   -0.0624511   0.309201  
C -1.65919   0.184881    1.25658  -0.301225  -0.585074    0.822364  
H -3.3865   -0.571064    4.403    -0.323646  -0.179078    0.123637  
H -2.47623   0.33585     5.62825   0.203364   0.11864    -0.618397  
H -1.66079  -0.781305    4.50579   0.707466  -0.809767    0.261637  
H -3.57559   2.1061      4.19294  -0.392545   0.456973    0.204274  
H -2.18092   3.07402     3.77664   0.487207  -0.492407   -0.229249  
H -3.23784   2.33913     2.50625   0.319513   0.272106   -0.00851715
H  0.45075   1.25022     3.67799  -0.0487069 -0.485714    0.19217   
H  2.09005   0.51999     2.06795   0.584283   0.0729152  -0.0501455 
H  1.47307  -1.50412    -0.748014  0.256265  -0.801389   -0.544137  
H  2.62813   1.32811    -0.910572 -0.325909   0.604166    0.454803  
H  5.63397   0.297651   -1.21772  -0.136002  -0.146445   -0.0486351 
H  6.85546  -0.506091   -3.20276  -0.610552   0.0703244   0.220579  
H  3.13524  -1.48378    -5.08304   0.273909   0.136453    0.274436  
H  1.96531  -0.771535   -3.16687  -0.471904  -0.13166     0.376805  
H -1.0183   -0.546379   -0.617669 -0.304155  -0.177825   -0.639152  
H -2.71514   0.00521836  1.02665   0.405539   0.371117    0.114984  
36
Energy=-231.609342288 Properties=species:S:1:pos:R:3:forces:R:3
C  6.65033    0.495763   1.60542    0.432094   -0.677573  -0.257644 
N  6.13408   -0.112619   0.396726  -0.350244    0.194088   0.741703 
C  6.95022   -0.613404  -0.642791   0.724112   -1.19541    0.201038 
C  4.76851   -0.234601   0.27381   -2.02752    -0.788923   0.0976496
C  4.05997   -1.27094    0.961418  -0.00655148  0.570414  -1.37604  
C  2.67877   -1.39655    0.844748  -0.0727076   0.572086  -0.103283 
C  1.90341   -0.474728   0.12175    1.19621     2.46314   -0.359976 
C  0.45084   -0.314796  -0.0071132  0.0337384  -1.06259    0.228422 
C -0.406555   0.702147  -0.188485  -0.0192601   1.12081   -2.62711  
C -1.85062    0.670741  -0.657969   0.188151   -1.6941     2.32357  
C -2.79839    1.38358   -1.42338    2.3607      0.626372  -0.201279 
C -4.14115    1.19278   -1.3017    -1.40452    -0.0431338 -0.0689409
C -4.65376    0.325418  -0.344957   0.414745   -0.912038  -0.212871 
N -6.07665    0.142342  -0.178152  -0.358796    0.331203   0.654649 
O -6.44881    0.113365   0.996753   0.0627726  -0.22218   -1.1081   
O -6.8101     0.0734256 -1.15853    0.869302    0.113067   0.86492  
C -3.74179   -0.445002   0.410487  -1.70358     0.158824  -0.0966623
C -2.40297   -0.278911   0.217196  -0.966266   -0.0885286  0.382351 
C  2.64329    0.503042  -0.600031  -0.190997   -0.698516   0.648884 
C  4.01172    0.602761  -0.564525   0.506649    0.316924   0.532272 
H  7.6588     0.117609   1.76904    0.124215   -0.0635585  0.147543 
H  6.08191    0.359274   2.54836   -0.067011   -0.200792  -0.907607 
H  6.71705    1.52423    1.35993    0.220174    1.49561    0.445255 
H  6.44802   -1.5118    -0.995075  -0.033899   -0.30611   -0.399006 
H  7.20513   -0.0364521 -1.54772   -0.175215    0.531316   0.545319 
H  7.86425   -0.973183  -0.148026   0.203963    0.209237  -0.439093 
H  4.62082   -2.08829    1.39437   -0.0162781   0.341215   0.381916 
H  2.21228   -2.19482    1.37531   -0.375591   -0.415577   0.245205 
H  0.120225  -1.32423    0.0257518 -1.2338     -0.767836  -0.121392 
H -0.0857921  1.7163    -0.282244   0.830543    0.554901   0.227199 
H -2.44865    2.14617   -2.11745    0.00769532 -0.163747   0.0678519
H -4.87286    1.74972   -1.90667    0.590625   -0.203446   0.233352 
H -4.12226   -1.14611    1.15635    0.0657668   0.273081  -0.279745 
H -1.80251   -0.814139   0.919084   0.461052   -0.268609  -0.0288878
H  2.07999    1.18735   -1.18495   -0.246061    0.463598  -0.402759 
H  4.48853    1.45417   -1.06245   -0.0442061  -0.563215   0.0212889
36
Energy=-231.86033333 Properties=species:S:1:pos:R:3:forces:R:3
C  4.49458    4.61048  -0.397269    0.913591   -0.257787   0.0320849
N  4.86898    3.27134  -0.802112   -0.548031    0.462403   0.0629813
C  6.13271    2.91655  -1.3285      1.4085      0.461374   0.939734 
C  3.94598    2.26433  -0.632482   -1.18744    -1.68291    1.01665  
C  3.71695    1.68923   0.658111    0.32322    -0.419925  -1.40438  
C  2.78178    0.674018  0.836748   -0.237777    0.600481  -0.562847 
C  1.96205    0.220955 -0.21036     1.00457     1.82808    0.032969 
C  0.847665  -0.707313 -0.0797101  -0.526433   -0.162083   0.492974 
C -0.331355  -0.60802   0.554521   -1.06564     1.06374   -2.09171  
C -1.49809   -1.54573   0.395894    1.24457    -1.49226    1.17936  
C -2.85401   -1.60367   0.00812278  1.27506     2.03951   -0.390897 
C -3.64965   -2.67964   0.260038   -1.0857     -0.827807   0.384423 
C -3.17526   -3.76059   0.992805    0.634061   -0.0966425 -0.123959 
N -4.03539   -4.87715   1.30794     0.327099   -0.574142   0.447799 
O -3.47825   -5.97685   1.30888    -0.75951     0.879515   0.0435061
O -5.20894   -4.67406   1.60015     1.05262    -0.0865397 -0.509188 
C -1.81101   -3.76743   1.35982    -1.35476    -1.1504     0.0421585
C -1.02377   -2.70386   1.03354    -0.435881   -0.590012   0.475543 
C  2.259      0.766833 -1.49031    -0.328191   -0.768941   1.16945  
C  3.22828    1.71371  -1.70878    -0.0334664   0.84149    0.255572 
H  5.37712    5.2438   -0.479737    0.00800156  0.0810021  0.0952672
H  4.07164    4.75212   0.618576    0.232089   -0.598122  -0.441223 
H  3.79678    4.91568  -1.13374    -1.08137     0.946709  -0.495097 
H  6.52945    2.19424  -0.618373    0.619696   -0.564317   0.0432867
H  6.28613    2.47293  -2.32671    -0.806163    0.459818   0.0429711
H  6.76098    3.81101  -1.20639     0.087131   -0.254295  -0.466901 
H  4.42428    1.88898   1.45174    -0.309832    0.393806   0.0420398
H  2.66506    0.282318  1.82128    -0.151791   -0.319481   0.443909 
H  1.12575   -1.58771  -0.605927   -0.458497   -0.938569  -0.547507 
H -0.651512   0.288433  1.03832     0.25981     0.672055   0.29131  
H -3.29893   -0.739319 -0.482334    0.155639   -0.143358  -0.0209219
H -4.70488   -2.71808  -0.0507731   0.606624    0.237894   0.105905 
H -1.41168   -4.61475   1.92125    -0.217068    0.273031  -0.205474 
H -0.0467036 -2.7512    1.46107     0.576416    0.180705  -0.180857 
H  1.67747    0.410359 -2.30423    -0.364381   -0.183149  -0.613539 
H  3.31212    2.15768  -2.70679     0.223248   -0.31087    0.414617 
36
Energy=-232.921596881 Properties=species:S:1:pos:R:3:forces:R:3
C -3.69393    1.48283    4.88325   0.10071     0.128941   1.4666   
N -3.6282     2.2281     3.67264  -1.46755     2.08384    2.23749  
C -4.41019    3.46588    3.54069   0.387746   -0.721457   0.198617 
C -3.10888    1.63317    2.59298   1.3479     -0.908384  -2.68261  
C -1.85923    2.07138    2.09596  -1.09824     0.453889  -0.0741756
C -1.22654    1.44002    1.06477   0.823662    0.0541529 -1.19779  
C -1.77774    0.333899   0.399226 -0.623852   -0.43512   -0.0128357
C -1.18836   -0.452397  -0.695205  0.161021    0.648491   1.15293  
C  0.0513643 -0.313536  -1.1966   -0.597311    1.37856    0.927174 
C  0.62734   -1.09277   -2.21301   1.34992     0.264084  -0.71792  
C  0.239561  -2.38995   -2.42831  -1.22094    -1.01323   -0.0374039
C  0.801601  -3.15202   -3.39921   0.0911676  -1.23431   -1.06082  
C  1.8419    -2.65692   -4.17315   0.301004   -0.655336  -0.262249 
N  2.36396   -3.47632   -5.25124   1.28258     0.901349  -0.0565284
O  1.74854   -4.46239   -5.59402   0.023014    0.115139   0.100402 
O  3.42505   -3.09151   -5.7656   -1.23102    -0.509444   0.492413 
C  2.40441   -1.42876   -3.85978  -0.776351    0.286079   0.535364 
C  1.74518   -0.624676  -2.93412   0.392876   -0.994947  -0.306595 
C -3.06152   -0.0523597  0.870365  0.870696   -1.04745   -1.87346  
C -3.71184    0.587901   1.86213  -0.598818   -0.504711   2.22945  
H -3.45133    0.469971   4.67075  -0.0128234  -1.04371   -0.233313 
H -4.6005     1.4899     5.53642   0.119106    0.289965  -1.02048  
H -2.88412    1.81484    5.55719   0.00412159  0.185567   0.0651329
H -5.39833    3.14937    3.24458  -0.765654    0.269171  -0.0966407
H -4.48376    4.09662    4.44238   0.333185   -0.606663  -0.198619 
H -3.98238    4.04695    2.74322   0.188334    0.313178  -0.30403  
H -1.48002    3.01927    2.44138   0.252064   -0.130602   0.38646  
H -0.289729   1.89304    0.710558 -0.317171   -0.44925    0.144674 
H -1.7838    -1.27023   -1.03758  -0.437961   -0.192866  -0.165782 
H  0.658933   0.510967  -0.85271   0.0241898   0.162978   0.0525118
H -0.597824  -2.81874   -1.89832   0.0967466   0.0470913  0.272422 
H  0.47803   -4.17993   -3.61059  -0.00780169  0.524336   0.151745 
H  3.33128   -1.14269   -4.29807   0.24629     0.319588  -0.429735 
H  2.16345    0.331493  -2.74809   0.0971363   0.671819   0.276883 
H -3.57285   -0.896609   0.365841  0.40533     0.550726   0.299565 
H -4.60874    0.0719374  2.25453   0.256686    0.798548  -0.258847 
36
Energy=-232.031834526 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63067   0.578067   1.56081    -2.25012   -0.548877  -0.726334 
N -5.84126   1.44612    0.750498   -2.08522    0.478794   0.273368 
C -6.42134   2.57333    0.00598311  0.236141  -0.866633   0.399825 
C -4.60673   1.00878    0.478556    3.48354   -0.367237  -0.783029 
C -3.4994    1.63574    1.09617    -0.856119   0.119035  -0.862    
C -2.22494   1.17234    0.943619    1.88223    0.0375231 -0.361103 
C -1.911     0.0645316  0.14083    -0.812846  -0.434522  -1.56745  
C -0.628766 -0.54962   -0.295113    0.587907   1.12884    1.71376  
C  0.559735  0.0778513 -0.25857    -2.02133    1.58966    0.590512 
C  1.88436  -0.402049  -0.358552    1.28008   -1.7631     0.693213 
C  2.26126  -0.953959  -1.55553    -0.0959512  0.0853051 -1.3095   
C  3.47065  -1.54505   -1.72059     1.82524   -0.604224  -0.818442 
C  4.34991  -1.66611   -0.653549    0.123038  -0.570552   0.230397 
N  5.66638  -2.24359   -0.855815    0.573605   0.472056  -1.30855  
O  6.03247  -3.18165   -0.181565   -0.213036   0.403933   0.0568181
O  6.33295  -1.72285   -1.76305    -0.872752  -0.705406   1.16347  
C  3.93474  -1.308      0.620177   -0.643637   0.480824  -0.563948 
C  2.73705  -0.609537   0.745331    0.173735  -0.414799  -0.561667 
C -3.02752  -0.513131  -0.521716    1.88269   -0.76302   -0.272795 
C -4.28436  -0.0398959 -0.408374   -2.11028   -0.675969   1.0157   
H -6.77535   1.01657    2.51825     0.0962945  0.300965   1.28785  
H -6.41679  -0.508644   1.70869     0.718945   0.998782  -0.548579 
H -7.63866   0.58653    1.10901    -0.165294  -0.26235    0.101215 
H -6.10649   2.43886   -1.01728    -0.0849692  0.176287  -0.599467 
H -7.51863   2.67882    0.0394784   0.550062  -0.462174   0.259729 
H -5.97317   3.47336    0.3877      0.0734967  0.654857   0.143616 
H -3.65605   2.59186    1.56828    -0.0953014 -0.154247   0.453191 
H -1.42635   1.76402    1.41319    -0.167729  -0.496741  -0.135226 
H -0.636456 -1.61341   -0.389545   -0.14136   -0.447079  -0.237617 
H  0.573729  1.15376   -0.16147    -0.415841   0.412432   0.368092 
H  1.64804  -0.848237  -2.43799    -0.303031  -0.0633529  0.125594 
H  3.80426  -1.9589    -2.68153    -0.267016   0.337505   0.343849 
H  4.51069  -1.59843    1.46691     0.355334   0.177059   0.423888 
H  2.46428  -0.299677   1.72175    -0.409742   0.295979   0.551855 
H -2.84786  -1.37006   -1.20153    -0.0583906  0.588234   0.481226 
H -5.07792  -0.69203   -0.820207    0.227633   0.862219  -0.0214541
36
Energy=-231.935497178 Properties=species:S:1:pos:R:3:forces:R:3
C -5.27156   3.62697    0.545883  -1.20366    -0.0948337   1.74143  
N -5.35586   2.56473   -0.403015  -1.01666     1.29669    -1.26731  
C -6.56606   2.28808   -1.19065    0.668166    0.763056    0.853566 
C -4.35469   1.67776   -0.388227   2.70054    -2.35356    -0.632013 
C -3.39754   1.69804   -1.42946   -1.28652    -0.506682    0.0973402
C -2.29649   0.891916  -1.41887    1.19025    -0.894568   -0.509473 
C -2.04607  -0.0377044 -0.397423   0.551181    1.35254     1.15333  
C -0.739818 -0.71068   -0.0633677 -0.79845    -0.0413176  -0.986082 
C  0.547988 -0.337915   0.0375922 -2.75727     1.50615    -0.130384 
C  1.61133  -1.20509    0.377715   0.958743   -1.5488     -1.47219  
C  2.55386  -0.964049   1.3436    -0.287288    0.899037    1.02739  
C  3.62496  -1.77792    1.51572    1.44648    -1.1135      0.733635 
C  3.83572  -2.85761    0.669453   0.0914544   0.00566751  0.059791 
N  4.93784  -3.76391    0.935174   1.53648     0.183435   -1.03944  
O  4.82305  -4.61533    1.78988   -0.176667    0.492676   -0.283571 
O  5.95133  -3.59177    0.241064  -1.34641    -0.30026     0.895547 
C  3.02574  -3.02367   -0.443812  -0.436734    0.43169     0.576542 
C  1.87648  -2.24379   -0.538514   1.0012     -0.171308    0.483709 
C -3.05034  -0.0884803  0.606634   1.88633    -1.78946    -0.0997858
C -4.1603    0.675729   0.58565   -1.0247      1.7804      1.01965  
H -5.89958   4.41678    0.211707  -0.373475    0.969511   -0.459092 
H -4.32698   4.0795     0.935187  -0.212848   -0.923404   -1.20194  
H -5.77546   3.25249    1.45477    0.00696642  0.220316    0.551573 
H -7.38018   2.43344   -0.497571  -0.704915    0.0423821   0.019147 
H -6.72754   2.91861   -2.08096    0.330837    0.0274328   0.292905 
H -6.55239   1.256     -1.49272    0.122458   -0.333449   -0.12175  
H -3.63196   2.25275   -2.32329    0.159458    0.42553     0.106296 
H -1.64437   0.93746   -2.3026     0.0118443  -0.0292881   0.582869 
H -0.980336 -1.74189    0.0758257  0.228581   -0.802722    0.420369 
H  0.797062  0.704232  -0.100599   0.0568555   0.198286    0.0975806
H  2.42333  -0.173677   2.06764   -0.113378    0.262498   -0.159236 
H  4.3695   -1.62176    2.30772   -0.534579    0.0516703  -0.23479  
H  3.30979  -3.70675   -1.20914   -0.110235   -0.521635   -0.259183 
H  1.2443   -2.4233    -1.37034   -0.541379    0.0831824  -0.451712 
H -2.93571  -0.826452   1.42579    0.061469    0.515909   -0.524468 
H -4.75826   0.672993   1.5168    -0.0841318  -0.0832654  -0.880249 
36
Energy=-231.152003319 Properties=species:S:1:pos:R:3:forces:R:3
C -5.54885   2.37411   -2.85331   -1.09271    -0.0140112  -0.994102 
N -5.41805   2.04237   -1.47557   -2.54533     1.82372     0.337451 
C -6.27386   2.68633   -0.468298   0.277437   -0.286029   -0.942457 
C -4.32296   1.37967   -1.08714    2.45014    -2.00635     1.2016   
C -4.44169   0.0344574 -0.666406  -0.173208    1.3356      0.261527 
C -3.35289  -0.728368  -0.358368   1.8315     -1.55673     1.05554  
C -2.04083  -0.231589  -0.402764   2.30444     3.44956     0.415226 
C -0.475291 -0.421669  -0.163285  -3.09569    -3.51088     0.502603 
C  0.346057 -0.222869   0.882399  -1.7387      1.8525     -0.17596  
C  1.53201  -0.909247   1.19295    0.941418    0.038093    0.712992 
C  1.93125  -1.96382    0.413278   0.254955   -0.793458   -1.35945  
C  3.05635  -2.66962    0.687595   1.23965    -1.00805    -0.33836  
C  3.81391  -2.38248    1.81453    0.383931   -0.622253    0.0942185
N  5.05171  -3.10891    2.02994    0.00668354  0.345037    1.53913  
O  5.55259  -3.70928    1.10406   -0.163719    0.0902736   0.0797905
O  5.52589  -3.05275    3.17474   -0.445794   -0.0870331  -1.36426  
C  3.34327  -1.46367    2.74042   -0.668666    0.318045   -0.646777 
C  2.24812  -0.680673   2.38611    0.380619   -0.789715   -0.0700889
C -1.94608   1.13897   -0.765912   0.799634   -0.419406    0.387684 
C -3.0173    1.91144   -1.03468   -1.1192      1.24897    -2.07757  
H -4.62452   2.17401   -3.33855    0.973951    0.0445558  -0.406357 
H -5.90482   3.37791   -3.19129    0.359285   -0.306499    0.955685 
H -6.25682   1.67231   -3.32922   -0.197393    0.00012095  0.0235239
H -6.52776   3.64086   -0.902665  -0.394352    0.446565    0.106243 
H -7.19901   2.1526    -0.193476   0.312125   -0.108628   -0.308634 
H -5.69322   2.85716    0.420694   0.194483    0.0084128   0.440841 
H -5.4257   -0.340104  -0.436142  -0.0759633  -0.197881   -0.407757 
H -3.5522   -1.74195    0.0174413  0.310825    0.298543   -0.26194  
H -0.274097 -1.24308   -0.815528   0.798469   -0.433243   -0.560396 
H  0.146483  0.605532   1.54657   -0.431281    0.0352914   0.322272 
H  1.41792  -2.2062    -0.505259  -0.161651   -0.0187988   0.108141 
H  3.41154  -3.49285    0.0534676 -0.225622    0.474962    0.14953  
H  3.79724  -1.39876    3.701      0.380569    0.307302    0.323223 
H  1.93713   0.0512673  3.08709   -0.374871    0.564851    0.310308 
H -0.941768  1.6077    -0.785865  -0.764394   -0.221912   -0.0336472
H -2.79296   2.89695   -1.48531   -0.531588   -0.301545    0.620241 
36
Energy=-232.693835712 Properties=species:S:1:pos:R:3:forces:R:3
C -0.692738  4.62554  -3.13898   0.378136    1.37592    -0.911911 
N -0.931133  3.30335  -3.60904  -0.352664    1.66408    -2.43678  
C -1.29646   3.05278  -5.01166   0.499509    0.157074    0.889142 
C -1.16694   2.3623   -2.68811  -0.544675   -2.81341     2.07564  
C -0.201957  1.35148  -2.46962  -0.832641    0.293083   -0.886313 
C -0.333058  0.425663 -1.47566   0.156666   -1.33098     0.562239 
C -1.44419   0.38378  -0.618997 -0.393003    0.507973    0.126873 
C -1.65141  -0.509446  0.532251  0.668588    0.580304   -0.64755  
C -0.745241 -1.3137    1.11501   0.231527    0.940123   -1.88854  
C -0.981768 -2.14674   2.22065   0.916103   -1.43405     0.706154 
C -1.80417  -1.77501   3.25259  -1.188       0.798818    0.0963231
C -2.01483  -2.57957   4.32383  -0.737281   -0.912465    1.53096  
C -1.3484   -3.7915    4.4397   -0.0214864  -0.0434846   0.071936 
N -1.66257  -4.67468   5.54789   1.04081     0.110962    1.53315  
O -2.55583  -5.4862    5.43782   0.340464    0.460611   -0.186297 
O -0.965064 -4.52507   6.56261  -0.946141   -0.246632   -1.32907  
C -0.356743 -4.11792   3.52698  -0.515372    0.596765   -0.440946 
C -0.234837 -3.33159   2.38471  -0.144344    0.124941    1.05053  
C -2.4326    1.36693  -0.894221 -0.444658   -1.75294     1.64456  
C -2.33092   2.26123  -1.89739   0.344884    2.26028    -0.227476 
H -0.411053  4.59246  -2.11455  -0.0270248  -0.152871    0.966367 
H -1.4463    5.44128  -3.2626   -0.186395   -0.793988   -0.0339715
H  0.204338  5.01944  -3.64921  -0.0571403  -0.0373764  -0.143995 
H -0.745385  2.16459  -5.27943  -0.00587209 -0.432056   -0.404677 
H -2.36204   2.90914  -5.25704   0.159071    0.11093     0.496546 
H -0.915455  3.87915  -5.58488   0.0835114   0.316515   -0.313349 
H  0.572356  1.22122  -3.2079    0.342724    0.300564    0.169627 
H  0.438397 -0.3558   -1.42577  -0.354763    0.361362    0.245114 
H -2.62104  -0.436277  0.973953 -0.507705   -0.00151143  0.0923303
H  0.237844 -1.39041   0.673578  0.0957964  -0.0514077  -0.13822  
H -2.39248  -0.871018  3.20118   0.21672     0.202718   -0.0775604
H -2.69875  -2.31482   5.14123   0.20859     0.0313316  -0.52786  
H  0.304081 -4.9276    3.72883   0.145131   -0.557971   -0.165215 
H  0.494306 -3.62932   1.67512   0.412791   -0.0118214  -0.59322  
H -3.35497   1.36934  -0.27941   0.652501   -0.04469    -0.338123 
H -3.07217   3.08274  -1.88022   0.365644   -0.576706   -0.5664   
36
Energy=-232.368959536 Properties=species:S:1:pos:R:3:forces:R:3
C -3.29037    4.12776   3.11101   -1.87854   -0.675743    0.891854 
N -3.20646    4.17018   1.68725   -0.190997   2.45851     0.449043 
C -3.80394    5.25695   0.896434   0.702225  -0.677333    0.747424 
C -2.80192    3.05095   1.07655    1.32239   -2.73577    -2.02628  
C -1.49837    2.9937    0.530499  -1.11054    0.526021   -0.291136 
C -0.988107   1.84987  -0.0113145  0.833538  -0.780831   -0.902556 
C -1.72351    0.657464 -0.0985606 -0.0460595 -0.0844886   0.694132 
C -1.20675   -0.6724   -0.489137  -0.0856234  0.574409    0.0740258
C  0.0455448 -1.16055  -0.456759  -0.029551   1.7668      1.18085  
C  0.533161  -2.46411  -0.734749  -1.98181   -1.23821    -0.78296  
C  1.71052   -2.62657  -1.41801    1.33527    0.644954    0.16291  
C  2.10692   -3.83823  -1.8806     1.03728   -1.45238    -0.630181 
C  1.29432   -4.95318  -1.72924   -0.0780714 -0.410862   -0.0598847
N  1.7723    -6.25873  -2.14675    0.353749   0.115408   -1.71128  
O  1.7603    -7.19065  -1.37217   -0.196107   0.493154   -0.101963 
O  2.17123   -6.32002  -3.31964   -0.311689   0.00691122  1.45758  
C  0.0100069 -4.80187  -1.2286     0.428149   0.745153    0.606889 
C -0.332082  -3.57553  -0.665545   0.478149  -0.552997   -0.78661  
C -3.05195    0.751725  0.397048   0.759371  -2.1089     -1.30667  
C -3.57827    1.88648   0.898808  -0.63297    0.906815    2.00845  
H -3.49574    5.11419   3.44965    0.112626   0.993574    0.433315 
H -2.53306    3.67837   3.79882    0.172316   0.29732    -1.45961  
H -4.2154     3.56938   3.34072   -0.14782   -0.219561    0.545905 
H -3.12399    5.39956   0.0708361  0.0156598  0.207371   -0.512587 
H -4.82644    5.11754   0.5074     0.216564  -0.399159    0.299585 
H -3.78338    6.13707   1.51418   -0.105793   0.460744    0.162793 
H -0.961096   3.91912   0.401954   0.229161   0.0416965   0.429135 
H  0.0104668  1.9228   -0.465019  -0.371919  -0.316194    0.289292 
H -1.99049   -1.31246  -0.830744  -0.403317  -0.455531   -0.132928 
H  0.842203  -0.518167 -0.110517   0.0697937  0.489495   -0.0399613
H  2.41245   -1.81295  -1.52424   -0.166845   0.260519   -0.077281 
H  3.06362   -3.99395  -2.39681   -0.38144    0.236216    0.322574 
H -0.689641  -5.59956  -1.31349   -0.290388  -0.423307    0.311976 
H -1.30067   -3.49778  -0.241733  -0.566997   0.282026    0.311365 
H -3.70252   -0.142984  0.326266   0.509087   0.519276    0.0612214
H -4.54806    1.77229   1.41946    0.401157   0.5049     -0.618435 
36
Energy=-231.552118545 Properties=species:S:1:pos:R:3:forces:R:3
C  3.9157    0.941761   1.64039    1.77351   -0.850671  -1.17098  
N  3.13391  -0.0364173  2.32422    0.244543   0.0391545  1.1887   
C  3.6758   -0.978547   3.31548    0.155539   1.2203    -0.422992 
C  1.90865  -0.254653   1.83393   -3.58814   -0.664076  -0.868957 
C  0.784179  0.230461   2.54169    0.855948  -1.18799    0.155568 
C -0.483156  0.133536   2.04496   -1.72188   -0.144073  -0.136869 
C -0.772003 -0.480452   0.816206   0.92216    1.89296   -1.72164  
C -1.98221  -0.302295  -0.102439  -0.0466015 -0.791321   1.41385  
C -2.64618   0.662111  -0.763247   2.56386    0.98008    1.751    
C -3.87063   0.610954  -1.45583   -0.533563  -0.460395  -1.78214  
C -4.79701  -0.317181  -1.05609   -0.548038  -0.701642   1.04225  
C -5.97912  -0.471272  -1.70271   -1.93046   -0.38324   -0.477438 
C -6.26504   0.271423  -2.8398     0.142967  -0.335729  -0.390377 
N -7.55858   0.133581  -3.4839    -1.31968    0.736157   0.484061 
O -7.71334  -0.693369  -4.35613    0.239441   0.295796   0.265141 
O -8.44902   0.882952  -3.05481    1.3225    -1.02748   -0.605427 
C -5.28162   1.07296   -3.39964    0.244637  -0.100087   0.943268 
C -4.1215    1.2954    -2.66302   -0.475656  -0.556551   0.0800157
C  0.362142 -1.01786    0.149732  -2.29212   -0.527931  -0.798361 
C  1.61256  -0.961545   0.649472   2.00855    0.921089  -0.241157 
H  4.58607   1.38152    2.33832    0.52483    0.729996   0.797786 
H  3.51163   1.75635    0.990977  -0.734297  -0.987821   1.03191  
H  4.57434   0.370044   0.962468   0.370455   0.203778  -0.463353 
H  3.9625   -0.342447   4.13856    0.313409  -0.0932834  0.773816 
H  3.01551  -1.78024    3.68644   -0.0980343  0.745102  -0.662686 
H  4.56265  -1.42244    2.89946    0.557517  -0.484699  -0.139984 
H  0.923569  0.540617   3.56442    0.105739   0.447511  -0.0583186
H -1.29573   0.484119   2.69699    0.183017   0.031005  -0.558893 
H -2.37161  -1.29632   -0.132719  -0.715103  -0.689765  -0.545618 
H -2.25605   1.66926   -0.737545   0.482086   0.243238   0.0704447
H -4.66072  -0.889397  -0.150573   0.259018  -0.0359417 -0.0135979
H -6.74832  -1.18302   -1.37446    0.440516   0.335324   0.0661338
H -5.41362   1.46826   -4.3791    -0.0733759  0.490909  -0.309135 
H -3.40548   1.95283   -3.08601    0.631671   0.388824  -0.0966045
H  0.203044 -1.54966   -0.809764   0.0149835  0.469838   0.573139 
H  2.41946  -1.24529   -0.0526822 -0.279932  -0.148368   0.827448 
36
Energy=-229.988056984 Properties=species:S:1:pos:R:3:forces:R:3
C  0.932796   4.88419   1.76007     2.03786     1.26847     -0.263652 
N  1.10078    3.63875   2.43301     1.19543     0.763458     0.937648 
C  2.19235    3.35086   3.37531    -0.648714    0.887963    -0.728116 
C  0.370504   2.62633   1.95238    -2.09555    -2.96455     -0.653049 
C -0.720869   2.14048   2.70971     1.38716    -0.143419    -0.203016 
C -1.56734    1.18305   2.23107    -1.73275    -2.00986     -0.495268 
C -1.40323    0.585631  0.971539    2.91035    -0.0948033   -4.51565  
C -1.92233   -0.315754 -0.287287   -2.44217    -0.818943     4.44354  
C -1.5285    -1.23566  -1.18521     2.22226     2.01995      1.67626  
C -2.19355   -2.35372  -1.7479     -2.36061    -0.575257     0.760876 
C -2.56723   -2.29131  -3.06543     0.647771    0.28098     -1.31014  
C -3.35835   -3.23753  -3.6294     -0.699093   -1.16934     -1.34317  
C -3.87102   -4.27716  -2.86608    -0.631773   -0.313918     0.149264 
N -4.65641   -5.32657  -3.49023     0.144546    0.574287    -1.49904  
O -5.37252   -6.04032  -2.82214     0.340489    0.206418     0.0289032
O -4.53878   -5.39888  -4.72291    -0.230151   -0.129769     1.41714  
C -3.68973   -4.27161  -1.49127     0.860687    0.567878    -0.166632 
C -2.79051   -3.35472  -0.953973   -0.611455    0.000947333 -0.570999 
C -0.265464   1.04054   0.251938    0.0669138  -0.567697    -0.103194 
C  0.598256   1.9574    0.731331    0.884581    2.43763     -0.412406 
H  0.24109    5.49225   2.29083    -1.09886     0.601996     0.397005 
H  0.703796   4.9734    0.670045    0.00386986 -1.01892      0.764425 
H  1.89421    5.41711   1.86923    -0.0436874   0.147384    -0.206101 
H  2.77056    4.26177   3.38934     0.400643    0.186917     0.350948 
H  1.90558    3.08455   4.4064     -0.348553    0.157282    -0.469238 
H  2.80189    2.56346   2.969       0.357081   -0.523523    -0.0948063
H -0.785108   2.42511   3.74723    -0.289476    0.326721    -0.0532379
H -2.34789    0.827608  2.91861     0.0777804   0.129044    -0.466375 
H -2.92151   -0.36874   0.0861567  -1.49888    -0.808501    -0.726788 
H -0.518299  -1.18803  -1.56525     0.572436    0.116405     0.0229935
H -2.16216   -1.53995  -3.72674    -0.0379279   0.296349     0.173056 
H -3.63698   -3.22405  -4.69155     0.265881    0.0764836    0.466988 
H -4.25663   -4.93246  -0.87896     0.0104454  -0.507608     0.306804 
H -2.62742   -3.40225   0.0924301   0.255873    0.218268     0.673161 
H -0.0535375  0.584885 -0.7361      0.0876358   0.623989     0.880281 
H  1.32435    2.35709  -0.00191741  0.0399732  -0.242703     0.831572 
36
Energy=-230.633931013 Properties=species:S:1:pos:R:3:forces:R:3
C -4.14092    4.29938   2.43849   -1.34019    -0.996769   1.34567  
N -4.10731    3.83907   1.08833   -1.27267     1.79774   -0.321484 
C -5.14697    4.17955   0.104955   0.832194    0.198535   0.76617  
C -3.23861    2.86096   0.809168   2.55799    -2.46751   -1.26258  
C -2.0657     3.16532   0.079563  -1.34717    -0.220378   0.140839 
C -1.09093    2.23763  -0.14731    1.78121    -1.67352   -0.980558 
C -1.19004    0.908867  0.294087  -2.71371    -2.65763    0.660963 
C -0.601523  -0.554497  0.286702   2.48129     2.6078    -1.86529  
C -0.609104  -1.51568  -0.653329  -2.4203      2.26234   -0.293534 
C  0.307727  -2.54693  -0.950592   2.01739    -0.641795   0.0564349
C  0.582981  -3.44669   0.0464413 -0.467904   -0.703282   0.974782 
C  1.52373   -4.41219  -0.102049   1.18365    -1.71219    0.143679 
C  2.28927   -4.48162  -1.25767    0.435704    0.211394   0.198615 
N  3.24939   -5.55865  -1.41594   -0.24588    -1.22251   -0.905781 
O  4.26719   -5.55556  -0.758167  -0.386888    0.120197  -0.124164 
O  2.93096   -6.44726  -2.22064    0.444038    1.35206    1.0589   
C  2.19048   -3.47495  -2.20627   -0.926253   -0.0885213  0.478197 
C  1.14901   -2.55956  -2.0823     0.155345   -0.297947   0.596327 
C -2.40292    0.605611  0.969524   0.730412   -0.812578  -0.262134 
C -3.3883     1.50406   1.16515   -1.16283     1.35993    1.91928  
H -4.78099    5.14737   2.47208   -0.343618    1.03396    0.0736009
H -3.2515     4.51382   3.07997   -0.0115936  -0.217586  -1.48923  
H -4.69154    3.52755   3.00536   -0.00795164 -0.0596714  0.6114   
H -4.6142     4.70559  -0.672037  -0.141054    0.223945  -0.728689 
H -5.73265    3.36017  -0.344367   0.467606   -0.0793938  0.500356 
H -5.82082    4.86668   0.584966  -0.389891    0.240715   0.0712806
H -2.02134    4.10916  -0.438892   0.25142     0.2391     0.344509 
H -0.247157   2.55387  -0.776886  -0.147175   -0.297154   0.372593 
H  0.244382  -0.487907  0.935263   0.689926   -0.52531    0.551798 
H -1.46145   -1.58681  -1.31337   -0.299927    0.658536  -0.486441 
H -0.0103041 -3.48144   0.947976  -0.0373068   0.295508   0.0552199
H  1.73142   -5.16421   0.670816  -0.29402     0.372655  -0.269989 
H  2.91949   -3.40039  -2.97828    0.0707337  -0.0359044 -0.57484  
H  1.06035   -1.83013  -2.84644   -0.244661    0.602907  -0.365851 
H -2.56484   -0.435453  1.31409    0.0614824   0.74513   -0.188487 
H -4.18644    1.19101   1.86486    0.0406243   0.387202  -0.801571 
36
Energy=-231.221616912 Properties=species:S:1:pos:R:3:forces:R:3
C -0.908369  1.73564   -5.47931  -1.38931    0.809315   0.31008   
N -0.137162  0.813567  -4.71372   1.75267    0.683666  -3.25639   
C  0.715991 -0.155704  -5.41638  -0.577356   0.477595   0.345063  
C -0.385394  0.683781  -3.40573   0.0705948 -0.276155   3.37739   
C  0.536016  1.21168   -2.47137  -0.376212  -0.941422  -0.901473  
C  0.292021  1.20562   -1.12873   0.0392358 -0.294629   2.57674   
C -0.869576  0.649178  -0.57077  -2.38592   -2.78225   -0.592498  
C -1.65971   0.218518   0.723646  3.4465     2.3425     0.366775  
C -1.49212  -0.814266   1.56796   0.592522  -0.898432  -2.39836   
C -1.81481  -0.909451   2.93346   0.0778152 -0.268265   1.11629   
C -2.64227   0.0369881  3.48024  -1.20499    0.962115   0.11973   
C -2.96447   0.0292898  4.79758  -0.933307   0.404089   1.4618    
C -2.41089  -0.911015   5.65532   0.364616  -0.0577166  0.756623  
N -2.81556  -0.960009   7.04869  -1.11502    1.12742   -0.239485  
O -2.1265   -1.52372    7.8709   -0.0596005 -0.03706   -0.352263  
O -3.87954  -0.374308   7.30063   1.17321   -0.746932  -0.0611522 
C -1.41576  -1.75857    5.19232  -0.233865   0.265875  -1.02266   
C -1.18067  -1.80329    3.82093  -0.237031   0.443694   0.515975  
C -1.75339   0.0672166 -1.51917  -0.19401   -0.116912   1.20116   
C -1.50398   0.0336597 -2.84323  -0.876443   1.03132   -2.32844   
H -1.57649   1.14842   -6.06128  -0.883871  -0.365681  -1.23368   
H -0.485629  2.53196   -6.1394    0.690422  -0.875973   0.595834  
H -1.57142   2.29103   -4.79217   0.306119  -0.0936911  0.00775431
H  0.21679  -1.10697   -5.31556  -0.0144103 -0.732147  -0.246153  
H  0.910665  0.0431478 -6.48356  -0.385013   0.317513   0.636677  
H  1.65494  -0.203594  -4.89416   0.591725  -0.115452   0.129807  
H  1.5184    1.48036   -2.82397  -0.0885566  0.475645  -0.057308  
H  1.09575   1.58265   -0.480508 -0.50144   -0.0558245 -0.0583608 
H -2.01907   1.14281    1.1201   -0.642527   0.442856   0.476197  
H -1.12726  -1.75127    1.17286   0.637376  -0.03525   -0.279654  
H -3.14738   0.763281   2.86111   0.156288   0.0293739 -0.111971  
H -3.65482   0.756541   5.24535   0.225677  -0.352421  -0.35762   
H -0.836282 -2.32353    5.88373   0.0773151 -0.533798   0.234395  
H -0.452455 -2.49572    3.48321   0.442149  -0.396451  -0.471258  
H -2.67434  -0.423456  -1.14521   0.597258   0.338837  -0.313374  
H -2.35445  -0.274749  -3.48056   0.857382  -0.175349   0.0537964 
36
Energy=-233.155195091 Properties=species:S:1:pos:R:3:forces:R:3
C  0.509571   2.14582   -5.29277  -0.741292   0.0546143    1.52694  
N  0.933561   0.836504  -4.83139   0.7392     1.19267     -2.86187  
C  0.960252  -0.212794  -5.80941  -0.174294  -0.490626     0.0601415
C  0.89827    0.537452  -3.51      0.277535  -0.643451     2.69137  
C  2.04696    0.761314  -2.69787  -0.282719  -0.12033     -1.62609  
C  2.07847    0.504512  -1.37354  -0.0540867 -0.423173     0.993834 
C  0.967809  -0.0706809 -0.736518 -0.0137962 -0.0639615    0.115362 
C  0.922966  -0.343105   0.681069 -1.0034    -0.414088    -0.151527 
C  1.79664    0.0366274  1.61092   0.61213   -0.232968     0.397422 
C  1.73396   -0.299399   3.0254   -0.466709  -0.128984    -0.654969 
C  0.82137   -1.24022    3.54067   0.662923   0.388573     0.59134  
C  0.808336  -1.53893    4.88631   0.122286  -7.62714e-07 -0.125853 
C  1.67769   -0.851826   5.74855  -0.529431  -0.468212     0.204003 
N  1.51022   -1.0844     7.17817   1.1793     0.403496     0.184683 
O  0.717158  -1.92276    7.55403  -0.0221804  0.182788    -0.285679 
O  2.22664   -0.432029   7.93868  -0.57788   -0.365004    -0.673735 
C  2.62844    0.0341684  5.24221  -0.761971  -0.000552147 -0.235078 
C  2.62994    0.316362   3.87868   0.791655   0.378192     0.959935 
C -0.150895  -0.395141  -1.51089   0.579646   0.566462    -0.546347 
C -0.194243  -0.060827  -2.86225  -0.466815   0.420565    -0.0302625
H -0.471579   2.37608   -4.82693  -0.014133   0.0346452   -0.34055  
H  0.415742   2.29521   -6.35873   0.267931  -0.428998    -0.0517281
H  1.18679    2.86073   -4.85779   0.462949   0.645078    -0.102624 
H  0.111977  -0.834956  -5.613    -1.07962   -0.732248    -0.490944 
H  0.952858   0.149093  -6.85789   0.106217  -0.134755     0.885762 
H  1.79571   -0.889028  -5.62255   0.5032     0.242577    -0.237717 
H  2.97718    1.03911   -3.16244  -0.0447218  0.419095    -0.314137 
H  3.00911    0.678974  -0.844324 -0.248025  -0.00893128   0.111871 
H  0.0134527 -0.869948   1.00355   0.375957   0.211971    -0.178228 
H  2.69968    0.547383   1.30313  -0.069158   0.174548     0.0962944
H  0.149361  -1.72697    2.88563  -0.429641  -0.406884    -0.40871  
H  0.158503  -2.32622    5.26608   0.0967073  0.418925     0.038827 
H  3.26282    0.533491   5.94195   0.333801   0.190298     0.129832 
H  3.34595    1.05105    3.48743  -0.333112  -0.427279     0.196444 
H -0.980808  -0.87139   -1.03271  -0.363613  -0.0800711    0.0431639
H -1.15635   -0.126085  -3.38919   0.565157  -0.353981     0.0888358
36
Energy=-232.210117715 Properties=species:S:1:pos:R:3:forces:R:3
C  4.93474    4.20342  -1.33078     -0.850311   -0.455897   -1.2096   
N  3.56763    4.2488   -0.840148     1.52782     1.39555    -0.356555 
C  3.19077    5.34534   0.00708077   0.329832    0.132226   -0.0833028
C  2.87571    3.08727  -0.745945    -1.83231    -2.60952     0.178393 
C  2.02878    2.67379  -1.81408      0.72823     1.50324     0.75134  
C  1.32496    1.52264  -1.79737     -1.09094    -1.93431     0.345237 
C  1.35037    0.692751 -0.665628     0.839455   -1.20621     2.87763  
C  0.936934  -0.710007 -0.270946    -1.99702     0.666893   -3.81528  
C  0.372905  -1.26615   0.798961     0.709016    0.522003    1.21232  
C -0.32607   -2.5394    0.950115     0.729888   -0.262618   -0.682046 
C -0.0347767 -3.51231   1.92585     -0.725106    0.302965   -0.614447 
C -0.699374  -4.71997   1.93091     -0.213379    0.050493   -0.0473492
C -1.63105   -4.99293   0.916591    -0.165585   -0.192658    0.376473 
N -2.21651   -6.32804   0.871672     0.757036   -0.44582     0.313184 
O -3.21138   -6.54078   0.209839     0.181588    0.434597    0.0885828
O -1.60627   -7.20242   1.48835     -0.547666    0.759757   -0.384624 
C -1.97405   -4.01447  -0.0162839    0.620385   -0.173558    0.35084  
C -1.29631   -2.79824   0.000548998 -0.928204   -0.516487   -0.801846 
C  2.09439    1.10308   0.44545      0.772263    1.69817    -0.649357 
C  2.86991    2.2585    0.38728      0.641762   -0.125349    0.152719 
H  5.01067    3.38636  -2.07866     -0.0814659   0.192842    0.523071 
H  5.75246    4.09378  -0.633119     0.020857    0.00289329  0.586144 
H  5.03502    5.10586  -1.90911      0.552546    0.60774    -0.130738 
H  2.14071    5.48742  -0.142616    -0.913405   -0.103409    0.375844 
H  3.42687    5.23648   1.08539      0.00716674  0.0776784  -0.391864 
H  3.61315    6.26193  -0.407233     0.476189   -0.0310428   0.267152 
H  1.83847    3.34927  -2.63004      0.402286    0.134308   -0.204511 
H  0.683071   1.30742  -2.64487      0.0666058  -0.279836    0.0931528
H  0.81359   -1.20712  -1.2438      -0.062339   -0.698949    0.364019 
H  0.496413  -0.789917  1.76282     -0.0491512   0.36023     0.175442 
H  0.69265   -3.3073    2.66505      0.546479    0.171144    0.5557   
H -0.530155  -5.43463   2.73525      0.0367239   0.0634926  -0.434715 
H -2.68556   -4.2754   -0.769318    -0.305859    0.0686248  -0.277377 
H -1.53155   -2.04657  -0.764423     0.124574   -0.374704    0.452519 
H  2.08004    0.490933  1.32254      0.271053    0.0435762   0.235613 
H  3.60636    2.43777   1.18295     -0.579011    0.221945   -0.191764 
36
Energy=-233.106571551 Properties=species:S:1:pos:R:3:forces:R:3
C -2.25862    4.07855   2.07748    -0.850886  -0.705457   1.56717  
N -2.53208    2.68928   1.74864    -1.255      2.13606   -0.653633 
C -3.76352    2.08683   2.17166    -0.0358657 -0.18884    0.176809 
C -1.48536    1.91109   1.38047     1.9486    -1.84054   -1.25055  
C -1.11115    1.82245   0.00887126 -1.28672    0.46569    0.821974 
C -0.0704469  1.08294  -0.428019    0.788198  -0.856089  -0.250229 
C  0.667678   0.297353  0.470995   -0.0250329 -0.267853   0.189066 
C  1.79241   -0.530658  0.100229    0.37396   -0.0594346  0.71409  
C  2.28986   -0.687447 -1.12455    -0.181175  -0.474219  -0.620648 
C  3.40849   -1.53909  -1.50072    -0.255682  -0.0171188  0.666426 
C  3.75117   -2.69503  -0.772823    0.443642   0.303659  -0.779467 
C  4.82158   -3.47349  -1.158      -0.0259107  0.062838  -0.0915721
C  5.60316   -3.06961  -2.25225     0.169908  -0.484019   0.465948 
N  6.8192    -3.82918  -2.51742    -0.165038   0.087634  -1.25043  
O  7.24484   -4.57925  -1.66344    -0.246093   0.282993   0.0437999
O  7.33199   -3.69909  -3.62977    -0.407664   0.126032   0.891864 
C  5.23645   -1.96351  -3.01863    -0.0234218 -0.0614238  0.769381 
C  4.14713   -1.19483  -2.61693     0.662094   0.0524818 -1.05693  
C  0.279412   0.278921  1.81463    -0.479175   0.854205  -0.407746 
C -0.752666   1.10026   2.26184     0.262421   0.409618   0.404861 
H -2.9161     4.30588   2.94277     0.165786   0.233042  -0.383186 
H -2.41942    4.83964   1.32762    -0.0510273 -0.123471  -0.561015 
H -1.26085    4.13175   2.47817     0.621249   0.262834  -0.105656 
H -3.55913    1.61008   3.10769    -0.385922  -0.278115   1.32407  
H -4.60459    2.80372   2.26661     0.692386  -0.425576  -0.235105 
H -4.02356    1.2434    1.53041    -0.193907   0.314653  -0.49488  
H -1.74283    2.26555  -0.741417   -0.0968608  0.506979   0.0964633
H  0.119052   1.05356  -1.49564     0.196545  -0.0275141  0.190329 
H  2.32909   -0.987602  0.943999   -0.294063   0.13714   -0.340327 
H  1.76402   -0.249764 -1.96301     0.17191    0.209159  -0.0264267
H  3.17429   -2.9706    0.0691191  -0.465172  -0.233268   0.548658 
H  5.03144   -4.40959  -0.642228    0.163638   0.378442  -0.105666 
H  5.86797   -1.697    -3.83811     0.0987147  0.167717  -0.356351 
H  3.88836   -0.295941 -3.19188     0.0998353 -0.491732   0.279995 
H  0.816215  -0.351898  2.49149     0.12621   -0.0968558  0.331908 
H -0.889945   1.22949   3.34445    -0.260485  -0.359647  -0.512998 
36
Energy=-233.085080293 Properties=species:S:1:pos:R:3:forces:R:3
C  6.54995   -0.495841   1.94636   -0.0281638 -0.906628   1.72823  
N  5.36901    0.0677684  2.57943    1.87839    0.498196   0.258313 
C  5.36538    0.319385   3.99288    0.357278   0.0331297 -0.111155 
C  4.18749   -0.0501344  1.92607   -2.61941    0.172129  -1.43859  
C  3.77733    0.958649   1.00776    1.08731   -0.136894   1.15898  
C  2.62439    0.899035   0.309217  -1.10114   -0.0608156 -0.354174 
C  1.72596   -0.159904   0.513385  -0.321045  -0.0575891  0.216743 
C  0.466625  -0.309069  -0.179422  -0.141566  -0.868904  -0.0764999
C -0.0386106  0.520702  -1.08955   -0.287936   1.74875   -0.984907 
C -1.26493    0.434016  -1.88032    0.382054  -0.46656    0.847224 
C -1.84931    1.46213   -2.64514    0.034786  -0.904838   0.19088  
C -3.0507     1.25904   -3.28977    0.0885524 -0.190011  -0.0596366
C -3.71529    0.03276   -3.12877   -0.201397   0.128707  -0.389662 
N -5.04725   -0.105718  -3.70673    0.035194   0.977452  -0.17368  
O -5.69555   -1.11362   -3.51467    0.438417  -0.0155959  0.0609095
O -5.47041    0.871108  -4.32639    0.322911  -0.799056   0.374028 
C -3.11704   -1.0138    -2.42727    0.0886159  0.679536   0.287725 
C -1.89942   -0.790432  -1.78981   -1.24057   -1.22688   -0.368948 
C  2.04184   -1.12647    1.4738     0.904139   0.498801  -0.157551 
C  3.26631   -1.08854    2.1364     0.269649  -0.538046  -0.191715 
H  7.14326   -0.931602   2.77748    0.0777194  0.249144  -0.399859 
H  7.20114    0.1494     1.3745    -0.203787   0.522232  -0.150622 
H  6.23752   -1.34677    1.36565   -0.0120573 -0.271354  -0.658408 
H  4.50133    0.918346   4.19259   -0.84548    0.0225228  0.318439 
H  5.38432   -0.579253   4.64282    0.0698058  0.29761   -0.239003 
H  6.18352    1.00241    4.22594    0.421506  -0.349727   0.147034 
H  4.34204    1.87223    0.938674   0.510098  -0.0900246 -0.0963365
H  2.38294    1.73037   -0.344365  -0.0889225 -0.260526  -0.0351204
H -0.0578692 -1.25627    0.0116052  0.317091   0.465592   0.172986 
H  0.46473    1.45993   -1.2782     0.289521   0.0947123  0.0915312
H -1.35468    2.39241   -2.73184    0.399789   0.701293  -0.0678043
H -3.45658    2.02762   -3.94619   -0.0661959 -0.239256   0.368356 
H -3.66735   -1.92447   -2.33122   -0.0669488 -0.412191   0.0369933
H -1.45239   -1.59897   -1.19655   -0.371053   0.420795  -0.518816 
H  1.33777   -1.91031    1.65854   -0.0982827 -0.339165   0.111421 
H  3.57807   -1.96897    2.71537   -0.278869   0.623453   0.102702 
36
Energy=-232.522032611 Properties=species:S:1:pos:R:3:forces:R:3
C -2.55334  -1.25728   -4.22576   0.855204   -1.37927    -0.898517 
N -1.90024  -2.06065   -3.2036   -0.904618    0.361228   -0.72086  
C -2.45062  -3.31746   -2.77722  -0.76253    -0.00717087 -0.349088 
C -1.10209  -1.40063   -2.32947   2.34918     1.36756     2.00058  
C  0.296607 -1.29828   -2.57916  -1.48904    -0.957064   -0.517647 
C  1.14792  -0.641996  -1.76347   0.96814     0.681       1.52556  
C  0.685364 -0.0713746 -0.567384 -1.06836    -0.505227    0.831544 
C  1.38729   0.622353   0.513157  1.40498     1.01136    -0.727186 
C  2.55652   0.244586   1.02532   0.294424   -0.417259   -0.90293  
C  3.43988   1.02699    1.88494  -0.125402    0.350804    0.423928 
C  4.60617   1.71726    1.50186  -0.773636   -0.265418    0.613585 
C  5.32695   2.4417     2.42696  -0.151461    0.00619631  0.154673 
C  4.91703   2.43736    3.76984   0.541676    0.207982   -0.358697 
N  5.80265   3.07899    4.73416  -0.898785    0.301419    0.853588 
O  6.84325   3.56965    4.34755  -0.245568   -0.295244   -0.119491 
O  5.41868   3.12476    5.90365   0.27506    -0.213038   -0.988425 
C  3.72994   1.81108    4.14917   0.646625   -0.234832   -0.371806 
C  3.01241   1.09093    3.19765  -0.0957966   0.396847    1.28019  
C -0.663858 -0.226482  -0.232754 -0.157651   -0.3287     -1.36695  
C -1.54317  -0.846165  -1.1174   -0.447998    0.512592   -0.243238 
H -1.82908  -1.15414   -5.06093  -0.169355    0.291678    0.227276 
H -2.9491   -0.276509  -4.00471  -0.0171467   0.121547    0.661302 
H -3.31868  -1.9073    -4.61387  -0.667935    0.101069   -0.282812 
H -1.90805  -4.05243   -3.3346    0.666679   -1.06713     0.0342112
H -2.41783  -3.53911   -1.69088   0.00700105  0.43403    -0.662503 
H -3.4603   -3.41677   -3.17831  -0.397293    0.0643214   0.504305 
H  0.731904 -1.85906   -3.38808  -0.224138    0.115738   -0.440128 
H  2.20155  -0.644033  -2.02125  -0.0373848   0.260976    0.196416 
H  1.02762   1.63896    0.727441  0.0143552  -0.478959    0.0228583
H  2.91501  -0.757289   0.828305  0.113748   -0.0838723  -0.294248 
H  4.9227    1.68585    0.493678  0.179579   -0.011742   -0.775577 
H  6.17981   3.04021    2.10956  -0.128856   -0.330741    0.246629 
H  3.46617   1.83425    5.18419  -0.239908   -0.00273817  0.336441 
H  2.10429   0.556905   3.50695   0.454764    0.338519   -0.197123 
H -1.00696   0.172559   0.698524 -0.249211    0.116344    0.224164 
H -2.62287  -0.760275  -0.931798  0.480655   -0.462798    0.0799666
36
Energy=-232.715770753 Properties=species:S:1:pos:R:3:forces:R:3
C -4.47673    0.260846   1.03113    1.13715   -0.452068  -1.05247   
N -3.36369    1.07879    1.47735   -1.90864    0.503719   1.18179   
C -3.64212    2.34321    2.09788   -0.219032   0.271502  -0.491647  
C -2.12164    0.866788   0.978203   2.82209   -0.752006  -0.735704  
C -1.22443   -0.0125988  1.64965   -1.37574    0.823509   0.36484   
C  0.0189451 -0.284889   1.20168    1.13645    0.0609508 -0.379515  
C  0.515808   0.356329   0.0561794  0.160089   0.339363  -0.0162154 
C  1.83224    0.135366  -0.497133   0.015858   0.0875463 -0.816597  
C  2.76483   -0.685188  -0.018502   0.751337  -1.17784    1.26341   
C  4.08497   -1.02532   -0.546597  -0.545357   0.664396  -0.219963  
C  4.97157   -2.00695   -0.0630637 -0.419914   0.700754  -0.661002  
C  6.21175   -2.17605   -0.640575   0.167682   0.141625  -0.371921  
C  6.60498   -1.31928   -1.68109   -0.144046  -0.132513   0.344198  
N  7.97871   -1.41167   -2.1617     0.527425  -0.992725  -0.87181   
O  8.84673   -0.774274  -1.60194   -0.649962  -0.0229254 -0.0539358 
O  8.19529   -2.19397   -3.08816   -0.440306   0.831048   0.854755  
C  5.71288   -0.386878  -2.21031    0.25575   -0.241342   0.762417  
C  4.46193   -0.237076  -1.6174     0.959197   0.424495  -1.23216   
C -0.294786   1.29901   -0.584697  -0.634405  -0.541972   0.634801  
C -1.60005    1.51797   -0.150962  -0.391838  -0.259096  -0.497311  
H -4.36957    0.0893078 -0.0605541 -0.238826   0.176466   0.141462  
H -5.47601    0.628682   1.21426    0.1662     0.327799   0.316315  
H -4.33348   -0.711566   1.47024   -0.366793  -0.643212   0.392818  
H -4.66699    2.53665    1.85816   -0.920829   0.332004   0.452486  
H -3.4785     2.37306    3.19454    0.068058  -0.0977464 -0.535806  
H -3.12445    3.15886    1.591      0.547193   0.081993   0.280348  
H -1.48809   -0.397995   2.61932   -0.46604   -0.240221  -0.00103033
H  0.640556  -0.944269   1.79784    0.0229216  0.0261845 -0.281663  
H  2.01933    0.633613  -1.45917   -0.297146  -0.116886   0.489326  
H  2.59461   -1.17315    0.932286  -0.282114  -0.0987337  0.109819  
H  4.6762    -2.62423    0.742735  -0.244185  -0.483226   0.595787  
H  6.85961   -2.98995   -0.317784  -0.0699173  0.403994   0.00717945
H  6.06399    0.242981  -2.9986    -0.0808391  0.271747  -0.333756  
H  3.77828    0.530907  -2.00256    0.601542  -0.497611   0.138084  
H  0.0998217  1.81763   -1.43296   -0.0265186  0.193438  -0.317675  
H -2.27896    2.09245   -0.79643    0.383507   0.0875915  0.540345  
36
Energy=-232.68190393 Properties=species:S:1:pos:R:3:forces:R:3
C  6.3019     1.54938   -2.29878   -1.28252    -0.978091   -0.492342  
N  5.89586    1.00356   -1.01651    2.66676     1.878      -0.37711   
C  6.93417    0.476788  -0.178259  -0.0163717  -0.435933    0.23402   
C  4.60486    0.646978  -0.809283  -2.72955    -0.482311    0.687745  
C  3.68412    1.58825   -0.265765   1.72315    -0.199405   -0.138517  
C  2.38169    1.30942   -0.0495872 -1.30197    -0.627783    0.435903  
C  1.88157    0.0219377 -0.299533   0.388247   -0.774634    0.286526  
C  0.530339  -0.453806  -0.0738383 -0.833551    0.214055   -0.57213   
C -0.367436   0.137809   0.711091  -0.0354753   1.1873      0.261726  
C -1.78845   -0.170521   0.852417  -0.0143197  -0.458686   -0.141801  
C -2.88068    0.691065   0.632939   0.548502   -0.909135    0.191818  
C -4.17254    0.24185    0.804576  -0.120416   -0.326549    0.165528  
C -4.38678   -1.06999    1.25683    0.00198947  0.417347    0.00697768
N -5.75249   -1.45832    1.58914   -0.707328   -0.757302   -0.893999  
O -6.33745   -0.861846   2.46953    0.5444     -0.00316188 -0.244172  
O -6.2656    -2.34791    0.909014   0.747793    0.673547    0.684966  
C -3.31738   -1.95109    1.41598   -0.313626    0.758805    0.169167  
C -2.02048   -1.47954    1.23014   -0.633759   -1.15139     0.170602  
C  2.7688    -0.962916  -0.745981   0.626442    1.00854    -0.253449  
C  4.09402   -0.642003  -1.0299     0.109007   -0.0566853  -0.693894  
H  6.05761    0.80065   -3.08134    0.331538    0.0865915  -0.099195  
H  7.3387     1.82936   -2.41739    0.0453628  -0.0103126   0.517272  
H  5.64844    2.37878   -2.50854   -0.079476    0.709802   -0.172891  
H  6.88254   -0.588773  -0.262778   0.676572   -1.22701    -0.136931  
H  7.94849    0.846497  -0.432836  -0.87167    -0.120263    0.141724  
H  6.69812    0.640556   0.874191   0.150647    0.571025    0.137308  
H  4.04783    2.53194    0.102278   0.270077    0.266142   -0.363602  
H  1.76419    2.08162    0.39649   -0.163737   -0.188102   -0.179796  
H  0.194282  -1.2722    -0.726578   0.224416    0.265535    0.348026  
H -0.0450004  0.938013   1.36438    0.120607    0.286978   -0.112528  
H -2.70496    1.68672    0.324095   0.154787    0.725668   -0.283234  
H -5.01411    0.886259   0.553893   0.223229   -0.175267    0.30797   
H -3.53515   -2.93668    1.76608    0.101742   -0.414299    0.0496118 
H -1.17625   -2.15981    1.40346   -0.465861    0.372375   -0.135731  
H  2.39596   -1.95415   -0.896565   0.0119269  -0.328857   -0.138981  
H  4.70481   -1.37072   -1.58078   -0.0975708   0.203467    0.633411  
36
Energy=-232.804530736 Properties=species:S:1:pos:R:3:forces:R:3
C  5.98586  -1.47133   -2.58979   -0.266934  -0.767658    1.45985   
N  4.68405  -2.10463   -2.71912    1.96155   -0.288969   -0.652886  
C  4.45564  -2.92656   -3.87365    0.1699     0.0311826  -0.0319479 
C  3.62838  -1.53475   -2.0886    -2.56468    1.11952     1.52119   
C  3.24666  -1.98266   -0.791358   0.96061   -0.735735   -1.40672   
C  2.21922  -1.45036   -0.0972257 -0.923018   0.513307    0.347435  
C  1.42161  -0.447073  -0.669456   0.763122   0.114829    0.56663   
C  0.421312  0.256948   0.111813  -1.52781    0.0816684  -0.875261  
C  0.408204  0.712791   1.36248    1.21715    0.0330467   0.836295  
C -0.656562  1.41134    2.07988   -0.165497  -0.17918    -0.585104  
C -0.525068  2.46292    3.00743   -0.427411  -0.719194   -0.610886  
C -1.63794   3.00519    3.61375   -0.342952  -0.00654498 -0.19179   
C -2.90178   2.45864    3.33927    0.433869   0.49226     0.0541272 
N -4.02315   2.97277    4.11678   -0.998952  -0.752744    0.335647  
O -4.39512   4.11763    3.96193    0.545844  -0.280395   -0.0500851 
O -4.56628   2.1756     4.88278    0.69507    0.617694   -0.806381  
C -3.05145   1.4612     2.37594    0.417511   0.114109    0.813182  
C -1.91517   0.932263   1.76936   -1.45141   -0.0301892  -0.0694391 
C  1.69995  -0.0394723 -1.9782     0.451932  -0.528799    0.448598  
C  2.80526  -0.548741  -2.65549    0.317222   0.454719    0.00499177
H  6.09853  -1.12204   -1.54194   -0.225149   0.0367011  -0.491056  
H  6.25866  -0.655952  -3.24412   -0.286248   0.218311   -0.502304  
H  6.68126  -2.2886    -2.67577    0.6956    -0.176267   -0.358303  
H  3.45193  -3.28989   -3.79759   -0.846055   0.0683778  -0.268457  
H  4.62641  -2.43407   -4.85275   -0.0141829 -0.206422    0.364783  
H  5.0441   -3.83979   -3.77401    0.549132   0.092106   -0.286025  
H  3.71247  -2.85959   -0.376279   0.525483   0.0207118  -0.0107705 
H  1.98483  -1.87843    0.871489  -0.108669   0.323502   -0.0266072 
H -0.46603   0.426427  -0.514824   0.120859   0.330046    0.277263  
H  1.27287   0.542772   1.99059    0.378923   0.0471494  -0.0913755 
H  0.435535  2.84394    3.23029    0.7374     0.291847    0.133811  
H -1.5384    3.87164    4.26621   -0.0809181 -0.390827   -0.0394008 
H -4.03433   1.07743    2.20846   -0.288236  -0.212842   -0.23685   
H -2.02908   0.113012   1.04729    0.0293233  0.496638    0.410631  
H  1.06632   0.695264  -2.42866   -0.086111   0.31901    -0.206974  
H  3.12486  -0.0566899 -3.58464   -0.366264  -0.540976    0.224187  
36
Energy=-232.735541383 Properties=species:S:1:pos:R:3:forces:R:3
C  1.07293   1.43025    5.4817    0.412417     0.499426  -1.62942   
N  0.647916  0.182895   4.87274  -0.391305     0.9326     2.82084   
C  0.487132 -0.934583   5.75801   0.0400948   -0.45765   -0.0789114 
C  0.824878 -0.0174288  3.54409  -0.00361639  -0.509495  -2.83685   
C -0.21698   0.309352   2.62926   0.0681514   -0.437199   1.82905   
C -0.10481   0.153843   1.29358   0.290748    -0.292894  -1.09019   
C  1.05424  -0.413051   0.740925 -0.000762721  1.25316    0.163856  
C  1.29039  -0.402019  -0.695477  0.423057    -1.81474   -0.522292  
C  1.22561   0.532165  -1.64164  -0.911303     1.5067     0.0720716 
C  1.41564   0.440061  -3.08771  -0.00349717  -0.749244   0.567488  
C  0.868986  1.30367   -4.05664   0.670818    -0.617175   0.263978  
C  1.06305   1.06167   -5.39974   0.219058    -0.0458116  0.0983551 
C  1.76461  -0.0889733 -5.79367  -0.352197     0.535423  -0.397841  
N  1.80036  -0.382766  -7.22138   0.930979    -0.82719    0.126473  
O  1.43965   0.464504  -8.01201  -0.11665     -0.0552778  0.353619  
O  2.24091  -1.484     -7.55368  -0.418881     0.815407   0.398663  
C  2.36448  -0.916194  -4.84438  -0.704568     0.241808   0.0288261 
C  2.16271  -0.649869  -3.49264   0.778636    -0.994026  -1.03244   
C  2.06774  -0.836129   1.6071   -0.693717     0.396086   0.230364  
C  1.96647  -0.605846   2.97696   0.365076     0.370029   0.109234  
H  1.90011   1.85639    4.87602  -0.0360767   -0.166208   0.336257  
H  1.39296   1.40693    6.51341  -0.136244    -0.446012   0.0702741 
H  0.257179  2.11886    5.34281  -0.470916     0.702031   0.40134   
H  1.22363  -1.65862    5.47771   0.945167    -0.864399   0.342279  
H  0.574114 -0.675566   6.83303  -0.140659    -0.0513686 -0.884149  
H -0.447352 -1.45503    5.54338  -0.491198     0.233815   0.311097  
H -1.18571   0.586073   3.00778   0.0230921    0.381137   0.349694  
H -0.963755  0.402065   0.679423  0.304818     0.0342909 -0.186008  
H  1.59426  -1.41814   -0.98518   0.0234827    0.256505  -0.249336  
H  0.918303  1.53321   -1.3686   -0.143575     0.167208   0.391615  
H  0.314654  2.14912   -3.74757  -0.414585     0.648299   0.262593  
H  0.709417  1.77654   -6.14153  -0.0433294   -0.414894   0.141625  
H  2.88325  -1.78082   -5.19749   0.282728    -0.300939  -0.00733549
H  2.59378  -1.3293    -2.74559  -0.139032     0.442671  -0.518025  
H  2.93273  -1.30585    1.18832   0.3897      -0.0548869 -0.038235  
H  2.86005  -0.746251   3.60097  -0.55591     -0.317181  -0.198555  
36
Energy=-232.23452755 Properties=species:S:1:pos:R:3:forces:R:3
C -0.551938  -5.41715   1.19853    1.224      0.174706  -1.13683    
N -0.960383  -4.40325   0.242652  -1.63474   -1.23454    0.544096   
C -1.63259   -4.77509  -0.970903   0.464806  -0.593343  -0.0262408  
C -0.396665  -3.172     0.297592   0.940378   2.93093    0.364581   
C -0.989798  -2.15174   1.09536   -0.336879  -1.49929   -0.829495   
C -0.474632  -0.910038  1.21186    1.06214    1.98459   -0.0934841  
C  0.665193  -0.543999  0.479041   1.77849   -0.192434  -1.94928    
C  1.61909    0.614068  0.360868  -2.25975    1.28122    2.87786    
C  1.81269    1.50094  -0.612838   0.0985748 -0.240494  -1.61332    
C  2.42911    2.82562  -0.587969   0.510299  -0.806023   0.640845   
C  3.09837    3.45022  -1.65821   -0.459032   0.132737   0.80866    
C  3.7075     4.67451  -1.48436   -0.250887   0.0441484  0.0865129  
C  3.70275    5.26692  -0.21141    0.307945   0.203768  -0.639963   
N  4.49806    6.47757  -0.0447849 -0.536756   0.304269   1.08798    
O  4.93001    7.04511  -1.02681   -0.0755402 -0.373402   0.0539749  
O  4.65733    6.88662   1.10609   -0.124929  -0.483601  -0.877248   
C  2.98974    4.68966   0.839151   0.466993  -0.335651  -0.475503   
C  2.37484    3.45624   0.640613   0.164562   1.10988    1.09765    
C  1.22918   -1.48364  -0.390114  -1.11329   -1.35509    0.368007   
C  0.727579  -2.78168  -0.447278   0.437883  -0.580749   0.194136   
H  0.27      -5.99241   0.722968  -0.141716  -0.307172   0.203428   
H -1.29855   -6.12077   1.5375    -0.481123   0.196188  -0.105071   
H -0.0832216 -4.91707   2.02868   -0.132228   0.213061   0.487221   
H -1.89718   -5.80022  -0.814949  -0.789288  -0.648452  -0.000580184
H -2.52475   -4.17025  -1.23274    0.632122  -0.161777   0.312378   
H -0.930087  -4.83792  -1.80321    0.0372983  0.50191   -0.485078   
H -1.95392   -2.32297   1.54195    0.0121453 -0.382949   0.280031   
H -1.01424   -0.191167  1.81902    0.284274   0.114157   0.00367845 
H  1.89008    0.898771  1.38765    0.356532   0.139683  -0.282086   
H  1.55819    1.22711  -1.62838   -0.37967   -0.262475  -0.151783   
H  3.12289    2.97826  -2.60386    0.0115111 -0.380035  -0.716344   
H  4.15139    5.19081  -2.3345     0.0956813 -0.179527   0.392914   
H  3.02223    5.17924   1.78818   -0.127783   0.116789   0.372608   
H  1.85534    2.97837   1.48161    0.234865   0.376663  -0.505036   
H  2.07267   -1.19088  -0.979219   0.256934  -0.176517  -0.189937   
H  1.31725   -3.55063  -0.965523  -0.533824   0.368823  -0.0992824  
36
Energy=-233.798579225 Properties=species:S:1:pos:R:3:forces:R:3
C  0.996955  -2.76917   4.9988    0.33605    1.20834    0.378167 
N  0.561429  -3.14084   3.68634   0.201794   0.108846   0.0520333
C  0.651796  -4.54689   3.56994  -0.347859  -1.38698   -1.02786  
C  0.785199  -2.33857   2.59262   0.217925  -0.283049  -0.566098 
C  0.419214  -0.987894  2.5816   -0.36359    0.19158    0.757173 
C  0.594639  -0.173687  1.50599  -0.157677   0.332727  -0.527744 
C  1.19725   -0.639696  0.327212 -0.448374   0.266438   0.256488 
C  1.39436    0.189384 -0.82873   0.369286  -0.151443   0.125352 
C  0.996446   1.45681  -1.02414  -0.0707271  0.0891702  0.159953 
C  1.27757    2.2502   -2.19295  -0.153175   0.471177   0.474152 
C  2.1093     1.82261  -3.2248    0.165651   0.438261  -0.241217 
C  2.33447    2.62165  -4.32073   0.0625242 -0.128507  -0.183118 
C  1.72275    3.86195  -4.42937  -0.18426   -0.241095   0.348853 
N  1.93324    4.64176  -5.60003   0.248112  -0.327633  -0.456355 
O  2.58318    4.1654   -6.5233   -0.202685   0.0351296  0.515863 
O  1.43891    5.74525  -5.63151  -0.225052   0.578375  -0.0144067
C  0.911086   4.3343   -3.3862    0.729476  -0.586155  -0.234057 
C  0.744246   3.55383  -2.26161  -0.470941   0.198697  -0.269182 
C  1.5429    -1.98653   0.315034  0.285267  -0.955488   0.0471089
C  1.31107   -2.846     1.38945   0.158619   1.21389   -0.377839 
H  1.56742   -3.57841   5.44329  -0.0772653 -0.176595   0.198552 
H  0.155377  -2.51313   5.64803   0.0736649  0.0230929  0.0278879
H  1.70285   -1.9256    4.94729  -0.381861   0.0894992  0.0695   
H  0.444966  -4.85391   2.52916  -0.0591147 -0.0424046  0.51715  
H  1.63825   -4.9571    3.85425  -0.18084    0.0919362 -0.100644 
H -0.116117  -5.00688   4.20656   0.180592   0.0174308 -0.0196119
H -0.0896717 -0.525397  3.41686   0.146778  -0.357375   0.312753 
H  0.193242   0.834135  1.56583   0.267603  -0.151491  -0.0593921
H  1.99104   -0.281157 -1.58388   0.11756   -0.23387   -0.389587 
H  0.408185   1.94224  -0.25934  -0.0608609  0.0823512 -0.020299 
H  2.65026    0.911606 -3.13213   0.0975313 -0.538935  -0.069922 
H  2.9702     2.31795  -5.13502   0.135337  -0.1662    -0.0130003
H  0.51482    5.30801  -3.53596  -0.430654   0.548712   0.284121 
H  0.130331   3.93721  -1.44547   0.201382  -0.199796  -0.224389 
H  2.03754   -2.41286  -0.564617 -0.270518   0.21647    0.250742 
H  1.61821   -3.86293   1.28227   0.0903028 -0.2751     0.0188714
36
Energy=-232.669804268 Properties=species:S:1:pos:R:3:forces:R:3
C  5.33506    1.37066   -4.01698    -1.1714      0.0821694 -1.12947   
N  4.84798    1.86925   -2.76554     0.165434   -0.216384  -0.0452036 
C  5.93512    2.42587   -2.05309     1.062       0.846916   0.934295  
C  3.83701    1.24136   -2.07733    -0.206507   -0.333562   0.845428  
C  2.60436    0.956077  -2.67531     0.373525    0.351849  -0.66295   
C  1.57089    0.366921  -2.01541    -1.16843    -0.615545   1.07274   
C  1.69138   -0.0301739 -0.674654    1.20425     1.23363    0.744358  
C  0.749906  -0.616256   0.273012   -2.05324    -0.307862  -0.898593  
C -0.0849802 -0.0586099  1.16457     1.03988     0.581556  -1.25691   
C -1.22756   -0.672671   1.7959     -0.164872   -0.532385   1.29257   
C -2.28604   -1.26145    1.10868     0.253438    0.288493   0.27834   
C -3.29761   -1.89631    1.78978    -0.35844    -0.335609   0.383576  
C -3.27448   -1.97943    3.17431     1.05698     0.343225  -0.456391  
N -4.30692   -2.69426    3.84211    -0.54384    -1.20238    0.653913  
O -4.28803   -3.91957    3.83601     0.245272    0.894202  -0.312066  
O -5.15476   -2.04266    4.40748    -0.0730401   0.276898   0.0771591 
C -2.24031   -1.36092    3.89406    -0.93459    -0.140552  -0.796009  
C -1.26558   -0.669869   3.20556     0.168863   -0.236062   0.0928952 
C  2.90219    0.27007   -0.0603639   1.12272     0.457433   0.0312519 
C  3.94667    0.929806  -0.70892    -0.975896   -0.730689  -0.352129  
H  4.67809    0.586342  -4.37909    -0.0526315  -0.328649  -0.028245  
H  6.36029    0.994892  -3.96206    -0.131216   -0.0370177 -0.0328017 
H  5.26561    2.1654    -4.776       0.359052   -0.0270664  0.0819971 
H  6.01144    3.50847   -2.25909    -0.00606594 -0.210885   0.0738317 
H  5.88441    2.2926    -0.956787    0.0608618   0.260899  -0.687033  
H  6.85715    1.95594   -2.42132     0.165167    0.232394   0.470686  
H  2.37884    1.25055   -3.69166     0.426248    0.038783  -0.0877113 
H  0.625126   0.272373  -2.54172     0.0859742  -0.200099   0.187625  
H  0.593146  -1.63929   -0.00360883 -0.391789   -0.777653   0.197662  
H  0.057908   0.977134   1.43555     0.130253    0.22079    0.00782883
H -2.36838   -1.14644    0.0545671   0.179551   -0.121607  -0.595964  
H -4.12759   -2.36257    1.28661    -0.0251759   0.0258765 -0.280868  
H -2.32211   -1.44154    4.9497      0.370296    0.202731   0.669842  
H -0.477567  -0.172753   3.77289    -0.201897   -0.167552  -0.269661  
H  3.07376   -0.030759   0.979006   -0.192883    0.189252  -0.379001  
H  4.83853    1.1095    -0.150113    0.182144   -0.0055366  0.175002  
36
Energy=-233.343060431 Properties=species:S:1:pos:R:3:forces:R:3
C  3.97832  -4.11412  -2.93518  -1.39925   -0.134221  -0.943095  
N  4.39036  -2.81516  -2.49404   0.196578  -0.29867    0.144901  
C  5.77712  -2.88192  -2.22731   1.47525    0.982209   0.491427  
C  3.57671  -2.0081   -1.73472   0.190842   0.335774   0.636744  
C  2.27809  -1.67991  -2.14     -0.0761701 -0.406567  -0.770296  
C  1.45807  -0.857903 -1.43113  -0.297535   0.568733   0.242618  
C  1.86052  -0.303201 -0.206313 -0.131712  -0.0400771 -0.734049  
C  1.01845   0.565725  0.567232 -0.501591   0.348597   0.456926  
C -0.212795  1.01524   0.275915 -0.550574  -0.936756  -1.01929   
C -1.15014   1.81062   1.04326   1.18465    1.18017    0.822747  
C -2.48123   1.53402   1.34493   0.317426   0.234533  -0.428723  
C -3.20044   2.36541   2.17061  -0.152069   0.206361   0.387053  
C -2.60905   3.48626   2.73481   0.75749   -0.24499   -0.431047  
N -3.35644   4.29532   3.63467  -0.337318   1.04356    0.0751595 
O -3.39518   5.50626   3.45052   0.378915  -0.667329  -0.0589439 
O -3.94331   3.73783   4.53346  -0.181694  -0.332123   0.160823  
C -1.28096   3.81028   2.41653  -1.08231   -0.245337  -0.27059   
C -0.588394  3.00681   1.53535   0.124995   0.149627   0.729128  
C  3.1579   -0.600446  0.196223  0.80073   -0.204824   0.287517  
C  4.02946  -1.39161  -0.552942 -1.21705    0.2508     0.185364  
H  3.05705  -4.39989  -2.43772  -0.182065  -0.238598   0.259448  
H  4.73854  -4.88232  -2.77008  -0.175447   0.228004  -0.0225526 
H  3.71579  -4.06782  -4.00358   0.278619  -0.216988  -0.00812138
H  6.123    -1.9316   -1.78287   0.0465246 -0.374714  -0.311275  
H  6.06203  -3.70025  -1.54075  -0.0612034  0.182883  -0.0908031 
H  6.31548  -3.01596  -3.17535  -0.047275  -0.0665403  0.15865   
H  1.87109  -2.01446  -3.08497   0.330453  -0.365305  -0.0409753 
H  0.503475 -0.591808 -1.8765    0.113055  -0.11682    0.26481   
H  1.44405   0.820268  1.51685   0.101829   0.229013   0.507321  
H -0.653953  0.74871  -0.673269  0.0334755 -0.387903  -0.294029  
H -2.98061   0.726038  0.86644  -0.147913  -0.632866  -0.0984382 
H -4.22988   2.17694   2.42398  -0.126005  -0.205343  -0.0971434 
H -0.921528  4.70463   2.86208   0.597136   0.487707   0.0555904 
H  0.43584   3.27749   1.27529  -0.346449  -0.1978     0.0572628 
H  3.53102  -0.219076  1.15307  -0.185564  -0.0198914 -0.378122  
H  5.00449  -1.56465  -0.153769  0.271228  -0.0943057  0.0740022 
36
Energy=-233.037982759 Properties=species:S:1:pos:R:3:forces:R:3
C  0.67813   -5.50566  -1.37377   -0.750316  -0.167615  -0.274992  
N  1.80179   -4.63695  -1.55886   -0.270412   0.240616   0.40845   
C  3.00271   -5.36715  -1.40441    1.43491   -0.691016  -0.0581448 
C  1.74956   -3.32452  -1.15297    0.561639   0.539279   0.435125  
C  0.718835  -2.4683   -1.55654   -0.40711   -0.547101  -0.565726  
C  0.653524  -1.15656  -1.20199    0.0637157  0.702337   0.174199  
C  1.61879   -0.577095 -0.363945  -0.903606  -0.550099  -0.327764  
C  1.50867    0.781516  0.101032   0.0892328  0.929679   0.252675  
C  0.437079   1.56338   0.309054  -0.231665  -1.72493   -0.0352067 
C  0.366781   2.91369   0.821755   0.606436   1.34943   -0.589337  
C  0.195407   3.28877   2.15189   -0.21997   -0.121673  -0.550881  
C  0.249939   4.61236   2.51979    0.153519   0.551969   0.0844179 
C  0.495502   5.59916   1.57624    0.219662  -0.985948  -0.357356  
N  0.602162   6.95228   2.00114    0.71586    0.955988   0.483853  
O  1.50188    7.2691    2.77049   -0.583844  -0.609424  -0.380634  
O -0.204762   7.73714   1.55852   -0.234154   0.0913732 -0.255744  
C  0.63279    5.25298   0.222934  -0.555431   0.109638   1.12343   
C  0.510662   3.92972  -0.145497   0.432407   0.106057  -0.0113494 
C  2.66263   -1.40979   0.0241128  0.663884  -0.338543   0.179118  
C  2.77323   -2.73949  -0.383895  -0.926791   1.07898    0.0708423 
H  0.414556  -5.9429   -2.33149   -0.343301  -0.0710866 -0.337288  
H -0.190732  -4.99299  -0.952389   0.155693  -0.0102374 -0.0982038 
H  0.952078  -6.3642   -0.740982  -0.300133   0.319449   0.199946  
H  3.40459   -5.65434  -2.39248   -0.0365519  0.0710506  0.209925  
H  3.7999    -4.83081  -0.857559  -0.405635  -0.418931  -0.443727  
H  2.76862   -6.29397  -0.863326   0.559359   0.0593001  0.00604877
H -0.0601007 -2.78952  -2.23521    0.0959499 -0.471702   0.0686255 
H -0.13617   -0.554069 -1.64221    0.117084   0.0109884  0.286033  
H  2.48137    1.18408   0.299778   0.409067   0.466431   0.355734  
H -0.547238   1.15817   0.12592   -0.216176  -0.307388  -0.111724  
H -0.0698035  2.56214   2.88185    0.135033  -0.498762   0.393811  
H  0.123593   4.93306   3.53991   -0.0504679 -0.182887   0.195765  
H  0.780005   6.07398  -0.434225   0.102567   0.190701  -0.753859  
H  0.596103   3.67105  -1.20178    0.0118292 -0.0214327  0.387665  
H  3.43989   -1.02995   0.696285  -0.292516  -0.028093  -0.299113  
H  3.61095   -3.29665  -0.0264374  0.200234  -0.0263991  0.135391  
36
Energy=-233.51374939 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7657    -0.351938  -1.66077    0.448188   0.59295    -0.691713 
N  6.07756   -0.471907  -0.410161   0.132002  -0.0441241  -0.107764 
C  6.79505   -1.36484    0.418449   0.187812  -0.738601    1.52321  
C  4.70445   -0.433519  -0.35517   -0.57577   -0.419641    0.400838 
C  3.97303    0.618435  -0.918019   0.733985   0.392732   -0.308835 
C  2.61702    0.705985  -0.853102  -1.11569    0.142199    0.462184 
C  1.84907   -0.292059  -0.233427   0.950222   0.293835    0.52777  
C  0.422675  -0.282905  -0.0208385 -0.782996   0.591164   -0.597427 
C -0.343629   0.735774   0.40101    0.827432  -0.315671    0.214027 
C -1.78339    0.735808   0.476669  -0.444015   0.458624   -0.6481   
C -2.55479   -0.391572   0.747345  -0.170637   0.17228    -0.360024 
C -3.9276    -0.31684    0.753693  -0.271958  -0.0987717   0.045661 
C -4.57149    0.887304   0.509138   0.596835   0.0720804  -0.0351764
N -5.991      0.945826   0.575378  -0.472943  -0.581749    0.0363988
O -6.63148   -0.0970057  0.511682   0.52511    0.366779    0.0171207
O -6.50028    2.03466    0.709994  -0.159211   0.496275   -0.0346463
C -3.81975    2.03019    0.194795  -0.12961   -0.984534    0.103898 
C -2.4461     1.93008    0.125797  -0.143089   0.392079    0.526492 
C  2.56438   -1.33066    0.352413   0.572653  -0.749939    0.142926 
C  3.95797   -1.39912    0.346272  -0.807017   0.4733     -0.627154 
H  7.0412     0.687369  -1.80847   -0.061175   0.399822   -0.351229 
H  6.17638   -0.700479  -2.51314    0.0395777  0.00477189  0.0376937
H  7.7246    -0.891765  -1.6202    -0.510615  -0.024601   -0.163632 
H  6.39172   -1.33798    1.44649    0.16516   -0.02868    -0.312279 
H  6.77121   -2.41466    0.0727291  0.040857   0.129118    0.0332227
H  7.84179   -1.03548    0.467878  -0.236084  -0.11485     0.075642 
H  4.45595    1.46556   -1.38672    0.395743  -0.26086    -0.0808742
H  2.15096    1.60782   -1.24026   -0.132135  -0.290076   -0.0338447
H -0.0586344 -1.15986   -0.404223  -0.337819  -0.516873    0.0969984
H  0.135702   1.62907    0.773672   0.0825045  0.199025   -0.194099 
H -2.09048   -1.34151    0.862163   0.325981  -0.421992    0.343398 
H -4.55065   -1.17009    0.96157    0.0513135 -0.209248    0.0299977
H -4.39479    2.89779   -0.0153467  0.0156509  0.731655   -0.202801 
H -1.86997    2.81708   -0.141145  -0.106139  -0.345849    0.0871126
H  2.02844   -2.15563    0.834522   0.117089   0.417798   -0.0983809
H  4.41213   -2.24127    0.820074   0.248782  -0.180427    0.143387 
36
Energy=-233.144467608 Properties=species:S:1:pos:R:3:forces:R:3
C -1.29353   -5.18239  -1.35304   0.53539     0.354324   -1.30429  
N -0.797325  -4.48163  -0.207128 -0.254366   -0.0715652  -0.331239 
C -1.61445   -4.81511   0.897321 -0.250143    0.23284     1.78902  
C -0.233298  -3.23169  -0.30433  -0.168992    0.602919    0.434117 
C  0.805044  -2.959    -1.20203   0.00300733 -0.72614    -0.243237 
C  1.40885   -1.744    -1.3013    0.639807    1.51119    -0.0126679
C  0.996029  -0.656428 -0.51606  -0.768326    0.181763    1.84321  
C  1.41845    0.742795 -0.384556  1.40967    -0.518991   -1.74803  
C  1.9073     1.49302   0.615982 -0.852418   -0.742358    0.0564441
C  2.5258     2.78639   0.469858  0.541485   -0.0343622   0.255206 
C  2.33583    3.61675  -0.631836  0.467374    0.129206    0.0122093
C  2.9864     4.82474  -0.719868 -0.0577538   0.267036   -0.0880483
C  3.83055    5.24909   0.29586  -0.136719   -0.495448    0.495824 
N  4.43988    6.53126   0.20817   0.728291    0.0945155   0.366402 
O  5.39169    6.78874   0.935854 -0.489042   -0.313597   -0.134668 
O  3.9969     7.30432  -0.609874 -0.214605    0.329269   -0.334421 
C  4.0707     4.41487   1.39882  -0.224795    0.0595866  -0.991411 
C  3.46519    3.17681   1.44643  -0.21548     0.307629    0.502654 
C -0.0178767 -0.919718  0.398406 -0.937089   -1.00402     0.818842 
C -0.601961  -2.17745   0.552588  0.55885     0.701784   -0.829239 
H -2.36446   -5.33378  -1.26325  -0.226836   -0.234803    0.023535 
H -0.796013  -6.14684  -1.4858   -0.0438075   0.0341362  -0.0323267
H -1.17345   -4.56896  -2.25959   0.295762   -0.275085    0.101337 
H -1.51184   -4.04769   1.68524  -0.0887364  -0.647842   -0.144402 
H -2.68812   -4.90432   0.649374  0.289273    0.0855547   0.0856413
H -1.27194   -5.76873   1.32142  -0.182204    0.013981   -0.0554159
H  1.23524   -3.72714  -1.83086  -0.35507    -0.245113    0.0698432
H  2.26624   -1.65972  -1.96324  -0.175305    0.208421    0.0351482
H  1.53819    1.09152  -1.39041   0.314159    0.795137   -0.54749  
H  1.80404    1.13919   1.63124   0.247518   -0.182379    0.117629 
H  1.7557     3.28312  -1.45845  -0.527661   -0.0871766  -0.284285 
H  2.85822    5.4891   -1.55751  -0.112239   -0.0365161  -0.189322 
H  4.75881    4.8021    2.10884   0.362083   -0.11663     0.649011 
H  3.67425    2.52484   2.29565  -0.138777    0.147958   -0.302022 
H -0.404814  -0.111481  1.02869   0.267247   -0.329682   -0.239649 
H -1.3773    -2.27494   1.28013  -0.239549    0.00445953  0.156088 
36
Energy=-233.63665077 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79428   0.970115  -0.883054    -0.0721059  0.531212   -0.472332   
N  6.12433   0.078164   0.0149862    0.0359656  0.495166    0.0890561  
C  6.93648  -1.05881    0.230429     0.280749  -1.30518     0.695259   
C  4.75528  -0.0458287 -0.000463863 -0.424806  -0.593366    0.000489889
C  3.9129    1.06786    0.0916408    0.473416   0.642783    0.0890273  
C  2.55554   0.979834   0.113303    -0.603104  -0.0586188   0.234359   
C  1.90167  -0.257624   0.00849834   0.296197   0.531881    0.323465   
C  0.471133 -0.38354    0.0240854   -0.403209   0.00740175 -0.470706   
C -0.453226  0.580978   0.158805     0.814297   0.23262    -0.380649   
C -1.88437   0.430025   0.0652367   -0.635909   0.168249    0.643738   
C -2.53515  -0.232616  -0.972413    -0.0663005  0.210711    0.226535   
C -3.89987  -0.397957  -0.951951    -0.480344   0.0238585  -0.0485279  
C -4.65378   0.0754702  0.111932     0.823583   0.0370024   0.419919   
N -6.05491  -0.168159   0.131854    -0.798038  -0.155948    0.753216   
O -6.56819  -0.630785   1.14393      0.612268   0.333982   -0.385903   
O -6.68121   0.120947  -0.861736    -0.0520337 -0.0420783  -0.465294   
C -4.02864   0.781381   1.15164     -0.147885  -0.467584   -0.964092   
C -2.66845   0.999778   1.08954     -0.0750325 -0.114662    0.282935   
C  2.72664  -1.37501   -0.0581197    0.493995  -0.70334    -0.0509931  
C  4.11942  -1.30162   -0.0184433   -0.930368   0.656526   -0.263988   
H  7.82589   1.08417   -0.565787     0.101139   0.271534    0.248323   
H  6.31328   1.95088   -0.928367     0.0533275 -0.224319   -0.0403762  
H  6.85929   0.535742  -1.89283     -0.228283   0.128213   -0.0996283  
H  6.52561  -1.66968    1.05401      0.167659   0.206006   -0.285295   
H  7.03897  -1.71103   -0.656314     0.0409017  0.121661    0.0869887  
H  7.93673  -0.724324   0.537354    -0.182254  -0.142262   -0.0873269  
H  4.30012   2.07023    0.217458     0.412105  -0.120448   -0.141602   
H  1.99363   1.89461    0.280184     0.0146312 -0.232643   -0.190583   
H  0.140536 -1.38738   -0.15115     -0.312951  -0.455673    0.0191674  
H -0.12605   1.59769    0.319607     0.034874   0.102077    0.237176   
H -1.99262  -0.537275  -1.83497      0.416232  -0.383673   -0.300106   
H -4.43091  -0.907479  -1.73797      0.0965294 -0.0610068  -0.226882   
H -4.68583   1.14035    1.90451     -0.0230706  0.368201    0.682825   
H -2.19315   1.56861    1.88984     -0.0675433 -0.201865   -0.302907   
H  2.28434  -2.37175   -0.163521     0.073193   0.397106    0.138044   
H  4.66324  -2.2183    -0.0810175    0.262174  -0.20353     0.00666841 
36
Energy=-232.581116447 Properties=species:S:1:pos:R:3:forces:R:3
C  6.582     2.07363    0.949418  -0.229291  -0.384945   1.30725  
N  5.8649    1.6656    -0.22092    0.633333  -0.0522283  0.190729 
C  6.15113   2.55754   -1.28033   -0.25102    1.20847   -1.2969   
C  4.63228   1.0626    -0.137348  -0.607175   0.109139  -0.502416 
C  4.41194  -0.0556368  0.674671   0.746686  -0.116665   0.140859 
C  3.21526  -0.697508   0.755864  -1.32397   -0.816491  -0.181217 
C  2.09467  -0.24773    0.0404421 -0.928677   2.31958   -0.254731 
C  0.667363 -0.607063   0.121116   0.783972  -1.93129    0.37503  
C -0.555304 -0.0618676  0.0175243  1.59128    0.674465   0.369644 
C -1.80991  -0.768515   0.0968488 -0.485185  -0.39958   -0.950192 
C -2.05903  -1.84162    0.948737   0.0206396  0.0305474 -0.490191 
C -3.26929  -2.49328    0.920161  -0.597395  -0.113506   0.0853179
C -4.27327  -2.08292    0.0552962  0.868663   0.720829  -0.275222 
N -5.53688  -2.735      0.0870448 -0.897731  -0.981112  -0.552752 
O -5.82071  -3.51902   -0.811026   0.433035   0.673753   0.373412 
O -6.26732  -2.49778    1.02151    0.0360741  0.146133   0.254807 
C -4.03545  -1.02965   -0.841457   0.183487  -0.990788   0.654699 
C -2.79591  -0.425401  -0.851139  -0.266465   0.477      0.315737 
C  2.30569   0.847361  -0.790113   0.755077   1.11852   -0.490152 
C  3.54387   1.47542   -0.928916  -0.546758  -0.827735   0.592997 
H  7.15138   2.97248    0.735501   0.288128  -0.192802   0.219176 
H  7.25424   1.28957    1.30808   -0.0176446  0.0532854  0.123005 
H  5.88604   2.36817    1.75033    0.0885361 -0.346555   0.104702 
H  6.82229   3.35424   -0.912799  -0.311914  -0.27274   -0.648686 
H  6.62436   2.09894   -2.16799   -0.228721  -0.104957   0.375057 
H  5.21271   3.03644   -1.59114    0.494156   0.245904  -0.350791 
H  5.20896  -0.517735   1.24191    0.226198   0.389047  -0.023618 
H  3.17167  -1.61038    1.34338   -0.229088   0.205389   0.070967 
H  0.747008 -1.67269    0.197241  -0.92275   -1.0186     0.355539 
H -0.641537  1.01074   -0.0757381 -0.0252413  0.182724  -0.196519 
H -1.28246  -2.22496    1.56611    0.389238   0.0165824  0.481332 
H -3.49228  -3.32425    1.56764    0.190954  -0.101818   0.174289 
H -4.8445   -0.8074    -1.49231   -0.198548   0.472585  -0.604171 
H -2.61114   0.377373  -1.56624    0.0203902 -0.2497     0.269952 
H  1.46959   1.26545   -1.36139    0.342721  -0.275042   0.230535 
H  3.60061   2.31253   -1.58922   -0.0249987  0.132597  -0.247484 
36
Energy=-232.77173999 Properties=species:S:1:pos:R:3:forces:R:3
C  1.68946    5.73837   1.08999    1.28385     0.400738   -0.159636  
N  1.09195    4.95944   0.0467073  0.20734     0.325998    0.449544  
C -0.167134   5.52982  -0.250133  -1.69619    -0.099008   -0.800706  
C  1.27652    3.59893  -0.0230992 -0.540403   -0.602776   -0.0572447 
C  2.554      3.02773  -0.0351141  0.329868    0.61715    -0.139738  
C  2.77442    1.6892   -0.13716    0.160952   -1.56995    -0.341003  
C  1.71044    0.776361 -0.204291  -2.32463    -0.276835    1.24494   
C  1.63648   -0.694866 -0.116602   1.93721    -0.181918   -1.00415   
C  0.763603  -1.68053   0.146906  -0.715093    2.11723    -0.279403  
C  0.881767  -3.10546  -0.071732   1.22014    -0.89475     0.717277  
C  0.408671  -3.82372  -1.16699   -0.0977251   0.143766    0.469032  
C  0.682176  -5.16479  -1.2972     0.044874   -0.308562   -0.0618271 
C  1.45076   -5.8251   -0.349764  -0.0473393   0.691214    0.0670991 
N  1.76104   -7.19988  -0.540923   0.0257086  -0.448083   -0.632218  
O  1.47937   -7.73076  -1.60891    0.00481488  0.470972    0.509423  
O  2.31002   -7.7791    0.368016   0.19036    -0.227712    0.372334  
C  1.90717   -5.13476   0.783912  -0.735672   -0.265618   -0.721469  
C  1.57199   -3.8061    0.938855   0.494424   -0.159445   -0.0640193 
C  0.435718   1.33174  -0.218889  -0.967838    1.22872     0.0622154 
C  0.199107   2.70619  -0.177493   0.857213   -0.862479    0.143202  
H  2.75642    5.54114   1.11351    0.238937   -0.176323    0.286301  
H  1.25885    5.54813   2.07675   -0.0856522   0.00220706  0.0292424 
H  1.60889    6.80871   0.844136  -0.186165   -0.322743    0.093042  
H -0.861844   4.74294  -0.594318   0.12662     0.737804    0.00256663
H -0.63835    6.04662   0.606069   0.183498   -0.25093    -0.232559  
H -0.0513413  6.24821  -1.07298   -0.0696793   0.0669252   0.138407  
H  3.45166    3.63162  -0.0287797 -0.223801    0.309309    0.146116  
H  3.80344    1.35343  -0.230788  -0.15614    -0.154875    0.215684  
H  2.59307   -0.954448 -0.523099   0.708458   -1.24902    -0.131894  
H -0.208492  -1.42417   0.541773  -0.326854    0.244786    0.106195  
H -0.245469  -3.3615   -1.86671   -0.122888    0.410155   -0.507598  
H  0.332429  -5.74617  -2.13333   -0.137976    0.0711303  -0.162519  
H  2.45474   -5.72621   1.47523    0.387932   -0.0177411   0.653361  
H  1.91127   -3.28216   1.83347   -0.125068   -0.0708164  -0.362004  
H -0.44219    0.677012 -0.247734   0.437586    0.279873   -0.0616368 
H -0.817667   3.0318   -0.188542  -0.280675    0.0216047   0.013645  
36
Energy=-233.443622285 Properties=species:S:1:pos:R:3:forces:R:3
C  1.89558    4.7817   -3.27582  -1.33576     0.0864792 -0.117759   
N  2.33665    4.38642  -1.97151  -0.516393    0.252401   0.139473   
C  3.56335    5.03363  -1.69572   1.36298     0.497328   0.290192   
C  2.10522    3.12345  -1.48029   0.463561   -0.518281   0.35181    
C  0.819021   2.57383  -1.43564  -0.399536    0.639663  -0.351359   
C  0.548851   1.34186  -0.925824 -0.176867   -0.766105   0.726116   
C  1.57016    0.514701 -0.433318  0.015646    0.898266   0.338601   
C  1.3845    -0.769302  0.190506 -0.768993   -0.66892   -0.439195   
C  0.356598  -1.17023   0.955725 -0.0865697   0.51286   -0.565581   
C  0.106345  -2.51649   1.40447  -0.328507   -0.100461   0.724697   
C  0.466774  -3.64912   0.67884  -0.217988    0.0301342  0.235777   
C  0.242608  -4.90731   1.18573  -0.140574   -0.47975    0.188021   
C -0.329916  -5.07352   2.43831  -0.01351     1.04991   -0.182347   
N -0.499135  -6.38428   2.9638   -0.593284   -1.20561   -0.0853703  
O -1.3287    -7.12503   2.44914   0.496309    0.700906   0.0669282  
O  0.205999  -6.71326   3.88987   0.134447    0.167568   0.284491   
C -0.738731  -3.95032   3.17411   0.308123   -0.666315  -0.872556   
C -0.570148  -2.69495   2.62885   0.196941    0.0285138  0.299878   
C  2.85001    1.05816  -0.448166  0.859096    0.397183  -0.25796    
C  3.13015    2.34426  -0.911067 -0.772706   -0.79974   -0.128942   
H  1.14264    4.08595  -3.63202   0.0128543  -0.261735  -0.192964   
H  2.70746    4.84943  -4.00491   0.0175565  -0.0644384  0.0717485  
H  1.37171    5.74767  -3.205     0.327365    0.039157  -0.104671   
H  3.52509    6.07425  -2.0644   -0.07485    -0.388007   0.258707   
H  3.84965    5.06293  -0.628302 -0.362247   -0.160378  -0.415396   
H  4.35302    4.51557  -2.25662   0.463816    0.215869   0.0796366  
H -0.0534729  3.13142  -1.74929   0.249295    0.296114  -0.258679   
H -0.493453   1.04422  -0.852216  0.233508   -0.195359  -0.0873945  
H  2.10276   -1.49932  -0.12394   0.477819   -0.346081   0.165223   
H -0.379741  -0.442105  1.26272   0.00427782  0.137562   0.12612    
H  0.83595   -3.55239  -0.313889  0.417702    0.120648  -0.424118   
H  0.512154  -5.80146   0.649727  0.07021     0.0042964 -0.26606    
H -1.20156   -4.17116   4.10394  -0.319709    0.352054   0.632493   
H -0.910826  -1.82816   3.1968    0.145756   -0.231746  -0.248442   
H  3.69874    0.459811 -0.099089 -0.401101    0.190224   0.000861701
H  4.14763    2.66677  -0.884797  0.251331    0.235794   0.0180202  
36
Energy=-233.138617348 Properties=species:S:1:pos:R:3:forces:R:3
C  0.202576  5.35138   1.84353  -1.14298     0.249885   -1.23935  
N  0.541801  4.04636   2.25871   0.0253428   0.781985    2.59369  
C  1.81959   3.99273   2.93255   0.0996223  -0.52882     0.291926 
C  0.107825  2.95449   1.54565  -0.599901   -1.64563    -1.69925  
C -0.995098  2.16772   1.9159    0.251395   -0.0180908   0.535417 
C -1.46206   1.08537   1.16659   0.65366     0.783354    1.17564  
C -0.870216  0.714492 -0.016152  0.0753863  -0.315662   -0.760854 
C -1.27256  -0.450309 -0.81951  -0.0481004   0.631437    0.24636  
C -2.21647  -1.33711  -0.450031  0.303127   -0.17331    -0.185177 
C -2.55456  -2.56164  -1.15467  -1.21585    -0.191886    0.722523 
C -2.06873  -2.96779  -2.38704  -0.820018   -0.965541   -0.156649 
C -2.52123  -4.15144  -2.97091   0.110178   -0.210568    0.451618 
C -3.43232  -4.98392  -2.28872   0.420061    1.43312    -0.0349475
N -3.85912  -6.18101  -2.89626   1.42997    -0.631207   -0.436907 
O -3.20324  -6.5976   -3.85295  -0.713779    0.339245    0.429566 
O -4.75124  -6.78554  -2.3601   -0.817584   -0.455998    0.0514463
C -3.94377  -4.58384  -1.03915  -0.186962   -0.586521   -0.513305 
C -3.53516  -3.38931  -0.533801  0.683462    0.819544    0.963921 
C  0.186474  1.53162  -0.430548  0.00299485 -0.0655548   0.318377 
C  0.7013    2.5588    0.324546  0.0602403   1.10429    -0.278718 
H  0.660783  5.65959   0.897347  0.241726    0.0333299  -0.313569 
H  0.424108  6.11362   2.55712   0.304878    0.196047    0.738121 
H -0.874472  5.36529   1.69317  -0.325538    0.179665   -0.179332 
H  2.53947   3.95675   2.14331   1.36779    -0.115322   -0.283471 
H  2.04798   4.88679   3.56845  -0.620765   -0.831128   -0.493837 
H  1.87305   3.05984   3.53288   0.0702296   0.605077   -0.215514 
H -1.4519    2.32236   2.89377   0.0300035   0.235536   -0.330655 
H -2.19386   0.492441  1.64325  -0.825988   -0.439066    0.125682 
H -0.769055 -0.537534 -1.78246  -0.0145822  -0.096975    0.338177 
H -2.75883  -1.19832   0.484185  0.230047   -0.00997241 -0.220665 
H -1.41521  -2.31651  -2.88714   0.799415    0.381921   -0.701105 
H -2.1382   -4.52353  -3.9232   -0.144032    0.33717     0.280406 
H -4.64959  -5.22764  -0.508356  0.262265    0.266976   -0.281708 
H -3.87126  -3.06154   0.459977 -0.0584374  -0.258149   -0.523351 
H  0.62713   1.31503  -1.36281   0.545329   -0.175073   -0.925725 
H  1.4883    3.20177  -0.127557 -0.432607   -0.664104    0.511215 
36
Energy=-229.856610284 Properties=species:S:1:pos:R:3:forces:R:3
C -2.22794   -5.57361   0.684678   0.532832   -1.26625   -0.31838  
N -1.99583   -4.62962   1.7083     0.679268   -1.35059    0.819075 
C -2.89515   -4.75117   2.8336     0.0294885  -0.0848378  0.220636 
C -1.50433   -3.39394   1.36119    0.530559    2.40326   -0.919633 
C -0.152383  -3.03084   1.47491   -0.336535   -0.205423   0.40684  
C  0.353195  -1.79004   1.08017   -0.0265935   0.356699   0.521894 
C -0.451395  -0.822149  0.530144  -4.45129     2.30983   -1.62931  
C -0.642915   0.734743  0.119879   4.26996    -0.51044    0.546726 
C -1.38966    1.62561  -0.560303  -3.44742    -0.458018   0.391529 
C -1.374      3.0583   -1.08184    4.37019    -1.51163    0.622798 
C -2.13924    4.2033   -1.23381    0.573963   -0.492938  -0.277405 
C -1.57938    5.36229  -1.7723     0.67459    -0.0423627 -0.0725487
C -0.211469   5.40591  -2.11202   -0.692955   -1.3459     0.263823 
N  0.363528   6.5842   -2.62841   -1.43323     1.34533   -0.0790281
O -0.381185   7.29624  -3.30472    0.671592   -0.475263   0.236677 
O  1.47189    6.89177  -2.27382    0.740191   -0.0888314 -0.16189  
C  0.580332   4.24975  -1.97268    0.233359    0.911297  -0.388038 
C -0.0163689  3.11778  -1.51243    0.438381   -0.0388095  0.385405 
C -1.78677   -1.19604   0.348476  -0.523969   -1.77681    0.611857 
C -2.31538   -2.38579   0.79047   -0.688354   -1.00412   -0.677918 
H -1.42992   -5.68139  -0.0581239  0.143108    0.366223   0.288275 
H -3.13642   -5.42805   0.143585  -1.02606     0.341819  -0.642923 
H -2.31632   -6.52966   1.19554    0.0567591  -0.402338  -0.133559 
H -3.43195   -3.82709   2.85213   -0.760399    0.662401   0.616119 
H -3.64163   -5.5832    2.75388    0.905136    0.627306  -0.0653998
H -2.29061   -4.85333   3.75968   -0.464848   -0.0796584 -0.308865 
H  0.532141  -3.69531   2.00285   -0.178935    0.0360603 -0.382028 
H  1.35023   -1.5994    1.36977    1.04651     0.292058  -0.0667078
H  0.358402   0.99203   0.465645   0.148511    1.5224    -0.122023 
H -2.41293    1.37854  -0.839671  -0.28113    -1.10884    0.0605738
H -3.16056    4.13601  -1.002     -1.1348      0.309165   0.417059 
H -2.13849    6.2943   -1.87622    0.00257171 -0.502556   0.0112378
H  1.64084    4.28132  -2.23484   -0.428672    0.0471617  0.053642 
H  0.574936   2.20708  -1.3422    -0.0947488   0.734096  -0.415165 
H -2.42203   -0.501998 -0.125817  -0.78389     0.271116  -0.330458 
H -3.369     -2.62468   0.525894   0.706859    0.209385   0.517112 
36
Energy=-232.725806163 Properties=species:S:1:pos:R:3:forces:R:3
C -2.12954  -3.23804     -4.69366   0.564598  -1.25265    -0.287842  
N -1.65003  -1.91804     -4.54952  -1.68758    0.84588    -1.79764   
C -0.840907 -1.46483     -5.65845  -0.0608843  0.193962   -0.157427  
C -1.4249   -1.41086     -3.29212   0.609732   0.4718      2.27434   
C -2.33682  -0.593294    -2.60472   0.0171064  0.318002   -0.483631  
C -2.12608  -0.115172    -1.30935  -0.15438   -0.00100683 -1.38423   
C -0.993755 -0.427848    -0.597459  0.604195  -0.558816    0.803753  
C -0.687159 -0.000253859  0.779905 -0.439864   0.103397   -0.510094  
C -1.57033   0.641757     1.56841   0.302709  -0.333648    0.0874617 
C -1.29555   1.21151      2.87845  -1.1187     0.836098    0.232607  
C -0.255443  0.891817     3.73618  -0.556627   0.630495    0.707005  
C -0.115859  1.55348      4.95659  -0.23253    0.644405   -0.0643552 
C -0.993128  2.59995      5.30842   0.548068  -1.26163    -1.68578   
N -0.758233  3.26137      6.53123  -0.243177   2.2459      0.264295  
O -0.128715  4.32091      6.52283  -0.325471  -1.31543    -0.0719586 
O -1.34625   2.81962      7.48406   0.0740943 -0.344609    0.740353  
C -2.06134   2.93346      4.45357   0.427347   0.346347    1.10728   
C -2.20914   2.21875      3.30614   0.0186087 -0.407759   -1.45575   
C -0.109305 -1.29674     -1.24461  -0.112333   0.2882     -0.356984  
C -0.267659 -1.72367     -2.5419   -0.0638624 -1.02496    -0.400104  
H -2.48127  -3.47794     -5.70308   0.0180556  0.433248    0.0768243 
H -2.89952  -3.53865     -4.01833  -0.608291   0.243953    0.658597  
H -1.27192  -3.87725     -4.49686   0.240295  -1.03091     0.00699895
H  0.138712 -1.34531     -5.24799   1.1248     0.409386   -0.209952  
H -0.771463 -2.18362     -6.51541  -0.369558   0.604024    0.888765  
H -1.22748  -0.481568    -6.00094   0.283159  -0.489176   -0.0822864 
H -3.20663  -0.206333    -3.13624   0.118122  -0.376035    0.110351  
H -2.81694   0.612799    -0.982148 -0.637567   0.448876    0.57334   
H  0.326832 -0.203116     1.12495  -0.273966   0.13023    -0.132687  
H -2.59901   0.776871     1.23713   0.337537   0.0631146  -0.0780788 
H  0.365005  0.0899576    3.46524   0.891672  -0.703067   -0.0944758 
H  0.708847  1.35543      5.6441   -0.279217  -0.183939   -0.360931  
H -2.7422    3.74448      4.7239    0.259856  -0.357571   -0.0974815 
H -2.99926   2.47774      2.58738   0.23927   -0.0665484   0.552552  
H  0.741881 -1.60758     -0.706961  0.906683  -0.356363    0.454108  
H  0.446797 -2.47794     -2.93915  -0.421903   0.806798    0.173065  
36
Energy=-230.934603272 Properties=species:S:1:pos:R:3:forces:R:3
C -4.57641  -2.06151   4.02455   -1.37392   -0.0182724   0.382087 
N -3.82034  -2.85243   3.13241   -1.12619   -0.894881    0.0378707
C -3.41375  -4.12822   3.6775    -0.083721  -0.0585444   0.0744565
C -3.0156   -2.2172    2.21707    1.74027    1.48121    -1.40735  
C -3.37179  -2.01056   0.87433    0.0364597 -0.735306    0.179124 
C -2.57211  -1.32572  -0.0435529 -0.16306   -0.543899    0.216864 
C -1.36128  -0.784339  0.313514   1.0977     1.88628     1.30483  
C -0.34922   0.149691 -0.335828  -0.799951  -0.393388   -1.94423  
C -0.620737  1.31425  -0.955497  -3.34384    2.46774    -0.414142 
C -0.12585   2.30876  -2.01147    3.78294   -3.61842     0.966853 
C -0.494656  3.35717  -2.83884    0.303623  -0.807246    0.196584 
C  0.386689  3.83764  -3.80789    0.907091   0.00960362  0.27474  
C  1.68812   3.30621  -3.91899   -1.00866   -0.353376    1.3324   
N  2.61271   3.85248  -4.8346    -0.381687  -0.75297    -1.96745  
O  3.02512   3.07345  -5.69599    0.206389   0.509495    0.887717 
O  2.79127   5.04279  -4.84321    0.287643   0.486261    0.229287 
C  2.07823   2.23468  -3.09272    0.515945   0.370453   -0.865131 
C  1.16823   1.74448  -2.20906    0.582626   0.330774    0.239177 
C -1.02618  -0.923895  1.66416   -0.39782   -0.746963    0.113954 
C -1.7678   -1.6503    2.56564   -0.483616   0.246572    1.02873  
H -5.26648  -1.34652   3.56325    0.213531  -0.146001   -0.374468 
H -4.00039  -1.51776   4.73998    0.794015   0.644112    0.704181 
H -5.18235  -2.77119   4.58314   -0.348013   0.0773114   0.165042 
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H -3.38809  -4.1835    4.7965    -0.173975   0.180477   -0.870697 
H -4.07831  -4.91441   3.2606     0.319431   0.187801    0.429365 
H -4.26141  -2.50266   0.48035    0.0934264  0.299261    0.258308 
H -2.89094  -1.38527  -1.0481    -0.244236   0.393338   -0.949983 
H  0.611994 -0.346085 -0.47243   -0.11313    0.0205633   0.125322 
H -1.55791   1.8321   -0.756207  -0.989617  -1.06264     0.792955 
H -1.47792   3.7146   -2.75655   -1.00758    0.7157     -0.0434901
H  0.147554  4.68359  -4.45536   -0.171329  -0.367013    0.302249 
H  3.08653   1.82154  -3.17666   -0.379131   0.18148    -0.0470348
H  1.44653   0.941784 -1.51177    0.227417   0.557819   -0.826332 
H -0.132877 -0.469431  1.98924    0.869144   0.395798    0.453587 
H -1.46111  -1.63373   3.63468   -0.138694  -0.294926   -0.86172  
36
Energy=-231.672686781 Properties=species:S:1:pos:R:3:forces:R:3
C -3.73726   5.12858   0.209524  -1.4418    -0.108119   0.397074  
N -2.94399   4.57618  -0.819128   0.931344   2.02673   -0.894886  
C -3.23223   5.13097  -2.12276   -0.0530739  0.0304451  0.0892098 
C -2.49103   3.28245  -0.71892    0.310896  -2.46001    0.456097  
C -1.20526   2.93737  -0.271428   0.102088   0.405566  -0.531091  
C -0.761513  1.62077  -0.127807  -0.044684   0.886817  -0.405788  
C -1.57291   0.548578 -0.408437  -1.57222   -1.03021    0.832429  
C -1.3395   -0.908933 -0.199624   1.44444   -0.0176068  0.00239083
C -0.501362 -1.40283   0.731776   2.48535    1.43159    0.0691387 
C  0.37584  -2.61342   0.918646  -3.42706   -1.93725   -0.989342  
C  1.6521   -3.00436   0.547086  -0.857333  -0.282114   0.00973997
C  2.01769  -4.35044   0.580414  -0.408345  -0.40395    0.730331  
C  1.11535  -5.32625   1.05165    0.235823   2.16182   -0.0477796 
N  1.57496  -6.65779   1.11827   -0.84847   -1.47609    1.51276   
O  1.80654  -7.15097   2.22377    0.0488365  0.742688  -1.1192    
O  1.53669  -7.27488   0.0855372  0.508353  -0.403008  -0.600528  
C -0.188941 -4.94935   1.42559    0.707745  -1.19398    0.178333  
C -0.533216 -3.63873   1.31165   -0.068423   0.747773   0.629365  
C -2.87762   0.877942 -0.789575   0.248135   0.521213  -0.353448  
C -3.31164   2.16548  -0.999747  -0.866178   0.594564   0.421581  
H -4.16823   6.10428  -0.0404727  0.351056  -0.185446  -0.253081  
H -3.26837   5.23274   1.16273    0.778036  -0.0330285  0.607505  
H -4.56844   4.43977   0.341906  -0.818377  -0.0714867  0.508349  
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H -4.31924   5.264    -2.3606     0.642112  -0.0154234  0.345517  
H -2.68834   6.09452  -2.21916   -0.471612  -0.361338  -0.103627  
H -0.46286   3.72414  -0.134802  -0.346962  -0.106589   0.179623  
H  0.271167  1.51394   0.0631449  0.839062  -0.377461   0.486281  
H -1.78658  -1.55948  -0.951483   0.23823    0.125156   0.127655  
H -0.116346 -0.754161  1.51738   -0.334582   0.914142  -0.197604  
H  2.29417  -2.2638    0.172047   0.937568   0.630136  -0.3594    
H  3.02267  -4.69521   0.329036  -0.341065   0.386629  -0.0599281 
H -0.889831 -5.7038    1.7916     0.280545   0.264777  -0.190983  
H -1.52417  -3.29349   1.63847    0.388439  -0.437012  -0.300624  
H -3.54758   0.081738 -0.955198  -0.750102  -0.714313  -0.201688  
H -4.38922   2.32844  -1.22213    0.918378  -0.0743078 -0.117427  
36
Energy=-231.064656045 Properties=species:S:1:pos:R:3:forces:R:3
C -6.73599   0.538748  -1.24635   -1.06095      0.73307    -0.233575 
N -6.19883  -0.194047  -0.165486  -1.07083     -0.806732    0.286167 
C -6.91736  -0.0310914  1.07847   -0.0530711   -0.124685   -0.211951 
C -4.84679  -0.439625  -0.14008    2.59172     -0.0174351  -0.0383012
C -4.2635   -1.6444    -0.565317  -0.36514      0.0299013   0.357735 
C -2.88618  -1.87618   -0.580691   0.0560359   -0.275385    0.571717 
C -1.98615  -0.917308  -0.184163   1.86948      4.55147     1.72615  
C -0.464306 -0.530135   0.210399  -1.06517     -4.44747    -1.96921  
C  0.439018  0.468514   0.235236  -1.19058     -0.219724   -0.759692 
C  1.88101   0.327854   0.10621    0.328452     0.920039    1.51488  
C  2.5751   -0.835411  -0.184957   1.08822      0.408105    0.449579 
C  3.96989  -0.853537  -0.154875   0.000802577  0.460105   -0.276486 
C  4.69596   0.325756   0.110794  -1.37719     -0.278015   -0.498388 
N  6.1042    0.275779   0.0302562  0.378112     1.6653      1.21599  
O  6.7074    1.34358   -0.0919393 -0.422989    -0.84609    -0.314356 
O  6.62194  -0.779567   0.289081   0.645874    -0.820429   -0.372374 
C  4.00815   1.51571    0.417361   0.859021    -0.18783    -0.211325 
C  2.64917   1.47858    0.449512  -1.37559      0.35679    -0.511026 
C -2.55046   0.310388   0.176862  -1.9277       0.135939    0.0171581
C -3.9042    0.535229   0.26126   -0.826156     0.973836   -0.52594  
H -7.52228   0.023067  -1.80852   -0.0194669   -0.318609    0.115062 
H -6.03226   0.902487  -1.96172    0.825852    -0.00265026 -0.377382 
H -7.19544   1.4106    -0.786324  -0.382524     0.590543   -0.308631 
H -6.19766  -0.263535   1.83374    0.163548    -0.228127    0.86515  
H -7.30679   1.00066    1.2777     0.179539    -0.63666    -0.35562  
H -7.7425   -0.774064   1.10416    0.21729      0.555932    0.133715 
H -4.9078   -2.49508   -0.789037   0.130928     0.358524   -0.187577 
H -2.60159  -2.87457   -0.771792   0.51994     -0.839938   -0.44643  
H -0.149141 -1.57159    0.27695    1.40602      0.0845741   0.207635 
H  0.105398  1.50528    0.236747   0.0176945   -0.114336   -0.13014  
H  2.01198  -1.70554   -0.349636  -0.34268     -1.01616    -0.375939 
H  4.55405  -1.73951   -0.411464  -0.37513      0.205429    0.163777 
H  4.56874   2.43104    0.623083  -0.188685    -0.424397   -0.0476541
H  2.07194   2.3951     0.636057   0.451       -0.371423    0.122933 
H -1.88843   1.09018    0.429547   0.175191     0.839943    0.268068 
H -4.25404   1.56848    0.478497   0.139132    -0.893404    0.136283 
36
Energy=-230.52912958 Properties=species:S:1:pos:R:3:forces:R:3
C -4.45717   1.77895   -4.25715  -0.937493  -0.457269   1.29807  
N -3.08447   2.07685   -4.125     0.459643   1.65023   -1.33393  
C -2.38323   2.13657   -5.38793   0.713878  -0.193565   0.181599 
C -2.39125   1.67414   -3.00865   0.963322  -1.11218    2.19858  
C -2.09038   2.51997   -1.92857   0.298392   0.126165  -0.683556 
C -1.4248    2.0982    -0.775272  0.405187   0.0776777 -0.224601 
C -1.02028   0.796241  -0.608    -0.804067  -3.86595   -0.0192495
C -0.400072 -0.223984   0.417841  0.754547   2.84537    1.60846  
C -0.923467 -0.984406   1.39852  -3.59075    0.654959   0.945508 
C -0.641731 -1.46494    2.81446   4.40281    0.0796512 -2.29457  
C -1.10976  -1.32141    4.11064   0.619862   0.0474274 -0.462544 
C -0.32235  -1.7111     5.19452   0.22346   -0.662029  -0.346951 
C  0.935171 -2.31418    4.98614  -1.17632    0.138983  -0.944296 
N  1.65867  -2.79435    6.09916   1.82494    0.925367  -0.51239  
O  2.81287  -3.17194    5.88884  -0.941016  -0.229519   0.258456 
O  1.18359  -2.61313    7.19014  -0.304787  -0.44672    0.844831 
C  1.43143  -2.46071    3.67643   0.468717  -0.378892   0.823312 
C  0.66758  -2.00367    2.64838  -0.0586885 -0.637149  -0.266791 
C -1.37417  -0.0711643 -1.64645  -0.359793   0.758167  -1.06235  
C -1.96946   0.338116  -2.81625  -1.0676    -0.297129  -0.70949  
H -4.69187   0.708924  -4.26988   0.0433422 -0.384445  -0.0167884
H -4.91963   2.20722   -5.11855   0.0187844  0.476242  -0.612413 
H -4.95696   2.20249   -3.38901  -0.338473   0.002999   0.256831 
H -3.11053   1.80747   -6.09867   0.00721   -0.227419  -0.93724  
H -2.04872   3.16381   -5.68583  -0.0936842 -0.663364   0.500388 
H -1.52459   1.43223   -5.37518  -0.23619    0.507031  -0.226828 
H -2.27494   3.59012   -2.0262   -0.205799  -0.350068   0.0651585
H -1.12744   2.87141   -0.121043  0.0835717  0.5053     0.949572 
H  0.657309  0.0412148  0.419261  0.2094    -0.222675   0.575825 
H -1.96526  -1.2979     1.34791  -0.728787   0.811812  -0.945692 
H -2.03473  -0.842824   4.24     -1.05597    0.41133    0.431283 
H -0.66798  -1.64673    6.22817  -0.017276   0.157404  -0.471218 
H  2.40554  -2.92829    3.51246  -0.35811    0.20848    0.162434 
H  0.994436 -2.14214    1.6082    0.161768   0.0867967  0.709118 
H -1.13403  -1.09014   -1.52715   0.153068  -1.02526   -0.110363 
H -2.28508  -0.439094  -3.54668   0.462902   0.682239   0.371843 
36
Energy=-231.375309628 Properties=species:S:1:pos:R:3:forces:R:3
C -5.89155  -3.1856    0.00365897 -0.883469   0.570451   -1.03746  
N -5.34944  -2.55111   1.14227    -0.345215  -1.36334     2.29768  
C -6.32268  -1.99477   2.05546     0.380882   0.501745    0.0433514
C -4.11264  -1.95627   1.06844     2.24177    1.15788    -0.619102 
C -2.92414  -2.56914   1.49782    -0.449513   0.145563    0.400338 
C -1.66247  -1.98127   1.38126    -0.0168754  0.262564    0.51252  
C -1.49087  -0.741503  0.815355   -0.691738   3.50702    -2.96548  
C -0.482488  0.433984  0.400414    1.46753   -3.42912     2.36215  
C -0.034507  1.04985  -0.710411   -0.824242  -0.617229    0.462625 
C  1.26216   1.68737  -0.868054   -0.246059   0.721106   -1.0718   
C  2.14506   2.04539   0.137949    0.743407   0.603205   -0.758812 
C  3.36048   2.65659  -0.171664    0.150642  -0.456151   -0.417423 
C  3.73685   2.86273  -1.51492    -1.21657   -0.389945    1.07936  
N  4.98338   3.46423  -1.77774     1.18492   -1.14206     0.10516  
O  5.95358   3.11165  -1.1044     -0.893442   0.5546     -0.208259 
O  5.04128   4.18272  -2.7417      0.201441   0.731235   -0.541815 
C  2.84922   2.51328  -2.55081     0.81894    0.540068    0.0788626
C  1.64322   1.98617  -2.2088     -1.10078   -1.0467      0.122365 
C -2.65812  -0.149854  0.321893   -1.40168   -0.812252    0.391372 
C -3.91483  -0.682647  0.486515   -1.07035   -0.32125    -0.754453 
H -6.85025  -3.68333   0.186326    0.258189   0.0647896   0.298117 
H -5.26311  -3.89546  -0.486733    0.820155  -0.492019    0.0243679
H -6.08022  -2.38711  -0.710238   -0.404272   0.119173   -0.950322 
H -7.23654  -2.46512   1.76209    -0.822977   0.0329183   0.222622 
H -6.14249  -2.23272   3.13563     0.216896   0.260569   -0.860273 
H -6.39878  -0.897343  1.90247    -0.119751  -0.33753     0.388198 
H -2.98184  -3.50236   2.05871    -0.0236151  0.131235   -0.399281 
H -0.884759 -2.48461   1.88734     0.971016  -0.473686    0.122046 
H  0.095256  0.456822  1.32458     0.740138   0.655763   -0.24087  
H -0.653647  1.07668  -1.60603     0.172042  -0.371308    0.0657191
H  1.82883   1.90905   1.12929    -0.0203711 -0.140082    1.1274   
H  4.0978    2.92218   0.588508   -0.435077  -0.0504283  -0.143392 
H  3.13896   2.67163  -3.59263    -0.113074  -0.00436385  0.449597 
H  0.940622  1.65433  -2.98612     0.416395   0.338906    0.230805 
H -2.55837   0.774928 -0.173117   -0.254076   0.832978   -0.471926 
H -4.77071  -0.177546 -0.0130315   0.548786  -0.284297    0.656009 
36
Energy=-231.921147266 Properties=species:S:1:pos:R:3:forces:R:3
C -2.12086   -3.46083    4.71562   1.32924   -0.534671    0.487369 
N -2.51076   -2.17971    4.27058  -0.558251   1.20635     0.999067 
C -3.87795   -1.83987    4.59485   0.0530577  0.633844   -0.221377 
C -1.9498    -1.66568    3.126     1.07127    0.620501   -2.35496  
C -0.907671  -0.724158   3.12152  -0.322604  -0.0615438   0.445827 
C -0.308498  -0.236084   1.95801  -0.719708   0.158942    0.59688  
C -0.696518  -0.661008   0.710775 -2.34128    1.23485    -1.00393  
C -0.528202   0.0438026 -0.639472  1.9596    -0.307756    0.829171 
C -0.939768   1.18041   -1.23332   0.612904  -0.524055    1.65161  
C -0.422621   1.79845   -2.45592  -1.42685   -0.148548   -1.24051  
C  0.882345   1.9413    -2.89907  -0.678911   0.416946   -0.600565 
C  1.14642    2.46501   -4.16504  -0.480042   0.120356   -0.67197  
C  0.0894999  2.79859   -5.0369   -0.457958  -0.660922    1.73267  
N  0.340928   3.27722   -6.3391    1.8575     1.25651    -0.353215 
O  0.865169   4.39113   -6.39711  -0.662272  -0.769005   -0.0834393
O  0.187716   2.54071   -7.27871  -0.523342  -0.15563    -0.294182 
C -1.24328    2.66837   -4.60121   0.545603   0.321541   -0.776451 
C -1.46143    2.22276   -3.33509  -0.391777  -0.80121     1.14063  
C -1.68644   -1.64895    0.703917 -0.0255281  0.0642447   0.398369 
C -2.33286   -2.09257    1.83336   0.192121  -1.32472     0.47395  
H -1.45922   -4.01515    4.04096  -0.0598022  0.32771    -0.209308 
H -2.93776   -4.10741    4.94783  -0.867798  -0.446272    0.0257777
H -1.57098   -3.3047     5.64087   0.343092  -0.332066    0.47245  
H -4.43421   -2.71794    4.34586  -1.20242   -0.482404   -0.0999158
H -4.05365   -1.61491    5.67854   0.430494  -0.00169199 -0.788136 
H -4.20964   -0.991871   3.95892   0.158468  -0.433457    0.573505 
H -0.616429  -0.25164    4.05999   0.0355927 -0.375111   -0.15978  
H  0.347061   0.579139   2.09928   0.795965   0.617552   -0.135461 
H  0.282526  -0.547971  -1.06481  -0.011933   0.333676   -0.895273 
H -1.70367    1.79642   -0.760918 -0.0230663 -0.279804    0.0403436
H  1.65038    1.71445   -2.22083   1.00613   -0.370624    0.455875 
H  2.15799    2.56125   -4.56441  -0.28325   -0.00319605  0.395988 
H -2.06406    2.92579   -5.27536   0.333534  -0.0832521   0.294672 
H -2.48576    2.05985   -2.9715    0.429287   0.263123   -0.292774 
H -1.96804   -2.04351   -0.23162  -0.455704  -0.344821   -0.936793 
H -3.04768   -2.93884    1.73308   0.338624   0.864616    0.103901 
36
Energy=-232.331817022 Properties=species:S:1:pos:R:3:forces:R:3
C -6.26582   -0.155804  -2.88138   -1.1966      0.00567692 -0.64207  
N -5.38052    0.884223  -2.52318   -1.36619     1.1982      1.01585  
C -5.42391    2.04557   -3.38289    0.174701    0.37428     0.31581  
C -4.20342    0.553838  -1.89529    2.26551    -0.800101    0.916391 
C -4.01119    0.629074  -0.506083  -0.210705    0.554299   -0.0824049
C -2.82922    0.250745   0.134861  -1.08237     0.896462   -0.604925 
C -1.75376   -0.243367  -0.562244   0.328019   -0.289948    0.0308648
C -0.44784   -0.545658   0.0463429  0.159539   -0.241276    0.48398  
C -0.0699413 -0.193628   1.2902     0.0200678   2.06667    -0.351591 
C  1.24063   -0.105959   1.99613    0.207703   -3.14629    -0.416248 
C  2.38198    0.65216    1.79044    0.1236     -0.902531    0.239192 
C  3.59083    0.286347   2.38334   -0.18527    -0.0646203   0.846748 
C  3.65628   -0.823715   3.2505    -1.27491     0.768486   -0.422029 
N  4.86203   -1.11532    3.92423    0.492206   -1.80448    -1.00808  
O  5.04627   -2.2977     4.21924   -0.188979    0.906773    0.350697 
O  5.70084   -0.254115   3.98357    0.41363     0.546848    0.493388 
C  2.50885   -1.61137    3.46511    0.883473   -0.0226268   0.376373 
C  1.36587   -1.26691    2.8138    -1.13817     0.496155    0.201394 
C -1.95657   -0.387376  -1.93853   -0.0288901   0.185968    0.261192 
C -3.08659    0.0403864 -2.59454   -0.79745    -0.631683   -0.568315 
H -7.03025   -0.402215  -2.1363     0.102735    0.170482    0.32186  
H -5.8041    -1.07501   -3.16631    0.682491   -0.789225   -0.159461 
H -6.78794    0.2187    -3.75886   -0.380774   -0.300142   -0.182088 
H -4.89985    1.74686   -4.26525    0.502637    0.437857   -1.2328   
H -6.45593    2.36196   -3.68403    0.812356   -0.333653    0.671479 
H -4.88459    2.88239   -2.89054   -0.443165   -0.412207   -0.323908 
H -4.77034    1.11375    0.108415  -0.00506331 -0.33728    -0.228494 
H -2.77048    0.509636   1.15654    0.123934   -0.151825    0.953482 
H  0.195329  -1.16408   -0.579974   0.141183    0.427327    0.111236 
H -0.751429   0.366692   1.92879   -0.489885   -0.0802553  -0.288634 
H  2.314      1.45483    1.1178     0.168697    0.972018   -0.627968 
H  4.5035     0.875578   2.27436   -0.405375   -0.155192   -0.157151 
H  2.55705   -2.47185    4.13717    0.0527446   0.334689   -0.304921 
H  0.435386  -1.82459    2.99041    0.583729    0.0449931  -0.123313 
H -1.17578   -0.819409  -2.49881    0.785826   -0.382797   -0.666787 
H -3.1871    -0.192811  -3.67746    0.169023    0.458951    0.801258 
36
Energy=-234.132532829 Properties=species:S:1:pos:R:3:forces:R:3
C -2.36823   -2.55086   -3.57907   0.0987932   -0.153885    0.171103  
N -1.05128   -2.03343   -3.83275   0.289875     0.0426043  -0.189872  
C -0.454425  -2.25665   -5.13372   0.0756493    0.373754   -0.00980277
C -0.347983  -1.41537   -2.83824   0.170126     0.0824695   0.137191  
C -0.594237  -1.69861   -1.48407   0.429488     0.2745     -0.00427788
C  0.126506  -1.07034   -0.491771 -0.300797    -0.367581    0.090357  
C  1.1239    -0.139663  -0.775037  0.0934177    0.258763   -0.0612364 
C  1.86359    0.575532   0.226462  0.0831748    0.0167778  -0.150896  
C  1.73426    0.436519   1.55352  -0.13034      0.0404495   0.589523  
C  2.44458    1.1725     2.57395  -0.0522371   -0.178398    0.0601083 
C  3.38247    2.17508    2.29468   0.016654     0.124264   -0.158479  
C  4.03918    2.84498    3.2975    0.0255001    0.048092   -0.0286987 
C  3.77044    2.50834    4.61885  -0.104893    -0.0344064   0.280175  
N  4.43907    3.19726    5.66882   0.352139     0.134072    0.0771529 
O  5.30096    4.00448    5.35115  -0.209472    -0.114198    0.195597  
O  4.13509    2.93473    6.82076   0.0462134    0.0935549  -0.183298  
C  2.84607    1.51373    4.94271   0.0186194    0.178986   -0.360233  
C  2.18934    0.865663   3.92456   0.0278938   -0.124108   -0.00647045
C  1.36527    0.146683  -2.12176  -0.37163     -0.130661   -0.321699  
C  0.647372  -0.464097  -3.1229   -0.0408986   -0.0383731  -0.0129474 
H -3.01392   -2.34141   -4.42093  -0.108361    -0.0782031  -0.388353  
H -2.80058   -2.035     -2.72479   0.0131701   -0.00979603  0.072024  
H -2.36848   -3.63233   -3.37499  -0.000556711  0.108954   -0.0971328 
H -0.778419  -1.51469   -5.8837   -0.0445687   -0.127363    0.19653   
H  0.640473  -2.20696   -5.07361  -0.287325    -0.00565678  0.12354   
H -0.712848  -3.24466   -5.50039  -0.166359    -0.174543    0.00443888
H -1.30407   -2.45429   -1.22165  -0.242951    -0.143055    0.134046  
H -0.0845592 -1.32721    0.53787  -0.00826165  -0.00509349 -0.0893496 
H  2.57688    1.28776   -0.162954  0.0511013    0.0170065  -0.0386151 
H  1.01386   -0.27285    1.9488    0.100951     0.0449623  -0.0672197 
H  3.58852    2.45448    1.27492  -0.00496408  -0.0471182  -0.0750256 
H  4.75224    3.63473    3.0891   -0.101946    -0.152754    0.0180671 
H  2.65748    1.29765    5.97744  -0.0246696   -0.0810421   0.147632  
H  1.47817    0.0865898  4.16911   0.0203631    0.0744341  -0.0697233 
H  2.07693    0.898774  -2.40779   0.241759     0.116436    0.0863535 
H  0.822371  -0.164728  -4.14335   0.0453422   -0.0638463  -0.0705093 
36
Energy=-233.104078576 Properties=species:S:1:pos:R:3:forces:R:3
C  5.31589    3.54961  -2.14082    0.122083   0.179296   -0.161286  
N  4.03081    3.0838   -2.58635   -0.186428   0.112732    0.082161  
C  3.43189    3.65737  -3.77416   -0.0178055 -0.280861   -0.0281969 
C  3.35423    2.15882  -1.84316   -0.328777  -0.39676     0.286134  
C  3.57213    2.03058  -0.460874  -0.538912  -0.276897   -0.448547  
C  2.87872    1.09568   0.276682  -0.389888  -0.425107    0.438392  
C  1.93742    0.245423 -0.299704  -0.244532   0.542604   -1.36875   
C  1.10149   -0.816206  0.236516  -0.280072  -0.406581    1.98757   
C -0.0856297 -0.676456  0.843446   0.463595   0.553561   -1.03033   
C -0.859582  -1.68704   1.53342   -0.252738  -0.804264    0.750549  
C -1.25422   -2.92168   1.00174    0.500332   0.472519   -0.220312  
C -1.93214   -3.84642   1.75738   -0.254136  -0.200953    0.494886  
C -2.24054   -3.5399    3.07739    0.383055   0.442028   -0.320108  
N -2.94086   -4.4957    3.86494   -0.852489  -0.759784    0.947627  
O -4.15882   -4.39929   3.91658    0.714811  -0.0144192  -0.12406   
O -2.29238   -5.33647   4.46568   -0.2133     0.431894   -0.422086  
C -1.86965   -2.32062   3.64695   -0.148392  -0.595236   -0.276943  
C -1.17928   -1.41524   2.8778    -0.0505734  0.211874   -0.417846  
C  1.7245     0.368693 -1.67571    0.594193   0.434488   -0.225352  
C  2.41613    1.28949  -2.42705    0.263028   0.255776   -0.089312  
H  5.36862    4.62189  -2.27109    0.0628344  0.460412    0.189742  
H  6.09231    3.12504  -2.77305    0.329764  -0.221817   -0.0915361 
H  5.53587    3.29477  -1.09302   -0.130951   0.135262   -0.660857  
H  3.36593    2.93873  -4.60912    0.14458    0.150151    0.209754  
H  2.41471    4.01327  -3.56543    0.086033  -0.130115    0.0764716 
H  4.01077    4.51245  -4.10751    0.160043   0.0095019   0.0134147 
H  4.23628    2.70609   0.0354788  0.103426   0.00592106  0.303623  
H  3.06587    1.03888   1.34084   -0.0429021 -0.05831     0.028336  
H  1.60619   -1.77084   0.276915  -0.086052  -0.338698    0.00128475
H -0.592639   0.282877  0.811154   0.267708   0.171759    0.146093  
H -1.00835   -3.1762   -0.0157132  0.0637829  0.122023   -0.132759  
H -2.22409   -4.81123   1.35802    0.0516492  0.185542   -0.02728   
H -2.11423   -2.13256   4.67541   -0.0175226  0.131785    0.155023  
H -0.897148  -0.463807  3.31106    0.0494822 -0.0887967  -0.0834533 
H  1.05853   -0.29634  -2.19352   -0.247573  -0.129787    0.0545565 
H  2.26727    1.30488  -3.49436   -0.077355   0.119252   -0.0366104 
36
Energy=-233.138347368 Properties=species:S:1:pos:R:3:forces:R:3
C  5.78537   3.21649  -1.28517     0.142503   0.184057     0.0424322 
N  4.47231   3.56864  -0.817647   -0.365449   0.230318     0.135343  
C  4.098     4.96424  -0.713523   -0.0119595  0.0271492   -0.00595179
C  3.6165    2.59007  -0.398533   -0.340394  -0.36819      0.236414  
C  4.09331   1.36016   0.0858199  -0.608082   0.338825     0.184484  
C  3.2178    0.383977  0.509377   -0.116353  -0.30113      0.281624  
C  1.83649   0.564339  0.483888   -0.0971143  0.445432    -2.0435    
C  0.832792 -0.485242  0.619908   -0.0868076 -0.684558     1.37724   
C  0.088715 -1.22689  -0.212824    0.533121   0.939434    -0.246975  
C -0.9045   -2.21012   0.153827   -0.227983  -0.449538     0.0735053 
C -1.34189  -2.41502   1.46893     0.174494   0.291879    -0.108034  
C -2.27556  -3.37431   1.77504    -0.282429  -0.372778    -0.0651789 
C -2.78714  -4.16481   0.752841    0.503177   0.266796    -0.310923  
N -3.75003  -5.16819   1.05346    -1.11825   -0.80152      0.410966  
O -4.92355  -4.88244   0.862206    0.644606  -0.144114    -0.0089104 
O -3.36749  -6.23652   1.50137    -0.0324858  0.627737    -0.249863  
C -2.37734  -3.99731  -0.571013   -0.230986   0.0707679    0.593099  
C -1.45291  -3.02207  -0.857825    0.319662   0.263913     0.0696074 
C  1.36153   1.78543  -0.00321914  0.402265   0.113047    -0.305829  
C  2.2221    2.76523  -0.43925     0.278603   0.028655     0.127237  
H  6.41823   4.0932   -1.26524     0.239212   0.175988     0.19893   
H  5.72856   2.9025   -2.32489     0.0202956 -0.271869    -0.27971   
H  6.25325   2.41126  -0.698751   -0.115032   0.471824    -0.191433  
H  3.00524   5.11745  -0.695265    0.656519  -0.188417    -0.035172  
H  4.50789   5.40962   0.202176    0.0107162 -0.0449149    0.0561825 
H  4.50444   5.51976  -1.55233     0.0099785  0.0801433   -0.230562  
H  5.14641   1.20261   0.185524    0.168459  -0.252446     0.00559979
H  3.62632  -0.543445  0.888434   -0.0651411 -0.0760581   -0.0715705 
H  0.731081 -0.62605   1.68646    -0.424703  -0.608206     0.383599  
H  0.182814 -1.0836   -1.28476     0.166264   0.0382815    0.0404525 
H -0.963163 -1.79899   2.26737     0.0770972  0.0612279   -0.00194825
H -2.63239  -3.52569   2.78763     0.127902   0.0595681   -0.12416   
H -2.81117  -4.6193   -1.33116     0.0116859 -0.0760805   -0.188162  
H -1.12394  -2.89363  -1.88145    -0.0194503  0.0441342    0.0938263 
H  0.30784   1.96648  -0.107503   -0.247214  -0.119104     0.0833235 
H  1.81009   3.66451  -0.867168   -0.0967271 -0.000250729  0.0740098 
36
Energy=-232.906056193 Properties=species:S:1:pos:R:3:forces:R:3
C  7.05859   0.0862734  0.175269  -0.0406682  0.238023    0.352653   
N  6.0135    0.7186    -0.582681   0.328628   0.184788   -0.283356   
C  6.37569   1.77336   -1.50729    0.0939837 -0.33726    -0.425943   
C  4.70474   0.387544  -0.374792  -0.457012  -0.036164    0.0514248  
C  4.26831  -0.12989    0.856644  -0.401352   0.274648   -0.581161   
C  2.94375  -0.455189   1.05309   -0.734562  -0.241066    0.168986   
C  1.98288  -0.28667    0.0583422  0.322345   0.894212   -1.28939    
C  0.557423 -0.579558  -0.0356395 -1.06409   -0.692902    1.84304    
C -0.473877  0.260169   0.132926   0.0958401  1.94326    -0.17775    
C -1.91192   0.079635   0.282615   0.165114  -2.1368     -0.179337   
C -2.96238   1.00607    0.250684   0.996304   0.22867    -0.171477   
C -4.26738   0.620189   0.434373  -0.295642  -0.387719   -0.00503127 
C -4.54516  -0.721405   0.667745   0.489315   0.134806   -0.12317    
N -5.89602  -1.12538    0.85821   -1.14993   -0.624857    0.326515   
O -6.2312   -1.4525     1.98783    0.263552   0.168697   -0.587818   
O -6.63451  -1.1531    -0.112436   0.413086   0.211415    0.393902   
C -3.52937  -1.6779     0.711048  -0.378747   0.341424    0.0130275  
C -2.23184  -1.27285    0.510369  -0.500443  -0.0687673   0.146077   
C  2.41758   0.222607  -1.16868    0.887749   0.09012    -0.00297725 
C  3.73763   0.542052  -1.3835     0.251806  -0.0676134   0.117498   
H  7.62946  -0.577898  -0.459157   0.406841  -0.122559   -0.342166   
H  6.61225  -0.535566   0.947877   0.222631   0.0563683  -0.0177386  
H  7.7352    0.810919   0.653079  -0.176025  -0.0876341  -0.15522    
H  7.38694   1.6412    -1.929     -0.370811  -0.179216    0.308196   
H  5.67073   1.80804   -2.34796    0.320043  -0.00828672  0.218771   
H  6.33738   2.73914   -1.01415    0.0670284  0.319087    0.193054   
H  4.95769  -0.214036   1.66994   -0.0203559 -0.109167    0.305721   
H  2.64648  -0.837576   2.02061   -0.0691873 -0.0113261   0.000910104
H  0.372634 -1.64384   -0.064726  -0.159404  -0.262348   -0.14258    
H -0.291629  1.32968    0.169713   0.685502   0.147567    0.0324188  
H -2.7608    2.04631    0.0564894  0.160014   0.132855    0.00363054 
H -5.08693   1.32882    0.392299   0.208134  -0.040675    0.0082759  
H -3.79126  -2.70576    0.877874   0.0173838 -0.196578    0.0700816  
H -1.4385   -2.00864    0.552248  -0.236092   0.121881   -0.0091777  
H  1.74113   0.319642  -1.99749   -0.255098   0.066919   -0.0361881  
H  4.03881   0.869846  -2.36503   -0.0858786  0.0561913  -0.0237002  
36
Energy=-233.740702741 Properties=species:S:1:pos:R:3:forces:R:3
C  5.34421   3.87711   -0.267832   0.0891606  -0.123063   0.160348  
N  4.02201   4.02845    0.275689  -0.266238    0.401226   0.21213   
C  3.66649   5.26709    0.937619   0.295198    0.21904   -0.240606  
C  3.14705   2.97991    0.249752  -0.20386    -0.17867    0.117183  
C  3.6003    1.65055    0.204694  -0.474571    0.011683   0.0641284 
C  2.70556   0.602767   0.18345    0.487349   -0.0428837  0.0227573 
C  1.32708   0.803501   0.209467  -0.0799834  -0.0745251 -0.242559  
C  0.369664 -0.262738   0.115692  -0.449179   -0.244237   0.220225  
C  0.629942 -1.55607   -0.122399   1.58072    -1.70551   -0.576214  
C -0.194649 -2.74951   -0.258055  -1.53916     1.48922    0.467473  
C  0.112155 -4.01874   -0.765701   0.622565    0.424291   0.132985  
C -0.838535 -5.00531   -0.858267  -0.0623885  -0.0104828  0.0817175 
C -2.13683  -4.72847   -0.446808  -0.218063    0.0379585  0.123885  
N -3.13203  -5.74162   -0.531844  -0.109022   -0.310891  -0.234886  
O -2.78566  -6.83372   -0.959333  -0.194436    0.186386   0.149713  
O -4.27195  -5.46548   -0.196249   0.210583   -0.0952664 -0.0219273 
C -2.48749  -3.47684    0.0621536  0.284217   -0.0811522  0.00884534
C -1.51779  -2.5083     0.159762  -0.619713   -0.409844  -0.103688  
C  0.875669  2.12585    0.248474   0.296755    0.318909  -0.106693  
C  1.75578   3.18227    0.259517   0.0265308  -0.161375  -0.0235692 
H  5.82312   4.84482   -0.328803   0.129897    0.203838   0.183376  
H  5.27787   3.50271   -1.28678   -0.0207184  -0.242554  -0.139391  
H  5.9734    3.1913     0.319527  -0.0383916   0.23378   -0.0457376 
H  4.11059   5.3643     1.94324   -0.00842212 -0.218409  -0.234352  
H  4.00495   6.12623    0.344161   0.00349457 -0.135022   0.0394025 
H  2.58856   5.34603    1.03378    0.0959515   0.0153636  0.121148  
H  4.6492    1.44682    0.250207   0.262658   -0.102096  -0.124235  
H  3.09598  -0.406115   0.162957  -0.0180786   0.0773802  0.0225722 
H -0.653336  0.0511363  0.266191  -0.0992392   0.10498   -0.0843303 
H  1.65559  -1.87433   -0.281072   0.364491    0.462841  -0.030966  
H  1.1181   -4.24946   -1.07438    0.180992    0.107428  -0.0677758 
H -0.603806 -5.99545   -1.23256   -0.0102667   0.200853   0.0303083 
H -3.49868  -3.31209    0.383494  -0.176861    0.0444249  0.0264532 
H -1.78576  -1.53238    0.544854   0.0228155  -0.268752  -0.00613023
H -0.173485  2.35296    0.208245  -0.257394   -0.105251   0.067317  
H  1.36272   4.18516    0.223894  -0.107388   -0.0296141  0.0310936 
36
Energy=-232.955287771 Properties=species:S:1:pos:R:3:forces:R:3
C -1.26227    3.56352   4.01032  -0.0919339 -0.0232695 -0.00528888
N -0.771247   3.63376   2.66105  -0.358815   0.267554  -0.345806  
C -0.871515   4.87909   1.92767  -0.14729    0.0564961  0.0708895 
C -0.296244   2.50918   2.04839   0.0947289 -0.397081  -0.221814  
C -0.720291   1.22829   2.44102   0.333247   0.1609    -0.541883  
C -0.235569   0.102971  1.8105    0.224858  -0.748053  -0.18912   
C  0.682236   0.1756    0.764772  1.5316     1.31551   -1.37446   
C  1.50151   -0.799912  0.031777 -1.29737   -1.87815    0.583095  
C  1.99458   -0.836941 -1.21427   0.0661591  1.58751    0.787598  
C  2.65285   -1.91507  -1.92954  -0.117868  -1.55129   -0.058574  
C  4.02053   -2.21567  -1.97271  -0.487136   0.608694   0.437215  
C  4.49354   -3.3195   -2.63868  -0.0590875 -0.466305  -0.448932  
C  3.58983   -4.14853  -3.29252  -0.367626   0.577057   0.152729  
N  4.06351   -5.29259  -3.99325   0.59778   -1.25516   -0.448215  
O  4.00661   -6.36322  -3.40512  -0.0755369  0.580432  -0.317897  
O  4.51683   -5.14942  -5.11677  -0.288295   0.104707   0.612612  
C  2.21904   -3.88522  -3.27824   0.668355  -0.158072   0.0195809 
C  1.76526   -2.78354  -2.59391   0.127237   0.306612   0.049524  
C  1.10872    1.44925   0.377686 -0.547519   1.08396    0.646979  
C  0.642247   2.58101   1.00399  -0.121875   0.225631   0.0841424 
H -1.58187    4.54641   4.32859  -0.220039   0.167643   0.00045734
H -0.453701   3.27281   4.67706   0.13652   -0.241632   0.164807  
H -2.09164    2.85003   4.12991   0.0855024  0.2735    -0.0257944 
H -1.10977    4.73678   0.859533  0.0934598 -0.219074   0.44182   
H -1.65528    5.51621   2.35742   0.105274  -0.259372  -0.0457178 
H  0.0629456  5.42627   1.99679   0.304321   0.28625   -0.0735243 
H -1.47299    1.1273    3.19403  -0.0727501 -0.156637   0.236627  
H -0.598295  -0.863766  2.13383   0.0276283 -0.0714575 -0.00743075
H  1.51057   -1.69956   0.630323  0.410313  -0.677812  -0.189542  
H  1.98094    0.062919 -1.82131  -0.266343   0.16289   -0.0184613 
H  4.72898   -1.58845  -1.4578   -0.0236177  0.155902   0.0999867 
H  5.54859   -3.56846  -2.66041  -0.144931   0.133878   0.0286463 
H  1.55542   -4.56171  -3.7831   -0.184059  -0.0460831 -0.081393  
H  0.703983  -2.56866  -2.58715   0.110953   0.0080607  0.0969244 
H  1.86043    1.57382  -0.379496  0.0432253 -0.0384788 -0.08284   
H  1.04752    3.53734   0.716347 -0.0890745  0.124747  -0.0369424 
36
Energy=-233.345278274 Properties=species:S:1:pos:R:3:forces:R:3
C  5.81913  -3.15384   1.42457    0.0508548   0.284207   0.0917707 
N  5.34369  -2.57587   0.197231   0.240707    0.33504   -0.153265  
C  6.20755  -2.58708  -0.965677   0.167939   -0.0382357  0.105863  
C  4.13083  -1.94949   0.149083  -0.390503    0.279072   0.0243851 
C  3.55485  -1.38234   1.29853   -0.158799    0.055463  -0.631614  
C  2.33244  -0.749605  1.2336    -0.376999    0.469601   0.0706577 
C  1.61736  -0.637268  0.0431194  0.787525   -0.31907   -0.846139  
C  0.342208 -0.012411 -0.230908  -1.22002     0.86446    1.06115   
C  0.057041  1.28322  -0.0381359  0.996903    1.54802    0.834742  
C -1.1716    2.06557  -0.0604117 -1.09479    -1.65987   -0.885752  
C -1.46906   3.30944   0.511495   0.888131   -0.285849  -0.0690358 
C -2.72599   3.85638   0.429794  -0.230069    0.0292004 -0.263348  
C -3.72532   3.14925  -0.228085   0.155851   -0.0461245  0.00174983
N -5.02996   3.71076  -0.311625  -0.829663    0.0517748 -0.234412  
O -5.9762    2.95545  -0.139816   0.371434    0.254315  -0.112562  
O -5.13718   4.89623  -0.578922   0.173347   -0.328392   0.278759  
C -3.47415   1.90531  -0.809562  -0.0228271   0.311842   0.198792  
C -2.20602   1.38256  -0.728924  -0.539826    0.1668     0.0600219 
C  2.18723  -1.20632  -1.0994     0.404526   -0.569137   0.273336  
C  3.4012   -1.85007  -1.0486     0.254585   -0.140549   0.107642  
H  6.05052  -4.19976   1.27617    0.295397   -0.3698    -0.141729  
H  5.02712  -3.1173    2.16902    0.081426   -0.0247758 -0.00550242
H  6.70311  -2.63433   1.82446   -0.0982137  -0.0810556 -0.105472  
H  6.11223  -1.67995  -1.58694   -0.160069   -0.257089   0.426369  
H  7.25934  -2.66906  -0.662529  -0.259885    0.0576307  0.112611  
H  5.98261  -3.44834  -1.58618    0.00314456 -0.271595  -0.316686  
H  4.09767  -1.38645   2.22      -0.00524669  0.0227321  0.308455  
H  1.93052  -0.313924  2.13877   -0.0778923   0.0229094 -0.0295375 
H -0.455063 -0.696852 -0.48309   -0.0343659  -0.142632  -0.185049  
H  0.853996  1.97279   0.222212   0.596566   -0.364929   0.222702  
H -0.699228  3.87318   1.01149    0.18712    -0.0502518  0.110769  
H -2.95845   4.82686   0.853737   0.0901559  -0.170475  -0.0315518 
H -4.27187   1.40158  -1.32223   -0.140943   -0.12555   -0.062981  
H -2.00729   0.413683 -1.16973   -0.0551556   0.247394  -0.00893271
H  1.66143  -1.20941  -2.03612   -0.17632     0.175626  -0.145815  
H  3.7713   -2.33025  -1.93967    0.12597     0.0692939 -0.0603945 
36
Energy=-232.993762792 Properties=species:S:1:pos:R:3:forces:R:3
C  2.78645    2.48957    4.88899   0.368115  -0.21587     0.159386 
N  1.90902    1.37674    4.64727  -0.320811  -0.341906    0.691347 
C  1.21579    0.789516   5.77562  -0.44091    0.120184   -0.234098 
C  1.78659    0.842947   3.39597   0.0439003 -0.156207   -0.451457 
C  2.82208    0.948074   2.45185  -0.481739  -0.504647    0.0484949
C  2.68584    0.400567   1.19466   0.111999  -0.00874985 -0.212064 
C  1.53447   -0.278599   0.801886 -0.694178   1.60456     0.530558 
C  1.24387   -0.64516   -0.570736  0.155885  -1.05084    -1.40003  
C  0.928652   0.0519016 -1.67159   0.779781   1.64581     0.688722 
C  0.74634   -0.332538  -3.06341  -0.602586  -1.89778     0.0289567
C  1.27579    0.226597  -4.23381   0.116732   0.315483    0.990218 
C  1.01187   -0.309582  -5.47016  -0.264597  -0.413171   -0.313514 
C  0.190511  -1.42733   -5.55669  -0.0927841  0.181782    0.662284 
N -0.0983112 -1.99313   -6.82976  -0.0161953 -0.547785   -1.36824  
O  0.717268  -2.78474   -7.28095  -0.42676    0.420484    0.298764 
O -1.1159    -1.65049   -7.40891   0.469024  -0.134747    0.487359 
C -0.361003  -2.01495   -4.4169    0.232038   0.232763   -0.531258 
C -0.072646  -1.47144   -3.18834   0.0175771  0.0246442  -0.200236 
C  0.501887  -0.378437   1.73875   0.218991   0.173459    0.0960135
C  0.618638   0.171662   2.99354   0.245547   0.087201    0.187755 
H  2.31933    3.4121     4.57236  -0.262551   0.462567    0.0557335
H  3.67845    2.37171    4.27804   0.236291   0.110794    0.261415 
H  3.08994    2.57358    5.94353  -0.248577  -0.181839   -0.352265 
H  0.459619   1.46632    6.20931   0.196375  -0.0446151  -0.146328 
H  0.699805  -0.13239    5.47774   0.244197   0.283467    0.029643 
H  1.92243    0.526013   6.55577   0.236915   0.0315325   0.195176 
H  3.74908    1.40255    2.73093   0.245679   0.128222   -0.156148 
H  3.51223    0.491473   0.50219  -0.0722294  0.0203714  -0.0808845
H  1.35619   -1.71774   -0.638887 -0.0672304 -0.461507   -0.593265 
H  0.808027   1.12873   -1.60592   0.259772   0.253254    0.49064  
H  1.92514    1.08431   -4.17809   0.0524765  0.127586    0.136585 
H  1.43335    0.106662  -6.37828  -0.0404755  0.0203591   0.208638 
H -0.976761  -2.8874    -4.52913  -0.157027  -0.130997    0.0563828
H -0.505163  -1.91701   -2.30125   0.110831   0.0724575  -0.0884544
H -0.435776  -0.834823   1.48104  -0.121562  -0.16633    -0.20328  
H -0.227095   0.127089   3.6601   -0.0319115 -0.0599931   0.0274508
36
Energy=-233.281094229 Properties=species:S:1:pos:R:3:forces:R:3
C  3.66634   -1.2806   -4.96976  -0.221729    -0.0826692    0.034327  
N  3.9431    -1.74121  -3.63645   0.458136    -0.106242    -0.103521  
C  5.07316   -2.62122  -3.41936   0.0103042    0.0788283    0.24847   
C  3.10518   -1.41808  -2.6073   -0.333913     0.0571063    0.447636  
C  1.75218   -1.11386  -2.83421   0.331944    -0.341242     0.407507  
C  0.917733  -0.793981 -1.78529  -0.261032     0.0956315    0.138522  
C  1.3639    -0.760268 -0.465821  1.37394      1.19406     -0.75812   
C  0.615869  -0.178617  0.634728 -1.33646      0.00226132   1.1413    
C  0.365228   1.07323   1.04363   0.324684    -0.234877    -1.93718   
C -0.498069   1.57189   2.10016  -0.0680778   -0.709364     1.57564   
C -1.79131    2.10096   1.99828   0.454026    -0.261212    -0.628899  
C -2.50732    2.46926   3.11066  -0.0173967    0.0334103    0.259743  
C -1.92548    2.32107   4.36405   0.0965459   -0.000500682 -0.10689   
N -2.65983    2.70771   5.51974  -0.168969    -0.08316      0.714768  
O -2.03725    2.80568   6.56769  -0.304802     0.0444116   -0.319575  
O -3.86184    2.88824   5.41554   0.409668     0.036431    -0.0358473 
C -0.638371   1.80136   4.51186  -0.36534      0.184305    -0.130675  
C  0.0553247  1.42555   3.38693  -0.0569102    0.132546    -0.0134357 
C  2.71107   -1.05719  -0.240228 -0.0205544    0.06968     -0.337429  
C  3.55863   -1.36797  -1.27743   0.0205556   -0.208712    -0.339281  
H  4.5944    -1.09586  -5.49329   0.28427     -0.117625    -0.178812  
H  3.14545   -0.32704  -4.92256  -0.135473     0.0490919    0.0277704 
H  3.05295   -1.98924  -5.54664   0.106668     0.0415921    0.00720574
H  5.86257   -2.15893  -2.80205  -0.189766    -0.0133698   -0.220293  
H  4.7583    -3.54341  -2.91408  -0.0432782    0.132386     0.00769668
H  5.51028   -2.90755  -4.37032  -0.0152037    0.0837419   -0.110801  
H  1.35034   -1.19172  -3.82226  -0.136078     0.0765951   -0.265855  
H -0.120608  -0.579908 -2.00142  -0.000696537  0.0922       0.0672641 
H  0.182139  -1.00764   1.17536  -0.507972     0.0420105    0.63461   
H  0.804705   1.90858   0.507466  0.156076    -0.0665497   -0.369092  
H -2.25808    2.20719   1.03325   0.076265    -0.0223694   -0.188183  
H -3.51556    2.8618    3.04041   0.180467    -0.0447532   -0.0246197 
H -0.234457   1.68908   5.50038   0.0987076   -0.000804315  0.151696  
H  1.05782    1.03062   3.4944   -0.127413    -0.0348914   -0.0827912 
H  3.13432   -0.98963   0.744765 -0.0829859    0.0216851    0.27719   
H  4.60318   -1.52595  -1.06409   0.0117975   -0.139636     0.00994518
36
Energy=-233.445700013 Properties=species:S:1:pos:R:3:forces:R:3
C -3.15073    -0.902385   3.83831  -0.00800326 -0.249366    0.444189  
N -2.04527    -1.6209     3.26459  -0.118352   -0.407992    0.00650074
C -1.80067    -2.99553    3.65104  -0.361714   -0.0567629   0.119416  
C -1.19335    -0.981241   2.40977   0.259533    0.0873898  -0.198439  
C -0.999405    0.40899    2.47529   0.419409   -0.333587   -0.384034  
C -0.133168    1.03988    1.60899   0.283668    0.569471   -0.339993  
C  0.587196    0.342792   0.641348  0.556411   -1.92875    -1.59343   
C  1.41184     0.725611  -0.513965 -0.378149    2.30536     1.41178   
C  2.40912     0.126165  -1.17972  -0.186748   -0.50241     0.102097  
C  3.29844     0.737139  -2.14118   0.0086023  -0.0597185  -0.110223  
C  3.04067     1.95662   -2.78087  -0.118344    0.146273    0.166918  
C  3.93213     2.50485   -3.66994   0.0250333   0.0338192  -0.0764465 
C  5.11166     1.82352   -3.94562   0.23519    -0.103093    0.0300975 
N  6.04666     2.38328   -4.86025   0.0691511   0.152776   -0.423592  
O  5.63978     3.25005   -5.62088   0.195213   -0.147496    0.229049  
O  7.19006     1.95797   -4.85238  -0.215745    0.0787688   0.00559382
C  5.40769     0.604296  -3.33369  -0.236498    0.334478    0.143058  
C  4.50877     0.0802994 -2.43631  -0.153962   -0.172448   -0.0729647 
C  0.390265   -1.03935    0.571993 -0.895416   -0.752547    0.94728   
C -0.478482   -1.68182    1.42242   0.0232912  -0.050874    0.0720862 
H -2.7821     -0.0232373  4.34894  -0.123711    0.405387    0.185812  
H -3.61221    -1.52816    4.59875  -0.147223   -0.0390089  -0.0376662 
H -3.92047    -0.608704   3.10861   0.32203    -0.106595   -0.00146018
H -0.942625   -3.10872    4.3358   -0.145972    0.241715   -0.197263  
H -2.68166    -3.41236    4.15602   0.183095    0.196364   -0.142503  
H -1.61526    -3.60341    2.77156   0.0218852  -0.18707    -0.034749  
H -1.48046     0.975142   3.2446   -0.121587    0.269659    0.0327165 
H -0.00185681  2.10983    1.70199   0.028183    0.0460294  -0.0415371 
H  1.22179     1.77616   -0.681065  0.341005    0.434857   -0.490841  
H  2.6078     -0.927387  -1.00949   0.165154    0.116539    0.186667  
H  2.1365      2.50074   -2.56445  -0.122605   -0.0615872   0.0371756 
H  3.74771     3.45719   -4.15431  -0.0015821  -0.172228    0.0597407 
H  6.33827     0.120617  -3.56386   0.121747   -0.116252   -0.0361771 
H  4.72832    -0.86981   -1.96555  -0.0515875   0.0864779   0.0120885 
H  0.866924   -1.62784   -0.189845  0.0532308  -0.00787194 -0.0448388 
H -0.647889   -2.73792    1.29008   0.0753676  -0.0497063   0.0338923 
36
Energy=-232.767695088 Properties=species:S:1:pos:R:3:forces:R:3
C  6.0281    0.714342 -2.72603   -0.63803     0.514064  -0.92845   
N  5.69114  -0.407864 -1.86181    3.78788    -1.17413   -2.68596   
C  6.90895  -0.554824 -1.09745    0.00687876 -0.300841   0.882399  
C  4.47244  -0.499334 -1.28326   -3.11645    -0.0969939  0.935939  
C  3.99051   0.531151 -0.464375  -0.24809    -0.639463   0.714561  
C  2.7015    0.53694   0.0340594  0.139057   -0.20759    0.167854  
C  1.79597  -0.497094 -0.258617   0.902566    0.307286  -0.250216  
C  0.445664 -0.480242  0.161225  -1.47288    -0.472562   0.730254  
C -0.236005  0.532622  0.739567   0.705683   -0.110104  -0.471267  
C -1.59568   0.490651  1.19312   -0.266586    1.37708    0.0247009 
C -2.25342  -0.664508  1.5873    -0.149049   -0.0321039 -0.158867  
C -3.57761  -0.632727  1.93654   -0.209879   -0.438592   0.016231  
C -4.26501   0.562663  1.9856    -0.202565    0.0560413 -0.257629  
N -5.62637   0.569389  2.41254   -0.567269    0.763014   0.474626  
O -6.1599   -0.495466  2.69784    0.248264    0.705586  -0.276408  
O -6.16021   1.67932   2.5273     0.263967   -1.2169    -0.152774  
C -3.63952   1.74263   1.60947    1.07266     0.263988   0.140812  
C -2.29824   1.73235   1.25094   -0.573189   -1.51248    0.173064  
C  2.26647  -1.58291  -1.01813    0.402574    0.967926   0.267339  
C  3.54285  -1.57233  -1.5241     0.975907    1.4217    -0.35593   
H  5.4148    0.741936 -3.611     -0.431727   -0.355736  -0.563733  
H  7.08956   0.834529 -3.09223   -1.1777     -0.609264   0.753922  
H  5.73197   1.56769  -2.17941    0.139573    1.78011    0.512016  
H  6.95413  -1.53218  -0.651984   0.0877281  -0.548863   0.267783  
H  7.81231  -0.387359 -1.71185   -0.639729   -0.321157   0.344348  
H  6.88984   0.18221  -0.293521   0.433068    0.208334   0.389541  
H  4.65978   1.24493  -0.0217957  0.28011     0.414092  -0.401202  
H  2.46905   1.33123   0.736824  -0.308752   -0.144647  -0.2275    
H -0.116471 -1.40467   0.0169315  0.253612    0.0233122 -0.00163991
H  0.263245  1.48811   0.742223  -0.104252    0.245381   0.26819   
H -1.73371  -1.59087   1.61601    0.31334    -0.522527  -0.0780118 
H -4.13304  -1.52946   2.14267    0.0539048  -0.236775   0.248616  
H -4.17575   2.6605    1.68797   -0.270848    0.417925  -0.0709459 
H -1.76184   2.60593   0.972206   0.0284784   0.563975  -0.115801  
H  1.60507  -2.39093  -1.22945   -0.26151    -0.372307  -0.167232  
H  3.77248  -2.27759  -2.28317    0.543244   -0.716784  -0.148634  
36
Energy=-231.346649646 Properties=species:S:1:pos:R:3:forces:R:3
C  4.00174   -2.6807    -3.80525    0.831785   0.772958   0.769379 
N  2.54486   -2.65524   -3.76214    1.56955   -0.911674  -1.92643  
C  2.18726   -4.00295   -4.14313   -1.40146    0.0205566  0.726339 
C  1.94867   -2.02433   -2.72541   -1.51406    1.91197    2.77462  
C  2.22363   -2.40313   -1.40419   -0.951485  -0.331713   0.0895651
C  1.7409    -1.69808   -0.317964  -0.213437  -0.830296  -1.02762  
C  0.944501  -0.551787  -0.481157   2.14362   -1.05715    2.79572  
C  1.0018     0.0456179  0.947861  -2.66633    1.72098   -1.79154  
C  0.853432   1.38763    0.993005  -1.47582    1.12102   -1.60627  
C  0.276342   2.29157    1.98122    1.80806   -2.0091     2.18693  
C -0.496889   3.44047    1.91385    0.4813    -0.31078   -0.540038 
C -0.777209   4.16397    3.04275   -0.130541   0.39084    0.161972 
C -0.368123   3.72054    4.28368   -0.0103566 -0.44173    0.263477 
N -0.764595   4.43477    5.45438    0.621522   1.2111     0.529429 
O -0.971888   3.83144    6.49984    0.0921707  0.334518  -0.945218 
O -0.779544   5.66588    5.33512   -0.370051  -1.12169    0.291356 
C  0.398206   2.56927    4.39496   -0.23852   -0.994059  -0.457033 
C  0.694615   1.82183    3.26308   -0.868936   1.85305    0.366513 
C  0.58908   -0.183459  -1.79083    0.501768   0.0658382  1.6253   
C  1.08733   -0.87885   -2.86482    1.51223   -1.20282    0.136548 
H  4.37357   -3.68116   -3.66067    0.298942  -0.552243   0.495223 
H  4.63619   -2.02526   -3.13958   -1.27035   -0.235501  -0.541259 
H  4.20403   -2.4738    -4.82061    0.770622   0.627331  -1.21698  
H  2.30396   -4.12775   -5.2045     0.190594  -0.0617663 -0.476496 
H  2.77644   -4.774     -3.61405   -0.251459   0.0887714 -0.080163 
H  1.13251   -4.13981   -3.90093   -0.109961  -0.200121  -0.0726205
H  2.64059   -3.36718   -1.18047    0.668708  -0.109637  -0.269204 
H  1.93268   -2.13853    0.65571    0.0445956  0.419708  -0.0671572
H  0.768716  -0.485603   1.87244    0.373482  -0.508611  -0.827485 
H  0.931625   1.89682    0.0459991  0.149133   0.046106  -0.54545  
H -0.875657   3.77445    0.978938  -0.0987791  0.22729   -0.630923 
H -1.28344    5.1111     3.00008   -0.319634   0.0550191 -0.147988 
H  0.674547   2.22316    5.36452    0.213225  -0.107258   0.482711 
H  1.26038    0.923057   3.28876    0.338947  -0.220534   0.379648 
H -0.0362312  0.666631  -1.93691   -0.264328   0.456048  -0.155455 
H  0.999     -0.42781   -3.82141   -0.454746  -0.11642   -0.749404 
36
Energy=-232.46098118 Properties=species:S:1:pos:R:3:forces:R:3
C  5.66834   2.54929  -2.19359   -0.564821   0.469559  -0.77749   
N  5.6913    1.2547   -1.52775    3.89748    0.332417  -1.83025   
C  6.86611   1.37807  -0.69452    0.496268  -1.39961    0.320296  
C  4.55611   0.700302 -1.04577   -3.14908   -1.1997     0.734132  
C  3.76081   1.38965  -0.120018   0.0224408 -0.75258    0.55181   
C  2.5293    0.917036  0.292307   0.302924  -0.125163  -0.0405725 
C  2.00226  -0.288605 -0.201194   0.951023   1.10509    0.391478  
C  0.719827 -0.700132  0.249713  -1.47348   -1.33774   -0.0189651 
C -0.382002  0.025093  0.541373   1.32733   -0.338725  -1.41753   
C -1.68842  -0.525573  0.793721  -0.514786   0.950609   1.758     
C -2.21972  -1.71686   0.323672   0.291976   0.274203  -0.0538906 
C -3.48493  -2.10707   0.675003  -0.333652  -0.355892  -0.00275472
C -4.22749  -1.36625   1.57149    0.231599  -0.0437032 -0.0497879 
N -5.50802  -1.85328   1.97057   -1.42865    0.571241   0.568245  
O -5.60534  -2.96648   2.47186    0.224128   0.849122  -0.70328   
O -6.44465  -1.05727   1.83212    0.874639  -0.9649     0.213572  
C -3.72711  -0.173513  2.07352    0.715477   0.151114   0.123806  
C -2.44748   0.240843  1.72924   -0.667765  -1.254     -1.16217   
C  2.8034   -1.04261  -1.07692   -0.255069   0.868288   0.658621  
C  4.01786  -0.557398 -1.49514    0.433661   1.81349   -0.0991063 
H  5.26691   2.47913  -3.19059   -0.124873  -0.398348  -0.67863   
H  6.62537   3.13994  -2.29591   -0.936512  -1.08371    0.46609   
H  4.9481    3.11066  -1.66368   -0.717479   1.51644    0.665739  
H  6.72689   2.12887   0.0621957  0.0128672  0.441424   0.724311  
H  7.14855   0.42176  -0.217769  -0.22438    0.318677  -0.142631  
H  7.68095   1.70034  -1.34418    0.132755  -0.304535   0.209778  
H  4.16306   2.19828   0.461019   0.165422   0.536744  -0.318986  
H  2.04709   1.48048   1.08529   -0.285494  -0.236513  -0.252869  
H  0.595929 -1.7837    0.293381   0.0338159  0.0217862  0.05562   
H -0.307107  1.08331   0.349596  -0.185562   0.279691   0.461848  
H -1.64822  -2.33782  -0.321967   0.318799  -0.244941  -0.507612  
H -3.95509  -2.9703    0.240355   0.153073  -0.338391  -0.0185159 
H -4.30014   0.366581  2.79194   -0.289532   0.325342   0.280168  
H -2.00453   1.13386   2.09648   -0.0194134  0.454416   0.325594  
H  2.43514  -1.97307  -1.44248   -0.138923  -0.424299  -0.220881  
H  4.47     -1.02949  -2.3312     0.723778  -0.476907  -0.21319   
36
Energy=-231.278176538 Properties=species:S:1:pos:R:3:forces:R:3
C  4.11305     2.04126  -4.37588     0.228308  -1.46501    -0.198457 
N  3.56009     2.80789  -3.26636     1.94594    1.08616    -2.85555  
C  3.04521     3.9834   -3.93127    -1.46855    0.669463    0.540347 
C  2.8503      2.15124  -2.32121    -1.6273    -1.87432     2.60757  
C  1.73793     1.37445  -2.67331    -0.746746   0.878572    0.737904 
C  1.07013     0.583028 -1.75805    -0.0303033  0.411304    0.139345 
C  1.47599     0.511328 -0.414541    1.4428    -2.76203    -1.71314  
C  1.16899    -0.816267  0.293322   -1.30311    2.4791      1.45202  
C  0.42822    -0.4862    1.37376     0.0311859 -0.82347    -0.760572 
C -0.159246   -1.42319   2.28845    -0.558222   0.918202    1.59125  
C -0.00508594 -2.80025   2.23999    -0.156139   0.238723   -0.0902373
C -0.631696   -3.60827   3.15154    -0.216888  -0.508138    0.150919 
C -1.36175    -3.06613   4.18932     0.388172   0.444012   -0.132041 
N -1.91712    -3.93882   5.1727     -1.62441   -0.587269    0.906084 
O -1.33412    -4.11949   6.23451    -0.386484   0.197841   -1.19036  
O -3.02778    -4.40383   4.88934     1.35892    0.283235    0.39937  
C -1.53074    -1.69196   4.27964     0.647736   0.406086   -0.101437 
C -0.905217   -0.855103  3.36528     0.0817858 -1.65681    -0.700128 
C  2.5437      1.33168  -0.00927329 -0.800954  -0.655127   -0.644361 
C  3.21276     2.10149  -0.928515   -0.153132  -0.00862555 -1.88321  
H  4.21932     2.6688   -5.24478     0.0944117 -0.151721   -0.290169 
H  3.63071     1.09077  -4.74893     0.0559952  0.725708    0.87179  
H  5.10586     1.85122  -4.07109     1.35118   -0.996303    0.205284 
H  3.50291     4.86655  -3.52352     0.255816   0.566008    0.172867 
H  3.20222     3.95799  -5.02502    -0.379376   0.39628     0.813588 
H  1.97405     4.03527  -3.73171    -0.35389    0.392009   -0.15212  
H  1.23407     1.52236  -3.61008     0.360844  -0.153115   -0.552763 
H  0.164659    0.103976 -2.11783     0.273159  -0.379152    0.30265  
H  1.33198    -1.88492   0.14235     0.586635   0.990013   -0.847318 
H  0.13634     0.549517  1.4394      0.0217464  0.0519492   0.550195 
H  0.599483   -3.24313   1.48673     0.229667  -0.294764   -0.453252 
H -0.612164   -4.67975   3.06975     0.311744  -0.215017   -0.0541835
H -2.06786    -1.28987   5.10791    -0.312117   0.247446    0.334252 
H -0.982579    0.203982  3.39536    -0.207955   0.46742     0.228515 
H  2.85101     1.31366   1.01065     0.278866  -0.106844    0.438327 
H  4.14942     2.5061   -0.636486    0.380673   0.788175    0.177015 
36
Energy=-231.640924874 Properties=species:S:1:pos:R:3:forces:R:3
C  6.43386    1.51025     0.887122  -0.656882   1.08172    0.00574234
N  6.04957    0.5227     -0.112296   2.86466    1.33818   -0.472726  
C  7.06699   -0.495968    0.0179038 -0.220564  -0.826861  -1.46048   
C  4.7482     0.187434   -0.261737  -3.68396   -0.377468  -0.518827  
C  4.01622   -0.334472    0.813699  -0.0276683 -0.770311  -0.55479   
C  2.65509   -0.562108    0.739518   0.776643  -0.129912  -0.421129  
C  1.92499   -0.276936   -0.426893   0.44436   -0.383977   1.89052   
C  0.509382  -0.561894   -0.0818613 -2.07366    0.75206   -2.33868   
C -0.436822   0.368257    0.172232   2.14199    0.318836   0.0227233 
C -1.88003    0.325669    0.185949  -1.07005   -1.09716   -1.30557   
C -2.69494    0.213489    1.30208    0.463063  -0.0347921 -0.285601  
C -4.03275   -0.0495367   1.16968   -0.658306  -0.099315   0.129145  
C -4.61602   -0.124869   -0.0785207  0.464925   0.393288  -0.151282  
N -6.02939   -0.299767   -0.173744  -1.38372   -1.2321    -0.56091   
O -6.74038    0.62414    -0.549032   0.88059   -0.78193    0.456809  
O -6.42933   -1.44523     0.067197   0.233189   1.40242   -0.0501321 
C -3.8369    -0.00699245 -1.2205     0.438273   0.80694    0.0677063 
C -2.47871    0.258504   -1.10859   -0.41278   -0.44338    1.66246   
C  2.63798    0.180493   -1.54923   -1.06544   -0.35042    1.28314   
C  3.98702    0.420657   -1.4616     0.992548   0.327356   1.77744   
H  5.64834    1.71671     1.59452   -0.799822   0.228459   0.137416  
H  6.82526    2.52074     0.569391  -0.362861  -1.16867   -0.386561  
H  7.16333    0.997925    1.45287    1.18121    0.379278   0.966103  
H  7.23882   -0.739057    1.0509     0.103466  -0.662644   0.589867  
H  6.82247   -1.41698    -0.542044  -0.0114165  0.436826   0.140759  
H  7.98728   -0.0730133  -0.387137   0.146113  -0.180344  -0.0870872 
H  4.51204   -0.772324    1.65971    0.382792   0.427252   0.385311  
H  2.21097   -1.06078     1.59561   -0.280428   0.3017    -0.195108  
H  0.136836  -1.5463     -0.370881   0.262685  -0.0864833  0.384845  
H -0.0758519  1.37534     0.305264   0.284163   0.424578   0.17809   
H -2.28436    0.325388    2.27571    0.343573  -0.101931   0.551242  
H -4.66077   -0.24477     2.01974   -0.0195159  0.202047   0.312013  
H -4.31052   -0.0322875  -2.17509   -0.152156  -0.0823941 -0.485406  
H -1.83627    0.377518   -1.94624    0.133037  -0.0572714 -0.543728  
H  2.10874    0.377484   -2.45262   -0.221988   0.140763  -0.462955  
H  4.4327     0.989341   -2.23894    0.563945  -0.0943379 -0.660354  
36
Energy=-232.309745255 Properties=species:S:1:pos:R:3:forces:R:3
C -0.211241  4.57376    3.19926   -1.07616    -0.397622  -0.332483 
N  0.793317  4.48593    2.14886   -1.27292     4.17115    0.591999 
C  1.90738   5.19943    2.73084    0.474967   -0.169152  -0.257444 
C  0.970191  3.33827    1.45611   -0.00694391 -2.91072   -1.81303  
C  1.28773   2.14469    2.1189     0.980437    0.0764466 -0.728154 
C  1.34344   0.928698   1.46449    0.392982   -0.276106  -0.557697 
C  1.07915   0.822151   0.0883787 -1.81345     0.916708   0.190455 
C  0.674673 -0.39673   -0.608436   1.72162    -1.40924   -0.0714771
C  1.63842  -1.34075   -0.679593  -1.43666     0.0778662  0.959709 
C  1.49856  -2.60955   -1.34385    1.77112    -0.318578  -0.831159 
C  0.323407 -3.27819   -1.65096    0.145885    0.143605   0.130127 
C  0.352013 -4.4826    -2.30289   -0.357476   -0.364808  -0.1732   
C  1.54523  -5.01714   -2.74381    0.586719   -0.0138047 -0.0632105
N  1.56172  -6.22299   -3.50771   -0.944087   -1.01533    0.0784498
O  2.55332  -6.94073   -3.46839   -0.566448    0.6828    -0.251928 
O  0.50664  -6.5081    -4.08702    1.21516     0.191678   0.367699 
C  2.74251  -4.37328   -2.46632    0.158159    1.00569    0.127432 
C  2.73593  -3.15214   -1.80566   -1.48917    -0.932928   0.186233 
C  0.827285  2.00867   -0.622943   0.066816   -0.1558     1.19956  
C  0.756354  3.21013    0.0379035 -0.18907     0.36425    1.73998  
H -1.05544   3.929      3.02122   -0.475617   -0.264898  -0.544795 
H -0.65176   5.57855    3.46681    0.968388   -0.739164  -0.751445 
H  0.265807  4.14907    4.03994    0.267631   -0.210143   1.81795  
H  2.70073   5.30644    2.01331    0.374299    0.148618  -0.386207 
H  1.61366   6.19618    3.10741   -0.00440755 -0.539331  -0.347726 
H  2.28426   4.60627    3.56511    0.411733    0.0963307  0.464513 
H  1.70306   2.15543    3.10918   -0.419039    0.177299   0.455072 
H  1.69627   0.0887604  2.05511   -0.414601   -0.202223  -0.275891 
H -0.239805 -0.614172  -1.16326    0.216574    0.961755   0.258366 
H  2.47471  -1.2035    -0.0132574  0.490374   -0.0404014 -0.449816 
H -0.614708 -2.86186   -1.37588   -0.524013    0.174359   0.329466 
H -0.536649 -5.06717   -2.45681   -0.288945    0.0872548 -0.163814 
H  3.65051  -4.78288   -2.84574    0.445654   -0.235461  -0.110157 
H  3.61842  -2.6044    -1.58262    0.552016    0.0755153 -0.0158383
H  0.650842  1.95462   -1.6722    -0.186134    0.0160714 -0.443911 
H  0.327099  4.02889   -0.483327   0.224601    0.82831   -0.327641 
36
Energy=-231.159327436 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63475   0.519438   -0.852992  -0.250764   0.829223   1.34159  
N  5.62926   0.597656   -1.90404    3.41155    1.30425   -0.369316 
C  6.27684  -0.072132   -3.00912   -1.4619    -0.576802  -0.977058 
C  4.32688   0.390288   -1.6055    -3.40537   -0.214389   1.12859  
C  3.90872  -0.817532   -1.03013   -0.476365  -0.212239  -0.922177 
C  2.61451  -1.01595    -0.587807   0.834356   0.16213   -1.02637  
C  1.64083  -0.0076808  -0.68889    0.243705  -2.8766     2.16339  
C  0.547866 -0.56472     0.260551  -1.95707    2.97206   -1.95929  
C -0.234991  0.388027    0.812324   0.628759   1.13386   -0.190047 
C -1.56238   0.40717     1.39553   -0.761599  -2.2096    -0.694242 
C -1.97666   0.925389    2.61299    0.371882  -0.0568775 -0.31442  
C -3.2175    0.632256    3.11385   -0.40847    0.0253536  0.39195  
C -4.11504  -0.115814    2.37989    0.0810018  0.132488  -0.532014 
N -5.4354   -0.314405    2.88465   -0.880438  -1.23302    0.829281 
O -6.40693  -0.00679643  2.20533    1.03542   -0.155655   0.511665 
O -5.49282  -0.882948    3.98171   -0.14721    0.885886  -0.992401 
C -3.74294  -0.64347     1.15181    0.301545   0.720909  -0.651788 
C -2.48951  -0.3595      0.626504  -0.173876   0.353028   1.72602  
C  2.00528   1.19189    -1.32562   -0.677697  -1.1579     1.08288  
C  3.29762   1.38742    -1.74621    1.49835   -1.09339    0.644855 
H  6.27034   0.0382666   0.0390635 -0.595774  -0.0218669  0.654992 
H  7.16231   1.4523     -0.497052  -0.802373  -0.492038  -0.822392 
H  7.33319  -0.165812   -1.24959    1.49442   -0.220759   0.432287 
H  6.80296   0.643868   -3.61431    0.409625   0.317995  -0.27069  
H  6.97552  -0.864303   -2.6837    -0.391696   0.028668  -0.512554 
H  5.49567  -0.523485   -3.62226    0.030071  -0.107873  -0.316786 
H  4.51329  -1.70232    -1.1004     0.643033   0.0260197  0.33126  
H  2.37751  -2.02101    -0.2524    -0.13341    0.353966   0.223734 
H  0.118599 -1.5678      0.229822   1.01137    0.160111  -0.0836934
H  0.118356  1.40084     0.704772   0.448113   0.388197   0.114338 
H -1.32838   1.55331     3.17379    0.511725   0.223391   0.374745 
H -3.51876   0.935141    4.10007    0.0206087  0.323811   0.144553 
H -4.46139  -1.18856     0.583574  -0.300466  -0.331607  -0.267807 
H -2.15641  -0.719293   -0.31591   -0.0561582 -0.324327  -0.438609 
H  1.27557   1.96002    -1.43743   -0.302613   0.466789  -0.046748 
H  3.58623   2.379      -1.99073    0.207719   0.476802  -0.707714 
36
Energy=-231.152805527 Properties=species:S:1:pos:R:3:forces:R:3
C  6.42524    0.205784  -2.11032   -0.405892  -1.27332    -0.296108  
N  5.95538    0.691892  -0.820195   3.52376   -0.870835   -0.235329  
C  6.70178    1.91535   -0.633     -0.190054   0.258238    0.662005  
C  4.64296    0.612378  -0.504718  -3.40196   -0.682666    0.803031  
C  3.67604    1.23587   -1.30538   -0.221656   0.799057    1.08374   
C  2.32085    1.06614   -1.09407    0.137791   0.199502    0.398873  
C  1.83535    0.249678  -0.0584347 -0.0309807 -1.98832    -3.07008   
C  0.464219  -0.390458  -0.355366  -0.411227   1.48522     3.1015    
C -0.30154   -0.096936   0.718181  -0.116675   1.97255    -0.828913  
C -1.74366   -0.185223   0.89321   -0.30488   -2.84268    -0.261848  
C -2.77122    0.744985   0.928151   0.870178  -0.0255523   0.161946  
C -4.06181    0.355061   1.17061   -0.495971   0.0328642  -0.00890455
C -4.38164   -0.98078    1.3015     0.184433   0.154173   -0.0885821 
N -5.75029   -1.34595    1.47355   -0.88558   -1.22945     0.618253  
O -6.58817   -0.954278   0.670723   0.824074  -0.0453332   0.763432  
O -5.98138   -2.10959    2.41882    0.0645721  0.814226   -1.04974   
C -3.38367   -1.94385    1.26154    0.514561  -0.0154998  -0.413595  
C -2.06891   -1.56991    1.01814   -1.44877    1.29398     0.349625  
C  2.77528   -0.334605   0.808955  -0.590965   0.517458   -0.93889   
C  4.11993   -0.175239   0.581354   0.779012   0.741755   -1.48371   
H  5.62116   -0.0694003 -2.77199   -0.702201  -0.461928   -0.0863829 
H  7.162     -0.648516  -2.1613    -0.616937   0.834479    0.746891  
H  6.83887    1.07105   -2.55181    1.02099    0.348523   -1.21858   
H  6.23467    2.53527    0.110784  -0.123339   0.229429    0.552361  
H  7.75121    1.72144   -0.345469  -0.461261  -0.0614441  -0.0983259 
H  6.69179    2.45764   -1.57942    0.195735   0.703623    0.0981659 
H  3.94257    2.03023   -1.97714    0.396146  -0.179904   -0.511923  
H  1.66565    1.67452   -1.71002   -0.222002  -0.514895    0.013884  
H -0.0439577 -0.912665  -1.16804    1.24892    0.336242   -0.0732069 
H  0.152512   0.550438   1.45095    0.14967   -0.00749659  0.435727  
H -2.56355    1.77532    0.772101   0.222391   0.631987    0.0334767 
H -4.85505    1.06738    1.30669   -0.064706   0.282037   -0.252321  
H -3.65424   -2.97267    1.32882   -0.106908  -0.503667    0.13718   
H -1.26645   -2.26342    0.957779   0.168548  -0.526563    0.0224655 
H  2.4287    -0.935728   1.61737   -0.119876  -0.42829     0.302832  
H  4.7824    -0.82243    1.0996     0.621063   0.0225043   0.631064  
36
Energy=-231.109002113 Properties=species:S:1:pos:R:3:forces:R:3
C  6.04036  -2.72713    0.0149199 -0.978907  -1.04533    0.575795 
N  5.8093   -1.37643   -0.482266   2.5189    -1.06233    0.265326 
C  6.59414  -1.31807   -1.69473    0.503088   1.07667   -0.229341 
C  4.54765  -0.891202  -0.449029  -3.41359    1.40147    0.388407 
C  3.50205  -1.57371   -1.08592   -0.106166   1.07964   -0.818039 
C  2.18191  -1.18406   -0.96179    0.388646   0.31027   -0.257723 
C  1.81346  -0.0752552 -0.180973  -0.801987  -3.35718    1.78881  
C  0.377382 -0.231138   0.389237   0.454565   3.43258   -1.30321  
C -0.183947  0.989124   0.244607  -0.0664711 -1.01377   -1.87779  
C -1.58979   1.35091    0.296678  -0.618043   0.113898   2.70678  
C -2.60058   1.3764    -0.652033   0.799819   0.0471511  0.0903948
C -3.86331   1.79079   -0.320006  -0.589283   0.110602  -0.0743174
C -4.17965   2.11149    0.984208   0.24264    0.0840954  0.506028 
N -5.51805   2.45215    1.34539   -1.14745    0.467521  -0.80435  
O -5.70253   3.32281    2.18674    0.184158  -0.882649  -0.381417 
O -6.4125    1.89979    0.693521   0.867403   0.568526   0.878709 
C -3.1991    2.08791    1.96553    0.678927  -0.521523   0.0553633
C -1.91254   1.6721     1.64998   -1.27981    0.403311  -1.35885  
C  2.84213   0.675985   0.414601  -0.820036  -0.878057  -0.474953 
C  4.1494    0.2718     0.300825   0.60285   -1.59971   -0.727227 
H  6.60068  -3.30333   -0.702102  -0.242018  -0.611479  -0.275774 
H  5.19699  -3.40018    0.348039   0.359113   1.21532   -0.265349 
H  6.71871  -2.5721     0.808952   0.611262  -0.244773   1.49101  
H  5.99382  -1.54805   -2.55637   -0.326144  -0.0155963 -0.762497 
H  7.07626  -0.333206  -1.83328   -0.314173  -0.25331    0.068937 
H  7.37028  -2.07993   -1.61075    0.223128   0.661322  -0.354976 
H  3.70041  -2.29283   -1.85845    0.330135  -0.574573   0.212524 
H  1.46894  -1.72365   -1.57769   -0.225703   0.0570196  0.504865 
H -0.292916 -1.02018    0.734905   1.2808    -0.213318  -0.283353 
H  0.430775  1.72981   -0.240894   0.0666183  0.436721   0.145598 
H -2.40097   1.0785    -1.65227    0.227509  -0.0622703 -0.61886  
H -4.63262   1.91893   -1.05952   -0.115032  -0.258186  -0.227307 
H -3.47023   2.30419    2.97345   -0.108474   0.196688   0.479115 
H -1.12624   1.61558    2.36208    0.191757   0.051481   0.52064  
H  2.58764   1.53646    0.98891   -0.0713052  0.326289   0.439325 
H  4.85574   0.714505   0.957644   0.693273   0.553476  -0.0222819
36
Energy=-231.347316114 Properties=species:S:1:pos:R:3:forces:R:3
C -0.798982  -3.70178   3.64219   -0.344751   1.14183    0.159618 
N  0.405088  -3.81349   2.8285    -0.018821  -1.3224     3.01269  
C  0.429647  -5.20163   2.42676    0.0699392  0.060623  -0.377829 
C  0.688713  -2.81924   1.95711    0.838626   2.84428   -2.1341   
C -0.224619  -2.46489   0.954608   0.908501  -0.440476  -0.889817 
C -0.0318956 -1.37033   0.133153   0.318906  -0.575216   0.0322284
C  1.09804   -0.544804  0.262169  -3.45981    1.70527    1.19365  
C  0.757899   0.900204 -0.214658   3.45083   -0.974457  -1.02631  
C  1.89029    1.34245  -0.803849  -0.291878  -1.26128   -1.65447  
C  2.09563    2.43871  -1.73901   -0.747903   2.15279    1.84325  
C  2.34075    2.51365  -3.10161    0.145856  -0.513084   0.597669 
C  2.55199    3.72245  -3.71041    0.239577   0.265721  -0.375099 
C  2.44198    4.89905  -2.99809   -0.326956   0.159883   0.408995 
N  2.55975    6.14994  -3.67584    1.2348     0.685829  -0.47887  
O  1.973      7.13598  -3.24759    0.327265  -0.934739  -0.325283 
O  3.35032    6.15695  -4.62718   -1.03584    0.20594    0.685149 
C  2.18685    4.86747  -1.63466   -0.718818  -0.51922    0.39851  
C  1.97083    3.65276  -0.997879   0.647147   0.24697   -1.80549  
C  2.07069   -0.91091   1.20935   -1.03608    0.362826  -0.72939  
C  1.86308   -1.98947   2.03329   -1.5722    -0.932068   0.140068 
H -1.68786   -3.91937   3.07418   -0.733826   0.0815659 -0.654247 
H -1.03744   -2.76518   4.22627    0.977774  -0.71111   -0.811855 
H -0.702079  -4.52484   4.2963    -0.0724796 -0.576664   1.3525   
H  1.2708    -5.39324   1.78532    0.461094  -0.0612576 -0.202565 
H  0.463843  -5.88575   3.29418    0.0975506  0.44608   -0.331016 
H -0.480286  -5.40028   1.85892   -0.255013  -0.502452  -0.218528 
H -0.998253  -3.14292   0.646289  -0.468517  -0.128321   0.472929 
H -0.750893  -1.24955  -0.671375   0.0928764  0.492921   0.225936 
H -0.116338   1.54313  -0.331887  -0.0504998 -1.1687     0.632988 
H  2.7094     0.641797 -0.82303    0.387757  -0.0413652  0.0980416
H  2.3729     1.62767  -3.68732    0.112918  -0.590934  -0.276634 
H  2.84723    3.79614  -4.7412    -0.184939  -0.128459  -0.27915  
H  2.07008    5.7871   -1.1085     0.0305425  0.456597   0.271369 
H  1.7531     3.56756   0.0384065 -0.0447074  0.245629   0.498788 
H  2.94833   -0.314708  1.30575    0.374282   0.344648   0.237463 
H  2.49147   -2.08184   2.88352    0.64679   -0.517209   0.308817 
36
Energy=-233.457103592 Properties=species:S:1:pos:R:3:forces:R:3
C  4.96247    3.10766   3.04832   0.501129   1.03909    -0.893671  
N  3.93257    2.19293   3.43925   1.30738    0.243847    0.689078  
C  4.36394    1.48214   4.61439  -0.873017   0.107943    1.30297   
C  3.07715    1.68783   2.5071   -0.382881  -0.324833   -0.868654  
C  3.38313    1.66815   1.14076  -0.259051  -0.542532   -0.356267  
C  2.57524    1.02747   0.216791  0.130496   0.278368   -0.186118  
C  1.35556    0.488106  0.60244  -1.14138   -0.654557    0.192406  
C  0.410946  -0.198998 -0.283562  0.801363   0.75841     0.884845  
C  0.565324  -0.515631 -1.5705   -0.277865   0.454091   -0.375968  
C -0.449122  -1.12273  -2.40459   0.0478043 -0.341997    0.730406  
C -1.75013   -1.51199  -1.93672   1.66292    1.25036     0.259017  
C -2.57232   -2.19846  -2.74043  -1.35506   -0.926696   -1.38361   
C -2.17255   -2.53574  -4.05573  -0.0761775 -0.0167569   0.886623  
N -3.02326   -3.30813  -4.89333  -0.398699  -0.534169    0.31027   
O -3.9587    -3.9457   -4.4084    0.734236   0.730797   -0.125758  
O -2.73512   -3.3215   -6.07194  -0.109438  -0.0989803  -0.471424  
C -0.905899  -2.16837  -4.51283  -0.730065  -0.430119    0.371401  
C -0.0508099 -1.47838  -3.69287  -0.995241  -0.140377    0.0691825 
C  0.970464   0.623504  1.9685   -0.446925  -0.720899   -0.839369  
C  1.8036     1.19572   2.8651    1.20707    0.408566    0.0234887 
H  4.91818    4.05513   3.63333  -0.0559816 -0.607057   -0.0585736 
H  4.75781    3.39057   1.99921   0.511906   0.131619    0.561829  
H  6.01358    2.70981   3.15653  -0.990015   0.207206   -0.281239  
H  3.93745    1.96388   5.52966   0.267111  -0.281693   -0.429724  
H  4.08093    0.4438    4.63129  -0.556686  -0.428808   -0.189652  
H  5.4459     1.45908   4.74065   0.0761041  0.320021   -0.241073  
H  4.29696    2.05977   0.751836  0.42547    0.105361    0.00218325
H  2.9248     0.968884 -0.823471 -0.30157    0.0250308   0.566985  
H -0.507134  -0.423832  0.19797  -0.620151  -0.284786    0.361337  
H  1.48253   -0.21006  -2.04871   0.0704867 -0.227734   -0.238339  
H -2.12192   -1.18321  -0.97962   0.270678  -0.0841198   0.123451  
H -3.57731   -2.48765  -2.40723   0.471324   0.0692516  -0.238217  
H -0.586616  -2.54277  -5.45319   0.121048   0.00731857 -0.71299   
H  0.886997  -1.21273  -4.09853   0.856351   0.25668     0.0125286 
H  0.0329585  0.193752  2.3602    0.433141   0.35204    -0.580409  
H  1.51582    1.33187   3.86595  -0.325814  -0.0998812   1.12305   
36
Energy=-232.459856735 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88261   1.45051   0.357855   0.87172   -0.471771   1.02943  
N  5.68094   2.00457  -0.191197   1.45214    0.330083  -0.662106 
C  5.68979   3.4373   -0.0492043 -1.46574    0.555678   0.464958 
C  4.56103   1.23197  -0.259381  -0.854428  -0.679166   0.0683026
C  4.36696   0.117822  0.566394  -0.230542  -0.0651909 -0.117971 
C  3.1699   -0.577367  0.591835  -0.148295  -0.434414  -0.195169 
C  2.15632  -0.266788 -0.304518  -2.34413    2.49571    0.845436 
C  0.681975 -0.645627 -0.0127782  2.54277   -0.957807  -1.39018  
C -0.527085 -0.136228  0.230109   1.29273    0.0382753  0.116293 
C -1.74723  -0.913412  0.177272   0.130799  -0.151719  -0.289443 
C -1.87401  -2.2456   -0.344501   1.37681    1.59326    0.934893 
C -3.08404  -2.80852  -0.454778  -2.11349   -1.01589    0.16011  
C -4.24248  -2.10298  -0.0500625  0.427557   0.772921  -0.463639 
N -5.54042  -2.65506  -0.232977  -0.674823   0.0531425  0.295603 
O -6.53249  -1.93348  -0.341733   1.1957    -0.353222   0.0926865
O -5.58531  -3.86744  -0.212219  -0.274552  -0.472763  -0.231378 
C -4.12652  -0.804597  0.448995  -0.10952   -0.711916  -0.729674 
C -2.89377  -0.21357   0.552061  -0.210051  -0.975913  -0.133773 
C  2.39613   0.778789 -1.24368   -1.26268   -0.504855   0.371593 
C  3.54682   1.48592  -1.20762    1.14711   -0.1777     0.645123 
H  6.69813   1.0254    1.37134    0.262945   0.135463  -0.36946  
H  7.56457   2.30757   0.509337   0.0724797 -0.824978  -0.181669 
H  7.38755   0.640587 -0.245375  -0.72908    0.88731    0.291381 
H  5.37347   3.70259   0.990622   0.155346   0.0487133 -0.433371 
H  6.64046   3.90843  -0.230297   0.51197   -0.279603  -0.097662 
H  5.01117   3.95041  -0.729872  -0.352337  -0.277508  -0.0560789
H  5.09084  -0.19635   1.28543    0.388616   0.0174028  0.17512  
H  3.05403  -1.38111   1.33233   -0.102165   0.454878  -0.398458 
H  0.769261 -1.67132  -0.268969  -0.812477  -1.37835    0.0506101
H -0.574946  0.890558  0.556831  -0.338899   0.162062  -0.131413 
H -1.00545  -2.84498  -0.565214   0.127325   0.261666  -0.193012 
H -3.19884  -3.83245  -0.832984  -0.0365169  0.508616   0.152829 
H -5.01785  -0.25588   0.62461   -0.566911   0.264624   0.382163 
H -2.86605   0.762972  0.952327   0.350772   0.794318   0.208157 
H  1.6297    1.10713  -1.96604    0.30372   -0.54375    0.506761 
H  3.74826   2.23439  -1.91634    0.0161187  0.902397  -0.717001 
36
Energy=-231.32588013 Properties=species:S:1:pos:R:3:forces:R:3
C  6.0509    1.68238   -2.89283    1.40913    0.169917   0.29724  
N  4.63085   1.79917   -3.03985    0.60233    0.167044  -0.246416 
C  4.27856   3.08332   -3.58696    0.272668   0.589943  -0.475481 
C  3.82488   1.06791   -2.22043   -0.556978  -0.561654   0.804668 
C  4.26438   0.565544  -0.989433  -0.374265  -0.206836   0.156317 
C  3.40303  -0.0531996 -0.0994288 -0.0516843 -0.458033   0.130751 
C  2.08734  -0.312894  -0.45826   -2.63704    2.74597    0.757302 
C  0.949634 -0.498384   0.593167   1.95318   -1.57051   -1.326    
C -0.262647 -0.0589963  0.936127  -1.49934   -0.0828494 -2.84311  
C -1.41517  -0.938784   1.4456     1.73649    1.69423    1.30506  
C -2.83589  -1.02908    1.25465    2.60043    0.763623  -1.49314  
C -3.60932  -1.54227    2.21987   -1.0435    -1.23458    1.6988   
C -3.03512  -2.00793    3.42694   -0.261929   0.696407  -0.750514 
N -3.86062  -2.5035     4.4733    -0.731896   0.338683   0.434334 
O -5.01805  -2.1012     4.59666    0.993097  -0.289327  -0.507611 
O -3.33494  -3.29273    5.23033    0.0030774 -0.234047   0.260601 
C -1.6562   -1.91421    3.6221    -1.00371   -0.204193   0.125815 
C -0.857143 -1.37674    2.64626   -1.48897   -1.12243    0.473255 
C  1.66561   0.0725572 -1.76453   -0.827876  -0.264306   1.03563  
C  2.50515   0.732598  -2.59214    1.29927    0.208189   0.0291082
H  6.5019    2.67737   -2.67264   -0.126335  -0.526489   0.119324 
H  6.44932   1.38182   -3.87948    0.131327  -0.14827    0.409783 
H  6.41043   0.978893  -2.08619   -0.526713   0.629768  -1.19418  
H  5.13242   3.48797   -4.186     -0.707068  -0.466039   0.381419 
H  3.40877   3.08046   -4.22099   -0.360087  -0.442398  -0.411273 
H  4.04295   3.82588   -2.82526    0.167471   0.11099    0.461125 
H  5.25858   0.715594  -0.63059    0.345566   0.182343   0.056927 
H  3.79483  -0.336848   0.887387  -0.351716   0.179653  -0.457552 
H  1.29413  -1.42295    0.982775  -0.453624  -1.35699    0.868409 
H -0.554358  0.916542   0.580378  -0.30492    0.191536  -0.287743 
H -3.29043  -0.7781     0.309789   0.17995    0.369103  -0.0746097
H -4.69434  -1.63716    2.08428    0.527922   0.0480569  0.12314  
H -1.27053  -2.15262    4.58169    0.278925  -0.387509   0.568109 
H  0.17975  -1.34737    2.84275    0.696242   0.25288    0.0326989
H  0.628502 -0.0690061 -2.11294    0.605547  -0.162891   0.505433 
H  2.21628   0.990115  -3.56851   -0.49497    0.381003  -0.967625 
36
Energy=-231.460408031 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7242    0.305979   1.95677   0.897991   0.257269   -1.29987   
N  5.40889  -0.0146527  2.42401   0.919498   0.654594    1.56404   
C  5.50888  -0.923913   3.53563   0.298464  -0.214794    0.692408  
C  4.33897   0.0527664  1.58348  -0.641675   0.0697354  -0.860763  
C  4.47329  -0.0157123  0.191302 -0.340463  -0.0638503   0.0615757 
C  3.37564  -0.0895061 -0.649289 -0.989218  -0.0818899  -0.69781   
C  2.08983   0.0330555 -0.140445 -3.42261   -0.928895    2.52014   
C  0.608353 -0.347795  -0.522865  2.13428    1.29605    -2.56779   
C -0.468211  0.433803  -0.420773 -1.06914    2.17209     0.622996  
C -1.75721   0.750038  -1.17247   1.00166   -3.56477     0.653474  
C -3.04241   0.484709  -0.588582  2.02116    1.08376     0.376951  
C -4.08969   0.205514  -1.375    -1.84307    0.153489   -1.39327   
C -3.94254   0.180003  -2.78258   0.136919  -0.0198314   0.830386  
N -5.03834  -0.161     -3.62214  -0.709577  -0.493512    0.30518   
O -6.16334  -0.300986  -3.14101   1.03725    0.27644    -0.167709  
O -4.77635  -0.342863  -4.79287  -0.197538   0.0332056  -0.410068  
C -2.69403   0.427793  -3.35541  -0.893478  -0.110573    0.366591  
C -1.61211   0.699957  -2.55856  -0.844103   0.155205    0.258258  
C  1.94675   0.241004   1.26278  -0.0114376  0.0214505  -0.23095   
C  3.02875   0.245236   2.0719    1.3545    -0.0597166   0.0113967 
H  6.73837   1.235      1.34145  -0.219453  -0.446067    0.455638  
H  7.00497  -0.514771   1.27114   0.736055   0.183213    0.202591  
H  7.50549   0.43898    2.76097  -1.10898   -0.276595   -0.717885  
H  6.44533  -0.718358   4.11225  -0.822627  -0.0579327  -0.439235  
H  4.68512  -0.881816   4.22712  -0.498622   0.413494    0.223933  
H  5.54276  -1.9705     3.23459   0.209753  -0.280917   -0.379801  
H  5.4217   -0.110762  -0.289531  0.452401   0.0231917   0.00734803
H  3.55549  -0.237979  -1.72324  -0.223858   0.0642238   0.509284  
H  0.607617 -1.13974   -1.22864  -0.192443  -0.708587   -0.733092  
H -0.463348  1.18405    0.3541    0.620291   0.502306    0.472013  
H -3.20945   0.596392   0.470656  0.349639  -0.283716    0.136644  
H -5.08349   0.019233  -0.948017  0.450327   0.0128297  -0.287565  
H -2.5857    0.277756  -4.40047   0.0437303  0.171375   -0.694048  
H -0.69759   0.896047  -3.04827   0.923213  -0.00539698 -0.0389853 
H  0.958875  0.314991   1.74823   0.660185   0.0669949  -0.532034  
H  2.93794   0.432213   3.1014   -0.219035  -0.0138817   1.18003   
36
Energy=-231.066595814 Properties=species:S:1:pos:R:3:forces:R:3
C  7.03056   0.0751121 -0.635923   0.457734   -1.00098   -1.17885  
N  6.04573   0.406006   0.350287   1.43326     0.5483    -0.297555 
C  6.63654   0.309349   1.65947   -0.599949    1.39316    1.16185  
C  4.72227   0.226176   0.0821622 -1.06333    -0.269229  -0.364327 
C  4.26967  -0.670902  -0.89318   -0.46211     0.0602496  0.305777 
C  2.92501  -0.953657  -1.06298   -1.19616    -0.208099  -0.10671  
C  1.96261  -0.252052  -0.349696  -1.93961     1.68897    3.41858  
C  0.464507 -0.384882   0.109871   0.730759   -1.17496   -3.2534   
C -0.486589  0.536076  -0.0561412 -0.877007    2.41792   -1.03058  
C -1.97244   0.623495  -0.415831   1.25389    -2.25496    2.78617  
C -2.92527   1.30273    0.41712    2.26806     0.184369  -1.13578  
C -4.19964   0.892528   0.447414  -2.49882    -0.508787  -0.614887 
C -4.61936  -0.202278  -0.345556   1.06345     0.555478  -0.0350449
N -5.95486  -0.68842   -0.294402  -1.63135     0.386935   0.175838 
O -6.85981  -0.0645782 -0.849902   1.24087    -0.482645   0.43802  
O -6.13157  -1.68982    0.367621   0.0296162  -0.158182  -0.178115 
C -3.69602  -0.872222  -1.14986   -0.978967    0.488369   0.63827  
C -2.38574  -0.469636  -1.17677   -0.645761    0.620327   0.27904  
C  2.40782   0.761801   0.548447  -0.130516   -0.14021   -0.183539 
C  3.7272    0.976004   0.74538    1.2771     -0.388895  -0.415559 
H  6.56666  -0.343304  -1.55875    0.421188    0.549919   0.54284  
H  7.62094  -0.7489    -0.194318   0.312003    0.282369  -0.585702 
H  7.70606   0.917106  -0.966933  -0.717313   -0.589273   0.672778 
H  6.26044   1.14275    2.30419    0.235046   -0.542339  -0.288708 
H  6.42879  -0.61558    2.16925   -0.50135    -0.649115   0.172093 
H  7.72442   0.369556   1.66254   -0.113201    0.365677  -0.440387 
H  4.93595  -1.25352   -1.49012    0.289155   -0.19495   -0.13594  
H  2.64796  -1.73827   -1.78089    0.00498268  0.400656   0.387791 
H  0.185839 -1.40275    0.217549  -0.402585   -0.930312   0.0460825
H -0.175298  1.56816   -0.091267   0.795061    0.469099  -0.209697 
H -2.66053   2.20007    0.952901   0.358043   -0.188556   0.23166  
H -4.94596   1.41111    1.06282    0.336058   -0.285125  -0.272968 
H -4.00939  -1.76344   -1.63353   -0.201208   -0.439926  -0.56042  
H -1.73694  -1.00305   -1.81641    0.81561    -0.320001  -0.233762 
H  1.70814   1.34027    1.17523    0.349936   -0.409375  -0.643089 
H  4.06572   1.74312    1.37784    0.287408    0.724114   0.908243 
36
Energy=-232.042294934 Properties=species:S:1:pos:R:3:forces:R:3
C  6.99464  -0.233143    0.640831   0.715331  -0.0884379   1.07629    
N  6.08307   0.130519   -0.402751   0.906901  -0.237932    0.335034   
C  6.58651   1.26134    -1.13764    0.202944  -0.153737   -1.36155    
C  4.7614   -0.164024   -0.253737  -1.23371   -0.20166     0.344604   
C  4.17747  -0.378311    1.00085   -0.178054  -0.00131474 -0.089588   
C  2.8109   -0.536317    1.1571    -0.116626  -0.377816   -0.000787697
C  1.98017  -0.616573    0.0477346 -0.697405   2.85065    -0.541067   
C  0.474863 -0.361082    0.203561   1.5693    -1.67522    -0.536635   
C -0.476429  0.563009    0.0572522  1.86553   -1.7275     -1.22425    
C -1.88378   0.133415   -0.0122811 -0.422296   1.12062     0.34762    
C -2.63233  -0.756611   -0.855241   2.84019    0.644279    0.995489   
C -3.96668  -0.808733   -0.755174  -2.45555   -0.171344    0.687369   
C -4.64722   0.00126193  0.185223   0.870069   0.675486   -0.538457   
N -6.06807   0.01227     0.246825  -0.905273   0.338634    0.376335   
O -6.695     1.06537     0.367791   1.06206   -0.884905   -0.120785   
O -6.58657  -1.08456     0.225843  -0.32148   -0.215067   -0.233152   
C -3.92604   0.87496     1.00062   -0.794452  -0.283287   -0.809296   
C -2.56096   0.946849    0.895762  -1.20076   -0.796592   -0.432122   
C  2.58293  -0.536711   -1.24186   -1.67294    0.146118    0.414811   
C  3.91013  -0.318054   -1.36903    1.10503    0.0159321   0.935145   
H  7.09109   0.594439    1.3809    -0.0160479 -0.335877   -0.0460231  
H  7.9876   -0.329231    0.164018  -0.318809  -0.331036    0.351606   
H  6.74216  -1.16396     1.22791    0.121247   0.869327   -1.00868    
H  6.89501   0.940973   -2.16422   -0.135252   0.22325     0.499436   
H  5.88016   2.06618    -1.24646   -0.711519   0.139185   -0.0828316  
H  7.45278   1.73574    -0.677607   0.0668325 -0.359109    0.227376   
H  4.73732  -0.336405    1.90888    0.458559   0.0934386   0.221395   
H  2.4114   -0.604273    2.17864    0.0681585  0.0808427  -0.611873   
H  0.195003 -1.36407     0.406023  -1.35327   -0.969672    0.161075   
H -0.157504  1.58458    -0.0769541 -0.53089    0.163215   -0.0932419  
H -2.13734  -1.45774    -1.50775    0.280678   0.257343   -0.156662   
H -4.55378  -1.49652    -1.37719    0.235278   0.379065    0.295836   
H -4.46977   1.55819     1.6039    -0.354798   0.265993    0.610458   
H -2.06774   1.61285     1.54982    0.635647   0.481429    0.313365   
H  1.98842  -0.559105   -2.17088    0.0757197 -0.137199    0.772496   
H  4.36962  -0.292362   -2.3131     0.339653   0.202894   -1.07873    
36
Energy=-232.037838306 Properties=species:S:1:pos:R:3:forces:R:3
C  5.50408    3.79392  -1.27411    0.953375  -0.0973395  1.0149   
N  4.20602    3.49159  -1.79917    0.861305   0.793798  -0.593471 
C  3.5578     4.7055   -2.22229   -0.738403   0.378749   0.374549 
C  3.55376    2.36429  -1.39977   -0.403229  -1.06031    0.567821 
C  3.84248    1.71907  -0.190962  -0.313972  -0.170692  -0.0248369
C  3.08262    0.65986   0.27547    0.168652  -0.179741  -0.123743 
C  2.07719    0.114557 -0.511308  -1.72929    1.54295    0.915136 
C  1.04463   -0.787503  0.1412     1.22717   -0.054641  -1.47144  
C -0.0852123 -0.764216  0.850576   1.26097    0.354233  -2.52333  
C -0.873245  -2.00491   0.978202  -0.583933   0.418181   1.02569  
C -1.52742   -2.89862   0.0636602  2.19604    2.16725    0.187919 
C -2.32128   -3.87064   0.530747  -1.06536   -1.96522    1.15529  
C -2.51343   -4.03189   1.92382    0.430345   0.465402  -0.732997 
N -3.38815   -5.03049   2.4335    -0.602707  -0.927193  -0.480581 
O -3.48058   -6.11677   1.86066    0.318052   1.11453    0.321143 
O -4.04798   -4.7192    3.40305    0.0220547 -0.0952953  0.282907 
C -1.88784   -3.16067   2.81708   -0.868532  -0.554276  -0.494709 
C -1.08494   -2.15294   2.34862   -0.805861  -1.24807   -0.40785  
C  1.86493    0.677432 -1.80393   -1.0739    -1.23976    0.975476 
C  2.57535    1.75175  -2.21204    1.15695    0.751476   0.585286 
H  5.80627    3.07153  -0.481179  -0.0342159  0.440589  -0.783964 
H  5.39407    4.77036  -0.76714    0.744601  -0.196278  -0.110213 
H  6.34954    3.82554  -2.02178   -1.05249    0.0697936  0.41301  
H  3.90553    5.55465  -1.5822    -0.340402  -0.446643  -0.42305  
H  3.72785    4.98095  -3.24881    0.539983  -0.0337043 -0.578105 
H  2.47208    4.6673   -2.1395    -0.12266   -0.330425   0.262449 
H  4.59839    2.06611   0.478274   0.257623   0.258449   0.194785 
H  3.30615    0.263805  1.27594   -0.262602   0.136706  -0.553899 
H  1.42934   -1.71949  -0.188497  -0.407849  -1.58445   -0.162483 
H -0.411239   0.191048  1.23072   -0.474322  -0.229563   0.200804 
H -1.3215    -2.86601  -0.994118  -0.0211821  0.413867  -0.0515938
H -2.81402   -4.57497  -0.151732   0.192326   0.327846   0.378588 
H -2.14938   -3.22566   3.84362    0.0590472 -0.242145   0.721944 
H -0.624844  -1.53598   3.07132    0.408996   0.678173   0.318654 
H  1.06481    0.322434 -2.47536    0.477265  -0.110305   0.610576 
H  2.45159    2.15243  -3.17496   -0.373833   0.454052  -0.990674 
36
Energy=-232.635059486 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63769  -0.432308  1.83643    0.648742    0.814612   0.604421 
N  5.90235  -1.09862   0.803159   0.587631   -0.255542   0.416783 
C  6.74357  -1.35251  -0.337091   0.478691   -0.861023  -0.0404235
C  4.55336  -0.921401  0.735318  -1.2133      0.397665  -0.0253722
C  3.91342   0.189189  1.29919   -0.149329    0.0614378 -0.180177 
C  2.56495   0.436065  1.10543    0.0698801  -0.0341262  0.166022 
C  1.76775  -0.488938  0.445051   0.131655    0.839981  -1.14257  
C  0.366687 -0.136473  0.105681  -0.55417    -0.685247   0.328239 
C -0.282754  0.909943 -0.407688   1.121       1.39612   -0.1306   
C -1.68012   1.296    -0.745111  -0.396267   -2.2991     1.58795  
C -2.58281   1.55091   0.342656   1.93389     0.324975  -0.906661 
C -3.90537   1.48098   0.144841  -2.41394     0.386148  -0.581348 
C -4.42325   1.16716  -1.13457    0.784877   -0.612983  -0.0505693
N -5.82124   1.01191  -1.34543   -0.54021     0.0690796 -0.515701 
O -6.25612   0.413971 -2.33034    0.792584    0.454773   0.877293 
O -6.52443   1.55992  -0.522318  -0.506744   -0.0433057  0.23263  
C -3.55093   0.909252 -2.19327   -0.636773    0.102478   0.830815 
C -2.19504   0.963599 -1.99777   -0.124794    0.55572    0.723557 
C  2.38354  -1.68995  -0.0144624 -1.69135     0.596211  -0.26421  
C  3.71343  -1.88019   0.129091   0.993501    0.79542    0.554593 
H  6.87485   0.614173  1.53555   -0.0438264  -0.226161   0.213296 
H  7.60996  -0.954199  1.90641   -0.412761    0.177767   0.352964 
H  6.14279  -0.37308   2.84954    0.327836   -0.433264  -1.22171  
H  7.45556  -2.18489  -0.109312  -0.420385    0.45727   -0.0925243
H  6.20918  -1.61745  -1.23306   -0.605078   -0.28846   -0.088265 
H  7.34269  -0.492945 -0.635952   0.112795    0.379526   0.291046 
H  4.44449   0.951514  1.82507    0.480367    0.158043   0.176827 
H  2.14963   1.37558   1.49605    0.0783422  -0.574712  -0.263084 
H -0.186103 -0.98723   0.415407  -1.17021    -0.785006  -0.122917 
H  0.300109  1.78545  -0.646609   0.813926    0.256702  -0.186936 
H -2.22289   1.89103   1.30033    0.30702    -0.339468   0.0248681
H -4.61066   1.69148   0.959033   0.255088   -0.177487  -0.425855 
H -3.96315   0.5541   -3.1045    -0.246553    0.016579  -0.670223 
H -1.58497   0.77615  -2.83878    0.798434   -0.277218  -0.422113 
H  1.82608  -2.45852  -0.576209   0.00846258  0.583884   0.515503 
H  4.17115  -2.77551  -0.174152   0.400971   -0.931293  -0.56555  
36
Energy=-232.796818023 Properties=species:S:1:pos:R:3:forces:R:3
C  6.37628  -1.15797   -2.26691   1.06814    0.819051   0.066253   
N  5.0604   -1.64801   -2.5511    0.872527  -0.671426  -0.219045   
C  4.92025  -1.91683   -3.95856  -0.696792   0.665257  -0.641309   
C  4.03333  -1.32516   -1.71642  -0.729075   0.447044   0.742115   
C  4.0702   -0.201653  -0.881399 -0.300165   0.148507   0.00601143 
C  2.97042   0.200178  -0.142557  0.233405  -0.0149077  0.000389797
C  1.82313  -0.58064   -0.10658  -0.47138    0.625654  -0.433995   
C  0.611632 -0.0961137  0.586503  0.856884  -1.18821   -0.375362   
C  0.024305  1.09018    0.753988  0.0947523 -1.79419   -0.955091   
C -1.25899   1.16023    1.46237   0.0948775  1.0509    -0.0661049  
C -2.50274   0.452878   1.3367    2.82235   -0.152101  -0.553739   
C -3.5685    0.842073   2.04797  -1.75147    0.776767   1.51622    
C -3.47628   1.94225    2.93379   0.669557   0.0815146 -0.325188   
N -4.60848   2.42092    3.64935  -0.318342  -0.238499   0.874557   
O -4.47964   2.94858    4.75465   0.29656   -0.317523  -1.18621    
O -5.68074   2.20712    3.12317  -0.454973   0.0901462 -0.0500813  
C -2.27293   2.63938    3.05318  -0.915803  -0.29933   -0.114028   
C -1.18002   2.25833    2.31836  -1.34608   -0.312186   0.346852   
C  1.82454  -1.79951   -0.846258 -1.26299    0.721666   0.87833    
C  2.8851   -2.13926   -1.61123   1.14205    0.649601  -0.295536   
H  6.36505  -0.055193  -2.10675   0.168756  -0.453305  -0.0568569  
H  6.96176  -1.32317   -3.19021   0.159482  -0.0632476  0.804529   
H  6.90191  -1.60877   -1.3751   -0.780587   0.161617  -0.887929   
H  5.39927  -1.09102   -4.54187  -0.391331  -0.434959   0.231654   
H  5.35226  -2.84431   -4.29277   0.556524  -0.514895   0.222094   
H  3.88325  -1.97952   -4.28688  -0.22326    0.227029   0.311495   
H  4.90982   0.456537  -0.84203   0.42897    0.0909945 -0.0954827  
H  3.03918   1.14422    0.41586  -0.166164  -0.576722  -0.225188   
H  0.200926 -0.948912   1.06541  -1.02785   -0.61636    0.382191   
H  0.506573  1.94789    0.3123   -0.383357   0.312264   0.220948   
H -2.57693  -0.448348   0.749635  0.214176   0.117144  -0.305364   
H -4.52158   0.302051   1.97969   0.425831   0.329465   0.0473718  
H -2.2684    3.5329     3.62591   0.0907676  0.420426   0.623937   
H -0.292774  2.812      2.46278   0.784866   0.306312  -0.184623   
H  0.940988 -2.45828   -0.895216  0.432294   0.528296   0.389116   
H  2.91083  -3.05087   -2.13216  -0.193138  -0.921795  -0.692929   
36
Energy=-232.171504257 Properties=species:S:1:pos:R:3:forces:R:3
C  3.99081   -0.535857   -5.02997   1.27916    0.673805  -0.487361 
N  2.69557   -0.967581   -4.59673   0.717353   0.317523  -0.797528 
C  1.75047   -0.851159   -5.67635  -1.14215   -1.38768   -0.0996634
C  2.37823   -0.864577   -3.27595  -0.224645   0.283891   1.09991  
C  3.04132    0.015244   -2.41159  -0.339897   0.140059   0.302308 
C  2.62217    0.218525   -1.1078    0.209343  -0.0332968 -0.123216 
C  1.59734   -0.548263   -0.570203 -0.555311   0.95197   -0.0118071
C  1.06806   -0.238146    0.776136 -0.277933  -0.873483   0.410715 
C  0.80271    0.869561    1.47103  -0.435466   2.58978   -0.234907 
C  0.0904817  1.2988      2.75408   1.99637   -2.86224   -0.265175 
C  0.773685   2.01011     3.79827  -0.453001  -0.0157256 -2.48852  
C  0.38414    1.86623     5.07136  -1.27063    0.150284   2.15167  
C -0.706072   1.02408     5.39663   0.649056  -0.576325  -0.766662 
N -1.07876    0.802685    6.75119  -0.482365  -0.520831   0.686093 
O -1.3432    -0.326516    7.16553   0.32262    0.990441  -0.833116 
O -1.16313    1.80743     7.42623   0.15621    0.180234   0.391213 
C -1.36794    0.322991    4.38732   0.492173   0.414472   0.903531 
C -0.967544   0.451713    3.08244   0.126564   0.748086   0.671105 
C  1.00543   -1.54416    -1.40123  -0.442792   0.496485   1.67136  
C  1.3869    -1.68086    -2.69011   0.900315   0.708572  -0.774709 
H  3.89674    0.2159     -5.84722   0.178553  -0.197549   0.553814 
H  4.48499   -1.41486    -5.48351   0.20165    0.320871   0.262437 
H  4.64916   -0.0721986  -4.2385   -0.719712  -0.847278  -0.891443 
H  1.108     -1.76625    -5.71523   0.309035   0.567707  -0.0150738
H  1.098      0.00150329 -5.60032  -0.438884   0.529134   0.439023 
H  2.20901   -0.741234   -6.65857   0.357114  -0.343904   0.251145 
H  3.84089    0.644042   -2.73565   0.225774   0.2176    -0.253181 
H  3.12923    0.993578   -0.516232 -0.363624  -0.496109  -0.193378 
H  0.931594  -1.18349     1.23765  -0.697939  -0.808887   0.872655 
H  1.01914    1.81432     0.997837  0.484328   0.31748   -0.74881  
H  1.5392     2.7351      3.57305   0.269887  -0.29156   -0.252712 
H  0.881526   2.41647     5.88036  -0.243993  -0.32727   -0.334556 
H -2.09567   -0.394842    4.67286  -0.649626  -0.300561   0.139012 
H -1.51619   -0.0891943   2.36062  -0.0927883 -0.423543  -0.797032 
H  0.164651  -2.17119    -1.05924   0.639047   0.415645   0.158605 
H  0.982483  -2.43373    -3.30061  -0.683789  -0.707803  -0.595748 
36
Energy=-232.914839812 Properties=species:S:1:pos:R:3:forces:R:3
C -5.39309   0.29998    -4.02535  -0.694695    0.207172  -0.263491 
N -5.11025  -0.578483   -2.92649  -1.85501    -0.698082  -2.11937  
C -6.23798  -1.40528    -2.50857   0.565676    0.235842  -0.999782 
C -4.0694   -0.366917   -2.09312   1.95321    -0.0624693  2.00286  
C -2.94449  -1.23255    -2.1076   -0.580803    0.0183994  0.274512 
C -1.8617   -1.02253    -1.26506  -1.31197     0.350007   0.315166 
C -1.93075  -0.00830972 -0.292876  0.906791    0.448863   0.0742773
C -0.825452  0.400266    0.572884  0.00303213 -0.348734   0.780444 
C  0.390484 -0.186118    0.706116 -0.173633   -0.069908  -0.533231 
C  1.51433   0.176106    1.52879   0.0963927   0.824353   1.26225  
C  1.51222   1.348       2.35099  -1.08327    -0.965118  -0.727376 
C  2.50416   1.53689     3.26826   0.4718      0.253405  -0.0768664
C  3.59951   0.661397    3.33575  -0.256196    0.111355   0.688272 
N  4.56936   0.864882    4.38666   0.934121   -0.681816   0.0777219
O  4.62363   1.9633      4.91707  -0.126267   -0.460788  -0.176861 
O  5.31743  -0.0832364   4.68491  -1.10768     1.20051   -0.518886 
C  3.65895  -0.46814     2.52907   0.12946     0.14295    0.23181  
C  2.6119   -0.692941    1.66511  -0.177279   -0.522263  -1.07753  
C -3.07255   0.795241   -0.208003  0.121357   -0.711972  -1.09089  
C -4.10326   0.630675   -1.09934   0.520528   -0.505644  -0.692056 
H -4.8734    1.25197    -3.94548  -0.00824111  0.0966748  0.112435 
H -6.50317   0.487094   -4.13307   1.12265    -0.0764565  0.123932 
H -5.02371  -0.218155   -4.91142  -0.17617     0.242371  -0.525194 
H -6.67422  -0.86174    -1.73407  -1.50502     0.770418   1.56871  
H -7.01541  -1.60601    -3.29373   1.21683     0.0535842  0.539361 
H -5.8046   -2.26995    -2.07088  -0.00827807 -1.22159    0.0774737
H -3.00875  -2.11883    -2.7442    0.27121     0.473244   0.0401961
H -1.05737  -1.71139    -1.27062   0.642077   -0.284511  -0.104139 
H -1.11715   1.20273     1.27355   0.361006   -0.29985   -0.540045 
H  0.614168 -1.06517     0.11664  -0.17429    -0.0416034 -0.259179 
H  0.593967  1.9537      2.27337   0.913045   -0.0302925  0.27664  
H  2.49976   2.3825      3.93113  -0.0424022   0.165628   0.152087 
H  4.52797  -1.10988     2.66178  -0.377599   -0.0392365 -0.275684 
H  2.61212  -1.56127     0.988678  0.176565    0.289409   0.508476 
H -3.13433   1.57684     0.491856  0.00546806  0.664002   0.828693 
H -4.93098   1.28706    -1.06651  -0.752415    0.472148   0.0452718
36
Energy=-230.011353188 Properties=species:S:1:pos:R:3:forces:R:3
C -2.07376  -5.20224   2.41955    0.327326   0.137728   0.48883   
N -2.8089   -3.96959   2.41831   -1.18567   -1.40881    0.79427   
C -4.26221  -4.1201    2.3936     0.59462    0.719618  -0.506808  
C -2.2791   -2.79912   2.00366    1.05055    2.82192   -0.831433  
C -2.00108  -1.76234   2.9325    -0.455553  -0.548865  -0.659968  
C -1.44638  -0.557411  2.52402   -0.120294   0.475258  -1.597     
C -1.27027  -0.309547  1.15067    0.473132   0.130282  -4.20556   
C -0.613003  0.498492 -0.183173   0.982377   2.19804    4.69358   
C -1.1131    1.42273  -1.04095    0.22799   -0.940031   0.930146  
C -0.36966   2.54023  -1.57928    0.684883   0.0635645 -1.40664   
C  1.04782   2.65331  -1.74451   -1.33489   -1.41978    0.485614  
C  1.56701   3.67761  -2.48091    0.0799907  0.744777   0.186512  
C  0.741295  4.69803  -2.97866    0.353792  -0.455059  -0.343325  
N  1.34071   5.70848  -3.819     -0.224446   0.719738  -1.23703   
O  2.1927    6.43744  -3.33574   -0.344254  -0.612996  -0.169833  
O  0.941673  5.79778  -4.99386    0.374031  -0.268325   1.8427    
C -0.636496  4.64592  -2.80805    0.397703   0.251095  -0.234626  
C -1.15717   3.56493  -2.13453   -0.854916  -0.117627   0.510655  
C -1.62468  -1.28941   0.217461  -0.760883  -1.75096    1.81642   
C -2.09668  -2.50783   0.637714   0.131297  -0.390736   0.978289  
H -2.16014  -5.74229   1.47953   -0.0845153 -0.356997  -0.249514  
H -2.37357  -5.88284   3.27147    0.198699   0.78664   -0.781777  
H -1.03361  -4.89843   2.54523    0.0940063 -0.354594   0.110248  
H -4.48435  -4.14805   3.41118   -1.23509    0.0465918  1.90199   
H -4.87301  -3.31068   1.91097    0.974266  -0.796891   0.103345  
H -4.42942  -5.09799   2.01571   -0.744967  -0.660724  -0.833826  
H -2.32562  -1.92052   3.96426    0.482892   0.108911  -0.330693  
H -1.29118   0.211259  3.23575    0.334039   0.540667   0.491566  
H  0.467606  0.50342   0.0453663 -0.385316   0.189794  -0.346348  
H -2.13738   1.32543  -1.37507   -0.191448   0.39146    0.440774  
H  1.61774   1.7868   -1.36975    0.0386735  0.834054  -0.325039  
H  2.62318   3.75788  -2.66126    0.221503  -0.0759863 -0.00889249
H -1.20765   5.46162  -3.24742   -0.17759   -0.412044   0.245254  
H -2.23934   3.47831  -1.95297    0.520312   0.230982  -0.331066  
H -1.47566  -1.13679  -0.811625  -0.151042  -0.115422  -1.06544   
H -2.29832  -3.26272  -0.0739814 -0.291208  -0.705271  -0.555379  
36
Energy=-228.776481481 Properties=species:S:1:pos:R:3:forces:R:3
C -3.52756   -3.69313   3.63878    0.86493    -0.690099   -0.629188  
N -4.05752   -3.18666   2.40475   -1.53153    -0.519557    0.661158  
C -4.86138   -4.10373   1.59995    0.319234    1.07669     0.0186236 
C -3.52625   -2.10689   1.79278    1.05633     2.54403    -1.61185   
C -4.22627   -0.872243  1.76922    0.308678   -0.766134   -0.411784  
C -3.68918    0.249951  1.15389    1.18385    -0.117463   -0.957978  
C -2.48674    0.132558  0.433536   4.34183    -1.0273     -1.45731   
C -0.917764   0.741528 -0.0787409 -3.27758     4.5367      0.323142  
C -0.0410318  0.708723 -1.11332    1.63742    -0.950054    0.934083  
C  1.17636    1.57427  -1.51052   -2.53373     1.01191    -0.190362  
C  1.56646    1.52387  -2.88698   -1.16328    -1.03872     1.32585   
C  2.0769     2.63586  -3.49024    0.897426    0.343686    0.0618388 
C  2.34377    3.79875  -2.75046   -0.389798   -0.0908394  -0.385811  
N  2.80182    4.97847  -3.44703    1.18001     0.323204   -1.09682   
O  2.11101    5.98441  -3.40593    0.367556   -0.653187    0.290254  
O  3.8655     4.89742  -4.08696   -1.60234    -0.102417    0.96805   
C  2.01478    3.87655  -1.40292    0.334266    0.187158   -0.353685  
C  1.42421    2.77675  -0.824164  -0.0347725  -0.615897    1.12165   
C -1.83159   -1.10183   0.372952  -1.70386    -1.4516      1.25731   
C -2.33033   -2.18489   1.05277   -0.822381    0.0300257   0.86578   
H -3.83573   -3.12872   4.51583   -0.0189496   0.29453    -0.0271227 
H -2.39829   -3.74033   3.60147   -0.884139   -0.0156815   0.18935   
H -3.93144   -4.70303   3.72254    0.322658   -0.0557879   0.360349  
H -5.54506   -4.44819   2.30671   -1.77644    -0.880827    0.823155  
H -5.42527   -3.67383   0.729092   1.03695    -0.137214    0.855978  
H -4.2236    -4.91965   1.36639    0.422619   -0.957286   -1.10542   
H -5.24088   -0.869435  2.17597    0.510444    0.249393    0.0338892 
H -4.25588    1.14381   1.11676   -0.269254    0.767738    0.13276   
H -1.02316    1.67015   0.509927   0.993028   -0.00824995 -0.21238   
H  0.166778  -0.23867  -1.59239   -0.824098   -0.219357   -0.599645  
H  1.27546    0.59551  -3.40618    0.429174    0.742373   -0.0664948 
H  2.33163    2.63915  -4.53407    0.00846846 -0.076181   -0.220524  
H  2.22925    4.82208  -0.908343  -0.225338   -0.408737    0.203035  
H  1.158      2.77309   0.243858   0.0488067   0.285716   -0.574223  
H -0.91787   -1.20597  -0.135769   0.426511   -0.738205   -0.529768  
H -1.79119   -3.09394   1.05307    0.367293   -0.872358    0.00410608
36
Energy=-231.203241439 Properties=species:S:1:pos:R:3:forces:R:3
C -6.15157   -2.62174   0.893801   -0.522295   -0.127511    0.0991052  
N -4.89849   -3.17121   0.461232   -1.69894    -1.85366     0.519273   
C -4.77541   -4.61915   0.613992    0.745903    0.898187    0.395364   
C -3.77496   -2.42658   0.38482     2.6871      1.40636    -0.307687   
C -3.21172   -2.09548  -0.875372   -0.00466049 -0.769117    0.471175   
C -2.06343   -1.32178  -0.971477   -0.427854   -0.846527    1.08069    
C -1.37413   -0.961857  0.200647   -1.46555     3.27761    -0.584355   
C -0.480354   0.267894  0.175879    1.99641    -1.94402    -0.0138267  
C -0.302085   1.42792  -0.504306    1.08294    -1.15049    -2.48758    
C  1.02393    2.10174  -0.953077   -1.60095     0.954183    2.94452    
C  1.00505    3.3177   -1.70835    -1.3661     -1.50012     0.567668   
C  1.96164    4.26635  -1.49383     0.684684   -0.00414925 -0.275842   
C  3.04093    4.01915  -0.630791   -0.318962    0.55896    -0.0354564  
N  3.98429    5.08457  -0.382404   -0.184333    1.27585     0.175323   
O  5.15249    4.8004   -0.169402   -0.682452   -0.0725236  -0.0691894  
O  3.54414    6.24804  -0.372216    0.499885   -1.68984    -0.202631   
C  3.11706    2.8359    0.0932693   0.50019     0.160513   -0.40064    
C  2.10275    1.92039  -0.0689168   0.128153   -1.17887    -0.0638746  
C -1.8698    -1.35881   1.44698    -0.35888    -0.0580104  -1.0073     
C -3.04975   -2.05461   1.53357    -0.146762   -0.0736367  -1.03168    
H -6.03051   -1.86368   1.66415    -0.0539775   0.133767    0.283153   
H -6.85735   -3.4236    1.26497     0.776002    0.979743   -0.397698   
H -6.57524   -2.14534   0.00860633 -0.514858    0.172974    0.0684155  
H -4.68037   -4.93195  -0.375308    0.49872    -1.31649    -1.73411    
H -3.91166   -5.02352   1.20697    -0.796952    0.636905   -0.13826    
H -5.735     -4.93114   0.943972   -0.369378   -0.773085    0.692012   
H -3.66885   -2.5504   -1.75795     0.053676    0.477428    0.243057   
H -1.64486   -1.12882  -1.92493     0.212309    0.441744   -0.588201   
H  0.363042  -0.156594  0.748997    0.324129    0.953772   -0.0175157  
H -1.07854    1.76272  -1.17905    -0.435843    0.0205359   0.203005   
H  0.0993063  3.45522  -2.32219     0.769554    0.295606    0.179898   
H  1.94232    5.20762  -2.01162    -0.0879899   0.188966   -0.0967081  
H  3.97088    2.73329   0.760422   -0.352307   -0.282908   -0.0649521  
H  2.11812    0.957594  0.464327    0.105812    0.716022    0.000865415
H -1.3867    -1.07742   2.3369      0.628248    0.380563    0.823379   
H -3.44725   -2.29107   2.4839     -0.304658   -0.288741    0.770607   
36
Energy=-231.796415919 Properties=species:S:1:pos:R:3:forces:R:3
C -0.134954  -4.96991   2.67152   0.689215    0.603255  -0.259803 
N -1.19356   -4.00966   2.80413  -0.20328    -2.03482    1.46358  
C -2.37888   -4.51416   3.49376   0.141409    0.574423  -0.939174 
C -1.31922   -2.9321    2.00056  -0.50017     2.56285   -1.5915   
C -1.07822   -1.62565   2.50062  -0.54575    -0.554755   0.066833 
C -1.1924    -0.508526  1.68489  -0.697331   -1.31931   -0.129283 
C -1.67512   -0.659323  0.372341  2.43045     0.561207  -0.438065 
C -1.47605    0.426845 -0.619631 -1.8332      0.396371   0.226648 
C -0.753959   1.57457  -0.657332 -2.87338    -0.485829   1.0832   
C -1.22343    2.70804  -1.54692   2.26021     0.486115  -0.504713 
C -1.83497    3.97363  -1.27551   0.707254   -2.20939    1.43285  
C -1.63107    5.02305  -2.12295  -0.145458    0.153987  -0.74408  
C -0.930893   4.85105  -3.32752   0.0582196   0.424411   0.484415 
N -0.679308   6.01058  -4.15148   0.312854    1.291      0.228829 
O -0.627971   5.87304  -5.36361  -0.00582468 -0.146482   0.727872 
O -0.499365   7.0965   -3.57192  -0.429815   -1.63445   -0.698919 
C -0.353259   3.62859  -3.64701  -0.316365    0.464975  -0.49957  
C -0.495199   2.59895  -2.74536  -0.279834   -0.780236  -0.4454   
C -2.0026    -1.9328   -0.104754  0.519       0.392604   0.948512 
C -1.80887   -3.0391    0.684235  0.392332    0.509195   0.82164  
H -0.494168  -5.96557   2.4218   -0.03888    -0.209767   0.0253146
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H  0.455676  -4.59894   1.83273   0.459854   -0.279538   0.0957368
H -2.35533   -3.97137   4.38281  -0.745974    0.894889   1.9359   
H -3.38159   -4.37214   3.00838   1.06502    -0.270277  -0.0153534
H -2.13448   -5.51752   3.73987  -0.476174   -1.02291    0.0246378
H -0.888446  -1.53219   3.57306   0.261397    0.0373888 -0.476856 
H -1.04774    0.455066  2.09971   0.300506    0.665268   0.110995 
H -2.31241    0.292069 -1.32837   0.631527    0.483814  -0.266426 
H -0.0350481  1.76573   0.128077  0.0760786   0.237402  -0.266486 
H -2.32113    4.03887  -0.287844  0.0938651   0.350649  -0.754584 
H -2.0379     5.99593  -1.91689  -0.0826644   0.163434   0.123577 
H  0.195343   3.5856   -4.58607  -0.0496968  -0.307274   0.304816 
H -0.0749941  1.60288  -2.95228   0.0369412   0.691357  -0.0432965
H -2.33824   -2.07227  -1.09087  -0.372283    0.038512  -1.03044  
H -1.99773   -4.00101   0.28915  -0.228964   -0.808704  -0.263412 
36
Energy=-229.855810979 Properties=species:S:1:pos:R:3:forces:R:3
C -0.328367   5.38855   0.755645   1.01796   -0.0425673 -0.0554523 
N -0.490839   4.4669    1.84378   -0.557036   2.28039    0.692001  
C  0.0752274  4.86292   3.13009   -1.23718   -0.145488  -0.710463  
C -0.78115    3.16557   1.63187   -0.943886  -2.92837    0.00397122
C -2.06455    2.6501    1.95145    0.895846   0.0858527  0.607561  
C -2.38244    1.31739   1.72956    1.09832   -0.397714  -0.0936967 
C -1.37914    0.431894  1.29616    0.947095   0.443424  -5.25946   
C -1.45007   -0.74768   0.0578194 -2.31647   -0.71481    3.87801   
C -1.28352   -1.30954  -1.16557    0.0718645  1.99991    1.95018   
C -1.53813   -2.69295  -1.49476   -0.753069  -1.16764   -0.429434  
C -2.37755   -3.61101  -0.786312   0.438873   2.08791   -0.0493271 
C -2.69482   -4.81365  -1.34667    0.3888    -0.679787  -0.161394  
C -2.1106    -5.22161  -2.55625   -0.614003   0.256611   0.161857  
N -2.55006   -6.46904  -3.13698   -0.470954  -0.710514  -1.31129   
O -2.30215   -7.50715  -2.54396   -0.226956   0.741043  -0.142052  
O -3.1452    -6.42293  -4.2284     1.02451    0.189203   1.68089   
C -1.26077   -4.37539  -3.25756   -0.336727  -0.530559  -0.0504966 
C -1.01275   -3.13177  -2.72353    0.745623   0.731987   0.0476978 
C -0.0851395  0.909381  1.06341   -0.488435   1.40626    0.634613  
C  0.197051   2.24475   1.20863   -0.687513   0.301598   0.521895  
H -1.2019     5.46265   0.112064  -0.0845026 -0.235051  -0.0114882 
H  0.57491    5.11777   0.131428  -0.655648   0.345088   0.247175  
H -0.16734    6.3591    1.22695    0.0321989  0.0998529 -0.419817  
H  0.808765   5.54814   2.85084    1.41365    1.43849    0.132937  
H -0.632871   5.3608    3.84556    0.322659  -0.715299  -0.539298  
H  0.580243   4.01155   3.51371    0.115569  -0.70974    0.948506  
H -2.75723    3.32479   2.46123    0.0779486 -0.302394  -0.443636  
H -3.33452    0.95491   2.01881   -0.798315  -0.254044  -0.173841  
H -1.93497   -1.33329   0.859006   0.101601  -1.61018   -1.01834   
H -0.944594  -0.688663 -1.98404    0.289498  -0.050961  -0.0276415 
H -2.83488   -3.19422   0.126504   0.183628  -0.709154  -0.484392  
H -3.36183   -5.49999  -0.858301  -0.162867  -0.0683417  0.158733  
H -0.871287  -4.75631  -4.19981    0.0804394  0.459002   0.206886  
H -0.333609  -2.42529  -3.22474   -0.393346  -0.51449   -0.00143722
H  0.672851   0.271584  0.71244    0.660196  -0.732442  -0.347682  
H  1.16119    2.60345   0.966131   0.82062    0.352926  -0.14227   
36
Energy=-231.84702913 Properties=species:S:1:pos:R:3:forces:R:3
C -5.76705  -2.90197   -2.28779   0.969161    -0.944834  -0.292274   
N -5.05123  -1.68969   -2.56746  -1.95716     -0.597522  -1.47044    
C -5.15891  -1.20008   -3.93977   0.939015    -0.516743   0.803868   
C -4.01773  -1.28084   -1.80107   2.3832       1.33828    1.5784     
C -4.15363  -0.157435  -0.944066  0.129266    -0.392947  -0.613666   
C -3.10439   0.269015  -0.141782  0.771278    -0.469696  -0.977787   
C -1.84509  -0.344522  -0.269329  1.14753     -0.717751   0.344532   
C -0.526918 -0.126339   0.383148 -0.348168     1.30958    1.12631    
C -0.129509  1.06137    0.904208  2.41128      0.645191  -1.83249    
C  1.32377   1.4474     1.29253  -2.06961     -0.496543   1.98392    
C  1.75244   2.79391    1.52165  -1.83371     -1.1031    -0.916758   
C  2.66629   3.0596     2.49904   0.791935    -0.14344    0.109078   
C  3.28999   2.0185     3.2047   -0.444531     0.499009   0.0524854  
N  4.1928    2.36205    4.27874   0.100939     0.630437   1.46045    
O  5.34981   1.97625    4.22148  -0.812263     0.0814091 -0.120848   
O  3.73118   3.02096    5.22756   0.548538    -0.881385  -1.65448    
C  2.92984   0.694601   2.98629   0.718655     0.281982   0.0391657  
C  1.94736   0.444114   2.05609  -0.000460877 -0.787369  -0.814364   
C -1.67358  -1.39519   -1.17668  -1.65296      0.118308   0.126804   
C -2.73875  -1.86146   -1.90602  -0.807984     0.460109   0.419586   
H -6.5154   -2.80223   -1.50499   0.0706203    0.161269   0.260896   
H -5.05328  -3.73707   -2.01943  -0.720379     0.470956  -0.138362   
H -6.27788  -3.14547   -3.22041  -0.0863053   -0.517293   0.344016   
H -5.40819  -0.19842   -3.79794  -0.238287     2.11501   -0.370901   
H -4.25321  -1.25845   -4.6012   -0.615215    -0.391183   0.608633   
H -6.026    -1.68184   -4.31804  -0.331247    -0.347264  -0.978425   
H -5.08673   0.407935  -1.01153   0.291601    -0.331999   0.37931    
H -3.22474   1.13621    0.454038 -0.0499486    0.467581   0.6065     
H  0.135283 -1.00534    0.477072 -0.569835     0.600803  -0.257067   
H -0.708416  1.94838    0.684384 -0.26493     -0.0821967  0.280492   
H  1.17766   3.55281    0.965059  0.678763    -0.150094   0.481119   
H  2.96815   4.06588    2.72431  -0.0347015    0.239962  -0.000565748
H  3.44115  -0.0502908  3.5932   -0.35373     -0.0827242 -0.332825   
H  1.6332   -0.585713   1.82737   0.223743     0.515286   0.531316   
H -0.749122 -1.88662   -1.26828   0.943396    -0.343161  -0.129159   
H -2.61118  -2.69827   -2.53887   0.0724963   -0.637925  -0.636476   
36
Energy=-231.953187638 Properties=species:S:1:pos:R:3:forces:R:3
C -7.03303   0.823532  -0.317579   0.585742   0.487351    0.817191 
N -5.9121    0.798546  -1.21391   -2.40417    1.06772    -1.55347  
C -6.25154   0.587529  -2.61815    0.503181   1.21397     0.822896 
C -4.64337   0.580657  -0.807121   2.88769   -0.202931    0.5873   
C -3.68823   1.63057   -0.825297  -0.325394  -0.531264   -0.291073 
C -2.38295   1.42584   -0.400151  -0.273229  -1.21353    -0.489318 
C -1.96357   0.126588  -0.0616126  0.488403  -0.84797     0.736493 
C -0.662685 -0.40861    0.398439   1.4479     0.802623    0.0396096
C  0.532391  0.19055    0.168444   1.50013   -0.840159   -2.17041  
C  2.00832  -0.245157   0.21631   -1.38541    0.317066    2.88904  
C  2.92923   0.793366   0.566657  -1.72325   -0.242451   -0.546616 
C  4.05827   0.492053   1.27056    0.843875  -0.312969   -0.378297 
C  4.39795  -0.840745   1.5518    -0.133425   0.366825    0.36597  
N  5.55627  -1.10689    2.37293    1.47673    0.589443    0.0386583
O  5.41593  -1.78774    3.3767    -0.102979   0.193948   -0.754964 
O  6.63752  -0.594994   2.03184   -1.7171    -0.623618    0.371423 
C  3.54974  -1.88196    1.19606    0.547912   0.115899    0.0519651
C  2.37343  -1.55955    0.559169  -0.95638   -0.43195    -0.896357 
C -2.87223  -0.934923  -0.125896  -0.892198   1.32728    -0.0241577
C -4.18119  -0.706436  -0.469908  -0.110105   1.02156     0.0695436
H -7.86327   0.206804  -0.653857  -0.0945003  0.00508682 -0.123005 
H -7.40298   1.87344   -0.118294   0.264601  -0.865661   -0.195832 
H -6.64023   0.394763   0.605398  -0.388464   0.175012    0.388141 
H -7.1315    0.0329197 -2.55761   -1.77532   -0.895991   -0.535109 
H -6.44823   1.51567   -3.21903    0.494981  -0.625192    0.495412 
H -5.50818  -0.0581613 -3.01506    0.796475  -0.126686   -0.88575  
H -4.00102   2.57805   -1.27176    0.150501  -0.230049    0.505453 
H -1.68407   2.2187    -0.466833   0.499101   0.538105    0.199669 
H -0.692039 -1.35031    0.974901  -0.0268444  0.652641   -0.400479 
H  0.57439   1.02722   -0.516004  -0.6729     0.602703    0.263885 
H  2.56355   1.81234    0.356758   0.66127   -0.487509    0.274044 
H  4.74081   1.25859    1.5884     0.0899738  0.205949    0.0666099
H  3.87306  -2.88333    1.47417   -0.430457   0.130843   -0.221786 
H  1.67052  -2.34297    0.2371     0.406156   0.253001    0.422541 
H -2.58835  -1.90866    0.149345   0.378237  -0.928182    0.155091 
H -4.87263  -1.50555   -0.450676  -0.610745  -0.660918   -0.0943183
36
Energy=-232.06075371 Properties=species:S:1:pos:R:3:forces:R:3
C -6.5526    -1.97505   -0.387039   0.646629   0.129391   1.27563  
N -5.41123   -2.18219   -1.23281   -2.74814    0.566906  -1.73141  
C -5.55962   -3.26271   -2.20266   -0.563269   1.20851    0.357277 
C -4.18474   -1.7054    -0.93109    2.71756    0.936369   0.0943531
C -3.6304    -0.622342  -1.66229   -0.0435887 -0.75526   -0.186393 
C -2.37558   -0.11339   -1.35763   -0.567819  -1.38605    0.200036 
C -1.58567   -0.759426  -0.389522  -0.572524   2.60773    1.14988  
C -0.456045  -0.0123346  0.250063   1.88228   -1.18112   -0.83339  
C -0.0463974  1.27564    0.365811  -1.68195    0.390552  -1.21892  
C  1.14952    1.99474    0.771436   1.95998   -1.77389    1.3872   
C  1.77891    1.50004    1.95823   -0.784472  -0.411569  -1.06038  
C  3.04652    1.89543    2.27102    0.294631   0.464408   0.338912 
C  3.70223    2.87881    1.5135     0.368806  -0.576638   0.101822 
N  5.07572    3.18782    1.83671    0.515383   1.14751   -0.153735 
O  5.66352    2.45101    2.61285   -0.294016   0.309928  -0.387665 
O  5.58479    4.20323    1.32946   -0.839877  -1.45704    0.539899 
C  3.11117    3.41241    0.375061   0.220666   0.072037   0.387462 
C  1.86575    2.94572    0.0223576 -1.58173    0.228648  -0.63732  
C -2.08489   -1.884      0.275857  -0.328542   0.823627  -0.669195 
C -3.35848   -2.3294     0.0238171 -0.324017   0.750997  -0.688777 
H -7.48589   -1.83104   -0.926467   0.127473   0.139544  -0.266596 
H -6.39067   -1.10717    0.319677  -0.109326  -0.914323  -0.818062 
H -6.62736   -2.901      0.184849  -0.653451  -0.0739381  0.692873 
H -5.42615   -4.12465   -1.63272   -0.0468513 -2.23095    0.704698 
H -6.55545   -3.31951   -2.71868    0.997667   0.514987   0.396812 
H -4.72017   -3.18832   -2.84829    0.361148   0.0800765 -1.06114  
H -4.19452   -0.2688    -2.52927    0.128858   0.14675    0.490623 
H -1.97313    0.66673   -1.95004    0.266395   0.684299  -0.151114 
H  0.27163   -0.826815   0.414631   0.275893   0.683157   0.682196 
H -0.718596   2.0671     0.0625155 -0.866783  -0.142537  -0.420296 
H  1.22022    0.695706   2.4652     0.639649   0.629524   0.0390304
H  3.55984    1.50177    3.12892    0.106538  -0.127505   0.16705  
H  3.69646    4.14968   -0.171295  -0.434611  -0.194853  -0.0928421
H  1.34023    3.34415   -0.858922   0.50315   -0.172901   0.266101 
H -1.52347   -2.36546    1.02253    0.729739  -0.406475   0.720195 
H -3.74749   -3.13926    0.580442  -0.301477  -0.7099     0.385193 
36
Energy=-229.839260462 Properties=species:S:1:pos:R:3:forces:R:3
C -6.92652   0.430714 -0.901182   0.466065  -0.798837    -0.577857   
N -6.12014   0.170884  0.257564  -2.86228    0.129083     0.908702   
C -6.65331   0.696085  1.51125    0.191886  -1.40824     -0.577047   
C -4.81195  -0.155988  0.190928   2.82883   -1.00675      0.181457   
C -4.37791  -1.46902   0.511108  -0.167662   0.919674     0.118028   
C -3.0382   -1.82412   0.437088   1.17654    1.16563      0.0603809  
C -2.07685  -0.835383  0.160004   2.55968    3.20971     -0.991609   
C -0.55482  -0.270133 -0.354483   0.356406  -5.09609      1.11173    
C  0.50404   0.294175  0.278342   0.33929    1.72525     -1.68114    
C  1.93261   0.502096 -0.296038  -0.92219   -1.6878       1.57233    
C  2.91493   1.31613   0.353375  -2.13502   -0.318632     0.142555   
C  4.22748   0.944927  0.332233   0.380825   0.156823    -0.573313   
C  4.6519   -0.159636 -0.423168   0.300291  -0.000226575  0.69275    
N  6.03818  -0.554959 -0.331815   0.412699  -0.863455    -0.659089   
O  6.82141   0.210506  0.20803   -0.350957  -0.328655    -0.170829   
O  6.3708   -1.64607  -0.82814   -0.602809   1.47257      0.664898   
C  3.73479  -0.954655 -1.09917    0.309937   0.140226    -0.210853   
C  2.40392  -0.6187   -1.00326   -0.640929  -0.0333737   -0.896645   
C -2.48348   0.483257 -0.0690106 -2.5517    -0.537831     0.255019   
C -3.81755   0.806013 -0.072981  -0.859182  -0.733823    -0.142776   
H -7.4475    1.38415  -0.853362  -0.128681   0.0816386    0.0728271  
H -7.67327  -0.394542 -1.10165    0.586853   0.703237     0.195434   
H -6.20545   0.47548  -1.71854   -0.335014  -0.0725866   -0.429492   
H -7.26864   1.47151   1.18617   -1.43883    1.43376      0.000136929
H -7.26482  -0.02036   2.12276    0.770235   0.363043    -0.418067   
H -5.8382    1.14454   2.02265    0.59929    0.0314844    1.05969    
H -5.13013  -2.15823   0.903577   0.398729   0.0729163   -0.43583    
H -2.74233  -2.79965   0.723957   0.272748  -0.756143    -0.00230587 
H -0.378382 -0.900522 -1.24412    0.100683   0.672988     0.150763   
H  0.320205  1.02457   1.05485   -0.0249867 -0.447311     0.509247   
H  2.49435   2.13151   0.965216   0.703513  -0.326812    -0.321922   
H  4.97764   1.51127   0.852783   0.101713   0.12106      0.15486    
H  4.14206  -1.80747  -1.63905   -0.425258   0.133923     0.0754535  
H  1.63336  -1.20048  -1.53176    0.629909   0.0245553    0.356498   
H -1.78526   1.23233  -0.30545    0.315747   0.985907    -0.0734443  
H -4.11501   1.79151  -0.312475  -0.35638    0.87309     -0.120539   
36
Energy=-234.016569562 Properties=species:S:1:pos:R:3:forces:R:3
C  6.5703    1.37445    1.44016   -0.354033   -0.587457  -0.190029  
N  6.07047   0.229428   0.701597   0.697571    0.17695    0.0157135 
C  7.01293  -0.632523   0.0172578 -0.703791   -0.251817   0.141089  
C  4.74471   0.0655909  0.487817  -1.06729    -0.13164   -0.14879   
C  3.8636    1.1627     0.406303  -0.255603   -0.953774   0.138613  
C  2.51165   0.972105   0.214009   0.079473    0.473659   0.0142809 
C  1.93368  -0.290186   0.063795   0.493228   -0.221473  -0.212992  
C  0.5295   -0.514372  -0.170383   0.257538   -0.679956   0.0923152 
C -0.437408  0.409737  -0.256885  -0.430593    0.24218   -0.0424994 
C -1.86152   0.168912  -0.444239   0.652248    0.697844   0.251455  
C -2.44872  -1.0911    -0.378841  -0.623581    0.158967  -0.188357  
C -3.81273  -1.22774   -0.541378  -0.0222784  -0.615501  -0.141905  
C -4.63295  -0.126941  -0.773105   0.436053    0.307555   0.0705809 
N -6.04302  -0.277271  -0.889807  -0.135377    0.2003     0.0148298 
O -6.477    -1.40991   -0.91564   -0.214832   -0.30252   -0.0360214 
O -6.74148   0.723671  -0.936776   0.314096   -0.170649  -0.0336304 
C -4.0545    1.14061   -0.837762   0.535537   -0.176696   0.378688  
C -2.69464   1.28624   -0.63414   -0.286248    0.0988297 -0.318335  
C  2.83836  -1.37567    0.0954328 -0.454028   -0.35791    0.0627966 
C  4.1789   -1.22333    0.333139   0.197272    0.617366  -0.183685  
H  7.33017   1.01767    2.12506    0.312742    0.0544409  0.103381  
H  5.75361   1.78694    2.02012   -0.0661505   0.045955   0.16803   
H  6.96483   2.15905    0.806064   0.252416    0.146348  -0.265464  
H  7.48945  -1.34956    0.692239   0.0397461   0.0609256  0.00554337
H  6.45796  -1.17198   -0.756473   0.15894    -0.0923807  0.152594  
H  7.76022  -0.0606829 -0.500429   0.497691    0.445446  -0.0312671 
H  4.25084   2.14723    0.48887    0.15178     0.584309   0.015832  
H  1.89951   1.86276    0.146722  -0.0415814  -0.101255   0.0256791 
H  0.274405 -1.56956   -0.26962   -0.00969046  0.191325   0.0159072 
H -0.150203  1.45304   -0.189078  -0.146047   -0.0399362 -0.00987476
H -1.85165  -1.95582   -0.195802   0.191222   -0.322039   0.0401143 
H -4.25714  -2.22011   -0.528044   0.00513455  0.22679    0.108877  
H -4.67555   1.99308   -0.987226  -0.314516    0.371871  -0.109565  
H -2.26795   2.28855   -0.66608   -0.0525253  -0.33985    0.0114719 
H  2.46778  -2.39456   -0.0440112 -0.0305533   0.354808   0.0746129 
H  4.82851  -2.08081    0.383412  -0.0639657  -0.111013   0.0100107 
36
Energy=-233.110735614 Properties=species:S:1:pos:R:3:forces:R:3
C  1.91649   -5.77959  -0.24476    0.121349     0.0438591  -0.835854  
N  2.0879    -4.65912  -1.15146    0.361688    -0.597557    0.0344013 
C  2.61069   -4.87493  -2.48549   -0.230921     0.641697    0.260348  
C  1.93667   -3.39369  -0.697556  -0.239813     1.17353     0.422274  
C  2.20293   -3.04773   0.642621  -0.587455     0.602751   -0.852405  
C  2.01706   -1.75716   1.09092    0.239019     0.555548    0.42609   
C  1.58642   -0.717647  0.263905  -0.448649    -0.0261135  -1.9951    
C  1.45742    0.719355  0.484702   0.438966     0.23582     1.9496    
C  0.501646   1.57955   0.10663   -1.44916      0.242226   -2.17012   
C  0.25554    3.0328    0.268328   1.76901     -1.30301     2.11249   
C -0.546633   3.95943  -0.390906   0.231887    -0.356074    0.187192  
C -0.63859    5.25372   0.0802385 -0.160604     0.284137   -0.326504  
C  0.057691   5.6684    1.21224    0.149386    -0.556161   -0.083084  
N -0.0857361  6.99283   1.71209    0.183548     0.181087    0.278436  
O -0.998933   7.65636   1.26748   -0.16563      0.219526   -0.134339  
O  0.691477   7.38626   2.56829   -0.151928    -0.260913   -0.266086  
C  0.862343   4.74655   1.88173   -0.217489    -0.387633   -0.159839  
C  0.924446   3.43871   1.43725    0.332097     1.23973     0.324897  
C  1.3748    -1.07054  -1.08828   -0.447282     0.0208106  -0.171992  
C  1.50343   -2.35247  -1.55402    0.445704    -0.53174     0.326598  
H  2.4758    -6.60796  -0.662834   0.124339    -0.286224    0.192102  
H  0.867415  -6.04912  -0.227913  -0.391048    -0.195401    0.104013  
H  2.23085   -5.58047   0.772523   0.163827    -0.0112033  -0.059522  
H  1.82089   -5.0084   -3.23063    0.0211593   -0.0765247   0.00763767
H  3.21393   -3.99949  -2.74501   -0.161952    -0.00806717 -0.16858   
H  3.28252   -5.71258  -2.50623    0.138111    -0.58078     0.0584433 
H  2.55649   -3.79232   1.31094    0.178478    -0.206257    0.481445  
H  2.2567    -1.56349   2.12898   -0.0809327    0.157563    0.0336536 
H  2.22234    1.04277   1.19085    0.0244183    0.284763   -0.0573962 
H -0.265948   1.22055  -0.56974   -0.080964    -0.646351   -0.175804  
H -1.09975    3.67459  -1.25732   -0.194672    -0.135079   -0.421678  
H -1.23653    5.98082  -0.46408    0.0459648   -0.152721    0.193109  
H  1.37814    5.04508   2.76466    0.245872     0.220077    0.411635  
H  1.54127    2.73002   1.98951   -0.321714     0.341852   -0.19926   
H  1.06467   -0.306482 -1.80588    0.114916    -0.190333    0.354384  
H  1.29906   -2.58496  -2.5855     0.000473873  0.063172   -0.081194  
36
Energy=-233.268500527 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89266   1.38269  -0.583034  -0.212981    0.813544   -0.284043 
N  5.62363   2.00842  -0.907132   0.504926    0.295253    0.750486 
C  5.55556   3.42925  -1.18618    0.538802   -0.541853   -0.991228 
C  4.46988   1.32404  -0.731936  -1.18646    -0.773032    0.194493 
C  4.34153   0.322461  0.251436  -0.597951    0.247073   -1.04025  
C  3.16466  -0.381262  0.395739  -0.17798    -0.371567    0.16569  
C  2.03251  -0.141456 -0.385752   0.326353    2.30977     0.151434 
C  0.711176 -0.690395 -0.123001  -0.162201   -1.54236    -0.338481 
C -0.427837 -0.212831  0.397532   0.492656    0.490035   -0.401081 
C -1.69301  -0.915886  0.565338   0.370873    0.269008    0.560136 
C -1.92405  -2.19709   0.073559  -0.554919    0.0893598   0.201418 
C -3.12445  -2.8295    0.327932  -0.138129   -0.508808   -0.204933 
C -4.12803  -2.21585   1.07256    0.875344    0.197387    0.0687047
N -5.33457  -2.90515   1.37886   -0.514465   -0.607897   -0.0661097
O -6.36982  -2.31357   1.15489   -0.140553    0.195939    0.151693 
O -5.27899  -4.04381   1.8174     0.294695    0.533282   -0.274462 
C -3.90528  -0.932804  1.57221    0.412487   -0.241389   -0.17605  
C -2.68868  -0.312701  1.35488   -0.190664    0.141798   -0.2818   
C  2.16161   0.901527 -1.33087   -0.573714   -0.216804   -0.0505686
C  3.33117   1.58596  -1.532      0.675521   -0.0531645   0.510385 
H  7.57371   2.18091  -0.313225   0.32661    -0.0440252   0.215761 
H  7.27151   0.89633  -1.47377    0.235569   -0.237353   -0.295738 
H  6.83642   0.644273  0.207484  -0.00964619  0.130043    0.0861038
H  6.4007    3.98315  -0.766942  -0.134673   -0.235223   -0.0042025
H  5.565     3.5184   -2.27687    0.249848    0.486083   -0.184664 
H  4.63023   3.86793  -0.862506  -0.381871    0.0366321   0.476659 
H  5.16226   0.114229  0.891057   0.273821   -0.224503    0.43394  
H  3.13579  -1.12484   1.18236   -0.183937   -0.0354841  -0.0248584
H  0.750386 -1.72172  -0.473954  -0.467801   -0.281834    0.285769 
H -0.448439  0.826211  0.706599   0.0471186  -0.00147149  0.112551 
H -1.17468  -2.70013  -0.494891   0.223198   -0.159457   -0.266294 
H -3.31108  -3.81434  -0.0936676  0.0456978   0.125085    0.198236 
H -4.6551   -0.464291  2.16634   -0.370908    0.231628    0.251615 
H -2.52829   0.680265  1.77441    0.0313892  -0.312087   -0.14719  
H  1.31008   1.17028  -1.96142    0.163244   -0.212419    0.279859 
H  3.39673   2.35095  -2.28717   -0.0892975   0.00881458 -0.0629806
36
Energy=-233.138955151 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0197086 -5.3035    1.65661   -0.0417617   0.551883  -0.493323 
N -0.893837  -4.26606   1.14045   -0.818242   -0.574666   0.364114 
C -2.26364   -4.58462   0.790283   0.364348   -0.197078  -0.323577 
C -0.419728  -3.03953   0.822582   0.516556    1.02385   -0.206528 
C  0.906064  -2.84527   0.385319  -0.717973    0.778832   0.345192 
C  1.37683   -1.58307   0.0915288  0.300564   -0.195822  -0.10178  
C  0.586231  -0.43532   0.178812  -0.593956   -0.607984  -0.217384 
C  1.03977    0.893582 -0.145563  -0.0571318   0.75329   -0.154498 
C  2.28524    1.26387  -0.474323   1.15593    -0.674242   1.27452  
C  2.91212    2.593    -0.597782  -1.45957     0.179821  -1.43433  
C  3.87634    3.25627   0.155256  -0.423122   -0.378187  -0.360674 
C  4.27841    4.5278   -0.201362   0.128754    0.518841   0.208263 
C  3.74055    5.17861  -1.30831   -0.276302   -0.998189   0.373313 
N  4.21183    6.46695  -1.68618   -0.0743511   1.131     -0.0412339
O  4.81016    6.54923  -2.73837   -0.045449   -0.125574  -0.020699 
O  3.96875    7.4198   -0.961658   0.160222   -0.634489  -0.105347 
C  2.77541    4.52136  -2.07121    0.544825   -0.204428   0.0873586
C  2.4004     3.23192  -1.74167   -0.084392    0.769804   0.0659046
C -0.754781  -0.654525  0.567864   0.0368111   0.59383    0.0501051
C -1.23955   -1.88842   0.913215   0.477091   -0.486563  -0.29552  
H  0.167467  -5.09891   2.70394    0.0699943  -0.162969   0.382556 
H  0.919437  -5.23337   1.12128    0.260846   -0.325793   0.0474376
H -0.409187  -6.30583   1.52632   -0.273009    0.047164  -0.0340589
H -2.95297   -3.74293   0.905129   0.259745   -0.3309     0.0180188
H -2.25731   -4.91207  -0.253933  -0.304773    0.101088  -0.250719 
H -2.61047   -5.42576   1.36093   -0.202179   -0.241556   0.506919 
H  1.54556   -3.6851    0.276655   0.472671   -0.313544  -0.119737 
H  2.4011    -1.51382  -0.252838  -0.0443899   0.0970223  0.0315816
H  0.250955   1.64451  -0.0984741  0.229437    0.0402132  0.152217 
H  3.04219    0.491043 -0.547206   0.0300326  -0.250488   0.160315 
H  4.31505    2.7851    1.00571    0.125969   -0.203577   0.38921  
H  5.00326    5.05335   0.415785  -0.0674197  -0.14405   -0.169346 
H  2.37678    4.99854  -2.93616   -0.209741    0.253108  -0.408527 
H  1.66166    2.72918  -2.36557    0.237763    0.126301   0.279745 
H -1.4458     0.190076  0.631626   0.325771   -0.150827  -0.0199041
H -2.25968   -2.00642   1.23758   -0.00356607  0.234879   0.0204127
36
Energy=-233.59615883 Properties=species:S:1:pos:R:3:forces:R:3
C  5.7486   -3.53399   -0.582606  -0.73015    0.0721607  0.662491  
N  5.4064   -2.50323    0.380814   1.07693   -0.27941   -0.00847883
C  6.13611  -2.42667    1.6303    -0.510436   0.407405  -0.157979  
C  4.32554  -1.7103     0.1986    -0.971496   0.793937  -0.286336  
C  3.17805  -2.16271   -0.483491   0.518411   0.902725   0.249736  
C  2.09745  -1.32945   -0.681098  -0.317322  -0.202232   0.054062  
C  2.05138  -0.0160811 -0.208943   0.673913  -1.13471    1.12299   
C  0.860915  0.800571  -0.292736  -0.0372955  1.03277   -0.695983  
C -0.400066  0.588023   0.108666   0.272129  -0.278177   0.0881297 
C -1.54591   1.46626   -0.0848318  0.0506076 -0.723064  -0.014688  
C -1.47548   2.68089   -0.760424  -0.601352   0.0870984  0.141296  
C -2.61582   3.43656   -0.945364   0.0717177  0.660879  -0.0147848 
C -3.85436   3.01544   -0.469036   0.418338  -0.684898   0.0746354 
N -5.03134   3.77733   -0.711475  -0.502869   0.175139  -0.20369   
O -4.93432   4.98269   -0.613624   0.0579639  0.231918  -0.0566413 
O -6.06081   3.19723   -1.0207     0.516669  -0.0294446  0.297354  
C -3.93606   1.79822    0.2071     0.455354  -0.140783  -0.471331  
C -2.80386   1.01895    0.357937  -0.0812731  0.173616   0.31904   
C  3.18835   0.403963   0.518092  -0.408037   0.715581  -0.309555  
C  4.29693  -0.382397   0.689752  -0.0673237 -0.818011  -0.112889  
H  5.20926  -3.32754   -1.49927    0.170224   0.0270511 -0.207657  
H  5.38941  -4.47268   -0.178464  -0.0106433 -0.674765  -0.0901627 
H  6.80955  -3.63348   -0.777138   0.204762   0.339143   0.10251   
H  6.94235  -1.68767    1.60398    0.0596534 -0.0741903  0.00285815
H  5.41842  -2.157      2.41124    0.153515   0.177655   0.0253283 
H  6.52614  -3.38813    1.9076     0.328009  -0.484847  -0.116297  
H  3.1472   -3.16057   -0.843219  -0.0931125 -0.550395  -0.245537  
H  1.24612  -1.75162   -1.20026   -0.079682   0.181719  -0.00878141
H  1.10901   1.72275   -0.818444  -0.283016   0.208184   0.161454  
H -0.611084 -0.321713   0.659491  -0.0258854 -0.0438752 -0.0758251 
H -0.544313  3.03118   -1.14508    0.312397   0.16004   -0.117993  
H -2.54414   4.40253   -1.43959   -0.0932354 -0.214152  -0.00525464
H -4.8829    1.45282    0.55197   -0.449505  -0.137018   0.177533  
H -2.89573   0.0608734  0.869169   0.115286   0.290347  -0.145584  
H  3.21733   1.40949    0.945873  -0.16342   -0.261517  -0.19268   
H  5.1566   -0.0108891  1.22149   -0.0298269  0.0941205  0.0587055 
36
Energy=-233.486318033 Properties=species:S:1:pos:R:3:forces:R:3
C  2.78471   -4.6417    -3.10057   0.0554198   0.807734   0.301638 
N  1.94643   -3.48868   -3.37417   0.530683   -0.647952  -1.27227  
C  1.6216    -3.16918   -4.75015  -0.856901   -0.728054   0.280272 
C  1.63145   -2.6009    -2.40318  -0.20689     0.75726    1.01091  
C  2.49543   -2.34743   -1.31877  -1.10225     0.0389704 -0.225347 
C  2.14324   -1.45784   -0.325972  0.285264    0.235486   0.113875 
C  0.945011  -0.740781  -0.335074  0.730005   -0.0658425 -1.77539  
C  0.652046   0.303696   0.622495 -0.785669   -0.113359   1.05982  
C  1.27582    1.45035    0.926576  0.269252   -0.767233  -0.0488303
C  0.94159    2.35645    2.01816   0.316378    0.383259  -0.681846 
C  0.353332   1.97912    3.22161  -0.0774906   0.478487  -0.010869 
C  0.0680674  2.93056    4.18026  -0.339148   -0.202133   0.412721 
C  0.354335   4.27786    3.9777    0.178648   -0.279114  -0.527396 
N  0.0979379  5.23893    4.99512   0.00558006  0.402587   0.0316218
O -0.169238   4.81664    6.10063  -0.123176   -0.046834   0.23573  
O  0.179186   6.42572    4.71788   0.0044243  -0.41444   -0.072088 
C  0.94641    4.66599    2.77592   0.196927   -0.549424  -0.0478777
C  1.27164    3.71085    1.8305   -0.185073    0.289808   0.0657903
C  0.114608  -0.967609  -1.4561   -0.472974    0.292035   0.649319 
C  0.41295   -1.87998   -2.43352   0.787502   -0.300605  -0.100143 
H  2.26747   -5.27676   -2.39139  -0.0677628  -0.337891   0.109186 
H  3.69174   -4.27639   -2.63438   0.520373   -0.278606   0.0986638
H  3.0613    -5.20228   -3.98521  -0.259058    0.105856  -0.142606 
H  2.18583   -3.77516   -5.46516  -0.075264    0.124015   0.317193 
H  0.552168  -3.3726    -4.86237  -0.105012   -0.169564  -0.541771 
H  1.74795   -2.1257    -4.97067   0.359851    0.550522  -0.0078197
H  3.43113   -2.84584   -1.27257   0.496311   -0.229525   0.181316 
H  2.8642    -1.30342    0.467051 -0.128176    0.114235   0.0983096
H -0.238583   0.0126449  1.17964  -0.126524    0.429334   0.189085 
H  2.13868    1.73177    0.333428 -0.0514522   0.0797885 -0.0118411
H  0.126666   0.954667   3.41359  -0.113617   -0.404199   0.0270775
H -0.427515   2.63172    5.1009    0.202324    0.0978815 -0.105267 
H  1.19505    5.69015    2.62094   0.0639524   0.497161  -0.0554641
H  1.75482    4.03427    0.908735 -0.157051   -0.183937   0.256206 
H -0.827968  -0.422348  -1.55181   0.311058   -0.0790488  0.177784 
H -0.264548  -2.04716   -3.25379  -0.0804623   0.113344   0.0103067
36
Energy=-233.103785704 Properties=species:S:1:pos:R:3:forces:R:3
C  5.72844   2.50472   -2.91265  -0.707682    -0.0427574  0.0107396
N  4.29648   2.69131   -2.76753   0.709127     0.637738   0.0637618
C  3.69455   3.93831   -3.1962    0.185356    -0.569212  -0.9931   
C  3.55462   1.82401   -2.04116  -0.67516     -0.81769    0.720654 
C  4.10003   1.10391   -0.959194 -0.869504    -0.165525  -0.711997 
C  3.33304   0.205194  -0.248487  0.00970154  -0.480753   0.314777 
C  1.98521  -0.0328129 -0.525415 -1.0686       2.13745   -0.409684 
C  1.0487   -0.770895   0.313445  0.48168     -1.85888    0.558077 
C -0.136891 -0.50821    0.88066  -1.40348      1.93064   -0.438596 
C -1.12126  -1.21321    1.73669   2.52155     -1.82315   -0.66226  
C -2.51292  -1.21557    1.73644   0.419172     0.116935   0.121613 
C -3.20312  -2.13456    2.50109  -0.440411     0.277413   0.195681 
C -2.5402   -3.07415    3.2859    0.125859     0.418982  -0.493272 
N -3.27188  -4.051      4.01745  -0.333302     0.106268   0.359635 
O -2.62815  -4.93337    4.54556   0.0548668   -0.283869   0.105384 
O -4.48527  -3.9429     4.10664   0.389765     0.0631658 -0.21966  
C -1.14543  -3.08183    3.29101   0.000352193  0.199543  -0.393996 
C -0.450729 -2.19026    2.49453  -0.355708    -0.481491   0.895094 
C  1.44081   0.736035  -1.57909  -0.376385    -0.148875   0.0300238
C  2.18755   1.60049   -2.33531   0.694194     0.242728   0.192286 
H  5.99331   2.78007   -3.92646   0.200332     0.15764   -0.166677 
H  5.95033   1.45343   -2.77471   0.0497835   -0.180324  -0.0456418
H  6.31313   3.07041   -2.19747   0.180439     0.332056   0.174692 
H  4.4337    4.72843   -3.35801  -0.0514918   -0.299284   0.11875  
H  3.18499   3.71583   -4.13881   0.00257217   0.432851  -0.341036 
H  2.93146   4.27975   -2.52199  -0.150637     0.132282   0.59139  
H  5.11349   1.26275   -0.687624  0.548373     0.0409879  0.222831 
H  3.81635  -0.299519   0.578672 -0.141727    -0.0802034  0.0657434
H  1.4816   -1.76667    0.410306 -0.291449    -0.329756   0.529304 
H -0.559687  0.480095   0.73905   0.280912     0.551506  -0.517289 
H -3.05359  -0.514485   1.14154  -0.212262     0.31996   -0.277703 
H -4.28982  -2.10316    2.52519   0.214558    -0.125354  -0.0793473
H -0.627497 -3.8137     3.86621   0.20013     -0.354669   0.319351 
H  0.638376 -2.22977    2.49666  -0.422695     0.0626804 -0.0252072
H  0.384319  0.62911   -1.83854   0.331513    -0.0979448  0.206291 
H  1.74088   2.14187   -3.15213  -0.0997287   -0.0210784 -0.0206133
36
Energy=-233.042317624 Properties=species:S:1:pos:R:3:forces:R:3
C  5.99228   1.40067   2.95324   -0.185674   -0.274444  -0.700613 
N  5.75982   1.03743   1.56746    0.337685    0.547146  -0.105533 
C  6.76119   1.33997   0.563661   0.659805   -0.619376   1.02736  
C  4.53984   0.627533  1.15052   -1.37448    -0.324839  -0.341956 
C  3.35498   1.06095   1.77894    0.349478   -0.85348   -0.640977 
C  2.12295   0.61027   1.35461   -0.294054    0.226601  -0.008135 
C  1.96095  -0.267375  0.280606   1.30646     1.28877   -0.453511 
C  0.661823 -0.624041 -0.243529  -1.09786    -1.08414   -0.253698 
C -0.385032  0.126507 -0.613864   0.144821    1.29148    1.63986  
C -1.79408  -0.212285 -0.891643   0.961251   -1.30066   -1.47663  
C -2.9913    0.119868 -0.264716   0.622276   -0.106435  -0.286045 
C -4.18804  -0.353634 -0.763961  -0.54677    -0.242253   0.150948 
C -4.23595  -1.16683  -1.89295    0.996691    0.476602   0.0729168
N -5.47871  -1.60358  -2.43086   -0.873513   -0.119525  -0.422497 
O -6.17628  -2.28632  -1.71034   -0.0538437   0.0151601  0.116742 
O -5.79124  -1.26252  -3.56132    0.521546   -0.152031   0.527182 
C -3.04172  -1.50332  -2.53019   -0.118004    0.582566   0.0758596
C -1.84483  -0.997193 -2.0578    -0.55989    -0.576315  -0.0197412
C  3.15524  -0.65033  -0.371106  -0.593242   -0.571103  -0.143101 
C  4.39688  -0.259287  0.0557676 -0.00353106  0.595303   0.56613  
H  6.8821    0.879971  3.28623    0.341591    0.0391462  0.163971 
H  5.15159   1.05097   3.54013   -0.0161647  -0.112086   0.112558 
H  6.09278   2.46791   3.10896    0.16677     0.348779  -0.0456257
H  7.09701   2.38082   0.589245  -0.141583   -0.0346055  0.113189 
H  7.60408   0.678342  0.78598    0.470088    0.216191  -0.121984 
H  6.43678   1.08146  -0.426985  -0.368772    0.181068  -0.248932 
H  3.41605   1.74783   2.5855    -0.0667362   0.395158   0.453827 
H  1.25693   0.998602  1.87588   -0.119437   -0.128229  -0.100747 
H  0.584249 -1.71068  -0.282681  -0.422848   -0.0576782 -0.129818 
H -0.268092  1.20429  -0.597781   0.282117    0.244688   0.235942 
H -2.99268   0.74659   0.598394   0.0295907   0.2228     0.39639  
H -5.11468  -0.121326 -0.244496   0.167759    0.0390615 -0.159908 
H -3.06824  -2.10227  -3.4107    -0.0265105  -0.311079  -0.417567 
H -0.926535 -1.2545   -2.58529   -0.280998    0.107121   0.252496 
H  3.11062  -1.31275  -1.23951   -0.151803    0.183509   0.268739 
H  5.2842   -0.602096 -0.449134  -0.062216   -0.132875  -0.0970909
36
Energy=-233.119412489 Properties=species:S:1:pos:R:3:forces:R:3
C  4.36917    -1.36099    -4.62796  -0.864119   0.0894508  -0.830737  
N  2.94617    -1.47857    -4.3653   -0.113504  -0.122403    0.29626   
C  1.97928    -1.69979    -5.42276   1.2095     0.179153   -0.526707  
C  2.46718    -1.19453    -3.13238  -0.455425   0.259482    1.43113   
C  3.0935     -0.253956   -2.28993  -0.672607  -0.846314    0.0569003 
C  2.60381     0.00140472 -1.02658   0.0251484  0.320922    0.0685569 
C  1.46397    -0.619166   -0.511153  0.0702131  0.480751   -1.63334   
C  0.885009   -0.24899     0.760019 -0.504111  -0.318457    1.44916   
C  0.606195    0.950429    1.2892   -0.131545   0.186191   -1.34336   
C  0.00950588  1.36999     2.56354   0.886933  -1.16595     0.898189  
C -1.29539     1.09797     2.96349   0.489312   0.205144    0.142974  
C -1.68938     1.35721     4.26086  -0.544      0.368426    0.347435  
C -0.808371    1.89154     5.19708   0.238338  -0.208172   -1.15669   
N -1.22436     2.09905     6.54192  -0.353488   0.629487    1.01203   
O -0.802141    1.32639     7.37655   0.0497286 -0.0227421  -0.14101   
O -1.95013     3.04851     6.79433   0.267326  -0.525965   -0.402428  
C  0.502482    2.16525     4.80692  -0.375706  -0.378796   -0.131488  
C  0.912334    1.86831     3.52017  -0.206823   0.391385   -0.130209  
C  0.818416   -1.51986    -1.3885   -0.233803  -0.151543    0.870842  
C  1.3065     -1.83158    -2.63002   0.560706   0.534715   -0.338578  
H  4.50039    -0.465393   -5.22334   0.550708   0.387059   -0.201107  
H  4.66906    -2.21465    -5.22363   0.180654  -0.271336   -0.191453  
H  4.99531    -1.32827    -3.74466  -0.35124   -0.00855504  0.173898  
H  1.0696     -1.09869    -5.33339   0.319987  -0.0208146   0.235521  
H  2.49548    -1.44548    -6.35363  -0.242063   0.143118   -0.116412  
H  1.72713    -2.74086    -5.50039  -0.352518  -0.671502    0.0190682 
H  3.9499      0.266628   -2.6387    0.493847   0.325293   -0.132169  
H  3.12862     0.747414   -0.443006 -0.103477  -0.0537305   0.160721  
H  0.704102   -1.14995     1.34644  -0.314636   0.176183    0.2841    
H  0.763429    1.82714     0.670971  0.326863   0.0553602  -0.284412  
H -1.99526     0.681745    2.27452  -0.238203  -0.174389   -0.306574  
H -2.72138     1.1784      4.55327   0.21555   -0.0668129  -0.0167487 
H  1.19289     2.54851     5.52189   0.339745   0.200452    0.321775  
H  1.94737     2.069       3.24423  -0.338795  -0.123648    0.00644867
H -0.0973888  -2.02458    -1.06995   0.277166   0.215552    0.0671023 
H  0.80194    -2.54995    -3.25384  -0.10566   -0.0169934   0.0413063 
36
Energy=-233.481348706 Properties=species:S:1:pos:R:3:forces:R:3
C  4.63088  -4.45708   0.744416    0.254353   -0.00914646 -0.752076 
N  4.39312  -3.68761  -0.463172    0.887258   -0.121987    0.487079 
C  5.26592  -3.84388  -1.60982    -0.780306   -0.890447   -0.0705871
C  3.50536  -2.66686  -0.4512     -0.860051    0.944617    0.0166354
C  3.23763  -1.92805   0.7189     -0.618598   -0.0129902  -0.909652 
C  2.30956  -0.908373  0.715456    0.161327    0.0140029   0.373231 
C  1.60257  -0.525117 -0.426158    0.664563   -0.297321   -0.391516 
C  0.65019   0.555741 -0.465238   -0.384524   -0.062868   -0.391111 
C  0.252796  1.32382   0.558727   -0.306972   -0.64868     0.0883638
C -0.816489  2.31752   0.543761    0.726463    0.548607    0.340646 
C -2.08509   2.16536  -0.00778577  0.329793    0.350563    0.0622673
C -2.98225   3.21411   0.0213359  -0.438873    0.241628   -0.361432 
C -2.6525    4.43956   0.593829    0.623019   -0.863669   -0.10708  
N -3.61415   5.48626   0.659661   -0.451844    0.960726   -0.360344 
O -4.01798   5.79663   1.76078     0.100043   -0.0723327   0.0500239
O -3.9591    6.03612  -0.37504     0.170075   -0.530025    0.350691 
C -1.38442   4.60138   1.15173    -0.308056   -0.527079    0.1723   
C -0.497872  3.54034   1.16162    -0.131901    0.260903   -0.117506 
C  1.92158  -1.24129  -1.60219    -0.506258    0.301868   -0.182505 
C  2.80207  -2.29065  -1.62134     0.527468    0.00386258  0.543164 
H  5.58033  -4.9619    0.61218     0.174621   -0.103045    0.276867 
H  3.85404  -5.20701   0.831698   -0.268011   -0.296994    0.133843 
H  4.6347   -3.86686   1.65269     0.185915    0.0759326   0.0259639
H  6.1706   -4.41215  -1.37435    -0.264569    0.154445    0.0722007
H  4.6807   -4.38313  -2.36107     0.333021   -0.322884   -0.297172 
H  5.52736  -2.90389  -2.05871     0.219743    0.60212     0.0681391
H  3.76375  -2.1592    1.61099     0.185799    0.0167622   0.529681 
H  2.16837  -0.3759    1.64769    -0.0753545   0.0144339  -0.0740107
H  0.227161  0.720826 -1.45626    -0.0740792   0.0430148   0.203019 
H  0.715475  1.16033   1.52555    -0.00395944  0.204924   -0.0209731
H -2.3742    1.23802  -0.448468   -0.0535605  -0.37654    -0.202209 
H -3.95678   3.09868  -0.447102    0.132256   -0.00601916  0.189937 
H -1.13056   5.52546   1.61689     0.143783    0.453463    0.18631  
H  0.478876  3.68247   1.62366    -0.279767   -0.11461    -0.201052 
H  1.43228  -0.981737 -2.5446      0.0357894   0.00549621  0.359606 
H  2.99099  -2.83227  -2.53279    -0.0486058   0.0592692  -0.0907406
36
Energy=-232.406955241 Properties=species:S:1:pos:R:3:forces:R:3
C  1.39565    3.82741   3.57979   1.38425   -2.01396     0.30824  
N  1.23633    3.76892   2.13929   2.59713    0.932151    1.18989  
C  0.835307   5.08926   1.82467   0.140722   1.28659    -0.565736 
C  0.68842    2.67755   1.50836  -0.172479  -2.07128    -0.89413  
C -0.682085   2.36483   1.57543   0.365162   0.532333   -0.355313 
C -1.16568    1.25325   0.949069  0.229243  -0.280502   -0.601591 
C -0.367866   0.389805  0.178641 -0.567595   0.023258    0.315532 
C -0.953175  -0.684456 -0.576853 -0.825646  -1.18954     0.232639 
C -2.29493   -1.02247  -0.544212  2.49679   -0.972125   -1.61426  
C -2.81405   -2.17558  -1.28879  -0.291411   0.130915    0.0289761
C -2.03064   -3.25883  -1.78981  -0.882934   2.03496     0.779745 
C -2.56962   -4.20979  -2.56395  -0.54294   -1.14833    -1.2382   
C -3.93651   -4.19237  -2.85701   0.0143254  0.014385    0.632141 
N -4.46132   -5.19448  -3.7053   -1.06       0.0199603  -0.498471 
O -3.65366   -5.83294  -4.34545   0.0903438 -0.459569   -0.207486 
O -5.68256   -5.32482  -3.81346   0.983122   0.177384    0.302586 
C -4.76253   -3.25302  -2.25391  -0.926026   0.00269752 -0.36847  
C -4.20728   -2.21559  -1.53315   0.747959  -0.750926    0.231488 
C  1.00546    0.570564  0.216845  0.0823331  1.61252     0.594284 
C  1.51821    1.73435   0.810539 -1.75617   -0.307796    0.83723  
H  1.39003    2.81981   3.97169   0.682947  -0.488187    0.283217 
H  0.497857   4.21034   3.88986  -2.29482    1.23531     1.65102  
H  2.2225     4.43949   4.04318  -0.443839  -0.751464   -1.12402  
H  0.836572   5.75824   2.72115  -0.452611  -0.51129    -0.874541 
H  1.53661    5.54123   1.1398    0.414538   0.25842    -0.523669 
H -0.0958281  5.01635   1.32557  -1.32595    0.6424     -0.4141   
H -1.40021    3.03738   2.0256    0.216149  -0.0178168   0.326601 
H -2.19394    1.00589   1.02705  -0.695373   0.110087    0.107685 
H -0.199088  -1.30991  -1.11484  -0.921014   0.450689    0.451772 
H -2.98256   -0.32954  -0.14492  -0.646513   0.191413    0.408963 
H -1.00803   -3.28652  -1.61288   1.51693    0.0426709   0.456849 
H -1.96218   -4.98852  -3.02271  -0.125335   0.150592    0.20575  
H -5.85011   -3.37614  -2.44047   0.816701   0.377294    0.225126 
H -4.80922   -1.48166  -1.05223  -0.44319    0.378372    0.0134594
H  1.64821   -0.177921 -0.18714   0.38875   -0.0786892  -0.378456 
H  2.55931    1.82978   0.835821  1.20645    0.437077    0.0752586
36
Energy=-231.360201316 Properties=species:S:1:pos:R:3:forces:R:3
C -6.88785      0.850601 -0.688619  -0.293373  -0.35927    -1.57656  
N -6.09072     -0.196741 -0.0761725 -2.7551    -0.669145   -0.0240521
C -6.79704     -0.406479  1.13235   -0.26047   -0.0907563   1.16938  
C -4.71652     -0.198666 -0.106969   2.38004   -0.0250873  -0.699317 
C -3.93522      0.728973  0.606913  -0.552696  -0.473555   -0.0936224
C -2.57406      0.694677  0.518252   0.906654  -0.640366   -0.329005 
C -1.87083     -0.264117 -0.231282  -0.399668  -0.672932    0.721637 
C -0.455646    -0.553973  0.0220246  1.41532    2.19852    -1.33408  
C  0.395498     0.514588 -0.200115  -0.292473  -3.67698     3.0241   
C  1.84669      0.295904  0.0370361  1.06985    0.583559   -1.18911  
C  2.6299      -0.10925   1.1598    -2.47868    0.875199   -1.7711   
C  3.96838     -0.118265  1.10973    2.12525    0.183538   -0.220023 
C  4.63399      0.22027  -0.0721974 -1.07992   -0.51991     0.354563 
N  6.04782      0.249027 -0.0445637  1.70617   -0.79695    -0.98046  
O  6.57595      1.33973  -0.0105792 -0.071996  -0.00101082  0.19063  
O  6.66663     -0.811762 -0.153687  -0.846825   0.976238    0.389677 
C  3.9086       0.457488 -1.23235    1.1335     0.383196   -0.567002 
C  2.53407      0.562232 -1.17085    0.408967  -0.689556    1.08861  
C -2.59946     -1.0917   -1.07054   -1.58639    0.231801    0.774695 
C -3.99821     -1.10827  -0.956551   0.382895   1.91947     0.624388 
H -7.09736      0.526059 -1.69841   -0.760525  -0.134628   -0.448354 
H -6.20969      1.6074   -0.815792   1.45197    2.79386    -0.409329 
H -7.8102       1.27804  -0.199112   1.07543   -1.05715    -0.277132 
H -7.2016       0.550328  1.54715    0.634309  -0.587106    0.434837 
H -7.66605     -1.02159   0.95455   -0.431431  -0.373544   -0.215943 
H -6.15754     -0.939629  1.78673    0.448117  -0.367931    1.23644  
H -4.3728       1.41698   1.31814   -0.231726   0.0969974  -0.286536 
H -1.99084      1.41418   1.03475    0.359225   0.418951    0.662303 
H -0.0742335   -1.59694   0.148597  -0.569617   1.14785    -0.236063 
H -0.000179474  1.49189  -0.172777  -0.0600804  0.743657   -0.553079 
H  2.16758     -0.340655  2.06009   -0.947194  -0.372849    1.30944  
H  4.57374     -0.339528  1.98749   -0.2484    -0.0452983  -0.162315 
H  4.50835      0.601473 -2.15558   -0.74911    0.0198451   0.553383 
H  1.94554      0.736885 -2.03997   -0.0897371  0.270979   -0.473354 
H -2.0929      -1.68681  -1.79567    0.08826   -0.544363   -0.106011 
H -4.51638     -1.73243  -1.61654   -0.880545  -0.745275   -0.581637 
36
Energy=-230.272335056 Properties=species:S:1:pos:R:3:forces:R:3
C -6.24802    0.996792  -2.74429   -0.0564214  0.0445946  0.405359  
N -4.9092     1.55772   -2.82579   -2.17199    0.204343  -0.98172   
C -4.73054    1.66486   -4.22576    0.264163  -0.0744151 -1.27201   
C -3.90302    1.09488   -2.0117     1.68058   -0.5807     1.95327   
C -3.3627    -0.199573  -2.1258    -0.407009   0.446545  -0.333942  
C -2.38157   -0.613338  -1.27258   -0.456519   0.656264  -0.0490456 
C -1.82349    0.207928  -0.277751   2.18435   -2.98198   -3.01774   
C -0.400603  -0.485462  -0.0742546 -0.948854   3.22433    4.37704   
C -0.0196704  0.071654   1.1341     0.962455  -2.16198    0.999736  
C  1.00765   -0.391981   2.13486    1.11687   -0.373443  -1.97236   
C  1.68665    0.333919   3.15965   -1.86237   -0.775958  -2.12981   
C  2.84932   -0.0970158  3.6662     1.93243   -0.775123   0.733937  
C  3.4023    -1.30721    3.23699   -0.838451   0.365131  -0.636324  
N  4.66084   -1.71813    3.73496    1.86211    0.312779   0.424027  
O  4.6242    -2.32024    4.78655    0.1092    -0.275809   0.0639608 
O  5.70438   -1.38803    3.16734   -1.4937    -0.375792   0.313791  
C  2.69208   -2.12345    2.36649    0.7628    -0.780883  -0.0281515 
C  1.54295   -1.64933    1.7675     0.116615   0.484571   1.21388   
C -2.43198    1.42766   -0.0284638  0.0360775 -0.303308  -0.867353  
C -3.40603    1.89339   -0.925178  -0.152512  -2.2872    -0.283588  
H -6.90652    1.71625   -3.21081   -0.219081  -0.0742047 -0.585365  
H -6.43935    1.10957   -1.74454   -1.1237    -0.29858    2.93268   
H -6.52051   -0.0568711 -3.04194    0.876536   0.816806  -0.192105  
H -5.35183    0.919622  -4.78239    0.931192   0.144154   0.117322  
H -5.07302    2.62745   -4.57402   -0.198063   0.614133  -0.0966901 
H -3.69053    1.60815   -4.41707    1.07466   -0.286499  -0.833071  
H -3.62514   -0.858249  -2.94308   -0.403845   0.0962514  0.054936  
H -1.99834   -1.59958   -1.3437     0.254916  -0.629491  -0.354286  
H  0.224679  -1.25168   -0.595016  -1.41639    1.19134    0.0919513 
H -0.707764   0.682199   1.65003   -0.538249   0.984864   0.0372838 
H  1.31664    1.24913    3.48103   -0.736353   1.43041    0.369713  
H  3.41734    0.494672   4.38254   -0.244936  -0.0863858 -0.11918   
H  3.13947   -3.11957    2.16561   -0.557328   0.739701  -0.139739  
H  0.969918  -2.24863    1.10063    0.0327838 -0.360616  -0.317655  
H -2.16576    1.98269    0.841962   0.207053   0.628982   0.113684  
H -3.85539    2.80973   -0.697048  -0.57901    1.09717    0.00756533
36
Energy=-231.761433372 Properties=species:S:1:pos:R:3:forces:R:3
C  3.046      3.93706   -1.05977   -2.02064    1.2586     0.730159 
N  2.88846    2.82165   -0.145691   0.804942   1.81356    0.465558 
C  4.11005    2.11147   -0.237987  -0.159992  -2.26697   -0.330325 
C  1.68391    2.17246   -0.0154495 -2.30619   -0.539402   0.756426 
C  1.16737    1.31516   -1.0048     0.682012  -0.0329894  0.497022 
C -0.0467833  0.717165  -0.831507  -0.0613806 -0.251053   0.680465 
C -0.827263   0.870837   0.327305  -0.174637  -0.182292  -1.57974  
C -2.07657    0.138727   0.355057  -1.50328   -1.05673    0.28474  
C -2.33633   -1.07511   -0.257103  -0.142404  -0.359373   1.62995  
C -3.44618   -2.06555   -0.0130085 -0.875029   2.30092    0.176783 
C -3.9528    -3.10628   -0.848704   1.64295    2.03206    1.03178  
C -5.1849    -3.60231   -0.675563  -1.81961   -0.563052   0.14882  
C -5.9903    -3.14537    0.371873   0.46799    0.0732264 -0.608151 
N -7.31577   -3.62808    0.480585  -0.581946  -1.04933   -0.466458 
O -7.71735   -3.7961     1.61206   -0.495289   0.188711   0.370609 
O -7.94586   -3.95268   -0.528246   0.836553   0.557099   0.787392 
C -5.47414   -2.25685    1.30597   -0.725116   0.136939   0.748267 
C -4.24515   -1.66938    1.08568   -0.208355  -1.2566    -0.30526  
C -0.432986   1.82482    1.25176    1.19696    0.0839791 -0.543268 
C  0.834864   2.41192    1.11898   -0.477918  -0.755676  -1.82305  
H  2.15099    4.04711   -1.6562    -0.673145   0.619037   0.149953 
H  3.73324    3.56951   -1.72417    1.77415    0.174789  -2.20648  
H  3.41162    4.9371    -0.686554  -0.600315  -1.0819     0.238987 
H  3.95099    1.00674   -0.312091   0.192215   0.597093   0.631932 
H  4.60145    2.38381   -1.15967    0.733805  -0.420305  -0.296177 
H  4.73561    2.41814    0.559542   0.813262  -0.229633   0.969861 
H  1.74981    1.0232    -1.86863    0.0564997  0.402036  -0.0763602
H -0.444951   0.0953424 -1.59268   -0.115654  -0.436899  -0.567815 
H -2.8492     0.672027   0.961608   0.425938  -0.700893  -0.572073 
H -1.53604   -1.60183   -0.69814    1.00626   -0.0150476 -0.87984  
H -3.39068   -3.44861   -1.6516     1.05941   -0.422508  -1.22102  
H -5.61139   -4.33167   -1.36261    0.176264   0.136857   0.160761 
H -6.13034   -2.03311    2.17322    0.653319   0.0812318 -0.630242 
H -3.81574   -0.989313   1.78236   -0.119103   0.336451   0.318416 
H -1.09875    2.10873    2.03452   -0.0685889  0.029395   0.555467 
H  1.09251    3.13918    1.82492    0.606061   0.798674   0.772916 
36
Energy=-230.840394792 Properties=species:S:1:pos:R:3:forces:R:3
C  3.02074  -3.46756   -1.89851   -0.127984  -1.14818    0.82574    
N  1.72334  -3.05551   -2.40277    0.37585   -2.18006   -1.44043    
C  1.99075  -2.93382   -3.78808   -1.31961    2.11069   -1.26012    
C  0.912157 -2.17099   -1.73271   -1.44779    1.09136    1.62072    
C  1.22222  -0.805347  -1.59321    0.168448  -0.626899  -0.271363   
C  0.390907  0.0211703 -0.894944  -0.522157  -0.35365    0.0622772  
C -0.819028 -0.403673  -0.319465  -0.0414925  2.34817   -2.96679    
C -1.80078   0.80346   -0.250357  -0.139637  -2.55016    3.80121    
C -2.20457   0.764847   1.07293   -0.634421   3.25171   -3.04103    
C -3.14514   1.78868    1.55264   -0.581007  -0.22495    1.10683    
C -3.58952   2.9742     0.892917   1.27349   -2.36538    0.768607   
C -4.39882   3.85013    1.50275   -1.04044    1.52279    1.1635     
C -4.87484   3.59387    2.79206    0.865986  -0.563265  -0.366485   
N -5.67308   4.56032    3.44764   -0.488905   1.76142    0.333807   
O -6.86732   4.35752    3.39883   -0.236914  -0.0616395  0.310903   
O -5.16681   5.5738     3.93413   -0.231281  -1.42282   -0.58594    
C -4.60212   2.37654    3.40212   -0.464209   0.295579   0.964751   
C -3.69599   1.50993    2.82594   -0.356884   0.616119  -0.970755   
C -1.08283  -1.76384   -0.296688   0.641621   0.0791531 -0.826974   
C -0.269769 -2.62322   -1.05178    1.47124    1.6558     0.494014   
H  2.84964  -4.34439   -1.2896     0.290063  -0.828165  -0.0513506  
H  3.24061  -2.73891   -1.21328    1.41411    2.02134    1.97486    
H  3.91705  -3.60691   -2.56953   -1.48386    0.119592   0.316645   
H  1.18869  -2.37778   -4.33463    0.27075   -0.805416   0.225272   
H  2.87941  -2.33406   -3.91348    0.631577   0.557382  -0.523926   
H  2.20126  -3.8992    -4.16908   -0.211554  -0.880889  -0.718073   
H  2.05594  -0.352704  -2.11351    0.235068  -0.29091    0.141422   
H  0.643749  1.04316   -0.767652   0.135715   0.797347  -0.208246   
H -2.25177   1.51457   -0.985341   1.02688   -1.38538    0.516341   
H -1.65362   0.177449   1.75399   -0.160242  -0.555502   0.625396   
H -3.23325   3.20708   -0.0539964  0.577565   0.22572   -1.45902    
H -4.67001   4.79827    1.04084    0.0713934 -0.263368  -0.000289375
H -5.11194   2.19792    4.37215    0.626598  -0.129887  -0.689092   
H -3.46744   0.566396   3.26155    0.121565  -0.314834   0.433973   
H -1.88248  -2.13688    0.301617  -0.582423  -0.270965  -0.110642   
H -0.48795  -3.64458   -0.998211  -0.127109  -1.23185   -0.195735   
36
Energy=-230.320879233 Properties=species:S:1:pos:R:3:forces:R:3
C  4.21144   2.19838    -0.579578  -0.689517   0.00558968 -1.69313  
N  3.39217   1.70017     0.513352   0.795035   1.43906    -0.718761 
C  4.25943   0.823647    1.2081     0.645627  -0.319414    1.23328  
C  2.08208   1.37094     0.259086  -2.74275   -0.241734   -0.217328 
C  1.71125   0.25744    -0.517568   0.593463   0.0891999   0.695163 
C  0.394188 -0.00607273 -0.75776    0.425564   0.611735    0.593719 
C -0.657961  0.761722   -0.229476   0.300467  -2.64029    -2.57783  
C -1.84912  -0.117669   -0.711261  -1.91279    2.28566     2.90003  
C -2.66053  -0.567626    0.315756  -0.210518   3.00176    -3.26374  
C -4.11224  -0.769915    0.0308519 -0.39134   -2.36518     0.175861 
C -5.25297   0.0713816  -0.139828   3.10364   -0.943926    0.645817 
C -6.48684  -0.439262   -0.244358  -2.02517   -1.05989    -0.0389756
C -6.68152  -1.82371    -0.243089   1.04503    0.185546    0.226421 
N -7.99441  -2.34677    -0.298658  -1.64997   -0.292091    0.695858 
O -8.57294  -2.17226    -1.34965   -0.192611  -0.11268    -0.180369 
O -8.51435  -2.85639     0.696365   1.04633    0.437523   -1.05194  
C -5.58627  -2.67742    -0.247684  -0.723648  -0.997726    0.18364  
C -4.32009  -2.16755    -0.0454322 -0.952913   0.911439   -0.607099 
C -0.336613  1.95113     0.404718   0.294737  -0.91341    -0.0415106
C  1.00838   2.21451     0.70706    0.267465  -1.58477    -1.55424  
H  5.05743   1.5377     -0.708819  -0.0659238 -0.367916   -1.11135  
H  4.61522   3.01701    -0.115226   1.3556     2.77843     0.524226 
H  3.79402   2.5244     -1.57583   -0.198703  -0.682833    1.1734   
H  5.32067   0.916371    0.866948  -0.972879  -0.535907    0.407053 
H  4.28236   1.0731      2.25805   -0.0987172  0.144449    0.683246 
H  3.84736  -0.147897    1.12016    0.214956  -1.56635     0.0172344
H  2.43647  -0.47186    -0.853536   0.26076    0.304137   -0.159939 
H  0.120923 -0.829262   -1.3679     0.0817287 -0.692956   -0.360974 
H -2.17578  -0.149429   -1.77969    0.586415   0.065444    1.2065   
H -2.36423  -0.387391    1.31182    0.189116  -0.0229581   0.818054 
H -5.14572   1.10377    -0.117963   0.395428   1.60672     0.0222017
H -7.3695    0.197243   -0.284888   0.284184  -0.057746   -0.0682209
H -5.81631  -3.75692    -0.368342   0.495428   0.748728    0.221201 
H -3.45751  -2.79059    -0.0490124  0.246515  -0.465417    0.155204 
H -1.10681   2.65056     0.637412  -0.267846   0.301053    0.420488 
H  1.21572   3.12844     1.17115    0.467813   0.946709    0.646825 
36
Energy=-231.09816864 Properties=species:S:1:pos:R:3:forces:R:3
C  3.25375  -2.28714  -2.81027   -0.371515   -0.196385  -0.136842 
N  3.12804  -1.03967  -2.07377    1.53542    -0.771788  -1.42439  
C  4.34344  -1.03648  -1.348      0.641613    1.95945    1.36521  
C  1.92443  -0.683218 -1.51375   -2.36505     0.94931    0.574803 
C  1.34785  -1.37938  -0.435098   0.556086    0.212128  -0.485826 
C  0.137457 -0.994891  0.0638142 -0.578542    0.806761  -0.0592529
C -0.580517  0.114437 -0.415263   1.30165     0.731898   1.79881  
C -1.52404   0.776358  0.561647  -3.44394    -1.1376    -1.71757  
C -2.78999   0.284889  0.294357   0.241101    0.596901   1.82588  
C -4.1129    0.556656  0.945725   0.55294     1.65783    0.85088  
C -5.33945   0.888536  0.294884   2.73126    -0.850844   0.61684  
C -6.33453   1.49904   0.951552  -1.58154     1.08776    1.19103  
C -6.21411   1.77892   2.31601    0.984607   -0.316823  -0.495341 
N -7.24697   2.48001   2.98118   -1.26984     1.45652    0.152235 
O -8.14731   1.78676   3.40369   -0.103442   -0.0187777  0.286551 
O -7.24894   3.71216   3.025      0.439363   -1.50772   -0.0910525
C -5.10838   1.32327   3.02184   -0.411768    0.4345     0.922057 
C -4.03844   0.779201  2.3412    -0.817686   -0.355526  -0.875284 
C -0.128264  0.727782 -1.5726     1.2298     -0.566381   0.21361  
C  1.13771   0.382689 -2.07059   -0.537491   -1.88013    0.98036  
H  4.24079  -2.28522  -3.25145    0.378331   -0.332763   0.215492 
H  2.63608  -2.09253  -3.60364   -1.99839    -0.309478  -2.43705  
H  2.99413  -3.30512  -2.39872    0.317925    1.09112    0.399495 
H  5.21057  -0.643885 -1.9355    -0.640919   -0.617661   0.128786 
H  4.25581  -0.370246 -0.503245   0.0833969   0.449029   0.574811 
H  4.47066  -2.01704  -0.968847   1.01833    -0.985995   0.577791 
H  1.88166  -2.15848   0.0928542  0.0472209  -0.158404  -0.348604 
H -0.306468 -1.54065   0.857327  -0.136053   -0.297172   0.790174 
H -1.36048   1.65263   1.23593    0.213632   -1.0222    -1.04412  
H -2.87984  -0.624287 -0.232657   0.263107   -0.583463  -1.22795  
H -5.4505    0.718644 -0.723257   0.0264785  -0.346819  -1.60409  
H -7.23639   1.83538   0.442231   0.219886   -0.174352   0.0324552
H -5.13984   1.47844   4.1208     0.394502   -0.183586  -0.844347 
H -3.17775   0.413999  2.84924    0.419322    0.0818755  0.355478 
H -0.749554  1.43495  -2.07308    0.00188504  0.593566  -0.094438 
H  1.43968   0.853413 -2.95426    0.658306    0.505231  -0.966582 
36
Energy=-230.178006387 Properties=species:S:1:pos:R:3:forces:R:3
C -5.2345    3.03049    2.97664    0.608954    0.311194   0.349119 
N -4.678     3.06176    1.63467   -1.55428     1.0823     1.0307   
C -5.83589   3.27892    0.849025  -0.715336   -1.35951   -1.86371  
C -3.69221   2.18845    1.24108    2.18891    -1.31634   -0.438092 
C -3.91102   0.806181   1.09262   -0.354251    0.601731   0.064127 
C -2.88724  -0.0167722  0.723252  -0.159005    0.856748   0.283738 
C -1.59177   0.442764   0.42965   -2.84179    -3.44239   -2.03075  
C -1.07936  -0.771941  -0.477082   4.13128     3.60381    1.45098  
C  0.255436 -0.44061   -0.632484  -1.50858    -4.08636    1.31667  
C  1.21617  -1.52377   -1.00074    0.829244    0.502513  -1.87709  
C  1.87504  -2.59145   -0.319485  -1.67505     2.5201    -0.519326 
C  2.8256   -3.32011   -0.919159   1.48443    -0.958639  -0.912089 
C  3.15904  -3.08441   -2.25626   -0.652105    0.238593  -0.0596451
N  4.19185  -3.84293   -2.85407    1.01857     0.18932   -0.638801 
O  4.50452  -4.85824   -2.27002    0.234558   -0.445439  -0.081814 
O  4.76517  -3.42514   -3.86247   -0.883004   -0.257548   0.855526 
C  2.42708  -2.16982   -3.00204    0.609562    0.0899886 -0.994352 
C  1.51295  -1.34939   -2.3733     0.279964   -1.24655    0.505115 
C -1.29382   1.76564    0.714911  -0.793467   -0.307737  -0.363861 
C -2.34171   2.63891    1.04518   -0.886787   -2.03288    0.628538 
H -5.27006   4.05887    3.30838   -0.696867    0.437861   0.0920146
H -4.45792   2.63234    3.51257    1.85119    -1.33278    2.14212  
H -6.17883   2.47997    3.25633    0.742715    0.373051  -0.860914 
H -5.89986   2.56835   -0.0124911  0.166416    0.829631   0.0989967
H -6.7079    3.06728    1.449     -0.614385   -0.0286265 -0.125248 
H -5.87229   4.30355    0.583972  -0.159524    0.975539  -0.870856 
H -4.90055   0.373836   1.16034   -0.0783591   0.220456   0.352888 
H -3.04999  -1.06147    0.641308  -0.402939   -0.601817  -0.148527 
H -1.49848  -1.73337   -0.863417   0.00076237  1.60581    0.8063   
H  0.628692  0.408368  -0.130155   0.49873     0.599583  -0.0333674
H  1.66982  -2.77477    0.681558  -0.506334   -0.13593    1.5761   
H  3.39461  -4.07599   -0.379943  -0.226542    0.149178  -0.0993255
H  2.67109  -2.12422   -4.08425   -0.300887    0.22567    0.818681 
H  0.929983 -0.641829  -2.91345   -0.0468963   0.403283  -0.378569 
H -0.279984  2.09479    0.695575   0.345857    0.517951  -0.272281 
H -2.07827   3.62567    1.27001    0.0652564   1.21823    0.196996 
36
Energy=-230.395918491 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0927502 -1.8583   -5.33349    1.11824   -1.02943    1.66086   
N -1.14263   -1.56595  -4.6305     0.261081  -2.37414   -0.912321  
C -1.96685   -1.00681  -5.63648   -2.24256    0.212052   0.640536  
C -1.11384   -1.09137  -3.3408     0.0134442  0.103244   2.53128   
C -0.714724   0.218962 -3.01782   -0.170236  -0.469712  -0.568361  
C -0.681828   0.62715  -1.71625   -0.208778  -0.586015  -0.0229489 
C -1.07296   -0.186984 -0.639303  -1.7627     3.9021    -1.00065   
C -1.53039    0.837933  0.476626   1.48125   -4.57653    2.12065   
C -1.19409    0.13022   1.61753    1.35325    4.06873   -0.2442    
C -1.08365    0.842248  2.9345    -1.67151   -0.576826   0.774013  
C -0.0389417  1.37301   3.75      -1.40956   -1.49997   -2.21995   
C -0.269155   1.76759   5.00913   -0.353429   0.432485   1.82386   
C -1.56145    1.71863   5.54033   -0.161978   0.185637  -0.63699   
N -1.76603    2.10909   6.88384   -0.704034  -0.393669   0.87429   
O -0.795298   2.54873   7.46186    0.0924814  0.312085   0.428961  
O -2.86119    1.92588   7.41974    0.877118   0.232585  -0.761241  
C -2.63164    1.36754   4.72802   -0.910526  -0.0531664  0.688619  
C -2.39621    0.870368  3.46253    0.817211   1.00086    0.585036  
C -1.31947   -1.52618  -0.896097  -0.217785   0.521768  -0.740335  
C -1.4092    -1.95375  -2.22985    1.4362     1.8187    -0.0997773 
H  0.885954  -1.21983  -4.97007    0.705234  -0.170499   0.581219  
H -0.114097  -1.47891  -6.26199    0.33633    0.15783   -2.72771   
H  0.449978  -2.92161  -5.45523   -0.601999   0.854332   0.702224  
H -2.46676   -1.7741   -6.2788     0.728874   0.411422   0.258172  
H -2.77581   -0.460943 -5.1752    -0.547453   0.287411   0.263855  
H -1.36946   -0.30791  -6.16193   -0.0830793  1.00333   -1.29225   
H -0.527522   0.963511 -3.78024    0.225098  -0.251274  -0.18984   
H -0.352287   1.60601  -1.47578    0.013715   0.806439   0.00166152
H -2.00842    1.84702   0.526549   0.708028  -1.4314    -0.800509  
H -0.621128  -0.749643  1.51767    0.180843  -0.814323   0.117645  
H  0.936317   1.39778   3.39495    1.46952   -0.0147701 -0.775972  
H  0.537626   2.0893    5.666     -0.170023  -0.0157386 -0.246877  
H -3.63818    1.46722   5.18599    0.675655  -0.260933  -0.537496  
H -3.19146    0.59739   2.81037   -0.483399  -0.264142  -0.0781029 
H -1.42042   -2.20984  -0.0843196 -0.492396  -0.405679   0.229795  
H -1.58013   -2.97355  -2.3862    -0.302138  -1.1228    -0.427154  
36
Energy=-231.09782963 Properties=species:S:1:pos:R:3:forces:R:3
C -6.51776    -1.53855  -1.4662     1.05403    1.55062    -1.81985  
N -5.35381    -2.30355  -1.05963   -1.80263   -0.349035   -1.8049   
C -5.87195    -3.26147  -0.155718  -0.0279109 -1.17701     0.573671 
C -4.14899    -1.68135  -0.834588   2.28256    1.06947    -0.344914 
C -3.90517    -0.87346   0.29166   -0.264942  -0.647722   -0.363469 
C -2.69667    -0.260015  0.449803   1.09163    0.0203836  -0.346686 
C -1.62495    -0.418138 -0.445763   0.100369  -0.979383    0.400259 
C -0.240314   -0.136128 -0.0388525  0.475041   3.07306    -0.396252 
C -0.00203989  1.20147   0.225113   1.20763   -1.69061     2.69839  
C  1.28901     1.74035   0.794738   0.543104  -0.734426   -1.85368  
C  1.65138     2.76031   1.72562   -1.78486   -1.84144    -1.83124  
C  2.89753     3.24899   1.77476    2.09676    0.728895   -0.0735793
C  3.89451     2.72807   0.94455   -0.910545  -0.387648   -0.270443 
N  5.19138     3.292     0.967905   1.14858    1.37754    -0.290336 
O  5.8305      3.06852   1.97354    0.263361  -0.0519742   0.101803 
O  5.57758     4.02722   0.0566303 -0.698176  -1.12664     0.76545  
C  3.62448     1.62467   0.145795   0.991315  -0.00365159 -0.549601 
C  2.32654     1.17446   0.0164531  0.544677   0.55842     1.30384  
C -1.8719     -1.07244  -1.64203   -1.4573    -0.810228    0.494854 
C -3.08861    -1.7535   -1.80182   -0.520857   1.50563     1.32813  
H -6.39204    -0.50106  -1.18924    0.239285   0.753628   -0.560441 
H -7.22365    -1.87892  -0.806896  -2.54209   -0.110752    0.705814 
H -6.93224    -1.63321  -2.51133    0.98614   -0.00856958  0.733816 
H -6.94188    -3.06119   0.10184    1.08827   -0.491778    0.673994 
H -5.87382    -4.24171  -0.607687   0.0515737 -0.665123   -0.285982 
H -5.2136     -3.29381   0.673118   0.340232  -0.303274    1.35964  
H -4.61398    -0.799146  1.10575   -0.249048   0.102786   -0.259495 
H -2.52783     0.371274  1.285      0.124579   0.241299    0.807764 
H  0.59222    -0.871702 -0.161668  -1.20795    0.604591    0.116972 
H -0.818247    1.82294   0.470065  -0.947388   0.548183   -0.333606 
H  0.928876    3.18697   2.33698   -1.28047    0.536696    0.913756 
H  3.15996     4.08722   2.41847   -0.151186  -0.254604   -0.0490667
H  4.49466     1.19453  -0.393225  -0.897888   0.172782    0.185804 
H  2.08338     0.328509 -0.581447   0.193235  -0.108808   -0.493825 
H -1.14751    -1.03599  -2.42339    0.339688  -0.354463   -0.277574 
H -3.24761    -2.22226  -2.72303   -0.41882   -0.746829   -0.959018 
36
Energy=-233.47893789 Properties=species:S:1:pos:R:3:forces:R:3
C -4.32033  -0.0801385 -1.14408    1.01105   -1.81102   -0.40131   
N -3.68611   0.364344   0.0735835 -0.1587     0.355851  -0.64451   
C -4.5567    0.830348   1.14089    0.775095  -0.27958    0.0480663 
C -2.3128    0.40391    0.135329   0.0886748  0.0104114  0.296673  
C -1.52307  -0.593275  -0.496052  -1.16452    0.625523  -0.438249  
C -0.172461 -0.488234  -0.436344   0.636656  -0.74285    0.182444  
C  0.494213  0.441086   0.352272   0.340754   0.287841  -0.276918  
C  1.94516   0.473375   0.389931  -0.644092  -0.387831   0.14572   
C  2.76678  -0.506492  -0.0498769  0.507832   1.62435    0.440608  
C  4.20169  -0.456184  -0.030241   1.17473   -0.620529  -0.571202  
C  4.98338   0.712776   0.0390635 -1.43356   -0.0420372  0.15324   
C  6.33468   0.701263  -0.0582092  0.261938  -0.200167   0.58391   
C  7.01691  -0.491575  -0.156914   0.231624   0.0876653 -0.445627  
N  8.43353  -0.472408  -0.414104  -0.339737   1.02714    0.740261  
O  9.09099   0.522923  -0.195529  -0.517595   0.79973    0.340524  
O  8.93043  -1.45396   -0.859885   0.553279  -2.25263   -0.853255  
C  6.29999  -1.67115   -0.244593  -0.395759  -0.16539   -0.398614  
C  4.91463  -1.66888   -0.256662   0.603742   1.23194    0.658614  
C -0.292581  1.43132    0.967738   1.20549    0.365404   0.0353661 
C -1.6448    1.44476    0.843888  -0.80279   -0.924345  -0.502465  
H -5.07585   0.564693  -1.48612   -1.19111    1.01155    0.0282644 
H -4.75017  -1.10139   -1.02084    0.0553003  0.444726  -0.00778764
H -3.63328  -0.151858  -2.02701   -0.0859501  0.105424   0.999963  
H -3.91507   1.3102     1.8803    -0.326666   0.288378  -0.0644445 
H -5.37982   1.47141    0.813425   0.352279   0.0523313 -0.130042  
H -4.98448  -0.0248616  1.66351   -0.26104   -0.287717  -0.0954345 
H -1.93733  -1.36468   -1.16032   -0.0775307  0.462152   0.611955  
H  0.402684 -1.24113   -0.944639   0.145763  -0.0765235 -0.158901  
H  2.3164    1.34545    0.894529   0.42152    0.120365   0.1067    
H  2.43328  -1.36581   -0.539411  -0.845781  -1.09807   -0.349059  
H  4.4464    1.63957    0.111836   0.0295168  0.315244   0.0989697 
H  6.92643   1.55767    0.0677585  0.455763   1.22312   -0.151196  
H  6.8968   -2.54166   -0.392399  -0.0316271 -0.718676  -0.054837  
H  4.37467  -2.57205   -0.365218  -0.299406  -0.673815  -0.0549156 
H  0.237147  2.24059    1.48182   -0.33603   -0.261186  -0.0637308 
H -2.24013   2.256      1.22213    0.0608814  0.103216   0.191218  
36
Energy=-232.807249448 Properties=species:S:1:pos:R:3:forces:R:3
C  3.87554   2.12633    4.4817   -1.80578     0.717741  -0.275282  
N  3.64925   0.735713   4.1695   -0.414371   -0.0413241 -0.432318  
C  4.09561  -0.283229   5.10913   0.970433    0.928797  -0.288249  
C  3.04232   0.40849    2.97957  -0.285556   -0.180914  -0.184462  
C  1.99791   1.20955    2.44647   1.1914      0.339421   0.622653  
C  1.45761   0.863756   1.2518   -0.927799   -0.0196512 -0.24495   
C  1.74097  -0.326225   0.593268  0.220226    0.316823  -0.352524  
C  1.08905  -0.636329  -0.666376 -0.797986   -0.0962976  0.0447558 
C  0.042026  0.0274874 -1.20648   0.00169865 -0.381571  -0.238957  
C -0.774157 -0.134259  -2.4045    1.39781    -0.898976  -2.08628   
C -1.12989  -1.41943   -2.85627   0.585975    0.444331   1.1969    
C -1.60472  -1.65595   -4.10295  -0.791289    0.244635  -0.422424  
C -1.83275  -0.611861  -4.97239   0.446786    0.338221   0.101695  
N -2.18435  -0.892462  -6.34024  -1.67385     0.198486  -0.108832  
O -3.32793  -0.766147  -6.72362  -0.427298    0.382816   0.720516  
O -1.32755  -1.26983   -7.07001   1.94111    -0.577277  -0.631223  
C -1.48759   0.671143  -4.58791   0.182716   -0.0479582  0.0315856 
C -0.899482  0.917181  -3.35789  -0.832318   -1.27859    0.680263  
C  2.78226  -1.11078    1.12109  -0.362516   -0.370591  -1.29758   
C  3.44089  -0.7511     2.25284  -0.251325    0.99014    1.04839   
H  4.85469   2.33318    4.80121   1.41139    -0.163656   0.677616  
H  3.16213   2.48218    5.26101   0.337444   -0.15047   -0.20441   
H  3.74164   2.82519    3.61544  -0.131496   -0.992539   0.363759  
H  4.23206   0.235585   6.05829  -0.351067   -0.291571   0.216214  
H  3.49014  -1.18886    5.20376  -0.249013    0.567026  -0.205472  
H  5.10116  -0.580914   4.81289   0.325199   -0.419226  -0.00117663
H  1.70193   2.18013    2.86875   0.268086   -0.708857   0.10553   
H  0.686871  1.50118    0.857254 -0.0958451   0.137688  -0.153878  
H  1.48551  -1.53165   -1.10704  -0.0966594  -0.23821   -0.49534   
H -0.365712  0.896947  -0.797723  0.0985248   1.40934    1.40235   
H -0.946284 -2.22962   -2.17621  -0.0924611  -0.28456    0.103756  
H -1.94161  -2.59701   -4.41977  -0.0226679  -1.32363   -0.169596  
H -1.62636   1.41139   -5.34197   0.0798618   0.762142  -0.0621223 
H -0.601303  1.89579   -3.08866   0.234401    0.705409   0.106599  
H  3.09702  -1.98088    0.534867 -0.0537198   0.209787   0.358358  
H  4.30432  -1.28872    2.60076  -0.030032   -0.226939   0.074134  
36
Energy=-232.109719601 Properties=species:S:1:pos:R:3:forces:R:3
C  3.32669    0.0688222  -5.30213  -1.12618    1.77557  -0.867707 
N  3.85788    0.602442   -4.07092  -0.511881   0.396762 -0.291397 
C  5.09866    1.35943    -4.14503   0.0935503 -1.19157   0.750468 
C  3.18754    0.340228   -2.89906  -0.209393   0.25042   0.33281  
C  1.7683     0.311753   -2.85872   1.08883   -0.431044 -0.886098 
C  1.15645    0.0123305  -1.68623  -0.977102   0.488524  1.0786   
C  1.82597   -0.0998718  -0.474144  1.1158    -0.548747  0.0219017
C  1.18801   -0.505844    0.773863 -1.21731    1.26363   0.565864 
C  0.261721   0.293537    1.34972  -2.61445   -0.109256 -0.193464 
C -0.862895   0.0911162   2.33308   3.28347   -2.42847   1.98962  
C -1.77391    0.94535     2.98318   1.21387    0.405974 -2.00624  
C -2.34949    0.640315    4.17115  -0.451778  -0.675096  0.0651467
C -2.11607   -0.579933    4.76659   0.479999  -0.174133  0.229779 
N -2.60309   -0.822376    6.09981  -0.728484  -1.29415  -0.489019 
O -3.10956   -1.88498     6.39148   0.194325  -0.683715 -0.727558 
O -2.51419    0.0565492   6.89269   0.434376   2.047     0.940912 
C -1.21792   -1.45342     4.18058   0.222009  -0.214817 -0.0651882
C -0.537539  -1.11238     3.02295  -2.06761    0.335311  0.809905 
C  3.23158   -0.079808   -0.521792 -0.391583  -0.538132  0.932653 
C  3.90161    0.0981814  -1.68944  -0.359785   0.432366 -1.39843  
H  3.60035   -0.927471   -5.49217   0.868527  -1.41435  -0.095538 
H  3.64443    0.698174   -6.16576  -0.0776438 -0.34434   0.572412 
H  2.20738    0.0357446  -5.35491   0.840441   0.382422  0.284797 
H  5.84721    0.625986   -4.44573   0.503761   0.320789 -0.507158 
H  5.09766    2.24959    -4.78011  -0.360401  -0.366042 -0.127853 
H  5.39964    1.66244    -3.14248  -0.250319   0.193766  0.0240767
H  1.13468    0.36871    -3.75495   0.571418   0.174668  0.493778 
H  0.0820616 -0.0287814  -1.6882   -0.319992  -0.136018  0.143445 
H  1.52774   -1.41213     1.23881   0.150946  -0.1915   -0.0172107
H -0.0835743  1.18101     0.922579  0.670101   1.61864  -1.64071  
H -1.9489     1.89641     2.51686  -0.237577   0.339578 -0.0589905
H -3.08429    1.23664     4.62275  -0.588803   1.09495   0.409406 
H -1.037     -2.34277     4.73929   0.34914   -0.652027  0.0242407
H  0.177815  -1.76965     2.60422   0.315474  -0.444157 -0.0281072
H  3.76498   -0.298119    0.409682 -0.0570683  0.185887 -0.397773 
H  4.97127    0.00873147 -1.74793   0.151329   0.131294  0.128631 
36
Energy=-231.843924248 Properties=species:S:1:pos:R:3:forces:R:3
C  5.27103   3.80051  -0.779564   0.0896312  -1.1486     -1.15086  
N  5.05858   3.0159    0.413249  -0.42137     0.326609    0.0436306
C  5.98717   3.14827   1.52709    0.591963   -0.437725   -1.18518  
C  3.97654   2.1684    0.461013  -0.376574   -0.140358    0.159927 
C  2.74458   2.51961  -0.151856   1.37413     0.201662   -0.318675 
C  1.71962   1.63291  -0.107603  -0.61798     0.213893    0.0366059
C  1.73968   0.468896  0.650471  -0.00787272  0.533883   -1.42154  
C  0.502558 -0.307364  0.547252  -0.156284   -1.10003     0.347588 
C -0.159003 -0.768315 -0.538334   0.712971   -1.76078    -1.17723  
C -1.06634  -1.94262  -0.795683  -1.90928     1.76228     3.81719  
C -1.73035  -2.4697   -1.91978    1.96483     1.55842     0.0425499
C -2.85278  -3.22261  -1.82544    0.0983822  -0.944123    0.485189 
C -3.35737  -3.57124  -0.591789  -0.0666786   0.329929    0.140659 
N -4.63171  -4.2368   -0.51155    0.401441   -1.3345     -0.588986 
O -4.78389  -5.3417   -0.987719   0.825064   -0.214356   -0.479327 
O -5.52751  -3.66425   0.0164675 -1.09859     1.53319     1.19584  
C -2.75476  -3.06949   0.547581  -0.103681    0.305086    0.229275 
C -1.67169  -2.20943   0.466281  -0.76869    -1.8495     -1.1489   
C  2.96503   0.121956  1.24758   -1.46102    -1.24951     0.154915 
C  4.06103   0.91593   1.13617    0.169967    1.50582    -0.538608 
H  5.46114   4.81798  -0.600048  -0.073736    1.48566     0.598566 
H  4.41143   3.71601  -1.48445    0.683829    0.00603342  0.667213 
H  6.16949   3.47749  -1.36708   -0.393064   -0.311794    0.449664 
H  6.67458   3.94171   1.23284   -0.135238    0.226329    0.425997 
H  5.56819   3.29857   2.52589   -0.324327    0.159426   -0.457777 
H  6.60203   2.24894   1.55263    0.213659   -0.268322    0.31008  
H  2.61581   3.40362  -0.792082   0.223691   -0.337337    0.648695 
H  0.80622   1.91144  -0.601711  -0.258788   -0.0693962  -0.136731 
H  0.164278 -0.503487  1.54728   -0.319692   -0.68381     0.345568 
H  0.144715 -0.589799 -1.52077    1.42918     1.39399    -1.29448  
H -1.33526  -2.19149  -2.87847    0.0265775  -0.0411185  -0.415444 
H -3.30826  -3.67982  -2.65185   -0.443269   -0.142967   -1.21769  
H -3.24723  -3.32484   1.45758    0.0147084   0.0804821   0.747543 
H -1.24268  -1.79806   1.34138    0.0372011   0.088066    0.530673 
H  3.0221   -0.857014  1.73561    0.0965019   0.387212   -0.064948 
H  5.02426   0.605835  1.49896   -0.0175984  -0.0637426   0.218995 
36
Energy=-232.077431399 Properties=species:S:1:pos:R:3:forces:R:3
C -4.04      -0.703687  2.39007    0.0808156   0.0116385   2.32581  
N -3.24761    0.440827  2.00909   -0.628517   -0.617706    0.223346 
C -3.86633    1.7512    2.1301     0.860113    0.00735459 -0.423306 
C -1.99579    0.222078  1.4833     0.20196     0.258567    0.0561708
C -1.16673   -0.819803  1.9771    -1.30192     0.182308   -0.121588 
C  0.0442348 -1.0169    1.39964    0.89561    -0.222256    0.311499 
C  0.602835  -0.152764  0.466241  -0.0651906  -1.22128    -1.92818  
C  1.78762   -0.647214 -0.291723   0.252006    1.95927     0.575359 
C  2.57746    0.262085 -0.906509   2.26319     1.51327     0.218697 
C  4.04446    0.392543 -1.2342    -1.00606    -4.54746    -0.971455 
C  4.77257    1.24099  -2.08995   -1.95365     0.444359    0.887421 
C  5.96032    0.889321 -2.63877    0.627456    0.0253575   0.69652  
C  6.55072   -0.31219  -2.31344   -0.196212   -0.827051   -0.369464 
N  7.72424   -0.736816 -3.03179   -0.316337   -0.979923    0.782718 
O  7.99423   -1.91338  -3.14808   -0.701723   -0.60481     0.44488  
O  8.42847    0.10499  -3.484      1.02873     2.09667    -0.869434 
C  5.87391   -1.19273  -1.48904   -0.374326   -0.328873    0.115625 
C  4.60972   -0.895417 -1.00657    1.90278     1.05206    -0.33693  
C -0.226179   0.871632 -0.0254499  1.03882     0.0421616  -0.65727  
C -1.49314    1.04312   0.432163  -0.498987   -0.478158    1.19871  
H -4.41976   -1.2554    1.58074   -0.617605   -0.421745   -1.46028  
H -4.89062   -0.38486   3.03636    0.568149   -0.118665   -0.464393 
H -3.4893    -1.47805   2.9849    -0.140381    0.843577   -0.188222 
H -3.50563    2.33325   1.2817    -0.575743    0.228661   -0.057372 
H -4.95718    1.74214   2.20545    0.352645   -0.268389   -0.310745 
H -3.47355    2.26958   3.00447   -0.00777379 -0.0265144   0.392624 
H -1.50709   -1.57529   2.69913    0.0715108   0.721015   -0.299177 
H  0.641705  -1.82865   1.77396    0.202516   -0.279193   -0.0543211
H  2.05009   -1.68699  -0.237623  -0.0879047  -0.106133    0.253556 
H  2.34546    1.2772   -0.97727   -1.83213     1.49621     0.283865 
H  4.30593    2.17409  -2.34325   -0.00156772  0.375078   -0.174632 
H  6.54243    1.54388  -3.21511    0.306303    0.878227   -0.920266 
H  6.36311   -2.1285   -1.34465   -0.0144334  -0.658083    0.296761 
H  4.08239   -1.59203  -0.410142  -0.124097   -0.462689    0.308735 
H  0.163139   1.47341  -0.853768  -0.328211   -0.162455    0.324969 
H -2.16488    1.75428  -0.0135087  0.120183    0.195601   -0.0902401
36
Energy=-232.389254171 Properties=species:S:1:pos:R:3:forces:R:3
C  3.6307    5.16429  -0.590283  -0.901762   -0.10885    -1.31683   
N  4.22412   3.85356  -0.474649  -0.0826403   0.229595    0.32059   
C  5.6723    3.76483  -0.355035  -0.526863   -0.11738    -1.3032    
C  3.39854   2.75367  -0.472414  -0.146449   -0.413381    0.284423  
C  2.12184   2.79849   0.147857   0.910984    0.847095   -0.789242  
C  1.33138   1.69822   0.0903182 -0.753052   -1.11442     0.746684  
C  1.75898   0.466184 -0.388482   0.874389    0.0598424  -0.974945  
C  0.891522 -0.698303 -0.523275  -0.333981   -0.35383     1.83818   
C  0.324388 -1.25631   0.570168  -1.75666     1.58558    -2.01537   
C -0.82175  -2.17601   0.537813   0.927972   -3.00849     0.189299  
C -2.21079  -2.11434   0.759304   1.76602     1.82459    -0.100158  
C -2.99209  -3.21794   0.844637   0.00251248 -0.658256   -0.444683  
C -2.4556   -4.47014   0.639174   0.241332    0.194083    0.885556  
N -3.27071  -5.62977   0.892595  -0.282999    0.0417728   0.801789  
O -3.81245  -5.79183   1.96543    0.260221    0.989495    0.388396  
O -3.37885  -6.42778   0.0204942  0.215894   -1.23384    -1.95342   
C -1.09348  -4.59262   0.432537   0.0714668  -0.209749    0.230696  
C -0.263027 -3.48386   0.450918  -1.93338     0.00746114 -0.519753  
C  3.02049   0.430238 -1.00955   -0.674595   -0.818966   -0.32874   
C  3.80748   1.53419  -1.08666   -0.057523    1.36784     0.645339  
H  3.99072   5.86498   0.104727   0.516674    0.672741    1.35238   
H  2.51957   5.11986  -0.510822   0.946764   -0.0452608  -0.0553227 
H  3.83832   5.65844  -1.57489    0.0268068  -0.643372    0.2007    
H  6.0493    4.51847  -1.04683    0.430787    0.270621    0.327241  
H  6.10262   3.85473   0.646196  -0.423058    0.253915   -0.00638478
H  6.00131   2.81598  -0.778059   0.0386737  -0.0933921   0.241206  
H  1.67094   3.72002   0.54207    0.543695   -0.524865   -0.0871196 
H  0.359216  1.76635   0.544488  -0.363961   -0.107497    0.0151199 
H  0.784833 -1.12601  -1.50238   -0.183253   -0.0855521  -0.154697  
H  0.414771 -0.864578  1.53332    0.625464    0.915161    1.19891   
H -2.62272  -1.13649   0.922767  -0.30096     0.249148   -0.0775127 
H -4.036    -3.17652   0.934013  -1.15582     0.428219    0.438524  
H -0.746256 -5.59728   0.355524   0.611078   -0.422141   -0.13557   
H  0.782722 -3.59116   0.332769   0.653968   -0.171835   -0.0752825 
H  3.3064   -0.504758 -1.50336    0.0693808   0.382549    0.212693  
H  4.72247   1.53915  -1.65088    0.142877   -0.188626    0.0205036 
36
Energy=-232.947364814 Properties=species:S:1:pos:R:3:forces:R:3
C  4.36714  -2.56258   -4.13344   -2.00213     0.263784   -0.494424 
N  4.60422  -1.54313   -3.13994   -0.0586646  -0.577852   -0.758718 
C  5.96361  -1.03365   -3.04809   -0.510484    0.0804585   1.11604  
C  3.56897  -1.14778   -2.32549    0.00651027  0.368327    0.060351 
C  2.24192  -1.05433   -2.82236    1.0971     -0.833385   -0.364333 
C  1.25129  -0.695023  -1.96896   -0.771411    0.568106   -0.0305944
C  1.47535  -0.242519  -0.674728  -0.869381   -1.51167     1.03565  
C  0.298537 -0.168581   0.236881   1.6681      1.49263    -0.0857847
C  0.382656  0.637218   1.31958   -1.4124     -0.624046   -0.0822555
C -0.678265  1.03793    2.2041    -0.861677    0.929573    0.558709 
C -2.02561   0.683035   2.00159    1.11145    -0.460612   -0.654912 
C -3.03966   1.19014    2.74333   -0.105097   -0.0466177   0.607143 
C -2.77698   2.03662    3.79809    0.136023    0.649475   -0.672033 
N -3.87666   2.68471    4.46447   -0.323875    0.640681   -0.519662 
O -4.56304   3.50284    3.88979    0.446368   -0.167867   -0.966342 
O -4.07504   2.40211    5.60019    0.0988894  -0.847819    2.16306  
C -1.47279   2.43185    4.03458    0.0642623   0.207794   -0.212975 
C -0.436355  2.00917    3.21819   -0.999954   -1.22355    -0.199297 
C  2.79     -0.345922  -0.185402  -0.793024    0.397914    0.9623   
C  3.80309  -0.812269  -0.960107   0.155934   -0.0804654  -1.45127  
H  5.20717  -3.16166   -4.33108    1.40908    -0.375618   -0.156584 
H  4.01142  -2.11769   -5.0918     0.251894   -0.182346    0.291103 
H  3.58565  -3.31343   -3.84667    0.328841    0.837832    0.203637 
H  6.36598  -1.46531   -2.13133    0.799054   -0.201247   -0.111832 
H  6.60039  -1.21606   -3.91813   -0.504044   -0.2773      0.220446 
H  5.94904   0.0399203 -2.86171   -0.155007    0.200757   -0.193539 
H  1.94218  -1.40189   -3.82101    0.547778    0.296239    0.46725  
H  0.251702 -0.65724   -2.36319   -0.339577   -0.0650278   0.029339 
H -0.615682 -0.659368  -0.0393169  0.0259019  -0.00993165 -0.198972 
H  1.2583    1.12335    1.61322    1.49336     0.437729   -0.13821  
H -2.22486   0.026445   1.17589   -0.251389   -0.230814   -0.0356345
H -4.03472   0.87367    2.64756   -1.13255    -0.348272   -0.603374 
H -1.36167   3.14332    4.82027    0.557781    0.367517    0.36644  
H  0.552017  2.34896    3.38166    0.659295    0.290348    0.187021 
H  2.94729  -0.11412    0.873531   0.123456   -0.148305   -0.442308 
H  4.78463  -0.992777  -0.560605   0.109602    0.183579    0.10457  
36
Energy=-232.380704143 Properties=species:S:1:pos:R:3:forces:R:3
C  1.74476   -0.558031  5.52822   1.6494     0.779022   0.58943   
N  2.20724   -1.49214   4.52937   0.348506   0.279825   0.14983   
C  2.88056   -2.71605   4.93563  -0.638524   0.391081   0.41456   
C  2.04015   -1.1585    3.20569  -0.0493035 -0.144712  -0.322449  
C  0.89201   -0.445099  2.77035   0.80176    0.152382   1.22644   
C  0.7928    -0.108629  1.46051  -0.697671  -0.067988  -0.481627  
C  1.66192   -0.567876  0.478811 -0.17901    0.533611   0.10609   
C  1.42867   -0.180437 -0.90156  -0.40926    0.278137  -0.720652  
C  0.443219   0.615144 -1.37546  -0.313511   0.611773  -0.345497  
C  0.0320281  1.33435  -2.62509   3.23422   -1.99186   -2.07521   
C -1.04971    0.98375  -3.45528   0.214803  -0.265904   1.9011    
C -1.09323    1.28758  -4.77491  -0.0653736  0.856308  -0.266928  
C -0.0896301  2.03412  -5.35241   0.564013  -0.133632  -0.0146503 
N -0.0693439  2.20899  -6.78155  -0.0232432  1.53723    0.0879367 
O  0.102789   3.30576  -7.26957   0.323637   0.61969    0.722702  
O -0.24927    1.25287  -7.46166  -0.441778  -2.12324   -0.623516  
C  1.00582    2.39368  -4.58837   0.0609511  0.106502   0.0870382 
C  1.1182     1.99794  -3.26545  -1.55717    0.200484  -0.455729  
C  2.80165   -1.26606   0.916951  0.0185736  0.363489  -1.45146   
C  3.0134    -1.52865   2.23233  -0.855778   0.139413   1.18201   
H  0.749682  -0.695232  5.83578  -1.62576   -0.303476   0.0667621 
H  1.87093    0.494746  5.18376  -0.0853675 -0.685458   0.03061   
H  2.31614   -0.626009  6.49032   0.0352578 -0.15676   -0.863979  
H  2.2751    -3.5538    4.58885   0.322578  -0.24456   -0.350769  
H  3.92944   -2.7985    4.63769  -0.215946   0.0490527 -0.154217  
H  2.83444   -2.7765    6.0227    0.157001   0.12848    0.0555868 
H  0.14858   -0.015374  3.45634   0.522101  -0.545636  -0.145995  
H -0.0730538  0.454131  1.16115  -0.128501   0.138813  -0.0937607 
H  2.1228    -0.677961 -1.5524    0.145851   0.123898  -0.638754  
H -0.24697    1.10743  -0.7667   -0.897954   0.0337405  2.25599   
H -1.82685    0.398659 -3.00105  -0.329178  -0.150402  -0.00434087
H -1.9274     1.09611  -5.38069  -1.00855   -0.6833    -0.511014  
H  1.77102    2.90543  -5.12541   0.656393   0.339044   0.0927343 
H  1.9784     2.24265  -2.70044   0.629287   0.0971493  0.309659  
H  3.55419   -1.51585   0.161239 -0.206431  -0.0685951  0.352129  
H  3.93075   -1.9667    2.58188   0.0439713 -0.193598  -0.110065  
36
Energy=-232.226683113 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0391234 -5.417    -0.0355714 -1.59346     0.661676    1.38517  
N -0.156553  -4.51895  -1.15908    0.0357631  -0.564139    0.854159 
C -0.570455  -5.10597  -2.42362    0.434358    0.920655   -0.121099 
C  0.187137  -3.19791  -0.9915    -0.112605    0.226906   -0.267478 
C -0.102524  -2.51453   0.219196   0.414814   -1.33299    -0.262129 
C  0.290056  -1.22295   0.347428  -0.383608    0.432709    0.367567 
C  0.806811  -0.467109 -0.697403   0.28896    -0.316425    1.09432  
C  1.12386    0.917638 -0.369226   0.570672    0.896589   -0.23983  
C  1.54918    1.45636   0.795902   0.838886    0.221662    0.84841  
C  2.2173     2.70174   1.3152    -1.51642     1.67322    -4.01731  
C  1.80556    3.53542   2.37243   -0.358383   -1.95274    -0.147336 
C  2.11527    4.85296   2.43411    0.849912   -0.0139409   0.234577 
C  2.92711    5.42426   1.47882   -0.481814    0.307304   -0.167438 
N  3.11346    6.85206   1.47944   -0.565477   -0.283621    0.897182 
O  2.53521    7.55507   2.28076   -0.540204   -0.550479    0.641666 
O  3.83797    7.3164    0.661791   1.56184     0.479594   -1.82543  
C  3.34912    4.65665   0.40843    0.0548997  -0.197805   -0.244875 
C  2.95195    3.33639   0.272283   0.334233    0.829176    1.53974  
C  1.09979   -1.15144  -1.89083    0.478093    1.66719     0.0391047
C  0.836938  -2.47592  -2.03464   -0.795764   -0.888288    0.896038 
H  0.734775  -6.12062  -0.133636   1.05433    -1.08519    -0.638427 
H -0.997258  -5.9605    0.136201   0.439977    0.206188   -0.147662 
H  0.197983  -4.91791   0.93984   -0.298014   -0.00398501 -0.995951 
H  0.168859  -4.77795  -3.15471    0.0706038  -0.613282   -0.367238 
H -0.704391  -6.19118  -2.41313    0.370841    0.377254    0.29282  
H -1.50465   -4.65547  -2.75802   -0.33599     0.0123626   0.132293 
H -0.491667  -3.01218   1.11856   -0.00899648  0.111424   -0.765624 
H  0.0824722 -0.736072  1.28331    0.0191381   0.198764    0.177806 
H  0.941676   1.51645  -1.24168    0.339453    0.791026   -0.201493 
H  1.73037    0.899219  1.65965   -0.48842    -2.28925     1.01523  
H  1.16987    3.08604   3.11172   -0.196018   -0.00117807  0.332658 
H  1.87626    5.46088   3.25433   -0.721246    0.552249    0.938266 
H  3.91144    5.18936  -0.323583   0.352989   -0.0330922  -0.629636 
H  3.24601    2.76883  -0.570614   0.161214   -0.295313   -0.590529 
H  1.62672   -0.590688 -2.67039   -0.248963   -0.289764    0.140336 
H  1.15467   -3.02544  -2.9022    -0.0255985   0.145546   -0.197858 
36
Energy=-233.141881012 Properties=species:S:1:pos:R:3:forces:R:3
C  0.854883   0.851925  -5.74171    1.25861     1.13909    0.232911  
N -0.0374669  1.07303   -4.62878    0.537479    0.255278  -0.539811  
C -1.30533    1.7297    -4.90374    0.189242   -0.407021   0.736456  
C  0.377818   0.699225  -3.37213   -0.267782   -0.0638361  0.173936  
C  1.17311   -0.461436  -3.17957   -0.147143    0.851605  -1.01369   
C  1.58692   -0.765949  -1.92468    0.0114935  -0.807937   0.418674  
C  1.13869   -0.110178  -0.784912   1.94975     0.723295   0.694138  
C  1.91274   -0.372227   0.464191  -2.41017     0.397068  -0.418333  
C  1.42374    0.0744418  1.64318    1.37202    -1.51782   -0.0957837 
C  1.87126   -0.363642   2.93545   -0.140815    0.423854   1.63332   
C  2.48158   -1.59673    3.23427   -0.31176     0.552217  -1.40829   
C  2.78249   -1.98182    4.49791    0.367732    0.255564   0.330726  
C  2.5647    -1.12893    5.55771   -0.524216    0.145498   0.393033  
N  2.7362    -1.61321    6.90289    0.747912    1.38415    0.107885  
O  3.06852   -0.862618   7.79557   -0.0656412   1.01757   -0.227503  
O  2.56575   -2.77092    7.10217   -0.462774   -2.31706   -0.256826  
C  1.95348    0.0899061  5.32553   -0.38787     0.1263    -0.174835  
C  1.53988    0.453891   4.05438    1.10398    -1.06831    0.00209515
C  0.358853   1.04363   -0.982406   0.273071   -0.0820099  1.2555    
C  0.0125498  1.46422   -2.22627    0.0203216  -0.754531  -1.11647   
H  0.491253   0.184215  -6.46665   -0.717348   -1.26406   -0.766613  
H  1.85494    0.498045  -5.39882   -0.807885    0.273842  -0.125592  
H  1.05643    1.7812    -6.33548   -0.250289   -0.16645    0.693856  
H -1.65784    2.12872   -3.95232   -0.0938479   0.386294  -0.3157    
H -1.26933    2.48514   -5.69351    0.318179   -0.0546859  0.311491  
H -2.05259    0.987285  -5.1829    -0.0745774  -0.243239  -0.318898  
H  1.60188   -1.04683   -4.00505   -0.590774    0.386281   0.310342  
H  2.20974   -1.6347    -1.80906    0.271      -0.151453   0.1247    
H  2.76783   -1.01937    0.409722   0.0166896  -0.0614294 -0.0661629 
H  0.597363   0.706625   1.72531   -1.00852     0.883667  -0.309794  
H  2.6452    -2.25894    2.40523    0.218738   -0.241895  -0.118445  
H  3.30412   -2.86384    4.72021    0.321929   -1.27565   -0.0230513 
H  1.75385    0.659218   6.20408   -0.239289    0.645762   0.237148  
H  1.03651    1.37015    3.89264   -0.336484    0.649094  -0.0265182 
H  0.112911   1.63683   -0.0950294 -0.00532917 -0.0915769 -0.513763  
H -0.491406   2.39991   -2.38786   -0.135634    0.0725425  0.179859  
36
Energy=-232.843074827 Properties=species:S:1:pos:R:3:forces:R:3
C -4.61575    4.20605    2.25241    0.554374  -0.221212    0.883073 
N -4.70748    3.0374     1.39812   -2.19155    1.88481     0.552356 
C -5.93324    2.37989    1.7867    -0.148471  -0.860355   -0.504126 
C -3.66932    2.26664    0.93107    1.15864   -0.0914138  -0.205911 
C -3.11524    1.26357    1.73523   -0.482982   0.228574   -0.938277 
C -2.07419    0.542948   1.24113    1.24247   -1.45799     0.0417861
C -1.5497     0.726825  -0.0518166 -0.0918837 -1.28498     0.302386 
C -0.593651  -0.182374  -0.676347  -0.332451   1.38096    -0.691238 
C  0.0792996 -1.17376   -0.121878   0.355585  -1.22754     1.03898  
C  1.04005   -2.04272   -0.749289  -0.392581   0.31468    -0.204236 
C  1.55633   -1.81041   -2.01176    0.830185   0.386357   -1.34086  
C  2.49415   -2.64837   -2.59969    0.459213   0.139576    0.113006 
C  2.86875   -3.81724   -1.92539   -0.887486   0.0454189   0.619637 
N  3.7899    -4.75246   -2.48219    0.388546   1.86625    -0.11294  
O  4.38117   -4.39034   -3.47658    0.0617277 -0.192694   -0.673831 
O  4.03586   -5.73532   -1.85611    0.126543  -1.60755     0.587479 
C  2.32684   -4.08415   -0.661911  -0.623616   0.190231    0.173976 
C  1.45121   -3.17144   -0.071377   1.02536   -1.39494    -0.389949 
C -2.1575     1.6727    -0.851136   0.535825   0.0530173   0.321357 
C -3.13949    2.45882   -0.36367   -1.29059    0.917212    1.42794  
H -3.85389    4.83657    1.89764    1.11217    0.964763   -0.544591 
H -4.29479    3.86921    3.26778   -0.280323   0.334667   -0.118301 
H -5.53602    4.84187    2.36888    0.653268  -1.02051    -0.517971 
H -6.4729     2.93657    2.56973    0.120518  -0.398434   -0.674741 
H -6.45967    2.27486    0.842091  -0.947121   0.0878933   0.106947 
H -5.76728    1.36361    2.11806    0.0552825 -0.425506    0.436256 
H -3.62465    1.00332    2.63237    0.156978  -0.0234259   0.702962 
H -1.62332   -0.261212   1.84679   -0.294964   0.493854   -0.22802  
H -0.405765   0.0301941 -1.74405   -0.135013   0.00310696  0.629793 
H -0.0822613 -1.5349     0.892328  -0.265323   0.596627    0.054379 
H  1.27463   -0.906614  -2.5566     0.0869595 -0.334284    0.205389 
H  3.0505    -2.38896   -3.51526   -0.677472  -0.198617    0.420856 
H  2.501     -5.01521   -0.122183   0.338231   0.298665   -0.38554  
H  1.11292   -3.43532    0.906674  -0.335795   0.197517    0.378913 
H -1.78257    1.86299   -1.81154    0.340205   0.0544388  -1.20973  
H -3.55812    3.24337   -0.955416  -0.224452   0.300822   -0.257208 
36
Energy=-230.952164502 Properties=species:S:1:pos:R:3:forces:R:3
C -0.357829   1.77154    5.66069   0.195798  -0.242996   0.275087  
N -0.709159   0.678958   4.77346  -0.577652  -0.613478   1.97432   
C -0.129027  -0.539503   5.29205   0.254637   0.103336   0.213772  
C -0.850396   0.74795    3.40771  -0.379244   0.767915  -1.25749   
C  0.271971   0.664331   2.57516  -0.81741   -0.104041   0.469346  
C  0.0870344  0.762025   1.23223   0.659652   0.147291  -1.11322   
C -1.17853    0.903907   0.633208  2.30983   -3.98088   -1.85514   
C -0.940013   0.205252  -0.831004 -1.89846    4.47088    1.47886   
C -1.45383   -0.814269  -1.49411  -1.0838    -0.52823    1.01151   
C -1.70188   -0.89823   -2.91058   0.96625   -0.10068   -0.267482  
C -1.8797     0.197026  -3.73711   0.205095   1.20123   -0.558739  
C -2.05646    0.0752812 -5.10871   0.33736   -0.299807  -0.362348  
C -2.14216   -1.20705   -5.66504   0.501722   0.399266   1.31989   
N -2.32569   -1.35425   -7.07357   1.04707   -1.46184    0.129796  
O -1.33862   -1.53824   -7.75282   0.104214   0.513873  -0.00811075
O -3.44938   -1.49842   -7.44101  -1.49513    0.318827  -0.689579  
C -2.00012   -2.32604   -4.83499  -0.31055    0.0729589  0.115665  
C -1.73926   -2.15663   -3.47419  -0.565019  -0.468026  -1.56203   
C -2.27552    0.913209   1.46959   0.205262   0.225567  -1.40395   
C -2.12067    0.898642   2.80963   1.22295    0.418788   1.85913   
H -0.309944   2.67167    5.12094  -0.130968   1.30587   -0.805496  
H  0.675484   1.57839    6.03807  -0.494387   0.469784   0.065602  
H -1.025      1.95874    6.54645   0.282175  -0.646676  -0.787674  
H  0.385417  -1.15253    4.53456  -0.115411   0.301074   0.3572    
H  0.506659  -0.134326   6.07447   0.854627  -1.12792    0.0579688 
H -0.850223  -1.1499     5.81881  -0.527137  -0.346399  -0.126294  
H  1.1984     0.376188   3.01195   0.67083    0.256721   0.100426  
H  0.95062    0.689218   0.549811 -0.35707   -0.0104143  0.456016  
H -0.607904   1.08165   -1.41589   0.292316  -0.689438  -0.170065  
H -1.89547   -1.69229   -1.02596   0.231918   0.229158   0.55598   
H -1.82026    1.20604   -3.3231   -0.0606878 -0.363933  -0.0484245 
H -2.01644    0.929659  -5.80407  -0.310085  -0.387867   0.682656  
H -2.14686   -3.34911   -5.18182   0.221518   0.446743  -0.270435  
H -1.60994   -3.06117   -2.92125   0.1068    -0.139157   0.484604  
H -3.2356     1.04483    1.06948  -1.19241   -0.157547  -0.568256  
H -2.96386    0.984051   3.45976  -0.354597   0.0200593  0.24691   
36
Energy=-232.275751548 Properties=species:S:1:pos:R:3:forces:R:3
C -4.71119  -4.14255  -2.51996    1.2747     1.5354    -1.84644  
N -3.7354   -3.98282  -1.45726   -1.0173    -1.99408   -0.0458779
C -4.28265  -4.61988  -0.281069  -0.0427909 -0.134844   0.116344 
C -2.9507   -2.87475  -1.24181    0.783117   1.37236   -0.351336 
C -3.47537  -1.75188  -0.590882   0.634019  -0.831425  -0.153491 
C -2.67013  -0.670131 -0.421675   0.14428    1.20642    0.665885 
C -1.3245   -0.634744 -0.832327  -1.511      1.0369     2.53868  
C -0.590548  0.544032 -0.300792   1.56782   -0.768222  -2.51885  
C -0.615841  1.32274   0.765097  -1.47383   -0.516234   0.804035 
C  0.23911   2.42283   1.13585    0.913799   0.066113  -0.690191 
C  0.346398  3.59227   0.404241  -0.177801   1.08893   -0.666742 
C  1.22462   4.61034   0.750107  -0.0369464  0.45328    0.465265 
C  2.09381   4.41143   1.83      -0.186425  -1.2404     0.144835 
N  3.05876   5.38018   2.23483   -1.55633    0.773105  -1.00087  
O  3.17857   6.33381   1.49608    0.518154   0.349646  -0.345056 
O  3.54872   5.28263   3.316      0.958988  -0.360153   1.2177   
C  2.0216    3.21725   2.55802   -0.269285  -0.489822  -0.24087  
C  1.0655    2.2554    2.22749    1.16344    0.870198   0.726585 
C -0.809714 -1.77785  -1.40792    0.25659    1.32717   -0.127674 
C -1.60315  -2.83883  -1.66229   -1.96808   -1.05888   -0.115203 
H -5.26039  -5.01925  -2.33654   -0.685077  -0.939313  -0.070922 
H -4.13515  -4.32569  -3.45916   -0.436614   0.389202   0.279274 
H -5.4587   -3.32673  -2.72089    0.745147  -0.189932   0.408506 
H -4.81316  -3.92176   0.386344  -0.161385  -0.427048  -0.0885111
H -4.89993  -5.38833  -0.738122  -0.487464  -0.076347   1.09322  
H -3.54413  -5.16911   0.287364   0.575457   0.245404   0.276009 
H -4.42594  -1.84429  -0.121898  -0.650119   0.323523  -0.0618851
H -3.05154   0.22565   0.0968582  0.120145  -0.517251  -0.300481 
H  0.214385  0.71167  -1.03866    0.0553903  0.483297   0.45657  
H -1.30196   1.19842   1.60112   -0.39352   -0.602901  -0.252045 
H -0.319434  3.76605  -0.444003   0.211655  -0.181579   0.249684 
H  1.19807   5.61488   0.29702    0.118408  -0.8119    -0.0106789
H  2.72552   2.95653   3.3486    -0.192353   0.510842  -0.199053 
H  1.05585   1.39129   2.85507   -0.275802  -0.501672  -0.0113578
H  0.179787 -1.78752  -1.75426    1.2998    -0.0322359 -0.197109 
H -1.22534  -3.69467  -2.17777    0.181213  -0.357562  -0.147948 
36
Energy=-230.92070681 Properties=species:S:1:pos:R:3:forces:R:3
C -7.15713  -0.357518    0.0573378   1.31833   -0.92791   -1.97459  
N -5.95479  -0.20242     0.855367   -1.70853   -0.104894   0.981635 
C -6.31679   0.676675    1.94316     0.230783  -0.130822   0.306723 
C -4.66735  -0.114637    0.381244    1.08562   -0.105652  -1.15354  
C -4.18179   1.09567    -0.127886   -0.07      -0.863334   0.266693 
C -2.91086   1.12922    -0.608325    1.43936    0.904084  -0.645436 
C -2.04468   0.0202521  -0.58482     3.0096     2.77111    3.69713  
C -0.473013  0.482164   -0.0867798  -2.79819   -0.792274  -3.96764  
C  0.450878 -0.447851    0.070178   -0.544362  -1.16867   -0.679166 
C  1.84608  -0.392611   -0.29494     0.800831   0.833579   1.03386  
C  2.35352  -0.159192   -1.56078    -0.0845285  0.505925  -1.15754  
C  3.71457  -0.0437285  -1.80895     0.314659   0.283781   0.21816  
C  4.61129  -0.254884   -0.754183   -0.945042   0.588116   0.333246 
N  6.01823  -0.0893683  -0.951447   -0.587821  -1.61516    1.5627   
O  6.68301   0.00138036  0.0581865   0.381534   0.63197    0.161167 
O  6.44939  -0.300102   -2.04149     0.642616   0.395901  -1.68744  
C  4.113    -0.527928    0.525834   -0.301561  -0.287623   0.0970201
C  2.73506  -0.551276    0.747732    1.99135   -0.367092  -0.0452268
C -2.52179  -1.14161    -0.0143452   0.41416    0.142825  -0.750098 
C -3.80301  -1.23116     0.398406   -2.2088     0.458548  -0.144162 
H -7.95109  -0.592189    0.704198   -0.991752  -0.269249   0.891119 
H -7.00713  -1.25444    -0.591119   -0.0982092  0.656547   0.127199 
H -7.50748   0.490381   -0.593072    0.707029  -0.27012    0.462653 
H -6.71547   1.64159     1.59067    -0.184414  -0.201912   0.307986 
H -7.01669   0.057056    2.49693    -0.627689   0.60235    0.315466 
H -5.5061    0.854811    2.63687     0.494146   0.147094  -0.120513 
H -4.76723   1.97161     0.0206931  -0.316998   0.492233  -0.378298 
H -2.49631   2.07081    -1.00623    -0.241462  -0.385595   0.327119 
H -0.147731  1.46931    -0.461226   -0.519025  -0.513664   0.436676 
H  0.243239 -1.48031     0.345959   -0.576416   0.133202   0.0665991
H  1.67173   0.00466066 -2.39825     0.0959737 -0.0784552  0.32926  
H  4.12879   0.320238   -2.76344    -0.435708  -0.516086   0.472937 
H  4.74955  -0.792958    1.37027     0.125016   0.383066  -0.465024 
H  2.44157  -0.731632    1.75867    -0.468684  -0.0390366  0.251295 
H -1.92118  -2.00082    -0.00023346  0.828898  -0.914495   0.314414 
H -4.19643  -2.15261     0.768647   -0.170718  -0.378291   0.207624 
36
Energy=-231.021441068 Properties=species:S:1:pos:R:3:forces:R:3
C -5.67988  -1.06492    3.86048   -1.00525    1.02495    -2.3926   
N -4.40312  -1.5142     3.33604   -0.785966  -1.28791     1.581    
C -3.63042  -2.00943    4.4527     0.0594494  0.00246802  0.29687  
C -3.69165  -0.916786   2.32268    0.221851   0.899191   -1.29991  
C -2.90692   0.213598   2.58011   -0.409637  -0.805607   -0.323907 
C -2.24041   0.785371   1.54278    0.800992   1.15938    -0.43827  
C -2.26733   0.276948   0.230756   5.10579   -0.0352822   1.19181  
C -0.737708  0.641343  -0.343161  -4.69865    1.26892    -1.0818   
C  0.116899 -0.0616472 -1.06329   -0.0779904 -1.73932     0.151346 
C  1.03876   0.391021  -2.07308    0.25359    0.863835    0.376512 
C  1.7961    1.54163   -1.9431     0.808912   1.18005     0.213487 
C  2.65588   1.98491   -2.93891    0.630842  -0.265147   -0.0971384
C  2.69529   1.28838   -4.15321   -0.0880293 -0.999583    0.811387 
N  3.59931   1.63782   -5.20522   -2.23574    0.686945   -0.305108 
O  3.1954    1.36112   -6.31419    0.43128   -0.551526   -0.665848 
O  4.51758   2.35833   -4.96827    1.50396    0.475558    0.457521 
C  1.90678   0.142023  -4.31261   -0.566105   0.0134874   0.294279 
C  1.12015  -0.316314  -3.25447    0.654262   0.201903   -1.37856  
C -2.9906   -0.877908   0.0158205  0.552477   0.844896   -0.756899 
C -3.72702  -1.42415    1.00537   -1.18926    0.142081    1.92644  
H -5.89382  -1.61585    4.72914   -0.565349  -0.52713     0.869803 
H -6.45427  -1.35343    3.10911    0.24475    0.499665    0.32843  
H -5.82885   0.0195145  4.11838    0.51931   -0.548902   -0.434175 
H -2.80901  -1.33906    4.75294   -0.288899  -0.250063    0.241074 
H -4.41552  -2.14508    5.19139    1.08834   -0.0253891   0.867399 
H -3.23981  -3.0046     4.28762    0.442598  -0.234136   -0.496892 
H -2.74142   0.48706    3.59495   -0.115798   0.583278    0.424945 
H -1.60561   1.67069    1.71599   -0.313194  -0.491213    0.0605602
H -0.790932  1.72905   -0.528998   0.473649  -0.420259    0.29985  
H  0.197613 -1.14693   -1.03515   -0.725871  -0.0952885   0.304827 
H  1.77733   2.10198   -1.00571   -0.0960002 -0.225278   -0.285088 
H  3.39763   2.78623   -2.78798   -0.724047  -0.31535    -0.0505435
H  1.81735  -0.394416  -5.25745    0.469746   0.29159     0.247907 
H  0.578244 -1.21588   -3.44882   -0.358404  -0.322435    0.281094 
H -3.06149  -1.27681   -0.951139   0.211994  -0.634574   -1.14083  
H -4.34867  -2.27304    0.821326  -0.229614  -0.363801   -0.0789649
36
Energy=-231.830426249 Properties=species:S:1:pos:R:3:forces:R:3
C  1.95555   4.70875   1.66449   0.0356295   0.507659  -0.364399  
N  1.27036   4.11276   0.533186  1.37256     1.52395   -0.887825  
C  0.519257  5.14032  -0.152811 -0.236676    0.0466112  0.33406   
C  0.753616  2.84027   0.472181  0.00814443 -1.48201    0.375875  
C -0.51295   2.5648    1.00111   0.73059     0.191217  -0.713235  
C -0.972874  1.2873    0.940383 -1.05028    -0.702044   0.134396  
C -0.258219  0.234855  0.338518 -3.37066     0.961916   0.166004  
C -1.13365  -0.968479  0.161649  3.08334    -1.27353    0.0703919 
C -2.37319  -1.27068  -0.178028 -0.544104    1.9608    -1.38015   
C -2.96769  -2.53449  -0.557916  0.595151   -1.06447    1.04122   
C -3.31363  -2.98733  -1.81872   0.131992    0.155945  -1.13735   
C -3.83039  -4.25684  -2.03929   0.35176    -0.535222   0.200963  
C -4.08992  -5.07894  -0.935646  0.489701    1.21848    0.0126899 
N -4.64823  -6.37838  -1.12443   1.48329    -0.394631   0.491306  
O -3.98016  -7.19478  -1.72167  -0.109831    0.148477  -0.56566   
O -5.64409  -6.61761  -0.516536 -1.55448    -0.329265   0.496692  
C -3.77842  -4.61989   0.350251 -0.406565    0.195906   0.00198499
C -3.18155  -3.36938   0.519047 -0.842939   -1.76627    0.0360448 
C  0.956102  0.544784 -0.237999 -0.598314   -1.26718    0.577445  
C  1.47639   1.78431  -0.124944  0.0291707   2.04286    0.828319  
H  1.96578   4.03932   2.47419   0.140502   -1.0916     1.07373   
H  1.35091   5.58812   1.99399   0.622973   -0.290843   0.094502  
H  3.01607   5.05027   1.51162  -0.909109   -0.286442  -0.415644  
H -0.344773  4.76988  -0.727681  0.390584    0.0981904  0.418025  
H  0.2792    5.79558   0.679927 -1.29698     0.734871  -0.441654  
H  1.14825   5.74058  -0.796419  0.340831   -0.0615159 -0.489157  
H -1.12457   3.38665   1.28843  -0.303949    0.287213   0.58064   
H -1.97146   1.04107   1.33909   0.546373    0.230151  -0.173929  
H -0.420617 -1.80212   0.292354 -0.602389   -0.390006  -0.251042  
H -3.14013  -0.537342 -0.421255  0.374029    0.780873   0.239596  
H -3.12309  -2.36067  -2.69281  -0.0486865  -0.0886857  0.319496  
H -3.93987  -4.70186  -3.04182  -0.130706    0.601923   0.574465  
H -4.03713  -5.16555   1.2579    0.12031    -0.211129  -0.520427  
H -2.94515  -3.11231   1.52834   0.235657    0.410266   0.219386  
H  1.53566  -0.212841 -0.673053  0.564445   -0.939972  -0.74113   
H  2.45046   2.00642  -0.502804  0.358642    0.0775072 -0.205621  
36
Energy=-230.535774722 Properties=species:S:1:pos:R:3:forces:R:3
C -4.6636   -3.69247   -3.18578    0.688447   -1.2364    -0.459596 
N -4.0046   -3.51542   -1.90504    0.513109   -1.95459   -0.218137 
C -4.76747  -4.18699   -0.876707  -0.67896     0.227758  -0.185701 
C -3.31618  -2.39223   -1.51197    0.887142    1.19947   -0.31578  
C -4.00194  -1.28704   -0.994187   0.658111   -0.600758  -0.307391 
C -3.28233  -0.189301  -0.641546   0.234603    1.71397    0.846797 
C -1.87969  -0.120544  -0.733641   0.360425    0.0775249  5.34565  
C -1.15349   0.571901   0.651569  -1.43337     1.20519   -4.14874  
C  0.158298  0.720414   0.634604   0.973764   -1.12378   -0.665742 
C  1.03842   1.70094    1.22835   -0.628784    0.760978   1.36101  
C  1.78174   1.52392    2.38182    0.734547   -0.545715   0.739504 
C  2.53542   2.54362    2.94709    0.537321    0.365495  -0.32831  
C  2.47455   3.82115    2.37662   -0.304519   -1.26967   -0.650303 
N  3.25175   4.88084    2.93684   -0.252109    0.790605  -1.68975  
O  4.19514   5.28344    2.29072    0.302943   -0.360053   0.161658 
O  2.78113   5.4316     3.88219   -0.219444    0.457972   1.66872  
C  1.69736   4.02403    1.2294     0.00417207 -0.103686   0.0936647
C  1.02262   2.95081    0.64507    0.494881    1.37597    0.544116 
C -1.22028  -1.24685   -1.18043   -0.00759052  0.785694  -0.332704 
C -1.90943  -2.32281   -1.6132    -1.694      -0.942454  -1.0248   
H -5.33239  -2.90194   -3.36368   -1.04626     1.38252   -0.417993 
H -5.28728  -4.61446   -3.09403    0.746297    0.495614  -0.515308 
H -4.02517  -3.79154   -4.10626   -0.0706085   0.0534549  1.1313   
H -4.77817  -3.66727    0.0949036 -0.0883687  -0.144847  -0.533474 
H -5.73088  -4.26967   -1.37214   -0.906381    0.0335312  1.26238  
H -4.44873  -5.21068   -0.733026   0.553468   -0.321876   0.200772 
H -5.03206  -1.40459   -0.755212  -0.63872     0.289137  -0.185995 
H -3.79308   0.693201  -0.220711   0.178078   -0.512319  -0.0953923
H -1.74746   1.3268     1.19727    0.0750409  -0.873846  -0.333628 
H  0.840287  0.0960589  0.0599656 -0.565103   -0.448525  -0.474925 
H  1.83989   0.536469   2.84507   -0.160774    0.288932  -0.160482 
H  3.27209   2.38007    3.75063   -0.775133   -0.0616929 -0.316722 
H  1.53034   5.00655    0.787522   0.4474     -0.223915   0.255368 
H  0.48275   3.18564   -0.246024  -0.363407   -0.27864   -0.30276  
H -0.17788  -1.23157   -1.29147    1.24187    -0.105243   0.186433 
H -1.40382  -3.16549   -2.03175    0.201925   -0.395823  -0.133756 
36
Energy=-232.197726012 Properties=species:S:1:pos:R:3:forces:R:3
C  0.766546  -5.59749  -0.526647  -0.411076  -0.278642   0.171613  
N  0.767967  -4.52541   0.450463   2.02855   -2.5172     0.360905  
C  0.631554  -5.15177   1.74545   -0.631535   1.03298    0.273664  
C  0.274288  -3.25387   0.278849  -0.342351   1.00322   -0.760968  
C -1.09158   -2.99655   0.44625    1.14517    0.172829   0.199123  
C -1.53846   -1.7293    0.242309  -1.44583    1.99009   -0.0514034 
C -0.693228  -0.654373 -0.0904658  0.446222   0.670407   1.00883   
C -0.923345   0.801226 -0.0409464 -0.53082   -0.193538  -0.118742  
C -2.08516    1.30689  -0.411944  -3.17212   -0.179072   0.19078   
C -2.63719    2.64721  -0.382374   1.77823    0.467296  -0.0267946 
C -3.944      3.06524  -0.203912  -1.05971   -0.252689   0.278318  
C -4.30513    4.40574  -0.206953   0.236956   0.616561   0.537246  
C -3.32458    5.36628  -0.484671   1.05908   -1.00588    0.667451  
N -3.57064    6.77438  -0.4667    -1.1843    -0.725511  -1.74687   
O -3.43661    7.29586  -1.55281    0.615705   0.626017  -0.205072  
O -4.07981    7.28359   0.481957  -0.135933   0.464446   1.31491   
C -2.00378    4.95518  -0.703271   0.0853641 -0.403798  -0.352747  
C -1.66888    3.60347  -0.607238  -0.137868   2.34851   -0.31627   
C  0.657812  -0.918032 -0.180916  -0.21761   -0.469511  -0.387281  
C  1.12341   -2.17869  -0.0631672  0.035101  -2.20768    0.076505  
H  0.693252  -5.1953   -1.4945     0.0235858  0.616393  -1.38934   
H -0.15934   -6.20184  -0.368696   0.447177  -0.0647424 -0.150467  
H  1.64588   -6.29852  -0.531663  -0.589639   0.862017   0.548229  
H  1.58185   -5.52833   2.15702   -0.337476   0.378214  -0.139158  
H  0.141247  -4.38107   2.33372    0.492461  -0.0393476  0.932221  
H -0.0873105 -5.95909   1.70486   -0.162243  -0.648441   0.0144062 
H -1.69614   -3.76146   0.872276  -0.583716  -0.357727  -0.173492  
H -2.60751   -1.49309   0.376865   0.506674  -0.187322  -0.0323035 
H -0.139874   1.50644   0.289671  -0.252809  -0.903845  -0.223284  
H -2.95957    0.712574 -0.671438   0.524609  -1.034     -0.0983662 
H -4.72497    2.33225   0.0102332  0.256922   0.142381  -0.124132  
H -5.29604    4.76814   0.112194   0.511216  -0.463245  -0.451402  
H -1.21056    5.63531  -1.01431   -0.461721   0.121612   0.333607  
H -0.634522   3.38112  -0.75325    0.229404  -0.384787  -0.051855  
H  1.32148   -0.153643 -0.453698   0.780586   0.931806  -0.105673  
H  2.15879   -2.39649  -0.209751   0.45375   -0.12781   -0.00219035
36
Energy=-231.640656411 Properties=species:S:1:pos:R:3:forces:R:3
C -1.77578   0.182071   5.84496  -0.908871   -0.149335   -0.079722
N -1.46658   1.06154    4.73368   0.94905     0.815876    3.257   
C -1.98181   2.35679    5.11194   0.174665    0.43391    -1.10607 
C -1.42557   0.726729   3.40094   0.0293677  -0.828873   -0.9756  
C -2.60352   0.683393   2.64568   1.13922     0.159443    0.351697
C -2.51778   0.323468   1.33789  -0.461163   -0.274079   -2.68902 
C -1.30144   0.0297963  0.693773  1.27855     2.71522    -1.02801 
C -0.772847  0.221304  -0.753859 -2.51693    -1.19883     0.141571
C -1.00541  -0.853879  -1.48395  -0.204577   -1.15744    -0.193334
C -0.817565 -1.0911    -2.89413   0.5051      0.759908   -0.78088 
C  0.420724 -1.18775   -3.50377   1.19701    -0.303324   -0.380485
C  0.566336 -1.34666   -4.87522  -0.101717   -0.615937   -0.314298
C -0.579026 -1.32385   -5.68074  -0.271245    0.452867    0.983535
N -0.495012 -1.43497   -7.09991   0.567104   -1.36401     0.849562
O  0.471948 -2.01634   -7.54323   0.489483    0.236321   -0.24024 
O -1.44864  -1.10556   -7.73282  -1.09091     0.769062   -1.0214  
C -1.83736  -1.19031   -5.08071  -0.00933781  0.312902    0.380744
C -1.94333  -1.11826   -3.69071  -0.234908   -0.105767   -1.58068 
C -0.147236  0.147549   1.44007  -0.39239    -0.605208    0.706715
C -0.204625  0.424452   2.75913  -0.801808    0.127096    2.22642 
H -1.44233  -0.790211   5.62738   0.553761   -1.40041    -0.297579
H -2.88728   0.118347   5.93415   0.330032   -0.00199739  0.313383
H -1.35818   0.450754   6.85399  -0.167307    0.290187   -1.19875 
H -1.88055   2.55376    6.19139   0.236845   -0.0343521  -0.732767
H -1.43985   3.03702    4.46078   0.201575    0.740777    0.436253
H -3.01741   2.47205    4.82136  -0.795302    0.0601573   0.222482
H -3.49083   1.07879    3.07975  -0.646622   -0.26114     0.110043
H -3.427     0.290381   0.714194  0.379808    0.100016    0.32466 
H -0.396519  1.12116   -1.2726   -0.233562   -0.424837    1.19002 
H -1.45872  -1.76816   -1.10483  -0.111604    0.304256    0.707404
H  1.32707  -1.2038    -2.89439  -0.345985    0.0970191  -0.106513
H  1.52242  -1.60742   -5.35793  -0.502105    0.494541    0.40853 
H -2.76024  -1.07244   -5.64895   0.500735   -0.278478   -0.128736
H -2.94089  -1.05336   -3.31477  -0.219169    0.0640966   0.512238
H  0.779004 -0.088308   1.00924   1.10076    -0.0167606  -0.571002
H  0.681708  0.439598   3.35505   0.382447    0.0871228   0.302824
36
Energy=-231.368100573 Properties=species:S:1:pos:R:3:forces:R:3
C -3.38973   -1.35421   5.30789   1.65148   -0.645334    0.0597751
N -3.82008   -1.29892   3.92375  -2.65331   -0.347953    2.56363  
C -4.79938   -2.35328   3.79901  -0.0736668 -0.00219155 -1.422    
C -3.06208   -0.963611  2.82695   1.07227    0.4512     -0.552055 
C -2.23103   -1.91497   2.22354  -0.779398   0.925343    0.184878 
C -1.48127   -1.53179   1.15665   1.49696    0.0602095  -2.36262  
C -1.5263    -0.238684  0.603052 -2.30317    0.447931   -1.73016  
C -1.31767    0.334897 -0.808138  1.89448   -1.78524     0.538989 
C -0.0399371  0.53832  -1.07114   1.22038   -1.35553    -0.100458 
C  0.619324   0.798379 -2.33187  -0.450098   1.21747    -0.799631 
C  1.14624   -0.115409 -3.22724   0.087543  -1.0902     -0.397311 
C  1.69749    0.264928 -4.44331  -0.186861   0.302473   -0.329635 
C  1.80049    1.63014  -4.73796  -0.966358  -0.332262    0.591831 
N  2.31972    2.05382  -6.00115  -0.0191252  1.66149     1.49341  
O  1.87301    3.08954  -6.44529  -0.408501  -0.0279626  -0.463503 
O  3.30222    1.50567  -6.39196   1.0097    -1.208      -1.02776  
C  1.30399    2.5686   -3.82468   0.0848065  0.00355767  0.248536 
C  0.681059   2.1387   -2.6518    0.996829   0.889355   -1.50534  
C -2.40458    0.660963  1.17073   0.308137  -0.233636    0.978127 
C -3.10294    0.336997  2.27854  -0.639649  -1.04364     2.05304  
H -3.21622   -0.375483  5.64824   0.30097    1.47679     0.599174 
H -2.40394   -1.8778    5.34707  -0.352777  -0.0265871   0.338216 
H -4.07508   -1.84137   6.05468   0.485442   0.397889   -1.25367  
H -5.42062   -2.46329   4.70245   0.143666   0.294714   -0.792134 
H -5.33635   -2.08464   2.8935   -0.876595  -0.198831    0.0560862
H -4.33353   -3.30131   3.56576   0.18141   -0.79234     0.21303  
H -2.33297   -2.93057   2.52391   0.449734  -0.487433    0.242818 
H -0.824761  -2.26147   0.653317 -0.358539   0.261247    0.236173 
H -2.0395     0.479148 -1.63192   0.0423324 -0.273035    1.22232  
H  0.770451   0.343582 -0.370789 -0.479981  -0.10337     0.616818 
H  1.07967   -1.18484  -3.01528  -0.0233993  0.341445    0.0466094
H  1.95314   -0.448736 -5.24357   0.0499438  0.30695     0.774281 
H  1.43267    3.64447  -3.9448   -0.0652661 -0.415996   -0.435917 
H  0.300032   2.91807  -2.02886  -0.239763   0.00393007  0.469462 
H -2.45133    1.64379   0.808761 -0.243792   1.05817    -0.576774 
H -3.72437    1.05696   2.76477  -0.355831   0.269379    0.221773 
36
Energy=-232.922338829 Properties=species:S:1:pos:R:3:forces:R:3
C  4.2188    1.67968      1.40282   -0.579954  -1.81491   -1.01862   
N  3.06995   1.19503      2.19939    3.11649    1.26917    1.00471   
C  3.26191   0.679091     3.53222   -0.0369951 -0.375422   0.133494  
C  1.87447   1.01406      1.59312   -2.33053    0.304496  -0.918625  
C  1.69605  -0.000319251  0.616599  -1.6606     1.28831    0.837478  
C  0.448731 -0.162871     0.0436014  0.145508   0.102576   0.633241  
C -0.671922  0.635044     0.342997   0.735306  -0.699248   0.521017  
C -1.96646   0.306732    -0.151341  -0.504601  -0.363242  -1.45464   
C -2.31434  -0.522462    -1.1746     0.223247   0.320377   0.433745  
C -3.65569  -0.763406    -1.65902    0.293161   0.0289541  0.21912   
C -4.71564   0.122786    -1.41847    0.390202   0.640024   0.448306  
C -5.98999  -0.194864    -1.7857    -0.131671  -1.15046   -0.699701  
C -6.22684  -1.4264      -2.46121   -1.08042    1.35085    0.60833   
N -7.62993  -1.73719     -2.72038    0.351878  -0.984903  -0.215553  
O -8.47076  -0.897889    -2.45815    0.291021  -0.0841941 -0.0948912 
O -7.89794  -2.86247     -3.14736    0.438492   0.943166   0.25871   
C -5.16829  -2.24237     -2.8152    -0.794422   0.43535    0.0876199 
C -3.91381  -1.91845     -2.40979    1.18355   -0.0239732 -0.0402612 
C -0.504726  1.61144      1.3239     1.86581    0.251666   0.348816  
C  0.746709  1.83818      1.93515   -0.177965  -0.870824  -1.30977   
H  4.01113   2.63828      0.952256  -0.0229276  0.679853   0.470493  
H  4.22817   1.01862      0.499381   0.536252   0.115127   0.353135  
H  5.22462   1.63993      1.86892   -1.06628    0.0253736  0.0624165 
H  4.22272   0.947044     4.02672   -0.716754  -0.0197739 -0.69057   
H  2.43029   1.03005      4.12332   -0.1936     0.306397   0.596997  
H  3.1477   -0.424066     3.53008    0.385641   0.13028    0.00268926
H  2.40123  -0.760428     0.452372   1.04354   -0.386081  -0.224103  
H  0.288993 -1.0628      -0.4922    -0.104521  -0.451761  -0.768356  
H -2.76706   0.854574     0.271334  -0.600248   0.496394   0.576903  
H -1.57149  -1.11555     -1.67209    0.332417  -0.142139  -0.0637975 
H -4.49726   1.08922     -0.937178  -0.233281  -0.608009  -0.247589  
H -6.82773   0.447889    -1.61051   -0.170212   0.183865   0.127698  
H -5.32785  -3.07837     -3.42926   -0.322456  -0.993135  -0.495647  
H -3.09936  -2.58193     -2.72046   -0.195207   0.359546   0.309788  
H -1.2879    2.26922      1.60194   -0.703434   0.297062   0.0905748 
H  0.818974  2.71729      2.57136    0.293549  -0.560759   0.116829  
36
Energy=-230.703103418 Properties=species:S:1:pos:R:3:forces:R:3
C -6.96615   -0.849828   -0.954707   1.49893    0.0321256  1.06418  
N -5.72483   -0.593272   -1.72083   -2.11256   -0.592597  -0.962508 
C -5.64137   -0.858691   -3.13725   -0.379933   0.7658    -0.26461  
C -4.55658   -0.435099   -1.05776    2.30336    0.804524   1.50588  
C -3.99406   -1.49796    -0.303907   0.687901   2.11281   -0.0960766
C -2.7854    -1.29576     0.33547    0.285426   0.425006  -0.530532 
C -2.07065   -0.082947    0.315814   3.35216   -1.8461    -3.5517   
C -0.415816  -0.291591    0.0644484 -2.08696    3.03957    3.17817  
C  0.347987   0.812696    0.294235  -1.11589   -0.26922    0.478588 
C  1.65377    0.980705    0.93316    0.862542  -1.31008   -0.7742   
C  2.73394    1.42803     0.158676  -0.553691   0.45922   -0.521301 
C  4.01512    1.30974     0.610671   0.433892  -0.305866   1.56352  
C  4.24207    0.763506    1.90651    0.678512   0.26928   -1.45123  
N  5.64402    0.540969    2.25099    0.464501   0.895397   0.773898 
O  5.99414   -0.545188    2.67273   -0.509875   0.337047  -0.282518 
O  6.39737    1.51262     2.1574    -0.841012  -0.932729  -0.260671 
C  3.1747     0.441723    2.72434    1.13101    0.323354  -0.472557 
C  1.91087    0.539214    2.23831   -1.6413     0.0790099 -0.324751 
C -2.60783    0.951263   -0.449246  -1.83711   -0.313843  -0.272574 
C -3.84555    0.813664   -1.11275    0.247471  -0.853494   1.50101  
H -7.61757    0.00666095 -1.0391    -0.529968   0.10726   -0.631865 
H -6.64688   -0.768466    0.115212  -0.178819  -0.463763  -0.591678 
H -7.50935   -1.80887    -1.0799     0.538064   0.529562  -0.340739 
H -5.31096   -1.87078    -3.4628    -0.0968675  0.415222   0.482797 
H -6.63541   -0.657077   -3.50525   -0.446177  -0.28677   -0.466559 
H -5.00854   -0.0922731  -3.62932    0.0466464 -0.487159   0.345466 
H -4.34179   -2.4863     -0.36927   -0.828332  -0.801185   0.0665694
H -2.28424   -2.16222     0.682703   0.373166  -0.601695   0.589936 
H  0.0779118 -1.2153      0.215281  -0.332993  -0.915727   0.0241469
H -0.0613955  1.7956      0.162415  -0.670189   0.334592  -0.107045 
H  2.52695    1.89004    -0.819606   0.163696  -0.447321   0.490824 
H  4.86722    1.62811     0.0465817  0.17581    0.0428601 -0.247331 
H  3.33869    0.168853    3.72438    0.253907  -0.486893   1.00206  
H  1.09072    0.28817     2.91975    0.170186   0.0270697 -0.522548 
H -2.14774    1.90421    -0.508908   0.546778   0.50764   -0.130243 
H -4.25789    1.71817    -1.55395   -0.0522778 -0.592912  -0.263808 
36
Energy=-230.319562964 Properties=species:S:1:pos:R:3:forces:R:3
C -6.9362   -0.929729   -0.173416  -1.78045     2.35749   -0.258688 
N -6.07237   0.27965    -0.130743  -1.97522    -1.39192    0.487067 
C -6.44971   1.60162    -0.566066  -0.0756608  -0.154429  -0.459302 
C -4.76413   0.00801773  0.0794851  2.83524    -0.0836064  0.99927  
C -4.00143  -0.703924   -0.882715   0.473435    0.824034   1.85589  
C -2.66158  -0.935053   -0.633833  -1.1152      0.398498   0.335773 
C -1.99113  -0.53228     0.536826   1.51089     1.92653   -3.97391  
C -0.495075 -0.424918   -0.100575  -0.501255    0.616373   3.74364  
C  0.465192  0.526491   -0.26896   -2.5209     -1.03409    1.88705  
C  1.867     0.215046    0.0270772  0.807796    0.0649667 -1.88977  
C  2.56177   0.217499    1.24526   -1.70994     0.0931703  0.285094 
C  3.92299   0.140226    1.27429    0.962904   -0.128028  -1.49884  
C  4.63322   0.0111761   0.0462751 -0.0185344   0.428366   1.80979  
N  6.08744   0.061205    0.170914   0.756306   -0.755989  -1.08433  
O  6.60949   1.03139     0.687044  -0.678072   -0.455599   0.0102138
O  6.72147  -0.879589   -0.312113  -0.787981    0.842914   0.434387 
C  3.946    -0.121962   -1.14606    1.04162    -0.248975   0.808801 
C  2.59308  -0.0097745  -1.1505    -0.728939   -0.158495  -0.182371 
C -2.73258   0.193217    1.46816   -0.717655   -0.1699    -0.482968 
C -4.10764   0.448537    1.28072    0.748647   -1.48055   -0.865521 
H -7.05334  -1.32353    -1.17154    0.526839   -0.62294   -0.42777  
H -7.92884  -0.434321   -0.0233681  0.171125   -0.718476   0.319597 
H -6.83217  -1.72979     0.587879   0.603637    0.935713  -0.491182 
H -7.54223   1.78917    -0.669555   0.799309   -0.465919   0.196505 
H -6.02008   2.29406     0.141125  -0.106363    0.443043   0.44116  
H -5.94552   1.84323    -1.52389   -0.406009   -0.142431  -0.0385447
H -4.34628  -0.888235   -1.85694   -0.79782    -0.369664  -0.773189 
H -2.07574  -1.25017    -1.45843    0.372248   -0.685348  -0.515539 
H -0.129661 -1.40716     0.0458116  0.694242   -1.01655   -0.0728703
H  0.194068  1.55194    -0.430269   0.0395984   0.35043    0.151983 
H  1.98498   0.270334    2.1822     0.336501    0.105182  -0.533289 
H  4.49125   0.150254    2.18127    0.00799157  0.0959812  0.297033 
H  4.46189  -0.352623   -2.03041    0.701842   -0.045342  -0.950503 
H  2.08269  -0.133932   -2.11182    0.0419408   0.220712   0.5141   
H -2.31572   0.522652    2.38525    0.564227    0.325879   0.519776 
H -4.63564   0.883603    2.12615   -0.0763475   0.0989673 -0.598548 
36
Energy=-230.619477434 Properties=species:S:1:pos:R:3:forces:R:3
C -1.79436    1.09409    5.8253   -0.690279  -0.370209  -1.67545   
N -0.808346   0.568965   4.85251   0.117929   0.458256   2.62215   
C  0.596996   0.494398   5.17007   0.026714   0.619216   0.67996   
C -1.17387    0.4109     3.55988  -0.9325    -0.854749  -2.34618   
C -1.531      1.52714    2.75934  -0.0914364 -2.02492   -0.443876  
C -1.87282    1.31748    1.43655   0.312467  -0.405079   0.746263  
C -1.91944    0.0525679  0.820111  3.92399    2.45003   -2.60393   
C -1.37272    0.428282  -0.732226 -2.33193   -3.71776    1.8287    
C -0.732751  -0.385818  -1.61729  -1.98534    0.573608   1.95523   
C -1.13298   -0.400354  -3.02059   1.6732     0.517999  -0.83003   
C -2.38257   -0.676963  -3.59391  -0.193814   0.189777   1.62626   
C -2.51633   -0.822124  -4.94327   1.31471    0.329079  -1.2204    
C -1.37241   -0.644194  -5.77325  -1.34617   -0.379785   0.1356    
N -1.56309   -0.922867  -7.19405   0.378853  -0.684907  -0.600245  
O -2.40867   -0.288036  -7.79586   0.256792  -0.127052   0.459467  
O -0.901006  -1.831     -7.70134  -0.451942   1.11282    0.841899  
C -0.16801   -0.244442  -5.22436  -0.798104  -0.328212  -0.815116  
C -0.053957  -0.138051  -3.87578   0.307369   0.150418   0.660235  
C -1.53954   -1.04035    1.59772   0.105869   0.43133    1.11679   
C -1.19525   -0.895157   2.95842  -1.12465    1.12875   -0.787928  
H -1.99828    0.334191   6.56423   0.432408  -0.0788854  0.696578  
H -2.75813    1.0997     5.25575   0.608221   0.413426   0.273235  
H -1.65566    2.09763    6.27716   0.430741  -0.625025  -0.366578  
H  0.954594  -0.432372   5.67276  -0.438259   0.40803   -0.238656  
H  1.14202    0.652214   4.25234   0.332     -0.294628  -0.344136  
H  0.85731    1.37255    5.79543  -0.0504775 -0.476553   0.0802963 
H -1.35691    2.51847    3.05762  -0.0726673  0.885244   0.768147  
H -1.90023    2.17464    0.814463 -0.403941   0.6617    -0.40211   
H -2.03734    1.12687   -1.16812  -0.484441   0.730193  -0.195541  
H -0.0339722 -1.12331   -1.2725    0.105228  -0.261051  -0.0712639 
H -3.25964   -0.762532  -2.93303   0.518493  -0.0944941 -0.364513  
H -3.44901   -1.04421   -5.41911  -0.283561  -0.107124   0.00574892
H  0.635286   0.017695  -5.8468    0.883297   0.0846582 -0.760715  
H  0.911613   0.193737  -3.47874  -0.488959  -0.245237   0.0444462 
H -1.55986   -2.03152    1.22285   0.124416  -0.612501  -0.539834  
H -1.06423   -1.81588    3.52226   0.315778   0.543626   0.0654901 
36
Energy=-231.297655918 Properties=species:S:1:pos:R:3:forces:R:3
C  1.91243   -4.83185   0.617333  -0.654627  -1.62996    2.62915  
N  1.22866   -3.91969   1.56953    1.71555   -1.25478   -0.500074 
C  0.807877  -4.2419    2.91095   -0.085479  -0.868786  -0.303239 
C  0.789304  -2.76673   1.01533   -0.362752   2.96929   -0.794137 
C -0.261832  -2.76798   0.0616479  1.12795    1.53307    0.900136 
C -0.693205  -1.56174  -0.457459   0.694309  -0.82351    0.903413 
C -0.139283  -0.311082 -0.12402   -3.64883   -1.32569    0.846507 
C -1.28603    0.609977 -0.62666    1.69116    2.12931    0.782726 
C -2.48952    1.14831  -0.283936   1.24607   -1.4624     0.648676 
C -3.09316    2.36339  -0.786843   0.152285  -0.0740421 -0.690022 
C -2.93552    2.74985  -2.12568    0.480018  -0.628808  -0.265814 
C -3.38563    3.96104  -2.56172   -0.700506   0.833773   0.905874 
C -4.06219    4.81648  -1.64544    0.624225   0.0558397 -1.78397  
N -4.41       6.13508  -2.16772   -0.438255   0.350023   1.01614  
O -3.98857    6.46206  -3.26119   -0.140911  -0.295913   0.295376 
O -5.07874    6.87614  -1.44383    0.528208  -0.811523  -0.539363 
C -4.33388    4.38588  -0.359981   0.0115665  0.448465  -0.916219 
C -3.84711    3.18946   0.0579068  0.160453  -1.28131    0.726606 
C  0.87247   -0.30695   0.835046  -0.0554621 -0.740199  -0.303107 
C  1.36833   -1.50522   1.39127   -0.897145  -0.172671  -1.65322  
H  1.28485   -5.16498  -0.1952    -0.1864     0.561908  -0.592972 
H  1.95227   -5.75661   1.24702    0.590057   0.260322  -0.484793 
H  2.94452   -4.59625   0.285999  -0.813993   0.427796   0.332102 
H  1.60737   -4.54952   3.62205   -0.291592   0.213702  -0.612304 
H  0.279009  -3.38401   3.29631    0.145906   0.381654   0.202732 
H  0.0367309 -5.03749   2.86228    0.329696  -0.113439   0.201755 
H -0.86215   -3.60972  -0.120304  -0.167084  -1.1228    -0.250755 
H -1.61857   -1.57367  -0.973249  -0.490672  -0.0745709 -0.785615 
H -0.770982   1.12163  -1.39652    0.0883703  1.03656   -1.2514   
H -3.08994    0.69731   0.482333   0.0814328 -0.238351   0.63733  
H -2.45106    2.04928  -2.82414   -0.223242   0.480686   0.417042 
H -3.27529    4.29823  -3.57156    0.109803   0.0414058 -0.25993  
H -4.94819    4.95774   0.270121  -0.498798   0.792524   0.667489 
H -4.09396    2.87632   1.07823    0.30394   -0.0360363 -0.412969 
H  1.35908    0.585447  1.13537    0.0843798  0.804217   0.212101 
H  2.25741   -1.41588   2.01126   -0.509626  -0.36576    0.0747457
36
Energy=-230.56343234 Properties=species:S:1:pos:R:3:forces:R:3
C  0.387685 -2.19741     5.2235    2.85931    -0.631435  -0.487475 
N  0.493508 -2.55473     3.78854  -0.119336   -0.608432   1.40438  
C  1.39499  -3.52559     3.21507  -0.534376   -0.720333   0.651078 
C -0.134207 -1.72462     2.92461  -1.98589     1.41652   -1.9381   
C  0.334279 -0.402128    2.71029  -1.7062     -1.01658   -0.77178  
C -0.325739  0.399948    1.79836   0.0391395  -0.815122   0.329759 
C -1.4652    0.00404045  1.07238   3.61811     0.757316  -3.72765  
C -1.19251   0.805324   -0.383135 -3.80207    -1.97805    2.00033  
C -1.56326   0.449338   -1.64467  -0.17469     0.432033   2.35682  
C -2.09323   1.43199    -2.57569   1.12589    -0.331907  -1.0962   
C -2.9173    2.53293    -2.30084   0.465204   -0.468113   1.30922  
C -3.44498   3.28123    -3.31144   0.257766   -0.293424  -1.76679  
C -3.11106   2.95637    -4.65756  -0.826242    0.561596   1.00905  
N -3.80179   3.71582    -5.69645  -0.914922    0.298603  -0.373352 
O -3.21601   4.64821    -6.21385   0.0208018  -0.539138   0.211671 
O -4.97208   3.42008    -5.94814   1.47496     0.0430597  0.508211 
C -2.19743   1.95419    -4.92697  -0.696681    0.954401  -0.126339 
C -1.7117    1.20416    -3.90495   0.45143    -0.604983   0.404232 
C -1.90722  -1.30469     1.26027   0.599298   -0.370896   0.885481 
C -1.28696  -2.16814     2.1881    0.0242117   1.85798    0.228315 
H  0.103378 -1.1721      5.40509  -0.729551    0.0395875 -0.405107 
H  1.46604  -2.17443     5.52332  -0.485634   -0.285381   0.564416 
H -0.14041  -2.90793     5.8919    0.0184987   0.306631  -0.794241 
H  2.29857  -3.15657     2.67948  -0.61789     0.210601   0.359239 
H  1.68575  -4.14409     4.04998   0.571956   -0.31011    0.211717 
H  0.832025 -4.21248     2.5508    0.230496    0.475016  -0.0426079
H  1.26837  -0.0682074   3.05377   0.81782     0.154713   0.826578 
H  0.179857  1.27821     1.48933   0.175443    0.86905    0.0464496
H -1.21157   1.84534    -0.188847  0.26777     0.846547   0.251649 
H -1.57029  -0.582048   -1.94007  -0.0968897  -0.177549  -0.145613 
H -3.12099   2.79083    -1.24949  -0.00907747 -0.198895  -0.618209 
H -4.08664   4.12156    -3.14487  -0.214559    0.138934   0.193721 
H -1.84927   1.80568    -5.90582   0.187495   -0.217912  -1.13124  
H -0.980208  0.42825    -4.15583  -0.37595     0.228288   0.317532 
H -2.76635  -1.68414     0.769078 -0.524052   -0.135543  -0.633656 
H -1.79258  -3.11186     2.37931   0.608421    0.112922  -0.011503 
36
Energy=-232.130488079 Properties=species:S:1:pos:R:3:forces:R:3
C  2.63133    4.34617   -0.197609   0.491962   0.268354  -2.13951  
N  1.44102    4.08473   -1.04891    0.634455   0.0152229  0.368313 
C  0.678538   5.06832   -1.78129    1.17499    1.12463   -0.093157 
C  0.834183   2.8924    -0.849961  -0.93917   -2.7073    -0.144927 
C  0.248582   2.56996    0.402039  -0.185813  -1.30105   -1.81441  
C -0.382513   1.34899    0.548782   0.0931093  0.7568    -0.621909 
C -0.466095   0.372593  -0.462071  -0.428797   1.49667    1.0314   
C -1.29198   -0.759554  -0.17698   -0.530788  -1.60784    0.678736 
C -2.05178   -1.1426     0.886806   0.67561    1.3961    -0.361111 
C -2.86921   -2.32596    1.0744    -0.0300574 -0.669399  -0.751233 
C -2.26202   -3.5899     1.0529     0.756027   0.460871  -0.111604 
C -3.01443   -4.72718    1.03787   -1.76443   -0.188849   0.242604 
C -4.43363   -4.61644    1.08965    1.14865   -0.720669  -0.19431  
N -5.18047   -5.86434    0.956346  -0.511648  -0.474252  -0.71609  
O -5.11531   -6.67243    1.8635     0.117926   0.475651  -0.228562 
O -5.78929   -6.06701   -0.0965848  0.658649   0.628274   1.17632  
C -5.03143   -3.37902    1.24158    0.325319  -1.19997   -0.0834544
C -4.26151   -2.26106    1.22179    0.730215   1.47202    0.259897 
C  0.0824463  0.701314  -1.70083    0.919914   1.13271    0.343436 
C  0.753944   1.92452   -1.91052   -0.407107  -0.541214   1.50779  
H  2.80732    5.40968   -0.142656  -0.331325   0.42488    0.569424 
H  3.44473    4.03294   -0.900133   0.0953285 -0.199282   0.764246 
H  2.80093    3.83821    0.773836  -0.925117   0.271172  -0.774987 
H -0.173964   4.73015   -2.41246    0.936391  -0.312929   0.756145 
H  0.335138   5.77604   -1.04279   -0.770679   0.592276   0.211988 
H  1.38722    5.64935   -2.40593   -0.332343  -0.271102  -0.17275  
H  0.0928401  3.28325    1.15634    0.368739   0.840591   0.711414 
H -1.00492    1.23844    1.39899   -0.114249  -0.343076   0.808671 
H -1.2217    -1.47288   -0.955422  -0.213189  -0.86594   -0.872227 
H -2.17857   -0.490221   1.72906    0.0617597  0.623079   0.235027 
H -1.16206   -3.64769    1.06128   -0.666412   0.0195566 -0.158176 
H -2.59077   -5.70972    1.01021    0.221827  -0.218504  -0.0518825
H -6.06395   -3.3088     1.41594   -1.13881    0.0341886 -0.0253128
H -4.76923   -1.29997    1.35808    0.409367  -0.263033  -0.184556 
H  0.0807551  0.0223461 -2.51468   -0.197126  -0.620969  -0.471376 
H  1.28134    2.02772   -2.85605   -0.333178   0.47232    0.306127 
36
Energy=-230.930668783 Properties=species:S:1:pos:R:3:forces:R:3
C  1.22342  -0.766078    5.38039  -0.412235   1.17038   -1.45012   
N  0.731099 -1.53727     4.21639   1.69334   -0.637787   1.90284   
C  1.19759  -2.8816      3.97861  -0.465822  -0.473153  -0.0829807 
C  0.104683 -0.89273     3.20563  -1.59216    1.3464    -1.74244   
C  0.79488   0.0515487   2.40166  -2.03527   -0.555535  -0.0604507 
C  0.118533  0.665544    1.36429  -0.0307415 -0.618129   0.696119  
C -1.2366    0.439223    1.0568    2.55307   -1.58968   -4.01514   
C -1.16652   0.651421   -0.59682  -3.37716   -0.0672969  2.00535   
C -1.76429  -0.00266503 -1.63147   0.188936  -0.64327    1.75323   
C -2.34072   0.527329   -2.85108   0.774835   0.803462  -0.458549  
C -1.56098   1.33237    -3.69404   0.64854    0.0186822  0.394881  
C -2.12106   1.98531    -4.7522   -1.39219   -0.209979  -0.362279  
C -3.50833   1.8034     -5.01954   1.4275     1.00624   -0.659326  
N -4.04702   2.62316    -6.10131  -1.04615   -0.291142   0.223175  
O -3.30199   3.39335    -6.67742  -0.107899  -0.348077   0.20088   
O -5.25223   2.52841    -6.34402   1.08467   -0.115034   0.300088  
C -4.25167   0.910417   -4.27008   0.434538   0.624814  -0.718694  
C -3.6778    0.297784   -3.20315   0.388329  -1.07254    1.17552   
C -1.90615  -0.510411    1.82711   0.733366  -0.182198   0.704737  
C -1.27699  -1.16037     2.91008   0.594148   1.62218   -0.452809  
H  0.52791  -0.865221    6.19983   0.0117928 -0.640371   0.559201  
H  1.06055   0.303468    5.09261   0.502169  -0.521473   0.0968942 
H  2.27832  -0.878577    5.70446  -0.686872  -0.368283  -0.457583  
H  2.29411  -3.05679     4.05881  -0.583316   0.424788  -0.0384281 
H  0.671369 -3.49058     4.69723   0.185594  -0.777591   0.548762  
H  0.839922 -3.25047     2.99575   0.379213   0.482248   0.336634  
H  1.83878   0.16024     2.42346   1.01832    0.15146    0.553313  
H  0.712286  1.17327     0.648646  0.396948   0.737443  -0.327447  
H -1.03908   1.69204    -0.740414  0.349559   0.965944  -0.233594  
H -1.93193  -1.06125    -1.58296  -0.35895   -0.510316   0.623229  
H -0.481413  1.4178     -3.4926   -0.672208   0.0522411 -0.0665674 
H -1.56386   2.61735    -5.41227   0.1897     0.192441  -0.10024   
H -5.23504   0.674956   -4.55111  -1.1141    -0.0284115 -0.256868  
H -4.29409  -0.41268    -2.64147   0.413992   0.315383  -0.00788272
H -2.93157  -0.733566    1.67855  -0.68801   -0.164531  -0.41708   
H -1.91864  -1.76578     3.54616   0.594531  -0.0993121 -0.166374  
36
Energy=-231.212010002 Properties=species:S:1:pos:R:3:forces:R:3
C -6.48995   -0.81851   -2.14445    0.693097  -0.779631   -1.81542  
N -5.31943   -1.71767   -1.96869   -1.12346    0.140641    0.317819 
C -5.35201   -3.16138   -1.97368   -0.795342  -0.0962769  -0.97468  
C -4.22635   -1.15194   -1.40778    2.68584    1.38859     0.591133 
C -4.26772   -0.633174  -0.0873386  1.77986   -0.00601327 -1.58531  
C -3.11771   -0.0875843  0.451514   1.06809   -0.443423   -0.0666323
C -1.89271    0.0176164 -0.234396   1.52376   -3.48018     0.342259 
C -0.436507  -0.164374   0.32367   -1.78035    4.44343    -0.126311 
C  0.24571    1.01048    0.223971  -0.145953  -1.65482     0.961273 
C  1.46688    1.26207    0.964334   0.574117   0.474296   -0.89004  
C  1.91693    0.569344   2.09759   -0.933137  -0.6697     -0.373597 
C  3.02659    0.981739   2.77457    0.976342   1.37995    -0.402967 
C  3.75389    2.10568    2.28788   -0.41143   -0.881195    1.01311  
N  4.85837    2.57193    3.12212    0.266219   0.264434    0.930949 
O  5.99179    2.27039    2.79865   -0.519982   0.176433   -0.168998 
O  4.58357    3.18768    4.15446   -0.0189872 -0.71958    -1.37     
C  3.38873    2.71128    1.09979    0.627248  -0.372427    0.942536 
C  2.26209    2.30155    0.462772  -0.710202  -0.101436   -0.665542 
C -1.84374   -0.519115  -1.52008   -2.3427    -0.205021   -0.99999  
C -2.98672   -1.0754    -2.13267   -0.300445   1.15105     1.06113  
H -7.37998   -1.41343   -2.28215   -0.413573  -0.207732    0.603287 
H -6.30918   -0.462644  -3.19038   -0.250872   0.531567    0.535182 
H -6.66924    0.0698022 -1.50472    0.569884  -1.00814     0.0317352
H -4.7346    -3.71873   -1.23365   -0.315302   0.898895   -0.358214 
H -6.39449   -3.41008   -1.84891   -0.425356  -0.557279    0.340792 
H -5.10773   -3.51783   -2.99509    0.289044  -0.0852865   0.32557  
H -5.06291   -0.821185   0.571707  -1.09029    0.0420038   0.300685 
H -3.11537    0.0685674  1.49941    0.030575   0.51422     0.828023 
H  0.0378158 -0.907919   0.908398  -0.651847  -0.949197    0.0977504
H -0.150754   1.8237    -0.352716  -0.0187387  0.153466   -0.0735751
H  1.36298   -0.324804   2.42466    0.334204   0.608021   -0.0185428
H  3.39643    0.488188   3.64936   -0.0594254 -0.17663     0.261145 
H  4.00123    3.44858    0.672393   0.624803   0.933143   -0.300498 
H  2.01223    2.79609   -0.482238  -0.12161   -0.285842    0.442098 
H -0.969288  -0.470264  -2.117      0.745764  -0.0425079  -0.166972 
H -2.8934    -1.32631   -3.18678   -0.359864  -0.377827    0.430824 
36
Energy=-230.990183674 Properties=species:S:1:pos:R:3:forces:R:3
C  2.0443    -3.15635   -3.54257   -0.806478  -2.30939   -0.187303 
N  0.57182   -3.10275   -3.34047    1.45852    0.294015  -0.790849 
C -0.404529  -3.61971   -4.26807   -0.143737  -0.169174   0.0319592
C  0.16407   -2.20422   -2.41534   -1.10513    1.55099    2.34451  
C  0.384153  -0.814232  -2.59944   -1.01982   -1.16725    1.83743  
C -0.0736113  0.0668895 -1.63785   -1.03499    0.0334796  0.628371 
C -0.730759  -0.321156  -0.454745  -3.37815   -0.99446   -0.933689 
C -1.88426    0.377196   0.317389   3.9574     2.03545    1.9104   
C -1.41985    0.889918   1.49088    0.218076   0.579524  -0.814817 
C -1.92047    1.97132    2.34535   -1.59297   -0.408198  -0.14689  
C -2.15941    1.71898    3.70399    0.716266  -0.662798  -0.0971236
C -2.92109    2.56934    4.44995   -0.498424   1.57298   -0.471273 
C -3.43784    3.7483     3.83995   -0.0455961 -1.22431    1.09529  
N -4.35221    4.52362    4.67431    0.229854   1.48446    0.3425   
O -5.55145    4.44857    4.48354    0.739036  -0.319662  -0.111985 
O -3.83841    5.27684    5.5044    -0.377754  -1.03447   -0.787655 
C -3.09763    4.06636    2.53812   -0.348737   0.107302   1.33331  
C -2.36449    3.18734    1.80817    0.890601  -0.860473  -1.01746  
C -0.973797  -1.68376   -0.288299   1.63798   -1.45004   -1.55017  
C -0.518297  -2.6355    -1.22523    0.87361    1.28653    0.0811997
H  2.27923   -3.19985   -4.59516    0.147624   0.673969  -0.499455 
H  2.2269    -4.21881   -3.24074    0.631041   0.481178   0.198719 
H  2.74887   -2.51207   -2.97778   -1.25859   -0.0911066 -0.348507 
H -0.155467  -3.54552   -5.35064    0.0919001  0.131182   0.71995  
H -0.540341  -4.65305   -3.98892   -0.125436  -0.842104  -0.407335 
H -1.39646   -3.15703   -4.08918    0.69375    0.142763  -0.148216 
H  0.694446  -0.405056  -3.51502    0.721616   0.0988439 -0.856325 
H -0.107615   1.08957   -1.91253    0.242356   0.953314   0.0384428
H -2.87005    0.665822   0.0630762 -0.37737   -0.29347   -1.00427  
H -0.43332    0.650231   1.83785    0.530085  -0.522349  -0.17589  
H -1.70836    0.824708   4.16244   -0.43091    0.437905  -0.287831 
H -3.13632    2.4075     5.48587   -0.0469667 -0.196433   0.251085 
H -3.36502    4.9975     2.13451   -0.490169   0.933226  -0.449898 
H -2.1036     3.47984    0.785219  -0.10389   -0.412317   0.353613 
H -1.44699   -2.0689     0.578367  -0.500339  -0.0399677  0.563846 
H -0.616672  -3.67953   -0.936857  -0.0942482  0.200859  -0.643694 
36
Energy=-232.890095811 Properties=species:S:1:pos:R:3:forces:R:3
C -6.736     0.453843  -1.67781     -0.225946    1.52183   -0.842967   
N -6.06775   0.331249  -0.401079    -3.72653    -0.429951  -0.989111   
C -6.99784  -0.621892   0.247222    -0.105483   -0.484514   1.02922    
C -4.72352   0.221221  -0.375971     1.60107    -1.51095    0.646615   
C -3.87918   1.31797   -0.545663     0.488234    0.238525  -0.370822   
C -2.491     1.18433   -0.446465    -1.25289     1.18978   -0.349798   
C -1.93037  -0.0233155 -0.149649     0.638899   -1.51456    1.03269    
C -0.522781 -0.293766   0.000513415  0.551424    1.11718    0.0844638  
C  0.462776  0.619207   0.148791     0.639229    0.121149  -0.353311   
C  1.89131   0.296208   0.272262    -0.153653    0.688236   0.0667711  
C  2.38593  -1.00879    0.392339    -0.905321   -0.408493  -0.161108   
C  3.70679  -1.24592    0.641418     0.822182    0.796933  -0.462317   
C  4.64572  -0.173939   0.661877    -0.879325   -0.402717   0.519676   
N  6.0391   -0.443852   0.929804    -1.84893    -0.781913  -0.581661   
O  6.28157  -1.61185    1.14744      0.845273   -0.0886215  0.268223   
O  6.80684   0.470637   0.852048     0.912221    0.527533   0.170786   
C  4.19079   1.13681    0.569818    -1.28458    -0.581993  -0.435152   
C  2.82607   1.35478    0.338085     0.644812   -1.28655    0.607723   
C -2.76177  -1.13027    0.127781    -0.732793   -0.0618738 -0.810322   
C -4.12878  -1.03379   -0.065403     0.698728    0.102585   0.0345173  
H -7.05164  -0.520561  -2.01572      0.0393819  -0.359463  -0.549348   
H -6.13752   0.897197  -2.46696      0.304565    0.284758   0.0462151  
H -7.65269   1.06199   -1.56032      0.348744   -0.107824  -0.03297    
H -7.80117  -1.15971   -0.373347     1.23044     1.10284    0.474223   
H -6.41085  -1.42494    0.652079     0.0448558  -0.351649   0.718674   
H -7.53628  -0.101918   1.06115      0.302189   -0.177733  -0.310547   
H -4.23885   2.30382   -0.843951    -0.276797   -0.436197   0.236613   
H -1.91558   2.09233   -0.612241     0.108247   -0.405718  -0.000939176
H -0.275656 -1.33186    0.0246481    0.132136   -0.421454   0.0283941  
H  0.265484  1.70375    0.128663    -0.093158   -0.707412   0.0337361  
H  1.67057  -1.84836    0.287109     0.709854    0.546172   0.252436   
H  4.04298  -2.25449    0.738486     0.327226   -0.296565   0.101466   
H  4.87303   1.94733    0.668194     0.310988    0.376531  -0.0311631  
H  2.45873   2.33827    0.342453    -0.299652    1.05956   -0.17996    
H -2.34726  -2.11524    0.362133     0.00777828  0.499928  -0.0915307  
H -4.69386  -1.97324   -0.0510237    0.0765877   0.642606   0.200586   
36
Energy=-229.985082745 Properties=species:S:1:pos:R:3:forces:R:3
C -5.99788   2.81187     1.15692    -0.462945    0.149904   1.08155  
N -5.73142   1.97198     0.00994766 -2.76454     3.04576   -0.16427  
C -6.08179   2.93379    -1.06061     0.70853    -0.0203082 -0.910124 
C -4.6273    1.19708    -0.00159219  1.92934    -0.506719  -0.981877 
C -4.54334   0.00259649  0.713051    0.0920149  -0.271203  -0.110662 
C -3.41142  -0.813583    0.62734    -0.174863   -0.30085    0.88613  
C -2.37069  -0.472201   -0.185777    4.23667     3.35479   -0.242124 
C -0.654582 -0.452964   -0.256206   -2.08838    -3.45751    1.06861  
C  0.515405 -0.286487    0.399724   -0.773055    1.22262    0.647254 
C  1.79652  -0.987948    0.200122    0.023046   -0.394061  -0.384916 
C  2.12702  -1.5325     -1.04741    -0.841067    0.394048  -0.279643 
C  3.19969  -2.36325    -1.19632     1.38166     0.0212331  0.795308 
C  4.09028  -2.60116    -0.109401   -1.18684     0.671305  -0.499938 
N  5.24019  -3.4566     -0.292292   -1.33025    -0.340468  -0.0519494
O  4.99978  -4.61795    -0.0396673   0.644148   -0.212102   0.0199767
O  6.25458  -2.98495    -0.716937    0.578373    0.0520071 -0.0596194
C  3.78383  -2.09754     1.14995    -0.822554    0.597728  -1.0119   
C  2.66322  -1.26656     1.28174    -0.23113    -0.644488  -1.24336  
C -2.46764   0.677862   -0.999097   -1.08014     0.817047   0.222047 
C -3.53686   1.54344    -0.847879    0.0809917  -0.348403  -0.248672 
H -5.10026   3.35514     1.40674     0.503031    0.427122   0.32582  
H -6.32462   2.28904     2.0499     -0.0258566  -0.377479   0.0817385
H -6.76557   3.56647     0.901585    0.25801    -0.584386   0.386079 
H -5.62063   3.98586    -1.07357    -0.236658   -1.29393    0.632654 
H -5.77102   2.50954    -1.99698    -0.104085   -0.334513  -0.685692 
H -7.17794   3.07952    -1.05888     0.554084   -0.276058  -0.0196516
H -5.30149  -0.314774    1.43049     0.00642405  0.288365  -0.482572 
H -3.43156  -1.71524     1.23533     0.391515    0.208856  -0.0221873
H -0.738174 -1.23629    -0.976418    1.30103    -0.597948  -0.948988 
H  0.658872  0.50779     1.15079    -0.614731   -0.477439   0.0422776
H  1.48585  -1.27578    -1.91382     0.487992   -0.373216   0.628974 
H  3.41174  -2.76803    -2.16113     0.231678   -0.255321  -0.315206 
H  4.39665  -2.33893     1.98556     0.265941    0.0202605  0.412419 
H  2.37831  -0.942526    2.23884    -0.158429    0.479857   1.00779  
H -1.65008   0.986065   -1.65752    -0.283724   -0.200116   0.281511 
H -3.45032   2.52045    -1.33784    -0.495221   -0.484382   0.143208 
36
Energy=-229.973888097 Properties=species:S:1:pos:R:3:forces:R:3
C -6.88529   0.393277   0.386797   1.09997    1.13716     1.81842  
N -6.10131  -0.66289   -0.216319  -4.28696    0.828865   -1.64271  
C -6.77722  -0.673805  -1.53433    0.794121  -0.188491   -1.24653  
C -4.76221  -0.704986  -0.0590345  1.95212    0.142019   -0.870975 
C -4.15984  -1.16784    1.11035    0.235541  -0.220317    0.038614 
C -2.76923  -1.26394    1.21856   -0.192726   0.121172    0.940716 
C -1.96758  -0.933715   0.165417   2.0978     4.29303    -2.32852  
C -0.492558 -0.167985  -0.137037   0.158043  -2.79682     2.81242  
C  0.370593  0.781965   0.286513  -1.54958    0.817358    0.747366 
C  1.85803   0.888342   0.369474   0.42596   -1.89428    -0.842921 
C  2.61323   1.30218   -0.73529   -0.991983   0.449552   -0.352637 
C  3.9537    1.05612   -0.809688   0.882708   0.21333     1.25335  
C  4.64869   0.480772   0.293543  -0.884539   0.646502   -1.20176  
N  6.07562   0.275457   0.191083  -1.66577   -1.01328     0.432781 
O  6.46068  -0.638945   0.888196   1.00406    0.0153773   0.110232 
O  6.70467   0.927582  -0.590447   0.573148   0.382145   -0.278682 
C  3.93102   0.0355487  1.39819   -0.876083   0.925924   -0.612878 
C  2.55159   0.278641   1.43996    0.468099   0.0718744  -1.39104  
C -2.54969  -0.558804  -1.06508   -1.28513    0.233322    0.0197479
C -3.91714  -0.36431   -1.1522     0.27082   -0.374529   -0.0414651
H -6.80888   0.308627   1.45931    0.0126334  0.111386    0.671187 
H -7.94012   0.425444   0.134192   0.187783  -0.271292    0.0612798
H -6.43741   1.36684    0.111982  -0.284397   0.0282537   0.0407347
H -6.52386   0.113514  -2.33159   -0.05851   -0.467588    1.36205  
H -6.54185  -1.60518   -2.01442    0.0288127 -0.648644   -0.326548 
H -7.86799  -0.601451  -1.36775    0.773345  -0.407619   -0.295796 
H -4.72121  -1.39499    2.01782   -0.0975868 -0.0303988  -0.545926 
H -2.39286  -1.61839    2.17552    0.233894   0.324007   -0.194157 
H -0.106191 -1.09176   -0.506694   1.45515   -0.229154   -0.719531 
H  0.027463  1.75528    0.674449  -0.64006   -0.488533    0.19105  
H  2.08878   1.83071   -1.55583    0.43052   -0.582149    0.454282 
H  4.49228   1.37655   -1.67394    0.40135    0.00584502 -0.264436 
H  4.42915  -0.471012   2.19022    0.204188  -0.152174    0.40879  
H  1.98745  -0.118659   2.23122   -0.551288  -0.31007     0.907044 
H -1.93811  -0.280391  -1.92842   -0.155528  -0.125598    0.42995  
H -4.28505   0.135484  -2.05605   -0.169933  -0.546176    0.456502 
36
Energy=-228.574765089 Properties=species:S:1:pos:R:3:forces:R:3
C -0.278722  -5.15079   2.39505  -1.18098    -0.294707  -1.62469  
N -0.442142  -3.84317   2.99273   2.80659    -3.11066    1.85309  
C  0.867814  -3.78509   3.68162   0.531443    1.02461    0.0915713
C -0.97167   -2.82293   2.28678   0.269804    1.85147   -0.917619 
C -2.34241   -2.69984   2.06208  -0.032749    0.183162   0.0180054
C -2.86814   -1.59522   1.3852   -0.757438   -0.2056    -0.550596 
C -2.04974   -0.592751  0.953814  4.65685     1.31445   -2.61036  
C -1.49906    0.635647 -0.255366 -4.64003    -0.227127   0.0790516
C -0.971379   1.13118  -1.39678   0.621317   -1.15344    0.615532 
C -1.36972    2.37877  -2.06523   0.17779     0.173258  -0.0377685
C -2.30438    3.26249  -1.51067   0.00547489 -0.57459    0.803389 
C -2.7771     4.32974  -2.21808   0.72936     0.577564  -1.02235  
C -2.23829    4.64838  -3.49843  -0.809154   -1.03903    1.19499  
N -2.77163    5.79579  -4.19638   1.49004    -0.565271   0.0117376
O -1.97825    6.70431  -4.32094  -0.40794     0.371351  -0.171898 
O -3.87446    5.70697  -4.65205  -0.748821    0.341885  -0.121235 
C -1.32624    3.78296  -4.09234  -0.134713   -0.212638   1.30864  
C -0.874417   2.68062  -3.35452  -1.25558     0.551496   0.578635 
C -0.670973  -0.63822   1.2546    0.771928   -1.67107    1.1307   
C -0.126738  -1.77115   1.83392  -0.0301921   0.251711   0.162469 
H -1.23285   -5.47114   2.00737  -0.500259   -0.337781  -0.279908 
H  0.0955812 -5.93959   3.03941  -0.0587176   0.336017   0.34177  
H  0.403539  -5.06367   1.52851  -0.00841345 -0.215442   0.120874 
H  1.83559   -4.03631   3.11593  -1.48989     0.0621496  0.0926235
H  1.02125   -2.77394   4.00932   0.0772071   0.550177   0.567611 
H  0.83816   -4.46315   4.55462  -0.141797    0.394119  -0.43454  
H -3.0589    -3.48136   2.31917   0.45937     0.213789   0.218074 
H -3.94642   -1.59742   1.24257   0.212804    0.14071   -0.327486 
H -2.32785    1.13703   0.192965 -0.252892    1.96934   -0.411789 
H -0.113448   0.656353 -1.90082  -0.569335   -0.161746   0.20708  
H -2.65796    3.06628  -0.479082  0.115825    0.217826  -0.855819 
H -3.49821    4.97348  -1.76501  -0.304717    0.337303   0.0157966
H -0.981526   3.9669   -5.08198   0.266044    0.0665861 -0.410499 
H -0.245458   1.97961  -3.81841   0.814146   -0.597783  -0.4823   
H  0.016125   0.144011  0.918572 -0.150446   -0.354645   0.465463 
H  0.967377  -1.84155   1.84054  -0.531932   -0.20744    0.381754 
36
Energy=-226.582038087 Properties=species:S:1:pos:R:3:forces:R:3
C -6.54282    1.46202    1.81401   -0.432558   -0.563088     2.59237   
N -6.0212     0.492301   0.876147  -3.93113     2.27849     -0.269029  
C -6.67662    1.01129   -0.346524   0.0440434  -0.610297    -1.74242   
C -4.72185    0.138445   0.954615   2.07504     0.1175      -1.34447   
C -4.24891   -0.769365   1.9016     0.254774    0.151126     0.144619  
C -2.90913   -1.1688     1.91475    0.301152   -0.385588     0.6113    
C -2.03671   -0.699562   0.976919   1.08661     2.46584     -5.13747   
C -0.527646  -0.304322   0.0116104  3.42151    -3.80931      3.65581   
C  0.333917   0.118708  -0.940011  -1.13861     1.66253      0.634401  
C  1.83632    0.0132112 -0.909592  -0.821082   -2.30751      0.321431  
C  2.8666     0.878554  -1.2992    -1.53804     0.951034    -0.0118914 
C  4.13792    0.42299   -1.49703    0.463306   -1.13278      0.806193  
C  4.48189   -0.925702  -1.19067   -0.753015    0.69453     -0.670737  
N  5.83183   -1.39045   -1.40934   -1.07731     1.56495      0.195885  
O  6.5745    -0.548744  -1.86798    0.716617   -0.413901    -0.183018  
O  6.09657   -2.50674   -1.06938    0.526803   -0.808602     0.00286496
C  3.48305   -1.82083   -0.823821  -0.693521    1.12408      0.269856  
C  2.18075   -1.33327   -0.650659   1.72691     0.528141    -0.71375   
C -2.50646    0.140957  -0.0557432 -3.1301      1.54759     -0.0571606 
C -3.80402    0.620974  -0.0200524 -0.144561   -0.00463531   0.230249  
H -7.28121    2.08397    1.33313   -0.00370604  0.16309      0.73651   
H -5.80179    2.11721    2.26022    0.424527    0.000980281  0.128598  
H -7.06196    0.925706   2.63061    0.207313    0.23726      0.0912147 
H -7.41651    1.88744   -0.278502   1.08454    -1.54889      0.0591976 
H -5.90463    1.38154   -0.994823   0.15258     0.0186022   -0.854209  
H -7.22192    0.187367  -0.843085   0.324276    0.238728     0.101361  
H -4.86233   -1.146      2.72141   -0.0708216   0.181301    -0.487077  
H -2.6313    -1.86583    2.70216    0.248967    0.165119    -0.142512  
H -0.16664   -0.932445   0.795463   2.56393    -0.0964113    0.210413  
H  0.0152425  0.765625  -1.77398   -0.128723   -0.202158     0.268602  
H  2.61881    1.94774   -1.45125    0.252104   -0.762491    -0.0763877 
H  4.89305    1.11157   -1.80575    0.389743    0.101572    -0.12786   
H  3.71496   -2.84844   -0.674552   0.12489    -0.468466     0.123342  
H  1.40505   -2.01121   -0.448485  -0.663316   -0.697783     0.345532  
H -1.83435    0.541875  -0.820226  -1.65044     0.159407     0.0257827 
H -4.04511    1.43547   -0.713284  -0.212694   -0.539954     0.262471  
36
Energy=-229.517586146 Properties=species:S:1:pos:R:3:forces:R:3
C -5.99765   1.14034    -2.83529   -1.16946    1.64817   1.50205   
N -5.53741  -0.16079    -2.40278   -1.52907    0.584021 -3.47634   
C -5.59434  -0.868433   -3.70294    1.28588   -1.55656  -0.614919  
C -4.48601  -0.234435   -1.56087    2.25433   -0.799925  0.451493  
C -4.60507   0.00217339 -0.191781   0.0907904 -0.188007  0.196785  
C -3.51144  -0.148542    0.666134  -0.360066   0.65956   0.569433  
C -2.30424  -0.562257    0.184156   4.25173    1.8863   -2.64013   
C -0.629151 -0.272799    0.357178  -2.07231   -0.678249  3.35713   
C  0.344587  0.631735    0.603111  -1.15189    1.19354  -0.926004  
C  1.62747   0.538339    1.34016   -0.0173555 -1.25166   0.566362  
C  2.55753  -0.453618    1.00384   -0.528643  -0.221257 -0.800102  
C  3.60016  -0.75713     1.83072    0.631531   0.998785  0.711766  
C  3.84503   0.0143736   3.00374   -0.426297  -1.10705  -1.28053   
N  4.98385  -0.32552     3.82626   -1.88954    0.924173  0.115452  
O  5.12534   0.43068     4.76355    0.902305  -0.121454  0.429799  
O  5.59721  -1.32277     3.5792     0.734349  -0.454197 -0.058879  
C  2.93188   0.991794    3.38361   -0.323176  -0.188084 -1.39195   
C  1.85613   1.26817     2.52917    0.513417  -1.2384   -0.382543  
C -2.17732  -0.907413   -1.17904   -1.05791    0.313185 -0.837238  
C -3.22279  -0.666834   -2.05336    0.211576  -0.341957  0.39576   
H -6.06991   1.16774    -3.91108   -0.0113232  1.07835   0.200942  
H -5.37459   1.97342    -2.52663    0.21907    0.104716  0.398736  
H -7.01796   1.31212    -2.44361    0.238249   0.133581 -0.00808736
H -4.64523  -1.29531    -4.18941   -0.85446    0.751762  0.992462  
H -6.22171  -1.73029    -3.57269   -0.477914  -0.494761  0.0363029 
H -6.04172  -0.186803   -4.44994    0.306419  -1.56828   0.0888879 
H -5.51481   0.392798    0.266493   0.120729  -0.326715 -0.441926  
H -3.69799   0.0761545   1.71388    0.39424    0.133291 -0.158272  
H -0.554647 -1.24539     0.790543   1.47504   -0.808728  0.388089  
H  0.320667  1.64918     0.179072  -0.787252  -0.176595  0.270596  
H  2.41885  -0.994181    0.0466315  0.0770602  0.236153  0.821107  
H  4.28091  -1.52818     1.54484    0.377088  -0.279463  0.0988041 
H  3.06051   1.51567     4.30071    0.0603898  0.300576  0.357461  
H  1.11975   1.94884     2.84003   -0.683549   0.838793  0.287966  
H -1.22321  -1.23589    -1.60175   -0.342532   0.142089  0.264659  
H -2.99534  -0.743687   -3.12314   -0.461439  -0.1257    0.514876  
36
Energy=-229.118003583 Properties=species:S:1:pos:R:3:forces:R:3
C -3.66181    3.4778   -3.75937   0.809632  -0.102879   -1.71211  
N -3.03919    3.84158  -2.50568  -2.57336    2.23068    -2.24476  
C -4.16312    4.60115  -1.91089   0.20275    0.996703    1.2452   
C -2.30857    2.91752  -1.84842   0.139736  -1.11856     2.11011  
C -1.00581    2.58893  -2.2218    0.214713   0.00573146  0.165765 
C -0.248958   1.67696  -1.48002   0.474646  -0.310713   -0.787162 
C -0.760729   1.10818  -0.350688 -3.66179   -3.70219     1.69127  
C -0.841532  -0.380106  0.506629  3.69324    1.52116    -1.34947  
C -0.923532  -1.72831   0.457155  0.101795  -0.991138   -2.21213  
C -0.0710995 -2.798     1.10209  -0.72932    2.47506     2.29428  
C -0.139261  -4.19388   1.00747  -0.993943   0.644972   -1.36318  
C  0.406516  -4.99671   1.96692   1.5071     0.447501    0.689461 
C  1.17269   -4.43854   3.03113  -0.720765  -0.0665077  -1.26421  
N  1.77445   -5.31007   4.01414  -1.39806    0.616416   -0.112614 
O  1.2359    -5.22423   5.09717   0.520343  -0.285239    0.493583 
O  2.65238   -6.05101   3.67944   0.468166  -0.362188    0.0193728
C  1.244     -3.05707   3.1724   -0.363187  -0.169445   -1.22316  
C  0.654642  -2.25419   2.18664   0.0952673 -1.96255     0.630171 
C -2.03761    1.49647   0.110134 -0.834731   0.863987   -0.863015 
C -2.83261    2.31967  -0.668093  0.381977   0.0287095   0.384869 
H -4.73449    3.54624  -3.67017  -0.323816  -0.42302    -0.237651 
H -3.42483    2.48071  -4.11595   0.342707  -0.205212    0.0316741
H -3.36089    4.20139  -4.54029  -0.047348  -0.249901    0.0961815
H -4.91063    5.15277  -2.58664   1.77917   -0.711719    0.461703 
H -4.77527    3.89904  -1.3764   -0.575526  -0.150634    0.607773 
H -3.76339    5.35972  -1.21264  -0.143858  -0.368343   -0.112228 
H -0.542548   2.94999  -3.14118  -0.374504   0.202438    0.370637 
H  0.749182   1.47135  -1.86014  -0.216777  -0.350792    0.161012 
H -0.194451   0.073882  1.22389   0.515932  -0.572099    1.34251  
H -1.57768   -2.25017  -0.260701  0.151739   0.675392   -0.184106 
H -0.658223  -4.63155   0.1318    0.189711   0.198058    0.764458 
H  0.323043  -6.05612   1.86522   0.0441194 -0.414618    0.0928898
H  1.7425    -2.63065   4.01009   0.289326   0.231195    0.352196 
H  0.635692  -1.21312   2.32091   0.214829   0.889945    0.193901 
H -2.48258    1.0562    1.00739   0.252378   0.147091   -0.334194 
H -3.88486    2.40745  -0.372863  0.567713   0.342712   -0.199028 
36
Energy=-229.917856288 Properties=species:S:1:pos:R:3:forces:R:3
C -4.98353   -4.59194  -0.181693   2.05919    -1.33592     0.321578  
N -4.60332   -3.41029  -0.925153  -3.55963    -0.729627   -0.473563  
C -5.93668   -2.76769  -0.98807    0.244932    2.14339    -0.35159   
C -3.47212   -2.74489  -0.613182   0.987985    2.00871     0.830733  
C -2.21151   -3.17788  -1.02299    0.257455   -0.1788      0.578811  
C -1.06356   -2.43064  -0.742645   0.55722    -0.294162   -0.449507  
C -1.15556   -1.23931  -0.0845556 -1.77212     5.76242    -0.690178  
C -0.587769   0.313103  0.207122   3.63989    -2.71942    -1.28004   
C -0.344487   1.53637  -0.313712  -1.66813     0.00359323  0.353721  
C  0.622411   2.54646   0.238162   0.982584   -1.56992    -0.33192   
C  0.514552   3.90064   0.579726  -1.58489    -0.576381   -0.301541  
C  1.62298    4.6752    0.765171   1.21482    -0.597244    0.477089  
C  2.92538    4.09706   0.739736  -1.00499     0.129474   -0.642813  
N  4.08738    4.93215   0.93612   -1.93234    -0.0667824   0.187452  
O  3.83314    6.11388   1.03223    0.756022    0.401857    0.00447205
O  5.14913    4.39111   1.04436    0.970287   -0.0506987  -0.0195504 
C  3.07513    2.76187   0.381489  -1.31424    -0.0362103   0.297142  
C  1.92194    1.99363   0.172645   0.457533    1.78548     0.213465  
C -2.42592   -0.724443  0.253991  -1.74326    -1.8292      0.550258  
C -3.55737   -1.50024   0.071494   0.156936   -0.0195046   0.291389  
H -5.22489   -5.38887  -0.867212  -0.199571   -0.393719   -0.333424  
H -5.81816   -4.4839    0.503309   0.00996177  0.25        0.192028  
H -4.10443   -4.92808   0.399816  -0.293111   -0.0411384  -0.0978115 
H -6.09334   -1.76729  -1.53061    1.02938    -1.19075     0.617564  
H -6.58358   -3.44485  -1.51374   -0.259232   -0.412625   -0.107546  
H -6.30646   -2.61833   0.0432996 -0.159064    0.143178   -0.38332   
H -2.04146   -4.14444  -1.49951   -0.405887    0.319037    0.0954733 
H -0.124905  -2.85887  -1.08703   -0.00461495  0.321766    0.136276  
H  0.0577634 -0.06357   0.969154   0.673126    0.991546    1.24074   
H -0.976142   1.97324  -1.10474    0.301351   -0.458577    0.211877  
H -0.500742   4.33089   0.688119   0.768731   -0.16513    -0.196508  
H  1.49927    5.70628   1.01264    0.150242    0.395078    0.0802928 
H  4.04738    2.34236   0.277558   0.45363    -0.210229    0.0127444 
H  2.02192    1.00686  -0.171586   0.169945   -1.02116    -0.174913  
H -2.53742    0.223752  0.788217  -0.0954108  -0.44835    -0.171277  
H -4.47767   -1.14608   0.550773   0.155267   -0.309985   -0.687604  
36
Energy=-226.82824641 Properties=species:S:1:pos:R:3:forces:R:3
C -3.6892     5.00189   1.49231     0.643009   0.957866   1.26025   
N -4.1151     3.62277   1.58336    -2.20524    3.44341   -0.116151  
C -5.32369    3.70439   0.730988   -1.08512   -0.800928  -0.0982938 
C -3.18715    2.64707   1.50217     0.599224  -1.90823   -1.39944   
C -2.36278    2.30669   2.57414     0.159864  -0.061849  -0.0883076 
C -1.45744    1.24528   2.48186     0.740029  -0.0467614  0.444313  
C -1.38178    0.495666  1.34468    -1.55634   -0.930216  -5.23326   
C -0.773154  -0.6168    0.00836633  4.45484   -2.56106    3.26532   
C -0.518931  -1.22198  -1.17314    -1.50627    1.73074   -0.035091  
C  0.330627  -2.37532  -1.57799     1.37424   -0.161477   1.48465   
C -0.0336568 -3.68057  -1.22342    -1.05435    0.543441   0.183249  
C  0.865551  -4.70609  -1.27507     1.08161   -0.0460598 -1.02185   
C  2.16976   -4.50191  -1.81219    -1.41278    0.0309128  1.08391   
N  3.07079   -5.63078  -1.86187     0.057409   1.74843   -0.582977  
O  3.75338   -5.65477  -2.8638      0.296814  -0.610544   0.00431773
O  3.12808   -6.35147  -0.908417   -0.0213585 -0.802736   0.331934  
C  2.57655   -3.21668  -2.1531     -1.37883   -0.104707  -0.132474  
C  1.64158   -2.17633  -2.06839    -0.524603  -1.12829    0.802962  
C -2.27295    0.750195  0.279525   -2.08302    2.4457    -0.129222  
C -3.10137    1.85805   0.320935   -0.0494746  0.0259239  0.197732  
H -3.88864    5.37923   0.501795    0.353378   0.31217   -0.456783  
H -2.63818    5.17095   1.70273     0.243321  -0.212884   0.24987   
H -4.28244    5.61907   2.1931      0.239415  -0.180593  -0.125958  
H -5.7573     4.72734   0.438998    0.940571  -1.27843    1.05437   
H -5.08272    3.25268  -0.213073   -0.324066  -0.380846  -0.606472  
H -6.14833    3.14855   1.2145      0.356933   0.0783944 -0.237421  
H -2.31587    2.88901   3.49552    -0.375718  -0.122577  -0.361178  
H -0.845243   1.06807   3.36326     0.161591  -0.0870686 -0.310449  
H -0.271403  -0.960683  0.885451    1.50718   -2.03999   -0.326053  
H -1.01077   -0.910527 -2.10945    -0.163386   0.547431   0.289176  
H -1.07537   -3.85795  -0.890174    0.847636   0.0802984 -0.0518061 
H  0.552822  -5.68471  -0.984936    0.0795825 -0.443367   0.113639  
H  3.575     -3.04016  -2.47556     0.418915   0.108335  -0.226494  
H  1.9567    -1.19142  -2.2497      0.338417   1.00594   -0.308745  
H -2.23625    0.174259 -0.649914   -1.10681    0.89639    0.450045  
H -3.60381    2.13026  -0.614769   -0.046607  -0.0467551  0.632703  
36
Energy=-231.992012963 Properties=species:S:1:pos:R:3:forces:R:3
C -6.91224    -0.88727    0.223223  -0.161713    0.772943  -1.19729  
N -5.80807    -1.27196    1.07503   -3.31561    -1.59383    1.15417  
C -6.22052    -2.65877    1.3934     1.4763     -1.20982    1.20509  
C -4.54681    -0.924784   0.745805   1.97061    -0.82223   -0.417999 
C -4.05021     0.363834   0.939221   0.326262    0.499936  -0.236566 
C -2.71809     0.676361   0.651916  -1.55467     0.75684    0.512817 
C -1.86193    -0.285646   0.202084   1.20709    -1.07398   -0.926313 
C -0.506199   -0.0559913 -0.257657   0.724136    1.0108     0.877647 
C  0.193063    1.0984    -0.18528    1.01068     2.01778    1.33294  
C  1.67608     1.39265   -0.225177  -0.93647    -2.4986    -1.7263   
C  2.33118     2.62638   -0.329277  -1.56044     0.364919   0.513813 
C  3.61093     2.71209   -0.796008   1.11734    -1.17193    0.438049 
C  4.36319     1.53378   -1.07322   -1.09676     0.801165   0.50299  
N  5.72956     1.64642   -1.52957   -1.35191     0.0745462 -0.722666 
O  5.84793     1.3674    -2.70367    0.751819   -0.152623  -0.0870935
O  6.56634     2.05019   -0.775561   0.540692    0.112879   0.251216 
C  3.74116     0.292075  -1.00429   -0.782976    0.773795   0.683496 
C  2.41857     0.232859  -0.545006   1.29441     1.31824   -0.616459 
C -2.30694    -1.62112    0.0924648 -0.821356    0.0535331 -0.463302 
C -3.64523    -1.92128    0.277438   0.572013    0.264196   0.066769 
H -6.51083    -0.433562  -0.669132   0.0555661   0.471455  -0.507531 
H -7.62535    -0.19148    0.653186   0.00679627  0.12532    0.41878  
H -7.46571    -1.78904   -0.0999445  0.125832    0.879506  -0.358079 
H -6.01007    -3.12079    2.42391    0.420814    1.20238   -1.14182  
H -7.29143    -2.6862     1.31752   -0.142768   -0.382116   0.391344 
H -5.77303    -3.34636    0.651964  -0.404294   -0.0198455  0.310901 
H -4.67902     1.20412    1.23715   -0.0821547  -0.561719   0.0580613
H -2.42898     1.71168    0.817951   0.180956   -0.314449  -0.228813 
H  0.00014623 -0.951844  -0.541118   0.22381    -0.409776  -0.173514 
H -0.279171    2.05336    0.0986511 -0.43125    -0.650204  -0.104853 
H  1.77665     3.53724   -0.0284134  0.410818   -0.547144  -0.444052 
H  4.07161     3.6721    -0.872216   0.305109    0.295834  -0.0909179
H  4.26888    -0.586498  -1.29006    0.249843   -0.444245  -0.0560828
H  1.91405    -0.687698  -0.560501  -0.224305   -0.90862    0.117474 
H -1.65049    -2.41704   -0.271522  -0.130182    0.464513   0.127283 
H -3.97168    -2.92037   -0.0345795  0.0259658   0.500535   0.536795 
36
Energy=-234.165573686 Properties=species:S:1:pos:R:3:forces:R:3
C  6.84453    0.719743   -0.0533622  0.0606283   0.073235   -0.232348 
N  5.98062    0.470047    1.06533   -0.263604   -0.0486245   0.220649 
C  6.52697    0.576609    2.40682    0.277278   -0.161493   -0.401861 
C  4.63737    0.292521    0.876889  -0.0791375  -0.117552    0.126047 
C  3.99981    0.633279   -0.326539   0.331809    0.27445    -0.167474 
C  2.65497    0.481509   -0.509605  -0.253081   -0.073017    0.173265 
C  1.83509   -0.0548865   0.494312  -0.0364372  -0.0604965  -0.261875 
C  0.419842  -0.254547    0.33862   -0.249077    0.122878   -0.173472 
C -0.307019  -0.00999042 -0.777886   0.167126   -0.11324     0.328812 
C -1.72186   -0.186231   -0.945371  -0.261311   -0.0548028   0.320538 
C -2.55561   -0.728466    0.0525066  0.286198    0.0530712   0.186188 
C -3.90829   -0.859163   -0.130682   0.11335     0.0489579   0.0298681
C -4.47789   -0.454812   -1.33628    0.10126     0.0275265  -0.184439 
N -5.87402   -0.596161   -1.54411   -0.282445   -0.25268     0.287443 
O -6.5298    -1.09204    -0.640396   0.0118041   0.084935   -0.110704 
O -6.34572   -0.23322    -2.60387   -0.00891341  0.0771275  -0.11382  
C -3.68566    0.0791963  -2.34992    0.235253    0.0399672  -0.0446209
C -2.32885    0.218303   -2.14054   -0.240628    0.0427939  -0.249451 
C  2.47003   -0.438573    1.6781     0.0279349   0.0659958   0.118241 
C  3.81965   -0.26252     1.87636   -0.121269   -0.0351216  -0.188948 
H  7.83348    0.320321    0.156135   0.134688    0.0385937   0.101065 
H  6.93346    1.79539    -0.282069   0.00907753 -0.191038    0.018691 
H  6.47352    0.195214   -0.942237   0.0517216   0.141021    0.198885 
H  5.82542    1.09385     3.0526    -0.105639    0.012247    0.127618 
H  6.76075   -0.412823    2.83108   -0.0751941   0.184375   -0.0687342
H  7.45397    1.15981     2.37521   -0.170891   -0.110682   -0.046082 
H  4.56413    1.08578    -1.1273     0.0472676  -0.00868122  0.0058568
H  2.22228    0.811256   -1.43629   -0.0485752   0.00416597 -0.139881 
H -0.0922859 -0.614577    1.22159    0.0627702  -0.0392358   0.0181343
H  0.1926     0.358324   -1.65271    0.166982    0.115006   -0.241313 
H -2.11857   -1.02586     0.999237  -0.108287   -0.0187633  -0.173191 
H -4.53213   -1.26065     0.650538  -0.0975027  -0.0286423  -0.0183678
H -4.13975    0.371989   -3.29074    0.0344108  -0.0196832   0.214175 
H -1.72911    0.664662   -2.91952    0.0780095  -0.0473007  -0.0157631
H  1.8726    -0.881523    2.46141    0.0311087  -0.0301852   0.0665233
H  4.24704   -0.617075    2.79067    0.173315    0.00489051  0.290347 
36
Energy=-233.545433681 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68174  -2.06259    0.212957  -0.00550739 -0.325243   0.0776273 
N  5.96384  -1.02307   -0.468375   0.0921634  -0.0634091  0.0554224 
C  6.68499  -0.224173  -1.44378   -0.138618   -0.312363  -0.0165041 
C  4.61052  -0.89595   -0.314371  -0.115812    0.203029  -0.0437451 
C  3.82326  -1.91326    0.247893   0.290951   -0.174994  -0.151309  
C  2.46864  -1.80056    0.379871  -0.938741    0.320387  -0.223688  
C  1.7882   -0.639734  -0.0166759  0.220246    1.38754   -0.324615  
C  0.378915 -0.318197   0.0531757 -0.593007   -1.09842    0.689944  
C -0.284049  0.861524   0.111987   0.874513   -0.769477   0.0368248 
C -1.69603   1.04307    0.299644  -0.62061    -0.188669  -0.0442713 
C -2.55645   0.0517756  0.811445   0.646992   -0.073924  -0.0805003 
C -3.89938   0.276511   0.973926  -0.212938    0.294266   0.0220029 
C -4.43449   1.51262    0.617418   0.785586   -0.0867768 -0.349199  
N -5.82589   1.74981    0.7595    -1.30433     0.232105   0.548619  
O -6.21883   2.10444    1.86063    0.255322   -0.162497  -0.414471  
O -6.55441   1.58284   -0.198987   0.378335    0.0416708  0.0939123 
C -3.61744   2.51561    0.100964  -0.17717    -0.119621   0.0248847 
C -2.26573   2.27633   -0.0394925 -0.0383147   0.106138   0.0985397 
C  2.57109   0.394697  -0.535084   0.672884    0.055796  -0.0450819 
C  3.93197   0.274833  -0.694503  -0.0778241  -0.0805513  0.121649  
H  7.5541   -1.64083    0.705473   0.26016     0.0726544 -0.0204295 
H  7.0088   -2.86413   -0.470993  -0.0794246   0.148953   0.143206  
H  6.05437  -2.49858    0.999843   0.312517    0.119048  -0.245528  
H  6.58775   0.828307  -1.19969    0.210354    0.231124   0.025144  
H  7.75151  -0.494444  -1.49965   -0.523079    0.0106194  0.257885  
H  6.24162  -0.386539  -2.43247    0.0807628   0.0618037 -0.0484018 
H  4.27668  -2.8479     0.539931  -0.0966651  -0.0101381  0.00302169
H  1.91916  -2.63756    0.770018  -0.194349   -0.131938   0.155924  
H -0.188131 -1.23598    0.140754  -0.476947   -0.0331386  0.0730416 
H  0.273392  1.77496    0.037835   0.155463    0.303045  -0.0663559 
H -2.14013  -0.904421   1.10829   -0.0738268   0.139279  -0.0697936 
H -4.53877  -0.488198   1.38266   -0.0612817  -0.0392176  0.0134966 
H -4.05079   3.46658   -0.190464   0.0942075  -0.148197   0.0825099 
H -1.63601   3.07183   -0.40876    0.0420895  -0.0296084 -0.0616555 
H  2.08251   1.31366   -0.824056   0.169352   -0.045219  -0.0704881 
H  4.47504   1.12139   -1.05888    0.186549    0.165945  -0.247618  
36
Energy=-233.560175013 Properties=species:S:1:pos:R:3:forces:R:3
C  0.550184  0.325959   5.83152  -0.0869357 -0.162989    0.0773653 
N  1.5775    0.593926   4.8656    0.334091   0.20294    -0.425283  
C  2.88622   1.00965    5.33893  -0.409057   0.403538   -0.0986618 
C  1.3795    0.299749   3.54439   0.0779572  0.0184633  -0.303015  
C  0.331412 -0.527977   3.1117    0.0808044 -0.0582229   0.491172  
C  0.145696 -0.844747   1.79629   0.300403  -0.167129   -1.0855    
C  0.982888 -0.332113   0.794252  1.01148    1.06314     0.0200215 
C  0.942092 -0.525423  -0.639245 -1.16589   -0.550382   -0.768997  
C  1.33461   0.257183  -1.67277  -0.726897  -0.213807    2.00227   
C  1.08087   0.0457081 -3.07278   0.0407812 -0.680844   -1.26504   
C -0.176604  0.0659934 -3.70782   0.16783    0.106476    0.906923  
C -0.308668 -0.163294  -5.05332   0.163795   0.0797586  -0.16714   
C  0.82573  -0.432347  -5.81631   0.186838  -0.0456334   0.32716   
N  0.702894 -0.685674  -7.20668  -0.453785  -0.0530179  -0.532341  
O -0.366355 -0.418352  -7.73383   0.237433  -0.0613348   0.0918265 
O  1.65105  -1.1616    -7.79981   0.048531   0.0648614   0.0764095 
C  2.08571  -0.468424  -5.22351   0.0263631 -0.017856    0.0195527 
C  2.20028  -0.218595  -3.87126   0.0709716  0.113407   -0.293621  
C  2.00037   0.528804   1.2129    0.0888835  0.214406    0.585601  
C  2.20725   0.828891   2.53914  -0.299566  -0.0628282  -0.155041  
H  0.619365  1.04544    6.64331   0.136438   0.0376778   0.159022  
H  0.622685 -0.692932   6.24845  -0.034917   0.182319   -0.025464  
H -0.439487  0.456207   5.37713   0.245124  -0.0596804   0.0578316 
H  3.33425   0.231604   5.94776   0.158262  -0.23945     0.115812  
H  3.55857   1.25875    4.50256  -0.354472  -0.272478    0.550391  
H  2.77196   1.90465    5.96051   0.0635448 -0.00826372 -0.00734508
H -0.327467 -0.986505   3.83286  -0.0124899  0.032491    0.00967192
H -0.644261 -1.52612    1.53862  -0.213937  -0.0983146  -0.155909  
H  0.427193 -1.4521    -0.857609 -0.194653  -0.132166   -0.523488  
H  1.83476   1.1826    -1.46292   0.291763   0.32591     0.0962031 
H -1.05915   0.294477  -3.12075   0.125501  -0.0958756   0.00899885
H -1.27695  -0.127024  -5.52426  -0.019825  -0.0290303  -0.0860114 
H  2.95812  -0.698199  -5.82615  -0.181858   0.0703146   0.0573744 
H  3.18486  -0.215418  -3.4282   -0.0188889 -0.0523642   0.0919347 
H  2.64589   0.963905   0.464098  0.065212  -0.00716239  0.1526    
H  2.97862   1.52803    2.78517   0.25116    0.15313    -0.00528795
36
Energy=-233.401300322 Properties=species:S:1:pos:R:3:forces:R:3
C  4.70401    4.54358   1.35515      0.00232191  0.129181   -0.1319    
N  3.77711    3.68976   2.04219     -0.196094   -0.349915    0.400199  
C  3.31917    4.07743   3.36492      0.488463   -0.289461   -0.0558445 
C  3.20879    2.62611   1.39643     -0.227442   -0.371536   -0.0504202 
C  3.25334    2.48861   2.08445e-05  0.235429    0.558988    0.241736  
C  2.66515    1.44165  -0.650397    -0.517564   -0.970021    0.0041302 
C  2.00329    0.422648  0.050569    -0.336362    1.17828     0.866773  
C  1.27255   -0.692399 -0.506757    -0.989549   -1.17926    -1.28821   
C -0.0505518 -0.981495 -0.53029      1.60473     0.980224    1.46781   
C -0.718121  -2.156    -1.03262     -0.0966368  -1.1068     -1.17596   
C -1.33084   -3.19258  -0.301177     0.373196    0.954858    0.37504   
C -1.94411   -4.24935  -0.923678    -0.0068814  -0.0535068  -0.259181  
C -1.95761   -4.30963  -2.31565      0.218657    0.353325    0.066795  
N -2.57985   -5.40352  -2.97032     -0.17361    -0.789374   -0.077998  
O -2.63129   -6.46525  -2.36805     -0.0535121   0.332555   -0.0715816 
O -3.01463   -5.23932  -4.0934       0.104032    0.117589    0.0533946 
C -1.35606   -3.30777  -3.07373     -0.144898   -0.0375301  -0.044704  
C -0.758535  -2.24382  -2.42946     -0.0649468  -0.270823   -0.20221   
C  1.99438    0.529262  1.4435      -0.0984842   0.163486   -0.0631041 
C  2.56219    1.59578   2.1007       0.278883   -0.0482146  -0.359727  
H  5.29887    5.08997   2.08251     -0.0507043   0.122606    0.10486   
H  4.19687    5.26512   0.69226      0.134142   -0.0707948   0.122956  
H  5.40394    3.94368   0.760932    -0.194541    0.0523485   0.0323046 
H  2.72558    4.98374   3.31006     -0.242982    0.224368    0.00772636
H  2.72981    3.27682   3.83958      0.277542    0.577277   -0.298516  
H  4.19       4.27888   3.99857     -0.0601407  -0.013733    0.0278522 
H  3.7139     3.25535  -0.603656     0.0546409   0.012162    0.0391329 
H  2.69097    1.4244   -1.72452     -0.0190487  -0.101556   -0.231286  
H  1.9605    -1.37464  -0.989254    -0.122004   -0.438184   -0.284319  
H -0.736516  -0.315706 -0.0436909   -0.149209    0.490256    0.349993  
H -1.33937   -3.1388    0.781774     0.0700735   0.00894664 -0.106182  
H -2.42204   -5.02414  -0.347518    -0.0181612  -0.083596   -0.0240078 
H -1.3573    -3.37741  -4.15642     -0.0750024  -0.00980197  0.186609  
H -0.325074  -1.45571  -3.02672      0.100797   -1.4726e-05  0.0733541 
H  1.51775   -0.253107  2.01572     -0.03149     0.00831176  0.0466722 
H  2.55531    1.59256   3.17041     -0.0736367  -0.0806405   0.257816  
36
Energy=-233.603321104 Properties=species:S:1:pos:R:3:forces:R:3
C  4.50235   -3.69065  -2.85102    0.397448    0.0944048   0.065819 
N  3.33628   -3.88878  -2.03783   -0.0520603  -0.265388    0.379066 
C  3.03655   -5.24423  -1.61023   -0.237598    0.429118    0.0953236
C  2.63247   -2.8212   -1.55174   -0.199314    0.108049    0.137101 
C  3.15471   -1.51809  -1.55366    0.252347   -0.248076   -0.0101621
C  2.46566   -0.45385  -1.04598   -0.457999    0.124749    0.495862 
C  1.17518   -0.602147 -0.516421   0.703341   -0.303365   -0.196665 
C  0.421598   0.477329  0.0647258 -0.207547    1.10802     0.67942  
C  0.888245   1.4979    0.823273  -0.068584   -1.78357    -0.582071 
C  0.118215   2.54412   1.44007   -0.852846    1.02929     0.231576 
C -0.915703   2.36986   2.38111    0.460283   -0.638433   -0.43196  
C -1.60357    3.43554   2.90221    0.115224    0.277628    0.0996927
C -1.28201    4.72638   2.48779    0.200718   -0.193658   -0.32594  
N -1.99578    5.83756   3.00566   -0.484268    0.293655    0.556097 
O -2.45507    5.73236   4.13289    0.0772711  -0.0375154  -0.277317 
O -2.12525    6.82599   2.31029    0.186171   -0.0773429  -0.0447103
C -0.271006   4.93897   1.55348   -0.0741535   0.00465234 -0.053961 
C  0.421201   3.8552    1.05307    0.0553952   0.222969    0.173219 
C  0.631034  -1.88834  -0.55284   -0.0936718   0.163938   -0.102574 
C  1.33209   -2.96738  -1.0386     0.101876    0.410292   -0.132636 
H  4.27174   -3.92808  -3.88634    0.0233678  -0.227572   -0.28649  
H  5.3551    -4.309    -2.52285   -0.327583    0.167987   -0.0101899
H  4.79702   -2.63449  -2.82696    0.12611    -0.577994   -0.0871236
H  2.98047   -5.90434  -2.46921    0.0973907  -0.150719   -0.167051 
H  3.77989   -5.63003  -0.894519  -0.0232987   0.155965   -0.231737 
H  2.05841   -5.24434  -1.11659    0.436082   -0.222031   -0.105087 
H  4.15664   -1.33842  -1.91183   -0.0868714   0.172874    0.0402547
H  2.94462    0.507945 -1.03033   -0.0154357   0.237558   -0.0383756
H -0.635329   0.444823 -0.166315  -0.173572    0.0198947   0.206163 
H  1.93263    1.52954   1.06586    0.467111    0.0448433  -0.133403 
H -1.15523    1.36827   2.72053    0.020444    0.0790126  -0.136572 
H -2.37991    3.2836    3.63356   -0.0627256   0.0641927   0.0376168
H -0.0442584  5.94794   1.22542   -0.0524149  -0.156614    0.109912 
H  1.22551    4.03351   0.355203  -0.00971303 -0.0779722  -0.0612191
H -0.372004  -2.03274  -0.178976  -0.0388895  -0.0592504   0.0187663
H  0.839083  -3.91605  -1.07492   -0.202038   -0.189585    0.0893558
36
Energy=-233.188926788 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77191   -0.607829  -1.49724    0.139666    0.360475   -0.308575 
N  6.07705   -0.516094  -0.244599   0.126961    0.0962226   0.606545 
C  6.85179   -0.249187   0.9546     0.0729598  -0.625194   -0.181407 
C  4.70986   -0.518427  -0.198258  -0.346744   -0.0358433   0.0704616
C  3.92275   -0.302661  -1.34051    0.521916    0.0391425  -0.0069282
C  2.55806   -0.278754  -1.29383   -0.791722    0.119995    0.585704 
C  1.86224   -0.499116  -0.095901   1.31064     0.625268   -0.0585745
C  0.431     -0.419743   0.0570694 -2.17492     0.565243   -0.122894 
C -0.381118   0.663592   0.0174302  1.77134    -0.201101   -0.512723 
C -1.81227    0.806661   0.113826  -1.34499    -1.24401     0.311157 
C -2.6576     1.33301   -0.882809   1.06749     0.00319005  0.0708371
C -4.02293    1.30629   -0.758162  -0.282558   -0.200329    0.249037 
C -4.59506    0.753125   0.385558   0.735099    0.109907    0.182541 
N -6.00544    0.737209   0.537236  -1.23751    -0.192321   -0.267944 
O -6.6464     0.0947506 -0.280724   0.324371    0.282773    0.189163 
O -6.50614    1.36081    1.45251    0.340181   -0.170227   -0.0299865
C -3.79251    0.229354   1.39642   -0.235545    0.267238    0.0332009
C -2.42107    0.250183   1.24529   -0.183148   -0.101806   -0.0052537
C  2.63823   -0.759701   1.0362    -0.171434   -0.0600911  -0.145498 
C  4.01313   -0.758034   0.99875   -0.0857926  -0.0980514  -0.401987 
H  6.87944   -1.65148   -1.78129    0.185896   -0.30216    -0.0903197
H  7.7709    -0.140817  -1.46335   -0.485843   -0.130369    0.124501 
H  6.17886   -0.125608  -2.28377    0.48839     0.0450192   0.114321 
H  7.00341    0.818066   1.07598    0.0055873   0.330292    0.149987 
H  6.3609    -0.658      1.85211    0.335194    0.234387   -0.440916 
H  7.83469   -0.723859   0.859559  -0.161743    0.0140805   0.031643 
H  4.3931    -0.0893339 -2.28798   -0.148672   -0.0959809  -0.0239091
H  2.0171    -0.0559309 -2.19518   -0.211924   -0.0101827  -0.141346 
H -0.0147415 -1.39656    0.19373   -0.352613   -0.118206    0.0994256
H  0.0552136  1.63572   -0.105781   0.66192     0.365145   -0.307129 
H -2.21632    1.74636   -1.7829    -0.00639834 -0.0216102   0.121218 
H -4.65353    1.69857   -1.53862   -0.0559561   0.0176685  -0.0289226
H -4.25098   -0.18077    2.29011    0.0637105   0.0401346  -0.17313  
H -1.80944   -0.188959   2.0191     0.0724309   0.0395135  -0.0371842
H  2.13369   -0.961801   1.96964    0.0169068   0.0185463   0.0711136
H  4.54379   -1.00636    1.89378    0.0368573   0.0332435   0.273769 
36
Energy=-233.322187053 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92664   -0.710259  -0.797547   0.194654     0.302579   -0.131795 
N  6.07119   -0.518421   0.339159   0.0349449   -0.181738    0.54329  
C  6.68258   -0.17679    1.61154    0.218532    -0.189554   -0.445256 
C  4.71019   -0.521664   0.201192  -0.402134    -0.10225     0.0490376
C  4.08519   -0.390234  -1.04898    0.636192     0.103099    0.0381865
C  2.72679   -0.367272  -1.18814   -0.919806     0.0470099   0.47408  
C  1.87484   -0.503893  -0.0821191  1.43901      0.67163     0.110038 
C  0.435328  -0.413656  -0.111569  -2.06977      0.652172   -0.486832 
C -0.373428   0.672884  -0.103495   2.16862     -1.14833     0.819243 
C -1.81264    0.714235  -0.0747918 -1.64112     -0.382963   -0.449637 
C -2.65004    0.721406   1.05818    1.13101      0.0394801  -0.0882913
C -4.01609    0.759752   0.944912  -0.248107     0.232098   -0.297907 
C -4.59744    0.7838    -0.321129   0.607707    -0.0347964   0.106925 
N -6.01088    0.808337  -0.439982  -1.01607     -0.178447   -0.475187 
O -6.52178   -0.0135617 -1.1857     0.276121     0.285693    0.169793 
O -6.63867    1.6458     0.177941   0.288167    -0.159103    0.134318 
C -3.80329    0.770237  -1.46542   -0.262867    -0.112443    0.0656474
C -2.43013    0.748484  -1.331     -0.187676     0.0356812   0.0108638
C  2.4899    -0.680786   1.15971   -0.168395     0.0497693  -0.173462 
C  3.85734   -0.677551   1.30755    0.0767795   -0.168268   -0.3613   
H  6.37111   -1.21019   -1.58679    0.132172    -0.236866    0.0679948
H  7.82972   -1.30018   -0.565897  -0.410882     0.219661    0.147526 
H  7.23006    0.26619   -1.19424    0.282148     0.016089   -0.0785197
H  5.94798    0.288951   2.25977    0.0400916    0.0181737   0.0312149
H  7.10998   -1.06073    2.11114   -0.121036     0.137335   -0.086485 
H  7.49202    0.542104   1.44293   -0.0281315   -0.0685287  -0.022489 
H  4.68      -0.243484  -1.93729   -0.0167308   -0.00231178 -0.0147348
H  2.31336   -0.210884  -2.16759   -0.183685    -0.0132826  -0.171144 
H -0.0163519 -1.39513   -0.176515  -0.409119    -0.110968    0.0869571
H  0.0671752  1.6479    -0.0272801  0.389168     0.384648   -0.0390862
H -2.20055    0.722665   2.04495    0.000539316 -0.0894422  -0.125863 
H -4.63967    0.78164    1.82316   -0.0687296   -0.00997699  0.0259739
H -4.26989    0.769765  -2.44489    0.0524979    0.0377824   0.18087  
H -1.82332    0.772519  -2.2237     0.0681507   -0.062183    0.03913  
H  1.86316   -0.817443   2.02875    0.00287688   0.0250804   0.0640765
H  4.26124   -0.859863   2.28118    0.114875    -0.00653164  0.282823 
36
Energy=-233.352574595 Properties=species:S:1:pos:R:3:forces:R:3
C  5.09203  -2.2161    -3.45764    0.301488   -0.140445   -0.250768  
N  5.1803   -1.97831   -2.04479   -0.298671    0.0102363   0.42471   
C  6.43353  -2.24685   -1.36156   -0.144793   -0.081695   -0.572616  
C  4.14308  -1.37451   -1.38833   -0.194251    0.0222417   0.323488  
C  3.12102  -0.695234  -2.07011    0.36458     0.0284926  -0.195438  
C  2.09768  -0.0693244 -1.41731   -0.34799     0.0710647   0.644594  
C  1.9962   -0.0961514 -0.0184672  0.312361   -0.61983    -0.553737  
C  0.913248  0.479881   0.733501  -1.6881      0.794232    0.0409945 
C -0.395763  0.488863   0.385459   1.68298    -0.809586   -0.381272  
C -1.54048   1.06459    1.04055   -0.642389    1.09016     1.46441   
C -2.24117   0.446289   2.0949     0.756261   -0.24953    -0.495911  
C -3.25026   1.0892     2.76482   -0.342944    0.306798   -0.118139  
C -3.60223   2.38482    2.39214    0.362283   -0.414417   -0.516256  
N -4.66117   3.04834    3.06365   -0.58144     0.802732    0.783492  
O -4.38229   4.0854     3.64621   -0.0413348  -0.288662   -0.356745  
O -5.77428   2.56065    3.04275    0.347466   -0.139896   -0.0697808 
C -2.93794   3.02703    1.34977   -0.200799    0.00538796  0.215934  
C -1.91399   2.37001    0.69865    0.00258355 -0.0895344  -0.0314586 
C  2.98495  -0.808971   0.664155   0.0403265   0.258622    0.00317649
C  4.03181  -1.41788    0.0121744 -0.350422    0.0932607  -0.215446  
H  5.94991  -1.75902   -3.94404    0.158656    0.186662   -0.293111  
H  4.16841  -1.80835   -3.90249    0.653129   -0.421232    0.295494  
H  5.14512  -3.29122   -3.66784   -0.104501   -0.0168962   0.0364089 
H  6.32151  -2.05143   -0.300417   0.154369   -0.0841897  -0.146575  
H  6.77249  -3.28399   -1.51343   -0.214693    0.228183    0.0161606 
H  7.20764  -1.57645   -1.75113    0.0780584  -0.0330457  -0.0406741 
H  3.15701  -0.603637  -3.1447    -0.114084    0.114379    0.0722757 
H  1.37679   0.47744   -1.99702   -0.222631    0.0929201  -0.0351431 
H  1.21427   1.00492    1.63086   -0.0981296  -0.123013    0.225235  
H -0.69896  -0.0194796 -0.509112   0.156471   -0.326055   -0.556394  
H -1.9567   -0.554441   2.40046    0.00808617  0.114185   -0.0782104 
H -3.76342   0.606207   3.5797    -0.069227   -0.0115804   0.0361817 
H -3.23538   4.02864    1.05755    0.0894934  -0.150621    0.0968016 
H -1.38312   2.88928   -0.0850944  0.0310992  -0.0730649  -0.0491524 
H  2.9213   -0.873656   1.74048    0.0318992  -0.0409401   0.0427995 
H  4.73044  -1.98189    0.593681   0.124802   -0.105319    0.234676  
36
Energy=-233.155976029 Properties=species:S:1:pos:R:3:forces:R:3
C  6.71614  -0.579146   -1.84794    0.247339  -0.135537  -0.282905  
N  5.65804   0.374572   -2.02581    0.137795   0.409572  -0.269155  
C  5.77651   1.37209    -3.0748     0.367922  -0.123502   0.371936  
C  4.49868   0.258465   -1.30905   -0.359964   0.109966   0.277556  
C  4.15083  -0.923626   -0.636371   0.54388    0.0045227 -0.355982  
C  2.98242  -1.05209     0.0589358 -0.968989   0.412809   0.353975  
C  2.07172   0.00975556  0.163303   0.681748   0.315441  -1.43676   
C  0.773051 -0.0225565   0.794428  -2.00528   -0.656047   0.824439  
C -0.472332 -0.124824    0.271662   2.39206   -0.174562  -0.473852  
C -1.75832  -0.224705    0.910104  -1.02194    0.184561   1.73574   
C -2.3221   -1.43115     1.37009    0.885843   0.248344  -0.498321  
C -3.49516  -1.45439     2.07984   -0.387761   0.322811   0.139128  
C -4.15603  -0.257649    2.34905    0.797342   0.0337409 -0.490197  
N -5.3756   -0.278423    3.07341   -1.43818    0.113667   0.48039   
O -6.41042  -0.346662    2.42755    0.573949  -0.0079026  0.174254  
O -5.33669  -0.207356    4.28615    0.212476  -0.0650207 -0.315953  
C -3.63417   0.954986    1.9047    -0.347901  -0.210643   0.0814223 
C -2.44398   0.959595    1.20646    0.056619  -0.0992914 -0.0744947 
C  2.43265   1.2039     -0.465566  -0.0544483 -0.186524  -0.0626439 
C  3.59563   1.32889    -1.18919    0.276813  -0.206611   0.144527  
H  6.32673  -1.57456    -2.04533    0.13775   -0.374129   0.0263407 
H  7.15472  -0.560039   -0.835759  -0.20819    0.104717  -0.261891  
H  7.50881  -0.398076   -2.58399   -0.134071   0.064295   0.287844  
H  4.84989   1.43283    -3.63555   -0.184079   0.092453  -0.0566642 
H  6.02798   2.36385    -2.66639   -0.0723867 -0.142099  -0.102277  
H  6.57391   1.07775    -3.76614   -0.160371   0.0632694  0.152895  
H  4.78779  -1.79189    -0.705852   0.0402984  0.0420508  0.0878792 
H  2.75293  -2.00155     0.506776  -0.12235   -0.158398   0.160811  
H  0.880736  0.0275191   1.87027   -0.35797   -0.12256    0.360093  
H -0.586828 -0.162844   -0.794191   0.285476  -0.0357822 -0.63508   
H -1.80034  -2.36236     1.17941   -0.0302247  0.133186  -0.0190154 
H -3.90219  -2.38543     2.43784   -0.0386877 -0.0519765  0.01521   
H -4.16929   1.8773      2.10481    0.1306    -0.146976   0.00890176
H -2.03087   1.90763     0.896146   0.0529958 -0.0279295 -0.0554487 
H  1.7673    2.0506     -0.381232  -0.013963   0.0395625 -0.0476218 
H  3.82943   2.28429    -1.60978    0.0858475  0.230523  -0.245077  
36
Energy=-233.844626498 Properties=species:S:1:pos:R:3:forces:R:3
C -3.79438  -1.74015    2.06357   -0.234035  -0.202941     0.234276  
N -3.39147  -0.410365   1.70299   -0.2068    -0.00724805  -0.270829  
C -4.25903   0.698551   2.0599     0.317244  -0.146513     0.154926  
C -2.15475  -0.193181   1.16012    0.0383561  0.24523     -0.176305  
C -1.13149  -1.1522     1.22371   -0.299718  -0.253848     0.363029  
C  0.112294 -0.929294   0.705573   0.224552   0.373       -0.144119  
C  0.428618  0.270086   0.0504401 -0.144822  -0.294017     0.177309  
C  1.72104   0.54324   -0.517252   1.00571   -0.368732    -0.303311  
C  2.82969  -0.226694  -0.404005  -1.36068   -0.0101287    0.0370574 
C  4.13978  -0.0393659 -0.965538   0.881406   0.969009    -0.695787  
C  4.3866    0.020228  -2.35134   -0.636142   0.0566554    0.264585  
C  5.63303   0.299035  -2.8504     0.0990645 -0.000555791  0.076885  
C  6.68901   0.521775  -1.9691    -0.254221  -0.198348    -0.016863  
N  7.98388   0.78947   -2.48315    0.546656   0.288581     0.243626  
O  8.8746    0.97693   -1.66822   -0.0483907 -0.0607121   -0.203906  
O  8.14475   0.839089  -3.68688   -0.103509  -0.0699515    0.00275463
C  6.48643   0.46415   -0.592184  -0.025939  -0.101837     0.0356838 
C  5.22146   0.198756  -0.108929   0.155828  -0.141825     0.054303  
C -0.598544  1.21093   -0.0566266  0.0713005  0.0269422    0.0161512 
C -1.84431   1.00123    0.487298   0.123224  -0.199312    -0.0316109 
H -3.40825  -1.96465    3.05451    0.116363  -0.389219     0.333874  
H -3.43619  -2.50796    1.35689   -0.157139   0.462876     0.165506  
H -4.88762  -1.79799    2.1297     0.208538   0.033041    -0.204143  
H -4.61494   1.19046    1.16095   -0.29715    0.137749    -0.144616  
H -5.11751   0.378594   2.67167    0.446962  -0.0597421   -0.350057  
H -3.68148   1.42662    2.64023   -0.0950071  0.0212221    0.00474786
H -1.29473  -2.0822     1.74608   -0.0764518 -0.0241617   -0.013991  
H  0.8655   -1.68474    0.834754   0.0928477 -0.13811     -0.0416655 
H  1.78775   1.4686    -1.07474    0.0807124  0.0494802   -0.0330312 
H  2.77343  -1.13908    0.157224  -0.130347  -0.262401     0.445796  
H  3.563    -0.133113  -3.03976    0.0535091 -0.0230435    0.133425  
H  5.79878   0.356929  -3.91334    0.0942824 -0.00733398  -0.0472488 
H  7.32181   0.620595   0.0821562 -0.146525   0.0449551   -0.161475  
H  5.06815   0.189968   0.95978   -0.0790319 -0.05366      0.0153935 
H -0.397294  2.13412   -0.580005  -0.04651    0.0617871   -0.0132091 
H -2.59601   1.74632    0.331905  -0.214137   0.243111     0.0928403 
36
Energy=-234.054363498 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85837  -0.670348   0.698359  -0.666522   -0.156259   -0.667993  
N  5.80629  -1.62633    0.36671    0.532922    0.254505    0.265209  
C  6.22809  -2.92712   -0.0791966  0.184797    0.131797   -0.482394  
C  4.50149  -1.25429    0.28672   -0.478985    0.215321   -0.0387092 
C  4.10171   0.0739554  0.0638522 -0.181661   -0.108218    0.147499  
C  2.77162   0.446986   0.0423721  1.06419     0.240578   -0.266071  
C  1.74973  -0.477563   0.16683   -0.0597702  -0.24717    -0.0326428 
C  0.362826 -0.14489    0.108689  -0.486631    0.421712    0.133798  
C -0.185757  1.08923    0.0264373  0.213215   -0.246312   -0.383735  
C -1.58813   1.37474   -0.116647  -0.00745994 -0.333205    0.169406  
C -2.61422   0.461425   0.176819   0.633346   -0.303185    0.508807  
C -3.92564   0.792134   0.018105  -0.445612    0.0137807  -0.36612   
C -4.2989    2.03055   -0.512277   1.07842     0.139072    0.200537  
N -5.65863   2.3397    -0.715304  -0.265999    0.726641   -0.273612  
O -6.48722   1.46333   -0.548445   0.00729864  0.0686606   0.0107727 
O -5.92336   3.48891   -1.06287   -0.0424563  -0.569963    0.156098  
C -3.28813   2.97303   -0.778037  -0.201417   -0.0824673   0.0768436 
C -1.96319   2.63576   -0.568016  -0.619987    0.457573   -0.250705  
C  2.14625  -1.80802    0.334676   0.148495   -0.257059    0.231293  
C  3.46241  -2.1895     0.426416  -0.0141609  -0.0204678   0.0260593 
H  7.60252  -1.1568     1.31591    0.174786   -0.11258     0.0156632 
H  6.4231    0.156935   1.25143    0.0351894   0.00147663  0.0829764 
H  7.31586  -0.273792  -0.223705   0.0950197  -0.0916126   0.262397  
H  6.49748  -3.59646    0.727361   0.0317778  -0.148331    0.424268  
H  5.42252  -3.3799    -0.657424   0.139504   -0.0345985  -0.0344791 
H  7.1162   -2.83001   -0.726895  -0.263354    0.0372483   0.104212  
H  4.84786   0.82184   -0.116884   0.161902    0.218435    0.0251153 
H  2.58434   1.48251   -0.157238  -0.272536    0.274619    0.0259734 
H -0.316861 -0.976087   0.150194  -0.0903059  -0.323142    0.0377095 
H  0.453433  1.94918   -0.103769   0.106941    0.0578125   0.154834  
H -2.35029  -0.489467   0.634307  -0.129643    0.155238   -0.224085  
H -4.69629   0.0836988  0.248886  -0.24445    -0.164677    0.105187  
H -3.57565   3.96098   -1.12807    0.0947766  -0.244908    0.0226418 
H -1.18991   3.35336   -0.773793   0.0553705   0.212791   -0.0612779 
H  1.39935  -2.56887    0.45854   -0.271888   -0.15794    -0.00296179
H  3.69455  -3.21793    0.657827  -0.015117   -0.025166   -0.102515  
36
Energy=-233.17035513 Properties=species:S:1:pos:R:3:forces:R:3
C  4.87046   -0.968881   4.41532  -0.62134    0.370653  -0.395072 
N  3.67653   -0.153226   4.2149    0.635467   0.110526  -0.148558 
C  3.17194    0.582265   5.34345   0.812093  -0.036322   0.472402 
C  2.93708   -0.249847   3.07859  -0.492216  -0.136895  -0.719063 
C  2.9668    -1.3809     2.24578  -0.103205   0.428784   0.107404 
C  2.25397   -1.44181    1.06387  -0.233416  -0.379212   0.114021 
C  1.40996   -0.420754   0.664342  0.137637   1.7554     0.807588 
C  0.548487  -0.267011  -0.482578 -0.397474  -0.646429  -2.25241  
C  0.47475    0.674849  -1.45119   1.04656    0.0282955  1.77897  
C -0.241869   0.700302  -2.70656  -1.25437   -0.912928  -0.466104 
C -1.44547    1.37544   -2.96864   0.86189    0.531117   0.934866 
C -2.10261    1.22156   -4.15137  -0.40945   -0.430919  -0.642289 
C -1.64105    0.328678  -5.12298   0.996531   0.0816878  1.0209   
N -2.36038    0.142013  -6.32023   0.0781464 -0.356034  -1.0983   
O -3.57135    0.266956  -6.30052   0.278719   0.0915197  0.0446909
O -1.70806   -0.14697   -7.32149  -0.467873   0.11787    0.599603 
C -0.418068  -0.329377  -4.89533  -0.298169   0.330022  -0.416777 
C  0.259343  -0.126393  -3.70653  -0.19992   -0.260841  -0.499791 
C  1.33811    0.68298    1.51999   0.624405   0.321582   0.350011 
C  2.08989    0.791496   2.66423   0.134641  -0.0615576  0.100831 
H  4.64352   -1.78151    5.09347   0.112557  -0.421429   0.170932 
H  5.64432   -0.345514   4.85385   0.143366   0.0819585  0.094011 
H  5.23781   -1.35745    3.45052  -0.226949   0.218379   0.495505 
H  2.5523     1.42778    5.0746   -0.0393174 -0.0607721 -0.157106 
H  2.59562   -0.0866133  5.98279  -0.138248  -0.0339624  0.265809 
H  4.02304    0.97861    5.92331  -0.24254   -0.147354  -0.103489 
H  3.54262   -2.23467    2.54287   0.164561  -0.199496  -0.0420422
H  2.33531   -2.36155    0.521009 -0.0594021 -0.195941  -0.475631 
H -0.0640787 -1.14086   -0.608046 -0.499883  -0.381491  -0.349525 
H  1.13267    1.52974   -1.41471   0.300536   0.289565   0.464031 
H -1.79849    2.10987   -2.24812  -0.0544589 -0.29849   -0.0469393
H -3.01905    1.7461    -4.33587  -0.254222   0.168279  -0.0784097
H -0.0202082 -0.974216  -5.67451  -0.103639   0.0835452  0.215214 
H  1.19179   -0.630942  -3.52981   0.125984  -0.155378  -0.0185511
H  0.716868   1.51674    1.25355  -0.208452   0.142294  -0.113662 
H  2.0613     1.71398    3.22397  -0.148544  -0.0360239 -0.0130657
36
Energy=-233.424026311 Properties=species:S:1:pos:R:3:forces:R:3
C  0.05385  -5.01727   -2.72921    0.376384   0.516064   -0.543472  
N  0.736897 -3.76625   -3.04444   -0.421119  -0.546996    0.0152677 
C  1.3627   -3.66353   -4.33541    0.37016   -0.249001    0.150949  
C  0.944013 -2.81805   -2.09295    0.0880147  0.44726     0.523391  
C  0.954966 -3.10942   -0.718642  -0.0380581  0.384749   -0.210561  
C  1.10928  -2.12613    0.23953    0.403801  -0.376167    0.205662  
C  1.33521  -0.803509  -0.0983356  0.121071   1.25776    -1.72025   
C  1.59615   0.379082   0.689758  -0.307452  -0.293816    1.67284   
C  1.23141   1.67771    0.583499  -0.672914  -1.55719    -0.0435739 
C  1.31784   2.64482    1.64786    0.679925   0.267074    0.170782  
C  1.3252    2.37006    3.0254     0.37678   -0.965757   -0.655188  
C  1.47109   3.36251    3.94633   -0.0966685  0.646901    0.372866  
C  1.54689   4.70311    3.55727    0.18273   -0.697957   -1.19047   
N  1.65551   5.72522    4.52124   -0.365956   0.996914    0.304906  
O  2.34097   5.52635    5.50767   -0.174513  -0.0750208  -0.1369    
O  1.02865   6.76119    4.30828    0.504548  -0.56003     0.0612217 
C  1.57837   4.99634    2.18121   -0.154031   0.129789    0.421328  
C  1.47455   3.97092    1.25867   -0.228319   0.752618    0.329162  
C  1.37842  -0.521119  -1.46724   -0.525179  -0.381612   -0.771314  
C  1.16006  -1.47227   -2.4336    -0.0612435 -0.058248   -0.103013  
H -0.260322 -5.01384   -1.69333   -0.232542  -0.0289194  -0.127234  
H  0.745381 -5.83961   -2.88822    0.061483  -0.341911   -0.00768129
H -0.812261 -5.15279   -3.39872    0.224224   0.0872528   0.233315  
H  0.660659 -3.55253   -5.15147   -0.399735   0.0750566  -0.174235  
H  2.03582  -2.8061    -4.3318     0.0131535 -0.173336   -0.0867165 
H  1.95181  -4.57403   -4.53944   -0.0762731  0.172982    0.0944755 
H  0.862234 -4.12817   -0.398818  -0.0592159 -0.149951    0.218852  
H  1.12331  -2.46713    1.25479   -0.0620484  0.156339    0.483398  
H  2.11497   0.0927268  1.58609    0.251378   0.173501    0.671867  
H  0.634097  1.99663   -0.257058   0.182005   0.0874235  -0.280874  
H  1.31503   1.33185    3.34969   -0.220043   0.242982   -0.0314337 
H  1.4767    3.13502    4.99383    0.0373768 -0.0581373   0.307112  
H  1.70367   6.03053    1.87139   -0.0662812 -0.23275     0.0373432 
H  1.495     4.19368    0.20738    0.0659648  0.142693   -0.153081  
H  1.52887   0.490783  -1.79206    0.110042   0.202585   -0.0188138 
H  1.10681  -1.1659    -3.46724    0.112551   0.00685165 -0.0199221 
36
Energy=-233.249613165 Properties=species:S:1:pos:R:3:forces:R:3
C  2.65122   -4.68754   3.17865    0.537644   0.624551   0.242568 
N  3.32559   -3.67867   2.36732    0.0702327 -1.07508    0.530859 
C  4.76078   -3.75624   2.31045    0.217476   0.661471  -0.170249 
C  2.65617   -2.61019   1.85983   -0.291923   0.483471  -0.176342 
C  1.4532    -2.13571   2.40888    0.14757    0.0377984 -0.410692 
C  0.753842  -1.08457   1.84785   -0.0273016  0.146228   0.551866 
C  1.23312   -0.387784  0.752711   1.60852    0.155065  -1.47952  
C  0.756579   0.780126  0.0461783 -1.45572    0.512483   0.587196 
C  0.882887   1.24322  -1.21887    0.267403  -0.97218    0.626148 
C  0.147149   2.33185  -1.80434   -0.173137   0.480014   0.378925 
C -0.330198   3.43691  -1.08036    0.803831  -0.503456   0.473872 
C -1.0435     4.427    -1.68476   -0.788041   0.305745  -0.484222 
C -1.39005    4.34516  -3.03662    1.0014    -1.42542    0.387685 
N -2.17778    5.34754  -3.63705   -0.310849   1.26824   -1.00069  
O -3.37326    5.37478  -3.40787    0.47921   -0.0539328  0.0762058
O -1.59308    6.14109  -4.37187   -0.46323   -0.628814   0.478218 
C -0.890572   3.26502  -3.78785   -0.188364   0.597926   0.0954329
C -0.129161   2.29136  -3.16691   -0.222157   0.227839  -0.346458 
C  2.45769   -0.825017  0.238148   0.464483  -1.00643   -0.0609385
C  3.13428   -1.9099    0.739643   0.0300989 -0.0416198 -0.0235748
H  2.10714   -5.36691   2.53506   -0.120386  -0.289347  -0.101981 
H  1.95155   -4.19371   3.84674   -0.0705634 -0.234416   0.221879 
H  3.39048   -5.23513   3.78726   -0.371772   0.217445  -0.339911 
H  5.15823   -4.74403   2.50392   -0.267411  -0.253876  -0.073376 
H  5.08134   -3.43644   1.31885    0.287152  -0.116323   0.139289 
H  5.2038    -3.07867   3.06033    0.0266747 -0.0345211 -0.14198  
H  1.07256   -2.58641   3.30372   -0.264135  -0.0521302  0.0857834
H -0.138992  -0.794742  2.36367   -0.441383   0.258216  -0.051534 
H  0.09087    1.31837   0.695571  -0.530715   0.558909   0.0774559
H  1.47213    0.688684 -1.93324    0.0993773 -0.158973  -0.0572929
H -0.0334978  3.54549  -0.0395302 -0.197919  -0.0626367 -0.198786 
H -1.39849    5.26453  -1.11771   -0.0578095  0.259535   0.179685 
H -1.10088    3.22987  -4.85358    0.0403488 -0.0933622  0.24603  
H  0.25012    1.46402  -3.73866    0.0134483 -0.102241  -0.201586 
H  2.87082   -0.338045 -0.624563   0.0938799  0.148964  -0.100247 
H  4.02171   -2.25445   0.230873   0.0540687  0.160858   0.0402802
36
Energy=-233.42900404 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89162    0.442848   -0.446354 -0.085389  -0.142709    0.702723 
N  6.05229    0.216097    0.726291  0.522689  -0.0767293  -0.608754 
C  6.71156   -0.178901    1.94251   0.075758   1.01785     0.419114 
C  4.69859    0.154739    0.621119 -0.695162  -0.0558175  -0.107127 
C  4.04243   -0.150835   -0.582962 -0.224765   0.143875    0.293999 
C  2.66491   -0.153066   -0.688816  0.779907  -0.228241   -0.353704 
C  1.84623    0.0745571   0.403192  0.355566   0.380028    0.342817 
C  0.418833   0.074178    0.365496 -1.37989    0.0817975  -0.792286 
C -0.37022    0.252229   -0.719143  1.27438   -1.65565    -0.740266 
C -1.78762   -0.0200815  -0.868713 -0.766263   0.610313    1.02473  
C -2.47842   -1.0428     -1.53952   1.50853   -0.142178    0.174847 
C -3.83856   -1.10769    -1.52619  -0.689496   0.281863   -0.127573 
C -4.60265   -0.116345   -0.90353   1.20411    0.562072    0.472062 
N -6.01106   -0.153186   -0.936339 -0.652611  -0.724834   -0.176018 
O -6.64289    0.815206   -0.554971  0.179484  -0.157888   -0.0655778
O -6.5177    -1.19537    -1.34708   0.0400484  0.619991    0.176685 
C -3.92963    0.896255   -0.194851 -0.370006  -0.128971   -0.113561 
C -2.54669    0.921026   -0.18118  -1.12632    0.174242    0.136938 
C  2.49852    0.325568    1.6144    0.183402   0.165932    0.144986 
C  3.86544    0.398933    1.72568   0.0450832 -0.0341936  -0.030385 
H  6.2967     0.356824   -1.3466    0.193161   0.226286   -0.0518573
H  7.67311   -0.311304   -0.463299  0.187268  -0.0986996  -0.172541 
H  7.36503    1.43731    -0.385592 -0.193556  -0.229926   -0.0596961
H  6.55645   -1.21081     2.22929  -0.171274  -0.415883   -0.184039 
H  7.78157   -0.00145741  1.83355  -0.0792204  0.0130827   0.0873834
H  6.33258    0.445355    2.76977   0.348826  -0.166924   -0.109574 
H  4.62417   -0.411943   -1.44444  -0.0340766 -0.0563039  -0.267969 
H  2.27482   -0.421423   -1.64956  -0.380578  -0.00113302 -0.233872 
H -0.0770091 -0.0989      1.30292  -0.120734  -0.0139502   0.355589 
H  0.0793001  0.343932   -1.69616   0.507536   0.158282   -0.152733 
H -1.90527   -1.84991    -1.99031  -0.108036   0.234667   -0.0798226
H -4.34985   -1.89631    -2.04167  -0.141962  -0.239452   -0.0986699
H -4.51773    1.63253     0.346692  0.128873  -0.115006   -0.16361  
H -2.03129    1.69575     0.356791 -0.0148022  0.138024    0.127638 
H  1.91744    0.530968    2.49317  -0.237573   0.0263319   0.201563 
H  4.29878    0.696895    2.6683   -0.0629129 -0.150153    0.028555 
36
Energy=-233.195063992 Properties=species:S:1:pos:R:3:forces:R:3
C -3.06196   0.923812   3.99058    0.42588   -0.764639  -0.334437  
N -2.84705   0.199655   2.74151   -0.238793   0.358783   0.633346  
C -3.91251  -0.654437   2.28971   -0.123185  -0.263833   0.46628   
C -1.63214   0.169266   2.13291    0.616364   0.031673  -0.185493  
C -0.430867  0.409718   2.82055   -0.076032   0.0755292 -0.410358  
C  0.791749  0.432445   2.17755    0.14618   -0.191563   0.442733  
C  0.915323  0.147802   0.829132  -1.06708   -1.1881    -1.88738   
C  2.06608  -0.0252439 -0.0306698  1.58501    0.509996   0.550104  
C  2.26716  -0.255567  -1.34872   -1.82647    1.61129    0.151867  
C  3.46795  -0.0482681 -2.13654    1.15687   -0.685077   0.665783  
C  3.80868   0.932301  -3.08287   -1.2975     0.20899    0.862108  
C  5.0263    0.937565  -3.69258    0.596144  -0.3152    -0.39047   
C  5.95833  -0.0763679 -3.45264   -0.919546  -0.50563    0.96512   
N  7.19601  -0.101841  -4.12608    0.646204   0.70137   -0.403464  
O  7.80391  -1.15269   -4.21881   -0.185309   0.18046    0.106782  
O  7.59214   0.971814  -4.57541   -0.0991082 -0.635556   0.0871121 
C  5.65102  -1.04701   -2.48107    0.292597   0.097973  -0.339688  
C  4.42673  -1.01076   -1.83833    1.04704   -0.21447   -0.384808  
C -0.274197 -0.144905   0.154684  -1.07607    0.261459   0.216897  
C -1.50589  -0.106174   0.761043  -0.16618    0.0297942 -0.0552567 
H -3.93686   1.5539     3.89408   -0.258454   0.0619048  0.0496672 
H -2.19555   1.54705    4.19221   -0.123686   0.0956752  0.00350333
H -3.18411   0.212381   4.82467   -0.0940734  0.251552  -0.114146  
H -4.5606   -0.189423   1.55836   -0.169254   0.284657  -0.301981  
H -3.48409  -1.55794    1.85563   -0.0784359 -0.0580407 -0.0212583 
H -4.54699  -0.940691   3.14597    0.289766   0.062765  -0.225885  
H -0.456085  0.559922   3.88147    0.102762   0.0995704  0.222026  
H  1.6421    0.604312   2.80571    0.500367   0.111518   0.00525948
H  2.94026   0.141243   0.571559   0.887296   0.113324  -0.0292178 
H  1.41868  -0.343452  -2.01008   -0.462015  -0.0793563 -0.0159555 
H  3.119     1.75655   -3.25053    0.0489383 -0.242001  -0.118288  
H  5.27082   1.69465   -4.41096    0.0879417  0.233897  -0.163543  
H  6.39767  -1.79971   -2.24189   -0.185705   0.11409   -0.0893467 
H  4.18925  -1.75343   -1.09853    0.0732895 -0.130343   0.118594  
H -0.245702 -0.352763  -0.897965  -0.0118347 -0.0784528 -0.127309  
H -2.39078  -0.242824   0.158217  -0.0439216 -0.144007   0.0511094 
36
Energy=-233.470416961 Properties=species:S:1:pos:R:3:forces:R:3
C -2.54054  -1.67295    3.98211  -0.111574   -0.506457   -0.778268  
N -2.7453   -1.30232    2.58514  -0.100009   -0.0672307   0.633174  
C -4.0411   -1.55702    2.01501  -0.442796   -0.211077    0.645392  
C -1.71105  -0.923061   1.78902   0.520852    0.134404   -0.266747  
C -0.37738  -1.2753     2.05548  -0.0212566   0.290865   -0.281557  
C  0.669881 -0.834479   1.26956  -0.270479   -0.568384    0.676557  
C  0.462064 -0.0784879  0.129457 -0.424455    0.351797    0.0581237 
C  1.49293   0.405106  -0.732501  1.34578     0.325392   -0.348214  
C  2.78662   0.635233  -0.40977   0.794119   -1.82744     1.06394   
C  3.95118   0.851161  -1.25178  -0.946689    0.873844   -0.91296   
C  5.2559    0.332109  -1.21405  -1.00701    -0.7075      0.899572  
C  6.19967   0.717985  -2.11669   0.374334    0.535627   -0.234536  
C  5.92569   1.70093   -3.07224  -1.04856    -0.267141    0.499847  
N  6.92796   2.12528   -3.96726  -0.053757    0.506872   -0.759626  
O  8.09219   1.9044    -3.68759  -0.107825   -0.0482646  -0.0473557 
O  6.55629   2.70785   -4.98413   0.318808   -0.256396    0.488713  
C  4.61467   2.20655   -3.15037   0.243716   -0.0670059  -0.251276  
C  3.65625   1.76961   -2.25379   0.755443    0.62828    -1.09177   
C -0.869935  0.227351  -0.166781 -0.316958    0.0875048   0.0737148 
C -1.9187   -0.144003   0.638472  0.00916314 -0.0212536  -0.00585298
H -2.80743  -0.839891   4.61972  -0.164736    0.151788    0.263299  
H -1.49281  -1.91558    4.1342   -0.149442    0.00115401  0.233427  
H -3.14577  -2.56169    4.22826   0.207452    0.367039   -0.0226264 
H -4.41307  -0.748398   1.39947   0.0352359   0.206793   -0.0872601 
H -3.99875  -2.46543    1.41394  -0.144569   -0.146811   -0.160718  
H -4.77253  -1.70527    2.82786   0.299503    0.0406639  -0.308103  
H -0.162263 -1.92381    2.88125   0.223985   -0.0895695   0.134145  
H  1.64158  -1.18324    1.55486   0.434492    0.0757856  -0.0915812 
H  1.20758   0.587319  -1.75228  -0.235249    0.068135   -0.311035  
H  3.14194   0.386292   0.578572 -0.407851   -0.0947576   0.585962  
H  5.4786   -0.467054  -0.51056   0.0240856   0.247483   -0.00640362
H  7.19014   0.310218  -2.07493   0.259127   -0.150793   -0.0250233 
H  4.37784   2.92223   -3.93329   0.0737053  -0.0945919   0.213537  
H  2.65541   2.15743   -2.31007  -0.0343332   0.170485   -0.0989802 
H -1.09367   0.829404  -1.02676   0.0200084   0.154829   -0.265265  
H -2.9103    0.212387   0.404358  0.0477405  -0.0940655  -0.114249  
36
Energy=-232.910588485 Properties=species:S:1:pos:R:3:forces:R:3
C  6.10378    -1.14937    3.03224    -0.130946     0.0959663 -0.665236 
N  5.73776    -0.452432   1.80288     0.626694    -0.0507051  0.850074 
C  6.72665     0.430092   1.24359    -0.391643     0.0299179 -0.928036 
C  4.45916    -0.463317   1.34204    -0.88121      0.0288036 -0.185216 
C  3.35441    -0.722472   2.17035     0.329594    -0.157183  -0.367854 
C  2.06555    -0.787231   1.677       0.139657     0.189437   0.327333 
C  1.77603    -0.528848   0.348863    1.39565      1.48673    0.0245731
C  0.467091   -0.36238   -0.225565   -2.52517      0.200047  -0.463319 
C -0.357491    0.693602  -0.414548    2.03861     -0.031862   0.89162  
C -1.67203     0.791435  -1.00974    -1.00243     -1.20465   -0.604952 
C -2.89031     0.97324   -0.334549    1.36685      0.509659   0.553165 
C -4.08163     0.914045  -0.991531   -0.748196    -0.343526  -0.741924 
C -4.14099     0.598032  -2.35202     1.92587      0.341855   0.359152 
N -5.37741     0.496267  -3.02045    -1.60059     -0.688741  -0.441922 
O -5.78298     1.45107   -3.65788     0.327345    -0.359758   0.219803 
O -5.98593    -0.564716  -2.89566     0.498809     0.858234  -0.088294 
C -2.93063     0.448684  -3.05434    -0.76433      0.250822   0.0122574
C -1.72801     0.557019  -2.37959    -0.416535    -0.196757  -0.284994 
C  2.86925    -0.217536  -0.465682    0.121823    -0.196322  -0.0175528
C  4.16447    -0.214601  -0.00893221  0.249255    -0.208531   0.157335 
H  5.53068    -0.753853   3.86102    -0.0468094   -0.0798279  0.413363 
H  7.16071    -0.983484   3.21966     0.00985843  -0.0403579  0.0122423
H  5.9329     -2.23358    2.92244    -0.0626589    0.367577   0.0897869
H  7.33496     0.949027   1.97283    -0.0212814   -0.067095   0.421998 
H  7.37818    -0.157782   0.596899    0.34439      0.117966  -0.20616  
H  6.22702     1.20208    0.633596    0.192824    -0.282916   0.192151 
H  3.50871    -0.85388    3.22281    -0.0288727   -0.179094   0.208722 
H  1.30025    -0.969927   2.40375    -0.481804    -0.094359   0.0250433
H  0.0881062  -1.32924   -0.501484   -0.649842    -0.468364  -0.194487 
H  0.00667996  1.69345   -0.233644    0.42729      0.213056   0.559384 
H -2.86695     1.26626    0.712706   -0.0280759   -0.27733   -0.149433 
H -5.00212     1.0573    -0.461236   -0.240728     0.0790004  0.182984 
H -2.96837     0.268362  -4.12546     0.0879253   -0.0142499  0.24022  
H -0.802851    0.439794  -2.914       0.0989238   -0.0711082 -0.154514 
H  2.7111     -0.0284444 -1.51035    -0.159715     0.126262  -0.260672 
H  4.968      -0.0657957 -0.714128   -0.000535202  0.117401   0.0133583
36
Energy=-233.039355123 Properties=species:S:1:pos:R:3:forces:R:3
C  0.238564  -5.72136   0.33291      0.582193    0.172966  -0.679513   
N  0.538415  -4.77076  -0.733557    -0.642016   -0.601747  -0.108963   
C  0.990463  -5.29798  -1.99326     -0.235747   -0.806382   0.114727   
C  0.59173   -3.43366  -0.495562     0.074189    0.827816   0.24115    
C  0.823511  -2.89727   0.782054    -0.285186   -0.149018  -0.349403   
C  0.817737  -1.53626   1.01946      0.43933    -0.471956   0.106113   
C  0.655275  -0.615692 -0.000686357  0.984602   -1.14441   -0.4543     
C  0.819706   0.802005  0.144598     0.258583    2.07145    0.750787   
C  1.88595    1.56748   0.473098     1.44057    -1.17226   -0.465179   
C  2.09154    3.00399   0.542749    -1.74816     0.301718   0.0515347  
C  3.14446    3.75648   1.0889       0.28773    -1.60487   -0.480859   
C  3.08559    5.11532   1.15571     -0.468414    0.836065   0.254786   
C  1.94247    5.80941   0.748481    -0.297705   -1.56296   -0.619804   
N  1.86443    7.21219   0.85835      0.155952    1.28008    0.747409   
O  1.73395    7.87861  -0.152244    -0.140433   -0.344413   0.265652   
O  1.95588    7.67972   1.99176      0.0190678  -0.313715  -0.801128   
C  0.89177    5.07753   0.164605     0.302057    0.478062  -0.105938   
C  0.987692   3.70134   0.0633818   -0.335943    1.30751    0.0753522  
C  0.478383  -1.1478   -1.28174     -0.427434    0.0420253 -0.000221172
C  0.413466  -2.49742  -1.52779     -0.115902   -0.126764   0.171388   
H -0.602087  -5.36552   0.91467     -0.199085    0.0191671  0.0603303  
H  1.10691   -5.80847   0.979544     0.15724    -0.268989   0.325064   
H  0.0218414 -6.71298  -0.0989069   -0.00132292  0.51416    0.166631   
H  0.770653  -4.66013  -2.83941     -0.0256791   0.147024   0.0440337  
H  2.06668   -5.46579  -1.94986      0.245008   -0.113565  -0.162402   
H  0.489793  -6.26353  -2.1796       0.2064      0.278635   0.0359469  
H  1.03299   -3.56005   1.59788     -0.0958146  -0.135878   0.243847   
H  1.02733   -1.24123   2.02756     -0.0222662   0.407347   0.271579   
H -0.121513   1.30658   0.0258569   -0.464953    0.327578  -0.110718   
H  2.86796    1.12192   0.519807     0.105831   -0.881095   0.35284    
H  4.06167    3.24289   1.36835     -0.212521    0.0854907  0.144159   
H  3.8991     5.67439   1.57366      0.257398    0.128907   0.0932194  
H  0.0280887  5.61756  -0.214408     0.141915   -0.14648    0.108045   
H  0.184542   3.14069  -0.379198    -0.111327    0.212918  -0.0834152  
H  0.325552  -0.484268 -2.11147      0.0485434   0.278884  -0.192559   
H  0.173285  -2.83709  -2.5238       0.123294    0.126701  -0.0101916  
36
Energy=-233.970381669 Properties=species:S:1:pos:R:3:forces:R:3
C  6.65202   -1.27718   -1.23491   -0.680385    0.586445    0.142793  
N  5.57324   -0.779864  -2.08326    1.00212    -0.00829885  0.301589  
C  5.95897   -0.315084  -3.3889    -0.932603    0.0870905  -0.445704  
C  4.3239    -0.560422  -1.59509   -0.440758    0.139745    0.264413  
C  4.06648   -0.353507  -0.229567  -0.17769    -0.167805   -0.107102  
C  2.78494   -0.189072   0.259685   1.07825     0.11664     0.148772  
C  1.68238   -0.145648  -0.575191  -0.0255421   0.0341409  -0.264108  
C  0.344215   0.0582624 -0.122067  -0.592089   -0.121343    0.554991  
C -0.0945871  0.0917251  1.15742    0.365004    0.237595   -0.215189  
C -1.43762    0.374865   1.58775   -0.198261   -0.0711447  -0.396643  
C -2.5832     0.0936305  0.825057   0.611099   -0.554331   -0.343411  
C -3.82996    0.404879   1.27571   -0.445588    0.438694    0.0477427 
C -4.01239    1.08256    2.48475    1.09047    -0.291127    0.0159659 
N -5.30582    1.44089    2.91407   -0.199776    0.322772    0.757019  
O -6.2267     1.36097    2.12159    0.0345519  -0.0288018   0.0708163 
O -5.42071    1.82594    4.076     -0.0992767  -0.146882   -0.57375   
C -2.88089    1.34053    3.2808    -0.238806   -0.0954742  -0.0452174 
C -1.62573    0.976546   2.82758   -0.507183    0.275725    0.496689  
C  1.94324   -0.297507  -1.94062    0.0951456  -0.211478   -0.263635  
C  3.20157   -0.529531  -2.43962    0.0349174  -0.0163646  -0.0524458 
H  7.51304   -1.50647   -1.84959    0.0665913   0.0418048  -0.00992951
H  6.3191    -2.18339   -0.737219  -0.00580312 -0.129547    0.125046  
H  6.90997   -0.529301  -0.466209   0.203305   -0.225628   -0.203402  
H  6.97948    0.0380632 -3.45944    0.215391   -0.048185    0.339194  
H  5.82119   -1.13478   -4.09417    0.105176   -0.00790606 -0.401004  
H  5.30704    0.522881  -3.68973    0.178453   -0.289052    0.0485853 
H  4.88874   -0.299529   0.455782   0.164026   -0.10654     0.198669  
H  2.71047   -0.0171437  1.31426   -0.25415     0.00501001  0.300485  
H -0.394123   0.189185  -0.891679  -0.167737   -0.00959116 -0.309551  
H  0.618373   0.0508657  1.96677    0.140995   -0.10999     0.030625  
H -2.46969   -0.474394  -0.0956037 -0.0473093   0.242272    0.129712  
H -4.6938     0.18125    0.681737  -0.272293   -0.101736   -0.123858  
H -3.02231    1.80776    4.25185    0.0649551  -0.0467712  -0.25278   
H -0.760281   1.17601    3.43293    0.0893566   0.0824071   0.191557  
H  1.12623   -0.294393  -2.63674   -0.281782    0.0425957  -0.132155  
H  3.31703   -0.738744  -3.49224    0.0272163   0.135058   -0.0247795 
36
Energy=-234.180411519 Properties=species:S:1:pos:R:3:forces:R:3
C  1.75089   3.39679    4.58373  -0.00911787 -0.0139711  -0.167384  
N  2.63224   2.37431    4.07565   0.0590882  -0.11528     0.0423244 
C  3.80644   2.03292    4.83869  -0.0755602   0.109935    0.086117  
C  2.29948   1.63913    2.97896  -0.29763    -0.0082804  -0.448303  
C  1.4147    2.14605    2.00188  -0.0535279  -0.0400148   0.0740943 
C  1.07669   1.40828    0.892685 -0.165772    0.2131     -0.0911886 
C  1.59635   0.131367   0.667445  0.124055   -0.180958    0.099351  
C  1.29662  -0.683835  -0.474475 -0.277953    0.0721625  -0.129017  
C  0.400412 -0.409647  -1.44655   0.119079    0.148483    0.155231  
C  0.12406  -1.2081    -2.60502  -0.0902441  -0.182291   -0.35947   
C  0.824992 -2.38267   -2.94081  -0.127109    0.061758    0.028927  
C  0.507022 -3.10573   -4.06849  -0.0402606   0.315989    0.1405    
C -0.521288 -2.66075   -4.89419  -0.0364544  -0.127777   -0.183066  
N -0.841568 -3.40431   -6.07301   0.194041    0.0414208   0.0887298 
O -0.220144 -4.42957   -6.29027  -0.0734342   0.0328844   0.0169971 
O -1.70414  -2.95766   -6.80222  -0.164577   -0.0189582  -0.144288  
C -1.2244   -1.49332   -4.60507  -0.0258885  -0.0762706  -0.0723951 
C -0.895406 -0.781768  -3.48153   0.152956   -0.0689244   0.203205  
C  2.47886  -0.370858   1.63272   0.144864    0.221111    0.103861  
C  2.82664   0.356558   2.74621  -0.032342    0.0233584   0.0402957 
H  1.84      3.46357    5.66359   0.051076   -0.0641015   0.129877  
H  0.715123  3.15324    4.33779   0.0574331  -0.00177648  0.0515485 
H  1.982     4.37857    4.16234   0.0503041   0.0915072  -0.0407083 
H  3.59522   1.28642    5.61683   0.0408147   0.0530408  -0.039197  
H  4.56991   1.64573    4.16379   0.0173751   0.0160815   0.0950917 
H  4.19864   2.93343    5.31381  -0.0341275  -0.024855    0.0193101 
H  0.993271  3.13828    2.10244   0.0963138  -0.111859    0.0590912 
H  0.400389  1.83973    0.162825  0.106134   -0.012587    0.134714  
H  1.83372  -1.61585   -0.511928  0.150477   -0.143384   -0.0256257 
H -0.178326  0.502609  -1.38014   0.0140951  -0.00679565 -0.0147857 
H  1.62347  -2.72593   -2.30581   0.0568687  -0.025228    0.0316434 
H  1.04373  -3.99306   -4.35109   0.0746604  -0.13576     0.0443607 
H -2.01503  -1.17135   -5.26843   0.0663004  -0.0306562   0.0221428 
H -1.42987   0.123891  -3.25559  -0.0806814   0.130299    0.0568913 
H  2.91674  -1.34676    1.49583  -0.0238369  -0.102689   -0.00529977
H  3.4877   -0.0879104  3.4719    0.0325816  -0.0387134  -0.00357653
36
Energy=-233.514935547 Properties=species:S:1:pos:R:3:forces:R:3
C  1.90261   4.54065   -3.64451  -0.274127   -0.011479   -0.253829 
N  1.40859   3.18883   -3.73941  -0.394912   -0.199268    0.0126034
C  0.93117   2.70371   -5.01007   0.355076    0.179271   -0.193243 
C  1.51425   2.3281    -2.68969   0.0876394  -0.135034    0.846248 
C  1.5829    2.80258   -1.36129   0.195023   -0.114519   -0.349526 
C  1.68848   1.93774   -0.298387 -0.171096   -0.499082    0.596469 
C  1.72062   0.552165  -0.472864 -1.12749     0.0200246  -1.16881  
C  1.64133  -0.528394   0.496228  0.395358    0.358433    1.70625  
C  0.649971 -0.900088   1.3343    0.372035    0.816385   -0.868656 
C  0.73646  -1.87073    2.38618  -0.031349   -0.808327    0.358555 
C  1.91143  -2.57323    2.7173   -0.208975    0.18099    -0.0443449
C  1.92547  -3.50107    3.7344   -0.262584    0.130723    0.0058271
C  0.753288 -3.75308    4.44129  -0.044509   -0.0110427   0.0384661
N  0.761741 -4.72725    5.48819   0.198739   -0.181216    0.104138 
O  1.80485  -4.90769    6.09143  -0.118094    0.0542414  -0.1674   
O -0.268039 -5.33479    5.70207  -0.0992032   0.0901421   0.0625271
C -0.432849 -3.09197    4.13008   0.0863769  -0.228881    0.144135 
C -0.433431 -2.1736     3.11348   0.291877    0.236041   -0.243817 
C  1.64672   0.0793494 -1.7896    0.0587325   0.328202   -0.105839 
C  1.53961   0.932847  -2.86199   0.182195    0.264018   -0.0531091
H  1.60873   4.97719   -2.695    -0.0408828   0.175993   -0.047933 
H  1.47872   5.14642   -4.44824   0.0022402  -0.0913984   0.0500399
H  2.99226   4.58765   -3.71737   0.0974952  -0.0886495  -0.0445008
H  0.471557  1.70814   -4.93951   0.0779903   0.583179    0.083998 
H  0.205576  3.40913   -5.41528  -0.120823    0.0103532  -0.0379334
H  1.77559   2.65213   -5.69911   0.0255435  -0.147251   -0.353242 
H  1.53991   3.86417   -1.15288   0.0684635  -0.220054    0.0212147
H  1.72956   2.34483    0.706011 -0.0258208  -0.0724535  -0.0574274
H  2.62265  -0.948242   0.634994  0.221204   -0.597731    0.0439804
H -0.323034 -0.437854   1.22865  -0.00587564  0.0976562  -0.063599 
H  2.81782  -2.38287    2.1688    0.0588103   0.00175447 -0.0396426
H  2.80733  -4.06081    3.98795   0.172506   -0.00138352  0.0210331
H -1.32797  -3.31287    4.69469   0.0552141  -0.0153662  -0.0379428
H -1.34716  -1.66407    2.86365  -0.120616    0.102398   -0.036154 
H  1.65402  -0.98313   -1.97384   0.0129899  -0.0921733   0.0275329
H  1.5144    0.517874  -3.85614   0.0308463  -0.114495    0.0439259
36
Energy=-232.938380977 Properties=species:S:1:pos:R:3:forces:R:3
C  5.94102   2.46918    2.56566   0.0149115   0.132023   -0.0956791
N  5.33813   2.33202    1.26252   0.143137    0.269424   -0.061741 
C  6.02951   2.85909    0.112659  0.250261   -0.247001    0.0635743
C  4.2009    1.60326    1.09053  -0.664767   -0.310148    0.227388 
C  3.28631   1.41733    2.15045   0.354271   -0.104441   -0.193953 
C  2.13657   0.683562   1.98145  -0.918063   -0.646623   -0.101651 
C  1.807     0.0969434  0.757302  0.472207    0.898445   -2.56036  
C  0.645726 -0.607097   0.191361 -1.72839    -0.703603    1.75724  
C -0.265843 -0.386544  -0.780082  1.04555     2.08585     0.282986 
C -1.52469  -1.0059    -1.14196  -0.111742   -2.16242     0.6758   
C -2.83736  -0.495727  -1.12457   0.878051    0.280552   -0.0418091
C -3.92012  -1.30241   -1.39377   0.324689   -0.236269   -0.0964672
C -3.71097  -2.64832   -1.68013  -0.0160742  -0.00906808 -0.0141788
N -4.83621  -3.49001   -1.94559  -0.210727    0.0277864   0.0867071
O -5.91032  -2.95739   -2.16264   0.17236    -0.058152    0.0192577
O -4.65944  -4.6914    -1.919    -0.00838007 -0.0683704  -0.0825491
C -2.42885  -3.19323   -1.68782  -0.284272   -0.169534   -0.130728 
C -1.3607   -2.37992   -1.41496  -0.308243    0.0899619  -0.0167346
C  2.71022   0.285232  -0.296996  0.713468    0.71087     0.160435 
C  3.86324   1.01777   -0.142448  0.345454    0.0522737   0.0966222
H  5.36964   3.17089    3.16536  -0.050582    0.250575    0.297032 
H  6.95929   2.85087    2.46536  -0.135592   -0.0786332  -0.0100813
H  5.98231   1.51805    3.10279  -0.0451368  -0.0548623  -0.130329 
H  5.36893   3.41027   -0.570872  0.032094   -0.135599    0.301874 
H  6.83091   3.51666    0.449789 -0.12638     0.0447404  -0.09366  
H  6.47953   2.02632   -0.429978  0.226517    0.0338766  -0.331924 
H  3.46863   1.86393    3.11976   0.0255661  -0.0862225  -0.155349 
H  1.45757   0.573353   2.81993  -0.00208591  0.0326179  -0.062547 
H  0.476589 -1.40903    0.889091 -0.852504   -0.765415    0.0830836
H -0.123106  0.452821  -1.4484    0.405989    0.595529    0.11632  
H -3.00139   0.543901  -0.898984  0.0481562   0.148284    0.0760045
H -4.92992  -0.935265  -1.36562  -0.086131    0.138257   -0.013582 
H -2.29936  -4.24341   -1.90959  -0.0475509   0.0427096   0.0185621
H -0.368552 -2.79533   -1.41295   0.12025    -0.0233668   0.01048  
H  2.4924   -0.136948  -1.26508   0.0150902  -0.0284062  -0.0244972
H  4.53755   1.10825   -0.97808   0.00860279  0.0543575  -0.0555443
36
Energy=-232.900039115 Properties=species:S:1:pos:R:3:forces:R:3
C -0.257503   3.57275   4.39498   0.00535031   0.167934  -0.0681866 
N  0.655868   3.64338   3.28088   0.0171222    0.407603   0.235942  
C  1.68477    4.65301   3.28497   0.18645     -0.212036   0.279993  
C  0.640618   2.69737   2.30169  -0.334367    -0.565741  -0.488667  
C -0.530704   1.96192   2.01605   0.295581     0.223004   0.0916859 
C -0.55138    1.00687   1.02796  -0.0546254   -0.678594  -0.867296  
C  0.573696   0.72317   0.25014   2.57507      0.0718091  0.896769  
C  0.914425  -0.305135 -0.740702 -1.60101     -1.15288   -1.08344   
C  1.79853   -1.31776  -0.868159 -0.582245     0.985045   2.3752    
C  1.85196   -2.4378   -1.78006  -0.235847     0.0355335 -2.13326   
C  1.45124   -3.7762   -1.60168   0.139073     0.850395   0.432823  
C  1.49425   -4.67851  -2.6407    0.235471     0.273807  -0.246573  
C  1.95024   -4.25926  -3.8871    0.0079326    0.0571094  0.0339546 
N  2.00967   -5.1987   -4.96367  -0.0562564   -0.317086  -0.0850773 
O  1.26423   -6.1616   -4.92309   0.133879     0.188334   0.0602418 
O  2.81642   -4.99281  -5.84801  -0.0612156    0.0822636 -0.0435138 
C  2.37298   -2.94849  -4.09688   0.112556    -0.362323  -0.231848  
C  2.32801   -2.0619   -3.05341  -0.18192     -0.237811   0.158875  
C  1.73501    1.45589   0.528113 -0.137754     0.574054   0.634486  
C  1.76955    2.41487   1.51255  -0.0847046    0.314933   0.176808  
H -1.27521    3.72543   4.04934  -0.326263     0.10457    0.0662424 
H -0.0189866  4.35373   5.1201   -0.0326861   -0.1233    -0.116838  
H -0.212895   2.60647   4.90406   0.0878094   -0.0668936 -0.0601612 
H  1.67601    5.28092   2.38329  -0.136889    -0.200961   0.127523  
H  1.55959    5.28308   4.16567   0.0312327    0.0470212 -0.166571  
H  2.65391    4.15703   3.35755   0.28686      0.239052   0.0620158 
H -1.44505    2.14747   2.56541   0.177804    -0.0529871 -0.0448912 
H -1.47493    0.471654  0.836085  0.0709333   -0.0379817  0.0389422 
H  0.172903  -0.164201 -1.50805  -0.397793    -0.78563   -0.808093  
H  2.57735   -1.42686  -0.124451 -0.000400839  0.129216   0.567757  
H  1.10249   -4.10335  -0.637337 -0.0634462    0.0352127  0.149803  
H  1.21136   -5.70819  -2.51817  -0.117601    -0.0967656  0.0897388 
H  2.72611   -2.65445  -5.07547  -0.00826163  -0.0497609  0.0346577 
H  2.65882   -1.04996  -3.2066   -0.0201057    0.146798  -0.00297272
H  2.62528    1.28205  -0.055037  0.0532029   -0.0626612  0.032511  
H  2.69647    2.92989   1.70426   0.0170622    0.0697138 -0.0985735 
36
Energy=-232.925936557 Properties=species:S:1:pos:R:3:forces:R:3
C -0.844163 -5.28139   1.61267    -0.0826477  -0.0627202  -0.161249   
N -1.19666  -4.17721   0.754198   -0.202176    0.141084    0.004445   
C -2.51499  -4.15054   0.171676   -0.0780013   0.0753723   0.261531   
C -0.357774 -3.11602   0.598955    0.554786    0.231327   -0.0622345  
C  1.03498  -3.25328   0.788349   -0.257903    0.0880696   0.0477914  
C  1.88588  -2.18543   0.631714    0.805227    0.821255   -0.0809477  
C  1.42344  -0.918769  0.267012   -2.53147     2.09516    -0.790951   
C  1.96793   0.431442  0.00817267  2.62422    -1.44298     0.301804   
C  1.57594   1.64455  -0.436819   -0.674654   -1.52737    -0.0953805  
C  2.39365   2.80042  -0.675925    0.730461    0.684612    0.466501   
C  3.74591   2.75766  -1.06741    -0.433068   -0.162211    0.150363   
C  4.4849    3.91078  -1.20809    -0.211649    0.340126    0.259655   
C  3.88393   5.13941  -0.950151   -0.236243   -0.254435    0.132453   
N  4.65317   6.33883  -1.07203     0.425026    0.592319   -0.354425   
O  4.3647    7.11059  -1.96962    -0.122101   -0.227169    0.343107   
O  5.56813   6.50657  -0.291005   -0.108286   -0.153062   -0.073978   
C  2.55425   5.2204   -0.542464    0.324923    0.245737   -0.283957   
C  1.83147   4.06492  -0.403295   -0.0235119  -0.52086    -0.273546   
C  0.042699 -0.782029  0.072951   -1.01826    -1.28249     0.0692119  
C -0.819753 -1.84176   0.224949    0.0359022   0.0527472   0.0570905  
H -0.241917 -5.99861   1.06367     0.16199    -0.362378   -0.0713172  
H -1.7484   -5.78533   1.96056     0.0336229   0.0936073  -0.0634961  
H -0.273769 -4.9574    2.48705    -0.0865618   0.144205   -0.0986126  
H -2.65883  -4.91111  -0.608209    0.185994    0.0269133   0.194824   
H -3.24797  -4.30207   0.964194   -0.266691   -0.0957839  -0.03786    
H -2.68527  -3.16484  -0.26407    -0.156078   -0.471894   -0.0844452  
H  1.46323  -4.21279   1.04949    -0.11085     0.128968   -0.0252391  
H  2.94965  -2.33745   0.778401   -0.0226578   0.00633939  0.00202276 
H  3.01122   0.267318  0.215898    0.984728    0.938665    0.0290087  
H  0.535868  1.79365  -0.696762   -0.127446    0.168814    0.160438   
H  4.2136    1.80813  -1.26305    -0.0242618  -0.119959   -0.0342583  
H  5.52293   3.89633  -1.48657     0.126565   -0.121928   -0.0938454  
H  2.11718   6.18939  -0.345408    0.00194722 -0.0684457   0.0185958  
H  0.806196  4.11962  -0.082766   -0.147941   -0.0133172   0.0656048  
H -0.360238  0.173481 -0.222859   -0.0935485  -0.191975    0.120369   
H -1.87601  -1.67568   0.0911184   0.0206112   0.203656    0.000926913
36
Energy=-232.706120652 Properties=species:S:1:pos:R:3:forces:R:3
C  3.11358  -3.25828    4.53366  -0.0203821  0.0359513    0.0832359 
N  3.38998  -1.99671    3.89143  -0.164354  -0.285481     0.252266  
C  4.5937   -1.29258    4.25609   0.151259  -0.114687    -0.0816975 
C  2.61327  -1.54711    2.86744  -0.457933   0.00209991  -0.258242  
C  1.26849  -1.95821    2.73694   0.203467   0.161625    -0.217263  
C  0.48021  -1.5063     1.7058   -0.7689     0.317157    -0.770053  
C  0.959763 -0.612501   0.745358  2.59929    1.90089     -1.30435   
C  0.474516  0.0844635 -0.465143 -2.68837   -1.12955      0.203604  
C  0.867569  1.0199    -1.35609   1.5811     0.701688     1.44892   
C  0.238999  1.68949   -2.47845  -1.81651   -1.28743     -0.427771  
C  0.078333  3.05643   -2.77736   0.564823  -0.546897     0.487037  
C -0.663742  3.46735   -3.86181   0.0574861 -0.422249    -0.0979261 
C -1.2718    2.51209   -4.67112  -0.152488  -0.0344567    0.0538838 
N -2.06438   2.94296   -5.78081  -0.0474509 -0.204488    -0.266172  
O -2.99053   2.23556   -6.13625   0.193458   0.0502684    0.125069  
O -1.74602   3.98092   -6.32541  -0.0598474  0.176786     0.0613696 
C -1.15136   1.15168   -4.39614  -0.197177   0.136837    -0.274445  
C -0.412767  0.75685   -3.31195  -0.106969   0.286745    -0.197251  
C  2.2919   -0.198957   0.876518  0.895975  -0.463405     1.26437   
C  3.09129  -0.641907   1.90351   0.0935601 -0.00050726   0.0479669 
H  3.35237  -3.19541    5.59079   0.0212057  0.0290363    0.18668   
H  3.7244   -4.04662    4.08865   0.0691727 -0.160485    -0.0347271 
H  2.06264  -3.54367    4.43906   0.356957   0.0560744    0.0610703 
H  5.25593  -1.88912    4.89872  -0.360769   0.0545817   -0.282991  
H  5.12482  -1.01908    3.34427   0.346237  -0.0591332    0.222204  
H  4.32806  -0.374478   4.7824    0.0657948  0.120739     0.111117  
H  0.826031 -2.63186    3.4599   -0.0283743  0.17163     -0.209088  
H -0.549867 -1.8408     1.64856   0.0212826 -0.000290094 -0.00462958
H -0.526018 -0.306831  -0.531139 -0.979335   0.289556    -0.943596  
H  1.85487   1.45231   -1.25697   0.403931   0.0711547    0.42999   
H  0.544183  3.79676   -2.15004   0.0569087  0.0643498    0.156968  
H -0.813636  4.5061    -4.09376   0.0727172  0.152001     0.0288158 
H -1.63927   0.434185  -5.04109  -0.0108059  0.0620265    0.0155237 
H -0.3208   -0.291594  -3.09007   0.0360191 -0.0957901    0.0281012 
H  2.70319   0.501264   0.167019  0.0941415 -0.16395      0.140333  
H  4.11721  -0.314525   1.94201  -0.02512    0.127594    -0.0383234 
36
Energy=-232.926335654 Properties=species:S:1:pos:R:3:forces:R:3
C -2.65033   4.46866   -0.62279    -0.177377   -0.16935     0.0366084  
N -2.24477   3.26138   -1.29986    -0.0787413   0.169458   -0.262422   
C -2.85255   2.94375   -2.56763    -0.0550277   0.172084    0.0524048  
C -1.20573   2.51049   -0.841045    0.515401   -0.232856    0.530331   
C -0.83929   2.52803    0.522736   -0.0174752   0.160909   -0.392261   
C  0.207958  1.77105    0.99083     0.847825   -0.549969    0.343069   
C  0.95294   0.939844   0.150952   -1.11447    -1.33112    -1.67517    
C  1.98864  -0.0826596  0.34349     1.02119    -0.0538748   2.27025    
C  2.03301  -1.43212    0.326715   -1.91401    -0.539953   -1.29455    
C  3.03945  -2.43763    0.618447    1.64758     1.46292     0.923662   
C  3.17068  -3.79853    0.280156   -0.69488     0.813592   -0.133008   
C  4.25991  -4.534      0.690309    0.213418    0.369365    0.211932   
C  5.2439   -3.92053    1.46015    -0.0798965   0.0675117  -0.0198614  
N  6.36877  -4.68527    1.90164     0.284218   -0.407655   -0.0124452  
O  6.92024  -5.40766    1.09014    -0.247494    0.126798    0.105624   
O  6.69677  -4.58743    3.06704     0.0172338   0.202053   -0.0670553  
C  5.13941  -2.58163    1.83062     0.227761   -0.25129     0.211048   
C  4.04867  -1.86242    1.41842     0.426469   -0.489848   -0.000456842
C  0.587164  0.91664   -1.20126    -0.723655    0.303167   -0.10956    
C -0.458814  1.66759   -1.68288    -0.146356    0.353074   -0.0887295  
H -1.83993   4.84095   -0.00379204  0.0994633   0.0667414  -0.00266832 
H -3.50757   4.25977    0.0207313  -0.174091    0.11539     0.124981   
H -2.93215   5.25799   -1.3245      0.0707236  -0.188193   -0.094706   
H -2.26648   3.32154   -3.41686    -0.0738928  -0.0232493   0.017573   
H -2.95695   1.86203   -2.65295     0.00264078  0.00256502 -0.0795856  
H -3.84973   3.38495   -2.60575     0.0630535   0.00661546 -0.00378672 
H -1.38919   3.13261    1.2329      0.0588148  -0.0939539  -0.120657   
H  0.44969   1.8079     2.04745    -0.0314858  -0.0544956  -0.0511793  
H  2.82899   0.459107   0.74205     0.90714    -0.129323    0.100326   
H  1.16679  -1.97811   -0.0241491  -0.720125    0.368198   -0.256185   
H  2.40852  -4.2758    -0.311414   -0.147909   -0.0273713  -0.102799   
H  4.36712  -5.57807    0.45857    -0.0608634  -0.106494   -0.148343   
H  5.91814  -2.13483    2.43291    -0.0258147  -0.0527008   0.00522943 
H  3.9584   -0.829936   1.7061      0.0674975  -0.0186857   0.0547888  
H  1.12403   0.279716  -1.88607     0.0389314  -0.0221948  -0.0263187  
H -0.680569  1.63438   -2.73687    -0.0257904  -0.017856   -0.0460839  
36
Energy=-233.041736053 Properties=species:S:1:pos:R:3:forces:R:3
C  6.84485   -1.73105  -0.370785  0.062802    0.177883  -0.0216216 
N  6.04895   -0.529065 -0.417755 -0.297224    0.0679836  0.556976  
C  6.67895    0.717578 -0.773976  0.159519   -0.251318  -0.317825  
C  4.6975    -0.577701 -0.259145 -0.551704   -0.355985   0.23935   
C  4.08484   -1.62634   0.461607 -0.139979    0.213446  -0.258899  
C  2.7213    -1.6792    0.625381 -1.04802    -0.183397   0.148134  
C  1.87514   -0.698629  0.102122 -0.248478    3.04508   -0.864086  
C  0.437169  -0.362405  0.117088 -0.298522   -2.55069    1.19004   
C -0.359089   0.727466  0.155245  1.55513    -0.335284  -0.538276  
C -1.79236    0.745175  0.218469 -0.868491   -0.0756703  0.197729  
C -2.63193   -0.277149 -0.264919  0.410461    0.149463   0.230548  
C -3.99926   -0.205728 -0.120373 -0.06572     0.478053   0.0157629 
C -4.55972    0.902331  0.508362  0.344166   -0.0306573 -0.185314  
N -5.9818     0.97944   0.638239 -0.757182    0.24285    0.0108546 
O -6.64639    1.14173  -0.369974  0.367817   -0.2185     0.229966  
O -6.44373    0.901169  1.75886   0.10811     0.0552034 -0.0595154 
C -3.763      1.94224   0.982354 -0.463016   -0.215967   0.0633913 
C -2.40411    1.85981   0.828955  0.373058   -0.296556  -0.268716  
C  2.4816     0.345616 -0.60821   1.38846     0.163682   0.00683123
C  3.84414    0.411729 -0.778637  0.192639   -0.0162616 -0.165465  
H  7.74132   -1.55811   0.216514  0.221578    0.0303455  0.128446  
H  7.14465   -2.02091  -1.3801    0.0725607  -0.0604435 -0.133878  
H  6.30004   -2.56547   0.078422  0.18192     0.295926  -0.218774  
H  6.12083    1.595    -0.418983  0.161366   -0.462695   0.0520364 
H  7.68806    0.739987 -0.362283  0.00129858  0.0340272  0.0679995 
H  6.75492    0.766615 -1.86132   0.142504    0.290161  -0.24255   
H  4.68357   -2.40712   0.913449 -0.224087    0.135774  -0.00143459
H  2.29336   -2.49781   1.19369   0.00877786  0.0466209  0.0107459 
H -0.007949  -1.33465   0.24017  -1.23101    -0.290774   0.0886423 
H  0.0947143  1.70764   0.08531   0.063074    0.100737   0.222391  
H -2.20059   -1.13274  -0.755357  0.102674   -0.0623569 -0.0306189 
H -4.65665   -0.966471 -0.500342  0.0124982  -0.183966  -0.0696657 
H -4.22857    2.79174   1.46234   0.0534262  -0.0303698 -0.0230662 
H -1.7834     2.66201   1.18687   0.10404     0.1052     0.054458  
H  1.87084    1.13357  -1.01928   0.0823706  -0.0523175 -0.0743386 
H  4.25693    1.22148  -1.3575    0.0231817   0.0407756 -0.0402604 
36
Energy=-232.969456211 Properties=species:S:1:pos:R:3:forces:R:3
C -0.819836 -5.0092   -2.35768    0.0565204  0.195838   -0.0493795 
N -1.19266  -4.01162  -1.38494   -0.25453   -0.153174   -0.329666  
C -2.39576  -4.22367  -0.619755   0.12225   -0.00628011  0.135627  
C -0.37019  -2.96496  -1.0986     0.487508   0.50483    -0.140876  
C  0.569742 -2.49626  -2.0427    -0.132273  -0.245266    0.290023  
C  1.40127  -1.43947  -1.75877    0.724565   0.820415    0.255537  
C  1.35303  -0.76884  -0.534345  -2.1766     0.63634     1.53585   
C  1.96566   0.432227  0.0578304  1.7726     0.994078   -1.54918   
C  1.5524    1.60754   0.578566  -1.2925    -2.29728     0.269169  
C  2.28984   2.72876   1.11402    1.70253    0.891164   -0.432114  
C  2.62369   3.04043   2.44635   -0.442396  -0.543296   -0.575825  
C  3.42926   4.11561   2.74736   -0.16186    0.303521   -0.379504  
C  3.91455   4.91212   1.71426   -0.156756  -0.0039974  -0.0906898 
N  4.72954   6.04534   2.02544    0.48272    0.083444    0.011501  
O  5.56689   6.38768   1.20925   -0.317429  -0.0407469   0.0574974 
O  4.55999   6.58365   3.10097   -0.0333258 -0.0405143  -0.00218424
C  3.59037   4.64656   0.385635   0.268471   0.301056    0.203228  
C  2.78514   3.57547   0.100567  -0.0474139 -0.193041    0.315826  
C  0.417157 -1.22864   0.401351  -0.69541   -0.655396   -0.377936  
C -0.421577 -2.28363   0.130307  -0.0523325 -0.367774   -0.0283655 
H -1.15319  -5.99011  -2.03334   -0.0668135 -0.121827    0.122356  
H  0.266185 -5.03394  -2.46979   -0.0896582 -0.0422555   0.0507511 
H -1.26147  -4.80683  -3.3369    -0.0654689  0.0212625  -0.113256  
H -3.18079  -4.74169  -1.18787    0.408332   0.150359   -0.0133147 
H -2.14347  -4.80884   0.264682  -0.262179  -0.247262    0.262374  
H -2.78136  -3.25803  -0.289088  -0.109668  -0.0758156  -0.105398  
H  0.644252 -2.9557   -3.02025   -0.0420767  0.056713    0.147287  
H  2.1024   -1.10647  -2.51625   -0.0570416  0.0233624   0.0238701 
H  3.01192   0.299366 -0.157169   0.921306   0.635284    0.380733  
H  0.493893  1.76094   0.744671  -0.418337  -0.235205   -0.109038  
H  2.24571   2.4282    3.24693   -0.0285366 -0.161482    0.0548064 
H  3.67826   4.38026   3.75891    0.0290029 -0.0674744   0.158976  
H  3.9794    5.28643  -0.394134  -0.0123349 -0.00805701  0.0560936 
H  2.52566   3.36834  -0.92251   -0.0327412 -0.0801251  -0.117478  
H  0.333086 -0.734022  1.35589    0.0113752 -0.0207614   0.0340345 
H -1.10384  -2.61523   0.895633  -0.0394909 -0.01064     0.048666  
36
Energy=-232.968100561 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85       -1.16706   1.33225   -0.0725116   0.158277    0.203306  
N  6.04286    -0.137481  0.724889   0.211149    0.341372    0.158251  
C  6.70964     0.987949  0.119615   0.0719611  -0.143538   -0.00633462
C  4.69619    -0.284297  0.587531  -0.615886   -0.361094    0.206048  
C  3.96139    -1.12181   1.45535    0.0350982   0.0989639  -0.375923  
C  2.60188    -1.27237   1.32144   -1.04955    -0.192812   -0.0872155 
C  1.87711    -0.599978  0.334572   0.132615    2.56589    -1.21379   
C  0.461861   -0.419553 -0.0349909 -0.863676   -1.85012     1.43782   
C -0.396732    0.599919 -0.251317   1.99674    -0.336269   -0.23497   
C -1.79977     0.51025  -0.543428  -1.19017    -0.2333      0.0330704 
C -2.40412    -0.461713 -1.36424    0.484704    0.196523    0.426788  
C -3.77036    -0.507918 -1.52808   -0.242378    0.451799    0.17252   
C -4.56567     0.429584 -0.875559   0.549679    0.0533862  -0.0984456 
N -5.98229     0.389181 -1.06717   -0.993564    0.205064   -0.0761063 
O -6.45846     1.0171   -1.99642    0.377275   -0.261842    0.301857  
O -6.63362    -0.254491 -0.269215   0.171574    0.0391661  -0.116249  
C -4.00275     1.41766  -0.0707867 -0.494224   -0.21063    -0.211036  
C -2.64166     1.45409   0.0808505  0.501571   -0.247816   -0.254551  
C  2.6035      0.235897 -0.523612   1.06995     0.264459    0.303674  
C  3.96323     0.39683  -0.400341   0.246086   -0.160359   -0.0814804 
H  7.13608    -1.90633   0.590543   0.14384    -0.274033   -0.211203  
H  6.28079    -1.66908   2.11749    0.302194    0.0661601  -0.096901  
H  7.76237    -0.760428  1.77621   -0.157827    0.14689    -0.074334  
H  7.2325      0.714107 -0.807208  -0.0398485   0.0373118   0.0579143 
H  5.97317     1.76222  -0.095856   0.22829    -0.015349    0.0510391 
H  7.43557     1.39677   0.824153   0.101071   -0.0200422   0.00241957
H  4.45716    -1.65469   2.25691   -0.213772    0.068704   -0.130968  
H  2.07564    -1.91886   2.01523    0.00399833  0.0657997  -0.00739768
H  0.0705748  -1.41897   0.0462487 -1.11185    -0.390519   -0.202152  
H -0.00998129  1.61046  -0.279467   0.0903252   0.121473    0.265999  
H -1.79034    -1.18481  -1.87318    0.129936   -0.0541317  -0.0109928 
H -4.24742    -1.2297   -2.16583    0.0589278  -0.178969   -0.090742  
H -4.6469      2.13441   0.419279   0.0696404  -0.0121671  -0.0150018 
H -2.19982     2.21811   0.695647   0.0834242   0.0836136   0.103741  
H  2.08584     0.786754 -1.29267    0.0226449  -0.0193668  -0.0385812 
H  4.47768     1.03002  -1.10432   -0.0374403  -0.00249293 -0.0900781 
36
Energy=-233.02466844 Properties=species:S:1:pos:R:3:forces:R:3
C -3.74306    1.79579    -4.91834   1.8979      0.407358   0.0885377
N -4.23917    1.59478    -3.58722  -1.32975     1.35956   -0.713244 
C -5.59799    1.14698    -3.72206  -0.895152   -0.853513   0.466026 
C -3.47773    1.03634    -2.57457   0.829509   -0.938267   1.3936   
C -2.81232    1.84965    -1.63863  -0.886542    1.4396    -0.49705  
C -2.1017     1.37571    -0.575164  0.557504   -0.133256   0.572744 
C -1.93492   -6.0097e-05 -0.408361  0.598368   -0.0358017  0.931466 
C -1.07888   -0.605003    0.612749 -0.0343475  -0.2565    -0.0899572
C -0.145798  -0.0178981   1.37686   0.475606    0.632923  -0.314636 
C  0.788902  -0.587842    2.32981  -0.33502     0.0331764 -0.0959762
C  0.510185  -1.75215     3.05648  -0.477618   -0.177291  -0.562146 
C  1.40787   -2.20119     3.9832    0.717968    0.339995  -0.314184 
C  2.64098   -1.52724     4.1479   -0.703431   -1.16621    0.779632 
N  3.56462   -2.05085     5.11693  -0.145809    1.54153    0.273099 
O  3.37257   -3.1653      5.49912   0.0245937  -1.52711    0.388356 
O  4.40944   -1.29798     5.57747  -0.0697616  -0.158963  -0.470139 
C  2.91168   -0.358589    3.49406  -0.477952    0.475732  -0.358461 
C  1.97432    0.114526    2.60384  -0.385704   -0.651734   0.0948972
C -2.62107   -0.826062   -1.28785   0.282724   -1.35822    0.247924 
C -3.39324   -0.365432   -2.30121  -0.0107268   1.90409   -1.45763  
H -3.53981    0.798294   -5.34396   0.312679    0.28277   -0.417917 
H -2.80165    2.39738    -4.81119  -0.557309   -0.570391  -0.517132 
H -4.4429     2.32482    -5.58508   0.308645   -0.064778   0.617774 
H -5.90696    1.07186    -4.7873    0.14572    -0.20722    0.857845 
H -5.6558     0.191813   -3.20517  -0.528964   -0.485568  -0.285873 
H -6.3301     1.77793    -3.20019   0.277644    0.332747  -0.112496 
H -2.92844    2.95224    -1.64404  -0.00110576 -0.765485  -0.553637 
H -1.67377    2.09743     0.13069  -0.0978026  -0.470164  -0.307739 
H -1.13556   -1.68032     0.696335 -0.334403   -0.179864  -0.0318351
H  0.0850976  1.02165     1.20511  -0.243812    0.339548  -0.0575531
H -0.408504  -2.32979     2.85727   0.526139    0.543114   0.235583 
H  1.13534   -3.06568     4.53901   0.320213   -0.460831   0.461246 
H  3.78272    0.20903     3.7282    0.505036    0.087479  -0.0118837
H  2.17416    1.01153     2.08759   0.0922978   0.82287   -0.474843 
H -2.52375   -1.91503    -1.2108    0.0760326   0.375089   0.176118 
H -3.75533   -1.01491    -3.07136  -0.433375   -0.456415   0.0594808
36
Energy=-230.510591965 Properties=species:S:1:pos:R:3:forces:R:3
C  2.26042   -2.08255   -4.06411  -0.0695498 -0.0433904 -0.874804 
N  2.12946   -2.54511   -2.71181   0.789306  -0.232631  -0.592815 
C  3.45058   -2.64615   -2.15542   0.362076  -0.0495244  1.24377  
C  1.1212    -2.083     -1.88298  -1.2683     0.725856   1.63587  
C -0.0667185 -2.81766   -1.71164   0.99211   -1.4185    -0.398191 
C -1.07404   -2.46459   -0.8624   -1.65048    0.624196   0.903211 
C -0.996581  -1.26491   -0.153067 -0.311387   4.77991   -0.962179 
C -2.04078   -0.0471502  0.279508 -0.733928  -4.26615    1.63964  
C -2.30407    1.23217    0.584784  1.79213   -0.899524  -1.19127  
C -3.35003    1.80959    1.41229  -0.275334  -0.0980345  0.36492  
C -4.7253     1.69143    1.17565   0.488302  -0.819831  -0.503194 
C -5.61043    2.30723    2.01448   0.525228   0.177433   0.720808 
C -5.13224    2.9968     3.15366  -1.8015     0.162857  -1.43302  
N -6.10578    3.67045    3.9728   -0.630951  -1.81057   -0.145225 
O -5.68458    4.30813    4.88981   0.413127   1.22297    0.985746 
O -7.28611    3.40857    3.7971    0.370976   0.369847  -0.286728 
C -3.79587    3.17518    3.37458   0.493254  -0.0260226 -0.444918 
C -2.91313    2.59718    2.49047  -0.633891  -0.416493  -0.366402 
C  0.185055  -0.545356  -0.265162  0.885505   0.706621   0.346485 
C  1.22407   -0.927116  -1.04622   0.6941    -1.3416    -1.90096  
H  2.05199   -2.94715   -4.71718   0.265125   0.432167  -0.233283 
H  3.32746   -1.74639   -4.15399  -1.14249   -0.0924637 -0.838551 
H  1.58992   -1.25685   -4.35194   0.0880485 -0.267332   0.273149 
H  4.20021   -2.08387   -2.75353  -0.223321  -0.253372   0.794566 
H  3.38031   -2.28402   -1.1323    0.488872   0.260066   0.245416 
H  3.8074    -3.67951   -2.04918  -0.211317  -0.0558926 -0.411647 
H -0.204542  -3.81277   -2.18066   0.388667   0.84796   -0.0284339
H -1.93039   -3.14128   -0.757597  0.170468   0.485159  -0.120199 
H -2.65092   -0.778984   0.788089 -1.68661    0.359662   0.385329 
H -1.61604    1.9951     0.256119  0.312759   0.261815  -0.262576 
H -5.09864    1.07262    0.341969  0.35903    0.508695   0.443476 
H -6.64234    2.22357    1.7722   -0.62577    0.168168   0.306485 
H -3.45193    3.80989    4.15853   0.10287    0.120027   0.481209 
H -1.8792     2.72137    2.65364   0.948306   0.088408   0.0566585
H  0.302022   0.40791    0.262906 -0.166072  -0.396314  -0.186909 
H  2.03898   -0.266374  -1.25926   0.500629   0.185829   0.354562 
36
Energy=-230.295484482 Properties=species:S:1:pos:R:3:forces:R:3
C -6.83947   -0.48725    0.842355  -0.513128   -0.319526   0.795293 
N -6.1076    -0.863209  -0.333543  -1.27901     0.2708    -0.0313148
C -6.75918   -0.274367  -1.47153    0.157597    0.299052  -1.19202  
C -4.72319   -0.870811  -0.354586   2.13452     0.14173   -0.408884 
C -4.00419   -2.06379   -0.154381  -1.4357     -0.808332  -0.63478  
C -2.64596   -2.16522   -0.228498   1.9578     -0.184557   0.288761 
C -1.8742    -1.02162   -0.440515   1.34543     4.03318    2.48417  
C -0.436301  -0.411382   0.125838   0.34768    -4.05083   -2.43978  
C  0.375571   0.611641   0.431571  -1.75525     2.36816    0.244958 
C  1.81404    0.900496   0.556056  -0.141961   -2.7968    -0.92713  
C  2.48588    2.12802    0.499906  -1.4038      0.189842   0.318171 
C  3.8487     2.14859    0.407352   0.124251   -0.908942   0.40535  
C  4.5716     0.932812   0.4422     0.369334    1.59024   -0.224648 
N  6.00504    1.01062    0.367911  -0.409001   -1.24925   -0.940759 
O  6.49545    2.09665    0.438537   0.772772    1.2824     0.358152 
O  6.62438   -0.0128019  0.119606  -0.270055    0.155715   0.374531 
C  3.93823   -0.277704   0.438204  -0.608128   -0.29462   -0.0872588
C  2.56215   -0.285813   0.474596   0.867587    0.716547   0.274386 
C -2.55902    0.159546  -0.690421  -0.21741     1.09      -0.467772 
C -3.91033    0.255818  -0.696314  -2.09171    -1.02726    0.747171 
H -6.91332   -1.38487    1.47976   -0.213442    0.411144   0.0892651
H -7.84632   -0.167281   0.463494   0.817945   -0.415933   1.16799  
H -6.39454    0.327713   1.43571   -0.0257541  -0.0687704 -0.157611 
H -6.28488    0.673441  -1.807     -0.269021   -0.475205  -0.126698 
H -6.753     -1.03795   -2.24597    0.306697    0.199694  -0.584016 
H -7.82589   -0.0773844 -1.29903    0.428831    0.0194339  0.0284741
H -4.52037   -3.03816   -0.0387074 -0.00707204  0.92274    0.111977 
H -2.18918   -3.15584   -0.117864  -0.0326041   0.492434   0.172491 
H  0.0579572 -1.30464   -0.226751   1.48786    -0.550562   0.604707 
H -0.059514   1.58216    0.611154  -1.0656      0.417832   0.174739 
H  1.92609    3.07618    0.570437   0.27138    -0.617997  -0.229833 
H  4.3121     3.10214    0.326467   0.626494    0.269375   0.0350342
H  4.49027   -1.18248    0.327067   0.352857   -0.368151   0.162304 
H  2.06148   -1.21338    0.47905   -0.461543   -0.717195  -0.0374905
H -2.00729    1.09173   -0.857362  -0.114829   -0.442346   0.106732 
H -4.40574    1.20479   -0.704678  -0.0540177   0.42596   -0.454661 
36
Energy=-231.570651535 Properties=species:S:1:pos:R:3:forces:R:3
C -2.02954   1.5088     5.67009   0.363404  -1.20939     0.149926  
N -1.92523   2.15466    4.39293  -0.59283    1.2571      0.34474   
C -1.1613    3.36396    4.53703   0.733918   0.615707   -0.246653  
C -1.73987   1.44649    3.21768   0.348099  -0.909554   -1.96695   
C -2.83228   1.11071    2.39662  -0.799718   1.07219     1.01821   
C -2.72443   0.476889   1.19362   0.290907  -0.989826   -1.77943   
C -1.4746    0.0482608  0.74352   2.32438   -0.0540011  -1.33852   
C -0.755591 -0.623867  -0.46238  -3.67869   -0.716184   -0.600949  
C -0.988503 -0.294481  -1.74161  -0.250542   1.77404    -0.692264  
C -0.792202 -0.916741  -3.05716   0.231788  -1.57741     1.26077   
C -0.611606 -0.343621  -4.32217   0.182316   0.901386    1.00468   
C -0.58957  -1.14363   -5.42933   0.0205949 -0.886218    0.368254  
C -0.676625 -2.54799   -5.28063  -0.774247   1.38267    -1.39055   
N -0.694479 -3.35997   -6.4688    0.444178   1.57659    -0.744059  
O -0.112153 -4.39934   -6.39439   0.306466  -1.64674     0.139782  
O -1.13671  -2.88793   -7.50526  -0.15762   -0.0880941   0.640725  
C -0.91088  -3.12663   -4.06538  -0.131251   0.159581    0.473299  
C -0.987501 -2.30482   -2.96369   0.540295   0.186134   -0.903899  
C -0.374667  0.409549   1.50916   0.941096  -0.205962    0.439691  
C -0.463744  1.10727    2.667    -1.55754    0.248465    2.12466   
H -1.76463   2.27069    6.42296  -0.345077  -0.990232    0.0525161 
H -1.2853    0.668837   5.65476  -0.521772   0.286407    0.669085  
H -3.028     1.11024    5.91181   0.254023   0.0714111  -0.342675  
H -1.68541   4.25958    4.13827   0.176433  -0.529328    0.259046  
H -0.96499   3.43921    5.60411   0.0788814  1.00923    -0.206135  
H -0.161661  3.32594    4.08348  -0.136178  -0.00343741 -0.319087  
H -3.85964   1.45577    2.63046   0.83114   -0.284021    0.341912  
H -3.63464   0.31804    0.603278  0.468904  -0.0961341   0.165518  
H -0.470568 -1.65195   -0.294056  0.661655   0.170868    0.49871   
H -1.45061   0.656383  -1.95558  -0.138979   0.669494    0.477796  
H -0.447082  0.742396  -4.42629  -0.23431   -0.669249    0.131966  
H -0.490745 -0.66052   -6.37134   0.109425  -0.179932   -0.671922  
H -1.10964  -4.17069   -3.98693   0.109622  -0.5139     -0.00482538
H -1.16083  -2.73946   -2.01918  -0.239586  -0.313856    0.755018  
H  0.632011  0.0958821  1.21005  -0.390468   0.10232    -0.0400981 
H  0.372661  1.20851    3.32748   0.531283   0.37988    -0.0682895 
36
Energy=-232.632607689 Properties=species:S:1:pos:R:3:forces:R:3
C  1.70103   0.179969  -5.01297  -1.5326     0.400803    -0.667853 
N  1.71002  -0.769915  -3.93761   1.23623   -0.617434    -0.850503 
C  3.0608   -1.24769   -3.82476   0.477688  -0.6392       0.80848  
C  1.01581  -0.565873  -2.75714  -0.67768    0.293107     1.96679  
C -0.247975 -1.14986   -2.55208   0.239089  -1.108       -1.40578  
C -0.961619 -1.05278   -1.3937   -0.58446    0.0885022    0.536201 
C -0.478627 -0.270532  -0.343366 -1.01996    0.048213     0.534522 
C -1.25315   0.0265927  0.862639  0.0536507  0.297085     0.558376 
C -2.57108  -0.0912076  1.08254  -2.07581   -1.02846     -1.2891   
C -3.51763   0.0811484  2.19534   2.25896    1.36211      0.572281 
C -4.89693  -0.152275   2.26154   0.59762   -0.610196    -1.1308   
C -5.60047   0.262632   3.35661   0.731923  -4.60651e-05  0.806412 
C -4.91782   0.858305   4.44337  -1.3315    -0.00371517  -0.467662 
N -5.685     1.26729    5.58824   0.175152   1.324       -0.602986 
O -6.56129   0.531116   5.92752  -1.01452   -0.980142     0.617494 
O -5.48846   2.37448    6.06586   0.41904   -0.534579    -0.128646 
C -3.58442   1.14895    4.37927   0.455059   0.128122    -0.497236 
C -2.8968    0.776491   3.24639  -0.974384  -0.341026     0.585423 
C  0.78755   0.276267  -0.499542  0.285401   0.779208     1.21655  
C  1.53856   0.121284  -1.61637  -0.376828  -0.290445    -2.38899  
H  1.15015   1.07142   -4.66755   0.0226048 -0.131359    -0.56568  
H  1.16756  -0.332255  -5.85718   0.36542    0.83973      0.271997 
H  2.70196   0.495455  -5.34884  -0.361289  -0.190457     0.236776 
H  3.79184  -0.427505  -3.65534  -0.123988  -0.430274     0.131897 
H  3.06065  -1.9764    -3.0174    0.406466   0.087314     0.372396 
H  3.39101  -1.82064   -4.70176  -0.362584   0.379254    -0.125883 
H -0.69511  -1.83846   -3.29714   0.578595   0.741916     0.0987747
H -1.90926  -1.5989    -1.31649   0.407852   0.397758     0.0921938
H -0.689249  0.480338   1.66429   0.466663  -0.206271     0.104578 
H -3.21132  -0.363134   0.258156  0.26583   -0.542064    -0.84552  
H -5.41064  -0.703386   1.45549   0.34575    0.50609      0.388629 
H -6.65119   0.100127   3.34459  -0.541297   0.0155202    0.441712 
H -3.11221   1.71858    5.14626   0.183287   0.100587     0.486897 
H -1.86599   0.988643   3.18738   0.765512   0.213714    -0.0564695
H  1.21716   0.90546    0.288373 -0.306272  -0.259401    -0.104147 
H  2.4216    0.702676  -1.78451   0.545375  -0.0899592    0.298878 
36
Energy=-230.385921986 Properties=species:S:1:pos:R:3:forces:R:3
C -5.32008  -4.07833  -1.41553   -0.843013   1.59599     0.146468
N -4.11661  -3.99894  -0.638494  -0.835795  -2.0654      1.15987 
C -3.31979  -5.14228  -0.989372   1.16729   -0.319008   -0.218408
C -3.4548   -2.80793  -0.392336   1.26297    1.63435     0.237512
C -3.65266  -2.10701   0.811738  -0.67077   -1.51129     0.395224
C -2.98803  -0.966838  1.15646    1.06015    2.08992     0.364205
C -2.0992   -0.380652  0.25382    2.8995     0.997125   -2.56788 
C -1.14205   0.86752  -0.197804  -1.87382    1.03935     4.5818  
C  0.145115  1.11619   0.0860278  1.26823   -2.0456      1.05644 
C  1.03414   2.24769   0.395566  -2.07054    1.57429    -1.35356 
C  1.86656   2.39691   1.51188   -0.290129  -1.48766    -0.348539
C  2.42106   3.61565   1.78294   -0.126644   0.518311   -1.01107 
C  2.20768   4.69563   0.894113   0.516744  -0.799733    1.97048 
N  2.82315   5.94174   1.26607    0.662469   0.546244   -1.83603 
O  2.26086   6.64344   2.05118   -0.452641   0.34414     1.06235 
O  3.81491   6.26945   0.632314  -0.214607  -0.374214    0.405937
C  1.35478   4.59156  -0.168081  -0.0910127 -0.0867606  -0.067791
C  0.757352  3.37299  -0.398618   0.793837   0.0276305   0.658876
C -1.84783  -1.07679  -0.920395   0.108762  -0.654668   -1.04986 
C -2.44452  -2.25077  -1.23833   -2.35202   -1.39207     0.197069
H -5.07462  -3.72971  -2.43321   -0.602059   0.02371    -0.130635
H -6.0583   -3.39778  -0.914001   0.309416  -0.483409   -0.767184
H -5.74488  -5.09262  -1.48598    0.308981   0.518021    0.32008 
H -3.94746  -6.03073  -1.21855    0.511564   0.752095    0.129479
H -2.71445  -4.83214  -1.83804    0.235866  -0.677257   -0.728925
H -2.58345  -5.43432  -0.228477  -0.354783   0.197348    0.248362
H -4.29008  -2.51599   1.62147    0.167303   0.0869241  -0.912946
H -3.17177  -0.534148  2.14704    0.0964817  0.00446228 -0.483787
H -1.79635   1.72633  -0.168622  -0.138134   0.466667   -0.605484
H  0.808817  0.282577  0.253515  -0.264596  -1.1648      0.207442
H  2.10913   1.52948   2.14912   -0.350702   0.544102   -0.344964
H  3.01293   3.69104   2.66304    0.42526    0.39723     0.314894
H  1.09802   5.44788  -0.748169   0.0635968  0.368801   -0.380384
H  0.102606  3.27753  -1.21914   -0.623136  -0.130304   -0.627537
H -1.16432  -0.66319  -1.67073   -0.2076    -0.237015    0.272156
H -2.37641  -2.66701  -2.22228    0.503582  -0.297528   -0.293671
36
Energy=-231.324864885 Properties=species:S:1:pos:R:3:forces:R:3
C -5.96382    3.09409    0.0685997  1.07698   -0.174843   1.40888  
N -5.64228    2.05467   -0.866642  -1.12292    0.373754  -0.195823 
C -6.04703    2.5024    -2.17138   -0.161539   0.0360147 -1.05777  
C -4.46529    1.32757   -0.810891   1.81697   -0.993348  -0.144334 
C -4.42443    0.0656918 -0.189422  -1.86193   -0.152965  -0.366009 
C -3.32381   -0.73926   -0.153996   0.911547  -0.668925   0.216989 
C -2.11656   -0.289874  -0.691576   1.49253    1.15534    2.84911  
C -0.724101  -0.730014  -0.163665  -0.16897   -1.48799   -2.01612  
C  0.209268  -0.639906   0.795442  -0.88332    1.95934    1.79007  
C  1.51296   -1.2274     1.1466    -0.426228  -0.968973  -2.77453  
C  2.51731   -0.733952   1.98869   -1.3896     0.581913   0.215678 
C  3.7468    -1.32944    1.99468   -0.0783502 -1.15456   -0.337644 
C  3.97084   -2.48181    1.2049     0.600493   1.25595    0.344794 
N  5.27136   -3.09468    1.22827    0.820843   1.0842    -0.733088 
O  5.57917   -3.61587    2.25714    0.329695  -0.833779   1.10689  
O  6.02432   -2.94167    0.278397  -0.810995  -0.234911   0.191535 
C  3.02756   -2.94742    0.333139  -0.390548   0.231287  -0.200289 
C  1.81111   -2.30419    0.294971   0.722063  -0.0255362  0.8292   
C -2.14053    0.929551  -1.35416    1.3683     0.160303  -0.439929 
C -3.24813    1.70204   -1.46289   -2.22836    0.327173   1.08262  
H -5.51504    4.02428   -0.319714  -0.0610491  0.187263   0.640477 
H -5.50204    2.79068    1.04551   -0.470298   0.598521  -0.591735 
H -7.04431    3.25872    0.208719   0.372357  -0.3641    -0.175735 
H -5.20709    2.57181   -2.89632   -0.587933  -0.20759    0.271736 
H -6.8165     1.80468   -2.4938     0.0754619 -0.258809  -0.639408 
H -6.55886    3.47402   -2.15119    0.370416  -0.0765581  0.128374 
H -5.34052   -0.410275   0.21486    0.43683    0.817987  -0.172003 
H -3.41695   -1.73192    0.302264   0.280772   0.50676   -0.0392706
H -0.458661  -1.34488   -1.01101    0.742424  -0.85342   -0.235808 
H  0.0835249  0.097334   1.5727    -0.996046   0.51971    0.39967  
H  2.3103     0.104884   2.67487    0.135261  -0.396136  -0.594263 
H  4.4896    -0.895546   2.6196     0.61685   -0.126979   0.260143 
H  3.25673   -3.73058   -0.352324   0.0837066 -0.486463  -0.170638 
H  1.07218   -2.65795   -0.368285  -0.60857   -0.223217  -0.54447  
H -1.22183    1.3376    -1.7909    -0.155044  -0.286886   0.279737 
H -3.19578    2.71303   -1.81105    0.148203   0.18047   -0.587038 
36
Energy=-232.615453976 Properties=species:S:1:pos:R:3:forces:R:3
C -6.68556  -1.42186   -1.01547    -0.394821   0.803964   -0.077076 
N -5.91142  -1.50532    0.190001   -0.673458  -0.291849    0.560839 
C -6.31645  -2.67614    0.91958     0.108847  -0.651866    0.372737 
C -4.55687  -1.21915    0.209469    2.25256    0.207468    0.110003 
C -4.09105   0.0431698  0.621536   -1.60273    0.383073    0.741526 
C -2.77355   0.378185   0.73346     0.689645   0.353612   -0.0472417
C -1.78936  -0.535691   0.353204    0.603066   1.04414    -0.137547 
C -0.375611 -0.164945   0.235645    0.966174  -0.301368    0.166133 
C  0.217746  1.02453    0.0559958  -1.21643    1.78464    -0.908351 
C  1.56222   1.60097   -0.103215    0.686244  -2.60796     0.596316 
C  2.05076   2.30877   -1.20851    -1.28177    0.21702     0.143044 
C  3.39178   2.5439    -1.32112     0.398568  -0.141519    0.935436 
C  4.26424   2.13388   -0.285456    0.0717196 -0.0431528  -1.963    
N  5.67626   2.36019   -0.445925   -0.411225   0.594498   -1.60276  
O  6.22117   2.88514    0.477361    0.908152   0.209105    1.358    
O  6.19382   2.16765   -1.53574    -0.452178  -0.260445    0.466225 
C  3.82117   1.39244    0.773069   -0.435531  -0.0214915   0.185894 
C  2.4752    1.11329    0.846662    0.207413   0.674192   -0.537701 
C -2.2187   -1.80472   -0.00985774  1.32108   -0.710608   -0.332046 
C -3.52199  -2.17241   -0.0496227  -2.18804    1.09863    -0.410707 
H -6.52204  -0.418895  -1.44533    -0.287808  -0.378459    0.0236348
H -7.74892  -1.55934   -0.683789    0.761742   0.347514   -0.713499 
H -6.43953  -2.17515   -1.78113    -0.0117072 -0.0221722   0.138347 
H -5.88622  -2.73264    1.94308    -0.318543   0.262121   -0.68759  
H -7.40315  -2.63293    0.928336   -0.125551  -0.061015    0.646922 
H -6.0907   -3.61944    0.404164    0.286252  -0.146169   -0.0321038
H -4.78454   0.820142   1.0018      0.0583033 -0.737133   -0.58431  
H -2.51807   1.37026    1.12429     0.056349  -0.483634   -0.302566 
H  0.288899 -1.01631    0.246577    0.164226  -0.306119    0.147634 
H -0.399313  1.88552   -0.147441   -1.11545    0.134068    0.159106 
H  1.35728   2.71159   -1.96625     0.409008  -0.453467    0.42383  
H  3.72076   3.0494    -2.19679     0.582024   0.27429    -0.264712 
H  4.50793   0.975166   1.47304     0.322364  -0.00710875  0.406069 
H  2.11944   0.548064   1.66215    -0.391291  -0.576186    0.605829 
H -1.49271  -2.56302   -0.324789   -0.0437151  0.379249    0.164453 
H -3.8335   -3.08789   -0.50887     0.0965013 -0.565857    0.249228 
36
Energy=-231.826957344 Properties=species:S:1:pos:R:3:forces:R:3
C -5.38102  -3.39702   1.71923    -0.71411    0.00750162  0.0114428
N -3.98586  -3.73093   1.67647    -0.397167  -0.626246    0.442244 
C -3.87074  -5.09358   1.23425     0.775844  -0.425948   -0.195837 
C -3.04084  -2.83613   1.20388     1.72654    1.1088     -1.02085  
C -2.30222  -2.03031   2.09007    -0.348055  -1.30793     1.36576  
C -1.30877  -1.17723   1.70813     0.57307    0.727596   -0.193726 
C -1.02353  -1.00508   0.352631   -1.33497    2.43073     0.0183664
C -0.374032  0.264741 -0.1699      1.53111   -0.903585   -0.506143 
C -0.50602   1.59837  -0.226548   -1.47495   -0.682797    1.69695  
C  0.368768  2.69325  -0.648444    0.567102  -0.803898   -1.63431  
C  0.815258  3.81341   0.0637604  -0.702561  -1.11573     0.745494 
C  1.57336   4.75778  -0.56849     0.396964  -0.302247   -1.07257  
C  1.96012   4.5592   -1.91492    -0.788884   1.16026     0.997402 
N  2.74164   5.57376  -2.57       -0.564883   1.39532     0.758298 
O  3.9072    5.33635  -2.67027     1.31786   -0.385433   -0.537071 
O  2.22907   6.64869  -2.84285    -0.0780369 -0.86858     0.0272742
C  1.49064   3.50576  -2.6473     -0.314569  -0.149454    0.114641 
C  0.680917  2.59     -2.01429     0.521054   0.487284    0.719733 
C -1.70226  -1.82329  -0.539807    0.662061   0.538485   -1.31153  
C -2.63611  -2.73005  -0.164247   -1.57258   -0.474878    1.92863  
H -5.70568  -3.53199   2.7651     -0.344048  -0.0156727  -0.41     
H -5.87912  -4.13422   1.03506    -0.290804   0.833123    0.636698 
H -5.63576  -2.37263   1.40311     0.312572  -0.330401    0.0803046
H -4.33531  -5.26103   0.238275    0.352408  -0.105313    0.2308   
H -2.80879  -5.32823   1.24122     0.149824  -0.168472   -0.453473 
H -4.30826  -5.81437   1.93815    -0.25476    0.466251    0.0113726
H -2.40716  -2.13207   3.18909    -0.451539  -0.0866845  -0.823    
H -0.752478 -0.641239  2.48626    -0.285911  -0.00794137 -0.513839 
H  0.501489 -0.134598 -0.660315    0.941293   0.315213   -0.181286 
H -1.44156   2.03956   0.0793457  -0.459357  -0.0905148   0.708278 
H  0.593284  3.91769   1.13949    -0.0016918 -0.0653619  -0.736528 
H  1.85513   5.61031   0.00103301  0.410001   0.543438   -0.0231483
H  1.67869   3.44167  -3.69432     0.254568  -0.121167   -0.433841 
H  0.317774  1.76877  -2.56634    -0.388437  -0.707968   -0.412687 
H -1.52555  -1.72942  -1.6174      0.0731647  0.178468    0.368422 
H -3.2728   -3.20946  -0.878981    0.201894  -0.446246   -0.402277 
36
Energy=-232.686637543 Properties=species:S:1:pos:R:3:forces:R:3
C  1.67409    -2.20334   -4.65977   0.901689    0.2609     1.33239   
N  0.502205   -1.40246   -4.45078   0.131606    1.23568   -1.73112   
C -0.446027   -1.76015   -5.4699   -1.03732    -0.276162  -0.0642561 
C  0.00261204 -1.11004   -3.19301  -0.918066    0.296545   1.73371   
C  0.30726     0.109394  -2.56025   0.672545    0.561792  -1.43388   
C -0.200142    0.498924  -1.35552  -0.462646    0.408967   1.21427   
C -1.02011    -0.36958   -0.633201 -1.59392    -0.185004   0.681265  
C -1.73074    -0.209783   0.662447  1.60882     0.952322   0.556534  
C -1.86221     0.968698   1.28941   1.09099     0.98593    0.0171521 
C -2.15438     1.34667    2.66467  -1.1489     -0.771631  -0.166123  
C -1.97371     0.440456   3.71704   0.372637   -0.319591  -0.468378  
C -2.40847     0.765629   4.97065   0.0764046   1.01331    0.165689  
C -2.97065     2.04217    5.20792  -0.0856509  -1.24627    0.578061  
N -3.40384     2.36091    6.54111  -1.32285    -0.375424  -0.485703  
O -2.66453     2.04705    7.42421   0.965894   -0.193804   1.15778   
O -4.52823     2.80902    6.70717   0.557578    0.200666  -0.408784  
C -3.21026     2.92015    4.18897  -0.00996692 -0.182998  -0.637175  
C -2.81876     2.5579     2.91993   0.63938    -0.583694   0.197207  
C -1.37675    -1.55802   -1.2553   -0.453682   -0.98807    0.472116  
C -0.940647   -1.92044   -2.48566   2.07674     0.205523  -1.44147   
H  1.43759    -3.22299   -4.31073   0.561615   -0.138149  -0.0388984 
H  2.4851     -1.73431   -4.04176  -0.416207   -0.722228  -0.505133  
H  1.99982    -2.25998   -5.71091  -0.336234    0.312371   0.467584  
H -0.0803065  -1.50834   -6.48906  -0.0755712  -0.243652   0.740856  
H -0.616612   -2.82668   -5.34229  -0.194444   -0.640178  -0.76332   
H -1.44201    -1.31368   -5.34697   0.397752    0.333625   0.137464  
H  0.899248    0.894872  -3.07191  -0.128201   -0.928757   0.0874594 
H  0.0527959   1.49767   -0.980331 -0.125255   -0.517763  -0.00388927
H -1.9114     -1.0816     1.27385  -0.321741   -0.32987   -0.513774  
H -1.5195      1.86161    0.790689 -0.201328    0.161736  -0.709758  
H -1.4478     -0.514805   3.549    -0.504396    0.604216   0.023952  
H -2.28653     0.0304142  5.72903  -0.043517   -0.0439516  0.737175  
H -3.7565      3.81912    4.35985  -0.0773444   0.470261   0.150346  
H -2.99152     3.22939    2.126    -0.17718     0.511587  -0.79436   
H -2.01293    -2.28313   -0.734969  0.142046    0.417524  -0.0598215 
H -1.07671    -2.9143    -2.85953  -0.561275   -0.24576   -0.225163  
36
Energy=-233.766767723 Properties=species:S:1:pos:R:3:forces:R:3
C -4.48608   0.68023    -0.542077  -0.247873   -0.553515  -0.485459 
N -3.51683   1.30248     0.317942  -1.15574     0.237842  -0.635637 
C -3.9553    2.43739     1.07514    0.476029    0.22026    0.93558  
C -2.25263   0.844241    0.338235   1.46974    -0.248379   0.549538 
C -1.60087   0.324471   -0.794796  -0.567184    0.122544  -0.331801 
C -0.285601 -0.0692888  -0.779895   0.218077   -0.218481  -0.630076 
C  0.491393  0.00569334  0.386008  -0.747766    0.449741  -0.229178 
C  1.88205  -0.305703    0.397929   1.17082     0.0507805 -0.767272 
C  2.73938  -0.404458   -0.679688  -0.628451   -0.0297346  1.3893   
C  4.14355  -0.722493   -0.583085  -0.103992    0.219576   0.47665  
C  4.80605  -0.85504     0.654981  -1.19527    -0.158033   0.77544  
C  6.12956  -1.12294     0.745071   0.921086   -0.164943  -0.375428 
C  6.87552  -1.27371    -0.428099   0.377516   -0.20216   -0.311935 
N  8.28253  -1.54586    -0.370105  -0.320551   -0.601215   0.631418 
O  8.72799  -1.82153     0.749238   0.139012    0.376106  -1.21086  
O  8.8987   -1.55815    -1.42665    0.0436887   0.0592635  0.796926 
C  6.2538   -1.23535    -1.67188   -0.11586     0.674584  -0.0801205
C  4.92322  -0.886597   -1.73103   -0.167534   -0.241595  -0.331117 
C -0.192379  0.457784    1.54056    0.761276   -0.294177  -0.193133 
C -1.49787   0.85955     1.53342   -0.174967   -0.312679  -0.29535  
H -5.35511   0.377727    0.0750508  0.174431    0.255559  -0.418232 
H -4.03923  -0.238999   -0.960378  -0.322017    0.273379   0.280034 
H -4.82141   1.27546    -1.42794    0.167728   -0.0301319  0.793156 
H -4.54448   2.18491     1.96551    0.0610586  -0.355451   0.0919995
H -3.06942   2.99671     1.42968   -0.405105   -0.152511  -0.251776 
H -4.60389   3.09984     0.514379   0.0995166   0.0753606 -0.533442 
H -2.1991    0.27943    -1.706      0.471219   -0.0712623  0.0845315
H  0.175627 -0.449269   -1.71032   -0.395933    0.258613   0.649843 
H  2.30505  -0.389355    1.38961    0.00870995 -0.0958911  0.0222461
H  2.37539  -0.225513   -1.66991   -0.186545   -0.0544864 -0.311994 
H  4.24782  -0.819748    1.60445    0.224195    0.169622  -0.671808 
H  6.63813  -1.23234     1.68627    0.0253342   0.0520374  0.135498 
H  6.80158  -1.35379    -2.59909    0.121183   -0.109853   0.295115 
H  4.46801  -0.799528   -2.70672   -0.139082    0.0078123  0.0111055
H  0.349279  0.498015    2.47254    0.0920929  -0.0809512  0.114516 
H -1.97286   1.02412     2.4833    -0.148845    0.472368   0.0317169
36
Energy=-233.372554223 Properties=species:S:1:pos:R:3:forces:R:3
C  5.223     3.94503  -1.16837   -0.107479    0.700227     0.185492  
N  5.26738   2.50826  -1.15597    0.781006    1.32907     -0.451489  
C  6.44485   1.87345  -1.67011    0.730684   -0.45421      0.573414  
C  4.19206   1.82089  -0.731922  -0.948512   -1.42756      0.594687  
C  2.86912   2.2543   -0.933634   0.441851    0.565652    -0.294687  
C  1.77807   1.50713  -0.564088  -0.844063    0.000447094  0.136037  
C  1.91906   0.259695  0.0625731  1.26765     0.0956405   -0.207823  
C  0.87427  -0.657778  0.395589  -2.71454     0.558162    -0.322796  
C -0.467555 -0.348319  0.296799   2.36968    -0.500796    -0.296078  
C -1.55061  -1.26555   0.563827  -0.898326   -0.762198     0.286967  
C -2.29915  -1.9363   -0.425641   1.32916     0.741298    -1.01286   
C -3.32792  -2.76176  -0.122567  -0.881819   -0.47256      0.844416  
C -3.66896  -2.96115   1.21887    0.239315   -0.502647    -0.00540975
N -4.73721  -3.85988   1.55206   -0.226759    0.404302     0.989627  
O -4.67139  -4.36938   2.67609   -0.418369    0.169948    -1.36672   
O -5.66392  -3.95296   0.759191   0.600727   -0.372351     0.562766  
C -2.90987  -2.38921   2.23458   -0.404697    0.313731    -0.034474  
C -1.91925  -1.49663   1.89172    0.397081   -0.10772      0.0717464 
C  3.25207  -0.13508   0.331178  -0.609415   -0.154197    -0.0740033 
C  4.34355   0.597378 -0.0402223 -0.194975    0.503708     0.0994853 
H  6.25737   4.31627  -1.02755   -0.586053   -0.000301931 -0.251525  
H  4.62724   4.28413  -0.302508   0.221492   -0.0759438   -0.208269  
H  4.75016   4.42797  -2.05984    0.521781   -0.472649     0.263415  
H  7.30506   2.54733  -1.76773   -0.366177    0.17639      0.344555  
H  6.75163   1.06632  -0.978924  -0.0322758   0.183982    -0.452118  
H  6.31715   1.46991  -2.66752   -0.359089   -0.330053    -0.277172  
H  2.75752   3.21716  -1.43426   -0.2745     -0.328603     0.15941   
H  0.762869  1.89396  -0.7703     0.745795   -0.209698     0.0781131 
H  1.14104  -1.67364   0.652934   0.0907503   0.132466     0.192302  
H -0.76868   0.616616 -0.0543083 -0.0397303   0.376039    -0.0919268 
H -2.02129  -1.87051  -1.48998    0.00442214  0.284081     0.637775  
H -3.89713  -3.28137  -0.872543  -0.0542219  -0.0120268   -0.145827  
H -3.14383  -2.52813   3.28328   -0.12062    -0.213935    -0.228571  
H -1.37864  -1.01212   2.69156    0.10109     0.0791792   -0.0917428 
H  3.41478  -1.06894   0.845978  -0.0297943  -0.0741688    0.125488  
H  5.29871   0.301263  0.353435   0.268926   -0.14271     -0.332204  
36
Energy=-232.800408267 Properties=species:S:1:pos:R:3:forces:R:3
C  3.33758    3.95418    3.72692  -0.0478746  1.02891    -0.52047  
N  3.75735    2.68734    3.19088   0.476445   0.330439    1.54145  
C  5.1044     2.27425    3.45292   0.536716  -0.367649   -0.417512 
C  2.88688    1.95316    2.47544  -0.884562  -1.50006    -0.757281 
C  1.93406    2.51457    1.60615   0.471033   0.761383    0.581193 
C  1.10228    1.75247    0.8235   -0.409465   0.150624   -0.183165 
C  1.13971    0.350319   0.858835  1.92244    1.52109    -0.505427 
C  0.419125  -0.261068  -0.253507 -0.143826  -2.4461     -0.794374 
C  0.760824  -0.74154   -1.50187  -0.327738   1.01306     2.26659  
C -0.0910651 -1.55343   -2.33701  -0.727332  -0.141682    0.161016 
C -1.46349   -1.72932   -2.06356   0.173922   1.13244     0.99065  
C -2.25865   -2.52152   -2.81968  -0.297051  -0.784809   -1.08584  
C -1.70653   -3.19558   -3.91345   0.124532   0.551542   -0.544617 
N -2.52015   -4.01651   -4.7642   -0.368516  -1.06944     0.437503 
O -2.13787   -5.18846   -4.85214  -0.594341   1.2712     -0.444754 
O -3.54613   -3.54394   -5.2334    0.870658  -0.522706    0.254719 
C -0.37896   -2.99028   -4.27458   0.0311283 -0.585263    0.474666 
C  0.420002  -2.2392    -3.44205   0.324811   0.476062   -0.0277198
C  2.04749   -0.207242   1.79157  -0.916348  -0.502943   -1.17728  
C  2.88464    0.542547   2.56794  -0.493299   0.631761    0.188838 
H  2.23672    3.95395    3.85212   0.61678   -0.00069381  0.159988 
H  3.58543    4.71425    2.96502  -0.160668   0.318433    0.247097 
H  3.8396     4.30094    4.66461  -0.340547  -0.836107   -0.619858 
H  5.28529    1.20033    3.32026  -0.379972   0.208626   -0.256247 
H  5.7739     2.79801    2.74528   0.0431427 -0.0521601   0.296558 
H  5.42576    2.46765    4.46942  -0.101768   0.405713    0.260448 
H  1.91382    3.60462    1.56626  -0.222187  -0.325519   -0.196715 
H  0.389196   2.2547     0.143737  0.533082  -0.322062    0.423586 
H -0.519141  -0.586985   0.174041 -0.625109  -0.121226   -0.480295 
H  1.72455   -0.523492  -1.91266   0.423227   0.116548   -0.0133993
H -1.95977   -1.16164   -1.25995   0.52073   -0.346675   -0.347998 
H -3.3071    -2.65332   -2.62011  -0.12712    0.0221327   0.107917 
H  0.0777266 -3.49249   -5.119    -0.300379   0.0416177   0.0292911
H  1.46389   -2.13899   -3.70093   0.0527925  0.103798    0.0724416
H  2.08843   -1.28103    1.88588  -0.0573132 -0.165452   -0.0455558
H  3.41174    0.0411312  3.35897   0.403978   0.00516226 -0.0754516
36
Energy=-233.284023291 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75818   -1.3245    -0.728726   0.747641    0.127631   0.182637 
N  5.52766   -2.05196   -0.881554   0.931035   -0.118143  -0.0367238
C  5.57846   -3.31483   -1.55715   -0.435004   -0.319798  -0.602634 
C  4.38528   -1.49965   -0.436008  -1.7291      0.159231   0.560071 
C  4.13483   -0.115688  -0.461468   0.935882   -0.110272  -0.24992  
C  2.9354     0.429465  -0.074979  -0.0256981   0.457393  -0.208542 
C  1.88118   -0.369456   0.393012   1.41779     0.173456  -1.71099  
C  0.628204   0.309433   0.584009  -2.13582    -0.122451   0.042166 
C -0.234832   0.989751  -0.251669   1.47559    -0.888429   1.2485   
C -1.52369    1.50802    0.138856  -0.0500262  -0.22994    0.571563 
C -1.9623     1.50147    1.47932    1.3329     -0.245564   0.501793 
C -3.18494    1.95181    1.84528   -1.05273     0.334546  -0.183878 
C -4.05228    2.44186    0.863912  -0.302282    0.397381  -0.350249 
N -5.36013    2.92139    1.20566    0.372155    0.165159   0.923995 
O -5.73219    2.66265    2.35543   -0.206929    0.385799  -1.22311  
O -5.95585    3.59676    0.377953   0.00703857 -0.544386   0.668186 
C -3.6365     2.54715   -0.459357  -0.00971498 -0.591908  -0.163868 
C -2.41761    2.01142   -0.809874   0.296738    0.281932  -0.299019 
C  2.16681   -1.75305    0.487976  -1.05381     0.843106   0.398029 
C  3.35369   -2.30529    0.0979773  0.408863    0.528042   0.208087 
H  7.58866   -2.02992   -0.929319  -0.323951    0.595067  -0.0304023
H  6.84414   -1.00025    0.323467   0.0324126  -0.0729832 -0.226352 
H  6.87878   -0.392715  -1.33597   -0.15933    -0.851149   0.0210057
H  4.68567   -3.93846   -1.42431   -0.045198    0.535701   0.0674588
H  5.67428   -3.12605   -2.64273    0.131712   -0.223973   0.179625 
H  6.39052   -3.95055   -1.22491    0.449628    0.124527   0.110234 
H  4.9481     0.505713  -0.839175  -0.426874    0.0664883  0.199352 
H  2.79327    1.52421   -0.139362   0.0928537  -0.758695   0.018739 
H  0.282028   0.0674778  1.57949   -0.534735    0.177553   0.235004 
H  0.0325734  1.1567    -1.27425    0.239483    0.0197641 -0.358171 
H -1.28834    1.19601    2.29591   -0.297365    0.0424875 -0.647354 
H -3.52156    1.95597    2.86662   -0.0114714  -0.0600906  0.131574 
H -4.28154    2.92719   -1.2425    -0.0552023   0.0581207  0.321602 
H -2.13369    2.04394   -1.85155    0.131438   -0.049826  -0.0180933
H  1.40287   -2.40713    0.878057  -0.153294   -0.0407848  0.0886219
H  3.53641   -3.3305     0.36358    0.00536739 -0.24499   -0.368931 
36
Energy=-233.241249138 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81974  -0.546371 -0.909293   0.625683    0.296753   0.312936  
N  5.70948  -1.37995  -1.28234    1.52474     0.240896  -0.256139  
C  5.96113  -2.47413  -2.17295   -0.0607144  -0.998943   0.280654  
C  4.47909  -1.06273  -0.841787  -1.78627    -0.23167    0.398591  
C  4.04471   0.261312 -0.649575   0.747253    0.0486562 -0.210955  
C  2.76223   0.575145 -0.272816  -0.535293    0.600756   0.298387  
C  1.80141  -0.419278 -0.0348446  0.857013   -0.855662  -0.515298  
C  0.414018 -0.226042  0.252794  -1.27727     2.57552    0.411505  
C -0.136872  1.00998   0.526273   1.25       -1.95522   -0.410715  
C -1.52088   1.29126   0.827185  -1.39478    -0.447684   0.308945  
C -2.0685    1.10394   2.11338    1.71232    -0.114569   0.318764  
C -3.38294   1.28957   2.37681   -1.3627      0.477927  -0.317905  
C -4.23693   1.67992   1.34055    0.15971     0.7501    -0.0279048 
N -5.62923   1.92543   1.58775   -0.610824   -1.00069   -0.0555149 
O -6.38966   1.41841   0.755858   0.432505    0.994844   0.959067  
O -5.95032   2.4996    2.61893    0.0824493  -0.392175  -0.926065  
C -3.73223   1.95842   0.0745666 -0.236827   -0.643653  -0.00148756
C -2.40635   1.68731  -0.178633   0.486427    0.261659  -0.0732342 
C  2.26657  -1.75116  -0.155924  -0.488713    0.417083   0.0129445 
C  3.5378   -2.07283  -0.538351   0.271773    0.412603   0.285058  
H  7.74795  -1.11309  -1.12099   -0.393606    0.571163   0.0420151 
H  6.77675  -0.373871  0.180675   0.057073   -0.0348584 -0.232831  
H  6.86829   0.472743 -1.36816   -0.0308133  -0.803211  -0.107804  
H  7.00691  -2.80554  -2.18457   -0.112904    0.231819   0.438805  
H  5.35653  -3.34456  -1.85653    0.226181    0.318644  -0.357803  
H  5.75105  -2.24249  -3.21033   -0.419031    0.220021  -0.331817  
H  4.78618   1.03642  -0.848664  -0.464343   -0.022703   0.140239  
H  2.47652   1.6374   -0.159726   0.273824   -0.715713  -0.133526  
H -0.256366 -1.07005   0.165603   0.152188   -0.0703216  0.238294  
H  0.481062  1.88357   0.518919   0.391115    0.252624   0.042851  
H -1.42431   0.870435  2.97642   -0.127631   -0.0787691 -0.707189  
H -3.80432   1.15536   3.35705    0.00994529 -0.0647732  0.151174  
H -4.36557   2.26793  -0.748172  -0.09671     0.0311808  0.300414  
H -2.04171   1.84911  -1.18243    0.152678   -0.0296154  0.0171652 
H  1.57762  -2.55429   0.0536683 -0.0900412  -0.0578353  0.102874  
H  3.84272  -3.09853  -0.438682   0.0755907  -0.18418   -0.394494  
36
Energy=-232.772449068 Properties=species:S:1:pos:R:3:forces:R:3
C  3.05267  -5.23646  -1.76348    1.27732    -0.472128   -0.233925 
N  2.56536  -4.02069  -2.35868    0.455836   -1.43055    -0.0249978
C  2.57397  -3.89778  -3.78648   -0.955231   -0.335973   -0.621602 
C  2.13754  -3.03996  -1.54398   -0.986267    1.4195      0.538367 
C  2.73543  -2.7494   -0.3043     0.190337   -0.59484    -0.0877721
C  2.33858  -1.69719   0.483454   0.144198    0.00889923  0.664221 
C  1.28667  -0.849889  0.103656   1.39756     2.00493    -1.05584  
C  1.3224    0.54394   0.681905  -2.61886    -1.07228    -0.0592288
C  0.626175  1.65605   0.252377   0.890867   -1.40776     0.543938 
C  0.297717  2.79562   1.07449    0.474569    0.0325451   0.507479 
C  0.908315  3.01893   2.32612    1.01969    -1.08251    -0.402237 
C  0.575088  4.06273   3.12049   -0.799925    1.02475     0.307086 
C -0.41145   4.9567    2.69262    0.332849   -0.0568427  -0.285341 
N -0.763121  6.06858   3.52845   -0.361413    1.19492    -0.278407 
O -0.213362  7.14415   3.26715   -0.765931   -1.29739     0.677166 
O -1.64597   5.87907   4.35353    0.898368    0.386739   -0.397634 
C -0.983836  4.82833   1.43131   -0.347169   -0.192995    0.491676 
C -0.678252  3.71504   0.681131   0.251471   -0.0770466  -0.490724 
C  0.639925 -1.19425  -1.10798   -0.020981    0.781262    0.533011 
C  1.03303  -2.23367  -1.90224   -0.0143421  -0.363216    0.564212 
H  3.48038  -4.99808  -0.769594  -0.39762    -0.60801    -0.597484 
H  3.88075  -5.58094  -2.40788   -0.0530067  -0.120764    0.367407 
H  2.35258  -6.10607  -1.69166    0.00415428  0.923832   -0.0152373
H  2.86409  -4.81821  -4.30826   -0.192693   -0.0712675   0.518155 
H  1.55472  -3.6448   -4.13352    0.426214    0.0176269  -0.134139 
H  3.27723  -3.15943  -4.15284    0.106579    0.532581    0.188816 
H  3.56333  -3.39803  -0.0143841 -0.177844    0.548088    0.281366 
H  2.86397  -1.50805   1.43792   -0.258572   -0.0930569  -0.692639 
H  1.56474   0.474392  1.73347    0.414574    0.317759   -0.013562 
H  0.280212  1.71199  -0.758678  -0.193435   -0.140456   -0.35312  
H  1.74198   2.38679   2.67217   -0.584209    0.194447   -0.354879 
H  1.04261   4.24185   4.07222    0.103036   -0.0997843   0.12438  
H -1.7463    5.50668   1.06758    0.188471    0.0673686   0.205259 
H -1.17684   3.59567  -0.269615   0.0524924  -0.0910263  -0.0571505
H -0.200251 -0.597422 -1.42654   -0.107743    0.0858577   0.0282917
H  0.381485 -2.51783  -2.70829    0.206648    0.0667873  -0.384908 
36
Energy=-233.152664555 Properties=species:S:1:pos:R:3:forces:R:3
C  4.74536   3.748     2.81606   -0.338771   0.303278    1.04103  
N  4.08023   3.66886   1.54341    0.913717   0.619569   -0.0224433
C  4.25242   4.76412   0.635262  -0.248119   0.614084   -0.186848 
C  3.33192   2.58929   1.25503   -0.686187  -1.22638    -0.875411 
C  2.55297   1.91149   2.21029    0.559996   0.375471    0.500567 
C  1.73382   0.857608  1.88852   -0.688152  -0.539246    0.274956 
C  1.63833   0.374826  0.574567  -1.98469    1.27438    -1.41768  
C  0.394375 -0.290759  0.0131     2.62946   -1.90593     0.544406 
C  0.510243 -1.19875  -1.02041   -0.724298   0.856004    1.01976  
C -0.464294 -2.21403  -1.3394    -0.409885   0.377648    0.221325 
C -1.72414  -2.27215  -0.707981   0.0729549  1.29489     0.58828  
C -2.62656  -3.24433  -0.976488  -0.286831  -0.83702    -0.416306 
C -2.30514  -4.23264  -1.91214   -0.49514    0.0552949  -0.521162 
N -3.26415  -5.24904  -2.23986    0.905182  -0.581561    0.152791 
O -2.88171  -6.07692  -3.07394   -1.01142    0.55815     0.644665 
O -4.30594  -5.28227  -1.5998     0.362674  -0.141516   -0.687278 
C -1.1108   -4.17277  -2.62275    0.428664  -0.213682    0.458829 
C -0.1847   -3.21622  -2.27216    0.192955   0.142443   -0.380746 
C  2.4824    1.01215  -0.366867  -0.316543  -0.519886    0.0567148
C  3.29397   2.06649  -0.0578406  0.324936  -0.287815    0.456493 
H  4.97127   2.72532   3.17754    0.102516   0.583298   -0.223459 
H  4.02358   4.19781   3.52057    0.287147  -0.0300222   0.297024 
H  5.65625   4.39498   2.87286   -0.666473  -0.678834   -0.605493 
H  3.4802    4.83417  -0.140876  -0.185386  -0.336684    0.407084 
H  4.2057    5.70524   1.21441    0.138974  -0.307186   -0.235405 
H  5.17956   4.72633   0.0758397  0.586694  -0.00342108  0.0726097
H  2.61452   2.29504   3.22975   -0.209708  -0.365559   -0.202391 
H  1.12937   0.38065   2.68222    0.328759   0.383254   -0.5227   
H -0.442012 -0.399371  0.689873   0.0916701  0.331431   -0.0365193
H  1.377    -1.18608  -1.64781    0.359112  -0.0555948  -0.0698847
H -2.05239  -1.47548  -0.021026   0.41826   -0.445237   -0.352828 
H -3.5913   -3.28917  -0.50351   -0.0959986  0.0210972   0.106386 
H -0.834127 -4.91903  -3.35784   -0.321497   0.067375    0.09138  
H  0.763686 -3.21963  -2.78918    0.0690497  0.114494    0.0303806
H  2.47575   0.653806 -1.38428   -0.0216237  0.011497   -0.079216 
H  4.0159    2.37082  -0.793484  -0.0819906  0.491909   -0.128903 
36
Energy=-232.739294227 Properties=species:S:1:pos:R:3:forces:R:3
C  4.9525   -3.47738   -2.76554   -0.589798  -0.899972  -0.362197 
N  4.9153   -2.73618   -1.53373    1.50139   -0.249987  -0.512877 
C  5.95927  -2.98744   -0.584602   0.0324762 -0.095205   0.764516 
C  3.92124  -1.85604   -1.31971   -0.961122   1.47948    0.593596 
C  2.60034  -2.06068   -1.75797    0.636632  -0.719807  -0.442006 
C  1.57807  -1.19139   -1.46728   -0.403253   0.0699783 -0.281049 
C  1.79619  -0.0221147 -0.72304    0.506282  -2.25406    0.916939 
C  0.548467  0.569685  -0.232049  -0.551177   2.10122    1.7717   
C -0.104484  0.611885   0.983638   1.95103   -0.707804  -2.34429  
C -1.18652   1.49799    1.34164   -1.03357    0.754521  -0.572288 
C -2.42499   1.48089    0.666981   0.641973  -1.37073   -0.645232 
C -3.41786   2.356      0.949808  -0.599558   0.978064   0.712793 
C -3.21582   3.31706    1.94533   -0.275707  -0.364705   0.557361 
N -4.26378   4.2323     2.29778    0.35118    0.915896  -0.51217  
O -3.86911   5.31666    2.74024   -0.942609  -1.04748   -0.139637 
O -5.41839   3.92494    2.03605    0.761706   0.382914   0.422866 
C -2.04503   3.32254    2.69647    0.173008   0.381784  -0.486909 
C -1.02724   2.46941    2.33339    0.293055  -0.502235   0.241791 
C  3.14146   0.21587   -0.35083   -1.42511    0.556425   0.360328 
C  4.16328  -0.647126  -0.628099  -0.181786  -0.229236  -0.769101 
H  4.5661   -2.84397   -3.58837    0.376544  -0.314353   0.311706 
H  4.25679  -4.32652   -2.64476    0.1089    -0.122487  -0.391918 
H  5.93239  -3.93621   -3.04982   -0.585607   0.820498   0.518383 
H  6.02031  -2.25451    0.22947   -0.466808  -0.0594559 -0.238937 
H  5.77203  -3.97008   -0.112717   0.254852   0.127915  -0.101386 
H  6.95167  -2.97531   -1.0193     0.167318  -0.199384  -0.431417 
H  2.42593  -2.97686   -2.324     -0.24731    0.352298   0.128785 
H  0.556206 -1.42026   -1.82254    0.687421   0.103629   0.28746  
H  0.300499  1.32472   -0.965395  -0.896117   0.257385  -0.0600385
H  0.186226 -0.0537686  1.76942    0.400381  -0.284019   0.293928 
H -2.65893   0.696642  -0.0709649  0.49861    0.42624    0.310676 
H -4.36662   2.34267    0.443712  -0.0975856 -0.0282987 -0.117796 
H -1.85959   4.04964    3.47798   -0.305215  -0.0703155 -0.104043 
H -0.100475  2.52697    2.88525    0.0831403 -0.118865  -0.0507571
H  3.36975   1.1207     0.19023   -0.0474392  0.157205   0.0762868
H  5.16636  -0.302363  -0.455006   0.183873  -0.227057   0.294942 
36
Energy=-233.311990275 Properties=species:S:1:pos:R:3:forces:R:3
C  3.14585    -0.0769564 -5.40579   0.712481   0.0774958  0.0180489 
N  1.83882    -0.311314  -4.85532   0.547467   0.260397  -1.01823   
C  0.752533   -0.487782  -5.77343  -0.129902   0.146488  -0.795566  
C  1.66995    -0.31234   -3.52113  -0.726475  -0.31906    1.63846   
C  2.40145     0.514157  -2.64905   0.228452   0.12693   -0.669651  
C  2.16686     0.55955   -1.29698   0.26589    0.207912   0.945026  
C  1.18445    -0.240227  -0.693725 -0.700945  -0.455202  -1.29615   
C  0.721156   -0.226128   0.664233  1.73836    1.62147    2.23192   
C  1.4886      0.310418   1.67871  -1.0726    -0.896188  -1.86502   
C  1.13538     0.401267   3.07599  -0.866126  -0.362417   1.15094   
C  1.36141    -0.652912   3.98532   1.00959   -0.528089  -1.32276   
C  0.954795   -0.598847   5.27502  -0.657937   0.555842   1.003     
C  0.283463    0.540172   5.7305    0.471839   0.17751    0.248069  
N -0.122642    0.621257   7.1047   -0.82664    0.72649   -0.110945  
O -0.258946    1.76561    7.55105   0.18103   -1.44625    0.0207045 
O -0.407506   -0.424457   7.67165   0.406478   0.829153  -0.0221112 
C  0.109915    1.64009    4.8968   -0.404613  -0.233566  -0.00748715
C  0.46713     1.52365    3.57226   0.338388   0.180727  -0.289508  
C  0.504962   -1.12472   -1.56602   0.0217372  0.360185   0.447597  
C  0.725561   -1.17082   -2.91323   0.55256    0.0441916 -0.0745329 
H  3.35029    -0.86429   -6.15804   0.0144392  0.517164   0.147641  
H  3.88921    -0.18897   -4.59678  -0.250392  -0.105583  -0.372931  
H  3.33092     0.937793  -5.83886  -0.44259   -0.611199   0.0604562 
H -0.00201971  0.307546  -5.73189   0.238241   0.284441   0.190643  
H  1.16125    -0.48324   -6.80117  -0.228439  -0.147052   0.487328  
H  0.182255   -1.39484   -5.61224   0.152409  -0.462732   0.0154655 
H  3.1555      1.14769   -3.11836  -0.189064  -0.0162897  0.448747  
H  2.7618      1.24725   -0.66776  -0.406052  -0.403556  -0.483406  
H -0.285587   -0.539782   0.903924  0.182859  -0.308071  -0.162838  
H  2.45035     0.724815   1.45881   0.428654   0.014609  -0.251441  
H  1.95103    -1.53725    3.69442  -0.438043   0.528234  -0.195908  
H  1.13104    -1.39651    5.9744    0.0119638 -0.15657    0.0326575 
H -0.400675    2.5393     5.22011   0.122711  -0.215163   0.220894  
H  0.269855    2.36291    2.9215    0.037566  -0.0640353 -0.139556  
H -0.234044   -1.78912   -1.14647  -0.0187375 -0.0970486  0.0915316 
H  0.287213   -1.9846    -3.46149  -0.304557   0.168835  -0.321097  
36
Energy=-232.999169077 Properties=species:S:1:pos:R:3:forces:R:3
C  6.27047    2.56173   -1.03819    1.04365    0.539932  -0.114691  
N  4.91574    2.88838   -1.39354    0.885937   0.0476209  0.883127  
C  4.6215     4.19236   -1.9102     0.318915   0.195284  -0.947381  
C  3.96482    1.96527   -1.16507   -1.70277   -0.973101  -0.14298   
C  3.99572    1.07774   -0.0741696  0.704636   0.416588   0.00236333
C  2.98119    0.191549   0.191534   0.062877  -0.144671   0.431093  
C  1.84765    0.103263  -0.630625   1.24664    1.70491    1.07604   
C  0.7853    -0.720156  -0.111727  -2.4272    -0.634109   0.268956  
C -0.0701833 -0.632677   0.968327   2.01054    0.180444  -1.74001   
C -1.17342   -1.52047    1.2479    -0.283859  -0.908761  -0.412066  
C -1.03654   -2.92326    1.19581    1.55117    0.280515  -0.0998034 
C -2.07956   -3.76231    1.39501   -1.23652   -0.304647   0.145802  
C -3.34357   -3.22667    1.66122   -0.397188   0.22597    0.316562  
N -4.47895   -4.07755    1.87141    0.590022  -0.798307   0.234305  
O -4.32416   -5.2548     1.52867   -0.721262   1.05762    0.369908  
O -5.4573    -3.59994    2.42891    0.41149   -0.564618  -0.567399  
C -3.51424   -1.85372    1.80568    0.0292666  0.105103  -0.544013  
C -2.4511    -1.02592    1.52274    0.246001   0.393022   0.429444  
C  1.85887    0.945455  -1.76883   -0.893035  -1.09549    0.581796  
C  2.85936    1.83598   -2.03664    0.599343  -0.307927   0.232944  
H  6.72469    3.48003   -0.616294   0.107843  -0.593398   0.0598531 
H  6.81415    2.31895   -1.9683     0.111409   0.069243   0.136122  
H  6.44326    1.69      -0.358678  -0.526461   0.964416  -0.537551  
H  5.42014    4.92501   -1.73986    0.175903  -0.499904   0.061726  
H  4.48404    4.12255   -3.00544   -0.0923831  0.264216   0.210906  
H  3.74846    4.65165   -1.46208   -0.444857  -0.311552   0.097648  
H  4.86932    1.15535    0.57467   -0.480118  -0.286048   0.0536484 
H  3.05514   -0.464975   1.07828   -0.0624932  0.479607  -0.584087  
H  0.565496  -1.45687   -0.872187  -0.542985  -0.573108   0.0958845 
H  0.05588    0.149581   1.68752    0.135415   0.4904     0.13437   
H -0.048373  -3.39296    1.06444   -0.439135   0.554891  -0.0994063 
H -1.97929   -4.83256    1.36377    0.0565188 -0.125776  -0.0492257 
H -4.47848   -1.40722    2.0171     0.0616099 -0.317034   0.042062  
H -2.61407    0.0404412  1.57824    0.132824   0.067886  -0.0361501 
H  1.02811    0.889198  -2.45459   -0.15393   -0.0726798 -0.0704982 
H  2.86149    2.3059    -3.00316   -0.0778023  0.473473   0.0806942 
36
Energy=-233.460040841 Properties=species:S:1:pos:R:3:forces:R:3
C  5.14766   3.96745    0.304094  0.301426   -0.1019     -0.610631 
N  5.28441   2.70219   -0.390367  0.514596   -0.306352    0.347886 
C  6.59374   2.42108   -0.924594  0.0476123   0.594681   -1.05333  
C  4.40621   1.67311   -0.212642 -1.95554    -0.290738   -0.622892 
C  3.5237    1.67381    0.890898  0.625164   -0.330798   -0.954183 
C  2.39527   0.899046   0.901195 -0.0597075  -0.467598   -0.371205 
C  2.08027   0.01386   -0.121527 -0.210456   -0.887012   -1.60584  
C  0.835009 -0.781174  -0.224278  0.590987    0.569147    0.580296 
C -0.3263   -0.595856   0.471706  1.23952    -1.18607    -1.28443  
C -1.50154  -1.40782    0.385506 -0.696853   -0.690071   -0.149948 
C -1.67351  -2.49008   -0.521479  0.650044    0.485855    0.202735 
C -2.84268  -3.18286   -0.640354 -0.762558    1.41233     1.5491   
C -3.8906   -2.84526    0.255389  0.170851   -0.457274   -0.720299 
N -5.13402  -3.54005    0.137102 -0.397115    0.422707    1.2067   
O -5.34494  -4.35895   -0.725154  0.480679   -0.119251   -0.547597 
O -5.95713  -3.26038    0.999986 -0.211966   -0.0516462  -0.0782859
C -3.75505  -1.85929    1.24327   1.19099    -0.412408   -1.1394   
C -2.57616  -1.13943    1.25719   0.00517123  0.354876    0.322959 
C  3.02732  -0.0962346 -1.22289  -1.08376    -0.11458     1.72866  
C  4.0821    0.74707   -1.28626   1.47097     1.33517     0.888687 
H  5.13355   4.73419   -0.46865   0.572743    0.328748   -0.197511 
H  5.9912    4.13902    0.99853  -0.581014    0.00917944 -0.0951773
H  4.16669   4.09223    0.733039 -0.044164   -0.345758    0.600112 
H  6.67744   1.352     -1.11651   0.0387259   0.11965    -0.136881 
H  6.73646   2.99644   -1.90247   0.0633769  -0.642565    1.12102  
H  7.38908   2.69109   -0.212348 -0.206184    0.112875   -0.221023 
H  3.75444   2.25942    1.74499   0.0960646   0.420679    0.473228 
H  1.77446   0.936938   1.75761  -0.569739    0.0468538   0.605286 
H  0.924912 -1.592     -0.935567 -0.170763    0.0677736  -0.0251107
H -0.378341  0.173708   1.16941  -0.0369995   1.20945     0.9832   
H -0.849175 -2.79704   -1.14049   0.148459    0.158375   -0.171789 
H -2.99863  -3.87878   -1.40908  -0.191294   -0.876953   -0.563795 
H -4.51593  -1.66797    1.95075  -0.638329    0.0729591   0.327148 
H -2.48981  -0.327215   1.98813   0.0957861  -0.329008   -0.323847 
H  2.93797  -0.884863  -1.94803  -0.369336    0.108442   -0.237511 
H  4.73443   0.776494  -2.15608  -0.117393   -0.219765    0.173664 
36
Energy=-230.768391401 Properties=species:S:1:pos:R:3:forces:R:3
C -2.04427  -0.491621  -4.5728      0.632552  -0.993917   1.3269   
N -2.31719   0.196148  -3.32218    -1.0923     0.484238  -0.829717 
C -3.52243   0.987334  -3.33655     0.315151   1.32221   -0.0886001
C -1.72687  -0.095192  -2.127       2.115      0.0775589  0.61774  
C -1.10184  -1.34688   -1.92888    -0.896336   1.10989    0.449384 
C -0.185431 -1.53537   -0.929686    0.0334713  0.406255   0.704449 
C  0.135114 -0.549038  -0.00603417  3.55625    3.01037   -0.933724 
C  1.75553  -0.526558   0.472962   -3.00573    0.0305226  2.07157  
C  2.66284   0.430781   0.830271   -1.62104   -1.0534    -1.34081  
C  3.77074   0.516829   1.76389     0.947102  -2.00016    1.46317  
C  5.16511   0.561127   1.48593    -1.35313    0.23277   -0.746428 
C  6.12032   0.33205    2.43257    -1.6013    -0.132014   1.91758  
C  5.67704   0.129845   3.76565    -0.10359    0.915169  -0.569094 
N  6.64821  -0.0945421  4.79097     0.474217  -1.44631    0.811921 
O  7.3197    0.774458   5.29349    -0.328454   0.438799  -0.536672 
O  6.72869  -1.2701     5.12547    -0.0495811  0.228386  -0.0511315
C  4.32353   0.175572   4.12944     1.13044    0.26523   -1.36829  
C  3.40254   0.329856   3.11153    -0.438151  -0.0398385 -0.120278 
C -0.574986  0.718533  -0.111169    1.03642   -1.80901    0.419018 
C -1.39599   0.941336  -1.16191    -1.62764   -0.816775  -1.53658  
H -1.57406  -1.41584   -4.24122     0.679994  -0.061468  -0.578805 
H -1.37455   0.0518896 -5.26512    -0.591039  -0.076553   0.381954 
H -2.95132  -0.871354  -5.0143     -0.44115    0.509011  -0.562665 
H -3.98184   0.949133  -2.34951    -0.0281726  0.232642   0.0226025
H -3.26385   2.07079   -3.59522    -0.587502  -1.09127    0.196239 
H -4.2574    0.595993  -4.05727     0.361633   0.208307   0.127501 
H -1.37068  -2.16902   -2.54326    -0.0604212 -0.53858   -0.362038 
H  0.246087 -2.49629   -0.826173    0.607756  -0.688078  -0.0355159
H  1.75859  -1.49383    0.958585    0.912329  -0.20673    0.146117 
H  2.657     1.34246    0.329732   -0.716019   1.69242   -1.1502   
H  5.49849   0.797206   0.49092    -0.100994  -0.19264   -0.335505 
H  7.13338   0.226624   2.18326     1.02091    0.131009  -0.164595 
H  4.0118    0.0964304  5.13573    -0.0919469 -0.157182   0.717838 
H  2.34108   0.305174   3.38379     0.430508  -0.0004355 -0.281699 
H -0.509638  1.45191    0.672175    0.511589   0.205296  -0.0625295
H -1.84095   1.91805   -1.33805    -0.0308253 -0.195716   0.280894 
36
Energy=-230.88597997 Properties=species:S:1:pos:R:3:forces:R:3
C  6.00413   2.84387    0.40122   -0.353744  -1.48966     0.779099  
N  5.62784   1.89912   -0.637242   0.852614   0.548252   -1.05182   
C  6.54617   1.8182    -1.7458    -0.213533   1.00084    -0.719162  
C  4.68597   0.923525  -0.485912  -2.16809    0.0688916   0.475901  
C  4.30774   0.494393   0.80615    0.45262   -0.171604   -1.40193   
C  3.13077  -0.171072   1.01972   -0.13737   -0.470072   -0.635154  
C  2.27322  -0.533939  -0.0106546 -2.67088    3.04424    -0.522377  
C  0.699966 -0.571485   0.468664   1.41073   -1.93936    -1.83667   
C -0.514901 -0.0460336  0.128993   3.26017   -1.21031    -0.939511  
C -1.81394  -0.683515   0.127478  -1.5366    -1.15034     1.96347   
C -2.60268  -1.28232   -0.893702   1.73928    0.86074     0.214534  
C -3.85522  -1.77596   -0.673487  -0.171889   0.475525    2.54799   
C -4.33369  -1.75833    0.662634   0.24095    0.820044    0.161095  
N -5.64918  -2.22742    0.971904  -0.638027  -1.44529    -0.964377  
O -6.51642  -1.54443    1.46179    0.618859   0.509213    0.268004  
O -5.83684  -3.38684    0.62428   -0.03073    0.0712872   0.0922812 
C -3.56898  -1.27751    1.73523    0.103544   0.0110325  -1.70967   
C -2.34308  -0.716921   1.43345    0.028786  -0.061867    0.272992  
C  2.68732  -0.207351  -1.36855   -0.99816   -0.730342    1.95465   
C  3.79233   0.545256  -1.56924    2.19136    0.574974    0.732156  
H  6.00037   2.21997    1.29339   -0.266432   0.507404    0.739365  
H  5.30686   3.69341    0.525015   0.464127  -0.412919   -0.329792  
H  7.047     3.1101     0.343015   0.122321   0.585726   -0.611116  
H  6.22699   1.02067   -2.41575    0.0730208  0.160044   -0.0665167 
H  6.54753   2.81274   -2.31019    0.186033  -1.17779     0.535696  
H  7.56696   1.57742   -1.40996   -0.152116   0.215872   -0.0370103 
H  4.9623    0.659254   1.6247     0.291878   0.177366    0.554181  
H  2.90289  -0.472591   2.00838   -0.379732  -0.0359039   0.81498   
H  0.765861 -1.55009    0.926308  -1.02804   -0.324917    0.383027  
H -0.553726  0.907579  -0.284347   0.230343   1.56538    -1.02586   
H -2.20247  -1.36893   -1.88831    0.170116   0.227462   -0.199308  
H -4.47667  -2.08152   -1.46089   -0.557178  -0.530701   -0.695442  
H -3.90715  -1.33704    2.73431   -0.418375   0.00224728  0.633156  
H -1.76862  -0.284964   2.261     -0.129715  -0.208667   -0.452182  
H  2.16605  -0.61566   -2.21549   -0.477765   0.271716   -0.00964477
H  4.05778   0.912293  -2.55807   -0.10839   -0.338513    0.0849751 
36
Energy=-232.40166622 Properties=species:S:1:pos:R:3:forces:R:3
C  6.26677   1.64893     1.84532   0.270853   -0.425073   0.729923 
N  5.43566   0.596155    2.39613   0.240396    0.20628    0.124633 
C  5.88266   0.00585492  3.63328   0.336241   -1.06411   -0.105904 
C  4.1353    0.439334    2.01369  -0.979647   -0.833022  -1.74929  
C  3.46029   1.48395     1.34303   0.390386   -1.12489    0.653683 
C  2.32704   1.24658     0.612873 -0.995349   -0.685675  -0.135409 
C  1.7253   -0.00303176  0.541385 -0.50587    -3.64658    0.635343 
C  0.571002 -0.604275   -0.213376 -0.258825    2.84957   -0.531906 
C -0.31984   0.253354   -0.794967 -0.128684    0.183089  -0.571098 
C -1.45009   0.126331   -1.70722  -0.386284   -2.46773    0.108219 
C -2.43174   1.03768    -2.18607   1.54771     0.152009   0.870412 
C -3.56023   0.639579   -2.84109   0.585051   -2.47192   -0.067937 
C -3.69278  -0.745361   -3.12188   0.143427   -0.0923859  0.804081 
N -4.86492  -1.24407    -3.7724   -0.689969    0.85506   -1.40946  
O -5.71309  -1.90468    -3.22215   0.531959   -0.194085   0.555259 
O -4.9641   -0.876262   -4.93653   0.0272369  -0.101561   0.107941 
C -2.71488  -1.68693    -2.77036  -0.116136    1.61338    0.304303 
C -1.63619  -1.23119    -2.03762  -0.194032   -0.530039  -0.43531  
C  2.33099  -1.07952     1.31361  -0.347387    1.70301   -0.481235 
C  3.50904  -0.871443    1.9434    1.61217     1.2153     1.05974  
H  7.28737   1.27386     1.89955   0.29868     0.140618   0.438817 
H  6.16822   2.57804     2.43715   0.12407    -0.113114  -0.546913 
H  6.14959   1.76784     0.780432 -0.776482    0.353361  -0.197252 
H  5.0859    0.0911954   4.37128  -0.00416771 -0.232155   0.154539 
H  6.12775  -1.09797     3.46252  -0.137593    1.24357    0.399293 
H  6.76438   0.526279    4.03887  -0.277572   -0.287571  -0.328725 
H  3.81643   2.47933     1.43263   0.325545    0.55676   -0.0867359
H  1.86161   2.06922     0.136504 -0.347223    0.622654  -0.526584 
H  0.459432 -1.67436    -0.331383  0.401246    0.264669   0.342725 
H -0.206716  1.27617    -0.644036  0.806529    1.74695    0.74416  
H -2.28628   2.09391    -2.04421   0.0677477   0.213269   0.307104 
H -4.33893   1.30715    -3.05915  -0.674096    0.649077  -0.436823 
H -2.79085  -2.70305    -3.04929  -0.257996   -0.707131  -0.161447 
H -0.900219 -1.97377    -1.70846  -0.407945    0.446285  -0.249908 
H  1.81909  -2.01532     1.44767   0.0560346  -0.159781  -0.36839  
H  4.04952  -1.68562     2.42088  -0.280023    0.121917   0.0501547
36
Energy=-231.081993999 Properties=species:S:1:pos:R:3:forces:R:3
C  1.7894    4.16556   3.65828     1.18299    0.909535  -0.406456 
N  1.69068   4.30867   2.21673    -0.213964   0.043135   0.0227447
C  1.56933   5.64115   1.67924     0.528244   0.137639  -0.623972 
C  2.02167   3.28417   1.37849    -0.977549  -2.00889   -0.49109  
C  2.83486   2.22382   1.83785    -0.372218   1.04464   -1.00928  
C  2.86984   1.01967   1.18784    -0.120786  -0.0797711 -0.818679 
C  2.17926   0.78118   0.00675688 -4.27407   -1.64351    0.279248 
C  1.5982   -0.787436 -0.140604    1.81646    1.99989   -2.07153  
C  0.472242 -1.40055  -0.613569    1.99415    1.70223    1.40338  
C  0.267107 -2.69895  -1.2         0.877548  -2.08945   -0.590528 
C  0.626646 -3.92921  -0.583013   -0.104248   1.19913    0.152738 
C  0.6457   -5.11885  -1.25042    -0.901088   0.729258  -2.16584  
C  0.197164 -5.11438  -2.59699     0.392876   0.639233  -0.334162 
N  0.213818 -6.31369  -3.37659    -0.236019  -1.49627    0.98561  
O  0.77223  -6.42688  -4.44145    -0.0274515  0.848582  -0.0925124
O -0.344752 -7.2505   -2.81919    -0.0057477 -0.0247896 -0.105308 
C -0.268855 -3.95682  -3.23676     0.742917  -0.292175   1.66785  
C -0.185436 -2.77114  -2.53291    -0.27524    0.760457   0.239482 
C  1.42037   1.8895   -0.556941    1.12273   -1.76305    0.555616 
C  1.29702   3.04063   0.141216    1.00493    1.59707    1.41278  
H  2.24844   5.10235   3.96962     0.683631  -0.0202991  0.541529 
H  2.43404   3.31155   3.93819    -0.809304   0.598529   0.0659925
H  0.846004  4.21852   4.17698    -0.663547  -0.75653   -0.134991 
H  1.58473   6.35478   2.50219     0.0783981  0.0842887 -0.162208 
H  2.45448   5.84195   0.983657   -1.11762   -0.0505728  0.711207 
H  0.624105  5.78805   1.13357     0.305909  -0.0462782  0.0294753
H  3.45831   2.37111   2.68358     0.368125  -0.0193247  0.496181 
H  3.5018    0.264163  1.57529     0.283521  -0.761859   0.424312 
H  2.56615  -1.25973  -0.247584   -0.15482   -0.986675   0.0792437
H -0.449284 -0.93893  -0.474179   -1.41761    1.39599   -0.125507 
H  0.886027 -3.94109   0.460777    0.242732   0.230362   0.143758 
H  1.04872  -5.98748  -0.823078    0.159217  -0.956858   0.418811 
H -0.668261 -3.98037  -4.2145     -0.124177  -0.114743  -0.711362 
H -0.49166  -1.85478  -3.05052     0.151009  -0.283798   0.350308 
H  1.01623   1.8296   -1.55134    -0.421001  -0.355844   0.0532452
H  0.636155  3.83822  -0.190579    0.281082  -0.169294  -0.19008  
36
Energy=-230.669251858 Properties=species:S:1:pos:R:3:forces:R:3
C -0.039914   4.41256     3.47724   -0.129386   -0.786891  -1.4297   
N -0.0117684  2.97145     3.65464    0.364915    0.0404665  1.24882  
C -0.193479   2.55726     5.02374    0.232904   -1.2764     0.135558 
C -0.152815   2.05394     2.65459    1.22593    -0.370628  -1.59991  
C -0.710242   2.43491     1.41331    0.093407   -0.831091   1.20224  
C -0.517701   1.68375     0.285305   0.451863   -0.883788  -0.405613 
C  0.163701   0.473638    0.293682   5.31479    -1.0503    -0.341913 
C  1.32696    0.042071   -0.930283  -4.02559    -1.45722    1.06487  
C  2.0643    -1.10778    -0.969669  -0.326219    0.958916   0.604514 
C  2.49637   -2.05041    -1.991     -0.336341    1.07409   -2.37823  
C  3.76612   -2.64451    -2.23237   -0.675516    0.754453   1.24464  
C  4.08577   -3.26761    -3.40311   -2.31243     0.17598   -0.863409 
C  3.05754   -3.39175    -4.37357    0.114405   -0.482323   0.892381 
N  3.35025   -4.05413    -5.60651    0.112965    0.639542  -1.52184  
O  3.53016   -5.24385    -5.71028   -0.00315486 -0.0249318  0.756968 
O  3.39166   -3.29234    -6.56477   -0.0723701  -0.127375   0.164631 
C  1.75391   -2.92079    -4.16104    1.51866    -0.160271   0.789329 
C  1.51767   -2.22778    -2.98967   -0.34494     0.0888233 -0.141819 
C  0.654245  -0.00607183  1.5787    -1.04711     0.58806   -1.44918  
C  0.560871   0.786786    2.66976   -1.17878     1.44598    1.23384  
H  0.0799404  4.54482     2.40329    0.639723    0.354501  -0.139142 
H  0.752289   4.95995     4.02132   -0.598894   -0.553171  -0.0648371
H -1.03954    4.79011     3.61884   -0.383527    0.467607   0.87036  
H -1.13609    2.96423     5.38793   -0.219727   -0.0942309  0.209756 
H -0.227596   1.41521     5.07074    0.0148564   1.58086    0.109767 
H  0.604537   2.93494     5.68199   -0.0867706  -0.197229  -0.24697  
H -1.31932    3.30182     1.3573    -0.326255    0.562124  -0.0646182
H -0.964036   2.0161     -0.615037  -0.110188    0.38059   -0.853847 
H  0.921545   0.465278   -1.84022    0.380617    0.0752399 -0.213006 
H  2.46592   -1.47943    -0.0851895  0.268175   -0.317493   2.12324  
H  4.51583   -2.62095    -1.46147    0.16258     0.324856   0.189009 
H  5.06571   -3.57187    -3.61922    0.881193   -0.529017  -0.144312 
H  0.979211  -3.08399    -4.86052   -0.415578   -0.104792  -0.615869 
H  0.516402  -1.8053     -2.84683    0.513492   -0.155688   0.0628211
H  1.02534   -1.00936     1.68572    0.453433    0.0638649 -0.23     
H  1.02874    0.512979    3.61268   -0.151131   -0.173112  -0.19853  
36
Energy=-232.388082284 Properties=species:S:1:pos:R:3:forces:R:3
C  2.53418    2.27507    5.0776   -0.690955  -0.160393  -1.30876  
N  3.10286    1.1403     4.37319   1.29074    0.0855506  0.852579 
C  4.07079    0.410063   5.15345   0.861359  -0.692427  -0.736066 
C  2.56759    0.561797   3.25936  -0.165414   0.691612  -1.94595  
C  1.21994    0.80367    2.91012   1.39018   -0.423982   0.233705 
C  0.761707   0.578686   1.64003   0.127632  -0.755869  -1.34457  
C  1.55503    0.0338134  0.638785  3.59305   -1.44411   -1.45562  
C  1.46894   -0.24952   -0.850505 -3.55754    0.713153   1.11519  
C  0.204813  -0.415904  -1.34212   2.59568    1.45109   -0.0672339
C -0.191607  -0.465757  -2.72734  -0.0710712 -1.15718   -2.0837   
C -0.328072   0.561397  -3.70192   0.491105  -0.220104   1.5184   
C -0.755986   0.326523  -4.97579  -0.321197  -2.38018    0.283996 
C -0.984048  -1.02493   -5.34461   0.0728498 -0.825619   0.320619 
N -1.43771   -1.36255   -6.65901  -0.192341   1.75326   -0.619617 
O -1.78241   -2.46372   -7.01564   0.294439  -0.348087   0.72709  
O -1.49279   -0.382185  -7.39123  -0.0776157 -0.102626  -0.539611 
C -0.77045   -2.09673   -4.46595   0.115599   1.66724    0.373167 
C -0.416366  -1.78578   -3.16744  -0.108656  -0.327247   0.147991 
C  2.91881   -0.333865   0.995072 -1.68321    0.4545     0.512703 
C  3.40294   -0.0100714  2.21512  -0.133156   0.477244   2.20796  
H  2.07963    2.88112    4.29573   0.254255   0.594218  -0.167915 
H  3.27074    2.87297    5.64614  -0.413825  -0.708685  -0.31535  
H  1.66186    1.9714     5.63321  -0.0722891 -0.130227   1.11006  
H  3.53921   -0.231495   5.85531   0.109062  -0.337625   0.199559 
H  4.7109    -0.233526   4.45797  -0.756697   0.805859   1.12916  
H  4.7165     1.07943    5.74318  -0.15215   -0.152499  -0.424505 
H  0.538153   1.13399    3.65289  -0.38088    0.354277   0.392506 
H -0.259003   0.773121   1.43845  -0.828046   0.293281  -0.264395 
H  2.32192   -0.255857  -1.51671  -0.07136    0.0729954  0.524869 
H -0.59576   -0.43338   -0.678408 -1.15257   -0.0465814  1.1007   
H -0.0741315  1.57376   -3.44199  -0.0665182  0.175601   0.288882 
H -0.987739   1.10807   -5.63538  -0.0266956  0.677552  -0.779555 
H -0.873312  -3.1019    -4.77434  -0.201959  -0.63229   -0.37064  
H -0.307734  -2.61718   -2.46147   0.0394542  0.459885  -0.187787 
H  3.52222   -0.921353   0.326865  0.0888863  0.291453  -0.261757 
H  4.45087   -0.155576   2.46739  -0.200142  -0.173035  -0.166111 
36
Energy=-231.430853258 Properties=species:S:1:pos:R:3:forces:R:3
C -3.23763   3.3247    0.288281   0.11562   -0.16999    0.513587 
N -3.24384   1.89765   0.544354  -0.869686   0.257444  -0.26957  
C -4.52512   1.35294   0.919076   0.0208832 -0.519229   1.14398  
C -2.26935   1.05838   0.0885061  2.11307   -0.387675   0.471105 
C -1.38205   1.48328  -0.925792  -1.02251   -0.806987   0.692951 
C -0.184306  0.854176 -1.13404   -0.287197  -0.63404    0.332412 
C  0.206029 -0.275315 -0.426485   1.08763    1.53015    1.80616  
C  1.7348   -0.534652 -0.506917  -0.525175  -1.78237    0.333997 
C  2.92451  -0.11381   0.0173585 -1.66632    0.170825   0.60569  
C  4.25997  -0.688217  0.122302   0.183688  -1.79388   -2.0669   
C  5.43475  -0.35183   0.850457  -1.90674    0.626979  -0.0206203
C  6.64832  -0.927717  0.61244   -0.784923  -1.6358    -1.89609  
C  6.69422  -1.96955  -0.350338  -0.40921    0.790002  -0.263152 
N  7.94202  -2.58639  -0.678243   1.14456   -0.989106   1.0515   
O  8.68121  -2.17836  -1.54177   -0.578756   0.40499   -0.211872 
O  8.22786  -3.53261   0.0451196 -0.201413   0.137535  -0.246435 
C  5.55534  -2.42275  -1.03151    0.352662   1.13579    1.15146  
C  4.374    -1.74355  -0.805022   0.297998  -0.573687  -0.153707 
C -0.734967 -0.808686  0.549258   2.00708    0.290841  -1.6977   
C -1.86643  -0.124885  0.832017  -1.75557    1.58628   -0.757362 
H -3.01271   3.80089   1.24111   -0.478121   0.315011   0.443797 
H -4.2129    3.67784  -0.0956021  0.701859  -0.0845963 -0.055784 
H -2.38027   3.61983  -0.294542  -0.17443    0.0224222 -0.669115 
H -4.80676   0.588761  0.195559  -0.158493  -0.257562   0.120253 
H -4.45075   0.884217  1.95947   -0.360146   0.54738   -1.15395  
H -5.31405   2.12124   0.910591   0.441142  -0.269563   0.200612 
H -1.66108   2.28416  -1.56327   -0.116887   0.521415  -0.35738  
H  0.436927  1.21354  -1.91199    0.638469   0.361067  -0.452659 
H  1.68269  -1.44774  -1.08572    0.89217   -0.590668  -0.093337 
H  2.95357   0.781071  0.546581  -0.690485   1.74688    1.0585   
H  5.37781   0.379636  1.63699   -0.134425   0.341086   0.032708 
H  7.52833  -0.568871  1.05557    0.827978   0.176978   0.584395 
H  5.58927  -3.24712  -1.6913     0.205009  -0.516488  -0.530662 
H  3.4948   -2.05511  -1.38067    0.514012   0.200298   0.334816 
H -0.5761   -1.77365   0.995748   0.411013   0.053966   0.325768 
H -2.52562  -0.427606  1.64245    0.165651  -0.205715  -0.307393 
36
Energy=-231.176068447 Properties=species:S:1:pos:R:3:forces:R:3
C  4.10559   0.943944  -4.72925  -0.444867  -1.28648    1.05562 
N  2.66554   0.921101  -4.53655  -0.217552   0.87245   -0.953404
C  1.91315   1.36347   -5.68425  -1.25158    0.220884   0.344633
C  2.02269   0.261091  -3.5301    0.0972339  0.271212   2.14553 
C  2.67666  -0.776753  -2.82879  -1.16851    0.579727  -0.741391
C  2.24214  -1.18872   -1.59785  -0.796359   0.0420424  0.230314
C  1.10141  -0.678096  -0.992269  0.516179   3.59743    2.65368 
C  1.21008  -0.582155   0.675797 -2.40938   -1.18332   -1.8985  
C  0.862127  0.295367   1.66385   1.12092   -1.33699   -2.5165  
C  0.495509  0.117432   3.0474   -0.297707  -1.6629     1.77596 
C  1.36975  -0.322534   4.07968  -0.0540899  0.383021  -1.11325 
C  0.9291   -0.729736   5.30486  -2.27022    0.435323  -0.394792
C -0.461537 -0.615651   5.56482  -0.712076   0.539017  -0.278278
N -1.00781  -1.01647    6.82515   1.4623    -0.990328   0.580896
O -2.15477  -0.862179   7.17046  -0.15456    0.463123  -0.708644
O -0.178978 -1.59144    7.51995  -0.151334  -0.0813661  0.531728
C -1.36705  -0.0938479  4.62984   1.81787   -0.0923742 -0.186647
C -0.869893  0.223474   3.38071  -0.0827737  0.354987  -0.65152 
C  0.337905  0.313293  -1.73809   0.888087  -1.52401    1.27615 
C  0.826583  0.798894  -2.90133   1.18907   -0.410521  -1.97169 
H  4.44821   0.131802  -4.09029   0.653294   0.394286   0.396547
H  4.59788   1.89157   -4.44133  -0.479053  -0.388677  -0.388195
H  4.37271   0.56449   -5.70214   0.0649504  0.557921  -0.728754
H  2.18859   0.74711   -6.53924  -0.160582  -0.106058  -0.262577
H  0.796007  1.2434    -5.47161   1.49732    0.218975  -0.45211 
H  2.13327   2.40978   -5.948    -0.139081  -0.203283   0.198846
H  3.50083  -1.27247   -3.27673   0.541174  -0.316342  -0.177707
H  2.76871  -1.9742    -1.12243   0.55203   -0.447039   0.571904
H  1.17075  -1.64948    0.851089  0.233986  -0.141085   0.992458
H  0.93457   1.3164     1.47952  -0.261585   1.80555   -0.916795
H  2.4313   -0.328518   3.90647   0.155125  -0.150585  -0.293274
H  1.56845  -1.18438    6.00062   0.579247  -0.231816   0.837032
H -2.38716   0.0539492  4.86134  -0.685923  -0.0668292  0.279588
H -1.58484   0.574242   2.62756   0.422157  -0.148666   0.17374 
H -0.641914  0.611989  -1.41178   0.101223   0.31152    0.441022
H  0.346933  1.62771   -3.41706  -0.154919  -0.278801   0.148374
36
Energy=-232.811706954 Properties=species:S:1:pos:R:3:forces:R:3
C -0.293741   0.159315 -5.36377   -0.260124   0.545114   -0.0229213
N -1.02165    0.801981 -4.28721   -0.460404  -0.370565   -0.150485 
C -2.27485    1.41703  -4.64793   -0.21399    0.0718048  -1.13328  
C -0.787211   0.516386 -2.97371    1.59908    0.476078    1.37462  
C -0.0652174 -0.644442 -2.61617   -0.764616   1.01497    -0.0232722
C  0.51935   -0.768763 -1.38469   -0.199278   0.440325    0.47924  
C  0.383829   0.187601 -0.386822   0.0377889  1.23369     0.440558 
C  1.10244    0.129583  0.908129   0.420731  -0.343445    0.206365 
C  2.25145   -0.532923  1.23715   -1.5636    -0.0055104  -0.553594 
C  3.03803   -0.717913  2.44312   -0.447502   1.36639     2.04874  
C  3.2123    -1.89604   3.22102   -0.364903   0.251519   -1.42819  
C  3.71472   -1.8829    4.48927    0.281724   2.35574    -0.192939 
C  4.15781   -0.634369  4.99849   -0.320554  -0.752881    0.0946587
N  4.66293   -0.58518   6.33462    0.790596   1.08937    -0.0501953
O  4.5282    -1.4957    7.11653   -0.391772  -0.53541    -0.238445 
O  5.27435    0.439585  6.61089   -0.0796547 -0.0412248   0.16284  
C  4.11132    0.549593  4.24849   -0.314125  -1.57452    -0.380822 
C  3.51663    0.483609  3.00344    0.0478461  0.342586   -0.0552142
C -0.448985   1.34567  -0.68233    0.952893  -1.88597     0.726472 
C -0.93354    1.52095  -1.93222   -0.645413  -0.782193   -2.03197  
H  0.152604   0.963241 -5.94662   -0.283743   0.266258   -0.554493 
H -0.965654  -0.447124 -5.99939    0.543134   0.00774626  0.312192 
H  0.587998  -0.350065 -5.01033   -0.167838  -0.625104    0.253749 
H -2.24697    2.47405  -4.3858    -0.118411   0.173751   -0.214202 
H -2.43107    1.30769  -5.77545    0.0870201  0.225784    1.53035  
H -3.12179    0.965939 -4.10758    0.183923  -0.00796633 -0.256781 
H -0.0013696 -1.45247  -3.30076    0.106957  -0.449782   -0.450999 
H  1.04311   -1.66347  -1.17145    0.514571  -0.633143    0.216194 
H  0.572251   0.710827  1.65143    0.252284   0.0430187   0.313218 
H  2.72747   -1.10688   0.512086   0.361476  -1.01148    -1.82536  
H  2.95244   -2.85093   2.79961   -0.334757  -0.111153   -0.17952  
H  3.70276   -2.73606   5.09881    0.22878   -0.826119    0.591857 
H  4.51117    1.45764   4.6113     0.215907   0.549652    0.453181 
H  3.42331    1.41852   2.43893   -0.0514753 -0.494516    0.142522 
H -0.741754   2.02559   0.0972429  0.385882   0.222661    0.126862 
H -1.45018    2.43431  -2.2183    -0.0284273 -0.225472    0.26907  
36
Energy=-232.971447773 Properties=species:S:1:pos:R:3:forces:R:3
C -6.20138   2.53753  -0.895419    1.19044    0.931276    0.72007  
N -5.48123   1.59881  -1.71578    -2.93395    0.698279   -1.16838  
C -5.91868   1.43087  -3.10452     0.1203    -0.865883    0.704689 
C -4.30499   1.03666  -1.32391     1.48773   -1.17606     1.11273  
C -3.0928    1.72937  -1.39896    -0.0718162  0.505532   -1.24708  
C -1.90201   1.1579   -1.04034     0.0821052 -0.586858    0.0759741
C -1.86367  -0.126212 -0.463703    0.306089  -0.00438609 -0.331251 
C -0.655356 -0.775401 -0.00470919  0.735249   0.841212    0.309902 
C  0.471827 -0.124595  0.379211   -0.69544   -0.165603   -0.107343 
C  1.64282  -0.690348  0.991442   -0.266946   0.872448   -0.706648 
C  1.68232  -2.00984   1.33925    -0.064928  -1.62469     0.478374 
C  2.76811  -2.5641    1.98437    -0.208354  -0.525527    0.299453 
C  3.80016  -1.71131   2.3229      0.652543   0.479967    0.0332066
N  4.91803  -2.21957   3.07458     0.543909   0.600617   -0.0570904
O  5.00792  -3.42209   3.19688    -0.041432  -0.178382    0.127637 
O  5.73788  -1.42051   3.52099    -0.680246  -0.426912   -0.30831  
C  3.81734  -0.36315   1.9017     -0.114501  -1.00881     0.420998 
C  2.74933   0.142604  1.22096    -0.0309158 -0.180084   -0.0529815
C -3.04546  -0.843922 -0.362075   -1.72555    0.166929    0.0894225
C -4.26601  -0.268096 -0.784953    1.13692    0.495415    0.595021 
H -6.25229   2.19702   0.155885   -0.402865  -0.271963   -0.446365 
H -7.19605   2.85179  -1.27189     0.818813  -0.542827    0.131006 
H -5.52756   3.41268  -0.820018   -0.56567    0.581351    0.0404522
H -6.05954   0.354464 -3.14469    -0.170636  -0.427994   -0.844033 
H -6.88554   1.89414  -3.36659     0.715134   0.0825586   0.465325 
H -5.12985   1.7083   -3.80587    -0.114082   0.222529   -0.107109 
H -3.06246   2.6775   -1.96495    -0.146338  -0.389021    0.621218 
H -0.994971  1.66014  -1.31484     0.310268   0.131432    0.288157 
H -0.71931  -1.84289   0.100244   -0.0144256 -0.179756   -0.0199967
H  0.539848  0.945084  0.338437   -0.323814   0.371569   -0.302549 
H  0.828116 -2.64473   1.14846     0.0782356  0.0349741  -0.0510283
H  2.78374  -3.62697   2.28104     0.0799913  0.770792   -0.191001 
H  4.66976   0.208795  2.16877     0.510594   0.451738    0.0667309
H  2.75446   1.14922   0.834249   -0.0252398  0.0620858   0.140122 
H -3.0684   -1.82794   0.141745    0.0618971  0.65078    -0.481638 
H -5.19687  -0.734838 -0.538638   -0.233065  -0.396735   -0.297676 
36
Energy=-232.350925539 Properties=species:S:1:pos:R:3:forces:R:3
C -6.91439  -1.03181   -0.167246   -1.31124     0.710387    1.16062    
N -6.05944   0.115475   0.0200076  -2.23607     0.151791   -0.67807    
C -6.61369   1.40806    0.434071    1.09767    -0.498705   -0.458481   
C -4.71037  -0.0649558 -0.00385209  2.41671    -0.247934   -0.707577   
C -4.01257  -0.574124   1.09555    -0.624729    0.788386    0.806894   
C -2.65222  -0.724428   1.09092     1.02154     0.213693   -0.591678   
C -1.90415  -0.479777  -0.0767547  -0.514195    1.24195    -0.716134   
C -0.466123 -0.544436  -0.302099    1.28678     0.0580261   1.40298    
C  0.449338  0.457093  -0.283257   -0.734774   -0.119429    1.32945    
C  1.87144   0.354804   0.0241316  -1.19103    -1.7691     -1.66039    
C  2.65667   1.43816    0.294943    0.289725    1.3455      0.198233   
C  4.03375   1.36109    0.297793    0.320583    0.392637    0.114245   
C  4.59564   0.147573  -0.0466625   0.248113   -0.612852    0.000239901
N  6.02799   0.0377472 -0.143148    0.250647   -0.784759   -0.30918    
O  6.69465   0.804326   0.51793     0.00863439  0.211362   -0.0342583  
O  6.50058  -0.843468  -0.857327   -0.533474    0.591025    0.46317    
C  3.80515  -1.00527   -0.249902    0.613138    0.874007    0.11903    
C  2.44599  -0.906966  -0.196493    0.452328    0.00730157  0.332289   
C -2.55923   0.0172022 -1.19297    -1.89468     0.0367345  -0.736386   
C -3.95832   0.221858  -1.16426     0.729037   -0.991549    0.553429   
H -6.78607  -1.79944    0.618928    0.430723   -0.0897496  -0.459023   
H -6.9533   -1.4851    -1.17862     0.336951    0.363949    0.519494   
H -7.8986   -0.598075   0.0950523  -0.0443843  -0.517917   -0.58462    
H -5.77406   2.0618     0.215526   -0.0697686   0.59154     0.209589   
H -7.47984   1.79316   -0.131263    0.252539   -0.660903    0.190093   
H -6.7933    1.41492    1.51055    -0.31369     0.125991    0.0746366  
H -4.53853  -0.649376   2.06401     0.206978   -0.269403   -0.68648    
H -2.15986  -0.918598   2.02377     0.30502    -0.396584    0.098411   
H -0.139586 -1.56808   -0.315066    0.401954   -0.341673    0.0506476  
H  0.15061   1.48483   -0.212409   -0.684477    0.309675   -0.099311   
H  2.20295   2.40326    0.473482   -0.115708    0.00164472  0.00156525 
H  4.66198   2.2463     0.496997   -0.395454   -0.682309   -0.13803    
H  4.32225  -1.9054    -0.467751    0.224067   -0.644186   -0.129902   
H  1.81524  -1.77674   -0.288654    0.182025    0.0461826  -0.194775   
H -2.02036   0.162089  -2.14758    -0.334404    0.0451938   0.768917   
H -4.49304   0.42265   -2.06912    -0.0770884   0.520076   -0.209638   
36
Energy=-231.987732829 Properties=species:S:1:pos:R:3:forces:R:3
C  4.2306    -0.0214766  -2.16663     0.904264    0.258272     1.23978  
N  3.301      0.95542    -1.64998     0.45661     1.13207      0.0748106
C  3.57404    2.39907    -1.67531     0.665771   -0.947033    -1.36469  
C  2.02568    0.588663   -1.34637    -1.93895    -1.14288      1.10419  
C  1.07222    0.337703   -2.33774     0.154875    1.00405     -0.65385  
C -0.220935   0.00354235 -2.03903    -0.810952   -0.168465     0.751761 
C -0.618437  -0.218467   -0.706493    0.222803    0.28861      1.67946  
C -1.89904   -0.608967   -0.125425   -1.41079     0.346969    -0.979279 
C -2.49868   -0.265949    1.04259     0.620109    1.15873     -0.688868 
C -3.90078   -0.264643    1.44108     0.553252   -1.24463     -1.8684   
C -4.22524   -0.52635     2.74102     0.0575648  -0.134716     1.32262  
C -5.51624   -0.819377    3.128      -0.353987   -0.252404     0.41968  
C -6.46829   -0.898257    2.1308      0.0470752   0.302184    -0.394983 
N -7.81414   -1.27417     2.4781     -0.883846   -1.042       -0.155938 
O -8.62832   -0.38981     2.63341     0.23783     0.0141512    0.006056 
O -8.0775    -2.47185     2.5564      0.508703    1.05236      0.0105372
C -6.17292   -0.551742    0.793674   -0.461759   -0.241761     1.29737  
C -4.89575   -0.217359    0.451812    0.143462    0.0690684    0.160799 
C  0.299539   0.00998018  0.307015    2.50757     0.2927       0.228679 
C  1.62009    0.408072   -0.00575182 -0.925139   -0.770496    -0.498946 
H  5.21006    0.468101   -2.32397    -0.553826   -0.109995    -0.426196 
H  3.95243   -0.664741   -3.02609    -0.183908    0.66801      0.371279 
H  4.42677   -0.643236   -1.27191     0.00863372 -0.589206    -0.545066 
H  4.08733    2.41365    -2.63261     0.462421    1.13473     -0.274359 
H  2.71088    3.08163    -1.76007     0.181446   -0.773778     0.37359  
H  4.27109    2.71725    -0.898124   -0.229715    0.000879753  0.212577 
H  1.30474    0.629112   -3.37757     0.0183584  -0.490162     0.584361 
H -0.946983   0.0291768  -2.82802    -0.30031    -0.384355    -0.171917 
H -2.44809   -1.15832    -0.867989   -0.807296   -0.289442    -0.0457151
H -1.99196    0.330936    1.7757      0.895389    0.079774     0.151593 
H -3.45216   -0.55017     3.49661     0.0786051   0.0337604   -0.0398462
H -5.76687   -1.05051     4.17762     0.158635    0.171238    -0.749916 
H -6.97475   -0.598714    0.100894   -0.397836    0.0863068   -0.578522 
H -4.64764    0.108553   -0.545723    0.0261579  -0.205118    -0.0297547
H  0.0470694 -0.213363    1.36012     0.226557    0.256227    -0.853293 
H  2.3784     0.402975    0.7492      0.122232    0.436359     0.330381 
36
Energy=-232.496823226 Properties=species:S:1:pos:R:3:forces:R:3
C -0.513906 -5.37574   0.995977   1.44812    -1.43081    0.796632 
N  0.417767 -4.33907   1.37468    0.207202    0.0498842  0.428248 
C  1.75095  -4.58303   1.93686   -1.40974    -1.24581    0.0278653
C  0.161135 -3.06648   0.965055  -0.94488     2.57284   -0.57948  
C  0.407402 -2.64748  -0.345919   1.31193    -0.454461  -0.0200782
C  0.185318 -1.36038  -0.75484   -0.162994    0.86132    0.461    
C -0.417881 -0.424345  0.107092  -0.0633846  -1.04466   -0.026295 
C -0.837864  0.919977 -0.238278  -1.16469     0.932353  -0.989851 
C -2.00914   1.30824  -0.802953   1.76981    -1.0916     1.68587  
C -2.41378   2.6836   -0.954996   0.0864945  -0.238612  -1.39913  
C -2.51586   3.58723   0.0631551  0.0926807   0.334453   1.22395  
C -3.00203   4.8624   -0.136524  -0.350843    0.332055   0.39969  
C -3.44305   5.17463  -1.40736    0.190628    0.230598  -0.484283 
N -4.02011   6.47011  -1.65686   -0.55365     0.24033    0.575101 
O -4.14206   6.81963  -2.811      0.0572022   0.0839859 -0.102397 
O -4.40628   7.12991  -0.694844   0.48369    -0.56947   -0.620176 
C -3.27152   4.28579  -2.49169   -0.181123    0.765855   0.85073  
C -2.74081   3.04917  -2.27039   -0.0321509   0.236659   0.183299 
C -0.687394 -0.802187  1.41349   -0.338944   -1.29497    0.78778  
C -0.405197 -2.11886   1.84578   -0.307799    0.434768  -1.23172  
H -0.179472 -5.9229    0.0945569 -0.405718    0.374734  -0.283167 
H -1.59645  -5.13903   0.952265   1.04313     0.37097    0.0675096
H -0.316236 -6.11319   1.79765   -0.768221   -0.196887  -0.0893334
H  1.48252  -5.3192    2.68926    0.713191   -0.356137   0.594159 
H  2.46724  -5.06724   1.25087   -0.150045    0.41608   -0.0750738
H  2.18594  -3.7146    2.4346    -0.321751   -0.0207648 -0.442385 
H  0.999202 -3.30586  -1.00662   -0.661076    0.209281   0.321589 
H  0.585665 -1.05218  -1.70091   -0.327842    0.189275  -0.404066 
H -0.106023  1.65701   0.037101   0.0855079   0.518806  -0.0110433
H -2.77929   0.598455 -1.0344     0.00889351 -0.399127  -0.28562  
H -2.25149   3.29792   1.0709     0.122079   -0.109154  -0.033346 
H -3.10119   5.58031   0.695778   0.0608405  -0.453606  -0.657274 
H -3.59957   4.62426  -3.4419    -0.116983    0.128121  -0.67364  
H -2.54212   2.36886  -3.08313   -0.176108   -0.0530664  0.0213229
H -1.21762  -0.11878   2.1023     0.492448   -0.403064  -0.49611  
H -0.779589 -2.47058   2.78447    0.264097    0.0798365  0.479715 
36
Energy=-232.270551402 Properties=species:S:1:pos:R:3:forces:R:3
C -2.9294     5.12593   -2.34575     0.130223   -0.462644  -1.5607    
N -1.69838    4.48135   -1.9543      0.357879    2.60414   -1.12177   
C -0.472812   5.28488   -1.87671    -0.48572    -0.886594   1.07439   
C -1.71101    3.22391   -1.43294    -0.125562   -2.37845    0.283446  
C -2.14744    2.96785   -0.129547    0.665981    0.988776   0.467867  
C -2.12909    1.71143    0.412872    0.396224   -1.14044   -0.171777  
C -1.77614    0.594308  -0.368413    1.15618     0.519315  -0.898474  
C -1.6584    -0.808946   0.00447667  0.577854   -0.70484    1.98664   
C -0.559023  -1.49414    0.408642   -1.87494     2.25688    0.00757955
C -0.620574  -2.73554    1.14739     0.283583   -1.00463   -1.66533   
C -0.828467  -2.86316    2.49055    -0.138739    0.641364   1.04384   
C -0.731149  -4.07948    3.13352     0.138681   -0.141201   0.539082  
C -0.352073  -5.1654     2.36926    -0.291434   -0.42558   -0.367745  
N -0.170667  -6.44843    2.99733     0.124221    0.0193603  0.834095  
O  0.324206  -7.33243    2.33195    -0.0701015  -0.14002   -0.0775289 
O -0.473343  -6.5679     4.18226     0.102409    0.228321  -0.951807  
C -0.212268  -5.07323    0.966694   -0.0376585  -0.181592   1.17069   
C -0.364291  -3.86464    0.353472   -0.156837   -0.179585   0.335652  
C -1.34629    0.80337   -1.66979    -0.224907    1.44822   -1.37006   
C -1.31585    2.11109   -2.20745    -0.878588   -0.492692   0.806417  
H -2.68224    6.01603   -2.95438    -0.124914   -0.126619   0.701037  
H -3.70845    5.35145   -1.5894      0.661151   -0.145399  -0.0879202 
H -3.32817    4.43038   -3.10915    -0.701512    0.199077   0.341634  
H -0.031214   4.83541   -0.991793    0.86637     0.425747   0.284889  
H  0.270718   5.20107   -2.68804    -0.687204   -0.0214513 -0.128353  
H -0.720637   6.32462   -1.65613     0.116062   -0.10695   -0.225643  
H -2.30188    3.82368    0.551575   -0.243007   -0.479278  -0.535765  
H -2.27565    1.61313    1.47078    -0.36591    -0.281349   0.226434  
H -2.63253   -1.25056    0.107938   -0.240201   -0.565978   0.203578  
H  0.418383  -1.05409    0.369423    0.253837    0.293473  -0.150984  
H -1.03529   -1.98796    3.09087    -0.0658427   0.0996994 -0.104902  
H -0.879978  -4.171      4.22321     0.0940037  -0.0137878 -0.800805  
H  0.0386833 -5.96667    0.453005    0.112137   -0.526758  -0.446061  
H -0.322333  -3.76944   -0.719852    0.171901    0.011922   0.0305564 
H -1.12138   -0.0503786 -2.33551    -0.00974829  0.617685   0.569072  
H -1.16837    2.25986   -3.2568      0.514136    0.0518692 -0.241273  
36
Energy=-232.191658219 Properties=species:S:1:pos:R:3:forces:R:3
C -6.98846  -0.798268  -0.133733  -0.0130312  -1.06223     1.13563   
N -6.02794   0.0696688  0.497407  -0.702326    1.59828     0.148542  
C -6.41445   1.06688    1.50305   -1.26584    -1.0154     -1.0295    
C -4.68977  -0.113801   0.327808   2.37117    -0.289002   -1.12483   
C -3.97999  -1.08477    1.04077   -0.468084    0.374886    1.15428   
C -2.6286   -1.25046    0.901391   1.03538     0.358215   -0.473792  
C -1.90875  -0.520013  -0.0636034 -0.108614    1.50057    -0.525722  
C -0.490314 -0.512312  -0.404081   1.17525    -0.702337    1.20049   
C  0.410333  0.502722  -0.409497  -0.650573    0.01787     1.28813   
C  1.85985   0.461207  -0.249323  -1.31285    -1.95567    -1.09235   
C  2.62696   1.56481   -0.488503   0.332661    1.27086    -0.222768  
C  3.99627   1.48635   -0.633944   0.483138    0.296712   -0.302036  
C  4.56167   0.227294  -0.588016   0.02486    -0.645846    0.465555  
N  5.9744    0.0668423 -0.815227   0.878096   -0.0761021   0.579538  
O  6.40719   0.44911   -1.8809    -0.0830289   0.0668982  -0.0338251 
O  6.67193  -0.402154   0.0811123 -0.898805    0.184515   -0.692882  
C  3.80037  -0.916618  -0.26073    0.699036    0.988356   -0.0896838 
C  2.45478  -0.798116  -0.0731988  0.211932    0.111121    0.151519  
C -2.57697   0.446689  -0.799159  -2.13793     0.580278   -0.517382  
C -3.96383   0.650764  -0.611789   0.769351   -1.12247    -0.015439  
H -6.52211  -1.4999    -0.850677  -0.00667042  0.892751    0.0330917 
H -7.87749  -0.299041  -0.569916   0.669488   -0.0809169   0.194556  
H -7.29511  -1.47776    0.684713  -0.810099   -0.115983   -0.276614  
H -7.46379   1.15341    1.23566   -0.424223    0.649697    0.48532   
H -6.37445   0.725342   2.55179    0.38067    -0.00550814 -0.300765  
H -5.93726   2.03966    1.37221    0.229384   -0.326419   -0.00376272
H -4.47699  -1.57933    1.89437    0.173737    0.0666242  -0.747753  
H -2.1153   -1.86011    1.61914    0.287031   -0.420333   -0.099693  
H -0.153846 -1.5272    -0.511061   0.620503   -0.358623   -0.0542088 
H  0.106996  1.5187    -0.247368  -0.814523    0.343698   -0.133295  
H  2.15896   2.53165   -0.612348  -0.0865354   0.00260222  0.0372186 
H  4.60713   2.38018   -0.848077  -0.403901   -0.658503    0.160654  
H  4.32381  -1.83746   -0.204661   0.195823   -0.657224    0.139799  
H  1.85373  -1.63884    0.234663   0.0627597  -0.0211999  -0.192701  
H -2.06352   0.996601  -1.60948   -0.3364     -0.333087    0.715612  
H -4.51822   1.25464   -1.29954   -0.0768333   0.542923    0.039068  
36
Energy=-232.563590135 Properties=species:S:1:pos:R:3:forces:R:3
C  1.88763    3.851      2.59669    0.0455446   1.16149     1.84354  
N  0.868163   3.04659    3.22852    0.10639    -0.121414    0.373425 
C  0.354422   3.27555    4.58348    1.63016     0.499207   -0.518947 
C  0.162195   2.17985    2.45167   -0.964218   -1.94208    -1.65817  
C -0.869765   2.61072    1.61246   -0.683479    0.722146    0.926784 
C -1.607      1.74047    0.85596   -0.0195637  -0.804537   -0.0345491
C -1.27533    0.372974   0.802138  -0.0194036   0.774006    0.138675 
C -1.90806   -0.608121  -0.0546906 -0.462461   -0.128836   -1.44049  
C -1.8952    -0.622627  -1.41157    1.26078    -0.374762    0.451567 
C -2.19483   -1.74233   -2.29721   -1.2626      0.43049     2.18183  
C -1.9508    -1.71031   -3.63997    0.421663    0.509989   -1.23555  
C -2.49402   -2.63757   -4.5045     0.0803697   0.0445889  -0.53087  
C -3.35219   -3.57412   -3.96283    0.00812375 -0.670766    0.170815 
N -4.00143   -4.52777   -4.82456    0.0800513   0.286892   -0.758033 
O -4.94894   -5.13419   -4.37336   -0.0554398  -0.212296    0.107714 
O -3.60171   -4.63987   -5.9811    -0.117533    0.152548    0.907323 
C -3.55421   -3.6769    -2.56861    0.172743    0.0935178  -1.01224  
C -2.96227   -2.77459   -1.73478    0.0864618  -0.410212   -0.323955 
C -0.251693  -0.0943025  1.612      1.25675     0.419952    0.727713 
C  0.471358   0.802008   2.43296   -0.616942    0.187959   -1.24655  
H  1.49388    4.82344    2.24582   -0.0265804  -0.300294   -0.533907 
H  2.54899    3.38104    1.84066   -0.885691   -0.0562308   0.586168 
H  2.47575    4.14972    3.48577    0.580749   -0.0344317  -0.515214 
H  1.29473    3.26596    5.12739   -0.0163309   0.111365    1.00618  
H -0.104844   4.26559    4.74784   -0.192343   -0.320653   -0.284079 
H -0.275623   2.46639    4.95687    0.0616443   0.206922   -0.505927 
H -1.24498    3.64335    1.72698    0.49702    -0.507423   -0.269885 
H -2.50831    2.10173    0.400491  -0.0762843  -0.0333685  -0.52028  
H -2.3888    -1.40348    0.484694   0.0245137  -0.340959    0.101465 
H -1.37356    0.128072  -1.97267    0.139461    0.73648     0.232693 
H -1.34975   -0.916266  -4.06114    0.055164    0.0677269   0.0778368
H -2.30898   -2.59249   -5.59155   -0.165618   -0.111275    0.779034 
H -4.19576   -4.45332   -2.23594   -0.364169   -0.484252    0.337107 
H -3.04771   -2.85896   -0.663128  -0.220197   -0.00366293 -0.142967 
H  0.0812997 -1.14703    1.55245   -0.363219    0.709939    0.104971 
H  1.37457    0.486165   2.91199    0.00447885 -0.257776    0.476759 
36
Energy=-232.189418911 Properties=species:S:1:pos:R:3:forces:R:3
C  1.43326  -2.568      4.44756    -0.679785   0.826931   0.842119 
N  1.70195  -1.41546    3.6208      1.61316   -0.380829   0.818605 
C  2.96592  -0.68337    3.75089    -0.60412   -0.25491    0.955112 
C  0.960425 -1.17599    2.50459    -1.79256    0.34083   -1.68947  
C  1.11619  -1.9296     1.33725     1.24776    0.134942  -0.178862 
C  0.39942  -1.67109    0.200342   -0.634123   0.698901  -0.624079 
C -0.620004 -0.699646   0.196432   -1.07167    0.980528   0.77191  
C -1.56914  -0.29417   -0.834854    0.336965  -0.327465  -0.988347 
C -2.52003   0.673496  -0.864875    1.91323    0.0930636  0.194152 
C -3.09777   1.23062   -2.07775    -0.532173  -2.14461    0.229906 
C -3.18414   2.55892   -2.38069     0.180883   1.11147    0.489918 
C -3.95275   3.02184   -3.42818    -0.451817   0.439742  -0.252045 
C -4.68763   2.08632   -4.12943     0.260001  -0.71238   -0.271542 
N -5.57276   2.51087   -5.18278    -0.0420624  0.333536  -1.18919  
O -6.59343   3.07353   -4.85002     0.0707581 -0.0483466  0.090367 
O -5.23893   2.32762   -6.35107    -0.140173  -0.116129   1.20823  
C -4.55062   0.701511  -3.88701    -0.12782    1.23914   -0.408232 
C -3.74306   0.272336  -2.87533     0.158941   0.260807  -0.368253 
C -0.813944  0.0638285  1.33729     0.659324  -0.191759   2.51681  
C -0.032477 -0.171812   2.49225    -0.478788  -0.740904  -0.886236 
H  1.96368  -2.44161    5.41009     0.192792  -0.287866  -0.612627 
H  1.56322  -3.59138    4.04056     0.171301   0.603731  -0.046558 
H  0.379085 -2.40599    4.74432     0.0447448 -0.679369  -0.187511 
H  2.76156  -0.122585   4.65856     0.704015   0.662034   0.346717 
H  3.85056  -1.31228    3.95087    -0.355717   0.0258075 -0.440362 
H  3.14143   0.0202673  2.93528    -0.114681  -0.405593   0.0126225
H  1.98855  -2.60255    1.25757    -0.715372   0.155002   0.215563 
H  0.709429 -2.14048   -0.71283    -0.29344   -0.345834  -0.315196 
H -1.34247  -0.84988   -1.72617    -0.30069    0.0442005 -0.788108 
H -2.7252    1.28103   -0.00504514 -0.0241251  0.116237   0.31348  
H -2.6746    3.28767   -1.76551     0.0990962 -0.0534015  0.0515533
H -4.03413   4.09909   -3.65371     0.0740576 -0.780587   0.133441 
H -5.12017   0.0513814 -4.50185    -0.263713  -0.566598  -0.331853 
H -3.57021  -0.777656  -2.70072    -0.203272   0.0347536  0.118447 
H -1.64417   0.791739   1.39671     0.911002  -0.573839   0.0893176
H -0.299822  0.277838   3.42572     0.188061   0.508758   0.180202 
36
Energy=-232.285599727 Properties=species:S:1:pos:R:3:forces:R:3
C -2.78595   -5.35867   1.5758    -0.0900588   0.38376    1.46525   
N -3.41748   -4.16011   1.08649   -0.909082   -0.893522   0.149137  
C -4.87372   -4.00169   1.1484     0.575853   -0.981723  -0.629824  
C -2.6809    -3.06611   0.749209   1.64336     1.58908   -1.12558   
C -2.19306   -2.17726   1.71192   -1.17115     0.0646965  0.623028  
C -1.48251   -1.05643   1.37725    0.183217    0.742601  -0.945791  
C -1.10879   -0.812183  0.0417267 -1.32415    -0.387385  -0.461409  
C -0.400797   0.335878 -0.501341   0.0579398   2.0716     0.959662  
C -0.853564   1.61194  -0.59161    0.468164   -2.09913    1.58737   
C  0.0164222  2.7664   -0.697587  -0.0781157  -0.35581   -2.05426   
C  0.37469    3.60555   0.317831  -0.23943     0.23974    1.19466   
C  1.05939    4.78068   0.0885635 -0.0446249   0.529608   0.257192  
C  1.31895    5.10995  -1.22719    0.382328   -0.0716448 -0.393559  
N  1.97311    6.35742  -1.52616   -0.382591    0.717865   0.309818  
O  2.57482    6.44205  -2.57491    0.0955783  -0.0441262 -0.0724124 
O  1.84511    7.28532  -0.730828   0.131528   -0.880276  -0.396693  
C  1.03125    4.21986  -2.28559    0.361304    0.814646   0.815548  
C  0.397848   3.04161  -2.02032    0.390951    0.20636    0.198646  
C -1.56393   -1.67493  -0.943456  -0.415315   -1.83857   -0.0801944 
C -2.34408   -2.80243  -0.596677   1.07149     0.519066   0.674279  
H -1.68354   -5.27659   1.61758   -0.565693    0.0554172 -0.668071  
H -3.10743   -6.3056    1.0964     0.138897    0.644065   0.0405383 
H -3.05582   -5.36329   2.64946   -0.0557607  -0.846271   0.0444647 
H -5.16133   -4.52215   0.239269  -1.04251    -0.0415493 -0.27729   
H -5.36559   -4.52144   1.98867    0.479157    0.386555  -0.0289118 
H -5.18988   -2.95992   1.07173    0.29472    -0.183047   0.24146   
H -2.57461   -2.25907   2.74534    0.481775   -0.203879  -0.553441  
H -1.31912   -0.314261  2.13409    0.476972    0.17839    0.145282  
H  0.637863   0.12273  -0.675692   0.417373    0.200853  -0.208201  
H -1.87265    1.85964  -0.366625  -0.401601   -0.164001   0.140531  
H  0.0843415  3.37849   1.33434   -0.00765032 -0.150902   0.00443516
H  1.32702    5.46416   0.91269   -0.136496   -0.466634  -0.640366  
H  1.304      4.53512  -3.26093    0.168995    0.0840572 -0.674953  
H  0.215903   2.3141   -2.79523   -0.168904    0.112582  -0.0251625 
H -1.24105   -1.55481  -1.99416   -0.35753     0.0556255  0.742158  
H -2.53773   -3.56759  -1.31921   -0.428939    0.0119004 -0.357335  
36
Energy=-232.024199132 Properties=species:S:1:pos:R:3:forces:R:3
C -6.78601   0.967515  -1.14214    -0.590457  -1.28668     0.362717  
N -5.95728   0.956009   0.0359007   0.110879   1.8586      0.309932  
C -6.48851   1.30624    1.36051    -0.820752  -1.00421    -0.951652  
C -4.6739    0.504573  -0.0117163   2.4484    -0.061629   -0.623708  
C -4.36857  -0.859761   0.00364815 -0.771447  -0.285335    1.03964   
C -3.07954  -1.31954   -0.00787412  1.14579    0.213124    0.128671  
C -1.99831  -0.429615  -0.155961    0.545129   1.50538    -0.294408  
C -0.561691 -0.657205  -0.272722    0.372424  -0.892483    0.448964  
C  0.495379  0.193711  -0.278178   -2.1262    -0.862106    1.16589   
C  1.86114  -0.224741  -0.0362964   0.0658657 -0.346629   -1.85147   
C  2.52414  -0.173105   1.15591    -0.181541   0.400389    1.10721   
C  3.87563  -0.430677   1.2531      0.566406   0.275503    0.233837  
C  4.55245  -0.686573   0.0769054  -0.0917643 -0.303394   -0.325595  
N  5.9769   -0.892808   0.119051    0.90836    0.69103    -0.0483227 
O  6.41326  -1.93107   -0.328953   -0.164013   0.00177191 -0.025558  
O  6.67907   0.0127696  0.562712   -0.829596  -0.726756   -0.125563  
C  3.87432  -0.825777  -1.15435     0.834495  -0.0173862   1.08356   
C  2.52824  -0.613731  -1.20869     0.172733  -0.197498    0.3317    
C -2.25821   0.931885  -0.184895   -2.09006    1.49857    -0.401171  
C -3.58986   1.40345   -0.11787     0.754961  -1.03342    -0.4985    
H -6.25077   0.620979  -2.04614     0.168335   0.675822    0.587605  
H -7.34369   1.90702   -1.3323      0.498941  -0.411095    0.212591  
H -7.49201   0.134275  -0.960826   -0.690641   0.346646   -0.356137  
H -7.21622   0.501998   1.42176    -0.871745   0.00627972  1.08175   
H -5.8214    1.20676    2.23412     0.104994   0.221165   -0.994235  
H -7.01864   2.26022    1.35843     0.252463   0.0951264   0.0326349 
H -5.17163  -1.57615    0.252855    0.396711   0.431997   -0.502402  
H -2.90785  -2.3546     0.214593    0.230659  -0.370509   -0.324621  
H -0.394659 -1.71835   -0.245783    0.742793  -0.447475   -0.00904168
H  0.356081  1.25679   -0.247088   -0.0088384  0.296132   -0.0357435 
H  1.99801   0.117888   2.0546     -0.141826  -0.0541659  -0.0226617 
H  4.40863  -0.366317   2.21732    -0.36461   -0.0748493  -0.706513  
H  4.46714  -1.06604   -2.00047     0.244277  -0.210592   -0.63153   
H  1.97089  -0.768526  -2.11878     0.0553646  0.188734   -0.03361   
H -1.44504   1.65955   -0.363546   -0.863605  -0.536147    0.249416  
H -3.81028   2.42933   -0.32761    -0.012881   0.416086    0.386323  
36
Energy=-232.886442481 Properties=species:S:1:pos:R:3:forces:R:3
C  1.61234   -4.62973  -3.05587  -0.715401  -0.408927   -0.124028 
N  2.64742   -3.66126  -2.81223   1.25108   -2.66384    -2.35305  
C  3.90345   -3.74247  -3.52933  -0.0629782  0.0597141   0.150058 
C  2.44553   -2.65174  -1.96184  -0.106266   2.15439     2.64497  
C  1.56103   -1.60532  -2.27045   0.0740726 -0.945139   -1.71571  
C  1.2342    -0.602075 -1.43318   0.164137   1.24969     1.10457  
C  1.80279   -0.583321 -0.147987 -0.196519   0.168023    0.546883 
C  1.39568    0.425842  0.819369  0.379559  -0.30402     0.650355 
C  0.235606   1.11525   0.85732  -0.0662492  0.0443651  -0.128716 
C -0.0444073  2.25339   1.70945   0.106648   0.260703   -0.274452 
C  0.962412   3.02124   2.27785   0.296564   0.848704    0.805049 
C  0.663545   4.20099   2.96232  -0.0153983 -1.33017    -0.50142  
C -0.651806   4.59503   3.07875   0.626986   1.16389     1.10044  
N -0.95361    5.76298   3.85208  -0.0539441  0.859979    0.480723 
O -0.0688797  6.35326   4.46281  -0.0261887 -0.680618   -0.510421 
O -2.1105     6.14247   3.8812   -0.153705  -0.231289   -0.170363 
C -1.65942    3.86842   2.53023  -2.15364   -0.0596882  -0.654091 
C -1.34946    2.75747   1.82166   0.14034   -1.57422    -0.811927 
C  2.74029   -1.58292   0.19922  -0.636457   0.582151    0.59149  
C  3.08375   -2.5699   -0.683572 -0.952449  -0.454293   -0.732237 
H  1.37105   -5.08832  -2.09018  -0.023427  -0.408631   -0.0682245
H  1.74316   -5.46086  -3.83065   0.471215   1.47545     1.02902  
H  0.745182  -4.05141  -3.3282   -0.856824  -0.0679654  -0.426386 
H  4.66136   -3.64247  -2.76439   0.749094  -0.00512407 -0.0913983
H  4.04262   -4.70127  -4.07232  -0.295167   0.708565    0.410431 
H  3.97815   -2.8792   -4.22273   0.132038  -0.470168    0.0412055
H  1.16601   -1.60623  -3.28932  -0.0844784 -0.0522664   0.267966 
H  0.636732   0.265987 -1.73326   0.0738645 -0.602911    0.02712  
H  2.08201    0.542494  1.68034  -0.259936   0.111541   -0.672066 
H -0.591671   0.886588  0.189431  0.307947  -0.0970529  -0.114909 
H  1.98444    2.70474   2.20744   0.248186  -0.00232773 -0.0445028
H  1.37805    4.79512   3.46089   0.853721   0.386849    0.208751 
H -2.71625    4.17635   2.57072   0.690185   0.0331127   0.206893 
H -2.08693    2.15603   1.30978  -0.396454   0.196348    0.152461 
H  3.08451   -1.6515    1.24447  -0.0348126  0.225829   -0.676814 
H  3.62805   -3.40168  -0.280194  0.524648  -0.170648   -0.347653 
36
Energy=-231.787579993 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0434934 -5.10482  -1.42085   -0.13432   -0.117752  -0.688143 
N  1.16877   -4.77633  -0.586417  -0.407737  -2.34122    0.655244 
C  2.04566   -5.791    -0.0375713 -0.675177   0.0786131  0.220954 
C  1.44758   -3.49752  -0.321886   0.444177   3.59457    1.46811  
C  1.97478   -2.64794  -1.30823    0.278326  -1.96961   -0.841539 
C  2.19727   -1.32907  -1.14878    0.785896   1.12053    0.875959 
C  1.88015   -0.735492  0.0851005 -0.892135   1.49932   -0.808271 
C  1.76164    0.775328 -0.138689   1.45959   -0.687356   2.81393  
C  0.97002    1.59507   0.585083  -1.74698   -0.0935481 -1.70941  
C  0.750855   3.04701   0.279036   1.39449   -0.228468   1.69836  
C -0.395375   3.82057   0.160175  -0.271093   0.110045  -0.0244551
C -0.340872   5.2084    0.303748   0.500176  -1.04601   -0.285239 
C  0.872738   5.81022   0.556583  -0.308502   1.16823   -0.419785 
N  0.943219   7.24014   0.618125   0.158533   1.42242    0.0976332
O  1.86015    7.85289   0.0815186 -0.292356  -1.11385    0.229055 
O  0.057333   7.8184    1.22152   -0.244499  -0.331043  -0.0241562
C  2.01148    5.08123   0.682857   2.17582    0.215121   0.426738 
C  1.9335     3.73254   0.597206   0.233835  -1.15393   -0.52073  
C  1.39504   -1.55249   1.13192   -0.252289   1.79188   -0.327625 
C  1.21357   -2.89691   0.95581   -0.28185   -0.416357  -1.26584  
H -0.50141   -4.17726  -1.63012   -0.0597338 -0.218716   0.262502 
H -0.712     -5.91274  -1.12985    1.24671    0.9642     0.316787 
H  0.498289  -5.3921   -2.35423   -0.311015  -0.61603   -0.966103 
H  1.37626   -6.61854   0.153835   0.230959  -0.683119   0.222129 
H  2.85325   -6.11372  -0.728343  -0.300388   0.296127   0.263657 
H  2.46585   -5.43944   0.927544  -0.080904  -0.197204  -0.653793 
H  2.26247   -3.13293  -2.24425   -0.24841    0.160098   0.0935186
H  2.71783   -0.709686 -1.88765   -0.526863  -0.395635   0.0540729
H  2.68892    1.20953  -0.560058  -1.06109   -0.325318  -0.579656 
H  0.179259   1.21272   1.22638    0.059231  -0.277553  -0.206094 
H -1.33681    3.3563   -0.0585306 -0.286558  -0.123337  -0.0230052
H -1.16567    5.85171   0.169873  -0.938556   0.233376  -0.0429654
H  2.98933    5.52716   0.924313  -0.667198   0.0534495 -0.197955 
H  2.78252    3.07953   0.739905   0.283343   0.412082   0.109866 
H  1.01908   -1.07414   2.05147    0.444943  -0.249368  -0.451507 
H  0.648251  -3.40462   1.71309    0.291623  -0.534626   0.227755 
36
Energy=-231.842743774 Properties=species:S:1:pos:R:3:forces:R:3
C -0.233667  3.79784   3.72591  -0.391922  -0.279137   0.560213 
N  1.14205   3.46855   3.45863  -1.0146     1.95397    1.72956  
C  2.22822   4.02708   4.23758  -0.1671     0.0320145 -0.196861 
C  1.42167   2.61468   2.47082   1.2203    -1.65698   -3.39572  
C  1.14792   1.24271   2.59476  -0.12965    0.836635   2.05208  
C  1.31497   0.333333  1.61523   0.758396  -0.667963  -1.28476  
C  1.79118   0.766819  0.365958 -0.957022   0.249581   0.0158904
C  1.77288  -0.306567 -0.639673  0.889198   0.606586  -1.88393  
C  0.76302  -0.890426 -1.31922  -0.0941716 -1.0627     2.36443  
C  0.88666  -2.21329  -2.00451  -0.0601454  1.4721    -1.80145  
C  0.197209 -3.41134  -1.87925  -0.150834  -0.173861   0.125097 
C  0.228533 -4.36559  -2.89811   0.673857   0.854069   0.680084 
C  0.964383 -4.11029  -4.03491  -0.220432  -1.05377   -0.487695 
N  1.05979  -5.1202   -5.04705  -0.126221  -0.882378  -1.22933  
O  1.01862  -4.82969  -6.23788   0.104112   0.521123   1.00952  
O  1.17669  -6.27434  -4.67617  -0.0912345  0.174671   0.385687 
C  1.64627  -2.9462   -4.18994   1.0613     1.15938   -1.62071  
C  1.56054  -2.00757  -3.21835   0.427996   0.729272   0.988009 
C  2.13278   2.12856   0.199808 -0.341146  -1.25436   -1.06562  
C  1.98925   3.02527   1.22291  -1.10269   -0.250045   0.915484 
H -0.854558  2.98806   3.32612  -0.0140508  0.303194  -0.170572 
H -0.701681  4.79728   3.42545   1.10293   -0.949021  -0.0633018
H -0.293781  3.70862   4.79782  -0.637343   0.333181   0.725149 
H  2.78416   4.62956   3.53226   0.70414    0.50197    0.174867 
H  1.8855    4.66004   5.08341   0.0790941 -0.580625  -0.620354 
H  2.87952   3.20341   4.59673  -0.307571   0.427891   0.037119 
H  0.826071  0.913295  3.58573  -0.123163   0.0594543 -0.256925 
H  1.20892  -0.746503  1.76772  -0.313858   0.547195   0.0256841
H  2.7977   -0.451399 -1.03298  -0.396737  -0.710556   0.418258 
H -0.276094 -0.61482  -1.15479   0.121534   0.0359137  0.380216 
H -0.357798 -3.62121  -0.986168 -0.226751  -0.0424807  0.221743 
H -0.228353 -5.31407  -2.83712  -0.606711  -0.662686   0.34299  
H  2.21044  -2.69464  -5.10196  -0.355181  -0.452281   0.38932  
H  2.02805  -1.03601  -3.28995   0.20496   -0.123468  -0.434198 
H  2.37628   2.49809  -0.810086  0.092516  -0.321711   0.601586 
H  2.06309   4.06293   0.960896  0.38821    0.325832   0.368458 
36
Energy=-232.032312341 Properties=species:S:1:pos:R:3:forces:R:3
C  3.25853      3.49353  -3.88252  -0.0353957  0.866923  -1.11328   
N  2.71928      3.89114  -2.60645   0.167114   0.827103  -1.10444   
C  2.47019      5.2691   -2.23535   0.101852  -0.30487   -0.5456    
C  2.37744      2.91527  -1.76154  -0.304369  -2.24852    2.91268   
C  1.28482      2.07311  -2.02526  -0.264165   1.25731   -1.32394   
C  0.931408     1.01307  -1.27309  -0.463193  -0.983416   1.46913   
C  1.7018       0.703304 -0.139114  0.957216  -0.800455   0.478428  
C  1.50567     -0.490276  0.677515  0.162038  -0.21817   -0.0856943 
C  0.577378    -1.43746   0.42531  -3.00028    0.225629   0.598323  
C -0.17107     -2.27571   1.43648   2.96795   -0.945238  -1.13584   
C -1.41648     -2.88467   1.3696   -0.473753  -0.211311  -0.0520061 
C -1.7084      -4.00561   2.14929   0.509871   1.39392   -0.201778  
C -0.744769    -4.50072   3.0009   -1.32814   -0.887654   0.617908  
N -1.08222     -5.59953   3.85647  -0.331191  -0.894265   0.47866   
O -2.25506     -5.87758   4.08296   0.409225   0.608478  -0.529505  
O -0.169299    -6.24025   4.34567   0.272116   0.220705  -0.0794717 
C  0.484741    -3.93051   3.08628   2.16716   -0.210952   0.901962  
C  0.771631    -2.87931   2.28314   0.265241   1.05424    0.0005695 
C  2.7826       1.54746   0.20427  -0.0355032 -0.882688   0.00610317
C  3.09765      2.64035  -0.555841 -0.16179   -0.107606  -1.16122   
H  3.02755      4.33454  -4.54616  -0.0296056 -0.294169  -0.425245  
H  3.0063       2.52015  -4.42759  -0.242433   1.2115     1.39943   
H  4.32469      3.52626  -3.7315    0.866732  -0.391466  -0.364033  
H  2.48387      5.27024  -1.15398  -0.0166827  0.309358   0.237907  
H  3.23075      5.9807   -2.62096  -0.447473  -0.519808   0.119951  
H  1.45346      5.54898  -2.58111   0.422873   0.238231   0.0724474 
H  0.66679      2.3558   -2.88098   0.21226   -0.20533    0.0771827 
H  0.00939322   0.441747 -1.42809   0.523001   0.269367  -0.267402  
H  2.21783     -0.686646  1.50225  -0.719906   0.781226  -0.246105  
H  8.68313e-05 -1.4463   -0.496323  0.109399   0.525726  -0.0904521 
H -2.17494     -2.48758   0.724045 -0.20986    0.0551491 -0.264842  
H -2.65154     -4.47622   2.18237  -0.8743    -0.245594  -0.298104  
H  1.28951     -4.32545   3.72636  -0.675948  -0.0099836 -0.211878  
H  1.742       -2.40495   2.2517    0.0973069 -0.448465   0.39717   
H  3.46865      1.23517   1.00897  -0.568501   0.291516  -0.328867  
H  4.04618      3.10083  -0.35812  -0.0288644  0.673589   0.0618508 
36
Energy=-232.224868109 Properties=species:S:1:pos:R:3:forces:R:3
C  4.68278    1.99222    3.65452   0.650825   0.523693   1.12174  
N  3.79818    0.908128   4.00008  -0.226575   0.274604   0.450264 
C  3.76029    0.228541   5.27973   1.0168     0.362021  -0.193804 
C  2.89577    0.545652   3.08502  -2.12619   -1.78171   -2.74967  
C  1.82433    1.38778    2.74527   0.596217   0.91029    1.69808  
C  0.927171   1.13689    1.77238  -1.03857   -0.925109  -0.392199 
C  1.05616   -0.0457921  1.02405  -0.254225   1.27413   -2.19572  
C  0.297795   0.134581  -0.302587 -0.295647  -2.69696    1.93646  
C  0.541455  -0.623755  -1.39256  -0.0282723  0.139731   0.0271282
C -0.287188  -0.668099  -2.58065   0.472686   0.465904  -0.518806 
C -1.12252    0.373602  -2.95939  -0.866279   0.314725  -0.683361 
C -1.78313    0.35092   -4.18932   0.549877  -0.356635   1.14111  
C -1.60543   -0.728561  -5.02724  -1.07787    0.132986  -0.981532 
N -2.34689   -0.793013  -6.25179  -0.419288  -0.0964003 -0.92601  
O -2.46223   -1.84643   -6.86919   0.480308   0.301484   0.837915 
O -2.85489    0.239104  -6.6517   -0.0145102  0.254418   0.17094  
C -0.791572  -1.76134   -4.68795   1.06614   -1.85929   -0.588774 
C -0.114216  -1.69862   -3.51764   0.867518  -0.230487   1.5482   
C  2.08538   -0.95615    1.35663  -0.793451   0.268539  -1.55456  
C  2.961     -0.695006   2.37473   0.17809    1.20515    0.280461 
H  4.98845    2.40838    4.62119   0.0962724  0.479568  -0.145667 
H  4.41919    2.85658    2.95339  -0.493061  -1.55882    0.956809 
H  5.55511    1.49666    3.26206   0.796887   0.16021   -0.600757 
H  3.80462    1.04303    5.9898   -0.0238185 -0.0550271  0.815665 
H  2.85114   -0.381849   5.46519   0.651204   0.519697  -0.551565 
H  4.67864   -0.386142   5.38179  -0.456718  -0.0322916  0.224692 
H  1.70796    2.27813    3.36805   0.133683  -0.0510806 -0.266944 
H  0.0326146  1.74636    1.60252   0.657831   0.0514811  0.0422309
H -0.731958   0.520853  -0.17482   1.01149    0.324838  -0.16437  
H  1.43735   -1.23402   -1.4803   -0.0727521  0.172019   0.25558  
H -1.27944    1.20386   -2.2993   -0.0162578  0.233245   0.0972041
H -2.47107    1.0843    -4.50707  -0.422482   0.862122  -0.0598218
H -0.59686   -2.61881   -5.35142  -0.366808   0.584044   0.198361 
H  0.592525  -2.4521    -3.20078  -0.0461933 -0.307043  -0.334844 
H  2.27406   -1.81452    0.690805 -0.273308   0.390046   0.502467 
H  3.83182   -1.3194     2.42615   0.086446  -0.254096   0.603099 
36
Energy=-231.695185975 Properties=species:S:1:pos:R:3:forces:R:3
C  3.72381    1.52923    4.57772    0.143342   0.256153     0.52305  
N  4.43547    1.43131    3.33072    1.41271   -0.186582     2.35726  
C  5.86449    1.6578     3.2576    -0.144202   0.108387    -0.0773796
C  3.79052    1.02542    2.2342    -1.68527   -0.534022    -3.30653  
C  3.32582   -0.294045   2.10903    1.31868   -0.166852     1.62457  
C  2.59054   -0.756315   1.07946   -0.0550047 -0.163511    -1.54932  
C  2.24492    0.130404   0.0452247 -1.52681   -0.325837     0.432445 
C  1.1277    -0.514419  -0.751611   0.573414   1.42608     -2.62664  
C -0.0302206  0.0507134 -1.15451   -0.489958   1.16841      1.08211  
C -1.20768   -0.295753  -1.99736    1.5599    -2.71822     -0.600291 
C -0.956818  -0.367808  -3.36053   -0.584963  -0.238195    -1.05546  
C -1.81248   -1.07202   -4.20998    0.23503    0.814424     0.844073 
C -2.92357   -1.69195   -3.68069   -0.280725  -0.280549    -1.42503  
N -3.83633   -2.3465    -4.57046   -0.617017  -0.797446    -0.916996 
O -3.43411   -2.87298   -5.60254    0.373798   0.590415     0.722334 
O -5.01613   -2.35521   -4.26836    0.19285    0.169078     0.387899 
C -3.19457   -1.64394   -2.35088   -1.38283   -0.598271     1.4485   
C -2.32581   -1.00533   -1.53246    1.16908    1.32558      1.47879  
C  2.72922    1.45775    0.0926567 -1.60885   -0.794918    -0.856162 
C  3.5063     1.89204    1.13139   -0.0982323 -0.591538     1.35003  
H  3.81917    2.57937    4.87637    0.0376866 -0.0133441    0.52535  
H  3.96955    0.870716   5.48003    0.191492   0.478108    -1.34465  
H  2.68378    1.3892     4.33419   -0.444006  -0.24143      0.101242 
H  5.95177    2.71118    3.02888    0.79475    0.53051     -0.0447964
H  6.3969     1.43449    4.20639   -0.482384  -0.014685    -0.593836 
H  6.28991    1.07207    2.41644   -0.149005   0.238884     0.608314 
H  3.64417   -0.983118   2.89513   -0.251968   0.16687     -0.0438255
H  2.33935   -1.81396    0.942237  -0.075326   0.477685     0.420195 
H  1.5327    -1.33641   -1.37309   -0.629694  -0.0928739    0.82122  
H -0.375702   1.00163   -0.755576   0.736316   0.342435     0.832248 
H -0.104989   0.132451  -3.77743    0.261086   0.0478931   -0.0874351
H -1.70454   -1.1156    -5.25808    0.456709   8.71495e-05 -0.867663 
H -4.05119   -2.16163   -1.89094    0.38349    0.251717    -0.538322 
H -2.44087   -0.968659  -0.458669  -0.325906  -0.274956     0.0732778
H  2.35202    2.18977   -0.640555   0.362291  -0.517502     0.25254  
H  3.65334    2.95209    1.20569    0.629531   0.158013     0.0488867
36
Energy=-231.502261736 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89066   0.331482   0.363935  0.539284  -0.426911  -0.211936  
N  5.85418   1.23145    0.79341   2.51373    1.65779    0.824654  
C  6.1794    2.48317    1.44652  -0.148039  -0.299446   0.315178  
C  4.57173   0.960473   0.538546 -3.53076   -1.07824   -0.141856  
C  4.06058   1.01981   -0.768283  1.69947    1.06816   -0.0446624 
C  2.80712   0.674635  -1.12049  -2.25966   -0.255209   0.0418202 
C  1.92959   0.211832  -0.124937  0.3522    -2.31314    0.382751  
C  0.71571  -0.684142  -0.346561 -0.699755   2.14443   -1.45037   
C -0.414866  0.0400282 -0.487499 -0.772591  -0.186021   2.50119   
C -1.7966   -0.495166  -0.255017  0.204983   0.154601  -2.46477   
C -2.87471  -0.0271846  0.483248 -0.128696   0.122903   0.203089  
C -4.17406  -0.454956   0.203362  1.20728   -0.178824   0.00340962
C -4.37807  -1.36145   -0.814292 -1.29453    0.110426   0.45329   
N -5.70432  -1.85245   -1.04507  -1.48627   -0.229236  -0.31335   
O -6.65879  -1.08323   -1.08315   1.02779    0.031022   0.270867  
O -5.84671  -3.05279   -1.19392   0.517261   0.0962511 -0.0363667 
C -3.3451   -1.83492   -1.55789   0.365758  -1.37643   -1.72825   
C -2.09855  -1.36819   -1.31166   1.1695    -0.11677    0.404556  
C  2.37377   0.180491   1.21684  -0.739268  -0.540855  -0.731045  
C  3.64041   0.572541   1.55351   1.17565   -0.0866352 -0.824897  
H  6.69321  -0.633822   0.843804  0.359164  -0.12045    0.161344  
H  7.99713   0.586447   0.501408 -1.82597    0.237143   0.13986   
H  6.71072   0.176351  -0.686843  0.402337  -0.273479  -0.792525  
H  6.61215   2.17468    2.38839   0.422354   0.581977   0.658054  
H  6.90894   3.1032     0.883601 -0.47673   -0.326754   0.132651  
H  5.24824   3.0519     1.64923   0.642196  -0.287381  -0.260835  
H  4.73823   1.42816   -1.52204  -0.139769  -0.259181   0.0797858 
H  2.39268   0.839933  -2.12122   0.434249  -0.35054    0.268686  
H  0.67503  -1.74925   -0.646229  0.657986   0.753081   0.977393  
H -0.410595  1.12686   -0.448397  0.31894   -0.0938429  0.258665  
H -2.71551   0.66113    1.28982   0.0298785  0.237524   0.203623  
H -5.02359  -0.178039   0.763434 -0.511447   0.568301   0.598764  
H -3.47869  -2.52849   -2.40314  -0.241383   0.334809   0.557977  
H -1.23338  -1.65337   -1.89284  -0.323018  -0.275257  -0.309665  
H  1.74051  -0.30591    1.97719   0.257804   0.465947  -0.45745   
H  3.96996   0.320775   2.54288   0.280056   0.51024    0.330367  
36
Energy=-232.017407157 Properties=species:S:1:pos:R:3:forces:R:3
C  6.34446   1.8334      0.594283   0.308383   0.541626    0.123424 
N  6.02629   0.497173    0.167336   2.84658   -0.361779    0.859721 
C  7.05946  -0.509253    0.0299425 -0.110513   0.206537   -0.437572 
C  4.75636   0.135525   -0.0315149 -3.44662   -0.828101   -1.09619  
C  3.85929   0.00655024  1.04143    1.87272    0.112831    0.934129 
C  2.5456   -0.264099    0.917592  -1.16602   -0.746422   -0.622893 
C  2.00872  -0.427261   -0.371011   0.0166445  0.932593    0.601949 
C  0.539364 -0.545219   -0.331235  -1.1719    -0.59549    -2.19311  
C -0.438848  0.37862    -0.221186   0.771552   1.16288     0.0783535
C -1.89421   0.27261    -0.223808  -0.0556405 -1.93932     0.546908 
C -2.43488  -0.889106   -0.757154  -1.2043    -0.526434   -0.158276 
C -3.78593  -1.1958     -0.583286   0.772038   0.698537   -0.176966 
C -4.58764  -0.322885    0.119749  -0.722027  -0.475913   -0.706237 
N -5.9904   -0.597789    0.219932  -1.9513    -0.355636    0.0497187
O -6.77603  -0.178256   -0.623245   1.22202   -0.00989883  0.330033 
O -6.36775  -1.26327     1.16756    0.504441   0.0947336  -0.0288245
C -4.08827   0.819605    0.657769  -0.565796   1.45965     1.22798  
C -2.76522   1.07525     0.529159   2.32971    0.71485    -0.460444 
C  2.87526  -0.359856   -1.486     -1.80788    0.123266    0.214535 
C  4.21325  -0.121075   -1.33043    0.481058   0.904802    1.1478   
H  6.32675   2.4555     -0.307798   0.384866   0.356327    0.00112  
H  7.3007    2.06536     1.17736   -1.15817   -1.00265    -0.837915 
H  5.5044    2.15579     1.18669   -0.237038   0.40246     0.524762 
H  7.69117  -0.119072   -0.756346   0.834727  -0.35245    -0.285122 
H  7.65932  -0.6621      0.952075  -0.443345   0.0532204  -0.361167 
H  6.60867  -1.4636     -0.313008   0.296758   0.586659    0.374163 
H  4.30064   0.0866599   2.03788   -0.150603   0.169745   -0.174813 
H  1.88902  -0.477408    1.76844    0.377843   0.435915   -0.247702 
H  0.251906 -1.54332    -0.714748  -0.184039   0.262647    0.651548 
H -0.21975   1.43523    -0.0858563  0.780981  -0.0694878   0.343195 
H -1.81766  -1.55853    -1.32337    0.0738633 -0.161838   -0.113276 
H -4.26421  -2.03293    -1.01053   -0.0506422 -0.900183   -0.413836 
H -4.69258   1.5176      1.25857    0.141944  -0.503241   -0.436796 
H -2.2814    1.93316     0.973604  -0.333546   0.225846    0.204199 
H  2.44097  -0.351833   -2.49944    0.216343  -0.267149    0.603027 
H  4.75961   0.126601   -2.2198     0.526893  -0.349131   -0.0654256
36
Energy=-232.204046169 Properties=species:S:1:pos:R:3:forces:R:3
C  3.71761   -5.01122   0.884955   0.397266    -0.147035    0.65624   
N  2.96722   -4.49054  -0.226213   1.64238     -2.85921    -1.28276   
C  2.73503   -5.28794  -1.41368    0.350308    -0.283277    0.410418  
C  2.45944   -3.25638  -0.1809    -0.678819     3.64089    -0.293785  
C  1.38025   -2.94334   0.661686   0.0533349   -2.09165    -0.217327  
C  0.870883  -1.70818   0.832769  -0.794882     2.29009    -0.485426  
C  1.4498    -0.636369  0.131729   2.1961       0.803399    0.51629   
C  1.37008    0.834855  0.465953  -2.39388     -0.62798     0.081915  
C  0.187302   1.38418   0.117001   0.954906     0.408539    0.120488  
C -0.0756808  2.81072   0.155652  -0.777903     0.461119   -0.361837  
C  0.830919   3.80414  -0.187227   0.256211     0.736868    0.0837802 
C  0.434204   5.14076  -0.262663   0.0397783   -1.20841     0.491816  
C -0.874082   5.46985   0.0185146  0.666963     1.45215     0.0549695 
N -1.25043    6.85246   0.0201689 -0.219663     1.25139    -0.0705787 
O -0.422265   7.72529   0.257796   0.00476339  -0.995443   -0.137313  
O -2.41255    7.12522  -0.221396  -0.0626438   -0.400151    0.053375  
C -1.78634    4.52102   0.352631  -2.20707     -0.380953    0.170456  
C -1.40039    3.22364   0.366565   0.33212     -1.6032      0.183878  
C  2.50561   -0.900605 -0.770537  -0.258373     0.623884    0.702269  
C  2.97977   -2.17056  -0.954378   0.0157158   -0.988462    0.938824  
H  4.36765   -4.20626   1.2463     0.307119    -0.194128   -0.00914536
H  4.33967   -5.96637   0.790491  -1.04131      1.39022    -0.564541  
H  2.98509   -5.16385   1.66001   -0.148529    -0.524311    0.903625  
H  1.66513   -5.23717  -1.56298   -0.382078    -0.246747   -0.564562  
H  3.25852   -4.93252  -2.32645   -0.113505    -0.180153    0.455205  
H  3.01464   -6.33584  -1.17844   -0.0902181    0.643003   -0.35795   
H  0.90941   -3.79357   1.16123    0.167869     0.264364    0.0695151 
H -0.0433747 -1.50418   1.40116    0.58038     -0.195727    0.120742  
H  2.03852    1.43924   1.10926    0.0374867   -0.921761   -0.921276  
H -0.621306   0.790347 -0.302847   0.307549     0.00992444  0.00701168
H  1.85441    3.55283  -0.384699   0.252915    -0.0739633  -0.111225  
H  1.08806    5.94345  -0.463237   0.782717     0.453169   -0.332131  
H -2.84763    4.74565   0.543844   0.679829     0.197012   -0.0795738 
H -2.07735    2.40605   0.568784  -0.363745     0.251663    0.130893  
H  3.04983   -0.052451 -1.21796   -0.492999    -0.492116    0.126813  
H  3.90878   -2.26039  -1.48325   -0.000100838 -0.463015   -0.489091  
36
Energy=-232.228561274 Properties=species:S:1:pos:R:3:forces:R:3
C  0.813749  -5.24527  -1.53715    0.108894  -0.851934  -0.0803825 
N  1.0907    -4.81766  -0.190243   0.761778  -1.76589   -0.435511  
C  1.53473   -5.72522   0.848231  -0.302878   0.033905  -0.188809  
C  1.04322   -3.51203   0.0856813 -0.547028   3.5981     1.12841   
C  1.98799   -2.6201   -0.447667   0.785185  -1.74331   -0.446065  
C  1.95654   -1.28248  -0.292329  -0.21489    1.51736    0.714237  
C  0.906609  -0.713648  0.448916  -0.457423   0.191445  -0.494349  
C  0.835099   0.740247  0.519444  -1.06703    0.44741    0.558509  
C  1.08841    1.66264  -0.433193   2.35309   -0.652715   0.481968  
C  1.48943    3.06553  -0.121262  -2.12423    0.330473  -0.912192  
C  2.63458    3.80404  -0.385089   0.292947   0.0602904 -0.0690807 
C  2.61612    5.19905  -0.327984  -0.372433  -1.24362    0.370303  
C  1.44378    5.84206   0.0053801  0.959834   1.2367    -0.00473396
N  1.4557     7.26874   0.138316   0.103291   1.20553   -0.0940058 
O  2.39846    7.92777  -0.287181  -0.230952  -0.899366   0.0781676 
O  0.505496   7.79653   0.687694  -0.116479  -0.340451   0.0111692 
C  0.305369   5.14862   0.264763  -2.23573    0.291112   0.428023  
C  0.32465    3.79996   0.150302  -0.0653782 -1.11365    0.444134  
C -0.0443955 -1.56762   1.05304   -0.011057   1.19625   -0.324379  
C  0.0317094 -2.92611   0.911234   0.422303  -0.490826  -1.20847   
H  0.454422  -6.27445  -1.42426    0.206077  -0.089799  -0.365307  
H  1.58481   -5.21977  -2.38154   -0.384394   0.13584    1.35134   
H -0.0426691 -4.67045  -1.84813   -0.259147   0.347179  -0.46914   
H  0.70897   -6.41595   0.950963  -0.0250757 -0.759146   0.490842  
H  2.45998   -6.2824    0.58938   -0.365341   0.410277   0.127124  
H  1.65888   -5.17087   1.80159    0.0528548 -0.329531  -0.709531  
H  2.82459   -3.08066  -0.978804  -0.261099   0.138145  -0.0511937 
H  2.76491   -0.616807 -0.614785  -0.413041  -0.401236  -0.155924  
H  0.3665     1.09678   1.45711    0.773768   0.0148997 -0.255955  
H  1.31988    1.38249  -1.45822    0.251062  -0.273953   0.190089  
H  3.55318    3.30476  -0.622914   0.262092  -0.136843  -0.119199  
H  3.46501    5.80983  -0.463672   0.878252   0.237609  -0.30068   
H -0.656798   5.63318   0.494508   0.701187   0.0336293 -0.106531  
H -0.550522   3.181     0.286629  -0.276164   0.394068   0.0992195 
H -0.940131  -1.124     1.51845    0.672166  -0.213463  -0.0617685 
H -0.832529  -3.48577   1.21243    0.144984  -0.514488   0.379668  
36
Energy=-233.243099788 Properties=species:S:1:pos:R:3:forces:R:3
C  6.07973   2.14816  -2.22729   -0.284492     1.14321   -0.532539 
N  5.84964   1.18605  -1.22005    1.81374     -0.403347   0.538716 
C  6.98694   0.484866 -0.665152  -0.084588    -1.03562   -0.449214 
C  4.58762   0.75915  -0.860422  -1.27059     -0.076795   0.436759 
C  3.73483   1.54881  -0.0536637  0.562197    -0.958673  -0.375914 
C  2.50403   1.09474   0.323623  -0.968961     0.323198   0.438994 
C  1.97918  -0.154412 -0.0378148  0.483581     0.409218   0.0178022
C  0.649466 -0.608544  0.262062   0.196259    -0.829543  -0.218192 
C -0.39686   0.126565  0.640974  -1.00688     -0.107007   0.0201625
C -1.76076  -0.370982  0.827159   0.410845     0.47474    0.135956 
C -2.07871  -1.72259   0.984451  -0.0298851   -0.273029  -0.218863 
C -3.38047  -2.11968   1.19842   -0.28478      0.23671    0.329108 
C -4.41995  -1.1703    1.29092    1.39057     -0.810407  -0.592379 
N -5.74265  -1.61641   1.52178    0.283436    -0.170681   0.266548 
O -5.94254  -2.80993   1.58432   -0.0253512   -0.403546  -0.088066 
O -6.59038  -0.778505  1.69335   -0.713572     0.689702   0.0109571
C -4.10202   0.162602  1.09423   -0.195326    -0.0425788  0.303069 
C -2.80493   0.563916  0.91408    0.349607     0.305823   0.107008 
C  2.85748  -0.965385 -0.748456   0.000572101  0.109548  -0.110002 
C  4.0801   -0.501692 -1.18479    0.252424    -0.257298  -0.233705 
H  5.71195   1.82206  -3.18571   -0.0180784   -0.545369  -0.855233 
H  7.11079   2.5237   -2.39127   -0.534454    -0.572505   0.664128 
H  5.44184   2.9817   -1.99677   -0.195953     1.05396    0.118009 
H  6.73552  -0.575501 -0.655092   0.222513    -0.439781  -0.147615 
H  7.93909   0.595948 -1.23585   -0.91322      0.234557   0.418289 
H  7.11371   0.714342  0.386719   0.342796     0.53963    0.258625 
H  4.11305   2.41914   0.407879   0.278016     0.961336   0.0108505
H  1.90149   1.73037   0.968643   0.0832278   -0.0622582 -0.0869291
H  0.493243 -1.67436   0.0603807  0.0802186    0.328222   0.126219 
H -0.316541  1.19045   0.746466   0.173703     0.310492   0.0841341
H -1.28243  -2.459     0.913908  -0.287275     0.0903984  0.120595 
H -3.64419  -3.14686   1.38775    0.104317    -0.153564  -0.120805 
H -4.89831   0.860006  1.15938   -0.479529     0.6135    -0.0011407
H -2.58778   1.63365   0.892021  -0.0171644   -0.384818  -0.205024 
H  2.56272  -1.96763  -0.988407  -0.104973    -0.279202  -0.221947 
H  4.62518  -1.16587  -1.83588    0.387061    -0.0182269  0.0516367
36
Energy=-231.905711329 Properties=species:S:1:pos:R:3:forces:R:3
C -1.35991    4.0158     3.21247  -0.493952   1.06073    0.547679  
N -0.121549   3.35975    3.40545   1.07517   -0.757634  -0.977286  
C  0.942899   3.87031    4.24584  -0.44446    0.012204   0.507071  
C  0.218588   2.29924    2.59065   0.250744  -1.60525   -0.757005  
C -0.348335   1.01449    2.76296   1.11676    0.848739  -0.05539   
C  0.0276563 -0.032353   1.97167   0.018655  -1.49265   -0.672564  
C  0.978518   0.0566972  0.944824 -0.443345   1.64962   -1.99992   
C  1.11038   -0.807615  -0.268606  0.862254  -1.91648    2.32282   
C  1.53236   -0.698604  -1.52909  -0.99035    0.818629  -0.203371  
C  1.80092   -1.77366   -2.50911   0.855984  -0.644127   1.0061    
C  1.18042   -2.1186    -3.71271  -0.314513   0.52126    0.580487  
C  1.6665    -3.15052   -4.48532   0.967926  -0.373597  -0.22483   
C  2.81768   -3.86622   -4.09424  -1.40867    1.34093    0.594269  
N  3.31529   -4.90269   -4.91922  -0.207824  -0.891927  -0.424147  
O  3.01444   -6.04086   -4.63213   0.0407167 -0.0739011  0.292778  
O  3.95347   -4.5968    -5.89355   0.337195   0.352341  -0.331811  
C  3.40223   -3.54418   -2.8814    0.223893  -0.295989  -0.607452  
C  2.94163   -2.49795   -2.12694  -0.0498578  0.164193   0.127597  
C  1.60283    1.2952     0.842594 -0.253203   0.433903   0.18466   
C  1.19587    2.37622    1.59491   0.370981   0.367819   0.133857  
H -2.06003    3.7591     3.98972  -0.721151  -0.549682   0.479914  
H -1.9158     3.9699     2.25336   0.993119  -0.402639   0.273737  
H -1.12851    5.04285    3.42798  -0.218165   1.07594   -0.263749  
H  0.821244   3.34658    5.19379   0.391939  -0.296749   0.441621  
H  1.9978     3.72005    3.91536  -1.04582    0.143288  -0.23277   
H  0.742466   4.90213    4.51104   0.245744   0.452394  -0.359263  
H -0.934794   0.814125   3.61704  -0.833863   0.0214602  0.5096    
H -0.418159  -1.00514    2.16679  -0.0923112  0.0635526 -0.127714  
H  1.0876    -1.80259    0.190247 -0.453616  -0.519295  -0.886906  
H  1.67264    0.261755  -1.98456  -0.131387   0.659442  -0.0311435 
H  0.292906  -1.57126   -4.01943   0.176503  -0.146411  -0.0177075 
H  1.24778   -3.39465   -5.44738  -0.277902   0.0677983 -0.00644266
H  4.26149   -4.09897   -2.60109   0.635664  -0.301147   0.382257  
H  3.51125   -2.20026   -1.24439  -0.387681  -0.177355  -0.206802  
H  2.40165    1.41935    0.138725  0.106941   0.124481  -0.318856  
H  1.65764    3.31791    1.34564   0.0978869  0.266113   0.320675  
36
Energy=-232.072896537 Properties=species:S:1:pos:R:3:forces:R:3
C  4.44712   -1.25289    4.44155   0.933913  -0.038166   0.979638 
N  3.87407   -2.17042    3.53003  -0.337124  -0.306619  -0.780538 
C  4.30658   -3.54955    3.44674  -0.266379   0.126185  -0.269674 
C  3.04235   -1.70557    2.53181  -1.32487    0.505313  -1.12281  
C  1.70549   -1.32297    2.79275   1.00492   -0.862185  -0.54027  
C  0.885279  -0.90088    1.78653  -0.921643   0.513289  -0.437416 
C  1.27096   -0.806392   0.441615  1.04316    1.23296    1.6577   
C  0.500493  -0.0327787 -0.526605 -1.12155   -0.861695  -1.81375  
C  0.372718   1.24488   -0.887178  1.13905    0.97822    0.289613 
C -0.336455   1.97343   -1.97153  -1.12219   -2.31855   -0.292903 
C  0.229741   2.70595   -3.01819   0.33762    0.0831073  0.668859 
C -0.531923   3.09514   -4.09822  -0.765832  -0.162957  -0.254916 
C -1.89463    2.74086   -4.18702   1.83755    0.0984397  0.992354 
N -2.62199    3.13842   -5.33399  -0.95989   -0.247088  -0.397812 
O -2.99982    2.28822   -6.11036   0.180106  -0.228343   0.0781136
O -2.8831     4.30978   -5.43364   0.138337   0.716251  -0.0924583
C -2.45676    2.04978   -3.12739  -0.216258   0.104862  -0.702158 
C -1.69539    1.63299   -2.06789   0.160172  -0.13747    0.221626 
C  2.55309   -1.27452    0.174957 -0.297567   0.312721  -0.143973 
C  3.41206   -1.6505     1.18541   0.300746  -0.29332    0.0907718
H  3.93876   -1.27779    5.39083  -0.727487   0.240538   0.695192 
H  4.60367   -0.183551   4.19053  -0.344853  -0.806248  -0.596816 
H  5.39924   -1.69684    4.66785   1.04312    0.2151     0.202772 
H  3.46594   -4.11183    3.04072  -0.0279603 -0.0285841 -0.331197 
H  5.19452   -3.77084    2.80862  -0.263023   0.346723   0.489056 
H  4.41151   -3.95718    4.44574   0.512864   0.0944994  0.238985 
H  1.2796    -1.52807    3.73621  -0.145946   0.178874   0.964636 
H -0.141997  -0.647055   2.03835   0.12222    0.119765  -0.0296842
H  0.0123132 -0.79949   -1.13888  -0.450595   0.408864  -0.417837 
H  0.917126   2.01908   -0.38353   0.673653   0.0223199  0.894671 
H  1.27904    2.98235   -2.95561  -0.175291  -0.110196  -0.135595 
H -0.106979   3.603     -4.94792   0.230026   0.149169   0.08765  
H -3.48419    1.79997   -3.20911  -0.744464  -0.272986   0.110297 
H -2.15301    0.982087  -1.3203    0.216302   0.378538  -0.1536   
H  2.89179   -1.31556   -0.841194  0.195246   0.164322  -0.316088 
H  4.42183   -1.87272    0.880231  0.143916  -0.315644   0.167569 
36
Energy=-232.533503614 Properties=species:S:1:pos:R:3:forces:R:3
C  4.62089    4.35731  -1.38141    1.01872    0.446876    0.0417264 
N  4.01685    3.41079  -2.24       0.264671   0.133776   -0.290173  
C  4.07726    3.5695   -3.67675   -0.905418   0.638461   -0.116155  
C  3.18405    2.43367  -1.73406   -0.889866  -1.28996     0.549586  
C  3.6922     1.27642  -1.09825   -0.635994   0.69075    -0.891093  
C  2.85486    0.301994 -0.637003  -0.0827719 -0.821535    0.710309  
C  1.45725    0.348155 -0.742071   1.07349    0.540538    0.45272   
C  0.594622  -0.606067 -0.0960674 -1.34619   -0.478997   -0.604654  
C  0.691445  -1.21511   1.08649    1.11914   -0.933441    1.98069   
C -0.115091  -2.24588   1.79752   -1.44159    1.22074    -2.16512   
C -0.0527795 -2.73977   3.10323    0.739425   0.302482   -0.317362  
C -1.05606   -3.54172   3.60159   -0.894713  -0.00139827 -0.154756  
C -2.18328   -3.86169   2.81586    1.70326    0.68944     0.129683  
N -3.21653   -4.65919   3.3627    -0.0624202 -0.770389    0.166393  
O -3.40407   -5.75018   2.86983   -0.0865435 -0.063976   -0.398806  
O -3.80542   -4.24197   4.32671   -0.225099   0.414228    0.495508  
C -2.21759   -3.40123   1.5108    -0.34066   -0.242113    0.204749  
C -1.23848   -2.57711   1.02282   -0.310131  -0.264122    0.00696503
C  0.967919   1.43897  -1.45256   -0.0792126 -0.150545    0.153406  
C  1.79409    2.45835  -1.87507   -0.110725   0.252843   -0.185622  
H  4.98152    3.92107  -0.465     -0.242347  -0.48107     0.576646  
H  4.0895     5.29089  -1.10379   -0.33734   -0.404526   -0.379049  
H  5.52767    4.61689  -1.89638    0.646013   0.759024   -0.2164    
H  3.04913    3.62555  -4.03384   -0.306017   0.344887   -0.364477  
H  4.60266    4.4885   -4.0289    -0.221468  -0.838189    0.582528  
H  4.45367    2.67503  -4.15985    0.653581  -0.151098    0.0218028 
H  4.72744    1.07492  -1.13313    0.948139   0.127233    0.283798  
H  3.30023   -0.580343 -0.182843  -0.0853705  0.104423    0.0100777 
H -0.309568  -0.767252 -0.693985   0.160742  -0.0504158   0.122396  
H  1.50553   -1.00547   1.75188    0.903064   0.575069   -0.127998  
H  0.813222  -2.49715   3.71358   -0.207475  -0.0462373  -0.0102993 
H -1.06556   -3.88187   4.62369    0.252481  -0.0165667   0.0958826 
H -3.06909   -3.65925   0.933665  -0.565708  -0.111096   -0.560245  
H -1.37283   -2.13592   0.0332357  0.100776  -0.413647    0.44254   
H -0.0836412  1.50248  -1.65042   -0.368608   0.135132    0.0529607 
H  1.29705    3.31524  -2.30032    0.162159   0.153424   -0.298154  
36
Energy=-231.94060174 Properties=species:S:1:pos:R:3:forces:R:3
C  5.22007    3.54564  -2.19688   0.819114     0.852152  -0.562897 
N  4.17606    2.81172  -2.80705  -1.16249     -1.0595    -0.0721567
C  3.63471    3.06633  -4.12709   1.05701      1.06881    0.0182316
C  3.46177    1.89714  -2.06031  -0.64366     -1.5287     0.938402 
C  3.98909    0.625081 -1.73554  -1.03613      0.776285  -0.561705 
C  3.25386   -0.281549 -1.02783  -0.40368     -1.44827    1.02052  
C  1.94944   -0.05186  -0.56716  -1.12842      2.00844    1.69081  
C  1.16704   -0.634898  0.577685  1.26236     -2.82722   -1.69267  
C -0.0484322 -0.445067  1.09281  -1.37204      0.850882  -0.644755 
C -1.00245   -1.26919   1.8788    2.26064     -1.21714    0.522773 
C -2.21187   -1.81124   1.4359    0.000138497  0.622487  -0.240274 
C -2.86323   -2.77593   2.17289   0.260516    -0.341013   0.38211  
C -2.31227   -3.25944   3.37831  -0.480266     1.19314   -1.28648  
N -3.0074    -4.2581    4.10033   0.0677387   -0.253005  -0.339349 
O -4.0162    -4.72158   3.61468  -0.325366     0.006285  -0.134017 
O -2.52548   -4.62771   5.1402    0.296569    -0.199908   0.844931 
C -1.13456   -2.68863   3.82951  -0.137241    -0.36293    0.189154 
C -0.467675  -1.75331   3.08359   0.219412     0.0218827 -0.0025693
C  1.4001     1.16024  -0.97108   0.427951     0.59061   -0.429472 
C  2.1471     2.1085   -1.63666  -0.27026      0.37019   -0.327284 
H  6.17774    3.08226  -2.36515   0.784397    -0.652118   0.182386 
H  5.19097    3.84067  -1.12771  -0.759544    -0.481883  -0.584031 
H  5.27488    4.43447  -2.79838   0.18133      1.04423    0.0484958
H  4.3146     3.80788  -4.54608   0.177268    -0.0372095 -0.468524 
H  3.60596    2.20381  -4.83408  -0.0362567    0.339525   0.914217 
H  2.68942    3.59583  -4.0923   -0.630624    -0.310076   0.0156322
H  4.88582    0.301812 -2.1882    0.964382    -0.0454842 -0.0799619
H  3.6968    -1.25535  -0.831257  0.0340931    0.0711893  0.128869 
H  1.64329   -1.61303   0.70989  -0.300354    -0.138642   0.818546 
H -0.597008   0.455494  0.899213  0.0533236    0.834188  -0.605123 
H -2.64176   -1.44271   0.508141  0.0703022   -0.183051   0.127429 
H -3.76161   -3.2569    1.82353  -0.134942     0.146103  -0.121034 
H -0.740724  -3.05964   4.74162   0.38868     -0.177399   0.663552 
H  0.51933   -1.42678   3.417    -0.430191     0.0576866 -0.134537 
H  0.377324   1.37405  -0.731967 -0.154469     0.205709   0.13842  
H  1.66436    3.06053  -1.78746   0.0807097    0.20376   -0.357637 
36
Energy=-232.610160966 Properties=species:S:1:pos:R:3:forces:R:3
C -0.254235  -2.36921    -4.99468  -0.665683   -0.342999   -1.18964  
N  0.187097  -2.98642    -3.80074   0.527772    0.152873    1.29248  
C  0.19708   -4.422      -3.60768   0.339157    0.0745198  -0.206164 
C  0.421438  -2.21439    -2.68123   0.555329    0.899581    1.23739  
C  1.57569   -1.40503    -2.5616   -0.854338   -0.792329    0.341682 
C  1.81021   -0.676652   -1.43117   0.59351     0.834622    0.568547 
C  0.961295  -0.656941   -0.315183  0.0907666  -0.571357   -0.625841 
C  1.124      0.153288    0.860665 -0.175102    0.661647    0.888288 
C  2.01153    1.13437     1.02958   0.324167    1.10789    -0.57375  
C  2.22918    2.15973     2.07625  -0.919062   -1.25083     1.41139  
C  1.58716    3.39963     2.13229   0.181144   -0.0844655  -0.491263 
C  1.6538     4.17663     3.26801   0.284772   -0.0570455   0.700393 
C  2.34861    3.72812     4.41102  -0.589101   -0.0634003  -1.79949  
N  2.35491    4.54721     5.56509   0.484056   -0.247774    0.682541 
O  2.11451    4.04078     6.63938  -0.122502   -0.292345    0.0353323
O  2.67382    5.69886     5.41618  -0.0859056   0.795756   -0.238424 
C  3.01475    2.51711     4.33295  -0.252137    0.331279    0.520415 
C  2.92354    1.72734     3.21765  -0.0261575  -0.308353   -0.429833 
C -0.120374  -1.52716    -0.397789 -0.0169874   0.174805   -0.16247  
C -0.401764  -2.22599    -1.5522   -0.3242     -0.231773   -0.0408774
H  0.329812  -2.7136     -5.83161   0.767211   -0.00145912 -0.609809 
H -0.349384  -1.26903    -5.10217   0.320211   -0.740423    0.931656 
H -1.21475   -2.81726    -5.17214  -1.21557     0.191733   -0.484485 
H  1.22785   -4.67532    -3.36063   0.229285   -0.223277    0.410216 
H -0.451859  -4.84899    -2.80695   0.104353    0.568856   -0.654808 
H  0.0470417 -4.91702    -4.56036  -0.554898   -0.0421394  -0.0875099
H  2.35097   -1.49503    -3.27181   0.417617    0.180321   -0.890266 
H  2.72784   -0.0948333  -1.38044  -0.109559   -0.0512156  -0.0429729
H  0.366318  -0.00474175  1.63654   0.327161   -0.0362728  -0.160851 
H  2.70258    1.39524     0.252516  0.314236   -0.385      -0.774146 
H  1.05048    3.75101     1.25487  -0.00539524 -0.070394    0.25095  
H  1.11528    5.10492     3.3616   -0.0237007   0.124823   -0.224409 
H  3.53814    2.20118     5.19953   0.421763   -0.383118    0.551215 
H  3.35807    0.726289    3.24995  -0.0513851   0.406641   -0.169969 
H -0.768838  -1.63397     0.448998 -0.304893    0.0303609   0.205154 
H -1.33273   -2.76955    -1.55281   0.0140652  -0.359741   -0.170674 
36
Energy=-232.553133807 Properties=species:S:1:pos:R:3:forces:R:3
C  1.75285   -5.39242   2.20979   0.670604   -0.528626  -0.512819  
N  1.02901   -4.22845   2.54835  -0.920813   -0.018453   1.26592   
C  0.0482881 -4.27609   3.61342   0.0961919   0.290922   0.329745  
C  1.04243   -3.08288   1.77909   0.440639    1.23095   -0.836095  
C  2.14656   -2.19825   1.77773  -1.29369    -0.446321   0.0805995 
C  2.12741   -1.05023   1.03943   0.399127    1.45578   -0.696927  
C  1.05105   -0.646732  0.236243 -0.833766   -0.960996   0.344474  
C  0.840169   0.483569 -0.651188  1.59075     0.783913  -0.507804  
C  1.36638    1.68485  -0.40876  -0.839307    0.533741   0.285879  
C  1.3018     2.88207  -1.26957   0.716181   -0.282935  -0.908357  
C  0.467452   4.0021   -1.22419  -0.143124   -0.662613   0.363258  
C  0.614938   5.02755  -2.13236   0.679765    0.31359   -0.516513  
C  1.6285     4.98471  -3.11278  -1.10376    -0.768409   1.54784   
N  1.75845    6.08058  -3.99873   0.657067    0.155142  -0.738787  
O  2.80109    6.69784  -4.01471   0.148952   -0.0826928  0.257991  
O  0.835552   6.29197  -4.74288  -0.720133    0.231608  -0.198206  
C  2.42439    3.85378  -3.17564   0.231051    0.774213  -0.110326  
C  2.30221    2.84764  -2.2544   -0.00223909 -0.17565    0.208384  
C -0.0680938 -1.46846   0.316098  0.272438   -0.561991   0.0530389 
C -0.0452103 -2.65859   1.01128  -0.345102   -0.397977   0.0793324 
H  1.21879   -5.9881    1.4886   -0.663932   -0.744341  -0.408837  
H  2.08328   -6.08282   3.01302  -0.350836    0.840347  -0.00957422
H  2.61599   -5.06609   1.65903   0.843328    0.143097  -0.087741  
H  0.389601  -3.55277   4.35369  -0.259216    0.472566   0.288804  
H -1.01012   -4.02497   3.3658    0.725909   -0.39734   -0.163482  
H  0.130126  -5.21988   4.1404   -0.327468   -0.343231  -0.302861  
H  2.92042   -2.32985   2.48297   0.842323   -0.426865   0.320879  
H  2.99098   -0.391495  1.09818  -0.0197933  -0.072343  -0.079425  
H  0.428581   0.285133 -1.64731  -0.262402    0.0120192  0.634607  
H  1.87471    1.89062   0.512488  0.0917356  -0.119066   0.511029  
H -0.315606   4.041    -0.471425  0.158093    0.0723134 -0.15356   
H  0.0295402  5.93034  -2.07979  -0.255971   -0.0551145  0.101487  
H  3.17501    3.83689  -3.92464   0.602764   -0.182446  -0.488746  
H  3.03449    2.03794  -2.26553  -0.451629    0.143074  -0.0636148 
H -0.962195  -1.18264  -0.201442 -0.244842   -0.0245411 -0.233398  
H -0.919744  -3.27934   0.901649 -0.1289     -0.201334   0.343805  
36
Energy=-232.877730586 Properties=species:S:1:pos:R:3:forces:R:3
C  6.50081   2.38197  -0.0226992   0.514158   0.929261   -0.4786   
N  5.5765    2.10576   1.00969     0.268029  -0.41693     0.652116 
C  5.97022   2.28352   2.39058    -0.0800017 -0.828113    0.17119  
C  4.38865   1.45239   0.752009   -1.44908   -0.706309   -0.320533 
C  3.27733   2.12063   0.18623     0.714046  -0.735389    0.823923 
C  2.09769   1.46772  -0.0272088  -1.3371    -0.189599   -0.418936 
C  1.87638   0.117647  0.280662    0.87288    0.0216959   0.431655 
C  0.706977 -0.700464  0.0679005  -0.663436  -0.0352966  -0.987964 
C -0.491913 -0.206638 -0.244442   -0.925045   0.182817    0.914966 
C -1.75176  -0.941995 -0.4853      0.676559  -0.622116   -1.11995  
C -2.93655  -1.02682   0.250734    0.539824   0.283213    0.327957 
C -4.00769  -1.7542   -0.220056   -0.211125   0.00282253 -0.708781 
C -3.94452  -2.40851  -1.46836     0.5363     0.696165    1.68275  
N -5.07203  -3.13534  -1.91816    -0.219675   0.312394   -0.13308  
O -6.14131  -2.93003  -1.38635    -0.161058   0.0343641   0.297512 
O -4.91084  -3.88594  -2.84596     0.13829   -0.624341   -0.636071 
C -2.75366  -2.35224  -2.17199    -0.457364  -0.0648674  -0.266643 
C -1.69845  -1.6034   -1.72287     0.0728997  0.00232832 -0.104257 
C  2.93802  -0.508676  0.924667    0.319244   0.140066   -0.272012 
C  4.15331   0.118812  1.09652     0.347637  -0.202068    0.166183 
H  6.05734   2.35968  -1.00403    -0.500197  -0.451752   -0.305958 
H  7.44946   1.81022  -0.0873546  -0.458914  -0.154562    0.47502  
H  6.73384   3.42242   0.111422    0.870721   0.845554   -0.0345434
H  5.32321   1.64712   2.99396     0.0805547 -0.295554    0.110884 
H  7.02471   2.0139    2.63545    -0.629843   0.324478   -0.456491 
H  5.71555   3.28079   2.7308      0.425305   0.577413   -0.0545962
H  3.29563   3.17116   0.0883199   0.259733   0.841112   -0.467079 
H  1.26649   2.03704  -0.437242    0.116598  -0.0470387  -0.0374675
H  0.857784 -1.78416   0.00544092 -0.0257409  0.426065    0.467288 
H -0.657059  0.851173 -0.300902    0.139923   0.522565    0.240275 
H -2.99146  -0.525244  1.21341    -0.0592298 -0.103008   -0.183265 
H -4.95362  -1.78275   0.29462     0.0239529 -0.0187161   0.239122 
H -2.72328  -2.85727  -3.10405     0.155301  -0.338328   -0.699174 
H -0.828656 -1.48499  -2.37203    -0.204007  -0.150565    0.393195 
H  2.8167   -1.51628   1.26959     0.0501612 -0.345304    0.0134285
H  4.94525  -0.498459  1.4889      0.259704   0.187541    0.277945 
36
Energy=-231.934232221 Properties=species:S:1:pos:R:3:forces:R:3
C  4.72062   4.16593   -1.69609    0.542647   0.809428   -0.861628 
N  4.98818   3.09016   -0.817452  -0.187907  -0.45958     1.09372  
C  6.34089   2.70773   -0.473992  -0.286069  -0.49047    -0.211892 
C  3.95908   2.26739   -0.407254  -1.20808   -0.759278    0.728649 
C  3.01045   2.68339    0.556449   1.01563   -0.847154   -0.421232 
C  2.02103   1.84285    0.978265  -1.16174   -0.424954    0.725242 
C  1.85045   0.530208   0.515302  -0.502487   0.59194    -2.44354  
C  0.577496 -0.23041    0.562938   0.29957   -0.819142    2.53856  
C -0.247303 -0.879802  -0.259712   0.252405  -0.502587   -1.84277  
C -1.38143  -1.82973   -0.0969006  0.592937   0.799284    2.60205  
C -1.60117  -3.05365   -0.734414   0.342798   0.608292   -0.487349 
C -2.55922  -3.92787   -0.269742  -0.304295  -0.106675    0.801013 
C -3.32279  -3.62121    0.876247   1.35498    0.386362   -1.58785  
N -4.27841  -4.56448    1.32266   -0.278321  -0.358575    0.826231 
O -3.89139  -5.59544    1.82831    0.304036  -0.0808573  -0.254274 
O -5.4374   -4.25272    1.22396   -0.668839   0.253457   -0.149836 
C -3.12632  -2.38989    1.47762   -0.431016  -0.489399    0.142868 
C -2.15257  -1.53264    1.03842    0.0532485  0.0647387   0.0748652
C  2.84069   0.0932913 -0.357988  -0.106934   0.194942   -0.204459 
C  3.81268   0.945678  -0.836387   0.527094  -0.126405   -0.0859073
H  5.37301   4.9935    -1.47321    0.262841   0.70376     0.482114 
H  3.70418   4.58841   -1.8353     0.426415  -0.898572    0.659789 
H  5.08471   3.82314   -2.64728   -0.14016    0.0233059  -1.36003  
H  6.27439   1.79514    0.117996  -0.0589078 -0.228205   -0.192387 
H  7.02902   2.50156   -1.32756   -0.501713   0.39829     0.332251 
H  6.76222   3.42073    0.225483   0.363838   0.566219   -0.199595 
H  3.16547   3.58322    1.08544   -0.033805   0.983933    0.0946297
H  1.33651   2.20379    1.74266   -0.0754185  0.0206479  -0.160635 
H  0.499704 -0.422424   1.6391    -0.955275  -0.192289    0.105449 
H -0.138998 -0.805856  -1.32377    0.755254   0.544334   -0.69971  
H -1.01639  -3.29569   -1.61804   -0.0885597 -0.0694771   0.196475 
H -2.70432  -4.90402   -0.701672   0.0867745  0.00320204 -0.266782 
H -3.71562  -2.17451    2.33263   -0.361123   0.324412    0.638152 
H -1.94825  -0.632228   1.62107   -0.128356  -0.259586   -0.382865 
H  2.82944  -0.92567   -0.690486  -0.110701  -0.25514    -0.270331 
H  4.45044   0.54064   -1.60539    0.40923    0.0917988   0.041022 
36
Energy=-232.938546096 Properties=species:S:1:pos:R:3:forces:R:3
C  6.32733  -1.62908  -2.18613    0.191328  -0.401391  -0.791151 
N  5.87298  -1.3703   -0.873033   0.883152   0.155973   0.724114 
C  6.75663  -1.56961   0.255102  -0.48759   -0.437057   0.360264 
C  4.55291  -1.05993  -0.617355  -1.3382     0.742631   0.203507 
C  4.00906   0.206468 -0.936941   0.269518  -1.0721     0.698822 
C  2.71093   0.509273 -0.642709  -1.26907    0.775865   0.0842375
C  1.81745  -0.372387 -0.0175341  0.806876  -0.716888   0.224719 
C  0.420037 -0.221377  0.318899  -0.616149   0.658231  -0.659984 
C -0.182902  0.964849  0.408845  -0.306106  -0.227177   0.744735 
C -1.61454   1.18026   0.663049  -0.36726    0.214331  -0.739895 
C -2.33257   0.977945  1.84464    0.433925  -0.395943  -0.0669614
C -3.6846    1.23675   1.90035   -0.372942   0.594443  -0.290281 
C -4.37173   1.73767   0.774601   1.28104   -0.680175   0.892782 
N -5.75172   2.0328    0.881748  -0.159419  -0.475686  -0.510655 
O -6.36798   2.2537   -0.137949  -0.0419666  0.267823  -0.328356 
O -6.25234   1.9729    1.97535   -0.327701   0.153551   0.768775 
C -3.66098   1.89721  -0.40259   -0.319911   0.320613   0.105063 
C -2.31085   1.67229  -0.452716   0.306841   0.175697  -0.0583858
C  2.38209  -1.57901   0.381663   0.290317  -0.105568  -0.444187 
C  3.67352  -1.92204   0.0429024  0.262055  -0.432997   0.0661615
H  7.23126  -2.21338  -2.14534    0.6508    -0.0228923  0.173243 
H  6.50899  -0.809084 -2.91113   -0.248355   0.12763    0.65229  
H  5.61775  -2.31471  -2.61184   -0.639389  -0.259735  -0.831893 
H  6.13029  -1.78591   1.12032   -0.0772581 -0.299804   0.12003  
H  7.48734  -2.40671   0.155352  -0.491022   0.687957  -0.25688  
H  7.23905  -0.638904  0.531162   0.663754   0.240745  -0.192345 
H  4.65016   0.986215 -1.2444     0.534379   0.483228  -0.683125 
H  2.35286   1.50775  -0.883464   0.0190391 -0.104691  -0.0680407
H -0.200752 -1.1245    0.325095   0.448391   0.269601   0.343768 
H  0.370674  1.87658   0.300541   0.284332   0.25449   -0.0493312
H -1.80904   0.59186   2.71539   -0.149734   0.100413  -0.141688 
H -4.24872   1.15205   2.81418    0.0613988 -0.172746   0.136055 
H -4.1969    2.26683  -1.23977   -0.273329   0.248146  -0.693541 
H -1.77159   1.93403  -1.36522   -0.132605  -0.321951   0.298074 
H  1.78701  -2.27249   0.941938  -0.168236  -0.29151    0.0610717
H  3.96799  -2.92947   0.288896   0.399107  -0.0530573  0.148991 
36
Energy=-232.7679779 Properties=species:S:1:pos:R:3:forces:R:3
C  1.15704   -4.56115  -2.18581  -0.217108  -1.42866    3.10776  
N  0.0374857 -3.83346  -2.68234   0.923809  -1.39611    0.0126205
C  0.372899  -3.80876  -4.04909  -1.7537     1.29211   -2.21691  
C -0.352606  -2.70225  -2.00978  -0.150178   0.995089  -0.0554224
C  0.448023  -2.04571  -1.04832  -0.500575  -0.769213  -0.305195 
C -0.0573544 -1.04546  -0.28211  -1.07997    0.82259   -0.86057  
C -1.32295   -0.487717 -0.596869  1.11214   -0.0822093  1.1512   
C -1.88149    0.608446  0.141182 -0.724792   0.355554   0.1859   
C -1.31138    1.27494   1.15555   0.196873   0.766088   0.403357 
C -1.87564    2.42865   1.84546  -0.609252  -0.301284  -0.0455405
C -3.27941    2.57459   1.9707    0.0106954  0.666614   0.522351 
C -3.80915    3.63175   2.69344  -0.0711828  0.0594935  0.1378   
C -2.93156    4.50974   3.34171   0.434758  -0.161993  -0.359936 
N -3.47485    5.56712   4.12083  -0.570093  -0.622669  -0.0305827
O -4.66757    5.52155   4.32439  -0.7233     0.133078   0.0966742
O -2.75627    6.41828   4.5661    0.88761    0.695345   0.231203 
C -1.53748    4.39431   3.23538  -0.517605  -0.566861  -1.15403  
C -1.01199    3.37267   2.43851  -0.529211   0.402776   0.660801 
C -2.05413   -1.10406  -1.57816  -1.2409     0.337821  -0.304048 
C -1.62765   -2.17188  -2.29542   1.56713   -0.787392   0.786268 
H  0.887797  -5.59023  -1.84749  -0.0664553  0.45883   -0.345878 
H  1.46968   -4.03706  -1.29716   0.661805  -0.504731   0.462766 
H  1.96641   -4.64494  -2.87409   0.680308  -0.204815  -0.0294569
H  0.0615709 -4.69635  -4.61386  -0.0312011 -0.0178567  0.31774  
H -0.141653  -2.9458   -4.4717    0.0266278  0.0991347 -0.641245 
H  1.4441    -3.70679  -4.13256   0.209486   0.54652   -0.924838 
H  1.43742   -2.40372  -0.844274  0.248162   0.137866   0.144767 
H  0.526918  -0.595561  0.468028  0.577597   0.346198   0.686024 
H -2.89945    0.932098 -0.145924  0.662489  -0.237436  -0.0279977
H -0.324367   1.08154   1.54821   0.185946  -0.366332  -0.377068 
H -4.01814    1.88225   1.59195   0.48489   -0.176419  -0.286625 
H -4.90151    3.80498   2.79007   0.955893  -0.236767  -0.0553846
H -0.943159   5.1796    3.65809   0.272271  -0.0446872  0.243899 
H  0.0696373  3.30924   2.32535  -0.380401  -0.145424  -0.0440069
H -3.05756   -0.761503 -1.73695  -0.381705   0.253696  -0.19002  
H -2.27973   -2.73476  -2.89568  -0.550867  -0.317948  -0.89638  
36
Energy=-232.793916529 Properties=species:S:1:pos:R:3:forces:R:3
C  2.79354   2.55045   -3.11325  -2.83698     1.32362    -0.104801 
N  2.93982   1.52328   -2.13596   0.425168    1.8316      0.300124 
C  3.93837   0.735167  -2.73843   1.14264    -2.19198     0.637481 
C  1.80819   0.968792  -1.59184  -0.616182   -0.76928     0.273914 
C  0.521713  1.09133   -2.16317   1.12339     0.612054    0.203425 
C -0.584681  0.684678  -1.48974   0.241994   -1.26978     1.25367  
C -0.445818 -0.0821621 -0.304591 -0.368757    0.96176    -1.37721  
C -1.58728  -0.636535   0.368324 -0.978826   -0.548869    0.907259 
C -2.61489   0.0705811  0.860443 -0.734434    0.0407124  -0.187059 
C -3.79428  -0.465552   1.52922   0.33197    -0.654554    0.327459 
C -3.72493  -1.72105    2.18226  -0.770126    0.0305583   0.365151 
C -4.81729  -2.20254    2.88615  -0.0189757   0.00413288  0.137759 
C -5.95986  -1.39895    2.98651   0.76898    -0.187782   -0.0234595
N -7.03788  -1.88303    3.77738  -0.552311    0.6241     -0.782875 
O -8.07524  -1.27171    3.64989  -0.830872    0.373182    0.204917 
O -6.92102  -2.85825    4.46615   0.535461   -0.714089    0.480763 
C -6.06123  -0.15299    2.34978   0.825694   -0.789414   -0.662805 
C -4.98456   0.289373   1.57519  -0.378165   -0.409912    0.689164 
C  0.819874 -0.241227   0.195554  0.0366564  -0.778684    1.08177  
C  1.94226   0.24001   -0.392035 -0.401367    1.36132    -1.46627  
H  1.94483   3.24587   -2.90824   0.558161   -0.249187    0.236432 
H  2.51843   2.01388   -4.00686  -0.277322    0.407099   -1.19079  
H  3.66464   3.13997   -3.28498   0.693998    0.225876    0.214543 
H  4.90679   0.741062  -2.22283  -0.115016    0.131894    0.118176 
H  3.56225  -0.28784   -2.73222   0.414858   -0.437126   -0.280738 
H  4.08343   1.09402   -3.74591   0.499918   -0.629387   -0.341047 
H  0.399541  1.60355   -3.09667  -0.00799437  0.161346   -0.219378 
H -1.54406   0.826026  -1.8973   -0.940709    0.142354   -0.378211 
H -1.61068  -1.7268     0.553284  0.252407    0.630252   -0.198803 
H -2.73801   1.13851    0.759719  0.580199    0.175228   -0.375309 
H -2.84739  -2.34948    2.2415    0.141962    0.369004   -0.416831 
H -4.82022  -3.19464    3.38448   0.0730081   0.890329   -0.378471 
H -7.01353   0.338018   2.37391  -0.0433762   0.351011    0.126765 
H -5.08093   1.23862    1.04948   0.206969   -0.324935    0.140992 
H  0.918321 -0.71596    1.15179   0.0459512  -0.373995    0.336633 
H  2.8637    0.270117   0.110352  0.972026   -0.318457    0.347654 
36
Energy=-232.288421252 Properties=species:S:1:pos:R:3:forces:R:3
C -5.50695   -1.60087  -3.36253    2.58472     0.356691  -1.60013   
N -5.40575   -1.47972  -1.94573   -0.0320109  -1.6373    -1.04858   
C -6.60418   -0.804318 -1.64769   -1.09467     0.855737   2.20033   
C -4.20326   -1.09245  -1.4089     0.721603    0.611782   0.701363  
C -3.17379   -0.474959 -2.15412   -1.02972    -0.812066   0.0175867 
C -1.94092   -0.283364 -1.61906   -0.0319438   0.315749   1.91348   
C -1.73658   -0.485826 -0.230121  -0.325285   -0.0437876 -2.05515   
C -0.430056  -0.275443  0.33077    1.55049     0.582201   0.900347  
C  0.0842765  0.911718  0.683321  -0.050673   -0.874775  -0.511377  
C  1.39446    1.06096   1.31395    0.84362     0.328434   0.30001   
C  2.62803    0.825134  0.658011  -0.174828    0.298329   0.46611   
C  3.8241     1.10142   1.30115    0.269613    0.118818   0.422987  
C  3.78398    1.67079   2.58002   -0.675391   -0.630652  -0.569196  
N  5.02613    1.99061   3.19329    0.00474565  0.864456   0.737559  
O  5.21113    3.16447   3.42548   -0.00623361  0.494214  -0.00696115
O  5.79241    1.1221    3.50572    0.348208   -0.871382  -0.213324  
C  2.57981    1.91402   3.25747    0.226003   -0.845603  -0.831265  
C  1.38027    1.5578    2.63369    0.937458    0.264566  -0.0586635 
C -2.77289   -1.02679   0.484612   0.587621   -0.258945   1.23269   
C -3.98665   -1.33069  -0.0359695 -0.0833768   0.0844536 -2.12112   
H -4.52338   -1.75184  -3.86826   -0.529404   -0.369415   0.40896   
H -5.84484   -0.625241 -3.67252    0.0249068   0.364758  -1.34099   
H -6.17333   -2.3554   -3.71246   -0.538742   -0.613884   0.131309  
H -7.27881   -1.33471  -0.964133   0.153888   -0.118559   0.017914  
H -6.31374    0.132108 -1.17146   -0.522504    0.43847    0.163589  
H -7.12531   -0.627488 -2.57613   -0.748462    0.389763   0.435506  
H -3.32969   -0.244217 -3.1891    -0.0296947   0.0561553 -0.25721   
H -1.16328    0.128875 -2.1951     0.781756    0.35444   -0.568854  
H  0.198829  -1.16165   0.53711   -0.457124    0.379887  -0.120298  
H -0.406791   1.86432   0.552241  -0.413181   -0.143605  -0.0741842 
H  2.7411     0.489837 -0.363406  -0.626626   -0.145872   0.0686992 
H  4.81381    0.901198  0.839664  -0.913837    0.177569   0.289985  
H  2.6433     2.23334   4.27853   -0.209539    0.305695   0.148356  
H  0.448928   1.71079   3.17769    0.23453    -0.0996109 -0.357419  
H -2.58429   -1.29261   1.50599    0.0553696   0.0475641  0.511666  
H -4.68416   -1.9173    0.485316  -0.831289   -0.224277   0.666272  
36
Energy=-232.232316389 Properties=species:S:1:pos:R:3:forces:R:3
C -4.02547  -0.341277   -4.97941  -0.346269  -2.12798    0.381974  
N -2.98968   0.499898   -4.47612  -1.30358    0.375681   0.461509  
C -2.13067   0.617679   -5.58511   1.97248    0.864452  -0.317169  
C -2.50288   0.228037   -3.22183   0.873136  -0.165886   0.780961  
C -2.68886  -1.00553    -2.55836  -0.388358   0.859801  -0.574896  
C -2.34965  -1.15586    -1.25248   1.29643    1.05481    0.221512  
C -1.58879  -0.150876   -0.602112 -1.16096   -1.90326    0.107284  
C -1.19245  -0.416795    0.758209  0.587443   0.504989   1.41155   
C -0.39714   0.42299     1.43675   1.06609    0.882473   0.206933  
C  0.151337  0.44373     2.80647  -1.21933   -1.68224    0.887732  
C -0.830371  0.542614    3.82335   0.614223  -0.388826   0.582994  
C -0.482046  0.348252    5.15054   0.324335   0.0509427  0.466164  
C  0.838728 -0.00469914  5.45431  -0.41581    0.568954  -0.905503  
N  1.1564   -0.245238    6.81901   0.71116   -0.85927    0.329786  
O  1.33213  -1.40365     7.12445  -0.0429111 -0.45634    0.00756879
O  1.29528   0.671601    7.58008  -0.237623   0.865795   0.22719   
C  1.83452  -0.108039    4.47155  -1.0749     0.86218   -0.00157452
C  1.49254   0.168392    3.14433  -0.36751   -0.0525816  0.343247  
C -1.36672   1.0127     -1.29073   0.65671    0.985483   0.808393  
C -1.78042   1.24266    -2.5606   -1.27024   -1.42504   -0.482989  
H -4.1746   -1.26222    -4.36657  -0.243959   0.75771   -0.441493  
H -3.62566  -0.681896   -5.92082  -0.913888  -0.706864  -0.575723  
H -4.97838   0.11438    -5.12141  -0.562811   0.673824   0.03716   
H -1.25306   1.25973    -5.43923  -0.19394    0.0225634  0.249836  
H -1.7759   -0.391985   -5.79191   0.614288  -0.125585  -0.643935  
H -2.70819   1.00741    -6.40937   0.117662   0.234022  -0.387659  
H -3.1972   -1.80719    -3.05601  -0.0433768 -0.260822   0.0435516 
H -2.53843  -2.05988    -0.748893 -0.220687  -0.872102   0.478207  
H -1.53614  -1.31448     1.30545   0.101681   0.479551  -0.708785  
H  0.015007  1.34057     1.04437  -0.208648   0.0920101 -1.10329   
H -1.88677   0.704896    3.6615    0.223046   0.127489  -0.589088  
H -1.20979   0.448981    5.98291   0.535781  -0.108857  -0.782201  
H  2.84236  -0.258513    4.80348   0.240729  -0.273217  -0.194132  
H  2.27609   0.12638     2.38866  -0.404514  -0.019696   0.105265  
H -0.89732   1.81885    -0.76231   0.305366   0.304423   0.106992  
H -1.76588   2.20297    -2.98481   0.378755   0.86142   -0.537369  
36
Energy=-232.145693011 Properties=species:S:1:pos:R:3:forces:R:3
C  1.28977   0.335621  -5.04363  -1.32369   -3.43511  -0.259797 
N  0.597335  1.37426   -4.35706   0.66828   -0.936603 -1.69817  
C  1.4908    2.43563   -4.59509  -0.232611   3.26367   0.266794 
C  0.108596  1.11778   -3.10029  -0.019777   0.148467  0.995331 
C  0.503392  0.0109927 -2.31568  -0.479535   0.390896 -0.786346 
C -0.145317 -0.297057  -1.16361  -0.522262   1.34409   0.704004 
C -1.07428   0.621405  -0.611017  0.512986  -1.52385   0.0745803
C -1.73948   0.382178   0.637434 -0.621139   0.2298    0.741424 
C -1.69235  -0.736364   1.37556   0.509516  -1.15406   0.946519 
C -2.28228  -1.02125    2.68189  -0.824349   1.26367  -0.241033 
C -2.90397   0.0630968  3.34916  -0.536097  -0.574216  0.790995 
C -3.579    -0.145983   4.54129  -0.187823  -0.142672  0.387268 
C -3.68286  -1.45242    5.035     0.274432  -0.140948 -1.04764  
N -4.43681  -1.67926    6.21868   0.231805   0.395855  0.911735 
O -3.90162  -1.32136    7.24414   0.278264   0.189286  0.42255  
O -5.53458  -2.16099    6.17452  -0.562108  -0.467143 -0.508654 
C -3.07676  -2.54671    4.39997   0.444372   1.2514   -0.189513 
C -2.32983  -2.31507    3.24096  -0.364221   0.257605  0.320012 
C -1.39321   1.72112   -1.36356  -0.913434   0.871125  0.363651 
C -0.844711  2.01056   -2.56854   0.993797  -1.51206  -0.743543 
H  0.64628  -0.214989  -5.77074   0.0912275  0.382595  0.31597  
H  1.54521  -0.382838  -4.2816    0.666345  -0.79164  -0.439677 
H  2.16409   0.658476  -5.56051   0.286833  -0.513863 -0.289507 
H  2.26176   2.22465   -5.34663  -0.413817   0.676527  0.443448 
H  0.876942  3.25608   -4.96671   0.329074   0.757151  0.0749962
H  1.97738   2.69798   -3.66813   0.381618   0.62748   0.353084 
H  1.25751  -0.658275  -2.67914   0.122951  -0.261281  0.162069 
H  0.118452 -1.15203   -0.610484  0.27599   -0.804124  0.458376 
H -2.37873   1.19739    1.02504   0.451537  -0.377862 -0.463032 
H -1.11301  -1.615      1.13442   0.265487   0.110932 -0.8313   
H -2.96016   1.07751    2.97995   0.423323  -0.256109 -0.237883 
H -4.05171   0.678102   5.11577   0.383483  -0.651973 -0.581294 
H -3.09927  -3.48871    4.91057  -0.0902347 -0.34755  -0.215886 
H -1.82718  -3.16009    2.77189  -0.122431   0.370202  0.0112461
H -2.1811    2.3542    -1.00595  -0.229972   0.375397  0.23215  
H -1.24741   2.74593   -3.20053  -0.14782    0.984905 -0.442927 
36
Energy=-232.407821453 Properties=species:S:1:pos:R:3:forces:R:3
C -6.44219   2.13118  -0.89714   -1.99668   -1.20923   -0.257139 
N -5.55347   2.28694   0.206204  -1.90676   -0.0577473 -0.968446 
C -5.6014    3.68418   0.369718   1.10754    1.7509     2.06567  
C -4.36102   1.61118   0.131646   1.32154   -0.0272653  0.123141 
C -3.85431   1.04288  -1.05862   -1.05676    0.332886   0.731304 
C -2.76775   0.229277 -1.03831    1.21438    0.393268   1.42382  
C -1.98671   0.126401  0.141218  -1.39824   -0.0408596 -1.44812  
C -0.835187 -0.735383  0.133759   1.83689   -0.694778   0.351868 
C  0.426795 -0.322423 -0.0534487 -0.36026   -0.574735  -0.904315 
C  1.58047  -1.23908  -0.115366   0.54618    0.065006   0.667748 
C  2.48307  -1.37505  -1.19905    0.0742729  0.048149   0.593462 
C  3.65814  -2.09284  -1.04236    0.249809  -0.314803   0.176065 
C  3.95835  -2.62442   0.218029  -0.641321   0.378354   0.281394 
N  5.19024  -3.30966   0.400756   0.145651  -0.202384  -0.825044 
O  5.56682  -3.96911  -0.542324   0.197854  -0.335615  -0.514683 
O  5.80842  -3.19703   1.42265    0.0481896  0.212037   1.00612  
C  3.08509  -2.50971   1.30999   -0.504583   0.01423   -1.12697  
C  1.86504  -1.85324   1.12181    0.946595  -0.495633  -0.199372 
C -2.46719   0.74054   1.26789    0.921934  -0.424016   0.968775 
C -3.60474   1.47568   1.31414   -1.23875   -0.193236  -1.7436   
H -7.28472   2.86107  -0.839143   0.555385  -0.809265  -0.150179 
H -6.89259   1.1593   -0.775874  -0.270809  -0.734115  -0.49032  
H -5.99932   2.21964  -1.86247    0.286951   0.196981  -0.837746 
H -6.56843   4.13943   0.122115   0.457041  -0.196567   0.357599 
H -5.40745   3.86487   1.42697    0.287746   0.678338   0.151499 
H -4.84133   4.13319  -0.251199   0.393842   0.749327  -0.168751 
H -4.3888    1.16865  -1.97907   -0.088725  -0.074533  -0.197739 
H -2.42608  -0.233039 -1.91922    0.304805  -0.499301  -0.846252 
H -0.97106  -1.81255   0.34516   -0.135753   0.582823  -0.266439 
H  0.722219  0.694699 -0.263125  -0.405321   0.19566   -0.0624185
H  2.37542  -0.906812 -2.16738   -0.581485   0.105515   0.201903 
H  4.37804  -2.25405  -1.87203   -0.64793    0.220383   0.701104 
H  3.33367  -3.05199   2.20033    0.0346224  0.175139   0.367463 
H  1.17144  -1.8001    1.96015    0.147036   0.125851  -0.407474 
H -1.9447    0.566398  2.18774    0.352041   0.0541607  0.370257 
H -4.04284   1.76556   2.22321   -0.196934   0.605072   0.87581  
36
Energy=-232.766480294 Properties=species:S:1:pos:R:3:forces:R:3
C  2.98189     4.02205   -0.316822   2.07521   -1.01257     0.489648 
N  2.11372     3.40318   -1.26225    0.891351   0.911762    0.565905 
C  1.74368     4.51869   -2.03728   -0.760052   0.365824   -1.80926  
C  1.1634      2.54554   -0.766787  -1.2307    -0.445206    0.225302 
C  0.808815    2.47167    0.598958   0.969241   0.22015    -0.778483 
C  0.00196745  1.48197    1.05992   -1.0374    -0.387214   -1.3189   
C -0.684632    0.647515   0.141144   0.703737   0.511952    2.19444  
C -1.59558    -0.320587   0.699089  -0.508317  -0.860293   -0.390853 
C -2.27194    -1.17838   -0.0786755 -0.956569   0.423721    0.388958 
C -3.27907    -2.11494    0.44641   -0.0239945 -0.910129   -0.0707441
C -4.67394    -2.06737    0.202259   0.524662  -0.384285   -0.01229  
C -5.4845     -3.12669    0.578294  -0.0567786 -0.555974    0.164904 
C -4.88925    -4.26057    1.14513    0.532599   1.05573     0.0181116
N -5.73346    -5.35272    1.48469   -0.0451761 -1.01623    -0.436388 
O -6.06216    -6.07733    0.572004  -0.176769  -0.00902863 -0.413029 
O -6.03577    -5.54614    2.62937   -0.0513434  0.252632    0.853791 
C -3.51231    -4.33796    1.40234   -0.773841   1.05263     0.168195 
C -2.71334    -3.23285    1.09372   -0.881548  -0.551272    0.0566052
C -0.370024    0.782334  -1.18561   -0.636726  -1.00776    -0.797267 
C  0.509941    1.68864   -1.67638    1.07138    0.768149    1.52789  
H  3.8259      4.54961   -0.822057  -0.618346  -0.356936    0.171304 
H  3.43522     3.21774    0.239673   0.346231  -0.210117    0.694392 
H  2.51228     4.71453    0.343302  -0.461769   0.665849    0.572024 
H  1.24157     5.3253    -1.48867   -0.100596  -0.04817     0.186504 
H  2.68155     4.91326   -2.42814   -0.274426   0.224649   -0.494444 
H  1.09424     4.18889   -2.83372   -0.260243   0.166591   -0.529497 
H  1.25974     3.14143    1.30381    0.181688   0.147988    0.155786 
H -0.216573    1.40079    2.08566   -0.165919  -0.0883142   0.998384 
H -1.7714     -0.404568   1.78788    0.319547   0.410257   -0.740363 
H -2.20523    -1.22483   -1.15532    0.122665   0.263433   -0.0159455
H -5.19184    -1.27817   -0.324476   0.536698   0.314152    0.104735 
H -6.58577    -3.11898    0.437829   0.975395   0.0941706   0.0203299
H -3.15945    -5.18782    1.95169    0.320343  -0.218938   -0.100783 
H -1.65115    -3.27998    1.33095   -0.356086   0.172714   -0.219649 
H -0.795614    0.0749973 -1.86971   -0.241901  -0.123402   -0.352603 
H  0.871008    1.63636   -2.66089    0.0477466  0.163495   -1.07671  
36
Energy=-232.365340166 Properties=species:S:1:pos:R:3:forces:R:3
C -3.97641   -3.06063    3.75675   -1.02471    1.34819     0.860434 
N -2.70164   -3.30905    3.16717   -1.42996    0.350457    0.181132 
C -1.98402   -3.86932    4.24089    2.02099   -1.16329     0.192034 
C -2.16056   -2.30705    2.40076    0.928469   0.99584    -0.473255 
C -2.58871   -0.961514   2.45237   -0.233043  -1.22879    -0.102549 
C -2.1504    -0.0523732  1.54444    1.69456   -0.369318   -0.700669 
C -1.07836   -0.383802   0.676811  -1.5605     0.500151    1.36874  
C -0.506758   0.605407  -0.19545    0.501646   1.08293    -1.43542  
C -1.05818    1.0052    -1.35056    0.750929  -0.584742   -0.444466 
C -0.363647   1.8557    -2.33702   -0.471487   0.849856    0.142086 
C -0.184186   1.56295   -3.71166   -0.174155   0.431097    0.236397 
C  0.26033    2.54559   -4.58194    0.09398    0.156442    0.0144855
C  0.467964   3.83886   -4.08634   -0.173521  -0.824465   -0.0526396
N  0.856026   4.84175   -5.01667    0.236271   0.595569    0.962764 
O  0.870459   5.9696    -4.5764    -0.0551184  0.846734    0.0429495
O  1.19857    4.55839   -6.13089    0.0274526 -0.604944   -0.807952 
C  0.30195    4.16045   -2.73093    0.418797  -1.15663    -0.191699 
C -0.069035   3.14417   -1.84525    0.402177   0.618089   -0.96702  
C -0.637285  -1.68098    0.690981   0.986508  -0.00856181 -0.991404 
C -1.12143   -2.64623    1.50981   -1.85097    0.550256    0.959783 
H -4.13803   -1.98024    3.98602   -0.157755  -0.69141    -0.0785989
H -3.9014    -3.55132    4.71368   -1.33555   -0.139228    0.161796 
H -4.82901   -3.41225    3.22265   -0.452531  -0.309972   -0.721346 
H -2.30134   -3.53273    5.23574    0.508246   0.189622   -0.0534551
H -2.16681   -4.94193    4.17651    0.381445  -0.329309    0.355351 
H -0.936056  -3.64166    4.11932    0.612665  -0.277102    0.0627875
H -3.34704   -0.669792   3.15134   -0.130966   0.204545    0.0309457
H -2.51233    0.935241   1.55518   -0.36925    0.962467   -0.0155953
H  0.481434   1.03739    0.0501214 -0.46392   -0.500371   -0.0390481
H -2.01636    0.679002  -1.72641   -0.076569  -0.406218    0.284851 
H -0.423902   0.623275  -4.18921   -0.0358207 -0.218058    0.600036 
H  0.447418   2.35318   -5.65923   -0.243678   0.125953    0.943246 
H  0.602507   5.13949   -2.41517   -0.243621   0.252755    0.174203 
H -0.158606   3.38725   -0.787126  -0.0790318 -0.249095   -0.371304 
H  0.0886125 -1.96515   -0.0450644  0.473334  -0.0534311  -0.213186 
H -0.901848  -3.66227    1.36214    0.524678  -0.94602     0.085582 
36
Energy=-232.42535587 Properties=species:S:1:pos:R:3:forces:R:3
C -5.87037   1.44139    -2.83181    2.0287     1.11255    -2.27547   
N -5.63053   0.276531   -2.04752   -0.894761   0.605373   -1.626     
C -6.84208   0.237574   -1.33206   -1.12584   -2.33243     1.64075   
C -4.41671   0.149633   -1.41929    0.443906  -0.142617    0.89369   
C -3.50875   1.21788    -1.24346   -0.521294  -0.649696   -0.568929  
C -2.2502    0.998199   -0.784351  -0.0156846 -1.23695     1.1118    
C -1.9056   -0.27114    -0.253391   0.487955   1.4919     -0.339734  
C -0.604746 -0.543595    0.286942   1.08706   -0.665927    0.25467   
C  0.345723  0.349045    0.599965   1.73217    1.11555    -0.459967  
C  1.77592   0.180966    0.98327   -1.35077   -1.22865     1.00106   
C  2.34246   1.07186     1.9282     0.433536  -0.40476     0.0355332 
C  3.52509   0.745577    2.5728     0.233194   0.00423801 -0.131308  
C  4.10948  -0.500811    2.31532   -0.368927   0.669589   -0.186229  
N  5.28815  -0.830738    3.03891   -0.096056  -1.01252    -0.481649  
O  5.43053  -2.00723     3.28726    0.103443  -0.73177     0.239763  
O  6.09858   0.00984503  3.3141     0.248477   1.04054     0.248705  
C  3.57532  -1.40384     1.38401   -0.188541   1.22027    -0.289015  
C  2.4263   -1.0328      0.679051   0.729239  -0.134606    0.65533   
C -2.82889  -1.27575    -0.378728   0.275659  -1.26692     0.294648  
C -4.0587   -1.12243    -0.927045  -0.123721   1.68322    -0.948109  
H -5.82904   1.24434    -3.92972   -0.0847289 -0.177777    0.535131  
H -5.04144   2.09866    -2.6245    -0.18179    0.901903   -0.550679  
H -6.79473   1.9286     -2.622     -0.278677   0.511076    0.0351688 
H -7.73288   0.463271   -1.93143    0.400569  -0.421897    0.0736418 
H -6.93699  -0.783657   -0.963107  -0.446666  -0.0947611   0.612577  
H -6.78679   0.945204   -0.519017  -0.354862   0.256194    0.702831  
H -3.77515   2.20325    -1.57026    0.18054    0.283037    0.0568986 
H -1.56146   1.78928    -0.704922   0.612266   0.754904    0.00502878
H -0.353633 -1.60669     0.460773  -0.281138   0.548356   -0.107068  
H  0.251488  1.41925     0.492497  -0.957415   0.18661    -0.0824334 
H  1.89853   2.00011     2.25952   -0.390765  -0.100026   -0.462917  
H  4.02279   1.42666     3.29461   -0.515182  -0.578575   -0.586644  
H  4.15245  -2.27769     1.15627   -0.133357  -0.363497    0.0267794 
H  2.03613  -1.71861    -0.0720617 -0.0134765  0.356002    0.267382  
H -2.52862  -2.26318    -0.0884357  0.0675163 -0.406125    0.289877  
H -4.65973  -1.94437    -1.18306   -0.740569  -0.791792    0.114883  
36
Energy=-232.719228882 Properties=species:S:1:pos:R:3:forces:R:3
C -5.48718   3.12947   2.23771    1.93431   -0.814007   2.14327  
N -5.04884   2.86334   0.907996  -0.0261798  2.04137    0.877868 
C -6.29324   2.76763   0.257251  -0.270293  -0.186847  -2.48284  
C -4.05674   1.9346    0.714794   0.363339  -0.907107  -0.504045 
C -3.67103   0.984724  1.68711   -0.435599   1.2622    -0.128225 
C -2.565     0.216593  1.51487    0.177814  -0.412365  -1.81555  
C -1.91504   0.19013   0.254415  -0.615226  -0.426122   1.89168  
C -0.829396 -0.739326  0.0728168  1.62599   -0.722523  -0.619901 
C  0.317328 -0.383683 -0.524448   0.845387   0.721822  -0.804464 
C  1.5638   -1.10207  -0.831213  -0.596904  -1.82402    1.01577  
C  2.08138  -1.86155   0.247137   0.625103  -0.688516  -0.583121 
C  3.14162  -2.73033   0.0429622  0.251279  -0.205711  -0.0342322
C  3.64508  -2.88348  -1.25487   -0.290449   0.605955  -0.0813995
N  4.70293  -3.80785  -1.47106   -0.376827  -0.414173   0.590082 
O  4.89691  -4.61401  -0.588701   0.240071  -0.383891   0.481068 
O  5.32119  -3.78518  -2.49884    0.40375    0.2986    -0.972071 
C  3.15676  -2.14474  -2.34295   -0.140319   0.789864   1.23917  
C  2.14113  -1.21169  -2.11319    0.227154  -0.347784   0.204235 
C -2.34969   1.07751  -0.694825   1.00822   -0.0124836 -1.07369  
C -3.38461   1.93579  -0.524909  -0.543139   0.146004   2.01092  
H -4.65259   3.30112   2.95878   -0.27289    0.070967  -0.564256 
H -5.95107   2.20668   2.54655   -0.809951  -0.330824   0.945722 
H -6.17164   3.94102   2.33117   -0.308735   0.541892  -0.248803 
H -6.91015   3.67295   0.316593   0.398269  -0.0801219  0.0772741
H -6.06952   2.58349  -0.793506  -0.471137  -0.208084  -0.28471  
H -6.84449   1.94731   0.690893  -0.696354  -0.54623   -0.115219 
H -4.19463   0.935001  2.62097   -0.087573   0.0625054  0.269915 
H -2.25271  -0.451617  2.26484    0.31389   -0.624462   0.753023 
H -0.909731 -1.7968    0.387025  -0.218927   0.761141   0.037545 
H  0.54877   0.608239 -0.882639  -0.984049   0.688968   0.0261015
H  1.68032  -1.87977   1.25079   -0.280468   0.534165  -0.235174 
H  3.60122  -3.31965   0.863975  -0.46251    0.483857  -0.699298 
H  3.68112  -2.23092  -3.27364   -0.175271  -0.0919608 -0.327178 
H  1.79108  -0.610936 -2.95182   -0.0747362 -0.156889   0.370081 
H -1.78626   1.14489  -1.60447    0.124429  -0.148011  -0.487317 
H -3.56517   2.72771  -1.19021   -0.40147    0.522823  -0.872212 
36
Energy=-233.522133026 Properties=species:S:1:pos:R:3:forces:R:3
C -3.59136    1.55633   2.61999  -1.68735     0.335111  -0.360224 
N -3.30396    1.45043   1.22646  -0.397039   -0.192039  -0.372013 
C -4.12555    2.23097   0.38853   0.119628    1.57128   -0.841785 
C -2.06402    1.15541   0.787131  0.719436   -0.0471666 -0.20675  
C -1.34898    0.151769  1.42727   1.36395     0.0197277 -0.311761 
C -0.0742687 -0.159407  1.01457  -0.196706    0.506445  -1.27886  
C  0.545578   0.45765  -0.105401 -0.655609    0.0842127  0.894512 
C  1.85262    0.11156  -0.577501  0.56125    -0.223918  -0.192132 
C  2.57245   -1.01824  -0.324481 -0.639282    1.6553    -0.294718 
C  3.90716   -1.31956  -0.734542 -0.0641832  -1.41487    1.43455  
C  4.6893    -0.511935 -1.5183   -0.0047829   0.811587  -0.967795 
C  5.9803    -0.849823 -1.83013  -0.0617532   0.589137  -1.02625  
C  6.5076    -2.00688  -1.29406   2.18124     0.617261  -1.08477  
N  7.97204   -2.17355  -1.54093  -1.58318    -0.81709    0.749668 
O  8.54967   -1.33372  -2.17748   0.181524    0.273421  -0.267434 
O  8.4764    -3.14928  -1.02655   0.261409   -0.110966  -0.0511628
C  5.76372   -2.89006  -0.553605 -0.470744    0.212043   0.784656 
C  4.48373   -2.51637  -0.204177 -0.00958535  0.647958  -0.986255 
C -0.169199   1.51261  -0.711329 -0.219782   -0.464437   0.211974 
C -1.45942    1.81152  -0.295403  0.647856   -0.248095  -0.488786 
H -4.07151    2.53801   2.73629  -0.0561661  -0.116826   0.401958 
H -2.7085     1.5601    3.18059   1.20989    -0.23529    0.926309 
H -4.30232    0.786879  2.97225   0.319632    0.151828  -0.109972 
H -4.02591    3.3227    0.567419  0.185401   -0.070242   0.111977 
H -3.88203    2.09877  -0.666058 -0.225435   -0.350037   0.116123 
H -5.1516     2.03131   0.541172 -1.17805    -0.563973   0.182161 
H -1.70296   -0.413714  2.24897  -0.649275   -0.127908   0.561806 
H  0.401992  -0.95778   1.50661   0.66129    -0.684881   0.430931 
H  2.24307    0.883374 -1.22376   0.296315   -0.0625152 -0.212476 
H  2.10873   -1.70396   0.321453 -0.382485   -0.971044   0.623103 
H  4.2525     0.379189 -1.94585   0.0552445   0.0329078 -0.0107315
H  6.52408   -0.267238 -2.60381  -0.154493   -0.384325   1.00293  
H  6.18716   -3.7895   -0.165593  0.292436   -0.319622   0.0834607
H  3.89662   -3.15289   0.417155 -0.28815    -0.260973   0.211025 
H  0.294756   2.05024  -1.54079  -0.302609   -0.147381   0.257636 
H -2.02269    2.52307  -0.871016  0.170165    0.305388   0.0790989
36
Energy=-232.875373783 Properties=species:S:1:pos:R:3:forces:R:3
C  2.25485     5.57905  -0.705459   2.01113   -2.18309   -0.175312  
N  1.47529     4.88098   0.267748  -0.618975   1.37294    0.264467  
C  0.439913    5.69147   0.776829  -0.53056    0.864447   1.97418   
C  1.2579      3.55141   0.217847  -0.199355  -0.813329  -0.254105  
C  2.33403     2.70634  -0.0191176 -0.42804   -1.1727    -0.347543  
C  2.14122     1.3465   -0.094667  -1.27867   -0.0232505  0.752761  
C  0.879284    0.733171  0.130395   0.723733   1.18926   -0.447056  
C  0.672629   -0.683663  0.100599   0.219228  -1.80145    0.142211  
C  1.60127    -1.67764   0.191431  -0.624534   1.81393   -0.0239179 
C  1.61104    -3.12214   0.126018  -1.40277   -0.281662  -2.32439   
C  1.06203    -3.91233   1.10196    0.0741675  0.0535498  1.03117   
C  0.850633   -5.2518    0.90396    0.22018   -0.650412   1.0453    
C  1.15495    -5.79296  -0.328408  -0.797096  -1.94757    0.197441  
N  0.696414   -7.20126  -0.531718   0.561103   1.11755    0.969109  
O  1.22213    -7.87983  -1.37274    0.110312  -0.030607  -0.501065  
O -0.156375   -7.56837   0.248664  -0.0818817 -0.188346  -0.278499  
C  1.76205    -5.07462  -1.32693   -0.176434   0.703331  -0.185375  
C  1.92336    -3.71905  -1.13583    0.227241   0.0891665  1.35714   
C -0.214317    1.60552   0.314876   0.602519  -0.0923841  0.174018  
C -0.00807099  2.97557   0.401221  -0.127008  -0.657669   0.270668  
H  3.27754     5.42042  -0.3357     0.410302   0.346224  -0.611034  
H  2.07196     6.60867  -0.718017  -0.423445   1.20989   -0.122742  
H  2.18598     5.13386  -1.71476   -0.105685   0.241351   0.258626  
H  0.261574    5.50489   1.85719    0.260323  -0.130777  -0.246198  
H  0.679453    6.75335   0.714001   0.0379975 -0.106341  -0.104212  
H -0.496059    5.51357   0.320488  -1.21917    0.0980336 -0.875454  
H  3.33251     3.02478  -0.167028   0.529013   0.66957   -0.0979755 
H  2.9986      0.752707 -0.231192   0.71422   -0.742195  -0.230588  
H -0.378536   -0.914634  0.0139406 -0.145707  -0.455154   0.0302975 
H  2.59599    -1.34961   0.264946   1.39736    0.723439   0.0770215 
H  0.849743   -3.47525   2.06715   -0.0956886  0.0336507  0.00822882
H  0.570828   -5.89249   1.76705   -0.17441    0.467996  -0.962386  
H  2.00687    -5.51916  -2.26571    0.0332347 -0.288046  -0.330793  
H  2.34028    -3.12008  -1.91257    0.150065   0.320965  -0.289282  
H -1.21103     1.17647   0.436457   0.309227   0.274334   0.0220295 
H -0.840724    3.59415   0.682197  -0.161923  -0.024636  -0.166738  
36
Energy=-232.535959285 Properties=species:S:1:pos:R:3:forces:R:3
C  6.53372   -1.44309   -1.75983   -2.46381    -1.31701     -0.817318  
N  5.95471   -1.14335   -0.488044   1.34953     0.606496     0.364921  
C  6.8425    -0.384158   0.30102    0.00557696  0.982719     2.13418   
C  4.63061   -0.982416  -0.292176  -0.875312    0.261939    -0.10779   
C  3.75563   -1.90932   -0.843199  -1.16868     0.517853     0.251455  
C  2.39816   -1.76194   -0.677028  -0.491578    0.946804     1.37303   
C  1.82567   -0.72386    0.10652    1.52562     2.01482     -1.6498    
C  0.419314  -0.344228   0.187946  -1.2967     -1.20748      0.256689  
C -0.404244   0.667456  -0.208113   2.01042    -1.69936      0.894146  
C -1.79052    0.835647   0.0925122 -0.023545    1.90419     -0.512939  
C -2.54757   -0.0323501  0.835311  -0.0822869  -1.15415      0.156138  
C -3.86407    0.225231   1.11559   -0.535327   -1.06114      0.0695209 
C -4.41212    1.41321    0.676815  -1.73663     0.123474     1.18391   
N -5.773      1.70402    1.2229     0.656879   -0.834902    -1.40637   
O -6.06426    2.824      1.54689    0.228925    0.319976     0.071894  
O -6.51302    0.743207   1.2384    -0.192173    0.053767     0.359463  
C -3.73094    2.29686   -0.121186   0.82806     0.397226     0.381977  
C -2.39442    2.05294   -0.354257  -0.0977731  -1.24741      0.0969353 
C  2.72137    0.241244   0.613777   0.303463   -0.612157    -0.166168  
C  4.0902     0.0776863  0.450814  -0.756055   -0.176071     0.410371  
H  6.09178   -2.42479   -1.9806     0.349411   -0.00681178  -0.709058  
H  7.57219   -1.55883   -1.71591    1.33955     0.037559     0.189209  
H  6.22829   -0.745474  -2.56086    0.213798   -0.0255159    0.261966  
H  6.32077    0.345761   0.955854   0.516053   -0.531817    -0.292905  
H  7.40958   -1.01578    0.985429   0.2348     -0.260151    -0.032331  
H  7.50884    0.20352   -0.270441   0.882418    0.552686    -0.774166  
H  4.04676   -2.75005   -1.4165     0.561      -0.420571    -0.357713  
H  1.78639   -2.51789   -1.07777   -0.854809   -0.579122    -0.457865  
H  0.0307953 -1.1951     0.727281  -1.20862    -0.130811     0.173136  
H  0.0711886  1.45173   -0.719341   0.382995    0.982868    -0.732216  
H -2.10714   -0.966835   1.15227   -0.0308562  -0.000279718  0.0635989 
H -4.49158   -0.573377   1.56519    0.457017    0.969927    -0.00711096
H -4.18165    3.20071   -0.465827  -0.269746    0.331727    -0.0697723 
H -1.82019    2.74735   -0.923435   0.255889    0.229897    -0.293022  
H  2.31721    1.08606    1.17524    0.26625    -0.290186    -0.201283  
H  4.74423    0.754234   0.969882  -0.28375     0.321017    -0.104722  
36
Energy=-233.18702988 Properties=species:S:1:pos:R:3:forces:R:3
C  4.19229   0.841969  4.80074  -2.17482     0.326307   -0.0335332
N  4.14714  -0.257908  3.89055   1.06126    -0.848156    0.972041 
C  4.54432  -1.46424   4.50173  -0.571785   -2.05861    -0.161356 
C  3.31343  -0.327377  2.83338  -0.549116    0.0221769  -0.343712 
C  3.14891   0.797892  2.03647  -1.0925     -0.0696832  -0.790533 
C  2.29078   0.764236  0.961979  0.043917   -1.38751    -0.0643041
C  1.59462  -0.410238  0.567924  0.397585    0.728736    0.853189 
C  0.724434 -0.457527 -0.568752 -0.326169    0.0373671  -0.477068 
C  0.563119  0.464493 -1.55995  -0.475734   -1.51987     1.84913  
C -0.4159    0.412986 -2.60202   1.2371      1.7979     -1.17068  
C -1.57615  -0.315965 -2.62908  -0.183519   -1.09733     0.520905 
C -2.43037  -0.262729 -3.69939  -0.635991   -0.860296   -0.0909411
C -2.12787   0.587087 -4.74366  -1.67114    -0.225617   -1.14311  
N -3.20385   0.738329 -5.77028   0.513323   -0.355176    1.04071  
O -2.9636    0.455009 -6.91316   0.247131    0.141309   -0.434469 
O -4.28191   1.08184  -5.33348   0.181022    0.00151065 -0.0976491
C -0.956273  1.29751  -4.8092    0.248802    0.485377    0.604959 
C -0.129611  1.27587  -3.70635  -0.578248   -0.998056    0.251161 
C  1.72767  -1.52898   1.41746   0.436518    0.378921   -0.193563 
C  2.60484  -1.48914   2.49264  -0.236682   -0.260615   -0.685641 
H  3.22839   1.33872   4.62211   0.0913848   0.531523    0.488441 
H  4.95328   1.50909   4.53695   1.35014     1.04418    -0.101313 
H  4.23773   0.563486  5.86938   0.0788839  -0.0460002  -0.672248 
H  3.68968  -2.09778   4.82111   0.00901409  0.20309     0.0127193
H  5.11697  -2.09331   3.81962   0.216429    0.0179794  -0.126015 
H  5.10016  -1.30596   5.386     0.841145    0.330678    0.693997 
H  3.63344   1.72592   2.19222   0.537255    0.465118    0.511308 
H  2.24019   1.63082   0.368005 -0.230466    0.784039   -0.626572 
H  0.183196 -1.39159  -0.588394 -0.25516    -0.0846802  -0.339145 
H  1.12818   1.34202  -1.44536   0.642639    0.949812   -0.327616 
H -1.78554  -0.99134  -1.81194  -0.0555679  -0.00483127  0.0267635
H -3.26515  -0.992303 -3.76684   0.408252    0.980188    0.122587 
H -0.733926  1.93369  -5.63666   0.00652695  0.20598    -0.388753 
H  0.761588  1.86037  -3.7003    0.38692     0.186346    0.0212385
H  1.16594  -2.43503   1.18116   0.294437    0.24804     0.171804 
H  2.78508  -2.4019    3.03049  -0.192783   -0.0501487   0.127264 
36
Energy=-232.077100184 Properties=species:S:1:pos:R:3:forces:R:3
C  4.49635    4.4977   -1.94336   -1.38679    0.186002  -0.929272 
N  3.85188    4.07098  -0.742853   0.260498   1.11496    1.14833  
C  3.36048    5.15561   0.0118058 -0.558467   0.257448   2.13208  
C  3.24165    2.87609  -0.611041  -0.322904  -0.567921  -0.171369 
C  3.86874    1.7455   -1.11786   -0.93539   -1.01027    0.0799414
C  3.26275    0.514883 -1.01579   -1.32769   -0.346069   1.0996   
C  2.0277     0.317379 -0.341296  -2.2032     1.92168   -0.378475 
C  1.13652   -0.836764 -0.217677   1.43924   -1.55827   -0.203637 
C -0.0927991 -1.12464   0.296621   3.4731     1.19838    0.642611 
C -0.54574   -2.42644   0.755442  -2.04063   -0.304229  -2.80008  
C -0.372162  -3.17718   1.88882    1.20686    0.674996   0.441148 
C -1.00041   -4.38424   2.05127    0.513694  -0.582198   0.570873 
C -1.86395   -4.8168    1.06569   -0.54253   -1.61234    1.64578  
N -2.63991   -6.03682   1.44368    0.434493   0.732531  -1.59918  
O -2.91873   -6.21772   2.59854    0.183382   0.108969   0.259203 
O -2.9656    -6.74372   0.513503  -0.154995  -0.193821   0.0709511
C -2.03697   -4.14646  -0.118515  -0.367652   0.576866  -0.063824 
C -1.44069   -2.91062  -0.249901   0.619263  -0.865473   0.966039 
C  1.37557    1.48069   0.119619   1.05876    0.787419   0.0906228
C  2.00025    2.71655   0.0224895 -0.369821  -0.688474   0.400313 
H  3.77064    4.23571  -2.72596    0.302344   0.267654  -0.620626 
H  5.36393    3.93698  -2.10653    1.51066   -0.558863  -0.311576 
H  4.6874     5.58443  -2.00769   -0.0405775 -0.686272   0.416277 
H  2.6304     4.84023   0.787248   0.694039   0.164971  -0.319048 
H  4.15735    5.6524    0.565994   0.288607   0.146905  -0.124372 
H  2.838      5.86713  -0.568443  -0.523344   0.997751  -0.885257 
H  4.80598    1.74242  -1.60963    0.624817   0.413658  -0.286379 
H  3.80382   -0.311697 -1.37681    0.350056  -1.01828   -0.424221 
H  1.77658   -1.62086  -0.593603  -0.406276  -1.25823    0.144153 
H -0.634442  -0.294082  0.641968  -0.991849   0.795618   0.444387 
H  0.3238    -2.83214   2.64       0.0459793  0.037792   0.0696999
H -0.703989  -5.0434    2.89468   -0.676592   0.648293  -0.544486 
H -2.69518   -4.51021  -0.875684  -0.297131  -0.293667  -0.22628  
H -1.59911   -2.33688  -1.134     -0.015117   0.221003  -0.34311  
H  0.397842   1.37877   0.59498    0.519502   0.314524  -0.182317 
H  1.53726    3.55526   0.509407  -0.364347  -0.0230532 -0.208496 
36
Energy=-232.644320335 Properties=species:S:1:pos:R:3:forces:R:3
C  4.56037      4.7301    1.03466    0.274554    1.04214   -1.07142  
N  3.38554      4.37837   0.305168  -0.447697    0.670389  -0.112683 
C  3.17202      5.129    -0.869113   0.104856    2.21067   -0.206886 
C  2.87989      3.12881   0.326192  -0.124598   -0.80469    0.0146678
C  2.81736      2.45308   1.53773   -0.33376    -1.38983   -0.353914 
C  2.3243       1.16997   1.58867   -0.846804   -0.781167  -1.29914  
C  1.79622      0.50137   0.451385   0.186587    0.769229  -2.07121  
C  1.26119     -0.835953  0.224019  -0.0459964  -0.86649    1.95953  
C  0.262036    -1.35729  -0.543123   1.58429     1.17182    1.01998  
C -0.349905    -2.64675  -0.475012  -1.47722     0.560095  -0.596933 
C  0.154027    -3.69556   0.249112   1.02283    -0.459143   0.275681 
C -0.513513    -4.88893   0.340314   0.723899   -0.900402   0.125687 
C -1.74376     -5.00565  -0.273722  -0.532993   -1.49909    1.12271  
N -2.47845     -6.25949   0.0762047  0.430193    0.369504  -1.48253  
O -3.36755     -6.22786   0.884081   0.0645161   0.289433   0.160224 
O -2.12159     -7.23373  -0.551913  -0.0188107  -0.16485    0.2848   
C -2.27779     -4.01912  -1.06316   -0.146855    0.7085     0.478434 
C -1.62333     -2.80672  -1.10658    1.28524    -0.383821   0.169722 
C  1.91666      1.17721  -0.781389  -0.078665    1.14563    0.452491 
C  2.40479      2.47612  -0.821051  -0.483345   -0.704434  -0.0555224
H  5.36411      4.7259    0.28516    0.438491    0.2072     0.242428 
H  4.77794      3.99475   1.74576    0.302245   -0.808009   1.15845  
H  4.51905      5.73978   1.48238   -0.208501   -0.445115  -0.119128 
H  2.68726      6.10431  -0.651004   0.201824   -0.186904   0.246718 
H  4.09792      5.38773  -1.3836     0.271755   -0.156072  -0.168011 
H  2.51432      4.65292  -1.54492   -0.468459   -0.257546  -0.578349 
H  3.14011      2.84474   2.46654    0.270295    0.595888   0.438578 
H  2.25897      0.7243    2.53916   -0.114231   -0.693396   0.896712 
H  1.75644     -1.43765   0.971346  -0.308659   -0.939593   0.21146  
H -0.159733    -0.689778 -1.23523   -0.732432    0.752694  -0.802262 
H  1.12812     -3.59244   0.705411  -0.00472549 -0.0343013  0.0336297
H  0.000406821 -5.76798   0.784003  -0.728707    0.740493  -0.0355816
H -3.22235     -4.13895  -1.54514   -0.377771   -0.111796  -0.150616 
H -2.03895     -1.99963  -1.66496   -0.111846    0.340946  -0.273568 
H  1.57325      0.675832 -1.68858    0.207036    0.379373   0.313724 
H  2.34981      3.00723  -1.75368    0.223459   -0.36736   -0.227868 
36
Energy=-232.2421027 Properties=species:S:1:pos:R:3:forces:R:3
C  6.93056  -0.0396683 -1.00497   -1.38342   -2.22965    -0.962641 
N  6.11331   0.0185766  0.165822   0.829645   0.792812    0.764047 
C  6.64152   0.890187   1.1393    -0.56949    1.85408     0.773281 
C  4.77612  -0.150202   0.134994  -0.934142   0.05498    -0.225223 
C  4.25292  -1.21398   -0.588186  -1.26052    0.208412    0.0211973
C  2.89186  -1.40157   -0.654447  -1.02118    0.705042    1.24741  
C  1.96611  -0.586396   0.0510913  0.970675   2.80696    -0.95176  
C  0.511015 -0.527949  -0.0719001 -1.79243   -1.50448    -0.0688356
C -0.476792  0.379194  -0.316735   2.28638   -0.2264      0.248791 
C -1.93251   0.475769  -0.262728   0.149439  -2.90998     2.3256   
C -2.76742   0.43165   -1.34867    0.240382   0.717619   -0.922462 
C -4.10856   0.185686  -1.21116   -0.539198   0.813211   -0.797463 
C -4.60648  -0.0719756  0.0497437 -1.93934   -0.656514   -0.414894 
N -6.02417  -0.545327   0.0818422  1.06079    1.17581    -0.566807 
O -6.5596   -0.753661   1.13734    0.0552305 -0.199381    0.408576 
O -6.5488   -0.61834   -1.00924   -0.33724   -0.326717    0.186915 
C -3.84056   0.0159794  1.18433    0.668891  -0.268486    0.11624  
C -2.48507   0.213583   1.03034   -0.184076   0.654711   -1.07131  
C  2.50684   0.522449   0.735984   0.644673  -0.508087   -0.0501432
C  3.88219   0.696787   0.80685   -0.53091   -0.204073    0.399654 
H  7.13332  -1.11644   -1.09002    0.406979   0.00149526 -0.690212 
H  7.846     0.453622  -0.893707   1.02514    0.865036    0.186942 
H  6.39712   0.278515  -1.9192     0.22258    0.0712014   0.335966 
H  6.62293   1.95734    0.831703  -0.116416  -0.0405034  -0.116796 
H  6.07331   0.859099   2.06941    0.160395  -0.324305    0.0572489
H  7.65926   0.691607   1.34109    1.10875   -0.587397    0.282964 
H  4.82783  -1.91909   -1.12907    0.744197  -0.230703   -0.266053 
H  2.55477  -2.2488    -1.17876   -0.601813  -0.746167   -0.620666 
H  0.275556 -1.5637     0.121955  -1.29314   -0.448379   -0.144255 
H -0.145076  1.36086   -0.486327   0.985389   1.45431    -0.500632 
H -2.36322   0.656518  -2.32527    0.0359417 -0.114807   -0.0822879
H -4.78101   0.329915  -2.08335    0.515191  -0.604495    0.774886 
H -4.25164  -0.16789    2.15183   -0.290937  -0.11348     0.324199 
H -1.85124   0.231416   1.887      0.322378  -0.00886262  0.299308 
H  1.82471   1.20587    1.24582    0.37918   -0.208684   -0.158139 
H  4.26009   1.46837    1.45242   -0.0179758  0.285875   -0.142653 
36
Energy=-232.437916179 Properties=species:S:1:pos:R:3:forces:R:3
C  6.70964   0.513855   2.1001   -0.584285   -0.102953  -2.09575  
N  5.36484   0.850938   2.44454   0.382256    1.18956    0.823375 
C  5.27617   2.05462    3.17241   0.309967    2.01424   -0.116033 
C  4.28605   0.488174   1.72195  -0.407945   -0.102085  -0.594689 
C  4.20697  -0.814049   1.24623  -1.0506     -0.0178898 -0.907779 
C  3.12807  -1.20914    0.489965 -1.48297     0.87834   -0.136364 
C  2.02445  -0.356607   0.216968 -0.0624624   2.54053   -0.227208 
C  0.832165 -0.490062  -0.618625  0.396905   -2.29308   -0.027414 
C -0.338158  0.183448  -0.806623  2.04278    -1.35388    0.702622 
C -1.5096   -0.306512  -1.46241  -0.902479    2.00524    0.209374 
C -1.73675  -1.59632   -1.86625   0.781097   -0.835126  -0.409982 
C -2.91185  -1.96123   -2.46961   0.126688   -0.843088  -0.673245 
C -3.89935  -1.00937   -2.62123  -1.3376     -1.42786   -0.177902 
N -5.20748  -1.56632   -3.08247   0.703251    1.19249   -0.763138 
O -6.02204  -1.92625   -2.27555   0.222526   -0.0600323  0.256424 
O -5.35109  -1.56431   -4.28679  -0.157598   -0.242776   0.0459826
C -3.71648   0.310637  -2.29597   0.109978    0.106661   0.815001 
C -2.55191   0.656064  -1.64438   0.608861   -0.99126   -0.49298  
C  2.14311   0.978294   0.658504  0.890099   -0.107622   1.05268  
C  3.23002   1.3645     1.43084  -0.946757   -0.216108  -0.28548  
H  6.59194   0.0771986  1.09848   0.675327   -0.109561  -0.0645944
H  7.083    -0.229013   2.73451   0.845634   -0.957361   1.109    
H  7.40016   1.37285    2.01689  -0.485891   -0.27215    0.239435 
H  6.06826   2.78555    2.90384  -0.154586   -0.26523   -0.175065 
H  4.33891   2.58353    2.99713   0.282357   -0.127042   0.478967 
H  5.40345   1.89691    4.20917  -0.00144604 -0.34682    1.37194  
H  4.93807  -1.56241    1.40656   0.722508   -0.21876    0.337276 
H  3.09969  -2.21833    0.194912 -0.197536   -1.02024   -0.492147 
H  0.994187 -1.45572   -1.07366  -0.810969   -0.444602  -0.691395 
H -0.400111  1.10994   -0.316484 -0.437803    1.10928    0.352461 
H -0.944018 -2.32267   -1.75818  -0.0282401  -0.0492682  0.017715 
H -2.99429  -2.96425   -2.93956  -0.231509    0.726287   0.719152 
H -4.48769   1.03394   -2.44062  -0.354917    0.227635  -0.0905372
H -2.4005    1.66213   -1.32684   0.112823    0.415228   0.0795128
H  1.34153   1.68088    0.421565  0.565991   -0.17846    0.24207  
H  3.21584   2.3471     1.8658   -0.143457    0.177767  -0.431283 
36
Energy=-232.453436365 Properties=species:S:1:pos:R:3:forces:R:3
C  3.7718     3.7887   -3.68859   1.9785    -1.62251    1.38114  
N  2.93829    3.84073  -2.52908  -0.962312   0.722406  -0.53963  
C  1.98076    4.87306  -2.592    -1.70824    0.661123  -1.20561  
C  2.61513    2.74548  -1.81248  -0.275524  -0.748126   0.208563 
C  3.62034    1.85188  -1.46695  -0.621481  -1.12814    0.491057 
C  3.31928    0.715594 -0.752626 -1.42753   -0.153241   0.930499 
C  2.01203    0.42923  -0.274715 -2.35998    0.32037   -1.49295  
C  1.43268   -0.756801  0.357763  2.11846   -0.613315   0.772616 
C  0.202528  -1.26708   0.649241  1.80932    1.17744   -0.567903 
C -0.131141  -2.37796   1.48332  -1.59074    0.73655    0.331922 
C  0.785186  -3.25494   2.00249   1.02679   -0.564202  -0.310823 
C  0.410007  -4.26348   2.85112   0.774953  -0.744971  -0.0802326
C -0.915843  -4.35454   3.22262   0.69496   -1.26875    1.65635  
N -1.16559   -5.34925   4.30981  -0.996862   0.301432  -1.35405  
O -0.688253  -5.17036   5.39807   0.336189   0.180253  -0.0611744
O -1.89157   -6.26775   3.99307  -0.0220346 -0.154969   0.207062 
C -1.89331   -3.54989   2.69467   0.0839722  0.710776   0.0957879
C -1.49849   -2.50834   1.88264   1.0871    -0.55477   -0.498323 
C  0.991648   1.31573  -0.679597  0.651175   1.06112   -0.287324 
C  1.30691    2.46569  -1.39038  -0.296783  -0.615284   0.819145 
H  4.77279    3.93936  -3.26071   0.449838  -0.0811358 -0.671099 
H  3.58885    4.56594  -4.36399  -0.457674   0.904144  -0.883329 
H  3.75889    2.79973  -4.18194  -0.133444   0.374588   0.0925986
H  1.7019     5.14544  -3.63211   0.0802095 -0.292086   0.201086 
H  1.03901    4.60284  -2.11345   0.293518   0.484469   0.0100772
H  2.34427    5.77184  -2.17248   0.533499   1.06404    0.76771  
H  4.64128    1.96036  -1.72419   0.568101   0.431535  -0.412111 
H  4.12648    0.09852  -0.480624  0.699425  -0.863951   0.306975 
H  2.33055   -1.2397    0.71336  -0.0851954 -1.11717    0.57804  
H -0.606835  -0.720658  0.26346  -1.15711    0.457289  -0.351595 
H  1.81503   -3.18078   1.68373   0.0158995 -0.0261591  0.0232232
H  1.14252   -5.05663   3.11194  -0.613982   0.830939   0.215935 
H -2.91618   -3.65138   2.98156  -0.378145  -0.115014   0.166799 
H -2.22556   -1.82957   1.49983  -0.28444    0.274307  -0.204484 
H -0.0363588  1.102    -0.379887  0.464191   0.333061  -0.230966 
H  0.526198   3.18498  -1.55778  -0.294623  -0.362048  -0.104985 
36
Energy=-232.159716659 Properties=species:S:1:pos:R:3:forces:R:3
C  6.13147   2.75007   -0.537966     1.65466   -0.124667   0.442951 
N  5.83796   1.60235    0.25723      0.460298   0.0249164  0.284116 
C  6.56149   1.49894    1.46237      0.411364   1.11255    1.55892  
C  4.62463   1.01604    0.217564    -0.962035  -0.33827    0.0644645
C  4.01498   0.823555  -1.01517     -1.0856    -0.361074   0.250707 
C  2.7689    0.245473  -1.08708     -0.264163  -0.542509   1.45522  
C  2.07862  -0.242888   0.0549909    0.824855   2.55953   -0.540708 
C  0.716881 -0.721905  -3.08082e-05 -2.14822   -1.20271   -0.35653  
C -0.457546 -0.232787  -0.490029     1.92323    0.519565   0.208018 
C -1.87892  -0.576536  -0.530814     0.865151  -2.56573    2.86053  
C -2.58615  -0.944173  -1.64569      0.241168   0.806828  -0.941647 
C -3.79497  -1.58243   -1.54855     -0.762882   0.362489  -0.78794  
C -4.2742   -1.90111   -0.294368    -1.26836   -1.33393   -1.03744  
N -5.4834   -2.77912   -0.321201     0.232682   1.17684    1.07154  
O -5.39725  -3.89344   -0.762849     0.26618    0.0593792 -0.261297 
O -6.47736  -2.27983    0.162306    -0.122753  -0.169792  -0.0604965
C -3.64913  -1.51007    0.862356     0.438567  -0.111459   0.0858929
C -2.41085  -0.91433    0.753332    -0.320235   0.489809  -1.22821  
C  2.68374   0.0087509  1.30459      0.0887826 -0.463058  -0.664612 
C  3.94644   0.582161   1.36635     -0.662971  -0.64443   -0.21211  
H  6.59232   3.46603    0.156863     0.0582545  0.238825  -0.420921 
H  5.25315   3.17969   -0.909048    -1.2332     0.557348  -0.834466 
H  6.86079   2.53919   -1.34124     -0.312479   0.037593   0.155361 
H  6.90231   2.48226    1.8506      -0.250812  -0.108746  -0.178668 
H  5.97131   1.06967    2.27252      0.49825   -0.0256739 -0.196643 
H  7.45033   0.941352   1.3399       1.06552   -0.918415  -0.218912 
H  4.43154   1.10431   -1.94679      0.676611   0.358885  -0.401723 
H  2.37582   0.0837814 -2.04919     -0.672472  -0.178724  -0.851777 
H  0.777661 -1.72637    0.391332    -0.818008  -0.502321   0.271346 
H -0.414129  0.756054  -0.84043      0.645935   1.53802   -0.778335 
H -2.20504  -0.667612  -2.6183       0.0723404 -0.0990863 -0.0776498
H -4.41942  -1.70774   -2.45852      0.626404  -0.357386   0.788006 
H -4.04863  -1.7504     1.8223      -0.24049   -0.144891   0.3365   
H -1.87135  -0.64807    1.63308      0.274492   0.0982727  0.300416 
H  2.16016  -0.301257   2.21127      0.279552   0.151592  -0.262258 
H  4.43301   0.628409   2.32343     -0.47961    0.100421   0.17835  
36
Energy=-233.603695452 Properties=species:S:1:pos:R:3:forces:R:3
C  1.95792   5.59439  -0.0803146 -0.777148     0.62296    -0.57291  
N  1.05305   4.86719   0.761791  -0.117049    -0.185364    0.193021 
C  0.352297  5.58134   1.80753    0.000425567  0.353535   -1.39355  
C  1.02671   3.48918   0.718145   0.291142     0.349872    0.425882 
C  1.02999   2.82479  -0.514752   0.26571      0.603017   -0.160544 
C  1.05015   1.46775  -0.579416   0.0629935   -0.274218   -0.888615 
C  1.05004   0.654383  0.550017  -0.227031    -0.309693   -0.080603 
C  1.13451  -0.786664  0.538056  -0.0640068    0.215694    0.153628 
C  1.29014  -1.5101   -0.578887  -0.539681     0.0272899   0.272933 
C  1.28945  -2.91908  -0.759501   0.845386    -1.08793     0.0826422
C  1.78118  -3.81701   0.23725   -0.509481     1.2151     -0.0561263
C  1.82723  -5.15964   0.0314209 -0.380542    -0.478922   -0.638587 
C  1.36405  -5.66918  -1.21226    0.172624    -0.237291    0.560407 
N  1.44368  -7.09731  -1.39028    0.458115    -0.389681   -0.524312 
O  1.68843  -7.76402  -0.392545  -0.26943      0.177281   -0.387671 
O  1.36178  -7.58218  -2.52249   -0.207454     0.777973    0.987024 
C  0.912436 -4.81444  -2.21159   -0.0262973    0.103706   -0.204941 
C  0.94219  -3.43553  -2.01796    0.133742    -1.24501     0.652133 
C  0.930319  1.31664   1.75949    0.391999     0.798221    0.698237 
C  1.00903   2.70117   1.88344   -0.665095    -0.668277   -0.314361 
H  2.79882   5.92451   0.506479   0.498796     0.319034    0.126503 
H  1.49935   6.47783  -0.604788   0.073268    -0.553366    0.731952 
H  2.27987   4.94857  -0.874849   0.429375    -0.29081    -0.206071 
H -0.379791  4.9076    2.17563   -0.647131    -0.47496     0.649815 
H  0.959906  5.97882   2.61421    0.23144      0.0950339  -0.0137121
H -0.194573  6.38152   1.27012    0.283187     0.0724897   0.564863 
H  1.06081   3.36996  -1.46293   -0.16936     -0.0430606   0.516352 
H  1.03851   1.0927   -1.59075    0.081463    -0.504258    0.0510956
H  1.04362  -1.265     1.50094    0.118055    -0.068691    0.110614 
H  1.21403  -0.993292 -1.49262    0.145226     0.653977   -0.984802 
H  2.09877  -3.35258   1.17118   -0.020448    -0.36005    -0.228377 
H  2.17975  -5.84841   0.792575  -0.0115827    0.128413   -0.243269 
H  0.52111  -5.21139  -3.15207    0.344784    -0.00938302  0.370845 
H  0.690666 -2.83147  -2.85529   -0.278366     0.57405    -0.182872 
H  0.866863  0.727792  2.65631    0.053695    -0.0986574   0.263605 
H  0.973229  3.107     2.8887     0.0286777    0.191974   -0.330224 
36
Energy=-232.023386805 Properties=species:S:1:pos:R:3:forces:R:3
C  2.34987   -1.18369      5.44025   0.301683    0.767371  -0.316937   
N  2.08616   -2.03716      4.31787  -0.495596    0.28756    0.277622   
C  2.50904   -3.42124      4.40437  -0.404083    0.590667  -1.83397    
C  1.56185   -1.49875      3.16171   0.330581   -0.355668  -4.63282e-06
C  0.515806  -0.570007     3.23025   0.274813   -0.245443   0.676924   
C  0.0156506  0.00632449   2.10604  -0.852467    0.96519   -0.45333    
C  0.482675  -0.29089      0.829037  2.26749     1.12674   -1.66534    
C  0.469937   0.562207    -0.436411 -2.73054    -0.884321   0.94263    
C  1.21437    0.643906    -1.5474    0.727802   -0.631952   1.32074    
C  1.07614    1.14742     -2.88923  -2.21082     2.00329   -0.162712   
C  1.81339    2.29747     -3.30805   0.200885   -1.41343    0.946818   
C  1.5156     2.95951     -4.45705  -0.626404   -0.269708  -1.13795    
C  0.442637   2.47831     -5.25587   0.0671052   0.219989   0.720875   
N  0.124975   3.22425     -6.44806  -0.131215    1.14875   -0.960234   
O  0.942372   3.13918     -7.35607  -0.468133   -0.0705315  0.493519   
O -0.854408   3.97444     -6.48984   1.03411    -1.34454    0.436999   
C -0.312167   1.38193     -4.85409   0.00887964  0.101498  -0.266752   
C -0.0467792  0.758981    -3.63702   0.796149    0.808992  -0.684938   
C  1.43523   -1.29289      0.762706  1.16076    -0.68966    0.70578    
C  2.04979   -1.83834      1.88665  -1.00862    -0.344252  -0.382863   
H  1.47888   -1.11515      6.07041  -0.30356     0.195048   0.547419   
H  2.69172   -0.148373     5.16261  -0.544568   -0.836626  -0.118401   
H  3.17702   -1.60309      5.98057   0.31998    -0.308934   0.509427   
H  3.54925   -3.36667      4.20349   1.44189    -0.733781   0.0847247  
H  2.31387   -3.98812      5.30907  -0.352225    0.48291    0.104238   
H  2.03834   -3.88729      3.51589   0.141327   -0.26667    0.679322   
H  0.0963633 -0.24421      4.18687   0.285438   -0.378759  -0.31682    
H -0.792973   0.691579     2.30641  -0.0854168   0.405718  -0.518099   
H -0.51911    0.991787    -0.398251 -0.385297    0.656431  -0.766852   
H  2.22058    0.345938    -1.46652   1.39373    -0.889212   0.520356   
H  2.63374    2.59265     -2.65332  -0.221948    0.125992  -0.304465   
H  2.08542    3.82075     -4.79111  -0.178607   -0.1329     0.115619   
H -1.11175    0.990839    -5.48885   0.219511    0.365398   0.244635   
H -0.72541    3.45011e-05 -3.33249  -0.0507132  -0.522445   0.384102   
H  1.78381   -1.59822     -0.206994  0.200484   -0.0170535 -0.161503   
H  2.83361   -2.5676       1.71242  -0.122403    0.0843387  0.339413   
36
Energy=-232.174426429 Properties=species:S:1:pos:R:3:forces:R:3
C  6.04834  -3.13134    0.799019  -0.499903  -0.177841  -0.950012  
N  5.45244  -1.95002    1.35299    0.521393   0.228065  -1.11212   
C  6.00326  -1.4494     2.59681   -1.58049    0.867827  -0.541313  
C  4.31925  -1.41404    0.77844    0.108556  -0.11492    0.589029  
C  4.22369  -1.30055   -0.614203   0.524861  -0.365289   0.305845  
C  3.0981   -0.817497  -1.2023    -0.990108   0.0781521 -1.2826    
C  1.98767  -0.391229  -0.479519  -2.12724    0.0161448  1.64453   
C  0.500706 -0.142857  -0.695041   1.79009    0.565036  -2.81389   
C -0.196247  0.89678   -0.216965   0.19003    0.336712   0.686673  
C -1.37979   1.62934   -0.592274  -1.52808   -2.2029    -0.898684  
C -2.37922   2.0018     0.358511   1.61868   -0.0805301 -0.00921581
C -3.61044   2.4291    -0.0270641 -0.258825   0.265877  -0.867054  
C -3.89375   2.50795   -1.4179    -0.187339   0.257926   0.874814  
N -5.2205    2.95908   -1.75612   -0.552805  -0.277798  -1.12233   
O -6.12628   2.68371   -0.979199   0.60016    0.339762  -0.15084   
O -5.40996   3.5026    -2.84809    0.510261  -0.430889   1.04355   
C -2.95077   2.11934   -2.36287    0.0257647  0.303829  -0.25032   
C -1.72048   1.61036   -1.95411   -1.2223     0.836455   0.379238  
C  2.13527  -0.399215   0.896672   1.18686   -0.686738   1.38308   
C  3.22343  -0.977239   1.54496    0.0157835  0.915707  -0.361458  
H  7.11399  -2.99962    0.712607   0.484474  -0.0930361 -0.105109  
H  5.6295   -3.44593   -0.196682   0.338877   0.670855   0.869002  
H  5.81911  -3.9483     1.45633    0.152498  -0.753764   0.54145   
H  5.44292  -1.96852    3.33294   -0.0958905 -0.473091   1.54804   
H  7.06913  -1.53719    2.78156   -0.0676328 -0.142634  -0.591394  
H  5.665    -0.394468   2.62604    0.577582  -0.297109   0.237705  
H  5.02818  -1.63511   -1.27607   -0.190392   0.25704    0.479802  
H  3.16829  -0.774893  -2.27787   -0.581172   0.105128  -0.252537  
H  0.143942 -0.707606  -1.54238   -0.349535   0.0583652 -0.33157   
H  0.125199  1.30125    0.700024   1.02374    0.670762   1.05735   
H -2.07973   1.93383    1.40468   -0.304659   0.0718581 -0.211854  
H -4.36633   2.73355    0.689855   0.119561  -0.159522  -0.186401  
H -3.15746   2.21724   -3.43194   -0.176522  -0.133918   0.456485  
H -1.08673   1.22701   -2.71614    0.604568  -0.131852  -0.124222  
H  1.32601  -0.0237437  1.49597    0.0166087 -0.180862   0.270267  
H  3.19977  -0.988347   2.62933    0.30254   -0.142806  -0.20394   
36
Energy=-232.174818417 Properties=species:S:1:pos:R:3:forces:R:3
C  4.31079  -4.75337    1.17885   0.304776   -0.317112    1.01173  
N  4.34854  -3.36779    1.54784  -0.941335    0.741219    0.124646 
C  5.22054  -2.88518    2.59875  -0.12645    -2.20098     0.0552039
C  3.40495  -2.50829    1.02593  -0.257864    0.0243607   0.371096 
C  3.07997  -2.5639    -0.335232  0.459026   -0.53902     0.460745 
C  2.12087  -1.75724   -0.860203 -1.17135     0.5985     -1.11163  
C  1.41849  -0.822876  -0.104683 -0.392122    0.66985     1.61762  
C  0.227246  0.0828145 -0.21383   0.228096   -0.0767562  -2.98173  
C  0.378982  1.37939   -0.515497  0.552064   -0.228111    0.424178 
C -0.425037  2.45055   -1.04518  -2.90666    -0.444636    0.634632 
C -0.736475  3.59213   -0.244327  1.25403    -0.97507    -0.306978 
C -1.7028    4.47738   -0.604519 -0.489203    0.338217   -1.05338  
C -2.40943   4.25056   -1.81701   0.0783894  -0.0656926   0.432527 
N -3.44474   5.19444   -2.15636  -1.02736     0.513419    0.151082 
O -3.16275   6.37693   -2.00788  -0.0519844  -0.598955   -0.11869  
O -4.57048   4.8046    -2.47956   1.57822     0.00867248  0.124077 
C -2.14932   3.12951   -2.59726  -0.115345    0.108656   -0.13134  
C -1.21097   2.18923   -2.17877  -0.209845    1.26839     0.359586 
C  1.82653  -0.695085   1.21172   0.846195   -0.955078    1.16201  
C  2.72854  -1.56409    1.81974   0.228728    0.634876   -0.626717 
H  3.58954  -4.90789    0.393773 -0.137813   -0.0848674  -0.0627204
H  4.08137  -5.44361    2.03719  -0.158607    0.640785   -0.385562 
H  5.29187  -5.04482    0.855476  0.622999   -0.333568   -0.514166 
H  6.05077  -2.42358    2.12649   0.919813    0.801558   -0.262854 
H  4.78257  -2.23239    3.34705  -0.144417   -0.186696   -0.109577 
H  5.59285  -3.82997    3.04249  -0.00447942  0.669048    0.430728 
H  3.55141  -3.28363   -1.01119   0.00358893  0.36547     0.420084 
H  1.98364  -1.89886   -1.92072  -0.550083    0.299504   -0.190492 
H -0.73229  -0.400986  -0.310968 -0.159133   -0.0817277  -0.140512 
H  1.29549   1.82357   -0.249941  1.71261     0.0599057   0.14222  
H -0.137727  3.70843    0.659424 -0.331039    0.12872    -0.176876 
H -1.92921   5.35762   -0.01127  -0.0357829  -0.224842   -0.113044 
H -2.66707   2.97782   -3.54811  -0.0126095   0.10502     0.488257 
H -1.1359    1.30113   -2.7575    0.415333   -0.485262   -0.145228 
H  1.35335   0.054741   1.81911  -0.0880618   0.061102    0.262703 
H  2.92142  -1.41145    2.87617   0.10767    -0.2389     -0.241642 
36
Energy=-232.060350765 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0775443  5.38774   2.06293   0.0184957  -0.688768   1.09008  
N  1.08684    4.76404   1.2571   -0.331212    0.694821   0.223193 
C  2.06197    5.63427   0.63399   0.589744   -1.18077    0.730907 
C  1.00073    3.42321   0.946863  0.0557508   0.347152  -0.449072 
C  0.660806   2.49302   1.93716  -0.101172    0.98598    0.0864461
C  0.526259   1.17346   1.64253  -0.392131   -1.62308    0.158217 
C  0.730153   0.656469  0.366468  0.352769    0.459101  -1.50245  
C  0.556939  -0.624456 -0.380892  0.0640635  -1.71792    2.20698  
C  1.53783   -1.53711  -0.372966 -0.0927332   1.31127    0.0113861
C  1.70379   -2.92088  -0.714011 -2.19006    -1.81067   -1.42921  
C  1.76478   -3.27828  -2.09608   0.359345    1.08053    0.965727 
C  1.69868   -4.57289  -2.50447   0.254237   -1.03639    0.547433 
C  1.57178   -5.58761  -1.51697   0.0474052   0.708576  -1.08426  
N  1.45505   -6.9259   -2.04306   0.758232   -1.54682    0.7247   
O  0.520572  -7.60237  -1.63195   0.362901    0.572765  -0.32743  
O  2.35543   -7.38049  -2.75467  -1.09757     1.0428     0.481655 
C  1.47614   -5.26462  -0.167995 -0.0163679  -0.382043  -0.143479 
C  1.46744   -3.93066   0.232299  0.510727   -0.211669  -1.20166  
C  1.17734    1.56395  -0.578126 -0.114984    1.67659   -0.219207 
C  1.2319     2.9368   -0.352811  0.533358   -0.627737   0.360655 
H  0.172213   6.45819   1.98807  -0.0451246   0.226868   0.0846799
H  0.084421   5.08766   3.14723   0.362827    0.324142  -0.649075 
H -0.880415   5.0654    1.70176  -0.807917    0.0530293 -0.239807 
H  2.22306    5.19963  -0.320218  0.452472    0.170547  -1.11013  
H  1.81329    6.6872    0.548027 -0.253852   -0.201506   0.208138 
H  2.99189    5.47615   1.21572  -0.0144994   0.636832  -0.238613 
H  0.449711   2.79846   2.9664    0.236716    0.0612717 -0.523093 
H  0.273833   0.572254  2.50184  -0.181897   -0.58819   -0.200529 
H -0.440755  -0.884757 -0.698792 -0.177168   -0.043714   0.0945615
H  2.51417   -1.18193  -0.204493  1.18318     0.901299   1.01289  
H  1.88279   -2.4463   -2.79083  -0.083928   -0.383325   0.0451525
H  1.76584   -4.85197  -3.55119  -0.0872436   0.039686   0.222936 
H  1.4173    -6.04856   0.591733 -0.161138    0.215456  -0.422736 
H  1.28015   -3.74345   1.26145   0.0989907   0.432552   0.475849 
H  1.40488    1.20009  -1.56346   0.00169309  0.0474994 -0.279712 
H  1.53117    3.56006  -1.18859  -0.0939057   0.0538336  0.28887  
36
Energy=-232.432548102 Properties=species:S:1:pos:R:3:forces:R:3
C -2.50538  -1.3408    4.30231    0.617455   0.548866   0.343493 
N -1.81839  -2.02217   3.24331    0.795484   0.166053  -0.139372 
C -1.78706  -3.46907   3.2305    -1.28292    0.838722   0.291313 
C -1.03497  -1.30264   2.36581    0.327783  -0.268599   0.278543 
C -1.49754  -0.087934  1.84428   -0.391483  -0.424775   0.683675 
C -0.723073  0.658487  1.01409    0.519347   1.41187   -0.771505 
C  0.552391  0.270906  0.613903   1.80955   -0.970785   0.0821811
C  1.78259   0.839932 -0.0478056 -2.14861    1.86468   -0.573317 
C  2.15779   0.4768   -1.2817    -0.347266  -0.479189  -0.539318 
C  2.91473   1.13708  -2.31329    2.17496    0.0988464  1.11084  
C  3.1443    0.645105 -3.63496   -1.30621   -0.246902   1.2864   
C  4.07831   1.19832  -4.45273    0.426313   0.829813   0.185998 
C  4.8347    2.29972  -3.96724    0.0771019 -1.23847   -0.81166  
N  5.86039   2.79609  -4.85225   -0.328877   0.854794  -0.749204 
O  6.28044   3.91696  -4.59326    0.223786  -0.428092   0.0550545
O  6.1714    2.17851  -5.87479   -0.436556   0.260482   1.40177  
C  4.6547    2.77595  -2.67341    0.0312336  0.332151   0.120006 
C  3.74934   2.15187  -1.81866    0.522248   0.639208  -1.81928  
C  0.954153 -0.982814  1.04113   -0.428529  -1.24876    1.17236  
C  0.243486 -1.73713   1.97088   -0.2388     0.0643848 -0.859377 
H -3.49447  -1.05676   3.98383   -0.564551   0.222596   0.0618558
H -1.96582  -0.435266  4.69565   -0.30037   -0.640472  -0.707728 
H -2.55407  -2.00896   5.14089   -0.295892  -0.401341   0.462591 
H -1.51091  -3.74569   2.2443     0.426164  -0.493209  -0.789586 
H -1.14624  -3.946     3.96521    0.066781   0.0354981  0.242317 
H -2.84842  -3.76188   3.35672    0.507481  -0.315551   0.228052 
H -2.4739    0.322481  2.119      0.372245  -0.436494  -0.0748912
H -1.2098    1.56142   0.680311   0.442403   0.382897  -0.28083  
H  2.1532    1.74896   0.399989  -0.109548   0.318687  -0.0202289
H  1.88669  -0.491134 -1.5938    -1.11421   -1.08286   -0.444029 
H  2.51113  -0.187767 -3.94189    0.264235   0.204651  -0.11013  
H  4.24243   0.842714 -5.46497    0.0565044  0.0474941  0.270242 
H  5.21028   3.64703  -2.31597    0.0554135 -0.459829  -0.253644 
H  3.73621   2.48844  -0.810774  -0.280078   0.0538237  0.430274 
H  1.90795  -1.35045   0.709215   0.205261  -0.169693   0.0988723
H  0.688931 -2.67453   2.28616   -0.347839   0.129507   0.138259 
36
Energy=-232.072166334 Properties=species:S:1:pos:R:3:forces:R:3
C  0.757346   5.48556   2.04489   -0.233109   0.0518413  -1.23491  
N  0.368681   4.17302   2.4731    -0.664625   1.03395    -0.363556 
C -0.205515   4.06217   3.79868   -0.248754  -1.54203    -0.897027 
C  0.68534    3.06936   1.70946    0.126316   0.00794739  0.533632 
C  0.505876   3.10046   0.320826   0.010884   0.728822    0.561018 
C  0.854059   2.04048  -0.454654   0.296867  -0.870651   -1.3612   
C  1.38588    0.863416  0.0638654  0.461499  -0.671193    1.49318  
C  1.98425   -0.411833 -0.420148  -0.823526   0.511669   -2.32021  
C  1.17944   -1.41465  -0.796687  -0.589389   0.233342   -0.188676 
C  1.37419   -2.54946  -1.66027    1.56174   -1.53757     1.0655   
C  0.360921  -3.43818  -2.13465    0.124699   1.91321     0.744724 
C  0.667341  -4.6205   -2.73081    1.09005   -0.424262   -0.39154  
C  2.038     -4.96479  -2.88466   -1.1882     0.330081    0.110742 
N  2.26882   -6.24872  -3.49972    1.67779   -0.989545   -0.834331 
O  2.28216   -7.23207  -2.76985   -0.410174   0.851168   -0.405905 
O  2.56972   -6.29219  -4.69608   -0.661034   0.348742    1.36476  
C  3.04259   -4.13377  -2.40155    0.188157  -0.2974     -0.309667 
C  2.71463   -2.962    -1.72394   -0.576183  -1.19475    -1.31874  
C  1.4517     0.798602  1.44489    0.161771   1.09512     1.22636  
C  1.2047     1.88984   2.27353   -0.65151   -0.394564   -0.353609 
H  0.371426   6.21779   2.73433   -0.0722765  0.228277    0.0527154
H  0.442199   5.75546   0.999114  -0.124098  -0.25838     0.866774 
H  1.82986    5.51773   2.01827    0.857512   0.370561    0.11479  
H  0.54962    3.56092   4.34994    0.536436  -0.347054    1.41454  
H -0.525343   4.96702   4.3055     0.108407   0.0441224  -0.537689 
H -1.03881    3.34214   3.67489   -0.029955   0.456483    0.472921 
H  0.123074   3.98861  -0.190886   0.0598751 -0.378532    0.430809 
H  0.650023   2.19813  -1.50208    0.293224  -0.471528   -0.345524 
H  3.03226   -0.415047 -0.676812   0.0874595  0.258442   -0.136235 
H  0.212202  -1.42723  -0.381864  -1.44       0.588715    0.147859 
H -0.665     -3.09487  -1.99897    0.199201  -0.279812   -0.116234 
H -0.0973001 -5.28976  -3.11218    0.145655   0.137384    0.163075 
H  4.09601   -4.38249  -2.55531   -0.440454  -0.139211    0.148007 
H  3.51897   -2.42652  -1.2817     0.174845   0.454804    0.160595 
H  1.80087   -0.113231  1.89399    0.140063  -0.137526    0.20651  
H  1.35531    1.74245   3.33756   -0.149163   0.289336   -0.163449 
36
Energy=-232.427978408 Properties=species:S:1:pos:R:3:forces:R:3
C -2.62171    3.86579   -1.15579   -1.2132     0.0672682 -0.442973 
N -2.73803    2.93014   -0.0751295 -0.975623  -0.396501  -0.181009 
C -3.77598    3.1453     0.91508    1.96283   -0.469704   0.865387 
C -1.79312    1.93724    0.0758018 -0.0557304  0.175537   0.204561 
C -1.36284    1.20158   -1.03557   -0.522982   0.61805   -0.134417 
C -0.400088   0.250265  -0.916178   0.357124  -0.307713  -0.672221 
C  0.203644  -0.0700602  0.296289   0.517931   1.08571   -1.18686  
C  1.43866   -0.864175   0.327336   0.287891  -1.32703    0.659179 
C  2.67504   -0.686254  -0.157283  -1.76504    0.874858  -0.375643 
C  3.92419   -1.39672   -0.184578   0.119105  -2.78582    1.2238   
C  4.19462   -2.28598   -1.26977   -0.714656   1.40437    0.228095 
C  5.23156   -3.16387   -1.23473    0.839341   0.0729878  0.591093 
C  6.06413   -3.18104   -0.082579  -0.577237  -0.576726  -1.16518  
N  7.09977   -4.18567   -0.0924827  1.43259    0.481386   0.0865103
O  7.59389   -4.46117    0.993711  -0.37118   -0.121835  -0.403148 
O  7.54356   -4.61076   -1.16303   -1.02747    0.427768   1.0397   
C  5.8026    -2.35008    1.00107    0.300203  -0.0949852  0.0868315
C  4.69201   -1.50978    0.985333   0.604132  -0.56666   -1.09656  
C -0.308887   0.579921   1.40561    0.145021   0.472445   0.39275  
C -1.21858    1.63067    1.32284   -0.138303  -1.02088   -0.34016  
H -1.89767    4.62      -0.896289   0.33402    0.545019  -0.0538296
H -3.58961    4.36156   -1.44426    0.686326  -0.476128   0.651583 
H -2.31825    3.33638   -2.03878    0.388526  -0.0326378 -0.516088 
H -3.69791    4.18063    1.13274   -0.543999   1.1827     0.519329 
H -4.80308    2.86577    0.703308   0.134702  -0.257468  -0.499233 
H -3.37446    2.60487    1.79535   -0.947967   0.188864  -0.189301 
H -1.75137    1.3949    -2.04      -0.0590524 -0.0459937  0.543927 
H -0.176379  -0.243847  -1.8486     0.563277  -0.32539    0.112637 
H  1.177     -1.76279    0.864215   0.661933  -0.545688   0.475076 
H  2.81803    0.13372   -0.801482  -0.225832   1.58285   -0.706992 
H  3.52476   -2.19877   -2.12562    0.26361   -0.208397   0.169656 
H  5.45472   -3.82685   -2.0646    -0.0658206  0.0585849  0.2531   
H  6.46668   -2.33808    1.86943   -0.265145  -0.273769  -0.340693 
H  4.48108   -0.982348   1.88344   -0.293823   0.527646   0.230979 
H  0.0853944  0.3225     2.3717     0.191595   0.0450621  0.268324 
H -1.49787    2.11282    2.25347   -0.0270969  0.0222269 -0.298217 
36
Energy=-232.911029381 Properties=species:S:1:pos:R:3:forces:R:3
C  2.22146   5.43543   -0.817722   0.155026  -0.23727     1.28757   
N  3.05757   4.37308   -1.29663    0.722365   0.0464176   0.454125  
C  4.17684   4.69635   -2.16132   -1.59279   -1.11307    -0.984615  
C  2.7339    3.05882   -1.0331     0.0693102  0.0705158  -0.313155  
C  2.31751   2.68109    0.24964   -0.0535315  0.858329   -0.0811821 
C  1.95069   1.40076    0.518629  -0.434037  -0.0493078   0.736496  
C  1.97873   0.387324  -0.434967  -0.550934   0.442037    0.740778  
C  1.40917  -0.920381  -0.166455   0.65989   -0.538955   -0.371444  
C  0.344025 -1.2456     0.578426   1.29512    0.791382   -0.583149  
C -0.14526  -2.53781    0.911893  -1.1312    -1.40625     0.178496  
C -0.479069 -3.54512   -0.0449121  1.023      1.46076     0.16658   
C -0.998499 -4.74402    0.329235  -0.171306  -0.719155    1.11839   
C -1.20336  -4.98933    1.71443   -0.222918   0.415454   -0.509989  
N -1.78926  -6.25552    2.07768   -0.771095  -1.14526    -0.0663588 
O -1.11076  -7.24362    1.82636   -0.286531   0.547876    0.177584  
O -2.94157  -6.32171    2.51531    1.55813    0.614978   -0.319885  
C -0.918737 -4.01357    2.66316   -0.198767  -0.0645957   0.0439675 
C -0.4596   -2.76144    2.26178   -0.192259  -1.25627    -0.632704  
C  2.50021   0.744104  -1.66644   -0.0660759  0.31327    -0.707979  
C  2.7921    2.05856   -2.02066    0.385914  -0.686357    0.742045  
H  2.49565   6.35438   -1.30842   -0.0281827  0.284434   -0.00950017
H  2.24046   5.58774    0.296845   0.360576  -0.00201162 -0.706554  
H  1.20244   5.17834   -1.0357    -0.724305   0.0370638  -0.278062  
H  3.96982   5.68038   -2.49925    0.345667   0.99509    -0.45301   
H  5.1956    4.61357   -1.79638   -0.147214  -0.218497    0.457327  
H  3.98976   4.02031   -3.0193     0.946516   0.409075    0.0118692 
H  2.2309    3.40649    1.06419    0.23517   -0.138791   -0.502768  
H  1.66462   1.25053    1.5478    -0.227955  -0.584937    0.0164064 
H  2.01328  -1.68261   -0.633646  -0.271907  -0.527376   -0.273013  
H -0.103601 -0.4688     1.1298    -0.600367   0.971037    0.507951  
H -0.274105 -3.29027   -1.08502   -0.136918  -0.261814    0.25975   
H -1.23413  -5.52095   -0.391112  -0.025562   0.189262    0.158019  
H -1.04102  -4.21862    3.73003   -0.157      0.0153066  -0.464927  
H -0.366356 -2.0228     3.02007    0.3569     0.523604    0.183781  
H  2.59659  -0.0190427 -2.41702   -0.0561891 -0.165372   -0.264503  
H  3.12949   2.22981   -3.03721   -0.0665456  0.129401    0.281671  
36
Energy=-232.228620966 Properties=species:S:1:pos:R:3:forces:R:3
C  4.69444   -2.96491   3.12329    0.695814  -0.877337   -0.134048  
N  3.74516   -3.49812   2.1896    -0.492371   0.438201   -1.23596   
C  3.87785   -4.83541   1.64851    1.96327    0.73276     0.736714  
C  2.78888   -2.66289   1.65161    0.179883   0.0188349  -0.32291   
C  2.09305   -1.76878   2.47493    0.573024  -0.53558     0.381708  
C  1.17965   -0.90591   1.9579    -0.688064   0.752941    0.351902  
C  0.860786  -0.860231  0.603867   1.66333    1.45556    -0.476696  
C  0.254546   0.342654 -0.0573532 -1.77845   -0.836758    0.201718  
C  0.64306    1.3321   -0.872952   1.18629   -0.905833    0.657559  
C  0.0175455  2.36317  -1.6616    -2.53981    0.512029    1.14117   
C  0.347424   3.74105  -1.4767     0.853333  -1.545       0.0540489 
C -0.417557   4.73654  -1.99725   -0.678866  -0.0819416  -0.880939  
C -1.57045    4.3805   -2.7489     0.881219   0.642348    0.650984  
N -2.35174    5.49962  -3.2165    -0.803562   0.0937654  -1.62631   
O -3.55684    5.46028  -3.0019     0.696004   0.00853814  0.140623  
O -1.81997    6.36048  -3.92351   -0.155086  -0.931282    1.2399    
C -1.93247    3.04838  -2.915     -0.263407   0.211868   -0.191658  
C -1.18399    2.04039  -2.3121     0.231418   1.39688    -0.355345  
C  1.46772   -1.82399  -0.182618   0.874161  -0.213232   -0.383666  
C  2.4819    -2.65891   0.278684  -1.13716   -0.0884341   0.319142  
H  4.67034   -1.8883    3.09576    0.0395257  0.265209    0.00207332
H  5.74815   -3.31892   2.94953   -0.801519   0.290018   -0.304909  
H  4.44914   -3.32493   4.10422   -0.12483   -0.00940328  0.922747  
H  3.3523    -5.48749   2.29962   -0.716793  -0.956486    0.436719  
H  3.58287   -4.9914    0.615762   0.0526126  0.280238    0.168906  
H  4.95703   -5.03397   1.80381   -0.331308  -0.493374   -0.578933  
H  2.28979   -1.70244   3.54921    0.0227924 -0.297159   -0.470702  
H  0.713226  -0.285466  2.70697   -0.26661    0.528444   -0.324643  
H -0.784796   0.21279   0.201704  -0.859692   0.691966   -0.390908  
H  1.67909    1.49739  -0.957308   1.67594   -0.327807    0.00187047
H  1.25684    3.93314  -0.906745  -0.307873   0.166132   -0.130552  
H -0.16043    5.78427  -1.87819   -0.105827  -0.231576    0.0288332 
H -2.79759    2.77611  -3.52544    0.195836   0.280846    0.358945  
H -1.5715     1.05329  -2.38113    0.178264  -0.609594    0.00332283
H  1.20792   -1.86596  -1.22464    0.0735053  0.0845438  -0.315312  
H  2.93414   -3.32832  -0.445138   0.0149939  0.0896804   0.32461   
36
Energy=-233.716046139 Properties=species:S:1:pos:R:3:forces:R:3
C  2.47199    5.54414   0.540619  -1.05288     0.85522    -0.839928 
N  1.9644     4.82325  -0.615379   0.385483    0.332424    1.05215  
C  1.69415    5.5335   -1.82704   -0.628464    0.432116   -0.328476 
C  1.78297    3.49176  -0.500509  -0.544255   -1.29439    -1.07504  
C  1.75829    2.78217   0.710748   0.133403   -0.182266    0.259513 
C  1.57733    1.40279   0.756805  -0.184135    0.106693    0.419662 
C  1.33587    0.651831 -0.409479   0.287491    0.664578    0.272273 
C  1.10787   -0.772574 -0.423384   0.37174    -0.175676    0.267877 
C  0.616723  -1.47952   0.626915  -0.150194   -0.0356843  -0.853408 
C  0.45439   -2.92195   0.609785  -0.514739    0.952759    1.85265  
C  0.835843  -3.69995  -0.448386   0.284871   -0.581974   -0.303972 
C  0.898321  -5.06342  -0.347957  -0.623031   -0.00291238 -0.203072 
C  0.387785  -5.67676   0.795657   0.4665      0.303314   -0.148948 
N  0.382471  -7.09714   0.812672  -0.718917    0.58278     0.665555 
O  1.00317   -7.68413  -0.0417233  0.118966   -0.468111   -0.0382563
O -0.312718  -7.59196   1.68463    0.226897   -0.637881   -0.108958 
C -0.071218  -4.91982   1.88408   -0.488678    0.124806    0.164346 
C -0.0537414 -3.5409    1.78665    0.902233   -0.254115   -0.654686 
C  1.39538    1.37583  -1.61197    0.055522   -0.565478   -1.00804  
C  1.58832    2.72915  -1.69692    0.174514    0.0457328   1.51861  
H  3.02762    6.39158   0.137308   0.279231   -0.0610605   0.381012 
H  3.05299    4.88372   1.14212    0.671132   -0.122613    0.271061 
H  1.64779    5.94868   1.16529    0.223241   -0.145735   -0.22582  
H  2.53839    5.52731  -2.55219   -0.417904   -0.0840929   0.366594 
H  0.784117   5.08231  -2.2747     0.538566    0.338114   -0.0700393
H  1.43199    6.58966  -1.60887    0.280205   -0.532259    0.015933 
H  1.90072    3.33748   1.63981   -0.0715853  -0.42456    -0.237597 
H  1.63637    0.894912  1.74117   -0.135072    0.413834   -0.791526 
H  1.45681   -1.28343  -1.33944   -0.432481    0.353644    0.571427 
H  0.249963  -0.961871  1.50789    0.162914   -0.0622191  -0.155626 
H  1.1157    -3.22414  -1.34602    0.396579    0.249653   -0.815795 
H  1.20758   -5.62979  -1.21403    0.0554612  -0.23436     0.244798 
H -0.496138  -5.41138   2.77392    0.410318    0.180276   -0.606171 
H -0.260967  -2.88562   2.61209   -0.347647   -0.16488     0.21556  
H  1.31973    0.803422 -2.55308   -0.116295    0.334119    0.495063 
H  1.64792    3.26667  -2.61223    0.00100744 -0.239795   -0.568717 
36
Energy=-232.928365854 Properties=species:S:1:pos:R:3:forces:R:3
C  3.25308    1.23154   -5.4046    1.00287    0.205128    0.94008  
N  3.36349    0.212451  -4.3728    0.029344   0.993724   -1.48603  
C  4.2669    -0.872701  -4.60422   0.45385   -0.74891     0.651763 
C  2.5854     0.315644  -3.27603  -0.178136  -0.983906    1.42484  
C  1.48393    1.17655   -3.14605  -0.122982   0.110795    0.177389 
C  0.728714   1.24096   -1.97856  -0.723977   0.0592394   0.54331  
C  0.985925   0.390152  -0.88657   1.97674   -0.573773    0.751789 
C  0.445387   0.179043   0.476572 -1.72614    1.15705    -1.05317  
C  0.980377   0.0266886  1.7154   -0.931904   0.23999    -1.72851  
C  0.111593  -0.0771998  2.87751   2.427      0.511419    0.773015 
C -1.18578   -0.509856   2.88939  -0.313693  -0.260274   -0.0139833
C -1.83586   -0.789605   4.0608   -0.277944   0.794986    0.23538  
C -1.22259   -0.451247   5.26666   0.591092   0.100421   -0.148858 
N -1.96087   -0.630412   6.46771  -0.381153  -0.441155   -0.754564 
O -1.36995   -0.936608   7.47612  -0.03344    0.223178    0.413255 
O -3.16874   -0.53261    6.32656  -0.0134523  0.00195846  0.693858 
C  0.0862619  0.0527546  5.30115   0.208509   0.35132     0.0862471
C  0.749866   0.255891   4.1055   -0.686842  -1.03116    -0.179986 
C  2.11018   -0.440786  -1.02554   0.989145  -0.55425     0.191993 
C  2.88616   -0.518497  -2.15148  -0.784243   0.996734   -0.792254 
H  2.78572    2.07911   -4.90185   0.0685362  0.0993705  -0.666068 
H  2.71057    0.865588  -6.2456   -0.611332  -0.0562273  -0.663156 
H  4.25564    1.55801   -5.7531   -0.373762  -0.275069    0.232283 
H  4.88839   -0.779899  -5.52279  -0.606249   0.272989    0.755944 
H  4.9053    -0.926317  -3.69775   0.320498  -0.163624   -0.774201 
H  3.72371   -1.83952   -4.64911   0.146959   0.333372   -0.14902  
H  1.22852    1.8223    -3.98841  -0.196734  -0.166827    0.544681 
H -0.0860216  1.99119   -1.91724   0.533326  -0.631605   -0.0517062
H -0.649716   0.21476    0.330427  0.268306   0.0476445   0.846664 
H  2.05805    0.0236054  1.84654  -0.272126   0.112149    0.124992 
H -1.67419   -0.657141   1.96732  -0.484115  -0.400849   -0.791749 
H -2.85978   -1.12987    4.01279   0.0888186 -0.115263    0.31107  
H  0.554786   0.341086   6.25581  -0.396017  -0.315226   -0.530617 
H  1.79106    0.511851   4.04144   0.0588279  0.329225    0.320782 
H  2.4078    -1.04247   -0.148929 -0.208444   0.215604   -0.671165 
H  3.74491   -1.13864   -2.24217   0.15887   -0.438181    0.435704 
36
Energy=-232.206621902 Properties=species:S:1:pos:R:3:forces:R:3
C  3.52867  -2.87354  -4.4754    0.770012   -1.36858     0.503202 
N  3.69816  -2.86768  -3.03147  -0.287476   -0.103166   -1.67192  
C  4.76754  -3.63065  -2.46474   0.368413   -0.102103    0.800342 
C  2.82686  -2.14486  -2.29843  -0.286126    0.402705    1.90659  
C  1.6064   -1.63387  -2.76814  -0.0414327   0.0204097   0.0295144
C  0.757475 -0.884198 -1.9589   -0.561707    0.379597    0.42225  
C  1.04457  -0.658597 -0.599064  1.53548     0.528599   -0.871426 
C  0.431383  0.164615  0.45865  -1.55812     0.766809   -0.0859489
C  0.6346    1.45841   0.81771   1.29936    -0.549199    1.33342  
C  0.134437  2.14931   2.07858  -2.05645    -2.88338    -2.22337  
C  0.350271  3.45056   2.44005   0.272449    0.0705609  -0.44382  
C -0.583125  4.16152   3.1446   -0.0149115  -0.319833    1.08576  
C -1.69151   3.48953   3.659     0.994818   -0.477455   -0.289248 
N -2.55827   4.244     4.4948   -1.26297    -0.124286   -0.341724 
O -2.33091   4.32487   5.67869   0.013701    0.149573   -0.218779 
O -3.51823   4.70472   3.89927   0.0720389   0.259928    0.609169 
C -1.92397   2.1376    3.36482   0.00729639 -0.199286    0.631812 
C -1.00283   1.46072   2.58728   0.0677776   1.32298    -0.0406265
C  2.28394  -1.15166  -0.157979  0.452167    0.134547    0.789788 
C  3.15188  -1.87785  -0.929511 -1.04161     0.018686   -1.34044  
H  4.52626  -2.70798  -4.88399  -0.154804    0.210212   -0.430489 
H  2.81217  -2.13488  -4.75207   0.0688361   0.490412   -0.423572 
H  3.17282  -3.85842  -4.84493   0.0982808   0.295509    0.164979 
H  5.57158  -3.90981  -3.18182  -0.734174    0.452889    0.356544 
H  5.17239  -3.01203  -1.63678   0.492635   -0.606046   -0.671803 
H  4.38788  -4.55949  -1.99046   0.123921    0.191581   -0.293654 
H  1.33022  -1.82421  -3.80704  -0.235168    0.236371    0.532624 
H -0.158731 -0.452604 -2.41133   0.639091   -0.382563    0.409105 
H -0.372317 -0.435166  0.92364   0.492392    0.382036    0.0921679
H  1.40845   2.0436    0.330581 -0.0605382  -0.189985   -0.248686 
H  1.24636   3.91402   2.1356    0.755562    0.621075   -0.495886 
H -0.362227  5.18672   3.40276  -0.2668      0.00938963  0.0222771
H -2.78848   1.60715   3.79523   0.452669    0.46418    -0.289313 
H -1.16339   0.46951   2.20595  -0.310545    0.0123518   0.50568  
H  2.59264  -0.900041  0.871799 -0.197419   -0.251282   -0.524004 
H  4.09521  -2.23352  -0.592066  0.0933453   0.136764    0.709495 
36
Energy=-232.4252216 Properties=species:S:1:pos:R:3:forces:R:3
C  5.70714    3.64994    0.888572 -0.496389    1.09304    1.21218   
N  4.26739    3.6535     1.09047   1.16968    -0.487947   0.392301  
C  3.6354     4.85304    1.54899  -0.602778    0.594075  -0.496573  
C  3.59618    2.50556    0.865387 -1.79999    -0.670076   0.166051  
C  4.18578    1.23782    0.737049 -0.0134048  -0.0962468 -0.041262  
C  3.43286    0.0926996  0.493407 -0.352857   -0.795034   0.00137306
C  2.0267     0.133966   0.434469 -0.204175    1.41812   -1.34231   
C  0.944446  -0.827196   0.131201  0.814641   -1.64332    0.134323  
C  0.0696745 -0.957492  -0.899295 -1.21141     1.11767    1.41448   
C -1.13839   -1.87738   -0.865669  3.97089    -0.980875   0.640849  
C -2.30113   -1.82881   -1.58414   0.115303    0.44962   -0.339119  
C -2.98035   -2.96744   -1.9236   -0.476092   -0.0945393  0.932205  
C -2.57575   -4.18138   -1.36921  -0.084179    0.719497  -0.213615  
N -3.38396   -5.3112    -1.66647   1.03171    -0.499677   0.498627  
O -4.56125   -5.14855   -1.88409  -0.118337   -0.144393  -0.202004  
O -2.78653   -6.37397   -1.62128  -0.592441   -0.350623  -0.181593  
C -1.42226   -4.27046   -0.575598 -0.0673999  -0.204832   0.575153  
C -0.710463  -3.11567   -0.309072 -0.936488   -0.19817   -0.97267   
C  1.45962    1.41542    0.534488 -0.764837    0.595324  -0.180303  
C  2.16947    2.56547    0.756804  1.42587    -0.82041   -0.018951  
H  5.94221    4.62078    0.450676  0.35614    -0.156588  -0.229579  
H  5.97778    2.81686    0.281723  0.279054   -0.08293   -0.608496  
H  6.25696    3.57249    1.85027  -0.201912    0.0288936 -0.275249  
H  4.11823    5.35712    2.41583  -0.00558249 -0.525614  -0.634232  
H  3.60555    5.52521    0.666141  0.0367225   0.3094     0.577659  
H  2.57603    4.65102    1.81115   0.879122    0.237025   0.201006  
H  5.2717     1.16054    0.818489 -0.491523   -0.299982  -0.0457503 
H  3.96671   -0.866584   0.334706 -0.437743    0.684401   0.196645  
H  0.993438  -1.58455    0.934876 -0.579164    0.201473  -0.363165  
H  0.0541222 -0.221052  -1.6968    0.0830815  -0.0212674  0.112077  
H -2.65433   -0.889062  -1.9044   -0.27622     0.894805  -0.584434  
H -3.89283   -2.87202   -2.49349   0.0747825  -0.308605  -0.0590391 
H -1.123     -5.22837   -0.120764 -0.259794    0.508491  -0.465121  
H  0.248278  -3.1087     0.175141 -0.188341   -0.484491   0.169751  
H  0.369204   1.50085    0.383699  0.614975   -0.0140844  0.226167  
H  1.73356    3.53337    0.815213 -0.690915    0.0278639 -0.197377  
36
Energy=-232.827978505 Properties=species:S:1:pos:R:3:forces:R:3
C -2.23      0.692783  4.76484    0.380171  -1.08896   -0.620007 
N -0.854379  0.409204  4.38684   -0.526251   0.0322986 -0.125635 
C  0.122851  0.18258   5.40687   -0.166442  -0.0585072  1.24068  
C -0.521357  0.39693   3.07997    1.27558   -0.267453  -0.884923 
C -1.3217    0.893015  2.03851    0.0620455 -0.152202  -0.477787 
C -0.920664  0.838542  0.706688   0.0257133  0.292266  -0.849256 
C  0.346041  0.346629  0.337982   1.75149   -1.44745    0.683844 
C  1.12862   0.176255 -0.908707  -2.28461    1.47247   -0.564196 
C  2.19966  -0.555052 -1.31143   -1.23169    0.368359   0.245418 
C  2.69748  -0.521466 -2.67481    1.10807   -1.327      1.39888  
C  2.24937   0.352703 -3.62641    0.100994   0.448439  -0.506383 
C  2.90365   0.509977 -4.81815   -0.333093  -0.498033  -0.309654 
C  3.93713  -0.369891 -5.1382    -0.0363147 -0.478486   0.314695 
N  4.50275  -0.274121 -6.43854    0.159933   0.88505    0.758511 
O  5.10635  -1.21387  -6.89936    0.0394186 -0.159879  -0.273734 
O  4.37342   0.831027 -6.93892    0.221246  -0.233898  -0.832304 
C  4.39198  -1.32442  -4.21609   -0.166528  -0.568206   0.0344371
C  3.76218  -1.41269  -2.98858   -0.0756712  1.15208   -0.163917 
C  1.11756  -0.172523  1.39105    0.665775  -0.637212   0.970329 
C  0.748637 -0.151745  2.70991   -1.28067    0.572824  -0.615567 
H -2.68356   1.11736   3.86842   -0.315729   0.155138   0.839008 
H -2.27035   1.32679   5.62038   -0.0638431  0.62264    0.454575 
H -2.7713   -0.247122  5.00303    0.250749   0.283539  -0.0254948
H  1.10071  -0.202458  5.04058   -0.982867   0.565971   0.586817 
H  0.254651  1.13551   5.96066    0.292829  -0.346975  -0.159434 
H -0.281205 -0.54212   6.144      0.225931   0.146796  -0.306856 
H -2.29415   1.32035   2.29057    0.363598  -0.13675   -0.641869 
H -1.62929   1.18563  -0.0729185  0.579692  -0.142063   0.557842 
H  0.615549  0.864481 -1.60512    0.631034  -0.513877  -0.389326 
H  2.67444  -1.24904  -0.624734  -0.010552   0.0707998 -0.251473 
H  1.39789   0.935215 -3.41167   -0.637187   0.690107   0.0847513
H  2.5076    1.21538  -5.53371    0.306628  -0.0429585 -0.113257 
H  5.19214  -2.03242  -4.48533   -0.446643   0.587552   0.0629205
H  4.12411  -2.01847  -2.1788     0.138084  -0.383221  -0.163835 
H  2.06952  -0.665729  1.12729   -0.602866   0.492699   0.411269 
H  1.33187  -0.561417  3.49875    0.58197   -0.355889  -0.369073 
36
Energy=-232.765131641 Properties=species:S:1:pos:R:3:forces:R:3
C  6.30769   1.79388   -1.96066   -0.802036   0.329323   0.951317  
N  5.92613   0.886761  -0.88958    0.110122   0.651077  -0.380385  
C  6.93885   0.350349  -0.0334026  1.17008    0.0766538 -0.0305376 
C  4.62796   0.55242   -0.741458  -1.01429   -0.893106   1.00456   
C  3.62057   0.787903  -1.69066   -0.340253   0.0366874  0.0308251 
C  2.29497   0.426184  -1.4682    -0.359793   0.0989664 -0.161444  
C  1.90464  -0.263649  -0.304486   0.565979   0.835435  -0.174918  
C  0.558516 -0.593708   0.144247  -0.751732  -0.0354586 -0.68817   
C -0.53815   0.196701   0.0150096  0.187404   0.340382   2.07837   
C -1.82759  -0.0881417  0.758206   1.73539   -2.16678   -2.97095   
C -2.77181   0.750177   1.28374    0.189186   0.471123  -0.167029  
C -4.08732   0.382358   1.36852    0.0827041 -0.479343   0.733124  
C -4.43541  -0.937571   1.08337    0.23173    0.508398  -0.30965   
N -5.79474  -1.29989    1.28017    0.664277  -0.782452   0.00228074
O -6.6131   -0.417868   1.3904    -0.445362  -0.0282014  0.0170583 
O -5.99303  -2.50008    1.37333   -0.623521   0.122534  -0.0299211 
C -3.48788  -1.85151    0.598381   0.228383  -0.543137   0.451006  
C -2.17869  -1.43283    0.450241  -1.0912     0.663051   0.177779  
C  2.92122  -0.46154    0.644784  -0.134996  -0.633963   0.842138  
C  4.23153  -0.104109   0.467953  -0.516111   0.602506  -1.47858   
H  5.4798    1.75385   -2.66957    0.820469   0.196042  -0.282051  
H  7.25286   1.52526   -2.373      0.513882  -0.301052  -0.459908  
H  6.37695   2.83571   -1.58259    0.0172608 -0.348697  -0.0731306 
H  6.58565   0.0779922  0.986252   0.538517   0.28004   -0.9576    
H  7.38145  -0.528424  -0.547198  -0.110326   0.0562082  0.500369  
H  7.76276   1.08675    0.0700571 -0.449849  -0.239079   0.0660583 
H  3.89356   1.28402   -2.62402   -0.589255  -0.230528   0.291698  
H  1.5372    0.702302  -2.22974    0.575063  -0.360121   0.551338  
H  0.479262 -1.61154    0.568079   0.0472922  0.846845   0.208726  
H -0.449339  1.18259   -0.430786   0.0330815 -0.119211   0.157144  
H -2.47161   1.71023    1.59778    0.190246   1.0624     0.123802  
H -4.79182   1.08377    1.79065   -0.188655  -0.19169   -0.168647  
H -3.76505  -2.8991     0.399048  -0.026112   0.745217   0.0417112 
H -1.4199   -2.01927   -0.0335317 -0.271103  -0.391762   0.0896946 
H  2.6307   -0.900912   1.61514    0.195288   0.122653  -0.568966  
H  4.99135  -0.243283   1.1984    -0.381771  -0.300955   0.582884  
36
Energy=-232.408664282 Properties=species:S:1:pos:R:3:forces:R:3
C -3.95818   2.16588   -1.45031   -1.42253    -0.542761    0.996718   
N -3.53921   1.03826   -0.633718   0.00573936  1.09697     0.000363248
C -4.49826   0.333092   0.161125  -0.868318   -0.526261   -0.56663    
C -2.22739   0.725312  -0.621037   1.34781    -1.21698     0.797101   
C -1.19601   1.55144   -1.09544    0.120875   -0.185062   -0.199596   
C  0.139568  1.16068   -1.06252    0.553704    0.0240717   0.111908   
C  0.53637  -0.0594781 -0.482664  -1.76333     0.673316    0.636084   
C  1.89225  -0.510689  -0.22712    2.50333     0.263433   -0.201914   
C  2.75929  -0.119576   0.742102  -1.20465     0.738689   -0.117719   
C  4.21391  -0.302597   0.956183   0.0357799   0.300703   -2.07805    
C  4.61011  -1.53858    1.38732    0.333461   -0.272217   -0.00336161 
C  5.88672  -1.99016    1.18879    0.893743    0.287309    0.601756   
C  6.84553  -1.10166    0.703054  -0.990833    0.385441   -0.321318   
N  8.18506  -1.56373    0.600435   0.543054   -0.0331668   0.541878   
O  8.45289  -2.33728   -0.288216   0.2425      0.0172979   0.0426105  
O  8.9307   -1.17625    1.48493    0.0429987  -0.18683    -0.595758   
C  6.49775   0.197589   0.303923   0.30304     0.16785     0.541653   
C  5.18418   0.604859   0.444912  -0.998072   -1.0785     -0.0402304  
C -0.512862 -0.883563  -0.0425374  0.344263   -0.92691     0.230365   
C -1.83834  -0.540052  -0.0748136  0.303605    1.46286    -0.84794    
H -4.54244   1.72687   -2.25991    0.0251601   0.401796   -0.429635   
H -3.10279   2.71365   -1.77246   -0.00290679  0.219657   -0.462408   
H -4.62361   2.85752   -0.891743   0.310647   -0.327633   -0.118216   
H -4.52047   0.586858   1.24451    0.123012    0.0975899  -0.662087   
H -5.48529   0.521942  -0.31029    0.346562   -0.0334599   0.561785   
H -4.32063  -0.758159   0.0640194 -0.357109    0.553129    0.153294   
H -1.46199   2.52371   -1.51467    0.602826   -0.37969     0.0983535  
H  0.897592  1.83187   -1.51562   -0.515917   -0.470395    0.5158     
H  2.22975  -1.13678   -1.07328    0.368042    0.163383    0.564163   
H  2.40657   0.470033   1.58266   -0.663138    0.301279   -0.189781   
H  3.89779  -2.15969    1.85344   -0.678163   -0.736502    0.227795   
H  6.14609  -2.97513    1.54805    0.227018   -0.00225834 -0.229121   
H  7.2652    0.90181   -0.0554005 -0.462222   -0.552598    0.155919   
H  4.80374   1.52753    0.0478754  0.240245    0.284105    0.021311   
H -0.248149 -1.89318    0.317531  -0.119369    0.609354   -0.00920064 
H -2.62724  -1.17655    0.245747   0.229156   -0.577014    0.274108   
36
Energy=-232.565879223 Properties=species:S:1:pos:R:3:forces:R:3
C  0.279722  3.03719   4.99346   0.630105    -0.267175  -1.11874  
N -0.391549  2.68097   3.75326   0.22551      0.254578   0.190454 
C -1.76215   3.04896   3.57163  -0.745433     0.695899   0.733383 
C  0.280858  1.9908    2.80959  -0.173296    -0.638714  -1.52459  
C  1.50483   1.33267   3.00965   0.256185     0.0979654 -0.116009 
C  2.15194   0.646214  1.98614   0.571721    -0.465261  -0.47097  
C  1.57544   0.513397  0.70846  -1.9049       0.589841  -0.83335  
C  1.90209  -0.245368 -0.514002  1.85131     -0.458071   1.41969  
C  1.21289  -0.768883 -1.56045   1.32635      0.202243   2.68557  
C  1.93832  -1.69578  -2.44496  -1.35796      2.14774   -2.05335  
C  2.47325  -2.93655  -2.23317  -0.226434     0.0953075  0.451734 
C  2.83285  -3.74786  -3.27505   0.860924     0.30875   -0.395952 
C  2.8232   -3.225    -4.56781  -0.389957     0.572573   0.190662 
N  3.31779  -4.03748  -5.62369  -0.0585616   -0.561493   0.676147 
O  2.77729  -3.98331  -6.70293   0.2469       0.0770858 -0.339516 
O  4.21703  -4.79184  -5.29092  -0.000857293 -0.0422546 -0.659371 
C  2.33921  -1.93392  -4.82701   0.19916      0.309957  -0.250374 
C  1.91091  -1.16094  -3.76386  -0.225851    -1.39878    0.0988689
C  0.36685   1.2047    0.521051 -0.97155      0.512177  -0.299873 
C -0.289571  1.90389   1.49889   1.29268     -0.295012   0.834225 
H  0.740852  2.11405   5.34661  -0.138731     0.229828   0.633862 
H -0.401945  3.4797    5.6827   -0.43892      0.016836   0.486975 
H  1.09409   3.76536   4.79414  -0.3196      -0.244249   0.0401304
H -2.17798   2.82819   2.56318   0.250487     0.114955   1.24196  
H -2.35129   2.5404    4.36308  -0.0641558    0.0788384 -0.485985 
H -1.8745    4.13646   3.76273  -0.0283137   -0.317534  -0.229712 
H  1.96238   1.37878   3.99977   0.0748411   -0.0997871 -0.542611 
H  3.14892   0.206258  2.19322  -0.799413     0.165084  -0.133879 
H  2.98419  -0.436043 -0.393223 -0.326009    -0.634813  -0.777406 
H  0.156938 -0.548055 -1.68211   0.306789    -0.289606  -0.291226 
H  2.57623  -3.27599  -1.24089  -0.0825769   -0.467398   0.954797 
H  3.2491   -4.71904  -3.05138  -0.106435    -0.0465353 -0.30927  
H  2.35796  -1.51872  -5.84743  -0.0235285   -0.437162   0.569674 
H  1.40736  -0.219381 -3.88045   0.244509     0.207614  -0.328039 
H -0.059408  1.2144   -0.497409  0.142841    -0.0266247  0.724087 
H -1.19593   2.43756   1.34406  -0.0978253    0.0131944 -0.772003 
36
Energy=-233.178333712 Properties=species:S:1:pos:R:3:forces:R:3
C  3.86711    4.29916  -2.74072   -1.17137    1.02075   -0.0704196 
N  2.55954    3.69679  -2.94339    1.15723    0.408348   0.148922  
C  1.66754    4.24752  -3.91636   -0.456789   0.700387  -0.088974  
C  2.23958    2.61293  -2.20728   -1.41091   -1.26597    0.234564  
C  2.9253     2.18628  -1.05879    0.26437   -0.0519583 -0.0568624 
C  2.54739    1.04885  -0.35098   -0.0884518 -0.0391862  0.448027  
C  1.40809    0.302876 -0.708718   0.34124    1.46546   -0.544506  
C  0.87326   -0.813986  0.0373805  0.682252  -0.632677   0.733548  
C  0.548646  -0.826971  1.35593    1.07649   -0.696316  -2.2267    
C  0.270166  -2.11728   1.98423   -2.0281     1.86969    1.44705   
C  0.949866  -3.30017   1.88778    0.242049   0.180376  -0.23377   
C  0.700865  -4.33999   2.74208   -0.692727  -0.402267  -0.0156127 
C -0.391337  -4.25366   3.60482    0.414183   0.735509  -0.111791  
N -0.681722  -5.38773   4.40955   -0.641573  -0.153726  -0.295581  
O  0.212271  -5.85805   5.07242   -0.0400448 -0.23534    0.138755  
O -1.81715   -5.81985   4.2976     0.277178  -0.0711938  0.478361  
C -1.1561    -3.08096   3.69556   -0.559473  -0.138078  -0.174361  
C -0.836614  -2.01623   2.87368    1.10657   -0.717247   0.402665  
C  0.75525    0.728566 -1.8776    -0.693891  -0.760118  -0.398881  
C  1.1086     1.83153  -2.60873    1.31809    0.341728   0.864021  
H  4.06749    4.88106  -3.64116    0.464726  -0.156724   0.121014  
H  4.58196    3.53384  -2.54377    0.656684  -0.388191  -0.176385  
H  3.86355    5.0011   -1.88024   -0.0305284 -0.214413  -0.257884  
H  1.54187    3.61601  -4.82412    0.0672508  0.294612   0.496584  
H  0.692601   4.4166   -3.41334    0.202195  -0.168453  -0.51261   
H  2.0201     5.24982  -4.23715   -0.0602189 -0.623222   0.150723  
H  3.78993    2.76415  -0.726682  -0.276967  -0.376509   0.00755783
H  3.17286    0.728802  0.507365  -0.607257   0.278722  -0.563024  
H  0.89025   -1.7481   -0.553399  -0.333162   0.358245   0.533231  
H  0.507034   0.102312  1.91566   -0.0512692 -0.398838  -0.0126729 
H  1.70179   -3.38863   1.15482    0.878632  -0.0851996 -0.575294  
H  1.26784   -5.25146   2.62266   -0.0673828 -0.0263767  0.307715  
H -2.03251   -3.0291    4.36132    0.632851  -0.14553   -0.315579  
H -1.2798    -1.04219   2.96612   -0.418685  -0.091995   0.0807995 
H -0.0759009  0.104642 -2.25038    0.321062   0.427997   0.303152  
H  0.618588   2.13731  -3.50128   -0.474242  -0.242299  -0.265785  
36
Energy=-232.531554851 Properties=species:S:1:pos:R:3:forces:R:3
C  7.02348    -0.203697   0.0127741 -1.18022   -0.467281   -0.485224  
N  5.9422     -0.672366   0.864978  -0.0258497  0.561839   -0.334401  
C  6.25437    -1.24392    2.13898    1.12064   -0.0134845   0.497299  
C  4.66806    -0.572378   0.434218  -1.78771   -0.283198    0.433873  
C  4.28196    -0.318336  -0.891553   0.0134788  0.00982228 -0.0292893 
C  2.94534    -0.216237  -1.26646   -0.785217   0.0465284  -0.293134  
C  1.90287    -0.435153  -0.345703   1.1418     1.1917      0.949683  
C  0.440209   -0.278459  -0.409008  -1.74174    0.396322   -1.38265   
C -0.339454    0.82202   -0.250269   0.959225   0.0374097   0.758834  
C -1.81285     1.07988   -0.272401   0.432859  -2.88474     0.781906  
C -2.33434     1.60964   -1.42041   -0.257227   0.184445   -0.299827  
C -3.63858     1.39868   -1.77751   -0.470139   0.67033     0.437475  
C -4.49512     0.787589  -0.862309   0.64405   -0.23262    -0.192915  
N -5.86179     0.67616   -1.23327   -0.0174847  0.0600225   0.881446  
O -6.13757     0.685972  -2.40956   -0.333529  -0.0578391  -0.107056  
O -6.64318     0.636242  -0.297161  -0.326053  -0.169212   -0.457794  
C -4.01726     0.281419   0.355782  -0.244248   0.467163    0.457571  
C -2.67817     0.441065   0.660037   0.548497   0.0201048  -1.14605   
C  2.31065    -0.657135   0.980251  -0.45147   -0.123425    0.74323   
C  3.61486    -0.746837   1.38879    0.5272     0.31491    -1.57525   
H  7.37154    -1.07869   -0.537485   0.623081   0.130344   -0.12088   
H  7.77504     0.276379   0.596057   0.665212   0.0923297   0.386087  
H  6.63809     0.528351  -0.727993   0.227827  -0.35403     0.603188  
H  5.3813     -1.63115    2.71031    1.01365    0.113444   -0.705646  
H  7.00296    -2.04548    1.96799   -0.405915   0.0728854   0.253185  
H  6.76558    -0.480633   2.76177   -0.242212  -0.247367   -0.00872744
H  5.06312    -0.184057  -1.64226   -0.515259  -0.0409987   0.114492  
H  2.7104      0.0536108 -2.31641    0.125212  -0.299658    0.782358  
H  0.00400672 -1.24377   -0.724898  -0.349237   0.565312    0.267921  
H  0.107882    1.77029    0.0312777  0.723965  -0.0420798  -0.136786  
H -1.69826     2.16455   -2.05121    0.632244   0.332836   -0.780162  
H -3.99862     1.83896   -2.69567   -0.228562  -0.260801    0.0211332 
H -4.70454    -0.177739   1.08437    0.351767   0.218596   -0.621419  
H -2.20191    -0.0253973  1.50223   -0.218293  -0.0229327   0.289622  
H  1.52127    -0.724384   1.74928    0.443305  -0.0856977  -0.414476  
H  3.91465    -0.899193   2.39733   -0.613657   0.0990246   0.432386  
36
Energy=-233.354259415 Properties=species:S:1:pos:R:3:forces:R:3
C -1.64343   -4.89075   3.16332  -0.428056  -0.957931  -1.63223  
N -0.768058  -4.39212   2.13427  -1.27846    0.315819   0.59695  
C  0.3113    -5.17605   1.75296   1.29921   -0.932679  -0.16252  
C -0.838285  -3.09152   1.75033  -0.174851   1.40359   -0.348459 
C -2.05249   -2.46543   1.37648  -0.349972  -1.41347   -0.092975 
C -2.09806   -1.26083   0.731057 -0.33118    0.0326118  0.511583 
C -0.956795  -0.487156  0.546551  0.573873  -0.65531    0.529963 
C -0.835598   0.733193 -0.170358 -1.3781     0.620266  -0.856417 
C -1.85654    1.45349  -0.74214   0.573161  -0.0732338  1.04432  
C -1.78082    2.73259  -1.41664  -0.258164  -0.189063  -0.502865 
C -0.684679   3.14074  -2.20542  -0.367899  -0.847073   0.336243 
C -0.677406   4.31156  -2.89013  -0.0719534  0.962927  -0.528619 
C -1.79847    5.16751  -2.8614    1.25661   -1.00033   -0.0643078
N -1.72973    6.36841  -3.61884   0.406237   0.20738   -0.536329 
O -0.800002   6.57601  -4.393    -0.13161   -0.710423   0.585912 
O -2.62045    7.16831  -3.47645  -0.988428   0.543751   0.339286 
C -2.91544    4.73809  -2.15268  -0.0901625  0.621022  -0.233907 
C -2.92621    3.55408  -1.45263   1.12285    0.286489  -0.328614 
C  0.225834  -1.02057   1.10563   0.315281  -0.192781  -0.115649 
C  0.309098  -2.27769   1.66646  -0.552184   0.35994   -0.294529 
H -1.15975   -4.91703   4.09587   0.922414  -0.321583   1.33445  
H -2.0218    -5.9241    2.90541   0.166555   1.07326    0.231392 
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H -2.98212   -3.06863   1.42531   0.646279   0.498418   0.111879 
H -3.07228   -0.918251  0.452364 -0.219901   0.272166  -0.353046 
H  0.195082   0.977253 -0.255946  0.495106   0.799855  -0.401372 
H -2.87784    1.16466  -0.485495  0.298964  -0.0854804 -0.160173 
H  0.0831743  2.42048  -2.38422   0.578071  -0.129356   0.230507 
H  0.171891   4.61308  -3.49886  -0.154717  -0.122447   0.127933 
H -3.77026    5.3838   -2.21217  -0.401647   0.0459297  0.175804 
H -3.78839    3.27719  -0.915301 -0.788913  -0.274045   0.43443  
H  1.14183   -0.437462  1.05231  -0.160212  -0.0156145  0.0222707
H  1.24663   -2.61997   2.06275   0.174456  -0.0541284 -0.0090545
36
Energy=-229.199622094 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63752   2.52048   -0.922431   0.230305    1.49798   -0.129507 
N -5.20269   2.60025   -1.01648   -0.815489   -0.656294   0.150094 
C -4.64431   3.69183   -1.66579    0.532921    1.17977   -0.906173 
C -4.44267   1.5117    -0.731291   0.7186     -1.35775    0.452996 
C -4.57542   0.775912   0.471644  -1.08979     1.16305   -0.208001 
C -3.64573  -0.13507    0.89056    0.575012   -0.623406   0.282617 
C -2.5858   -0.523792   0.0778226  3.3409      4.00883   -1.41509  
C -0.864024 -0.570735   0.442961  -1.33792    -2.33054    0.291106 
C  0.472936 -0.325117   0.242233  -2.19546     2.10385    0.0386721
C  1.72364  -0.993097   0.597234  -0.603073   -2.06834    0.142939 
C  1.68473  -1.94404    1.63861   -0.441686    0.285532  -0.784294 
C  2.73345  -2.75652    1.92103    1.35293    -0.659315   0.353515 
C  3.91406  -2.69955    1.15087   -1.41582     0.638475   0.697419 
N  4.97009  -3.58904    1.48889    1.15896    -0.355966   0.876427 
O  5.50492  -3.54781    2.59301   -0.959507    0.522149  -0.511143 
O  5.30935  -4.39097    0.655029   0.00534337 -0.287938  -0.911188 
C  3.93416  -1.82274    0.0714712  0.585682   -0.598049   0.286788 
C  2.87531  -0.993187  -0.216219  -0.741403    0.0648708  1.18995  
C -2.57114   0.0602796 -1.20839   -0.242647    0.33879   -0.632565 
C -3.43832   1.05529   -1.60812   -0.207596   -0.738815   0.36105  
H -6.99713   1.59254   -1.25994   -0.440798   -1.27777   -0.790285 
H -7.12643   3.35158   -1.51212    0.545251   -0.843279   0.862432 
H -6.84043   2.55222    0.117633  -0.988225    0.534147   1.05834  
H -3.69982   3.43524   -2.08306    0.864482   -0.282301  -0.557866 
H -5.27779   4.03403   -2.48027   -0.111982    0.306401  -0.0900781
H -4.39573   4.51184   -0.993488  -0.426037    0.40924    0.327952 
H -5.3528    1.10019    1.19342    0.443811   -0.474746  -0.613766 
H -3.83105  -0.585417   1.84292    0.32202    -0.100768   0.535174 
H -1.25934  -1.48444    0.814535   1.88491    -1.86449    1.12302  
H  0.759016  0.691475  -0.035343  -0.409154    0.106555  -0.7659   
H  0.738665 -2.12448    2.09986   -0.283016    0.184748   0.495213 
H  2.68964  -3.48923    2.72353   -0.072405    0.178247  -0.112756 
H  4.82198  -1.85879   -0.52992    0.144515    0.259843  -0.368472 
H  2.94143  -0.332322  -1.0333     0.0173161   0.568243  -0.78904  
H -1.80573  -0.24724   -1.91654   -0.0258228   0.0566921  0.191719 
H -3.36008   1.45927   -2.6        0.0848603   0.112358  -0.131289 
36
Energy=-230.323965627 Properties=species:S:1:pos:R:3:forces:R:3
C -3.21848    -5.53538  -0.107586    1.0704      0.737995   0.510178 
N -2.94833    -4.49162  -1.06248    -0.471801    0.035202   1.86397  
C -2.80968    -4.81327  -2.40519     0.321398   -0.771538  -1.38349  
C -2.54807    -3.2718   -0.620051    0.468374    1.64659    0.610802 
C -3.24656    -2.54954   0.378195   -0.778125   -1.33779   -0.793455 
C -3.0214     -1.22449   0.629672    0.690495    1.4239     0.490986 
C -1.96977    -0.536095  0.0336213   3.72481    -0.0553996 -2.49589  
C -1.09292     0.756658 -0.358074   -3.06328     1.15129    4.45285  
C -0.275312    1.35184   0.572169    0.458919    0.10176    1.54819  
C -0.00999783  2.7538    1.04743     0.372171   -0.621891  -3.78852  
C  1.1069      3.21135   1.77781    -0.496481   -1.34292   -0.456664 
C  1.49366     4.51139   1.77661    -0.0539796   1.35212    0.210867 
C  0.79728     5.46732   1.00752     0.34181    -1.13406    0.257433 
N  1.26768     6.80862   1.02603    -0.054071    0.964168  -0.952872 
O  1.30246     7.49012   0.00565227 -0.429484   -0.945166   0.115442 
O  1.62513     7.24963   2.08963     0.316428   -0.0852161  0.977177 
C -0.255828    5.01363   0.220471    0.00656467  0.727472  -0.0358869
C -0.655145    3.69734   0.221855    0.506838    0.831945   1.13832  
C -1.14418    -1.3146   -0.807835   -0.319928   -1.5668    -0.416294 
C -1.417      -2.62165  -1.15281    -0.37574    -0.0866066  0.229484 
H -4.2471     -5.60992   0.094164   -1.57995     0.036714   0.576386 
H -2.65551    -5.3714    0.858668   -0.458488   -0.304227  -1.06944  
H -2.95432    -6.42806  -0.614778    0.607509   -1.15515    0.0922425
H -3.32016    -4.1017   -3.0094     -0.393881    1.02703   -0.622228 
H -1.76987    -4.82308  -2.72215     0.338524   -0.381943  -0.307814 
H -3.30537    -5.74807  -2.66335     0.265161   -0.291883   0.264407 
H -4.14504    -3.02193   0.825429    0.810988    0.318354  -0.184278 
H -3.65093    -0.777303  1.36985    -0.229673    0.50993    0.179194 
H -1.65675     1.28311  -1.08892    -0.0265121   0.675397  -0.527013 
H  0.33727     0.695181  1.19337    -0.672669   -0.46454    0.219435 
H  1.74633     2.47132   2.20656     0.183299   -0.289038   0.515129 
H  2.3596      4.8512    2.34003    -0.157126   -0.170087  -0.0928766
H -0.714852    5.75769  -0.401519   -0.319525    0.0527911 -0.309727 
H -1.46944     3.40186  -0.376765   -0.619591   -0.240022  -0.541204 
H -0.267409   -0.853931 -1.25612    -0.0112509  -0.270989  -0.0521921
H -0.747469   -3.14766  -1.80717     0.0278721  -0.0773935 -0.22265  
36
Energy=-230.924488002 Properties=species:S:1:pos:R:3:forces:R:3
C  1.9791    -4.92971  -0.993088  -0.63521     1.2137    -1.15739  
N  1.95355   -3.68625  -0.267056  -0.323422   -0.415318  -1.58558  
C  3.05576   -3.32999   0.496811   1.25706     0.388269   1.00376  
C  0.786769  -3.00435  -0.134487  -1.46379     0.752493   0.034372 
C -0.0461099 -2.68583  -1.2349     1.25941    -0.859257  -0.557096 
C -1.06252   -1.77452  -1.15672   -0.0813876  -0.524597  -0.0876541
C -1.45508   -1.22022   0.0572593  2.91246     2.67617   -1.35106  
C -1.98755    0.262945  0.0631605 -1.27644    -0.581022   0.839869 
C -1.88878    1.58863  -0.284515   1.75411    -0.623955  -0.610281 
C -2.59954    2.88029   0.0177256 -2.0211     -2.72064    0.0758273
C -2.74393    3.96201  -0.876316   0.793891   -1.38498    0.0653136
C -3.73774    4.87719  -0.756027  -0.827223    0.856933   0.400916 
C -4.69915    4.76295   0.270081   0.892301   -0.347663  -0.558253 
N -5.73148    5.73829   0.331342  -0.871159    0.0154535  0.801847 
O -6.61512    5.68485   1.18173    0.761891   -0.648015  -0.14708  
O -5.69513    6.62633  -0.483247   0.19371     0.638712  -0.744113 
C -4.61439    3.65635   1.10826   -0.443076    0.481819   0.363625 
C -3.60577    2.72811   0.993641   0.137691    1.36965   -0.332227 
C -0.755688  -1.69734   1.18815   -0.434196    0.648762   0.325946 
C  0.337419  -2.53503   1.11598   -0.513352   -0.0791968 -0.685192 
H  2.88263   -5.44103  -0.830347   1.29055    -0.413963   0.0184855
H  1.83499   -4.76196  -2.1015    -0.00804433 -0.381423   1.01961  
H  1.22284   -5.52182  -0.544338  -1.08705    -0.944033  -0.214256 
H  2.84508   -3.47257   1.52991    0.0376995  -0.424237   1.4578   
H  3.9174    -3.94609   0.252324   0.0940635   0.18406   -0.150743 
H  3.30582   -2.27118   0.445986   0.143032    0.221549  -0.54729  
H  0.26888   -3.03371  -2.23998   -0.361948    0.0801864  0.777374 
H -1.58444   -1.57938  -2.06978   -0.207397    0.483999  -0.242123 
H -2.7948    -0.157257  0.611771  -1.86168     1.55793    1.23189  
H -1.06765    1.87293  -0.945772   0.311638   -0.473482  -0.0844936
H -2.14168    3.95032  -1.75808    0.518947    0.260849  -0.276359 
H -3.84152    5.70424  -1.45459    0.0963634  -0.2311     0.0922173
H -5.40287    3.56896   1.83065   -0.151427   -0.236716   0.333755 
H -3.57092    1.91504   1.6618     0.00094183 -0.757065   0.487599 
H -1.05438   -1.3524    2.17491    0.0319557   0.137412  -0.128757 
H  0.825434  -2.84825   2.0198     0.0801888   0.0787258  0.129745 
36
Energy=-229.718606855 Properties=species:S:1:pos:R:3:forces:R:3
C -3.58804   -2.47388   -4.85729   1.73925    -0.58736    -0.0324274
N -3.19426   -2.84347   -3.52229   0.409715    0.687896   -1.08186  
C -3.71662   -4.00757   -2.97725  -0.718639   -1.21263     0.442854 
C -2.55851   -1.94464   -2.7274    0.946565    1.27366     0.937708 
C -1.41321   -1.22409   -3.14591  -0.559293   -1.3947     -0.891657 
C -0.610554  -0.537309  -2.27771   0.656089    1.0558      1.14997  
C -0.960368  -0.361188  -0.942904 -3.12963    -0.48769     3.71763  
C -0.751315  -0.024159   0.661675  3.70844     3.57453    -2.8632   
C -0.934239   1.23469    1.18121  -0.993053   -0.00753466 -0.842821 
C -0.337042   2.19332    2.15918   1.58701    -2.6348      1.39262  
C -0.769862   2.15529    3.50137  -0.0542716  -0.385148   -1.13359  
C -0.0414197  2.68475    4.51564   0.949036    0.873873    1.06162  
C  1.2133     3.27896    4.26495  -1.39418    -0.471303   -0.722238 
N  1.93813    3.80078    5.37086   0.846901    1.35505     0.736156 
O  2.14215    5.00548    5.48879  -0.47317    -0.75244    -0.852766 
O  2.33133    3.01254    6.194    -0.0499407  -0.812262    0.290666 
C  1.68684    3.25048    2.95757   0.187622    0.7246      0.714887 
C  0.949988   2.71925    1.92465  -1.13762    -0.0473861   0.591804 
C -2.21001   -0.906879  -0.5737   -1.12667    -0.9447     -1.14064  
C -2.98099   -1.68931   -1.40749   0.168405   -0.0235462  -0.453081 
H -4.56475   -2.8002    -5.06671  -1.26032    -0.769855   -0.271315 
H -2.87556   -2.89927   -5.62468  -0.637236    0.557037    0.501424 
H -3.62928   -1.41458   -4.84719   0.32649     1.08017    -0.599093 
H -3.32255   -4.17429   -2.00313   0.331343    0.0698124   1.01717  
H -4.79881   -3.95843   -2.88651  -0.498524   -0.301996   -0.101231 
H -3.41033   -4.90242   -3.51728  -0.194556   -0.0875263  -0.58193  
H -1.04326   -1.39434   -4.17769  -0.379263    0.320642    0.737031 
H  0.255475  -0.0792701 -2.70706   0.553302    0.181455    0.1082   
H  0.0425904 -0.677221   0.930778  0.598542   -0.183178    0.871703 
H -1.85134    1.76063    0.90797   0.00957878 -0.125119   -1.12529  
H -1.61879    1.54674    3.72351  -0.576239    0.0462855   0.140245 
H -0.38354    2.64495    5.54722  -0.0177614  -0.0733471  -0.214959 
H  2.67323    3.64968    2.82017   0.254249    0.0782321  -0.39661  
H  1.34092    2.7351     0.947075  0.373969   -0.154269   -0.860126 
H -2.57306   -0.750813   0.439088 -0.297399   -0.184161   -0.293363 
H -3.91684   -2.07874   -1.05295  -0.14872    -0.238084    0.0465114
36
Energy=-229.627066054 Properties=species:S:1:pos:R:3:forces:R:3
C -5.14748   -4.42924  -0.497187 -0.576018    1.26403   -1.24697  
N -4.00496   -3.87684  -1.17792  -0.975277    0.129318   1.12249  
C -3.2938    -4.66866  -2.06863   0.776864   -1.36592   -0.828536 
C -3.45733   -2.71006  -0.750527  0.619856    1.59645    0.582675 
C -4.22128   -1.53765  -0.531706 -0.665346   -1.36439   -0.839348 
C -3.65618   -0.302431 -0.374887  0.877592    1.35068    0.35997  
C -2.28021   -0.138665 -0.25242   4.7715     -1.7909     0.0913534
C -0.773642   0.623621 -0.364573 -4.42249     3.17058    2.03316  
C -0.0312022  1.06224   0.705228 -2.11569    -0.944908  -1.12349  
C  0.614931   2.36906   0.815432  2.36973    -0.163434  -0.114374 
C  0.149448   3.59639   1.33241  -0.608204   -1.83838   -0.0813254
C  0.957625   4.67513   1.48356   1.05736     0.875688   0.0891097
C  2.32629    4.59972   1.14991  -1.6904     -0.262932   0.478523 
N  3.11889    5.76182   1.35456   0.266348    0.862116   0.584398 
O  2.76876    6.63686   2.14103  -0.470284   -0.926717  -0.38707  
O  4.14735    5.85055   0.731733  0.742867   -0.298732  -0.606216 
C  2.81393    3.37183   0.715413  0.674218    0.767172  -0.0360242
C  1.99768    2.27624   0.555713 -0.565739    1.46985    0.116781 
C -1.53068   -1.33607  -0.263716 -0.662996   -1.83279   -0.0450204
C -2.07278   -2.57705  -0.524338 -0.491391    0.131979   0.0229693
H -5.0381    -5.46473  -0.355439  0.116301   -1.47381   -0.113541 
H -6.10058   -4.22548  -1.06952   0.663925   -0.149167   0.701178 
H -5.12465   -3.99735   0.470731 -0.689006    0.58974    0.929947 
H -3.58126   -4.43515  -3.06605  -0.185172    0.454543  -1.37583  
H -2.21916   -4.52124  -1.99667   0.0484212  -0.248747   0.0215173
H -3.54957   -5.72404  -1.98519   0.235299   -0.223892   0.459725 
H -5.31634   -1.5949   -0.699009  0.811362    0.0296333  0.371432 
H -4.34049    0.513181 -0.271707 -0.0755698   0.582604  -0.0979496
H -0.944647   1.18583  -1.24994   0.684139    0.916569  -0.555255 
H  0.164144   0.346275  1.50621  -0.48029     0.497361   0.188054 
H -0.82877    3.60618   1.76059  -0.627924    0.177004  -0.201506 
H  0.588099   5.61469   1.88788  -0.00359094 -0.24253   -0.0721025
H  3.87156    3.33712   0.538182  0.33898    -0.252107  -0.152905 
H  2.40713    1.37095   0.207106  0.368631   -0.786837  -0.245578 
H -0.45576   -1.2847   -0.109434 -0.263867   -0.537988   0.0591548
H -1.43755   -3.44286  -0.526281  0.145866   -0.161133  -0.0894086
36
Energy=-228.971960109 Properties=species:S:1:pos:R:3:forces:R:3
C -4.70144    4.94969  -0.0153942 -0.989621  -1.60731   -0.359016 
N -4.01997    3.93324   0.743801  -0.689423   0.233096  -1.08686  
C -3.8292     4.13591   2.10303    0.239698   0.356572   1.54632  
C -3.35737    2.93735   0.101084   0.721326  -1.14203   -0.774851 
C -3.95117    2.15193  -0.917036  -0.903436   1.03361    0.626782 
C -3.4011     0.984723 -1.36952    0.419795  -1.11958   -0.277204 
C -2.13124    0.574841 -0.976402   3.23283   -0.0549154  4.3543   
C -1.21527   -0.785766 -0.211278  -0.800251  -0.434894  -3.91248  
C  0.0310574 -1.17649   0.21542   -1.123      1.86427    1.19069  
C  0.844183  -2.38876   0.120497  -1.05411   -0.943112  -1.47998  
C  0.174644  -3.60323  -0.138479   0.0732318  0.69759   -0.311724 
C  0.835957  -4.74769  -0.442736   0.65919   -1.08285   -0.214591 
C  2.2432    -4.7596   -0.541557  -0.921099   0.503016   0.170369 
N  2.87948   -5.98292  -0.887108   1.14393   -0.145412  -0.0138234
O  4.10202   -6.07558  -0.947428  -0.518381   0.825372   0.192352 
O  2.16516   -6.92856  -1.10848   -0.741133  -0.661639  -0.157247 
C  2.90874   -3.55083  -0.367708   0.303091  -0.549759  -0.0444942
C  2.24331   -2.38851  -0.0541763 -1.07061   -0.424729   0.537805 
C -1.45253    1.46738  -0.117076  -0.0660866  1.38187    0.394224 
C -2.03079    2.59369   0.429595  -0.213378  -0.0432117 -0.526725 
H -4.82793    5.82332   0.554742  -0.389764   0.943915   0.926495 
H -5.70875    4.58577  -0.376446   0.922125   0.49257    0.103167 
H -4.02958    5.20381  -0.795096   0.14804    0.276074  -1.3676   
H -2.90398    3.71435   2.41649    1.0009    -0.242053   0.318636 
H -3.80207    5.19571   2.34359   -0.161287   0.133272   0.200543 
H -4.55487    3.61295   2.72442   -0.656464   0.140172   0.0962369
H -4.99584    2.38556  -1.20778    0.913149  -0.0577447 -0.0336476
H -3.97219    0.453723 -2.10167   -0.195271  -0.571117  -0.154555 
H -1.81552   -1.33179  -0.897393   0.245057  -2.29677   -0.0213972
H  0.496579  -0.586782  1.00781    0.222943   0.882308  -0.539661 
H -0.886386  -3.56126  -0.251601  -0.476022  -0.118362   0.376131 
H  0.308265  -5.67685  -0.645169   0.0526386  0.21814    0.0593133
H  3.97032   -3.58794  -0.51893    0.34003    0.279695   0.0405491
H  2.79007   -1.4996    0.085904   0.477596   0.856598   0.0569618
H -0.431653   1.23844   0.178379  -0.207698   0.328065  -0.152965 
H -1.45472    3.22036   1.08428    0.0614703  0.0492711  0.237933 
36
Energy=-228.394815557 Properties=species:S:1:pos:R:3:forces:R:3
C  3.47456   -0.780159  -3.75706   -1.32737     0.40289     -1.24903  
N  2.52185    0.132898  -3.18042   -0.194892   -1.55979     -0.787355 
C  2.76786    1.49622   -3.25946    0.390547    1.61558      0.0195256
C  1.54169   -0.331416  -2.36333   -1.11076    -0.603667     1.01163  
C  0.687264  -1.40303   -2.72062    0.973384    0.409522    -1.0428   
C -0.463126  -1.69303   -2.04077   -1.10598    -0.108664     0.503987 
C -0.786402  -1.05661   -0.846797   0.442836    4.77205      2.44991  
C -2.02226   -0.0829228  0.0410057 -0.587933   -4.01892     -0.28458  
C -2.26591    0.463819   1.27785    2.21341    -0.982237    -0.723385 
C -3.35402    0.159801   2.24437   -1.51628     1.69998     -1.71225  
C -3.3834     0.0859052  3.6529     1.41569     0.548944    -1.50281  
C -4.54129    0.115526   4.35867   -1.58464    -0.125165     0.429653 
C -5.78102    0.252823   3.69952    1.75491    -0.477074    -0.120953 
N -6.95769    0.293627   4.49606   -1.53017    -0.779947     0.694313 
O -7.53847   -0.736334   4.82576    1.0209      0.355069    -0.644209 
O -7.35269    1.37791    4.84505    0.125842    0.821515    -0.0582535
C -5.7591     0.407558   2.31754   -0.89445    -0.120782     0.524266 
C -4.5881     0.373289   1.59666   -0.211208   -0.799688     1.44016  
C  0.173816  -0.130481  -0.382079   1.4182      0.323245    -0.267401 
C  1.28529    0.248797  -1.10498    0.0267369  -0.410803    -0.233191 
H  4.45546   -0.535512  -3.47021    1.42469     0.610418     0.242523 
H  3.40128   -0.784035  -4.88493    0.0870895  -0.232702     0.962161 
H  3.26325   -1.7168    -3.30767   -0.186416   -1.17226     -0.156866 
H  3.24121    1.83133   -2.36747    0.97356     0.631344     1.04725  
H  3.43317    1.72732   -4.08754   -0.157365   -0.000293966 -0.206725 
H  1.86794    2.10842   -3.29908   -0.326089   -0.183201    -0.469626 
H  0.851079  -1.8897    -3.70385    0.00596872  0.12899      0.868224 
H -1.05191   -2.49146   -2.44076   -0.590708   -0.161809    -0.136394 
H -2.68464   -0.739462  -0.468315  -2.14243    -0.00228057   0.537638 
H -1.55924    1.21219    1.64241    0.301988   -0.500598     0.341834 
H -2.45079    0.17221    4.16586    0.447787   -0.357969     0.317128 
H -4.55075    0.0626575  5.4449     0.17352    -0.0168971   -0.233035 
H -6.71528    0.578313   1.86174   -0.17211     0.0654134   -0.438833 
H -4.62069    0.477056   0.54933   -0.0266245   0.170994    -0.852807 
H  0.0135189  0.356261   0.576714   0.406259   -0.229569    -0.202389 
H  1.96695    0.967596  -0.690447   0.0621118   0.288365    -0.067304 
36
Energy=-231.534537258 Properties=species:S:1:pos:R:3:forces:R:3
C  0.294806   2.72135    4.96295  -1.69387   -0.38552   -0.0918941
N  0.132925   1.35223    4.54674  -0.582468   1.07279   -0.310164 
C  0.575217   0.317649   5.35964   0.892732  -0.956901   0.885205 
C -0.202135   1.06825    3.26183  -0.51723   -0.177094  -1.77036  
C -1.2999     1.67346    2.60252  -0.0488809  0.112296   1.68306  
C -1.81084    1.20078    1.42557  -0.013451  -0.0204015 -1.27665  
C -1.17896    0.190177   0.708279  2.88283   -1.26945    0.0255584
C -1.21309   -0.622571  -0.541873 -3.58106    2.58667   -2.11199  
C -1.59911   -0.0137042 -1.71164   0.518397   0.804542   0.467954 
C -2.10803   -0.336341  -3.07191   0.185637  -3.0177     0.439836 
C -1.19775   -0.880345  -4.00235  -0.29128    0.337485   1.11462  
C -1.60323   -1.52986   -5.12191  -0.754404  -0.579502  -1.43865  
C -2.97637   -1.71409   -5.388     1.16356    0.967465   0.958621 
N -3.3382    -2.41742   -6.56914  -0.780053  -0.071829  -1.68898  
O -3.66997   -1.82067   -7.58926   0.327859   0.259334   1.18745  
O -3.29216   -3.62156   -6.53145   0.208615  -0.645173   0.463914 
C -3.8814    -1.25304   -4.43791  -0.121     -0.202455  -1.03012  
C -3.47566   -0.589435  -3.30342   1.32599    0.337765  -0.331371 
C  0.0337885 -0.272434   1.2659    0.297005   0.0413705  1.16384  
C  0.507972   0.118582   2.50043  -0.422972   0.248106   0.0414615
H  1.05045    2.80773    5.6881    0.830951  -0.0335397  1.16194  
H -0.671291   3.14074    5.37313   0.871559  -0.129291  -0.449937 
H  0.654562   3.22747    4.1037   -0.104563   1.07361   -0.762335 
H  0.590213   0.655036   6.36858  -0.28312    0.314899   1.08222  
H -0.0730064 -0.554025   5.31757   0.0184574 -0.16979   -0.233115 
H  1.61365    0.0408688  5.18288   0.382291  -0.465827  -0.341488 
H -1.88953    2.42668    3.16415   0.556031  -0.446603  -0.503856 
H -2.6754     1.71016    1.05515  -0.459254  -0.0617268 -0.355964 
H -1.27039   -1.66789   -0.359629 -0.0460104 -0.579298  -0.252701 
H -1.38402    1.05174   -1.81611  -0.263418   0.301661   0.951655 
H -0.169055  -0.912203  -3.71754   0.508095   0.281806  -0.105815 
H -0.891691  -1.94924   -5.82945  -0.0352723  0.106395   0.203194 
H -4.91121   -1.47334   -4.64323  -0.403942   0.135143   0.232711 
H -4.19727   -0.242168  -2.61975  -0.609285   0.200544   0.702116 
H  0.610973  -1.01745    0.723958 -0.0458843  0.170681   0.118856 
H  1.4345    -0.284535   2.86404   0.0873987 -0.140469   0.171176 
36
Energy=-228.701159693 Properties=species:S:1:pos:R:3:forces:R:3
C -7.21022   0.394233   -0.684856    0.952212  -1.0693     0.633137 
N -5.95516   1.0366     -0.391087   -0.101744  -1.83763    1.20744  
C -5.89714   2.42029    -0.303565    0.0644902  1.54833   -0.168498 
C -4.8045    0.317433   -0.44305     1.16678   -1.04105   -0.0655471
C -4.63928  -0.917336    0.230818   -1.3156     0.578899   0.116919 
C -3.41817  -1.5044      0.415047    0.901221  -0.371608   0.260827 
C -2.27011  -1.00968    -0.195123    1.5976     5.13491    0.106594 
C -0.642111 -0.458468    0.342902   -0.327322  -3.07332   -0.743744 
C  0.500563  0.275066    0.132413   -2.3307     0.236147  -1.38794  
C  1.91596  -0.172497    0.01237    -0.41843   -0.239955   2.73292  
C  3.00932   0.33113    -0.723279   -1.85057    0.540766   0.310924 
C  4.29286  -0.00206497 -0.4383      1.20169   -0.761333   0.370831 
C  4.58963  -0.858286    0.642932   -0.792459   0.825734  -0.605897 
N  5.95577  -1.14825     0.90806     0.682303  -0.312061   1.16321  
O  6.3897   -1.19864     2.05523    -1.00979    0.101202  -0.334852 
O  6.66835  -1.34886    -0.0435162   0.23292    0.0478139 -0.972703 
C  3.52616  -1.29657     1.42475     0.75751   -0.290345   0.275377 
C  2.22239  -0.965635    1.13713     1.24487   -0.22689   -1.1002   
C -2.47237   0.106212   -1.0375     -0.726779   0.552097  -0.58701  
C -3.67472   0.771784   -1.15228    -0.0589527 -0.58379   -0.0422656
H -8.01198   0.924582   -0.260362   -1.02407    0.630638   0.910696 
H -7.22647  -0.673693   -0.315059    0.0277591  1.18168   -0.651763 
H -7.32002   0.488972   -1.73504    -0.456986  -0.596271  -1.34626  
H -5.84768   2.83932    -1.28028    -0.234548   0.853198  -1.35997  
H -6.78491   2.82202     0.17835    -0.0250387  0.0210433  0.279768 
H -4.99152   2.80001     0.167468   -0.0342172 -0.334425   0.521791 
H -5.5024   -1.31357     0.803924    0.64711    0.0852579 -0.602363 
H -3.41732  -2.4079      0.987632    0.309317  -0.257647   0.495993 
H -0.657274 -1.49073     0.594702    2.3078    -1.06863    0.702677 
H  0.385483  1.35182    -0.00798332 -0.0672627 -0.0908987 -0.57133  
H  2.81041   1.1198     -1.41522    -0.071928   0.130534  -0.63763  
H  5.12783   0.396632   -1.00982    -0.255484  -0.0316716  0.0497134
H  3.79918  -1.88848     2.27699    -0.168415  -0.210809   0.357098 
H  1.44714  -1.33487     1.74655    -0.635888  -0.243292   0.54432  
H -1.62776   0.504253   -1.59437    -0.162622  -0.0861497  0.104964 
H -3.75022   1.62035    -1.80603    -0.0247709  0.25882    0.0327673
36
Energy=-233.262510511 Properties=species:S:1:pos:R:3:forces:R:3
C -6.81025   0.87414    0.585472   0.719244  -0.13401    0.430547  
N -6.03492   0.612764  -0.605133  -2.11847    1.41036    0.529443  
C -6.76474   0.433579  -1.83603   -0.262974  -1.58905    0.394651  
C -4.69216   0.359846  -0.513961   0.896244   0.677244   0.108739  
C -3.75859   1.38909   -0.245473  -0.885551  -0.0376681 -0.444829  
C -2.43474   1.08524   -0.167446   0.50746   -0.514769   0.245053  
C -1.92724  -0.222418  -0.34222    0.142839   0.491542   0.00419681
C -0.522184 -0.557549  -0.206036  -0.622449  -0.321338  -0.128813  
C  0.477866  0.261673   0.102292   0.473945   1.34218    0.516333  
C  1.85945  -0.0366159  0.42146   -0.308637  -0.61853   -0.826095  
C  2.3919   -1.3362     0.335715   0.242172   0.396214   0.0105743 
C  3.72606  -1.55022    0.570941   0.271066  -0.450242   0.252705  
C  4.58847  -0.497955   0.910584  -0.374615  -1.00658   -0.144183  
N  5.97613  -0.757543   1.16603   -0.4812    -0.575894   0.144556  
O  6.35162  -1.91411    1.23288   -0.243815   0.0422426 -0.151231  
O  6.69309   0.193065   1.33415    0.561407   0.804678   0.0668262 
C  4.05423   0.765262   1.01377    0.349758   1.4294     0.0670518 
C  2.72947   1.00952    0.728551  -0.202601  -0.447542   0.324667  
C -2.85693  -1.21791   -0.600019  -0.346392  -0.364632  -0.0531473 
C -4.20768  -0.918285  -0.658715   0.689382  -0.452181   0.121539  
H -7.13029  -0.0914083  0.976184  -0.373398  -0.19413    0.334003  
H -7.68708   1.50996    0.468608   0.203337   0.0419351 -0.404565  
H -6.15142   1.31769    1.33594   -0.0909835  0.0936798  0.0293825 
H -6.38358  -0.517644  -2.20042   -0.314192  -0.275011  -0.773726  
H -7.89115   0.359617  -1.78079    1.34476    0.210158   0.456129  
H -6.48122   1.20148   -2.50704    0.0321741  0.865773  -0.911371  
H -4.10447   2.42392   -0.21194    0.106872  -0.381835   0.270823  
H -1.75338   1.85103    0.115257   0.412669   0.517232  -0.0599992 
H -0.295807 -1.59066   -0.3506    -0.0234312 -0.615117  -0.00446217
H  0.248344  1.32769    0.182802   0.0692987 -0.219904   0.0688343 
H  1.79972  -2.18084    0.0468199 -0.312033  -0.071524   0.0312015 
H  4.08803  -2.57283    0.544513   0.223753   0.231917  -0.0912651 
H  4.69907   1.60536    1.29166   -0.146295  -0.369198  -0.112141  
H  2.28065   1.97847    0.809026   0.237751   0.432008   0.0403714 
H -2.56367  -2.25889   -0.712932   0.106228   0.230118   0.049394  
H -4.905    -1.7169    -0.692215  -0.483325  -0.577526  -0.391194  
36
Energy=-232.527252182 Properties=species:S:1:pos:R:3:forces:R:3
C -3.39541  -3.21873    4.39459  -0.185147   0.215008  -0.747842 
N -2.37007  -2.21462    4.22891  -0.369421  -1.23591    1.62959  
C -1.86788  -1.59648    5.4316   -0.580203   1.32271   -0.808061 
C -2.06639  -1.73801    2.98155   0.525203  -0.374969  -1.01157  
C -1.33311  -2.51001    2.04918  -0.0808631  0.226264   1.16188  
C -1.05543  -1.9889     0.823495 -0.271057   0.88288   -1.5143   
C -1.46365  -0.697508   0.418867 -0.866138   1.29395    0.362865 
C -1.47964   0.0724166 -0.861146  1.38722   -1.93598   -0.770149 
C -0.782897  1.15967   -1.17532   0.703568   2.25748    1.32636  
C -0.432341  1.86863   -2.41315  -0.231103  -1.60366   -0.260684 
C  0.725847  2.64946   -2.5825   -0.508702  -0.385811   0.1311   
C  1.12991   3.01741   -3.84047   0.160093   0.493755  -0.309497 
C  0.406454  2.6424    -4.98167   0.320173   0.495091   0.58941  
N  0.834406  3.07499   -6.28108  -0.452825  -0.673982  -0.12075  
O  0.147825  2.79524   -7.24723  -0.133081   0.0159113  0.307549 
O  1.88609   3.65409   -6.34844   0.73603    0.552922  -0.0163493
C -0.736479  1.89808   -4.80428  -1.09751   -0.739885  -0.7599   
C -1.12901   1.47273   -3.55488   0.108659   0.648724  -0.0979434
C -2.18447   0.0419829  1.34372  -0.21218    0.0254401  1.00701  
C -2.48902  -0.491718   2.58475  -0.159477   0.421908  -0.461951 
H -4.33278  -2.69005    4.56548  -0.487738  -0.113231   0.217496 
H -3.25007  -3.93807    5.19969   0.407154   0.199672   0.0509599
H -3.50446  -3.76193    3.45277   0.0473396 -0.0797326  0.0873739
H -1.25205  -0.790698   5.0387    0.237291   0.285691   0.442571 
H -2.5987   -1.14912    6.16854   0.266493  -0.584692  -0.872985 
H -1.24699  -2.30376    5.91594   0.599394  -0.656748   0.869777 
H -0.911633 -3.46573    2.36633  -0.354515   0.238905  -0.263239 
H -0.575981 -2.60853    0.104602  0.525853  -0.305374  -0.467409 
H -1.89354  -0.50398   -1.65859  -0.275074  -0.432563  -0.653262 
H -0.419681  1.77994   -0.351377  0.34095   -0.522127   0.346942 
H  1.34607   2.94172   -1.75942  -0.0439973  0.0277782  0.394843 
H  1.99915   3.66129   -3.92586  -0.0571323 -0.211426  -0.223563 
H -1.33109   1.60222   -5.67474   0.303055   0.154279   0.22382  
H -2.01801   0.901341  -3.38175  -0.217093  -0.205309  -0.361159 
H -2.57099   1.03086    1.10896   0.13392   -0.233136  -0.0654155
H -3.17643   0.0247784  3.20593  -0.219137   0.536174   0.63649  
36
Energy=-232.556715749 Properties=species:S:1:pos:R:3:forces:R:3
C  0.147154  4.06505    3.95377    0.224382  -0.0372173   1.20301  
N  0.232949  2.62166    3.91719    0.409291   0.831769   -0.0975408
C  0.998252  1.9241     4.92298   -0.357537  -0.829569   -0.834591 
C -0.17921   1.98706    2.77583   -1.07659   -0.601522   -0.802632 
C -1.5514    1.83141    2.4662     0.831841   0.0701609   1.0071   
C -1.90818   1.19063    1.3203     0.118628  -0.63809    -1.54353  
C -0.971505  0.661056   0.403645   0.900743   0.101406    0.403316 
C -1.10158  -0.0164471 -0.89824   -1.82162    0.0566749  -0.0871459
C -1.58974  -1.24109   -1.06632    0.15203   -2.36164     1.03432  
C -1.97907  -2.04848   -2.23103   -0.423406   1.38612    -0.0473169
C -2.62839  -3.29618   -2.19343    0.268114   0.654148    0.0811366
C -3.20573  -3.80602   -3.32826    0.0481167 -0.548327   -0.405896 
C -3.15886  -3.11583   -4.54802    0.115521  -0.529664    0.61257  
N -3.73895  -3.68896   -5.72859   -0.329944   0.740732   -0.0387493
O -4.06668  -2.94557   -6.63582    0.313918   0.0956507   0.21422  
O -3.91644  -4.87824   -5.73624   -0.0242692 -0.866872    0.0550112
C -2.50262  -1.90748   -4.57984    0.206348   1.21134    -0.899627 
C -1.96409  -1.35324   -3.44018    0.189092  -0.712321   -0.234621 
C  0.36759   0.826932   0.72159    0.46007    0.387429    0.401234 
C  0.736863  1.49763    1.87552    0.0583467 -0.173245   -0.660917 
H -0.588371  4.28223    4.72785   -0.280536   0.589275    0.130619 
H -0.128636  4.60724    3.05004    0.0551868 -0.651493   -0.149986 
H  1.10705   4.44433    4.31259    0.0808568  0.276351   -0.153477 
H  0.275991  1.17975    5.25037    0.304588  -0.542753    0.546623 
H  1.95303   1.38579    4.64741   -0.767112   0.741768   -0.193684 
H  1.17752   2.60528    5.71303    0.350398   0.507014    0.769539 
H -2.2991    2.13248    3.20236    0.233283   0.126777   -0.439124 
H -2.93817   1.15239    1.05903   -0.70057   -0.256571   -0.145071 
H -0.987893  0.599501  -1.76262    0.304514   0.554267   -0.324329 
H -1.64018  -1.88774   -0.186066  -0.238966   0.397179    0.274893 
H -2.73321  -3.86129   -1.28943    0.169931  -0.0046869   0.35811  
H -3.65261  -4.79314   -3.27037   -0.131852   0.20979    -0.197056 
H -2.43616  -1.35147   -5.5207    -0.10702   -0.278375    0.267687 
H -1.43858  -0.420196  -3.43301   -0.0660656  0.240072   -0.428021 
H  1.15923   0.484572   0.0594131 -0.263477  -0.00630822  0.0258486
H  1.75731   1.7537     2.01073    0.793755  -0.139269    0.298077 
36
Energy=-232.843500602 Properties=species:S:1:pos:R:3:forces:R:3
C -6.33605  -2.2048    0.0947584  0.250057   -0.304029   0.443045  
N -5.17943  -2.8102   -0.524753  -1.84978    -0.225069   0.307123  
C -5.27788  -4.19031  -0.932237   1.07287    -0.0392187  1.08456   
C -3.99002  -2.13154  -0.524041   0.645899    0.944322  -0.705239  
C -3.77228  -1.01266  -1.36289   -0.637977   -1.0966    -0.163571  
C -2.57118  -0.37473  -1.32572    0.671981    0.27172    0.631627  
C -1.50788  -0.771194 -0.482945  -1.52958     1.12203    0.385019  
C -0.345217  0.104638 -0.298864   0.73997    -0.700781  -0.594167  
C -0.140844  1.34024   0.145904  -1.37927    -0.188547  -0.653987  
C  1.13137   2.02566   0.302656   0.297274    0.438815  -0.194051  
C  2.08459   2.28375  -0.699605  -0.505359   -0.147276   0.48407   
C  3.20518   3.01982  -0.410445   0.624382    0.125171  -0.048345  
C  3.43976   3.52251   0.877439   0.0194387  -0.336818  -1.06368   
N  4.62895   4.27588   1.15404    0.147389   -0.271144  -0.649088  
O  5.35827   4.57425   0.225504  -0.311061   -0.103111  -0.00129152
O  4.8588    4.54531   2.30318    0.0590894   0.2501     0.840627  
C  2.51328   3.24602   1.85569   -0.325409    0.412519   1.36894   
C  1.35581   2.55576   1.57319    0.348203   -0.297787  -0.375508  
C -1.74118  -1.86623   0.334518   0.259474   -0.143832   0.149236  
C -2.96928  -2.50592   0.31693    0.631987    0.229501   0.148284  
H -6.85765  -3.01526   0.60314   -0.312096    0.0402046  0.0726479 
H -7.04091  -1.69486  -0.560908   0.0670227   0.0210798 -0.339829  
H -6.00537  -1.50627   0.867228  -0.0438276   0.123657  -0.0932818 
H -4.23483  -4.4744   -1.05151    0.0387881  -0.539856  -0.190673  
H -5.76402  -4.93398  -0.23371    0.301522    1.0531    -0.341849  
H -5.75392  -4.21122  -1.87737   -0.695466   -0.402163  -1.01798   
H -4.53151  -0.74675  -2.10079    0.174476    0.0853983  0.444121  
H -2.44879   0.512067 -1.8995     0.220785    0.48633   -0.473261  
H  0.503725 -0.459454 -0.615977   1.06533    -0.21796    0.0570135 
H -1.02179   1.93362   0.40546    0.246983   -0.0957786  0.241302  
H  1.95334   1.96148  -1.71275   -0.217769   -0.306189  -0.158676  
H  3.94054   3.15426  -1.19697   -0.0348105   0.243201   0.212917  
H  2.67545   3.61215   2.87473    0.0334465  -0.0729369 -0.399772  
H  0.620094  2.31553   2.31332   -0.0430034   0.19541    0.428357  
H -0.995174 -2.22142   1.04141   -0.028915    0.23039   -0.142261  
H -3.17637  -3.23033   1.06359   -0.00204715 -0.783853   0.30761   
36
Energy=-232.633476536 Properties=species:S:1:pos:R:3:forces:R:3
C -5.27431    4.22297   -0.0374099  0.201598  -0.263909    0.649212 
N -5.23485    2.8082     0.25302    0.141502  -0.00493334 -0.257189 
C -6.36671    2.17502    0.888627  -0.158177  -0.465846   -1.03399  
C -4.0523     2.1268     0.140994   0.960034  -0.460888   -1.0509   
C -3.49453    1.80856   -1.1202    -1.05323    0.142756    0.59742  
C -2.31806    1.1276    -1.17665    1.58494   -0.606206    0.487432 
C -1.60674    0.711228  -0.0282946 -0.529508   0.242101    1.13972  
C -0.305307   0.0464672  0.202326   0.0942139 -0.0487199  -1.94517  
C -0.0866725 -1.26218    0.125283  -0.719727  -0.305994    0.325195 
C  1.18215   -1.94459   -0.0495189  0.343951  -0.137621    0.881306 
C  2.3896    -1.60877    0.590062  -0.42786   -0.240131   -0.309878 
C  3.50867   -2.37737    0.394978   0.670969   0.0275816  -0.156291 
C  3.4894    -3.50022   -0.444785   0.124371   0.747039    0.309059 
N  4.68446   -4.26461   -0.659907  -0.53916   -0.584755    0.0871589
O  4.58339   -5.38628   -1.12332   -0.246115   0.270354   -0.0941532
O  5.72594   -3.76848   -0.32062    0.724184   0.444058    0.182593 
C  2.31036   -3.80739   -1.08297   -0.621462  -1.07631    -0.728621 
C  1.1624    -3.08099   -0.858118   0.266123   0.479514    0.0491277
C -2.16622    1.0357     1.19787   -0.651215   0.402064    0.322201 
C -3.35218    1.74787    1.2615     0.574108  -0.143105    0.25277  
H -5.64155    4.70908    0.866027  -0.191158   0.416492    0.0846277
H -5.89396    4.53572   -0.877038  -0.173575  -0.299502   -0.172505 
H -4.25509    4.58213   -0.199227  -0.112211  -0.139182   -0.109489 
H -7.07578    2.20052    0.064326  -0.975535  -0.401531    0.205593 
H -6.29462    1.1078     1.25354    0.620931   1.32331    -0.540334 
H -6.71426    2.80437    1.66545   -0.551142   0.478155    1.10299  
H -4.06967    2.02015   -2.02357    0.393286   0.149785    0.298618 
H -1.86912    0.966707  -2.12701    0.268638  -0.339282   -0.635217 
H  0.54173    0.696059   0.197624   0.483699   0.492473   -0.0169674
H -0.955172  -1.92246    0.197959   0.184269   0.0940674  -0.459495 
H  2.46808   -0.78648    1.27215   -0.21098    0.306348    0.060528 
H  4.43241   -2.05684    0.865536  -0.0394208 -0.325165   -0.028376 
H  2.26735   -4.66947   -1.75659    0.121658   0.284238    0.269441 
H  0.231935  -3.28756   -1.34632   -0.116133  -0.392939   -0.232682 
H -1.67298    0.788497   2.13488    0.0145038 -0.0274651  -0.265679 
H -3.67021    2.12366    2.20108   -0.456371  -0.0368454   0.731954 
36
Energy=-232.656136221 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0755359 -4.61431   3.40043    0.521025     1.06969    0.469299 
N -1.10675   -3.60408   3.32485    0.0175577   -0.561029   1.00847  
C -2.30821   -3.76048   4.10919    0.964314    -1.24685    0.449504 
C -1.04922   -2.63997   2.35404    0.745759     1.39887   -0.44136  
C -0.161535  -1.54179   2.44892   -0.737148    -0.788272   0.689186 
C -0.145276  -0.609619  1.45807   -0.229488     0.732171  -1.54955  
C -0.978544  -0.674456  0.318105  -0.771742    -0.925332   0.0879563
C -1.11293    0.160837 -0.888745   1.2996       0.983071   0.657184 
C -1.62489    1.38717  -0.905755  -0.522763     0.10151    0.594624 
C -1.47138    2.40699  -1.92586   -0.661622    -0.214293  -0.679032 
C -1.39617    2.16357  -3.30964   -0.0167332    0.226834   0.593515 
C -1.32017    3.21267  -4.18983    0.149837     0.381831  -0.590488 
C -1.30389    4.54256  -3.74544   -0.00708316  -0.957526  -0.291271 
N -1.204      5.62361  -4.68338   -0.402016    -0.263083  -0.660147 
O -1.95893    5.63043  -5.63897    0.0700746   -0.292275   0.315577 
O -0.351005   6.4498   -4.49431    0.448362     0.515229   0.409422 
C -1.35529    4.76964  -2.38987   -0.0361788    1.08705    0.804637 
C -1.48676    3.73296  -1.4932     0.331077    -0.433073  -0.279854 
C -1.83806   -1.75935   0.24051   -0.125705    -0.68247    0.305198 
C -1.84335   -2.72282   1.23521    7.07373e-05  0.143919  -0.603813 
H  0.687562  -4.35184   2.66821   -0.0133285   -0.103269  -0.0595173
H -0.359811  -5.65494   3.24869   -0.510311     0.0520187 -0.104819 
H  0.383724  -4.51522   4.38697    0.237126    -0.386856   0.200184 
H -2.39726   -4.84432   4.12531   -0.725718    -0.303829   0.516752 
H -2.29283   -3.39604   5.17888    0.368311    -0.0310659 -0.98765  
H -3.13822   -3.3513    3.5954    -0.791401     0.533187  -0.343703 
H  0.417095  -1.40456   3.36434    0.0110762   -0.155859  -0.485598 
H  0.582018   0.164865  1.50086    0.332253     0.688646   0.0587473
H -0.573726  -0.167882 -1.74937    0.345494    -0.347487  -0.43255  
H -2.23164    1.69095  -0.0483696  0.448841     0.122922  -0.0296075
H -1.43944    1.17561  -3.72149    0.0781218   -0.332166   0.133735 
H -1.21287    2.98275  -5.24486   -0.177096     0.245398   0.0667183
H -1.32948    5.79658  -2.01104   -0.0153645   -0.338309  -0.210509 
H -1.51929    3.87502  -0.432277  -0.100928     0.413335   0.221081 
H -2.49021   -1.91213  -0.616077   0.17303      0.178317   0.107751 
H -2.38613   -3.61947   1.07217   -0.697302    -0.510956   0.0599275
36
Energy=-232.33642719 Properties=species:S:1:pos:R:3:forces:R:3
C -6.69492  -1.6195     0.268322  -0.555027   0.370898     0.546471 
N -5.75804  -1.28199    1.31629   -1.81025   -1.22987     -0.657416 
C -6.26224  -0.911664   2.61571   -0.179383   1.45372     -0.643826 
C -4.43682  -1.14459    0.983399   1.09174   -0.726756    -0.0643614
C -3.62205  -2.26583    0.697114  -0.803843   0.310648     0.808758 
C -2.31434  -2.07506    0.373923   1.30533    0.65171     -0.645489 
C -1.71008  -0.798989   0.306146  -0.167743   2.1267      -1.47489  
C -0.453379 -0.332235  -0.382941   0.168964  -2.54683      1.67996  
C  0.153849  0.826826  -0.615624  -1.51034    0.922295    -0.897944 
C  1.52644   1.09228   -1.05205    0.11692    0.0715964    0.347491 
C  1.98248   1.79001   -2.18563   -0.404284  -0.166426     0.70491  
C  3.31143   2.10495   -2.31137    0.51967    0.057727    -0.315468 
C  4.24743   1.73755   -1.33398   -0.453192  -0.0382791   -0.748566 
N  5.63593   2.05058   -1.51506    0.021321  -0.278187     0.750203 
O  6.46552   1.44293   -0.862652  -0.360998  -0.103862    -0.0341189
O  5.90102   2.94248   -2.27677    0.146765   0.558773    -0.702842 
C  3.79558   1.03632   -0.240412   0.556979  -0.479998     1.25571  
C  2.45796   0.758097  -0.0690796  0.183006  -0.272479    -0.679744 
C -2.52475   0.287325   0.585434  -1.08366    0.297593     0.423961 
C -3.86193   0.100679   0.893436   0.641895   0.453031    -0.0844823
H -7.6547   -1.72494    0.773357  -0.143863  -0.209332    -0.250269 
H -6.50853  -2.51994   -0.315822   0.382269  -0.0567281    0.197841 
H -6.78652  -0.770453  -0.413389  -0.0114415  0.0365793   -0.35776  
H -5.739     0.0206388  2.81554   -0.152068   0.346881     0.724945 
H -7.37078  -0.718979   2.72214    1.21299   -0.376913    -0.58221  
H -5.94938  -1.64236    3.31465    0.0955117 -0.789491     0.999829 
H -4.02795  -3.2684     0.844582   0.124926   0.354253    -0.322986 
H -1.73496  -2.91742    0.0817478  0.502802  -0.58678     -0.0676227
H  0.125133 -1.22543   -0.466525   0.994436  -0.529845    -0.553733 
H -0.461352  1.73047   -0.593197   0.176017   0.000114474  0.0812457
H  1.31895   2.13283   -2.95359   -0.35821   -0.127247    -0.137821 
H  3.63154   2.59879   -3.22303    0.149939   0.0506921    0.256499 
H  4.50439   0.722401   0.532788  -0.160664   0.180969    -0.325304 
H  2.07534   0.205937   0.764894   0.227592  -0.0618679    0.402147 
H -2.1571    1.30878    0.523346  -0.0389096 -0.323406    -0.0278934
H -4.49659   0.949323   0.939974  -0.425211   0.660115     0.394776 
36
Energy=-232.35055129 Properties=species:S:1:pos:R:3:forces:R:3
C -4.93617   4.4757    0.450326   0.0808507  1.02729   -0.709653  
N -4.10141   3.93238  -0.598585  -0.896953  -0.451122   0.314399  
C -4.36103   4.26527  -1.97952    1.06501   -0.220777  -0.0600691 
C -3.27232   2.88921  -0.282815   1.30716   -0.462639   0.614002  
C -2.07294   3.0863    0.442183  -0.746617   0.534067  -0.883334  
C -1.28285   2.01628   0.728216   0.438946  -1.71645    0.427454  
C -1.59508   0.694516  0.33641   -1.08959   -0.61979   -0.6683    
C -1.04305  -0.662087  0.613493   1.97439    1.33509    0.795102  
C -0.325125 -1.42399  -0.205272  -1.16145   -0.364281  -1.36514   
C  0.478791 -2.61488   0.0812672  0.279276   0.10709    0.00189584
C  0.418886 -3.89232  -0.505538   0.0592372  0.794193   0.102819  
C  1.39961  -4.81542  -0.246307   0.144144  -0.572709   0.140672  
C  2.47258  -4.52449   0.608361  -0.780114  -0.418975  -0.652612  
N  3.47497  -5.51625   0.8727    -0.508902  -0.397582  -0.28044   
O  3.39782  -6.58935   0.302076  -0.141781   0.293673  -0.0666317 
O  4.3262   -5.24161   1.67639    0.636871   0.282018   0.518434  
C  2.51045  -3.28088   1.19469    0.968127   0.778932   0.784054  
C  1.56568  -2.32198   0.904991  -0.400998  -0.626594   0.239271  
C -2.77575   0.520498 -0.368925  -0.674523   0.52547   -0.433488  
C -3.59484   1.60275  -0.643801   0.102234  -0.648287   0.150262  
H -4.40038   5.3511    0.816328  -0.135967   0.340605   0.540195  
H -5.20377   3.85071   1.30152    0.301346  -0.425383  -0.346826  
H -5.85243   4.83868  -0.0215954 -0.144159  -0.0521029  0.215254  
H -3.58205   5.00538  -2.14785    0.0623883  0.383553  -0.971435  
H -4.27592   3.47968  -2.78755   -0.103516   0.366161   1.26691   
H -5.30643   4.73875  -2.02802   -0.964591   0.370002  -0.35176   
H -1.74923   4.10451   0.665988  -0.200111  -0.436509   0.173903  
H -0.42803   2.1656    1.34271    0.724057   0.0741724  0.251323  
H -1.01505  -0.884945  1.65705   -0.0248619 -0.268794   0.728754  
H -0.412057 -1.23071  -1.27794    0.177637   0.157345   0.118266  
H -0.351754 -4.17112  -1.19542   -0.378538   0.122062  -0.0609986 
H  1.29113  -5.80526  -0.677468   0.290308   0.112807   0.0480197 
H  3.32763  -3.02871   1.87838   -0.228754  -0.18845   -0.278942  
H  1.56091  -1.34875   1.35175    0.367738   0.192307   0.206124  
H -3.1159   -0.464171 -0.680556   0.187989   0.148951   0.125861  
H -4.56352   1.42105  -1.03599   -0.586271  -0.0753481 -0.633342  
36
Energy=-232.915662574 Properties=species:S:1:pos:R:3:forces:R:3
C -5.68896   3.40096   -0.00742936 -0.309202    0.638453   0.548747 
N -4.92249   3.00921    1.15408    -1.74599     0.407147  -0.850117 
C -5.2101    3.63142    2.42298     1.15803     1.02902   -0.464813 
C -3.82664   2.20999    0.965277    0.301346   -1.18467   -0.0612613
C -3.95412   0.8342     0.658791   -0.576672    0.67755    0.561304 
C -2.83331   0.0832469  0.483153    0.652031    0.0572781 -0.357042 
C -1.52441   0.60596    0.590967   -0.602174   -0.54026   -0.610233 
C -0.356353 -0.203822   0.291326    0.32612     0.457871   0.549374 
C -0.259982 -1.33962   -0.39202    -1.44489    -2.39205   -0.535378 
C  0.838091 -2.2713    -0.685738    0.167265    1.64955   -0.410149 
C  0.761534 -3.42973   -1.48069    -0.0557105   0.64196    0.30202  
C  1.90863  -4.04161   -1.91761     0.337401   -0.494091  -0.0899038
C  3.17694  -3.54646   -1.58205    -0.756517   -0.586639   0.0474786
N  4.35457  -4.23384   -2.02853     0.4121      0.454445   0.495885 
O  5.30371  -4.33143   -1.27176    -0.372282    0.194582   0.106555 
O  4.35246  -4.6397    -3.16044    -0.202702   -0.463698  -0.78051  
C  3.24157  -2.42659   -0.786135    1.00734     0.872297   0.665402 
C  2.10255  -1.76647   -0.382533    0.163776   -0.766746   0.153653 
C -1.41951   1.95612    0.887348    0.178245    0.353825   0.122947 
C -2.55688   2.73017    1.04544     0.798555   -0.242493  -0.166237 
H -6.5519    3.93237    0.392957   -0.222777   -0.0509435 -0.26829  
H -6.04269   2.61851   -0.677801    0.241176   -0.290006   0.258029 
H -5.1106    4.12525   -0.586127    0.0677752   0.0494601 -0.349242 
H -4.22114   3.74275    2.86168    -0.00796568  0.263671   0.636973 
H -5.70827   4.64587    2.42436     0.501803   -1.11528   -0.481435 
H -5.77231   2.94719    3.0027     -0.818677   -0.526381   0.863426 
H -4.94507   0.376589   0.674165    0.336498    0.198195  -0.270978 
H -2.94257  -0.928023   0.173302   -0.0407164  -0.683349   0.0629576
H  0.538221  0.211527   0.699598    0.557033    0.401846   0.194261 
H -1.18904  -1.79225   -0.749136   -0.109898    0.313391  -0.0754262
H -0.172421 -3.84255   -1.80452    -0.380534    0.0109242  0.118627 
H  1.80837  -4.96056   -2.48589     0.223914    0.186841  -0.069368 
H  4.21733  -2.02438   -0.494754   -0.280842   -0.216113  -0.176021 
H  2.11807  -0.89893    0.245093    0.467616    0.190644  -0.013353 
H -0.454939  2.45358    0.95459    -0.0848318  -0.228602  -0.0683323
H -2.45076   3.78378    1.10704     0.114361    0.732368   0.410451 
36
Energy=-232.832967819 Properties=species:S:1:pos:R:3:forces:R:3
C -1.53752   2.89067    4.83903   -0.728495   0.208054   -0.714926 
N -2.22335   1.65753    4.5256    -0.269404  -0.0670441   0.318942 
C -2.85756   0.911344   5.58726   -0.837943   0.81226    -0.161084 
C -2.04444   1.06257    3.30523   -0.174496   0.126391   -1.45638  
C -2.67276   1.55775    2.13776   -0.327381  -0.0563053   1.13016  
C -2.46406   0.928332   0.949794   0.648177  -0.326859   -0.426154 
C -1.64135  -0.212611   0.810297  -0.109158   1.48716    -0.268868 
C -1.31435  -0.726572  -0.51488   -0.314116  -1.02946     0.538131 
C -1.03349  -0.136902  -1.67233   -0.0134254  1.27563     0.0277674
C -0.600245 -0.725965  -2.92341   -0.642971  -0.610411    0.114422 
C -0.649024 -2.10869   -3.17929    0.0107935  0.56306    -0.167823 
C -0.293758 -2.59337   -4.41217    0.43283   -0.456606   -0.481587 
C  0.134158 -1.74036   -5.43961   -0.26552   -0.349312    0.93263  
N  0.529528 -2.27051   -6.71287   -0.625286  -0.222507   -0.712262 
O -0.242182 -2.15946   -7.64841    0.111182   0.267292    0.450527 
O  1.5876   -2.83817   -6.77762    0.589779  -0.220958    0.179786 
C  0.199784 -0.392664  -5.1728     0.0919364  1.04982    -0.802738 
C -0.204097  0.119153  -3.95998    0.196509  -0.436158    0.535775 
C -1.03099  -0.680428   1.96372    0.128952  -0.376617    0.0629326
C -1.22219  -0.0307524  3.17166    0.279255  -0.414189   -0.614177 
H -0.891305  3.12711    3.99412    0.0935932 -0.0192441   0.066738 
H -0.944496  2.92962    5.75202   -0.0780509 -0.486773    0.0938028
H -2.30168   3.67054    4.88221    0.0486204  0.431057    0.27314  
H -3.36275   1.72632    6.10058   -0.466213  -0.255837    0.709673 
H -3.62965   0.124539   5.33801    1.0874     0.97157    -0.364238 
H -2.11544   0.50653    6.22421    0.663228  -0.79915     0.951979 
H -3.39709   2.3694     2.22841    0.459676  -0.113218   -0.0869057
H -2.87516   1.35762    0.0681344 -0.410575   0.0890856  -0.57788  
H -1.32673  -1.7936    -0.487354   0.370421  -0.8176     -0.114961 
H -1.08852   0.954562  -1.70727    0.143928  -0.156278    0.0637506
H -0.999471 -2.81438   -2.45352   -0.0121124 -0.00385962  0.314988 
H -0.296536 -3.66914   -4.55424   -0.0761695  0.157574   -0.219821 
H  0.54409   0.297514  -5.94991   -0.137538  -0.280142    0.241067 
H -0.156038  1.16104   -3.71719    0.071517   0.365313   -0.317235 
H -0.35273  -1.53019    1.94746   -0.114491   0.142363   -0.190231 
H -0.61861  -0.306946   3.99904    0.175544  -0.4481      0.671055 
36
Energy=-234.14575471 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81926     0.630747 -0.844634   0.0802512  -0.0695481  -0.257367  
N  5.97       -0.513366 -1.06628   -0.392603    0.213528    0.11652   
C  6.54684    -1.72005  -1.60803    0.150171    0.244786    0.14288   
C  4.64439    -0.450375 -0.721614  -0.0874293  -0.304672   -0.0286924 
C  3.93067     0.757798 -0.687975   0.0872177   0.33712    -0.0233295 
C  2.59884     0.807632 -0.348446   0.145339   -0.0510509  -0.165711  
C  1.88354    -0.349622 -0.0398561  0.0699132  -0.177979    0.192676  
C  0.494611   -0.37201   0.319873  -0.329573    0.207269   -0.193043  
C -0.35638     0.678096  0.293399  -0.00228674 -0.225898    0.0370793 
C -1.76633     0.641003  0.60004    0.128252    0.00829911  0.0277485 
C -2.46629    -0.531452  0.93541   -0.214277    0.0812666  -0.043412  
C -3.81421    -0.477409  1.22763    0.120682    0.0165827  -0.150741  
C -4.48231     0.747496  1.17814   -0.145754   -0.348548    0.161749  
N -5.88704     0.80069   1.45595    0.333113    0.257226   -0.0350565 
O -6.44468    -0.214575  1.80114   -0.175584   -0.527305    0.122755  
O -6.44414     1.87231   1.33403   -0.108062    0.267116   -0.0512837 
C -3.80931     1.91743   0.863498   0.23575    -0.0446644  -0.101529  
C -2.4692      1.85672   0.563594  -0.0182417   0.0404641   0.0322437 
C  2.59843    -1.55538  -0.0606838 -0.212603   -0.291614    0.0633089 
C  3.92708    -1.61949  -0.394625  -0.0125158   0.251386    0.0162748 
H  7.79695     0.298058 -0.501145   0.151299   -0.0836739  -0.149359  
H  6.41121     1.24769  -0.0520469 -0.149872    0.107125    0.0580668 
H  6.93588     1.24689  -1.75178    0.0492051  -0.150346    0.161919  
H  7.01208    -2.33252  -0.821723  -0.0621022  -0.0141547  -0.141799  
H  5.78092    -2.29358  -2.12873    0.0471797  -0.0226961   0.0851345 
H  7.31407    -1.44558  -2.33632    0.0036931  -0.0152566   0.0649021 
H  4.40531     1.69643  -0.956167   0.0714685  -0.233237    0.0493545 
H  2.10001     1.75954  -0.3623    -0.0418608   0.136398    0.0368584 
H  0.102121   -1.34668   0.578644   0.0696015  -0.0159766   0.0315061 
H  0.00908893  1.65825   0.0231156  0.0644721  -0.00534312 -0.0122425 
H -1.95249    -1.48336   0.928657  -0.10554     0.107648    0.0968764 
H -4.3894     -1.35986   1.47078    0.105432   -0.00373825 -0.00111097
H -4.36056     2.83639   0.862363  -0.0683358   0.270638   -0.0731806 
H -1.93718     2.75829   0.29023   -0.0460191  -0.0302725   0.0646109 
H  2.06738    -2.47067   0.198935   0.178711    0.170966   -0.0556691 
H  4.4288     -2.56886  -0.347874   0.0809056  -0.101846   -0.0789384 
36
Energy=-233.256776842 Properties=species:S:1:pos:R:3:forces:R:3
C  1.48515    5.17475   -2.56774  -0.230094    0.148949   0.0360955
N  0.373049   4.30167   -2.28429   0.220069   -0.0882173  0.215946 
C -0.91224    4.59401   -2.87157   0.335827    0.10767   -0.0698049
C  0.562799   3.19203   -1.50153  -0.201033   -0.393021   0.153397 
C  1.56992    3.12042   -0.526447 -0.0864624   0.352475  -0.0447212
C  1.74561    2.00482    0.25847  -0.25603    -0.688065   0.308225 
C  0.912916   0.892154   0.13713  -0.00966009 -0.146521  -2.10304  
C  1.01055   -0.450287   0.701813  1.17626    -0.947651   1.62753  
C  1.65309   -1.5835     0.34045  -1.34417     1.5574    -0.883313 
C  1.75304   -2.85098    1.04238   0.130479   -0.312272   1.22589  
C  0.710732  -3.73286    1.37845   0.226783    0.497061  -0.097437 
C  0.96445   -4.84658    2.15335   0.214402   -0.0136053  0.209563 
C  2.26115   -5.08764    2.61122  -0.402034   -0.0335058 -0.139233 
N  2.52154   -6.22796    3.43896   0.241707   -0.127336  -0.102005 
O  1.61217   -6.68644    4.0899   -0.41676    -0.0366994  0.099521 
O  3.64821   -6.67986    3.43584   0.167208    0.103782  -0.0221093
C  3.30601   -4.23933    2.28061  -0.0935087  -0.0867552 -0.119047 
C  3.04622   -3.12627    1.51699  -0.0730815  -0.0775988 -0.220921 
C -0.0852094  0.957521  -0.845126 -0.126223   -0.0753563  0.0318185
C -0.269991   2.06222   -1.63662   0.201783    0.390052   0.051629 
H  1.51244    5.39844   -3.63252  -0.132821    0.191757  -0.145029 
H  2.41778    4.67218   -2.33766   0.0660161  -0.0562529  0.0919911
H  1.43571    6.11488   -1.99343  -0.0225142  -0.143534  -0.160439 
H -0.96822    4.24546   -3.91331  -0.0991225   0.0279834  0.104665 
H -1.70172    4.135     -2.27767   0.0423702  -0.0118112 -0.0928947
H -1.06671    5.67582   -2.8568    0.0193241  -0.0101368 -0.0576607
H  2.2317     3.96081   -0.341909 -0.173191   -0.0999282 -0.117519 
H  2.51967    2.01744    1.00401   0.214635   -0.10679    0.115328 
H  0.5897    -0.391778   1.69702  -0.166673   -0.609255   0.427888 
H  2.09472   -1.65974   -0.642647  0.25944     0.349385  -0.195977 
H -0.299399  -3.51643    1.05757   0.09985    -0.0267585 -0.0577644
H  0.185767  -5.53626    2.44775  -0.0303353   0.0774032 -0.0814268
H  4.28803   -4.48001    2.63572   0.28086     0.0501212  0.104398 
H  3.84746   -2.44113    1.2737   -0.0557731  -0.0430365  0.014511 
H -0.734101   0.0919185 -0.974911  0.154543    0.213275  -0.0464698
H -1.02404    2.03213   -2.40194  -0.132066    0.0667877 -0.0615938
36
Energy=-233.715046852 Properties=species:S:1:pos:R:3:forces:R:3
C  1.26888    5.78877   0.598377 -0.116799   -0.00223782  0.0820695
N  1.02774    4.91385  -0.52244   0.0319076   0.180201    0.0730036
C  0.644708   5.51618  -1.77677   0.0813686  -0.405247   -0.014025 
C  1.2121     3.56169  -0.389497 -0.0206942  -0.195963   -0.270879 
C  1.0664     2.89801   0.838723  0.010224    0.326807    0.212414 
C  1.24602    1.53971   0.958322 -0.222269   -0.259987   -0.245238 
C  1.5628     0.748333 -0.145979 -0.318673    0.583905   -0.255141 
C  1.67175   -0.686945 -0.164827 -0.0824491  -1.04533     0.507944 
C  0.882578  -1.58369   0.468154  0.0526384   0.765804   -0.521032 
C  0.997139  -3.02363   0.429785  0.386694   -0.389358    0.133827 
C  1.54639   -3.75063  -0.641135 -0.0831759   0.134305    0.228174 
C  1.68513   -5.1211   -0.552991 -0.340097   -0.223667    0.0985641
C  1.26697   -5.78398   0.602401  0.138685    0.300335   -0.339068 
N  1.38215   -7.20977   0.686984  0.337091   -0.384511    0.179126 
O  0.802465  -7.88447  -0.131319 -0.149514    0.0731056  -0.364036 
O  2.06925   -7.66595   1.57771  -0.0663938   0.170024    0.19295  
C  0.735734  -5.08587   1.67529   0.136873   -0.0484973  -0.147554 
C  0.59051   -3.72239   1.57858  -0.0809707   0.172003   -0.140063 
C  1.72112    1.41183  -1.37075   0.246895   -0.274767   -0.145272 
C  1.54782    2.76578  -1.50399   0.0195179   0.103485    0.330104 
H  2.03099    5.35501   1.24303   0.224446    0.0772654  -0.0673261
H  0.367334   5.85885   1.1964   -0.375171    0.324721    0.283687 
H  1.57509    6.80378   0.294852 -0.0945624  -0.530689   -0.0968533
H -0.0786399  6.33427  -1.64504   0.288188   -0.248768    0.154523 
H  1.53341    5.87831  -2.29229   0.0482847   0.316268   -0.221206 
H  0.187322   4.74278  -2.3989   -0.0894813   0.191917    0.0221071
H  0.779655   3.43711   1.73616   0.114209    0.0595027  -0.219534 
H  1.09854    1.08437   1.92065   0.0336356  -0.150085    0.161577 
H  2.50834   -1.0554   -0.743913 -0.0236242  -0.133854   -0.170869 
H  0.0323925 -1.24082   1.03995   0.0713444   0.237792    0.18465  
H  1.82728   -3.23635  -1.55042   0.0566667  -0.0286802   0.126763 
H  2.08496   -5.71547  -1.36264  -0.00130747  0.139719   -0.0416259
H  0.451897  -5.63655   2.54969  -0.142107   -0.0262836   0.280729 
H  0.152648  -3.16801   2.39804   0.0604349  -0.0503434  -0.0270347
H  1.99104    0.818627 -2.24392  -0.0729205   0.175337    0.156976 
H  1.728      3.22041  -2.4611   -0.0588939   0.0657702  -0.122431 
36
Energy=-233.151513611 Properties=species:S:1:pos:R:3:forces:R:3
C  1.84957    4.90508   3.10205   -0.339876    0.0416095  0.0579127 
N  1.64936    4.61427   1.70368    0.0120719   0.0127764  0.365775  
C  1.47835    5.71664   0.787957   0.425548   -0.251138  -0.15746   
C  1.67203    3.31248   1.27374    0.0195093  -0.177949  -0.390682  
C  1.30666    2.23882   2.10076    0.0822545   0.152696   0.152722  
C  1.32566    0.937581  1.65584   -0.216601   -0.278055  -0.498601  
C  1.69085    0.622145  0.346933  -0.543778    1.11716   -0.28554   
C  1.63422   -0.664918 -0.305161  -0.420004   -2.05307   -0.145424  
C  0.583076  -1.50378  -0.443069  -0.857682    0.47188    1.83949   
C  0.42371   -2.88929  -0.889771   1.76245     0.0987726 -1.30501   
C -0.118859  -4.0344   -0.280345   0.0921387   0.771691   0.0874617 
C -0.0569558 -5.25714  -0.917753   0.210804    0.0464805 -0.165544  
C  0.5574    -5.35322  -2.16777   -0.238166   -0.0206523  0.12744   
N  0.645068  -6.62249  -2.82705   -0.0982975  -0.153386   0.362621  
O  0.916836  -6.64999  -4.00444    0.116868    0.175175  -0.3524    
O  0.445712  -7.61286  -2.15398   -0.086267   -0.152898   0.146105  
C  1.08641   -4.23517  -2.79289   -0.0857468   0.0244935 -0.0225026 
C  1.03105   -3.0217   -2.14951    0.0268034  -0.518871  -0.279337  
C  2.06824    1.6924   -0.476167   0.227227   -0.189194  -0.170931  
C  2.05669    2.99429  -0.0449941 -0.00338706 -0.145385   0.422774  
H  1.42813    4.097     3.69698    0.238711    0.139901   0.142019  
H  1.29642    5.79914   3.36663   -0.0237009   0.275699   0.0443253 
H  2.90928    5.0488    3.37128   -0.188988   -0.0824412 -0.189329  
H  0.420281   5.90108   0.55062    0.148933   -0.0244689  0.146159  
H  1.93454    6.61612   1.19967   -0.110277   -0.0152805  0.0212225 
H  2.00476    5.46604  -0.13642   -0.172666    0.393376   0.00661979
H  0.969973   2.40553   3.11914    0.121032   -0.0534372 -0.214414  
H  1.01334    0.159641  2.32847   -0.0331393  -0.219114   0.0772807 
H  2.59949   -0.983303 -0.676469   0.133913   -0.223597  -0.16658   
H -0.393767  -1.20192  -0.0938025 -0.119807    0.693943   0.539482  
H -0.553808  -3.96124   0.7074    -0.0421694   0.027945  -0.078077  
H -0.44574   -6.1622   -0.47234   -0.0228035   0.122083   0.061951  
H  1.52599   -4.35535  -3.76279    0.180565    0.0261547 -0.248357  
H  1.46381   -2.14564  -2.61408   -0.0650388  -0.121898   0.0113599 
H  2.37961    1.46951  -1.49624   -0.0842649   0.105774   0.204668  
H  2.40056    3.76467  -0.71093   -0.046168   -0.0167755 -0.147196  
36
Energy=-232.537433753 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00387   0.0957384 -0.696682  0.25646    -0.106407    0.292791 
N  6.05176   0.732618   0.179328 -0.0991642  -0.342597   -0.0777802
C  6.47918   1.81088    1.03786   0.143892    0.108559   -0.45708  
C  4.74272   0.325537   0.152612 -0.307181    0.157323    0.155194 
C  4.36455  -0.973427  -0.221412  0.0978005  -0.0253991   0.0048094
C  3.04858  -1.37283   -0.236676 -0.924743   -0.144609    0.286084 
C  2.02182  -0.507431   0.141436 -0.737245    2.98822     0.0787799
C  0.548978 -0.533953   0.142884 -0.716008   -2.58473    -0.437359 
C -0.487454  0.298521  -0.102889  1.28076     1.55913    -1.1068   
C -1.93213   0.136518  -0.27904   0.0597828  -2.01593     1.15672  
C -2.81856   0.547003  -1.29039   0.82999     0.227959    0.39651  
C -4.13753   0.14089   -1.26633  -0.195671   -0.158165    0.413616 
C -4.59022  -0.672057  -0.225471  0.436071    0.222022   -0.408555 
N -5.96391  -1.07805   -0.187112 -0.682978   -0.0130759   0.174529 
O -6.33364  -1.94393   -0.94502   0.164339   -0.103413   -0.27836  
O -6.68746  -0.525773   0.616044  0.222338    0.0467834   0.0798021
C -3.73075  -1.09976    0.774052 -0.300715    0.173068   -0.0140428
C -2.42062  -0.684409   0.750911 -0.465617   -0.188331   -0.0823011
C  2.39717   0.794028   0.502927  0.707404    0.528664    0.10248  
C  3.70499   1.20667    0.519999  0.173834   -0.168089   -0.0272433
H  8.0113    0.34879   -0.371758  0.0562874  -0.211091    0.104746 
H  6.90274   0.481139  -1.70493  -0.140048    0.00663179 -0.449066 
H  6.88744  -1.00062   -0.720792  0.179493    0.510827    0.0909084
H  5.86278   2.70968    0.889356  0.287394   -0.187507    0.120111 
H  6.44333   1.4974     2.08052  -0.137965    0.0815254   0.176656 
H  7.51658   2.05537    0.796173 -0.170101    0.0741342   0.0378936
H  5.10771  -1.71823   -0.488292 -0.183087    0.204973    0.0109257
H  2.82232  -2.38725   -0.510408 -0.117069   -0.226571   -0.136132 
H  0.339197 -1.58235    0.309739 -1.02177    -0.474167   -0.15345  
H -0.301657  1.34671   -0.287563  0.778765    0.380981   -0.239675 
H -2.47218   1.21277   -2.06946   0.0238698  -0.127426   -0.0310388
H -4.85239   0.451612  -2.0154    0.18822     0.0508061  -0.0626399
H -4.11961  -1.74271    1.53812  -0.00170838 -0.13565     0.307559 
H -1.74517  -0.988895   1.53935  -0.10303    -0.0360802  -0.110733 
H  1.6112    1.49576    0.780407  0.375708   -0.137364   -0.0643878
H  3.92302   2.23067    0.763112  0.0416874   0.0650027   0.146524 
36
Energy=-233.669164596 Properties=species:S:1:pos:R:3:forces:R:3
C -0.134253  -2.24855   -5.05221  -0.126372  -0.196275     0.0374147  
N  0.746023  -2.75516   -4.02858  -0.383342   0.381964    -0.333114   
C  1.51502   -3.94256   -4.31383  -0.0530194  0.0568387    0.171609   
C  0.861009  -2.08394   -2.83851   0.309178  -0.133111     0.267291   
C -0.171253  -1.28678   -2.31968  -0.234786  -0.145423    -0.214991   
C -0.0474178 -0.624503  -1.12068   0.30126    0.121972     0.230884   
C  1.10894   -0.730741  -0.347602  0.517335   0.273981    -1.13387    
C  1.43191    0.0281329  0.839749 -0.743951   0.679731     1.16027    
C  1.32596    1.35548    1.07328   0.420079  -0.913751    -0.737865   
C  1.55091    2.04325    2.3257   -0.18502   -0.0328213    0.583711   
C  2.49373    1.66933    3.29953  -0.291804  -0.0485548   -0.0951482  
C  2.57107    2.35774    4.4934   -0.22499   -0.00163248   0.0840031  
C  1.70005    3.42204    4.73376   0.32221   -0.209817     0.0761289  
N  1.75984    4.12027    5.98364  -0.0056026  0.234859    -0.180261   
O  2.21499    3.54405    6.94368   0.234506  -0.345141     0.236299   
O  1.35388    5.26402    6.00907  -0.170963   0.132763    -0.0917508  
C  0.772504   3.81641    3.78255   0.115318  -0.0634926   -0.0910699  
C  0.692825   3.12127    2.59935   0.179132   0.0695402   -0.158586   
C  2.14549   -1.51634   -0.87083   0.10071   -0.151606     0.409537   
C  2.03681   -2.17994   -2.06615  -0.352494   0.0495197   -0.114817   
H  0.376978  -2.26073   -6.01296   0.0143458 -0.182442    -0.158483   
H -0.378801  -1.21191   -4.84996  -0.0757937  0.101595     0.0780344  
H -1.06975   -2.8281    -5.12364   0.188371   0.0865378   -0.0425046  
H  1.30034   -4.34611   -5.31428   0.0251978  0.362951     0.393331   
H  2.57643   -3.71675   -4.21836   0.176646  -0.174698    -0.275407   
H  1.26523   -4.7031    -3.56981   0.055345  -0.178271    -0.0333969  
H -1.11822   -1.1875    -2.84087   0.209935  -0.108267     0.000918303
H -0.880722  -0.0470811 -0.763826 -0.0935502  0.181598     0.115422   
H  1.62628   -0.628402   1.6777    0.371267   0.0853451    0.274897   
H  1.11714    2.02931    0.254946 -0.305406  -0.09815     -0.180868   
H  3.13542    0.816116   3.1251    0.013731   0.143256    -0.0571477  
H  3.2695     2.08742    5.27301   0.0218351 -0.0405617   -0.0999337  
H  0.142502   4.65459    4.00376  -0.248819   0.167565    -0.00374612 
H -0.044572   3.40138    1.85884   0.0522354  0.000203011  0.0483067  
H  3.06786   -1.59659   -0.296409 -0.174541   0.0214273   -0.188069   
H  2.88429   -2.7294    -2.43369   0.0418163 -0.127632     0.0229682  
36
Energy=-233.166526618 Properties=species:S:1:pos:R:3:forces:R:3
C  4.17956   -3.8745   -2.9771    -0.0593557  -0.256811  -0.0323372
N  3.85939   -3.7907   -1.57351    0.0753874  -0.0778647  0.119629 
C  4.49535   -4.70818  -0.659006   0.436249    0.263993  -0.174772 
C  2.99476   -2.82698  -1.12221   -0.161134    0.160008   0.295253 
C  1.98405   -2.28276  -1.92998    0.078557   -0.259206  -0.0910326
C  1.11731   -1.32209  -1.4637    -0.275339    0.413112   0.534278 
C  1.18789   -0.85479  -0.151163   2.03461     0.149639   0.131037 
C  0.51194    0.269407  0.48039   -1.8322      1.07729   -0.737144 
C  0.674824   1.60903   0.399893   0.185931   -1.52338   -0.940638 
C -0.249704   2.64279   0.81242   -0.316051    0.224982   1.06359  
C -1.6423     2.60919   0.621013   0.367934   -0.103328   0.0247492
C -2.44149    3.60194   1.15104    0.105561    0.399502  -0.132936 
C -1.85817    4.64679   1.87022   -0.224133   -0.318002  -0.183553 
N -2.68198    5.69408   2.3973    -0.0492302   0.0515778  0.384662 
O -3.59611    6.10337   1.72075   -0.248925   -0.105833  -0.338119 
O -2.42023    6.11091   3.50696    0.250073    0.0141991  0.0411384
C -0.48945    4.69246   2.08279   -0.114309   -0.0502672 -0.0378102
C  0.30304    3.70675   1.54441    0.00788543 -0.0531504 -0.191484 
C  2.20501   -1.38829   0.652698  -0.0763408  -0.063502   0.184156 
C  3.07784   -2.34448   0.200125  -0.149986   -0.0832868 -0.405439 
H  4.81321   -3.03663  -3.26169    0.326181    0.0937172 -0.0999048
H  3.27032   -3.78108  -3.56009   -0.0970669  -0.254392  -0.24631  
H  4.6776    -4.82186  -3.24279   -0.25067     0.405725   0.293077 
H  4.65085   -4.24813   0.327922  -0.0286168  -0.396802  -0.436682 
H  3.90256   -5.61695  -0.561983  -0.123072   -0.145067   0.173641 
H  5.46853   -4.98456  -1.07241    0.0185408   0.0107053  0.155699 
H  1.83703   -2.62458  -2.94968    0.0873318   0.0839141  0.218966 
H  0.349131  -0.959512 -2.12219   -0.133297    0.194058  -0.109228 
H -0.383424  -0.113162  0.952567  -0.374856    0.334343   0.435837 
H  1.55334    2.01485  -0.0805712  0.267096   -0.153678  -0.0453837
H -2.08296    1.821     0.0254115  0.0592189  -0.026454   0.149542 
H -3.51296    3.61998   1.00851    0.0535186  -0.0985334 -0.0505458
H -0.0916923  5.50161   2.66197    0.209314    0.187121   0.118915 
H  1.37581    3.7443    1.67986   -0.0755767  -0.0186224  0.0411894
H  2.29523   -1.02264   1.67511    0.0524092  -0.0861123 -0.245641 
H  3.86385   -2.67996   0.851927  -0.025646    0.0104119  0.133604 
36
Energy=-232.887904619 Properties=species:S:1:pos:R:3:forces:R:3
C  6.50747   -1.86956   -1.4097    0.126949   0.359068  -0.0110134
N  5.42338   -1.26832   -2.14674  -0.552652  -0.40105    0.176618 
C  5.59922   -0.942058  -3.54144   0.0918675 -0.525826   0.0831759
C  4.22362   -1.05988   -1.51654  -0.437193   0.164704  -0.139286 
C  4.12551   -0.85065   -0.132048  0.373447  -0.172272  -0.0100136
C  2.91704   -0.634562   0.487973 -0.493077   0.348862  -0.106029 
C  1.72569   -0.591602  -0.236575  0.725284   0.480119  -0.742012 
C  0.40591   -0.24469    0.236963 -1.28419    0.523221   1.41003  
C -0.0101332  0.882179   0.857193  1.40514    1.71616    0.509537 
C -1.24962    1.36809    1.4769   -0.929034  -2.29952   -0.856759 
C -1.64436    2.57765    2.07542   0.840455  -0.468044  -0.374197 
C -2.93216    2.73248    2.54745  -0.307976  -0.402513   0.0846888
C -3.83904    1.67676    2.43697   0.575234   0.29226   -0.0791534
N -5.16915    1.82016    2.9504   -0.756196   0.372182   0.0250209
O -5.40304    1.42545    4.0686    0.234324  -0.186634   0.132277 
O -5.99354    2.34533    2.23055   0.185233  -0.0124763 -0.106038 
C -3.47554    0.480891   1.83829  -0.113191   0.0676029  0.156996 
C -2.18903    0.328265   1.37882  -0.857176   0.190819   0.315305 
C  1.82097   -0.813133  -1.61759  -0.320922  -0.162997  -0.0387562
C  3.01876   -1.03257   -2.24854   0.139298  -0.112432   0.434487 
H  7.10649   -1.0792    -0.961323  0.270315   0.0679726  0.37606  
H  7.16421   -2.4026    -2.08785   0.0136301 -0.22938   -0.190983 
H  6.16517   -2.56465   -0.624965 -0.0575808  0.348924  -0.396988 
H  4.63616   -0.912539  -4.07199   0.602171   0.102989   0.199654 
H  6.11594    0.0113341 -3.64507  -0.012634   0.216381  -0.080335 
H  6.2247    -1.71421   -3.99635  -0.0408177  0.0167832 -0.157829 
H  5.01119   -0.82715    0.49506  -0.0695225 -0.107954  -0.229131 
H  2.90742   -0.457938   1.5481   -0.0930812  0.0266371  0.211952 
H -0.304122  -1.04987    0.100851 -0.124841  -0.0941198 -0.236985 
H  0.676367   1.70565    0.991154  1.02897   -0.109664  -0.303729 
H -0.924293   3.37559    2.19779  -0.0472341  0.0128545 -0.0953947
H -3.2662     3.64017    3.03035   0.192223   0.0296234 -0.0752121
H -4.21418   -0.291035   1.75501  -0.114581  -0.319548  -0.0345631
H -1.88398   -0.609353   0.933406 -0.298257   0.20523    0.139211 
H  0.901593  -0.807199  -2.20229   0.227676   0.0170836  0.0791078
H  3.01949   -1.2406    -3.30303  -0.122061   0.0449593 -0.0697122
36
Energy=-232.894994917 Properties=species:S:1:pos:R:3:forces:R:3
C  2.85162    4.6271   -3.22326  -0.281699     0.260905   0.152705  
N  1.84082    3.60199  -3.3087    0.468171    -0.121068   0.220038  
C  0.879763   3.65415  -4.38418   0.269723    -0.33643    0.0899401 
C  1.84368    2.58639  -2.38753  -0.307991    -0.487362   0.055689  
C  2.35596    2.74628  -1.09053   0.124218     0.28146   -0.229915  
C  2.34611    1.72242  -0.172296 -0.355308    -0.672202   0.221441  
C  1.80402    0.474576 -0.480718 -1.00633      0.848519  -0.823132  
C  1.55369   -0.679961  0.362682 -0.00698651  -1.04989    2.18784   
C  0.587612  -0.928967  1.27499  -0.486379     1.0076    -1.77136   
C  0.301277  -2.0733    2.13357   1.46159     -1.05085    0.412472  
C -0.600326  -3.13753   1.95583   0.231035     0.792949  -0.141897  
C -0.596881  -4.20558   2.83016   0.0628557    0.0545512  0.59594   
C  0.300514  -4.21882   3.8996   -0.153429     0.210797  -0.633444  
N  0.294173  -5.31617   4.82107  -0.249222    -0.51304    0.5564    
O  1.15368   -6.1605    4.72505   0.254925     0.0678768 -0.189824  
O -0.583247  -5.33426   5.65977  -0.0557889    0.164366  -0.181614  
C  1.2071    -3.18725   4.08576  -0.244984    -0.264873   0.11526   
C  1.19287   -2.12123   3.21806  -0.126494    -0.111171  -0.0754251 
C  1.30367    0.309766 -1.77989   0.000286355 -0.228183   0.00546656
C  1.3096     1.32094  -2.70641   0.371557     0.246392   0.237051  
H  2.37789    5.56252  -2.93153   0.0852701    0.37038    0.255844  
H  3.29072    4.79904  -4.19945   0.207297    -0.0957197 -0.313308  
H  3.65522    4.38103  -2.50925  -0.48903     -0.0252166 -0.414709  
H -0.0390684  4.18648  -4.09743   0.210702     0.0207683 -0.0266851 
H  1.32832    4.1215   -5.26     -0.0492144    0.117055   0.0251456 
H  0.619448   2.62613  -4.64836  -0.166877     0.347224  -0.181698  
H  2.7565     3.69949  -0.760042 -0.080734    -0.142667  -0.159596  
H  2.73194    1.91161   0.812843  0.0663317   -0.0308537  0.226019  
H  2.35073   -1.40255   0.246193 -0.0168167   -0.50118    0.086933  
H -0.226653  -0.22969   1.39874  -0.0368813    0.638227  -0.274157  
H -1.32257   -3.09994   1.15139   0.152657    -0.0577737 -0.0444333 
H -1.28748   -5.03204   2.73678  -0.0179126    0.109977  -0.152998  
H  1.8922    -3.25463   4.90703   0.223875     0.132627   0.205256  
H  1.87701   -1.29642   3.3671   -0.00541614  -0.113877  -0.0476258 
H  0.895606  -0.663055 -2.05242   0.0512625    0.240958   0.0284038 
H  0.952414   1.11713  -3.69943  -0.104271    -0.11027   -0.0160147 
36
Energy=-232.800725044 Properties=species:S:1:pos:R:3:forces:R:3
C  3.37264   -4.30297   -3.33711    0.254028  -0.00770475  0.0869938 
N  3.10758   -2.88974   -3.4493     0.0067263 -0.464751    0.11571   
C  3.2214    -2.26477   -4.74513   -0.116103   0.203182    0.223907  
C  2.69959   -2.1951    -2.33979   -0.107325   0.310668   -0.156201  
C  3.05494   -2.57871   -1.03718    0.059925  -0.200469   -0.0107014 
C  2.64631   -1.86929    0.0679399 -0.222788   0.64585     0.628631  
C  1.87199   -0.715355  -0.0544674 -1.77632    2.07902    -1.77617   
C  1.21961    0.258773   0.840596   0.973604  -1.12179     2.42658   
C  0.35324    1.29484    0.780776  -1.14709    0.11137    -2.01276   
C -0.331254   2.1575     1.74923    1.71829   -1.13414     1.46935   
C -1.60505    2.75177    1.78606    0.465874  -0.233344   -0.543417  
C -2.01587    3.4478     2.90499    0.300211   0.122688   -0.0402336 
C -1.15488    3.56791    3.99745   -0.272892  -0.0219768   0.00937327
N -1.56463    4.30703    5.15468   -0.268662   0.0114009  -0.366199  
O -0.890468   4.24292    6.15582    0.357185  -0.109102    0.293396  
O -2.57619    4.97139    5.05993   -0.278523   0.137127   -0.0277637 
C  0.0994212  2.97858    3.98815    0.106015  -0.0325517  -0.101279  
C  0.50759    2.295      2.86761   -0.179195   0.382395    0.784079  
C  1.50578   -0.338443  -1.35415    0.210122  -0.280206   -1.1106    
C  1.90369   -1.03786   -2.46475    0.0833984 -0.121933   -0.00516913
H  4.28629   -4.44411   -2.76277    0.135284  -0.293138    0.235838  
H  3.563     -4.7187    -4.32009   -0.149611  -0.0439728  -0.143702  
H  2.54899   -4.86479   -2.86585    0.206973   0.315577   -0.098525  
H  3.77086   -2.89102   -5.46328   -0.273044   0.144947    0.423759  
H  2.22608   -2.03924   -5.12614   -0.084082  -0.0247534  -0.404523  
H  3.75706   -1.31978   -4.62492    0.0371169  0.0255443  -0.117399  
H  3.69059   -3.44074   -0.860847  -0.194155   0.117256   -0.139194  
H  2.96901   -2.19891    1.0387     0.0302684 -0.0744688   0.27351   
H  1.57132   -0.0631448  1.81202   -0.356653   0.386261    0.959027  
H -0.0236619  1.62455   -0.176597   0.0277027 -0.365635   -0.748285  
H -2.24977    2.69262    0.919455  -0.0293231 -0.115874    0.0695692 
H -2.97972    3.93396    2.96248    0.0265209 -0.0992119  -0.105358  
H  0.714314   3.07813    4.86015    0.237901   0.0380622   0.189029  
H  1.49449    1.85269    2.83634   -0.152112   0.0984126   0.0821379 
H  0.881913   0.546693  -1.47456    0.282756  -0.430921   -0.181055  
H  1.55174   -0.722834  -3.43021    0.0879841  0.046179   -0.182351  
36
Energy=-232.927876722 Properties=species:S:1:pos:R:3:forces:R:3
C -6.96779    0.490527  -0.121252   -2.0378    -0.535168    1.1048   
N -6.00502   -0.301702  -0.781129   -1.94761   -0.698781   -0.566555 
C -6.51646   -1.24761   -1.75829     0.779268  -0.429801   -0.511247 
C -4.69813   -0.130933  -0.580846    2.92776    0.0866225  -0.0997962
C -3.88269   -1.1543    -0.00872211 -0.237601   0.749785   -1.56415  
C -2.5448    -0.921497   0.133478    1.01812   -0.33781     0.676664 
C -1.92154    0.308608  -0.151761    0.547246  -0.0328031  -0.0747327
C -0.492607   0.577522   0.0442609  -0.362691  -0.157121    0.0792611
C  0.374084  -0.185798   0.737099    0.512406  -0.294382   -0.425929 
C  1.83412   -0.0218415  0.806404   -1.62503    0.241489    0.585871 
C  2.47989    1.15474    0.413291   -0.815816   0.804797   -0.735168 
C  3.83353    1.2971     0.483875    0.578797  -0.721353    0.578925 
C  4.56908    0.187493   0.962911   -0.13237    0.874588   -0.614984 
N  5.9848     0.122855   0.875023   -0.266102   1.20723    -0.492603 
O  6.59925    1.09898    0.509903    0.0238427  0.786721   -0.116319 
O  6.50399   -0.922674   1.10809     0.887036  -1.74954     0.546784 
C  3.94039   -0.952541   1.38451    -0.821616  -0.751685    0.275124 
C  2.56212   -1.04041    1.40199     0.320005  -0.693495   -0.0726977
C -2.70764    1.28372   -0.76999    -0.0117975  0.331356   -0.13823  
C -4.04223    1.04187   -1.03003    -0.659668   0.661254    0.978765 
H -6.60829    1.20143    0.611866    0.610441   0.287454   -0.39152  
H -7.49039   -0.260882   0.523223   -0.434468   0.455533   -0.0682548
H -7.77456    0.965487  -0.732718    0.828883  -0.184301   -0.0165455
H -7.53421   -1.68868   -1.63489     0.950338   0.365604    0.637481 
H -6.54422   -0.679855  -2.67612    -0.351256   0.14382    -0.847648 
H -5.74337   -2.03188   -1.95707    -0.758847   0.325672    0.484174 
H -4.23631   -2.16664    0.0554483  -0.351241  -0.00515971  0.467451 
H -1.9491    -1.74606    0.547481   -0.108965   0.459438   -0.200841 
H -0.122434   1.49031   -0.420892   -0.228009  -0.175261    0.0655177
H  0.0369504 -1.11915    1.18002    -0.0651564  0.224589    0.0164907
H  1.86515    1.967     -0.0276555   0.559226  -0.583582    0.449671 
H  4.3365     2.20874    0.227524    0.142505   0.080864   -0.165532 
H  4.50792   -1.8178     1.65779     0.351952  -0.110056    0.27989  
H  2.10413   -1.9664     1.78606     0.1028     0.695377   -0.322974 
H -2.26219    2.2457    -1.07294    -0.224708  -0.61617     0.140957 
H -4.65024    1.87339   -1.42982     0.300128  -0.705726    0.0578976
36
Energy=-231.683042279 Properties=species:S:1:pos:R:3:forces:R:3
C -3.86341   -1.30881    -4.84559   1.34353     1.34055   -1.71619  
N -4.35851   -0.865221   -3.59942  -3.38289    -0.620039  -0.219993 
C -5.78993   -1.00213    -3.3668   -0.342989   -0.717174  -0.847374 
C -3.59862   -0.432006   -2.59338   1.79584     0.716691   2.46517  
C -3.68267    0.908323   -2.10758  -0.329342   -1.74884    0.382922 
C -2.89878    1.2711     -1.05009   1.01506     1.15787    1.27713  
C -1.92699    0.43768    -0.463585  0.779829   -2.38539    1.21042  
C -1.00814    0.546962    0.715053 -0.513278    2.62494   -0.280069 
C -0.141752  -0.246328    1.37377   0.934191   -1.67771   -0.706401 
C  0.990158   0.00937156  2.3038   -1.72575     1.38852   -1.02815  
C  1.70012   -0.903543    3.09022  -1.04055    -1.34843   -0.608797 
C  2.62676   -0.504234    4.00645   0.607132    1.2539    -0.115895 
C  2.83316    0.8889      4.14176  -0.227255   -0.917203   0.210596 
N  3.58899    1.4523      5.20366   0.840946   -1.32999    0.177285 
O  4.63016    0.923909    5.5206    0.527971   -0.524834  -0.137114 
O  3.13124    2.38631     5.78255  -0.849777    1.60287    0.520002 
C  2.16932    1.7853      3.34902  -0.536926    0.496023  -0.686165 
C  1.3103     1.35733     2.35574   0.232198    0.972789   0.575599 
C -1.89207   -0.889655   -0.897116 -0.402258   -0.736076  -0.815196 
C -2.74811   -1.32134    -1.89114   0.811531   -0.0889009 -1.18449  
H -2.98902   -1.94515    -4.79459   0.00437047 -0.685736   0.312487 
H -3.43449   -0.36021    -5.257    -0.024231   -0.37553   -0.639399 
H -4.55211   -1.6892     -5.64016   0.213953    0.16937    1.26584  
H -6.41283   -0.139742   -3.02936   1.03441    -0.482744   0.139418 
H -6.11691   -1.23513    -4.36896  -0.843649    0.0248674 -0.313335 
H -6.02065   -1.93368    -2.79126   0.126942    0.812134   0.206727 
H -4.51556    1.53527    -2.36687   0.168873    0.198585  -0.512164 
H -3.01775    2.30088    -0.68737   0.190329   -0.384322   0.0498111
H -1.08748    1.59072     1.01647   0.340174    0.124122   0.56161  
H -0.0185238 -1.28195     1.06834  -0.547972   -0.246373  -0.172968 
H  1.44589   -1.98031     3.00062   0.205592    0.777796   0.0661417
H  3.20906   -1.19526     4.58368  -0.0043272  -0.0920159  0.201091 
H  2.26296    2.83751     3.52082   0.333091    0.347709   0.0809832
H  0.829131   2.11817     1.71987   0.287128   -0.714309   0.397967 
H -1.19429   -1.60663    -0.433797 -0.636276    0.47424   -0.383293 
H -2.62098   -2.35071    -2.27219  -0.385618    0.592647   0.265803 
36
Energy=-231.763856321 Properties=species:S:1:pos:R:3:forces:R:3
C -6.31048  -1.28707    2.21406    1.13528    1.9422      1.49697  
N -5.41207  -2.02383    1.40681   -1.73266   -2.96695    -0.184225 
C -5.86783  -3.34309    0.984552  -1.1896    -0.291725    0.767895 
C -4.2533   -1.58053    0.918987   2.72848    1.29399    -1.48628  
C -3.00297  -2.14717    1.31286   -1.39171    0.117411   -1.40395  
C -1.85867  -1.66594    0.744194   1.785      0.566749   -0.248072 
C -1.81454  -0.567964  -0.136413  -1.0613     0.788753   -0.0410398
C -0.66605   0.149482  -0.731657   1.58911   -0.359191    0.376747 
C  0.104371  1.11376   -0.192716   0.0878797 -1.65464     1.6263   
C  1.50592   1.46156   -0.530429  -1.28598   -0.0373135  -1.66176  
C  2.70355   1.01147    0.0343646 -1.01304   -0.763607    1.37137  
C  3.9199    1.42917   -0.416876   0.0945708  0.689401   -1.0961   
C  3.9215    2.35919   -1.48308   -0.0156191  0.00968881  0.990053 
N  5.09382   3.06676   -1.86121   -0.280848  -0.337216   -1.05397  
O  5.01578   3.923     -2.71234   -0.368427   0.478952   -0.167184 
O  6.12692   2.71412   -1.38646    1.67821   -0.508915    1.11513  
C  2.7545    2.77442   -2.06478   -0.912621   0.196285   -0.342478 
C  1.53677   2.26198   -1.66205    0.31469    0.709679   -0.441994 
C -3.04115  -0.0585467 -0.568734  -0.235445   0.0305704  -0.129527 
C -4.22371  -0.594254  -0.0977761 -0.537212   0.639329    1.00581  
H -6.86038  -0.512539   1.69464   -0.714436  -0.0354722  -0.511801 
H -5.57569  -0.68826    2.80954   -0.647511  -0.00826382  0.292872 
H -6.97733  -1.77073    2.97019    0.703826  -0.310704   -1.06829  
H -5.17565  -4.14157    0.625541  -0.166657   1.36186     0.0193781
H -6.2676   -3.69226    1.92466   -0.401398  -1.03448     0.375564 
H -6.77215  -3.25069    0.331912   0.807386  -0.121119   -0.156753 
H -2.96427  -3.09303    1.82064   -0.11741    0.146963    0.551384 
H -0.922211 -2.15099    1.05065   -0.205064   0.357177   -0.244993 
H -0.369632 -0.276003  -1.68961    0.168351   0.0608266   0.039744 
H -0.150674  1.52861    0.778792  -0.330079  -0.155466    0.0927294
H  2.64654   0.342577   0.918352   0.0350976  0.429798   -0.714981 
H  4.84529   1.05824   -0.0221023  0.149538   0.0663217   0.149262 
H  2.76055   3.5455    -2.80696    0.252561   0.140032   -0.388982 
H  0.629465  2.60102   -2.18795    0.499163  -0.357005    0.528828 
H -3.07303   0.76164   -1.30487    0.0704007 -0.516491    0.433221 
H -5.16781  -0.0992273 -0.388598   0.507472  -0.567429    0.109126 
36
Energy=-231.913276204 Properties=species:S:1:pos:R:3:forces:R:3
C -4.86551   4.11807   0.468235  -3.12207     0.470747    0.0306139
N -4.56627   3.16959   1.47479   -1.48687     0.569459    0.141143 
C -5.34432   3.11227   2.70788    0.0983624   1.76805     0.408585 
C -3.62656   2.24952   1.25652    2.44784    -2.88481    -0.236954 
C -2.39177   2.24758   1.97404   -1.71928    -0.917193   -0.281248 
C -1.4909    1.25274   1.72286    1.71005    -1.07806    -0.149893 
C -1.65041   0.275962  0.721148  -0.909399   -0.33599    -1.36873  
C -0.799872 -0.835787  0.213156   1.51896     0.0578913   1.11787  
C -0.263387 -1.09653  -0.994335  -0.450209    0.78325     0.170999 
C  0.81577  -2.02933  -1.36172   -1.06118     0.0745939   0.2717   
C  0.77398  -3.38566  -1.02327   -1.05113    -0.0390265   0.959901 
C  1.8034   -4.23438  -1.30174    0.962389    0.213391   -0.877227 
C  2.93586  -3.67775  -1.94161   -0.58803    -0.515665    0.667453 
N  4.15704  -4.38811  -2.08414   -0.720251   -1.24757     0.315223 
O  4.13167  -5.59741  -2.10954   -0.409265   -0.608841   -0.0584889
O  5.16684  -3.75827  -2.10882    1.48141     1.1696     -0.209631 
C  2.96745  -2.35997  -2.30921   -0.283123    0.955929   -0.141835 
C  1.87426  -1.53937  -2.11119    0.339408    0.513415   -0.0108944
C -2.88395   0.241502  0.0667947 -0.467974    0.238574   -0.205169 
C -3.86228   1.16663   0.373792  -0.073372    1.01158    -0.760515 
H -4.27683   5.0185    0.346751   1.00899    -0.224818    0.145759 
H -5.82285   4.52286   0.883848   0.165223    0.201839   -0.86911  
H -5.13088   3.71074  -0.538747   0.492863    0.00222275  0.575938 
H -5.58106   2.17908   3.27241    0.270143    0.299934   -1.37719  
H -4.70394   3.69782   3.3502    -0.00888986  0.24886     1.3315   
H -6.24728   3.75982   2.5752     0.337201   -0.944464    0.110697 
H -2.27596   2.82966   2.86945    0.132168    0.518391   -0.222383 
H -0.568716  1.26995   2.31905   -0.222306   -0.195863   -0.353526 
H -0.490996 -1.44665   1.06052    0.3264     -0.239283   -0.135125 
H -0.528492 -0.47824  -1.84781   -0.089506    0.280216    0.19152  
H -0.103722 -3.75622  -0.453696   0.652199    0.28531    -0.497266 
H  1.76556  -5.28436  -1.0875     0.0998656  -0.162141    0.140217 
H  3.86139  -1.92751  -2.70833    0.309914   -0.0716465  -0.330631 
H  1.93682  -0.495476 -2.4592    -0.259951   -0.643368    0.348317 
H -3.09179  -0.537758 -0.684986   0.148543    0.461647    0.503785 
H -4.78462   1.16527  -0.234672   0.420885   -0.0161589   0.654598 
36
Energy=-231.974935418 Properties=species:S:1:pos:R:3:forces:R:3
C -5.27118   -2.35732   -3.19541    1.86806    -1.74125    1.52267  
N -4.76751   -1.0343    -3.14249   -2.90222     0.671599  -1.6309   
C -5.56047   -0.0532981 -3.87602   -0.405237   -0.540711  -1.55157  
C -3.73718   -0.607062  -2.41234    2.34838     1.12867    1.97725  
C -2.52989   -0.137494  -3.01359   -1.57852     0.506745   0.947408 
C -1.53       0.318537  -2.20327    1.78832     0.615536   0.667287 
C -1.56445    0.262133  -0.79664   -0.911525   -0.386143   1.9267   
C -0.627582   0.646738   0.301117   1.27845     0.55676   -1.98821  
C -0.274862   0.0974474  1.47913    0.240978   -0.45544   -0.949359 
C  0.941991   0.410736   2.24533   -1.78263     0.665619  -0.170022 
C  1.97736    1.22073    1.76801   -0.235789    0.165703  -1.40326  
C  3.07204    1.51834    2.52345   -0.00238845 -0.244357   1.11764  
C  3.12607    0.955736   3.82048    0.387102    0.352462  -0.966585 
N  4.30107    1.00133    4.61638    0.449821    0.650616  -1.01939  
O  5.25638    1.632      4.22483    0.243434    0.542049  -0.467223 
O  4.31348    0.356312   5.61679   -0.0458153  -0.959819   1.7399   
C  2.09899    0.193535   4.30712   -0.93524    -0.558097   0.110151 
C  0.952086  -0.0123749  3.56558    0.218088   -0.666263   0.462796 
C -2.76886   -0.136578  -0.212326  -0.729618   -0.405005  -0.0592979
C -3.84074   -0.500847  -1.00329   -0.143122   -1.32975   -0.0955474
H -6.08136   -2.57051   -2.50968   -0.843473    0.204646  -0.0285375
H -4.41032   -2.87738   -2.70395   -0.472654   -0.448933  -0.411174 
H -5.44126   -2.90999   -4.15247    0.128904    1.19605    0.298787 
H -5.54887    1.04579   -3.68249    0.186905   -1.17875    0.707876 
H -5.13673   -0.189765  -4.85956   -0.178136    0.661055  -1.21744  
H -6.60258   -0.447233  -3.98129    0.592951    0.607242   0.52852  
H -2.49759    0.11285   -4.05775    0.0848694  -0.529495  -0.235589 
H -0.631955   0.700469  -2.70705   -0.19889    -0.112341   0.388071 
H -0.0666469  1.50889   -0.0575231  0.357919    0.0574296  0.316323 
H -0.795921  -0.784907   1.84096   -0.0663102   0.161972  -0.0301826
H  1.92371    1.57373    0.717011   0.0537869  -0.2141     0.868337 
H  3.85094    2.1734     2.1858     0.221781   -0.0204533 -0.0717519
H  2.18911   -0.302319   5.25129    0.108502    0.111547   0.446575 
H  0.138475  -0.602525   4.01779    0.434871    0.411509  -0.500136 
H -2.87793   -0.14344    0.884795   0.0432528   0.073432  -0.745121 
H -4.74011   -0.902552  -0.502577   0.395197    0.45027   -0.484991 
36
Energy=-232.441996859 Properties=species:S:1:pos:R:3:forces:R:3
C -6.68961  -1.26103    1.34622    2.1157     0.546279   2.49774  
N -6.01805  -0.717774   0.219938  -3.54584   -0.910923  -1.8357   
C -6.86716  -0.501082  -0.941162  -0.359165   0.537701  -0.12807  
C -4.72011  -0.423987   0.14059    3.17508    0.647699  -0.241229 
C -3.82991  -1.16087   -0.698517  -0.919313   1.64273    0.156275 
C -2.51996  -0.780018  -0.756436   1.5867    -0.273931  -0.102583 
C -1.95556   0.234712   0.0402665 -0.16623    0.0638051  0.302976 
C -0.537856  0.618544   0.118639   0.576641  -0.377016  -0.509018 
C  0.512539 -0.21096    0.268398  -0.168192  -0.152542  -0.449482 
C  1.94437   0.0926366  0.116102  -1.01554   -0.0930264  0.759082 
C  2.49393   1.30954    0.532065  -1.12377    0.803114   0.235416 
C  3.81248   1.60699    0.357248   0.921961  -0.899297  -0.255298 
C  4.60921   0.628829  -0.283184  -0.792193   1.01953   -0.295708 
N  5.9177    0.92935   -0.74713    0.228175  -0.625927  -0.395579 
O  6.2211    0.680495  -1.89155   -0.509274  -0.150483  -0.436582 
O  6.6946    1.33645    0.0576791  1.12175    1.06091    1.4231   
C  4.08593  -0.578671  -0.658404  -0.476163  -0.619993  -0.288003 
C  2.77228  -0.90239   -0.380552   0.0105805 -0.395656  -0.400452 
C -2.83906   0.99445    0.810465  -0.0345692  0.323212   0.0158287
C -4.18989   0.707235   0.80889   -0.406678  -0.764447   1.0074   
H -7.57382  -0.7349     1.68305   -0.54115    0.0899865 -0.541043 
H -5.93108  -0.948059   2.10764   -0.511658  -0.681254   0.459386 
H -6.82958  -2.35908    1.50445    0.0895175  0.575007  -0.904588 
H -7.05154  -1.32895   -1.66657    0.631415   0.386725   0.413961 
H -7.8177   -0.294614  -0.472791  -0.751331   0.0308728 -0.182003 
H -6.6147    0.458413  -1.45875    0.241061  -0.956408   0.105298 
H -4.20934  -1.80963   -1.46606   -0.155035  -0.467385   0.292578 
H -1.87681  -1.35265   -1.43805   -0.0322125  0.365875   0.337004 
H -0.343104  1.67961   -0.0323176 -0.0784026 -0.124397   0.148139 
H  0.345232 -1.27843    0.384511  -0.246575   0.0966948 -0.0490902
H  1.81116   2.07355    0.958915   0.567085  -0.630725  -0.25372  
H  4.25508   2.51732    0.71105    0.0744044  0.209614  -0.0727158
H  4.67173  -1.27389   -1.22315    0.408442  -0.207117  -0.0243175
H  2.40982  -1.90213   -0.670144   0.0285668  0.729598   0.2627   
H -2.46591   1.84177    1.40914   -0.191677  -0.504449  -0.404158 
H -4.83873   1.26802    1.50565    0.247898  -0.294386  -0.647534 
36
Energy=-231.414496157 Properties=species:S:1:pos:R:3:forces:R:3
C -4.17607   -4.17085   -2.54552   0.56579   -0.419148   3.64496  
N -3.9561    -2.80797   -2.88004  -3.29646   -2.03866   -3.10601  
C -4.82073   -2.38495   -3.97106   1.47182    1.11861   -1.18855  
C -3.09259   -1.9893    -2.27891   1.83501    2.12317    1.29726  
C -1.91104   -1.52631   -2.934    -1.69775    0.41022    0.683407 
C -1.09089   -0.660688  -2.26885   1.67971    1.10311    0.598294 
C -1.27539   -0.268048  -0.929166 -1.65609    0.815947   1.90256  
C -0.58542    0.672955   0.010027  1.78937   -0.183962  -1.69135  
C -0.676881   1.00649    1.31165   0.218656  -2.13862   -0.57611  
C  0.380295   1.63061    2.13645  -0.509876   1.042     -1.36954  
C  1.61907    1.09738    2.5066   -0.565323  -1.57768   -0.668    
C  2.5256     1.80786    3.23531  -0.110852   1.40287    0.224663 
C  2.15203    3.11732    3.61934  -0.174501  -1.24441    0.381615 
N  2.89422    3.84473    4.58774  -0.361647   0.735042   0.0617042
O  2.31423    4.41434    5.48375  -0.638547  -0.182894   0.104914 
O  4.06812    3.93512    4.41221   2.04883   -0.258602  -0.230319 
C  0.957372   3.65828    3.22839  -0.7544     0.26059   -0.097147 
C  0.0959795  2.9609     2.40418  -0.20491    0.464254   0.55982  
C -2.46302   -0.670081  -0.313622 -0.829839  -0.658289  -0.144541 
C -3.37006   -1.45728   -0.995404  0.0637985 -1.36555    0.387553 
H -5.17423   -4.5671    -2.68238  -0.112983   0.287003  -0.722182 
H -4.13764   -4.02071   -1.43689   0.120456  -1.29871    0.13525  
H -3.42692   -4.97281   -2.75995  -0.235934   0.873341  -0.537655 
H -5.89967   -2.66359   -4.03286   1.11284   -0.414712   0.583186 
H -4.79132   -1.30712   -3.91663  -0.307411   0.661177  -0.141523 
H -4.27539   -2.61564   -4.92062  -0.871118  -0.205941   0.0691682
H -1.79936   -1.62277   -3.99805   0.186524  -0.544514  -0.0471565
H -0.210584  -0.304094  -2.82026  -0.232068   0.0273958  0.368698 
H  0.227255   1.09754   -0.578078  0.47187    0.346675   0.485181 
H -1.4574     0.568126   1.92777  -0.086668   0.122849  -0.0264893
H  1.83223    0.0394519  2.24692  -0.141185   0.823987   0.110892 
H  3.49566    1.42689    3.48755   0.101329  -0.10811    0.175958 
H  0.644442   4.61218    3.59932   0.159999   0.455669   0.0844673
H -0.836499   3.45569    2.08733   0.582417  -0.54044    0.0936183
H -2.69329   -0.344261   0.714206  0.0379268 -0.236241  -0.834992 
H -4.2483    -1.83348   -0.44032   0.341212   0.342573  -0.5716   
36
Energy=-232.42665682 Properties=species:S:1:pos:R:3:forces:R:3
C  4.38302  -1.15194    1.14325    0.275546   -2.47013     0.535078 
N  3.40784  -0.236831   1.59514    1.80838     1.74369     1.82094  
C  3.82163   0.70836    2.62052    0.495866    0.477322   -0.276642 
C  2.18163  -0.143586   1.08043   -2.71564     0.407202   -1.23518  
C  1.01467  -0.414238   1.85793    0.906647    1.37945    -0.687317 
C -0.210123 -0.263279   1.27357   -1.29184    -0.393745   -0.021578 
C -0.404695  0.0439933 -0.086831  -0.356062    0.00556254 -0.166684 
C -1.71109   0.13934   -0.748431  -0.387844    0.0150864   0.214229 
C -2.85436  -0.440278  -0.335134  -1.22961    -0.484686    1.82377  
C -4.29042  -0.237809  -0.665188   2.12787     0.840316   -0.848766 
C -5.39876  -0.992929  -0.268595   0.985844   -1.11641     0.905589 
C -6.64714  -0.764195  -0.765397  -0.176924    1.00634    -0.668166 
C -6.77521   0.271037  -1.72124   -0.0485468  -0.885978    0.092339 
N -7.94649   0.439835  -2.50701   -0.158238    1.00863     0.859666 
O -8.18389   1.53249   -2.96899    0.361172    0.598721   -0.375715 
O -8.69461  -0.481515  -2.59895   -1.04429    -1.789      -0.189936 
C -5.70197   1.03809   -2.08519    0.914956    0.621702    0.018114 
C -4.46616   0.858868  -1.49501   -0.479938    0.533362   -0.93881  
C  0.733869  0.370546  -0.827116   0.112712    0.183527   -0.292525 
C  1.98248   0.335295  -0.238068   0.522311   -1.15141    -0.379316 
H  4.3197   -1.4255     0.0976699 -0.00399512  0.543429   -0.477889 
H  4.05727  -2.09613    1.6487     0.717573   -0.246889   -0.140162 
H  5.45664  -1.02148    1.42729   -1.05499     0.558586   -0.220339 
H  3.70515   0.453848   3.70091   -0.456801   -0.0557021  -0.785232 
H  4.88414   0.767377   2.43851    0.618893    0.266356    0.377684 
H  3.45784   1.7421     2.39403   -0.236945   -0.860659    0.39911  
H  1.06834  -0.465008   2.92962    0.221628   -0.513618    0.0996604
H -1.08145  -0.450078   1.91548    0.229867    0.13367    -0.432904 
H -1.73728   0.755174  -1.64657    0.209415   -0.212112    0.107415 
H -2.86144  -1.02992    0.577689   0.708667   -0.317401    0.0189137
H -5.23171  -1.84328    0.42502   -0.142783    0.655394   -0.461829 
H -7.51203  -1.30629   -0.436927  -0.113293   -0.179144   -0.0715448
H -5.78858   1.7559    -2.87429   -0.313339    0.355006   -0.161884 
H -3.64336   1.52752   -1.79605   -0.538062   -0.601421    0.317544 
H  0.640705  0.678472  -1.88169    0.0141659  -0.141207    0.651505 
H  2.86357   0.504835  -0.882951  -0.482377    0.0861644   0.590853 
36
Energy=-231.540794456 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63901   -1.07051   -0.713546  -1.33717   -1.70439    2.58599  
N -6.05998    0.110448  -0.181426  -0.579552   1.60119   -0.448267 
C -6.89094    1.18017    0.358365  -1.44603   -0.835141  -0.632672 
C -4.7377     0.278534  -0.158354   3.63755    0.69045    0.218247 
C -4.08309    1.22689   -1.00196   -0.378683  -0.451142   1.81686  
C -2.72916    1.36978   -0.897975   1.9925     0.495148  -0.37732  
C -1.90961    0.566371  -0.0819818  0.177423  -1.53205    1.6387   
C -0.443416   0.484085   0.189736   0.347086   1.52319   -1.64389  
C  0.430249  -0.526393   0.361425  -1.35973    0.0740199 -1.72819  
C  1.88951   -0.471017   0.130998  -0.553725   1.05629    1.43022  
C  2.56303   -0.195823  -1.06338   -1.51486   -0.100278  -0.878693 
C  3.92247   -0.123601  -1.12901    0.746485  -0.0273275  1.05839  
C  4.63387   -0.355738   0.0717205 -0.377844  -0.532061  -0.771166 
N  6.03781   -0.572099   0.0830281  0.0175393  0.782092   0.840502 
O  6.57688   -0.886983   1.11934   -0.0941238 -0.38638    0.480366 
O  6.63879   -0.337312  -0.91733    0.878223   0.146366  -1.86766  
C  3.97965   -0.588054   1.251     -0.607602  -0.176668   0.754649 
C  2.60049   -0.555688   1.31823    0.506692  -0.502742   0.429482 
C -2.55751   -0.314133   0.787464  -0.68649   -0.384259   0.164589 
C -3.93545   -0.406354   0.787561  -0.51193   -1.05016   -0.69287  
H -7.4094    -1.03373   -1.47329    0.28791    0.739124  -0.756923 
H -7.22688   -1.34854    0.197598  -0.347667  -1.10876   -0.440727 
H -5.96822   -1.94362   -0.908647  -0.0983241  1.27635    0.0691616
H -6.56987    2.24888    0.377268   0.515992  -1.32229    0.0436013
H -7.7122     1.1254    -0.340249  -0.961158   0.654744  -0.215404 
H -7.34969    0.865315   1.32928    0.666281   0.384205  -0.184234 
H -4.64266    1.99596   -1.50136   -0.195112  -0.289604  -0.479115 
H -2.26987    2.13219   -1.54135    0.0807647 -0.324473   0.293756 
H -0.0534557  1.49751    0.103236   0.595543  -0.0656504 -0.130145 
H  0.0684664 -1.54976    0.414523  -0.133004   0.0313352  0.104919 
H  1.96305   -0.0981222 -1.99212    0.424193   0.0262717  0.731952 
H  4.44856    0.130024  -2.02828    0.112576  -0.116292  -0.165305 
H  4.525     -0.853011   2.13295    0.398624   0.141941   0.245569 
H  2.12309   -0.711914   2.29926    0.106841   0.118269  -0.781627 
H -1.97335   -0.92671    1.49396   -0.402121   0.46184   -0.424979 
H -4.40177   -1.18365    1.41948    0.092887   0.70683   -0.287776 
36
Energy=-231.81381742 Properties=species:S:1:pos:R:3:forces:R:3
C -6.91364   0.865112   -0.659378   -1.80815   -1.13139   -2.66256  
N -6.07467  -0.161879   -0.160903   -2.16813   -0.684718  -0.160663 
C -6.66264  -1.46229     0.137293   -0.537938   0.718468   1.57075  
C -4.76248   0.0439968  -0.0468745   3.71709   -0.0367216  0.477493 
C -4.12234   0.143077    1.2259     -0.322514  -0.901726  -1.58714  
C -2.76883   0.318641    1.26538     1.46708    0.427998   0.544699 
C -1.96337   0.51461     0.127049   -0.171522  -1.64863   -0.0323782
C -0.482834  0.559714    0.100317    1.15854    0.5789     0.722869 
C  0.463595 -0.345965    0.41313    -0.97301   -0.778091   0.124626 
C  1.94396  -0.356071    0.333701   -0.835838   0.942675  -0.626903 
C  2.81556  -0.591522    1.40177    -1.31261   -0.250548   1.01695  
C  4.16417  -0.432341    1.28558     0.65507   -0.0298838 -1.28011  
C  4.65115   0.00024764  0.029618   -0.494279   0.477993   1.12115  
N  5.99026   0.446129   -0.130741    0.066054   0.281752  -0.743631 
O  6.2102    1.49594    -0.690389   -0.522279   0.413063  -0.0903615
O  6.8518   -0.296409    0.220558    1.34363   -1.22288    0.99629  
C  3.80748   0.195869   -1.02992    -0.495789   0.0496579 -0.558609 
C  2.45628  -0.0693806  -0.922292    0.121492   0.462129  -0.459305 
C -2.58045   0.353268   -1.1156      0.174373   0.163104  -0.229624 
C -3.92901   0.065639   -1.19242    -0.801876   1.18165   -0.1201   
H -7.5226    1.47377    -0.00303669  0.570943   0.304447   0.901423 
H -7.68193   0.215374   -1.14993    -0.156488   0.925315  -0.393227 
H -6.50137   1.50369    -1.4795      0.116768  -0.436536   0.814435 
H -6.59649  -2.36084    -0.521348    0.0481443  1.17258   -0.297936 
H -6.14979  -1.72124     1.05133     0.183717  -0.740664   0.475547 
H -7.71263  -1.26618     0.470948    0.579966  -0.465139  -0.584374 
H -4.62333  -0.180633    2.11932    -0.345016   0.481053   0.144231 
H -2.31247   0.357364    2.26358     0.0861304 -0.0211648 -0.491841 
H -0.169204  1.57363    -0.14504     0.353902  -0.0430585 -0.104442 
H  0.178751 -1.37273     0.626636   -0.621792   0.0191393  0.341458 
H  2.37709  -0.854272    2.38706     0.33081    0.186439  -0.749692 
H  4.84646  -0.65196     2.0831      0.107276   0.119705   0.170887 
H  4.17217   0.610357   -1.94678     0.341552  -0.0215835 -0.314516 
H  1.8257    0.0684959  -1.81564     0.227242  -0.106789   0.76921  
H -1.98998   0.43447    -2.04316    -0.285241  -0.125172   0.591    
H -4.39687   0.0431363  -2.1932      0.202679  -0.261372   0.704389 
36
Energy=-232.933965366 Properties=species:S:1:pos:R:3:forces:R:3
C  6.37453   -1.94507   -0.171304    0.795961  -0.179987    0.300455  
N  5.2945    -2.48977    0.588463    1.53377   -1.42581     0.473471  
C  5.55433   -3.74887    1.3008     -1.16599    0.605221   -0.15111   
C  4.03716   -1.93854    0.581032   -0.87839   -1.29125    -0.824677  
C  3.84359   -0.676181   1.12954    -0.785616  -0.634228    0.214605  
C  2.61964   -0.081043   1.01556    -0.783232  -0.167902   -1.06481   
C  1.57376   -0.700567   0.288915   -0.621512   1.25985     0.565781  
C  0.292438  -0.0766981 -0.0755199   0.833341  -1.23685     0.376429  
C  0.0565595  1.22792   -0.182504   -0.651727  -0.226612   -0.105632  
C -1.2062     1.87619   -0.429238    0.845943   0.234622    0.339275  
C -2.40209    1.21326   -0.561716   -0.742464  -0.508475   -0.207851  
C -3.56609    1.87523   -0.872011    0.417508   0.857154    0.275583  
C -3.6174     3.27781   -0.908703    1.6029    -0.181484    0.0407287 
N -4.8183     3.96969   -1.17207     0.331158   1.2273     -0.467247  
O -5.84659    3.34488   -1.0455     -0.547305   0.0272987  -0.059526  
O -4.73985    5.15914   -1.5184     -0.172633  -1.36007     0.465345  
C -2.40223    3.97839   -0.728116   -0.458413  -1.44454     0.105094  
C -1.24361    3.25836   -0.482897    0.144184   1.73801    -0.66722   
C  1.72345   -2.02522   -0.0617325   0.408449  -0.613955   -0.656295  
C  2.93296   -2.66581   -0.00388347  1.35881    1.69092     0.672389  
H  6.22313   -2.14448   -1.22484     0.209299  -0.202093   -0.500295  
H  7.38532   -2.29926    0.152643   -0.970325  -0.142362   -0.181281  
H  6.4204    -0.893558  -0.0462141  -0.0906232  1.29571     0.0483111 
H  4.64934   -4.34354    1.17862     0.107625  -0.466041   -0.00496918
H  6.43305   -4.31392    0.950077   -0.447175   0.587161    0.226846  
H  5.57336   -3.46986    2.36603     0.582646  -0.464434   -0.0626921 
H  4.52949   -0.237657   1.81529     0.791688   0.17819    -0.144573  
H  2.53299    0.896643   1.4154     -0.470479   0.672928    0.232654  
H -0.435574  -0.829943  -0.326813   -0.409346   0.0795341   0.113789  
H  0.902584   1.8385    -0.105564    0.889886   1.0934      0.349511  
H -2.39189    0.150007  -0.439436   -0.231167  -0.362911   -0.19011   
H -4.42997    1.33873   -1.12209    -1.09203   -0.625425   -0.0377966 
H -2.40709    5.03189   -0.786027    0.0334658  0.818669    0.00499661
H -0.320909   3.84441   -0.459471   -0.196834  -0.331392    0.231404  
H  0.947926  -2.55661   -0.574385   -0.523747  -0.00168354 -0.0985855 
H  3.04605   -3.55896   -0.580248    0.352379  -0.49846     0.388     
36
Energy=-231.37169043 Properties=species:S:1:pos:R:3:forces:R:3
C  6.50507    0.95492   -0.0193745  0.44313     0.111218  -0.626722 
N  5.99152   -0.317351  -0.417128   0.671119   -1.12848   -0.237255 
C  6.86196   -1.33177   -1.03696    0.250461    2.01335   -0.387289 
C  4.65828   -0.626971  -0.310246  -0.937243   -0.126578  -1.59847  
C  4.08138   -0.728056   0.950248  -0.185297   -1.1206    -0.747734 
C  2.73287   -0.918773   1.05215   -0.711013    0.343033  -0.956797 
C  1.91194   -0.943795  -0.101605  -0.595137    2.91014    1.93077  
C  0.442035  -0.453328   0.124441   1.05759    -3.10564   -1.27915  
C -0.337904   0.622673   0.179406   1.46135    -0.936542   0.259603 
C -1.76821    0.7016     0.353618   0.00660767  0.323667  -0.435352 
C -2.50943   -0.129578   1.15793   -0.0170924  -0.588946   0.208528 
C -3.88362   -0.0981893  1.16016   -0.375185    1.14659   -0.525803 
C -4.58948    0.894222   0.461531   2.15915    -0.0321695 -0.625429 
N -5.9974     0.975653   0.49893   -1.52823    -0.684669  -1.13426  
O -6.48949    1.47667    1.48413   -0.145021   -0.0329796 -0.0298841
O -6.63078    0.522099  -0.467508   0.931631    0.733566   1.34168  
C -3.83776    1.78821   -0.335814  -0.0303182  -1.21148    1.18391  
C -2.45683    1.67114   -0.353814  -0.54388     0.792735  -1.17584  
C  2.52476   -1.04946   -1.33178   -0.541335    0.568627  -0.481617 
C  3.86665   -0.833005  -1.50238    0.87444     0.345697   2.3697   
H  5.69564    1.62901    0.231753  -0.162417    0.0464044 -0.215345 
H  7.18256    1.42229   -0.777434  -0.725988   -0.271456   0.0355685
H  7.11649    0.851964   0.840268   0.763583   -0.0682675  1.27617  
H  7.85651   -0.953693  -0.801443   0.309155   -0.484279   0.026172 
H  6.76655   -2.3818    -0.716353  -0.411512    0.745961  -0.0775379
H  6.73778   -1.16048   -2.11778    0.151918   -0.913046  -0.0460795
H  4.6562    -0.877236   1.83361    0.586846    0.525843   0.292    
H  2.3352    -0.95037    2.03404   -0.692195    0.0219098  0.54578  
H  0.0606704 -1.45146   -0.0127744 -1.72206    -0.26895    0.54752  
H  0.164484   1.53762    0.108984   0.525114    1.47517   -0.0271372
H -1.97594   -0.827195   1.76971    0.00347917 -0.457978   0.138371 
H -4.42954   -0.840412   1.6579    -0.595782   -0.736024   0.825962 
H -4.3466     2.52137   -0.898652  -0.295814    0.621702  -0.456638 
H -1.93871    2.31622   -1.06852    0.0318536  -0.150115   0.416528 
H  1.95313   -1.11527   -2.23486   -0.562696   -0.0135403 -0.215034 
H  4.20881   -0.611981  -2.4907     0.550778   -0.39387   -0.118888 
36
Energy=-230.775780258 Properties=species:S:1:pos:R:3:forces:R:3
C  5.22916  -3.83265    1.1876    0.245103  -0.486291    0.42643   
N  5.04365  -2.47492    1.59091   1.24021   -0.713663    1.68894   
C  5.91707  -1.966      2.65788  -0.938675   0.628623   -0.764032  
C  4.02585  -1.69926    1.09366  -1.10161    0.376961    1.41205   
C  4.03036  -1.35015   -0.251692 -0.276264   0.779952    1.00408   
C  2.95895  -0.679858  -0.769401 -2.43111    0.458873    0.131501  
C  1.82111  -0.40077    0.026283 -2.09472    0.103563    1.59601   
C  0.294996  0.0622779  0.105874  1.88351   -0.01519    -4.28752   
C  0.128519  1.12426   -0.677442 -0.209537   1.05168     0.0867638 
C -1.00458   1.91167   -1.14667  -0.992851  -1.61598     0.294219  
C -1.25513   3.26178   -1.10655   0.521968   0.309187    0.272668  
C -2.48479   3.77985   -1.43658  -0.642878  -0.987479   -0.653842  
C -3.49197   2.96958   -1.98453   1.81675   -1.20646     0.573418  
N -4.74251   3.49647   -2.37037  -0.882127   0.649194   -1.6608    
O -5.56757   3.65346   -1.49951  -0.113688   0.101114   -0.0753013 
O -4.90973   3.75788   -3.57228   0.259524  -0.432406    1.75647   
C -3.23317   1.58225   -2.07614   0.506511   1.60105     0.0456055 
C -1.99871   1.1024    -1.66767  -1.63347   -0.912422   -0.0582316 
C  1.92608  -0.569264   1.39034   1.27859   -1.27303     1.25886   
C  2.95763  -1.26362    1.96513   1.39917   -0.783848   -1.59548   
H  4.27557  -4.28726    0.949628 -0.255189  -0.236069    0.116681  
H  5.78279  -4.45365    1.93589  -0.723416   0.639338   -0.175291  
H  5.83419  -3.88049    0.318654  0.748399  -0.157447   -1.2884    
H  5.30231  -1.27562    3.23494   0.113954  -0.0189915   0.410486  
H  6.35036  -2.73489    3.31781  -0.198063   0.341121   -0.618557  
H  6.65048  -1.33097    2.13655   0.471912  -0.36879     0.515508  
H  4.90936  -1.38759   -0.850827  0.388516  -0.64309    -0.189635  
H  2.99213  -0.470573  -1.80784  -0.339016   0.312377   -0.798243  
H -0.514949 -0.581237   0.406549  0.470332   0.00636446  0.488497  
H  1.01167   1.53729   -1.05683   1.4514     0.689238   -0.41171   
H -0.460309  3.90067   -0.781497  0.0987931  0.411891    0.316761  
H -2.70252   4.78708   -1.25017  -0.104646   1.24377    -0.00134605
H -3.98666   0.946276  -2.45169  -0.527148  -0.569699   -0.327132  
H -1.89543   0.0139839 -1.66018   0.209452   0.417169   -0.106618  
H  1.11203  -0.333489   2.04483  -0.280023   0.234303    0.182433  
H  2.81252  -1.62941    2.95903   0.640334   0.0650841   0.434752  
36
Energy=-230.041093918 Properties=species:S:1:pos:R:3:forces:R:3
C -1.00152    2.02418    4.57766  -0.637086   0.255838  0.112255  
N -0.0989994  2.74438    3.73665  -1.22537    1.48798   0.18071   
C -0.114871   4.21151    3.82554   0.807586  -0.938052 -0.41779   
C  0.671651   2.11586    2.79014  -0.648907   0.666648 -1.54195   
C  1.67045    1.23928    3.19743   0.503044   0.954829 -0.92141   
C  2.35581    0.52649    2.25539  -0.372954  -0.970651 -1.6097    
C  2.01512    0.61687    0.88373  -2.62259   -2.78392  -1.68892   
C  1.66113   -0.726868  -0.225375  4.37269    2.2701    2.24163   
C  1.22503   -0.764877  -1.48135   0.125492   1.80895   0.00107992
C  1.59795   -1.50902   -2.67795   0.357352  -1.83205   2.10681   
C  1.96284   -1.11244   -3.94158  -0.301733   0.793116 -0.168941  
C  2.27153   -2.02206   -4.92478   0.0165981 -0.893187  0.725883  
C  2.38503   -3.39187   -4.63849  -0.702099   0.82467   1.22539   
N  2.74907   -4.33667   -5.62093   0.120498   0.672199 -1.36539   
O  2.9278    -5.47544   -5.25346   0.0893514 -0.362912 -0.203038  
O  2.87088   -3.93227   -6.78819  -0.109433  -0.589654  1.32016   
C  2.05744   -3.81222   -3.32851   0.266993   1.1854   -0.762327  
C  1.68832   -2.85979   -2.3917   -0.231758  -2.24275  -0.176778  
C  1.17353    1.63507    0.489947 -0.870228   0.488495  0.0784157 
C  0.432498   2.36015    1.38535   0.799398  -0.586689  1.95976   
H -1.2476     1.06719    4.13466  -0.210107  -0.110107 -0.17894   
H -1.93345    2.59112    4.82702   0.555109  -0.261278 -0.673835  
H -0.556487   1.83703    5.52124   0.601644  -0.381898  1.30101   
H  0.336663   4.57081    2.90111  -0.211286   0.243272 -0.0809408 
H -1.10802    4.66736    3.96803   0.484364  -0.395815  0.126485  
H  0.620914   4.43982    4.61257  -0.588931   0.510222  0.182492  
H  2.07521    1.24873    4.18185  -0.377958  -0.129669  0.654625  
H  3.08032   -0.156924   2.61773   0.552584  -0.723724 -0.069844  
H  2.51449   -1.28664    0.119548 -0.147656  -1.26     -0.382101  
H  0.525807  -0.027373  -1.72967  -1.07392    1.46983  -0.4086    
H  1.97362   -0.0614912 -4.14397  -0.0868982  0.376622 -0.344302  
H  2.39302   -1.70903   -5.9167    0.419229   0.4156   -1.09385   
H  2.10052   -4.84067   -3.09682   0.0475629 -0.804342  0.2238    
H  1.34339   -3.25256   -1.43142   0.283543   0.339117 -0.212021  
H  0.915477   1.77751   -0.539493  0.0732316 -0.164302 -0.438143  
H -0.415773   2.89035    1.00848  -0.057361   0.668119  0.298301  
36
Energy=-231.104103037 Properties=species:S:1:pos:R:3:forces:R:3
C  2.94894  -3.01831  -4.11371    0.529683  -0.553281  -0.396293  
N  2.38074  -3.61395  -2.94633    0.404201  -1.63828   -1.42211   
C  2.04377  -5.04211  -3.03076   -0.411698   0.86525    0.973618  
C  2.06439  -2.8865   -1.82581   -1.78655   -0.110944   0.127052  
C  3.08336  -2.30113  -1.08358   -0.763101  -0.828025   0.762214  
C  2.7607   -1.48164  -0.0397605 -1.1157     0.508731   0.00700462
C  1.41019  -1.16764   0.248757   1.67779    3.14874   -1.46758   
C  1.17482   0.288378  0.846973  -0.974774  -3.08612    1.48226   
C  0.849387  1.54529   0.558257  -0.556863  -2.18356   -0.86811   
C  0.352889  2.63686   1.37749    1.40013   -0.395743   1.45529   
C -0.93643   2.98721   1.69701   -0.419605  -0.263532  -0.477624  
C -1.214     4.0494    2.52411    1.08835    0.252951   0.528099  
C -0.191042  4.72454   3.20889    0.614063  -1.18612   -1.24061   
N -0.459487  5.78703   4.09739   -1.34175   -0.0147584  0.993378  
O  0.317089  6.71476   4.10245    0.0750729  0.189169   0.201432  
O -1.46751   5.69162   4.81549    1.23122    0.196844  -0.981672  
C  1.1417    4.34503   2.92636   -1.50749   -0.204166  -0.289494  
C  1.3687    3.30973   2.03327    1.1939     1.36732    0.397224  
C  0.425685 -1.91512  -0.361225  -0.620159   0.704493  -0.221491  
C  0.681644 -2.7262   -1.43513    2.5131     0.0824279 -0.249292  
H  2.16698  -2.58419  -4.72422   -0.256817   0.0736377 -0.569449  
H  3.58003  -3.71352  -4.72239   -0.749386   0.173903   0.509796  
H  3.61528  -2.23981  -3.84289    0.627173   1.0002     0.409105  
H  1.03344  -5.12231  -2.63032   -0.2727    -0.42317   -0.220369  
H  2.08906  -5.47527  -4.04306    0.205571   0.431311   0.649085  
H  2.68863  -5.53166  -2.28415    0.0504383 -0.445714  -0.584116  
H  4.09644  -2.62127  -1.14818    0.477777   0.0143179 -0.689214  
H  3.57158  -1.02863   0.470633   0.311904   0.604251   0.555363  
H  1.05654  -0.140723  1.828     -0.0373878  1.23777    1.40646   
H  0.81963   1.7715   -0.462739   0.144322   0.515834  -1.65016   
H -1.72598   2.41547   1.25508   -0.453058   0.0109988 -0.195132  
H -2.19655   4.39609   2.62934   -1.18825    0.215857   0.327069  
H  1.93059   4.8603    3.40111    0.656173   0.346693   0.389954  
H  2.41582   3.13341   1.77284   -0.393396  -0.264667   0.143698  
H -0.610791 -1.75041  -0.148584  -0.377298   0.340064   0.311712  
H -0.147467 -3.01072  -2.04695    0.025103  -0.682689  -0.107104  
36
Energy=-229.917362918 Properties=species:S:1:pos:R:3:forces:R:3
C  6.60096  -1.82705   -0.358738   0.726876   0.0331101  -0.499685 
N  5.54883  -1.70875   -1.31763    0.335204  -0.563129   -1.75244  
C  5.82705  -1.80501   -2.7613     1.23389    0.938376    1.21988  
C  4.2556   -1.42694   -0.952974  -0.5715     1.58525    -0.338781 
C  3.5385   -2.35861   -0.211601  -0.565973   0.686614   -1.16818  
C  2.29636  -2.02854    0.250307  -1.49397    1.86928     0.97595  
C  1.76372  -0.732563   0.0443277 -0.463093   3.16139     0.556171 
C  0.859712  0.620496   0.584366  -0.540183  -5.51169     1.48746  
C -0.364041  0.582114   0.0646908  0.202999   0.0101396   1.18777  
C -1.58818   1.11172    0.616349   0.199245   1.60308    -0.946307 
C -1.92533   1.13353    1.9479     0.224733  -0.218104    0.48655  
C -3.11743   1.66077    2.38414   -0.603747   0.511143   -1.01503  
C -3.97339   2.34652    1.50762    1.59786   -1.14409    -1.06872  
N -5.17399   2.9429     1.94717   -1.78578   -0.673126    0.680321 
O -5.17442   4.1464     2.07108   -0.161904   0.028463   -0.0609436
O -6.13683   2.19692    2.18662    1.40385    1.04789    -0.313171 
C -3.61768   2.37364    0.13912    0.394679  -0.303093    1.55745  
C -2.43559   1.76883   -0.25817   -1.37448    0.0662814  -1.15127  
C  2.39671   0.0928694 -0.860125   1.80196    0.00732999 -1.00257  
C  3.65689  -0.166303  -1.33066    0.86338   -1.98672     0.843147 
H  6.51976  -1.04299    0.383752   0.13908    0.358388    0.0944327
H  7.62508  -1.83448   -0.809533  -0.900158   0.425151    0.0760267
H  6.53786  -2.75657    0.146664  -0.116243  -1.22133     0.837417 
H  6.83284  -2.22432   -2.7721    -0.0384621 -0.283542   -0.531879 
H  5.15486  -2.40814   -3.39283    0.0495824  0.457076    0.687681 
H  5.94906  -0.757054  -3.07727   -0.365587  -0.318082   -0.815417 
H  3.8121   -3.38614   -0.163284   0.625969  -0.289346    0.287847 
H  1.80597  -2.7575     0.843101  -0.659412  -0.297159    0.582982 
H  1.06872   0.992541   1.57352    0.396357   0.239308   -0.26612  
H -0.455983  0.0154954 -0.80994   -0.426368  -0.603144   -1.23301  
H -1.2329    0.698386   2.63838    0.041817  -0.256594    0.394331 
H -3.42397   1.52735    3.37656   -0.203872   0.0447556   1.23454  
H -4.2616    2.85222   -0.546133  -0.417372   0.401132   -0.606306 
H -2.26734   1.72739   -1.33768    0.229361   0.10765     0.394038 
H  2.0145    1.06702   -1.08726   -0.186528   0.292765   -0.223326 
H  4.20238   0.649336  -1.75477    0.407797  -0.20543    -0.590841 
36
Energy=-232.139017322 Properties=species:S:1:pos:R:3:forces:R:3
C -2.9282    -2.20226    -2.78388   0.687445  -0.525024    0.720657 
N -2.93954   -0.833148   -2.37584  -1.28523   -0.340631   -0.243059 
C -4.05733    0.00288309 -2.83754   1.42553    0.370359    0.0592745
C -1.9298    -0.285874   -1.62369   0.748303   1.30166    -0.97948  
C -1.72369   -0.740285   -0.326419 -0.114659   1.18684    -0.0635794
C -0.647383  -0.280281    0.377273  0.954501   0.257663   -0.776918 
C  0.293392   0.593681   -0.220085  0.61239   -2.39291     1.34957  
C  1.6526     0.689172    0.417131 -1.07733    2.062      -0.557733 
C  2.63979   -0.1296      0.769514 -1.61857    0.315662    0.0789133
C  3.85136    0.11268     1.52241   0.564008   0.282621   -0.90692  
C  3.93196    0.53548     2.82699  -0.373673   0.330979    0.459916 
C  5.12489    0.921328    3.39039   0.721572  -0.538092   -0.720375 
C  6.34043    0.74804     2.70949  -1.17426   -0.307236   -1.27035  
N  7.57596    1.0896      3.29858   1.05553    0.248216   -0.928334 
O  7.57915    1.26616     4.49549   0.313085   0.116851    0.332291 
O  8.56556    1.19088     2.55606  -1.16718   -0.171198    0.987118 
C  6.27917    0.269426    1.38011  -0.875912   0.133574    1.25619  
C  5.04306   -0.0431248   0.836663  1.35002    0.21061    -1.01705  
C -0.0410434  1.18544    -1.41926   0.64216    0.00771958 -0.460631 
C -1.08638    0.744482   -2.18702  -0.950489  -1.82665     1.35033  
H -3.80148   -2.72092    -2.40834  -0.212005  -0.410035    0.283608 
H -1.99576   -2.75656    -2.50934  -0.733587   0.665551    0.272322 
H -2.9536    -2.25402    -3.84222  -0.155392  -0.0401072  -1.38075  
H -3.64007    0.570366   -3.66905  -0.504526   0.254071   -0.553665 
H -4.95545   -0.546793   -3.16263   0.614692   0.147329    0.499507 
H -4.22635    0.743492   -2.04013  -0.513163  -0.40605    -0.216407 
H -2.47086   -1.26163     0.22399  -0.357177  -0.72914    -0.227453 
H -0.511417  -0.68557     1.34707   0.47637   -0.0666561   0.721559 
H  1.73627    1.76263     0.451855  1.00667    0.5471      0.809691 
H  2.50352   -1.13038     0.496824 -0.154915  -1.59679    -0.241147 
H  3.02125    0.57933     3.38757  -0.267879   0.31043     0.300241 
H  5.14169    1.38618     4.32863   0.0368632  0.303888    1.21574  
H  7.17573    0.163478    0.83405   0.676902  -0.121236   -0.453229 
H  5.04769   -0.304075   -0.225061 -0.202543  -0.115062    0.384792 
H  0.612931   1.88691    -1.89559   0.496874   0.318558    0.0763135
H -1.08929    1.01835    -3.22031  -0.644421   0.215139   -0.160946 
36
Energy=-232.680535059 Properties=species:S:1:pos:R:3:forces:R:3
C  2.54701    5.31298  -0.695116  -0.428988   0.898706   -0.342721
N  1.3514     4.87523  -0.0475616 -0.947479   0.647479    0.831866
C  0.491262   5.84927   0.645522   1.25818    0.47174    -1.06619 
C  1.01992    3.54873   0.0763048  0.247717  -0.450785    1.56243 
C  0.723521   2.81133  -1.06398   -0.732144  -0.209858    0.779451
C  0.510206   1.46709  -0.95104    0.71616   -0.507928    0.881716
C  0.65606    0.808969  0.294473   0.296916  -1.00199    -2.13047 
C  0.759972  -0.668936  0.351748  -1.11223    1.42705     1.52146 
C  1.39603   -1.56945  -0.392298  -0.378341   0.264543    0.482291
C  1.34224   -3.00428  -0.272537   0.0336794  0.520695   -0.644628
C  0.678405  -3.67408   0.726396  -0.346141  -0.328195    0.713677
C  0.711209  -5.04473   0.824506   0.272371  -0.12412    -0.998695
C  1.29003   -5.83229  -0.183423   0.325433   1.53331    -0.222827
N  1.29279   -7.24184  -0.124063  -1.20903   -0.531286    0.765957
O  2.22183   -7.81648  -0.644106   0.123292  -0.368604   -0.158328
O  0.339277  -7.7923    0.449261   1.1895     0.596263   -0.598177
C  1.93823   -5.15822  -1.24433   -0.845254   0.323008    1.25535 
C  1.93236   -3.77234  -1.26073    1.32564   -0.837839   -0.917742
C  0.743756   1.5836    1.43127    0.49415    0.00362123  0.548568
C  0.992957   2.92976   1.38262    0.176383   0.317144   -2.32938 
H  3.32562    5.47491   0.0398514  0.407101   0.352773    0.226741
H  2.41796    6.22174  -1.3351    -0.157513  -0.36402     0.695704
H  2.89107    4.57204  -1.37043    0.246818  -0.975072   -0.536567
H -0.268689   6.11041  -0.0905716 -0.567642   0.110968    0.1962  
H  0.0174387  5.55514   1.59601    0.626983  -0.0549148  -0.524807
H  1.14896    6.73066   0.704806  -0.51401   -0.0360888   0.729286
H  0.44512    3.26664  -1.98495    0.462431   0.538451   -0.443312
H  0.326265   0.942609 -1.85344   -0.185609  -0.742101   -0.400311
H  0.226409  -0.920004  1.2533    -0.233257  -0.87948     0.185574
H  2.03774   -1.17166  -1.1165     0.679915   0.255607   -1.32944 
H  0.150921  -3.08521   1.4479    -0.0731495 -0.0259192   0.468094
H  0.33351   -5.52399   1.67557   -0.680876  -0.588186    0.877682
H  2.41175   -5.72676  -1.99652    0.346135  -0.394942   -0.637957
H  2.53882   -3.30797  -2.043     -0.412162   0.0457937   0.181519
H  0.812726   1.14001   2.40344   -0.0681121 -0.496088    0.288971
H  1.3647     3.39489   2.27041   -0.336867   0.610256    0.089019
36
Energy=-232.668274476 Properties=species:S:1:pos:R:3:forces:R:3
C  6.41092   1.56201  -1.13074    -0.75334    0.751405  0.135849  
N  6.02154   0.517268 -0.237461    0.854699  -0.586139  0.426915  
C  7.08097  -0.318582  0.346717   -0.876717   0.906578  0.125118  
C  4.70565   0.203494 -0.00336356 -0.200795  -1.6398   -0.811463  
C  3.88479   1.13344   0.623741   -0.198538  -0.947934  0.326273  
C  2.55115   0.867132  0.749083   -0.692125  -0.706946 -0.915727  
C  1.98704  -0.30492   0.188923   -1.06087    0.748867  0.837221  
C  0.549922 -0.598821  0.0788401   0.650128  -0.439192  0.258567  
C -0.436581  0.293239  0.0667342  -0.459478   1.20259  -0.878927  
C -1.89125   0.239851 -0.0320486   1.13151   -2.40393   0.460843  
C -2.81285   0.985496 -0.7262      0.216134   0.75393  -0.210421  
C -4.16227   0.74333  -0.627136    0.129348  -1.02281   0.484736  
C -4.65115  -0.378776  0.0606734   1.54622    0.240497  0.252713  
N -6.02937  -0.671076  0.134424   -0.73845    0.653846 -1.14875   
O -6.4025   -1.35123   1.06283    -0.341211  -0.217995  0.129514  
O -6.75925  -0.218057 -0.761641    0.770023  -0.501927  1.11425   
C -3.7104   -1.18445   0.743273   -0.0631509  1.14035  -0.867826  
C -2.36583  -0.857464  0.664622   -1.29598   -1.30394   1.41495   
C  2.84347  -1.29681  -0.23855     0.471258  -0.268794 -0.724948  
C  4.18397  -1.07939  -0.418562    0.184954   2.22353   0.50777   
H  7.22662   2.13726  -0.710796    0.127907   0.36761   0.200338  
H  5.57609   2.23801  -1.44408     0.447915  -0.534648  0.76394   
H  6.75119   1.13806  -2.04063     0.606058  -0.552809 -1.18892   
H  6.60507  -0.899376  1.1365      0.0647876 -0.261259 -0.170136  
H  7.61588  -0.985528 -0.348625   -0.098115   0.470867  0.157044  
H  7.71421   0.414479  0.870693    0.492269  -0.512228 -0.363194  
H  4.26961   1.94262   1.19832     0.4919     0.604299 -0.284022  
H  1.96077   1.62349   1.19923    -0.739298   0.274382  0.333151  
H  0.392497 -1.65391  -0.0712402  -0.427171  -0.198362  0.10017   
H -0.129512  1.2922    0.0189896   0.718981   1.60976   0.14894   
H -2.44251   1.78592  -1.33261    -0.0810723  0.485429 -0.17311   
H -4.85257   1.41622  -1.03625    -0.785686   0.644118 -0.722263  
H -4.05523  -2.01377   1.29695    -0.240996  -0.691351  0.412415  
H -1.69932  -1.44937   1.2977     -0.0701227  0.188212 -0.452651  
H  2.47279  -2.22149  -0.631248   -0.432015  -0.328001 -0.00264406
H  4.71525  -1.76499  -1.04338     0.651041  -0.148204  0.324291  
36
Energy=-232.101379652 Properties=species:S:1:pos:R:3:forces:R:3
C  6.21586   2.10773    0.660999    0.629743    0.323455  -0.100202 
N  5.96241   0.711682   0.495851    2.26676     0.0499941 -0.403242 
C  7.13144  -0.168882   0.360802   -1.33795    -0.354278  -0.0882557
C  4.69145   0.210665   0.359937   -0.00106588 -0.640986  -1.67568  
C  3.80904   0.292109   1.43073     0.0818197  -0.992188  -0.455329 
C  2.51203  -0.0983825  1.25607    -0.404324    0.24269   -1.17205  
C  2.04198  -0.515591  -0.0130611  -1.29385     1.12255    1.84642  
C  0.582152 -0.594249  -0.272208    0.966408   -1.55814   -0.830906 
C -0.45164   0.189227   0.0219789  -0.00866438  1.56041    0.257913 
C -1.89691   0.160751  -0.185556    1.33085    -2.38865   -1.02116  
C -2.86938   1.13061   -0.214843    0.380074    0.676534   0.356912 
C -4.19872   0.818136  -0.371651    0.0875118  -1.22237   -0.475513 
C -4.60758  -0.491284  -0.670744    1.91235     0.183627   0.389808 
N -5.96341  -0.82073   -0.879404   -1.15511     0.604599  -1.25492  
O -6.47434  -1.58624   -0.0940895  -0.156095   -0.181576  -0.064152 
O -6.53385  -0.307513  -1.85516     0.736842   -0.598973   1.37647  
C -3.61192  -1.49545   -0.690339   -0.322693    1.45514    0.162928 
C -2.29317  -1.13619   -0.460497   -1.27667    -1.92552    0.11436  
C  2.9728   -0.782867  -0.993973   -0.0470254   0.256341  -0.700763 
C  4.27932  -0.383863  -0.891862   -0.0386598   1.10873    2.11763  
H  5.5769    2.68404    0.00355599 -0.0255872   0.271288  -0.33419  
H  7.28775   2.39319    0.51392    -0.847157   -0.515132  -0.302828 
H  6.00649   2.40634    1.6562     -0.393308    0.519271   1.31865  
H  6.86949  -0.880034  -0.422267    0.395008   -0.15597   -0.246837 
H  8.07672   0.340753   0.113478   -0.672757   -0.165829   0.350283 
H  7.14839  -0.758611   1.29078     0.738163    0.171434  -0.0918686
H  4.13567   0.440685   2.43285     0.435047    0.6564     0.285263 
H  1.86905   0.0191567  2.09034    -0.781543   -0.085841   0.347052 
H  0.498234 -1.47495   -0.886909   -0.862967   -0.385851  -0.289467 
H -0.201179  1.11091    0.448897    0.716322    1.41202    1.02912  
H -2.55648   2.14579   -0.0841837  -0.122675    0.473184   0.216768 
H -4.93467   1.55044   -0.234605   -0.790174    0.952351  -0.103585 
H -3.89753  -2.49369   -0.877881   -0.166668   -0.809732  -0.17992  
H -1.58591  -1.96614   -0.380916   -0.153511    0.449308  -0.18909  
H  2.67772  -1.14175   -1.95873    -0.447026   -0.228995  -0.300068 
H  4.85055  -0.330303  -1.79382     0.628584   -0.279305   0.110456 
36
Energy=-232.910220596 Properties=species:S:1:pos:R:3:forces:R:3
C -1.78188    3.32155    3.66583   0.350875  -0.64218    -1.17435   
N -0.367377   3.20941    3.41862  -0.311869   2.37516     1.92632   
C  0.513893   3.941      4.29102   0.903305  -0.412459    0.136979  
C  0.152862   2.29506    2.54999   0.513909  -1.19476    -0.815965  
C  0.45289    2.65664    1.22948   0.50963   -0.124761    0.0296787 
C  0.849146   1.73841    0.293875  1.10447   -0.661402   -0.184836  
C  1.11038    0.39417    0.676192 -0.137926   0.775072   -0.946471  
C  1.54403   -0.656809  -0.202721  0.456174  -0.696163   -0.744466  
C  1.61647   -0.646843  -1.55138  -0.185115   0.299438    0.0317229 
C  2.04766   -1.74784   -2.39958   0.193322   0.618516   -0.71251   
C  2.21241   -3.05748   -1.95015   0.278846   0.0218776   0.222772  
C  2.7062    -4.0498    -2.75908  -0.496725   0.963925   -1.35975   
C  2.95091   -3.75143   -4.11709  -0.282508   0.25358     0.586533  
N  3.3225    -4.82922   -4.96473   0.394466   0.871858    0.0615352 
O  3.61088   -5.86212   -4.41131   0.105899  -0.884301   -0.251772  
O  3.38117   -4.60142   -6.15494  -0.0414606 -0.352095   -0.220307  
C  2.79474   -2.45439   -4.61981  -0.0959575 -0.231308    0.609811  
C  2.34833   -1.48069   -3.76652  -0.347762   0.579894    0.908079  
C  0.913288   0.0658521  1.98996  -0.648037  -0.412324    1.40975   
C  0.420575   0.981131   2.923    -0.242519  -0.357542   -1.30517   
H -2.16228    2.32597    3.68864  -0.735832  -0.980717    0.458108  
H -2.14981    3.72955    2.74207  -1.02806    0.786138   -0.303315  
H -2.09828    3.87001    4.54009   0.39307    0.13582    -0.00954429
H  0.0634751  4.68104    4.97592  -0.115415  -0.468983   -0.772079  
H  1.04535    3.20915    4.88928   0.265246  -0.27028     0.845829  
H  1.32072    4.39042    3.71323  -0.0693169  0.578233   -0.226598  
H  0.516687   3.68327    0.950267 -0.54812    0.579318   -0.0432015 
H  1.16801    2.08571   -0.693468 -0.38745   -0.223987    0.297318  
H  1.8759    -1.58052    0.277292 -0.215136   0.320378    0.137361  
H  1.34201    0.278828  -2.05968   0.0715911 -0.318447   -0.0545531 
H  1.9888    -3.29767   -0.933174 -0.131678  -0.0822177   0.376517  
H  2.77022   -5.06351   -2.46292   0.192747  -0.598809    0.377155  
H  3.0177    -2.17108   -5.62525   0.10041   -0.331328   -0.419056  
H  2.21525   -0.45878   -4.13081   0.0737523 -0.377151    0.126682  
H  1.03275   -0.978421   2.3037    0.134344   0.469908   -0.0636842 
H  0.107118   0.584547   3.84787  -0.0211685 -0.00790394  1.06548   
36
Energy=-232.38613369 Properties=species:S:1:pos:R:3:forces:R:3
C  6.35532   1.0001     2.32893   -0.154114  -1.04505   -1.33731  
N  5.88146   1.1683     0.976483   0.817785   0.415354  -0.427372 
C  6.76028   1.51921   -0.113792   0.826043   0.985929   0.709716 
C  4.61524   0.798012   0.628958  -1.78409   -0.563126  -0.307926 
C  3.56468   1.72487    0.670765  -0.231681  -0.134309  -0.400026 
C  2.26161   1.36046    0.459184  -0.746729  -0.371871  -1.11324  
C  1.94687   0.0379571  0.0429016 -0.361026   0.991246   0.184537 
C  0.642961 -0.476596  -0.278666  -1.82823   -0.154993  -0.265339 
C -0.534406  0.182066  -0.213783  -0.209342   1.69647    0.494011 
C -1.92904  -0.200766  -0.465975   0.859166  -2.1607    -1.14706  
C -3.07852   0.144155   0.243961   0.691738   0.18895    0.23663  
C -4.28482  -0.471375   0.0229103  0.288649  -0.565671  -1.96362  
C -4.3804   -1.40543   -1.03137    0.977248   0.323503   0.36271  
N -5.65948  -1.94146   -1.34043   -0.11506   -0.366078   0.539824 
O -6.48927  -1.12868   -1.66777   -0.553164   0.01736   -0.218205 
O -5.83154  -3.13169   -1.18022   -0.0778996  0.107202  -0.349927 
C -3.25794  -1.78124   -1.77857   -0.299836   0.313273   0.581466 
C -2.06109  -1.18034   -1.49228    0.53752    0.463254   0.484975 
C  2.98689  -0.840607  -0.0953597  1.22087   -1.03451    0.335067 
C  4.30465  -0.492498   0.210229  -1.24035    0.239954   0.425981 
H  7.30565   0.53628    2.19421    1.24813   -0.19216    0.449354 
H  5.72483   0.217218   2.70941   -0.430684  -0.0811421  0.899587 
H  6.43721   1.85133    2.98768   -0.281421   0.487853  -0.0971762
H  6.60097   1.14005   -1.13872   -0.375553  -0.305776   0.8931   
H  6.72409   2.60252   -0.146714   0.0124155  0.737142  -0.694877 
H  7.78398   1.33639    0.210888   0.23993   -0.5205    -0.235038 
H  3.76637   2.76975    0.730264   0.320055   0.436969   0.58731  
H  1.49254   2.13667    0.402884   0.226943  -0.380776   0.294562 
H  0.578635 -1.52093   -0.593349   0.302074   0.171352   0.21277  
H -0.500777  1.24112    0.0466774  0.224367  -0.0506048  0.316348 
H -3.02008   0.88122    1.01548    0.125745   0.294481   0.369978 
H -5.18379  -0.175956   0.496182  -0.470516   0.175698   0.554734 
H -3.27182  -2.52078   -2.54913   -0.42869   -0.238605  -0.253638 
H -1.16747  -1.45231   -2.05988   -0.409271   0.109636   0.203635 
H  2.77282  -1.88783   -0.341753   0.134877   0.463181  -0.0781388
H  4.99607  -1.2855     0.273469   0.944104  -0.452944  -0.247411 
36
Energy=-232.5449472 Properties=species:S:1:pos:R:3:forces:R:3
C -1.42776   3.10897    4.17494  -0.792933  -1.19059    -0.000500191
N -1.91156   2.2347     3.13488  -1.0157     0.429122    1.47791    
C -3.32056   2.19088    2.84197  -0.10324    0.210408   -0.853619   
C -1.03009   1.64967    2.27351   1.01898   -0.577298   -1.43139    
C -0.597855  0.332671   2.48129  -0.149565  -0.00545805 -0.468551   
C  0.38383  -0.241758   1.71849   0.311244  -0.683063   -1.76086    
C  0.90076   0.441803   0.584068 -0.300447  -0.324844   -0.304982   
C  1.7881    0.0585033 -0.513788  1.29401   -1.56748     0.610175   
C  1.91354  -1.18132   -1.03468  -0.247745   0.224698    0.178653   
C  2.96324  -1.62103   -1.94219  -0.426803  -0.971034   -0.27702    
C  3.94698  -0.789342  -2.47588  -0.226728   0.137634   -0.0407437  
C  4.87812  -1.24452   -3.37516  -0.197033  -1.75707     0.337988   
C  4.90027  -2.62248   -3.68145  -0.751364   0.587391    0.151297   
N  5.93473  -3.10177   -4.53007   0.0899712  0.51347     0.124867   
O  6.5505   -4.04928   -4.10654   0.322107  -0.63665    -0.276377   
O  6.17062  -2.47501   -5.54172   0.104762  -0.191927   -0.0322469  
C  3.93944  -3.50085   -3.16696   0.272608   0.68882     0.108581   
C  2.9956   -2.99663   -2.31232  -0.694181   0.764706    0.617547   
C  0.403844  1.68987    0.323264 -0.400252   1.90201     0.501908   
C -0.530075  2.31117    1.15564   1.1136    -0.698495    0.168874   
H -0.527164  2.68286    4.55411   1.01518   -0.0738579   0.155369   
H -2.16146   2.90818    4.93424  -0.35282    0.781309    0.861162   
H -1.29356   4.15966    3.96687  -0.127729   0.391227   -0.329      
H -4.01921   2.53186    3.62634   0.790698  -0.287632   -0.110502   
H -3.47575   2.80648    1.96282  -0.534989   0.692975   -0.393548   
H -3.60009   1.20255    2.47885  -0.0123521 -0.376521    0.462887   
H -1.12133  -0.309734   3.15158  -0.0654274  0.0100849   0.786184   
H  0.613825 -1.30272    1.85485   0.213719   0.470173    0.0814781  
H  2.5514    0.776168  -0.823818 -0.501519   0.0904998   0.257145   
H  1.13839  -1.90817   -0.786898  0.399864  -0.0105812   0.0167361  
H  3.9598    0.246722  -2.21447   0.0176496  0.381316    0.088368   
H  5.67668  -0.651519  -3.73579   0.34698    0.576106   -0.36052    
H  3.88522  -4.53912   -3.41181   0.357877  -0.303189   -0.25219    
H  2.23338  -3.65864   -1.89344   0.273219   0.243764   -0.191461   
H  0.833563  2.27527   -0.498845 -0.384045  -0.287252    0.233567   
H -0.692636  3.33959    0.991813 -0.657584   0.847235   -0.137188   
36
Energy=-230.98595025 Properties=species:S:1:pos:R:3:forces:R:3
C  4.79768   1.02885    4.13809   1.30442   -0.605629  -0.65435    
N  5.02836   0.0862517  3.07034   0.26312   -0.423813   0.814353   
C  5.94042  -1.02445    3.20446   0.883291   0.578485   0.498382   
C  4.14815   0.0254778  2.0298   -1.53436   -0.234688  -1.44018    
C  4.41807   0.693941   0.827802 -0.0851168 -0.755077  -0.203163   
C  3.50212   0.767213  -0.187681 -1.21302   -0.88019   -1.57501    
C  2.28615   0.034682  -0.108949 -2.66206    0.74911    1.81268    
C  0.868349  0.116269  -0.712816  1.64694    0.541418  -3.55703    
C -0.46901   0.0444717 -0.538023  1.72852    1.15339    1.87484    
C -1.54496   0.169098  -1.52716   0.227493  -1.62135   -1.39926    
C -2.38172   1.24025   -1.83822   0.506962  -0.194975   0.828519   
C -3.3782    1.13924   -2.77615   0.483038  -1.68398   -1.01159    
C -3.48283  -0.0556678 -3.52069   0.455943   0.0843506  1.1169     
N -4.44323  -0.113278  -4.56666  -0.35208    0.442193   0.0435682  
O -3.9837   -0.162721  -5.68143  -0.185874  -0.300854  -0.528552   
O -5.61503  -0.0178297 -4.26716   0.136601  -0.0997021 -0.208764   
C -2.6627   -1.15788   -3.25242  -0.274962   0.742932   0.0686191  
C -1.71384  -1.0333    -2.27282   0.510088   0.521048   0.773257   
C  2.06844  -0.699926   1.02488   0.487216  -0.73911    2.29658    
C  2.96199  -0.69945    2.09849  -0.331972   0.523385  -0.924967   
H  4.66374   1.98556    3.68735  -0.523866   0.822006  -0.335645   
H  5.78786   1.06341    4.55464   0.243904   0.286941   1.12931    
H  4.0251    0.840521   4.86809  -0.318132  -0.383748   0.20626    
H  5.63404  -2.06148    2.98014  -0.490393   0.643151   0.185171   
H  6.77483  -0.773361   2.55896   0.47041   -0.358462  -0.659971   
H  6.392    -0.960562   4.1938   -0.269372  -0.421391   0.280481   
H  5.40065   1.04673    0.613149  0.405007   0.562266   0.294714   
H  3.79775   1.2128    -1.14225  -0.314265   0.200822   0.416546   
H  1.20192   0.185708  -1.75094  -0.973275   0.291285  -0.860812   
H -0.838516  0.0267281  0.48848  -0.0529262 -0.0617979  0.0262945  
H -2.27895   2.1611    -1.30586   0.133319   0.376472   0.258865   
H -3.97543   1.95781   -3.08056  -0.462882   0.593004   0.0838057  
H -2.74065  -2.09813   -3.75316  -0.266016  -0.135776  -0.441834   
H -1.0578   -1.87652   -2.04196  -0.26603    0.322931  -0.0966102  
H  1.10895  -1.21629    1.15125   0.567327   0.099344  -0.000232446
H  2.61271  -1.12157    2.99891   0.123003  -0.633988   0.888835   
36
Energy=-232.451370476 Properties=species:S:1:pos:R:3:forces:R:3
C -3.36487   3.52309   0.35813    0.693324  -0.928174  -0.40831   
N -2.28833   3.45438  -0.596293   0.184721   1.69807   -0.959166  
C -2.10974   4.49309  -1.58313   -1.30634    0.493248  -0.270924  
C -1.24428   2.58754  -0.45583    1.34871   -1.15706    0.690472  
C -1.24693   1.35447  -1.12219    0.409071   0.0773412 -0.189435  
C -0.285021  0.404681 -0.902707   1.33091   -0.074205  -0.313706  
C  0.841354  0.701824 -0.0876206 -0.733295  -0.73834   -0.70804   
C  1.92585  -0.194685  0.204397   1.09511   -1.40945    0.149624  
C  2.02285  -1.51145  -0.0801526 -1.16631    0.407866  -0.0916375 
C  3.07647  -2.45838   0.265598   1.32236   -0.0776732 -0.711213  
C  3.44994  -2.77393   1.57144   -0.166657   0.524106  -0.192065  
C  4.55982  -3.53115   1.85013    0.369058  -0.953315  -1.7028    
C  5.27847  -4.09357   0.772942  -0.625997   0.989218  -0.0320478 
N  6.35925  -4.96722   1.07029    0.0976423  0.085233   0.53908   
O  6.19117  -6.11794   0.747914   0.392557  -0.463251  -0.234087  
O  7.29939  -4.51606   1.69039   -0.0182832 -0.211468  -0.142406  
C  4.94057  -3.81352  -0.556284  -0.224191  -0.02119    0.801449  
C  3.85583  -3.0113   -0.791368  -1.16828    0.744733   0.20354   
C  0.892913  1.94476   0.482525  -0.176079   1.20149    0.918072  
C -0.134586  2.87895   0.33213    0.154814  -1.40075    0.174721  
H -2.94809   3.27086   1.30633    0.248145   0.135986   1.18384   
H -3.96292   2.67086   0.0912836 -1.26399   -0.226566   0.0403314 
H -3.92408   4.44427   0.421072   0.136848   0.141142  -0.35389   
H -1.1433    4.65508  -2.0924    -0.297732  -0.501767   0.846979  
H -2.85281   4.26105  -2.33809   -0.107209   0.0317444 -1.00384   
H -2.49001   5.42675  -1.17024    0.465572   0.462401   0.185934  
H -1.92257   1.17514  -1.92677   -0.797537  -0.0639036 -0.019017  
H -0.275267 -0.49813  -1.52075   -0.115888   0.217685   0.464688  
H  2.79185   0.240481  0.708837  -0.313935   0.0562261  0.0139359 
H  1.19737  -1.9659   -0.630256   0.115977   0.0305545  0.00658784
H  2.88416  -2.38445   2.39006   -0.292279   0.223864   0.270759  
H  4.8201   -3.84403   2.82674    0.181262   0.0638415  0.741646  
H  5.486    -4.17327  -1.40125    0.370157  -0.354616  -0.0333985 
H  3.56687  -2.77623  -1.81896    0.136016  -0.0426299  0.383915  
H  1.70873   2.18103   1.17667   -0.229347  -0.0113929 -0.429049  
H -0.103455  3.71657   0.971143  -0.0489232  1.051      0.179465  
36
Energy=-232.577321713 Properties=species:S:1:pos:R:3:forces:R:3
C  5.96149   -2.72983  -1.74263  -0.793548   0.972333  -0.147984 
N  4.56177   -2.97308  -1.98029   1.3692    -1.82299   -1.3361   
C  4.20517   -4.18865  -2.66452  -0.791462  -0.371448   0.250272 
C  3.58647   -2.22228  -1.39182  -1.14112    0.715767   0.921735 
C  2.99841   -1.15188  -2.0795   -0.465118  -0.225438   0.0489056
C  2.11537   -0.295317 -1.47777  -1.35773   -0.122133   0.487059 
C  1.65187   -0.555249 -0.159066  0.154588   0.537012  -0.844251 
C  0.678943   0.202605  0.581472 -1.11343    1.49438    0.302372 
C  0.0300247  1.31461   0.173309 -0.138329  -1.32943   -1.01214  
C -1.02477    2.05886   0.866114  0.732872   1.15599    1.3661   
C -2.40644    1.87111   0.868378  0.501101  -0.212218  -0.617914 
C -3.25432    2.70036   1.55855   1.35029    0.70245    1.1204   
C -2.69434    3.70656   2.3753    0.189329  -0.689667  -0.510955 
N -3.5885     4.45402   3.18772   0.693913   0.438665  -0.333142 
O -4.73689    4.49265   2.81891  -0.705421   0.143114   0.334578 
O -3.10998    5.03854   4.13708  -0.285284   0.0529583  0.218011 
C -1.31333    3.93189   2.41377  -0.505941  -0.345718  -0.230089 
C -0.504838   3.11421   1.66999   0.184626  -0.661844  -0.696821 
C  2.15187   -1.65978   0.47547   1.02433   -0.947643   0.788549 
C  3.12187   -2.48002  -0.105373 -0.255745   1.33688    0.0811121
H  6.03041   -2.17606  -0.83434   0.330503   0.232493   1.05056  
H  6.19666   -2.01669  -2.51159   1.21167    0.271626  -0.682989 
H  6.62535   -3.58076  -1.72092  -0.220742  -0.269893  -0.123392 
H  5.0117    -4.75407  -3.16395  -0.233292   0.817368   0.307019 
H  3.74305   -4.83956  -1.93055  -0.0313569 -0.846118   0.387372 
H  3.38133   -4.00182  -3.35241   0.150772   0.189285  -0.562927 
H  3.11471   -1.05677  -3.13469   0.634684   0.156218  -0.45673  
H  1.60845    0.461532 -2.08387   0.40894   -0.0919878  0.344101 
H  0.446522  -0.129428  1.59613   0.194587  -0.13278   -0.296236 
H  0.199579   1.64369  -0.853097  0.0173748  0.121527   0.189253 
H -2.83227    1.08418   0.284135 -0.0838545 -0.391601  -0.267708 
H -4.2964     2.5339    1.63454  -0.700718  -0.102858  -0.202446 
H -0.849613   4.71345   2.97503  -0.232884   0.318746   0.396339 
H  0.57768    3.265     1.68116  -0.418923  -0.0507503 -0.0123233
H  1.87352   -1.84821   1.51961  -0.0243056 -0.0592255 -0.497564 
H  3.5922    -3.17401   0.533443  0.350416  -0.983078   0.237983 
36
Energy=-231.725934771 Properties=species:S:1:pos:R:3:forces:R:3
C  6.64401   -1.74224   -1.21715   -0.671667   0.18994    1.12714  
N  5.99898   -0.477886  -0.971007   2.23579    0.364164  -1.34138  
C  6.69827    0.711399  -1.38347   -0.524664   0.775114   0.111472 
C  4.68565   -0.39827   -0.610385  -1.75256    0.0990042  0.177882 
C  4.32311   -0.267647   0.737201  -0.163858   0.309972  -0.376198 
C  3.01822   -0.318816   1.14976   -2.12987    0.932134  -0.0460726
C  1.96662   -0.362719   0.19394   -0.451763   0.757557  -0.644691 
C  0.465873  -0.293952   0.0625128 -1.04553   -0.0862844  3.37152  
C -0.378556   0.739486   0.270316   1.50987   -0.159264  -1.30242  
C -1.83346    0.705213   0.438558  -0.644409  -0.54172    1.28997  
C -2.85009    0.717964  -0.515685   0.674412   0.326557  -0.0618086
C -4.17743    0.716031  -0.167748   0.281348  -0.703197   1.73174  
C -4.51507    0.588438   1.1971     0.739843   0.0191654 -0.401876 
N -5.88938    0.443676   1.52669    0.390565   0.669935   0.192163 
O -6.62474    0.199438   0.601529  -0.845804  -0.282847  -0.0598826
O -6.21238    0.640905   2.67938   -0.273507  -0.250546   0.0130259
C -3.5324     0.564566   2.19372   -0.103302   0.197199  -0.654991 
C -2.2197     0.620135   1.80746    0.844433   0.174453  -0.661353 
C  2.32058   -0.388467  -1.12768    1.41075   -0.635917  -1.58018  
C  3.65342   -0.42964   -1.54351   -0.600607  -0.622882   0.863409 
H  5.87665   -2.48007   -1.27365   -0.604764  -0.779937  -0.437392 
H  7.12608   -1.92641   -0.274354   1.19227   -0.736626   0.302693 
H  7.30653   -1.81636   -2.06616    0.0696047  0.344661  -0.143721 
H  7.57013    0.60169   -2.05238   -0.520765  -0.434693   0.522371 
H  5.97749    1.35644   -1.87373   -0.198926   0.301348  -0.632194 
H  6.9597     1.29354   -0.500541   0.657496   0.0515987  0.284413 
H  5.04563    0.0168743  1.46728    0.589572  -0.383568   0.301947 
H  2.78096   -0.111132   2.19747    0.0122055 -0.373689  -0.324224 
H  0.012809  -1.2868     0.115106   0.0482534  0.0476174 -0.207171 
H  0.0305874  1.74634    0.173291  -0.0243506 -0.0634273  0.395882 
H -2.59865    0.77253   -1.55286    0.206956   0.0170719 -0.427656 
H -4.9634     0.651093  -0.873048  -0.431674   0.176713  -0.570289 
H -3.74191    0.522111   3.24023   -0.484736  -0.129123   0.240596 
H -1.43012    0.601804   2.56306   -0.293939  -0.0064486 -0.297683 
H  1.53815   -0.498207  -1.88858    0.400749   0.249648   0.211447 
H  3.82056   -0.657368  -2.55895    0.502573   0.186318  -0.966486 
36
Energy=-232.174357619 Properties=species:S:1:pos:R:3:forces:R:3
C  5.40738    1.22791    3.54158   -1.12789   -1.20621     0.317692  
N  5.06738   -0.0757658  3.02608    0.715558  -0.711106   -0.147395  
C  5.68976   -1.28931    3.50009    1.36163    0.659531    0.548421  
C  3.99759   -0.249217   2.19743   -1.58996    0.015086   -1.18753   
C  4.1593    -0.205397   0.805877  -0.226239  -0.579785   -0.026483  
C  3.09382   -0.241392  -0.0537626 -0.994279  -0.882812   -0.379997  
C  1.78156   -0.4724     0.44222    0.916232   1.81789    -0.710057  
C  0.566632  -0.321058  -0.343875  -1.14996   -0.907521   -1.52235   
C  0.0943665  0.576473  -1.23586    2.21814   -0.736677    0.260565  
C -1.04846    0.431152  -2.13943   -1.8099     0.529802    0.924363  
C -1.14317   -0.243415  -3.35609    0.72223    0.282342    0.367909  
C -2.29852   -0.254277  -4.09632   -1.20742    0.426367    1.50286   
C -3.45298    0.347816  -3.55059    1.10619   -0.0794945  -0.0744446 
N -4.65552    0.223301  -4.29777   -0.110267  -0.256928    0.665592  
O -5.41888    1.15663   -4.24768   -0.510715   0.233115   -0.301177  
O -4.84826   -0.844987  -4.83955   -0.139486   0.170072   -0.37098   
C -3.41275    1.03164   -2.32985    0.282448  -0.183715   -0.647914  
C -2.22657    1.06284   -1.64614    1.02395   -0.134972    0.0683156 
C  1.6385    -0.615917   1.79557   -0.248152   0.108253    1.32287   
C  2.71324   -0.486658   2.67835   -0.350113   0.380914   -1.17637   
H  5.40705    1.07996    4.59729    0.513295   0.342101    1.28937   
H  4.52132    1.80531    3.35007   -0.0709209  0.811516   -0.357102  
H  6.31884    1.7122     3.22541    0.270872  -0.144429   -0.464723  
H  5.33269   -2.28698    3.18902   -0.396597   1.05315    -0.0475406 
H  6.72081   -1.18649    3.18025    0.739317  -0.56448    -0.316393  
H  5.78201   -1.23279    4.58411   -0.419025  -0.362644    0.490832  
H  5.12899   -0.284408   0.370605   0.628872   0.488216    0.0277276 
H  3.27828   -0.30619   -1.13029   -0.207147   0.367657    0.36755   
H -0.0325697 -1.22753   -0.229589  -0.287021   0.116821   -0.00209532
H  0.696133   1.46932   -1.41265   -0.153701  -0.00139636  0.0383599 
H -0.282472  -0.736395  -3.7537     0.438035  -0.185074   -0.0847205 
H -2.41554   -0.818928  -4.98339    0.120321  -0.250672   -0.688245  
H -4.24635    1.5461    -1.90402   -0.544468  -0.0309706  -0.152984  
H -2.16491    1.5879    -0.689472  -0.0363271 -0.221641   -0.361915  
H  0.631828  -0.720128   2.21861    0.406246  -0.0866536  -0.183781  
H  2.47219   -0.405234   3.70118    0.116244  -0.27565     1.01177   
36
Energy=-231.836429857 Properties=species:S:1:pos:R:3:forces:R:3
C  4.99852   3.41345   -2.73653   0.839979  -0.901293  -1.53678  
N  4.25369   2.24784   -3.15556  -0.706381   0.951397  -0.560423 
C  4.51978   1.56999   -4.39766   0.337664  -0.458308   0.259351 
C  3.40427   1.67803   -2.25279  -1.21318   -1.07176    1.09622  
C  2.04432   2.01701   -2.24117   0.0300601 -0.511959   0.0615539
C  1.18942   1.56989   -1.26918  -0.956496  -1.69996    0.812366 
C  1.63141   0.618246  -0.309806 -0.0926656 -0.489904  -0.31363  
C  1.02134  -0.228447   0.737097 -2.56313    0.835151   0.642749 
C -0.122843 -0.939328   0.638451  1.38313    0.0198476 -0.718261 
C -0.846655 -1.58454    1.73148  -1.26714    0.345141   0.491611 
C -0.379903 -2.54758    2.62534   0.243862   0.214793  -0.67284  
C -1.18029  -3.08625    3.6011   -1.47084    1.42782    0.146447 
C -2.48222  -2.56597    3.76662   1.12243    0.0514988 -0.861397 
N -3.23036  -3.06655    4.86609  -0.720141   0.533603   0.222548 
O -4.0196   -3.94854    4.63046  -0.133779  -0.329652   0.269588 
O -3.06569  -2.50314    5.92786  -0.0101117 -0.36113    0.0294833
C -2.99613  -1.59384    2.90042   0.481219  -0.633201   0.330088 
C -2.1818   -1.11886    1.90708   1.03251   -0.0394923 -0.827027 
C  2.93572   0.211087  -0.384689  1.96748    0.40805   -0.15145  
C  3.83036   0.737795  -1.31918  -0.880505   0.508153   0.728448 
H  4.87024   4.10467   -3.53789  -0.154663   1.2782    -0.466006 
H  5.99731   3.037     -2.8626    1.35117    0.526878   0.698499 
H  4.83302   3.89767   -1.78606  -0.414544  -0.611918   0.102967 
H  5.00998   2.14634   -5.20211  -0.447973   0.110955   0.670353 
H  5.15212   0.722168  -4.15828   0.803403  -0.471594  -0.184526 
H  3.61761   1.08299   -4.76609  -0.343814   0.476522  -0.180635 
H  1.60471   2.52101   -3.07106   0.0869792  0.731211  -0.264934 
H  0.119574  1.77986   -1.36128   0.389517   0.119896   0.290056 
H  1.39117  -0.0749611  1.75369   0.195459  -0.0154384 -0.318496 
H -0.491779 -1.15555   -0.365388 -0.276492   0.305003   0.251131 
H  0.619124 -2.91475    2.53013   0.441228  -0.0953353 -0.125349 
H -0.827809 -3.76194    4.335     0.353967  -0.617234   0.27643  
H -3.99121  -1.20945    2.95464  -0.360618  -0.0309482  0.379157 
H -2.55486  -0.358359   1.21631   0.136999  -0.295424   0.270133 
H  3.3299   -0.464235   0.384579 -0.156139   0.120847  -0.48291  
H  4.85026   0.520932  -1.16529   0.971549  -0.330411  -0.364517 
36
Energy=-232.231360374 Properties=species:S:1:pos:R:3:forces:R:3
C -0.704053   1.32173    5.19308   0.427217    -0.549806   -1.22836   
N  0.193071   2.0786     4.35795  -0.156809     1.99895     2.13268   
C  0.85227    3.21433    4.95136   0.0429237    0.544772   -0.661091  
C  0.615127   1.63068    3.1404    0.571935    -0.906911   -1.3545    
C -0.0460714  2.0225     1.96831   0.466995     0.254599   -0.105463  
C  0.262505   1.49118    0.744377  1.04622      0.00209842 -0.837805  
C  1.3764     0.619037   0.603001 -2.04495     -0.287961   -0.108468  
C  1.67748   -0.131141  -0.601232  0.867137    -0.096477   -1.91866   
C  0.935846  -0.774693  -1.52863  -1.32266      1.70791     0.49699   
C  1.30333   -1.28436   -2.8558    1.85179     -1.46356     0.669999  
C  0.873322  -0.931166  -4.13432  -0.519908     0.101629    0.879349  
C  1.29669   -1.59765   -5.25658   1.79331     -0.857951    0.668721  
C  2.28026   -2.60017   -5.11286  -0.595778     0.400541    0.954683  
N  2.80911   -3.19732   -6.28876  -0.485007    -0.315188   -0.342483  
O  3.45291   -2.4577    -6.99219   0.341768    -0.0481396  -0.446127  
O  2.51329   -4.35004   -6.52466   0.360718     0.103492    0.0193282 
C  2.75009   -2.98743   -3.85241  -0.536494     0.279938   -0.510121  
C  2.26401   -2.33164   -2.7528   -0.511595     0.669376    0.38494   
C  2.08396    0.316398   1.73454   0.593155    -0.549785    1.10044   
C  1.71177    0.785779   2.99637  -0.53765     -0.297201   -1.15927   
H -0.173923   0.431819   5.44493   0.327995    -1.11852     0.953989  
H -1.4646     0.997206   4.50648  -1.0701      -0.11596     0.0444705 
H -1.09351    1.79685    6.08068   0.109365     0.437175   -0.225562  
H  1.45212    3.08198    5.86912  -0.365693    -0.36721    -0.22735   
H  1.49345    3.64425    4.18978   0.50452     -0.0572142  -0.1133    
H  0.105946   3.99623    5.08715  -0.224611     0.166479    0.640491  
H -0.715738   2.85165    1.97565  -0.708179     0.110918    0.359323  
H -0.212092   1.90284   -0.151408  0.0101457   -0.463332    0.30467   
H  2.74357   -0.0516505 -0.826877  0.0432053   -0.213797   -0.0655988 
H -0.140873  -0.826165  -1.35956  -0.000829212  0.0953898   0.0884893 
H  0.159658  -0.144502  -4.25169  -0.320283     0.353897    0.0333732 
H  1.04214   -1.3011    -6.23977  -0.428632     0.213649   -0.572399  
H  3.45338   -3.77509   -3.69164   0.311927    -0.27213    -0.353244  
H  2.61335   -2.61105   -1.7555   -0.132745     0.100785   -0.412042  
H  2.90226   -0.411617   1.67459  -0.233348     0.393445   -0.00117702
H  2.18629    0.335108   3.82259   0.524938     0.0460942   0.911093  
36
Energy=-233.087608127 Properties=species:S:1:pos:R:3:forces:R:3
C -2.81934   3.05766   -4.53751   1.33211     -0.0576231  -0.272197 
N -3.55179   2.04281   -3.85412   0.116502     1.54322    -0.790486 
C -4.80036   1.65958   -4.37645   0.00945382   0.547064   -1.13851  
C -2.99408   1.41791   -2.78945   0.958385    -0.57175     1.26824  
C -2.67374   2.10399   -1.60039  -0.581652     0.32983     0.07804  
C -2.09747   1.45789   -0.545012  0.31229     -0.950692    0.118637 
C -1.79162   0.0730481 -0.585948  0.623586     1.34348     0.721077 
C -1.06255  -0.576181   0.496662 -0.348676    -0.0379133  -0.190153 
C -0.287123 -0.083901   1.49156  -0.85113     -1.16509    -0.0289522
C  0.30315  -0.892971   2.53551   0.780701    -0.612482    0.175933 
C  0.348704 -2.30353    2.46573   0.617874     0.550212    0.760023 
C  1.11198  -2.99449    3.40702  -1.25465     -1.69186    -1.12284  
C  1.72536  -2.3664     4.45345   0.0881549    0.378736    0.257901 
N  2.42242  -3.09088    5.45421   0.258295     1.35405     0.644097 
O  2.1991   -4.25109    5.57235  -0.362791    -2.23486    -0.16287  
O  3.14999  -2.4782     6.21593   0.16108      0.345675   -0.197304 
C  1.62518  -0.990355   4.59162   1.03934      0.0251875   0.33965  
C  1.00194  -0.283391   3.61773  -0.900641     1.30462    -0.967645 
C -2.13494  -0.599985  -1.74375  -0.000492734 -0.354088    0.0912029
C -2.66244   0.0629179 -2.83086  -0.0909864   -0.145594    0.48982  
H -2.26153   2.54177   -5.36372  -0.423191     0.648691   -0.0170735
H -2.03956   3.37431   -3.85083   0.160215     0.421175    0.0544933
H -3.34259   3.95519   -4.91584  -0.158286    -0.730859    0.275428 
H -4.83833   1.68168   -5.48246   0.0956305    0.219436    0.366316 
H -4.89542   0.667242  -4.08644  -1.01718     -1.85028     0.54878  
H -5.55424   2.31485   -3.95875  -0.667609     0.00883382 -0.0687957
H -3.02131   3.12487   -1.43879   0.281708    -0.154405   -0.355563 
H -1.91157   1.94533    0.387063  0.0648959    0.449887    0.233067 
H -1.19947  -1.64237    0.440052  0.128168    -0.3123      0.0610127
H -0.144141  0.940659   1.64237   0.115894     1.37831    -0.124338 
H -0.170663 -2.80636    1.66916   0.160217    -0.205412    0.0954279
H  1.15118  -4.10504    3.35672   0.0882087    0.871819   -0.0177549
H  2.21173  -0.577527   5.41212  -0.440712     0.30342    -0.222041 
H  0.998605  0.819817   3.65509  -0.0329675   -0.639606    0.0643618
H -1.97416  -1.66831   -1.76179   0.123128    -0.0452044  -0.304476 
H -2.78806  -0.503356  -3.71897  -0.384881    -0.263623   -0.662511 
36
Energy=-231.20841192 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63838  -1.06264    1.01344    -2.07942    -0.538593   -1.32607  
N -6.10674   0.130071   0.426436    0.129667   -1.90715     0.833673 
C -6.87158   1.30093    0.275528   -1.11969    -0.472975    0.0580283
C -4.775     0.108921   0.179312    2.12253     0.0427489  -0.384888 
C -4.2059   -0.739558  -0.791977   -0.556484    0.511525   -0.60358  
C -2.85912  -0.75631   -1.01392     1.3966      0.489402    0.483085 
C -1.96573   0.0713765 -0.286041    1.35242    -2.18364     2.07646  
C -0.491537 -0.361631   0.0676405  -0.429992    1.82572    -2.79237  
C  0.487329  0.566057  -0.0534371   1.25764     0.0415563  -1.04267  
C  1.94934   0.557323  -0.437414   -0.278656   -2.89542     1.95431  
C  2.91986   1.24994    0.320871   -0.104137   -0.75591    -0.592193 
C  4.22376   0.754854   0.348788    0.321271    2.29342     0.732605 
C  4.61837  -0.307453  -0.413794   -0.0916813  -0.0267878  -0.876406 
N  5.96796  -0.738525  -0.511291    0.55025     1.38945     1.83241  
O  6.18884  -1.87857   -0.759138    0.0969151  -1.97727    -0.950148 
O  6.84137   0.0476958 -0.188859   -0.108882    0.461873   -0.207402 
C  3.70294  -0.95233   -1.23156     0.598241   -0.806796    0.0350535
C  2.4026   -0.574701  -1.17509    -1.67928     0.252086   -0.454654 
C -2.53313   0.922062   0.644409    0.0173176   0.327305    0.0472595
C -3.88525   0.897441   0.910248    0.23665     0.322861   -0.602971 
H -7.01979  -1.63688    0.12761     0.200552   -0.612821    0.799879 
H -7.53963  -0.711245   1.50753    -0.244732   -0.345982    0.519124 
H -6.09108  -1.72673    1.70764     0.331295    0.878593   -0.62099  
H -7.90236   1.1994     0.66588     0.470109   -0.186662   -0.355176 
H -6.3846    1.99593    0.873612    0.574033    2.24017     0.742792 
H -6.88877   1.55941   -0.775695   -0.197188    0.416485   -0.255501 
H -4.84006  -1.28288   -1.49323     0.0293262  -0.00873693  0.473457 
H -2.41846  -1.34087   -1.79176    -0.00530828 -0.545324   -0.262095 
H -0.211623 -1.4008     0.0455699  -0.37248    -0.166562   -0.0913981
H  0.302876  1.59337    0.00591614 -1.30198     1.4755      0.112371 
H  2.6235    2.11479    0.887698    0.0974785  -0.0155513   0.206241 
H  4.99176   1.29635    0.944059   -0.621415   -0.509198   -0.372426 
H  4.09639  -1.83284   -1.73909    -0.475126    0.239061   -0.214617 
H  1.64066  -1.13945   -1.73988     0.48022     0.339146    0.335832 
H -1.87333   1.60894    1.15465    -0.107363   -0.118802    0.368424 
H -4.22264   1.49572    1.71859    -0.488716    0.527292    0.394557 
36
Energy=-232.170449614 Properties=species:S:1:pos:R:3:forces:R:3
C -6.64968   1.43275    0.0564036   1.08135    1.3884     0.889154  
N -6.12131   0.10742    0.00438064 -0.948056   0.778541   0.360514  
C -7.01264  -0.955869  -0.227422   -0.544903  -0.291919   0.79787   
C -4.77978  -0.0801904  0.0164685   1.99567    0.100652   0.0128124 
C -3.99067   0.220335   1.14527    -0.668758  -0.475335   0.453965  
C -2.63787   0.038519   1.13054     0.360222  -0.359649  -0.811683  
C -1.9573   -0.458145  -0.0110201  -0.321069   2.50171    1.4003    
C -0.486927 -0.335644   0.125967    0.623608  -1.0458    -1.15093   
C  0.465952  0.624389   0.0643237  -0.762043  -0.814421   0.686545  
C  1.9026    0.443395   0.128188    0.917654  -1.24856   -0.443244  
C  2.42703  -0.833952   0.428159    0.76888    0.804213  -0.558457  
C  3.79189  -1.05574    0.243688   -0.639694  -1.97392    1.05037   
C  4.65309  -0.056503  -0.11073     0.0996346  0.576256   0.576946  
N  6.05905  -0.250876  -0.150321   -0.295981  -1.75289   -1.3547    
O  6.78903   0.669512   0.0226544   0.842834   1.73548    0.628386  
O  6.45386  -1.34933   -0.500275   -0.16849   -0.461754   0.304611  
C  4.17474   1.22655   -0.328877    0.785912   0.0533899 -0.641194  
C  2.8366    1.43691   -0.286125   -2.01877    0.79491    0.193503  
C -2.74031  -0.778417  -1.10449     0.976681  -0.190787  -0.0799278 
C -4.09775  -0.540056  -1.11094     0.200107  -0.263183   0.443906  
H -5.84774   2.12784   -0.309186   -0.841703  -0.340389  -0.101734  
H -6.70555   1.63254    1.12262    -0.603587   0.772813   0.496942  
H -7.62513   1.68118   -0.401045    0.689947  -0.719103  -0.0913918 
H -7.99555  -0.805766   0.258929    0.532498  -0.0102823  0.151056  
H -7.1712   -0.929664  -1.25312    -0.835095  -0.970731  -2.28056   
H -6.55227  -1.87059    0.124027   -0.156681  -0.31822   -0.101819  
H -4.45848   0.453452   2.10231    -0.0559907  0.241685  -0.419801  
H -2.03386   0.194994   1.99749     0.0524501  0.319171   0.450318  
H -0.170722 -1.36447    0.141403    0.827575  -0.424652  -0.00315791
H  0.242457  1.64523    0.0934329  -0.887195   1.35011   -0.314212  
H  1.75899  -1.61252    0.75166     0.206041  -0.101948   0.0243737 
H  4.20997  -2.05947    0.478458   -0.305817   0.759804  -0.283888  
H  4.92666   1.93226   -0.681407   -0.516215   0.22901    0.263274  
H  2.42619   2.4255    -0.55581     0.270574  -0.537863   0.173938  
H -2.24494  -1.22497   -1.95459    -0.0991728  0.181352  -0.268324  
H -4.6056   -0.703437  -2.02777    -0.56242   -0.286089  -0.45376   
36
Energy=-231.293996583 Properties=species:S:1:pos:R:3:forces:R:3
C  4.35245   -0.0311436  0.343     1.66439   -1.36723   -1.06048   
N  3.52822   -0.994867   1.00754  -0.45203    0.953618  -0.876494  
C  4.03921   -1.85224    1.99898  -1.18275   -0.121087   0.664574  
C  2.19926   -0.893674   0.76531  -2.27441    0.342697  -0.443726  
C  1.64494   -1.16725   -0.50161   0.485836  -0.840825   0.0532528 
C  0.304517  -1.04363   -0.728165 -0.501425  -0.0573156  0.838718  
C -0.596671  -0.636577   0.289271  0.575128   2.01606   -2.68041   
C -1.88758   -0.153581  -0.364798 -0.513358  -0.921929   2.1438    
C -2.62636    0.981166  -0.363205 -0.671082  -1.04092    1.88647   
C -4.13207    1.03953   -0.348502  0.482602  -0.308036  -2.88333   
C -5.04298    1.94788    0.236097  0.804344  -0.5651    -0.807644  
C -6.30781    2.08649   -0.335786 -0.368813   0.86694    2.00915   
C -6.73262    1.3004    -1.36891   0.0123443 -0.821146   0.0883425 
N -8.05957    1.32409   -1.87421  -0.51758    1.87298    1.32751   
O -8.23551    1.10259   -3.02741  -0.0536491 -0.941968  -1.95953   
O -8.94521    1.71743   -1.13538   0.108546  -0.217052   0.453717  
C -5.88566    0.34257   -1.90542  -0.549044   0.0833408 -0.979036  
C -4.6086     0.279802  -1.45612   0.896743  -0.704461   0.363957  
C -0.0507586 -0.398088   1.53685  -0.978225   0.406038  -0.089028  
C  1.30902   -0.465636   1.75118  -0.298751  -0.570032  -0.260581  
H  4.52126   -0.481422  -0.671234  0.0120667  0.978298   0.0881599 
H  5.30789   -0.149247   0.846037  0.436243   0.543606  -0.0234984 
H  4.12683    1.04824    0.26237  -0.602434  -0.794823   0.367977  
H  3.53606   -2.83797    2.01769  -0.0816958  0.567643  -0.0496255 
H  5.01758   -2.0135     1.69126   2.05424   -0.526269   0.128335  
H  3.95489   -1.36596    2.96262   0.303608  -0.254141   0.789054  
H  2.24804   -1.63328   -1.28148   0.0924791  0.435093   0.212238  
H -0.141525  -1.3127    -1.66067   0.10467    0.0142486 -0.579673  
H -2.37887   -1.07882   -0.612336 -0.751462  -0.226079  -0.244024  
H -2.21358    1.92406   -0.180227  0.889303   1.09381    0.625073  
H -4.72806    2.5371     1.07916  -0.0773209  0.182721  -0.00317455
H -7.02885    2.8001     0.120558  0.616339  -0.499098  -0.414507  
H -6.28925   -0.178127  -2.77357   0.421571  -0.232137   0.256747  
H -3.88887   -0.404531  -1.93793  -0.599492   0.444363   0.239924  
H -0.733956  -0.157568   2.33865   0.115565   0.300705   0.139412  
H  1.65703   -0.154448   2.70366   0.397512  -0.0925057  0.678345  
36
Energy=-231.340398233 Properties=species:S:1:pos:R:3:forces:R:3
C -2.98806  -4.99217    1.85699   -0.460774    0.558345   1.06281  
N -3.32977  -4.37135    0.619443   1.08156    -0.551497   0.217653 
C -4.37158  -4.92346   -0.147977  -0.531265    1.26509   -0.673333 
C -2.71561  -3.21553    0.270243   1.06464     1.58937   -0.171574 
C -1.32719  -3.1449     0.0367838 -0.026289   -0.639752  -0.676621 
C -0.726045 -1.96618   -0.298774  -0.529969    0.78119   -0.343444 
C -1.45834  -0.75804   -0.429759   2.29673     0.968427   2.79151  
C -0.537399  0.475085  -0.162972  -1.77914     0.255475  -2.48934  
C -0.854642  1.74488    0.184052  -0.43573     0.0133568 -0.533477 
C -0.320192  3.1201    -0.0672155  3.09281    -0.989363  -0.693976 
C  0.494223  3.70417    0.928878  -0.191545    0.103376  -1.10613  
C  1.4252    4.67087    0.548295  -0.0435513   0.465464   2.14569  
C  1.5017    5.14858   -0.729076  -0.725218   -0.109005   0.223276 
N  2.36928   6.22153   -1.06072    1.74263    -0.688198  -1.12359  
O  1.97397   7.34012   -1.01191   -0.993569    1.42083    0.480461 
O  3.47083   5.92936   -1.49219   -0.00781065 -0.342605   0.270735 
C  0.654658  4.65098   -1.70761    0.954341    0.704689  -0.560599 
C -0.165539  3.61893   -1.39324   -1.55693    -1.59226    0.270438 
C -2.82362  -0.839937  -0.228134   0.0686984   0.703957  -0.0117607
C -3.42233  -2.01646    0.167894   0.205142    0.0368185 -0.665036 
H -3.86341  -4.81639    2.53728    0.41924    -0.656017  -0.107132 
H -2.19289  -4.3925     2.29051    0.302142   -0.139779   0.0892149
H -2.68054  -6.05401    1.87686   -0.34456     0.399794  -0.438536 
H -4.34587  -4.60413   -1.20748    0.0129293   0.153693   0.573079 
H -4.16368  -5.94048   -0.129433  -0.368305   -2.18783   -0.101222 
H -5.3192   -4.65914    0.304047  -0.744886   -0.24718   -0.123543 
H -0.730423 -4.05469   -0.035693  -0.262957    0.129844   0.403691 
H  0.311328 -1.90749   -0.546423   0.519302   -0.237799   0.164035 
H  0.367431  0.312899  -0.723055   0.474681    0.193633   0.014628 
H -1.68978   1.97945    0.767509  -1.85963    -0.629531   0.827992 
H  0.405781  3.36318    1.94524    0.192691   -0.0175096  0.0594619
H  2.06876   5.134      1.32849   -0.430337   -0.481032  -0.588912 
H  0.846129  5.03993   -2.70748   -0.582865   -0.288533   0.0812203
H -0.774091  3.14041   -2.18011    0.404775    0.271802   0.448905 
H -3.40354   0.0563554 -0.395002  -0.184335    0.0343609  0.330585 
H -4.4527   -1.96683    0.414974  -0.772648   -0.25163   -0.0471584
36
Energy=-231.280018553 Properties=species:S:1:pos:R:3:forces:R:3
C -5.78911   -3.2189    -0.545115   1.11105    -1.60542    1.05513  
N -4.9519    -2.74339   -1.60187   -1.38311    -0.0028005  1.29714  
C -5.41972   -2.81877   -2.9263    -1.28159    -0.253673   0.280648 
C -3.82066   -2.07423   -1.2739     1.54498     1.15277    0.660777 
C -2.72583   -2.71054   -0.654502   0.0519714  -0.630907  -0.781522 
C -1.60127   -2.01376   -0.31804    0.318286    1.01071   -0.235746 
C -1.47322   -0.623477  -0.570491   0.235587    0.58113    3.94926  
C -0.552827   0.132739   0.463544   0.558174   -0.313923  -3.32986  
C -0.258089   1.45394    0.431769   1.27906     0.890709  -0.735581 
C  0.985927   2.28327    0.668307  -0.0698887  -2.36607    2.66605  
C  0.957912   3.52553    1.34108    0.496631   -0.868028  -0.273577 
C  2.08311    3.91776    2.06643   -1.00775     1.96182   -0.0347646
C  3.24398    3.19797    2.05995    0.312633   -0.534479  -0.781525 
N  4.4307     3.62327    2.71171    0.662456    1.15962   -0.950074 
O  4.3667     3.8406     3.87729   -0.298542    0.147104   2.17643  
O  5.42375    3.86683    2.04878   -0.320469   -0.627965  -0.382671 
C  3.32377    2.0169     1.33792    0.859182   -0.106275   0.493004 
C  2.20463    1.54744    0.734745  -0.980947   -0.860482  -1.11889  
C -2.53854   -0.0115072 -1.20447    0.19244     0.49148   -0.0525261
C -3.69683   -0.70122   -1.49113    0.690818   -0.0500313 -0.405033 
H -5.16475   -3.20358    0.387543  -0.804597    0.262099  -0.528467 
H -5.87753   -4.27444   -0.785666  -0.755559   -0.634165   0.319956 
H -6.79975   -2.81541   -0.349445   0.63264     0.407828  -0.474103 
H -6.50916   -2.64566   -3.01759    0.294018   -0.232824   0.156849 
H -4.94306   -2.02826   -3.40144    0.877791    1.11622   -1.65025  
H -5.15697   -3.7925    -3.31998   -0.0724639  -0.29184   -0.562316 
H -2.68936   -3.79744   -0.574284  -0.345564    0.291056   0.189731 
H -0.736651  -2.49174    0.088025   0.152836   -0.430921   0.384691 
H  0.163014  -0.536493   0.908979   0.103173   -0.153363   0.186603 
H -0.920648   2.17203    0.0599302 -1.66862     0.448953  -0.89732  
H  0.0605645  4.11798    1.31148   -0.02055     0.102145   0.194264 
H  2.06643    4.89486    2.59783   -0.0703449  -0.818102  -0.312578 
H  4.26398    1.47927    1.45886   -0.345106   -0.154973  -0.511212 
H  2.21866    0.560385   0.24078    0.00653408  0.607405   0.329284 
H -2.42605    1.03036   -1.46781   -0.32784     0.133091   0.181305 
H -4.50836   -0.132638  -1.86969   -0.627317    0.172089  -0.503105 
36
Energy=-232.328901744 Properties=species:S:1:pos:R:3:forces:R:3
C  0.606246  -1.73336  -5.09388  -1.89599   -0.237205   -1.02833  
N  0.389796  -2.53739  -3.93031   0.449061   1.55127    -0.246607 
C  0.809618  -3.88003  -3.91867   1.33962    0.0115551   1.16022  
C -0.0297235 -1.90141  -2.81023  -0.417134   1.245       1.70146  
C -1.31411   -1.32928  -2.70919  -0.232187  -0.586671   -0.204961 
C -1.71094   -0.678898 -1.57655   0.348007   0.262844    1.27724  
C -0.860655  -0.543736 -0.448828 -0.538104   0.394874    0.0120773
C -1.1155     0.258956  0.749426 -1.15285    0.451506    0.0970099
C -2.27936    0.866156  1.08136  -0.437524   1.71476     0.407306 
C -2.70217    1.8987    2.10367   2.31411   -1.81363     1.38882  
C -3.91287    1.79935   2.82546   0.953658   0.26215    -0.0588097
C -3.9714     2.34165   4.10941  -2.20882   -0.391947   -0.496871 
C -2.93989    3.05684   4.64814   0.110719   0.730845   -0.358953 
N -3.06139    3.73176   5.89138  -0.45911   -1.98289     0.993196 
O -2.47448    4.74756   6.07467   0.942829   1.78498    -0.251978 
O -3.67087    3.1535    6.77404  -0.587229  -0.159676   -0.0775855
C -1.77107    3.24043   3.92511   0.441217   0.307291    0.873669 
C -1.63997    2.61172   2.7317    0.542659  -0.288673   -1.4717   
C  0.38677   -1.13223  -0.543434  0.226498  -0.0822728   0.0614335
C  0.809449  -1.73757  -1.70723  -0.338915  -0.0106488   0.397371 
H -0.282854  -1.05084  -5.15374   0.979128  -0.0559523  -0.0362818
H  0.442328  -2.4503   -5.89324   0.263311   0.107105   -0.759063 
H  1.54153   -1.18125  -5.30096  -0.183595  -0.312772    0.786148 
H  0.896727  -4.30308  -2.89954   0.126925   0.431414   -0.373512 
H  0.0268863 -4.37365  -4.38937  -1.11269   -1.77247    -1.20492  
H  1.75495   -3.95405  -4.44121   0.284332  -0.492974   -0.10896  
H -2.07107   -1.52906  -3.46828   0.411578   0.225358   -0.0482475
H -2.70245   -0.300228 -1.45634  -0.435607   0.181517   -0.266737 
H -0.281437   0.357593  1.42271   0.215916   0.0418812   0.0492113
H -3.14711    0.778315  0.504986 -0.961691  -0.870628   -1.39785  
H -4.7438     1.2759    2.38653  -0.10979   -0.0997666   0.143545 
H -4.92214    2.26633   4.68195   0.784367  -0.0445506  -0.406874 
H -0.981979   3.75741   4.47078   0.0329476  0.00974633 -0.589653 
H -0.681427   2.66059   2.18647  -0.585798  -0.0205553   0.36669  
H  1.01749   -1.09973   0.33328   0.285172   0.0438591  -0.14086  
H  1.81973   -2.05948  -1.73683   0.604987  -0.534664   -0.186643 
36
Energy=-232.067017052 Properties=species:S:1:pos:R:3:forces:R:3
C -6.28094  -2.02826    1.27983    -0.0985151   1.45175   -0.630554 
N -5.08004  -2.78141    1.12362    -1.04993    -0.230064   0.998535 
C -5.17111  -4.18521    1.13639     1.27039    -0.354429   0.0604373
C -3.91613  -2.14723    0.843988    1.49762     1.33495   -0.343398 
C -3.31302  -1.25232    1.75095    -0.114891   -0.684162   0.612218 
C -2.14782  -0.611655   1.4424      0.338879   -0.326832  -0.853035 
C -1.48542  -0.808893   0.203317   -1.67867     2.05019    1.56298  
C -0.4016    0.187877   0.00581726  0.664971   -0.728013  -1.48615  
C -0.25781   1.47544   -0.387828    0.409628   -3.2798     0.0668711
C  1.05836   1.96365   -0.798631    0.942248    1.74148    0.322293 
C  1.86811   1.61597   -1.90319    -0.647425    0.582982   0.97727  
C  2.97855   2.40901   -2.19314     0.482698   -1.68009   -1.27399  
C  3.37064   3.4398    -1.38724     0.0808441  -0.196402   0.820445 
N  4.57486   4.16668   -1.58279     0.332553   -0.932786  -2.13949  
O  4.6471    5.27849   -1.17223     0.00291609  1.70843    1.23108  
O  5.42946   3.66969   -2.29526     0.0264816  -0.464091   0.161578 
C  2.63968   3.7478    -0.249943    0.285666    1.12592   -0.202253 
C  1.48393   3.07857   -0.0195771  -1.20578    -0.525422   0.568466 
C -2.06653  -1.70978   -0.669648    0.887303    0.503819  -0.27986  
C -3.27277  -2.31193   -0.383466    0.321991    0.0148957  0.443506 
H -6.59007  -1.69106    0.254812   -0.440102   -0.294536   0.526919 
H -5.97854  -1.11193    1.77858    -0.316323    0.349618   0.342402 
H -7.13813  -2.46195    1.82721     0.795214   -0.161296  -0.366597 
H -4.69235  -4.63688    2.02632     0.176182    0.0718628 -0.232555 
H -6.19146  -4.35982    1.21569    -1.74757    -1.02101   -0.196514 
H -4.7267   -4.5744     0.229091   -0.0163259  -0.637519  -0.150466 
H -3.67704  -1.17268    2.77578    -0.261117    0.0847851 -0.385444 
H -1.64119   0.0154424  2.14311    -0.0863057   0.359412   0.413151 
H  0.481574 -0.423725   0.0740847   1.00851     0.242948  -0.21964  
H -1.05905   2.14541   -0.43321    -0.952995    0.766661  -0.10828  
H  1.58854   0.776521  -2.51496     0.0515453   0.0125407 -0.138337 
H  3.61949   2.13969   -3.06149    -0.565641    0.282366   0.626147 
H  2.98868   4.63245    0.282305   -0.306256   -0.382022   0.30004  
H  0.834825  3.37527    0.822506    0.464462   -0.189894  -0.459047 
H -1.53573  -1.92422   -1.58603    -0.227041    0.0297818 -0.246711 
H -3.70751  -2.89722   -1.15393    -0.325214   -0.626039  -0.322027 
36
Energy=-231.572406804 Properties=species:S:1:pos:R:3:forces:R:3
C -5.92601   2.59278   -1.66723    -2.41388   -0.198186   -0.973081   
N -5.19204   1.62591   -2.42582     1.25955    0.503703    1.86004    
C -5.42622   1.41039   -3.79614     1.29809    0.616967   -0.41508    
C -4.15017   1.05788   -1.77245     1.70125   -0.860167    1.03091    
C -4.33367   0.217439  -0.655676   -0.482883  -0.590819   -0.57642    
C -3.26864  -0.332057  -0.00213194  1.38226   -0.00366502  0.0197469  
C -1.93046  -0.0899203 -0.406647    0.836512   2.05664     2.76708    
C -0.769048 -0.0408309  0.665113   -1.13399   -2.5323     -2.69253    
C  0.481708 -0.420568   0.311767   -2.052     -0.311913    2.02988    
C  1.3838   -0.969949   1.32246     2.15931    0.433093    0.329957   
C  1.29556  -2.15532    2.08648     0.272735   1.1002     -0.731132   
C  2.41238  -2.56493    2.81516    -1.41584   -1.20198     0.875375   
C  3.54577  -1.8076     2.90244    -0.371764   0.218578   -0.0876766  
N  4.62588  -2.19492    3.73679     1.55915    0.354895   -0.944562   
O  4.43194  -2.374      4.89447    -0.840316  -0.529424    1.71438    
O  5.73823  -2.23282    3.24063    -0.184395   0.0303948  -0.402146   
C  3.62542  -0.598175   2.22896     1.40467   -0.382167   -0.000737836
C  2.6066   -0.24304    1.40886    -0.901031   0.645727   -0.804645   
C -1.75857   0.711413  -1.52005     0.238384  -0.0681278  -0.210525   
C -2.82958   1.31362   -2.14438     0.199211  -0.730164   -0.122967   
H -6.93534   2.11195   -1.56728     0.147994   0.684604    0.683264   
H -6.08945   3.40485   -2.36985    -0.1052     0.729905    0.0952641  
H -5.59637   3.02123   -0.702742    0.398103  -0.916753   -0.748478   
H -4.61112   0.854373  -4.29778    -0.15729    0.463541    0.441275   
H -6.26223   0.794775  -3.79629    -2.00002   -1.05849    -0.898123   
H -5.58361   2.36731   -4.2775     -0.188403   0.147389   -0.564649   
H -5.32904  -0.137781  -0.387026    0.163443   0.4563     -0.0308844  
H -3.39079  -1.025      0.801504   -0.309241  -0.101409    0.506226   
H -1.04042  -0.0926605  1.70549    -0.304861   0.0168494  -0.0374995  
H  0.836399 -0.354594  -0.669432    0.371249  -0.100048   -1.1227     
H  0.388068 -2.7321     2.05693     0.0172119 -0.142972    0.0238199  
H  2.34828  -3.4973     3.41845     0.044593   0.672979   -0.581704   
H  4.59624  -0.108025   2.2994     -0.444149   0.331824   -0.158485   
H  2.69251   0.664055   0.785748   -0.0248069 -0.511568    0.473424   
H -0.749586  0.845805  -1.88252    -0.0198648  0.42391     0.003512   
H -2.60359   2.00502   -2.91644    -0.103779   0.352651   -0.750119   
36
Energy=-231.784919489 Properties=species:S:1:pos:R:3:forces:R:3
C -4.62968  -1.20564   4.3573   -1.32571   -1.17143     0.561316  
N -3.53864  -1.97015   3.84371   0.184747   1.4553      0.439462  
C -3.25456  -3.25513   4.34101   0.789294  -0.412863   -0.994008  
C -2.85924  -1.44071   2.79817   0.949062   1.01342    -1.5981    
C -2.14904  -0.227476  2.9024    0.29157   -0.439714    0.527281  
C -1.48408   0.296407  1.83154   0.679518  -0.127752   -1.8032    
C -1.47113  -0.344946  0.566034 -0.924341  -0.158475   -0.923339  
C -1.12272   0.152454 -0.806363  2.19433    1.28787     1.37956   
C  0.10272   0.69021  -1.01265  -0.436251   2.36871    -0.825682  
C  0.556128  1.6293   -2.11156  -0.525076  -2.55216    -1.32528   
C  1.77615   2.32836  -2.25114  -0.954089  -0.86012    -0.0450585 
C  2.23617   2.61904  -3.53564   1.15437    1.32319     1.08215   
C  1.49958   2.34942  -4.65389  -0.353638   0.288332    0.578117  
N  1.93363   2.77032  -5.93775   0.709979  -1.66182    -1.17367   
O  1.60027   3.82959  -6.35814  -0.554717   1.72036    -0.0285494 
O  2.55372   1.96106  -6.60523   0.17241   -0.150162    0.370419  
C  0.259843  1.73941  -4.53744   0.25297   -0.190403   -1.29771   
C -0.148897  1.32739  -3.31275  -0.818266  -0.0502444   0.95615   
C -2.14506  -1.54889   0.478315 -0.323317  -0.302105    0.294066  
C -2.86508  -2.04863   1.54195   0.4168    -0.0596017   0.00434544
H -5.23339  -1.96231   4.92554   0.254465   0.959024    0.0110007 
H -5.2595   -0.948131  3.51062  -0.241712   0.465009   -0.167891  
H -4.4651   -0.296397  4.96448   0.419052  -0.51953    -0.164797  
H -2.17601  -3.5019    4.30911  -0.417778   0.16447    -0.269723  
H -3.52353  -3.186     5.34139  -0.567937  -0.662227    1.95187   
H -3.82624  -3.98385   3.78038  -0.0978081 -0.772917    0.0918823 
H -1.98397   0.236217  3.87546  -0.411638  -0.073566   -0.254667  
H -0.884688  1.17703   1.91      0.0657266  0.550015    0.225698  
H -1.82826   0.170252 -1.61915  -0.443118  -0.211494    0.502522  
H  0.858034  0.669243 -0.290171  0.649396  -0.281129    1.4132    
H  2.33834   2.58339  -1.37023   0.19768   -0.00190645 -0.0286189 
H  3.19598   3.1693   -3.65121  -0.700047  -0.526341    0.165528  
H -0.212956  1.49782  -5.48917  -0.373277  -0.0096393   0.472598  
H -1.08414   0.750071 -3.21029   0.711595   0.460587   -0.331492  
H -2.08349  -2.08382  -0.458464 -0.324687  -0.0975288   0.00214062
H -3.44833  -2.91513   1.35708  -0.299565  -0.763153    0.20248   
36
Energy=-232.926397266 Properties=species:S:1:pos:R:3:forces:R:3
C  5.31104  -3.7901      1.56948    0.542822  -0.37626     0.051078  
N  4.82411  -2.56065     2.10547    1.33368   -0.519501    0.981286  
C  5.35502  -2.0569      3.33874    0.724978   0.795647    0.155443  
C  3.74961  -1.92054     1.57451   -1.13367    1.74813    -0.82599   
C  3.91457  -0.746176    0.810778   0.545912   0.642427    0.862436  
C  2.88552   0.00930373  0.318263  -0.252326   0.564609   -0.258476  
C  1.55087  -0.335844    0.558864   0.498949  -0.821076    0.402375  
C  0.419867  0.358659    0.0497127 -1.1362     0.286383   -0.450626  
C  0.380889  1.39971    -0.815427   0.870267  -0.644591    0.191926  
C -0.833769  1.89522    -1.40497    0.173569   0.378274   -0.197861  
C -2.07532   1.84975    -0.787565  -0.101816  -0.316146    0.48029   
C -3.19687   2.35649    -1.38302    0.183275   0.178245   -0.183749  
C -3.09692   2.91391    -2.64631   -0.36981    0.116591    0.12174   
N -4.28971   3.40167    -3.27043   -0.147415  -0.982114    1.02668   
O -5.34157   3.04525    -2.76291    0.0286254  0.304134   -0.242699  
O -4.17959   4.07601    -4.25202   -0.0491669  0.759801   -0.993776  
C -1.86368   3.04284    -3.26724   -0.969471   0.582806   -0.910325  
C -0.773027  2.53821    -2.64791    0.962316   0.0700457   0.357303  
C  1.35947  -1.51496     1.30679    0.303632  -0.0031242  -0.10287   
C  2.42868  -2.25012     1.81241   -1.31825   -1.65096    -0.811552  
H  4.54919  -4.27201     0.980237  -0.544244  -0.450708    0.104853  
H  5.75861  -4.51128     2.32021   -0.595492   0.951549   -0.720305  
H  6.04168  -3.47332     0.83239    0.916501  -0.530412   -0.217126  
H  4.86377  -2.56591     4.13719   -0.287794  -0.506091    1.08005   
H  6.46818  -2.11423     3.54476   -1.03388   -0.159904   -0.867769  
H  5.06704  -1.00456     3.41682    0.158829   0.0205779   0.00232274
H  4.8725   -0.254346    0.759719   0.471092  -0.500901   -0.268333  
H  3.13879   0.905493   -0.26202   -0.222748  -0.410053    0.277296  
H -0.540558 -0.0928294   0.325688   0.29634    0.203715    0.0209407 
H  1.34714   1.78271    -1.18269   -0.704795  -0.00083073  0.0814024 
H -2.18351   1.44473     0.195826   0.11676   -0.178943    0.395687  
H -4.12088   2.41121    -0.858373  -0.525108  -0.186512    0.162864  
H -1.86916   3.57469    -4.22389    0.326348  -0.313821    0.327714  
H  0.198469  2.70891    -3.05353    0.456121  -0.0722143  -0.424286  
H  0.356502 -1.89838     1.47482    0.144819   0.232858    0.0338716 
H  2.16625  -3.26638     2.16639    0.337348   0.78837     0.358183  
36
Energy=-231.766781628 Properties=species:S:1:pos:R:3:forces:R:3
C -2.12889   -3.15075   3.51597    0.162598    0.389318   1.26317  
N -0.843479  -3.38693   2.93671    0.302941   -0.0345029 -0.643563 
C  0.053979  -4.43344   3.33734   -0.320052   -0.511699   1.09044  
C -0.339172  -2.50732   2.03219    1.03269     0.895862  -2.44804  
C -0.353589  -2.8031    0.653082   0.736271   -0.873255   0.257373 
C  0.213171  -2.01851  -0.314106   0.72118     0.708498  -1.20339  
C  0.882209  -0.833317  0.0114926 -1.03659     1.89336    2.63709  
C  1.39803    0.303752 -0.735265   1.39215    -0.651734  -2.62855  
C  1.45524    1.65594  -0.689536  -1.51512    -0.28893    1.88726  
C  2.10484    2.59045  -1.58967    1.00951    -1.25861   -0.366611 
C  1.79557    3.89382  -1.95062   -0.72608    -0.136339   0.695475 
C  2.58225    4.61166  -2.80796    0.434116   -0.205426   0.0906471
C  3.70963    4.01658  -3.34786    0.0390732   0.203578  -0.0817747
N  4.49801    4.76149  -4.28269   -0.967062    0.890894   0.678252 
O  4.30285    5.96681  -4.29294    0.311391   -0.161952  -0.224004 
O  5.24793    4.16799  -5.00085    0.800212   -0.477092  -0.596696 
C  4.09235    2.74195  -2.95812    1.03721     0.456451  -1.09724  
C  3.29631    2.06202  -2.10268    0.0965967  -0.331743   0.321628 
C  0.89667   -0.5074    1.38259   -0.582467   -0.6922     0.564239 
C  0.328965  -1.33862   2.34494   -0.541461    1.77683    0.849268 
H -2.66411   -4.07774   3.63462   -0.551808   -0.462026  -0.456803 
H -2.79245   -2.35658   3.05446    1.25969    -1.01867    0.257155 
H -1.83853   -2.8921    4.52903   -0.912747    0.77945    0.902578 
H -0.0269137 -5.20676   2.60703    0.281661   -0.992232  -0.67619  
H  1.16002   -4.25896   3.51365   -1.29758     0.697554  -0.29007  
H -0.360056  -4.83764   4.26559    0.233101   -0.0923361  0.139732 
H -0.624831  -3.78675   0.305218  -0.676096   -0.0698697  0.22314  
H  0.1392    -2.3545   -1.35606    0.0761874   0.304838   0.357896 
H  1.95563   -0.189094 -1.54062   -0.0932627   0.605317  -0.719559 
H  0.991474   2.14812   0.181033  -0.258697   -0.16203   -0.451248 
H  0.943862   4.3895   -1.53624   -0.468774    0.036863   0.228579 
H  2.39391    5.64204  -2.99477   -0.248421    0.43299   -0.303976 
H  5.04304    2.38736  -3.36862   -0.428602   -0.16658    0.280472 
H  3.6135     1.12252  -1.71001    0.215198   -0.467782  -0.0569568
H  1.32728    0.433176  1.71587    0.00475603 -0.283251  -0.141428 
H  0.189311  -0.869421  3.33857    0.478292   -0.733547  -0.338293 
36
Energy=-231.8028262 Properties=species:S:1:pos:R:3:forces:R:3
C  4.66081   -3.19285    3.30846   0.336263  -0.468862     0.408513 
N  3.7508    -3.52947    2.26225   1.51985   -0.976102    -0.422607 
C  3.80505   -4.81744    1.63211   0.237769  -0.886286     0.643612 
C  2.95439   -2.59437    1.68129  -2.00231    1.20923     -0.981462 
C  1.57185   -2.5521     1.95775   0.0751986 -1.22344     -0.44086  
C  0.68505   -1.70608    1.3494   -0.979562   0.766       -0.694775 
C  1.10135   -0.801859   0.365835  2.65166    0.962217     1.16161  
C  0.46432    0.339205  -0.259726 -2.48176    0.764627    -1.28602  
C  0.573587   1.68856   -0.292533  2.48323   -1.68267      0.706189 
C -0.0860141  2.66307   -1.14208  -1.62451   -0.36175     -0.410778 
C  0.301329   3.08932   -2.40421   0.732163  -0.486065     0.369318 
C -0.507927   3.86894   -3.18299  -0.570473   0.259563     0.217734 
C -1.74155    4.26171   -2.69257   0.456312  -0.202679    -0.196286 
N -2.54247    5.11155   -3.52138   0.269927   1.17289      0.581846 
O -2.20424    6.28364   -3.57443  -0.0693061 -0.57996     -0.16828  
O -3.50503    4.63654   -4.04885  -0.747723  -0.338215    -0.502245 
C -2.19545    3.79921   -1.46655  -1.1925     1.18339     -0.889069 
C -1.37358    3.02348   -0.724574  0.483761  -0.731966     0.492444 
C  2.48197   -0.813698   0.082856  0.187589  -0.427743     0.515033 
C  3.3553    -1.70262    0.704494  1.1825     1.61364     -0.0293403
H  4.73901   -2.12425    3.41719   0.348599   0.488       -0.322486 
H  5.68683   -3.66851    3.23735  -1.15414    0.466613    -0.0730994
H  4.13593   -3.50309    4.2061    0.484035  -0.436729     0.88611  
H  3.15302   -4.80883    0.787886 -0.39313    0.0390795   -0.690664 
H  4.78879   -5.26171    1.28611  -0.567531   1.00086      0.519385 
H  3.37173   -5.51702    2.35271   0.127914  -0.566841     0.0116645
H  1.09824   -3.34588    2.5125    0.335647   0.000425091  0.631057 
H -0.36933   -1.76724    1.647     0.418007   0.190301    -0.200486 
H -0.303703  -0.111686  -0.899459 -0.423026   0.581583    -0.183985 
H  1.41552    2.13687    0.260086 -0.340707  -0.224032     0.126161 
H  1.23842    2.78729   -2.82069   0.440671  -0.234492    -0.0118023
H -0.245808   4.10165   -4.18757   0.300871   0.298334    -0.418649 
H -3.2166     4.08961   -1.20012   0.452053  -0.27964      0.257559 
H -1.73062    2.57389    0.174237 -0.198116  -0.0162843    0.553069 
H  2.90332   -0.0918013 -0.611779 -0.212534  -0.166541     0.0720722
H  4.42892   -1.45778    0.58468  -0.566701  -0.706449    -0.230491 
36
Energy=-232.289664139 Properties=species:S:1:pos:R:3:forces:R:3
C -2.08662   -4.57358  -1.18404    0.0358844  0.181627   0.248584  
N -1.10048   -3.86934  -1.93957   -0.0321518 -0.405456  -0.85663   
C -0.656821  -4.33025  -3.22478    0.152497  -1.0204    -0.501514  
C -0.421025  -2.80121  -1.44599    0.750164   2.56396    0.316201  
C -0.750894  -1.48927  -1.84553    0.212527  -0.399213  -1.16033   
C -0.0621029 -0.368166 -1.4701     0.421995   0.890013   0.276231  
C  1.06572   -0.450369 -0.645743  -1.36469   -1.60218    0.70321   
C  1.75519    0.635223 -0.0191865  1.42512    1.96575    0.640374  
C  1.35538    1.64161   0.793899  -1.64613   -1.28548   -1.28186   
C  2.16172    2.72047   1.3215     1.12412   -0.256917   0.61421   
C  2.08248    4.08782   1.1006    -0.76252   -0.309161  -0.442677  
C  2.9524     4.9654    1.68568    0.139887  -0.219983   0.421887  
C  3.95386    4.47641   2.50701   -0.0715974  0.223952   0.0237085 
N  4.88479    5.40346   3.07636   -0.871551   0.685192  -0.877291  
O  4.68954    6.57976   2.81333    0.305754  -0.163962   0.327713  
O  5.79397    4.97268   3.72305    0.8285    -0.26516    0.693101  
C  4.02375    3.12494   2.80981    1.19169    0.758395   0.787719  
C  3.14354    2.28485   2.22055   -0.464095  -0.55881   -0.0560305 
C  1.40658   -1.74988  -0.219806  -0.192803   0.112358  -0.304145  
C  0.697517  -2.87333  -0.637441   0.238718  -0.497538   1.90251   
H -1.64785   -5.48532  -0.815144  -0.137705  -1.07229    0.00589939
H -3.08689   -4.77619  -1.67638    1.16049    0.416009   0.259556  
H -2.19401   -3.96327  -0.293262  -0.656112   0.141351   0.12541   
H -1.40818   -4.04035  -3.92432   -0.564156   0.232336  -1.14228   
H  0.34256   -4.0359   -3.67136   -0.99624    0.0668275  1.28642   
H -0.679505  -5.42288  -3.17885    0.233732  -0.207012  -0.198961  
H -1.44118   -1.31921  -2.65591   -0.620229  -0.32952    0.216787  
H -0.413563   0.600452 -1.8473     0.297897  -0.335484   0.274815  
H  2.82219    0.593488 -0.26854   -0.0596527  0.291918   0.105981  
H  0.308198   1.62226   1.13777    0.305774   0.223982  -0.392577  
H  1.30901    4.49983   0.488396  -0.362772  -0.0147598 -0.358291  
H  2.81776    6.01679   1.59354    0.092219   0.509698  -0.266321  
H  4.7923     2.84212   3.53604   -0.356075  -0.212828  -0.351065  
H  3.10994    1.25845   2.5084     0.22212   -0.556691   0.024071  
H  2.22162   -1.89782   0.483761  -0.0801457  0.144256  -0.192724  
H  0.902303  -3.79342  -0.0556755  0.0995428  0.305217  -0.871703  
36
Energy=-232.298146235 Properties=species:S:1:pos:R:3:forces:R:3
C -0.308807   3.02941  -4.74285     0.60318    -0.271352  -0.985949 
N  0.684297   3.19309  -3.72762    -0.0338186  -0.0100791  1.29225  
C  1.63523    4.26744  -3.67812     0.341061    0.5919    -0.869296 
C  0.853726   2.23172  -2.78249     0.0521453  -1.17541    2.45019  
C  0.34494    2.40481  -1.47834     0.548409    0.890303   0.195968 
C  0.548505   1.53188  -0.444509    0.088828   -0.224608   0.752353 
C  1.31461    0.372899 -0.612326    0.0800815   0.520196  -1.07989  
C  1.58773   -0.598142  0.390543   -0.34554    -1.53856    1.18486  
C  1.33311   -0.534745  1.71904    -0.396025    1.80789    0.330598 
C  1.47502   -1.5499    2.74656    -0.050306   -0.946166  -1.1997   
C  1.71719   -1.46072   4.10968    -0.0749397   0.990061  -0.197184 
C  1.77493   -2.56991   4.90691    -0.128482   -0.386904  -0.268742 
C  1.60659   -3.82021   4.3368     -0.00853494  0.137278   0.430095 
N  1.71034   -4.96601   5.18926     1.1297      0.590342   0.0971997
O  2.63033   -4.95701   5.9921     -0.434132   -0.0084701 -0.0543641
O  0.932924  -5.86006   5.02598    -0.70396    -0.918083  -0.0954158
C  1.29236   -3.94825   2.99221    -0.0397927  -1.51105    0.679965 
C  1.23523   -2.83092   2.23323    -0.215928    0.122291  -0.367864 
C  1.82124    0.169098 -1.91161    -0.283336    0.173782   0.0261712
C  1.61408    1.08805  -2.93724    -0.372266   -1.83458   -1.04096  
H -0.669874   3.99072  -5.06747    -0.58407     0.499113   0.21878  
H -1.16931    2.31716  -4.55249     1.32912     0.892471   0.247082 
H  0.311721   2.69751  -5.56885    -0.56085    -0.743191  -1.17704  
H  1.08829    5.13833  -3.39469    -0.229361    1.22313    0.393334 
H  2.56482    4.23491  -3.03032    -1.3919     -0.850212  -0.575934 
H  1.96618    4.42943  -4.70802     0.388034    0.146239  -0.134311 
H -0.0529162  3.35679  -1.16595    -0.563518    0.132531  -0.476489 
H  0.10274    1.77539   0.528128    0.259586   -0.223299  -0.404628 
H  1.91336   -1.56718  -0.00614222  0.355462    0.431612   0.105849 
H  0.898405   0.403154  2.10192     0.47102    -0.198593  -0.139229 
H  1.83136   -0.509837  4.58465     0.0767874   0.510948   0.0318085
H  1.85595   -2.48339   5.96426     0.313493    0.0574328  0.498701 
H  1.09031   -4.9677    2.64875     0.0539938   0.501913  -0.185011 
H  0.900734  -2.88845   1.22215     0.0087357  -0.249821  -0.45261  
H  2.36198   -0.742984 -2.15012     0.00547384  0.19325    0.185863 
H  1.84586    0.709891 -3.95225     0.311657    0.677684   0.58354  
36
Energy=-232.137510295 Properties=species:S:1:pos:R:3:forces:R:3
C  2.47969    4.94516   -2.60769  -0.948412    0.44079    -0.942043  
N  2.87277    3.60611   -2.91743   0.498188   -0.260695    0.0884902 
C  3.61979    3.2312    -4.08456   0.110815    1.12875    -0.631286  
C  2.40856    2.57667   -2.16183   0.0998892  -2.30777     1.64131   
C  3.23373    1.95973   -1.19845   0.758581   -0.240905   -0.917387  
C  2.87874    0.862687  -0.46174  -0.161044   -0.697587    0.646284  
C  1.63337    0.246852  -0.629414 -0.286948    1.97953    -0.256964  
C  1.07337   -0.776619   0.195267 -0.739762   -2.03025     1.01957   
C  0.9425    -0.900588   1.53738   1.3801      1.68752     0.00424905
C  0.391691  -1.99587    2.31209  -1.03419    -0.416528   -1.06491   
C  0.765529  -2.53999    3.53229   0.623587    0.839967   -0.119588  
C  0.0789142 -3.57616    4.1016   -0.659602   -0.0820881  -0.130401  
C -1.00909   -4.11228    3.43419   0.182964   -0.0413189  -0.0774095 
N -1.68229   -5.23797    4.00899  -0.100217    0.765616    1.26373   
O -2.09466   -5.06686    5.14551   0.0629874  -0.255965   -0.267714  
O -1.76212   -6.25273    3.38108  -0.19718    -0.64101    -0.595437  
C -1.45794   -3.55169    2.24789  -0.888514   -1.42847     0.38735   
C -0.760887  -2.52287    1.71554   0.00494329  0.509988   -0.269813  
C  0.783852   0.854551  -1.57565   0.351696   -0.00875857  0.0234443 
C  1.18348    1.95813   -2.32514  -1.86587     0.544588    0.428362  
H  3.32004    5.61409   -2.68649   0.626134    0.321475    0.509955  
H  1.90381    5.13003   -1.64946   0.830946   -0.73228    -1.19139   
H  1.88479    5.17814   -3.48479  -1.0107      1.08419     0.0383979 
H  4.45351    2.6512    -3.75831   0.742923   -0.698605    0.107753  
H  3.15097    2.67661   -4.9549   -0.312369    0.538649    1.08637   
H  4.02701    4.16602   -4.48045   0.0261699  -0.0870251  -0.253977  
H  4.28553    2.19051   -1.14751   0.0297575   0.726488    0.125628  
H  3.60796    0.469921   0.257974 -0.457297    0.028862   -0.263573  
H  0.667923  -1.58906   -0.419524  0.097372   -0.0585938   0.229985  
H  1.24556   -0.0374036  2.15243   0.286115   -0.386823   -0.25755   
H  1.58806   -2.13634    4.08304   0.439403    0.252571    0.0672986 
H  0.309547  -3.91492    5.08348   0.294302   -0.325314    0.395645  
H -2.3758    -3.98459    1.83776   0.411445    0.373511   -0.167486  
H -1.1363    -2.00955    0.859361 -0.20379     0.0205783  -0.488217  
H -0.229977   0.488283  -1.71416   0.232338   -0.07021     0.0522602 
H  0.361577   2.48585   -2.84759   0.775253   -0.472877   -0.220938  
36
Energy=-231.969895037 Properties=species:S:1:pos:R:3:forces:R:3
C  6.17328  -2.80089    1.62631  -0.526427  -0.0947764  0.188997 
N  5.7347   -1.693      0.838202  1.79472   -0.308879  -0.674692 
C  6.6772   -0.807516   0.217438  0.0462808  0.361363  -0.534859 
C  4.42131  -1.37235    0.702625 -2.35364    0.257049  -1.38073  
C  3.71759  -1.6969    -0.475964  0.749953   0.54809   -0.375187 
C  2.42395  -1.33191   -0.731953 -1.47946    0.443909  -0.33714  
C  1.68835  -0.572377   0.184736  1.90266    1.24754    1.83218  
C  0.369276  0.0223379  0.19109  -2.432     -0.430897  -2.18554  
C -0.138373  1.23205   -0.144549  2.62337   -0.842195  -0.656775 
C -1.48      1.55865   -0.580792 -1.28232   -0.282057   1.12331  
C -2.10536   1.07746   -1.72189   0.780494  -0.327499  -0.125738 
C -3.43362   1.2937    -1.96306  -0.258526   0.162256   0.417803 
C -4.17343   2.03014   -1.05369   0.0467468 -0.300444  -0.504809 
N -5.54503   2.28163   -1.38091   0.150927   1.09253    1.31366  
O -5.96914   3.37789   -1.05022  -0.041942  -0.284246  -0.232035 
O -6.18731   1.40385   -1.87827  -0.465276  -0.618259  -0.682674 
C -3.60382   2.46769    0.132542 -1.67569    0.690101  -0.219992 
C -2.2897    2.23061    0.343808  0.883872  -0.220149   0.3069   
C  2.36464  -0.248624   1.37811   0.650607  -0.415853  -0.204871 
C  3.68931  -0.617003   1.59913  -0.609271  -0.60879    1.97248  
H  6.90331  -2.44703    2.33462   0.857834  -0.0966152  0.206747 
H  6.54297  -3.73071    1.09455  -0.42219    0.999701   0.269037 
H  5.30244  -3.00867    2.23947  -0.155269  -0.778375   0.0671682
H  7.57442  -0.871184   0.790919  0.898907  -0.0237998  0.312964 
H  6.9697   -0.935412  -0.870189 -0.608698  -0.33745    0.814521 
H  6.30615   0.214958   0.332827 -0.0214714  0.0739045 -0.191639 
H  4.24004  -2.06722   -1.34317   0.291219  -0.593812   0.230413 
H  1.98271  -1.64203   -1.68755   0.039592   0.25429    0.423963 
H -0.338582 -0.812965   0.251302 -0.452067   0.314479   0.0799606
H  0.582627  2.048     -0.31661  -0.21184   -0.255867   0.231505 
H -1.56801   0.488204  -2.43382   0.422661  -0.208362  -0.191639 
H -3.92523   0.832094  -2.78603  -0.201026  -0.0355611 -0.563138 
H -4.28591   2.96448    0.829697  0.548567  -0.0967451 -0.0762596
H -1.84881   2.4674     1.28562   0.186984   0.328429   0.449272 
H  1.8437    0.272648   2.17692   0.0782625  0.0178759 -0.290553 
H  4.02784  -0.521772   2.6495    0.243469   0.369114  -0.812613 
36
Energy=-232.479806445 Properties=species:S:1:pos:R:3:forces:R:3
C  6.11801      2.38033  -2.29594    -0.370573  -0.21804    -0.415268 
N  5.49587      2.18649  -1.02523     1.90264    0.963893    0.0962858
C  6.18074      2.58411   0.17115     0.580964   0.947859    0.138811 
C  4.33316      1.49996  -0.873691   -2.42329   -0.433519    0.631693 
C  3.11667      2.18048  -0.657619    0.577674   0.485426    0.720916 
C  1.91972      1.56758  -0.404772   -1.02385   -0.407558    0.455941 
C  1.81927      0.173988 -0.326482    1.97313   -0.0533654   0.277432 
C  0.687991    -0.638054  0.00379368 -2.07374    0.00510708 -0.407833 
C -0.213552    -0.515074  1.00672     0.940555   1.12224    -0.635713 
C -1.50773     -1.14341   0.998281   -0.0465986 -0.372131    0.615056 
C -1.86741     -2.14999   0.113901    0.332367  -0.175138   -0.326029 
C -3.08925     -2.76058   0.173037   -0.217928   0.166302    0.255527 
C -4.00266     -2.35114   1.12941    -0.119341  -0.00547258 -0.602424 
N -5.30237     -2.95311   1.11661     0.485524  -0.381996    1.57981  
O -5.68802     -3.34766   2.20593    -0.31784    0.174583   -0.199184 
O -5.88444     -3.08149   0.0797483  -0.338472  -0.0362479  -0.803435 
C -3.65678     -1.39887   2.0763     -1.51356   -0.554172    0.258664 
C -2.43776     -0.820036  1.99452     1.02486    0.352925    0.28534  
C  3.01886     -0.529765 -0.554655    0.0631857  0.405863   -0.305399 
C  4.22566      0.124741 -0.78827     0.183566  -1.48276    -1.51011  
H  6.95085      1.70218  -2.37556     1.03326   -0.0121583  -0.178639 
H  6.42468      3.43311  -2.58164    -0.48596   -1.00074     0.592789 
H  5.38948      1.97246  -2.98904    -0.121176   0.437832   -0.601744 
H  5.70778      2.11606   1.00492    -0.270552  -0.446797    0.648734 
H  7.29612      2.41922   0.287733   -1.07745   -0.176914   -0.762386 
H  6.00165      3.65821   0.274525    0.371763   0.376221    0.323923 
H  3.10782      3.24025  -0.46027     0.297211   0.290234   -0.605114 
H  1.03947      2.20437  -0.250893    0.277204  -0.441332   -0.0158205
H  0.42094     -1.30612  -0.823726    0.239712  -0.102539    0.386768 
H -0.000903136  0.238974  1.78223    -0.233485  -0.538809   -0.266843 
H -1.17848     -2.50356  -0.623106    0.302132  -0.0848816  -0.223559 
H -3.31437     -3.6005   -0.440063   -0.206622  -0.25884    -0.512632 
H -4.40973     -1.202     2.84597     0.50246    0.199468   -0.19045  
H -2.1077      -0.158802  2.76348    -0.0107199  0.525719    0.327706 
H  3.01675     -1.61605  -0.58878    -0.0874332  0.213948    0.181884 
H  5.0329      -0.520029 -1.18775    -0.14963    0.515796    0.785304 
36
Energy=-231.787670212 Properties=species:S:1:pos:R:3:forces:R:3
C  6.11372   -2.97847     1.42412    0.480608  -0.340583  -0.168152  
N  5.70804   -1.67837     0.99834    1.46546    0.863187  -0.138203  
C  6.60971   -0.562421    1.02663    0.273659   0.595687   0.22864   
C  4.41853   -1.38529     0.686171  -2.00463    0.648177  -1.29417   
C  4.02167   -1.21842    -0.657065   0.751793   0.741874   0.0491584 
C  2.76974   -0.834092   -1.0536    -1.48155    0.437116  -0.525263  
C  1.76504   -0.556675   -0.119832   0.743074   0.382864   3.079     
C  0.382589  -0.110322   -0.153091  -1.58997    0.422896  -2.95697   
C -0.328617   0.96711     0.25568    2.94187    0.150453   0.13416   
C -1.57735    1.50178    -0.252652  -1.3165    -1.26532   -0.102006  
C -1.75763    2.26506    -1.39703    0.916125   0.0182051  0.0688719 
C -3.0022     2.55405    -1.88361   -0.317478  -0.294012   0.232256  
C -4.11636    2.08927    -1.20594    0.215016   0.338001  -0.450055  
N -5.39803    2.47169    -1.71854   -0.453537  -0.828606   1.48241   
O -6.28574    2.56533    -0.885346   0.0562705  0.143971  -0.330514  
O -5.53071    2.60224    -2.89995   -0.0774061  0.384616  -0.962379  
C -3.97862    1.26448    -0.0996928 -1.74734    0.463425  -0.242755  
C -2.73366    0.991618    0.351264   0.742651  -0.397467   0.259056  
C  2.1324    -0.731575    1.22953    0.980391  -0.261742  -0.0334752 
C  3.42201   -1.10312     1.60127   -1.03349   -1.40251    1.39565   
H  5.34539   -3.42194     2.03474   -0.204659  -0.0957348  0.771938  
H  7.12336   -3.04217     1.93459   -1.26527    0.310118  -0.647419  
H  6.08691   -3.56685     0.512759   0.663878  -0.800207  -0.24998   
H  7.58642   -0.977082    1.13633    0.896686  -0.134289  -0.0497425 
H  6.66154    0.186708    0.177537  -0.608179  -1.15513    0.51597   
H  6.40668    0.00164971  1.94154    0.0465698  0.528309   0.103744  
H  4.75601   -1.17184    -1.44491    0.319903  -0.61525    0.0301821 
H  2.5798    -0.736085   -2.12986   -0.0755277  0.0475395  0.473326  
H -0.0799536 -0.749967   -0.914227  -0.704591   0.250484  -0.00694672
H  0.176996   1.67332     0.934529  -0.0577919 -0.291596  -0.127982  
H -0.918641   2.62207    -1.9551     0.499101   0.0793132 -0.0825183 
H -3.12619    3.04934    -2.81707   -0.0661974  0.473121  -0.354959  
H -4.91185    0.873731    0.318015   0.539649   0.0393289  0.11272   
H -2.59317    0.284025    1.13679   -0.0376259 -0.234379   0.531994  
H  1.39266   -0.612518    2.01681    0.153629   0.12844   -0.233132  
H  3.5227    -1.44004     2.65166    0.355426   0.669699  -0.51245   
36
Energy=-232.041784072 Properties=species:S:1:pos:R:3:forces:R:3
C  1.48556    3.97027    4.20438   1.15147   -0.203548    0.828599  
N  0.7579     2.74328    4.1131   -0.471066  -0.0625334  -0.0486266 
C  0.125504   2.09409    5.22632   0.302974   0.828952    0.962557  
C  0.768801   2.04185    2.94945  -1.02424   -1.37959    -2.22478   
C -0.342216   2.06853    2.08079  -0.593573  -0.532752    0.906377  
C -0.451488   1.32294    0.938685 -0.323319  -0.854854   -1.16166   
C  0.561747   0.440644   0.547257  2.94436    1.11771     0.512804  
C  0.854452  -0.300105  -0.667779 -2.21025   -1.10654    -0.934641  
C  1.85632   -0.496414  -1.55744   0.117969   0.600121    2.05228   
C  1.8227    -1.48855   -2.59936   0.0785279  0.203812   -0.393996  
C  0.705554  -2.2589    -2.8879   -0.436696   0.00379904  0.244468  
C  0.688074  -3.14359   -3.93012   0.242023   0.232932   -0.258968  
C  1.82286   -3.2909    -4.70933  -0.522105  -0.209613    0.0304539 
N  1.77537   -4.27317   -5.75071   1.68983    0.306708    0.10948   
O  2.80069   -4.91662   -5.911    -0.318371  -0.00911588 -0.0636811 
O  0.78889   -4.34998   -6.42253  -0.964465  -0.288484   -0.395734  
C  2.93479   -2.4895    -4.49861   0.320977  -1.17708    -1.17275   
C  2.91676   -1.61917   -3.46422   0.0815498  0.925849    0.61952   
C  1.69025    0.407589   1.3909   -0.075636   0.666887    0.611552  
C  1.76145    1.16331    2.55843   1.90704    0.195866   -0.542363  
H  0.876392   4.74337    4.64153  -0.56328    0.645708   -0.247025  
H  2.01713    4.34916    3.27816  -0.894824  -0.887102    1.01362   
H  2.18566    3.71943    4.99459   1.22849    0.723084    0.135682  
H -0.844383   1.78237    4.90996  -0.81344   -0.462629   -0.205694  
H  0.597198   1.21436    5.76336   0.242531   0.788933   -0.874348  
H -0.0279769  2.88082    5.9706   -0.0133952 -0.155115    0.233198  
H -1.27079    2.5201     2.39059   0.175273   0.693211    0.114663  
H -1.36718    1.42749    0.343196  0.465147  -0.115616    0.0929026 
H -0.0568894 -0.893456  -0.80853   0.0834151 -0.117303   -0.685732  
H  2.8132     0.0121571 -1.35507  -0.486376  -0.11614    -0.455906  
H -0.193385  -2.15488   -2.31878  -0.259538   0.0589025   0.271388  
H -0.205809  -3.65036   -4.20616  -0.392674  -0.458247   -0.00134071
H  3.75077   -2.61428   -5.21741  -0.109117   0.254102    0.512166  
H  3.715     -0.92329   -3.33761   0.570873   0.19        0.106785  
H  2.55596   -0.191828   1.12179  -0.294499   0.0367565   0.0400086 
H  2.77435    1.23946    3.00024  -0.835586  -0.337067    0.268745  
36
Energy=-233.811499271 Properties=species:S:1:pos:R:3:forces:R:3
C -2.28108  -4.49607    0.145615  -0.0605403 -0.571557  -0.22273  
N -2.17251  -3.38896    1.03174   -0.786963   0.571924   0.937614 
C -3.16629  -3.26251    2.09828    1.23431   -0.0442459  0.686866 
C -1.35672  -2.3385     0.739808   0.0629093  0.610558   0.178509 
C -0.23141  -2.52332   -0.0764617 -0.0845926 -0.656603   0.0877251
C  0.631016 -1.49394   -0.310923   1.19626    0.186292  -0.14632  
C  0.504555 -0.250652   0.329119   0.471156  -0.0338209 -0.710049 
C  1.4406    0.838105   0.165548   0.344275   0.0942109 -0.446801 
C  2.68691   0.82257   -0.389172  -0.699907   0.314605   0.465408 
C  3.61103   1.91859   -0.602542  -0.589847   0.238394  -0.187406 
C  3.17556   3.26591   -0.645659  -0.393573  -1.06901    0.469795 
C  4.04201   4.26511   -0.923055   0.671234   1.57632   -0.0282267
C  5.39022   4.00637   -1.21846   -1.02368   -0.120297  -0.115284 
N  6.25975   5.03926   -1.66646    0.0691253  0.769929   0.383896 
O  5.90207   6.21766   -1.63488   -0.171962  -1.0483     0.0471266
O  7.36494   4.69648   -2.03876    0.301624  -0.0612592 -0.192971 
C  5.8146    2.67523   -1.21946    0.334863   0.618813   0.0196916
C  4.96318   1.65667   -0.898097  -0.574561  -0.727763  -0.0932096
C -0.656092 -0.0436113  1.08233    0.691121   0.625232   0.107309 
C -1.55893  -1.02662    1.26985   -0.67055   -1.64188   -0.266933 
H -3.28476  -4.90893    0.177289  -0.190925  -0.0243208  0.09998  
H -1.58512  -5.3079     0.37868    0.0852169 -0.0126491  0.148301 
H -2.09191  -4.18339   -0.872671   0.0588722  0.0964363 -0.338874 
H -2.75209  -2.5483     2.83934   -0.494218  -0.130366  -0.491333 
H -4.15177  -2.97429    1.75768   -0.157272   0.205616  -0.159837 
H -3.25365  -4.18349    2.69161    0.0232331 -0.161009  -0.54664  
H  0.037809 -3.51348   -0.455977  -0.3541     0.434944   0.0239688
H  1.50127  -1.70904   -0.954928  -0.497275   0.322949   0.416377 
H  0.998416  1.75098    0.522048   0.278358   0.468432   0.144168 
H  3.0605   -0.122486  -0.702244   0.30112   -0.642976  -0.12663  
H  2.13868   3.50525   -0.454954   0.0574082 -0.115001   0.0181279
H  3.70297   5.307     -0.884029   0.189256  -0.396562  -0.217192 
H  6.84655   2.5505    -1.46641    0.401349  -0.475729  -0.117547 
H  5.26616   0.601108  -0.945872   0.0900109  0.641848   0.125292 
H -0.812876  0.899187   1.58859    0.0203496  0.114081  -0.160142 
H -2.46988  -0.813396   1.79353   -0.132085   0.0427748  0.207971 
36
Energy=-233.111749165 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83591  -0.911037  -0.540044    0.47426   -0.0174506  0.355177   
N  5.72415  -1.56507   -1.13939    -0.691514  -1.08122   -0.836128   
C  5.96175  -2.54738   -2.20207     0.719333   1.8966    -0.957243   
C  4.45107  -1.15057   -0.891055   -0.657174   0.0178969 -0.157511   
C  4.13862  -0.513817   0.318778    0.343564  -0.19811    0.155525   
C  2.85257  -0.164504   0.605899   -0.919159   0.297714   0.87505    
C  1.77752  -0.517021  -0.225607   -0.0800776  0.734984   0.271726   
C  0.380302 -0.202974  -0.00914031 -0.488668   0.531966   0.803264   
C -0.14082   0.807736   0.744609   -0.600115   1.30084   -1.14518    
C -1.50511   1.44494    0.757932    0.812331  -2.49893    1.02046    
C -1.87073   2.52123    1.60332     1.43355   -0.500364  -0.809871   
C -3.16701   2.75535    1.9049     -1.45248    0.876402   0.310483   
C -4.19292   1.92257    1.42967     0.924329   0.164082   0.534566   
N -5.53502   2.07057    1.87748    -0.386411   0.719607   0.230204   
O -5.81497   2.89079    2.75293     0.669953  -0.5531    -0.605839   
O -6.37279   1.38195    1.32837    -0.226992  -0.266372  -0.0709782  
C -3.83315   0.834337   0.630696   -0.674943   0.422509  -0.128572   
C -2.53262   0.608441   0.279642    0.357136  -0.156808  -0.234358   
C  2.09693  -1.0841    -1.46403    -0.833767  -0.306642   0.339759   
C  3.36992  -1.37391   -1.79885     1.73426    0.029098   0.393358   
H  6.56724  -0.55615    0.450264    0.169863   0.0145677 -0.000676032
H  7.20552  -0.0512108 -1.10735    -0.118128   0.0500411 -0.241103   
H  7.65748  -1.60515   -0.423063    0.236619  -0.253364   0.00463261 
H  6.88969  -2.18877   -2.69315    -0.0627009 -0.695894   0.235802   
H  6.02159  -3.59146   -1.9254      0.0670404  0.0400295  0.486479   
H  5.22003  -2.43747   -3.0056      0.114811  -0.241266   0.398464   
H  4.89276  -0.377569   1.09957    -0.38786    0.125971  -0.438306   
H  2.67401   0.325421   1.57875    -0.124061  -0.327168  -0.618408   
H -0.254483 -0.909546  -0.512888   -0.368706   0.108503  -0.313814   
H  0.553285  1.45488    1.22433     0.701701   0.315689   0.420798   
H -1.10864   3.1677     2.0157      0.078123  -0.0721727 -0.0477163  
H -3.43731   3.63309    2.50366     0.0495546 -0.481989  -0.102787   
H -4.66071   0.235838   0.316987   -0.121818  -0.567275  -0.263768   
H -2.22626  -0.27184   -0.303056   -0.481368   0.54411    0.276786   
H  1.31005  -1.36532   -2.15068    -0.0727021  0.195377  -0.00753812 
H  3.58588  -1.74287   -2.78209    -0.137786  -0.167867  -0.132732   
36
Energy=-232.914868598 Properties=species:S:1:pos:R:3:forces:R:3
C  4.99175   2.60712     3.46626   0.0795284   0.255286    0.538616 
N  5.18272   1.76493     2.33622   0.999725   -0.873894    0.0615553
C  6.54839   1.63992     1.82018  -0.977864    0.466384   -1.61293  
C  4.12183   1.27168     1.63949  -0.131901   -0.271518   -0.569755 
C  2.88422   1.08804     2.27302   0.318831   -0.0378324   0.378863 
C  1.83961   0.524329    1.60263  -1.17448    -0.671339   -0.11522  
C  1.97553   0.00446646  0.305454 -0.487769    0.647618    0.156892 
C  0.942096 -0.615692   -0.499321 -1.70845    -0.21332    -0.179956 
C -0.402199 -0.387919   -0.452097 -0.0529414   0.984287   -0.663454 
C -1.61292  -0.664574   -1.29917   1.73007    -2.32018     0.296772 
C -2.74696  -1.22194    -0.658799  1.04343     1.17215     0.230402 
C -3.6909   -1.87772    -1.36945  -1.62915    -0.691639   -0.61472  
C -3.56607  -2.0678     -2.75515   0.706689   -0.0620196   1.01892  
N -4.46766  -2.89542    -3.48037  -0.981617   -0.61538     0.117315 
O -4.94906  -3.90074    -2.95584   0.678879    1.00042    -0.0214622
O -4.76063  -2.53443    -4.60351   0.235556    0.0458997  -0.245433 
C -2.42787  -1.55722    -3.38432  -1.05092    -0.0327724  -0.334836 
C -1.4858   -0.853623   -2.68926   0.865758    0.3739      0.546092 
C  3.1853    0.254498   -0.351223 -0.51308    -0.873926   -0.240349 
C  4.20896   0.873713    0.269495  0.906959    0.932181    1.51532  
H  5.15685   3.64627     3.1984    0.1308      0.428748   -0.092022 
H  5.65912   2.37389     4.3017    0.0749164  -0.189017   -0.154226 
H  3.97456   2.52324     3.82507   0.00500777  0.116411    0.119959 
H  6.59122   2.38611     1.0003    0.707754    0.134808    0.390527 
H  7.34693   1.77306     2.53772  -0.346827    0.18968     0.259199 
H  6.71289   0.696757    1.2805   -0.267978   -0.114537    0.562902 
H  2.75717   1.2927      3.34022  -0.0404888   0.00978299 -0.568367 
H  0.896315  0.400354    2.16225   0.471895   -0.059812   -0.519208 
H  1.36154  -1.3533     -1.15959  -0.174665   -0.126171   -0.527201 
H -0.739991  0.346253    0.238988  0.131199    0.536731    1.07669  
H -2.86553  -1.12504     0.411398  0.109038    0.0395258  -0.026932 
H -4.59536  -2.24202    -0.868221  0.429687   -0.0501325  -0.226903 
H -2.39084  -1.75041    -4.43445   0.415592    0.0676698  -0.495422 
H -0.559562 -0.491564   -3.15755  -0.600656   -0.219592    0.0841496
H  3.34233  -0.112102   -1.35656  -0.164493    0.0985811  -0.0702294
H  5.0957    1.1113     -0.284369  0.261957   -0.0769837  -0.075539 
36
Energy=-232.547856081 Properties=species:S:1:pos:R:3:forces:R:3
C -3.9932     2.28439   -1.53092   -0.461843   -0.0359974  -0.427729 
N -3.34769    1.85381   -0.338958  -0.135349   -0.480859    0.911928 
C -3.96389    2.21377    0.941137   1.68847     0.93747     0.0314803
C -2.09684    1.31756   -0.383944   0.682535   -0.232237    0.467125 
C -1.65022    0.662135  -1.54055   -0.684381    0.0330779   0.0870073
C -0.428736   0.0574065 -1.56625    1.37228    -1.38261    -0.203554 
C  0.383681  -0.0379536 -0.425075   0.544143    1.58532     0.490699 
C  1.67249   -0.681466  -0.146652   1.23713    -0.659971   -1.36757  
C  2.9151    -0.194381   0.136026  -1.04507    -0.615887    1.6593   
C  4.13467   -0.932905   0.605014  -0.465976    0.13856    -2.05998  
C  5.25532   -0.378456   1.27098   -2.07619     0.363561   -0.250586 
C  6.44676   -1.01609    1.26985    1.78602    -0.895426    0.353187 
C  6.63168   -2.22442    0.578747  -1.02993     1.21371    -0.314829 
N  7.91423   -2.82265    0.433145   1.73598    -0.0534898  -0.0438503
O  8.7595    -2.31378   -0.304504  -1.28502    -0.184662    0.625234 
O  8.13607   -3.81116    1.10486   -0.247471   -0.0635594  -0.119986 
C  5.54054   -2.75313   -0.115465   0.938495   -0.488231    0.503284 
C  4.3177    -2.14522   -0.0885748 -0.551931    0.278039    0.0794896
C -0.0274811  0.678385   0.704125   0.384271   -0.318518    0.0088657
C -1.19985    1.34288    0.728537  -1.85213     0.708995   -0.763905 
H -4.87323    1.67567   -1.71491   -0.374705   -0.192144   -0.164483 
H -3.35935    2.2218    -2.4209     0.0237146   0.0630729   0.395781 
H -4.3237     3.31002   -1.43448   -0.0971145   0.465421    0.0888763
H -3.58991    3.24064    1.13222   -0.781936    0.0834774   0.199643 
H -5.04259    2.15356    0.996039  -0.0146203  -0.0166853  -0.487859 
H -3.53608    1.65346    1.78429   -0.246286   -0.376781   -0.528274 
H -2.30555    0.529647  -2.40653    0.367118    0.231025    0.356435 
H -0.142013  -0.448187  -2.50461    0.0652814   0.23606     0.619236 
H  1.51348   -1.72559   -0.347828   0.52668    -0.729427    0.232908 
H  2.99219    0.85229    0.307047   0.00965727  0.822984   -0.0124238
H  5.16355    0.56603    1.78895   -0.0973153  -0.00913823 -0.0329851
H  7.28404   -0.607611   1.84786   -0.284033   -0.0939476  -0.374135 
H  5.75567   -3.66453   -0.629823  -0.327355   -0.398938   -0.449181 
H  3.46375   -2.51818   -0.671639   0.682532   -0.00736602  0.34314  
H  0.564768   0.65124    1.6087     0.149605    0.0623178  -0.119567 
H -1.45115    1.93813    1.58414   -0.135259    0.0127738   0.267274 
36
Energy=-233.140864549 Properties=species:S:1:pos:R:3:forces:R:3
C  5.97681    2.75071   -1.86902    0.585084   0.233498   0.24297   
N  4.95406    2.00031   -2.51218    0.44899   -0.173637  -1.30626   
C  4.88651    2.09969   -3.97155   -1.64578   -0.437719   0.330214  
C  3.95117    1.4194    -1.79737   -0.665981  -0.263772  -0.0552617 
C  4.15849    1.05039   -0.460348   0.520375   0.0349729 -0.377772  
C  3.18478    0.400221   0.237903  -0.91187   -1.03014    1.07462   
C  1.99021   -0.0268371 -0.363791  -0.182546   1.32857   -0.0604489 
C  0.840841  -0.728179   0.19429   -0.481441  -0.399533   1.78814   
C -0.0518792 -0.308315   1.13663    1.06052   -0.515515  -0.706395  
C -1.11105   -1.03698    1.80618   -0.413963  -0.411523  -0.757601  
C -1.58252   -2.27356    1.30086    1.0164     0.790842  -0.0145128 
C -2.62319   -2.90835    1.88407   -1.17353   -1.40709    0.67149   
C -3.30079   -2.35183    2.98089    0.424929   0.839586  -0.491207  
N -4.48463   -2.93159    3.51652   -0.855308  -0.147509   0.0630064 
O -5.38485   -2.22782    3.97682    1.21618   -0.174082  -0.330242  
O -4.57066   -4.14143    3.43614    0.0160493 -0.280468  -0.00517233
C -2.86664   -1.11165    3.45577   -0.48948   -0.565284   0.184841  
C -1.78897   -0.477      2.90669    0.695555   0.66777   -0.615492  
C  1.75302    0.405817  -1.67293   -0.292395  -0.772243   0.242216  
C  2.67374    1.11114   -2.35951    1.82859    0.907345  -0.218358  
H  5.66796    3.78387   -1.74242   -0.0707829  0.475898   0.0411935 
H  6.92473    2.75657   -2.41598   -0.215879  -0.211769  -0.118861  
H  6.16861    2.34736   -0.883641   0.227039   0.0461912  0.0892986 
H  3.82976    2.36058   -4.18614    0.677437   0.519431  -0.408464  
H  5.58031    2.79832   -4.41966   -0.0232593  0.143427   0.348141  
H  4.98957    1.1283    -4.47521    0.405768  -0.0532801  0.35573   
H  5.13346    1.17885    0.0190928 -0.590559   0.0632835 -0.127037  
H  3.41582    0.130584   1.28302   -0.375766   0.0469718 -0.583926  
H  0.830033  -1.73751   -0.175963  -0.444457  -0.420386  -0.0524972 
H  0.034617   0.699902   1.46332    0.227592   0.706313   0.276909  
H -1.1085    -2.72113    0.438436   0.0130769  0.0987503  0.0767629 
H -2.93019   -3.89696    1.52297   -0.0678936  0.464754   0.101375  
H -3.43537   -0.741325   4.28093   -0.0431942  0.545448   0.340764  
H -1.46738    0.522319   3.23261   -0.221358  -0.607109   0.0875705 
H  0.844036   0.117169  -2.18302   -0.11985    0.0839913  0.162049  
H  2.4318     1.48608   -3.3344    -0.0782995 -0.12598   -0.247784  
36
Energy=-232.845196106 Properties=species:S:1:pos:R:3:forces:R:3
C -4.09746     2.12418   0.863814  -0.273954     0.12752    0.590236 
N -3.29049     2.00774  -0.301567  -0.920032     0.0409146 -1.57115  
C -3.96058     2.19826  -1.58865    1.43846      0.0796131 -0.429819 
C -2.03571     1.48224  -0.241609   0.588783    -0.359056  -0.389246 
C -1.29087     1.56506   0.943772  -0.675756     0.51626    0.0214349
C -0.00693093  1.10914   0.988527   1.58679     -0.22749    0.309499 
C  0.663275    0.645568 -0.154859  -0.739957    -0.628424   0.498531 
C  2.01516     0.12603  -0.27312    1.11946     -0.638485   1.39958  
C  2.63841    -0.792617  0.5199    -1.26651      1.36586   -2.30667  
C  3.99328    -1.2953    0.295821   0.808986    -0.530714   0.707438 
C  4.44641    -2.21955  -0.67743   -1.68877      1.37426    0.438975 
C  5.71037    -2.69637  -0.643999   2.01087     -0.716773  -0.214293 
C  6.60628    -2.32969   0.373239  -1.73539     -0.0245368  0.126917 
N  7.88248    -2.94234   0.514845   1.2966      -1.25276   -0.139187 
O  7.98957    -4.04453   1.05455   -0.664567     1.2726    -0.426905 
O  8.82874    -2.35024   0.0336176 -0.142023     0.155873   0.123866 
C  6.1502     -1.45176   1.35979    1.08663     -0.46821   -0.393104 
C  4.89043    -0.925666  1.31698   -0.905492     0.0474449 -0.0623535
C -0.101323    0.493688 -1.31659    0.910146     0.232736  -0.0682177
C -1.39386     0.87276  -1.36385   -1.5231       0.685544   0.914548 
H -4.05743     1.20765   1.44452   -0.0219153   -0.313118   0.215799 
H -5.15084     2.33265   0.652462   0.300467    -0.0163335 -0.293013 
H -3.7244      2.92187   1.49228   -0.00757348   0.418482   0.343599 
H -3.27653     1.77263  -2.35137   -0.974359     0.0817065  0.258902 
H -4.95328     1.77207  -1.6449    -0.0329696   -0.253019   0.118172 
H -4.01234     3.25371  -1.8907    -0.18342      0.0939922  0.51994  
H -1.67982     2.08721   1.82299   -0.00775101  -0.434289  -0.381082 
H  0.525906    1.21234   1.94967   -0.0972828   -0.159519  -0.667025 
H  2.54003     0.62883  -1.06537    0.424617    -0.261753  -0.3338   
H  2.05527    -1.23354   1.29207   -0.105014    -0.289115   0.610659 
H  3.77835    -2.55175  -1.45981   -0.0592717    0.114785   0.0522698
H  6.06512    -3.35663  -1.44413   -0.177589     0.131202   0.423924 
H  6.87794    -1.22762   2.10921    0.000784884  0.350919   0.592737 
H  4.498      -0.276509  2.11252    0.464767    -0.263702  -0.42852  
H  0.359167    0.129601 -2.22496    0.0766668   -0.177316   0.10051  
H -1.96878     0.677997 -2.24762    0.08868     -0.0750989 -0.263149 
36
Energy=-232.872571146 Properties=species:S:1:pos:R:3:forces:R:3
C  6.39078   1.75454  -1.69302    0.321282   0.433928   0.0303851
N  5.93816   0.472661 -1.27481    0.18902   -1.44619    0.41536  
C  6.82686  -0.688234 -1.3897     0.255531   1.02025   -2.04857  
C  4.62893   0.258067 -0.968092  -0.683075  -0.382672   0.105114 
C  3.83112   1.31188  -0.499317   0.402655   0.144479   0.137574 
C  2.54137   1.08814  -0.11871   -0.999131   0.297906   0.744005 
C  1.98832  -0.201464 -0.0691557 -0.42882    0.574692  -0.464666 
C  0.639777 -0.523243  0.344222  -1.37677    0.67648    0.692478 
C -0.402142  0.334937  0.542142   0.659525   0.456254  -0.567647 
C -1.82631   0.27969   0.903271   0.121206  -2.50162    0.418001 
C -2.10326  -0.477922  2.06779    0.751024   0.635409  -0.676148 
C -3.37353  -0.797223  2.40028   -1.85884   -0.293143   1.03542  
C -4.45898  -0.429288  1.58893    1.49917    0.230864   0.111035 
N -5.77574  -0.89069   1.86677   -1.61855    0.117815   0.614238 
O -6.47195  -0.356322  2.73123    1.20527   -0.334422  -0.706722 
O -6.17227  -1.81018   1.17765    0.169376   0.0373427 -0.0599686
C -4.18687   0.280872  0.416893  -0.863566  -0.314354   0.758378 
C -2.91367   0.650292  0.0880562  1.61742    0.25695   -0.34449  
C  2.75766  -1.23927  -0.606142  -0.713681  -0.194632   0.656456 
C  4.01121  -1.02797  -1.05399    1.53684    1.10769   -0.363025 
H  5.78412   2.52963  -1.23472    0.127931   0.0578981 -0.0835916
H  6.35519   1.90783  -2.77606   -0.0774717 -0.194186  -0.166511 
H  7.41212   1.91127  -1.37245    0.346742   0.0291602  0.11265  
H  7.72091  -0.301256 -1.92051   -0.0635011 -0.318472   0.686416 
H  7.08638  -1.22396  -0.486433  -0.162089   0.35158    0.320785 
H  6.41898  -1.40262  -2.11851   -0.0641248 -0.0699934  0.240224 
H  4.24975   2.30824  -0.329181  -0.318492  -0.432862  -0.24093  
H  1.9715    1.959     0.248989   0.18969   -0.657679  -0.166098 
H  0.52953  -1.58165   0.497792  -0.457807  -0.285424   0.000507 
H -0.2082    1.36861   0.385241   0.687242   0.909624  -0.494227 
H -1.29333  -0.807867  2.70334    0.028099   0.0756849 -0.12839  
H -3.57478  -1.32394   3.34053    0.0293629  0.0688892 -0.441554 
H -5.05605   0.514822 -0.158673  -0.0803236  0.288317  -0.62165  
H -2.67599   1.1619   -0.855372  -0.343321  -0.168706   0.503704 
H  2.37793  -2.25197  -0.605481  -0.169335   0.0461207 -0.10916  
H  4.54619  -1.83021  -1.52275    0.141511  -0.222979   0.100622 
36
Energy=-232.456065011 Properties=species:S:1:pos:R:3:forces:R:3
C  5.63409   3.63738  -0.860846   0.0653258   0.439333  -0.374934 
N  5.02429   3.0871    0.300322  -0.107289    0.114195   1.62904  
C  5.5215    3.47345   1.6248     1.79319    -1.01844   -0.905442 
C  4.13385   2.06164   0.201557  -0.58158    -0.725119   0.232876 
C  3.3698    1.89899  -0.963152   0.460987    0.544999   0.0227096
C  2.42308   0.92112  -1.03977   -1.45364    -0.53125   -0.213265 
C  2.08989   0.113775  0.0595837  0.047027    1.40258   -0.0150972
C  0.957016 -0.792349  0.0856801 -2.10774    -1.24641   -0.589614 
C -0.393816 -0.613503  0.0185402  1.3377      0.956057  -0.741053 
C -1.63661  -1.39539  -0.185143   1.34618    -2.39141    0.752764 
C -2.04709  -2.13266   0.952712   0.497628    1.07916   -0.4335   
C -2.97861  -3.106     0.848044  -1.73567    -1.10338    0.376804 
C -3.5428   -3.45158  -0.390561   0.853035    0.634441   0.703035 
N -4.40529  -4.57572  -0.517676  -1.16616    -0.50716    0.238986 
O -5.28757  -4.79419   0.313834   1.13677     0.544822  -0.404904 
O -4.23914  -5.27246  -1.49977    0.0886785   0.0220939 -0.141781 
C -3.1093   -2.75631  -1.52225   -0.828557   -0.607123   0.349925 
C -2.20156  -1.74     -1.42866    1.21943     1.03243    0.20491  
C  2.90115   0.225763  1.19387   -1.00803    -0.687703  -0.12879  
C  3.88992   1.13889   1.26546    1.15317     1.41095   -0.918134 
H  4.87502   3.87116  -1.60111   -0.00113369  0.173198  -0.157874 
H  6.36312   2.97434  -1.33693    0.0452126  -0.233129   0.103173 
H  6.14136   4.56078  -0.614937   0.0916002   0.222023   0.120032 
H  6.58074   3.74869   1.44293   -0.481653    0.437217   0.375515 
H  4.98545   4.24169   2.16581   -0.277032    0.20299   -0.342206 
H  5.62191   2.59106   2.27224   -0.252348    0.330836  -0.0916775
H  3.43921   2.61057  -1.79127    0.154433   -0.524138   0.301174 
H  1.85106   0.853211 -1.98133    0.160699   -0.133087   0.668193 
H  1.39145  -1.77581   0.0901477 -0.495162   -0.885122   0.0432654
H -0.745956  0.3897    0.0356434  0.227599    1.33705   -0.0196678
H -1.61433  -1.9192    1.92014    0.0756841   0.0546    -0.117501 
H -3.3347   -3.61876   1.74931    0.202778    0.0190737 -0.425465 
H -3.56844  -3.08015  -2.43098    0.0905621   0.125712  -0.640999 
H -1.81023  -1.21903  -2.31395   -0.406135   -0.323335   0.365469 
H  2.69888  -0.379631  2.067     -0.0531359  -0.162683  -0.0869468
H  4.53635   1.15055   2.12075   -0.092409   -0.0042563  0.26098  
36
Energy=-232.955541795 Properties=species:S:1:pos:R:3:forces:R:3
C -0.891763  3.40967   -4.3753    -0.483305   0.40907    -0.0585957
N  0.325989  2.84215   -3.90842    1.18997   -0.0926522  -0.73834  
C  1.50351   2.97494   -4.76699    0.526983   0.00351473  1.25061  
C  0.333765  1.97187   -2.86116    0.352881  -0.558219    0.297741 
C -0.666344  2.03777   -1.88023   -0.0253991  0.410306   -0.331386 
C -0.62256   1.22034   -0.790156  -0.151515  -0.597724    1.76043  
C  0.462496  0.365548  -0.538392   2.02229   -0.65835    -0.315838 
C  0.841864 -0.401515   0.656333  -1.44946    0.140288    0.671998 
C  1.94721  -1.01869    1.16481   -2.0479     1.75313    -0.742577 
C  2.00767  -1.69517    2.45472    0.555362  -0.486611    0.303697 
C  1.83873  -1.12423    3.74013   -0.413236   0.397772   -1.81113  
C  2.04854  -1.85673    4.85616    0.0481029 -0.770446    1.75287  
C  2.47953  -3.19143    4.78759   -0.139023   0.394039   -0.836982 
N  2.83335  -3.92777    5.95253    0.263077  -0.701606    0.436536 
O  2.87888  -5.15881    5.94644   -0.225014   1.11679    -0.538999 
O  3.13369  -3.26268    6.92466   -0.0872231  0.134523    0.278435 
C  2.68907  -3.74571    3.52232   -0.175901  -0.396715    0.834347 
C  2.43953  -3.03408    2.38348    0.211361   0.530858   -0.588333 
C  1.42008   0.245917  -1.55132    0.24786    0.108196    0.21898  
C  1.35863   0.993988  -2.67078   -0.830733   1.09814    -1.1765   
H -1.43637   3.84935   -3.54529   -0.147105   0.182199    0.0194066
H -1.55922   2.69161   -4.86174    0.0645703 -0.213657   -0.0283978
H -0.688118  4.20123   -5.08412    0.161871   0.167389   -0.165209 
H  2.33019   2.45005   -4.24554   -0.44768    0.160709   -0.70859  
H  1.36179   2.6146    -5.7771    -0.103057  -0.245973   -0.118145 
H  1.87854   4.0071    -4.81018   -0.573707   0.103556   -0.0652507
H -1.44085   2.80989   -1.91053    0.244286  -0.565921   -0.104793 
H -1.43564   1.32956   -0.0516951  0.565762  -0.188931   -0.242658 
H -0.106974 -0.449841   1.15965   -0.0864661 -0.490842    1.31979  
H  2.84403  -0.938084   0.599202   0.671792  -0.270257   -0.197252 
H  1.538    -0.0903469  3.83713   -0.0475254 -0.0360692  -0.148601 
H  1.84621  -1.41957    5.84101    0.258862  -0.187245   -0.368744 
H  3.02989  -4.75805    3.5447     0.19787   -0.468366   -0.386102 
H  2.64951  -3.43608    1.38219   -0.184431  -0.0121958   0.641582 
H  2.27205  -0.406787  -1.41762   -0.183395  -0.0960334  -0.019204 
H  2.06884   0.827088  -3.45646    0.219182  -0.0726634  -0.0948065
36
Energy=-232.602686528 Properties=species:S:1:pos:R:3:forces:R:3
C  2.71999  -4.23526  -3.65051   0.0186431  -0.230231  -0.342608 
N  3.21594  -3.77586  -2.39914   0.460516   -0.0678222  1.72434  
C  4.1259   -4.61152  -1.61129  -0.132293   -1.1533    -1.79886  
C  2.67494  -2.68781  -1.78459  -0.357196    0.62426    0.611824 
C  2.06181  -1.68001  -2.54301   0.518778   -0.40967   -0.318746 
C  1.58582  -0.552967 -1.9417   -0.427999    1.7115     0.486648 
C  1.78042  -0.294065 -0.575495 -0.850207   -1.1023    -0.224343 
C  1.37359   0.830222  0.260893 -1.60765     1.60657   -0.268903 
C  0.134092  1.17521   0.714629  2.03442    -1.05178    0.962996 
C -0.167795  2.23855   1.71302  -0.537783    0.623698  -1.33507  
C -0.980557  2.17628   2.87161   1.09226    -1.36517   -1.41412  
C -1.42495   3.30497   3.46715  -0.473198    1.59895    1.21364  
C -1.1357    4.57464   2.94166   0.470643   -1.49634   -0.284469 
N -1.72098   5.75053   3.48826  -0.103477    1.61711    0.906672 
O -1.14212   6.41519   4.34891  -0.265502   -1.14919   -0.919862 
O -2.79874   6.0689    3.02498   0.0596632  -0.211947  -0.0228694
C -0.370403  4.63937   1.77454  -0.32592     0.848389   0.947306 
C  0.124037  3.51118   1.18433   0.192805   -0.642152  -0.205445 
C  2.32387  -1.32981   0.192089  0.0857976   0.875711   0.192447 
C  2.73722  -2.48222  -0.371543  0.232792   -1.24054   -1.6138   
H  1.90099  -3.60436  -3.98223  -0.070134   -0.110092   0.0777707
H  2.35306  -5.26617  -3.63221   0.0705369  -0.0850661  0.279688 
H  3.49767  -4.17664  -4.40033   0.367833   -0.0695361 -0.398635 
H  5.01363  -4.79908  -2.24972  -0.00107266  0.372879   0.450798 
H  4.39689  -4.24983  -0.628444  0.0394509   0.253988  -0.433712 
H  3.69884  -5.61919  -1.51082  -0.215084    0.0293788  0.299517 
H  2.04431  -1.72364  -3.63605  -0.120965   -0.0436263  0.529868 
H  1.12276   0.204704 -2.59733   0.210708   -0.285847   0.586962 
H  2.22118   1.47613   0.403517  0.144171    0.40739    0.638944 
H -0.65553   0.490235  0.519652 -0.584646   -0.393113  -0.0849166
H -1.25238   1.21735   3.29033   0.0653935  -0.0330283 -0.088417 
H -1.99453   3.24009   4.40169   0.112167    0.0305265 -0.458383 
H -0.201293  5.63397   1.4229    0.280884    0.285718  -0.556905 
H  0.682027  3.54021   0.23771  -0.257733    0.227102   0.623913 
H  2.48588  -1.19131   1.25243  -0.21013     0.0659994  0.0351807
H  3.08384  -3.28091   0.254134  0.0835311  -0.0384222  0.201555 
36
Energy=-233.294576165 Properties=species:S:1:pos:R:3:forces:R:3
C  5.15642   -2.2576    -3.65813   0.214645   0.564981  -0.221799 
N  3.74449   -1.92629   -3.73559   2.18434   -0.932082  -2.17581  
C  3.07376   -2.30766   -4.94281  -0.679978  -0.22275    0.0125657
C  3.03917   -1.49713   -2.67628  -1.29392    0.497311   2.19782  
C  3.22492   -0.194536  -2.17949  -0.0877731  0.512667  -0.262256 
C  2.48145    0.302267  -1.13122  -0.498531  -0.1982     0.373784 
C  1.50998   -0.507224  -0.486978  0.707958   0.461331   0.217081 
C  0.669976  -0.0499999  0.60419   0.625605   0.563174  -0.424462 
C  0.755559   1.13142    1.26134  -0.385254  -0.110057  -0.0840403
C -0.181194   1.5608     2.29147  -0.246989   0.393525   0.124532 
C -1.43157    0.94094    2.52026   0.503081  -0.230598  -0.136551 
C -2.24843    1.38763    3.53715  -0.279302  -0.144389  -0.229163 
C -1.90751    2.47908    4.33334  -0.12559   -0.342503  -0.124828 
N -2.74396    2.86686    5.42844   0.251954   0.714849   0.882973 
O -3.85325    2.39106    5.58228   0.206764  -0.316207  -0.604194 
O -2.27817    3.68395    6.2232    0.0141623 -0.311888  -0.575624 
C -0.70461    3.14365    4.08086  -0.151457   0.352424   0.79204  
C  0.120946   2.70637    3.09051  -0.103537  -1.22206   -0.940949 
C  1.40271   -1.84247   -0.907219 -0.400459   0.0715309  0.123667 
C  2.09549   -2.31685   -1.98715   0.793456   0.566694  -0.553394 
H  5.27666   -3.20706   -3.13867   0.171052  -0.463628  -0.314581 
H  5.64703   -1.53669   -3.02424   0.281862   0.486004   0.239224 
H  5.69846   -2.23668   -4.65049  -0.934196  -0.167086   0.987326 
H  3.54652   -3.06959   -5.58557   0.0174226  0.298216   0.680548 
H  2.09559   -2.62732   -4.62953  -0.663318  -0.610251  -0.215895 
H  2.88735   -1.41896   -5.52976   0.159614   0.427492  -0.595956 
H  3.84811    0.532599  -2.71707   0.0465818 -0.667554   0.243158 
H  2.63086    1.34308   -0.82358  -0.168496  -0.513186  -0.147081 
H -0.0864834 -0.75885    0.841626 -0.473563  -0.308404   0.387681 
H  1.54299    1.83155    0.977929 -0.237483  -0.186853   0.298858 
H -1.75142    0.0690051  1.92759   0.249498   0.629593   0.356767 
H -3.18359    0.875392   3.69171  -0.148651   0.0564243  0.205037 
H -0.428827   3.97198    4.73443  -0.0892791 -0.160379  -0.29689  
H  1.05163    3.17476    2.87602   0.457227   0.441005   0.0873334
H  0.744257  -2.52438   -0.36538   0.100508   0.267416  -0.180616 
H  1.96801   -3.33697   -2.29769  -0.017955  -0.196559  -0.126304 
36
Energy=-232.413436886 Properties=species:S:1:pos:R:3:forces:R:3
C  6.09181    0.958237   3.18045   -0.0314868  0.00792065 -0.149977  
N  5.59916    1.1744     1.83018    1.24053    0.666485    0.80569   
C  6.46585    1.713      0.821449   0.584143  -0.980987    0.09688   
C  4.38286    0.734674   1.46815   -2.92526   -1.12374    -0.748323  
C  3.22497    1.37708    1.94215    0.097764   0.361339   -0.0493659 
C  1.96148    0.992212   1.54986   -0.638274  -0.621898   -0.845823  
C  1.78188   -0.102781   0.665093   0.732434   1.59413    -0.376481  
C  0.524285  -0.43502   -0.0212073 -1.01165    0.365701   -0.0148884 
C -0.312914   0.227477  -0.854943   0.989073   0.696927    1.49937   
C -1.64875   -0.195434  -1.29099   -0.535474  -1.67464    -0.534733  
C -2.92769    0.242435  -0.875547   1.23773    0.415368    0.0447637 
C -4.06166   -0.310856  -1.43126   -0.339686  -0.129204    0.0929601 
C -3.99858   -1.33973   -2.36874    0.641065   0.161341   -0.473414  
N -5.17221   -1.83988   -3.01964   -1.53461   -0.203014    0.712867  
O -5.14344   -2.44201   -4.07662    0.869119   0.345471    0.340461  
O -6.22764   -1.65425   -2.41314    0.531036   0.129697   -0.211923  
C -2.74474   -1.82867   -2.74448   -0.582092  -0.340652   -0.73518   
C -1.61432   -1.28335   -2.21692   -0.0117954  1.13755     0.967747  
C  2.92882   -0.81538    0.280759  -0.505655  -0.19204    -0.15329   
C  4.18603   -0.39611    0.619648   0.312626   0.853137    1.04333   
H  5.95271    1.8635     3.76944   -0.350437  -0.0527449   0.489738  
H  7.16119    0.845713   3.10305    0.59562   -0.253588    0.0238945 
H  5.70757    0.035534   3.7096    -0.0245481  1.11444    -0.822854  
H  6.62154    2.80211    0.739215  -0.394851  -0.264459    0.465748  
H  7.39333    1.21046    1.03213    1.19739    0.286052   -0.209649  
H  6.16766    1.32654   -0.143322  -0.358096   0.162205   -0.36195   
H  3.29016    2.31646    2.5073     0.261653  -0.672071    0.0220915 
H  1.09918    1.56543    1.90779    0.280828  -0.312484   -0.308769  
H  0.286218  -1.40616    0.341132  -0.884115  -0.928356   -0.159018  
H -0.0231251  1.21835   -1.20813   -0.0282046 -0.055987    0.216207  
H -3.0399     1.05785   -0.143194   0.195487  -0.520229   -0.45302   
H -5.01648    0.0647131 -1.10251   -0.194663  -0.0565496  -0.118078  
H -2.70485   -2.60689   -3.50746    0.0341641  0.136696    0.28652   
H -0.640962  -1.6164    -2.48749    0.399386  -0.363617   -0.285759  
H  2.82128   -1.72654   -0.311171  -0.0552628  0.361388   -0.00701166
H  5.04263   -0.950613   0.284853   0.206114  -0.0495843  -0.0887668 
36
Energy=-232.86073718 Properties=species:S:1:pos:R:3:forces:R:3
C  5.29959   4.20662   -0.224032   0.0137193  0.1053     -0.499182  
N  5.27664   2.75448   -0.213224   2.54461    2.39109    -0.917729  
C  6.55255   2.10385   -0.170625   0.0823052 -0.754797    0.588148  
C  4.14746   2.04871   -0.038132  -2.28202   -1.31429     0.682157  
C  3.19609   1.96266   -1.07038    0.158008  -0.20548    -0.494278  
C  2.05259   1.20336   -0.950805  -0.256325  -0.514751    0.513288  
C  1.77664   0.496838   0.248676   0.0490205  0.497253   -0.880196  
C  0.626855 -0.374039   0.412946  -0.532673   0.0608458  -0.939206  
C -0.29875  -0.714261  -0.515722   0.358575   1.26454     0.342151  
C -1.50742  -1.51393   -0.291844  -0.324281  -1.45942     0.814165  
C -2.82501  -1.09866    0.0106879  1.02633    0.511722   -0.495999  
C -3.81862  -2.03566    0.199412  -0.207793   0.0396898   0.13507   
C -3.5621   -3.40438    0.152244  -0.0581087  0.55854    -0.155436  
N -4.63451  -4.34505    0.272091  -0.0912804 -1.38097     0.0269089 
O -5.7948   -3.98578    0.344241   0.489732   0.607205   -0.00165225
O -4.32863  -5.53781    0.27529    0.113465   0.737363    0.00436712
C -2.25337  -3.83368   -0.0829167 -0.575852  -0.897601   -0.0929735 
C -1.26306  -2.92189   -0.286543  -0.260571   1.51171    -0.0720667 
C  2.66774   0.672232   1.31927   -0.353769  -0.406856    0.0422901 
C  3.83319   1.37482    1.18026    0.301796   0.725184   -0.967338  
H  4.93668   4.5855     0.730177   0.383354   0.247577    0.358804  
H  4.58054   4.55674   -0.946944  -0.344008   0.291029   -0.54214   
H  6.29575   4.65538   -0.516097  -1.04991   -0.81163     0.561017  
H  7.4612    2.72768   -0.219478  -0.854679  -0.0145269   0.0701303 
H  6.53059   1.5336     0.741228   0.782365  -0.433959    0.800266  
H  6.59696   1.35615   -0.950384   0.200005  -0.181855   -0.645842  
H  3.41063   2.35841   -2.0721     0.0211399  0.225635    0.67321   
H  1.37521   1.12898   -1.80864    0.306201  -0.028437    0.453184  
H  0.572136 -0.746763   1.40751   -0.401969  -0.414586    0.587778  
H -0.197436 -0.314444  -1.52588   -0.0749781 -0.0567014   0.21082   
H -3.08912  -0.0299062  0.0536619  0.305654  -0.64578    -0.0317985 
H -4.81324  -1.67776    0.407859  -0.18573   -0.14711     0.00715871
H -2.07045  -4.90627   -0.156661   0.0150736  0.307678    0.129122  
H -0.257331 -3.20716   -0.48327    0.45542   -0.404978   -0.0756754 
H  2.43301   0.232075   2.29052    0.0679051 -0.0146159  -0.325887  
H  4.5051    1.46545    2.01311    0.179267   0.00596749  0.137366  
36
Energy=-232.612460832 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85776   1.25797    0.0473113  -0.0507797  -0.144122   -0.628675 
N  6.12001   0.0126704 -0.0726092   2.36334     0.456142   -1.23199  
C  6.87894  -1.2043    -0.0720254  -0.00518714 -0.195518    1.09298  
C  4.779    -0.0465308 -0.0278633  -2.92285     0.121328    0.211964 
C  4.0108    0.417037  -1.11093     0.0610618  -0.351453   -0.440324 
C  2.63634   0.322125  -1.12748    -1.04748    -0.242297    0.563723 
C  1.93665  -0.226375  -0.0212896   0.718728    1.07143     0.222105 
C  0.495517 -0.342119   0.177425   -0.900528    0.964957   -1.36455  
C -0.439083  0.614556  -0.037554    0.302528    0.879113    0.282466 
C -1.90516   0.531104   0.0359083  -0.370779   -1.6402      0.151518 
C -2.87424   1.48587    0.422313    1.2961      0.0196533  -0.36207  
C -4.21613   1.17949    0.342791   -0.357255   -0.00916417  0.0118989
C -4.66466  -0.075372  -0.0640972   0.666167   -0.0875938   0.119665 
N -6.05826  -0.366952  -0.217081   -1.66272     0.739406   -0.418042 
O -6.62426  -1.20579    0.458615    0.947741   -0.0352629  -0.0602058
O -6.66965   0.318889  -1.03688     0.775433   -0.261315    0.438867 
C -3.71999  -1.05218   -0.389411   -0.927414   -0.414534   -0.162213 
C -2.39118  -0.761663  -0.331005    0.361367    1.30063     0.340166 
C  2.69295  -0.585041   1.10581    -0.24884    -0.362834   -0.118102 
C  4.06038  -0.548895   1.09845     0.873826    0.497684   -0.876564 
H  7.17      1.38573    1.08266     0.592343   -0.0649987   0.128781 
H  6.18492   2.07982   -0.137277   -0.361258    0.27601    -0.264018 
H  7.71606   1.37384   -0.679956   -0.760806   -0.468446    0.829686 
H  7.61617  -1.39148   -0.87117    -0.425964    0.575979    0.0849744
H  7.35893  -1.17712    0.890276    1.16725    -0.515594    0.52873  
H  6.20619  -2.04842   -0.00943192 -0.284345   -0.211443   -0.3501   
H  4.48586   0.714974  -2.05519     0.0453889   0.122369    0.702245 
H  2.09456   0.648507  -2.02203     0.0870075  -0.212235    0.46004  
H  0.217183 -1.34764    0.383657   -0.401349   -0.543418    0.517323 
H -0.106683  1.63101   -0.254076    0.214085   -0.176329    0.0701052
H -2.5796    2.49719    0.745186   -0.0771371  -0.674242   -0.188656 
H -4.92282   1.94143    0.627102   -0.193383   -0.00269632 -0.0285171
H -4.08159  -2.01805   -0.743933    0.190243    0.188599    0.205652 
H -1.64085  -1.47179   -0.584546    0.0722803  -0.515577   -0.25535  
H  2.18147  -0.909438   2.01427     0.0899109   0.00689765 -0.343842 
H  4.60778  -0.856942   1.96954     0.173273   -0.0909301   0.130328 
36
Energy=-231.926677746 Properties=species:S:1:pos:R:3:forces:R:3
C  6.9763   -0.141869  -1.08861     0.188589   -0.527953   0.371663   
N  6.11723   0.0654402  0.0639286   2.41021    -0.595029   0.468251   
C  6.70241   0.644841   1.23871    -0.00443051  1.16155   -0.412107   
C  4.78674  -0.112958   0.0215155  -2.83698    -0.41553   -0.41814    
C  4.24528  -1.4096    -0.038401   -0.0399189  -0.190575   0.321177   
C  2.88638  -1.6369    -0.0264699  -1.70744     0.265808   0.24139    
C  1.97271  -0.551761   0.0154556  -0.491737    2.77521   -0.151799   
C  0.494208 -0.340248   0.176096    0.294806   -2.43526   -0.633316   
C -0.438434  0.615684  -0.050386    0.611725    1.11201   -0.379307   
C -1.90632   0.550839  -0.0662558  -0.178836   -1.52265    0.840599   
C -2.8412    1.41627   -0.680291    1.27791    -0.0453113  0.0959966  
C -4.18086   1.09062   -0.690971   -0.334407    0.160553   0.209595   
C -4.66771  -0.0553236 -0.0655009   0.724788   -0.323465  -0.510241   
N -6.0436   -0.435551  -0.180432   -1.68129     0.582358   0.591402   
O -6.40643  -1.47242   -0.703711    1.00942     0.194439   0.115238   
O -6.85019   0.352125   0.31477     0.654699   -0.149716  -0.345818   
C -3.76661  -0.889922   0.60071    -0.824658   -0.587064  -0.133506   
C -2.43835  -0.591248   0.608045    0.363681    1.07015   -0.680676   
C  2.50905   0.74453   -0.0389032   0.907361    0.315375   7.77052e-05
C  3.85726   0.970258   0.0120759   0.994371   -0.646692  -0.135964   
H  6.94664   0.743586  -1.72175     0.47655     0.355414  -0.00774412 
H  6.55658  -0.926049  -1.6978     -0.189644   -0.502525  -0.175632   
H  8.03275  -0.458238  -0.837937   -1.17078     0.595876   0.00656551 
H  7.32901   0.0323747  1.90912    -0.303939   -0.245876  -0.577876   
H  7.26924   1.46192    0.828546    1.02796     0.627929   0.369786   
H  5.92857   1.12477    1.8217     -0.324357   -0.167989   0.370763   
H  4.88427  -2.29548    0.075575   -0.0827798   0.586724  -0.398817   
H  2.52325  -2.6705    -0.0183212   0.0167681   0.436683   0.0529645  
H  0.213939 -1.34412    0.387681   -1.43308    -0.802849   0.285966   
H -0.104036  1.63037   -0.272045    0.106412   -0.125554  -0.219179   
H -2.51427   2.33268   -1.19714    -0.0978653  -0.604489   0.324645   
H -4.85789   1.76631   -1.18682    -0.187299   -0.0429283 -0.05823    
H -4.15213  -1.80413    1.05341     0.175311    0.280391  -0.0042793  
H -1.7182   -1.20778    1.09058     0.0518752  -0.439351   0.347587   
H  1.8362    1.60088   -0.116981    0.402118   -0.356704   0.159317   
H  4.23153   1.97673   -0.00369221  0.194898    0.207049   0.0696482  
36
Energy=-232.500782408 Properties=species:S:1:pos:R:3:forces:R:3
C  5.82554   2.62405    2.26623    0.163576   0.371756  -0.0902158
N  5.64479   1.84808    1.05177    2.73063    0.848944   1.54206  
C  6.83698   1.39483    0.399075  -0.0734128 -0.420261  -0.415078 
C  4.44846   1.36286    0.68141   -2.55377   -1.26035   -0.476078 
C  3.46225   2.22217    0.16467    0.372041   0.128818  -0.475744 
C  2.24389   1.75573   -0.278588  -1.04739   -1.1716    -0.352088 
C  1.92619   0.374915  -0.198065   0.476916   0.0361787  1.71433  
C  0.7161   -0.407037  -0.512446  -1.57971    1.38297   -0.148477 
C -0.422474 -0.57918    0.200952   0.0461718  0.20141    1.07299  
C -1.72628  -1.13962   -0.183373   0.449622  -0.720789  -1.56289  
C -2.92156  -1.27762    0.559792   1.06914    0.57097    0.247128 
C -4.06914  -1.73106   -0.0552656 -0.0961052 -0.180968   0.202676 
C -4.0876   -2.11386   -1.39487   -0.0164612  0.206922   0.448829 
N -5.31445  -2.50636   -2.0194    -0.375998  -0.17879   -1.22347  
O -6.33332  -2.67102   -1.37492    0.552033   0.166833   0.475005 
O -5.29756  -2.64351   -3.24298    0.31085    0.0836805  0.663919 
C -2.90058  -2.04412   -2.12868   -0.563641  -0.159876  -0.758106 
C -1.76185  -1.58426   -1.54099   -0.288989   0.363202   1.17048  
C  2.86391  -0.46692    0.42079    0.05108   -0.0394717 -0.188429 
C  4.097    -0.0151456  0.803696   0.535195   1.22362    0.0673749
H  5.158     2.26001    3.04573    0.261738  -0.299427   0.292479 
H  5.49572   3.63239    2.07469   -0.0241676  0.815951  -0.0242014
H  6.89867   2.6963     2.61579   -1.23851   -0.494616  -0.483758 
H  7.74095   1.23458    1.01091   -0.64776    0.0780413  0.0577628
H  6.5554    0.489389  -0.108905   0.285     -0.779046  -0.197717 
H  7.07058   2.08554   -0.399297   0.490533   0.544112  -0.307992 
H  3.68963   3.27208   -0.0635082  0.0231699 -0.481889   0.533828 
H  1.53643   2.46433   -0.723169   0.196505  -0.427676   0.176101 
H  0.767206 -0.67284   -1.54095   -0.198404  -0.48602   -0.754427 
H -0.430988 -0.284182   1.2514     0.257917   0.249693  -0.138789 
H -2.96935  -0.983525   1.62048    0.149031  -0.144443  -0.656494 
H -4.96367  -1.80254    0.540967  -0.206262  -0.0389549 -0.0990292
H -2.9345   -2.30884   -3.18609    0.0723735 -0.0380028  0.323507 
H -0.841684 -1.50163   -2.06827    0.135633  -0.140778  -0.527859 
H  2.61049  -1.51411    0.597764   0.0618178  0.29785   -0.172354 
H  4.80012  -0.693766   1.24914    0.219608  -0.107994   0.0647315
36
Energy=-232.885837448 Properties=species:S:1:pos:R:3:forces:R:3
C -2.40816   4.32483   1.53662    0.0527577  -0.0859897 -0.607927 
N -1.14904   4.24852   0.8163    -0.478059    0.864111   0.381895 
C -0.484722  5.45046   0.397608  -0.77096     0.907477   0.450227 
C -0.457939  3.10425   0.686568   1.32914    -2.67384    0.0535792
C -0.927175  2.08272  -0.158629  -0.0454472   0.0289517 -0.547911 
C -0.219606  0.91812  -0.362306   0.702016   -0.327995   0.206077 
C  1.01039   0.693269  0.308987  -0.940278   -0.0937255 -0.161811 
C  1.82527  -0.495039  0.137793  -0.623774   -0.67763   -0.860801 
C  1.48429  -1.62852  -0.5209    -0.766726    0.275184   0.82723  
C  2.28002  -2.85468  -0.652339   1.62755    -0.127823  -0.200291 
C  2.13994  -4.11013  -0.0165354 -0.750563    0.975309  -0.23264  
C  3.02229  -5.13074  -0.300543   0.00564738 -0.186876   0.109736 
C  4.09811  -4.95717  -1.16882   -0.609352   -0.102831   0.137507 
N  4.93994  -6.06519  -1.50498    1.29932    -0.102763  -0.571985 
O  4.58102  -7.2166   -1.34374   -0.545901    0.521279   0.331658 
O  6.04116  -5.79554  -1.98545   -0.657009    0.169492   0.260733 
C  4.28926  -3.70457  -1.75775    0.724545   -0.636139  -0.49431  
C  3.41859  -2.69014  -1.50008   -1.17165    -0.190946   0.895376 
C  1.42354   1.66115   1.23823    0.387891   -0.25202   -0.207672 
C  0.754115  2.84387   1.39403   -1.07648     0.278192  -0.472708 
H -2.35741   5.16172   2.23146   -0.287878    0.347049  -0.216386 
H -2.49771   3.45397   2.16575   -0.0182195  -0.527573   0.0738775
H -3.33705   4.35441   0.892165   0.956618    0.29602    0.396555 
H  0.596738  5.47314   0.180549  -0.6697     -0.728827   0.234049 
H -1.0518    5.77182  -0.458136   0.141227    0.521253  -0.986501 
H -0.706801  6.18866   1.15576    0.348561    0.662058   0.434155 
H -1.78894   2.24624  -0.819457   0.170877    0.0756955  0.698757 
H -0.606943  0.181948 -1.07524    0.284487    0.333197   0.318556 
H  2.78865  -0.379632  0.573291   0.652652   -0.305445   0.317568 
H  0.487476 -1.69894  -0.959024   0.134831   -0.0111213  0.200385 
H  1.30438  -4.30842   0.673638   0.503048    0.262848  -0.430831 
H  2.86891  -6.07795   0.189416   0.122288   -0.188408  -0.0559164
H  5.11095  -3.59021  -2.46563   -0.173017    0.0407291  0.273402 
H  3.51997  -1.72665  -1.93938    0.270939    0.410419  -0.359287 
H  2.30713   1.47354   1.85161   -0.174606    0.041183  -0.285315 
H  1.11451   3.57361   2.09468    0.0452236   0.209511   0.0909722
36
Energy=-231.903397028 Properties=species:S:1:pos:R:3:forces:R:3
C  6.99445   0.215438   -0.88709    0.317066   0.267487    0.283712 
N  5.99399   1.08295    -0.290077   1.73825    0.705176    0.0670498
C  6.28249   2.47401    -0.0813512  0.623851   0.163106   -1.15006  
C  4.72702   0.682371   -0.0948418 -2.86775   -1.11351     0.0874669
C  4.41906  -0.223302    0.936165  -0.001556   0.179744    0.338574 
C  3.12561  -0.614866    1.20468   -1.76165    0.0182845   0.0446356
C  2.04708  -0.134345    0.417308  -0.92827    1.35296    -2.27394  
C  0.54566  -0.178417    0.431198   0.865595  -1.86703     1.52672  
C -0.496106  0.00760722 -0.414401   0.298221   0.607113   -1.13956  
C -1.92297  -0.318029   -0.276829   0.145659  -0.366785    1.75459  
C -2.96303  -0.285219   -1.23454    1.22056    0.169933   -0.0493496
C -4.21573  -0.761394   -0.910746  -0.263783  -0.030427   -0.063465 
C -4.51859  -1.23776     0.363135   0.385906   0.144434    0.223295 
N -5.79507  -1.80602     0.676977  -1.24388   -0.541265   -0.926061 
O -6.41265  -1.51166     1.68321    0.911243   0.20861     0.0813485
O -6.26215  -2.57599    -0.162802   0.540153   0.438607    0.233945 
C -3.52057  -1.21913     1.34088   -0.657512  -0.342923    0.479871 
C -2.27384  -0.766445    1.03386    0.0973313  0.276721   -1.19864  
C  2.36428   0.679745   -0.681613   0.832139   0.377228   -0.329146 
C  3.63972   1.11803    -0.910538   1.04417   -0.295029    0.404218 
H  6.51471  -0.559073   -1.48353   -0.046395   0.309793   -0.368005 
H  7.48871  -0.320071   -0.0926364  0.622935  -0.357187    0.471652 
H  7.80231   0.762522   -1.459     -1.1911    -0.422748    0.394291 
H  6.08564   2.97147     0.883516  -0.104352  -0.86347    -0.18264  
H  7.32808   2.5237     -0.329191   0.672967   0.567241    0.361326 
H  5.79592   3.03112    -0.869971  -0.487469   0.742951   -0.160602 
H  5.17654  -0.519587    1.67408   -0.133894   0.00535314 -0.706773 
H  2.94019  -1.27902     2.05602   -0.0609325  0.29198    -0.321478 
H  0.41058  -0.644758    1.37743   -1.22966   -0.469361    0.897431 
H -0.308594  0.482944   -1.37848    0.13875   -0.185634   -0.010924 
H -2.78101   0.0733519  -2.26027   -0.014612  -0.189336    0.662959 
H -4.97489  -0.737592   -1.67488   -0.182921  -0.101475    0.0171191
H -3.75654  -1.63013     2.3231     0.0918743  0.251723   -0.202955 
H -1.48256  -0.749575    1.74461    0.0616702 -0.122802    0.531665 
H  1.5741    0.980602   -1.37244    0.430604  -0.00348636  0.355992 
H  3.84147   1.76266    -1.74544    0.136795   0.194018   -0.134271 
36
Energy=-231.955672897 Properties=species:S:1:pos:R:3:forces:R:3
C  1.04304    -5.29009   2.49289    0.477409  -0.0826284 -0.0603952 
N  1.91799    -4.12998   2.50858    0.173021  -1.92571    0.390638  
C  3.2881     -4.26421   2.91192   -0.0501262 -0.69295    0.334504  
C  1.55757    -2.98511   1.90593   -0.892129   2.38521   -1.78344   
C  0.575273   -2.1585    2.48028    0.148298   0.121688   0.293243  
C  0.218243   -0.949923  1.92324    0.0697884  1.40466   -1.03083   
C  0.8165     -0.50634   0.715187   2.29606   -0.223629  -1.65485   
C  0.877227    0.770559 -0.0771015 -1.97418    0.324752   1.14235   
C  1.5127      1.32592  -1.13666    0.324382  -1.63266    0.140728  
C  1.21364     2.54804  -1.88929   -0.691465   1.35144    0.607823  
C  0.916452    2.65545  -3.26775    0.282462  -0.881912   0.847768  
C  0.498407    3.85985  -3.79264    0.240286   0.351421  -0.273537  
C  0.40229     5.01152  -3.01429    0.336927  -0.615134   0.151977  
N -0.0970702   6.23615  -3.56256   -1.31596    1.13794   -0.357464  
O  0.486522    6.81896  -4.45716    0.321236  -0.725418   0.292991  
O -1.16839     6.64868  -3.11721    0.869319  -0.575922   0.131422  
C  0.752513    4.93921  -1.66356   -0.542366   0.969062  -0.233307  
C  1.15276     3.75433  -1.12559   -0.0447432 -1.49106   -0.702509  
C  1.71354    -1.38081   0.0814554  0.369032  -0.803399   0.235662  
C  2.11419    -2.55123   0.665243  -0.469798  -0.620792   0.839149  
H  0.00546099 -4.98682   2.62415    0.0304765  0.113214  -0.500126  
H  1.27159    -5.86653   3.37476    0.159471  -0.43486    0.378819  
H  1.18206    -5.98253   1.60959   -0.233574   0.829579   0.499239  
H  4.10203    -4.17566   2.17242   -0.543113   0.0597429 -0.054605  
H  3.41831    -3.55328   3.70864    0.559795   0.696773   0.267217  
H  3.35968    -5.22625   3.40018    0.331783  -0.451608  -0.0518861 
H  0.179046   -2.36379   3.48374    0.0783487 -0.294372  -0.640933  
H -0.512666   -0.322526  2.44517    0.356648  -0.116648  -0.250526  
H  0.0406404   1.2468    0.374994  -0.776358   1.71993   -0.278722  
H  2.3613      0.797063 -1.5734    -0.121469  -0.156691  -0.0148388 
H  0.967105    1.77715  -3.93095   -0.0358912  0.482461   0.519055  
H  0.262295    3.89478  -4.84327   -0.0947838  0.143005  -0.0998437 
H  0.636556    5.83639  -1.05448    0.181152  -0.271576  -0.114378  
H  1.41358     3.65356  -0.0992445  0.0720398  0.196092   0.56527   
H  2.11142    -1.12172  -0.901762  -0.0867677 -0.0987555  0.468701  
H  2.82344    -3.18297   0.164057   0.19478   -0.19125   -0.00436639
36
Energy=-232.084150002 Properties=species:S:1:pos:R:3:forces:R:3
C  2.33108   -1.63767  -5.57132   0.528341    0.167148  -0.073466 
N  3.05555   -1.35379  -4.34424   0.211404    0.269144  -1.45751  
C  4.45684   -1.04569  -4.37793   0.226635   -0.19344   -1.09049  
C  2.40683   -1.11322  -3.19311  -1.75961     0.844445   2.42566  
C  1.79276   -2.16539  -2.4903    0.228371   -0.200363   0.0699029
C  1.16661   -1.9694   -1.27871  -0.506105    0.815793   1.38434  
C  1.09164   -0.673287 -0.705523  1.80344     1.90824    0.274534 
C  0.75433   -0.132474  0.654556 -1.15677    -1.57917    0.192339 
C  1.07998    0.860674  1.51626   0.53918     0.100905  -1.77696  
C  0.442355   1.26892   2.77101  -0.802991   -0.836375   1.07085  
C -0.218823   2.49184   3.03048   0.564878   -0.472626  -0.840305 
C -0.910103   2.66677   4.21047   0.00576033  0.23408    0.104925 
C -0.943327   1.68609   5.1997   -0.206837    0.232286  -0.579545 
N -1.74571    1.86982   6.37097   0.0193258  -0.543765   1.36163  
O -2.73515    2.57804   6.3692    0.445705    0.0864355 -0.724876 
O -1.3938     1.25813   7.38005   0.0528124   0.160275  -0.730574 
C -0.243205   0.495618  4.98761  -0.470504   -0.0908016  0.955897 
C  0.432021   0.300334  3.82165  -0.0126772   0.933621  -1.31145  
C  1.60424    0.394885 -1.45867   0.421994    0.109241  -0.524745 
C  2.28005    0.192515 -2.63066  -0.0668235  -0.921643  -0.730073 
H  1.34      -2.02983  -5.34829  -0.0450974   0.493235   0.118886 
H  2.84175   -2.45126  -6.06071   0.34533    -0.395961  -0.46752  
H  2.30082   -0.783443 -6.31186  -0.169588   -0.508064   0.875868 
H  4.86308   -0.167952 -3.84714  -0.70671    -0.314695  -0.0456707
H  4.94064   -1.94798  -4.04786   0.788574   -0.332057   0.617095 
H  4.71511   -0.973831 -5.42539   0.335393    0.414213  -0.388082 
H  1.93711   -3.21026  -2.79605  -0.228621    0.630941  -0.246647 
H  0.754795  -2.83612  -0.750074  0.220322    0.411607  -0.0614533
H -0.0476141 -0.799849  0.860886 -1.0926     -0.218669   1.54539  
H  1.90496    1.52675   1.25878  -0.0428395  -0.0265761 -0.21291  
H -0.23349    3.30069   2.28257   0.0695786  -0.586033   0.389904 
H -1.41725    3.60537   4.36087  -0.163888    0.0268573  0.161817 
H -0.307652  -0.280712  5.75083   0.148523    0.232312  -0.190507 
H  0.964766  -0.596897  3.61495   0.16924    -0.578323   0.098791 
H  1.46909    1.4175   -1.1007    0.145569   -0.389893  -0.0257723
H  2.68306    1.03123  -3.1668    0.161278    0.117675  -0.169265 
36
Energy=-233.206094621 Properties=species:S:1:pos:R:3:forces:R:3
C -6.05668   2.72143   -1.12611    0.696641   1.0633     0.95992   
N -5.85591   1.48065   -0.4331    -1.60951   -0.194024  -1.11733   
C -6.86579   1.09361    0.50339   -0.124771  -0.260376   1.00098   
C -4.56657   0.966794  -0.354728  -0.103532  -0.66853   -0.414387  
C -3.53756   1.58749    0.32222    0.120117  -0.156537   0.520133  
C -2.27323   1.03442    0.334362  -0.280523   0.504173   0.557733  
C -1.95859  -0.133744  -0.326773  -0.406849  -0.425808  -0.0804393 
C -0.63059  -0.697472  -0.359016  -1.35877   -0.473663  -0.508963  
C  0.43642  -0.220792   0.252558   0.770835  -0.171166   0.190132  
C  1.7372   -0.838571   0.306725   0.292188  -0.352104  -0.225325  
C  2.18875  -1.86287   -0.561309  -0.0762358  0.473833   0.00495335
C  3.44776  -2.43337   -0.422966  -0.203312   0.218871  -0.291086  
C  4.30518  -1.95818    0.577961  -0.133859   0.417536  -0.103174  
N  5.66159  -2.4542     0.738844  -0.662722  -0.494907  -0.334651  
O  6.08665  -3.30548   -0.0324852 -0.460683   0.639062   0.327024  
O  6.27361  -2.01189    1.68358    0.444026   0.0924934  0.167324  
C  3.8759   -0.899227   1.41059    0.0412887 -0.531693  -0.57116   
C  2.6108   -0.368665   1.29254    0.529552  -1.00768   -0.54983   
C -3.02846  -0.788095  -0.969377   0.709124   0.667293  -0.213453  
C -4.27598  -0.227764  -1.03367    0.0228461  0.151141  -0.440216  
H -5.46677   2.76012   -2.03566   -0.329632  -0.312023  -0.432036  
H -5.60475   3.51574   -0.509083  -0.234388   0.53248    0.0468726 
H -7.11567   2.98846   -1.26743    0.505806  -0.493362  -0.132006  
H -7.91529   1.3491     0.242229   0.882129  -0.0272979 -0.318654  
H -6.81561   0.0201814  0.682882  -0.0468328 -0.214025  -0.230177  
H -6.66969   1.53618    1.49838   -0.140316   0.2154     0.0189489 
H -3.71922   2.43596    0.96222   -0.12496    0.236278  -0.209308  
H -1.57149   1.51994    0.976279   0.549402   0.226008   0.0270578 
H -0.6095   -1.6093    -0.909058   0.298988  -0.581541  -0.349684  
H  0.295661  0.654434   0.837304   0.235397   0.612635   0.403398  
H  1.55486  -2.11548   -1.41296    0.245895  -0.166078   0.392614  
H  3.76124  -3.18588   -1.1553     0.0403455  0.274036   0.566426  
H  4.55406  -0.461752   2.10854    0.362455  -0.0703039  0.353551  
H  2.28066   0.370717   1.96795   -0.165018   0.720981   0.483171  
H -2.8366   -1.65102   -1.56491    0.188778  -0.547081  -0.143889  
H -4.93065  -0.665256  -1.78148   -0.473898   0.102676   0.645529  
36
Energy=-232.175353055 Properties=species:S:1:pos:R:3:forces:R:3
C -6.85753    0.82703    0.538905  -1.14891   -1.26355   -0.638579 
N -6.01391    0.730162  -0.619296   0.536251   0.999871  -0.0553846
C -6.54842    0.334668  -1.88739   -1.15444    0.192426  -0.376772 
C -4.6537     0.565111  -0.384459   0.611636   0.719434  -0.262792 
C -4.11315   -0.552541   0.216421   0.155318  -0.313303  -0.447994 
C -2.75477   -0.636924   0.445003  -0.0487929 -0.623166  -0.18282  
C -1.8739     0.370645   0.113975  -0.63691    0.552841  -0.704173 
C -0.458392   0.370702   0.400689   0.279905   0.256989   0.115605 
C  0.340906  -0.654188   0.176016   0.618949  -3.1406    -1.18366  
C  1.77931   -0.971302   0.246756   0.189952   2.0677     1.03883  
C  2.60801   -2.1003     0.0341997 -1.29784    0.510073  -0.438069 
C  3.97783   -2.05213    0.260027  -0.0647829  0.257633  -0.0969247
C  4.55841   -0.846157   0.674002  -0.815804  -0.0481129  0.0910729
N  5.99156   -0.714797   0.876814   0.215993  -0.0677717  0.684343 
O  6.5254    -1.21602    1.8587    -0.774593   0.174831  -0.90988  
O  6.5624    -0.0434169  0.0484854  0.159479   0.0734607 -0.104489 
C  3.74025    0.295626   0.834828   0.664019  -0.627802  -0.244428 
C  2.37769    0.227111   0.64872    2.01857   -0.927584   0.224435 
C -2.4284     1.48405   -0.548291   0.216022  -0.272265   1.09879  
C -3.77897    1.60579   -0.736893  -0.113632   0.246065   0.347863 
H -6.35304    0.536504   1.45425    0.354267   0.533535   0.0186287
H -7.62156    0.0405773  0.422101  -0.393934   0.122529   0.151367 
H -7.39309    1.78679    0.607923   0.428619  -0.112549   0.100462 
H -5.90723    0.425936  -2.79043    0.0449706  0.144947   1.06908  
H -6.90961   -0.691798  -1.83365    0.045825  -0.600046  -0.160593 
H -7.46273    0.925209  -2.08646    0.328489   0.0786576 -0.0123526
H -4.70736   -1.43357    0.398613  -0.242847   0.109435   0.230892 
H -2.41314   -1.5817     0.806806   0.465742  -0.250679   0.500901 
H -0.0971795  1.30142    0.771785   0.1665     0.619686   0.227199 
H -0.102227  -1.51252   -0.265184  -1.15097   -0.819549  -0.332118 
H  2.1501    -2.98178   -0.417752   0.210523   0.102897   0.365817 
H  4.57466   -2.94183    0.0296301 -0.179099   0.508353   0.294587 
H  4.18283    1.24197    1.05158    0.38062    0.307765   0.273879 
H  1.77296    1.06886    0.842659  -0.118373   0.660569   0.0428558
H -1.81588    2.3307    -0.758284   0.468615   0.312014  -0.226477 
H -4.11239    2.60836   -0.987675  -0.419344  -0.484738  -0.499096 
36
Energy=-232.774672641 Properties=species:S:1:pos:R:3:forces:R:3
C  2.71256    -4.05794  -0.0468363   0.310806  -1.63983     0.61495  
N  1.29851    -4.24586   0.140163   -0.267139   0.922687    0.44417  
C  0.698169   -5.53756  -0.00753693  0.371247  -1.09246     0.390222 
C  0.51887    -3.11704  -0.0845885  -0.555022   0.401888    0.620363 
C  0.431278   -2.48078  -1.3052     -0.533556  -0.18645    -0.308512 
C -0.340644   -1.34595  -1.44962     0.0245625 -0.420609   -0.583037 
C -1.04169    -0.7774   -0.40751     0.182969  -0.0310899   0.966712 
C -1.68384     0.515552 -0.558442   -0.207943  -1.21501    -0.753886 
C -2.08845     1.29293   0.427323   -0.488955   0.0531711   0.159115 
C -2.83016     2.52664   0.327441   -0.228826   0.857562   -0.549861 
C -3.90626     2.78186  -0.557678    0.385162  -0.483825    0.553094 
C -4.48981     4.03891  -0.652582   -0.0777945 -0.0117853   0.264223 
C -4.02526     5.07023   0.174102    0.677574  -0.693499   -0.0360206
N -4.62333     6.39483   0.159106    0.358711   0.626357   -0.249003 
O -4.2147      7.2507   -0.616016   -0.261719  -1.11035     0.534694 
O -5.48092     6.5723    0.993234   -0.178778   0.0761371   0.020588 
C -2.98722     4.8028    1.09599    -0.860325   0.183328   -0.610222 
C -2.38731     3.56476   1.15329    -0.97389    0.254515   -0.811879 
C -0.989356   -1.46536   0.821192    0.488447   0.782187   -0.471436 
C -0.188907   -2.56251   0.994267    0.29994    0.199753    0.185343 
H  3.04009    -4.27645  -1.05766     0.16771    0.509401   -0.611354 
H  3.15712    -4.88147   0.536298    0.273397   0.222836    0.150019 
H  3.11837    -3.11958   0.362457   -0.607641  -0.299997   -0.430397 
H -0.384101   -5.60811  -0.249722    0.789187   0.738315    0.121163 
H  1.24828    -6.10571  -0.756906   -0.0577335 -0.151378   -0.477647 
H  0.852828   -6.11302   0.924797   -0.195348   0.102652    0.0094334
H  0.847236   -2.92045  -2.19749     0.34136   -0.0212831   0.0737098
H -0.441333   -0.989846 -2.45125     0.0121299  0.624783   -0.369061 
H -1.85814     0.75829  -1.58075    -0.209115   0.424729   -0.595791 
H -1.80064     1.00317   1.40761     0.090824  -0.00358197  0.793091 
H -4.33495     1.92897  -1.08659     0.236406   0.41005    -0.0558791
H -5.35181     4.16344  -1.31765     0.498746   0.170621    0.295569 
H -2.69349     5.54971   1.79903     0.156695   0.487466    0.111151 
H -1.56673     3.40228   1.79523     0.579799  -0.119505    0.640707 
H -1.44246    -1.03571   1.68502    -0.407298   0.142933    0.337805 
H -0.00605527 -2.83042   2.03061    -0.13459   -0.710725   -0.372137 
36
Energy=-232.384695518 Properties=species:S:1:pos:R:3:forces:R:3
C -4.64522    3.61108    2.75839    -1.6088      0.680943  -0.0437511
N -4.92285    2.68379    1.69413     0.35517     0.786282  -0.404673 
C -6.23843    2.15207    1.50715    -0.854052   -0.0010635  0.734413 
C -3.82156    1.97534    1.2274      0.202836    0.0207468 -0.965282 
C -3.09025    1.10221    2.00537    -0.267608   -0.475996  -0.127195 
C -1.98933    0.453524   1.48406    -0.169961   -0.534663   0.286572 
C -1.54812    0.643925   0.191859   -1.00268     0.496895  -0.439656 
C -0.357078   0.0618538 -0.38204     0.367543    0.0417534 -0.221366 
C -0.0818258 -1.22771   -0.35023    -0.583227   -3.09824    0.989884 
C  0.950914  -2.14613   -0.860949    1.01292     1.91364   -0.722264 
C  1.3604    -3.48035   -0.618568   -1.09218     0.667563   0.0672371
C  2.47541   -4.02556   -1.24245    -0.314055    0.0739088 -0.0865894
C  3.19116   -3.24699   -2.16134    -0.407175    0.112985   0.0265097
N  4.32533   -3.77396   -2.90146    -0.00335844 -0.110645   0.776324 
O  4.90303   -4.77464   -2.495      -0.697626    0.60895   -0.154112 
O  4.65585   -3.133     -3.87237     0.221805   -0.0317958 -0.384823 
C  2.75197   -1.93324   -2.44433     0.116541   -0.725771   0.0450095
C  1.67031   -1.38765   -1.78992     1.58166    -1.50899   -0.337827 
C -2.33341    1.49544   -0.610623    0.916896    0.158002   0.691928 
C -3.39774    2.18518   -0.0949943   0.172135    0.400615   0.103567 
H -4.70891    3.16062    3.74318     0.627453   -0.252436   0.471299 
H -5.51737    4.28561    2.74257     0.2789      0.31296    0.053176 
H -3.75214    4.23798    2.60954    -0.231153   -0.707553  -0.0156672
H -6.73935    2.34442    0.533995    0.660715    0.11718    0.274766 
H -6.24746    1.07698    1.68342     0.0562761  -0.346778  -0.196575 
H -6.90662    2.55309    2.29266     0.236111    0.0644374 -0.357248 
H -3.43079    0.803481   2.98378     0.00975312  0.299043   0.176385 
H -1.55593   -0.287255   2.11937     0.670597   -0.220501   0.199052 
H  0.270063   0.76388   -0.880305    0.411919    0.492276  -0.261111 
H -0.806828  -1.85558    0.105743   -1.09797    -0.23056    0.906036 
H  0.706549  -4.10319   -0.00579342  0.414503    0.150286   0.0227308
H  2.71382   -5.07851   -1.05454     0.129721    0.597738  -0.147455 
H  3.22688   -1.36685   -3.2138      0.482982    0.129214  -0.250368 
H  1.39963   -0.382717  -1.95932    -0.0956333   0.577771  -0.385805 
H -2.00238    1.74737   -1.59198     0.181566   -0.0916223 -0.569156 
H -3.742      3.0117    -0.709449   -0.682524   -0.366577   0.246033 
36
Energy=-232.569898035 Properties=species:S:1:pos:R:3:forces:R:3
C  4.23501    0.721699 -0.759605   1.58187     0.162773    0.757074 
N  3.52977    1.21592   0.391675   0.319191    0.450113   -0.402644 
C  4.23369    1.44117   1.61785    0.0968852   0.662692    0.531688 
C  2.1675     0.939918  0.416532  -0.720919    0.626913    0.0541892
C  1.64853   -0.336391  0.48057   -0.0587098  -0.0474885   0.626167 
C  0.283374  -0.538513  0.472525   0.33055    -0.424531    0.140777 
C -0.627544   0.492516  0.38358    0.920206    0.567639   -0.371022 
C -2.04518    0.221676  0.317486  -0.455547    0.439346    0.694367 
C -2.68992   -0.586254 -0.501852   0.797818   -1.71325     0.811214 
C -4.05496   -1.11081  -0.491258  -1.31986     0.882778    0.386812 
C -4.68183   -2.09578   0.310899   0.832247    0.807963   -0.0494733
C -6.04928   -2.3303    0.241815  -0.00624085  0.177027    0.086465 
C -6.83249   -1.54804  -0.616952   0.502779    0.500513   -0.702717 
N -8.27381   -1.70526  -0.721782   0.160992    0.534007   -0.117761 
O -8.85943   -1.36084  -1.74097    0.825283   -0.284351    0.70019  
O -8.81431   -2.11597   0.279175  -0.346461   -0.356642    0.159956 
C -6.21605   -0.528656 -1.37839   -0.320309   -0.755691    0.368516 
C -4.85403   -0.331627 -1.33399   -0.916891   -1.12664     0.414548 
C -0.0888032  1.79459   0.373639  -0.534694   -0.82779    -0.541748 
C  1.26247    2.01034   0.329944   0.107683   -0.00206312 -0.487581 
H  4.18706   -0.35687  -0.865286  -0.465564   -0.339045   -0.441376 
H  5.29722    0.895669 -0.520157  -0.0639742   0.124438   -0.375318 
H  4.02126    1.27271  -1.68881   -0.333575   -0.346664    0.384001 
H  4.46337    0.572214  2.27137   -0.229313   -0.0241012  -0.455158 
H  5.17182    1.94327   1.38378    0.210904   -0.133263   -0.0554149
H  3.69179    2.17483   2.24428   -0.129376   -0.398829   -0.266153 
H  2.27997   -1.18917   0.671752   0.213516   -0.00562125 -0.244212 
H -0.0273626 -1.54604   0.64148   -0.497485   -0.452568   -0.236472 
H -2.54493    0.777443  1.0763    -0.841809    0.340437    0.383763 
H -2.0943    -1.15326  -1.17379    0.678106   -0.291524   -0.839614 
H -4.07041   -2.59244   1.06618   -0.251576   -0.0594027  -0.365663 
H -6.48537   -3.06967   0.923005   0.0182326   0.329412   -0.53318  
H -6.81357    0.138158 -1.9587    -0.421681    0.0691646  -0.329083 
H -4.401      0.384263 -1.96177    0.306901    0.7374     -0.378774 
H -0.733633   2.63019   0.225062  -0.474617    0.365842    0.0919876
H  1.5511     3.01553   0.0375446  0.485444   -0.188999    0.60165  
36
Energy=-232.314165403 Properties=species:S:1:pos:R:3:forces:R:3
C -3.95286   3.11065    3.8043   -1.05626     0.840979   0.0117056
N -4.38753   1.86102    3.23762   0.254293    0.687082   0.302916 
C -5.23621   1.02992    4.03513  -0.240946   -1.06398    0.273167 
C -3.55883   1.32003    2.26132  -0.573503   -0.277607  -0.669432 
C -2.24849   0.954766   2.48937   0.154732   -0.575948   0.0684204
C -1.4737    0.450105   1.46488   0.129419   -0.110286   0.792441 
C -1.93935   0.29895    0.176078 -0.468084   -0.0262655 -0.0586748
C -1.12604  -0.184445  -0.913539 -0.870081   -0.0395787 -0.383303 
C  0.125714 -0.592365  -0.83314   2.81761    -1.46897    1.90911  
C  1.12697  -1.25944   -1.68753  -1.56078     0.663427  -1.61442  
C  2.32198  -1.99937   -1.51142  -1.05101     0.389587   0.7063   
C  3.03662  -2.49843   -2.59305  -0.354502   -0.215731   0.0312345
C  2.54312  -2.29497   -3.88839  -0.716867   -0.0549161  0.268605 
N  3.18544  -2.84153   -5.07188   0.564223   -0.418827   0.584528 
O  3.57413  -4.00296   -5.05467  -0.393684    0.816631   0.227627 
O  3.34613  -2.07377   -5.99247  -0.204332    0.0426837 -0.266751 
C  1.32258  -1.60293   -4.06239   0.726537   -0.33214    0.0707004
C  0.643165 -1.07618   -2.98683   1.76177    -0.878776  -1.04341  
C -3.29444   0.62355   -0.033942  0.948034    0.445279  -0.0864901
C -4.06159   1.17246    0.958316  0.00503502  0.421151  -0.125212 
H -3.97094   3.08985    4.88875   0.664388   -0.117769   0.308007 
H -4.78256   3.7947     3.56026   0.207348    0.503869  -0.0469701
H -3.03764   3.55234    3.38002  -0.280594   -0.629983   0.276616 
H -5.62879   1.46569    4.97902   0.497514    0.158031  -0.823447 
H -6.08589   0.703446   3.43643  -0.348065    0.122967  -0.0847488
H -4.72873   0.0854868  4.30867   0.104302    0.175262   0.166552 
H -1.84005   0.926576   3.48681  -0.0335626   0.331327   0.119427 
H -0.51311   0.087675   1.75837   0.586898    0.0207805 -0.149371 
H -1.68081  -0.230782  -1.82156  -0.277781   -0.0856099 -0.691581 
H  0.567956 -0.576265   0.132222  0.0971031   0.375351   1.30864  
H  2.6068   -2.2583    -0.49025   0.175914    0.220668  -0.341067 
H  3.92604  -3.10651   -2.39298  -0.371398    0.382075  -0.316545 
H  0.885851 -1.52876   -5.03306   0.0683552   0.0785428 -0.551937 
H -0.227285 -0.500974  -3.13947  -0.590598    0.24005   -0.296472 
H -3.69315   0.60578   -1.02228  -0.157969   -0.21001   -0.539445 
H -4.97876   1.64122    0.614399 -0.213459   -0.409345   0.663284 
36
Energy=-232.221705586 Properties=species:S:1:pos:R:3:forces:R:3
C  1.12859  -5.08264   1.54942    1.57185    0.0477675  -0.259365  
N  0.675333 -4.5586    0.29214   -1.04082   -1.18237     0.466542  
C  1.04633  -5.25725  -0.899898   0.548956   0.0582473  -0.680376  
C  0.299834 -3.22068   0.252919  -0.824249   0.0197985  -0.285148  
C  1.1765   -2.17573   0.457689   0.191008   0.138072   -0.59085   
C  0.728483 -0.870645  0.433036   0.512111   0.0926161  -0.0220013 
C -0.592429 -0.534287  0.226261  -0.836243  -0.799871   -0.15622   
C -1.12218   0.806874  0.383095   0.528446   0.247366    0.093847  
C -2.00495   1.33124  -0.444859  -2.20938   -0.187935   -2.54171   
C -2.7333    2.60024  -0.622014   1.17599    0.74082     1.82846   
C -3.54391   3.20068  -1.61648    0.418659  -1.31472     0.474324  
C -4.02387   4.49721  -1.48097   -0.125573  -0.0233624   0.336898  
C -3.72789   5.21522  -0.314916   0.193769  -0.992126    0.536863  
N -4.23382   6.55216  -0.0521095 -0.947649   0.16956    -0.349597  
O -5.32857   6.6786    0.48252    1.04255   -0.391628   -0.301172  
O -3.55121   7.4672   -0.451463   0.103338   0.0321209   0.13677   
C -2.96379   4.59783   0.701898  -0.59406    0.405129   -0.57906   
C -2.45778   3.3275    0.540321  -0.935193   1.7823     -0.771761  
C -1.46964  -1.60551  -0.0358729  0.383135   0.515844    0.605885  
C -1.05173  -2.90733   0.0350252 -0.133818  -0.103766    0.370865  
H  0.909183 -4.41281   2.37402   -0.626444  -0.14566     0.00301246
H  2.23074  -5.0749    1.51637    0.328938  -0.401002    0.233222  
H  0.820274 -6.12515   1.72503   -0.232489   0.49449    -0.0414125 
H  0.962168 -6.36511  -0.877467  -0.191991   0.723804    0.469819  
H  0.463853 -4.89271  -1.74536   -0.322453  -0.0230366   0.0838053 
H  2.09105  -5.02404  -1.18008    0.170956  -0.185341    0.103027  
H  2.24111  -2.33893   0.507434   0.0304685 -0.199276    0.26329   
H  1.49311  -0.127131  0.485506   0.127445   0.628618    0.322015  
H -0.718219  1.35385   1.20288    0.518728   0.344981    0.372138  
H -2.40437   0.682222 -1.18445    0.155465  -1.11814    -0.912257  
H -3.86995   2.57146  -2.44637    0.234936   0.382264    0.0516158 
H -4.68795   4.89009  -2.25911    0.423176  -0.00634465  0.436554  
H -2.81651   5.09543   1.63417    0.105526   0.449119    0.300279  
H -1.82994   2.90907   1.27692    0.213144  -0.112407    0.649455  
H -2.51561  -1.42022  -0.123756  -0.484478   0.235957   -0.143576  
H -1.8532   -3.63699   0.101649   0.526245  -0.321887   -0.504185  
36
Energy=-232.369427681 Properties=species:S:1:pos:R:3:forces:R:3
C -2.88921   -4.2409    3.26416   0.330692  -0.622246    1.3681    
N -2.93942   -2.85652   3.65458   0.443376  -0.0430901  -0.176831  
C -3.89306   -2.42453   4.63038  -0.893796  -0.44786     0.338366  
C -2.44942   -1.9523    2.71924   0.652805   0.585289    0.357181  
C -2.98728   -1.79073   1.45948  -0.398924   0.438261    0.0221192 
C -2.43122   -0.893592  0.570367 -0.549847  -0.296401   -0.108444  
C -1.32012   -0.133352  0.867308  0.102609  -0.579873    0.570768  
C -0.7379     0.755264 -0.11101   0.247223   0.933729    0.521605  
C -0.547418   0.540338 -1.39836  -2.02408   -0.898446   -1.94521   
C -0.190561   1.35477  -2.57182   1.018      1.33376     1.02037   
C -0.826285   1.7207   -3.78365  -0.202648  -0.527429    1.13887   
C -0.242727   2.61519  -4.67193  -0.0910686  0.148063    0.269577  
C  0.988772   3.19674  -4.34324  -0.192505   0.00139992  0.707731  
N  1.63437    4.19518  -5.17883  -0.724918  -0.158282   -0.492714  
O  0.940862   4.99349  -5.79692   0.289555  -0.669407    0.570099  
O  2.83996    4.12938  -5.24925   0.235083   0.174616    0.143023  
C  1.59869    2.87325  -3.10943  -0.291491   0.121021   -0.847346  
C  1.03261    1.95405  -2.25473   0.0518783  0.752072   -1.68508   
C -0.811534  -0.265842  2.1748    0.114773  -0.173697   -1.02805   
C -1.31952   -1.18703   3.05102   0.293364  -0.317643   -0.089991  
H -3.87037   -4.70357   3.27052  -0.402353  -0.0968354  -0.66574   
H -2.38822   -4.72122   4.12101   0.253088  -0.427932   -0.192862  
H -2.28986   -4.47411   2.37023  -0.554072   0.519088    0.300289  
H -3.50144   -2.04927   5.6003    0.266594  -0.218469   -0.609499  
H -4.5505    -1.6614    4.21518   0.0239123  0.385256   -0.0513133 
H -4.57752   -3.26112   4.8669    0.375723   0.139317    0.030697  
H -3.92198   -2.25318   1.18567   0.0557695 -0.34113     0.0451479 
H -2.98043   -0.75142  -0.334277  0.113397   0.104896   -0.672158  
H -0.487743   1.68078   0.352941  0.451136   0.869163   -0.00430597
H -0.898752  -0.385938 -1.78091  -0.410972  -1.28381     0.0178125 
H -1.84278    1.35878  -3.94704   0.402978  -0.00662892 -0.178877  
H -0.804726   2.89906  -5.56883   0.507343  -0.0910895   0.34732   
H  2.48406    3.38362  -2.80276   0.485919   0.215064   -0.13095   
H  1.53569    1.67004  -1.37263   0.368226  -0.0255143   0.747794  
H  0.0922556  0.232397  2.4413    0.39304    0.452075    0.0694616 
H -0.68155   -1.40076   3.90338  -0.739806   0.0527156   0.29304   
36
Energy=-232.550292827 Properties=species:S:1:pos:R:3:forces:R:3
C -2.39922  -3.59918   -4.3687    1.18133    0.339792  -0.268486  
N -2.28725  -3.78937   -2.94692  -0.342611  -0.726368  -0.453209  
C -2.92062  -4.95726   -2.41409   0.0113356 -0.617833   0.97896   
C -2.12838  -2.65555   -2.15839   0.570273   0.119489   0.416572  
C -3.04975  -1.63077   -2.10094  -0.337362  -0.104567   0.529652  
C -2.81334  -0.519557  -1.31743  -0.520134   0.0207491 -0.0896839 
C -1.66345  -0.355678  -0.574728  0.589652  -0.876866   0.0462076 
C -1.305     0.876831   0.101017 -0.468185   0.228419   0.0730395 
C -0.742523  0.905147   1.29373   2.33646   -0.726264   0.183352  
C -0.133443  1.95473    2.12055  -0.744054   1.52282   -0.302206  
C  1.19582   2.39633    2.33178  -0.741109  -0.657085  -0.754281  
C  1.47696   3.52688    3.08843  -0.136876  -0.0718754 -0.0111988 
C  0.416686  4.26847    3.62574  -0.105607  -0.482791  -0.288988  
N  0.638549  5.4944     4.37398   0.233624  -0.390866   0.44394   
O  1.51732   5.54171    5.22593  -0.498946  -0.300735  -0.928016  
O -0.126838  6.39615    4.12143  -0.110273   0.295393   0.0199827 
C -0.912337  3.85908    3.37077   0.879162   0.358029   0.176762  
C -1.17958   2.71385    2.65456   1.26691    0.786918   0.793358  
C -0.753938 -1.43179   -0.597446 -0.308396   0.838239  -0.369239  
C -0.94928  -2.51773   -1.40798   0.220052   0.0276307 -0.425537  
H -2.50252  -4.55832   -4.86483  -0.58082   -0.0164825  0.0362816 
H -1.39019  -3.27518   -4.67329  -0.130788   0.32437   -0.246368  
H -3.1039   -2.83199   -4.72587  -0.15487   -0.429353   0.194293  
H -4.00511  -5.10491   -2.60647   0.330265   0.406319  -0.12273   
H -2.3905   -5.83278   -2.78747  -0.0587069 -0.220306  -0.287656  
H -2.78231  -5.01368   -1.31773  -0.0957117  0.343965  -0.378668  
H -4.02429  -1.72741   -2.55198   0.0624155 -0.0447665 -0.313635  
H -3.62879   0.165907  -1.24394  -0.119585   0.709601  -0.00222312
H -1.56324   1.7657    -0.425892 -0.175181   0.628119  -0.192936  
H -0.453972 -0.0310815  1.70358  -0.0627253 -1.14714    0.341342  
H  1.9892    1.87953    1.78919  -0.15113    0.122429   0.37412   
H  2.52091   3.84871    3.17477  -0.589845  -0.0636335  0.177777  
H -1.728     4.46913    3.68849  -0.219523   0.327872   0.370407  
H -2.17362   2.38313    2.53475  -0.821487  -0.113554  -0.202753  
H  0.18914  -1.3346    -0.110352  0.390085   0.112851   0.383341  
H -0.067451 -3.13265   -1.56115  -0.597638  -0.522514   0.0984279 
36
Energy=-232.671805742 Properties=species:S:1:pos:R:3:forces:R:3
C  0.808124   3.34266   4.08154   0.61999   -0.923007   -0.803091  
N -0.273689   3.56573   3.16104   0.818722   1.08898     0.31053   
C -1.14592    4.65404   3.47976  -0.973833   0.209323    0.389922  
C -0.712065   2.50294   2.37946   0.0187214  0.197156   -0.661538  
C -1.23061    1.33573   2.90016  -0.583132   0.0548502   0.0223041 
C -1.62006    0.308538  2.06483  -0.414241   0.0221295   0.51537   
C -1.50267    0.371489  0.692622  0.403712   0.781918   -0.656394  
C -1.74933   -0.799836 -0.128235 -0.842631   0.132538    0.386786  
C -1.315     -0.985105 -1.35982   2.43904   -0.304561   -0.575808  
C -1.32554   -2.10811  -2.30755  -1.41652   -0.89156     0.445385  
C -0.368964  -3.06662  -2.72324  -0.273037   0.76871     0.823546  
C -0.708505  -4.11754  -3.56584  -0.0405766  0.0171645   0.17165   
C -2.03835   -4.25233  -3.98559  -0.75168    0.69918     0.195814  
N -2.48944   -5.34108  -4.83667  -0.282833   0.119816    0.631807  
O -3.65116   -5.37568  -5.22334   0.919942   0.348686    0.31117   
O -1.6674    -6.20372  -5.04364   0.189221  -0.347255   -0.384628  
C -3.00477   -3.32726  -3.52824   0.624841  -0.422229   -0.290489  
C -2.65044   -2.26512  -2.72686   0.563379  -1.22575    -1.0035    
C -1.02298    1.58827   0.168137  0.369984  -0.933791    0.304063  
C -0.585276   2.59688   0.983933  0.425337  -0.03389    -0.01882   
H  1.40129    4.24716   4.16403  -0.250666   0.313426    0.49861   
H  1.49035    2.6511    3.5598   -0.106108  -0.12935     0.269792  
H  0.560559   2.87958   5.04952  -0.132302   0.412799   -0.0314977 
H -0.677098   5.65535   3.59165   0.196399  -0.768443   -0.22508   
H -1.93795    4.73467   2.736     0.161649   0.0363055  -0.289349  
H -1.68945    4.45113   4.42195   0.120656   0.11642     0.148932  
H -1.46826    1.24656   3.94805   0.310824   0.0400374   0.14948   
H -2.11485   -0.505752  2.54684  -0.0114516 -0.717997   -0.00302458
H -2.39112   -1.49698   0.35809  -0.279181  -0.749429    0.162654  
H -0.619507  -0.272497 -1.72892   0.573709   0.998106   -0.232256  
H  0.62332   -3.01463  -2.272    -0.221856   0.00376602 -0.374593  
H  0.0622042 -4.8565   -3.81242  -0.527387   0.329754   -0.103306  
H -4.03588   -3.47633  -3.7585   -0.368684  -0.157387   -0.36945   
H -3.36947   -1.54385  -2.4537   -0.661052   0.438506    0.342999  
H -0.832873   1.67259  -0.877259 -0.122099   0.0472875  -0.539674  
H  0.0184776  3.35073   0.48755  -0.496861   0.427799    0.481684  
36
Energy=-232.816506961 Properties=species:S:1:pos:R:3:forces:R:3
C -0.947849   0.127855  5.82892   0.0578665   0.635038   0.491612 
N -0.0480099 -0.250602  4.77527  -0.00594472 -0.815748   1.70309  
C  1.30486   -0.47785   5.16717   0.682857    0.0788622 -0.59803  
C -0.442775  -0.113179  3.48729   0.0238458  -0.332043  -2.37655  
C -0.563947  -1.21144   2.58274   0.889622    1.41917    0.21834  
C -0.86824   -1.01553   1.24958   0.244938    0.0692171  0.924712 
C -1.04361    0.249879  0.730917 -0.0047152   0.818405  -0.175971 
C -1.29474    0.525612 -0.662566 -0.344779   -0.329794  -0.582151 
C -1.81015   -0.343868 -1.56511   0.411773    1.13363    0.0647753
C -2.02998   -0.105552 -2.99378   0.0295839  -0.431104   0.711857 
C -1.47362    0.955018 -3.73341   0.488834    0.0487958 -0.0643278
C -1.68515    1.04645  -5.10807  -0.313678    0.134729   1.34135  
C -2.54752    0.123609 -5.67574   0.869971    0.198472  -1.54276  
N -2.72942    0.142448 -7.11706  -0.353514   -0.59834    0.551183 
O -2.39063    1.12406  -7.72176   0.259326    0.682509  -0.35896  
O -3.21621   -0.849866 -7.62638   0.00893348  0.104526  -0.0444807
C -3.0208    -0.968688 -5.0062   -0.592324   -0.594908   0.97201  
C -2.79895   -1.08261  -3.65096  -0.168221    0.295503  -0.0337772
C -0.924506   1.33644   1.60826  -0.50525     0.64249   -0.188991 
C -0.645432   1.16783   2.94656  -1.40967    -0.262387  -0.0269498
H -1.64157    0.866729  5.48023  -0.316438    0.807691  -0.214854 
H -0.510667   0.508893  6.80209  -0.0949014  -0.655047  -1.27042  
H -1.54541   -0.740699  5.9496   -0.755163   -0.935709   1.12141  
H  1.64579    0.531146  5.36017   0.877851    0.291825   0.972195 
H  1.49963   -1.18441   6.03668  -0.469682    0.761415  -1.19796  
H  1.8544    -0.726716  4.24962   0.0549585  -0.675904   0.404959 
H -0.208631  -2.16762   2.86127  -0.138909   -0.79541    0.557924 
H -0.919751  -1.85967   0.622474 -0.0875647  -0.790542  -0.608573 
H -1.09743    1.53509  -0.966555  0.180599    0.319623  -0.116472 
H -2.11719   -1.27449  -1.14596  -0.193652   -0.648626  -0.259376 
H -0.785192   1.65585  -3.23531  -0.507596   -0.3896    -0.324808 
H -1.26509    1.83702  -5.69849   0.0807812   0.114227  -0.0968562
H -3.59977   -1.6921   -5.54413  -0.183354   -0.219944  -0.104269 
H -3.26597   -1.87825  -3.07421   0.295258    0.115214  -0.220064 
H -1.15392    2.33747   1.19448   0.357979   -0.578285   0.424514 
H -0.854187   1.96309   3.64303   0.630377    0.382046  -0.0533479
36
Energy=-230.072799664 Properties=species:S:1:pos:R:3:forces:R:3
C -1.9865   -1.26308   -5.43241   0.0842181  -0.0641908 -0.284269 
N -0.803385 -0.677896  -4.8601   -0.550369    1.28559   -1.54138  
C  0.446413 -0.713839  -5.55124  -0.159035   -0.43958   -0.444909 
C -0.864339 -0.296764  -3.56217   0.453685    1.5233     2.64539  
C -0.751991  1.06202   -3.1377    0.769257   -1.89808    0.128507 
C -0.714252  1.39668   -1.79798   0.183085   -0.340122   0.677998 
C -0.75876   0.431285  -0.81458  -1.12795    -3.44318    1.54499  
C -0.762859  0.198157   0.705545  0.241785    3.43126    0.850202 
C -1.70973  -0.0623043  1.63925  -2.77196    -0.791133  -0.654535 
C -2.0838    0.219618   3.09434   3.78722    -0.0172079 -1.19718  
C -3.03198  -0.183133   4.05359  -0.0330453  -0.740144  -0.970574 
C -2.83919   0.105261   5.40358  -0.0912552   0.437618  -1.19412  
C -1.74732   0.891799   5.73029  -0.0526249  -0.728645   1.37841  
N -1.46277   1.15606    7.13039  -0.484025   -0.70758    0.187188 
O -1.16881   2.27346    7.46056   0.285809    0.564316  -0.076213 
O -1.55271   0.211021   7.89189  -0.0852147   0.0973414 -0.184017 
C -0.762686  1.21216    4.83964   0.46402     0.813858  -0.780733 
C -0.930779  0.912106   3.50526  -0.225458    0.771941   1.33001  
C -0.86627  -0.906537  -1.21857  -0.550333   -0.768265  -0.612202 
C -0.929806 -1.26589   -2.5468   -1.12743     0.329641  -0.149665 
H -1.70524  -1.7433    -6.3484   -0.0102337  -0.0722484 -0.827094 
H -2.91059  -0.643758  -5.64664   1.16646    -0.183775   0.600818 
H -2.16843  -2.07202   -4.77018  -1.3405     -0.849338   0.626534 
H  0.174945 -1.40012   -6.34299   0.666804    0.277297  -1.01305  
H  0.887893  0.258919  -5.94119  -0.532305   -1.04736    0.592554 
H  1.14297  -1.32186   -4.95884   0.444498    0.700914   0.152754 
H -0.474301  1.81118   -3.83036  -0.296792    0.55579   -0.689492 
H -0.604621  2.41214   -1.54243  -0.00384757  1.05582    0.337329 
H  0.182809  0.594623   1.02003   0.624603    0.319091   0.648292 
H -2.55516  -0.592532   1.26493  -1.02512    -0.192902  -1.10004  
H -3.87713  -0.817078   3.74211   0.429499    0.42113    0.180296 
H -3.53903  -0.198304   6.15731  -0.12841    -0.0884236  0.052129 
H  0.101715  1.737      5.19357   0.297651    0.188957   0.0843119
H -0.218906  1.26245    2.76075  -0.139378   -0.234461   0.545093 
H -0.988412 -1.66013   -0.416653  0.209751    0.246931  -0.883136 
H -1.30861  -2.23606   -2.82314   0.626947   -0.414147   0.0397977
36
Energy=-232.276658053 Properties=species:S:1:pos:R:3:forces:R:3
C -4.18009    2.39017     4.4498    -0.611377   -0.135704   0.268132 
N -3.23408    2.83201     3.4596     0.152447   -0.663888   2.84243  
C -3.07385    4.23993     3.2841     0.911253    0.271179  -0.668957 
C -2.78425    1.89102     2.596      1.76541    -0.969975  -1.97352  
C -1.41871    1.47932     2.52619   -1.24102     0.661986  -0.873308 
C -0.982724   0.593119    1.56035   -0.499219    0.792194   0.654897 
C -1.84235    0.087802    0.608124   0.264081    0.648348  -1.2048   
C -1.33737   -0.614573   -0.567459   0.00449812 -1.32721    0.292215 
C -0.0624965 -0.856384   -0.957893  -0.760133   -0.664232   0.703273 
C  0.453787  -1.7743     -1.98594   -0.656597    1.01239   -0.177726 
C -0.303021  -2.81236    -2.56133   -0.437518    0.201794  -0.264872 
C  0.17512   -3.50441    -3.67275    0.0508005   0.169814   1.30017  
C  1.45657   -3.20079    -4.10085   -0.490036   -0.45993   -1.54975  
N  1.95866   -3.84871    -5.30043    0.210418    0.655719   0.0929282
O  1.71161   -5.01301    -5.46585   -0.30417    -0.704079  -0.0286052
O  2.60014   -3.1613     -6.07311   -0.013753   -0.0579654  0.179565 
C  2.1713    -2.13753    -3.62752    0.531529    0.612215   0.847295 
C  1.6984    -1.43061    -2.54332    0.0292307  -0.37966    0.387758 
C -3.18487    0.486552    0.664367  -0.433208   -0.95759   -0.326251 
C -3.65076    1.35011     1.6311     0.031355   -1.22374    0.850518 
H -4.13195    3.05575     5.28852    0.368554    0.266145   0.790034 
H -4.17154    1.33325     4.85753    0.400011    1.14017   -1.04064  
H -5.09346    2.64906     3.97571   -1.95744    -0.547006   0.0509137
H -3.32092    4.36837     2.23815   -0.641908    0.963935  -0.428823 
H -3.63728    4.9575      3.96297    0.787727   -1.39514   -0.800423 
H -1.98546    4.38536     3.27514    0.0112003   0.796537   0.595856 
H -0.678637   2.00843     3.06513    0.387412    0.17089    0.897306 
H  0.0400776  0.34423     1.5398     0.93725    -0.300687   0.0134766
H -2.1372    -1.14809    -1.04287   -0.270443   -0.0400302 -0.682183 
H  0.675743  -0.403412   -0.336741   0.704474    0.405316  -0.0464533
H -1.32163   -3.00587    -2.18961    0.694265    0.054682  -0.180119 
H -0.384222  -4.29211    -4.13825   -0.0960622  -0.134708  -0.0702358
H  3.11362   -1.90651    -4.08201    0.275325    0.120505  -0.0942562
H  2.30418   -0.658509   -2.07355   -0.263859   -0.0707838 -0.277851 
H -3.87746    0.00462546 -0.0525461  0.342425    0.584103   0.410825 
H -4.7065     1.40319     1.8401    -0.18292     0.504405  -0.48882  
36
Energy=-231.98034529 Properties=species:S:1:pos:R:3:forces:R:3
C -2.06348    5.35086   2.36764  -0.568157   0.516339   -0.166484  
N -1.0267     4.60016   1.71599  -0.0814108  2.54223     0.251194  
C  0.0400394  5.39449   1.18809   1.23403   -0.893457    0.439215  
C -1.27355    3.32571   1.33069   0.148353  -2.48456    -1.11793   
C -0.55659    2.20004   1.83853  -0.435136   1.0309     -1.26022   
C -0.768027   0.928438  1.34195   0.0479481  1.08435     0.123007  
C -1.66219    0.696116  0.318462  0.883463  -0.0534705  -1.10579   
C -1.67733   -0.577697 -0.395692 -0.770842  -1.55285     0.450037  
C -0.875422  -1.66239  -0.266817 -0.701696   0.350719    1.42763   
C -0.917166  -3.10046  -0.674879 -0.895384   1.14879    -1.58378   
C -1.90999   -4.04278  -0.346644 -0.351445   0.54263    -0.00973393
C -2.03253   -5.22455  -1.07548   0.776621   0.531391    0.894887  
C -1.07398   -5.46972  -2.04432  -1.11332   -0.714434   -0.966025  
N -1.20913   -6.64536  -2.88738  -0.349539  -0.401512    1.00794   
O -0.854875  -6.58408  -4.03401   0.273575   0.169747   -0.515986  
O -1.68087   -7.63622  -2.36134  -0.0377437  0.0936346  -0.0511114 
C -0.16376   -4.53555  -2.44956   0.974276   0.642254    0.234692  
C -0.0481839 -3.35314  -1.75139   0.201375  -0.313188    0.506458  
C -2.3702     1.7935   -0.190474 -0.925473  -0.580304   -0.235207  
C -2.19601    3.06783   0.302571 -0.861181  -0.636626    1.10917   
H -3.02677    5.026     2.02807  -0.868462  -0.00143614 -0.495674  
H -2.0426     6.48091   2.29066   0.469803  -1.43398    -0.0129283 
H -2.01734    4.998     3.36734  -0.116973   0.434774    1.56875   
H  0.632032   4.63203   0.698433  0.505072   0.2878     -0.921379  
H -0.149152   6.30011   0.526813 -0.189769  -1.18905     0.87064   
H  0.642638   5.60431   2.08177   0.198766   1.11582    -0.265835  
H  0.299635   2.34657   2.44147   0.337878   0.271835    0.897904  
H -0.192939   0.139308  1.7357    0.490309  -0.759583    0.395689  
H -2.59259   -0.669871 -0.94722  -0.218368  -0.233058   -0.685108  
H -0.0697574 -1.52852   0.418014  0.89608    0.213827    0.318119  
H -2.6549    -3.79329   0.425415  0.49321   -0.147409   -0.446451  
H -2.78586   -5.95523  -0.854928 -0.130005  -0.108641    0.0348758 
H  0.477679  -4.76556  -3.27634   0.204767  -0.00609999 -0.25107   
H  0.747439  -2.64665  -1.97863  -0.394277  -0.0783065  -0.100714  
H -3.14563    1.57625  -0.950339  0.617053   0.360327    0.328323  
H -2.94355    3.82174   0.118479  0.256603   0.250588   -0.667106  
36
Energy=-232.312484925 Properties=species:S:1:pos:R:3:forces:R:3
C -4.56782   -3.47485    -3.25373   0.120685  -0.577456    0.309397  
N -3.32875   -2.77351    -3.44932  -2.62722   -0.387172   -0.69085   
C -2.56778   -3.14972    -4.59658   1.16054    0.400027   -0.00407318
C -2.84189   -2.06273    -2.40464   1.80749    1.75144     1.19468   
C -2.62972   -0.651263   -2.44732   0.795748  -1.50982     0.170837  
C -2.03348    0.0189371  -1.39679  -0.362744  -0.738591   -0.677463  
C -1.59595   -0.650025   -0.273363  0.165687  -0.379104    0.340734  
C -0.845709   0.00137133  0.775601  0.0760505  1.02754     0.778649  
C -0.68752    1.33499     0.956296  1.25295   -1.39629    -1.14105   
C  0.224295   2.06141     1.87678  -1.06694   -0.271619    0.76041   
C  1.61486    2.27912     1.89462  -0.280948  -0.0278814  -0.751216  
C  2.20642    2.99028     2.93727  -0.647281  -0.882372   -0.494849  
C  1.38754    3.36352     3.98975   0.8643     1.30956     0.256483  
N  1.93957    4.17587     5.0605    0.863327  -0.401452   -0.567467  
O  1.24094    4.45815     5.99658  -0.436921   0.124845    0.419773  
O  3.10107    4.51739     4.93663  -0.0847432  0.0289993   0.0883167 
C  0.0266372  3.25366     3.95429  -1.02255   -0.509704   -0.0215753 
C -0.572391   2.5726      2.91689   0.427718  -0.00454962  0.297246  
C -1.79602   -2.03629    -0.22067  -0.164461  -0.0800338   0.952584  
C -2.40918   -2.72548    -1.24361  -1.12252    0.525282    0.579891  
H -5.27615   -2.87013    -2.7233   -0.218063   0.424805    0.731066  
H -4.5587    -4.4944     -2.75992   0.302548   0.751945   -0.590643  
H -4.94546   -3.49282    -4.24524  -0.758887  -0.871179   -0.896146  
H -1.80362   -3.78303    -4.16468   0.534552  -1.11578    -0.649072  
H -3.10216   -3.63712    -5.47413   0.484955   0.87507     1.41067   
H -1.99124   -2.25276    -4.85904  -0.303427  -0.0392568  -0.752224  
H -2.71995   -0.13039    -3.36311  -0.620223   0.353029   -0.687326  
H -1.87852    1.05587    -1.49294   0.0992165  0.973436   -0.0884249 
H -0.485812  -0.672048    1.52883   0.520284  -0.206963    0.165206  
H -1.20405    1.93472     0.242478 -0.141674   0.709954   -0.267903  
H  2.21917    1.97156     1.02663  -0.353486   0.0358482   0.590996  
H  3.26125    3.18048     2.97161   0.149855   0.0270128  -0.0217271 
H -0.544572   3.65957     4.76476  -0.201605   0.0858424   0.249478  
H -1.64089    2.36768     2.92744   0.292296   0.245416   -0.0825765 
H -1.51828   -2.54351     0.723512 -0.0918552  0.138152   -0.767268  
H -2.81776   -3.70576    -1.06141   0.587351  -0.388979   -0.144571  
36
Energy=-229.987435465 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0516149  2.44896   4.90255   0.703071   0.168027  -0.281605  
N  0.274449   1.06643   4.57781  -0.362744   1.23519   -0.291758  
C  1.34389    0.34205   5.19925  -0.110812   0.0151928  1.3928    
C -0.263151   0.612487  3.42087  -1.0103    -1.87968   -2.48696   
C -1.23108   -0.435828  3.36407   1.87443    0.717503  -0.518575  
C -1.67577   -0.940125  2.15734   0.240563  -0.0584925 -0.788258  
C -1.18584   -0.469587  0.957502  1.65677    2.89179   -2.76378   
C -1.22146   -0.61002  -0.588503 -2.79919   -2.72236   -0.0502002 
C -1.65464    0.11192  -1.65029   0.837479   2.00421    0.300914  
C -2.14197   -0.015264 -3.08755   1.12364   -2.87511    1.55378   
C -1.66835    0.435897 -4.33396   0.649789   0.169714   0.732645  
C -2.08573   -0.177761 -5.5138   -0.578841   0.732441   0.953436  
C -3.05797   -1.15776  -5.40465   0.743236  -0.491668  -1.11584   
N -3.46729   -1.87118  -6.60233   0.392705  -0.564638  -0.119356  
O -4.21036   -1.32179  -7.37044  -0.287524   0.410863  -0.260132  
O -3.01745   -2.99137  -6.75684  -0.132192   0.304954   0.247485  
C -3.4615    -1.68154  -4.20958  -0.695147   0.0435091  0.745562  
C -3.03774   -1.09818  -3.03527  -0.538207   0.164402  -0.632051  
C -0.233142   0.557586  1.00006   0.32416    1.15797    0.526867  
C  0.209719   1.09467   2.18866  -1.01017    0.662092   0.101673  
H -0.995889   2.66283   4.97848  -0.787689  -0.0374407 -0.41196   
H  0.515861   3.26126   4.26378  -0.0779142 -0.863801   0.493844  
H  0.385173   2.46592   5.90976   0.624617   0.925127   0.958325  
H  0.743749  -0.163327  5.94489   0.65048   -1.49903    0.621319  
H  2.0315    -0.364146  4.63205  -1.07007    1.23968    0.312056  
H  1.86689    1.09301   5.80617   0.734912  -0.3752    -0.488482  
H -1.45857   -0.993214  4.23338  -0.483219  -0.0135218  0.797852  
H -2.37109   -1.73051   2.17511  -0.814804  -0.757915  -0.041328  
H -1.07713   -1.66676  -0.701871 -0.0389366 -0.852767  -0.876922  
H -1.62535    1.16669  -1.4999   -0.34674    1.17273    0.793593  
H -0.886583   1.21121  -4.36431  -0.469295  -0.444039   0.00559318
H -1.73343    0.137621 -6.47633   0.104332   0.113783  -0.100045  
H -4.14214   -2.50896  -4.21294  -0.202506  -0.272064   0.0882396 
H -3.4387    -1.41971  -2.07629   0.297655  -0.0924691 -0.340475  
H  0.0841252  0.98247   0.028097  0.150205  -0.124706   1.00967   
H  0.693759   2.05735   2.19568   0.708255  -0.204264  -0.0679154 
36
Energy=-231.32623729 Properties=species:S:1:pos:R:3:forces:R:3
C -6.39075   2.09479   -0.922238 -0.489554   -0.437045   0.00140482
N -5.59232   1.29162   -1.8086    1.05462     0.86782    0.2366    
C -6.14942   0.621831  -2.94357  -1.2351      0.473561   0.0148579 
C -4.37097   0.92522   -1.35292   3.05309    -1.0327     0.176656  
C -3.15018   1.30594   -1.98837  -1.15726    -1.52192    0.490889  
C -1.93114   0.824373  -1.55212  -0.207329   -0.208447   0.30139   
C -1.84369  -0.0631309 -0.500588 -1.03701    -0.408698   1.93557   
C -0.708532 -0.659404   0.215038  2.31925     0.430841  -0.52541   
C  0.314579 -0.0024763  0.813298  0.122329    1.13509   -2.27816   
C  1.75949  -0.337385   1.06054  -1.43667    -1.52955    1.26011   
C  3.0194    0.0219086  0.545801 -0.797832    0.805327  -0.0878698 
C  4.18457  -0.523999   1.08168  -1.11153    -0.173542  -0.549346  
C  4.03465  -1.50382    2.04866   1.43161     0.545122   0.600902  
N  5.22718  -2.0399     2.68218  -0.565662   -0.125319   0.403942  
O  6.23878  -2.09832    2.03622   0.555067    0.0722762 -0.452507  
O  5.12555  -2.39538    3.84165  -0.00172253  0.0186415 -0.209887  
C  2.83682  -1.80016    2.63414  -0.981145   -0.427926   0.191532  
C  1.6795   -1.24917    2.12829   0.847477   -0.538278  -0.0526298 
C -3.03537  -0.44669    0.129745 -0.288691   -0.0408981  0.557442  
C -4.26175   0.0367976 -0.269763  0.374204    1.02165    0.621235  
H -6.15168   3.13326   -1.03709   0.631694    0.840413   0.143372  
H -6.41882   1.87646    0.189037  0.145775   -0.288884  -1.32963   
H -7.33783   2.00159   -1.39168  -1.56481     0.0174824  0.489483  
H -6.92884   1.3421    -3.15633  -0.364045    0.0421347 -1.45892   
H -5.50487   0.386798  -3.85051  -0.582532    0.431092   1.59886   
H -6.73076  -0.230699  -2.56799   0.441816   -0.768932  -0.476103  
H -3.1714    1.78142   -2.93261  -0.173734    0.811659  -0.478716  
H -1.06528   1.11816   -2.0741    0.948247    0.325043  -0.396991  
H -0.651496 -1.72521    0.109321  0.207345   -0.482916  -0.232212  
H  0.113129  1.02458    1.01474  -0.0195387   1.00694   -0.226055  
H  3.08362   0.815113  -0.215707 -0.0494465  -0.558831   0.35464   
H  5.15804  -0.260714   0.7169    0.126774    0.0614417 -0.0795005 
H  2.81911  -2.49732    3.4475   -0.0274165  -0.221955   0.250184  
H  0.705046 -1.56136    2.49812   0.388099    0.191256   0.0632728 
H -2.93954  -1.09024    1.0256   -0.29958     0.32955   -0.671853  
H -5.10642  -0.0252559  0.396399 -0.256774   -0.661499  -0.186546  
36
Energy=-231.686727063 Properties=species:S:1:pos:R:3:forces:R:3
C -7.12266  -0.36192    0.191569  -0.407145  -0.268552  -0.248061  
N -6.07219   0.481705  -0.306654  -1.44752    1.31002   -0.0518555 
C -6.40011   1.46179   -1.29251   -0.385824  -0.180971  -0.505751  
C -4.78246   0.171199  -0.0350118  2.63904    0.0795914  0.49389   
C -3.91541   1.01556    0.722843  -0.357972  -0.81951   -1.36614   
C -2.57811   0.71117    0.887966  -0.89771    0.0980682 -0.421446  
C -2.01877  -0.407543   0.307747   0.843195   0.87616   -1.73583   
C -0.554735 -0.537157   0.136345   1.04413   -0.594013   1.50446   
C  0.473249  0.343775   0.194926  -1.23256    0.218255   1.46003   
C  1.95889   0.295418   0.384782  -0.539172  -1.88487   -1.2284    
C  2.66353  -0.166753   1.51229   -0.633751  -0.312051   0.00393906
C  4.0107   -0.510353   1.41291   -0.779585   0.904857  -0.0852701 
C  4.63484  -0.269064   0.20056    0.761666  -1.3483     0.493534  
N  6.01395  -0.694854   0.0341305  0.371329   0.887155  -0.120001  
O  6.30477  -1.8256     0.318462  -0.0680824 -0.512754   0.27434   
O  6.79756   0.135814  -0.386598  -0.280114  -0.139236  -0.0401644 
C  3.95817   0.0835142 -0.932228  -0.301952   0.907268  -0.529623  
C  2.62031   0.403642  -0.85161    0.0930265  0.454568   0.412317  
C -2.85902  -1.24294   -0.440996   0.530619  -0.950987   0.313325  
C -4.20069  -0.975534  -0.601575  -0.0937621 -0.52195    1.46469   
H -6.90221  -1.38624   -0.034112  -0.0597727 -0.954811  -0.497634  
H -8.18548  -0.163609  -0.146771   1.47316    0.222733   0.375866  
H -7.00034  -0.304588   1.24408   -0.751383   0.0870151  1.37774   
H -7.37076   1.08514   -1.58834   -0.672041   0.930137  -0.322037  
H -6.42494   2.55699   -0.987299   0.189426  -1.27734   -0.270881  
H -5.79879   1.2547    -2.18769    0.384814   0.775181   0.0839205 
H -4.22357   1.99313    0.982669  -0.586262   0.530218   0.586153  
H -1.97957   1.38273    1.435      0.645915   0.593331   0.537465  
H -0.345358 -1.58662    0.208278   0.665507  -0.581274  -0.42019   
H  0.169036  1.36252    0.269902  -0.372983   0.950436  -0.219963  
H  2.11668  -0.351993   2.45029    0.331704   0.177378  -0.56631   
H  4.56972  -0.875228   2.2522     0.0336586 -0.0786467  0.156823  
H  4.4981    0.15127   -1.85516    0.0955032  0.0662322 -0.321083  
H  2.08917   0.802113  -1.71353    0.0846031 -0.392166   0.179003  
H -2.41354  -2.18055   -0.826127  -0.407938   0.687143  -0.0312654 
H -4.87154  -1.76031   -0.910082   0.0882246  0.0616879 -0.735585  
36
Energy=-231.374542586 Properties=species:S:1:pos:R:3:forces:R:3
C -5.18276   2.73772   -3.35667   -0.162305  -0.146746   -0.461018 
N -3.79804   2.89186   -2.99847   -1.37871    1.3471     -0.471943 
C -2.96175   3.73718   -3.79838   -0.259026   1.23974     0.83547  
C -3.26979   1.98424   -2.14362    1.81424   -1.47631     1.97134  
C -2.79875   2.31839   -0.837658   0.338252  -0.628741   -1.53529  
C -2.17123   1.38311   -0.0378141 -0.433861   0.631419   -0.832459 
C -1.95137   0.0944432 -0.476028   1.10234   -0.0133548  -0.0497914
C -1.0412   -0.799954   0.236047  -0.205556  -0.992346    1.17397  
C -0.2508   -0.572184   1.3129     1.53309    2.31361     0.370647 
C  0.811829 -1.27769    2.14623   -2.56473   -1.61992    -1.67669  
C  1.89481  -0.987347   2.99726   -0.683757   0.941141   -0.0942927
C  2.50856  -2.00027    3.73218   -0.377323   0.582305   -1.14981  
C  2.08067  -3.29635    3.49839    0.310961  -0.47184     1.54549  
N  2.6315   -4.37699    4.29837    0.678521   0.913056    0.0628389
O  2.1852   -5.48496    4.16709   -0.286605  -0.565175   -0.111614 
O  3.53258  -4.08024    5.06064   -0.0108232 -0.103016    0.0228684
C  0.973258 -3.5965     2.75749   -0.708436  -0.188037   -1.04362  
C  0.343424 -2.59982    2.04417    1.0102    -1.04052     0.397449 
C -2.40668  -0.245139  -1.7574    -0.206943  -1.12246     0.29318  
C -3.05638   0.661178  -2.56601   -1.04037   -0.243045    0.982815 
H -5.34954   3.28411   -4.26354   -0.286877   0.597064   -0.42308  
H -6.01407   3.01483   -2.63867    1.34879   -0.309939   -0.230693 
H -5.21625   1.72291   -3.66498   -1.25295   -1.33015    -0.0470354
H -2.47919   4.28198   -2.99721    1.39993    0.484383   -0.324948 
H -2.22621   3.34341   -4.57114   -1.10653   -0.00362386  0.906009 
H -3.66609   4.48616   -4.18407    0.513504  -0.213232   -0.706328 
H -2.72138   3.33204   -0.546697  -0.514804   0.806095    0.284193 
H -1.82113   1.69137    0.906061   0.280452   0.239079    0.912132 
H -1.22209  -1.81127   -0.0720062  0.46469   -0.521122   -0.529966 
H -0.246162  0.441514   1.64216   -0.113513   1.15896     0.0179772
H  2.18825   0.0623177  3.15629   -0.0756531 -0.608807   -0.175167 
H  3.32818  -1.80683    4.39615    0.0987456  0.0678646   0.0865746
H  0.646707 -4.61574    2.70826   -0.109425  -0.322909   -0.0169044
H -0.464613 -2.8332     1.35396    0.286984  -0.099205    0.593812 
H -2.29995  -1.30523   -2.05859    0.0324498  0.770185   -0.062431 
H -3.65115   0.312275  -3.39402    0.565058  -0.0714951  -0.513684 
36
Energy=-231.151006354 Properties=species:S:1:pos:R:3:forces:R:3
C  0.989916  3.31059  -4.02109    0.315123   0.00608381 -0.328553 
N  1.1021    3.49535  -2.59869   -1.54202    0.262734   -0.378047 
C  2.0502    4.41418  -2.05646    0.313643  -0.263289   -0.203521 
C  0.460602  2.58517  -1.82821   -1.47      -1.06387     2.51852  
C -0.606536  2.92157  -0.941009   1.83962   -0.731639   -0.0618974
C -1.16333   1.98132  -0.0959185  0.232913  -0.398156   -0.0597198
C -0.695964  0.684782 -0.0558304  0.926288  -1.76811    -1.47855  
C -1.10526  -0.557508  0.634994  -1.98553    0.057439    1.63943  
C -2.27229  -1.23541   0.513693  -1.41171    2.23125    -0.022593 
C -3.13476  -2.05499   1.44228    2.5657    -1.01658    -0.26719  
C -4.42417  -2.01694   2.00563    0.114795   0.583846   -1.0639   
C -4.87133  -3.05572   2.82036    0.880438   0.87899    -0.165171 
C -3.95868  -4.04925   3.13266   -1.28763   -0.97857     0.0767144
N -4.41102  -5.18486   3.91792    0.404006  -0.249003   -0.41671  
O -5.11409  -4.97647   4.8699    -0.48171    0.256312    0.461005 
O -4.04962  -6.28832   3.55345    0.0480123  0.254391    0.0537224
C -2.74049  -4.16381   2.52579    1.02894    0.0801698  -0.226486 
C -2.29621  -3.15425   1.69979   -0.333745  -0.468737    0.985189 
C  0.353207  0.342857 -0.920044   0.198539  -0.315942   -0.528141 
C  0.910388  1.25451  -1.78941   -0.956545  -0.17242    -0.750214 
H  0.506944  4.16181  -4.45805   -0.8204     0.597144   -0.369716 
H  0.506684  2.38578  -4.46221    0.669403   0.89523     1.20899  
H  2.00655   3.42678  -4.30214    1.1996    -0.520528   -1.37754  
H  2.88196   4.24755  -2.72874    0.792738   0.984715   -0.301553 
H  1.75412   5.50966  -1.98227    0.206645  -1.28671    -0.0481539
H  2.43069   3.98356  -1.12072   -0.495566   0.59028     0.219634 
H -0.839577  3.93604  -0.754832  -0.397512   0.789353   -0.328991 
H -1.93036   2.291     0.55542   -0.865885   0.193406    0.621238 
H -0.437251 -0.810618  1.43504    0.163512  -0.052227    0.62648  
H -2.80264  -1.03012  -0.387752  -0.654751   0.65431    -0.657381 
H -5.11489  -1.20953   1.71547    0.443097  -0.406149    0.264041 
H -5.85205  -3.05866   3.25421   -0.149041   0.0524106   0.046042 
H -2.13319  -5.01854   2.7461     0.208266  -0.268313    0.050258 
H -1.28387  -3.16446   1.30123   -0.418731  -0.203292    0.0502583
H  0.656954 -0.72173  -0.936978   0.0532767  0.814868   -0.0641896
H  1.4856    0.909994 -2.63292    0.666245  -0.0193996   0.276686 
36
Energy=-232.765430264 Properties=species:S:1:pos:R:3:forces:R:3
C  3.40743   -3.46122   -4.0736    0.0384306   1.04475   -0.84252  
N  3.61497   -3.33415   -2.64763   0.0190904  -2.97327   -0.742819 
C  4.96652   -3.66628   -2.29719   0.286814   -0.118547   0.863631 
C  2.91353   -2.37477   -1.95845  -0.00570069 -0.101378   0.106427 
C  2.16901   -2.696     -0.819278  0.764282    1.33476    0.0605312
C  1.52265   -1.70048   -0.105815  0.699929   -0.514236  -0.404991 
C  1.54706   -0.378703  -0.530426  0.468983    0.436358  -0.254784 
C  0.836214   0.692843   0.141341  0.365028   -0.550909  -0.0788941
C -0.0146452  0.567432   1.16916  -0.207408    0.69886   -0.0205358
C -0.611279   1.66364    1.89293  -0.203944    0.16904    0.311167 
C -0.0710276  2.95429    1.85545  -0.592084    0.0343716  0.279368 
C -0.648933   3.98506    2.55282   0.255012    0.239557   0.0374866
C -1.72582    3.77872    3.40309   0.402165   -0.751032  -0.610678 
N -2.20624    4.86629    4.15055   0.940653    0.412079  -0.110425 
O -1.54524    5.88209    4.20563   0.390076    0.304777  -0.278423 
O -3.22721    4.71964    4.74031  -2.05532    -0.321012   1.065    
C -2.28267    2.50181    3.47837  -0.44252     0.07356   -0.527216 
C -1.74046    1.48114    2.70874  -0.784312   -0.0869812  0.535524 
C  2.36086   -0.0965817 -1.64615  -0.91167     0.421012  -0.866808 
C  2.97827   -1.07476   -2.41229  -1.55959     1.16251    0.636658 
H  3.10414   -2.44805   -4.41448   0.49161    -0.494991  -0.581454 
H  2.535     -4.06166   -4.30024  -0.0698614  -0.589983   0.0867037
H  4.30437   -3.85388   -4.66094  -1.16495     0.645567   0.986452 
H  5.30369   -4.74693   -2.39734  -0.779362    1.21032   -0.0152847
H  5.51764   -3.00539   -2.92438   1.48565     0.0957954 -0.735429 
H  5.18155   -3.30348   -1.29565  -0.102116   -0.374227   0.404774 
H  2.2331    -3.66725   -0.423353 -0.092942   -1.01485    0.223276 
H  1.1261    -1.97423    0.834296 -0.777146   -0.109071   0.590577 
H  1.03381    1.66498   -0.251197  0.192648    0.498547  -0.131418 
H -0.361798  -0.365346   1.51068  -0.0758071  -1.1159     0.216134 
H  0.792307   3.1608     1.28351   0.61635     0.0881473 -0.527654 
H -0.295219   4.9977     2.46216   0.271038    0.0852247  0.0136911
H -3.23693    2.3494     3.99093   0.606543    0.0512556  0.112023 
H -2.31445    0.551837   2.79794   0.704474    0.0784715 -0.393854 
H  2.35197    0.90333   -2.08391   0.0647666  -0.0531064  0.446449 
H  3.26605   -0.813416  -3.41321   0.76119     0.0845284  0.147319 
36
Energy=-230.182655125 Properties=species:S:1:pos:R:3:forces:R:3
C  5.1137    -2.73702    2.81814  -0.442895  -0.860656    0.754489 
N  5.15505   -1.29886    2.6491    1.09703   -1.55102     0.486803 
C  6.45494   -0.842872   2.23392   0.185759   0.465258    0.237706 
C  4.03257   -0.724103   2.10404  -0.400831   0.493392   -0.281357 
C  3.40202    0.363448   2.7163    0.161013  -0.333202   -1.76698  
C  2.30979    0.965101   2.11387  -0.516813   0.238488   -0.761141 
C  1.78026    0.473774   0.92805   0.54978   -3.44586    -4.67153  
C  0.634277   0.514229  -0.212731 -0.124249   3.35978     3.28227  
C  0.0362947  0.0533021 -1.32001   1.43282    0.00401509  2.00259  
C -1.25476    0.515621  -1.77982  -0.684608   1.21436    -1.01781  
C -2.4251    -0.251989  -1.76863   0.526644   0.533445   -0.0843611
C -3.59656    0.234104  -2.29226  -0.303563  -0.0927168  -0.247596 
C -3.65315    1.45725   -2.9449    1.0717    -0.520449    0.519275 
N -4.86972    1.84229   -3.53147  -0.328939  -0.832724   -0.534588 
O -5.63319    0.987682  -3.92965   0.0034461 -0.515539    0.21182  
O -5.07175    3.00654   -3.65548  -0.306362   2.20812    -0.142688 
C -2.50244    2.24472   -2.98946  -0.360963   0.375177    0.599096 
C -1.34075    1.77926   -2.38788  -0.211321   0.822166   -0.174633 
C  2.48753   -0.582475   0.319124  0.742009  -1.78633     0.894352 
C  3.55154   -1.23993    0.919678 -1.63181    0.23698    -0.344662 
H  5.08118   -2.86086    3.92192  -0.556502  -0.46126    -0.38339  
H  6.06962   -3.17346    2.55591   0.0335346 -0.218115   -0.509868 
H  4.27529   -3.31607    2.30297   0.992911   0.902834    0.778997 
H  6.81074   -0.907349   1.15653  -0.788325  -0.114416    0.924543 
H  6.40684    0.159451   2.59016   0.563508   1.36206    -0.433045 
H  7.1822    -1.31106    2.89181   0.214642  -0.296349   -0.204977 
H  3.85557    0.814926   3.54975   0.268053   0.313783    0.913457 
H  1.98676    1.88155    2.52834  -0.767289   0.629595    0.51553  
H  0.230977   1.37394    0.273505 -2.17202    0.923104   -0.457399 
H  0.45854   -0.696812  -1.92521   0.425684  -1.12399    -0.471677 
H -2.42959   -1.22183   -1.35089   0.119122  -0.734719    0.499191 
H -4.52154   -0.310442  -2.21069  -0.0250368 -0.292093   -0.0366656
H -2.5615     3.28271   -3.32951   0.0365779 -0.574743   -0.240214 
H -0.535276   2.52153   -2.42373   0.0796621 -0.808938    0.256572 
H  2.07429   -1.07244   -0.564452  0.370727   0.333627    0.212799 
H  3.78964   -2.22543    0.566045  0.746913   0.146932   -0.324909 
36
Energy=-232.353915702 Properties=species:S:1:pos:R:3:forces:R:3
C -2.88231   -3.79466   1.64194  -0.960903   0.580011    0.570759  
N -1.43749   -3.79085   1.7449   -1.6583    -1.4151      0.0969177 
C -0.87594   -5.05958   1.36425   0.490702  -0.190243    0.287103  
C -0.805514  -2.63081   1.36762   0.485461   0.433158   -0.148591  
C  0.130688  -2.00898   2.19952  -0.045117  -0.0197973  -1.50646   
C  0.800591  -0.875725  1.76957  -0.0374334 -0.505847   -0.361488  
C  0.521598  -0.298125  0.538103  0.884765  -1.10376    -1.65766   
C  1.28593    0.755446 -0.182818 -0.290587   0.15228     1.62416   
C  2.59644    1.03597  -0.183348 -0.414344   0.251832    0.195741  
C  3.21862    2.20278  -0.760956  0.155331   0.268813   -0.787269  
C  2.44607    3.20495  -1.35918   0.742083   0.166569    0.00358667
C  3.03185    4.31282  -1.91798  -0.0477327  0.418317   -0.19998   
C  4.41026    4.44334  -2.00845  -0.165509  -1.10317     0.817013  
N  4.94842    5.55468  -2.67773  -0.655298   1.17845     0.439067  
O  4.56096    6.66081  -2.36443  -0.359699   0.169569    0.358105  
O  5.72004    5.35939  -3.55986   1.4864    -0.629369   -1.29002   
C  5.21384    3.45679  -1.43642  -0.0645799  0.332107    0.381065  
C  4.61204    2.37742  -0.803273  0.742047   0.0344485   0.177681  
C -0.382187  -0.996093 -0.288158 -1.17685    0.935786    0.0929829 
C -1.1074    -2.10222   0.13083   0.369767   1.95366    -0.0590342 
H -3.2159    -3.63323   2.6895   -0.366457   0.505043   -0.545066  
H -3.23792   -4.79517   1.42849  -0.0679479 -0.060765   -0.483482  
H -3.37154   -3.05411   0.923693  0.668514  -0.864835    1.01976   
H -0.768375  -5.37991   0.279196 -0.26272    0.747433    0.923012  
H  0.0607497 -4.99168   1.86613   1.43301   -0.499162   -0.236842  
H -1.40859   -5.82371   1.92399  -0.248161  -0.228289   -0.260639  
H  0.433474  -2.49398   3.08115   0.093309  -0.349705    0.974044  
H  1.61448   -0.554672  2.36161   0.476291   0.737001    0.54603   
H  0.601124   1.48177  -0.559212 -0.264521   0.261623   -0.706278  
H  3.30882    0.430149  0.299066  0.491183  -1.04578     0.504023  
H  1.39319    3.12915  -1.38752  -0.758589  -0.0280913   0.0862917 
H  2.44545    5.12993  -2.3017   -0.247934  -0.00068956 -0.146684  
H  6.2899     3.62098  -1.32828  -0.42146   -0.220321   -0.383745  
H  5.34813    1.71818  -0.329348 -0.789167  -0.147683   -0.0472375 
H -0.712302  -0.549652 -1.22797   0.4816    -0.0611482   0.0809596 
H -2.00291   -2.34295  -0.410529  0.302848  -0.652344   -0.357829  
36
Energy=-232.898108359 Properties=species:S:1:pos:R:3:forces:R:3
C  1.64564   3.02325    -4.85948    -0.997878    0.260208   0.816255  
N  2.46746   1.98519    -4.2756     -0.48651    -0.0580515 -2.7699    
C  3.84718   2.1847     -4.61674     0.600793   -0.64735    0.129282  
C  2.09796   1.4726     -3.05572     0.218207   -0.202491   0.0425755 
C  1.98192   0.0942475  -2.851       0.666009    0.821051   1.16097   
C  1.66996  -0.399787   -1.59542     0.389821    0.418821  -0.678604  
C  1.40885   0.452486   -0.530789   -0.0735483   0.652806   0.192207  
C  0.940952  0.00480574  0.769783    0.615824   -0.0264115 -0.529613  
C  0.445281 -1.20074     1.08138    -0.158778    0.102982   0.613279  
C  0.17325  -1.67535     2.4164     -0.0657465  -0.195164   0.288651  
C  0.646214 -0.995712    3.54486    -0.450244   -0.485301   0.263792  
C  0.386145 -1.45694     4.81073     0.193436    0.178684   0.210983  
C -0.263535 -2.66325     5.02976     0.162849   -0.118554  -1.12178   
N -0.383701 -3.1218      6.35213    -0.951854   -1.1448    -0.533256  
O -0.671566 -4.28326     6.55196     0.045022   -0.535619  -0.306634  
O -0.268407 -2.31956     7.22092     0.464672    1.52436    1.69705   
C -0.736812 -3.3769      3.92842    -0.47572     0.245364  -0.0402959 
C -0.538251 -2.86337     2.65369    -0.558782   -0.730377   0.143655  
C  1.59964   1.82814    -0.771342   -1.18284     0.427674   0.212703  
C  1.86063   2.35846    -2.02659    -1.14036    -0.668659   1.42636   
H  0.641198  2.89137    -4.40294     0.464895    0.565906  -0.0714374 
H  1.46226   2.81579    -5.90656     0.430481    0.077112  -0.402365  
H  2.02561   4.09363    -4.74306    -0.354751   -1.1785     0.0199558 
H  4.15959   2.07701    -5.70409    -0.808819    0.0761431  1.23785   
H  4.02337   3.16296    -4.23485     0.966234    1.36026   -0.294197  
H  4.46905   1.55187    -3.98926     0.109714   -0.49741   -0.224904  
H  2.28496  -0.56333    -3.61254     0.0928703  -0.606676  -0.843585  
H  1.76785  -1.44293    -1.46025    -0.423865   -0.884      0.234825  
H  1.0715    0.726616    1.54446     0.0842132   0.366467   0.398268  
H  0.159711 -1.90472     0.353311   -0.00404299 -0.590797  -1.03501   
H  1.21035  -0.108892    3.44283     0.352717    0.695078  -0.132163  
H  0.668519 -0.897251    5.68583     0.265124    0.119091   0.0503074 
H -1.4083   -4.22802     4.07427     0.601096    0.150966  -0.00136538
H -1.0239   -3.47556     1.88532     0.472859    0.640343  -0.147574  
H  1.32442   2.55516    -0.00502745  0.239655   -0.356143   0.0982765 
H  1.6393    3.39754    -2.18242     0.69724     0.242992  -0.10456   
36
Energy=-229.941263113 Properties=species:S:1:pos:R:3:forces:R:3
C  2.64868     1.72224  -5.10761   0.57292    0.414499  -0.948466  
N  3.59667     1.34218  -4.07996  -0.550776  -0.986333  -0.823382  
C  4.67838     2.26619  -3.86623   0.533681   0.43978   -0.236659  
C  3.06458     0.709398 -2.98275  -0.247514  -0.425264   0.638673  
C  3.56007    -0.521544 -2.54175  -0.745672   1.26416    0.945956  
C  3.0491     -1.10817  -1.39603  -0.383975   0.116308   0.872841  
C  2.00208    -0.525583 -0.69437  -2.16333    4.99427    1.91279   
C  1.03832    -0.524039  0.600531  2.41225   -3.71811   -0.32928   
C  0.387677    0.116698  1.58146   1.13087    0.143714  -1.98384   
C -0.396589   -0.436582  2.66484  -0.699526  -1.93628    0.499268  
C  0.238005   -0.759405  3.86988  -0.713546   0.13738   -0.38268   
C -0.44689    -1.36974   4.89027  -0.199724  -0.338161   0.439665  
C -1.76201    -1.78617   4.74104   0.818896   0.564243  -1.43852   
N -2.35121    -2.49174   5.80296  -0.37979   -1.56213   -0.00273534
O -2.11984    -3.67486   5.939     0.499032   0.0158565 -0.292518  
O -3.10885    -1.89158   6.49396  -1.18218    1.21489    1.16655   
C -2.42372    -1.49525   3.54783  -0.208293   0.52454    0.65083   
C -1.74688    -0.807177  2.54957  -0.496526   0.100516  -0.200473  
C  1.58035     0.742735 -1.14181  -0.594148   0.495429  -1.9365    
C  2.03408     1.33314  -2.31252  -1.17469   -1.0987     0.765039  
H  3.31495     2.11994  -5.903    -0.623594  -0.606647  -0.215673  
H  2.06962     2.59205  -4.82272  -0.677552   0.257776   0.212393  
H  1.95001     0.912454 -5.50728   1.28422    0.856673   0.824063  
H  5.12422     2.44038  -2.8355   -1.01395   -0.624302  -1.17163   
H  5.37553     1.83651  -4.54684   1.80866    0.0394788 -0.153077  
H  4.42878     3.21842  -4.32653  -0.166972   0.563343   0.451037  
H  4.42237    -0.91735  -2.99337   0.656193  -0.510464  -0.54751   
H  3.57604    -1.94134  -1.01635   0.0935862 -1.04506    0.30619   
H  1.13531    -1.58527   0.651073 -1.26839   -1.377      1.27713   
H  0.377625    1.16533   1.66805   0.196778   1.45743   -0.341602  
H  1.25886    -0.533982  4.0187    0.803359   0.323631   0.00773652
H  0.00603974 -1.54297   5.85133   0.332631  -0.0857032  0.032091  
H -3.50477    -1.64328   3.47047   0.532871  -0.285849  -0.0890672 
H -2.39814    -0.572865  1.69987   0.820985   0.0858456  0.0137303 
H  0.704006    1.21217  -0.691039  0.500393  -0.0191515  0.0120448 
H  1.42182     2.09752  -2.75276   0.492817   0.609377   0.0655812 
36
Energy=-232.374917722 Properties=species:S:1:pos:R:3:forces:R:3
C  2.13689   -5.72607   0.365808   -0.146131   0.435152   0.953501  
N  2.61853   -4.68889  -0.521847    1.34865   -1.33934    0.00489251
C  2.60835   -5.07521  -1.90547     0.0683602  0.0191808 -0.469138  
C  2.31929   -3.38847  -0.195088    0.0406608  0.529438   0.105845  
C  3.31093   -2.40375  -0.148179   -1.46215    0.194812  -0.339329  
C  2.97387   -1.08786   0.121485   -0.38318   -0.205049  -0.428287  
C  1.66476   -0.724054  0.407608   -1.49001    0.154223  -2.01588   
C  1.01076    0.630034  0.453515    1.8952    -0.267785   0.77524   
C  1.132      1.72474  -0.310044   -0.472007  -0.4229     0.350049  
C  0.500528   3.00252  -0.0480784   0.201628   0.294186   1.18391   
C  0.404253   4.02206  -1.00218    -0.165122  -0.185598   0.581937  
C -0.086459   5.25964  -0.669934   -0.0296493  0.246169  -0.172094  
C -0.411293   5.58984   0.637996    0.544221  -1.05036    0.150064  
N -0.792122   6.91371   0.913157   -0.39059   -0.358212   1.48226   
O -0.787349   7.30449   2.06166     0.286271  -0.175006   0.483443  
O -1.17653    7.57196   0.00176429 -0.508391   1.3145    -1.78815   
C -0.314056   4.60369   1.61997    -0.591135  -0.224184  -0.0508536 
C  0.108715   3.33083   1.26059    -0.605652   0.388411   0.863954  
C  0.69429   -1.73904   0.286439   -0.274979  -0.232527   1.44652   
C  1.00347   -3.07408   0.0694118  -0.125927   1.47602    1.18462   
H  2.56757   -5.46899   1.35734    -0.769906  -0.0378985 -0.211231  
H  2.6197    -6.66676   0.131235   -0.129419  -0.22188   -0.322032  
H  1.00705   -5.88048   0.422931    1.19713    0.204545  -0.0757358 
H  3.4302    -4.7036   -2.59683    -0.849936  -0.221816   1.21399   
H  2.62206   -6.13305  -1.78437     0.607319  -1.02239   -0.866899  
H  1.63594   -4.88371  -2.35119    -0.278954   0.522052  -0.490403  
H  4.28244   -2.64029  -0.47126     0.979208  -0.303019  -0.0636704 
H  3.73049   -0.365979 -0.0282084   0.585065   0.784044   0.345713  
H  0.583771   0.722685  1.4268     -0.906379   0.180062   0.303161  
H  1.66864    1.73134  -1.21514     0.540361  -0.398813  -1.0249    
H  0.704251   3.85571  -2.0009      0.194426  -0.302476  -0.818162  
H -0.247172   6.02239  -1.41234     0.196323   0.0717626 -0.210774  
H -0.735098   4.77723   2.61454     0.517791   0.124193  -0.330998  
H  0.0663352  2.63196   2.10369     0.316936  -0.0451871 -0.720058  
H -0.33679   -1.54084   0.584989    0.214761   0.287885  -0.336994  
H  0.266071  -3.80525   0.342496   -0.154802  -0.212187  -0.693509  
36
Energy=-232.169888763 Properties=species:S:1:pos:R:3:forces:R:3
C  2.63284   -4.77046   2.72214    0.425172   -1.17776    0.0873573 
N  1.89359   -4.62827   1.48422    2.4574     -0.844615  -0.446304  
C  0.946907  -5.67974   1.2433    -0.237294   -0.0370569 -0.345599  
C  1.63822   -3.33816   1.08696   -0.139496    0.173816  -0.503003  
C  1.98435   -2.88874  -0.191102  -1.4759      0.449256   0.626509  
C  1.65892   -1.60289  -0.589321  -0.0856586  -0.539757   0.319181  
C  1.03936   -0.714997  0.280027   0.314821    0.0877814  1.09379   
C  0.878494   0.722511  0.0544639 -0.202844   -0.188888  -0.814445  
C  1.63329    1.55088  -0.680526  -0.175836   -0.767628   0.0946384 
C  1.30775    2.87062  -1.17296   -1.28687     1.17776    0.074243  
C  1.04605    3.89332  -0.253913  -0.00632594 -0.0240918 -0.793034  
C  0.673613   5.14541  -0.673866  -0.330145    0.508627  -0.0426457 
C  0.440089   5.42784  -2.01212    0.24417    -1.6156     0.451762  
N -0.0334123  6.70887  -2.33981   -1.4317      0.327345  -0.388067  
O -1.19039    6.99637  -2.11501   -0.0840838  -0.389901   0.431297  
O  0.726739   7.44154  -2.88483    1.47316     1.19353   -0.863594  
C  0.675923   4.42884  -2.95691    0.617179    0.526969   0.0671268 
C  1.12856    3.18751  -2.52994    0.260543   -0.106077  -0.549286  
C  0.655392  -1.23384   1.53305    0.652969    0.699492   0.684692  
C  1.01088   -2.49775   1.98157    0.223881    1.81658   -0.395034  
H  2.76886   -5.8714    2.78657    0.679498    0.559833   0.12171   
H  2.01942   -4.55352   3.58799   -0.171074    0.473454   0.525751  
H  3.62704   -4.2159    2.80981   -1.4431     -0.692474  -0.541565  
H  1.33327   -6.68424   0.878297  -0.0702987   1.30693    0.463375  
H  0.462509  -5.7463    2.18924   -0.8342     -1.12887    0.946612  
H  0.162377  -5.32298   0.581355   0.188596   -0.040488  -0.498287  
H  2.34921   -3.57876  -0.894614   0.55437    -0.650927  -0.587522  
H  1.78629   -1.37892  -1.61382    0.466504    0.616614  -0.726394  
H -0.0479417  1.07751   0.446724  -0.597984    0.428498   0.108621  
H  2.61509    1.31508  -0.976638   0.985757   -1.02421   -0.521862  
H  1.13538    3.72103   0.784086   0.228758   -0.254995   0.785183  
H  0.555398   5.96202   0.0174732 -0.123346   -0.0304914  0.308384  
H  0.680212   4.67293  -4.02319   -0.371458   -0.18726    0.454927  
H  1.34964    2.52071  -3.37109   -0.0156738  -0.221452   0.786667  
H  0.247419  -0.565769  2.29382   -0.123397    0.0253543 -0.410477  
H  0.992957  -2.67189   3.04096   -0.5661     -0.4493    -0.00470701
36
Energy=-231.496267537 Properties=species:S:1:pos:R:3:forces:R:3
C  6.10393   1.85626     1.97657   -0.340769    0.289972   1.08763  
N  5.89321   0.623532    1.2491     2.87512     1.97571   -0.075683 
C  6.80791  -0.381643    1.71695    0.182639   -0.642768  -0.469886 
C  4.61577   0.300334    0.860405  -0.413043   -0.12495   -0.0173478
C  4.31532  -0.00190378 -0.471363  -0.524262   -0.931236   1.44083  
C  3.03315  -0.386491   -0.826328  -0.152133   -0.0929239  0.346517 
C  2.00804  -0.425281    0.109419  -0.861874    2.04065    1.82319  
C  0.489589 -0.387121    0.0114929  1.12977    -1.29111   -1.4983   
C -0.454565  0.455249   -0.430204   0.731053   -0.0798114  0.265711 
C -1.78634   0.116542   -0.872365  -0.712409   -0.73613   -0.0621778
C -2.36497  -1.09797    -0.486123  -0.423895    0.485876  -0.483837 
C -3.62151  -1.45082    -0.909697  -0.45157    -0.361849  -0.192032 
C -4.33147  -0.676202   -1.81587    1.42577     0.961871   0.280874 
N -5.56733  -1.14196    -2.2941    -1.47672     0.126618   0.944699 
O -6.56327  -0.90012    -1.64493    0.00331853  0.338603   0.315618 
O -5.57633  -1.80517    -3.27987    0.326285   -0.847985  -1.62568  
C -3.78046   0.534785   -2.23554   -0.372461    0.0298381  0.491022 
C -2.5422    0.921937   -1.74065   -0.158344    0.63547   -0.152522 
C  2.37419  -0.173312    1.447     -0.271785    0.986729   0.292157 
C  3.63464   0.26386     1.828     -1.60866    -0.0388745 -0.664439 
H  5.53327   1.72242     2.92058    0.796775    0.478098   0.397526 
H  5.60941   2.70225     1.51528    0.151152    0.169539  -0.541053 
H  7.19758   2.11588     2.17697   -1.51898    -0.645199  -0.40388  
H  7.20966  -0.365881    2.77991   -0.885487    0.296734  -1.11816  
H  6.2664   -1.27169     1.49684   -0.140666   -1.35598    0.47852  
H  7.63321  -0.405801    1.01039    0.72329     0.134858   0.196645 
H  5.09913  -0.0864799  -1.16611    0.726102    0.134981  -0.705861 
H  2.90772  -0.768599   -1.80319   -0.490663    0.137638  -0.979297 
H  0.2417   -1.41545     0.150295  -0.833029   -0.787872  -0.055223 
H -0.320985  1.49871    -0.454003   0.822053    1.12598   -0.408139 
H -1.84505  -1.7661      0.145059   0.372085   -0.372122   0.605238 
H -4.11111  -2.33929    -0.549586   0.14019    -0.276518   0.0805673
H -4.38952   1.24833    -2.79809    0.397791   -0.461713  -0.0628306
H -2.25869   1.92321    -2.08429    0.473756   -0.492113   0.424756 
H  1.60208  -0.0992039   2.21505    0.00132316 -0.271924  -0.302033 
H  3.72217   0.761621    2.77538    0.358284   -0.538071   0.346863 
36
Energy=-232.290168036 Properties=species:S:1:pos:R:3:forces:R:3
C -4.36664  -0.488684   1.0772    -1.05213    -0.61517    0.805852  
N -3.25757  -0.516569   2.0083    -0.333476    1.60866    0.0910881 
C -3.43498  -1.34054    3.17301   -0.264668   -0.112104   0.417824  
C -1.99968  -0.432035   1.46244    0.641841    0.201318  -0.215625  
C -1.08763   0.54027    1.88436    0.508267   -1.56614   -0.280247  
C  0.195508  0.564427   1.36392   -0.524012   -0.281593   0.183914  
C  0.589093 -0.329316   0.376861  -0.733715   -0.316799  -0.903215  
C  1.81722  -0.236102  -0.415209   0.153338    0.227523   1.16216   
C  2.52881   0.850352  -0.74592   -0.439723   -1.19489    0.516847  
C  3.89359   0.796695  -1.21437    0.951741    0.385185  -1.25256   
C  4.97819   0.405491  -0.420864  -0.371391    0.0606363 -0.629347  
C  6.25645   0.401798  -0.919701   0.434214   -0.0247492  0.00180615
C  6.54654   0.879288  -2.18977   -1.24371    -0.138807   0.148587  
N  7.88695   0.933793  -2.60546    0.514821   -0.916779   0.695735  
O  8.6624    0.105792  -2.17546   -0.00806478 -0.450279   0.300931  
O  8.21359   1.82302   -3.32259    0.30531     1.54752   -1.44601   
C  5.49262   1.29211   -3.00528    0.0521762  -0.475744  -0.207128  
C  4.19352   1.21857   -2.5205     0.298584    0.235757  -0.784028  
C -0.343868 -1.3276     0.0308757 -0.15521     0.242931  -1.12349   
C -1.65162  -1.34903    0.493848   1.58524     0.564557  -1.00175   
H -5.12347  -1.11957    1.59093   -0.307693    0.788974  -0.51112   
H -4.16715  -1.04477    0.169455   0.180162    0.214181  -0.468937  
H -4.78437   0.540018   0.810886   0.75934    -1.18583    0.609878  
H -2.63343  -1.38957    3.97715   -0.801591    0.46928   -1.43861   
H -4.34328  -0.910962   3.52564   -0.680831    0.186058   1.51591   
H -3.72677  -2.34562    2.88046    0.460234   -0.761237  -0.007796  
H -1.33144   1.14804    2.70616   -0.360904    0.723307   0.650913  
H  0.887731  1.20293    1.84261    0.673846    0.819649  -0.089328  
H  2.22197  -1.20177   -0.619755   0.452067   -0.500768  -0.207405  
H  2.13362   1.82466   -0.703718  -0.569602    0.944872   0.308546  
H  4.83181   0.0999841  0.57931   -0.305978   -0.326604   0.763234  
H  7.08542   0.0204289 -0.348613   0.0601332   0.0473929  0.274492  
H  5.66757   1.49621   -4.06561    0.0345913   0.248944   0.542248  
H  3.45589   1.49587   -3.2821    -0.166119   -0.171615   0.799727  
H -0.131287 -2.00291   -0.799969   0.308583    0.101639   0.287134  
H -2.37105  -1.90625   -0.076133  -0.0556684  -0.579286   0.489766  
36
Energy=-230.28875714 Properties=species:S:1:pos:R:3:forces:R:3
C  4.87558   -3.67165   2.08898    -0.196499   0.125499   -1.55351  
N  3.8304    -3.04502   2.86913     2.41688   -2.0112      0.497551 
C  4.39112   -2.57914   4.10806    -0.684968   0.0601961   0.807745 
C  2.86863   -2.32058   2.20761    -0.203732   0.423967   -0.135598 
C  1.50672   -2.54744   2.42887     0.819042   1.51676    -0.331443 
C  0.557804  -1.76087   1.7974     -0.277989   0.802101   -0.388633 
C  0.926766  -0.774896  0.892031    4.1177     3.58284    -2.17701  
C  0.515049   0.368141 -0.176874   -3.5614    -2.26727     2.47627  
C  0.800833   1.3444   -1.04944     0.304938  -1.60007     0.975221 
C -0.172395   1.9532   -1.93161    -1.09866    0.982841    0.457629 
C  0.0423794  2.20248  -3.29205    -0.263099   0.00212244  0.642181 
C -0.88659    2.87601  -4.04448    -0.0114187  0.256285   -0.259711 
C -2.02588    3.42786  -3.47639     0.895277  -0.619186    0.615725 
N -2.88139    4.17908  -4.29865     0.651534   0.663699   -0.480379 
O -2.41642    4.79094  -5.23739     0.488011  -0.156131   -0.263295 
O -4.03048    4.21852  -3.99911    -2.16783   -0.0268328   0.629379 
C -2.26696    3.21309  -2.1192     -0.479606  -0.620568   -0.236514 
C -1.36055    2.46297  -1.38175    -0.982153   0.15071     0.159736 
C  2.30992   -0.543321  0.750806    1.57254   -1.43021    -0.32217  
C  3.28473   -1.34483   1.3273     -0.997414   0.388158   -1.30352  
H  4.4702    -3.73743   1.05648     0.659475   0.200781    0.20768  
H  4.98655   -4.71177   2.36978     0.274107  -0.183305    0.519708 
H  5.89571   -3.15927   2.11068    -1.2441    -0.42662    -0.0563391
H  5.47281   -2.23787   4.17871    -1.25757   -0.364907   -0.625964 
H  3.70129   -1.81047   4.36721    -0.0445668  1.25714     0.768886 
H  4.19859   -3.3522    4.84715     0.561663  -0.351952    0.367809 
H  1.21562   -3.2093    3.19135    -0.312876  -0.775124    0.554262 
H -0.438613  -1.86075   2.13382    -1.06441   -0.269215   -0.155238 
H -0.506779   0.13569   0.0231637  -1.8338     0.703094   -1.35698  
H  1.77457    1.71901  -1.18624     1.26295    0.0980772  -0.308381 
H  0.924948   1.87124  -3.76793     0.726522  -0.441907   -0.294786 
H -0.773161   2.99658  -5.10814     0.257367   0.0641873  -0.132878 
H -3.2376     3.47328  -1.68709     0.54148    0.282722   -0.155329 
H -1.70327    2.30179  -0.35336     0.776128  -0.166154   -0.308543 
H  2.66749    0.153161 -0.00984991 -0.0845099 -0.110872    0.533947 
H  4.26665   -1.32218   0.893398    0.441004   0.260342    0.632501 
36
Energy=-232.635785038 Properties=species:S:1:pos:R:3:forces:R:3
C -5.29154  -3.46444    1.21767   1.12831    -0.0907846   0.789177  
N -5.50949  -2.16274    0.641759 -0.0915827  -1.59092    -1.4831    
C -6.63739  -1.45604    1.06476  -0.242561    1.74172     1.46374   
C -4.43323  -1.39082    0.236305  1.16972     0.372585   -0.422154  
C -3.82511  -0.544539   1.18037   0.397427    0.89547    -0.121     
C -2.62671   0.11046    0.916547 -0.148118   -0.253193    0.163067  
C -1.94753  -0.0904071 -0.28943  -1.19663    -0.0593815  -0.288505  
C -0.685868  0.510571  -0.587607  1.0972     -0.372306   -0.764276  
C  0.173266  1.13257    0.257064 -0.153905   -0.500913   -0.737556  
C  1.49586   1.56727   -0.134327 -0.662764   -0.0690379  -0.14249   
C  1.95647   1.36838   -1.44831  -0.31029    -0.334952   -0.090784  
C  3.2139    1.76679   -1.80863   0.779055    0.820933    0.398913  
C  4.04367   2.42453   -0.871762 -0.534834   -0.569764    0.354943  
N  5.44646   2.64892   -1.1501   -1.34085     0.574185   -1.42688   
O  5.80869   2.65338   -2.32151  -0.251415   -0.300929    0.571302  
O  6.14978   2.89679   -0.215041  0.878938    0.0862696   0.975014  
C  3.52454   2.70747    0.428457  1.80166    -0.403077   -1.97912   
C  2.31516   2.24517    0.784323 -1.02648    -0.131572   -0.0881453 
C -2.65339  -0.851417  -1.2626    0.852067    0.323064    0.0175037 
C -3.8709   -1.44545   -1.08722  -0.130955   -0.479813    2.41157   
H -4.30282  -3.83133    0.916499 -0.448438   -0.295572   -0.566787  
H -6.06829  -4.26654    1.21699   0.377266    1.00879    -0.791864  
H -5.10807  -3.22718    2.25172  -0.0964917  -0.385454    1.3352    
H -7.22827  -1.30892    0.219382 -1.82567    -0.00217848 -1.39499   
H -7.21035  -1.89374    1.89536   0.36263     0.0566077  -0.265782  
H -6.33518  -0.410378   1.30504  -0.223973   -0.418704    0.515756  
H -4.26411  -0.281492   2.15254  -0.0263782  -0.676711   -0.479536  
H -2.17651   0.714978   1.70078  -0.153541   -0.108573   -0.205234  
H -0.284941  0.338464  -1.6123   -0.801008    0.0573528   0.742523  
H -0.121339  1.2561     1.26894   0.00416811  0.278043    0.68525   
H  1.35032   0.832581  -2.20351   0.487257    0.542231    0.641263  
H  3.5402    1.64993   -2.82663   0.310349   -0.159693   -0.0320148 
H  4.14223   3.22896    1.11267   0.486404    0.34039     0.434077  
H  2.01265   2.47833    1.78327  -0.553663   -0.165419    0.292648  
H -2.16538  -1.05498   -2.19196   0.299506    0.235163   -0.519874  
H -4.27734  -2.09403   -1.84092  -0.212413    0.0361516   0.00814702
36
Energy=-231.589401328 Properties=species:S:1:pos:R:3:forces:R:3
C -2.00165   -2.98495    4.50072  -0.668778   -1.45326   -0.851417 
N -3.07149   -2.1824     3.93944  -0.198386   -1.35484   -0.449335 
C -3.99459   -1.56717    4.79409   0.00806603 -0.638422   2.68319  
C -2.79814   -1.42737    2.81083   0.625368    0.939625  -1.7383   
C -2.13875   -0.196243   2.97457  -0.243777    0.616012  -0.401068 
C -1.6518     0.526999   1.8908   -0.370615   -0.44277    0.428335 
C -1.75409    0.0276424  0.588417  0.895913    0.22749    1.44592  
C -0.86241    0.845831  -0.300283 -1.74512    -0.723691  -2.61691  
C -0.0696986  0.346044  -1.28023  -1.31417     0.189425   1.44021  
C  0.306719   1.04598   -2.48952   0.836958    0.808562  -0.147374 
C  1.4057     1.92376   -2.4884   -0.274688   -0.173305   0.73672  
C  1.7251     2.63424   -3.61219  -0.25435     0.0177008 -1.46939  
C  0.977926   2.45517   -4.79901  -0.363152   -0.685247   0.602533 
N  1.18593    3.32305   -5.94006  -1.24159    -1.15362   -0.221937 
O  0.671069   3.0098    -7.00787   0.445605   -0.0278029  0.693575 
O  1.75048    4.35613   -5.72917   0.804765    0.914279   0.0616776
C -0.0722159  1.4871    -4.81205   1.75455     2.18504   -0.891399 
C -0.415285   0.852609  -3.6795    0.21641    -0.729168   1.26034  
C -2.53392   -1.15466    0.452578  1.20763     1.02097   -1.28365  
C -3.10765   -1.85838    1.47316   1.25307     0.704935   2.29718  
H -2.48318   -3.65809    5.22037   0.369336    0.473001   0.433903 
H -0.974315  -2.68062    4.81483  -1.0459      0.779577   0.04175  
H -1.87344   -3.64943    3.66333   0.982843   -0.728205  -0.5248   
H -3.68245   -0.578845   4.89998  -0.310765    2.41191    0.274717 
H -5.07192   -1.63747    4.58386   0.501632   -0.267218  -0.334627 
H -3.76454   -1.97861    5.80417  -0.821137   -0.0608766 -0.295779 
H -2.01454    0.318664   3.93711   0.0105181  -0.816326  -0.205063 
H -1.10738    1.4497     2.0789   -0.133853   -0.191274  -0.0689862
H -1.24336    1.87463   -0.492162  0.432499   -0.608432   0.570328 
H  0.261899  -0.658069  -1.19219   0.13906    -0.854017  -0.0687476
H  1.99843    2.11432   -1.57343  -0.54935    -0.392856  -0.595998 
H  2.59305    3.26915   -3.61419  -0.0407772   0.303307  -0.0982956
H -0.605175   1.33725   -5.71491  -0.345792   -0.0262515 -0.651035 
H -1.22841    0.163827  -3.76994  -0.282484   -0.336674   0.497089 
H -2.62042   -1.59051   -0.519965 -0.0982353   0.0306971 -0.653386 
H -3.58607   -2.80187    1.28651  -0.181304    0.0417282  0.100036 
36
Energy=-232.173760576 Properties=species:S:1:pos:R:3:forces:R:3
C -5.46611    2.42407    2.5666    -0.796667   1.34223     1.34677  
N -4.55951    1.54441    3.28115    1.25713    0.195102   -1.01289  
C -5.08838    0.571782   4.13434    0.471856  -1.48146     0.670573 
C -3.45508    1.11816    2.56205    1.65299   -0.61427    -1.25591  
C -3.6098     0.0329043  1.6814     0.733094  -0.540579   -0.0587098
C -2.61417   -0.33106    0.780836   0.429651   0.018442   -0.310431 
C -1.43084    0.407527   0.679585  -0.328008   1.62842     1.27867  
C -0.396677   0.346061  -0.333968   0.247401  -1.24692    -1.16463  
C  0.0654738 -0.866058  -0.728496  -0.14175    1.10407    -0.398109 
C  1.01005   -1.04776   -1.8084     0.0315237  0.22862     0.313481 
C  1.68027    0.0575977 -2.3627    -0.458896   0.24948     0.229132 
C  2.55767   -0.112713  -3.39753    0.572279  -1.02028    -0.626736 
C  2.83158   -1.4105    -3.88699   -0.537825   0.00483088  0.808441 
N  3.6093    -1.58375   -5.09656    0.256221  -1.53076     0.98702  
O  4.43353   -2.49044   -5.141     -0.526024   0.612278    0.258818 
O  3.30568   -0.888576  -6.02121   -0.0560665  0.922357   -0.788071 
C  2.2184    -2.53106   -3.24787    1.58252    1.49645    -1.97763  
C  1.30656   -2.33736   -2.28144   -0.435324   0.513075    1.00967  
C -1.26027    1.41664    1.66804    0.184575  -0.136825   -0.711601 
C -2.16817    1.75867    2.62965   -2.31385   -0.719185   -0.715718 
H -6.49098    2.19588    2.88354   -0.0158295 -0.408025   -0.729976 
H -5.40797    2.76219    1.50405    0.367413  -1.29124     0.722998 
H -5.26176    3.29324    3.16826   -0.259321   1.61929    -0.224967 
H -5.51496    1.11855    4.91184   -1.52186    0.71044     1.47702  
H -5.79228   -0.160731   3.71277    0.0500773 -0.0197164  -0.0158493
H -4.25406    0.0547595  4.66261   -0.348072  -0.0502638  -0.726575 
H -4.47584   -0.643081   1.6748     0.133474   0.835398    0.183787 
H -2.80638   -1.14876    0.0897733  0.0884625  0.163458    0.0775927
H -0.0082989  1.20526   -0.926668  -0.73159   -0.346011    1.2389   
H -0.326636  -1.72996   -0.253236  -0.103504  -0.66098     0.261096 
H  1.47346    1.09216   -2.02846    0.283274  -0.908694   -0.144933 
H  3.0976     0.732811  -3.78485   -0.0204372  0.0575859  -0.300198 
H  2.45465   -3.50118   -3.60099    0.200263  -0.652983   -0.302056 
H  0.876358  -3.2277    -1.87402   -0.463934  -0.0391405   0.43626  
H -0.383433   2.02646    1.61739    0.596474   0.0459519  -0.0530194
H -1.99954    2.60878    3.26429   -0.0797257 -0.0801474   0.217788 
36
Energy=-231.668895375 Properties=species:S:1:pos:R:3:forces:R:3
C -0.227976    2.81128    4.67648  -0.947648  -0.785372   1.53796  
N -1.33668     3.18379    3.81735   0.953413  -0.730316   0.519648 
C -1.61161     4.54921    3.71388   0.277166   1.67556   -1.90824  
C -1.50117     2.45315    2.65215  -0.0768851 -1.12544   -1.57576  
C -0.695839    2.77228    1.54451  -0.325539   0.095874  -0.826004 
C -0.654313    1.96898    0.409718 -0.191095   0.40779    0.579395 
C -1.37889     0.774368   0.347171  1.73162    0.489722   0.0777369
C -0.838404   -0.0564996 -0.793759 -2.92758   -0.842633  -0.135851 
C -0.883268   -1.41166   -0.794867 -0.444846   1.29594    0.289823 
C -1.04019    -2.20316   -1.99664   0.659457  -0.244923  -0.41976  
C -2.19807    -2.95134   -2.2756    0.049595   0.312302   1.07199  
C -2.27542    -3.7093    -3.41104   0.669059  -0.0662277 -1.2294   
C -1.2067     -3.70876   -4.33661   0.361778   0.182746   0.942698 
N -1.15192    -4.6631    -5.42382  -1.8002     0.471415   0.554166 
O -2.06188    -5.48048   -5.50929   0.594938   0.37284    0.258238 
O -0.264423   -4.54123   -6.21623   1.00255   -0.104167  -0.700323 
C -0.0802708  -2.86669   -4.08724  -1.57973   -2.00053   -1.22634  
C  0.00733509 -2.18593   -2.93319  -0.50628    0.725702   0.611007 
C -2.27327     0.551017   1.43098   0.620675  -1.17088   -1.46944  
C -2.41753     1.35038    2.52924   2.19314    1.53117    0.21289  
H -0.192141    3.55602    5.48081   0.546247   0.14527   -0.476215 
H  0.782535    2.4244     4.40099  -0.751418   0.874115  -0.699176 
H -0.73102     2.00225    5.1781    0.472627  -1.24245    0.760428 
H -2.5454      4.68809    4.15455  -1.64739    0.779935   1.37792  
H -0.858107    5.23876    4.12195  -0.181849  -0.299577  -0.189792 
H -1.83316     4.79571    2.64963   0.55969    0.310935   0.27397  
H -0.0997265   3.69069    1.45398  -0.216267  -0.463431   0.705012 
H  0.022766    2.23798   -0.397967 -0.16453   -0.0708874  0.177618 
H -0.90111     0.40991   -1.80316   0.383016  -0.0077227  0.95582  
H -0.905207   -1.91233    0.140439 -0.284332  -0.450688   0.665397 
H -3.04462    -3.00193   -1.56454   0.724835   0.280244  -0.415881 
H -3.18157    -4.24263   -3.63669   0.0454756 -0.311607  -0.0521632
H  0.700805   -2.84888   -4.80226   0.530866  -0.0866979 -0.523415 
H  0.894417   -1.60053   -2.8142    0.154954   0.332522   0.53922  
H -2.83083    -0.361278   1.44245  -0.373942  -0.458357  -0.276588 
H -3.03772     1.04467    3.35131  -0.111574   0.177829   0.0134118
36
Energy=-232.250682101 Properties=species:S:1:pos:R:3:forces:R:3
C -6.10035   -0.449971   2.55184    0.267164   1.01436    0.699261  
N -5.94101    0.12575    1.24089    0.988546  -2.01045   -1.29432   
C -6.67088    1.24196    0.814091  -2.05308   -0.0556421 -0.637931  
C -4.69424    0.0719539  0.639861   1.55095   -0.713954  -0.627279  
C -3.78709    1.11705    0.889106   0.580056   0.302423  -0.641228  
C -2.45614    1.04608    0.491224   0.163498  -0.115875  -0.0357207 
C -1.9517    -0.100088  -0.131556  -1.49849   -0.777244  -0.398602  
C -0.585813  -0.381626  -0.471971   1.58669    0.174585   0.0728339 
C  0.366233   0.576856  -0.587683  -0.425234  -0.732847   0.487129  
C  1.77709    0.300908  -0.760024  -0.0392414 -0.0682672 -0.188488  
C  2.78459    1.00022   -0.0714192 -0.966706   0.49382   -0.0335744 
C  4.10313    0.730653  -0.31325    0.971388  -1.2437    -0.59041   
C  4.46154   -0.287847  -1.22596   -1.34553   -0.0118868 -0.239406  
N  5.83044   -0.48701   -1.65574   -0.358458   1.0742    -0.807186  
O  6.09758   -0.181869  -2.81287   -0.469985  -0.500123   0.71718   
O  6.63138   -0.825865  -0.834711   0.65922   -0.424388   0.694863  
C  3.42668   -1.05562   -1.84216    2.64685    1.17358    0.451788  
C  2.13938   -0.728066  -1.64585   -0.800286   0.180794   0.746763  
C -2.92419   -1.0798    -0.476336   0.760692  -0.0135667  0.147638  
C -4.25789   -1.02228   -0.186692  -0.165101   1.43065    1.97382   
H -5.13237   -0.771237   2.95519   -0.245897  -0.627797  -0.455983  
H -6.92698   -1.15956    2.79652    0.673854   0.225213  -0.935055  
H -6.27856    0.431686   3.14356   -0.592574   0.494928   1.11563   
H -7.13127    1.57648    1.68677   -0.933932   1.64497    1.58783   
H -6.17699    2.06062    0.270361   0.108647  -0.677125   0.252114  
H -7.54539    0.860122   0.237983   0.348541   0.40724   -0.510608  
H -4.05798    2.07916    1.34516   -0.27292   -0.792402   0.0931202 
H -1.78705    1.86288    0.75257   -0.133785  -0.179538  -0.0443182 
H -0.205262  -1.425     -0.555121  -0.846217   0.714991  -0.00323095
H  0.0789925  1.58773   -0.440775  -0.0723593  0.742857   0.0940678 
H  2.54784    1.82363    0.629117  -0.058624  -0.71162   -0.507276  
H  4.8646     1.23982    0.250101   0.212906   0.153906  -0.145116  
H  3.70589   -1.83744   -2.49976    0.224767  -0.511923  -0.486653  
H  1.42889   -1.33644   -2.16435   -0.603071   0.107461  -0.0377532 
H -2.58497   -1.98621   -0.930912   0.334832  -0.271903  -0.450333  
H -4.89869   -1.86044   -0.388597  -0.197115   0.104275  -0.063572  
36
Energy=-232.056099266 Properties=species:S:1:pos:R:3:forces:R:3
C  3.45657   3.15684   -0.149021  1.72558   -0.517839  -0.727489  
N  3.23192   2.14894    0.870888 -0.57058   -0.0548966 -0.779197  
C  3.54131   2.49295    2.18938  -0.851175  -0.333641   1.91725   
C  2.09243   1.37332    0.734674 -1.78078   -1.01934   -0.431675  
C  0.86528   1.90794    1.16543  -0.533214  -0.607843   0.358682  
C -0.346629  1.2846     0.887041 -0.400025  -0.359636  -0.2597    
C -0.39546   0.1188     0.115973  2.07952   -0.171648  -0.799574  
C -1.54022  -0.524358  -0.509935 -1.77107    0.265069   0.638154  
C -2.60294  -0.826275   0.276161  0.343746   0.417219  -1.25676   
C -3.84948  -1.3409    -0.246087  0.225231  -0.155443  -0.0801578 
C -4.10955  -1.33906   -1.62834   0.530527   0.402022   0.157861  
C -5.29679  -1.81692   -2.10981  -1.06613   -0.945675   0.467302  
C -6.25369  -2.35965   -1.22176   1.06946    0.555616   0.352078  
N -7.58956  -2.66376   -1.68993   0.637278  -1.76435   -0.29549   
O -7.74959  -3.62234   -2.43756   0.359032   0.884211   0.290391  
O -8.47129  -1.99791   -1.23208  -0.703451   0.67016    0.307638  
C -5.93325  -2.44506    0.167533 -1.74795    0.0742389 -2.46853   
C -4.79321  -1.90585    0.628524  1.16904    0.265049  -0.0456967 
C  0.868742 -0.456001  -0.193603 -0.716107   0.0626856 -0.253028  
C  2.08833   0.0679031  0.129027 -0.183522   2.50685    0.423378  
H  4.24923   3.81706    0.223396 -0.645871   0.37921    0.115423  
H  2.71366   3.69205   -0.788031 -0.134211  -0.434101   1.33036   
H  4.02119   2.52469   -0.812956  0.309789   0.0399098 -1.50772   
H  4.57361   2.37043    2.25858   2.17322    0.490163   0.421362  
H  3.22003   3.48193    2.5478   -0.0589079 -0.106911  -0.00200728
H  3.17952   1.69121    2.87407  -0.296911   0.63572   -0.287437  
H  0.76443   2.8006     1.7979    0.569083  -0.266027  -0.594861  
H -1.26871   1.7674     1.20297   0.114589  -0.131173  -0.0984873 
H -1.70773  -0.688859  -1.59862   1.12267    0.165838   1.02921   
H -2.53241  -0.618521   1.31434  -0.0713374 -0.110379   0.71981   
H -3.40025  -0.897687  -2.35422  -0.561349  -0.377247   0.640691  
H -5.46786  -1.85154   -3.17094  -0.252602   0.15      -0.114335  
H -6.64343  -2.88246    0.820196 -0.526445  -0.288976   0.434226  
H -4.64217  -1.98963    1.68396   0.496839   0.213541   0.331371  
H  0.885621 -1.33408   -0.803511 -0.206108  -0.546729  -0.123341  
H  2.99179  -0.378624  -0.242823  0.152138   0.0143618  0.190307  
36
Energy=-232.032118464 Properties=species:S:1:pos:R:3:forces:R:3
C -4.40963  -3.52622   -2.69361   0.318664  -0.311314    1.97426   
N -3.06695  -3.20465   -3.12155  -0.663264  -2.08512    -0.24813   
C -2.89484  -3.12289   -4.50587  -0.966265   1.49734    -1.40805   
C -2.2512   -2.37964   -2.36494   0.686834   1.23811     0.998858  
C -2.40809  -0.987941  -2.49077   0.540401   0.46333     0.0557509 
C -1.77551  -0.0959086 -1.63118  -0.30926   -0.256228    0.0812095 
C -0.993441 -0.554916  -0.566429 -0.500772  -0.559824   -1.62066   
C -0.39452   0.402099   0.316431  1.04623    0.221945    2.28528   
C -0.870267  1.55868    0.840324  0.137444  -1.86342    -1.17901   
C -0.257304  2.30806    1.91608   0.74485    0.534425    0.288662  
C  0.590421  3.39482    1.63574  -0.368199  -0.624244   -0.707127  
C  1.2231    4.05863    2.65002  -0.0797297  0.306959    1.79502   
C  0.99174   3.68426    3.99359  -0.73408   -1.13197    -0.743801  
N  1.77332   4.22223    5.088     1.10553   -0.697326   -0.480471  
O  2.67797   3.51632    5.52013  -0.983579   0.280105   -0.288032  
O  1.56374   5.35004    5.42647  -0.307333   0.8376      0.367279  
C  0.051949  2.64383    4.26639   2.30359    2.03574     0.434977  
C -0.503774  1.95806    3.25455  -0.624714  -0.16935    -1.3952    
C -0.759039 -1.95818   -0.547978  0.396031   1.02452     0.749139  
C -1.28493  -2.87042   -1.41816  -2.21657    0.991032   -0.980558  
H -4.37317  -4.58848   -2.42311  -0.660368  -0.277249   -0.625338  
H -5.37099  -3.23809   -3.18297   1.28431   -0.0580202  -0.429994  
H -4.42427  -3.07363   -1.71681  -0.641492   0.483411    0.782439  
H -1.87388  -3.03538   -4.69404   1.95406   -0.450349   -0.611949  
H -3.35856  -3.91288   -5.11468   0.103973   0.223048    0.557008  
H -3.26214  -2.1187    -4.82078  -0.491494  -0.29249    -0.721554  
H -2.97192  -0.496672  -3.29562  -0.0796176 -0.748359    0.403719  
H -1.97055   0.968193  -1.74432   0.152497  -0.213191    0.00497161
H  0.541549  0.0291648  0.790824 -0.498015   0.256827   -0.33087   
H -1.80004   1.9246     0.483147 -0.728016   0.380374   -0.266526  
H  0.820751  3.70162    0.597648 -0.387161  -0.368413    0.715029  
H  1.83423   4.9153     2.42842   0.302127  -0.00367697  0.0839289 
H -0.138556  2.39231    5.27738  -0.104598  -0.188628    0.699959  
H -1.17566   1.17852    3.54551  -0.305427  -0.419164   -0.408307  
H -0.188426 -2.36166    0.261278  0.539835   0.0146284   0.366264  
H -1.14168  -3.92329   -1.26051   0.0335819 -0.0710653  -0.198182  
36
Energy=-232.369087329 Properties=species:S:1:pos:R:3:forces:R:3
C -6.52568    0.0717597  1.56887    1.46439   -0.160698     1.08131  
N -6.07614   -0.223342   0.231265  -1.40695   -1.92279     -0.164266 
C -6.85547    0.20921   -0.848501  -2.27772    1.26342      0.540748 
C -4.73018   -0.331241  -0.0774653  1.58177   -0.263757     0.229503 
C -4.01816    0.843025  -0.379773   0.621047   0.0723806   -0.521592 
C -2.63289    0.851341  -0.50521   -0.264684   0.0424575    0.279881 
C -1.88345   -0.308185  -0.281916  -1.29606    0.062884    -0.606973 
C -0.456017  -0.290312  -0.368205   1.48479   -1.14699      0.449441 
C  0.421166   0.721956  -0.157656  -0.674636  -0.598958     0.158004 
C  1.85159    0.54303   -0.0221013 -0.246725  -0.068196    -0.325906 
C  2.63287    1.27948    0.886478  -0.845599   0.48547     -0.0942109
C  3.98843    1.10621    0.932626   0.88179   -0.898135    -0.418005 
C  4.60858    0.149426   0.0966744 -0.774045   0.32106     -0.478803 
N  6.04767    0.0923153 -0.0505933 -0.672507   0.928418     1.58176  
O  6.69974    1.02462    0.4066    -0.458767  -0.364917    -0.377559 
O  6.51405   -0.896962  -0.534585   0.513235  -0.88941     -0.761318 
C  3.78992   -0.65988   -0.748869   2.22512    1.11208      1.09287  
C  2.47046   -0.42499   -0.83122   -0.795538   0.00153108   0.502996 
C -2.64517   -1.49642   -0.102109   1.10696    0.18666     -0.0140139
C -4.00809   -1.57586   -0.056331  -0.775713   2.27589      0.812659 
H -6.26321   -0.797029   2.18467   -0.778855  -0.22215      0.170604 
H -7.52133    0.502878   1.83254    0.680673  -0.829086    -1.08902  
H -5.79262    0.783585   1.90818    0.275825   1.08635      0.731973 
H -6.29539    0.929748  -1.35107    0.876592   1.07758     -1.82602  
H -7.28958   -0.528873  -1.53883    0.250463  -0.0927815    0.381294 
H -7.65567    0.835003  -0.38966   -0.257677  -0.607274    -0.574624 
H -4.48477    1.81221   -0.603321  -0.189602  -0.617444     0.50484  
H -2.12958    1.79725   -0.692497  -0.106117  -0.243796    -0.0422706
H  0.0122486 -1.29587   -0.467899  -0.465419   0.598912     0.0673669
H  0.0315212  1.69242    0.0221343 -0.162457   0.742033     0.258836 
H  2.1912     2.05792    1.53747    0.0847156 -0.70695     -0.506171 
H  4.57103    1.64185    1.66073    0.243826   0.164984    -0.125169 
H  4.26063   -1.39573   -1.34771    0.41559   -0.457853    -0.427479 
H  1.93494   -1.05795   -1.50675   -0.55934    0.0883518   -0.188477 
H -2.11867   -2.40526    0.0981257  0.470653  -0.420117    -0.172282 
H -4.49457   -2.50015    0.194511  -0.169036   0.000825424 -0.129919 
36
Energy=-231.695507665 Properties=species:S:1:pos:R:3:forces:R:3
C -3.96203   4.43846    1.56433  -1.37134    1.24209    0.964893   
N -4.21565   3.19749    2.26786   2.67092   -0.553881  -0.185645   
C -5.50567   2.85119    2.67901  -0.748547  -1.15727    0.251597   
C -3.45286   2.12485    1.8364    1.18859   -1.65868   -0.831526   
C -3.9037    1.38826    0.726692 -0.0282979 -0.848925   0.000547019
C -3.10854   0.428794   0.1087   -0.34025    0.449352   0.484384   
C -1.79857   0.194531   0.538936 -1.16734    0.709909  -0.989437   
C -1.10852  -0.644336  -0.491818  1.86875   -1.00547    2.44895    
C  0.131438 -0.425872  -0.995047 -1.17244   -0.434509   0.956484   
C  0.987514 -1.49472   -1.46036  -0.312651  -0.0532211 -0.570137   
C  0.921818 -2.78298   -0.899704 -0.524656   0.600456   0.460779   
C  1.74711  -3.77625   -1.34914   0.812873  -0.319413  -1.29062    
C  2.64173  -3.52518   -2.41473  -0.661363   0.824842   0.586926   
N  3.66658  -4.49162   -2.74899  -1.37664   -0.754952  -1.07581    
O  3.3241   -5.60159   -3.14154   0.0522307  0.728657   0.641316   
O  4.79593  -4.10093   -2.70049   0.978136   0.338097   0.170191   
C  2.62595  -2.24052   -3.03885   1.1099    -2.64491    0.806207   
C  1.85973  -1.25888   -2.53663  -0.869798   0.420251   0.493613   
C -1.4248    0.866913   1.73587   1.06653   -1.02519   -1.35797    
C -2.19637   1.75371    2.43174  -1.89406    0.894774  -1.69872    
H -4.75389   4.64129    0.833093  0.404312  -0.295524  -0.779287   
H -2.96224   4.80786    1.23166  -0.769936  -1.37492    0.254065   
H -4.26632   5.08468    2.36995   0.151548   1.45056    0.413051   
H -5.71118   3.50426    3.46431  -1.12507    1.56259    1.25542    
H -6.30497   2.85284    1.92343   0.0565813 -0.0216159 -0.0357829  
H -5.47158   1.87259    3.21158   0.0304889  0.280667  -0.806678   
H -4.91642   1.45589    0.306165  0.494203   0.585802   0.423176   
H -3.48979  -0.0769256 -0.775637  0.102803   0.079871   0.203176   
H -1.41283  -1.71514   -0.458309 -0.253706   0.927436  -0.345632   
H  0.509137  0.565655  -0.982113  0.391818   0.628379  -0.150341   
H  0.256681 -3.01371   -0.045788  0.434201   0.361069  -0.685883   
H  1.65855  -4.76855   -0.944227  0.264919  -0.128015   0.128425   
H  3.27706  -2.07226   -3.85701   0.483478   0.0823017 -0.559397   
H  1.9263   -0.321083  -3.04641  -0.321498   0.531277   0.13932    
H -0.42434   0.740869   2.09151   0.530039  -0.380895   0.148745   
H -1.78991   2.29759    3.26413  -0.154738  -0.0409927  0.131603   
36
Energy=-231.846171513 Properties=species:S:1:pos:R:3:forces:R:3
C -3.39018    5.05923  -0.439051  0.987659     0.613794   0.216976  
N -3.01269    4.32446  -1.61957  -2.73767     -1.09464    0.314726  
C -2.59139    4.98478  -2.77792   1.16503      2.05241    0.536679  
C -2.51775    3.04007  -1.46484   0.333635    -1.64389    0.365209  
C -1.13443    2.87607  -1.27302   0.339644    -0.386919  -0.425029  
C -0.58197    1.65111  -0.913821 -0.480538     0.456907  -0.082236  
C -1.39424    0.53759  -0.676489  0.494992     1.93103   -0.148487  
C -0.586773  -0.574063 -0.151387 -1.74588     -2.8714     0.18399   
C -0.458684  -1.04865   1.11227  -0.616735     1.18149   -1.81663   
C -0.0963922 -2.40323   1.47187   0.891603    -0.418872   0.00676847
C  1.11011   -2.67347   2.14238  -0.155739     0.816618  -0.167453  
C  1.4792    -3.9625    2.41045  -0.542927    -1.40795    0.0374628 
C  0.625305  -5.03177   2.05494  -0.285922     0.883675  -0.709502  
N  1.06436   -6.41015   2.11396   1.31619      1.03637    0.705226  
O  2.26609   -6.62077   1.99186  -0.768239     0.281684  -0.0983132 
O  0.244619  -7.24512   2.36149  -0.844363    -0.798579  -0.113826  
C -0.640863  -4.73471   1.46444   2.29198     -1.56194    1.01824   
C -0.952799  -3.46836   1.14508  -0.0606036    1.40139    0.121279  
C -2.76881    0.710476 -1.00066   1.04166     -1.46844    0.823881  
C -3.34993    1.86629  -1.43924   1.62693      1.98132    0.784489  
H -3.05176    4.54395   0.468054 -0.706721    -0.356851  -0.1749    
H -4.39906    5.5229   -0.321261  0.428798    -0.939202  -0.452122  
H -2.68889    5.87533  -0.476417  0.250795     1.2857     0.281741  
H -2.12929    4.28299  -3.39387   0.240397    -1.2491    -1.45192   
H -3.33198    5.58682  -3.32457   0.0538359   -0.238206   0.379365  
H -1.72302    5.61359  -2.47295  -0.241729     0.777294  -0.417314  
H -0.385444   3.65994  -1.45078  -0.819205     0.0407552  0.238235  
H  0.488788   1.59268  -0.731559 -0.233241    -0.0305831 -0.0662775 
H -0.389248  -1.32445  -0.9503    0.216947     0.469137   0.424892  
H -0.708494  -0.403448  1.91679  -0.13257      0.500481   0.681393  
H  1.81988   -1.86834   2.41222  -0.744557    -0.435401  -0.219884  
H  2.38178   -4.15608   2.96212   0.220834    -0.206763  -0.159947  
H -1.28702   -5.54073   1.23107  -0.394447    -0.612129  -0.165978  
H -1.90798   -3.33575   0.682674 -0.23161      0.576783  -0.244974  
H -3.43573   -0.10378  -0.812241 -0.158381    -0.650788  -0.0391563 
H -4.41591    1.93425  -1.55312   0.000150249  0.08482   -0.166609  
36
Energy=-233.134813187 Properties=species:S:1:pos:R:3:forces:R:3
C -2.82193    1.09376    4.12753   -1.02567   -0.441807    0.297696 
N -1.72291    1.79907    3.55887   -0.467593   1.03674     1.36021  
C -1.30997    3.00285    4.2342    -0.0265459  0.779387   -0.187163 
C -0.965273   1.34767    2.49245    0.392817  -0.705598    0.73896  
C -0.117314   0.22634    2.65666   -0.285016   0.286043   -0.571207 
C  0.576396  -0.273471   1.58601    0.157392   0.801      -0.724403 
C  0.559584   0.369577   0.328455  -0.13216   -0.128708    0.575802 
C  1.31089   -0.0771516 -0.832115  -0.431113  -0.259916    0.580176 
C  2.31296   -0.963805  -0.893102   0.975902  -0.566394    0.288615 
C  3.09483   -1.31156   -2.06772    0.0465162 -0.0829805  -0.342198 
C  2.99127   -0.592214  -3.29067    0.494813  -1.28143     0.572699 
C  3.80041   -0.931677  -4.35332    0.430459   0.00186313  0.349439 
C  4.81254   -1.90816   -4.23547   -0.998854  -0.0741242   0.311927 
N  5.6422    -2.20474   -5.36739    0.456149  -0.212646    0.897618 
O  5.33504   -1.69739   -6.41414   -0.16601    0.285965   -0.846785 
O  6.62227   -2.91612   -5.20402   -0.438794   0.127972    0.115712 
C  4.85547   -2.66454   -3.06301    0.419264  -0.413503    0.068571 
C  4.01869   -2.38398   -1.99752    0.153576   0.264305    0.0182494
C -0.264146   1.49307    0.23688    0.0208548  0.416636   -0.240915 
C -1.00225    2.02171    1.28554    0.69347   -1.64779    -0.450077 
H -3.69645    1.22037    3.4626    -0.24387    0.366966    0.398629 
H -3.09855    1.35523    5.19729    0.566915   0.0463538  -1.37864  
H -2.68818    0.0281266  4.10263    0.502402  -0.768218    0.179468 
H -0.938286   3.70814    3.48516   -0.364266   0.290442   -0.0105284
H -2.08312    3.48745    4.88955    0.47005   -0.615138   -0.924596 
H -0.439083   2.82015    4.84731    0.399471  -0.272221    0.649042 
H  0.0326768 -0.274348   3.5947    -0.420816   0.0866306   0.310476 
H  1.19986   -1.11752    1.70471    0.464723  -0.734934    0.150983 
H  0.921064   0.305906  -1.74639   -0.040658   0.438056   -0.541465 
H  2.74018   -1.47184   -0.0169328 -0.558477   0.419654   -0.0731727
H  2.2354     0.155601  -3.37499   -0.0900402  0.330006   -0.170147 
H  3.7147    -0.394211  -5.27216    0.01351    0.178805   -0.411728 
H  5.55188   -3.50974   -2.9776    -0.231231   0.519809   -0.165662 
H  4.15932   -3.00887   -1.09962   -0.424821   0.571708   -0.458172 
H -0.329683   2.02877   -0.69053    0.0617631  0.0126688  -0.464528 
H -1.73019    2.7522     1.07633   -0.374111   0.944394    0.0971161
36
Energy=-232.941546388 Properties=species:S:1:pos:R:3:forces:R:3
C  3.95561   -4.75073   2.02563   1.18411    -0.193485  -0.703059 
N  3.3047    -3.60289   2.5663   -0.638012   -0.47277    0.849305 
C  3.33648   -3.36428   3.98714  -0.175051   -0.0668535  0.259489 
C  2.68064   -2.65651   1.77261   0.723468    0.443952  -0.439251 
C  3.4586    -1.78545   0.972987 -0.696107   -0.373255   0.0747234
C  2.84642   -0.898621  0.126763 -1.23178     0.428746   0.347709 
C  1.44242   -0.744979  0.105994  0.794781   -0.310632   1.05113  
C  0.714738   0.25664  -0.65914   0.615858    0.0907173 -0.508609 
C  0.912678   1.57593  -0.778712  0.384329    0.689542   0.412098 
C  0.119698   2.50863  -1.56181  -0.366485    0.179756  -0.323654 
C -1.09087    2.1226   -2.20156   1.07112     1.07445    0.0446569
C -1.83379    3.06301  -2.8819    0.00373087  0.37541    0.480663 
C -1.48704    4.43106  -2.87646   0.658802   -0.908507  -0.228839 
N -2.31291    5.36723  -3.5829    0.725908    0.516388   0.523646 
O -3.39477    4.98081  -3.94025  -0.737907   -0.222282  -0.36964  
O -1.89377    6.50302  -3.74906   0.0177881  -0.453741   0.0876841
C -0.259233   4.79027  -2.31782   0.185902    0.559693  -0.0849435
C  0.536245   3.85854  -1.67496  -0.213292   -0.0764505  0.221337 
C  0.729533  -1.60421   0.944246 -0.404103    0.0973583  0.0784143
C  1.30359   -2.53276   1.79993   0.574623    0.777528  -1.64499  
H  4.99568   -4.44642   1.8052    0.0390431  -0.258012  -0.706991 
H  3.5019    -5.2821    1.13061   0.186151    1.11502    0.948748 
H  4.10873   -5.50306   2.77706  -0.441098   -0.412884   0.583761 
H  3.19355   -2.29546   4.17108  -0.456343   -0.173093  -0.044106 
H  2.63145   -3.97473   4.61352   0.271246    0.421013  -0.597395 
H  4.33433   -3.54266   4.3616    0.48326    -0.392868   0.153906 
H  4.53211   -1.7635    0.987507  0.166735   -0.464387   0.149604 
H  3.42599   -0.256741 -0.479292  0.519901    0.531665  -0.547291 
H  0.0150843 -0.208973 -1.31358  -0.806961   -0.147371  -0.240433 
H  1.65937    2.14146  -0.203467 -0.0731826  -0.740184  -0.030135 
H -1.36018    1.09058  -2.19363  -0.287341   -0.245222  -0.018685 
H -2.73824    2.768    -3.36712  -0.38206    -0.0551657 -0.236505 
H  0.100035   5.8254   -2.39589  -0.371283   -0.465011   0.0410973
H  1.46594    4.24854  -1.22768  -0.517225   -0.630652  -0.227132 
H -0.341463  -1.54668   0.976088 -0.407313    0.186446  -0.183706 
H  0.687044  -3.25633   2.25117  -0.401218   -0.424865   0.827391 
36
Energy=-232.247919322 Properties=species:S:1:pos:R:3:forces:R:3
C  6.35481  -0.221277 -2.54702    0.804152   0.497702   -0.39758  
N  5.30307  -1.17382  -2.4234     0.737608  -1.22577    -0.27823  
C  5.50553  -2.49392  -2.9671     0.412918  -0.0303976  -0.615606 
C  4.15775  -0.979725 -1.67133    0.447821  -0.00136761  1.13091  
C  4.24382  -0.926521 -0.259546  -0.575876   0.0635254  -0.675819 
C  3.12718  -0.657582  0.487512  -1.69201   -0.122422   -0.291329 
C  1.85101  -0.539005 -0.106269   0.507301   0.978401   -1.94406  
C  0.525096 -0.210014  0.440763  -0.383497   0.30539     1.28004  
C -0.287721  0.853877  0.402502   1.08219    1.14279    -0.78378  
C -1.46988   1.26526   1.16636   -0.934608  -1.53327     1.28201  
C -2.74063   0.709742  0.849534   0.847901   1.0882      0.849168 
C -3.80535   0.910667  1.70109    0.178782   0.0242939   0.52297  
C -3.6522    1.56513   2.94208    0.424368   0.31103    -1.09318  
N -4.79129   1.72468   3.79915    0.773085   0.105303    0.622104 
O -5.83165   1.25811   3.41524   -0.754705  -0.199108   -0.190717 
O -4.63882   2.2855    4.87411    0.0985844 -0.119263   -0.51487  
C -2.42632   2.17686   3.2097    -0.0959722  0.397137    0.407306 
C -1.35297   2.03963   2.34757    0.228063  -0.273529   -0.261066 
C  1.82229  -0.639068 -1.4985     0.0984306 -0.285254   -0.440527 
C  2.92843  -0.88697  -2.29783   -0.0732459  0.6651      1.5818   
H  6.16823   0.376025 -3.45881    0.464871  -0.269206   -0.282358 
H  7.4146   -0.628801 -2.55234   -1.31303    0.128618   -0.0864346
H  6.32726   0.537018 -1.78654   -0.130348   0.11623     0.866415 
H  6.34357  -2.41402  -3.66565    0.207268  -0.276086    0.323045 
H  5.66439  -3.34295  -2.2488     0.021281   0.87652    -0.20769  
H  4.68074  -2.76756  -3.60941   -0.635379  -0.209948   -0.0390995
H  5.15189  -1.09496   0.288312   0.377205   0.112107   -0.29739  
H  3.19269  -0.605543  1.54023    0.107182   0.125496    0.949211 
H  0.216733 -1.05933   1.00484   -0.607983  -0.418644    0.916514 
H -0.099323  1.7516   -0.203217   0.916637  -0.399285   -0.174782 
H -2.8528    0.202853 -0.0822115 -0.106688  -0.314855   -0.23248  
H -4.75955   0.498289  1.45626   -0.425909  -0.145902   -0.0422022
H -2.30293   2.79306   4.11066   -0.177237  -0.438829   -0.369493 
H -0.414975  2.52293   2.66859   -0.455697  -0.461938   -0.570628 
H  0.886985 -0.553647 -2.01742   -0.411922   0.150984    0.0158137
H  2.84063  -0.761881 -3.33895    0.0384491 -0.363753   -0.957989 
36
Energy=-232.279664792 Properties=species:S:1:pos:R:3:forces:R:3
C  4.33733    0.0882286 -5.05022   1.18275    0.263331  -0.0105333
N  3.01059    0.285603  -4.57096  -0.7009     0.685953  -1.72474  
C  1.97757    0.580024  -5.53222  -0.316869   0.0618758 -0.234971 
C  2.61277    0.12694   -3.25507   0.252132  -1.01899    0.0434061
C  2.57695   -1.16681   -2.68209   0.103317   0.831979   0.192559 
C  2.25905   -1.32385   -1.35861  -0.614417   0.980106   0.928188 
C  1.85164   -0.231423  -0.561186 -1.03429    0.665948  -1.52047  
C  1.30671   -0.215024   0.799201  0.162838  -1.23639    0.429582 
C  0.0885697 -0.0693428  1.33671  -1.65196    1.99342   -0.420148 
C -0.3213     0.162889   2.73748   1.48592   -1.65776    0.580997 
C -1.60662    0.53296    3.22202   1.70616   -0.292514  -0.310655 
C -1.88352    0.433844   4.56838   0.328534  -0.64355    0.212354 
C -0.962225  -0.128029   5.47796  -0.194937   0.594486  -1.06807  
N -1.3153    -0.250469   6.86301  -0.799443  -0.0208489 -0.254409 
O -0.466365   0.0494217  7.66101   0.640631  -0.0130874  0.54831  
O -2.45044   -0.595057   7.15628   0.47129    0.141051  -0.41729  
C  0.322519  -0.413022   5.01231   0.483735   0.027145   0.545214 
C  0.648395  -0.271958   3.67512  -0.265999  -0.0404964  0.607751 
C  1.86931    1.0144    -1.19109  -0.403614   0.317304  -0.214791 
C  2.20584    1.22535   -2.52007   0.642959  -1.28264    1.20632  
H  5.02465    0.713434  -4.45051  -0.0135145  0.344159  -0.473415 
H  4.51517    0.258161  -6.15872  -0.623121   0.0916645  1.44189  
H  4.70357   -0.89827   -4.83392   0.0543698 -1.05614   -0.0582498
H  1.1832    -0.165572  -5.43363  -0.414445   0.275667   0.242325 
H  1.55207    1.61972   -5.52491   0.330054  -0.725435   0.313146 
H  2.359      0.39679   -6.52653   0.289156   0.201717  -0.313695 
H  2.78101   -2.06689   -3.23101   0.282093   0.114167  -0.382989 
H  2.24397   -2.28757   -0.927053 -0.0197297 -0.877695   0.346017 
H  2.0999    -0.541958   1.43052   0.523315   0.0377539  0.967325 
H -0.810707   0.1945     0.76227   0.647326  -0.250504  -0.724141 
H -2.30793    0.944633   2.53183  -0.399279   0.0767219 -0.19419  
H -2.84712    0.719504   4.92943  -0.38762    0.103128   0.182875 
H  1.10212   -0.742297   5.71263  -0.5367     0.0515006 -0.224116 
H  1.67512   -0.564513   3.39812  -0.86366    0.310717  -0.0461703
H  1.5766     1.88979   -0.643944 -0.130252   0.165227   0.403951 
H  2.3682     2.2105    -2.85235  -0.215834   0.781047  -0.599163 
36
Energy=-232.529335306 Properties=species:S:1:pos:R:3:forces:R:3
C  6.16687  -3.07969     0.378502     1.07741   -0.712055  -0.882724 
N  5.78792  -1.70926     0.274961     0.443129   0.354687  -0.264554 
C  6.80218  -0.687218    0.205496     0.520284  -0.165297   0.505471 
C  4.47511  -1.31993     0.0750113   -0.195046  -0.273478  -1.08531  
C  3.84332  -1.58584    -1.16334     -0.306413   0.169547   0.811554 
C  2.52126  -1.27327    -1.34158     -1.0197     0.838595   0.756065 
C  1.78482  -0.582803   -0.353572     0.94694    1.40263    1.41753  
C  0.433631 -0.00136756 -0.353573     0.0384418 -0.8838    -1.57345  
C -0.14904   1.14442     0.0228152    0.607172   0.98331    0.869199 
C -1.54888   1.53127    -0.0600712   -0.691345  -0.594885  -0.155466 
C -2.44362   0.816396   -0.903986     0.134913   1.25415    0.878813 
C -3.78517   1.13162    -0.899942    -0.137493   0.167824   0.539623 
C -4.32466   2.07641    -0.000974803  1.17642   -0.21786   -0.894063 
N -5.73713   2.32661    -0.0198986   -0.0879859  0.620771  -0.63928  
O -6.3247    2.23842     1.02625     -0.257892  -0.0704058  0.611527 
O -6.25087   2.66345    -1.07627      0.437319  -0.425939   0.353449 
C -3.43381   2.8302      0.765055    -0.492012   0.275555   0.321325 
C -2.07426   2.57471     0.742281     0.257156  -0.335767  -0.0641912
C  2.47162  -0.313013    0.831616     0.657026   0.389231   0.372467 
C  3.80128  -0.630502    1.06646     -1.31892   -0.808349  -0.978117 
H  7.2635   -3.10166     0.237523    -0.380338  -0.263444  -0.503882 
H  5.66582  -3.83385    -0.306655     0.445284   1.14679    0.40294  
H  6.07264  -3.46888     1.37537     -0.619225  -0.145753   0.863817 
H  7.48935  -0.87532     1.0356       0.504257  -0.0539247 -0.258175 
H  7.36414  -0.581307   -0.761488    -0.469421  -0.416062   0.562632 
H  6.39248   0.283347    0.446064    -0.471863   0.231028  -0.202026 
H  4.34503  -2.02373    -2.00574      0.378883  -0.246945   0.168746 
H  2.04564  -1.48242    -2.26097     -0.390901  -0.20026   -0.866689 
H -0.141246 -0.696186   -0.92045     -1.13788   -0.352334  -0.370404 
H  0.372311  1.95707     0.548242     0.448355  -0.636164  -0.152535 
H -2.03746   0.092257   -1.57356     -0.0356656 -0.29361   -0.204138 
H -4.45267   0.597752   -1.54019     -0.318985  -0.182119  -0.275814 
H -3.80472   3.65352     1.39054      0.065555  -0.510244  -0.268174 
H -1.45836   3.19429     1.41554     -0.101883  -0.553632  -0.619677 
H  1.97248   0.204569    1.62806     -0.374198   0.126777   0.137666 
H  4.17552  -0.555436    2.04707      0.668625   0.381432   0.68584  
36
Energy=-232.273613063 Properties=species:S:1:pos:R:3:forces:R:3
C -0.434001   0.0447947  5.55116  -0.329867   -1.04861    -0.0763862
N  0.24471    0.986355   4.72459  -0.00408427  0.890909    0.699843 
C  0.618307   2.26155    5.28499  -0.307928    0.288304    0.645346 
C  0.681471   0.730657   3.43662   0.694182   -0.712984    0.0842794
C  1.775     -0.142714   3.22499  -0.639761    0.457455   -0.421008 
C  2.16357   -0.461257   1.95028  -0.122799    0.758595   -1.59109  
C  1.57103    0.148524   0.822319 -2.20338     1.02572     0.134601 
C  1.76385    0.019216  -0.634174  1.08297    -0.805588    0.430574 
C  0.997363  -0.0557489 -1.73002  -0.60696    -0.991139    1.42063  
C  1.45731   -0.549962  -3.02653   0.575686    0.949867   -1.48975  
C  1.68248   -1.89535   -3.43028   0.0645273   1.77502     0.323042 
C  2.03885   -2.16676   -4.73354  -0.492295    0.463127   -0.408304 
C  2.08515   -1.15648   -5.71792   0.164142   -0.386219    1.23541  
N  2.416     -1.50192   -7.07044   0.134187   -0.687694    0.383772 
O  2.77005   -0.601431  -7.78543   0.0892304   0.57281    -0.59988  
O  2.37479   -2.67648   -7.40512  -0.142901    0.497284    0.318099 
C  1.94339    0.167909  -5.30016   0.151762    0.383017   -0.603811 
C  1.63921    0.476831  -3.98631  -0.164467   -0.319046   -0.27264  
C  0.523592   1.03054    1.09451  -0.359495    0.536942    0.487699 
C  0.0803311  1.36578    2.36536   0.803469   -1.41031    -0.611853 
H -0.602867  -0.877435   4.96471  -0.410061    0.553297   -0.024615 
H -1.39703    0.374134   6.05452   0.876683    0.013375   -0.94044  
H  0.207457  -0.31534    6.33406   0.523311   -0.0261496   0.96747  
H  0.376209   2.21543    6.35078   0.501699   -0.0142734   0.0670205
H  1.66989    2.62518    5.13007  -0.750138   -0.803304    0.0506931
H -0.0446054  3.03281    4.9197   -0.196044    0.616644   -0.479664 
H  2.34718   -0.583658   4.01952  -0.291045   -0.0293024   0.392375 
H  2.97155   -1.12239    1.79124   0.703179   -0.672423   -0.104556 
H  2.82149   -0.0141582 -0.756135  0.928038   -0.564836   -0.793323 
H -0.0977623  0.0388323 -1.72347   0.382398   -0.0149951   0.377998 
H  1.63366   -2.66066   -2.68894  -0.0738506  -0.351369    0.197344 
H  2.21421   -3.17729   -5.03114   0.0905819  -0.394766   -0.174474 
H  2.08771    0.989644  -6.01471  -0.14367    -0.531599    0.198815 
H  1.50361    1.54871   -3.76456   0.076927   -0.846778    0.239622 
H  0.0236425  1.52651    0.284929 -0.0636196   0.00895498 -0.384924 
H -0.826494   1.89027    2.46473  -0.540604    0.820049    0.322076 
36
Energy=-232.599574955 Properties=species:S:1:pos:R:3:forces:R:3
C -0.990807   3.65683   3.96682   -0.544876  -0.194591   1.35558  
N  0.333374   3.39692   3.50672    0.224428   0.204257   0.237034 
C  1.46141    3.95971   4.20476    0.182903   0.263748  -0.0708384
C  0.591657   2.53301   2.45698   -0.191459  -0.780073   0.395776 
C  0.381673   1.14301   2.62188    0.0822821  0.411729  -0.566592 
C  0.560868   0.290559  1.56427    0.67934    0.475189  -0.738131 
C  1.0628     0.745251  0.324686  -0.654665   0.153582   0.506531 
C  1.30176   -0.105807 -0.828649  -0.546647  -0.202135   0.341476 
C  1.18137   -1.43624  -0.925934   1.29699   -1.173      1.29958  
C  1.7512    -2.29276  -1.97789   -1.07224    0.319627  -1.60672  
C  2.65601   -3.38542  -1.87213   -1.11976    1.43801   -0.347949 
C  2.91541   -4.16677  -2.97728   -0.619524   0.028258  -0.52804  
C  2.22695   -3.98413  -4.19567    0.626463   0.966547   1.25735  
N  2.51783   -4.8588   -5.2949     0.576442   0.355415  -0.770392 
O  1.67785   -5.66665  -5.59361   -0.410686  -0.37478   -0.0368394
O  3.57195   -4.7026   -5.89301   -0.460754  -0.0235493  0.616775 
C  1.40319   -2.86377  -4.31752   -0.0996516 -0.218214  -0.786835 
C  1.16534   -2.02799  -3.24091    0.219982  -0.370926  -0.11251  
C  1.28806    2.12004   0.233288   0.390233   0.179925  -0.243083 
C  1.09921    3.02418   1.26809   -0.659365  -1.69453   -0.451113 
H -0.886353   3.97801   5.01986   -0.29285   -0.569319  -0.0042883
H -1.76953    2.835     3.8804     1.30569    0.564957   0.0533754
H -1.42501    4.53177   3.51956   -0.309226   0.566301  -0.859723 
H  2.36641    3.42048   3.91002   -0.069154   0.346549  -0.362651 
H  1.60707    5.06902   4.10338   -0.186144  -0.771882  -0.209189 
H  1.38322    3.74186   5.2603    -0.274703   0.0986497  0.636903 
H  0.0887483  0.691259  3.55097   -0.241285   0.368677   0.299575 
H  0.392633  -0.745218  1.68295   -0.199541  -0.848508   0.154776 
H  1.52816    0.445263 -1.71164    0.580717   0.223751  -0.523785 
H  0.882638  -2.0902   -0.0944375  0.0859772  0.67259    0.113564 
H  3.1659    -3.53196  -0.946816   0.161674  -0.214231   0.335506 
H  3.60082   -4.98169  -2.89592    0.302476  -0.312994   0.0360152
H  0.940886  -2.62214  -5.28423    0.188177  -0.291514   0.443311 
H  0.465486  -1.19568  -3.42517    0.574316  -0.474999   0.48569  
H  1.66466    2.53636  -0.681157   0.0700445 -0.0420829 -0.470389 
H  1.11744    4.0539    1.05211    0.404403   0.919578   0.120246 
36
Energy=-232.453229071 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68887  -0.559355   1.87405     1.33519    -0.66632   -0.289513 
N  6.03596   0.206339   0.864158   -0.560914    0.28361   -0.415593 
C  6.76229   1.13315    0.0315359   0.741476    0.183868   0.0809182
C  4.70542   0.0127619  0.536731    0.00242694 -0.990311  -0.414906 
C  4.30734  -1.17952   -0.113934   -0.452207    0.582455   0.467256 
C  2.98192  -1.4124    -0.371524   -1.32064     0.882968  -0.127002 
C  1.99443  -0.438186  -0.105062    0.0682429   2.34541    0.567917 
C  0.544034 -0.352948  -0.358315    0.841827   -1.67782   -0.479787 
C -0.433291  0.561746  -0.311737    0.710136    0.0807497  1.1207   
C -1.85201   0.257127  -0.447535   -0.917629    0.181284  -0.893403 
C -2.59288  -0.691527   0.31072     0.537439    0.890711  -1.31822  
C -3.94785  -0.826874   0.0988155  -0.157744    0.685476  -0.0242655
C -4.65252   0.0255522 -0.777901    0.992176   -0.734979   0.301672 
N -6.07122  -0.130236  -0.923226    0.361185   -0.714012   0.272759 
O -6.60936   0.559871  -1.74882    -0.497871    0.554576  -0.468201 
O -6.64017  -0.978839  -0.25279     0.345856    0.394054  -0.0994698
C -3.91027   0.897081  -1.57672    -0.410192    0.344381  -0.415347 
C -2.54016   1.01685   -1.42622    -0.275506    0.0974228  0.351992 
C  2.45155   0.733269   0.501475    0.77129     0.707342   0.118781 
C  3.7783    1.00388    0.802184   -1.05298    -1.44632   -0.115507 
H  7.77288  -0.434445   1.69441    -0.201612   -0.607626  -0.138067 
H  6.42967  -1.66038    1.97315     0.115042    1.21472   -0.624137 
H  6.58569  -0.13583    2.85592    -0.627565    0.378795   0.769693 
H  7.5515    0.570059  -0.475147   -0.04596    -0.0246311 -0.630734 
H  6.18399   1.75758   -0.701751    0.164129   -1.0719     0.873942 
H  7.31716   1.81208    0.663124    0.108556    0.680474   0.35807  
H  4.99419  -1.93849   -0.43846     0.398056    0.0332252  0.279083 
H  2.68261  -2.30715   -0.845931   -0.229188   -0.856453  -0.436412 
H  0.313154 -1.31724   -0.747463   -1.09697    -0.825322  -0.232997 
H -0.286897  1.6041     0.00504217  0.243612   -0.426544  -0.271548 
H -2.06213  -1.32634    0.983758    0.113302   -0.211247   0.329355 
H -4.49938  -1.54521    0.664761   -0.281683   -0.274241   0.202429 
H -4.40918   1.4937    -2.35247     0.0842312  -0.302489   0.495443 
H -2.05003   1.76398   -2.07279     0.0206433  -0.663926   0.570738 
H  1.75551   1.5151     0.737322   -0.319585    0.067443   0.0654742
H  4.00119   1.8254     1.42082     0.493426    0.905175   0.168893 
36
Energy=-232.469908714 Properties=species:S:1:pos:R:3:forces:R:3
C  5.59001  -3.56005   -0.865849   0.493642    0.96416   -0.462138 
N  4.57705  -3.54242    0.137113   0.458194   -0.828543   0.573764 
C  4.63813  -4.47356    1.23668    0.334998   -0.67331   -0.0651165
C  3.56209  -2.60299    0.185611   0.42692     0.928721   0.161568 
C  3.85652  -1.26744    0.550326  -0.588112   -0.505532  -0.232869 
C  2.87175  -0.315117   0.525538  -1.32765    -0.271483  -0.113769 
C  1.52701  -0.648768   0.250568   0.888995   -0.559894  -0.909041 
C  0.394545  0.263885   0.123692  -0.00775317  0.881894  -0.137568 
C  0.283257  1.42464   -0.535295   1.3653      0.761763  -0.615735 
C -0.738498  2.46818   -0.526399  -1.52619    -0.143325   0.912772 
C -2.09749   2.11017   -0.747237   1.14831     1.19093    0.227085 
C -3.08887   3.05113   -0.571411   0.00282836  0.519573   0.660838 
C -2.80985   4.34133   -0.0720724  0.757412   -1.09853   -0.586512 
N -3.88015   5.27427    0.132774  -0.728594   -0.342111   0.578821 
O -3.92267   6.21214   -0.619569   0.127205    0.607072  -0.294718 
O -4.70305   5.05105    1.00817    0.642175   -0.121246  -0.458894 
C -1.47102   4.712      0.0649282 -0.18838     0.573915  -0.0425633
C -0.44959   3.80563   -0.157196   0.176768   -0.52975   -0.042958 
C  1.29053  -1.98822   -0.0642147 -0.335496   -0.297214   0.371533 
C  2.25797  -2.98215   -0.0748334  0.094667    1.84479   -0.198735 
H  5.92078  -2.5167    -1.02386   -0.333141   -0.152488  -0.558202 
H  5.37135  -4.05972   -1.86173   -0.311063    0.527831   0.998655 
H  6.48898  -4.01395   -0.491801   0.354447   -0.615653   0.309404 
H  5.61373  -4.96452    1.17487    0.102647    0.238177   0.443567 
H  4.45093  -4.08724    2.27484    0.272455    0.171255  -1.08969  
H  3.94707  -5.287      1.06793   -0.696617   -0.436263   0.142973 
H  4.82891  -0.936332   0.863277   0.346575   -0.322044  -0.17431  
H  3.09303   0.684177   0.785665   0.219699    0.887869   0.178112 
H -0.451751 -0.0915426  0.664118  -0.695306   -0.0615764  0.398337 
H  1.06914   1.84588   -1.17813    0.498794   -0.712545   0.47471  
H -2.3095    1.13029   -1.11132   -0.184264   -0.327082  -0.0326595
H -4.10728   2.7807    -0.745225  -0.452543   -0.0831406 -0.0648405
H -1.20996   5.74305    0.33958   -0.240508   -0.534107  -0.029412 
H  0.572119  4.18129    0.0202079 -0.545676   -0.606675  -0.236712 
H  0.292618 -2.31224   -0.289022  -0.431815    0.118402  -0.140913 
H  2.02245  -3.91521   -0.500538  -0.118925   -0.993838   0.055222 
36
Energy=-232.528914265 Properties=species:S:1:pos:R:3:forces:R:3
C -2.74604  -3.27664   -2.49145  -1.3689     0.530043  -0.0392022
N -1.60791  -2.62149   -3.04737   1.26048   -0.071399   0.170026 
C -1.36645  -2.59878   -4.46897  -0.45697   -0.417479  -0.397674 
C -0.727694 -1.88743   -2.27187  -0.574094   0.842148   0.288217 
C -1.13849  -0.64961   -1.72195   0.58753   -0.458633   0.0792296
C -0.300058  0.0451225 -0.890269  1.17945   -0.289137   0.136469 
C  1.0234   -0.384537  -0.647147 -0.711292  -0.954114   0.352196 
C  1.9857    0.23454    0.256441 -0.405932   0.24182    0.113555 
C  1.78892   0.836103   1.43686  -1.62339    2.03809    0.439167 
C  2.64974   1.82888    2.10642   1.61224   -1.44808    0.206661 
C  2.28479   2.98889    2.84464   0.700122  -1.28596   -0.882498 
C  3.23783   3.65631    3.58315   0.363503  -0.568572   0.249613 
C  4.55324   3.16338    3.71932  -0.717981   0.211381  -0.997507 
N  5.49213   3.89104    4.52342   0.5994    -0.710217  -0.451357 
O  5.0575    4.47839    5.47922  -0.33181    0.535855   0.536258 
O  6.67467   3.84322    4.21906  -0.483333  -0.0885547 -0.0466678
C  4.92616   2.07381    2.9304    0.735119  -0.0332743 -0.115657 
C  4.00491   1.41508    2.1357    0.356499   0.376126   0.386236 
C  1.385    -1.59208   -1.24735   0.423677  -0.0701933 -0.486553 
C  0.563927 -2.34139   -2.077    -0.203391   1.28494    1.34346  
H -3.62975  -2.77002   -2.92196  -0.38316    0.133005   0.586472 
H -2.84792  -3.35699   -1.36343   0.635949   0.598889  -1.43086  
H -2.86325  -4.27271   -2.87641   0.422399  -0.895469  -0.173807 
H -2.2247   -2.11081   -4.9401    0.089369   0.539446  -0.284592 
H -0.402759 -2.15574   -4.83921  -0.995005  -0.219153   0.965942 
H -1.42271  -3.60815   -4.85073   0.264071  -0.685998  -0.237198 
H -2.09088  -0.195862  -1.92243  -0.315434  -0.376331  -0.147364 
H -0.610226  0.962786  -0.469661 -0.297576   0.783343   0.393219 
H  2.98168   0.168881  -0.115485  0.666999   0.209602  -0.276913 
H  0.814915  0.896348   1.9428   -0.107259  -0.397848  -0.741668 
H  1.28662   3.35344    2.75274  -0.384095   0.173106   0.11606  
H  2.96173   4.53097    4.13018  -0.0698513  0.370904   0.225242 
H  5.97016   1.73231    2.92037  -0.492589   0.230616   0.228939 
H  4.38627   0.53919    1.58447  -0.603059   0.594476   0.299477 
H  2.37411  -1.9817    -1.10175   0.378423  -0.018743   0.271451 
H  0.855725 -3.32011   -2.33046   0.249882  -0.704634  -0.678375 
36
Energy=-234.136801931 Properties=species:S:1:pos:R:3:forces:R:3
C  6.12393   2.88068    -0.458907   -0.180769  -0.0484594   0.204365  
N  5.88906   1.53142    -0.00482124 -0.0709449 -0.0670375  -0.0871205 
C  7.01544   0.70839     0.365781   -0.0794687  0.26764     0.111107  
C  4.62065   1.02372    -0.00816572 -0.327489   0.0205971   0.0843196 
C  3.48831   1.84682     0.140328   -0.0724198  0.288595   -0.0299934 
C  2.20644   1.35093     0.106178    0.10317   -0.062608    0.124474  
C  1.97159  -0.0216757  -0.0350037  -0.0055112  0.032007   -0.0283896 
C  0.666197 -0.617864   -0.0624215  -0.11598   -0.0174205   0.121878  
C -0.517362  0.00841857  0.100544    0.0334031 -0.094773    0.00970612
C -1.81745  -0.62016     0.0846474   0.187712  -0.141498    0.0388444 
C -2.01835  -1.99326    -0.121669   -0.15131   -0.098769   -0.154682  
C -3.29044  -2.53156    -0.154809    0.505775   0.149547    0.109921  
C -4.39182  -1.71        0.0370443  -0.300077   0.00969209 -0.123139  
N -5.71437  -2.26312    -0.0283493   0.214635  -0.0943738   0.0420969 
O -5.82669  -3.46509    -0.181789    0.0948447 -0.0243581  -0.015827  
O -6.65433  -1.50321     0.0756683  -0.156212   0.207509    0.0269148 
C -4.22282  -0.343613    0.244179    0.109538  -0.0992795   0.0423126 
C -2.95165   0.172224    0.286015   -0.0609637  0.478185   -0.0228401 
C  3.09454  -0.849043   -0.15919     0.0819     0.146864    0.0104518 
C  4.37332  -0.347758   -0.147146    0.0771783 -0.185903   -0.166103  
H  7.04436   2.92188    -1.03508     0.156392  -0.00662367  0.0238382 
H  6.18616   3.58602     0.38324     0.0620972 -0.0473893  -0.148306  
H  5.30035   3.17673    -1.11358     0.134938   0.0607316   0.0760169 
H  6.65071  -0.121278    0.959661    0.0106908 -0.212659    0.00322086
H  7.57647   0.327727   -0.497201   -0.0442098  0.0977765   0.0648439 
H  7.68356   1.27652     1.02108     0.0561095  0.0975536  -0.227007  
H  3.5987    2.90846     0.309279    0.144175  -0.013432   -0.0664927 
H  1.37296   2.03037     0.230134    0.135866  -0.0449831  -0.036544  
H  0.685227 -1.68973    -0.193874   -0.0621162 -0.0818361  -0.0604061 
H -0.520428  1.07755     0.269315   -0.0812118 -0.0348823  -0.0374428 
H -1.16962  -2.63571    -0.297928   -0.0549234 -0.0336054   0.0456904 
H -3.43824  -3.58132    -0.31758    -0.0570913 -0.22183    -0.0485506 
H -5.0847    0.28357     0.368674   -0.174954   0.0924141   0.0518876 
H -2.81121   1.23529     0.449525   -0.0714681 -0.100737   -0.00524615
H  2.95156  -1.90866    -0.280007   -0.0177275 -0.167171   -0.0338666 
H  5.19895  -1.01983    -0.32724    -0.0235762 -0.0494827   0.100067  
36
Energy=-233.867072807 Properties=species:S:1:pos:R:3:forces:R:3
C  1.55121    3.21851   4.76897    0.0440064   0.0127438  -0.000990309
N  2.06258    3.44295   3.43852    0.447109   -0.509064    0.590964   
C  2.84251    4.63019   3.17993   -0.264142   -0.0604084  -0.495127   
C  1.75724    2.5574    2.44394    0.0195812  -0.352632   -0.142791   
C  1.49649    1.19972   2.7094    -0.128672   -0.0882692   0.11454    
C  1.15675    0.30689   1.72063    0.29748    -0.0784027  -0.263845   
C  1.09904    0.707717  0.380792   0.529807    0.28423     0.0949792  
C  0.856851  -0.15029  -0.748288  -0.485645   -0.580962   -0.0182546  
C  1.19988   -1.44799  -0.88212   -0.420828    0.360079    0.283717   
C  0.829819  -2.30507  -1.98474    0.183974    0.126707   -0.300062   
C -0.238701  -2.06341  -2.8612    -0.0638754  -0.0311674   0.0313821  
C -0.523816  -2.93327  -3.89616    0.149562    0.348124    0.294355   
C  0.266679  -4.05685  -4.08986   -0.0139019  -0.284134   -0.0584497  
N -0.0473622 -4.97546  -5.14669    0.158736   -0.034126    0.125562   
O  0.638625  -5.97412  -5.26063    0.0553411   0.0446916   0.069692   
O -0.984326  -4.71158  -5.87076   -0.181863    0.11154    -0.107567   
C  1.33387   -4.32205  -3.2359    -0.0610642   0.114505   -0.0400549  
C  1.61009   -3.44106  -2.22039    0.227268   -0.301319    0.323105   
C  1.3808     2.0518    0.106901  -0.19042     0.0305931   0.230395   
C  1.69802    2.94634   1.09982   -0.0906284   0.265557   -0.033549   
H  2.18093    3.73103   5.49122    0.0727811  -0.0719821   0.0982285  
H  1.50472    2.1476    5.01716    0.0483332   0.558498    0.00947457 
H  0.546673   3.64445   4.83214   -0.176641   -0.0609679   0.184903   
H  2.20473    5.31445   2.63304   -0.0769061   0.70762    -0.0220147  
H  3.22568    5.12249   4.08283   -0.254982   -0.423504   -0.20789    
H  3.67266    4.39042   2.50767    0.0905812  -0.0664902   0.210099   
H  1.57821    0.810456  3.71419   -0.0756753   0.0380896  -0.0631819  
H  0.971153  -0.726911  1.98237   -0.0258695   0.0729543  -0.0461373  
H  0.305822   0.336786 -1.53928    0.0837715  -0.00456798 -0.265278   
H  1.7847    -1.91406  -0.0996238  0.0554511   0.00415078 -0.0458505  
H -0.874904  -1.2065   -2.70276    0.00663126  0.0187838  -0.0136954  
H -1.34487   -2.74593  -4.56032   -0.186378    0.0126946  -0.13954    
H  1.92311   -5.20671  -3.38386    0.119898   -0.153411   -0.0753896  
H  2.44135   -3.63898  -1.55226   -0.0670982  -0.0154425  -0.107546   
H  1.33569    2.39781  -0.910975   0.00325856  0.045777   -0.163033   
H  1.82707    3.98706   0.842839   0.171019   -0.0404879  -0.0511483  
36
Energy=-232.760835831 Properties=species:S:1:pos:R:3:forces:R:3
C  1.60883   5.89926   0.165228   0.124629   -0.192052     0.159258 
N  2.35522   4.78897  -0.375146  -0.135198    0.058355     0.0283193
C  3.4371    5.04041  -1.29705   -0.108752    0.346699     0.214025 
C  1.98234   3.50859  -0.0781453 -0.161808   -0.401189     0.287031 
C  1.33132   3.18269   1.12673    0.0386893   0.0885826    0.014739 
C  0.922874  1.90348   1.42176   -0.106525   -1.10974      0.0363757
C  1.18184   0.846549  0.541424   0.760493   -0.753087    -2.90486  
C  0.869921 -0.592559  0.461595  -1.01079    -0.0583696    2.44364  
C  1.00415  -1.6365   -0.382072   1.31346     1.93194      0.399262 
C  0.745924 -3.03947  -0.110055  -1.04821    -0.79097      0.57464  
C  1.56023  -3.98592   0.529827   0.00502141  0.718329    -0.365544 
C  1.12643  -5.28251   0.729276  -0.267666    0.0782668   -0.135986 
C -0.141626 -5.65743   0.309393   0.131859    0.448584    -0.25284  
N -0.581806 -7.01142   0.489128  -0.207532   -0.914404     0.0394836
O -0.258851 -7.83442  -0.347077   0.0417237   0.446444     0.134936 
O -1.25134  -7.26763   1.46784    0.0600522   0.252608    -0.066444 
C -0.971753 -4.73938  -0.328222   0.139704   -0.482532     0.243434 
C -0.529341 -3.45257  -0.507381  -0.03685     0.167021    -0.258217 
C  1.85053   1.15986  -0.648394   0.383121    1.28034     -0.144074 
C  2.23736   2.44282  -0.950229   0.122056    0.129171    -0.366943 
H  1.37632   6.60906  -0.624071   0.038869    0.163186    -0.102277 
H  2.16581   6.40942   0.965294  -0.0981316  -0.000178994 -0.116214 
H  0.666578  5.52134   0.570008   0.124887    0.178114    -0.0580257
H  4.27784   4.41417  -1.02313    0.198087   -0.310514    -0.108562 
H  3.16686   4.85992  -2.34529    0.00306454  0.110838     0.108555 
H  3.779     6.07324  -1.17481   -0.226437   -0.0800491   -0.125069 
H  1.15005   3.94004   1.87597    0.00928073  0.0307576   -0.0800354
H  0.43027   1.71002   2.36601   -0.0474201  -0.0121571   -0.0217009
H  0.398454 -0.743788  1.42148   -0.310507   -1.23104      0.419154 
H  1.44382  -1.46411  -1.35599    0.0419376  -0.0618633   -0.185027 
H  2.55755  -3.711     0.836278   0.00525141  0.0684512    0.0748454
H  1.75508  -6.00314   1.21489    0.186737   -0.117003     0.100137 
H -1.94146  -5.04923  -0.66789   -0.223167   -0.0262664   -0.0448875
H -1.17093  -2.7305   -1.0009     0.0361698  -0.116039     0.0806208
H  2.05711   0.373963 -1.35374    0.0605299   0.149539    -0.065071 
H  2.67728   2.64162  -1.91601    0.163377    0.0102255    0.0433207
36
Energy=-233.297649461 Properties=species:S:1:pos:R:3:forces:R:3
C  4.9437    4.18857    1.46294     0.202906   -0.0828499   0.19499  
N  4.99436   2.74934    1.55386     0.16703     0.315467   -0.444641 
C  6.15535   2.1195     2.1363     -0.224022   -0.0977117  -0.012652 
C  3.97697   2.01249    1.01665    -0.415476   -0.299861   -0.0565863
C  2.66418   2.51203    0.922925    0.176293    0.313361    0.0143426
C  1.63983   1.79197    0.35506    -0.254367   -0.630144    0.04844  
C  1.85354   0.493062  -0.120674    0.571008    0.00788574  0.930402 
C  0.872448 -0.443666  -0.614764   -1.69367    -0.210053   -0.668664 
C -0.293975 -0.820897  -0.0519554  -0.191708    0.466741    1.48683  
C -1.42698  -1.6266    -0.497514    0.834115   -0.40104    -1.42566  
C -2.23059  -2.52785    0.216832    0.476249    0.386839    0.165272 
C -3.15315  -3.32841   -0.428982    0.172652    0.266143   -0.0459473
C -3.30649  -3.23181   -1.80447     0.190826   -0.00893341 -0.0501564
N -4.24261  -4.08427   -2.48001    -0.256444   -0.38738    -0.11195  
O -4.19129  -5.27997   -2.25963     0.0964541   0.242362    0.210493 
O -5.04008  -3.56871   -3.23502     0.156983    0.194829   -0.0818261
C -2.52292  -2.3461    -2.53932    -0.430272   -0.00769004  0.0874835
C -1.61996  -1.54993   -1.88016     0.00801405 -0.0522711  -0.502838 
C  3.15206  -0.0190884 -0.00866427  0.0536147   0.319992   -0.132185 
C  4.17831   0.71148    0.538868    0.062393    0.0234172  -0.2075   
H  4.45628   4.59236    2.34627    -0.158842    0.35652     0.165713 
H  4.414     4.53237    0.561936    0.165304   -0.251947    0.272659 
H  5.96979   4.56423    1.44007    -0.0977104   0.0675562  -0.0706145
H  6.26285   1.14339    1.67836     0.416382   -0.021751    0.0263401
H  7.07968   2.6956     2.00166    -0.375206   -0.0436473  -0.0423388
H  5.9855    1.9347     3.20194     0.124093    0.20685     0.149956 
H  2.41668   3.4856     1.3213      0.165957    0.0474264  -0.0646412
H  0.648528  2.22475    0.313757    0.0406387  -0.0642706  -0.0318452
H  1.12671  -0.804509  -1.6005     -0.0107887  -0.407671   -0.161061 
H -0.519812 -0.483283   0.951317    0.436603    0.354703    0.365023 
H -2.10025  -2.62888    1.28312     0.00510087  0.0307339   0.0683712
H -3.76155  -4.019      0.121708   -0.0917823  -0.158864    0.142498 
H -2.63638  -2.29799   -3.60539    -0.0624939   0.0298875  -0.218443 
H -1.00748  -0.855368  -2.44497    -0.134799   -0.14062     0.0334236
H  3.3555   -1.01068   -0.373614    0.0134009  -0.169601   -0.0438975
H  5.17623   0.299407   0.527308   -0.138439   -0.194405    0.0112108
36
Energy=-233.011380581 Properties=species:S:1:pos:R:3:forces:R:3
C -2.63468   -3.84653  -2.26457    0.396186   -0.133765   -0.230659  
N -1.56942   -3.81044  -1.29205    0.402053   -0.197595   -0.379504  
C -1.29256   -4.9967   -0.516384  -0.261494    0.456874    0.450759  
C -0.872004  -2.6539   -1.08551    0.284373    0.39247    -0.201254  
C -0.697395  -1.69729  -2.10343   -0.0290553   0.0645262   0.0777051 
C -0.0252939 -0.515682 -1.89771    0.587353    0.76973     0.40554   
C  0.561711  -0.23024  -0.659527   1.04882    -1.26699     2.21628   
C  1.36817    0.854832 -0.0788254 -0.164155    1.76213    -1.72363   
C  2.39544    0.994155  0.784248  -1.35467    -1.45272    -0.120056  
C  3.12569    2.17948   1.18994   -0.0846812   1.2316     -0.361851  
C  2.57716    3.24825   1.91461   -0.0859904  -0.1678     -0.287895  
C  3.29537    4.40914   2.12817   -0.0046235  -0.343213    0.109332  
C  4.58815    4.52014   1.63704    0.0265158   0.0677441  -0.13082   
N  5.32298    5.73732   1.83157   -0.0518578   0.134491    0.134685  
O  4.85617    6.5762    2.57939   -0.0621499  -0.140443   -0.0620277 
O  6.37518    5.8667    1.2417     0.10578    -0.0699119  -0.0839139 
C  5.15845    3.47552   0.914528  -0.0595245   0.101111    0.242344  
C  4.43518    2.32506   0.72211    0.0867727  -0.461037   -0.168031  
C  0.412271  -1.18852   0.350592  -0.486077   -1.00008    -0.316703  
C -0.279065  -2.35808   0.148328  -0.240984   -0.0549525   0.259113  
H -3.59806   -3.76723  -1.76811   -0.286931   -0.120193    0.107947  
H -2.60446   -4.77005  -2.86189    0.0165566   0.20692     0.185378  
H -2.52397   -2.98635  -2.92968   -0.25609    -0.368421    0.0623805 
H -2.19116   -5.22055   0.0461806 -0.342311   -0.496332    0.20198   
H -0.995678  -5.87427  -1.10471   -0.0836663   0.349482   -0.134851  
H -0.521142  -4.77018   0.226703  -0.00106938 -0.263766   -0.418775  
H -1.07627   -1.87861  -3.09911    0.0530453   0.0601931   0.0529993 
H  0.0822211  0.181578 -2.71866    0.020439    0.00114282  0.0222509 
H  0.996949   1.72157  -0.605609   0.519487    1.05299     0.0776408 
H  2.73331    0.125305  1.33424    0.214639   -0.367543   -0.19828   
H  1.56337    3.18154   2.27783   -0.0333873  -0.0539081   0.00111757
H  2.86921    5.22486   2.67893   -0.0829436   0.195742    0.106713  
H  6.15106    3.58385   0.521215   0.193081    0.0308743  -0.0562174 
H  4.87316    1.50553   0.162553  -0.0308343   0.106447    0.0322726 
H  0.841517  -0.997944  1.31871   -0.0420168  -0.0548961   0.0811659 
H -0.432581  -3.02464   0.983737   0.0894138   0.0290933   0.0468701 
36
Energy=-232.921021339 Properties=species:S:1:pos:R:3:forces:R:3
C -3.7033    2.81146    1.72147   0.166774    0.406395   -0.192691  
N -3.1786    2.18814    0.530581 -0.455306    0.688285   -0.0642907 
C -4.012     2.14367   -0.647683  0.310499   -0.546264   -0.0978486 
C -1.94441   1.60266    0.554975  0.535975   -0.0297291   0.092736  
C -0.923461  2.05207    1.41373  -0.25364    -0.0113439   0.10003   
C  0.311368  1.45014    1.46973   0.822027   -0.656162   -0.271272  
C  0.624771  0.375888   0.628955 -0.964511   -0.308737   -2.16846   
C  1.83176  -0.40683    0.351803  1.75788     0.46637     1.40938   
C  2.65093  -0.574795  -0.706662 -1.47563     1.59283     0.918147  
C  3.98201  -1.15077   -0.697998  0.575998   -1.29136     0.297267  
C  5.15595  -0.623827  -0.138954 -0.625868    0.173636   -0.161013  
C  6.34575  -1.32476   -0.18522  -0.196503   -0.0518316  -0.187865  
C  6.38413  -2.57945   -0.776059 -0.156614    0.100268   -0.170735  
N  7.62566  -3.29514   -0.851844  0.518042   -0.139958   -0.00830091
O  8.61145  -2.69357   -1.23555  -0.317823    0.115981    0.153204  
O  7.62985  -4.46389   -0.526559 -0.239903   -0.0189602  -0.0853049 
C  5.23464  -3.12764   -1.33878   0.366687   -0.0465738   0.229861  
C  4.05881  -2.42277   -1.27327  -0.16789    -0.0173     -0.318245  
C -0.378545 -0.0608898 -0.244864 -0.589308    0.546215    0.055242  
C -1.61873   0.528387  -0.282464 -0.465019   -0.130966    0.0102177 
H -3.74906   2.0925     2.53503  -0.106184   -0.13214     0.191288  
H -4.70375   3.23614    1.55019   0.438307   -0.238466   -0.029934  
H -3.0199    3.61243    2.01461  -0.259026    0.218945    0.203554  
H -4.46733   1.16082   -0.674791 -0.647473   -0.308672   -0.248236  
H -4.79261   2.91446   -0.678308  0.436349   -0.167405    0.241921  
H -3.38875   2.21125   -1.54522  -0.0410875   0.24759     0.0761643 
H -1.07872   2.91199    2.04951  -0.0716416  -0.110519    0.0148383 
H  1.06025   1.84118    2.14646   0.00584396 -0.0266158  -0.0396427 
H  2.10159  -0.837702   1.30473   0.898333   -0.352471    0.201889  
H  2.35096  -0.170727  -1.66494  -0.0669749   0.127146   -0.105882  
H  5.14192   0.362043   0.299252 -0.0727494   0.00339508  0.0906071 
H  7.24121  -0.914944   0.239685  0.187738    0.117247    0.0754577 
H  5.28393  -4.08936   -1.81247   0.00700075 -0.223925   -0.0494038 
H  3.15818  -2.8439    -1.70695   0.13228     0.0047078   0.0475962 
H -0.176432 -0.891367  -0.898536 -0.00296915 -0.081721   -0.0929779 
H -2.38052   0.10093   -0.917069  0.0163793   0.0821065  -0.117296  
36
Energy=-233.699178225 Properties=species:S:1:pos:R:3:forces:R:3
C  5.27589  -2.78793    2.85998    0.0818423   0.173459   -0.358735 
N  5.236    -1.41461    2.41924   -0.469636    0.428747   -0.135063 
C  6.34126  -0.527743   2.69594    0.118484   -0.518835    0.588268 
C  4.12057  -0.931738   1.79532   -0.396032   -0.0146427  -0.365479 
C  3.2694   -1.7627     1.04248   -0.00982958 -0.228669    0.0225738
C  2.12727  -1.29406    0.437375   0.053404    0.251588   -0.127351 
C  1.7816    0.0604179  0.508488   0.485831   -0.0772444  -0.073417 
C  0.636589  0.643754  -0.131823  -0.840029   -0.190866   -0.455786 
C -0.143839  0.0752934 -1.07383    0.412975   -0.441913    1.40152  
C -1.38095   0.60327   -1.61599   -0.406166    0.908714   -0.554135 
C -2.6138    0.769613  -0.967347   0.428514   -0.225806    0.0620754
C -3.69502   1.32821   -1.62158    0.309945   -0.068545    0.0683088
C -3.56188   1.75141   -2.93611   -0.0423321  -0.101019   -0.124809 
N -4.69289   2.30292   -3.62604   -0.139708    0.0837476   0.112481 
O -5.74887   2.38055   -3.02625    0.133806   -0.0559589   0.0335167
O -4.53746   2.6667    -4.77291    0.0834      0.00440057 -0.122416 
C -2.35031   1.59919   -3.605     -0.184137    0.059417    0.0725408
C -1.28338   1.05333   -2.93612    0.146246   -0.208934   -0.331809 
C  2.63694   0.897194   1.23592   -0.00602705 -0.211392    0.0237856
C  3.76539   0.421535   1.85807   -0.125657    0.0742335   0.181895 
H  5.64548  -2.83914    3.8806     0.177674   -0.002904    0.1367   
H  5.91311  -3.40344    2.20753   -0.0470355   0.0345153   0.151985 
H  4.25872  -3.18756    2.84707    0.212722    0.0135998   0.038682 
H  7.19519  -0.849155   2.1115     0.35727     0.0527906  -0.335798 
H  6.13257   0.530869   2.49548    0.0559136  -0.640135    0.0148881
H  6.6286   -0.656967   3.74442    0.0047871   0.259124    0.121803 
H  3.50632  -2.80734    0.899651   0.0739516   0.01046     0.107962 
H  1.51212  -1.97803   -0.133133   0.0540604   0.0397445   0.0949556
H  0.422546  1.64982    0.197656  -0.20174     0.119405   -0.0354422
H  0.103804 -0.918868  -1.42292    0.0720777  -0.00782873 -0.124041 
H -2.73452   0.419699   0.0461363  0.0683268   0.0380015   0.0688814
H -4.63651   1.44865   -1.12216   -0.210671    0.0123085   0.0926325
H -2.26804   1.91036   -4.62878   -0.00125663  0.114167   -0.187733 
H -0.335232  0.933657  -3.44921   -0.117366    0.0484417   0.0376874
H  2.39688   1.94267    1.32068   -0.041274    0.169473    0.0123108
H  4.34542   1.094      2.47219   -0.0923343   0.0983557  -0.11344  
36
Energy=-233.405100283 Properties=species:S:1:pos:R:3:forces:R:3
C  5.59645   3.64251    0.14592    -0.023328   -0.264047    0.18862    
N  5.61441   2.21077   -0.0319518  -0.361384   -0.535327   -0.224984   
C  6.85862   1.51895   -0.272951    0.225632    0.686121   -0.271449   
C  4.44015   1.51239   -0.0354088  -0.431825   -0.0968859   0.204685   
C  3.30823   1.95461    0.675192   -0.0446909   0.251005    0.100297   
C  2.11214   1.27702    0.65273     0.0729935  -0.0998111  -0.0343675  
C  1.9813    0.0754279 -0.0531121  -0.0418855   0.325279   -0.0723096  
C  0.757531 -0.669971  -0.151732   -0.692074   -0.441144    0.367118   
C -0.481242 -0.271943   0.204096   -0.891165    1.66112     0.443557   
C -1.80243  -0.893516   0.145404    1.04833    -1.41945    -0.408453   
C -3.06202  -0.451113   0.576741    0.743097    0.305636    0.0919777  
C -4.16562  -1.28098    0.527125    0.253118   -0.0884252  -0.229031   
C -4.038    -2.56846    0.0261749   0.372625    0.158051    0.123885   
N -5.17697  -3.4411     0.00188769 -0.675756   -0.543679    0.135362   
O -5.41603  -4.0986     0.997588    0.263021    0.291545   -0.179569   
O -5.84595  -3.47669   -1.00955     0.210619    0.133298   -0.000192571
C -2.80042  -3.03455   -0.409293   -0.350883    0.0279178  -0.0549118  
C -1.71734  -2.19278   -0.364      -0.226006   -0.615019   -0.148141   
C  3.11068  -0.382663  -0.742767    0.025146    0.0689744   0.1714     
C  4.29773   0.308414  -0.736545   -0.0669217  -0.0486148  -0.201096   
H  6.45549   4.08602   -0.3503      0.130013   -0.00271337  0.0336906  
H  5.60447   3.91908    1.21083     0.0767084   0.0456973  -0.163102   
H  4.69203   4.04116   -0.320566    0.0517684   0.0277943   0.101451   
H  7.47599   1.60292    0.613539    0.25075    -0.184061    0.380326   
H  6.74359   0.462105  -0.545429   -0.0393493   0.587266    0.247256   
H  7.39627   2.04976   -1.06526     0.0844471  -0.209603   -0.208996   
H  3.35579   2.8447     1.28615     0.136161    0.0518331  -0.106612   
H  1.27563   1.66145    1.22208     0.0991421  -0.0416206  -0.0571664  
H  0.912317 -1.68464   -0.487916    0.0151433  -0.0658741  -0.232098   
H -0.616489  0.735766   0.575274    0.446963    0.371602    0.0696585  
H -3.16577   0.539259   0.992145   -0.00118958  0.0857812  -0.00511141 
H -5.1252   -0.93895    0.862619   -0.171915    0.131841    0.100632   
H -2.71169  -4.04015   -0.773429    0.0227995  -0.209365   -0.107109   
H -0.750159 -2.54729   -0.703795   -0.389168   -0.0767937   0.0375904  
H  3.04362  -1.2977    -1.30494    -0.0148489  -0.138946   -0.115859   
H  5.11188  -0.0473775 -1.35002    -0.10609    -0.129382    0.023054   
36
Energy=-233.733719688 Properties=species:S:1:pos:R:3:forces:R:3
C -3.82769    2.40046   -1.21605    0.212406   -0.26655     -0.19637    
N -3.53732    1.31748   -0.307937  -0.304548    0.534169    -0.193068   
C -4.60007    0.819901   0.532961   0.26498    -0.204165     0.0976755  
C -2.26405    0.830823  -0.215269   0.324936   -0.236859    -0.0756726  
C -1.36645    0.881418  -1.29855   -0.199587    0.0994024   -0.204005   
C -0.0730985  0.424191  -1.2067     0.226014   -0.0677516    0.285283   
C  0.398824  -0.161379  -0.0262138 -0.326952    0.965447     0.103349   
C  1.76367   -0.558552   0.221153   0.668442   -0.600461    -0.482374   
C  2.92113    0.0546378 -0.101155  -0.90677    -0.0402651    0.277274   
C  4.24512   -0.482131   0.116437   0.214877   -0.333391    -0.0245607  
C  4.58227   -1.42187    1.1021    -0.0642193   0.0970086   -0.00505705 
C  5.87601   -1.88995    1.22942   -0.307546    0.166353    -0.0644883  
C  6.85983   -1.4421     0.359731   0.151901    0.117894    -0.0185319  
N  8.20933   -1.90601    0.511326   0.155175   -0.0253498   -0.180443   
O  8.90069   -1.99488   -0.486167  -0.175652    0.155371    -0.0212924  
O  8.5939    -2.18213    1.62832   -0.138365   -0.0910207    0.180126   
C  6.55431   -0.509903  -0.628276   0.00470007 -0.278073     0.0479281  
C  5.26157   -0.0647131 -0.74809   -0.0275011   0.469818    -0.157122   
C -0.496535  -0.236621   1.04787   -0.0630177  -0.146438    -0.23467    
C -1.7812     0.241507   0.959889  -0.0313872   0.0338213    0.104055   
H -4.56882    3.06247   -0.77633   -0.124051    0.00562505   0.00716062 
H -4.19547    2.02936   -2.18435   -0.0201082   0.143873     0.0821401  
H -2.91237    2.9755    -1.37743   -0.125744   -0.00232997  -0.077961   
H -4.20132    0.728279   1.53629   -0.329743    0.125995     0.415684   
H -5.49062    1.46112    0.54547    0.456655   -0.112406    -0.174111   
H -4.87725   -0.1937     0.225771  -0.210875    0.0309347   -0.134036   
H -1.68215    1.26947   -2.25644   -0.120733    0.0598917    0.0803811  
H  0.572051   0.484329  -2.0738     0.00490577  0.000141416  0.0996574  
H  1.78827   -1.56259    0.618456   0.346714   -0.131078     0.385763   
H  2.88086    1.04597   -0.533791  -0.0041407  -0.0435778   -0.156747   
H  3.82998   -1.75619    1.79957   -0.031719   -0.0280052   -0.0253844  
H  6.129     -2.60487    1.98785    0.0724224  -0.137604     0.182501   
H  7.33001   -0.155306  -1.27962    0.15584     0.0229769   -0.148502   
H  5.01467    0.65957   -1.51687    0.0804361  -0.073146     0.0710302  
H -0.164804  -0.671149   1.97467    0.0772852  -0.0280435    0.154136   
H -2.40331    0.231391   1.8423     0.0949703  -0.182207     0.000252281
36
Energy=-232.964123125 Properties=species:S:1:pos:R:3:forces:R:3
C  6.43138  -1.9489     1.8427   -0.213808  -0.416124    -0.00250561
N  5.69428  -1.86151    0.605378  0.214457  -0.222747    -0.0343793 
C  6.31661  -2.33884   -0.606403 -0.138386  -0.0174925    0.138621  
C  4.46859  -1.2584     0.581546 -0.486571   0.150228     0.185281  
C  3.62309  -1.2445     1.70702   0.145846   0.0802256   -0.0413627 
C  2.40184  -0.613019   1.70429  -0.818303   0.463214    -0.386145  
C  1.92094   0.0142023  0.549093  0.432973  -0.974507    -1.82117   
C  0.653535  0.645582   0.184723 -1.62133    0.596573     1.58118   
C -0.405899  0.279058  -0.565517  0.538325  -1.45634     -0.939812  
C -1.75555   0.805647  -0.751668  0.600906   1.51833      0.887013  
C -2.63983   0.695155  -1.83525   0.610381  -0.240879     0.0813042 
C -3.82066   1.41181   -1.86897   0.261584  -0.161294     0.19321   
C -4.15347   2.24237   -0.808669  0.0436839  0.132808     0.0376573 
N -5.36552   3.00907   -0.857879 -0.24149    0.130473     0.181898  
O -5.97946   3.17865    0.179045  0.283836  -0.0570118   -0.00437406
O -5.7144    3.45334   -1.93153   0.0633467 -0.141866    -0.19028   
C -3.29535   2.37159    0.2801   -0.311542  -0.177134     0.00260488
C -2.13231   1.6432     0.302548 -0.234406   0.42943      0.368635  
C  2.74679  -0.0166088 -0.581391  0.45386   -0.417655     0.162885  
C  3.97619  -0.629096  -0.568649  0.303825   0.227561    -0.00157415
H  7.06217  -1.07281    1.96694   0.29723    0.156721     0.0428706 
H  7.05231  -2.85648    1.87944  -0.214862   0.254602    -0.0982923 
H  5.71556  -1.97137    2.66829   0.44186   -0.10547     -0.0353212 
H  5.65027  -2.12239   -1.43297   0.159244  -0.0165541   -0.167326  
H  7.29969  -1.88924   -0.795675 -0.157034  -0.0388643    0.123512  
H  6.40808  -3.42924   -0.57143   0.247581  -0.0312901    0.133475  
H  3.90746  -1.75752    2.61462  -0.0665615  0.0789995   -0.0413019 
H  1.79128  -0.638269   2.59776  -0.0121134  0.000365968 -0.0563667 
H  0.600197  1.55111    0.771001 -0.563855   0.542843     0.0859244 
H -0.326122 -0.609868  -1.17788   0.552076  -0.428519    -0.0109137 
H -2.37742   0.0721582 -2.67619   0.022176  -0.0722993   -0.0348619 
H -4.49071   1.32698   -2.70215  -0.117358  -0.009333    -0.196225  
H -3.55482   3.03486    1.08288  -0.103149   0.122266     0.166582  
H -1.45954   1.73616    1.14831  -0.214753   0.0363512   -0.121803  
H  2.41394   0.464618  -1.48442  -0.0390788  0.0342282   -0.128438  
H  4.60583  -0.553658  -1.44251  -0.118587   0.0301605   -0.0601934 
36
Energy=-232.965447754 Properties=species:S:1:pos:R:3:forces:R:3
C -6.27358  -1.97165     1.60111    0.62386    -0.178893   0.00246939
N -5.74578  -1.73534     0.285189  -1.221      -0.841359  -0.959443  
C -6.7103   -1.64086    -0.835088  -0.146471   -0.826919   1.07546   
C -4.4164   -1.34834     0.071573   0.350623    0.397759   0.135715  
C -4.05758  -0.00120395  0.0660262 -0.612049   -0.285867  -0.823123  
C -2.76508   0.399083   -0.159134  -0.167068    1.87339    0.18062   
C -1.73346  -0.48371    -0.323218   0.150253   -1.93386    0.0420789 
C -0.340826 -0.178437   -0.460301   0.0750947   0.244643   0.234253  
C  0.172083  1.04436    -0.280802  -0.0764558  -0.127644  -0.397867  
C  1.54615   1.41974    -0.297029   1.16783     0.438829  -0.0449241 
C  2.53004   0.721927   -1.04015   -0.970852    0.38713    0.51873   
C  3.85069   1.0578     -0.942221   0.00616203  1.00958    1.12383   
C  4.25629   2.10333    -0.0741649 -0.965432   -0.337719   0.0450686 
N  5.6383    2.41071     0.146003  -1.16689     0.671383   0.390597  
O  6.47911   1.64347    -0.242589   0.498565   -0.226248  -0.205058  
O  5.82201   3.45331     0.755789   0.694135   -0.244869  -0.160874  
C  3.28346   2.8588      0.627807   0.373386    0.0165556 -0.762572  
C  1.95621   2.55175     0.44317   -0.806612    0.182589   0.328728  
C -2.08322  -1.86213    -0.2749     0.650631    0.548737  -0.125177  
C -3.36491  -2.26303    -0.10466   -1.61208    -1.06639    0.858862  
H -5.45119  -2.32496     2.23436   -0.233918   -0.288659  -0.0417994 
H -7.12979  -2.68146     1.62061    0.688385    0.469151  -0.147232  
H -6.54467  -1.0078      1.99166   -0.740421    0.517954   0.708642  
H -6.44272  -2.43295    -1.51156   -0.247776   -0.905725  -0.421025  
H -7.81601  -1.75919    -0.543838   1.86172     0.394831  -0.140871  
H -6.51942  -0.781761   -1.42337   -0.245627    1.38975   -0.226673  
H -4.83869   0.7356      0.0649741 -0.171877    0.213899   0.359051  
H -2.58065   1.48948    -0.152568  -0.00570541 -0.6813    -0.0822766 
H  0.29891  -1.02873    -0.56172    0.332531   -0.302742  -0.196984  
H -0.511142  1.83517    -0.107593  -0.459487    0.682974   0.279261  
H  2.16061  -0.0371835  -1.70666    0.266212   -0.221058  -0.0635853 
H  4.57296   0.515041   -1.48049    0.809046   -0.379984  -0.504538  
H  3.56074   3.73781     1.21934    0.0701777  -0.584107  -0.249689  
H  1.17863   3.19738     0.916731   0.703177   -0.720059  -0.319657  
H -1.33455  -2.63393    -0.355339   0.258146    0.120254  -0.115998  
H -3.62301  -3.33097     0.0140179  0.269795    0.59401   -0.294003  
36
Energy=-232.422391068 Properties=species:S:1:pos:R:3:forces:R:3
C -4.58097   -4.28099  -1.15909    0.190511   0.317854   0.550964 
N -3.1498    -4.24725  -1.28859    0.22233   -2.10804   -0.350234 
C -2.51359   -5.32452  -2.08167   -0.876762  -0.143316   0.905801 
C -2.3906    -3.1272   -0.925569   0.0507845  0.60786   -0.142988 
C -2.14448   -2.10492  -1.84095    0.448105  -1.09504   -0.252258 
C -1.3887    -1.00889  -1.51082   -0.191098   1.04714   -1.47832  
C -0.885556  -0.806152 -0.25534   -0.940091  -0.437262   0.864335 
C -0.321034   0.434751  0.216108   0.710877   0.345833   0.708306 
C -0.732333   1.69352   0.0241578 -1.3866     0.616313   0.300819 
C -0.453641   2.96905   0.691168   2.00019   -0.675285   0.29545  
C -0.620784   4.23944   0.0866985 -0.344699  -1.4233     0.401503 
C  0.0409247  5.33498   0.564684   0.821512  -0.477774   1.26712  
C  0.924132   5.2077    1.66691    0.184212  -1.58285    0.336557 
N  1.75278    6.27345   2.14929   -1.43338    0.374195  -1.28106  
O  2.51865    6.09988   3.0603     0.233595  -0.0598529  0.163733 
O  1.54275    7.32108   1.55686    0.652864   0.50602    0.389763 
C  1.05573    3.96099   2.32895   -0.692663   0.599781   0.130495 
C  0.311959   2.89681   1.87697    0.0977106 -0.740347   0.311371 
C -1.16926   -1.82353   0.698165   0.767335   0.986585  -0.0881991
C -1.87063   -2.93229   0.364778  -1.45399   -1.50578    0.0178162
H -4.83015   -3.90811  -0.158574  -0.221881  -0.325686   0.0811558
H -5.02498   -5.28539  -1.33613    0.53803    0.790569   0.176415 
H -4.96564   -3.5477   -1.84417   -0.893035   0.246153  -0.664441 
H -1.76968   -5.75579  -1.43575    0.309458  -0.804325   0.554755 
H -3.21987   -6.15686  -2.44197    0.885195   1.63197    0.545747 
H -1.91668   -4.91512  -2.85411    0.117801   0.431125  -1.40401  
H -2.40629   -2.26633  -2.86975   -0.37988    0.115299  -0.213585 
H -1.24237   -0.255569 -2.30714    0.0690029 -0.332167   0.603311 
H  0.487122   0.220591  0.882118   0.568453   0.26386    0.552847 
H -1.58724    1.83581  -0.584998  -0.743907  -0.190941  -1.07245  
H -1.3282     4.2821   -0.722443   0.139242   0.275215  -0.307864 
H -0.0732258  6.26685   0.0907893 -0.0395768  0.944102  -0.328393 
H  1.6465     3.86081   3.24569   -0.125532   0.242315  -0.56177  
H  0.336448   1.93677   2.44572    0.0852606  0.863318  -0.674219 
H -0.848723  -1.73601   1.72396    0.199796   0.249441   0.0460785
H -2.15933   -3.68088   1.12469    0.430821   0.447007  -0.384552 
36
Energy=-231.406848755 Properties=species:S:1:pos:R:3:forces:R:3
C -2.50539    5.01217   2.15928    0.226121 -0.232364   -0.461085 
N -3.15765    4.35878   1.05691   -0.908478  0.726391    0.0872548
C -4.25385    5.05972   0.348918   0.234179 -0.0124653   1.46808  
C -2.62382    3.1919    0.494705   0.408763 -0.361094   -0.399504 
C -1.70955    3.25959  -0.555579  -1.31759   0.321258   -0.283829 
C -1.18913    2.12875  -1.13163    1.36384   0.121481   -1.46581  
C -1.47071    0.86928  -0.678927   0.66907  -1.26904     4.10504  
C -0.704245  -0.420178 -0.738432  -1.04079   0.63328    -2.04842  
C -0.246753  -1.3751    0.0797049 -2.66529   1.45476    -1.02131  
C -0.0481148 -2.73975  -0.396028   2.12402  -0.923721   -0.106058 
C -0.903468  -3.8377   -0.660711   0.410179  2.13252     0.342655 
C -0.392371  -5.08201  -0.899515   1.89624  -0.00915457  0.0467028
C  1.00946   -5.29381  -0.865214   0.1263    1.44827     1.01668  
N  1.60744   -6.5927   -0.96476   -1.02097   0.0459938  -1.13325  
O  2.41899   -6.96123  -0.15717    0.133447  0.0814692   0.0683157
O  1.21063   -7.21109  -1.94084    0.309608 -0.47153     0.342973 
C  1.88691   -4.19775  -0.668699  -0.301291 -0.724966   -0.61254  
C  1.34532   -2.94347  -0.51571    0.293701  0.274696    0.123797 
C -2.36907    0.792415  0.42188    0.182623 -0.111175   -0.376122 
C -2.92616    1.9019    0.96143   -0.891805  1.42782     1.31181  
H -1.42808    5.03628   1.95679    0.132191 -0.194443    0.404652 
H -2.71737    4.56693   3.15635    0.101653  0.189121   -0.516313 
H -2.83282    6.03409   2.10027   -0.163504  0.485829    0.532123 
H -5.12682    4.44909   0.496172  -0.956618 -0.0872595   0.434494 
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H -4.12343    4.99939  -0.699851   0.594322  0.540569   -1.16913  
H -1.54747    4.20839  -1.03153    0.331097  0.283578    0.0791192
H -0.477858   2.28463  -1.96398   -0.29445  -0.287621    0.48969  
H -0.81576   -0.606095 -1.78512    0.624404 -1.19088    -0.925221 
H -0.232899  -1.15838   1.11654    0.2895   -0.161495    0.860982 
H -1.95378   -3.61061  -0.707931  -0.227472 -0.300361    0.147819 
H -1.03988   -5.893    -1.06986   -0.514812 -0.825706   -0.217537 
H  2.97316   -4.31513  -0.744608  -0.546826 -0.18356     0.152185 
H  2.02682   -2.06175  -0.453403  -0.666466 -0.855991    0.100701 
H -2.62249   -0.153078  0.874078   0.142331 -0.193917   -0.164938 
H -3.55842    1.84674   1.86609    0.21803  -0.125823   -0.658831 
36
Energy=-231.851106537 Properties=species:S:1:pos:R:3:forces:R:3
C -6.99359  -0.833599   0.231413   0.223842  -0.027564  -0.568373 
N -6.08378   0.235014  -0.0805141 -0.793241   1.8218     0.110918 
C -6.6202    1.61366   -0.160944  -0.926875  -1.34815    0.107739 
C -4.69361   0.0711863 -0.0234396  0.631998  -0.249649   0.545527 
C -3.99956   0.27463    1.16839   -0.601417   0.691964  -0.65592  
C -2.63674   0.136959   1.24089    1.50719    0.097468   1.59045  
C -1.87553  -0.272672   0.181054  -0.625199  -0.771849  -3.41401  
C -0.484797 -0.614693  -0.195439   1.06951    0.965584   2.82081  
C  0.452292  0.317558  -0.403499  -1.09162    0.186794  -0.0996688
C  1.87812   0.261935  -0.33915    1.95337   -0.935701  -0.2541   
C  2.59734  -0.650986  -1.14938   -0.766      0.792635   0.717961 
C  3.93825  -0.841128  -0.969473   0.675924   0.769161   1.4104   
C  4.62606  -0.136209   0.0509052 -1.22378    0.997492   0.2691   
N  6.00428  -0.355144   0.37895   -0.539257  -1.3358    -0.84022  
O  6.75392   0.573904   0.525628   0.037872   0.196342   0.276937 
O  6.2887   -1.54226    0.428431   0.552079   0.286765   0.160042 
C  3.94113   0.830871   0.829064   0.547823  -0.0769028 -0.955397 
C  2.61125   1.06082    0.567377  -1.23247    0.415317   0.224757 
C -2.58131  -0.525553  -1.02834   -0.0593038  0.10568    0.386948 
C -3.91927  -0.341688  -1.12038   -2.26646   -0.403318  -0.490235 
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H -7.5344    1.81504    0.506222   1.46671   -0.398082  -0.694219 
H -5.85571   2.33854   -0.0577161  0.779444   0.57513    0.856621 
H -4.5233    0.7151     1.99585   -0.161852  -0.222652   0.331817 
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H -0.215336 -1.59424    0.136882   0.352321  -0.621831  -0.165285 
H  0.119041  1.29106   -0.655336  -0.587824   1.05387    0.152697 
H  2.03114  -1.13062   -1.92806    0.162667  -0.319311  -0.0526579
H  4.45464  -1.5403    -1.5615     0.649661  -0.590626  -0.538384 
H  4.4709    1.4643     1.5485    -0.127559  -0.492526  -0.331633 
H  2.08568   1.88323    1.10883    0.376191  -0.897004  -0.386926 
H -2.07461  -0.889155  -1.90795    0.247089   0.0385544  0.0253727
H -4.47642  -0.61594   -2.03448    0.461187   0.329031   0.401238 
36
Energy=-232.584878627 Properties=species:S:1:pos:R:3:forces:R:3
C -3.15481   -3.26301   -4.39479   0.536539  -0.226122   0.247122 
N -2.25874   -2.14491   -4.27747   0.0372333  0.738408  -1.88455  
C -1.96807   -1.36279   -5.50145  -0.333611  -1.38822    0.0160692
C -1.89052   -1.61035   -3.03597  -0.29976    0.308284   0.576031 
C -2.66462   -0.624466  -2.42576   0.519631   0.0996782 -0.907898 
C -2.31175   -0.0754949 -1.21928  -1.06367    1.46688    0.867908 
C -1.22702   -0.49798   -0.501401  2.14528   -1.96351   -0.559439 
C -0.622045  -0.12355    0.760692 -1.68017    1.02908    0.498902 
C -0.648278   1.15211    1.16382   0.29114   -0.233179  -0.100057 
C -0.368819   1.65825    2.46573   0.555259   0.661054   1.1818   
C  0.514303   1.01812    3.36989  -0.702207   0.408669  -0.902973 
C  0.670538   1.48414    4.64463  -0.985422   1.18144    0.230865 
C -0.0699493  2.61017    5.0861   -1.25592    0.163812  -1.10615  
N -0.0663223  3.07835    6.44104   1.52603   -0.927111  -0.635376 
O -0.958764   3.76613    6.86189  -0.21582    0.127567   0.0417855
O  0.932889   2.72134    7.04662  -0.239721   0.271931   0.764522 
C -0.908493   3.30639    4.17945   0.719854  -0.118232   0.224033 
C -0.979646   2.86359    2.87991  -0.464111   0.105356  -0.864691 
C -0.4556    -1.53527   -1.0961   -0.299463   0.185055   0.346536 
C -0.769106  -2.04519   -2.31023  -0.41292   -1.51858   -1.58267  
H -2.55465   -4.16635   -4.23366  -0.21236   -0.420207  -0.385038 
H -3.70173   -3.31074   -5.36221   0.514625   0.189232   0.766788 
H -3.82708   -3.2104    -3.55794  -0.848262  -0.107711   0.258063 
H -0.953202  -1.60654   -5.76077   0.66209   -0.451486  -0.716333 
H -2.64658   -1.59424   -6.40005   0.77803    0.362373   1.61971  
H -1.89278   -0.329139  -5.28588  -0.662005   1.20051    0.189414 
H -3.4525    -0.168224  -2.99507  -0.438125  -0.123741   0.02544  
H -2.98475    0.705885  -0.819856  0.522448  -0.385318  -0.0525877
H -0.448642  -0.913094   1.46005   0.399837  -0.341752   0.114077 
H -0.902851   1.88312    0.440628 -0.432616   0.613561  -0.550011 
H  1.07395    0.191361   2.9696    0.0921027 -0.199893   0.2923   
H  1.31058    0.984307   5.31284   0.613421  -0.330665   0.747677 
H -1.40675    4.23932    4.46378   0.230426  -0.568344   0.0927838
H -1.56234    3.45678    2.13536   0.438928  -0.657318   0.685292 
H  0.395721  -1.9617    -0.590061  0.0681817  0.19099    0.202028 
H -0.218334  -2.90484   -2.73314  -0.104886   0.657506   0.258628 
36
Energy=-232.608240542 Properties=species:S:1:pos:R:3:forces:R:3
C -1.88413    2.25628  -5.06506  -0.491092   -0.0821328 -0.245937  
N -2.92194    2.15393  -4.07387  -0.822147    0.720803   0.457159  
C -4.33135    2.41503  -4.45352   1.07447     0.163435   1.28958   
C -2.63039    1.61132  -2.8156    0.0740124  -0.514732   0.563245  
C -2.73088    0.239322 -2.58959  -1.00922     0.625207  -0.279286  
C -2.46735   -0.309472 -1.36042  -0.0392252  -1.79993   -0.307477  
C -2.02479    0.429448 -0.298048  1.18575     1.12782   -0.59189   
C -1.45565   -0.121878  0.911426 -0.484845    0.439185   0.399004  
C -0.520268  -1.06109   1.09433  -1.09586     0.782306  -0.140036  
C -0.0160918 -1.45066   2.37163   0.679844   -0.989535   0.718515  
C -0.445037  -0.962842  3.63069   0.0587627  -0.336938  -1.36485   
C  0.166905  -1.3664    4.7836    1.23259    -1.03125   -0.393183  
C  1.25911   -2.26942   4.73072   0.39397     0.429322  -1.59997   
N  2.03753   -2.62562   5.88044  -1.55675    -0.0864074  0.355731  
O  3.23926   -2.58868   5.8473    0.167584   -0.0544335 -0.120743  
O  1.33983   -2.97141   6.82184   0.566331    0.0617543  0.363208  
C  1.66209   -2.82182   3.48881  -0.396846   -0.0323389  0.735661  
C  0.97178   -2.46129   2.35592   0.129123   -0.0229187 -0.761204  
C -1.87674    1.82515  -0.532173 -0.0318796  -0.737046   0.956844  
C -2.18461    2.38027  -1.72778   0.101133    1.07704   -1.71555   
H -2.15614    1.58264  -5.88627   0.469702   -0.295613  -0.182019  
H -0.847169   2.06228  -4.71238  -1.021       0.111684   0.00157308
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H -4.90123    1.80896  -3.77196  -0.515343    0.0906851  0.697606  
H -4.71299    3.4978   -4.39545   0.919032   -1.31544   -0.189384  
H -4.53487    1.94596  -5.38041  -0.052647    0.134514  -1.40121   
H -3.19006   -0.370601 -3.34468   0.200189   -0.221861  -0.330617  
H -2.58287   -1.40619  -1.27749   0.106636    0.651463   0.187591  
H -1.84048    0.433235  1.73986  -0.00342466  0.120925   0.791342  
H -0.120937  -1.52168   0.227973  0.368528   -0.524939  -0.520536  
H -1.29844   -0.30839   3.6118    0.0630364   0.200524   0.371234  
H -0.145536  -0.977068  5.70923  -0.227822    0.25286    0.955303  
H  2.42986   -3.60082   3.43257  -0.259951    0.502527   0.214553  
H  1.21893   -2.95917   1.38805  -0.161173    0.575763   0.884936  
H -1.49731    2.48488   0.23167   0.0466015  -0.159673   0.288413  
H -1.99214    3.44897  -1.93281  -0.257244   -0.596805   0.345471  
36
Energy=-231.865682626 Properties=species:S:1:pos:R:3:forces:R:3
C -5.42977  -3.44028    1.2724     0.518549  -0.0430209  -0.346873 
N -5.44034  -2.27032    0.437342  -1.73614    0.00388869 -0.893062 
C -6.73767  -1.83818   -0.132409   0.242835  -1.34224     0.532328 
C -4.35269  -1.3902     0.366213   0.382713   0.333942    0.421543 
C -4.23745  -0.324845   1.25802   -0.923336   0.122146   -0.960804 
C -3.18999   0.558419   1.19363    0.297455   1.61305     1.35724  
C -2.15795   0.421221   0.306744   2.91577   -3.70364    -1.17688  
C -0.708441  0.837302   0.306653  -1.7688     2.47109     0.0954793
C  0.489777  0.352059  -0.0387882 -1.54458   -0.817095    0.379622 
C  1.71917   1.03976   -0.256644   1.19848    1.13971    -0.0308617
C  2.14728   2.08419    0.599549  -0.514329  -0.905565   -0.650561 
C  3.25693   2.82348    0.30176    0.568093  -0.400338   -1.41683  
C  3.98634   2.56456   -0.886555  -0.831198  -1.15726    -0.847689 
N  5.08327   3.36919   -1.3388    -0.709293   0.310595    1.79693  
O  5.71727   3.0613    -2.31341    0.0760925 -0.00984309 -0.276911 
O  5.28395   4.325     -0.60481    0.64346    0.377004   -0.511622 
C  3.61578   1.48195   -1.72354    0.385432   0.0902287   0.765624 
C  2.54523   0.703165  -1.35292   -0.747442  -0.828584   -0.22599  
C -2.2447   -0.689276  -0.57869   -0.198977   0.203616    0.0559607
C -3.3016   -1.53473   -0.554485  -1.2297    -1.78706    -0.162639 
H -4.54066  -4.02384    1.00573   -0.209952  -0.372299   -0.0486038
H -6.35283  -4.05634    1.19668    0.759414   0.62936    -0.0898781
H -5.2593   -3.09774    2.27671   -0.221989  -0.202251    1.05279  
H -6.71322  -2.14942   -1.16156   -0.415813  -0.627321   -0.760983 
H -7.66518  -2.29375    0.371189   1.55465    0.791625   -0.45564  
H -6.78458  -0.784908  -0.227162  -0.23641    1.17083     0.629397 
H -5.0742   -0.0952726  1.89061   -0.0472329 -0.114025    0.414596 
H -3.19046   1.37565    1.93871    0.217019  -0.413126   -0.417153 
H -0.868513  1.89135    0.383488   1.15442    1.25317     0.371175 
H  0.566567 -0.695579  -0.175678   0.0018939 -1.06741    -0.299523 
H  1.57607   2.21197    1.50196    0.0224983  0.341642    0.0845989
H  3.54891   3.61202    0.933387   0.445948   0.742223    0.533415 
H  4.224     1.19403   -2.58762   -0.262151   0.395498    0.41006  
H  2.30154  -0.205807  -1.95303    0.0774206  0.911546    0.48084  
H -1.46123  -0.903799  -1.28779    0.104666   0.220815    0.0220955
H -3.3281   -2.44126   -1.18592    0.0305264  0.669103    0.168814 
36
Energy=-232.096386076 Properties=species:S:1:pos:R:3:forces:R:3
C -4.43947  -1.88892   4.01843   -0.668968  -0.170558  -0.121434 
N -4.92247  -1.4636    2.73154   -1.45832   -0.225825  -0.179359 
C -6.38193  -1.3256    2.50589    1.37841    0.10728   -1.02407  
C -4.02802  -0.966846  1.77453    0.507623   0.486323  -0.391644 
C -3.68482   0.384182  1.75211   -1.22567   -0.394189  -0.20245  
C -2.82517   0.893556  0.812423   0.319088   1.66589    0.404834 
C -2.19478   0.112425 -0.116521   0.735203  -1.49574    1.31502  
C -1.01343   0.495684 -0.880191  -0.35793   -0.174424  -0.743821 
C  0.252468  0.787147 -0.559158  -2.13836   -1.58183   -0.751819 
C  1.26163   0.909536 -1.58699    1.43469    1.50057   -0.185623 
C  1.60671   0.103447 -2.69979   -1.23271    0.652338   1.45471  
C  2.70438   0.392228 -3.46024    0.865132   1.48954    0.626282 
C  3.52766   1.49862  -3.12969   -0.598375  -0.104284   1.63929  
N  4.76772   1.77699  -3.79253   -1.02062   -0.253788  -1.11756  
O  5.77642   1.95706  -3.16267    0.0366247  0.0967741  0.145419 
O  4.64296   1.82343  -5.00697    0.657685  -0.02207    0.0559537
C  3.16478   2.35764  -2.06184    0.1301    -0.122138  -0.906461 
C  2.00832   2.08947  -1.36856    0.0119878  0.180871   0.499019 
C -2.50515  -1.27556  -0.0729825  0.595696   0.808734  -0.743322 
C -3.39212  -1.7763    0.818621  -0.989622  -1.10532    1.43486  
H -5.33125  -2.0716    4.6296     0.344248   0.253119   0.200509 
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H -4.00238  -2.85616   3.84981    0.826716  -0.605894   0.430831 
H -6.46986  -0.379489  2.00214   -0.382679   0.402934  -0.88332  
H -6.91364  -2.13007   1.88017    1.00903    0.773342   0.995652 
H -6.86154  -1.12395   3.42778   -0.575188  -0.52349    1.00312  
H -4.23941   1.06259   2.37277    0.106361   0.142577   0.422638 
H -2.62089   1.97885   0.871025   0.0296392 -0.646991  -0.213577 
H -1.30871   0.400883 -1.90312    0.447382   0.111893  -1.00557  
H  0.502408  0.789829  0.470261   0.524265   0.351503   0.605118 
H  0.92748  -0.700236 -2.92274    0.193768  -0.320258  -0.136261 
H  2.96291  -0.229157 -4.26835    0.322311  -0.491852  -0.809585 
H  3.7222    3.27718  -1.85401   -0.0542908 -0.568194  -0.171577 
H  1.66386   2.80924  -0.588158   0.395308  -0.77983   -0.646775 
H -2.02985  -1.97775  -0.739077   0.212579   0.156696  -0.20901  
H -3.57023  -2.86353   0.904688   0.0570019  0.662507  -0.330413 
36
Energy=-231.905115148 Properties=species:S:1:pos:R:3:forces:R:3
C -6.57446   2.0742    0.943101  -0.0171261  0.890723   -0.290134 
N -5.4527    2.45507   0.126421   1.44833   -0.0495009  -1.19048  
C -5.39188   3.75482  -0.587937   0.859544  -0.363059    1.54078  
C -4.27888   1.69097   0.157548   0.750997  -0.450009    0.332144 
C -3.28197   1.95253   1.09634   -0.465734   0.598272   -0.847438 
C -2.11789   1.22788   1.13183    1.74012   -0.0435494   1.29679  
C -1.88138   0.16398   0.305598  -1.71684   -1.49651    -2.54964  
C -0.878688 -0.885202  0.0258556  1.32485    1.56218     2.28715  
C  0.290028 -0.610905 -0.565228  -0.74463   -0.496577    0.210648 
C  1.46912  -1.40644  -0.468465   1.17762   -0.760905   -0.825934 
C  1.52535  -2.72018   0.0588962 -0.408259   1.25584    -0.456904 
C  2.718    -3.3753    0.181209   1.23914    1.01524    -0.520922 
C  3.92383  -2.73522  -0.202767  -1.07683    0.801726   -0.464777 
N  5.21252  -3.3318   -0.0102326 -0.192496   0.561893    0.915706 
O  5.45749  -4.39     -0.526775   0.148744  -0.299536   -0.102153 
O  5.94149  -2.69162   0.732317   0.134082  -0.392556   -0.48515  
C  3.88498  -1.44754  -0.794603   0.13506   -0.919289    0.0393061
C  2.66179  -0.848802 -0.982348  -0.390086   0.764285   -0.0927988
C -2.9128   -0.138306 -0.626874   0.123395   0.170793    0.299624 
C -4.04158   0.605139 -0.701525  -2.15708    0.537444   -0.133638 
H -6.99337   3.00261   1.34898   -0.0390116 -0.133289    0.478085 
H -6.3708    1.3377    1.75143    0.194506   0.636094   -0.764182 
H -7.30534   1.70915   0.244832  -0.897659  -0.724318   -0.0149298
H -5.58562   4.45237   0.207371   0.328468   1.15169     0.486954 
H -4.39953   4.03654  -1.09519   -1.54531   -1.00826     0.79729  
H -6.23732   3.89635  -1.20904   -0.582505  -0.320234   -1.28694  
H -3.35638   2.8477    1.68469   -0.147712   0.00283523  0.404443 
H -1.38387   1.51577   1.90731   -0.22423   -0.281204   -0.531947 
H -0.973643 -1.72153   0.684703  -0.117869  -0.628295    0.0359105
H  0.343675  0.27482  -1.14384    0.24604    0.763355   -0.300976 
H  0.577397 -3.16726   0.300701   0.116029  -0.292336    0.251693 
H  2.74781  -4.3406    0.597506   0.148228  -0.95827     0.312008 
H  4.78807  -0.976731 -1.19738   -0.332091  -0.33674     0.366655 
H  2.61101   0.122182 -1.5304     0.0372097 -0.860509    0.629104 
H -2.83609  -0.981772 -1.29421    0.254665  -0.0949185  -0.010304 
H -4.87516   0.320522 -1.36886    0.648442   0.197499    0.184941 
36
Energy=-231.697917854 Properties=species:S:1:pos:R:3:forces:R:3
C -5.25348  -1.3111       4.00048   0.089473   -0.196054   -0.570725 
N -4.75199  -0.141283     3.33248  -1.99766     1.57271     0.389467 
C -5.18987   1.17047      3.86468  -0.322289   -0.693286   -1.19472  
C -3.71914  -0.202273     2.38793   0.64194    -0.197156   -0.14052  
C -2.38487  -0.119016     2.78333  -0.936807    0.712987    0.10978  
C -1.35986  -0.158567     1.87269   2.20427    -0.0159351   0.0783886
C -1.5644   -0.350302     0.534068 -2.99504    -0.320517   -2.14687  
C -0.837353 -0.521567    -0.743801  3.13704     0.780435    1.34317  
C -0.253602  0.501945    -1.37797  -0.461179    0.205961    0.976761 
C  0.876387  0.650046    -2.26204   1.03996    -1.39607    -1.66052  
C  0.670665  0.726572    -3.66169   0.0368667   0.198564    1.29173  
C  1.71059   0.562474    -4.53243   1.31869    -0.216889    0.82907  
C  3.01335   0.29205     -4.04167  -0.832421    0.0873354   0.727906 
N  4.10906   0.00394483  -4.91879  -0.054111   -0.136349    1.29806  
O  3.92254  -0.000306937 -6.10699   0.0946219   0.0331229  -0.527022 
O  5.15487  -0.24743     -4.33941   0.129707    0.0176033  -0.76753  
C  3.25526   0.277343    -2.64483  -0.0135166   0.746732   -0.773857 
C  2.20482   0.530078    -1.79474  -0.586145   -0.102725    1.05813  
C -2.92147  -0.480713     0.126533  0.18688     0.0338568   0.376239 
C -3.94008  -0.39083      1.01353  -1.97472    -0.49529     1.11047  
H -5.49964  -2.04934      3.22809  -0.391039   -0.103633    0.145676 
H -6.12669  -1.11312      4.6605    0.750123    0.0174146  -0.640244 
H -4.42706  -1.729        4.54584   0.262884   -0.556996    0.920302 
H -4.92188   1.88489      3.10678  -0.322394    0.488886   -0.658716 
H -6.30858   1.28447      4.10324   1.6824     -0.598767   -0.323322 
H -4.55756   1.45707      4.66381   0.212264    0.160695    1.5598   
H -2.16907   0.155223     3.79883   0.119949   -0.281935    0.305007 
H -0.335869 -0.076824     2.28228  -0.469753    0.00260156 -0.425518 
H -0.467109 -1.51758     -0.85968   0.107074   -0.544604   -0.455247 
H -0.614684  1.47423     -1.16241  -0.616414    0.996344    0.628127 
H -0.329953  0.967691    -3.97409  -0.0797181  -0.218898   -0.333263 
H  1.539     0.596982    -5.56942   0.00780699  0.037214   -1.03025  
H  4.26877   0.178051    -2.24184  -0.496762   -0.0940173  -0.390122 
H  2.40091   0.613005    -0.699107 -0.288475   -0.285818   -0.988911 
H -3.18227  -0.672943    -0.901908  0.202352    0.0504696  -0.143445 
H -4.98651  -0.573245     0.708713  0.614126    0.312004    0.022706 
36
Energy=-233.00661824 Properties=species:S:1:pos:R:3:forces:R:3
C -1.17221    0.619604   -5.59693  -0.37976   -0.231842   -0.226159 
N -1.3728     1.64361    -4.59321   0.127576   0.675834   -0.219037 
C -2.29397    2.70844    -4.94408  -0.710937  -0.420045   -0.438637 
C -1.14757    1.40079    -3.25576  -0.594279  -0.271499   -0.113925 
C -2.22766    1.41159    -2.34797   0.442866   0.795506    0.0623994
C -2.02421    1.01197    -1.05556   0.0394387  0.465763    0.231921 
C -0.780271   0.581637   -0.593079  0.0675545 -0.59642    -0.170572 
C -0.511393   0.00904275  0.699693 -0.137502  -0.179458    0.634195 
C -1.31503   -0.787555    1.4371    0.283031   0.512983   -0.0461042
C -1.1735    -1.15413     2.83272  -0.0605586 -0.32139    -1.36215  
C -0.200334  -0.579314    3.63005  -0.0363757  0.197107    1.00821  
C -0.128958  -0.8921      4.97695  -0.381873  -0.33352    -0.264139 
C -0.977008  -1.86175     5.5154    0.438627   0.732502   -0.470873 
N -0.96138   -2.1637      6.90274  -0.335892  -0.00675252  0.420342 
O -0.0543423 -1.77274     7.61304   0.194768   0.113117   -0.432266 
O -1.91997   -2.77925     7.3332   -0.112788  -0.235195    0.0459817
C -1.91889   -2.44175     4.67462  -0.733108  -1.09854     2.02254  
C -2.0503    -2.10047     3.38304   0.367011   0.0752347  -0.849793 
C  0.285496   0.663746   -1.4791    0.595342   0.00672842 -0.0592515
C  0.122771   1.1129     -2.77132   0.728759  -0.84011    -0.46612  
H -0.949851  -0.31232    -5.06837   0.235041   0.0934125  -0.319627 
H -0.488895   0.73868    -6.50077  -0.302584   0.487028    1.47547  
H -2.17243    0.541949   -6.01433  -0.222779  -0.593751   -0.530828 
H -1.7043     3.34283    -5.54679   0.452073   1.10693    -1.10763  
H -3.21203    2.42945    -5.56605   0.972041  -0.129487    0.919992 
H -2.60295    3.31926    -4.09816  -0.0172185 -0.381425    0.11824  
H -3.1733     1.89516    -2.58838   0.20242   -0.533377   -0.18632  
H -2.81251    1.21886    -0.372982 -0.525027  -0.425136    0.593365 
H  0.475774   0.186739    1.07309   0.422962   0.385431    0.202979 
H -2.15367   -1.16869     0.918737 -1.07842   -0.22063    -0.123275 
H  0.427144   0.191038    3.23132   0.223625   0.126242   -0.0530333
H  0.508157  -0.377341    5.64588   0.71628    0.334938    0.362551 
H -2.59875   -3.15888     5.14969   0.246069   0.146174   -0.305112 
H -2.76652   -2.64784     2.80585  -0.24557    0.196954   -0.44368  
H  1.2641     0.339414   -1.12419  -0.165208   0.222055   -0.196085 
H  1.00317    1.10216    -3.43803  -0.715607   0.144645    0.286445 
36
Energy=-230.553775476 Properties=species:S:1:pos:R:3:forces:R:3
C -5.93862   2.60148  -0.555387  -0.656579   0.90251   -0.786539 
N -4.74511   3.3275   -0.163313   1.05282   -0.276941  -0.0710305
C -4.91534   4.5837    0.543095  -0.823601  -0.681528   0.835741 
C -3.5767    2.6318    0.0586682  0.173358  -0.358345   0.815931 
C -3.0669    2.51438   1.36905    0.6872     0.93849   -0.687299 
C -2.00066   1.69037   1.60474    0.804847  -0.223655   0.0925257
C -1.39304   0.946053  0.593181  -1.50838   -4.6759    -0.765742 
C -0.983186 -0.725041  0.528401   2.88788    4.16999    1.50416  
C  0.216634 -0.802974 -0.0868419 -0.802722  -0.0160109  0.451214 
C  1.21009  -1.86204  -0.151547  -0.729577  -0.401128  -0.443634 
C  1.66651  -2.44234   1.01813   -0.0142814 -0.700391  -0.0997498
C  2.4889   -3.55513   0.968944   0.136971  -0.113741  -0.805327 
C  2.93929  -4.0378   -0.261311  -1.44488    0.54092    0.848734 
N  3.71457  -5.22547  -0.335479   1.11125   -0.928076  -0.499906 
O  3.22175  -6.32697  -0.180785  -0.332901   0.760087   0.218358 
O  4.88768  -5.05965  -0.617285  -0.030359   0.114656   0.0435653
C  2.48601  -3.40682  -1.41321    1.6389    -1.98038   -0.943255 
C  1.63259  -2.37098  -1.38833   -0.237533   1.27281    0.510444 
C -1.85432   1.14531  -0.701092  -0.0294838  0.304888  -0.558236 
C -2.89131   2.00917  -0.977628  -0.329384  -0.193599  -0.834937 
H -6.56219   2.41562   0.32434   -0.0397889 -0.366281  -0.0316791
H -5.94359   1.69591  -1.24672    0.974264   1.0985     1.25439  
H -6.40006   3.39562  -1.13601   -1.06967   -0.131194  -0.353357 
H -5.54912   5.12837  -0.101174  -1.02338    1.01723   -0.602397 
H -5.44212   4.53948   1.55703    0.659266  -0.235486  -0.911662 
H -4.01082   5.18212   0.631908   0.231481  -0.597848   0.0649731
H -3.37395   3.19006   2.16594   -0.256893  -0.398743  -0.263778 
H -1.53975   1.78385   2.55814    0.138737  -0.587938   0.809107 
H -1.18386  -1.43957   1.29955   -0.923082   0.0524421 -0.0362323
H  0.494157  0.064567 -0.623162   0.422247   0.676429  -0.75824  
H  1.29499  -2.09972   1.96192   -0.0113306  0.173164   0.25398  
H  2.74869  -4.10714   1.83274    0.25619   -0.161232   0.821792 
H  2.82162  -3.85001  -2.35827   -0.146669   0.329819   0.209826 
H  1.39029  -1.91785  -2.32733   -0.499859   0.227634  -0.0991645
H -1.3792    0.57592  -1.50038   -0.356627   0.280563   0.0687416
H -3.24228   2.0793   -2.02243    0.0915654  0.168292   0.748681 
36
Energy=-230.620872221 Properties=species:S:1:pos:R:3:forces:R:3
C -6.17119  -1.86797   -1.06694    1.12063    1.25007   -1.07345   
N -5.69216  -1.64836    0.286153  -1.85901   -1.95325   -0.0861759 
C -6.39922  -2.48749    1.23597   -0.411881  -0.757916   0.25264   
C -4.42322  -1.21187    0.598785   0.301119  -0.906837  -0.136138  
C -3.50453  -2.09659    1.20217   -0.392889   0.806182   0.959882  
C -2.20232  -1.7088     1.36114    0.308601   0.269791   0.499415  
C -1.73647  -0.463      0.939911   2.61241   -0.173655  -4.28413   
C -0.291694 -0.27386    0.0140155 -1.43858    1.13564    4.9401    
C  0.180927  0.990874   0.0492312 -0.67871   -1.09983   -1.05234   
C  1.48545   1.49131   -0.372337   0.036198  -0.942257   0.575735  
C  1.75407   2.36578   -1.40981    0.196047   0.409371   0.30344   
C  3.03885   2.84468   -1.60228    0.314248  -0.400693   0.476708  
C  4.08706   2.37221   -0.810216  -0.931757   0.203352   0.607421  
N  5.40077   2.90374   -0.909368   0.707576  -0.120038  -0.840414  
O  6.21293   2.78359   -0.0115602 -0.685601  -0.13664    0.140487  
O  5.67178   3.41179   -1.98246    0.0328849  0.335545  -0.128158  
C  3.78286   1.46804    0.199937   2.45694    0.31592    0.512165  
C  2.53281   1.0461     0.447413  -0.627553  -0.505885  -0.500693  
C -2.67622   0.423113   0.430689  -0.0146443  0.349513   0.00911536
C -4.00513   0.0811277  0.307786  -0.459821   0.572452  -0.601817  
H -6.87924  -1.05288   -1.24465   -0.334645  -0.333914  -0.468097  
H -6.55048  -2.83523   -1.53445    0.391345   0.808841   1.63134   
H -5.25349  -1.64247   -1.60331   -0.0707547  0.166624  -1.04515   
H -6.87476  -1.78178    1.85988   -1.05751    0.670702   1.16632   
H -7.21943  -3.18243    0.846338   1.4432     0.96502   -0.0085871 
H -5.73213  -3.04678    1.88892   -0.0821979 -0.358553  -0.155209  
H -3.83079  -3.00404    1.70809    0.178987   0.119641  -0.56776   
H -1.60386  -2.3265     1.98599    0.805911  -0.576892  -0.118471  
H  0.427308 -1.06531    0.0602388 -0.351904  -0.606545  -0.608158  
H -0.54131   1.72484    0.287874  -0.317739   0.983435   0.139161  
H  0.948957  2.75926   -1.99557   -0.214414   0.0262015 -0.252953  
H  3.26      3.61352   -2.2939     0.0389081  0.448632  -0.735331  
H  4.62588   1.16336    0.831342  -0.329437  -0.0334687 -0.19289   
H  2.41188   0.304245   1.2095    -0.479068  -0.0375059  0.285155  
H -2.32406   1.40327    0.108064  -0.47016   -0.274928  -0.0279426 
H -4.68824   0.815535  -0.154514   0.263252  -0.618132   0.384773  
36
Energy=-230.530663961 Properties=species:S:1:pos:R:3:forces:R:3
C -6.50447   -0.534063  -1.95051    0.311651  -0.861252     0.585145  
N -5.66036    0.634653  -1.80693   -0.91639    1.135       -3.06202   
C -6.39291    1.89024   -1.80912    0.465823   0.881904     0.489699  
C -4.38652    0.597212  -1.2831    -0.44154   -0.0625747    0.410773  
C -4.11626    1.22215   -0.0472977  0.255142   0.568908    -1.02635   
C -2.89547    1.04416    0.543795   1.32797    0.10535      0.23443   
C -1.89645    0.25498   -0.0268319  0.43259   -4.13444     -1.12475   
C -0.659271  -0.696065   0.271797   0.513396   4.35987      3.35382   
C  0.276716   0.128676   0.789382  -0.0817549 -0.54104     -0.129844  
C  1.6706    -0.0340324  1.18834    0.0363337 -0.911254    -0.738951  
C  2.01383   -0.239697   2.51238    0.45336   -0.405233    -0.00923218
C  3.30395   -0.614316   2.84751    0.40528   -0.0189122   -0.649332  
C  4.28818   -0.691921   1.8603    -1.04388    0.142454    -0.194958  
N  5.60829   -1.1403     2.13216    0.844651  -0.142021     1.0359    
O  6.57414   -0.497371   1.76627   -0.598833   0.0188579   -0.429019  
O  5.70245   -2.14419    2.81512   -0.175615  -0.0753081   -0.0509497 
C  3.91216   -0.444685   0.545782   2.57048   -0.376519    -0.219298  
C  2.65132   -0.149329   0.192314  -1.0345     0.640617     0.167496  
C -2.15278   -0.276772  -1.28348   -0.923116   0.132062    -1.08869   
C -3.35269   -0.0707612 -1.92834   -0.209972  -0.883633    -0.707181  
H -5.83766   -1.33003   -2.29563   -0.418522  -0.182456    -0.103807  
H -7.49713   -0.575148  -2.50815    1.69012    0.908545     0.185897  
H -6.76101   -0.732917  -0.913521  -0.549943  -0.81213      0.395505  
H -6.54996    2.00287   -0.771776  -0.797733   1.178        1.5486    
H -5.86181    2.83909   -2.16285   -0.29345   -1.57698      0.0565921 
H -7.38747    1.84792   -2.24867    0.367747  -0.324535    -0.457079  
H -4.77542    1.98435    0.365539   0.03906   -0.541249    -0.00565673
H -2.67677    1.68221    1.3655     0.189782  -0.0533635    0.973192  
H -0.503495  -1.74808    0.392174  -0.81459   -0.146078    -0.805528  
H -0.0363904  1.13123    0.908303  -0.128991   1.13011      0.0246842 
H  1.25557   -0.217943   3.26785   -0.188813   0.0980336    0.214372  
H  3.57229   -0.911089   3.82643    0.0826602  0.000346257  0.865349  
H  4.70323   -0.567874  -0.203363  -0.344044   0.189306     0.131605  
H  2.47658    0.0817278 -0.838136  -0.515327  -0.138301    -0.249128  
H -1.37438   -0.886712  -1.7427    -0.387876   0.215553    -0.185335  
H -3.50898   -0.567111  -2.90246   -0.121164   0.482361     0.564036  
36
Energy=-230.625907838 Properties=species:S:1:pos:R:3:forces:R:3
C -3.27236   4.15795  -2.92519    0.546216   0.850235  -1.0119   
N -2.75247   4.34796  -1.58341    0.0798833 -0.169527  -0.867668 
C -3.25214   5.51997  -0.887367  -0.438705   0.298644  -0.338691 
C -2.33088   3.25231  -0.862121  -0.737831  -0.128021   0.634876 
C -3.07701   2.81559   0.252938   1.11269    0.649264   0.420848 
C -2.74593   1.63742   0.864268   0.362606  -0.589167   0.563651 
C -1.69344   0.835531  0.421882  -0.763805  -3.54857   -3.22398  
C -1.53265  -0.829421  0.0727103  0.336334   2.54363    4.75738  
C -0.430016 -1.21486   0.75079    0.297881  -0.238269  -1.1534   
C  0.172172 -2.53839   0.899837  -1.57108    0.193917  -0.182068 
C  1.51669  -2.85974   0.852975   0.131     -0.183186   0.54688  
C  1.93939  -4.13726   1.17907   -0.611459  -0.171203   0.0904059
C  1.00232  -5.13263   1.46273   -0.320003   0.842485   0.285288 
N  1.38434  -6.43284   1.88894    0.718857  -0.56879   -0.546641 
O  0.562641 -7.31149   2.0703    -0.237391   0.599489   0.0417359
O  2.58434  -6.62194   1.97454    0.245298  -0.0726546  0.231107 
C -0.34139  -4.77923   1.46639   -0.341208  -2.36953    0.650676 
C -0.766358 -3.52958   1.22212    0.0595933  0.363236  -0.733843 
C -0.919141  1.32831  -0.61987    0.482947   0.469363  -0.309909 
C -1.19474   2.53695  -1.22096    0.399764   0.102857  -0.910425 
H -4.35776   4.29646  -2.92105   -0.0550419 -0.356027  -0.138768 
H -2.98172   3.30298  -3.61987   -0.196427   0.640418   1.75774  
H -2.81988   5.04085  -3.36841   -0.351552   0.298236  -1.10915  
H -2.43922   5.7674   -0.26178    0.981891   0.717701   0.924695 
H -3.50238   6.46273  -1.48411    0.31843   -1.73286    0.246016 
H -4.07519   5.28997  -0.213691  -0.561096   0.127674  -0.229817 
H -3.79064   3.46682   0.755433   0.0148607 -0.331515  -0.431955 
H -3.20902   1.45193   1.80304   -0.636001  -0.681736   0.383691 
H -2.30242  -1.56041  -0.0637269 -0.424014   0.551265  -0.819935 
H  0.166086 -0.419891  1.11131    0.868052   0.59125    0.327031 
H  2.24093  -2.09218   0.672734   0.2141     0.197718  -0.170231 
H  2.9615   -4.38642   1.28667    0.835682  -0.0846968 -0.18426  
H -1.03938  -5.57741   1.74552    0.134519   0.301251  -0.182725 
H -1.82482  -3.37332   1.19058   -0.194842   0.45476    0.185629 
H -0.087767  0.713836 -0.966352  -0.186209   0.38754   -0.0801398
H -0.570093  2.84307  -2.07876   -0.513934   0.0448154  0.577842 
36
Energy=-230.603889128 Properties=species:S:1:pos:R:3:forces:R:3
C -3.48727  -1.81746    4.49469    -0.551415   0.00326597  0.765142  
N -3.80125  -0.476663   4.04511    -1.04832    0.194666   -1.02428   
C -4.35146   0.467648   5.00228     0.801384   0.593542    0.176246  
C -3.18745   0.0357616  2.923       0.330642   0.255566    0.00553854
C -2.28274   1.11145    3.04624    -1.12331    0.445276   -0.436859  
C -1.55668   1.50801    1.95675    -0.0261899  0.44799    -0.463418  
C -1.66859   0.881319   0.715305    3.78158   -3.20181    -1.10105   
C -0.314902  0.365995  -0.2268     -3.30286    3.78096    -0.19647   
C -0.644947  0.229581  -1.52935    -0.0741041 -0.72504    -0.11163   
C  0.138976  0.0680841 -2.75489     0.764653   0.147801    1.92665   
C -0.359926  0.156251  -4.04195     0.139977   0.299605   -0.0851298 
C  0.504788  0.222352  -5.12128     0.729286  -0.140411    0.417102  
C  1.88157   0.102867  -4.92244    -1.30837    0.88134     0.689423  
N  2.79075   0.256577  -6.00282     1.16229   -0.415227   -0.960608  
O  3.30167   1.32765   -6.27088    -0.637808  -0.182922    0.549233  
O  3.06142  -0.77199   -6.59601    -0.17769   -0.0171175  -0.034477  
C  2.34235  -0.0186761 -3.6173      2.32629    0.037266   -1.36401   
C  1.5245   -0.0136631 -2.55288    -0.591005  -0.510813    0.161012  
C -2.62807  -0.114998   0.595377   -0.255498  -0.189474   -0.277292  
C -3.41236  -0.500046   1.6606     -0.255637  -0.799261   -0.286418  
H -2.40021  -1.9419     4.50584    -0.069522  -0.297336   -0.201401  
H -3.9918   -2.75199    4.08222     0.429892   1.49425    -0.231579  
H -3.83089  -1.74835    5.52321     0.168298  -0.736197    0.408095  
H -3.92156   0.110036   5.89711     0.385322   0.229221    1.82029   
H -4.03078   1.56056    4.90114    -0.531154  -1.61143    -0.348915  
H -5.42715   0.420056   5.15972    -0.240297  -0.0226444  -0.628973  
H -2.27183   1.75295    3.92615     0.264142  -0.516164   -0.10674   
H -1.03996   2.43228    2.05091     0.952792   0.299745   -0.00250222
H  0.647192  0.780537  -0.00765272  0.178059  -0.382944    0.796535  
H -1.6775    0.0944384 -1.71061    -1.00303    0.0808546  -0.416596  
H -1.41131   0.285484  -4.19704    -0.322325  -0.0502718  -0.0645116 
H  0.170964  0.425224  -6.10401    -0.510759  -0.0458913  -0.701176  
H  3.43208  -0.0566456 -3.50229    -0.363116  -0.0830639   0.138581  
H  1.97321  -0.172198  -1.59409    -0.194376   0.181723    0.382025  
H -2.73057  -0.60412   -0.373679   -0.184097  -0.0706543   0.491404  
H -4.11863  -1.33536    1.50843     0.356284   0.625608    0.316764  
36
Energy=-232.403755807 Properties=species:S:1:pos:R:3:forces:R:3
C  2.40997   -1.39213  -4.10277   -0.101094   0.4994     -0.183929 
N  2.37901   -1.82966  -2.72283    0.511233  -2.53145    -1.12999  
C  3.67753   -2.16683  -2.16307    0.0593005 -0.161971    0.789045 
C  1.32459   -1.54854  -1.88162    0.493582   0.399079    0.0418266
C  1.51603   -0.691893 -0.776952   0.0298639 -0.918998    0.239764 
C  0.434352  -0.288805 -0.0428493 -0.0532003 -0.320656    0.412965 
C -0.867188  -0.687679 -0.348384  -0.148624   0.285863   -0.626546 
C -2.07414   -0.205748  0.2701    -0.331506   0.562944    0.721913 
C -2.31356    1.03344   0.750994   0.353656  -1.21978     0.0992083
C -3.38774    1.4305    1.64178    0.106371   0.342759   -1.25241  
C -3.87121    0.620474  2.65337   -0.100876   0.278157    0.418449 
C -4.86376    1.08209   3.50119   -0.186738   0.783154   -0.255745 
C -5.44861    2.33021   3.27869    0.988969  -0.709875   -0.581812 
N -6.4274     2.87657   4.15072   -0.933784  -0.00270457  1.29363  
O -7.6117     2.69514   3.93951    0.485543  -0.0257292  -0.438533 
O -6.01313    3.45606   5.13847    0.18912    0.0123409  -0.321623 
C -4.95916    3.10065   2.23116   -1.76548    1.59006     1.07468  
C -3.94969    2.69999   1.44228    0.473751  -0.697267   -0.495278 
C -1.02121   -1.59992  -1.38362   -0.329596  -0.343305   -0.292503 
C  0.0546486 -2.06597  -2.10708   -0.568406   0.0762322  -1.04053  
H  1.4125    -1.00201  -4.32677    0.193277  -0.182507   -0.271623 
H  2.79712   -2.02026  -4.97086   -0.668619  -0.0496118   1.51905  
H  3.09633   -0.551997 -4.0412     0.19715    0.613933   -0.657328 
H  3.82106   -1.32933  -1.53744    1.14336    0.852206    1.29589  
H  3.77665   -3.09123  -1.49737   -0.640457   0.855511   -1.17352  
H  4.50271   -2.14226  -2.87204   -0.41413   -0.333809   -0.304823 
H  2.50784   -0.484098 -0.3782    -0.315032   0.222458   -0.39165  
H  0.649385   0.19263   0.880256  -0.183044   0.767704    0.441633 
H -2.88954   -0.898957  0.278957  -0.262197  -0.510506    0.296705 
H -1.59886    1.76037   0.471608   0.590628   0.87484     0.129948 
H -3.40137   -0.320952  2.85118    0.0510132 -0.305092   -0.0242091
H -5.16455    0.550867  4.36472   -0.239176  -0.680769    0.494292 
H -5.4099     4.09445   2.12444    0.186762  -0.328072   -0.195205 
H -3.68595    3.34107   0.626681   0.492668   0.0110112  -0.211441 
H -2.03359   -1.92589  -1.62374    0.32098   -0.0966527   0.0238842
H -0.145851  -2.7493   -2.95122    0.374732   0.391107    0.5558   
36
Energy=-231.864123422 Properties=species:S:1:pos:R:3:forces:R:3
C -6.23806  -2.06769    0.522913  -0.112435   0.56321     -0.377833 
N -5.04894  -2.87508    0.347652  -0.875395  -0.821654     0.2856   
C -5.24449  -4.07905   -0.438523  -0.660538  -0.0649972   -0.630097 
C -3.77849  -2.35047    0.443573  -0.193247   0.164597    -0.615252 
C -2.95091  -2.30026   -0.698082   0.212957  -0.879352     0.572761 
C -1.75771  -1.63412   -0.635244   0.0396839 -0.87399      0.258846 
C -1.32233  -0.987787   0.52197   -0.886501   1.9047      -1.41119  
C -0.252584  0.0351049  0.227064   0.884336  -0.000298175  2.26075  
C -0.178303  1.37271    0.0554406 -1.22347   -1.57171      0.323393 
C  0.962645  2.26212   -0.075355  -0.0955782 -0.608127    -0.290165 
C  2.05914   2.0915     0.750349   0.703551   0.0859111   -0.446259 
C  3.20891   2.83484    0.544099  -0.080645   0.482       -0.629696 
C  3.23273   3.82804   -0.436887  -0.874546  -0.830459     0.275678 
N  4.40281   4.57481   -0.737902   1.42141    0.397478     0.405623 
O  4.44693   5.77198   -0.525903  -0.620181  -0.332729    -0.183564 
O  5.36212   3.93772   -1.13405   -0.245461  -0.134656    -0.0442017
C  2.0995    3.9927    -1.22374    1.59284    1.81174     -0.88698  
C  1.00064   3.23418   -1.08572   -1.07272   -0.555249     0.819991 
C -2.11049  -1.1258     1.65659    0.776739   0.813548     0.278633 
C -3.29108  -1.83571    1.63889   -0.563983   0.429985     0.504801 
H -5.90116  -1.09709    0.899387  -0.349615  -0.132911     0.15942  
H -7.17364  -2.40784    1.07699    1.6562    -0.2336      -0.141251 
H -6.55798  -1.93886   -0.507503  -0.685948   0.557641    -0.290384 
H -5.27037  -4.83703    0.29511   -0.297886  -1.48372      0.739308 
H -6.20983  -4.17832   -1.04333    1.21651    0.715808     0.695666 
H -4.39426  -4.32063   -1.07326   -0.166962   0.232301    -0.16013  
H -3.14134  -2.92211   -1.57153   -0.231865   0.563634     0.131976 
H -1.09354  -1.78742   -1.45103    0.412042   0.534213    -0.641782 
H  0.634369 -0.464896   0.556928   1.25561   -0.143136    -0.628948 
H -1.11313   1.86414    0.0121029 -0.986944   0.622524    -0.52724  
H  2.05936   1.30689    1.47873   -0.0386671 -0.107022     0.273055 
H  4.11006   2.64148    1.06264    0.550909  -0.147155     0.669211 
H  2.17938   4.74667   -2.01578   -0.255194  -0.223864     0.271745 
H  0.159906  3.47955   -1.70111   -0.374025  -0.393352    -0.184889 
H -1.7738   -0.632936   2.56903   -0.155498  -0.174695    -0.129374 
H -3.89447  -1.86033    2.56357    0.324522  -0.166607    -0.707219 
36
Energy=-232.015954714 Properties=species:S:1:pos:R:3:forces:R:3
C  2.64932    1.5154   -3.60688   -0.731692   -0.884811   -0.204435  
N  2.31617    2.32707  -2.45362    1.30394     1.969       0.15689   
C  2.42555    3.7566   -2.67781   -0.779991    0.20987    -0.769308  
C  1.49615    1.90627  -1.42943   -0.439539   -0.16605    -0.634338  
C  0.237872   2.51617  -1.24093    0.765809    0.581287    0.603622  
C -0.635724   1.98858  -0.329953   0.569402    0.706031    0.477874  
C -0.334594   0.854428  0.424691  -2.17729    -1.66894    -1.68956   
C -1.64251    0.139969  0.86393    2.37412    -0.0339768   1.97819   
C -2.18508   -1.083     0.679165   1.01243     1.03292    -0.213496  
C -3.27702   -1.71213   1.39658    0.629904    0.381224   -0.630338  
C -3.81921   -1.1106    2.51791   -0.998434   -0.126862    0.286823  
C -4.91756   -1.67164   3.14712   -0.00408712 -0.380056   -0.417733  
C -5.42264   -2.89786   2.71052    0.402877    0.40284    -0.61605   
N -6.59589   -3.47737   3.26342   -0.19988     0.0246615   1.07118   
O -6.83325   -4.66444   3.14248    0.370473    0.216658   -0.510885  
O -7.28877   -2.72902   3.92899   -0.22934     0.177792   -0.00141482
C -4.82929   -3.48824   1.60153   -1.66704    -1.67268     0.407371  
C -3.80904   -2.92511   0.935287   1.1093      0.406776   -0.0468626 
C  0.941389   0.32487   0.286625  -0.480875   -0.86633     0.521128  
C  1.86227    0.866366 -0.583335   0.403774   -0.683798   -0.262678  
H  2.92707    0.539673 -3.19686    0.189083   -0.00524674 -0.409635  
H  3.35388    1.80801  -4.45305   -0.504659    0.333118    1.87435   
H  1.67503    1.41981  -4.07838   -0.228678   -0.58153    -0.855362  
H  3.43926    3.87508  -2.94571    1.32207     0.512519   -0.573619  
H  1.80894    4.19734  -3.53399    0.304998   -0.66603     0.942035  
H  2.29002    4.36412  -1.78522   -0.384537   -0.299937    0.0705547 
H  0.0062841  3.4937   -1.66126    0.0709072  -0.506759   -0.318835  
H -1.47978    2.58877  -0.0902001 -0.932111   -0.0874362  -0.0742087 
H -1.8436     0.627796  1.7951    -1.11992     0.591629    0.308741  
H -1.74738   -1.64612  -0.100964   0.0985795  -0.698314   -0.898286  
H -3.45986   -0.152889  2.83385    0.0987458   0.142634    0.19811   
H -5.4428    -1.17655   3.92002   -0.172278    0.402312    0.750029  
H -5.28986   -4.42296   1.26043    0.303792    0.254889    0.0702197 
H -3.38421   -3.48816   0.130149   0.244652    0.240371   -0.456494  
H  1.19023   -0.555579  0.879672   0.0615461   0.205732   -0.161449  
H  2.8402     0.362694 -0.681774  -0.586058    0.536494    0.0278718 
36
Energy=-232.423080239 Properties=species:S:1:pos:R:3:forces:R:3
C  3.3827    -0.485755  3.31586    0.545994  -0.548419   0.272298 
N  3.25058   -0.747156  1.89754    0.542083   0.475752  -0.895484 
C  4.05889   -1.80321   1.31611   -0.508435  -0.766544   0.622878 
C  2.09785   -0.398639  1.22804   -0.407282  -0.382973   0.0791156
C  1.25761   -1.40426   0.705053   0.55628    0.420311  -0.634468 
C  0.0393097 -1.06047   0.186444  -0.224812   0.166305  -0.736477 
C -0.416591   0.257814  0.15919   -0.0681217  1.33014    0.746407 
C -1.68911    0.846652 -0.205484  -1.0804    -1.63361   -0.535989 
C -2.79764    0.09015  -0.357246   1.01126    0.707971  -0.59924  
C -4.00945    0.457347 -1.06881   -0.26747    0.0974933  1.32491  
C -4.04883    0.883302 -2.38419   -0.300154  -0.231166  -0.0994759
C -5.26236    1.15896  -2.99115   -0.631908  -0.228221   0.567097 
C -6.44398    1.10135  -2.24967    1.2075    -0.284128   0.293202 
N -7.72148    1.31027  -2.83415   -0.835047   0.442195  -1.2032   
O -8.35609    2.31962  -2.59209    0.430192  -0.286226   0.465973 
O -8.09251    0.47243  -3.6363     0.197516  -0.0999005  0.19636  
C -6.35985    0.702346 -0.921441  -2.60186    0.366379  -0.302814 
C -5.20102    0.362977 -0.335047   0.89693    0.142436   0.0730622
C  0.462615   1.23895   0.597364   0.588813   0.441405   0.295134 
C  1.71706    0.929144  1.07534    0.0165897  0.77845    0.901187 
H  2.40782   -0.637905  3.7889     0.132749   0.31654    0.152823 
H  3.89123    0.441845  3.73892   -0.769529  -0.605958  -1.20108  
H  4.02997   -1.31067   3.60091    0.0363539 -0.052239   0.814845 
H  4.95485   -1.73346   1.86912    1.36217   -0.29683    0.50208  
H  3.67773   -2.87325   1.44751    0.0916942  1.16476   -0.171098 
H  4.34732   -1.64751   0.278461  -0.581352   0.190848  -0.0916431
H  1.61554   -2.41851   0.534579  -0.138534   0.298814   0.482993 
H -0.465792  -1.8184   -0.361789  -0.777745  -0.464567  -0.0342119
H -1.80222    1.90559  -0.312045   0.436881   0.289725  -0.39127  
H -2.71768   -0.891142  0.0274085 -0.22536   -1.03398    0.0169524
H -3.15085    0.893249 -2.96703    0.278869   0.137351  -0.110824 
H -5.34699    1.35522  -4.02685    0.179144   0.344045  -0.778555 
H -7.31596    0.61984  -0.391137   0.405308   0.0902007  0.0252368
H -5.23495    0.126443  0.708336   0.360551  -0.338677   0.227001 
H  0.11968    2.2736    0.570574   0.341486  -0.234148  -0.0182084
H  2.34421    1.75427   1.45686   -0.200361  -0.713543  -0.255516 
36
Energy=-233.520235556 Properties=species:S:1:pos:R:3:forces:R:3
C  1.75763    5.63885  -0.730673  0.344842   -0.0782851 -0.415286  
N  2.69937    4.58494  -1.07666  -1.10655     1.16882   -0.00342145
C  4.03376    4.94699  -1.42436   0.736102   -1.01292    0.697686  
C  2.38756    3.2898   -0.772766  0.0668429  -1.36411    0.907365  
C  1.23985    2.62571  -1.25772   0.296686    0.674918  -0.922689  
C  0.9694     1.33044  -0.929326 -0.317393   -0.765509  -0.187977  
C  1.80324    0.549808 -0.102526 -0.227482    0.767357  -0.284447  
C  1.47364   -0.782646  0.281553  0.203093   -0.563248   0.432849  
C  0.330028  -1.45365   0.03594  -0.713214    0.256087  -0.62548   
C -0.0458017 -2.76185   0.522657  0.750926    0.165865  -0.339991  
C  0.826709  -3.55185   1.30017   0.0449678   0.55956   -0.174463  
C  0.472172  -4.82177   1.63682  -1.04251    -0.380798   0.141431  
C -0.786582  -5.32526   1.22838   0.515791    0.32622    0.201219  
N -1.10925   -6.66979   1.58681   0.144719    0.081595   0.0757931 
O -0.220339  -7.34816   2.08448  -0.449124    0.117655  -0.169626  
O -2.24502   -7.05535   1.37372   0.113826   -0.0960936  0.0360132 
C -1.68832   -4.53139   0.495382  1.0261     -0.771531   0.411396  
C -1.28026   -3.2877    0.113161 -0.0509072   0.81819   -0.0582653 
C  2.94717    1.19312   0.403874 -0.701446    0.678672  -0.307836  
C  3.19388    2.52961   0.114196 -0.236919   -0.533745  -0.032245  
H  2.12586    6.23374   0.112929  0.171959    0.108318  -0.208085  
H  0.826733   5.22498  -0.424346 -0.684907   -0.663556   0.366153  
H  1.49337    6.27578  -1.57508   0.451457    0.234544  -0.148894  
H  4.41565    5.85118  -0.947196 -0.324759    0.0757434 -0.123576  
H  4.63924    4.10615  -1.06011   0.373733    0.279158  -0.184379  
H  4.16672    4.96307  -2.49923  -0.0304448   0.411484  -0.362792  
H  0.633043   3.04353  -2.07615   0.258238    0.28012    0.775329  
H  0.0829301  0.891206 -1.40186   0.432277    0.0300436  0.336183  
H  2.23836   -1.26585   0.890646 -0.175626    0.0917486 -0.0454992 
H -0.428196  -1.00526  -0.645673  0.593603   -0.21298    0.686717  
H  1.79196   -3.16987   1.62612  -0.336379   -0.0249024 -0.11903   
H  1.086     -5.40421   2.30118   0.0893563  -0.261033  -0.160801  
H -2.60847   -4.97367   0.205017 -0.591141   -0.121534  -0.180076  
H -1.90502   -2.62798  -0.491094  0.00269893 -0.386848   0.179621  
H  3.56279    0.68394   1.11887   0.246366   -0.144242   0.0754993 
H  4.01458    2.96985   0.65961   0.125221    0.25524   -0.268395  
36
Energy=-232.493964476 Properties=species:S:1:pos:R:3:forces:R:3
C -1.59355    1.87753   -4.76642   -0.0520482  -0.477806   0.0122436 
N -1.79193    0.779357  -3.83254   -0.00249249  0.98816   -0.857162  
C -2.60793   -0.332238  -4.20243   -0.913893    0.0880711  0.613396  
C -0.919025   0.632687  -2.79164    1.62615    -0.519237   0.989616  
C -0.701603   1.62026   -1.8063    -1.33613    -0.192482  -0.401167  
C  0.17899    1.42956   -0.783114   1.00127    -0.322154   1.6003    
C  0.926711   0.246092  -0.614015  -0.157609   -0.748579  -1.96151   
C  2.0439    -0.118094   0.250669   0.0766737   1.41418    2.58666   
C  1.8202    -0.441802   1.54048   -1.4191     -0.331375   0.103596  
C  2.69127   -0.51983    2.69843    1.49756    -0.167491  -0.776388  
C  3.70101    0.454141   2.84579   -0.638945   -0.232234  -0.541408  
C  4.65446    0.301793   3.80467    0.0550203  -0.681627   1.50866   
C  4.60249   -0.820088   4.66692   -0.675897    0.543102  -0.890787  
N  5.63511   -0.946434   5.64574    0.744362   -0.428655   0.668539  
O  6.52922   -1.75036    5.41703   -0.648687    0.515907   0.144965  
O  5.55936   -0.252256   6.64394    0.062844   -0.226048  -0.485514  
C  3.57237   -1.77349    4.56441    1.4917      0.927668  -0.00754247
C  2.66995   -1.63308    3.55185   -1.11281     0.392683  -0.692988  
C  0.737145  -0.748624  -1.59046   -0.619327    1.20859   -0.652411  
C -0.118689  -0.532578  -2.66371   -0.0241001   0.141092   0.271917  
H -0.706296   1.71894   -5.38993   -0.115371   -0.114344  -0.257901  
H -1.43423    2.7889    -4.24134    0.286992    0.713928   0.744104  
H -2.47271    2.0806    -5.37827    0.0021993  -0.49609   -0.0867047 
H -2.13998   -1.31303   -4.30326    0.227263    0.211467  -0.282095  
H -3.31583   -0.39389   -3.36496   -0.284429   -0.553114  -0.0571231 
H -3.19959   -0.0689303 -5.0707     0.143575   -0.172241  -0.29705   
H -1.37288    2.48647   -1.69835    0.504862   -0.338612  -0.593758  
H  0.233649   2.23507   -0.041349   0.276003   -0.40594   -0.16376   
H  3.06472    0.110238  -0.0576246 -0.281031   -0.0801797 -0.143176  
H  0.797121  -0.750613   1.85435    0.41829     0.427068  -0.59905   
H  3.7433     1.32403    2.1936    -0.170427   -0.303758   0.0891444 
H  5.37737    1.07744    3.98675    0.284455   -0.0766046 -0.0624052 
H  3.60016   -2.60028    5.22944   -0.183609   -0.527308   0.322955  
H  1.86718   -2.35214    3.38096    0.329905    0.0761555  0.224548  
H  1.35264   -1.6263    -1.57241    0.0204087  -0.271455   0.0484272 
H -0.0897295 -1.2926    -3.42946   -0.413632    0.0192696 -0.119169  
36
Energy=-232.523466379 Properties=species:S:1:pos:R:3:forces:R:3
C  3.88279   4.12205   3.20358     0.425142   0.303338   -0.489996  
N  4.30831   3.18707   2.17269    -0.419478   1.25288     0.49643   
C  5.68835   2.84525   2.06517    -0.186033  -1.08223    -0.590565  
C  3.35683   2.43537   1.54294    -1.05887   -1.4028     -0.308916  
C  2.26523   2.98508   0.836056    1.13827    0.643005   -0.345379  
C  1.33973   2.19553   0.220589   -1.20963   -0.82458    -0.829269  
C  1.39704   0.786641  0.224181    0.0901797 -1.18066     1.90065   
C  0.334483 -0.23197   0.00162748 -0.559926   1.06702    -2.47355   
C  0.501336 -1.34075  -0.74751     1.82878   -0.384983    0.404292  
C -0.389819 -2.23183  -1.48056    -1.76755    0.745648    0.72611   
C -1.12862  -1.68581  -2.55104     0.627644   0.222423    0.522159  
C -2.15418  -2.39407  -3.09723    -0.305724  -1.42824    -0.133635  
C -2.44752  -3.68845  -2.60395     0.474514   0.712716   -0.0721634 
N -3.54413  -4.38786  -3.19438    -0.417161  -0.0751295  -0.0968177 
O -4.53446  -3.73297  -3.49169     0.573157  -0.339355    0.0528139 
O -3.42553  -5.58867  -3.36175    -0.0849795  0.248454    0.136087  
C -1.68698  -4.26633  -1.57039    -0.914473   0.631104   -1.09675   
C -0.709933 -3.50863  -0.995369    1.18285    0.462431    0.232229  
C  2.4689    0.214284  0.93295     0.274918   1.35371     0.287671  
C  3.38094   1.01759   1.60665    -0.128148  -0.0277016  -0.356934  
H  4.66968   4.85713   3.40753    -0.19849    0.00575008 -0.331152  
H  3.7107    3.60334   4.11629    -0.0350712 -0.716869    1.10722   
H  2.93047   4.61204   2.99981     0.225286   0.0948749  -0.519779  
H  6.18141   2.53517   2.98813    -0.0648705  0.249793    0.169433  
H  5.6956    1.98187   1.38634     0.338194   0.0549788   0.116634  
H  6.23296   3.62878   1.55255     0.298971   0.411401    0.195677  
H  2.22612   4.05374   0.573311    0.0753013 -0.480847    0.68853   
H  0.56272   2.72107  -0.346953    0.0880232 -0.450366    0.230982  
H -0.676757  0.150311  0.144884    0.0585064 -0.118335   -0.0770877 
H  1.51785  -1.78631  -0.840968   -0.220919   0.786506    0.0714983 
H -0.90425  -0.695705 -2.94245     0.0842131 -0.245987    0.252099  
H -2.66869  -2.02967  -3.96895    -0.316618   0.054911    0.0720442 
H -1.969    -5.23281  -1.23422    -0.0179076 -0.57507     0.269461  
H -0.104855 -3.86989  -0.162269   -0.342728  -0.0637997  -0.204409  
H  2.50751  -0.849894  1.05749     0.103822  -0.185144    0.00662921
H  4.08011   0.48575   2.23366     0.3608     0.281154   -0.0122446 
36
Energy=-232.763781904 Properties=species:S:1:pos:R:3:forces:R:3
C  1.99385     3.66337    4.48648  -0.424295  -0.0414442  0.370045 
N  0.812833    3.03707    3.9115    0.832791   0.356435   0.823934 
C -0.459219    3.65619    4.09206  -0.650366  -0.858169  -0.537145 
C  0.977501    2.07422    2.95611   0.192049  -0.630195  -1.51323  
C  1.70956     0.884412   3.16082  -0.72695    0.126478   1.06544  
C  1.84619    -0.0505929  2.17805   0.178846  -1.17825   -0.777142 
C  1.26818     0.0792579  0.898475  0.876924   1.26662   -1.80326  
C  1.72917    -0.581179  -0.361147 -0.985233  -1.6825     1.82985  
C  1.07862    -0.675384  -1.53858  -0.041234   2.01441   -1.84764  
C  1.38364    -1.50422   -2.7305   -0.500774  -0.365138   1.78576  
C  0.910548   -1.33968   -4.04922  -0.0195805  0.819687   0.978557 
C  0.952399   -2.38507   -4.91935   0.895573  -0.905107   0.0336547
C  1.50196    -3.62028   -4.49861  -0.177146   0.673632  -0.117893 
N  1.50757    -4.69621   -5.43811  -0.0644718  0.112855  -0.0893221
O  0.969225   -4.5013    -6.51988   0.261455  -0.253842   0.368226 
O  2.04513    -5.73697   -5.10362  -0.0896277  0.0508622 -0.145866 
C  2.02371    -3.78414   -3.20186  -0.652946   0.0904466 -1.11124  
C  1.90697    -2.74257   -2.32958   0.537773   0.13295    0.0767575
C  0.544043    1.26255    0.665471  0.422562   0.374325   1.2112   
C  0.451253    2.24044    1.64838  -0.178388  -0.445376  -0.119684 
H  1.71798     4.56161    5.05059  -0.0845905 -0.43165    0.0648175
H  2.65547     3.98195    3.71676   0.581835   0.440077  -0.977424 
H  2.60323     2.9913     5.09103  -0.354359  -0.165167   0.360327 
H -0.637832    4.58785    3.55241   0.232005   0.239785   0.111665 
H -1.16839     2.91339    3.70268  -0.212059   0.285043   0.0263226
H -0.676686    3.74652    5.14934   0.0703959  0.366656   0.242237 
H  2.01961     0.562617   4.16726   0.102371   0.683624  -0.50644  
H  2.38727    -0.96271    2.45612  -0.131287   0.274801  -0.398852 
H  2.46879    -1.34362   -0.114356  0.209909   0.26154   -0.23079  
H  0.376119    0.135268  -1.83839   0.185729  -0.648298   0.570346 
H  0.495047   -0.391389  -4.38382   0.116569  -0.140998   0.23367  
H  0.677738   -2.25082   -5.95082  -0.242708  -0.174851  -0.0416026
H  2.40575    -4.74003   -2.94313   0.289845  -0.515492   0.244658 
H  2.24951    -2.80548   -1.29547  -0.119864  -0.36328   -0.529546 
H  0.169691    1.46395   -0.318791 -0.1378     0.101039  -0.0645795
H -0.00208809  3.16617    1.32844  -0.192952   0.128504   0.414189 
36
Energy=-232.304108854 Properties=species:S:1:pos:R:3:forces:R:3
C -1.15866   0.0963672  5.15833   0.608064     0.173054    0.0882379
N  0.24798  -0.129156   4.85967  -0.248338     0.76471    -0.275573 
C  1.15592  -0.812136   5.72725  -1.80479     -0.780595    1.26117  
C  0.658809  0.0538027  3.56944   0.438641    -0.154575   -2.1334   
C  0.528679  1.27409    2.87129   0.513768     0.277971    1.31347  
C  0.954969  1.4116     1.58362   0.643726     0.426922   -0.777155 
C  1.56424   0.370666   0.853188 -2.57707     -0.650466    0.29796  
C  1.59625   0.51585   -0.610429  2.10437     -0.234187   -0.837262 
C  1.07928  -0.117411  -1.68288  -1.47202     -0.924672    1.44594  
C  1.43814  -0.146481  -3.09025   1.14321      1.44633     0.0839778
C  2.80081  -0.287949  -3.42646  -0.472689     0.0177432   0.653482 
C  3.20314  -0.108142  -4.7139   -0.62844     -0.0793489  -1.3697   
C  2.24108   0.18806   -5.70965   0.191351    -0.247568    0.946836 
N  2.71131   0.386498  -7.04376   0.231027     0.296405   -0.59378  
O  3.56514   1.24616   -7.21689  -0.416479    -0.612087    0.162286 
O  2.23208  -0.307992  -7.92242   0.0456151    0.291201    0.246141 
C  0.87195   0.282511  -5.39791   1.57303      0.00459676 -0.38326  
C  0.504707  0.165751  -4.0899   -0.436712    -0.543404    1.15624  
C  1.69385  -0.859571   1.52294  -0.830938     0.741627   -0.0528111
C  1.20938  -1.01572    2.81595   0.219891     0.471733   -0.166788 
H -1.46577   1.12108    4.92002   0.0957028   -0.248663   -0.250302 
H -1.31997  -0.0318613  6.20199   0.0327367    0.0370745   1.06471  
H -1.82904  -0.631361   4.7006    0.0599852   -0.0138098  -0.573415 
H  1.94105  -0.21475    6.19394   0.0367719    0.229988   -0.459279 
H  0.461232 -1.11487    6.52227   0.587928    -0.29729     0.501867 
H  1.53837  -1.73239    5.30279   0.380488    -0.00933822 -0.132742 
H  0.276848  2.21241    3.38969  -0.363975    -0.772645   -0.0828612
H  0.857954  2.41437    1.15109   0.0159544   -0.521621   -0.160109 
H  2.44613   1.18239   -0.761062 -0.000996448  0.244369   -0.841023 
H  0.165484 -0.741816  -1.55778   0.544454     0.309506    0.449124 
H  3.54563  -0.52442   -2.66936  -0.349516     0.0526755  -0.0756322
H  4.22226  -0.298502  -5.00121   0.148143     0.269051   -0.0966939
H  0.204     0.524151  -6.18662  -0.532658     0.0785785  -0.339993 
H -0.531275  0.267625  -3.76273   0.246902     0.0620504  -0.307689 
H  2.05438  -1.71452    0.98576   0.167066    -0.19554    -0.115141 
H  1.228    -2.02788    3.19014   0.105799     0.0902253   0.353174 
36
Energy=-232.900541951 Properties=species:S:1:pos:R:3:forces:R:3
C  5.34372    -0.511918  -3.94713  -0.311621   0.29591   -0.126858  
N  4.12574     0.284454  -3.93053   0.478157   0.200204   0.754426  
C  3.62935     0.948417  -5.09344   0.32757   -1.67901   -1.25983   
C  3.28728     0.163554  -2.85847  -1.34422   -0.530048   1.32148   
C  3.66889     0.448283  -1.52928   0.51358    0.804729  -0.844915  
C  2.79708     0.315094  -0.489598 -0.992313   0.271082   1.25305   
C  1.45835    -0.0982807 -0.648332  0.404163  -0.450751  -1.50973   
C  0.452589   -0.361417   0.343647  0.221637   0.540215   1.71537   
C  0.320807    0.412315   1.44019  -0.315541   0.321785  -1.25905   
C -0.606889    0.127993   2.52193  -0.155228   0.527095   0.532575  
C -1.99285    -0.119586   2.4341    1.0004     0.0454065 -0.896371  
C -2.73227    -0.243169   3.56976   0.345523  -0.285343   1.36448   
C -2.09359    -0.153534   4.83026  -0.0890411 -0.0233246 -0.8773    
N -2.91517    -0.266925   5.99323   0.141458  -0.228857   0.515985  
O -2.44914    -0.872366   6.94942  -0.201359   0.379814  -0.346917  
O -4.02172     0.241557   5.96127   0.288166  -0.234651  -0.0442809 
C -0.703812    0.0429192  4.933    -1.51403   -0.0117101  0.00211459
C  0.00188886  0.231647   3.7816    0.383081  -0.0744906 -0.472344  
C  1.05729    -0.400298  -1.9624    1.39021   -0.156087  -0.0503412 
C  1.96116    -0.317859  -3.01464  -0.0736239  0.107713   0.330326  
H  5.27581    -1.37909   -3.28038  -0.296671   0.108326  -0.31028   
H  6.16337     0.0712379 -3.60099   0.936989   0.698116   0.522901  
H  5.6437     -0.811032  -4.95165  -0.501104  -0.219515  -0.131551  
H  4.24152     1.77393   -5.46071   0.0126575  0.152617   0.387872  
H  3.69152     0.141603  -5.83606  -0.198027   0.352064  -0.917722  
H  2.5806      1.21195   -5.03053   0.102806   0.289029   0.369992  
H  4.60348     0.98289   -1.29831  -0.218208  -0.744051  -0.408071  
H  3.17606     0.613529   0.494964 -0.378278  -0.279785  -0.222419  
H -0.127669   -1.28295    0.285868  0.136949   0.293459  -0.213342  
H  0.848243    1.39247    1.48103  -0.196874  -1.00598    0.182709  
H -2.49032    -0.199045   1.4697    0.299365   0.0278048  0.147706  
H -3.77101    -0.518747   3.52007  -0.175901   0.252574   0.106177  
H -0.288961    0.118385   5.90708   0.38245   -0.0146912  0.520153  
H  1.07482     0.430383   3.78     -0.356842  -0.058767   0.24998   
H  0.0841797  -0.817268  -2.13174  -0.265376   0.0404993 -0.0925366 
H  1.6003     -0.702667  -3.95621   0.219097   0.288624  -0.293431  
36
Energy=-232.282204906 Properties=species:S:1:pos:R:3:forces:R:3
C -3.18064   3.48082   -1.4609    -0.377829   0.29883    0.75599  
N -2.91311   2.75694   -0.227111   0.814125   0.795314   0.135953 
C -3.9379    2.40807    0.705218  -1.53235   -0.313608  -1.62672  
C -1.69234   2.16447   -0.0669757  1.52759   -1.03928   -0.0768866
C -0.468164  2.86605   -0.118163  -0.757661   0.686272   0.776111 
C  0.7277    2.2331     0.049223   1.27089   -0.318613   0.428384 
C  0.844944  0.84992    0.29688   -0.242504  -1.39645   -2.1864   
C  2.08378   0.0803043 -0.020583   0.729398   0.76933    2.06448  
C  2.33574  -1.24205   -0.100095  -1.83223   -1.17478   -1.12214  
C  3.53201  -2.10633   -0.0936081  0.800291   1.86804    0.951529 
C  3.69279  -3.08244    0.912005  -0.925721   0.464051  -0.538488 
C  4.92553  -3.60229    1.16062    1.20591   -0.160557  -0.851415 
C  6.03008  -3.17917    0.382334  -0.910596   0.0152936  0.134458 
N  7.30797  -3.738      0.690631   0.535488  -0.0634218  0.268214 
O  7.67465  -3.69306    1.85749   -0.288787  -0.146028  -0.636119 
O  7.9512   -4.21973   -0.22491   -0.118042   0.245146   0.222145 
C  5.87573  -2.2435    -0.657539   0.304409  -1.06927    1.1683   
C  4.6438   -1.68817   -0.84005   -0.88602    0.222757  -0.36731  
C -0.360553  0.126198   0.339891  -0.322453   1.01363   -0.500346 
C -1.57565   0.761518   0.11432    0.403473   0.0234094  0.30201  
H -4.18466   3.91976   -1.44053    0.345865   0.134309   0.214279 
H -3.15971   2.81405   -2.28957   -0.0739101 -0.957364  -0.843355 
H -2.42919   4.22992   -1.71129   -0.043913   0.23679    0.514113 
H -4.25206   3.19889    1.3886     0.406519   0.102651   0.106941 
H -4.77463   2.21923    0.0192756 -0.739465  -0.153589   0.556585 
H -3.75844   1.47072    1.21751    0.322849   0.18901    0.231695 
H -0.430724  3.96608   -0.0844921 -0.362718  -0.595705  -0.494559 
H  1.61527   2.87673    0.0459956 -0.126243  -0.483748  -0.100125 
H  2.91061   0.753333   0.208903   0.460442  -0.276318  -0.302463 
H  1.51885  -1.93403   -0.407396  -0.187004   0.670871   0.708841 
H  2.84795  -3.42012    1.50872    0.104563   0.21723   -0.220203 
H  5.04891  -4.40876    1.86189    0.159658   0.111669   0.260062 
H  6.74613  -1.95513   -1.19221    0.407175   0.219573  -0.450133 
H  4.45291  -0.926279  -1.59752    0.286167  -0.197581   0.239164 
H -0.328943 -0.942337   0.421807  -0.0453768 -0.183309   0.112998 
H -2.42548   0.101776   0.0283708 -0.311988   0.245457   0.164408 
36
Energy=-232.51719874 Properties=species:S:1:pos:R:3:forces:R:3
C  3.79538    3.93781    3.51305    0.351509   -0.382811    0.366092 
N  3.23361    2.6076     3.69367    1.15744     1.31544     0.162987 
C  2.89842    2.16516    5.00688   -1.40875    -0.525899   -0.235088 
C  2.78179    1.92957    2.59681   -1.14962    -0.683021   -1.20124  
C  3.58949    1.61562    1.48213    0.661265   -0.236948    1.20651  
C  3.09594    0.934802   0.408994  -0.512757   -0.900156   -1.39449  
C  1.76363    0.480809   0.324662  -1.32157     1.28042     0.407807 
C  0.922205   0.0843055 -0.832506   1.85112    -1.7031     -0.554664 
C  0.27331   -1.09633   -0.891314  -1.08445     1.67399     1.14157  
C -0.326148  -1.64359   -2.11276   -0.137094   -0.81097    -0.0276943
C -1.64312   -1.55812   -2.61093    0.741014    0.625188    1.12687  
C -2.02322   -2.33915   -3.65841    0.812705   -0.525832   -1.12679  
C -1.07961   -3.20775   -4.25835   -0.280239    0.70138     0.52413  
N -1.53198   -4.02176   -5.34146    0.294788   -0.361285   -0.284544 
O -0.886885  -5.03209   -5.58866   -0.335772    0.476917    0.0232924
O -2.5235    -3.66057   -5.9501     0.249282   -0.208737    0.160941 
C  0.251225  -3.26677   -3.80444   -1.51071    -0.334233   -0.354911 
C  0.587021  -2.52486   -2.71075    0.264708    0.576503    0.233535 
C  0.934983   0.792422   1.41786    1.1676      0.682178    0.397802 
C  1.423      1.53418    2.4868     0.144502   -0.281596   -0.249837 
H  3.90828    4.44309    4.47902    0.217491   -0.343445   -0.202436 
H  3.139      4.54069    2.93219   -0.92466     0.596497   -0.566292 
H  4.72877    3.95325    2.94995    0.343252   -0.273412    0.288489 
H  2.73755    2.95819    5.73922    0.284302    0.00556682 -0.204735 
H  1.93942    1.64702    4.87223   -0.00348259 -0.0757531   0.579804 
H  3.59299    1.41369    5.36206    0.468639    0.0123295   0.319389 
H  4.68554    1.71622    1.51606   -0.689372    0.486978    0.113801 
H  3.81865    0.693871  -0.379484  -0.504172    0.0553916   0.0725708
H  1.14445    0.601508  -1.76652   -0.0910399  -0.0645342   0.148619 
H -0.0273606 -1.59966    0.0556914  0.546685    0.161292   -0.77557  
H -2.37219   -0.886779  -2.1619     0.306051   -0.104468    0.0172295
H -2.99504   -2.22223   -4.10484   -0.156614   -0.272897    0.0330268
H  0.904572  -3.95102   -4.28564    0.498322   -0.325863   -0.248956 
H  1.58666   -2.54777   -2.27385   -0.257435   -0.148432   -0.316936 
H -0.111264   0.564135   1.36564   -0.197826   -0.0988718   0.0792924
H  0.678784   1.84097    3.20573    0.204881    0.0121937   0.340426 
36
Energy=-232.684346368 Properties=species:S:1:pos:R:3:forces:R:3
C  6.20337  -0.859767    2.67434    0.500015    0.394767  -0.707317 
N  5.83766  -1.02567     1.2754    -0.580224    1.48279    0.251794 
C  6.69132  -1.65467     0.318652   0.517489   -1.59859    1.40711  
C  4.53839  -0.799528    0.918025  -1.82955    -0.128548  -0.361818 
C  3.86883   0.425036    1.1315     1.08944     0.234291  -0.333814 
C  2.57073   0.606519    0.756368  -1.11978     0.561875  -0.610479 
C  1.80046  -0.389636    0.121838   0.859053   -0.737064   0.449504 
C  0.420586 -0.335327   -0.258123  -1.18001     1.10646    0.114638 
C -0.204298  0.816685   -0.575646   0.310402    1.98943   -1.96865  
C -1.55567   1.10229    -1.1198     0.362708   -1.0618     1.99401  
C -2.10306   2.38283    -1.34451    1.29946    -0.467902   0.103831 
C -3.45219   2.53686    -1.43312   -1.12456    -0.98632   -0.405871 
C -4.2914    1.40108    -1.33051    1.05507     0.336772  -0.0626617
N -5.70161   1.61349    -1.41148   -0.878926    0.0619698  0.213888 
O -6.24387   2.15505    -0.457181   0.392866   -0.238165  -0.651808 
O -6.27404   1.24037    -2.42001    0.20166     0.0533321  0.396955 
C -3.75693   0.110828   -1.15669   -0.701659    1.36145   -0.118874 
C -2.40716  -0.00647615 -1.00267    0.368042   -0.192696  -0.419536 
C  2.44146  -1.62366    -0.090647   0.641905    0.533639   1.01755  
C  3.74646  -1.82674     0.341468  -0.289942    0.244985  -0.117266 
H  7.1683   -0.348467    2.76719   -0.17917     0.210475  -0.0138234
H  6.32275  -1.81413     3.12892    0.258897   -1.24007    0.377734 
H  5.44129  -0.374868    3.28477   -0.00540976  0.343332  -0.583001 
H  7.61002  -1.11547     0.0812715 -0.225528    0.34242   -0.0349645
H  6.97904  -2.56373     0.863732   0.70929    -0.501002  -0.472149 
H  6.17387  -1.9944     -0.570229  -0.125027    0.46941   -0.0720028
H  4.41344   1.34028     1.41138   -0.0951718  -0.797213   0.339426 
H  2.16126   1.61078     0.917105  -0.125736   -0.510378  -0.0848414
H -0.175835 -1.24501    -0.180528   0.518383    0.0443516 -0.130245 
H  0.400816  1.73852    -0.732549  -0.00313118 -0.737865   0.566853 
H -1.4652    3.25977    -1.43373   -0.0117595  -0.295487   0.0634884
H -3.87913   3.49001    -1.69121   -0.131198    0.125481   0.241927 
H -4.44048  -0.696528   -1.06982   -0.272679   -0.597067   0.0152885
H -1.92101  -0.96671    -0.822982  -0.590094    0.291629  -0.0845224
H  1.87613  -2.4499     -0.474304  -0.0564935  -0.179186  -0.224788 
H  4.10003  -2.84324     0.260499   0.44137     0.0804914 -0.0955531
36
Energy=-232.485276927 Properties=species:S:1:pos:R:3:forces:R:3
C  6.70191   0.766773  -1.27187    0.240288   -0.409409    0.342853 
N  6.12465   0.111772  -0.107764   0.994913    0.0408677  -1.65461  
C  6.89881  -0.0161031  1.08299   -0.694384    1.09627     0.992738 
C  4.77922  -0.124753  -0.0790409 -1.74751     0.182755    0.469051 
C  4.09912  -0.899529  -1.04373    1.23016    -0.702526    0.330419 
C  2.75405  -1.11089   -0.974045  -0.985936   -0.653368    0.105225 
C  1.94042  -0.595162   0.0556643  0.214644    2.27482    -1.14491  
C  0.485446 -0.483427  -0.190601  -0.0475036  -1.59924     1.24167  
C -0.462856  0.46062   -0.0234762  1.65031     0.196908   -0.546295 
C -1.8858    0.195008   0.0405731 -0.320399    0.278581   -0.535279 
C -2.57972  -0.791033  -0.691612   1.18651     0.272422    0.219715 
C -3.93653  -0.861799  -0.615604  -1.06931     0.40805     1.14956  
C -4.63515   0.0377306  0.225572   1.13943    -0.330224   -0.266305 
N -6.05961  -0.0631791  0.258434  -1.02143     0.270321    0.0533526
O -6.69585   0.779469  -0.360576   0.451885   -0.530793    0.448262 
O -6.54967  -0.974942   0.900738   0.226439    0.320633   -0.349292 
C -3.95232   0.993721   1.00047   -0.973109   -0.835442   -1.17119  
C -2.59998   1.088      0.853359   0.870732   -0.0598486   0.0414789
C  2.59282   0.19116    1.02258    0.323834    0.0200119  -1.05452  
C  3.95384   0.452481   0.921109  -0.251051   -0.474945   -0.0404763
H  7.40488   1.5506    -0.967614   0.0588066  -0.313623    0.0259162
H  5.94508   1.2464    -1.84535   -0.908896    0.480214   -0.289499 
H  7.16432   0.0764915 -1.97771    0.468359   -0.235205    0.165277 
H  7.91559   0.374263   1.01321   -0.207823   -0.276864   -0.322584 
H  6.35799   0.611445   1.8041     0.504183    0.00675862  0.629032 
H  6.87206  -1.02072    1.48713    0.263949   -0.379055   -0.168438 
H  4.64139  -1.53215   -1.76369    0.00262156  0.850281    0.200274 
H  2.33226  -1.77131   -1.74084   -0.143575    0.409096    0.311487 
H  0.172926 -1.52557   -0.265073  -0.730371    0.0542137  -0.294512 
H -0.167121  1.53444   -0.0213037 -0.200284   -0.881795    0.426983 
H -2.05023  -1.49221   -1.33337    0.00716174  0.273941    0.203666 
H -4.47141  -1.6613    -1.09737   -0.161037    0.100769   -0.23585  
H -4.53545   1.64974    1.5973    -0.169219    0.428413    0.457569 
H -2.00461   1.83014    1.38762   -0.412944   -0.157408   -0.0521021
H  2.0114    0.694023   1.76995   -0.129923    0.0517756   0.228177 
H  4.33246   1.17624    1.62657    0.340477   -0.177347    0.0831612
36
Energy=-233.358816185 Properties=species:S:1:pos:R:3:forces:R:3
C  0.541282  4.57395  -2.89861    0.698292   -0.752621  -0.929314  
N  1.04563   4.15314  -1.61564   -0.253437    1.38515   -0.0379941 
C  2.28259   4.6626   -1.14796    0.638636   -0.245117   1.05471   
C  0.476902  3.07393  -0.980771  -0.55336    -1.5106     0.656622  
C  0.440499  1.79795  -1.59607   -0.741384    0.208033   1.0598    
C -0.258965  0.740095 -1.0304     0.569155    0.446213  -0.0490401 
C -0.853621  0.819327  0.238268   0.484771    0.279685  -0.623285  
C -1.55535  -0.289192  0.816947  -0.570377   -0.382301   0.188183  
C -1.77636  -1.47895   0.197718  -0.204683    0.596261   1.08533   
C -2.50552  -2.57066   0.793327  -0.324289   -0.59627   -0.173059  
C -3.39433  -2.44818   1.88749    0.329323   -0.38136   -0.185499  
C -4.07248  -3.54279   2.37537    0.25817     0.19291   -0.265247  
C -3.91338  -4.7957    1.76669   -1.00142     0.725577   0.715882  
N -4.72313  -5.87016   2.20346    0.167868   -1.00883    0.0549636 
O -5.56804  -5.67732   3.05417   -0.0677791   0.18554    0.0470293 
O -4.50283  -6.96776   1.7057    -0.139613    0.256882   0.0774268 
C -3.12121  -4.93828   0.666372   1.08899     0.856266  -0.988615  
C -2.4061   -3.84393   0.191183  -0.360506   -0.0269835  0.639766  
C -0.705662  2.05155   0.87992   -0.544548    0.403574   0.399922  
C -0.100375  3.15205   0.317621   0.249272    0.0241558 -1.32802   
H -0.465714  4.91984  -2.80411   -0.708542    0.508719   0.137645  
H  0.493777  3.67522  -3.51602   -0.0537433  -0.0133319 -0.546139  
H  1.13716   5.32913  -3.47292   -0.223122   -0.629696   1.02616   
H  2.45688   5.7314   -1.31084   -0.334541   -0.212339  -0.00731614
H  2.3687    4.41976  -0.0760657 -0.116695    0.427607  -0.113022  
H  3.09478   4.09409  -1.59092    0.599395    0.0123718 -0.464996  
H  0.987281  1.62055  -2.48723    0.128915    0.0566599 -0.738999  
H -0.285854 -0.18579  -1.56711    0.0628704  -0.236171  -0.181317  
H -1.98793  -0.141776  1.81967    0.394169    0.0246798 -0.524191  
H -1.38158  -1.66316  -0.774623   0.198406   -0.141979  -0.37099   
H -3.5512   -1.4976    2.35753   -0.00333622  0.220728   0.0346442 
H -4.75347  -3.43352   3.20045   -0.0612637  -0.0901781  0.112657  
H -3.05229  -5.84931   0.120023  -0.0349285  -0.593807  -0.00416764
H -1.75334  -4.00583  -0.641323   0.161222    0.148219  -0.300821  
H -1.2194    2.19965   1.81823    0.0832028  -0.0732641  0.23968   
H -0.173113  4.13073   0.762825   0.184919   -0.0643765  0.301607  
36
Energy=-232.894360846 Properties=species:S:1:pos:R:3:forces:R:3
C  0.251443  4.59801  -3.13595   -0.537378  -0.126751   0.483506 
N  1.05859   3.4617   -2.76352   -0.274877   0.378198   0.247733 
C  2.34676   3.23971  -3.31352    0.22377   -0.270928  -1.26978  
C  0.459043  2.41435  -2.1041    -0.986854  -1.63409    0.756291 
C -0.663417  1.74807  -2.65563    0.483261  -0.152546   1.08071  
C -1.36481   0.790936 -1.93435    0.906696   0.344603  -0.579554 
C -0.93627   0.323544 -0.682424  -1.47786    0.581444  -1.35118  
C -1.94035  -0.551497 -0.0604452  1.45482   -0.972567   1.79196  
C -1.77583  -0.830874  1.25966   -0.83948    0.281328  -0.0979262
C -2.49578  -1.75326   2.12492   -0.543403  -1.31203   -0.588275 
C -3.88935  -1.97463   2.01934    0.501849  -0.144228   0.251673 
C -4.49701  -3.00388   2.70307    0.256421   0.170193   0.119797 
C -3.72943  -3.87184   3.49239   -1.2112     0.120082  -0.784894 
N -4.36305  -4.99384   4.076      0.214441  -0.791481   0.731062 
O -5.57339  -5.02076   4.17156   -0.04508    0.146582  -0.173665 
O -3.63239  -5.8885    4.48433   -0.244279   0.212517  -0.132679 
C -2.37492  -3.73371   3.56157    1.18492    1.02104   -0.475101 
C -1.7602   -2.67454   2.90197   -0.682427   0.319891   0.172303 
C  0.239433  0.91044  -0.207818  -0.280312  -0.108348   1.02464  
C  0.913833  1.92515  -0.847513  -0.657643   0.649173  -1.15105  
H  0.889084  5.36378  -3.52277    0.373429   0.380641  -0.442749 
H -0.140535  4.98143  -2.19227   -0.364111   0.216729   0.0317505
H -0.625482  4.46874  -3.82114    0.760757  -0.385631   0.266638 
H  3.20655   3.33758  -2.6424    -0.263236  -0.010643   0.16338  
H  2.35494   2.25273  -3.80461    0.33231   -0.103302   0.329268 
H  2.4613    3.92583  -4.14728    0.33062    0.362228  -0.0213907
H -0.962068  1.94476  -3.65399   -0.301985   0.461906  -0.545676 
H -2.23099   0.356798 -2.38965   -0.311135  -0.141205  -0.123747 
H -2.64669  -1.17254  -0.63464    0.507103   0.785197   0.0769721
H -1.09929  -0.259625  1.85228    0.792087   0.33533   -0.0195699
H -4.49642  -1.33928   1.40537   -0.007967   0.224669  -0.184724 
H -5.55533  -3.1677    2.60511   -0.129211  -0.0667935  0.0969733
H -1.74991  -4.4295    4.06996    0.0742663 -0.397945   0.415903 
H -0.702306 -2.56647   3.02261    0.329794   0.118248  -0.186677 
H  0.56666   0.655822  0.78937    0.203175  -0.184102   0.0519884
H  1.7018    2.47813  -0.363138   0.228718  -0.307406   0.0361035
36
Energy=-232.300082366 Properties=species:S:1:pos:R:3:forces:R:3
C -0.201666   3.71346    4.01501  -0.559585   0.699946    0.784479 
N -1.24097    2.71862    4.13088  -0.0950794 -0.489998   -1.90197  
C -1.90471    2.36001    5.33418   0.319563   1.5761      1.41024  
C -1.36596    1.82787    3.09061  -0.0365728 -1.7187     -1.73773  
C -0.278609   1.01209    2.69037  -1.12685    0.230397   -0.538184 
C -0.347535   0.219435   1.55228  -0.346679   0.312261    0.66533  
C -1.52735    0.0663186  0.807971  1.57536    0.658044    1.6508   
C -1.41042   -0.835682  -0.316954 -1.04214   -0.291043   -2.31297  
C -0.879769  -0.524665  -1.52918  -2.00281    0.440473    1.56278  
C -1.14012   -1.24292   -2.77301   1.22582   -1.70877    -0.738908 
C -2.12978   -1.13397   -3.77845   0.59074    0.0801725   1.00651  
C -2.12668   -1.97391   -4.86958   0.316832  -0.270527    0.136474 
C -1.11453   -2.9332    -5.01412  -0.381266   0.762708   -0.393846 
N -1.04521   -3.70857   -6.19553  -0.862711  -0.456893   -1.11098  
O  0.032119  -3.98187   -6.68486   0.0206616  0.0552076   0.440682 
O -2.11633   -4.02987   -6.69601   0.340841   0.0842085   0.154373 
C -0.104247  -3.02031   -4.1029    0.560916   0.629399    1.20613  
C -0.121894  -2.19884   -2.98055  -0.72431   -0.272834   -0.762101 
C -2.62223    0.789289   1.28811  -0.354847  -0.13601    -0.988488 
C -2.57264    1.65557    2.35617   1.45539    0.476652    0.576672 
H  0.701153   3.38124    4.48101   1.05039   -0.2827      0.198909 
H -0.573514   4.53418    4.63091   0.148392   0.441033   -0.024687 
H  0.0408257  4.14739    3.01097  -0.696391  -0.970176    0.65216  
H -2.26254    1.33479    5.47599   0.459575   0.246558   -0.569126 
H -1.22357    2.64436    6.15305  -0.0525157 -0.523264    0.202232 
H -2.73345    3.05061    5.4579   -0.809304   0.00880974  0.220002 
H  0.598546   0.96453    3.28446   0.644129   0.303652    0.288439 
H  0.523674  -0.339014   1.27809   0.280137  -0.217878   -0.154739 
H -1.97258   -1.77919   -0.227086  0.13905    0.41549    -0.145596 
H -0.333052   0.379964  -1.66327   0.229319   0.645827    0.0911062
H -2.9025    -0.394729  -3.70375  -0.146763   0.221216    0.149101 
H -2.87832   -1.87291   -5.63201  -0.0871441 -0.080476   -0.0828336
H  0.731525  -3.66742   -4.2292    0.240436  -0.523165   -0.244649 
H  0.658177  -2.33229   -2.2601    0.17204    0.147106    0.260997 
H -3.53071    0.781285   0.704251 -0.208342  -0.223214   -0.012495 
H -3.38087    2.33338    2.57674  -0.236274  -0.269612    0.0618872
36
Energy=-232.398928631 Properties=species:S:1:pos:R:3:forces:R:3
C -3.44689    5.19507   1.13719    0.336733    0.715017   0.334982 
N -2.49775    4.8062    0.121598   0.0212686  -1.17396    0.60345  
C -2.19146    5.62863  -0.993711   0.999977    1.13861    0.563441 
C -2.18529    3.46951   0.0388766  0.220547   -2.28689   -0.532002 
C -3.19263    2.4929   -0.159937   1.2324     -0.224052   0.122731 
C -2.90833    1.13512  -0.0974078  0.120227    0.728336  -0.28291  
C -1.60055    0.641523  0.0269772 -1.84514     0.362232   1.1208   
C -1.50814   -0.793388  0.329716   2.29781    -1.01335   -1.41875  
C -0.343713  -1.36841  -0.0718659  0.137784    0.0604041  0.816074 
C  0.191076  -2.73951  -0.0933577 -1.86615    -1.62841    0.332671 
C  0.687779  -3.44927   1.02544   -0.155061    0.405252  -0.752802 
C  0.86694   -4.81367   0.976378   0.20409    -0.104726  -0.479522 
C  0.524857  -5.52537  -0.182083  -0.218693    0.200261   0.99624  
N  0.589905  -6.93867  -0.182288   0.766979   -1.29155    0.597371 
O -0.388472  -7.59216  -0.483116   0.035331    0.415177  -0.237168 
O  1.65054   -7.43543   0.177298  -0.390408    0.25373   -0.115693 
C -0.0232553 -4.88599  -1.25416   -0.251237    1.33237   -0.439543 
C -0.173138  -3.50346  -1.22357    0.615818   -0.14777    0.541679 
C -0.60805    1.62182   0.104055   0.575134   -0.507751   0.473575 
C -0.854446   2.97527   0.137673  -1.40513     0.476046   0.0926751
H -4.35364    5.54161   0.689622  -1.00713     0.112629  -0.276588 
H -2.98153    6.07171   1.59119   -0.11734     0.275874   0.453276 
H -3.69483    4.49169   1.97324    0.619563    0.151066  -1.21659  
H -3.00132    5.90154  -1.67845   -0.202671   -0.168229   0.215149 
H -1.73159    6.53404  -0.564645  -0.352914    0.423574  -0.347071 
H -1.37591    5.18752  -1.55881   -0.147791   -0.376884  -0.174373 
H -4.18155    2.78941  -0.402299  -0.674086    0.330527   0.17617  
H -3.72138    0.448038 -0.211044  -0.262057   -0.287333   0.0209123
H -2.32062   -1.45646   0.668116   0.309957    0.959901  -0.191428 
H  0.466804  -0.76616  -0.411861   0.207657    1.00831   -0.372467 
H  0.936556  -2.93259   1.93115   -0.046231    0.236642   0.172415 
H  1.23474   -5.34218   1.83769    0.0915002  -0.111802   0.0501264
H -0.384878  -5.40394  -2.111     -0.00603892 -0.458401  -0.369389 
H -0.556879  -3.02998  -2.10331   -0.236028    0.309217  -0.10112  
H  0.406488   1.3027    0.291592   0.176238   -0.0391199 -0.0875842
H -0.0851736  3.68739   0.387484   0.215089   -0.0749467 -0.288732 
36
Energy=-232.521466387 Properties=species:S:1:pos:R:3:forces:R:3
C  0.308564  -2.27952  -4.81871    0.393688   0.253355    0.0902177 
N  0.260237  -3.01505  -3.57802   -0.55105    0.885366    1.00214   
C  0.27171   -4.4325   -3.49261    0.339473  -0.875774   -1.77873   
C -0.168323  -2.35184  -2.4521    -0.974577   1.1558      1.71385   
C -1.42932   -1.70629  -2.41784    0.962616   0.0657654   0.873953  
C -1.80811   -0.912002 -1.34364    0.329162  -0.589664   -0.278265  
C -1.03998   -0.805909 -0.173968  -0.392621  -0.51142    -1.86001   
C -1.61699    0.026469  0.857067   0.394862   1.73661     1.99898   
C -1.64281    1.38556   0.86203   -0.540369  -1.10781    -0.686991  
C -2.09531    2.36721   1.84776   -0.0439863 -0.670329    2.017     
C -3.39489    2.37939   2.40735    0.679333   0.144708   -0.209097  
C -3.68241    3.14609   3.51441    0.234937   0.331769   -0.171651  
C -2.67323    3.9043    4.12453   -1.22945   -0.695728    0.00784807
N -2.9722     4.58157   5.32992    0.413295   0.618016    1.09261   
O -4.03231    5.16075   5.45438   -0.0681336 -0.278715   -0.239539  
O -2.10676    4.56138   6.19688   -0.258728   0.00734339 -0.360161  
C -1.39328    3.86199   3.65706    0.751252  -0.541232   -1.11701   
C -1.10471    3.11767   2.51798   -0.783107   0.131954   -0.180811  
C  0.14584   -1.54466  -0.181492   0.2983     0.581275    0.687481  
C  0.60185   -2.27018  -1.25822   -0.644718   0.205909   -1.44714   
H  0.313743  -2.96682  -5.63737   -0.24769   -0.464379   -0.586135  
H  1.29527   -1.81311  -4.81148    0.171626   0.421114   -0.287288  
H -0.432071  -1.46509  -5.02694    0.228264  -0.887027    0.639121  
H -0.0126281 -4.9228   -2.5556    -0.0424428  0.759894   -0.198944  
H -0.352905  -4.80166  -4.32263   -0.341502  -0.381239    0.31958   
H  1.26874   -4.75377  -3.77857    0.57349   -0.512478    0.241278  
H -2.1257    -1.85567  -3.20356   -0.252012   0.084606   -0.711986  
H -2.75465   -0.414881 -1.39832   -0.327643   0.20891     0.0448908 
H -1.88712   -0.497628  1.78801    0.0605043  0.267003   -0.333471  
H -1.38402    1.93376  -0.0141757  0.636485  -0.0693229  -0.88616   
H -4.17973    1.79187   1.97374   -0.0676434 -0.229082   -0.178761  
H -4.67159    3.13746   3.9362    -0.112761   0.100913    0.074179  
H -0.583231   4.34514   4.15063    0.208676   0.424235    0.348607  
H -0.100655   3.15097   2.14903    0.273611  -0.226742   -0.181774  
H  0.820205  -1.42983   0.654176  -0.022973  -0.123477    0.260674  
H  1.60303   -2.66728  -1.29353   -0.0481675 -0.220129    0.281511  
36
Energy=-232.710229354 Properties=species:S:1:pos:R:3:forces:R:3
C -5.74687  -2.68297  -1.82513  -0.713872    -0.364754  -1.08203  
N -4.66     -2.21987  -2.65366  -0.191142     0.688227   0.702413 
C -4.49986  -2.60101  -4.01148  -1.20453      0.839472  -0.881474 
C -3.57044  -1.68209  -2.00957   2.05107      0.619073   1.11654  
C -2.83708  -2.43423  -1.05852   0.118333     1.21742   -0.292453 
C -1.83039  -1.85547  -0.297003 -0.327582    -0.353356  -0.983462 
C -1.38154  -0.542905 -0.509385 -0.587244    -1.68553    0.689924 
C -0.394982 -0.155735  0.503916  0.85038      2.31698   -0.616616 
C -0.360545  1.13316   0.934458 -0.156705    -0.737576   0.454534 
C  0.602835  1.80176   1.79339   1.48635     -0.273511   0.0352083
C  1.27827   1.13883   2.84528  -0.12766      0.535205  -0.394256 
C  2.32497   1.74184   3.50625  -0.0957625    0.37951    0.0131249
C  2.7582    3.01763   3.11866   0.24295     -1.00391    0.039306 
N  3.91331   3.57714   3.71387   0.831665     0.124517   1.37379  
O  4.85372   3.90876   3.02074  -0.416588     0.0625024 -0.223555 
O  3.91428   3.65368   4.93664  -0.0479343   -0.0786705 -0.449347 
C  2.17888   3.65755   2.06345  -1.10506     -0.273838  -0.981672 
C  1.09812   3.0688    1.41528  -0.210957    -0.377394   0.669388 
C -2.03978   0.144193 -1.53242   0.217488     1.00537    0.638598 
C -3.10149  -0.359845 -2.24822  -0.701465    -1.33539    0.520445 
H -5.43321  -3.45847  -1.15969   0.212759    -0.488954   0.775264 
H -6.42612  -3.15454  -2.53746  -0.350954    -0.0339681  0.131835 
H -6.34912  -1.93003  -1.25454   0.943425    -0.118759  -0.566003 
H -4.24685  -3.64207  -4.23817  -0.00255138  -0.065809   0.331206 
H -5.44816  -2.32253  -4.49988  -0.000829991 -0.542227  -0.301175 
H -3.77954  -1.94359  -4.48896   0.420578    -0.0794672  0.124614 
H -3.02217  -3.47201  -0.942889 -0.426129    -0.601631   0.229005 
H -1.34457  -2.46539   0.436501  0.178111    -0.179559   0.282907 
H  0.472774 -0.797161  0.727241 -0.816504     0.0901373 -0.123713 
H -1.17526   1.7906    0.736356 -0.566661     0.230549  -0.66537  
H  0.981627  0.153942  3.14722  -0.161824    -0.214136  -0.0365744
H  2.83677   1.22225   4.29653   0.0661545    0.023171   0.155329 
H  2.54301   4.58105   1.67904   0.271131     0.507748   0.0521568
H  0.634779  3.62405   0.626363 -0.198669    -0.0309804 -0.338854 
H -1.79876   1.1865   -1.68006   0.236312     0.115012  -0.156176 
H -3.70057   0.263224 -2.8918    0.283914     0.0845273 -0.242854 
36
Energy=-232.973749746 Properties=species:S:1:pos:R:3:forces:R:3
C -1.55549   -3.30581   4.47062  -0.513014    1.00936    0.723327 
N -0.322735  -2.8016    3.91968  -0.399733   -0.989292   0.919614 
C  0.852958  -2.82988   4.71143   1.49815    -0.376945  -0.546819 
C -0.350346  -2.03065   2.78122  -0.11006     1.25865   -1.38779  
C -1.08617   -0.820546  2.73391   0.479046   -0.550892  -1.08957  
C -1.2414    -0.112385  1.54955   0.328558   -0.287551   0.556299 
C -0.57636   -0.465037  0.365161 -0.242098    0.0556745  1.11672  
C -0.735431   0.329066 -0.819103 -0.201268    0.0378688 -0.977028 
C -1.77115    1.16827  -1.08524   1.24576    -0.69853   -0.245412 
C -1.91775    1.88751  -2.32606  -0.50103     0.609529  -0.542198 
C -1.32233    1.52175  -3.55646  -0.185158    0.446059   0.515554 
C -1.53843    2.26348  -4.69629  -0.25808     0.213348   0.15885  
C -2.38499    3.38034  -4.65703   0.248293   -1.21752   -0.211544 
N -2.70717    4.05087  -5.8603    0.433949    1.16555   -1.48995  
O -3.55258    3.5866   -6.5982    0.104198   -0.109958   0.427918 
O -2.06923    5.06503  -6.11633  -0.365293   -0.466061   0.292271 
C -3.03263    3.72147  -3.50691  -0.0286903  -0.393213   1.27627  
C -2.79027    2.99748  -2.3442    0.498263   -0.263576  -0.507252 
C  0.237991  -1.59601   0.463713  0.0861136  -0.418012  -0.614731 
C  0.348157  -2.37766   1.5909   -0.97097     0.106539   1.09604  
H -2.00919   -3.99468   3.79074  -0.22301    -0.743809  -0.435846 
H -2.23303   -2.45228   4.53062  -0.531422    0.0324488  0.299369 
H -1.52301   -3.76475   5.49215   0.557784    0.437426  -1.0036   
H  0.736293  -3.14324   5.75423  -0.297804    0.0299994 -0.460081 
H  1.56522   -3.49076   4.19059   0.260717   -0.337124   0.500073 
H  1.35005   -1.86504   4.67922   0.00180706  0.49397    0.332715 
H -1.49929   -0.413299  3.62166  -0.48773     0.0348112  0.57391  
H -1.84678    0.770305  1.57015  -0.123836    0.308481   0.037736 
H  0.0184887  0.174463 -1.60778  -0.347599    0.0522842  0.459093 
H -2.52599    1.34326  -0.353918 -0.322742    0.0967825  0.323115 
H -0.68826    0.659681 -3.6193    0.0986013  -0.192484   0.0547973
H -1.08863    1.96789  -5.6273    0.070025    0.0146454 -0.118895 
H -3.7561     4.50111  -3.46245  -0.223048    0.519158  -0.158945 
H -3.27489    3.32699  -1.44869  -0.134981   -0.0899966  0.323353 
H  0.70246   -1.96665  -0.438054  0.233115    0.0919658 -0.115069 
H  0.832262  -3.34022   1.57046   0.32318     0.120409  -0.0822865
36
Energy=-232.600141142 Properties=species:S:1:pos:R:3:forces:R:3
C -4.88038    4.10439  -0.837722  -0.476715    1.04211     -0.963783 
N -3.57526    4.1184   -1.45212   -0.00596391 -0.228142     0.81154  
C -3.25725    4.93389  -2.56937    0.193688    1.64331      0.614019 
C -2.72808    3.07519  -1.16024    1.36589    -1.91782      0.28244  
C -3.09048    1.73546  -1.44629    1.03479     0.397954     0.725643 
C -2.31041    0.667385 -1.02321   -0.115113    0.628132    -0.25956  
C -1.05824    0.840493 -0.413669  -1.47339     0.330078    -1.04902  
C -0.303955  -0.33462  -0.0712462  0.933357   -0.91645      1.24025  
C -0.781781  -1.45914   0.524522   0.775958    2.3505       0.0742317
C  0.057445  -2.48351   1.12455    0.608323   -1.89263     -0.576017 
C  0.813133  -2.50819   2.3206    -0.519937    0.340423    -1.00747  
C  1.55946   -3.61312   2.66442   -0.19215    -0.389741    -0.31239  
C  1.55239   -4.74858   1.84207   -0.403122    0.737861     1.06224  
N  2.21098   -5.92275   2.2766     1.58337    -1.08768      0.22208  
O  1.76181   -6.549     3.21511   -0.175644    0.360636    -0.209062 
O  3.24455   -6.22688   1.69327   -0.643839    0.160497     0.114056 
C  0.780525  -4.78861   0.719045  -0.705871    0.692705    -0.67999  
C  0.0528389 -3.66274   0.347991   0.625739    0.0447259    0.768914 
C -0.665859   2.1709   -0.246233   0.567341   -0.123282     0.604705 
C -1.44717    3.25718  -0.567496  -1.54929    -0.223632    -0.234835 
H -5.26991    3.1126   -0.752757  -0.12047    -0.713761     0.298528 
H -5.51719    4.61656  -1.56113   -0.401574    0.148556     0.142121 
H -5.01046    4.63562   0.14007    0.674635   -0.337468    -0.58202  
H -3.74883    4.72673  -3.52575   -0.176624   -0.259245     0.154439 
H -3.47466    5.96406  -2.24251   -0.273187    0.129411    -0.554089 
H -2.18112    4.94778  -2.71362    0.154396   -0.376319    -0.164575 
H -3.9519     1.52962  -2.02955   -0.748024   -0.0399937   -0.13621  
H -2.66192   -0.322153 -1.23129   -0.0527558  -0.363481    -0.0899011
H  0.786245  -0.245482 -0.204745  -0.446793   -0.0423343    0.250884 
H -1.82844   -1.58543   0.678759  -0.594336    0.000740824  0.0344571
H  0.818815  -1.66178   2.9784    -0.0546257   0.297031     0.0483206
H  2.12038   -3.62278   3.58188    0.0989767  -0.00425764   0.0740176
H  0.673545  -5.66494   0.124224   0.209687   -0.515992    -0.238624 
H -0.498951  -3.71254  -0.567659  -0.273905    0.126564    -0.176109 
H  0.24613    2.36598   0.298295   0.276627   -0.0201929   -0.109981 
H -1.19173    4.25506  -0.250845   0.300556    0.0211962   -0.179247 
36
Energy=-232.433193605 Properties=species:S:1:pos:R:3:forces:R:3
C  2.05108    2.25008  -4.24586  -0.393582   0.224362   -0.0137777
N  2.23752    2.2326   -2.81503  -1.07785   -0.169738    0.526029 
C  3.47099    2.52287  -2.1751    1.43376    0.103398   -1.19926  
C  1.29421    1.59224  -2.04606  -1.39263   -1.33089     1.11362  
C  0.960726   0.234358 -2.27624  -0.500001   0.75564     0.943748 
C -0.0906604 -0.377441 -1.60647   0.543362   0.37075     0.025659 
C -0.796899   0.253877 -0.571061 -0.19691    0.168126   -2.25262  
C -2.03794   -0.39113  -0.130505  0.431299  -0.0683468   2.41739  
C -2.20628   -0.387035  1.21837   0.221216  -1.2425     -1.79024  
C -3.18496   -1.20595   1.90898  -1.6779     0.244496    1.11311  
C -3.28883   -2.61039   2.04658   0.158991   1.04511    -0.372607 
C -4.3362    -3.17916   2.73622  -0.296508   0.387449    0.0855016
C -5.302     -2.36409   3.34325   0.875152  -0.9604     -0.366324 
N -6.29894   -2.97318   4.14099  -1.06315   -0.300473    1.3054   
O -7.18785   -3.61941   3.62427   0.415989   0.0614358  -0.183245 
O -6.21366   -2.78529   5.34865   0.0473936  0.00935118 -0.619216 
C -5.19618   -1.00584   3.29307   0.766197   0.905033   -0.365348 
C -4.16047   -0.426171  2.56776  -0.13963   -0.962442    0.0400135
C -0.374489   1.55337  -0.279759 -0.697455   0.26397     0.301612 
C  0.600137   2.22805  -0.978738  0.610738  -0.596257   -1.225    
H  2.95484    2.57688  -4.71388   0.674776  -0.0270671  -0.332042 
H  1.32221    3.04541  -4.41133  -0.319772   0.0604691  -0.404474 
H  1.66693    1.34364  -4.78064   0.459513   0.358031    0.906019 
H  3.48671    2.68115  -1.09162  -0.571835  -0.224479   -0.456691 
H  4.18259    1.72921  -2.45633   0.284387  -0.217158    0.556188 
H  3.87642    3.3988   -2.67251   0.216529   0.612321    0.202981 
H  1.54253   -0.351593 -2.94165   0.250225  -0.199293   -0.680803 
H -0.321163  -1.39215  -1.85803  -0.176887  -0.346354   -0.0918213
H -2.74546   -0.979773 -0.736488  0.907689   0.490239    0.0332136
H -1.54256    0.164024  1.8437    0.301404   0.329708    0.258828 
H -2.55215   -3.25593   1.61099   0.246806  -0.0378312  -0.174547 
H -4.39699   -4.24753   2.84268  -0.0624782 -0.119658   -0.0294907
H -5.85324   -0.356672  3.8223   -0.545656   0.130944    0.233108 
H -4.14003    0.642066  2.50595   0.198676   0.277005   -0.063138 
H -0.940027   2.11997   0.445103 -0.0342045  0.0210169   0.208967 
H  0.764296   3.2852   -0.849176  0.102339  -0.0159729   0.349252 
36
Energy=-232.871800073 Properties=species:S:1:pos:R:3:forces:R:3
C -4.65929  -4.32755    0.427645    0.699962   0.301025  -0.119694  
N -5.03577  -3.03412   -0.087744    0.231609   0.562231   0.68854   
C -6.18743  -2.83093   -0.892411   -0.760197  -1.5048    -0.610398  
C -4.10931  -2.01781   -0.0904429   1.61998    1.38761   -0.276152  
C -2.8568   -2.17035   -0.735393   -0.239849   0.98088    0.82674   
C -1.85991  -1.21068   -0.619064   -0.615996  -0.175427  -0.173906  
C -2.06754   0.0214429  0.0198293  -0.423147  -1.03045   -0.694003  
C -1.02351   1.00272    0.0847522   1.04174    0.585744   0.491018  
C  0.294535  0.775479  -0.157991   -1.75696    0.275997   1.36409   
C  1.33801   1.74428    0.116505    1.21527    0.986303  -0.895535  
C  1.76598   2.31673    1.3377     -0.576686  -0.378551  -0.823176  
C  2.77384   3.25455    1.36579     0.0597268  0.085454  -0.473871  
C  3.41531   3.63145    0.177494   -0.35007   -0.299526   1.26267   
N  4.52263   4.50857    0.253475    1.52714    0.666031  -0.279031  
O  4.35897   5.68065    0.525873   -0.279464  -0.329939   0.134294  
O  5.61812   4.01783    0.00836232 -0.592362   0.130257   0.0623902 
C  3.07927   3.04928   -1.00856    -0.710968  -0.929849  -0.472653  
C  2.03792   2.12796   -1.04821     0.249324   0.428095   0.800233  
C -3.34847   0.200071   0.548307   -0.0405881  0.401439   0.616894  
C -4.33473  -0.759499   0.534869    0.34479   -1.4054    -0.274411  
H -5.53287  -4.81635    0.802551   -0.669235  -0.42763    0.0169332 
H -4.03426  -4.11967    1.29787     0.181963  -0.112942   0.00389321
H -4.08662  -5.04198   -0.217983   -0.479954   0.637932  -0.0461343 
H -6.55117  -1.811     -1.05575     0.614292  -0.230269   0.328182  
H -6.00864  -3.33269   -1.85762    -0.140303   0.422999  -0.448017  
H -6.97938  -3.42901   -0.451774   -0.608997   0.0946415  0.225768  
H -2.6763   -3.01083   -1.35639     0.121328  -0.740405  -0.10669   
H -0.919906 -1.40587   -1.09271     0.250136  -0.0642999 -0.203794  
H -1.31876   2.0075     0.427601    0.148221  -0.520293  -0.0997675 
H  0.625866 -0.182604  -0.485909    0.185193  -0.395127  -0.250549  
H  1.30749   2.03019    2.26336    -0.217377  -0.153316   0.147933  
H  3.09694   3.67341    2.30207     0.0113646  0.107251   0.0857176 
H  3.60818   3.23724   -1.91308     0.317914   0.366367  -0.362586  
H  1.76668   1.73198   -2.00477    -0.160914  -0.258917  -0.16976   
H -3.53774   1.09052    1.12931    -0.0624823  0.257849  -0.105035  
H -5.23708  -0.655818   1.11479    -0.13441    0.279048  -0.170133  
36
Energy=-233.317393906 Properties=species:S:1:pos:R:3:forces:R:3
C -3.66652  -5.02544   -0.446129   0.297091   0.765093   -0.778365  
N -2.94672  -4.54013    0.674064  -0.286771  -0.76609     0.836389  
C -2.70761  -5.42801    1.79582    1.18444    0.219958   -1.00159   
C -2.42072  -3.27169    0.624736   1.49498    0.57715     0.307791  
C -3.19768  -2.1168     0.516669   0.34608    0.479553    0.469249  
C -2.58815  -0.877573   0.373463  -0.29219   -0.105794   -0.035521  
C -1.2052   -0.688407   0.280968   0.207305  -0.807133   -0.235754  
C -0.552113  0.554636  -0.0288644  0.180198   0.288624    0.340076  
C -1.14481   1.75524   -0.256303  -0.125871  -0.82301     0.22237   
C -0.471445  2.98429   -0.472995   0.898838   0.776443    0.130937  
C  0.883781  3.02338   -0.864355  -0.481112   0.818803   -0.168337  
C  1.52534   4.20888   -1.10613    0.483668   0.42358    -0.25121   
C  0.856364  5.42482   -0.949876   0.397577  -0.267947   -0.484455  
N  1.52172   6.64759   -1.25702    1.40969   -0.257103    0.0617308 
O  2.74357   6.56525   -1.46432   -1.27184    0.244556    0.103407  
O  0.898699  7.68953   -1.26172   -0.0882296 -0.130729   -0.0371361 
C -0.466502  5.38807   -0.582566  -1.15712    1.45529     0.750033  
C -1.11145   4.22776   -0.265273   0.378821  -0.973452   -0.450043  
C -0.41438  -1.85571    0.447909  -0.367577   0.301973    0.0589429 
C -1.00605  -3.0812     0.681079  -0.748091   0.859685   -0.760408  
H -2.95804  -5.46447   -1.14889    0.097866  -0.37637    -0.357562  
H -4.05914  -4.13459   -0.922409  -0.541281  -0.0608572  -0.399269  
H -4.43186  -5.74513   -0.23927   -0.441237  -0.195064    0.397534  
H -2.64062  -6.49777    1.53493   -0.143693   0.534554   -0.171769  
H -1.75397  -5.11422    2.20064    0.242628  -0.184001    0.479699  
H -3.47201  -5.25617    2.50672   -0.834687  -0.134911    0.976468  
H -4.25755  -2.13755    0.739274   0.0246264 -0.199248   -0.50598   
H -3.23205  -0.0182917  0.327745  -0.10858    0.204972   -0.00243683
H  0.545795  0.485063   0.0293227 -0.57977    0.187891   -0.152148  
H -2.21745   1.85697   -0.254455  -0.209442  -0.244846    0.101094  
H  1.4257    2.15189   -1.09237    0.309974  -1.00009    -0.0355625 
H  2.54626   4.25603   -1.48315   -0.208764  -0.176324    0.237105  
H -1.02062   6.33021   -0.452372   0.404171  -0.348867   -0.129134  
H -2.1157    4.24959    0.0984763 -0.380384  -0.00684097  0.0196109 
H  0.674331 -1.77388    0.35485   -0.483521  -0.107237    0.157023  
H -0.354237 -3.90832    0.685328   0.392211  -0.972217    0.307225  
36
Energy=-231.346136977 Properties=species:S:1:pos:R:3:forces:R:3
C -5.81451  -3.07672      1.256     -0.0125317  0.177773   1.08037  
N -5.69373  -1.67632      1.06907   -0.55061    0.95166   -0.504238 
C -6.71565  -0.736951     1.49293   -0.0662233 -1.51163   -0.265412 
C -4.52206  -1.21519      0.518968   1.37579    1.39622    0.0491207
C -4.08466  -1.55367     -0.762914   0.0852511  0.962355   0.0108916
C -2.84189  -1.12631     -1.21079    1.29031    0.0786047 -0.222123 
C -1.93766  -0.391996    -0.436149   1.95399    0.424841   3.73758  
C -0.37758  -0.126635    -0.0984039 -1.43634   -0.449101  -4.14364  
C  0.161262  1.11149     -0.243811  -1.05406   -0.910788   0.401154 
C  1.5214    1.39632     -0.526404   1.70324   -0.103452   0.754752 
C  2.38465   0.414365    -1.05733   -0.001328   1.00723   -0.0883382
C  3.68958   0.697161    -1.36173    0.94809    0.182868  -0.311347 
C  4.2136    1.97135     -1.13306   -0.4849    -0.808508   0.168713 
N  5.57123   2.24785     -1.47103    0.971555   0.734532  -1.76814  
O  5.72765   2.74867     -2.59681   -0.134924  -0.53128    1.4675   
O  6.48108   1.96777     -0.717686  -0.678062   0.0425486 -0.139592 
C  3.3711    2.93196     -0.629434   0.789875   1.64671    0.642416 
C  2.08832   2.66159     -0.249508  -0.726941  -1.06646   -0.534705 
C -2.40587   1.11818e-06  0.845639  -1.12584   -0.0977069 -0.309137 
C -3.67502  -0.342174     1.26806    0.166214  -0.964631  -0.747465 
H -6.42618  -3.22075      2.14689   -0.183786  -0.2894     0.0856965
H -4.81777  -3.41852      1.50954    0.190158  -0.554891  -0.173288 
H -6.24397  -3.63988      0.45295   -0.21505   -0.331069  -0.721699 
H -7.35166  -0.331269     0.688036   0.359988  -0.143488   0.0083092
H -7.33495  -1.33345      2.15054   -0.498668   0.240308   0.299817 
H -6.25489   0.0403891    2.04309    0.268001   0.982422   0.454084 
H -4.76867  -1.9734      -1.49041    0.18703   -0.372872   0.300336 
H -2.56852  -1.3871      -2.21693    0.196242  -0.131763  -0.277177 
H  0.265187 -1.01848     -0.169774  -0.450346   0.478179   0.13859  
H -0.436671  1.99857     -0.115481  -0.444978  -0.0093785 -0.219271 
H  2.04114  -0.537188    -1.34315   -0.566448  -0.874909  -0.066766 
H  4.34824  -0.024529    -1.84339   -0.290988  -0.0413806  0.271888 
H  3.75505   3.94592     -0.439439  -0.0651535 -0.503219  -0.1368   
H  1.49256   3.4155       0.217395  -0.223048   0.282962   0.0630476
H -1.72987   0.55083      1.50916   -0.626623  -0.188978  -0.182139 
H -3.90133  -0.105344     2.26891   -0.648896   0.295705   0.877022 
36
Energy=-231.314137285 Properties=species:S:1:pos:R:3:forces:R:3
C -2.46001    -0.569396   -5.35617  -0.247372   0.926043    0.880459 
N -2.44329    -1.66519    -4.4573   -0.411921  -1.64474     0.099531 
C -2.34653    -3.02779    -4.948    -0.57141    0.849817   -0.234751 
C -2.39634    -1.41976    -3.10615   0.924638  -0.286982    1.42238  
C -3.41496    -0.774759   -2.40223  -0.076979  -0.815946    0.763028 
C -3.2508     -0.475665   -1.05639  -0.110356   0.30897     0.363425 
C -2.08476    -0.738879   -0.329761  4.27139    2.90248    -0.640366 
C -1.39179     0.337279    0.721095 -3.12025   -3.06719     0.407839 
C -0.200707    0.747128    1.22884  -1.27367   -1.24646    -2.13363  
C -0.00559523  1.25274     2.53943  -0.406697   1.24424     1.3279   
C -0.656445    0.700782    3.66329   0.714057   0.45257    -0.143894 
C -0.426325    1.17357     4.9278    0.147302   0.00766009  0.678025 
C  0.45077     2.23938     5.14037  -0.715025  -1.10645     0.404136 
N  0.674321    2.67226     6.48103   1.41405    1.4427     -0.112809 
O  1.26834     3.75852     6.58021  -0.699382  -1.01257     0.172886 
O  0.362547    1.97755     7.42654  -0.21804    0.0753836  -0.390499 
C  1.0956      2.76857     4.04932   0.937191   1.86737     0.0350252
C  0.832844    2.36725     2.77149  -0.409679  -1.18271    -0.131786 
C -1.07208    -1.44527    -1.03073  -0.535565  -0.0109525   0.024595 
C -1.25917    -1.82812    -2.344    -0.826722   0.743493    0.229015 
H -1.58459     0.0545981  -5.17494   0.332353   0.196703   -0.175983 
H -3.31989     0.00824809 -5.03753  -0.404931   0.663903   -0.546224 
H -2.49723    -0.809908   -6.39888  -0.175892  -0.398207   -0.304657 
H -2.96081    -3.77855    -4.42268   0.229644   0.595366    0.101746 
H -2.70711    -2.94168    -5.96503  -0.0342466 -0.459705   -0.334877 
H -1.32586    -3.30607    -4.95267   1.12281   -0.84392    -0.0890907
H -4.40721    -0.67747    -2.82563   0.278253   0.39012    -0.196737 
H -4.07856    -0.00846945 -0.554796 -0.162775   0.311969    0.170227 
H -2.30647     0.417536    1.32982   0.67612    0.876699    0.610125 
H  0.694527    0.736248    0.629393  0.125307  -0.169338   -0.304216 
H -1.25643    -0.159797    3.59575  -0.679359  -0.76708    -0.476968 
H -0.859148    0.710749    5.81387  -0.0973287  0.0904657  -0.335387 
H  1.79356     3.60879     4.18541  -0.35034   -0.410053    0.124309 
H  1.29236     2.86269     1.94403   0.244045   0.0862371  -0.267894 
H -0.124011   -1.65259    -0.521975 -0.437087   0.0680569  -0.30972  
H -0.419812   -2.25068    -2.81932   0.547859  -0.677947   -0.685171 
36
Energy=-231.169956894 Properties=species:S:1:pos:R:3:forces:R:3
C -4.50812  -4.04536   2.11439   -1.61529  -0.856748  -0.632533 
N -4.91494  -2.81653   1.53026   -0.105928  0.57906    0.0823474
C -6.21796  -2.23568   1.79414    1.30156   0.581935  -0.316015 
C -3.94357  -2.12243   0.850025   0.890059  1.96699   -0.125904 
C -3.34397  -2.58254  -0.323816  -0.30863   0.91248   -0.225154 
C -2.30018  -1.87011  -0.898851   1.17595   0.428035  -0.26194  
C -1.7491   -0.706002 -0.352898   1.55387   2.00104    3.74428  
C -0.371906  0.128602 -0.112858  -0.859929 -1.49938   -4.13389  
C -0.259035  1.43499  -0.466515  -1.30457  -1.82984    0.297873 
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C  1.43167   3.17487  -0.189433   0.491668 -0.520774  -0.786004 
C  2.6059    3.78497  -0.54217    0.790003  0.473675  -0.030678 
C  3.30579   3.37746  -1.67994   -0.10725   0.0337665  0.573849 
N  4.54934   3.98949  -2.01362    0.660874  1.02577    1.06804  
O  5.08255   4.65269  -1.10891   -0.456352 -0.734949  -1.11937  
O  5.00433   3.87545  -3.13335   -0.202574 -0.195373   0.225579 
C  2.79706   2.32867  -2.40621    0.46031  -0.265075  -1.91234  
C  1.59447   1.7494   -2.12125   -0.766226 -0.107353   1.27035  
C -2.39594  -0.208059  0.808781  -1.05465  -0.535018  -0.266813 
C -3.49227  -0.858407  1.33924    0.525658 -0.94437   -0.534482 
H -4.42627  -4.77141   1.30525    0.302093 -0.511118  -0.0659781
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H -6.50898  -1.78853   0.852257  -0.401452  0.272126  -0.137453 
H -6.86749  -3.03821   2.02497   -0.811254 -0.577356   0.323246 
H -3.79938  -3.37363  -0.906974   0.283479 -0.197226   0.361366 
H -1.89681  -2.25108  -1.81929    0.245167 -0.128511  -0.238145 
H  0.523655 -0.512129 -0.0802559 -0.433801  0.394156  -0.0432072
H -1.11082   2.09443  -0.444243  -0.540412 -0.144251  -0.112308 
H  1.01399   3.47555   0.727236  -0.757175  0.161506   0.794516 
H  3.07086   4.55785   0.0686852 -0.311478 -0.103369  -0.116898 
H  3.32685   1.98433  -3.30753   -0.114475  0.257597   0.469021 
H  1.1934    0.99368  -2.76105   -0.101027 -0.37318   -0.0911927
H -1.98942   0.683979  1.29833   -0.534052 -0.456244  -0.113521 
H -3.843    -0.484107  2.25897   -0.786188  0.233053   0.78948  
36
Energy=-231.00376962 Properties=species:S:1:pos:R:3:forces:R:3
C -3.09926  -4.84431  -2.10542    0.41992     0.486459   -1.48025  
N -3.85717  -3.66355  -1.89668   -0.511829    1.38366     0.742258 
C -5.29853  -3.7166   -1.73414    0.727959    0.0584154  -0.696719 
C -3.18287  -2.48643  -1.67814    0.155515    1.39446     1.39223  
C -2.38544  -1.8629   -2.63961   -0.50815     0.86231     0.201925 
C -1.65742  -0.727154 -2.31131    0.866317    0.503075    0.205636 
C -1.6218   -0.159112 -1.03343    1.52425    -0.976525    4.84876  
C -0.470348  0.435555  0.0202272 -1.27846     1.23966    -4.40898  
C -0.62554   1.24063   1.10292   -0.700605   -1.29364    -0.917756 
C  0.28617   2.23496   1.54005    1.63769     0.0928333   0.621485 
C  1.34781   2.6676    0.717214  -0.422446    0.511896    0.71517  
C  2.212     3.65028   1.12094    0.538484    0.709417    0.175672 
C  2.07881   4.24237   2.37876   -0.2791     -0.241458   -1.09866  
N  2.96469   5.30192   2.73346    1.57318     0.210602    1.49349  
O  4.03308   4.95932   3.26622   -1.37944     0.420723   -0.910564 
O  2.62433   6.4557    2.56991   -0.00791937 -0.51212    -0.141594 
C  1.03776   3.83232   3.17521    0.0297006   0.599406    1.85986  
C  0.205574  2.80682   2.83058   -0.180048   -0.460132   -1.3029   
C -2.47649  -0.759537 -0.0717402 -0.666267   -0.232415   -0.771532 
C -3.27392  -1.83463  -0.410221   0.797216    0.0468811  -0.769628 
H -2.03829  -4.60661  -2.02544   -0.0187965   0.0210589   0.16306  
H -3.28907  -5.05249  -3.15196    0.19222    -1.1434     -0.511086 
H -3.30762  -5.68817  -1.48014   -0.457966   -0.312727    0.483635 
H -5.82289  -2.74868  -1.66263    0.749854   -0.337209    0.0302245
H -5.62591  -4.21721  -2.63636   -0.646999   -0.225145   -0.254447 
H -5.50403  -4.32452  -0.893054  -0.709112   -0.622885    1.02346  
H -2.47184  -2.1242   -3.68726    0.306217   -0.328021    0.229748 
H -1.08616  -0.268291 -3.09755    0.29729     0.123097   -0.188691 
H  0.444196  0.504194 -0.590121  -0.143404    0.00695058  0.640054 
H -1.48233   1.14685   1.74946   -0.409258    0.0846824  -0.141989 
H  1.45692   2.33783  -0.275003  -0.0469414  -0.575148   -0.851011 
H  2.98845   4.05091   0.470334  -0.160699   -0.362892    0.0370946
H  0.906442  4.28125   4.17162    0.144917   -0.116119   -0.490927 
H -0.538404  2.46115   3.51491   -0.306177   -0.0408692   0.203233 
H -2.46796  -0.376442  0.954813  -0.267406   -0.399319   -0.616644 
H -3.79399  -2.28495   0.387113  -0.859703   -0.57556     0.486381 
36
Energy=-231.339887577 Properties=species:S:1:pos:R:3:forces:R:3
C -3.46326   -4.82727    1.89745  -1.45781   -0.877345  -0.456881 
N -3.23589   -4.43173    0.553795  1.11821   -0.222605  -1.10252  
C -3.84381   -5.08365   -0.591396 -0.173381  -0.382175   1.63083  
C -2.44355   -3.3229     0.37847   0.22537    1.6766    -1.004    
C -1.10508   -3.25998    0.770453  0.0558487  0.377762  -0.904763 
C -0.398384  -2.07106    0.64894   0.501505   1.16454    0.242556 
C -0.951988  -0.87175    0.188416 -3.31877    2.70807    0.163601 
C -0.947755   0.739265   0.32357   3.52801   -2.15772   -0.0118941
C -0.655321   1.52028   -0.748321 -0.424167  -1.48574    0.600924 
C -0.0123116  2.78446   -0.660017 -0.0431686  1.85766    0.473579 
C  1.03504    3.16619   -1.52527  -0.914593   0.318722   0.326016 
C  1.56015    4.43073   -1.49953   0.234739   0.702035  -0.130927 
C  1.08417    5.38059   -0.593085  0.481058  -0.392686  -1.18086  
N  1.64263    6.69233   -0.63693  -0.547404   1.10671    1.62556  
O  1.71414    7.26697    0.461862  0.0394187 -0.536013  -1.21392  
O  1.94381    7.20572   -1.69501   0.126988  -0.486775   0.14772  
C  0.0554565  5.01499    0.240172 -0.314142   1.04666    1.83406  
C -0.438476   3.74347    0.287431  0.431366  -0.658036  -0.761107 
C -2.29582   -0.950484  -0.263009  0.0693435 -1.14883   -0.201874 
C -2.98154   -2.14842   -0.231388  0.746691  -0.219326   0.948079 
H -3.98991   -5.78013    1.84025   0.0498399 -0.227401   0.318887 
H -4.17512   -4.10575    2.28121  -0.138547   0.264929   0.875515 
H -2.6167    -4.94387    2.5426    0.626764   0.156281   0.0920874
H -3.30073   -5.96467   -0.973234  0.139096   0.301297   0.166993 
H -4.80155   -5.41173   -0.208147 -0.51904   -0.332567  -0.388709 
H -3.99076   -4.36608   -1.35477  -0.0524856  0.533628  -0.824532 
H -0.545385  -4.1628     0.982517 -0.251691   0.145296   0.410588 
H  0.63759   -2.08662    0.934559  0.310036   0.0949076  0.160783 
H -0.772963   1.11675    1.34366  -0.0305438 -0.274002  -0.553115 
H -0.876688   1.19598   -1.75168   0.404115  -0.522638  -0.151557 
H  1.38146    2.53952   -2.29496   0.229564  -0.961433  -0.563556 
H  2.31398    4.76642   -2.21066  -0.0782746 -0.31812    0.191439 
H -0.341472   5.7423     0.964803  0.267193  -0.194069  -0.438775 
H -1.17995    3.4781     1.0093   -0.369527  -0.0157448  0.0879848
H -2.79216   -0.0358772 -0.606197  0.0414968 -0.674271   0.0116177
H -4.00293   -2.09542   -0.482338 -0.993103  -0.367612  -0.419825 
36
Energy=-232.183755943 Properties=species:S:1:pos:R:3:forces:R:3
C -5.14517     -0.297007     3.76331   0.0423121  -0.911664   -0.135449 
N -3.78178     -0.332661     4.15001   0.804397    0.469684    0.755365 
C -3.37367     -0.611856     5.51448  -1.39948     0.32931    -0.586282 
C -2.83457     -0.155874     3.17043   1.70865    -0.56665    -0.655077 
C -2.71252      1.0122       2.41556   0.874916    0.140307    0.34065  
C -1.79366      1.07792      1.37676  -0.405607    0.060868    0.328169 
C -0.978378     0.0124202    0.980623 -2.73873    -0.107828   -1.01902  
C -0.470521     0.0910571   -0.427024  1.96364    -0.343839    0.946548 
C -0.855714     0.282934    -1.71515  -0.755912   -0.391534    2.16671  
C -0.000141792  0.240249    -2.85036   1.1495      0.0397086  -0.833853 
C -0.479499     0.591451    -4.13028   0.824297    0.0152937   0.640943 
C  0.359929     0.685754    -5.20822   0.607787    0.10648    -0.772631 
C  1.72317      0.413495    -5.07451  -1.08021     0.619716    0.108803 
N  2.56739      0.580759    -6.21146   1.28905    -1.36278    -1.16771  
O  2.75436     -0.435884    -6.90004  -0.418128    1.41625     0.868071 
O  3.10511      1.64992     -6.41531  -0.438422   -0.290099    0.172647 
C  2.19369      0.0851367   -3.82669   1.79423    -0.847075    0.0766035
C  1.37172     -0.086885    -2.7507   -1.18732     0.42982    -0.0598899
C -1.06229     -1.1552       1.78404   0.508704    0.651475   -0.83088  
C -1.90706     -1.20149      2.87514  -0.520494    1.08322    -0.855194 
H -5.62441     -1.17634      4.19419  -0.382544   -0.13278     0.128108 
H -5.14122     -0.444792     2.68965  -0.365816    0.269658   -0.26061  
H -5.70299      0.570536     4.05088  -0.280665    0.753211    0.145104 
H -3.15902      0.274622     6.13498   0.011437   -0.06357    -0.376653 
H -4.23662     -1.11801      5.92788  -0.0511991  -0.235535    0.600823 
H -2.54733     -1.27215      5.49426   0.919399   -0.51838     0.195854 
H -3.17463      1.93568      2.74256  -0.426517   -0.294069   -0.216366 
H -1.7177       2.01132      0.849449  0.00802112  0.1494     -0.261774 
H  0.599242    -0.000153786 -0.180214  0.190214   -0.193924   -1.14248  
H -1.89098      0.437488    -1.97059  -0.329087    0.00341658  0.248417 
H -1.47143      0.900336    -4.29093  -1.10877     0.113296    0.13593  
H  0.0223454    1.03005     -6.18502  -0.184919   -0.207175    0.295552 
H  3.26367     -0.134001    -3.6898   -0.467764    0.155059   -0.183295 
H  1.76646     -0.425984    -1.8177    0.174624    0.0020191   0.23197  
H -0.469454    -2.03301      1.50363  -0.254017    0.356171    0.185513 
H -1.98739     -2.13817      3.34967  -0.0755703  -0.697465    0.785386 
36
Energy=-232.803309801 Properties=species:S:1:pos:R:3:forces:R:3
C -1.53006    1.62715    5.35414  -1.10597    0.409019    0.571006  
N -2.24458    0.544407   4.7806   -0.117488  -1.34391     0.0643669 
C -3.2336    -0.230393   5.50717   1.12071    0.948294    0.504982  
C -2.01048    0.286826   3.45135  -0.791033  -0.479993   -1.68527   
C -0.765094  -0.0897014  2.94502  -0.319595  -0.50665    -0.435885  
C -0.584742  -0.236854   1.57626   0.100552  -0.00261888 -0.0927019 
C -1.57635    0.0136993  0.621874 -0.930993   0.394107    0.861725  
C -1.43462    0.0196168 -0.810195  0.869502  -0.555928   -0.969564  
C -0.321248  -0.366495  -1.48531  -0.813466   0.602996    1.8949    
C -0.109335  -0.372384  -2.89047  -0.0196857 -0.155025   -2.39957   
C -0.275151  -1.58188   -3.59825  -0.0522131  1.04756    -0.197835  
C -0.17694   -1.63195   -4.96328  -0.123808  -0.0607207  -0.93785   
C  0.114104  -0.480783  -5.69849  -0.657704  -1.02796     0.445936  
N  0.161921  -0.583325  -7.12027   1.09084    1.43627    -1.14211   
O  1.1324    -0.0237669 -7.65667  -1.13854   -0.732173    0.578885  
O -0.738528  -1.12034   -7.73232   0.319479  -0.156603    0.47834   
C  0.262      0.699771  -5.01245   1.0533     1.43618    -1.05405   
C  0.241398   0.767788  -3.64939  -0.587148  -1.05201     1.02583   
C -2.85706    0.340997   1.14007   0.539338  -0.162667    0.00939252
C -3.07213    0.402384   2.50251   1.34899    0.409408   -0.269114  
H -2.03447    1.86107    6.29191   0.199872   0.162982    0.223059  
H -1.70773    2.46683    4.69235   0.474081   0.561335   -0.115328  
H -0.488212   1.48238    5.55435   0.717375  -0.23665    -0.0520967 
H -2.89432   -1.21702    5.86548   0.110212   0.216815   -0.300074  
H -3.44475    0.391919   6.36736  -0.449317  -0.180057    0.436032  
H -4.10141   -0.319931   4.90875  -0.918822  -0.350275   -0.494307  
H  0.0118657 -0.462113   3.60148   0.0283174  0.552195    0.0520083 
H  0.384442  -0.560104   1.24271   0.229217  -0.057384   -0.122539  
H -2.34652    0.294263  -1.36394   0.63067   -0.0584805   0.182332  
H  0.560419  -0.699251  -0.962967  0.0605003 -0.0683559   0.489983  
H -0.586638  -2.46814   -3.12637  -0.144204  -0.746339    0.82657   
H -0.377938  -2.53903   -5.53202   0.143492   0.0807333   0.32382   
H  0.490922   1.62407   -5.56462  -0.139433  -0.507448    0.121623  
H  0.445754   1.69041   -3.15108  -0.102972   0.326028    0.181097  
H -3.66558    0.577769   0.439442  0.281501  -0.21065     0.385782  
H -4.01881    0.755977   2.79878  -0.905568   0.0679871   0.610621  
36
Energy=-232.219737749 Properties=species:S:1:pos:R:3:forces:R:3
C -6.38717  -0.324557   2.39211   0.142237   -1.03337     0.135154 
N -5.14201   0.0543041  2.9542   -0.49101     0.741241    0.429701 
C -5.00553   0.258515   4.38382  -0.203832   -1.24911    -0.52263  
C -4.06709   0.162528   2.10516   1.85536    -0.355061   -0.0105181
C -4.00524   1.07384    1.04932   0.691243    0.06515     0.402527 
C -2.92674   1.05558    0.175128  0.920598   -0.107027   -0.725891 
C -1.87672   0.133688   0.242235  0.427928   -2.73228     1.32633  
C -0.681351 -0.404684  -0.514511 -0.49302     2.9542     -1.58841  
C  0.306492  0.482622  -0.799665 -0.912527   -0.64311     0.416517 
C  1.37082   0.265342  -1.71126   1.51554    -0.841172   -0.559079 
C  1.24818  -0.62804   -2.79668   0.558272    0.726726    0.166573 
C  2.26649  -0.807943  -3.69455   0.425919    0.0170327  -0.71226  
C  3.47417  -0.122112  -3.54768  -1.0593     -0.394716   -0.582203 
N  4.48373  -0.315773  -4.53638   1.98924     0.389898    0.537675 
O  5.62796  -0.504081  -4.09146  -1.29169     0.159483   -0.57389  
O  4.21923  -0.220342  -5.71737  -0.26653    -0.294603    0.406908 
C  3.59015   0.758155  -2.49986   1.91644     0.572648    0.583458 
C  2.6215    0.904547  -1.54946  -1.2413     -0.323262   -0.310254 
C -1.91135  -0.75526    1.34877  -0.915543    0.447629    0.304638 
C -2.93197  -0.687786   2.27616  -0.576566    0.352097   -1.00771  
H -6.81651  -1.08114    3.04923  -0.338797   -0.124542    0.0734535
H -6.1407   -0.827908   1.46448  -0.389932    0.0530428  -0.4369   
H -7.10874   0.453911   2.25141  -0.415712    0.694355   -0.188591 
H -5.95091   0.192289   4.94843   0.327451    0.0953021  -0.629845 
H -4.35442  -0.541687   4.71172   0.285774   -0.173938    0.75157  
H -4.53242   1.19168    4.54067   0.393905    1.0277      0.44937  
H -4.67614   1.92328    1.00874  -0.267627   -0.433582   -0.226578 
H -2.91297   1.79986   -0.600061  0.0459269   0.157608   -0.313787 
H -0.679551 -1.40051   -0.985621 -0.276497    0.650605    0.6093   
H  0.358987  1.43741   -0.303158 -0.323175    0.122321    0.152841 
H  0.341606 -1.10803   -3.02664  -0.98945    -0.442106    0.123229 
H  2.16248  -1.43323   -4.58048  -0.12154    -0.00318743  0.344585 
H  4.52969   1.31398   -2.35864  -0.37578    -0.318056   -0.214041 
H  2.78541   1.53588   -0.703378  0.00485164  0.307606    0.206652 
H -1.13137  -1.51982    1.43668  -0.391117    0.377005    0.158468 
H -2.93905  -1.45066    3.00209  -0.159736   -0.442521    1.02364  
36
Energy=-232.175491141 Properties=species:S:1:pos:R:3:forces:R:3
C -5.53758   0.589952   -3.24277  -2.30348   -0.196868   -0.348119 
N -5.60291  -0.339776   -2.17131   0.978576  -0.210222    1.91226  
C -6.67151  -1.30432    -1.98524   0.0746021  1.35643    -0.358689 
C -4.49542  -0.380113   -1.35897   1.33906   -1.33183     0.937787 
C -4.08144   0.689865   -0.563435 -0.0730448 -0.479058    0.762016 
C -2.89641   0.606469    0.155211 -0.472817   0.194073   -0.324602 
C -2.0266   -0.488258    0.111478  0.112954   1.78938    -1.92084  
C -0.631504 -0.217726    0.545138 -0.181395  -1.72465     1.22764  
C  0.363259  0.698352    0.419815 -1.89553   -0.611844   -0.781361 
C  1.65298   0.608588    1.01237   1.0192    -0.356153    0.795094 
C  2.54683   1.69943     0.963182 -0.276052  -0.785399    0.58192  
C  3.73672   1.68124     1.6409    0.867348  -0.00161378  0.417412 
C  4.11236   0.563592    2.38935  -0.514235   0.973917   -0.220709 
N  5.33039   0.608071    3.12921   1.8415    -0.732963   -0.357784 
O  6.37413   0.483576    2.46756  -1.40385    0.40789     0.804511 
O  5.29768   0.697574    4.33947  -0.196756   0.0291774  -0.392031 
C  3.23739  -0.493308    2.44961   0.624129  -1.71425     0.696097 
C  2.0794   -0.533642    1.72822  -0.421582   1.03394    -0.4848   
C -2.47567  -1.59778    -0.652168  0.687274   0.452348    0.793547 
C -3.69499  -1.56184    -1.29888   0.43846    1.37008     0.281786 
H -6.34293   1.30379    -3.06837  -0.186791   0.682406   -0.321135 
H -5.83342  -0.00296637 -4.10041   0.20327    0.221852   -0.906852 
H -4.63223   1.1338     -3.41899   0.557536  -0.288177    0.343842 
H -6.91195  -1.57138    -0.942267  0.556744   0.36705    -0.393375 
H -7.52709  -0.799308   -2.41504  -0.589497  -0.197331   -0.0522318
H -6.4404   -2.16491    -2.55551  -0.06126   -1.30872    -0.498345 
H -4.75609   1.50603    -0.33533   0.163454   0.107386   -0.522513 
H -2.64154   1.44523     0.776972  0.19419    0.187975    0.106101 
H -0.516193 -1.06366     1.24136   1.08436    0.212822   -0.0737903
H  0.246113  1.56663    -0.207303 -0.335689   0.117647   -0.216581 
H  2.29492   2.60879     0.499762 -0.496779   0.737651   -0.684671 
H  4.4029    2.54235     1.6778   -0.246213  -0.146162   -0.284384 
H  3.50526  -1.38789     3.03235  -0.0209879  0.48531    -0.205386 
H  1.46804  -1.40971     1.73586  -0.155418  -0.220654    0.0999906
H -1.8223   -2.47218    -0.747982 -0.330909   0.330397    0.0387314
H -3.90123  -2.38071    -1.92811  -0.580368  -0.751822   -0.450547 
36
Energy=-233.80219096 Properties=species:S:1:pos:R:3:forces:R:3
C  6.30827   1.81257   -2.06861    0.109214  -0.743089    0.282471  
N  5.84203   0.596102  -1.38344    0.659362   0.529324   -0.273149  
C  6.76248  -0.486779  -1.09587   -0.101134   0.637994    0.426658  
C  4.59132   0.544381  -0.851359  -0.411042  -0.243468    0.134227  
C  3.50429   1.04197   -1.58502   -0.0515881 -0.0279622  -0.239103  
C  2.21682   0.851083  -1.17012   -0.124942  -0.327025    0.946417  
C  1.9342    0.228026   0.0817518  0.13849    0.639867   -0.933659  
C  0.627272  0.0195391  0.615984  -0.109742  -0.518629   -0.186362  
C -0.534263  0.0361321 -0.0609281 -0.101074   0.492524   -0.651621  
C -1.80993  -0.257562   0.513757  -0.713653  -0.381533    0.158235  
C -1.97833  -0.819353   1.7993     0.217303   0.00196609 -0.04952   
C -3.22444  -1.11798    2.27144   -0.972636   0.124788    0.406794  
C -4.36932  -0.868118   1.4872     0.997525  -0.104111    0.479246  
N -5.63825  -1.11046    2.03673   -1.26491   -0.10304    -0.564186  
O -5.74363  -1.74711    3.07042    0.175834   0.16813    -0.00190629
O -6.60807  -0.689901   1.39821    0.504264  -0.207199    0.487636  
C -4.23497  -0.337794   0.208921  -0.709117   0.0254385   0.121982  
C -2.98123  -0.034742  -0.247842   0.312945  -0.0132372   0.428677  
C  3.02968  -0.200274   0.819353   0.15369   -0.137753    0.504566  
C  4.31726  -0.0995999  0.373011  -0.175235   0.592141   -0.936147  
H  7.21264   2.22417   -1.61402    0.101841  -0.298263    0.207923  
H  5.56751   2.58816   -2.00912   -0.474803   0.161306    0.196083  
H  6.52102   1.66983   -3.12499    0.0464122 -0.400559   -0.185137  
H  7.59449  -0.151595  -0.473197   0.0016481 -0.0096039   0.330538  
H  6.22563  -1.3146    -0.615491   0.245546   0.332735   -0.212363  
H  7.20523  -0.834479  -2.00421    0.190011  -0.305831   -0.810145  
H  3.6692    1.49363   -2.5581     0.0676739 -0.011486    0.211136  
H  1.43885   1.19666   -1.816     -0.434954   0.0699175  -0.0305559 
H  0.587746 -0.346686   1.62968    0.193715   0.161014    0.190587  
H -0.551615  0.325647  -1.12074    0.0300373 -0.0711643   0.512119  
H -1.13895  -1.02853    2.45326   -0.0426255  0.0987792  -0.246067  
H -3.41379  -1.46996    3.29353    0.297062   0.0113938  -0.514605  
H -5.16824  -0.170611  -0.345867   0.664121   0.0330325   0.0717413 
H -2.89439   0.458736  -1.18179    0.174382   0.164197   -0.755623  
H  2.88332  -0.636437   1.79634   -0.171751  -0.089709    0.0476815 
H  5.10975  -0.463673   0.969701   0.578128  -0.250886    0.445432  
36
Energy=-232.512157818 Properties=species:S:1:pos:R:3:forces:R:3
C  1.70501  -4.33033  -4.02006   0.533239   0.5722    -0.0142377
N  2.41696  -3.15144  -3.50048   0.0810947 -1.06576   -0.67362  
C  3.65828  -2.71287  -4.10823  -0.66047    0.167388  -0.0219838
C  1.83587  -2.35468  -2.56368  -0.117135   0.436221   0.537838 
C  1.16606  -2.93646  -1.47724   0.0661235 -0.0712175 -0.159838 
C  0.724305 -2.18403  -0.426107 -0.316965   1.63554    0.259252 
C  0.835467 -0.761862 -0.44398   2.05604   -0.431796   0.0922131
C  0.67529   0.226857  0.624713 -1.87255    0.0028014  0.635484 
C  1.37329   1.1994    1.23677   2.40845    0.0225365 -1.10819  
C  0.994987  2.22055   2.18619  -2.01681   -0.480088   0.843609 
C  1.76029   3.1947    2.86586   0.331705  -0.907205  -0.842501 
C  1.18943   3.98902   3.81877  -1.11685    0.971661   0.742046 
C -0.17677   3.85613   4.14136   0.982593  -0.571953  -1.13736  
N -0.780207  4.73112   5.05919  -0.0895279  1.05122    2.23438  
O -1.30391   5.7609    4.67158   0.157006  -0.664098  -0.151387 
O -0.677496  4.43087   6.25268  -0.181787   0.145991  -1.12278  
C -0.950883  2.89098   3.50691  -0.494775   0.65246    0.585984 
C -0.36824   2.10827   2.54762   0.310485   0.745723   0.252358 
C  1.44636  -0.204404 -1.55916   0.332914   0.246452  -0.42902  
C  1.97606  -0.951419 -2.57336  -0.476779  -1.20677    0.0185338
H  1.39097  -4.20282  -5.05885   0.172834   0.265108  -0.149692 
H  0.806452 -4.50653  -3.45848  -0.321707   0.151368   0.332313 
H  2.28268  -5.24998  -3.97397   0.431977   0.0301008  0.104096 
H  3.47695  -1.99258  -4.9086    0.0604482  0.32093   -0.0198577
H  4.32056  -2.28691  -3.3439   -0.246217  -0.0273815 -0.204918 
H  4.14548  -3.54257  -4.57326   0.324657  -0.69449   -0.121602 
H  1.08715  -4.01659  -1.40532  -0.0238231  0.203119  -0.0689494
H  0.285975 -2.70476   0.397624 -0.159614   0.0557439  0.495532 
H -0.38655   0.206058  0.812679 -0.521061   0.0532793  0.729665 
H  2.44511   1.32397   1.02938  -0.117117  -0.521598  -0.300282 
H  2.81319   3.35078   2.65843  -0.1133    -0.217704  -0.170094 
H  1.71688   4.8175    4.30848   0.024052  -0.576755  -0.275603 
H -2.00612   2.84246   3.80835   0.48456   -0.236101  -0.399645 
H -0.986355  1.44347   2.00054  -0.346652  -0.448557  -0.101896 
H  1.51778   0.868991 -1.65339   0.0601215  0.0894811  0.212973 
H  2.44929  -0.471378 -3.38714   0.37483    0.302157  -0.602834 
36
Energy=-232.609673073 Properties=species:S:1:pos:R:3:forces:R:3
C  4.58093   -4.76699  -0.726726  -0.17885   -0.149391    0.905731  
N  4.15707   -3.83239   0.328607   0.487274  -0.661909   -0.505411  
C  4.79512   -3.83732   1.6307     0.558676   0.195556   -0.695321  
C  3.28762   -2.82932   0.0320104 -0.416224   0.365259    0.144874  
C  2.16536   -3.09736  -0.765596   0.0414315 -0.00481475  0.0289478 
C  1.1775    -2.17027  -0.941123  -0.392425   1.7179      0.26601   
C  1.30204   -0.854752 -0.40339    0.433515   0.60641     2.02825   
C  0.420006   0.316686 -0.202598  -0.797279  -0.911625   -2.98147   
C  0.442834   1.53064   0.374854   1.66692   -1.37498     0.133649  
C -0.441703   2.61352   0.0626343 -1.39226    1.12964     0.0715579 
C -0.592461   3.23725  -1.19627    0.448028  -0.628895    0.203123  
C -1.48655    4.25527  -1.3669    -1.06717    0.71189    -0.00402248
C -2.28078    4.70243  -0.291044   0.849819  -0.631189   -0.734779  
N -3.24623    5.69481  -0.523415  -0.956162   0.942639    0.807968  
O -3.20176    6.36325  -1.54133    0.0507132 -0.318356    0.0619175 
O -4.08603    5.86877   0.365178   0.480876  -0.110182   -0.678557  
C -2.13904    4.1247    0.965715  -0.650022   0.57566     0.0181702 
C -1.24609    3.09946   1.1202     0.27913   -0.0755478  -0.581388  
C  2.45155   -0.59403   0.330245   1.22012   -0.399813    0.397207  
C  3.40233   -1.53998   0.59178   -0.288957  -0.729212   -0.802599  
H  4.80467   -5.75831  -0.325261  -0.181442   0.0716218   0.268087  
H  5.48596   -4.42535  -1.19366    0.646723   0.408229   -0.23473   
H  3.8553    -4.90419  -1.52436   -0.19234    0.235034    0.266803  
H  5.82738   -4.18883   1.57406    0.107087   0.273212   -0.158066  
H  4.74952   -2.83299   2.07056    0.190923  -0.557839   -0.0693255 
H  4.29179   -4.52644   2.27396   -0.568116  -0.497261    0.580565  
H  2.01256   -4.09382  -1.16782    0.0575423  0.236884    0.028546  
H  0.320074  -2.47026  -1.50384   -0.497815   0.120187   -0.16394   
H -0.302181   0.172675 -0.990617  -1.15658    0.533557   -0.0700504 
H  1.20376    1.76812   1.13111   -0.447751  -0.100692   -0.0767018 
H -0.0166833  2.9347   -2.06398    0.0561977 -0.21365     0.281037  
H -1.70454    4.70945  -2.34189    0.369649  -0.224842    0.415275  
H -2.78828    4.52318   1.75719    0.443377  -0.428946   -0.232314  
H -1.21408    2.59996   2.05444    0.245056  -0.292647    0.684215  
H  2.62615    0.396658  0.72294   -0.0661326 -0.082297    0.0164634 
H  4.2465    -1.28851   1.17554    0.616475   0.270406    0.380273  
36
Energy=-232.754947505 Properties=species:S:1:pos:R:3:forces:R:3
C  0.256272   0.439328  -5.86498  -0.0450478  -0.313473   0.504141 
N  0.0877004 -0.48884   -4.73498   0.322845   -0.218887  -1.29507  
C -0.313082  -1.86231   -4.97065   0.778582    0.175107  -0.253159 
C  0.490539  -0.13233   -3.48571  -0.0385769   0.0052492  0.556464 
C  0.18974    1.14833   -2.99897   0.007779   -0.0157031 -0.171749 
C  0.416121   1.48687   -1.69501   0.932032   -0.538402   1.34767  
C  1.0655     0.581419  -0.804097 -1.08733    -1.67828    0.336094 
C  1.23741    0.534437   0.658655  0.755104    2.5769    -0.517497 
C  1.32534   -0.354186   1.66378  -0.872478   -0.81345   -1.20311  
C  1.67631   -0.0409421  3.01464   0.770789    0.433275   0.822842 
C  1.72095    1.27858    3.5181    0.00634767 -0.141955  -0.364305 
C  2.15121    1.52468    4.79057   0.253289    0.0227681  1.42423  
C  2.55614    0.466438   5.62985  -0.511199   -0.0314395 -1.04205  
N  2.92709    0.709667   6.96245   0.813708    1.46029    1.20392  
O  2.3445     0.159421   7.88048   0.199096   -0.240474  -0.565573 
O  3.80832    1.55827    7.13103  -0.623711   -0.613148  -0.119074 
C  2.54591   -0.840639   5.15578   0.00384881  0.106271   0.856781 
C  2.10368   -1.07372    3.88202  -0.479555    0.44987   -0.386417 
C  1.4101    -0.657946  -1.32639   0.0816737  -0.803957  -0.720329 
C  1.10535   -1.04295   -2.60159  -0.177682    1.07903   -0.453101 
H  1.23668    0.921757  -5.87018   0.144305   -0.22786    0.240969 
H -0.464266   1.23345   -5.80161  -0.558663    0.454579   0.0326812
H  0.123675  -0.0200841 -6.84116  -0.0427865  -0.445161   0.228081 
H  0.0343819 -2.22413   -5.94052   0.308648   -0.0313172  0.0964549
H  0.0589691 -2.50214   -4.16044  -0.241475    0.109227  -0.518957 
H -1.37937   -1.92376   -5.00621  -0.944988   -0.0468297  0.140164 
H -0.334063   1.85846   -3.63096   0.209462   -0.141599   0.0600058
H  0.09679    2.45649   -1.37927  -0.0865823   0.312613   0.414771 
H  1.59588    1.53055    0.864897 -0.138259    0.598079   0.987603 
H  1.04855   -1.40453    1.49796   0.145661    0.367032  -0.0433991
H  1.41641    2.13409    2.92536  -0.0570031  -0.303963  -0.045399 
H  2.1191     2.51773    5.25664   0.0897722  -0.360968  -0.471495 
H  2.87545   -1.61412    5.86279  -0.255983    0.158267  -0.626037 
H  2.00625   -2.07944    3.56209   0.115997   -0.692309  -0.402266 
H  1.94612   -1.36912   -0.715592 -0.0742734   0.0305112  0.136485 
H  1.37397   -2.00838   -2.93689   0.296649   -0.679894  -0.190372 
36
Energy=-232.866183191 Properties=species:S:1:pos:R:3:forces:R:3
C  2.98819   -1.67138   -5.38531   -0.68868    0.28572     0.260683 
N  1.83794   -1.8178    -4.47837    0.585206  -0.308684   -0.851501 
C  0.696222  -2.62981   -4.85229    0.429671   0.127977    0.0887689
C  1.91477   -1.34587   -3.205     -0.20641    0.335229    0.742738 
C  2.45977   -0.0753532 -2.96784   -0.0365037 -0.155005   -0.218075 
C  2.39498    0.5095    -1.73499   -0.426525  -0.635847    1.39649  
C  1.86227   -0.196104  -0.615347  -0.912505   0.79502    -2.06144  
C  1.53268    0.346041   0.688886   0.463935   0.547141    1.64874  
C  0.459546   0.895263   1.28419   -1.2829    -0.832046   -1.77275  
C  0.243207   1.25953    2.66246    1.28779    0.729099    1.20192  
C -0.865874   1.05592    3.51398    0.0249137 -0.13691    -1.06177  
C -0.856432   1.52789    4.7954     0.376951   0.183453    1.15402  
C  0.262164   2.22486    5.2966    -0.744011  -0.686843   -0.748342 
N  0.273808   2.62104    6.64338    0.659561   1.11674     0.931937 
O -0.697697   2.40908    7.3478     0.170798  -0.138925   -0.215531 
O  1.27844    3.22141    7.03757   -0.695203  -0.519598   -0.15146  
C  1.35941    2.46168    4.47606    0.208141   0.313246    0.819851 
C  1.34026    1.97511    3.1973    -0.385827  -0.377063    0.413286 
C  1.38577   -1.47652   -0.862444  -0.103089  -0.239242    0.379073 
C  1.35913   -2.03697   -2.1084     0.916473   0.832666   -0.722754 
H  3.51057   -0.722494  -5.24148   -0.202718  -0.151052    0.201144 
H  2.65279   -1.67313   -6.40576   -0.390397  -0.0241846  -0.506161 
H  3.73303   -2.45893   -5.30426   -0.0128457 -0.366394    0.369758 
H  0.250075  -3.11055   -3.97928   -0.101058   0.340374   -0.2244   
H -0.0466529 -2.02174   -5.38393    0.0113439 -0.070228    0.128452 
H  1.01731   -3.42746   -5.48685    0.194787  -0.54005    -0.651549 
H  2.84576    0.511262  -3.79547   -0.0130659 -0.1551      0.18441  
H  2.76829    1.50685   -1.64694    0.0345636  0.390679    0.334221 
H  2.3729     0.120064   1.32626    0.289607   0.106214    0.74771  
H -0.457325   1.08035    0.707628   0.338486  -0.248045   -0.230266 
H -1.7526     0.521912   3.19064    0.228327  -0.00660195 -0.231376 
H -1.65239    1.31817    5.52126    0.214377   0.124582   -0.558798 
H  2.19416    3.01165    4.93153   -0.290624  -0.314546   -0.486651 
H  2.21751    2.07408    2.61082    0.456966   0.233264   -0.528106 
H  1.01391   -2.07897   -0.0470152 -0.149543   0.133816    0.184835 
H  0.963696  -3.00817   -2.23887   -0.249988  -0.688852    0.0328966
36
Energy=-233.068142647 Properties=species:S:1:pos:R:3:forces:R:3
C  4.75506   4.49803  -0.745541   -0.0203361  -0.574067   0.508656   
N  4.21012   3.83736   0.451795    0.944479    0.65746   -0.702882   
C  4.53716   4.33154   1.77531     0.100337    0.0848798 -0.554094   
C  3.2523    2.88044   0.321576   -0.438699   -0.52132    0.185789   
C  3.39149   1.88885  -0.660699    0.167382   -0.116688   0.0613483  
C  2.55163   0.812647 -0.711491   -1.04812     0.0285841  0.577091   
C  1.43484   0.711333  0.170424    0.800089    0.560043  -0.701707   
C  0.432979 -0.307361  0.158953    0.118902   -1.67126   -0.243138   
C  0.40877  -1.36749  -0.667598    0.852243    1.09167   -1.22501    
C -0.519167 -2.46422  -0.724943   -1.57112    -1.29606    1.23832    
C -1.82371  -2.4188   -1.26597     0.787673    0.58383    0.0997235  
C -2.68319  -3.46716  -1.10139    -0.572038   -1.58095    0.0409626  
C -2.28511  -4.61853  -0.391387    0.346518    1.72863   -0.27267    
N -3.17414  -5.7007   -0.290959   -0.761446   -2.20045   -0.23925    
O -4.05735  -5.71255   0.548534    0.4457      0.3782    -0.398669   
O -2.96933  -6.63503  -1.07211    -0.151188    0.906166   0.65553    
C -1.01605  -4.68391   0.172994   -0.742159   -0.988302  -0.112661   
C -0.162006 -3.63018  -0.00759037 -0.164224    0.585492  -0.711227   
C  1.28202   1.73724   1.09332    -0.255425    0.0496618  0.323671   
C  2.16765   2.77057   1.2162      0.858517   -0.105891  -0.899366   
H  4.79088   3.82843  -1.60827    -0.203021   -0.029433   0.273312   
H  5.76894   4.80385  -0.565671    0.572707    0.11577    0.288838   
H  4.21518   5.38847  -1.05736    -0.44352     0.143584   0.207772   
H  4.56486   3.52232   2.50791     0.239891   -0.162243  -0.266249   
H  5.49109   4.87373   1.75799    -0.238507   -0.268813  -0.0266255  
H  3.76346   4.991     2.1047     -0.485497    0.884032   0.413243   
H  4.24446   1.9074   -1.33165    -0.186675    0.0428899  0.10688    
H  2.762     0.062595 -1.44292    -0.131466   -0.387923  -0.184794   
H -0.232595 -0.34357   1.00687    -0.286863    0.297172  -0.000859892
H  1.1146   -1.42906  -1.50745    -6.9454e-05  0.260171   0.33676    
H -2.18715  -1.56543  -1.82781     0.312573    0.0352619  0.137176   
H -3.67089  -3.51774  -1.57711     0.445503    0.348795   0.262286   
H -0.774033 -5.60936   0.713081    0.214468    0.622585  -0.208714   
H  0.834236 -3.72786   0.340668    0.653012    0.140086   0.428569   
H  0.429799  1.7419    1.75653    -0.093117   -0.171938   0.0443099  
H  2.01079   3.51166   1.95296    -0.0665039   0.530378   0.55768    
36
Energy=-232.457737146 Properties=species:S:1:pos:R:3:forces:R:3
C -4.43032   1.44551    0.691676   0.50901    0.265401  -0.233415 
N -3.30609   1.9374    -0.121292  -1.33512    0.478125   0.233879 
C -3.39559   3.21412   -0.802877   0.343982  -0.211444   0.559452 
C -2.10591   1.29789   -0.0957886  0.643241  -0.286015  -0.167962 
C -2.06466  -0.102614  -0.161965  -0.103685   0.172579  -0.125312 
C -0.885595 -0.774646  -0.317977   1.92778    0.206611  -0.062778 
C  0.360655 -0.0803129 -0.314089   0.235539   1.5609     0.606135 
C  1.80672  -0.351639  -0.453199  -0.559548  -3.25586    0.163026 
C  2.85912  -0.191867   0.36813   -1.21778    1.68249    0.262795 
C  4.15301  -0.800946   0.260659   1.19596   -1.35219   -0.680034 
C  4.92604  -0.824345  -0.921916  -0.705653   0.166193   0.189836 
C  6.07698  -1.55638   -0.98765    1.52156   -0.517      0.420207 
C  6.51992  -2.301      0.124813  -1.41163    0.632144  -0.666537 
N  7.73367  -3.00278    0.0456838  2.23105   -0.314104   0.236482 
O  7.75841  -4.21639   -0.0614385 -0.383368   0.587168   0.0527957
O  8.75175  -2.31001    0.139065  -0.89419   -0.536243  -0.251385 
C  5.76912  -2.31704    1.295      0.966024  -0.533541  -0.128493 
C  4.62293  -1.57168    1.35005   -0.18263    0.84871   -0.506045 
C  0.29755   1.30055   -0.184467  -0.567396   0.805716   0.295667 
C -0.87896   1.99273   -0.121811  -1.0689    -0.632103   0.0642058
H -4.18321   1.37846    1.75394    0.268578   0.191466   0.0383026
H -4.70131   0.451655   0.38731   -0.161474  -0.560159  -0.285863 
H -5.33135   2.04845    0.613086   0.251007   0.309837  -0.268913 
H -2.99517   4.02251   -0.187665   0.26715    0.202326  -0.0535427
H -2.87313   3.16296   -1.76655   -0.031484   0.0254683  0.304638 
H -4.42129   3.46227   -0.971373  -0.71247   -0.0266371 -0.240888 
H -2.98898  -0.670205  -0.201273   0.205273   0.123198   0.12434  
H -0.939153 -1.83584   -0.431203   0.27814   -0.466204  -0.0309912
H  1.87983  -1.14575   -1.17936    0.723442  -0.322491  -0.53172  
H  2.81908   0.54819    1.17933   -0.350375  -0.401321  -0.0379927
H  4.64313  -0.267803  -1.8086    -0.220443   0.0109286  0.267776 
H  6.75676  -1.53539   -1.84897   -0.563718   0.030343   0.229363 
H  6.17278  -2.91913    2.1204    -0.522492   0.413101  -0.225301 
H  4.10918  -1.51098    2.2751    -0.56378   -0.0621868  0.558552 
H  1.20839   1.87783   -0.127168   0.0523225 -0.0342804 -0.0959265
H -0.864659  3.0466    -0.0457008 -0.0639261  0.799074  -0.0143514
36
Energy=-233.434584377 Properties=species:S:1:pos:R:3:forces:R:3
C -2.69978    4.20199  -1.31183    0.153345    -0.623678   0.232724  
N -2.67792    2.7321   -1.23503   -0.39012      0.876403  -0.800376  
C -3.87218    1.96375  -1.52821    0.3563       0.407126  -0.648201  
C -1.49826    2.0717   -1.08554    0.34871     -0.506315   0.169535  
C -0.557128   2.53499  -0.154352  -0.205086     0.177032   0.0841395 
C  0.557032   1.80777   0.155443   0.25083     -1.05428   -0.567033  
C  0.858185   0.59662  -0.535692  -0.763853     1.21612    1.12932   
C  1.95862   -0.263095 -0.217544   0.528823    -0.482396  -0.140847  
C  2.38198   -0.755772  0.959608  -0.381156     1.0109     0.529323  
C  3.52214   -1.60188   1.12977    0.498896    -0.997146  -0.00831034
C  4.3954    -1.94866   0.0744249 -0.290688     0.103858  -0.0475155 
C  5.42553   -2.82114   0.280574   1.19776     -0.359268   0.475375  
C  5.64145   -3.39102   1.55213   -0.457712     0.818095  -0.706186  
N  6.75988   -4.21244   1.76581    0.450577    -1.63544    0.280429  
O  7.82393   -3.93458   1.2409    -0.315558     0.168726  -0.00615522
O  6.5838    -5.23005   2.443      0.125087     0.878829  -0.227161  
C  4.78541   -3.08782   2.60501    0.585671    -0.589135   0.191755  
C  3.76299   -2.20501   2.38669    0.0509955    0.41371   -0.525117  
C -0.0571781  0.190708 -1.49742    0.215742    -0.298065  -0.484007  
C -1.22159    0.859386 -1.75086    0.304541     1.01896    0.684096  
H -1.70482    4.62893  -1.4592     0.0262349   -0.428535  -0.101241  
H -3.0643     4.61217  -0.388416  -0.346802     0.241943   0.671833  
H -3.33555    4.60038  -2.09838   -0.142972    -0.417223  -0.270919  
H -4.49623    2.45662  -2.27652    0.180687    -0.0536482 -0.257136  
H -3.59334    0.954714 -1.85737   -0.357624     0.460799   0.112744  
H -4.47775    1.89286  -0.650567  -0.427747    -0.163686   0.831748  
H -0.759993   3.43406   0.418868   0.000887931 -0.0689512 -0.235949  
H  1.1921     2.19043   0.924914   0.437505    -0.102723   0.231143  
H  2.44426   -0.645566 -1.10136    0.119811    -0.142978  -0.237589  
H  1.8791    -0.465712  1.89251    0.119515    -0.0617651 -0.450708  
H  4.28682   -1.5394   -0.923922  -0.121117     0.0400031  0.246778  
H  6.1821    -3.05165  -0.480263  -0.542645     0.11873    0.182596  
H  5.01206   -3.56855   3.5664    -0.369844     0.412191  -0.375538  
H  3.17569   -1.90413   3.21607   -0.594494     0.13232    0.501207  
H  0.138237  -0.692307 -2.08755    0.120821    -0.185083   0.0964718 
H -1.89109    0.489981 -2.48019   -0.365321    -0.325426  -0.561231  
36
Energy=-232.566718912 Properties=species:S:1:pos:R:3:forces:R:3
C  7.07928  -0.609587   0.431358  -0.277977    0.63922   -0.432128 
N  6.05537   0.287155  -0.12909    1.05206    -0.269807   0.0269985
C  6.43929   1.41975   -0.949091   0.00115314 -0.761885  -0.262943 
C  4.73676  -0.0345309 -0.0405731 -0.700269    0.0426871  0.0764011
C  4.22401  -0.533665   1.16585    0.208872    0.0345568 -0.0705338
C  2.8815   -0.701211   1.35496   -1.37484    -0.0986895 -1.03165  
C  1.95689  -0.473036   0.292757   0.737321    1.99361    0.363513 
C  0.498275 -0.341862   0.302897  -1.03323    -1.59763    0.594328 
C -0.45508   0.543374  -0.0363998  1.85786     1.30285   -1.20133  
C -1.88228   0.375699  -0.155079  -1.23039    -1.12295    1.17247  
C -2.78861   0.806903  -1.14968    1.18667     0.297964   0.238564 
C -4.12565   0.556221  -1.02991   -1.35529    -0.883462   0.260488 
C -4.629    -0.141754   0.0870985  1.38874     0.338539  -0.662359 
N -5.9916   -0.473724   0.156972  -2.22824     0.594135   0.3773   
O -6.45558  -1.30371   -0.605127   0.497872    0.263431   0.228364 
O -6.67621   0.162366   0.964324   0.746195   -0.708622  -0.511796 
C -3.76559  -0.558577   1.09411   -1.09153    -0.172764   0.113581 
C -2.42727  -0.308851   0.956677  -0.163117    0.0312266 -0.697543 
C  2.49483  -0.0390798 -0.91135    0.184056    0.245372  -0.474707 
C  3.8248    0.221956  -1.0853     0.599945   -0.675787   0.965364 
H  7.69366  -1.07523   -0.343022  -0.0393552   0.195651  -0.31422  
H  6.61991  -1.41717    0.970448  -0.415334   -0.241514   0.123335 
H  7.75933  -0.122836   1.12574    0.00240279  0.447243   0.0317152
H  7.15249   1.132     -1.72424   -0.11742    -0.128619  -0.282909 
H  5.54613   1.87782   -1.3926     0.471174   -0.144208   0.186551 
H  6.94492   2.14442   -0.348096   0.299964    0.641441   0.604143 
H  4.88584  -0.690494   2.0117    -0.0856275  -0.0204095 -0.198762 
H  2.5602   -1.01854    2.32341   -0.418274   -0.060495   0.304248 
H  0.168546 -1.34761    0.510322  -0.921062   -0.428161   0.339699 
H -0.179631  1.56472   -0.333584   0.375664   -0.280918   0.0327157
H -2.46356   1.34168   -2.03531    0.233117   -0.0799317  0.185318 
H -4.85582   0.789882  -1.81519    0.544268    0.121441   0.292571 
H -4.22625  -1.09498    1.93482    0.55971     0.243252  -0.284032 
H -1.76561  -0.714489   1.67847    0.479172   -0.04695    0.54605  
H  1.85194   0.105612  -1.76687   -0.20292     0.105347   0.0724352
H  4.17337   0.571798  -2.0195     0.228667    0.184842  -0.71124  
36
Energy=-232.786877343 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74534  -0.00773224 -2.10524  -0.176359   0.75458      0.248233 
N  5.70622   0.915586   -1.62115   0.835722  -0.0148488   -0.753065 
C  5.88525   2.35067    -1.72624  -0.137124  -0.433332    -0.627687 
C  4.49241   0.437194   -1.23659  -0.506252  -0.000773464  0.358766 
C  4.42157  -0.716873   -0.442494  0.175629   0.0250731   -0.117612 
C  3.24329  -1.12962     0.111999 -1.71891    0.268648    -0.189156 
C  2.01907  -0.459108   -0.182894  0.166949   1.92184      0.773411 
C  0.669467 -0.48943     0.407974  0.0748858 -2.53351     -0.486738 
C -0.378969  0.319835    0.639326  1.85509    0.681493    -1.01713  
C -1.69607  -0.11965     0.989764 -1.44836   -0.391292     0.791235 
C -2.47982  -1.04981     0.270637  0.707965   0.243114    -0.117332 
C -3.72353  -1.4013      0.71164  -0.983046  -0.548424     0.877185 
C -4.2498   -0.846138    1.89615   0.920493  -0.299237    -0.802687 
N -5.49087  -1.29137     2.37852  -1.58596    0.530174     0.364932 
O -5.85053  -2.43475     2.1588    0.300978   0.181235    -0.0428291
O -6.19248  -0.461295    2.9649    0.642761  -0.628325    -0.212259 
C -3.51263   0.0894262   2.61351  -0.837173  -0.110198     0.320503 
C -2.26426   0.425455    2.1652    0.144467  -0.312988    -0.568584 
C  2.10584   0.643722   -1.02183   0.418838   0.707624    -0.589542 
C  3.28996   1.12248    -1.50749   0.684181  -0.968527     0.126687 
H  7.38408   0.452141   -2.86319  -0.181741   0.322865     0.134479 
H  6.3024   -0.86726    -2.57303  -0.4942    -0.372373    -0.170934 
H  7.40086  -0.385146   -1.32458   0.0863511  0.165033     0.381356 
H  6.35862   2.63013    -2.66971  -0.227259  -0.0132885   -0.226436 
H  4.91758   2.8554     -1.61175   0.551175  -0.10826     -0.0727126
H  6.55037   2.68694    -0.960364  0.465332   0.278131     0.778316 
H  5.33129  -1.23994    -0.165221 -0.144448   0.0844145   -0.190198 
H  3.27941  -1.97676     0.762292 -0.267414  -0.284039     0.3555   
H  0.476299 -1.54979     0.447896 -0.794312  -0.580478     0.769562 
H -0.2687    1.40852     0.53964   0.0705004 -0.362562     0.290689 
H -2.12914  -1.51718    -0.642915  0.226972   0.225071     0.139149 
H -4.33198  -2.18342     0.239949  0.367309   0.465443    -0.0132008
H -3.98447   0.481116    3.52493   0.509257  -0.0556554   -0.410077 
H -1.67062   1.06344     2.76844   0.441403   0.584322     0.265414 
H  1.20828   1.16476    -1.32025  -0.0833332 -0.00230323   0.142982 
H  3.29588   1.98016    -2.12473  -0.0603655  0.581352    -0.510213 
36
Energy=-233.343072439 Properties=species:S:1:pos:R:3:forces:R:3
C -3.21753    3.23541    2.03381    0.280114  -0.528424  -1.12518  
N -2.47096    2.09053    2.51239   -2.53953    0.636859   1.12824  
C -2.80996    1.61308    3.82775    0.782497  -0.168998   0.462248 
C -1.37702    1.64526    1.84872    1.69262   -0.343939  -0.279871 
C -1.52412    1.00301    0.605745   0.450737   0.146734   0.594711 
C -0.427712   0.520956  -0.0452878  0.941578  -0.433541  -0.561829 
C  0.888909   0.616639   0.471284  -0.894143  -0.142528  -0.743172 
C  2.02983   -0.0115732 -0.159134   0.0215119  0.486919   0.53239  
C  2.04708   -0.764789  -1.26867    0.142125  -0.30146    0.124193 
C  3.21965   -1.42113   -1.78546    0.295923  -0.232926  -0.247104 
C  4.53115   -1.14972   -1.36551   -0.490147   0.292742  -0.0274513
C  5.60873   -1.77864   -1.91472    0.448938  -0.111769  -0.323282 
C  5.41919   -2.677     -2.9552    -0.0762205 -0.766688  -0.226473 
N  6.57326   -3.32309   -3.53305    0.0128066  0.815023   0.197756 
O  7.65256   -3.06882   -3.02391   -0.0973708 -0.253329  -0.0773839
O  6.42231   -4.01118   -4.51788   -0.132091  -0.265523  -0.078609 
C  4.12548   -3.00748   -3.40399    1.29378    0.358115   0.834154 
C  3.07217   -2.3984    -2.78443   -0.631936   0.13913   -0.414707 
C  1.02526    1.3476     1.64287   -0.206438  -0.346686   0.32085  
C -0.0629463  1.80132    2.36404   -0.156356   0.194836  -0.768885 
H -2.64511    4.105      2.29006    0.0730297  0.976647   0.257756 
H -4.25914    3.3502     2.36151    0.487694  -0.48094    0.153801 
H -3.20283    3.16112    0.941821  -0.254549   0.20856   -0.0674602
H -1.90446    1.56559    4.40548    0.712833  -0.079804   0.594752 
H -3.47988    2.24372    4.42809   -0.0683835 -0.170733  -0.76761  
H -3.14748    0.57615    3.76631   -0.515167   0.0352091  0.0417428
H -2.49907    0.791842   0.227998  -0.433596   0.208669  -0.219931 
H -0.535938   0.0331783 -1.00708   -0.195173  -0.0537064  0.142231 
H  2.9643     0.134358   0.382352  -0.176949   0.0365111 -0.118338 
H  1.13341   -1.00271   -1.78325   -0.162435   0.0562159 -0.13988  
H  4.72377   -0.378845  -0.656708  -0.0447009  0.291912   0.489656 
H  6.61763   -1.55578   -1.58854   -0.123419  -0.0407693 -0.0471935
H  4.04013   -3.75787   -4.15174   -0.228141  -0.260222  -0.455054 
H  2.08859   -2.64065   -3.15992   -0.18071    0.0395182  0.184944 
H  2.02584    1.48083    1.99181    0.363407   0.245296   0.440987 
H  0.159464   2.4119     3.22721   -0.392146  -0.186912   0.188999 
36
Energy=-232.099981418 Properties=species:S:1:pos:R:3:forces:R:3
C  6.19683   -2.42231    1.8277     0.235443    0.785539   -0.578067 
N  5.52922   -2.18829    0.562171   0.373009   -1.35173    -0.337484 
C  6.20623   -2.33268   -0.70356    1.00708     0.0495775   0.683621 
C  4.29336   -1.63329    0.570294  -1.79458     1.31069    -0.196716 
C  3.19849   -2.36687    1.06248    0.410801    0.806949   -0.263044 
C  1.94837   -1.82386    1.03638   -1.68963     0.806499   -0.239281 
C  1.67059   -0.534141   0.51777   -0.693652   -0.176049   -2.1138   
C  0.352379  -0.0961006 -0.140708   0.443521   -0.415944    3.12469  
C -0.0196053  1.13348   -0.526027   1.07716    -0.806758   -0.712501 
C -1.37889    1.58904   -0.756872  -1.47986     0.0440682   0.429848 
C -2.10874    1.80192   -1.93673    1.39641    -0.246693    0.480501 
C -3.38865    2.27077   -1.91804   -0.868735    0.707564    0.275127 
C -3.97896    2.59924   -0.705924   0.318488    0.0927883   0.505561 
N -5.31555    3.14558   -0.702013  -0.74058    -0.574421   -0.23876  
O -6.18412    2.38505   -0.307121   0.267428    0.360012    0.131927 
O -5.52166    4.24977   -1.15416    0.350737   -0.151154    0.131991 
C -3.30519    2.38566    0.512563  -1.01133     0.0200786  -1.64032  
C -2.0475     1.85787    0.449542   0.413764    0.0557228   0.333346 
C  2.77594    0.214115   0.138537   0.471947   -0.315304   -0.22177  
C  4.05076   -0.317798   0.0935275 -0.199429   -0.13787     1.02757  
H  7.17504   -2.76399    1.55223    0.587776   -0.44336     0.276235 
H  5.75515   -3.08741    2.58141   -0.294933    0.0252359  -0.617841 
H  6.325     -1.43014    2.27193    0.0494053  -0.00505908  0.498815 
H  7.08492   -2.90688   -0.470866   0.670773   -0.439959   -0.0685671
H  5.71525   -2.90361   -1.50348   -0.523766    0.503708    0.427558 
H  6.59351   -1.37085   -1.04683   -0.30328     0.158836   -0.465632 
H  3.3266    -3.38637    1.34886    0.176122   -0.305031    0.385438 
H  1.10363   -2.38244    1.4225     0.00309664 -0.205942   -0.168709 
H -0.423597  -0.807015   0.142486  -0.113571    0.0357544  -0.508881 
H  0.717139   1.88928   -0.731352   0.288735    0.213964   -0.0112479
H -1.64732    1.67782   -2.88827    0.357357   -0.365685   -0.441434 
H -3.94033    2.43907   -2.83524    0.112715   -0.0320988   0.0739655
H -3.83665    2.58536    1.411     -0.0198589   0.155115    0.575767 
H -1.53355    1.72762    1.39081    0.177654   -0.184388   -0.0560961
H  2.57153    1.21175   -0.183376   0.312272    0.41825    -0.269606 
H  4.84493    0.370643  -0.156856   0.231512   -0.3929     -0.212194 
36
Energy=-232.230643228 Properties=species:S:1:pos:R:3:forces:R:3
C  2.24264    5.15815   2.7071     0.112247   0.365774  -1.06609  
N  2.85332    4.28308   1.72539    0.874277  -0.35489    0.605245 
C  4.00607    4.67841   0.952766  -0.04785    1.12159    0.557565 
C  2.19889    3.1515    1.3695    -1.16651   -1.5571    -1.0381   
C  2.06625    2.09833   2.29274   -0.199661   0.448841  -0.731965 
C  1.44104    0.944492  1.92384   -0.776218  -1.10509   -0.442313 
C  0.911665   0.726288  0.627058   2.38049   -0.936331  -0.0131697
C  0.788444  -0.717005  0.177505  -2.10619    1.22095    0.582321 
C  1.16654   -1.46649  -0.868449   0.275507   1.30965    1.0455   
C  0.565278  -2.734    -1.2053    -0.588003  -1.0567    -0.437111 
C  0.373779  -3.84372  -0.367513   0.522088   1.05156   -0.0095241
C -0.219586  -4.98806  -0.811087  -0.097863  -0.7724    -0.560592 
C -0.60257   -5.08855  -2.14106   -0.341056   0.2809    -0.0695106
N -1.21278   -6.32422  -2.57088    0.53896   -0.32445   -0.683917 
O -0.55037   -7.3424   -2.45562   -0.311523   0.409677   0.306    
O -2.30087   -6.2676   -3.09909   -0.0733596  0.116757   0.0796781
C -0.45746   -4.00041  -3.02378   -0.517089  -1.27297    1.27873  
C  0.0865769 -2.8534   -2.5211     0.578766   0.429501  -0.301532 
C  0.955561   1.81434  -0.23301    0.498263  -0.348717  -0.189849 
C  1.63068    2.97911   0.0794974 -0.684919  -0.0136213  0.888657 
H  2.93652    5.96942   2.80665    0.283003   0.550177   0.503011 
H  1.94888    4.77979   3.69506    0.399448  -0.441772  -0.48034  
H  1.35469    5.56417   2.21224   -0.378332   0.193892   0.323931 
H  4.67021    5.1209    1.67324    0.730184   0.372927   0.449131 
H  4.61714    3.91053   0.458948  -1.00095   -0.0934672  0.089167 
H  3.74143    5.50188   0.285846   0.0799426 -0.131014  -0.636597 
H  2.55274    2.15687   3.24021   -0.0183884  0.222542   0.470613 
H  1.32927    0.134125  2.63482    0.265706  -0.0294188  0.0130078
H -0.0534805 -1.05652   0.780521   0.149699  -0.903617   0.0391531
H  1.93588   -1.12468  -1.53738    0.101276   0.213466  -0.238048 
H  0.764602  -3.84783   0.622938   0.0945012  0.301787   0.588572 
H -0.355355  -5.84184  -0.15798    0.0434922  0.112253  -0.05159  
H -0.838181  -4.11171  -4.00977   -0.0252925  0.123871  -0.570263 
H  0.217807  -2.03844  -3.21804    0.0240783  0.209662   0.132513 
H  0.491245   1.6718   -1.1842    -0.0563681  0.170135  -0.593564 
H  1.54807    3.78368  -0.636867   0.437633   0.115645   0.161279 
36
Energy=-232.633465819 Properties=species:S:1:pos:R:3:forces:R:3
C  5.94931    0.995435  3.18383  -0.366902     0.245284   1.70659  
N  4.59021    0.577314  3.47192   0.183366     0.16184    0.495455 
C  4.16673    0.15991   4.78658   1.22375     -0.111234   0.341514 
C  3.77884    0.307635  2.42102  -1.35858     -1.10239   -1.70754  
C  3.28633    1.3596    1.62735   0.0530805   -0.792301   0.343437 
C  2.4397     1.09289   0.592751 -0.792071    -0.27905   -0.720449 
C  2.00038   -0.214056  0.263541 -0.053865     2.11894    0.668878 
C  0.944252  -0.351953 -0.725824  0.00515464  -1.22843   -0.512448 
C -0.0983611  0.416422 -1.07405   1.27762      0.99456    0.123419 
C -1.03286    0.193322 -2.16596  -0.881341    -1.45264   -0.257492 
C -1.29883    0.90253  -3.34763   0.688296     0.252041   1.30056  
C -2.27972    0.519231 -4.21324  -0.788483    -0.374387  -0.388597 
C -3.07853   -0.57187  -3.90181  -0.0670337   -0.676771   0.299074 
N -4.13205   -0.956209 -4.81061   0.158291     0.526305  -0.541575 
O -3.84804   -0.927497 -5.9969   -0.0840284   -0.0674712  0.298568 
O -5.23215   -1.20939  -4.37262   0.186229    -0.236013   0.239469 
C -2.84483   -1.33682  -2.74227  -0.182029     0.916341  -1.49306  
C -1.81326   -0.9522   -1.93466  -0.103212    -0.2328     0.384848 
C  2.58122   -1.24559   0.98747  -0.487348     0.0743766 -0.0494664
C  3.39618   -1.01673   2.07998   0.35753      0.647426  -0.656542 
H  5.88597    1.97802   2.75953   0.260487     0.561207  -0.578138 
H  6.62267    0.362894  2.59052  -0.641167    -0.257961   0.0259686
H  6.37552    1.11335   4.18514   0.478615     0.042048  -0.195417 
H  4.67103    0.835093  5.45424   0.276066     0.487562   0.680977 
H  3.10733    0.248022  5.06374   0.266827    -0.234628  -0.935525 
H  4.58596   -0.820289  5.02401  -0.453841    -0.477459   0.167159 
H  3.48221    2.37116   1.9034    0.379773     0.377585   0.0169323
H  2.06489    1.8997   -0.026327 -0.0279138    0.0587482  0.160041 
H  1.06288   -1.31756  -1.21701  -0.279047     0.0442015 -0.380958 
H -0.298676   1.33603  -0.554052  0.260401     0.439048   0.218228 
H -0.789246   1.81338  -3.55839   0.548236     0.387443  -0.0469285
H -2.48196    1.0786   -5.11885   0.0636209   -0.0694764  0.10506  
H -3.44045   -2.20483  -2.59634  -0.299683    -0.393455   0.33593  
H -1.66591   -1.53165  -1.03486   0.248517     0.0420249  0.0400884
H  2.30458   -2.23327   0.689751 -0.000410581 -0.642439   0.108366 
H  3.84325   -1.89064   2.53137  -0.0489093    0.251919   0.403567 
36
Energy=-232.26703769 Properties=species:S:1:pos:R:3:forces:R:3
C  0.109813  4.47366  -3.65949    0.514628   1.38246     0.273253  
N  0.650201  4.29089  -2.3252     0.282716   0.759397   -0.725662  
C  1.40768   5.34459  -1.69804   -0.282934   0.0521581   0.0404516 
C  0.676016  3.02917  -1.83244    0.823865  -1.96135     0.851416  
C -0.523747  2.39948  -1.45405    0.866485   0.0803468  -0.248021  
C -0.495576  1.14431  -0.922943   0.165748  -1.52266     0.617004  
C  0.701805  0.416275 -0.709078   0.205241   0.589746    2.39008   
C  0.794586 -0.619928  0.416372  -0.789779  -0.705633   -2.83456   
C  1.81748  -1.16515   1.091     -0.372381   1.68089    -0.091043  
C  1.7871   -2.4029    1.8498    -0.449155  -1.44841     0.0134822 
C  1.71708  -2.65648   3.22851    0.315418   1.05678    -0.868385  
C  1.73214  -3.92397   3.7301     0.168971  -0.928705    0.161803  
C  1.87243  -5.00003   2.86523   -0.187959  -0.324948   -0.64867   
N  1.91114  -6.3375    3.40664   -0.0502068  0.233576    0.725936  
O  1.19262  -6.54423   4.37088    0.14972   -0.0041874  -0.288347  
O  2.68387  -7.14401   2.93912   -0.136884   0.0915286  -0.328509  
C  1.92396  -4.80997   1.47041   -0.158671  -0.179119    1.76061   
C  1.84492  -3.52735   1.00897    0.219606   0.129673   -0.478307  
C  1.86149   1.00896  -1.188      0.0845476  0.383474    0.313108  
C  1.88544   2.30111  -1.6778    -0.711299  -0.493004   -0.649072  
H -0.919129  4.74318  -3.52473   -0.948431  -0.00224887 -0.392987  
H  0.206501  3.69809  -4.43063    0.247609  -0.135852    0.747489  
H  0.626947  5.37425  -4.00547   -0.142102  -0.0995714  -0.517598  
H  1.21639   5.28156  -0.641919  -0.151354  -0.160176    0.729235  
H  2.50364   5.34209  -1.77402   -0.0953903 -0.0520066  -0.6297    
H  0.965068  6.29707  -1.99772    0.390016   0.00680444 -0.243313  
H -1.44045   2.94448  -1.4754    -0.367406   0.179009   -0.316917  
H -1.41842   0.652444 -0.638149  -0.064411   0.187236    0.190843  
H -0.125531 -1.19543   0.316782  -0.0781556 -0.107909    0.788739  
H  2.76916  -0.666983  1.1392     0.297432   0.310564   -0.0584384 
H  1.73234  -1.85369   3.92782   -0.208721   0.598323    0.224436  
H  1.68559  -4.10822   4.79679   -0.0204345  0.0336262  -0.128091  
H  1.95535  -5.67655   0.855943   0.163792  -0.308185   -0.478313  
H  1.91528  -3.39669  -0.0611204 -0.143542   0.234382   -0.0429448 
H  2.75234   0.427728 -1.09195    0.607439  -0.00534621 -0.00408441
H  2.82903   2.63975  -2.08066   -0.144016   0.449335    0.145078  
36
Energy=-232.524462073 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00094  -0.245919  -0.595334 -0.318188  -0.642361   0.59959  
N  6.0519    0.0320057  0.464587  0.962802   1.11387    0.249673 
C  6.47611   0.312908   1.81444   0.993422  -0.512138  -0.339608 
C  4.73103  -0.158319   0.231123 -2.17257   -0.644735  -0.0408916
C  4.04698   0.689555  -0.658993  0.164337  -0.626201   0.58963  
C  2.70994   0.52285   -0.866023 -1.07253   -0.142064   0.0333839
C  1.9391   -0.471348  -0.212676  0.877585   2.47187   -0.247495 
C  0.48601  -0.334305  -0.332123 -0.708778  -1.60963    0.135481 
C -0.418719  0.635189  -0.131507  1.43007    0.642061  -0.860497 
C -1.85397   0.572048  -0.362186 -0.957511  -1.26607    0.55904  
C -2.71309   1.28281   -1.2147    1.38824    0.144783   0.46164  
C -4.06133   1.08142   -1.21086  -0.746122  -0.0067878  0.351053 
C -4.61668   0.187702  -0.306185 -0.119993  -0.0250839  0.221427 
N -6.05333   0.0416558 -0.282189  0.247604  -0.960476  -0.297603 
O -6.46082  -1.03557    0.120675 -0.132845   0.29902    0.19757  
O -6.75543   0.914297  -0.742299  0.207682   0.160908   0.137566 
C -3.80378  -0.571674   0.558018 -0.940921   0.718987  -1.27832  
C -2.45411  -0.381231   0.477949  0.0569189 -0.241902   0.389844 
C  2.65052  -1.36434    0.57596  -0.526087   0.280023   0.0956082
C  3.99287  -1.19645    0.858886  0.0852458  0.17239   -1.04699  
H  7.95166  -0.275898  -0.100618  0.755006   0.106021  -0.151371 
H  7.04941   0.398274  -1.48313  -0.354582   0.209882   0.448442 
H  6.7839   -1.26869   -0.919396  0.120867  -0.0530544 -0.414255 
H  7.54012   0.446579   1.73723   0.746713   0.177105   0.177492 
H  6.12275   1.23562    2.29469  -0.587929  -0.36563   -0.390356 
H  6.35851  -0.566954   2.45079  -0.435347   0.12336    0.332383 
H  4.54708   1.5311    -1.08268   0.374515   0.141863  -0.364377 
H  2.18107   1.16852   -1.55747   0.0658635  0.140727   0.119165 
H  0.128175 -1.33321   -0.580893 -0.677648   0.0425675 -0.194975 
H -0.111259  1.61136    0.198282  0.440754   0.389261  -0.0739668
H -2.33697   2.06269   -1.83443   0.449095   0.246631  -0.464015 
H -4.71636   1.64132   -1.86766   0.0895475 -0.0647976  0.0758559
H -4.28054  -1.29407    1.17475  -0.0993684 -0.301043   0.49339  
H -1.84708  -0.949697   1.16749   0.205121   0.0155275 -0.112386 
H  2.07963  -2.15628    1.00908  -0.0494276 -0.482842   0.437696 
H  4.46034  -1.98395    1.43218   0.238463   0.347967   0.171176 
36
Energy=-232.268892102 Properties=species:S:1:pos:R:3:forces:R:3
C -0.7429     5.45173   0.213604    0.711544   -0.494562    -0.137995 
N  0.100645   4.68219   1.10559    -0.281322    0.405292     0.67502  
C  0.805603   5.32269   2.18949    -0.529704    0.964062    -0.133793 
C  0.416231   3.40108   0.798038    0.922229   -1.8485      -0.591587 
C -0.576922   2.40547   0.837295    0.941378    0.381886    -0.0711996
C -0.252846   1.10969   0.564821    0.751071   -2.04134     -0.449915 
C  1.06236    0.686396  0.247711    0.186603    0.862446     0.529749 
C  1.71778   -0.636691  0.155886   -1.85485    -1.25576     -0.417173 
C  1.39547   -1.463    -0.85011    -0.456346   -0.321865    -1.491    
C  1.75949   -2.84834  -1.14523     0.869195   -0.404693     1.77824  
C  1.37811   -3.72736  -2.17086    -0.290441    1.48219      0.399643 
C  1.69654   -5.0525   -2.14016     0.129885   -0.960293     0.393655 
C  2.37225   -5.56819  -1.04332     0.0352226   0.210078     0.487454 
N  2.65678   -6.98306  -0.996673    0.617224   -0.32751     -0.595222 
O  3.82654   -7.28156  -1.17362    -0.307286    0.0615038    0.335395 
O  1.75326   -7.78078  -0.880728   -0.0141165   0.36886      0.0917134
C  2.80163   -4.73155   0.00547479 -0.198712   -0.892452    -1.49828  
C  2.51341   -3.40078  -0.095863    0.181983   -0.24768      0.431589 
C  2.00348    1.69643   0.107613   -0.167166    0.518294     0.642445 
C  1.73194    3.01233   0.431329   -0.731632    0.000536763 -0.563021 
H -0.297804   6.42679   0.18775    -0.104134    0.849513    -0.0986127
H -1.81997    5.5257    0.413545    0.253207   -0.198198     0.417994 
H -0.603057   5.01692  -0.781168   -0.26594     0.040723    -0.0177438
H  0.0312087  5.76402   2.79074    -0.531986    0.459761     0.71462  
H  1.38541    4.7168    2.89914    -0.0807907  -0.227703    -0.995138 
H  1.36824    6.17529   1.8029      0.622848   -0.0456436    0.085053 
H -1.55503    2.64322   1.19028    -0.429788    0.213824    -0.145088 
H -1.01677    0.34114   0.585631   -0.0488458   0.0126642    0.189489 
H  2.28866   -1.03797   0.993034   -0.00224931  0.769507    -0.159456 
H  0.761974  -1.12843  -1.65195    -0.358639    0.742303    -0.096216 
H  0.754493  -3.39265  -2.96636    -0.194837    0.424643    -0.497487 
H  1.39025   -5.72394  -2.93344    -0.00455129  0.131068     0.0706693
H  3.38018   -5.17121   0.78104     0.190012   -0.0497721    0.568515 
H  2.82391   -2.77781   0.730331    0.0486107  -0.0488798   -0.160425 
H  2.9763     1.38319  -0.202529    0.576417    0.195952    -0.0852165
H  2.51771    3.72476   0.225535   -0.184101    0.269744     0.393326 
36
Energy=-232.216711645 Properties=species:S:1:pos:R:3:forces:R:3
C  5.2973     0.817104  -4.18275   0.417472   -1.05975    0.516948 
N  4.12935    0.0097273 -3.8943    0.0810954  -0.808532  -1.50323  
C  3.53789   -0.805511  -4.92734   0.600051    0.529471  -0.807421 
C  3.42271    0.216686  -2.75709  -1.56525     0.754856   1.53361  
C  3.95409   -0.185912  -1.51827  -0.513628    0.398368  -0.67856  
C  3.22807   -0.0125791 -0.377575 -0.810958    0.319878   1.06027  
C  1.92801    0.552247  -0.360613  0.332242   -2.59225   -0.378866 
C  1.09099    0.200273   0.83926   0.01233     2.07872    0.0979074
C  0.0153054 -0.542273   1.13963   1.82139     0.172367  -1.10427  
C -0.71771   -0.450403   2.38236  -0.953008    0.464833   1.12288  
C -0.332941  -0.840148   3.67468   0.406432   -0.0559015 -1.23824  
C -1.15266   -0.675545   4.75139  -0.808103   -0.1518     0.541871 
C -2.42635   -0.156227   4.5681   -0.26698    -0.0771837 -0.152009 
N -3.29946   -0.0485698  5.71342   0.168537    0.944049   0.0650766
O -3.96547    0.972547   5.7635   -0.179637   -0.35674   -0.066722 
O -3.25978   -0.887413   6.58572   0.104532   -0.118947  -0.296109 
C -2.86039    0.274366   3.29904   0.729901   -0.276272   1.62751  
C -1.98411    0.146224   2.25981  -0.155391   -0.203166  -0.615803 
C  1.46726    1.04135   -1.5747   -0.343226   -0.547973   0.267154 
C  2.14372    0.833808  -2.76191   0.906353    0.478586   0.573341 
H  5.25834    1.68815   -3.55882  -0.0505287   0.635052   0.125284 
H  5.49589    1.09913   -5.22512  -0.577908   -0.228185   0.252686 
H  6.13346    0.210026  -3.82153   0.639179    0.207321  -0.25056  
H  4.36345   -1.06454   -5.56555   0.529202   -0.316187  -0.534892 
H  3.0941    -1.77283   -4.65485  -0.117487    0.698964   0.561308 
H  2.88327   -0.203346  -5.56121  -0.617222   -0.19697   -0.0238308
H  4.87175   -0.728626  -1.48401   0.520349    0.0499888 -0.0463402
H  3.63746   -0.313571   0.57976   0.00442859 -0.236039  -0.0787319
H  1.39271    0.980963   1.53727  -0.206627   -0.351901   0.861278 
H -0.364781  -1.26405    0.439084 -0.115817   -0.132608  -0.298327 
H  0.58627   -1.35342    3.83391   0.668832   -0.0475874 -0.0965727
H -0.84876   -0.987251   5.74357  -0.032971    0.013469  -0.120138 
H -3.817      0.73295    3.23495  -0.503361    0.139718  -0.252739 
H -2.34282    0.453919   1.28834   0.214869    0.0443532 -0.146144 
H  0.518963   1.53187   -1.54651  -0.521418    0.193783  -0.303813 
H  1.72641    1.31087   -3.63689   0.182325   -0.365789  -0.213806 
36
Energy=-232.130426972 Properties=species:S:1:pos:R:3:forces:R:3
C  4.5631    4.59628   1.02624    0.99919    0.328684   -1.26214   
N  4.09769   3.97426  -0.198706   1.33194    1.0528      0.17523   
C  4.20852   4.6721   -1.45396   -0.927916   0.556835    0.132774  
C  3.3537    2.84646  -0.0988529 -1.82339   -1.55273    -0.112442  
C  3.96477   1.63348   0.267736  -0.764399   0.676385   -0.295715  
C  3.22455   0.490551  0.331879  -1.32531   -1.77139    -0.211817  
C  1.84006   0.441931  0.0313703 -0.202747   0.215521   -1.25063   
C  0.911617 -0.667102 -0.422794   1.42093   -1.05262     2.22682   
C -0.152552 -1.02061   0.312921  -0.583999   1.00339    -0.448429  
C -0.98126  -2.21146   0.185705   0.42901   -1.39406    -0.481741  
C -2.36346  -2.40314   0.0346156  0.959592   1.15718     0.40066   
C -2.92053  -3.64711   0.0115974 -0.118293  -0.947163    0.241723  
C -2.11355  -4.76122   0.193625   0.295082   0.221011   -0.291203  
N -2.75862  -6.05301   0.189188   0.535997  -0.929163    0.609469  
O -3.04759  -6.53172   1.27367   -0.0322004  0.407276   -0.478325  
O -2.88142  -6.62603  -0.870393  -0.155695   0.288625   -0.00594495
C -0.717017 -4.63364   0.326722  -1.90022   -0.318215   -0.394819  
C -0.195617 -3.37245   0.283671   0.362672   0.00959511  0.168209  
C  1.23467   1.66468  -0.221394   0.447996   0.441345   -0.187714  
C  1.95673   2.83567  -0.353897   0.416735  -0.141818    0.956449  
H  5.04851   3.83485   1.60428    0.0951732 -0.35749     0.656722  
H  3.87359   5.17536   1.65454   -0.343433  -0.268227   -0.407889  
H  5.35047   5.26582   0.665755   0.0402363  0.258489    0.436834  
H  3.49507   5.47581  -1.42239   -0.630822   0.986158   -0.285959  
H  5.1669    5.17025  -1.65459    0.098088  -0.718005    0.24106   
H  3.87534   4.04579  -2.28441    0.48677   -0.195234    0.197689  
H  5.02405   1.58496   0.383457   0.380694   0.0942959   0.326691  
H  3.68985  -0.444267  0.622217   0.159719  -0.0159443  -0.160431  
H  1.31218  -1.3889   -1.13433   -0.0973527  0.393586   -0.0801165 
H -0.524951 -0.370976  1.0846     0.0845099  0.470015    0.223833  
H -3.02637  -1.57011   0.015414  -0.198415   0.612127   -0.225572  
H -3.98983  -3.78352  -0.0975988  0.122398   0.09731    -0.00997777
H -0.144236 -5.52682   0.387149   0.48261   -0.312306    0.186746  
H  0.873333 -3.28984   0.416446   0.0191059  0.189181   -0.0889883 
H  0.178257  1.63531  -0.375675  -0.458147   0.33678    -0.214085  
H  1.3786    3.73835  -0.48905    0.393886   0.177778   -0.286968  
36
Energy=-232.652176331 Properties=species:S:1:pos:R:3:forces:R:3
C  1.62756   4.06916   -4.23958   1.011       0.966318    0.402578 
N  2.44646   3.5195    -3.17598   0.518099    0.780478   -1.40838  
C  3.87498   3.71074   -3.209    -0.00260139  0.240003    0.0623409
C  1.89763   2.58115   -2.36747  -0.377917   -2.02305     0.909205 
C  0.934857  2.95493   -1.41224   0.441495   -0.549418   -0.514293 
C  0.409556  2.01814   -0.572706 -0.603694   -1.0966      0.879851 
C  0.792083  0.653307  -0.592357  1.63359     0.246771    2.17176  
C  0.709885 -0.183558   0.687229 -2.35296     0.832826   -2.45781  
C  1.34804  -1.27494    1.13484  -0.0379905   0.1977     -0.687481 
C  0.780605 -2.22707    2.05366   0.00186595 -0.133304    0.711317 
C -0.388993 -2.0106     2.7988    0.385017    0.330352   -0.271685 
C -0.86296  -2.93508    3.68143  -0.0981253  -0.288045    0.417291 
C -0.148628 -4.10535    3.89542  -0.123237   -0.290958    0.148332 
N -0.657989 -5.0296     4.88148   0.615872   -0.626883   -0.844661 
O  0.112563 -5.90571    5.23848  -0.102482    0.145468    0.228253 
O -1.82145  -4.96112    5.20982  -0.0413123   0.311242    0.172806 
C  1.01921  -4.38911    3.16062  -1.49062     0.382488    0.611213 
C  1.42415  -3.46174    2.24393   0.713343    0.137426   -0.201937 
C  1.65965   0.284923  -1.61075   0.537229    0.167255    0.115025 
C  2.25987   1.21014   -2.44372  -1.05929     0.1233     -0.134434 
H  0.701721  4.38195   -3.79855  -0.709653   -0.0165987   0.0317572
H  1.44198   3.49184   -5.15489   0.221634   -0.359922    0.366654 
H  2.17074   4.98087   -4.50776  -0.311295    0.082952   -0.446485 
H  4.17335   3.96414   -2.20764   0.210448    0.107666    0.81088  
H  4.5315    2.87329   -3.48203  -0.417978    0.00185171 -0.521923 
H  4.07752   4.61361   -3.78929   0.161937   -0.376229   -0.287446 
H  0.700841  3.98555   -1.26773  -0.254471    0.406226   -0.188399 
H -0.338669  2.30053    0.1588    0.179682    0.176218    0.130166 
H -0.297542  0.0138642  1.05309   0.196863   -0.0430953   0.623098 
H  2.30736  -1.55083    0.735117  0.239078   -0.0085925  -0.178907 
H -0.895169 -1.07501    2.75176  -0.248479    0.459159   -0.242506 
H -1.76265  -2.75443    4.2575    0.110569   -0.0314725  -0.0556461
H  1.48037  -5.33425    3.31407   0.445295   -0.358182    0.044473 
H  2.33727  -3.68114    1.7099    0.00319724  0.11944    -0.221704 
H  1.88979  -0.756383  -1.66904   0.356217   -0.426195   -0.216988 
H  2.86908   0.808299  -3.24042   0.249674    0.413401    0.0436821
36
Energy=-234.213076208 Properties=species:S:1:pos:R:3:forces:R:3
C  6.65966   1.54029    0.477334   0.00941539  0.0470649   0.0591415 
N  6.10369   0.247192   0.162519  -0.0200481   0.138511    0.00483223
C  6.99374  -0.847969  -0.110989   0.0275106  -0.0751809  -0.0704299 
C  4.75298   0.0762316  0.100936  -0.0975772   0.108768    0.0382649 
C  3.86972   1.15381    0.313275   0.124527   -0.0134698  -0.0375174 
C  2.51067   0.987515   0.250234  -0.136602    0.10531     0.00991702
C  1.93039  -0.255811  -0.0305913 -0.0730913  -0.0676547   0.0716645 
C  0.512713 -0.493216  -0.101187   0.0304862   0.0791368  -0.00664034
C -0.460772  0.422226   0.0837648 -0.0619615   0.0431672  -0.0112211 
C -1.87887   0.190885  -0.0183624 -0.0849871  -0.0667992   0.0549408 
C -2.44365  -1.0759    -0.24247    0.0978177   0.0232496  -0.0563439 
C -3.80281  -1.24304   -0.336134  -0.0714804  -0.0953587   0.00913616
C -4.64903  -0.144237  -0.194638   0.0461667  -0.0558029  -0.0328391 
N -6.06113  -0.321847  -0.293705   0.0033599   0.0650741  -0.0169881 
O -6.48474  -1.43913   -0.524145   0.0166548  -0.0591774   0.00580956
O -6.76911   0.657757  -0.14762   -0.0232279   0.0439198   0.0171337 
C -4.1181    1.12354    0.0369651 -0.0420018  -0.0614291   0.00175841
C -2.75726   1.28026    0.123665   0.115363   -0.100417    0.0264753 
C  2.80943  -1.32578   -0.237913   0.0902585   0.0656104   0.0522006 
C  4.17235  -1.17406   -0.169472   0.0568302  -0.0210913  -0.0763779 
H  7.74201   1.47083    0.559049  -0.0189528  -0.0379678  -0.0426477 
H  6.27863   1.9071     1.43434   -0.00435    -0.0230804   0.0359858 
H  6.41803   2.28373   -0.289774   0.0243647  -0.0451905  -0.0397599 
H  6.89572  -1.63543    0.638699  -0.0212052  -0.0843612   0.07253   
H  6.7984   -1.28085   -1.09594   -0.0149716   0.00160965 -0.0247693 
H  8.02016  -0.498622  -0.0986094  0.0895113   0.0505398   0.00262882
H  4.25477   2.14064    0.517253  -0.0202109  -0.051438    0.00539274
H  1.88351   1.85238    0.421853   0.0237182  -0.0881627  -0.0246393 
H  0.244652 -1.51707   -0.334736  -0.00225309  0.0677092  -0.00233251
H -0.1968    1.44621    0.32155    0.0401242  -0.0814489  -0.043551  
H -1.80303  -1.93641   -0.350787  -0.00458099 -0.0074803   0.0106908 
H -4.23391  -2.21965   -0.511237   0.0063203   0.0778301   0.0104891 
H -4.79196   1.95657    0.146141  -0.0369676   0.0758298   0.00788905
H -2.33849   2.2548     0.313082  -0.0120046   0.114523   -0.00869475
H  2.41448  -2.30632   -0.446795  -0.0949235  -0.0860069  -0.0372025 
H  4.78863  -2.04055   -0.345276   0.038969    0.0136638   0.0350734 
36
Energy=-233.857344115 Properties=species:S:1:pos:R:3:forces:R:3
C  4.99311  -2.88733    3.11345  -0.0528002 -0.112203    0.0200453 
N  4.24935  -1.69434    3.43592   0.0993923 -0.185748    0.25543   
C  4.49563  -1.04429    4.69416  -0.0478085  0.0568605   0.0762483 
C  3.3147   -1.2054     2.57291  -0.115299  -0.0425541  -0.291174  
C  3.02477  -1.86304    1.36053   0.134857  -0.030482    0.327288  
C  2.08415  -1.3766     0.490331 -0.211749   0.305005   -0.331912  
C  1.36214  -0.207277   0.760218  0.851903   0.00545307  0.136487  
C  0.435682  0.428657  -0.144622 -0.652694   0.015228   -0.877282  
C  0.529836  0.546713  -1.48519   0.784977  -0.0957232   1.01398   
C -0.42745   1.13802   -2.38794  -1.01767    0.218761   -0.394978  
C -0.954953  2.43454   -2.26653   0.231729  -0.38802     0.33544   
C -1.9167    2.89571   -3.13046  -0.171768   0.10209    -0.244255  
C -2.37666   2.07551   -4.15963   0.125152  -0.0678763   0.197306  
N -3.37975   2.55449   -5.05395  -0.119633   0.143588   -0.147991  
O -3.70846   1.84342   -5.98519   0.0438209 -0.016641    0.0888676 
O -3.8488    3.65766   -4.84132   0.0187489 -0.0596138   0.00194828
C -1.86575   0.787466  -4.3103   -0.0728015  0.178153   -0.0977769 
C -0.908049  0.334485  -3.43762   0.30227    0.176585    0.118214  
C  1.65398   0.446436   1.96355  -0.143134  -0.216597   -0.0621846 
C  2.5996   -0.0260467  2.83982   0.0657295 -0.15501     0.129914  
H  5.62342  -2.71042    2.24489   0.229721  -0.00537118 -0.166434  
H  4.31557  -3.7098     2.86836  -0.0126774 -0.0720608   0.100673  
H  5.6308   -3.2108     3.94307  -0.221114   0.234601   -0.126281  
H  4.96481  -0.0689453  4.5517    0.0422551  0.134143   -0.00625468
H  3.56793  -0.903959   5.25573  -0.019967  -0.0125625   0.00438032
H  5.16104  -1.65198    5.29721   0.066253  -0.0746525   0.0391438 
H  3.5349   -2.77785    1.10246  -0.018845   0.0599837  -0.0127385 
H  1.90497  -1.92563   -0.424672 -0.0937394  0.0945767  -0.00978762
H -0.460243  0.77207    0.359427 -0.0865672  0.301993   -0.154751  
H  1.42588   0.208245  -1.99243   0.0402795 -0.31441     0.119209  
H -0.607373  3.08254   -1.47794   0.0792485 -0.0395053   0.0848428 
H -2.3223    3.89378   -3.03231   0.019838  -0.0694541  -0.0254277 
H -2.23425   0.173631  -5.11489  -0.0341311 -0.0726084  -0.0459617 
H -0.499738 -0.655953  -3.55297  -0.0160374 -0.105533   -0.00647426
H  1.13445   1.35649    2.21451  -0.0930877  0.101442   -0.034626  
H  2.76842   0.52584    3.75      0.0653538  0.00816464 -0.0131285 
36
Energy=-233.3004117 Properties=species:S:1:pos:R:3:forces:R:3
C  3.39271   -5.41049  -0.540382   0.0714472   -0.0480304  -0.0606566  
N  3.71826   -4.16515   0.110364  -0.0766623    0.0102618   0.0422638  
C  4.9381    -4.08016   0.866168   0.136507    -0.158114   -0.0216758  
C  2.86787   -3.10333   0.0278719 -0.152878     0.06327    -0.0690797  
C  1.64454   -3.19917  -0.665441   0.21543     -0.0444354   0.20612    
C  0.784905  -2.13493  -0.74939   -0.679227     0.817393    0.00818293 
C  1.07386   -0.902356 -0.15046    1.79442      1.58978     0.823241   
C  0.422987   0.410022 -0.12519   -1.89049     -1.20858    -0.861366   
C  0.777649   1.68419   0.140586   0.448714    -0.998593    0.220241   
C -0.0766931  2.84283   0.0804318 -0.406637     0.327462   -0.167443   
C -1.47431    2.79093   0.214317   0.36706     -0.278074   -0.112024   
C -2.24179    3.92446   0.113773  -0.141047     0.48973    -0.0441387  
C -1.63256    5.15787  -0.11216    0.377199    -0.687416   -0.0167456  
N -2.43462    6.33281  -0.219969  -0.55612      0.951288   -0.0378714  
O -2.89485    6.61886  -1.30957    0.19964     -0.27376     0.255076   
O -2.61115    6.99249   0.787924   0.145245    -0.290364   -0.202831   
C -0.247198   5.24177  -0.240684  -0.459616     0.197002    0.0560676  
C  0.510316   4.10128  -0.143644   0.000797727 -0.448412    0.202111   
C  2.29116   -0.808103  0.534987   0.731688    -0.847861    0.0156113  
C  3.16456   -1.86418   0.619448  -0.0876915    0.0491275   0.0774741  
H  4.24382   -6.08644  -0.499307   0.0549467    0.0579288   0.0841122  
H  3.14943   -5.24872  -1.59406    0.0588234    0.0202072  -0.000790929
H  2.53656   -5.90376  -0.0679041  0.0177519    0.00827293  0.0590066  
H  5.06396   -4.94204   1.52423   -0.0869047   -0.0909134  -0.0525646  
H  5.80935   -4.01603   0.208534   0.0662962   -0.0494896  -0.0788551  
H  4.91937   -3.18773   1.48177    0.145193    -0.222423    0.121395   
H  1.35631   -4.12697  -1.13431   -0.0141332    0.0860529   0.0199642  
H -0.139785  -2.2693   -1.29498   -0.0475242    0.101522   -0.0179856  
H -0.595444   0.191242 -0.424548  -0.55389      0.75359    -0.181972   
H  1.79409    1.90645   0.444253   0.0580221    0.0191147  -0.205616   
H -1.96056    1.84523   0.392651   0.038506    -0.0467368   0.0315665  
H -3.31793    3.8802    0.214957   0.0629593   -0.0384294   0.00295107 
H  0.200864   6.20612  -0.411584   0.118209     0.0455577  -0.0246946  
H  1.58275    4.15816  -0.231102   0.0846152    0.0591664  -0.0522684  
H  2.56685    0.121593  1.00482    0.00629875  -0.0872164   0.0404135  
H  4.08129   -1.72162   1.16788   -0.0469464    0.172122   -0.05722    
36
Energy=-233.216006691 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68376  -1.41739    1.38221     0.277635     0.119512   -0.0916567
N  6.0108   -0.89225    0.219551    0.00986784   0.274169    0.337324 
C  6.80103  -0.449364  -0.896613    0.194097    -0.00200836  0.0502073
C  4.65147  -0.797962   0.192209   -0.388896    -0.0543387   0.151984 
C  3.87058  -1.173      1.30395     0.145253     0.0428114  -0.433483 
C  2.50342  -1.07796    1.28223    -1.01422      0.133367   -0.214518 
C  1.8133   -0.602097   0.160298    1.17066      1.23406    -0.541669 
C  0.403052 -0.314598  -0.0606921  -1.84592     -0.26047     1.1698   
C -0.311792  0.828348  -0.00981209  1.73163      0.351074   -0.551008 
C -1.72642   1.09136   -0.18128    -1.08761     -1.36902     0.0739771
C -2.36293   1.92454   -1.11649     0.806111    -0.0530895   0.311537 
C -3.73158   2.00296   -1.18477    -0.292349    -0.0334493   0.0483756
C -4.51497   1.23593   -0.323704    0.292432     0.0436924   0.057252 
N -5.93734   1.32259   -0.392811   -0.325138    -0.0324199  -0.106193 
O -6.59007   0.809537   0.496904    0.142932     0.0241175  -0.0510254
O -6.42396   1.90075   -1.34734     0.0677648   -0.00200514  0.0895716
C -3.91183   0.393668   0.608826   -0.277028     0.152169   -0.0166049
C -2.54235   0.326823   0.67208    -0.0762183    0.0580491  -0.195812 
C  2.59061  -0.233192  -0.944342    0.250572    -0.0678942   0.248883 
C  3.96014  -0.331282  -0.938171    0.18729     -0.138421    0.107076 
H  6.00818  -1.40741    2.23455     0.397232     0.0110213  -0.0510351
H  7.55046  -0.802586   1.63997     0.0139219    0.0356591  -0.116644 
H  7.03174  -2.44452    1.2291     -0.0173365   -0.0199786  -0.092578 
H  6.2585    0.279469  -1.50175     0.245021    -0.0168085   0.237588 
H  7.74033   0.0036946 -0.567778   -0.108487    -0.0177759   0.138002 
H  7.04342  -1.29644   -1.52864     0.181059    -0.268914   -0.338636 
H  4.34355  -1.53165    2.20472    -0.369798    -0.0504054  -0.0534452
H  1.95802  -1.38055    2.1664     -0.105603     0.0717782  -0.0336598
H -0.111525 -1.26048   -0.183977   -0.633805    -0.00491621 -0.190293 
H  0.198855  1.77586    0.117546    0.566116     0.00106747  0.0137352
H -1.77135   2.52167   -1.79182     0.11628      0.00370376 -0.039055 
H -4.2181    2.64754   -1.90457     0.0330212   -0.052389    0.0525409
H -4.5379   -0.191584   1.2611     -0.053125    -0.0552819   0.062088 
H -2.06756  -0.329479   1.3826      0.000546208 -0.0368434   0.0500453
H  2.10849   0.129362  -1.8372     -0.103126     0.0735042  -0.0378154
H  4.49464  -0.0242587 -1.82222    -0.130785    -0.0933287  -0.0448531
36
Energy=-233.304159589 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0631085  5.6954    0.980357   0.0535638    0.291585   -0.0816618 
N  1.13608    4.91478   0.414865  -0.465795     0.113334    0.0582803 
C  2.34937    5.585     0.0338139  0.0200869    0.173839    0.0405436 
C  0.989736   3.57305   0.225757  -0.181403    -0.230741    0.0432095 
C -0.218031   2.91831   0.540434   0.345404    -0.0432473  -0.255641  
C -0.370955   1.56961   0.350011  -0.0900907   -0.95891    -0.335083  
C  0.659196   0.774813 -0.168193   2.13816      0.225628    0.47487   
C  0.806523  -0.669126 -0.334699  -1.92587     -0.56854     0.0481096 
C  1.68634   -1.60273   0.0827036 -0.251087     1.19652     0.164217  
C  1.55937   -3.0298   -0.0707359  0.00330765  -0.48522    -0.539443  
C  0.349428  -3.67662  -0.373403   0.16884      0.373586    0.0795471 
C  0.291563  -5.03813  -0.537551   0.116661    -0.42346    -0.177984  
C  1.45144   -5.8021   -0.417011  -0.000495222  0.585791    0.0760151 
N  1.38944   -7.21726  -0.5869    -0.0645397   -0.859951   -0.067527  
O  1.06982   -7.65051  -1.67823   -0.0556446    0.278111    0.19147   
O  1.65294   -7.9181    0.373095   0.106073     0.306553   -0.148807  
C  2.66802   -5.18733  -0.125819  -0.273086    -0.356684    0.0695195 
C  2.71364   -3.82576   0.0415032 -0.246092     0.347185    0.0747255 
C  1.85938    1.42651  -0.477034   0.023431     0.583227    0.305046  
C  2.02798    2.77533  -0.28333   -0.00763464   0.301447   -0.139228  
H -0.811475   5.06636   1.13002    0.157424     0.464679    0.0795752 
H -0.224153   6.50591   0.304976   0.0569427    0.0538863  -0.0549898 
H  0.338257   6.13937   1.94302    0.116769    -0.0595774  -0.0201637 
H  2.62374    5.35471  -0.997402  -0.0756711    0.045844   -0.0846046 
H  2.25626    6.66991   0.133682  -0.189422    -0.213842    0.00371599
H  3.1593     5.25984   0.67726    0.375673    -0.0216325   0.188602  
H -1.05523    3.47781   0.927458  -0.0304148   -0.429409   -0.0232612 
H -1.32183    1.12342   0.609876   0.0394856   -0.11975     0.0183668 
H -0.0777666 -0.976045 -0.881063  -0.152807    -0.80462    -0.0487314 
H  2.57393   -1.2994    0.625768   0.00594447   0.163613   -0.035443  
H -0.555977  -3.09968  -0.473279  -0.00360704   0.0398239   0.0451371 
H -0.642405  -5.53294  -0.768105   0.0429678    0.0500364   0.0154977 
H  3.55106   -5.79803  -0.0408295  0.113051     0.00527927  0.0234499 
H  3.65155   -3.3408    0.256285   0.107076    -0.00976742  0.0167639 
H  2.6876     0.85924  -0.868624   0.0198491   -0.077073   -0.0269321 
H  2.9774     3.21105  -0.548388   0.00295263   0.0624532   0.0228396 
36
Energy=-233.188687643 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68465   -1.79041    1.14302    0.250221    0.0404928  -0.0422893 
N  6.02179   -0.68756    0.491312  -0.115128   -0.277271   -0.304823  
C  6.81796    0.397372  -0.0141707  0.2269     -0.0983912   0.0100891 
C  4.66348   -0.672031   0.381051  -0.165289   -0.0849934   0.0167296 
C  3.87439   -1.70496    0.925833   0.086722    0.260082   -0.108375  
C  2.50793   -1.69283    0.819551  -1.06129    -0.0234908  -0.226645  
C  1.82628   -0.656215   0.169752   0.1755      2.27929    -0.633751  
C  0.417021  -0.342973  -0.0719992 -0.965503   -1.95542     0.60725   
C -0.332609   0.777556  -0.120831   1.14853     1.23658     0.589751  
C -1.76012    0.996608  -0.2489    -0.434911   -1.64316    -0.668915  
C -2.57007    1.99759    0.313221   0.904269   -0.106321   -0.00496105
C -3.92785    2.01098    0.11259   -0.26633     0.011462   -0.291752  
C -4.52357    1.02526   -0.67289    0.28786     0.0449379   0.0924019 
N -5.93513    1.04087   -0.879383  -0.43083    -0.0360471  -0.0268966 
O -6.47546    2.11482   -1.06793    0.175307    0.00648424  0.142323  
O -6.52676   -0.0227432 -0.849318   0.20662     0.013657   -0.115784  
C -3.74455    0.0242387 -1.25071   -0.307484    0.00373098  0.0925043 
C -2.38837    0.0173185 -1.03933   -0.383833    0.0608933   0.0472632 
C  2.61215    0.367302  -0.373719   0.962114    0.0240827   0.149573  
C  3.98206    0.362698  -0.281141  -0.0654001  -0.00753143  0.0423009 
H  6.80292   -1.57421    2.20239    0.0603838  -0.0516043   0.326771  
H  7.68213   -1.95102    0.724908  -0.106735    0.129203   -0.0966381 
H  6.12152   -2.7243     1.0417     0.261415    0.263339   -0.136396  
H  7.19132    1.03038    0.793068   0.0797949   0.0237608   0.137158  
H  7.67192    0.0308043 -0.590421  -0.0107898  -0.112864    0.0831646 
H  6.21288    1.01265   -0.670711   0.293106    0.00236937 -0.0387663 
H  4.33856   -2.52354    1.45328   -0.224985    0.0759986   0.0201238 
H  1.95592   -2.51351    1.25835   -0.109362    0.0424772   0.00994331
H -0.0637705 -1.3105    -0.158088  -0.885731   -0.0517019   0.0985185 
H  0.144035   1.74683   -0.0309424  0.54629     0.0328018   0.342207  
H -2.12433    2.76905    0.920471   0.105558    0.0209154   0.0790191 
H -4.54859    2.78196    0.549105   0.0586921  -0.0515262  -0.0226754 
H -4.22693   -0.724517  -1.8562    -0.0364842  -0.0799744  -0.0636054 
H -1.77697   -0.746482  -1.49076   -0.0580733  -0.0225494  -0.0568233 
H  2.13806    1.18342   -0.893592  -0.00681434  0.00460794 -0.012935  
H  4.52276    1.18615   -0.718274  -0.194307    0.025675   -0.0350577 
36
Energy=-233.647183787 Properties=species:S:1:pos:R:3:forces:R:3
C  3.96165   0.691497  -4.99176   0.0231889 -0.0168991   -0.162055  
N  2.70478   0.0609009 -4.67076   0.141461  -0.00691206  -0.178876  
C  1.86143  -0.400282  -5.73962  -0.0691478  0.000353062 -0.0333754 
C  2.31793  -0.0783833 -3.37139   0.0606947  0.0274165    0.370611  
C  3.10982   0.417424  -2.31617  -0.0563806 -0.0850738   -0.416793  
C  2.72411   0.281836  -1.00793  -0.395624   0.0539442    0.574035  
C  1.52632  -0.350823  -0.652255 -0.0709979  0.474522    -0.901144  
C  0.959963 -0.469819   0.672012  0.174647   0.191455     1.29745   
C  0.760125  0.504534   1.58339   0.019656  -0.180875    -1.23245   
C  0.21662   0.36125    2.91157  -0.0561768 -0.471705     0.953732  
C -0.857796 -0.480581   3.24459   0.377229   0.163054    -0.458926  
C -1.28352  -0.611948   4.54287   0.0302825 -0.0626681    0.552368  
C -0.636575  0.0881894  5.5601    0.146581   0.0329231   -0.601419  
N -1.08096  -0.0486987  6.90887  -0.311041  -0.066952     0.816608  
O -1.01684  -1.14884    7.42507  -0.0379755  0.143621    -0.318463  
O -1.50864   0.942962   7.47092   0.258375  -0.09797     -0.240554  
C  0.437891  0.924264   5.26128  -0.390541  -0.0735276    0.272725  
C  0.852089  1.05234    3.95898  -0.17703   -0.0385232   -0.437079  
C  0.742652 -0.845677  -1.70178   0.295881  -0.123565     0.0886753 
C  1.12173  -0.723479  -3.0158    0.113782   0.0717297   -0.194347  
H  3.9268    1.74244   -4.71375   0.102142   0.286986     0.054929  
H  4.16234   0.639901  -6.06538  -0.123983  -0.102839     0.179503  
H  4.80194   0.22322   -4.46815  -0.0986592 -0.0638481   -0.0463971 
H  1.84413  -1.49068   -5.78929  -0.0388864 -0.158229    -0.00369318
H  0.835444 -0.0425786 -5.61684   0.0285785  0.0314162    0.00192764
H  2.23287  -0.0269506 -6.68746   0.0538419  0.0624706   -0.0893954 
H  4.03585   0.929709  -2.52533  -0.0305791 -0.0571178    0.0282353 
H  3.37379   0.683352  -0.24146  -0.103376  -0.0403262    0.0871656 
H  0.765588 -1.50119    0.942535 -0.312592  -0.0111144    0.178078  
H  0.957337  1.53673    1.31797   0.310384  -0.0412646   -0.117883  
H -1.36662  -1.03157    2.46993   0.016333   0.023199    -0.100395  
H -2.11279  -1.25922    4.79513   0.0430544  0.035323    -0.0380114 
H  0.923856  1.45225    6.0644    0.0853251  0.0727948    0.0242017 
H  1.68855   1.68814    3.72006   0.0720054  0.0591275    0.0201369 
H -0.18354  -1.35069   -1.4822   -0.113534  -0.00870287   0.0930586 
H  0.466352 -1.12349   -3.77208   0.0330804 -0.0222229   -0.0221768 
36
Energy=-233.119196772 Properties=species:S:1:pos:R:3:forces:R:3
C -3.95707    -2.2934     -1.40138   -0.219207   0.086152  -0.134284   
N -3.47671    -0.976651   -1.06101   -0.0748553 -0.141013   0.0662193  
C -4.3743      0.137322   -1.20198   -0.192303  -0.110392  -0.0353656  
C -2.19467    -0.795921   -0.635388   0.378269  -0.0993227  0.126178   
C -1.29425    -1.87676    -0.549164  -0.227138   0.388323   0.0266626  
C -0.00333906 -1.69984    -0.123869   0.898123   0.344716   0.362027   
C  0.4881     -0.440656    0.242718  -0.929693   0.828866  -1.17987    
C  1.82492    -0.00017974  0.612138   1.73404   -0.711047   0.323213   
C  2.83552     0.524112   -0.111543  -2.03642    0.0142565  0.0545758  
C  4.15836     0.894323    0.333239   1.18098   -0.213644   0.855212   
C  4.44958     1.85242     1.31873   -0.567752  -0.361874  -0.363851   
C  5.7387      2.08023     1.73139    0.599164   0.0855969 -0.0538422  
C  6.78528     1.34361     1.17862   -0.578837  -0.0419985 -0.174116   
N  8.12531     1.58289     1.60579    0.762825   0.174292   0.313792   
O  8.76108     0.647341    2.05457   -0.248664   0.04423   -0.264316   
O  8.55981     2.71583     1.50645   -0.298813  -0.177733   0.0458506  
C  6.52614     0.380231    0.205195   0.303904   0.181418   0.344998   
C  5.23391     0.164162   -0.203935  -0.442746   0.252449  -0.00870406 
C -0.4089      0.631264    0.159585  -0.166833  -0.271586  -0.108536   
C -1.70672     0.465921   -0.257053  -0.0548756 -0.23091    0.00642686 
H -3.25821    -3.04599    -1.04336   -0.437928   0.0276486  0.00461665 
H -4.03848    -2.40696    -2.48584   -0.0681335  0.0142577 -0.126995   
H -4.94038    -2.49968    -0.965376   0.066832   0.207333   0.0402799  
H -4.79859     0.18654    -2.20661   -0.0238384 -0.128527  -0.0889592  
H -5.19492     0.0805745  -0.48154   -0.0878983 -0.091695   0.0250173  
H -3.83479     1.06009    -1.01989   -0.289295  -0.0208843 -0.164135   
H -1.60707    -2.86929    -0.833344   0.345256   0.0704436  0.0663117  
H  0.641303   -2.56772    -0.0790516  0.109907   0.0796901 -0.00218435 
H  1.99456    -0.269497    1.64817    0.534001   0.169717   0.260257   
H  2.67096     0.790856   -1.1491    -0.181243  -0.289507  -0.168273   
H  3.65106     2.42816     1.75859   -0.113342  -0.0392577 -0.000996843
H  5.95933     2.82056     2.4887    -0.0314864 -0.0262508 -0.0589928  
H  7.35062    -0.178485   -0.2047     0.0309208 -0.0939326 -0.057243   
H  5.02306    -0.585923   -0.948183   0.0146912 -0.0505895 -0.0769614  
H -0.0845442   1.61973     0.440314   0.109498   0.0819614 -0.0073523  
H -2.33999     1.33683    -0.301618   0.202888   0.0488138  0.153339   
36
Energy=-233.156323562 Properties=species:S:1:pos:R:3:forces:R:3
C  2.81588   1.78491  -5.3855   -0.105556     0.0583763 -0.22986   
N  1.67602   1.88707  -4.50762  -0.0863738   -0.122251   0.107005  
C  0.488691  2.54604  -4.9792   -0.0234234    0.0903521 -0.0989872 
C  1.73425   1.37852  -3.24453   0.13965     -0.169871   0.192361  
C  2.90994   0.776615 -2.75274  -0.240624     0.239258  -0.128463  
C  2.97426   0.265705 -1.48251   0.000176388 -0.310465   1.11111   
C  1.88095   0.317506 -0.608754 -2.51826      0.259187  -0.0256552 
C  1.61329  -0.203596  0.733749  1.97825     -0.725601   0.579511  
C  0.531069 -0.559926  1.45607   0.328519     0.192706  -2.09084   
C  0.472377 -1.20028   2.74992   0.706009     0.0749651  1.4988    
C  0.810775 -2.53491   3.0296   -0.0603684    0.536463  -0.623929  
C  0.798514 -3.01837   4.31417  -0.232066    -0.0792123  0.52062   
C  0.458249 -2.17467   5.37053  -0.0229747    0.138378  -0.503717  
N  0.442511 -2.6786    6.70515   0.0569278   -0.30015    0.635455  
O  1.0215   -2.04311   7.56642  -0.181203     0.0980856 -0.255825  
O -0.14378  -3.7257    6.91022   0.15426      0.13502   -0.228129  
C  0.126234 -0.843443  5.12477   0.1197      -0.321531   0.331287  
C  0.136646 -0.371718  3.83585  -0.0299226   -0.223083  -0.374735  
C  0.712833  0.912824 -1.10031   0.0106505    0.304549  -0.977302  
C  0.632994  1.42097  -2.37336   0.00598232   0.0998716 -0.00852281
H  3.58421   2.48858  -5.07326   0.28923      0.141613   0.0286534 
H  2.54076   2.03086  -6.41478  -0.136358    -0.0611756  0.191654  
H  3.24743   0.778278 -5.38254  -0.186236     0.0799261 -0.0302149 
H -0.129245  1.87367  -5.57736  -0.120342    -0.116255  -0.0597935 
H -0.112502  2.91998  -4.14589   0.207788     0.0192875 -0.28563   
H  0.760846  3.39273  -5.59951   0.0917922    0.199709  -0.142962  
H  3.79207   0.720757 -3.37116  -0.0368256   -0.0146663  0.100163  
H  3.90449  -0.183958 -1.16121  -0.0190601   -0.0594967  0.100678  
H  2.6019   -0.315374  1.16367   0.0436784   -0.525727   0.874399  
H -0.459482 -0.445766  1.03117  -0.0914894    0.119276  -0.171228  
H  1.07952  -3.19942   2.22412   0.0521311    0.0461302 -0.111399  
H  1.05729  -4.04731   4.52537  -0.0293092    0.058358  -0.0282931 
H -0.129978 -0.210085  5.95733  -0.00820552   0.0992102  0.0525907 
H -0.108291  0.658668  3.63761  -0.0376131    0.0822795  0.0165812 
H -0.160968  0.968731 -0.472269  0.0202876    0.0654488 -0.020783  
H -0.296597  1.86989  -2.68294  -0.0388227   -0.108965   0.0553933 
36
Energy=-233.297895001 Properties=species:S:1:pos:R:3:forces:R:3
C  1.3495     3.26517    4.93826  -0.0774154    0.0943841    0.0505657 
N  0.812804   2.01369    4.46278   0.131929     0.0915845   -0.102342  
C  0.064378   1.19379    5.37606  -0.0373739    0.0505974    0.165328  
C  1.03726    1.61114    3.1802    0.0802572    0.0689206   -0.106874  
C  1.81635    2.38551    2.29716  -0.0855207   -0.201234     0.147633  
C  2.04685    1.98396    1.00709   0.155289    -0.307652    -1.02584   
C  1.52545    0.786541   0.501348 -1.44616     -2.19079      0.299467  
C  1.55034    0.107521  -0.797345  1.59439      1.61054     -0.962115  
C  1.06995   -1.03776   -1.32411  -1.26865     -0.24748      1.16151   
C  1.11397   -1.58953   -2.66406   1.30447      1.00497     -0.691824  
C  0.0826893 -2.1587    -3.42986   0.0506026    0.100577     0.82407   
C  0.301336  -2.57924   -4.71802   0.0865852   -0.0378532   -0.169863  
C  1.56316   -2.43162   -5.29204  -0.0250852   -0.0216607    0.16096   
N  1.78989   -2.87383   -6.62937  -0.0363733    0.025651    -0.145663  
O  2.92883   -2.85458   -7.05756  -0.0019028    0.0198258    0.0667513 
O  0.825732  -3.24036   -7.27609  -0.000191398 -0.0329242    0.0160597 
C  2.60365   -1.86256   -4.55968   0.0157237   -0.113463    -0.152538  
C  2.37541   -1.45022   -3.27056  -0.0597982   -0.0182185   -0.354552  
C  0.74895    0.0203049  1.37911  -0.198529     0.354757     1.1452    
C  0.503918   0.415404   2.67105  -0.00299813  -0.099464    -0.00215442
H  0.777012   3.61619    5.79385  -0.0654322   -0.079631     0.0539774 
H  1.29078    4.03411    4.1631   -0.113586    -0.0632227    0.15047   
H  2.39796    3.16903    5.23996   0.0304449   -0.0453037    0.0181128 
H  0.463223   1.25457    6.39044   0.0804955    0.12215     -0.0806601 
H -0.988999   1.48622    5.3997   -0.0972123    0.0694923    0.0389998 
H  0.115374   0.158797   5.0568    0.0562503   -0.0835931    0.218898  
H  2.26006    3.31024    2.63142   0.0417292   -0.106362    -0.120903  
H  2.6533     2.62059    0.376461  0.0158113   -0.0434118   -0.100176  
H  2.14343    0.77136   -1.4156    0.048942    -0.193644    -0.979253  
H  0.479916  -1.70622   -0.707847 -0.245        0.127683     0.360147  
H -0.899809  -2.2768    -3.00167  -0.0732835    0.0364587    0.0996872 
H -0.494601  -3.01932   -5.30376   0.0618866    0.0412545    0.0452018 
H  3.56877   -1.75597   -5.02564   0.090899     0.000528315 -0.0386649 
H  3.17101   -0.999521  -2.70058   0.0633372   -0.0171511   -0.00410662
H  0.315136  -0.904769   1.03687   0.0108411    0.0687469    0.119723  
H -0.0983118 -0.227073   3.29238  -0.0853672    0.0149379   -0.105241  
36
Energy=-233.046741556 Properties=species:S:1:pos:R:3:forces:R:3
C -1.20799    5.02156  -1.84809   -0.541914  -0.310295   -0.863421  
N -0.409955   4.65349  -0.720176  -0.20739    1.99052     0.458839  
C -0.104508   5.64673   0.296084  -0.698732  -0.495156    0.628751  
C  0.107334   3.39504  -0.607553   0.766074  -1.5136     -0.550279  
C -0.442868   2.48833   0.303547  -0.208303   1.70916     1.20261   
C  0.0757417  1.25866   0.507084   0.928347  -1.80796    -0.371951  
C  1.10693    0.722149 -0.313604  -0.467934   0.337266    0.561356  
C  1.69998   -0.607684 -0.197594  -0.264054   0.393857    0.158124  
C  1.23474   -1.67914   0.476022  -0.232022   0.337487    0.417655  
C  1.94037   -2.93596   0.632848  -1.34827   -0.110955    0.124983  
C  3.31165   -3.0481    0.627662   0.816545   0.319742    0.0129536 
C  3.92423   -4.26168   0.798468  -0.116428  -0.636056   -0.387787  
C  3.1646    -5.42776   0.86811   -0.379961   0.458392    0.860389  
N  3.77103   -6.69499   1.11337    0.360239   1.12566    -0.945207  
O  4.96586   -6.7295    0.913352   0.512355  -0.627248    0.232554  
O  3.06107   -7.60685   1.43308   -0.217564  -0.851181    0.356931  
C  1.78573   -5.32232   0.957562  -0.564707  -0.778751   -0.311637  
C  1.18134   -4.09997   0.86724    0.247039   0.0743231  -0.313994  
C  1.61472    1.61166  -1.26318   -0.0558526 -0.800772   -0.369974  
C  1.14597    2.88613  -1.42252   -0.908129   0.516421   -0.1503    
H -0.915738   4.37222  -2.69994    0.0136239  0.655778    0.175915  
H -1.26575    6.09996  -2.14715    0.710408  -0.887163    0.424487  
H -2.24291    4.73328  -1.63208   -0.385272   0.0658634  -0.0221581 
H  0.707062   6.22726  -0.0190005  1.28265    1.37633    -0.968598  
H -0.902115   6.36259   0.613772   0.120102  -0.956729   -0.424162  
H  0.328613   5.16927   1.1699    -0.514089  -0.433403    0.369911  
H -1.18476    2.90315   1.01164    0.241237  -0.4537     -0.552339  
H -0.324646   0.626542  1.27285   -0.228664  -0.219403    0.260648  
H  2.63067   -0.679294 -0.757545  -0.129193  -0.215209    0.134617  
H  0.275109  -1.67189   1.01899    0.435209   0.268277   -0.502056  
H  3.91215   -2.15372   0.557309   0.0513268 -0.00464282 -0.0777163 
H  4.98019   -4.38249   0.798778   0.646874   0.135671    0.0679085 
H  1.17161   -6.23031   1.00511    0.382266   0.38737     0.193289  
H  0.11464   -4.10948   0.91622   -0.417639   0.453681   -0.00543196
H  2.3156     1.21969  -1.98726    0.290322   0.130514    0.0855933 
H  1.52605    3.44778  -2.25934    0.0815066  0.365916    0.089499  
36
Energy=-231.478284773 Properties=species:S:1:pos:R:3:forces:R:3
C  6.10156   -1.24082  -2.63355   1.067      0.787838   -1.50385  
N  4.75409   -1.43271  -3.08443  -0.956875  -0.348863    0.0453136
C  4.36765   -1.87576  -4.41674   0.715285   0.249864   -0.190214 
C  3.73746   -1.17369  -2.21075  -1.29658    1.02585     1.61664  
C  3.0801    -2.2259   -1.56602   0.315747  -0.741315   -1.72394  
C  2.02215   -2.03003  -0.75064  -2.02927    1.06333     1.87067  
C  1.60697   -0.732133 -0.340987  0.0204918  2.57697    -1.10177  
C  0.481047  -0.103961  0.429227 -0.277167  -2.92376     0.787204 
C  0.07515    1.10078   0.878758  1.36425    2.13057    -0.472224 
C -0.93193    1.5478    1.85016  -0.69726   -3.44859    -1.08149  
C -1.09194    2.72313   2.5473    0.582208   0.759115   -0.57036  
C -2.10313    2.87421   3.45938  -0.170801  -0.58999     0.545783 
C -2.92418    1.79565   3.78217   0.271485   0.51763    -0.51745  
N -3.99549    1.94644   4.71253   0.217299  -0.541945   -1.1844   
O -4.8876     1.14227   4.55045  -0.68409   -0.0975502   0.689152 
O -3.97273    2.85997   5.48887  -0.0818235  0.498101    0.696971 
C -2.82818    0.634917  3.03123  -0.449593  -0.927445    0.489995 
C -1.86844    0.517008  2.06553  -0.41574    0.209886    0.92987  
C  2.30542    0.317283 -0.942371  0.880668   0.15693     0.230378 
C  3.32792    0.125915 -1.82965   1.02724   -0.440326   -0.128704 
H  6.74728   -1.87424  -3.27737  -0.124481   0.0153563   0.69053  
H  6.39953   -1.30324  -1.55511  -1.05763   -0.552943   -0.932722 
H  6.34441   -0.21537  -2.93403   0.621241   0.419228    0.163096 
H  4.7765    -2.83109  -4.53973   0.394941  -2.18542    -0.246908 
H  3.2987    -1.94473  -4.73632   0.833264   0.621628    1.07203  
H  4.93752   -1.32584  -5.15968  -0.231045   0.845319   -0.29591  
H  3.3222    -3.24276  -1.92832  -0.076664   0.571362    0.561632 
H  1.49562   -2.86824  -0.342672 -0.18836   -0.436226    0.20535  
H -0.0447551 -1.0054    0.738709 -0.771682   0.268267    0.715067 
H  0.544036   2.04596   0.558561  0.619922  -0.620756   -0.297776 
H -0.451282   3.56147   2.31881   0.138923   0.0748108   0.0909022
H -2.25359    3.76797   4.01454   0.0567699  0.637495    0.175073 
H -3.46137   -0.226896  3.27658   0.102348   0.533317   -0.162029 
H -1.84377   -0.419742  1.55344   0.249562  -0.0942623  -0.380596 
H  2.1099     1.31713  -0.580081 -0.0714841  0.00280366 -0.354957 
H  3.87491    0.998996 -2.14384   0.10191   -0.0162747  -0.430357 
36
Energy=-232.113499849 Properties=species:S:1:pos:R:3:forces:R:3
C -0.609107 -3.31062     4.43052   0.684833    -1.47756    0.123839  
N -1.00071  -3.16377     3.05955  -1.19688     -0.287801  -0.198116  
C -1.9869   -4.00834     2.40198   0.139369     0.0186097  0.157953  
C -0.455469 -2.16237     2.30863   1.53271      1.56525   -0.85272   
C -1.18373  -0.995159    2.05924  -1.31981     -1.35295    0.100185  
C -0.72167  -0.00721582  1.26366   1.68735      1.79812   -1.36377   
C  0.610515  0.00726249  0.763862  0.31968     -2.3193    -1.58296   
C  1.32337   0.813351   -0.280051 -1.54042      1.53221    1.20836   
C  2.00679   0.678018   -1.43454  -0.655204    -0.872418   0.575274  
C  2.59366   1.77502    -2.18413   0.782889    -1.25713    0.0622805 
C  2.41241   3.10678    -1.8899   -0.170297     0.67202    0.586155  
C  3.07909   4.08286    -2.58274  -0.0242875    0.0178223 -0.679681  
C  3.87152   3.74867    -3.6791   -0.0447082   -0.0303075  0.932174  
N  4.59028   4.7594     -4.38462   0.0739399   -1.39375    0.0638927 
O  5.20483   4.34103    -5.34176   0.35408      0.635409  -0.623391  
O  4.60055   5.87512    -3.9455   -0.0281824    0.884152  -0.00535134
C  4.12817   2.41107    -3.93478   0.220442    -0.119944  -1.10028   
C  3.523     1.43902    -3.18882  -0.52521      0.259896  -0.0972081 
C  1.35568  -1.13504     1.06491   0.357259     0.178684   0.450958  
C  0.866931 -2.17517     1.80562  -0.507859    -0.237653   1.16301   
H -0.9931   -4.30298     4.74745   0.000942325  0.724093   0.272868  
H -0.794219 -2.52485     5.20771  -0.558857    -0.303357  -0.99768   
H  0.479278 -3.43648     4.41081   0.247582     0.0728353  0.287219  
H -2.56228  -4.43947     3.16224  -1.37345     -0.419277   1.36509   
H -2.70782  -3.58534     1.65976   1.03165      0.257449   0.545016  
H -1.51599  -4.8961      1.99057   0.492568    -0.0301859 -0.832591  
H -2.248    -1.0146      2.36059   0.736058     0.298169  -0.00169047
H -1.34484   0.831952    1.03186  -0.313603     0.353058  -0.0992772 
H  1.15349   1.80366     0.138611  0.452514     0.71443   -0.701804  
H  2.16501  -0.297597   -1.92331  -0.186802     0.36292    0.564602  
H  1.78736   3.38015    -1.05322  -0.0939544    0.0877696 -0.0949499 
H  2.96097   5.11969    -2.38104  -0.152995     0.568915   0.312903  
H  4.74348   2.12956    -4.79849  -0.0957612    0.233173   0.532964  
H  3.75176   0.43443    -3.46957  -0.131096    -0.528963   0.243784  
H  2.40653  -1.12487     0.81039  -0.0313403   -0.226276  -0.280739  
H  1.56094  -2.95271     2.07758  -0.16314     -0.378109  -0.0363201 
36
Energy=-232.166667189 Properties=species:S:1:pos:R:3:forces:R:3
C -1.86947    3.84087   3.10471   0.701721  -0.576721   1.2344   
N -2.24612    2.8724    2.11986  -1.80192    0.61095    0.613257 
C -3.6564     2.58757   1.90144   0.0528955  1.09509    0.116891 
C -1.30629    2.1795    1.41236   1.71316   -1.0868    -0.454972 
C -1.01531    2.53773   0.092535 -1.90849    0.35698    0.117108 
C -0.149758   1.84154  -0.674681  2.18349   -1.6628    -1.0193   
C  0.667446   0.802148 -0.148793 -0.442979  -2.06545    1.85869  
C  1.60819   -0.247741 -0.669111 -0.495341   2.471     -2.01076  
C  2.29932   -1.33158  -0.261835 -0.670455   0.379111   0.612325 
C  3.30783   -2.01221  -1.05266  -0.187856  -0.245478   1.3683   
C  3.73719   -1.58438  -2.28782   0.19911    0.57702   -0.687911 
C  4.74761   -2.23072  -2.95002   0.0385324 -0.670337  -0.134856 
C  5.28559   -3.40747  -2.43284   0.176774   0.480331   0.822467 
N  6.37944   -4.07097  -3.063    -1.05609    0.879711  -0.577321 
O  6.83987   -3.47853  -4.01475   0.732348  -0.250523  -0.397806 
O  6.70845   -5.14678  -2.64809   0.537842  -0.695084   0.179233 
C  4.92232   -3.803    -1.15534   0.0360318 -1.04301    0.162066 
C  3.97021   -3.10797  -0.46398  -0.345444  -0.0347448 -0.387714 
C  0.415385   0.485969  1.18809   0.249307   0.560369   0.642454 
C -0.515728   1.13619   1.94943  -0.320666   1.0191     0.46416  
H -2.18916    3.41166   4.07746  -0.142598   0.802731   0.0430097
H -2.15603    4.92018   3.01143  -0.378937  -1.02996   -0.367386 
H -0.774954   3.84357   3.15794  -0.0207797  0.0472315 -0.116988 
H -3.75408    1.92164   1.10023   0.175955  -1.51429   -1.05032  
H -4.30678    2.19478   2.72136   0.990671   0.442337  -0.0424436
H -4.10774    3.47561   1.46923  -0.517389   0.653079   0.437289 
H -1.69227    3.28179  -0.367874  0.718194  -0.285174   0.222504 
H -0.0178446  2.09932  -1.70542   0.0432666  0.182523  -0.471105 
H  1.75448    0.144733 -1.6738    0.702744  -0.721624  -0.507632 
H  2.15318   -1.79507   0.727898 -0.0259646  0.441946  -0.47082  
H  3.31644   -0.68319  -2.7077   -0.01037   -0.0865772 -0.125968 
H  5.10185   -1.92646  -3.90479   0.1212     0.378718  -0.524957 
H  5.33009   -4.73107  -0.735505  0.0397337  0.544901  -0.191624 
H  3.72755   -3.49574   0.500954 -0.35727    0.199017   0.451765 
H  1.08551   -0.213352  1.66878  -0.312485  -0.137148   0.0354868
H -0.548271   0.893397  2.99832  -0.417946  -0.0164214  0.158476 
36
Energy=-232.165598243 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69601  -1.08664    0.732355    1.3183    -0.703706   0.0935723
N  5.69066  -2.00557    0.289326    0.734158  -0.213187  -0.945571 
C  5.94243  -3.37906   -0.124671    0.994495   0.469954   0.0347742
C  4.41791  -1.53243    0.147203   -1.96845    1.29323   -0.56774  
C  3.43784  -1.85884    1.08947     1.23715   -1.74205   -0.188199 
C  2.14906  -1.47914    0.957764   -2.28331    1.4724    -0.742204 
C  1.72288  -0.569105  -0.0496735   1.48957    0.234863   0.105983 
C  0.442928  0.0992434 -0.361071   -1.01099   -0.495116   1.08035  
C -0.118709  1.22071    0.134005    1.14366   -0.1887    -0.380028 
C -1.47942   1.67285   -0.119718    0.0360436 -0.152987   1.3287   
C -2.22155   1.4122    -1.24858     0.178519  -0.569197  -0.51907  
C -3.54151   1.77091   -1.32754    -0.526723   0.805198   0.313948 
C -4.13008   2.51135   -0.304328    0.72244   -1.27593    0.0832261
N -5.51835   2.83439   -0.360374    0.342033   1.04597    0.0964845
O -5.76208   3.97015   -0.705983   -0.469377  -0.0307288 -0.11515  
O -6.30049   2.00231    0.00521976 -0.51329   -0.354225  -0.0374079
C -3.42142   2.70869    0.870097   -0.709909   0.933394   0.337293 
C -2.12877   2.27783    0.974956    0.275155   0.287347  -0.647648 
C  2.7191   -0.19809   -0.955569   -0.305856   0.593435   0.301442 
C  4.00996  -0.641142  -0.873141    0.904026  -0.330656   0.69653  
H  6.59835  -0.936675   1.8281     -0.158086   0.434617  -0.44524  
H  6.86133  -0.118602   0.192631   -0.738661  -0.679962   0.302163 
H  7.63673  -1.63696    0.618384    0.216623   0.20642    0.0255462
H  5.53108  -4.00341    0.607379   -1.24529   -1.24725    1.14151  
H  5.60823  -3.7843    -1.1114      0.164285   1.09927    0.398129 
H  6.99882  -3.58615    0.0177445   0.416938   0.207066  -0.55449  
H  3.71721  -2.63032    1.83152    -0.259498   0.715602  -0.228445 
H  1.41418  -1.81985    1.65787    -0.280949  -0.0819731  0.361908 
H -0.135608 -0.559887  -1.00581    -0.33145    0.258954  -0.0145719
H  0.438267  1.94396    0.752432   -0.0764288 -0.78958   -0.0929767
H -1.77226   0.853866  -2.05596     0.0317684  0.104563  -0.109633 
H -4.14195   1.58495   -2.18459    -0.153401  -0.287654  -0.608054 
H -3.8664    3.29604    1.68303     0.0761171 -0.450007  -0.307341 
H -1.64519   2.4952     1.90191     0.526318  -0.153553   0.214571 
H  2.4792    0.579011  -1.66812    -0.0234034 -0.140188  -0.256608 
H  4.72338  -0.203129  -1.5509      0.247478  -0.27563   -0.155765 
36
Energy=-231.946760825 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0651747  3.37532   -4.43999  -0.510318    0.197836  -0.704557 
N -0.266209   3.61374   -3.06891   0.477895    0.756376   0.382948 
C -0.851392   4.85305   -2.57623   0.383773    0.441265  -0.670071 
C  0.0760505  2.68397   -2.12958   1.31894    -1.5321     1.16889  
C -0.905826   1.87016   -1.55636  -0.933782    1.88747   -0.248242 
C -0.633295   0.987382  -0.57203   1.36652    -1.83566    1.82527  
C  0.696999   0.685985  -0.166817  1.05845     0.613253  -1.31     
C  1.34944   -0.249141   0.785037 -1.55258    -1.00189    0.99863  
C  2.05147   -1.39062    0.635297  0.07437    -0.641129  -2.17633  
C  2.39192   -2.49242    1.54054  -0.00526639  2.75983    1.9919   
C  2.44187   -3.85191    1.33491   0.125068   -0.134578  -1.02305  
C  2.70716   -4.71532    2.36513  -0.247771    0.0567634  0.736705 
C  2.82028   -4.23815    3.66941   0.722095    0.614097  -0.424961 
N  3.15956   -5.10047    4.75343  -0.799265   -0.30875   -1.17919  
O  3.29083   -6.26488    4.44404   0.315683   -0.563703   0.557118 
O  3.23184   -4.62812    5.85317   0.258036    0.0399     0.827253 
C  2.85452   -2.86873    3.87901  -0.252799    0.324964   1.05323  
C  2.66928   -2.00742    2.8343   -0.315937   -0.637987   0.430286 
C  1.68141    1.46036   -0.784908  0.158842   -0.601489  -0.384633 
C  1.40494    2.41154   -1.72737  -0.606692    0.329673  -0.92055  
H  0.171637   2.28292   -4.60737   0.332264    0.714582   0.259816 
H  0.905348   3.95191   -4.90622  -0.172061   -0.428487   0.674352 
H -0.822307   3.65172   -5.02033  -0.0827864   0.100566  -0.25036  
H -1.86742    4.82095   -2.8244   -2.2156     -0.14321   -0.0363112
H -0.796776   5.15772   -1.5021    0.648854   -0.885017  -0.887665 
H -0.525398   5.67448   -3.20718   0.757894    0.366624   0.133444 
H -1.95366    2.13957   -1.78729   0.634438   -0.493371   0.0377059
H -1.42725    0.443372  -0.103027 -0.358426   -0.296172   0.112767 
H  1.00984    0.0548905  1.77351   0.06928    -0.529795   0.381501 
H  2.45755   -1.71818   -0.336067 -0.748675    0.690304  -0.292467 
H  2.33885   -4.2361     0.331293 -0.163164   -0.0767223 -0.0623059
H  2.752     -5.76984    2.24007   0.0490872  -0.569627  -0.314496 
H  2.93514   -2.47549    4.90014   0.202583   -0.296003  -0.44295  
H  2.6811    -0.969706   3.086    -0.00987899  0.438462  -0.346105 
H  2.7129     1.19338   -0.600731  0.0814104   0.240106   0.158512 
H  2.24421    2.86843   -2.22441  -0.0604791   0.40362   -0.0560806
36
Energy=-232.442282349 Properties=species:S:1:pos:R:3:forces:R:3
C  0.90987     5.48197   1.84201   -0.409191   1.4722     0.894324 
N -0.0365535   4.41117   1.9504     0.335331   0.601853   0.935644 
C -1.34891     4.58397   2.55314    0.0528571  0.862365  -0.796302 
C  0.355208    3.17897   1.51203    0.906862  -1.90589   -0.33366  
C -0.109786    2.68823   0.288147  -1.68985    1.03805    0.660049 
C  0.187126    1.44884  -0.15707    1.19673   -1.89442   -0.366389 
C  1.13857     0.614172  0.49317   -0.796571   0.722771  -0.162635 
C  1.58592    -0.709451  0.0658588 -0.169071  -0.307029  -0.69566  
C  1.57963    -1.23241  -1.177      0.605357   1.46134   -0.224375 
C  2.0591     -2.53764  -1.64052   -1.56994   -0.830672   1.36338  
C  3.34024    -2.98416  -1.86921    0.516366   0.671758   0.357877 
C  3.59138    -4.29973  -2.15804   -0.47154   -0.642395  -0.79548  
C  2.53681    -5.19258  -2.33785    0.228575   0.67419    0.416345 
N  2.77806    -6.57103  -2.61635   -0.379458   0.459415   0.878318 
O  2.06584    -7.31686  -1.97971   -0.0717676 -0.752832  -0.269515 
O  3.66985    -6.87485  -3.35806    0.445566  -0.290287  -0.460642 
C  1.25073    -4.77782  -2.03061   -0.639039  -0.758819  -0.591108 
C  1.01398    -3.48269  -1.66433    0.385721  -0.035317  -0.532859 
C  1.64632     1.1332    1.6863     0.616714  -0.4948    -0.512411 
C  1.29027     2.35616   2.18328   -0.176097   1.04837   -0.307085 
H  0.574497    6.16822   1.03623    0.580219  -0.243287  -0.0870287
H  2.01297     5.29075   1.79386   -1.25314   -0.521759  -0.293652 
H  0.763496    6.05646   2.76361    0.306259   0.395393   0.144899 
H -1.67995     3.67433   2.95051   -0.0286889 -1.61366    1.02697  
H -1.51261     5.35472   3.34604    0.801873  -0.334877  -0.832883 
H -2.07268     4.71972   1.75511   -0.418615   0.824209  -0.352254 
H -0.91366     3.27493  -0.195017   0.694607  -0.329385   0.0455129
H -0.2565      1.08137  -1.05953   -0.160238  -0.101117  -0.386072 
H  1.94535    -1.30353   0.904149   0.0928059 -0.0828344 -0.297844 
H  1.26987    -0.656725 -2.06492   -0.125532   0.160904   0.679484 
H  4.16536    -2.29831  -1.74976    0.054246   0.0556068 -0.0642124
H  4.56837    -4.67636  -2.34045    0.672456  -0.0251367 -0.0227883
H  0.40757    -5.46516  -2.17379    0.474341   0.180714   0.245621 
H -0.00778075 -3.23815  -1.47313   -0.240807   0.510223   0.214323 
H  2.45633     0.594438  2.15831   -0.123541  -0.141601   0.257409 
H  1.82748     2.71017   3.04715   -0.243807   0.166749   0.264694 
36
Energy=-232.224877043 Properties=species:S:1:pos:R:3:forces:R:3
C  3.61912  -1.44239   -4.96202   -0.993715  -1.06387   -0.0870684
N  4.23091  -1.21713   -3.6875     1.46101   -0.583738  -1.56399  
C  5.66841  -1.39814   -3.559      0.0329384  0.748128  -0.708407 
C  3.48865  -0.86822   -2.59604   -1.48055    0.120824   1.46052  
C  3.46722   0.458796  -2.15615    1.9874    -0.32919   -0.678739 
C  2.8102    0.843556  -1.04136   -1.86406    0.0961377  2.19105  
C  1.94257  -0.0309583 -0.329201  -0.0963461 -0.910042  -1.27977  
C  1.02862   0.0978188  0.829642   0.357249   1.65485    0.333198 
C -0.295681  0.333646   0.923729   0.553059  -0.694304  -0.698939 
C -1.00491   0.660275   2.15086   -0.406105   0.794422  -0.948022 
C -0.547091  0.414036   3.42475    0.721995  -0.156177   0.342189 
C -1.22901   0.867764   4.52307   -0.814131   0.0982014  0.163533 
C -2.46512   1.49316    4.37286    1.21548    0.275875  -0.407781 
N -3.14945   2.00693    5.51435   -0.783706  -0.372156  -0.761383 
O -4.2928    1.62194    5.62982   -0.221812   0.159855   0.448481 
O -2.58287   2.81596    6.19421    0.287719   0.236801   0.631696 
C -2.89753   1.82036    3.09757   -1.22069    0.0503154  0.314601 
C -2.17266   1.43552    2.00485    0.106551  -0.673718   0.169655 
C  1.92072  -1.343     -0.807549  -0.672792   0.244241  -0.101414 
C  2.64485  -1.7582    -1.89044    0.511495   0.193543  -1.13137  
H  3.6984   -2.53564   -5.13865    0.117157   0.340037  -0.740027 
H  3.91171  -0.851817  -5.86829    0.436088  -0.322935   0.996324 
H  2.54398  -1.26544   -4.84548    0.0412924  0.116897   0.01252  
H  5.91515  -1.57682   -2.55794    0.0505041 -0.793073   1.74014  
H  6.20076  -2.17556   -4.16047   -1.07533    0.553314   0.065795 
H  6.14392  -0.432855  -3.70469    0.511904   0.375757  -0.786865 
H  4.19578   1.13969   -2.63517   -0.736235  -0.231816   0.222692 
H  2.88748   1.85314   -0.693451  -0.0274531  0.465021   0.075242 
H  1.65297   0.138364   1.72036   -0.347082   0.11587    0.313637 
H -0.977765  0.258878   0.0606388  0.720507   0.254038   0.200868 
H  0.401361 -0.0847879  3.55543   -0.0609523 -0.15492    0.0650548
H -0.903053  0.694089   5.51969    0.435284  -0.167924   0.497172 
H -3.87184   2.30585    2.96024    0.529092  -0.0295677  0.150093 
H -2.59018   1.70189    1.05877    0.20645   -0.0403484 -0.54921  
H  1.19282  -2.01719   -0.377651   0.171347  -0.182624   0.15023  
H  2.4661   -2.75916   -2.24582    0.346443  -0.187722  -0.101705 
36
Energy=-232.011203444 Properties=species:S:1:pos:R:3:forces:R:3
C  4.59266   -0.777113   4.79646   0.116238   -1.3959     -0.318356  
N  3.44008   -0.0236482  4.40797  -0.203015    0.915364    2.0322    
C  2.72377    0.79418    5.37707   0.601726   -0.419782    0.571909  
C  2.92798   -0.0981797  3.14458  -0.586203   -0.860277   -1.96411   
C  3.15261    0.93818    2.2333    0.0324686   0.935131    1.823     
C  2.60868    0.949113   0.997784 -1.08032    -0.755505   -1.98932   
C  1.9155    -0.171841   0.461412 -0.96684     1.37491     1.61811   
C  1.14287   -0.208681  -0.795828  0.406005    0.347897   -1.10257   
C  0.203683   0.576558  -1.36113   1.39705     1.27091     1.09383   
C -0.357177   0.56034   -2.71708  -0.619743   -2.54005     0.549514  
C  0.0664409  1.16531   -3.87793   0.832132    0.402921    0.344496  
C -0.536508   0.89599   -5.0784   -0.950093   -0.188806   -0.213268  
C -1.66913    0.0859047 -5.1289    1.25671    -0.146316    0.37864   
N -2.26685   -0.229296  -6.38538  -0.78431    -0.0382619   0.843768  
O -3.47049   -0.0909773 -6.41594  -0.205008   -0.0697067  -0.490553  
O -1.56396   -0.67156   -7.25031   0.311627    0.0188302  -0.677934  
C -2.05583   -0.593642  -3.98474  -1.33094    -0.125186   -0.420801  
C -1.40034   -0.383161  -2.80423  -0.0981867   0.584331   -0.369609  
C  1.74386   -1.23045    1.3562    0.318272   -0.352469   -1.04328   
C  2.22559   -1.21604    2.6357    1.03684     0.269623    0.618803  
H  4.2196    -1.78599    5.07157   0.645235    0.0430415   0.552826  
H  5.30928   -0.375896   5.55883  -1.20233     0.0432379  -0.437985  
H  5.20086   -0.949449   3.90136   0.0101022   0.15525    -0.055364  
H  2.80243    1.79018    5.06607  -0.338824    1.91563    -0.843707  
H  1.64869    0.62575    5.63277   0.780776   -0.660707   -0.476715  
H  3.31561    0.829692   6.28679  -0.113842   -0.590819    0.402525  
H  3.61181    1.85577    2.64687  -0.0106997  -0.623027   -0.485727  
H  2.73762    1.80033    0.36133   0.0735933   0.344984   -0.259304  
H  1.57068   -1.0363    -1.35873  -0.475071   -0.0454372  -0.504586  
H -0.226243   1.45427   -0.850706  0.475129   -0.426856    0.355532  
H  0.932814   1.80879   -3.8497   -0.00279586  0.132397    0.00710007
H -0.2342     1.34654   -5.99233   0.422401    0.333833   -0.411044  
H -2.94977   -1.22952   -4.0044    0.505407    0.135026   -0.14404   
H -1.77948   -0.923548  -1.96484   0.228358   -0.0611328   0.539822  
H  1.3284    -2.1493     0.965945 -0.355195    0.00208196  0.115605  
H  2.14021   -2.12795    3.20253  -0.126654    0.0748475   0.360592  
36
Energy=-232.867001031 Properties=species:S:1:pos:R:3:forces:R:3
C  6.80192   -1.48681  -0.972678   0.192678  -1.37568    0.367953  
N  6.06103   -0.833501  0.0650863  1.39048    0.510602   0.476352  
C  6.72863   -0.248898  1.21672   -0.425914   0.653631  -0.40695   
C  4.70569   -0.701947 -0.0333802 -2.04088   -0.228469  -0.54247   
C  4.14466    0.519189 -0.419412   1.55645    0.714588   1.02526   
C  2.81103    0.724448 -0.461385  -2.08054   -0.336702  -0.0453328 
C  1.87271   -0.33186  -0.292599   0.701254   1.12539    1.02933   
C  0.41585   -0.168808 -0.233025   0.28125   -0.0178406 -0.854868  
C -0.358198   0.889672  0.081144   0.666222   0.276576  -0.530499  
C -1.80863    0.932344 -0.0242071  0.575862   0.326574   1.598     
C -2.57637    0.115619 -0.822041   0.0232591 -0.81703   -0.397101  
C -3.94469    0.146288 -0.759052  -0.386648   0.650729  -0.10069   
C -4.5897     1.09042   0.0373108  0.497469  -0.700994  -0.0326794 
N -6.01353    1.11192   0.128211   1.06349    0.301216   0.821037  
O -6.42948    1.82249   1.01753   -0.994372   0.205189   0.00857528
O -6.65377    0.395715 -0.58936   -0.640798  -0.275109  -0.521637  
C -3.83281    1.86097   0.905522  -0.50132    0.969868   0.219655  
C -2.46929    1.7698    0.896746  -0.118497   0.140888  -0.607591  
C  2.44018   -1.56524   0.0352695 -0.805041  -0.153792  -0.780906  
C  3.78783   -1.76197   0.155841   1.0045     0.216334  -0.567494  
H  7.61223   -2.03882  -0.451745   0.0982074  0.409094  -0.613339  
H  7.1814    -0.94673  -1.87824   -0.211064   0.276291   1.02232   
H  6.14968   -2.27416  -1.36696   -0.0433326  0.0189413 -0.161446  
H  7.43886   -0.934168  1.56445    1.58065   -1.18401    0.212098  
H  7.25932    0.728534  1.10471   -0.597704  -0.393401  -0.318229  
H  6.06416   -0.208928  2.07462   -0.600643   0.479843  -0.21058   
H  4.84127    1.37696  -0.472711  -0.502485  -0.515334  -0.297705  
H  2.42378    1.69799  -0.681701  -0.130597   0.374344  -0.153214  
H -0.0401357 -1.08551  -0.602586  -0.36418    0.116214   0.327954  
H  0.0577233  1.85488   0.414514   0.0855459 -0.731723  -0.0414472 
H -2.08863   -0.609016 -1.45645   -0.0171952  0.0500425 -0.137395  
H -4.56618   -0.470394 -1.36163   -0.206355  -0.494412  -0.399432  
H -4.3233     2.61474   1.53409    0.139312  -0.544555  -0.175877  
H -1.96051    2.41847   1.57551    0.576729   0.0455165  0.151015  
H  1.78377   -2.42414   0.0595479 -0.0395249 -0.0720828  0.355623  
H  4.12525   -2.77518   0.29633    0.273742  -0.020736   0.281712  
36
Energy=-233.809041981 Properties=species:S:1:pos:R:3:forces:R:3
C  1.48213  -5.41633   1.41381  -0.367631    0.447248  -0.258616  
N  2.30593  -4.33881   1.92514   0.172651   -0.902268   0.18885   
C  3.55862  -4.71844   2.50348   0.282612   -0.112951   0.533093  
C  2.08843  -3.05612   1.52124   0.0283834   1.17553   -0.915746  
C  1.78778  -2.78171   0.16605   0.248291    0.349651   0.553754  
C  1.54825  -1.50375  -0.275095 -0.0598993  -0.0240318  0.404913  
C  1.57819  -0.417309  0.607427 -0.219269    0.612958  -0.0779715 
C  1.25482   0.9502    0.203328 -0.0433344  -0.602242   0.00453652
C  0.740439  1.34727  -0.982689  0.227444   -0.244145   0.348853  
C  0.408868  2.69415  -1.38144   0.292262   -0.440609   0.453639  
C  0.654896  3.80588  -0.564438 -0.216123   -0.0438181  0.176076  
C  0.266438  5.05912  -0.971516  0.155153    0.297707   0.449241  
C -0.36164   5.2342   -2.19615   0.0513501  -0.463106  -0.469216  
N -0.793641  6.52769  -2.59773  -0.305387   -0.21122   -0.157695  
O -0.680559  7.42358  -1.7915    0.0978029   0.489734   0.213363  
O -1.29258   6.65428  -3.70167   0.109274   -0.0160976  0.00771259
C -0.56744   4.13507  -3.04124   0.00801912  0.503942  -0.0387633 
C -0.175612  2.88905  -2.63173  -0.234359   -0.0971845 -0.422064  
C  1.93447  -0.670446  1.94575  -0.0412654  -0.039283  -0.811576  
C  2.20956  -1.94023   2.37583  -0.171671   -0.694674   0.186871  
H  0.803205 -5.71714   2.20825   0.0462248  -0.456837   0.31261   
H  2.02409  -6.30065   1.02203  -0.104536    0.674462   0.202882  
H  0.81903  -4.98478   0.656864  0.209127   -0.353982  -0.15219   
H  4.16188  -3.83305   2.69541  -0.0683682   0.0469014  0.119634  
H  3.42693  -5.27393   3.45085   0.00802167  0.152063  -0.303702  
H  4.13758  -5.34567   1.81174  -0.104941   -0.0800653  0.0261919 
H  1.87867  -3.57367  -0.544714 -0.231284   -0.332249  -0.281797  
H  1.33931  -1.34001  -1.31098  -0.00784778  0.0422796 -0.338639  
H  1.40726   1.66398   0.992627  0.0916841   0.244432   0.0884726 
H  0.539706  0.58543  -1.71932  -0.0196106  -0.0023743 -0.162269  
H  1.08425   3.66947   0.422101  0.030006    0.0726741 -0.270556  
H  0.440756  5.92621  -0.339175 -0.0719563  -0.159834  -0.146874  
H -1.02013   4.29292  -4.01021  -0.0323942   0.0260376  0.0853415 
H -0.355592  2.05045  -3.29632   0.0900426   0.0290174  0.18902   
H  2.0055    0.148471  2.63044  -0.0111594   0.255196   0.244402  
H  2.43115  -2.0878    3.42187   0.162689   -0.142868   0.0182173 
36
Energy=-233.194491081 Properties=species:S:1:pos:R:3:forces:R:3
C  6.92388  -0.0129937   0.684422   0.663235     0.703334    0.0241143
N  5.97252   1.04701     0.406646  -0.0344573   -0.383832    0.358974 
C  6.44677   2.31279    -0.0633938  0.244997     0.532763    0.285362 
C  4.67024   0.694221    0.218688  -1.49745     -0.496756   -0.756892 
C  4.35084  -0.458919   -0.536621  -0.288322     0.785361    0.173614 
C  3.05091  -0.853891   -0.735053  -0.28927      0.232967    0.376409 
C  1.98481  -0.134404   -0.182021  -0.650333     0.0693296   1.15241  
C  0.601233 -0.633968   -0.156329   0.227191     0.824675   -0.97985  
C -0.494425  0.0732859   0.201744   1.39385     -0.282261   -1.00707  
C -1.86653  -0.323303   -0.0342452 -0.197597    -0.363121    0.433583 
C -2.42148  -0.74957    -1.24845    0.68973      0.343106    0.19891  
C -3.75504  -1.07148    -1.32078   -0.4586      -0.012513   -0.315725 
C -4.55797  -0.986895   -0.192506   0.851348     0.11879     0.33522  
N -5.94485  -1.28232    -0.295282  -0.789886    -0.28783     0.533295 
O -6.62968  -0.542153   -0.965044   0.0565165    0.0191457  -0.298834 
O -6.37309  -2.22952     0.339594   0.219298     0.20124    -0.113439 
C -4.00089  -0.608912    1.03688   -0.804685    -0.422986   -0.307369 
C -2.67084  -0.292164    1.1037    -0.250417     0.232457    0.229349 
C  2.28712   1.04727     0.521088   0.223953    -0.556876   -0.551658 
C  3.58152   1.45993     0.686187   0.64356     -0.0212419   0.192476 
H  7.89433   0.406634    0.43008    0.301379    -0.308969   -0.303018 
H  6.78397  -0.985475    0.170668  -0.0862391    0.751242    0.335049 
H  6.97286  -0.137147    1.7712    -0.246141    -0.448913    0.01009  
H  6.94629   2.19001    -1.0226     0.0539717    0.0895333  -0.405698 
H  5.63394   3.05449    -0.175618   0.324927    -0.583508    0.113913 
H  7.1963    2.72219     0.627784  -0.177184     0.0291947   0.0330459
H  5.13577  -0.952027   -1.06708    0.256266    -0.380724   -0.0235268
H  2.85428  -1.72376    -1.32512   -0.132419    -0.34519    -0.207462 
H  0.494543 -1.58905    -0.638135  -0.231975    -0.328767    0.0236177
H -0.339476  1.05621     0.617884  -0.262789     0.00471872  0.222486 
H -1.81709  -0.754306   -2.14895    0.000597624 -0.11223     0.205601 
H -4.19811  -1.39046    -2.26101    0.103498     0.106747    0.167535 
H -4.62964  -0.587879    1.91607    0.00332431   0.0280378  -0.0400706
H -2.26294   0.00970598  2.06276    0.0646869   -0.0357647  -0.217746 
H  1.48767   1.63744     0.917392  -0.0845564    0.173506    0.207308 
H  3.76319   2.34697     1.27376    0.159987     0.125336   -0.0840053
36
Energy=-233.131486673 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72909    0.0284561  0.981172   0.875631   -0.32669    -0.349558 
N  6.04767   -0.49839   -0.187055   0.212197    0.489736    0.415713 
C  6.76578   -1.33389   -1.10052    0.173531   -0.0369224  -0.445086 
C  4.68574   -0.517902  -0.164846  -1.84771    -0.526307    0.138265 
C  4.0021    -0.903135   1.01264    0.112788   -0.0501852  -0.928842 
C  2.63072   -0.920958   1.0773    -0.160274    0.185184   -0.555347 
C  1.85066   -0.542325  -0.0218911  0.651457    0.911197    0.101449 
C  0.397293  -0.399705   0.120976  -0.597225    0.239965   -0.665559 
C -0.360507   0.719843   0.156208   1.29844    -1.14172    -0.484863 
C -1.8041     0.764985   0.137985   0.0151498  -0.156594    0.2934   
C -2.6249    -0.252264  -0.367454   0.505947    0.142787   -0.0808698
C -3.9903    -0.100944  -0.36414   -0.501269   -0.182734   -0.288406 
C -4.56566    1.05307    0.147798   0.897877    0.410762    0.0231681
N -5.97404    1.24282    0.100426  -0.834484   -0.408      -0.251986 
O -6.54696    1.30534    1.16498   -0.0966607   0.290756    0.245045 
O -6.53038    1.26646   -0.982891   0.412537   -0.00149175  0.26122  
C -3.75503    2.05424    0.700191  -0.814713   -0.273905    0.0100191
C -2.39525    1.89677    0.696923   0.030185    0.357326    0.0206353
C  2.51868   -0.214334  -1.217     -0.60424    -0.215985    0.932867 
C  3.88513   -0.233167  -1.29096    0.842568    0.143396    0.320847 
H  7.66259   -0.526951   1.03282    0.154447   -0.182527    0.578937 
H  6.20722   -0.0138586  1.95846    0.179339    0.0291423  -0.8836   
H  7.048      1.04799    0.740829  -0.313045    0.28226     0.322277 
H  7.82353   -1.07913   -1.06989    0.0484458  -0.045374    0.0252235
H  6.65053   -2.41095   -0.876772   0.0117071   0.208338   -0.0120189
H  6.43269   -1.15688   -2.13244   -0.0611029  -0.0913207   0.242585 
H  4.57071   -1.31037    1.81979    0.165504    0.0808142   0.441114 
H  2.15518   -1.23312    1.9828    -0.24776    -0.0722373   0.326214 
H -0.0688511 -1.36621    0.0555373 -0.521047   -0.272751    0.309026 
H  0.151626   1.66906    0.150923  -0.00395531  0.152575    0.178908 
H -2.18153   -1.12733   -0.829936  -0.0640338   0.116057    0.192116 
H -4.6352    -0.87852   -0.766097   0.138944    0.167957    0.030781 
H -4.21958    2.92911    1.13327    0.0187033  -0.0133072  -0.0615548
H -1.786      2.68952    1.11845    0.0221125  -0.200496   -0.0951767
H  1.94407    0.0377387 -2.08347   -0.227288    0.135067   -0.25815  
H  4.35025    0.0724851 -2.2158     0.127301   -0.144771   -0.0487937
36
Energy=-233.260754558 Properties=species:S:1:pos:R:3:forces:R:3
C -1.82154  -1.76014    -4.47582   0.783384   0.00320759  0.246485  
N -2.23234  -0.90815    -3.37736  -0.822654  -0.563686   -0.948131  
C -3.63587  -0.855283   -3.10318  -0.637555   0.388815   -0.0808528 
C -1.33173  -0.508764   -2.43655   1.02748   -0.0792662   1.25297   
C -0.369028 -1.42192    -1.94503  -0.45209    0.682719    0.173055  
C  0.563592 -1.05182    -1.00779  -0.0661313  0.500002    0.138897  
C  0.607593  0.255832   -0.509593 -0.236349   0.454769    0.221185  
C  1.61495   0.764321    0.421452  0.513014  -0.929524    0.394307  
C  2.32357   0.00841061  1.29056   0.102878  -0.432736   -1.82277   
C  3.48149   0.395192    2.086    -0.460271   0.683121    0.43588   
C  4.8245    0.00984904  1.97734  -0.78509   -0.47513    -0.276921  
C  5.73813   0.424961    2.91552   0.501146   0.0020613   0.0245057 
C  5.34075   1.23522     3.96929  -0.801955   0.246654   -0.107335  
N  6.27632   1.63544     4.96206   0.0388905 -0.189895    0.416945  
O  7.4454    1.62474     4.64812   0.423002   0.0715329  -0.042853  
O  5.86477   1.9171      6.07334  -0.0773615  0.088242   -0.302786  
C  4.00985   1.66576     4.05853   0.625939   0.128954    0.397965  
C  3.10443   1.25144     3.11919   0.0437851  0.419303    0.415555  
C -0.382037  1.15675    -0.946747  0.504042  -0.727998    0.0907389 
C -1.33407   0.775649   -1.85306  -0.318252  -0.263575   -0.77037   
H -1.59199  -1.12167    -5.32565  -0.294012   0.0735185  -0.481689  
H -2.53969  -2.54945    -4.7766    0.386493   0.536837    0.441399  
H -0.850247 -2.18508    -4.2021   -0.254459  -0.389282   -0.217626  
H -3.82191  -1.09468    -2.05784  -0.0945337  0.122703    0.240419  
H -4.06662   0.139109   -3.32466   0.0432756 -0.28566     0.06046   
H -4.1761   -1.60655    -3.69552   0.207303   0.291102    0.0384387 
H -0.459152 -2.45061    -2.21769   0.200243  -0.373317   -0.25989   
H  1.26342  -1.77839    -0.653019  0.271877  -0.241071    0.119182  
H  1.82251   1.81467     0.324541  0.0247752  0.260983    0.151464  
H  2.12862  -1.05232     1.30291  -0.100562  -0.258581   -0.0072616 
H  5.13006  -0.677013    1.19564  -0.0719158  0.182903    0.0260976 
H  6.77969   0.120623    2.8476   -0.217936   0.0568739   0.0384269 
H  3.7239    2.33077     4.86148   0.045765  -0.0808255   0.0333549 
H  2.07685   1.58665     3.21424   0.146093  -0.129608   -0.154304  
H -0.395638  2.14984    -0.549174  0.0102896  0.332074    0.109456  
H -2.04147   1.51707    -2.19212  -0.20855   -0.10622     0.00559433
36
Energy=-233.42013831 Properties=species:S:1:pos:R:3:forces:R:3
C  4.42198  -4.1036    2.03629   -0.159165   0.528022   0.0464633  
N  3.79108  -4.05632   0.732081   0.612642  -0.689803   0.343455   
C  3.60763  -5.3086    0.0640391  0.131881  -0.288741  -0.587061   
C  3.05328  -2.97001   0.369741  -1.32032    1.02559   -0.129685   
C  2.19479  -2.35159   1.30932    0.126929  -0.159317  -0.725573   
C  1.44707  -1.24663   0.985039   0.336896   0.0737999 -0.374994   
C  1.51651  -0.676662 -0.291832  -0.0500974  0.299894   0.0905608  
C  0.797192  0.545022 -0.649872  -0.103696   0.685047   0.377654   
C  0.273545  1.46739   0.189122   0.490805  -1.16808    0.603261   
C -0.414437  2.73638   0.0042953 -0.133745  -0.137528  -1.33918    
C -1.79276   2.90102   0.196866   0.32027   -0.416557  -0.00487141 
C -2.41332   4.05399  -0.218834  -0.482976   0.152291   0.21118    
C -1.6799    5.06568  -0.821691   0.779771  -0.12206    0.110831   
N -2.32922   6.24299  -1.28358    0.0688101  0.0718478 -0.43994    
O -3.50708   6.35818  -1.02904   -0.384116   0.207136   0.109141   
O -1.6865    7.04033  -1.94298   -0.0127543 -0.0951129  0.208417   
C -0.293125  4.93026  -0.973753  -0.471449   0.542273   0.0551491  
C  0.320377  3.78046  -0.554961   0.328682   0.118027  -0.171404   
C  2.32151  -1.31813  -1.25236   -0.633552   0.243572   0.64927    
C  3.03736  -2.44145  -0.938146   0.564838  -0.386862   0.433018   
H  5.4977   -4.10358   1.87698    0.334882  -0.431941   0.0375066  
H  4.13421  -4.9541    2.68674   -0.0415737  0.45964   -0.441833   
H  4.23329  -3.14264   2.52604   -0.160458  -0.325564   0.207563   
H  4.42705  -5.97823   0.318607   0.010663  -0.0532306  0.0944683  
H  2.65101  -5.79773   0.326848   0.194828   0.12339   -0.0134728  
H  3.64097  -5.17623  -1.02614   -0.149154   0.0272352  0.224079   
H  2.03351  -2.83756   2.24659    0.126498  -0.0266334  0.488463   
H  0.800039 -0.820011  1.72183   -0.26767    0.129075   0.221592   
H  0.766639  0.70201  -1.71295   -0.218694   0.223709  -0.296084   
H  0.389605  1.30091   1.24843    0.0199126 -0.450481   0.395166   
H -2.38401   2.089     0.605817   0.152113   0.115491   0.00422997 
H -3.48433   4.18592  -0.086078   0.21665   -0.0240759 -0.0821126  
H  0.27139   5.74406  -1.4071    -0.0723407 -0.04086   -0.0413422  
H  1.39287   3.69153  -0.693438  -0.176203  -0.16858    0.0619662  
H  2.35869  -0.926565 -2.24723    0.0433256  0.148508  -0.326752   
H  3.67634  -2.86791  -1.69638   -0.0224303 -0.18912    0.000870945
36
Energy=-233.086480641 Properties=species:S:1:pos:R:3:forces:R:3
C  5.2009   -3.73067   1.22356  -0.176797    0.510109   -0.183009 
N  3.95341  -3.95815   0.521234  0.522943   -0.505615    0.239172 
C  3.54341  -5.31876   0.351643 -0.0794079  -0.457866   -0.581075 
C  3.04155  -2.95253   0.407284 -1.30507     1.23026     0.457071 
C  2.79264  -2.09454   1.50462  -0.253895   -0.545777   -0.655516 
C  1.89189  -1.06154   1.42262  -0.0760189   0.0147146  -0.655271 
C  1.19091  -0.806571  0.237835  1.14719    -0.0865678   0.0563045
C  0.344133  0.384283  0.125005 -0.296004    0.875718   -0.829584 
C  0.674892  1.65181  -0.210929  0.0926335  -2.58678    -0.360456 
C -0.258348  2.72177  -0.502572 -0.401631    0.454004    0.45025  
C -1.20461   2.77845  -1.53473   0.733158   -0.488979    0.187816 
C -1.9936    3.89294  -1.68524  -0.514509    0.306819   -0.225134 
C -1.8667    4.96377  -0.812283  0.777319   -0.368323    0.588132 
N -2.64893   6.138    -0.987059 -0.219153    0.646268   -0.452828 
O -3.846     5.98319  -1.07914  -0.287208   -0.0363433  -0.0299885
O -2.08441   7.21278  -1.08614   0.0212164  -0.438604    0.301955 
C -0.957575  4.89561   0.252357 -0.527173    0.575551   -0.377054 
C -0.176086  3.78138   0.399254  0.132991    0.2931      0.135458 
C  1.38608  -1.68936  -0.841383 -0.350497    0.760608    0.904264 
C  2.25657  -2.74107  -0.745655  0.852705   -0.444098    0.242305 
H  6.00462  -3.82987   0.497785  0.362205   -0.43807    -0.0434845
H  5.39507  -4.38494   2.09732  -0.316291    0.302608   -0.426844 
H  5.2323   -2.67186   1.50074  -0.0114799  -0.263086    0.313277 
H  3.8139   -5.89853   1.2322   -0.092419   -0.117432    0.238592 
H  2.45545  -5.41759   0.178506  0.5475      0.230908    0.0976234
H  4.07203  -5.77556  -0.496312 -0.0875315  -0.0639112  -0.0651943
H  3.22208  -2.3423    2.45058   0.38212     0.0878132   0.3221   
H  1.72377  -0.446599  2.28117  -0.0947964   0.283345    0.271807 
H -0.688284  0.107099  0.238996 -0.571845    0.300661    0.0426857
H  1.71788   1.86616  -0.382841  0.174616    0.18363     0.14955  
H -1.26381   1.97509  -2.26089  -0.0229688   0.0411011   0.214383 
H -2.7214    3.95223  -2.49077   0.162616   -0.00668808  0.147033 
H -0.89934   5.72014   0.949129  0.0312371   0.00261019 -0.0674498
H  0.529628  3.75471   1.22301  -0.0858324  -0.150953   -0.162903 
H  0.830761 -1.54096  -1.74364  -0.162775    0.10278    -0.313911 
H  2.40615  -3.36045  -1.61691  -0.00714785 -0.203512    0.0699256
36
Energy=-233.390539478 Properties=species:S:1:pos:R:3:forces:R:3
C  5.26001  -2.37441   3.17032   -0.340093   -1.2352     0.225242  
N  4.84616  -2.66039   1.80784    1.13422     0.451209   0.697868  
C  5.38273  -3.81702   1.15804    0.257063   -0.295232  -0.435229  
C  3.73928  -2.03644   1.3167    -1.61043     0.44989   -0.454579  
C  2.57098  -1.93912   2.10907    0.335073   -0.0939326 -0.778588  
C  1.44143  -1.30512   1.65371    0.11229     0.0450952 -0.477448  
C  1.40649  -0.713948  0.385096   0.559088    0.919208  -0.112798  
C  0.279198  0.139935 -0.0137625  0.0674244  -0.460658  -0.623298  
C  0.302517  1.33546  -0.645479   0.336289   -0.927648   0.333764  
C -0.833158  2.06532  -1.15611    0.12782    -0.343214   0.423663  
C -2.1447    1.5752   -1.09603    0.10781    -0.181173  -0.181693  
C -3.17595   2.29841  -1.64441   -0.462246   -0.282135   0.109028  
C -2.92844   3.52124  -2.25127    0.658396    0.328614   0.104359  
N -3.99047   4.25221  -2.85026    0.14489     0.0174991 -0.340108  
O -5.11513   3.85148  -2.65033   -0.51307    -0.0117314  0.0707411 
O -3.71451   5.20143  -3.56195    0.0418208  -0.0237899  0.185187  
C -1.62732   4.04206  -2.27244   -0.505761    0.145736  -0.139045  
C -0.604087  3.31844  -1.72181    0.252488    0.327093  -0.204107  
C  2.54204  -0.855904 -0.434963  -0.680002    0.14661    0.60246   
C  3.65393  -1.52067   0.0064004  0.605656   -0.241493   0.49602   
H  4.39041  -2.56288   3.79548   -0.0466303   0.414072   0.592151  
H  5.69603  -1.38466   3.41428   -0.279558   -0.513838  -0.670983  
H  5.94499  -3.18878   3.42818    0.312172    0.515776   0.187821  
H  5.97826  -3.50835   0.300878   0.348201   -0.126553  -0.208842  
H  6.01532  -4.42241   1.83387   -0.359297    0.401284  -0.314494  
H  4.58186  -4.45882   0.765817   0.0153733   0.0442674  0.173409  
H  2.53266  -2.48465   3.02645   -0.00985512  0.0760279  0.48833   
H  0.575674 -1.26778   2.28028   -0.356345    0.0720096  0.210964  
H -0.648804 -0.388743  0.108804  -0.483783    0.178448   0.310785  
H  1.26462   1.79539  -0.807124   0.125662    0.127585   0.0216518 
H -2.33742   0.590826 -0.683614   0.00124148  0.26667    0.00884882
H -4.19504   1.92072  -1.61478    0.201064    0.0950267 -0.0509731 
H -1.45631   5.01504  -2.71154   -0.0421127  -0.0711691 -0.0350989 
H  0.397182  3.73475  -1.76004   -0.0947429  -0.169677   0.0948005 
H  2.52497  -0.449526 -1.42443   -0.0193525   0.17598   -0.303489  
H  4.51554  -1.56071  -0.642536   0.0592348  -0.220653  -0.0063204 
36
Energy=-233.486125969 Properties=species:S:1:pos:R:3:forces:R:3
C  0.79453    0.0464837 -5.65461   0.112115   0.241745   0.323522 
N -0.204889   0.44074   -4.68134   0.0861415  0.200462  -0.584638 
C -1.57588    0.382529  -5.0876   -0.458584   0.478921  -0.247748 
C  0.113693   0.456123  -3.35696   0.268196  -0.603037   1.59517  
C  0.910912  -0.576181  -2.80829  -0.563435   0.534603   0.0686807
C  1.26444   -0.586639  -1.48161  -0.193655   0.407099   0.229032 
C  0.859235   0.437981  -0.617873 -0.077289   0.347261   0.255911 
C  1.25748    0.556383   0.784769  0.317915  -0.796067   0.0418729
C  1.65914   -0.468683   1.57014  -0.385904   0.131664  -0.720831 
C  2.06165   -0.451079   2.95722  -0.128368   0.635071  -0.0632185
C  1.5427     0.489777   3.85692   0.219678   0.0980911 -0.397444 
C  2.02088    0.549085   5.14341  -0.0234796  0.249274   0.611874 
C  3.01153   -0.326797   5.56328   0.114515  -0.39119   -1.11476  
N  3.54942   -0.239886   6.87653   0.275887   0.549264   0.941052 
O  2.93939   -0.816771   7.74859  -0.0334969 -0.184944   0.12747  
O  4.54025    0.442765   7.06599  -0.310257  -0.355263  -0.342595 
C  3.50142   -1.30317    4.68504  -0.0102581  0.30071    0.811674 
C  3.01914   -1.35957    3.40518   0.0277826 -0.319506  -0.264944 
C  0.0167651  1.43855   -1.13867   0.5277    -0.6633     0.0469581
C -0.365425   1.42723   -2.45275   0.115403   0.036085  -0.786765 
H  0.812489   0.81796   -6.42081  -0.222296  -0.0560197 -0.475008 
H  0.657003  -0.949652  -6.12156  -0.0360113  0.402776   0.343665 
H  1.77615    0.133421  -5.17735  -0.157396  -0.399386  -0.0187392
H -1.84022   -0.637766  -5.35924  -0.19768   -0.333066   0.0215556
H -2.26692    0.733119  -4.29831   0.534729  -0.187565  -0.325226 
H -1.73609    0.995184  -5.98544   0.0179464  0.0573253  0.127035 
H  1.12889   -1.42694   -3.41604   0.370342  -0.19161   -0.32382  
H  1.85602   -1.39427   -1.10573   0.232843  -0.256557   0.137569 
H  1.2811     1.56446    1.15751  -0.189908   0.183345   0.214514 
H  1.68463   -1.45333    1.13065   0.036199  -0.1686    -0.146856 
H  0.816969   1.2211     3.51826   0.0383013 -0.246835   0.0678089
H  1.63433    1.28408    5.84516   0.0759689 -0.118207  -0.149829 
H  4.2431    -2.00568    5.03881   0.0189888  0.0638929 -0.0640589
H  3.42108   -2.11526    2.73834  -0.144294   0.157182  -0.0133029
H -0.340868   2.20954   -0.48894  -0.092784   0.272446   0.203617 
H -0.973101   2.24273   -2.81437  -0.165552  -0.0760655 -0.129203 
36
Energy=-232.766714331 Properties=species:S:1:pos:R:3:forces:R:3
C  6.49924   1.35068    1.45132    0.113609  -1.28489    -0.0707866
N  5.96753   1.10417    0.123236   0.684046   0.967966    0.490093 
C  6.89801   0.966347  -0.955369   0.14366    0.389281   -0.593475 
C  4.68053   0.683724  -0.0269558 -1.61026   -0.904243   -0.112854 
C  4.16446  -0.331231   0.813154   0.176883   0.383208   -0.849559 
C  2.8684   -0.770405   0.701198  -0.261758   0.392566   -0.427767 
C  1.99736  -0.217267  -0.245062   0.462222   0.912912    0.647563 
C  0.577592 -0.584653  -0.240341  -1.55997    0.32735    -0.417934 
C -0.480311  0.0585783  0.303705   1.3907     0.789638    0.293033 
C -1.92806  -0.104919   0.233753   0.28058   -1.39616    -0.529963 
C -2.7872   -0.156756   1.33972    0.80808    0.0810514  -0.132185 
C -4.08976  -0.563583   1.18143   -0.638347   0.00286631  0.148484 
C -4.56585  -0.915481  -0.0733023  1.13448    0.119088   -0.44451  
N -5.89696  -1.38669   -0.239545  -0.97957   -0.564576    0.350509 
O -6.75817  -0.543022  -0.348881  -0.0947544  0.128131   -0.127691 
O -6.10862  -2.58573   -0.205471   0.353586   0.460708   -0.142092 
C -3.72776  -0.81956   -1.19268   -0.952223  -0.0495903   0.238015 
C -2.43161  -0.410709  -1.02947    0.0213991 -0.0804058  -0.314479 
C  2.51632   0.750928  -1.12563   -0.533115  -0.86036     0.653255 
C  3.81908   1.16081   -1.03715    0.816636   0.245217    0.4504   
H  5.79252   0.936364   2.16647   -0.163357   0.450554    0.219738 
H  6.76292   2.38931    1.73584   -0.228507  -0.455152   -0.612776 
H  7.36375   0.682864   1.52585    0.454624   0.414356    0.388658 
H  7.91442   1.00013   -0.567524   0.0180286 -0.108374    0.021524 
H  6.76188   0.0254949 -1.52077   -0.0559849  0.300268    0.280907 
H  6.80378   1.8079    -1.65539    0.0351039 -0.102415   -0.147118 
H  4.84054  -0.850305   1.45668    0.16531   -0.0566094   0.477716 
H  2.52418  -1.55014    1.34699   -0.208262  -0.267052    0.234663 
H  0.422943 -1.43574   -0.878656  -0.458767  -0.530687   -0.0528006
H -0.280606  0.948359   0.879662   0.55924    0.212745    0.401134 
H -2.40552   0.0519741  2.33318   -0.0331158  0.0401691  -0.175422 
H -4.76055  -0.619961   2.03521    0.174233  -0.0109406  -0.14197  
H -4.12457  -1.05693   -2.1699     0.0454244 -0.0510837   0.0364508
H -1.79671  -0.355359  -1.90763    0.0191963  0.0143969   0.250883 
H  1.8825    1.15852   -1.88497   -0.258421   0.165718   -0.212001 
H  4.15524   1.93984   -1.70438    0.179368  -0.0756555  -0.0776402
36
Energy=-233.252622757 Properties=species:S:1:pos:R:3:forces:R:3
C  5.3455    1.6703     3.41935   -0.0900555   0.0818773 -0.391497  
N  5.35337   0.500359   2.56318    0.660492    0.832884   0.435805  
C  6.33991  -0.502453   2.82589    0.635344   -0.202464  -0.0276374 
C  4.24029   0.195165   1.83956   -1.58884    -0.687528  -0.448079  
C  2.95718   0.344051   2.41725    0.65007    -0.398418  -0.401171  
C  1.8124    0.0603996  1.71427    0.234077    0.0989787 -0.606198  
C  1.87017  -0.376156   0.385303   0.248856    0.762853   0.242397  
C  0.64434  -0.56616   -0.392164  -0.897187    0.284992  -0.763284  
C -0.298223  0.338465  -0.74162    1.49188    -0.0821686  1.258     
C -1.51081   0.237967  -1.53024   -0.236916   -1.1394    -0.311324  
C -2.65251  -0.41351   -1.04436    0.505699   -0.0984108  0.054393  
C -3.71518  -0.656197  -1.88046   -0.590484   -0.0516508  0.107653  
C -3.67002  -0.249919  -3.20626    0.586877    0.191303   0.183543  
N -4.75037  -0.56381   -4.07588   -0.529306    0.4789    -0.126277  
O -4.4878   -0.769624  -5.23955    0.100424   -0.120551  -0.269024  
O -5.87928  -0.538656  -3.61918    0.246231   -0.234776   0.0959558 
C -2.55264   0.445805  -3.68796   -0.763815   -0.224105  -0.221511  
C -1.49791   0.687484  -2.84955    0.291709    0.265449  -0.0426816 
C  3.14227  -0.584819  -0.180672  -1.00707    -0.0610768  0.462805  
C  4.28297  -0.337281   0.533859   0.527674    0.496671   0.512089  
H  6.31556   2.14787    3.30327    0.32847    -0.0163762  0.337102  
H  5.13568   1.49237    4.49339    0.00765229 -0.0267503 -0.483452  
H  4.64722   2.39582    2.98932   -0.202283   -0.229027   0.333814  
H  5.86725  -1.39516    3.23127   -0.0392045  -0.346482  -0.00495326
H  6.9072   -0.779048   1.91754   -0.211257    0.105447   0.303629  
H  7.05222  -0.154574   3.58663   -0.175163    0.0658026 -0.328628  
H  2.89217   0.557405   3.46172   -0.0301736   0.388145   0.340929  
H  0.86375   0.172889   2.19483   -0.386189    0.0287345  0.105872  
H  0.598017 -1.57008   -0.773882  -0.369272   -0.339501  -0.335553  
H -0.172124  1.35072   -0.391245   0.301939    0.331625   0.240289  
H -2.66917  -0.793364  -0.0286624  0.0444055   0.148022  -0.137098  
H -4.60005  -1.17269   -1.5167     0.171489    0.0761158 -0.107839  
H -2.54918   0.792908  -4.7118     0.0135394  -0.0966427  0.021759  
H -0.637934  1.21686   -3.24644   -0.0412481  -0.103142   0.204087  
H  3.21339  -0.958214  -1.18067    0.00461133 -0.0807639 -0.360077  
H  5.23333  -0.467554   0.0389636  0.107027   -0.098563   0.126165  
36
Energy=-233.987651956 Properties=species:S:1:pos:R:3:forces:R:3
C  1.76271   -5.65758    0.680639   0.413953   0.752198    0.773755 
N  1.9956    -4.55312    1.62234   -0.358586  -0.0646654  -0.605707 
C  2.68368   -4.85693    2.84441   -0.541242   0.503118    0.621889 
C  1.75766   -3.25614    1.26334    0.479301   0.414675    0.63885  
C  1.00975   -2.91148    0.140052  -0.0103936 -0.111694   -0.144704 
C  0.858713  -1.61763   -0.281344  -0.0250968  0.116672    0.139657 
C  1.41848   -0.549523   0.423331   0.288262  -0.521192    0.455364 
C  1.31892    0.820064   0.0829867 -0.254364   1.24835    -0.430809 
C  0.535414   1.36822   -0.884049   0.448998   0.352978    0.61735  
C  0.457818   2.78385   -1.19618    0.227163  -0.357455    0.334672 
C  1.30336    3.74082   -0.602326   0.14793    0.058605   -0.57767  
C  1.23983    5.06558   -0.973868  -1.19876   -0.315729   -0.538081 
C  0.230057   5.45821   -1.86872   -0.323723   0.143775   -0.1767   
N  0.0526383  6.84483   -2.24265    1.16787   -0.600772    0.448694 
O  0.951301   7.61074   -1.94705    0.0333356  0.133597    0.143562 
O -0.935284   7.15845   -2.85116   -0.748191   0.144659   -0.350037 
C -0.648824   4.53272   -2.44933    0.400732   0.519451    0.140254 
C -0.494042   3.21306   -2.12663   -0.59364   -0.583265   -0.143617 
C  2.16159   -0.874002   1.56927   -0.0843158 -0.851012    0.10592  
C  2.29978   -2.17767    2.00567    0.265504   0.00950671 -0.380283 
H  2.36867   -6.46523    1.05997    0.0293406 -0.450321   -0.175117 
H  2.08107   -5.4003    -0.323761   0.164585   0.116402   -0.114215 
H  0.722499  -5.95112    0.638148  -0.33055   -0.0790778   0.137768 
H  3.76099   -4.80406    2.77264    0.449684  -0.0533274  -0.213148 
H  2.37509   -4.16103    3.64041    0.0227072 -0.0669082  -0.272007 
H  2.38784   -5.82129    3.21532   -0.0443123 -0.628642   -0.0730672
H  0.550147  -3.69187   -0.418448  -0.243538  -0.361054   -0.392809 
H  0.311766  -1.43701   -1.18239   -0.236925   0.0953743  -0.261537 
H  1.91372    1.49577    0.712037  -0.197066  -0.340523   -0.311387 
H -0.127406   0.72839   -1.42948   -0.147656  -0.151301   -0.300749 
H  2.089      3.41693    0.0533883  0.0342774  0.0243924   0.210577 
H  1.86379    5.82273   -0.576257   0.518811   0.387242    0.315947 
H -1.38729    4.90878   -3.15043    0.0906451 -0.225891    0.153916 
H -1.15839    2.46095   -2.55927    0.224294   0.281481    0.0484654
H  2.65401   -0.0859041  2.10298    0.0760279  0.180059    0.256253 
H  2.93789   -2.4011     2.85129   -0.145064   0.280293   -0.0812497
36
Energy=-232.86571605 Properties=species:S:1:pos:R:3:forces:R:3
C  3.63749    1.69602  -4.93452  -0.942449   0.450269   0.694534 
N  2.24802    1.75492  -4.45715   0.324662  -0.0766904 -0.725735 
C  1.23406    1.8458   -5.46857  -0.842762   0.185978   0.534615 
C  1.92032    1.511    -3.15302  -0.792717  -0.305544   0.0888599
C  2.86173    1.51876  -2.12656  -0.0383429  0.208878  -0.220908 
C  2.55614    1.17129  -0.838024 -0.487728  -0.291422   0.399845 
C  1.25614    0.824215 -0.463474  0.388843  -1.83858   -1.46546  
C  0.851253   0.104723  0.742095 -0.151415   0.525043   2.51086  
C  1.18562   -1.02272   1.42517   1.38356    0.952065  -1.08357  
C  0.88218   -1.47005   2.78586  -1.1968     0.825781   0.138994 
C  1.76792   -1.7983    3.83042  -0.13401    0.553257  -0.641139 
C  1.29862   -2.04718   5.10119  -1.42763   -0.179936  -0.543005 
C -0.0916709 -2.08542   5.30168   0.0449662  0.249427   0.0794806
N -0.643477  -2.38899   6.605    -0.38987   -0.444105  -0.906898 
O -1.81422   -2.72178   6.61935  -0.049538   0.138386   0.155295 
O  0.06723   -2.36096   7.57389   0.573011   0.177996   0.429741 
C -0.998752  -1.79718   4.27202   0.228576  -0.181068   0.82815  
C -0.491809  -1.46319   3.04685  -0.503014  -0.100073  -0.369647 
C  0.287873   0.827502 -1.47991   0.429262   0.520069  -0.318776 
C  0.591104   1.19525  -2.77679   0.386307  -0.182089   0.0689338
H  4.16809    2.3015   -4.21672   0.728132   0.150644  -0.106193 
H  3.7484     2.12077  -5.92631  -0.281737   0.121994  -0.0110271
H  4.03763    0.691247 -4.95307   0.0119658 -0.374844   0.110181 
H  1.16335    0.973483 -6.10308   0.157456  -0.378609  -0.244265 
H  0.247392   1.98993  -5.00077   0.394692  -0.0381934 -0.259723 
H  1.36609    2.72678  -6.06984   0.422755   0.407752  -0.482538 
H  3.86226    1.79364  -2.36223   0.564409   0.0494051  0.0694593
H  3.34472    1.15254  -0.115912  0.228473  -0.0241177  0.352573 
H  0.220764   0.848381  1.24759  -0.373759  -0.606776   0.53237  
H  1.88523   -1.70115   0.981915  0.544611  -0.192728  -0.611314 
H  2.82648   -1.73153   3.66579   0.245059  -0.128032  -0.131287 
H  1.91934   -2.27801   5.92709   0.5631    -0.0681497  0.446378 
H -2.05756   -1.82327   4.50982   0.190647   0.020522  -0.186894 
H -1.16617   -1.23051   2.21902   0.199285  -0.0113944  0.369166 
H -0.708043   0.511077 -1.24233  -0.307308  -0.0544737  0.0204634
H -0.161198   1.11849  -3.5516   -0.0906956 -0.0606407  0.478477 
36
Energy=-233.609048357 Properties=species:S:1:pos:R:3:forces:R:3
C  1.47147    5.54921  -1.43348    0.760551  -0.236786   0.910322 
N  2.10794    4.83873  -0.314871  -0.413431  -0.234844  -0.666356 
C  2.59915    5.62849   0.777928   0.720092  -0.454266   0.129394 
C  2.03472    3.47805  -0.210738   0.0728081 -0.19155    0.883159 
C  1.65937    2.66116  -1.27456    0.0366073 -0.0310816 -0.0391356
C  1.48266    1.30973  -1.14479   -0.0309872 -0.031104   0.206639 
C  1.7118     0.655908  0.0679676 -0.821524   0.788251   0.0651332
C  1.37568   -0.70786   0.325491   0.690105  -1.47219   -0.0479425
C  0.51667   -1.56187  -0.2928     0.905483   0.423268   0.415163 
C  0.404945  -2.98268  -0.0166956  0.192173   0.265322   0.287045 
C  1.08404   -3.60624   1.04791   -0.59732    0.0297473  0.0569721
C  0.90176   -4.94551   1.31288   -0.694425  -0.219726  -1.27115  
C  0.118363  -5.69952   0.42276    0.071488   0.124378  -0.139708 
N -0.0434708 -7.12618   0.603439  -0.472022   0.372192   0.776223 
O -0.525081  -7.49796   1.65768    0.260596   0.140057   0.0368226
O  0.254634  -7.85701  -0.30301    0.193695  -0.208697  -0.625347 
C -0.541721  -5.11239  -0.666118   0.322946  -0.709108   0.598058 
C -0.41139   -3.7627   -0.842026  -0.135757   0.560891  -0.647652 
C  2.10846    1.45887   1.14898    0.328454   0.472945  -0.428042 
C  2.30452    2.82001   1.01492   -0.394206  -0.022887  -0.119081 
H  2.17871    6.32408  -1.68399    0.0204407  0.459743  -0.458458 
H  0.523626   5.99462  -1.1514    -0.209287   0.0948257  0.227879 
H  1.29895    4.90343  -2.2839     0.12384    0.0713075  0.0241983
H  1.85816    5.85225   1.53253   -0.443607   0.140546   0.174563 
H  3.43088    5.11036   1.28078   -0.237215  -0.0137841 -0.188014 
H  3.04207    6.53905   0.417644  -0.0830832  0.585465  -0.337134 
H  1.49056    3.11381  -2.2226    -0.132035  -0.0363755 -0.542444 
H  1.14401    0.757297 -1.99555   -0.030149  -0.281481  -0.280763 
H  2.07531   -1.12187   1.06387   -0.562266  -0.0214317  0.034232 
H -0.0932669 -1.18705  -1.08885   -0.316127   0.121016  -0.218027 
H  1.65094   -3.00782   1.7354     0.214053   0.0227912  0.0312111
H  1.36972   -5.46039   2.11075    0.353464  -0.153897   0.622711 
H -1.14859   -5.75581  -1.29542    0.113364   0.284367  -0.0084643
H -0.911396  -3.26765  -1.67816    0.0641768 -0.216643   0.299168 
H  2.2376     1.00114   2.1093     0.110819  -0.0911809  0.283217 
H  2.54073    3.42144   1.88363    0.0182848 -0.330076  -0.0443965
36
Energy=-232.063466396 Properties=species:S:1:pos:R:3:forces:R:3
C  5.3      -4.26664   0.278921 -0.134678   0.844871   0.876131 
N  4.84051  -3.0956    1.03949  -0.404585  -0.467575  -0.276098 
C  5.71475  -2.51483   2.02027   1.32136   -0.299066  -0.841739 
C  3.67281  -2.46187   0.719316  0.0210296  0.813788   0.405346 
C  2.70565  -3.03634  -0.10197   0.0714471  0.0859577  0.0886366
C  1.58518  -2.36362  -0.509915 -1.08756    0.972112  -0.299643 
C  1.32181  -1.05873  -0.087211  1.61776    4.20044    1.56191  
C  0.513325  0.214042 -0.361832 -2.68849   -3.17231   -2.22123  
C  0.274581  1.50752  -0.016231  1.09822   -1.53227   -0.54218  
C -0.848968  2.32082  -0.4515   -0.250055  -0.429282  -0.406338 
C -1.45614   2.19197  -1.71568  -0.335834  -0.330414   0.523605 
C -2.60067   2.89373  -2.02331   0.259645   0.932826   1.04948  
C -3.07729   3.83129  -1.09144  -0.0573772  0.227318   0.321832 
N -4.22943   4.66042  -1.37281   0.371214  -1.02033   -0.84145  
O -4.66968   4.61189  -2.50658  -0.0246764  0.086539  -0.100652 
O -4.70926   5.31263  -0.484554 -0.154784   0.466092   0.596983 
C -2.47269   4.00646   0.161496 -0.477823  -0.0616915 -0.562953 
C -1.3935    3.2243    0.466765  0.797669   0.198175   0.537707 
C  2.27571  -0.467348  0.756019  1.93522   -1.56459    0.978998 
C  3.39779  -1.15132   1.18287   0.145384   0.0276236 -0.195399 
H  6.16329  -4.61444   0.824029  0.225009  -0.445997  -0.0831461
H  5.58634  -4.00527  -0.734025  0.0589651  0.204884  -0.229871 
H  4.54729  -5.04162   0.225529 -0.118861  -0.181313   0.182001 
H  5.55435  -2.80908   3.048    -0.438106  -0.22662    0.230827 
H  6.75038  -2.78577   1.76106  -0.147462  -0.0988542  0.143993 
H  5.70001  -1.44325   1.93915   0.0211523  0.411831   0.164897 
H  2.85594  -4.03573  -0.434816 -0.0734945 -0.438901  -0.318215 
H  0.91376  -2.85481  -1.18191  -0.362351  -0.201646  -0.273953 
H -0.206731 -0.286449 -1.02297  -0.995678   1.13648   -0.350842 
H  1.02279   2.03556   0.538347  0.031616   0.290026   0.649732 
H -1.09715   1.44751  -2.40052   0.221011  -0.0359071 -0.163838 
H -3.10977   2.82013  -2.94857  -0.252359  -0.182149  -0.64941  
H -2.91291   4.73277   0.83749   0.216527  -0.190272  -0.0408057
H -0.895446  3.3299    1.43371  -0.236666  -0.0403371 -0.25833  
H  2.13656   0.552544  1.05413   0.268481  -0.0726384  0.301901 
H  4.14937  -0.643656  1.77413  -0.440881   0.0931935  0.0421124
36
Energy=-232.28079621 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63409  -2.22701   0.793714   -0.645254   0.263743   -0.963894  
N  5.83033  -1.56677  -0.245009    0.143458  -0.0500473   0.74636   
C  6.35602  -1.54686  -1.58011    -0.0229894  0.944991   -0.129655  
C  4.54507  -1.17038  -0.00285312 -0.56043    0.156026   -0.731026  
C  4.01585  -1.07734   1.28214     0.210029  -0.168227   -0.274981  
C  2.7004   -0.783611  1.52241    -1.51199    0.409156   -0.274563  
C  1.80945  -0.515463  0.480746    0.345266   1.08785    -2.60498   
C  0.414337 -0.102968  0.155447   -1.93981    0.109757    3.26926   
C -0.185651  1.07619  -0.159388    1.14243    0.0108103  -0.814572  
C -1.57921   1.52916  -0.122605   -0.303434  -1.56909     0.277125  
C -2.26974   2.41346  -0.973834    0.647911  -0.740681   -0.00865575
C -3.62681   2.60662  -0.839321   -0.0774962 -0.564551    1.61377   
C -4.28216   1.99499   0.2428      0.440243  -0.00149492 -0.157908  
N -5.69291   2.225     0.469773   -0.341882  -0.810741   -0.124775  
O -6.45487   1.33748   0.133129    0.294255   0.162498   -0.0248841 
O -6.03023   3.23663   1.02425     0.0732654  0.578152    0.0929719 
C -3.61324   1.13706   1.12744    -0.99395    0.454949   -0.432155  
C -2.28562   0.896703  0.905496    0.134073  -0.166116    0.580219  
C  2.3272   -0.586365 -0.822169    1.82124   -0.275913    0.00774757
C  3.65849  -0.865002 -1.06529     0.217489  -0.619647    0.0694828 
H  7.19498  -2.97895   0.261393    0.383017  -0.363591    0.163927  
H  6.00558  -2.69862   1.54134    -0.112923  -0.129955   -0.0756682 
H  7.30177  -1.54279   1.29974     0.242829   0.303699    0.0436143 
H  5.98897  -2.34043  -2.21577    -0.144549  -0.479069   -0.111447  
H  6.11241  -0.593401 -2.07478    -0.11834   -0.137729    0.168466  
H  7.4305   -1.56042  -1.56013     0.522344  -0.282399    0.160599  
H  4.66248  -1.25684   2.10786     0.165581  -0.0585707   0.531118  
H  2.35703  -0.780289  2.5352     -0.186896   0.150429    0.417569  
H -0.218445 -0.926818  0.511713   -0.494846   0.272316   -0.204113  
H  0.405875  1.84776  -0.607692    0.859541   0.38082     0.0350724 
H -1.75908   2.84489  -1.8136      0.190193   0.193085   -0.120588  
H -4.19918   3.2424   -1.46292    -0.165075   0.428423   -0.569179  
H -4.19248   0.682615  1.92509     0.275544   0.00535581 -0.0796896 
H -1.7294    0.232896  1.57196    -0.338576   0.239317   -0.234765  
H  1.66044  -0.443531 -1.64888     0.0328927  0.11711    -0.331499  
H  4.0103   -0.982888 -2.0824     -0.183169   0.149331    0.0916977 
36
Energy=-232.306060132 Properties=species:S:1:pos:R:3:forces:R:3
C  5.05659  -3.47456   2.84666    -0.208324   -0.0332021 -1.2816    
N  4.60044  -3.19263   1.47796    -0.32409     0.373934   0.334718  
C  5.00938  -4.06274   0.41196     1.26895    -0.166186   0.315994  
C  3.64169  -2.24965   1.23458    -0.513338    0.0325888 -0.801614  
C  3.26606  -1.29738   2.17904     0.0967646  -0.409358  -0.0740598 
C  2.23418  -0.42045   1.97742    -1.15731     0.794813  -0.761844  
C  1.5149   -0.40117   0.780322    0.765339   -0.677896  -2.55859   
C  0.446613  0.311334  0.0271839  -1.53318     2.7432     2.11464   
C  0.440302  1.30322  -0.90321     0.767075   -1.94841    0.312427  
C -0.640642  2.17129  -1.36755    -1.19069    -0.263984   0.454884  
C -1.39799   2.05074  -2.54878     0.217518   -0.343429   0.695691  
C -2.50179   2.84615  -2.76325     0.447143    1.21141    0.968132  
C -2.78128   3.86167  -1.83311     0.098644    0.0382306  0.422689  
N -3.88117   4.7832   -2.02071     0.122998   -0.64097   -1.07317   
O -4.15196   5.0697   -3.17232     0.0350864  -0.0120513  0.00590772
O -4.4845    5.18256  -1.06095    -0.0181729   0.218533   0.643549  
C -2.02356   4.02809  -0.665097   -0.756604    0.10456   -0.600864  
C -0.991972  3.15889  -0.441688    0.648264    0.0735943  0.41751   
C  1.88947  -1.34147  -0.192412    1.47895    -0.967559   0.547557  
C  2.94214  -2.21492   0.00271552 -0.235457   -0.259788   0.447777  
H  5.72182  -4.31657   2.73772     0.296773   -0.179358   0.343858  
H  4.23214  -3.74021   3.4994     -0.283611   -0.0848693  0.0476977 
H  5.57648  -2.63467   3.28747     0.249757    0.211142  -0.0406525 
H  4.38462  -4.04693  -0.470061    0.00697496 -0.102591   0.251222  
H  6.0337   -3.81625   0.0907988  -0.0203825   0.229973  -0.106012  
H  5.09049  -5.06709   0.785845   -0.265388   -0.724948   0.110424  
H  3.79786  -1.26373   3.10003     0.118239    0.0751373  0.540668  
H  1.9725    0.247646  2.7704     -0.0846689   0.40338    0.243836  
H -0.483849  0.108895  0.574292   -0.303335    0.387077  -0.410254  
H  1.30853   1.43632  -1.51532     0.814144    0.128671   0.018459  
H -1.189     1.24844  -3.23051     0.157176   -0.12155   -0.184392  
H -3.11822   2.78472  -3.62169    -0.339747   -0.21381   -0.602854  
H -2.31557   4.81977   0.0177392   0.18243    -0.19877   -0.0423977 
H -0.37877   3.25487   0.45774    -0.285989   -0.0590055 -0.2574    
H  1.3232   -1.39511  -1.10064     0.0600494  -0.0935879 -0.330724  
H  3.15973  -2.97488  -0.737069   -0.311991    0.475076  -0.111212  
36
Energy=-233.387084679 Properties=species:S:1:pos:R:3:forces:R:3
C  3.51795    4.8878    2.00368    0.631448    -1.01369   -0.367478 
N  3.98813    3.4973    2.0888    -0.403823    -0.132099   0.505038 
C  5.04138    3.19      3.01443    0.817082     0.846318  -0.195826 
C  3.31115    2.47338   1.48802    0.167026    -0.70448    0.399206 
C  2.3515     2.68302   0.50057   -0.0249014    0.181265   0.0336483
C  1.59722    1.6695   -0.0269347  0.0968614   -0.269895   0.0502426
C  1.77701    0.342319  0.369335   0.370993     0.716918   0.678112 
C  1.01929   -0.760205 -0.0935864 -1.23179     -1.5558    -1.25227  
C  0.0171576 -0.757164 -1.01296    1.44408      0.466003  -0.0891025
C -0.693148  -1.86998  -1.63883   -0.0244121   -1.03353    0.572662 
C -0.374821  -2.50906  -2.85277    0.271313     0.166315   0.72812  
C -1.02549   -3.66121  -3.23517   -1.20656      0.260457   0.912395 
C -2.09618   -4.11422  -2.44589   -0.223326     0.0769145  0.292582 
N -2.87685   -5.27271  -2.82333    1.11661      0.170031  -0.627356 
O -2.5825    -5.80812  -3.87609   -0.0892181    0.0178227 -0.0613611
O -3.73336   -5.66536  -2.07711   -0.538781    -0.0899806  0.428645 
C -2.45857   -3.478    -1.25007    0.0167608   -0.590491  -0.615755 
C -1.72833   -2.39121  -0.856071  -0.243818     0.506293   0.432727 
C  2.75235    0.106871  1.35115    0.262626     0.687148  -0.0344808
C  3.52658    1.12625   1.87128   -0.497022     0.0874581 -0.0266357
H  3.8001     5.1828    1.00531   -0.111968     0.73362   -0.386339 
H  4.00323    5.53297   2.72799    0.18866     -0.196378   0.065907 
H  2.44839    4.97738   2.13793   -0.284523    -0.176771   0.0106721
H  5.06652    2.16947   3.37001   -0.11667      0.198481   0.0998131
H  6.02231    3.40168   2.56046   -0.000312082 -0.163717  -0.188557 
H  4.9906     3.86731   3.84735   -0.203915     0.188924   0.677221 
H  2.19222    3.67679   0.155297  -0.202333     0.51928   -0.202809 
H  0.844551   1.91679  -0.745257  -0.205374     0.0458413 -0.307878 
H  1.35954   -1.72816   0.298017  -0.320726     0.27206   -0.122217 
H -0.247343   0.169855 -1.47867   -0.079185     0.616152  -0.0662952
H  0.466864  -2.16742  -3.42457    0.111231     0.205673  -0.158214 
H -0.813205  -4.19365  -4.12519    0.305668    -0.271535  -0.592138 
H -3.28127   -3.90107  -0.682192   0.173124     0.208951  -0.0273986
H -1.97864   -1.86876   0.0705259  0.114938    -0.262752  -0.260198 
H  2.87853   -0.890705  1.72174    0.147443    -0.280855   0.0801493
H  4.21969    0.922616  2.6777    -0.2272      -0.429952  -0.384824 
36
Energy=-233.104709233 Properties=species:S:1:pos:R:3:forces:R:3
C  3.28157   -0.898549   5.44201    0.400362   0.771199   -0.807598  
N  3.45915    0.0904315  4.36905   -0.400358  -0.436964    0.337139  
C  4.5022     1.06268    4.53031   -0.462819   0.759724   -0.349467  
C  2.80331   -0.035269   3.17669    0.345786   0.484156   -0.748169  
C  1.72014   -0.892965   3.00053    0.372035   0.0201357   0.233335  
C  1.12912   -1.10005    1.78306   -0.335558   0.328211   -1.28793   
C  1.55646   -0.422912   0.638665   0.851756   1.72149     0.447849  
C  1.1541    -0.225557  -0.753042  -1.97589   -1.80661    -0.999501  
C  0.0915725  0.448178  -1.2694     1.30583   -0.456343    0.363637  
C -0.409818   0.319237  -2.6262     0.513191  -0.0227252  -0.229573  
C  0.311033  -0.330365  -3.64688   -0.543122  -0.341696    0.21678   
C -0.24474   -0.518388  -4.89301   -1.06021    0.892935    0.283985  
C -1.49776    0.0601578 -5.15715   -0.0843368  0.197691    0.026254  
N -2.10022   -0.0305162 -6.46974    0.390895  -0.970712    0.36969   
O -1.96064   -1.08101   -7.06855    0.232572   0.0708231   0.00129899
O -2.73647    0.904535  -6.87654   -0.329842   0.642465   -0.054932  
C -2.22343    0.742847  -4.17053    0.210484  -0.391003   -0.791677  
C -1.67922    0.828025  -2.91906   -0.0608329  0.597416    0.723361  
C  2.63593    0.460271   0.798079   0.387426  -0.0769037   1.30606   
C  3.2216     0.683657   2.02942    0.298181  -0.509004    0.167469  
H  4.13895   -0.757157   6.08098    0.0928814 -0.225088    0.41442   
H  3.27525   -1.91179    5.05515    0.0929844 -0.153858   -0.170802  
H  2.36557   -0.745305   5.99652   -0.260797   0.193736    0.181967  
H  5.47962    0.720342   4.22047    0.394732  -0.320296   -0.072389  
H  4.2735     1.96838    3.94677   -0.0294163 -0.284741    0.0912335 
H  4.54116    1.41257    5.54576    0.0843095 -0.108449    0.641255  
H  1.34933   -1.41751    3.84877   -0.234677  -0.385952    0.346627  
H  0.334501  -1.81282    1.71836   -0.410478  -0.180076   -0.0989828 
H  1.69599   -0.919162  -1.40981   -0.181824   0.26346     0.00316047
H -0.375178   1.20358   -0.671305  -0.476394  -0.0485018   0.394961  
H  1.25145   -0.793665  -3.41651    0.245687   0.108463   -0.0617393 
H  0.242602  -1.01682   -5.68972    0.44297   -0.400386   -0.415256  
H -3.19545    1.14147   -4.44363    0.202703   0.00942375  0.209441  
H -2.21443    1.35078   -2.12253    0.0888966 -0.225607   -0.278642  
H  3.02856    0.954009  -0.0682215  0.111235   0.291786   -0.154244  
H  4.09724    1.31576    2.10612   -0.218366  -0.00819983 -0.23902   
36
Energy=-233.210827156 Properties=species:S:1:pos:R:3:forces:R:3
C  3.31811    3.91868    3.68702    0.359599   -0.629029    -0.871223 
N  3.89603    3.30815    2.48101   -0.475336    0.685061    -0.361602 
C  5.28419    3.55332    2.20463    0.434353   -0.375761     1.37174  
C  3.19376    2.4201     1.71561    0.564526   -0.298817    -0.472564 
C  1.81533    2.25523    1.82824   -0.0399319  -0.0847009    0.04439  
C  1.12522    1.29384    1.13983    0.100544   -0.0780937   -0.216968 
C  1.76504    0.43771    0.240701   0.666137    0.463858     0.456318 
C  1.14817   -0.584744  -0.518006  -1.39629    -1.49544     -1.0628   
C -0.184014  -0.835252  -0.627765  -0.082108    1.10652     -0.305506 
C -0.935687  -1.79119   -1.4429     1.04485    -0.7278      -0.276765 
C -1.91876   -1.54178   -2.42002    0.768014    0.232558     0.361359 
C -2.40652   -2.56199   -3.20636    0.595376   -1.23822      0.880318 
C -1.98966   -3.87467   -2.92771    0.410242    0.195641    -0.0253337
N -2.49698   -5.00108   -3.68196   -0.769572    0.0542202    0.625569 
O -3.14595   -5.81016   -3.04492    0.281255   -0.0250645    0.0365746
O -2.30904   -5.06253   -4.86751    0.252194    0.229571    -0.518157 
C -1.03816   -4.15733   -1.93734   -0.724016   -0.275848    -0.748786 
C -0.507729  -3.10721   -1.24057    0.27934    -0.198999     0.519664 
C  3.1523     0.599185   0.0988512  0.0818811   0.626344     0.461956 
C  3.84709    1.58064    0.779375  -0.342658   -0.34606      0.300305 
H  3.62879    3.26634    4.48783   -0.0409953  -0.000952108  0.766959 
H  2.23515    3.94256    3.63228    0.100961    0.0422121    0.0377833
H  3.66764    4.92728    3.86183    0.270742    0.129567    -0.180625 
H  5.53317    4.53566    1.8284    -0.320801    0.376043    -0.195152 
H  5.84723    3.40984    3.14032    0.00643178  0.213075     0.0497514
H  5.67751    2.79874    1.54812    0.175467    0.163485    -0.271193 
H  1.28319    2.89715    2.48924   -0.464826    0.150101     0.273755 
H  0.0752744  1.19605    1.3179    -0.372476   -0.00927136  -0.0219869
H  1.84043   -1.19531   -1.11303   -0.325654    0.124176     0.21549  
H -0.870716  -0.177436  -0.135903  -0.139678    0.568151     0.424213 
H -2.19965   -0.52949   -2.64018   -0.156686    0.237373     0.0900888
H -3.12939   -2.42871   -3.96819   -0.419165    0.33102     -0.502799 
H -0.748256  -5.19391   -1.79677    0.0355026   0.251099     0.136327 
H  0.237497  -3.28621   -0.461597  -0.206157    0.0131298   -0.359607 
H  3.68617   -0.0771089 -0.53835    0.196389   -0.0913687   -0.244566 
H  4.92579    1.63274    0.702794  -0.347452   -0.317777    -0.416922 
36
Energy=-232.034811846 Properties=species:S:1:pos:R:3:forces:R:3
C  3.07888    5.2396   -2.18672     0.118737   -1.26324     0.445299 
N  3.49281    4.14709  -1.29394     0.228735    0.276382   -0.511032 
C  4.63836    4.35621  -0.453077    0.201237    1.39557    -0.261671 
C  2.73462    3.02471  -1.11215     0.145831   -0.293706    0.640934 
C  1.69611    2.67113  -1.9703      0.085731   -0.00748778  0.236012 
C  0.86789    1.6072   -1.73253    -0.761582   -1.20825     0.640915 
C  1.04391    0.777874 -0.622574    2.31898    -1.23677     2.77539  
C  0.530224  -0.405302  0.165702   -3.29461    -0.494986   -2.67518  
C  0.972054  -1.60815   0.621175    1.37019     0.271791   -0.152172 
C  0.291036  -2.85535   0.981937   -1.28017     1.33789     0.0534892
C  0.803205  -4.14498   1.22265     0.242522    0.865474    0.344931 
C -0.0282387 -5.17391   1.60614    -1.19447     0.83999    -0.59083  
C -1.41291   -4.93612   1.63263     0.0594734  -0.150666    0.179744 
N -2.33257   -6.00017   1.97499    -0.256785    1.06127    -0.271998 
O -3.43173   -5.65455   2.36741    -0.0265417  -0.0675117   0.116811 
O -2.00168   -7.14215   1.79891     0.497877   -0.697064    0.0210203
C -1.95453   -3.67109   1.36353    -0.0284413  -0.673067    0.354433 
C -1.08932   -2.65166   1.07754    -0.775881    0.023681   -0.247813 
C  2.09676    1.10635   0.245925    1.49707     1.68446    -0.715357 
C  2.94434    2.16892  -0.00233534 -0.120789    0.552049    0.156405 
H  2.09143    4.94083  -2.50145    -0.248971    0.559905   -0.267554 
H  3.73094    5.31875  -3.0498      0.205598   -0.0720077  -0.197087 
H  3.04637    6.20552  -1.70095     0.00734631  0.0699472   0.392495 
H  5.38497    3.57451  -0.445642   -0.0841284  -0.417237   -0.215118 
H  5.14174    5.28535  -0.763576   -0.0609114  -0.301284   -0.187277 
H  4.31268    4.56169   0.550314   -0.0991655  -0.0872062   0.851392 
H  1.53538    3.26478  -2.83858    -0.293833    0.0385873  -0.523861 
H  0.0608813  1.42953  -2.41137    -0.295802   -0.207447   -0.333036 
H -0.553765  -0.249039  0.0843534  -0.250287   -0.698161    0.208449 
H  2.01939   -1.73243   0.805184    0.898913    0.144697   -0.506433 
H  1.86551   -4.29848   1.22965     0.279084   -0.0335358  -0.159958 
H  0.304476  -6.15599   1.81948     0.406936   -0.570677    0.150036 
H -3.03235   -3.55924   1.42745     0.230043    0.100749   -0.0491679
H -1.47235   -1.65084   0.863467   -0.00676928 -0.573246    0.232034 
H  2.22672    0.527508  1.13838     0.344994    0.0521948   0.15279  
H  3.70131    2.439     0.723086   -0.0601521  -0.221078   -0.0870302
36
Energy=-233.394656729 Properties=species:S:1:pos:R:3:forces:R:3
C  1.60912     2.13738   -5.40817  -0.271022    -0.61454    0.995382 
N  2.43395     1.32475   -4.51212  -0.543894     1.089     -1.98974  
C  3.73848     0.996121  -4.99497   1.05417      0.581863   1.11666  
C  2.0844      1.20514   -3.21069   0.528716     0.0538298  0.880837 
C  0.803836    0.763411  -2.84719  -0.498196    -0.193137   0.30469  
C  0.515372    0.483512  -1.52761   0.0208709    0.174242   0.700054 
C  1.49998     0.586806  -0.531824 -0.00206869  -0.0432153  0.0568768
C  1.35357     0.173985   0.850861  0.27618      0.608205  -0.616929 
C  0.351567   -0.527459   1.38435  -1.04917     -0.518383  -0.933853 
C  0.182739   -1.04585    2.69242   1.64692      0.887392   1.77996  
C  1.05664    -0.75673    3.78943   0.53074      1.03813   -1.30205  
C  0.830367   -1.20525    5.054     0.551027    -0.053296   0.0969318
C -0.29895    -1.94147    5.32523  -0.256957    -0.52429    0.0210306
N -0.533205   -2.54444    6.60553   0.667933     0.107964  -0.550709 
O  0.412463   -2.57434    7.3765   -0.496578     0.0442314  0.0879457
O -1.61857    -3.05385    6.77358  -0.173       -0.0991379  0.536987 
C -1.18075    -2.20495    4.2906   -0.223363     0.117481   0.456573 
C -0.921027   -1.79423    3.02028  -1.30376     -0.0801758 -0.994658 
C  2.74288     1.11326   -0.920412 -0.162373     0.0305377  0.99101  
C  3.03656     1.48078   -2.18669  -0.729795    -0.472152  -0.899632 
H  2.10861     3.04831   -5.69076   0.37859      0.398954  -0.0798175
H  0.700174    2.39173   -4.86916  -0.0774647    0.141584  -0.0148968
H  1.31959     1.60943   -6.29444  -0.000714375 -0.457575  -0.585608 
H  4.26839     1.7292    -5.62793  -0.732024    -0.0588654  0.0500168
H  4.37245     0.879838  -4.11819   0.301803    -0.0581198  0.109392 
H  3.74242     0.0343398 -5.44782  -0.170837    -0.785655  -0.883848 
H -0.00611453  0.552119  -3.55682   0.665777     0.35341    0.0213265
H -0.490575    0.239721  -1.18569   0.260428    -0.165117  -0.443761 
H  2.17496     0.515714   1.44971   0.272902    -0.139829   0.391567 
H -0.492542   -0.814566   0.737619  0.455162     0.13342    0.055228 
H  1.90246    -0.0587142  3.63245  -0.510973    -0.681825  -0.0192321
H  1.53877    -1.03346    5.83279   0.266993     0.234463   0.380727 
H -2.09836    -2.6517     4.56539  -0.722525    -0.647609  -0.0436109
H -1.65014    -1.93991    2.21832   0.0858806   -0.279704   0.374851 
H  3.50774     1.30366   -0.188214  0.0216      -0.095565   0.419152 
H  3.99975     1.93715   -2.344    -0.0609795   -0.0265191 -0.468855 
36
Energy=-232.517448375 Properties=species:S:1:pos:R:3:forces:R:3
C  5.43161  -0.0491519  -3.92774  -0.491198   -1.44268   -0.713126 
N  4.65145  -1.09738    -3.26593  -0.0105296   0.79215   -1.23876  
C  5.02158  -2.47301    -3.40937   2.01701     0.338004  -0.0388699
C  3.78163  -0.722891   -2.29982  -0.55818    -0.144595   1.04836  
C  2.79384   0.239644   -2.55458  -0.481669    0.253335   0.17663  
C  1.81031   0.488281   -1.61987  -0.616953    0.283389   1.31739  
C  1.74586  -0.242182   -0.422376  0.672121   -1.01356    1.30966  
C  0.867621 -0.264443    0.770408 -0.79894     1.03408   -1.71605  
C  0.085124  0.781602    1.04268   0.364086    2.57922    0.18956  
C -0.883057  1.04904     2.07875  -1.07806     0.55264   -0.0989631
C -1.55024   2.28294     2.36701   1.70704     0.134429  -1.71522  
C -2.66693   2.35725     3.14095   0.112799    0.256516   0.499176 
C -3.22052   1.20718     3.65263   0.634393    0.0413643  0.385584 
N -4.31029   1.25496     4.58469   0.0494611  -0.496141   0.34062  
O -4.06752   1.63312     5.71943  -0.273057    0.031748  -0.798358 
O -5.3606    0.807646    4.18155  -0.31912     0.127333   0.28545  
C -2.61722  -0.00422381  3.35941  -0.823782    0.0552169  0.338935 
C -1.47347  -0.0636137   2.6258    0.161129   -1.42841   -0.177048 
C  2.79957  -1.13487    -0.165984 -0.178752   -0.0170292  0.23738  
C  3.82745  -1.34298    -1.01741   0.00212675  0.279739  -1.30237  
H  4.85588   0.839889   -4.1208   -0.308114    0.131191   0.0812783
H  5.74684  -0.472723   -4.8778    0.108809    0.134758  -0.302202 
H  6.31659   0.219519   -3.38674   0.552191    0.101434   0.621523 
H  4.98347  -2.93056    -4.41339  -0.552555    0.621132   0.158823 
H  6.0766   -2.48077    -3.14283   0.746607   -0.536341  -0.0155923
H  4.56673  -3.10786    -2.68813  -0.853627   -0.293738   0.2926   
H  2.69245   0.792701   -3.49697   0.443467   -0.439052   0.399816 
H  1.0876    1.29698    -1.72928   0.0903055  -0.333063  -0.367208 
H  0.761851 -1.19164     1.29881   0.286113   -0.146244   0.0795771
H  0.264417  1.72665     0.506074  0.131259   -0.523498  -0.239423 
H -1.20759   3.20872     1.86421  -0.02128    -0.649239   0.42828  
H -3.09681   3.29959     3.39603  -0.204911    0.46995   -0.0626962
H -3.14732  -0.869916    3.65384  -0.14345    -0.910552   0.396126 
H -1.03729  -1.02323     2.33455  -0.380774    0.195033   0.425039 
H  2.85709  -1.65558     0.773665 -0.216917   -0.0200054  0.263719 
H  4.61032  -1.99925    -0.675083  0.232951   -0.0185139 -0.489643 
36
Energy=-230.683529071 Properties=species:S:1:pos:R:3:forces:R:3
C  3.9973     -4.84035    -1.8393    -0.145131  -0.620801   1.47942   
N  3.76098    -4.09625    -0.600049  -0.424584  -1.518     -0.834307  
C  4.64714    -4.2711      0.510149   1.6826     0.148918  -1.02817   
C  2.89831    -3.05492    -0.640502  -0.31154    1.17515    0.369036  
C  1.5881     -3.22376    -1.11162   -0.246086   0.285331  -0.0727345 
C  0.670131   -2.20135    -0.989777  -1.11771    1.85968    0.443803  
C  1.00717    -0.995311   -0.354473   1.958      3.03808    2.56892   
C  0.604739    0.345122    0.560389  -3.36776   -2.87647   -3.12961   
C  0.713685    1.63084     0.220257   2.35337    1.12509   -0.608761  
C  0.00109136  2.83367     0.579251  -0.222568   0.6327    -0.376699  
C  0.211168    4.14942     0.0544745  1.57932   -1.49887   -0.733005  
C -0.698223    5.15291     0.18686    0.283276   0.431744   0.268081  
C -1.89576     4.90996     0.817587  -0.0446567 -0.0539068  1.0039    
N -2.82543     5.95026     1.1568    -0.217727  -0.399776  -1.49265   
O -4.00525     5.63954     1.12411    0.200482   0.332722   0.524289  
O -2.37574     7.06429     1.30667   -0.139308   0.138202   0.306206  
C -2.14117     3.63637     1.30255   -0.456907   0.243831  -0.127211  
C -1.20594     2.65329     1.20884   -0.942937  -1.18854    0.481515  
C  2.34931    -0.831975    0.0262155  0.481532  -0.0641319 -0.532221  
C  3.29825    -1.77621    -0.154575   0.0657196 -1.5159    -0.274534  
H  3.16847    -4.78615    -2.52431   -0.27959    0.211273   0.00865963
H  4.13512    -5.87644    -1.54112    0.0245813 -0.368061  -0.175608  
H  4.88909    -4.53097    -2.34629    0.65983    0.451637  -0.266038  
H  4.89062    -5.29955     0.829302  -0.773076   0.183941  -0.364196  
H  5.59201    -3.86022     0.160023   0.949467   0.0374174  0.19712   
H  4.39508    -3.6662      1.34722   -0.740162   0.21093    0.614084  
H  1.19314    -4.15796    -1.53057    0.591984   0.403381   0.155461  
H -0.324275   -2.24939    -1.43377    0.146384  -0.393777   0.267223  
H -0.22271    -0.00851501  1.14379   -0.283756   0.179309   0.691004  
H  1.60621     1.95345    -0.338787  -0.322375  -0.58719   -0.47713   
H  1.10496     4.34143    -0.571264  -0.461076  -0.186101   0.595793  
H -0.479589    6.14059    -0.151603   0.0971464  0.400723  -0.30119   
H -3.12093     3.45485     1.65503   -0.709079  -0.276879   0.632554  
H -1.42635     1.6305      1.52706   -0.185378   0.530007   0.149019  
H  2.691       0.103379    0.433338   0.113306   0.0879006  0.0453075 
H  4.30532    -1.50382     0.114464   0.204401  -0.559568  -0.00734353
36
Energy=-232.547483225 Properties=species:S:1:pos:R:3:forces:R:3
C  6.44763    0.470632  -2.43505  -0.824331  -0.48177    0.432831 
N  5.40152   -0.553678  -2.42168   0.468928   0.305663  -0.611204 
C  5.67794   -1.87535   -2.90306   1.44134    0.404847  -1.01616  
C  4.29322   -0.362487  -1.66979  -0.82666   -0.231225   0.773996 
C  3.52027    0.799427  -1.80981  -0.416546   0.263561   0.0827266
C  2.30575    0.906391  -1.16458  -1.15047   -0.0706767  1.21579  
C  1.79561   -0.153442  -0.397608  0.0664807 -1.75686    1.0814   
C  0.588976  -0.461002   0.429765 -0.155225   2.10981   -1.59517  
C -0.0943995  0.542186   0.98407   0.611657   1.90703    1.56478  
C -1.31873    0.586867   1.7457   -0.730576   0.827093   0.151693 
C -1.83316    1.65451    2.54957   2.06066    0.462735  -0.857729 
C -3.12811    1.71154    2.96352   0.0632325  0.0581306  0.595878 
C -4.01188    0.7313     2.57749  -0.0114047 -0.921226   0.458676 
N -5.33751    0.622635   3.11838   0.0453917  0.936346  -1.29494  
O -6.15354    0.0423857  2.42054  -0.0186522 -0.137992   0.636961 
O -5.56357    1.23017    4.1409   -0.231913  -0.246565   0.291677 
C -3.55038   -0.294019   1.7693   -0.517792   0.053229  -0.05025  
C -2.2431    -0.368571   1.40141  -0.139818  -1.19817   -0.973548 
C  2.63537   -1.26391   -0.21158  -0.085154  -0.0946833  0.0634824
C  3.8673    -1.36949   -0.755615  0.490655   0.647637  -1.08052  
H  7.42861    0.0289857 -2.39317   0.330831  -0.27946    0.0301989
H  6.30551    1.08706   -1.55118   0.0703357  0.0766348  0.123832 
H  6.39222    1.1159    -3.28863  -0.0887372  0.297332  -0.728983 
H  4.96006   -2.41412   -3.5459   -0.307769   0.733395   0.655272 
H  6.5471    -1.71213   -3.53717   0.241501  -0.270131  -0.427776 
H  6.0373    -2.50709   -2.12726   0.0238165 -0.923587   0.840677 
H  3.77691    1.6423    -2.46399   0.302238  -0.629237   0.32517  
H  1.7228     1.82749   -1.1598    0.16942   -0.19345   -0.41415  
H  0.185462  -1.45374    0.388074  0.259921  -0.245193   0.08378  
H  0.382591   1.5331     1.0455    0.102846  -0.38272   -0.408694 
H -1.18244    2.52427    2.76718  -0.281214  -0.728058  -0.0411885
H -3.46101    2.48213    3.62173  -0.142023   0.455168   0.18631  
H -4.2859    -0.947694   1.38351  -0.450218  -0.854626  -0.197853 
H -1.89394   -1.13705    0.706085 -0.445369   0.0648786  0.348016 
H  2.34079   -2.06764    0.440062 -0.274344  -0.0668225  0.154423 
H  4.44177   -2.23845   -0.480549  0.348964   0.108969  -0.399402 
36
Energy=-232.727492774 Properties=species:S:1:pos:R:3:forces:R:3
C -2.66099    0.539285 -4.37113   0.618791  -0.0137165   0.904904 
N -1.59353    1.32051  -3.74356  -1.42773   -0.150749   -0.7326   
C -1.40759    2.66564  -4.19632   1.01149    0.315306   -0.21305  
C -1.08929    0.923245 -2.5527    0.293454   0.262236    1.06018  
C -0.591521  -0.37651  -2.37956   0.124536  -0.453877    0.138228 
C  0.0724057 -0.716031 -1.21906   0.0578431  0.119255    0.681809 
C  0.306253   0.234343 -0.212169  0.63137   -0.438839   -1.00769  
C  1.24284   -0.010622  0.879574 -0.521614   0.267802    0.719503 
C  2.30643   -0.806752  1.00446  -0.392744  -0.829881   -2.4595   
C  3.26555   -1.11889   2.01349   1.0946     2.57469     2.25825  
C  4.16312   -0.109358  2.48881  -1.24194    0.705319   -1.17252  
C  4.95878   -0.280395  3.57931   0.517317   0.196135   -0.0271517
C  4.89202   -1.45214   4.2959    0.498525  -0.850863   -0.442058 
N  5.83148   -1.75334   5.33894  -1.27104   -0.169239    0.448523 
O  6.04771   -2.93246   5.56806   0.265253   0.585715   -0.104043 
O  6.2193    -0.808279  5.98872   0.660697   0.00760033  0.131776 
C  4.00582   -2.43166   3.88042   0.37726    0.013959    0.454541 
C  3.2505    -2.27091   2.76081  -1.39112   -0.97091    -0.557039 
C -0.280812   1.49874  -0.384159  0.473742  -0.429632    1.31715  
C -1.01158    1.84305  -1.46684   0.0635312 -0.808362   -1.13143  
H -3.5508     1.12871  -4.51238  -0.368864   0.351716   -0.0192861
H -2.89282   -0.286221 -3.70315  -0.122217  -0.0807156   0.0373419
H -2.36891    0.118344 -5.31216   0.33642   -0.116571   -0.685563 
H -1.46298    3.5241   -3.50434  -0.466692  -0.664714    0.0467461
H -0.39262    2.6923   -4.58786   0.534114   0.270776   -0.106727 
H -2.01972    2.82924  -5.04993  -0.803301   0.30623    -0.48588  
H -0.63008   -1.16426  -3.14258  -0.338663   0.671692    0.136261 
H  0.382561  -1.73734  -0.997657  0.0816224  0.268819   -0.430763 
H  0.881496   0.569835  1.70576   0.461336   0.286134    0.824215 
H  2.60981   -1.41895   0.140524 -0.539616   0.177504   -0.273161 
H  4.14533    0.891464  2.01413   0.0631919 -0.831026    0.103113 
H  5.66872    0.463333  3.86343   0.23616    0.427387    0.197431 
H  3.88499   -3.25483   4.53227  -0.0632067 -0.940051    0.235585 
H  2.50018   -3.01269   2.47316   0.350267  -0.0136478   0.227011 
H -0.216655   2.2403    0.392609  0.274049   0.0264224   0.38814  
H -1.46839    2.81863  -1.44845  -0.0768264 -0.0719073  -0.462239 
36
Energy=-232.877911019 Properties=species:S:1:pos:R:3:forces:R:3
C  4.6788    0.752493 -4.54921  -0.517336   -1.16483   -0.665005 
N  4.14486  -0.426609 -3.86364   0.920089    1.18501   -1.13455  
C  4.71928  -1.69306  -4.19502  -0.00801864 -0.594655   1.25565  
C  3.42611  -0.230157 -2.73447  -0.0773871  -0.364834   1.19098  
C  2.31111   0.620639 -2.73006  -0.464711    0.150543   0.189791 
C  1.48907   0.680881 -1.62395  -0.365899    0.0815916  1.36248  
C  1.71805  -0.135001 -0.504294  1.15023    -0.843409   1.1108   
C  1.05425  -0.332669  0.799234 -0.755748    0.916886  -1.54807  
C  0.17641   0.563717  1.25369   0.0703473   0.832766  -0.543202 
C -0.746529  0.44808   2.32383   0.3033     -1.29747    2.23851  
C -0.610935 -0.411603  3.46105   1.61869    -0.0119917 -1.2524   
C -1.50131  -0.4238    4.48993  -0.254951   -0.343513   0.34604  
C -2.56883   0.442936  4.47907  -0.621199    0.171046  -0.943322 
N -3.63513   0.405397  5.43879   0.763696   -0.463896   1.03219  
O -3.3451    0.810277  6.55303  -0.526111   -0.0748657 -0.290486 
O -4.67592  -0.117475  5.10847   0.0546369   0.410397   0.032864 
C -2.70443   1.31148   3.40917  -0.286154   -0.0358987  0.573817 
C -1.83686   1.28209   2.3621    0.0672886   1.35504   -0.913854 
C  2.89031  -0.908741 -0.511891 -0.143279   -0.0599641  0.276474 
C  3.76622  -0.929363 -1.54006  -0.268587    0.332507  -1.24445  
H  4.01715   1.60028  -4.4981   -0.279599    0.100537   0.167093 
H  4.79213   0.461814 -5.5904    0.0409209   0.15822   -0.314736 
H  5.64559   1.04292  -4.19004   0.664008    0.113909   0.464632 
H  5.79379  -1.86889  -4.01232  -0.120119    0.584432  -0.156768 
H  4.21055  -2.43369  -3.58116  -0.103085   -0.155175   0.208029 
H  4.45792  -1.95732  -5.191     0.101629    0.0183158 -1.13694  
H  1.98448   1.22263  -3.58747   0.557729   -0.406286   0.271056 
H  0.675787  1.40133  -1.53566   0.0741874  -0.286455  -0.418889 
H  1.19018  -1.27701   1.28896   0.0957129  -0.145846   0.0130571
H  0.107682  1.53794   0.744401 -0.037704   -0.574937  -0.0344711
H  0.305124 -1.02615   3.56326  -0.733351    0.316041  -0.257417 
H -1.41072  -1.12747   5.28649   0.203452   -0.252586   0.424119 
H -3.4537    2.05091   3.50382  -0.76061     0.553987  -0.335414 
H -1.90194   2.01457   1.55267  -0.334723   -0.188108   0.284672 
H  3.17007  -1.48385   0.353195 -0.169056   -0.0598034  0.295426 
H  4.6635   -1.50809  -1.39606   0.141717    0.0432944 -0.547702 
36
Energy=-233.084068605 Properties=species:S:1:pos:R:3:forces:R:3
C  1.66575  -5.73267   0.99008    1.01995     0.569002  -0.151681  
N  1.93073  -4.7821   -0.0919806 -0.483019   -1.62118    0.534624  
C  2.33268  -5.32526  -1.35261    0.0840365   0.950001  -0.722414  
C  1.42765  -3.53057   0.0119544 -0.636959    0.855681  -0.587738  
C  1.70745  -2.73319   1.13133   -0.00622218  0.271739   0.435517  
C  1.33262  -1.40577   1.14841   -0.391234    0.393316  -0.177071  
C  0.710492 -0.812993  0.0378662  1.25876     0.062055   0.32864   
C  0.588734  0.638163 -0.0877675 -1.33066    -0.893022  -0.0685638 
C  1.2934    1.66857   0.383782   0.597939   -1.41129    0.78765   
C  1.05137   3.05557   0.207185  -2.02452     1.27775   -0.161899  
C -0.221616  3.71007   0.164251  -0.20755    -2.04565    0.42821   
C -0.356547  5.06029   0.0632209 -0.35851     0.0946426 -0.185261  
C  0.76325   5.85791   0.0348115  0.516733    0.106954  -0.940702  
N  0.680997  7.26266  -0.249984   0.752422   -0.300153   1.05491   
O  1.64634   7.77799  -0.790467  -0.605483   -0.0470131 -0.00304083
O -0.287029  7.83525   0.198142  -0.344493    0.461863  -0.401411  
C  2.00708   5.25429   0.111992  -0.0590467   0.555633   0.0927629 
C  2.13268   3.90096   0.163182   1.44449    -0.380419   0.636306  
C  0.370649 -1.66264  -1.02775   -0.638687    1.3149     0.0840763 
C  0.642878 -2.98564  -1.04557    0.918794   -0.529221   0.871526  
H  0.879167 -5.40692   1.6491    -0.297556    0.283321   0.0798658 
H  2.58744  -5.81167   1.56075    0.173817   -0.213716   0.421629  
H  1.43023  -6.71162   0.623699  -0.229225   -0.432556  -0.419238  
H  1.58131  -5.59968  -2.11352   -0.217547   -0.164016   0.59565   
H  2.94026  -4.55854  -1.82923    0.0950883   0.30296   -0.245265  
H  3.01035  -6.12709  -1.18546    0.273011   -0.942025   0.204935  
H  2.27703  -3.0685    2.00733   -0.381107   -0.323238  -0.594738  
H  1.43498  -0.77834   2.03392    0.36181    -0.296963  -0.22197   
H -0.316151  0.789758 -0.643007  -0.265966    0.828364  -0.563583  
H  2.18986   1.46005   0.988833  -0.253311   -0.0318561 -0.437118  
H -1.13965   3.10914   0.317123   0.702455    0.276027  -0.340459  
H -1.31828   5.51008  -0.039916  -0.474881    0.185016   0.106143  
H  2.83231   5.9048    0.225757   0.887579    0.367679  -0.223516  
H  3.10976   3.42804   0.295907  -0.127362    0.411071  -0.212156  
H -0.189118 -1.2884   -1.8668    -0.0878642   0.449622  -0.143083  
H  0.267944 -3.5426   -1.88818    0.334318   -0.385283   0.138467  
36
Energy=-232.234546721 Properties=species:S:1:pos:R:3:forces:R:3
C -3.59151  -3.21103    0.742908   0.811224    0.754019   0.124999  
N -2.75979  -2.37816    1.61366   -1.00254    -0.193724  -0.124674  
C -2.90198  -2.46006    3.0376    -1.57579    -1.1089    -0.0058515 
C -1.6572   -1.77934    1.10776    1.16335     0.360297  -0.0797787 
C -1.74014  -0.959999  -0.0275414  0.204074    0.333277  -0.232969  
C -0.646927 -0.22219   -0.431717   1.79602     0.474279  -0.424468  
C  0.549559 -0.235655   0.303105   1.66818    -1.05072    1.67212   
C  1.94484   0.35019    0.30514   -2.05289     1.44509   -2.08603   
C  2.54138   0.591088  -0.863943  -0.836554   -0.601221  -1.5027    
C  3.59212   1.4468    -1.29057    1.25737     2.10186    2.04639   
C  3.79596   2.72461   -0.677074  -1.19349    -0.943675   1.0088    
C  4.86579   3.51758   -0.956664  -0.169576    0.641419  -0.205921  
C  5.82724   3.08107   -1.83758   -0.246927   -0.0703206 -0.986836  
N  6.88663   3.92019   -2.32236    0.437256   -0.343835   1.40934   
O  7.98446   3.39266   -2.40026   -0.230639    0.345142  -0.528352  
O  6.63685   5.09455   -2.47799    0.113715    0.0100173 -0.275279  
C  5.67457   1.83313   -2.41792    0.545398    0.263064   0.120558  
C  4.57712   1.06901   -2.16971   -0.153781   -1.64399   -0.475188  
C  0.621654 -1.13205    1.38209   -0.0667826  -0.100635   0.0946037 
C -0.397933 -1.93508    1.75674   -1.33551     0.135244  -0.263204  
H -3.63909  -4.22697    1.09607    0.0503642  -0.466754   0.256684  
H -3.13329  -3.20634   -0.242696   0.0518928  -0.0749149 -0.0472221 
H -4.58811  -2.83256    0.635283  -0.700175    0.324144   0.108689  
H -3.16948  -1.56849    3.63124    0.467074    0.126008  -0.81806   
H -3.75362  -3.1288     3.14566   -0.367045   -0.120344   0.424579  
H -2.09815  -2.98772    3.49096    0.938486   -0.160409   0.577643  
H -2.65432  -0.798365  -0.612688   0.305309   -0.443828   0.528889  
H -0.632843  0.344054  -1.36309   -0.354412    0.0435304  0.30091   
H  2.30596   0.787579   1.21529   -0.00219581 -0.112337   0.226245  
H  2.16214   0.0805846 -1.76326   -0.314716   -0.0719531  0.465612  
H  3.11146   3.04692    0.132158   0.285575   -0.259305  -0.742166  
H  4.94975   4.49481   -0.537316   0.0733017   0.406686   0.321172  
H  6.49745   1.47814   -2.97825    0.470389   -0.397527  -0.764583  
H  4.49084   0.0554382 -2.57118    0.195354    0.359862  -0.163755  
H  1.54068  -1.25687    1.92725    0.268738    0.145877   0.00431428
H -0.195055 -2.62931    2.55526   -0.50005    -0.10542    0.0354973 
36
Energy=-230.917677494 Properties=species:S:1:pos:R:3:forces:R:3
C -2.74275   -4.35485  -1.19143    0.717603   0.861792    0.0828293
N -2.04512   -3.15515  -1.65799    0.0576363 -0.688002   -0.213774 
C -2.46029   -2.50974  -2.86879   -0.536277  -1.35945    -0.857417 
C -1.25965   -2.46509  -0.799466   0.354747   0.93103     0.67173  
C -0.227988  -3.1038   -0.0960124  0.0985943 -0.00912806  0.597275 
C  0.670341  -2.3621    0.642716   0.737018   1.01013     0.752662 
C  0.60423   -0.959742  0.670259   1.21414    2.44089    -4.02702  
C  1.85153    0.11121   0.576206  -1.51529   -2.58456     3.0671   
C  2.43707    1.1763    0.0254259 -1.82488   -2.32391    -1.50696  
C  3.40441    2.03467   0.620713   2.63735    0.102941    0.981603 
C  4.74019    1.74347   1.04687   -1.14298   -1.77364    -0.976672 
C  5.5943     2.697     1.50814    0.188883  -0.0764113   0.491802 
C  5.19414    4.01212   1.54394   -0.290717   0.00647714  0.322382 
N  6.00696    5.03476   2.13668   -0.294771  -0.235332    0.318454 
O  6.64338    4.73117   3.13286   -0.0413712  0.211805   -0.638404 
O  5.91196    6.13872   1.64882    0.319662   0.271482    0.137817 
C  3.91999    4.32776   1.10309    0.682591   0.555649   -0.022661 
C  3.05664    3.36136   0.690089  -1.1611     0.45489    -0.878129 
C -0.491392  -0.363216  0.0247369  0.0876259  0.38778     0.551819 
C -1.44058   -1.06087  -0.636404  -0.14079   -1.31271    -0.102089 
H -3.8113    -4.24229  -1.25975   -0.518654   0.170091   -0.0877435
H -2.47411   -4.49986  -0.148261  -0.0541832  0.0332971   0.0696611
H -2.45069   -5.23767  -1.72375    0.222555  -0.501622   -0.558066 
H -1.75666   -1.92439  -3.48614    0.132233  -0.201981    1.08518  
H -2.74264   -3.35243  -3.49675   -0.0919436 -0.176901   -0.553943 
H -3.36893   -1.97702  -2.72492   -0.847613   1.02175     0.100893 
H -0.0251268 -4.18167  -0.131764  -0.53667    0.502201   -0.116376 
H  1.42067   -2.82082   1.2868     0.0464789 -0.168818   -0.578398 
H  2.08336   -0.19654   1.57702    1.71702    0.9112      0.979162 
H  2.20123    1.42375  -1.02164   -0.17353    0.158878    0.43003  
H  5.1367     0.718455  0.907579  -0.484125   0.616656    0.249756 
H  6.557      2.43577   1.88608    0.492745  -0.156714    0.0140372
H  3.70067    5.35811   1.01712   -0.508022   0.843308    0.136032 
H  2.07751    3.61698   0.275472   0.260365   0.20868     0.355708 
H -0.649505   0.699068  0.0875498  0.34543    0.312765    0.0505697
H -2.26854   -0.494013 -1.02873   -0.149756  -0.44451    -0.328849 
36
Energy=-232.900384613 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0394849  3.29828   -4.63119  -0.840063  -0.981216  -0.699499 
N -0.14892    1.88947   -4.27721  -0.776481   1.62952   -0.103526 
C -0.694475   0.983552  -5.24124   1.18653    0.338889  -1.44857  
C  0.452989   1.43461   -3.15426   0.451773  -0.899122   0.558678 
C  0.251577   2.07191   -1.92122   0.0394151  0.164498   0.549577 
C  0.730543   1.50236   -0.759739  0.609056  -0.39902    0.421912 
C  1.38339    0.259287  -0.776616 -0.279083  -0.0703212 -0.256983 
C  1.79463   -0.502253   0.38728  -0.0646742  0.290401  -0.16898  
C  1.48769   -0.253869   1.66193   0.282657   2.11936   -0.239538 
C  1.97381   -0.899794   2.84852   0.538577  -0.0351703  1.73461  
C  2.69331   -0.381653   3.97305  -0.611633   1.66739   -1.65989  
C  2.87945   -1.08724    5.12152   0.533265  -0.0261485  0.114785 
C  2.33264   -2.34266    5.24752   0.410887  -0.794667  -0.525926 
N  2.63808   -3.21474    6.34655  -1.28839    0.831399   0.326315 
O  1.84866   -4.12412    6.54508   0.669835  -0.0972802  0.062343 
O  3.56263   -2.89242    7.05864   0.245825  -0.391743   0.0882987
C  1.60043   -2.85415    4.18936  -0.105729  -0.241875   0.599922 
C  1.46152   -2.16133    3.02722  -0.947008  -0.792217  -0.775465 
C  1.6412    -0.305133  -2.03673   0.548879  -0.362232   0.875164 
C  1.26484    0.264247  -3.20247  -0.981675   0.935579  -0.0862978
H -0.644436   3.9451    -4.10869  -0.360066   0.282603   0.277177 
H -0.166271   3.36212   -5.69655  -0.0629675  0.232143  -0.139972 
H  1.0395     3.65024   -4.47582   0.63334   -0.0731253  0.295287 
H -1.53929    1.32931   -5.8622    0.132134   0.255334   0.845551 
H  0.118003   0.821597  -5.94681   0.207038  -0.359335  -0.87951  
H -0.889572   0.0172268 -4.84341  -0.48386   -0.49689    0.726452 
H -0.331506   2.99139   -1.78404   0.348433  -0.402546  -0.562721 
H  0.689542   2.01089    0.203587 -0.378008  -0.0243542 -0.372214 
H  2.41484   -1.33388    0.115576  0.251074  -0.391826   0.215304 
H  0.887007   0.639734   1.89402   0.233188  -0.271325  -0.183444 
H  3.03252    0.672789   3.9538   -0.0915689 -0.769093  -0.19109  
H  3.48219   -0.700687   5.91219   0.174786   0.278275   0.384945 
H  1.08425   -3.7574     4.37591  -0.285187  -0.931399  -0.141143 
H  0.825051  -2.53323    2.21941   0.279446  -0.215086   0.340848 
H  2.21806   -1.20922   -2.12193   0.140329  -0.286138   0.30554  
H  1.58367   -0.230889  -4.10466  -0.360072   0.286739  -0.287941 
36
Energy=-233.586039324 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88813   -0.147199   0.704718   0.251923    0.473778  -0.265026  
N  5.86679   -0.845925   1.41026    0.101043   -0.301797  -0.0611258 
C  6.21557   -1.75575    2.47198   -0.586195    0.465893  -0.325056  
C  4.55174   -0.661597   1.0724    -1.39464    -0.70863   -0.885199  
C  3.95984    0.596556   0.86193    0.449085   -0.1211     0.314262  
C  2.64346    0.750876   0.500509  -0.318852   -0.155392  -0.400673  
C  1.81947   -0.35718    0.21112   -0.317751    1.05344    0.194573  
C  0.427383  -0.239697  -0.207485   0.805481    0.422486  -0.00640711
C -0.240392   0.844486  -0.639087  -0.141237    0.851012   0.235648  
C -1.64627    0.921673  -1.04365    1.09789    -0.060016   0.266896  
C -2.37976   -0.21994   -1.38624    0.551922    0.131286  -0.275522  
C -3.69995   -0.136831  -1.72926    0.555388   -0.554021   0.265278  
C -4.32956    1.07323   -1.66108   -0.853559    0.914041   0.164595  
N -5.74803    1.16079   -1.87128   -0.424796   -0.530824  -0.101681  
O -6.35924    0.0998099 -1.99314    0.370393    0.757805   0.0347726 
O -6.27372    2.26111   -1.90128    0.223614   -0.325747   0.00731927
C -3.62725    2.22263   -1.34101    1.11946     0.103547  -0.130291  
C -2.25664    2.18006   -1.09364   -0.989319   -0.306646   0.0746686 
C  2.40789   -1.60352    0.391203  -0.390583   -0.824924  -0.247972  
C  3.69685   -1.77362    0.77409    1.42367     1.34328    0.695811  
H  7.57234   -0.821773   0.161033  -0.14413    -0.0485324  0.343823  
H  7.50142    0.545732   1.31265   -0.269288   -0.312147   0.00602961
H  6.35549    0.421222  -0.0470506  0.201953    0.372408  -0.270424  
H  5.34743   -2.36699    2.66892   -0.130164   -0.158164   0.334403  
H  7.04584   -2.39609    2.25464    0.559469   -0.275923  -0.38484   
H  6.45442   -1.13538    3.32154    0.183038   -0.0375347  0.741578  
H  4.55733    1.4717     1.05544    0.0580784   0.179466   0.00461038
H  2.24573    1.7568     0.403756   0.0540233  -0.213644   0.0244406 
H -0.0675273 -1.16872   -0.162794  -0.616947   -0.939631  -0.136616  
H  0.235404   1.83522   -0.572807  -0.0684103  -0.541928  -0.19435   
H -1.85613   -1.15124   -1.49628    0.00600798 -0.210356   0.189249  
H -4.23421   -1.0085    -1.98908   -0.536044   -0.694249  -0.290296  
H -4.15091    3.14154   -1.3504    -0.367839    0.741939   0.0675706 
H -1.70147    3.08673   -0.879247  -0.139571   -0.21673   -0.0253724 
H  1.92334   -2.54879    0.176537  -0.587494    0.307308  -0.150735  
H  4.10145   -2.75493    0.80566    0.264376   -0.579756   0.186056  
36
Energy=-232.800882875 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62691  -0.303954  -2.19654   0.428368    -0.377743   0.0618964
N  5.50962   0.553868  -2.4091   -0.107525     0.0302731 -0.627358 
C  5.63181   1.72374   -3.24235  -0.0827581   -0.0801948  1.21313  
C  4.30121   0.244757  -1.84191  -1.32956      0.208596   1.27089  
C  3.72062  -1.03575   -1.87015   0.413215     0.377648  -0.310758 
C  2.51764  -1.323     -1.27213  -0.904957    -0.0489155  0.932189 
C  1.83061  -0.368406  -0.492878 -0.541484     1.56068    0.145286 
C  0.583481 -0.442356   0.292088  0.319848    -1.01673   -1.09884  
C -0.337196  0.42438    0.749013  1.17863      0.745622   1.32306  
C -1.47569   0.0542762  1.62362   0.388526    -0.257838  -1.42742  
C -1.9142    0.787143   2.73235   1.06505     -0.226504  -0.486187 
C -3.10373   0.50428    3.34266   0.363522     0.206907   0.0387511
C -3.91058  -0.460976   2.81109  -0.472722    -0.440518  -0.322679 
N -5.22491  -0.660057   3.3562   -1.29969     -0.283307  -0.142061 
O -6.17327  -0.366185   2.62932   0.909674    -0.265912   0.579102 
O -5.34043  -1.12922    4.47625   0.285634     0.425786  -0.534525 
C -3.49748  -1.21352    1.72488   0.757645    -0.107154  -0.0592913
C -2.24223  -1.01768    1.15255  -0.972457     0.250733   0.601269 
C  2.41432   0.891914  -0.438994  0.405868     0.90192    0.178534 
C  3.58637   1.19975   -1.04603   1.30042     -0.930969  -1.37742  
H  7.57465   0.256208  -2.11408  -0.409736     0.0229099 -0.22432  
H  6.76952  -1.11105   -2.94093  -0.100102     0.306203   0.0561961
H  6.44709  -0.748084  -1.22578   0.206733    -0.466713   0.228253 
H  6.44524   2.30202   -2.83005   0.324109     0.63662   -0.0597086
H  5.83093   1.53844   -4.27803   0.104464    -0.477453  -0.651908 
H  4.6944    2.24877   -3.14614  -0.130501     0.414861  -0.15456  
H  4.2195   -1.80125   -2.44063   0.0280055   -0.160847  -0.0287091
H  2.11035  -2.32409   -1.37875   3.61305e-05  0.120042   0.0518648
H  0.415108 -1.47748    0.393041 -0.865066    -1.27888    0.559836 
H -0.110667  1.50187    0.754413 -0.211181    -0.461415  -0.245737 
H -1.24155   1.49785    3.17513   0.0115979    0.386221  -0.0932516
H -3.41434   1.06523    4.18027  -0.271991     0.429859   0.772625 
H -4.1385   -1.982      1.38249  -0.465998    -0.586404  -0.399402 
H -1.90576  -1.63296    0.325231 -0.134163     0.219924   0.188268 
H  2.03311   1.7214     0.144994 -0.475988    -0.411296   0.14619  
H  4.01432   2.1586    -0.887535  0.284535     0.633993  -0.103205 
36
Energy=-232.932000432 Properties=species:S:1:pos:R:3:forces:R:3
C  5.02826   1.0918    -4.25164    0.647363    0.507786   -0.829724 
N  4.73861   1.76878   -3.03102   -2.07754    -0.117246    0.793602 
C  5.39416   2.98505   -2.61971    0.625678   -1.00295    -0.932101 
C  3.7712    1.23775   -2.21884   -0.654763   -1.06947     1.63576  
C  2.5153    0.796203  -2.67199    0.503705    0.397734   -0.178845 
C  1.5725    0.245534  -1.83821   -0.33276    -0.361073    0.785579 
C  1.84577  -0.0125117 -0.47835   -0.446403    0.939931   -0.532391 
C  0.916707 -0.540197   0.522143  -0.926559    0.139972   -0.933572 
C -0.346    -0.171401   0.800023   0.444332    1.35674     0.92791  
C -1.15507  -0.731787   1.90864    0.424368   -0.491168   -1.2934   
C -1.94083   0.0128774  2.79561    1.00506     0.164745   -0.469532 
C -2.82844  -0.595889   3.63766    0.215836    0.430522   -0.0567   
C -3.00322  -1.94788    3.55477   -0.412509   -1.04485    -0.282385 
N -4.04045  -2.59013    4.3135    -0.441742   -0.0118008   1.0048   
O -4.12548  -2.28003    5.50124    0.0313707  -0.137507   -0.945435 
O -4.7811   -3.38483    3.75867    0.584477    0.321275    0.105445 
C -2.22962  -2.71323    2.69885    0.807361    0.282754   -0.253425 
C -1.24183  -2.12859    1.9089    -0.962739   -0.124555    0.657879 
C  3.09647   0.397231  -0.0312397  0.388739   -0.462951    0.711518 
C  4.02779   0.967285  -0.834128   0.00865843  0.73541    -2.11332  
H  5.05204   1.78783   -5.10824   -0.1687     -0.0903118   0.0891384
H  4.39043   0.229999  -4.52793    0.172599    0.697409    0.655501 
H  6.04414   0.746285  -4.10825    0.574326   -0.550756   -0.446213 
H  5.38331   3.6534    -3.46781    0.223309    0.443274   -0.276456 
H  4.96419   3.48885   -1.77833   -0.532926   -0.177453    0.351572 
H  6.40038   2.67994   -2.3787     0.855288    0.485113    0.177048 
H  2.26943   0.958412  -3.70811   -0.0881044  -0.0434847  -0.16015  
H  0.606958 -0.0270574 -2.25398    0.117638   -0.00617587  0.143126 
H  1.31937  -1.39709    0.984331   0.351546   -0.819655    0.860392 
H -0.727514  0.786631   0.41407    0.15555    -0.562591   -0.0584961
H -1.74641   1.06471    2.89293   -0.190057    0.27991    -0.214932 
H -3.40816  -0.0172351  4.30236   -0.497791    0.441228    0.643825 
H -2.3699   -3.76153    2.70864   -0.107175   -0.831673   -0.119192 
H -0.612143 -2.73437    1.26643   -0.219294    0.16989     0.124092 
H  3.47295   0.238004   0.972409  -0.624828   -0.241049    0.223757 
H  4.99247   1.17366   -0.441109   0.546687    0.353028    0.205323 
36
Energy=-233.043948855 Properties=species:S:1:pos:R:3:forces:R:3
C -2.36445  -3.83831  -2.15768    -0.615216   -0.427039   -0.426993 
N -1.89291  -3.75677  -0.815535    1.39748    -0.111799    0.576629 
C -2.35217  -4.6441    0.223665   -0.715467    0.23092    -1.05085  
C -0.946194 -2.81639  -0.504198    0.60664     1.79744     0.63185  
C  0.204365 -2.56979  -1.27425    -0.421846   -0.588577    0.213782 
C  1.12577  -1.6035   -0.950852    0.134466    0.909519    0.260517 
C  0.921876 -0.715903  0.126686   -0.523481   -0.256025   -1.10746  
C  1.78205   0.422764  0.448343    0.247411    0.202862   -0.679477 
C  1.99862   1.60373  -0.156693    0.28288    -1.23573    -0.398608 
C  3.0049    2.57738   0.284471   -0.956783    0.0831038  -0.26197  
C  4.20611   2.26782   0.932495   -0.965076   -0.390178    0.2046   
C  5.10558   3.24301   1.26029    -0.0544829  -0.678848   -0.0737362
C  4.85837   4.53083   0.878587    0.0406066   1.11148    -0.445856 
N  5.85495   5.54649   1.07651     0.721848    0.00630177  0.382148 
O  6.87226   5.21571   1.6846     -0.731566    0.312846   -0.437761 
O  5.65823   6.66362   0.627877   -0.00412016 -0.459       0.182202 
C  3.67218   4.87059   0.250622   -0.874612   -0.534697    0.086535 
C  2.69157   3.91205   0.00327701  1.17271     0.459211   -0.0568934
C -0.228146 -0.937808  0.875178   -0.0934799   0.602751    0.623948 
C -1.1334   -1.9043    0.586426   -0.0489182  -1.82769    -1.44863  
H -3.10497  -4.64768  -2.28158     0.441981    0.16337     0.193729 
H -1.60049  -3.94832  -2.95148    -0.137022   -0.0372223   0.546828 
H -2.89765  -2.90833  -2.30866    -0.258693    0.389853   -0.642397 
H -2.27026  -5.6506   -0.158858   -0.157568   -0.552707    0.0542431
H -1.82823  -4.5859    1.15571     0.496248    0.357728    0.191987 
H -3.38421  -4.36911   0.375097   -0.73778    -0.398419    0.50545  
H  0.392456 -3.21363  -2.11711     0.0986776  -0.0303844  -0.131257 
H  2.01413  -1.50543  -1.56782    -0.125441    0.093042    0.119956 
H  2.3199    0.182229  1.32177     0.636387    0.218256    1.22058  
H  1.52934   1.80646  -1.13189    -0.00787901  0.0959723   0.709165 
H  4.35583   1.26301   1.28113     0.18412    -0.254962   -0.198258 
H  6.00327   2.98978   1.75301     0.787323   -0.127298    0.454217 
H  3.50819   5.8898    0.0203362  -0.159535    0.783814   -0.249244 
H  1.748     4.18682  -0.455416    0.245443   -0.0835806   0.0981623
H -0.547361 -0.322884  1.70847     0.580782    0.39736    -0.051028 
H -2.03123  -1.95685   1.15104    -0.486029   -0.221677    0.403892 
36
Energy=-232.688783173 Properties=species:S:1:pos:R:3:forces:R:3
C -1.50622    4.66942   2.02649   -0.391717   1.02943     0.414324 
N -1.30042    4.2535    0.678458   0.761204  -0.631558    0.494438 
C -1.96232    4.89215  -0.430963   0.480762  -0.67529     0.299931 
C -0.440294   3.20966   0.459166   0.218951  -1.8796     -0.67338  
C  0.830892   3.09704   1.04992   -0.409618   0.497474   -0.275017 
C  1.66359    2.02665   0.830395   0.388653  -1.10965    -0.246318 
C  1.25082    0.909268  0.0743739 -1.21586   -0.798073   -0.0465769
C  1.91984   -0.382984 -0.154623   0.675927   0.468524    0.064217 
C  1.55512   -1.66372  -0.33997   -1.41581    0.334281    0.67131  
C  2.37754   -2.86275  -0.534809   0.27787    0.683935    0.0103052
C  3.29221   -2.90156  -1.59336   -0.78606    0.238463    0.135222 
C  4.12774   -3.96867  -1.76844    0.113264   0.422823   -0.0693524
C  4.11937   -4.97752  -0.847874  -0.0109228 -0.443488    0.602123 
N  5.09126   -6.0316   -0.939613   1.14827   -0.725666    0.249581 
O  6.24983   -5.74759  -0.637651  -1.12741   -0.117138   -0.401176 
O  4.72552   -7.14455  -1.2795     0.0310895  0.684974    0.201081 
C  3.21536   -4.97514   0.200739  -0.710015   0.351989   -0.283586 
C  2.2797    -3.95187   0.338596   0.705883  -0.0128807  -0.281812 
C -0.0161058  1.00347  -0.489588  -0.853553  -0.363392   -0.17702  
C -0.839414   2.06431  -0.305877   0.277642   2.01389     0.786362 
H -1.19363    5.71625   2.1853     0.130095  -0.120154    0.0705977
H -1.06284    4.05334   2.83255   -0.0964827  0.0922249  -0.922456 
H -2.58434    4.65271   2.12315   -0.524937   0.0706284   0.674588 
H -2.35274    4.10446  -1.05802   -0.175592  -0.00747576 -0.505765 
H -2.76567    5.54523  -0.157596  -0.329839   0.239083    0.486966 
H -1.20095    5.45687  -0.945805   0.0956291  0.397557   -0.610691 
H  1.18123    3.92063   1.64931    0.101476   0.065717    0.128294 
H  2.6504     2.03452   1.2838    -0.119053  -0.0911174  -0.0213038
H  2.94071   -0.125026 -0.190602   1.63963   -0.445602   -0.107521 
H  0.505021  -1.95559  -0.18364    0.217817   0.393917   -0.0879216
H  3.24228   -2.13288  -2.34186    0.17025    0.290313    0.0183166
H  4.80687   -3.98111  -2.57552    0.582637  -0.0766205  -0.72642  
H  3.2168    -5.80422   0.857503  -0.0734385 -0.569021    0.61019  
H  1.54849   -3.97063   1.13935    0.197935   0.0381691  -0.163322 
H -0.493104   0.218123 -1.06413    0.587131  -0.359061    0.0546383
H -1.82631    2.02631  -0.696079  -0.561816   0.112401   -0.372846 
36
Energy=-232.631707981 Properties=species:S:1:pos:R:3:forces:R:3
C  5.90854   3.26459     -0.212063   0.919223    0.617201    0.0323656 
N  5.32726   2.4871      -1.25585    0.139365   -1.4091      0.56712   
C  5.80612   2.54982     -2.61392   -1.04943     0.418196    0.600117  
C  4.3009    1.63978     -0.930047  -1.96472    -0.552107   -0.00701178
C  4.31531   0.771323     0.175916   0.43173     0.216334   -0.545813  
C  3.26146  -0.0510885    0.492685  -1.08071    -0.394987    0.0464598 
C  2.04275  -0.000680678 -0.216331  -0.227526    1.34322     0.0144618 
C  0.777981 -0.683233     0.0924376 -0.318494   -0.38721     0.441715  
C -0.484429 -0.310951     0.366998   0.868838    1.48856     0.373494  
C -1.65676  -1.10781      0.749799   0.501304   -0.538578   -0.25884   
C -2.22923  -1.9634      -0.198305   0.306312    0.819843    0.0689581 
C -3.26438  -2.79293      0.130075   0.164951    0.0301942  -0.313405  
C -3.69358  -2.83947      1.4258    -0.104926   -0.049997    0.687979  
N -4.67717  -3.81436      1.80839   -0.587592   -0.929688    0.883227  
O -4.29116  -4.7334       2.52982   -0.264711    0.907656   -0.666875  
O -5.83023  -3.67452      1.43573    0.767926    0.00474344 -0.0322818 
C -3.15798  -1.99415      2.38257    0.279146    0.58777    -0.35562   
C -2.17697  -1.06281      2.04824   -0.117186   -0.666637   -0.319135  
C  2.01358   0.876342    -1.2943    -0.644693    0.415166   -0.297061  
C  3.05391   1.67447     -1.63732    2.27689     0.154409    0.554726  
H  7.00868   3.3014      -0.296519  -0.177551   -0.181688    0.0752168 
H  5.65372   2.99749      0.831775  -0.0966317  -0.163589   -0.878724  
H  5.55105   4.26575     -0.4166     0.0171882   0.823561    0.446871  
H  5.50812   3.51579     -2.99361    0.00175053  0.448802   -0.693554  
H  6.86463   2.44324     -2.73558    0.704483   -0.135336    0.311858  
H  5.3031    1.75378     -3.14019   -0.0651635  -0.0935162  -0.382369  
H  5.22072   0.711897     0.756438   0.0825381  -0.0615622   0.149079  
H  3.36647  -0.729388     1.3343    -0.113821    0.109051   -0.0669703 
H  1.02291  -1.70775      0.0726796 -0.352798   -1.58176     0.187947  
H -0.715738  0.756392     0.507043   0.374014   -0.188688   -0.254831  
H -1.92396  -1.86913     -1.22375    0.282534   -0.197876   -0.131936  
H -3.68548  -3.42696     -0.600286  -0.44679    -0.538173   -0.626028  
H -3.55968  -2.03525      3.36014   -0.179351    0.0257071   0.816429  
H -1.78498  -0.376567     2.79097   -0.0584715  -0.17908    -0.178667  
H  1.1439    1.05936     -1.91443   -0.358262   -0.490214    0.360978  
H  2.92686   2.38177     -2.41914    0.0906452   0.329375   -0.609879  
36
Energy=-232.993712598 Properties=species:S:1:pos:R:3:forces:R:3
C  2.49674  -5.45907   0.379368  -0.092037  -1.16577    0.0230344
N  2.66942  -4.64127  -0.775689  -0.347632   0.759055   0.684007 
C  3.26542  -5.13978  -1.98937   -0.3631     0.668073   0.475813 
C  2.25096  -3.33876  -0.699013   0.502062   1.97158   -0.0375681
C  1.0063   -2.9389   -0.180827   0.23488   -0.639588  -0.350841 
C  0.622085 -1.62278  -0.094187   0.294922   0.716615   0.305716 
C  1.50183  -0.570493 -0.4247    -0.739458  -0.615374   0.649844 
C  1.17294   0.842244 -0.26153   -0.466892   0.233285   0.714533 
C  0.556101  1.48823   0.743392  -0.815526  -1.29963    0.336564 
C  0.129846  2.88815   0.865966   0.456777  -0.0276969 -0.623112 
C  1.10766   3.87949   1.00669   -0.169984  -0.702938   0.336304 
C  0.774148  5.20448   1.03222    0.430434  -0.249183   0.062451 
C -0.528854  5.56579   0.840042  -0.651773   0.422653  -0.239569 
N -0.860896  6.95776   0.711597  -0.872108   0.641113  -0.289569 
O -1.67929   7.2468   -0.160637   0.62794   -0.255363   0.699669 
O -0.355564  7.76715   1.47152    0.0186101 -0.558992  -0.410249 
C -1.52065   4.60803   0.714045   0.197101  -0.740114   0.309781 
C -1.22021   3.24976   0.794017   0.373857   0.621276  -0.243284 
C  2.74401  -0.959912 -0.911906   0.582938   0.705114  -0.175245 
C  3.12876  -2.25413  -1.02988   -1.15102   -1.8614     0.197951 
H  1.72567  -6.2339    0.224833  -0.0794886  0.108194   0.117901 
H  2.2899   -4.95745   1.34449    0.139128   0.155417  -0.894428 
H  3.4443   -5.97805   0.448283   0.319013  -0.46502    0.591671 
H  3.92089  -4.36528  -2.35895    0.191805   0.086726  -0.447707 
H  3.82981  -6.04223  -1.8725     0.214167  -0.461013   0.399882 
H  2.44778  -5.31436  -2.67102   -0.130089  -0.197284  -0.721205 
H  0.307842 -3.70941   0.0998546 -0.126783  -0.0925841  0.0774959
H -0.374567 -1.39554   0.272538   0.183255   0.0514506 -0.0497021
H  1.48672   1.3833   -1.10936    0.47951    0.967897  -0.723362 
H  0.121032  0.90927   1.57276    0.380292  -0.133159  -0.289457 
H  2.11617   3.57758   1.21971    0.241053  -0.0725121 -0.279999 
H  1.52554   5.93637   1.144      0.5971     0.712952   0.15058  
H -2.52013   4.94016   0.616877  -0.801332   0.16153   -0.154051 
H -2.00334   2.50204   0.731919   0.199992   0.163759  -0.0138423
H  3.54331  -0.27658  -1.1738    -0.398697   0.559315   0.128035 
H  4.1246   -2.47226  -1.32719    0.541082  -0.168387  -0.318041 
36
Energy=-232.55352537 Properties=species:S:1:pos:R:3:forces:R:3
C  6.94054  -0.559766    0.875884     0.557016  -0.906321   0.0158208 
N  6.15014   0.22487    -0.013486    -0.69314    0.835155   0.225765  
C  6.72691   1.29436    -0.788465     0.063906  -0.82776    0.322447  
C  4.80152  -0.00428617 -0.0922621   -1.89903    0.524348   0.666568  
C  4.22516  -1.27736    -0.249373     0.597976   0.367239  -0.132372  
C  2.86749  -1.48054    -0.301682    -1.28394    0.118534   0.301216  
C  1.95186  -0.427614   -0.0931607   -0.279818   1.59188   -0.16602   
C  0.478243 -0.395921   -0.0259587    0.651339  -0.932795  -0.491547  
C -0.488188  0.53314    -0.128496     1.46438   -0.116844   1.42206   
C -1.9198    0.20117    -0.000854425  0.0544564  0.284095  -0.822323  
C -2.62906  -0.0564881   1.1778       1.30699   -0.282503  -0.49066   
C -3.98514  -0.225       1.16571      0.186689   0.0284138  0.198883  
C -4.66474  -0.0624436  -0.00774289  -0.277885   0.552883  -0.802319  
N -6.10139  -0.0724164  -0.0156867   -1.27869   -0.727579   0.173713  
O -6.6415   -1.15779     0.194915     0.516637   0.957609  -0.10971   
O -6.70796   0.967552   -0.211885     0.639316  -0.560417  -0.00593351
C -3.98969   0.177003   -1.19256      0.631887  -0.251215   0.0084517 
C -2.59829   0.244608   -1.22411     -0.976574   0.205687   0.582426  
C  2.51686   0.829074    0.0899815    0.301987   0.880806   0.244399  
C  3.8536    1.0513      0.116591     1.72752   -1.11514   -0.472702  
H  6.37363  -1.0064      1.7113      -0.0268655  0.504341  -0.33638   
H  7.83475  -0.0605867   1.29671     -0.615648   0.0798475 -0.352818  
H  7.25919  -1.38127     0.246946     0.819303  -0.821444   0.221847  
H  6.27976   1.26745    -1.77101      0.0157514  0.0775148 -0.400987  
H  6.59231   2.27299    -0.375204    -0.104674   0.717264   0.431425  
H  7.78037   1.06694    -0.834976     0.407482   0.174726  -0.303947  
H  4.8874   -2.11419    -0.395902     0.0198691 -0.174946   0.0179323 
H  2.49909  -2.48757    -0.473756    -0.0234081  0.121503   0.0413263 
H  0.213373 -1.41376     0.0362068   -1.17101   -1.19716    0.0302269 
H -0.221697  1.59997    -0.0719777   -0.314097  -0.495915  -0.408337  
H -2.07481  -0.243733    2.07856      0.109629   0.264331   0.245994  
H -4.50092  -0.42332     2.06426     -0.477549  -0.220934   0.760674  
H -4.5588    0.245692   -2.08143     -0.358332   0.136578  -0.760836  
H -2.06957   0.395575   -2.15893     -0.12164   -0.013209   0.255853  
H  1.95427   1.73141     0.298987    -0.513799  -0.380261  -0.0622578 
H  4.21136   2.02383     0.348654     0.343949   0.601685  -0.0478782 
36
Energy=-233.210575694 Properties=species:S:1:pos:R:3:forces:R:3
C  3.91193    1.77149   -4.76424   0.0902548   1.08235   -0.59075  
N  4.42057    1.63291   -3.43935  -0.761041   -0.477635  -0.200825 
C  5.79339    1.92929   -3.11641  -0.693122   -0.447317   0.299697 
C  3.57142    1.16444   -2.47136  -0.442082   -1.65199    1.19708  
C  2.27138    1.65581   -2.25682   0.47437     0.230428  -0.204853 
C  1.4323     1.1508    -1.29339  -0.186382   -0.393285   0.234908 
C  1.7849     0.0251301 -0.519424 -0.697274    0.704731   0.277661 
C  0.941737  -0.55176    0.522302 -0.154977    0.656628  -0.879653 
C -0.220829  -0.0893881  1.01455  -0.0600717   1.44271    1.42348  
C -0.93042   -0.618381   2.20489   0.616084   -0.489574  -1.71133  
C -1.83554    0.127456   2.96853   0.873503    0.2455    -0.322654 
C -2.64018   -0.470923   3.89696   0.197121    0.571344  -0.197828 
C -2.61126   -1.83043    4.02422  -0.345844   -1.20725    0.0604239
N -3.5549    -2.49679    4.87832  -0.392694    0.283991   0.706735 
O -3.94503   -1.87205    5.86402   0.219713   -0.410199  -0.710526 
O -3.92922   -3.62085    4.58792   0.339572    0.39779    0.0311691
C -1.71574   -2.59354    3.29448   0.938224    0.373735  -0.39963  
C -0.809518  -1.9958     2.42097  -1.02895    -0.326948   0.720465 
C  3.05903   -0.481822  -0.746651  0.277347   -0.907672   0.24613  
C  3.90984    0.0217771 -1.67372  -0.128953    1.75484   -1.12321  
H  2.88582    2.17715   -4.8007    0.345975   -0.326154   0.167536 
H  3.95129    0.879581  -5.41908   0.0791009   0.0513689  0.529957 
H  4.55956    2.53689   -5.17253   0.0071236   0.215149  -0.826054 
H  6.14592    1.1309    -2.48051   0.444104   -0.021738   0.325277 
H  6.44475    2.00916   -3.96255   0.0672315  -0.0490485 -0.598836 
H  5.77714    2.86897   -2.58689   0.420878    0.454561   0.392989 
H  1.95318    2.50558   -2.83731  -0.134214    0.1157    -0.0522358
H  0.460348   1.61529   -1.15555   0.169942   -0.129862  -0.024429 
H  1.3167    -1.47591    0.861953  0.401163   -0.868621   0.493571 
H -0.553216   0.927238   0.753156  0.0925246  -0.556175  -0.148906 
H -1.80091    1.19889    2.9018   -0.227919    0.217617  -0.250249 
H -3.3125     0.109497   4.46604  -0.584438    0.436441   0.569407 
H -1.69952   -3.63705    3.46635   0.00955608 -0.842018   0.0308284
H -0.0842373 -2.59185    1.8779   -0.312407    0.114381   0.149942 
H  3.46547   -1.36235   -0.263049 -0.547146   -0.0717683  0.406848 
H  4.83259   -0.472878  -1.85121   0.633723   -0.172009  -0.0221292
36
Energy=-233.046527639 Properties=species:S:1:pos:R:3:forces:R:3
C  6.24511   2.20596   -2.07126    0.195003    0.940004     0.341137 
N  5.79916   0.921672  -1.64475    0.301405   -0.552271    -0.792468 
C  6.68927  -0.209817  -1.70891   -0.777192    0.181309     0.230882 
C  4.51008   0.755547  -1.21095   -1.84228    -0.48061     -0.416541 
C  3.8771    1.59546   -0.277435   0.728963   -0.21547     -0.303601 
C  2.57457   1.41915    0.122116  -1.05293    -0.435       -0.0246514
C  1.74615   0.438268  -0.462769   1.00074    -0.487968     0.771933 
C  0.3659    0.0868707 -0.11394    0.132085    0.592531     1.08652  
C -0.146986 -0.437004   1.01307    0.445661   -0.35837     -0.277687 
C -1.57338  -0.616096   1.29878    0.896683    0.0244744    0.0922846
C -2.59003  -0.338976   0.377753   0.615804    0.540444     0.199711 
C -3.90356  -0.554999   0.686701   0.515769    0.0825608   -0.629081 
C -4.21917  -1.12292    1.88801   -0.538271   -0.659621     0.470028 
N -5.5792   -1.50351    2.15243   -0.38465     0.000888621  0.941514 
O -5.83102  -1.84309    3.30801   -0.00210081  0.108256    -0.817944 
O -6.40728  -1.45135    1.25827    0.54451     0.00100531   0.28182  
C -3.23734  -1.39348    2.8259     0.857915    0.520635     0.0453255
C -1.90238  -1.08122    2.57707   -1.00645    -0.447223    -0.291369 
C  2.35942  -0.377493  -1.40642   -0.410269   -0.377807    -0.661956 
C  3.65099  -0.234937  -1.79175    1.69923     1.32484      0.676339 
H  5.64528   2.64084   -2.88972    0.096928   -0.37116      0.0137456
H  7.31258   2.26749   -2.35865   -0.630672   -0.413827     0.257276 
H  6.07781   2.83006   -1.20266    0.335444    0.896583     0.0898805
H  6.07516  -1.09625   -1.76522    0.10133    -0.427813     0.140403 
H  7.36036  -0.201848  -2.54329    0.269985    0.229906    -0.573237 
H  7.25732  -0.188651  -0.79211    0.530791   -0.421173     0.419458 
H  4.4676    2.36946    0.18359   -0.0382383   0.169096     0.0984225
H  2.17078   2.07974    0.883702  -0.0257511  -0.134126    -0.122089 
H -0.284838  0.437475  -0.864699  -0.940331    0.258401    -0.763281 
H  0.52546  -0.912575   1.74382   -0.273149    0.618194    -0.218857 
H -2.33105   0.16473   -0.534841  -0.00243646 -0.163492    -0.274427 
H -4.65553  -0.33511   -0.0196549 -0.727705    0.193862    -0.541827 
H -3.53984  -1.78731    3.75976   -0.170586   -0.366869     0.724233 
H -1.1399   -1.26002    3.32732   -0.190618    0.0168576   -0.195794 
H  1.85318  -1.15065   -1.97242   -0.586477    0.0724539    0.389042 
H  4.02448  -0.838926  -2.58128    0.331855   -0.459506    -0.365146 
36
Energy=-232.579631493 Properties=species:S:1:pos:R:3:forces:R:3
C  4.06898   3.94432   -3.15698   -1.64997   -0.334895  -0.17966   
N  3.97551   3.81719   -1.6959     0.528704   1.19449   -1.09709   
C  5.31438   3.92972   -1.18389    0.893016  -0.2494     1.50298   
C  3.14434   2.88878   -1.09724   -0.871565  -1.13272    0.671525  
C  3.5556    1.56157   -0.826649   0.0859379  0.50097    1.0641    
C  2.68792   0.628618  -0.312619  -0.309853  -0.845619   0.503788  
C  1.33229   0.920528  -0.0232928  0.923867   0.103339  -0.586974  
C  0.321843  0.0209656  0.42378    0.425217  -2.09935    0.433884  
C  0.491236 -1.33737    0.550235  -0.503037   1.13838   -0.315479  
C -0.468111 -2.31008    1.03149    0.278054   0.822634  -0.394193  
C -1.4845   -1.97363    1.89598   -0.562725   1.21048    0.815593  
C -2.3945   -2.91971    2.32011    0.0324425  1.0538     0.594123  
C -2.30449  -4.21232    1.88233    0.64122   -0.428532  -1.00403   
N -3.18712  -5.18738    2.36023   -0.326628  -1.05992    0.325817  
O -4.13923  -4.87016    3.04084   -0.203612   0.440772   0.109091  
O -2.92575  -6.34891    2.09685    0.0136774 -0.186296  -0.150353  
C -1.29315  -4.59633    0.970603  -0.728711   1.08405    1.239     
C -0.400434 -3.62939    0.618221   1.18799   -0.992261  -0.765749  
C  0.986931  2.24176   -0.197301  -1.32179    1.57632    0.145189  
C  1.85571   3.21454   -0.631492   0.506663   0.685264  -2.05705   
H  3.3859    3.24368   -3.67086   -0.311049   0.6366     0.238896  
H  5.00741   3.52597   -3.33403    1.70118   -0.380999  -1.17046   
H  4.01757   4.96499   -3.62686   -0.243504  -0.795417   0.947498  
H  6.18266   3.96345   -1.88716   -0.971318  -0.0813993  0.346727  
H  5.33776   4.78941   -0.547227   0.237414   1.36919    0.0280007 
H  5.53016   3.18842   -0.411802   0.080009  -0.692032  -0.293334  
H  4.61848   1.39853   -0.747328   0.0526389 -0.55965   -0.722078  
H  3.02628  -0.389661  -0.0688998  0.0750716  0.59225   -0.265784  
H -0.605272  0.490507   0.675224  -0.378874   0.0260638  0.237455  
H  1.37144  -1.76659    0.119668   0.455008  -0.142353   0.00986696
H -1.5058   -0.935815   2.28317   -0.216036  -0.823694  -0.215219  
H -3.12525  -2.6588     3.06778   -0.203058  -0.0244998 -0.019997  
H -1.22081  -5.60596    0.681519   0.0951516 -0.783796  -0.353529  
H  0.460019 -3.94595    0.0369717 -0.110568   0.149137  -0.233406  
H -0.042004  2.60171    0.0123465  0.647348  -0.474369   0.0442242 
H  1.50678   4.22079   -0.911674   0.0516956 -0.496531   0.566635  
36
Energy=-232.016031021 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66035   2.11944    0.241793  -0.824607  -0.575825   1.32987  
N  6.05103   0.947289  -0.402396   2.63181   -0.917632   0.531009 
C  6.62999   0.796745  -1.71438   -0.383402   0.72338   -1.14707  
C  4.71373   0.62855   -0.256732  -1.59797   -0.384322   0.182949 
C  3.70784   1.16313   -1.09712    0.311665  -1.10701   -0.305424 
C  2.37586   0.904504  -0.881635  -1.53068   -0.413843  -0.0535754
C  1.91526   0.097442   0.187546   1.4078     0.247654   0.354543 
C  0.62455  -0.250359   0.712698  -2.93861    0.627988  -2.73576  
C -0.433721 -0.285876  -0.16398    1.37873    1.0368     1.45938  
C -1.84981  -0.500813   0.0757122 -0.0114491 -0.664497   0.513919 
C -2.76777   0.48328    0.362912   0.421637   1.44493    0.0760991
C -4.08599   0.167768   0.619462   0.272598   0.966615   0.272192 
C -4.50549  -1.1336     0.58721    0.769781  -0.892811  -0.513199 
N -5.82699  -1.45927    0.912462  -1.04788   -0.804331   0.35007  
O -6.59538  -0.601971   1.29319    0.108669   0.434353  -0.0529774
O -6.14126  -2.63475    0.832827  -0.0517939 -0.103457  -0.0854329
C -3.60251  -2.17485    0.267953  -0.653484   1.662      0.498922 
C -2.30672  -1.80735    0.0631298  0.64049   -1.42671   -0.0451395
C  2.91676  -0.492762   0.925007   1.07526   -1.06355    1.40555  
C  4.2583   -0.318224   0.681253   1.55225    1.53112    0.692903 
H  6.08247   2.41897    1.13504    0.450865  -0.571436   0.0384068
H  6.43418   2.87123   -0.444265   0.205965   2.06041   -1.13194  
H  7.76353   2.1299     0.461029  -1.17197   -0.698523  -0.26753  
H  7.46251   0.0897221 -1.95243   -0.700249   0.349003   0.976795 
H  5.8147    0.626463  -2.38613   -0.479223  -1.13252   -0.683061 
H  6.90483   1.78485   -2.08898    0.853836   0.300042   0.0531466
H  4.03097   1.5131    -2.06443   -0.253981   0.88624    0.132025 
H  1.60352   1.29222   -1.56276    0.538338   0.0309556  0.236085 
H  0.487426 -0.43866    1.75624    0.13981   -0.292252   0.164331 
H -0.265891  0.0817416 -1.15447    0.315423  -0.0912747 -0.56157  
H -2.39628   1.52416    0.440322  -0.470757  -0.673438  -0.0992024
H -4.76778   0.940992   0.933094  -0.162961   0.0503849 -0.0910831
H -3.9413   -3.17129    0.290438  -0.203143  -0.845734  -0.0662002
H -1.58101  -2.60825   -0.0385588  0.0375004  0.114743  -0.256424 
H  2.68601  -1.16244    1.77971   -0.0888524  0.415605  -0.708238 
H  5.02685  -0.673652   1.38538   -0.541408  -0.223074  -0.464365 
36
Energy=-231.535415663 Properties=species:S:1:pos:R:3:forces:R:3
C  4.88407   -0.89932  -4.02445  -0.520346   0.139023  -0.273008 
N  3.81997    0.116386 -4.12208   0.630362  -0.303142  -2.14223  
C  4.326      1.25884  -4.84582   1.41359    0.834256  -0.275936 
C  3.02097    0.422128 -3.03612  -1.08584    0.582705   1.75245  
C  3.42882    1.31863  -2.01937  -0.819023   0.722493  -0.856781 
C  2.6588     1.54194  -0.90372  -0.615379   0.587885   0.870405 
C  1.41678    0.895756 -0.688112  1.35484   -2.038      1.50889  
C  0.914514   0.656753  0.728911 -1.79211    0.151077  -0.910248 
C  0.296073  -0.420715  1.31743   0.914915   0.951016  -1.90901  
C -0.525913  -0.528981  2.50956   0.599735   1.19882    0.102776 
C -0.469588  -1.54085   3.44043   0.864878  -1.25054   -0.376623 
C -1.26094   -1.50768   4.56991   0.0984656 -0.927103  -0.245374 
C -2.11449   -0.461292  4.78696   0.0739117  0.785682  -1.2076   
N -2.97647   -0.473731  5.88949  -0.962341   0.655236   1.66478  
O -3.86211   -1.29626   5.98671   0.32111   -0.327018  -0.41918  
O -2.8075     0.410058  6.71242   0.104602   0.0918012 -0.0980886
C -2.18404    0.614757  3.87111   0.26337   -1.74117    0.900075 
C -1.40913    0.508002  2.75568  -0.526048   1.31724   -0.691051 
C  0.995973   0.11083  -1.73788  -1.57511   -1.09136   -0.445281 
C  1.7067    -0.065836 -2.90117   1.6221    -1.12196   -0.78548  
H  5.24013   -1.16925  -5.03536   0.0924795  0.616443   0.423528 
H  4.27764   -1.70772  -3.76803  -0.487969  -1.99731    0.968591 
H  5.74599   -0.832664 -3.30485  -0.778306   0.653295  -0.549291 
H  3.69918    2.03906  -5.3438   -0.148059  -1.15696    0.741301 
H  4.99316    1.72675  -4.15235   0.473719   1.4894     0.657633 
H  5.08597    0.927898 -5.55654  -0.59298   -0.337955  -0.675985 
H  4.19059    2.03206  -2.29014   0.59035   -0.310852   0.562938 
H  2.96507    2.26968  -0.137326  0.129181  -0.416449  -0.394842 
H  0.804709   1.64402   1.12448   0.144583   0.28485    1.15088  
H  0.29841   -1.34509   0.779014  0.446152  -0.55055   -0.376895 
H  0.185434  -2.40625   3.21803  -0.407305   0.593082   0.423065 
H -1.27075   -2.3524    5.23881   0.0810093 -0.0197588  0.156212 
H -2.87883    1.38725   4.04049  -0.502127   0.732482   0.0603682
H -1.56159    1.25265   1.98063   0.266847   0.0589216  0.0888241
H  0.0303358 -0.435317 -1.69923   0.57961    0.497071   0.249919 
H  1.41882   -0.822689 -3.64756  -0.252867   0.647337   0.350272 
36
Energy=-231.397223355 Properties=species:S:1:pos:R:3:forces:R:3
C  3.67543  -4.64846    1.83615   0.623787   0.544196  -0.492888 
N  4.11682  -3.25255    2.00503   1.76425   -0.853997   0.391222 
C  4.78172  -3.12753    3.28081   0.357951  -0.74508    1.35672  
C  3.30535  -2.17975    1.68597  -1.42363    1.5173    -0.34997  
C  2.31571  -1.6848     2.56885   1.1309     0.863055   0.150497 
C  1.45991  -0.675472   2.19957  -0.980311   1.14006   -0.161463 
C  1.50045  -0.0657578  0.921583 -1.87586   -1.31501   -1.81824  
C  0.321515  0.499475   0.104347  2.10427    2.03005    0.571205 
C  0.470909  1.10369   -1.12137   0.41186   -0.942466   1.66094  
C -0.363753  2.05849   -1.82786  -0.854464  -0.427142   0.75557  
C -0.789284  1.94029   -3.13113   0.68709   -1.04813   -0.804221 
C -1.63633   2.87697   -3.6863    0.356071  -0.205513  -0.724759 
C -2.0735    3.94047   -2.94573   0.426265  -0.254286   1.80596  
N -2.87869   4.93986   -3.50406  -0.989535   1.34841   -1.48637  
O -4.08662   4.84045   -3.4673    0.0306555 -0.295087   0.380182 
O -2.31208   5.85801   -4.07223   0.19322   -0.200375   0.306566 
C -1.68465   4.08618   -1.5933   -0.0188537 -0.478035  -1.9823   
C -0.816549  3.15311   -1.11179   0.291858   0.565179   1.45465  
C  2.53655  -0.492788   0.121988  1.37474    0.1471    -1.39851  
C  3.45794  -1.44182    0.496103  0.248785  -2.0594     0.035092 
H  4.51882  -5.2512     1.45279  -0.0486637  0.158507   0.733362 
H  3.07913  -4.51888    0.99077  -1.57665   -0.38998   -1.45616  
H  3.10186  -5.22001    2.61687   0.661396   0.986924  -0.174573 
H  5.17858  -2.17518    3.71113  -0.580554  -0.516184  -1.13903  
H  4.08115  -3.56218    3.96288  -0.839229   0.258959   1.5346   
H  5.55367  -3.89342    3.37935   0.6998     0.277285  -0.663629 
H  2.45655  -1.90529    3.61486  -0.67375   -0.500682   0.0709938
H  0.719555 -0.270398   2.90566   0.302675  -0.434631  -0.200679 
H -0.502479  0.736356   0.743218 -0.70926   -0.127134  -0.109185 
H  1.39964   0.959295  -1.63223   0.34032   -0.26942   -0.320166 
H -0.378792  1.10395   -3.73068  -0.533999   0.589955   0.29363  
H -1.88338   2.81787   -4.73346  -0.160686  -0.0765624 -0.0778916
H -2.00169   4.93535   -1.05798  -0.228866   0.625324   0.589224 
H -0.399778  3.33485   -0.126038 -0.163039  -0.259462   0.06712  
H  2.68768  -0.078806  -0.896836 -0.144247  -0.284544   0.869817 
H  4.17142  -1.87299   -0.223506 -0.204308   0.630813   0.332687 
36
Energy=-231.406902681 Properties=species:S:1:pos:R:3:forces:R:3
C  2.0522     -2.26046   -4.98293    0.350264   1.12686    0.7323   
N  2.49667    -2.82557   -3.70104    2.6717    -0.200562  -1.09066  
C  2.491      -4.26806   -3.76078   -0.955177  -0.912673  -0.8375   
C  2.1375     -2.28003   -2.48262   -0.466224   0.723607   1.52485  
C  0.941957   -2.63447   -1.81262    1.02923   -0.779007   0.59551  
C  0.558696   -2.01698   -0.64673   -0.373139   0.203779   1.1688   
C  1.31969    -0.988684  -0.0383327 -1.49139    2.12337   -1.28731  
C  0.651959    0.0974069  0.803624   1.8276    -0.157229   0.845117 
C  0.96432     1.42611    0.967136   0.191643  -2.81031   -1.10521  
C  0.612101    2.33003    2.04445   -0.715331  -0.323249   0.460173 
C -0.590733    2.99387    2.1224    -0.879556  -0.154274  -1.05831  
C -0.890141    3.78993    3.20856   -0.507798   0.372776  -0.484934 
C  0.00524786  3.92896    4.23303    1.44488   -0.715685  -0.581421 
N -0.256664    4.80963    5.28897   -0.58671    0.688127   2.02977  
O  0.244227    5.91298    5.33442    0.181542  -0.214242  -0.55961  
O -0.974804    4.3772     6.17448   -0.124296  -0.0645092 -0.153731 
C  1.24182     3.24209    4.20846   -1.70864    1.04937   -0.570521 
C  1.49871     2.50288    3.09327    1.50476   -0.517433  -0.0327634
C  2.52575    -0.736533  -0.65236    1.6069     1.09643    0.221238 
C  2.97295    -1.39613   -1.77242   -0.222644   0.117262  -2.02336  
H  1.79246    -1.19206   -4.87052    0.698383  -0.250889   0.011447 
H  1.12093    -2.71548   -5.0957    -1.93858   -0.842309  -1.11149  
H  2.66558    -2.42411   -5.91146   -0.0880476  0.0596564  1.37318  
H  3.23678    -4.93756   -3.2656    -0.25298    1.33849   -0.129452 
H  1.50436    -4.54269   -3.45079   -0.798882  -0.974836   0.965856 
H  2.3929     -4.57943   -4.80271    0.876286   0.052948  -0.262092 
H  0.514891   -3.58977   -2.07263   -0.767558   0.346861  -0.28531  
H -0.352121   -2.3258    -0.112108   0.290885   0.10047   -0.506549 
H  0.110619   -0.441666   1.55168   -0.923922   0.36595    0.486499 
H  1.65342     1.85955    0.273122   0.345063   0.144395  -0.509122 
H -1.27761     2.91377    1.25683    0.309624   0.0779697  0.79698  
H -1.79569     4.37393    3.20784   -0.158153  -0.0224494  0.0788028
H  1.93016     3.3987     4.98937    0.652969  -0.0113653  0.59548  
H  2.49862     2.09098    2.99864   -0.13836   -0.293196   0.0397118
H  3.22207     0.034704  -0.261781  -0.643104  -0.481321  -0.0148748
H  3.86297    -1.05984   -2.32701   -0.241218  -0.262782   0.67851  
36
Energy=-231.491362375 Properties=species:S:1:pos:R:3:forces:R:3
C  5.22829   -3.26554    2.10152  -0.112678   -0.034091  -0.311718 
N  4.35431   -2.3219     2.81974   1.04941    -0.324511   0.163926 
C  4.11202   -2.81358    4.15301  -0.982788   -0.984953   0.319619 
C  3.29336   -1.74713    2.14506  -1.90469     0.775152  -0.696749 
C  2.03973   -2.39031    2.00869  -0.0961832   0.992878   0.9786   
C  1.02632   -1.84289    1.2598   -1.3534      0.450602  -0.890335 
C  1.16059   -0.61143    0.572683  0.974098   -0.200033  -2.42654  
C  0.575264  -0.0790883 -0.74443  -1.31803     1.23323    2.49761  
C  0.444367   1.27958   -0.907701  0.0293378  -1.80833    0.404921 
C -0.434132   1.99452   -1.81098   0.249134   -0.574106  -0.293751 
C -0.52192    1.69682   -3.1516    0.685577   -0.95562   -0.787114 
C -1.40346    2.37239   -3.96987   0.468953   -0.44737   -0.601317 
C -2.21225    3.34988   -3.45902  -0.117412    0.0327719  1.6229   
N -3.06805    4.08693   -4.28533  -0.685336    1.11165   -1.28846  
O -3.9        3.51776   -4.95932   0.0354685  -0.444868   0.0841015
O -2.89803    5.29348   -4.33222   0.0484748  -0.0699591  0.402823 
C -2.17623    3.66887   -2.08118   0.664921   -0.618853  -1.77708  
C -1.25896    2.99698   -1.33067   0.15802     0.790432   1.50985  
C  2.34971    0.0417405  0.806252  1.35317     1.51454    0.321794 
C  3.3487    -0.442746   1.61673   1.70014    -1.30138   -0.0424398
H  5.20268   -4.28355    2.53114  -0.626243    0.0958645 -0.515218 
H  6.13623   -2.88919    2.44939   2.34312     0.285104  -0.0756544
H  5.24527   -3.30946    0.9777   -0.607211    0.368733   1.2146   
H  4.70423   -2.49792    5.04703  -0.0499394   0.237912  -1.25807  
H  3.06949   -2.67161    4.34778  -0.747531    0.941426   0.749092 
H  4.09313   -3.90495    4.1251    0.697178   -0.487411   0.267208 
H  1.80899   -3.14564    2.74273  -0.0441402  -0.677054  -0.57591  
H  0.0422901 -2.33048    1.19119   0.557722   -0.0202296  0.0546577
H -0.0343437 -0.765329  -1.29278  -0.0283149  -0.202     -0.401816 
H  0.951964   1.91119   -0.209284  0.00788884  0.281507   0.374991 
H  0.181381   0.942577  -3.55645  -0.665754    0.53066    0.123204 
H -1.39147    2.19012   -5.03181  -0.134727   -0.0876009 -0.111593 
H -2.77903    4.45323   -1.72123  -0.48214     0.582193   0.43878  
H -1.12205    3.33388   -0.307832 -0.123016   -0.268073   0.0946479
H  2.56955    1.02467    0.33962  -0.221513   -0.823506   0.289868 
H  4.34481    0.025523   1.65268  -0.721581    0.105281   0.140571 
36
Energy=-231.513613493 Properties=species:S:1:pos:R:3:forces:R:3
C  1.77074    4.41038   3.82733    0.539223  -0.200347  -0.290922 
N  2.05521    4.27162   2.38743   -0.38263    1.56552    0.133996 
C  1.63605    5.47818   1.71665   -0.198924   1.72392   -0.0674909
C  1.71685    3.12186   1.69842   -0.59045   -1.98053   -0.951795 
C  0.412287   2.88867   1.20084    0.890977   0.392019  -0.895656 
C  0.0725406  1.7025    0.596616  -0.55377   -1.60988   -0.867    
C  0.989975   0.635642  0.433004   0.64151   -0.165121   1.87348  
C  0.998466  -0.846877  0.231386  -1.75182    0.588746  -3.58459  
C  1.22228   -1.21596  -1.07378   -0.887904   0.0478946  1.63141  
C  0.985397  -2.50786  -1.68604    0.532522   0.187441   0.476031 
C  0.236038  -3.48956  -1.07916   -0.623461  -0.139682   1.29409  
C  0.0503149 -4.71439  -1.6861    -0.350548  -0.0631011  0.876468 
C  0.605845  -4.97266  -2.90891    1.18796    1.06362   -0.708474 
N  0.506223  -6.24339  -3.48753   -0.911077  -1.26463   -0.896684 
O  1.47972   -6.82338  -3.91913    0.359365   0.459701   0.165471 
O -0.622334  -6.69594  -3.57927   -0.166478  -0.103922   0.268397 
C  1.35953   -3.98275  -3.58236   -0.765218  -0.964825   1.46943  
C  1.54216   -2.80784  -2.9173     0.966521   0.863361  -0.991119 
C  2.27536    0.926846  0.830712   2.03144    0.132269   0.123994 
C  2.66267    2.13388   1.36238    0.0624852  1.14362    2.02798  
H  2.32915    5.27058   4.23941   -0.565548  -0.0393736 -0.457782 
H  2.3278     3.59264   4.15597    0.586024  -1.72304    1.39929  
H  0.736361   4.36167   4.26649    0.580253   0.197457  -0.982937 
H  0.92421    5.49428   0.854877   0.675207  -0.519831   0.683634 
H  1.23896    6.06563   2.518     -1.24829    0.698486   0.217908 
H  2.47588    6.13347   1.47687    0.609838  -0.497813  -0.757699 
H -0.19889    3.7618    1.03751   -0.612147  -0.26635    0.615694 
H -0.932746   1.54468   0.177967   0.362349   0.223205   0.363333 
H  0.618768  -1.54371   0.947968   0.161086   0.0782748  0.433039 
H  1.43139   -0.43764  -1.77724    0.379054   0.309142  -0.187403 
H -0.157117  -3.28096  -0.0646005  0.098974  -0.379871  -0.831397 
H -0.460316  -5.50054  -1.15477   -0.170146  -0.0836993 -0.0438163
H  1.81069   -4.22088  -4.50319    0.396359  -0.0743323 -0.783235 
H  2.23581   -2.09859  -3.35803   -0.229916   0.166697  -0.0453452
H  3.09132    0.179956  0.738002  -0.707304   0.38623   -0.0744624
H  3.6562     2.27601   1.8157    -0.345518  -0.151257  -0.635836 
36
Energy=-232.562978324 Properties=species:S:1:pos:R:3:forces:R:3
C  6.03264   2.33519    1.75362   -0.58895    0.135784   0.0749985 
N  5.92984   1.03152    1.07696   -0.0024532  1.16687    0.376587  
C  6.91328   1.00704    0.0282796  0.478636  -0.660234  -1.27804   
C  4.67634   0.534044   0.772956  -1.84229   -0.672403  -0.850219  
C  3.98384   0.886585  -0.410263   0.463839  -1.08791   -0.234088  
C  2.70319   0.4522    -0.652629  -0.745166  -0.11168   -0.433263  
C  1.98731  -0.366807   0.25478    0.731491   1.63674   -0.732657  
C  0.605337 -0.693949   0.0734993 -1.39776    0.259737  -0.694715  
C -0.40823   0.0394474 -0.496215   1.2537    -0.680525   0.836094  
C -1.79367  -0.346395  -0.668828   0.793344  -0.0829125  0.401833  
C -2.18395  -1.66306   -0.756333   0.620092  -1.42556   -0.0274643 
C -3.51433  -1.99833   -0.900383   0.805311  -0.828249  -0.343681  
C -4.4723   -1.02362   -0.953457   0.240936   1.10692    0.183285  
N -5.81194  -1.3641    -1.17195   -1.29964    0.279262  -0.0610244 
O -6.10465  -2.39702   -1.73565    0.38613   -0.390892  -0.0224426 
O -6.64832  -0.556477  -0.804417  -0.101759   0.169784   0.101539  
C -4.11946   0.341575  -0.838342   0.234474  -1.80196   -0.234065  
C -2.78833   0.613739  -0.737867   0.0152757  1.68234   -0.235726  
C  2.71916  -0.779236   1.34542   -0.181917  -1.33839    1.50525   
C  4.02862  -0.427855   1.57223    0.956822   1.78679    0.948181  
H  6.25289   3.16821    1.06142   -0.805687  -0.123818  -0.0605333 
H  6.9499    2.17359    2.22218    1.60643    0.284608   1.56403   
H  5.26919   2.64641    2.51878    0.440884  -0.765948  -1.06931   
H  7.45522   1.94335   -0.253241  -0.707109  -0.537298   0.472563  
H  7.6226    0.247915   0.284327   1.16938   -0.225866   0.714425  
H  6.54429   0.539001  -0.886597  -0.541351   0.47455   -0.310882  
H  4.58924   1.2383    -1.23024   -0.318936   0.835525  -0.00617574
H  2.187     0.698909  -1.59255    0.406519   0.0306822  0.435804  
H  0.427153 -1.66882    0.474899  -0.615114  -0.516204   0.101286  
H -0.209232  1.06712   -0.716811   0.22446    0.401325  -0.281378  
H -1.38831  -2.43392   -0.768791  -0.768831   0.410344   0.0828392 
H -3.79029  -3.02756   -1.06039   -0.136172  -0.108155   0.112713  
H -4.87105   1.07368   -0.923767  -0.554469   0.672424   0.00674966
H -2.4965    1.65778   -0.794987   0.075369  -0.0148186  0.265365  
H  2.27704  -1.43885    2.12109    0.05499    0.354325  -0.702625  
H  4.52928  -0.642205   2.5294    -0.350487  -0.315177  -0.605267  
36
Energy=-232.231374362 Properties=species:S:1:pos:R:3:forces:R:3
C  5.24161  -3.96238   -0.729122  -0.389658    0.549102   0.527441   
N  3.93557  -3.80626   -1.38748    0.762244   -0.334292   0.508841   
C  4.11685  -3.95042   -2.80691   -0.474286    0.0243299 -1.23882    
C  3.08679  -2.79271   -0.983162  -1.25686     1.59106    0.525513   
C  3.15666  -1.48323   -1.51628   -0.893171   -0.581798  -0.512116   
C  2.36437  -0.467357  -1.03903   -0.909243    1.10725    0.191359   
C  1.43338  -0.651339   0.0126655  0.909871   -0.976767  -0.0929617  
C  0.580757  0.2443     0.733076  -0.441681    3.30912   -1.60609    
C  0.262904  1.46159    0.179063   0.705472   -1.67724    0.769082   
C -0.602541  2.50477    0.692728  -0.159636   -0.132151   0.692591   
C -1.97647   2.44135    0.649636  -0.63399    -1.09278   -0.608768   
C -2.74844   3.43703    1.21158   -0.590848   -0.359452  -0.470548   
C -2.15853   4.50579    1.82832    1.71658     0.170867  -0.240967   
N -2.93116   5.56736    2.31365   -1.10542     0.871221   1.33075    
O -2.73552   6.71026    1.95888    0.445896   -0.234818  -0.355512   
O -3.76726   5.27348    3.15115   -0.224989   -0.160649  -0.114023   
C -0.749844  4.59758    1.92147   -1.80494    -0.391816  -0.777215   
C -0.039697  3.60605    1.31432    1.52811     0.487114  -0.000979911
C  1.31165  -1.95398    0.441046  -0.610236   -1.63101    1.04707    
C  2.03167  -3.00522   -0.0747669  2.03937    -0.902571   0.444379   
H  5.90006  -3.08287   -0.849438  -0.415207    0.221235   0.468378   
H  5.66573  -4.66065   -1.37685    1.13604    -1.67158   -0.485694   
H  5.28756  -4.35116    0.325353  -0.608346    0.629178  -1.01802    
H  5.07522  -3.63186   -3.28614   -0.533109    0.0252773  0.628194   
H  3.93441  -4.98178   -3.0259     0.617404   -1.22884   -0.105482   
H  3.29093  -3.54331   -3.3937    -0.00203449  0.835624   0.291982   
H  3.61441  -1.38775   -2.48785    0.701501    0.449111   0.264891   
H  2.39753   0.537771  -1.48557    0.259335   -0.548934   0.0984217  
H  0.216691 -0.0385361  1.6978    -0.306668   -0.21919    0.0770858  
H  0.795643  1.75722   -0.700238   0.116182   -0.0368586 -0.54447    
H -2.43369   1.59752    0.0961657  0.148103    0.631641   0.553304   
H -3.81847   3.41653    1.08636   -0.133568   -0.0286079  0.12235    
H -0.320461  5.45045    2.36464    0.476292    0.634587   0.385811   
H  1.03576   3.74083    1.25373    0.0238999  -0.256743   0.213307   
H  0.602552 -2.23204    1.24856    0.34027     0.423332  -0.616593   
H  2.02616  -3.99966    0.398369  -0.432673    0.506044  -0.352496   
36
Energy=-231.537089387 Properties=species:S:1:pos:R:3:forces:R:3
C  1.38508   -5.40233  -0.607205   0.201346   0.98762    0.128877
N  1.09      -4.77288   0.687836   1.65709   -0.238866   0.841863
C  0.076286  -5.48003   1.43452   -0.881886  -1.31463   -0.418213
C  1.01215   -3.39746   0.803375   0.0267848  2.05282    0.216124
C -0.186988  -2.68095   0.574193   0.0898526 -0.322721   1.35415 
C -0.223903  -1.30798   0.60706   -0.271343   0.922835   0.313719
C  0.922416  -0.516646  0.864725  -0.423948  -0.815362  -2.62191 
C  0.892871   0.905524  0.417338   1.13186    1.11527    0.146284
C  1.44657    1.62361  -0.615873   0.417343  -1.93482    1.30157 
C  1.64186    3.04931  -0.820717  -1.26368   -0.27056    0.850444
C  2.6754     3.65307  -1.49957    1.02226   -1.07509   -0.630111
C  2.73909    5.02628  -1.61498    0.722525  -0.27896   -0.210163
C  1.76894    5.81371  -1.05879   -1.03524   -0.845217   1.05798 
N  1.87921    7.20882  -1.08838   -0.254897   1.85611   -0.757451
O  1.98988    7.85946  -0.0711439 -0.0182169 -0.556      0.267681
O  1.80223    7.72244  -2.19161    0.215278  -0.0926876 -0.143263
C  0.672938   5.23462  -0.376929   1.78314    0.283297  -0.647962
C  0.684284   3.87725  -0.260771  -1.24906    0.119268   1.00859 
C  2.0496    -1.23871   1.18609    1.7697     0.768451   0.435617
C  2.09538   -2.61144   1.24201    0.11828   -1.61047   -1.34731 
H  1.09729   -4.76545  -1.46344    0.567636   0.205112   0.344824
H  0.659366  -6.15079  -0.619935  -0.785091  -1.88524   -0.585616
H  2.39917   -5.85892  -0.775488  -0.77369    0.791197   0.570991
H -0.372436  -5.13445   2.39828    1.06264    0.349337  -0.973313
H -0.699193  -5.62259   0.711147  -1.86164    0.208854  -0.234126
H  0.349179  -6.53161   1.54369    0.778367  -0.0124296  0.711061
H -1.10346   -3.23931   0.678608  -0.232755   0.0230039 -0.821994
H -1.16805   -0.76065   0.466397   0.375002  -0.457639  -0.107223
H  0.486295   1.39377   1.27731   -0.517713   1.14973    0.133268
H  1.9909     1.07906  -1.35852    0.14232   -0.678086  -0.385713
H  3.4803     3.00136  -1.89305   -0.503974   0.634051   0.115877
H  3.60285    5.48349  -2.0688     0.0187172  0.0573371 -0.158056
H -0.038005   5.86415   0.0774038 -0.683664   0.426592   0.380034
H -0.0706181  3.43462   0.381599  -0.0939527 -0.069922  -0.309945
H  3.00896   -0.734512  1.42614   -0.773574  -0.0300253 -0.179447
H  3.04693   -3.15644   1.34361   -0.475817   0.537841   0.352863
36
Energy=-232.892376697 Properties=species:S:1:pos:R:3:forces:R:3
C  1.66822  -5.01597    0.820321  -0.82737      0.526343  -0.397972  
N  0.897855 -4.11317    1.69233    0.000992462 -2.03537   -0.578569  
C  1.06427  -4.26864    3.10584   -0.00628305   0.264916   0.533413  
C  0.3788   -2.97847    1.14532    0.0619542    1.8319    -0.364548  
C -1.0031   -2.72632    1.07862    0.821598     0.165985   0.794443  
C -1.50669  -1.56915    0.570193  -0.758961     0.243443  -0.36165   
C -0.677836 -0.584192   0.0416858 -0.503932    -0.117466   0.816162  
C -1.21158   0.681662  -0.327018  -0.210937     0.915802  -0.858419  
C -2.49365   1.03483   -0.562653  -0.662937    -1.02835    0.184938  
C -2.89775   2.33339   -1.04283   -0.799955    -0.442099   0.316227  
C -1.96846   3.32825   -1.3639    -1.58985      0.493873  -0.307795  
C -2.41827   4.525     -1.88024    0.173201     0.556961   0.349846  
C -3.79438   4.84751   -1.92721    1.24509     -0.624241  -0.104152  
N -4.20314   6.15413   -2.28386    1.53443      0.757406  -0.810589  
O -3.3838    6.89851   -2.81114    0.351151    -0.516118   0.0760621 
O -5.31123   6.52863   -2.05297   -1.87344     -0.166334   0.58597   
C -4.69985   3.85369   -1.62362    0.234027    -1.14441    0.486009  
C -4.27721   2.59414   -1.19707    0.573856     0.911072  -0.494082  
C  0.678889 -0.815119   0.141501   1.37017      0.319518  -0.296039  
C  1.24073  -1.94714    0.689764  -0.790989    -0.961986  -0.882801  
H  1.89112  -4.52726   -0.152751   0.0382572   -0.0519836  0.687017  
H  0.934585 -5.80049    0.569567   0.685362    -0.387108   0.0832324 
H  2.59994  -5.40546    1.25795   -0.515781     0.166864   0.00180555
H  0.893387 -5.25927    3.60542    0.00593625   0.57537   -1.02317   
H  2.08876  -3.96457    3.20804    0.951132    -0.129669   1.17005   
H  0.459235 -3.53052    3.63805   -0.124928    -0.104514  -0.14027   
H -1.66238  -3.33347    1.63116   -0.584847    -1.04208    0.186224  
H -2.58014  -1.39307    0.549333   0.235269    -0.217294   0.131356  
H -0.503868  1.48349   -0.52027    0.316975    -0.41598    0.171901  
H -3.32349   0.290092  -0.42439    0.855094     0.827535  -0.147891  
H -0.958638  3.1306    -1.15787    1.01366      0.173467  -0.217849  
H -1.69229   5.28175   -2.16393   -0.214383    -0.0129301  0.0490964 
H -5.73874   4.01312   -1.71212   -0.894383     0.389525  -0.0649251 
H -5.0179    1.8361    -1.01585    0.0524847   -0.108107   0.110156  
H  1.35621  -0.0592959 -0.233108   0.0469122    0.169208   0.0165393 
H  2.30733  -2.13785    0.611252  -0.208583     0.216856   0.300271  
36
Energy=-231.774723005 Properties=species:S:1:pos:R:3:forces:R:3
C -5.06983  -4.19386  -0.173883  -1.30259    0.177012  -0.860642  
N -5.03462  -2.93362  -0.939171  -0.588788  -2.14272    0.779688  
C -6.25348  -2.36301  -1.4378     0.0476876 -0.313474  -0.696172  
C -3.93283  -2.15958  -0.731576   1.42487    2.01408    0.957967  
C -3.00541  -1.86402  -1.74658   -1.18314    0.154974   0.755162  
C -1.93314  -1.05314  -1.53721    1.80947    1.07748    0.154073  
C -1.66752  -0.505238 -0.285922  -1.39426    1.45609    1.23634   
C -0.854382  0.632651  0.239424   3.03176   -0.658103  -1.82982   
C  0.486355  0.471091  0.256051  -0.466944  -1.36426   -1.15623   
C  1.45834   1.53366   0.408859   0.279066   0.570525   1.95953   
C  2.16717   2.18364  -0.606781  -0.235596  -0.0557112  1.52391   
C  2.99854   3.23352  -0.278588   0.719128   0.106777   0.091068  
C  3.29664   3.55769   1.06527   -0.882178  -0.486965  -1.62802   
N  4.303     4.5196    1.32013    1.01284   -0.194312   1.95307   
O  5.09058   4.28043   2.22894   -0.458615  -0.567437  -0.0867293 
O  4.36199   5.54352   0.712241  -0.475031   0.953605  -1.45712   
C  2.58002   2.9213    2.05583   -0.440611  -0.73412   -0.116498  
C  1.65206   1.92446   1.75215    0.656789   0.970732  -0.838742  
C -2.59764  -0.764513  0.699805  -1.12305   -0.638588   1.09881   
C -3.72386  -1.5389    0.527466   0.577284  -1.347     -0.599746  
H -4.59161  -5.02495  -0.736013   0.19148    0.591784   0.238991  
H -6.14911  -4.41531  -0.225781   0.387436  -0.403367   0.801637  
H -4.67264  -4.16779   0.852215  -0.259653   0.164581  -0.412276  
H -6.9347   -1.6853   -0.85747    0.932701  -0.457974   0.237796  
H -5.83957  -1.84922  -2.28468   -0.580619   0.899569  -0.698755  
H -6.86683  -3.1782   -1.82946   -0.105681   0.0646871  0.044939  
H -3.25256  -2.08248  -2.74646   -0.0979037 -0.765741  -0.892729  
H -1.24265  -0.826163 -2.3468    -0.183815  -0.0389824 -0.00521064
H -1.1654    1.65399   0.442535  -0.758259  -0.531165  -0.177454  
H  0.939399 -0.542594  0.0840714 -0.556316   0.927581  -0.0675661 
H  2.06256   1.81226  -1.58268   -0.137964  -0.025495  -1.10348   
H  3.51893   3.76089  -1.07311   -0.0160714 -0.045494   0.180303  
H  2.70603   3.1742    3.07205    0.345968   0.318028   0.866991  
H  1.08335   1.48838   2.55371   -0.0398085 -0.143496  -0.0643415 
H -2.44034  -0.33253   1.67909   -0.0431658  0.114482   0.0617642 
H -4.3419   -1.82543   1.37368   -0.0864303  0.352429  -0.250494  
36
Energy=-231.77276867 Properties=species:S:1:pos:R:3:forces:R:3
C -2.24841   3.90863   -4.17656  -0.76551    -1.0002    -1.75379  
N -2.8411    2.61756   -3.77538  -1.06833     2.37428    1.25397  
C -3.75526   1.92804   -4.6349    0.0154605  -0.144506  -0.230956 
C -2.2272    1.99506   -2.73049   1.12796    -1.49367    1.067    
C -2.8536    1.79283   -1.48774  -0.00130349 -0.382038  -1.01798  
C -2.24537   1.1301    -0.466964 -0.395981    0.371414   0.289542 
C -0.943075  0.653294  -0.581592 -2.82338    -0.908396   0.668906 
C -0.680422 -0.262736   0.519938  2.63163    -0.384282   0.858801 
C -1.31068  -1.00416    1.45643  -1.86686     0.781164  -2.18929  
C -0.658949 -1.83572    2.44678   0.791376    0.860313   1.25621  
C -0.435178 -3.21468    2.37737   0.231581    1.30261    0.895967 
C  0.27699  -3.83032    3.38482  -0.100264   -0.471329   0.731209 
C  0.632202 -3.14867    4.57187  -0.566325   -0.0863077 -1.64095  
N  1.17881  -3.86706    5.6613    1.94106    -1.2422    -0.247224 
O  2.19303  -4.52759    5.46508  -0.317482    0.298683  -0.6468   
O  0.659844 -3.84593    6.73446  -1.21433     0.703308   1.04692  
C  0.420769 -1.78757    4.6212   -0.600316    0.387575  -0.594481 
C -0.20463  -1.11304    3.57196   0.483782   -1.25095   -0.05581  
C -0.34267   0.818426  -1.81295   1.45499    -0.399267  -0.0952766
C -0.931545  1.4391    -2.89264  -0.551812    1.39557    0.793451 
H -3.04524   4.58665   -4.55171   0.258968   -0.271297   0.507403 
H -1.71078   3.5907    -5.08565   0.692743    0.918706  -0.0183394
H -1.61635   4.44818   -3.45497  -0.438634   -0.820087  -0.18218  
H -4.71769   2.40558   -4.96022   0.937208    0.146162   0.567854 
H -3.11608   1.75075   -5.479    -0.297849   -0.464084  -1.46318  
H -4.00596   0.950626  -4.21544   0.0342968   0.226547   0.198349 
H -3.89107   1.95191   -1.40453  -0.983461    0.758214   0.035596 
H -2.76197   0.971262   0.477294 -0.0285848   0.11981   -0.296864 
H  0.401419 -0.271504   0.623209  0.495928   -0.587559   0.255204 
H -2.43261  -1.06099    1.47681   0.959441    0.0173797 -0.141339 
H -0.859161 -3.73276    1.56924  -0.0907408  -0.710824  -0.854491 
H  0.481802 -4.89457    3.30989  -0.0165694   0.155938   0.0990364
H  0.732308 -1.21424    5.44992   0.264004    0.3344     0.880159 
H -0.306753 -0.0445135  3.63447  -0.119912    0.0352766 -0.109724 
H  0.659935  0.4357    -1.94957   0.125907   -0.204689  -0.0072098
H -0.360416  1.66713   -3.78816  -0.198687   -0.365671   0.140321 
36
Energy=-231.314365896 Properties=species:S:1:pos:R:3:forces:R:3
C -1.22672  -2.62482   5.10103  -0.0902586 -1.0377    -0.605062 
N -1.96462  -2.94965   3.86799   0.992819  -0.545891   0.211281 
C -3.2169   -3.64537   3.91898  -0.120443  -0.110704   0.88476  
C -1.64789  -2.22786   2.75675  -0.121522   1.89416   -1.70364  
C -1.11304  -2.81139   1.59438  -0.919335   0.425309   0.857256 
C -0.8428   -2.08585   0.475586  0.468929   0.957815  -1.89967  
C -1.03853  -0.708701  0.435555 -2.81844    1.74725   -0.603046 
C -1.41507   0.37017  -0.630024  3.38465   -1.54797   -1.61496  
C -0.40519   1.1543   -1.06505   1.24606    0.210776   1.33331  
C -0.292788  1.93867  -2.27984  -1.66924   -0.380657  -0.63351  
C  0.214302  3.23957  -2.36315  -0.466899  -1.14452   -1.03136  
C  0.206458  3.88597  -3.58104  -0.420016   0.581649  -0.453442 
C -0.459324  3.3486   -4.70703   0.632999  -0.11043    1.84849  
N -0.62113   4.1418   -5.86752   1.63537    0.204799  -1.92045  
O  0.274253  4.11288  -6.70471   0.0519341 -0.444926   0.641745 
O -1.58339   4.82822  -6.02348  -1.44745    0.447515   0.62905  
C -0.940474  2.06015  -4.61693   0.116363  -0.40204    0.761617 
C -0.855179  1.33651  -3.42693   0.553053   1.10931   -0.267198 
C -1.59839  -0.142426  1.56245  -0.268198   0.536825   1.70734  
C -1.93433  -0.838927  2.70252   1.42664   -0.74667    0.465116 
H -0.181169 -2.31522   4.88571  -0.839762   0.0546417 -0.227302 
H -1.12608  -3.62036   5.56511  -0.0804046  0.542981   0.585594 
H -1.70386  -1.87861   5.75435   0.0319884 -0.291567  -0.121671 
H -3.48346  -4.45259   3.18585   0.939136   0.81835    0.337794 
H -3.10582  -4.05196   4.90631  -0.797747  -0.944163   0.5241   
H -4.05984  -2.95086   3.95443  -0.253666   0.166185  -0.199923 
H -1.12689  -3.85937   1.49374   0.464787  -1.05024    0.243309 
H -0.447554 -2.56772  -0.416216 -0.133113  -0.0893298  0.12648  
H -2.26519   0.35164  -1.30683  -0.205152  -0.541881   0.728429 
H  0.524518  1.27978  -0.446762 -0.884126  -0.451232  -0.310019 
H  0.547166  3.68613  -1.47374   0.604478   0.603559   0.698142 
H  0.63507   4.88175  -3.65103  -0.127987  -0.115822  -0.0342104
H -1.38034   1.58011  -5.44676  -0.456758  -0.242801  -0.823773 
H -1.20211   0.318852 -3.41667  -0.0299337 -0.0141288  0.13804  
H -1.7918    0.921972  1.55888  -0.136088   0.0721885  0.0105071
H -2.23694  -0.319951  3.60765  -0.262669  -0.160649  -0.28312  
36
Energy=-230.3636198 Properties=species:S:1:pos:R:3:forces:R:3
C  3.7142    -1.27874    -3.13272   -1.49229    1.11578   -0.0120342 
N  3.27649   -0.735335   -1.83437    0.919207  -0.498932  -1.07953   
C  4.1549     0.142247   -1.11404    1.23259   -0.209718   0.333486  
C  1.94732   -0.736732   -1.53524   -2.2999     0.797592  -0.112948  
C  1.40114   -1.50196    -0.48939    0.69578    0.660178  -0.508621  
C  0.0786385 -1.46006    -0.172573  -0.425015  -0.751732   0.120358  
C -0.820815  -0.687639   -0.90114    0.428675   2.6078     4.279     
C -1.89917   -0.225164    0.21781   -1.51698   -0.939752  -3.23499   
C -2.42731    0.731743    1.01113    2.87196    0.503205  -1.60777   
C -3.81365    0.766561    1.41779   -0.259681  -0.552827   1.79151   
C -4.90821    0.867824    0.552863   0.3711    -0.360853   1.47513   
C -6.18306    0.785042    1.07157   -0.611015   0.772782   0.245503  
C -6.42316    0.782305    2.46522    0.977848   0.0546621 -1.68614   
N -7.75089    0.91356     2.93678   -1.0583    -1.84578    1.27863   
O -8.19913   -0.00579171  3.61303    0.704119  -0.0378066 -0.0514318 
O -8.42048    1.8649      2.67594   -0.0477051  1.45308   -0.858071  
C -5.33713    0.666342    3.30595    0.79233   -0.0410442 -0.303947  
C -4.03419    0.641623    2.80719   -1.09515    0.0276064 -0.741401  
C -0.279001   0.0916903  -1.90268   -0.775743   1.00131   -0.773287  
C  1.05821    0.122115   -2.23235    0.162693  -1.89312   -0.313007  
H  3.63082   -0.474807   -3.8957     0.447961  -0.238845  -0.0150952 
H  2.91015   -1.98707    -3.39417    0.704793  -0.152684   0.0123365 
H  4.72188   -1.71959    -3.17192   -0.580146   0.178331   0.463573  
H  3.81864    1.00266    -0.476257  -0.501971  -1.01108   -0.871079  
H  4.61665   -0.617519   -0.51235    1.18699    0.381533   1.37717   
H  4.92428    0.523356   -1.79002   -0.0938469  0.2031    -0.0743083 
H  2.04784   -1.94655     0.212538   0.81518   -0.844431   0.315753  
H -0.312637  -2.04836     0.654788   0.238194   0.13671   -0.00751945
H -2.60852   -1.00682    -0.0409497 -0.867546  -0.187083   0.576812  
H -1.79287    1.58623     1.3713    -0.579807  -0.756985  -0.398342  
H -4.70726    1.04385    -0.461969  -0.0422388 -0.123903  -1.10827   
H -7.03078    0.826227    0.393445   0.0852032  0.0518686  0.155578  
H -5.4589     0.58502     4.35051   -0.321909   0.0267303  0.927774  
H -3.22095    0.503508    3.49687    0.12694    0.0777969 -0.0702803 
H -0.942964   0.727352   -2.47316   -0.115189   0.265942   0.0923127 
H  1.40486    0.643422   -3.12017   -0.0771367  0.130562   0.383136  
36
Energy=-232.389994656 Properties=species:S:1:pos:R:3:forces:R:3
C -6.45697  -1.55078    1.86373    1.29282     0.410186   0.0336042 
N -5.88727  -1.345      0.521044  -1.57749    -1.9673     0.781691  
C -6.81468  -1.17932   -0.557075  -0.0939357   0.365079  -0.591416  
C -4.5786   -0.982556   0.410661   1.42893     1.2697    -0.113265  
C -3.61177  -1.79343   -0.210165  -0.867175    0.876902  -0.201477  
C -2.3172   -1.40009   -0.353399   1.54522    -0.0375867 -0.0922512 
C -1.865    -0.18483    0.151669  -0.612301    0.900217  -0.395144  
C -0.606489  0.481474  -0.0660472  2.1709     -1.00827   -0.378568  
C  0.566264 -0.187917  -0.0432605  0.238517   -2.08176    0.417267  
C  1.91338   0.28432   -0.303713  -0.894133    1.72306   -0.466348  
C  3.09245  -0.238857   0.237117  -0.441014    1.04882   -1.01253   
C  4.2956    0.359478  -0.0720287  0.487312    0.453413   0.274147  
C  4.36088   1.58816   -0.769142  -0.703767   -1.80201    0.551402  
N  5.614     2.23434   -0.890982   0.46151     2.12331    0.626826  
O  5.78969   3.26007   -0.242559  -0.730944   -0.433972   0.11389   
O  6.45384   1.82754   -1.63302    0.623604   -1.28688   -0.969787  
C  3.19459   2.08468   -1.3104    -0.80829    -0.352376   0.203857  
C  1.97109   1.44609   -1.10474    1.40676    -0.285558   0.200432  
C -2.82128   0.626658   0.727     -0.937525    0.974819   0.712028  
C -4.15267   0.296539   0.854072   0.12945    -1.36299    0.715894  
H -6.13405  -0.726883   2.53627   -0.415996   -0.172099  -0.244619  
H -5.91614  -2.43612    2.23823   -0.697869   -0.0416102  0.219086  
H -7.55218  -1.65133    1.90535    0.69597    -0.0482299 -0.342815  
H -7.60543  -1.94819   -0.766095   0.888075    0.287513   0.682617  
H -7.26059  -0.243756  -0.277115  -1.24859     0.70905   -0.56031   
H -6.27676  -1.00748   -1.49263    0.0680176  -0.167731   0.0736917 
H -3.92593  -2.62259   -0.777947  -0.415134   -1.10882   -0.0949497 
H -1.59511  -2.04034   -0.855787  -0.206367    0.0295758  0.00164042
H -0.49204   1.53876   -0.290005  -0.783878   -0.116634   0.327621  
H  0.590694 -1.28465    0.199576  -0.4249      0.959352  -0.0627506 
H  3.00312  -1.0517     0.894805   0.20929    -0.962341   0.519808  
H  5.21322  -0.0711594  0.318766  -0.107655    0.128547  -0.0488355 
H  3.19331   2.95759   -1.90249    0.189171    0.856829  -0.438182  
H  1.09503   1.84407   -1.58455   -0.00372452 -0.0432397  0.0242971 
H -2.51333   1.59189    1.10628    0.044794    0.11784   -0.0508587 
H -4.82876   0.910744   1.44214    0.0903425   0.0452011 -0.415696  
36
Energy=-230.728424832 Properties=species:S:1:pos:R:3:forces:R:3
C -0.571192   4.54451    3.66339   -0.952736  -0.540787   1.80342   
N -0.88121    3.10381    3.73689    0.565139   1.01682   -1.21126   
C -1.60088    2.52213    4.83421    0.39399    0.375473   1.15604   
C -0.850061   2.44669    2.54383   -0.825878  -1.05503   -2.24147   
C  0.0767536  1.42859    2.25717   -0.766781   0.528288   0.553382  
C  0.0684728  0.749563   1.07819    0.777098  -0.009898  -0.245106  
C -0.834445   1.05917    0.0656    -1.19235   -4.04709    1.91822   
C -0.991222  -0.325059  -0.680332  -0.0828956  2.41399   -2.41734   
C -1.55909   -1.54351   -0.810151  -0.283196   1.04719    2.56281   
C -1.49097   -2.36702   -1.99275   -0.452543  -0.36514   -0.129953  
C -0.436241  -2.25377   -2.90442   -1.2055    -1.08475   -0.288327  
C -0.403949  -3.09002   -4.00023   -0.160146   0.319525  -0.823334  
C -1.49139   -3.93232   -4.32871    1.17768    0.850308   0.878691  
N -1.48312   -4.63604   -5.55614    0.477352   0.903439  -1.53383   
O -1.08501   -4.05405   -6.55925    0.216625   0.416581   0.714677  
O -1.89183   -5.75429   -5.61859   -0.780905  -1.56299    0.674204  
C -2.51667   -4.04694   -3.41472    0.0129431  0.500123   0.929546  
C -2.52966   -3.29099   -2.24195    0.99079   -0.0415818 -0.539278  
C -1.76747    2.03184    0.361155  -1.07025    0.245127  -1.04576   
C -1.8324     2.71538    1.55544    1.82182    0.557417  -0.00995326
H  0.386347   4.77044    4.18056   -0.173475  -0.305234  -0.47828   
H -1.34703    4.93283    4.34447    0.144613   0.896489  -0.505235  
H -0.574623   5.02141    2.67149   -0.191232  -0.612262   0.438439  
H -2.25473    1.6129     4.75739    0.838042   0.926622  -0.851522  
H -0.741998   2.32049    5.44589   -0.0883431 -0.91665    1.56666   
H -2.18098    3.29413    5.34572   -0.274242   0.0385564 -0.0222874 
H  0.647999   1.01953    3.04135    0.895689   0.068998   0.812362  
H  0.785566  -0.0471299  0.891676  -0.111137   0.0686806  0.24546   
H -0.489973   0.0124557 -1.58363    0.263763  -0.605616  -0.806857  
H -2.08965   -2.01936    0.0584446  0.241811   0.646465  -0.848997  
H  0.27294   -1.49987   -2.73139    1.01423    0.396149   0.0585441 
H  0.435655  -3.02579   -4.68662   -0.187202  -0.067604   0.0178642 
H -3.31785   -4.715     -3.57077   -0.678342  -0.590023  -0.373246  
H -3.32614   -3.44745   -1.5368    -0.0427578  0.156409   0.0813042 
H -2.50416    2.28061   -0.391024  -0.240156  -0.156874  -0.0778226 
H -2.49485    3.56759    1.67817   -0.0715314 -0.411124   0.0382458 
36
Energy=-231.578467525 Properties=species:S:1:pos:R:3:forces:R:3
C -0.757754  -4.95419   2.90837    0.998642  -0.428204   -1.92297  
N  0.280267  -3.99534   2.48306   -0.659884  -0.25553     0.795635 
C  1.65397   -4.3886    2.34926    0.518877  -0.793257    0.950871 
C -0.138022  -2.85047   1.87438   -0.828422   1.53718    -1.87026  
C  0.0125268 -1.57849   2.45496    0.364872  -1.11654    -0.719609 
C -0.369081  -0.438968  1.81699   -0.624057   1.91209    -0.790555 
C -0.976437  -0.473334  0.565431   1.09228   -0.7304     -2.32778  
C -1.17292    0.476372 -0.594336  -1.04177    2.56095     2.51772  
C -2.19503    1.35244  -0.485894   0.214739  -0.571532    1.09798  
C -2.33089    2.52766  -1.31422   -1.524     -0.0708688  -0.874911 
C -1.30449    3.44368  -1.56688   -1.3497    -0.270379   -0.618665 
C -1.52673    4.47096  -2.45931   -0.133655   0.826218    0.291159 
C -2.81107    4.7346   -2.98926    1.57435   -0.559133    0.838863 
N -3.01241    5.92523  -3.7273    -1.45622   -0.445692   -1.74392  
O -3.8647     5.89591  -4.60831   -0.181613  -0.476865    0.304787 
O -2.36992    6.90983  -3.52932    1.29242    0.803337    0.941676 
C -3.80953    3.81612  -2.74592    0.0438976 -0.838479    0.534258 
C -3.5894     2.70581  -1.92995    0.803329   0.977208   -0.430886 
C -1.08967   -1.71767  -0.0200663 -0.265317  -1.69388    -0.389852 
C -0.676428  -2.89584   0.562067  -0.76773    0.0356405   1.42504  
H -0.348425  -5.9801    2.78453   -0.149482   0.456055    0.361265 
H -1.49603   -4.85529   2.09488   -0.488777  -0.189893    0.788173 
H -1.19182   -4.85062   3.91444    0.402216   0.389363   -0.427892 
H  2.44563   -3.75882   1.86264   -1.51052   -0.0534906   0.37028  
H  1.84833   -4.49661   3.39952    1.63434   -0.373149    0.689478 
H  1.72059   -5.38678   1.90957    0.0634588 -0.110297   -0.344179 
H  0.633117  -1.47009   3.29858    0.176864  -0.0984257   1.15544  
H -0.222335   0.533352  2.28259    0.109523  -0.152143    0.0173526
H -0.483824   0.719441 -1.39881    0.293921  -0.816425    0.445224 
H -2.99221    1.20314   0.291661   0.859221   0.138497   -0.790742 
H -0.411128   3.32875  -1.0284     1.09454   -0.0744951   0.219797 
H -0.716054   5.15892  -2.68229   -0.19852   -0.00970645  0.0154177
H -4.76719    3.92096  -3.17537   -0.818307   0.357059   -0.425939 
H -4.38378    1.99191  -1.80585    0.0274484 -0.0604592   0.156096 
H -1.53133   -1.78196  -1.00554    0.0583286 -0.00783192 -0.141032 
H -0.920903  -3.85651   0.117654   0.374696   0.203477   -0.097332 
36
Energy=-230.221087149 Properties=species:S:1:pos:R:3:forces:R:3
C -6.61661   0.183261  -2.16539  -0.298431   -0.940443   0.826578  
N -5.80641  -0.810281  -1.4392    0.00691587  1.04508    0.322524  
C -5.95148  -2.21531   -1.69106  -1.11063    -0.322007  -0.437153  
C -4.64612  -0.359453  -0.885427  2.50881     0.662116  -0.00155881
C -4.40264  -0.380596   0.499477 -0.11079    -0.242871  -0.992769  
C -3.22206   0.0312635  1.03588   1.05044     0.367879   1.00438   
C -2.20048   0.543435   0.241829  3.81727    -3.96415   -0.792167  
C -0.616328 -0.0452215  0.510321 -1.88332     3.60198    1.37425   
C  0.560385  0.181402  -0.112528 -1.73324     0.812044  -2.27223   
C  1.832     0.463294   0.523709  0.423964   -2.17776    1.11967   
C  2.60356   1.62532    0.419715 -0.211343   -1.443      0.532408  
C  3.76709   1.72588    1.15268   0.864172   -0.231848  -0.178629  
C  4.29831   0.62547    1.86457  -1.47279     1.1488    -0.851789  
N  5.58197   0.739842   2.4489    1.99757    -0.470448  -0.816268  
O  6.55972   0.635439   1.71641  -0.862702    0.123791  -0.357316  
O  5.71079   0.885809   3.62514  -0.648222    0.233555   1.55178   
C  3.52128  -0.50779    1.97268  -0.733667   -0.0201701 -0.31768   
C  2.28755  -0.604517   1.32804   0.890888    1.15305    0.341059  
C -2.42493   0.528984  -1.11957  -0.00161065  0.505028  -1.49566   
C -3.58225   0.0789948 -1.71612  -1.08295     1.3063     0.799594  
H -6.64789   1.15887   -1.63379   0.509761   -0.69353   -0.232247  
H -7.63071  -0.230596  -2.0354    0.0551278   0.298253  -0.719029  
H -6.33721   0.346679  -3.21732  -0.170866   -0.191517   0.226313  
H -5.34547  -3.00631   -1.17415  -0.248531    1.54452   -0.105674  
H -6.98403  -2.28174   -1.40483  -0.899005   -1.41204    0.107573  
H -5.90501  -2.42264   -2.76297   0.266845   -0.150371  -0.255266  
H -5.04701  -0.930157   1.12506  -1.03794    -0.103744   0.589461  
H -3.0545   -0.0148423  2.1099   -0.0888056  -0.220372  -0.119001  
H -0.526222 -0.0925145  1.59234   0.00045525 -0.22172    0.163115  
H  0.610447  0.229726  -1.23393  -0.29956     0.383403   0.920569  
H  2.27734   2.3633    -0.251265 -0.25253     1.01663   -0.409317  
H  4.345     2.64423    1.09918  -0.0492549  -0.174544   0.00164548
H  3.83244  -1.33242    2.55209   0.504097   -0.691269   0.490175  
H  1.6955   -1.48936    1.47847  -0.0573365  -0.0108207 -0.159536  
H -1.64246   0.893327  -1.77176   0.183871   -0.172757  -0.0375027 
H -3.75862   0.224666  -2.77811   0.173334   -0.347056   0.179715  
36
Energy=-231.21544162 Properties=species:S:1:pos:R:3:forces:R:3
C  2.0116     4.63067   1.31303   -0.206052  -1.76904   -0.394011 
N  0.924729   4.40734   0.343385   1.66798    1.37274    0.759401 
C  0.920204   5.18857  -0.861026  -0.227499   1.08131   -0.114484 
C  0.227985   3.23753   0.390917  -0.346745  -2.36951   -0.460264 
C -1.14106    3.17683   0.70669    1.11894    0.175551  -0.632082 
C -1.83532    2.00673   0.707041  -1.32892   -1.63303   -0.0456558
C -1.21387    0.790925  0.438559   0.314831  -1.87961   -3.6656   
C -1.61533   -0.548665 -0.364557  -2.00755    1.25017    3.57186  
C -1.52968   -1.72422   0.294744   0.744953   0.392759   0.580231 
C -2.32868   -2.88036  -0.0308143  1.21448   -0.83805    0.0956673
C -3.48702   -2.80679  -0.811358   0.521668  -1.38168    0.417293 
C -4.14368   -3.97129  -1.14883   -0.644786  -0.011261   0.280008 
C -3.78934   -5.21854  -0.584275  -0.306659   1.61096   -0.784389 
N -4.63362   -6.33005  -0.818301   1.18716   -1.70275    0.787663 
O -4.32696   -7.38497  -0.273757   0.335289   0.288904   0.301984 
O -5.58126   -6.26571  -1.53891   -1.19365    0.95661   -1.02758  
C -2.63727   -5.28052   0.169802   0.650139   0.833336   0.419699 
C -1.88876   -4.13542   0.444579  -1.01746   -0.253374  -0.709162 
C  0.12022    0.854916  0.0919918  1.83012    0.124535   0.11679  
C  0.856776   2.01742   0.030271  -0.164785   0.672038   1.56027  
H  2.85954    3.95753   1.06151    0.153631   0.472719   0.104423 
H  1.60554    4.21833   2.25201    0.283059   0.624621  -0.0287744
H  2.37797    5.66433   1.40598   -0.608125  -0.505142  -0.182977 
H  0.880949   4.77033  -1.90202    0.0894565 -0.426214   1.17466  
H  0.0309361  5.74961  -0.644416  -0.805092   1.0385    -1.19477  
H  1.75571    5.89209  -0.827512   0.016145  -0.165679  -0.0957978
H -1.70299    4.06704   0.72514   -0.344761   0.970168   0.582623 
H -2.8988     1.99261   0.936245   0.093624   0.163476  -0.121741 
H -2.34353   -0.561904 -1.1712     0.428117   0.838481   0.01483  
H -0.797     -1.85212   1.13689   -0.902863   0.222035  -0.764459 
H -3.83106   -1.85145  -1.07634   -0.520484   0.733569  -0.594516 
H -5.02155   -3.9146   -1.78627    0.0854814 -0.125061   0.141785 
H -2.28299   -6.1963    0.554993   0.079506  -0.924795   0.308327 
H -0.972748  -4.23905   0.998007   0.028228   0.131622   0.0640853
H  0.631237  -0.067097 -0.151143   0.0735901 -0.0154292 -0.133196 
H  1.93405    1.99172  -0.1075    -0.290967   0.0465341 -0.332147 
36
Energy=-233.381006761 Properties=species:S:1:pos:R:3:forces:R:3
C  6.2504    2.03605    1.89691   -0.29005     1.27752    -0.73571   
N  5.88428   0.893827   1.10968    1.43245    -0.274565    0.546482  
C  6.92608   0.353926   0.270322   0.498971    0.816215   -0.0213302 
C  4.56162   0.570759   0.8805    -0.814697    0.199184   -0.0519322 
C  3.6724    1.51101    0.297745   2.19938     0.197806    0.23336   
C  2.40181   1.17364    0.0452875 -1.89282     0.609006   -1.05183   
C  1.89569  -0.0669597  0.390145  -0.50038    -0.410942    0.219821  
C  0.554068 -0.505544   0.136679  -0.254095   -0.00580343  0.349899  
C -0.384707  0.16547   -0.540527  -0.640301    0.701493   -0.530921  
C -1.75317  -0.248711  -0.791263   0.578136   -0.169732    0.189501  
C -2.21003  -1.51135   -0.424191   0.111083   -1.06936     0.667071  
C -3.4818   -1.91238   -0.719133  -0.815001    0.50382    -0.446285  
C -4.34728  -1.03205   -1.40258   -0.249513   -0.964317    0.230698  
N -5.68769  -1.46807   -1.68069   -0.735443   -0.789804    0.0799164 
O -6.05319  -2.58547   -1.30708    0.779254    0.749876   -0.079887  
O -6.44588  -0.721477  -2.27463    0.41778     0.302614    0.00111419
C -3.93368   0.238482  -1.75872   -0.0915958   0.330513   -0.150957  
C -2.64636   0.609048  -1.43872   -0.00524553  0.209276    0.244071  
C  2.71482  -0.938758   1.09117   -0.0795911  -0.744954   -0.298671  
C  4.03789  -0.674364   1.2756     0.640836    0.817305    0.403444  
H  6.43791   1.77245    2.93155    0.175909   -0.159712    0.247832  
H  5.38806   2.71243    1.86844    0.183679    0.214211    0.304128  
H  7.13345   2.6157     1.49853   -0.793594   -0.752444    0.225302  
H  7.95622   0.47641    0.706319  -1.11055    -0.0138874  -0.216212  
H  6.75261  -0.681996   0.108536  -0.100093   -0.895932   -0.256846  
H  6.88121   0.894573  -0.697635   0.358546   -0.303885    0.0854452 
H  4.0767    2.47128   -0.0334742 -0.171735   -0.276003    0.230917  
H  1.72556   1.86032   -0.489714   0.50936    -0.217159    0.347797  
H  0.312556 -1.44024    0.632165  -0.0921699   0.011153   -0.237385  
H -0.157133  1.13623   -0.994985   0.0828366  -0.362379    0.209451  
H -1.62255  -2.23344    0.165442  -0.0122885   0.637277   -0.507953  
H -3.85566  -2.88018   -0.435834  -0.0549061  -0.0916934   0.0264172 
H -4.62215   0.912156  -2.27606    0.283797   -0.263668    0.274379  
H -2.32591   1.62259   -1.56737    0.0747059   0.316844   -0.4259    
H  2.30891  -1.89605    1.39052    0.0408255   0.0186984   0.149461  
H  4.62189  -1.33535    1.89207    0.336508   -0.146574   -0.254694  
36
Energy=-232.628143693 Properties=species:S:1:pos:R:3:forces:R:3
C  6.717     1.36824    0.049857    0.854984   0.176018    0.347174 
N  6.01418   0.285883   0.678868    0.890191   0.694886    0.0554761
C  6.8113   -0.792723   1.21057    -0.0628341 -0.567511   -1.00045  
C  4.66651   0.117175   0.430569   -1.07908    0.0140341  -0.475746 
C  4.18162  -0.0189639 -0.896357    2.31923   -0.0104547   0.982849 
C  2.87765  -0.220176  -1.12248    -2.59625   -0.674213   -1.40348  
C  1.95533  -0.245119  -0.0915142  -0.0268769  0.540434    1.39557  
C  0.520992 -0.484623   0.00368981 -1.29606   -0.129152   -1.67386  
C -0.421841  0.453415  -0.142315    0.501194   0.9317     -0.0437308
C -1.85931   0.304505  -0.290123   -0.245111  -0.84773     0.410888 
C -2.56409  -0.535825   0.567118    0.0887941 -0.647454    0.88611  
C -3.8974   -0.768725   0.384795   -0.97529    0.325081   -0.858636 
C -4.57187  -0.144863  -0.686202   -0.198526  -0.645089    0.614984 
N -5.97981  -0.384416  -0.84267    -1.18643   -0.831813    0.0500087
O -6.44477  -1.48562   -0.537838    0.975868   0.788379   -0.0131573
O -6.69403   0.507138  -1.26698     0.643481   0.154166   -0.0679588
C -3.90749   0.715787  -1.54063    -0.195492   0.224691   -0.128114 
C -2.56488   0.930568  -1.32112     0.369851   0.402778    0.352499 
C  2.39813   0.0324212  1.19276     0.0326859 -0.438164    0.476366 
C  3.72558   0.139889   1.47692     1.16219    0.692424   -0.392652 
H  6.3592    1.60233   -0.946292   -0.217262   0.127211   -0.111331 
H  7.74959   1.00964   -0.0344079   0.0243356  0.475588   -0.225333 
H  6.7494    2.31629    0.66194    -0.27993   -0.766139   -0.378576 
H  7.88804  -0.763003   0.884952   -1.08627    0.0827655   0.136994 
H  6.78233  -0.763588   2.27251     0.118781  -0.189033    1.09844  
H  6.35544  -1.7385     0.851476    0.413596   0.175571    0.290296 
H  4.90794  -0.0613868 -1.7124     -0.307464   0.134669    0.269702 
H  2.49971  -0.419111  -2.13868     0.262507   0.17509     0.415974 
H  0.246866 -1.53057    0.0949964  -0.171666  -0.00765367 -0.101592 
H -0.151073  1.51455   -0.179431    0.395562  -0.34513    -0.327373 
H -2.12995  -1.01032    1.46188     0.196057   0.364607   -0.713282 
H -4.46072  -1.40729    1.04174    -0.0738584 -0.0616172   0.0765667
H -4.44908   1.20091   -2.35721     0.249971  -0.154031    0.375724 
H -2.04106   1.68968   -1.86505     0.162766   0.0407966  -0.529998 
H  1.67173   0.0461136  1.99458     0.0599188  0.121968    0.0527863
H  4.02577   0.434256   2.46749     0.276453  -0.327674    0.156864 
36
Energy=-232.923903256 Properties=species:S:1:pos:R:3:forces:R:3
C  0.17633  -3.35198   -4.65312  -0.0245604  0.0697509 -1.09615  
N -0.308369 -2.11447   -4.11125  -0.861217  -0.373423  -0.0159596
C -0.925507 -1.1816    -5.02259  -0.659724  -1.20591   -0.494991 
C  0.134748 -1.68203   -2.87716   0.626759   0.0870405  1.03228  
C  1.51975  -1.50854   -2.62015  -1.20979   -0.627398  -2.1791   
C  1.9351   -1.05237   -1.43214   1.6195     0.927719   1.57548  
C  1.04886  -0.790716  -0.402437 -0.47088    0.932418  -0.838794 
C  1.4323   -0.0910397  0.807679  0.644124  -0.38583    1.25357  
C  1.69103   1.18524    1.11483  -0.384042  -0.291807  -0.932798 
C  2.05788   1.69555    2.42384   0.085652  -0.0842977  0.187782 
C  1.47478   1.24349    3.60425  -0.627649  -0.978141   0.262878 
C  1.80902   1.79272    4.80917   0.792731   0.887698   0.365553 
C  2.76297   2.8313     4.85893  -0.484993  -0.39738    0.654473 
N  3.11441   3.36846    6.14431   0.700308   0.933337   0.693508 
O  4.08302   4.12676    6.23669  -0.692832  -0.688089  -0.648124 
O  2.44344   3.07935    7.11963  -0.144913  -0.299954  -0.463924 
C  3.38024   3.28609    3.70816   0.292971   0.222608  -0.0217808
C  3.02168   2.70347    2.51279   0.10123   -0.20615   -0.12821  
C -0.28998  -1.09562   -0.594748 -0.16881    0.682652   0.717604 
C -0.764737 -1.46241   -1.81725   0.369426  -1.00535   -0.888411 
H  0.764719 -3.93106   -3.95056  -0.159424   0.107473   0.237471 
H  0.827074 -3.06501   -5.48746   0.266094  -0.519329  -0.329586 
H -0.635412 -4.00841   -5.08283   0.482621   0.666213   0.575279 
H -2.04915  -1.24171   -5.01323   0.755364  -0.0540275 -0.0551039
H -0.641959 -0.186832  -4.77879   0.2217     0.840861   0.186958 
H -0.562729 -1.43328   -6.04058  -0.325293   0.2985     0.354963 
H  2.22271  -1.65413   -3.44472  -0.240302  -0.106711   0.329398 
H  2.99816  -0.825616  -1.24893  -0.489829  -0.159939  -0.179488 
H  1.57461  -0.874088   1.54529   0.0655568  0.306977   0.783029 
H  1.60082   1.97034    0.35576   0.0933707 -0.392979   0.0760076
H  0.771473  0.397108   3.66107   0.302257   0.557015  -0.530256 
H  1.37627   1.45076    5.73245  -0.0415014 -0.0333565  0.0970342
H  4.12701   4.08256    3.76705  -0.272599  -0.386163  -0.0223658
H  3.56746   2.92178    1.61782   0.0420474  0.437397  -0.301518 
H -0.978429 -0.922578   0.221872 -0.0381326 -0.0417862  0.0299089
H -1.79263  -1.76751   -1.90862  -0.165219   0.280362  -0.286626 
36
Energy=-232.937662934 Properties=species:S:1:pos:R:3:forces:R:3
C -1.95815   -2.02849    4.26857   0.772304  -0.933899   -0.645592  
N -2.27842   -1.07621    3.24422  -0.962641  -0.359323    0.869388  
C -3.6912    -0.870303   3.03598   0.122276  -0.351541   -1.28286   
C -1.35466   -0.702196   2.28866   0.86573   -0.224653   -0.659717  
C -0.711227  -1.6733     1.47789  -1.83733   -0.234296    1.5185    
C  0.154209  -1.29588    0.528923  1.7565    -0.345229   -2.08742   
C  0.495655   0.0316713  0.341329  0.105822   0.997735    0.579993  
C  1.40781    0.647918  -0.590522  0.651355  -0.794737   -1.01661   
C  2.62209    0.157692  -0.865056  0.163716  -0.405733   -0.0421783 
C  3.54155    0.645033  -1.8774    0.0624059  0.213293    0.0637879 
C  3.10765    1.26452   -3.04603  -1.00823    0.440872   -0.256691  
C  3.99681    1.66081   -4.00392   1.47634    0.0433852  -0.176087  
C  5.37659    1.44288   -3.80427  -0.737282   0.154324   -0.274396  
N  6.29381    1.89604   -4.81301   1.23893   -0.0676695  -1.68832   
O  6.67369    1.10598   -5.68091  -0.72041    0.324189    1.17298   
O  6.67531    3.05335   -4.80193  -0.526343  -0.338768    0.529386  
C  5.84317    0.853775  -2.64349   0.353506   0.0361251  -0.164931  
C  4.91672    0.473359  -1.69804  -0.230457   0.138984    0.233352  
C -0.0150061  0.972106   1.22295  -0.577151   0.554667   -0.355989  
C -0.97395    0.643668   2.13234  -0.229367  -0.829252    0.993916  
H -2.18476   -1.64371    5.25636  -0.229164   0.108323    0.166634  
H -0.874712  -2.18281    4.20321  -0.108643  -0.117865    0.248353  
H -2.4403    -3.0422     4.14851   0.144844   0.817355   -0.00385596
H -4.30461   -1.81109    3.10622   0.694091   0.575338   -0.111428  
H -4.05833   -0.17757    3.75344  -0.572106   0.655444    0.665722  
H -3.80364   -0.445732   2.01699  -0.22743   -0.199596    0.550305  
H -1.0186    -2.71782    1.57675   0.20091    0.368859    0.0636738 
H  0.591127  -2.02961   -0.168083 -0.210609   0.265825    0.407978  
H  1.05076    1.54362   -1.08823   0.107906  -0.0640842   0.101081  
H  3.00633   -0.714292  -0.324033 -0.310231   0.322133   -0.0528671 
H  2.05791    1.52894   -3.25182   0.486137  -0.504529    0.420247  
H  3.68157    2.14903   -4.90887  -0.0937897  0.0512587  -0.0771686 
H  6.91679    0.704839  -2.49985  -0.466894   0.0858637   0.0314537 
H  5.23387    0.142945  -0.730188  0.260193  -0.414716    0.166371  
H  0.278173   2.00605    1.09736   0.031508  -0.00669598  0.151832  
H -1.28705    1.38093    2.85096  -0.446409   0.0386123  -0.0388341 
36
Energy=-232.659461891 Properties=species:S:1:pos:R:3:forces:R:3
C  6.95415  -0.00634626  0.844718   0.527118   -0.576177  -0.142695  
N  6.0655    0.259789   -0.251269  -0.112752   -0.486033  -0.208078  
C  6.54529   1.15201    -1.2789    -0.403864   -1.08732   -1.02916   
C  4.7115    0.0366378  -0.0989065 -1.17368    -0.0482564  0.583113  
C  3.98988   0.63498     0.966758   2.394       0.282109  -0.679413  
C  2.67026   0.441963    1.08214   -2.17451     0.526768   0.848085  
C  1.97656  -0.382934    0.214682   0.339729    0.846383  -0.658274  
C  0.53338  -0.458735    0.202397  -1.39855    -0.569275   0.865564  
C -0.432197  0.430882   -0.0553043  1.17693     0.881837  -0.237228  
C -1.87641   0.27621    -0.0137461 -0.380658   -0.932965   0.287348  
C -2.49541  -0.157029    1.15539    0.365664   -0.187289   0.953071  
C -3.83629  -0.414368    1.18756   -1.24112     0.0785788 -0.934223  
C -4.60679  -0.23438     0.0191962  0.291727   -0.143977   0.80355   
N -6.01867  -0.490507    0.0913052 -2.01084     0.234191  -0.0849083 
O -6.8042    0.457419    0.169601   1.35892    -0.54042   -0.11129   
O -6.41867  -1.64115     0.0590593  0.732784    0.199152   0.0776328 
C -4.02806   0.21954    -1.15178   -0.402732    0.090514  -0.0634703 
C -2.67455   0.474194   -1.14357    0.489063    0.463667   0.234233  
C  2.696    -1.08653    -0.739159  -0.86287    -0.0651117 -0.460048  
C  4.01799  -0.8402     -0.953845   1.10384     0.0203248  0.815728  
H  7.00826   0.804665    1.56198    0.0102507   0.267154   0.408391  
H  7.93609  -0.105162    0.367266   0.122059   -0.0596379  0.327451  
H  6.75987  -0.972658    1.39516   -0.216412    0.99475   -0.739525  
H  5.743     1.47162    -2.00034    0.619627   -0.534068   0.839045  
H  6.97361   2.02378    -0.847673   0.443229    0.932705   0.337689  
H  7.32393   0.591142   -1.83603   -0.173313    0.487939  -0.080994  
H  4.51598   1.33564     1.62064   -0.150356   -0.376751  -0.137032  
H  2.08174   0.972549    1.84843    0.371985   -0.235599  -0.320052  
H  0.284837 -1.45073     0.565245  -0.750042   -0.210219  -0.248862  
H -0.181289  1.45037    -0.368987   0.380286   -0.308591  -0.0920352 
H -1.98116  -0.26159     2.12432    0.138085    0.0325044 -0.818422  
H -4.33385  -0.740899    2.08337   -0.00911199 -0.023609   0.130872  
H -4.6429    0.366074   -2.04396    0.323756    0.0106567  0.359254  
H -2.20832   0.956145   -1.97835    0.110948   -0.175565  -0.516402  
H  2.15838  -1.75743    -1.39614    0.008841   -0.0742448 -0.00322821
H  4.55951  -1.46099    -1.64622    0.151972    0.285875  -0.305689  
36
Energy=-232.476879778 Properties=species:S:1:pos:R:3:forces:R:3
C  4.23824    1.93507   -4.52636  -0.0863236   0.824991   -0.361024 
N  4.45382    1.88736   -3.10758  -0.136329    0.621054   -0.143371 
C  5.78551    2.16036   -2.62408  -0.0095288   1.13425    -0.815314 
C  3.55519    1.21108   -2.30668  -0.838972   -0.757561    0.346502 
C  3.23134   -0.147175  -2.56097   1.60128     1.4918     -0.988063 
C  2.38781   -0.803536  -1.755    -1.4283     -2.36966     1.35102  
C  1.76174   -0.177925  -0.691597 -0.69432     1.67045     1.71839  
C  0.982017  -0.630101   0.472987 -0.386837   -2.07008    -0.76024  
C -0.0478318 -0.0553642  1.10486   0.129147    1.11582    -0.736192 
C -1.00293   -0.615627   2.04658   0.4115     -0.954544    0.613277 
C -0.582857  -0.998147   3.31739   0.869502    0.0564272   0.619301 
C -1.43128   -1.63704    4.17599  -1.40592    -0.249847    0.121949 
C -2.75502   -1.90986    3.7705    0.60491    -0.0901388   0.708914 
N -3.63272   -2.56334    4.70151  -0.744034   -0.300303    1.30254  
O -3.64859   -2.20052    5.88043   0.601915    0.047252   -1.19602  
O -4.35735   -3.46015    4.30695   0.292614    0.322734   -0.496425 
C -3.21211   -1.52043    2.52488  -0.28673    -0.165876    0.0202408
C -2.32915   -0.873001   1.68934   0.266377    0.628915   -0.121617 
C  1.95807    1.18421   -0.522819  0.46159     0.642927    0.161737 
C  2.88408    1.86283   -1.25523   0.236071    0.290906   -1.24654  
H  4.47856    1.0067    -5.03183  -0.0404859  -0.392564   -0.261921 
H  4.9397     2.70316   -4.87264  -0.246085   -0.0930574  -0.327982 
H  3.20669    2.2693    -4.84051   0.867151   -0.438625    0.670377 
H  5.87511    3.17363   -2.1429   -0.109145   -0.639982   -0.38923  
H  6.07793    1.42598   -1.91374   0.327053   -0.614084    0.619485 
H  6.4635     2.12035   -3.50157  -0.122039    0.0741943   0.659625 
H  3.76568   -0.667032  -3.36066  -0.336053    0.212489    0.215908 
H  2.19816   -1.88157   -1.88518   0.123187    0.475753   -0.0698242
H  1.26025   -1.65535    0.694196 -0.459922   -0.289109    0.345928 
H -0.296122   0.996364   0.923407 -0.00974961 -0.270015   -0.481238 
H  0.410442  -0.767572   3.73501  -0.396374   -0.0961471  -0.731416 
H -1.12791   -1.93206    5.16472   0.0336438  -0.00443741  0.119549 
H -4.24498   -1.72821    2.23248   0.442933    0.14468     0.0982379
H -2.67149   -0.430906   0.776183 -0.170436   -0.198356   -0.474188 
H  1.4423     1.68067    0.288522  0.174936    0.137872   -0.210336 
H  2.95115    2.93182   -1.15155   0.463769    0.101857    0.117959 
36
Energy=-232.631996536 Properties=species:S:1:pos:R:3:forces:R:3
C -2.94548    2.3713     3.47998    -0.169222   -0.557541   1.16107   
N -2.81094    1.50599    2.34337    -1.56056     0.329611  -0.222601  
C -3.95199    0.669779   2.05962     0.86806    -1.09495   -0.00935108
C -1.56962    1.22531    1.80795     1.14263    -0.108456   0.135658  
C -0.539139   0.669047   2.60986    -2.299       0.539565   0.50823   
C  0.648017   0.365768   2.07075     2.48332    -0.973349  -0.0515456 
C  0.93423    0.631918   0.743562   -0.960391   -0.903279  -1.58096   
C  2.05382    0.0799217 -0.0201634   1.65152     0.184697   0.827621  
C  2.21193   -0.712956  -1.08624    -1.68768     0.103282   0.0697923 
C  3.42222   -1.09162   -1.7958      0.894721    0.314955   0.516426  
C  4.45337   -1.73433   -1.11654     0.202772   -0.429268   0.985929  
C  5.6428    -2.00055   -1.73264     0.560121    0.163051  -1.21536   
C  5.82796   -1.62224   -3.07939     0.490902   -0.394732   0.620643  
N  7.08041   -1.94114   -3.707       0.838838   -0.0863978 -1.1852    
O  7.1172    -2.11542   -4.92767    -0.65559     0.294146   1.00497   
O  8.08872   -2.01975   -3.02718    -0.53896     0.0148909  0.353844  
C  4.81517   -1.00559   -3.79084     0.0198847  -0.0803555 -0.346139  
C  3.62802   -0.759355  -3.13743    -0.547598   -0.320137   0.121368  
C -0.0132443  1.30797   -0.00989334 -0.0203702  -0.414786  -0.728575  
C -1.26603    1.54092    0.470431   -0.503087    0.747795   1.1246    
H -2.57365    3.37142    3.28856     0.00195304  0.200256  -0.197254  
H -2.3326     1.92566    4.27226    -0.0455405   0.373946   0.537027  
H -3.99842    2.44023    3.8813      1.02795    -0.173975  -0.770153  
H -4.36756    0.142157   2.96251     0.51017     0.35868   -0.550908  
H -4.72603    1.25818    1.63062    -0.883168    0.434996  -0.425141  
H -3.61238   -0.090603   1.32632    -0.410374    0.29002    0.389442  
H -0.774112   0.399191   3.64293     0.160089    0.20027   -0.344989  
H  1.42517   -0.150413   2.65784    -0.439376    0.227704  -0.18085   
H  2.9173     0.491342   0.492308    0.890595   -0.288845  -0.415602  
H  1.34424   -1.17364   -1.57161    -0.163336    0.426636   0.207394  
H  4.3695    -2.1189    -0.0873239  -0.349796    0.544792  -0.529528  
H  6.4476    -2.50418   -1.22734     0.0897527  -0.0665719  0.0485032 
H  4.97158   -0.731464  -4.83768    -0.105321   -0.153781   0.437708  
H  2.77207   -0.413428  -3.67981    -0.121035    0.498149  -0.239227  
H  0.223298   1.54612   -1.03854    -0.0105962   0.0513322  0.00231323
H -1.94647    2.13733   -0.112043   -0.362274   -0.252353  -0.0591547 
36
Energy=-232.610990967 Properties=species:S:1:pos:R:3:forces:R:3
C  4.72008   3.54515    2.71654     0.374867    0.319004    0.834233  
N  4.82116   2.12662    2.51914     0.251597    0.61438     0.561887  
C  6.11238   1.52719    2.75383     0.109916   -0.209645   -1.29104   
C  3.85894   1.47681    1.772      -0.864577   -0.207289   -0.847986  
C  3.56266   1.89078    0.44715     1.81563     0.613457    1.56769   
C  2.65483   1.22922   -0.280953   -1.63635    -0.796632   -2.28396   
C  1.93727   0.167265   0.240143   -0.262986   -0.326577    1.38413   
C  0.920318 -0.704752  -0.311423   -0.953879    0.276732   -1.72467   
C -0.276194 -0.27517   -0.728539    0.726866    0.738103   -0.345905  
C -1.23529  -1.0218    -1.52852    -0.650358   -0.686274    0.399007  
C -1.58677  -0.71506   -2.84005     0.638176    0.856873   -0.509321  
C -2.57923  -1.40031   -3.48088    -0.935822   -1.0681      0.35531   
C -3.25584  -2.43779   -2.80488     0.106571    0.437747   -0.673053  
N -4.27723  -3.15642   -3.51522    -0.976075   -1.34956    -0.433953  
O -4.23408  -4.38861   -3.55521     0.493366    1.17201     0.480892  
O -5.17856  -2.53825   -4.05419     0.59436     0.377728    0.190342  
C -2.91398  -2.78521   -1.51083    -0.170729   -0.452553   -0.054972  
C -1.90399  -2.07556   -0.899905    0.368919   -0.173593   -0.178135  
C  2.11388  -0.151322   1.57796     0.386651   -0.659808    0.136468  
C  3.09746   0.428004   2.32053     0.455308    1.23297     0.387819  
H  4.56381   4.10367    1.8007     -0.191684    0.166665   -0.229188  
H  5.69682   3.82841    3.12603    -0.279503    0.356104   -0.014142  
H  3.94476   3.85744    3.47539     0.466402   -0.507338   -0.709013  
H  6.97906   2.20373    2.51414    -0.820613   -0.468909    0.00620784
H  6.18774   1.23578    3.77304     0.296079   -0.375516    1.01442   
H  6.16995   0.629171   2.10459     0.217556    0.393919    0.412318  
H  4.16572   2.68877    0.00579385 -0.320794   -0.229258    0.178705  
H  2.48063   1.48094   -1.3399      0.0935721   0.00158734  0.512463  
H  1.20425  -1.74502   -0.43272    -0.0566494   0.0485421  -0.0952978 
H -0.586598  0.761713  -0.557578    0.394407   -0.193526   -0.169532  
H -1.06807   0.0343683 -3.45934    -0.116177   -0.21582     0.773101  
H -2.85862  -1.18403   -4.49667     0.00606945  0.0510128  -0.10439   
H -3.43994  -3.60073   -1.00707     0.276493    0.311876   -0.205328  
H -1.51065  -2.3949     0.0433893  -0.223432    0.0237783   0.482714  
H  1.52838  -0.960159   1.99479    -0.0332242   0.0819918   0.109013  
H  3.15186   0.21401    3.37373     0.420051   -0.154082    0.0831721 
36
Energy=-232.739374684 Properties=species:S:1:pos:R:3:forces:R:3
C  3.19102  -5.35532   1.05412   -0.15159   -0.886423    0.537234  
N  2.25249  -4.41962   1.60576    0.355188  -0.113179    0.521387  
C  1.20305  -4.937     2.44987    0.988438  -0.896385    0.266735  
C  2.13286  -3.16369   1.04482    0.116852   0.945449   -0.736845  
C  1.83575  -3.00695  -0.33415    0.165424  -2.04987     1.40576   
C  1.68456  -1.78465  -0.858623  -0.552898   1.71292    -1.8196    
C  1.86633  -0.640385 -0.10245   -1.20235    0.0247843   1.22288   
C  1.45366   0.694412 -0.518131   0.793976   0.603178   -1.22982   
C  0.413952  1.50318  -0.283452  -0.0511937 -0.844799    0.561671  
C  0.241184  2.85678  -0.778927   0.185329   0.00302292 -0.155802  
C  1.31928   3.66809  -1.12129    1.09713   -0.19956    -0.226274  
C  1.12759   4.95668  -1.53117   -1.07607    0.889062   -0.135744  
C -0.183357  5.4723   -1.61295    0.789665   0.115517   -0.00872317
N -0.361995  6.82149  -2.07333    0.165121   1.78525     0.0225681 
O  0.179389  7.74575  -1.46145   -0.155863  -1.32301    -0.216883  
O -1.03865   7.03137  -3.06485   -0.0237473 -0.692653    0.310504  
C -1.2779    4.68529  -1.30511   -0.24964    0.193273   -0.208118  
C -1.04498   3.38919  -0.901645   0.0911447 -0.349584   -0.119022  
C  2.29948  -0.780505  1.2072    -0.497587   0.732197    0.303426  
C  2.36508  -2.00228   1.80503    0.71086   -1.17125    -0.333483  
H  3.52784  -5.09949   0.0560058  0.0569785  0.264493    0.00799681
H  2.63916  -6.30082   0.995719   0.366964  -0.312774   -0.209746  
H  4.09071  -5.54221   1.70996   -0.707582   0.389051   -0.419145  
H  1.54795  -5.13948   3.50169   -0.152078   0.0728661  -0.769101  
H  0.394611 -4.24837   2.48993   -0.606379   0.548187    0.0254813 
H  0.858532 -5.88972   1.99722   -0.103505   0.259067    0.410703  
H  1.63071  -3.90311  -0.925861   0.201807   0.318439    0.171245  
H  1.36393  -1.64915  -1.90453    0.144369  -0.177203    0.487786  
H  2.24308   0.996637 -1.19854   -0.130112   0.8311     -0.356833  
H -0.411088  1.17764   0.360002   0.330956  -0.124957   -0.214511  
H  2.36636   3.32574  -1.14662   -0.739602  -0.142743    0.319149  
H  1.94699   5.59569  -1.80849    0.111064   0.0445366  -0.00981095
H -2.28736   5.09732  -1.387      0.408111  -0.246991   -0.0122522 
H -1.85839   2.70234  -0.787228  -0.407675  -0.0238335   0.350847  
H  2.4741    0.115017  1.78886    0.0435569  0.00563649  0.0205112 
H  2.78102  -2.07818   2.79459   -0.315068  -0.182812    0.235834  
36
Energy=-232.584590656 Properties=species:S:1:pos:R:3:forces:R:3
C  6.71484    2.07524      0.340188    0.0350243   1.02746     -1.00733  
N  5.98725    0.904669    -0.0584097   1.69213    -0.751125     0.401696 
C  6.68218   -0.000883404 -0.940681    0.591701    0.73974     -0.321507 
C  4.6154     0.832603     0.0800892  -0.960369    0.425388     0.0885257
C  3.771      1.80645     -0.514039    2.45372    -0.305336    -0.10979  
C  2.44067    1.70497     -0.405019   -2.43866     0.624005    -0.443773 
C  1.84533    0.694582     0.329056    0.355721   -1.54652     -0.807884 
C  0.430389   0.343577     0.265209   -1.1751      1.09449      0.300186 
C -0.306006  -0.624186    -0.292754    1.60294    -0.359852     0.394336 
C -1.72559   -0.868066    -0.0847043  -0.57365     0.524498    -0.26418  
C -2.26062   -2.02847      0.46751     0.755617   -0.793629     0.441599 
C -3.61112   -2.2253       0.51849    -1.15287     0.706203    -0.434939 
C -4.47753   -1.23566      0.00752781  0.00876882 -0.797101     0.29112  
N -5.89496   -1.45291      0.0961674  -1.34768    -0.846754    -0.138709 
O -6.35324   -2.57024     -0.155442    1.03538     0.761072     0.213197 
O -6.6216    -0.531911     0.425997    0.672689    0.188008    -0.154003 
C -3.97994   -0.0601137   -0.524128   -0.352653    0.258856     0.0597943
C -2.61286    0.104863    -0.552565    0.106804    0.151206     0.419024 
C  2.6637    -0.175377     1.03325    -0.513271   -0.72187     -0.151078 
C  4.01521   -0.168396     0.866537    0.990897    1.01283      0.198263 
H  6.86467    2.12018      1.41288     0.112818   -0.112468     0.300247 
H  6.09618    2.9313       0.0463135   0.299902    0.392189     0.214595 
H  7.7109     2.19942     -0.176467   -1.07479    -0.409009     0.469966 
H  7.78827   -0.0541198   -0.740628   -1.09425     0.196753    -0.0115309
H  6.27695   -0.97819     -0.840369   -0.334692   -0.864808    -0.023506 
H  6.52363    0.363386    -1.97674     0.311161   -0.379983     0.0299727
H  4.22755    2.57311     -1.14575    -0.18643    -0.186867     0.314808 
H  1.77077    2.40024     -0.936921    0.41496    -0.276577     0.200461 
H -0.0441263  1.1402       0.828865   -0.961223   -0.159952     0.170449 
H  0.165548  -1.39856     -0.908129    0.105207    0.193295     0.321706 
H -1.65974   -2.81947      0.944472    0.0617395   0.61743     -0.513954 
H -4.04337   -3.11083      0.949392   -0.0205991  -0.0948604    0.0523218
H -4.66655    0.701641    -0.903304    0.304748   -0.285266     0.200889 
H -2.18603    1.04861     -0.823959    0.03345     0.232288    -0.475851 
H  2.19804   -0.945158     1.63439     0.014566   -0.000748309  0.0461494
H  4.62176   -0.803233     1.48869     0.226286   -0.252972    -0.271274 
36
Energy=-233.806354205 Properties=species:S:1:pos:R:3:forces:R:3
C  1.21483   4.88562   2.93258    0.266166   0.0329459 -0.566485 
N  0.187385  3.89374   2.83844    0.0620215  0.363035   0.2073   
C -0.978853  3.98918   3.6527     0.177568  -0.214925   1.08702  
C  0.422519  2.77769   2.10125   -0.180656  -1.17148   -0.174691 
C  0.921969  2.85959   0.79347    0.191986  -0.616043   0.153058 
C  1.15087   1.71678   0.0577821 -0.0554471  0.0697355 -0.534629 
C  0.845121  0.439856  0.540379   0.0764898  0.298      0.402726 
C  1.02245  -0.793277 -0.181327   0.234997   0.650321   0.13215  
C  1.84818  -0.978031 -1.21893    0.284546   0.348998  -0.649421 
C  2.03256  -2.18811  -1.96518   -0.533399  -0.656316   0.340095 
C  1.32783  -3.37413  -1.65615   -0.133303   0.336731   0.164711 
C  1.43892  -4.49288  -2.4397     0.154866  -0.204897   0.462564 
C  2.34467  -4.48297  -3.49487   -0.191501  -0.366034  -0.297336 
N  2.49721  -5.6592   -4.28252   -0.206588  -0.972476   0.321807 
O  1.73697  -6.59482  -4.05749    0.0349014  0.401736  -0.0415414
O  3.3997   -5.73528  -5.09003    0.179752   0.429674  -0.189159 
C  3.0784   -3.34872  -3.79812   -0.168222  -0.190663  -0.146396 
C  2.90204  -2.21992  -3.0528     0.370221   0.737556  -0.0736643
C  0.366373  0.360079  1.85811   -0.158326   0.465912  -0.0617454
C  0.137521  1.49413   2.62125    0.557789  -0.380166  -1.20332  
H  1.59087   4.91531   3.9547    -0.0295219  0.340418   0.175793 
H  0.89824   5.88658   2.58257    0.0529979 -0.353636   0.291781 
H  2.03418   4.52507   2.29641   -0.0563537  0.388538   0.173372 
H -1.52213   3.05958   3.57967   -0.288633  -0.162826  -0.0445064
H -0.798032  4.16925   4.74521    0.220475  -0.0364759 -0.733116 
H -1.59959   4.7815    3.28225   -0.467608   0.608034  -0.11581  
H  1.14227   3.812     0.357979   0.0290409  0.296265  -0.0810365
H  1.49917   1.82122  -0.969164  -0.0418693 -0.0221963  0.262128 
H  0.461188 -1.59262   0.244794  -0.171894  -0.571734   0.0602912
H  2.41635  -0.143983 -1.63518   -0.147342  -0.0671974  0.342698 
H  0.667142 -3.39445  -0.794971   0.11617    0.0147338 -0.229953 
H  0.912816 -5.40618  -2.1815     0.0386126  0.170904  -0.198291 
H  3.72932  -3.36476  -4.64261    0.355714  -0.0397028 -0.320887 
H  3.45878  -1.32579  -3.32504   -0.125394  -0.122495   0.130875 
H  0.204724 -0.634036  2.24945   -0.144862   0.121465   0.259192 
H -0.169347  1.36029   3.62472   -0.303392   0.0742594  0.694429 
36
Energy=-232.712881752 Properties=species:S:1:pos:R:3:forces:R:3
C  5.53497  -1.53994    3.62991  -0.251371   0.458198    0.659415  
N  4.32694  -2.08438    3.08835  -0.552481  -0.303796    0.347354  
C  3.99609  -3.45944    3.26862  -0.398892  -0.55518    -0.126474  
C  3.60155  -1.32861    2.22411  -0.746147   0.465562   -1.0399    
C  3.23923  -0.0102017  2.53548   0.127098  -0.269658   -0.831962  
C  2.49907   0.741382   1.6484   -1.10175    0.70157    -0.589093  
C  2.02326   0.222254   0.439669 -0.752755  -2.39693    -0.132069  
C  1.06846   0.578084  -0.656726  0.500472   2.36657     1.61193   
C -0.254433  0.445002  -0.814274  0.438099  -0.865261    0.634943  
C -1.0645    1.12939   -1.77911   0.345612   0.298799   -1.07254   
C -0.516023  1.83771   -2.87285   0.291491  -0.276008    0.349169  
C -1.3181    2.39873   -3.83192   0.183366   0.533114    0.197802  
C -2.69734   2.3542    -3.65991   0.042843  -0.00531935 -0.48053   
N -3.52467   2.97607   -4.63771  -0.0966137  1.0522     -0.444206  
O -3.00782   3.79724   -5.38774   0.0724919 -0.505185    0.257951  
O -4.71477   2.73999   -4.65417  -0.100797  -0.372347    0.207691  
C -3.26333   1.70166   -2.57793  -0.0777352  0.0335401  -0.432847  
C -2.45237   1.08527   -1.67061  -0.0793932 -0.498305    0.694805  
C  2.40674  -1.09053    0.121041  0.59513   -0.313482    0.855153  
C  3.15897  -1.86276    0.992047 -0.112324   1.15614    -0.00846038
H  6.26427  -1.38139    2.83619   0.357232  -0.191527    0.0184949 
H  5.95451  -2.14169    4.45849  -0.304449   0.218958   -0.583437  
H  5.252    -0.550065   4.01219   0.520582  -0.120078    0.233195  
H  4.04409  -3.67265    4.32545   0.0278134 -0.24266     0.516153  
H  2.97837  -3.78121    2.92308   0.847876   0.790914    0.128399  
H  4.72586  -4.06036    2.76201   0.438723  -0.835028   -0.342203  
H  3.54543   0.42978    3.46173   0.0526389  0.151836    0.197551  
H  2.20051   1.74697    1.9425    0.0608745 -0.15098    -0.0949718 
H  1.63467   1.29471   -1.20571  -0.181823   0.662529   -1.14061   
H -0.813575 -0.293532  -0.23665   0.259763   0.320589    0.259489  
H  0.562086  1.9205    -2.96965  -0.222803  -0.119747   -0.0103718 
H -0.889328  2.96092   -4.65512  -0.16366   -0.209758    0.0432526 
H -4.32583   1.64936   -2.50398  -0.472394   0.0566862   0.0809299 
H -2.91235   0.546015  -0.84529   0.17094    0.101826   -0.106933  
H  2.09904  -1.45749   -0.847566  0.0757495 -0.364322    0.11612   
H  3.46091  -2.82267    0.665794  0.206599  -0.773453    0.0268137 
36
Energy=-232.982466708 Properties=species:S:1:pos:R:3:forces:R:3
C -2.1787   -4.58946  -1.23723    0.312676   -0.332972    0.785432  
N -2.34108  -3.17137  -1.13057   -0.811841   -0.956571    0.136302  
C -3.59182  -2.56779  -1.45252   -0.660487   -0.290401   -1.03843   
C -1.24463  -2.40262  -0.904515   0.700645    1.09787    -0.11105   
C -0.348765 -2.69755   0.13321    0.254493    0.367879   -0.66779   
C  0.756941 -1.90414   0.351274   0.550741    0.82819     0.679871  
C  1.00948  -0.747657 -0.39417   -1.52588     0.715671   -0.239117  
C  1.92094   0.404914 -0.246229   0.790908   -1.62657     1.15763   
C  2.10357   1.20513   0.811541  -0.853204   -0.302274   -0.107948  
C  3.19287   2.12071   0.98887    0.56537     0.737952   -0.675594  
C  3.91879   2.68245  -0.0864342 -0.537869   -0.393848   -0.058699  
C  4.88724   3.62851   0.125628   0.49254    -0.427562   -0.134521  
C  5.22592   3.95715   1.43374    0.48731    -0.066728   -0.499019  
N  6.29874   4.87021   1.64618   -0.130275    1.36014     0.617193  
O  6.2035    5.59174   2.63325    0.0691796  -0.451373   -0.011419  
O  7.19606   4.98992   0.838194  -0.202675   -0.529027   -0.232907  
C  4.5596    3.39426   2.50892    0.192523    0.473115   -0.129828  
C  3.5481    2.50848   2.27858   -0.631044   -0.323871    0.427244  
C  0.122875 -0.467888 -1.44661   -0.310799   -0.733344   -0.00573392
C -0.990313 -1.25619  -1.69203    1.07578    -0.186668    0.726488  
H -1.80738  -4.8466   -2.22868   -0.193016   -0.304863   -0.271047  
H -3.09444  -5.15609  -0.982278   0.446151    0.413961   -0.219326  
H -1.38749  -4.84333  -0.519176  -0.280099   -0.455291   -0.225605  
H -3.41673  -1.80879  -2.19946   -0.323207    0.422456   -0.3519    
H -4.37032  -3.25741  -1.87332    0.961285    0.260504    0.447466  
H -3.99763  -2.10188  -0.575848  -0.418231    0.333698    0.569509  
H -0.509049 -3.55067   0.759127  -0.00531798 -0.211932    0.180439  
H  1.40741  -2.13967   1.19285   -0.0619422   0.0467168  -0.19614   
H  2.64474   0.320331 -1.02373    0.647979    0.582055   -0.487344  
H  1.34929   1.27124   1.59793    0.227103   -0.452698   -0.091113  
H  3.6906    2.3771   -1.10292   -0.0790684   0.111532    0.205462  
H  5.4558    4.03677  -0.703613  -0.137293    0.0672785   0.193746  
H  4.8163    3.70502   3.49617    0.190708    0.054586    0.443792  
H  3.00982   2.10171   3.132      0.0707762   0.00377998 -0.22516   
H  0.367234  0.383898 -2.06491   -0.318821    0.0224328  -0.118713  
H -1.58486  -1.02212  -2.5351    -0.555101    0.146179   -0.472169  
36
Energy=-232.372211056 Properties=species:S:1:pos:R:3:forces:R:3
C  5.71801   3.51777    -0.576952   0.195524  -0.407808   0.333724  
N  4.98333   2.74102    -1.52842   -0.0923125 -0.151158  -0.0311767 
C  5.05107   3.03796    -2.9212    -0.45093    0.0392624 -0.644173  
C  4.07174   1.84224    -1.07512   -1.13124   -0.802456   0.0177332 
C  4.39906   0.910936   -0.0791416 -0.720857   0.0161791 -0.283548  
C  3.46275   0.00291952  0.366346  -0.568994  -1.19266    0.243062  
C  2.17874  -0.0812994  -0.182408  -1.79541    2.70408   -0.497048  
C  0.899162 -0.75447     0.171724   1.47205   -1.60771    1.00428   
C -0.368749 -0.452496    0.47798    0.846687   1.74904    0.197727  
C -1.4213   -1.29002     0.992373  -0.539223  -1.26214   -0.734444  
C -2.74825  -1.18505     0.515961   0.773035   0.485183  -0.116502  
C -3.69432  -2.12489     0.83147   -0.428762   0.0787251  0.54731   
C -3.35869  -3.13868     1.72223    0.10994    0.402306   0.107968  
N -4.3553   -4.07521     2.11976   -1.34011   -1.35991   -0.536282  
O -4.51749  -5.03968     1.37983    0.377826   0.488292   0.285251  
O -5.05207  -3.87921     3.09364    0.586218   0.385765  -0.00688939
C -2.07768  -3.24488     2.23661   -0.661918  -0.254706  -0.0686217 
C -1.12774  -2.34326     1.85517    0.922261   0.230142  -0.0450463 
C  1.84722   0.867129   -1.16351    0.988897   0.67187   -0.228225  
C  2.76814   1.79649    -1.62072    0.0801201 -0.887074   0.787213  
H  5.29821   4.52196    -0.528275   0.249725   0.358727  -0.0559662 
H  6.80743   3.53735    -0.770468  -0.477016   0.0828716 -0.0363043 
H  5.53437   3.04248     0.395894   0.290193   0.319285  -0.149207  
H  5.92518   2.54928    -3.32342    0.526641  -0.179942  -0.413734  
H  4.18179   2.70561    -3.54777    0.639671   0.194057   0.914277  
H  5.16269   4.09792    -3.04092    0.039546   0.726185  -0.292501  
H  5.3776    0.904771    0.354107   0.25759   -0.0215116  0.10759   
H  3.76563  -0.732567    1.11077   -0.12108    0.212991   0.0202899 
H  1.24668  -1.76088     0.128054  -0.818027  -1.52516    0.494176  
H -0.702292  0.586412    0.511745   0.379157   0.145813  -0.33101   
H -3.01989  -0.357131   -0.131577   0.130867  -0.159351   0.0229101 
H -4.71627  -2.02358     0.480869   0.204326  -0.106732  -0.0326329 
H -1.8457   -4.0621      2.88117    0.136688  -0.27897    0.381938  
H -0.116728 -2.46041     2.23944   -0.181426   0.124983  -0.150406  
H  0.830155  0.843899   -1.52762    0.156896   0.261373  -0.227672  
H  2.43611   2.51798    -2.31947   -0.0365464  0.520147  -0.584064  
36
Energy=-233.120836608 Properties=species:S:1:pos:R:3:forces:R:3
C  3.07959   -5.31034  -0.250918     0.0809516 -1.1682      0.872172 
N  1.88602   -4.81149   0.364927     0.402761   0.125783    0.0999221
C  0.891778  -5.65505   0.941722     0.0459189 -0.55026     0.299933 
C  1.62765   -3.48896   0.196237    -0.95947    1.33415    -0.115523 
C  2.59885   -2.5155    0.471158    -0.476873   0.29356    -0.469566 
C  2.3183    -1.17718   0.298437     0.116207   0.411992    0.410511 
C  1.05544   -0.719534 -0.0922659   -0.125376  -0.771127    0.0500095
C  0.636547   0.657398 -0.185215     1.14023    0.0484198  -0.179173 
C  1.43928    1.71291  -0.000596772 -0.105805  -1.10112     0.864957 
C  1.01758    3.08436  -0.0767348   -0.443843   1.58419     0.059865 
C  0.364912   3.80126   0.952282     0.438723  -1.05385    -0.124984 
C  0.125391   5.14598   0.841566    -0.429176   0.340058   -0.210403 
C  0.440172   5.78513  -0.352695    -0.0917922 -0.192151   -0.0385433
N  0.134056   7.16721  -0.507416    -0.124025   1.56886     0.810652 
O  0.685385   7.94068   0.268331    -0.080683  -0.570079   -0.263645 
O -0.68687    7.53787  -1.32046      0.235871  -0.588586   -0.247677 
C  1.04427    5.1007   -1.39359     -0.22644    0.603339    0.236535 
C  1.34252    3.77852  -1.23969      0.370667  -0.634207   -0.269025 
C  0.0923774 -1.69774  -0.388243     0.402034  -0.2208      0.142311 
C  0.353706  -3.04983  -0.231994     0.77078    1.19915     0.0423907
H  3.93763   -4.73773   0.0996438    0.111415  -0.0375238  -0.344549 
H  3.05396   -5.37662  -1.35528     -0.117018   0.23904     0.407026 
H  3.1721    -6.32142   0.16767      0.441364  -0.00484329 -0.411469 
H  1.19173   -6.6766    0.765362    -0.0787085 -0.442085   -0.0140743
H  0.732709  -5.55456   2.04775      0.393413   0.342435   -0.708827 
H -0.0468637 -5.48182   0.452582    -0.706076  -0.143131   -0.0894962
H  3.57324   -2.80416   0.806572     0.244488  -0.0764963   0.0863138
H  3.08334   -0.447846  0.562296    -0.130013  -0.20564    -0.126515 
H -0.361131   0.761024 -0.544988    -0.529356   0.405009   -0.0240884
H  2.45952    1.58081   0.364602    -0.213099  -0.0519412  -0.236345 
H  0.0672869  3.28342   1.85882      0.131817   0.0115646  -0.162346 
H -0.397382   5.68338   1.6261       0.214066  -0.0367164  -0.103827 
H  1.31219    5.6349   -2.27675      0.0345466  0.174845   -0.463054 
H  1.8495     3.26266  -2.05234     -0.109625   0.00463973  0.228352 
H -0.855715  -1.33861  -0.761983    -0.146324  -0.28911     0.0453748
H -0.396478  -3.73494  -0.526765    -0.481553  -0.549172   -0.0531959
36
Energy=-233.177147571 Properties=species:S:1:pos:R:3:forces:R:3
C  6.56404   1.64757   0.208132   0.995791   -0.0168834 -0.259479  
N  6.08813   0.297765  0.152124  -0.554625    0.606755   0.108919  
C  6.95874  -0.814251 -0.0421044  0.776109    0.225311  -0.92943   
C  4.74072   0.131082  0.12035   -1.08008    -0.875266  -0.382936  
C  3.90319   0.787083  1.03393   -0.318479   -0.218524  -0.477618  
C  2.53793   0.603224  0.990167  -0.444706    0.0312487  0.3309    
C  1.92793  -0.27846   0.091591   0.800099    0.683711  -0.619866  
C  0.508332 -0.486113 -0.063683  -0.0238305   0.247606   0.334063  
C -0.464077  0.434124 -0.0509742  0.0919518   1.02932    1.17443   
C -1.88523   0.210542  0.0305788 -0.445882   -0.150198  -0.747791  
C -2.83162   1.21731   0.329891   0.996889    0.0908557 -0.130561  
C -4.17528   1.00191   0.168402  -0.200186   -0.215486   0.654562  
C -4.60983  -0.267605 -0.196767   0.0343787   0.596521  -0.00150798
N -6.01402  -0.476972 -0.309434  -1.38713    -0.965796   0.499639  
O -6.67788  -0.50286   0.721402   0.672576    0.421012  -0.390492  
O -6.49449  -0.716275 -1.39766    0.379954    0.151733  -0.18846   
C -3.70835  -1.28531  -0.458415  -0.619882    0.170333  -0.183003  
C -2.37096  -1.0338   -0.363851   0.414877   -0.477838  -0.00906598
C  2.76714  -0.916359 -0.836192   0.314666    0.0251383  0.403419  
C  4.14169  -0.739838 -0.818692  -1.18791     0.511221   0.677399  
H  7.2907    1.71626   1.01699    0.0340392   0.436249   0.23544   
H  5.78662   2.43117   0.287257   0.374639   -0.800788   0.0234368 
H  7.11377   1.78058  -0.733235   0.0925905   0.543889  -0.00380006
H  6.42815  -1.56545  -0.606751   0.00493996 -0.349853  -0.0725394 
H  7.90467  -0.598972 -0.605633  -0.782872    0.23697    0.412616  
H  7.22506  -1.22434   0.912471   0.354247   -0.340202   0.647525  
H  4.31632   1.44783   1.76743    0.172123    0.150877   0.192432  
H  1.92308   1.09616   1.74237    0.0730406  -0.0540346 -0.236709  
H  0.305019 -1.52261  -0.204674  -0.466465   -0.556032  -0.132439  
H -0.230207  1.49101   0.0905143  0.382101   -0.230031  -0.0416888 
H -2.48861   2.18865   0.6725     0.031244   -0.12907   -0.152256  
H -4.89577   1.77232   0.423221   0.117453   -0.118823  -0.163505  
H -4.07746  -2.23261  -0.78013   -0.141241   -0.468085  -0.077537  
H -1.67395  -1.83286  -0.60718   -0.212743    0.240765   0.0532881 
H  2.28018  -1.53649  -1.575      0.264493   -0.0970538 -0.106053  
H  4.70892  -1.20509  -1.58081    0.487832   -0.335554  -0.441337  
36
Energy=-232.483070313 Properties=species:S:1:pos:R:3:forces:R:3
C  1.54382    5.82957  -0.125045  0.526159  -0.170071   -0.382174  
N  0.522546   4.8657   -0.40129   0.0629743  0.507865    0.0801392 
C -0.847893   5.25806  -0.415122 -0.43919    0.315035    1.03194   
C  0.863421   3.55284  -0.46838  -0.296914  -1.17389     0.158532  
C  1.94284    3.11894  -1.25133  -0.262625  -0.576126    0.470976  
C  2.27243    1.782    -1.31135   0.347882  -1.28807    -0.571721  
C  1.52612    0.795123 -0.658653 -2.29756   -0.609871    3.2221    
C  1.56408   -0.67328  -0.327247  1.94332    0.987688   -2.94986   
C  1.05329   -1.58785   0.506564  0.0387388  1.1897      1.22405   
C  1.41636   -2.97972   0.582685 -0.204386  -0.503279   -0.369937  
C  1.43944   -3.74719   1.76981  -0.354386   0.849188   -0.0736661 
C  1.58407   -5.10943   1.7341    0.494529   0.0647099   0.208682  
C  1.81666   -5.72528   0.509157 -0.156642  -0.420265    0.125508  
N  2.01451   -7.1348    0.47322   0.313318  -0.657639    0.797476  
O  1.84168   -7.75805   1.51518  -0.128473   0.312679   -0.258291  
O  2.4093    -7.66619  -0.543695 -0.10715    0.256841   -0.405585  
C  1.83894   -4.99485  -0.666775 -0.0366099 -0.28342     0.0826512 
C  1.62042   -3.64911  -0.62155   0.193349   0.292459   -0.646672  
C  0.459852   1.23521   0.142211 -0.414303   1.90203    -0.0567811 
C  0.115184   2.57495   0.226615  0.764466  -0.700421   -0.498791  
H  1.42196    6.20159   0.891691 -0.0463075  0.395615    0.0468344 
H  1.58435    6.65439  -0.861719 -0.145141  -0.260194    0.372311  
H  2.49061    5.27395  -0.155306 -0.0651556  0.44444     0.0168857 
H -1.45671    4.37026  -0.339041 -0.282385  -0.158549   -0.109642  
H -1.16874    5.93849   0.417209  0.550276  -0.396159   -0.439396  
H -1.0632     5.74522  -1.34605  -0.245808   0.46611    -0.594381  
H  2.52979    3.82507  -1.80101   0.145584   0.171642   -0.155709  
H  3.09061    1.4775   -1.96304  -0.0174602  0.0508468   0.189782  
H  2.17449   -0.942925 -1.15805   0.931572  -1.80868    -0.291086  
H  0.426579  -1.28716   1.34831   0.139522   0.110477   -0.0515407 
H  1.31721   -3.25277   2.72853  -0.0608842 -0.00538933 -0.175079  
H  1.62454   -5.68782   2.65139  -0.119155   0.0372666  -0.228784  
H  1.97474   -5.50819  -1.59152   0.134886  -0.235483   -0.402384  
H  1.60521   -3.0939   -1.55699  -0.0509485 -0.0661506   0.267806  
H -0.0638526  0.474198  0.702695 -0.238171   0.571421    0.00132512
H -0.662078   2.84379   0.891923 -0.616919   0.387645    0.364481  
36
Energy=-232.381395449 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76234  -0.240808   1.55659   -0.0011328 -0.795298    0.0283727
N  6.06979   0.205106   0.385969   0.738189   0.16144    -0.0807651
C  6.69792   1.1052    -0.523799  -0.353694   1.0016     -0.0819514
C  4.74601  -0.0725117  0.264285  -1.22236    0.210505   -0.296368 
C  4.25417  -1.37317    0.445432  -0.618396   0.571218   -0.0810763
C  2.908    -1.63809    0.313999  -1.18457   -0.65089    -0.467873 
C  1.98347  -0.657762  -0.0616436 -0.525723   3.83373     0.534909 
C  0.49835  -0.452134  -0.163646   0.855023  -3.17599    -0.387555 
C -0.446803  0.493572  -0.0935983  1.38995    0.517149    1.21591  
C -1.86882   0.271961  -0.13622   -0.781073  -0.0869639  -0.446029 
C -2.80831   0.800514   0.778535   0.999842   0.267471   -0.0771223
C -4.15606   0.705103   0.549683  -0.0797233 -0.500468    0.407348 
C -4.59752  -0.0187045 -0.55262   -0.300601   0.39678     0.153341 
N -6.00096  -0.146659  -0.756341  -0.925695  -0.634903    0.437175 
O -6.72405  -0.200649   0.232707   0.535613   0.329476   -0.20202  
O -6.43079  -0.27929   -1.88328    0.305518   0.0948618  -0.311856 
C -3.70135  -0.581712  -1.44523   -0.503151   0.228012   -0.0613321
C -2.36271  -0.415178  -1.24248    0.485156  -0.419499   -0.30731  
C  2.47586   0.647755  -0.220246   1.76799    0.1491      0.140653 
C  3.82352   0.940969  -0.0835986 -0.603202  -0.896796    0.0303052
H  6.49425   0.383506   2.40827    0.304483   0.185426    0.264947 
H  7.85899  -0.300979   1.42093   -0.639112   0.154946    0.0157917
H  6.36922  -1.24669    1.7559     0.453964   0.13082     0.291635 
H  6.57607   0.716643  -1.52321   -0.0146964 -0.0839082  -0.536981 
H  6.30071   2.15436   -0.537648   0.222734  -0.630849    0.262048 
H  7.74501   1.14789   -0.29559    0.50291    0.100494    0.0779801
H  4.91952  -2.17171    0.700244   0.112409  -0.237819    0.0381576
H  2.56847  -2.66777    0.420332   0.0121099  0.159549    0.132643 
H  0.274709 -1.45656   -0.440504  -1.87212   -0.858295   -0.0609936
H -0.192127  1.5171     0.187931   0.096755  -0.160164    0.139279 
H -2.45754   1.31287    1.66904    0.0365258 -0.00498656 -0.199208 
H -4.87027   1.09265    1.26891    0.0805506  0.00414453 -0.234997 
H -4.07752  -1.09063   -2.30349   -0.180311  -0.291829   -0.351754 
H -1.67135  -0.832512  -1.97144   -0.0649     0.122963    0.226257 
H  1.74378   1.41272   -0.435726   0.52426    0.171021   -0.0449717
H  4.11862   1.95392   -0.160306   0.446478   0.637949   -0.166591 
36
Energy=-232.854364333 Properties=species:S:1:pos:R:3:forces:R:3
C  3.85513    1.84118   -4.87873  -0.634199   0.483455   -0.875264 
N  3.33011    2.44451   -3.69066   0.653074  -0.0798818   0.177433 
C  3.53374    3.82682   -3.40749   0.574836   0.248915    0.638    
C  2.83758    1.61923   -2.73118  -0.288588  -0.429722    1.52027  
C  1.88974    0.631543  -3.03534   0.590741  -0.0446802   0.489851 
C  1.3972    -0.19484   -2.04836  -0.928785  -0.387848    0.834843 
C  1.75968   -0.0571281 -0.704272  0.141931   1.86636     0.349031 
C  1.25567   -0.576395   0.587859 -1.13076   -1.65363    -1.5372   
C  0.0404411 -0.472065   1.14006  -0.0602823  0.976552   -0.876268 
C -0.520359  -1.21265    2.23329   0.611188  -1.16963     0.822313 
C -0.334593  -2.61164    2.31753   0.422049   0.43       -0.362938 
C -0.74522   -3.31937    3.41681  -0.344402  -0.237783   -0.170802 
C -1.45004   -2.65511    4.41473   0.21637   -0.701722   -0.124899 
N -1.93341   -3.4352     5.50456  -0.634526   0.599687    1.3995   
O -2.99534   -3.08745    6.0099    0.258989  -0.0260065  -0.460779 
O -1.25436   -4.32717    5.96891   0.210848  -0.17752    -0.597075 
C -1.68201   -1.29215    4.34153  -0.0949976 -0.450858    0.320469 
C -1.20273   -0.589237   3.27522  -0.0269075  0.804962   -0.462212 
C  2.72556    0.917844  -0.40682   0.238674   0.151237   -0.805724 
C  3.24309    1.75409   -1.38339  -0.687346  -1.07586    -0.057847 
H  3.85909    0.755648  -4.786     0.275239   0.135853    0.088408 
H  4.84474    2.23051   -5.1849   -0.391893  -0.228369    0.338166 
H  3.11441    2.09781   -5.64785   0.373724  -0.176459   -0.668946 
H  2.57295    4.27658   -3.2094   -0.422191   0.326569    0.113788 
H  4.18554    4.06266   -2.52532  -0.246975  -0.353058   -0.610572 
H  3.96156    4.29423   -4.27283   0.237372   0.286482   -0.390629 
H  1.54849    0.501824  -4.04132  -0.0295666 -0.0395523  -0.290923 
H  0.631074  -0.922239  -2.3144    0.169157   0.0793534   0.0763802
H  1.9479    -1.3315     0.881401  0.278137  -0.498047    0.973852 
H -0.653172   0.307412   0.819059  0.320496   0.00215886 -0.328    
H  0.163613  -3.13457    1.50705  -0.0379967  0.190933    0.108062 
H -0.619975  -4.39631    3.46252   0.0556387  0.205275    0.116678 
H -2.18635   -0.809723   5.14777  -0.306563   0.20648     0.30964  
H -1.36151    0.486696   3.24895   0.0906112 -0.195144   -0.073644 
H  3.05592    0.966685   0.620809  0.122837   0.309351   -0.0368651
H  4.00841    2.42781   -1.10156   0.424066   0.622151    0.0539027
36
Energy=-233.263676173 Properties=species:S:1:pos:R:3:forces:R:3
C  5.69289   1.60006   -3.11449     1.09771     0.833416   0.0887344
N  5.61092   1.28307   -1.71967     0.00290277  0.544587  -0.90594  
C  6.76013   1.22615   -0.87798     1.02168    -0.413108  -0.498774 
C  4.40946   0.835579  -1.27186    -0.830871   -0.881537   1.0134   
C  3.22408   1.53387   -1.54335    -0.1608     -0.685401   0.115074 
C  2.0136    1.06768   -1.07748    -0.4267      0.345224   0.343215 
C  1.90791  -0.070414  -0.270946    0.803085    0.0619159  0.103278 
C  0.723187 -0.559298   0.39733    -0.488241    0.619773  -1.14314  
C -0.464635  0.0584545  0.391099    1.18752     0.679012   0.358728 
C -1.648    -0.431803   1.04363    -1.31111    -0.374349   0.750236 
C -2.05231  -0.119428   2.36187     0.793503    0.354602  -0.589894 
C -3.27337  -0.512494   2.84397     0.129884   -0.499732   0.336695 
C -4.07697  -1.32242    2.04893    -0.17425     0.343738   0.260575 
N -5.32539  -1.7606     2.57512    -0.485123   -0.796056   0.882792 
O -5.42949  -1.87201    3.79198     0.26162     0.385045  -0.492468 
O -6.21407  -2.08396    1.81483     0.117895    0.167335  -0.376632 
C -3.69048  -1.67787    0.767866   -0.56348     0.124217   0.286979 
C -2.50428  -1.21762    0.276044    0.429636   -0.068472  -0.576011 
C  3.09373  -0.779485  -0.0198462   0.12353     0.362822  -0.323039 
C  4.3215   -0.336335  -0.485712   -1.30753     0.360637  -0.196249 
H  4.90857   2.31011   -3.37464    -0.0176782  -0.211251  -0.309136 
H  5.7039    0.731388  -3.80002    -0.161394    0.218662   0.363654 
H  6.65043   2.13202   -3.19315    -0.14097    -0.0709443 -0.556033 
H  6.92706   0.194426  -0.60906     0.47497    -0.483328   0.355193 
H  7.71584   1.59671   -1.33405    -1.08168    -0.169045   0.0476138
H  6.57626   1.79011    0.015584   -0.0644998   0.377094   0.574784 
H  3.24697   2.43076   -2.12675     0.00397132  0.22554   -0.14934  
H  1.11955   1.65895   -1.27217     0.204409   -0.165472  -0.0493047
H  0.843509 -1.55109    0.768026   -0.216848   -0.418265   0.505985 
H -0.563578  1.07344    0.00157782  0.109963   -0.260876  -0.0129833
H -1.3941    0.462997   2.99911    -0.06455    -0.0177842 -0.205014 
H -3.56555  -0.288797   3.86484    -0.0709073   0.027706  -0.24186  
H -4.35362  -2.26239    0.17146    -0.268473   -0.344268  -0.233884 
H -2.23045  -1.47548   -0.744769    0.0619589   0.086697   0.235231 
H  2.99284  -1.69827    0.539797    0.326642   -0.0141562  0.062902 
H  5.16651  -0.947705  -0.309002    0.68422    -0.243978   0.174639 
36
Energy=-233.700791468 Properties=species:S:1:pos:R:3:forces:R:3
C  2.37671   4.86841   2.85086   -0.993871   0.0580648  -0.254906  
N  3.21789   3.93275   2.19107    0.9482     0.266469   -0.227916  
C  4.63583   4.24452   2.08293   -0.413573  -0.455163    0.259442  
C  2.73176   2.77587   1.65664    0.0765062 -1.40204    -0.179589  
C  1.58618   2.77762   0.842211   0.426894  -1.14732    -0.33812   
C  1.16475   1.6086    0.225932  -0.159428   0.397989    0.15924   
C  1.77674   0.379863  0.508602  -0.577377  -0.14402    -1.06021   
C  1.33705  -0.870935 -0.0712951 -0.441317  -0.122834   -0.42034   
C  0.158619 -1.03265  -0.736323   0.397739  -0.581308    0.135427  
C -0.37788  -2.2629   -1.3259     0.56929    0.83253     0.329757  
C  0.274976 -3.48089  -1.20558    0.0577218 -1.09287    -0.182613  
C -0.176919 -4.61471  -1.87934    0.605613   0.10328     0.30421   
C -1.2881   -4.52467  -2.71098   -0.345934   0.308903   -0.103961  
N -1.6853   -5.65135  -3.49491   -0.468212  -0.161928   -0.769489  
O -1.1206   -6.71633  -3.33837    0.292669   0.0357388   0.400287  
O -2.56208  -5.50624  -4.34242    0.254838   0.378893    0.5549    
C -2.01962  -3.31878  -2.78169    0.197231  -0.497731    0.038888  
C -1.55624  -2.23251  -2.07662   -0.657049   0.268698   -0.13769   
C  2.91138   0.364946  1.29731    0.639231  -0.0329083   0.693379  
C  3.39866   1.52011   1.86886   -1.00363    0.743567   -0.218289  
H  2.57147   4.8622    3.904      0.174901  -0.0573245   0.932144  
H  1.32044   4.59767   2.7099     0.299943  -0.0189299   0.0217576 
H  2.48451   5.89602   2.53017    0.265047   0.309383   -0.455452  
H  5.11602   4.32816   3.0729    -0.0633619 -0.168068   -0.313074  
H  5.08908   3.46991   1.4622     0.159691   0.00190481  0.344953  
H  4.7824    5.17923   1.5514    -0.127504   0.370928   -0.00976212
H  1.10498   3.68199   0.565452  -0.232804   0.630632    0.0524715 
H  0.368171  1.66593  -0.523887   0.280152  -0.0179204   0.500135  
H  2.07187  -1.67249   0.0613408 -0.587496   0.0748013  -0.0731583 
H -0.44655  -0.150479 -0.883162  -0.177401  -0.103755    0.0621797 
H  1.13608  -3.57485  -0.562249   0.0333898  0.0299827  -0.0817639 
H  0.380614 -5.55921  -1.78713   -0.45831    0.512683   -0.123162  
H -2.93346  -3.26983  -3.37764    0.413178  -0.0673351   0.219399  
H -2.15952  -1.33161  -2.06704    0.171412   0.0312795  -0.150246  
H  3.38183  -0.608972  1.48502   -0.0535362  0.567307    0.0612373 
H  4.19003   1.45904   2.58285    0.497153   0.148414    0.0299359 
36
Energy=-232.570327635 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8406     0.328005  0.932466   -0.0605278  0.956027   -0.68166  
N  5.99095   -0.771145  0.635164    0.775528  -1.21324    -0.227162 
C  6.5695    -2.10716   0.597689   -0.0673184  0.423376    0.58649  
C  4.66765   -0.60748   0.348162   -1.6756    -0.259913    0.0566259
C  4.2403     0.355669 -0.582092   -0.934823  -1.00327     0.149963 
C  2.90185    0.440008 -0.936246   -0.583051   0.126432   -0.0235211
C  1.92936   -0.325921 -0.279079    0.445798  -0.0596923   0.342408 
C  0.478365  -0.327932 -0.42855    -2.13901    1.83388    -0.927064 
C -0.379311   0.53296   0.188198    1.24078    0.558476   -0.883127 
C -1.79874    0.968236  0.00538193  0.132988  -2.00271    -0.621577 
C -2.72711    0.239776  0.734542   -1.06481    0.00383222  0.206542 
C -4.08639    0.28581   0.428035    0.0482261 -0.285351    0.403138 
C -4.52494    1.05445  -0.644964    0.42764    0.149777   -0.402028 
N -5.89082    0.995638 -1.06157    -1.14813    0.0245152   0.548501 
O -6.25286    1.62872  -2.03404     0.525701   0.0417924  -0.154995 
O -6.68494    0.353747 -0.379333    0.75615    0.0722523  -0.166394 
C -3.61141    1.87135  -1.34669    -0.569471  -0.195679    0.470636 
C -2.28359    1.81888  -0.991789    0.608167   0.512636   -0.174304 
C  2.33618   -1.28548   0.628363    0.469371  -0.362536    0.71826  
C  3.66619   -1.44397   0.951566    0.744336   1.12676    -0.533161 
H  6.76639    0.588416  1.96869    -0.110439   0.284498    0.954186 
H  6.53595    1.20879   0.34914     0.0944948 -0.0984999   0.129025 
H  7.89241    0.167984  0.736182    0.149515  -0.379198   -0.318345 
H  6.56403   -2.56089  -0.408155    0.105553   0.326705    0.264384 
H  7.57561   -2.01678   1.01041     0.0331557 -0.225617   -0.362214 
H  6.02626   -2.76187   1.27143    -0.1526    -0.298969    0.0375503
H  4.93435    0.936932 -1.1357      0.499386   0.360439   -0.152659 
H  2.61811    1.08734  -1.77321    -0.013965  -0.0777223   0.524089 
H  0.177362  -1.0114   -1.23       -0.474146   0.222509    0.347839 
H  0.0468706  1.22276   0.901333    0.583233   0.0118002   0.299801 
H -2.40988   -0.359434  1.5739      0.0772366 -0.13231    -0.101512 
H -4.79432   -0.327263  1.00631     0.317558   0.427971   -0.440264 
H -3.96825    2.52976  -2.14156     0.131896  -0.326465    0.322304 
H -1.59563    2.5031   -1.47575     0.0610305 -0.263866   -0.144052 
H  1.55425   -1.88489   1.11248     0.537155   0.175926   -0.104111 
H  3.93744   -2.09331   1.7544      0.228994  -0.454569    0.0564071
36
Energy=-232.710250035 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89856  -0.0632568 -0.137958  -0.162142    0.804267   0.168232 
N  5.95693  -1.12671   -0.167558   0.496436   -0.784783   0.282925 
C  6.44013  -2.49992   -0.191495  -0.119618    0.416886   0.104213 
C  4.61363  -0.891645  -0.191743  -1.61136    -0.284187   0.438603 
C  4.0561    0.0428985 -1.08137   -0.831286   -0.881056   0.379014 
C  2.67989   0.196102  -1.16254   -0.482866    0.241151   0.145623 
C  1.82403  -0.464032  -0.270375   0.446976   -0.0641816  0.162548 
C  0.37907  -0.348245  -0.140329  -1.302       1.44512   -0.714516 
C -0.266287  0.744973   0.355162  -0.170131   -0.20342   -2.68095  
C -1.71178   1.07111    0.0119343  1.09443    -0.941984   2.0789   
C -2.26475   2.29755   -0.326087  -0.0375462   0.333967  -0.0875378
C -3.62332   2.55388   -0.146395   0.255946    0.250072  -0.0636538
C -4.44185   1.57471    0.406488   0.304546   -0.275603   0.0297613
N -5.80524   1.88124    0.704852  -1.17256    -0.536704   0.352181 
O -6.10452   2.99424    1.09116    0.561908    0.192272  -0.258935 
O -6.6424    0.988552   0.603096   0.794866    0.127521  -0.0983146
C -3.92027   0.29065    0.677498  -0.554374    0.377329  -0.44806  
C -2.58054   0.0709446  0.456857  -0.639301   -0.670757  -0.175255 
C  2.35699  -1.39493    0.600871   0.571426   -0.458163   0.605276 
C  3.71458  -1.62322    0.658699   0.620656    1.01154   -0.739    
H  7.76282  -0.360339   0.420502   0.533606   -0.22788    0.482649 
H  6.47008   0.817093   0.3623    -0.027119   -0.20079   -0.0899525
H  7.26131   0.267175  -1.10215    0.00833401  0.0425498 -0.679348 
H  6.16955  -3.05312    0.724136   0.00284803  0.0689122 -0.425847 
H  6.04916  -2.9701    -1.09528   -0.193983   -0.359156   0.194867 
H  7.52073  -2.51042   -0.290938   0.116385    0.12428    0.131704 
H  4.65134   0.543662  -1.80315    0.526326    0.312802  -0.237238 
H  2.26493   0.811809  -1.968      0.0854278  -0.0558907  0.526703 
H -0.134799 -1.18831   -0.620196  -0.247123    0.398925   0.293134 
H  0.348903  1.55174    0.724872  -0.131377    0.116168   0.0345534
H -1.64946   3.06995   -0.760842   0.109617    0.0697105  0.132447 
H -4.02599   3.54731   -0.396192   0.15654    -0.660955   0.157946 
H -4.57966  -0.499444   1.04301    0.22631     0.385948  -0.0992718
H -2.19683  -0.934527   0.588965   0.0415958   0.20381    0.28447  
H  1.66059  -1.91189    1.27382    0.513125    0.139116  -0.218506 
H  4.1102   -2.24205    1.43349    0.215492   -0.456834   0.0306318
36
Energy=-232.466249126 Properties=species:S:1:pos:R:3:forces:R:3
C  5.44782   -0.841975  4.06957  -0.562514    -0.796388     0.283441 
N  4.83543    0.16994   3.28257  -0.0918182    1.09973      0.382707 
C  5.27884    1.54815   3.44051   0.365447    -0.563498    -0.151353 
C  3.81969   -0.104674  2.41473  -0.808185     0.0151564   -1.40261  
C  2.71913   -0.885098  2.8089   -0.285213     0.53421     -1.11442  
C  1.64865   -1.07023   1.94646  -0.216901    -0.271698    -0.287865 
C  1.69686   -0.610366  0.623423 -1.02335      1.98852      0.40848  
C  0.595688  -0.554917 -0.353183 -0.984865    -1.17268     -0.118198 
C -0.028413   0.442128 -1.04131   1.91894     -1.62197     -1.0806   
C -0.880995   0.177304 -2.27226  -0.429773     0.485372     2.2029   
C -0.887435   0.85185  -3.48435   0.0958105    0.187516    -0.142746 
C -2.00294    0.828822 -4.32029   0.12473     -0.000109408 -0.196523 
C -3.14502    0.139782 -3.92615   0.299677    -0.282638     0.745286 
N -4.33809    0.204675 -4.70991  -1.40019      0.630706    -0.632155 
O -4.32683   -0.245449 -5.839     0.523111    -0.119899     0.158469 
O -5.33178    0.758946 -4.24791   0.948752    -0.475716     0.305824 
C -3.13223   -0.624949 -2.739    -0.182694     0.201184    -0.764271 
C -1.99994   -0.598973 -1.95858  -0.379367    -0.720802    -0.0666316
C  2.76671    0.168875  0.226048  1.08559      0.404517    -0.126743 
C  3.81506    0.431338  1.08079  -0.0762147   -1.0076       0.980951 
H  6.406     -1.09725   3.66485   0.858513    -0.269119    -0.40773  
H  4.83382   -1.75401   4.06211   0.131326     0.248393    -0.0716399
H  5.61728   -0.58421   5.10653  -0.198032     0.399268     0.376916 
H  4.44853    2.27275   3.49672   0.253422    -0.478707     0.127136 
H  5.9146     1.57077   4.32711  -0.29173      0.268248     0.0820232
H  5.9167     1.8226    2.60654   0.172433     0.298143    -0.318455 
H  2.61271   -1.22785   3.80752   0.150441    -0.243089     0.591115 
H  0.739824  -1.54704   2.32953   0.396982     0.0568781   -0.271082 
H  0.357234  -1.61688  -0.477407 -0.798595     0.286753    -0.693413 
H  0.350514   1.44396  -0.904356 -0.205417     0.140798    -0.0587477
H -0.0108817  1.38881  -3.81226   0.000758232  0.177429     0.0996057
H -1.98776    1.39903  -5.2616   -0.0603289   -0.41241      0.551983 
H -4.00388   -1.22414  -2.46727   0.330735     0.296074    -0.0964033
H -1.96029   -1.24693  -1.09011  -0.0755024    0.303879     0.0634548
H  2.76795    0.532648 -0.809685  0.176696    -0.0436034    0.562089 
H  4.68927    0.915996  0.705793  0.237317     0.457162     0.0791999
36
Energy=-232.58308001 Properties=species:S:1:pos:R:3:forces:R:3
C  6.99168   -0.681482  -0.812755   0.865341    0.258436   -0.0640013 
N  6.09142    0.132536  -0.0736783 -0.831509    0.781828    0.161311  
C  6.58994    1.24427    0.723892   0.157179   -0.314194   -0.626409  
C  4.75159   -0.122548  -0.0824393 -1.51073     0.401963   -0.103653  
C  4.2582    -1.42016    0.137612  -1.03012     0.749886    0.045216  
C  2.89196   -1.6431     0.225292  -0.533416   -0.231055   -0.0846948 
C  1.97269   -0.619606  -0.0423849 -1.09326     1.55396     1.37827   
C  0.505511  -0.556608   0.113121  -0.0650256  -2.02451    -0.334573  
C -0.407897   0.454682   0.12312    0.215067   -1.37497    -2.05276   
C -1.87454    0.220737  -0.194896   1.33698     0.441089    1.98444   
C -2.6995     0.9021    -1.07772   -0.174749    0.236468   -0.25754   
C -4.08563    0.891855  -0.9286     0.238815    0.22447    -0.297929  
C -4.65858    0.208922   0.139008   0.253381   -0.105042    0.45239   
N -6.06195    0.308869   0.390426  -0.906488    0.0869528  -0.679733  
O -6.57504   -0.4066     1.22853    0.443718   -0.114234    0.285309  
O -6.7307     1.07334   -0.299826   0.686342   -0.109184    0.178964  
C -3.8468    -0.562528   0.999337  -0.456186   -0.00406297 -0.439459  
C -2.48622   -0.549146   0.798157  -0.487184   -0.848525    0.286212  
C  2.44316    0.663439  -0.247706   1.38637     1.08967    -0.559674  
C  3.79417    0.933115  -0.27126    0.3709     -1.11558    -0.175374  
H  7.58885   -1.25719   -0.135235   0.744741   -0.553715    0.532255  
H  7.67464   -0.0473698 -1.39614   -0.0548563   0.0224737   0.0170824 
H  6.5513    -1.38895   -1.50268   -0.626228    0.170108   -0.00281317
H  5.78421    1.82852    1.20041    0.375518   -0.636901   -0.204775  
H  7.29234    0.83095    1.44954   -0.118783    0.110135    0.374768  
H  7.16825    1.9107     0.0921468  0.133102    0.367624   -0.214135  
H  4.90568   -2.22475    0.381428   0.532097   -0.385152   -0.034242  
H  2.53862   -2.62737    0.551503   0.0658425   0.340432   -0.298542  
H  0.233318  -1.61764    0.100149  -1.09712     0.31576     0.095147  
H -0.0255685  1.46147    0.044239  -0.483131    0.147077    0.0765875 
H -2.27701    1.43452   -1.91571    0.0802709   0.1553      0.0558167 
H -4.71112    1.46721   -1.62801    0.297786   -0.422462    0.482263  
H -4.30459   -1.15689    1.79294    0.132457    0.324975   -0.306777  
H -1.87101   -1.20223    1.40697    0.00386649  0.308816    0.103804  
H  1.69945    1.44901   -0.434413   0.864863   -0.267026    0.0106994 
H  4.13097    1.90137   -0.56928    0.284165    0.419201    0.216557  
36
Energy=-233.096639373 Properties=species:S:1:pos:R:3:forces:R:3
C  2.86878   -4.05912    3.6201      0.502872   0.807088    0.250798  
N  2.09042   -4.12708    2.43354     0.103221  -0.912813    0.109045  
C  1.55887   -5.42551    2.0443     -0.341826   0.467355    0.219447  
C  1.86766   -3.02848    1.65653    -0.951277   0.930942   -0.994421  
C  2.92206   -2.17699    1.28389    -0.98059    0.06522    -0.798929  
C  2.69439   -1.12267    0.411769   -0.126088   0.490495   -0.118925  
C  1.39687   -0.794112  -0.00385519  0.274394  -0.271273    0.267257  
C  0.946744   0.319987  -0.827399    1.09531    1.68569    -0.489738  
C  0.827926   1.60765   -0.397356    0.156709  -1.35003    -1.1296    
C  0.522673   2.7604    -1.25265    -0.0592172 -0.296807    0.642055  
C  0.590237   2.75406   -2.63815    -0.14529    0.229477   -0.632346  
C  0.411441   3.92243   -3.3775      0.395255  -0.308489   -0.142667  
C  0.186527   5.1267    -2.71901     0.0820085 -0.298707    0.474938  
N  0.131932   6.34027   -3.47147    -0.595323   1.44868    -0.118589  
O  1.02846    6.61715   -4.24422     0.0844069 -0.707653    0.0760757 
O -0.811442   7.10289   -3.28031     0.337039  -0.730587    0.272692  
C  0.0274721  5.14374   -1.3159     -0.168978   0.222025   -0.780196  
C  0.181587   3.96292   -0.627628   -0.224955   0.323371    0.42886   
C  0.352634  -1.62956    0.344409   -0.586295  -0.506108    0.454696  
C  0.555436  -2.72681    1.15276     1.31985    0.105848    0.526286  
H  2.3453    -4.52879    4.42785    -0.503571  -0.316462    0.629123  
H  3.04334   -3.01185    3.90579    -0.111684  -0.206558   -0.166567  
H  3.83757   -4.53801    3.56947     0.516605  -0.271045   -0.325358  
H  1.91651   -6.24026    2.69692    -0.264908   0.618188   -0.180886  
H  0.472186  -5.3268     2.05566    -0.170817  -0.574728    0.212864  
H  1.82803   -5.66401    1.02041     0.270138  -0.036409   -0.235564  
H  3.92825   -2.39736    1.53895     0.503601  -0.208665    0.374908  
H  3.55431   -0.572264   0.0147343  -0.435154   0.00355806  0.319191  
H  0.858996   0.0224471 -1.87803    -0.367957   0.430881    0.265238  
H  1.02252    1.79534    0.648073   -0.154225   0.140592   -0.00030009
H  0.758949   1.83051   -3.16992     0.102523   0.0120313   0.0161586 
H  0.501031   3.89      -4.47402    -0.092936   0.113256    0.673162  
H -0.22144    6.07735   -0.806922    0.120211  -0.365163   -0.244801  
H -0.0183345  3.96025    0.438058    0.248762   0.0188244  -0.050009  
H -0.649659  -1.35905   -0.0123962   0.384793  -0.303986    0.280903  
H -0.286433  -3.27193    1.51863    -0.216603  -0.448037   -0.0847998 
36
Energy=-232.585684517 Properties=species:S:1:pos:R:3:forces:R:3
C  6.16388   2.48488   -1.36397   -0.431799   0.71602    0.669997 
N  5.3235    1.61863   -2.11347    0.454603   0.0961186 -1.22764  
C  5.75236   1.22339   -3.44742   -0.151376  -0.169777   0.529683 
C  4.13666   1.15845   -1.62362   -1.07854   -1.11604    0.389353 
C  3.20898   2.03157   -1.02972   -0.656016  -1.08747   -0.423437 
C  1.96632   1.56381   -0.628502  -0.223767  -0.0966409  0.377165 
C  1.65864   0.197163  -0.671641   0.272361   0.064789   0.0362317
C  0.452689 -0.458561  -0.194659  -1.97674    0.679026   1.24476  
C  0.041677 -0.447387   1.1046    -1.16247    1.7519    -0.233275 
C -1.32122  -0.615829   1.76101    1.46994   -1.67035   -1.66616  
C -1.37664  -1.18022    3.02694   -0.395874  -0.100659   0.558568 
C -2.53061  -1.8118     3.48863    0.062542   0.0432681  0.295419 
C -3.64356  -1.90487    2.6597     0.446854   0.460353  -0.762353 
N -4.79093  -2.65502    3.06329   -1.03401   -1.45049    0.579103 
O -5.59127  -2.1446     3.82256    0.367908   0.420616  -0.17238  
O -4.91584  -3.81545    2.68135    0.554202   0.995593  -0.176523 
C -3.64093  -1.26336    1.40162   -0.284857  -0.215902   0.841416 
C -2.49164  -0.62495    0.997418  -0.170935   0.391909  -0.521696 
C  2.55589  -0.670769  -1.26439    0.72102   -0.439603  -0.316206 
C  3.77153  -0.227329  -1.73776    0.192429   1.29258    0.450084 
H  6.8875    1.91821   -0.814111   0.662303  -0.507212   0.558236 
H  5.56836   3.05347   -0.635324   0.128578  -0.148056  -0.133636 
H  6.72344   3.20567   -1.94517   -0.0925461  0.144292  -0.538959 
H  6.34622   0.293482  -3.4322    -0.251107   0.16198   -0.167539 
H  4.85775   1.13838   -4.06645    0.109263  -0.408273  -0.0300922
H  6.35463   2.00676   -3.89606    0.197314   0.151206   0.125642 
H  3.3733    3.0796    -1.00343    0.287663   0.57469    0.0485587
H  1.2067    2.28828   -0.315181   0.331601  -0.397685   0.136769 
H -0.152499 -0.854855  -1.01731   -0.0227863 -0.18453    0.551744 
H  0.682719  0.0496534  1.81736    0.53288   -0.131453   0.0160997
H -0.526772 -1.11562    3.68857    0.117025  -0.158503  -0.0762066
H -2.53299  -2.27631    4.48646   -0.0788287  0.278968  -0.613057 
H -4.54025  -1.27476    0.782154   0.392734  -0.0131091  0.238795 
H -2.51469  -0.065892   0.0686636  0.143363  -0.269935  -0.056051 
H  2.27956  -1.73249   -1.30285    0.337928   0.462707  -0.0719748
H  4.49934  -0.937903  -2.06202    0.229154  -0.120326  -0.460434 
36
Energy=-232.398672016 Properties=species:S:1:pos:R:3:forces:R:3
C -0.823459  -0.336054   -5.53802   0.0339047 -1.16529   -0.421165 
N  0.349207  -0.00038702 -4.80925   0.786282   0.647092  -0.360762 
C  1.50659    0.509994   -5.53105  -0.629438   0.218832  -0.0180528
C  0.427308  -0.161728   -3.45715   0.316229   0.486023   1.4426   
C  0.0436874 -1.3683     -2.84668   0.56783    0.663886   0.904853 
C  0.224151  -1.55039    -1.48349  -0.117985  -0.140959   0.540722 
C  0.65486   -0.49871    -0.663306  2.25889    0.538409   0.7525   
C  1.05964   -0.479069    0.756643 -1.49565   -1.48252    0.655088 
C  1.81442    0.356559    1.52421  -1.74906    1.13182    0.661674 
C  1.75939    0.59468     3.03248   0.79971   -2.1041    -2.03599  
C  2.66031    1.43089     3.67536   0.191513   0.328183   0.392845 
C  2.96928    1.26259     5.02439   0.206601   0.185622  -0.10198  
C  2.3867     0.221853    5.73988  -0.358295  -0.359607  -0.602275 
N  2.78743   -0.0531078   7.08381   1.04692    0.0858561  1.26293  
O  1.98513    0.102338    7.98366  -0.419642  -0.122624  -0.447157 
O  3.9501    -0.379153    7.30736  -0.660391   0.223937  -0.755266 
C  1.40261   -0.587642    5.13112   0.159073   0.608914   0.545282 
C  1.10538   -0.367866    3.8063   -0.672544  -0.332587   0.294824 
C  1.04737    0.688724   -1.25121  -0.120247   1.19477   -1.369    
C  0.947295   0.878688   -2.61224  -0.776813  -0.90006   -0.260608 
H -1.66262   -0.429392   -4.8791   -0.407927  -0.0656569  0.551514 
H -0.681054  -1.30924    -6.02945  -0.175858  -0.111628  -0.204261 
H -1.11996    0.365154   -6.30668   0.320659   0.503361  -0.135112 
H  2.44659   -0.00955488 -5.27789  -0.529665   0.0100081 -0.134648 
H  1.26395    0.442182   -6.59279   0.345165  -0.228688   0.0533142
H  1.63173    1.56681    -5.31853   0.248381   0.35271    0.0848208
H -0.254525  -2.20916    -3.42119  -0.31288   -0.331698  -0.479152 
H  0.0654038 -2.54799    -1.05965  -0.0863892  0.442302  -0.0726862
H  0.477287  -1.31315     1.16313   0.479252   0.16529    0.96861  
H  2.27328    1.19823     1.02716   0.443302  -0.0714999 -0.0198328
H  3.12049    2.24758     3.14106   0.144201  -0.0678904 -0.0957161
H  3.71091    1.92372     5.49802  -0.479653  -0.436644  -0.221306 
H  0.892908  -1.35745     5.71443   0.243385   0.304032  -0.238788 
H  0.295375  -0.934833    3.3612    0.298186  -0.117445  -0.0441443
H  1.39998    1.48784    -0.586256 -0.258106  -0.273173  -0.758044 
H  1.12465    1.84877    -3.02121   0.361062   0.221015  -0.335636 
36
Energy=-232.594150225 Properties=species:S:1:pos:R:3:forces:R:3
C  7.01586   0.984709   0.707002   0.42215     0.288531   1.04215   
N  5.7791    1.66995    0.565463  -0.377911    0.817407  -0.0860511 
C  5.76363   3.12613    0.552439   0.358749   -0.47097   -0.371367  
C  4.59847   0.996596   0.451459  -1.41501    -0.407199  -0.727699  
C  4.2606   -0.0330068  1.34668   -1.04972     0.24097   -0.663401  
C  3.01434  -0.638092   1.27809   -0.25342    -0.396656  -0.0776845 
C  2.12279  -0.343626   0.237576  -1.4891      1.65938    0.812577  
C  0.708557 -0.736036   0.0979544 -0.378935   -1.8655     0.247639  
C -0.454186 -0.0728792 -0.157727   0.36873    -0.256286  -2.09514   
C -1.79185  -0.566522  -0.70091    1.76053    -0.447125   2.30238   
C -2.93167   0.208865  -0.54668   -0.649331    0.169469  -0.175937  
C -4.20243  -0.364554  -0.539754   0.0045414   0.388617   0.121416  
C -4.33666  -1.7434    -0.663117   0.559427   -0.298585   0.0790922 
N -5.615    -2.36604   -0.519355  -1.3376      0.211317   0.235883  
O -5.95116  -3.22329   -1.31287    0.60032    -0.175612  -0.103805  
O -6.37274  -1.97386    0.363878   0.846376    0.146965  -0.30829   
C -3.19879  -2.54318   -0.907883  -0.640305    0.333001  -0.331717  
C -1.9666   -1.93273   -0.937486   0.219681   -0.647281  -0.39545   
C  2.43634   0.675032  -0.642037   0.738057    0.846778  -0.758483  
C  3.63726   1.34542   -0.559045   0.753282   -0.84442    0.697641  
H  6.8474   -0.0598427  0.873176  -0.242432   -0.581497   0.0970908 
H  7.54796   1.37617    1.58592    0.129045   -0.0417844  0.00858179
H  7.69799   1.05087   -0.130109   0.0167149   0.363863  -0.592062  
H  4.78271   3.55444    0.82075    0.514443   -0.452433   0.0566788 
H  6.56123   3.45704    1.2196    -0.245644    0.177638   0.232023  
H  6.03306   3.48131   -0.436973  -0.00279543  0.321918  -0.404982  
H  4.88018  -0.272714   2.17415    0.543884   -0.114108   0.350288  
H  2.71654  -1.32329    2.07926    0.113762    0.147886  -0.441072  
H  0.775102 -1.82513    0.195349  -1.11839    -0.0734836  0.0104581 
H -0.385188  0.99205   -0.322602   0.104114    0.327142   0.445178  
H -2.85141   1.28087   -0.454112   0.0475723   0.033794   0.176154  
H -5.08536   0.274159  -0.385114   0.482584   -0.480298  -0.109626  
H -3.31289  -3.61599   -1.0773     0.0104827   0.446815   0.106598  
H -1.10319  -2.53219   -1.20363   -0.0122234   0.036403   0.320318  
H  1.71012   0.897876  -1.43451    0.515019    0.0712625  0.334135  
H  3.91166   2.02832   -1.33243    0.103357    0.524082  -0.0335248 
36
Energy=-232.864709524 Properties=species:S:1:pos:R:3:forces:R:3
C -2.90968   -2.20848    3.52643   -0.279141   -0.605602  -0.0387522 
N -1.65611   -1.55081    3.64866    0.445347    0.0523729  0.561616  
C -1.02547   -1.43046    4.95548   -0.187621   -0.292734  -0.333696  
C -1.03602   -1.01067    2.56053    1.26157     0.245035  -0.890912  
C -1.73764   -0.195946   1.6552     1.30175     0.217057  -0.305206  
C -1.06885    0.426091   0.611265   0.16881     0.309358  -0.500689  
C  0.2796     0.149201   0.348121   1.94694     0.207484   0.0966582 
C  1.24907    0.710175  -0.61254   -1.68344     0.771645  -1.27111   
C  2.49287    0.317327  -1.0072    -0.640244    0.309193   0.198823  
C  3.32447    0.85765   -2.08701   -0.798431   -0.0559188  0.578993  
C  2.97005    2.02377   -2.7494     0.228923    0.707505  -0.699624  
C  3.68073    2.46882   -3.8632    -0.535869    0.0584217 -0.095818  
C  4.75119    1.72057   -4.34142   -0.0303105  -0.649752   0.357663  
N  5.40777    2.08259   -5.55807    0.0809823   0.85537   -1.21921   
O  6.6039     2.29859   -5.54419    0.0742099  -0.409759   0.463438  
O  4.73884    2.2305    -6.57726   -0.0895327  -0.265628   0.948915  
C  5.1843     0.577843  -3.63369   -0.00231982  0.693485  -0.323238  
C  4.47308    0.190831  -2.52185    0.419108   -0.413896   0.330029  
C  0.984912  -0.639734   1.23684   -0.0575366  -1.39347    1.27177   
C  0.367029  -1.21699    2.32473   -1.17769     0.144182  -0.330936  
H -3.36952   -2.2778     4.49121   -0.300232   -0.0627228  0.623286  
H -2.76929   -3.23352    3.15434   -0.0214528  -0.0645653 -0.0558983 
H -3.63586   -1.73467    2.87943    0.0791754   0.374616  -0.31208   
H  0.0310181 -1.74873    4.94311   -0.455396    0.326212   0.0116841 
H -1.14736   -0.397387   5.28512    0.433672    0.152492   0.106905  
H -1.55834   -2.04086    5.67739    0.0128765  -0.240318  -0.00128947
H -2.7491     0.0765663  1.82468   -0.61442    -0.0458697  0.137762  
H -1.60192    1.17584    0.0164795  0.18363    -0.428611   0.0418127 
H  0.672348   1.49182   -1.11898    0.856539    0.206721  -0.485812  
H  2.92876   -0.523842  -0.489082   0.222355   -0.0806536 -0.184489  
H  2.14612    2.62239   -2.39303   -0.0204252  -0.0616911 -0.027353  
H  3.35603    3.3819    -4.38501    0.295403   -0.559398   0.262973  
H  6.06936    0.0325363 -3.9683    -0.385937    0.226445   0.119198  
H  4.85108   -0.637928  -1.93369   -0.175297   -0.099888  -0.14501   
H  2.04468   -0.82286    1.01677   -0.756706   -0.0968176  0.615888  
H  0.899751  -1.93089    2.91322    0.20072    -0.0302971  0.493708  
36
Energy=-233.592397767 Properties=species:S:1:pos:R:3:forces:R:3
C -5.42941   2.41068    2.86403     -0.334962  -0.0730745  -0.0978716 
N -5.05193   1.03805    2.91464     -0.587436  -0.299099    0.309174  
C -5.67076   0.182096   3.89954      0.773094   0.859034    0.764558  
C -3.98551   0.612574   2.18801      1.15829   -0.574774   -1.19935   
C -3.9221    0.786288   0.777868     0.798707  -0.29504     0.229924  
C -2.7825    0.433699   0.0818767    0.311812  -0.439894   -0.096809  
C -1.63667  -0.160718   0.685823    -1.34887    0.680332    0.282456  
C -0.447803 -0.505736  -0.000730889  0.1548     0.0463277  -1.46992   
C -0.169617 -0.215433  -1.30454     -0.431018  -0.0597425   0.83498   
C  1.01395  -0.530855  -2.02421      0.610226  -0.240455    0.311327  
C  2.06472  -1.32186   -1.54109      0.640062  -0.368993    0.07281   
C  3.19319  -1.5665    -2.31205     -0.28461    0.135534    0.100905  
C  3.36104  -0.987015  -3.5721      -0.956771   0.587987    0.383373  
N  4.5163   -1.22602   -4.35881     -0.152122   0.139596   -0.749158  
O  5.28676  -2.10306   -4.02293      0.065105  -0.0423213   0.288291  
O  4.64563  -0.567311  -5.38472     -0.0315877 -0.0992718   0.396074  
C  2.33764  -0.12167   -4.01469      0.34652   -0.400376   -0.806285  
C  1.18715   0.0367637 -3.28344      0.493289   0.345428   -0.533104  
C -1.741    -0.371611   2.06427     -0.638882  -0.036484    0.132171  
C -2.87945  -0.0413156  2.77254     -0.114325   0.70701    -0.741619  
H -5.05745   2.88583    3.76584     -0.248269   0.443601    0.329695  
H -6.50512   2.52413    2.74127     -0.179892   0.0623586   0.292775  
H -4.96835   2.8858     2.0214       0.343139   0.241185   -0.464834  
H -5.02052  -0.651516   4.02564      0.398929  -0.794895    0.250041  
H -5.82351   0.642605   4.91013      0.146642  -0.00324306 -0.850312  
H -6.59801  -0.183829   3.53167     -1.05185   -0.175247   -0.261664  
H -4.74165   1.13535    0.176984    -0.28267    0.301763    0.299823  
H -2.78746   0.525108  -1.00324     -0.034897   0.0933683   0.295227  
H  0.257342 -1.08727    0.548092     0.392362  -0.172803    0.364493  
H -0.858404  0.355431  -1.90181     -0.317613   0.15477     0.120657  
H  2.03562  -1.75424   -0.538423    -0.119239   0.123169   -0.436828  
H  3.97423  -2.2015    -1.94736      0.231833  -0.203799    0.173765  
H  2.40184   0.34424   -5.00633      0.191074  -0.204798    0.527309  
H  0.44999   0.700919  -3.69043     -0.359635   0.0769549  -0.00800507
H -0.934974 -0.8177     2.60781      0.387102  -0.128675    0.117456  
H -2.86993  -0.092677   3.82859      0.0316649 -0.385433    0.838476  
36
Energy=-232.655521108 Properties=species:S:1:pos:R:3:forces:R:3
C -3.36181    2.21941   -4.91607    0.150552    0.402114   -0.0647984 
N -2.04416    1.92602   -4.46043    1.10152     0.132611   -0.00677495
C -0.919278   1.9155    -5.3671     0.0396635   0.344343    0.460648  
C -1.89156    1.43116   -3.2042     0.110236   -0.419588    2.25718   
C -2.36269    2.1324    -2.06009    0.452824   -0.912735   -0.0418557 
C -2.28201    1.55739   -0.806992   0.650247   -0.938756    1.31034   
C -1.69418    0.28373   -0.555423   0.0602231   0.00138393 -2.00821   
C -1.51602   -0.64442    0.558316   0.904383    1.55811     2.71243   
C -0.497901  -0.506487   1.45608   -0.479271    0.204321   -1.75618   
C -0.293944  -1.11333    2.7286    -0.834398   -1.31216     0.782271  
C -0.61659   -2.44303    3.0303    -0.216713   -0.390092    0.280139  
C -0.499585  -2.93525    4.32324    0.00257812  0.181599    0.0209139 
C -0.118299  -2.11611    5.38877    0.304229    1.08963    -1.01618   
N  0.0372777 -2.60744    6.71052   -0.951096   -0.517638    0.449771  
O  0.583326  -1.92269    7.55229    0.162554    0.0838948  -0.33292   
O -0.486016  -3.68937    6.95281    0.390043    0.203748   -0.122397  
C  0.12041   -0.757184   5.09145    0.729064   -0.34424     0.733664  
C  0.091496  -0.306488   3.79551   -0.0469147   0.254182    0.418726  
C -1.18938   -0.364936  -1.68674   -0.0291515   0.824658   -0.800312  
C -1.24592    0.203119  -2.94409   -0.919885    0.691417    0.0161959 
H -3.66815    3.15186   -4.4534    -0.623324    0.147163    0.104616  
H -4.05798    1.405     -4.72326   -0.107254   -0.0020495   0.283331  
H -3.33924    2.3646    -5.97756   -0.0154467   0.143403   -0.645288  
H -1.14539    2.66481   -6.08893    0.0833539   0.708579   -0.761675  
H  0.0810251  2.16608   -4.92744   -1.08209    -0.287414    0.113715  
H -0.861165   0.984117  -5.87519    0.385482   -1.06072    -0.580515  
H -2.74456    3.13647   -2.08456   -0.211524    0.0254336  -0.406379  
H -2.59796    2.14344    0.0547359 -0.100962   -0.17044    -0.146018  
H -2.30997   -1.31535    0.795195  -0.477047   -0.368844    0.00955119
H  0.331773   0.147398   1.25329   -0.122798    0.691221   -0.417386  
H -0.986236  -3.12612    2.26225    0.265823    0.347753    0.163142  
H -0.714485  -3.96226    4.53609   -0.0670491  -0.34917     0.0166534 
H  0.44623   -0.0699913  5.88275   -0.305393   -0.437617   -0.255893  
H  0.295447   0.735941   3.64752    0.0920794   0.256042   -0.274228  
H -0.723802  -1.32403   -1.60017    0.126548   -0.364097    0.107026  
H -0.975468  -0.372242  -3.78895    0.578916   -0.41604    -0.60331   
36
Energy=-232.949301489 Properties=species:S:1:pos:R:3:forces:R:3
C -0.256131  -4.38892    3.34609   -0.239485    0.0176455   0.209327  
N -0.951747  -4.42852    2.10333    0.0309851  -0.968085   -0.289479  
C -1.28988   -5.69744    1.50183    0.661682    0.540678   -0.854524  
C -1.07213   -3.27562    1.39438   -0.436235    1.8192     -0.855398  
C -1.68667   -2.11752    1.9456     0.352152    0.140838   -0.792466  
C -1.70424   -0.932428   1.23662   -0.170354    0.237444   -0.617553  
C -1.17575   -0.787623  -0.0789595 -0.0209465  -1.23464     1.42113   
C -1.15858    0.418913  -0.819091  -0.984681    2.15604     0.275228  
C -1.549      1.63998   -0.35202   -0.27893    -1.65936     0.48742   
C -1.64674    2.92259   -0.972552   0.584302    0.544474   -1.85208   
C -2.32632    3.17956   -2.17062   -0.00359623 -0.00634395 -0.241968  
C -2.24156    4.41748   -2.79355    0.132765    0.415355    0.240293  
C -1.42916    5.43741   -2.2921     0.362436   -1.44137     1.28615   
N -1.32147    6.71572   -2.89742   -0.728989    1.00842    -1.03657   
O -0.346417   6.95685   -3.58062    0.0817954  -0.157198    0.407747  
O -2.26901    7.48395   -2.77452    0.550452   -0.609987    0.179175  
C -0.680083   5.141     -1.13318   -0.369525    1.12482    -0.186975  
C -0.845119   3.94707   -0.476887   0.249971    0.268773   -0.003872  
C -0.624214  -1.9519    -0.622766  -0.298168   -0.322403    0.339597  
C -0.614154  -3.14919    0.0651393 -0.0140821   0.535098    0.976125  
H -0.877086  -3.84838    4.05292    0.255501    0.307674    0.44338   
H  0.740652  -3.9622     3.249      0.075095    0.339298    0.0678644 
H -0.132062  -5.39004    3.70762    0.0363778  -0.556163    0.291514  
H -2.32885   -5.64554    1.27493   -1.01161    -0.153005   -0.430715  
H -0.753336  -5.95945    0.553063  -0.0981271   0.264922    0.707739  
H -1.15283   -6.47404    2.21396    0.272078   -0.638507    0.485991  
H -2.20634   -2.10172    2.88595    0.220738   -0.341107    0.287095  
H -2.23303   -0.0806436  1.66172    0.213844   -0.216445    0.00371174
H -0.860819   0.340934  -1.83981    0.265726    0.00634441 -0.541821  
H -1.87199    1.76365    0.666524   0.159983   -0.47219     0.572025  
H -2.92766    2.40947   -2.65897    0.219644    0.20616     0.343848  
H -2.79333    4.61471   -3.68959   -0.22605    -0.0401957  -0.290083  
H -0.0423613  5.91002   -0.678796  -0.229346   -0.346897   -0.386928  
H -0.250357   3.79946    0.403241   0.0327736  -0.219354    0.303947  
H -0.206765  -1.94627   -1.60756    0.171442    0.131579   -0.378043  
H -0.0722149 -3.96958   -0.323762   0.180385   -0.681507   -0.570835  
36
Energy=-232.05537232 Properties=species:S:1:pos:R:3:forces:R:3
C -6.1659    -1.21822     2.73375   -0.380917   0.368558    0.0948511  
N -5.83594   -0.348278    1.65495    0.0922017  1.20247    -0.35302    
C -6.86859    0.290002    0.871562   0.469518   0.325501    0.149827   
C -4.54608   -0.290198    1.23166    2.21499    0.247098   -0.254389   
C -3.48195    0.0435051   2.11424    0.117001  -0.281375   -0.985055   
C -2.17251   -0.00352403  1.67772    1.3076     0.301008   -1.06426    
C -1.79295   -0.326347    0.34252   -2.33028   -0.264729   -0.332327   
C -0.560379  -0.490979   -0.401044   2.74976    2.19621     0.96039    
C  0.269777   0.568577   -0.624112  -0.818207   0.105528    2.60551    
C  1.70502    0.65592    -0.821601   0.553353  -1.05421    -1.75545    
C  2.80922    1.13958    -0.107418  -0.565065   0.194021    0.334373   
C  4.09192    1.0709     -0.634332  -0.159836  -0.00910168 -0.468845   
C  4.33219    0.577948   -1.91924   -1.63231   -0.4239      0.220647   
N  5.64256    0.476693   -2.45306    0.792782   0.859863   -0.626305   
O  5.98311   -0.523265   -3.05284   -0.408465   0.0201096   0.255213   
O  6.34778    1.47352    -2.343     -0.218594  -0.46815     0.274288   
C  3.20455    0.173839   -2.66567    1.1483    -0.755571   -0.362208   
C  1.95505    0.160371   -2.09822    1.09305    0.0810475  -0.842981   
C -2.85766   -0.598903   -0.522104  -0.970636   0.200385    0.681396   
C -4.17327   -0.539264   -0.106844   0.0239613 -0.261198    1.07874    
H -7.21432   -1.05697     2.96222   -0.0423194 -0.0184262   0.441599   
H -5.51893   -1.06719     3.59614   -0.147804   0.222328    0.134962   
H -6.0435    -2.2379      2.42783    0.0186626 -0.945568   -0.194353   
H -7.61203    0.572307    1.57953   -0.860616   0.465802    0.478484   
H -6.57401    1.21431     0.309801   0.269912  -0.957414    0.594724   
H -7.30823   -0.408121    0.201971  -0.531842  -0.587977   -0.989098   
H -3.62188    0.394517    3.12011   -0.373018  -0.220688    0.155143   
H -1.38567    0.313573    2.3605    -0.0956302 -0.208427   -0.0668368  
H -0.207279  -1.46778    -0.641457   0.0555157 -0.578672   -0.000154501
H -0.0488357  1.57361    -0.410941  -0.856707   0.255896    0.486397   
H  2.69205    1.60059     0.875881  -0.0945134 -0.299507   -0.289458   
H  4.93284    1.41066    -0.0654363  0.183868   0.128477    0.265752   
H  3.3323    -0.244473   -3.67228    0.120587   0.343655    0.429579   
H  1.14966   -0.171183   -2.72398   -0.263011  -0.120465    0.00760988 
H -2.67541   -0.846265   -1.54666    0.157412  -0.111953   -0.348032   
H -4.93944   -0.879847   -0.751022  -0.618698   0.0493717  -0.716712   
36
Energy=-233.210442505 Properties=species:S:1:pos:R:3:forces:R:3
C -5.47408  -3.3998    -1.11624   -0.0831792 -0.0908711 -0.168911 
N -4.11149  -3.80587   -1.02836    0.430803  -1.03587   -1.0016   
C -3.77853  -5.21146   -1.02174   -1.02484    0.0153868 -0.0816532
C -3.15761  -2.87887   -0.750729   1.25613    1.51142   -0.12272  
C -2.96654  -1.73172   -1.56941    0.497862   0.0731379  0.720804 
C -2.05707  -0.758227  -1.20534    0.476077   0.0347161  0.191509 
C -1.22589  -0.84172   -0.0506973 -1.63747   -0.615704  -1.15108  
C -0.358926  0.206877   0.347112   0.381366   1.52267   -0.223629 
C -0.428892  1.53202    0.0298028 -0.886966  -1.82778    0.954048 
C  0.389244  2.57459    0.564067   0.887737   0.479844   0.0973407
C  0.838114  2.78834    1.87405    0.100074  -0.179398   0.28917  
C  1.7016    3.8327     2.17634   -0.174906   0.0778947 -0.231651 
C  2.10999   4.75157    1.20648   -0.635464  -0.827292  -1.0258   
N  3.01592   5.80643    1.48792   -0.364902   0.602311   0.85309  
O  3.48278   6.4636     0.579189  -0.018102  -0.309547  -0.164856 
O  3.20716   6.0571     2.67271    0.170096  -0.208542  -0.30809  
C  1.58392   4.58055   -0.0920067  0.972167   0.406776  -0.134707 
C  0.806827  3.49121   -0.396799   0.018772   1.08297   -0.0361785
C -1.39201  -2.00264    0.710975   0.032454  -0.243765  -0.476847 
C -2.28389  -2.99384    0.351991  -0.640423   0.720161  -0.530278 
H -5.74271  -2.92629   -0.17762   -0.511258  -0.0193805  0.266763 
H -6.12294  -4.23741   -1.36619    0.0787045 -0.0373106  0.275953 
H -5.58443  -2.67642   -1.89911   -0.216906   0.608072  -0.549125 
H -4.1607   -5.58983   -0.10282   -0.370666  -0.979265   0.928447 
H -4.23654  -5.81507   -1.84792    0.295174   0.833304   0.374121 
H -2.72576  -5.35528   -1.01778    0.839565   0.0247556 -0.223855 
H -3.45426  -1.57882   -2.51457   -0.436723  -0.245182   0.0243598
H -1.89268   0.0784089 -1.88274   -0.113739  -0.148359   0.191092 
H  0.482189 -0.134134   0.906444   0.462686   0.0227351  0.629706 
H -1.25106   1.91888   -0.545891  -0.158672  -0.194918  -0.384482 
H  0.508656  2.15182    2.69833    0.119091   0.0639074 -0.432829 
H  2.06674   3.96551    3.17397    0.0714193 -0.0100396  0.338324 
H  1.88694   5.25665   -0.901708  -0.12327   -0.16682    0.540492 
H  0.454363  3.42348   -1.40741   -0.104469  -0.244113  -0.244406 
H -0.809427 -2.16063    1.59402    0.246358   0.0763283  0.352199 
H -2.47576  -3.78998    1.02082    0.16542   -0.772227   0.465282 
36
Energy=-232.67941069 Properties=species:S:1:pos:R:3:forces:R:3
C -4.0884     3.01396    3.97273    0.0616699  0.240974  -0.116624 
N -4.39138    2.75037    2.60587   -0.597195  -0.503891  -0.544974 
C -5.68827    3.09614    2.0716     0.246619  -0.595709  -0.499576 
C -3.55293    1.95726    1.88875    1.50442   -0.916542  -1.14184  
C -2.17583    2.27429    1.72814   -0.361051  -0.798957  -0.280333 
C -1.32909    1.39766    1.07856    0.361219  -0.796649  -1.11773  
C -1.75633    0.172249   0.48962   -1.75998    0.911505   0.679012 
C -1.06521   -0.849818  -0.233082   2.91432    1.02975   -1.12284  
C -0.0635951 -0.535378  -1.10456   -0.499902   0.161799   2.62578  
C  0.964696  -1.40295   -1.60809    0.290337  -1.17427   -1.17044  
C  2.01428   -2.09709   -0.991857  -0.225568   0.101739   0.361174 
C  2.83898   -2.94549   -1.71833    0.0437248  0.238459  -0.428792 
C  2.70185   -3.09654   -3.10039   -1.10574    1.23941    0.241206 
N  3.53985   -3.94764   -3.86487    0.0725626 -1.09103   -0.330579 
O  4.72602   -3.97811   -3.6047    -0.0468264  0.190421   0.126008 
O  3.01187   -4.66882   -4.70407    0.104717   0.696945   0.316788 
C  1.69827   -2.32693   -3.72698    0.208776  -1.10604   -0.609802 
C  0.831569  -1.56493   -2.98428    0.750014  -0.109059  -0.752957 
C -3.12356   -0.0942831  0.612613  -0.447001   0.819287   0.532157 
C -3.98715    0.779353   1.24332    0.757047   0.343246   0.660244 
H -3.19519    2.45575    4.23342   -0.0875391 -0.141198   0.25061  
H -4.93149    2.78711    4.62299   -0.0339768 -0.332984   0.121162 
H -3.87655    4.05776    4.09079    0.228182   0.932185   0.315789 
H -5.5917     4.09795    1.72422   -0.22555    1.09472   -0.539203 
H -6.06169    2.47936    1.2132     0.641953   0.271882   0.863021 
H -6.40921    3.09263    2.85214   -0.802847  -0.185681   0.671556 
H -1.73183    3.20253    2.03767   -0.251152   0.136462   0.422238 
H -0.29365    1.696      0.921343  -0.131708  -0.123069   0.169523 
H -1.27172   -1.88003   -0.0524252 -0.273204  -0.364549   0.174352 
H  0.170542   0.490157  -1.3293    -0.306689   0.419022   0.0372679
H  2.22601   -1.97804    0.0731033 -0.298286  -0.0499066 -0.337544 
H  3.61546   -3.49855   -1.23105    0.232019  -0.121769   0.241066 
H  1.52688   -2.42095   -4.80695    0.296666   0.0112061  0.482462 
H  0.0879482 -1.01806   -3.53027   -0.321966   0.13805    0.0508504
H -3.54206   -0.987198   0.198276  -0.0453573 -0.365083  -0.161421 
H -4.98412    0.481976   1.43198   -0.892716  -0.200677  -0.187617 
36
Energy=-231.714663609 Properties=species:S:1:pos:R:3:forces:R:3
C -6.53111   -2.08433   -0.97514   -0.19417      0.318872    0.168641 
N -5.65537   -1.22094   -1.69441   -0.941918     0.0730999  -0.332103 
C -5.94654   -0.89198   -3.0702    -0.270014    -1.30563    -0.0790973
C -4.45813   -0.897933  -1.13892    1.73995      0.764606    0.920963 
C -4.36771   -0.265281   0.131614   0.755756    -0.280237   -0.642993 
C -3.13536   -0.0407196  0.713229   1.7327       0.387306    0.136307 
C -1.89439   -0.362843   0.0909259 -1.10103     -0.89683    -1.59401  
C -0.467975  -0.367615   0.411786   1.05588      2.77624     1.79332  
C  0.309626   0.744771   0.272103  -1.39051      2.00894    -0.333036 
C  1.50823    1.30875    0.884638   1.01799     -2.61736     0.0176821
C  2.20837    2.52077    0.82104   -0.611882     0.0889563  -0.4083   
C  3.4584     2.66022    1.40896    0.0484936   -0.420619    0.375725 
C  4.10026    1.5872     2.03215   -1.61661     -0.822759   -0.614678 
N  5.37343    1.69295    2.64855    1.08722      1.07763     0.571388 
O  6.34281    1.25217    2.06405   -0.357695    -0.285052    0.0473986
O  5.44292    2.31118    3.70501   -0.319364    -0.480386   -0.618445 
C  3.4262     0.347272   2.01537    0.753607     0.0494961   0.989883 
C  2.15281    0.247176   1.51347    1.58049     -0.187615    0.664351 
C -2.00483   -0.934994  -1.18026   -1.19861      0.119343   -0.300225 
C -3.22804   -1.15027   -1.78377   -0.68661     -0.113216    0.903947 
H -6.28953   -2.00351    0.0796055  0.00528109  -0.368373    0.0883806
H -6.48366   -3.10864   -1.34072    0.212327    -0.354114    0.125063 
H -7.54017   -1.75114   -1.11338   -0.830729     0.206788    0.0125504
H -5.06768   -1.12356   -3.62483    0.635263    -0.147599   -0.929368 
H -6.79239   -1.46716   -3.52889    0.638399     0.382806    0.778864 
H -6.12827    0.149908  -3.17246   -0.397701     1.01426    -0.0577322
H -5.21232    0.115655   0.675766  -0.349267    -0.276164   -0.0981539
H -3.09776    0.497521   1.65914   -0.00431973  -0.238337   -0.0696544
H -0.0757528 -1.19119    0.963608  -0.0605872   -0.600997    0.288992 
H -0.0381246  1.59421   -0.288758  -1.37947      0.00903831 -0.613236 
H  1.80041    3.38533    0.292614   0.000115551 -0.335393    0.182022 
H  3.96898    3.60095    1.38537    0.0387104    0.346384   -0.0862516
H  3.86945   -0.526512   2.50992    0.00529652   0.452384   -0.317713 
H  1.70126   -0.725015   1.54656   -0.0871999   -0.0494597   0.0585736
H -1.12925   -1.20694   -1.73119    0.355346    -0.108179   -0.125253 
H -3.27551   -1.70376   -2.68343    0.134854    -0.187837   -0.903803 
36
Energy=-232.334373327 Properties=species:S:1:pos:R:3:forces:R:3
C -1.74375    5.50911  -1.08393   -0.231626   0.0775025  0.150505  
N -1.15146    4.94942   0.0845809  0.650119   0.439222   0.782642  
C -0.216793   5.71486   0.876974  -0.790083   0.314974  -0.0534409 
C -1.29894    3.62049   0.32643   -0.646071  -2.08559    0.603503  
C -2.58177    3.01904   0.450026   0.79705   -0.468343   0.250365  
C -2.69985    1.65078   0.595989   0.277914  -1.04466    0.564233  
C -1.58777    0.764023  0.685253   0.740879   1.14477   -2.4523    
C -1.64032   -0.681125  0.403021  -0.126302  -1.52859    0.303225  
C -1.10144   -1.59258  -0.45747   -0.346778   3.08693    0.0523972 
C -1.10411   -3.02488  -0.565489  -1.32947   -1.34319    1.54225   
C -2.1559    -3.82019  -1.03924   -0.185884  -0.0392133 -0.149069  
C -2.13686   -5.20039  -0.889721   0.284002   0.0307074 -0.00673329
C -1.1054    -5.85065  -0.207839   0.240468   1.40619    0.231716  
N -1.08537   -7.25872  -0.0416827  0.679498  -0.573611   0.115856  
O -1.95276   -7.92489  -0.570338  -0.152805   0.174598   0.036722  
O -0.14639   -7.74118   0.581756  -0.462852   0.304227  -0.165192  
C -0.0940593 -5.03419   0.34229    0.491041  -1.03506   -0.430574  
C -0.0774992 -3.6823    0.106613   0.192414  -0.401571   0.344516  
C -0.335401   1.38219   0.615079  -0.268574   0.546863   0.0694469 
C -0.19909    2.75033   0.486909  -1.0352     0.247346  -0.278732  
H -1.98658    4.69651  -1.76077    0.105313   0.0708392 -0.309209  
H -1.09935    6.25869  -1.53998    0.192697  -0.18516   -0.206414  
H -2.65539    6.00432  -0.8156    -0.908153   0.530222  -0.0050477 
H -0.0347048  6.5958    0.307403   0.331871   0.947996  -0.242227  
H -0.578972   6.039     1.88715   -0.0606235 -0.509091  -0.679937  
H  0.706575   5.19909   0.9789     0.801908  -0.454195   0.348259  
H -3.50321    3.57008   0.493495   0.0808426  0.403059  -0.28746   
H -3.69217    1.22815   0.746174   0.139239   0.0333299 -0.275838  
H -2.23134   -1.04112   1.21401   -0.669411  -1.19763    0.399129  
H -0.510775  -1.27525  -1.29858    0.384995   0.959276  -0.256487  
H -3.02917   -3.37748  -1.52354    0.415583  -0.0081752  0.162021  
H -2.92849   -5.80179  -1.28705   -0.301493  -0.138617  -0.130357  
H  0.754929  -5.48932   0.868239  -0.572485   0.0824864 -0.152541  
H  0.729458  -3.13031   0.547395   0.152873   0.339655   0.00479346
H  0.560851   0.801799  0.678329   0.254641  -0.341193  -0.0755418 
H  0.756522   3.16439   0.304339   0.874465   0.213696   0.195517  
36
Energy=-232.163294598 Properties=species:S:1:pos:R:3:forces:R:3
C -6.48975   1.91209     0.269992  -0.369197  -0.167938    0.0638632 
N -5.75692   1.32753     1.34262   -0.500838   0.467897    0.66897   
C -6.16876   1.59146     2.70143    0.469489   1.08359    -0.440892  
C -4.57989   0.703033    1.07635    1.56657   -1.29354    -0.435329  
C -4.49524  -0.373516    0.150836   0.685471   0.189431    0.578757  
C -3.26923  -0.920948   -0.1726     0.945403  -0.474647    0.353411  
C -2.03688  -0.505839    0.410516  -0.895895   2.45241    -1.34883   
C -0.708621 -0.725946   -0.187561   1.11313   -0.710734   -0.0560076 
C  0.349846 -0.00757816 -0.662084  -1.98982    1.10472     2.74243   
C  1.75582  -0.339154   -0.781519   0.339811  -1.56475    -1.08294   
C  2.93514  -0.0358657  -0.0883791 -0.420945   0.343901    0.286681  
C  4.15979  -0.547975   -0.495387  -0.181942   0.00171921 -0.375571  
C  4.28182  -1.33259    -1.64482   -1.46076    0.457563   -0.160602  
N  5.5277   -1.85132    -2.08013    0.340928  -0.888393   -0.135643  
O  6.54832  -1.36109    -1.64011   -0.0879748  0.193822    0.0396824 
O  5.5109   -2.81979    -2.83174   -0.153283   0.607569    0.215418  
C  3.10267  -1.56103    -2.38608    0.821563  -0.970234   -0.187678  
C  1.88633  -1.12717    -1.92162    0.999358  -0.367699   -0.744721  
C -2.14917   0.517297    1.35712   -0.542745  -0.0674434  -0.0147308 
C -3.36864   1.06371     1.70516   -0.582708  -0.409281   -0.818279  
H -7.03504   2.75677     0.678106  -0.374035   0.00769233 -0.176735  
H -7.13924   1.18821    -0.219165  -0.466681   0.0180685  -0.00945431
H -5.81499   2.27932    -0.477111   0.483027   0.288208   -0.527411  
H -5.32085   1.39944     3.31609    0.58603   -0.121567    0.709146  
H -6.50065   2.64198     2.90863    0.197017  -0.678498   -0.460696  
H -6.93539   0.91345     2.98706   -0.966488  -0.523427    0.258113  
H -5.34751  -0.850792   -0.296842  -0.337574   0.365164   -0.0442007 
H -3.24427  -1.78135    -0.839642   0.0175639  0.30323    -0.0898099 
H -0.603841 -1.78367    -0.104763   0.973637  -1.02546    -0.196568  
H  0.285041  1.05996    -0.777045  -0.684448   0.607665    0.166754  
H  2.92901   0.625757    0.780734  -0.168264  -0.319101   -0.227671  
H  5.04949  -0.338978    0.0622783  0.224295   0.118224    0.235749  
H  3.13127  -2.18985    -3.28514    0.217      0.397298    0.368915  
H  1.03426  -1.34924    -2.53385   -0.311739  -0.0526059   0.0277475 
H -1.28066   0.89406     1.85497    0.415976   0.127853    0.0258419 
H -3.39862   1.92135     2.32284    0.0990588  0.499292    0.792289  
36
Energy=-233.192634255 Properties=species:S:1:pos:R:3:forces:R:3
C  0.249793   5.06473   2.34933  -0.365805   0.105556  -0.0410485
N  0.154277   3.76751   2.93038   0.480816   0.459782   0.714386 
C  0.614008   3.56504   4.2844    1.00968    0.56463   -0.489069 
C -0.162955   2.71239   2.13516  -0.7769    -1.51438   -0.984698 
C -1.36757    2.67865   1.37987   0.633931  -0.623311  -0.0924864
C -1.61381    1.63872   0.505051 -0.149945  -1.29262   -0.247056 
C -0.740547   0.52615   0.330075  0.707627   1.21074    1.13406  
C -0.81618   -0.642848 -0.488899 -2.6188    -0.588753  -0.783425 
C -2.01069   -1.26033  -0.720056  0.68598    0.642504   0.540649 
C -2.30111   -2.34513  -1.59196   0.711963  -0.607891  -0.768472 
C -1.35506   -3.27792  -2.03707   0.307089  -0.428337  -0.356702 
C -1.69799   -4.27305  -2.94249  -0.114176   0.162068   0.16732  
C -2.97776   -4.35135  -3.49726   0.0351792  1.076      0.672688 
N -3.32663   -5.36369  -4.42685  -0.846241  -0.0781586 -0.290557 
O -2.7174    -6.41457  -4.41616   0.317117   0.12494    0.0650127
O -4.28144   -5.1419   -5.16324   0.373234   0.0281915  0.251778 
C -3.89989   -3.35542  -3.11012  -0.49626   -0.854332  -0.257012 
C -3.57538   -2.43515  -2.14512  -0.395006  -0.104726  -0.444345 
C  0.412031   0.552861  1.12148   0.0314585  0.857122   0.511265 
C  0.665246   1.57574   2.0139   -0.56515    0.666592  -0.594322 
H  0.193388   4.95595   1.2712    0.239044   0.20222   -0.13817  
H  1.14946    5.58488   2.67359   0.251782  -0.112078  -0.193752 
H -0.584191   5.65652   2.66962  -0.691597   0.755254   0.161842 
H  1.15082    2.64555   4.28451   0.570335  -0.797151   0.367569 
H  1.30494    4.35539   4.67765  -0.677816  -0.426639  -0.625584 
H -0.213294   3.45655   4.94229  -0.828651   0.121634   0.730154 
H -2.15897    3.399     1.47657   0.237472   0.441656   0.101194 
H -2.57047    1.61254  -0.01455   0.248156   0.0992103 -0.0402715
H  0.0489941 -1.01491  -0.988556  0.529265  -0.0394404  0.0177334
H -2.90748   -0.929343 -0.22684  -0.041999   0.554129   0.227613 
H -0.316947  -3.23933  -1.69947  -0.463857   0.0174042  0.0336229
H -0.976505  -5.00242  -3.2486    0.280611  -0.212721  -0.0710501
H -4.92786   -3.3785   -3.49392   0.590961  -0.0478169 -0.0109131
H -4.33237   -1.71775  -1.89522  -0.116883   0.225305   0.275399 
H  1.12714   -0.240659  1.06613   0.219647  -0.31725   -0.1183   
H  1.6057     1.62783   2.49432   0.687737  -0.269332   0.574948 
36
Energy=-233.530687855 Properties=species:S:1:pos:R:3:forces:R:3
C -4.45164   -0.913429   0.473629   0.00104722 -0.921462   0.262352  
N -3.69633   -0.188071  -0.479818  -0.601934    0.245428  -0.931032  
C -4.39308    0.516427  -1.55493    0.390944   -0.332438   0.262064  
C -2.33646   -0.0147655 -0.316709   1.05041    -0.326303   0.59163   
C -1.43332   -1.1133    -0.272152  -0.169951    1.00074   -0.302434  
C -0.0763709 -0.929083  -0.0951011 -0.314282    0.495221   0.0806098 
C  0.483549   0.356103   0.0380327 -0.723458    0.268467  -0.0736911 
C  1.90068    0.606651   0.110399  -0.324332   -0.112648   0.00909097
C  2.85271   -0.343532   0.12321    0.215271    0.712768   0.114071  
C  4.26573   -0.128561   0.235986   0.746099   -0.345909   0.113326  
C  4.90056    1.09403   -0.0400585  0.0967319  -0.725429  -0.0591753 
C  6.27016    1.21804    0.0556226  0.114433   -0.309235   0.184983  
C  7.03112    0.109122   0.439746  -0.0455083  -0.224764   0.0852338 
N  8.45368    0.160222   0.577017   0.296405    0.646683  -0.399893  
O  9.03321    1.15982    0.160385  -0.34738    -0.458812   0.27403   
O  9.01995   -0.793717   1.08062   -0.0834991   0.158776  -0.0513809 
C  6.42045   -1.13125    0.70328    0.627952    0.921292   0.026628  
C  5.07737   -1.23835    0.624638  -1.24493     0.802921  -0.358045  
C -0.426937   1.44231    0.0476408  0.295981   -0.503295  -0.185355  
C -1.78343    1.25318   -0.0843792  0.0866558  -0.302793  -0.296305  
H -4.71875   -0.294951   1.30456   -0.397598    0.716249   0.76567   
H -3.85889   -1.71462    0.895066   0.299668   -0.354923   0.0342019 
H -5.36554   -1.36742    0.0999002 -0.0144489   0.087199  -0.456506  
H -5.46549    0.718629  -1.38811    0.676565   -0.0154689  0.375633  
H -3.8253     1.41716   -1.74502   -0.257854    0.412903  -0.182828  
H -4.32308   -0.107642  -2.44793   -0.115111   -0.0527471 -0.275431  
H -1.79538   -2.07486   -0.552027  -0.257095   -0.567804   0.233649  
H  0.572785  -1.78179   -0.0575519  0.0365428  -0.231752  -0.135726  
H  2.16643    1.64849    0.165054   0.125928    0.152197   0.0384305 
H  2.58163   -1.36457    0.0975799 -0.317336   -0.808225   0.0178901 
H  4.3228     1.90416   -0.424408  -0.221977    0.388721   0.0316586 
H  6.72496    2.17278   -0.147272   0.25383    -0.0516631 -0.0162481 
H  7.04027   -1.94729    0.993744   0.276571   -0.39095    0.105669  
H  4.59248   -2.16041    0.864135  -0.169068   -0.357684   0.00721647
H -0.0611174  2.45262    0.12607    0.156416    0.0646337  0.165284  
H -2.44673    2.09295   -0.0298165 -0.141686    0.32011   -0.0552731 
36
Energy=-231.984558485 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88015   0.28176   -1.1715     0.851089   -0.201718   0.0298179 
N  6.12544   0.13837    0.0188164 -0.106947   -0.0808814  1.09336   
C  6.69609   0.410391   1.33801    0.451918    0.171764  -1.1133    
C  4.76677  -0.0929447 -0.0613129 -1.48064    -0.301477  -0.822717  
C  4.23249  -1.2596    -0.676023   0.00833249  1.03007    0.878378  
C  2.87124  -1.47436   -0.762558  -1.13041     0.407937   0.479858  
C  1.94338  -0.555336  -0.235857  -0.392619    2.40851    1.8456    
C  0.488524 -0.520493   0.20712   -0.0753675  -1.89873   -2.36147   
C -0.450615  0.396394  -0.0873385  0.21945     1.79788    0.302149  
C -1.91436   0.521223  -0.0795988 -0.205915   -3.21212    0.891236  
C -2.82201   1.51742    0.317537   1.12146    -0.721659  -0.0840972 
C -4.17327   1.25501    0.392091  -0.172424   -0.593954  -0.29259   
C -4.64056  -0.0207837  0.0599649  0.34194     0.0213161 -0.0844064 
N -6.02847  -0.363471   0.0974341 -0.817977    0.180163   0.622271  
O -6.68824   0.0174486  1.06089    0.509626   -0.0400236 -0.659483  
O -6.48078  -1.03277   -0.814557   0.315934    0.128121   0.236254  
C -3.74944  -1.04083   -0.322537  -1.20761     0.675467  -0.117556  
C -2.43027  -0.76952   -0.410156   0.177941    0.944583   0.110778  
C  2.48001   0.630059   0.326098   0.771719   -0.357939  -0.340331  
C  3.83543   0.862529   0.371349   0.335515   -0.307823  -0.010446  
H  6.51386  -0.356004  -1.94829   -0.536843   -0.396588  -0.453372  
H  7.89406  -0.0484334 -0.987593   0.519058   -0.0762785  0.122295  
H  6.9506    1.28556   -1.58188   -0.225051    0.539944   0.0764316 
H  6.50275   1.41166    1.76092   -0.22316    -0.336004  -0.172635  
H  6.38364  -0.386891   1.99872   -0.235032    0.0804615  0.366507  
H  7.77678   0.323267   1.21021    0.0588671   0.0511567  0.150048  
H  4.90043  -2.0535    -0.916014   0.31619    -0.26268   -0.513548  
H  2.505    -2.36131   -1.24121   -0.0794939  -0.360578  -0.0404827 
H  0.207097 -1.51565    0.506264  -0.508323   -0.264749   0.332601  
H -0.166083  1.37885   -0.352829   1.38559     1.01684   -0.585702  
H -2.44673   2.45519    0.660443   0.150584    0.502462  -0.00954694
H -4.84465   2.04441    0.684726  -0.171622   -0.0953118  0.0481764 
H -4.15132  -1.99633   -0.567479  -0.204795   -0.48217   -0.0897579 
H -1.74386  -1.51903   -0.741462   0.170997   -0.249434  -0.00621005
H  1.82471   1.36443    0.764247  -0.0343933   0.0313187 -0.0699675 
H  4.20486   1.78838    0.764386   0.102415    0.252127   0.241858  
36
Energy=-232.96181986 Properties=species:S:1:pos:R:3:forces:R:3
C  5.56496    0.906908  -3.58358  -0.148819   0.466973   -0.234072 
N  5.03313   -0.312662  -3.09801  -0.847625  -1.19285    -0.361987 
C  5.6435    -1.59732   -3.44465   0.593385   0.819292    0.819006 
C  3.97107   -0.30833   -2.21602  -1.28705    0.690811    0.694647 
C  2.70901    0.255265  -2.55364   0.678269  -0.854001    0.549728 
C  1.65753    0.266171  -1.65873   0.136147  -0.147619    0.826173 
C  1.77754   -0.290964  -0.37104   1.50949   -0.478392   -0.0228787
C  0.786563  -0.425718   0.679331 -1.16377    0.879288   -0.393245 
C -0.166216   0.505211   0.866291  0.850287  -0.0956109   0.688022 
C -1.19529    0.605922   1.87709  -1.42744   -1.06105     0.3346   
C -1.0313     0.328022   3.24451  -0.273106  -0.235251   -1.03793  
C -2.12034    0.244438   4.08553  -0.644972   0.47117    -0.10288  
C -3.40257    0.446755   3.56469   0.280126  -0.0467993  -0.399244 
N -4.58385    0.386455   4.36852  -0.284754   0.0602768   1.16816  
O -4.60067    1.05179    5.40084   0.165868  -0.462531   -0.699343 
O -5.50099   -0.328542   4.00534   0.349323   0.341103   -0.151506 
C -3.59427    0.707816   2.19503  -0.219102  -0.119838    1.37106  
C -2.52087    0.805758   1.38278   1.73283    0.195138    0.0624418
C  3.05277   -0.801409  -0.021545 -0.433246  -0.0321373  -0.577553 
C  4.11191   -0.771064  -0.89937  -0.144979  -0.0580196  -0.438128 
H  6.62651    0.929591  -3.45353   0.964611  -0.118696    0.0477117
H  5.19043    1.74255   -3.00712  -0.336355   0.0915021   0.248521 
H  5.36082    1.13349   -4.62664  -0.196877  -0.165106   -0.479787 
H  4.98874   -2.47222   -3.60152  -0.118355   0.877339   -0.0911948
H  6.2776    -1.39499   -4.29717  -0.0155619 -0.318644   -0.340257 
H  6.29583   -1.83621   -2.60251   0.344126  -0.517418    0.0376907
H  2.529      0.514873  -3.5706    0.0219912  0.490561   -0.42173  
H  0.723456   0.708038  -1.9454   -0.304455  -0.0079265  -0.145793 
H  0.777078  -1.34033    1.24716   0.14765   -0.0315647   0.162358 
H -0.133381   1.41211    0.324899  0.162787   0.633503   -1.03691  
H -0.0607591  0.0806628  3.61153   0.440848   0.0755928   0.159619 
H -1.96009    0.045521   5.13162  -0.205397  -0.0433193   0.0922355
H -4.58886    0.856256   1.84398  -0.466799   0.00549748 -0.220422 
H -2.64418    1.04712    0.348755 -0.0348555 -0.0108168  -0.392052 
H  3.20547   -1.25933    0.941617 -0.0705534  0.104621    0.17501  
H  5.07341   -1.12655   -0.58743   0.246333  -0.205077    0.109934 
36
Energy=-232.235572995 Properties=species:S:1:pos:R:3:forces:R:3
C -1.09244   3.86819  -3.5323   -0.534046     0.503079  -0.341623 
N  0.25057   3.75058  -3.09652   0.405632    -0.205793  -0.511367 
C  1.20857   4.8253   -3.35237  -0.108713    -0.66946    0.355007 
C  0.608401  2.67085  -2.3142   -0.000207593 -1.32706    0.636362 
C  0.490858  1.32995  -2.77528   0.602506     1.06438    0.614474 
C  0.839131  0.256793 -1.97926   0.352134    -0.185053   1.20967  
C  1.33978   0.435888 -0.675337  0.0665564    2.01473    0.563695 
C  1.90262  -0.424976  0.386634 -0.924663    -2.54632   -0.55752  
C  1.12475  -1.25736   1.10177  -0.898294     0.754481   0.830342 
C  1.29343  -2.32613   2.09236   2.98264     -0.518529  -0.439776 
C  0.886629 -2.47883   3.42846   0.360409     0.518503  -1.1463   
C  1.38989  -3.49695   4.20979   0.126817    -0.666347  -0.440438 
C  2.31273  -4.39035   3.65616  -0.0517245    0.339802  -0.202804 
N  2.86968  -5.47264   4.40701   0.619709    -0.5204     0.306229 
O  4.06959  -5.6998    4.27562  -0.867248     0.23561   -0.0504468
O  2.12617  -6.13133   5.11242   0.0969059    0.387678  -0.104207 
C  2.75004  -4.24713   2.32607  -0.210242    -0.690277   1.23627  
C  2.23817  -3.25834   1.56331  -0.889943     0.669705   0.35504  
C  1.40294   1.77049  -0.20229  -0.0420249   -0.179017  -0.780873 
C  1.01341   2.83562  -0.981407  0.0605802   -0.0165754 -0.489528 
H -1.13466   3.91516  -4.60015  -0.126272    -0.0981339 -1.11142  
H -1.50013   4.8104   -3.19037  -0.310541     0.520851   0.349717 
H -1.78734   3.09581  -3.21364   0.459134    -0.276999   0.275218 
H  0.947377  5.54689  -4.14601  -0.372948    -0.553544   0.570375 
H  1.3671    5.30122  -2.39416   0.244299     0.809157   0.0754227
H  2.15152   4.35943  -3.645     0.0962592    0.0115683 -0.0753568
H  0.293903  1.16814  -3.80922  -0.475801    -0.121756  -0.413305 
H  0.728375 -0.74045  -2.35763   0.0742509   -0.291896  -0.166489 
H  2.97434  -0.525318  0.406075  0.220337     0.167604   0.165334 
H  0.075255 -1.13401   1.09906  -1.30965      0.774069  -0.809595 
H  0.258359 -1.73732   3.8681   -0.396551     0.263128   0.153237 
H  1.04618  -3.59646   5.22542   0.141523    -0.125506   0.0903357
H  3.45297  -4.95205   1.94731   0.397999    -0.30818   -0.16624  
H  2.52517  -3.16109   0.5382    0.157975     0.0725934 -0.285597 
H  1.79544   1.97719   0.779501 -0.0623326   -0.105655   0.161106 
H  1.03388   3.82772  -0.577093  0.11554      0.299552   0.145061 
36
Energy=-232.03871662 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0169641   5.21965   2.16571   -0.121393     0.699928  -0.579267 
N  1.15983     4.39002   2.27264    1.67789      0.206745   0.370685 
C  2.19908     4.67024   3.26483   -1.09353     -0.595614   0.371782 
C  1.26495     3.2392    1.51736   -0.466703    -0.967722  -1.34511  
C  1.29013     3.2669    0.0950288  0.351023    -0.45752    1.28357  
C  1.38202     2.10849  -0.650796   0.170015    -1.35476    0.1403   
C  1.46779     0.842094 -0.0410321  0.0138118   -0.505372   2.32355  
C  1.77445    -0.575776 -0.417867  -0.839946     0.358739  -2.65292  
C  0.831959   -1.50628  -0.65291   -1.44178     -0.522691   0.969835 
C  0.71571    -2.83397  -1.27183    3.29875      0.187739  -0.792169 
C -0.0184447  -4.00058  -0.999798   0.595906     1.10572    0.192176 
C  0.24189    -5.1743   -1.67428    0.243964     0.178203  -0.531359 
C  1.24763    -5.19489  -2.64607    0.118067     0.196654   0.0987521
N  1.57112    -6.37515  -3.38615    0.184166    -0.198107  -0.483527 
O  2.46689    -6.29097  -4.22231   -0.531373    -0.142018   0.548163 
O  0.930065   -7.38966  -3.17618    0.108521     0.223976   0.0728809
C  2.0095     -4.04443  -2.92333   -0.551403    -1.02704   -0.248328 
C  1.73531    -2.89524  -2.27088   -0.812514    -0.153351   0.432933 
C  1.38714     0.817098  1.37382    0.000664446  0.760934  -0.332195 
C  1.25081     1.96946   2.11324    0.142057     0.509484  -0.111349 
H -0.887274    4.64909   2.19924   -0.707329    -0.630276   0.232947 
H  0.00614521  5.7124    1.20241   -0.0424329    0.492506  -0.576372 
H -0.0650684   6.00227   2.91523    0.364834    -0.152924   0.231469 
H  3.25654     4.52243   2.98428   -0.69505      0.188728  -0.45892  
H  1.99864     5.67383   3.61475    0.412148     0.23588    0.0553739
H  1.99224     3.989     4.09245    0.379741    -0.0325221  0.537774 
H  1.41289     4.20773  -0.388476  -0.339568     0.450433  -0.306097 
H  1.38915     2.16785  -1.72147    0.121711     0.0446169 -0.329685 
H  2.78116    -0.714451 -0.773303   0.336424    -0.185792   0.0538073
H -0.146589   -1.3752   -0.276192  -1.11909      1.2801     0.718619 
H -0.715011   -3.99939  -0.191944  -0.44949      0.0429835  0.268373 
H -0.349052   -6.04707  -1.45385    0.119515    -0.163258  -0.0872267
H  2.76405    -4.10731  -3.67244    0.397722    -0.0641399 -0.31869  
H  2.2737     -2.00058  -2.49978    0.198356     0.181842  -0.0611923
H  1.4666     -0.118205  1.90257   -0.100602    -0.135266  -0.0328173
H  1.14976     1.91078   3.17837    0.0769199   -0.0568381  0.34423  
36
Energy=-231.913339739 Properties=species:S:1:pos:R:3:forces:R:3
C  1.36289   -1.09143    5.76005   0.490346  -0.0958414   0.814593 
N  1.7048    -1.74305    4.54947   0.52707   -0.553482    0.436691 
C  1.92441   -3.18859    4.53762  -0.0437505  0.530404   -0.444868 
C  1.66781   -1.03724    3.36357  -0.123677   1.0786     -0.817884 
C  2.50411    0.0892099  3.12669  -0.760676  -0.897644   -0.334408 
C  2.44924    0.796079   1.94182  -0.392829  -0.0351093  -0.962918 
C  1.5714     0.430274   0.9033   -1.15275   -3.14394    -2.05603  
C  1.58772    0.590141  -0.622959  0.721084   2.60184     1.78588  
C  0.742967   0.282176  -1.62342  -1.69877   -0.364284    0.750063 
C  0.450306   0.818311  -2.95129   3.05452    0.836149   -0.500394 
C -0.719729   1.10035   -3.67615   0.794482  -0.794254    0.754291 
C -0.654695   1.62801   -4.94803   0.569345   0.166393   -0.0516459
C  0.596537   1.88977   -5.51566   0.104798  -0.164516    0.0897717
N  0.739331   2.43906   -6.82839   0.332749   0.228338   -0.277021 
O  1.86737    2.46152   -7.31384  -0.699226  -0.0364874   0.221965 
O -0.249567   2.88197   -7.38533   0.0729212 -0.170685    0.12535  
C  1.78317    1.59844   -4.81715  -0.690868   0.442336   -0.82593  
C  1.70944    1.09896   -3.56551  -0.918941   0.0919555   0.272027 
C  0.702923  -0.658517   1.16637   0.29845   -0.00971206  0.944824 
C  0.728428  -1.33375    2.36498   0.224337   0.056359    0.133247 
H  1.68767   -0.0722049  5.76299   0.139922   0.789556   -0.224088 
H  1.89607   -1.56161    6.57584   0.182317  -0.273171    0.381064 
H  0.310944  -1.09768    6.03273  -0.519198  -0.159572   -0.255032 
H  1.95035   -3.69191    5.51985  -0.351173   0.685467   -0.433869 
H  1.16381   -3.59312    3.88366  -0.237152  -0.745021    0.0725382
H  2.89123   -3.3682     4.06349   0.148755  -0.113534   -0.0282575
H  3.30022    0.277887   3.80834   0.164215   0.387255    0.504614 
H  3.0887     1.64556    1.80251   0.371111   0.151271   -0.08116  
H  2.33383    1.35535   -0.752598  0.274662   0.516833   -0.914186 
H  0.0322109 -0.489536  -1.49716  -0.965529  -0.850894    0.94384  
H -1.6633     0.808024  -3.27359  -0.46256    0.0852538   0.29209  
H -1.56985    1.8477    -5.47125   0.067815   0.0335329  -0.196749 
H  2.71291    1.81588   -5.28913   0.437027   0.0639996  -0.262193 
H  2.59928    0.913003  -3.00313   0.264087  -0.112508    0.0810329
H  0.0210888 -1.0011     0.40583  -0.0448993  0.101579    0.0795933
H  0.0286425 -2.12464    2.54649  -0.178023  -0.326463   -0.0168377
36
Energy=-233.266738313 Properties=species:S:1:pos:R:3:forces:R:3
C  6.17317   -0.130075  2.7553      0.659292    0.0805368   0.469607  
N  5.78652   -0.829832  1.58556     0.00562641  0.144748   -1.02559   
C  6.69828   -1.78389   0.954672   -1.01791     0.0521387   0.224428  
C  4.49672   -0.685072  1.1151     -1.25855     0.638747   -0.212751  
C  3.97792    0.574272  0.703607    0.0382664  -1.11772    -0.134536  
C  2.6818     0.709919  0.247253   -0.273212   -0.532238    0.214522  
C  1.81191   -0.393546  0.154553    0.65292    -0.961126    0.47483   
C  0.463786  -0.404082 -0.364095    0.189761    0.789441   -0.0630887 
C -0.29028    0.707598 -0.43424    -0.538807   -0.665216    0.219165  
C -1.65257    0.808296 -0.878633   -0.534739    0.420456   -0.783715  
C -2.46024   -0.302205 -1.17597     0.288121    0.735538   -0.303486  
C -3.71841   -0.138502 -1.71498    -0.274397    0.513697    0.214919  
C -4.19339    1.15397  -1.96037     0.386774   -0.0272178   0.0509589 
N -5.49116    1.3967   -2.51008    -0.597084    0.305747   -0.572209  
O -5.56735    2.13024  -3.4923      0.216701   -0.424163    0.752515  
O -6.45496    0.891164 -1.96255     0.364196   -0.10003    -0.13721   
C -3.39611    2.28154  -1.68867    -1.04761    -0.794001   -0.350451  
C -2.17285    2.11223  -1.14419     1.00576    -1.18064     0.695451  
C  2.31668   -1.63458   0.617112    0.16202     0.501792   -0.393734  
C  3.59411   -1.75877   1.11311     0.227451    0.246178   -0.273514  
H  6.94459    0.576101  2.53051     0.724837    0.855614   -0.175933  
H  6.6186    -0.823449  3.45652     0.125668   -0.472882    0.441977  
H  5.39465    0.400961  3.29649    -0.400691   -0.178973   -0.435824  
H  7.72184   -1.43955   0.725487   -0.537886    0.226959    0.51498   
H  6.68669   -2.64785   1.60526     0.693793   -0.589633    0.0938398 
H  6.24463   -2.08273   0.00772572  0.0368393   0.0515033   0.0162773 
H  4.6579     1.38544   0.586758    0.258801    0.512511    0.3038    
H  2.32263    1.67689  -0.0458118   0.0174031   0.232406   -0.22114   
H  0.0944213 -1.34092  -0.744797    0.0013694  -0.139053    0.0931459 
H  0.0687921  1.61675  -0.0327781   0.586468    0.735316    0.233494  
H -2.05251   -1.28277  -1.0756      0.0303903  -0.383748    0.223268  
H -4.31892   -1.00921  -1.91698    -0.183244    0.0693352  -0.12563   
H -3.80043    3.24599  -1.89075    -0.137501    0.47192    -0.142076  
H -1.57109    2.95841  -0.890144    0.239583    0.306068    0.0233459 
H  1.70846   -2.52164   0.554902   -0.210224    0.00748685  0.0806712 
H  3.92882   -2.7027    1.49405     0.0998103  -0.331493    0.00969189
36
Energy=-231.896806678 Properties=species:S:1:pos:R:3:forces:R:3
C  3.26602   3.21659   -4.32681   0.302332   0.549278    0.0671513
N  2.79616   1.88068   -4.2902   -0.172508  -0.119367   -0.978083 
C  3.07377   0.974437  -5.40348  -0.433097   0.16527     0.513162 
C  2.19129   1.40223   -3.14516  -0.680261   0.058229    1.28959  
C  1.00631   1.98469   -2.61509   0.887441  -1.02918    -0.344546 
C  0.417205  1.50644   -1.46147   0.103959  -1.02703     0.896695 
C  0.9527    0.410294  -0.758162  1.97531   -1.46227    -0.453395 
C  0.558685 -0.540498   0.336147 -1.67835    1.92691     1.00604  
C  1.00754  -0.465499   1.60196   1.62741    0.604677    0.972471 
C  0.637076 -0.946623   2.94033  -2.53762   -1.97879    -1.57923  
C  1.27534  -1.06407    4.18644  -0.0848527  0.073107   -1.43653  
C  0.661909 -1.71098    5.23788  -0.815604   0.0756526  -0.0680199
C -0.616105 -2.24952    5.05632   0.273509   0.129501   -0.347584 
N -1.31353  -2.9259     6.10581  -0.466578  -0.72751     0.47896  
O -1.77032  -4.03984    5.86265   0.336221   0.883638   -0.010501 
O -1.44563  -2.35512    7.174     0.287678  -0.0989897  -0.31947  
C -1.26839  -2.16132    3.81228   0.0715679 -0.302135    1.33196  
C -0.667635 -1.51034    2.79403   0.729144   0.429826    0.542133 
C  2.16275  -0.130462  -1.26045  -0.250649   0.650107   -0.48628  
C  2.77214   0.376239  -2.38524  -0.226976   0.246582   -0.366422 
H  3.65568   3.44177   -5.29725   0.0642522  0.107338   -0.747044 
H  4.10187   3.33724   -3.65029   0.479171   0.139104    0.562196 
H  2.54956   3.99433   -4.07622  -0.457287  -0.0909285   0.0709573
H  3.73337   1.36356   -6.19865  -0.143413   0.0086833   0.826776 
H  3.45265   0.0646744 -4.95783   0.389367  -0.372678   -0.339333 
H  2.1182    0.73389   -5.87341  -0.13109   -0.124032   -0.251594 
H  0.477883  2.68728   -3.21604  -0.0888507  0.634086   -0.0662303
H -0.470631  1.97678   -1.0867   -0.340542   0.0834755   0.0307614
H -0.337023 -1.09113    0.104757 -0.189095  -0.286056   -0.102183 
H  1.90282   0.05345    1.81604   1.18029    1.25561    -0.76881  
H  2.28546  -0.735979   4.28561   0.425506   0.302151    0.0998267
H  1.17101  -1.77042    6.18489  -0.0927332 -0.131252    0.0930676
H -2.24131  -2.58515    3.72146  -0.464473  -0.279241   -0.0595635
H -1.16625  -1.39496    1.85555  -0.186079  -0.0636848  -0.10372  
H  2.61356  -0.982849  -0.779935  0.0432263  0.00481573  0.160031 
H  3.70853  -0.0288304 -2.71273   0.263672  -0.234893   -0.113248 
36
Energy=-232.525148397 Properties=species:S:1:pos:R:3:forces:R:3
C  6.61406    -1.98196     0.29466   0.0959948  -0.252383    0.658468  
N  6.05015    -0.790109   -0.222253 -0.248513    1.48795    -0.501065  
C  6.88076     0.251574   -0.82787   0.476358   -1.32339    -0.0771211 
C  4.68049    -0.631419   -0.291174 -1.42921    -0.499035    0.499193  
C  3.85685    -0.651091    0.868844  0.213632    0.393904   -1.007     
C  2.48627    -0.504798    0.786983  0.312802   -0.00758994 -0.553181  
C  1.83582    -0.316493   -0.447682  0.925138    0.282669    0.259926  
C  0.431101    0.00708833 -0.51612  -0.837835   -0.0918695  -0.202107  
C -0.378109    0.376762    0.492785 -0.0717812  -0.494589    2.00464   
C -1.80408     0.642752    0.725145 -0.520181    0.130428   -3.3619    
C -2.71954     0.320032    1.74089   1.25245    -0.0571393  -0.842108  
C -4.06969     0.5427      1.57403  -0.227031    0.569209   -0.660499  
C -4.52649     1.104       0.377123  0.755105   -0.210585    0.193192  
N -5.91088     1.37406     0.140936 -1.40287    -0.23887    -0.323898  
O -6.57865     0.505065   -0.413654  0.72095     0.643173    0.484765  
O -6.35101     2.45956     0.475978  0.356884   -0.449848   -0.0484454 
C -3.63143     1.41844    -0.662531 -1.35594     0.122973    0.735054  
C -2.30953     1.21378    -0.483117  0.207001   -0.298865    1.01164   
C  2.65521    -0.352545   -1.60364  -0.50826     0.112568    0.592342  
C  4.01555    -0.542945   -1.52306   0.0437772   0.183343    0.42821   
H  6.70438    -2.72658    -0.468023  0.235224   -0.710353   -0.862833  
H  5.96164    -2.417       1.04029  -0.305735    0.0531226   0.315001  
H  7.58982    -1.87491     0.760959  0.141114    0.438284    0.0154513 
H  6.5001      0.737401   -1.74321  -0.231168   -0.301443    0.679669  
H  7.1202      0.962862   -0.049055  0.00925042  0.609822   -0.00387382
H  7.80724    -0.257366   -1.10068   0.207041    0.203379   -0.175697  
H  4.32856    -0.605934    1.8225    0.238524   -0.381433    0.509958  
H  1.89674    -0.533969    1.68227  -0.0549416   0.077353    0.23048   
H  0.0419382  -0.118327   -1.51204  -0.359489    0.0613019  -0.265808  
H  0.00656089  0.470196    1.47256   1.45014    -0.167236    0.98342   
H -2.37276    -0.194983    2.60826   0.177442   -0.0862892   0.480492  
H -4.74385     0.299065    2.37758  -0.147676   -0.00947094 -0.0649897 
H -4.02507     1.84531    -1.55545  -0.175815    0.181081   -0.486087  
H -1.61072     1.48755    -1.24429   0.134373    0.0280416  -0.250734  
H  2.22208    -0.195029   -2.57743  -0.206705   -0.0849726  -0.0878899 
H  4.59897    -0.607656   -2.41949   0.12995     0.0867545  -0.306668  
36
Energy=-232.602102572 Properties=species:S:1:pos:R:3:forces:R:3
C -3.23392    3.13325    1.71445   -0.880327   0.264578   0.137387 
N -2.4424     3.29419    0.550436  -0.207264   0.796164  -0.269719 
C -2.62338    4.45814   -0.315652   0.124081  -0.614913   0.153675 
C -1.38493    2.43403    0.331889   0.838735  -1.18409    0.177498 
C -1.57077    1.03355    0.162949   0.525168   1.08617   -0.295096 
C -0.504434   0.180533  -0.0417316  0.742333   0.288547   0.155566 
C  0.819726   0.655328  -0.105806  -0.214109   1.48936    0.306275 
C  2.04662   -0.0708259 -0.366048  -0.0806339 -1.82726   -0.176444 
C  2.20346   -1.34817    0.0253278 -0.0174164 -0.285011   1.48421  
C  3.25006   -2.37366   -0.0187189  1.60422    1.02781   -2.34377  
C  4.03067   -2.98725    0.975318  -0.767569   0.882385  -0.684135 
C  5.12767   -3.75265    0.642027  -0.0964262 -0.419658  -0.752558 
C  5.45819   -3.92173   -0.706478  -0.357753   0.359438   0.160789 
N  6.57691   -4.70914   -1.12333    0.950788  -0.225306  -0.420452 
O  7.41933   -4.17209   -1.83786   -0.786722  -0.285052   0.480172 
O  6.6241    -5.87585   -0.775731  -0.0861235  0.441019   0.124678 
C  4.70308   -3.30203   -1.71972    1.00352   -0.97118    0.55384  
C  3.62019   -2.56946   -1.38478   -0.445318   0.0769673  1.1382   
C  1.00321    2.0429     0.117609  -0.430294  -0.427484  -0.359416 
C -0.0568972  2.88427    0.365625  -0.32523   -0.205883  -0.236227 
H -3.75008    2.19635    1.70481   -0.346423  -0.937639   0.0668425
H -4.0115     3.88573    1.71694   -0.183051   0.31726   -0.0175244
H -2.72279    3.21242    2.67021    0.567002   0.0662473  0.105328 
H -3.21209    5.29157    0.10577    0.538039  -0.542175   0.181276 
H -1.63184    4.76316   -0.621629   0.0881588  0.545047  -0.133752 
H -3.15006    4.11775   -1.20927   -0.159813   0.0797442 -0.247706 
H -2.5618     0.670191   0.0220396 -0.502839  -0.260539   0.296487 
H -0.68234   -0.870771  -0.155899  -0.0842912 -0.267263  -0.173104 
H  2.80048    0.41585   -0.960926   0.176869   0.180725   0.130317 
H  1.47177   -1.80916    0.632583  -1.48965    0.178802   0.724963 
H  3.82796   -2.77357    2.00054   -0.186179  -0.011512   0.459417 
H  5.69624   -4.22251    1.42656    0.166855  -0.0483434 -0.0819804
H  4.99182   -3.46033   -2.73266    0.168106  -0.0152655 -0.506856 
H  3.0092    -2.128     -2.14272   -0.131676   0.210768  -0.238046 
H  1.98954    2.47277    0.0622439  0.165634  -0.0990578  0.111777 
H  0.121683   3.92033    0.572634   0.119596   0.336603  -0.0119118
36
Energy=-233.863428565 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72695   -0.185458  1.43543   -0.0469314  0.635578  -0.029717   
N  6.05905   -0.685091  0.268423   0.235576   0.0394873  0.0907873  
C  6.84638   -1.29084  -0.769939  -0.390244  -0.0169684 -0.162821   
C  4.70365   -0.537504  0.125037  -0.624703  -0.0581235 -0.249049   
C  4.05009    0.674037  0.397687  -0.263123   0.321037  -0.443774   
C  2.69057    0.814893  0.215431  -0.410281  -0.337024   0.07522    
C  1.8731    -0.261968 -0.176038   0.552289  -0.243559   0.10488    
C  0.445824  -0.272576 -0.276205  -0.322228   0.83831    0.0644966  
C -0.376861   0.764642  0.0129611  0.150559  -0.589766  -0.219873   
C -1.81434    0.746374 -0.0673522  0.185501  -0.230121   0.165351   
C -2.56696   -0.447516 -0.196182   0.510336   0.914018  -0.196741   
C -3.92564   -0.378644 -0.249791  -0.46825   -0.290611  -0.0231528  
C -4.57843    0.848207 -0.171713  -0.371571   0.100859   0.118006   
N -6.01943    0.889943 -0.237038   0.452882  -0.446457  -0.509462   
O -6.60577   -0.138941 -0.536329   0.163373   0.239711   0.243652   
O -6.55555    1.95845  -0.0543488 -0.264913   0.313922   0.179118   
C -3.86044    2.03218  -0.024027   0.237245   0.148104   0.138596   
C -2.47671    1.97657   0.0490421 -0.809611  -0.320418  -0.0849883  
C  2.53862   -1.46571  -0.450044  -0.0604932  0.202349  -0.0151548  
C  3.89107   -1.59811  -0.33109    0.496754   0.202564   0.370579   
H  7.09984   -1.026     2.01452    0.347434  -0.123379   0.119008   
H  5.98641    0.327901  2.05177    0.162252   0.044459   0.00702532 
H  7.55596    0.523459  1.21124   -0.402268  -0.44581    0.000741483
H  7.53088   -2.06264  -0.407522  -0.136719   0.0166363  0.103439   
H  6.12695   -1.71474  -1.47414    0.391012  -0.10819   -0.104143   
H  7.4344    -0.525223 -1.29322    0.0465906 -0.0432149  0.0425876  
H  4.61003    1.58067   0.584111   0.147019  -0.198329   0.308113   
H  2.20834    1.76311   0.385657   0.16567    0.170816   0.0501578  
H  0.0125775 -1.18463  -0.641731  -0.0278668 -0.263563  -0.0045901  
H  0.0566711  1.70033   0.304582   0.0929073  0.281962   0.127686   
H -2.0863    -1.39645  -0.309789   0.204544  -0.180329   0.12838    
H -4.49911   -1.28972  -0.339915  -0.158396   0.0891502 -0.0332111  
H -4.39347    2.97765   0.0510372  0.116987  -0.266226  -0.0405029  
H -1.914      2.8818    0.190073   0.0853431  0.0749149 -0.0393065  
H  1.96553   -2.31773  -0.753623  -0.209666  -0.288712  -0.103853   
H  4.32455   -2.56674  -0.488341   0.222991  -0.183078  -0.177484   
36
Energy=-233.149511006 Properties=species:S:1:pos:R:3:forces:R:3
C -3.52753    1.65049    2.77859   0.276144   0.625033   0.201265 
N -2.57881    0.624724   3.10328   0.252423   0.030575   0.490671 
C -2.71103   -0.10628    4.33421  -0.911918  -0.409454  -0.384057 
C -1.50183    0.386246   2.28922   0.75415   -0.223743  -0.486769 
C -0.708485   1.42339    1.77516   0.587303  -0.0368473  0.226884 
C  0.391632   1.16378    0.985431  0.149113  -0.481596  -0.414055 
C  0.734589  -0.141837   0.586829 -0.945602   0.1535     0.365312 
C  1.76205   -0.514885  -0.336591  1.43586    0.846536  -0.701576 
C  2.55246    0.332301  -1.03928  -0.490868  -0.0804791  1.64334  
C  3.67004    0.0596746 -1.91896   0.254809  -1.33044   -0.736184 
C  4.94693   -0.405274  -1.51675  -1.47113    0.745201  -0.118686 
C  5.85618   -0.765028  -2.4641    0.601675  -0.268176  -0.583844 
C  5.54051   -0.687499  -3.81752  -0.125208   0.328005   0.158573 
N  6.54986   -1.04925   -4.78398  -0.129818   0.26403   -0.937775 
O  7.01297   -0.172834  -5.49768  -0.326449  -0.370328   0.611938 
O  6.81059   -2.22598   -4.88325   0.23084   -0.11621    0.215081 
C  4.28508   -0.253371  -4.23531   0.251694   0.0499282 -0.150489 
C  3.34256    0.100505  -3.28159   0.862481  -0.141708   0.0302599
C -0.0628778 -1.16962    1.11094   0.273365   0.245727  -0.132918 
C -1.11695   -0.927001   1.94213  -0.55035    0.554404   0.165659 
H -4.33114    1.21954    2.18751  -0.431906  -0.031294  -0.0125978
H -3.0205     2.3835     2.14816  -0.202504   0.127028   0.068803 
H -3.94458    2.17458    3.66825   0.341558  -0.435971  -0.502653 
H -1.9691     0.13233    5.10114   0.052699   0.206991  -0.15016  
H -3.71682    0.138984   4.68263   0.165286  -0.253659   0.392411 
H -2.66656   -1.18501    4.13388  -0.0176052  0.12825    0.220696 
H -0.824019   2.44047    2.12513  -0.337002  -0.0188485 -0.144761 
H  1.01814    1.96676    0.634214 -0.0586706  0.219152   0.0732599
H  1.92712   -1.57138   -0.435209  0.0137517 -0.301816  -0.14851  
H  2.44192    1.38712   -0.885483 -0.369673   0.509709   0.0419748
H  5.23037   -0.424768  -0.4854   -0.154322  -0.0674488  0.346369 
H  6.82651   -1.12697   -2.15669   0.063656   0.0138918 -0.101232 
H  4.05589   -0.216526  -5.29822   0.0476606  0.0155725  0.270491 
H  2.3613     0.411341  -3.59222  -0.0976507  0.0292976  0.0313473
H  0.154241  -2.18303    0.841877  0.0949274 -0.354505  -0.108676 
H -1.72627   -1.75517    2.24827  -0.0887181 -0.170304   0.260602 
36
Energy=-231.981447139 Properties=species:S:1:pos:R:3:forces:R:3
C  4.23259     4.61442  -2.12555   -0.24871     0.139055    -0.238297  
N  4.48879     3.28893  -1.64016    0.100617    0.499385    -0.819532  
C  5.83401     2.78321  -1.65078   -0.0986826  -0.43974      0.616292  
C  3.44169     2.49359  -1.25224   -0.585432   -0.768679     0.31255   
C  2.26783     2.37869  -2.01261    0.244228   -0.440239    -0.0215694 
C  1.23806     1.54768  -1.62491   -1.06744    -1.06699      1.19325   
C  1.2705      0.832052 -0.413313   1.94715    -0.80525      1.72983   
C  0.535127   -0.108421  0.526511  -2.57758    -0.565855    -2.46997   
C  0.441218   -1.45919   0.473079   0.731263    1.2351      -1.63374   
C -0.632056   -2.34107   0.886383  -0.383987    0.0514986    1.64408   
C -1.54432    -3.07411   0.0871162  1.22128     1.10898      0.449286  
C -2.51787    -3.81122   0.689193  -0.405707   -0.462468     0.180372  
C -2.61905    -3.85651   2.07668   -0.198434    0.199948     0.245218  
N -3.69324    -4.60998   2.67898    0.71573    -0.187376     0.598447  
O -3.88211    -4.47424   3.87809   -0.0305329   0.124869    -0.513115  
O -4.27651    -5.40308   1.97662   -0.349264   -0.0244798   -0.188455  
C -1.72103    -3.16102   2.88227    0.0538898  -0.0320427    0.159895  
C -0.713604   -2.41932   2.28384   -1.01426    -0.664083     0.0448157 
C  2.45065     0.951454  0.334993   0.595516    0.659675    -0.563206  
C  3.49958     1.7237   -0.070234   0.434386    0.883168    -0.386164  
H  5.18638     5.07333  -2.37168   -0.0882804   0.0775875   -0.215557  
H  3.79737     5.19295  -1.30842   -0.222438    0.230147    -0.0466437 
H  3.54619     4.66372  -3.00107    0.446816   -0.0600093    0.399269  
H  6.55571     3.45558  -2.12262   -0.370097   -0.0246626    0.169222  
H  6.08187     2.63059  -0.597959   0.717198   -0.132579    -0.0227179 
H  5.87992     1.81267  -2.16236    0.0255037   0.091097     0.017576  
H  2.20589     2.79349  -3.0098    -0.00450936  0.299161     0.224942  
H  0.361284    1.43459  -2.24064   -0.0902555   0.0877326   -0.218608  
H -0.219556    0.437635  1.06076   -0.541255    0.0350025    0.328077  
H  1.23189    -2.01261   0.0071734  0.376327   -0.0215814   -0.842146  
H -1.51858    -3.01391  -0.980648   0.223993    0.0702685   -0.301522  
H -3.20798    -4.37618   0.079577  -0.106526    0.000328812  0.120416  
H -1.81013    -3.22458   3.96472   -0.0326107   7.85603e-06 -0.275092  
H  0.00139586 -1.90032   2.89654    0.0332886   0.0854876    0.00783348
H  2.53037     0.426864  1.26504    0.172619   -0.126653     0.312638  
H  4.34218     1.8246    0.586053   0.376189   -0.0558061    0.00232457
36
Energy=-233.075549058 Properties=species:S:1:pos:R:3:forces:R:3
C  4.03155    4.92569  -1.172    -0.428321    0.524106   -0.23564   
N  3.72869    3.76977  -1.96593   0.529112   -0.863889   -0.203788  
C  4.08151    3.73278  -3.35904   0.492044    0.641203    0.0952838 
C  3.0679     2.70221  -1.41535  -0.401039   -0.706301    0.338379  
C  1.92309    2.86069  -0.619351 -0.328697   -0.153887   -0.259963  
C  1.25093    1.7738   -0.101479 -0.0342321  -0.986504    0.216758  
C  1.71491    0.456159 -0.27377   0.748644    0.246697   -1.08144   
C  1.19416   -0.805611  0.181487 -1.99125     0.0970715   1.2482    
C -0.0841877 -0.978816  0.59631   1.28265     1.17041     0.263056  
C -0.664102  -2.09125   1.31696  -0.197643   -1.29853    -0.077384  
C -0.751938  -2.26632   2.72054   0.445499    0.530402   -1.60913   
C -1.28338   -3.41655   3.2187   -0.322732   -0.761982    0.387293  
C -1.74587   -4.41364   2.3647    0.162223   -0.111821   -0.362989  
N -2.26786   -5.64555   2.90698  -0.87643     0.224091    0.274279  
O -3.39345   -5.96952   2.56048   0.614955    0.0348919  -0.153067  
O -1.60759   -6.23162   3.73346   0.183108    0.0137186  -0.0260503 
C -1.6887    -4.25459   0.982474 -0.289195   -0.00275419  0.0443312 
C -1.16549   -3.0813    0.46018  -0.210299   -0.477776    0.820889  
C  2.8568     0.310726 -1.07496  -0.0519364   0.295399    0.134208  
C  3.4939     1.3754   -1.64188   0.235796    0.718108    0.1476    
H  4.36952    4.61321  -0.187608  0.222361   -0.00374378  0.0814423 
H  3.0964     5.47179  -1.03386   0.0149628   0.55164     0.141814  
H  4.77825    5.61047  -1.63416  -0.489114   -0.737157    0.164362  
H  3.94848    2.76338  -3.84704  -0.174014    0.238948    0.390568  
H  3.45385    4.49106  -3.83257   0.0319608  -0.0359459  -0.559505  
H  5.13181    4.03379  -3.46863  -0.0373067  -0.0578176  -0.182058  
H  1.42964    3.81976  -0.535949  0.35638     0.101395    0.199007  
H  0.347926   1.90735   0.470711 -0.101855    0.19894     0.0694899 
H  1.87719   -1.6299    0.266121  0.2261     -0.0938179   0.0234662 
H -0.787587  -0.184898  0.443241 -0.178184    0.54866    -0.0182025 
H -0.356475  -1.53717   3.39609   0.0702277   0.362571    0.0392179 
H -1.35743   -3.546     4.28865   0.00557579 -0.144735    0.00168684
H -2.07118   -5.04096   0.33516   0.111389    0.184852    0.16705   
H -1.14133   -2.9367   -0.604943  0.104017    0.0313627  -0.0789189 
H  3.2524    -0.670334 -1.24096   0.116483   -0.335488   -0.0760311 
H  4.40214    1.19671  -2.18412   0.158761    0.0576781  -0.324211  
36
Energy=-232.37383806 Properties=species:S:1:pos:R:3:forces:R:3
C  3.13697   -3.83808    3.63169    0.599805   -0.307905   -0.24479   
N  2.04116   -3.96392    2.71451   -0.0686791  -0.599075   -0.287303  
C  1.24948   -5.16361    2.73377   -0.729412    0.506424    0.509744  
C  1.7949    -2.98919    1.78245   -0.126958    0.593506   -0.690216  
C  2.8155    -2.42712    1.00029   -0.161672   -0.369054   -0.688772  
C  2.54516   -1.47181    0.0434023 -0.489445    0.654299   -0.0489124 
C  1.25162   -0.951382  -0.149063   0.738465    0.911334    2.22864   
C  0.924148   0.364302  -0.738326   0.232823    0.330695   -1.53282   
C  1.23401    1.67185   -0.563527   1.20729    -0.53401     1.55501   
C  0.917698   2.89675   -1.28444   -0.849636   -1.19196    -1.33033   
C  1.43502    4.21094   -1.16741   -0.43499    -1.79426     0.552361  
C  1.01391    5.17451   -2.03219   -0.296094    0.633486   -0.598319  
C  0.0897888  4.8788    -3.03017   -0.208431   -0.438177    0.101222  
N -0.374169   5.9139    -3.92289    0.703027    0.683185   -0.520519  
O  0.253747   6.06901   -4.95905   -0.40001    -0.273008    0.463864  
O -1.29268    6.61408   -3.56429   -0.0824367  -0.237483    0.053457  
C -0.416269   3.58983   -3.17704   -0.0202325   0.00370426 -0.122977  
C  0.0159257  2.59378   -2.31434   -0.25522     1.42618    -0.676639  
C  0.239908  -1.52453    0.635105   0.182853    0.224216   -0.588506  
C  0.487753  -2.51309    1.54183    0.620068   -0.502799    0.433688  
H  2.92015   -3.04982    4.3476    -0.0267142   0.0474808   0.377239  
H  4.00916   -3.52095    3.05677    0.310085   -0.0810232   0.238956  
H  3.38737   -4.78266    4.16569   -0.403121    0.620553   -0.494605  
H  1.81182   -6.08366    2.55255    0.199503    0.168473    0.0353632 
H  0.806328  -5.17409    3.73211   -0.304702   -0.676267    0.0925407 
H  0.439326  -5.10239    1.99508    0.31467     0.00520965  0.170537  
H  3.81144   -2.84944    0.994897  -0.00798877  0.102394    0.339859  
H  3.33141   -1.08105   -0.58091    0.210102    0.0407819   0.0436687 
H  0.368456   0.0811185 -1.61249   -0.702898    0.380295   -0.582299  
H  1.85312    1.94814    0.266459   0.491648   -0.401619    0.780814  
H  2.10634    4.47425   -0.377215   0.300267   -0.104449    0.229083  
H  1.41466    6.17415   -1.94753   -0.0771978   0.0453222  -0.0370674 
H -1.12541    3.37899   -3.97475    0.152191    0.0482887   0.202409  
H -0.347795   1.58931   -2.4357    -0.0901242   0.156393   -0.0354169 
H -0.76395   -1.16755    0.528482  -0.343562    0.21042    -0.00885802
H -0.321537  -2.85535    2.15727   -0.183271   -0.281557    0.0798855 
36
Energy=-233.363518939 Properties=species:S:1:pos:R:3:forces:R:3
C -1.10602   -2.40063  -4.56441  -0.196323    -0.19277     0.291503  
N  0.286964  -2.2201   -4.27315  -0.273584    -0.519344    0.308459  
C  1.26717   -2.73     -5.19248   0.363692     0.715702   -0.11139   
C  0.67252   -1.64978  -3.08759   0.43104      0.254072    0.698419  
C  0.0994657 -2.01593  -1.86005   0.363817    -0.369931    0.329137  
C  0.52312   -1.45656  -0.673061  0.0952722    0.600607    0.078798  
C  1.49222   -0.436644 -0.630976 -1.08107      0.0796005  -0.638018  
C  1.78206    0.375399  0.521389  0.332692    -0.430954    1.11473   
C  1.03198    0.640091  1.61846   0.503169    -1.07277    -0.803325  
C  1.44544    1.33365   2.81372   0.476129     0.710955   -0.239688  
C  2.77952    1.33549   3.29189  -1.25248     -0.18811    -0.469655  
C  3.10105    2.0982    4.37286   0.356149     0.545106    0.639466  
C  2.13649    2.87822   5.00421  -0.452054    -0.00146525 -0.101433  
N  2.48188    3.66629   6.16304   0.952254     0.31869     0.00191889
O  3.23682    4.60955   5.98331  -0.402487    -0.407913   -0.0019894 
O  2.07246    3.30966   7.24364  -0.310205     0.0233205  -0.0903651 
C  0.824268   2.90807   4.53914   0.000647066 -0.0685716   0.0604116 
C  0.485376   2.14953   3.42877   0.540421    -0.0129423   0.55186   
C  2.06055   -0.083105 -1.86344   0.0872216   -0.113676    0.490949  
C  1.69126   -0.673689 -3.03633  -0.538223    -0.404873   -0.384373  
H -1.23148   -2.4066   -5.64382  -0.0697038   -0.182583   -0.0836096 
H -1.64666   -1.53295  -4.18145  -0.114685    -0.100921    0.087726  
H -1.55084   -3.32054  -4.1217    0.219796     0.326819   -0.283982  
H  0.962907  -3.64241  -5.71258  -0.194457     0.19744     0.205766  
H  1.42107   -1.91517  -5.90348   0.419522    -0.276969   -0.628913  
H  2.21729   -2.92577  -4.67799  -0.27598      0.0359733  -0.0560777 
H -0.559526  -2.87051  -1.78449  -0.231187     0.212868   -0.277486  
H  0.106002  -1.77898   0.266463 -0.138109    -0.134071    0.0336834 
H  2.7998     0.717352  0.500981  0.294501     0.55254     0.0798586 
H  0.0413508  0.235194  1.67525  -0.498857     0.0439949  -0.191221  
H  3.52581    0.70536   2.85555   0.0926992   -0.154785   -0.282141  
H  4.1199     2.10539   4.73196  -0.0145634    0.0509851   0.129945  
H  0.0915068  3.53791   5.03918   0.164954    -0.181238   -0.141265  
H -0.518307   2.18597   3.04502  -0.0835714   -0.0379554  -0.0647275 
H  2.80459    0.68647  -1.88978   0.245031     0.305908    0.0213754 
H  2.11647   -0.3044   -3.9494    0.188527    -0.122734   -0.274342  
36
Energy=-231.596235527 Properties=species:S:1:pos:R:3:forces:R:3
C -2.34974   4.18814   -1.69913   0.0336719   0.135405  -0.352772  
N -1.6514    3.9767    -0.463845 -0.242833    0.344964  -0.532666  
C -1.97329   4.78852    0.677435  0.256423   -0.426113   0.387867  
C -0.637221  3.05584   -0.409923  0.689956   -0.519464   0.349858  
C  0.349574  2.97073   -1.40406   0.601829    0.341478   0.526059  
C  1.38206   2.06096   -1.31675   0.612908   -1.2564     0.279322  
C  1.46235   1.11884   -0.274109 -3.21235    -2.76058    0.655909  
C  1.95473  -0.345662  -0.121683  2.43978     1.14725   -1.10331   
C  1.66087  -1.63052    0.193036 -1.34705     2.91478    0.470476  
C  2.5462   -2.73998    0.481126  1.17996    -0.417074  -0.604929  
C  2.91413  -3.27421    1.74114  -0.648144    1.08958   -1.2653    
C  3.81249  -4.29569    1.7975    0.344524   -0.764821   0.0541592 
C  4.36384  -4.82197    0.632831  0.116902    0.281776  -0.0737721 
N  5.34056  -5.87898    0.745307  0.323939   -0.187061  -0.866971  
O  6.41409  -5.73928    0.179644 -0.617804    0.138831   0.322205  
O  4.99354  -6.88303    1.32322   0.0214453  -0.015836   0.388618  
C  4.00139  -4.32676   -0.617176  0.152226   -0.198379   0.00659733
C  3.07477  -3.29769   -0.691579  0.507184   -0.594893   0.627378  
C  0.473291  1.21732    0.71536  -0.304489    0.742692  -0.0501573 
C -0.517733  2.15357    0.669367 -0.375112    0.693794  -0.274821  
H -2.9683    5.07461   -1.58752   0.077255    0.133981  -0.246579  
H -3.0227    3.3421    -1.85136  -0.109152   -0.147685  -0.3238    
H -1.69537   4.28758   -2.59467  -0.342448    0.0201269  0.624975  
H -2.93854   5.29587    0.597134  0.163832   -0.318983  -0.101516  
H -1.96971   4.10084    1.52611  -0.223302    0.451435   0.305311  
H -1.19662   5.54709    0.842148 -0.0447268   0.068384   0.0289604 
H  0.435371  3.72817   -2.17165  -0.297633   -0.150492  -0.0733009 
H  2.15777   2.03627   -2.06396  -0.0103165   0.0333841 -0.310324  
H  2.97757  -0.0876944 -0.322646  1.42994    -1.15786    0.143659  
H  0.633448 -1.90806    0.319054 -0.714967    0.0604926  0.210348  
H  2.54348  -2.8526     2.65178  -0.262977    0.204828   0.162783  
H  4.08647  -4.70784    2.75776   0.10908    -0.0528109 -0.0396155 
H  4.43355  -4.76499   -1.51432  -0.0733212   0.132859   0.228253  
H  2.7676   -2.92602   -1.65256  -0.00911469  0.0989535 -0.0415847 
H  0.48721   0.526308   1.53319  -0.0591835  -0.227856   0.218211  
H -1.28126   2.12555    1.42243  -0.165922    0.161314   0.270478  
36
Energy=-233.334434518 Properties=species:S:1:pos:R:3:forces:R:3
C -3.55553   -0.0098921 -3.1263    0.0142707  -0.380331    0.125905 
N -2.19118    0.0404877 -3.56641   0.532129   -0.252711    0.28172  
C -1.87653    0.0215516 -4.96915  -0.80278     0.503018   -0.150106 
C -1.16878    0.0282514 -2.65317   0.775224    0.020272    0.55614  
C -1.14957   -0.855837  -1.56352   0.371923   -0.429787   -0.0778921
C -0.0965885 -0.877903  -0.673544  0.381212    0.50112     0.205649 
C  0.974418   0.031307  -0.759687 -0.964854   -0.0317295  -0.421002 
C  2.0041     0.208542   0.220641  0.63247    -0.785812    1.24554  
C  2.05083   -0.301508   1.4752   -1.20976     0.85549    -1.25311  
C  3.03828   -0.0748807  2.50729   1.13415     0.0701576   0.314921 
C  3.07793    0.985728   3.4464   -0.26103    -0.947884   -1.38051  
C  4.12453    1.07253    4.31284   0.52854    -0.0103296   0.764425 
C  5.14686    0.12825    4.28888   0.0906967  -0.333341   -0.130767 
N  6.25788    0.239831   5.20326  -0.292642    0.654003    0.514764 
O  5.995      0.503879   6.36651   0.0281221  -0.154827   -0.491203 
O  7.37746    0.136425   4.75788   0.0394661  -0.31713    -0.121821 
C  5.11833   -0.93393    3.38884   0.0614568  -0.0242831   0.0633567
C  4.05026   -1.04521    2.51135   0.329925    0.504796    0.695055 
C  0.946032   0.906234  -1.85544   0.216996   -0.313322    0.328464 
C -0.0610243  0.894934  -2.77551  -0.785283   -0.167201   -0.123684 
H -4.12716    0.725599  -3.68593  -0.236829   -0.0235381  -0.178106 
H -3.58326    0.290114  -2.07699  -0.0297453  -0.130929   -0.0491418
H -4.02634   -1.01457   -3.22142   0.196306    0.43076    -0.0719974
H -0.917553  -0.434822  -5.22925  -0.213995   -0.0257736   0.398301 
H -2.70119   -0.528222  -5.42834   0.228179   -0.045681   -0.380972 
H -1.88659    1.04921   -5.3559    0.0486359  -0.0230859  -0.275872 
H -1.86401   -1.66467   -1.48834  -0.293967    0.308121   -0.0026494
H -0.0730873 -1.59197    0.132807 -0.158846   -0.157875    0.0137078
H  2.85183    0.759585  -0.141095  0.227572    0.424516    0.103025 
H  1.24006   -0.916075   1.81205  -0.479109   -0.232404    0.0744867
H  2.33107    1.75163    3.4497   -0.33868     0.0853897  -0.106882 
H  4.15012    1.87665    5.0338    0.144184   -0.0191936   0.0437654
H  5.9206    -1.66872    3.39972  -0.179705    0.207752   -0.0221087
H  4.00457   -1.87617    1.83061  -0.0290453  -0.0178482  -0.119566 
H  1.73722    1.61839   -1.97114   0.299628    0.250257   -0.0143252
H -0.054514   1.63927   -3.54802  -0.00481646  0.00936497 -0.357508 
36
Energy=-232.300092891 Properties=species:S:1:pos:R:3:forces:R:3
C  5.18336   0.484726 -4.31422   0.49748     0.336876    0.0571638 
N  4.13111   1.27487  -3.74224  -0.165938   -0.190811   -0.460997  
C  3.85394   2.57974  -4.27668   0.0871599  -0.0438048   0.276222  
C  3.40937   0.792019 -2.68139  -0.721826   -0.276086    0.712101  
C  4.02299   0.202041 -1.56572  -0.125318    0.449878    0.108071  
C  3.28375  -0.247586 -0.492079 -1.54301    -0.539961    0.925603  
C  1.87665  -0.213394 -0.486277 -1.45263     1.29316    -1.16739   
C  0.63167  -0.537848  0.301384  1.6875     -0.694498    3.17289   
C  0.145906  0.122637  1.38029   0.550624    0.503446   -1.92741   
C -0.790903 -0.274372  2.41449  -0.872512   -1.47913    -0.13217   
C -2.20007  -0.124954  2.39654   1.58626     0.248675   -0.094381  
C -2.94546  -0.69681   3.38193  -0.537099   -0.32823     0.511007  
C -2.33821  -1.42983   4.39748   0.145318    0.219709    0.183995  
N -3.16472  -1.98347   5.44362   0.636983   -0.527303    0.419306  
O -2.7729   -1.89599   6.59722  -0.0973471   0.141428   -0.643958  
O -4.15518  -2.58503   5.09775  -0.375564    0.177912   -0.0705064 
C -0.957293 -1.60726   4.42383  -0.0612724   0.0954268   0.22348   
C -0.186255 -1.04495   3.41762  -0.808957   -0.00484215  0.262202  
C  1.27571   0.382772 -1.6045    0.735924    0.159977   -0.477617  
C  2.00113   0.88546  -2.64465   0.735659   -0.0454246  -0.684378  
H  5.18825  -0.500435 -3.8556   -0.124289   -0.0801737  -0.15754   
H  6.12166   0.971999 -4.04224   0.507334   -0.077892   -0.286485  
H  5.13965   0.391175 -5.42302  -0.239827    0.124062    0.656494  
H  3.26802   2.56446  -5.19974  -0.0650876  -0.0233581  -0.0419847 
H  3.3184    3.11605  -3.49008  -0.0660898   0.172223   -0.296946  
H  4.79742   3.10547  -4.47471  -0.0999988  -0.0905821   0.00290931
H  5.09558   0.244027 -1.43136  -0.0185953  -0.242097   -0.315844  
H  3.77025  -0.657691  0.377278  0.236929   -0.0448685   0.0781777 
H  0.324298 -1.55415   0.140731 -0.330468   -0.372001   -0.0322899 
H  0.389093  1.1592    1.50234   0.699701    0.505431    0.0181853 
H -2.68453   0.476263  1.6561    0.0193857   0.0903545  -0.372722  
H -4.02024  -0.589314  3.36325  -0.0303682  -0.0533175   0.13744   
H -0.506829 -2.19786   5.21879  -0.1233      0.17261    -0.184015  
H  0.877911 -1.19829   3.41334   0.0874065   0.0136838  -0.0686861 
H  0.207381  0.437189 -1.65186  -0.352838    0.0747967  -0.0979212 
H  1.47357   1.26315  -3.49899  -0.00132556  0.334731   -0.232003  
36
Energy=-232.680568947 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63117   1.40743    -0.578104    0.60307    -0.27565    -0.153684 
N  6.08425   0.297344    0.148341   -0.380532    0.616324    0.315039 
C  6.91634  -0.512991    0.995095    0.521563    0.3384     -0.173623 
C  4.75392  -0.00701796  0.0177173  -1.01365    -0.297476    0.16552  
C  4.12155  -0.0757012  -1.23316     0.0381916  -0.875306   -0.0133662
C  2.79048  -0.416675   -1.34855    -0.875559    0.0753801   0.448224 
C  1.97474  -0.636953   -0.222864    0.360552    2.86923     0.521392 
C  0.493241 -0.44391    -0.11086    -0.521098   -1.197      -0.895407 
C -0.46871   0.510475   -0.103937    2.38099    -0.879172    0.249889 
C -1.88927   0.286742   -0.0112173  -0.534618   -0.321053    0.136385 
C -2.49627  -0.65174     0.860107    0.782506    0.593732   -1.00239  
C -3.84911  -0.803709    0.841113   -0.661773   -0.226359    0.107274 
C -4.63749  -0.043002   -0.0174826  -0.127084    0.00247406  0.0688276
N -6.06742  -0.237539   -0.0144018   0.136723   -0.563025   -0.333402 
O -6.49549  -1.35462     0.232301    0.311104    0.493016    0.142037 
O -6.75383   0.708893   -0.323643   -0.179353    0.242115   -0.005177 
C -4.06479   0.89974    -0.867405   -0.00498484  0.190677    0.0929651
C -2.68965   1.07786    -0.847398   -0.569561   -0.360926    0.397959 
C  2.6194   -0.570152    1.02089    -0.287864   -0.208225   -0.356876 
C  3.94958  -0.293154    1.14217     0.747385    0.168183   -0.441322 
H  6.0462    1.56792    -1.47974    -0.0584074   0.235086    0.0891816
H  7.63244   1.10651    -0.892296    0.193627    0.294968   -0.108891 
H  6.71014   2.3551      0.00135411 -0.190092   -0.514447   -0.127469 
H  6.47366  -0.768085    1.96181    -0.0266581   0.0625482  -0.250267 
H  7.12982  -1.41646     0.419472    0.21159    -0.384967    0.323927 
H  7.86215   0.0145962   1.17636    -0.231304   -0.143863    0.0461241
H  4.69385  -0.0416613  -2.15055     0.0747011   0.31865     0.113026 
H  2.32867  -0.509442   -2.31745     0.0283609   0.14273    -0.201141 
H  0.193197 -1.47464    -0.137754   -1.23013    -0.55267     0.298501 
H -0.173874  1.53957    -0.154445    0.156664    0.424605   -0.153491 
H -1.90761  -1.28369     1.49139     0.321148    0.0108199   0.194036 
H -4.31193  -1.5135      1.51122    -0.156753    0.00335981 -0.0748468
H -4.7029    1.494      -1.51806     0.148901   -0.181681    0.162054 
H -2.23969   1.82177    -1.47994     0.0924886   0.0100772  -0.0952105
H  2.04676  -0.731264    1.9112     -0.25994     0.0239775   0.30507  
H  4.36096  -0.18803     2.12735     0.199795   -0.134533    0.209133 
36
Energy=-233.974285947 Properties=species:S:1:pos:R:3:forces:R:3
C  6.43361   2.29711   0.56678   -0.358975  -0.218494   -0.265234  
N  6.01249   0.971339  0.167937   0.618179  -0.0355658  -0.223261  
C  7.01179   0.157097 -0.507789  -0.607108   0.19451    -0.0778506 
C  4.69266   0.617322  0.136698  -0.0327607 -0.412689    0.0662615 
C  3.67953   1.56482  -0.0387172 -0.407995   0.013009   -0.325991  
C  2.35142   1.20759  -0.0718727  0.200125  -0.653846    0.145874  
C  1.95722  -0.13851   0.0739486  0.315484   0.252128    0.0848286 
C  0.591623 -0.574433  0.048903   0.316444  -0.830834    0.0374728 
C -0.504054  0.186433  0.0128235 -0.567972   0.659004   -0.0843309 
C -1.87038  -0.248036 -0.0799771 -0.177097  -0.483812    0.178942  
C -2.21531  -1.60668  -0.201489  -0.234736   0.0739588  -0.182559  
C -3.53548  -2.0033   -0.277755   0.390072  -0.517596   -0.178759  
C -4.54253  -1.0557   -0.201493  -0.197894  -0.0508021   0.206033  
N -5.91035  -1.49679  -0.214574   0.175026   0.012117   -0.420979  
O -6.1353   -2.66835  -0.458372   0.162055  -0.00680341  0.122014  
O -6.77782  -0.671196 -0.0271117 -0.144261   0.300033    0.162142  
C -4.22097   0.2917   -0.0587392 -0.284213   0.0778116  -0.0051969 
C -2.91068   0.695834 -0.0175873  0.115598  -0.501809    0.0706464 
C  2.97793  -1.0864    0.242123   0.226915  -0.0793882   0.110942  
C  4.30949  -0.731071  0.28974   -0.241711   0.142677    0.0179421 
H  7.03453   2.21871   1.46028    0.49716   -0.00445996  0.249003  
H  5.54873   2.85446   0.836237  -0.0580114  0.29711     0.0676539 
H  6.98687   2.84412  -0.212728  -0.136861  -0.259388    0.121061  
H  7.67233  -0.402369  0.144541   0.069117   0.00133778  0.421515  
H  6.50449  -0.557469 -1.16115    0.0934286  0.103782    0.0092095 
H  7.61466   0.833871 -1.10812    0.183792  -0.0564028  -0.194268  
H  3.93763   2.58209  -0.283678  -0.0175621  0.114023    0.168815  
H  1.6028    1.95498  -0.227568  -0.167487   0.25908    -0.0844972 
H  0.469633 -1.66012   0.0796866  0.0903327  0.276404   -0.0682587 
H -0.420948  1.2606    0.0524644  0.199758   0.192342   -0.0413708 
H -1.4263   -2.33797  -0.2678    -0.0945673 -0.0813826   0.0158414 
H -3.82332  -3.04664  -0.422806   0.207341   0.323719    0.147988  
H -5.02509   1.00194   0.0150015 -0.121538   0.140298    0.00348203
H -2.6655    1.72947   0.109739   0.0188758  0.339083   -0.0335406 
H  2.73735  -2.13806   0.378887  -0.114578   0.226895   -0.0580001 
H  5.03485  -1.50598   0.499786   0.0856255  0.193949   -0.163572  
36
Energy=-233.008944537 Properties=species:S:1:pos:R:3:forces:R:3
C  6.33577   1.57634    2.28857  -0.255075  -0.392515    0.452875 
N  4.94546   1.61934    2.68996   0.452469  -0.0230597   0.380031 
C  4.65555   1.99853    4.0655    0.357105   0.83208    -0.61556  
C  3.97326   1.0348     1.92747  -0.636989   0.0765601  -0.185947 
C  4.24427  -0.0585356  1.09914  -0.339486  -0.228444    0.0949774
C  3.26487  -0.647523   0.333333 -1.26488    0.167258   -0.0365566
C  1.93975  -0.165529   0.352071 -0.241864   1.45724     0.955668 
C  0.728318 -0.635128  -0.292679  0.546882  -1.80657    -0.908025 
C -0.241461  0.0127016 -0.941194  0.781428   0.398974    1.22665  
C -1.29434  -0.591551  -1.71337  -1.20415   -0.686543   -0.754528 
C -2.3765   -1.31297   -1.1766    0.690158   0.143536   -0.112346 
C -3.35921  -1.83693   -1.99251  -0.30535   -0.440224    0.0249612
C -3.30161  -1.62475   -3.35983   0.440054   0.255154    0.0936377
N -4.35319  -2.13318   -4.1977   -0.860116  -0.064477   -0.249707 
O -5.15863  -1.3338    -4.63913   0.482801   0.00948202  0.0761776
O -4.42795  -3.32984   -4.37566   0.290325   0.0484655   0.161132 
C -2.24993  -0.894145  -3.90707  -0.483287  -0.195653   -0.291192 
C -1.25175  -0.400748  -3.10577  -0.312951  -0.00168858  0.716525 
C  1.67122   0.926936   1.19056   0.515907   0.537095    0.168384 
C  2.65276   1.52897    1.94931   0.180707  -0.109311   -0.122048 
H  6.46318   0.804389   1.54463   0.227697   0.134473   -0.344002 
H  6.88886   1.26065    3.16075   0.614811   0.00923989  0.224269 
H  6.74857   2.52804    1.91869  -0.419527  -0.122469    0.116916 
H  4.05017   1.31128    4.64519  -0.148188  -0.426031   -0.305178 
H  5.60024   2.14052    4.59677  -0.174541   0.0763293  -0.0660152
H  4.12951   2.94764    3.99959  -0.0892594  0.320324    0.513186 
H  5.20671  -0.540721   1.15068   0.0612571  0.0286277  -0.229604 
H  3.50173  -1.49484   -0.274301  0.0900505 -0.33255    -0.239727 
H  0.732568 -1.7277    -0.321072 -0.258228  -0.0171118  -0.384913 
H -0.315481  1.08627   -0.875718  0.296734   0.305795   -0.236096 
H -2.41096  -1.48067   -0.112451 -0.0429369  0.0239165   0.0611075
H -4.17986  -2.44223   -1.60186   0.299186   0.296555    0.0477658
H -2.24193  -0.73155   -4.97007   0.0873722  0.054263   -0.182045 
H -0.453841  0.175252  -3.52565   0.265207   0.0939938  -0.157754 
H  0.673167  1.35648    1.23472   0.179633  -0.241529   -0.0483271
H  2.38833   2.41458    2.51193   0.177048  -0.181185    0.155311 
36
Energy=-233.157732276 Properties=species:S:1:pos:R:3:forces:R:3
C  5.97968  -3.17149   0.681216 -0.621601  -0.334977   0.0566526
N  4.95634  -2.65752   1.56658   0.930613  -0.172014   0.724444 
C  4.99397  -3.14016   2.93978   0.383482   1.0598    -0.240551 
C  3.84445  -2.02468   1.08546  -0.481855   0.387323   0.204508 
C  3.33157  -2.30062  -0.185666 -0.207071  -0.178642   0.168416 
C  2.21135  -1.6646   -0.668571 -0.858221   0.899725   0.591699 
C  1.53337  -0.699842  0.104871  1.33982    0.037707   1.15624  
C  0.348935  0.082708 -0.171572 -1.20916   -0.527703  -1.33832  
C  0.237867  1.37952  -0.465945  0.644975  -0.41121    0.624989 
C -0.942976  2.04453  -0.945347 -1.09985    0.534033  -0.0934018
C -2.23859   1.79328  -0.457572  0.451282  -0.190761  -0.317186 
C -3.33222   2.47352  -0.954778 -0.404719  -0.141376   0.0538222
C -3.1536    3.44341  -1.92704   0.374314  -0.291607   0.203587 
N -4.30778   4.16826  -2.38377  -0.38068    0.635263  -0.843184 
O -4.85777   3.809    -3.40897   0.345853  -0.196566   0.410158 
O -4.64228   5.14519  -1.74896   0.0972356 -0.175731   0.240397 
C -1.87598   3.7216   -2.40616  -0.561909   0.237503  -0.252009 
C -0.78945   3.02482  -1.94157  -0.229896  -0.279242   0.701831 
C  2.04749  -0.431979  1.38259   0.552481  -0.0114188  0.082567 
C  3.17796  -1.05707   1.86515   0.0362249 -0.0943007 -0.339159 
H  5.92468  -2.65846  -0.267133  0.152868   0.338672  -0.152818 
H  5.72495  -4.2035    0.490607  0.364683  -0.793369  -0.241906 
H  7.00439  -3.11577   1.081    -0.531228   0.180221   0.131296 
H  4.59687  -4.13171   3.12413  -0.206522  -0.355166  -0.407684 
H  6.03454  -3.13009   3.27435  -0.0725222  0.0390328  0.0830654
H  4.4179   -2.42588   3.52273   0.0996827 -0.199358   0.305224 
H  3.73645  -3.11936  -0.757658  0.201893   0.114312  -0.142352 
H  1.83384  -1.91359  -1.63746  -0.139566  -0.0714583 -0.372322 
H -0.540585 -0.54697  -0.25402  -0.0758496  0.181177  -0.250946 
H  1.07748   2.04163  -0.328159  0.400911  -0.0742771 -0.280698 
H -2.37113   1.03187   0.293699 -0.0276464  0.0171867  0.082818 
H -4.35123   2.25846  -0.626415  0.426454   0.006448   0.085749 
H -1.76724   4.49201  -3.14854   0.105908   0.101598  -0.153198 
H  0.193494  3.25189  -2.29793   0.258624   0.0553463 -0.180779 
H  1.58057   0.315371  2.01979  -0.0442502 -0.140347  -0.242049 
H  3.56027  -0.743372  2.82754  -0.0147586 -0.185828  -0.0588976
36
Energy=-233.403267597 Properties=species:S:1:pos:R:3:forces:R:3
C  6.98524  -0.982918    0.411132   -0.0407568   0.449618    0.0723382
N  6.09562   0.00430231 -0.163366    0.330292   -0.54509    -0.585494 
C  6.67168   1.29241    -0.520343   -0.760497   -0.269416    0.0865204
C  4.74162  -0.164898   -0.0840214  -0.352892    0.423347   -0.450135 
C  4.15048  -0.904721    0.944655   -0.139384    0.0999558   0.146613 
C  2.78747  -1.07311     1.02492    -0.692575    0.234928   -0.823819 
C  1.92716  -0.503956    0.0633748   0.58669     1.74723    -0.237984 
C  0.479471 -0.422723    0.115681   -0.291681   -2.14694     0.534908 
C -0.433913  0.543905    0.00575148  0.422653    1.19588     0.244145 
C -1.8711    0.450466    0.0779734  -0.356136   -0.890691   -0.449302 
C -2.73542   1.55968     0.125614    0.363557   -0.228466    0.171105 
C -4.10564   1.39885     0.0745614  -0.0421971   0.440686    0.333195 
C -4.64346   0.129591   -0.0582296  -0.0171342   0.111089   -0.113717 
N -6.07001  -0.00136615 -0.174478   -0.183538   -0.261602    0.408356 
O -6.77753   0.703035    0.52254     0.353344    0.192565   -0.154206 
O -6.49969  -0.845477   -0.930856    0.108662   -0.213393   -0.20109  
C -3.80298  -0.978471   -0.129403   -0.363872   -0.182193   -0.0674377
C -2.44204  -0.828651   -0.044002   -0.415281    0.477718   -0.0313515
C  2.5246    0.243809   -0.962569    0.484637    0.177287   -0.172958 
C  3.89119   0.403595   -1.05458    -0.194487   -0.358078    0.107943 
H  7.32175  -0.608065    1.36603     0.264925   -0.148656    0.728443 
H  7.85485  -1.02952    -0.227514    0.340743   -0.236609   -0.285658 
H  6.5645   -1.99375     0.530087   -0.0942534   0.64285    -0.230492 
H  7.65914   1.25798    -0.965947    0.0973679  -0.473392   -0.0223266
H  6.00165   1.78221    -1.23168     0.185432    0.0452179   0.207385 
H  6.727     1.88159     0.391622    0.12682     0.418657    0.132277 
H  4.75346  -1.24652     1.7699      0.0939644  -0.217513   -0.0796208
H  2.36647  -1.62836     1.83593    -0.158141   -0.147473    0.336436 
H  0.134528 -1.44964     0.260595   -0.470184    0.0973232   0.229913 
H -0.127483  1.57494    -0.0677216   0.475216    0.230065   -0.118306 
H -2.31025   2.54387     0.236542    0.00609213  0.103676   -0.0665578
H -4.79512   2.24126     0.160675    0.351911   -0.195822   -0.103421 
H -4.24961  -1.94931    -0.249713   -0.0597875  -0.189836   -0.0228203
H -1.79702  -1.6792     -0.116471    0.00822513 -0.25459     0.0159289
H  1.91644   0.691989   -1.74477    -0.0381833  -0.121043    0.27991  
H  4.28455   0.927561   -1.91568     0.0704503  -0.00728884  0.181279 
36
Energy=-233.326138781 Properties=species:S:1:pos:R:3:forces:R:3
C  2.74248    1.98816   -5.18646  -0.0874756  -0.394881   0.338192 
N  3.51516    1.71593   -3.99359   0.269218    0.164974  -1.35353  
C  4.95942    1.71219   -4.176    -0.243256    0.172751   1.04649  
C  2.94164    1.17398   -2.87751   0.21933    -0.0489773  0.511663 
C  1.78942    0.385252  -2.95014   0.162654   -0.350344   0.0818229
C  1.21373   -0.161406  -1.82661   0.317246    0.329084   1.07849  
C  1.76623    0.0568457 -0.547643  0.67052     1.02096   -0.996259 
C  1.26843   -0.405124   0.720041 -0.857149   -1.23678    0.810029 
C  0.0698688 -0.153295   1.24991   0.11194     0.525223  -1.02375  
C -0.561558  -0.69813    2.4218    0.16139    -0.993039   1.48831  
C -0.968563  -2.04455    2.45609   0.0273309   0.419613  -0.0383461
C -1.51477   -2.59565    3.59799  -0.385104   -0.360128  -0.175094 
C -1.63696   -1.82447    4.74178   0.156014   -0.0411055 -0.136664 
N -2.14891   -2.4437     5.9335   -0.526227    0.174911   0.301227 
O -3.11198   -3.18259    5.83795   0.359374    0.0259089 -0.331197 
O -1.62238   -2.15952    6.98766   0.212738    0.158518   0.0216639
C -1.219     -0.496125   4.7335   -0.174374   -0.215928   0.464143 
C -0.707876   0.0674824  3.59202   0.0442243  -0.487485  -0.549505 
C  2.92669    0.842672  -0.480836  0.114543    0.0752201 -0.208913 
C  3.49912    1.40388   -1.60285  -0.211445   -0.0687076 -0.164785 
H  2.8318     3.03686   -5.42698   0.217289    0.412427  -0.292129 
H  1.70323    1.81131   -4.95204  -0.300672   -0.0237345 -0.156682 
H  3.03036    1.37626   -6.05574   0.0148498   0.10079    0.260021 
H  5.31565    1.80016   -5.1959   -0.513651    0.0121261 -0.177186 
H  5.37059    2.54919   -3.60573   0.31426    -0.0101651 -0.0208212
H  5.32717    0.775965  -3.76354   0.359302   -0.0788638  0.0816911
H  1.40888    0.0848164 -3.91263  -0.15102     0.11862   -0.0474416
H  0.343969  -0.776331  -1.91957  -0.319023   -0.222608  -0.0114226
H  1.93864   -1.08602    1.25083  -0.123205    0.154609   0.0104263
H -0.587278   0.566595   0.789213  0.00317234  0.28018   -0.496141 
H -0.877481  -2.63669    1.56011   0.0818565  -0.0579897 -0.0190306
H -1.88318   -3.6231     3.63075   0.23329     0.306806  -0.116754 
H -1.31077    0.0720987  5.6419    0.00709734  0.136431   0.140177 
H -0.371011   1.08299    3.59229   0.0316704   0.324471   0.0105864
H  3.3895     1.063      0.47824  -0.205904   -0.158696  -0.103273 
H  4.34734    2.06148   -1.46553   0.0091935  -0.164188  -0.226011 
36
Energy=-233.288234737 Properties=species:S:1:pos:R:3:forces:R:3
C  4.16163   -1.46656    -4.84516  -0.274721  -0.144985    0.484845  
N  4.4766    -1.19256    -3.45958   0.706135  -0.814439   -0.438579  
C  5.70707   -1.79027    -2.96092  -0.0659373  1.16273    -0.0972921 
C  3.53198   -0.720521   -2.59175  -0.119237   0.184876    0.631112  
C  2.16803   -0.958954   -2.78609   0.0191207 -0.147576    0.155241  
C  1.21794   -0.485084   -1.91125   0.408507   0.56197     0.873625  
C  1.58574    0.268051   -0.777163  1.04492   -1.64607    -0.595584  
C  0.662086   0.653374    0.262652 -1.01984    1.3817      0.193621  
C  0.0763812  0.00202305  1.26934   0.613881  -0.677941   -0.436222  
C -0.81256    0.522668    2.271    -0.67127    0.892695    0.297642  
C -0.859652   1.89749     2.5665    0.0160518 -0.355117    0.0729489 
C -1.73182    2.39372     3.51469   0.0908348  0.450019    0.254203  
C -2.59984    1.53344     4.16611   0.189306  -0.417085   -0.288101  
N -3.53845    2.06387     5.11687  -0.675491   0.581943    0.293163  
O -4.68343    2.2383      4.74111   0.363272  -0.327226   -0.0875054 
O -3.13999    2.36826     6.22042   0.248547  -0.178865   -0.153278  
C -2.58319    0.172632    3.87079  -0.340626   0.264916    0.330293  
C -1.69496   -0.331895    2.95517   0.410162   0.518141   -0.382858  
C  2.95607    0.498156   -0.582473 -0.116394   0.220687   -0.056448  
C  3.9107     0.0368165  -1.46418  -0.373824   0.0619451  -0.330396  
H  4.86183   -0.934765   -5.47166   0.464334   0.0125114  -0.287875  
H  3.1858    -1.05135    -5.04913  -0.244534   0.00219072 -0.194009  
H  4.16412   -2.53754    -5.10197   0.0512403  0.201244    0.138121  
H  5.7273    -2.87009    -2.86908  -0.445658  -0.3346     -0.148235  
H  6.51997   -1.49718    -3.63033   0.0871148 -0.00862216  0.0759317 
H  5.87324   -1.35894    -1.97693   0.283653  -0.183199   -0.00345302
H  1.8505    -1.63593    -3.56218  -0.0493298  0.129402   -0.188014  
H  0.184491  -0.702369   -2.0787   -0.365297  -0.0994908  -0.0208241 
H  0.405219   1.70379     0.103945 -0.147275   0.0947012   0.411894  
H  0.253934  -1.05193     1.41071   0.236815  -0.299207   -0.227067  
H -0.176091   2.56012     2.06115  -0.0277218  0.0627879   0.0218462 
H -1.74942    3.44895     3.79509   0.0851755 -0.308085   -0.265867  
H -3.28093   -0.467495    4.38059  -0.0760671 -0.18758     0.0476225 
H -1.69542   -1.37489     2.71663   0.0107406 -0.336935    0.0159331 
H  3.30192    1.08811     0.263055 -0.240472  -0.150648   -0.0438373 
H  4.94082    0.318971   -1.291    -0.0761152 -0.16679    -0.0525984 
36
Energy=-233.569851077 Properties=species:S:1:pos:R:3:forces:R:3
C  2.94395    2.35355   -4.96441  -0.306837    0.149665    0.479763  
N  1.66378    2.40737   -4.29182  -0.182501    0.479917    0.197167  
C  0.757292   3.47799   -4.68101   0.522626   -0.409227   -0.645148  
C  1.43976    1.72531   -3.12869  -0.366136   -0.15967     0.308132  
C  2.48167    1.3902    -2.25858   0.042017    0.107104    0.406206  
C  2.25525    0.70528   -1.08717  -0.800383   -0.0936261  -0.115583  
C  0.953452   0.308926  -0.717214  0.352895    0.392627   -0.552427  
C  0.657523  -0.399463   0.493659 -0.607004   -0.439178    0.119906  
C  1.51634   -0.827605   1.42094   0.241302   -0.0253377  -0.836483  
C  1.17718   -1.53284    2.62777  -0.316898   -0.602066    1.22334   
C  0.561135  -2.79707    2.67112  -0.0386655   0.670608   -0.171822  
C  0.287192  -3.41607    3.87435  -0.204598   -0.403658    0.0981654 
C  0.651576  -2.80201    5.06096   0.27022     0.299944   -0.23245   
N  0.41522   -3.47826    6.30708  -0.187321   -0.649516    0.416455  
O  1.02439   -4.51245    6.51197  -0.0198364   0.302143   -0.290258  
O -0.411084  -3.02339    7.06837   0.124132    0.340983   -0.113555  
C  1.28232   -1.56069    5.03716  -0.241699   -0.216754    0.483312  
C  1.52577   -0.924382   3.84648  -0.0077042  -0.609065   -0.442762  
C -0.0895608  0.654153  -1.58991  -0.0311155  -0.0524377  -0.149444  
C  0.134586   1.32848   -2.77168   0.25103    -0.15028     0.13481   
H  2.77664    2.13684   -6.00874  -0.0690498   0.166597   -0.494801  
H  3.49475    1.51788   -4.55877   0.221394   -0.136672    0.0839365 
H  3.5439     3.27136   -4.86135  -0.199579   -0.112231   -0.00762504
H -0.0872185  3.65442   -4.02487   0.180293   -0.335381    0.297482  
H  1.31754    4.41305   -4.76232   0.0114217   0.0468474  -0.0627877 
H  0.378201   3.19521   -5.65989  -0.269717    0.330988   -0.347311  
H  3.46966    1.78349   -2.43358   0.120915   -0.143623   -0.151746  
H  3.07224    0.482149  -0.434477  0.28601    -0.0146868   0.162928  
H -0.405044  -0.616138   0.629834  0.222579    0.105488    0.11553   
H  2.57695   -0.692149   1.28283   0.175791    0.290134    0.0515376 
H  0.273519  -3.26571    1.7441    0.00778207 -0.0477228  -0.0484228 
H -0.235185  -4.3733     3.93189   0.268456    0.269708   -0.206816  
H  1.56863   -1.11711    5.97404   0.048632    0.158663    0.132334  
H  2.02617    0.0211443  3.82906   0.0910914   0.304059    0.0331254 
H -1.11322    0.360373  -1.36993   0.231215    0.00296451  0.12194   
H -0.707677   1.49187   -3.43097   0.179241    0.182691    0.00336773
36
Energy=-233.60770267 Properties=species:S:1:pos:R:3:forces:R:3
C  3.40708  -0.0320202   5.26699  -0.210225    0.453472  -0.306678  
N  4.04014   0.147504    3.97778   0.729736   -0.45022    1.14981   
C  5.38594   0.701291    4.01254  -0.187718   -0.415938  -0.934411  
C  3.32682   0.0932781   2.81309   0.363239   -0.136978  -0.357642  
C  1.96777   0.418341    2.76554  -0.19242     0.293754  -0.133791  
C  1.25084   0.365289    1.59259   0.558417   -0.31629   -0.412415  
C  1.86321  -0.0250189   0.383752  0.130023   -0.071791   0.505677  
C  1.17665  -0.111385   -0.871961  0.614332   -0.0581875 -0.418743  
C -0.140927 -0.0627467  -1.07775  -0.615909    0.060568   0.155922  
C -0.823827 -0.076748   -2.34179  -0.00209099 -0.215565  -0.59818   
C -0.155851 -0.304751   -3.55896  -0.198081    0.260118   0.113424  
C -0.841717 -0.319642   -4.75701   0.283166   -0.0273166 -0.371268  
C -2.21486  -0.139894   -4.76429  -0.0495126  -0.0171321  0.506708  
N -2.92993  -0.210802   -6.00918  -0.114833   -0.270999  -0.819196  
O -3.1342   -1.31522    -6.47942   0.128296    0.195184   0.367732  
O -3.24581   0.822218   -6.55904  -0.0184189   0.102082   0.340389  
C -2.89632   0.0649274  -3.56723  -0.203211    0.0837423 -0.452906  
C -2.21619   0.115784   -2.37698   0.579569   -0.285187  -0.161135  
C  3.22885  -0.342902    0.435239  0.212378   -0.0824148  0.134166  
C  3.94795  -0.304361    1.61123  -0.275943    0.0384415 -0.0548051 
H  2.57126  -0.707958    5.16649  -0.125564   -0.402185   0.0146011 
H  2.99752   0.928648    5.54203  -0.244864    0.48809    0.719294  
H  4.0821   -0.38311     6.06326  -0.0665688   0.0795368 -0.621498  
H  5.79159   0.91222     4.99529  -0.46112    -0.16621    0.195039  
H  6.05433  -0.0108068   3.52162   0.265673    0.153285  -0.00424073
H  5.36218   1.62814     3.44485   0.305921    0.21399   -0.125851  
H  1.4911    0.845223    3.63272  -0.0668569  -0.214927   0.172094  
H  0.217401  0.639578    1.58742  -0.299367    0.134001   0.0417296 
H  1.83328  -0.239103   -1.73629  -0.11615     0.100361   0.271794  
H -0.819572 -0.00791533 -0.241831  0.0176289   0.131147   0.254719  
H  0.913837 -0.436381   -3.54658  -0.0293466  -0.0560522 -0.127322  
H -0.33602  -0.444501   -5.71678  -0.0212349  -0.0711366  0.417587  
H -3.96448   0.184122   -3.60349  -0.187121    0.0548197  0.0824087 
H -2.74332   0.255709   -1.45649  -0.205334    0.107349   0.237195  
H  3.75362  -0.669195   -0.459591 -0.232053    0.0915237  0.072941  
H  4.97719  -0.637417    1.58846  -0.0644355   0.217065   0.146848  
36
Energy=-233.217969894 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82798  -1.40664     -0.0168559 -0.0671377  0.579933    0.0192846
N  5.99977  -0.490045    -0.771569   0.361095  -0.341757   -0.570264 
C  6.67355   0.405338    -1.70033   -0.0766507 -0.181599    0.574747 
C  4.69272  -0.27296     -0.435759  -0.560308   0.0704389  -0.356776 
C  4.23409  -0.424393     0.876372  -0.105615   0.360354    0.0213029
C  2.91879  -0.203977     1.214     -0.992672   0.508754   -0.691866 
C  1.97407   0.183427     0.241349   0.882376  -0.19918    -1.48925  
C  0.564905  0.500081     0.342496  -0.452548   0.275656    2.04554  
C -0.496065 -0.108216    -0.191398   0.401321  -0.408774   -0.447423 
C -1.88224   0.0769164    0.138176  -0.643412   0.829723    0.223363 
C -2.27919   0.759136     1.30294   -0.0281162 -0.272884   -0.20332  
C -3.61442   0.94589      1.60005   -0.141753   0.0743231   0.485535 
C -4.58354   0.484678     0.724843   0.381596  -0.176621   -0.346143 
N -5.97038   0.725978     1.01587   -0.73935    0.525315    0.24948  
O -6.4952    1.69347      0.49518    0.345681  -0.325302   -0.107598 
O -6.53466  -0.000659198  1.80508    0.291649  -0.151118   -0.0885244
C -4.20934  -0.173282    -0.444063  -0.492468   0.0957777   0.163947 
C -2.88531  -0.392979    -0.727874   0.424094   0.3439      0.463493 
C  2.44076   0.341392    -1.07238    0.441668  -0.374455   -0.231097 
C  3.75525   0.108162    -1.41774    0.101627  -0.103536    0.233285 
H  6.24871  -1.82478      0.792585  -0.108414  -0.379147   -0.0429526
H  7.60398  -0.806671     0.434948   0.709172  -0.0325604   0.311853 
H  7.2878   -2.21434     -0.607737  -0.313771   0.331634   -0.0824974
H  6.50776   0.195073    -2.75064   -0.145448  -0.293837   -0.210673 
H  6.34953   1.43189     -1.51049    0.0460001  0.00854961 -0.0131509
H  7.73769   0.316567    -1.49633    0.102824   0.160986   -0.117332 
H  4.94128  -0.590743     1.67239   -0.0379471 -0.224973    0.0550103
H  2.60527  -0.309497     2.23078   -0.127116  -0.0553733   0.384329 
H  0.395205  1.29229      1.07608   -0.225644  -0.141952    0.0592161
H -0.366222 -0.844379    -0.96827    0.349476  -0.263495   -0.0854441
H -1.51981   1.10874      1.98325   -0.0677031  0.044772    0.0472182
H -3.94451   1.42772      2.52272    0.285835  -0.0673323  -0.297592 
H -4.98421  -0.504507    -1.11216   -0.0678793 -0.103491   -0.169547 
H -2.59896  -0.883077    -1.63481    0.0281851 -0.214607   -0.256822 
H  1.75735   0.6201      -1.87103    0.0255683 -0.0109379   0.291548 
H  4.02524   0.174682    -2.46343    0.215785   0.112815    0.179121 
36
Energy=-233.766304575 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68099   -0.0339581 -1.5909     0.11513    0.0825845  0.37457    
N  5.93129    0.992264  -0.897766   0.163414  -0.274194   0.299649   
C  6.68996    1.99384   -0.16202   -0.340037   0.223414  -1.11291    
C  4.59637    0.822925  -0.657835  -0.335054   0.475414   0.202792   
C  4.02185   -0.447473  -0.553091  -0.321649  -0.169756   0.350588   
C  2.67849   -0.617186  -0.309789  -0.0994244  0.71505   -0.0449633  
C  1.82162    0.492535  -0.158388   0.449498  -0.145812  -0.0572972  
C  0.414793   0.382778   0.0951729 -0.196956   0.773213   0.209221   
C -0.325667  -0.727362   0.100951  -0.301577  -1.16443   -0.670712   
C -1.74745   -0.857661   0.302476  -0.270297   0.486114   0.70102    
C -2.52531   -1.94032   -0.147457   0.22768    0.255889  -0.037686   
C -3.86219   -2.04332    0.181336   0.027764  -0.304074  -0.503059   
C -4.44516   -1.08526    0.993848  -0.0895486 -0.15332    0.140016   
N -5.82058   -1.25122    1.3764    -0.064589   0.279564  -0.329125   
O -6.54168   -1.92705    0.665157   0.269758  -0.130378   0.00789487 
O -6.20813   -0.670327   2.36717    0.0573277  0.165202   0.300236   
C -3.68555   -0.0183387  1.46707   -0.292013   0.134635   0.166759   
C -2.36566    0.108697   1.11547   -0.38384   -0.414269  -0.168565   
C  2.40423    1.76514   -0.256813   0.156351   0.18299   -0.148372   
C  3.74765    1.93982   -0.514256  -0.304011  -0.309295  -0.0256038  
H  7.57023   -0.236284  -1.01305    0.37291   -0.443601   0.21343    
H  7.01022    0.386927  -2.52937    0.0932265  0.0359595 -0.581981   
H  6.13452   -0.970838  -1.78216    0.180216   0.639417   0.133884   
H  7.03726    1.71972    0.827465  -0.0945898 -0.516849   0.229136   
H  7.56446    2.26461   -0.759309  -0.0799362  0.0959901  0.0325515  
H  6.03282    2.85487   -0.0688141  0.281512   0.170201   0.13008    
H  4.65549   -1.31895   -0.531595  -0.0239349 -0.0742208 -0.182232   
H  2.27483   -1.60282   -0.21574   -0.0547738 -0.313823   0.0542004  
H -0.0797674  1.33835    0.287081   0.127125  -0.203549  -0.0938005  
H  0.117099  -1.67691   -0.153288   0.340516  -0.126729  -0.107119   
H -2.06699   -2.67821   -0.785566   0.0266927 -0.110919   0.000239795
H -4.49565   -2.84769   -0.198366   0.343208   0.184034   0.144553   
H -4.16194    0.70012    2.11      -0.0741022  0.13599    0.120797   
H -1.77898    0.919366   1.49409    0.0460408  0.227695   0.123547   
H  1.79307    2.66023   -0.168154  -0.0228559 -0.25675    0.0283442  
H  4.1111     2.94939   -0.653718   0.0708185 -0.151393   0.0999153  
36
Energy=-233.036499397 Properties=species:S:1:pos:R:3:forces:R:3
C  2.50549  -4.52355   0.0550838  -0.972802    0.249696    0.0473412
N  1.94984  -3.67959  -0.994897    1.31844    -0.626484    0.658484 
C  1.93966  -4.1678   -2.34754     0.0364182  -0.388425    0.0556128
C  1.04724  -2.68495  -0.614322   -1.34451     0.196768   -0.19163  
C  1.42328  -1.37976  -0.196695    0.370349   -2.05095    -1.1598   
C  0.512033 -0.396355  0.0100992  -0.00224659  1.5346      0.625477 
C -0.851579 -0.62736  -0.0953863   0.00694818 -1.52192    -0.646707 
C -1.9049    0.291929  0.167783   -0.186286    0.0461625  -0.24527  
C -1.83653   1.62161   0.0756269   0.00715363  0.190327    0.132546 
C -2.8711    2.54175   0.418862    0.196545    0.93004    -0.408916 
C -4.14959   2.19081   0.78677    -0.346319   -1.02148     0.623952 
C -5.06134   3.14071   1.19313    -0.369209   -1.26984     0.0162022
C -4.78764   4.48703   1.13205     1.12619    -0.0128285  -0.295772 
N -5.7803    5.41266   1.52339     0.490445    0.947986    0.680606 
O -6.88152   4.99291   1.8081     -0.236186   -0.0272426  -0.15835  
O -5.43671   6.58662   1.64091    -0.268122   -0.4732     -0.260794 
C -3.48726   4.88577   0.731683   -0.748103   -0.986183   -0.0231811
C -2.56912   3.91584   0.372994   -0.897143    0.415323    0.193284 
C -1.227    -1.94295  -0.490292   -0.705848    0.843946    1.12761  
C -0.346423 -2.95648  -0.711398    0.422242   -0.198469    0.266509 
H  1.70428  -5.07824   0.594475    0.240343   -0.0662241  -0.344908 
H  2.90694  -3.84005   0.768455    0.650211    0.323815    0.754065 
H  3.26842  -5.22444  -0.274367   -0.128647    0.236904   -0.259304 
H  2.24824  -5.25217  -2.43388    -0.289242    1.33541     0.124471 
H  0.958492 -4.01245  -2.74356    -0.898591   -0.395086   -0.464597 
H  2.55925  -3.49469  -2.94374     0.549586   -0.348861   -0.19544  
H  2.46868  -1.16512  -0.21549     0.46069     0.0929276   0.317165 
H  0.895132  0.589064  0.334589   -0.39401    -0.542329   -0.244104 
H -2.85534  -0.174049  0.351946   -0.230761   -0.0959246   0.225185 
H -0.947983  2.11426  -0.242656    0.750361    0.00121797 -0.0872019
H -4.36401   1.11151   0.850938   -0.244022    0.783922    0.0116641
H -5.9803    2.74912   1.59353    -0.396392    0.361308   -0.0752609
H -3.28007   5.92524   0.706773    0.268704    0.601327   -0.0893682
H -1.61785   4.20695   0.00794272  0.699046    0.300637   -0.0655704
H -2.28188  -2.20027  -0.423457    0.0608483   0.182212   -0.288713 
H -0.831462 -3.9444   -0.818713    1.00392     0.450907   -0.355295 
36
Energy=-229.084763519 Properties=species:S:1:pos:R:3:forces:R:3
C -4.77524   -0.229918  -4.58488  -1.23274    0.991324   0.28484 
N -4.95273    0.202391  -3.20263   1.65927    1.29161   -0.291618
C -6.1231    -0.0789821 -2.41301   0.168635  -0.937966  -0.214199
C -3.7647     0.451471  -2.51313   0.946193  -0.430821   1.27959 
C -3.08193    1.69771   -2.51872  -1.87731   -1.71006   -0.176724
C -2.0211     1.9444    -1.71      2.42668    1.2503     1.17033 
C -1.48629    0.966352  -0.884574 -1.42439   -5.81167    2.56411 
C -0.534047   0.279192   0.321347  1.99802    5.99948   -1.98757 
C -0.0956486 -0.636734   1.18744  -1.39609    0.234523  -1.14946 
C  1.00573   -0.483812   2.08098   0.571953  -0.761038   0.324963
C  1.83345    0.613766   2.13789  -0.283023   1.11985   -0.251294
C  2.82126    0.713818   3.09337  -0.162456   1.00231   -0.748853
C  3.11376   -0.320967   3.95062  -1.29987   -0.706174   0.179844
N  4.12406   -0.160168   4.92679   1.15924    0.347681  -0.610889
O  4.3695    -1.08245    5.67454  -0.214138  -0.0538976  0.309987
O  4.79182    0.869028   4.85676  -0.429986  -0.422767   0.371337
C  2.29696   -1.47886    3.90157   0.271461   1.03693   -0.674482
C  1.27899   -1.54234    2.9677    0.76987    0.315668   0.313235
C -2.15741   -0.289464  -0.898917 -0.470925  -0.453918  -1.48688 
C -3.22588   -0.577477  -1.69071  -0.410475  -0.17091   -0.958328
H -4.86867    0.633954  -5.2817    0.308821  -0.268731   0.317512
H -5.64497   -0.82411   -4.75143  -0.530799  -0.815256  -0.618519
H -3.87639   -0.791375  -4.82714   0.0966648  0.0683354  0.451013
H -6.04471    0.160647  -1.31075   0.236777  -0.311017  -1.49019 
H -6.93231    0.45234   -2.86746  -0.750865   0.794229   0.056879
H -6.36859   -1.12457   -2.61026  -0.234872  -0.505692   0.774899
H -3.5481     2.48458   -3.06898   0.102363   0.333884  -0.401481
H -1.55081    2.94278   -1.78187  -0.214803  -0.513171   0.223193
H  0.0662343  1.14888    0.127196  1.95788    0.414161   1.66167 
H -0.586345  -1.57428    1.30468  -0.643019  -0.619733   0.117303
H  1.58921    1.44938    1.46181   0.448101  -0.38594    0.504819
H  3.31496    1.66889    3.14086   0.482708  -0.0695703  0.202405
H  2.5183    -2.26299    4.57995   0.0116459 -0.575568   0.34023 
H  0.707305  -2.43007    2.8781   -0.465055  -0.606011   0.145071
H -1.67002   -1.11962   -0.392205 -0.897466  -0.0247771 -0.295488
H -3.48551   -1.65226   -1.70453  -0.678006   0.954393  -0.237232
36
Energy=-232.598524302 Properties=species:S:1:pos:R:3:forces:R:3
C -6.46868  -0.102216   2.61888   -0.693498    0.0974798 -1.27441  
N -5.83074  -0.765442   1.4881     0.27611    -0.144448   0.822392 
C -6.58509  -1.35301    0.412425  -0.487785    0.720003   0.0990694
C -4.50449  -0.417769   1.22536    0.92081     0.535268  -0.964608 
C -3.38037  -1.01062    1.86112   -2.4032      0.171057  -0.697649 
C -2.10834  -0.758393   1.46292    1.85864    -0.191412   0.273299 
C -1.82238   0.157701   0.46146   -1.68509    -0.407362  -1.40095  
C -0.579818  0.455566  -0.211156   0.369464    0.332703   0.868544 
C  0.377252 -0.338846  -0.69505   -0.352472    0.118896   0.722296 
C  1.70352   0.0776851 -1.01983    0.353796   -0.520272  -1.53008  
C  2.30625   1.25631   -0.644897  -0.465283    0.487197   1.05863  
C  3.61577   1.52578   -0.978482  -0.397214    0.874018   0.506723 
C  4.34296   0.69927   -1.80267   -0.900392   -1.20861   -0.14387  
N  5.6706    1.03442   -2.15019    1.16691    -0.398394   0.530851 
O  5.90662   2.1906    -2.42859   -0.0565213   0.104348  -0.124344 
O  6.52712   0.158821  -2.05149   -0.667594    0.372129  -0.370789 
C  3.74308  -0.512338  -2.22979   -0.183992    1.08906    0.644574 
C  2.44378  -0.789192  -1.84565    0.912795    0.526253  -0.0835247
C -2.94971   0.768883  -0.157606   1.24718     0.820288   0.545458 
C -4.24059   0.541561   0.207776  -0.304146    0.0642606  0.63693  
H -7.47929   0.256999   2.3186     0.390579   -0.377842   0.223789 
H -5.892     0.779327   2.7849     0.414045    0.709797   0.59922  
H -6.55111  -0.683225   3.53403    0.0744859  -0.303753  -0.058075 
H -6.30779  -0.994841  -0.623603  -0.315212   -0.248735   1.15323  
H -6.48917  -2.41508    0.492759   0.362503   -0.967317  -0.439992 
H -7.63328  -1.17709    0.662964  -0.13295     0.319003  -0.560017 
H -3.59373  -1.79131    2.55701    0.00675641 -0.126793   0.546094 
H -1.29485  -1.26389    2.01592   -0.349223    0.316423  -0.520679 
H -0.448154  1.52117   -0.250339   0.371198    0.430702  -0.143289 
H  0.23009  -1.38763   -0.804213  -0.322409   -0.626169   0.175995 
H  1.72934   1.91112    0.0284384  0.60672    -0.174306  -0.427076 
H  4.03238   2.40451   -0.517602   0.383467    0.208485  -0.302227 
H  4.31903  -1.15197   -2.84882    0.204345   -0.494814  -0.405542 
H  1.96413  -1.65883   -2.21524   -0.189138   -0.698763  -0.179436 
H -2.75728   1.60487   -0.826599   0.0690773  -0.338884  -0.209251 
H -4.95802   1.24622   -0.252117  -0.0827665  -1.06949    0.428716 
36
Energy=-229.054455161 Properties=species:S:1:pos:R:3:forces:R:3
C  0.76296    5.44914  -0.895545  -0.543317   1.19895     1.16128   
N  0.276138   4.70202   0.259191   1.67397   -0.714432   -0.0665844 
C -0.56449    5.27251   1.2784    -0.327517   0.536645   -0.949808  
C  0.237047   3.31658   0.092262  -0.959651  -1.22598    -0.0225766 
C  1.34139    2.4514    0.318573  -1.53571    2.11225     0.0793117 
C  1.21719    1.10067   0.299807   0.573654  -2.91964    -0.0701645 
C  0.0193547  0.479673 -0.0218819 -6.23746    1.27884     0.267567  
C -1.07403   -0.772783 -0.116919   5.27279   -2.53113     0.112271  
C -2.26387   -1.37678  -0.090889   0.538127   2.67069    -0.0311959 
C -2.6642    -2.75494  -0.172036   0.970447  -1.64877     0.756342  
C -2.74975   -3.50269  -1.32381    0.556705   0.721701   -0.858641  
C -2.88005   -4.87364  -1.27652   -0.21083    0.285981   -0.997463  
C -3.05804   -5.54855  -0.0916034  0.783506   1.01367     0.824006  
N -3.16552   -6.95828  -0.111831  -1.29567   -0.633883   -0.222296  
O -2.802     -7.5995    0.850795   0.252958   0.0978251   0.00772992
O -3.76103   -7.43548  -1.07501    0.655908   0.152448    0.366201  
C -3.00186   -4.80508   1.11437   -0.202066  -0.00425079 -1.33084   
C -2.82235   -3.43539   1.05001   -0.338083  -0.644331   -0.421468  
C -1.08009    1.34927  -0.272309   0.511828   1.1632     -0.975025  
C -1.00011    2.70757  -0.259859   0.372494   0.811664   -0.503358  
H  1.09733    6.45926  -0.566279   0.116325  -0.607028   -0.0900088 
H -0.115848   5.61644  -1.47601   -0.575681   0.312806   -1.28846   
H  1.54113    4.99322  -1.50254   -0.120318  -0.341327    0.493799  
H -1.61865    4.8649    1.31219    1.00598    0.504798   -0.141025  
H -0.0709176  5.14619   2.21865    0.0586786 -0.513595    0.912465  
H -0.524832   6.35198   1.11838   -0.621978   0.0120371  -0.104544  
H  2.2363     2.91612   0.66847    0.522758   0.0591276  -0.147528  
H  2.13046    0.505437  0.48619   -0.583905   0.180425    0.0282633 
H -0.198775  -1.346    -0.361329  -0.278064  -2.59007    -0.137996  
H -3.16851   -0.824123  0.0077713 -0.676789   1.06111     0.523484  
H -2.59132   -2.96427  -2.27249   -0.120168  -0.558919    0.41177   
H -2.7943    -5.37306  -2.22593   -0.237115  -0.453178    0.0116563 
H -3.12055   -5.33748   2.02349   -0.0502114 -0.17054     0.650074  
H -2.84696   -2.86315   1.94156    0.207731   0.314091    0.674723  
H -1.98307    0.903458 -0.683824   0.0254766  0.670329    0.333109  
H -1.90114    3.20451  -0.664764   0.815197   0.398492    0.74493   
36
Energy=-232.304016584 Properties=species:S:1:pos:R:3:forces:R:3
C -4.81615   -2.57842  -3.83699   1.08663    0.249251    0.159713 
N -4.25894   -2.93143  -2.5376   -0.802871  -0.00255374 -0.288815 
C -4.1631    -4.3086   -2.13141   0.377648  -0.138573   -0.88042  
C -3.38646   -2.01977  -1.94054   1.3952     0.240964    0.316007 
C -3.79936   -0.938775 -1.11573  -0.282473  -2.19151    -1.08695  
C -2.91396   -0.175294 -0.427702  0.0951686  1.42746     0.963913 
C -1.54372   -0.352097 -0.550691 -0.0967322 -1.76117    -0.584704 
C -0.505708   0.370249  0.105374  0.68596    0.688598    0.417876 
C -0.537131   0.914661  1.32351  -1.42133    0.635799    1.75581  
C  0.275412   1.86833   2.0576    1.98312   -0.180319   -2.59074  
C  0.412611   2.1357    3.40026  -0.989457  -1.21938     0.41262  
C  1.4637     2.89048   3.8738   -0.646518  -0.103992    0.641458 
C  2.35016    3.51671   3.02926  -0.52568   -1.25939    -1.01568  
N  3.40291    4.26852   3.59905   0.680697   1.79518    -0.279389 
O  4.53376    3.83136   3.5934   -0.291315  -0.200598    0.0784875
O  3.1022     5.40209   3.96599   0.148355  -0.867873    0.0796766
C  2.22211    3.28429   1.63647  -0.424302   0.111638    1.22246  
C  1.18931    2.48469   1.1822    0.940574   1.10121     0.851777 
C -1.13176   -1.42054  -1.3971    0.661117   1.48848     0.0382006
C -1.98554   -2.2121   -2.10138  -0.490784   0.162574   -0.390541 
H -4.01903   -2.27967  -4.55524  -0.204143  -0.382203    0.120664 
H -5.3805    -1.69212  -3.65472  -0.774126   0.707113   -0.150714 
H -5.44117   -3.34304  -4.29148   0.136751  -0.0657863   0.317927 
H -3.11286   -4.72692  -2.10828  -1.01884    0.270552   -0.12015  
H -4.63813   -4.40378  -1.17803   0.111106  -0.114224    1.03562  
H -4.83075   -4.85704  -2.79914   0.511232  -0.304549   -0.173391 
H -4.8483    -0.863046 -0.933342 -0.46585    0.302541   -0.107984 
H -3.32505    0.645274  0.189372  0.430652  -0.493604   -0.268638 
H  0.404364   0.409025 -0.464405  0.360609   0.138045   -0.17928  
H -1.36808    0.777874  1.97492  -1.31976   -0.767791   -0.0623066
H -0.287962   1.62127   4.07815   0.514423   0.408257   -0.123132 
H  1.55791    2.9198    4.94544   0.185524   0.398089    0.150537 
H  2.92244    3.75584   0.995194  0.355208   0.219345   -0.55591  
H  1.04499    2.36037   0.139784  0.14115   -0.0900576  -0.612492 
H -0.0735614 -1.48129  -1.64201  -0.0463893 -0.148116    0.340655 
H -1.47756   -2.8535   -2.84524  -1.00056   -0.0533941   0.567825 
36
Energy=-231.68931236 Properties=species:S:1:pos:R:3:forces:R:3
C -7.0898    0.0681256  0.784443   0.494027  -0.0288449 -1.01704  
N -6.0337   -0.851227   0.380306  -0.974122   0.277628   1.03233  
C -6.34834  -1.94975   -0.492862  -0.486476   0.231164  -0.0231919
C -4.71766  -0.391632   0.455509   1.11649    0.352821  -0.905901 
C -3.91496  -0.449818   1.62667   -2.07526   -0.484445  -1.55185  
C -2.59417  -0.140668   1.61387    2.11816    0.471458   0.792168 
C -1.96308   0.329809   0.471809  -0.421217  -1.96242   -3.06204  
C -0.554215  0.46333   -0.0357875 -0.0543491  0.921735   2.28721  
C  0.493266 -0.303192  -0.346361  -1.79836   -0.241739   1.68     
C  1.8774    0.0638703 -0.223126   0.93607    1.17737   -2.37393  
C  2.65199   0.34733    0.878094  -0.98752   -0.707243   0.969733 
C  3.98905   0.654922   0.75001   -0.330184  -0.14614    0.997354 
C  4.58495   0.818729  -0.478521  -1.05718   -0.436753  -0.526779 
N  5.95103   1.17377   -0.534639   0.786046  -0.36807   -1.15904  
O  6.60004   1.16129    0.489366  -0.055399   0.220753   0.087977 
O  6.4227    1.38765   -1.64902   -0.219591   0.0930175  0.638441 
C  3.80838   0.560168  -1.63626    0.0959174  0.28909    1.16383  
C  2.48002   0.205632  -1.48732    1.32015    0.311846   0.302986 
C -2.77563   0.410512  -0.694778   0.478637   1.06114    0.527852 
C -4.10162   0.106788  -0.726658  -0.64752    0.390757   0.378087 
H -7.46063   0.645925  -0.0925872 -0.105193  -0.327338   0.206733 
H -6.61099   0.783679   1.4137     0.103876   0.522968   0.722717 
H -7.93314  -0.388043   1.29682    0.120307  -0.279594  -0.0495684
H -7.26744  -1.76978   -1.12643    0.939793  -0.227904   0.733225 
H -5.49123  -2.14495   -1.10189    0.422555   0.0339042 -0.834477 
H -6.42205  -2.84436    0.128958  -0.692612  -0.24023   -0.0451736
H -4.36371  -0.908492   2.47961   -0.179165   0.115062   0.519628 
H -2.04758  -0.213706   2.57253   -0.125425  -0.0486376 -0.674447 
H -0.425346  1.52795    0.0301744  1.00262    0.642747   0.0725808
H  0.382527 -1.34056   -0.558807  -0.359415  -0.808546   0.102682 
H  2.179     0.200723   1.86286    0.469342   0.254008  -0.438912 
H  4.53325   0.718681   1.67625    0.389919   0.333339  -0.0575734
H  4.28247   0.670147  -2.57817    0.163411   0.0711639 -0.657131 
H  1.87447   0.076767  -2.34732   -0.279792  -0.245128  -0.631452 
H -2.35785   0.925492  -1.55717    0.132428  -0.39824   -0.0134945
H -4.60034   0.414008  -1.66456   -0.240965  -0.820689   0.806465 
36
Energy=-232.643344282 Properties=species:S:1:pos:R:3:forces:R:3
C -3.6324     3.27002  -4.09534  -1.42694     0.738765    0.437393 
N -3.81711    3.253    -2.64865   1.47503     1.096      -0.212259 
C -4.95699    3.83207  -1.98733   0.0127321  -0.522474   -0.188357 
C -3.07489    2.2957   -1.95473  -0.128233   -1.11882     0.900289 
C -1.73323    2.4803   -1.52438  -2.13703     0.758147   -0.551416 
C -1.10433    1.59044  -0.716385  1.54731    -0.261465    0.49654  
C -1.70611    0.403396 -0.325589 -1.45361    -0.0599762  -0.788025 
C -1.09095   -0.693733  0.350012 -0.199428    0.33884     0.613406 
C  0.0522264 -0.631833  1.03598   0.0839955  -0.347548   -0.694683 
C  0.687262  -1.74449   1.66953   0.350535    0.29121     1.54434  
C  0.599607  -3.07264   1.32117  -0.419501   -0.0129969  -1.23128  
C  1.3001    -4.0388    2.01007  -0.371409   -0.378291   -0.802404 
C  2.01529   -3.7484    3.14822  -0.11974     1.44669    -0.749323 
N  2.69346   -4.80439   3.79783   0.564346   -0.255518    1.88951  
O  3.70318   -5.26597   3.31063  -0.382079   -0.00691679 -0.274028 
O  2.2523    -5.11883   4.90081   0.204862    0.0667695  -0.766433 
C  2.10518   -2.39211   3.55155  -0.632412   -1.08089    -0.587997 
C  1.43448   -1.42909   2.82002   0.342563   -1.00918     0.205975 
C -3.04214    0.209276 -0.778359  1.1094     -1.02883     0.131068 
C -3.71062    1.0771   -1.58554   0.127809    0.328923   -0.480367 
H -4.39912    3.93494  -4.55422   0.630288   -0.163068    0.318708 
H -3.88912    2.28322  -4.40768   0.0891918  -0.96981    -0.823802 
H -2.64884    3.54526  -4.46777   0.119003    0.0883864   0.381939 
H -4.72104    4.5416   -1.13914  -0.0675398  -0.870848   -0.85329  
H -5.51978    4.32034  -2.75447  -0.320293    0.831563   -0.278553 
H -5.60517    3.00519  -1.68974  -0.173662    0.104189    0.793679 
H -1.30201    3.43439  -1.73182   0.368827    0.281316   -0.308626 
H -0.0595202  1.81515  -0.431788 -0.663311   -0.239102   -0.0668102
H -1.71978   -1.55877   0.4533    0.0370767  -0.398656   -0.172609 
H  0.633743   0.259243  1.07273   0.128784    0.630257   -0.0292907
H  0.0396588 -3.30349   0.400218  0.34165    -0.156273    0.614295 
H  1.27503   -5.02088   1.57071   0.0578091  -0.361074    0.332546 
H  2.67515   -2.17627   4.41908   0.282973    0.333924    0.527225 
H  1.44011   -0.422924  3.15246   0.224585    0.675244    0.204871 
H -3.48012   -0.775114 -0.62798  -0.00805431  0.181902    0.284087 
H -4.65648    0.666232 -1.98467   0.404473    1.04962     0.183682 
36
Energy=-231.157801306 Properties=species:S:1:pos:R:3:forces:R:3
C -6.28196  -3.02224   0.286536   0.18983   -1.32608   -1.2186    
N -4.8842   -3.26791  -0.0498283  0.423593  -0.226388   2.08965   
C -4.44471  -4.32027  -0.928411  -0.356648   0.445558  -0.430337  
C -4.01457  -2.19428   0.149926   0.950795   1.03225   -0.607209  
C -3.39536  -1.88571   1.39117   -1.35073   -1.35706   -1.77547   
C -2.43598  -0.933226  1.50336    1.51778    1.49735    1.00314   
C -2.05728  -0.144706  0.426908   0.951131  -1.73961   -3.26636   
C -0.890554  0.728115  0.0355993 -0.650614   0.706439   2.32733   
C  0.416762  0.643461 -0.21933   -1.42615   -1.57254    1.59161   
C  1.41304   1.64914   0.0430512  0.12237    2.03896   -2.18861   
C  2.0255    2.07093   1.20064   -0.545858  -1.46458    0.576255  
C  2.99581   3.04907   1.17901    0.10766   -0.070265   0.747043  
C  3.31033   3.73864   0.0314883 -0.986207  -1.25776   -1.18291   
N  4.29336   4.75363   0.0468694  1.70906    0.424269   0.458958  
O  3.97328   5.83522   0.491454  -0.0997987 -0.0225067 -0.205661  
O  5.43929   4.45206  -0.278636  -1.07726    0.175147  -0.0444302 
C  2.67834   3.34764  -1.17598    0.190885   0.0537399  1.3542    
C  1.74146   2.33096  -1.14383    0.877571   0.884368   0.501018  
C -2.697    -0.439466 -0.810651  -0.218934   1.10237    0.590425  
C -3.66013  -1.38774  -0.967796  -0.853335  -0.0600898  0.351516  
H -6.90587  -3.85464  -0.111491   0.434094   0.323751   0.45516   
H -6.5487   -2.16647  -0.291163  -0.715213   1.01958   -0.213846  
H -6.51987  -2.86476   1.33556    0.411567  -0.0934931  0.0996219 
H -3.34939  -4.59336  -0.863443  -1.32074    0.621459   0.0669814 
H -5.06664  -5.16361  -0.714762  -0.0551543 -0.923706   0.367112  
H -4.75698  -4.02761  -1.93303    0.666748  -0.141028  -0.716949  
H -3.60284  -2.55425   2.19695   -0.243665  -0.0231215  0.495527  
H -2.00952  -0.759873  2.50894   -0.0178817 -0.0674304 -0.676977  
H -1.34114   1.6961    0.155453   0.549628   1.11402    0.222703  
H  0.875604 -0.28053  -0.482452   0.0835063 -0.975543   0.0930112 
H  1.78525   1.50793   2.11731    0.255775   0.550701  -0.359882  
H  3.50938   3.2029    2.11214    0.141817   0.4567     0.0566799 
H  2.94219   3.87235  -2.05865    0.0139554  0.224069  -0.65516   
H  1.21499   2.078    -2.028     -0.172101  -0.214272  -0.670119  
H -2.54455   0.261374 -1.6286     0.326036  -0.276773  -0.00759122
H -4.17029  -1.33773  -1.94759    0.166482  -0.858484   0.772183  
36
Energy=-230.333294405 Properties=species:S:1:pos:R:3:forces:R:3
C -7.06486   0.807757  -0.423813   0.947972   0.391094   -0.0539114  
N -6.11889  -0.202447   0.0327721 -1.0663     0.514922   -0.108764   
C -6.4425   -1.59163   -0.150383  -0.277566   0.0770598  -0.224505   
C -4.78256   0.181608   0.157504   1.31934   -0.261151   -0.621476   
C -4.22347   0.767254   1.32531   -1.81663   -1.25486    -1.59905    
C -2.89019   0.977338   1.46126    2.45259    0.854493    0.919494   
C -1.9977    0.707317   0.434385   0.619346  -4.33088    -2.95627    
C -0.498642  0.37385    0.0238452 -0.19091    3.26494     3.0378     
C  0.459226 -0.521949  -0.223667  -0.960325  -2.14698    -0.105735   
C  1.90686  -0.554055  -0.119124  -0.368139   3.31832     0.528807   
C  2.86458  -1.31102   -0.753791  -0.900644  -0.801931   -0.967469   
C  4.19653  -0.96089   -0.708441  -0.305024  -1.03111    -0.465902   
C  4.65106   0.0782006  0.0693232 -1.13296    0.908314    0.00110559 
N  6.02637   0.40672    0.0616684  0.731733  -0.999197    0.491402   
O  6.39609   1.41193    0.629836  -0.0511095  0.296321   -0.161868   
O  6.78347  -0.439108  -0.408888  -0.26115    0.643024   -0.0318992  
C  3.6931    0.863956   0.758665   0.176818  -1.098      -0.443897   
C  2.35533   0.526813   0.663198   1.68901    0.0729834   0.232389   
C -2.56366   0.143151  -0.74421   -0.253281   1.05248    -0.222294   
C -3.89307  -0.0873635 -0.920417  -0.711809   0.629903   -0.177545   
H -6.58454   1.55028   -1.10095   -0.175758  -0.536984    0.0430862  
H -7.31266   1.34924    0.460846  -0.77761    0.742182    0.628683   
H -7.96229   0.417521  -0.897295   0.237935  -0.233169    0.0904869  
H -7.30972  -1.75971   -0.856223   0.955872   0.195898    0.890836   
H -5.56192  -2.09177   -0.494037   0.506522  -0.571783   -0.729267   
H -6.60365  -2.02174    0.840303  -0.683091  -0.198179    0.0497563  
H -4.8849    0.879498   2.15548   -0.206199   0.392905    0.315084   
H -2.5438    1.43892    2.40469   -0.0158018 -0.425363   -0.507401   
H -0.235462  1.41069    0.124233   1.69207    0.692965   -0.121943   
H  0.229103 -1.53232   -0.468054  -1.23676   -1.00294     0.000998615
H  2.49918  -2.13391   -1.38966    0.486937   0.372993    0.255354   
H  4.84105  -1.53403   -1.35206    0.450168   0.00807579  0.179073   
H  4.05205   1.6748     1.33982    0.0890559  0.544556    0.397518   
H  1.63939   1.0661     1.22844   -0.349321   0.49956     0.249955   
H -1.92179   0.0730842 -1.61974   -0.0877534 -0.353141    0.162387   
H -4.16008  -0.344969  -1.9621    -0.527224  -0.22731     1.02498    
36
Energy=-230.703357284 Properties=species:S:1:pos:R:3:forces:R:3
C -5.87826  -2.71445   -1.53953    0.236292    0.657971  -0.878228 
N -5.7955   -1.27646   -1.31099    0.577415   -1.43517   -1.11222  
C -6.92603  -0.562136  -0.782078  -0.216416   -0.422485   0.0564737
C -4.50905  -0.767122  -1.12539    0.875985    0.827856   1.26943  
C -3.66097  -0.330816  -2.17883   -2.44232    -0.165386   1.17716  
C -2.48528   0.304051  -1.94449    2.45093     0.570351  -0.516314 
C -1.99925   0.494729  -0.659447   0.920174   -3.02824    3.35211  
C -0.652658  0.526651   0.220932  -0.198339    2.64695   -3.67786  
C  0.536231 -0.0797534  0.214163  -0.654579   -1.41955   -1.30575  
C  1.87539   0.27333    0.629687  -0.626391    1.80183    2.40193  
C  3.01255   0.402171  -0.134053  -0.639351   -0.242162  -1.32969  
C  4.1317    1.04058    0.354462   0.167102   -0.53534   -0.932136 
C  4.21711   1.46564    1.65955   -1.25517    -0.260584   0.414618 
N  5.40531   2.0763     2.1185    -0.00579935  1.24572    0.515238 
O  6.42278   1.89685    1.48408    0.112784   -0.179949   0.0340974
O  5.31677   2.83265    3.08294    0.0874714  -0.642035  -0.360232 
C  3.07176   1.32443    2.48328    0.645579   -0.431157  -0.979901 
C  1.94039   0.724258   1.96155    1.23633     0.413901   0.198289 
C -2.83966   0.0346251  0.393968   0.595405   -0.0240231 -0.235529 
C -4.02672  -0.602646   0.203429  -0.424988   -0.340322  -0.281903 
H -5.08144  -3.07133   -2.2311    -0.247068    0.433237   0.636    
H -6.79002  -2.80854   -2.08458   -0.882631   -0.648731  -0.322763 
H -5.89497  -3.3455    -0.654455   0.101763    0.0411265  0.326341 
H -7.8071   -1.23062   -0.546766   1.0647      0.781702  -0.389389 
H -6.59882  -0.033373   0.0879761 -0.10958     0.207834   1.08507  
H -7.16784   0.238095  -1.48463   -0.56569    -0.178312  -0.297215 
H -4.0734   -0.378239  -3.16215    0.0268885  -0.193924  -0.472265 
H -1.8894    0.607879  -2.82525   -0.187639   -0.143703   0.602656 
H -0.703665  1.58134    0.419438   0.661831    0.514287   1.12645  
H  0.647523 -1.0867    -0.113245  -0.691408   -0.991714  -0.930493 
H  2.93898   0.0760297 -1.18439    0.311242    0.265352   0.544966 
H  4.91055   1.2127    -0.367979   0.441946    0.0213801  0.230814 
H  3.14129   1.67313    3.48209   -0.0877943   0.154107   0.654134 
H  1.10369   0.553184   2.58891   -0.589548    0.125005   0.416144 
H -2.41789   0.0207508  1.39665   -0.212024    0.26042   -0.0332728
H -4.43703  -1.05255    1.12647   -0.477094    0.313751  -0.986759 
36
Energy=-233.633518966 Properties=species:S:1:pos:R:3:forces:R:3
C  3.78395   5.07662  -0.598807  -0.283445    0.235484   -0.529303 
N  3.80466   3.92436  -1.49913   -0.371231    0.681564    1.13701  
C  4.41219   4.14687  -2.76878   -0.771202    0.496145   -0.454875 
C  3.07533   2.80776  -1.187      0.494062   -0.0927371  -0.318619 
C  2.00997   2.85907  -0.302335  -1.4073     -1.28339     0.525418 
C  1.35488   1.69133   0.105041   0.633157    0.024244   -0.565076 
C  1.78005   0.391856 -0.336957  -0.535907    2.16891     0.501492 
C  1.0406   -0.768585  0.0326647  0.817813    0.141079   -0.268169 
C  0.237377 -1.00807   1.07077   -0.0775362   0.396241    0.560169 
C -0.419896 -2.25487   1.2733    -0.569183   -0.945587    0.257448 
C -0.588987 -3.2163    0.272724  -0.193094   -0.340041   -0.167596 
C -1.25998  -4.4104    0.482447  -0.0188936   0.548967   -1.42898  
C -1.8688   -4.63434   1.68279    0.210556    0.0408921   0.70502  
N -2.65292  -5.80742   1.83362    0.0478397   0.683003    1.43368  
O -2.97883  -6.43949   0.873151  -0.171302   -0.629882   -1.23481  
O -2.9798   -6.07713   2.97167   -0.229295   -0.317814    0.498328 
C -1.6631   -3.73952   2.73885   -0.673315   -0.0701462   0.338166 
C -0.985361 -2.5716    2.5225     0.591092    0.496108    0.458641 
C  2.82654   0.373225 -1.27782   -0.751209    1.18089     0.125768 
C  3.39649   1.55156  -1.732     -0.354082   -0.358964    0.907545 
H  4.80136   5.50372  -0.47125   -0.528781   -0.371222   -0.160002 
H  3.3832    4.79759   0.37386    0.239655   -0.0867638  -0.0510873
H  3.11706   5.873    -1.0054     0.394626   -0.273249    0.16926  
H  5.39058   3.73156  -2.80348    0.931387   -0.357399   -0.242606 
H  3.78681   3.75714  -3.57331    0.0701175  -0.376895   -0.0361345
H  4.45615   5.21977  -2.96856    0.200736    0.0326251   0.175578 
H  1.5022    3.76891  -0.041977   0.337513    0.344503    0.169724 
H  0.450788  1.8448    0.69916    0.409283   -0.444463   -0.132204 
H  1.2755   -1.57388  -0.610886   0.00623002 -0.903129   -0.611645 
H  0.103933 -0.281603  1.8624    -0.0498682   0.127505   -0.133497 
H -0.245988 -2.99428  -0.709977   0.292003   -0.00990022 -0.510876 
H -1.48381  -5.12243  -0.320525   0.415549    0.377656    0.211328 
H -2.15732  -3.92842   3.68872    0.222296   -0.0485374  -0.154623 
H -0.786353 -1.86968   3.34029   -0.350332   -0.33656    -0.231692 
H  3.1051   -0.545574 -1.72415    0.304846   -0.654828   -0.225041 
H  4.16656   1.4976   -2.44669    0.717208   -0.074312   -0.717731 
36
Energy=-232.538147878 Properties=species:S:1:pos:R:3:forces:R:3
C  2.71767   -2.96377    4.67261  -0.459849   0.683537   0.203941 
N  3.48854   -2.16235    3.72268  -0.725113  -0.407004   0.89653  
C  4.8182    -1.85843    4.13534  -0.163568   1.04546    0.33166  
C  2.86516   -1.58111    2.65044   0.399026  -0.0652795 -0.134781 
C  1.4966    -1.36413    2.63495  -1.08528    0.798794  -1.11904  
C  0.855643  -0.887569   1.48571   1.19014   -0.43058    0.399024 
C  1.57343   -0.644279   0.264913 -1.68362    1.37184    2.46547  
C  0.587816   0.124638  -0.569     2.23503   -1.2467    -0.862306 
C  0.603974   1.35742   -1.07906   0.527476   0.577286   0.826282 
C -0.148428   1.78609   -2.21077  -1.21221    0.19074   -0.911191 
C -1.05341    0.939888  -2.85811  -0.157031   0.0157292 -0.479915 
C -1.75311    1.31435   -3.99402   0.228588  -1.37467   -0.226599 
C -1.49183    2.52157   -4.57366   0.376303   1.51183    0.60883  
N -2.10905    2.87291   -5.80303  -0.0466612 -1.18443   -0.3345   
O -2.69446    3.90685   -5.93152  -0.220659   1.22884    0.150871 
O -2.04102    2.01561   -6.66044   0.0141728 -0.267636  -0.387717 
C -0.654046   3.4335    -3.92191   0.161143   0.231418  -0.617469 
C  0.0186919  3.05661   -2.7925    0.298566   0.267767   1.14249  
C  2.96867   -0.818526   0.325602 -1.25079    0.699003   0.569072 
C  3.58726   -1.20444    1.50375  -1.01481   -0.490391  -0.347399 
H  3.26618   -3.10555    5.62805  -0.305416   0.125203  -0.738483 
H  2.47909   -3.93523    4.2438    0.0747002 -0.146273  -0.0259738
H  1.74624   -2.46313    4.89615   0.658529  -0.365778   0.098228 
H  5.50663   -2.58872    3.78368   0.826274  -0.577317  -0.287263 
H  5.10245   -0.856306   3.81098   0.127677  -0.0454459 -0.343407 
H  4.86024   -1.80186    5.22529   0.0524165 -0.21112    0.0550481
H  0.89153   -1.34741    3.5221    0.0219635 -0.44597    0.213845 
H -0.198128  -0.627371   1.61132   0.383438  -0.147935  -0.411017 
H -0.0916686 -0.574346  -0.978336 -0.812496  -0.562544  -0.433281 
H  1.1385     2.1639    -0.593148  0.601617  -0.215634  -0.105839 
H -1.16115   -0.0576271 -2.50315  -0.320933  -0.427708   0.202012 
H -2.38635    0.624343  -4.56389   0.165493   0.144697   0.559518 
H -0.451699   4.39032   -4.39701  -0.143964  -0.122006   0.195579 
H  0.656804   3.76226   -2.24849  -0.145596  -0.18544   -0.466814 
H  3.56126   -0.545082  -0.508101  0.413      0.12105   -0.633648 
H  4.63391   -1.30985    1.51375   0.992457  -0.0933419 -0.0517567
36
Energy=-232.454373315 Properties=species:S:1:pos:R:3:forces:R:3
C  3.1588     2.13072   4.9322    0.422262   -0.30498    0.400088  
N  2.45757    0.877861  4.654     0.748662    1.2286     0.130037  
C  2.53049   -0.090696  5.69865  -1.74484     0.166689   0.279516  
C  2.04286    0.609175  3.37651  -0.378763   -0.396101   0.161547  
C  2.60348    1.24622   2.281    -0.190914   -0.262554  -1.7318    
C  2.08522    1.05752   0.994718 -0.0620438  -0.633087   1.27725   
C  0.930587   0.235815  0.757279  3.74634     1.01193    0.411481  
C  0.749812   0.183802 -0.697611 -1.80069    -0.822989  -0.0460108 
C  1.36745   -0.339659 -1.75813   1.58402    -0.0732037  1.20037   
C  0.882087  -0.564417 -3.08896  -1.73982     0.636415  -1.39433   
C  0.314182   0.492481 -3.80627  -0.295116   -0.0266656 -0.208784  
C -0.320882   0.318769 -5.02554  -0.559826    1.10079    0.591431  
C -0.490984  -0.94221  -5.51812   0.513152   -0.506337   0.0922244 
N -1.25297   -1.10612  -6.70396   0.528557   -1.44247    0.0427836 
O -2.01245   -0.252259 -7.05378  -0.62323     1.08758   -0.19645   
O -1.09693   -2.16105  -7.28491  -0.0254987  -0.359285  -0.359531  
C  0.125928  -2.02269  -4.8776   -0.52417    -0.393894  -0.298695  
C  0.763275  -1.835    -3.68231   1.18937    -0.100637   0.777746  
C  0.416829  -0.443121  1.87791   0.977089    0.577603  -0.973004  
C  1.0066    -0.307754  3.12429  -0.0280447   0.952326  -0.816853  
H  2.48711    2.85926   5.43408   0.261518   -0.406368  -0.236857  
H  3.55033    2.56962   4.01644  -0.172255    0.116683   0.2392    
H  4.03334    1.94237   5.59852  -0.573269    0.0916102 -0.350456  
H  3.40124   -0.69951   5.65289   0.870153   -0.507304   0.00428959
H  2.43584    0.394105  6.67141   0.296372    0.125727  -0.0117481 
H  1.63646   -0.714305  5.62957   0.167252   -0.324839   0.0364652 
H  3.55664    1.74028   2.30941  -0.00229566  0.349096   0.279805  
H  2.67161    1.49772   0.184604 -0.572581   -0.191103   0.120735  
H -0.214574   0.594475 -0.835962 -1.464       0.0827035 -0.921955  
H  2.41565   -0.608963 -1.72666   0.168007   -0.574788   0.696749  
H  0.310519   1.46196  -3.36726   0.180819    0.574732   0.176121  
H -0.855167   1.12332  -5.54428   0.484716   -0.120239   0.308886  
H -0.0211019 -3.02243  -5.27895   0.145434    0.226901   0.0197841 
H  1.27877   -2.65964  -3.17703  -0.452282    0.15634   -0.23529   
H -0.360382  -1.14948   1.74378  -0.62182    -0.461634  -0.0886008 
H  0.602898  -0.842968  3.935    -0.452258   -0.577258   0.623854  
36
Energy=-232.734364209 Properties=species:S:1:pos:R:3:forces:R:3
C -3.7626   -0.532893    2.90914   0.170776    0.0294159 -0.686555 
N -2.37886  -0.909993    3.19613  -0.877936    0.494363  -0.325128 
C -2.1572   -1.3795      4.5233    0.895732    0.913537   0.306149 
C -1.3862   -0.581693    2.31126   0.122219   -0.412292   0.26886  
C -1.55544   0.418316    1.36701   1.0212      0.641228  -1.34763  
C -0.583749  0.657209    0.388518  0.36466    -0.525971   0.739756 
C  0.604691 -0.144554    0.290819  0.0366563   2.75533    1.32449  
C  1.76788   0.522029   -0.383979 -1.28116    -2.22993   -0.0520313
C  2.65243  -0.244176   -1.02483   0.210601   -1.23084   -1.03258  
C  3.44561   0.19739    -2.1515    1.5941      1.09015    0.559739 
C  3.88293  -0.499134   -3.28186  -0.0927042  -0.312413   0.314874 
C  4.82652   0.00894423 -4.16025  -0.127097   -1.2314    -0.0470818
C  5.43431   1.19703    -3.87622  -0.451126    0.823823   0.0933559
N  6.47707   1.64968    -4.72573   0.320469    0.630736   1.26919  
O  6.59003   1.19835    -5.82654  -0.0957376  -0.627628  -1.21385  
O  7.23774   2.4618     -4.23932   0.306185    0.470111   0.0779324
C  4.97666   1.96701    -2.80106   0.684112    0.384564   0.193401 
C  4.03335   1.46021    -1.95048  -0.551079    0.688783  -0.111422 
C  0.777512 -1.11466     1.29568  -0.874617    0.883153   0.0350819
C -0.158594 -1.26809     2.30552  -0.182376    0.0324397 -1.23432  
H -3.84266   0.530005    2.59664  -0.0887091  -0.614589   0.289905 
H -4.40164  -0.706057    3.77295   0.207553    0.0804663  0.029638 
H -4.15616  -1.17224     2.08413   0.257251    0.442923   0.351234 
H -2.58809  -2.33996     4.67426  -0.296011   -0.889164   0.206768 
H -1.08952  -1.38377     4.74758  -0.00523454 -0.295674  -0.0975488
H -2.57202  -0.66861     5.2413   -0.296804    0.0191503  0.141144 
H -2.30849   1.18029     1.44269  -0.457564   -0.251974  -0.0407012
H -0.747388  1.54532    -0.226625  0.349895   -0.477826   0.0023084
H  1.84028   1.57027    -0.501381 -0.777314    0.715019  -0.165347 
H  2.74848  -1.30047    -0.807467 -0.541797   -0.181602  -0.212468 
H  3.52591  -1.48923    -3.43962  -0.337868   -0.548395  -0.163591 
H  5.2477   -0.570462   -4.99016  -0.53581     0.103682   0.312527 
H  5.4726    2.90993    -2.58401  -0.155346   -0.124405  -0.141395 
H  3.63826   2.05561    -1.11952   0.62734    -0.147302  -0.366046 
H  1.68589  -1.65667     1.34123   0.615879   -0.38943    0.0454221
H  0.012942 -1.99404     3.04732   0.241654   -0.708028   0.675922 
36
Energy=-232.993302437 Properties=species:S:1:pos:R:3:forces:R:3
C  2.9359    -0.107197   5.39471   0.270262  -0.206747   0.209953 
N  3.7049    -0.381196   4.18124  -0.717232   0.115001   1.04256  
C  5.11806   -0.421354   4.37131   0.0601145 -1.62862   -0.731469 
C  3.08483   -0.295268   2.96293   0.494011  -0.291491  -0.118236 
C  1.90945    0.419049   2.79413  -1.01994    0.544773  -1.41615  
C  1.21961    0.393939   1.57668   1.1977    -0.191221   0.470796 
C  1.6703    -0.401309   0.467976 -1.15071    2.29092    2.48351  
C  0.839662  -0.262349  -0.696687  0.831472  -1.23327   -0.815409 
C -0.0240021  0.628685  -1.18692  -0.543423   1.66748    0.542895 
C -0.567761   0.785337  -2.5231   -0.15079   -1.88774   -0.637614 
C -1.90441    1.08641   -2.80024  -0.0573384  0.151328   0.0654008
C -2.46401    0.936341  -4.05898  -0.894511  -0.0109888  1.04666  
C -1.72007    0.384725  -5.06093   0.682854   0.126346  -0.195027 
N -2.35073    0.125788  -6.30549   1.49471   -0.308866  -0.321552 
O -3.54281    0.0811104 -6.37755  -1.3385     0.117826   0.152664 
O -1.60215   -0.0738798 -7.24064   0.19607   -0.0801188 -0.540903 
C -0.357781   0.139833  -4.8548    0.0609882 -0.462002  -0.536256 
C  0.185855   0.30701   -3.61114   0.822964   0.364232   0.198027 
C  2.89514   -1.07075    0.647816 -0.74828    0.893193   0.397464 
C  3.60232   -0.954823   1.83359  -1.18564    0.0253194 -0.253584 
H  2.06327   -0.789736   5.47515   0.468241   0.402841  -0.160985 
H  2.59234    0.925212   5.4199   -0.146397   0.118126   0.0918121
H  3.58071   -0.253973   6.29303  -0.425165  -0.026566  -0.742703 
H  5.55715    0.537897   4.5054    0.371264   0.892755   0.204536 
H  5.36567   -1.09013    5.19695  -0.0225942  0.187505   0.265498 
H  5.5545    -0.911554   3.49828   0.230813   0.298101  -0.0369025
H  1.57202    1.1715     3.48215  -0.0611124 -0.270316   0.526753 
H  0.378565   1.08734    1.50087   0.222316  -0.579795  -0.225132 
H  1.01684   -1.14271   -1.25472   0.156815  -0.723385  -1.51392  
H -0.385263   1.45527   -0.588183  0.246594   0.125096   0.521303 
H -2.5373     1.38051   -1.99675  -0.34617    0.317638   0.45865  
H -3.5327     1.07361   -4.26123   0.46355    0.201293   0.331187 
H  0.222133  -0.303366  -5.66068  -0.0963177  0.221088   0.108799 
H  1.25565    0.150064  -3.43232  -0.486327  -0.190283  -0.221722 
H  3.33277   -1.57852   -0.171723  0.273711  -0.479822  -0.56683  
H  4.52147   -1.45833    1.92491   0.845998  -0.48962   -0.0840671
36
Energy=-232.57112793 Properties=species:S:1:pos:R:3:forces:R:3
C  2.85823    4.94692   2.52777   -0.516784  -0.223548   0.123666 
N  3.35791    3.5748    2.61075   -0.592534   1.20639   -0.610528 
C  4.57278    3.40122   3.33506    0.560734   0.570506  -0.52898  
C  2.80213    2.60561   1.81833    0.111628  -0.373091   0.34411  
C  2.08071    2.92357   0.67871   -0.802063  -1.11509   -1.20631  
C  1.41205    1.93354  -0.0502923  0.553943  -0.704319   0.4893   
C  1.40602    0.559213  0.369171   1.92018    1.2952    -1.14507  
C  1.14395   -0.494642 -0.643524  -1.82369   -0.298407   1.42477  
C  0.249901  -1.43956  -0.346918  -0.184794   0.0406949  1.04025  
C -0.436455  -2.40428  -1.17079    0.336646  -1.14779   -2.26249  
C  0.144807  -3.64598  -1.44355   -0.118804   0.0321384 -0.0951804
C -0.347474  -4.51174  -2.40699    1.11461   -0.39856   -0.169687 
C -1.38609   -4.11343  -3.1971    -1.27756    0.960136   0.466209 
N -1.82698   -4.93716  -4.2661     1.10254   -0.463462  -0.414145 
O -2.95864   -5.31578  -4.33115   -1.15415    0.0978321  0.126399 
O -0.952495  -5.26197  -5.04362    0.221602  -0.0968345 -0.283003 
C -2.05007   -2.91495  -2.91236   -0.222858  -0.177387  -0.610864 
C -1.56299   -2.07653  -1.94801   -0.0964505  0.752412   1.13464  
C  2.19235    0.255815  1.49627   -0.0121134  1.20793   -0.697152 
C  2.91694    1.24246   2.1452    -1.08553    0.171656  -0.238172 
H  2.15814    5.07301   1.67466    0.519377  -0.0280485  0.776211 
H  3.67535    5.6598    2.43478    0.0643404  0.0188534 -0.188321 
H  2.31505    5.20065   3.46845    0.211105  -0.176483  -0.472738 
H  4.41819    2.80878   4.20458    0.0709036 -0.554782   0.825277 
H  5.35269    2.97831   2.70014    0.0270168 -0.433539  -0.0381839
H  4.96761    4.37979   3.61697   -0.193435  -0.0428287  0.236169 
H  2.15211    3.87228   0.180445  -0.152555   0.310827   0.245919 
H  0.981199   2.26167  -0.999299  -0.0394331 -0.479836   0.342999 
H  1.56524   -0.495055 -1.61324    0.244587   0.610111  -0.720154 
H -0.0807872 -1.60634   0.670466  -0.0576814  0.680949   0.421993 
H  1.0425    -3.91036  -0.936699   0.414813  -0.216835   0.403335 
H  0.159884  -5.43958  -2.69607   -0.101442   0.356017   0.470016 
H -2.87366   -2.60805  -3.55241    0.0695151 -0.0945191  0.247318 
H -2.08223   -1.14733  -1.68712    0.226883  -0.290662  -0.408895 
H  2.31739   -0.755645  1.78317    0.0589445 -0.703089   0.210719 
H  3.50488    0.974123  2.97526    0.602495  -0.292541   0.760573 
36
Energy=-232.428424326 Properties=species:S:1:pos:R:3:forces:R:3
C  2.53548   -3.24869   4.57622   0.593141  -0.284853   -0.712318 
N  1.3695    -3.15462   3.69842   0.89744    0.00498912  0.718522 
C  0.426874  -4.20857   3.87786  -0.387555  -0.0402302  -1.44673  
C  1.35885   -2.25674   2.66409  -0.473552  -0.136081    0.15697  
C  2.53109   -1.72553   2.15036   0.38672    1.22315    -1.32696  
C  2.50072   -0.715861  1.18167  -0.839615  -0.658784    0.621894 
C  1.26386   -0.156881  0.709992  2.61287   -1.78542    -1.99846  
C  1.52009    0.472658 -0.648507 -2.0389     0.325501    2.74603  
C  0.535199   0.947299 -1.41329  -0.177138  -0.184804    1.15595  
C  0.776588   2.02335  -2.32531   0.0380933  0.797192   -2.54817  
C  0.938551   3.38724  -2.06516  -0.147966  -0.447666    0.324482 
C  1.10581    4.32959  -3.0672   -0.452508   0.62335     0.744999 
C  1.01821    3.94169  -4.37238   0.62596   -1.06232    -0.311813 
N  1.08427    4.92628  -5.39246  -1.07722   -0.248126   -0.614555 
O  1.94667    5.75343  -5.37389   0.938172   0.668558    0.309657 
O  0.191195   4.88928  -6.21452  -0.119874  -0.178569   -0.321294 
C  0.935108   2.57994  -4.68385  -0.551225   0.340568   -0.784017 
C  0.786138   1.65841  -3.68447   0.343843  -0.570157    0.0982325
C  0.0896024 -0.753388  1.20599   1.15301   -0.385708   -0.224878 
C  0.150879  -1.81299   2.09655   0.637539   1.16442    -0.0181224
H  2.60636   -4.24687   5.05834  -0.151621   0.641697   -0.396871 
H  2.49632   -2.47747   5.34318  -0.103647   0.0333462   0.152436 
H  3.46908   -3.07397   3.99127  -0.564236  -0.317886    0.560763 
H  0.213043  -4.38057   4.9053   -0.240176  -0.0329534   0.780293 
H -0.481469  -3.98953   3.31467  -0.130025   0.053636    0.323115 
H  0.804743  -5.12442   3.4181    0.197944  -0.387854    0.131261 
H  3.49618   -2.17319   2.29742   0.110351   0.00788716  0.467203 
H  3.46875   -0.45453   0.747464 -0.552709   0.17697     0.0694616
H  2.51053    0.766072 -0.873827  0.760299   0.290089    0.175505 
H -0.469899   0.549304 -1.35314  -0.0537122  0.27979     0.200838 
H  0.864276   3.72604  -1.05901   0.135378   0.149032    0.623179 
H  1.13232    5.40909  -2.8779    0.193919  -0.550865    0.272027 
H  0.86224    2.28534  -5.72791   0.162528   0.0470101   0.182775 
H  0.748699   0.584879 -3.90174  -0.13214    0.523489   -0.125585 
H -0.847253  -0.460559  0.809063 -0.68238    0.221005   -0.227451 
H -0.748463  -2.24233   2.43352  -0.911008  -0.299403    0.241623 
36
Energy=-233.066089727 Properties=species:S:1:pos:R:3:forces:R:3
C -1.44456   5.00015   0.977455  0.654028   -0.500554   0.269057 
N -1.46137   4.15608  -0.216933 -0.0343933   0.683807   1.15736  
C -2.39856   4.53496  -1.22133  -0.855144   -0.0888593  0.447962 
C -0.796075  2.95878  -0.21533   0.00069474  0.157316  -0.434486 
C -0.443847  2.32433   0.96521   0.735268   -1.63632    0.281777 
C  0.345228  1.1685    0.954316  0.0625441   0.0690796 -0.831679 
C  0.859111  0.614744 -0.26799  -1.19769     1.30727    0.959213 
C  1.52056  -0.651009 -0.334605  0.735066    0.345996   0.261534 
C  2.5631   -1.04291   0.400047  0.406082   -0.183709   1.80098  
C  3.06571  -2.39848   0.509709  0.504175   -0.544929  -1.57678  
C  3.93687  -2.94805   1.45477  -0.0251245   0.401358  -0.0306565
C  4.54106  -4.18435   1.29168   0.846365    0.607134   0.633735 
C  4.36373  -4.86732   0.12389  -1.2321     -0.221372  -1.0007   
N  5.07031  -6.07589  -0.112636  0.871025    0.45864    0.819587 
O  4.51992  -7.0456   -0.542722 -0.824622   -0.658925  -0.71402  
O  6.23836  -6.04399   0.218097  0.534468   -0.0965636  0.0681749
C  3.44175  -4.3969   -0.817889  0.170441   -0.321929  -0.505343 
C  2.84024  -3.18209  -0.637324 -0.805401   -0.28251   -0.0746908
C  0.439534  1.24539  -1.45414  -0.952689    0.296616   1.21915  
C -0.416017  2.33455  -1.41703   0.797021   -0.221593   0.567587 
H -1.79579   4.44948   1.87591   0.097382    0.406068  -0.409433 
H -2.05618   5.88903   0.834786 -0.00606165 -0.202091  -0.0101061
H -0.403246  5.35272   1.16629  -0.542077   -0.325405  -0.0127862
H -1.90657   4.76779  -2.13494   0.256082    0.203419  -0.935656 
H -3.15747   3.76435  -1.3644    0.0522489  -0.327672  -0.303574 
H -2.96732   5.40032  -0.874026  0.223122    0.0901644 -0.185974 
H -0.901502  2.54264   1.91195   0.107215    0.493781   0.0913696
H  0.460742  0.671507  1.92053   0.298763   -0.0255768 -0.547577 
H  1.19658  -1.28463  -1.11652  -0.630869   -0.458698  -0.535664 
H  3.05504  -0.36842   1.08947  -0.340591    0.261069   0.198972 
H  4.19978  -2.36442   2.30501   0.0227269   0.27511    0.607654 
H  5.30091  -4.57651   1.97776  -0.519097    0.337923  -0.0188045
H  3.31321  -4.94915  -1.74561  -0.0715855   0.0278786  0.229323 
H  2.09318  -2.80648  -1.34577   0.70169    -0.487979   0.0563615
H  0.693024  0.814163 -2.3873    0.268126   -0.208424  -0.653302 
H -0.719297  2.76988  -2.32544  -0.307081    0.370481  -0.888567 
36
Energy=-232.568264174 Properties=species:S:1:pos:R:3:forces:R:3
C -1.1194    -3.22232    4.14647  -0.489446  -0.042482   0.284675 
N -1.39732   -1.86277    3.68472   0.157266  -1.28734    0.128165 
C -2.63317   -1.3266     4.15359   0.869987   1.69971    0.299393 
C -0.643543  -1.33186    2.67176  -0.221464   0.388601   0.188914 
C  0.0728809 -2.13636    1.80011   1.02295    0.343037  -1.47998  
C  0.937903  -1.57919    0.851432 -0.716134   0.341694   1.06572  
C  1.15515   -0.161343   0.766105 -1.03355   -2.48857   -2.13897  
C  1.79327    0.0301085 -0.594174  0.0805863  1.6648     2.09404  
C  1.5678     0.991734  -1.49118  -1.5453     0.589831   0.146915 
C  2.43015    1.4925    -2.51929   1.68712   -0.560314  -1.15901  
C  3.14361    0.598396  -3.32281   0.47459    0.0997275 -0.202227 
C  4.10093    1.0078    -4.23715   0.356713  -1.29895    0.348781 
C  4.44185    2.32725   -4.30399  -0.497294   1.50806    0.440125 
N  5.51849    2.74319   -5.13088  -0.48735   -1.21521   -0.6251   
O  5.9256     3.86676   -5.12114   0.201064   1.16765    0.390855 
O  5.93629    1.87188   -5.86641   0.6394    -0.222673  -0.475585 
C  3.70371    3.26869   -3.57795   0.557952   0.344176   0.196397 
C  2.7505     2.85217   -2.69021  -1.38252    0.102378   0.415892 
C  0.373046   0.634314   1.62399  -0.0768908 -1.03249   -0.944428 
C -0.542178   0.0592457  2.49074   1.20062   -0.399219  -0.250611 
H -0.324082  -3.22339    4.9219   -0.373539   0.0440965 -0.413249 
H -0.820494  -3.86368    3.31952   0.0643843 -0.0490457  0.189237 
H -2.04001   -3.67273    4.58682   0.624412   0.418746  -0.236211 
H -3.47674   -1.92948    3.91723  -0.668357  -0.594607  -0.195318 
H -2.56844   -1.13753    5.22611  -0.170106  -0.293206   0.283416 
H -2.75379   -0.33149    3.7198   -0.293631  -0.129972  -0.179705 
H -0.132156  -3.18085    1.65721   0.0748696 -0.226966   0.398267 
H  1.35655   -2.2838     0.128821  0.0735399  0.517411   0.250836 
H  2.69036   -0.523791  -0.673348  0.899603  -0.449518  -0.105661 
H  0.599843   1.46898   -1.57795  -0.169727   0.407071   0.859555 
H  2.9935    -0.445545  -3.18035  -0.234518  -0.565113  -0.0668587
H  4.73418    0.309472  -4.79679  -0.566649   0.0966024  0.208207 
H  3.98871    4.31624   -3.63775  -0.14933   -0.199638  -0.0837166
H  2.13969    3.57125   -2.13261   0.462406  -0.136888  -0.156019 
H  0.406684   1.68806    1.5266    0.0822487  0.763905  -0.0242296
H -1.11924    0.687868   3.10599  -0.453907   0.694705   0.547488 
36
Energy=-233.069504213 Properties=species:S:1:pos:R:3:forces:R:3
C  4.85749   2.62724    3.48174   0.648072   0.231274  -0.153801  
N  5.1085    1.52947    2.54865  -0.696213   0.840397   0.568839  
C  6.47449   1.19472    2.31824   0.419106   0.86417    0.397776  
C  4.07964   1.05118    1.7813    0.409094  -0.394633   0.107255  
C  2.94223   1.8047     1.53888  -1.6448    -0.278437  -1.30272   
C  1.84661   1.25785    0.861193  1.14208   -0.148488   0.170275  
C  1.8324   -0.111818   0.426945 -0.222437   2.85584    0.872876  
C  0.664371 -0.529754  -0.283716  0.738624  -1.07893    0.481498  
C -0.446903  0.0639569 -0.722761 -0.404322   1.6676    -0.711597  
C -1.36575  -0.488833  -1.6975   -0.565433  -1.42807    0.808659  
C -2.30071   0.156972  -2.51168   0.0655688  0.215997   0.248975  
C -3.28584  -0.522018  -3.21066  -0.336897   1.24992    0.25354   
C -3.42342  -1.86823   -3.03622   0.738568  -1.39677    0.404307  
N -4.51058  -2.5585    -3.63421   0.123618   1.35363   -0.557344  
O -4.60239  -3.74928   -3.59115   0.144744  -1.2459     0.388693  
O -5.28607  -1.83477   -4.22547  -0.816532   0.0758031 -0.363243  
C -2.46623  -2.5697    -2.29459  -0.258725  -0.52493    0.313343  
C -1.48943  -1.88868   -1.62209   0.637877  -0.549423  -0.395345  
C  3.02076  -0.836409   0.635485 -0.272293   1.21292   -0.035541  
C  4.12257  -0.241352   1.22837  -1.12456    0.0954999  0.0741817 
H  4.79186   2.25425    4.52596   0.0443491  0.102399  -0.537203  
H  3.9397    3.15349    3.22627   0.116965  -0.145236   0.247276  
H  5.68334   3.37508    3.42706  -0.467223  -0.493881   0.0576626 
H  6.60219   0.142762   2.22875   0.27162   -0.753418  -0.124313  
H  6.87509   1.71853    1.44911  -0.0285588 -0.12738   -0.450466  
H  7.07323   1.57277    3.14985  -0.0654277 -0.311565   0.171076  
H  2.90312   2.87086    1.66222   0.0693433  0.11019    0.413507  
H  1.05351   1.96489    0.606243  0.128204  -0.619782   0.111165  
H  0.7558   -1.57472   -0.416095  0.0872101 -1.091     -0.825255  
H -0.683282  1.08738   -0.460154  0.322936   0.252242  -0.115398  
H -2.29838   1.22071   -2.54488   0.105853   0.644699  -0.156994  
H -4.08243  -0.0166856 -3.76917   0.625638   0.0329175  0.158894  
H -2.59032  -3.64154   -2.16064   0.0637822  0.182615  -0.138894  
H -0.71186  -2.41764   -1.05936  -0.792339  -0.0362404 -0.222018  
H  3.10886  -1.81262    0.235171  0.0317359 -0.764265  -0.167393  
H  4.998    -0.811083   1.35383   0.76077   -0.599757   0.00773039
36
Energy=-233.863368647 Properties=species:S:1:pos:R:3:forces:R:3
C  6.50869   0.861286 -1.70098    0.423365   0.361056   -0.417397  
N  5.84905  -0.385835 -1.46414    0.565002  -0.125159   -0.437358  
C  6.4512   -1.57805  -2.02261   -0.555048  -0.0615784   0.121787  
C  4.54605  -0.362988 -1.11292   -0.783364   0.308001    0.323102  
C  3.76945   0.802397 -1.22449   -0.618776  -0.258137    0.0338171 
C  2.4591    0.861425 -0.782427  -0.0698993 -0.0576262   0.0863558 
C  1.87223  -0.251339 -0.158113  -0.011462  -0.35845    -0.190114  
C  0.497861 -0.318144  0.313632   1.06853    0.307124   -0.197925  
C -0.272765  0.749579  0.587116  -0.408871  -0.932185    0.105845  
C -1.63572   0.622798  1.02005   -0.183157  -0.524732    0.0787369 
C -2.32605  -0.613052  1.0595    -0.38791    0.760294   -0.278726  
C -3.6462   -0.664607  1.40439   -0.718779   0.508894    0.468746  
C -4.32406   0.494072  1.83597    0.615206   0.25808    -0.340893  
N -5.69166   0.412185  2.20135   -0.0193873  0.94482     0.345233  
O -6.20754  -0.670671  2.32372   -0.18311   -0.804142   -0.0891704 
O -6.2763    1.46372   2.41618    0.0577464 -0.00787874 -0.0940705 
C -3.65891   1.72959   1.83238    0.493939  -0.273437   -0.32473   
C -2.33299   1.76091   1.40031   -0.889134   0.596085    0.576059  
C  2.66073  -1.42351  -0.0804129 -0.853568   0.590338    0.367248  
C  3.94033  -1.47883  -0.532098   0.0168739  0.164159   -0.0341454 
H  7.59454   0.82339  -1.51266   -0.473349  -0.211667    0.164277  
H  6.02949   1.60888  -1.09142    0.316582   0.236543    0.653636  
H  6.38079   1.24665  -2.71491    0.0639676 -0.22435    -0.49329   
H  7.07967  -2.04946  -1.28307    0.33708   -0.309776    0.266162  
H  5.6916   -2.3069   -2.35767    0.240181   0.402443    0.163449  
H  7.05334  -1.29866  -2.87038    0.261756   0.0554655  -0.37969   
H  4.18811   1.61948  -1.76485   -0.097848   0.522101   -0.119329  
H  1.85577   1.76123  -0.93725    0.388814  -0.331565    0.0412067 
H  0.142946 -1.32287   0.487248  -0.0834118  0.051953   -0.0222041 
H  0.101078  1.73929   0.525199   0.308711   0.605783   -0.162082  
H -1.91666  -1.51012   0.678989   0.621897  -0.545648   -0.147174  
H -4.23151  -1.57383   1.36102    0.183103  -0.0323609   0.0421097 
H -4.12924   2.6705    2.1138    -0.111928  -0.517193    0.00215425
H -1.84792   2.72967   1.39915    0.102489  -0.140511   -0.0947235 
H  2.23446  -2.25927   0.444803  -0.03188   -0.299388   -0.0579716 
H  4.49794  -2.36769  -0.393952   0.41564   -0.657355    0.0410695 
36
Energy=-233.294835163 Properties=species:S:1:pos:R:3:forces:R:3
C  4.08083  -0.418422 -4.80501   0.646501   -0.216348  -0.679709  
N  3.73721   0.794297 -4.12761  -0.0350806   0.238677  -1.14996   
C  4.4371    2.01073  -4.48304  -0.330668   -0.352466  -0.536621  
C  3.09774   0.675989 -2.94492  -0.545236   -0.224751   0.750004  
C  3.01538  -0.551912 -2.2673   -0.14101     0.257342   0.501084  
C  2.28536  -0.70402  -1.10117  -0.210932    0.108755   0.170616  
C  1.55686   0.376023 -0.576554  0.0271881   0.41639   -0.209876  
C  0.758729  0.361443  0.63995   0.0928925  -0.54819   -0.443147  
C  0.164251 -0.733573  1.14613   0.503419   -0.808667   0.585129  
C -0.455055 -0.886087  2.44993  -0.487385    0.890633   0.0932886 
C -0.650019 -2.03409   3.25586  -0.314909    0.723012  -0.927495  
C -1.41409  -1.97228   4.38581  -0.7016      0.850497   0.837979  
C -1.93522  -0.742164  4.83696   0.327028    0.27343   -1.09776   
N -2.7223   -0.68613   6.01518   0.375369    0.41469    1.02876   
O -3.63404  -1.4635    6.14981  -0.382036   -0.529455  -0.206213  
O -2.39745   0.123973  6.87069  -0.0565499   0.0664124 -0.447093  
C -1.73694   0.417996  4.073     0.363197   -0.359652  -0.178086  
C -1.01743   0.306427  2.8832   -0.633981    0.766442   1.47104   
C  1.675     1.61059  -1.25745  -0.513108   -0.654427   0.681504  
C  2.40732   1.75619  -2.39189   0.00328844 -0.248077   0.0788432 
H  3.22124  -1.0688   -5.03758   0.176505    0.367009   0.387254  
H  4.81472  -0.934419 -4.20898   0.321612   -0.801448   0.276509  
H  4.60376  -0.242883 -5.74769  -0.261379    0.420819  -0.0874373 
H  5.4176    2.01512  -4.0328    0.562068    0.0918884  0.159005  
H  4.54961   2.11971  -5.57663  -0.159969   -0.213193   0.441874  
H  3.87533   2.85118  -4.11238  -0.00985214  0.339797  -0.00716042
H  3.62727  -1.34854  -2.62208  -0.0104106  -0.537419  -0.00669179
H  2.28778  -1.65454  -0.558845  0.0193377   0.356122  -0.331305  
H  0.646259  1.32658   1.11053   0.185234   -0.0316794  0.12224   
H  0.175946 -1.66231   0.635808  0.49623    -0.668569  -0.750102  
H -0.361639 -3.00396   2.95041   0.620612   -0.605931  -0.451069  
H -1.66019  -2.84324   4.97913   0.198282   -0.0412215 -0.124861  
H -2.14267   1.39319   4.33776   0.0100367  -0.463847   0.206604  
H -0.888264  1.21636   2.3095   -0.155207   -0.266635   0.0364662 
H  1.07634   2.42473  -0.890251  0.0492318   0.296232   0.0630748 
H  2.41058   2.69156  -2.88704  -0.0287174   0.693829  -0.256701  
36
Energy=-232.459583701 Properties=species:S:1:pos:R:3:forces:R:3
C  1.40698    5.86001  -0.40898    0.0406138  0.729095   0.221957 
N  0.992702   4.76115  -1.22659   -0.171364   0.160061   0.0491491
C  0.0578771  5.03743  -2.29694    0.393459  -0.483553  -0.0274112
C  1.12619    3.51718  -0.720214   0.202359  -0.872758   0.522747 
C  1.43193    3.2976    0.633295  -0.0738286 -0.8076    -0.172515 
C  1.66078    2.03093   1.14233    0.0784972 -1.03766    0.13529  
C  1.63594    0.912237  0.293612  -2.69395   -1.48944   -2.21256  
C  1.4511    -0.588629  0.488703   1.75711    1.87151    2.18671  
C  0.796632  -1.64705  -0.0213067  0.299762   1.3859     0.449579 
C  0.992715  -3.00127   0.416962   0.581888  -0.322267   0.931549 
C  1.55023   -3.31403   1.68061    0.25461   -0.320723  -0.969742 
C  1.84295   -4.60531   2.01426   -0.310677  -1.30895   -0.238315 
C  1.49579   -5.66805   1.15498   -0.373072   1.1483    -0.506251 
N  1.78408   -7.00194   1.5403     0.618213  -1.05121   -0.644685 
O  1.18477   -7.51001   2.45484   -0.260231   0.230654   0.496879 
O  2.62529   -7.59108   0.877748  -0.197951   0.278826   0.0461572
C  0.918315  -5.39126  -0.0935487  0.3297     0.408085   0.352437 
C  0.703423  -4.05645  -0.436847  -0.389001  -0.735192  -0.145881 
C  1.29893    1.15072  -1.05964    0.484056   0.286229   0.235557 
C  1.05879    2.39497  -1.54813    0.27704    0.0917145  0.0685202
H  0.581925   6.51044  -0.0740213  0.115399  -0.113544  -0.275282 
H  2.13449    6.41058  -0.981434   0.104335   0.785939  -0.408895 
H  1.96095    5.57171   0.487079  -0.19863   -0.127653  -0.310359 
H  0.416132   5.86355  -2.89132    0.167871   0.281501  -0.204336 
H -0.084134   4.16259  -2.95645    0.148668   0.495941   0.422132 
H -0.894172   5.29906  -1.86741   -0.656031   0.201032   0.0982696
H  1.3759     4.13484   1.28963    0.110411  -0.0460606  0.578768 
H  1.83554    1.88038   2.2121    -0.0815172  0.169865  -0.370908 
H  2.14127   -0.701442  1.31122    0.178086  -1.30908    0.464195 
H  0.0376969 -1.53562  -0.752557  -0.349946   0.265518  -0.822947 
H  1.90993   -2.57612   2.34636   -0.0934126  0.793828   0.380031 
H  2.34992   -4.87661   2.93106   -0.129454   0.209938   0.0538998
H  0.661113  -6.15675  -0.824026   0.161961   0.0540264  0.460998 
H  0.265205  -3.87245  -1.41045    0.0707468  0.160063   0.0799188
H  1.3322     0.30495  -1.72268   -0.231468  -0.0280813 -0.182883 
H  0.867537   2.51494  -2.58211   -0.164246   0.045733  -0.74178  
36
Energy=-232.2158741 Properties=species:S:1:pos:R:3:forces:R:3
C  5.86262  -2.79509  -1.90906    0.25335   -0.402845   -0.583982 
N  5.19864  -2.6413   -0.65122    1.13976   -0.678761    0.176967 
C  5.60902  -3.51843   0.424932  -0.188944   0.617314    0.276621 
C  3.99701  -2.02696  -0.632563  -0.917142   0.607072   -0.22069  
C  3.28195  -1.76305  -1.8127    -0.358466   0.0931115   0.528698 
C  2.09356  -1.05336  -1.81272   -1.20478    0.495937    0.432042 
C  1.58223  -0.529653 -0.614103   0.437049  -0.0228124   2.93004  
C  0.356651  0.175516 -0.0893227 -0.127474   0.0367784  -2.64572  
C  0.173404  1.25577   0.690523   1.25251   -0.802948   -1.58429  
C -1.01654   2.07475   0.661747  -1.61946    0.161162    0.345341 
C -1.26369   3.28682  -0.0276275  0.504552  -0.852553    1.03579  
C -2.44628   3.95096   0.129909  -1.54186   -0.0752012   0.597472 
C -3.49082   3.39134   0.894145   1.25661   -1.01617     0.376984 
N -4.72366   4.07509   1.04861   -1.24975    0.50274    -0.904555 
O -4.83934   4.89503   1.92497    0.252466   0.0756825   0.453233 
O -5.59998   3.83686   0.230691   0.428597  -0.178223    0.292315 
C -3.28483   2.17822   1.56856    0.282946   0.40148    -0.286367 
C -2.03828   1.56363   1.44971   -1.14       0.0705161   0.100002 
C  2.30168  -0.829822  0.566582   0.30658    0.372949   -0.624936 
C  3.45827  -1.54167   0.560589   0.242686  -0.140997   -0.157292 
H  6.79761  -3.37594  -1.84275   -0.383885   0.446597    0.201174 
H  6.03963  -1.80807  -2.30221    0.526506   0.540747   -0.164    
H  5.25582  -3.26742  -2.6847    -0.109553  -0.543559    0.0741939
H  6.59619  -3.90581   0.226066   0.239362  -0.00958535 -0.0190191
H  5.62323  -2.99711   1.39883    0.0557974 -0.154828   -0.430868 
H  4.91444  -4.33882   0.48715   -0.306017  -0.595445    0.245655 
H  3.62886  -2.2238   -2.70839   -0.0710612  0.167709   -0.535935 
H  1.52395  -0.914842 -2.73683    0.332339  -0.0201587   0.259761 
H -0.461597 -0.259143 -0.643509  -0.827973   0.591916   -0.149884 
H  0.939532  1.6252    1.32274    0.929996   0.408868    0.157594 
H -0.511197  3.80992  -0.554159   0.786249  -0.00645161 -0.556636 
H -2.63979   4.92169  -0.307577   0.200707  -0.118206   -0.146757 
H -4.03021   1.70738   2.20767    0.0405311  0.37342    -0.300123 
H -1.9048    0.633406  1.98883    0.167045   0.107899   -0.0886991
H  1.9432   -0.385385  1.47764    0.074773  -0.241682    0.244113 
H  3.98044  -1.68469   1.46997    0.335946  -0.211472    0.671754 
36
Energy=-233.344607574 Properties=species:S:1:pos:R:3:forces:R:3
C  5.39925   3.82293    0.0780297   0.349687    0.437186    0.32645   
N  5.01151   2.95668   -0.993125    0.385124    0.335178    0.290635  
C  5.36782   3.34469   -2.34159     0.131421   -0.618254    0.165355  
C  3.9961    2.09929   -0.757497   -0.707178   -0.675976    0.287256  
C  3.19251   2.20087    0.390374   -0.383622   -0.316544   -0.164151  
C  2.20863   1.27359    0.687135   -0.0807566   0.0541291  -0.205991  
C  2.01208   0.159633  -0.145264   -0.773385    0.84378    -0.188982  
C  0.864707 -0.740946  -0.00335404  1.01532    -0.125655    0.482226  
C -0.290448 -0.554028   0.659495   -0.719224    0.577223    0.0540678 
C -1.43801  -1.43851    0.761976    0.696941   -0.839402   -0.131381  
C -2.71196  -1.22694    1.34313     1.08875    -0.233138    0.0440702 
C -3.58305  -2.26467    1.51262    -0.186842   -1.2203     -0.273826  
C -3.28053  -3.54832    1.0136      0.879367    0.42221    -0.00261353
N -4.19688  -4.61587    1.1907     -0.280984   -0.422738   -0.897471  
O -4.86177  -4.65814    2.1956     -0.268815    0.214946    0.682292  
O -4.30356  -5.42318    0.279359    0.32952     0.0987352   0.132344  
C -2.03595  -3.78296    0.409527    0.0488575   0.56768    -0.0240471 
C -1.13728  -2.71977    0.321495   -0.870175   -1.66413    -0.448908  
C  2.81179   0.0900637 -1.31032    -0.639014   -0.877258    0.981478  
C  3.76368   1.01329   -1.60362    -0.00536145  0.0830966   0.238669  
H  4.79107   4.73789    0.172596    0.189498   -0.0490045  -0.21006   
H  6.43865   4.0561    -0.0812987   0.438264    0.58274    -0.170014  
H  5.39859   3.34457    1.05991    -0.277536   -0.34761    -0.203305  
H  6.10761   4.1296    -2.31419     0.202949    0.141032    0.0456655 
H  5.77374   2.49616   -2.92097    -0.0887159   0.288055    0.301655  
H  4.48631   3.70855   -2.84146    -0.383555    0.23133    -0.46082   
H  3.28982   3.08328    0.97924    -0.056672    0.19585     0.492427  
H  1.55467   1.40889    1.55411     0.40846    -0.00824946 -0.31769   
H  1.13154  -1.70918   -0.399464   -0.332569   -0.0472701  -0.424897  
H -0.513777  0.360333   1.14652     0.254934    1.11162     0.190375  
H -2.98448  -0.31911    1.81078     0.0215284   0.982745    0.0584251 
H -4.52735  -2.16266    2.03132     0.0676971   0.192033   -0.0827294 
H -1.71796  -4.75574    0.0376317  -0.437249    0.193176    0.21042   
H -0.180881 -2.93251   -0.140933   -0.276646    0.00181035  0.220856  
H  2.70193  -0.788258  -1.92068    -0.08641    -0.0596016  -0.337202  
H  4.36876   0.875585  -2.46094     0.346389   -0.0494256  -0.660579  
36
Energy=-233.74413679 Properties=species:S:1:pos:R:3:forces:R:3
C  2.76783    5.2      -1.61736    0.275319    0.941947   -0.00512838
N  1.64567    4.45431  -2.09915    0.113422    0.894816   -0.261776  
C  0.572568   5.16568  -2.7612     0.382248    0.203662    0.120615  
C  1.4467     3.2287   -1.57002    0.159205   -0.807435    0.408642  
C  2.1204     2.80353  -0.412851  -0.293156   -0.586       0.154344  
C  1.993      1.51843   0.0853727 -0.10819     0.0881546  -0.0286932 
C  1.20505    0.572484 -0.59045   -0.442391    0.109677    0.33716   
C  0.940781  -0.766118 -0.0807003  0.578229    0.923305   -0.729314  
C  1.48021   -1.31822   1.02061   -0.612728   -0.522852   -0.610572  
C  1.18134   -2.66161   1.42946   -0.364418   -0.24675    -0.303168  
C  0.168691  -3.45057   0.831537   0.151172    0.00161903  0.913619  
C -0.122047  -4.69499   1.31246    0.320328   -0.776833    0.595656  
C  0.651355  -5.26822   2.34278    0.687593    0.657594    0.155822  
N  0.372275  -6.57667   2.81383   -1.08983     0.114387   -0.271443  
O  1.11538   -7.11746   3.59423    0.659958   -0.0555877   0.323887  
O -0.676015  -7.07332   2.42897    0.00322555 -0.177457   -0.11736   
C  1.67873   -4.52043   2.93795   -0.138825    0.539554   -0.407868  
C  1.89965   -3.22296   2.47588    0.423203   -0.89218     0.69315   
C  0.51291    1.02752  -1.73746    0.505224   -0.989402    0.554697  
C  0.629543   2.29522  -2.21051    0.121484    0.046184    0.110901  
H  3.74586    4.79313  -1.92377   -0.458805   -0.163696    0.15694   
H  2.68798    5.26711  -0.545342   0.441787    0.0831032   0.65596   
H  2.75098    6.24497  -1.93465   -0.169107   -0.136839   -0.432052  
H -0.379681   4.79475  -2.41516   -0.353427   -0.0755538   0.113809  
H  0.617375   6.25361  -2.57447    0.0989134  -0.519514    0.0374452 
H  0.651776   4.99797  -3.82183   -0.120257    0.0776188  -0.651612  
H  2.65566    3.5401    0.140176   0.450667   -0.0595451   0.342054  
H  2.47882    1.23042   1.02274   -0.118612    0.287084   -0.466682  
H  0.321835  -1.34442  -0.750069  -0.151186   -0.100535    0.184805  
H  2.17565   -0.794616  1.62503    0.375636    0.4015      0.387418  
H -0.504589  -3.06886   0.111741  -0.206743    0.47282    -0.665751  
H -0.945053  -5.29234   0.942325   0.0880865   0.111606   -0.135256  
H  2.28979   -4.88211   3.7635    -0.361865   -0.185104   -0.327407  
H  2.69275   -2.66602   2.96024   -0.123427    0.12127    -0.105971  
H -0.0473158  0.292889 -2.28748   -0.303038   -0.0236463  -0.112713  
H  0.131048   2.55935  -3.10595   -0.419695    0.243028   -0.614156  
36
Energy=-232.69201142 Properties=species:S:1:pos:R:3:forces:R:3
C  5.46511   2.32841    -2.94768   0.842226   0.360987  -0.463725 
N  4.29565   1.64735    -3.41335   0.632671  -0.332535  -0.117793 
C  3.97822   1.68713    -4.82528   0.733813  -0.319793   0.293155 
C  3.34864   1.37449    -2.49118  -0.724823  -0.293144   0.902927 
C  3.37345   1.95253    -1.21097  -0.794067  -0.174753  -0.13104  
C  2.46042   1.61014    -0.228582 -0.870132  -0.551046   0.458567 
C  1.49169   0.623799   -0.475823  0.223611  -0.863021  -1.46439  
C  0.411064 -0.00658639  0.312867  0.497823   0.734843   1.55015  
C  0.538242 -1.01447     1.19416   0.50253   -0.205636   0.288921 
C -0.350428 -1.43863     2.26206  -1.26139    0.135068  -0.739072 
C -0.388654 -2.6688      2.96253  -0.214611   0.714098  -0.854673 
C -1.44339  -2.97852     3.77247  -0.996229   0.597357   0.880502 
C -2.46436  -2.03737     4.0177    0.490898   0.716464  -0.925831 
N -3.55033  -2.34532     4.87649   0.0958707 -0.933685   0.933054 
O -4.68244  -2.204       4.48655  -0.330148   0.46739   -0.385018 
O -3.26928  -2.81117     5.97088   0.121716   0.120833  -0.229548 
C -2.44056  -0.799248    3.35784   0.385601  -0.328256  -0.263189 
C -1.38959  -0.544151    2.47686  -1.18159    0.406005   1.07202  
C  1.4653    0.0739867  -1.77918   0.0326571  0.064207   0.917656 
C  2.354     0.427671   -2.74333   0.2285     0.221885   0.11264  
H  5.58036   2.35854    -1.85142  -0.108199  -0.145731  -0.820224 
H  5.44715   3.31958    -3.36882   0.0742985  0.981934   0.190307 
H  6.38886   1.90428    -3.34732  -0.0238403 -0.509658  -0.123769 
H  3.73932   2.69723    -5.1198   -0.0855241  0.537146  -0.257983 
H  4.81589   1.3258     -5.44834  -0.194868   0.11433    0.378678 
H  3.12375   1.05666    -5.00342  -0.161878  -0.0754654 -0.19021  
H  4.05773   2.75271    -1.0486    0.02172    0.301776   0.490809 
H  2.46213   2.11987     0.73981   0.137775  -0.227652  -0.364619 
H -0.517439  0.535249    0.213483 -0.245914  -0.0293524  0.0721866
H  1.40478  -1.62379     1.22523   1.20701   -0.0850073 -0.341565 
H  0.291886 -3.45562     2.77568   0.858141  -0.342392  -0.270474 
H -1.5537   -3.94137     4.25406   0.236554   0.0499493 -0.0366724
H -3.21408  -0.0406711   3.46715   0.108659  -0.449468   0.205397 
H -1.40231   0.415703    1.97455   0.0644683 -0.219428   0.104334 
H  0.761128 -0.719201   -1.95539  -0.198074  -0.0561555 -0.228401 
H  2.31872  -0.060987   -3.68144  -0.105255  -0.382094  -0.643108 
36
Energy=-232.613693263 Properties=species:S:1:pos:R:3:forces:R:3
C  6.84876  -0.0304146  0.95903    0.778576   0.0971995  0.289305 
N  6.08158  -0.0699931 -0.248599   0.830571  -0.103152   0.197987 
C  6.68883   0.421982  -1.46725    0.330209  -0.426154   0.364824 
C  4.74032  -0.138478  -0.114417  -1.21638   -0.159423   0.22521  
C  4.10869   0.0655808  1.12376   -0.316158  -0.164805  -0.357507 
C  2.74374  -0.0921198  1.29104   -0.574764   0.0621187 -0.353994 
C  1.94295  -0.511222   0.216094   0.395321   2.40434   -0.698272 
C  0.457723 -0.36166    0.119387   0.0819625 -0.897231   1.12688  
C -0.432548  0.645209   0.0711968  0.963307   0.229129  -0.698555 
C -1.87381   0.553948  -0.0754252 -0.404053  -0.943781   0.450147 
C -2.81466   1.48165   -0.584943   0.80236   -0.429111   0.918723 
C -4.15549   1.25047   -0.470316  -0.967174  -0.944212   0.381475 
C -4.63447   0.0337744  0.0574349  1.20709   -0.281153  -0.0741019
N -6.02958  -0.210514   0.131795  -0.809704   0.616008   0.73849  
O -6.49205  -1.25189   -0.262348   0.258809  -0.476733  -0.22936  
O -6.69933   0.666887   0.656468   0.158925   0.0570759 -0.271972 
C -3.72546  -0.916462   0.54702    0.196498   0.348483  -0.318212 
C -2.36457  -0.616421   0.486234  -1.40053   -0.900499   0.0706756
C  2.59289  -0.684348  -1.02863   -1.04343   -0.4683     0.799845 
C  3.93032  -0.510977  -1.18889    0.111366  -0.156253   0.408752 
H  6.49198   0.688682   1.71506    0.436171   0.0394446 -0.440047 
H  7.86529   0.17578    0.66874    0.463339   0.488248   0.112491 
H  6.92371  -0.998335   1.45946   -0.497889  -0.262059  -0.0596601
H  6.65102   1.50008   -1.48695    0.0779428  0.593794  -0.131294 
H  7.74219   0.10321   -1.56354   -0.488054   0.0155807  0.188456 
H  6.13699   0.0346022 -2.30675   -0.0012899 -0.048449  -0.332978 
H  4.70245   0.455849   1.91749   -0.129209  -0.0901713  0.558242 
H  2.26728   0.133219   2.25012    0.274595  -0.0836484 -0.355433 
H  0.138533 -1.38404    0.255165  -0.878902  -0.262638  -0.5523   
H -0.127966  1.66002    0.0485096  0.819524   0.802989  -0.158485 
H -2.54328   2.44587   -0.92221    0.620608   0.604029  -0.459223 
H -4.90535   1.97274   -0.765618   0.203155   0.0335554 -0.122006 
H -4.02319  -1.85902    1.00384   -0.231296   0.382389  -0.236951 
H -1.68682  -1.36429    0.880124  -0.142599   0.267277   0.0354442
H  1.9934   -1.05713   -1.83962   -0.106385   0.166597  -0.319695 
H  4.36685  -0.711027  -2.13203    0.197487  -0.110483  -0.696897 
36
Energy=-232.705297513 Properties=species:S:1:pos:R:3:forces:R:3
C  0.709815  -3.0171      4.85863   -0.341617   -0.198448    0.666492 
N  1.72698   -2.83422     3.86888    0.0523069  -0.0159251   0.519156 
C  3.05771   -3.31543     4.17462   -0.287804    0.385815    0.144638 
C  1.53087   -1.87579     2.93902   -0.291523    0.802551   -0.729119 
C  0.498337  -0.930402    3.05649    0.462432    0.414008   -0.597605 
C  0.231563  -0.00162926  2.06545    0.189169    0.816937   -0.91233  
C  0.972704  -0.00724882  0.872518   2.16162    -1.11262    -1.51745  
C  1.14535    0.804393   -0.387593  -2.27039     0.67241     2.04168  
C  1.21325    0.488489   -1.69307   -0.0930861   0.565586    1.17142  
C  0.998281   1.46178    -2.7264     0.266857    0.795908    0.0361963
C  0.455731   2.74823    -2.48944   -0.16431    -0.68769    -0.658056 
C  0.209343   3.60356    -3.52486    0.337084    0.362729   -1.2679   
C  0.590957   3.27079    -4.84089    0.245438   -1.2031      0.377184 
N  0.357238   4.1648     -5.91689   -0.0355596   1.30489     0.18887  
O -0.298095   3.80523    -6.8629    -0.0635165  -0.584704   -0.384514 
O  0.790111   5.30084    -5.79152    0.00467256 -0.243408    0.12987  
C  1.15475    2.01295    -5.10336   -0.377448   -0.0676541   0.58626  
C  1.32182    1.13176    -4.03502    0.253544    0.185142   -0.986928 
C  2.02569   -0.948148    0.784994  -0.744545   -0.241644    0.0503217
C  2.29237   -1.84521     1.76917   -0.110909   -0.0659506   0.226554 
H  0.998889  -2.68947     5.87109    0.0934159  -0.189631   -0.214634 
H  0.451536  -4.06262     4.84216    0.0578597  -0.724796    0.494021 
H -0.236561  -2.52272     4.62867    0.344616   -0.0354324  -0.147816 
H  3.57723   -3.55428     3.25966    0.179049   -0.112154   -0.130701 
H  3.6508    -2.56974     4.73378   -0.164406   -0.108702   -0.109666 
H  2.97455   -4.20519     4.77525   -0.0256056  -0.346555    0.203963 
H -0.012273  -0.876977    3.98993   -0.439403    0.358815    0.106022 
H -0.537354   0.763976    2.20769    0.184066   -0.386529    0.0083587
H  1.01226    1.82636    -0.0659493 -0.148016    0.572423   -0.59942  
H  1.45234   -0.491027   -2.01943   -0.107855   -0.779371   -0.164513 
H  0.0723825  3.04393    -1.54991   -0.0128257   0.00307524  0.846805 
H -0.285155   4.55755    -3.39622    0.113283   -0.0501488   0.192312 
H  1.43645    1.67215    -6.09846   -0.154547    0.413639    0.235614 
H  1.75049    0.164628   -4.26887   -0.0573295   0.0184818   0.181836 
H  2.55939   -0.991476   -0.147392   0.326753   -0.0825077   0.10715  
H  3.05717   -2.56152     1.62059    0.61853    -0.435438   -0.0940761
36
Energy=-232.822084301 Properties=species:S:1:pos:R:3:forces:R:3
C  4.69     -4.09367  -1.96605     0.226345   -0.439697  -0.48719   
N  4.66309  -3.2767   -0.791441   -0.0969028  -0.552028  -0.121234  
C  5.54518  -3.63252   0.299973   -0.494819    0.142245   0.0498784 
C  3.56097  -2.52704  -0.579297   -1.01152     0.65374   -0.00446078
C  2.38904  -2.7034   -1.33372    -0.251108    0.371868   0.621563  
C  1.28572  -1.88056  -1.18685    -0.848917    0.768744   0.562298  
C  1.32431  -0.798265 -0.292671    1.61586     1.1852     1.75      
C  0.419548  0.273317  0.249348   -1.09758    -1.45879   -2.21299   
C  0.513771  1.61484   0.261117   -0.329575   -1.75146   -0.425566  
C -0.643748  2.45103   0.426982   -0.808949    0.297222   0.615772  
C -1.89805   2.2619   -0.202616    0.782366    0.520131   0.2001    
C -2.91971   3.1455   -0.00297569 -0.446988    0.926351   0.715216  
C -2.78722   4.20394   0.919223    1.03968    -0.184736   0.263701  
N -3.85926   5.10255   1.15395    -0.757601   -0.309014  -0.855915  
O -3.66654   6.14091   1.73563     0.384635    0.321483   0.469844  
O -4.94133   4.78741   0.681198   -0.0363194  -0.0272404  0.126884  
C -1.56428   4.40184   1.57814     0.250717   -0.388751  -0.433169  
C -0.515381  3.52745   1.29355    -0.44483     0.982038   0.56905   
C  2.5023   -0.654246  0.477623   -0.150414    0.101463  -0.771032  
C  3.57454  -1.47633   0.340043    0.182898   -0.290067  -0.154994  
H  4.43161  -5.15139  -1.79161     0.198735    0.150605   0.0831492 
H  5.67765  -3.99366  -2.38396     0.701133   -0.444517  -0.130077  
H  4.04152  -3.74249  -2.7717     -0.0182745   0.21271    0.34961   
H  6.32759  -2.89518   0.390855    0.412698    0.269241   0.128721  
H  5.00718  -3.69782   1.26265     0.0857066   0.0601089 -0.396091  
H  5.98739  -4.59164   0.0904807   0.191684   -0.351541  -0.0403974 
H  2.33218  -3.56721  -1.95459    -0.365572   -0.151581  -0.374335  
H  0.362858 -2.07689  -1.74128     0.422167    0.0517496  0.0769159 
H -0.505904 -0.224254  0.497422   -0.718481    0.488987   0.0299362 
H  1.44047   2.11127   0.127313    0.674071    0.287403  -0.248826  
H -2.05494   1.54441  -0.962694    0.206104   -0.858223  -0.368178  
H -3.86162   3.0867   -0.532613    0.090786   -0.173802   0.0287082 
H -1.3765    5.21985   2.27192    -0.417411   -0.214873  -0.235319  
H  0.419522  3.71011   1.80967     0.00849844 -0.145418  -0.146749  
H  2.55633   0.204064  1.12294     0.162752   -0.0744032  0.286251  
H  4.4486   -1.28259   0.904457    0.658424    0.0248449  0.478921  
36
Energy=-232.994748975 Properties=species:S:1:pos:R:3:forces:R:3
C -3.87806  -1.93691   -1.64607   -0.115392    0.247403  -1.00116   
N -3.09996  -2.3266    -0.535532  -1.48013    -0.659467   1.18455   
C -3.29441  -3.67626   -0.110637   1.44147    -0.389161   0.8249    
C -1.90675  -1.68179   -0.278677   0.62555     1.5703     1.10221   
C -0.716595 -1.88405   -0.947469   0.359585   -1.50103   -0.0897218 
C  0.422187 -1.16266   -0.640284   0.0609072  -0.0948033 -0.142424  
C  0.427538 -0.157825   0.324791   0.271587   -0.347009  -0.502305  
C  1.61455   0.611994   0.647859  -1.21812     0.117417   0.772048  
C  2.80919   0.508404   0.0824331 -0.136404    0.360108   0.282154  
C  3.93041   1.36245    0.30774    0.227991    0.317962  -0.147481  
C  3.85689   2.66164    0.851492   0.0396751  -0.853149  -0.459884  
C  4.97062   3.44633    0.921842   0.428593    0.115388   0.340848  
C  6.20588   2.98732    0.480859  -0.124808   -0.188752   0.206052  
N  7.39797   3.79014    0.621047   0.200861    0.205143   0.261025  
O  7.36284   4.78351    1.33615   -0.381363   -0.545553  -0.394786  
O  8.40762   3.42211    0.045048  -0.335035   -0.0926099 -0.00705644
C  6.27181   1.70093   -0.0621364  1.27372     0.892971  -0.285847  
C  5.15859   0.913644  -0.178774   0.621744    0.357925   0.02433   
C -0.800945  0.121954   0.915958   0.400407    0.5735     0.614551  
C -1.9081   -0.636944   0.696813  -0.70147    -0.256722  -1.70891   
H -3.99565  -0.860282  -1.61619   -0.392324    0.268627  -0.12878   
H -4.85544  -2.46322   -1.74664    0.748951    0.517908   0.431827  
H -3.26604  -2.18378   -2.49851   -0.129912    0.0312683 -1.37736   
H -3.46154  -3.64301    0.957465  -0.117036   -0.230551   0.685267  
H -4.16404  -4.13775   -0.542771   0.0489944  -0.137534  -0.448165  
H -2.35403  -4.26284   -0.241616  -0.648499   -0.142236  -0.252006  
H -0.64804  -2.77085   -1.60861    0.00733411  0.86085    0.084716  
H  1.31845  -1.35033   -1.20037    0.174653   -0.201943  -0.100828  
H  1.47789   1.28449    1.4831    -0.0702977   0.300459  -0.0668681 
H  2.93952  -0.266622  -0.611799   0.396358   -0.76284   -0.927868  
H  2.92207   3.08017    1.13945   -0.487919    0.0180012  0.235333  
H  4.8968    4.39942    1.38423    0.0502173   0.723768   0.120567  
H  7.26856   1.45623   -0.436068  -0.410774   -0.428736   0.0426314 
H  5.29108  -0.0256743 -0.676122  -0.28328    -0.36816    0.0315584 
H -0.846934  0.993698   1.5539    -0.128998   -0.0620668  0.240161  
H -2.8688   -0.27445    1.00612   -0.216838   -0.216675   0.556717  
36
Energy=-231.873729756 Properties=species:S:1:pos:R:3:forces:R:3
C -0.219165  5.38747  -1.48664   -0.812266    0.184548  -0.409449 
N  1.05669   4.79556  -1.35674    1.23301    -0.379496   0.414671 
C  2.1539    5.61183  -0.93647   -0.238331    0.905723  -0.804724 
C  1.11697   3.45096  -1.05027    0.261517   -2.19114   -0.987013 
C  0.865035  2.88985   0.185185   0.730425    0.724962   1.00106  
C  0.917043  1.52315   0.387714   0.091738   -0.213565   0.189665 
C  1.17758   0.627894 -0.64753    0.197292    0.342426   0.306298 
C  1.19325  -0.81267  -0.468767  -0.129595   -0.248869  -0.796236 
C  1.59987  -1.45262   0.618766  -1.30467     0.398778   2.76367  
C  1.30156  -2.78849   1.18169    1.20113    -0.33346   -2.17716  
C  1.06149  -3.37703   2.44063    0.5331      1.46225   -1.16141  
C  1.10921  -4.73205   2.5914    -0.409157   -0.750304  -0.346262 
C  1.3752   -5.56909   1.51453   -0.282526    0.583938  -0.293644 
N  1.34302  -7.00749   1.63988    0.389518   -0.919835   0.52142  
O  2.37439  -7.63749   1.44303   -0.540406    0.749993  -0.20271  
O  0.300009 -7.53366   1.989      0.263743    0.600173  -0.156204 
C  1.61773  -4.98004   0.270265   0.410438   -1.89014    0.122998 
C  1.61451  -3.62136   0.107001  -0.281624   -1.78195    0.104553 
C  1.31741   1.18867  -1.91359    0.12527    -0.776628  -0.370326 
C  1.36356   2.53255  -2.11752   -1.31147     1.12357    0.565367 
H -0.15563   6.4042   -1.11777   -0.53068     0.185156   0.226533 
H -1.08609   4.83713  -1.05311    0.757098    0.271636   0.0178028
H -0.337938  5.42613  -2.55742   -0.967724    0.338009  -0.715257 
H  1.73309   6.60818  -0.927094   0.293833    0.63178    0.122105 
H  2.50251   5.4169    0.0617521  0.523441   -0.399899   0.376486 
H  2.96318   5.64313  -1.70434   -0.247135   -0.402388   0.660086 
H  0.804781  3.5758    1.05356   -0.416431   -0.57338   -0.526169 
H  0.699571  1.13796   1.36574    0.0353859  -0.102567   0.293322 
H  0.915515 -1.37904  -1.34664   -0.486406   -0.0310357 -0.0492557
H  2.01163  -0.868736  1.38633    0.488062    1.32797    1.07599  
H  0.920441 -2.77465   3.30621   -0.218024    0.452066   0.352197 
H  0.872255 -5.15031   3.53826    0.00197687 -0.312381   0.622138 
H  1.87765  -5.71424  -0.495636  -0.0650852   0.563671  -0.191557 
H  1.88558  -3.25894  -0.863776  -0.06163     0.245683  -0.0866299
H  1.3702    0.501961 -2.74706    0.208843    0.0707167 -0.174973 
H  1.26909   2.92113  -3.11255    0.557337    0.143985  -0.287374 
36
Energy=-232.716549851 Properties=species:S:1:pos:R:3:forces:R:3
C  4.31836   -3.69171   3.10841   0.811517   0.156392    0.208192  
N  2.96313   -3.30009   3.08297  -1.8712    -0.91423     0.251597  
C  2.15575   -3.59143   4.22812   0.834345  -1.02787     0.601829  
C  2.567     -2.25076   2.27831  -0.633535   0.294532   -2.19428   
C  2.75836   -0.909931  2.54333  -0.494332   0.287207    1.45913   
C  2.35566    0.071566  1.65671   0.107485   0.112421   -0.0358447 
C  1.7788    -0.230865  0.425102  0.915192   0.164527    0.324607  
C  1.47534    0.837664 -0.516809  0.641978  -0.0715649   0.361865  
C  0.428343   0.792712 -1.32883   0.392291   0.3004     -0.135124  
C -0.0523808  1.83834  -2.17371  -0.260096   0.537506   -0.0124662 
C  0.369387   3.18098  -2.08219  -0.432341  -0.994881    0.0170351 
C -0.234085   4.14841  -2.83117  -0.20438    0.326808   -0.515407  
C -1.26214    3.84117  -3.7142    0.498171  -0.509764   -0.126901  
N -1.83599    4.85256  -4.5706   -0.652039   0.394552   -0.515504  
O -1.80145    4.70374  -5.78553   0.210981  -0.349376    0.932466  
O -2.37978    5.80239  -4.03326   0.447087  -0.291552    0.108066  
C -1.67975    2.50972  -3.79681  -0.866264   1.2138     -0.869836  
C -1.11481    1.53151  -3.02439  -0.212324   0.387139   -0.303896  
C  1.69238   -1.5841    0.111722 -0.679508   0.313236   -0.779246  
C  1.99463   -2.56301   1.00623   1.58276   -0.0724362   0.877195  
H  4.57818   -4.05574   2.12158   0.348293  -0.413931   -0.132237  
H  4.59005   -4.41834   3.90877  -0.505296   0.424494   -0.755753  
H  4.85793   -2.77436   3.28014   1.18999    0.368848    0.186838  
H  2.88376   -3.68744   5.02226  -0.0304136 -0.114187    0.928743  
H  1.47677   -2.81325   4.52713  -0.487127   0.154646   -0.307416  
H  1.68431   -4.59915   4.13984  -0.229785   0.700342   -0.0649835 
H  3.07282   -0.633222  3.56937   0.176709  -0.029199   -0.83908   
H  2.5404     1.09916   1.90595  -0.0513692  0.294842    0.122135  
H  2.15368    1.67769  -0.569493 -0.050816   0.108894    0.423173  
H -0.109176  -0.107129 -1.35998  -0.90137   -0.969287    0.0295573 
H  1.10561    3.4741   -1.37223   0.464663  -0.00458028  0.24061   
H  0.139035   5.14136  -2.78145   0.0671274  0.722589    0.0948812 
H -2.53109    2.38017  -4.46887   0.305319  -0.549605    0.216599  
H -1.5503     0.555869 -3.0999    0.183364  -0.390197    0.143756  
H  1.38773   -1.83204  -0.895626 -0.119369  -0.194866   -0.00580643
H  2.10865   -3.57396   0.667127 -0.495706  -0.365653    0.065507  
36
Energy=-231.841555594 Properties=species:S:1:pos:R:3:forces:R:3
C -1.6827   -4.9847    0.135691  -0.719432   -0.14568    0.283783  
N -1.01635  -4.24526  -0.864219   2.12304    -1.23084   -1.1054    
C -1.29629  -4.56549  -2.23069   -1.56922    -0.563904   0.288736  
C -0.525354 -2.98969  -0.567632   1.84789     0.906174   0.744148  
C -1.26943  -1.83148  -0.469724  -0.872457    0.0621197 -1.30133   
C -0.691276 -0.621731 -0.132345   0.0147209   0.222584   0.187842  
C  0.662422 -0.505372  0.175966  -0.56163    -0.554664   0.66746   
C  1.20565   0.76493   0.635731  -0.191603    0.410231   0.504551  
C  2.35648   1.24875   0.18953    1.53975     0.508649  -2.81345   
C  2.96676   2.59688   0.0357494 -0.922242   -0.603416   2.82666   
C  4.02544   3.19138  -0.681708  -1.02234    -1.43915    0.502342  
C  4.53816   4.39318  -0.289448  -0.14291     0.661574   0.142985  
C  4.02546   5.07261   0.808975  -0.337826   -0.151382  -0.121725  
N  4.51305   6.37789   1.18825    0.471238    0.435143  -0.151147  
O  5.69386   6.64079   0.99863   -0.576059   -0.490921  -0.0697561 
O  3.71919   7.1818    1.64662   -0.00620939 -0.569341  -0.0068871 
C  2.97986   4.47615   1.51957    0.502244    1.4959     0.740596  
C  2.47893   3.25259   1.16651    0.437188    1.99641    0.400207  
C  1.38607  -1.69412   0.188307   0.841171    0.609375  -0.00580387
C  0.859233 -2.87576  -0.231134  -1.54203    -0.687038   0.626354  
H -1.12343  -4.89181   1.05897    0.0985743  -0.308194   0.258507  
H -1.88985  -6.0486   -0.124288   0.484899    0.800892   0.0655707 
H -2.62307  -4.47252   0.260382  -1.17494    -0.177426   0.690114  
H -2.26948  -4.12605  -2.40295   -0.900965    0.169528  -0.897695  
H -0.635846 -4.14661  -2.96847    0.624112   -0.101727   0.103652  
H -1.45068  -5.66641  -2.32914    0.573521    0.726365  -0.0908009 
H -2.30919  -1.86006  -0.852232   0.555946    0.110221   0.669873  
H -1.31808   0.246413 -0.0571813 -0.158654    0.27409   -0.0810409 
H  0.661941  1.30427   1.39866   -0.629004    0.0771795 -0.383194  
H  2.92808   0.620787 -0.42574    0.470124   -1.49832   -1.12375   
H  4.49406   2.67821  -1.48734    0.0492262  -0.328558  -0.530329  
H  5.29873   4.84209  -0.879052   0.607829    0.282225  -0.229066  
H  2.68915   5.05517   2.39903   -0.323184   -0.433615  -0.139882  
H  1.73157   2.84055   1.81374   -0.0912923  -0.110405  -0.0746007 
H  2.39681  -1.64483   0.569078   0.143208   -0.123075  -0.120514  
H  1.3752   -3.79139  -0.0180855  0.357325   -0.230995  -0.457003  
36
Energy=-231.882868915 Properties=species:S:1:pos:R:3:forces:R:3
C  4.65843   -4.411     0.410167   0.99442    0.330105   0.235262 
N  3.55506   -4.25675  -0.457982  -0.367233  -0.637002  -0.479689 
C  2.89161   -5.45932  -0.855372  -1.09427   -0.0484121  1.46815  
C  2.87482   -3.05576  -0.438188  -0.180596   1.86401   -1.17623  
C  2.00316   -2.63486   0.545537  -0.969145  -1.01893    0.354888 
C  1.3932    -1.3951    0.495211  -0.0742878 -0.0188928  0.162049 
C  1.65598   -0.478312 -0.520439  -0.558646  -0.326325   0.386933 
C  1.03752    0.83329  -0.577762   0.53381    0.170338  -0.918473 
C  0.0715144  1.28804   0.208136  -0.350515   0.267713   3.23704  
C -0.380473   2.63446   0.640348  -0.0492765 -0.358117  -2.79843  
C -1.02481    3.22572   1.74679    0.618101  -1.47901   -0.939836 
C -1.58418    4.46543   1.64052    0.336901   0.740613  -0.152391 
C -1.521      5.18643   0.454267   0.435431  -0.283959   0.276426 
N -2.04722    6.52852   0.369418  -0.117289   0.743032  -0.0779985
O -1.74587    7.34476   1.231     -0.0849959 -0.951635  -0.238899 
O -2.74835    6.80349  -0.589441   0.2906    -0.363283   0.138295 
C -0.885948   4.5933   -0.640673  -0.967615   1.5948    -0.455569 
C -0.354375   3.3345   -0.566226  -0.444805   1.9236    -0.075386 
C  2.62126   -0.860181 -1.44745   -0.168998   0.767005  -0.522301 
C  3.16139   -2.10819  -1.46934    0.826902  -0.726807   1.45124  
H  4.7816    -5.46986   0.603815   0.202641  -0.0425375  0.444612 
H  4.66203   -3.80952   1.34856   -0.337206  -0.408028  -0.490567 
H  5.47877   -4.08579  -0.209062   1.24127    0.16542    0.283096 
H  1.83358   -5.24206  -0.798417  -0.715454  -0.192554  -0.174882 
H  3.08257   -5.79217  -1.85972    0.577269  -0.209932  -0.348288 
H  3.07329   -6.2362   -0.0749994 -0.0166119  0.0862018 -0.854165 
H  1.65959   -3.39096   1.27937    0.445684   0.728858  -0.157865 
H  0.733656  -1.11191   1.29334   -0.226803  -0.051611   0.157099 
H  1.3849     1.44236  -1.40051    0.509217   0.221258   0.143412 
H -0.346257   0.607732  0.88803   -0.341936  -1.42558    1.02362  
H -1.15654    2.68546   2.65384    0.134116  -0.36719    0.483334 
H -2.01595    4.90781   2.50395   -0.426929   0.279001   0.475046 
H -0.942817   5.20985  -1.54058    0.312663  -0.468894  -0.0355882
H  0.0441429  2.93262  -1.47557    0.136916  -0.146224   0.0133201
H  2.94524   -0.106292 -2.15152    0.0123582 -0.100159  -0.262496 
H  4.03561   -2.29698  -2.06104   -0.115693  -0.256871  -0.57477  
36
Energy=-232.849990899 Properties=species:S:1:pos:R:3:forces:R:3
C  6.1141    1.33807    2.54121   0.55368    0.614682    0.131152 
N  4.91589   0.85471    3.10878  -0.615738  -1.33382     0.700554 
C  4.59825   1.21371    4.45609   0.857135  -0.774855    0.473924 
C  3.86513   0.548887   2.26743  -0.907188  -1.83267    -1.14856  
C  3.00992   1.45684    1.67676  -0.546002   0.960416    1.03406  
C  2.00368   1.05585    0.817525 -0.16471    0.10548    -0.0255817
C  1.82139  -0.277682   0.457598 -0.0259769  0.493039    0.113693 
C  0.790411 -0.716101  -0.465096  0.944862  -0.653916    0.30543  
C -0.301169 -0.0419048 -0.799024  0.941735  -0.353512   -0.523888 
C -1.19621  -0.393289  -1.8572   -0.781008   0.096567   -0.31155  
C -0.871171 -0.925168  -3.12228  -0.0493251  0.513224    1.19755  
C -1.84453  -1.13859   -4.054    -0.587229  -0.187483   -0.303031 
C -3.1781   -0.858513  -3.78168   0.127138  -0.0918192   0.428872 
N -4.22508  -1.14889   -4.73294  -0.144427  -0.230315   -0.737351 
O -4.04524  -0.857898  -5.90868   0.274003  -0.0522052   0.764936 
O -5.23123  -1.71053   -4.3344    0.40968    0.38731     0.280456 
C -3.49378  -0.326434  -2.52819  -1.23267   -0.0668738  -1.12797  
C -2.52714  -0.0671648 -1.59488  -0.605926  -0.0522441  -0.594616 
C  2.7561   -1.17587    0.964068 -0.417905  -0.693748   -0.378208 
C  3.69261  -0.816949   1.88269   1.16397    1.33478    -0.326058 
H  5.99078   1.43113    1.46884   0.26822   -0.181078   -0.188471 
H  7.02654   0.757004   2.80988  -0.569635   0.0769871  -0.227873 
H  6.20405   2.32922    2.95558   0.825501   0.862948   -0.111312 
H  5.56465   1.32586    4.92871   0.299732   0.0839857   0.493314 
H  4.10005   2.16201    4.54822  -0.73128    0.419952    0.132421 
H  4.09864   0.380623   5.00555  -0.0701429  0.698741   -0.57001  
H  3.03124   2.498      2.05594   0.137293  -0.558327   -0.668281 
H  1.37456   1.80449    0.374844 -0.183387   0.226429   -0.0240415
H  0.928846 -1.72185   -0.836401  0.11108   -0.0348716  -0.271028 
H -0.47514   0.859594  -0.292424 -0.46924    1.08339     0.451888 
H  0.142355 -1.09185   -3.39971   0.54858   -0.209358    0.100509 
H -1.57853  -1.5892    -4.97803   0.0997794 -0.124492   -0.711646 
H -4.55434  -0.0826812 -2.43322   0.352339   0.00433129  0.52934  
H -2.85322   0.410595  -0.693413  0.239066   0.0152453   0.388303 
H  2.72044  -2.1851     0.577812  0.0106939 -0.185452    0.205751 
H  4.51034  -1.47837    2.09207  -0.0626977 -0.360471    0.517331 
36
Energy=-231.670777323 Properties=species:S:1:pos:R:3:forces:R:3
C -1.29272    -4.39427   2.78685   -0.704877  -0.0514719 -0.62382 
N -0.12164    -3.62749   2.96625    0.458233  -0.538397   1.43787 
C  0.925515   -4.26833   3.69991    0.47709   -1.01446   -1.11953 
C  0.175066   -2.60619   2.08626   -0.150271   2.15653   -0.233003
C  0.672242   -2.75763   0.807762   1.12075   -0.977843   0.164359
C  0.906567   -1.67152  -0.0150596  0.102753   0.367097  -0.212798
C  0.611448   -0.3668    0.374443  -0.331999  -1.01575    0.387276
C  0.765537    0.767695 -0.521553  -0.0322198  1.10708   -0.929537
C  1.90162     1.4349   -0.668982   2.37061    0.338432   0.582786
C  2.584       2.40863  -1.56872   -3.39168    0.398333  -0.304818
C  3.28508     3.6002   -1.29012   -0.78842   -1.46784    0.304574
C  3.38181     4.58243  -2.2319     0.331159   0.122618  -0.812653
C  2.81338     4.43339  -3.49114    0.365527  -0.738707   0.317873
N  2.99401     5.43844  -4.51232   -0.132937   0.647452  -0.954302
O  3.76802     5.22579  -5.43703   -0.482734  -0.293935   0.970193
O  2.32209     6.45241  -4.42875    0.253819  -0.404732   0.318159
C  2.11507     3.25266  -3.7599     0.16603    1.26971   -1.42351 
C  1.97214     2.27295  -2.81522    0.325379   0.783308  -1.05155 
C  0.00389629 -0.228013  1.61885    0.0827273  0.9413    -0.244458
C -0.147824   -1.27031   2.47928   -0.798769  -1.68237   -0.395954
H -2.00063    -4.0777    3.5435    -0.591927  -0.455577   0.327119
H -1.16031    -5.50091   2.77277    0.0557452  0.690382   0.14048 
H -1.66705    -4.08116   1.8256    -0.683498  -0.207842  -0.503859
H  1.7829     -4.25419   3.04069    0.899587  -0.140236  -0.090175
H  1.23183    -3.78769   4.61157   -0.29797    0.131371   0.621109
H  0.664984   -5.34707   3.81815    0.211215   0.82393    0.424858
H  1.05588    -3.75833   0.52553   -0.591795   0.636402  -0.132057
H  1.28162    -1.84614  -1.00554    0.223397  -0.0275711 -0.249695
H -0.124303    1.11394  -1.02837   -0.180538  -0.16315   -0.261462
H  2.69503     1.16525  -0.0385839  0.935329  -1.14227    1.52936 
H  3.67857     3.78715  -0.319451   0.232848  -0.0846683  0.538949
H  3.96024     5.44576  -2.01343    0.226039   0.654223   0.155134
H  1.65374     3.25665  -4.75004   -0.0247929 -0.555075   0.314584
H  1.35715     1.43867  -3.08539   -0.026566  -0.325598   0.225386
H -0.366868    0.755435  1.87261    0.0787868  0.0703245  0.233761
H -0.793019   -1.16604   3.32949    0.293973   0.148994   0.549349
36
Energy=-231.654252838 Properties=species:S:1:pos:R:3:forces:R:3
C  6.36174   1.57103   -1.46794     0.414415    0.45936    -0.171818 
N  5.99376   0.274522  -1.04921     0.329464   -0.808834   -0.90284  
C  7.04382  -0.59122   -0.610747   -0.108943    0.684338    1.45452  
C  4.69474   0.0647584 -0.632008   -1.99337    -0.856523   -0.840908 
C  4.17084   0.419299   0.594572    1.07603    -0.48077     1.00824  
C  2.84292   0.198272   0.909803   -0.13148     0.0082295  -0.0172021
C  1.94353  -0.348482  -0.00301322  1.1418      0.988487    0.645742 
C  0.560936 -0.562621   0.390411   -1.32173    -0.903395    0.0666628
C -0.403715  0.345826   0.432462   -0.663208    2.4886     -0.329411 
C -1.88999   0.477791   0.423741    0.945405   -3.05521     1.47756  
C -2.77094   1.29887    1.15771     1.48776    -0.573928   -0.586253 
C -4.06349   0.915051   1.36522    -0.801911   -0.11998    -0.595881 
C -4.55385  -0.278091   0.848511    0.641308    0.202195   -0.461878 
N -5.94037  -0.657669   0.987018   -1.04555    -0.198013    0.729182 
O -6.23019  -1.53705    1.78831     0.614412    0.425392   -0.615032 
O -6.77435  -0.0509567  0.336646    0.740389   -0.0972099   0.103277 
C -3.67483  -1.0905     0.126502   -1.74897    -0.651223    0.283561 
C -2.36424  -0.742676  -0.0580278  -1.39677    -0.272      -0.142754 
C  2.4477   -0.598294  -1.27594    -1.19728    -0.441579   -0.0251022
C  3.76853  -0.476741  -1.57657     1.00054     1.57666     0.377847 
H  5.56076   2.26409   -1.24003    -0.137069    0.23823    -0.3183   
H  6.69057   1.64436   -2.53043    -0.355219   -0.0626775   0.440034 
H  7.19993   1.80661   -0.832247    0.714969    0.915066    0.0471172
H  6.66036  -1.09248    0.267643    0.00202683 -0.50668     0.46622  
H  7.33772  -1.36232   -1.29995     0.328676   -0.00595564 -0.625543 
H  7.88885   0.0382644 -0.243023   -0.105527   -0.610916   -0.500318 
H  4.88615   0.713707   1.38823    -0.644513    0.220278   -0.530548 
H  2.48352   0.505259   1.87354    -0.0872732  -0.0336081   0.304124 
H  0.343508 -1.58289    0.67387    -0.162197   -0.357312   -0.230223 
H -0.117792  1.34705    0.308321    1.4003      1.59067    -0.399453 
H -2.42342   2.18734    1.6287      0.31445     0.486282    0.131411 
H -4.71832   1.57712    1.87562    -0.42241     0.320107    0.465535 
H -4.1351   -2.03145   -0.183322    0.579683    0.101956   -0.22181  
H -1.74773  -1.46196   -0.557811    0.342391    0.09505    -0.135033 
H  1.73243  -0.880125  -2.03619     0.0608261  -0.215788   -0.136435 
H  4.08113  -0.48113   -2.60237     0.188587   -0.549291   -0.214296 
36
Energy=-232.782520008 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68069   -1.73619  -0.589792   0.488913  -0.289627  -0.369253  
N  6.05015   -0.474517 -0.549469  -0.335516   1.43588    1.20523   
C  6.69763    0.649884 -1.15339    1.40026   -0.787375   0.00368036
C  4.67759   -0.41933  -0.413349  -1.64708    0.101224   1.76176   
C  3.75478   -0.644117 -1.41463    0.518231   0.871083  -1.16515   
C  2.39413   -0.600151 -1.17319   -0.356996   0.0422459  0.0864686 
C  1.872     -0.375718  0.0988576  1.00748   -0.523584  -0.480176  
C  0.444317  -0.431077  0.369837  -0.167711  -0.482337   0.258984  
C -0.337103   0.639894  0.371185   0.109464  -0.630451   0.13851   
C -1.75695    0.668638  0.51705   -0.60584   -0.125821  -0.277955  
C -2.5836    -0.469387  0.414549   0.550887   0.871029  -0.073415  
C -3.94174   -0.34189   0.431801  -0.511857   0.0445043  0.247064  
C -4.54826    0.90088   0.568509   0.277109   0.149016   0.500981  
N -5.98245    1.02732   0.682041  -0.413092   0.309396  -0.35323   
O -6.45601    2.0139    1.2314     0.693318  -0.455286  -0.195103  
O -6.66853    0.15805   0.171872   0.373983  -0.041249   0.208529  
C -3.72413    2.02589   0.664225  -1.56866    0.274941  -0.155231  
C -2.36068    1.92314   0.60813   -0.570046   0.0725477  0.0479722 
C  2.80427   -0.263803  1.12612   -0.857207   0.20197    0.528962  
C  4.14363   -0.209904  0.895972   0.923449  -1.27301   -1.00617   
H  5.97893   -2.49258  -0.259242   0.121494  -0.130977   0.285111  
H  7.64853   -1.79261  -0.0398087 -0.686336   0.144064  -0.0928975 
H  6.87258   -1.89255  -1.63903    0.63013   -0.903479  -0.767981  
H  7.30866    0.196157 -1.92193    0.640026   0.21942   -0.765147  
H  6.04933    1.34907  -1.6502    -0.402306   0.288458   0.333913  
H  7.42012    1.12135  -0.44539   -0.667108   0.122271  -0.287314  
H  4.13094   -0.674782 -2.45664   -0.385181  -0.411527   0.671971  
H  1.71959   -0.795551 -1.985     -0.209616   0.0563282 -0.244757  
H  0.0324734 -1.39039   0.650319   0.0372843 -0.222692  -0.222984  
H  0.132823   1.56979   0.25256    0.448384   1.20198   -0.325103  
H -2.16637   -1.43262   0.241113   0.312771  -0.420641   0.0906904 
H -4.53856   -1.21983   0.406381  -0.516052  -0.496341  -0.176212  
H -4.29276    2.95765   0.70526    0.598543   0.0115573  0.124198  
H -1.81432    2.84438   0.612733   0.455629   0.0482998  0.0840981 
H  2.41637   -0.239683  2.13507    0.0916696  0.194472   0.134216  
H  4.82705   -0.326735  1.71407    0.22158    0.533713   0.245737  
36
Energy=-232.220045639 Properties=species:S:1:pos:R:3:forces:R:3
C -1.07888  -2.99467   -4.31873  -0.841559  -0.54008    -0.127538 
N  0.266222 -2.69764   -4.00639   0.669277  -0.496322    0.383051 
C  1.16555  -2.63303   -5.11447   0.431485   1.52486     0.460375 
C  0.507823 -1.97539   -2.8551    0.815486  -0.0681689   2.05023  
C  0.299679 -0.621105  -2.69      0.602815   0.669227   -1.16238  
C  0.539516  0.0100171 -1.48346   0.156106   0.20865     0.257555 
C  0.957414 -0.685747  -0.351045 -0.350246   0.073752   -0.780234 
C  1.15238  -0.0545536  0.942345  0.0128062  0.192336    1.11656  
C  1.91337   1.00905    1.15968   1.29566    0.817643   -0.525995 
C  2.26871   1.99207    2.209    -1.60054   -2.12415     1.63167  
C  3.40732   1.97336    3.04098  -0.917799  -0.215882   -0.922158 
C  3.38888   2.59887    4.2532    0.115962   0.752292    0.209619 
C  2.26348   3.28418    4.69463  -0.0723437  0.333471   -0.485703 
N  2.27142   4.0271     5.93312  -0.318537  -0.256685    0.578943 
O  1.30073   4.71464    6.2237    0.439567  -0.387539   -0.556087 
O  3.23402   3.89256    6.66927  -0.0531888  0.0148921  -0.399923 
C  1.13604   3.29484    3.86834  -0.157043   0.829795    1.40037  
C  1.12084   2.63941    2.66715  -0.0105877  0.645362    0.649277 
C  1.05566  -2.06707   -0.489733  0.223249   0.00387124  0.908429 
C  0.916232 -2.69376   -1.68872  -1.43771    0.191383   -1.12309  
H -1.32318  -2.53533   -5.26908  -0.634525   0.314541   -0.255206 
H -1.84085  -2.77141   -3.53647   0.837284   0.113342   -0.519849 
H -1.03784  -4.06221   -4.46307  -0.835466  -0.811106   -0.269555 
H  2.16439  -2.58408   -4.70241   0.439246  -0.0328148   0.129924 
H  1.14049  -3.49551   -5.75593  -0.475763  -0.182862   -0.265818 
H  1.02114  -1.66341   -5.64789   0.0225109 -0.565346   -0.447843 
H  0.114998 -0.0191335 -3.60201  -0.300697  -0.312189    0.777487 
H  0.348492  1.0634    -1.40538   0.0586502  0.328864    0.0116035
H  0.694256 -0.561026   1.78031  -0.21617   -0.00789177  0.123801 
H  2.46614   1.37088    0.345345  0.598681   0.185049   -1.93362  
H  4.26736   1.40602    2.77558   0.394166  -0.266768   -0.332923 
H  4.27706   2.61368    4.83504   0.470201  -0.0785929   0.548014 
H  0.286038  3.80373    4.32848  -0.0346622 -0.159378   -0.557449 
H  0.189496  2.63872    2.13816  -0.0632547 -0.184282   -0.415395 
H  1.23197  -2.63564    0.412857  0.193677  -0.179888   -0.0327543
H  0.798709 -3.75924   -1.71927   0.543257  -0.329389   -0.123387 
36
Energy=-232.879807385 Properties=species:S:1:pos:R:3:forces:R:3
C -6.14944    2.23057   -1.01003    0.0294164  1.25832    -0.44361   
N -5.9592     0.858802  -0.798069  -1.32369   -1.50078     0.262981  
C -7.06092   -0.104383  -0.881289   0.545807   1.19915     0.428041  
C -4.66113    0.401958  -0.603605   0.602022  -0.5771     -1.30548   
C -4.0874     0.248791   0.648022  -0.73312   -0.113978    0.00455969
C -2.76707   -0.0292843  0.80911    0.70197   -0.967309    1.09435   
C -1.94977   -0.300452  -0.270902  -0.170203   0.429535   -0.595493  
C -0.541681  -0.553186  -0.172429   0.959705   0.0521257   0.300303  
C  0.292726  -0.117893   0.797593   0.348078  -0.0759991   0.15282   
C  1.76378   -0.286771   0.776583  -0.494713   0.878386    1.48622   
C  2.43969   -0.982567  -0.217157  -0.0112639 -0.157884   -0.363248  
C  3.81355   -1.15273   -0.165446  -0.349907   0.625159    0.889007  
C  4.54116   -0.592743   0.908384  -0.724403  -0.205459   -0.402664  
N  5.9532    -0.757537   0.930205   0.355876  -0.656295   -1.26762   
O  6.43067   -1.4309     0.0186534 -0.147422   0.153702    0.385105  
O  6.63185   -0.222024   1.76947   -0.0903322  0.355454    0.682504  
C  3.8833     0.100935   1.92428    0.180099  -0.00732247  0.755643  
C  2.51741    0.273087   1.86952   -0.456349  -0.849375   -1.09483   
C -2.54464   -0.230934  -1.53226   -0.354528  -0.31659    -0.586735  
C -3.89018    0.0541656 -1.73777    1.11729    0.632564    2.03576   
H -5.21458    2.67733   -1.36231   -0.129254  -0.0550952  -0.761757  
H -6.22945    2.67443   -0.0499117 -0.740091   1.07541     1.32466   
H -7.03046    2.54154   -1.62757    0.844203  -0.581823    0.263291  
H -8.05855    0.325622  -0.700715   0.616534   0.0363946   0.0453556 
H -6.99736   -0.507497  -1.84712   -0.52287   -0.775399   -1.72537   
H -6.8661    -0.916104  -0.218613  -0.0170977 -0.481131    0.855781  
H -4.70604    0.245679   1.51471   -0.437185   0.485833    0.437792  
H -2.38639   -0.248959   1.81056   -0.0842599  0.358101   -0.253065  
H -0.0986637 -1.09137   -1.00132   -0.179731   0.103433   -0.138457  
H -0.130551   0.395629   1.67832    0.388387  -0.191918   -0.601712  
H  1.81871   -1.37686   -1.02916    0.708125  -0.0328655   0.251825  
H  4.34443   -1.72031   -0.890281   0.221818  -0.2104     -0.460963  
H  4.46587    0.400101   2.81611   -0.382528   0.0515562  -0.74622   
H  1.97442    0.764352   2.6572     0.0714416  0.105025    0.08113   
H -1.9427    -0.445581  -2.40003    0.162089  -0.0865018  -0.127496  
H -4.26869    0.119085  -2.71432   -0.503913   0.0430698  -0.862398  
36
Energy=-231.627043661 Properties=species:S:1:pos:R:3:forces:R:3
C  0.65052   4.51928   2.38383   0.485224  -0.035266   0.999069
N -0.11843   4.65273   1.21978  -0.172948   0.77394   -1.11857 
C -0.249227  5.91472   0.485109  0.620799  -0.944776   1.12884 
C -0.647893  3.48515   0.683186  0.903267  -0.681403  -1.45795 
C -1.92174   3.0237    0.972277  0.0646301  0.943814  -0.181185
C -2.35301   1.79672   0.578496 -1.55736   -0.394467  -0.790824
C -1.58729   0.991886 -0.242395  2.00613   -1.62479    2.22065 
C -1.86687  -0.490902 -0.222648 -0.194956  -0.168272  -2.02557 
C -1.26205  -1.6489    0.12361   1.10972   -0.153585   1.66275 
C -1.5459   -3.08489  -0.217317 -2.26885    2.07147   -2.05092 
C -0.913585 -4.2624    0.159696  0.38448    0.728542   0.615622
C -1.23594  -5.47141  -0.434885 -0.83198    0.812855  -0.699869
C -2.2385   -5.5088   -1.42967   1.36176    0.417095   1.00823 
N -2.53682  -6.7874   -1.97787  -1.94644   -0.362899  -0.763782
O -3.71597  -7.12511  -1.88923   0.558234   0.256246   0.132967
O -1.71264  -7.44467  -2.56134   0.731329   0.110985   0.278542
C -2.88005  -4.3376   -1.83306  -0.418663  -0.19586   -0.739426
C -2.56152  -3.13647  -1.23799   1.02615   -1.02972    0.614268
C -0.33494   1.49022  -0.607091  0.388358   0.0223724 -0.356426
C  0.142809  2.73801  -0.221372 -2.00727   -0.874625   0.917413
H  0.476949  3.54353   2.848     0.495254  -0.217015  -0.501227
H  0.192315  5.15918   3.09503  -0.0276372  1.26854    1.22972 
H  1.73939   4.77254   2.31698  -0.575743  -0.366395  -0.200541
H  0.666292  6.52346   0.421507 -0.201715  -0.416986   0.199641
H -0.583879  5.64275  -0.470619 -0.181849  -0.208123  -1.57313 
H -1.04901   6.46716   0.922306 -0.51386    0.934883   0.585308
H -2.62858   3.67733   1.42728  -0.138183   0.338917   0.700413
H -3.40034   1.5236    0.735311  0.392703  -0.096035   0.36036 
H -2.67756  -0.550889 -0.938285 -0.562997  -0.500922   0.010991
H -0.461459 -1.62938   0.88336  -0.0742979  0.430172  -0.44693 
H -0.158082 -4.16632   0.947363 -0.183051  -0.371292  -0.369857
H -0.732747 -6.376    -0.194366  0.278759  -0.402602   0.282552
H -3.55389  -4.38502  -2.70938   0.241667   0.0266172  0.784748
H -3.00527  -2.20963  -1.55526  -0.13087   -0.301802  -0.136383
H  0.288826  0.896459 -1.25501   0.0936818 -0.228861  -0.056224
H  1.10592   3.04135  -0.506903  0.846531   0.439242  -0.263266
36
Energy=-230.959738838 Properties=species:S:1:pos:R:3:forces:R:3
C  1.22509  -3.23198    3.68963    0.221623  -1.31321     1.10632   
N  1.93804  -2.71448    2.59471    1.38911    0.958749   -0.0303332 
C  3.27877  -3.14355    2.18601   -1.17093    0.114221    1.10362   
C  1.26453  -1.75057    1.85392   -0.422824  -0.44357    -1.52738   
C  1.32748  -0.39493    2.13228    0.6898    -0.36934    -0.120963  
C  0.526909  0.509135   1.50914   -0.116716   1.9657     -0.784362  
C -0.306126  0.140398   0.470862  -4.54161   -1.83531     0.0727522 
C -1.72614   0.729394   0.0977058  2.83044    1.70358    -1.24853   
C -2.53365   0.435762  -0.945537   0.444774  -1.35327    -0.602787  
C -3.40883   1.27726   -1.82007   -1.26814    1.2597      2.66068   
C -3.1267    1.67445   -3.12051    0.506958  -0.703113    0.201176  
C -3.88508   2.64529   -3.75412   -0.892249  -0.0452027   1.09603   
C -4.97564   3.22812   -3.07069    1.55787   -0.852586   -0.056932  
N -5.72549   4.20847   -3.77783   -2.04461    0.112748   -0.493543  
O -6.69452   3.78334   -4.40438    0.804235   0.00427921  0.30704   
O -5.46914   5.3826    -3.69162    0.609579   0.129908    0.186311  
C -5.27201   2.85359   -1.76      -0.496893   0.745365    0.13364   
C -4.5196    1.88493   -1.13243    1.19099   -0.223519   -1.07601   
C -0.309871 -1.21343    0.129026   0.819094  -1.00676    -0.190993  
C  0.491288 -2.16859    0.745313  -0.0947924  2.03407     0.73721   
H  1.93533  -3.79066    4.30696    0.0310075  0.536682    0.597752  
H  0.66821  -4.02744    3.26259   -1.70995   -1.12062    -0.077293  
H  0.536436 -2.59514    4.30154    0.98452   -0.0353091  -0.684241  
H  3.64293  -4.05875    2.67853   -0.453069   0.474815   -0.0725611 
H  3.22225  -3.27572    1.1474     0.0881526 -0.612886   -1.61573   
H  3.95321  -2.33186    2.33528    0.943839   0.599331    0.461883  
H  2.08974  -0.0239039  2.77662    0.185777   0.0156154   0.735175  
H  0.690881  1.57632    1.68325   -0.319689  -0.259623    0.306706  
H -1.70019   1.76038    0.428373  -0.44266    0.337359    0.0543371 
H -2.61756  -0.612852  -1.28008    0.527552   0.348227   -0.0402532 
H -2.27869   1.17185   -3.59874   -0.330214   0.480652   -0.0396494 
H -3.65862   2.99665   -4.73117    0.189892   0.00657587 -0.540943  
H -6.04018   3.43097   -1.21154    0.359021  -0.624      -0.40065   
H -4.69368   1.60438   -0.108904  -0.111272   0.042063    0.0343729 
H -0.939188 -1.53972   -0.682718  -0.05894   -0.0624886   0.00502816
H  0.419612 -3.17575    0.459614   0.100334  -1.00884    -0.196886  
36
Energy=-232.146982804 Properties=species:S:1:pos:R:3:forces:R:3
C -6.46544   0.633679   1.06805   -1.31549     -0.0328054 -0.341573 
N -5.82324  -0.554182   1.45398    0.86514     -1.42632    1.29523  
C -6.47054  -1.70941    2.08498    0.557878     1.07728   -0.401327 
C -4.46281  -0.648452   1.18593    0.640526    -0.774331  -1.24752  
C -3.48205  -0.21911    2.06512   -0.697724    -0.369703   0.342361 
C -2.17111  -0.15855    1.71254    1.12964     -0.473976   0.873917 
C -1.72758  -0.642993   0.497415  -1.03065      1.87039   -0.540476 
C -0.369159 -0.298164   0.0907025  1.47597     -0.457184  -1.09771  
C  0.282722  0.809506  -0.327361  -0.82612     -0.441138   1.58986  
C  1.70094   0.843498  -0.779341  -0.594568    -0.0751918 -2.0775   
C  2.86197   0.721813  -0.0272108 -0.572011    -0.129588   0.472383 
C  4.11134   0.776745  -0.623189  -0.640298     0.0555393 -1.09219  
C  4.2045    0.941563  -2.02328   -0.551031     0.108572   1.08094  
N  5.50112   0.981411  -2.60551    1.0151      -1.07923    0.350361 
O  6.36362   0.299793  -2.05432   -0.481375     0.45032   -0.024573 
O  5.70866   1.60186   -3.61728   -0.394116     0.450041  -0.401719 
C  3.0528    1.07712   -2.79869    0.150258     0.619229  -0.64927  
C  1.81075   1.01811   -2.2053     0.410198     0.0840014  1.49442  
C -2.70324  -1.15613   -0.359614   0.119673    -0.449278  -0.280895 
C -4.05379  -1.23141   -0.0365744  1.45473      1.34494    1.39905  
H -7.48511   0.354625   0.785077  -0.415463     0.381994   0.559396 
H -6.05581   0.869387   0.118383   0.725966     0.873443  -1.00605  
H -6.43668   1.54919    1.71246    0.00169459  -0.83308    0.0336522
H -5.80353  -2.43286    2.57945   -0.0267209    0.629219  -0.43673  
H -7.1193   -1.26515    2.77861   -1.03043      0.216112   1.54646  
H -7.09956  -2.19099    1.37196   -0.361392    -0.849925  -0.78311  
H -3.73368  -0.0241107  3.08126   -0.412594     0.535015   0.433589 
H -1.42419   0.0814338  2.47452   -0.24293      0.31036   -0.314877 
H  0.159144 -1.24069    0.0166164  0.684934    -0.11197   -0.200772 
H -0.20974   1.79215   -0.225132   0.233958    -0.525995  -0.322013 
H  2.7192    0.580025   1.0498     0.392627     0.115282  -0.409456 
H  5.01234   0.732001  -0.0614553  0.414297    -0.135716   0.35412  
H  3.16876   1.34571   -3.86577   -0.0994915   -0.467906   0.673767 
H  0.905051  1.16234   -2.76701    0.000292574 -0.0741668 -0.132511 
H -2.39628  -1.55299   -1.3134     0.145475    -0.0219264 -0.201494 
H -4.74027  -1.60275   -0.737988  -0.725951    -0.392307  -0.537748 
36
Energy=-232.314177027 Properties=species:S:1:pos:R:3:forces:R:3
C -6.21346   2.18184     0.798986  -0.726924   0.516181  -0.351136  
N -5.42072   1.69925     1.85059    0.342625  -0.1694     1.33636   
C -5.84237   1.59515     3.25147   -0.202232  -0.174027  -1.71481   
C -4.20576   1.14056     1.47212    0.115761  -1.90279   -0.0879326 
C -3.01941   1.85473     1.43051   -0.507533   0.178033   0.387816  
C -1.88332   1.3388      0.892298   1.84347   -0.0237921  0.451775  
C -1.81631   0.0249177   0.471394  -0.931929  -1.39963   -0.439956  
C -0.7271   -0.716863   -0.117999   1.76581    1.0895    -0.654869  
C  0.463363 -0.119815   -0.348193   2.08815    1.20084    0.474216  
C  1.74151  -0.595871   -0.979535  -2.53488   -2.56063   -0.329875  
C  2.9002    0.0882426  -1.32295   -0.491408   0.584331   0.496662  
C  3.88751  -0.512188   -2.08704   -0.724212  -1.12909   -0.00159577
C  3.71967  -1.85013    -2.50876   -0.366299   0.865934   1.11914   
N  4.77123  -2.46457    -3.24313    0.637742   0.457192  -1.85739   
O  4.91268  -2.04296    -4.38967   -0.159172  -0.1032     0.588096  
O  5.49046  -3.30411    -2.76398   -0.330166  -0.211195   0.592907  
C  2.55963  -2.55437    -2.1857    -0.0975243 -0.632239  -0.427163  
C  1.58032  -1.95749    -1.42218    0.928327   1.15778   -0.251929  
C -2.98784  -0.725449    0.590522  -0.920102  -0.246234   0.440921  
C -4.1701   -0.232244    1.13182    1.70416    1.42053   -0.805464  
H -5.64395   2.8711      0.167904   0.287728  -0.538147  -0.462337  
H -6.8808    2.85617     1.2735    -1.37334    0.576799   0.344378  
H -6.80754   1.44586     0.199285   0.560059   0.243427   0.241432  
H -6.30942   0.644975    3.55447    0.0475959  0.132806  -0.265679  
H -4.96696   1.77267     3.80058    1.24696   -0.11753    1.06634   
H -6.48274   2.42174     3.45801   -0.851665   0.447563   0.145632  
H -2.95407   2.79741     1.92139   -0.246874   0.737681  -0.0885675 
H -0.948166  1.89866     0.982465  -0.391316   0.0367558 -0.2577    
H -0.857898 -1.72254    -0.498091  -0.563853   0.204361   0.33617   
H  0.646141  0.888114    0.0631777 -0.473425  -0.338734  -0.241597  
H  2.97469   1.11599    -0.950619   0.25404   -0.34961   -0.382361  
H  4.76021   0.00746682 -2.39962    0.450301   0.348853  -0.00299184
H  2.40225  -3.54568    -2.65129    0.180421   0.553803   0.583417  
H  0.655848 -2.45653    -1.19215    0.278058  -0.208943  -0.129122  
H -2.97377  -1.758       0.282177   0.0394506 -0.177221  -0.0275607 
H -5.02423  -0.840845    1.16668   -0.877808  -0.469948   0.174781  
36
Energy=-232.10913592 Properties=species:S:1:pos:R:3:forces:R:3
C -0.640429  -3.31731    -4.52113   0.446522  -1.04177   -0.340175  
N -1.8088    -3.05906    -3.78799  -1.71567    0.156191   0.465285  
C -3.10754   -3.68455    -4.06022   1.1751     0.250471   0.304946  
C -1.71777   -2.20264    -2.69723   0.071356  -0.53259    1.39127   
C -1.89334   -0.831532   -2.78904  -0.22069   -0.500284  -0.378371  
C -1.62788    0.00265715 -1.74971  -0.770405   1.85427    1.38678   
C -1.28901   -0.484024   -0.502216  1.30832   -2.42338    1.6291    
C -0.880945   0.0353298   0.824663 -0.784619   3.03481   -1.28834   
C -1.48031    1.19059     1.18907   0.285891   0.776474   0.688021  
C -1.00085    2.09491     2.25946  -1.79277    0.480727  -0.179335  
C  0.189219   1.89086     2.94547   0.26238   -0.292858  -0.0166549 
C  0.569669   2.72418     3.98468  -0.921571   0.567554  -0.519355  
C -0.259778   3.81122     4.3403    1.10852   -0.87927   -0.980708  
N  0.208672   4.67662     5.368    -1.41827    0.239795   1.42835   
O -0.650681   4.97299     6.19624   0.162339   0.13911   -0.331617  
O  1.35329    5.04218     5.45699   0.404039  -0.31375   -0.596017  
C -1.46527    4.03017     3.67331  -0.58242    0.310338   0.553975  
C -1.84049    3.20317     2.63718   1.00902   -1.17662    0.0322493 
C -1.19387   -1.87194    -0.382347 -0.323204  -1.3671    -0.803229  
C -1.45371   -2.75736    -1.42278   0.326686   2.0858    -0.415256  
H -0.429134  -4.38437    -4.40108   0.0532989 -0.470747  -0.860223  
H  0.156049  -2.89543    -3.96178   0.918231   0.903123   0.279686  
H -0.552784  -2.98197    -5.58608  -0.487352  -0.235988   0.635202  
H -3.80232   -3.77584    -3.21067   0.709646   0.166487  -0.143634  
H -3.51456   -3.07724    -4.8118   -1.42539    0.869924  -1.11174   
H -2.93427   -4.63086    -4.51898   0.11793   -1.02337   -0.0406623 
H -2.3447    -0.414927   -3.65887   0.198389   0.15632   -0.723446  
H -1.88654    1.06177    -1.83611   0.384755  -0.179782  -0.121933  
H -0.0110598 -0.271219    1.39236  -0.275932  -0.561411  -0.550715  
H -2.39503    1.51013     0.660179  0.691848  -0.078709   0.296808  
H  0.79315    1.04076     2.60926  -0.0159779  0.497825   0.534821  
H  1.45264    2.55907     4.55253   0.554053  -0.0880423  0.15734   
H -2.1515     4.80123     4.0718    0.588006  -0.356321  -0.480025  
H -2.78263    3.31752     2.1313   -0.0475141  0.145896  -0.00185148
H -0.941409  -2.29162     0.577633  0.0271051 -0.0738623  0.120188  
H -1.33628   -3.78945    -1.27398  -0.0216418 -1.03927   -0.0207383 
36
Energy=-232.166869591 Properties=species:S:1:pos:R:3:forces:R:3
C -4.51157   -0.287732  -4.50848  -0.302605     0.929634  -0.648422  
N -4.04715   -1.37312   -3.75404   0.323584    -2.34416    0.430223  
C -4.32039   -2.77696   -4.07787  -0.0273526    1.44789    0.546011  
C -3.19026   -1.10463   -2.6933    1.62642     -0.0852577 -0.248427  
C -3.62481   -0.925169  -1.39016  -0.314941    -0.42013   -0.475517  
C -2.79563   -0.491916  -0.404621  0.604075    -0.402859   2.00168   
C -1.44131   -0.328061  -0.621188  1.6015       0.260634  -1.76454   
C -0.328938   0.112249   0.20891  -1.29231      0.586456   2.55374   
C -0.531613   0.185583   1.54315   0.764087    -0.957651   0.00158032
C  0.457227   0.69979    2.53104  -0.919494     1.95446    0.151346  
C  1.6135     0.0988311  3.01102  -0.421104    -0.453455  -0.544794  
C  2.42017    0.735935   3.93974  -0.740853     1.16906    0.00239409
C  2.0689     2.02735    4.39247  -0.0103028   -1.03253   -1.42756   
N  2.95229    2.68097    5.29569  -0.00697244   0.0181104  2.15919   
O  2.644      2.55992    6.48001  -0.000269969  0.0966922 -0.627106  
O  3.94211    3.2665     4.93636  -0.100248    -0.0639963 -0.695087  
C  0.906485   2.64701    3.93332  -0.1429       0.472282   0.713548  
C  0.107284   2.01409    3.00651   0.600843    -1.5484     0.0283201 
C -0.983302  -0.590466  -1.9139   -0.242189    -0.503602  -1.10768   
C -1.80072   -1.03118   -2.94908  -0.902661     1.03994    1.83864   
H -3.93378    0.608181  -4.26115   0.533498    -0.195175  -0.518455  
H -5.45738   -0.029169  -4.10374  -1.81697      0.452701  -0.0566135 
H -4.61835   -0.435243  -5.61351   0.43465     -0.0431849  0.836385  
H -4.93994   -3.31658   -3.34456   0.203238     0.315868  -0.0531308 
H -4.80409   -2.7216    -5.00649  -1.05589     -0.266215  -1.23867   
H -3.40545   -3.29186   -4.26161   0.862663    -0.625909   0.238296  
H -4.6082    -1.2279    -1.11596  -0.731911     0.236571  -0.0906752 
H -3.15799   -0.47177    0.627066 -0.0797627    0.313474  -0.344888  
H  0.59148    0.534072  -0.175605 -0.297569    -0.307181  -0.357438  
H -1.43853   -0.273379   1.97375   0.510262     0.516305  -0.175     
H  1.83666   -0.895005   2.60738   0.14862      0.386971   0.412364  
H  3.28372    0.275762   4.35431   0.489515    -0.311288   0.0424358 
H  0.591685   3.592      4.41513   0.306052    -0.508633  -0.592861  
H -0.817202   2.44446    2.66486   0.0119044    0.141458  -0.0135405 
H  0.0689308 -0.483818  -2.12093   0.155034    -0.0146905 -0.00841701
H -1.39804   -1.18314   -3.9061    0.230367    -0.254183  -0.967319  
36
Energy=-231.373177205 Properties=species:S:1:pos:R:3:forces:R:3
C -6.68288  -0.971352  0.31559    -1.74514    -0.463073    0.303775 
N -6.10015   0.159011 -0.282184    1.45273     0.813789   -1.95629  
C -6.80532   1.3401   -0.78867     0.203425   -1.75266     0.194682 
C -4.71248   0.122133 -0.34943     0.982585    0.954204    0.83866  
C -4.01609  -0.403564 -1.42548    -0.574423    0.550094    0.0022619
C -2.67033  -0.589423 -1.39466     2.30822     0.0101947  -0.940291 
C -1.90469  -0.145509 -0.334158    0.681891   -0.557596    4.02182  
C -0.552688 -0.432375  0.401959    0.117307    0.163828   -4.12229  
C  0.415391  0.501405  0.269533    0.669543    0.00353905  0.21353  
C  1.86656   0.206408  0.261223   -0.187664    1.86339     0.371256 
C  2.39494  -1.0538    0.50858    -0.0953162  -0.448906    0.0489432
C  3.76382  -1.26544   0.531319   -0.370076    1.08832    -0.343413 
C  4.63654  -0.183038  0.280585   -0.972639   -1.49574    -0.0138775
N  6.0281   -0.480011  0.260019    0.719402    1.91977     0.461733 
O  6.74747   0.516865  0.22725     0.0690856  -0.257346   -0.190266 
O  6.46791  -1.59882   0.340903   -0.482621   -0.612537   -0.101206 
C  4.12991   1.09435   0.0405264   0.4428      0.659271    0.205636 
C  2.76823   1.30268   0.0140212  -0.546996   -1.27707     0.525973 
C -2.59369   0.463009  0.716894   -1.36051     0.903087    0.187764 
C -3.96924   0.667474  0.723818    0.756075   -1.33724    -1.47242  
H -7.56507  -1.25508  -0.266571    0.132187   -0.763541   -0.451899 
H -7.14156  -0.564493  1.18122    -0.607093   -0.137073    1.92945  
H -6.06589  -1.85687   0.614653   -0.190377    1.16168    -0.800139 
H -7.58021   1.12209  -1.5402      0.278531   -0.120597    0.156083 
H -7.22646   1.77918   0.065274   -1.24507     0.916088    1.16414  
H -6.10033   2.04929  -1.15747     0.596608    0.165399   -0.547089 
H -4.52155  -0.577211 -2.34647    -0.469687   -0.466447   -0.306528 
H -2.15409  -0.903556 -2.3062     -0.171626   -0.318557    0.320928 
H -0.23477  -1.45823   0.5416     -0.505771   -0.0216901   0.0130431
H  0.127027  1.56227   0.169721    0.259217   -0.69754    -0.327265 
H  1.66382  -1.85188   0.678789    0.720386    0.113733    0.0670222
H  4.18977  -2.2109    0.763779    0.156544   -0.549044    0.0214423
H  4.84257   1.93923  -0.00982933 -0.515554   -0.630894   -0.25829  
H  2.34563   2.28184  -0.124782    0.0911806   0.0952574  -0.0712405
H -2.03096   0.831968  1.5587      0.00989188  0.0642266   0.157575 
H -4.42943   1.10626   1.55859    -0.607032    0.461673    0.69678  
36
Energy=-231.942459975 Properties=species:S:1:pos:R:3:forces:R:3
C -6.20146   1.91479    0.0954823 -1.3012     0.962428   0.317726 
N -6.03629   0.601497  -0.374742   0.542507  -1.55744   -0.43234  
C -7.07837  -0.244531  -0.965127   0.709635   1.66934    0.507037 
C -4.72248   0.148873  -0.351597   0.935759  -0.270483  -1.45096  
C -4.17012  -0.530664   0.721869  -0.863275  -0.1987    -0.208906 
C -2.8419   -0.807927   0.796086   0.553069  -1.34187    0.439379 
C -1.98866  -0.538676  -0.256257  -0.262206   2.14898    1.00609  
C -0.550169 -0.583739   0.0219598  1.93588   -0.453841  -1.01183  
C  0.379809  0.202875   0.607654  -0.540208   1.41255    1.07308  
C  1.87849   0.152236   0.684868  -0.94301   -3.2248    -1.11784  
C  2.79469   1.19565    0.665366  -0.708324   0.4319     0.226099 
C  4.14994   0.956846   0.505996  -0.440638  -1.20029    0.193473 
C  4.60889  -0.373328   0.3791    -0.754026   0.838631  -0.0842838
N  6.00679  -0.586524   0.230149   0.885591   0.753284   0.884503 
O  6.74119   0.244604   0.76138   -0.460936  -0.191428  -0.366989 
O  6.42927  -1.56412   -0.33335   -0.282936  -0.563687  -0.383171 
C  3.70682  -1.4374     0.384648   0.227805  -0.699047  -0.485232 
C  2.35964  -1.19888    0.547432   0.343757   1.36789   -0.0884438
C -2.5579    0.0698286 -1.37671    0.225071  -0.120718  -0.492944 
C -3.91064   0.372467  -1.48852    0.918177  -0.651745   2.17456  
H -6.76763   1.8978     1.03187    0.485848   0.228869   0.80883  
H -6.93107   2.30573   -0.567887  -0.722966   1.31519   -0.996258 
H -5.33244   2.62014    0.134836  -0.517047  -1.18132   -0.0450155
H -7.48684   0.0946119 -1.92997    0.191598   0.154646   0.237244 
H -6.63587  -1.19046   -1.05882    0.593648  -1.29144   -0.493007 
H -7.85058  -0.360019  -0.239631  -1.03076    0.118848   0.437651 
H -4.80708  -0.942633   1.46917   -0.474195   0.240356   0.590004 
H -2.47356  -1.44095    1.6083    -0.0410565  0.512485  -0.0092911
H -0.192753 -1.4369    -0.541351   0.684038  -0.244346  -0.190844 
H  0.048653  1.05547    1.2257    -0.325843  -0.145026  -0.558158 
H  2.37484   2.20056    0.784983   0.474835  -0.258278  -0.199711 
H  4.86265   1.74255    0.442174   0.296731   0.460381   0.0795828
H  4.08726  -2.44749    0.141272  -0.22557    0.647013   0.44345  
H  1.63379  -1.9917     0.512786   0.134311  -0.107829   0.0834998
H -1.92716   0.287254  -2.22307    0.221134   0.0647088 -0.110489 
H -4.26995   0.856179  -2.34761   -0.4652     0.374799  -0.776494 
36
Energy=-231.539406956 Properties=species:S:1:pos:R:3:forces:R:3
C  1.55442   -1.66379  -4.59447   0.996156   -0.393228  -1.55373  
N  0.936622  -2.50747  -3.65563  -2.30365    -1.00414    1.26749  
C  0.927803  -3.97382  -3.63959  -0.183098    1.67604   -0.400648 
C  0.296022  -1.8439   -2.61601   0.514461    0.0789069  1.6291   
C -1.03329   -1.45689  -2.66435   0.39297    -0.604326  -0.249936 
C -1.58897   -0.658634 -1.71537  -1.83705     0.564202   1.6905   
C -0.890782  -0.292707 -0.581101  3.11309     0.973423   1.03636  
C -0.966822   0.62788   0.613571 -4.24123    -0.0390431 -0.516701 
C -2.05481    0.421881  1.38849   0.523166   -0.618603   1.28634  
C -2.57262    1.29848   2.4846   -0.183372    1.58671   -1.66178  
C -2.60191    1.13061   3.86281   0.31332    -0.694702  -0.246403 
C -3.18789    2.07657   4.68798  -0.181814    0.430424  -1.17987  
C -3.74945    3.24086   4.11772   0.66804    -1.52365    0.727175 
N -4.29326    4.18879   5.02915  -0.729428    1.56167   -1.2568   
O -4.39581    5.32549   4.57121   0.146      -0.23021    0.231174 
O -4.6961     3.88843   6.12424   0.306578   -0.673225   0.336472 
C -3.74199    3.42678   2.73518  -0.681838    0.577886  -0.186209 
C -3.15517    2.48724   1.91592   0.244353   -0.933327   1.15612  
C  0.424468  -0.751991 -0.486749  0.948498   -1.10881   -0.744127 
C  1.02901   -1.5665   -1.43812  -1.82307     1.02372   -0.544817 
H  1.4774    -2.13557  -5.57893  -0.567762    0.477763  -0.493209 
H  2.58599   -1.80312  -4.39029   1.91053     0.749837   0.0927378
H  1.33696   -0.565725 -4.62916  -0.411204   -1.30147    0.345075 
H -0.0671495 -4.44154  -3.70356   0.182521    0.383689   0.0658725
H  1.51334   -4.22652  -4.47186   0.580391   -0.773014  -1.38387  
H  1.46647   -4.32973  -2.79156   0.146121   -0.313492   1.00415  
H -1.67635   -1.87112  -3.40514  -0.140532    0.0768786 -0.740867 
H -2.66634   -0.472112 -1.7391    0.29514     0.259778  -0.206234 
H -0.462085   1.58096   0.71272   0.359476   -0.436444  -0.384247 
H -2.56712   -0.554938  1.3447    0.156937    0.581952  -0.199764 
H -2.13501    0.214472  4.24115  -0.305403    0.447615   0.154663 
H -3.26206    1.94637   5.74008   0.104593   -0.0884847  0.554664 
H -4.31413    4.27711   2.31823   0.645118   -0.442981   0.291088 
H -3.17057    2.57843   0.844445 -0.00775478  0.132246  -0.024317 
H  0.999625  -0.496293  0.388032  0.109537    0.0341655  0.12119  
H  2.03138   -1.85396  -1.3208    0.940218   -0.437752  -0.0166266
36
Energy=-232.892980152 Properties=species:S:1:pos:R:3:forces:R:3
C -0.584441  -0.475676  5.49987   0.542693   0.128194    -0.699894 
N  0.295471   0.486664  4.78576  -2.05843   -0.983649     3.86411  
C  1.04925    1.35933   5.62722   0.152687   1.80061     -0.961122 
C  0.460496   0.404271  3.4422    0.809619  -0.20943     -1.36593  
C  1.34633   -0.515843  2.88299  -0.589408   0.857819    -1.16007  
C  1.54245   -0.517177  1.51059   0.331195  -0.756938     0.519271 
C  0.891923   0.359646  0.66425  -0.461872   0.000886309  0.235827 
C  1.04378    0.252731 -0.752547  0.137641   0.806622    -1.24415  
C  1.62444   -0.688044 -1.53818  -0.193174   0.14163      0.665488 
C  1.81992   -0.561444 -2.94737   0.275145  -0.630639    -0.941995 
C  1.49718    0.61259  -3.64994   0.783794  -1.15384     -0.720125 
C  1.74494    0.706989 -4.99259   0.677381   0.261975    -0.927788 
C  2.37265   -0.334843 -5.71447  -0.758134   0.340048     0.900112 
N  2.59191   -0.261229 -7.10149  -0.460539   0.861874    -1.20758  
O  2.47296    0.842696 -7.63477   0.202256  -0.485236     0.379537 
O  2.80025   -1.28114  -7.73728   0.1796     0.073558     0.443232 
C  2.64634   -1.50344  -5.04475   0.323197  -0.700199     1.53911  
C  2.40632   -1.6391   -3.68159  -0.698123   0.544225     0.330617 
C  0.0144818  1.3054    1.24609   0.819727  -0.711919    -1.19874  
C -0.181145   1.29409   2.58524  -0.768842   0.330911     0.685678 
H -1.60767   -0.415794  5.12566  -0.16215    0.362249     0.182965 
H -0.563871  -0.423173  6.60621   0.134453   0.416283    -0.874055 
H -0.248735  -1.44917   5.21206   0.218471  -1.09827      0.0420268
H  0.91462    2.35366   5.11      0.756394  -0.295329     0.74392  
H  0.713613   1.50375   6.67252  -0.143957  -0.532011    -0.789987 
H  2.10947    1.0676    5.63086   0.0227441  0.232154     0.124025 
H  1.86008   -1.18498   3.4975    0.650671  -0.862425     0.75763  
H  2.22102   -1.23374   1.06786   0.0421136 -0.0230509    0.111576 
H  0.670134   1.13464  -1.30272   0.0477215 -0.41585      0.44463  
H  1.99403   -1.62715  -1.16763   0.021804  -0.108244     0.47672  
H  1.12798    1.44006  -3.13225  -0.567646   0.984365     0.465933 
H  1.57791    1.63124  -5.53622  -0.198974  -0.111927     0.0934037
H  3.15891   -2.31206  -5.50321   0.143759  -0.449993    -0.664111 
H  2.58806   -2.59855  -3.16606   0.0548813  0.740574    -0.405902 
H -0.468118   1.99149   0.580586 -0.351903   0.254329    -0.0199082
H -0.956687   1.91262   3.00442   0.0852037  0.390639     0.175537 
36
Energy=-232.480568722 Properties=species:S:1:pos:R:3:forces:R:3
C  0.619821   5.40245   2.04021  -0.141268  -0.687015   0.790371 
N  0.50978    4.06538   2.68493  -0.681653   2.55031   -0.438847 
C  0.0627027  3.98909   4.03978   1.29503    0.795192   0.967963 
C  0.621288   2.95701   1.91148  -0.648838  -1.63188   -1.04169  
C -0.444313   2.52005   1.1256    1.11452   -1.20409    0.0878532
C -0.315823   1.34103   0.407731 -0.553458   0.319599  -0.264661 
C  0.832374   0.573448  0.435262  0.959536   0.869354  -1.06049  
C  1.10642   -0.360151 -0.678331 -0.0344232 -1.82838    0.756439 
C  1.4302    -1.64984  -0.411303  0.198102   1.40928   -0.231676 
C  1.71569   -2.61467  -1.42756  -0.398706  -1.88189   -0.498489 
C  2.47142   -2.36746  -2.58682  -0.669176  -1.09746    0.698019 
C  2.70573   -3.37023  -3.48824   0.588777  -1.05613   -0.387503 
C  2.24944   -4.69194  -3.27518  -0.117163   1.84472   -0.312254 
N  2.43422   -5.67664  -4.26395   0.182858  -1.87861    0.04282  
O  1.58567   -6.56775  -4.31935   0.322523   0.718771  -0.0585097
O  3.46155   -5.70323  -4.92102  -0.31623    0.580325   0.0383218
C  1.46909   -4.92957  -2.169    -0.399887   0.380251   1.35292  
C  1.20611   -3.93615  -1.23189   0.227139   0.819229  -0.384645 
C  1.8977     1.01402   1.25615  -0.865636  -1.20446   -1.04549  
C  1.77016    2.17164   1.94563   0.503775   0.808164   0.588939 
H  0.315798   6.17322   2.75022  -0.385568  -0.167112  -0.14924  
H  0.138457   5.55979   1.05497  -0.108116  -0.491713   0.651436 
H  1.67186    5.54876   1.91763   0.924449   0.291203  -0.462878 
H  0.937401   4.47251   4.56469  -0.861098  -0.537937   0.639408 
H -0.832799   4.57691   4.32032   0.117174  -0.26432   -0.527198 
H -0.0689154  2.95333   4.38486   0.154639   0.413377  -0.305557 
H -1.32862    3.07337   1.09177  -1.11716    0.690684  -0.0596686
H -1.1344     0.999815 -0.211475 -0.0554512  0.091592  -0.0837925
H  0.975202  -0.139113 -1.75257  -0.0951522  0.469619   0.945349 
H  1.54382   -2.04104   0.583627 -0.232912   0.20945    0.334309 
H  2.9114    -1.4317   -2.72749   0.422303   1.25068   -0.217549 
H  3.35249   -3.22095  -4.34677  -0.196672   0.147657   0.013403 
H  1.12924   -5.90238  -1.91421  -0.282863  -0.73369   -0.248231 
H  0.540082  -4.1287   -0.372423  0.659833   0.0374921 -0.574324 
H  2.77412    0.399473  1.28319   0.429887   0.0402377  0.0247531
H  2.63192    2.57711   2.44833   0.0608847 -0.072484   0.420394 
36
Energy=-232.478556308 Properties=species:S:1:pos:R:3:forces:R:3
C  6.56011   0.960404   1.72375    -0.653158   0.100119    -0.778556  
N  5.88974   1.28868    0.437085    3.39934    0.160814     2.90669   
C  6.7417    1.81483   -0.580329   -0.979952   1.26507     -1.01303   
C  4.60506   0.910849   0.222638   -1.22276   -0.922947    -0.908322  
C  4.29199  -0.401871  -0.127775   -1.2323     0.857582    -0.245767  
C  2.97534  -0.729911  -0.412       0.926957  -0.529454     0.00034728
C  1.94979   0.194195  -0.361395   -1.00491   -0.807809     1.37797   
C  0.620289 -0.456964  -0.235431   -0.429932   1.24058     -1.41162   
C -0.553518  0.216911  -0.148812    0.537081   0.000876571 -0.0910995 
C -1.851    -0.373093  -0.242908   -1.30576    0.0410161    0.441304  
C -2.02692  -1.73584   -0.539694   -1.12045    0.991219     0.506696  
C -3.28092  -2.28346   -0.564293   -1.0749    -0.443953     0.551142  
C -4.43499  -1.52921   -0.248413    1.84052   -0.30581     -0.789258  
N -5.71107  -2.11391   -0.35033    -2.24749    0.21772      0.0925411 
O -6.45582  -1.69899   -1.23935     0.901502  -0.30764      0.520634  
O -6.08226  -2.89689    0.508162    0.58196   -0.0319861   -0.375674  
C -4.27541  -0.185922  -0.00519093  0.766511   0.912718     0.3383    
C -3.01817   0.407897   0.0254893   0.863872  -0.489165    -0.573878  
C  2.2837    1.52873   -0.0291289  -1.31473   -1.28795     -0.461367  
C  3.5691    1.84004    0.258185    0.55232    0.746571     0.369308  
H  7.11402   1.83331    2.07281     0.300678  -0.0987071   -0.273307  
H  7.19152   0.0508757  1.75892    -0.149291   0.400812    -0.394837  
H  5.77158   0.839202   2.43562    -0.543591  -0.333784     0.57584   
H  6.14271   2.69743   -0.949855    0.821068  -0.537262    -0.457578  
H  7.73144   2.21243   -0.282829   -0.74778   -0.522995     0.354795  
H  6.88101   1.07952   -1.386       0.119416   0.218598    -0.104778  
H  5.04656  -1.12074   -0.183955    0.952604  -0.921127    -0.0380125 
H  2.72266  -1.74799   -0.675763    0.129464  -0.0747658    0.0726039 
H  0.508637 -1.53743   -0.435893    0.736201   0.776749     0.301852  
H -0.619919  1.28069   -0.00811526  0.435028   0.276106     0.0642818 
H -1.19233  -2.34715   -0.676773    0.873244  -0.782651    -0.359757  
H -3.4318   -3.34796   -0.711661    0.160777   0.11172     -0.189477  
H -5.08434   0.436851   0.28561    -0.776746   0.225757    -0.0556265 
H -2.9081    1.49622    0.176462   -0.152493  -0.845402     0.0908024 
H  1.48218   2.23853   -0.0125805  -0.0703644  0.375812     0.219679  
H  3.79372   2.81665    0.652569    0.128073   0.323566    -0.262842  
36
Energy=-232.252914598 Properties=species:S:1:pos:R:3:forces:R:3
C  6.55247  -1.0558    -1.904     0.0703719   0.639062    0.565631 
N  6.00121  -0.212074  -0.808234  2.25249    -1.76378    -1.90501  
C  6.91714   0.636659  -0.116202 -0.987309    0.451316    1.30813  
C  4.6548   -0.170158  -0.65144  -1.68343     0.890219    0.192937 
C  3.85981   0.619264  -1.48141  -0.770024   -0.594812    1.29163  
C  2.49655   0.693341  -1.24064  -0.310238    0.280927   -0.421115 
C  1.88463   0.0121163 -0.206337  0.804409   -1.47714     0.0934101
C  0.454415 -0.236971  -0.107961 -2.41986     1.58603     0.666195 
C -0.401342  0.715621   0.338895  1.48567    -0.182741   -0.520708 
C -1.81167   0.646515   0.59451  -1.87187    -1.38891     0.949073 
C -2.74103   0.58483   -0.458396  0.0264605  -0.332199    1.56163  
C -4.06334   0.342191  -0.202246 -1.20986    -0.433135    0.435611 
C -4.54097   0.0962635  1.10616   1.08535     0.670921   -1.36862  
N -5.91083  -0.112262   1.34799  -1.7612      0.432854    0.561814 
O -6.71276   0.692961   0.872894  0.860892   -0.676216   -0.0669237
O -6.24673  -1.00885    2.10374   0.391068    0.106106   -0.254625 
C -3.64723   0.203162   2.14483   1.21657    -0.239578    0.335373 
C -2.29653   0.451441   1.92535   0.450986    0.675014   -1.04092  
C  2.70552  -0.765769   0.644498 -1.2563      0.67746    -0.685646 
C  4.03393  -0.842872   0.397298  0.950606   -0.567355    0.254611 
H  7.36114  -0.527803  -2.41183  -0.251441    0.244784   -0.316361 
H  5.85134  -1.50354   -2.63551   0.0732058   0.753898    0.661881 
H  7.03694  -1.85449   -1.3838    0.411154   -1.05178     0.159166 
H  6.36036   0.845194   0.843399  0.776051    0.307161   -0.695903 
H  7.90663   0.236195   0.178263 -0.611124   -0.298127   -0.486577 
H  7.06429   1.56573   -0.685733  0.187646    0.121003    0.234581 
H  4.29442   1.15359   -2.26558   0.510923    0.655741   -1.00448  
H  1.87143   1.29624   -1.88536  -0.00321419 -0.0029797  -0.130799 
H -0.026854 -1.20183   -0.347716  0.843261    0.362139    0.169799 
H -0.103476  1.72292    0.567907  0.910009    0.240279    0.102341 
H -2.40999   0.65866   -1.4453    0.453675    0.207113   -1.22007  
H -4.7815    0.211102  -1.0052    0.144565    0.22752    -0.0111352
H -3.9169   -0.0134177  3.1484   -0.541307    0.00209564  0.606862 
H -1.59845   0.580441   2.77117  -0.523924   -0.302628   -0.618611 
H  2.22101  -1.27281    1.45362   0.045546   -0.349639    0.232359 
H  4.62784  -1.54889    0.952786  0.250194    0.129385    0.364457 
36
Energy=-232.296624863 Properties=species:S:1:pos:R:3:forces:R:3
C -0.446573   -5.33497  -0.520601   1.05918   -0.0556071   0.395323 
N  0.869703   -4.82204  -0.0514939 -1.19479   -1.11348    -0.725872 
C  1.95785    -5.72046   0.187044  -0.79904   -1.65893    -1.08153  
C  1.06675    -3.48091  -0.0101335  0.562813   1.84871    -0.374724 
C  1.34669    -2.7605   -1.1706     0.168199   0.90811     1.20789  
C  1.61619    -1.40393  -1.07554    0.0718815 -0.795541   -0.737238 
C  1.61809    -0.727396  0.128867  -1.10583    0.407639   -0.272809 
C  1.59402     0.723485 -0.127064   1.18348    1.28963     1.71168  
C  0.914728    1.7099    0.509322   0.089337  -1.47602     0.326436 
C  1.09418     3.12581   0.398384  -0.293474   1.5685     -1.24558  
C  2.37945     3.69338   0.443967  -1.30207    0.541071   -0.599724 
C  2.55565     5.02976   0.207209   0.107736   1.05791    -0.675196 
C  1.47833     5.87867  -0.138113   1.05548   -1.11004     1.09303  
N  1.68124     7.26357  -0.287671  -0.800536   1.26363    -1.11039  
O  0.698107    7.9843   -0.111072   0.591358  -0.441659    0.177172 
O  2.74353     7.68978  -0.709252   0.0258338 -0.429681    0.478565 
C  0.213421    5.34103  -0.136744  -0.857065  -1.23313    -0.0561328
C -0.00664976  3.98871   0.101985   0.69271   -0.546138    0.738158 
C  1.3574     -1.47425   1.30238    0.279194   1.961      -0.922202 
C  1.084      -2.79592   1.20163   -0.368778  -0.771195    0.465222 
H -0.355166   -6.39169  -0.776738   0.103925   0.154331   -0.375935 
H -0.982415   -4.77991  -1.31555    0.854766  -0.0674771   0.289345 
H -1.05785    -5.32214   0.356546  -0.90905    0.106678    0.595462 
H  1.62802    -6.54769  -0.506651   1.02026   -0.0577744   0.934982 
H  2.98607    -5.44743  -0.120194  -0.747266   0.523667    0.101798 
H  1.97978    -6.07608   1.22735    0.0973316 -0.0221908  -0.114779 
H  1.36211    -3.24557  -2.0946    -0.0204994 -0.60967    -1.18352  
H  1.82533    -0.835966 -1.97197   -0.0567657 -0.093533   -0.110626 
H  2.40069     1.08383  -0.790006  -0.587696  -0.340558    0.0287746
H  0.134753    1.52814   1.22656   -0.36604   -0.736429    0.0803032
H  3.21048     3.08022   0.593772   1.00171   -0.786341    0.365439 
H  3.54588     5.47105   0.158426  -0.0591396 -0.0893556   0.234399 
H -0.639636    5.89983  -0.431393  -0.396538   0.701374   -0.0286175
H -1.03135     3.57949   0.145489   0.760996   0.308747   -0.266397 
H  1.38119    -0.941199  2.23072   -0.163841   0.00559261  0.407642 
H  0.742262   -3.326     2.07454    0.302225  -0.211834    0.249644 
36
Energy=-232.413410403 Properties=species:S:1:pos:R:3:forces:R:3
C  5.13978  -1.263     -4.01572    0.495276  -0.377742     1.21386   
N  4.95232  -1.67048   -2.59642    0.488291   0.000279723 -2.26569   
C  5.93425  -2.46133   -1.92259    0.473522  -1.12017     -1.61784   
C  3.91037  -1.13089   -1.91646   -1.11518    1.27181      1.48284   
C  3.99591   0.148718  -1.36936   -1.29732   -0.910597     0.562892  
C  2.93739   0.634446  -0.617329   0.0655995  0.57352      0.149548  
C  1.79012  -0.0991153 -0.385079  -0.342687  -0.648273    -1.54329   
C  0.523051  0.477362   0.0539009 -0.595699   0.480998     2.06372   
C  0.245057  0.618484   1.37384    0.241477  -0.194431    -1.11493   
C -1.0114    1.0744     1.87838   -0.761378   0.866784     1.37507   
C -2.20533   1.035      1.13737    0.342864   0.334054     1.4488    
C -3.38096   1.46008    1.69432   -0.989287   0.135356     0.747599  
C -3.45833   1.90415    3.03498    0.790198  -0.346818    -1.71904   
N -4.67268   2.37424    3.56713   -1.28766    1.35115      0.822487  
O -5.20586   3.34394    3.02622    0.495853  -1.02499     -0.0132214 
O -5.09128   1.88495    4.60309    0.31735   -0.12355     -0.378478  
C -2.28738   1.99128    3.74935    1.11924   -0.668907     0.267188  
C -1.07269   1.57214    3.21733    0.0356864 -0.0803722   -1.10321   
C  1.72544  -1.40598   -0.924352  -0.420388   1.35659      0.773292  
C  2.7574   -1.87      -1.66696    0.337733  -0.755371    -0.765403  
H  5.52567  -0.245449  -4.09515   -0.353168   0.29554      0.00538724
H  4.29019  -1.41939   -4.70918    0.11687    0.114341     0.887196  
H  5.94704  -1.88362   -4.34186    0.48936   -0.496441    -0.596267  
H  6.20769  -3.16382   -2.76287    0.318971  -0.10939      1.21678   
H  6.87547  -1.96983   -1.60845   -0.423084   0.283771     0.00766097
H  5.52368  -3.02184   -1.07027   -0.0253688  0.301256    -0.403204  
H  4.85396   0.723692  -1.51926    1.0482     0.747806    -0.177083  
H  2.992     1.62958   -0.197046   0.0187835  0.112486    -0.074639  
H -0.284499  0.818401  -0.618121   0.953521  -0.473312    -0.0692124 
H  0.942258  0.382091   2.15733    0.437436  -0.141126    -0.139661  
H -2.20673   0.617806   0.180828  -0.0397863 -0.429406    -1.20474   
H -4.32515   1.36299    1.16826    0.202197   0.118528    -0.143871  
H -2.26841   2.2688     4.77375   -0.288767   0.451127     0.625383  
H -0.133215  1.69062    3.78541   -0.776734  -0.20193     -0.317244  
H  0.838773 -1.97053   -0.720316  -0.235801  -0.307399    -0.166572  
H  2.64236  -2.80099   -2.19589    0.163882  -0.38517      0.163902  
36
Energy=-232.167917619 Properties=species:S:1:pos:R:3:forces:R:3
C -1.81691   -1.981      4.43951   0.776225   0.636834  -0.242878 
N -0.92387   -0.798703   4.31699  -1.75376   -1.03029    1.93129  
C -0.66641   -0.0103431  5.4824   -1.55328   -0.638207   1.13623  
C -0.249462  -0.55765    3.16537   1.41975   -0.0180112 -1.34415  
C  0.93124   -1.23759    2.8693   -0.149351   1.23519   -0.956329 
C  1.63035   -0.908453   1.71828   0.201379  -0.612363   0.64739  
C  1.2044     0.0712453  0.842463 -0.461624  -1.02155   -1.36229  
C  1.78628   -0.0666931 -0.518504  0.519953   1.91407   -0.628989 
C  1.64615    0.880116  -1.47941  -0.691311   0.255928   0.731057 
C  2.2083     0.996655  -2.80089   1.00852   -2.20503   -1.32097  
C  3.05951    2.04384   -3.19454  -0.539544  -1.41597   -0.327042 
C  3.7375     1.97683   -4.38149   0.685094  -0.352903  -1.13872  
C  3.65452    0.848172  -5.22989  -1.21831    1.28751    1.04375  
N  4.27468    0.809797  -6.49233   2.11692   -0.133738  -1.09952  
O  5.15678   -0.0397564 -6.62404  -0.824069   0.245668   0.0329827
O  4.02532    1.63939   -7.35108  -0.339118  -0.300587   0.752184 
C  2.7872    -0.157294  -4.87516  -0.530348  -0.627977   1.00459  
C  2.07845   -0.124206  -3.67901  -0.0614927  0.92868    0.426011 
C  0.0181543  0.771701   1.1666    1.52861   -0.277228  -1.14351  
C -0.665631   0.437909   2.28587  -0.877542   0.11168    0.447411 
H -2.71526   -1.84531    3.8352   -0.278609   0.278509   0.222263 
H -2.07665   -2.29211    5.47048   0.264974   0.589951  -0.600802 
H -1.29864   -2.79192    3.97365   0.398848  -0.891134  -0.213015 
H -1.46629   -0.441023   6.15249   0.822775   1.14228    0.0407739
H  0.293645  -0.143136   6.01796  -0.0187297 -0.118038  -0.584077 
H -0.837604   1.06361    5.31957   0.0459366 -0.231286   0.0125114
H  1.28391   -1.97646    3.51662   0.441655  -0.960467   0.805204 
H  2.54233   -1.43742    1.47662  -0.0248539 -0.139732   0.0560864
H  2.5367    -0.842546  -0.753006 -0.666414   0.270815   0.578733 
H  0.995928   1.73116   -1.38584  -0.356547   0.299797   0.921177 
H  3.22616    2.84568   -2.54776   0.121053   1.0525     0.807748 
H  4.45947    2.7356    -4.66551  -0.25914    0.103297   0.0900414
H  2.70431   -1.05658   -5.433    -0.0189449 -0.396176  -0.72056  
H  1.3508    -0.916088  -3.4284    0.71703    0.49637   -0.13121  
H -0.289914   1.54156    0.489162 -0.395145   0.173636  -0.117472 
H -1.6392     0.867927   2.45016  -0.050582   0.347969   0.244123 
36
Energy=-232.471854338 Properties=species:S:1:pos:R:3:forces:R:3
C -0.985991   0.839698  -5.34608   0.439813   -0.376266    0.594334 
N -0.083413  -0.154021  -4.70711  -2.34944     0.425587   -3.2276   
C  0.519529  -1.09712   -5.59506   1.66986    -0.315786    0.929343 
C  0.192655  -0.0765706 -3.38161   0.769452    0.146792    1.47704  
C  1.15693    0.807779  -2.89981  -0.54488    -0.974852    1.10192  
C  1.46304    0.803019  -1.54769   0.428225    0.499206   -0.120743 
C  0.848267  -0.0457053 -0.647686 -1.01229    -0.341006   -0.37195  
C  0.993031   0.0379103  0.777276  1.13922     0.00365872  2.09857  
C  2.07751    0.471676   1.46661  -0.361886    0.149328   -1.55674  
C  2.37004    0.428922   2.87189  -0.429499   -1.34216     2.05159  
C  1.83234    1.37342    3.76347   0.653764   -1.43796     0.058029 
C  1.96841    1.20648    5.115    -0.180926   -0.538287    1.24766  
C  2.60139    0.0700505  5.67034  -0.189875    1.58324    -1.11573  
N  2.79401   -0.0255858  7.0614    0.334935   -1.43125     1.39327  
O  3.86892   -0.490951   7.44243  -0.593819    0.518988   -0.431726 
O  1.87191    0.212619   7.82353   0.178385    0.468957   -0.492197 
C  3.1718    -0.832345   4.80469   0.119778   -0.429432   -1.21718  
C  3.05779   -0.695781   3.42535  -0.155661    1.07777    -0.544515 
C -0.110502  -0.95604   -1.1526    0.863624    0.823004    0.977917 
C -0.412933  -0.938627  -2.47167  -0.819979   -0.302636   -0.665096 
H -1.87998    1.00481   -4.74264  -0.212257   -0.374251   -0.104636 
H -1.25286    0.639724  -6.40246   0.244296   -0.343153    0.86082  
H -0.461712   1.77091   -5.31154   0.380989    1.02       -0.267937 
H  1.4579    -1.35686   -5.0238   -0.40774    -0.150966   -1.02655  
H  0.0201841 -2.05773   -5.82754  -0.360064    0.458157    0.247326 
H  0.770593  -0.589215  -6.53749   0.0869457  -0.281213    0.226422 
H  1.64585    1.45481   -3.55678   0.611337    0.841857   -0.796333 
H  2.20332    1.49219   -1.16437  -0.00190513  0.107885   -0.0760402
H  0.186925  -0.371527   1.41179   0.358115    0.0304303  -0.581418 
H  2.92664    0.942607   1.00507   0.194304   -0.033062   -0.927194 
H  1.26955    2.171      3.39447  -0.590025    1.06544    -0.519431 
H  1.49241    1.88019    5.82013   0.156568    0.112274   -0.159882 
H  3.62174   -1.733      5.14107   0.436515   -0.402273    0.544793 
H  3.55991   -1.40272    2.74164  -0.572869    0.379971    0.548545 
H -0.56497   -1.62121   -0.447242 -0.344113   -0.2365      0.0405636
H -1.24396   -1.5259    -2.82417   0.061104   -0.401508   -0.195259 
36
Energy=-232.178812228 Properties=species:S:1:pos:R:3:forces:R:3
C  2.08137    4.54983   -3.39937   0.337045   -0.962458   0.2553   
N  2.84713    3.28289   -3.25468  -0.784174    3.81192   -2.14829  
C  4.12988    3.27745   -3.88116   0.476235   -1.87042   -0.0999899
C  2.40119    2.30634   -2.42605   0.135893   -1.1202     1.4378   
C  2.58984    2.39337   -1.04733  -0.513281   -1.33771   -0.488537 
C  2.18663    1.33937   -0.242073  0.159803    0.811817   0.200263 
C  1.59919    0.196644  -0.749411 -0.581826    1.19521   -0.600981 
C  1.14041   -0.701272   0.282325 -0.753992   -2.49359    0.688835 
C  0.114274  -0.717717   1.16901   0.634681    1.61046   -0.179995 
C -0.126696  -1.65258    2.24181   0.784008   -2.54238   -0.81046  
C -0.832891  -1.45637    3.44135   0.548065   -0.867725  -1.29221  
C -1.10698   -2.51431    4.26516  -0.584518   -1.34919    0.435992 
C -0.743251  -3.83948    3.93029   0.76517     1.65897   -0.237807 
N -0.956488  -4.92878    4.79407  -1.40426    -0.963115   1.69752  
O -2.1313    -5.23407    5.00333   0.738504    0.240104  -0.286449 
O -0.0236737 -5.46766    5.36618  -0.132575    0.414544  -0.790268 
C -0.0104301 -4.03213    2.78359   0.43219     0.514518  -1.23913  
C  0.290675  -2.9823     1.92255  -0.0187646   0.556601   0.84889  
C  1.43597    0.109207  -2.15248  -0.179709   -0.847944   2.00011  
C  1.8214     1.14628   -2.932    -0.128873    0.549912  -0.923764 
H  1.96547    4.78097   -4.45944   0.397785    0.169132  -0.0244295
H  2.44122    5.43466   -2.83835   0.244614   -0.491041  -0.253904 
H  1.09121    4.32872   -3.06188  -0.725419   -0.013177   0.445685 
H  4.26421    2.18384   -4.12673   0.589565    0.888545   0.130167 
H  4.26267    3.82904   -4.8321   -0.648243   -0.0620405  0.636788 
H  4.89769    3.60893   -3.16717   0.241184   -0.0660737 -0.226494 
H  3.03971    3.24005   -0.634938  0.542902    1.07012    0.533886 
H  2.32107    1.40282    0.829286  0.00720141  0.109467   0.031003 
H  1.74864   -1.62327    0.276186 -0.0133933   0.369485   0.201771 
H -0.60165    0.0785224  1.26538   0.060294    0.751598  -0.486669 
H -1.20733   -0.510022   3.67212  -0.346663    1.26204    0.36924  
H -1.71903   -2.39719    5.1536    0.215895    0.19066   -0.0277263
H  0.258602  -4.99957    2.43941   0.234656   -0.778282   0.145928 
H  0.919116  -3.14358    1.02902  -0.774136   -0.106033   0.684765 
H  0.997152  -0.790037  -2.53369  -0.234383   -0.154245  -0.335426 
H  1.56128    1.13831   -3.977     0.278521   -0.149492  -0.291405 
36
Energy=-232.57638437 Properties=species:S:1:pos:R:3:forces:R:3
C  5.21105  -1.07329    3.79927    0.455949    0.0980157  -0.981053 
N  5.39324  -0.698875   2.37039    0.898775   -0.164403    3.52409  
C  6.72417  -0.670391   1.85164   -0.390697   -0.438834   -1.67608  
C  4.28168  -0.498637   1.61973   -1.20007    -0.0531299  -1.40202  
C  3.58126  -1.57342    1.07357   -0.47459     1.28097    -0.526418 
C  2.49432  -1.32349    0.250138   0.62581    -0.861571    0.280397 
C  2.06921  -0.0449987 -0.05489   -1.24056    -0.121799    0.640457 
C  0.698333 -0.0924041 -0.607518   0.367738    1.35447    -1.27837  
C -0.253998  0.872378  -0.566391   0.82942    -0.518239    0.274097 
C -1.47695   0.812901  -1.30279   -1.13656     0.839439   -0.456701 
C -2.05022  -0.383912  -1.76661   -0.517657    1.38788    -0.0455231
C -3.24087  -0.366144  -2.44118   -1.11748     0.125358   -0.29798  
C -3.96342   0.830667  -2.65587    1.32702    -1.08543     0.224337 
N -5.16607   0.828599  -3.3853    -0.999266    0.241485   -1.44023  
O -5.19036   0.230413  -4.46176    0.209463    0.0335736   1.00739  
O -6.09989   1.50384   -2.98547    0.356063   -0.145384    0.203202 
C -3.38582   2.00937   -2.24833    0.752352    0.59707     1.07487  
C -2.17596   2.03276   -1.56283    0.560203   -0.8353     -0.103113 
C  2.80333   1.03782    0.484981  -1.69214    -0.630992   -1.04868  
C  3.85655   0.787077   1.29713    0.535046    0.436114    0.629587 
H  4.68081  -2.02085    3.90693   -0.466225    0.153513   -0.108678 
H  4.78721  -0.303651   4.47393   -0.031536   -0.208566   -0.685506 
H  6.20703  -1.28304    4.12676    0.646344   -0.00440939  0.5674   
H  6.5289   -0.845239   0.753629   0.820179    0.00783539  0.742895 
H  7.33858   0.248556   1.9165    -0.517508   -0.0462946   0.384792 
H  7.29178  -1.50907    2.28015    0.00815706  0.218927   -0.302382 
H  3.88409  -2.55111    1.27783    0.36543    -1.24396     0.279682 
H  1.94002  -2.15172   -0.170221   0.065901   -0.120964    0.109065 
H  0.48922  -0.905032  -1.32583    0.343299    0.2514      0.696008 
H -0.179607  1.75636    0.0409577  0.438079    0.14705     0.155692 
H -1.5986   -1.29638   -1.53755    0.564104   -1.13036     0.200848 
H -3.73887  -1.28403   -2.73636    0.250128    0.0264283  -0.0742723
H -3.88513   2.94252   -2.33003   -0.506303    0.504285   -0.413803 
H -1.70115   2.98936   -1.28208   -0.492542   -0.696958   -0.10758  
H  2.47467   2.0231     0.224743   0.00288459  0.409208    0.136949 
H  4.31773   1.60687    1.82155    0.360789    0.193562   -0.183366 
36
Energy=-233.379426741 Properties=species:S:1:pos:R:3:forces:R:3
C -4.1803    1.63081   -1.02212   -0.263134  -0.950015    0.0248645
N -3.1817    2.25545   -0.212641  -1.92023    1.20552     0.0433712
C -3.56654   3.35105    0.646166   0.15017   -0.0435687  -0.0433801
C -1.91178   1.7708    -0.175915   1.73794   -0.446123   -0.343943 
C -1.61714   0.500899   0.344067   0.341375   0.125233    0.0761732
C -0.342371 -0.0334229  0.295898  -0.0177977  0.682335    0.0246326
C  0.745141  0.695318  -0.234255  -0.284926  -0.208131    0.266693 
C  2.1078    0.199701  -0.290119  -0.409273  -0.850589    0.286384 
C  2.4606   -1.06807    0.0949063 -0.0726442  1.11899    -0.351901 
C  3.79584  -1.60689    0.144201   0.166648   0.316879   -0.0554734
C  4.93209  -0.895784  -0.291643  -0.280482   0.0763928  -0.0262492
C  6.1976   -1.41136   -0.147262  -0.554764   0.00426815 -0.214597 
C  6.36829  -2.67851    0.376399  -0.719993  -0.264096    0.15408  
N  7.67405  -3.20943    0.430904   0.277677  -0.766312    0.457001 
O  8.59286  -2.55431   -0.0292725 -0.0891139 -0.140011    0.074438 
O  7.80193  -4.31432    0.950274   0.145387   0.400668   -0.251589 
C  5.24691  -3.41978    0.799541   1.14686   -0.0886521   0.0980275
C  4.0008   -2.87938    0.70081    0.0687777  0.235705   -0.249148 
C  0.449961  1.98128   -0.706764  -0.292962  -0.180896   -0.2434   
C -0.827946  2.49275   -0.724787  -0.461276  -0.0216921  -0.28822  
H -4.01236   1.83875   -2.07644    0.0550863  0.121758   -0.349423 
H -5.22088   1.90908   -0.799764   0.545485   0.108869    0.274896 
H -4.08796   0.547761  -0.888423  -0.234428  -0.139978   -0.153487 
H -2.8       4.09403    0.62867    0.472535   0.929454   -0.336339 
H -4.54716   3.80156    0.447572   0.414478  -0.342196   -0.334882 
H -3.55291   3.01824    1.66719   -0.355481  -0.397719    0.90471  
H -2.38063  -0.0447259  0.876307  -0.178766  -0.095731   -0.212542 
H -0.198639 -0.987436   0.759206   0.138009  -0.295634    0.0126128
H  2.80111   0.936931  -0.679313   0.158602  -0.31704     0.15021  
H  1.67228  -1.72506    0.445986   0.200652   0.0426075  -0.0497711
H  4.81058   0.0627586 -0.772451  -0.0191562  0.0269325   0.116689 
H  7.07009  -0.897518  -0.47089    0.380611   0.450651   -0.212345 
H  5.42462  -4.39827    1.2283    -0.0946358  0.0555054  -0.0980262
H  3.17271  -3.46322    1.02161   -0.566219  -0.219432    0.208042 
H  1.2036    2.57415   -1.18146    0.477354   0.0996361  -0.075785 
H -1.00308   3.39901   -1.32044   -0.0623693 -0.23359     0.717674 
36
Energy=-232.476643321 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7787   -1.55165   -0.598132  0.547165  -0.695033   0.598806 
N  5.51113  -2.21229   -0.627385  0.18024   -0.611422   0.191525 
C  5.37996  -3.65072   -0.703713  0.563266   0.263463  -0.796875 
C  4.37375  -1.48593   -0.460891 -1.89888    1.55621   -0.162821 
C  4.07752  -0.838262   0.748499 -0.268156  -0.237267  -0.323825 
C  2.97057  -0.0214098  0.89082  -0.805273  -0.211874  -0.611776 
C  2.04763   0.16309   -0.162254  0.831168  -1.42518    0.051054 
C  0.792701  0.905277  -0.163674 -1.86127    0.186841   1.6445   
C -0.345438  0.504125   0.487232  2.07567   -0.440981  -0.621218 
C -1.66064   1.10092    0.595944 -0.445652   1.59827   -0.389295 
C -2.20005   1.5927     1.80171   0.672714  -0.592757  -0.33585  
C -3.34539   2.35176    1.81604  -0.271084  -0.448539  -0.33928  
C -4.02627   2.59149    0.637934  0.879717  -0.88048   -0.695178 
N -5.24747   3.29525    0.695945 -1.08885    1.28949   -0.361264 
O -6.19792   2.7805     1.25883   0.562845   0.137665  -0.146287 
O -5.26885   4.40602    0.173821 -0.0532238 -0.77508    0.243949 
C -3.52026   2.0924    -0.578978 -1.18147    0.955977   0.550805 
C -2.35633   1.38549   -0.589843  0.25695   -0.129763   0.549337 
C  2.32627  -0.526311  -1.35019   0.446631   0.340694   0.146565 
C  3.46145  -1.28591   -1.52148   0.807838   0.0814361 -0.0479473
H  6.7705   -0.69585    0.073121 -0.178516   0.124231   0.0676593
H  7.1728   -1.20132   -1.56334  -0.357232  -0.183389  -0.142472 
H  7.49137  -2.27555   -0.188898  0.279073   0.147817  -0.059973 
H  6.25495  -4.07903   -0.266828  0.540489  -0.489892   0.834222 
H  4.47542  -4.12919   -0.307623  0.210751   0.783318   0.143191 
H  5.47389  -3.92029   -1.73906  -0.307727  -0.538812  -0.996745 
H  4.67522  -1.04649    1.62217   0.247307   0.166     -0.0546469
H  2.79569   0.393461   1.86177  -0.217688   0.380555   0.216398 
H  0.91352   1.86669   -0.650237 -0.572634   0.0580157 -0.0158113
H -0.338143 -0.473069   0.957747  0.427276  -0.0871324  0.177056 
H -1.72256   1.3504     2.73875   0.185908   0.102661  -0.0252233
H -3.7747    2.73114    2.71147  -0.0335535  0.127348   0.641191 
H -4.06908   2.3238    -1.48347   0.0881298 -0.139046   0.0195847
H -2.00134   1.01568   -1.52083   0.374548  -0.201061  -0.459356 
H  1.71242  -0.391015  -2.21603  -0.479471   0.111428  -0.166393 
H  3.71644  -1.59304   -2.54493  -0.157008  -0.323709   0.676397 
36
Energy=-232.479475359 Properties=species:S:1:pos:R:3:forces:R:3
C  5.56689  -1.98134    3.32772   -0.0141851  -0.281789  -0.131086   
N  5.00156  -0.710026   3.00012    0.756192    0.566406   0.118441   
C  5.62628   0.527244   3.41368   -0.0329198  -0.455344   0.768282   
C  3.9395   -0.624417   2.15534   -1.9982     -0.140651  -1.20853    
C  4.02765  -1.01682    0.810687  -0.214605    0.342762   0.214812   
C  2.92609  -1.02102   -0.0256134 -0.790397    0.637283   0.240382   
C  1.6599   -0.579005   0.417341   1.39901     0.603469   0.704366   
C  0.416586 -0.428497  -0.33077   -0.213028    0.946142  -2.12076    
C  0.139684  0.605719  -1.18732    0.758914   -1.54395    2.82654    
C -1.11056   0.810009  -1.8855    -1.07137     0.0736455 -1.03246    
C -2.27921   1.44429   -1.41792    1.14567    -0.350879   0.338195   
C -3.36075   1.64791   -2.24072    0.0391152  -0.460023  -0.333387   
C -3.33864   1.16932   -3.53666    1.37374    -0.677825   0.313599   
N -4.49671   1.31045   -4.32972   -1.12366     0.615319  -1.34236    
O -5.40996   0.516024  -4.18822    0.540484    0.339545   0.0707354  
O -4.51143   2.25097   -5.11845    0.0103741  -0.700775   0.516962   
C -2.19065   0.511853  -4.02235   -1.4503      0.595086  -0.553204   
C -1.10385   0.361037  -3.2157    -0.207747    0.202527   0.558607   
C  1.59292  -0.143467   1.74772    0.242931   -0.516614  -0.0183291  
C  2.66845  -0.20088    2.605      0.499455   -0.529515   0.407247   
H  5.68527  -2.07123    4.40519    0.0508954   0.0399743  0.30048    
H  6.54083  -2.21813    2.87489    0.00797493  0.251708  -0.151322   
H  4.8564   -2.75421    3.01585    0.132477    0.128831  -0.000598732
H  6.67623   0.350396   3.49276    1.03359     0.060861  -0.395641   
H  5.42984   1.44436    2.84419   -0.171304   -0.744025  -0.240351   
H  5.33585   0.699001   4.43328   -0.428973    0.583921   0.901081   
H  4.99371  -1.2394     0.385153   0.0468143  -0.28509    0.121925   
H  3.09447  -1.28903   -1.048     -0.22925    -0.187345  -0.387686   
H -0.208415 -1.30591   -0.207582  -0.48097     0.332642  -0.202631   
H  0.854641  1.41951   -1.24137    0.0237498  -0.087628  -0.0889258  
H -2.3418    1.75608   -0.386605   0.133681    0.0992112  0.0159073  
H -4.25477   2.11979   -1.91196   -0.38422     0.321131   0.430873   
H -2.20294   0.1745    -5.05138    0.0921734  -0.0859824  0.119964   
H -0.254244 -0.144265  -3.60601    0.570792   -0.214824  -0.104706   
H  0.65829   0.14699    2.18004   -0.464422    0.196424  -0.102478   
H  2.47033  -0.0649427  3.67694    0.417515    0.325368  -0.553944   
36
Energy=-233.090906676 Properties=species:S:1:pos:R:3:forces:R:3
C  4.87452   -4.40042   0.0456608  0.415519   -0.594469   -0.90786    
N  5.04979   -3.00006  -0.183091   1.0945     -0.382846   -0.243331   
C  6.29094   -2.47845  -0.709627  -0.13682    -0.0846575   0.773111   
C  3.99256   -2.15917  -0.0278021 -1.7182      1.36058     0.63485    
C  2.86834   -2.21825  -0.865948   0.104838    0.382752    0.133683   
C  1.7521    -1.43014  -0.652083   0.409411    0.645036    0.251995   
C  1.70539   -0.482937  0.394546   0.581354   -0.323933   -0.573661   
C  0.618566   0.444638  0.657396  -1.12704     0.339861   -1.18292    
C -0.178496   0.954434 -0.334956   0.963817   -0.411203   -0.0838961  
C -1.23132    1.95199  -0.316451  -0.437533   -0.195149    1.34096    
C -2.41821    1.89865  -1.07484    0.70696    -0.268608   -0.130876   
C -3.46668    2.75054  -0.823502   0.551391    0.0777899  -0.147398   
C -3.343      3.72544   0.147727   0.992759   -0.0103124   0.592035   
N -4.39866    4.64223   0.335562  -0.757927    0.240816   -0.195155   
O -4.35185    5.42839   1.26558    0.0480712  -0.176897   -0.204501   
O -5.31561    4.58462  -0.478541   0.220728    0.250778    0.480498   
C -2.15814    3.81466   0.905468  -1.0782      0.54897    -0.000255976
C -1.14453    2.93237   0.684733  -0.247061   -0.00857767 -0.229188   
C  2.85168   -0.397389  1.1963    -0.237769   -0.552027    0.162633   
C  3.93878   -1.22573   1.03189    0.178608   -0.639478    0.0664722  
H  3.87508   -4.73041  -0.228691  -0.191952    0.0709037  -0.0100742  
H  5.06384   -4.75911   1.068      0.0796262   0.440739    0.0575881  
H  5.57696   -4.90954  -0.622747  -0.0652943  -0.275034    0.127534   
H  7.08048   -3.03459  -0.254365   0.79486    -0.695268   -0.0303746  
H  6.42188   -2.44035  -1.79839   -0.401166   -0.281455    0.0360615  
H  6.44125   -1.48872  -0.320687  -0.175398    0.794754    0.00119487 
H  2.90079   -2.82859  -1.75496   -0.0348434  -0.28909     0.116299   
H  0.960523  -1.50594  -1.3684    -0.459811    0.0080567  -0.0185557  
H  0.473912   0.631021  1.71569   -0.167684    0.385181   -0.201026   
H  0.0516789  0.676678 -1.3578     0.128504   -0.41989     0.0163773  
H -2.50176    1.19348  -1.88754    0.00454369 -0.186018    0.0895243  
H -4.37043    2.73358  -1.38294   -0.439495   -0.20615    -0.389113   
H -2.11025    4.57552   1.67466    0.0824488  -0.0301563  -0.100014   
H -0.260083   3.02687   1.26639    0.524719   -0.110051    0.282925   
H  2.87399    0.248974  2.04865   -0.177134    0.422496    0.226911   
H  4.6834    -1.25145   1.83915   -0.0293156   0.172556   -0.742453   
36
Energy=-232.952150559 Properties=species:S:1:pos:R:3:forces:R:3
C  3.0684     2.88749   -4.7253    0.373619   -0.0128655  0.0866533 
N  1.88791    2.16989   -4.35839  -0.76123     0.51694   -0.623605  
C  0.75101    2.06746   -5.24603   0.496533    0.828585  -0.261944  
C  1.84417    1.45871   -3.20027   0.00497039 -0.777051   1.95508   
C  2.67698    0.351071  -2.978    -0.397239   -0.0193785  0.234485  
C  2.70283   -0.315436  -1.76641  -0.578326    0.0637508  0.676286  
C  1.85086    0.0527208 -0.701788 -1.34223     0.747746  -0.146573  
C  1.67995   -0.47718    0.654551  0.157325   -1.38174   -0.0382923 
C  0.527352  -0.652539   1.37617   1.10523     0.517753  -1.51022   
C  0.364775  -1.24658    2.67981   0.842027   -0.25306    0.626808  
C  1.09595   -2.38303    3.08052  -0.00585533  0.357911  -0.359302  
C  1.03048   -2.85845    4.36811  -0.261228    0.132489  -0.166858  
C  0.185676  -2.257      5.28111  -0.638376    0.87647   -0.500722  
N  0.0668278 -2.81304    6.57218   0.430878   -0.377854   0.851498  
O -1.00847   -2.77169    7.14418   0.256044    0.157105  -0.214199  
O  1.0816    -3.32233    7.0388   -0.55054     0.118285  -0.130028  
C -0.573284  -1.13243    4.89987   0.167171   -0.769007   0.97885   
C -0.462227  -0.6366     3.63639   0.0676663  -0.335182  -0.44224   
C  0.988591   1.12926   -0.950083  0.238991    0.463153  -0.724649  
C  1.00561    1.84033   -2.12867   0.281349    0.47742   -0.306912  
H  2.81961    3.91819   -4.96777  -0.116317    0.254348  -0.102436  
H  3.64391    2.48628   -5.57236  -0.192741   -0.232695   0.00126525
H  3.73032    2.91221   -3.85315  -0.068777   -0.0549805 -0.154999  
H  0.85592    1.1966    -5.85473  -0.238836   -1.16914   -0.322454  
H -0.255167   2.11705   -4.81111   0.545834   -0.0958525  0.350216  
H  0.84745    2.86765   -5.95584  -0.190998    0.79304   -0.328953  
H  3.25216   -0.0530177 -3.7964    0.211389    0.19952    0.00121647
H  3.33238   -1.17848   -1.70107   0.251602   -0.285381   0.297756  
H  2.65656   -0.832049   0.964309 -0.219463   -0.327626   0.801638  
H -0.395439  -0.273621   0.950463  0.0456167   0.0968413 -0.0571631 
H  1.7018    -2.91015    2.35954   0.064363    0.125029  -0.0535255 
H  1.56841   -3.71522    4.6946    0.404639   -0.493306   0.0167639 
H -1.20375   -0.673957   5.65165  -0.0151089  -0.0148601 -0.145609  
H -1.05103    0.208472   3.37434  -0.219573    0.559305  -0.264843  
H  0.356728   1.51163   -0.175915 -0.154908   -0.0414823  0.360067  
H  0.472577   2.80066   -2.14926   0.00649326 -0.644229  -0.38305   
36
Energy=-232.818619193 Properties=species:S:1:pos:R:3:forces:R:3
C  3.94264    -4.78834  -1.78496    0.327118   -0.43886    -0.866596 
N  4.22557    -3.38683  -1.77939    0.861433   -0.713962   -0.777505 
C  5.40397    -2.87495  -2.44048   -0.120007    0.0740282   0.518765 
C  3.3148     -2.52646  -1.25102   -1.43668     1.32273     1.22321  
C  2.05036    -2.337    -1.82996    0.318244    0.290074    0.211458 
C  1.08765    -1.53619  -1.24282    0.337279    0.744458    0.586684 
C  1.34575    -0.822391 -0.0517285  1.20102    -0.303882   -0.998993 
C  0.496297    0.128191  0.656596  -1.3417      1.48178    -0.700713 
C  0.25011     1.41154   0.241435   1.16455    -0.736164   -0.111719 
C -0.505131    2.49106   0.850343  -0.939574   -0.779539    0.620665 
C -1.01878     3.62724   0.193105   0.653367   -0.617178   -0.193524 
C -1.91809     4.46424   0.808613   0.327831   -0.176134    0.211619 
C -2.28564     4.23364   2.12038    0.59975    -0.929631    0.452514 
N -3.1418      5.15288   2.76237   -0.879076    0.604183    0.0190835
O -3.01116     5.35812   3.95651    0.00128075 -0.231453   -0.326377 
O -3.97657     5.70427   2.05102    0.395916   -0.125211    0.432709 
C -1.76945     3.1169    2.80776   -0.714148    0.988605    0.286369 
C -0.919297    2.26361   2.17238   -0.0822407   0.406284   -0.104593 
C  2.62754    -0.980035  0.492585  -0.263936   -0.505514   -0.0305747
C  3.56704    -1.8283   -0.0484779  0.147123   -0.82149    -0.138022 
H  2.93273    -4.99097  -2.13434   -0.276659   -0.0168319  -0.0222568
H  4.06813    -5.323    -0.832042   0.125853    0.420952    0.106916 
H  4.63056    -5.23381  -2.5114    -0.0956044  -0.194581    0.128644 
H  6.23828    -3.06716  -1.8026     1.16973    -0.534285    0.245411 
H  5.60556    -3.22944  -3.45917   -0.368994   -0.228915    0.238547 
H  5.36284    -1.80199  -2.46265   -0.395089    0.607169   -0.236729 
H  1.84498    -2.75316  -2.80388   -0.051874   -0.278277    0.0713966
H  0.169347   -1.41035  -1.77792   -0.466799    0.107855    0.0766176
H -0.00420521 -0.352815  1.48954   -0.114265    0.437639    0.183966 
H  0.7973      1.77494  -0.621627   0.0305297  -0.372537   -0.292903 
H -0.683536    3.8643   -0.804969  -0.0453733  -0.134066   -0.110093 
H -2.31728     5.32913   0.336783  -0.142597    0.41864    -0.454863 
H -2.10193     2.95636   3.82586    0.121424   -0.00133545 -0.0497321
H -0.540444    1.43322   2.71684    0.201253   -0.488658    0.165695 
H  2.88314    -0.524873  1.42655   -0.0895747   0.403427    0.31268  
H  4.44616    -2.06874   0.564812  -0.15951     0.320682   -0.677753 
36
Energy=-232.828299216 Properties=species:S:1:pos:R:3:forces:R:3
C  0.425431  -2.38677   -5.14527  -0.0230408  0.0101864   -1.00216    
N  1.30257   -1.35187   -4.69351   0.706042  -0.405526    -0.775469   
C  2.3419    -0.788547  -5.52531  -0.340341  -0.786973    -0.238052   
C  1.11637   -0.81917   -3.45638  -0.141271   0.423231     2.16725    
C -0.0344922 -0.0849559 -3.13037   0.403498   0.150324     0.238292   
C -0.271222   0.376246  -1.84814   0.593929   0.147066     0.629091   
C  0.66175    0.176755  -0.806711  1.52273   -0.699496     0.214439   
C  0.630594   0.51371    0.621076 -0.516686   0.985701    -0.0572382  
C  1.61496    0.453918   1.57365  -0.752842  -0.0925379   -1.65304    
C  1.54675    0.837861   2.96172  -0.90354    0.301974     0.435563   
C  0.842783   1.98229    3.38766   0.0511245 -0.300984    -0.416021   
C  0.673805   2.26277    4.72218   0.500185  -0.0227977   -0.1021     
C  1.25506    1.44837    5.67502   0.448675  -0.953111    -0.610187   
N  1.13331    1.79766    7.03639   0.0199448  0.592753     0.948609   
O  0.864648   0.934825   7.85401   0.214902   0.12968     -0.305553   
O  1.31195    2.98094    7.3099   -0.226699  -0.60263     -0.0896359  
C  1.98296    0.309776   5.27526  -0.585252   0.519365     1.1113     
C  2.10078    0.0109801  3.95185   0.0621861  0.428404    -0.435807   
C  1.82995   -0.51536   -1.15368  -0.0973956 -0.565041    -0.93408    
C  2.04119   -1.03656   -2.41014  -0.0777118 -0.443744    -0.302309   
H -0.610898  -2.05653   -5.14748  -0.302627   0.0863564    0.073517   
H  0.458889  -3.34198   -4.60109   0.33405    0.29643      0.198837   
H  0.702851  -2.58498   -6.18601  -0.178593  -0.211175     0.094552   
H  2.21125    0.268206  -5.60359   0.138127   0.999056     0.385775   
H  3.38134   -1.03257   -5.27228  -0.215916  -0.04843      0.297298   
H  2.15414   -1.12697   -6.52713   0.133167  -0.462563    -0.619373   
H -0.716496   0.207931  -3.9133   -0.140062  -0.240572    -0.0286649  
H -1.15041    0.968405  -1.70041  -0.353819   0.138895     0.319818   
H -0.356512   0.931086   0.785625  0.0336619  0.123441     0.989176   
H  2.57218    0.0352058  1.28252  -0.0706436 -0.062597     0.11219    
H  0.447716   2.66983    2.65557  -0.0959041 -0.128264    -0.0876483  
H  0.150895   3.12065    5.06951  -0.349682   0.53871      0.000554767
H  2.4011    -0.317307   6.05294   0.0416729  0.0185415   -0.141028   
H  2.66061   -0.850123   3.67872   0.257347  -0.517064    -0.298445   
H  2.55795   -0.763654  -0.409937  0.124749  -0.000110418  0.188046   
H  2.86179   -1.7572    -2.52882  -0.213966   0.653501    -0.307494   
36
Energy=-232.74094968 Properties=species:S:1:pos:R:3:forces:R:3
C  7.01984  -0.115483  -0.345033   0.913157   0.398736    0.111604 
N  6.03706   0.814756   0.117221  -0.264713   0.151671    0.715074 
C  6.35795   2.133      0.617808   0.921313  -0.723993    0.107653 
C  4.72065   0.500659  -0.0145214 -2.21171   -0.785104    0.0249215
C  4.11641   0.349118  -1.27221   -0.152783   0.161644    0.397523 
C  2.80345  -0.0632155 -1.40996   -0.659354   0.0650241   0.780573 
C  1.98244  -0.304098  -0.286247   1.09747    1.14798     0.371126 
C  0.570055 -0.668795  -0.202281  -1.47701    0.877018   -0.878944 
C -0.478089  0.203705  -0.060504   2.61395   -1.68453     0.552563 
C -1.86695  -0.17846    0.0432214 -1.12549   -0.154731   -0.0384336
C -2.45752  -0.981263   1.03993    0.836285   0.221929   -0.318662 
C -3.81222  -1.21005    1.06468    0.233873   0.0261405  -0.346063 
C -4.61412  -0.700488   0.0615225  0.656315   0.627718   -0.800428 
N -5.98913  -1.01598    0.057475  -0.790508  -0.272993    0.455174 
O -6.65811  -0.767096  -0.93029    0.239003  -0.0167362   0.254104 
O -6.42654  -1.54096    1.07725   -0.064094   0.220475   -0.585011 
C -4.04546   0.0871998 -0.959358  -1.18095   -0.364187    0.369866 
C -2.7097    0.352024  -0.946436   0.0722152 -0.210742    0.377331 
C  2.58066  -0.103207   0.965104   0.423608  -0.204684   -0.256712 
C  3.9057    0.240487   1.11034    0.69907   -0.301594   -0.0948196
H  7.51652   0.262618  -1.23575    0.270873   0.0370857  -0.428554 
H  6.68607  -1.13879   -0.571109  -0.466232   0.631572    0.299241 
H  7.77647  -0.1773     0.44432    0.222519  -0.235164   -0.029561 
H  6.49279   2.79649   -0.207737  -0.34017    0.919015   -0.794618 
H  5.69953   2.58205    1.37203   -0.156636  -0.622174   -0.406688 
H  7.34567   2.06657    1.03425    0.652007  -0.0316125   0.690904 
H  4.65558   0.644021  -2.1589     0.181458  -0.240683   -0.0229425
H  2.4102   -0.10526   -2.40446   -0.340619  -0.215341   -0.26653  
H  0.46172  -1.72987   -0.397302  -0.657146   0.00805086  0.127081 
H -0.243355  1.24908    0.108127  -0.0822191 -0.0374227  -0.25894  
H -1.83525  -1.44947    1.78713    0.0957091  0.127879    0.0546508
H -4.28169  -1.81435    1.80254   -0.0799465 -0.338778    0.520284 
H -4.71128   0.4896    -1.71276    0.12216   -0.0702614  -0.0148112
H -2.30675   0.943481  -1.73214    0.368781   0.384384   -0.348779 
H  2.04782  -0.324656   1.86612   -0.461598  -0.0290024   0.207477 
H  4.34703   0.146811   2.11196   -0.108603   0.533414   -0.526654 
36
Energy=-232.819134248 Properties=species:S:1:pos:R:3:forces:R:3
C  4.38149    1.5451     -4.41352    0.997194    0.490879   -0.301027 
N  4.77388    0.745856   -3.29467    0.351925   -0.723814   -0.109459 
C  6.14196    0.356995   -3.03211   -0.0596163   0.00824052 -1.12589  
C  3.84156    0.408274   -2.36421   -1.79424    -0.760719    1.22479  
C  3.22025    1.3708     -1.55344    0.0071505  -0.334707    0.251793 
C  2.20429    1.04334    -0.673978   0.336737   -0.602672   -0.0741526
C  1.77258   -0.291018   -0.506906   0.276587    0.520967   -0.336995 
C  0.71694   -0.692732    0.404255  -0.404865    1.16737     0.502946 
C -0.147771   0.190387    0.997836   2.03739    -1.3228     -0.565836 
C -1.08824   -0.146427    2.03983   -0.91398    -0.145338    0.570169 
C -0.800462  -0.796061    3.25715    0.441875    0.187825   -0.973318 
C -1.7731    -1.00154     4.20579   -0.401817   -0.00990788 -0.314722 
C -3.07697   -0.625036    3.94658    0.477737    0.680488   -1.27922  
N -4.06792   -0.915899    4.90755   -1.42317    -0.633541    0.861396 
O -4.29176   -0.108959    5.79293    0.213648   -0.315444   -0.449771 
O -4.64937   -1.99001     4.78472    0.42768     0.787606    0.0829493
C -3.39583    0.00657647  2.72781   -0.672732   -0.378404    1.37624  
C -2.41528    0.253197    1.81551    0.455964   -0.170688    0.272817 
C  2.43236   -1.25144    -1.28561   -0.165699    0.27212    -0.217977 
C  3.39642   -0.924352   -2.2122     0.0448427   0.271716   -0.52701  
H  4.06387    2.5369     -4.09967   -0.147201    0.320316    0.0764485
H  3.59019    1.14299    -5.06299    0.133023   -0.371373    0.427973 
H  5.28196    1.67297    -5.02359   -0.1876      0.0746453  -0.133873 
H  6.70153    1.22836    -2.77224    0.582695    0.772587    0.828238 
H  6.33432   -0.45392    -2.31837   -0.710329    0.393174   -0.138115 
H  6.56449    0.0756371  -3.97855    0.441022   -0.647467   -0.668791 
H  3.59795    2.38133    -1.54518   -0.0940623   0.103898   -0.257572 
H  1.82103    1.83211    -0.0604512 -0.28469     0.149116    0.194293 
H  0.695987  -1.76616     0.555808  -0.354765    0.180042    0.286198 
H -0.0437315  1.24088     0.748865  -0.267667   -0.162304   -0.0281428
H  0.196637  -1.16463     3.44341    0.0941999   0.140095   -0.0312746
H -1.58324   -1.49194     5.12963    0.382233   -0.26479     0.473163 
H -4.424      0.309686    2.5734     0.100288   -0.0474492  -0.139417 
H -2.68529    0.725129    0.902337  -0.00407147  0.315056   -0.537392 
H  2.12307   -2.27553    -1.26602   -0.239084   -0.377089    0.244531 
H  3.68766   -1.69803    -2.93566    0.323399    0.432369    0.536002 
36
Energy=-232.753794201 Properties=species:S:1:pos:R:3:forces:R:3
C  6.05503  -2.69905  -1.59718   0.298994   -0.371366     0.623686 
N  4.67438  -2.79868  -1.95287  -0.0781652  -0.554602    -1.49339  
C  4.22123  -3.68348  -3.0032    0.891898    0.302082    -0.371749 
C  3.72329  -2.13482  -1.24318  -1.11356     1.38258      1.07174  
C  3.45393  -2.43773   0.100529 -0.3775      0.212187    -0.191679 
C  2.55571  -1.70213   0.852147 -0.612384    0.509524    -0.300375 
C  1.82032  -0.635477  0.289767 -0.466553    0.3229      -1.49388  
C  0.84253   0.298953  0.857751 -0.614974   -0.640466     0.774696 
C -0.171091  0.990286  0.245709  2.09726    -0.158701    -0.281054 
C -1.04507   1.99222   0.825342 -0.559143   -0.337264     0.730411 
C -1.38542   3.26692   0.329336  0.524782   -0.757691    -0.331372 
C -2.3631    4.02811   0.923393  0.270805   -0.279986     0.187355 
C -2.98834   3.57289   2.06832   0.420094   -1.03271      0.38508  
N -3.92715   4.40591   2.71245  -0.726272    0.607993    -0.0722221
O -4.10148   4.29405   3.91339   0.0626988  -0.117186    -0.309002 
O -4.51356   5.21436   1.99872   0.198399   -0.233461     0.459453 
C -2.65086   2.3112    2.59773  -0.783834    0.962098     0.319496 
C -1.71793   1.5413    1.97207   0.0653917   0.512087     0.0567337
C  2.06073  -0.371812 -1.06551   0.83931    -0.424754    -0.33966  
C  3.00257  -1.05489  -1.80125   0.583205    0.000263534 -0.153303 
H  6.42975  -1.69168  -1.76398   0.0586078   0.318895    -0.125758 
H  6.73512  -3.38736  -2.12004  -0.61365     0.0579123    0.0150209
H  6.13657  -2.89971  -0.523644  0.292461   -0.036148     0.080058 
H  4.15869  -4.67729  -2.61803  -0.626486   -1.00635      0.451024 
H  3.30754  -3.42261  -3.55196   0.224023    0.290441     0.602106 
H  5.0269   -3.75187  -3.71006   0.393358    0.156418    -0.82387  
H  3.88888  -3.32032   0.542971  0.251563    0.0975539    0.0585644
H  2.37616  -2.03325   1.85393  -0.141837    0.123879     0.448104 
H  1.00308   0.268422  1.92964  -0.576097    0.700522     0.259729 
H -0.244139  0.924931 -0.834448  0.0393302  -0.0394329   -0.0237752
H -0.853387  3.66975  -0.518847 -0.00757721 -0.0961782   -0.121751 
H -2.6358    4.99348   0.571657 -0.0227537   0.51304     -0.364067 
H -3.18185   1.97917   3.48128   0.114555   -0.00454425  -0.0362778
H -1.47843   0.596983  2.39683   0.153513   -0.582393     0.0539295
H  1.59254   0.458867 -1.55086  -0.198293    0.253481    -0.0111291
H  3.29008  -0.632805 -2.77386  -0.261166   -0.650616     0.267118 
36
Energy=-233.682374174 Properties=species:S:1:pos:R:3:forces:R:3
C -6.78106    0.0830068 -1.22771   -0.010178   0.966312  -1.11977  
N -6.08864   -0.116409  -0.0143596  0.435335  -0.306242   0.721261 
C -6.89829   -0.365018   1.1623     0.610386   0.679184  -0.0834603
C -4.72799   -0.305582  -0.0135006  0.827248   0.34107   -0.141303 
C -3.85187    0.463882  -0.84983   -2.15647    0.0705744 -0.0822812
C -2.50859    0.326764  -0.82117    0.59977   -0.141866   0.316131 
C -1.8536    -0.519692   0.0801381 -0.104728  -0.336925   0.471148 
C -0.394911  -0.538977   0.198698  -1.8258    -0.251967  -0.372595 
C  0.425801   0.341853  -0.377551  -0.579273   0.532845  -0.1843   
C  1.83061    0.39633   -0.195941   0.633102   0.56603    0.0638946
C  2.57507   -0.643242   0.340673   0.637241  -1.10152    0.295753 
C  3.93929   -0.555357   0.500908   0.130381   0.757282  -0.0460523
C  4.59843    0.635824   0.195512  -0.364306  -0.187327  -0.0465046
N  6.00904    0.734513   0.275999   0.890767  -0.869347   0.273674 
O  6.6548    -0.138236   0.845736  -0.741151  -0.0480089  0.099011 
O  6.56074    1.65313   -0.280795  -0.0204115  0.91623   -0.374285 
C  3.87828    1.69807   -0.332264   0.151421   0.632235  -0.213381 
C  2.5161     1.57894   -0.525775   0.734179  -0.307903  -0.337086 
C -2.70662   -1.31608    0.878796   0.232762  -0.272497  -0.33377  
C -4.08756   -1.24235    0.806999   0.436176   0.194254   0.0782339
H -7.64652   -0.566732  -1.29489   -0.263797  -0.0835605  0.035706 
H -6.11861   -0.149887  -2.06749   -0.100955  -0.0496662  0.0342515
H -7.10419    1.13966   -1.37762   -0.0538147 -0.432282   0.19276  
H -7.67651   -1.06994    0.946637  -0.523425  -0.433722  -0.127001 
H -6.25182   -0.777495   1.93108   -0.19126    0.214896   0.215899 
H -7.3657     0.586812   1.50757    0.302637  -0.52393   -0.131835 
H -4.3215     1.20081   -1.52116    0.34143   -0.460522   0.29021  
H -1.89384    0.880912  -1.49026    0.0791731  0.449491  -0.404494 
H -0.0566356 -1.35539    0.774127   0.574513  -0.592024   0.612026 
H -0.0209774  1.16831   -0.926759   0.246135  -0.105098   0.0544318
H  2.14145   -1.61078    0.57112   -0.206657   0.250954  -0.0460764
H  4.5693    -1.33872    0.841802   0.0688216 -0.718776   0.286963 
H  4.46795    2.59129   -0.58915   -0.611401  -0.35305    0.0242771
H  2.01037    2.32898   -1.09      -0.343742   0.51855    0.0813205
H -2.33246   -2.11699    1.51312    0.323457   0.363207  -0.0540865
H -4.63295   -1.94736    1.41768   -0.15757    0.123114  -0.0486697
36
Energy=-232.715074608 Properties=species:S:1:pos:R:3:forces:R:3
C -1.55404    0.556423  -5.85408  -1.39076    0.463409  -0.3164    
N -0.675872   0.0423785 -4.87623   0.348017  -0.773164   0.201875  
C  0.607376  -0.44391   -5.34388  -0.108253  -0.192302   1.2013    
C -0.948835   0.214802  -3.54097  -0.591506  -0.162581   0.729941  
C -2.2751     0.0761452 -3.01096   0.489239   0.18314   -2.1807    
C -2.55026    0.189759  -1.69362   0.173257   0.121295   0.652133  
C -1.55624    0.374438  -0.726312  0.587551  -1.98035    1.06344   
C -1.92203   -0.0967446  0.6819    1.34206    2.31388   -1.76155   
C -1.02318   -0.320166   1.64296   1.93868   -0.248535  -0.73728   
C -1.12631   -0.328973   3.06685  -2.06529    0.0925466  0.509261  
C -0.473517  -1.11976    4.00034   0.916858  -0.424833   0.076777  
C -0.746263  -1.03312    5.34667  -0.858616   0.595818   0.213881  
C -1.76243   -0.189124   5.79581   0.739406   0.221068  -0.817809  
N -1.97764   -0.0154266  7.18546  -0.747943   0.941991   1.43659   
O -1.74973    1.06198    7.72448   0.249368  -0.329118  -1.01878   
O -2.48076   -0.924653   7.80062   0.0285037 -0.950781   0.00482724
C -2.44168    0.606138   4.88383  -0.38762    0.555903   0.460001  
C -2.12712    0.537591   3.54087   0.140836   0.130527   1.06697   
C -0.251042   0.557061  -1.23898  -0.182241   0.292875   0.385334  
C  0.035891   0.519615  -2.59317  -0.20934   -0.0147725  0.312576  
H -1.16337    0.390553  -6.85186  -0.0882238 -0.107879  -0.0505357 
H -1.65889    1.63625   -5.70824  -0.115371   0.227105  -0.153798  
H -2.58576    0.138152  -5.79079   0.599955   0.0323102 -0.144736  
H  0.633894  -0.487003  -6.41463  -0.0772167 -0.0311916 -0.400752  
H  1.36797    0.250505  -4.99984   0.529398  -0.131727  -0.0367968 
H  0.794979  -1.46697   -4.94161   0.0202543  0.654564  -0.152579  
H -3.07954   -0.148344  -3.72982   0.383011   0.227984   0.522483  
H -3.55329    0.12801   -1.34318  -0.645598  -0.26626    0.036308  
H -2.94914    0.0483188  0.871846 -0.936743  -0.210492   0.367944  
H  0.0189685 -0.427529   1.34854   0.0175618 -0.0920212 -0.375979  
H  0.349618  -1.77462    3.73412  -0.19104    0.0275294 -0.321636  
H -0.234711  -1.56148    6.11213   0.562802  -0.577743   0.119774  
H -3.2011     1.27808    5.31198   0.368178  -0.202469  -0.570809  
H -2.52825    1.27322    2.88163  -0.442935   0.0500438 -0.344339  
H  0.58639    0.853918  -0.610972 -0.319651  -0.306674   0.227594  
H  1.05741    0.739331  -2.86821  -0.0765965 -0.129092  -0.204529  
36
Energy=-232.486052625 Properties=species:S:1:pos:R:3:forces:R:3
C -2.97587   -4.01337    3.73093    0.792274  -0.866741   0.508369  
N -3.4637    -2.73907    3.36971   -0.0928414  0.501257  -0.594995  
C -4.51441   -2.16675    4.18846    0.317195   0.608596  -0.892527  
C -2.79787   -2.0053     2.41818    0.352162   0.305496  -1.00587   
C -2.25842   -2.60712    1.23248   -0.841086  -1.05695    1.98904   
C -1.64871   -1.89115    0.263116   0.292336   1.17772   -0.921935  
C -1.56052   -0.495073   0.295702  -2.18693    1.47525    0.290801  
C -1.41308    0.42651   -0.906223   1.94715   -1.0448     1.82646   
C -0.352733   1.23506   -0.847762   0.439507  -1.48       1.06507   
C  0.37312    1.8655    -1.90144   -0.574219   2.04012   -1.48945   
C  1.52274    1.432     -2.54434    0.396285  -0.79161    0.0967164 
C  2.05862    2.11078   -3.61513   -0.528961   0.991277  -0.232198  
C  1.48877    3.31534   -4.02858   -0.353529  -1.05252    0.487389  
N  1.97916    3.97404   -5.1829     0.0265146  0.635145  -1.78772   
O  1.85096    3.47479   -6.29538   -0.0484473 -0.528368   1.04662   
O  2.45174    5.07693   -5.04674    0.233919   0.529519   0.603613  
C  0.344353   3.78094   -3.39687    0.0271191  0.824916  -0.444874  
C -0.204873   3.06606   -2.35069    0.360051  -0.142011  -0.917037  
C -2.0483     0.106381   1.47895    0.5271    -0.204627   0.0725442 
C -2.60722   -0.62146    2.51597    0.122087  -0.0507726 -0.178556  
H -3.61295   -4.80514    3.35286   -0.127813  -0.441728  -0.157927  
H -2.96733   -4.08021    4.82352    0.0348288 -0.162206   0.0878473 
H -1.9261    -4.20137    3.40529   -0.74746    0.296619   0.00651859
H -4.94765   -2.90815    4.83009   -0.127781  -0.42311    0.165885  
H -4.06797   -1.3884     4.79997   -0.291558   0.362717   0.293337  
H -5.31648   -1.74676    3.53734    0.543684  -0.137935   0.438262  
H -2.3756    -3.69783    1.12804    0.224912   0.624464   0.0171915 
H -1.21863   -2.37817   -0.579811   0.0466582 -0.432763  -0.572594  
H -1.98996    0.289962  -1.77837   -0.435369  -0.298526  -0.602922  
H  0.196278   1.2855     0.0904893 -0.0589103 -0.21751    0.129924  
H  2.00376    0.489708  -2.30355   -0.214588   0.0778552  0.309516  
H  2.89413    1.79318   -4.1877     0.556929  -0.587397  -0.0381834 
H -0.0754607  4.71464   -3.80121   -0.0571614 -0.522441   0.46692   
H -1.17227    3.33853   -1.99492   -0.25219    0.297425   0.428477  
H -1.9083     1.16311    1.69697   -0.116034  -0.0899759 -0.53784   
H -2.88283   -0.0587708  3.39622   -0.185835  -0.21639    0.0441244 
36
Energy=-233.071290454 Properties=species:S:1:pos:R:3:forces:R:3
C -4.38302   4.73997   0.636353  -0.526295   1.24207     0.199582  
N -4.65368   3.37384   0.866449   0.204051  -0.889921   -0.00647023
C -5.96286   3.01728   1.3771     0.760348   0.00609811  0.279152  
C -3.78187   2.42981   0.380733   0.925773  -0.487227   -0.094564  
C -2.35874   2.59773   0.455602  -1.52661    1.4659      0.539524  
C -1.48925   1.65539   0.0313365  0.10613   -0.634679    0.0247422 
C -1.90085   0.405518 -0.444342  -0.204137   0.250604    0.456724  
C -0.870878 -0.603169 -0.714839  -1.01231    0.446876   -0.139074  
C  0.272244 -0.809378 -0.0573843  0.17898    1.08335     2.18295   
C  1.2565   -1.84404  -0.12497   -0.404425  -0.763152   -2.17585   
C  2.30758  -2.157     0.723664   0.212276   0.300786    0.971667  
C  3.15409  -3.21367   0.475945  -0.313305  -0.464662   -0.880349  
C  3.0158   -3.95267  -0.699384  -0.514144   0.477457    0.788033  
N  3.82548  -5.09351  -0.922162   0.386677  -1.63098    -0.0199002 
O  3.80252  -6.04305  -0.146823  -0.319778   1.0384      0.258916  
O  4.47631  -5.1359   -1.93846    0.244605   0.458156   -0.734425  
C  1.98041  -3.65563  -1.57417    0.0995011 -0.453363   -0.713883  
C  1.11412  -2.61831  -1.29008    0.691648  -1.26645     0.148462  
C -3.30054   0.244092 -0.564881   0.518537  -0.160788   -0.61427   
C -4.20389   1.23025  -0.205668   0.392917  -0.202501    0.11694   
H -3.32335   4.93423   0.513644  -0.0583609 -0.00865838 -0.131987  
H -4.7322    5.31023   1.50306    0.0691962  0.16312     0.0543496 
H -4.93443   5.15053  -0.2416     0.252994  -0.280054    0.194527  
H -6.7366    3.47026   0.789578  -0.563729   0.316229   -0.355484  
H -6.06172   1.93753   1.31841   -0.105766   0.0392996   0.287625  
H -6.06518   3.36698   2.4311     0.09365   -0.250687   -0.566468  
H -1.98897   3.53724   0.897076  -0.0494312 -0.589572   -0.338954  
H -0.44063   1.83519   0.0588984  0.555949   0.229809    0.170146  
H -1.17253  -1.17738  -1.54632   -0.0996485 -0.995004   -0.71839   
H  0.480624 -0.182899  0.807703  -0.285656   0.363932    0.0353955 
H  2.46019  -1.6516    1.67158   -0.189942   0.263151   -0.18414   
H  3.93129  -3.54198   1.12011    0.368128   0.181063    0.691498  
H  1.90517  -4.30491  -2.45978   -0.247331   0.528617    0.363808  
H  0.227774 -2.51548  -1.87359   -0.0383542  0.19508    -0.450583  
H -3.74853  -0.6176   -1.0554     0.423373  -0.132438    0.223367  
H -5.24401   1.01694  -0.405813  -0.0255032  0.160128    0.137389  
36
Energy=-232.868324713 Properties=species:S:1:pos:R:3:forces:R:3
C  3.77329  -2.2536      -2.05867   1.16982   -0.382263  -0.58155  
N  2.39244  -2.52458     -2.16933  -1.08583    0.241285   0.172818 
C  1.9962   -3.77293     -2.79108  -0.657821   0.303744   1.14526  
C  1.49892  -1.73311     -1.48935  -0.529764   0.904969   0.293002 
C  1.64217  -0.306852    -1.42321   1.52737   -1.49811   -0.682984 
C  0.743523  0.489074    -0.804381 -0.932977   0.270681   0.355998 
C -0.441243 -0.000750634 -0.243789 -1.92554   -0.24361   -1.45718  
C -1.66778   0.913192    -0.129446  1.95781   -1.94533    1.80001  
C -2.67794   0.529752     0.654155  0.588152  -1.45565   -0.500728 
C -3.72018   1.29578      1.24994  -0.548245   1.9459     0.214894 
C -5.05511   1.34443      0.877806 -0.744984  -0.514588  -0.275748 
C -5.94956   2.19762      1.48323   0.380444   0.65681    0.607481 
C -5.50182   3.10387      2.44494   0.304724  -0.786864   0.10203  
N -6.42501   3.90555      3.1612    0.0581528  1.45047    0.681125 
O -6.1277    4.34936      4.2648    0.418493  -0.68636   -0.397415 
O -7.45707   4.22295      2.62052  -0.699694  -0.351895  -0.625999 
C -4.16873   3.08711      2.82981   0.157455   0.358284   0.616356 
C -3.29266   2.19597      2.24198  -0.708793   0.065379   0.39705  
C -0.573214 -1.40857     -0.262918  0.143575   0.241882   0.443356 
C  0.37657  -2.24425     -0.826051 -0.119254   0.342613   0.176959 
H  3.96921  -1.31041     -1.56097  -0.0599669 -0.0969088  0.137721 
H  4.19727  -2.19754     -3.06634   0.270737   0.079169  -0.110739 
H  4.33191  -3.06558     -1.53709  -0.361094   0.297623  -0.0373118
H  2.2213   -3.77279     -3.83912   0.197352   0.124189  -0.644824 
H  2.55503  -4.57025     -2.31037  -0.0700336 -0.467129   0.0211707
H  0.899051 -3.92594     -2.66257   0.902422   0.0661583 -0.111346 
H  2.52276   0.130517    -1.92077  -0.524054  -0.115858   0.383946 
H  0.907865  1.53826     -0.734508  0.153131   0.657487  -0.226556 
H -1.53913   1.9046      -0.465056  0.0318351  0.765857  -0.323167 
H -2.70728  -0.510554     0.972235  0.117786  -0.0219834 -0.040137 
H -5.48548   0.650572     0.163238  0.383746   0.0157829 -0.0915641
H -6.99253   2.23278      1.28894  -0.605645  -0.255558  -0.438368 
H -3.89371   3.79962      3.62242   0.151734  -0.52302   -0.426046 
H -2.32281   2.07344      2.66747   0.59619    0.203848  -0.138274 
H -1.37019  -1.92725      0.265866 -0.115112   0.375384  -0.271772 
H  0.198018 -3.30466     -0.720847  0.177884  -0.0223949 -0.167466 
36
Energy=-232.58904701 Properties=species:S:1:pos:R:3:forces:R:3
C -6.75181   1.43598    0.617296  -0.959164   0.609786   0.65665   
N -5.89469   1.41176   -0.503996   0.356644  -0.310911  -0.651095  
C -6.35648   2.03145   -1.73062   -0.137645  -0.61975    0.388667  
C -4.58763   1.02335   -0.336975   0.912062  -0.731524   0.307979  
C -4.22299  -0.0802835  0.504528  -2.06455    1.15925   -0.201977  
C -2.94861  -0.507472   0.636725   1.5039    -0.332628  -0.400299  
C -1.88792   0.0387469 -0.0943403 -0.2444     0.430843  -2.65799   
C -0.566995 -0.622085  -0.438197  -0.55424    1.55926    2.3341    
C  0.488015 -0.0476277  0.143565  -1.53718    0.199013   1.0392    
C  1.77427  -0.593327   0.428027   2.08609   -0.433348  -1.42658   
C  2.19419  -1.26333    1.56717   -0.435657  -0.308055   0.684659  
C  3.44844  -1.82202    1.66305    0.707315   0.166687  -0.841651  
C  4.36583  -1.64976    0.626048  -0.863075   0.0582618 -0.276991  
N  5.62376  -2.30172    0.634406   1.82987    0.358857   0.62981   
O  6.63452  -1.65463    0.383545  -0.826938   0.215989  -0.374419  
O  5.69418  -3.45756    0.976922  -0.677887  -0.583886   0.13843   
C  3.97852  -0.973563  -0.522111   0.710219   0.143198  -0.386652  
C  2.7023   -0.454909  -0.619281   0.475695  -0.785657   0.229841  
C -2.22621   1.15544   -0.893272   0.0408869  0.0983713  0.527221  
C -3.51533   1.65362   -0.980287   0.0438113 -0.111078   0.144239  
H -6.82766   0.46477    1.09342   -0.0351298 -0.122002   0.187469  
H -7.75143   1.72301    0.275697   0.0197609 -0.123072   0.115837  
H -6.45988   2.19553    1.37971    0.0491576 -0.370255  -0.265475  
H -6.2718    3.0985    -1.67322   -0.0452307  0.844526  -0.0877772 
H -5.73376   1.67142   -2.54406   -0.11782   -0.0539322 -0.154655  
H -7.426     1.76802   -1.90498    0.761851   0.0557604  0.0623719 
H -5.0393   -0.591486   1.03989    0.655265   0.278509  -0.173093  
H -2.71015  -1.29902    1.30701   -0.0304977 -0.645315   0.315792  
H -0.516106 -1.54235   -0.950632  -0.162638  -0.708259  -0.315381  
H  0.327781  0.888555   0.674754  -0.208667   0.024873   0.0142988 
H  1.52975  -1.46703    2.40042   -0.162742   0.29132   -0.188416  
H  3.80165  -2.40196    2.47896   -0.18735   -0.283616   0.721605  
H  4.73813  -0.91121   -1.31624   -0.643454   0.13808    0.223077  
H  2.36439  -0.0970943 -1.56503   -0.0848337  0.49588   -0.296611  
H -1.47584   1.7623    -1.39574    0.127179  -0.542207  -0.00641555
H -3.63874   2.55085   -1.56949   -0.300608  -0.0629662 -0.0157631 
36
Energy=-232.872313506 Properties=species:S:1:pos:R:3:forces:R:3
C -6.84552   0.530724  -1.10725    -0.771895   0.94157    -0.960559  
N -6.05581   0.511627   0.0622779   0.0924944  0.0986974   0.947742  
C -6.74174   0.67667    1.32888     0.383518  -1.35356    -0.0644108 
C -4.7445    0.1078    -0.00534331  1.10087    0.0699995  -0.386974  
C -3.87494   0.519946  -1.06981    -2.39359    0.356595    0.153926  
C -2.57015   0.175148  -1.12138     0.555873  -0.16202     0.476586  
C -1.93756  -0.546622  -0.103173   -0.830084   1.0884      0.27859   
C -0.468335 -0.626399  -0.22259    -0.235115  -0.296973    0.885581  
C  0.454668  0.337736  -0.220612   -2.20586    0.950432   -0.274654  
C  1.87692   0.258212  -0.193388    1.3088    -1.62916     0.465044  
C  2.77222   0.608761  -1.1926      0.136975   0.717246   -0.671505  
C  4.1263    0.397718  -1.0644      0.207185  -0.440986    0.787271  
C  4.62243  -0.260067   0.0615736  -0.548987   0.328575   -0.284378  
N  6.01629  -0.422097   0.253862    1.24806    0.480218   -0.357027  
O  6.81287   0.0853498 -0.527965   -0.849692  -0.0770021  -0.17146   
O  6.39835  -1.01046    1.23676    -0.160681  -0.553355    0.649863  
C  3.74935  -0.633664   1.07335     0.299954  -0.296813    0.603061  
C  2.39822  -0.377095   0.947611    0.836681   0.35253     0.00020649
C -2.79266  -0.996743   0.929272    0.776383  -0.440042   -0.473762  
C -4.14844  -0.716282   0.957209    0.306198   0.210461   -0.232686  
H -6.90015  -0.446338  -1.57423    -0.131929  -0.360713   -0.173016  
H -6.40375   1.22515   -1.829      -0.153811  -0.00953349 -0.214334  
H -7.87902   0.903989  -0.91758     0.751168  -0.343833    0.00165753
H -6.50746   1.62109    1.7786      0.227213   0.611195    0.282436  
H -7.80901   0.634135   1.13338    -0.0353723 -0.132178    0.265044  
H -6.4351   -0.136378   2.02787    -0.491803   0.567538   -0.288117  
H -4.31331   1.15693   -1.8549      0.361917  -0.467848    0.347615  
H -1.96775   0.459857  -1.95129     0.252042   0.363407   -0.486024  
H -0.232715 -1.65374   -0.256207    1.0663    -1.05768    -0.0386856 
H  0.112152  1.36849   -0.153484   -0.286879   0.076258   -0.161645  
H  2.4687    1.15261   -2.08107    -0.327795  -0.193252    0.108032  
H  4.86444   0.704288  -1.76293     0.156067   0.300934   -0.703771  
H  4.21374  -1.11001    1.95026    -0.550019   0.25202    -0.335829  
H  1.76972  -0.507374   1.79889    -0.401779  -0.426737    0.207988  
H -2.46146  -1.68784    1.70161     0.390577   0.310949   -0.127731  
H -4.71064  -1.17027    1.76048    -0.0829825  0.164656   -0.0540725 
36
Energy=-233.239516743 Properties=species:S:1:pos:R:3:forces:R:3
C -1.44731     0.91629    5.62264   1.0696    -0.165415    1.1544    
N -2.31813     0.224643   4.75362  -0.717337  -0.345291   -0.0271325 
C -3.50716    -0.361411   5.34066   0.150901  -0.351457   -1.01317   
C -2.15594     0.338627   3.39425   0.491827  -0.150857   -0.825511  
C -0.861063    0.306479   2.77671  -0.392046   0.0471082   2.18107   
C -0.689049    0.363487   1.43836  -0.259781  -0.115122   -0.736129  
C -1.75999     0.38       0.537986 -0.636331  -0.105027    0.221953  
C -1.56131     0.286845  -0.909118  0.213659   0.0552068   1.04333   
C -0.387522    0.0387124 -1.49406   0.990351   0.0804338   1.48568   
C -0.0409126  -0.113618  -2.86842  -1.4324    -0.351216   -1.44151   
C  0.859746    0.625757  -3.6201    0.934629   0.433194    0.052015  
C  1.02971     0.413341  -4.96935  -0.579477  -0.617924   -0.273225  
C  0.223975   -0.51251   -5.63286   0.224328  -0.290269    0.616642  
N  0.458233   -0.836836  -6.99225  -1.02534    0.00136015 -1.15277   
O -0.278029   -1.63442   -7.56239   0.0874993 -0.0330389   0.761716  
O  1.31942    -0.243769  -7.5963    0.870116   0.45426     0.0723967 
C -0.694865   -1.2594    -4.9094   -0.414337  -0.542156   -0.282549  
C -0.823778   -1.0633    -3.54847   0.459132  -0.209416   -0.859796  
C -3.03997     0.456879   1.13422   0.194704   0.437162   -0.285663  
C -3.22951     0.47659    2.50581   0.196668  -0.227839   -0.328991  
H -1.35316     1.96272    5.35466  -0.0078052  0.362285   -0.00735099
H -0.452145    0.463512   5.56847   0.238727   0.126769    0.173405  
H -1.76044     0.838597   6.69003   0.0610269  0.0851602  -0.836931  
H -3.59487    -0.093002   6.37474   0.0141291  0.129174    0.40605   
H -4.36684     0.0253138  4.8017   -0.396512  -0.284836    0.132072  
H -3.45978    -1.47297    5.26411  -0.156729   0.601697   -0.0348803 
H  0.00956039  0.214544   3.44593  -0.44162    0.171973   -0.492927  
H  0.288909    0.385199   1.01906   0.612143  -0.0653557   0.0492865 
H -2.44952     0.469647  -1.44738  -0.687444   0.120063   -0.826089  
H  0.46636    -0.167687  -0.851755  0.0275135  0.287878    0.141779  
H  1.5439      1.33885   -3.17209  -0.299336  -0.00652422  0.251325  
H  1.74792     0.898989  -5.5818    0.548831   0.555781   -0.0516532 
H -1.26694    -2.00011   -5.48873   0.191958   0.292985    0.585512  
H -1.39984    -1.75897   -2.98203  -0.562561  -0.0280534   0.244663  
H -3.94512     0.623      0.553786  0.3404    -0.245093   -0.258484  
H -4.24816     0.604848   2.84245   0.090906  -0.1076      0.161445  
36
Energy=-232.828780902 Properties=species:S:1:pos:R:3:forces:R:3
C -5.93976    2.81924   -1.86133   -0.990919  -0.969318   -0.254089 
N -4.64694    3.18016   -1.42538    0.718171   0.196986   -0.120444 
C -4.30779    4.58961   -1.44423   -0.744853  -0.228733   -0.253561 
C -3.84555    2.25483   -0.801914   0.550051  -0.980044    0.0721878
C -3.76406    0.89381   -1.24922   -1.53376    1.6918     -0.747475 
C -2.941     -0.0134164 -0.680413   0.53534    0.00742093  0.41066  
C -2.04252    0.315595   0.340545  -0.0169753  0.851605   -1.31039  
C -1.04448   -0.751972   0.606903  -0.0499989  1.34956     0.819222 
C  0.0843942 -1.07598   -0.02726   -1.10268    1.86582    -0.185545 
C  1.14694   -1.85813    0.498356   0.847365  -1.49421    -0.264199 
C  1.56094   -1.85102    1.82177   -0.252972   0.0215869   1.00429  
C  2.54714   -2.69417    2.28114    0.651986  -0.381811   -0.715632 
C  3.2171    -3.53015    1.3873    -0.525714   0.360547   -0.164001 
N  4.18007   -4.46864    1.8323     0.951813  -0.296237    1.37994  
O  4.91997   -4.18381    2.76757   -0.540575   0.549823   -0.315485 
O  4.21231   -5.56397    1.32491   -0.279712  -0.334726   -0.827927 
C  2.83307   -3.55093    0.0540308  0.311426  -0.438998   -0.431502 
C  1.81316   -2.72849   -0.382484   0.205172  -0.447495    0.521121 
C -2.14404    1.64188    0.82055    0.283016  -0.942353    0.413778 
C -3.03689    2.56296    0.299015   0.0604032 -0.351114   -0.196752 
H -6.36549    3.58974   -2.4944     0.015451  -0.0323016  -0.200147 
H -6.58915    2.70376   -0.98769   -0.380807  -0.0368698   0.0884978
H -5.97487    1.84301   -2.39906    0.126493   0.729132    0.179814 
H -3.98438    4.9187    -0.476677   0.134641   0.343223    0.510179 
H -3.49854    4.73226   -2.15406    0.121734   0.289857   -0.19308  
H -5.20363    5.18365   -1.74131    0.765221  -0.411693    0.170919 
H -4.39854    0.610014  -2.10431    0.38667    0.00329527  0.574655 
H -2.94269   -1.02591   -1.00836   -0.017895  -0.519187   -0.419413 
H -1.34129   -1.18767    1.52022    0.290821  -1.02092     1.08017  
H  0.318021  -0.548174  -0.949818  -0.127029  -0.181422   -0.0736648
H  1.06763   -1.25494    2.58243   -0.104139   0.1504     -0.347047 
H  2.85857   -2.78157    3.29215   -0.048593   0.285306    0.733903 
H  3.37541   -4.26361   -0.585901  -0.519582   0.466214    0.0869538
H  1.41343   -2.88077   -1.35905    0.0406945  0.230292   -0.56895  
H -1.61066    1.98499    1.70462    0.298238  -0.347114   -0.262375 
H -3.06952    3.52398    0.791747  -0.0585076  0.0216825  -0.194624 
36
Energy=-232.695039673 Properties=species:S:1:pos:R:3:forces:R:3
C -4.4064    -4.00946  -2.75195    0.0860617  0.32788    -1.40666    
N -4.30352   -3.44286  -1.46361   -0.0763708  0.184443    0.55867    
C -5.21745   -3.93971  -0.453771  -0.203191   0.0940336  -0.717899   
C -3.2335    -2.64511  -1.13835    0.614735   0.866733   -0.0762843  
C -2.7094    -1.66644  -2.04754   -1.65521   -1.71084    -0.530958   
C -1.69302   -0.838574 -1.72253    0.502629   0.115776    0.462326   
C -1.11747   -0.811584 -0.447429  -1.48613    0.529633    0.378287   
C -0.297642   0.423652 -0.224238  -0.0012406 -1.44731     0.98557    
C -0.5624     1.52499   0.48177   -2.23186   -0.475953    1.16671    
C  0.271872   2.54167   1.04227    1.93051   -0.0146887  -1.55232    
C -0.0147733  3.56564   1.93232   -0.822455   0.157699    0.630048   
C  0.947349   4.45504   2.35398    0.859122  -0.274066   -0.428345   
C  2.23448    4.38979   1.81947   -0.734684  -0.400744    0.33345    
N  3.25447    5.24542   2.3032     0.980061   0.460492    1.01018    
O  3.37562    5.46144   3.50401   -0.912467  -0.353075   -0.417879   
O  4.04451    5.69395   1.50766    0.237454   0.0700362  -0.893671   
C  2.54839    3.38308   0.917524   0.764219   0.0888884  -0.355741   
C  1.58208    2.47303   0.536406   0.93248    0.715192    0.889247   
C -1.59422   -1.80068   0.443713   0.73837    0.570185   -0.0442475  
C -2.583     -2.70724   0.100162   0.0831163  0.265943   -0.198944   
H -4.73164   -5.04246  -2.6986    -0.114204  -0.172271   -0.0181595  
H -3.42539   -3.98948  -3.23725   -0.0311139 -0.0902517  -0.016128   
H -5.09196   -3.44426  -3.42573    0.0728455 -0.290697    0.316295   
H -4.7117    -4.59011   0.231983   0.208986  -0.543321    0.526311   
H -5.61112   -3.08808   0.0928818 -0.255116   0.0135845   0.144705   
H -6.04103   -4.51     -0.943828   0.578283   0.581903    0.368314   
H -3.18625   -1.59919  -3.03869    0.376697  -0.0356905   0.514342   
H -1.29939   -0.157764 -2.43964   -0.0102246  0.460837   -0.502973   
H  0.659407   0.19485  -0.603424   1.22022    0.289261   -0.434062   
H -1.5758     1.65706   0.855734  -0.314101  -0.391494   -0.100556   
H -0.981012   3.66218   2.4164    -0.103078  -0.187395   -0.31721    
H  0.804823   5.21459   3.08167   -0.536798   0.34624     0.465961   
H  3.59218    3.36579   0.56863   -0.622479  -0.254362    0.000428695
H  1.87904    1.60912  -0.0132657  0.106164  -0.0252913  -0.476295   
H -1.13283   -1.98539   1.41161    0.0190845  0.523416   -0.118998   
H -2.8169    -3.45802   0.841134  -0.200314   0.00527964 -0.143503   
36
Energy=-232.679290018 Properties=species:S:1:pos:R:3:forces:R:3
C -3.68515    3.37176   -3.93232   0.323666  -0.695054    0.576686 
N -2.31572    3.18052   -3.54022  -0.207766   2.72239    -0.911036 
C -1.29831    3.65979   -4.42975  -0.0467135 -0.624916   -1.31641  
C -1.91364    2.25044   -2.6429    0.490061  -2.29371     2.40769  
C -1.78252    2.61801   -1.26434   0.517961  -0.344772   -1.87958  
C -1.41611    1.69123   -0.334884  0.501716   0.11929     0.930006 
C -1.20082    0.343523  -0.657215 -0.0378371  0.662907   -0.405695 
C -0.851549  -0.668632   0.270782  0.1614    -1.46416     1.28717  
C -0.896765  -0.587205   1.63224   0.0153132 -0.768267   -1.04432  
C -0.579664  -1.6831     2.55129  -0.330171   0.648545   -0.358208 
C -0.728988  -3.04171    2.15897  -0.423292   1.9525     -0.0546212
C -0.469818  -4.02562    3.04107   0.240618  -0.719094    0.511261 
C  0.0252658 -3.6767     4.30607  -0.112267  -0.490533    0.0289493
N  0.261333  -4.71851    5.25742   0.923043   0.317376    0.12817  
O -0.125873  -5.82266    4.96204  -0.278443  -0.621966    0.0953396
O  0.896861  -4.45221    6.26879  -0.435295  -0.0186272  -0.319462 
C  0.212938  -2.36759    4.70161  -0.71963    0.96395    -0.528124 
C -0.185026  -1.33084    3.85769   0.381415  -1.51106    -0.877652 
C -1.27418   -0.0231911 -2.00255   0.0893872  0.887763    0.0615361
C -1.57814    0.901827  -2.97612  -1.04918    1.33382     0.895678 
H -4.13128    2.42727   -4.26712  -0.165113   0.103663   -0.277127 
H -3.77348    4.15153   -4.67563   0.0466095 -0.0451522  -0.0702534
H -4.14327    3.66746   -3.01325  -1.1249     0.332135    0.445063 
H -1.16476    2.83374   -5.08787   0.417832  -0.706086   -1.84798  
H -1.47701    4.56795   -5.06827  -0.135563  -0.69855     1.24644  
H -0.365222   3.64692   -3.92689   0.873692   0.926856    0.77385  
H -1.71698    3.66379   -1.05033  -0.546013   0.323147    0.228802 
H -1.16651    2.07791    0.661635 -0.287277  -0.434639   -0.272285 
H -0.57952   -1.63961   -0.20297  -0.0796337  0.751641    0.501203 
H -1.21108    0.347953   2.04978   0.0998686  0.226774    0.343501 
H -1.22939   -3.23085    1.23192   0.19545   -0.169156   -0.376662 
H -0.644108  -5.04765    2.72496   0.134708   0.00750916  0.473081 
H  0.551764  -2.16014    5.68771   0.237199   0.0335627   0.543859 
H -0.123109  -0.290369   4.08121   0.118018   0.248544    0.418313 
H -1.00633   -1.01984   -2.24779  -0.0242912 -0.656212   -0.378574 
H -1.77004    0.595312  -3.9665    0.235426  -0.300423   -0.978615 
36
Energy=-230.705875063 Properties=species:S:1:pos:R:3:forces:R:3
C -6.56666   -2.39011   -0.198077  -0.0121164   0.92598    -0.804991 
N -5.97799   -1.08073   -0.112361  -0.288613    1.72874     1.12497  
C -6.61274    0.0963556 -0.652002  -1.73628    -0.400439    0.648387 
C -4.64728   -0.872784   0.0213186  3.84118    -0.423695    0.783299 
C -4.08306   -0.769213   1.3342    -0.811058    0.354098   -2.02038  
C -2.74097   -0.597868   1.49699    1.8503      0.692255    0.665633 
C -1.84787   -0.565055   0.416308  -0.408693    1.80785    -2.48201  
C -0.42829   -0.223008   0.0908464  2.09254    -0.500549    3.65478  
C  0.321278   0.854877  -0.281401  -2.11576    -0.935869    1.0955   
C  1.75509    1.04231   -0.0289821  0.359835   -0.702649   -0.913542 
C  2.30502    2.01761    0.847601  -2.03308    -0.847203   -1.66238  
C  3.64137    2.13355    0.966253   1.34108    -0.130925    0.090995 
C  4.45566    1.22258    0.277682  -0.370994   -0.00266254  0.39181  
N  5.87796    1.34128    0.378212   0.907965    0.10093     1.15615  
O  6.4013     2.07639   -0.423078   0.211106    0.0497024  -0.342488 
O  6.46463    0.7818     1.29498   -0.595023    0.184241   -0.717305 
C  3.94794    0.243716  -0.552673  -0.733601    0.384004   -0.418194 
C  2.57655    0.198147  -0.802983   0.355879    0.806702    1.84216  
C -2.38392   -0.61339   -0.872146  -1.78373    -0.0468285   0.395876 
C -3.74175   -0.720773  -1.07378   -0.846992   -1.12114     1.44463  
H -7.63724   -2.30876   -0.422645   0.270728   -0.0438935   0.290042 
H -6.37727   -2.99983    0.674122  -0.00486835  0.0702358   0.278849 
H -6.05946   -2.7807    -1.05376    0.0134553  -1.40972    -0.764319 
H -7.57179   -0.0850674 -0.226993  -1.65279     0.83907     0.604601 
H -6.31509    1.1424    -0.366342   0.442582   -1.52977    -0.24846  
H -6.83876   -0.0363591 -1.67913    0.508503    0.518982   -1.6661   
H -4.76246   -0.562914   2.13396   -0.129627   -0.521562    0.408848 
H -2.40423   -0.352319   2.51246    0.217187   -0.299659   -0.408801 
H  0.0718311 -1.07756    0.601591   0.883235    0.612404   -0.458743 
H -0.202848   1.67774   -0.723944  -0.228481    0.551459    0.0125394
H  1.63652    2.75682    1.23783   -0.193747    0.0297875   0.484166 
H  4.02648    2.92157    1.60308    0.319115   -0.222586   -0.176228 
H  4.61412   -0.393282  -1.08246    0.393582   -0.383508   -0.261206 
H  2.08755   -0.487549  -1.45649    0.180349   -0.324824   -0.299463 
H -1.71108   -0.481463  -1.6815     0.136685   -0.0689587  -0.7439   
H -4.12875   -0.897906  -2.03841   -0.379858    0.259992   -0.984735 
36
Energy=-231.679203067 Properties=species:S:1:pos:R:3:forces:R:3
C -1.66622    1.67092   -5.60429  -0.56346     0.25683    0.231668  
N -2.30713    1.96963   -4.35162  -0.529219    0.241668  -1.91937   
C -2.98651    3.22778   -4.22753   0.594279    0.711837   0.597797  
C -1.94472    1.35748   -3.20016   0.899246   -1.91562    2.81062   
C -2.62323    0.160877  -2.79958   0.667295    2.1056    -0.364852  
C -2.25231   -0.495715  -1.66451  -0.179455   -0.841917   1.62323   
C -1.17664   -0.0772793 -0.868018 -0.634516    2.05608    0.479627  
C -0.684251  -0.388829   0.482653 -0.384929   -3.30788    0.977945  
C -1.22367   -0.305971   1.73342  -0.196141    0.111201  -0.98945   
C -0.876627  -1.04585    2.9565    1.27144     0.406223  -1.08802   
C -1.13061   -0.585637   4.27775   0.188955    0.382107  -2.30584   
C -0.650493  -1.27452    5.33051   0.124034   -0.576085   0.73322   
C  0.020294  -2.48249    5.08985   0.0740269   0.243346   0.520533  
N  0.564192  -3.18784    6.20918  -0.201056   -0.908875  -0.392781  
O  0.257923  -2.79426    7.3081    0.119676    0.181085   0.610116  
O  1.24142   -4.1836     5.99121  -0.133603    0.515816   0.0898055 
C  0.250615  -2.97076    3.81943   0.120236    0.781528  -0.999949  
C -0.109857  -2.20295    2.7122   -0.98093     0.065201   1.76201   
C -0.536023   1.11423   -1.21402  -0.752968    0.0448109 -1.04503   
C -0.927878   1.83755   -2.31816  -0.67607    -1.2804    -1.38396   
H -2.32724    1.10425   -6.27146   0.192728   -0.184294   0.0134594 
H -0.706777   1.19023   -5.47479   0.112706   -0.226325  -0.00788567
H -1.54786    2.6609    -5.98892   0.594918    0.422741  -1.11377   
H -2.60419    3.6012    -3.30682   0.57515     1.2295     0.971353  
H -2.88737    4.05111   -4.98693  -0.0420132  -1.35979    0.337259  
H -3.98226    3.00839   -3.93762  -1.59196     0.0753021 -0.580861  
H -3.56986   -0.0310469 -3.25874  -0.00616273 -0.496146  -0.47525   
H -2.92272   -1.29715   -1.32817   0.572188    0.074058   0.00448689
H  0.16185   -1.09163    0.305384 -0.0976256   0.615253   0.625416  
H -2.06771    0.342809   1.85316  -0.416942    0.359632  -0.0209445 
H -1.53225    0.400847   4.38325  -0.458989    0.159475   0.120911  
H -0.818244  -0.867299   6.32089   0.278123   -0.39178    0.0179223 
H  0.80129   -3.87155    3.69462   0.28038    -0.530857   0.0241933 
H  0.0588179 -2.46624    1.69308   0.22415    -0.447011  -0.0563995 
H  0.204947   1.47666   -0.547097  0.622912    0.394169   0.219505  
H -0.354912   2.65623   -2.65449   0.333596    1.0335    -0.0267127 
36
Energy=-231.101076297 Properties=species:S:1:pos:R:3:forces:R:3
C -6.00376      1.06883    -2.83649   0.951318   -0.135021   0.00855627
N -5.70813      0.0258124  -1.89285  -2.64123     0.629232  -0.67683   
C -6.81594     -0.426894   -1.09979   0.145219    0.230238   1.31676   
C -4.4699      -0.200834   -1.39553   3.28994    -0.313467   0.946472  
C -3.62413     -1.16464    -2.03464  -1.55542     0.825658   1.57252   
C -2.35948     -1.38422    -1.57692   1.71186    -0.951528   0.483943  
C -1.80656     -0.660303   -0.510714 -0.12907     3.42766    0.716922  
C -0.490265    -0.357762    0.139548  2.28886    -3.26395   -0.758887  
C  0.357772     0.626346    0.557425 -2.56858    -1.21911   -0.422333  
C  1.66309      0.426129    1.19775   0.280909   -0.22192   -0.414093  
C  1.93389      0.659684    2.57404  -1.30194     0.542317  -2.0876    
C  3.18182      0.486727    3.04955   0.923415   -0.205004   0.341042  
C  4.1668      -0.00459007  2.18035  -0.14084     0.0221468  0.903476  
N  5.48865     -0.189733    2.69703   0.190416    0.835111   0.274103  
O  6.26584     -0.789848    1.99548   0.486399   -0.454042  -0.0889593 
O  5.78327      0.356692    3.75169  -0.30525    -0.470776  -0.409485  
C  3.92357     -0.272947    0.848342 -0.728935    0.633183  -0.480442  
C  2.67818      0.035635    0.301331 -0.144103   -0.391555   1.93445   
C -2.63196      0.246801    0.156874 -1.71104    -0.404619  -0.773544  
C -3.93578      0.445883   -0.238452 -0.31891    -0.508832  -1.74586   
H -5.39508      1.96124    -2.64596  -0.233846    0.144468  -0.0256203 
H -7.06157      1.29074    -2.849     0.00151276  0.086252   0.0499312 
H -5.69589      0.627196   -3.75962   0.0175863   0.339644  -1.3384    
H -6.37944     -0.505636   -0.132009 -0.0993044   0.149894   1.68396   
H -7.77135      0.155266   -0.98711   1.12211    -0.38272   -0.736279  
H -6.94583     -1.45412    -1.32699  -1.11871    -1.08997   -0.73015   
H -4.10244     -1.86927    -2.68154   0.0957553   0.0861111 -0.644369  
H -1.8361      -2.25195    -1.99881   0.217991    0.586577   0.0315762 
H -0.176318    -1.42148     0.245346  1.20941     0.568779   0.509053  
H  0.000584627  1.63382     0.486262 -0.00408295  0.556499  -0.0660305 
H  1.17449      1.15242     3.14511  -0.336837   -0.229793   0.360581  
H  3.36384      0.723785    4.09142   0.410283   -0.153861  -0.210009  
H  4.71877     -0.60455     0.225495  0.476652   -0.2341    -0.277572  
H  2.4         -0.0925241  -0.719728  0.242099   -0.122596  -0.386073  
H -2.23823      0.710488    1.02587  -0.0549182   0.586208   0.427234  
H -4.50863      1.22828     0.175499 -0.668723    0.502885   0.711952  
36
Energy=-231.969362614 Properties=species:S:1:pos:R:3:forces:R:3
C -6.17226   0.642265   2.52499   -0.39059   -0.380166  -0.833729 
N -5.893    -0.11278    1.33311   -1.28377    1.16637   -0.673824 
C -6.79198  -1.13321    0.877377  -0.678109  -0.452594   1.38601  
C -4.64112  -0.206316   0.827168   3.50226    0.342705  -1.31195  
C -4.21623   0.732245  -0.168465  -0.84091   -1.93608    0.736613 
C -2.94869   0.683525  -0.666501   0.901882   0.235652  -0.942892 
C -1.99238  -0.233774  -0.207609  -0.847283   0.753647   1.18841  
C -0.571918 -0.248039  -0.435713   2.32988    0.184477  -1.68922  
C  0.413201  0.677825  -0.249774  -1.86537   -1.47308    0.438836 
C  1.82547   0.514241  -0.61302    0.137304   0.0775803 -0.442102 
C  2.86642   0.220352   0.31007   -2.30043    1.02613   -0.562277 
C  4.13883   0.131616  -0.121747   1.03388   -0.294799  -0.512443 
C  4.38843   0.250072  -1.49679    0.192063   0.0667964  0.669338 
N  5.75064   0.185496  -1.92928    0.24832    0.234604  -1.16056  
O  6.38985  -0.79067   -1.62131    0.29039   -0.159805   0.397954 
O  6.15841   1.08308   -2.65436   -0.311144  -0.391502   0.476199 
C  3.3929    0.500727  -2.41956   -0.612184   0.75973    0.396428 
C  2.0914    0.739744  -1.97864    0.907244  -1.20953    1.33243  
C -2.40215  -1.18863    0.725201  -0.726119   0.361191  -0.592934 
C -3.69399  -1.209      1.20123   -0.789669   1.85299   -0.194749 
H -6.21071   1.72106    2.33028    0.22999   -0.100309   0.0963091
H -5.49149   0.395909   3.32762    0.261013   0.0963822  0.329775 
H -7.15841   0.291295   2.74023   -0.736749   0.202283   0.837367 
H -6.73245  -1.84114    1.67023   -0.873723  -1.4097     1.11982  
H -7.88047  -0.896023   0.724608   1.19721    0.332818  -0.172627 
H -6.34565  -1.69397    0.0963399  0.0741286  0.136667  -1.37573  
H -4.98563   1.27013   -0.680797  -0.116519   0.621409   0.17399  
H -2.74886   1.31292   -1.54331    0.353328  -0.0896143  0.542424 
H -0.320302 -1.21025   -0.937796   0.386688   0.617478   0.394149 
H  0.144546  1.5686     0.281266  -0.0343538  0.455909   0.135427 
H  2.62504   0.270643   1.35161   -0.0822603 -0.394551   0.326218 
H  4.91299  -0.0419636  0.616744   0.192145   0.0343717 -0.414948 
H  3.64558   0.622315  -3.44504    0.191259   0.0360922 -0.568836 
H  1.26022   0.981974  -2.60061   -0.0459107  0.0707203 -0.465238 
H -1.70234  -1.94192    0.985956   0.384825  -0.475154   0.46326  
H -3.96011  -1.83786    2.00457   -0.278715  -0.899105   0.473102 
36
Energy=-232.56806825 Properties=species:S:1:pos:R:3:forces:R:3
C -6.33152    2.50316   0.781483   0.506094  -0.464158    0.247857  
N -5.05227    2.98967   0.342163  -1.28176    1.23823    -0.917872  
C -5.06552    4.20428  -0.430676   0.938031  -0.102132   -0.294322  
C -3.98946    2.17775   0.134487   2.47389   -2.60533    -0.378957  
C -3.0436     1.97799   1.19192   -0.928436   0.788131   -1.61479   
C -1.98566    1.13608   1.02157    1.01045    0.00202944  0.360811  
C -1.7934     0.393855 -0.152614  -0.321477   0.942422   -0.00150848
C -0.696194  -0.468019 -0.41021    1.29557   -1.89265     0.2947    
C  0.337613  -0.747017  0.435756  -1.37419   -0.282477   -0.997609  
C  1.36018   -1.7695    0.198539   0.113322   0.368738    0.186798  
C  1.03518   -3.13088  -0.0525545 -0.447919   2.04284     0.823672  
C  2.01954   -4.03158  -0.234616   0.690318  -0.633686   -0.262121  
C  3.34641   -3.57761  -0.25446   -0.387748  -0.762029   -0.390885  
N  4.38839   -4.53828  -0.454269  -0.385398  -0.584498    0.56547   
O  5.5197    -4.11928  -0.423947   0.725989  -0.00592351 -0.263213  
O  4.08736   -5.72193  -0.531891   0.0716097  0.612966   -0.19551   
C  3.68883   -2.25638  -0.0482704 -0.721177   0.692419    0.723507  
C  2.69766   -1.3335    0.285366  -0.671363  -1.49534    -0.841956  
C -2.67562    0.613217 -1.21251   -0.134396   0.632046    0.629497  
C -3.71765    1.50582  -1.09717   -0.350576  -0.0265253   1.85941   
H -6.36663    1.40693   0.796427  -0.102996   0.231441   -0.159338  
H -7.12894    2.9295    0.189276  -0.218191  -0.104121   -0.155266  
H -6.36598    2.86698   1.7857    -0.891317   0.0442056   1.03037   
H -4.01823    4.37862  -0.508892   1.19142    0.464196   -0.808856  
H -5.50009    4.32307  -1.46094   -0.193357  -0.57724     0.988873  
H -5.32874    4.97001   0.253475  -1.20791    1.01206     0.283476  
H -3.04925    2.69713   1.98348   -0.304568  -0.169694    0.59222   
H -1.21299    1.16625   1.80063   -0.340017  -0.368442   -0.315198  
H -0.789755  -1.04721  -1.35733    0.330181   0.485672    0.70243   
H  0.365529  -0.204769  1.35925    0.358926   0.185588    0.243117  
H  0.0188845 -3.42794   0.103983  -0.357848  -0.0696177  -0.35874   
H  1.73728   -5.06904  -0.371795   0.491963   0.0398406   0.00703941
H  4.7141    -1.97561  -0.0328133  0.577002   0.104576   -0.077404  
H  2.85802   -0.30256   0.504026   0.405259   0.270927    0.0557748 
H -2.45972    0.127282 -2.13035   -0.13013   -0.338273   -0.660535  
H -4.45965    1.56401  -1.84395   -0.429251   0.323796   -0.900939  
36
Energy=-230.656523805 Properties=species:S:1:pos:R:3:forces:R:3
C -2.7643    5.24666   1.78895    0.269379  -0.601336  -0.439552 
N -2.05813   4.79532   0.621316   0.42069    0.0692485 -1.30463  
C -2.25667   5.4182   -0.664492   0.129685   1.66314    0.292882 
C -1.61447   3.52653   0.462407   1.13767   -3.67411    0.561354 
C -0.271581  3.20156   0.841578  -1.72389    0.408368  -1.28543  
C  0.187699  1.92365   0.727272   1.37656   -1.66436   -0.330771 
C -0.623576  0.866462  0.290523  -3.89341   -1.39278   -0.813023 
C -0.720547 -0.634309  0.105037   4.96428   -0.28151    0.837915 
C -1.50272  -1.71212  -0.19294    0.826855   1.68565    0.507408 
C -1.06036  -3.10383  -0.321498   0.278157   0.787043  -0.229896 
C  0.17324  -3.5203    0.250186  -1.25121    1.36606   -0.923736 
C  0.611826 -4.77808   0.0527386  0.301091  -0.950512  -0.166143 
C -0.211726 -5.67152  -0.647688   0.679484   0.153741   0.452031 
N  0.278428 -7.00083  -0.849777   0.331056  -0.316318  -0.985211 
O -0.420825 -7.91239  -0.480393  -0.197661  -0.33632    0.217526 
O  1.32159  -7.1344   -1.47559   -0.395184   0.248607   0.647058 
C -1.42961  -5.30408  -1.18357   -0.0193684  0.892667  -0.194705 
C -1.83624  -3.97158  -1.11617    1.08143   -0.204986   1.56787  
C -1.91908   1.17218  -0.131376  -0.264514   2.56064   -0.0294845
C -2.39388   2.46399  -0.0906486  0.803227   0.986036   1.22079  
H -3.40916   4.45693   2.1935    -0.174443   0.210304  -0.0817225
H -3.31174   6.15554   1.5826    -0.1514     0.0338596 -0.0102806
H -1.96543   5.43008   2.47465    0.20456    0.411857   1.11341  
H -1.99651   6.40268  -0.353925   0.70534    1.72973   -0.602824 
H -1.63718   5.18156  -1.5726    -0.688181  -0.515731   1.39735  
H -3.29075   5.55276  -0.854917  -1.35202   -0.608811  -1.04165  
H  0.408081  4.02007   0.950508   0.169258   0.146218   0.615347 
H  1.26723   1.78313   0.867743  -0.416552  -0.299319   0.239339 
H  0.378153 -0.779862  0.218673  -0.283709  -1.59196   -0.085184 
H -2.54649  -1.5241   -0.344141  -0.493711  -0.260297  -0.130047 
H  0.805101 -2.75868   0.657963   0.0390483  0.0264384  0.512092 
H  1.58039  -5.04598   0.45887   -0.170513  -0.365308  -0.232152 
H -1.9934   -6.01224  -1.74114   -0.318792  -0.432942  -0.263536 
H -2.73446  -3.5752   -1.53144   -0.345951  -0.206503  -0.327856 
H -2.48743   0.384883 -0.558373  -0.678961   0.0622232 -0.120363 
H -3.41168   2.6678   -0.275559  -0.8983     0.261264  -0.584185 
36
Energy=-232.047944355 Properties=species:S:1:pos:R:3:forces:R:3
C -3.19797   1.71978    5.26516   0.370301    -0.702102  -0.766898 
N -3.6097    0.872918   4.17925  -2.3987       0.745426   0.460488 
C -4.62046  -0.118375   4.41089   0.124664    -0.286197   1.56586  
C -2.86939   0.651519   3.06802   2.2557       0.124545  -2.87231  
C -3.07377   1.47641    1.91454  -0.0796603   -1.55142    1.45706  
C -2.31548   1.29909    0.796234  0.158791    -0.199117  -1.61093  
C -1.28042   0.355379   0.728186 -1.23613     -1.24818    0.496278 
C -0.514016 -0.148392  -0.394834  1.25316      1.43808   -2.36257  
C -0.901306 -0.442546  -1.66988  -0.0917784    1.2269     1.32819  
C -0.035293 -0.508818  -2.8538    0.287709    -1.02723    0.499748 
C -0.192474  0.279642  -4.02669  -1.06956     -1.12602    2.00119  
C  0.630977  0.0911793 -5.07539   0.669822    -0.0657152 -0.663557 
C  1.68174  -0.828456  -4.94407  -0.114756     0.733902  -0.541535 
N  2.55593  -1.01881   -6.06125  -0.661572    -0.156963  -0.599918 
O  3.49839  -1.75301   -5.89081   0.697791    -0.161513  -0.102511 
O  2.24442  -0.525935  -7.13722   0.235884    -0.0119288  0.628236 
C  1.87902  -1.58215   -3.80458  -0.876188    -0.288961   0.624718 
C  0.954141 -1.50846   -2.76313   0.259653     1.65809   -1.14591  
C -1.09957  -0.491726   1.82341  -0.766073     0.664472   0.376022 
C -1.8913   -0.383115   2.94467  -0.529219     1.96602    0.220389 
H -2.53101   1.17294    5.94288  -0.0733814    0.0854281  0.375501 
H -4.0454    2.14704    5.78252  -0.143478    -0.0508364  0.109245 
H -2.63788   2.47716    4.76052   0.485042     0.871313   0.146671 
H -4.18163  -0.683402   5.19924  -0.214559    -1.07036    1.66116  
H -5.64365   0.195034   4.75623   0.950952     0.189154  -0.747693 
H -4.61534  -0.844963   3.63905  -0.634234    -0.140462  -1.22712  
H -3.99064   2.0254     1.87312   0.0348209    0.674814   0.139743 
H -2.64149   1.84181   -0.100445  0.536448    -0.137744   0.221198 
H  0.566705  0.0227161 -0.185056 -0.529771    -0.472104  -0.438862 
H -1.95312  -0.550459  -1.8422   -0.490908     0.180266  -0.160344 
H -1.08546   0.864214  -4.10694  -0.0574285    0.521522   0.0689105
H  0.449949  0.672745  -5.97196   0.377307    -0.294797  -0.0565515
H  2.66756  -2.29462   -3.77591   0.490831    -0.345677  -0.0438437
H  0.989278 -2.07504   -1.86084   0.275772    -0.368474   0.116254 
H -0.385944 -1.26979    1.72078   0.502303    -0.524611   0.198939 
H -1.66159  -0.926409   3.81858   0.000459472 -0.849516   0.644743 
36
Energy=-231.027410184 Properties=species:S:1:pos:R:3:forces:R:3
C -4.27777    2.24957   -4.45004   0.513701  -0.617019  -0.128678  
N -3.68947    0.982904  -4.10869   0.740758  -0.91101   -0.585392  
C -4.22783   -0.271177  -4.56069  -1.1785     1.07918   -1.35282   
C -2.91404    0.819171  -3.0115    2.55056    0.249103   3.1466    
C -1.49222    0.946672  -3.13344  -2.12349   -0.784516   0.188717  
C -0.691843   0.824085  -2.03734   1.57797   -0.53893    1.32299   
C -1.20417    0.621786  -0.747707 -2.07839   -2.26623    0.733181  
C -0.776368   0.257623   0.641485  4.34056    0.945217   0.222373  
C -0.631193  -0.839615   1.43976  -0.931892   1.39779   -1.86629   
C  0.197921  -1.0247     2.63924   0.237072   1.20214    0.168445  
C -0.33434   -0.91764    3.9535   -0.0334489  0.338979  -2.36189   
C  0.493291  -0.946337   5.01537   0.697819  -0.372831   0.878422  
C  1.86016   -1.16775    4.7924   -0.437697   0.271995   0.41605   
N  2.72822   -1.15869    5.92952   1.09554   -0.207336  -0.273864  
O  2.36856   -1.76199    6.91085  -0.273789   0.0566052  0.451292  
O  3.81528   -0.609222   5.81092  -0.616881  -0.17608   -0.00666213
C  2.39938   -1.30986    3.52968  -0.487439   0.608993  -0.665278  
C  1.58401   -1.13927    2.41096  -1.2431    -0.613374   1.37287   
C -2.58294    0.444365  -0.61604  -0.542215   0.130837  -1.76651   
C -3.41451    0.497134  -1.7122    0.729539   1.39389   -1.3517    
H -3.71671    3.09336   -4.03002  -0.192653  -0.460874   0.0741965 
H -5.3232     2.2775    -4.17681  -0.487164   0.344829   0.199483  
H -4.16125    2.24743   -5.51231  -0.35082    0.738665  -0.987337  
H -5.1292     0.0881979 -4.99855  -1.21016   -0.217254  -1.28801   
H -3.692     -0.870086  -5.3472    0.0997084  0.653721   1.01609   
H -4.62662   -0.842799  -3.762     0.410973  -1.0985     0.944695  
H -1.08592    0.868877  -4.11967   0.21156    0.573873  -0.26518   
H  0.38665    0.758259  -2.23071  -0.293793   0.2403     0.399368  
H -0.182391   1.17245    0.868468  0.0185018 -0.613114   1.05723   
H -1.18038   -1.71597    1.16038  -0.242166  -0.509139  -0.215022  
H -1.35948   -0.623398   4.04347  -0.386937  -0.253912   0.111188  
H  0.0592986 -0.809877   5.99917   0.473548  -0.0304264  0.0476329 
H  3.44924   -1.4343     3.41768   0.589489  -0.0881906 -0.00148154
H  1.90561   -1.18673    1.39573   0.421365  -0.010994  -0.213193  
H -2.94807    0.187112   0.34608  -0.596781  -0.0475405  0.459237  
H -4.4619     0.503414  -1.5915   -1.00135   -0.408851   0.119229  
36
Energy=-231.828391279 Properties=species:S:1:pos:R:3:forces:R:3
C -6.21628   0.788643   2.94983   0.0102182  -0.24995    -0.775656 
N -5.39346   1.51869    2.02374  -1.97903     1.70876     0.338386 
C -6.04531   2.56268    1.27741   0.800629    0.171174   -0.62108  
C -4.26214   1.02139    1.47171   2.92842    -1.79354    -0.942199 
C -3.00674   1.24696    2.12426  -1.80706     0.147161   -1.17665  
C -1.85791   0.72499    1.60966   1.48717     0.141571   -0.460594 
C -1.84388  -0.0872874  0.466612 -0.817608    1.32398    -0.749298 
C -0.749042 -0.553727  -0.359985  3.04006    -1.1234      0.812806 
C  0.397407  0.0786026 -0.744782 -1.60855    -0.291753    0.552278 
C  1.65089  -0.48071   -1.27159  -0.543085   -1.07519    -0.204208 
C  2.05571  -0.318407  -2.62504  -1.63636     0.0700481   1.83174  
C  3.1345   -0.980154  -3.08511   1.01102    -0.529095   -0.260059 
C  3.88158  -1.75107   -2.18254  -0.287295    0.413209   -0.675635 
N  5.01762  -2.45183   -2.69863   0.207541   -1.24422    -0.0495078
O  6.10589  -2.12472   -2.29241   0.293855    0.186312    0.0174354
O  4.8093   -3.40369   -3.43906  -0.0157596   0.826869    0.221137 
C  3.53169  -1.89845   -0.855404 -0.747488    0.0830261   0.0190833
C  2.34003  -1.34048   -0.392743  0.463617    1.09605    -1.55687  
C -3.04968  -0.276523  -0.211648 -0.340411    0.591185    0.859587 
C -4.21861   0.290426   0.244462  0.148145    0.101851    1.97562  
H -7.26163   1.10599    2.85127   0.365761   -0.00313492  0.204676 
H -5.8638    0.854037   3.96956   0.024422    0.121115    0.320169 
H -6.11732  -0.207336   2.57535  -0.46008    -1.34255     0.463091 
H -5.20625   2.9757     0.76876   0.593302    0.620014   -1.26666  
H -6.85657   2.41305    0.513288  0.381448   -0.466506    0.996409 
H -6.23303   3.33459    1.97926  -1.2563      0.752294    0.685433 
H -2.97484   2.03732    2.84403  -0.00126792 -0.184419    0.673951 
H -0.921404  1.08097    2.0581   -0.18578    -0.51578    -0.209014 
H -0.796066 -1.66556   -0.413504  0.228445    0.708389   -0.494909 
H  0.42267   1.14359   -0.631562 -0.0582114   0.544531    0.0437247
H  1.37249   0.176334  -3.28385   0.0247494   0.465074   -0.180177 
H  3.38385  -0.873987  -4.13457   0.271657   -0.299021    0.186031 
H  4.11183  -2.52897   -0.226025  0.375664   -0.31842     0.351012 
H  1.95727  -1.42863    0.598265  0.107729   -0.289727    0.360406 
H -3.01004  -0.803419  -1.13142  -0.221317   -0.421562   -0.576561 
H -5.14493   0.0314749 -0.187426 -0.798259    0.0756554  -0.713888 
36
Energy=-233.889220623 Properties=species:S:1:pos:R:3:forces:R:3
C -0.248229   4.67242   2.95025  -0.356215    -0.465162   -0.124514  
N  0.766066   3.68956   3.20984   0.28888      0.333575    0.253057  
C  1.80196    4.06138   4.13918   0.126262     0.45394     0.0461837 
C  0.982839   2.64693   2.35475  -0.361163    -0.398568   -0.347803  
C -0.0963823  1.90973   1.81661  -0.443425     0.154722    0.316198  
C  0.0965728  0.846924  0.971447  0.0664455   -0.00343356 -0.353543  
C  1.39062    0.449067  0.602861  0.210259    -0.419617    0.0859131 
C  1.66448   -0.658636 -0.297814 -0.0011345    0.761349    0.441669  
C  0.752452  -1.33114  -1.01212  -0.143835    -0.0972951  -0.372354  
C  1.10753   -2.3423   -1.98524  -0.30573      0.0279807   0.103463  
C  2.34883   -2.97908  -2.05633   0.307523    -0.183962   -0.142727  
C  2.59974   -3.9559   -3.00098   0.530338     0.15574    -0.0462162 
C  1.6055    -4.34013  -3.89595  -0.306868     0.20549     0.00292595
N  1.83496   -5.34542  -4.88136   0.421941    -0.0739142   0.30229   
O  2.96804   -5.76711  -5.01474   0.159299     0.0440916   0.0424172 
O  0.888657  -5.74099  -5.52092  -0.448428    -0.0870054  -0.301856  
C  0.359008  -3.7126   -3.85065  -0.18118      0.0491711  -0.0219434 
C  0.142776  -2.71631  -2.92273  -0.266778    -0.41409    -0.358969  
C  2.46228    1.13333   1.18691  -0.0777396    0.490143    0.163989  
C  2.26667    2.23576   2.0059    0.168202    -0.725033   -0.430382  
H  0.203237   5.64496   3.05033   0.00174809   0.533469    0.103913  
H -1.0963     4.57758   3.64029   0.0699824    0.0913028  -0.0456288 
H -0.604766   4.56511   1.92334  -0.10001     -0.00352243  0.100118  
H  2.5798     3.33512   4.02879   0.475921    -0.286388    0.387471  
H  2.26723    5.06375   3.9813   -0.526524    -0.435763   -0.125341  
H  1.43898    4.01264   5.16934  -0.16081      0.134687   -0.0324739 
H -1.11631    2.13364   2.13981   0.388612     0.128071   -0.178011  
H -0.749285   0.312576  0.54137   0.155428     0.223981    0.319213  
H  2.71943   -0.867892 -0.43265  -0.105143    -0.0511277   0.0393951 
H -0.313978  -1.08127  -0.952909  0.543885    -0.15669    -0.0178351 
H  3.14571   -2.70424  -1.38101  -0.0790368   -0.0509199   0.0317653 
H  3.60228   -4.38495  -3.08721  -0.486747     0.00182943  0.065288  
H -0.441131  -3.99741  -4.53738   0.442029     0.0390025   0.173084  
H -0.814052  -2.22779  -2.94213  -0.171162     0.152932    0.162468  
H  3.47964    0.83959   0.976464  0.000886205 -0.0599191  -0.133123  
H  3.12377    2.77637   2.36657   0.164289    -0.0690669  -0.108102  
36
Energy=-232.766318182 Properties=species:S:1:pos:R:3:forces:R:3
C  5.93705   2.9602    -1.52083   -0.320684   0.109941   0.00812459
N  5.66954   1.96316   -0.52252    0.58218    0.120117   0.183577  
C  6.80949   1.34269    0.102425   0.516288  -0.0866006 -0.288977  
C  4.45311   1.34639   -0.450993  -0.777346   0.127366  -0.0639458 
C  3.25368   2.08716   -0.553084   0.350086   0.423225   0.0231579 
C  2.02056   1.49323   -0.465037  -0.650111  -0.528925   0.020912  
C  1.90332   0.10862   -0.270536   0.538562  -0.529278   1.00453   
C  0.695209 -0.688917  -0.0415273 -1.03808    0.841249  -0.722938  
C -0.373911 -0.276951   0.652412  -1.25075    2.39208    1.38723   
C -1.77096  -0.744455   0.786291   1.27978   -1.90008   -1.25335   
C -2.97716  -0.204923   1.23947    0.737646   0.427662   0.145354  
C -4.16282  -0.905452   1.12567   -0.305088  -0.172611   0.173026  
C -4.18072  -2.16583    0.535534   0.7364     0.350227   0.0230565 
N -5.3938   -2.90471    0.405763  -0.816055  -0.237822  -0.424662  
O -6.17267  -2.58164   -0.470861   0.254643   0.196414   0.173367  
O -5.574    -3.83225    1.15957    0.170767  -0.154566   0.224681  
C -2.9868   -2.73039    0.0823313 -0.198856  -0.331169   0.00167977
C -1.8109   -2.02797    0.238106  -1.1735    -0.921407  -0.222453  
C  3.08742  -0.617336  -0.101267   0.572191   0.311699  -0.474551  
C  4.33424  -0.0240658 -0.234853  -0.700797  -0.30827    0.0775979 
H  6.97217   3.24156   -1.42565    0.268992   0.320433   0.00351047
H  5.29439   3.84222   -1.40513    0.193661  -0.148843  -0.044347  
H  5.78884   2.53362   -2.51543   -0.0759097  0.115484  -0.221701  
H  6.47001   0.399163   0.475506   0.267998  -0.395358   0.487768  
H  7.68104   1.13529   -0.563559  -0.656904   0.312505   0.138654  
H  7.16268   1.93369    0.95174    0.0440588  0.186511  -0.0776587 
H  3.29776   3.17705   -0.624088   0.0475842 -0.44282   -0.174956  
H  1.1083    2.07692   -0.579304   0.269875  -0.0597929  0.0986501 
H  0.624982 -1.56673   -0.673511   0.228608  -0.10894    0.202962  
H -0.351169  0.652834   1.23396    0.876206   0.0949515 -0.285037  
H -3.00137   0.768668   1.70651    0.0816531  0.0708074 -0.0216379 
H -5.08074  -0.495544   1.55697    0.35875   -0.102671  -0.319316  
H -2.97197  -3.71549   -0.389147  -0.154011   0.323501   0.236295  
H -0.906205 -2.50887   -0.0856316 -0.0330591 -0.021284   0.00764977
H  3.05589  -1.67786    0.0984916 -0.123546  -0.0377076 -0.0302256 
H  5.21413  -0.639782  -0.174536  -0.101238  -0.236024   0.00396544
36
Energy=-232.628096556 Properties=species:S:1:pos:R:3:forces:R:3
C  7.05365   0.297087 -0.737796    -0.0223884 -0.0853215  -0.55613   
N  5.88071   1.06616  -1.04672      0.711114   0.321708    0.0919455 
C  6.07346   2.48181  -1.23074      0.491731   0.398478    0.180327  
C  4.62844   0.593525 -0.775272    -0.365827  -0.515265    0.0459756 
C  4.26385  -0.7326   -1.10124      0.302959   0.0609793  -0.340158  
C  3.00707  -1.22407  -0.856204    -1.19181   -0.448858    0.668213  
C  2.02458  -0.417657 -0.261959    -1.50717    2.80127     1.47054   
C  0.623937 -0.552122  0.295127     1.63839   -2.80716    -2.10233   
C -0.445185  0.228938  0.498126     0.558701   0.312256   -0.46801   
C -1.78587  -0.297436  0.644864     0.0221074  0.130351    0.473986  
C -2.09516  -1.65178   0.791372    -0.120835  -0.1785     -0.00976098
C -3.3982   -2.07303   0.976143    -0.240932  -0.368735   -0.296002  
C -4.43448  -1.146     1.03847      0.674071   0.5511     -0.115944  
N -5.78901  -1.54695   1.23548     -0.746974  -0.633666   -0.188419  
O -6.39224  -1.99276   0.277957     0.287474   0.107474    0.0359163 
O -6.26287  -1.44425   2.34269      0.0882462  0.22534     0.2364    
C -4.15209   0.212926  0.886305    -0.234297  -0.0934314   0.0553298 
C -2.84926   0.607095  0.66796     -0.273859   0.1277      0.110736  
C  2.36132   0.914995 -0.000397344  1.69284    0.687746   -0.253956  
C  3.6449    1.39888  -0.206891    -0.833539  -0.131136   -0.00916811
H  6.7344   -0.70391  -0.501634     0.114025  -0.367249    0.242315  
H  7.62808   0.716681  0.0978696   -0.142419   0.0136682  -0.0707503 
H  7.68823   0.252937 -1.62579      0.247483  -0.00354801  0.0405298 
H  5.24895   2.95931  -0.744051    -0.142776   0.77378     0.0292076 
H  7.00499   2.90951  -0.788622    -0.490865  -0.704323   -0.251714  
H  6.04305   2.75306  -2.28944      0.136455  -0.108588   -0.0731096 
H  4.97162  -1.36966  -1.63796     -0.198953   0.223969    0.318757  
H  2.75597  -2.25885  -1.08458      0.148725   0.193931   -0.0634138 
H  0.508317 -1.62924   0.258556    -0.896478  -0.30386     0.448094  
H -0.366957  1.32233   0.458295    -0.103518  -0.474647    0.00223579
H -1.31774  -2.4001    0.744324    -0.0377988  0.0675567   0.0693314 
H -3.62466  -3.14266   1.01101      0.0713833  0.443543    0.142708  
H -4.94476   0.962703  0.935745     0.23072   -0.373615   -0.0445712 
H -2.6736    1.65614   0.515701     0.191111   0.19469     0.0211977 
H  1.63029   1.59373   0.412548     0.167633  -0.110704    0.0418289 
H  3.87491   2.40855   0.0839988   -0.224721   0.0730736   0.117861  
36
Energy=-232.344456786 Properties=species:S:1:pos:R:3:forces:R:3
C  5.43226  -1.44875    3.75987   -0.0947806   0.0764237   0.0241115
N  4.51518  -0.358058   3.58159   -0.154324    0.758821   -0.493591 
C  4.09884   0.393645   4.73845   -0.0746051  -0.118231    0.342215 
C  3.74638  -0.267047   2.45646    0.020598   -0.165612   -0.929126 
C  4.30114  -0.487778   1.17533    0.33832     0.236195    0.146752 
C  3.55415  -0.383293   0.0298251 -0.91313    -0.116309   -0.998861 
C  2.1921   -0.0515977  0.0892187 -3.11692    -0.188689    1.50514  
C  1.02058  -0.0821053 -0.865415   2.54569     0.744645   -1.66967  
C -0.318416 -0.0451452 -0.861183  -1.17217    -0.894567    2.02086  
C -1.31698   0.0722217 -1.93834    1.88757     0.575649   -1.03348  
C -2.5702   -0.488202  -2.19663    0.319587   -0.128858    0.677558 
C -3.26593  -0.185569  -3.35156   -0.122461   -0.232503   -0.3498   
C -2.73443   0.705515  -4.27925    0.465637   -0.0261578   0.613258 
N -3.43967   1.03611   -5.47414   -0.353898    0.51862    -0.535944 
O -3.84461   2.1757    -5.60392    0.212798   -0.120721    0.231957 
O -3.57452   0.173361  -6.30989   -0.0637044  -0.396106   -0.011791 
C -1.47957   1.27247   -4.04801   -0.183181    0.272691   -0.261628 
C -0.788287  0.928883  -2.90588   -0.427874    0.428473   -1.06109  
C  1.65635   0.233837   1.34988    0.824561   -0.238905    1.34438  
C  2.40016   0.0846447  2.51128   -0.352449    0.438852   -0.39245  
H  6.29259  -1.05872    4.27697    0.624577   -0.0492438   0.149976 
H  5.7372   -1.89809    2.8062    -0.207752    0.244248    0.348422 
H  4.97329  -2.21454    4.38922   -0.00315977 -0.281198    0.0202803
H  4.79442   0.122742   5.50491    0.349019    0.010475    0.741579 
H  4.11639   1.50714    4.66121    0.0342934  -0.814271   -0.55034  
H  3.10089   0.0905106  5.06642   -0.00843439  0.0760005   0.19125  
H  5.37459  -0.668991   1.0768    -0.433397   -0.059134    0.069695 
H  3.99252  -0.589666  -0.945472   0.0347051   0.0329578   0.225336 
H  1.56326   0.0656606 -1.792     -0.657249   -0.432078   -1.07654  
H -0.886562 -0.110676   0.0748332  0.524719   -0.276193    0.224667 
H -3.01234  -1.18687   -1.50167    0.0481256  -0.00629014  0.091589 
H -4.20917  -0.695465  -3.56819    0.326907    0.324851    0.147603 
H -1.04045   1.97848   -4.75629   -0.273239   -0.297712    0.158955 
H  0.190854  1.35295   -2.77941    0.049485    0.0687344   0.117932 
H  0.626084  0.540463   1.45052    0.0762936  -0.0976855  -0.0446506
H  1.92052   0.239524   3.4615    -0.070155    0.13283     0.0154448
36
Energy=-233.371330682 Properties=species:S:1:pos:R:3:forces:R:3
C  3.65213    -4.30275   2.91669   -0.375313   0.0254807  0.412861 
N  2.29611    -4.00801   2.54656   -0.729518   0.0908552 -0.422717 
C  1.32843    -5.07152   2.64133   -0.117644  -0.402497  -0.223777 
C  1.99168    -2.94436   1.7458     0.320564   0.907369  -0.263054 
C  2.56799    -1.67375   1.97208    0.148241  -0.211963   0.461991 
C  2.26337    -0.586283  1.1938    -0.232464   0.4795    -0.622495 
C  1.3579     -0.697934  0.1278    -0.891079  -0.450035   0.241827 
C  0.837906    0.365227 -0.733251   1.1611     1.06225    0.119145 
C  0.651523    1.63474  -0.348682  -0.764283  -0.271632   1.11626  
C  0.267902    2.79235  -1.15768    0.469678  -0.121129  -1.17528  
C -0.960082    3.42861  -1.35415    0.0190364 -0.275968   0.340628 
C -1.09125     4.4709   -2.25188   -0.367619   0.0671126 -0.192439 
C  0.0117367   4.92258  -2.97059    0.301186  -0.364906   0.179344 
N -0.0934003   5.9962   -3.90362   -0.467823   0.228988   0.0718685
O -1.19447     6.47123  -4.10731   -0.0600852 -0.0964072  0.047033 
O  0.91979     6.39232  -4.43044    0.376546   0.0565856 -0.187628 
C  1.24829     4.29744  -2.7982     0.157515   0.178124  -0.0650716
C  1.34769     3.23683  -1.9232     0.170365   0.566603  -0.455895 
C  0.734551   -1.93698  -0.0565354  0.483707  -0.493462   0.185771 
C  1.0759     -3.04722   0.701889  -0.215699   0.481131  -0.316565 
H  4.27024    -3.49447   2.56411    0.338395   0.114775  -0.155314 
H  4.0063     -5.25597   2.50399   -0.122038   0.0934192 -0.0152334
H  3.71928    -4.33413   4.0065     0.168547  -0.183423   0.124155 
H  1.28693    -5.32289   3.68045   -0.171829  -0.446276   0.822794 
H  0.283347   -4.84964   2.31774    1.06882    0.261949   0.208272 
H  1.67448    -5.95298   2.09485   -0.0877536 -0.182141  -0.14389  
H  3.21563    -1.52248   2.83957   -0.0956151 -0.168014  -0.386086 
H  2.74335     0.376337  1.36395   -0.117648  -0.249751   0.0819189
H  0.812854    0.109358 -1.78624   -0.452758   0.0111046  0.0469826
H  0.752806    1.93166   0.702408  -0.0243327 -0.454002  -0.146882 
H -1.83876     3.10268  -0.817226   0.0497829 -0.0859775  0.0629531
H -2.07792     4.90187  -2.44514    0.46785   -0.0339044  0.13165  
H  2.13165     4.63415  -3.34524   -0.456019  -0.0417407  0.0983886
H  2.30445     2.75412  -1.84488    0.113507  -0.176755   0.160333 
H -0.00579352 -2.06776  -0.831384   0.0215473  0.115337  -0.0858274
H  0.626077   -3.9962    0.469389  -0.0868695 -0.0306034 -0.0560237
36
Energy=-232.956146647 Properties=species:S:1:pos:R:3:forces:R:3
C  4.30652   3.02754  -4.02791  -0.369625    0.0515032 -0.343962  
N  3.01696   3.07271  -3.39725  -0.660775    0.190875  -0.177448  
C  2.28245   4.3116   -3.44568   0.0554959   0.41467   -0.0456633 
C  2.65897   2.15679  -2.44953   0.0765236  -0.936895   0.285186  
C  2.89992   0.7774   -2.6419    0.00461869  0.193909  -0.370214  
C  2.53234  -0.163023 -1.71369  -0.130348   -0.714731   1.24474   
C  1.89733   0.215775 -0.521221 -1.81047     1.6699     1.02904   
C  1.33074  -0.448092  0.700654  1.42989    -2.0232    -1.7453    
C  0.073541 -0.68197   1.09944   0.218638    0.607031  -0.458157  
C -0.271874 -1.69676   2.07316  -0.158688    0.0625712  0.309987  
C  0.540311 -2.1139    3.13039   0.162307   -0.125922   0.0936113 
C  0.126976 -3.10061   4.00506   0.339524   -0.194498   0.202975  
C -1.12529  -3.69015   3.85872  -0.0654182   0.194585  -0.356209  
N -1.57495  -4.71056   4.74802   0.091047    0.127918   0.486469  
O -1.21313  -4.66162   5.90827   0.229933    0.0834716 -0.063168  
O -2.31134  -5.56143   4.3067   -0.302858   -0.231017  -0.298186  
C -1.9522   -3.29645   2.80477  -0.0520581  -0.168353  -0.074897  
C -1.50461  -2.33519   1.92385  -0.419232   -0.114805   0.188996  
C  1.59648   1.5725   -0.358282  0.446198    0.876338  -0.912767  
C  2.00791   2.52801  -1.27594  -0.250439   -0.369494   0.353741  
H  4.64286   2.00479  -4.00454   0.356973   -0.201706   0.0158904 
H  5.04256   3.6778   -3.53825  -0.0548769  -0.0228842  0.0299034 
H  4.19799   3.3279   -5.07251   0.142235    0.0501776 -0.0369643 
H  2.93781   4.99711  -3.94089   0.21511     0.75912   -0.324785  
H  1.32078   4.31287  -4.01255   0.583203   -0.558188   0.360729  
H  2.08672   4.69783  -2.44175  -0.0400901   0.160281  -0.264574  
H  3.31853   0.430547 -3.59022  -0.0454773   0.15034    0.412349  
H  2.75667  -1.21777  -1.86588  -0.0956279   0.232698  -0.109991  
H  2.14349  -1.04891   1.09225  -0.166061   -0.331777   0.644448  
H -0.773297 -0.14278   0.657456  0.415253   -0.296683  -0.00590571
H  1.52003  -1.68208   3.27279  -0.0507599   0.0837633 -0.0452506 
H  0.810641 -3.46438   4.77764  -0.398294    0.20929   -0.18332   
H -2.94169  -3.73843   2.6688    0.440705    0.0467383  0.149773  
H -2.15001  -2.08498   1.10202  -0.0528896   0.225427  -0.17277   
H  1.06661   1.91463   0.517951  0.045442   -0.0641838  0.0345725 
H  1.82183   3.56653  -1.06668  -0.12911    -0.0362687  0.147121  
36
Energy=-233.280610843 Properties=species:S:1:pos:R:3:forces:R:3
C  6.42534   0.756865  -2.34378    -0.486916  -0.119245   -0.388213 
N  5.52888   1.63806   -1.64946     0.231716   0.379726   -0.951758 
C  6.07688   2.89143   -1.19764     0.588798   0.24276     0.0555142
C  4.3622    1.18675   -1.10137    -0.487956  -0.410241   -0.155722 
C  3.50997   0.315773  -1.81753     0.233614   0.0868487  -0.419959 
C  2.32438  -0.135507  -1.29617    -0.481694  -0.2175      0.408775 
C  1.90999   0.254325  -0.0135865  -0.1166     0.920578    0.228209 
C  0.641799 -0.0530231  0.645178   -0.242557  -1.29234    -0.541156 
C -0.505973 -0.307204   0.00307362 -0.914484   0.90067    -1.57145  
C -1.81924  -0.752059   0.492916    0.999142  -0.512322    1.40507  
C -3.1267   -0.281439   0.349975    0.307068   0.236544   -0.364626 
C -4.1838   -0.896796   0.99292    -0.266169   0.274299    0.0819874
C -3.96627  -2.01834    1.78788     0.43812   -0.0183924  -0.0102653
N -5.03754  -2.67441    2.4633     -0.376522   0.234913   -0.248765 
O -6.14448  -2.17409    2.40122    -0.0114984  0.131337   -0.0359689
O -4.795    -3.70451    3.04733     0.166746  -0.364064    0.258255 
C -2.66729  -2.50293    1.95339     0.0289841 -0.246448    0.0794266
C -1.6239   -1.85195    1.33053    -0.638068  -0.705899    0.637427 
C  2.71774   1.16948    0.670372    0.697364  -0.172867   -0.140665 
C  3.93777   1.59058    0.16187    -0.619367  -0.0636375   0.218177 
H  7.20376   0.467479  -1.65821     0.679053  -0.253322    0.184561 
H  6.8621    1.23182   -3.23149    -0.112087  -0.0434912   0.178313 
H  5.88367  -0.142493  -2.64531     0.166247   0.113191   -0.0392919
H  6.10259   2.82886   -0.129886    0.404224   0.460151    0.865247 
H  7.11575   3.12072   -1.53575    -0.874903  -0.555015   -0.0810962
H  5.43592   3.73406   -1.4706     -0.0272453 -0.096348   -0.139312 
H  3.7539    0.0512037 -2.84968     0.0412694 -0.00556852  0.428882 
H  1.69778  -0.832391  -1.85088     0.192853   0.230277    0.0267359
H  0.728393 -0.266795   1.70428    -0.191207   0.448242    0.0728943
H -0.591861 -0.175869  -1.08255     0.520807   0.336421    0.180808 
H -3.33323   0.58883   -0.255471    0.0975294  0.0333855  -0.0440258
H -5.18653  -0.464481   0.927824    0.373556  -0.317413   -0.0455188
H -2.46794  -3.38402    2.56731    -0.255351   0.355231   -0.165519 
H -0.633739 -2.2279     1.5116      0.177091  -0.00719406 -0.110949 
H  2.42434   1.54056    1.64084    -0.0977152 -0.0917572   0.0413693
H  4.55897   2.23272    0.76081    -0.143843   0.108494    0.102607 
36
Energy=-233.754678784 Properties=species:S:1:pos:R:3:forces:R:3
C -3.86327   0.345604  -2.64943    0.202944    0.247603   0.267417 
N -2.55334   0.7199    -3.10347    0.888504    0.490853  -0.0349278
C -2.35192   0.911661  -4.51744   -0.00159515 -0.149415  -0.312741 
C -1.44643   0.520228  -2.3288     0.170497    0.0386551  0.846431 
C -1.45131   0.84644   -0.953535  -0.415322    0.278578   0.0840951
C -0.346539  0.673091  -0.159488   0.17837    -0.276487   0.167352 
C  0.844645  0.155577  -0.690498   0.474367    0.432775  -0.222522 
C  2.05894  -0.0470342  0.0830405 -0.634049   -0.389176  -0.139617 
C  2.1867    0.180465   1.39689   -0.463895   -0.818353   0.588151 
C  3.3059   -0.268531   2.20805    0.394393    0.6604    -0.210254 
C  4.11558  -1.37352    1.93458    0.115058   -0.122127  -0.134086 
C  5.2496   -1.63271    2.68045   -0.0373127  -0.564835   0.172464 
C  5.61985  -0.779837   3.71613   -0.313192    0.298109  -0.1311   
N  6.79186  -1.02328    4.49174    0.16319     0.297759   0.206709 
O  7.43219  -0.0627139  4.87487   -0.158795    0.113231  -0.0551183
O  7.07333  -2.1692     4.75375    0.0641025  -0.530836  -0.129628 
C  4.82238   0.326747   4.01462    0.0995594   0.109307   0.100504 
C  3.67676   0.545891   3.27982    0.237597    0.0602517  0.488884 
C  0.873858 -0.104494  -2.06501   -0.473192   -0.104736  -0.207303 
C -0.256191  0.0285721 -2.85851    0.605118    0.0279006  0.252142 
H -4.30197  -0.291156  -3.39895   -0.445326   -0.272451  -0.285753 
H -4.50244   1.22092   -2.47721    0.0108758  -0.0913855 -0.0510093
H -3.77719  -0.226332  -1.7228    -0.0317053   0.128818  -0.0584716
H -3.249     1.38102   -4.86333   -0.577268    0.3655    -0.500494 
H -1.50119   1.5612    -4.83449   -0.483909   -0.49152    0.813683 
H -2.25565  -0.0497706 -5.02905    0.0815759  -0.10969   -0.226153 
H -2.33072   1.32672   -0.516693   0.187169   -0.335796  -0.213814 
H -0.380878  0.899603   0.905164  -0.1475      0.0724505 -0.375675 
H  2.86823  -0.513555  -0.466774   0.0664366   0.163503   0.0713918
H  1.3528    0.575948   1.98969    0.436112    0.129323  -0.39161  
H  3.85757  -2.05958    1.14127   -0.0611188   0.0875638 -0.0430285
H  5.8245   -2.54521    2.49763   -0.0955248   0.462525   0.0429737
H  5.0914    1.01546    4.81852    0.0145286  -0.372036  -0.270064 
H  3.06613   1.38369    3.56228   -0.190857    0.174899  -0.114402 
H  1.77818  -0.459098  -2.53625    0.0814904  -0.0600098  0.102533 
H -0.203757 -0.259405  -3.89354    0.0586731   0.0488499 -0.0969583
36
Energy=-232.387203218 Properties=species:S:1:pos:R:3:forces:R:3
C  4.67107   4.40934  -1.89603   0.312986   -0.34082    0.349031 
N  4.211     3.12376  -2.34082   1.2474     -0.429323  -0.160001 
C  4.19874   2.89153  -3.76269   0.0416149   0.204875  -0.408527 
C  3.46935   2.30882  -1.53392   0.0808333  -0.117311   0.725154 
C  3.82706   2.10068  -0.182437  0.381282   -0.006481  -0.120507 
C  3.10949   1.27222   0.642083 -1.00551    -0.591209   0.803823 
C  1.97649   0.593852  0.167917 -2.83891    -0.584505  -2.24033  
C  0.836571 -0.227703  0.731503  2.47918    -0.105669   2.31499  
C -0.172822 -0.994461  0.298499  0.343434   -0.824717  -2.5242   
C -0.945109 -2.08897   0.917854  0.51296     1.26715    1.92075  
C -1.07475  -3.45341   0.647948  0.194421    0.309195  -0.518118 
C -1.72314  -4.29916   1.5276   -0.387797   -0.21755   -0.280603 
C -2.24825  -3.8063    2.7186    0.0778254   0.452263  -0.0693332
N -2.9218   -4.65439   3.64669   0.101638   -0.481075  -0.202734 
O -3.29152  -5.7461    3.25817   0.0250016  -0.0171081 -0.145763 
O -3.07466  -4.25356   4.77673  -0.0890624   0.273461   0.368187 
C -2.13898  -2.44459   3.00734  -0.15483     0.072491   0.211681 
C -1.51887  -1.61375   2.09873  -0.533503   -0.430842   0.93173  
C  1.65943   0.744494 -1.18654   0.906091    1.1303    -1.04898  
C  2.35823   1.61657  -2.00845  -0.23782    -0.570962   0.0270205
H  3.90417   5.1321   -2.11777  -0.268124    0.722637  -0.144002 
H  5.61299   4.69875  -2.37915  -0.223793   -0.155619   0.0684525
H  4.8138    4.38364  -0.813371  0.0639251   0.115821  -0.174689 
H  3.28745   3.3292   -4.11293  -0.754227    0.346433  -0.936206 
H  5.02915   3.35819  -4.34475  -0.339573   -0.261206   0.920901 
H  4.17352   1.82468  -4.00048   0.154221    0.100183   0.220369 
H  4.74708   2.54502   0.206118 -0.422102   -0.0708228 -0.121198 
H  3.3823    1.15101   1.68939   0.0746696   0.068145  -0.213375 
H  1.16727  -0.298911  1.76129  -0.795234   -0.637016   0.790521 
H -0.471429 -0.999479 -0.756972  0.452899    0.357154  -0.10871  
H -0.683484 -3.87088  -0.268144  0.124699    0.061171  -0.0221073
H -1.87969  -5.34792   1.25888   0.178547    0.395698   0.246781 
H -2.53735  -2.03132   3.93656   0.0521138  -0.324534  -0.327346 
H -1.48764  -0.565928  2.33462   0.149139    0.17648   -0.0558177
H  0.826457  0.209197 -1.6169    0.0935442   0.162497   0.062646 
H  2.02651   1.75706  -3.02195   0.00205643 -0.0491863 -0.139496 
36
Energy=-233.674046803 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0880368  2.30773   5.0789     0.42005   -0.0563515   0.263369   
N  1.28145    2.38745   4.28385    0.731181  -0.00372187 -0.134684   
C  2.16359    3.50678   4.49753    0.0153278  0.352591   -0.0134781  
C  1.39742    1.70654   3.10565   -0.308409  -0.809831   -0.423787   
C  1.00967    0.350949  3.00653    0.105766  -0.101505    0.549916   
C  1.13444   -0.359318  1.8399    -0.324697   0.0115583  -0.522179   
C  1.65625    0.243386  0.685271  -0.634424   0.147584    0.0310228  
C  1.65547   -0.401017 -0.627633   0.685312   0.11362     0.461121   
C  0.68741   -1.06157  -1.27634   -0.0679223  0.210209    0.340855   
C  0.870743  -1.62521  -2.59702   -0.237072  -0.0420012  -0.0629283  
C  2.10907   -1.88929  -3.18708    0.208508  -0.0227251  -0.175566   
C  2.1972    -2.45126  -4.44642    0.397422   0.30467    -0.269275   
C  1.04333   -2.78455  -5.14972   -0.34321    0.161882    0.303617   
N  1.10069   -3.36782  -6.45002    0.5411    -0.00954486 -0.175626   
O  2.01899   -3.04448  -7.17917    0.121203   0.0877293   0.123636   
O  0.246479  -4.16665  -6.75531   -0.475664  -0.151598   -0.000109307
C -0.20649   -2.52266  -4.58496   -0.113482  -0.13679    -0.0335793  
C -0.270152  -1.92931  -3.34227   -0.249851  -0.290794   -0.315863   
C  2.10377    1.56427   0.798175  -0.0399597  0.0612887   0.259285   
C  1.93645    2.29576   1.96492    0.308168  -0.378167   -0.438132   
H -0.484298   1.46745   4.72385   -0.361058  -0.121239   -0.0668342  
H -0.515983   3.22272   5.03074    0.0795523 -0.0565131  -0.0663862  
H  0.369755   2.11545   6.1166    -0.136038   0.085491    0.161487   
H  1.97496    3.81629   5.50416    0.0591485  0.408441    0.69578    
H  3.26115    3.32094   4.41398   -0.912448  -0.397905   -0.194102   
H  1.90743    4.33836   3.83555    0.0923306  0.221025   -0.00705491 
H  0.673897  -0.180321  3.90088    0.0107815  0.281898   -0.298862   
H  0.799155  -1.39342   1.77516    0.122846   0.25015     0.111483   
H  2.62729   -0.273108 -1.09034   -0.0674453 -0.0327095  -0.364192   
H -0.326726  -1.13369  -0.864588   0.509764   0.0131666  -0.0689278  
H  3.02579   -1.64034  -2.67304   -0.0581593 -0.0794606   0.0443624  
H  3.17569   -2.5773   -4.91893   -0.42838   -0.129035    0.178574   
H -1.12833   -2.77824  -5.11205    0.450848   0.0859975   0.0637852  
H -1.24736   -1.70598  -2.95531   -0.131236   0.0640783   0.236104   
H  2.55754    2.06281  -0.0451306 -0.0917012 -0.0606065  -0.147133   
H  2.22482    3.33193   1.97695    0.121848   0.0191187  -0.0456954  
36
Energy=-233.501478171 Properties=species:S:1:pos:R:3:forces:R:3
C  1.01401    2.17289    4.70565   1.40357    0.445762   1.03047  
N -0.301825   1.69999    4.50032  -0.506403   0.215566  -0.421836 
C -1.19896    2.41905    5.34433  -1.97253   -0.818308   0.130975 
C -0.70835    1.21027    3.2694    0.463914   0.525885   0.298066 
C  0.167009   0.450593   2.48607   0.424897   0.218109   0.586135 
C -0.181734  -0.0147019  1.24879  -0.127809   0.243743   0.250184 
C -1.46663    0.175361   0.756526 -0.789498   0.173604   0.209407 
C -1.87037   -0.399079  -0.510171 -1.37087    0.979859  -0.0419274
C -1.07232   -0.890648  -1.46625  -0.244632  -0.600097  -0.541287 
C -1.51273   -1.36142   -2.78389   0.154324   0.0104221  0.16105  
C -2.83203   -1.58994   -3.19626   0.010894   0.795584   0.506252 
C -3.15471   -1.86651   -4.5008   -0.683114  -0.386402  -0.262403 
C -2.14733   -2.06663   -5.45454  -0.527858   0.0400591  0.0855973
N -2.45741   -2.35523   -6.83749  -1.12398    0.0309922  0.956565 
O -3.63907   -2.59989   -7.08199   0.968717   0.140048  -0.119031 
O -1.55537   -2.31945   -7.64039   0.0596416 -0.093739  -0.270534 
C -0.823257  -1.96792   -5.03921   0.227805  -0.266699  -1.25534  
C -0.539967  -1.60622   -3.76295   0.428635   0.0314691  1.02632  
C -2.35956    0.951817   1.5644   -0.130143  -0.681294  -1.84937  
C -1.95863    1.52231    2.72994   0.533447  -0.941067  -0.256385 
H  1.03019    2.935      5.50787  -0.160394  -0.379459  -0.167928 
H  1.48529    2.68511    3.8802    0.0158441 -0.149856  -0.76031  
H  1.66312    1.38611    5.06551   0.413009  -0.393577  -0.0819578
H -0.984988   3.47364    5.40823   0.133485   0.357072   0.117872 
H -2.21687    2.31167    4.9361    0.222929   0.176575   0.463233 
H -1.25984    1.95368    6.34632   0.383848   0.315786  -0.216176 
H  1.15246    0.235042   2.87252   0.0315052  0.058277  -0.0122783
H  0.571259  -0.488667   0.663294  0.219758  -0.42394   -0.211575 
H -2.94321   -0.250924  -0.765094  0.712753  -0.205598   0.330345 
H -0.019064  -0.964516  -1.2356    0.0625982 -0.0756431 -0.365715 
H -3.63079   -1.40709   -2.49744  -0.129413  -0.147162   0.09802  
H -4.23298   -1.96014   -4.71447   0.824402  -0.0135107 -0.331063 
H -0.0529378 -2.18111   -5.79207  -0.234708   0.18785    0.486685 
H  0.463511  -1.53226   -3.40293   0.624332   0.0569714 -0.243033 
H -3.36207    1.16719    1.15689   0.586887  -0.145656   0.277136 
H -2.60964    2.1555     3.24514  -0.905836   0.718372   0.39384  
36
Energy=-232.706460885 Properties=species:S:1:pos:R:3:forces:R:3
C -3.30533   -3.76833  -3.90443   -0.424118    2.79188    -1.3821    
N -3.07272   -3.73896  -2.50828   -0.27043    -0.895431    0.426236  
C -2.87581   -5.08765  -2.08586   -1.06904    -0.959804    1.09304   
C -2.42432   -2.71133  -1.84207    0.00195604  0.00487613 -0.914596  
C -2.64711   -1.3796   -2.20785   -0.372984   -0.685448   -0.363498  
C -1.99558   -0.340673 -1.60359    0.504585    0.104222    0.572597  
C -1.14532   -0.566635 -0.528685   0.369665   -2.3913      0.573555  
C -0.426555   0.455998  0.215446   0.15522     1.70787    -0.749301  
C -0.93383    1.13915   1.24916    0.459039    0.664917   -1.84758   
C -0.360445   2.44317   1.66899    0.20003    -0.400494    1.53873   
C  0.132521   3.57498   1.00658   -1.0193     -1.05136    -0.668694  
C  0.524716   4.70488   1.67884    0.603401    0.594595    0.0176623 
C  0.573877   4.7169    3.07952    0.109857    0.176394   -0.986131  
N  0.98518    5.90787   3.79032   -0.78857    -0.43635     0.848905  
O  0.300536   6.18665   4.77496    0.757166   -0.0729004  -0.795704  
O  1.95737    6.51173   3.40329   -0.154521    0.0937402  -0.0825985 
C  0.207192   3.55886   3.7577     0.305155    1.10326     1.22578   
C -0.259734   2.48934   3.06631   -0.15838    -0.528104   -0.270873  
C -0.923147  -1.93237  -0.156849   0.738787    1.75268     0.330456  
C -1.47153   -2.96244  -0.851757  -0.86289     0.515169   -0.224396  
H -3.78013   -2.80826  -4.18273    0.0919103  -0.102619   -0.107519  
H -3.98268   -4.49908  -4.32041   -0.0235379  -0.511678    0.590328  
H -2.37371   -3.77977  -4.45381    0.497909   -0.328305   -0.425285  
H -1.85017   -5.37271  -1.9161     0.463108   -0.26223    -0.259715  
H -3.4216    -5.23527  -1.14001    0.23796    -0.0431028   0.12233   
H -3.37724   -5.77202  -2.79612    0.572907    0.295168    0.323821  
H -3.35133   -1.17163  -3.00015    0.0655092   0.0777267  -0.00204563
H -2.12986    0.635509 -2.00793   -0.103425    0.61847     0.0549403 
H  0.481642   0.870512 -0.275744  -0.501117   -0.410919    0.349644  
H -1.85591    0.770248  1.67541    0.125284    0.318591    0.358703  
H  0.0724576  3.61174  -0.0680535  0.105512   -0.0472947  -0.202119  
H  0.830602   5.55386   1.0442    -0.138849   -0.31701     0.792597  
H  0.304882   3.57575   4.85123   -0.154031   -0.174423   -0.500609  
H -0.538877   1.57815   3.54991   -0.125656   -0.163546    0.618838  
H -0.199396  -2.13127   0.651922  -0.482405    0.111205   -0.476686  
H -1.21443   -3.94445  -0.607357   0.284291   -1.14845     0.421296  
36
Energy=-232.924551297 Properties=species:S:1:pos:R:3:forces:R:3
C -6.90519   0.0604156 -0.255176   0.0277795    2.7185     1.02804   
N -6.02365  -0.941336   0.215721  -0.454423    -0.713358   0.30047   
C -6.64606  -2.20105   -0.0334482  1.48189     -1.83884   -0.467356  
C -4.64489  -0.802897   0.226002  -0.689428     0.313555  -0.434722  
C -4.05893   0.416637   0.581454  -0.855887     0.0968045 -0.019211  
C -2.70507   0.605628   0.563453  -0.135907    -0.296778  -0.217854  
C -1.84635  -0.447484   0.275385  -0.35419     -0.614879  -0.195585  
C -0.412342 -0.254573   0.342517   1.26821     -1.28035   -0.363869  
C  0.284404  0.860778   0.0912449 -0.140287     0.939003   0.349478  
C  1.73461   1.14699    0.0672282  0.601134    -1.12175    0.098628  
C  2.61474   0.833457   1.1112    -0.901433    -0.616851  -0.196245  
C  3.97535   0.800301   0.937775   0.895986     0.120913   0.349218  
C  4.54752   1.21694   -0.271983  -0.457528    -0.522146   0.716627  
N  5.97842   1.16682   -0.478247   0.212391     1.21873    0.121121  
O  6.53232   2.26457   -0.542156  -0.346261    -1.13572   -0.0928282 
O  6.51876   0.0893128 -0.559483  -0.0627696    0.154114   0.071181  
C  3.69697   1.65264   -1.28301    1.51355      0.321573  -0.388021  
C  2.35307   1.58926   -1.11034   -1.54705      0.288506   0.29866   
C -2.45219  -1.69478   -0.0852773  2.03099      0.728363   0.021119  
C -3.79899  -1.83205   -0.194601   0.0314315    0.658837   0.767815  
H -7.22402   0.681485   0.603462  -0.0275477    0.117602   0.0267108 
H -7.8441   -0.220058  -0.708626   0.236333    -0.621167  -0.330492  
H -6.37656   0.74538   -0.904215   0.0802177    0.271849  -0.528028  
H -7.71801  -2.14541   -0.132582  -0.0621852    0.0504927  0.386915  
H -6.24328  -2.56703   -0.991648  -0.396008    -0.337378  -0.247963  
H -6.34361  -2.97346    0.698777  -0.312334     0.392636   0.00895491
H -4.70225   1.23496    0.87023   -0.0268928    0.0299365 -0.0373761 
H -2.33612   1.58965    0.736754   0.317777     0.369498   0.315468  
H  0.160755 -1.2015     0.455643  -0.313603     0.62119    0.0415443 
H -0.282732  1.763     -0.08864   -0.215394     0.174889  -0.236145  
H  2.20665   0.473075   2.04038   -0.0721671    0.0578041  0.169943  
H  4.5589    0.474347   1.81545   -1.55673e-05  0.24562   -0.809892  
H  4.17149   2.02374   -2.20103   -0.46938     -0.183068   0.326247  
H  1.66779   1.92628   -1.85791   -0.0308925    0.0663878 -0.68098   
H -1.78405  -2.52165   -0.380873  -0.410674     0.473173   0.203541  
H -4.19915  -2.72956   -0.547454  -0.41543     -1.14769   -0.355116  
36
Energy=-232.690115494 Properties=species:S:1:pos:R:3:forces:R:3
C  3.79354    2.68953   -1.50003   0.98604    -0.338402   -1.93427  
N  3.37046    1.71521   -0.566848 -0.126261    0.202105    0.454504 
C  4.11567    1.90165    0.634929  0.0930878  -1.66842     1.17194  
C  2.06567    1.24982   -0.532269  0.169322    0.691321   -0.289054 
C  1.36672    1.01452   -1.72099   0.711598    0.119727   -0.0456015
C  0.0653677  0.595702  -1.72878  -0.176988   -0.094839    0.371215 
C -0.590145   0.297383  -0.541043 -0.148527    0.838988    1.73584  
C -1.99613   -0.0874851 -0.497932 -0.449735   -1.98269    -1.13531  
C -2.77975   -0.320286   0.56242  -0.47096     0.0678329   2.11837  
C -4.07124   -1.03909    0.892359 -0.0138176   0.205152   -2.55036  
C -5.29528   -0.481993   1.28499   1.02229     0.725364   -0.335967 
C -6.49383   -1.10765    1.05153  -0.808153   -0.187682    0.391498 
C -6.52646   -2.40664    0.526142  0.0220772   0.688205    0.427227 
N -7.78078   -3.08387    0.28055  -0.284952    0.838007   -0.892383 
O -8.54431   -2.52311   -0.505914  0.537127   -0.582172    0.904627 
O -7.9734    -4.14277    0.829383 -0.0110298   0.00651083 -0.0885515
C -5.31496   -3.02989    0.244641 -1.16799    -1.18833     0.0290269
C -4.15179   -2.35056    0.404172  1.04527     0.380314    0.305546 
C  0.131654   0.537759   0.673072 -1.72897    -0.294582   -0.395778 
C  1.37623    1.08154    0.671041 -0.0623712  -0.629897   -0.865558 
H  4.84366    2.50171   -1.79432  -0.111861   -0.222339    0.150284 
H  3.81239    3.72548   -1.19622  -0.551493    0.398816    0.588678 
H  3.23192    2.58875   -2.41888  -0.221068    0.268043   -0.192457 
H  4.08564    2.90867    1.01836   0.131444    0.518797    0.0351601
H  3.69682    1.23948    1.4098    0.314057    0.203812   -0.0905956
H  5.1551     1.54427    0.507955 -0.276633    0.473306   -0.189977 
H  1.87379    1.17918   -2.6605   -0.0934125  -0.0354134  -0.0365054
H -0.437123   0.545238  -2.66655  -0.365356   -0.245667   -0.42427  
H -2.32554   -0.498642  -1.47791  -0.0767798   0.518909    0.522056 
H -2.41874    0.0194068  1.52278   0.415067    0.452821    0.246827 
H -5.30751    0.528896   1.65612  -0.00534841  0.152395    0.124674 
H -7.39236   -0.539181   1.34577   0.341036   -0.695546   -0.357009 
H -5.36522   -4.06588   -0.115715  0.254664    0.498575    0.120268 
H -3.20108   -2.7988     0.211054  0.247203   -0.457959   -0.432584 
H -0.398644   0.368397   1.62575   0.448663    0.121145   -0.591539 
H  1.83386    1.32612    1.57709   0.41275     0.253789    1.15003  
36
Energy=-233.068438411 Properties=species:S:1:pos:R:3:forces:R:3
C  2.03138   -2.41708     4.20695   -1.05129     1.37843     2.11733  
N  2.21961   -1.77093     2.96252    0.405971   -0.120869   -1.01174  
C  3.40681   -2.26383     2.3392     0.127567   -1.63116    -0.661736 
C  1.16993   -1.32244     2.17685    0.00892402 -0.502155    0.604892 
C  0.0562005 -0.713344    2.7647     0.563909   -0.171424    0.502557 
C -1.01741   -0.295655    2.02857   -0.163657   -0.204772   -0.456088 
C -1.00178   -0.379597    0.642159   0.742736   -1.15136    -1.43493  
C -2.11162   -0.00153287 -0.225161  -0.577218    0.987302    1.81922  
C -2.03064    0.590009   -1.42354   -0.87844     0.37192     0.609962 
C -3.17624    1.29544    -2.02568    0.373712   -0.61321    -0.905998 
C -4.34847    1.81837    -1.46422    0.959864   -0.0435168   0.7326   
C -5.25742    2.53522    -2.20069   -0.723874    0.0787604   0.13666  
C -5.1097     2.6553     -3.5893    -0.488488    0.218985    0.850263 
N -6.0624     3.41856    -4.36563    1.12283    -0.523085   -0.724998 
O -5.68544    3.71038    -5.50084   -0.602682    0.0152911   0.733312 
O -7.13522    3.68691    -3.87916   -0.0503356   0.143821    0.0243241
C -4.01686    2.03634    -4.18764   -0.57532     0.628281   -1.19422  
C -3.09001    1.41062    -3.41997    0.523326   -0.400904    0.250368 
C  0.142662  -1.00186     0.0455948 -1.45397     0.515528   -0.560423 
C  1.14155   -1.53418     0.796283  -0.401711    0.966081    0.466611 
H  2.31681   -1.72261     5.0199    -0.00177058  0.043325    0.05342  
H  2.60096   -3.30429     4.43989    0.0692362  -0.384446   -0.620541 
H  0.978758  -2.60618     4.36854   -0.396634   -0.328046    0.0468807
H  4.27298   -1.62534     2.40317    0.0761259   0.512394   -0.0771933
H  3.6435    -3.19783     2.87394    0.462875    0.173576   -0.371213 
H  3.216     -2.58956     1.29913    0.541       0.381657    0.448124 
H  0.045555  -0.579147    3.83651   -0.0262125  -0.00251208  0.0119734
H -1.87546    0.0559793   2.55255   -0.465439    0.390388    0.106886 
H -3.08346    0.0626977   0.312715   0.613864   -0.180579   -0.410698 
H -1.06458    0.585831   -1.90802   -0.266958    0.201625   -0.365295 
H -4.4729     1.77602    -0.395334  -0.10257    -0.0959711   0.159669 
H -6.10625    2.95259    -1.6329     0.409065   -0.0689592  -0.775111 
H -3.95209    2.09984    -5.28191    0.137209   -0.096512    0.534472 
H -2.24427    0.912864   -3.84309    0.292705   -0.00161146 -0.588383 
H  0.139737  -1.13544    -1.04968    0.0338912   0.0146114   0.718095 
H  1.91397   -2.05927     0.329568   0.761757   -0.500882   -0.769046 
36
Energy=-232.062288601 Properties=species:S:1:pos:R:3:forces:R:3
C  1.5327   -3.65096  -3.62248    1.29862    2.61956   -0.203716 
N  0.319964 -3.67797  -2.89251   -0.29878   -0.514116   0.0733986
C  0.151056 -5.00351  -2.39215   -1.42384   -1.12032   -0.608115 
C -0.202061 -2.60538  -2.18731    0.83346    0.0171414 -0.326007 
C -0.090642 -1.30539  -2.69185    0.250151  -0.699823  -0.534905 
C -0.555068 -0.217166 -2.00697   -0.24351   -0.273727   0.334056 
C -1.24475  -0.373706 -0.81146    1.18772   -1.07826    0.172166 
C -1.7078    0.805038 -0.0975589 -2.11691    0.622208   0.851495 
C -1.2871    1.36557   1.04324    0.325301  -1.39492    2.80044  
C -2.00815   2.17727   2.13349   -0.157426   1.0524    -2.83046  
C -1.86655   2.50687   3.48779    1.35485   -1.00662   -1.02309  
C -2.4143    3.64355   4.02665   -0.491603   0.410095   0.597946 
C -3.26051   4.45646   3.26011    0.482353  -0.679007   0.520903 
N -3.85068   5.65363   3.81766    0.945204   0.786949  -0.100837 
O -3.08267   6.60448   3.96598   -0.876524  -0.916333   0.0343422
O -5.03354   5.64696   4.06343    0.127456   0.0510023 -0.0316017
C -3.51647   4.07972   1.94559   -1.1359     1.28999    0.331919 
C -2.88919   2.99926   1.41735   -0.296727  -0.375053   0.0404882
C -1.35808  -1.70768  -0.301037  -0.361706   2.20514    0.952761 
C -0.775123 -2.76486  -0.923281  -0.204412   0.485793  -1.01479  
H  1.87742  -2.59956  -3.64097    0.129937  -0.162329  -0.0198989
H  1.51831  -3.91592  -4.66911   -0.58738   -0.576917  -0.26686  
H  2.32627  -4.18806  -3.12084    0.212789  -0.409449   0.160378 
H  0.444702 -5.1472   -1.36495    0.458     -0.132544   0.359377 
H -0.915279 -5.26966  -2.47222    0.0115093 -0.021791   0.24622  
H  0.658968 -5.71953  -3.06565   -0.0700113  0.387938   0.511551 
H  0.386666 -1.16158  -3.65019    0.0115725  0.0531922 -0.0081243
H -0.336383  0.749195 -2.39784   -0.124532   0.562967  -0.139441 
H -2.6992    1.12379  -0.489271   0.483629  -0.136569   0.129137 
H -0.357589  0.999565  1.45563    0.408516  -0.23788   -0.11662  
H -1.19299   1.92451   4.09358    0.0488497 -0.164764   0.171193 
H -2.17716   3.82876   5.08804   -0.376706   0.21124   -0.726348 
H -4.22382   4.70296   1.38267    0.390032  -0.378144   0.0629056
H -3.06928   2.67091   0.416448  -0.290117   0.537435  -0.365669 
H -1.84522  -1.84051   0.680057   0.276649   0.0860154 -0.593665 
H -0.80222  -3.70701  -0.474075  -0.180531  -1.1005     0.559482 
36
Energy=-232.166690267 Properties=species:S:1:pos:R:3:forces:R:3
C  3.18401  -1.74747   -3.24743   -1.19247     2.20969    -1.01135   
N  2.65645  -2.21352   -2.0193    -0.0722535  -0.702741    0.689162  
C  3.666    -2.92824   -1.30447    1.3094      0.762443    0.714124  
C  1.6295   -1.59976   -1.32008    0.440866    0.24088    -0.686453  
C  0.561127 -1.01046   -2.00438    0.590229   -0.272935   -0.453879  
C -0.449133 -0.359216  -1.35304   -0.0501511  -0.1045      0.360377  
C -0.499161 -0.337475   0.0349222  0.631775   -1.13106     1.09488   
C -1.59394   0.246983   0.78411   -0.0451277   1.40638     0.620245  
C -2.84658   0.386389   0.332392  -0.954942    2.05688    -2.37394   
C -3.91618   1.42365    0.701212   0.738486   -1.78941     1.91636   
C -4.88243   2.2512     0.114412   1.00015    -1.42957    -0.975009  
C -5.95238   2.74235    0.818974  -0.46245     0.721064    0.319212  
C -6.04409   2.54121    2.20303    0.21008     0.228456   -1.03766   
N -7.16601   3.06044    2.95421   -0.666568   -1.01378     0.231064  
O -8.06877   2.25339    3.17704    0.814324    0.960721   -0.156222  
O -7.12669   4.20829    3.32902   -0.0907665  -0.126891   -0.109557  
C -5.02807   1.82684    2.82978   -1.09006     0.57817     1.29404   
C -4.03082   1.27977    2.09078    0.413311    0.290042   -0.00182404
C  0.596365 -0.944988   0.730338  -1.33187     1.26833     0.474566  
C  1.66105  -1.47012    0.0705324 -0.861915   -0.0970468  -0.628234  
H  2.73956  -0.751871  -3.43685    0.0771315  -0.00987427 -0.0585488 
H  2.94492  -2.29113   -4.14915   -0.0478749  -0.821572   -0.059994  
H  4.2492   -1.56518   -3.20265    0.301222   -0.135924   -0.046185  
H  3.60577  -4.00356   -1.34998   -0.368896   -0.351663    0.0623003 
H  4.61585  -2.62934   -1.77646    0.0957886  -0.501322    0.389374  
H  3.75795  -2.56853   -0.262155  -0.0113514  -0.635126   -0.442834  
H  0.543373 -1.06713   -3.08299    0.00991919  0.0574347  -0.024084  
H -1.16853   0.161069  -1.94145   -0.538105    0.162238   -0.154762  
H -1.32112   0.794356   1.71356    0.0144684  -0.52679    -0.583887  
H -3.08423  -0.0893986 -0.608437  -0.00471815 -0.219902   -0.207297  
H -4.86148   2.39357   -0.952865   0.0441534   0.129495   -0.194683  
H -6.68105   3.32634    0.231526   0.274205   -0.334342    0.722904  
H -5.09521   1.7284     3.92131    0.188946   -0.131827   -0.502403  
H -3.22631   0.735659   2.5366    -0.106403   -0.245829    0.648296  
H  0.603891 -0.877601   1.83165   -0.00740767 -0.101125   -0.669008  
H  2.48133  -1.82206    0.612255   0.748861   -0.388986    0.840898  
36
Energy=-232.904683149 Properties=species:S:1:pos:R:3:forces:R:3
C -2.42706  -5.62478   0.679403  -0.848271   -0.155626  -2.07726   
N -1.51752  -4.68239   1.21432    0.485418    0.371159   0.43809   
C -0.359262 -5.35421   1.70879    0.193074   -0.804069   1.43777   
C -1.39422  -3.38352   0.747417  -0.440625   -0.614457  -0.382423  
C -2.52114  -2.6783    0.311906  -0.0729446  -0.788333   0.302026  
C -2.4354   -1.41129  -0.194372   0.533213    0.43171   -0.250395  
C -1.22209  -0.735236 -0.210454   1.94241    -1.10434    0.481966  
C -1.00623   0.613901 -0.714228  -1.62433     0.527313  -0.79594   
C -0.841079  1.7018    0.0485345 -0.887779   -0.19663   -1.17064   
C -1.03675   3.06308  -0.489934   1.12843     0.402686   0.532696  
C -1.80379   3.56727  -1.54835   -0.375086   -1.15802    0.61492   
C -1.89998   4.91092  -1.80876   -0.0925777   0.421036  -0.65321   
C -1.1153    5.82995  -1.09874   -0.656934   -0.317189  -0.681194  
N -1.22053   7.24743  -1.36808    0.654625   -0.179782   1.15765   
O -0.921712  7.97618  -0.421716  -0.295935   -0.294184  -0.91356   
O -1.55427   7.61102  -2.47081   -0.147519    0.0405828  0.0305893 
C -0.250982  5.33891  -0.125465   0.217035    1.53511    0.152474  
C -0.245046  4.01457   0.167808   0.119213   -0.661116   0.192504  
C -0.07192  -1.46163   0.239337  -0.391305    1.61072   -0.813059  
C -0.148781 -2.76508   0.613212  -0.962984    0.28081    0.36349   
H -2.26804  -5.67033  -0.414796  -0.0392749  -0.160784  -0.200349  
H -3.47909  -5.39494   0.758394  -0.309959    0.265838   0.585564  
H -2.24734  -6.63479   1.02213   -0.200824    0.0722972  0.414342  
H  0.58393  -5.03021   1.29961    0.185736   -0.227819  -0.295473  
H -0.318706 -5.19789   2.79885    0.252673    0.109472   0.00890939
H -0.498441 -6.44628   1.59802    0.537507    0.5955    -0.150031  
H -3.48691  -3.15854   0.371619   0.00667177  0.0308181 -0.0576559 
H -3.31581  -0.979143 -0.609786  -0.404927    0.467881  -0.0823935 
H -1.28356   0.773254 -1.77988    0.279405   -0.167485   0.6532    
H -0.642671  1.53893   1.09835    0.103633    0.454368  -0.0211159 
H -2.44669   2.89241  -2.08781   -0.0275924  -0.124403  -0.179195  
H -2.58723   5.18906  -2.62571    0.544249    0.268997   0.630124  
H  0.3912    6.07258   0.379481  -0.259871   -0.474746  -0.115753  
H  0.413163  3.59769   0.899263   0.37066     0.245512   0.476133  
H  0.908822 -0.960747  0.170404  -0.608572   -0.315107   0.068148  
H  0.72462  -3.28682   0.848017   1.09335    -0.387714   0.299057  
36
Energy=-232.985409846 Properties=species:S:1:pos:R:3:forces:R:3
C -6.90975  -0.398307 -0.117374   0.891906   2.54501     0.479952  
N -5.89866  -1.36465  -0.335944   0.309548  -0.943525   -0.0353091 
C -6.40038  -2.41142  -1.169     -0.748871   0.266093   -1.41838   
C -4.53914  -1.09639  -0.335736  -0.672596   0.536274    0.0345024 
C -4.00132  -0.168121  0.562056  -0.744349  -0.0343217   0.0594063 
C -2.67292   0.154881  0.565531  -0.0232403 -0.253523   -0.237048  
C -1.78158  -0.502719 -0.272619  -0.172307  -0.910995   -0.537651  
C -0.354238 -0.260668 -0.221168   1.17837    0.364154   -1.10303   
C  0.280156  0.517019  0.66503    0.0505851  0.27988     1.11771   
C  1.6836    0.974775  0.844376   0.629497  -0.673712   -1.36616   
C  2.75267   0.135123  1.18331   -0.811379  -0.435696   -0.470291  
C  4.05994   0.486053  0.958951   0.774523  -0.172501    0.437708  
C  4.38184   1.77104   0.501061   0.151253  -0.994405    0.171456  
N  5.75779   2.13936   0.248148  -0.797994   1.11124     0.129034  
O  5.94463   3.34506   0.0828579  0.275126  -0.971102    0.00843779
O  6.60494   1.27807   0.23709    0.0237703  0.0488544  -0.024168  
C  3.3408    2.6661    0.276259   1.19885    0.831273   -0.106701  
C  2.05528   2.25904   0.423331  -1.36306   -0.222963    0.475489  
C -2.33781  -1.45431  -1.188      1.80815    0.977591    0.152256  
C -3.67635  -1.66779  -1.27418    0.132905   0.222343    1.01534   
H -6.41219   0.58895  -0.068473  -0.111956   0.00500782 -0.0270492 
H -7.46384  -0.432532  0.808715  -0.227804  -0.704209    0.390538  
H -7.59516  -0.315924 -0.950021  -0.267869  -0.0911933  -0.162442  
H -6.44357  -3.39468  -0.729293   0.36002   -0.287807    0.259454  
H -7.43234  -2.11238  -1.41386    0.162074  -0.637247   -0.0183263 
H -5.88406  -2.42442  -2.14752   -0.190136  -0.364644    0.364732  
H -4.66321   0.312666  1.2675    -0.0104348  0.0505509  -0.00109654
H -2.35417   0.949705  1.19886    0.257039   0.241101    0.387413  
H  0.225899 -0.608404 -1.10459   -0.395519  -0.0482782   0.718628  
H -0.308139  0.909773  1.48213   -0.313313   0.106323    0.177644  
H  2.53853  -0.871285  1.50124   -0.0539488 -0.122097    0.135286  
H  4.80865  -0.285795  1.2055    -0.143296   0.798926   -0.324202  
H  3.62158   3.68223  -0.0308335 -0.333872  -0.472554    0.0739823 
H  1.2293    2.92016   0.272547  -0.161411   0.551672   -0.377472  
H -1.65147  -1.93615  -1.90512   -0.424914   0.246622    0.453529  
H -4.05113  -2.30122  -2.01478   -0.23535   -0.842139   -0.833164  
36
Energy=-232.892490192 Properties=species:S:1:pos:R:3:forces:R:3
C -2.04809  -1.13449    5.65474   2.27083   -1.29841    0.699626  
N -2.74082  -1.33983    4.43849  -0.725469   0.760462  -0.194439  
C -4.13314  -1.13158    4.67295  -1.29069   -1.32304    0.281285  
C -2.20595  -1.01497    3.20211   0.296806   0.322735   0.682118  
C -0.856529 -1.26183    2.92808  -0.261924  -0.285578   0.729855  
C -0.281617 -0.91769    1.73643  -0.30113    0.0643188 -0.313265  
C -1.04813  -0.386101   0.707208 -1.28863    1.20762    0.0259142 
C -0.445843  0.0480888 -0.547221  0.667959  -1.60724   -0.952967  
C -0.912608  0.883731  -1.4834   -0.278784   0.802279   0.132757  
C -0.429478  1.18158   -2.84445   0.79974   -0.648127  -0.273409  
C  0.916326  1.38576   -3.17602  -0.294133  -0.709891   0.804842  
C  1.36356   1.36119   -4.47287   0.603345   0.339004  -0.714257  
C  0.455064  1.26436   -5.53576   0.509581  -0.191148   0.847761  
N  0.908702  1.21499   -6.90842   0.0237436  1.23668   -0.339251  
O  0.892692  2.29354   -7.50208   0.0286228 -1.17887    0.394191  
O  1.27124   0.155893  -7.36281  -0.0574743  0.190602   0.0687491 
C -0.900662  1.18638   -5.23352   0.229557   0.11953   -1.57404   
C -1.30259   1.12414   -3.9395   -0.52072    0.299834   1.51925   
C -2.43006  -0.138031   0.992802  1.20688    0.63493   -1.36479   
C -2.95807  -0.359138   2.22446   0.675871  -0.845537  -0.107238  
H -1.77425  -2.11632    6.08563   0.0282455 -0.0752481 -0.0287635 
H -2.54773  -0.644018   6.47671  -0.408088   0.577816  -0.309352  
H -1.10098  -0.649224   5.46137   0.331638   0.421493   0.0887885 
H -4.5634   -0.267086   4.19386  -0.114721   0.459256   0.169965  
H -4.67612  -2.01784    4.30683  -0.147538   0.153387  -0.176429  
H -4.32273  -1.13053    5.76305  -0.0492682  0.271186  -0.671732  
H -0.251582 -1.73187    3.68967   0.0382444  0.0253445  0.017768  
H  0.772815 -1.03258    1.63934   0.516085  -0.152881  -0.283261  
H  0.376765 -0.641212  -0.84064  -0.165005   0.750669   0.182836  
H -1.75864   1.49948   -1.21305  -0.321087   0.0251408  0.00992529
H  1.64361   1.42535   -2.38275   0.0805892  0.127202   0.12293   
H  2.45404   1.46735   -4.60202  -0.756093  -0.112424  -0.358121  
H -1.59515   1.16501   -6.08374   0.128738  -0.0608081  0.590379  
H -2.33484   1.0767    -3.66696  -0.595003  -0.206268  -0.264594  
H -3.03618   0.345065   0.207482  0.332919  -0.359696   0.524971  
H -3.94541  -0.081434   2.41997  -1.19364    0.265693   0.0319994 
36
Energy=-232.89147508 Properties=species:S:1:pos:R:3:forces:R:3
C -6.68777   1.61482    0.00171043  1.5398     0.515867   0.6762   
N -6.00938   0.605097  -0.790663   -4.42052    0.610625  -0.406176 
C -6.7045    0.185191  -1.99918     1.31155    0.0961733  0.0597354
C -4.74214   0.264531  -0.561692    3.39113   -1.30241    0.286262 
C -3.68334   1.12578   -0.889462   -0.226655  -0.693887   0.75359  
C -2.39128   0.8312    -0.540812    0.718648   1.17086   -1.11976  
C -1.9889   -0.388629  -0.0593952  -0.167535  -1.06784    0.482019 
C -0.607115 -0.699821   0.219277    0.716161   1.35567   -0.30051  
C  0.368121  0.224404   0.410211    0.541512  -0.770829   0.407573 
C  1.80551  -0.0841862  0.593276   -0.533204   0.751146  -0.147917 
C  2.39146  -1.33807    0.45451     0.114081  -1.14416   -0.113049 
C  3.75941  -1.5287     0.598635   -0.0964449  0.347902   0.480221 
C  4.58943  -0.448559   0.925523   -0.498649   0.137857  -0.245422 
N  5.99514  -0.583423   1.06708     0.0652903 -0.621741   0.322601 
O  6.41971  -1.71884    1.1749      0.274276  -0.11903   -0.100238 
O  6.6799    0.415575   1.11415     0.0167953  0.108855  -0.0736479
C  4.04386   0.806097   1.08782    -1.073      1.06569   -0.200912 
C  2.67424   0.976465   0.89176     0.08481    0.721751   0.104513 
C -3.00255  -1.34956    0.106845   -0.675403   1.00638    0.0503223
C -4.33401  -1.02368   -0.0834684  -0.196336   1.25211   -0.32175  
H -6.77019   1.22826    1.03748    -0.349788   0.271935  -0.329943 
H -7.64167   2.00258   -0.365808    0.3095    -0.632377  -0.109318 
H -5.98914   2.46728    0.0404114  -0.304534   0.272023   0.289059 
H -6.62116  -0.86925   -2.04487    -0.579656  -1.4478    -0.0225638
H -7.73505   0.532124  -2.08        0.472542  -0.0238835  0.127045 
H -6.05818   0.487641  -2.82641    -0.447734   0.575455  -0.588987 
H -3.83603   2.01715   -1.42741    -0.5002     0.975685  -0.264519 
H -1.64162   1.5537    -0.876042   -0.0556872 -0.206714   0.349137 
H -0.276218 -1.6993     0.147128   -0.140009  -1.02304    0.0338013
H  0.113579  1.26221    0.559238   -0.0012684  0.0512145 -0.142872 
H  1.74514  -2.19928    0.225419    0.530688   0.396156   0.112212 
H  4.25842  -2.4804     0.582319   -0.249251  -0.326412  -0.316848 
H  4.66747   1.66708    1.33771    -0.173613  -0.390233  -0.110132 
H  2.23245   1.98431    0.945959    0.387034  -0.527138   0.140646 
H -2.7774   -2.30122    0.497381    0.32939   -0.919533   0.269043 
H -5.12563  -1.69475    0.175637   -0.113714  -0.466327  -0.0294183
36
Energy=-232.231803075 Properties=species:S:1:pos:R:3:forces:R:3
C -6.81874   -0.146493   1.17029    -1.28724    1.44773   -0.859095 
N -6.10899    0.051089  -0.0851247  -2.96861   -1.31522    0.487644 
C -6.79749    0.644626  -1.22265     0.956628   0.392502   0.982716 
C -4.78723   -0.114014  -0.082735    4.0379    -0.370057  -0.846858 
C -3.93488    0.822736   0.522432   -0.163504  -1.00993   -0.276758 
C -2.58877    0.592518   0.63537     0.512836   1.68605    0.071321 
C -1.93144   -0.426662  -0.00559664 -0.377965  -0.879246  -0.277883 
C -0.507916  -0.628448   0.160146    1.53075    1.75949   -0.641389 
C  0.38997    0.389034   0.143954    0.0312345 -0.129532   1.56732  
C  1.8833     0.37926    0.26668    -0.0518025 -1.08349   -1.34996  
C  2.65992   -0.197044   1.26647    -0.236073  -0.393779   0.826924 
C  4.03249   -0.356861   1.12896     0.357806   0.775057  -0.400691 
C  4.68112    0.0972415 -0.0267116  -1.06211    0.318035   0.474817 
N  6.08194   -0.0288154 -0.218777    1.01994   -0.766345   0.156911 
O  6.42605   -0.955834  -0.928196    0.0206903  0.242438  -0.0592098
O  6.8436     0.726108   0.346094   -0.332881   0.0350022 -0.0569275
C  3.94831    0.688797  -1.0323     -0.831486   0.281517  -0.571997 
C  2.56591    0.794293  -0.886823   -0.200652   0.331112  -0.433324 
C -2.73256   -1.28389   -0.781404   -0.653231   0.318075   1.02456  
C -4.1117    -1.16902   -0.779422   -0.431581   1.02429    0.815085 
H -6.75206    0.795878   1.75042    -0.0236143 -0.492772   0.354999 
H -6.62993   -1.02384    1.79475     0.630706   0.214908  -0.506235 
H -7.86052   -0.223343   0.816671    0.0136112 -0.0785172  0.585932 
H -6.3189     0.287663  -2.09696     0.113051  -0.857891  -1.10998  
H -7.87684    0.490717  -1.23823     0.34878    0.0513571  0.143934 
H -6.489      1.69265   -1.22176    -0.772385   0.616906   0.0263383
H -4.29018    1.74033    0.895284   -0.697613   0.675771   0.588701 
H -2.01383    1.40317    1.09216     0.0101254 -0.467356   0.169664 
H -0.0960883 -1.59729    0.0866779   0.0701393 -1.05388   -0.0897965
H  0.0614152  1.4078     0.278927   -0.430815   0.199357  -0.455292 
H  2.16493   -0.532038   2.19095     0.334716   0.0967185 -0.500132 
H  4.69464   -0.719794   1.89371    -0.315239  -0.322332   0.354661 
H  4.42669    1.04746   -1.94616    -0.152537  -0.161469   0.348036 
H  1.9558     1.19808   -1.7106      0.489611  -0.134318   0.428648 
H -2.30562   -2.10597   -1.28216     0.535336  -0.693973  -0.549918 
H -4.74287   -1.89625   -1.24513    -0.0245194 -0.256217  -0.422776 
36
Energy=-232.233211225 Properties=species:S:1:pos:R:3:forces:R:3
C -6.15675    0.311406  -3.02184   -0.726556   -1.15814    -1.57304   
N -5.03001   -0.610481  -3.00454   -1.25248    -0.256942   -0.971036  
C -4.77697   -1.53317   -4.10666   -0.912805   -0.0515266   1.52137   
C -4.04374   -0.369162  -2.14235    3.58756     0.285622    2.55175   
C -3.16858    0.714157  -2.31769   -0.449773   -0.667713    0.651031  
C -2.23498    1.03679   -1.36794    0.822394    0.786841   -1.11772   
C -1.92068    0.23334   -0.301473  -0.840639    0.187456   -0.180906  
C -0.91964    0.745199   0.624483   1.98113    -2.66567     0.664185  
C  0.250448   0.0671676  0.738059  -0.727095    0.11564     1.08508   
C  1.24327    0.173273   1.84709    0.726002    0.894608   -0.938774  
C  1.08121    0.0213231  3.22021   -0.873453   -0.11704     0.557691  
C  2.12327    0.242824   4.11097    0.298081    0.452056   -0.341931  
C  3.37363    0.663823   3.63995   -0.461823   -0.303836   -0.440104  
N  4.4775     0.887534   4.50345   -0.182769    0.354695    0.666891  
O  4.22637    0.957751   5.69217    0.190965   -0.0926227   0.165904  
O  5.58018    1.03503    4.02234   -0.00478478 -0.0890884  -0.0522737 
C  3.56842    0.841793   2.28771   -0.213674   -0.268131   -1.41925   
C  2.51803    0.567584   1.41318    0.616317    0.00221497 -0.399864  
C -2.65271   -0.963062  -0.195372  -0.30814     0.945214   -0.313831  
C -3.70952   -1.2319    -1.04749   -0.253421    1.12214    -1.01166   
H -6.26354    0.650818  -4.07181   -0.188293    0.42388     0.500754  
H -6.24055    1.14103   -2.31471    0.860335   -0.391419   -0.186408  
H -7.00492   -0.365095  -2.82375   -0.404453    0.451807    0.00166097
H -5.74242   -1.692     -4.51109   -0.902339   -0.0126115  -1.14423   
H -4.0435    -1.24856   -4.86162    0.0504858   0.135241    0.254321  
H -4.58401   -2.49574   -3.62735    0.801929   -0.0542983  -0.230431  
H -3.18259    1.30696   -3.18696   -0.492843    0.603699   -0.8413    
H -1.58246    1.87703   -1.62209   -0.21776    -0.0336227   0.429204  
H -1.09854    1.46843    1.37187   -0.644437    0.742842    0.35764   
H  0.543357  -0.644504  -0.0180981 -0.115593   -0.141883   -0.0671452 
H  0.0949878 -0.281926   3.60403    0.549903    0.173828   -0.130383  
H  2.03945    0.219644   5.18216   -0.370816   -0.352869    0.137132  
H  4.53382    1.16436    1.89199   -0.33887    -0.117252    0.24396   
H  2.67717    0.634361   0.325018   0.0161606   0.163713    0.666688  
H -2.48846   -1.6199     0.611125   0.340822   -0.615863    0.766435  
H -4.36598   -2.06229   -0.893772   0.0407317  -0.450974    0.138584  
36
Energy=-232.23822841 Properties=species:S:1:pos:R:3:forces:R:3
C  3.39036      2.59947   -2.43588   0.461884  -1.69173    -0.471339  
N  2.11182      2.15345   -2.9632    1.3617     2.86063    -1.17667   
C  1.87266      2.26085   -4.39607   0.753314  -0.781328    0.922393  
C  1.25357      1.50887   -2.17436  -3.01931   -1.73112     1.89754   
C  1.46975      0.174764  -1.79534  -0.294652   0.928299    0.241008  
C  0.656056    -0.448238  -0.885654  0.6561    -1.39484    -0.710571  
C -0.534527     0.0706745 -0.444181  0.170026  -0.218147    0.207917  
C -1.26561     -0.795942   0.474312 -2.95954    2.11311     0.514395  
C -2.53162     -0.414457   0.779972 -1.41223   -0.932644   -0.918425  
C -3.64069     -1.0056     1.61789   2.02056   -0.542461    1.39973   
C -4.57087     -2.00228    1.3418   -0.304368  -0.361414   -0.960179  
C -5.31459     -2.61001    2.34477  -0.0990208  0.660968    0.341086  
C -5.16528     -2.20185    3.67654   0.0746855  0.00517404 -0.860947  
N -5.91471     -2.79624    4.72553   0.207273  -0.0758578   0.562986  
O -5.96969     -2.16188    5.76265  -0.241584  -0.107522    0.063067  
O -6.39154     -3.89915    4.5664   -0.154616   0.0131021  -0.219577  
C -4.26588     -1.20568    3.98781   0.850615   0.938599   -0.104644  
C -3.49967     -0.645668   2.96672   0.113567   0.306954    0.593806  
C -0.880389     1.33608   -0.95176   0.984526  -0.220815    0.18233   
C  8.13146e-05  2.05371   -1.74233   1.1173    -0.755498   -0.096746  
H  3.51781      2.20926   -1.40605  -0.192299   0.488272   -0.520314  
H  3.64003      3.66177   -2.50312  -0.587982  -0.01004     0.0839144 
H  4.11568      2.05947   -3.06723   0.539394   0.260836    0.225955  
H  0.880875     1.93937   -4.58018  -1.27375    0.264461   -0.138226  
H  2.08986      3.23536   -4.83436   0.0720782 -0.189901    0.15811   
H  2.44827      1.4347    -4.81994   0.636451   0.315557   -0.733153  
H  2.24913     -0.401659  -2.20466   1.07997   -0.199065   -0.341348  
H  0.893991    -1.49759   -0.689158 -0.0759692  0.325258    0.312947  
H -0.884729    -1.59919    1.04297   0.875985  -0.582328   -0.0527918 
H -3.02237      0.355573   0.205283  0.35778    0.486212   -0.268107  
H -4.71695     -2.31145    0.295386  0.0637035  0.0648458   0.582467  
H -6.101       -3.32539    2.18731   0.108161  -0.277242   -0.450041  
H -4.12512     -0.871029   5.01777  -0.100873  -0.217062   -0.362676  
H -2.72488      0.0999739  3.20671  -0.539532  -0.406932    0.00545952
H -1.76586      1.8129    -0.6396   -0.876456   0.398831    0.234076  
H -0.183422     3.07091   -2.01758  -0.372887   0.26482    -0.143437  
36
Energy=-232.22114287 Properties=species:S:1:pos:R:3:forces:R:3
C -4.47616  -0.276221   4.58055    1.26256    -0.383553  -0.578531 
N -4.88746  -0.328057   3.18893   -2.58944    -0.650333   2.37898  
C -6.31433  -0.197454   2.92539    0.979752    0.812449   0.415957 
C -4.00546  -0.267138   2.19259    2.18971     0.0815568 -3.14833  
C -3.32223   0.921876   1.89314    0.0685197  -1.10738    0.120115 
C -2.32594   0.953649   0.952852  -0.00594245  1.56386   -0.387893 
C -2.06171  -0.0748388  0.0844911 -1.06471    -0.697442   0.175315 
C -1.1015    0.11461   -0.982111   3.24608    -0.467549   0.0796011
C  0.23077  -0.0551414 -0.787239  -0.167863   -1.66971   -0.220236 
C  1.42941  -0.0655757 -1.70351   -1.20742     1.99972   -0.959035 
C  1.89993  -1.04095   -2.57649   -0.264784   -1.02661    0.026685 
C  2.84702  -0.757547  -3.55174    0.380734    0.476895   0.435448 
C  3.38311   0.532367  -3.65772   -0.503274   -0.664312   0.326883 
N  4.35558   0.854054  -4.6406     0.213825    0.553753  -0.255354 
O  5.14834   1.72704   -4.33981    0.0873385  -0.0904192 -0.0955367
O  4.30928   0.308176  -5.7218     0.0121703  -0.294003   0.0849085
C  2.95455   1.52164   -2.79991   -0.504716    0.585399   0.91757  
C  1.96932   1.21991   -1.86098    0.187497    0.59491    0.106253 
C -2.8592   -1.22423    0.230834   0.247796    0.648777   0.925155 
C -3.75879  -1.34123    1.27595    0.0148652   1.09612    0.981397 
H -4.41467  -1.32691    4.92888   -0.196602    0.45134    0.367374 
H -5.04195   0.350944   5.27473   -0.314996   -0.178181  -0.484391 
H -3.44341   0.110526   4.56855   -0.191601   -0.0944944  0.220201 
H -6.4428   -0.133366   1.87645   -0.257438   -0.582032  -1.16338  
H -6.94893  -0.956423   3.38385    0.166789    0.139602   0.0444814
H -6.53881   0.826777   3.23211   -0.781589   -0.0125877  0.622163 
H -3.55786   1.83354    2.3628    -0.225056    0.684696   0.881695 
H -1.88475   1.93842    0.774132   0.243746   -0.374057   0.0356842
H -1.37856   0.463986  -1.93858   -0.684494    0.222948  -0.814268 
H  0.597461 -0.469746   0.138875  -0.378404    0.0839212  0.662633 
H  1.50644  -2.06492   -2.48408    0.216012    0.530046  -0.149027 
H  3.30609  -1.48155   -4.19987   -0.362191   -0.40809   -0.0779094
H  3.35131   2.53715   -2.86288   -0.106455   -0.407579  -0.0702906
H  1.56282   2.01525   -1.21594    0.383121   -0.377665  -0.412776 
H -2.69929  -2.06657   -0.380511   0.134277   -0.692929  -0.748588 
H -4.2671   -2.25821    1.48785   -0.227812   -0.34707   -0.242947 
36
Energy=-232.461579293 Properties=species:S:1:pos:R:3:forces:R:3
C -5.46362  -3.46395  -1.28248    0.260451    1.72861    0.12458  
N -4.04121  -3.65729  -1.49977   -2.88391    -3.19383   -0.895101 
C -3.6824   -4.69318  -2.4582     0.913413    1.00269    0.299596 
C -3.13951  -2.78915  -1.04415    2.90854     2.18077    1.14506  
C -2.97399  -1.52814  -1.63803    0.00920663 -0.564999   0.945787 
C -2.1374   -0.58885  -1.09435    0.184342    1.03175   -1.29693  
C -1.24267  -0.853072 -0.0887136  0.268066   -0.975718   0.438053 
C -0.293187  0.133442  0.370442  -0.532328    2.04311    0.25639  
C -0.600493  1.43485   0.602023   0.276887   -0.421901   1.06525  
C  0.297833  2.49864   1.12682    0.226583    0.01491   -1.18833  
C  1.39256   2.30536   1.96292    0.514899   -0.67469    0.489412 
C  2.28145   3.33098   2.25681   -0.486375    0.697717   0.136459 
C  2.07239   4.61402   1.73469   -0.704402   -0.870602   0.18558  
N  2.94048   5.70278   2.01066    1.14262     0.329907   0.0739524
O  3.64892   6.04786   1.08326   -0.194353    0.161937   0.0674312
O  2.97552   6.18645   3.12149   -0.210161   -0.198309  -0.095784 
C  0.98955   4.84905   0.915921  -0.807513   -0.256713  -0.731401 
C  0.139804  3.78981   0.600845  -0.514587    0.211683  -0.310352 
C -1.24723  -2.16854   0.409301  -1.02199     0.193132  -0.485794 
C -2.19258  -3.08801  -0.0103487 -0.998234    0.519425  -0.862616 
H -5.6207   -3.22733  -0.210852  -0.165858   -0.351462  -0.430206 
H -6.14528  -4.24409  -1.63187    0.693558   -0.0923188  0.252322 
H -5.7103   -2.54784  -1.84476   -0.621499    0.0599871  0.101493 
H -3.12886  -5.41279  -1.91357    0.284147   -1.57164    0.508978 
H -4.52035  -5.12807  -3.00376    0.255205    0.356474   0.195056 
H -2.90536  -4.25912  -3.09169   -0.335264    0.0382331 -0.79105  
H -3.46875  -1.26178  -2.5277    -0.865796    0.0949463 -0.709412 
H -2.05715   0.345606 -1.65714   -0.0169782  -0.0272939  0.445087 
H  0.731027 -0.110111  0.443392   0.869742   -0.622318   0.168758 
H -1.62975   1.75825   0.611589  -0.186856   -0.0584366 -0.408867 
H  1.55099   1.30818   2.40158    0.00523772  0.575917  -0.219216 
H  3.09586   3.26525   2.95496    0.146094   -0.540469   0.0427452
H  0.804759  5.83787   0.490813   0.112233   -0.367419   0.162999 
H -0.688493  3.94227  -0.109479   0.457858    0.095837   0.478186 
H -0.608223 -2.44236   1.20022    0.751806   -0.199398   0.662261 
H -2.3031   -4.04314   0.458321   0.265204   -0.349505   0.179617 
36
Energy=-231.736622431 Properties=species:S:1:pos:R:3:forces:R:3
C -3.78504   4.97401  -1.7143      0.511964   -0.779494   -0.833849 
N -2.47454   4.63881  -1.18325    -0.625929    3.0765     -0.653023 
C -1.64065   5.73654  -0.707001    0.304605   -1.19652    -0.977935 
C -2.18539   3.39235  -0.813048    1.21455    -3.65017     1.53372  
C -2.77773   2.81007   0.318463    0.335298   -0.243066   -0.911411 
C -2.57775   1.49019   0.62775    -0.571644    0.528141    1.5328   
C -1.63826   0.696775  0.0198846  -0.225916   -0.169296    0.274664 
C -1.57071  -0.666132  0.536926    2.9219     -1.06367    -1.64661  
C -0.415582 -1.3402    0.306577    2.60253    -0.841278   -1.1344   
C  0.104326 -2.77531   0.388782   -3.1158      0.641268    2.0128   
C  1.18991  -3.53846  -0.0282693   0.713194    0.826353   -0.703379 
C  1.34665  -4.86338   0.357007   -0.87774    -0.280837    0.0677886
C  0.380211 -5.4809    1.16147    -0.0289921   0.898704   -0.699822 
N  0.481384 -6.83464   1.57653     0.761394   -0.849186    0.415019 
O  0.805159 -6.99706   2.73836    -0.242687   -0.053854   -0.0752288
O  0.299917 -7.73023   0.780219   -0.0728084   0.291183   -0.0448652
C -0.718083 -4.76266   1.58103    -0.691261    0.859236    0.436551 
C -0.825953 -3.42132   1.21704    -0.445453   -1.06603     0.617725 
C -0.88681   1.30512  -1.00175    -0.946837    0.233973    0.14019  
C -1.18191   2.5839   -1.4409     -1.15506     0.558542    0.688372 
H -3.58873   5.65517  -2.56667    -0.438657   -0.0162579   0.46101  
H -4.56558   5.36161  -1.0541      0.366536    0.21024     0.255927 
H -4.16843   4.03449  -2.14627    -0.0493968   0.311267    0.0954253
H -1.64898   6.41875  -1.51656    -0.262504    1.44318    -0.534633 
H -1.91551   6.20087   0.240518   -0.00973163 -0.219797    0.0134962
H -0.613818  5.36592  -0.749173    0.0352279  -0.0514813   0.778619 
H -3.38061   3.36411   0.979388   -0.820545    0.749993    0.277058 
H -3.05801   1.14936   1.54947    -0.0183546  -0.210205   -0.40124  
H -2.36424  -1.24549   0.922033   -1.13417     0.383043    0.214054 
H  0.465452 -0.813659 -0.0259642  -0.133585    0.966278   -0.387543 
H  1.94123  -3.07187  -0.683798   -0.301511   -0.327265    0.336796 
H  2.11715  -5.52489   0.00525023  0.434       0.361956   -0.173669 
H -1.48445  -5.2168    2.21275     0.317713    0.088335   -0.210322 
H -1.65914  -2.81241   1.60293     0.499298   -0.863092   -0.155701 
H -0.164955  0.753717 -1.53442     0.723708   -0.552904   -0.406053 
H -0.719991  3.00749  -2.3077      0.426669    0.00620241 -0.202337 
36
Energy=-232.289336665 Properties=species:S:1:pos:R:3:forces:R:3
C -5.95697     2.3412    -1.92896    1.1941      1.20388   -1.05129    
N -5.16185     1.32347   -2.59565   -2.51428     0.518994  -1.04327    
C -5.33506     1.06989   -4.02219   -0.644661   -0.837792   1.42672    
C -4.09887     0.807467  -1.9807     3.43731    -2.03956    1.61449    
C -2.90776     1.53744   -1.84422   -0.710772   -0.797415   0.420601   
C -1.85881     1.0575    -1.10455    1.33912     0.840234  -0.510904   
C -1.78197    -0.227963  -0.63197   -1.1301     -0.997246  -0.233689   
C -0.587682   -0.71866    0.0171604  1.30134     1.14767    2.21534    
C -0.0708956  -0.169131   1.14529    0.491653    0.766569  -1.1313     
C  1.26963    -0.373306   1.79727   -0.731361   -1.70924    0.323146   
C  2.53722     0.164372   1.59994    0.104987    0.770716  -0.78162    
C  3.64386    -0.286871   2.30716   -0.280217   -0.561486   0.155133   
C  3.51106    -1.33489    3.22722   -0.197726    0.578866  -0.662742   
N  4.62216    -1.82687    3.96123   -0.00989698 -0.247096   0.515532   
O  4.45376    -2.89226    4.52482    0.301819   -0.0603519  0.00102881 
O  5.62751    -1.15493    4.04412    0.0570172   0.0583801 -0.230863   
C  2.27454    -1.90475    3.43807   -1.30782    -0.1066     0.110549   
C  1.17314    -1.4007     2.74802   -0.0797829  -0.442294   0.596741   
C -2.88496    -1.05421   -0.913479  -0.325627    1.13005    0.000460691
C -4.0228     -0.546282  -1.5156     0.0277438   1.44491   -0.18916    
H -5.39149     2.73826   -1.062     -0.490875   -0.399387  -0.306698   
H -6.99346     2.11052   -1.66855    0.2603     -0.548883   0.0789906  
H -5.98748     3.1489    -2.67927   -0.36737     0.366493   0.405402   
H -6.35301     1.31026   -4.18616   -1.00449     0.727611  -0.752625   
H -4.66385     1.57367   -4.71835    0.138255   -0.0326181  0.255789   
H -5.35343    -0.0182809 -4.11734    0.706354   -0.077943  -0.48096    
H -2.7671      2.46777   -2.31532   -0.274069    1.04534   -0.314958   
H -0.967394    1.69125   -1.09374   -0.15162    -0.206915   0.38921    
H -0.00787503 -1.48407   -0.420586   0.298638   -0.763062  -0.691351   
H -0.627926    0.574602   1.69359   -0.287678    0.244403  -0.121435   
H  2.65862     0.969354   0.858886   0.0257318  -0.443912   0.379398   
H  4.65714     0.0315234  2.14318   -0.00918266  0.503176  -0.185466   
H  2.14067    -2.71958    4.15275    0.147354    0.322045  -0.253145   
H  0.165894   -1.79504    2.95735    0.688854    0.0224403 -0.112208   
H -2.91287    -2.04614   -0.561139   0.142041   -0.982021   0.260158   
H -4.92113    -1.11965   -1.60708   -0.145092   -0.437951  -0.0950109  
36
Energy=-232.030927375 Properties=species:S:1:pos:R:3:forces:R:3
C -5.36325   3.56478     1.71939  -1.3959    -0.70702    0.102941 
N -5.32952   2.63458     0.601446 -2.0883     1.19348    0.221522 
C -6.22226   2.79554    -0.541712  0.170438   1.30606    1.4221   
C -4.30717   1.7883      0.487731  2.79806   -2.79865   -0.718603 
C -3.01686   2.23969     0.169004 -0.390772  -0.791363   0.545197 
C -1.94269   1.3889      0.175069  0.928747   1.12088   -1.07787  
C -2.04923   0.0243133   0.265722 -0.342801  -0.765563   0.650707 
C -0.897839 -0.848017    0.241093  1.65636    0.379805  -1.17701  
C  0.340198 -0.467312   -0.163952  1.51519    1.43352   -1.51135  
C  1.62924  -1.15707    -0.598348 -2.01917   -1.74609    2.34722  
C  2.67615  -0.973489   -1.49562  -0.113085   1.08281   -0.691592 
C  3.74186  -1.86061    -1.57111  -0.497989  -0.434682   0.233052 
C  3.76951  -2.99787    -0.753572 -0.229391   0.630672  -0.427954 
N  4.83757  -3.93137    -0.810327  0.111467  -0.166407   0.475557 
O  4.67975  -4.95313    -0.16834   0.224768  -0.246157  -0.161061 
O  5.8471   -3.64899    -1.41878   0.0102273  0.0769596 -0.2582   
C  2.74214  -3.22326     0.1363   -1.09215    0.188703   0.895104 
C  1.70851  -2.29191     0.223008  0.539724  -1.18267    0.475784 
C -3.35415  -0.483738    0.398323 -0.0629423  1.08025    0.579226 
C -4.43744   0.362528    0.558087  0.35552    1.28843   -0.0346935
H -6.29854   4.14395     1.58214   0.711284   0.0482903  0.317747 
H -4.5139    4.2118      1.95457   0.0708359 -0.10902   -0.670308 
H -5.52321   2.91503     2.59604   0.0878605  0.372001   0.215545 
H -5.62297   3.11348    -1.35451   0.621921  -0.230878  -1.44951  
H -6.87669   1.9622     -0.799017  0.179247   0.0630378  0.318026 
H -6.74493   3.72013    -0.285826 -0.855788  -0.379159  -0.206395 
H -2.82697   3.23846    -0.10237  -0.0712316  1.1306     0.102301 
H -0.990619  1.83788    -0.122172 -0.162303  -0.209544   0.378343 
H -1.03215  -1.88646     0.372416 -0.597852  -0.972323   0.0442917
H  0.583881  0.579237   -0.260902 -0.633658   0.592603  -0.151715 
H  2.65095  -0.0981861  -2.16278   0.0919058 -0.472021   0.274202 
H  4.53577  -1.81668    -2.29415   0.055395   0.519245  -0.141359 
H  2.74001  -4.09861     0.789286  0.11294    0.308882  -0.283636 
H  0.916899 -2.41819     0.978839  0.674694  -0.221023  -0.481756 
H -3.51626  -1.51914     0.500876 -0.0671039 -1.02456   -0.0217808
H -5.41233  -0.00292351  0.803349 -0.296151  -0.359086  -0.134069 
36
Energy=-232.485510592 Properties=species:S:1:pos:R:3:forces:R:3
C -6.86786   -1.47185   -0.158282   1.09298   -0.435441   1.17856    
N -6.08081   -0.273432  -0.387645  -3.88371   -0.0543819 -0.899357   
C -6.81812    0.981878  -0.432686   1.38741   -0.0492391 -0.082617   
C -4.75128   -0.28896   -0.307363   3.93233    0.383074   0.147662   
C -4.09492   -0.378456   0.930137  -0.0719103 -0.13451   -1.0406     
C -2.73414   -0.520708   1.00621    0.0516232  0.60537    1.49649    
C -1.88886   -0.367501  -0.0632253 -0.763294  -0.558946  -0.331157   
C -0.469563  -0.583057   0.176343   1.34103    2.49213   -1.15185    
C  0.354918   0.49414    0.216474   0.5201    -1.06973   -0.210052   
C  1.83644    0.436659   0.156412  -0.283501   0.627878   0.796416   
C  2.6174    -0.53215   -0.465155   0.0211526 -0.96262   -0.463474   
C  4.00498   -0.48895   -0.431039  -0.0159052  0.197953   0.566776   
C  4.6598     0.531378   0.270846  -0.6322     0.0983359 -0.161732   
N  6.07431    0.634033   0.32422    0.319171  -0.684088   0.0455569  
O  6.69976   -0.328343  -0.0803636  0.257043   0.0340573 -0.117062   
O  6.57467    1.63215    0.795935  -0.0356744  0.0829232 -0.053354   
C  3.92047    1.50005    0.913671  -1.20916    0.849069   0.224742   
C  2.52998    1.45758    0.823863   0.0272164  0.668641   0.258898   
C -2.50244   -0.0876711 -1.29762   -0.349319  -0.649301   0.777168   
C -3.87995   -0.100857  -1.42993   -0.780985  -0.374391   1.2772     
H -6.32494   -2.3371    -0.589141  -0.496122   0.386625   0.00856295 
H -7.91869   -1.45874   -0.459827   0.514393   0.373611  -0.3669     
H -6.85048   -1.60497    0.936365  -0.38829   -0.538691   0.107164   
H -6.94039    1.19364   -1.46278   -1.02544    0.415524  -1.32945    
H -7.76023    0.992217   0.116189   0.378218  -0.100138   0.0302862  
H -6.11194    1.76077   -0.135775  -0.314923   0.149794   0.700406   
H -4.61588   -0.322777   1.84268   -0.830435  -0.235245   0.732361   
H -2.3239    -0.545552   2.01984    0.128589  -0.329682  -0.337871   
H  0.0116288 -1.51937    0.102646  -0.100708  -1.04974   -0.000121958
H -0.0492676  1.4847     0.356024  -0.0677659  0.0365896 -0.150722   
H  2.11339   -1.35441   -0.995959   0.377358   0.419751   0.237478   
H  4.65918   -1.24685   -0.821686  -0.222088  -0.225271  -0.418906   
H  4.40419    2.30985    1.46401   -0.108189  -0.351127  -0.240069   
H  1.92555    2.26349    1.27001    0.488188  -0.468386  -0.0728397  
H -1.92288    0.0166913 -2.17058    0.680321   0.207868  -0.752803   
H -4.3596    -0.0336751 -2.38363    0.0625084  0.241728  -0.404792   
36
Energy=-233.708503821 Properties=species:S:1:pos:R:3:forces:R:3
C  0.54502   -4.33298  -3.57188     0.0968624  1.42698   -0.335219 
N  0.264521  -4.27117  -2.17216    -0.103501   0.0359947  0.994887 
C -0.611431  -5.28203  -1.6336     -0.109476   0.264342  -0.156433 
C  0.429997  -3.13206  -1.42251     0.12226    1.57677   -0.481509 
C  0.461719  -1.86196  -2.09804     0.249691  -1.01534    1.19858  
C  0.713567  -0.701363 -1.4262      0.142627  -0.209872   0.329656 
C  0.92518   -0.690272 -0.0446052  -0.0959783 -0.150706   0.491658 
C  1.15098    0.507471  0.716117   -0.107198  -0.477512   0.192945 
C  1.51042    1.69584   0.22352    -0.044459   0.5361     0.712608 
C  1.79607    2.84553   1.02812     0.737745   1.15347   -0.665007 
C  1.63654    2.8882    2.40423    -0.800643  -1.0027     0.415804 
C  2.0202     3.96365   3.14817    -0.171821  -0.0448647  0.484951 
C  2.56514    5.06524   2.51558     0.326084   0.179446   0.226937 
N  3.01894    6.17934   3.24222     0.24696    1.11471   -0.508059 
O  2.70463    6.26536   4.40065    -0.113541   0.005119   1.13597  
O  3.65752    7.04644   2.64881    -0.178041  -0.500161   0.253617 
C  2.72626    5.10598   1.15075     0.423419  -0.207218  -0.953292 
C  2.3729     4.00215   0.418115   -0.423693  -0.531192   0.0744462
C  0.840222  -1.90973   0.642316   -0.118804  -0.121761  -0.177417 
C  0.570984  -3.08979  -0.00938287 -0.090847  -0.357377  -0.985135 
H  1.2787    -5.0803   -3.78953     0.31784   -0.840924  -0.0485615
H  1.03051   -3.37231  -3.85589    -0.418553  -0.696953  -0.099009 
H -0.355742  -4.5015   -4.18997     0.27192    0.126573   0.224262 
H -0.0972316 -6.12286  -1.17216     0.124885  -0.111503  -0.0801142
H -1.25366   -4.80366  -0.893821   -0.103483  -0.222999   0.0809358
H -1.22037   -5.60958  -2.47222    -0.229427  -0.42669    0.125966 
H  0.259992  -1.8072   -3.13549    -0.125001   0.0229416 -0.649918 
H  0.75376    0.215176 -1.96679    -0.103208   0.453487  -0.251703 
H  1.02823    0.412602  1.79298     0.105635  -0.167831  -0.235396 
H  1.6488     1.87546  -0.801809    0.121736  -0.113689  -1.16754  
H  1.13682    2.03546   2.88646     0.420189   0.527061  -0.0636162
H  1.89935    3.92667   4.21641     0.0524659  0.248828   0.153652 
H  3.21834    5.97081   0.697957   -0.351352  -0.326675   0.1279   
H  2.52984    4.03647  -0.644095   -0.0454278 -0.194887  -0.23412  
H  1.01564   -1.95726   1.71016    -0.10193    0.166908  -0.0760821
H  0.48718   -3.99652   0.567647    0.0760627 -0.117869  -0.0566407
36
Energy=-232.70062945 Properties=species:S:1:pos:R:3:forces:R:3
C  6.09141   -2.06779   2.33062    0.76745   -0.400112  -0.577589  
N  5.66949   -0.815805  1.78383   -1.41749    0.982774  -0.925883  
C  6.31075    0.40398   2.20939    0.699035  -0.788156   0.355028  
C  4.42156   -0.668936  1.22883   -1.63992   -0.818347   0.14994   
C  3.39523   -1.61329   1.58285    0.816524   1.20299   -1.03441   
C  2.162     -1.58034   0.999887  -0.279247   0.360818  -0.64617   
C  1.83018   -0.609162  0.0509911 -0.0966901  1.99777    0.00620933
C  0.472732  -0.306451 -0.395912  -0.692692  -1.56309   -0.537922  
C -0.121419   0.822976 -0.790191  -0.101744   0.882137   0.36978   
C -1.48269    1.19283  -1.20372   -1.34132   -3.13314    0.617074  
C -1.78558    1.68941  -2.46174    1.50554    0.849411  -0.0525255 
C -3.04421    1.63561  -2.98155   -0.333922   0.238949  -0.319664  
C -4.06633    1.09191  -2.22636    0.065078   0.327987  -0.219203  
N -5.37904    1.00832  -2.7229    -0.703748  -1.06692   -1.55959   
O -6.29263    1.37135  -2.02885   -0.365659   0.335088   0.561082  
O -5.53376    0.478158 -3.82144    0.265013   0.536996   0.390368  
C -3.84628    0.606841 -0.958816  -0.129936  -0.23519    0.658178  
C -2.56811    0.630786 -0.463064   0.672366   0.307086  -0.189003  
C  2.79622    0.35672  -0.265218   0.424352  -0.0769166  0.235587  
C  4.03971    0.35495   0.320843   0.556836  -0.751671   0.507297  
H  6.55667   -1.9165    3.28182    0.0756321  0.0596849  0.890886  
H  6.9111    -2.43458   1.67272   -0.419149  -0.231434   0.165644  
H  5.30128   -2.83578   2.4183     0.664197   0.575599  -0.190032  
H  6.09001    1.27799   1.59971   -0.0112389 -0.38094   -0.0205447 
H  6.01708    0.601622  3.24053    0.0554627  0.309475   0.25792   
H  7.3712     0.167133  2.18245    0.35785    0.50165    0.0619487 
H  3.57703   -2.33941   2.33097    0.0285629 -0.438589   0.408856  
H  1.43812   -2.31283   1.27076   -0.48169   -0.312279   0.229546  
H -0.0649183 -1.2433   -0.526112  -0.554301   0.0834919  0.133229  
H  0.326108   1.76896  -0.703317   1.67473    0.972304   0.184483  
H -0.979015   2.18334  -3.02291   -0.378194  -0.428207   0.0935203 
H -3.21247    2.00959  -3.976     -0.237276   0.0152787 -0.097549  
H -4.66933    0.128965 -0.420919   0.333201   0.328506  -0.0827152 
H -2.40495    0.22326   0.517446   0.291328  -0.110286   0.108127  
H  2.59512    1.11852  -1.00855   -0.160933  -0.0843452  0.164953  
H  4.73727    1.13627   0.0657163  0.0920034 -0.0483629 -0.0968544 
36
Energy=-232.992722668 Properties=species:S:1:pos:R:3:forces:R:3
C  6.35814    0.773611  -2.21343   -0.301697   0.927068  -1.22315   
N  5.44009   -0.300183  -2.43267    0.371925  -0.764835   0.564581  
C  5.69011   -1.1524    -3.56923   -0.506325  -0.411312   0.360136  
C  4.18103   -0.320989  -1.8838    -0.932805   1.02428    0.467338  
C  3.57891    0.926687  -1.49489    0.454645  -1.58617   -0.0748267 
C  2.37121    0.970489  -0.861373  -0.127075  -0.493716   0.241818  
C  1.65019   -0.194772  -0.585703  -0.0412968 -0.358906  -0.470564  
C  0.358545  -0.238906   0.0431541 -0.52309    0.0102811  0.119637  
C -0.0697879  0.61943    0.972599  -0.398466   0.176984   2.59731   
C -1.16466    0.49921    1.96773   -1.45062   -1.72626   -3.2979    
C -1.60787    1.39139    2.93133    1.85122    0.697608   0.109179  
C -2.86763    1.33745    3.44837   -0.0942175 -0.0653396  0.56023   
C -3.73288    0.347236   3.02237   -0.164299   0.393793   0.0778011 
N -5.05253    0.279887   3.50122   -1.31902   -0.549721  -0.5925    
O -5.24734    0.456417   4.67555   -0.05102    0.434406   0.901609  
O -5.9406    -0.0231001  2.70666    0.59397    0.169871   0.267361  
C -3.35275   -0.590249   2.09124    0.0174143 -0.534378  -0.814324  
C -2.09616   -0.500951   1.54989   -0.0408786  0.10225    0.693045  
C  2.19136   -1.41716   -1.00887    0.128717   0.106243  -0.243046  
C  3.39799   -1.48593   -1.66389    0.79073    0.668891  -0.228714  
H  6.21858    1.2502    -1.26606   -0.023063  -0.084864   0.764841  
H  6.09161    1.5536    -2.96166    0.697292   0.0671578  0.053843  
H  7.41683    0.478702  -2.33177   -0.664439  -0.0793778  0.00205674
H  6.67595   -1.05263   -4.01922   -0.115084   0.235697   0.26701   
H  5.5573    -2.17589   -3.21799    0.141371  -0.254954  -0.347269  
H  4.90802   -0.920241  -4.28744    0.0709405 -0.223619  -0.587297  
H  4.05902    1.84181   -1.72299    0.444724   0.540425  -0.117297  
H  1.97133    1.91249   -0.567042  -0.294707   0.474928   0.0541392 
H -0.313998  -1.03389   -0.272126   0.470316  -0.116464   0.0886394 
H  0.512632   1.41582    1.33214    1.36017    1.01163   -0.221873  
H -0.887329   2.12921    3.31325   -0.459503  -0.119859  -0.290603  
H -3.16487    2.07607    4.17169   -0.217928  -0.0240898  0.121896  
H -4.08794   -1.31746    1.7366     0.339219   0.196139   0.204692  
H -1.82157   -1.22275    0.803098   0.0244002  0.0148668 -0.00470321
H  1.68113   -2.34998   -0.801927  -0.12214    0.169762  -0.0513474 
H  3.75745   -2.44691   -1.9947     0.090624  -0.0284137  0.0482566 
36
Energy=-232.557735026 Properties=species:S:1:pos:R:3:forces:R:3
C -2.76997  -2.23067    3.44821    1.32064   -0.790339    -0.315629 
N -2.90405  -1.34829    2.33232    0.0107604  0.0690452   -1.15691  
C -4.14003  -1.39296    1.58928   -0.502935   0.315557     0.972158 
C -1.83145  -0.804421   1.66849    1.94121   -0.475433    -0.167422 
C -0.551799 -1.45286    1.78039   -1.19764    1.32288     -0.232116 
C  0.572182 -0.916652   1.22276   -0.238027   0.408561    -0.39789  
C  0.526513  0.274528   0.492896  -0.810615  -0.874843    -0.643224 
C  1.69734   0.722867  -0.226256   1.26377    1.25531     -0.0217919
C  2.49539   0.118781  -1.11071    0.561745  -0.914641     0.19818  
C  3.81695   0.410819  -1.68869    0.347682   3.01725      1.69826  
C  4.05039   0.533536  -3.04935   -1.20941   -1.2521      -0.280822 
C  5.12862   1.20354   -3.54508    0.423223   0.0286939   -0.363059 
C  6.04043   1.7621    -2.66915   -0.257618  -0.3131      -0.322944 
N  7.15941   2.47199   -3.13857    0.458368   2.00798     -0.743127 
O  8.26012   2.02271   -2.95216    0.429331  -0.468823     0.158036 
O  6.95568   3.57171   -3.64936   -0.084201  -0.81416      0.0954667
C  5.88972   1.65486   -1.30674    0.23346    0.0858225    0.59909  
C  4.78003   1.01251   -0.82091   -0.609024  -0.46335     -0.295191 
C -0.720674  0.892077   0.321667   0.384299   0.0223509    0.151116 
C -1.86984   0.362644   0.859129  -0.320814  -0.882461     0.862681 
H -3.02655  -1.74763    4.36744   -0.565856   0.428945     0.606349 
H -1.6876   -2.47023    3.54994   -0.890026  -0.236596     0.191093 
H -3.35686  -3.16079    3.33757    0.313631   0.371353    -0.0207616
H -4.04777  -1.43632    0.505802   0.307913   0.0588306    0.0792976
H -4.70044  -2.26095    1.93727   -0.179348   0.0445234   -0.172592 
H -4.65732  -0.489287   1.90102   -0.754705   0.140187    -0.41706  
H -0.469254 -2.38184    2.28055    0.126391  -0.551526     0.317111 
H  1.50494  -1.41436    1.34984    0.506962  -0.280249    -0.0581569
H  1.92791   1.74705    0.0593845  0.297768   0.20891     -0.262113 
H  2.34476  -0.866031  -1.44263   -1.3018    -1.4668      -0.121293 
H  3.3566    0.0241182 -3.73387    0.23216    0.47823      0.241884 
H  5.24072   1.29186   -4.61126    0.193176   0.0899919   -0.106528 
H  6.60016   2.16438   -0.650395  -0.236419  -0.372415    -0.172034 
H  4.66006   0.960019   0.245368  -0.276635  -0.0444741    0.150358 
H -0.806256  1.8269    -0.218809   0.155686  -0.152227    -0.135008 
H -2.80855   0.85959    0.674699  -0.0731074 -0.000880845  0.0845954
36
Energy=-232.978646716 Properties=species:S:1:pos:R:3:forces:R:3
C  6.27128   1.97348    1.60386   -0.268827   -0.860355  -1.06475  
N  5.10221   1.72893    2.38822   -1.32104     0.0381703  0.587976 
C  5.2579    1.62311    3.8181     0.826108    0.328936  -0.259506 
C  3.95272   1.18262    1.87137   -0.4285     -1.06656   -1.4843   
C  4.03673   0.43594    0.64422   -0.642196    0.915595   1.30897  
C  2.9223   -0.0551841  0.0288781 -0.621019    0.243661   0.183933 
C  1.64908   0.121298   0.577936   0.269261   -0.0472944  0.810822 
C  0.423987 -0.388048   0.0245985 -0.243238   -0.432427  -0.464784 
C  0.154208 -0.469362  -1.28104   -1.189       1.68424    0.671452 
C -1.21552  -0.641656  -1.78373    0.048422   -3.22675   -0.239716 
C -2.15194   0.170376  -2.40396    1.376       1.46182    0.777756 
C -3.27186  -0.331692  -2.99635   -0.439122   -0.0408839 -0.257351 
C -3.50411  -1.69385   -2.96117   -0.200261    0.372098   0.0669398
N -4.64164  -2.25996   -3.56315   -0.576338    0.0448023 -1.90914  
O -5.24605  -3.1213    -2.97927   -0.245826   -0.423821   0.550645 
O -4.90974  -1.90417   -4.70916    0.0773675   0.158816   0.695859 
C -2.63429  -2.5573    -2.33809    0.310188   -0.714201   0.15829  
C -1.49168  -2.04391   -1.78047   -0.349432    0.530377   0.0480882
C  1.55041   0.795105   1.80366    0.250679   -0.115712  -0.0102044
C  2.65979   1.28428    2.45152    1.11282     0.162168  -0.298428 
H  6.58383   2.99353    1.68085    0.295249    0.733225   0.443869 
H  5.98693   1.84725    0.534994   0.428692   -0.0014833  0.676457 
H  7.11398   1.30376    1.85513   -0.283942    0.14236   -0.115682 
H  4.35452   1.81619    4.39337    0.119603    0.0840473 -0.263344 
H  5.62346   0.622131   4.04825    0.0676891  -0.20007    0.344118 
H  6.03364   2.34656    4.05526    0.0153202   0.0815732  0.558795 
H  4.98025   0.231236   0.210803   0.610492   -0.10786   -0.257771 
H  3.02446  -0.580751  -0.891581   0.0252684  -0.385887  -0.430394 
H -0.328321 -0.738154   0.728278   0.00488689  0.412271  -0.0429039
H  0.823618 -0.15669   -2.02725    0.952991    0.435299  -0.640255 
H -1.99137   1.25755   -2.36278   -0.0507758  -0.500171  -0.214799 
H -3.94738   0.345111  -3.48901   -0.228192   -0.0798972 -0.0614282
H -2.82422  -3.63274   -2.38766    0.0289614   0.412182   0.187188 
H -0.806934 -2.73264   -1.32126    0.24936     0.047005   0.0704891
H  0.584942  0.974769   2.26074    0.0250151  -0.203538  -0.101128 
H  2.53432   1.7695     3.40597   -0.00667168  0.118267  -0.0257675
36
Energy=-232.793624561 Properties=species:S:1:pos:R:3:forces:R:3
C  6.67057   1.35255   -0.339519   0.725734   0.437196    0.888533 
N  6.07429   0.17772    0.216846  -1.34984   -0.435085    0.497133 
C  6.89042  -0.982553   0.475611   0.197788   0.399747   -0.517773 
C  4.7205   -0.0349777  0.122334  -1.43118    0.496803   -0.960009 
C  3.98375   0.662075  -0.898359   0.46749   -0.869543    1.45825  
C  2.62565   0.567485  -0.990027  -0.47812   -0.284662    0.575798 
C  1.89004  -0.233916  -0.112337   0.819421  -0.565375    0.123707 
C  0.467342 -0.44824   -0.130236  -0.868844   0.28683    -0.573469 
C -0.437613  0.5319    -0.197002  -0.372655  -0.345396    2.11285  
C -1.85908   0.346177   0.146992  -0.722274  -1.20226    -3.01211  
C -2.72833   0.887248   1.08112    1.99724    0.517289    0.828004 
C -4.08057   0.750146   0.981743  -0.547145  -0.235487    0.139022 
C -4.61271   0.0270818 -0.0692796  0.293386   0.385309    0.427013 
N -6.00311  -0.114534  -0.219382  -1.68806    0.487134   -1.26189  
O -6.58603  -0.911129   0.46894   -0.132335  -0.306658    0.603419 
O -6.54819   0.538441  -1.10724    0.571322  -0.311696    0.599816 
C -3.81046  -0.563051  -1.01718   -0.0432196 -0.155494   -0.760506 
C -2.45396  -0.384309  -0.927768  -0.0925556  0.0242521   0.723036 
C  2.59409  -0.968044   0.852825   0.158643   0.0278947  -0.252882 
C  3.96345  -0.90281    0.9544     0.914158   0.661676   -0.438845 
H  7.25816   1.10262   -1.19766    0.304296  -0.0668437  -1.002    
H  7.41087   1.70052    0.415553  -0.407984   0.249244   -0.261011 
H  5.97015   2.16997   -0.590584   0.348582  -0.648932    0.440385 
H  6.98155  -1.24308    1.52829    0.0294618  0.155388    0.10657  
H  6.45916  -1.82415   -0.0668729  0.116367  -0.2353      0.0700383
H  7.86057  -0.744793   0.0470543  0.303786  -0.343853    0.200407 
H  4.49569   1.24402   -1.61895    0.367415   0.372464   -0.413731 
H  2.11483   1.11932   -1.74398   -0.31937    0.197153   -0.453496 
H  0.112208 -1.47656   -0.118174   0.132713   0.119575    0.427098 
H -0.182206  1.5503    -0.215304   0.713975   1.10103    -0.0347711
H -2.28938   1.39876    1.95008   -0.288812  -0.033784   -0.476    
H -4.70637   1.21844    1.72079   -0.207131  -0.0501129   0.0339941
H -4.27475  -1.07284   -1.86551    0.247919   0.0650386   0.354404 
H -1.84045  -0.827252  -1.69033    0.229891   0.0394768  -0.0438051
H  2.06879  -1.58831    1.56882   -0.0913747 -0.00219653 -0.215559 
H  4.46068  -1.50891    1.69437    0.10131    0.0691821   0.0683855
36
Energy=-232.53659124 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57181   -0.378978  -2.2424    -0.284425   -0.517505  -0.954415 
N  5.72524    0.679401  -1.78767   -0.11319     0.196015   0.0593504
C  6.36916    1.87762   -1.30808   -0.722203    0.225486   0.0734043
C  4.43428    0.442448  -1.38245   -0.790583   -1.20646    0.618026 
C  4.0666    -0.895916  -1.00286   -0.205861    1.6463    -0.644905 
C  2.78125   -1.21903   -0.678393  -0.651314    0.362614  -0.137224 
C  1.76711   -0.257164  -0.673293  -0.420913    1.70484    0.911481 
C  0.455399  -0.440799  -0.0577458 -0.247347   -1.42249   -1.11966  
C -0.357367   0.376819   0.616783  -0.232608    0.362656   2.07664  
C -1.57958    0.0831488  1.40646   -0.325128   -2.52982   -3.00353  
C -2.41102    0.922418   2.13122    1.74479     1.09803    0.174417 
C -3.7033     0.597222   2.4167    -0.490217   -0.186004   0.459613 
C -4.20443   -0.620119   1.99528    0.339555    0.146771   0.174439 
N -5.53301   -1.0187     2.22463   -1.60384     0.2245     1.82187  
O -6.32303   -0.857704   1.33127   -0.328289   -0.162733  -0.721376 
O -5.84973   -1.41894    3.34324    0.574411    0.15927   -0.818748 
C -3.42915   -1.51595    1.29757    0.215795   -0.540441  -0.56083  
C -2.143     -1.16003    0.982602  -0.129781    0.264214   0.616293 
C  2.11518    1.06538   -0.982935   0.466919    0.0727282 -0.101825 
C  3.40603    1.41912   -1.29651    0.887427   -0.510969  -0.312112 
H  7.59891   -0.10698   -2.11905    0.601344    0.0723355  0.363056 
H  6.4312    -0.451003  -3.34435   -0.0450093  -0.417393   0.391994 
H  6.38521   -1.3607    -1.76996    0.256848    0.547761  -0.332924 
H  7.37846    2.04314   -1.67989   -0.183065   -0.266755  -0.0810178
H  5.73338    2.70959   -1.61169    0.255837    0.283915   0.0962376
H  6.36016    1.80246   -0.223807   0.372753    0.447929   0.37719  
H  4.80426   -1.65238   -0.94285    0.344173   -0.479886  -0.0174983
H  2.54495   -2.22658   -0.427583  -0.137993   -0.528116   0.280251 
H  0.0777228 -1.41984   -0.345067   0.0070564  -0.216471   0.470611 
H -0.0749328  1.3383     0.930627   1.04954     1.3545    -0.183722 
H -1.97919    1.85548    2.52153   -0.356186   -0.273368  -0.329692 
H -4.30981    1.30259    2.9568    -0.194974   -0.0499682  0.0982965
H -3.88309   -2.43988    0.929586   0.286868    0.259729   0.213667 
H -1.55697   -1.85742    0.413116   0.0236764   0.0392343 -0.0223347
H  1.36254    1.84385   -1.01196    0.00225681 -0.185834   0.169867 
H  3.62825    2.45443   -1.49877    0.0336789   0.0253856 -0.104897 
36
Energy=-232.781795384 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0877427 -0.196142   5.56399  -0.918951    -0.381567     0.479128   
N  0.78994   -1.1289     4.73836  -0.230374    -0.1884      -0.629529   
C  1.79769   -1.95377    5.35823  -0.056459    -0.111344    -0.566849   
C  0.85364   -0.958482   3.37681   0.0191403    1.16395     -1.16473    
C  0.611617   0.352405   2.83505   0.110432    -1.77641      0.249759   
C  0.569294   0.572729   1.48915   0.229163    -0.599263    -0.268241   
C  0.786843  -0.461327   0.574215  1.09536      0.188237     0.942872   
C  0.920709  -0.160286  -0.834518 -0.5407      -0.32911     -1.59888    
C  1.76879    0.61013   -1.52102  -0.153791     0.00986978   0.888464   
C  1.84502    0.942195  -2.92508  -1.77045      0.667671    -1.49344    
C  2.00905   -0.0579185 -3.8705    0.563499    -0.894947     0.876654   
C  1.82504    0.162879  -5.20265   0.0252175   -0.122284    -0.734557   
C  1.48766    1.43034   -5.63896   0.12307      0.0251018    0.163158   
N  1.24015    1.72359   -6.9912    1.04772      0.325493    -1.70305    
O  0.410647   1.06059   -7.55734  -0.67407     -0.452745    -0.319794   
O  1.92655    2.57356   -7.5553   -0.561507    -0.33515      0.814008   
C  1.33709    2.47815   -4.76158  -0.129674     0.5306       0.338458   
C  1.48618    2.2338    -3.42064   0.466218    -0.696447     0.91069    
C  1.08278   -1.7348     1.08101  -0.254792     0.261153    -0.267668   
C  1.14789   -1.97832    2.43238  -0.37093      0.660742     0.983688   
H  0.729723   0.169523   6.33748   0.57989      0.588989     0.453123   
H -0.690202  -0.784816   6.10021  -0.0387027    0.435641    -0.251906   
H -0.377626   0.653118   5.03108   0.210522    -0.774425     0.3596     
H  1.62527   -2.184      6.4078   -0.225602     0.207681    -0.130941   
H  1.83011   -2.88197    4.78732   0.196156    -0.118326     0.27791    
H  2.73656   -1.42276    5.22433   0.564855    -0.177973     0.346606   
H  0.488726   1.18022    3.48282  -0.100083     0.50456      0.367866   
H  0.362041   1.55282    1.12809  -0.000267327  0.520288    -0.24507    
H  0.147242  -0.691611  -1.38511   0.0612272    0.000637625 -0.484983   
H  2.54472    1.15521   -1.06987   0.810385     0.571537     1.44131    
H  2.34682   -1.04314   -3.51742  -0.367138     0.423892    -0.229532   
H  1.9368    -0.659998  -5.88638  -0.00324878   0.0340376   -0.278044   
H  1.009      3.44895   -5.1424    0.293073    -0.314665     0.247147   
H  1.33843    3.05491   -2.74385  -0.0612176    0.0060374    0.32808    
H  1.23992   -2.57359    0.413874  0.128648     0.196905    -0.100861   
H  1.4077    -2.968      2.77173  -0.0666189   -0.0499644   -0.000456469
36
Energy=-233.056152711 Properties=species:S:1:pos:R:3:forces:R:3
C  6.15968   2.36646  -1.45267   -0.969155   0.800041   -0.841916 
N  5.7378    1.00595  -1.56819    0.139188  -1.24905     0.0468136
C  6.50954   0.149925 -2.43471   -0.342452   0.0775085  -0.0915215
C  4.4771    0.576912 -1.23131   -1.4129     0.918888    0.186082 
C  3.4077    1.53917  -1.20088    0.800697  -1.42216     0.416358 
C  2.15257   1.19973  -0.787072   0.0778642 -0.413174    0.199136 
C  1.84137  -0.106678 -0.399589   0.107376  -0.447434   -0.43786  
C  0.535344 -0.543841  0.0102049 -0.28078   -0.222672   -0.0646769
C -0.408842  0.234725  0.545392  -0.477078  -0.0283239   2.45599  
C -1.56067  -0.221156  1.35742   -0.683428  -1.55974    -3.27116  
C -2.23897   0.297731  2.44903    1.67652    1.04376     0.372864 
C -3.49521  -0.109349  2.78574   -0.191111  -0.0114592   0.39117  
C -4.11336  -1.09108   2.03426   -0.341724   0.00788514 -0.0529012
N -5.42565  -1.5145    2.30595   -0.464421  -1.17082    -0.110558 
O -6.02997  -0.94429   3.17648   -0.671898   0.597344    0.711704 
O -5.87217  -2.4849    1.69706    0.248246   0.58122     0.148175 
C -3.48991  -1.67252   0.955554   0.394438  -0.351279   -0.924073 
C -2.24215  -1.22611   0.60359   -0.148134  -0.183812    0.681011 
C  2.854    -1.07344  -0.477812   0.0892613  0.130082   -0.202126 
C  4.12161  -0.760022 -0.907549   0.572926   0.890184   -0.203734 
H  6.38398   2.63724  -0.44247    0.410725  -0.0213443   0.772354 
H  5.28326   2.99698  -1.72397    0.870423   0.134387   -0.182094 
H  7.01889   2.6083   -2.10464   -0.520369  -0.278814    0.319231 
H  7.35687  -0.332736 -1.95161    0.143639   0.0649811   0.101906 
H  5.83672  -0.613165 -2.8266     0.216045  -0.0931669  -0.114204 
H  6.83724   0.78672  -3.25232    0.357296  -0.251957   -0.300869 
H  3.57619   2.53078  -1.52995    0.066415   0.619134   -0.103474 
H  1.39485   1.94721  -0.754811  -0.424469   0.337024   -0.102786 
H  0.314161 -1.60015  -0.127603   0.313307   0.0577117   0.349601 
H -0.280076  1.26361   0.711297   0.699762   1.27226    -0.0390461
H -1.70872   1.02582   3.08003   -0.38642   -0.166549   -0.342204 
H -3.98349   0.351826  3.62599   -0.214634  -0.109336    0.0863388
H -4.03848  -2.40019   0.35167    0.284633   0.206466    0.299077 
H -1.77774  -1.66919  -0.257857   0.0925657  0.115682   -0.126876 
H  2.66891  -2.09547  -0.170373  -0.160595   0.102107   -0.106431 
H  4.85718  -1.54499  -0.97762    0.128242   0.0244327   0.0807016
36
Energy=-232.897258904 Properties=species:S:1:pos:R:3:forces:R:3
C  3.86645     5.18518  -0.95416     0.842094   -0.735691  -1.17908  
N  3.72303     4.23186   0.100915    0.396702   -0.226116   0.850645 
C  4.70458     4.2911    1.15683    -0.927554    0.0685679  0.606687 
C  3.01703     3.06129  -0.0342052  -0.413197   -0.974569  -1.51647  
C  2.80523     2.5338   -1.35609    -0.362236    0.384275   1.70836  
C  2.0367      1.42663  -1.56898    -0.393359   -0.578222   0.470099 
C  1.44195     0.737398 -0.508345    0.154261   -0.722624   1.55906  
C  0.822252   -0.584464 -0.517087   -0.160172    0.911885  -1.59755  
C  0.0864145  -1.17979   0.425362    1.44782    -0.562135  -1.25059  
C -0.453435   -2.49874   0.186515   -2.46122    -0.302471   0.947661 
C  0.136928   -3.66903  -0.263884    1.44526     1.29645   -0.513869 
C -0.543099   -4.84817  -0.33043    -0.234793   -0.512534  -0.151527 
C -1.87495    -4.88375   0.0377355   0.661954    0.0883177 -0.151088 
N -2.6038     -6.08523   0.00302964 -0.86786    -1.62594    1.23617  
O -3.17148    -6.39609  -1.01149    -0.0551518  -0.0367695 -0.634878 
O -2.68683    -6.72751   1.04819     0.287864    0.539326  -0.665309 
C -2.53454    -3.75601   0.466121   -0.491321    0.197873   0.52974  
C -1.82861    -2.58481   0.566099    0.671213   -0.0568913 -0.172489 
C  1.68385     1.20006   0.793034    0.275951    0.728609   0.0159739
C  2.46818     2.3029    1.03453     0.376327    0.833607  -0.543548 
H  2.9437      5.66967  -1.19484    -0.711424    0.446876   0.14681  
H  4.12656     4.60698  -1.86919     0.383619    0.774849   0.122492 
H  4.64461     5.94286  -0.748728   -0.440205   -0.575086   0.0526099
H  5.73244     4.47603   0.850815   -0.0666831  -0.0902801 -0.328698 
H  4.37989     5.08819   1.82599     0.348808    0.161226   0.395153 
H  4.6163      3.33822   1.6722      0.469287    0.0837143  0.257331 
H  3.27202     2.98817  -2.19015     0.157629    0.334934  -0.527074 
H  1.88344     1.08265  -2.56502    -0.0157626  -0.295629  -0.547311 
H  0.859429   -1.03936  -1.5047     -0.00988332 -0.250139   0.0983383
H -0.00635909 -0.807907  1.40302    -0.411774    0.463122   0.836862 
H  1.17554    -3.61177  -0.620849   -0.433346   -0.132932   0.328278 
H -0.0230638  -5.73044  -0.659465   -0.0969143  -0.197552  -0.0483847
H -3.56986    -3.84136   0.806634    0.345647    0.163378  -0.261036 
H -2.34869    -1.71752   0.928626    0.0881321   0.251211   0.0498674
H  1.23006     0.712718  1.64738     0.233364    0.011681  -0.188688 
H  2.64768     2.60154   2.05469    -0.0330792   0.135679   0.0654538
36
Energy=-233.462251911 Properties=species:S:1:pos:R:3:forces:R:3
C -2.09115  -3.82829  -2.82531  -0.134251    0.634742    0.449276 
N -1.56882  -2.51216  -3.1883   -0.807551   -1.65117    -0.0566923
C -2.03095  -1.90395  -4.39643   0.346951    1.07311     0.428631 
C -0.731274 -1.85684  -2.31095   0.601149    0.649713    0.442035 
C -1.16243  -1.43036  -1.02845   0.186537   -0.218149   -0.825503 
C -0.337726 -0.735149 -0.188181  0.70499     0.814553    0.169426 
C  0.976736 -0.384144 -0.585128 -0.467711   -0.108206   -0.536901 
C  1.90328   0.414271  0.164093  0.388416   -0.00193397  0.589155 
C  1.85058   0.703149  1.48259  -0.142294    0.18288     0.322016 
C  2.75948   1.54308   2.24206  -0.160903    0.152781   -0.352387 
C  3.72822   2.35827   1.61199  -0.57681    -0.884364    0.105705 
C  4.58683   3.08712   2.38019   0.99902     0.557075   -0.512253 
C  4.49987   3.09448   3.76802  -0.391007    0.313182    0.0101029
N  5.40017   3.90555   4.52512   0.212268   -0.427332    0.587703 
O  6.359     4.36548   3.93558   0.00977173  0.24126     0.0305848
O  5.20723   4.03045   5.7308   -0.0601111  -0.0151974  -0.73391  
C  3.46205   2.41319   4.39301   0.107634   -0.23111    -0.108607 
C  2.62198   1.6264    3.63934  -0.402659   -0.105264   -0.0534471
C  1.38196  -0.784605 -1.8719    0.633678   -0.127568    0.248191 
C  0.587208 -1.5338   -2.70239  -0.362091   -0.454635    0.0229635
H -1.41325  -4.5878   -3.20093   0.018334   -0.339405   -0.248038 
H -3.12795  -4.05584  -3.14645   0.610891    0.475619   -0.0369916
H -2.05686  -3.87411  -1.74104  -0.129583   -0.24002     0.222201 
H -1.22661  -1.26938  -4.74345   0.304902    0.114946   -0.552379 
H -2.34852  -2.58329  -5.17442   0.0549265  -0.267547    0.126731 
H -2.83198  -1.19829  -4.13764  -0.433203   -0.133753   -0.26768  
H -2.18717  -1.58249  -0.752952 -0.25294    -0.229849    0.109221 
H -0.723441 -0.302769  0.735098  0.0858858  -0.36363    -0.165171 
H  2.79387   0.72657  -0.376962 -0.259989    0.0246187  -0.0765415
H  1.04963   0.300734  2.09106  -0.0988444  -0.0474912  -0.134421 
H  3.75641   2.33338   0.528862  0.257808    0.237607    0.248475 
H  5.38978   3.66665   1.91241  -0.346829   -0.133662    0.18945  
H  3.38031   2.47809   5.45796  -0.121359    0.00557228  0.326886 
H  1.79295   1.09952   4.12103   0.426607    0.0985139  -0.154295 
H  2.41406  -0.560081 -2.16443  -0.437436   -0.081254   -0.0055842
H  1.00811  -1.98171  -3.60865  -0.364196    0.485368    0.192049 
36
Energy=-231.040783832 Properties=species:S:1:pos:R:3:forces:R:3
C -4.57078  -1.38329    0.0668286   0.267199   0.716258  -0.412033  
N -3.45565  -1.22822   -0.865583   -0.656964   0.339656   0.110257  
C -3.59096  -1.50212   -2.26566    -0.789036  -1.73585    0.575663  
C -2.27735  -0.671107  -0.416243    1.13513    0.521495   0.511257  
C -2.19707   0.673682   0.0283712   0.0115614 -1.09693   -0.258457  
C -1.01184   1.23014    0.42218     2.28223    0.672087  -0.145224  
C  0.19395   0.487364   0.368105    2.39754   -3.0959    -2.67554   
C  1.76041   0.598861   0.185091   -1.82507    3.90342    2.32339   
C  2.93492  -0.0402039 -0.00667039 -1.25066   -0.49819   -0.091008  
C  4.2658    0.433357   0.329336   -0.0709589  0.374971   0.13891   
C  4.47203   1.59632    1.10712    -0.623184  -0.791104  -0.783794  
C  5.74547   2.01898    1.34851     0.682791   1.12111    0.449544  
C  6.85055   1.30558    0.897351   -0.582755  -0.378848  -0.30308   
N  8.17619   1.76605    1.16946     0.786324   1.21547    0.362645  
O  8.70943   1.29581    2.15586     0.0432454 -0.127117  -0.323799  
O  8.66153   2.66091    0.483784   -0.626541  -0.957114   0.378588  
C  6.66399   0.0857428  0.257794    0.0190731  0.388001  -0.00113613
C  5.38743  -0.328052  -0.0454215  -0.579356  -0.326819   0.0213189 
C  0.106879 -0.83505   -0.105167   -1.01264   -1.09735    0.466041  
C -1.08342  -1.42581   -0.44696    -0.825294  -0.334939   0.277991  
H -4.32664  -2.15555    0.788996   -0.0768552 -0.344692   0.0780592 
H -5.56437  -1.58677   -0.381769    0.862584   0.0615059 -0.0775006 
H -4.63181  -0.444103   0.608215   -0.357514   0.183724   0.350279  
H -4.66123  -1.57419   -2.40489    -0.36588    0.223989  -0.572147  
H -3.15266  -0.8311    -2.99039     0.240791   0.337451   0.33189   
H -3.23487  -2.53057   -2.41429     0.332529  -0.0149593 -0.633092  
H -3.07286   1.28891   -0.0318621  -0.260372   0.123151   0.192669  
H -0.943645  2.29704    0.634917   -0.156367  -0.213174   0.161902  
H  1.80729   1.63873    0.501131    1.28648    0.541431   0.0778789 
H  2.94438  -1.03066   -0.445536   -0.0267688 -0.188339   0.113472  
H  3.58555   2.11753    1.4493      0.394087   0.106862   0.0562827 
H  5.92332   2.95638    1.88615    -0.0989638 -0.362375  -0.128732  
H  7.52899  -0.474052  -0.0310206   0.173414  -0.307107  -0.126813  
H  5.23081  -1.29414   -0.53436     0.101943   0.451775   0.0530972 
H  1.02736  -1.42997   -0.101284   -0.776566   0.0596606 -0.13281   
H -1.12952  -2.5051    -0.626136   -0.0551835  0.528785  -0.36597   
36
Energy=-231.272520429 Properties=species:S:1:pos:R:3:forces:R:3
C  5.34871   -1.76101   -3.64345  -0.463376  -0.567744  -0.770233  
N  3.88599   -1.79757   -3.66002   0.692851   0.431071   1.09782   
C  3.11834   -2.32131   -4.75017   0.778272   1.58958   -0.674465  
C  3.24759   -1.45867   -2.48602  -1.04575    0.249621   1.24738   
C  3.38118   -2.22885   -1.30214  -0.236491   0.632437  -1.04092   
C  2.70147   -1.91189   -0.158883 -1.94292    0.646064   1.489     
C  1.80657   -0.813428  -0.125572 -1.73055    2.77648   -1.8567    
C  0.649082  -0.0801983  0.611558  1.07776   -2.77733    2.90446   
C  0.284495   1.17169    0.964412  0.919581  -0.512212  -1.27068   
C -0.560661   1.59106    2.06941  -0.621902  -0.708972   0.684588  
C -1.82173    1.0076     2.33258   1.1714     0.301032  -0.744445  
C -2.55733    1.45913    3.38785  -1.25599   -0.182394   0.617021  
C -2.07664    2.44074    4.24753   0.598641  -0.0584546 -0.270841  
N -2.85906    2.87842    5.36051  -1.1187     0.49978    0.247175  
O -3.22502    2.01006    6.12894   0.0866423  0.109156  -0.00698857
O -3.19408    4.05644    5.44118   0.712066  -0.890007  -0.14871   
C -0.781384   2.91831    4.08608  -0.451849   0.179165  -0.244501  
C -0.0464192  2.51755    2.9943    0.420275  -0.213791  -0.533123  
C  1.65791   -0.0765323 -1.31521   0.98095    0.472267  -0.785427  
C  2.37769   -0.345979  -2.45185   0.770387  -0.193976  -0.474904  
H  5.70886   -2.78389   -3.60456   0.536546  -0.29873    0.200139  
H  5.86254   -1.15058   -2.87324  -1.01608   -0.363457  -0.280783  
H  5.61248   -1.36381   -4.61893   0.451454   0.190323  -0.200121  
H  3.81359   -2.28169   -5.57788   0.0619988 -0.471511  -0.57913   
H  2.68007   -3.30507   -4.66213   0.0178242 -0.286706   0.415136  
H  2.35747   -1.57201   -5.0075   -0.318911  -0.346029   0.129534  
H  3.96112   -3.12974   -1.33682   0.317362  -0.101645   0.0585895 
H  2.71301   -2.58552    0.698009  0.29749    0.230408  -0.0792515 
H  0.183044  -0.90284    1.1496   -0.550951   0.196758   0.715102  
H  0.618233   2.01686    0.3745    0.642288   0.126716   0.201724  
H -2.15575    0.238259   1.64619  -0.195291   0.156248   0.229713  
H -3.56617    1.07092    3.56376   0.389593   0.0777023 -0.032104  
H -0.411267   3.63196    4.7923    0.260774   0.199296   0.161444  
H  0.979447   2.87617    2.86818  -0.457452  -0.0555449 -0.0224137 
H  1.00608    0.803908  -1.28078   0.455468  -0.466221  -0.498423  
H  2.37213    0.362836  -3.2865   -0.233407  -0.569376   0.115345  
36
Energy=-231.213310733 Properties=species:S:1:pos:R:3:forces:R:3
C  4.84264   3.18134    3.28517   0.913537   0.493408   -0.9706     
N  4.63288   3.02215    1.84585  -1.31692   -0.803887    0.728043   
C  5.29732   3.78592    0.831846  0.53314    1.36642     1.6432     
C  3.80079   1.99743    1.44802  -0.95374   -1.0954     -0.554567   
C  4.12605   0.632839   1.65942  -0.290296   1.13901    -0.283569   
C  3.31733  -0.375429   1.21348  -1.3854    -1.31125    -1.59562    
C  2.13273  -0.0913046  0.489204 -2.32106    2.51161    -1.68242    
C  0.997264 -0.616595  -0.437538  1.99538   -3.63901     1.39744    
C -0.340674 -0.511954  -0.591246 -0.2337     1.17511     0.648717   
C -1.32451  -1.43107   -1.14452   1.26305   -0.54722    -1.09487    
C -2.65363  -1.10677   -1.50266   1.37962    0.388698    0.863374   
C -3.47287  -2.08658   -1.97951  -1.24906   -0.151142   -0.322919   
C -3.0202   -3.38656   -2.17654   0.533357   0.146763    0.051001   
N -3.89418  -4.38794   -2.70169  -1.001     -0.493471    0.31646    
O -4.46259  -4.10863   -3.73964   0.0599493 -0.0732655   0.00495607 
O -4.097    -5.41374   -2.05897   0.613646   0.788373   -0.480175   
C -1.6789   -3.68415   -1.96628  -0.244022  -0.0493864   0.415049   
C -0.851435 -2.72432   -1.43075   0.136101  -0.0960395  -0.188459   
C  1.8374    1.26499    0.257719 -0.0180962  1.00385     0.864159   
C  2.60729   2.28838    0.750262  0.458276   0.435324    0.616855   
H  5.31854   2.28642    3.67267  -0.0652205 -0.228011    0.304613   
H  3.97397   3.45149    3.91944   0.108348  -0.251279   -0.812921   
H  5.56922   3.98563    3.3491    0.113521   0.207196    0.392542   
H  6.35129   3.61538    1.0054    0.781923  -0.1186     -0.532212   
H  5.04793   3.62921   -0.207799 -0.411761  -0.389822    0.273659   
H  5.14813   4.83548    1.11949  -0.0807272  0.315621   -0.600292   
H  5.07238   0.391739   2.10153   0.128366  -0.0813367   0.292002   
H  3.64443  -1.41382    1.26763  -0.123973   0.189617    0.307331   
H  1.48493  -1.46995   -0.903777 -0.410928  -0.500403   -0.439125   
H -0.852948  0.383477  -0.260381  0.111605   0.207583    0.537457   
H -2.96463  -0.0806848 -1.34452  -0.243006  -0.217469   -0.0868873  
H -4.52516  -1.87083   -2.19293   0.415349  -0.0266232  -0.000579845
H -1.33943  -4.67663   -2.17787   0.228078  -0.283376   -0.0600812  
H  0.208998 -2.94509   -1.27693  -0.577693  -0.00765329  0.0295015  
H  0.897047  1.4919    -0.257525  0.695065   0.33145     0.310984   
H  2.24118   3.31961    0.710103  0.458294  -0.335387   -0.292034   
36
Energy=-232.507351691 Properties=species:S:1:pos:R:3:forces:R:3
C  5.3892    3.24785   -2.26848   -0.143721  -0.638626   -0.0722975
N  5.1803    1.8009    -2.29502   -0.289518   1.12292    -0.165712 
C  6.10378   0.905213  -2.92277    1.09799    1.13246     0.460528 
C  4.10774   1.28401   -1.59995   -0.982302  -0.672387    0.689612 
C  3.99299   1.39837   -0.190578   0.287867  -0.231787   -1.13664  
C  2.95086   0.835965   0.492911  -1.4387    -1.24069     0.409043 
C  1.95815   0.0844044 -0.184046   0.228816   0.235039   -1.49898  
C  0.718805 -0.611624   0.169765  -0.52268    0.00744773  2.17239  
C -0.367376 -0.0793343  0.771041  -0.0672611  1.04234     0.233385 
C -1.49793  -0.698153   1.44759   -0.0126956 -1.27199    -0.956505 
C -2.64051  -0.025709   1.93984    1.65609    0.0446367  -0.603833 
C -3.60385  -0.738032   2.59033   -1.11805    0.112471    0.774849 
C -3.52055  -2.11861    2.73432    0.646633   0.162155   -0.399159 
N -4.55124  -2.84503    3.40733   -0.951312   0.0352176   1.1423   
O -5.57674  -3.01778    2.77727    0.220541  -0.130852    0.0570939
O -4.40194  -3.16534    4.58274    0.23118    0.18852    -1.18832  
C -2.47664  -2.80871    2.12946   -0.0126669  0.134542    0.413962 
C -1.46587  -2.10246    1.51927   -0.0371125 -0.0653795  -0.17456  
C  2.10025  -0.049279  -1.5777    -0.225144   0.165272   -0.208477 
C  3.10682   0.559     -2.28442    0.439028   0.621069   -0.0944846
H  5.93801   3.5141    -3.16594    0.212129   0.142602    0.0100183
H  5.88943   3.68022   -1.37814   -0.0436502 -0.489812   -0.256811 
H  4.40273   3.69405   -2.35022   -0.135452   0.272911    0.10063  
H  6.59739   0.365379  -2.12591    0.252905  -0.808961    0.17161  
H  5.728     0.224978  -3.67356   -0.388526   0.0243843  -0.117742 
H  6.89241   1.54995   -3.3338    -0.161561  -0.316709   -0.375886 
H  4.79102   1.86173    0.354945   0.123011   0.288081    0.091563 
H  2.94649   0.820331   1.58282   -0.123882   0.298293   -0.254156 
H  0.731211 -1.69078    0.0330589  0.231986   0.150369   -0.104248 
H -0.487613  0.996544   0.812543   0.562642   0.266628    0.034165 
H -2.673     1.04825    1.79795   -0.238259  -0.140024    0.187001 
H -4.45946  -0.22483    3.04195    0.291567  -0.148781   -0.247603 
H -2.46207  -3.87601    2.20477    0.108239  -0.357427   -0.0771967
H -0.648792 -2.63813    1.02698   -0.41062    0.171767    0.414208 
H  1.30859  -0.586331  -2.11258    0.417905   0.179101    0.0973948
H  3.07099   0.586222  -3.37853    0.294586  -0.284798    0.472863 
36
Energy=-232.975634019 Properties=species:S:1:pos:R:3:forces:R:3
C  6.15875   1.68917   -2.35934     0.530821   0.272656    0.948983 
N  5.91473   0.918803  -1.13976     0.209547   0.853911   -2.07028  
C  7.00279   0.54391   -0.291945   -0.856974  -0.486571    0.770953 
C  4.60188   0.654788  -0.81205    -1.07063   -0.565208    0.57403  
C  3.68911   1.68125   -0.457345    0.798345  -0.720845   -0.100565 
C  2.40396   1.40159   -0.0835931  -1.13581   -0.781819    0.618727 
C  1.94433   0.0632797 -0.00450721  0.991688  -0.425145   -0.381875 
C  0.655126 -0.480336   0.348759   -1.1056     0.711618    0.327283 
C -0.543596  0.0523837  0.0263802  -0.0122456  0.211218    0.0290027
C -1.85155  -0.351492   0.510759    0.0842649 -0.118117    0.303874 
C -2.01303  -1.41003    1.43455     0.551467   0.628426   -0.885143 
C -3.26958  -1.77037    1.8216     -0.411302  -0.905907    0.737306 
C -4.39604  -1.08799    1.37535     0.624211   0.0624857   0.140184 
N -5.68226  -1.52089    1.82437    -1.02461    0.593927    0.606021 
O -6.48994  -1.86977    0.985087    0.288315  -0.0175005   0.101353 
O -5.93387  -1.41393    3.02092     0.450523  -0.358383   -0.801718 
C -4.24234   0.0436738  0.583172   -0.163386  -0.489696   -0.120661 
C -2.98772   0.387904   0.135723    0.476      0.247164   -0.056699 
C  2.86833  -0.947778  -0.327513   -0.261223  -0.295643   -0.236816 
C  4.14216  -0.680158  -0.761555    0.31486    0.417821   -0.371563 
H  5.39823   2.45673   -2.45924    -0.198518  -0.00339077 -0.225498 
H  6.26162   1.13353   -3.31357    -0.262361  -0.160902    0.624428 
H  7.09983   2.19261   -2.15979     0.248611   0.276809   -0.390148 
H  6.83439  -0.493901  -0.0376774   0.448155  -0.641475    0.102509 
H  7.99188   0.683846  -0.703941   -0.12355    0.0976903  -0.246098 
H  6.89589   1.0717     0.665444    0.369318   0.297821    0.0209483
H  4.04671   2.69006   -0.39765     0.0840796  0.28539    -0.156354 
H  1.75776   2.18609    0.310302    0.0946177 -0.117034   -0.364703 
H  0.649251 -1.39624    0.935704    0.268217   0.195814   -0.0966871
H -0.595074  0.885958  -0.66369     0.235429   0.151232    0.125662 
H -1.1102   -1.90904    1.76692    -0.427869  -0.13644     0.0977314
H -3.4184   -2.63377    2.47871     0.0860265  0.357383   -0.167354 
H -5.11895   0.586712   0.297392   -0.198549   0.278473   -0.139728 
H -2.85577   1.286     -0.474949   -0.0992215 -0.434585    0.147723 
H  2.50378  -1.98133   -0.317029    0.270833   0.37338     0.0185348
H  4.75939  -1.48164   -1.18076    -0.0734762  0.34544     0.516636 
36
Energy=-232.915671883 Properties=species:S:1:pos:R:3:forces:R:3
C  2.78274   5.57035   0.330282 -0.89462     0.591646    -0.269691 
N  1.4637    4.9461    0.43828   1.50523    -0.378698    -0.134452 
C  0.260158  5.7197    0.418586 -0.167592   -0.61288      1.39668  
C  1.42775   3.56836   0.402968 -0.354373   -1.40552     -0.155714 
C  1.81311   2.83029  -0.745653 -0.314552    0.52062      0.702769 
C  1.72323   1.46655  -0.786269 -0.598323   -0.970878     0.184483 
C  1.20641   0.738568  0.314416 -0.209707    0.842691    -0.131325 
C  0.975447 -0.676471  0.355329  0.326896   -1.08092     -0.100956 
C  1.47207  -1.611    -0.484121  0.749746    0.0146469   -0.879682 
C  1.28933  -3.05403  -0.538319 -0.606772   -0.0280943    1.30556  
C  2.19403  -3.98215  -1.10409  -0.589555    1.63635      0.118375 
C  1.87534  -5.30768  -1.10404   0.32965    -1.20798     -0.547611 
C  0.708828 -5.77923  -0.511944 -0.0342297   0.787931     0.0891859
N  0.401919 -7.17529  -0.515564  0.194306   -1.29945     -0.764907 
O  0.876304 -7.82508   0.396135 -0.287656    0.135107    -0.0362513
O -0.217278 -7.65966  -1.45814   0.384346    0.755487     0.883305 
C -0.116659 -4.89608   0.173955  0.00256822 -0.166747    -0.364194 
C  0.158003 -3.54855   0.135329  0.0593653   0.0880099    0.262917 
C  0.797309  1.48407   1.43567   0.288424   -0.634921     0.371629 
C  0.936998  2.84679   1.51403   0.455209    0.478635    -0.173588 
H  3.05212   5.62544  -0.719438  0.49595     0.0156716   -0.310835 
H  3.62443   5.14522   0.913964 -0.935922   -0.227336    -0.235698 
H  2.61476   6.58676   0.67321   0.291779    0.289509     0.109974 
H  0.248015  6.19769   1.38887  -0.412364    0.954729     0.342413 
H  0.150821  6.44889  -0.371313  0.215361    0.00536829  -0.371467 
H -0.600855  5.03827   0.448425  0.254329    0.102538    -0.412943 
H  2.09696   3.36543  -1.63007   0.250904    0.183339    -0.154087 
H  1.89799   0.926715 -1.71697   0.210173    0.199212     0.282158 
H  0.429786 -1.03208   1.22666  -0.0667404   0.170768    -0.139249 
H  2.13171  -1.31497  -1.29094   0.0736071   0.457336    -0.0172203
H  3.09675  -3.57606  -1.5454   -0.0600407  -0.326809    -0.0308665
H  2.52833  -6.03236  -1.60188  -0.16505     0.29522      0.230537 
H -0.979594 -5.28852   0.670291 -0.305523   -7.66234e-05  0.228194 
H -0.477387 -2.84822   0.68554   0.166005   -0.37875     -0.402044 
H  0.444339  0.922972  2.30849   0.0464878   0.300293    -0.305771 
H  0.78467   3.36058   2.46897  -0.297322   -0.106052    -0.569628 
36
Energy=-231.389481314 Properties=species:S:1:pos:R:3:forces:R:3
C  2.45116   -4.78327  -3.31549    -0.37185    0.449971   0.378045 
N  1.46779   -3.71799  -3.12796     0.726961  -0.954777  -0.128672 
C  0.293397  -3.6661   -3.94271    -0.256053  -0.934621   0.665993 
C  1.64805   -2.81724  -2.09992     0.0728645  0.907814   0.876173 
C  1.63234   -3.21095  -0.737086    0.196875   0.207647  -1.15848  
C  1.75993   -2.30033   0.274836   -0.387677   1.80389    1.03892  
C  1.87988   -0.915849 -0.00337081 -3.60254    1.82723   -1.98481  
C  1.41155    0.393701  0.716381    1.77901   -1.70591    2.76431  
C  0.588484   1.46135   0.80203     0.0549267 -1.44344   -1.97152  
C  0.617855   2.61095   1.69293     0.310686  -0.0594374  1.30211  
C  0.586294   3.96275   1.27869     0.0782115 -1.77099   -0.414765 
C  0.703887   4.94857   2.21298     0.247495   1.22937    0.100558 
C  0.797947   4.66201   3.57045    -0.420303  -0.371728  -0.656005 
N  0.898648   5.74815   4.49379    -0.209906   0.337651   1.45671  
O  1.98303    6.28097   4.63047    -0.335374  -0.0523023 -0.34653  
O -0.0928703  6.02075   5.16391     0.684768  -0.261872  -0.711403 
C  0.684063   3.34579   4.00223     0.175619   0.479908   0.0599983
C  0.623259   2.33408   3.0719     -0.0636614 -0.257922  -0.276995 
C  1.8617    -0.534311 -1.35779     0.780944  -0.0257331 -0.490859 
C  1.79458   -1.44132  -2.38515     0.636109  -0.645953  -0.326205 
H  2.9319    -4.63466  -4.2769      0.0784597 -0.215389  -0.340502 
H  2.0823    -5.82604  -3.2353     -0.203732   0.565617  -0.0813552
H  3.20753   -4.634    -2.55095     0.118485  -0.122337   0.0881271
H -0.495641  -3.24232  -3.33617    -0.303883   0.487313  -0.0438974
H  0.374298  -3.14697  -4.88694     0.202113   0.160429  -0.318387 
H -0.0180224 -4.70895  -4.09124     0.0210919  0.0951736 -0.455102 
H  1.42683   -4.23592  -0.499719    0.175312  -0.31707    0.0449811
H  1.61485   -2.60052   1.31263     0.179114  -0.0516198 -0.22925  
H  2.12771    0.253447  1.52314     0.198542   1.30735    0.955563 
H -0.225907   1.57223   0.096221    0.0443883 -0.12519   -0.55086  
H  0.500724   4.14443   0.213672    0.0696106  0.247546   0.195639 
H  0.755007   5.99815   1.90447    -0.0862686 -0.401687   0.0560769
H  0.702464   3.15289   5.0546     -0.0604167 -0.189813   0.321496 
H  0.517478   1.29672   3.40295     0.210415   0.441885  -0.147499 
H  2.00492    0.529244 -1.58044    -0.238363  -0.449377  -0.0424332
H  1.97414   -1.11811  -3.41587    -0.501974  -0.191627   0.37082  
36
Energy=-231.355787106 Properties=species:S:1:pos:R:3:forces:R:3
C  1.7115    -2.35336    5.44876   -0.482353  -1.16232   -0.392737 
N  1.49837   -2.73373    4.05199    1.01217    1.23121    0.200788 
C  1.29855   -4.07637    3.59499    0.0634056 -0.394783   1.94365  
C  1.4139    -1.70728    3.13549   -0.108742   1.05255   -1.13494  
C  0.357057  -0.761064   3.15397    0.979772  -0.714532   0.156076 
C  0.255904   0.220885   2.20791    0.0166612  0.798603  -1.93345  
C  1.19212    0.308501   1.14753   -0.144129  -3.47089   -2.7056   
C  1.09178    0.757608  -0.345686  -1.34399    2.80288    1.95394  
C  0.996628   0.458374  -1.65948   -0.0242806 -1.10551    1.70952  
C  0.955895   1.37614   -2.7845     0.484284   0.879083   0.0607855
C  0.450332   2.69165   -2.66695    0.229216  -1.37308    0.366786 
C  0.425051   3.49625   -3.76721   -0.515719   1.23748   -0.498663 
C  0.935209   3.07749   -4.99116    0.148869  -0.676244   0.470015 
N  0.909511   3.94464   -6.12713   -0.786311   1.09914   -0.73141  
O  1.78527    4.78698   -6.17143   -0.0478157 -0.275256  -0.104429 
O -0.0179614  3.87155   -6.92771    0.902484  -0.314294   0.792934 
C  1.56588    1.84239   -5.08402   -0.454421   0.218504  -0.0691787
C  1.54974    0.994202  -4.00093    0.0469722 -0.397702   0.58566  
C  2.21725   -0.655228   1.12154    0.751051   0.180074   0.431871 
C  2.3662    -1.6091     2.09652    0.239952   0.158412   0.901777 
H  0.817495  -1.86091    5.81722   -0.0812926  0.336285   0.256591 
H  2.60667   -1.75054    5.70397   -0.394398  -0.233248  -0.728881 
H  1.78939   -3.30622    5.96345    0.131003  -0.0196626  0.437815 
H  0.246154  -4.28012    3.73991   -0.723097  -0.451542  -0.461619 
H  1.60859   -4.3445     2.59519    0.207441   0.462659  -0.0771435
H  1.79587   -4.70665    4.34465    0.222809  -0.318982  -0.439448 
H -0.425815  -0.87781    3.8769    -0.0894597  0.107404   0.315897 
H -0.629082   0.855424   2.15961    0.227379  -0.0605826  0.173324 
H  1.0206     1.80743   -0.0695952  0.144772   0.969159  -1.17036  
H  0.929766  -0.576406  -1.97325    0.283829  -0.207398   0.118543 
H  0.0725036  2.98362   -1.69403   -0.0512712  0.180806  -0.318464 
H -0.0292835  4.49126   -3.71303    0.209112  -0.33358    0.0321714
H  2.00135    1.56341   -6.0208     0.216747  -0.219583  -0.217173 
H  2.05745    0.0269249 -4.06029   -0.314221   0.33633   -0.0296026
H  2.97273   -0.561622   0.333047  -0.340416  -0.246864   0.260059 
H  3.27897   -2.21248    2.13982   -0.616016  -0.0745237 -0.155104 
36
Energy=-231.602087024 Properties=species:S:1:pos:R:3:forces:R:3
C  1.89788   -3.23543  -4.72235   -0.986934    -0.645675   0.08017   
N  0.768889  -3.00614  -3.82039    1.17434      0.588379  -0.733445  
C -0.551265  -3.50221  -4.06468    0.83865     -1.03812   -0.624066  
C  1.0277    -2.31341  -2.65684    0.0334588    0.892077   1.29328   
C  1.86571   -2.83313  -1.63694   -0.908213     0.379956  -0.867374  
C  2.07263   -2.15969  -0.465117  -0.57174      1.3324     2.0403    
C  1.42563   -0.9244   -0.212083  -1.97348      2.38173   -1.25661   
C  1.08192    0.17761   0.811593   2.65774     -1.89785    2.38282   
C  1.28256    1.50766   0.935545  -0.202884    -0.631189  -1.43697   
C  1.35931    2.35225   2.11786   -0.732493    -0.721472   1.29274   
C  0.483842   3.42416   2.40861    0.758858    -0.864107  -1.0695    
C  0.665798   4.14081   3.55399   -0.421458     1.17883    0.30463   
C  1.65557    3.81104   4.47339   -0.363485    -0.449066  -0.00253704
N  1.77618    4.57546   5.67453    0.794186     0.0880293  0.449158  
O  1.36935    5.72102   5.64905   -0.172429    -0.132112   0.0952014 
O  2.3497     4.06865   6.63406   -0.470377     0.189391  -0.669276  
C  2.42758    2.67324   4.27031    0.0866493    0.314919  -0.0815761 
C  2.29779    1.97176   3.09394   -0.127954    -0.397539  -0.159887  
C  0.571618  -0.434822 -1.21772    0.241406     0.118437  -1.11182   
C  0.400865  -1.06921  -2.42232    0.292967    -0.464264  -0.731329  
H  2.7252    -3.65414  -4.15867    0.280188     0.136583   0.0518093 
H  2.25447   -2.38805  -5.34256   -0.412383    -0.0616299  0.562912  
H  1.53704   -4.01241  -5.38944    0.28785     -0.121734  -0.4099    
H -0.781997  -4.18015  -3.25399   -0.546647    -0.102394   0.52342   
H -1.3468    -2.78449  -4.20472   -0.0280968    0.373979  -0.058073  
H -0.454084  -4.15921  -4.9396    -0.409746     0.32433   -0.0900841 
H  2.27268   -3.81757  -1.75695    0.272171    -0.157759  -0.0970457 
H  2.61093   -2.63052   0.357521   0.186383     0.155771  -0.317997  
H  0.836841  -0.373597  1.71687   -0.0182671    0.350686   0.61091   
H  1.39892    2.1202    0.0495699  0.306339    -0.144559  -0.388189  
H -0.281093   3.6423    1.67249    0.0225391    0.177289   0.271829  
H  0.0445466  5.01881   3.76028    0.166446    -0.379784  -0.0136654 
H  3.14505    2.40597   5.01785    0.222823    -0.176824   0.214317  
H  2.89005    1.06612   2.93283   -0.166076     0.458972  -0.0148327 
H  0.108513   0.544052 -1.04869    0.000303762 -0.582824  -0.435753  
H -0.117948  -0.561222 -3.242     -0.110629    -0.472857   0.396437  
36
Energy=-233.747337597 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0131577   -3.9591    3.86325   -0.361284    0.652209   0.958563 
N -0.894617    -3.18247   3.06984   -0.228789   -0.267174   0.580771 
C -2.29911     -3.51453   3.07465   -0.00595341 -0.0681438 -0.731311 
C -0.369479    -2.30545   2.17232   -0.163689    0.387475  -1.12027  
C  0.535934    -1.30909   2.53512    0.059748    0.452382  -0.400177 
C  1.04959     -0.424974  1.59894    0.169058    0.210168   1.00077  
C  0.731008    -0.516113  0.253522  -0.0411454   0.027197  -0.150845 
C  1.24172      0.357032 -0.770944  -0.672246   -0.510423  -0.329666 
C  2.25352      1.2145   -0.640187   0.8008      0.383602   0.308116 
C  2.70369      2.14181  -1.64328   -0.394044    0.269112  -0.507195 
C  1.89962      2.48201  -2.76694    0.235546    0.0185619  0.493652 
C  2.3861       3.3307   -3.72702   -0.154185    0.141526  -0.559629 
C  3.65295      3.89941  -3.58213    0.0122088  -0.0263371  0.0343823
N  4.18368      4.74788  -4.59115   -0.727853    0.27153   -0.230827 
O  3.54112      4.8256   -5.62688    0.32226     0.0700521 -0.0740765
O  5.19074      5.38064  -4.35028    0.177301   -0.0498478 -0.0970017
C  4.40931      3.67483  -2.44828   -0.282536   -0.746031   0.472997 
C  3.9405       2.77906  -1.50114    0.334684    0.132866  -0.0718851
C -0.189237    -1.50802  -0.0979812  0.130219    0.129171  -0.67662  
C -0.743872    -2.36124   0.813708   0.615789    0.350859   0.155718 
H  0.000947161 -4.95568   3.48283    0.212441   -1.00595   -0.0984244
H -0.277858    -3.96831   4.93118    0.00336574 -0.0364495 -0.323234 
H  1.01155     -3.54214   3.80133    0.0985284  -0.0205805 -0.096049 
H -2.7317      -3.13042   2.14057   -0.0539711  -0.129586   0.318429 
H -2.53241     -4.59305   3.13473    0.419496    0.339183   0.0127948
H -2.78768     -3.00502   3.89986   -0.150813    0.0116301  0.292281 
H  0.771388    -1.13665   3.56528    0.134773   -0.180574   0.333576 
H  1.65393      0.396786  1.98621   -0.0284823  -0.283163  -0.276285 
H  0.747349     0.251205 -1.74218    0.0960891   0.140571   0.348566 
H  2.85189      1.20131   0.27087   -0.226713    0.0922069 -0.123835 
H  0.879142     2.12373  -2.82449    0.237509   -0.0754087 -0.0912329
H  1.82838      3.59026  -4.63351    0.110003   -0.17006    0.467482 
H  5.3609       4.14703  -2.3483     0.35411     0.189474   0.0728593
H  4.57033      2.54957  -0.648001  -0.173658    0.030957  -0.0553105
H -0.399069    -1.58395  -1.16336   -0.246356   -0.217282   0.251479 
H -1.36635     -3.13643   0.450816  -0.61221    -0.513728  -0.0885588
36
Energy=-232.68817599 Properties=species:S:1:pos:R:3:forces:R:3
C -1.59457  -4.8637    0.584725  0.308316   0.25196   -0.254838  
N -2.13828  -3.53725   0.543768 -0.167293   0.236896  -0.533386  
C -3.52896  -3.32082   0.221561 -0.14785   -0.325357   0.222733  
C -1.27487  -2.48681   0.583378  0.483585   1.32888   -0.417384  
C -0.333458 -2.32438   1.599    -0.170986   0.585049  -0.052372  
C  0.529497 -1.23951   1.61645   0.417641   0.303981   0.650824  
C  0.53573  -0.2923    0.605163  0.118097  -0.831475  -2.10457   
C  1.48282   0.779225  0.224536  0.270203   0.802035   2.41534   
C  2.47646   0.965921 -0.643748 -1.29022   -1.11626   -0.9116    
C  3.36618   2.09759  -0.724498  0.342269   1.4084     0.224058  
C  3.50763   2.96784  -1.84143  -0.442827  -0.75658    0.614201  
C  4.43817   3.97384  -1.81389   0.509591   0.378619  -0.269183  
C  5.21727   4.1761   -0.673101 -0.484431  -0.0817834 -0.466603  
N  6.18814   5.21483  -0.67278   0.648424   0.22896    0.7702    
O  6.23383   5.90555   0.333429  0.0313621 -0.0654227 -0.364645  
O  6.95959   5.29635  -1.60594  -0.340703   0.108624  -0.118265  
C  5.02388   3.41803   0.465354 -0.229992  -0.333871  -0.270426  
C  4.11915   2.36977   0.422211  0.206634   0.0945845  0.0516575 
C -0.421868 -0.455152 -0.400205  0.182699   0.185352  -0.271131  
C -1.31301  -1.49074  -0.414377  0.368904  -0.213388   0.519419  
H -1.79365  -5.26925   1.55113  -0.0397115 -0.798378   0.771428  
H -0.502646 -4.86186   0.403219 -0.530171   0.182018   0.138139  
H -2.05154  -5.47543  -0.184335 -0.158274  -0.249664  -0.153313  
H -4.08024  -3.33654   1.17184  -0.244047   0.0673935 -0.095497  
H -3.78507  -2.38097  -0.300266  0.54252   -0.447272   0.295591  
H -3.87613  -4.15814  -0.376479 -0.205604  -0.0712118 -0.214655  
H -0.329494 -2.97813   2.44694   0.0539613 -0.370162   0.0793609 
H  1.14843  -1.12453   2.50762   0.161831  -0.0121901 -0.414063  
H  1.25932   1.55641   0.962737  0.72306    0.510952  -0.105937  
H  2.59331   0.27624  -1.47976   0.0358139 -0.236568   0.225141  
H  2.8313    2.87564  -2.68233   0.19657   -0.173372   0.0256794 
H  4.62013   4.64312  -2.6619   -0.247282  -0.367252   0.277075  
H  5.61115   3.61417   1.33435   0.18687    0.0835825  0.373342  
H  4.02339   1.73126   1.29419  -0.0957361  0.0862    -0.181963  
H -0.376968  0.280151 -1.20154  -0.322442  -0.278756  -0.00227447
H -1.94756  -1.58578  -1.25605  -0.670779  -0.114535  -0.452089  
36
Energy=-233.687545889 Properties=species:S:1:pos:R:3:forces:R:3
C  1.29929   5.64003  -0.90285    0.00950661  0.0287691    1.05844   
N  2.38979   4.73501  -0.68271    0.289515   -0.10902     -0.270608  
C  3.75451   5.16931  -0.865686   0.00598114  0.319756     0.219028  
C  2.10601   3.41266  -0.536726   0.313812   -1.17267     -0.227863  
C  1.21149   2.93621   0.420855   0.0224628  -0.561534     0.10019   
C  0.946939  1.58154   0.550615  -0.326793    0.601916     0.759206  
C  1.51568   0.64023  -0.292245   0.138866   -0.149396     0.00380826
C  1.28778  -0.779227 -0.212478   0.522391    0.240278    -0.695247  
C  0.388642 -1.38429   0.563106  -0.803995   -0.1954       0.446014  
C  0.206985 -2.80621   0.681091   0.497324   -0.460042    -0.116195  
C  1.13223  -3.73319   0.124728  -0.239106    0.309937     0.390058  
C  0.895977 -5.07991   0.220775   0.261261   -0.463221    -0.200913  
C -0.228505 -5.54665   0.904153   0.0240541   0.0311783   -0.129868  
N -0.500094 -6.94024   0.966785   0.672539   -0.200722     0.277481  
O  0.418252 -7.6904    0.674287  -0.299204   -0.113866    -0.11342   
O -1.58962  -7.29886   1.36288   -0.126049   -0.0937314   -0.0850509 
C -1.08339  -4.67406   1.54906    0.0360855   0.821527    -0.379462  
C -0.873542 -3.31164   1.41116   -0.298697   -0.201035     0.0661457 
C  2.42279   1.12581  -1.23862   -0.009321   -0.600887    -0.33628   
C  2.73417   2.45104  -1.35516   -0.615051   -0.208387     0.332927  
H  1.60121   6.33205  -1.65651   -0.0334269   0.655215    -0.565756  
H  1.0297    6.19188   0.0180357  0.0943145  -0.000499834 -0.231095  
H  0.421234  5.09106  -1.22241   -0.1071     -0.0828922   -0.115021  
H  4.13316   5.45505   0.125355   0.242654    0.0311761   -0.0899608 
H  4.4614    4.43796  -1.29772   -0.679287    0.158626     0.200539  
H  3.74953   6.05958  -1.48752    0.163235    0.113444    -0.172378  
H  0.79075   3.59828   1.14958   -0.217161    0.350478     0.0125362 
H  0.331367  1.28542   1.40142    0.0627891  -0.0308973   -0.391993  
H  1.89381  -1.37654  -0.901571  -0.0907499   0.21332      0.357881  
H -0.32671  -0.782019  1.12327    0.276185   -0.137224     0.0201678 
H  2.05549  -3.37291  -0.312108  -0.256501   -0.0945332   -0.103113  
H  1.55053  -5.83508  -0.228032  -0.175362    0.441787     0.174365  
H -1.91799  -5.05906   2.09102   -0.307771   -0.126002     0.241683  
H -1.58882  -2.629     1.85791    0.189725   -0.0347623   -0.0161588 
H  2.83137   0.374387 -1.91186    0.182986    0.370662    -0.0107135 
H  3.36565   2.74248  -2.1529     0.57989     0.348657    -0.409375  
36
Energy=-233.11036618 Properties=species:S:1:pos:R:3:forces:R:3
C  6.55099    0.419263  -2.12192    -0.39121    0.810485    0.115242 
N  6.02303    0.180964  -0.809978    0.671668   0.726385    0.379927 
C  6.91217   -0.150086   0.278174    0.216201  -0.845262   -0.449929 
C  4.67363    0.0836187 -0.668143   -1.16149   -0.445369    0.539784 
C  3.79835    1.08262   -1.09243    -0.355813  -0.177476    0.195711 
C  2.42735    0.958319  -0.928599   -0.0960496  0.756682    0.0356151
C  1.85507   -0.179922  -0.38376     0.500034   0.100828    0.784168 
C  0.46865   -0.402374  -0.0113299  -0.84826   -0.00355021 -1.08758  
C -0.413953   0.522489   0.365132    1.14834    0.688895   -0.239204 
C -1.81583    0.35543    0.647671   -1.58476   -0.622937    0.697082 
C -2.29593    0.0335524  1.94798     0.536679   0.415611   -0.769038 
C -3.62755   -0.226217   2.14288    -0.767846  -0.0507187   0.352192 
C -4.52313   -0.1308     1.07604     0.459892   0.538992    0.278    
N -5.90524   -0.401734   1.2699     -0.589976  -0.922093    0.125726 
O -6.37658   -1.24191    0.519166   -0.109266   0.446252    0.0759028
O -6.50614    0.13114    2.17958     0.258211   0.012738   -0.166862 
C -4.10311    0.287827  -0.171548    0.538142  -0.284852    0.15055  
C -2.75076    0.502605  -0.382008    0.134574  -0.130201   -0.0448252
C  2.7413    -1.16902    0.0527519  -0.564655  -0.443855   -0.182544 
C  4.09797   -1.04921   -0.0562324  -0.226347   0.417959   -0.55015  
H  7.59844    0.2194    -2.09122     0.705532  -0.0819973  -0.187526 
H  6.38411    1.46347   -2.44908     0.167117  -0.241852    0.0721173
H  6.06248   -0.229023  -2.83996    -0.0448366 -0.219982   -0.24967  
H  7.38047   -1.10628    0.00692152  0.354034  -0.0806201   0.359038 
H  7.72112    0.575454   0.479233   -0.517557   0.0142633  -0.350925 
H  6.34734   -0.305673   1.19252    -0.0792842  0.143501   -0.0124779
H  4.17417    2.01671   -1.45663     0.225321   0.137615   -0.307322 
H  1.82646    1.83494   -1.17552    -0.0405849 -0.389478   -0.0778759
H  0.121661  -1.41371   -0.247358    0.0433431  0.177752    0.562717 
H -0.0998485  1.56377    0.438002    0.223245  -0.113014    0.136671 
H -1.61842    0.0630725  2.79246     0.0151274 -0.273122   -0.192321 
H -4.04308   -0.522646   3.11221     0.350314   0.192112   -0.322842 
H -4.81379    0.38271   -0.961749   -0.235312   0.0829559  -0.339596 
H -2.416      0.760027  -1.38144     0.0415746  0.0275516   0.200203 
H  2.26986   -2.06797    0.445777    0.395437   0.0530946   0.108438 
H  4.6918    -1.88008    0.221482    0.628461  -0.417292    0.361604 
36
Energy=-233.421733676 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68686   -1.17641  -0.954959    0.866096   0.722737   0.150148 
N  6.02205   -0.777051  0.25138     1.24202    0.146698   0.179755 
C  6.74938   -0.786724  1.4979     -0.495443  -0.549414   0.418319 
C  4.67244   -0.611731  0.210292   -1.03175   -0.206027   0.582973 
C  4.04594    0.239896 -0.698752   -0.519665   0.0884596  0.161675 
C  2.66816    0.393098 -0.712697    0.460453   0.672268  -0.415365 
C  1.84272   -0.325504  0.137126    0.160109   0.179619   0.401867 
C  0.410321  -0.188449  0.222855   -0.198591  -0.727583  -0.25049  
C -0.330921   0.670278 -0.476596    0.558935  -0.282239  -0.800706 
C -1.76655    0.767484 -0.425469   -1.33866   -0.242747   0.418614 
C -2.65243   -0.313102 -0.69463     0.756892   0.398867   0.423562 
C -4.00815   -0.117727 -0.64434    -0.566869  -0.219116  -0.0722497
C -4.52313    1.12906  -0.284275    0.112826  -0.628653   0.19983  
N -5.93077    1.32384  -0.236403   -0.126912   0.638363  -0.507157 
O -6.29206    2.48473  -0.120365   -0.348048  -0.257023   0.183392 
O -6.67448    0.378458 -0.396796    0.0581302 -0.0258302  0.169093 
C -3.688      2.16374   0.0900774   0.658182  -0.128561  -0.345075 
C -2.31796    1.98304  -0.00791543 -0.21752    0.246787  -0.292579 
C  2.48084   -1.16478   1.0551     -0.641197  -0.305319   0.056505 
C  3.83922   -1.29744   1.1184     -0.268513   0.230713  -0.687123 
H  6.36531   -2.16705  -1.18579    -0.0698243 -0.912256  -0.557131 
H  7.78772   -1.16324  -0.840151   -0.574939   0.0238333  0.0813101
H  6.43548   -0.498686 -1.76241    -0.0367956  0.034891  -0.294772 
H  6.04207   -1.07603   2.28734     0.361911   0.11145    0.0184438
H  7.60575   -1.48382   1.5417     -0.467075   0.227111  -0.345881 
H  7.10303    0.215437  1.72124     0.231836   0.253871   0.0700029
H  4.6248     0.877193 -1.3353      0.270288  -0.0052254 -0.286142 
H  2.27147    1.16775  -1.37076    -0.0131876 -0.383507   0.0961463
H -0.0818756 -0.928017  0.862924    0.0977224  0.472212   0.0287141
H  0.143505   1.29161  -1.23626    -0.0640321  0.213087   0.43392  
H -2.25202   -1.30399  -0.870314    0.0286508  0.201573  -0.230458 
H -4.73437   -0.901457 -0.886266    0.434771   0.229355   0.106959 
H -4.10862    3.0969    0.39139    -0.133302   0.342879   0.184929 
H -1.66699    2.82147   0.216739   -0.0172904 -0.211502   0.0312827
H  1.81297   -1.7448    1.68942     0.396197   0.0142039  0.123874 
H  4.23535   -2.01723   1.78553     0.434586  -0.363976   0.563814 
36
Energy=-233.492313841 Properties=species:S:1:pos:R:3:forces:R:3
C -0.86157   -5.05699   1.39676    0.297339    0.108592    0.244506  
N  0.137382  -4.74842   0.415096   0.213161   -0.723283   -0.355422  
C  0.882994  -5.80074  -0.234227   0.0997173  -0.435495    0.913603  
C  0.496215  -3.44647   0.251864   0.828852    0.930878   -0.250228  
C -0.428231  -2.4402   -0.0255085  0.271435    0.433636   -0.20925   
C -0.0319418 -1.12235  -0.193336  -0.927509   -0.136081   -0.209089  
C  1.28878   -0.73022  -0.0454717  0.0221008  -0.0344057   0.210478  
C  1.7566     0.629014 -0.139757   0.71234    -0.456683   -0.402078  
C  1.03804    1.73742   0.0368558 -0.691193    0.351954    0.276456  
C  1.49717    3.08163  -0.189146   0.554753    0.33583    -0.422872  
C  2.65526    3.35866  -0.968222  -0.575412   -0.176171    0.22836   
C  3.08946    4.65021  -1.11674    0.380119    0.456646   -0.320806  
C  2.37118    5.70088  -0.542737  -0.130033   -0.313382   -0.525921  
N  2.81831    7.04219  -0.691919   0.636301    0.364644    0.52013   
O  2.85168    7.69293   0.341075  -0.22412     0.15523    -0.311128  
O  3.2038     7.43628  -1.77297   -0.0973731  -0.170388    0.0363416 
C  1.18338    5.47135   0.124046   0.154216   -0.703002    0.301914  
C  0.769684   4.16339   0.317354  -0.0347921   0.182331    0.174872  
C  2.21015   -1.74827   0.217091   0.497727    0.512659    0.0438683 
C  1.84974   -3.06033   0.341182  -0.547154    0.508165    0.0821235 
H -1.81672   -4.86094   0.963965  -1.08348    -0.0164994   0.00886352
H -0.737166  -4.44325   2.30951    0.00728097 -0.121784   -0.403951  
H -0.785196  -6.09725   1.69085   -0.0658444  -0.170976   -0.0264125 
H  0.942547  -6.61761   0.498138   0.173075   -0.151051   -0.30973   
H  0.448029  -6.2127   -1.16284   -0.168327    0.445403    0.290054  
H  1.89548   -5.46693  -0.440924   0.00901262 -0.0153212  -0.180623  
H -1.45267   -2.68154  -0.222195  -0.306722   -0.179744    0.165484  
H -0.799336  -0.422396 -0.527509   0.310306   -0.00852106  0.259365  
H  2.82085    0.710143 -0.384055  -0.336014    0.0491595   0.0263543 
H  0.0285043  1.66204   0.441064   0.133422   -0.0550724  -0.238294  
H  3.14988    2.55434  -1.49876    0.0465878   0.113095    0.258747  
H  3.99885    4.91554  -1.66699   -0.396506   -0.284336    0.140796  
H  0.637693   6.29543   0.52604   -0.261789    0.290916    0.145872  
H -0.124865   3.9839    0.904523   0.088927   -0.0444038  -0.170618  
H  3.23569   -1.41396   0.363113  -0.0572615  -0.401034   -0.0296914 
H  2.5974    -3.75406   0.623745   0.466861   -0.641506    0.0379244 
36
Energy=-233.058149412 Properties=species:S:1:pos:R:3:forces:R:3
C  5.77991   3.21162   -0.719565   0.00212858 -0.250861   -0.600044  
N  5.74051   1.83393   -0.323104   0.979864    0.0194254  -0.371385  
C  6.91871   1.00785   -0.439256   0.0455048  -0.0876144   0.163646  
C  4.52705   1.27582   -0.0652566 -0.990108   -1.01183    -0.0940933 
C  3.63132   1.8153     0.857117  -0.0849582  -0.592905    0.142724  
C  2.40366   1.22042    1.10388   -0.311559    0.248124    0.595626  
C  1.9839    0.0940105  0.414707   0.244423    0.534626   -1.64694   
C  0.65799  -0.530068   0.331892   0.0916033  -0.432007    1.92433   
C -0.469781 -0.273742  -0.33031    0.740259    0.356629   -0.623331  
C -1.74054  -0.898764  -0.0774441 -0.430667   -0.742708    0.545721  
C -1.88258  -2.02456    0.781214   0.0515961   0.642585   -0.18428   
C -3.11367  -2.59994    0.960242  -0.231113   -0.432198    0.294028  
C -4.23839  -2.05548    0.337436   0.278348   -0.0315908   0.561153  
N -5.512    -2.65869    0.52648   -0.260172   -0.215818   -0.760971  
O -6.38164  -2.29115   -0.248313  -0.211093   -0.127648    0.388295  
O -5.64552  -3.53648    1.35366    0.0252656   0.158686    0.0862358 
C -4.148    -0.898165  -0.411283   0.740223    0.0466135  -0.223554  
C -2.89779  -0.344237  -0.633555  -0.137649   -0.0922541  -0.279234  
C  2.89489  -0.44837   -0.496445  -0.488413   -0.338224   -0.109094  
C  4.12844   0.0936541 -0.723069  -0.240965    0.551553    0.405208  
H  5.41476   3.79611    0.0947407 -0.218728    0.789603    0.452053  
H  5.15451   3.3943    -1.61441    0.0920188  -0.0213944   0.225913  
H  6.79493   3.49943   -0.967324   0.1039      0.0993961   0.0878575 
H  7.17996   0.670527   0.57324    0.112472   -0.159268   -0.111887  
H  6.83686   0.112229  -1.08143   -0.156196    0.443162    0.12241   
H  7.73451   1.62528   -0.803316   0.0803381  -0.0820973  -0.0885631 
H  3.91795   2.6416     1.47476    0.0873935   0.349003   -0.0107379 
H  1.8181    1.63596    1.92543   -0.147261   -0.0782068  -0.422705  
H  0.67409  -1.33055    1.0788    -0.524733    0.00786976 -0.00958381
H -0.446683  0.402448  -1.18499   -0.0631763   0.253479    0.425634  
H -1.02897  -2.38028    1.345     -0.132396   -0.134446   -0.290742  
H -3.27215  -3.49402    1.57315    0.213981    0.404352   -0.202866  
H -5.02843  -0.485278  -0.850433  -0.321254    0.211083   -0.132936  
H -2.82244   0.522223  -1.28222    0.0604037  -0.0764291   0.168872  
H  2.53196  -1.31193   -1.05085    0.38354     0.0997447  -0.0511645 
H  4.72165  -0.330284  -1.49019    0.617176   -0.308436   -0.375597  
36
Energy=-233.275820118 Properties=species:S:1:pos:R:3:forces:R:3
C  1.72318   -1.6278     5.52981  -0.241166   -0.49821    -0.25458   
N  0.827264  -0.758448   4.82387  -0.514789   -0.0212841   0.737344  
C -0.333569  -0.223747   5.49479  -0.0793699   0.200061   -0.270312  
C  0.96896   -0.648373   3.47544  -0.52571     0.0388234  -1.23534   
C  2.17343   -0.288497   2.87223  -0.166213    0.0339533  -0.371388  
C  2.28611   -0.177914   1.49491   0.565326    0.6073     -0.0154776 
C  1.228     -0.466252   0.648017 -0.735989    0.813756    0.258319  
C  1.09784   -0.250308  -0.78815   1.02079    -1.15213    -0.279193  
C  1.56576    0.772789  -1.50258   1.26458     1.08535     0.26491   
C  1.63784    0.921532  -2.93535  -0.361993   -0.32104    -0.61718   
C  2.27221    1.99438   -3.622    -0.145503   -0.599996    0.742513  
C  2.18177    2.08447   -4.98669   0.223556    0.209102   -0.539267  
C  1.50653    1.09972   -5.71031   0.6285      0.117245    0.144291  
N  1.41184    1.19354   -7.12584  -0.740083    0.328661   -0.242271  
O  0.373766   0.763151  -7.60419   0.315299   -0.138446   -0.220402  
O  2.28881    1.74736   -7.75574   0.0526974  -0.0781032   0.141233  
C  0.977528  -0.0102584 -5.08083  -0.182726    0.193198    0.739485  
C  1.02487   -0.0778476 -3.69791  -0.264658   -0.0642383  -0.655232  
C  0.0206067 -0.810943   1.26255  -0.132363   -0.486907   -0.514898  
C -0.12701   -0.881809   2.61901   0.679837   -0.114893   -0.10506   
H  2.62086   -1.08489    5.72334   0.971294    0.142407    0.41286   
H  1.95989   -2.53351    4.93913  -0.0746444   0.364471    0.142938  
H  1.26996   -1.95396    6.45863  -0.00684377  0.00347311  0.159848  
H -0.464489   0.811946   5.15217  -0.115049   -0.162725    0.0669658 
H -1.28673   -0.756839   5.3259    0.332205   -0.0621627   0.00161232
H -0.132823  -0.196651   6.56167  -0.0355114  -0.0331513   0.069038  
H  3.01018    0.0159736  3.46684   0.252442   -0.168831    0.272733  
H  3.22572    0.225753   1.11454  -0.238741   -0.301697   -0.122147  
H  0.744144  -1.14969   -1.30284  -0.322549    0.428866    0.171383  
H  2.06966    1.5947    -0.993881 -0.259369   -0.068595    0.26641   
H  2.88309    2.69799   -3.06992  -0.299485    0.0668599   0.0169177 
H  2.61181    2.91245   -5.56086  -0.0795765  -0.317892    0.396617  
H  0.494021  -0.763923  -5.66109  -0.157761   -0.326904   -0.21936   
H  0.543827  -0.914972  -3.20292   0.164159    0.185985   -0.199482  
H -0.786977  -1.06622    0.578838 -0.124442    0.100482    0.387143  
H -1.05081   -1.23218    2.99839  -0.666143   -0.00279536  0.469031  
36
Energy=-233.20434106 Properties=species:S:1:pos:R:3:forces:R:3
C -0.271699   -5.20056  -1.46211   0.359147   -0.84359   -0.50583  
N  1.05531    -4.73617  -1.17904   0.390042   -1.12575   -0.166187 
C  2.11257    -5.69267  -0.954724  0.274606    0.430593   0.378804 
C  1.22235    -3.41411  -0.905709  0.49363     0.954517   0.713115 
C  0.796876   -2.40712  -1.7712    0.416544    0.293491   0.115134 
C  0.986733   -1.06757  -1.4687   -0.273434    0.137138  -0.655207 
C  1.56038    -0.660487 -0.274903 -0.802666   -0.604685   0.427886 
C  1.63521     0.696551  0.235188  1.12722     0.706938  -0.28247  
C  0.688717    1.62031   0.399217 -1.37269    -0.672572  -0.144843 
C  0.821821    3.01707   0.729889  0.574739    0.917352   0.382448 
C -0.00320654  4.04536   0.194321  0.144169   -0.951796   0.469022 
C  0.275521    5.3597    0.465467  0.0648355   0.74628   -0.124649 
C  1.34118     5.69092   1.3045   -0.135279   -0.354833   0.168022 
N  1.66353     7.04877   1.57328  -0.493592    0.790972  -0.438036 
O  1.66928     7.79459   0.606132  0.056559   -0.0544115  0.28742  
O  1.85202     7.39814   2.72001   0.236322   -0.214316  -0.10136  
C  2.08932     4.71058   1.92689  -0.203545   -0.541543  -0.299075 
C  1.84052     3.38385   1.61516   0.341957    0.263681  -0.0468002
C  1.99771    -1.6772    0.579094  0.235865    0.652085   0.348508 
C  1.86301    -3.00398   0.281917 -0.421819    0.294962  -0.466324 
H -0.920279   -4.79135  -0.720527 -0.839751    0.187932   0.450058 
H -0.332558   -6.30549  -1.4363    0.179979    0.560692   0.0734149
H -0.57764    -4.88054  -2.45128  -0.2873      0.0743646 -0.302239 
H  3.0382     -5.12852  -0.775454 -0.193592   -0.210771  -0.0416692
H  1.96621    -6.37876  -0.100858 -0.198682    0.237628  -0.181174 
H  2.25323    -6.28184  -1.85604  -0.00868301 -0.218919  -0.148426 
H  0.410658   -2.64947  -2.73997  -0.276534   -0.194087  -0.165454 
H  0.735815   -0.351492 -2.25277  -0.0965146   0.0054415  0.435751 
H  2.68053     0.955171  0.433535 -0.179027    0.31608   -0.0379669
H -0.359782    1.32406   0.365711  0.0807026  -0.176819  -0.630883 
H -0.890085    3.78265  -0.369121  0.244434   -0.0104545 -0.133002 
H -0.29846     6.19185   0.04329   0.128459   -0.492216   0.105235 
H  2.87821     4.99092   2.58836   0.282119    0.0760515  0.316212 
H  2.47796     2.62082   2.04951  -0.208389    0.0824707 -0.0534729
H  2.41384    -1.33584   1.52521   0.0316296  -0.38833   -0.080279 
H  2.14408    -3.70742   1.02101   0.32854    -0.67358    0.334318 
36
Energy=-232.169602197 Properties=species:S:1:pos:R:3:forces:R:3
C  5.15899  -1.66616    -3.9477   -0.714438  -0.0446806 -0.0857878 
N  4.73837  -0.433077   -3.34826  -0.0144213  0.540727  -0.865803  
C  5.57736   0.741206   -3.39816   0.802818  -0.615347  -0.128861  
C  3.63029  -0.445812   -2.55929  -0.785154   0.319848   1.16078   
C  2.39675  -0.92177    -3.00197  -0.217537   0.266822   0.528308  
C  1.2827   -0.916197   -2.17686  -1.04614   -0.112751  -0.0222068 
C  1.34796  -0.486754   -0.861084  1.24313    2.29442    2.05007   
C  0.479627 -0.253995    0.346307 -2.55429   -2.13582   -2.29766   
C  0.209653  0.697091    1.23997   1.6307     0.389326  -1.37139   
C -0.832279  0.714908    2.23331  -1.06264   -0.633484   1.42876   
C -0.667956  0.118945    3.51499   0.21263    0.559583  -0.892097  
C -1.72444   0.0635648   4.38646  -0.546355  -0.195361   0.564307  
C -2.95085   0.632156    4.03725   0.820222  -0.169189  -0.100911  
N -4.04018   0.53939     4.94608  -1.12357    0.533273   0.280424  
O -4.3972    1.58121     5.4741    0.170604  -0.469516  -0.112417  
O -4.59941  -0.530041    5.07315   0.348369   0.0893707  0.133596  
C -3.10652   1.31441     2.84627   0.40026   -0.248202   0.00150718
C -2.05537   1.32836     1.94397   0.13565   -0.13316   -0.139549  
C  2.5848    0.00297325 -0.431333  0.789191   0.0219331 -0.0630315 
C  3.68499   0.0500843  -1.24012  -0.274158  -0.5484    -0.269744  
H  5.79402  -1.42836    -4.77125   0.466964  -0.127853  -0.662049  
H  4.29799  -2.26247    -4.30593   0.362296   0.364618   0.13208   
H  5.69139  -2.26745    -3.22004   0.326428  -0.342409   0.200397  
H  6.47988   0.436743   -3.94583  -0.0954699  0.326144   0.132494  
H  5.16256   1.63263    -3.90267  -0.289418  -0.551586   0.159213  
H  5.87814   1.01764    -2.39198   0.153677   0.28646    0.125883  
H  2.25731  -1.20224    -4.02583   0.0803776 -0.240335  -0.245674  
H  0.333407 -1.19082    -2.63938   0.127493  -0.0772012  0.307526  
H -0.202721 -1.10386     0.241271 -0.541225   0.0255483  1.0568    
H  0.790019  1.61977     1.23144   0.152954  -0.0430544 -0.0664677 
H  0.310721 -0.226833    3.82429  -0.164011  -0.179522  -0.189189  
H -1.6662   -0.423041    5.36625   0.20428    0.17626   -0.455135  
H -4.04538   1.76699     2.61778  -0.32575    0.234592  -0.141495  
H -2.20608   1.80214     0.979592  0.128433  -0.0640425  0.136556  
H  2.62248   0.302968    0.614329  0.473761   0.114843  -0.377543  
H  4.60224   0.356446   -0.81013   0.724344   0.388144   0.0883145 
36
Energy=-232.87174079 Properties=species:S:1:pos:R:3:forces:R:3
C -3.42332  -3.51225  -3.64635     1.94038    0.808528   0.329845  
N -3.99883  -3.24664  -2.3545     -1.88063   -3.28696   -0.714016  
C -5.43294  -3.37847  -2.38207    -0.35176    0.0519166  0.59589   
C -3.34395  -2.42398  -1.49302     1.2902     1.96099    0.822477  
C -3.13557  -1.07649  -1.80228     0.142223   1.54205    0.0916002 
C -2.2895   -0.214891 -1.07729    -1.01633   -0.752396  -0.841398  
C -1.66848  -0.644481  0.0668445  -0.391807  -1.12053    0.259167  
C -0.874869  0.157846  0.937495    1.15689    0.835515  -0.256844  
C -0.190251  1.25456   0.539184   -0.301759   0.132146   0.302508  
C  0.59305   2.17717   1.34152    -0.0505119 -0.621192  -0.810615  
C  0.743548  2.07761   2.70843     0.124502  -0.401317   1.09645   
C  1.60704   2.89121   3.41382    -0.33869    0.443171  -0.954543  
C  2.23656   3.93592   2.73263     0.181569  -0.392487   1.28638   
N  3.09147   4.84408   3.49604    -0.142481  -0.668704  -1.90789   
O  3.26132   4.62339   4.65687    -0.0183669 -0.0498878  1.16147   
O  3.64013   5.70596   2.84594     0.101921   0.486351   0.095181  
C  2.09084   4.04132   1.36922     0.799942   1.48609   -0.420643  
C  1.31133   3.17206   0.67747    -0.546785   0.0593375 -0.790349  
C -1.93469  -1.98325   0.418898    0.789615   0.586856   1.50677   
C -2.70394  -2.83406  -0.307877   -0.101614  -0.880255  -0.603585  
H -2.3967   -3.8992   -3.49285    -0.318195  -0.231423  -0.0807875 
H -3.27216  -2.52487  -4.02454     0.210388   0.736198  -1.53861   
H -3.93376  -4.15355  -4.35843    -0.343602   0.109758   0.582085  
H -5.78154  -4.15237  -3.09172     0.410784   0.588105   0.299798  
H -5.77497  -3.6656   -1.40257    -0.208032  -0.382109   0.647662  
H -5.92923  -2.42383  -2.55497    -0.209453   0.267542  -0.566373  
H -3.68616  -0.513522 -2.5691      0.187902  -0.905629  -0.0971637 
H -2.20343   0.786772 -1.42462     0.0913886  0.569605  -0.0843184 
H -0.692286 -0.231884  1.91843    -0.223816  -0.0384959  0.429978  
H -0.203858  1.5426   -0.496701   -0.268886  -0.0147759 -0.281314  
H  0.189696  1.32464   3.25053     0.0522894 -0.0552098 -0.00636837
H  1.76947   2.77585   4.45043     0.0279984 -0.0795778  0.821195  
H  2.60335   4.86441   0.858105   -0.167481  -0.345332   0.187882  
H  1.18078   3.32966  -0.392859    0.108276  -0.242135   0.250392  
H -1.48148  -2.29995   1.37975    -0.313182  -0.137009  -0.735041  
H -2.70056  -3.8695    0.00214629 -0.42289   -0.0587279 -0.0768685 
36
Energy=-232.359393505 Properties=species:S:1:pos:R:3:forces:R:3
C -5.00441    1.41611     3.87099   0.0529888  1.23732   -1.05776  
N -5.1706     0.443427    2.82116  -2.56919    0.458668   1.25694  
C -6.22852   -0.486292    3.12325  -0.273528  -0.424615  -0.477497 
C -4.07383    0.108042    2.09151   2.46923   -0.898909  -0.686323 
C -2.95449   -0.469552    2.69837   1.15584   -0.898854   0.237771 
C -1.70858   -0.646747    2.06584  -1.05087   -0.139043   0.419573 
C -1.54523   -0.330297    0.742053 -1.50604    0.850482  -0.529253 
C -0.41681   -0.538566   -0.108429  1.42816    0.205246  -1.30417  
C -0.0262852  0.247799   -1.13763  -1.60672   -1.07736   -0.802068 
C  1.01932    0.0298131  -2.16325   0.642899   0.224013   2.02204  
C  1.01549   -0.111063   -3.53479  -0.929162   0.186273  -0.463252 
C  2.17486   -0.0596326  -4.28201   0.387702  -0.222732   1.15543  
C  3.39591   -0.00369131 -3.60554  -0.445425   0.227717  -1.42721  
N  4.62049   -0.0190934  -4.40477  -0.298632   0.267379   1.93313  
O  4.57719    0.361723   -5.53534  -0.184237   0.0603549 -1.05248  
O  5.61786   -0.341227   -3.79816   0.363328  -0.225517  -0.120879 
C  3.40726    0.136798   -2.23755   1.9306    -0.198492   0.306392 
C  2.25188    0.180142   -1.52693   0.244927  -0.446117   0.554845 
C -2.69442    0.186302    0.1099    0.909212  -0.0361225 -1.21597  
C -3.88098    0.412001    0.730347 -0.854007   0.641193   0.440494 
H -5.65162    2.26803     3.58363  -0.121216  -0.102106   0.461972 
H -4.01346    1.77873     3.70571   0.906537   0.475686   0.580998 
H -5.18784    1.17643     4.91397   0.0565717 -0.564701  -0.0930315
H -7.02621   -0.0418293   3.74791   0.717514  -0.123729  -0.263644 
H -6.68447   -0.805074    2.20167  -0.433433  -0.0618945 -0.644859 
H -5.85185   -1.41343     3.55461   0.0724985 -0.133351   0.620957 
H -2.95043   -0.946624    3.68856  -0.550861   0.767204  -0.191771 
H -0.929334  -1.08502     2.6421    0.555423  -0.202878   0.233684 
H  0.0849687 -1.47302     0.04147   0.583649  -0.264095   0.224508 
H -0.636952   1.08321    -1.42983  -0.198891   0.491629   0.318281 
H  0.0763128 -0.242036   -4.05287  -0.101066   0.0721449 -0.0124386
H  2.16795   -0.105667   -5.33657  -0.0879899 -0.127686  -0.802359 
H  4.37876    0.187978   -1.73264  -0.346667   0.02591   -0.20176  
H  2.31197    0.234929   -0.44025  -0.1293     0.180296  -0.351639 
H -2.57038    0.376377   -0.975194 -0.441746   0.0311841  0.793096 
H -4.62742    0.947288    0.160654 -0.348102  -0.254497   0.138261 
36
Energy=-232.732119323 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0448887  5.35719   -1.39949      0.731978   0.350465   -1.46883   
N -0.765397   4.45009   -2.25986      0.437659   1.75748    -1.31479   
C -1.79945    5.06707   -3.05209     -0.554081  -0.182079    0.0623662 
C -0.846679   3.16288   -1.83058     -0.534812  -2.28511     1.41819   
C -1.46683    2.84614   -0.618193    -0.800324  -0.692376    1.12413   
C -1.40613    1.58242    0.000795865 -0.317978   1.40843    -0.690493  
C -0.784912   0.529329  -0.619144     0.0265677  0.450988   -1.23015   
C -0.777045  -0.816433  -0.148557     0.10784   -0.545903    1.70958   
C -1.48348   -1.26196    0.915676     1.39198    0.296816   -0.496929  
C -1.42888   -2.6039     1.48703     -1.06274    0.407147   -0.1623    
C -0.335905  -3.38251    1.80349      0.882182   0.163045   -0.00525079
C -0.461484  -4.60322    2.43534     -1.12791   -0.0477159  -0.496346  
C -1.74532   -5.11915    2.62846      0.781565  -0.31644     0.294466  
N -1.9045    -6.44458    3.22615     -0.0454651  1.51734     0.606274  
O -1.21615   -7.3263     2.80922      0.531075  -0.83102    -0.49027   
O -2.64881   -6.51034    4.17913     -0.352071  -0.149421   -0.117888  
C -2.84006   -4.34809    2.31503     -1.31528   -1.0938      0.417686  
C -2.69588   -3.10866    1.78137     -0.481648   0.382303   -0.370972  
C -0.220323   0.830207  -1.87526      0.255715  -1.8046      0.129706  
C -0.22696    2.06059   -2.44966      0.479383   0.870843   -0.344517  
H  0.303028   6.15534   -2.08442     -0.193553   0.0766791   0.450341  
H  0.840945   4.8022    -1.18024      0.731207  -0.178177    0.862207  
H -0.471883   5.81984   -0.514892    -0.535089  -0.266706    0.115528  
H -2.10728    4.4932    -3.9465       0.530588   0.181347    0.417954  
H -2.66751    5.16972   -2.42378     -1.06533    0.0256963   0.284137  
H -1.54516    6.09622   -3.30454      0.411689  -0.23085    -0.340762  
H -2.15595    3.50541   -0.0717771    0.741782   0.358102   -0.50481   
H -1.90811    1.47323    0.93218     -0.208412  -0.102417    0.501021  
H -0.0238113 -1.4532    -0.566438    -0.0459366 -0.430154   -0.479084  
H -2.09523   -0.575276   1.47285     -0.438348  -0.016275   -0.154346  
H  0.656991  -3.02244    1.57521      0.0374706  0.106326    0.076706  
H  0.376216  -5.17211    2.73345      0.707516  -0.412454    0.116703  
H -3.83586   -4.7732     2.48546      0.360089   0.200119   -0.0370373 
H -3.59211   -2.55811    1.49649      0.328918   0.00533662  0.18192   
H  0.220881  -0.0428449 -2.39686     -0.0946155  0.775198    0.150547  
H  0.37004    2.17749   -3.34307     -0.301618   0.251846   -0.214687  
36
Energy=-232.036094904 Properties=species:S:1:pos:R:3:forces:R:3
C -5.33201   -3.97795   -0.28951    1.70485     0.0323599   1.16562  
N -5.09395   -2.73615   -0.976775  -3.17937     0.058779   -0.311801 
C -5.71557   -2.70415   -2.27591   -0.122172    0.251909   -0.398413 
C -3.97331   -2.02392   -0.685745   2.53273     0.546383    0.588671 
C -2.7024    -2.53596   -0.96394    1.34061    -0.123772   -0.404791 
C -1.49766   -1.96928   -0.504272  -0.962277   -0.423925   -0.417807 
C -1.50161   -0.789943   0.194571  -1.90334     0.755862   -0.634633 
C -0.379596   0.0110518  0.570276   2.06797     1.30428    -0.138634 
C -0.0747229  1.26236    0.156244  -1.31338    -0.393797   -0.153957 
C  0.95863    2.2489     0.472872   1.10802    -1.47863     0.283106 
C  1.08388    2.79701    1.73179   -0.190116    0.00510543  0.863849 
C  2.21491    3.48338    2.12522    0.145978    0.355999   -1.26285  
C  3.19656    3.74562    1.16641    0.0709609  -0.624665    1.36733  
N  4.38023    4.49449    1.59022   -1.00294     0.595438   -1.15483  
O  5.42424    3.93592    1.7423     0.547644   -0.582962    0.260837 
O  4.19717    5.69054    1.63964    0.110325    0.221734    0.395967 
C  3.07811    3.20217   -0.0913144  1.47712     0.92353    -0.655105 
C  2.00196    2.44863   -0.431705  -0.957185   -0.174919   -0.821829 
C -2.77884   -0.235443   0.414384   1.04283     1.31112     0.452997 
C -3.94639   -0.807428   0.0226206 -0.993336   -0.605131    0.285743 
H -5.00437   -3.86962    0.763175  -0.418905    0.093267   -0.227598 
H -4.58418   -4.6013    -0.728803   0.280767   -1.7614     -0.180499 
H -6.31442   -4.44011   -0.302082  -0.0540938   0.593421   -0.351568 
H -6.17253   -3.67297   -2.55275    0.541186    0.419487    0.117963 
H -6.50472   -1.97221   -2.25731   -0.806505    0.410803   -0.0236996
H -5.04815   -2.3387    -3.056      0.356104   -0.379129   -0.118467 
H -2.49432   -3.36401   -1.65612   -0.772383    0.0430328   0.506488 
H -0.594989  -2.46426   -0.771784   0.600727   -0.175353   -0.0869796
H  0.355529  -0.539611   1.12147    0.465278   -0.00391674  0.591451 
H -0.706851   1.7536    -0.561604  -0.853031   -0.219678   -0.348676 
H  0.285655   2.66918    2.4488     0.00999246 -0.170159    0.0382542
H  2.33816    3.85031    3.10727   -0.0486796   0.297976    0.77361  
H  3.86717    3.4156    -0.821519  -0.300814   -0.187895    0.242869 
H  1.92417    2.08693   -1.4567     0.0020841  -0.152696    0.369627 
H -2.76599    0.750132   0.921748  -0.30318    -0.698144   -0.249396 
H -4.85371   -0.346559   0.386813  -0.223475   -0.0643157  -0.362855 
36
Energy=-232.149914429 Properties=species:S:1:pos:R:3:forces:R:3
C -5.55035   0.217272   3.63208   -2.12444     1.37412   -0.305027   
N -4.90714   1.31096    2.93925    1.28281     0.448486   0.907604   
C -5.6277    2.54852    2.77348   -0.294054   -0.322964  -0.102973   
C -3.95274   0.915667   2.0557     1.54228    -1.06071   -2.25068    
C -4.28599   0.165945   0.923593  -0.00696632 -0.5664    -1.35426    
C -3.34881  -0.463245   0.0812004 -0.776927    0.492757   0.61363    
C -2.00341  -0.295238   0.283471   0.463243    1.70897    1.15113    
C -0.917187 -0.700244  -0.552374   1.32673    -0.249305  -1.60188    
C  0.214549 -0.0170866 -0.839786  -0.511139    0.593861   0.997016   
C  1.45338  -0.254235  -1.59075   -1.30249    -1.42919   -1.06156    
C  2.4879   -1.01856   -1.09419    0.395716   -0.582775   0.649077   
C  3.48594  -1.52007   -1.90508   -0.339761    1.01488   -0.565424   
C  3.5159   -1.1182    -3.24274    0.689173   -1.04758    0.78269    
N  4.61687  -1.59911   -4.0765    -1.70201     0.919627  -0.444153   
O  5.19804  -2.58918   -3.74926    0.657741   -0.690728   0.494      
O  4.78374  -0.980615  -5.10418    0.374162    0.114508  -0.224523   
C  2.48737  -0.35575   -3.74476    0.794407    0.497623  -1.61851    
C  1.4627    0.0494176 -2.95251   -0.627189    0.895429   0.224968   
C -1.66653   0.519363   1.3835     1.41668    -0.0929596 -0.591923   
C -2.56568   1.08117    2.23186   -0.39745     0.0571761  0.934408   
H -6.54142   0.0967883  3.15198   -0.0805877  -0.610012   0.0179822  
H -5.7665    0.73209    4.54259   -0.343566   -0.42521    1.4517     
H -5.1258   -0.76698    3.80497    0.692888    0.607792  -0.462752   
H -5.16207   3.2684     2.07418    0.132368   -0.640241   0.60469    
H -6.59443   2.29437    2.37388   -0.918908    0.0382035 -0.619672   
H -5.86252   3.01433    3.73026    0.473633    0.18758    0.221708   
H -5.29746   0.0753586  0.503116   0.163984    0.0865956  0.930418   
H -3.73125  -1.01946   -0.740836  -0.0863135  -0.349211  -0.532675   
H -1.13033  -1.59366   -1.10358    0.257026   -0.664443  -0.20898    
H  0.349773  0.975761  -0.449684  -0.453229    0.523928   0.686148   
H  2.5133   -1.25841   -0.0409    -0.135078   -0.111847   0.0312738  
H  4.24423  -2.15582   -1.53756    0.601679   -0.436649   0.36247    
H  2.53063  -0.062354  -4.79995   -0.0506615  -0.154484   0.387542   
H  0.700277  0.6995    -3.38099   -0.00149737 -0.379635   0.192588   
H -0.579204  0.702396   1.49823   -0.82015    -0.0905613  0.304025   
H -2.16197   1.55718    3.11429   -0.292098    0.343358  -7.72248e-05
36
Energy=-232.173945786 Properties=species:S:1:pos:R:3:forces:R:3
C -3.83402  -3.52199   -3.39232  -0.0969569  -0.491242  -2.36803   
N -3.64292  -2.12016   -3.69074  -0.210886    0.243787  -0.162357  
C -3.3972   -1.76474   -5.06528  -0.0609373  -0.154161  -0.0595054 
C -3.10664  -1.41305   -2.66108   1.78292     1.19462    2.15612   
C -1.82175  -1.6941    -2.18689   1.39922     0.164936   0.547988  
C -1.27791  -1.16564   -0.999974 -0.409276   -0.361371  -1.37484   
C -1.97343  -0.242833  -0.262457 -0.819104    0.102572  -1.22148   
C -1.46411   0.467638   0.864476  1.94919     0.244044   1.74488   
C -0.162316  0.769591   1.07491   0.00336274 -0.365244  -1.04715   
C  0.63047   1.47703    2.08842  -1.73199    -0.479095   1.25026   
C  0.71352   2.85226    2.14144  -0.184891    0.820778  -0.262175  
C  1.15975   3.51873    3.26476   0.624659   -0.977124   0.252052  
C  1.6723    2.76321    4.32221  -0.473949    0.628005   0.305193  
N  2.17849   3.43266    5.52167  -0.571592    0.679301  -1.75474   
O  3.1012    2.94783    6.10358   0.528656   -0.717451   0.686127  
O  1.69288   4.5213     5.73512  -0.132663    0.163433   0.421552  
C  1.59282   1.39106    4.27605   1.11452    -0.418905   1.29466   
C  1.06239   0.7546     3.20119   0.187291   -0.925376  -0.701709  
C -3.24103   0.0947864 -0.778515  0.224222    1.12547    1.5909    
C -3.79267  -0.454498  -1.89108  -0.674081   -0.655644  -0.501347  
H -3.36291  -4.05606   -4.24088   0.147865   -0.4066     0.437545  
H -4.8804   -3.58738   -3.5963   -1.15122    -1.01655    0.389048  
H -3.56086  -4.0254    -2.46991   0.193736    0.900474   0.135497  
H -2.79152  -2.52028   -5.60042   0.0939463   0.334468   0.209086  
H -4.34917  -1.70624   -5.56446  -0.679245   -0.207543  -0.470089  
H -2.98521  -0.763038  -5.18525   0.383715   -0.186617   0.381247  
H -1.05829  -2.26373   -2.73529  -0.94013    -0.213695  -0.0882026 
H -0.29267  -1.47029   -0.739456  0.518326   -0.128753   0.285601  
H -2.15676   0.595915   1.67146  -0.393118    0.650152   0.194082  
H  0.577272  0.463097   0.357079 -0.090828   -0.279211  -0.9806    
H  0.398114  3.43689    1.28918  -0.164968   -0.0161817 -0.00111615
H  1.16607   4.57231    3.3294    0.031814    0.821849  -0.032413  
H  1.99364   0.822686   5.1232   -0.208551    0.193184  -0.304151  
H  1.07282  -0.33495    3.18515  -0.307411    0.290844  -0.0333985 
H -3.76628   0.889573  -0.211625  0.0555234  -0.608865  -0.48532   
H -4.82755  -0.210527  -2.08538   0.0628212   0.0517214 -0.433205  
36
Energy=-232.375768153 Properties=species:S:1:pos:R:3:forces:R:3
C -2.4534   -3.10865   -4.58722   0.822949   1.75097   -0.223994  
N -3.334    -2.56714   -3.58308  -1.22732   -2.34073   -0.475243  
C -4.65193  -2.24643   -4.06801  -0.14836    0.0417002  0.442827  
C -2.7615   -1.9564    -2.51208   1.39962    1.52352    1.72682   
C -2.04901  -0.762554  -2.66003   0.443978   1.28727    0.137224  
C -1.24995  -0.182604  -1.65556  -1.01841   -0.393979  -0.84861   
C -1.19532  -0.73261   -0.401063 -1.39598   -0.764158  -0.664011  
C -0.559551 -0.149773   0.735492  1.23562    1.9868     1.15752   
C -0.648298  1.14506    1.11717  -0.715819  -0.337427  -0.696654  
C -0.139986  1.92508    2.24296   1.27765   -1.01155   -0.234788  
C -0.379163  1.55635    3.54979  -0.207624  -0.555675   0.788704  
C  0.314873  2.10793    4.60772   0.03414    0.924071  -0.739972  
C  1.18325   3.17077    4.34695   0.535568  -0.77954    0.669666  
N  1.92062   3.77561    5.45771  -1.96964   -0.36515   -0.429259  
O  2.82691   4.51938    5.23296   0.922946   0.374479  -0.305665  
O  1.42867   3.55782    6.54264   0.348605  -0.0967098  0.594548  
C  1.42649   3.54394    3.04586   0.924022   1.40366    0.16931   
C  0.805062  2.92482    2.01035  -0.617526   0.272183  -1.06514   
C -1.9703   -1.89768   -0.230364  0.802231   0.368213   1.77441   
C -2.69674  -2.49205   -1.21161  -0.129414  -0.768088  -0.72965   
H -1.4399   -2.68289   -4.45027  -0.198362  -0.443006   0.139729  
H -2.83905  -2.58698   -5.4357    0.139998  -0.287347  -1.62892   
H -2.36111  -4.17571   -4.76542  -0.46381   -0.146002   0.477596  
H -5.15178  -3.09434   -4.57323   0.504135   0.37074    0.122499  
H -5.27045  -1.96149   -3.23429  -0.309989  -0.0907854  0.586354  
H -4.64382  -1.35511   -4.69493   0.0492554  0.077366  -0.655563  
H -2.1183   -0.0907046 -3.52716  -0.0747624 -0.942149  -0.0973047 
H -0.744485  0.721199  -1.8985    0.373188   0.489632   0.00651486
H  0.185202 -0.768939   1.19313  -0.0180039 -0.403854   0.706662  
H -1.24158   1.83034    0.53871  -0.550346  -0.109422  -0.661318  
H -1.11509   0.793724   3.76053   0.0709273 -0.13315   -0.0670028 
H  0.176823  1.78326    5.60259  -0.187195  -0.251164   0.755913  
H  2.11947   4.37447    2.86874  -0.207779  -0.369346   0.0453279 
H  0.986085  3.29278    1.00074   0.0203756 -0.340418   0.186398  
H -1.97145  -2.29604    0.804164 -0.0878884 -0.0270326 -0.769555  
H -3.12117  -3.45818   -0.977704 -0.376992   0.0860792 -0.195376  
36
Energy=-232.339129389 Properties=species:S:1:pos:R:3:forces:R:3
C  3.51361   2.35163  -2.05207   -0.779394   0.476221   -1.28743  
N  2.44781   3.03851  -1.36569    1.14074    1.71618    -1.32326  
C  2.83375   4.32415  -0.840838  -0.136146   0.204547    0.510316 
C  1.4949    2.26469  -0.781774  -1.2573    -1.78962     1.56844  
C  1.82556   1.35262   0.224997  -0.05372   -0.820915    1.25126  
C  0.950963  0.369349  0.72706    0.669256   0.915889   -0.159913 
C -0.350515  0.307847  0.300894  -0.560958   1.08172    -1.36321  
C -1.42255  -0.513175  0.767518  -1.30631   -0.884039    0.462098 
C -2.58042  -0.7865    0.123494  -1.42046    1.53926    -0.33356  
C -3.84775  -1.45885   0.517276   2.81354   -0.94504     0.811047 
C -5.15016  -1.36669   0.0743043 -0.236416   0.642437   -0.857725 
C -6.09096  -2.33796   0.351169   0.819293  -0.0696005   0.983772 
C -5.73901  -3.36996   1.22457   -0.996723   0.108157   -0.525049 
N -6.75023  -4.36142   1.58943    1.732      0.00219785 -0.762769 
O -7.89873  -4.0539    1.48241   -1.11584    0.352864    0.0869749
O -6.3296   -5.46031   1.87581   -0.0585771 -0.203044    0.386187 
C -4.44176  -3.468     1.67038   -0.043489  -1.40482     1.21942  
C -3.50493  -2.55462   1.31003    0.188175  -0.154442    0.846959 
C -0.704855  1.2734   -0.663094  -1.29671   -0.468385    0.0815349
C  0.15017   2.18636  -1.19154    0.548518   0.442463   -0.801985 
H  3.63949   2.91139  -2.99973    0.414601  -0.0837597   0.240142 
H  3.04819   1.43847  -2.3526     0.224865  -1.05683    -0.156161 
H  4.49247   2.1905   -1.61077   -0.0706916  0.0901505   0.578785 
H  2.02426   5.0778   -0.812849   0.267876  -0.463608   -0.322092 
H  3.1669    4.17511   0.171902   0.145057   0.174924    1.03701  
H  3.72003   4.70694  -1.34632   -0.382885   0.0462757  -0.444897 
H  2.75576   1.36993   0.810255  -0.0273396  0.255063   -0.92748  
H  1.3287   -0.276116  1.48341    0.10979   -0.472595    0.421241 
H -1.3109   -0.839669  1.78161    0.134469  -0.465594    0.421804 
H -2.79564  -0.301893 -0.811947   0.490378   0.0737442  -0.61924  
H -5.44714  -0.522057 -0.530678   0.0286737  0.0228172  -0.158706 
H -7.07137  -2.29991  -0.0381875 -0.757059   0.156517   -0.26393  
H -4.19013  -4.29277   2.34701   -0.0983946  0.259726   -0.289548 
H -2.50472  -2.64129   1.73376   -0.297055  -0.0442885  -0.362429 
H -1.77515   1.25723  -0.951447   0.983655   0.367027   -0.0853685
H -0.219956  2.76543  -2.02577    0.184585   0.3984      0.137751 
36
Energy=-232.143757831 Properties=species:S:1:pos:R:3:forces:R:3
C  3.71338   2.94244   1.02365    -1.46375     0.236638  -1.2847    
N  3.21736   1.69222   1.53642     1.82416     0.625781   2.64301   
C  4.27103   0.766579  1.86646    -0.275755   -0.476368  -0.00811686
C  1.95741   1.30249   1.20712    -2.20504    -0.472206  -1.31653   
C  1.62032   0.998769 -0.115344   -0.444617   -0.575084  -1.10041   
C  0.304218  0.799669 -0.575822    1.14352    -0.140509   0.484635  
C -0.751186  0.806715  0.299002    1.41157    -0.354367   1.58311   
C -2.09778   0.448712 -0.00989266 -1.78973    -1.08976   -1.67765   
C -2.51729  -0.731664 -0.520638    1.05641     0.197905  -1.89693   
C -3.80116  -1.15587  -1.13563     0.0154161   1.18486    2.51027   
C -4.13758  -1.93092  -2.22517     0.831935   -0.491151  -0.526183  
C -5.41191  -2.42893  -2.40733    -0.0989598   0.988114   0.775114  
C -6.4164   -2.01288  -1.53004     0.0791683  -1.04825   -1.0299    
N -7.77778  -2.4887   -1.77246     0.862904    0.906191   1.5531    
O -7.93665  -3.45058  -2.46139    -0.108305   -0.682372  -0.848774  
O -8.64016  -1.90048  -1.15863    -0.432135    0.113117  -0.118755  
C -6.08807  -1.23968  -0.441186   -1.78626     0.448102   0.684948  
C -4.8099   -0.837662 -0.225735   -0.367537    0.716844   0.185568  
C -0.40407   1.04254   1.64474    -1.85602    -0.314302   0.0232548 
C  0.856281  1.29148   2.08447     0.787012    0.731458   0.365611  
H  2.85502   3.59805   0.777454    0.281994   -0.115492   0.439259  
H  4.07856   2.62799   0.0704641   1.16839     0.648097  -1.2107    
H  4.44658   3.52228   1.57599    -0.0759092  -0.529554   0.420749  
H  4.51945   0.725423  2.9438      0.00975832  0.291455  -0.374382  
H  3.9608   -0.22129   1.572      -0.300314   -0.685798   0.0584092 
H  5.15679   0.94692   1.25783     0.232687    0.343499   0.192662  
H  2.34151   0.773644 -0.913654    0.183898    0.619698   0.679975  
H  0.178396  0.589851 -1.61096    -0.245378   -0.111102  -0.561753  
H -2.78201   1.27277   0.00476271 -0.552238    0.28773    0.293031  
H -1.8002   -1.50484  -0.730858    0.710852   -0.143185   0.324571  
H -3.3794   -2.18219  -2.95293     0.114711   -0.0825726  0.00983233
H -5.65621  -3.07258  -3.20751    -0.120031   -0.417717  -0.688448  
H -6.89381  -0.935205  0.236646    0.283752   -0.167441  -0.229703  
H -4.60767  -0.179011  0.618522    0.0484523  -0.40534   -0.184225  
H -1.25545   0.98037   2.35201     0.718251    0.199677  -0.240131  
H  0.95369   1.59984   3.11582     0.357136   -0.236591   0.0701719 
36
Energy=-232.52198206 Properties=species:S:1:pos:R:3:forces:R:3
C -4.44233    3.22144   3.45315   -1.0415     -1.23351   -1.21837  
N -3.64175    3.67131   2.3417     0.00110979  1.79103    1.77131  
C -4.17515    4.81039   1.63971    0.287373    0.239961  -0.222128 
C -2.83026    2.75211   1.75488    1.16567    -2.09913   -1.23759  
C -3.36205    1.66535   1.0542    -0.267493   -0.959387  -1.02655  
C -2.60996    0.561987  0.606141  -0.772846    1.25977    0.138175 
C -1.24829    0.534293  0.762084  -0.138403    1.41942    0.271698 
C -0.372216  -0.448633  0.213443   0.0848319  -1.75046   -0.833688 
C -0.542992  -1.07999  -0.970771  -0.00405905  0.49459    0.103986 
C  0.300352  -2.05202  -1.64487   -0.64679    -0.0768381  0.647731 
C  1.61306   -2.28011  -1.29023    0.877376   -0.126868   0.550609 
C  2.34783   -3.32039  -1.82225   -0.740639   -0.0504241 -0.802134 
C  1.77945   -4.07214  -2.85353    0.420767   -0.381356   0.509262 
N  2.53551   -5.16123  -3.47377    0.395104    0.916294   1.47855  
O  2.70832   -5.12779  -4.65448   -0.266261   -0.157622  -1.08596  
O  3.04773   -5.9388   -2.69949   -0.0608803  -0.291122  -0.0115295
C  0.470612  -3.85001  -3.21249   -0.104504   -0.929705  -1.39921  
C -0.267805  -2.88347  -2.61057   -0.787557    0.842966  -0.221244 
C -0.702267   1.66335   1.40567    1.55248    -1.10472   -0.418815 
C -1.42966    2.70268   1.88995   -0.435056    0.526204   0.801336 
H -4.61263    2.13101   3.35728    0.269644    0.178454   0.339712 
H -5.37257    3.65415   3.15615   -1.27534     0.205072   0.916597 
H -4.19401    3.44507   4.48621    0.587638    0.353254  -0.175703 
H -4.86459    5.41322   2.26046    0.363988   -0.543744  -0.340072 
H -3.36086    5.4525    1.3508     0.567963    0.538653  -0.0142142
H -4.63037    4.53367   0.689055  -0.581401   -0.197861  -0.101881 
H -4.39356    1.60057   0.680191   0.197477    0.447559   0.81115  
H -3.13602   -0.210011  0.0975588 -0.168549   -0.526467  -0.244344 
H  0.363416  -0.826622  0.894195   0.735898    0.184526   0.0601001
H -1.40019   -0.849169 -1.57753   -0.325544    0.414811  -0.02641  
H  2.08292   -1.64361  -0.55423   -0.0319056  -0.0201884  0.0490431
H  3.33231   -3.53385  -1.50683    0.791211   -0.0685119  0.251109 
H  0.0462831 -4.46035  -4.01797    0.0939112   0.2364     0.340589 
H -1.28197   -2.70628  -2.96771    0.180934   -0.0838461  0.314177 
H  0.404597   1.66124   1.46723   -0.721919    0.213172   0.200389 
H -0.894811   3.42638   2.48865   -0.202743    0.339628  -0.175675 
36
Energy=-234.027849633 Properties=species:S:1:pos:R:3:forces:R:3
C  3.09813  -3.19729  -4.23498   0.107829    0.482984    0.24438  
N  1.79596  -2.58304  -4.11704   0.198471   -0.0814593  -0.205876 
C  0.892197 -2.63992  -5.22763  -0.361171   -0.33611    -0.0991043
C  1.48611  -1.83688  -3.01887   0.0437501   0.217591    0.485628 
C  2.48303  -1.11201  -2.34223  -0.223806    0.180276    0.0656669
C  2.20121  -0.385452 -1.21147  -0.00195982  0.117036   -0.0697127
C  0.906898 -0.32194  -0.681432 -0.109935    0.0654786   0.167496 
C  0.561542  0.399362  0.526265 -0.387033   -0.0694375  -0.301789 
C  1.41957   1.02259   1.35122   0.0440981   0.0229529   0.0556613
C  1.0914    1.72106   2.57263   0.477319   -0.207768   -0.245875 
C -0.220104  1.9642    2.9823    0.015499    0.180787    0.382384 
C -0.459418  2.61201   4.17008  -0.200341    0.0993535   0.414538 
C  0.598475  3.03868   4.97903  -0.218442    0.0357149  -0.266915 
N  0.321716  3.72342   6.20377   0.234628   -0.113866    0.127993 
O -0.840315  3.93851   6.49198  -0.0138558   0.0233691  -0.034775 
O  1.27019   4.03772   6.90529  -0.155352   -0.0193496  -0.163544 
C  1.91044   2.82907   4.56843  -0.0263     -0.220318   -0.137041 
C  2.15038   2.15679   3.39054  -0.0527183   0.21611    -0.0465244
C -0.089916 -1.01604  -1.38446  -0.0090366   0.0800369   0.347065 
C  0.180444 -1.76529  -2.4971    0.058171   -0.186233   -0.369405 
H  3.00708  -4.27331  -4.2888   -0.15138    -0.40784    -0.24083  
H  3.6388   -2.97823  -3.30965   0.0858391  -0.123724   -0.297098 
H  3.68808  -2.84401  -5.09832  -0.295848    0.00499716  0.209174 
H  0.40785  -3.62531  -5.34625   0.121558    0.15786     0.12328  
H  0.116335 -1.88229  -5.10285   0.0468011  -0.108557   -0.0114954
H  1.41849  -2.42635  -6.15545   0.18008     0.0311683  -0.136629 
H  3.47754  -1.04244  -2.74969   0.0746885  -0.099527   -0.0166829
H  3.0028    0.192316 -0.780298  0.00148236 -0.00468013  0.141255 
H -0.502617  0.424647  0.762894  0.226025   -0.111691   -0.123761 
H  2.46683   0.980218  1.10226   0.187582    0.0546714   0.11299  
H -1.04496   1.6517    2.37525  -0.188942   -0.0588459  -0.117646 
H -1.46228   2.79408   4.54198   0.0738786  -0.0297995  -0.194292 
H  2.71071   3.17605   5.19049   0.228118    0.0850211   0.146706 
H  3.17128   1.99623   3.06334  -0.139802   -0.0266672   0.0687653
H -1.10239  -0.994073 -1.01153  -0.0699429   0.0210038   0.0574382
H -0.628396 -2.33243  -2.9471    0.200047    0.129463   -0.0714255
36
Energy=-233.43149637 Properties=species:S:1:pos:R:3:forces:R:3
C  5.8103     0.0806067 -3.22414   -0.101235   0.0340043   0.209249  
N  5.27095   -1.05182   -2.50714   -0.0544386 -0.00517766 -0.431441  
C  5.88096   -2.34267   -2.63096    0.302135  -0.30739    -0.00374248
C  4.08436   -0.923865  -1.84808   -0.687013   0.270583    0.280827  
C  3.09557   -0.0425506 -2.32002    0.0732315 -0.309942    0.0482028 
C  1.90906    0.131561  -1.65082   -0.154466  -0.039602    0.222029  
C  1.6203    -0.565925  -0.471685   0.732967   0.57432    -0.149248  
C  0.431219  -0.313863   0.321337  -1.2115    -0.348593    0.583818  
C -0.0721375  0.851415   0.761711   0.769363   1.22375    -0.838565  
C -1.24128    1.23153    1.54669   -0.14949   -2.17471     0.322577  
C -2.13869    2.27903    1.33599    0.42536   -0.168864    0.0345839 
C -3.27349    2.37595    2.10449   -0.597629  -0.0722948   0.320313  
C -3.54332    1.43692    3.10499    0.307671   0.142396   -0.250377  
N -4.72824    1.55576    3.89713   -0.344724   0.32815     0.0453587 
O -4.69258    1.16533    5.04863    0.0923004 -0.144514   -0.202129  
O -5.70538    2.074      3.38025    0.314758  -0.114864    0.0619284 
C -2.64265    0.405005   3.34523    0.0282832  0.111913   -0.00063091
C -1.51821    0.292819   2.55783   -0.326026   0.174432    0.343141  
C  2.59556   -1.47256   -0.0283676 -0.591685   0.154013    0.188534  
C  3.79298   -1.63731   -0.669852   0.417706  -0.0773354  -0.375827  
H  6.81059   -0.146781  -3.56577    0.153578  -0.163429   -0.164026  
H  5.90746    0.898337  -2.50412   -0.135693   0.196484   -0.174129  
H  5.20588    0.417362  -4.08407    0.162068  -0.202201    0.226424  
H  5.15848   -3.17723   -2.66562    0.0613034  0.50853    -0.0476959 
H  6.48869   -2.36912   -3.53732   -0.0914299 -0.0764529   0.00589832
H  6.53983   -2.52247   -1.7842     0.288111  -0.196489    0.215883  
H  3.21494    0.452599  -3.26895    0.151003   0.106365    0.0318536 
H  1.17466    0.778467  -2.10296   -0.159124   0.126999    0.184905  
H -0.109783  -1.23414    0.54376   -0.0716839  0.0769976   0.193245  
H  0.481157   1.74783    0.536269   0.469406   0.267383   -0.53197   
H -1.94849    3.01262    0.57953    0.0870788  0.168806   -0.266056  
H -4.01323    3.15534    1.95444    0.21243   -0.0159912  -0.0804526 
H -2.85436   -0.297464   4.12595   -0.0486112 -0.204068    0.223403  
H -0.810197  -0.50638    2.74513   -0.171117   0.112092   -0.0824981 
H  2.41447   -2.03209    0.876507  -0.0539183 -0.0132642   0.0979796 
H  4.52772   -2.30391   -0.229209  -0.0989692  0.0579645  -0.241368  
36
Energy=-233.267402042 Properties=species:S:1:pos:R:3:forces:R:3
C -2.81099   -3.91011   -0.137022 -0.682497    0.474563  -0.335954 
N -2.65121   -2.87106    0.854421 -0.101056   -0.599957   0.103662 
C -3.60426   -2.76285    1.91913  -0.132097   -0.263      0.419544 
C -1.67406   -1.93203    0.705593  0.568944    0.38572   -0.213735 
C -1.28754   -1.49888   -0.57508  -0.180073    0.0409445  0.251072 
C -0.279065  -0.583344  -0.750355  0.184782    0.149493   0.125459 
C  0.407743  -0.0284018  0.336181 -0.272801   -0.757056  -0.355024 
C  1.54919    0.853087   0.178436  0.599503    1.11105   -0.0730579
C  2.60744    0.732811  -0.640591 -0.46144    -1.62037    0.767999 
C  3.83583    1.5111    -0.724801 -0.577131    1.60671   -0.217883 
C  5.11827    1.21863   -0.259163 -0.598764   -0.11063   -0.21883  
C  6.13419    2.12799   -0.428681  0.544042    0.652069  -0.211616 
C  5.90072    3.35307   -1.06133  -0.421104   -0.501868   0.282211 
N  6.96881    4.2916    -1.21573   0.652286    0.378649  -0.316747 
O  7.58546    4.62415   -0.221353 -0.186337   -0.232085  -0.12038  
O  7.22004    4.69035   -2.34196  -0.364186   -0.136865   0.424694 
C  4.62088    3.66952   -1.50366   0.33558    -0.12834   -0.197765 
C  3.60828    2.74751   -1.35708   0.263949    0.123186   0.278935 
C -0.0100573 -0.436143   1.61244   0.457913    0.438189  -0.239576 
C -0.995161  -1.36682    1.80184  -0.463896   -0.303856  -0.0176978
H -1.86966   -4.15535   -0.608996  0.343482   -0.0698588  0.14182  
H -3.44466   -3.47726   -0.916538 -0.341104   -0.461591  -0.366115 
H -3.27455   -4.83764    0.241143  0.216149    0.600896   0.140926 
H -4.60204   -3.16195    1.66456   0.536518    0.0501861 -0.167785 
H -3.22462   -3.3011     2.78959  -0.222932   -0.159763   0.327459 
H -3.73752   -1.72167    2.20485   0.0371373   0.128304  -0.043254 
H -1.83691   -1.81461   -1.44594  -0.00508844 -0.215309  -0.0109641
H -0.0772271 -0.254068  -1.75688   0.251709    0.0664586 -0.0463262
H  1.47979    1.73458    0.816573  0.326142   -0.113737   0.121285 
H  2.65955   -0.148459  -1.25798  -0.125571   -0.435863  -0.176823 
H  5.31774    0.289205   0.233719 -0.00183035 -0.288192   0.12366  
H  7.15224    1.92934   -0.110422 -0.210744   -0.127628   0.100708 
H  4.45335    4.61854   -1.97174  -0.0937285   0.255243  -0.146378 
H  2.60769    2.99196   -1.69492   0.165939   -0.0613655  0.0403388
H  0.491642  -0.0332263  2.47882   0.0909398   0.0596041  0.0445217
H -1.21623   -1.68613    2.81552  -0.132636    0.0660685 -0.218383 
36
Energy=-233.671751301 Properties=species:S:1:pos:R:3:forces:R:3
C  5.88967   2.86314    1.31221   -0.303713   -0.168622   -0.168587  
N  5.73183   1.42817    1.25751   -0.0264994  -0.0213719   0.345256  
C  6.87379   0.57493    1.40412    0.325935   -0.159248    0.226126  
C  4.52723   0.892452   0.910102  -0.646194   -0.151898   -0.238305  
C  3.67026   1.57229    0.026608   0.106441   -0.204428    0.018566  
C  2.43608   1.07053   -0.306493  -0.0748054  -0.170638   -0.0484118 
C  1.97329  -0.146388   0.208439   0.0774615   0.2323      0.145238  
C  0.65984  -0.687351  -0.0755903 -0.439869   -0.451897   -0.400883  
C -0.378201 -0.0338163 -0.6238     1.11063     0.32789    -0.217796  
C -1.69945  -0.505813  -0.987258  -0.624806   -0.561914    0.810105  
C -1.94967  -1.44318   -1.99012   -0.0498696   0.141105    0.278971  
C -3.22132  -1.93033   -2.17274   -0.739477   -0.200083   -0.119529  
C -4.27769  -1.49518   -1.36633    0.490253    0.0353081  -0.125228  
N -5.59248  -2.01747   -1.57661   -0.392645   -0.00717196 -0.316332  
O -6.33755  -2.11827   -0.620398   0.234699    0.113281   -0.0468979 
O -5.90434  -2.30782   -2.72071    0.217786   -0.0405284   0.319064  
C -4.04789  -0.53942   -0.382722   0.0675072  -0.217894   -0.0358744 
C -2.76852  -0.0703154 -0.182448   0.0972828   0.196625   -0.357514  
C  2.85008  -0.837893   1.05855   -0.458338   -0.0207745  -0.070836  
C  4.07156  -0.338154   1.4201     0.338817    0.197772    0.0278098 
H  6.65779   3.12359    2.02717    0.355976   -0.0495972   0.0924894 
H  4.95335   3.27481    1.70001    0.036896    0.101712   -0.212087  
H  6.12645   3.33637    0.343605  -0.00812056 -0.189233    0.190755  
H  6.6153   -0.47273    1.63918   -0.0471553   0.622153   -0.238575  
H  7.46264   0.591494   0.485149   0.186973   -0.13245    -0.15471   
H  7.50681   0.938811   2.21054    0.123274    0.0617617   0.161522  
H  4.00296   2.4643    -0.476915   0.0711724   0.146367    0.156024  
H  1.85857   1.61654   -1.03494   -0.177987   -0.00204567  0.0174251 
H  0.536899 -1.73932    0.183863  -0.0453538   0.178106    0.00482473
H -0.237407  1.00619   -0.866895   0.0353116   0.377503    0.0845576 
H -1.1567   -1.78537   -2.6231     0.282579   -0.0921904  -0.0859127 
H -3.45486  -2.68244   -2.91904    0.167741    0.136898    0.00315662
H -4.86991  -0.203287   0.216519  -0.201347    0.0987529   0.197551  
H -2.58544   0.679122   0.579072   0.0160874  -0.156819   -0.0663548 
H  2.53431  -1.78066    1.47823   -0.0681813  -0.0780756   0.0186763 
H  4.66582  -0.89519    2.13769   -0.0384576   0.109346   -0.194283  
36
Energy=-233.398784778 Properties=species:S:1:pos:R:3:forces:R:3
C  6.53223    0.800635 -1.74489    -0.518563   0.22766    -0.0258704 
N  5.67729   -0.338236 -1.98759     0.276301   0.326158   -0.18227   
C  6.09246   -1.34794  -2.91596     0.346469  -0.302739   -0.142517  
C  4.41904   -0.373181 -1.46384    -0.610277   0.0953777   0.303847  
C  3.69174    0.814545 -1.27019    -0.125608  -0.225177   -0.082452  
C  2.43877    0.806727 -0.708104   -0.192719  -0.084336   -0.0905198 
C  1.81901   -0.383541 -0.308885   -0.0170579 -0.118791   -0.236885  
C  0.511216  -0.459508  0.309433   -0.640143  -0.0345391   0.177006  
C -0.316317   0.576807  0.52486     1.02994    1.22811     0.635905  
C -1.55627    0.695853  1.28413    -0.587349  -1.70026    -0.781997  
C -1.89984    1.5272    2.35081     0.355148  -0.157857   -0.526947  
C -3.15442    1.44927   2.90555    -0.885771  -0.00349034  0.0394361 
C -4.09821    0.540146  2.41736     0.813245   0.233453   -0.08528   
N -5.39343    0.477984  3.02074    -0.848453  -0.368401    0.33156   
O -6.15433    1.41345   2.86079     0.428363  -0.0949085   0.0563976 
O -5.67162   -0.530477  3.65013     0.233702   0.353026   -0.345735  
C -3.75911   -0.314663  1.37425    -0.168906   0.148873    0.211695  
C -2.51041   -0.218771  0.80107    -0.245283  -0.0938262   0.469566  
C  2.53488   -1.56809  -0.541295   -0.270816   0.12278     0.340296  
C  3.79443   -1.57385  -1.07605     0.426757   0.0351264  -0.240194  
H  7.48805    0.478426 -1.35554     0.396237  -0.23597    -0.0428535 
H  6.06008    1.39271  -0.955544    0.173958   0.0536358  -0.193632  
H  6.70223    1.43704  -2.6305     -0.122447  -0.211942    0.162308  
H  5.40116   -1.48716  -3.76589     0.0914691  0.261949    0.288758  
H  7.07901   -1.09183  -3.30668    -0.118528   0.00148003 -0.00711978
H  6.17517   -2.30646  -2.40818     0.106471  -0.280994    0.00612062
H  4.07081    1.75212  -1.64054     0.155221   0.0498096   0.0571881 
H  1.91736    1.74822  -0.644983   -0.0643373  0.0288507   0.151643  
H  0.196432  -1.45426   0.626353    0.123805   0.168244    0.0187671 
H  0.0166203  1.55163   0.209595    0.337102   0.317273   -0.120768  
H -1.1905     2.22616   2.74434     0.251789   0.179067    0.084112  
H -3.47423    2.09731   3.71483     0.268115  -0.0245376  -0.0723174 
H -4.48688   -1.01732   1.02153    -0.174069  -0.22194    -0.139957  
H -2.23938   -0.886967 -0.00833748 -0.0834012  0.175488    0.102787  
H  2.0947    -2.5092   -0.249351   -0.0729971 -0.0631729   0.0292461 
H  4.31536   -2.52243  -1.16084    -0.0673596  0.216518   -0.149324  
36
Energy=-233.066317518 Properties=species:S:1:pos:R:3:forces:R:3
C -2.92449    3.97402    0.186682  -0.96491     0.0225056  -0.458669  
N -2.65977    2.94486   -0.793212   0.37071     0.554803    0.161994  
C -3.44654    2.83658   -1.98601   -0.0121687   0.255467   -0.422499  
C -1.71859    1.99915   -0.51294    0.6744     -0.513718    0.228254  
C -1.51251    1.56484    0.808442  -0.0781011  -0.248348   -0.403918  
C -0.543709   0.642441   1.11916    0.202918   -0.619049   -0.082187  
C  0.280193   0.0813587  0.136005   0.511111    1.39829    -0.668942  
C  1.46758   -0.733229   0.381281   0.112562   -1.46005     0.812526  
C  2.77692   -0.554208   0.138852   0.100649    1.33047    -1.59418   
C  3.94931   -1.4225     0.215615  -1.47199    -1.04329     1.58778   
C  5.16968   -1.39101   -0.460165  -0.504795    0.284843    0.131334  
C  6.14598   -2.30914   -0.157458   0.489615   -0.348895    0.376377  
C  5.9329    -3.2848     0.821445  -0.142812    0.365202   -0.407529  
N  6.96412   -4.23384    1.10675    0.116983   -0.448496    0.296434  
O  8.11918   -3.8525     1.09992   -0.201099    0.0794638  -0.19988   
O  6.62265   -5.3777     1.3627    -0.0175057   0.391887   -0.0326189 
C  4.71052   -3.34592    1.48161    0.0460714  -0.0168018  -0.0520735 
C  3.74139   -2.40967    1.19671    0.503528   -0.633005   -0.0663118 
C  0.0423486  0.490483  -1.18524    0.45896    -0.00516659  0.263706  
C -0.901274   1.42784   -1.50679   -0.543038    0.241974   -0.0350453 
H -2.9919     3.54892    1.17852    0.054972    0.0771616   0.25092   
H -3.92246    4.34928   -0.0578011  0.125866    0.334279    0.192209  
H -2.20953    4.81467    0.205008  -0.0522539  -0.406956   -0.249548  
H -2.84083    2.72804   -2.90307   -0.155571    0.0408323   0.396266  
H -4.11594    1.97806   -1.9061    -0.0831073  -0.178391   -0.125449  
H -4.0607     3.72596   -2.10948    0.0242204   0.064286   -0.00445487
H -2.1727     1.88549    1.59663    0.0984373   0.0903339   0.0524427 
H -0.482665   0.312973   2.14385    0.27778    -0.0233528   0.122704  
H  1.14293   -1.67226    0.830609   0.261349   -0.205995    0.0875365 
H  3.07543    0.378035  -0.310968  -0.259407    0.619393   -0.272427  
H  5.35165   -0.65645   -1.21771    0.00392053  0.250349   -0.227551  
H  7.11996   -2.30203   -0.635468  -0.202335    0.112365   -0.0747715 
H  4.5556    -4.10905    2.21743   -0.050592   -0.217984    0.216885  
H  2.78477   -2.45682    1.7044     0.335122    0.0201468   0.00388262
H  0.654072   0.0829927 -1.97544    0.102151   -0.0472241  -0.00735728
H -0.980476   1.74747   -2.54116   -0.131642   -0.117339    0.20416   
36
Energy=-233.508819632 Properties=species:S:1:pos:R:3:forces:R:3
C  2.93431   1.43669    5.18806   0.519812  -0.0744947   0.361967  
N  3.7568    1.08373    4.05328  -0.704423   0.22467    -0.462895  
C  5.17648   1.27611    4.08798   0.230332  -0.178374    0.383233  
C  3.14111   0.71371    2.89451  -0.337515  -0.133911   -0.54752   
C  1.89111   1.25428    2.54462   0.154075  -0.083304   -0.24062   
C  1.23466   0.866889   1.40229   0.0333929  0.12568    -0.301098  
C  1.78051  -0.0774219  0.524476  0.328568  -0.00867085 -0.211392  
C  1.16056  -0.549073  -0.697748 -0.335504  -0.236857   -0.291282  
C  0.173859  0.0810145 -1.35698  -1.62879    1.28474     0.439052  
C -0.691495 -0.27306   -2.47985   2.01486   -1.4232     -0.0818817 
C -1.89144   0.277713  -2.93125   0.365853   0.0428741   0.2813    
C -2.4792   -0.202242  -4.07664  -0.213026  -0.26637    -0.489532  
C -1.89186  -1.24476   -4.80036  -0.0655218  0.266602    0.282001  
N -2.52364  -1.7267    -5.98958  -0.329743  -0.202516   -0.0437257 
O -1.82347  -2.16016   -6.88485   0.0764618  0.0364524   0.19559   
O -3.74371  -1.70183   -6.02607   0.25794    0.180316    0.0107004 
C -0.711571 -1.82249   -4.34548   0.142573   0.169287   -0.049144  
C -0.108758 -1.32425   -3.21176  -0.55115   -0.472876   -0.589781  
C  3.04584  -0.583191   0.860314 -0.308349  -0.267345   -0.0656294 
C  3.70001  -0.226469   2.00804   0.207923   0.135783    0.320605  
H  3.18136   2.4368     5.51631  -0.0651053  0.52922     0.145602  
H  3.22974   0.763232   5.99783  -0.227846  -0.0773753   0.22045   
H  1.84357   1.36963    5.03315   0.797137  -0.178918   -0.152202  
H  5.48332   2.27145    4.45514  -0.36673   -0.238317    0.00323563
H  5.6207    0.514424   4.73143   0.283289   0.011863    0.193431  
H  5.59803   1.15648    3.09228  -0.13074    0.0305245  -0.0279142 
H  1.46045   2.05206    3.12598  -0.0354396 -0.0407688   0.126817  
H  0.308646  1.36692    1.16833  -0.154073  -0.138987   -0.0605301 
H  1.5165   -1.50618   -1.08025   0.109957   0.214291    0.282074  
H -0.16696   1.02218   -0.958768  0.113773   0.422143    0.468841  
H -2.36164   1.07237   -2.38904  -0.084187   0.275823    0.183617  
H -3.39489   0.216798  -4.48051   0.0848164  0.0152423   0.228278  
H -0.281804 -2.63136   -4.9012    0.135006  -0.227863   -0.168822  
H  0.808213 -1.77517   -2.84994  -0.236659   0.111222   -0.270885  
H  3.50452  -1.31347    0.211492  0.0157579 -0.0492294  -0.0811003 
H  4.64327  -0.712312   2.23736  -0.0967239  0.222646    0.00915834
36
Energy=-233.564786108 Properties=species:S:1:pos:R:3:forces:R:3
C -2.09993   -0.969134 -4.6104    0.520074   0.396827   -0.598702  
N -1.99224    0.161283 -3.71686  -0.785785  -0.381097   -0.326822  
C -2.88109    1.27259  -3.88575  -0.533599   0.179202    0.120979  
C -0.978951   0.219953 -2.80662   0.485316  -0.122166    0.377802  
C  0.278547  -0.336932 -3.0994   -0.142255   0.314145    0.0637574 
C  1.30139   -0.324146 -2.18312   0.455809   0.366791    0.320408  
C  1.14712    0.251855 -0.916378 -1.26228   -0.560841    0.789659  
C  2.07181    0.136395  0.21028   1.29197    0.550306   -0.837911  
C  1.93294   -0.258161  1.48708  -0.501328   0.37785    -0.676707  
C  2.94474   -0.206517  2.51734  -0.364904  -0.265286    0.0699244 
C  4.22001    0.32244   2.3152    0.125104  -0.0718613   0.333666  
C  5.12623    0.343254  3.34772   0.35268    0.221457    0.413819  
C  4.78982   -0.16505   4.60631  -0.0639331  0.0130315  -0.301503  
N  5.74765   -0.136288  5.6681    0.365139   0.0330809  -0.104784  
O  5.591     -0.893698  6.60694  -0.152476   0.0976337  -0.0441164 
O  6.69194    0.629534  5.55689  -0.229281  -0.132484    0.00420435
C  3.5325    -0.721959  4.81311  -0.052624   0.0994071  -0.165038  
C  2.61525   -0.719338  3.78569   0.1053    -0.121113   -0.106348  
C -0.0980381  0.84019  -0.645999  0.0762185 -0.33449     0.204118  
C -1.13464    0.812054 -1.53882  -0.360442   0.169967   -0.47135   
H -1.89836   -1.89955  -4.09787  -0.0850444 -0.208358    0.328919  
H -1.30162   -0.842406 -5.34741  -0.1609    -0.316153   -0.572411  
H -3.07069   -1.04903  -5.12948   0.42668    0.310419    0.4515    
H -3.49776    1.21085  -4.79984   0.401878  -0.263389    0.42592   
H -3.54412    1.33083  -3.02057  -0.338613   0.180644   -0.0306023 
H -2.32088    2.20366  -3.93787   0.136509   0.16916    -0.00420045
H  0.492453  -0.710761 -4.08652  -0.116799  -0.184169   -0.00458341
H  2.25485   -0.716378 -2.49831   0.151002  -0.177063    0.192658  
H  3.04447    0.501411 -0.121031  0.257686  -0.262396    0.2448    
H  0.962299  -0.609551  1.79515  -0.172153  -0.1439      0.128462  
H  4.50072    0.711173  1.35778   0.0697933  0.0954018  -0.198951  
H  6.11709    0.772876  3.24389  -0.13185   -0.072847   -0.138355  
H  3.29453   -1.12248   5.77786  -0.08989   -0.113925    0.250596  
H  1.63594   -1.15767   3.94029   0.110734   0.116429   -0.0061124 
H -0.260854   1.29629   0.318429  0.0394638 -0.00137781  0.0837819 
H -2.09102    1.22477  -1.23324   0.172806   0.0411656  -0.216478  
36
Energy=-233.172705726 Properties=species:S:1:pos:R:3:forces:R:3
C  5.09733   -2.92804    3.13826   0.216003   0.16547     0.799655  
N  4.3391    -1.71275    3.33189   0.116695   0.0583038  -0.563758  
C  4.32723   -1.04209    4.5983    0.387206   0.00286738  0.204832  
C  3.51623   -1.29609    2.3279   -0.589441   0.228843   -0.642647  
C  2.88253   -2.22956    1.48872   0.0235959  0.324193    0.277235  
C  2.08095   -1.83178    0.447003 -0.507466   0.511264   -0.631961  
C  1.84667   -0.478676   0.174153  0.569478   1.07176     0.998211  
C  1.10437    0.17926   -0.89959  -1.07405   -0.822934   -1.29892   
C -0.0396264  0.877413  -0.804546 -0.0258269 -1.3673      1.27755   
C -1.01702    1.24849   -1.81931   1.20378    1.0361     -1.14862   
C -2.28631    0.730764  -2.07982   0.441282   0.107914    0.330165  
C -3.03063    1.22941   -3.1215   -0.369907   0.415368   -0.370257  
C -2.53089    2.25225   -3.93367   0.0622719 -0.430859    0.290047  
N -3.32237    2.74289   -5.01917   0.0184133  0.35472    -0.253049  
O -4.50393    2.45518   -5.0468    0.149696  -0.0710979   0.030807  
O -2.76907    3.44366   -5.85181  -0.119422  -0.218261    0.253613  
C -1.25566    2.75677   -3.70342  -0.121964   0.036856    0.0426531 
C -0.519879   2.27511   -2.64342  -0.237035  -0.107904   -0.437545  
C  2.45096    0.446046   1.03982   0.0035915 -0.14052    -0.0278564 
C  3.27299    0.0655656  2.06547   0.294006  -0.232169    0.38389   
H  4.5428    -3.77252    3.52343  -0.201245  -0.604112    0.0518365 
H  5.98349   -2.82486    3.7712    0.182794  -0.128365   -0.183907  
H  5.40861   -3.14633    2.10208  -0.338828   0.527133    0.434017  
H  3.79947   -1.59695    5.39408   0.126062  -0.10507    -0.27949   
H  5.35681   -0.869273   4.91709   0.0818792  0.0112201   0.216451  
H  3.8415    -0.0731502  4.50528  -0.0204737 -0.114524   -0.0310174 
H  2.94507   -3.28357    1.70094   0.191449  -0.0396886  -0.0092854 
H  1.58126   -2.60278   -0.117036 -0.0533203  0.0348247  -0.268255  
H  1.48631   -0.0655655 -1.89118  -0.245584  -0.0599576  -0.0723793 
H -0.40244    1.10337    0.184309 -0.0844447 -0.156492    0.519317  
H -2.68578   -0.0569299 -1.47441  -0.0525975 -0.235122    0.212702  
H -4.03361    0.878355  -3.34055   0.174369  -0.107945    0.114006  
H -0.879439   3.52878   -4.34393   0.111399   0.220563   -0.175311  
H  0.477007   2.66104   -2.46352  -0.188794  -0.0327797   0.00622908
H  2.29699    1.50008    0.866753 -0.0309525  0.0521449  -0.0396082 
H  3.76209    0.838838   2.64959  -0.0926135 -0.184444   -0.00935003
36
Energy=-233.682377896 Properties=species:S:1:pos:R:3:forces:R:3
C  2.94624    5.53831  -0.198395   0.0400044 -0.392283   -0.0523127  
N  2.26238    4.74623   0.797582   0.288454   0.0534593  -0.0223582  
C  1.8605     5.34672   2.03517   -0.201325   0.313707    0.275431   
C  2.14703    3.39814   0.630037   0.0566957 -0.660567   -0.230126   
C  3.13854    2.6754   -0.0567756 -0.115715  -0.0460079   0.312461   
C  3.02412    1.32382  -0.271439   0.0281813 -0.612051    0.209476   
C  1.92064    0.596399  0.190523  -1.58853    0.360435   -0.393258   
C  1.55873   -0.780933 -0.14683    1.69454   -0.475067    0.455979   
C  0.395812  -1.39223  -0.428093   0.327041   0.746489    0.767026   
C  0.18532   -2.81638  -0.566385  -0.248386   0.238276   -0.606469   
C  0.995303  -3.79419   0.0122411 -0.0970995 -0.109952   -0.176849   
C  0.725672  -5.12423  -0.202332  -0.198713  -0.558276    0.110165   
C -0.353129  -5.51658  -1.00098    0.374776   0.197922    0.115628   
N -0.602045  -6.90829  -1.21694   -0.303292  -0.102117   -0.166669   
O -0.156677  -7.70548  -0.413329   0.102862   0.113005   -0.0443544  
O -1.26872   -7.21892  -2.1914     0.134063   0.126636    0.210071   
C -1.15049   -4.55223  -1.60762    0.0547816  0.0961516   0.12803    
C -0.896077  -3.21936  -1.37166    0.0778149 -0.0923251   0.000151329
C  0.954464   1.31753   0.908948  -0.121514   0.00809729 -0.284004   
C  1.04187    2.66853   1.10796    0.114139   0.527926    0.26225    
H  2.50864    6.52556  -0.251609  -0.0952887  0.305285    0.17971    
H  2.76178    5.06527  -1.16729    0.218622   0.0372312   0.0450066  
H  4.03381    5.63664  -0.0380103 -0.24418   -0.0484834   0.0535743  
H  1.96738    4.68164   2.91033    0.136645   0.084487   -0.509599   
H  2.45133    6.24824   2.20755    0.0296206 -0.0786704   0.0503958  
H  0.814574   5.64079   1.9804    -0.33432    0.192561    0.121278   
H  4.05494    3.15607  -0.355216  -0.058767   0.159563   -0.137893   
H  3.85026    0.826239 -0.753294  -0.0559107 -0.206309   -0.212146   
H  2.46404   -1.38514  -0.080475  -0.110222  -0.370971   -0.341883   
H -0.487308  -0.777731 -0.483001  -0.225882   0.067864   -0.231751   
H  1.83029   -3.51594   0.622104   0.187767   0.119273    0.16926    
H  1.30984   -5.91729   0.252625   0.0431721  0.199152   -0.0312235  
H -1.96343   -4.86754  -2.23012   -0.218063  -0.0607608  -0.182271   
H -1.51117   -2.46388  -1.84705    0.0559565 -0.103012    0.115824   
H  0.0869947  0.796479  1.284     -0.025414  -0.0574718   0.00146367 
H  0.221643   3.17072   1.61136    0.277489   0.0268033   0.0399855  
36
Energy=-233.858830229 Properties=species:S:1:pos:R:3:forces:R:3
C -3.06792  -1.24872  -3.58554    0.491511   -0.42478      0.0833537
N -2.06024  -2.12793  -3.02635    0.263314    0.170008     0.220752 
C -2.00469  -3.5163   -3.44087   -0.968663    0.689317    -0.570353 
C -1.11024  -1.6249   -2.16362    0.700712   -0.20393     -0.296699 
C -1.40405  -0.669936 -1.18318   -0.321036    0.033679     0.208002 
C -0.43948  -0.157582 -0.346022   0.22346     0.140429     0.0701052
C  0.912593 -0.504737 -0.474803  -0.556355   -0.682489    -0.0470765
C  1.98826  -0.016     0.328967   0.491224    0.162662    -0.224936 
C  1.89121   0.953955  1.24903    0.843839    0.485527     0.63664  
C  2.98392   1.51858   2.03154   -0.336637   -0.208406    -0.0874113
C  4.33198   1.19016   1.85573    0.0177263  -0.2763       0.233838 
C  5.32117   1.71429   2.64055    0.66587     0.0416679   -0.0348834
C  5.02188   2.6727    3.59097   -0.316438    0.330274     0.0584318
N  6.0868    3.32994   4.28679    0.346673   -0.68524     -0.122921 
O  7.23109   3.09618   3.93493   -0.148545   -0.0559165   -0.224648 
O  5.81777   4.04967   5.21408   -0.467073    0.592869     0.5381   
C  3.68764   3.00971   3.80568   -0.271695    0.193294    -0.164252 
C  2.6769    2.43697   3.04488    1.01299     0.1885       0.27242  
C  1.18661  -1.49324  -1.42672    0.662758    0.22261     -0.188838 
C  0.246672 -2.03015  -2.25714   -0.48987    -0.0544172   -0.376849 
H -2.945    -1.20732  -4.6715    -0.293139   -0.28576     -0.0862824
H -2.87752  -0.247802 -3.2421     0.00278398  0.389        0.27876  
H -4.07537  -1.5408   -3.29386   -0.109264   -0.118213    -0.17303  
H -1.98816  -3.60714  -4.55392    0.0776978   0.00165512   0.705489 
H -1.15912  -3.98748  -2.99016    0.472762   -0.272345     0.0533461
H -2.90849  -4.01471  -3.0546     0.0821535  -0.0333818   -0.264251 
H -2.43636  -0.372164 -1.02818    0.142369    1.02907e-05 -0.0699319
H -0.711131  0.524736  0.442271  -0.199863    0.113467    -0.0506949
H  2.98008  -0.430332  0.0939305 -0.538086    0.131435     0.157312 
H  0.961004  1.41362   1.51244   -0.492739   -0.0558162   -0.137432 
H  4.63324   0.458062  1.14922   -0.0164147  -0.424203    -0.580977 
H  6.36726   1.4348    2.55498   -0.214262   -0.0615068   -0.251286 
H  3.46154   3.76931   4.53588   -0.0603232   0.0059961    0.131489 
H  1.66898   2.7238    3.24069   -0.444868    0.0680098    0.0221513
H  2.22923  -1.75183  -1.55894   -0.0162611  -0.217135    -0.073009 
H  0.57533  -2.70171  -3.05234   -0.236309    0.0994274    0.355571 
36
Energy=-232.387559106 Properties=species:S:1:pos:R:3:forces:R:3
C  6.50377   1.07074  -2.20587  -0.581296    0.178659  -0.118102 
N  5.23799   1.77709  -2.20657   0.0189336   0.0103228  0.295506 
C  5.00453   2.85407  -3.14933   0.383858   -1.31252   -0.900187 
C  4.22963   1.38806  -1.35117  -0.791191   -0.172633  -0.288484 
C  4.46562   0.988991 -0.030344  0.093693    0.393154   0.0367877
C  3.45134   0.57815   0.804038 -1.22884    -0.479013   0.679752 
C  2.12754   0.461165  0.357871 -1.341      -0.646335  -2.79409  
C  0.789321 -0.103365  0.746741  1.55721     0.771708   3.45017  
C -0.234134 -0.840852  0.293526  0.486289    0.30482    0.038017 
C -1.41669  -1.23865   1.04748   0.00856013  0.118817   0.038352 
C -1.68951  -0.833397  2.35797   0.300253   -0.274049  -0.0556089
C -2.79286  -1.26243   3.04186  -0.609684   -0.0522854  0.567849 
C -3.73733  -2.05332   2.41425   0.458252    0.059826  -0.647995 
N -4.95426  -2.34657   3.10982  -0.549465   -1.32725    0.319171 
O -4.97315  -3.30763   3.86072   0.423       0.360715  -0.153309 
O -5.92506  -1.67193   2.88033  -0.116224    0.579069  -0.2561   
C -3.48869  -2.49102   1.11561  -0.256259    0.204491  -0.0180141
C -2.34093  -2.09909   0.439232 -0.38575     0.179517   0.81632  
C  1.8969    0.906057 -0.948743  0.270292   -0.128787  -0.84459  
C  2.88127   1.33429  -1.79076   0.75016     0.341361  -0.436836 
H  6.57804   0.460892 -3.1107    0.265223    0.223335  -0.242067 
H  6.50046   0.368095 -1.39204   0.0758917  -0.188007   0.408721 
H  7.35007   1.74601  -2.09125   0.0645395   0.0227695 -0.165408 
H  4.11786   2.63322  -3.79157   0.649956    0.370465   0.376212 
H  4.90211   3.78422  -2.63507  -0.345594    0.667302   0.326536 
H  5.9002    2.92359  -3.7876   -0.406432   -0.0212356  0.0682455
H  5.46937   1.07042   0.374895 -0.175169   -0.0800352 -0.0243222
H  3.65775   0.342851  1.83495   0.229461   -0.212845   0.131951 
H  0.752753  0.283456  1.77614  -0.917384   -0.601591   0.278119 
H -0.27163  -1.23262  -0.702001  0.383571   -0.102743  -0.496641 
H -1.00581  -0.231698  2.90239   0.531139    0.477056   0.115193 
H -2.99757  -1.00129   4.0761    0.289412    0.217022  -0.165443 
H -4.23585  -3.09333   0.62542   0.0277574  -0.140215  -0.0967392
H -2.18983  -2.45567  -0.554011  0.1269     -0.120678  -0.40995  
H  0.885727  0.795542 -1.3185    0.156287    0.223496  -0.242492 
H  2.62445   1.54163  -2.83114   0.153658    0.156322   0.409479 
36
Energy=-232.941482072 Properties=species:S:1:pos:R:3:forces:R:3
C  1.43592   -3.16412   4.93085   -0.634773   0.0213771  -0.619776 
N  0.618122  -2.07457   4.43328    0.139463   0.0344813  -0.315884 
C -0.415882  -1.48705   5.26301    1.28079   -0.411833    0.878569 
C  0.902157  -1.52259   3.20263    0.248146   0.970015   -0.194913 
C  1.24864   -2.2928    2.08627   -0.138707  -0.216819    0.27966  
C  1.55511   -1.72568   0.87046    0.154658   0.81544    -0.890779 
C  1.61352   -0.335987  0.695706  -2.06578    0.157691    0.971728 
C  1.68209    0.551816 -0.469934   1.70028   -1.20876    -1.41064  
C  0.867832   0.690515 -1.52563    0.224757   0.202564    0.166589 
C  1.17549    1.34739  -2.79063    0.0742105  0.247789   -0.0326834
C  2.22719    2.25097  -2.97368   -0.280111   0.0595616   0.204082 
C  2.47587    2.85034  -4.17704    0.371815   0.486313   -0.579606 
C  1.73636    2.50522  -5.29303   -0.331999  -0.46224     0.32088  
N  2.13124    3.02598  -6.56716   -0.624678   0.950215   -0.54339  
O  2.09171    4.23323  -6.73692    0.162617  -0.248554    0.512799 
O  2.4324     2.24897  -7.43653    0.124306  -0.675313   -0.144237 
C  0.669319   1.62271  -5.14313    0.259953  -0.298272   -0.16754  
C  0.382545   1.05481  -3.90875    0.560582   0.632315   -0.340933 
C  1.22098    0.421728  1.80482    0.58797    0.36964     0.13499  
C  0.895728  -0.115718  3.01591    0.0503063 -0.53845     0.785143 
H  2.12808   -3.48738   4.14819    0.137853   0.36749     0.338581 
H  0.776558  -3.99905   5.08627   -0.30675   -0.730841    0.442541 
H  1.94577   -2.93302   5.86467    0.117393   0.201442   -0.0600463
H -0.0276786 -0.592588  5.80766   -0.438118  -0.433058   -0.212953 
H -1.27225   -1.25179   4.6702    -0.426311   0.385728   -0.401429 
H -0.719488  -2.24974   5.99826    0.121227   0.322251   -0.115828 
H  1.20827   -3.3752    2.15798    0.0971304  0.151477   -0.0196283
H  1.75095   -2.3494    0.0140815  0.0926296 -0.19746    -0.051244 
H  2.71906    0.91178  -0.545756  -0.394039   0.34371    -0.23238  
H -0.145876   0.346481 -1.52638   -0.285698  -0.552394    0.342808 
H  2.83134    2.5656   -2.16011    0.309898  -0.0161644   0.677471 
H  3.2543     3.59246  -4.32891    0.0101753 -0.175813    0.319714 
H  0.106906   1.34436  -6.01922   -0.155032  -0.00956906 -0.0229591
H -0.442235   0.38308  -3.83788   -0.335408  -0.26986     0.11591  
H  1.28813    1.49645   1.69591   -0.216545   0.0813571   0.134193 
H  0.725178   0.558452  3.85718   -0.192214  -0.355456   -0.268813 
36
Energy=-233.430082835 Properties=species:S:1:pos:R:3:forces:R:3
C -3.69839  -2.58363   -1.24593   0.277133   -0.0695811 -0.645006   
N -2.47825  -2.57827   -2.02859   0.253202   -0.331704   0.445628   
C -2.45428  -3.2139    -3.3324    0.636122    1.33378   -0.102981   
C -1.36027  -1.93981   -1.53632   0.425875    0.518144  -0.49079    
C -0.991774 -1.98562   -0.186641 -0.141473   -0.367523   0.122323   
C  0.113027 -1.32137    0.294946  0.280475    0.433406   0.0356883  
C  0.894791 -0.494639  -0.523932 -0.735677   -0.84163   -0.296982   
C  1.9924    0.325744  -0.108114  0.950274    0.5091     0.386665   
C  2.21454   0.79837    1.1264   -0.568553    0.401331  -0.311354   
C  3.27507   1.69386    1.58474   1.32095    -0.156485  -0.3459     
C  3.28805   3.09215    1.55984  -0.266488   -0.450487  -0.426466   
C  4.38461   3.82042    1.92908   0.328163    0.602413   0.337659   
C  5.5043    3.18589    2.43412  -0.125731   -0.315268  -0.0959442  
N  6.57659   3.98802    2.94209   0.756185   -0.896633   0.331704   
O  7.65107   3.44054    3.12543  -0.14054    -0.118745  -0.179623   
O  6.36697   5.13849    3.22972  -0.421716    0.601095  -0.139563   
C  5.53292   1.79356    2.45561   0.0436748  -0.0780375  0.293202   
C  4.43889   1.05188    2.02964   0.437484    1.0236     0.237002   
C  0.544096 -0.493408  -1.87869   0.393927    0.642516  -0.000936669
C -0.535353 -1.15658   -2.38501  -0.709153   -0.387211  -0.0807123  
H -4.55122  -2.57034   -1.93051   0.0430558  -0.360668   0.095907   
H -3.76293  -1.66105   -0.697541  0.104871    0.401877   0.435865   
H -3.74109  -3.41788   -0.547686 -0.213658   -0.206081  -0.0244519  
H -1.43935  -3.60789   -3.58163  -0.81794     0.239421   0.319348   
H -3.20246  -3.97324   -3.39381  -0.261776   -0.605861   0.100961   
H -2.71974  -2.42595   -4.05568   0.121339   -0.319912  -0.393771   
H -1.55222  -2.62011    0.492836  0.00516112  0.150004  -0.100248   
H  0.407433 -1.43275    1.32532  -0.131564   -0.0251918  0.176773   
H  2.69548   0.586741  -0.91322  -0.302371    0.0456902  0.413457   
H  1.56164   0.598713   1.95092  -0.619362   -0.41002    0.142745   
H  2.46584   3.64422    1.17894  -0.754843    0.110174  -0.255733   
H  4.43406   4.90381    1.86925  -0.313871   -0.155631  -0.0225946  
H  6.40128   1.30461    2.86573   0.125652   -0.0730136 -0.053145   
H  4.50178  -0.0117848  2.06392  -0.0782918  -0.426891  -0.0469295  
H  1.11947   0.162113  -2.51951  -0.0129776  -0.0954415 -0.198786   
H -0.80363  -0.995216  -3.43063   0.11244    -0.320543   0.336988   
36
Energy=-233.181479452 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75646   0.628789   1.13584     0.452331   0.0224604 -1.1154    
N  6.13589  -0.167398   0.0942744  -0.836656  -0.186085   0.331489  
C  6.91962  -1.01199   -0.786023    0.758781   0.759576   0.978914  
C  4.75946  -0.183452   0.023296   -0.46423   -0.84239   -0.0760781 
C  3.97554   0.960531   0.213832    0.23671    0.305718  -0.0829195 
C  2.60074   0.923892   0.165795   -0.408778  -0.190948  -0.00267263
C  1.89776  -0.277405  -0.00129752  1.08342    0.158498  -0.676254  
C  0.479171 -0.425853  -0.108343   -1.25563    0.0723236  0.732452  
C -0.403972  0.582159  -0.135218   -0.0515336  0.3926    -0.698664  
C -1.86759   0.583734  -0.167063   -0.656642  -1.31457    0.618969  
C -2.70148   0.869633  -1.25284     0.68902    0.403181   0.334436  
C -4.06349   0.782428  -1.17228    -0.89572   -0.0863842 -0.103411  
C -4.6643    0.312362  -0.0192505   0.780002  -0.0524136  0.235216  
N -6.07835   0.0860884 -0.0307108  -0.983271   0.401928   1.05634   
O -6.80005   0.926626   0.479675    0.499907   0.0075554 -0.194884  
O -6.49338  -0.949402  -0.484316    0.23082   -0.419411  -0.455395  
C -3.86552   0.0361047  1.08778    -0.272177  -0.143004  -0.0433556 
C -2.48545   0.176422   1.02327    -0.915067   0.0474938 -0.616121  
C  2.69183  -1.40551   -0.236273   -0.53705   -0.431226   0.420532  
C  4.05587  -1.39345   -0.211372    0.634658   0.192297   0.208037  
H  7.13715   1.54498    0.675617   -0.110676   0.418358   0.293804  
H  7.62931   0.0991202  1.47291     0.425055  -0.385822   0.385028  
H  6.11028   0.831431   1.98833    -0.126078  -0.0414048 -0.343274  
H  7.60001  -1.68132   -0.205957   -0.448426   0.308549  -0.420007  
H  6.265    -1.5649    -1.42313    -0.265676  -0.398042  -0.220455  
H  7.52726  -0.351687  -1.42573     0.119105  -0.214941   0.109009  
H  4.46461   1.92207    0.334697   -0.0301634 -0.162096   0.0874979 
H  2.02988   1.83384    0.248744    0.0986434  0.173364   0.14927   
H  0.107177 -1.45839   -0.0301484   0.110272   0.479814  -0.263411  
H -0.110479  1.61009   -0.191654    0.796176   0.416861  -0.0827038 
H -2.30923   1.2406    -2.16629     0.558749   0.111093  -0.56716   
H -4.73155   1.04836   -1.98636     0.402864  -0.0412799 -0.11768   
H -4.33726  -0.34583    1.97822     0.0173475  0.0454834  0.165652  
H -1.91089  -0.046899   1.89306     0.320856  -0.0877168  0.269192  
H  2.16584  -2.34588   -0.338465    0.130101  -0.122009  -0.151235  
H  4.5875   -2.34424   -0.279941   -0.0870379  0.402586  -0.144755  
36
Energy=-233.464494337 Properties=species:S:1:pos:R:3:forces:R:3
C  6.37091   2.19862    -1.42521  -0.694363    0.042263   0.200453  
N  5.27048   1.71022    -2.23329   0.235686    0.136855  -0.114574  
C  5.42703   1.69407    -3.67507  -0.78756     0.534141   0.343083  
C  4.15179   1.17988    -1.62739  -0.154373   -0.721466  -0.289776  
C  3.56992   1.73942    -0.483771  0.189166    0.337258   0.0335266 
C  2.46826   1.18355     0.125408 -0.5147     -0.314254   0.102979  
C  1.90668  -0.0218751  -0.3182    0.102606    0.850582  -1.32337   
C  0.693174 -0.654059    0.123911  0.174507   -0.523383   1.47864   
C -0.329635 -0.0520974   0.74701  -0.0896385  -0.431377   0.584369  
C -1.43468  -0.707109    1.43747  -0.414204   -0.104107  -0.542167  
C -1.34303  -1.91129     2.14285   0.110481   -0.0966807 -0.509038  
C -2.4332   -2.51425     2.706    -0.25167    -0.401498   0.565887  
C -3.66786  -1.89306     2.67181   0.0604709   0.220475  -0.15234   
N -4.75151  -2.48565     3.39688  -0.897383    0.733591  -0.47629   
O -5.88138  -2.30323     2.97503   0.148757    0.0861012 -0.211589  
O -4.51879  -3.07693     4.41985   0.568351   -0.469762   0.390287  
C -3.79929  -0.702069    1.96177  -0.0452675   0.217493   0.088953  
C -2.70236  -0.116598    1.34337  -0.395827   -0.694305   0.744437  
C  2.46777  -0.546537   -1.48793   0.0880389  -0.775548   0.27117   
C  3.54856  -0.00603741 -2.12127   0.691573    0.317289  -0.159568  
H  6.45461   1.60255    -0.512065  0.248067   -0.201733  -0.231736  
H  6.10588   3.18644    -1.09354   0.2186      0.894307   0.215682  
H  7.309     2.24642    -1.97572  -0.191983   -0.254164   0.00883635
H  5.99029   2.58108    -4.05373  -0.375155   -0.701995   0.473196  
H  5.88803   0.775787   -3.96554   0.657813   -0.558076  -0.570995  
H  4.41127   1.70619    -4.10233   0.35811     0.124648  -0.0498811 
H  3.95391   2.68023    -0.101965  0.0323447  -0.199697   0.0113452 
H  2.00414   1.67685     0.963269  0.101991    0.106299   0.177979  
H  0.73608  -1.75342     0.109897 -0.261244    0.469232  -0.229849  
H -0.423433  1.01216     0.814268  0.262582    0.466781  -0.285815  
H -0.428448 -2.44575     2.20431   0.784551   -0.0955473 -0.038639  
H -2.39356  -3.47366     3.21363   0.308802    0.176275  -0.0416934 
H -4.75989  -0.213734    1.95249  -0.114014    0.0171065 -0.113449  
H -2.84623   0.795907    0.811259  0.0320779   0.37091   -0.239169  
H  2.06487  -1.49192    -1.82753   0.00568261  0.0280517 -0.240449  
H  3.99402  -0.554392   -2.95326  -0.192877    0.413934   0.129561  
36
Energy=-231.964425578 Properties=species:S:1:pos:R:3:forces:R:3
C -0.225186 -4.43685   3.49955   -1.00721    0.0281162 -0.423102 
N -0.893287 -3.23037   3.0498     0.19477    0.143359  -0.318121 
C -2.04884  -2.70012   3.74701    0.83394   -0.912264   0.859872 
C -0.338848 -2.52396   2.00413    0.270145   0.887989   0.0462552
C  0.202011 -3.1432    0.871195  -0.310899  -0.0883158 -0.0168244
C  0.775881 -2.42563  -0.153254   0.692542   0.988167  -1.00302  
C  0.922748 -1.03294  -0.0896549 -0.166175   2.78576    2.40112  
C  1.55254   0.163835 -0.763114   0.122725  -2.56627   -3.40237  
C  2.00159   1.41159  -0.567589   0.314766  -0.271946   1.28076  
C  2.59639   2.39622  -1.47525   -0.668861  -0.820567  -1.6634   
C  3.78272   3.12249  -1.32978   -0.669704  -0.183246   0.655507 
C  4.23796   3.98065  -2.29181    0.444028   0.445115  -0.53818  
C  3.57307   4.08956  -3.49906   -0.436555  -0.50632    0.310168 
N  4.168     4.87808  -4.53599   -0.756814   0.893204  -0.8914   
O  3.6569    5.9522   -4.80599   -0.0449324 -0.301504   0.38994  
O  5.10483   4.42459  -5.14175    0.507948  -0.436442   0.17177  
C  2.3781    3.39501  -3.67093    0.107753   0.0539441 -0.238412 
C  1.88686   2.5645   -2.67225    0.898529   0.728647  -0.502198 
C  0.337891 -0.421718  1.02512   -0.204897  -0.163386   1.10541  
C -0.252212 -1.108     2.04597   -0.410402  -0.529034   0.65116  
H -0.200138 -5.1493    2.67013    0.422545  -0.0169782  0.0750633
H -0.860856 -4.88851   4.2398    -0.168702  -0.207365   0.537584 
H  0.760445 -4.26812   3.93014    0.0719968  0.131139  -0.178926 
H -1.75456  -2.25132   4.7265    -0.342991  -0.120031  -0.51691  
H -2.55536  -1.99721   3.12293   -0.145729   0.533756  -0.254909 
H -2.73883  -3.53949   3.93095    0.127673   0.232131   0.124607 
H  0.106003 -4.21878   0.760408   0.125515   0.204567  -0.0154412
H  1.12114  -2.92818  -1.04151    0.189884  -0.272399  -0.051401 
H  1.55469  -0.249702 -1.78273    0.804309   0.958632  -0.615586 
H  2.01048   1.88159   0.394171  -0.0559711 -0.306778   1.02216  
H  4.34071   3.09164  -0.427796   0.275056  -0.3047     0.70477  
H  5.1285    4.59208  -2.17852   -0.0360123 -0.317642   0.290895 
H  1.87288   3.47041  -4.61981   -0.163079   0.0438464 -0.0423077
H  0.96931   2.04996  -2.84506   -0.321796  -0.246916   0.0260268
H  0.467503  0.649906  1.10405   -0.330618  -0.172054   0.303316 
H -0.567677 -0.555227  2.93269   -0.162777  -0.314217  -0.283871 
36
Energy=-233.650683489 Properties=species:S:1:pos:R:3:forces:R:3
C  2.84779   5.19481  -1.89228   -0.497802    0.3143      0.951793  
N  1.52646   4.71545  -1.53388    0.10896    -0.484137   -0.13559   
C  0.358754  5.55933  -1.6977     1.09087     0.625192   -0.277477  
C  1.38337   3.39942  -1.1499    -0.580232   -0.463143   -0.472943  
C  2.29472   2.75006  -0.308887   0.154742    0.16492     0.198616  
C  2.15264   1.42779   0.0448821 -0.164293   -0.402066    0.113848  
C  1.1267    0.627987 -0.47759   -0.600964    1.04523     0.475775  
C  0.806021 -0.723514 -0.119579   0.682788   -0.683745   -0.62158   
C  1.25231  -1.37061   0.966167  -0.116527   -0.992838    0.207545  
C  1.09277  -2.78991   1.2584    -0.0798666   0.334826    0.037948  
C  0.391028 -3.68676   0.446458  -0.277596    0.0410831   0.118977  
C  0.239942 -5.00563   0.773429  -0.159528   -0.535709   -0.318473  
C  0.865707 -5.52172   1.89302    0.0811003   0.110591    0.183151  
N  0.801638 -6.93348   2.12555    0.695851    0.210576    0.949157  
O  1.15489  -7.33973   3.22009   -0.0512193   0.184586    0.120516  
O  0.471644 -7.66487   1.22754   -0.428986   -0.154806   -0.713845  
C  1.55712  -4.65334   2.73429    0.284237    0.118533    0.0312436 
C  1.66522  -3.30259   2.43058   -0.317991   -0.983757   -0.207539  
C  0.19687   1.29913  -1.27968   -0.0420373  -0.55662    -0.629659  
C  0.304617  2.61291  -1.63143    0.29117     0.526621   -0.183148  
H  3.54991   4.91108  -1.10319    0.135247   -0.162755   -0.388248  
H  2.80736   6.26877  -1.86063    0.0459112   0.599704   -0.19157   
H  3.18386   4.87898  -2.87852   -0.0373861  -0.235582    0.00591755
H  0.393679  6.12105  -2.66241   -0.132427   -0.451339    0.609241  
H -0.522629  4.96213  -1.61619   -0.495163   -0.192046   -0.131024  
H  0.350583  6.2801   -0.864103  -0.0586688   0.0982512  -0.240484  
H  3.10263   3.32199   0.136701  -0.0666466  -0.154711   -0.114838  
H  2.8335    0.977428  0.747988   0.231491    0.0506174  -0.0072563 
H  0.296055 -1.29573  -0.908966   0.00625652  0.33906     0.49798   
H  1.77232  -0.879073  1.76237    0.210667    0.530998    0.0668119 
H -0.118991 -3.3588   -0.424293  -0.188815    0.415466   -0.559923  
H -0.343159 -5.7075    0.18426    0.092493    0.293184   -0.137291  
H  2.05689  -5.06368   3.59636   -0.0233541   0.00038039  0.143085  
H  2.2045   -2.67278   3.10068    0.212091    0.321649    0.227213  
H -0.585089  0.690154 -1.71454   -0.185252    0.150783   -0.00191538
H -0.398246  3.01681  -2.36231    0.18088    -0.023296    0.393987  
36
Energy=-232.831830048 Properties=species:S:1:pos:R:3:forces:R:3
C  4.4103    -2.09303   4.42345   0.225258   0.594197   -0.106456 
N  4.12569   -0.77223   3.89829  -0.181526  -0.386365    0.380337 
C  4.72115    0.385695  4.53703  -1.00025   -0.142874    0.216268 
C  3.35112   -0.645159  2.76527   0.227035   0.53634    -0.663093 
C  2.22795   -1.44362   2.51937   0.140205  -0.105888    0.419118 
C  1.4794    -1.32281   1.37097  -0.386594   0.40944    -1.02173  
C  1.84127   -0.443714  0.340706  0.152296   1.47602     1.6467   
C  1.15094    0.047112 -0.850939 -1.23026   -1.72567    -1.1312   
C -0.0572903  0.612408 -0.982729  0.706995   0.124906    0.211925 
C -0.834051   0.831971 -2.19962  -0.0745945 -0.293225   -0.856821 
C -0.38635    1.52265  -3.33035  -0.0103597  0.053927    0.571195 
C -1.15252    1.66114  -4.45417  -0.305797   0.0618763  -0.886986 
C -2.38095    1.03285  -4.54139   0.222018  -0.224524    0.682045 
N -3.0798     1.07316  -5.79076  -1.48318    0.189258   -0.147043 
O -4.07737    1.77074  -5.86876   0.38574   -0.0222751   0.329918 
O -2.69591    0.371271 -6.69088   0.622344  -0.232613   -0.158975 
C -2.86608    0.352283 -3.42722  -0.0212542 -0.0909121  -0.2195   
C -2.11067    0.257153 -2.26587   0.126024   0.481393   -0.764781 
C  2.93779    0.380546  0.617484  0.415474  -0.212841   -0.567268 
C  3.68627    0.293393  1.75482   0.523109  -0.374754    0.719173 
H  5.4194    -2.09072   4.84519  -0.232312   0.0489739   0.294805 
H  4.44816   -2.79053   3.60608  -0.195808  -0.40898    -0.422624 
H  3.6623    -2.42472   5.14165   0.0736643 -0.050915    0.280342 
H  4.93363    0.212855  5.6198   -0.168969  -0.0321402  -0.948579 
H  5.59942    0.66665   3.99866   0.965008   0.321803   -0.0518011
H  3.99491    1.2091    4.44193   0.25096   -0.106779    0.220862 
H  1.89194   -2.13368   3.28701   0.129386   0.0158331  -0.162149 
H  0.581921  -1.90514   1.2438   -0.0789624 -0.205292    0.0515282
H  1.63253   -0.393771 -1.73656  -0.252571   0.528828   -0.0770966
H -0.589835   1.04311  -0.160017 -0.0209343 -0.222629    0.809719 
H  0.543444   2.03389  -3.33159   0.726548   0.157148    0.251473 
H -0.845545   2.23569  -5.32331   0.297427  -0.0723332   0.26152  
H -3.81645   -0.149563 -3.50634  -0.122332  -0.00223529  0.113692 
H -2.51866   -0.274122 -1.43653  -0.0694942 -0.210099    0.38458  
H  3.24802    1.04466  -0.17883   0.0637748  0.215401    0.134522 
H  4.59729    0.890183  1.82703  -0.418068  -0.0920051   0.206381 
36
Energy=-232.743745147 Properties=species:S:1:pos:R:3:forces:R:3
C  0.662905  -3.38846   -4.77347  -0.0774586  0.47086    0.383417  
N  0.529352  -1.9807    -4.45431   0.306993   0.312924  -0.243373  
C  0.132474  -1.04375   -5.48736  -0.390071  -1.32283   -0.274948  
C  0.690359  -1.54413   -3.15688  -0.566125   0.313361   0.49375   
C  1.68122   -2.04491   -2.30427   0.0325814 -0.0881255 -0.294974  
C  1.81319   -1.61795   -1.00272  -0.135077   0.639239   1.06504   
C  0.913864  -0.70971   -0.426952  0.236908   1.55613   -1.8138    
C  0.886425   0.100551   0.800106  1.13147   -1.66218    2.04411   
C  1.67858    1.08659    1.24391   0.601552   0.88622   -0.494261  
C  1.89433    1.66374    2.57434  -1.46299   -1.26099    0.677456  
C  2.29852    2.95245    2.9375    0.279575  -0.423495  -0.6327    
C  2.42741    3.33831    4.24275   0.231506   0.404679   0.621897  
C  2.06768    2.4768     5.26246   0.0365852 -0.517226  -0.185138  
N  2.08088    2.9499     6.61415  -0.854787  -0.263301   0.455788  
O  1.1619     2.59732    7.33458   0.110721  -0.293571  -0.24724   
O  2.94394    3.70925    6.97298   0.605773   0.354004  -0.24026   
C  1.67871    1.17946    4.93765  -0.34558   -0.0501534  0.0614638 
C  1.59957    0.770024   3.61306   0.17771    0.836588   1.17839   
C -0.0430982 -0.182294  -1.30126  -0.583761  -0.220287   0.241514  
C -0.184498  -0.575203  -2.6001   -0.127037  -0.602046  -0.783529  
H -0.227523  -3.92886   -4.43993  -0.228843  -0.0835928 -0.379373  
H  1.47031   -3.78525   -4.18468   0.497312  -0.310756   0.0517198 
H  0.875865  -3.55285   -5.82845  -0.182352   0.108108   0.0795772 
H -0.950987  -1.15529   -5.73452   0.571193   0.251942   0.0441718 
H  0.37112   -0.0485942 -5.18264  -0.0775371  0.577858   0.237363  
H  0.729449  -1.26879   -6.38593  -0.28008    0.054236   0.0965609 
H  2.41473   -2.74138   -2.6983   -0.134236   0.0500494  0.161668  
H  2.62843   -1.97325   -0.394524  0.131952  -0.185347   0.02621   
H  0.265889  -0.450566   1.52249  -0.0881267  0.624256   0.113454  
H  2.32079    1.65036    0.599167  0.21973   -0.159493  -1.10877   
H  2.59527    3.66315    2.20762   0.0112691  0.371916  -0.738166  
H  2.78813    4.31659    4.54703  -0.0936728 -0.0443342 -0.345105  
H  1.38344    0.517612   5.73519   0.0551703 -0.124016   0.0777407 
H  1.29612   -0.231177   3.40806  -0.0437874 -0.328941  -0.118636  
H -0.763138   0.498308  -0.865683 -0.0301736  0.176481  -0.208295  
H -1.03824   -0.201633  -3.16835   0.463691  -0.0481674 -0.00271197
36
Energy=-232.718223248 Properties=species:S:1:pos:R:3:forces:R:3
C  2.68101   -3.82125    4.06369     0.0717804 -0.249322   1.01401  
N  3.33633   -2.75079    3.36603     0.685601  -2.39448    2.79552  
C  4.66815   -2.44864    3.75952     0.480499   0.896837   0.285914 
C  2.73206   -2.11178    2.36381    -1.84978    1.72183   -2.72334  
C  1.98764   -0.909432   2.51589     1.56972   -0.287173   1.13221  
C  1.39297   -0.267605   1.48254     0.136687  -0.362565  -1.3442   
C  1.50395   -0.774856   0.157078    0.040389   0.598856   0.939831 
C  0.975205  -0.0491704 -0.961823   -0.81379    0.932973  -0.482408 
C  0.27023    1.12736   -0.890832    0.658789  -1.42131   -0.095246 
C -0.287455   1.90828   -1.96271     0.0962795  0.0986149 -0.117865 
C  0.305042   1.92875   -3.2501     -1.22082    0.717386   0.773911 
C -0.18422    2.76569   -4.23719     0.256147  -0.464066   0.453048 
C -1.29992    3.54524   -3.94355     0.933668   0.179879   0.205973 
N -1.79216    4.46292   -4.89175     0.100351  -0.115511  -1.69697  
O -1.15507    4.62187   -5.93977    -0.343297  -0.0778287  1.00977  
O -2.87054    4.97828   -4.68594    -0.173294   0.337499   0.191163 
C -1.83033    3.56337   -2.66084    -0.854163   0.426394  -0.250622 
C -1.38214    2.76082   -1.66766     0.66009   -1.16662    0.342162 
C  2.22644   -1.96312   -0.00472057 -0.557121   0.342996  -1.51258  
C  2.76988   -2.61973    1.04632     0.0633183 -1.03698    1.4789   
H  1.95168   -4.26039    3.43151    -0.590463  -0.711477  -0.737533 
H  2.11447   -3.35035    4.86606    -0.225347  -0.191588   0.68535  
H  3.31677   -4.64268    4.53352    -0.360149   1.20511   -0.920068 
H  5.08308   -2.96508    4.66954    -0.830595   0.439445  -1.06415  
H  5.22902   -2.65299    2.87603     1.46994   -0.415485  -0.445503 
H  4.71644   -1.3657     3.87486     0.3602     0.304796   0.534887 
H  2.03187   -0.358152   3.45618    -0.172401  -0.53187    0.063831 
H  0.901615   0.652645   1.7137     -0.309669   0.253924  -0.207435 
H  1.11074   -0.532986  -1.92536     0.0600533  0.171524   0.0318889
H  0.0593763  1.51001    0.0858137  -0.110031   0.175999   0.329954 
H  1.15003    1.3172    -3.38079     0.779646  -0.484347  -0.378678 
H  0.310981   2.82438   -5.19094    -0.156113   0.0144298 -0.15613  
H -2.63953    4.23565   -2.47406    -0.430523   0.301756   0.0152166
H -1.89173    2.69507   -0.696113    0.477978   0.225847  -0.517385 
H  2.37019   -2.37394   -1.0186     -0.20425    0.264065   0.524113 
H  3.16677   -3.62552    0.92864     0.300674   0.300463  -0.157546 
36
Energy=-231.862333778 Properties=species:S:1:pos:R:3:forces:R:3
C -0.473353   5.49375   0.10984    0.867815    0.443635   -0.237175  
N -0.559475   4.44894   1.09179   -1.14751     3.08305     0.741058  
C -1.27833    4.71209   2.2918     0.0887915   0.746981    0.197011  
C -0.0547682  3.23398   0.87485    1.71137    -3.63969    -1.13369   
C  1.25672    2.83409   1.25302   -1.17905     1.49094     0.760724  
C  1.74604    1.59028   1.03649   -0.610031   -2.13292    -0.744407  
C  0.939296   0.594387  0.416943  -1.37825     0.56915     0.963408  
C  1.10313   -0.866514  0.354245   2.71244    -0.802696   -1.81874   
C  1.75964   -1.38083  -0.736951  -0.525983    1.41504     2.80411   
C  2.37497   -2.68795  -0.837144  -0.503858   -1.30606    -0.91164   
C  3.65803   -3.0834   -0.383018  -1.64915     0.0713946  -0.945893  
C  4.15476   -4.33947  -0.682585  -0.353518    0.464521    0.0945334 
C  3.34042   -5.21447  -1.39669    0.368663    0.698287    0.280447  
N  3.82924   -6.49808  -1.71617   -0.573808   -1.11463    -1.63342   
O  3.02176   -7.33209  -2.14266    0.604333    0.696567    0.709435  
O  5.02882   -6.67664  -1.71364    0.162527   -0.0675199   0.454407  
C  2.11334   -4.79273  -1.89006   -0.233868   -1.25873    -0.222966  
C  1.59105   -3.57386  -1.61999    0.19857     0.826265    0.898832  
C -0.350753   0.978173  0.0314007  0.135327   -1.06657    -0.377266  
C -0.8053     2.24047   0.207873  -0.233178    2.00564    -0.246239  
H -1.18589    5.29381  -0.649582  -1.07749     0.267776   -1.01604   
H  0.496145   5.36917  -0.37086    0.328632    0.26391    -0.113356  
H -0.557128   6.58537   0.427703  -0.00514733 -1.62745     0.209253  
H -2.37912    4.48689   2.35925    0.84425     0.00481121 -0.332554  
H -0.705954   4.20495   3.03483   -0.21161    -0.674137    1.13296   
H -1.08947    5.77078   2.47038   -0.599045    0.231894    0.31784   
H  1.8516     3.4719    1.90826   -0.139393    0.231035   -0.49606   
H  2.72858    1.39441   1.40792    0.375973   -0.489118   -0.0272369 
H  0.840397  -1.52449   1.1782     0.147865    0.4078      0.00567821
H  1.89643   -0.728948 -1.57425    0.303411    0.280689   -0.306019  
H  4.20901   -2.35609   0.13902    0.683717    0.525107    0.568563  
H  5.15513   -4.60908  -0.391223  -0.0148332  -0.193436    0.106323  
H  1.56417   -5.48227  -2.49387   -0.24624    -0.438181   -0.231305  
H  0.567014  -3.30065  -1.91088    0.768457   -0.0692013  -0.0426952 
H -1.02488    0.229767 -0.418976   0.486841    0.37531     0.207844  
H -1.73239    2.56771  -0.257285  -0.107022   -0.219459    0.384287  
36
Energy=-232.518361232 Properties=species:S:1:pos:R:3:forces:R:3
C  6.38464   -2.07891    1.48672  -0.0359189   0.491463   0.907291 
N  5.88036   -1.24378    0.43226   2.01202     0.823199   0.703795 
C  6.78695   -0.63177   -0.48039   0.695638   -0.393349  -0.412118 
C  4.57598   -1.01686    0.274041 -4.10317     0.416638   0.0351667
C  3.88172    0.0860975  0.843622  1.78453     0.159883  -0.521052 
C  2.55863    0.307015   0.659271 -1.01381    -0.758871  -0.883979 
C  1.78529   -0.572441  -0.150037  0.666411    0.491006   0.380808 
C  0.407655  -0.324582  -0.466783 -1.23732     1.02382    0.591806 
C -0.369716   0.616434   0.162842  1.30622    -1.3713    -1.29254  
C -1.73233    0.966775  -0.145954 -0.59015     0.166559   0.250249 
C -2.19673    1.30404   -1.44188  -0.244562   -0.165313   1.6834   
C -3.50036    1.7252    -1.63523   0.449033   -0.360039   0.105302 
C -4.3497     1.75952   -0.532442  0.517655    0.0486243 -0.347137 
N -5.68596    2.1833    -0.684554 -0.689018    1.56941    0.793382 
O -6.23639    2.66663    0.311898  0.279527   -0.733063  -0.673494 
O -6.18144    2.20265   -1.79135  -0.00281798 -0.364098  -0.153235 
C -3.86537    1.48871    0.739993 -0.951555   -0.014792   0.408679 
C -2.59848    1.07354    0.972349  1.03503    -0.448269  -0.553172 
C  2.45511   -1.66748   -0.708964 -1.49397    -0.134043  -0.514808 
C  3.76644   -1.90234   -0.471482  1.55751    -0.442399   0.875695 
H  6.32555   -3.08732    1.1642    0.409773   -1.3794    -0.274715 
H  5.66173   -1.99752    2.29746   0.0490668   0.0666008  0.400743 
H  7.41648   -1.88481    1.93091  -1.21081     0.229426  -0.983498 
H  6.57623    0.371611  -0.944976 -0.227018   -1.04873    0.820541 
H  7.67162   -0.634557   0.114808  1.24382     0.807605  -0.0226707
H  6.96739   -1.38285   -1.24961   0.157513    0.244364  -0.927078 
H  4.44161    0.903936   1.29934   0.11543    -0.508449   0.237166 
H  2.15902    1.1953     1.09859  -0.443265    0.192479   0.0695096
H -0.040003  -0.972558  -1.21551   0.0558966   0.195485   0.01973  
H  0.0771813  1.15355    0.973098  0.00060209  0.182054   0.352982 
H -1.48526    1.26095   -2.21456   0.501132    0.0150107 -0.884576 
H -3.82725    2.04243   -2.61033  -0.196534   -0.0858222 -0.0427641
H -4.54375    1.60252    1.55761  -0.410861   -0.0142609  0.340884 
H -2.26623    0.742572   1.96632  -0.126227    0.437391  -0.592349 
H  1.90485   -2.35543   -1.37328   0.184455    0.383683   0.462132 
H  4.22341   -2.84621   -0.760008 -0.0442557   0.277501  -0.360079 
36
Energy=-231.520180091 Properties=species:S:1:pos:R:3:forces:R:3
C  0.340037 -4.49411   3.30085   0.318889  -0.979037  -0.755165 
N  1.31275  -3.44097   3.41586  -1.00306   -0.308901   0.938845 
C  2.20467  -3.3714    4.52307   0.160468  -0.394671  -0.0596493
C  1.34423  -2.48315   2.48876  -0.287087   3.21561   -3.00459  
C  0.617088 -1.26378   2.57432   0.707702  -1.04826    1.44405  
C  0.673589 -0.296683  1.62832   0.951068   0.500586  -1.91034  
C  1.50046  -0.456295  0.48059   0.623886  -0.754961   0.916303 
C  1.85854   0.516611 -0.53687  -2.37489    2.31334   -1.76033  
C  0.853904  1.06313  -1.29732   0.123221  -0.79177    1.09259  
C  0.627354  2.15503  -2.25747   2.51036    0.545417  -0.367091 
C  0.821787  1.88273  -3.63475  -0.132012   1.22432    1.35754  
C  1.00116   2.91514  -4.53817  -0.4855    -0.129157   0.338746 
C  0.935591  4.22228  -4.063     0.22717   -1.40217    0.0926815
N  1.16449   5.2757   -4.9708   -0.873061   2.24582   -0.787724 
O  0.217557  5.72944  -5.62422   1.01029   -1.02342    0.662665 
O  2.26697   5.78098  -4.9615    0.157734  -0.202328  -0.122882 
C  0.808968  4.47347  -2.70364  -0.299816   1.21778   -0.684827 
C  0.630807  3.49345  -1.78755  -0.594693  -1.75247    0.354011 
C  2.21433  -1.65647   0.379917  0.3345     0.667904  -0.967309 
C  2.10553  -2.63463   1.30863  -0.732476  -1.48583    1.09941  
H -0.161821 -4.62863   4.22521  -0.934413   0.0434724  0.912973 
H  0.960683 -5.38151   3.18321  -0.230406  -0.841094  -0.345757 
H -0.422628 -4.49823   2.45349   1.27699    0.717544   1.01706  
H  2.04473  -2.61669   5.34274  -0.192271  -0.519441  -0.806442 
H  2.14248  -4.3779    4.86947   0.230519  -0.621826   1.24487  
H  3.20839  -3.28237   4.10713   0.299758   0.476688   0.216686 
H  0.130065 -0.986005  3.51008  -0.163984  -0.478927  -0.225937 
H  0.11988   0.595422  1.82652  -0.120235   0.517882  -0.348169 
H  2.88259   0.847309 -0.687947 -0.184276  -0.19323    0.249603 
H -0.119645  0.629907 -1.20117  -0.598344  -0.709286   0.723961 
H  0.869225  0.867666 -3.90396   0.132907  -0.882023  -0.482885 
H  1.21382   2.69929  -5.57088  -0.119248   0.075671  -0.12472  
H  0.838824  5.49397  -2.38847  -0.0386239  0.511086   0.151839 
H  0.406398  3.71334  -0.734366  0.462827  -0.167718  -0.604699 
H  2.89648  -1.80908  -0.473767 -0.483491   0.149059   0.404718 
H  2.51958  -3.6236    1.12567   0.319591   0.264343   0.139957 
36
Energy=-232.010571504 Properties=species:S:1:pos:R:3:forces:R:3
C  6.292    -1.3276    -2.15719   0.19755   -1.48201     0.38722  
N  5.03349  -1.09558   -2.81338   2.40346    0.75921     0.39307  
C  4.97908  -1.1018    -4.23374  -0.18525    0.326816   -0.411917 
C  3.9523   -0.857527  -2.07023  -3.24702    1.04605     2.29399  
C  3.51977   0.440355  -1.68117   0.88928   -0.409458   -1.63236  
C  2.41015   0.662262  -0.93763  -1.4619    -1.01019     0.883158 
C  1.59506  -0.425232  -0.513995  0.56625   -0.128731   -0.846789 
C  0.314826 -0.352505   0.149156 -1.05086    1.99351     2.32276  
C  0.121644  0.546644   1.16918   1.04226   -0.382542   -0.811871 
C -0.957354  1.00651    2.04106  -1.70708   -1.25351    -0.858777 
C -1.57303   0.0227763  2.85473  -0.423736   1.60111    -0.639739 
C -2.78469   0.277316   3.4722    0.5428    -0.00100098 -0.0836936
C -3.35184   1.53864    3.31059   0.415232  -0.748182   -0.117579 
N -4.5908    1.81003    3.92694  -1.31188    1.56384    -0.491869 
O -4.87021   2.98842    4.17758   0.543127  -1.06423    -0.0330122
O -5.38726   0.901757   4.03451   0.114524  -0.325431    0.421811 
C -2.77137   2.46968    2.46018  -0.622462   0.790913    0.737361 
C -1.58783   2.2609     1.83806   1.74804   -0.811473   -0.0296921
C  2.01517  -1.70889   -0.882628 -1.16344   -0.184453    0.627099 
C  3.15534  -1.91631   -1.5813    1.88262   -0.14506    -0.437232 
H  7.01438  -0.625324  -2.48792   0.810361   1.05253    -0.0643255
H  6.60969  -2.28084   -2.57781   0.58862   -0.572027    0.290363 
H  6.34885  -1.4212    -1.02243  -0.757252   0.349327   -1.53237  
H  5.89068  -0.771415  -4.80545  -0.779093  -0.264992    0.885273 
H  4.70435  -2.11111   -4.44042   0.174866  -1.123      -1.25898  
H  4.10842  -0.512434  -4.52181   0.163201   0.374596   -0.239529 
H  3.97233   1.32286   -2.13547   0.349602  -0.337482    0.252591 
H  2.16067   1.68394   -0.748775 -0.434301   0.265727    0.344882 
H -0.499149 -1.00993   -0.144262  0.256729   0.114136   -0.0953464
H  0.978244  1.09254    1.50527   0.971849   0.400678   -0.417599 
H -1.08158  -0.904744   2.91192   0.273706  -0.938459    0.201164 
H -3.27825  -0.496358   4.03447  -0.0874362  0.0826922   0.204364 
H -3.28929   3.3932     2.31697  -0.254746   0.458623    0.01365  
H -1.07989   3.0528     1.26989  -0.456901  -0.61315     0.0660046
H  1.39539  -2.57951   -0.608258  0.33297    0.550104   -0.0313649
H  3.55958  -2.91894   -1.70086  -0.32369    0.0655231  -0.290703 
36
Energy=-232.725732365 Properties=species:S:1:pos:R:3:forces:R:3
C  3.51216  -2.1795     4.72131   -0.404112    0.00172578  1.5096   
N  2.25184  -2.41383    4.07179    2.20582    -1.06172     1.45834  
C  1.38222  -3.41797    4.57784   -0.514167   -0.381457   -0.207093 
C  1.9243   -1.67212    3.01325   -0.816182    2.14664    -3.29656  
C  2.18193  -2.04539    1.6652    -0.428022   -1.28786     1.32626  
C  1.82839  -1.28426    0.602621  -0.78452     1.48197    -0.23588  
C  1.14879  -0.0480955  0.793696   0.00640514 -0.621337    0.308035 
C  0.621801  0.778021  -0.258987   0.615738    0.00328562 -1.83727  
C  1.17068   0.784887  -1.51793   -0.749949    0.126943    1.45779  
C  0.737647  1.51676   -2.67841   -0.0578911   0.0537968  -0.240129 
C -0.630629  1.79669   -2.91986    1.45221     0.124885   -0.700935 
C -1.02689   2.41256   -4.09369    0.200736   -0.281552    0.62748  
C -0.041509  2.79082   -5.0018    -0.464702   -0.333292    0.433003 
N -0.424975  3.41574   -6.20641    1.11609    -0.140601   -1.59657  
O  0.457135  3.96473   -6.87723   -0.730379   -0.190172    0.774575 
O -1.55742   3.25001   -6.60763   -0.39461     0.298753    0.200778 
C  1.28709   2.45349   -4.78265    0.327149    0.744018   -0.775777 
C  1.71639   1.85214   -3.64888   -0.288728   -0.315882    1.31632  
C  0.89752   0.335222   2.11661   -0.593479    1.03068    -0.703491 
C  1.30453  -0.412363   3.16856    1.15707    -0.737201    1.26754  
H  4.32109  -2.35412    4.05833    0.912358    0.201443   -0.857242 
H  3.57509  -2.97601    5.46166    0.200873    0.146224    0.358499 
H  3.67897  -1.1933     5.26837   -0.550261   -0.828512   -0.748542 
H  1.8353   -4.36487    4.9842    -0.17187     1.03945    -0.507823 
H  0.827217 -2.87733    5.31035   -0.884068   -0.367667    1.42521  
H  0.660558 -3.64186    3.79206    0.0876128  -0.432779   -0.117757 
H  2.50952  -3.06023    1.43546    0.3176      0.265592    0.354478 
H  2.03243  -1.69232   -0.3636    -0.0420311   0.192332   -0.521647 
H -0.209647  1.44105   -0.0354952  0.175126   -0.164334    0.0660408
H  2.05831   0.205871  -1.66484    0.358263   -0.200946   -0.0394138
H -1.30739   1.46614   -2.18651   -0.819458   -0.192203    0.543865 
H -2.07258   2.56244   -4.29953   -0.0287514   0.211896   -0.0790104
H  1.98944   2.70379   -5.54797    0.301726    0.227992   -0.377695 
H  2.78438   1.70545   -3.4349    -0.692102   -0.15089    -0.248965 
H  0.340798  1.26752    2.31224    0.385207   -0.466499   -0.210091 
H  1.26438  -0.0163734  4.18076   -0.404699   -0.142711   -0.125926 
36
Energy=-231.586462778 Properties=species:S:1:pos:R:3:forces:R:3
C  1.76309   5.66724   1.68367   0.688214   0.84228    -0.445994 
N  2.44403   4.40297   1.70022   0.984516   0.969535    0.615631 
C  3.72952   4.28322   2.30312   0.482768   0.679453    0.800153 
C  1.88666   3.3031    1.19273  -2.29717   -3.06613    -1.76095  
C  2.08671   2.84757  -0.139717  1.29647    1.21949     0.971036 
C  1.52262   1.71945  -0.632179 -0.665641  -0.77762     0.921127 
C  0.693024  0.907527  0.191852  2.56824    0.597886   -0.984409 
C  0.406181 -0.394602 -0.398578 -1.12674   -2.00243    -0.0724385
C  1.15848  -1.49896  -0.715878  0.707451   0.622718    1.51005  
C  0.851885 -2.93052  -0.918333 -1.58921    1.64166    -1.46852  
C  1.76673  -3.98501  -1.16316  -1.41416    1.00021    -0.0129825
C  1.33549  -5.17672  -1.71817   0.096128   0.52232     0.542462 
C -0.023851 -5.32484  -1.98077   0.869682   0.375861   -0.495313 
N -0.490349 -6.49483  -2.61095   0.300767  -1.58584     0.342324 
O  0.270929 -7.46529  -2.70128  -0.442274   1.02872    -0.052269 
O -1.65657  -6.53311  -2.94163  -0.28537   -0.00624643 -0.332639 
C -0.898062 -4.26241  -1.79636  -0.975956  -0.574342    0.0061553
C -0.517536 -3.08141  -1.25617   0.526073  -0.120791    0.886727 
C  0.480634  1.35004   1.50305  -1.16248   -1.97292    -0.527552 
C  1.00966   2.50754   1.9629    0.289924   1.90909     0.0162822
H  0.777324  5.52917   2.04921  -1.05294    0.0312123   0.724686 
H  1.64211   5.92868   0.633181  0.0174626  0.506612   -0.356933 
H  2.23637   6.56409   2.20459  -0.218696  -1.59909    -0.449134 
H  4.33999   3.34012   2.23317  -1.18636    0.91264    -0.290224 
H  4.2192    5.12607   1.87101   1.60189    0.441706   -0.249244 
H  3.56619   4.56073   3.3446    0.521922  -0.402951    0.692828 
H  2.86333   3.30005  -0.757876 -0.372447   0.384766    0.190679 
H  1.78519   1.45441  -1.63345  -0.199529  -0.434254   -0.336297 
H -0.667647 -0.414697 -0.563952 -0.276937  -0.633736    0.140705 
H  2.2216   -1.39915  -0.648525  0.738658   0.505574    0.333622 
H  2.77524  -3.78295  -0.945991  1.06655   -0.038293    0.109413 
H  2.04546  -5.9479   -1.96217  -0.0765477 -0.16962     0.0634728
H -1.91648  -4.40948  -2.08419  -0.492927  -0.160651   -0.150436 
H -1.24295  -2.29649  -1.00008   0.518741  -0.526175   -0.461472 
H -0.125265  0.734196  2.18936   0.27549    0.252869   -0.471398 
H  0.689904  2.92556   2.91473   0.284431  -0.373512    0.0508487
36
Energy=-232.09307713 Properties=species:S:1:pos:R:3:forces:R:3
C -1.91394   -3.97506   -2.996      -1.14586     0.225432  -0.240636 
N -1.20103   -3.82813   -1.75788    -2.22746    -3.14487   -1.54716  
C -0.969301  -5.0229    -1.02392     0.00213165 -0.273295   1.04966  
C -0.755097  -2.64301   -1.34007     1.00137     3.44126    1.01748  
C -1.47829   -1.7769    -0.474178   -0.283774   -1.8476    -0.0548675
C -1.00166   -0.58279   -0.049549    1.31976     0.815718  -0.322233 
C  0.289272  -0.1364    -0.450421    0.916842   -0.595628   2.37996  
C  0.971974   0.853077   0.452367    0.131584    0.972088  -1.32729  
C  2.30675    1.07661    0.68615    -0.775406   -1.31442   -0.202794 
C  3.0573     2.17662    1.24927    -1.1265      0.730038   0.046885 
C  2.32352    3.16308    1.95448     1.62113     0.164061  -0.620974 
C  2.932      4.3377     2.35972    -0.292487   -0.582916   0.0516647
C  4.29028    4.4976     2.09855    -0.547267   -0.131557  -0.0692192
N  4.94888    5.68002    2.49414     0.748882    1.16135   -1.23587  
O  5.97265    5.986      1.87145    -0.539523   -0.412712   0.737842 
O  4.41832    6.41409    3.30069    -0.0541418  -0.16834    0.36585  
C  4.9812     3.55334    1.35154     0.810479    0.379184   0.238403 
C  4.42413    2.39187    0.936771   -1.15995    -1.3645     0.223143 
C  1.0076    -0.975774  -1.31043     1.04179     1.35057    0.246598 
C  0.4945    -2.14166   -1.76713    -1.16116    -1.07367   -1.16624  
H -1.26502   -3.70674   -3.79054     0.703334   -0.0331246 -1.27123  
H -2.68625   -3.20694   -2.98873    -0.574253    0.0604104 -0.235333 
H -2.42216   -4.96542   -3.24214     0.976798    1.13963    0.877776 
H -1.46813   -5.96818   -1.37696     0.47297     1.33671    0.146958 
H  0.0945511 -5.09413   -1.01717     1.17119    -1.12858    0.135477 
H -1.23974   -4.80684    0.00978715 -0.341241   -0.486595   0.437914 
H -2.37412   -2.13884    0.0322751  -0.0253702  -0.0305418 -0.549156 
H -1.6165    -0.0422868  0.637156    0.0445619   0.517432   0.278994 
H  0.246105   1.61014    0.736668    0.163539    0.144912   0.219999 
H  2.97617    0.262948   0.500272    0.222252   -0.568347  -0.741536 
H  1.30112    2.96526    2.09815    -0.901018    0.0660842  0.307142 
H  2.35344    5.11006    2.83621     0.127534    0.0952088  0.19606  
H  6.00254    3.76371    1.11866     0.497618    0.108533  -0.022615 
H  5.01595    1.59988    0.456754   -0.424319    0.575474   0.0550601
H  2.0275    -0.688468  -1.6181     -0.610551   -0.0487397  0.20807  
H  0.984349  -2.68814   -2.56986     0.216515   -0.078636   0.386212 
36
Energy=-231.34249963 Properties=species:S:1:pos:R:3:forces:R:3
C -2.00063  -4.75025    1.432       -0.260475  -0.742475   -0.932737  
N -2.02452  -3.31425    1.42338     -3.01807   -2.88393     0.76393   
C -3.1766   -2.70446    1.98973     -0.587018   0.843999   -0.215773  
C -1.00788  -2.59748    0.943179     3.00417    1.83293    -1.5574    
C -0.923636 -2.12776   -0.396673    -1.75061   -0.51737     0.912406  
C  0.111194 -1.38856   -0.861527     1.08285    0.277374    0.90179   
C  1.18398  -1.02498    0.000684561 -2.57949    1.0304     -0.714353  
C  2.00575   0.0621551 -0.555255     1.79912    1.17139     0.213562  
C  1.9751    1.43446   -0.509654    -0.441069  -2.14255     1.88264   
C  3.07033   2.39438   -0.672221    -0.016821  -0.269546   -1.98277   
C  3.43694   3.50277    0.131465    -0.536764  -1.28977    -1.46065   
C  4.32902   4.44964   -0.33953     -0.0231823 -0.647176    0.00845128
C  4.8893    4.25462   -1.5992      -0.976147  -0.0122521   0.975773  
N  5.75744   5.24164   -2.107        2.23228    0.33627    -0.80961   
O  6.9181    5.30502   -1.68471     -1.51256   -0.076602    0.0265807 
O  5.35419   5.90137   -3.04136     -0.204275   0.168582    0.0235904 
C  4.47349   3.20046   -2.40097      1.08192    0.534039   -0.791953  
C  3.6043    2.25302   -1.97878      0.0171044 -0.443517    1.17381   
C  1.11752  -1.48912    1.31989      1.84786    1.31029    -0.482234  
C  0.101906 -2.27106    1.75377     -1.20176   -1.66994     0.0492908 
H -1.2023   -5.06889    2.05292      0.752967  -0.725825    1.0071    
H -1.71384  -5.05016    0.424864    -0.110882  -0.495748   -0.381125  
H -2.94405  -5.32993    1.70336      1.03743    1.36541    -0.241847  
H -4.0261   -3.36969    2.31039      1.24184    0.523508   -0.475042  
H -2.77241  -2.13283    2.79395     -0.447542   0.625131    1.43226   
H -3.51843  -1.96362    1.26676     -0.732765   0.1413     -0.140288  
H -1.79459  -2.19099   -1.05046      0.143353  -0.494986    0.203251  
H  0.039511 -1.0535    -1.87362      0.36449    0.309335   -0.333238  
H  2.85249  -0.437834  -1.01775      0.655581   0.463814    0.00703394
H  1.07483   1.88941   -0.152919    -0.486048   0.106977    0.588225  
H  2.95696   3.57778    1.0637      -0.337994   0.289253    0.955314  
H  4.55222   5.32248    0.249227     0.178903  -0.0113734   0.0537814 
H  4.88269   3.14246   -3.38628      0.260436  -0.00735564 -0.494804  
H  3.38162   1.35793   -2.57639     -0.0440004  0.760234    0.277461  
H  1.9079   -1.20152    2.03402     -0.347644  -0.109698   -0.489299  
H  0.157058 -2.76936    2.71898     -0.0851788  0.449886    0.0468822 
36
Energy=-231.52116375 Properties=species:S:1:pos:R:3:forces:R:3
C  0.929842  -3.06337   -4.80146  -0.682239    0.300047   0.7619   
N  2.04475   -2.43754   -4.14383  -0.386198   -0.757271  -1.8827   
C  3.34472   -2.48456   -4.72476   0.152847   -0.699082  -0.904545 
C  1.89024   -1.78648   -2.99049  -0.908461    1.81538    3.85832  
C  2.02214   -2.38878   -1.70878   0.790725   -0.532285  -1.73651  
C  1.87534   -1.70675   -0.548321 -0.302247    2.13239    0.85405  
C  1.59002   -0.312157  -0.561183  1.07693    -0.0293141 -1.13164  
C  1.6799     0.69094    0.508533 -2.24677    -0.0846089  2.87281  
C  0.564675   0.884121   1.28648   0.429867   -0.603511  -1.34746  
C  0.201382   1.57549    2.51918   1.91373     0.988353   0.630197 
C  0.53387    2.95156    2.58784  -0.412893   -1.42273    1.17394  
C  0.507233   3.62291    3.79729  -0.180704   -0.156696  -0.0971919
C  0.0985302  2.92171    4.92865   0.538438   -0.453958  -0.899137 
N  0.0894049  3.53049    6.19908   1.10629     1.80031    1.2916   
O  1.17789    3.91076    6.6464   -1.00466    -0.582316  -0.531053 
O -0.968879   3.75777    6.74612  -0.00864658 -0.474737  -0.120959 
C -0.162146   1.56002    4.85901  -0.617606    0.364522   0.950384 
C -0.147809   0.866398   3.69709  -0.235584   -0.107933  -2.0985   
C  1.44849    0.29078   -1.81681  -0.222023    0.85649    0.837653 
C  1.54643   -0.416654  -2.9662   -0.415221   -1.31455   -1.4923   
H  1.09102   -3.00536   -5.84791   0.175313   -0.301634  -1.09263  
H  0.0953757 -2.39129   -4.60525  -0.540121   -0.190281   0.092679 
H  0.58862   -4.11678   -4.5302    0.87476     0.949473   0.080185 
H  4.04661   -1.60546   -4.68536  -1.15955    -0.634153   0.281311 
H  3.7516    -3.35954   -4.27115   1.66029    -0.617869   0.298336 
H  3.14601   -2.77364   -5.75691   0.523498    0.339812  -0.393735 
H  2.43736   -3.39368   -1.62071  -0.482936    0.0448312 -0.295597 
H  2.04512   -2.25724    0.351609 -0.04979     0.147663   0.606961 
H  2.60814    1.19034    0.772755 -0.0374333  -0.351954  -0.181443 
H -0.355216   0.470614   0.929364 -0.311268   -1.01054   -0.516703 
H  0.842232   3.39896    1.68793   0.304067    0.637417  -0.687998 
H  0.824124   4.64995    3.85287  -0.129885    0.133239   0.112262 
H -0.399593   1.05867    5.7722   -0.182547   -0.247172   0.41896  
H -0.478221  -0.180169   3.63848   0.515       0.549588   0.0593417
H  1.26366    1.3769    -1.87658   0.0322757  -0.625715   0.140883 
H  1.256      0.0244155 -3.91703   0.422756    0.138784   0.0883255
36
Energy=-233.485285497 Properties=species:S:1:pos:R:3:forces:R:3
C  1.68323   1.20838   4.67453   0.319786  -0.898702  -0.15561  
N  1.79608   1.86968   3.42095   1.44831    1.6943     0.119147 
C  2.71091   3.01031   3.28449  -0.897252  -0.271063  -0.035314 
C  1.02396   1.5338    2.35807  -0.403794  -1.01479   -1.55473  
C  1.06997   0.214273  1.83914  -0.0161742  0.647525   0.723407 
C  0.226871 -0.199133  0.857731 -0.61359   -0.636165  -0.527169 
C -0.677198  0.686361  0.249507  0.0666677 -0.0297237 -0.505252 
C -1.59069   0.317723 -0.81679  -0.462062  -0.309154   0.0270431
C -2.02892  -0.94956  -1.07116   0.0712315  0.778407   0.0982552
C -3.00933  -1.36812  -2.06719   0.501636  -0.146644   1.08647  
C -3.53442  -0.520512 -3.05212   0.336163  -0.685845   0.230967 
C -4.42422  -1.04662  -3.94602  -0.482891  -0.375769  -0.0844159
C -4.83901  -2.38084  -3.87199  -0.086708  -0.201881   0.423034 
N -5.87005  -2.82967  -4.75965  -0.0569609 -1.11032   -0.094681 
O -6.28417  -2.04809  -5.59448  -0.0622892  0.0244895  0.0295002
O -6.27966  -3.99334  -4.65321   0.509924   1.18638    0.0848274
C -4.33587  -3.23583  -2.87698  -0.596845   0.23334   -0.127093 
C -3.47424  -2.69561  -1.94929   0.517853  -0.526007  -0.25802  
C -0.595987  2.03658   0.641432 -1.1742    -0.456101  -1.20893  
C  0.221221  2.44019   1.63417   0.778093  -0.545764   1.1499   
H  0.797464  1.50596   5.19721  -0.584269   0.66542    0.636502 
H  2.57002   1.35813   5.29308  -0.130164  -0.0439242 -0.150096 
H  1.51477   0.148034  4.49308   0.361808  -0.32911    0.0687808
H  2.42163   3.55957   2.40675  -0.16871    0.309271  -0.381594 
H  2.70414   3.69758   4.11806  -0.221383   0.0203297  0.448147 
H  3.72973   2.7057    3.1146    0.51565   -0.505926   0.0976503
H  1.78791  -0.496437  2.19682   0.159652  -0.0750631  0.46197  
H  0.282253 -1.26026   0.587638 -0.13204    0.547975  -0.225886 
H -2.0058    1.17783  -1.36189   0.190945  -0.509465   0.156906 
H -1.64884  -1.72901  -0.41208  -0.135142   0.0673455 -0.292337 
H -3.18567   0.488165 -3.11166  -0.036581   0.281604  -0.115409 
H -4.89805  -0.465104 -4.70391  -0.0516192  0.451261  -0.375785 
H -4.72263  -4.25703  -2.82564   0.286677   0.402169   0.013274 
H -3.0526   -3.35857  -1.17961  -0.261801   0.499604  -0.325916 
H -1.28358   2.7517    0.163015  0.471987  -0.314286   0.235113 
H  0.188119  3.43957   1.95214   0.0380957  1.17628    0.327347 
36
Energy=-232.52879211 Properties=species:S:1:pos:R:3:forces:R:3
C -4.05333   4.87059   -0.407285   0.739889  -0.00198672 -0.104048 
N -4.32444   3.64563   -1.07638   -0.990441   0.217942   -1.6154   
C -5.44657   3.55057   -2.01942   -0.0144336 -0.0597174   1.13301  
C -3.59957   2.52373   -0.842724   1.53836   -1.30446    -0.27231  
C -2.19888   2.52687   -1.0677    -0.858036   0.397992    0.314427 
C -1.4172    1.4681    -0.731723   0.806587  -0.616435    0.303179 
C -1.97108   0.283256  -0.221102   0.025016  -0.34178    -0.366443 
C -1.21839  -0.912899   0.112889   1.37303   -0.504121    0.881409 
C  0.144085 -0.968223   0.17081    1.16174    1.3612     -1.10696  
C  1.23807  -1.92628    0.516934  -3.19188   -1.06281     0.634072 
C  2.44514  -2.29274   -0.0937467 -1.11577    0.99036     0.515875 
C  3.13994  -3.34448    0.434139   0.0751663 -0.789889    0.784867 
C  2.65678  -4.06962    1.52886   -0.664601   0.488773   -0.119747 
N  3.36588  -5.23767    1.95949    1.56072   -0.517523    0.687404 
O  2.86224  -6.32307    1.74139   -0.111195   0.449678    0.113813 
O  4.46848  -5.09531    2.50471   -1.38791    0.10213    -0.762076 
C  1.43809  -3.7255     2.13761    0.486381  -0.807484   -0.238569 
C  0.71596  -2.69515    1.57925    0.480241  -0.189446    0.924543 
C -3.37682   0.217619  -0.167378   1.02154   -1.35837     0.616121 
C -4.14974   1.27797   -0.474801   0.0221524  1.60248    -0.213651 
H -4.74794   5.03267    0.3912    -0.946296   0.344184    0.435649 
H -4.0416    5.72014   -1.09253    0.0139626  0.0236808   0.0524891
H -3.10062   4.78177    0.112424   0.309275   0.0879212  -0.283459 
H -6.30655   3.25197   -1.44751   -0.933059  -0.0742427   0.235986 
H -5.69278   4.47397   -2.52336    0.344551   0.411701    0.0832096
H -5.31668   2.78852   -2.76912    0.554963  -0.262085   -0.204052 
H -1.71415   3.36431   -1.52835   -0.0939001  0.501132    0.0812645
H -0.337227  1.60288   -0.864016  -0.442348  -0.390734    0.0130135
H -1.83195  -1.75994    0.452431   0.369739   0.233184   -0.416816 
H  0.671736 -0.0486288 -0.0788479 -0.375812   0.355523   -0.400435 
H  2.81339  -1.71079   -0.911266   0.163712   0.0357472  -0.347711 
H  4.04746  -3.71137    0.0112044  0.485555   0.109679   -0.367501 
H  1.07418  -4.34784    2.9594     0.0704054  0.375144   -0.275278 
H -0.227637 -2.398      2.05991    0.566692  -0.225087   -0.420256 
H -3.83275  -0.710204   0.212531   0.167859   0.490499   -0.320225 
H -5.18817   1.21294   -0.339164  -1.21186   -0.0727818   0.0246069
36
Energy=-232.341528235 Properties=species:S:1:pos:R:3:forces:R:3
C -5.35246   3.01129    -2.57638   0.57347    0.0343909 -0.409032 
N -5.28412   1.66452    -2.12562  -1.75674   -0.749488   0.102319 
C -6.50995   0.869073   -1.97703   0.548867   0.51392   -0.200305 
C -4.11709   1.09597    -1.73385   1.80038   -1.02881   -0.181759 
C -3.02831   1.01923    -2.64006  -0.982581   0.240243   0.452978 
C -1.8055    0.571267   -2.25411   1.5816    -0.486361   0.354523 
C -1.58185   0.082413   -0.957047 -0.320066   0.87045    1.86374  
C -0.325992 -0.26283    -0.256156  0.987589  -1.30801   -0.724423 
C  0.117903 -0.193371    1.0326   -2.36237   -0.940452  -1.22671  
C  1.21924  -0.910309    1.70581   0.743126   1.26263   -0.575327 
C  1.42813  -2.28386     1.89016  -0.388228   1.32427   -0.671298 
C  2.63469  -2.69019     2.3868    0.977706   0.278132   0.757419 
C  3.63018  -1.77331     2.74178  -0.904262   0.494896  -0.0721302
N  4.82239  -2.26414     3.3665    1.10467   -0.279223   1.35692  
O  5.7733   -2.54118     2.66058  -0.434215   0.0970187  0.082481 
O  4.83801  -2.36377     4.60063  -0.369089   0.212988  -1.67654  
C  3.42591  -0.392482    2.58117   0.393053  -0.712972   0.779875 
C  2.19507   0.0201336   2.12333   0.261644   0.0883088 -0.414821 
C -2.70742  -0.00738806 -0.115422  1.27557   -0.232418   0.508239 
C -3.91369   0.462678   -0.489841 -0.886185   0.849381  -1.16565  
H -5.66887   3.66429    -1.78911  -0.739555   0.55935    0.616235 
H -5.99318   3.11879    -3.45351   0.0448281  0.0368891  0.0165602
H -4.34345   3.35955    -2.79145   0.0957926 -0.126906  -0.403255 
H -6.35819  -0.0598729  -2.49647   0.148276  -0.65365   -0.2087   
H -6.79869   0.633937   -0.962846  0.078742   0.153927   0.487274 
H -7.34994   1.33884    -2.46012  -0.159258   0.5103    -0.120533 
H -3.14321   1.29869    -3.66825  -0.234922   0.393066  -0.177808 
H -1.00854   0.633522   -3.00444  -0.0563145 -0.212351   0.506664 
H  0.233876 -0.827664   -1.01559   0.717187   0.153361   0.601082 
H -0.550491  0.290047    1.7439    0.186467   0.305579  -0.0625698
H  0.668053 -2.97187     1.58764  -0.169829  -0.284248  -0.0570892
H  2.86418  -3.71136     2.59083  -0.138646  -0.605312  -0.0852924
H  4.21078   0.290932    2.91584  -0.384776  -0.156214  -0.271545 
H  2.02907   1.09635     1.96867  -0.0478169 -0.647611   0.120644 
H -2.55771  -0.405814    0.900404 -0.206086   0.156545  -0.628716 
H -4.70478   0.453691    0.19941  -0.978029  -0.11162    0.726546 
36
Energy=-231.757000679 Properties=species:S:1:pos:R:3:forces:R:3
C -6.23658    2.32898    1.90402    0.0121861 -0.465486  -0.0154829
N -5.05061    2.79203    1.26992   -0.193837   1.94573   -0.153532 
C -4.93304    4.18522    0.820008  -0.292978  -0.835466  -0.390383 
C -4.0078     1.9576     1.03547    1.86339   -0.922252   0.469974 
C -3.39218    1.27397    2.11538   -0.819603   0.51153   -0.691963 
C -2.42855    0.338063   1.91438    1.20357   -1.60228   -0.182895 
C -1.93467    0.0614339  0.629494   0.354115   0.706788  -2.33827  
C -0.956823  -0.888381   0.0414565  1.50877   -1.11107    2.11567  
C  0.115838  -0.672062  -0.774237   0.58741    2.84407    0.190942 
C  1.44245   -1.29884   -1.08542   -2.80616   -2.28171    0.515353 
C  2.75023   -0.86705   -1.34527   -1.61494    0.199492   0.563605 
C  3.71501   -1.81584   -1.53647    0.122382  -1.09291   -0.368588 
C  3.41674   -3.18267   -1.51438   -0.757963   0.482301  -0.11391  
N  4.4535    -4.11664   -1.83906    0.91335   -0.908652  -1.0621   
O  4.94442   -4.77248   -0.94007   -0.295996   0.261588  -0.159346 
O  4.78722   -4.23029   -3.02606   -0.586844   0.470202   1.49623  
C  2.10594   -3.62855   -1.27526    0.809395  -0.340046  -0.53576  
C  1.12558   -2.67367   -1.12713    0.635456  -0.922687   0.535411 
C -2.4194     0.867927  -0.418312   0.61499   -0.615253  -0.219958 
C -3.39494    1.77683   -0.222194  -1.2307     0.567274   0.978098 
H -7.06961    2.93833    1.61926   -0.401198   0.707862   0.091751 
H -6.14929    2.2707     2.99049   -0.139436  -0.0293939  0.134039 
H -6.49122    1.35661    1.48536    0.126926  -0.432719   0.264622 
H -5.005      4.17626   -0.252623  -0.169562   0.271943  -0.823326 
H -5.70225    4.84502    1.19445   -0.276569  -0.227597   0.337884 
H -3.97789    4.62927    1.04396    0.487786  -0.0885594  0.448885 
H -3.65901    1.48905    3.13077   -0.418124   0.0531593  0.162492 
H -2.07914   -0.195721   2.80601    0.196111   0.0734516 -0.521497 
H -1.0369    -1.81072    0.63484    0.518595  -0.143551  -0.396715 
H  0.173265   0.311253  -1.2392    -0.493179   0.496412   0.208811 
H  2.96605    0.179762  -1.33076    0.192383   0.327764  -0.0473632
H  4.72645   -1.5755    -1.77376    0.430195   0.444033  -0.0120426
H  1.90766   -4.70291   -1.31432   -0.034365   0.44149    0.11858  
H  0.0993137 -3.00715   -0.914365   0.669392   0.241857  -0.285617 
H -2.03105    0.680208  -1.43173   -0.288761   0.263078   0.598317 
H -3.78636    2.29577   -1.04588   -0.426178   0.709618  -0.911911 
36
Energy=-232.795292575 Properties=species:S:1:pos:R:3:forces:R:3
C  2.84693   3.22348     2.74641   -0.188126    0.950441     0.63047  
N  1.64716   2.55125     3.1093    -0.189294   -0.947717     1.30801  
C  1.29252   2.31105     4.51447    0.549931    0.45621     -0.581417 
C  0.849912  1.99158     2.16598   -1.54578    -0.161111    -1.2951   
C  0.269417  2.80363     1.15793    0.715473   -0.385011     0.736386 
C -0.433149  2.27033     0.125029  -0.738149   -0.573885    -1.64228  
C -0.690572  0.892099    0.0502812 -0.15646    -2.44266      0.675501 
C -1.31925  -0.0205381  -0.939486  -0.979248    2.37558     -0.958286 
C -2.0679   -1.15323    -0.800687   0.38588     1.28488      0.18244  
C -2.95671  -1.75081    -1.79271    0.689461   -0.202992     0.957325 
C -3.26038  -1.17679    -3.03469    0.326581   -0.593184     0.504417 
C -4.04566  -1.88835    -3.89759   -0.696867   -0.402871    -0.0234915
C -4.571    -3.13856    -3.55307   -0.0131804   0.142826     0.36202  
N -5.47988  -3.77855    -4.45695   -0.768941    0.361352    -0.644035 
O -5.46193  -4.99229    -4.53338    0.0630816   0.0973302    0.19365  
O -6.26262  -3.06681    -5.10036    1.05688    -0.535496     0.70052  
C -4.29104  -3.7162     -2.30321   -0.555739    0.143223    -0.46117  
C -3.53744  -2.98102    -1.41639    0.450052   -0.46877      0.0196494
C -0.267655  0.112514    1.14421   -0.336513   -0.430056    -0.502533 
C  0.452963  0.637966    2.15459    0.774691    1.14817      0.471247 
H  2.9599    3.3184      1.68596   -0.00101797 -0.508734    -0.647067 
H  3.72911   2.76093     3.19279    0.0418502   0.000585283 -0.0277915
H  2.7462    4.25685     3.07446    0.44497     0.40834      0.436212 
H  0.460306  2.95092     4.74637   -0.664627    0.333947     0.164126 
H  1.00908   1.29993     4.76849    0.0583216  -0.363929    -0.308032 
H  2.08418   2.61033     5.18031    0.558264    0.0335431    0.0371388
H  0.354146  3.87145     1.19038    0.37966     0.249083     0.105998 
H -0.765386  2.97321    -0.648015  -0.136808   -0.516633     0.152952 
H -1.33729   0.555954   -1.87573   -0.209852   -0.72998     -0.209311 
H -2.07965  -1.60081     0.192257  -0.150435   -0.131784    -0.334987 
H -2.82804  -0.233882   -3.29276    0.0134047   0.243208    -0.176037 
H -4.35371  -1.51218    -4.84663    0.0302023   0.351956    -0.475981 
H -4.76062  -4.67195    -2.05601    0.330827    0.363066    -0.0270922
H -3.28905  -3.43059    -0.443816  -0.18217     0.395927    -0.485258 
H -0.476212 -0.968544    1.11464    0.258508    0.741397     0.216545 
H  0.820654  0.00504021  2.90637    0.38517    -0.686251     0.945271 
36
Energy=-232.645546789 Properties=species:S:1:pos:R:3:forces:R:3
C -6.31733   1.57244    -1.49078   -1.08644     0.270735   0.400375  
N -5.98593   0.964299   -0.247618  -0.23076     0.0246795  1.73207   
C -6.90458   0.89533     0.897054  -0.14575     0.486171  -1.14111   
C -4.72874   0.499497   -0.0423909  1.81608    -1.56766   -0.0146527 
C -4.19863  -0.505478   -0.891837  -0.825428    0.871161   0.407958  
C -2.90573  -0.911649   -0.800506   1.3867     -0.338903  -0.00548571
C -2.05199  -0.414682    0.197252  -0.667189    0.772809  -0.797381  
C -0.614562 -0.670283    0.283979   1.84108    -0.218895   0.331268  
C  0.45859  -0.05223    -0.289698  -2.13728     0.564365   1.66245   
C  1.89565  -0.173139    0.0178108 -0.226735   -0.928731  -1.01178   
C  2.56705  -0.00593465  1.23663   -0.903355   -0.436218  -0.91121   
C  3.88586  -0.358766    1.29839    0.866048   -0.0884155 -0.457853  
C  4.57176  -0.839174    0.177477  -0.340428    0.307871  -0.408133  
N  5.98199  -1.06806     0.283771   0.876193   -0.372359  -0.86817   
O  6.4345   -1.35857     1.37472   -0.133965    0.184898  -0.0706361 
O  6.67396  -0.97916    -0.739226  -1.05085    -0.0465412  1.04946   
C  3.91573  -0.992259   -1.05556    0.742403    0.516946   0.226084  
C  2.59983  -0.595202   -1.13036    0.00571699 -0.532236  -0.12851   
C -2.63063   0.447232    1.14887    2.03781    -0.564901  -0.00845194
C -3.90547   0.870848    1.04127   -1.34878     0.0132    -1.12221   
H -6.61755   0.845301   -2.21705    0.136211   -0.686831  -0.83121   
H -5.53163   2.21821    -1.8871    -0.0110376  -0.113622   0.171704  
H -7.23163   2.1386     -1.32006    0.0351841   0.519698  -0.0162591 
H -7.7391    0.295512    0.581461  -0.614798   -0.537199  -0.0787627 
H -6.51335   0.460316    1.80531    0.579917   -0.0977736 -0.225339  
H -7.31566   1.86        1.14215   -0.0575373   0.71568    0.164351  
H -4.81143  -0.989957   -1.62548   -0.331879    0.225523  -0.297592  
H -2.5692   -1.62859    -1.55863    0.213998    0.238248   0.503437  
H -0.474525 -1.47605     1.01907    0.570754    0.164506  -0.271057  
H  0.235437  0.807376   -0.920315   0.00532339 -0.280838  -0.262317  
H  2.02115   0.335631    2.08982   -0.07343     0.125031   0.299898  
H  4.48029  -0.231544    2.17448    0.0875596   0.0635786  0.590989  
H  4.50061  -1.32493    -1.91715   -0.353231    0.054583   0.326754  
H  2.06598  -0.732449   -2.08213    0.210959    0.197923   0.590092  
H -1.98295   0.833947    1.95138   -0.389076   -0.240444  -0.36831   
H -4.27044   1.57936     1.72375   -0.483978    0.733962   0.839526  
36
Energy=-232.689199118 Properties=species:S:1:pos:R:3:forces:R:3
C -6.43163   2.60136   -0.346947  -0.613274  -0.375745   0.78349  
N -5.1856    2.86875    0.28379    0.0662888  1.85776    0.797158 
C -4.93224   4.17818    0.899045   0.145228  -0.335026  -0.989743 
C -4.17341   1.96651    0.272339   1.10196   -1.55478    0.74094  
C -4.35969   0.686954   0.855932  -0.203326   0.935306  -0.563824 
C -3.41904  -0.288098   0.759247   1.07293   -1.5468    -0.248247 
C -2.17824  -0.0488709  0.147244   1.9189     1.30969   -0.99459  
C -0.99443  -0.872115  -0.211683  -0.881189  -1.78224    1.57783  
C  0.338907 -0.589862  -0.284474  -1.37585    0.250722  -0.155855 
C  1.46788  -1.51158   -0.382974  -0.518413   0.457596   0.638839 
C  1.3957   -2.77976   -0.975235   0.237992   0.829094   0.202756 
C  2.518    -3.55943   -0.965049   0.685955  -0.296453   0.485865 
C  3.70237  -3.13539   -0.352556  -0.333602   0.232533   0.2533   
N  4.80465  -4.04748   -0.276876   0.20175   -1.11989    0.268386 
O  5.92593  -3.61833   -0.471465  -0.211086   0.138689   0.103071 
O  4.56731  -5.22841    0.0100284 -0.0415159  1.36164   -0.47322  
C  3.78199  -1.87469    0.262654   0.201425  -0.744083   0.012725 
C  2.6396   -1.10728    0.292222   0.229968   0.629966  -0.536517 
C -1.92697   1.27218   -0.271074   0.58392   -0.491328  -0.148176 
C -2.87075   2.23157   -0.199683  -1.49324    0.375592   0.206432 
H -6.31778   2.02038   -1.23904    0.346263  -0.026447  -0.861404 
H -6.9876    3.51905   -0.547425   0.152505  -0.172934   0.0394254
H -7.00163   1.94006    0.303755  -0.735228   0.0502684  0.290113 
H -4.36309   4.75177    0.18992    0.34212    0.763562  -0.435552 
H -5.82167   4.74278    1.13854   -0.418428  -0.282228  -0.0564688
H -4.32411   4.12602    1.78623    0.110624  -0.488853   0.426406 
H -5.24771   0.45488    1.40914   -0.432478   0.100301  -0.117404 
H -3.69441  -1.26801    1.16662    0.476027   0.247299  -0.140713 
H -1.34723  -1.9104    -0.129644   0.763014  -0.10361   -0.350199 
H  0.607581  0.465167  -0.250904   0.200757  -0.259394   0.189355 
H  0.492054 -3.07651   -1.46306   -0.21138   -0.181156  -0.132898 
H  2.54072  -4.54919   -1.3612    -0.19418   -0.44778   -0.346914 
H  4.71078  -1.60271    0.77104   -0.42682    0.0375927 -0.247255 
H  2.69328  -0.107766   0.748076  -0.191243  -0.607767  -0.161817 
H -0.9521    1.48596   -0.736881  -0.763568   0.0720603  0.301332 
H -2.67008   3.1801    -0.600924   0.2072     1.16683   -0.35663  
36
Energy=-232.148179822 Properties=species:S:1:pos:R:3:forces:R:3
C -6.69407   -1.90499   -0.196936  -0.653173  -0.384069    0.960862  
N -5.92554   -1.08762    0.677762  -0.32709    0.263525    1.51525   
C -6.51715   -0.436124   1.85394   -0.209599   0.214203   -1.24666   
C -4.62572   -0.81914    0.400139   2.33794   -0.206698    0.00130345
C -3.68871   -1.88013    0.305969  -1.10544    0.680711   -0.0637822 
C -2.40645   -1.67016   -0.0897737  1.88496    0.267734   -0.740819  
C -1.92246   -0.377087  -0.344927  -0.694681   1.81496     0.90937   
C -0.617478   0.196206  -0.738343   2.39075   -1.85405     0.0344984 
C  0.359823   0.673755   0.0860237 -1.37435   -2.31196     0.524043  
C  1.83754    0.740852  -0.0376555 -0.71739    1.72644    -1.37792   
C  2.85306   -0.207125   0.147556  -1.33952    0.550631   -0.306613  
C  4.12308    0.128572  -0.22918    0.602834   0.770609    0.0224588 
C  4.42574    1.39088   -0.751345  -0.46098    0.301961    0.231061  
N  5.79678    1.72161   -1.00295    0.491439   0.736301   -1.06354   
O  6.65302    1.02539   -0.491637  -0.168319   0.0761187  -0.00821644
O  6.05113    2.68202   -1.74197   -0.542339  -0.997721    0.931385  
C  3.42061    2.35754   -0.923107   0.837269   0.0425713   0.321364  
C  2.14982    2.03647   -0.502559   0.220445   0.134551   -0.667755  
C -2.80311    0.688824  -0.0773802  1.12415    0.12508    -0.457407  
C -4.08294    0.478134   0.288558  -1.38799   -1.16383     0.0501272 
H -6.10116   -2.64953   -0.68728    0.639046  -0.0601302  -0.538251  
H -7.26636   -1.32271   -0.92141   -0.0833705  0.0265352  -0.10367   
H -7.3575    -2.49666    0.431885  -0.600928   0.0230729  -0.0302548 
H -7.09185    0.39457    1.48588   -0.7149     0.687407   -0.0104505 
H -7.17991   -1.06141    2.43446   -0.0637099 -0.565066   -0.0974622 
H -5.78948   -0.0120755  2.525      0.60885   -0.210493   -0.00427141
H -3.96187   -2.8842     0.562272  -0.384593  -0.233448   -0.11888   
H -1.78618   -2.56543   -0.21535    0.106777   0.561947    0.0523383 
H -0.387823  -0.100773  -1.77192    0.391246   0.340966    0.28566   
H  0.0726571  0.838829   1.12366   -0.230566   0.00230098  0.0236046 
H  2.59977   -1.17599    0.521382   0.0184579 -0.327384    0.110286  
H  4.95951   -0.518276  -0.0911935  0.247132  -0.53296     0.0769362 
H  3.7085     3.34663   -1.28901   -0.216904  -0.409004    0.0651489 
H  1.34764    2.77361   -0.653678   0.421723  -0.471232    0.224026  
H -2.43723    1.71273   -0.252894  -0.258041  -0.543894    0.240788  
H -4.72832    1.2986     0.394766  -0.789141   0.924304    0.25544   
36
Energy=-232.722088975 Properties=species:S:1:pos:R:3:forces:R:3
C  4.08927   1.0553     2.1163     0.46794    0.490474   0.848613  
N  2.78543   1.0753     2.68573    0.0512263  0.355346   1.71567   
C  2.55492   1.37738    4.10451    0.226011  -0.115966  -0.821623  
C  1.7177    0.693107   1.94237   -1.84267    0.147376  -1.37633   
C  1.39979   1.39182    0.74936    0.760393  -0.493047   0.979991  
C  0.417216  0.969328  -0.0878599 -1.32349   -0.518147  -1.12352   
C -0.389469 -0.135021   0.23002   -0.292102   0.0272857  1.40364   
C -1.56042  -0.733158  -0.426346  -0.601751   0.973561  -2.12522   
C -2.73795  -0.0812028 -0.652448   1.36634   -0.532807   0.257202  
C -3.83066  -0.485406  -1.53082    0.268953   0.60918    0.23899   
C -3.96238  -1.77172   -2.07147   -0.151898   0.870537   0.540091  
C -5.03954  -2.02542   -2.87329   -0.723787   0.337922  -0.759386  
C -5.97327  -1.03159   -3.18659    0.626154   0.547781   0.447452  
N -7.0079   -1.32302   -4.13376   -1.82765   -0.642951  -0.143823  
O -6.70899  -1.34597   -5.3125     0.130473   0.0692668  0.477111  
O -8.14787  -1.56473   -3.71506    1.55269    0.480745  -0.287931  
C -5.84172   0.26751   -2.66772   -0.196685  -0.548405  -0.790649  
C -4.73347   0.536048  -1.89668   -0.216511   0.0528454  0.764625  
C -0.189897 -0.716382   1.4971    -0.85997   -0.650259  -1.10441   
C  0.802959 -0.314119   2.31482    1.5595     0.866723   0.0794419 
H  4.16903   1.70746    1.27093   -0.138947   0.17227   -0.929565  
H  4.4357    0.0504726  1.86781    0.0380976 -0.0524022 -0.0227729 
H  4.7494    1.52069    2.84656    0.320098  -0.319346   0.16388   
H  1.6984    2.02435    4.16452   -0.597381   0.272707   0.00284216
H  2.36664   0.524716   4.74071    0.0413336 -0.54932    0.0677378 
H  3.37141   1.93507    4.53109    0.532513   0.0700973 -0.0623953 
H  1.91795   2.29016    0.47923    0.4765     0.0738156  0.00756646
H  0.308297  1.5263    -1.02591   -0.336888  -0.379995   0.304502  
H -1.31213  -1.65447   -0.972942  -0.384937   0.187146   0.414327  
H -2.85654   0.879964  -0.153959  -0.035724  -0.164475  -0.170371  
H -3.25583  -2.5263    -1.79942    0.10934   -0.279064  -0.0310866 
H -5.19739  -2.96442   -3.35333    0.109836  -0.614073  -0.0445628 
H -6.5663    1.02572   -2.97625    0.351575  -0.222087   0.296228  
H -4.62995   1.54144   -1.46289    0.10115   -0.582572  -0.28871   
H -0.825009 -1.57243    1.77435    0.290004   0.544399  -0.0369493 
H  0.969915 -0.830961   3.21258    0.150269  -0.484565   1.10938   
36
Energy=-232.72065318 Properties=species:S:1:pos:R:3:forces:R:3
C -6.34168   2.42223  -0.190583    0.450382   0.412064   -0.0174494
N -5.72472   1.51     -1.09004    -0.742904  -0.922642   -1.52829  
C -6.49494   0.807054 -2.12539    -0.47982    0.503532    1.19692  
C -4.40744   1.19965  -1.00544     2.23564    0.232439   -0.341582 
C -3.43127   2.22374  -1.10973    -1.01162   -0.539107    0.0824172
C -2.11072   1.97754  -0.908689    1.61015   -0.17919     0.210448 
C -1.63748   0.677424 -0.669671   -0.711816  -0.792845    1.2673   
C -0.295373  0.249991 -0.236219    1.1604     0.16621    -0.803667 
C  0.190058 -0.491925  0.801408   -1.2383     0.403719   -1.55449  
C  1.5546   -0.9825    0.973329   -0.73291    0.0406293   0.494964 
C  2.56237  -0.891334  0.00362161 -0.610747   0.197032    0.859892 
C  3.81781  -1.31466   0.338649    0.684349  -0.632991    0.587545 
C  4.09853  -1.86086   1.59585    -0.957077   0.0847572   0.0933705
N  5.40105  -2.40313   1.84478     1.85509    0.477298    0.435425 
O  5.574    -3.58818   1.63256    -0.327823   0.395496    0.0919752
O  6.29724  -1.64284   2.23471    -1.36789   -0.793121   -0.489    
C  3.09269  -1.9768    2.57003     0.717002  -0.529126   -0.484807 
C  1.8185   -1.59238   2.2186     -0.138151   0.557718    0.339989 
C -2.58548  -0.361284 -0.744968    1.56009   -0.276908    0.5659   
C -3.89892  -0.113201 -0.91702    -1.22527    1.24209    -0.0970085
H -6.99022   1.90739   0.488145   -0.928212  -0.433874    0.322848 
H -6.87536   3.2196   -0.710986   -0.0349881  0.0702497   0.0640724
H -5.57839   2.83509   0.46712     0.189965   0.301503   -0.256959 
H -7.49172   1.20605  -2.07047    -0.566266   0.24445    -0.11131  
H -6.14936   0.927609 -3.14189     0.551027   0.303641   -0.100146 
H -6.59254  -0.247731 -1.93162     0.159276  -0.588737    0.183564 
H -3.70658   3.22654  -1.36871    -0.389485   0.2585      0.184953 
H -1.44793   2.85073  -0.924676    0.0618663 -0.562245    0.0360789
H  0.358972  0.555256 -1.0656      0.538583  -0.0198661   0.646006 
H -0.545656 -0.845803  1.52244     0.265726   0.210261    0.0754574
H  2.33735  -0.445863 -0.941644    0.0742374  0.0343132  -0.294357 
H  4.63329  -1.3136   -0.348417    0.264838   0.206794   -0.529911 
H  3.34367  -2.45321   3.5214     -0.259885   0.299074   -0.321942 
H  1.02591  -1.65377   2.97869     0.362218  -0.00812545 -0.542893 
H -2.23206  -1.39117  -0.579173   -0.231246   0.551061   -0.172163 
H -4.58087  -0.909853 -0.881636   -0.786435  -0.914051   -0.0931586
36
Energy=-234.102484455 Properties=species:S:1:pos:R:3:forces:R:3
C  5.39176    3.55254    1.46485    0.53207     0.269132  -0.00227461
N  5.2252     2.1658     1.80425   -0.0387419   0.203139   0.230461  
C  6.03711    1.64307    2.86974   -0.122048   -0.0764098  0.0383906 
C  4.12557    1.49636    1.37868   -0.619291   -0.643939   0.0534904 
C  3.50054    1.79659    0.153112  -0.0656886  -0.247799  -0.0244369 
C  2.38648    1.10021   -0.268187   0.384202    0.346983  -0.104155  
C  1.84589    0.0609265  0.494684  -0.229019    0.210102  -0.381654  
C  0.659946  -0.644814   0.0995925 -0.133232   -0.152235  -0.338595  
C -0.0986481 -0.413659  -1.00035    0.28789     0.075178   0.228886  
C -1.28118   -1.12737   -1.40069   -0.020119   -0.593544   0.515173  
C -1.7423    -2.28616   -0.715221   0.262133    0.507143  -0.316557  
C -2.86873   -2.95144   -1.12504   -0.0937047   0.262853  -0.142657  
C -3.58964   -2.46567   -2.21913    0.187812    0.202166  -0.145475  
N -4.75289   -3.14872   -2.68228    0.186718   -0.352485   0.252603  
O -5.07628   -4.17792   -2.10479    0.0105926   0.336531  -0.161465  
O -5.33516   -2.68456   -3.64187   -0.203688   -0.0055435 -0.0781903 
C -3.15308   -1.32517   -2.90278   -0.0605925  -0.171794   0.0693208 
C -2.00935   -0.67659   -2.50998   -0.0393813  -0.150866   0.358319  
C  2.48823   -0.268531   1.68918    0.159207    0.312048   0.00728134
C  3.58205    0.433992   2.13861   -0.221456    0.140784  -0.483576  
H  5.82081    4.10964    2.30599    0.0756492  -0.217907  -0.0803398 
H  4.45034    4.03275    1.23817   -0.361139   -0.0423105 -0.119969  
H  6.0515     3.66636    0.596901   0.057694    0.0648294  0.0457292 
H  5.76446    2.03201    3.86089    0.0225742   0.0780306 -0.110158  
H  5.93495    0.56042    2.89229    0.170927    0.008539  -0.015589  
H  7.07188    1.88074    2.65592    0.271001    0.131669   0.0692813 
H  3.93376    2.52878   -0.51012   -0.0303793   0.127798   0.111347  
H  1.95313    1.36311   -1.22859    0.0760061  -0.064378   0.234909  
H  0.400236  -1.44797    0.77037   -0.165244   -0.108819   0.064494  
H  0.190354   0.397236  -1.66094   -0.102338   -0.07518    0.0537449 
H -1.18694   -2.65805    0.130827  -0.017663    0.0150164 -0.0160447 
H -3.22528   -3.82402   -0.609989  -0.0428463  -0.160698   0.0494299 
H -3.71849   -0.965669  -3.74241   -0.152679   -0.0114293 -0.143371  
H -1.6741     0.210469  -3.01577    0.00173331  0.0917507 -0.177456  
H  2.0806    -1.06861    2.2743    -0.0341113  -0.213201   0.269815  
H  3.99385    0.186213   3.09522    0.0671512  -0.0951533  0.189289  
36
Energy=-233.667316421 Properties=species:S:1:pos:R:3:forces:R:3
C  4.65593  -1.62944   4.26938  -0.329815     0.111003   0.366102  
N  4.47342  -2.13714   2.93706   0.194147    -0.325102   0.418193  
C  5.05194  -3.41832   2.63424  -0.00924862  -0.0609049 -0.0521491 
C  3.52266  -1.60691   2.12875  -0.669276     0.0957755 -0.754874  
C  3.16517  -0.246521  2.19472   0.0145182   -0.170886  -0.222168  
C  2.2006    0.278222  1.35937   0.0908411    0.205345  -0.140007  
C  1.55409  -0.513691  0.405834  0.154262    -0.360682  -0.0915354 
C  0.520197 -0.100835 -0.508443 -0.34565      1.53411   -0.0189559 
C  0.398537  1.16668  -0.974688  0.152402    -0.516829   0.761233  
C -0.65104   1.6968   -1.80334  -0.908111    -0.381184  -0.450854  
C -1.98832   1.21238  -1.75518   1.05953      0.0568035  0.0319548 
C -2.95433   1.71239  -2.58957   0.0061388    0.628621  -0.325097  
C -2.62346   2.73407  -3.48367   0.891748    -0.265573   0.291903  
N -3.59315   3.25721  -4.38945  -1.07414      0.395102  -0.120942  
O -4.44849   3.99977  -3.92651   0.481396    -0.420649  -0.218755  
O -3.53678   2.91109  -5.55235   0.178062     0.142631   0.245468  
C -1.31429   3.22537  -3.54202  -0.539028    -0.132792  -0.217525  
C -0.341112  2.70425  -2.72689  -0.265389    -0.165558   0.586579  
C  1.93649  -1.85239   0.307787  0.182707    -0.0670225  0.637657  
C  2.87495  -2.3991    1.1518    0.0503444    0.466311   0.135373  
H  3.71545  -1.21617   4.65235   0.000388208 -0.164511   0.00821919
H  5.37224  -0.820664  4.30172   0.469486     0.284644  -0.0438009 
H  4.99667  -2.41567   4.95295  -0.136488     0.130017  -0.201299  
H  4.3136   -4.22738   2.54339   0.110829     0.0844678  0.207146  
H  5.59525  -3.35019   1.69443   0.0692561   -0.0707396 -0.206064  
H  5.76045  -3.65651   3.41798   0.0890922   -0.18835    0.037858  
H  3.69894   0.421931  2.85192  -0.0923123   -0.0780555  0.154091  
H  1.97428   1.33705   1.44267  -0.085242    -0.192314  -0.0352215 
H -0.203491 -0.847886 -0.792407  0.0473714   -0.112292  -0.169349  
H  1.14518   1.89583  -0.677517  0.082009    -0.118831  -0.13862   
H -2.24305   0.426295 -1.06257   0.0534962    0.0118036  0.0618597 
H -3.96667   1.35488  -2.55586  -0.154691    -0.105085   0.0257704 
H -1.07669   4.0103   -4.23579   0.01775      0.13014   -0.167266  
H  0.66341   3.08569  -2.74986   0.128376     0.0762115 -0.11222   
H  1.44757  -2.46171  -0.42594  -0.0598638   -0.275     -0.168244  
H  3.0804   -3.44737   1.08116   0.145102    -0.180623  -0.11446   
36
Energy=-233.153801352 Properties=species:S:1:pos:R:3:forces:R:3
C  3.02139     2.93493    4.58023   0.358609    -0.0142917  -0.300817  
N  1.90053     2.04832    4.42593   0.190074     0.303761    0.41352   
C  0.790558    2.24667    5.31831  -0.106103     0.0547006  -0.176736  
C  1.7596      1.31699    3.29292  -0.427147    -0.534399   -0.893547  
C  2.8717      0.835861   2.57558  -0.381514    -0.371781    0.197152  
C  2.71001     0.0866511  1.42837   0.0633516   -0.156506    0.129472  
C  1.43954    -0.237762   0.943626  0.0384689    2.12796    -0.68247   
C  1.29966    -0.694704  -0.450978 -0.248563    -1.33412    -0.693707  
C  0.895761   -0.201855  -1.64795  -0.3015       1.24717     1.80189   
C  0.658247   -0.860355  -2.90837   0.0679026   -1.09611    -0.414471  
C -0.431335   -0.617021  -3.79093   0.742489     0.230066    0.978831  
C -0.585229   -1.34162   -4.94447   0.39044     -0.289766   -0.0784681 
C  0.360459   -2.3175    -5.27014   0.103687    -0.0653785   0.549297  
N  0.202899   -3.11604   -6.44154   0.496789     0.0890383  -0.44479   
O  1.19953    -3.67453   -6.87989  -0.459645     0.0751289   0.229437  
O -0.894885   -3.15794   -6.95963  -0.00281802  -0.0494577   0.0397259 
C  1.44051    -2.5676    -4.41595  -0.165055    -0.0477471  -0.350166  
C  1.57798    -1.86203   -3.24705  -0.305427     0.194865   -0.305992  
C  0.334926    0.200378   1.67563   0.337942     0.125724   -0.262096  
C  0.477083    0.972722   2.80489   0.692555    -0.226036   -0.0240554 
H  3.85391     2.6061     3.94717  -0.308288     0.245756    0.112405  
H  3.40161     2.94435    5.59197  -0.106406    -0.0609068   0.465322  
H  2.75688     3.96237    4.30465  -0.0275265    0.038235   -0.0141963 
H  0.360541    3.25679    5.26591   0.148193    -0.0401137  -0.00801407
H  0.00812243  1.53347    5.06891   0.0618502    0.0417497   0.286802  
H  1.12396     2.04342    6.32851   0.0629357    0.118694    0.364056  
H  3.86877     0.984654   2.95947  -0.000252538  0.0374415  -0.118541  
H  3.60177    -0.271533   0.922661 -0.1981       0.10673    -0.0901021 
H  1.53592    -1.74229   -0.355129  0.0361063   -0.753712   -0.869793  
H  0.671016    0.857509  -1.7164   -0.207336     0.185643    0.344117  
H -1.15853     0.138486  -3.54008   0.0139501    0.0814733   0.074596  
H -1.4025     -1.16057   -5.61758  -0.157114     0.00488426 -0.0703738 
H  2.15788    -3.32198   -4.68087   0.0743357   -0.175045   -0.138105  
H  2.41285    -2.03254   -2.59205   0.0850619   -0.118589    0.0367403 
H -0.640927   -0.0511439  1.3108   -0.330301     0.0400711  -0.0850018 
H -0.403663    1.34163    3.28891  -0.231645    -0.0151303  -0.00192026
36
Energy=-233.451900313 Properties=species:S:1:pos:R:3:forces:R:3
C  6.64192   1.60809    0.423623    0.382717    0.540199   -0.372485  
N  6.04519   0.586626  -0.392797    0.482114    0.0803983   0.0946304 
C  6.93027  -0.366239  -1.00634    -0.0193005  -0.230215    0.154788  
C  4.71538   0.34068   -0.295033   -0.877145   -0.533248   -0.0175954 
C  3.78987   1.36178   -0.00589694 -0.134049   -0.24407    -0.17379   
C  2.43907   1.09522    0.0825746   0.163582    0.17755    -0.115524  
C  1.93562  -0.191939  -0.1274      0.191704    0.211649    0.0630558 
C  0.546383 -0.540627  -0.0208087  -1.32963     0.763826    0.228211  
C -0.477418  0.340659   0.0972621   1.57326     0.116659   -0.619438  
C -1.89406   0.0904694  0.170034   -1.39735    -0.750701   -0.125345  
C -2.81003   0.247062  -0.907825    1.12147     0.140902    0.713256  
C -4.14001  -0.0493247 -0.757165   -0.286856   -0.154086    0.605042  
C -4.59671  -0.538736   0.469464    0.765198    0.329682    0.0330394 
N -5.98074  -0.829481   0.654547   -0.839734    0.170815    0.22422   
O -6.78414   0.0818479  0.508422    0.568884   -0.503191   -0.137071  
O -6.2744   -1.96133    0.98315     0.0532751   0.12595     0.0163065 
C -3.70938  -0.702776   1.53926    -0.666085   -0.0965449  -0.281528  
C -2.38369  -0.378356   1.39658     0.10002    -0.0225211  -0.663052  
C  2.84505  -1.19806   -0.456992    0.243264    0.282606    0.229744  
C  4.19764  -0.956454  -0.520701   -0.39248     0.547193    0.189666  
H  7.68978   1.76531    0.142113   -0.257134   -0.0170709  -0.192099  
H  6.65097   1.34434    1.47177    -0.155484   -0.198585    0.506749  
H  6.10411   2.55696    0.314326    0.240133   -0.149055   -0.00981374
H  7.68254  -0.773936  -0.316514   -0.130119    0.163021   -0.0235926 
H  6.33922  -1.19512   -1.38933     0.372136    0.111941   -0.155855  
H  7.42339   0.112625  -1.84329     0.34612     0.10901    -0.211721  
H  4.12115   2.38515    0.0754682  -0.0120117  -0.0540982   0.16665   
H  1.76818   1.9227     0.293448    0.112887   -0.198492    0.0119604 
H  0.342198 -1.59903   -0.0440658  -0.187636   -0.124965   -0.0791106 
H -0.242609  1.39996    0.111402    0.0943489   0.0306067  -0.116441  
H -2.45574   0.62169   -1.85475     0.116252   -0.0377143  -0.024779  
H -4.83636   0.0621013 -1.56739    -0.0818379   0.0674702  -0.146517  
H -4.07719  -1.0792     2.47569    -0.13306    -0.0735307   0.163953  
H -1.68938  -0.517023   2.20516     0.020259    0.00941903  0.161906  
H  2.46269  -2.18516   -0.624628    0.00896653 -0.335131   -0.0703248 
H  4.85778  -1.77818   -0.707937   -0.0566844  -0.255676   -0.0270947 
36
Energy=-232.995310465 Properties=species:S:1:pos:R:3:forces:R:3
C -3.84128     2.74628     1.28631    0.0309205 -0.259021   0.521238  
N -3.25344     2.05568     0.171083  -0.145038   0.168116  -0.265689  
C -3.82347     2.27848    -1.13028   -0.237908   0.22905   -0.084301  
C -2.01841     1.50787     0.285222   0.939351  -0.391623  -0.188769  
C -1.5529      0.970805    1.50082    0.0589014 -0.165904  -0.41528   
C -0.295893    0.410302    1.5974     0.671717  -0.138363   0.0967037 
C  0.556189    0.338354    0.491459   0.815052   0.646558  -1.33755   
C  2.00892     0.0686525   0.326658  -0.0631303 -1.61882    1.46123   
C  2.55429    -0.895209   -0.455845  -1.23881   -0.180371  -0.506549  
C  3.86333    -1.49983    -0.442367   0.834764   0.380726   0.346249  
C  4.19142    -2.81621    -0.872268  -0.820548   1.03658    0.17142   
C  5.47164    -3.29636    -0.773018   0.483703   0.469364   0.0257343 
C  6.47531    -2.46731    -0.265035  -0.693265   0.270735   0.255491  
N  7.80556    -2.96172    -0.121739   0.79561    0.113935   0.360706  
O  8.29027    -2.98533     1.00158   -0.373895   0.0842942 -0.599113  
O  8.3934     -3.28831    -1.13322   -0.140654  -0.202606   0.075117  
C  6.17162    -1.16855     0.158877   0.320849  -0.439208   0.122553  
C  4.88437    -0.698646    0.0863434  0.189325  -0.426759  -0.270485  
C  0.0819012   0.830238   -0.725533  -0.951646   0.206738   0.0907941 
C -1.15672     1.4186     -0.83328    0.0261554 -0.25921    0.56224   
H -3.99841     2.05283     2.12081    0.0562549  0.106034  -0.0191436 
H -4.81334     3.15722     1.05284   -0.152167   0.0294175 -0.313717  
H -3.19704     3.56466     1.62799    0.0139993 -0.0210135  0.044596  
H -3.10029     2.21564    -1.95554   -0.489946   0.136407   0.44567   
H -4.602       1.5397     -1.30684   -0.21191   -0.183218  -0.141874  
H -4.28341     3.25896    -1.12133   -0.105821   0.288798  -0.321293  
H -2.20728     0.923035    2.35707    0.0876171  0.13198    0.00771953
H  0.00680722 -0.00241377  2.55517    0.100435   0.077261  -0.151543  
H  2.60243     0.531379    1.09872    0.268392  -0.0367051  0.225958  
H  1.93537    -1.33857    -1.22903   -0.459316  -0.138725   0.216983  
H  3.41669    -3.45375    -1.26707   -0.101756   0.0231975 -0.0179072 
H  5.72764    -4.28715    -1.09954   -0.0210593 -0.173732  -0.0344265 
H  6.95487    -0.544738    0.547796   0.203039   0.0654032  0.0816807 
H  4.6423      0.302913    0.391904   0.129769   0.086667   0.0477708 
H  0.729654    0.771692   -1.57738    0.0414614  0.107165  -0.289     
H -1.44352     1.84311    -1.77328    0.139552  -0.0231496 -0.203214  
36
Energy=-232.992306477 Properties=species:S:1:pos:R:3:forces:R:3
C  3.10895   -4.16243    3.44333  -0.197593   -0.229381  -0.256033  
N  3.35146   -2.74566    3.43286   0.328343   -0.372655   0.293085  
C  4.58029   -2.27893    4.01666   0.265534   -0.314589  -0.136311  
C  2.61675   -1.93291    2.63406  -0.292611    0.893748  -0.525409  
C  1.2688    -2.20721    2.33303   0.12215     0.354175   0.256466  
C  0.533573  -1.36527    1.52425  -0.201611    0.125202   0.110036  
C  1.0911    -0.201269   0.987046  1.14296    -0.794628  -1.80821   
C  0.475029   0.46326   -0.186764 -0.798029    1.17847    0.541343  
C  0.820698   0.823301  -1.44758   1.20138    -1.35402    0.913549  
C  0.130102   1.64072   -2.41356  -0.970116    0.363029  -0.173332  
C  0.0731319  1.41961   -3.81825   0.497043   -0.118328   1.2047    
C -0.631233   2.2604    -4.64064  -0.490397    0.364849   0.240279  
C -1.32626    3.33734   -4.084     0.375834   -0.146126   0.640535  
N -2.04646    4.24946   -4.91084  -0.442772   -0.0484644 -0.784308  
O -2.87251    3.77781   -5.6806    0.44037     0.169102   0.325422  
O -1.77724    5.43095   -4.82777  -0.107711   -0.143555   0.212147  
C -1.28465    3.56775   -2.70418   0.0194473   0.23603   -0.503072  
C -0.555622   2.74274   -1.88507  -0.192398   -0.328251  -0.383996  
C  2.41374    0.0967994  1.31832   0.0274349  -0.439397  -0.0919863 
C  3.17022   -0.745911   2.09905  -0.74557    -0.124744   0.124563  
H  2.58841   -4.46657    2.52763   0.199993    0.0789906  0.00277409
H  2.46984   -4.46       4.26263  -0.186917   -0.118302   0.517523  
H  4.04545   -4.72723    3.51749  -0.113025    0.175177  -0.0427977 
H  4.5043    -1.98557    5.07314  -0.268793   -0.068554  -0.189589  
H  5.31245   -3.0797     3.94061   0.258832   -0.0225571  0.105668  
H  4.93378   -1.44057    3.42915   0.36643    -0.0178712  0.417341  
H  0.770568  -3.0445     2.79603   0.0858448  -0.0995958 -0.0936789 
H -0.506057  -1.6168     1.33665   0.163542    0.0659345 -0.160036  
H -0.449683   0.81986    0.237724 -0.919138    0.299675  -0.679658  
H  1.75388    0.444105  -1.8511    0.173404   -0.265923   0.150158  
H  0.607195   0.586386  -4.24609   0.0362258  -0.0819537  0.0482633 
H -0.68244    2.09731   -5.7011    0.0291824  -0.0470718 -0.165808  
H -1.82384    4.40075   -2.29276  -0.10289     0.200834   0.0101179 
H -0.530755   2.89887   -0.82201  -0.00396839  0.125011   0.0891592 
H  2.84332    0.991328   0.913422  0.231762    0.195811  -0.142559  
H  4.20029   -0.50593    2.26467   0.067838    0.309927  -0.0663478 
36
Energy=-233.467492159 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66718    1.44125    0.176879  -0.165005    0.20913    -0.453339   
N  6.04474    0.25223    0.691658   0.595157   -0.163178   -0.30363    
C  6.79546   -0.526896   1.63929    0.129277    0.38641     0.303282   
C  4.7108     0.0612588  0.541468  -0.88017    -0.324676    0.125669   
C  4.01483    0.533239  -0.587992  -0.169187   -0.308459    0.0848482  
C  2.6584     0.323571  -0.728332   0.492871    0.219325   -0.0803188  
C  1.9267    -0.378299   0.234125   0.193206    1.01357    -0.633575   
C  0.496966  -0.472608   0.101919  -1.15894    -0.439464   -0.343      
C -0.392054   0.343079  -0.51701    1.65497     0.570683    0.435756   
C -1.82505    0.243877  -0.635231  -1.101      -0.602623    0.454318   
C -2.76552    1.17375   -0.109732   1.0795     -0.447685   -0.346893   
C -4.1147     0.957905  -0.221506  -0.18567    -0.301119   -0.513447   
C -4.57178   -0.182749  -0.886867   0.562847   -0.249763   -0.0176781  
N -5.9678    -0.452341  -0.999591  -0.493896    0.477527    0.110493   
O -6.7158     0.503351  -1.15609    0.319187   -0.362946    0.109872   
O -6.33456   -1.6062    -0.902661   0.0774646   0.0143022  -0.173846   
C -3.66126   -1.10604   -1.41336   -0.450254    0.0989401   0.191268   
C -2.31096   -0.904057  -1.27562   -0.100256    0.438537    0.161785   
C  2.62073   -0.885313   1.33377   -0.0722856   0.129209   -0.232332   
C  3.96699   -0.660695   1.50431   -0.34618     0.290118   -0.646763   
H  6.21634    1.7188    -0.783159   0.106415    0.0405145   0.31185    
H  7.72146    1.30336   -0.0174179  0.307694   -0.274105    0.113211   
H  6.55451    2.28114    0.872173  -0.0179329   0.0326179   0.0307582  
H  7.57984   -1.15559    1.19489   -0.254007    0.200867   -0.216018   
H  7.26885    0.160982   2.33628    0.249658    0.00824959  0.289378   
H  6.10141   -1.14615    2.19408    0.480384   -0.239259    0.000831512
H  4.55199    1.00131   -1.39795   -0.0680988   0.0875326   0.0495652  
H  2.17447    0.696128  -1.62627   -0.00487772 -0.100016    0.212716   
H  0.155374  -1.38485    0.564059  -0.619554   -0.0854305   0.261289   
H -0.0187653  1.25119   -0.979007   0.230281    0.169149    0.175159   
H -2.41152    2.05512    0.400571   0.103851    0.0100468   0.0236967  
H -4.83043    1.6574     0.168667  -0.105833    0.0958145   0.105278   
H -4.02951   -1.97813   -1.92104   -0.158211   -0.147397   -0.0749365  
H -1.60205   -1.59664   -1.69138    0.0332297  -0.153884   -0.0276608  
H  2.06469   -1.42915    2.07114   -0.0860805  -0.160929    0.306602   
H  4.43656   -1.01095    2.40036   -0.178547   -0.131612    0.205812   
36
Energy=-233.128550517 Properties=species:S:1:pos:R:3:forces:R:3
C  6.87781    0.331602   0.253188  0.576016  -0.147324   0.023561  
N  5.95039   -0.254672   1.18173   0.349566   0.371849   0.173911  
C  6.36854   -0.361437   2.5534   -0.145497   0.0762557  0.0456348 
C  4.64307   -0.373157   0.842175 -1.16716   -0.0905996  0.0991971 
C  4.23775   -0.596117  -0.487799  0.0591181 -0.320251   0.36717   
C  2.90323   -0.721717  -0.814632  0.0466033 -0.16209   -0.00346134
C  1.90472   -0.649719   0.161132  0.581802   2.11992   -0.265542  
C  0.514866  -0.423317  -0.265679 -1.31477   -0.802148  -0.0398095 
C -0.353872   0.610332  -0.390732  1.7665     0.585406   0.814205  
C -1.76138    0.63456   -0.703399 -0.683435  -0.789955  -0.207855  
C -2.69368    1.64386   -0.332712  1.20332   -0.532942  -0.110194  
C -4.02139    1.53662   -0.656883 -0.177671  -0.486158  -0.273812  
C -4.45953    0.428695  -1.38713   0.54679   -0.276078   0.251299  
N -5.84066    0.266233  -1.70445  -0.399061   0.202965  -0.69098   
O -6.11573   -0.0932872 -2.84129   0.163583  -0.064203   0.573009  
O -6.66012    0.53408   -0.848849  0.141217   0.0169859 -0.0208146 
C -3.55599   -0.571629  -1.76354  -0.405026   0.2072    -0.0877966 
C -2.23243   -0.47798   -1.41356  -0.319544   0.42505   -0.00511325
C  2.30485   -0.472267   1.48641  -0.0753179  0.171647  -0.404694  
C  3.62844   -0.315924   1.82645   0.108788  -0.267358  -0.681903  
H  7.65367    0.896411   0.783275 -0.0872175 -0.235537   0.0540266 
H  6.39874    1.0355    -0.412613 -0.343673   0.126555  -0.204901  
H  7.36173   -0.440528  -0.356053  0.103262   0.0368807  0.00971083
H  6.63941    0.602887   3.00583   0.014966  -0.054265  -0.131402  
H  5.55617   -0.790904   3.13536   0.278757  -0.106163   0.0529066 
H  7.21317   -1.03765    2.60133   0.363922  -0.0810482  0.0978359 
H  4.9755    -0.747803  -1.26006   0.0468197  0.166939   0.014739  
H  2.64738   -0.907534  -1.85352  -0.0966659  0.157237   0.162262  
H  0.175884  -1.43201   -0.439124 -0.97499   -0.305432  -0.327821  
H  0.0168332  1.61516   -0.216547  0.326066   0.0432146  0.277986  
H -2.35373    2.49982    0.227905  0.10279    0.0439961  0.00220853
H -4.73003    2.29647   -0.38441  -0.0947329  0.109909   0.102374  
H -3.90962   -1.41717   -2.32381  -0.16065   -0.132494  -0.109615  
H -1.52588   -1.2307    -1.71237  -0.064575  -0.13281   -0.0504926 
H  1.5429    -0.422432   2.23849  -0.172406   0.111376   0.280568  
H  3.87555   -0.111999   2.84793  -0.0974948  0.0134654  0.213605  
36
Energy=-233.321095827 Properties=species:S:1:pos:R:3:forces:R:3
C  4.5258    3.73556    2.6801     -0.301337    0.304336    0.103059  
N  4.77137   2.33903    2.44444     0.217709    0.519581    0.688247  
C  5.778     1.71356    3.25891    -0.112925   -0.234768    0.245918  
C  3.87835   1.59835    1.74278    -0.416552   -0.810069   -0.253997  
C  3.11065   2.15121    0.699803    0.173002   -0.174795   -0.0395916 
C  2.21172   1.38109   -0.00897991  0.192859    0.447213    0.226336  
C  2.04029   0.0216359  0.268197   -0.695345    1.2124      0.0150235 
C  0.991685 -0.697053  -0.41014    -0.379032   -0.870138   -0.576076  
C -0.232497 -0.312289  -0.848443    0.315323    1.38914     0.34842   
C -1.2522   -1.03349   -1.56925     0.0441882  -0.819419   -0.181959  
C -2.41371  -0.482032  -2.17924     1.12815     0.0226143   0.801062  
C -3.31702  -1.2786    -2.83414     0.115      -0.716908   -0.156737  
C -3.07702  -2.65219   -2.92561     0.676912    0.331214    0.689009  
N -4.01118  -3.51741   -3.5684     -0.637658   -0.298664   -1.02881   
O -3.85936  -3.71267   -4.7668     -0.00851651  0.065811    0.728594  
O -4.91823  -3.97752   -2.90443     0.323861    0.103593   -0.0617092 
C -1.93797  -3.21125   -2.33509    -0.488377   -0.0397995  -0.250436  
C -1.04912  -2.41748   -1.65468    -0.346275    0.202062   -0.449355  
C  2.83064  -0.540083   1.27208    -0.0867782   0.140891   -0.182471  
C  3.71043   0.218895   2.00821    -0.368779    0.323855   -0.623848  
H  3.46173   3.90842    2.87966     0.0143728  -0.0354271   0.117454  
H  4.77015   4.34164    1.81915     0.285234    0.248624   -0.362604  
H  5.10629   4.10417    3.53374    -0.123366   -0.202514   -0.223577  
H  5.95667   2.23018    4.21242    -0.146634   -0.011712   -0.356835  
H  5.4594    0.697397   3.4802      0.399472    0.120975    0.281365  
H  6.69961   1.66322    2.69229     0.459107    0.00811505 -0.0195712 
H  3.27282   3.17202    0.391066   -0.0529755   0.0602904   0.159343  
H  1.65634   1.85478   -0.813006    0.0260032  -0.197231    0.14715   
H  1.33548  -1.70205   -0.595177   -0.265379   -0.487061   -0.0844326 
H -0.54946   0.707033  -0.653595    0.260992    0.229619    0.130381  
H -2.59604   0.578434  -2.11074     0.0617706   0.0784376   0.0153944 
H -4.19354  -0.868968  -3.30074    -0.13647     0.126719   -0.0222028 
H -1.76912  -4.26915   -2.41395    -0.0194347  -0.225039   -0.0252798 
H -0.16175  -2.8325    -1.21262    -0.0969796  -0.196917    0.0195231 
H  2.7067   -1.58337    1.48386     0.0111134  -0.314384    0.179415  
H  4.24065  -0.246241   2.81356    -0.0222577  -0.300637    0.00380071
36
Energy=-233.598364485 Properties=species:S:1:pos:R:3:forces:R:3
C  0.983313   0.832353  -5.57791   0.471079     0.43455     -0.140639 
N  0.160235   1.42655   -4.56028   0.221882     0.162261     0.272679 
C -1.06296    2.067     -4.96282   0.0333781   -0.0904984   -0.342846 
C  0.355365   1.09824   -3.25929  -0.171612    -0.168005     0.939265 
C  1.63313    0.790525  -2.75388  -0.118282     0.132043     0.329705 
C  1.81484    0.465739  -1.42533   0.173451     0.0869725   -0.507267 
C  0.743473   0.44588   -0.527499  0.624359    -0.339812    -0.118538 
C  0.924204   0.0441144  0.839091  0.255144    -0.12211      0.770529 
C  2.02119   -0.511008   1.41113   0.8102       0.137725    -0.896105 
C  2.28558   -0.891068   2.77667  -0.50405      0.0371047    0.605191 
C  3.56418   -1.03381    3.38505  -0.837957     0.109854    -1.03394  
C  3.68687   -1.39917    4.70067  -0.563349     0.0529749    0.413848 
C  2.53422   -1.60865    5.4624   -0.160168    -0.000183231 -0.935405 
N  2.64314   -2.02021    6.82374  -0.281052    -0.539259     0.886788 
O  2.45754   -3.20151    7.08337   0.124708     0.735108    -0.291759 
O  2.87276   -1.16048    7.65045   0.131905    -0.137363    -0.14666  
C  1.26853   -1.46895    4.88169   0.332891    -0.242835     0.441543 
C  1.14673   -1.13164    3.55713   0.460456     0.209505     0.308014 
C -0.517522   0.792565  -1.01501   0.195373    -0.0452693   -0.174743 
C -0.72188    1.09044   -2.34221   0.554357    -0.114327     0.116995 
H  1.45725    1.60943   -6.18906   0.0949827    0.0465726    0.0563275
H  0.416563   0.218099  -6.2633   -0.441994    -0.308775    -0.13109  
H  1.76832    0.211349  -5.13109  -0.328804     0.192798    -0.143225 
H -1.57174    2.62426   -4.1637    0.480575    -0.255874    -0.239943 
H -0.842475   2.76119   -5.77064   0.0410249    0.130528    -0.134659 
H -1.72101    1.29787   -5.34801  -0.633677    -0.101949    -0.198966 
H  2.50153    0.879719  -3.38759  -0.00792396  -0.0811465   -0.016197 
H  2.82377    0.251506  -1.08555  -0.244423     0.0422432   -0.0261313
H  0.0581463  0.263325   1.44269  -0.115608    -0.0216032    0.291662 
H  2.8804    -0.71465    0.780467  0.000768723  0.171077    -0.216994 
H  4.45272   -0.868714   2.79705   0.0131502    0.0491464   -0.0887709
H  4.64836   -1.50451    5.16782   0.184039    -0.0272648    0.0044034
H  0.392736  -1.6346     5.48122  -0.146131    -0.075479     0.160215 
H  0.180264  -1.00379    3.10471  -0.108936    -0.128751     0.0972414
H -1.34073    0.784395  -0.328776 -0.335916     0.0172182    0.113907 
H -1.72049    1.28049   -2.67797  -0.203839     0.0528238   -0.0244413
36
Energy=-233.729276623 Properties=species:S:1:pos:R:3:forces:R:3
C -2.55998   4.33829  -0.383187 -0.770903  -0.0271417   0.000613312
N -1.598     3.86273  -1.33749  -0.231886   0.837195   -0.288692   
C -1.6027    4.36111  -2.6914    0.43985    0.516417    0.357629   
C -0.744608  2.85349  -0.998282  0.466851  -0.972601   -0.11667    
C -1.23828   1.63215  -0.503871  1.02483   -0.26245     0.105461   
C -0.374914  0.584995 -0.20719  -0.848016   0.510391   -0.096939   
C  0.99554   0.684156 -0.410724  0.0111084 -0.199529    0.0488008  
C  1.93087  -0.362895 -0.112112 -0.0513448 -0.211265    0.209586   
C  1.70274  -1.49864   0.571687  0.116941  -0.00876614  0.113878   
C  2.70015  -2.48707   0.89938  -0.338305  -0.103008    0.0827876  
C  4.01706  -2.45276   0.449593  0.234172  -0.0710111  -0.0110979  
C  4.9165   -3.42748   0.825349 -0.219315   0.285758   -0.347858   
C  4.52092  -4.44687   1.67559   0.215408  -0.208927    0.14011    
N  5.46108  -5.42456   2.12267   0.385834   0.0222964  -0.0794227  
O  6.56915  -5.42485   1.6033   -0.377971  -0.0740835   0.207873   
O  5.11356  -6.1848    3.01011   0.103316   0.059004   -0.200926   
C  3.21241  -4.50907   2.13393   0.0390644 -0.0736451   0.111727   
C  2.32246  -3.55756   1.72769  -0.107693   0.284778   -0.02052    
C  1.46371   1.87943  -0.944127  0.0957816  0.431813   -0.0032992  
C  0.640659  2.93853  -1.23835  -0.241755  -0.0403988   0.207751   
H -2.12584   5.11268   0.253191 -0.018692   0.443681   -0.194209   
H -2.78533   3.53366   0.306991 -0.282588  -0.255794    0.0807473  
H -3.53002   4.70234  -0.824674  1.06678   -0.33856     0.163689   
H -1.65517   5.46296  -2.75106  -0.0920075 -0.380529    0.158348   
H -0.697673  4.04517  -3.20332   0.0824887 -0.0215847   0.0346259  
H -2.43729   3.9143   -3.20279  -0.580646   0.00848375 -0.479      
H -2.29033   1.47057  -0.40859  -0.352818   0.0810609   0.155633   
H -0.809618 -0.324415  0.152646 -0.0581635 -0.335555    0.102068   
H  2.94111  -0.19997  -0.432008  0.252259   0.261472   -0.248982   
H  0.735814 -1.70809   0.988897 -0.318945   0.0191529  -0.0202793  
H  4.34385  -1.6535   -0.192995  0.0792357 -0.00811554 -0.0682992  
H  5.90464  -3.39729   0.419812  0.443281  -0.0986467   0.0664307  
H  2.92447  -5.29346   2.80947  -0.0324086 -0.160777    0.0577642  
H  1.31421  -3.60623   2.08383  -0.360003  -0.00215004  0.0767362  
H  2.52038   1.99988  -1.06493   0.398544   0.0423671  -0.173492   
H  1.09095   3.8556   -1.58634  -0.172285   0.0506689  -0.132573   
36
Energy=-233.217379012 Properties=species:S:1:pos:R:3:forces:R:3
C  6.26783  -0.0545407  2.91554   0.499756   -0.106252   0.586537  
N  5.06085   0.725669   2.924    -0.017815   -0.270782  -0.411502  
C  4.79225   1.77997    3.87199   0.530972   -0.208371   0.0397997 
C  4.06872   0.365266   2.05931  -1.33797    -0.271311  -0.389866  
C  3.56431  -0.948262   2.05328  -0.489345    0.467302  -0.851363  
C  2.51882  -1.30377    1.21036   0.135751   -0.194389   0.100702  
C  1.91116  -0.382683   0.366709 -0.587205    1.87101   -0.286163  
C  0.787911 -0.4772    -0.550939 -0.146066   -1.93249    0.0252424 
C -0.132047  0.361497  -1.06065   0.685113    0.325206   0.31859   
C -1.21758   0.0267267 -1.95162  -0.233577   -0.22873    0.212187  
C -1.1667   -1.00756   -2.88188  -0.0264993  -0.159842  -0.0340757 
C -2.2721   -1.32958   -3.63996   0.421951    0.121891   0.00678991
C -3.4581   -0.634955  -3.46843  -0.23094    -0.239398  -0.0504623 
N -4.62758  -1.01731   -4.19375  -0.248252    0.284035  -0.274018  
O -5.67511  -0.450391  -3.91295   0.332996   -0.325639  -0.126792  
O -4.50907  -1.85583   -5.07074  -0.0921285   0.0900271  0.229705  
C -3.53504   0.405037  -2.55266  -0.135245   -0.0208818 -0.0457596 
C -2.42434   0.736807  -1.83246   0.395882    0.0664692  0.158583  
C  2.3883    0.921968   0.417763  0.901151    0.624172   0.38797   
C  3.42681   1.30563    1.23014   0.237693   -0.182843   0.0409021 
H  6.23884  -0.807622   3.70621   0.00438147 -0.539879  -0.0639759 
H  7.06738   0.610025   3.22153   0.440493    0.237588  -0.181743  
H  6.56442  -0.532459   1.93982  -0.797237    0.649005   0.878227  
H  3.76613   1.77606    4.2812    0.380234   -0.215355  -0.447244  
H  5.48143   1.68772    4.70714   0.0567141  -0.0672484  0.144151  
H  5.00047   2.71473    3.3815   -0.128616    0.833862  -0.00624175
H  3.93636  -1.6758     2.74197   0.303812   -0.21169    0.104867  
H  2.1683   -2.3138     1.25995  -0.24856    -0.383479  -0.0672573 
H  0.676697 -1.51196   -0.808534 -0.438922   -0.682254  -0.438169  
H -0.136789  1.40263   -0.79814   0.0936821   0.33992    0.318459  
H -0.258229 -1.57064   -3.00894   0.113336   -0.014619  -0.0192742 
H -2.1812   -2.09509   -4.3799   -0.210377   -0.331294  -0.23731   
H -4.46702   0.921743  -2.41495  -0.135095    0.0897008 -0.021854  
H -2.48627   1.53798   -1.12532   0.0293225   0.281116   0.247898  
H  1.97058   1.64006   -0.257144 -0.124687    0.293693  -0.0977301 
H  3.78204   2.32245    1.16123   0.0652946   0.0117491  0.250191  
36
Energy=-233.482185685 Properties=species:S:1:pos:R:3:forces:R:3
C  5.78257     1.18075   -3.2152     0.464114    0.419452    -0.056208 
N  4.40126     1.06889   -3.59431    0.300812    0.611959    -0.0443885
C  3.90375     1.49955   -4.8786     0.436062    0.0582124    0.0616813
C  3.49871     0.676309  -2.64922   -1.13907     0.049855     0.778812 
C  3.41433     1.34711   -1.41524   -0.714818   -0.754265     0.16136  
C  2.46131     0.982692  -0.472414   0.627946    0.486444    -0.441293 
C  1.53999    -0.0284119 -0.713732   0.0378218   0.230591     0.0107376
C  0.519465   -0.424633   0.215358  -0.373136    0.0331752    0.849576 
C  0.20494     0.148888   1.39081    0.184244    0.453224    -0.288299 
C -0.798218   -0.252796   2.35216    0.00467339 -0.75053      0.235383 
C -2.10008    -0.616075   2.01913    0.0502004  -0.107668    -0.0954166
C -2.96053    -1.11213    2.97508    0.0666187   0.22188     -0.205899 
C -2.52898    -1.27317    4.28136   -0.200483   -0.126413     0.0649295
N -3.39439    -1.84639    5.26226   -0.323954   -0.320985     0.0822796
O -4.34785    -2.50353    4.86649    0.34843     0.363899     0.175299 
O -3.11758    -1.66792    6.43606   -0.0908352  -0.0575997   -0.240233 
C -1.23823    -0.913021   4.64247   -0.156505    0.0271766    0.171266 
C -0.406564   -0.391198   3.6946     0.169301    0.224042    -0.363088 
C  1.60468    -0.650176  -1.95535    0.216228   -0.345234    -0.140256 
C  2.54018    -0.323269  -2.90594    0.331915    0.173281     0.139901 
H  6.34816     1.63632   -4.03111   -0.102789    0.341025     0.188055 
H  6.19163     0.179578  -3.14537    0.204897   -0.443875     0.367657 
H  6.00198     1.71637   -2.24908   -0.418184   -0.331743    -0.918167 
H  3.01317     2.15126   -4.82824    0.286699   -0.357465     0.247281 
H  4.687       2.04949   -5.39345    0.0613918   0.106909    -0.035983 
H  3.69419     0.616392  -5.45637   -0.411112   -0.309873    -0.617325 
H  4.04124     2.18798   -1.21047    0.353503    0.144987     0.0592834
H  2.43619     1.53815    0.44209   -0.0567541   0.114735     0.336405 
H -0.00527597 -1.32852   -0.0236064 -0.293021   -0.290388    -0.296361 
H  0.730661    1.01736    1.74048    0.438153    0.28036     -0.0713271
H -2.44122    -0.517766   1.00302    0.00170169  0.0519194   -0.117656 
H -3.96764    -1.33224    2.6939    -0.375833   -0.248725     0.0729716
H -0.910066   -1.06264    5.65462    0.0180634   0.000551998  0.171044 
H  0.589161   -0.11581    3.97471    0.358561    0.0967412    0.0364026
H  0.938286   -1.46528   -2.14817   -0.343759   -0.24329     -0.159178 
H  2.56621    -0.899592  -3.8181     0.038917    0.197634    -0.119247 
36
Energy=-233.439785675 Properties=species:S:1:pos:R:3:forces:R:3
C  4.35153  -1.98983   -4.29008   -0.034643    0.103928   -0.546896 
N  3.5137   -2.70626   -3.36904    0.243151   -0.237203   -0.690902 
C  3.1904   -4.10169   -3.54405    0.249157    0.160437   -0.353172 
C  2.87998  -2.01373   -2.37872   -1.09649     0.443825    0.766779 
C  2.08432  -0.893701  -2.6825    -0.0531302  -0.036692    0.999558 
C  1.39644  -0.218691  -1.68193    0.324148   -0.181131   -0.714953 
C  1.43828  -0.631458  -0.356307   0.210751    0.0972536  -0.206299 
C  0.773669  0.0432937  0.722484  -0.735111    0.909405    0.392047 
C  0.336734  1.31516    0.753818  -0.0500412  -0.272332   -0.816419 
C -0.367048  2.03289    1.79763    0.358632   -0.132988    1.08812  
C -1.58997   1.64858    2.34029    0.110563   -0.135087   -0.071762 
C -2.10957   2.29856    3.4393    -0.0730455   0.00423797 -0.351739 
C -1.40578   3.33496    4.03015   -0.0629189  -0.0972189   0.246071 
N -1.90092   3.95813    5.21608   -0.1415      0.487702    0.135203 
O -1.23638   4.86841    5.69289   -0.311557   -0.426303   -0.0741044
O -2.96838   3.57433    5.66274    0.303922    0.0664549  -0.0265919
C -0.187244  3.74299    3.50591   -0.0981233   0.151345    0.12517  
C  0.300574  3.11431    2.39721    0.0117553  -0.214456   -0.400252 
C  2.18998  -1.76728   -0.0783888  0.287312   -0.155623    0.0645213
C  2.8912   -2.452     -1.04021    0.0909892   0.212769   -0.340797 
H  5.00062  -2.69283   -4.81696   -0.325815   -0.0368474  -0.213313 
H  5.04176  -1.3795    -3.71943    0.027082    0.443531    0.195225 
H  3.82508  -1.32368   -5.03       0.260116   -0.650638    0.493188 
H  2.10787  -4.31672   -3.59169    0.330515    0.293372    0.144113 
H  3.63813  -4.45278   -4.46993   -0.00600453 -0.0146966  -0.110203 
H  3.64881  -4.64445   -2.73599   -0.0255146  -0.62859     0.433637 
H  1.94753  -0.583794  -3.69604    0.16576     0.129167   -0.328323 
H  0.796367  0.617572  -1.97528   -0.248175    0.307151    0.0162306
H  0.635513 -0.524976   1.62106   -0.0296474  -0.342714    0.317103 
H  0.497207  1.97554   -0.077468   0.339239    0.0346669  -0.538314 
H -2.13644   0.829739   1.90509   -0.0166502  -0.104456   -0.0813404
H -3.07421   2.01009    3.79712   -0.278921   -0.0427584   0.358887 
H  0.357851  4.53444    3.98654    0.0534049   0.138657    0.0706707
H  1.24145   3.42925    1.99555    0.322707    0.0515994  -0.179399 
H  2.27863  -2.07795    0.942041  -0.0425236  -0.219081    0.380306 
H  3.50478  -3.28442   -0.731223  -0.0593962  -0.106687   -0.182048 
36
Energy=-232.839717808 Properties=species:S:1:pos:R:3:forces:R:3
C -0.122761   4.10248   -3.71926   -0.421875    0.398255  -0.45288   
N  0.5638     2.86677   -3.97858    0.213712    0.224361   0.28209   
C  0.918769   2.42391   -5.30521   -0.0605386   0.887798   0.136872  
C  0.766914   2.02312   -2.92553   -0.0432933  -1.35254    0.698117  
C -0.312105   1.59609   -2.1298     0.794021   -0.403618   0.374214  
C -0.115241   0.696425  -1.0897    -0.241619    0.510021  -0.318159  
C  1.13549    0.160862  -0.809994  -0.31945     0.514625  -0.138681  
C  1.44166   -0.714278   0.28833   -0.236749   -0.82988    1.36473   
C  1.05948   -0.613123   1.57412   -0.0330877   2.02136    1.23974   
C  1.44498   -1.32243    2.8033     0.346032   -1.94478   -1.89721   
C  1.57799   -0.979422   4.14583   -0.301421    0.573812  -0.694977  
C  1.89284   -1.93336    5.08983    0.241916    0.0168878 -0.272465  
C  2.06205   -3.25511    4.71182   -0.194305    0.237738   0.00660945
N  2.31519   -4.25503    5.69973    0.158206   -0.895654   0.53104   
O  1.46466   -5.11897    5.86644    0.486352    0.565671  -0.216279  
O  3.37875   -4.20847    6.29383   -0.455953    0.141654  -0.119618  
C  1.94166   -3.62385    3.37928   -0.013464   -0.41936    0.350564  
C  1.66335   -2.66468    2.44925    0.122056   -0.298181   0.499673  
C  2.18321    0.555252  -1.63408    0.22478     0.0824072 -0.122416  
C  2.02683    1.45067   -2.66337   -0.349253    0.238361   0.0647756 
H -1.15674    4.03981   -4.06581   -0.441246    0.0245159  0.289829  
H  0.322288   4.84713   -4.36886    0.311296    0.467906  -0.0467996 
H -0.093788   4.49628   -2.66451    0.165363   -0.90556   -1.02092   
H  0.0518108  2.27214   -5.97285    0.0882966  -0.0214593  0.368689  
H  1.56237    3.16991   -5.76372    0.155245    0.232061  -0.329929  
H  1.48902    1.51613   -5.21323   -0.00984892 -0.379399  -0.0339374 
H -1.30901    1.90931   -2.35361   -0.247478    0.311661  -0.0508988 
H -0.975809   0.397579  -0.527932  -0.212059   -0.19436    0.313853  
H  2.0498    -1.56234    0.0425323  0.552479   -0.166979  -0.258228  
H  0.507714   0.239991   1.92144   -0.517982    0.779419  -0.593275  
H  1.4265     0.0398597  4.45669   -0.0185023   0.167246   0.0308022 
H  2.03717   -1.62463    6.10258   -0.0365888  -0.0400675  0.408915  
H  2.05496   -4.656      3.10294    0.0536589  -0.195678  -0.0387442 
H  1.56904   -2.95144    1.42229   -0.0325061  -0.146641  -0.169511  
H  3.16605    0.195481  -1.40991    0.382414   -0.220878   0.00126999
H  2.90354    1.75644   -3.2136    -0.108608    0.0192743 -0.186849  
36
Energy=-233.316904402 Properties=species:S:1:pos:R:3:forces:R:3
C  3.81628   3.17624    3.96228   0.712706    0.119556     0.214517 
N  2.74881   2.22513    4.09768   0.411595    0.792533     1.25606  
C  2.22722   1.88721    5.39979  -0.189346    0.628557    -0.0403989
C  2.29846   1.54865    3.00157  -0.271525   -1.002       -0.759641 
C  3.18728   0.809652   2.19927  -0.935288   -0.101443    -0.341279 
C  2.72314   0.0779383  1.11339   0.286001    0.318613     0.293273 
C  1.37316   0.0190324  0.79172   0.408939    0.747415     0.346287 
C  0.794518 -0.627664  -0.356339  0.0760504  -0.561322    -1.13503  
C  1.01962  -0.409819  -1.66455  -0.495751    0.376313     0.930143 
C  0.334036 -1.0924    -2.73721   0.473339   -0.360618    -0.47832  
C -0.917736 -1.69717   -2.66621   0.074984    2.11161e-05  0.161772 
C -1.44399  -2.3595    -3.75463   0.14156    -0.0672758    0.299226 
C -0.735769 -2.41343   -4.94377  -0.0638371  -0.00831735  -0.153862 
N -1.2986   -3.03912   -6.09763  -0.4816     -0.330802    -0.175773 
O -2.14482  -3.90415   -5.91543   0.343174    0.380274    -0.0965888
O -0.92212  -2.66053   -7.19363  -0.00619545 -0.165413     0.315111 
C  0.51731  -1.82472   -5.04049  -0.133742    0.00519401  -0.247943 
C  1.04243  -1.20136   -3.94593  -0.11288     0.337573     0.192506 
C  0.50166   0.715425   1.62112  -0.126909    0.141806     0.138305 
C  0.926652  1.45758    2.69548   0.459773    0.156923     0.0722108
H  3.54155   3.9873     3.28416  -0.269813    0.295782     0.231164 
H  4.64119   2.68664    3.45794   0.642808   -0.0944106    0.0327436
H  4.20117   3.59963    4.93234  -0.695841   -0.555411    -0.906857 
H  2.88727   2.19415    6.23076  -0.119718   -0.18325     -0.614583 
H  1.26875   2.37986    5.53981  -0.364545    0.175897     0.335708 
H  2.05324   0.825753   5.427     0.0223051  -0.528212     0.236804 
H  4.22417   0.749998   2.45088   0.337997    0.152205     0.0400777
H  3.44427  -0.475395   0.548352  0.146099   -0.231222    -0.332247 
H  0.10195  -1.41159   -0.12123  -0.398562   -0.313011     0.18081  
H  1.64468   0.400013  -1.99067   0.473544    0.0540773    0.0657357
H -1.48881  -1.64308   -1.75545  -0.0654084   0.0227176    0.085027 
H -2.38446  -2.85535   -3.6477   -0.394654   -0.127667    -0.20621  
H  1.04666  -1.85619   -5.97501   0.0905885  -0.0752527   -0.145591 
H  2.00821  -0.746297  -4.02314   0.336625    0.119591     0.0346843
H -0.538029  0.726592   1.36701  -0.427199   -0.073831    -0.0148611
H  0.193092  2.02347    3.24914   0.114726   -0.0455875    0.187029 
36
Energy=-232.73574742 Properties=species:S:1:pos:R:3:forces:R:3
C  4.02308   -3.62631    3.55563     0.229235   -0.314179    0.630432  
N  4.1901    -2.27043    3.10922    -0.0359789  -0.235365   -0.337045  
C  5.24384   -1.4063     3.58358     0.145332   -0.89409     0.0138053 
C  3.22417   -1.74766    2.29952    -1.00826     1.06855    -0.399731  
C  1.87326   -1.76184    2.6928      0.0482553   0.398618   -0.999823  
C  0.894812  -1.18364    1.89388    -0.119732   -0.0220592   0.0999053 
C  1.20529   -0.546613   0.699221    1.48755     0.778258   -1.16801   
C  0.402072   0.145013  -0.295668   -1.91277     0.0688659   0.258298  
C  0.627595   0.869254  -1.40659     1.17697    -0.908888    0.536089  
C -0.278776   1.50702   -2.34675    -1.43784     0.539394    0.582036  
C -1.04508    0.858312  -3.31095     0.336611   -0.0879682   0.342492  
C -2.0138     1.5387    -4.01729     0.255329    0.236543   -0.237159  
C -2.24891    2.87906   -3.75904     0.137254   -0.199094    0.239367  
N -3.29669    3.57879   -4.43155    -0.785094    0.300829   -0.883982  
O -3.15582    3.783     -5.6299     -0.0520911  -0.177262    0.721888  
O -4.27608    3.90846   -3.78473     0.595202   -0.0690434  -0.164755  
C -1.49526    3.55218   -2.80769    -0.388558    0.124757   -0.326814  
C -0.51609    2.87642   -2.13912     0.35459    -0.482227    0.130922  
C  2.54913   -0.498823   0.346807    0.996162   -0.59848     0.307479  
C  3.5407    -1.06923    1.10648    -0.0657477  -0.286002    0.142606  
H  3.71768   -3.6429     4.60424    -0.455089   -0.179091    0.203194  
H  5.01016   -4.07361    3.56738     0.365479   -0.384545   -0.219374  
H  3.34587   -4.28935    2.94721     0.592684    1.17527     0.420245  
H  5.17636   -1.16719    4.66       -0.222737   -0.0804288  -0.278654  
H  6.20023   -1.89316    3.41254     0.388861   -0.103256    0.0859784 
H  5.22824   -0.506179   2.99431    -0.0970222   0.370408   -0.00133165
H  1.58829   -2.16234    3.64169    -0.0236537  -0.325136    0.217937  
H -0.113471  -1.21305    2.25162    -0.470728    0.0461151   0.0303153 
H -0.622946   0.0461346  0.00270124 -0.948206    0.0578575  -0.238686  
H  1.62767    1.07682   -1.73774     0.690142   -0.0727597   0.102387  
H -0.888595  -0.188687  -3.50544     0.0159901  -0.127362    0.0395435 
H -2.54711    1.02127   -4.78517    -0.365402   -0.0863884  -0.229431  
H -1.7022     4.58645   -2.60276     0.00816903  0.179413    0.034346  
H  0.0627933  3.39689   -1.40443     0.216113    0.117223    0.268655  
H  2.8103    -0.0570131 -0.592472    0.215224    0.163014   -0.147943  
H  4.55163   -1.04694    0.729138    0.133762    0.00851263  0.224816  
36
Energy=-233.233752941 Properties=species:S:1:pos:R:3:forces:R:3
C  4.93624   3.15577   3.22388   -0.00341883  0.52844    0.531773   
N  4.58404   3.07895   1.83359    1.26829     0.290462  -0.191855   
C  5.04588   4.06176   0.883536   0.115745   -0.349518   0.0399246  
C  3.72808   2.10535   1.40772   -1.10025    -0.634817  -0.61182    
C  2.45491   1.96442   1.98996    0.29371    -0.689307  -0.626042   
C  1.5622    1.00796   1.52285    0.0836667   0.333839   0.0125054  
C  1.87057   0.177167  0.453218   0.409322    1.21753   -0.360034   
C  0.993569 -0.765235 -0.200108  -1.35465    -0.632511   0.305425   
C -0.12163  -0.58792  -0.931156   0.509362    0.163483   0.854949   
C -1.01579  -1.64454  -1.33639   -0.137593    0.0424781 -0.611218   
C -0.902046 -2.97695  -0.949788   0.0267158  -0.0456402  0.000297389
C -1.80341  -3.92012  -1.39504    0.36342     0.10928   -0.0530157  
C -2.84963  -3.54503  -2.22165   -0.144135   -0.0929381  0.140254   
N -3.82851  -4.50562  -2.62038   -0.414414   -0.218358  -0.454913   
O -4.97295  -4.10883  -2.7947     0.573682   -0.160673   0.0942734  
O -3.46058  -5.65418  -2.79845   -0.107346    0.26986    0.228678   
C -2.98317  -2.22468  -2.62785   -0.2986     -0.176357   0.042141   
C -2.06493  -1.30653  -2.20803    0.225608    0.179643   0.320257   
C  3.11321   0.35976  -0.142505   0.401633   -0.170269   0.191949   
C  4.02407   1.28716   0.300123   0.0253149   0.125421   0.528072   
H  5.01774   2.16386   3.674      0.363219   -0.0903239 -0.278773   
H  4.1036    3.60951   3.74864   -0.192058    0.550683   0.571655   
H  5.86125   3.75752   3.44899   -0.845586   -0.686839  -0.552398   
H  5.65263   3.63943   0.062628  -0.0736266   0.0830155  0.352656   
H  4.19634   4.57218   0.437753  -0.239505    0.103234  -0.189464   
H  5.61111   4.79314   1.43426    0.394579    0.267722   0.00713991 
H  2.13255   2.63302   2.75877    0.0469822   0.105708   0.381233   
H  0.603515  0.956846  1.9959    -0.406117   -0.149364   0.0825368  
H  1.22575  -1.77704   0.0678702  0.296834   -0.557665  -0.105926   
H -0.465947  0.397074 -1.18437    0.12397     0.345945  -0.0975687  
H -0.107302 -3.27794  -0.289251   0.0243148  -0.0834536  0.0431531  
H -1.65504  -4.94172  -1.11915   -0.194215   -0.410108   0.0984338  
H -3.81124  -1.94372  -3.25226   -0.113415    0.0120085 -0.141409   
H -2.17077  -0.288355 -2.52089    0.026064    0.338307  -0.128214   
H  3.39515  -0.299929 -0.936843   0.0592764  -0.143316  -0.435577   
H  4.993     1.31996  -0.174182  -0.00678275  0.224398   0.0109227  
36
Energy=-233.476251123 Properties=species:S:1:pos:R:3:forces:R:3
C  0.183665  -1.43729  -5.4286   -0.0235217  -0.70063    -0.306334 
N  1.17475   -0.547179 -4.89221  -0.20655    -0.196532   -1.46262  
C  2.18558    0.022508 -5.7497   -0.532771    0.410184   -0.23408  
C  1.23648   -0.328596 -3.54673   0.51714     0.0575827   1.04308  
C  1.35429   -1.40601  -2.64945  -0.00634393  0.810098    0.634822 
C  1.46978   -1.18307  -1.2831   -0.189397   -0.366235   -0.650829 
C  1.50386    0.098881 -0.749386 -0.282985   -0.128698   -0.217493 
C  1.55646    0.408714  0.652496  0.0519679  -0.306463    0.652855 
C  0.935776  -0.217266  1.66859   0.0772417   0.12824    -0.248171 
C  1.02899    0.160671  3.05701  -0.190296   -0.261947    0.127017 
C  1.84052    1.18255   3.54167   0.0604047   0.0763746   0.0833514
C  1.86002    1.49089   4.88511   0.0426998  -0.0144398  -0.334172 
C  1.05219    0.794886  5.76915   0.0354166   0.162171    0.123325 
N  1.0209     1.15428   7.15102  -0.078873    0.320265    0.481271 
O  1.03907    2.34525   7.43181   0.165536   -0.551242   -0.199605 
O  0.950669   0.252491  7.96841  -0.058953    0.200202   -0.217358 
C  0.238182  -0.232977  5.31414   0.0860127   0.00589577  0.307587 
C  0.253036  -0.551556  3.98723  -0.0203449   0.101294   -0.402491 
C  1.43431    1.15403  -1.65172  -0.0413975   0.232709   -0.268335 
C  1.30835    0.97027  -3.00672  -0.140456   -0.351401   -0.0980075
H -0.797582  -0.958387 -5.45924  -0.0882406   0.266826   -0.385797 
H  0.0489846 -2.25696  -4.7325    0.0249267  -0.486989    0.0286266
H  0.431028  -1.87235  -6.43753  -0.0530426   0.649907    1.01333  
H  2.05315   -0.238435 -6.81495  -0.0770749  -0.0584798   0.670536 
H  2.15889    1.10591  -5.66906   0.075159    0.328446   -0.158381 
H  3.14764   -0.305309 -5.39658   0.66305    -0.209999   -0.0764644
H  1.41967   -2.40933  -3.01151  -0.133039   -0.309088   -0.177048 
H  1.57018   -2.04102  -0.651179  0.0423535  -0.212375    0.356069 
H  2.16817    1.24792   0.918968  0.185949    0.40824    -0.127994 
H  0.250149  -1.02301   1.48535  -0.0531632  -0.303905   -0.236706 
H  2.456      1.74675   2.86241   0.101508    0.0378572   0.0327585
H  2.53299    2.2467    5.22811   0.0871698   0.337066    0.293647 
H -0.398776  -0.750731  6.0075   -0.0494804  -0.118212    0.136017 
H -0.376909  -1.34337   3.63799  -0.197549   -0.263408   -0.149429 
H  1.40919    2.15104  -1.26313   0.098855    0.401891    0.113768 
H  1.19279    1.84164  -3.633     0.108087   -0.0952065  -0.146742 
36
Energy=-233.196391636 Properties=species:S:1:pos:R:3:forces:R:3
C  5.49822   1.93655      3.13657   0.662871   -0.027342   0.346938  
N  4.20495   1.49338      3.57996  -0.0617516   0.271748  -0.279944  
C  3.84077   1.38322      4.97187   0.674084    0.558476  -0.237959  
C  3.33632   1.03053      2.63489  -1.02116    -1.03576   -0.589462  
C  3.71541  -0.000269872  1.75537  -0.929074    0.257924  -0.154558  
C  2.8155   -0.508761     0.827159  0.395478    0.190119   0.148102  
C  1.50726  -0.0490983    0.745908  0.646726    0.681451   0.208855  
C  0.522476 -0.433896    -0.23063  -0.331754   -0.778927  -1.16977   
C  0.552215 -0.314011    -1.57014   0.399662   -0.0593417  0.596615  
C -0.453164 -0.785486    -2.49097  -0.352863    0.250061  -0.280078  
C -1.38759  -1.77022     -2.18293   0.0424182   0.0739858  0.0517271 
C -2.35926  -2.12987     -3.09221   0.209053   -0.126863  -0.0863004 
C -2.42763  -1.49688     -4.32233   0.124536    0.192254   0.234873  
N -3.47189  -1.80766     -5.24574  -0.814372   -0.692762  -0.623838  
O -3.4085   -2.88547     -5.82182  -0.0156807   0.625671   0.386121  
O -4.37386  -0.999908    -5.38811   0.574858   -0.237231   0.0506863 
C -1.50478  -0.516206    -4.65813  -0.417136   -0.113803  -0.157516  
C -0.526728 -0.192846    -3.76299   0.306761    0.0174195  0.521468  
C  1.13305   0.935969     1.65255  -0.00545553  0.231173   0.174967  
C  1.99915   1.46898      2.57527   0.438446   -0.061211  -0.0971882 
H  6.27219   1.25736      3.501     0.30778    -0.312611  -0.293382  
H  5.70529   2.86547      3.65503   0.0988661   0.598598  -0.0138853 
H  5.63169   2.11493      2.03259  -0.622009   -0.439502   1.1762    
H  4.33659   0.549878     5.5011   -0.101556    0.0746934 -0.317003  
H  4.11264   2.30511      5.47898   0.125648    0.217223   0.267856  
H  2.77086   1.28484      5.02946  -0.289763   -0.248659   0.086421  
H  4.6818   -0.450172     1.83072   0.394609    0.0559007 -0.00754866
H  3.15655  -1.30154      0.194183 -0.0158901  -0.272253  -0.342325  
H -0.347255 -0.906534     0.18125  -0.453677   -0.104172   0.287049  
H  1.35211   0.207691    -2.06093   0.413407    0.148381   0.0796789 
H -1.36017  -2.25397     -1.22182   0.0118791  -0.0815304  0.052288  
H -3.02745  -2.92503     -2.84116  -0.398413   -0.19937   -0.0115443 
H -1.5821   -0.0188221   -5.60742   0.0383856   0.0708575 -0.163603  
H  0.182929  0.565098    -4.02314   0.271749    0.232835  -0.0643397 
H  0.145478  1.34213      1.57914  -0.419727    0.0967317  0.0555086 
H  1.64938   2.27802      3.19816   0.113065   -0.0541648  0.16488   
36
Energy=-233.579267828 Properties=species:S:1:pos:R:3:forces:R:3
C  3.28979   0.191513     5.28065   0.48072     0.247232   0.453882 
N  3.98614   0.342889     4.026    -0.368126   -0.609008   1.20405  
C  5.30645   0.88314      4.08914   0.581288    0.591458  -0.0288535
C  3.2516    0.383804     2.87165  -0.610338   -0.758176  -1.02381  
C  2.406    -0.710277     2.4918    0.639302    0.0264998  0.7916   
C  1.68237  -0.732366     1.33418  -0.26902     0.0129046 -0.30778  
C  1.71295   0.358243     0.445339  1.00972     0.1422     0.457028 
C  1.00861   0.395544    -0.801812 -0.110992   -0.121642   0.367596 
C  0.179858 -0.575229    -1.22344  -0.368676   -0.0349472 -0.939318 
C -0.613169 -0.558482    -2.44765   0.339505    0.0666972 -0.208318 
C -0.843404  0.620229    -3.20784   1.11715    -0.0245769  1.49162  
C -1.55213   0.597275    -4.35203  -0.588705    0.309732  -1.07925  
C -2.11899  -0.603099    -4.78226  -0.0641081   0.399546   0.114962 
N -2.92963  -0.620213    -5.93593  -0.316354   -0.525513  -0.407633 
O -2.99488   0.394902    -6.59605  -0.138289    0.273979  -0.268682 
O -3.5121   -1.66159     -6.21719   0.158087    0.384276   0.0643545
C -1.92675  -1.77542     -4.0825    0.264136    0.295206   0.425973 
C -1.14373  -1.76084     -2.95198   0.228866   -0.251426   0.516208 
C  2.5755    1.42898      0.795132 -0.529281   -0.896835   0.540892 
C  3.32941   1.43816      1.96167  -0.844133    0.0923885 -0.539988 
H  3.36902   1.14556      5.83428  -0.0332398  -0.273311   0.03651  
H  3.65253  -0.613929     5.93348   0.318347    0.0967463 -0.274693 
H  2.25603   0.000635587  5.11381  -0.823713   -0.121866  -0.260911 
H  5.34663   1.6054       3.29444   0.603348    0.498663  -0.324487 
H  5.61661   1.40392      5.02803  -0.718255   -0.528779  -0.478111 
H  6.05825   0.118309     3.87552  -0.00504451 -0.151761   0.121366 
H  2.379    -1.61085      3.10691   0.0409052   0.422176   0.0953116
H  1.07842  -1.61606      1.09453   0.338898    0.447785   0.213861 
H  1.19555   1.27697     -1.3821   -0.156156    0.270815  -0.260288 
H  0.137802 -1.49794     -0.667694 -0.200399   -0.0251319  0.0444563
H -0.388877  1.55082     -2.86716  -0.246631   -0.252479  -0.0522496
H -1.71037   1.49309     -4.95172   0.0341081  -0.239618   0.179927 
H -2.43834  -2.62328     -4.45745  -0.0815735  -0.843015  -0.102068 
H -0.903935 -2.70017     -2.44327  -0.243623    0.39677   -0.113869 
H  2.5389    2.27729      0.156986  0.282222    0.592332  -0.316104 
H  3.84213   2.34322      2.23249   0.28006     0.0906769 -0.133187 
36
Energy=-232.471534017 Properties=species:S:1:pos:R:3:forces:R:3
C  4.18297   -3.74688    3.18355  -0.591483    1.00545     0.329571 
N  3.51718   -3.89076    1.91097   0.888139    0.0273654   0.695597 
C  4.10938   -4.80262    0.984275  0.445051   -0.331499   -0.512396 
C  2.72048   -2.87279    1.4607   -1.49712     1.04666    -0.0530572
C  1.56373   -2.45502    2.19808   0.7908     -1.01059    -0.0841227
C  0.71865   -1.47028    1.7734   -0.923908    1.19168    -0.739612 
C  0.962582  -0.781719   0.570578  2.80112     0.103665   -1.44911  
C  0.386066   0.348318  -0.199572 -1.65824     0.283661    1.49539  
C  0.82682    1.5295    -0.665997  0.395422   -1.35233     0.684923 
C  0.0604264  2.59602   -1.3039   -1.44236     0.440825   -0.496454 
C -0.297491   2.59906   -2.67945   1.24172    -1.61169     1.2383   
C -1.0809     3.55942   -3.20478  -1.02933     1.14381    -0.746767 
C -1.51575    4.60814   -2.39336   0.445212   -0.633143   -0.13926  
N -2.27341    5.66195   -2.94467  -1.1847      0.552789   -0.952329 
O -1.8106     6.78135   -2.88788   0.0165278   0.0244225   0.214153 
O -3.34634    5.38767   -3.47044   0.708192    0.0173169   0.283139 
C -1.19742    4.65365   -1.05264   0.259449   -0.144036   -0.490973 
C -0.455311   3.63366   -0.504635  0.549219   -0.66028     0.380213 
C  2.08395   -1.21369   -0.183584  0.0497408  -0.574691    1.48205  
C  2.92824   -2.23246    0.238972 -0.169369    0.538222    0.0888489
H  3.63388   -2.97434    3.75335   0.364908   -0.278037   -0.160792 
H  5.24549   -3.46892    3.16674  -0.101189    0.151053   -0.463858 
H  4.11909   -4.65742    3.73106  -0.104874   -0.911067    0.497406 
H  3.27488   -5.33047    0.560237 -0.321865   -0.516314   -0.597175 
H  4.72142   -4.41084    0.135257 -0.249038    0.140421    0.679387 
H  4.72203   -5.53343    1.51943  -0.0495172   0.202576    0.0105332
H  1.28469   -2.98408    3.11041   0.338801    0.150598   -0.191551 
H -0.163796  -1.2224     2.37586   0.400363   -0.0102514  -0.225094 
H -0.653913   0.0894397 -0.19578  -1.00174     0.660644   -0.699667 
H  1.86183    1.79149   -0.517266  0.358143   -0.0374284   0.0409109
H  0.040599   1.77057   -3.30233  -0.00488794  0.245784    0.17918  
H -1.37894    3.55288   -4.25277   0.10097    -0.0419903   0.27015  
H -1.52837    5.51359   -0.530933 -0.201513    0.392333    0.763076 
H -0.278719   3.60799    0.575544  0.0578282   0.0710333  -0.474854 
H  2.30215   -0.643117  -1.05251   0.31097     0.00158391 -0.608477 
H  3.83767   -2.4033    -0.307922  0.00854988 -0.278547   -0.247295 
36
Energy=-232.941114681 Properties=species:S:1:pos:R:3:forces:R:3
C  5.28833   -2.85974    2.81589   -0.576759   0.523566   0.656605 
N  5.3354    -2.17867    1.54448    1.03519   -0.362351   0.651473 
C  6.59867   -1.61909    1.18255    0.386411   0.518086  -0.183778 
C  4.17451   -1.70073    0.998898  -1.53779   -0.307703  -0.770312 
C  3.08848   -2.58072    0.678758   1.29078   -0.0918946  0.274572 
C  1.92578   -2.15812    0.101024  -1.22598    0.700797  -0.725028 
C  1.72155   -0.797263  -0.193507   1.55321    1.79814    1.42951  
C  0.612454   0.0425181 -0.690358  -1.02412   -1.92515   -0.334127 
C -0.22116    0.927982  -0.117608   0.17974   -0.793124  -0.13974  
C -1.40814    1.50774   -0.737173  -0.195378   0.22704   -0.29266  
C -2.05516    0.957291  -1.87675    1.61938   -0.817408   0.901201 
C -3.15439    1.52347   -2.40883   -1.08371    0.336916  -0.711046 
C -3.64737    2.70859   -1.86131    0.24854   -0.25448   -0.284347 
N -4.74959    3.35144   -2.46154   -0.588989   0.637628   0.10802  
O -5.29947    2.78745   -3.38351   -0.185191  -0.0215856 -0.258162 
O -5.10116    4.43616   -2.01142    0.13048   -0.430507  -0.23475  
C -3.05776    3.28469   -0.756132   0.338585  -0.403258  -0.0583635
C -1.97712    2.66518   -0.173174   0.449311  -0.210439   0.484146 
C  2.80518    0.0748374  0.0858005 -0.0243239 -1.34968    0.605095 
C  3.99646   -0.361637   0.651149  -0.509386   0.0913773  0.114871 
H  4.55811   -2.33277    3.45781    0.259385  -0.224383   0.110491 
H  6.23482   -2.93819    3.3677    -0.118104   0.40554   -0.562175 
H  4.93718   -3.85509    2.67837   -0.379109  -0.998107  -0.0753035
H  6.49764   -1.3615     0.144156   0.246135   0.303489  -0.621983 
H  6.96283   -0.707946   1.71746   -0.444076  -0.453918   0.0603828
H  7.38263   -2.37777    1.25747   -0.127844  -0.0142204  0.129553 
H  3.20178   -3.6553     0.828964   0.076304   0.382272   0.205237 
H  1.14837   -2.89269   -0.142195   0.261977   0.358622   0.174567 
H  0.447353  -0.338948  -1.67819   -0.65953    0.438549  -0.846985 
H -0.0842872  1.16942    0.92402    0.173236   0.245392   0.108356 
H -1.66674    0.0267061 -2.29124   -0.0725585  0.311131   0.0840206
H -3.66893    1.09186   -3.26681    0.153574   0.112647   0.235127 
H -3.47023    4.20891   -0.444868  -0.153069   0.594473   0.590747 
H -1.56138    3.0591     0.759897  -0.0549395 -0.045457  -0.482216 
H  2.61741    1.10822   -0.0725047  0.240394   0.64978   -0.1233   
H  4.71126    0.374762   0.970708   0.318226   0.0682158 -0.219695 
36
Energy=-232.714195842 Properties=species:S:1:pos:R:3:forces:R:3
C  6.28839   -2.83102  -0.431955   0.82104    -0.0280668   0.323403 
N  5.73136   -1.8016    0.41186    1.06935    -0.543365   -1.09791  
C  6.43493   -1.50173   1.61775    0.1776     -0.00111409  0.820593 
C  4.40845   -1.48497   0.258845  -1.21995     0.936428   -0.737272 
C  3.90023   -1.00902  -0.994757   1.22913    -0.420474    0.463228 
C  2.59803   -0.646548 -1.18738   -1.18063     0.321185    0.12458  
C  1.66039   -0.748896 -0.142982   1.97783     0.942696    1.47943  
C  0.322644  -0.173904 -0.0607902 -0.729606    0.190189   -1.07413  
C -0.0942687  1.10403  -0.0694668  0.512268   -0.966736    0.658282 
C -1.47602    1.55967  -0.191148  -1.0115      0.293698    0.0437537
C -2.56081    1.09434   0.600659   2.24829    -0.643829    0.105988 
C -3.81236    1.55956   0.429829  -1.53104     0.578703   -0.0352973
C -4.06596    2.48677  -0.581746   0.365094   -0.609493    0.300318 
N -5.38721    2.92033  -0.81572   -1.19103     0.306322   -0.743482 
O -5.98961    3.43122   0.104376  -0.0264644  -0.133032    0.152262 
O -5.84998    2.76971  -1.94089    0.437525    0.119658    0.583106 
C -3.05014    2.97102  -1.37833   -0.0974776  -0.441576    0.252754 
C -1.76161    2.54564  -1.15438    0.826429   -0.117085    0.189243 
C  2.16236   -1.18367   1.11074    0.350465   -0.212287   -1.29481  
C  3.49294   -1.52858   1.31039   -0.756552   -0.358809   -0.445434 
H  6.84341   -3.53633   0.214175  -0.0913982   0.16345    -0.33437  
H  6.9684    -2.48243  -1.22099    0.0586276   0.257605    0.2188   
H  5.51765   -3.37937  -0.920017  -0.748619   -0.407573   -0.363618 
H  5.71063   -1.64439   2.39869    0.00314561  0.0619963   0.971907 
H  7.32622   -2.12591   1.87255   -0.771821    0.261951   -0.699875 
H  6.74894   -0.454723  1.64895    0.104137    0.0582649  -0.140317 
H  4.58397   -0.852314 -1.83026   -0.0439873  -0.323507    0.307966 
H  2.28579   -0.263788 -2.16672    0.0805194  -0.159844    0.46463  
H -0.359424  -0.996337 -0.144315  -1.00809    -0.0480066  -0.0728674
H  0.616334   1.88224   0.157336   0.26379     0.186987   -0.515753 
H -2.35001    0.376375  1.3936    -0.0266765   0.114185   -0.293304 
H -4.6429     1.22494   1.05063    0.249001    0.0687002  -0.133237 
H -3.34745    3.63071  -2.15139    0.194856    0.617554   -0.585245 
H -0.934692   2.99461  -1.71408   -0.35909    -0.311748    0.117365 
H  1.43665   -1.32626   1.87312   -0.226029    0.0563255   0.708828 
H  3.76797   -1.98923   2.24179    0.0508639   0.190647    0.280486 
36
Energy=-233.155190025 Properties=species:S:1:pos:R:3:forces:R:3
C  6.16335    1.58539     2.28506    0.339227   1.36013    0.347507 
N  4.83337    1.70599     2.83217   -0.331025   0.602834  -0.738208 
C  4.667      1.99036     4.2228     0.461714  -0.235471   0.688737 
C  3.80672    1.12568     2.13721   -1.24825    0.0783778 -1.44763  
C  3.50317    1.52332     0.793309   0.653921   0.385477   0.697315 
C  2.4684     1.00075     0.0719165 -0.386076  -0.248379  -0.22707  
C  1.64229    0.00124696  0.618659   0.596239   0.677682   1.14236  
C  0.501323  -0.547314   -0.0530113 -0.13146    0.171972  -0.677783 
C  0.0627572 -0.132898   -1.25423   -0.419164   0.258192   0.800656 
C -1.0743    -0.667073   -1.99935   -0.744103  -0.566487  -0.666799 
C -2.44058   -0.543759   -1.62741    1.87276    0.869839   1.11788  
C -3.42801   -1.07048    -2.37544   -1.21985   -0.658967  -0.677115 
C -3.1049    -1.79923    -3.5208    -0.0945414  0.262692   0.579615 
N -4.12665   -2.4149     -4.27278   -1.03169   -0.630436   0.0441408
O -4.00851   -2.44625    -5.47923    0.0990893 -0.0468785 -0.161892 
O -5.0708    -2.90279    -3.66173    0.407594   0.389736  -0.229259 
C -1.7958    -1.94937    -3.9266    -0.154513   0.311401   0.29359  
C -0.794977  -1.35039    -3.19792    0.561178   0.376376   0.259459 
C  1.91241   -0.371612    1.96061    0.519731   0.458375  -1.09111  
C  2.95074    0.179287    2.70065   -0.250874  -0.52205   -0.694902 
H  6.81028    2.28316     2.8486    -0.0979587 -0.192306  -0.423212 
H  6.26509    1.81294     1.2153    -0.468505   0.129373   0.320135 
H  6.55189    0.603933    2.42188    0.373898  -1.09465    0.192858 
H  5.6816     2.04677     4.57241    0.395308   0.178771   0.794676 
H  4.15601    2.93539     4.53057    0.123627  -0.503954  -0.854082 
H  4.18188    1.16764     4.75533   -0.0450059  0.100584   0.0579031
H  4.06826    2.33268     0.328849   0.0978199 -0.317265   0.266758 
H  2.27759    1.37351    -0.941863   0.185625  -0.189506   0.509443 
H  0.0311386 -1.34984     0.479411  -0.299325  -0.388991  -0.0836665
H  0.483524   0.764601   -1.67786    0.273629  -0.100015  -0.295232 
H -2.68225    0.0347789  -0.735474   0.125065  -0.208975  -0.18047  
H -4.47827   -0.957382   -2.10841    0.289618  -0.0262341 -0.0487224
H -1.64604   -2.56164    -4.77742    0.471419  -0.247218  -0.690764 
H  0.236894  -1.38012    -3.56259   -0.399144  -0.166329   0.272712 
H  1.33149   -1.17525     2.34125   -0.348323  -0.374641   0.535081 
H  3.18719   -0.256973    3.65412   -0.17765    0.106939   0.267086 
36
Energy=-232.461692948 Properties=species:S:1:pos:R:3:forces:R:3
C  1.86203   3.59047   -4.6707    -0.505269   -1.18586    -0.125349  
N  1.59677   3.68187   -3.25481   -0.193967    0.398808   -1.6377    
C  1.96463   4.91258   -2.63095    0.630483    0.606842    0.500927  
C  1.45724   2.52831   -2.53123   -0.815213   -1.15407     0.534468  
C  0.414882  1.58903   -2.82715    0.392896    1.0133     -0.379167  
C  0.212463  0.443243  -2.1127    -0.038759   -1.34684     0.827363  
C  1.05565   0.107153  -1.0373     1.49555     2.31795     2.58046   
C  1.05264  -0.862757   0.0922459 -1.51173    -1.31163    -1.99248   
C  1.18981  -0.867047   1.42947    0.660759    0.767507    0.302658  
C  1.01853  -1.95583    2.39086   -0.497484   -0.873505   -0.858356  
C  0.87764  -1.82819    3.79944    0.357753    1.8311     -1.51705   
C  0.63655  -2.89363    4.58602   -0.0836717  -0.989737    0.970685  
C  0.570709 -4.16522    4.01503    0.122514    0.37452     0.223192  
N  0.400137 -5.29722    4.83838   -0.535895   -0.807452    0.149743  
O  0.856067 -5.25122    5.96109    0.0578712   0.0219586   0.299885  
O -0.211623 -6.25741    4.3838     0.377519    0.397214    0.0695255 
C  0.700515 -4.34511    2.65425   -0.00390016  0.455832    0.0159167 
C  0.876793 -3.24616    1.84637   -0.0323912  -0.00461302 -0.317566  
C  2.06647   1.0488    -0.714267  -0.463734    0.707543   -1.46735   
C  2.25485   2.22564   -1.42759    0.239829   -0.893073    0.0214179 
H  1.49433   2.60341   -5.00759    0.2836      0.393112   -0.00717515
H  2.90628   3.69531   -4.9948     0.109492   -0.0894377   0.520852  
H  1.30915   4.33553   -5.19236   -0.564328    0.718992   -0.466221  
H  2.73077   4.64163   -1.92778    0.647243    0.531598    0.673488  
H  2.37927   5.72332   -3.27878   -0.472753   -1.02323     0.0738067 
H  1.13421   5.34044   -2.0625    -0.148727   -0.0385783  -0.111406  
H -0.308704  1.81466   -3.61177    0.403395    0.0244789   0.0843695 
H -0.623413 -0.215389  -2.37845    0.338089    0.268714    0.15539   
H  0.800814 -1.74758   -0.457534  -0.541601   -1.30934     0.582213  
H  1.57912   0.0142037  1.91305   -0.31711     0.588363    0.05036   
H  0.922371 -0.82926    4.23397    0.0505742  -0.224807   -0.12467   
H  0.502715 -2.79814    5.66311    0.0526091   0.00301594 -0.300622  
H  0.688468 -5.34996    2.32058   -0.138659   -0.608897   -0.599941  
H  0.883644 -3.36556    0.758106   0.200639   -0.0441013   0.579667  
H  2.74192   0.755199   0.0510818  0.431559    0.226947    0.455465  
H  3.12955   2.81506   -1.22061    0.0128203   0.257386    0.233202  
36
Energy=-232.338358881 Properties=species:S:1:pos:R:3:forces:R:3
C  4.81254  -3.61037    2.8374     1.074      -0.747574   -0.482568  
N  4.95283  -2.53102    1.88976   -0.00278663 -1.7857     -0.486368  
C  6.16541  -1.77687    1.91264    0.469695    0.671824    0.4077    
C  3.80967  -2.01816    1.33848   -1.0647     -0.114661   -1.14175   
C  2.92338  -2.84202    0.569011   0.899837   -0.0568046   0.482325  
C  1.79114  -2.36989   -0.0304468 -1.35838     0.624767   -0.649912  
C  1.41577  -1.02011    0.102256   1.62196     3.65026     0.972375  
C  0.410221 -0.0526802 -0.43488   -0.924301   -3.11021    -0.706824  
C  0.161895  1.26777   -0.476772   0.354338    0.567147    0.68737   
C -0.939818  2.00017   -1.1003    -0.402604   -1.06193    -0.726591  
C -0.971724  3.38976   -1.39746    1.80072    -1.11983     1.10398   
C -2.00415   3.94923   -2.05554   -1.06566     0.773399   -0.487445  
C -3.09634   3.1584    -2.41476    0.303661    0.287246    0.195762  
N -4.21896   3.74816   -3.03147   -0.605541    0.00607654 -0.831441  
O -4.54226   4.85912   -2.66856   -0.0220229   0.300008    0.0376084 
O -4.79605   3.11692   -3.90974    0.218351    0.124698    0.515487  
C -3.11658   1.80537   -2.1505     0.423411    0.11634     0.107471  
C -2.02918   1.22493   -1.54054    0.0545534  -0.326905    0.0190736 
C  2.30609  -0.189794   0.830767   0.957503   -1.65105     0.626589  
C  3.47006  -0.66762    1.4191    -0.733111    0.218157    0.11915   
H  5.82834  -3.99591    3.04355   -0.458115   -0.031903   -0.0763151 
H  4.18569  -4.45295    2.5155     0.171019    0.36402    -0.318343  
H  4.40491  -3.26729    3.75885   -0.413783    0.437707    0.988121  
H  5.96288  -0.975612   2.59951    0.598496    0.953239    0.582535  
H  7.09321  -2.29063    2.265     -1.08211    -0.115157   -0.314922  
H  6.38908  -1.3274     0.941171  -0.171711   -0.221362   -0.0485477 
H  3.18315  -3.88446    0.379387  -0.00706328  0.298483    0.29836   
H  1.1748   -3.0524    -0.628288   0.222112    0.281534    0.232983  
H -0.250371 -0.771015  -0.877828  -1.20716     0.359707   -1.03862   
H  0.783846  1.93043    0.102944   0.442296    0.263411   -0.135796  
H -0.109562  3.99661   -1.11985   -0.207919   -0.154167   -0.00852516
H -2.02225   5.00898   -2.30803    0.0319992  -0.287238    0.0968933 
H -4.00873   1.29933   -2.41352   -0.437671   -0.715696   -0.22672   
H -1.99163   0.138166  -1.4134    -0.180602    0.579844    0.0991246 
H  1.9808    0.809234   0.986728   0.362057    0.440215    0.229061  
H  4.01516  -0.0162363  2.07782    0.339219    0.182107   -0.121279  
36
Energy=-232.485524278 Properties=species:S:1:pos:R:3:forces:R:3
C  6.0522    0.923682  3.21934     0.222985    0.11727     0.802898 
N  4.61863   0.967641  3.37727     1.24986     0.278912    0.153693 
C  4.11501   0.84972   4.70827    -0.337852   -0.290717    0.52046  
C  3.83704   0.681762  2.29046    -0.768586    0.494705   -1.40331  
C  3.92597   1.45858   1.08839     0.558151   -0.0515782   1.17002  
C  3.14369   1.23595  -0.00829294 -0.965007   -0.515184   -1.19749  
C  2.20372   0.188722 -0.021307   -1.82375    -0.514326    2.99597  
C  1.04721  -0.189641 -0.871136    0.855649    1.05914    -1.74217  
C -0.2894   -0.277232 -0.758016    1.52279    -0.641411    0.874481 
C -1.25387  -0.567402 -1.81702    -0.609359    0.0106744  -1.1211   
C -1.74938  -1.84902  -2.1806      1.45991     0.546031    1.84309  
C -2.64637  -2.00587  -3.17196    -1.07034    -0.339445   -1.01547  
C -3.06739  -0.89042  -3.8971      0.382795   -0.382458    0.212825 
N -3.94547  -1.05676  -4.98783    -0.491409    0.382018   -0.86188  
O -4.6411   -2.04981  -5.00858    -0.0681354  -0.194109   -0.0785104
O -3.96846  -0.183411 -5.84781     0.0214751  -0.401033    0.443945 
C -2.61805   0.375387 -3.58601     0.19058    -0.369496    0.185783 
C -1.75564   0.539465 -2.52737     0.42386     0.172608    0.534015 
C  2.08312  -0.56131   1.17691     1.29531     0.875612    0.15093  
C  2.86329  -0.316997  2.29982     0.106215   -0.491623   -0.801182 
H  6.45862   0.238405  3.98629     0.028667    0.260014   -0.21059  
H  6.57069   1.88752   3.31257    -0.297458    0.0672073   0.210202 
H  6.31522   0.531927  2.26525     0.100566   -0.349189   -0.832637 
H  3.17333   0.342521  4.60424    -0.597825   -0.170015    0.425231 
H  4.72042   0.277775  5.45343    -0.0303219   0.310435   -0.841994 
H  3.91147   1.83423   5.13852     0.157303    0.12784     0.0485997
H  4.59376   2.3204    1.05043     0.00774389 -0.412799    0.151121 
H  3.24681   1.88881  -0.883653   -0.0901024  -0.282214    0.360514 
H  1.54939  -0.319488 -1.80898    -0.708814   -0.133078   -1.3781   
H -0.726946 -0.277312  0.227159   -0.113428    0.385035    0.314397 
H -1.42033  -2.71252  -1.60202     0.033725    0.227571   -0.201688 
H -3.04843  -2.98294  -3.43811     0.133031    0.253521    0.0705305
H -2.95248   1.15124  -4.2243     -0.183346    0.824401   -0.168465 
H -1.46861   1.5471   -2.20968     0.0393389  -0.443201   -0.236629 
H  1.424    -1.39318   1.13527    -0.438492   -0.417863    0.3481   
H  2.82158  -1.01734   3.11415    -0.195743    0.00674556  0.274416 
36
Energy=-232.415212048 Properties=species:S:1:pos:R:3:forces:R:3
C  7.10608   0.181089  -0.128161  -0.0200504   0.112635    0.757115 
N  5.98322   0.935746  -0.630127   1.15599    -0.488537   -1.34962  
C  6.21891   2.31159   -0.932452  -0.0130021   0.927432    0.300815 
C  4.7152    0.469113  -0.410715  -1.05818    -1.11271    -0.496351 
C  4.30053  -0.811438  -0.90526    0.911541    0.65513     0.0326201
C  3.03781  -1.30505   -0.74367   -1.4932     -0.483135    0.3467   
C  2.06243  -0.571437  -0.0430727 -0.485568    3.82753     0.0524278
C  0.58779  -0.616481   0.167626   0.552677   -2.57524    -0.429341 
C -0.474125  0.207386   0.143511   1.4415     -0.158289    0.684391 
C -1.87245  -0.17389    0.322365  -0.91312    -0.363818    0.0597774
C -2.41757  -0.782285   1.48553    2.15252     0.627008   -0.314413 
C -3.72142  -1.10611    1.56993   -1.34101    -0.456773    0.281125 
C -4.55402  -0.885739   0.471961   0.331584   -0.200014    0.293181 
N -5.90226  -1.29588    0.521185  -0.85576     0.15585    -0.314004 
O -6.24903  -1.98367    1.45776   -0.177393   -0.172044    0.162636 
O -6.65309  -0.924306  -0.373825   0.324212   -0.217126    0.364677 
C -4.07648  -0.298706  -0.680556   0.384906   -0.00538675  0.318261 
C -2.75983   0.0945791 -0.736879   0.621417    0.395617   -0.0932645
C  2.45325   0.712304   0.417465   1.58116    -0.605009   -0.467533 
C  3.73159   1.22232    0.230381  -0.344426   -0.385264    0.584007 
H  6.98665   0.0745392  0.966085   0.282517   -0.0138775  -0.111166 
H  8.10222   0.60031   -0.324305  -0.602692    0.31       -0.114833 
H  7.10308  -0.796416  -0.549357  -0.00971546 -0.933498   -0.328943 
H  6.16534   2.7988     0.023884   0.193742    1.18825     0.565533 
H  7.20046   2.5858    -1.39102   -0.672911   -0.855971    0.26852  
H  5.43306   2.73786   -1.56216    0.0229667  -0.277473   -0.0335541
H  4.98946  -1.40758   -1.50535   -0.0232      0.234213    0.347315 
H  2.78311  -2.28131   -1.17397    0.0625517   0.412596    0.16657  
H  0.486726 -1.67182    0.324556  -1.49014    -0.812603   -0.0170542
H -0.303688  1.27158    0.122253  -0.043515    0.26823    -0.558672 
H -1.76013  -0.942123   2.34045   -0.107035   -0.0208745  -0.284359 
H -4.14964  -1.54952    2.46835    0.130643    0.126506   -0.238421 
H -4.76961  -0.220126  -1.47717   -0.280669    0.352185   -0.725278 
H -2.39351   0.648471  -1.60731   -0.0872137  -0.406085    0.275571 
H  1.73544   1.22885    1.0058    -0.164112    0.605181    0.212614 
H  3.99774   2.13371    0.734248   0.0329763   0.345364   -0.197051 
36
Energy=-233.203228861 Properties=species:S:1:pos:R:3:forces:R:3
C  4.66935    2.45455    3.75704   0.164966   1.08694     0.509086   
N  3.25266    2.66853    3.58531   0.0973921  0.417515   -0.552901   
C  2.51075    3.32562    4.615    -0.0100453  0.0547404   0.760998   
C  2.59247    1.88165    2.68047  -0.439907  -0.319352   -1.82552    
C  2.9628     1.87425    1.29514   0.332772   0.6019      0.793951   
C  2.31299    1.13503    0.348821 -0.240364  -0.354772   -0.298658   
C  1.23441    0.302629   0.701216  0.104956   0.926866    1.04191    
C  0.490118  -0.487783  -0.233851  0.0998045 -0.028831   -0.812815   
C  0.82419   -0.627201  -1.52844   0.169613   0.0759315  -0.00924634 
C  0.197982  -1.44619   -2.56368  -1.19049   -0.775817   -0.00660985 
C  0.779186  -2.60887   -3.1387    0.987299   1.40913     1.50566    
C  0.106811  -3.37562   -4.01733  -0.482054  -0.88536    -0.975953   
C -1.17624   -2.99713   -4.41462   0.4829     0.01761     0.0216205  
N -1.85603   -3.74926   -5.39472  -0.814622  -0.173328   -0.377727   
O -1.30338   -4.73505   -5.83433   0.0361348 -0.220274   -0.203712   
O -2.972     -3.3761    -5.73855   0.496171  -0.180565    0.0894449  
C -1.78656   -1.8786    -3.88798   0.457651   0.0188652   0.119554   
C -1.12328   -1.13727   -2.9383    0.141813   0.351554    0.512701   
C  0.837712   0.33212    2.06305   0.953606   0.220911   -0.800646   
C  1.4852     1.10388    3.0193    0.0233879 -0.696209   -0.550211   
H  4.95759    2.89938    4.72762   0.112662  -0.162562   -0.498088   
H  5.31346    2.88538    2.97857  -0.345464   0.195989   -0.000560977
H  4.8999     1.41621    3.79727   0.12321   -1.03803     0.0424304  
H  3.27315    3.56932    5.33206  -0.0287075  0.472752    0.77213    
H  1.96254    4.27026    4.37822   0.461353  -0.717175   -0.506553   
H  1.80339    2.65079    5.10494  -0.103397   0.087205    0.0168639  
H  3.75357    2.53867    0.943911 -0.0659267 -0.233453    0.367461   
H  2.63356    1.20054   -0.698103 -0.102156   0.00291866  0.567779   
H -0.374291  -0.962389   0.185834 -0.220942  -0.486167   -0.0424381  
H  1.61953   -0.0181877 -1.92662   0.446275  -0.144322    0.067364   
H  1.7787    -2.90005   -2.81489  -0.226354   0.150336   -0.101216   
H  0.538127  -4.28161   -4.44195  -0.104063   0.253903    0.133473   
H -2.73809   -1.64312   -4.2884   -0.773907   0.363245    0.0436974  
H -1.6337    -0.305303  -2.44238   0.295753  -0.244721   -0.316311   
H  0.0708981 -0.350947   2.33435  -0.576412  -0.224543    0.39743    
H  1.2258     0.962036   4.05272  -0.26291    0.177173    0.1156     
36
Energy=-233.448144825 Properties=species:S:1:pos:R:3:forces:R:3
C  3.83219    4.99799   -0.985291    -0.3394    -0.769463     1.15995   
N  4.27769    3.67166   -1.31271     -0.632387  -0.471802    -0.275889  
C  5.72292    3.54484   -1.42988     -0.661142  -1.29817      1.36805   
C  3.41754    2.59287   -1.07526      1.41313    0.691878     0.288808  
C  2.27763    2.70385   -0.266473     0.119056  -0.200995    -0.417523  
C  1.49334    1.6052     0.000224947 -0.64955    1.11261      1.11088   
C  1.81869    0.332229  -0.404572     0.999608  -0.193399    -0.205838  
C  1.05405   -0.837017  -0.082982     0.457854  -0.757644    -0.608815  
C -0.0511774 -0.895151   0.681733    -0.051438   0.00248625  -0.255589  
C -0.841643  -2.0471     0.972063    -0.363838  -2.04084      0.797681  
C -0.344239  -3.36518    1.20548     -0.621807   0.357642     0.156014  
C -1.19695   -4.42893    1.47701      0.336714   1.14512     -0.48905   
C -2.5608    -4.26681    1.49434     -0.336784   0.780963     0.0249213 
N -3.42128   -5.34878    1.79184     -1.52594    0.929843    -0.198376  
O -3.04806   -6.48514    1.72177      0.87748   -0.939606    -0.00774719
O -4.57706   -5.04191    2.06462      0.107068  -0.0633671    0.107155  
C -3.0885    -2.97904    1.30651      0.441069  -0.690937     0.295265  
C -2.23953   -1.928      1.15193      0.209012   1.2159      -1.08893   
C  3.04436    0.233584  -1.10741     -0.564333  -0.589911    -0.635209  
C  3.80081    1.30714   -1.50086     -1.10102    0.316546     0.601946  
H  4.19486    5.71146   -1.66754      0.424026   0.786775    -1.04287   
H  4.16905    5.31071    0.0193137   -0.0579313 -0.103116    -0.0318267 
H  2.75528    4.97053   -0.986624    -0.287947   0.442066    -0.17149   
H  5.99159    2.56328   -0.918778     0.0726521  0.947995    -1.05862   
H  6.10508    3.65732   -2.444       -0.0860551 -0.246883     0.102755  
H  6.11633    4.31772   -0.779954     0.449804   0.251651    -0.096753  
H  1.98034    3.6425     0.156482    -0.0352244  0.152617     0.0775721 
H  0.653301   1.78584    0.683462     0.17989   -0.218849    -0.485764  
H  1.45375   -1.72541   -0.623197    -0.502592   0.34898      0.806841  
H -0.536069  -0.0124494  1.05981      0.260902   0.460026     0.00986557
H  0.696683  -3.58143    1.31772      0.460571   0.246467    -0.374305  
H -0.846552  -5.40277    1.62246      0.732697  -1.13287      0.299654  
H -4.13664   -2.82304    1.29215     -0.675919  -0.000838508  0.144691  
H -2.69758   -0.950009   0.956179     0.274374  -0.285138     0.238995  
H  3.35724   -0.738553  -1.46619     -0.036578  -0.122376     0.103139  
H  4.60902    1.16897   -2.16762      0.71398   -0.0633657   -0.24959   
36
Energy=-232.075344584 Properties=species:S:1:pos:R:3:forces:R:3
C  3.6712     0.845376  5.23563   0.438004  -1.10896   -0.688121 
N  2.4618     0.174982  4.84351  -0.389774  -0.659057  -1.61086  
C  1.33505    0.329578  5.75408   1.10113    1.31369   -0.0688022
C  2.27245   -0.127487  3.48974  -0.553418   0.839901   0.874089 
C  3.06752    0.427343  2.47689  -0.192622  -0.690659   0.295801 
C  2.80833    0.160724  1.15213   1.04085    0.942579  -0.260515 
C  1.71684   -0.560372  0.729215 -1.98526    1.78188    0.915321 
C  1.3564    -0.425164 -0.701884  0.25374   -2.02242   -0.898541 
C  0.51837    0.296702 -1.46759   0.668039   2.16244    0.741022 
C  0.222278   0.375935 -2.88985   1.02427   -2.03925   -1.95217  
C  0.137048   1.39689  -3.88464   0.312462  -0.787227   0.781053 
C -0.167059   1.1015   -5.20853  -0.133011  -0.399519   1.06773  
C -0.43787   -0.183428 -5.61137   0.246801  -1.95603    0.967399 
N -0.747281  -0.543037 -6.9453   -0.24297    2.15811   -0.819572 
O -0.517526  -1.6213   -7.41442   0.15106   -1.02499    0.408849 
O -1.18775    0.391752 -7.60602  -0.213459  -0.0692774 -0.228017 
C -0.32818   -1.22121  -4.67166   0.155905   0.622791  -0.538804 
C  0.0778439 -0.932938 -3.4062   -0.819026  -0.487394   0.850014 
C  0.860431  -0.996024  1.76975  -0.0596419 -0.740108  -1.04934  
C  1.13353   -0.860311  3.10637   1.27245    0.326885  -0.776292 
H  3.50611    1.83493   5.55116  -0.313497   1.36633    0.550633 
H  4.40681    0.886894  4.41243  -0.396588  -0.242292   0.574383 
H  4.08697    0.247947  6.02979   0.479237  -0.0132197  0.581052 
H  1.01307    1.42064   5.70131  -0.310133  -1.17874   -0.0190917
H  0.530815  -0.395685  5.6343    0.266329   0.423696  -0.135616 
H  1.81156    0.223008  6.7216   -0.354882  -0.22537    0.536182 
H  3.90026    1.06262   2.7034    0.103604   0.0970947 -0.0575245
H  3.45596    0.682235  0.435393 -0.285162  -0.428565   0.0726006
H  1.95822   -1.26999  -1.10799  -0.541564   0.604205  -0.911784 
H  0.0723561  1.21384  -1.12529  -0.218641   0.185476   1.42197  
H  0.428808   2.40935  -3.70388  -0.136543   0.369338   0.501774 
H -0.258972   1.84286  -5.93945   0.0943692  1.14182   -0.736022 
H -0.55155   -2.22071  -4.94416  -0.0347765 -0.641633  -0.36241  
H  0.0983687 -1.76756  -2.69376   0.193888   0.408471  -0.28482  
H -0.0132025 -1.57968   1.5094   -0.112197   0.119432  -0.170354 
H  0.536655  -1.35923   3.82168  -0.508974  -0.149421   0.428794 
36
Energy=-232.765539513 Properties=species:S:1:pos:R:3:forces:R:3
C -4.29809  -1.06419   1.01179    0.06783     -0.505582   1.52485  
N -3.22925  -2.01782   0.891231   0.881422     0.468853   0.421297 
C -3.64459  -3.33108   0.420733   1.41932      0.751299  -1.32449  
C -1.92333  -1.52598   0.778566  -0.99139     -0.86506   -0.663025 
C -1.64817  -0.178302  0.506734  -0.0128105   -0.413648   0.352772 
C -0.353834  0.255694  0.334713  -0.74938      1.28154   -0.543865 
C  0.727343 -0.593175  0.309087  -0.549652    -0.932324  -0.149972 
C  2.07258  -0.163973  0.0610577  1.3216      -0.215055   0.2833   
C  2.48842   1.0725   -0.267417  -1.11985     -0.214927  -0.0778613
C  3.77991   1.63215  -0.549772   3.06011      0.290083  -0.508027 
C  4.38827   1.90675  -1.8122    -0.49429      0.226825   1.09607  
C  5.71131   2.32218  -1.90915   -0.628515    -0.373362   0.80888  
C  6.50511   2.44964  -0.795461  -0.821616    -0.660278   0.928367 
N  7.855     2.86028  -0.895321   0.721222     1.64524    0.762182 
O  8.73081   2.13049  -1.26393    0.121789    -0.84326   -0.491444 
O  8.05748   4.01294  -0.528183  -0.197201    -0.329856  -0.116963 
C  5.93438   2.22503   0.467826   0.544675     0.588808  -1.02458  
C  4.6105    1.927     0.556492  -0.986619    -1.33983    0.506824 
C  0.402664 -1.96398   0.455439   0.907226     0.148821   0.623466 
C -0.850719 -2.43683   0.746974   0.0263154    1.33845   -0.0408893
H -4.33199  -0.37334   0.219567  -0.177425     0.805956  -1.24919  
H -4.21175  -0.480905  1.94604    0.0520674   -0.229397  -0.169249 
H -5.20346  -1.64599   1.05976   -0.515589     0.149958   0.077089 
H -2.85485  -3.65487  -0.333159  -0.858029    -0.212965   1.10879  
H -3.84931  -4.05048   1.21301    0.277181     0.0306788 -0.0880846
H -4.53422  -3.1398   -0.167883  -0.342603    -0.425584  -0.089931 
H -2.43123   0.549757  0.435326  -0.185183     0.0781329  0.100644 
H -0.247665  1.31738   0.0765277  0.176119    -0.417247   0.32603  
H  2.78196  -1.00055   0.25532   -0.134029     0.828601  -0.617713 
H  1.82304   1.91762  -0.28401   -0.986182    -0.09537   -0.162052 
H  3.8367    1.94025  -2.72737   -0.422287    -0.49502   -0.196286 
H  6.17517   2.49973  -2.82871    0.232764     0.238086  -1.33776  
H  6.52438   2.29341   1.34553    0.417373     0.198758   0.53603  
H  4.22123   1.70872   1.5592    -0.000921873  0.198403  -0.440682 
H  1.2072   -2.68813   0.456097   0.134446     0.0331701 -0.108023 
H -0.985312 -3.45115   1.01132   -0.187889    -0.732899  -0.0565067
36
Energy=-232.563377811 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86471     -0.110192  0.928077  -1.34677    0.740115     0.111679  
N  5.92239     -1.19483   0.949759  -0.368578  -0.132748    -0.569157  
C  6.28053     -2.26789   1.86561   -1.80525    0.746146     0.600948  
C  4.62085     -0.971571  0.484783   0.814533  -0.366096     1.16229   
C  4.1071       0.316346  0.277025   0.346327  -0.483505    -0.25101   
C  2.80086      0.499027 -0.114908   0.492724   1.44305      0.551155  
C  1.89679     -0.531022 -0.223737   0.734741   0.172925     1.54669   
C  0.511402    -0.199298 -0.469852  -1.36591   -1.07809     -1.50905   
C -0.330599     0.732652  0.0120164  0.981146   0.847503     1.02989   
C -1.70869      1.10591  -0.206969  -2.09131   -0.532878    -1.65607   
C -2.76587      1.47345   0.679885   0.90621    0.178485    -0.715104  
C -4.06956      1.645     0.228919   1.11331   -0.471024    -0.280487  
C -4.40665      1.43014  -1.08519    0.8413    -0.388796    -0.467293  
N -5.73492      1.60767  -1.53706   -0.0456404  0.617238    -1.69979   
O -6.67026      1.10032  -0.986373  -0.421949  -0.420697     0.99868   
O -5.84529      2.27779  -2.5584     0.129484  -0.114197     0.206976  
C -3.38953      1.10381  -1.99681   -0.781699   0.647055     0.504846  
C -2.10139      1.04742  -1.56454    0.760968  -1.24173     -0.145936  
C  2.41192     -1.80473   0.120144  -0.994322  -0.125221    -1.11251   
C  3.72975     -2.05786   0.400841  -0.126156   1.34449     -0.398004  
H  7.85372     -0.447878  1.04579    1.14506   -0.578909    -0.0681522 
H  6.67514      0.622349  1.73303   -0.0361847 -0.0420787   -0.0383119 
H  6.73337      0.387128 -0.0184479  0.289131   0.355671    -0.371073  
H  5.32183     -2.54261   2.41541    1.18108   -0.324365    -0.692919  
H  6.80148     -3.1037    1.39958   -0.284902   6.29673e-05  0.00662056
H  6.90525     -1.78927   2.61071    0.353872  -0.283197     0.255459  
H  4.71489      1.18934   0.406759   0.22394    0.101154    -0.00446561
H  2.48141      1.54568  -0.201953  -0.0578146 -0.509616    -0.249112  
H  0.216401    -0.912317 -1.27323   -0.8819     0.346182     0.72227   
H -0.000112676  1.52855   0.655871   1.12089   -0.248861     0.899819  
H -2.59748      1.76495   1.69455    0.37252   -0.345494     0.461167  
H -4.85622      1.88711   0.873011  -0.745334   0.41865      1.07133   
H -3.61871      0.910095 -3.01322   -0.259016   0.0426616   -0.673948  
H -1.34837      0.73779  -2.30054   -0.218081   0.296686     0.369293  
H  1.75746     -2.66373   0.0461603 -0.195317   0.0311769    0.0825578 
H  4.07206     -3.05463   0.479067   0.218899  -0.641751     0.320727  
36
Energy=-232.221619056 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81294   0.787272  -0.952678  -0.152743   -1.3645    -0.519826 
N  6.16277  -0.0204505  0.0428055 -1.84867    -0.546844  -0.10563  
C  6.81555  -0.0681969  1.34535    0.78622     1.18466   -1.14959  
C  4.78893  -0.25565   -0.0886862  0.704914    0.71792    0.819655 
C  3.98325   0.470826  -0.97691    0.403051   -0.633376   0.0998268
C  2.62466   0.259372  -1.02962    0.109762    1.26991   -0.769792 
C  1.95921  -0.577224  -0.165058   0.962863    1.64182    1.52549  
C  0.500497 -0.479284  -0.161478  -1.24645    -2.02101   -0.229727 
C -0.43028   0.419053   0.20776    0.605721    2.30768   -0.248988 
C -1.87887   0.530328   0.168841  -1.62386    -2.21828   -1.08458  
C -2.84325   1.56383    0.371464   0.838925   -0.653322  -0.475463 
C -4.20854   1.30559    0.32992    1.07786    -0.454174   0.01882  
C -4.69111   0.0351556  0.130437   0.904753   -1.86868   -0.0644967
N -6.07128  -0.277899   0.0950519 -0.685491    1.98336   -0.438625 
O -6.50926  -1.39255    0.130351   0.385409   -0.976449   0.194004 
O -6.77909   0.712442  -0.0553819 -0.351934   -0.0270647  0.160914 
C -3.77633  -1.00283   -0.110067  -0.442576    0.610834   0.015213 
C -2.4484   -0.7174    -0.176773   0.462981   -0.787238   0.774605 
C  2.78365  -1.19636    0.805981  -1.19385    -0.842889  -0.393962 
C  4.15191  -1.11308    0.827911  -0.504554    0.614012  -1.33591  
H  6.74984   1.81822   -0.754691   0.0469027   1.52303    0.41227  
H  6.38161   0.623763  -1.95653    0.179945   -0.210515   0.50299  
H  7.83788   0.455956  -0.967832   0.602277    0.123873  -0.17969  
H  7.08901   1.00438    1.61307   -0.545192   -1.08959    0.300318 
H  6.29543  -0.621132   2.12694    0.0182195   0.480361  -0.358854 
H  7.75619  -0.544495   1.09465    0.49915    -0.355224   0.579518 
H  4.40007   1.19959   -1.64287    0.142872    0.0917179 -0.110258 
H  2.07681   0.91266   -1.72113   -0.00120773 -0.498353   0.216213 
H  0.234738 -1.4747    -0.584975  -0.839985    0.503652   0.419138 
H -0.182483  1.43737    0.450346   1.50412     0.293435   0.556873 
H -2.58147   2.59866    0.430448   0.473744    0.286157   0.384003 
H -4.92312   2.0482     0.503664  -0.65673     1.17652    0.141613 
H -4.11418  -1.9981    -0.245929  -0.397596   -0.595863  -0.21356  
H -1.76849  -1.56789   -0.314534  -0.336959    0.493704  -0.103673 
H  2.32719  -1.87758    1.51256   -0.189418    0.10137    0.0995684
H  4.70968  -1.73687    1.47338    0.30753    -0.260633   0.561593 
36
Energy=-232.222004541 Properties=species:S:1:pos:R:3:forces:R:3
C  5.22585  -1.57296   -3.95682   -0.995527  -1.04641     0.719089  
N  5.21043  -0.873698  -2.70131   -0.902485   0.0226754   0.459308  
C  6.1965    0.192575  -2.60452   -1.73114    0.734784   -0.010784  
C  4.0555   -0.929251  -1.91194    0.909403   0.875529   -0.778867  
C  2.82931  -1.39721   -2.40519    0.369083  -0.263399    0.667017  
C  1.699    -1.37294   -1.62094   -0.928884  -0.375184   -1.14541   
C  1.66338  -0.804533  -0.369606  -0.263593   3.67002     0.680299  
C  0.377195 -0.26141    0.230151   0.550301  -2.80207     0.00689665
C  0.108628  0.674132   1.15877    1.32087   -0.465654   -0.795395  
C -1.03087   0.833408   2.00763   -2.60658   -0.202508    1.44758   
C -1.39244   0.0170174  3.12208    0.114276   0.850321   -0.633434  
C -2.5792    0.216864   3.81785    0.297799   0.322436   -0.850032  
C -3.47669   1.18529    3.43925    0.634589   1.58221    -1.09071   
N -4.68523   1.44822    4.12774   -0.999496  -2.06344     0.67671   
O -4.90409   2.48397    4.68886    0.327093   1.00857    -0.180881  
O -5.44177   0.484614   4.18707    0.0182185  0.144284   -0.0925954 
C -3.14169   2.03371    2.37152    0.0329    -0.402884    1.01387   
C -1.92945   1.89958    1.77001    0.684161  -0.31704    -1.59529   
C  2.88561  -0.222977   0.0474051 -0.140682  -0.441285    0.820515  
C  4.06665  -0.323445  -0.641504  -0.867548  -0.881008   -0.456756  
H  5.5997   -0.982771  -4.74292    0.558091   0.723642   -0.961542  
H  4.21848  -1.91215   -4.2579     0.669287   0.107986    0.102329  
H  5.84088  -2.4428    -3.79679    0.38971   -0.602445   -0.403129  
H  5.62234   1.13032   -2.30815    1.0526    -0.862571    0.169226  
H  7.0543   -0.0421301 -1.97504   -0.23457    0.132786    0.104488  
H  6.50368   0.362644  -3.62982    0.540127   0.207823    0.00879062
H  2.73917  -1.79376   -3.39664   -0.14303   -0.114708   -0.0448353 
H  0.780134 -1.7141    -2.11532    0.220629   0.0517423   0.418329  
H -0.361486 -1.0425    -0.0615456 -0.181717   0.82304     0.705877  
H  0.744833  1.5271     1.31664    0.846107  -0.00520738 -0.115307  
H -0.724946 -0.692146   3.563      0.337759  -0.436202   -0.359482  
H -2.86719  -0.39131    4.61752   -0.0212353 -0.86828     1.06953   
H -3.82091   2.77665    2.04007   -0.430869   0.554358   -0.0640343 
H -1.73341   2.54936    0.907495   0.112665  -0.209977    0.396967  
H  2.93268   0.232827   1.02807   -0.172351   0.128824   -0.0195306 
H  4.97078  -0.0152231 -0.189391   0.634029   0.419251    0.131203  
36
Energy=-232.185496307 Properties=species:S:1:pos:R:3:forces:R:3
C  6.47913   2.37413    0.0721859 -1.75609     0.303636  -0.295996 
N  5.90931   1.34849    0.901775  -0.306281    0.315815  -0.0508247
C  6.3255    1.43065    2.29876    1.50961    -0.75965   -1.13375  
C  4.70005   0.758242   0.515305   0.303605    0.802794   0.960946 
C  3.87317   1.31441   -0.470987   0.622999   -0.46733    0.142952 
C  2.65889   0.743792  -0.776258  -0.079167    1.23248   -0.684332 
C  2.13151  -0.319603  -0.0825473  0.290973    1.84806    1.63523  
C  0.718753 -0.616366  -0.328782  -0.714638   -2.05171   -0.379692 
C -0.476709 -0.0716649 -0.0391922  2.07746     0.344076   0.361088 
C -1.81196  -0.552229  -0.231979  -2.60956    -1.75481   -0.668299 
C -2.55741  -1.43126    0.611126   0.298708    0.896916  -0.690703 
C -3.80814  -1.91121    0.239992   0.640545    0.465717  -0.528009 
C -4.36637  -1.59161   -0.973644   0.681364    1.69876   -0.877247 
N -5.64767  -2.02909   -1.38649   -0.39802    -2.35392    0.447857 
O -6.58649  -1.2909    -1.48247   -0.052323    1.01284   -0.216065 
O -5.7362   -3.2435    -1.534      0.0621984   0.215304  -0.100609 
C -3.68224  -0.700192  -1.81592   -0.675893   -0.371949   0.864569 
C -2.51194  -0.151097  -1.39377    1.78658     0.0375701 -0.474737 
C  2.9321   -0.775539   0.993157  -0.900566   -1.0653    -0.652166 
C  4.19716  -0.322099   1.26437   -0.350527    0.647056  -1.31619  
H  7.49857   2.52577    0.28146    1.263      -0.0715785  0.212028 
H  5.9732    3.34699    0.206644   0.00970266 -0.0109055 -0.0492785
H  6.33414   2.05648   -0.946912   0.222429    0.0616279 -0.511755 
H  7.34609   1.93409    2.25625   -1.4383     -0.316475   0.543199 
H  5.63345   1.85029    3.02823    0.0386913   0.231437  -0.325036 
H  6.53376   0.38971    2.51689    0.0751651  -0.210642   0.901111 
H  4.16477   2.18796   -1.01892    0.16383     0.152798  -0.0777932
H  2.06502   1.28254   -1.52604    0.11117    -0.490947   0.189028 
H  0.818584 -1.57479   -0.887621  -1.19756     0.13408    0.433904 
H -0.575488  0.929608   0.341494   0.682835    0.457115   0.530248 
H -2.26613  -1.65934    1.61413    0.613927   -0.194938   0.155706 
H -4.35079  -2.57629    0.836225  -0.492168   -0.736848   1.05394  
H -4.07449  -0.450013  -2.76813   -0.385496    0.238521  -0.539495 
H -1.98772   0.498443  -2.10643   -0.162468   -0.119809   0.422448 
H  2.58291  -1.61822    1.57593   -0.222149    0.033442   0.0636862
H  4.79933  -0.825627   1.97196    0.286396   -0.153216   0.654038 
36
Energy=-232.759053772 Properties=species:S:1:pos:R:3:forces:R:3
C  0.338985   4.43551   3.58362   0.628628   0.516181   1.27363  
N  1.16557    3.27999   3.80233   0.290893   0.617786  -1.08292  
C  1.21439    2.87394   5.20038   1.30381   -1.85089   -1.28808  
C  1.41535    2.44842   2.70408  -0.516443  -0.0881484  1.53269  
C  0.679408   2.53344   1.51371   0.602195   0.062516   0.268185 
C  0.907031   1.65389   0.480348 -1.41759    0.65662   -0.280823 
C  1.77139    0.588962  0.575181 -1.36119   -0.0268861  1.31047  
C  1.76884   -0.374838 -0.507079  2.00633   -0.676777  -0.342429 
C  0.82094   -1.05782  -1.17395   0.249596   0.963804   0.649672 
C  1.00373   -2.00249  -2.2278    0.883191  -1.98326   -1.26418  
C  1.98087   -3.04339  -2.25865  -0.700883   0.233042  -0.28265  
C  2.09589   -3.90366  -3.34453  -0.342571   1.04855    0.547241 
C  1.299     -3.76569  -4.45475  -0.707458   0.544717   0.112341 
N  1.40702   -4.65742  -5.54688  -1.22332    0.738455  -1.1219   
O  2.37215   -5.35123  -5.69741   1.00107   -0.592216   0.397925 
O  0.478753  -4.62302  -6.34785   0.0709426 -0.12646    0.147993 
C  0.300609  -2.77814  -4.44877   0.522829  -0.742339   0.164163 
C  0.125512  -2.01558  -3.33649  -0.0452813  1.64668    0.441307 
C  2.40165    0.453281  1.83626   0.962499  -0.412267  -1.11232  
C  2.30134    1.3652    2.85502  -0.693399   0.471185  -1.2748   
H -0.0246374  4.50497   2.59925  -0.439281   0.151724  -0.833683 
H  0.902552   5.36382   3.78644  -0.0381388 -0.190431   0.0832913
H -0.468918   4.36948   4.29314  -0.672671   0.283744   0.143749 
H  2.11808    2.18254   5.247    -0.917524   1.11968    0.682079 
H  1.21385    3.68326   5.92987   0.301062  -0.0844295 -0.490004 
H  0.356735   2.2263    5.34003  -0.440442  -0.146763   0.590959 
H -0.0694888  3.28651   1.37092  -0.0792187  0.0431005 -0.149309 
H  0.245387   1.77184  -0.387652  0.534236  -0.117642   0.142982 
H  2.85024   -0.448949 -0.763821 -0.68826   -0.941525  -0.355444 
H -0.228473  -0.858273 -1.0469   -0.250199   0.305879   0.541082 
H  2.5782    -3.30418  -1.41126   0.290638   0.445759   0.38351  
H  2.82466   -4.65139  -3.39015   0.938088  -0.978848   0.267683 
H -0.316607  -2.63076  -5.29758  -0.419294  -0.0851424 -0.542881 
H -0.631116  -1.22286  -3.39733   0.189683  -0.374476   0.195365 
H  3.10444   -0.357709  1.97786  -0.0758352 -0.190917  -0.0761189
H  2.93233    1.287     3.69917   0.253295  -0.240008   0.621217 
36
Energy=-232.039412454 Properties=species:S:1:pos:R:3:forces:R:3
C  5.77157  -2.92083   -1.86397    0.385396  -1.48864    0.452719 
N  5.11739  -2.9433    -0.584142  -0.954473   0.164445  -0.244333 
C  5.99712  -3.13882    0.558855  -0.847643   1.73545    0.0183482
C  3.85359  -2.34783   -0.493207   1.16322    0.0895671  0.554595 
C  3.34419  -1.50814   -1.49383   -0.119273  -0.731748   0.333412 
C  2.12696  -0.885549  -1.33888    0.418488   0.698996  -1.1469   
C  1.39027  -0.951219  -0.179929   2.06015    1.12021    1.47731  
C  0.311326  0.0456367 -0.0395227 -1.77118   -0.867438   0.128864 
C  0.155665  1.30474    0.407827   1.30484   -1.02267   -2.00455  
C -1.0228    2.14096    0.39455   -3.26506   -0.0137746  0.220315 
C -1.88243   2.59048   -0.653387   0.489678  -0.794496   0.938156 
C -3.05789   3.28272   -0.385917   0.981136  -0.102339   0.590789 
C -3.42554   3.59963    0.899021   1.21783   -0.290968   0.620728 
N -4.61589   4.31418    1.16956   -1.54313   -0.734771   1.07416  
O -4.72833   5.48932    0.964794   0.448001   0.706396  -0.524679 
O -5.50543   3.63687    1.67392    0.343755   0.0984147 -0.183069 
C -2.62672   3.14353    1.96013   -0.892358   0.351054  -0.776188 
C -1.53907   2.37293    1.69081    1.69292    0.328107   0.142803 
C  1.99431  -1.69997    0.859522  -1.41734    0.0971934  0.0185572
C  3.14314  -2.43477    0.718749  -0.317932   0.372727  -1.37129  
H  5.41001  -2.16854   -2.50379   -0.128307   0.867572  -0.626584 
H  5.64052  -3.88338   -2.39011    0.0572866  0.0860891  0.122012 
H  6.82106  -2.7876    -1.66074    0.511973   0.132855  -0.464011 
H  5.75668  -2.2998     1.29036    0.201732  -1.3234    -0.289072 
H  5.97033  -4.14247    0.982088  -0.16672    0.203503   0.10368  
H  6.9844   -2.9057     0.177491   0.417799  -0.277784   0.354917 
H  3.87924  -1.33568   -2.40615   -0.0916282  0.0296917 -0.16108  
H  1.84043  -0.210329  -2.15563   -0.190995  -0.319234   0.368456 
H -0.547704 -0.579621  -0.374123  -0.397387   1.14071    0.365011 
H  0.989111  1.96654    0.564703   0.757768  -0.351026   0.54901  
H -1.74689   2.30988   -1.67601    0.563404  -0.0128851 -0.31186  
H -3.68078   3.64028   -1.14516   -0.609695   0.211683  -1.21632  
H -2.86999   3.38913    2.96195   -0.324226   0.0758332  0.638447 
H -0.916402  2.08394    2.54718   -0.293576  -0.122809  -0.398675 
H  1.46374  -1.80307    1.79736   -0.0665989  0.219709   0.0693702
H  3.44047  -3.1032     1.48141    0.382142  -0.276227   0.57695  
36
Energy=-232.844504903 Properties=species:S:1:pos:R:3:forces:R:3
C  2.86938   -0.458056   5.48061   0.323566  -1.55225    0.288517  
N  3.62336   -0.751221   4.29278   0.249757   0.658465  -1.06947   
C  4.70675   -1.71395    4.43453  -1.4113    -0.573945   0.295582  
C  3.02853   -0.479487   3.05488   0.572121  -1.01125    0.938743  
C  1.65487   -0.234012   2.91835   0.44733    0.253058  -0.180619  
C  1.09405   -0.0386738  1.67715  -1.49978   -0.0551321  0.72393   
C  1.79778   -0.173386   0.503776  1.21599   -0.662498  -0.357074  
C  1.29717   -0.0477944 -0.836272  0.144613  -0.0226056 -0.770202  
C  0.109243   0.503459  -1.1439   -1.86511    1.94917    0.451378  
C -0.613942   0.876374  -2.34773   1.18759   -0.613837  -2.27411   
C -1.81029    1.59394   -2.65281   0.939862  -0.192383   0.270162  
C -2.28221    1.70442   -3.95569   0.785846  -0.578876   0.973751  
C -1.6385     1.09418   -5.00446   0.749549  -0.290525   0.0948424 
N -2.11325    1.22749   -6.32977   1.29341   -1.02001   -0.73283   
O -3.24134    1.55722   -6.56262  -1.15053    0.569828   0.261474  
O -1.31132    0.927163  -7.2079   -0.0519189  0.150444   0.0292607 
C -0.438265   0.410234  -4.75202  -0.480913   0.574123  -0.17826   
C  0.0711123  0.403128  -3.49114   0.131177  -1.19303    0.0375917 
C  3.15261   -0.551058   0.670354  0.279202   0.581048  -0.472475  
C  3.78865   -0.641962   1.88144  -1.23702    0.395153   0.0249937 
H  2.82276    0.573833   5.67826  -0.159582   1.41049    0.0615486 
H  3.32336   -0.936856   6.36671  -0.186821   0.142804  -0.414439  
H  1.88487   -0.872311   5.34055  -0.597048  -0.100924   0.451483  
H  4.26253   -2.74405    4.23849   0.924855   0.844174  -0.231727  
H  5.60565   -1.48235    3.86402  -0.332792  -0.183567  -0.0182175 
H  4.90755   -1.6918     5.49929   0.645023  -0.127857   0.0333692 
H  1.00788   -0.181827   3.77101  -0.0708318  0.115883   0.11912   
H  0.0045776  0.0959934  1.67288   0.467816   0.153392  -0.221504  
H  2.0101    -0.4031    -1.61495  -0.725845   0.222699   0.572523  
H -0.500105   1.00272   -0.411322  0.246096  -0.394193   1.45835   
H -2.32914    2.19021   -1.933    -0.179723  -0.160328   0.637921  
H -3.17064    2.20361   -4.18764  -1.09547    0.821705   0.00299663
H  0.0717573 -0.090035  -5.53481   0.289734  -0.16117   -0.646895  
H  0.982425  -0.18739   -3.3318   -0.413473   0.458359  -0.115544  
H  3.76952   -0.664101  -0.211866 -0.0745701 -0.0613913 -0.102998  
H  4.83817   -0.759579   1.92038   0.639181  -0.345039   0.0588214 
36
Energy=-232.815580843 Properties=species:S:1:pos:R:3:forces:R:3
C -2.2138    4.60724    1.42721    0.0487124  -0.249773   -0.179198  
N -2.23412   3.49815    0.48019   -0.443346    0.911305    0.262656  
C -3.26078   3.47092   -0.535117  -0.113463   -1.07747    -0.00547913
C -1.25611   2.53381    0.485609   0.502029   -1.42461    -0.380315  
C -0.405437  2.36013   -0.642307  -1.37836    -0.413103    0.32755   
C  0.466318  1.30215   -0.711499  -0.486847   -0.144677   -0.771074  
C  0.540225  0.364829   0.330539   1.03652    -0.126815   -0.163728  
C  1.54149  -0.690159   0.305071  -0.195381    0.148381   -0.494183  
C  2.7165   -0.741376  -0.378044  -1.36632    -0.177087    0.863652  
C  3.55484  -1.89238   -0.36657    1.48889    -0.0521014  -0.589892  
C  3.29132  -3.09299    0.31012   -0.5818      0.619092   -0.426914  
C  4.10281  -4.17687    0.191116   0.496935   -0.212706   -0.460394  
C  5.22719  -4.11148   -0.611224   0.249988    0.973683   -0.53285   
N  6.10545  -5.2223    -0.707564   1.0837      0.85077    -0.168525  
O  5.72999  -6.31941   -0.381291  -0.384563   -0.502099    0.1308    
O  7.24958  -4.95963   -1.06639   -0.307479   -0.330331   -0.0563637 
C  5.54435  -2.90748   -1.29254    0.00858982 -0.0107899   0.835593  
C  4.77787  -1.77843   -1.13012   -1.67937    -1.67719     0.988633  
C -0.312589  0.488579   1.4345    -0.0936761   0.363185    0.773519  
C -1.2254    1.52844    1.49506    0.694236    1.40862     0.0989738 
H -1.30489   4.4562     2.03786   -0.845382    0.0926275   0.234327  
H -3.17589   4.84441    2.01399    1.34327    -0.835053   -0.709781  
H -1.99449   5.45623    0.79561   -0.119468    0.88245     0.0647914 
H -4.15407   3.24218    0.0369067 -0.821174    0.473865   -0.177534  
H -3.43004   4.29697   -1.2542     0.495952   -0.00914146  0.769905  
H -3.11371   2.55538   -1.12103    0.193709    0.222802   -0.149135  
H -0.613449  2.89131   -1.56255    0.203913    0.476403    0.316075  
H  0.888773  1.16597   -1.72429    0.386298   -0.238661    1.05242   
H  1.2292   -1.55454    0.863605   0.152454   -0.169313    0.279032  
H  3.06756   0.0730867 -0.968527  -0.0222302   0.517923   -0.170127  
H  2.37121  -3.25231    0.835681  -0.191546    0.288653    0.305172  
H  3.87977  -5.09163    0.678484  -0.142585   -0.600093    0.371348  
H  6.46261  -2.82162   -1.82916    0.337206   -0.282133   -0.375496  
H  4.94534  -0.868444  -1.64231    0.39807     0.492231   -0.311559  
H -0.235217 -0.159649   2.33669   -0.0131676   0.230078   -1.07391   
H -1.80409   1.73865    2.40201    0.0656955  -0.418911   -0.477984  
36
Energy=-231.983043868 Properties=species:S:1:pos:R:3:forces:R:3
C  2.10307    2.86221    4.90278   0.456504   1.26387    -0.219337 
N  2.90727    2.76914    3.68536  -1.501     -0.173076   -1.02862  
C  4.19264    3.41348    3.47635   0.445164  -0.492793    2.6262   
C  2.46242    1.97938    2.65343  -0.0992092 -0.831832   -2.05011  
C  3.17634    0.805521   2.28145   0.0858219  1.51439    -0.24642  
C  2.83249    0.0981023  1.15655   1.04315    0.375335   -0.403729 
C  1.76632    0.515864   0.344986 -0.637346  -0.765797   -0.123915 
C  1.33932   -0.43024   -0.687381 -0.628406   0.710631   -0.141028 
C  0.0836927 -0.626064  -1.17211   2.11461   -0.317153    1.07334  
C -0.171032  -1.61618   -2.16991  -1.33763    0.358575   -1.64994  
C  0.504062  -2.82067   -2.41944  -0.162309   0.789555    1.04608  
C  0.116999  -3.66867   -3.40867  -0.625974  -0.0839197  -0.742868 
C -0.967552  -3.34961   -4.20505  -0.864387   1.63092    -0.0765378
N -1.36343   -4.16034   -5.30225   1.13779   -1.21642     0.284785 
O -2.52764   -4.28725   -5.58435  -0.507908   0.414085   -0.176561 
O -0.449688  -4.78523   -5.83269  -0.353538   0.241962   -0.0732483
C -1.66213   -2.12849   -4.00298   0.688403  -0.0909991  -0.146734 
C -1.2444    -1.224     -3.0564    1.18509   -2.18155     0.903534 
C  1.07137    1.68891    0.664908 -0.836311   0.0482162   0.401134 
C  1.43701    2.43332    1.77413  -0.0914989 -0.810661    1.31826  
H  2.7366     2.50094    5.73342  -0.729658  -0.422018   -0.0548546
H  1.01367    2.48891    4.90681   2.09833    0.130791   -0.431326 
H  2.08397    3.93771    5.0064   -0.691068   0.672904    0.864507 
H  4.83458    2.58561    3.75926   1.36979    0.0778972  -0.506176 
H  4.57862    3.95157    2.58777  -1.29513   -0.691725    0.0993563
H  4.28849    4.09127    4.3334    0.0858379  0.369645   -0.206867 
H  4.14724    0.603425   2.71594  -0.371297  -0.179816    0.484633 
H  3.60182   -0.642424   0.869318 -1.14031   -0.00339392 -0.139821 
H  2.15317   -0.985681  -1.11838   0.0732416 -0.300337   -0.0691126
H -0.76608   -0.123939  -0.770836 -0.243584   0.446346    0.102556 
H  1.2618    -3.18856   -1.75712   0.346741   0.279748    0.286208 
H  0.610628  -4.59295   -3.57018   0.37351   -0.590123   -0.111901 
H -2.43287   -1.8325    -4.67891  -0.468406  -0.179295   -0.30289  
H -1.74627   -0.319172  -2.83762  -0.359082   0.572768   -0.179013 
H  0.156337   2.01907    0.122843  1.03195   -0.401032    0.0887884
H  0.829477   3.27149    2.13468   0.40811   -0.1657     -0.498372 
36
Energy=-232.195480616 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8576    1.32902   -0.360614  -0.601206   0.104682  -0.324534 
N  6.07871   0.1915     0.120519   1.46615   -0.358826   1.25714  
C  6.76062  -0.852724   0.850431   0.265361  -0.594278  -0.907082 
C  4.70935   0.124894   0.0374938 -1.65676   -0.506978  -0.0172485
C  3.91323   0.108176   1.21729    0.985449  -0.96251   -0.856508 
C  2.56073  -0.11664    1.1519     0.158624  -0.923079   0.375282 
C  1.9292   -0.33529   -0.0822928  0.284982   1.03766    0.257481 
C  0.473368 -0.418899  -0.0664611 -1.47321    0.452469  -0.606501 
C -0.466274  0.553195  -0.214851   1.66038   -1.07134   -0.470543 
C -1.88475   0.375683  -0.284181  -1.47449    0.0967638  1.0545   
C -2.51459  -0.725774  -0.88327    1.05405    0.141992   0.614492 
C -3.84325  -0.965595  -0.726284  -0.804182   0.283956   0.387428 
C -4.61302  -0.107853   0.0379142  0.464483   1.93273    0.306813 
N -6.02092  -0.268751   0.140862   0.150458  -1.79019    0.372283 
O -6.72976   0.6078     0.565456   0.0151534  0.520495  -0.0575753
O -6.40753  -1.40115   -0.132976  -0.362122   0.396505  -0.154364 
C -4.02029   1.03264    0.639863   0.0199682 -0.0364779 -0.954165 
C -2.69497   1.33337    0.435665   0.358364  -2.29953   -0.991572 
C  2.69357  -0.363503  -1.25545   -0.185869   0.585783  -0.436933 
C  4.06505  -0.179756  -1.19651    0.664668   1.36989    0.740139 
H  6.80588   1.21978   -1.45935    0.948967   0.390977   0.177356 
H  7.9011    1.55676    0.0699803 -1.7001    -1.00836   -0.658459 
H  6.21434   2.16539   -0.127176   0.148841   0.843297   0.0594605
H  7.70721  -0.883626   0.320799   0.68133   -0.140296   0.535776 
H  6.90125  -0.852618   1.94967   -0.202949   0.617479  -0.442233 
H  6.30696  -1.81441    0.5812    -0.285587   0.0265993  0.27142  
H  4.38566   0.0072758  2.18626    0.149986   0.597274  -0.118326 
H  2.11732  -0.327949   2.14261   -0.460001   0.500019  -0.953063 
H  0.149551 -1.43227    0.0912088 -0.463888  -0.326443   0.0316667
H -0.208469  1.5782    -0.349654   0.665005   0.55111    0.0953078
H -1.954    -1.49727   -1.37185    0.459193   0.0932632 -0.308588 
H -4.30626  -1.81811   -1.15394   -0.313378  -0.53783   -0.352741 
H -4.62904   1.74964    1.14372   -0.430383   0.0565701  0.381913 
H -2.19385   2.14635    0.889973   0.0992245  0.640464   0.291809 
H  2.24314  -0.431063  -2.27165    0.0928905 -0.227479   1.06986  
H  4.67143  -0.0524662 -2.10079   -0.379411  -0.456348   0.33031  
36
Energy=-231.609591183 Properties=species:S:1:pos:R:3:forces:R:3
C -4.04837   2.2956    1.15355    -0.0387611 -1.05126   -6.15801e-05
N -3.34881   1.84884  -0.0513032  -1.67046    1.87047    1.01679    
C -4.0369    1.99828  -1.31317     1.38388   -0.0893355 -1.09992    
C -2.03597   1.44778  -0.00550095  1.5116    -0.612257  -0.871011   
C -1.02022   2.22454  -0.630718   -1.0237    -1.09284   -0.463882   
C  0.266283  1.75594  -0.727643   -0.100709   0.0161136 -0.924083   
C  0.611671  0.49747  -0.211093    0.854259   0.0915472  0.724023   
C  2.03334   0.165049 -0.0715225   0.619768  -1.73209   -0.244296   
C  2.52691  -1.10231  -0.0612817  -0.709334  -1.06284   -0.37852    
C  3.84778  -1.73565   0.0825878   1.38159    3.12206    1.04839    
C  4.55051  -2.65997  -0.705205   -1.6742     0.79716   -0.0821811  
C  5.90098  -2.79126  -0.624694    0.904667   0.219046   0.815074   
C  6.61888  -2.00354   0.256442   -1.0178     1.04401    1.10597    
N  8.02149  -2.14675   0.427209    0.607085  -1.42972   -0.533165   
O  8.75887  -1.22855   0.173673    0.0506773  0.542139   0.252922   
O  8.3984   -3.27488   0.730568   -0.191323   0.611011  -0.0234015  
C  5.94378  -1.0744    1.0903      0.0844296 -0.884717   0.0823633  
C  4.57312  -0.975768  1.07669     0.699157  -1.44592   -2.01067    
C -0.375583 -0.305091  0.374201   -0.28972   -0.17749    0.665699   
C -1.68542   0.140187  0.439496   -0.330693   1.35245    0.724202   
H -5.11336   2.3115    0.857935    0.525775   0.622009   0.493154   
H -3.69035   3.19369   1.77919    -0.37852   -0.926107  -1.45434    
H -3.93369   1.4063    1.75669    -0.212124  -0.0280419  1.19073    
H -4.23452   0.977312 -1.62311    -0.810587  -0.288906  -0.312289   
H -4.91732   2.65425  -1.4637      0.651626  -0.414381   0.887738   
H -3.26793   2.31798  -2.02704    -0.216111   0.338616  -0.334325   
H -1.29182   3.06013  -1.26341    -0.0882323  0.291412   0.558266   
H  0.882871  2.35048  -1.427       0.299502  -0.587733   0.959733   
H  2.72103   0.989072 -0.00293792  0.0984226  0.22088   -0.200989   
H  1.89532  -1.95945  -0.102074   -1.51568   -0.127324  -0.457943   
H  4.07393  -3.20034  -1.49834    -0.509339  -0.140589  -0.0925276  
H  6.42951  -3.46782  -1.24676     0.267515  -0.504278  -0.408719   
H  6.48118  -0.539551  1.84109     0.488987   0.342119   0.112322   
H  4.02261  -0.27562   1.64693    -0.0945848  0.366217   0.535171   
H -0.149445 -1.26537   0.890789    0.0667735  0.809873  -0.746212   
H -2.45048  -0.394119  1.01467     0.376168  -0.0613091 -0.53401    
36
Energy=-231.788460383 Properties=species:S:1:pos:R:3:forces:R:3
C  2.96191   -5.47239  -1.30721   -0.828679   0.407708    0.359556
N  2.70899   -4.61987  -0.147608  -0.383079  -0.147256    0.216215
C  2.88038   -5.10806   1.20938    1.60882   -1.81101    -0.607546
C  2.36553   -3.2939   -0.249336  -0.709833   1.88209     0.260873
C  3.25179   -2.27985   0.211356  -1.0689    -1.14626     0.580834
C  2.85578   -0.966511  0.260305  -0.160282   0.193911    0.970005
C  1.56517   -0.591368 -0.144028   0.470561  -0.212787   -0.585586
C  1.18713    0.806636 -0.35076   -0.91878    0.774231    1.73634 
C  0.634803   1.58288   0.619962   0.0116942 -1.74898    -2.49586 
C  0.0948793  2.87577   0.315158   0.817179   2.18969     1.15263 
C -0.705992   3.32167  -0.747193   0.325094  -1.38531     0.703658
C -1.1146     4.61437  -0.844415   0.0195305  0.863926    0.490348
C -0.736006   5.53135   0.118956   1.46575   -0.235039    1.2773  
N -1.06065    6.91027   0.0112341 -1.43101   -0.327855   -1.02411 
O -0.902486   7.66316   0.938174   0.431057   0.129398    0.346912
O -1.60972    7.21524  -1.04342    0.338729   0.337692    0.254375
C  0.0953425  5.12744   1.19604    0.227216  -0.0174693  -0.711924
C  0.578459   3.84333   1.27524   -2.10734   -0.274474   -1.64204 
C  0.658989  -1.57287  -0.564542  -0.13073   -0.161086   -0.682699
C  1.03426   -2.90598  -0.577892   1.34629   -0.471017   -0.823372
H  2.02814   -6.05825  -1.38894    0.785869  -0.755924   -0.332607
H  3.93882   -6.07141  -1.42118   -1.43644    0.849446    0.82415 
H  2.91888   -4.75435  -2.11366    0.247831  -0.00070493 -0.538966
H  3.96513   -5.13369   1.22172    0.716098  -0.0733453   1.43683 
H  2.46504   -4.70896   2.15611   -0.0760586  0.513662   -1.39419 
H  2.61873   -6.17226   1.16311   -0.383191  -0.0505675   0.245277
H  4.13865   -2.55075   0.770258   0.189947  -0.16189    -0.573727
H  3.55108   -0.335135  0.843976  -0.686803   0.275223   -0.910125
H  1.31722    1.2219   -1.33426    0.0327034  0.00258845 -0.202955
H  0.458192   1.22093   1.60641    0.186825  -0.222569    0.44562 
H -1.14278    2.63853  -1.44771    0.240637  -0.479124   -0.203971
H -1.74732    4.9373   -1.63145   -0.381087   0.190325   -0.553253
H  0.471963   5.85199   1.88286   -0.131999   0.487809    0.306681
H  1.16791    3.47902   2.07417    0.49237    0.0498751   0.485698
H -0.340969  -1.33245  -0.991638   0.854793   0.124594    0.673176
H  0.40566   -3.67978  -1.03365    0.0252245  0.410491    0.516456
36
Energy=-231.181794348 Properties=species:S:1:pos:R:3:forces:R:3
C  4.51852   3.3934    -3.28881  -0.286429   0.740576     0.880582  
N  3.18336   3.56597   -2.71593   0.0622181 -0.230702     0.596631  
C  2.32366   4.69753   -3.01515   1.10819    0.453747    -2.3923    
C  2.61222   2.59354   -1.93192  -1.13039   -1.09414      1.4415    
C  1.48213   1.86245   -2.39496   0.387203   1.40834      0.618231  
C  0.808916  1.00343   -1.56252  -0.898616   0.710573     0.0633663 
C  1.21992   0.824711  -0.232481  0.674692  -0.633277    -0.167225  
C  0.550493 -0.245037   0.503818  0.0425084 -1.2911       1.27176   
C  1.07135  -1.37693    1.04919   1.69086   -0.570037    -0.288521  
C  0.539566 -2.58845    1.7086   -3.46239    1.95667     -0.385669  
C  1.02306  -3.53133    2.6284    0.839678   1.57747     -0.876406  
C  0.186847 -4.31192    3.36251  -0.971479  -0.111909     0.0682392 
C -1.18204  -4.19088    3.20837  -0.32106    0.840379    -0.831769  
N -2.067    -5.02862    3.93612  -0.892813  -0.289368    -0.921612  
O -1.7305   -5.47724    5.00223   0.305918  -0.0668987    0.494721  
O -3.1219   -5.30183    3.37105   0.275452   0.188684     0.409506  
C -1.71207  -3.26766    2.26968   0.313589  -0.811919    -0.386864  
C -0.884677 -2.52011    1.46642   1.05857   -1.56076      1.99621   
C  2.30433   1.56043    0.261594  0.715843  -0.474972     0.148593  
C  2.96457   2.46119   -0.557497  0.578873  -0.573022    -1.42215   
H  4.80179   4.40815   -3.62329   0.119002  -0.78174     -0.467298  
H  4.77343   2.53833   -4.01684  -1.04874    1.34346      0.708562  
H  5.07547   3.22828   -2.37757   1.02899   -0.424508     0.0240845 
H  2.08809   4.43703   -4.04187  -1.31351    0.748689    -0.686223  
H  1.43384   5.06638   -2.46719   0.887356  -1.23898      0.227237  
H  3.00558   5.54798   -3.13696  -0.113398   0.31188      0.36073   
H  0.98128   2.16259   -3.30673   0.507525  -0.278165    -0.255645  
H -0.16562   0.686545  -1.97799   0.726882  -0.547985     0.698224  
H -0.499415 -0.0468877  0.626538 -0.400468   0.0162675    0.00874353
H  2.09813  -1.64034    0.941388  1.29146    0.963527    -0.459443  
H  2.06053  -3.57934    2.89206   0.479532   0.100568    -0.283181  
H  0.557889 -4.99862    4.08003   0.303045  -0.466318     0.434966  
H -2.76096  -3.24407    2.07527  -0.553327  -0.0076591    0.308509  
H -1.2241   -1.79112    0.779531 -0.509737   0.0111274   -0.355044  
H  2.74185   1.39221    1.27175  -0.825604   0.0815996   -0.734941  
H  3.89976   2.9442    -0.251317 -0.669424  -9.74244e-05  0.153896  
36
Energy=-231.751048762 Properties=species:S:1:pos:R:3:forces:R:3
C  6.46663  -2.54209    0.469597  -0.095561   -0.939236   0.416826 
N  5.25352  -2.39947    1.2743    -0.618355    1.59555   -0.0600521
C  5.14624  -2.78892    2.66453    1.41939    -1.16114   -0.425104 
C  4.18405  -1.70367    0.765777  -2.04284     0.739124  -0.268357 
C  3.78881  -0.463152   1.34101   -0.264851   -1.48317    0.243721 
C  2.6318    0.160479   0.94541   -0.502692   -0.153872   0.951231 
C  1.80954  -0.41102   -0.0380324  0.156386    0.700722  -0.606752 
C  0.660215  0.280974  -0.605802  -0.821715    0.65004    1.14422  
C -0.105519  1.21293    0.0226994  0.345353   -2.91554    0.108711 
C -1.43271   1.59161   -0.423456   0.00771949  2.18582   -1.92518  
C -2.72476   1.04978   -0.346891   1.68275    -0.177667   0.999444 
C -3.80413   1.69177   -0.866781  -0.261389    0.946693  -0.434455 
C -3.6429    2.91205   -1.49701    1.77101     0.628749  -0.737596 
N -4.72688   3.56889   -2.13901   -1.214      -0.494006   1.25697  
O -4.57255   4.60617   -2.73173    0.346171    0.146985  -0.340285 
O -5.81741   3.04528   -1.9308     0.0842765   0.264655  -0.514504 
C -2.34917   3.4828    -1.61908   -0.254131   -0.622623  -0.410823 
C -1.23566   2.81793   -1.16447   -2.1872     -1.1302     1.1457   
C  2.15321  -1.65005   -0.593053   0.56541    -0.189415  -0.710114 
C  3.29638  -2.30818   -0.17087    1.36251     0.748808  -0.146054 
H  7.31334  -2.48233    1.17766    0.0209968   0.507538  -0.71199  
H  6.598    -1.96122   -0.516055  -0.562721   -0.394936   2.00902  
H  6.37357  -3.59059    0.225079   0.786988   -0.674253  -0.893051 
H  6.16966  -3.11344    2.82202    0.339868    0.0780122  1.04498  
H  4.78211  -2.15079    3.49417    0.280971    0.241497  -1.04458  
H  4.58861  -3.7323     2.71165   -0.478132    0.0759469  0.0423567
H  4.23954  -0.129258   2.26709    0.488125    0.144236  -0.405126 
H  2.33773   0.980705   1.62622   -0.132524   -0.140077  -1.13264  
H  0.363407 -0.0605533 -1.58145   -0.247993   -0.144234  -0.112827 
H  0.122848  1.57265    0.999286   0.385263    0.105359   0.523589 
H -2.93612   0.180178   0.242429   0.338909   -0.476986   0.0539078
H -4.78226   1.29294   -0.775953  -0.610859   -0.328553   0.0249022
H -2.20775   4.37161   -2.19226   -0.235213    0.54194   -0.128344 
H -0.254999  3.21272   -1.19444    0.512866    0.371641  -0.286346 
H  1.60084  -2.10749   -1.44497    0.122789    0.541619   0.93744  
H  3.67107  -3.20299   -0.681303  -0.487589    0.210975   0.391159 
36
Energy=-231.497688066 Properties=species:S:1:pos:R:3:forces:R:3
C -2.34434     -3.57636   3.00454   0.803491    0.345086   0.557404  
N -1.09349     -3.6711    2.25157  -2.17025    -1.18555    0.149431  
C -0.501373    -4.97986   2.10001   1.10675     0.311931  -0.900133  
C -0.587924    -2.59301   1.56702   1.25744     0.85621   -1.1116    
C -0.550499    -2.59266   0.144131  0.866058   -0.557856   1.21511   
C  0.0935973   -1.59471  -0.543846  0.692598   -0.439072  -0.352603  
C  0.731443    -0.548505  0.140616 -0.527413    0.427517   0.0300725 
C  1.16731      0.656217 -0.5706    2.36984     0.897472  -0.296992  
C  2.46242      1.06954  -0.612604  0.77088    -0.857464   0.388741  
C  3.20168      2.22344  -1.15082  -3.04021     1.75456   -0.705853  
C  4.32038      2.33249  -1.99071  -1.01555    -1.4463     0.8127    
C  4.58002      3.46453  -2.6968   -0.307689    1.27825    0.00110458
C  3.73145      4.55148  -2.59324  -1.3234     -0.370471   1.28944   
N  3.99083      5.7761   -3.26371   1.53523     0.606636  -0.286979  
O  3.35728      6.07013  -4.24515  -0.496154    0.0848064 -0.0536179 
O  4.94588      6.41851  -2.83714  -0.67922    -0.33492   -0.138721  
C  2.60288      4.49205  -1.73464   0.933751    0.187743   0.187328  
C  2.36125      3.38454  -0.95767   1.88052    -0.657465  -1.67777   
C  0.744459    -0.544185  1.54103  -0.364047    0.296525   0.440714  
C  0.133883    -1.56854   2.24537  -1.59533    -0.417594  -0.21003   
H -2.33085     -4.46553   3.66107  -0.691138    0.349564  -0.515758  
H -3.35341     -3.34248   2.50129   1.57732    -0.749607   0.20248   
H -2.09521     -2.74417   3.64734  -0.771746    0.587157   0.603245  
H  0.230297    -5.01931   2.90038   0.113146   -0.760968   0.570873  
H -1.09187     -5.9152    2.03262  -0.189499    0.993371   0.22033   
H  0.129739    -4.92904   1.20432  -0.140519   -0.272669  -0.169282  
H -0.790393    -3.49582  -0.402683 -0.586143    0.160721   0.14441   
H  0.238249    -1.8409   -1.61212  -0.144598    1.03866    0.524031  
H  0.420168     1.24221  -1.07561  -0.224412   -0.0671192 -0.265344  
H  3.24366      0.545438 -0.112353 -0.00292097 -1.48956    0.629537  
H  4.93742      1.48659  -2.21855   0.103034   -0.455737   0.257815  
H  5.40839      3.52847  -3.35541   0.598617   -0.0364019 -0.372925  
H  2.00525      5.36139  -1.5746   -0.306299    0.44869   -0.262162  
H  1.51656      3.2715   -0.331436 -0.463225    0.240206   0.390094  
H  1.14329      0.304629  2.14151  -0.0397016  -0.713346  -0.838659  
H -0.000111756 -1.52391   3.33242   0.470793   -0.0530025 -0.456443  
36
Energy=-231.584172326 Properties=species:S:1:pos:R:3:forces:R:3
C  2.64428   1.73469   5.27678   0.943977  -0.499667   0.284009 
N  2.83021   0.452969  4.60119   0.803607   1.14326   -0.060097 
C  3.47529  -0.685531  5.23061  -1.98068   -0.0220363  1.03376  
C  2.38525   0.314138  3.30921   0.0380038 -0.912081  -2.09958  
C  1.32995  -0.58993   3.00096   1.56878    0.0827722  0.314729 
C  0.985116 -0.853238  1.69871   0.410766  -1.03574    0.0561606
C  1.66582  -0.235698  0.637981 -0.256134   0.727432  -0.164224 
C  1.09055  -0.436953 -0.69057   0.010568   0.677791  -1.40685  
C  0.686513  0.488648 -1.60158  -1.59701    0.368588   1.88402  
C -0.116719  0.290845 -2.81611   2.08647   -2.39055   -0.965942 
C -1.31571   0.735057 -3.39396   1.1647     0.764301   1.56065  
C -1.66032   0.413339 -4.66881   0.434529  -0.546771  -0.629056 
C -0.820283 -0.377303 -5.43137   0.526763  -0.426748   0.75083  
N -1.21203  -0.760837 -6.74076   1.48431   -0.659091  -0.467305 
O -2.37257  -0.766787 -7.06356  -0.477189   0.295648   0.113065 
O -0.290573 -1.13455  -7.4605   -0.441353   0.131796  -0.0637209
C  0.389733 -0.869216 -4.87615  -0.71718   -0.281688  -0.0241706
C  0.723236 -0.615819 -3.56726  -2.15179    1.40627   -1.07249  
C  2.73405   0.627969  0.910575 -0.162249   0.883302  -0.1072   
C  3.11768   0.868075  2.21954  -1.14834    0.559681   0.968767 
H  1.64778   1.71395   5.75469   0.103572   0.628889  -0.541337 
H  2.90866   2.70471   4.71523  -0.687454  -1.64505    0.49063  
H  3.35065   1.61883   6.08635   0.292419   0.698581   0.536259 
H  2.93783  -1.50818   4.77031   0.613235  -0.623028  -0.148753 
H  4.55687  -0.903871  5.33355  -0.37028    0.879137  -0.753481 
H  3.05115  -0.661721  6.24188   0.436773  -0.250179   0.427968 
H  0.966636 -1.27409   3.75739  -0.321726   0.521238   0.206408 
H  0.318585 -1.73061   1.60536   0.0903572  0.948462  -0.649519 
H  1.02754  -1.47913  -0.948497 -0.49829   -0.33312   -0.115371 
H  0.702069  1.53403  -1.39613   0.37041    0.695787   0.778994 
H -1.94116   1.45653  -2.90768  -0.129079   0.0656997  0.575714 
H -2.5516    0.779969 -5.11067  -0.627593   0.221158  -0.21755  
H  0.988734 -1.56084  -5.42513   0.222266  -0.109686  -0.562658 
H  1.62816  -0.923891 -3.11486   0.485502  -0.449229  -0.0555957
H  3.24763   1.22514   0.123331 -0.486282  -0.899224   0.413043 
H  3.84927   1.64327   2.47543  -0.034375  -0.615905  -0.290105 
36
Energy=-231.532906985 Properties=species:S:1:pos:R:3:forces:R:3
C -1.43183   5.36024  -0.205891    -0.329857  -0.895995  -0.11435   
N -1.03754   4.25564  -1.07766      0.574434  -0.222665  -0.416992  
C -1.13422   4.35095  -2.52184     -0.724779   2.18683   -0.0354122 
C -0.450506  3.10397  -0.613418     0.552412  -1.78612    0.342483  
C  0.895676  2.79058  -0.9534      -1.32814   -0.170751  -0.649006  
C  1.43961   1.57294  -0.628499     0.104746  -0.201648  -1.08851   
C  0.680073  0.606166  0.0484947    0.727909  -0.274531   0.810584  
C  1.25611  -0.637909  0.538788     0.790772  -0.531303  -0.737738  
C  2.42981  -1.20255   0.146976    -0.143325  -0.33806   -2.37997   
C  2.90162  -2.59477   0.253321    -1.32568    0.308759   3.38803   
C  3.5627   -3.56871  -0.510379    -0.264371   2.0679    -0.278532  
C  4.01524  -4.7265    0.0393619    0.10754   -0.343256   0.967115  
C  3.82337  -4.97102   1.38683     -0.595806   0.920078   0.598434  
N  4.2517   -6.19314   1.96782     -1.04784   -0.31374    0.731581  
O  5.20619  -6.77186   1.51493      0.493746  -0.107182  -0.323818  
O  3.54817  -6.62271   2.87737      0.461427   0.170388  -0.184495  
C  3.13631  -4.02353   2.1897      -0.466147  -0.564577  -0.48975   
C  2.60794  -2.87993   1.64049      1.67431   -1.71719   -1.43619   
C -0.659003  0.872113  0.360726    -0.445905   0.416645   0.709278  
C -1.23029   2.08119   0.000228939  0.677966   1.2729     0.619044  
H -2.52823   5.23817  -0.136297     0.133705   1.10845   -0.00178352
H -1.05915   6.43606  -0.378766    -0.550632  -1.74627   -0.390984  
H -1.04727   5.02675   0.747367     0.151623   0.305123   0.494089  
H -0.760727  5.36447  -2.62564      0.485354   0.395604  -1.28108   
H -0.701206  3.67045  -3.28178      0.0975844  0.0947001  1.41911   
H -2.19926   4.46557  -2.75782     -0.254712  -0.405829  -0.219304  
H  1.4189    3.38558  -1.69129      0.0224429  0.42084    0.487196  
H  2.39779   1.38424  -1.14719     -0.420378  -0.309522   1.02352   
H  0.620195 -1.18153   1.2146      -0.292494  -0.241987  -0.0549706 
H  3.09039  -0.72456  -0.538896     0.0405891  1.05055   -0.579734  
H  3.86106  -3.38296  -1.52263     -0.285811   0.277072  -0.437935  
H  4.54359  -5.4432   -0.53617      0.300575  -0.45729   -0.442142  
H  2.89746  -4.25374   3.20384      0.260004  -0.248704   0.517716  
H  2.12207  -2.12351   2.19745     -0.205922   0.0326325  0.602118  
H -1.28377   0.191585  0.982562     0.72146    0.270823  -0.764817  
H -2.22468   2.3794    0.352219     0.303209  -0.422678  -0.402785  
36
Energy=-233.638265354 Properties=species:S:1:pos:R:3:forces:R:3
C  4.26184  -1.01631    4.75326  -0.297925   0.191479   -0.793634  
N  3.00314  -1.57732    4.30624  -0.483903  -0.175803    0.679019  
C  2.24454  -2.27198    5.34289   0.53424   -0.831162   -0.913621  
C  2.39656  -1.09846    3.17302  -0.40143   -0.728892    0.0375964 
C  3.13877  -0.646507   2.0579    0.0223552 -0.276147    1.13182   
C  2.53081  -0.24474    0.91871   0.0217504  0.58801    -0.865826  
C  1.144    -0.363446   0.739589  0.955608   0.194175    0.00842325
C  0.470672 -0.0142044 -0.461604 -1.82      -0.870938   -0.0295066 
C  0.906351  0.772443  -1.44066   0.135249   0.340963   -1.02761   
C  0.312479  1.11655   -2.72707   0.737812   0.801229    0.249617  
C -0.867694  0.595599  -3.23456  -0.133534  -0.646456    0.332407  
C -1.40237   0.892079  -4.45358   0.76043    0.206711   -0.837805  
C -0.669798  1.74411   -5.29972  -0.255015   0.0845644   1.15033   
N -1.23574   2.10879   -6.52587  -0.301481   0.828636   -1.12655   
O -2.35941   1.70545   -6.80623   0.462284  -0.0783639   0.176114  
O -0.610127  2.88064   -7.25161  -0.102059  -0.438229    0.333864  
C  0.487109  2.37505   -4.79567  -1.02069   -0.375927   -0.255326  
C  0.941497  2.09284   -3.54186  -0.0783887 -0.6723      0.312818  
C  0.422105 -0.853506   1.80884  -0.433232  -0.297922    0.911972  
C  0.996757 -1.19856    3.02245   0.794802   0.946907   -1.37373   
H  4.36347  -1.11239    5.82842   0.0595948 -0.00878275 -0.0411447 
H  4.22996   0.032063   4.45315   0.41581    0.208683    0.289048  
H  5.09268  -1.49453    4.22974   0.127108  -0.0689042   0.214608  
H  1.96813  -1.6713     6.17341   0.0786346  0.899749    0.856148  
H  1.29683  -2.61678    4.93593   0.303649  -0.500113   -0.089074  
H  2.86342  -3.12489    5.71471  -0.514652   0.495529   -0.329448  
H  4.20562  -0.61216    2.10034   0.388656   0.0717088   0.20224   
H  3.17211   0.201464   0.154671 -0.364553  -0.327351    0.0306549 
H -0.532821 -0.472195  -0.493048  0.340738   0.345395   -0.269578  
H  1.87809   1.17185   -1.24978   0.506569   0.503632   -0.290311  
H -1.36371  -0.156108  -2.68422  -0.503334  -0.566307    0.760983  
H -2.29724   0.399621  -4.80391   0.0217222  0.184624   -0.0177348 
H  0.955256  3.13917   -5.36218   0.316198   0.331127   -0.576514  
H  1.82612   2.60002   -3.22851   0.363833   0.1215      0.404255  
H -0.65393  -0.908637   1.71238  -0.0421867 -0.0684556   0.0537185 
H  0.363356 -1.35795    3.84291  -0.594662  -0.412568    0.701783  
36
Energy=-233.158328424 Properties=species:S:1:pos:R:3:forces:R:3
C  6.48103    1.0496    -1.96744  -0.770291   -0.0945123  0.337728  
N  5.44374    0.161431  -2.45127  -0.0307808  -0.68213   -0.482071  
C  5.87675   -0.837664  -3.42462   1.1234      0.666113   0.542259  
C  4.29135   -0.0133012 -1.72815  -0.427225   -0.245152  -0.645559  
C  3.71144    1.03331   -0.975197  0.989334   -0.428779  -0.558574  
C  2.5368     0.870881  -0.325113 -0.716537    0.213278   0.720685  
C  1.77519   -0.300484  -0.456479  0.513253    0.96377   -0.0162928 
C  0.495281  -0.484602   0.132475 -1.11242    -1.64698    0.011798  
C -0.0950286  0.287073   1.0398    0.0699761   0.330118   0.637693  
C -1.37579    0.22993    1.7412   -0.828604    0.661165  -0.588514  
C -1.8629    -0.853489   2.45581   0.592219   -0.469918  -0.58388   
C -3.11015   -0.944836   2.99972  -1.09993     0.803599  -0.329377  
C -4.00557    0.114256   2.76497   1.75353    -0.0786496  0.421983  
N -5.25752    0.055524   3.38649  -2.15002     0.666023   0.415684  
O -5.32908   -0.112714   4.59913   0.46523    -0.22314   -0.791481  
O -6.25014    0.25205    2.68653   0.661114   -0.116065   0.255512  
C -3.53065    1.27941    2.12665  -0.531347   -1.04716    0.797993  
C -2.25123    1.3434     1.66069   0.681869   -0.675511  -0.129143  
C  2.31492   -1.30508   -1.2337    0.546402   -0.660931  -0.41558   
C  3.55352   -1.2104    -1.84937  -0.667805    1.19378    1.33368   
H  7.43014    0.820344  -2.43876  -0.0317194   0.115337   0.00352862
H  6.52425    0.876745  -0.89114   0.466256    0.250033   0.182255  
H  6.19446    2.09049   -2.13321   0.220087    0.0204347 -0.143335  
H  5.25316   -1.69235   -3.51197  -0.492257   -0.535578   0.248861  
H  5.87811   -0.405379  -4.4225    0.36712     0.307735  -0.111186  
H  6.89883   -1.17574   -3.12499  -0.591109    0.101851  -0.490391  
H  4.20095    1.98019   -0.904987  0.36147     0.254083   0.0562836 
H  2.22386    1.68866    0.328663 -0.168924   -0.287814  -0.334529  
H  0.0253322 -1.41663   -0.225591 -0.13492     0.481281   0.303349  
H  0.498379   1.13112    1.31494   0.0665553   0.779484   0.238735  
H -1.26584   -1.72118    2.52363   0.821393   -0.713445   0.130167  
H -3.43772   -1.84765    3.49333   0.00320259  0.151434   0.0922379 
H -4.14527    2.1424     2.0882   -0.576106    0.433845  -0.16748   
H -1.96181    2.25142    1.18141   0.390168    0.302647  -0.242973  
H  1.76943   -2.23605   -1.3107    0.00922935 -0.0503155 -0.0947284 
H  3.98064   -2.08489   -2.23999   0.22818    -0.739923  -0.605342  
36
Energy=-232.409007312 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0598416 -2.81446    5.05048   0.0634947  0.169252   -0.706982  
N  1.12005   -1.98442    4.51562   0.325105  -0.207949    0.587301  
C  2.4373    -2.22058    5.1003   -0.14277    1.25742    -0.378501  
C  0.969302  -1.38164    3.29277   0.591016   0.581553    0.104347  
C -0.286265  -0.925186   2.83036   0.85255   -0.60683     0.827036  
C -0.411408  -0.267397   1.65544  -0.461763   0.992041   -1.53792   
C  0.706823   0.0988629  0.890702  1.52164   -1.30368    -0.0814612 
C  0.847157   0.70359   -0.417411 -3.24007    2.14319     0.0801413 
C  1.58351    0.558463  -1.51464  -0.465543  -0.870674    0.592164  
C  1.46839    1.16703   -2.83711   1.17432    1.41239    -0.0794733 
C  0.341145   1.25488   -3.63919  -0.155055  -0.743458    0.815012  
C  0.28824    1.85001   -4.86508   1.26903    0.183392   -1.02927   
C  1.48612    2.36093   -5.3967   -0.640822  -0.00535422  2.03512   
N  1.4119     3.04876   -6.61286   0.903513   1.02169    -2.41297   
O  1.12067    4.23991   -6.62846  -0.0310945 -0.988195    0.435248  
O  1.72969    2.43243   -7.62923  -0.3795     0.236009    0.790979  
C  2.63848    2.38208   -4.58294  -1.19647    0.259515   -0.938511  
C  2.61804    1.83202   -3.33588  -0.622548  -0.857636    0.225443  
C  1.93912   -0.300617   1.36656   0.869817  -1.00822     0.930897  
C  2.1041    -1.04748    2.5229   -1.5896     0.360958   -0.663343  
H  0.293511  -3.12322    6.06319  -0.0903668  0.0721748  -0.00176954
H  0.0120982 -3.67261    4.37857  -0.389321  -0.51604     0.257447  
H -0.898515  -2.29251    5.00369   0.146588  -0.102488    0.283768  
H  2.56509   -3.17451    5.54828  -0.410084  -0.899374    0.475484  
H  3.19106   -2.19063    4.31698   0.144947   0.281301    0.317221  
H  2.62396   -1.43848    5.87632   0.0701172 -0.445244   -0.550947  
H -1.16754   -1.09833    3.40873  -0.278415  -0.198547    0.126556  
H -1.43      -0.0587071  1.31922   0.374971   0.199055   -0.100941  
H  0.0762523  1.48937   -0.33995   0.0310962  0.181585   -1.22836   
H  2.31242   -0.216698  -1.42482   0.706818  -0.419252   -0.341289  
H -0.535564   0.754033  -3.33178  -0.869014  -0.351105    0.587677  
H -0.614562   1.82656   -5.45706   0.0575563  0.128121    0.0625298 
H  3.49965    2.90749   -4.909     0.581361   0.211713   -0.394863  
H  3.52682    1.87605   -2.77897   0.260829  -0.0796081   0.463556  
H  2.8121    -0.0724359  0.769865  0.0482103 -0.0159881   0.143874  
H  3.03982   -1.48677    2.69956   0.969455  -0.0717184   0.30481   
36
Energy=-232.469067999 Properties=species:S:1:pos:R:3:forces:R:3
C  3.0466     -5.46576   0.115368  -1.02467     -0.239083    0.0663284
N  2.1407     -4.71835   0.96448   -0.0182975   -0.00249085  0.749189 
C  2.0343     -5.17863   2.3465     1.33986     -0.453029   -0.602619 
C  1.80983    -3.43162   0.623468  -0.733669     0.318736    0.353916 
C  1.65292    -3.02826  -0.72238    0.308099    -0.984484    1.04284  
C  1.25568    -1.77634  -1.04439   -0.450996     1.54067    -0.614522 
C  0.867197   -0.849343 -0.0650169  1.79047     -0.876497    0.56418  
C  0.5301      0.538394 -0.224974  -2.35604      1.2931     -1.83574  
C  1.17164     1.6951   -0.0921039  0.844676    -0.62203     0.79451  
C  0.904907    3.11324  -0.358094  -1.27676      0.016177   -1.76642  
C  0.689939    4.14487   0.542616   0.0971709   -1.08676     0.461639 
C  0.283878    5.40556   0.217693  -0.862899     0.581457   -1.35839  
C -0.00726556  5.67165  -1.13249    1.33585     -1.37445     0.317863 
N -0.350604    6.97244  -1.51673   -0.61028      2.40943    -0.264039 
O -1.46999     7.38436  -1.23177    0.572642    -0.466659   -0.12368  
O  0.501403    7.68527  -2.0457    -0.545416    -1.00781     0.249014 
C  0.285371    4.68697  -2.09962    0.156886     1.21657     0.91432  
C  0.754575    3.46329  -1.72467   -0.1788      -0.379877    0.815328 
C  0.970032   -1.2584    1.24902    0.372686    -0.422473    0.768286 
C  1.4508     -2.50345   1.62433    0.0742843    0.423149   -1.74617  
H  3.97954    -4.93886  -0.0505151  0.229394     0.0294926  -0.0483637
H  2.49944    -5.60075  -0.818746   0.42299     -0.209248   -0.265744 
H  3.21762    -6.45116   0.554461   0.097848     0.200189   -0.0673943
H  1.51855    -4.529     3.00906   -0.316256     0.729104    0.202221 
H  1.46485    -6.10438   2.38355    0.236868    -0.383643   -0.1981   
H  3.07335    -5.32303   2.73153   -0.695126    -0.144506    0.0547268
H  1.85168    -3.71503  -1.51609    0.234248    -0.233702   -0.215535 
H  1.27774    -1.5152   -2.10525   -0.233618     0.180514    0.354455 
H -0.515314    0.495674 -0.575724   0.0559321    0.908364   -0.107407 
H  2.16036     1.57845   0.293978   0.929233    -0.0764165   0.332534 
H  0.759421    3.93466   1.57458    0.291494    -0.310875    1.00754  
H  0.080756    6.13982   0.982959   0.105205     0.017191   -0.104069 
H  0.223998    4.9307   -3.12959   -0.279364     0.202455   -0.645179 
H  0.946771    2.76454  -2.50748    0.141192    -0.518654   -0.125319 
H  0.722676   -0.545014  2.02367   -0.000243139 -0.017136    0.0642929
H  1.69535    -2.65667   2.63254   -0.0546019   -0.256789    0.975501 
36
Energy=-232.640702955 Properties=species:S:1:pos:R:3:forces:R:3
C  0.415637  -5.73043  -0.159925    1.08411    -0.119928   -0.0459675
N  1.17577   -4.76614  -0.930088   -0.0342439   0.304212   -0.717603 
C  1.75939   -5.24792  -2.17928    -1.26945    -0.803978    0.408758 
C  0.942653  -3.42916  -0.73117     0.704379    0.508164   -0.33672  
C  0.627515  -2.90334   0.542731    0.0668427  -1.145      -0.92767  
C  0.471263  -1.57482   0.741231   -0.127243    1.50103     0.532038 
C  0.726352  -0.640719 -0.27454     0.920689   -1.12991     0.474833 
C  0.810924   0.788837 -0.189422   -1.83835     1.94012    -0.0613627
C  1.48013    1.54304   0.676908    0.682273   -0.482374    1.269    
C  1.61334    2.96819   1.00666    -0.51273     0.875837   -2.45623  
C  1.49418    3.61893   2.22489    -0.279898   -1.2716      0.0662   
C  1.47716    4.9713    2.39983    -0.32593     1.06964    -1.13061  
C  1.51633    5.78042   1.24989     1.01423    -1.84927     0.333415 
N  1.58901    7.16523   1.43621    -0.367437    2.68181    -0.632669 
O  2.677      7.70737   1.59826    -0.669517   -0.853728    0.0605372
O  0.540121   7.80189   1.34482     0.624733   -0.610894    0.23645  
C  1.73325    5.17198  -0.00443061  0.147367    0.875097    1.28168  
C  1.81012    3.81544  -0.114106   -0.468248   -0.364478    0.627375 
C  1.08504   -1.14919  -1.50636    -0.186301   -0.598045   -0.838156 
C  1.17568   -2.50658  -1.77361    -0.839173    0.570944    1.52113  
H -0.557861  -5.35185   0.130783   -0.0871379   0.0178624  -0.0248469
H  1.0392    -5.92489   0.71387    -0.367132   -0.3588      0.418268 
H  0.328971  -6.65875  -0.728942   -0.170637    0.134168    0.0819749
H  2.2495    -4.51563  -2.77133     0.168847    0.841676   -0.169135 
H  2.5346    -5.97973  -1.96444    -0.187022   -0.404265    0.185817 
H  0.932613  -5.69484  -2.78379     0.687341    0.0246763   0.107019 
H  0.50326   -3.55704   1.37842    -0.181524   -0.357728    0.192783 
H  0.110781  -1.26774   1.72605     0.309946    0.239964   -0.309539 
H  0.0583382  1.22215  -0.8703      0.511903    0.372771    0.148402 
H  2.143      0.976771  1.29349     0.391108   -0.593383    0.743967 
H  1.31694    3.0401    3.08947     0.00961228 -0.745699    0.823534 
H  1.32157    5.4046    3.3766      0.132666   -0.00507235 -0.0785147
H  1.92605    5.77729  -0.853206   -0.0876986   0.511006   -0.53563  
H  1.96728    3.42311  -1.09357     0.054825   -0.429123   -0.294831 
H  1.2395    -0.451261 -2.31829     0.10754    -0.0194495  -0.053818 
H  1.24423   -2.8108   -2.77487     0.381259   -0.326242   -0.899877 
36
Energy=-232.969705775 Properties=species:S:1:pos:R:3:forces:R:3
C  5.37661    -3.93339  -0.0841549 -0.117867     0.336223  -0.992665  
N  4.05514    -3.93067  -0.678817   0.0394617   -0.864502   0.372143  
C  3.4908     -5.25561  -0.921281  -0.164483     0.766286  -0.958672  
C  3.25976    -2.82018  -0.553802  -0.616244    -0.0797826 -0.539394  
C  3.7917     -1.5104   -0.566026   0.0973039   -1.40057   -0.0431469 
C  2.99192    -0.421112 -0.51525   -0.652658     1.3266     0.271935  
C  1.59352    -0.52797  -0.565034   1.20343     -1.02367    1.0941    
C  0.65978     0.546765 -0.436209  -0.76411      1.65249   -1.97182   
C  0.274497    1.2925    0.594629   0.745795     0.13323   -0.239711  
C -0.509196    2.52243   0.642254  -1.32621     -0.512445   0.753147  
C -0.494046    3.55729  -0.280014   0.786122    -0.411573  -0.265121  
C -1.24506     4.69315  -0.205314  -0.299236     0.628209   1.26366   
C -2.05525     4.86839   0.931108  -0.0385437   -1.39761   -0.812448  
N -2.91054     5.97563   0.965842  -0.408382     1.7512     0.851981  
O -3.97101     5.90623   1.5778     0.494258    -0.317734  -0.363514  
O -2.50747     7.0213    0.457947  -0.227608    -0.696361  -0.0653383 
C -2.17918     3.80515   1.85021   -0.145998     0.772036  -0.967571  
C -1.45425     2.66177   1.69112    0.835201     0.0656898 -0.277703  
C  1.072      -1.80506  -0.605645  -0.204222    -0.804239   0.0355187 
C  1.85441    -2.94921  -0.575464   0.78969      1.7389     0.252546  
H  5.33309    -3.96115   0.998832   0.109765    -0.051449   0.261442  
H  5.84298    -3.01194  -0.435737   0.394928    -0.165927   0.347654  
H  5.94641    -4.77598  -0.482202  -0.0846234    0.0639878  0.175238  
H  3.72283    -5.98301  -0.183685   0.64992     -0.48085    0.843346  
H  2.40499    -5.19714  -0.905954   0.180464    -0.166496  -0.52719   
H  3.86583    -5.62177  -1.9082    -0.37388      0.208397   0.576025  
H  4.84821    -1.35965  -0.612985   0.344424     0.0281166  0.103236  
H  3.49021     0.545387 -0.407058  -0.434616    -0.122019  -0.181809  
H  0.281804    0.733159 -1.45608   -0.378134     0.458463   0.420869  
H  0.693342    0.966511  1.52121   -0.000769736  0.0489558  0.802047  
H  0.209576    3.52084  -1.06586    0.595531    -0.330108  -0.880167  
H -1.13444     5.48284  -0.933456  -0.1804      -0.0539968  0.0397632 
H -2.90637     3.86081   2.61969   -0.387246     0.267608   0.571576  
H -1.59128     1.90242   2.42772    0.117024    -0.512639   0.174534  
H -0.00414469 -1.91457  -0.595391  -0.0356095   -0.0538252 -0.00971359
H  1.38165    -3.86799  -0.396296  -0.542482    -0.800592  -0.114785  
36
Energy=-232.229909029 Properties=species:S:1:pos:R:3:forces:R:3
C  6.84375   -0.69973    1.72234   -0.323299   0.717525  -0.219286  
N  5.68594    0.112924   2.03678   -0.601288   0.0694081  0.0125766 
C  5.94782    1.39989    2.67571    1.33076   -0.73784   -0.516627  
C  4.50124   -0.122209   1.38668   -0.544001   0.324125   0.560651  
C  4.11034   -1.41983    0.984171   0.681299   0.937968   0.44517   
C  2.90823   -1.65054    0.409288  -1.6672    -0.640423  -0.950449  
C  1.94128   -0.640813   0.287425  -0.141582   2.25202    0.21818   
C  0.606702  -0.542582  -0.283025  -0.432466  -4.25711   -0.754724  
C -0.360885   0.353282  -0.451528   0.60297    0.696419   0.88741   
C -1.72354    0.360532  -0.991796   0.0187495 -0.973313  -1.83178   
C -2.9174     0.210744  -0.303324   0.972655  -0.172305   0.612113  
C -4.14624    0.0622538 -0.875779  -0.460311  -0.591321  -1.55099   
C -4.20969   -0.0129336 -2.27895    1.46071    1.0301     0.716799  
N -5.45826   -0.0866496 -2.90599   -2.34371   -0.153427  -0.710874  
O -6.0809    -1.14079   -2.8352     0.550109   0.487221   0.0306581 
O -5.92623    0.92381   -3.42928    0.83977   -0.721823   0.32117   
C -3.03877    0.228783  -3.02801   -1.31796    0.240969   0.736934  
C -1.84574    0.439057  -2.40303    0.231568  -0.283084   0.867543  
C  2.30146    0.616641   0.727504   1.56961    1.12298    0.676078  
C  3.55242    0.91326    1.2464    -0.445808  -1.4604    -0.816245  
H  7.32273   -1.05273    2.6287     0.133566  -0.10239    0.0724647 
H  7.49869   -0.026082   1.16788    0.622997  -0.24399   -0.0452946 
H  6.57403   -1.52909    1.0647     0.117234   0.193689   0.302831  
H  5.16164    2.1106     2.61404   -0.623854   0.283683  -0.338647  
H  6.0966     1.25873    3.7437     0.450055  -0.204375   0.123619  
H  6.85584    1.83525    2.19126   -0.444351  -0.0959714  0.549867  
H  4.76923   -2.2484     1.12725    0.236422  -0.257194  -0.00996749
H  2.73849   -2.6577     0.0207742 -0.297096   0.269621   0.147593  
H  0.460483  -1.60513   -0.542543  -1.16799    0.227686  -0.572373  
H -0.0841311  1.32947   -0.118789  -0.0839625  0.944497   0.219593  
H -2.88413    0.117324   0.747453   0.174805   0.113996   1.07179   
H -5.02497   -0.108629  -0.271908   0.0131714  0.118383  -0.090025  
H -3.10387    0.335448  -4.08081   -0.122657  -0.163512  -0.704233  
H -1.00008    0.607288  -3.03114    0.552179   0.0653067 -0.0307181 
H  1.59086    1.42217    0.599565   0.303502   0.0338246  0.177648  
H  3.8159     1.92217    1.35793    0.155389   0.929067   0.391549  
36
Energy=-232.551951943 Properties=species:S:1:pos:R:3:forces:R:3
C -1.76608   4.60657    2.37035   0.778702  -0.0184544   0.146024  
N -0.673669  4.31368    1.46436  -0.456813   0.0934487  -0.231623  
C  0.222264  5.42926    1.17135   0.618111  -1.47074    -0.386141  
C -0.296259  3.00977    1.26736   0.489891   0.194287   -0.810443  
C -1.227     1.94606    1.29697   0.475206   1.16906     0.181945  
C -0.856139  0.673379   1.02953   0.282171  -1.96487    -0.10792   
C  0.440664  0.35694    0.596431  1.38063    1.1588     -1.15522   
C  1.13753  -0.843071   0.159464 -3.03512   -2.68585     1.61022   
C  1.95663  -1.20086   -0.824532 -0.156939   0.666824   -0.312533  
C  2.47099  -2.49008   -1.27819   1.15018   -0.0795404   0.361014  
C  1.73425  -3.65998   -1.37963  -0.520582   0.5013      0.678244  
C  2.23906  -4.88652   -1.69672   1.43957   -0.430736    0.0878143 
C  3.63042  -4.99617   -1.87185  -1.28265    1.51559    -0.534897  
N  4.13497  -6.23569   -2.2799    1.8463    -1.90264    -0.353235  
O  3.98968  -6.60547   -3.4401   -0.346433   0.536071    0.850388  
O  4.78544  -6.87926   -1.45737  -0.56229    0.49615    -0.402317  
C  4.41175  -3.82139   -1.87354  -0.752378  -1.27392    -0.279835  
C  3.84353  -2.60924   -1.61671  -0.921123   0.288432    0.403751  
C  1.33821   1.40222    0.516541  0.334616   1.7436      0.264785  
C  1.02111   2.70718    0.861019 -0.979446  -1.147       0.460708  
H -2.52825   5.19872    1.87642  -0.197102   0.0865238   0.0179944 
H -1.29493   5.16707    3.17907  -0.456771   0.271944    0.356036  
H -2.18398   3.68931    2.79114   0.0138167  0.288633   -0.149439  
H -0.228466  6.39038    1.1802   -1.01583    0.500496   -0.126856  
H  0.984003  5.48474    1.94551   0.560634  -0.079784    0.0122544 
H  0.675793  5.26149    0.163928 -0.209773   0.133408    0.820984  
H -2.25069   2.13399    1.53754  -0.322073   0.0746511   0.134807  
H -1.61116  -0.0994449  1.19324   0.317445   0.00755651 -0.331706  
H  0.659315 -1.59262    0.813092  0.618167  -0.863781   -0.472815  
H  2.30879  -0.368756  -1.39359   0.501176   0.42584    -0.587119  
H  0.71362  -3.63684   -1.11178  -1.05309    0.257914    0.110038  
H  1.60997  -5.76418   -1.6986    0.0656375  0.0555065  -0.145054  
H  5.43027  -3.87088   -2.16362   0.713943  -0.169454    0.0070286 
H  4.49473  -1.76435   -1.62607   0.0811039  0.539072    0.0459768 
H  2.35704   1.17596    0.231931 -0.0265097  0.180634    0.00847862
H  1.80543   3.39388    0.975204  0.627632   0.901032   -0.171334  
36
Energy=-232.748410553 Properties=species:S:1:pos:R:3:forces:R:3
C  6.35289   1.8186   -2.35157   -0.521871    -0.229551   0.871164  
N  4.94429   2.15458  -2.30713    0.536396     0.221803  -0.865718  
C  4.51663   3.08798  -3.34574   -1.0587      -0.0252605  1.10218   
C  4.05735   1.32676  -1.66722   -0.72429      0.562331  -0.00716917
C  4.40779   0.608805 -0.500877   0.237672     0.710682  -1.15653   
C  3.50436  -0.147375  0.163048  -1.03806     -1.29713    1.01453   
C  2.14891  -0.168373 -0.199865  -0.500676     1.78963   -0.3323    
C  0.940179 -0.74492   0.361028   1.37938     -3.09662    1.46829   
C -0.164882 -0.273373  0.929951   0.175866     0.197379  -1.01044   
C -1.30279  -0.961059  1.53359    0.179288     0.0962955  1.38285   
C -2.03248  -2.0173    1.01048    0.397254     0.26511   -0.763954  
C -3.08213  -2.63361   1.62546   -0.829144     0.67653    0.805182  
C -3.50913  -2.11936   2.86311    1.49185     -0.32678   -0.203853  
N -4.51031  -2.80493   3.56062   -1.78788     -0.114149   0.302584  
O -4.8122   -2.4412    4.69219    0.442711    -0.141158  -0.376348  
O -5.1264   -3.68655   2.96309    0.528171     0.292161   0.335923  
C -2.74308  -1.10915   3.48218   -0.470513    -0.999496  -0.434648  
C -1.66038  -0.57341   2.8506    -0.0392817    0.170015  -0.872174  
C  1.79393   0.573505 -1.3081     0.368056     0.856027  -1.18022   
C  2.70354   1.29573  -2.06516    0.617028    -1.16348    1.12203   
H  6.71197   1.78151  -3.37393    0.134386    -0.022579  -0.063165  
H  6.43069   0.842046 -1.87151    0.462233    -0.022717  -0.267187  
H  6.92037   2.53656  -1.75527    0.205409     0.0668457 -0.173692  
H  5.25369   3.32051  -4.07353    1.03862      0.0811787 -0.194086  
H  3.70746   2.64138  -3.91884   -0.28054      0.272594  -0.00542158
H  4.193     4.0384   -2.85514    0.000863799 -0.605027  -0.445743  
H  5.40617   0.651007 -0.123246   0.376656    -0.0150324  0.0598843 
H  3.88919  -0.761696  0.980751  -0.421383     0.232246  -0.0194485 
H  1.20669  -1.81428   0.417411  -0.923645    -0.164874   0.383246  
H -0.266101  0.784402  0.824546  -0.269992     0.754014   0.419583  
H -1.82918  -2.32918   0.0228702  0.514212    -0.355267  -0.9219    
H -3.63963  -3.41306   1.12778    0.0623124   -0.0243476  0.178488  
H -2.95832  -0.827542  4.48136   -0.381216     0.211621   0.590745  
H -1.13225   0.191971  3.37333    0.446284     0.340133   0.012667  
H  0.763957  0.53457  -1.63649    0.015187     0.136135  -0.0452526 
H  2.39505   1.65383  -3.0013    -0.362642     0.670732  -0.7101    
36
Energy=-232.764636121 Properties=species:S:1:pos:R:3:forces:R:3
C  3.55036    5.05075  -1.50524    0.132804    0.166756   0.840932 
N  3.92298    4.11065  -0.466972  -0.260065    0.282665   0.275392 
C  4.67765    4.65903   0.656616   0.57655    -1.06282   -0.645876 
C  3.2268     2.93354  -0.361226   0.544075   -0.66266    0.553679 
C  2.70067    2.26819  -1.49221    0.754522    1.1821     0.602318 
C  2.07937    1.0719   -1.38419   -0.89211    -1.29869   -0.0380017
C  2.02572    0.374108 -0.167797  -0.436125    2.01616   -0.34135  
C  1.32338   -0.846311  0.0878485  0.466119   -2.84729   -0.396277 
C  0.0441549 -1.14002   0.298834   0.253862    0.941198   0.262511 
C -0.724694  -2.37442   0.461694  -0.119284   -0.960614  -1.11713  
C -0.699851  -3.22891   1.55301    0.77626     0.615554   0.0423385
C -1.31173   -4.44596   1.61754   -0.306921   -1.03384   -1.16133  
C -1.96866   -4.91011   0.463607   0.0582501   1.50858    0.264344 
N -2.66332   -6.12309   0.519781  -1.10045    -1.59136    0.246634 
O -2.15231   -7.06077   1.12271   -0.0391333   0.579758  -0.265779 
O -3.7908    -6.18688   0.0313309  0.901484    0.286328   0.0183612
C -2.10439   -4.04095  -0.639438  -0.254531   -0.599401   1.22103  
C -1.52837   -2.80558  -0.624989   0.664648    0.37815    0.501898 
C  2.58495    0.998586  0.928508   0.211083    0.499031   0.588896 
C  3.15755    2.26019   0.877295  -0.913312   -0.710397  -1.53727  
H  4.14534    4.90583  -2.39996    0.0306238   0.075735  -0.227786 
H  3.75023    6.02322  -1.053     -0.0259561   0.262388  -0.542359 
H  2.48167    4.99034  -1.72275    0.096805   -0.0808506 -0.143621 
H  4.34375    5.60628   1.00044   -0.498021    1.07345   -0.0658136
H  4.56909    4.0081    1.52099    0.545994   -0.0273022 -0.220061 
H  5.74761    4.75271   0.348169  -0.622326   -0.130216   0.321555 
H  2.78443    2.70818  -2.46202   -0.00400485  0.330616  -0.275971 
H  1.59837    0.688641 -2.28744    0.161385   -0.219584   0.392881 
H  2.09424   -1.63392   0.0313966 -0.62823    -0.424352   0.136214 
H -0.574183  -0.272187  0.367914  -0.69325     0.593452  -0.153229 
H -0.0948074 -2.97286   2.37904    0.480755    0.506716   0.836778 
H -1.19756   -5.08152   2.48303   -0.167727    0.0178828 -0.0592228
H -2.73246   -4.31597  -1.44807   -0.257435   -0.40318   -0.562708 
H -1.66443   -2.20441  -1.49565    0.124472    0.481672  -0.27018  
H  2.51299    0.502323  1.88702    0.0271898   0.0120539  0.0615245
H  3.36512    2.74707   1.78263    0.411995    0.242301   0.856679 
36
Energy=-232.267751639 Properties=species:S:1:pos:R:3:forces:R:3
C -6.73574   0.435133  -1.58421     1.70548      0.981214  -2.3933   
N -6.08873   0.624591  -0.318832   -3.86747      2.65558   -0.548605 
C -7.10089  -0.0438775  0.44814     0.791869    -1.09964    2.87921  
C -4.75704   0.418556  -0.19781     2.52353     -1.81948   -0.171251 
C -3.83583   1.44836    0.0678876  -0.523884    -1.26705    0.824277 
C -2.48541   1.14821    0.243071   -0.604692     1.75161    0.424065 
C -1.93258  -0.0812131 -0.015597   -0.252115    -1.15067   -0.361094 
C -0.501137 -0.344387   0.0173334   0.0400681   -1.08904   -0.0629554
C  0.514787  0.437846   0.420967   -0.717122     0.744142  -0.166131 
C  1.92086   0.114804   0.426634   -0.145065     0.0959513  0.253776 
C  2.4284   -1.13815    0.100938   -1.22839     -1.16041   -0.975614 
C  3.74778  -1.45012    0.00743557  0.68564     -0.850565  -0.294156 
C  4.63673  -0.462744   0.360418    1.04027      0.677289   0.279103 
N  6.04866  -0.72481    0.377219    0.797886     0.530613   0.83837  
O  6.43679  -1.86277    0.240157   -0.291291    -0.497429  -0.392657 
O  6.82059   0.191555   0.646867   -0.705347    -0.119341  -0.347236 
C  4.20383   0.794356   0.792036   -0.443903    -0.504816   0.205188 
C  2.8492    1.07353    0.829763    0.56086      0.618757   0.0171135
C -2.84814  -1.11352   -0.374542   -0.886428     0.822638   0.181239 
C -4.24007  -0.895846  -0.419885    1.3509       0.491036  -0.822793 
H -6.42901  -0.492216  -2.07363    -0.295923    -0.415991  -0.0650007
H -6.42363   1.22507   -2.27403    -0.0136584    0.178517  -0.194637 
H -7.79213   0.491927  -1.43504    -0.244256     0.105062  -0.732051 
H -8.16815   0.131236   0.194724    1.02114      0.560876   0.682613 
H -6.90899  -1.06165    0.199105   -0.528737    -1.75578    0.343122 
H -6.88835   0.0649359  1.52906    -0.396534     0.101509  -0.236312 
H -4.24118   2.40113    0.35819     0.107517     0.224577  -0.229324 
H -1.88785   1.97189    0.647325    0.0512353   -0.33628   -0.418116 
H -0.235426 -1.35917   -0.309092   -0.240646     0.308464   0.12986  
H  0.248141  1.46526    0.689071    0.347273    -0.290564   0.124014 
H  1.76835  -1.93576   -0.234704   -0.21948      0.263131   0.25331  
H  4.10027  -2.44818   -0.333694   -0.279018     0.92506    0.374363 
H  4.93881   1.45742    1.20026     0.151697     0.372394  -0.15012  
H  2.53137   2.06943    1.14002    -0.000931081 -0.349149  -0.0544379
H -2.49158  -2.09838   -0.593434    0.254517    -0.286281  -0.0926894
H -4.87574  -1.68394   -0.881534    0.455015     0.584071   0.898853 
36
Energy=-231.188733215 Properties=species:S:1:pos:R:3:forces:R:3
C -6.97986  -0.283906   -0.68975   0.112021  -0.930417  -0.0639139
N -6.0216    0.751272   -0.951424 -3.6715     0.727803  -2.21864  
C -6.68758   1.8221     -0.265919  1.43091    1.77385    0.626728 
C -4.70173   0.475917   -0.839012  2.75402   -0.904305   1.53664  
C -3.8268    0.41903    -1.93946  -0.388432   0.776299   1.47725  
C -2.46573   0.192946   -1.73752   0.719803   0.281068  -1.21042  
C -1.91944  -0.176982   -0.533883  0.101054   0.990156   3.84897  
C -0.539878 -0.39651     0.134907  0.306897  -1.08316   -3.08161  
C  0.550817  0.36066     0.344644 -1.99887    0.579749  -1.11178  
C  1.91574  -0.0909388   0.469401  0.498773  -0.38808    1.17391  
C  2.52087  -1.03126    -0.357143 -1.4702    -0.0483513 -1.58411  
C  3.82507  -1.40793    -0.293715  1.06766   -0.511276  -0.324884 
C  4.56545  -0.879215    0.736823  0.123212  -0.209251   0.724857 
N  5.91304  -1.33492     0.940928  1.93699    1.00929    0.355524 
O  6.14945  -2.24446     1.70331  -0.733568  -0.265077  -0.132976 
O  6.81185  -0.674458    0.426885 -0.880644  -0.322438  -0.152795 
C  4.0042   -0.00101808  1.66836  -0.0244949 -0.702228  -0.276644 
C  2.68153   0.382213    1.53391   0.490603   0.496432   0.203304 
C -2.81634  -0.210631    0.573903 -1.73636    0.474038  -0.961045 
C -4.17211   0.1545      0.449561  0.754165  -1.33714   -0.496908 
H -7.91869  -0.127822   -1.22624   0.272501  -0.0786587 -0.339721 
H -7.25454  -0.219295    0.367437 -0.191398  -0.777377   0.377087 
H -6.54799  -1.24124    -0.885802  0.010905  -0.776806  -0.361538 
H -7.69207   2.13247    -0.624552  0.97393   -0.227368  -0.447478 
H -6.84754   1.376       0.688082 -0.530856   0.665845   1.76861  
H -6.00096   2.67576    -0.10712  -0.509479  -0.0382806 -0.439273 
H -4.20165   0.784506   -2.87875   0.0704224 -0.2791    -0.217064 
H -1.84188   0.371911   -2.6194    0.0580393 -0.356381   0.329027 
H -0.383346 -1.48381     0.120283  0.107774   0.18375    0.360679 
H  0.39547   1.44344     0.299771  0.270163  -0.195519   0.132186 
H  1.99209  -1.43879    -1.21668  -0.397864   0.148883   0.279437 
H  4.27874  -2.10709    -1.02999  -0.464716   0.60151    0.706187 
H  4.58923   0.24585     2.5305    0.124908   0.381982   0.172871 
H  2.2695    1.09163     2.25227   0.0337423 -0.272605  -0.243169 
H -2.46433  -0.49233     1.54433   0.190966  -0.105654   0.273672 
H -4.85199  -0.0690352   1.30167   0.588929   0.718814  -0.682969 
36
Energy=-231.511820345 Properties=species:S:1:pos:R:3:forces:R:3
C  3.7488   -2.52747   -1.1719    -0.46457   -0.823091    2.88384  
N  3.30005  -1.23028   -1.58686    2.871      0.01458    -0.538536 
C  3.742    -1.2825    -2.95422    0.238341   1.07165    -1.53963  
C  2.0498   -0.827789  -1.26226   -3.44433   -0.131749    0.25231  
C  1.78386   0.228891  -0.372074  -0.210034  -0.16128    -1.76533  
C  0.468802  0.628327  -0.136546   1.37464    1.04654     0.720756 
C -0.633406 -0.0661599 -0.568805  -0.155258  -1.63471     0.684596 
C -1.97081   0.135059   0.0261208 -1.01837    0.634027   -1.5842   
C -2.43654   0.749187   1.12742    2.376     -0.307892   -0.253073 
C -3.79423   1.08216    1.48807   -1.05623   -0.429896    0.156837 
C -4.40097   2.3041     1.21914    1.33656    0.843943   -1.31982  
C -5.71375   2.59001    1.42331   -1.01757    0.762049   -0.0824298
C -6.46482   1.61431    2.03456   -0.742827  -0.863305    0.635628 
N -7.8412    1.84361    2.37469   -0.63658    0.0200775   1.13013  
O -8.38309   2.83955    1.95179    0.0991572  0.29034    -0.537369 
O -8.39772   1.09783    3.17618    0.667484  -0.00190149 -0.661977 
C -5.90547   0.39393    2.42416    0.39913    0.641866    0.146056 
C -4.57258   0.137677   2.15561   -0.411325  -0.538764    0.135675 
C -0.37273  -1.19498   -1.39981    1.02819    0.500984    0.0412761
C  0.934512 -1.55127   -1.78851   -0.842842   0.16047     1.30931  
H  3.05466  -3.02781   -0.492612  -0.25096   -0.0824807  -0.010492 
H  4.66758  -2.41259   -0.588888   0.248999  -0.0349766  -0.0290566
H  3.95462  -3.10347   -2.04785   -0.407077  -1.67514     0.66979  
H  4.28315  -0.408657  -3.37553   -0.967829   0.0376863   0.362225 
H  4.47441  -2.04769   -2.84122    1.24076    0.631161   -1.76548  
H  2.96658  -1.68212   -3.63573    0.106809   0.576385   -0.0783747
H  2.61738   0.84429   -0.084191   0.0257567 -0.0200216   0.330044 
H  0.373887  1.57876    0.39882   -0.290257  -0.490189    0.115615 
H -2.71635  -0.133022  -0.734966  -0.134282  -0.0295427   0.335233 
H -1.69551   0.960144   1.90519   -0.119101   0.244035   -0.108921 
H -3.86255   3.08819    0.690179   0.384107  -0.270789    0.165354 
H -6.16602   3.5589     1.11759    0.39546   -0.892807    0.345603 
H -6.50351  -0.252366   3.03338   -0.180322  -0.38633    -0.0857595
H -4.16133  -0.831533   2.43949   -0.0101824  0.343415   -0.117407 
H -1.18146  -1.78763   -1.77359   -0.368601  -0.181693    0.0188105
H  1.08092  -2.53906   -2.27955   -0.0638381  1.13735     0.0387528
36
Energy=-230.408706185 Properties=species:S:1:pos:R:3:forces:R:3
C -0.957552  -3.19755   -4.84498  -1.00464     2.2799     -0.215763 
N -1.10062   -3.60515   -3.47765   0.451124   -2.21739    -1.19673  
C  0.070528  -4.43959   -3.4078    0.3624     -1.2057      0.934742 
C -1.36105   -2.69546   -2.51062   0.383282    3.13403     1.82848  
C -2.57927   -2.63961   -1.8088    1.79809    -0.20151     0.110212 
C -2.74983   -1.71385   -0.780073 -1.28114     0.00677333  0.972635 
C -1.87023   -0.69518   -0.510579  5.26229     1.80243     0.355796 
C -1.45429    0.594257   0.384842 -5.00446    -1.16671     0.563675 
C -0.728574   0.99844    1.44167   0.968147   -2.22026    -0.694579 
C -0.996184   2.03169    2.41499  -0.699761    0.618892   -0.48703  
C -0.0412319  2.83192    3.03245   1.77255    -0.350832   -1.07108  
C -0.308961   3.89311    3.83807   0.411937    0.914168    0.622654 
C -1.63249    4.11945    4.13262  -0.948302   -0.138472    0.961637 
N -1.99716    5.11724    5.10192  -0.162311    1.79474    -0.699177 
O -3.00618    4.98974    5.75766  -0.102607   -0.710628    0.126531 
O -1.35196    6.16222    5.1082    0.289437   -0.822669    0.0345047
C -2.64688    3.3002     3.6288    0.6261     -0.366504    0.381073 
C -2.32278    2.25721    2.77937  -0.836725    0.44058    -0.0516292
C -0.669584  -0.688348  -1.27945  -0.131221   -2.12688    -1.60274  
C -0.38395   -1.69045   -2.22872  -1.00169     1.23076    -0.119755 
H  0.0919954 -3.06917   -5.11987  -0.00903187 -0.0302479  -0.434719 
H -1.39767   -2.20397   -4.97289  -0.361973   -0.00225205 -0.173441 
H -1.46596   -3.89419   -5.47558  -0.141086   -0.421038   -0.58075  
H  0.274387  -5.04809   -2.5011   -0.281793    0.92293    -0.134356 
H -0.229179  -5.13314   -4.15871   0.548202   -1.30061    -0.637683 
H  0.96954   -3.92149   -3.7935    0.1463     -0.256218    0.79538  
H -3.25191   -3.46914   -1.93449  -0.306197    0.188054   -0.0684772
H -3.6381    -1.88267   -0.162481  0.152662    0.413721   -0.140629 
H -2.37469    1.15832    0.180797  0.310555    0.856516    0.264258 
H  0.155415   0.395039   1.67194   0.00523263  0.120746    0.0257568
H  1.01464    2.72481    2.79129  -0.148608   -0.430489   -0.149313 
H  0.492305   4.54879    4.24403  -0.765124   -0.625284   -0.311404 
H -3.63329    3.43505    4.0229   -0.362472    0.124248   -0.151959 
H -3.12992    1.64761    2.37196   0.34911     0.114679    0.110676 
H  0.0634002  0.0763542 -1.12795   0.236598    0.190391   -0.018893 
H  0.474275  -1.52586   -2.91767  -0.524863   -0.559858    0.852095 
36
Energy=-229.983743252 Properties=species:S:1:pos:R:3:forces:R:3
C  1.44296    4.84075   1.6753     0.613994  -1.45062     2.19184  
N  0.377631   4.62557   0.739212   1.81793    2.99331     0.507096 
C  1.0557     5.21556  -0.386107  -1.00677    0.880726   -2.82711  
C -0.227749   3.41803   0.662671  -0.0377795 -3.39406    -0.155508 
C -1.55522    3.19087   1.07004    1.2032    -0.00530453 -1.30454  
C -2.13132    1.93243   0.900257  -1.51954   -0.21848     0.232474 
C -1.43109    0.811303  0.530427   3.56888   -2.12498    -3.09566  
C -1.46822   -0.750763  0.155251  -3.58151    1.34137     2.7708   
C -1.68451   -1.58414  -0.877034   0.213461   1.92486    -1.31175  
C -2.28661   -2.89715  -0.901275   0.392757  -0.127094    1.2016   
C -2.337     -3.75851  -1.99173    1.34117    0.849344   -1.43802  
C -2.7892    -5.03964  -1.95933   -0.18073   -0.978597   -0.598247 
C -3.32513   -5.46966  -0.768702  -0.605755  -0.584994    1.04654  
N -3.90841   -6.77679  -0.651196  -1.13224   -0.287642    0.375644 
O -3.82311   -7.53656  -1.5892     0.475662  -0.0852551  -0.450875 
O -4.57815   -7.0504    0.34122    0.686703   0.48904    -0.227798 
C -3.3996    -4.6317    0.347667  -0.154157   0.439543   -0.59727  
C -2.88703   -3.3487    0.273073  -0.311254  -0.684322    0.812469 
C -0.0587189  1.01369   0.201189   0.370719   2.45921     0.283796 
C  0.532323   2.29331   0.213766  -0.401635  -0.966205    1.18817  
H  2.10591    5.64738   1.35368   -0.430302  -0.192172    1.61184  
H  2.07886    3.95033   1.68319    0.333979  -0.267347    0.45645  
H  1.04486    5.00057   2.65377   -0.123589   0.0856486   0.933501 
H  1.33925    4.63527  -1.28988    0.0602729 -0.260303    0.771718 
H  0.263301   5.85785  -0.693141  -0.463056   1.18874    -1.37497  
H  1.86984    5.86844  -0.0168832 -0.652354  -0.560649   -1.89323  
H -2.15422    4.05817   1.28297   -0.134119  -0.103474    0.333132 
H -3.21573    1.90761   1.04992    0.30937   -0.324031    0.133669 
H -1.72389   -1.1334    1.15283    0.328608  -0.595748   -0.1417   
H -1.4817    -1.17397  -1.87161   -0.0585621 -0.0889387   0.0398582
H -1.8797    -3.48287  -2.94009   -0.0385235  0.441063    0.180427 
H -2.73482   -5.71214  -2.84337   -0.113467   0.618384    0.83193  
H -3.96869   -4.97527   1.18707    0.12257   -0.125656    0.394274 
H -2.92646   -2.71981   1.16303   -0.0492879 -0.212167   -0.377505 
H  0.55267    0.186565 -0.0938592  0.210101  -0.239351   -0.0765275
H  1.63997    2.35631   0.127463  -1.05474    0.166149   -0.426526 
36
Energy=-228.950936634 Properties=species:S:1:pos:R:3:forces:R:3
C -2.09223     2.24067  -5.0277   -3.41618     0.739769   1.62293  
N -1.6369      0.889175 -4.87901  -0.686002    0.881427  -3.26775  
C -0.523578    0.959157 -5.78389   2.38509    -1.58156   -0.116846 
C -1.54537     0.348196 -3.64229   0.994703   -0.228124   3.13027  
C -2.35972    -0.709915 -3.19848   1.99598     0.174151  -0.362612 
C -2.16247    -1.25787  -1.9315   -1.12541    -1.24917    0.266101 
C -1.33936    -0.711487 -0.978616  1.45067     5.90744    2.12901  
C -1.23606    -0.442367  0.657607 -1.2371     -5.06113   -1.44708  
C -1.21413     0.236274  1.81773  -0.00792683  1.18151   -2.55792  
C -1.14596    -0.293683  3.15803   0.140567   -0.198401   0.287781 
C -1.82058    -1.43801   3.56911  -0.468741   -1.12298   -1.64593  
C -1.69358    -2.02902   4.78624  -0.346483   -0.919885   0.729788 
C -0.905956   -1.3762    5.70449   0.0967662   0.846773   1.20633  
N -0.829198   -1.82023   7.07041   0.436186   -1.85076    0.0615806
O -0.00726377 -1.32565   7.80811   0.0547634   0.728372   0.0715273
O -1.47461    -2.81263   7.39734  -0.182895    0.71604   -0.456157 
C -0.270572   -0.168956  5.39977  -0.694228   -0.0603879 -0.331923 
C -0.399946    0.368982  4.13159   0.536366    0.312679   0.361889 
C -0.574141    0.419081 -1.38972  -0.291365    0.0866819 -2.51314  
C -0.627711    0.919408 -2.70643  -0.674892   -0.103396   0.96851  
H -2.2014      2.76271  -4.07421   0.120947    0.122066   0.236823 
H -3.10052     2.23279  -5.45263  -0.215241    0.114538  -0.178153 
H -1.42901     2.74263  -5.69822  -1.36525     1.74003    0.27669  
H -0.662788    0.571603 -6.81557  -0.141632   -0.457312   0.833103 
H -0.446234    2.01706  -5.88163   2.6637     -0.43656   -1.1427   
H  0.417112    0.613216 -5.31396  -0.284917   -0.548868  -0.457611 
H -2.95138    -1.21362  -3.94183  -0.283508   -0.0256251  0.153384 
H -2.69454    -2.19901  -1.75802  -0.116449    0.433436   0.369709 
H -1.22954    -1.53833   0.733474  0.075653   -0.347638   1.74801  
H -1.16216     1.32642   1.73156  -0.0465019  -0.105424   0.271848 
H -2.41398    -2.01744   2.86439   0.0100811   0.456062  -0.235577 
H -2.1968     -2.98853   5.03695   0.424498    0.937566  -0.154185 
H  0.193898    0.36265   6.20486   0.406244    0.0992017  0.0722523
H  0.127574    1.29552   3.90284  -0.229474   -0.252353  -0.0174528
H  0.0883301   0.901009 -0.701342  0.0983741   0.170624   0.209811 
H -0.152238    1.90492  -2.90889  -0.0763805  -1.09879   -0.122323 
36
Energy=-232.05103962 Properties=species:S:1:pos:R:3:forces:R:3
C  1.55975   4.94825   0.963779   -2.6881     0.448907  -0.294244 
N  1.87681   3.80691   0.156002    1.70126    1.69699   -0.430582 
C  3.23848   3.65641   0.599713    1.43714   -0.788792  -0.361091 
C  1.03976   2.74465   0.11778    -2.21473   -2.45402    1.41362  
C  0.317818  2.36944  -1.03015     1.17409   -0.597597   0.91566  
C -0.4763    1.2234   -1.01111     0.24461    0.653097  -1.56699  
C -0.770275  0.512106  0.1254      0.62101   -0.0833281  1.28033  
C -1.66751  -0.635369  0.185962   -0.577558  -0.679982   0.458872 
C -2.16929  -1.38317  -0.811998    1.18783    1.48879   -0.474434 
C -3.10626  -2.47913  -0.745503   -0.781227  -0.591254   0.199361 
C -2.77312  -3.764    -0.331164    1.7669     0.438347   0.92348  
C -3.65598  -4.77777  -0.131985   -0.592175  -1.3375     0.289334 
C -4.96541  -4.52321  -0.464123   -0.898703   0.414414  -0.940745 
N -5.98335  -5.53724  -0.421207   -0.0317365 -2.13754    0.120686 
O -6.62271  -5.64832   0.600191   -0.213439   0.561411   0.249684 
O -6.07564  -6.35612  -1.33182     0.368674   1.21895    0.236156 
C -5.36478  -3.28651  -0.978969    0.645854  -0.501312  -0.164702 
C -4.4324   -2.27451  -1.12362    -0.473706   0.27919   -0.0117275
C -0.112858  0.939681  1.31609     0.577718   0.859959  -0.749704 
C  0.814626  2.00113   1.31808    -1.62619   -0.22208   -0.276409 
H  1.31135   4.67265   1.99136     0.28631    0.0826356  0.372794 
H  0.651992  5.42427   0.580838   -0.0713983  0.156863  -0.149743 
H  2.37274   5.63917   0.907992    0.0635459  0.607879   0.162682 
H  3.8535    2.792     0.270331   -0.93466    0.0773162  0.340289 
H  3.62687   4.50103   0.079635    1.47458    0.620764  -0.279792 
H  3.3396    3.87382   1.68042     0.260013  -0.798903  -0.197038 
H  0.58774   2.84987  -1.95356    -0.293818   0.164009  -0.111556 
H -0.82768   0.90031  -1.99656    -0.259102   0.0703897  0.464525 
H -1.98643  -0.901828  1.20293     0.252059   0.063902  -0.283058 
H -1.89218  -1.07429  -1.82509    -0.0973703 -0.200221   0.110243 
H -1.76077  -3.9996   -0.00846202  0.0730353  0.405999  -0.26038  
H -3.34608  -5.76488   0.275845   -0.261135   0.890575  -0.443814 
H -6.3613   -3.20896  -1.36294    -0.317861   0.307489   0.101475 
H -4.76814  -1.30699  -1.49815     0.219688  -0.262163   0.10041  
H -0.293636  0.435715  2.24255    -0.177116  -0.24005    0.256446 
H  1.14804   2.39964   2.30211     0.155709  -0.613144  -1.00003  
36
Energy=-229.283477039 Properties=species:S:1:pos:R:3:forces:R:3
C -6.71014   -0.45702   1.44362    0.723596   0.553962   1.17093   
N -6.10939   -0.981427  0.251163  -4.4113    -2.25457    0.824863  
C -7.00447   -0.360681 -0.683248   0.968414   0.350278  -2.55167   
C -4.7621    -1.01107   0.131048   2.87884    1.42973   -0.10904   
C -4.01133   -2.20106   0.131377  -0.385944   1.46481   -1.11487   
C -2.63112   -2.1551   -0.0618311  0.966455  -1.42364   -0.025074  
C -1.89472   -0.996772 -0.0651103  0.191576   6.68417    0.2909    
C -0.450947  -0.160633  0.0785242  0.978251  -5.82038   -0.594119  
C  0.387338   0.857082 -0.183095  -3.4344    -0.384875  -0.900212  
C  1.82815    0.816622 -0.264609   1.05747   -0.308749   1.11105   
C  2.56965    0.39437  -1.36254   -1.58047    0.106591  -1.53356   
C  3.92488    0.432923 -1.45576    1.0611    -0.0375059 -0.638542  
C  4.60472    0.83319  -0.330004   0.663128  -0.425877   1.08813   
N  6.0396     0.751067 -0.277263   0.949119   1.39589   -0.959345  
O  6.60756    0.761979  0.791237  -0.354332  -0.389272   0.454052  
O  6.65494    0.850428 -1.33547   -0.679477  -0.510414   0.250417  
C  3.93514    1.18158   0.846549  -0.1332    -0.603038  -0.382602  
C  2.55192    1.16431   0.875019   0.406939   0.500127   0.41046   
C -2.63934    0.215732  0.0250498 -3.01865   -0.708947  -0.0980231 
C -4.0481     0.22624   0.0720372  0.841817  -0.335217   1.01566   
H -7.79552   -0.37459   1.35012    0.307908  -0.564523   0.400979  
H -6.36702    0.574293  1.56986    0.0776821  0.408602   0.500365  
H -6.41276   -1.03567   2.29107    0.0517848 -0.32405    0.761189  
H -8.09649   -0.405197 -0.484656   0.956214  -0.77619   -0.273464  
H -6.7336     0.663835 -0.575072  -0.320596   1.74191   -0.656415  
H -6.73958   -0.652524 -1.71769   -0.440919  -0.0620306  0.287256  
H -4.5594    -3.1224    0.0471319  0.159426  -0.185718   0.237601  
H -2.1686    -3.129    -0.252962   0.18625    0.295862   0.328635  
H  0.0143698 -1.12135   0.338211   1.58725    0.404851   0.315127  
H -0.0836503  1.79411  -0.497264   0.325875   0.0880381 -0.0449312 
H  2.07768    0.117912 -2.29315   -0.390332  -0.0916474  0.3262    
H  4.46511    0.156068 -2.38756   -0.464816   0.189661   0.910522  
H  4.52625    1.32901   1.72709    0.0885676  0.324428   0.245322  
H  2.04628    1.46846   1.79202    0.0587698 -0.16218   -0.324252  
H -2.13468    1.15927   0.0309774 -0.125735   0.248459  -0.00493967
H -4.55365    1.18454   0.325759   0.253744  -0.818527  -0.718613  
36
Energy=-228.854148917 Properties=species:S:1:pos:R:3:forces:R:3
C -4.39774   1.51693    4.51703    2.28917   2.35731   -0.0608304
N -4.31408   0.225118   3.89961   -2.52038   1.22696    2.2276   
C -5.7161    0.145741   3.5804    -1.77367  -2.86648   -0.77701  
C -3.34814  -0.0394014  2.98994    1.81003   0.706557  -2.78855  
C -2.28471  -0.929624   3.22733   -1.45188   0.329456  -1.06833  
C -1.36274  -1.20023    2.21681    1.24017  -1.12067    0.173902 
C -1.29454  -0.506796   1.03422   -2.6291    3.76211   -4.39111  
C -0.541124 -0.099852  -0.387303   3.1081   -3.76583    3.20096  
C -0.565324  0.0330588 -1.72471   -2.27537   0.0313749  1.4354   
C  0.519828 -0.144376  -2.65907    0.526743  0.398377  -0.194542 
C  1.80575   0.34072   -2.44776    0.123298  0.326422   2.01662  
C  2.87762   0.0963344 -3.24664    1.20753  -0.0521296 -0.281561 
C  2.63225  -0.607213  -4.40187   -0.218652  0.207041  -0.870419 
N  3.68865  -0.780027  -5.36121    0.90883  -1.78309   -0.77689  
O  3.66585  -0.192805  -6.41905   -0.452978  0.540859   0.294281 
O  4.51936  -1.65363   -5.12659   -0.427107  0.707839   0.463927 
C  1.34768  -1.04676   -4.73455    0.368881  0.73662    0.180449 
C  0.298093 -0.806703  -3.86557   -0.250902 -0.40063   -0.315853 
C -2.31681   0.46385    0.82073   -1.93913  -0.137346   2.29716  
C -3.35816   0.669324   1.74824    1.39677   0.453923   0.0766482
H -5.42226   1.89633    4.51652    1.26301   0.780712   0.717753 
H -3.83983   2.23405    3.90733    0.467589  0.455653   0.197922 
H -3.97334   1.47901    5.49677    0.303848  0.212315   0.810279 
H -6.10195   0.199808   2.54014    0.607344  0.475448   0.28621  
H -5.86658  -0.861907   3.89138   -1.32508  -1.42034   -0.0245796
H -6.28108   0.784516   4.28622   -0.498956 -1.45384   -1.24323  
H -2.35469  -1.54887    4.10368    0.334733  0.045574   0.126163 
H -0.704007 -2.05058    2.42155    0.14729   0.403057  -0.171851 
H  0.430723 -0.3485     0.0606101  0.901817  0.39982   -0.970991 
H -1.54841   0.223338  -2.1673     0.162344 -0.275581  -0.212767 
H  2.0606    0.857975  -1.52473   -0.503774  0.0831844 -0.0252123
H  3.90237   0.443712  -2.98982   -0.964515 -0.250169  -0.266911 
H  1.20045  -1.44624   -5.71701   -0.170279 -0.377291  -0.127433 
H -0.691098 -1.18359   -4.12737    0.257877  0.181574   0.145231 
H -2.32857   1.04605   -0.0769818 -0.166641  0.198405  -0.112698 
H -4.01098   1.55978    1.6096     0.143032 -1.11719    0.0302689
36
Energy=-231.28708862 Properties=species:S:1:pos:R:3:forces:R:3
C -6.90467  -1.27001    0.201689   1.59278   -3.01101   -1.06359  
N -6.17224  -0.11437   -0.227042  -3.83243   -0.575885   0.448027 
C -6.87973   0.771502   0.659836   0.355169   2.94014   -0.474997 
C -4.82288  -0.152718  -0.317935   3.12363   -0.642908   1.17286  
C -4.12712  -0.0742618 -1.53838   -0.35624    0.697283   1.52845  
C -2.73285  -0.0553903 -1.5465     0.478682   0.391506  -1.28973  
C -1.95545  -0.303727  -0.442873   0.604653   1.06058    3.74583  
C -0.474176 -0.272701   0.0220038 -0.297058  -1.25849   -3.06632  
C  0.486619  0.663354   0.109099  -1.53364    0.536685  -0.351824 
C  1.91414   0.46227    0.0527851  0.0596435  0.0388626  0.805644 
C  2.51851  -0.789677   0.0222256 -1.19899   -1.41873   -0.587543 
C  3.85086  -1.01436   -0.123405   0.844921  -0.851652  -0.0798898
C  4.66035   0.096514  -0.143345   1.00118    0.931062   0.67716  
N  6.09416  -0.0165219 -0.132467   0.574315  -1.41464   -1.11989  
O  6.75707   0.907361  -0.54643   -0.105505   0.739859   0.270197 
O  6.5972   -1.10736    0.123107  -0.705186   0.455809   0.323323 
C  4.13815   1.38732   -0.0203379 -0.379173  -0.511474   0.306602 
C  2.76967   1.56252    0.0843674  0.389911   0.649444  -0.27612  
C -2.65561  -0.475029   0.787248  -1.91656    0.167361  -0.645204 
C -4.05745  -0.354783   0.872656   0.964224  -1.14867   -0.626423 
H -6.6814   -1.53638    1.23744   -0.32118    0.0392482  0.326728 
H -6.58508  -2.14005   -0.37983   -0.0983567 -0.316448  -0.211036 
H -7.94585  -1.09645    0.0365944 -0.448592  -0.446166  -0.0980476
H -6.57129   0.946535   1.71253   -0.0749762 -0.808896  -0.361288 
H -6.68271   1.68385    0.146508  -0.2319     1.83239    0.0730845
H -7.96359   0.573561   0.552731   0.767141   0.515622   0.515692 
H -4.69719   0.204133  -2.40664    0.0873328 -0.277659  -0.231052 
H -2.28989   0.215025  -2.51066    0.160985  -0.335886   0.320939 
H -0.134371 -1.31395   -0.0632132  0.031496   0.196548   0.373542 
H  0.140007  1.7015     0.135107   0.314543  -0.168597  -0.0761457
H  1.91806  -1.69658   -0.0161728 -0.223762   0.304086   0.196056 
H  4.2743   -2.03809   -0.220512  -0.335537   0.968612   0.165729 
H  4.83247   2.19101    0.115629   0.0893447  0.338303  -0.233598 
H  2.37832   2.57829    0.148816   0.0229306 -0.349014   0.0548118
H -2.11779  -0.674422   1.69057    0.243531  -0.0727538  0.251346 
H -4.55159  -0.679375   1.8154     0.352662   0.805479  -0.76333  
36
Energy=-233.385528701 Properties=species:S:1:pos:R:3:forces:R:3
C -3.27809    1.07247   -3.18098   -0.176382    0.829429   0.072962 
N -1.91849    1.1607    -3.64988   -1.44331     0.114734  -1.15428  
C -1.67086    1.68305   -4.97234   -0.352276   -1.13399    0.0395143
C -0.903581   0.954553  -2.79123    2.01569    -1.73788    0.666425 
C -0.896417   1.46788   -1.48965    0.686709   -0.149445   0.0512021
C  0.0337507  1.0622    -0.554414   0.572542   -0.392812  -0.527058 
C  1.03116    0.137295  -0.908405   0.271964    0.074154   0.867363 
C  1.96189   -0.388428   0.0950468 -0.328093   -0.488264  -1.02997  
C  2.10802    0.0107216  1.36494    0.27241    -0.227332   0.286147 
C  3.01047   -0.537521   2.3533     0.163346   -0.430299   0.895944 
C  3.71564   -1.7805     2.31825   -0.779135    0.716077  -0.763897 
C  4.56264   -2.19673    3.30178   -0.184903    0.804516  -0.048984 
C  4.75131   -1.37665    4.41402    0.0478369  -1.27429   -0.0377986
N  5.61482   -1.82429    5.44612    0.493915   -0.891728  -0.539128 
O  6.02923   -2.97365    5.37815   -0.170433    0.169137   0.0253987
O  5.94328   -1.0476     6.30135    0.0857448   0.755807   0.817287 
C  3.98248   -0.266975   4.5713    -0.681724    1.03859   -0.609046 
C  3.13763    0.168777   3.56084    0.330404    0.268211   0.244402 
C  1.11396   -0.307168  -2.23815   -0.0756624   0.314914   0.688122 
C  0.166323   0.0382721 -3.14997   -1.23843     1.10288    0.128139 
H -3.72643    0.0998559 -3.35441    0.00314367 -0.243263  -0.340836 
H -3.95704    1.85805   -3.55088    0.397492   -0.206302  -0.391154 
H -3.25549    1.23239   -2.12686   -0.118933   -0.115593   0.943412 
H -0.619506   1.56595   -5.13154    0.548413    0.0663365 -0.473827 
H -2.24722    1.19971   -5.78764    0.256786   -0.0893398  0.557546 
H -1.93393    2.70945   -4.96558   -0.199753    1.27889   -0.225576 
H -1.53658    2.27971   -1.24401   -0.679206    0.269328   0.198834 
H  0.0816982  1.45069    0.44932   -0.386147    0.178998  -0.0783665
H  2.52111   -1.25791   -0.270712   0.0341788   0.41271    0.202404 
H  1.53566    0.841906   1.74985    0.0183078   0.111069  -0.104423 
H  3.54308   -2.42694    1.48174    0.030755   -0.148579  -0.352524 
H  5.11777   -3.09247    3.23022    0.315483   -0.73246   -0.106139 
H  4.04914    0.304831   5.45714    0.146872    0.425064   0.775806 
H  2.63903    1.12021    3.75435   -0.0866658  -0.393059  -0.345682 
H  1.95217   -0.910245  -2.50695    0.218203   -0.472017  -0.196641 
H  0.180079  -0.411008  -4.12975   -0.00913941  0.195809  -0.135574 
36
Energy=-231.973032378 Properties=species:S:1:pos:R:3:forces:R:3
C  5.46066   1.36209   -3.26829   0.440468   0.0817112   -0.0814455
N  5.3193    1.88315   -1.93077   0.36792    0.046711    -1.49478  
C  6.19326   2.92735   -1.4521    0.256611  -0.475634    -0.721588 
C  4.20599   1.55079   -1.2526   -1.19501   -1.35456      2.38307  
C  2.94103   1.50533   -1.84883  -0.187145  -0.0262741    0.613961 
C  1.85499   0.947386  -1.20566   0.298066  -0.0876971    0.863449 
C  1.99306   0.438645   0.097303 -0.815178  -0.181912    -0.255951 
C  0.885973 -0.255175   0.762554  0.095037  -0.545047     0.489177 
C -0.383359 -0.34948    0.34638  -2.65795    1.52074     -2.39792  
C -1.7133   -0.91654    0.735938  1.80294   -1.42266      3.14632  
C -3.12133  -0.747796   0.555727  2.01274    1.01051     -0.945306 
C -4.0608   -1.49005    1.20719   0.850536  -0.740915     0.0999084
C -3.63599  -2.46442    2.11016  -0.856256   0.999661    -0.39566  
N -4.6381   -3.20436    2.78868  -0.399099  -1.62884     -0.2477   
O -5.22311  -4.08033    2.16591   0.182962   0.643104    -0.030744 
O -4.80995  -2.9909     3.95806  -0.0393327  0.366203     0.774942 
C -2.31981  -2.55171    2.43766   0.987004  -0.0229843   -0.0750862
C -1.36174  -1.8129     1.75874  -0.97031   -1.23907      0.642583 
C  3.22406   0.573983   0.759844 -0.745462  -0.0588046   -0.387193 
C  4.3146    1.06522    0.113186  0.145312   0.752082    -1.57203  
H  4.81611   1.82294   -4.0094   -0.337864   0.087716    -0.143069 
H  5.39959   0.26565   -3.36331  -0.457574   0.315602     0.499242 
H  6.4686    1.58423   -3.53655   0.870212   0.262611    -0.48281  
H  6.92076   2.4215    -0.852732  0.987644   0.172745     0.540486 
H  6.68676   3.53806   -2.23569  -0.365055  -0.633585     0.181717 
H  5.614     3.58563   -0.857224 -0.442802   0.711583     0.712661 
H  2.77471   2.02125   -2.76281   0.0778899  9.02619e-05 -0.750437 
H  0.863389  0.9136    -1.62554   0.159606   0.0959793   -0.355732 
H  1.20955  -0.805713   1.65402  -0.15964    0.382811    -0.106679 
H -0.707259  0.156676  -0.551126  0.988069   0.833541    -0.731377 
H -3.44857   0.0248264 -0.110136 -0.123105   0.256194    -0.362221 
H -5.09491  -1.38853    1.0176   -0.730163   0.264221    -0.235298 
H -2.003    -3.21896    3.19299   0.16907   -0.634056     0.67131  
H -0.328928 -2.02942    2.03748  -0.465993   0.297887    -0.245589 
H  3.26608   0.292191   1.78814   0.20873   -0.306934     0.42739  
H  5.27643   1.04637    0.599542  0.0471154  0.257269    -0.027594 
36
Energy=-231.297635177 Properties=species:S:1:pos:R:3:forces:R:3
C -0.263431   4.5768    2.63178   -0.260815   0.544131  -0.117866 
N  0.357227   4.64535   1.33162   -0.979022   0.264123   0.431548 
C  0.555652   5.90415   0.653839  -0.351258  -0.73082   -0.260599 
C  0.959604   3.53191   0.876395   0.10507   -2.31302   -2.11902  
C  1.73317    2.70087   1.69409    0.426366   0.0557675 -0.682913 
C  2.15124    1.45457   1.27409   -0.0866247  0.189183  -1.00275  
C  1.83348    1.00383  -0.018765  -2.07885   -2.419      1.68773  
C  1.81545   -0.591287  0.013378   1.89221    1.55839   -2.67698  
C  0.97542   -1.57424  -0.335103  -1.70332    0.335912   1.69258  
C  1.04274   -3.02793  -0.638119   3.10114   -0.360852  -0.558387 
C  0.889313  -4.26876   0.0549282 -0.427721   1.98535    0.305876 
C  1.23856   -5.47655  -0.471608  -0.245857   0.573544  -0.796871 
C  1.78685   -5.5146   -1.75345    0.16804   -0.671969   1.13483  
N  2.17228   -6.77283  -2.28223   -0.666514  -0.850199   0.437888 
O  1.85601   -7.77502  -1.65533    0.160815   0.321997  -0.0565922
O  2.73491   -6.80099  -3.34298    0.575738   0.0732334 -0.829031 
C  2.10351   -4.35391  -2.3857    -0.361173   1.13852   -0.3721   
C  1.72769   -3.12603  -1.86057   -0.0773836 -0.649986  -0.728692 
C  1.15496    1.86384  -0.897764   0.450033  -1.09346    0.422183 
C  0.685595   3.06733  -0.473435   0.550569   0.98111    1.5695   
H  0.416509   4.39125   3.45659    0.243202  -0.189354   0.084276 
H -1.1263     3.89545   2.7103     0.508747  -0.279136  -0.392035 
H -0.689398   5.54347   2.77786   -0.345776   0.872315   0.456272 
H  1.59195    6.13873   0.778192   0.785953   0.628012  -0.275003 
H  0.276066   5.91969  -0.419521   0.194922  -0.345902   0.536061 
H -0.049578   6.61992   1.14792   -0.462359   0.895578   0.354477 
H  2.11792    3.07912   2.60957   -0.121845   0.174398   0.725722 
H  2.76414    0.797362  1.86834   -0.124591   0.108003   0.386766 
H  2.89743   -0.737013 -0.0894984 -0.138758  -1.00468    0.510999 
H -0.0935487 -1.43172  -0.274967  -0.5057     1.01018   -0.0457758
H  0.502207  -4.23645   1.05318   -0.223103   0.0447142  0.352663 
H  1.06449   -6.3872    0.0344064 -0.0989477 -0.61201    0.507919 
H  2.60917   -4.37446  -3.31307    0.433791  -0.141595  -0.787866 
H  1.94862   -2.26569  -2.49482   -0.0965929 -0.078338   0.560524 
H  1.03611    1.54454  -1.90894   -0.413699  -0.193262  -0.437966 
H  0.0627128  3.65711  -1.12626    0.173316   0.179107  -0.0173665
36
Energy=-232.055607727 Properties=species:S:1:pos:R:3:forces:R:3
C  4.54445    3.61631   -2.55544   -0.114374    0.833847     0.16968   
N  4.72023    3.18453   -1.19205    0.923208    1.12859     -0.44985   
C  5.88198    3.62049   -0.454519  -0.460426   -0.0414582    0.00399784
C  3.70687    2.57226   -0.553245  -1.1466     -2.44013      1.02703   
C  2.37888    3.00127   -0.653442  -0.0426999  -0.235776     0.850797  
C  1.33132    2.23602   -0.182828   0.470717   -0.506333     0.652632  
C  1.58562    1.00693    0.449849  -1.82509    -1.9612      -2.8666    
C  0.33162    0.0239753  0.223688   1.94437     2.04512      3.52882   
C  0.188649  -1.283     -0.0306157  0.163917    0.371456    -0.310561  
C -0.916936  -2.13458    0.354117  -0.641185   -0.642679     0.476981  
C -2.08369   -1.78577    1.1028     1.09941     0.57557     -0.45384   
C -3.05378   -2.67832    1.44959    0.521585   -0.158627    -0.681147  
C -2.90487   -4.01115    1.06673   -0.861036    0.7266       0.847315  
N -3.93464   -4.91738    1.42934    0.877896   -1.30874     -0.0524307 
O -3.73541   -6.09814    1.17731   -0.150514    0.123421    -0.15168   
O -4.89583   -4.51741    2.02823   -0.790751    0.513251     0.264783  
C -1.74076   -4.42321    0.499034   1.04197     0.266418    -0.717788  
C -0.763545  -3.51204    0.125531  -0.189877   -0.273478    -0.346077  
C  2.91502    0.607109   0.663073  -1.06464    -0.0786008   -0.10467   
C  3.95034    1.323      0.148912   0.0331029   1.80801     -0.56003   
H  4.8404     2.86761   -3.2827     0.334267   -0.260476    -0.0161625 
H  5.01885    4.57839   -2.80899    0.260224   -0.383164     0.335304  
H  3.50342    3.803     -2.69206   -0.917192   -0.000592041 -0.379807  
H  6.35933    4.33783   -1.08852    0.570631    0.496062    -0.0258109 
H  5.69165    4.05029    0.550247  -0.330427   -0.107382    -0.606432  
H  6.50114    2.77087   -0.322119   1.1174     -0.738901     0.293267  
H  2.1721     3.99036   -0.982312  -0.0865277   0.510728    -0.557587  
H  0.299628   2.54353   -0.224709   0.00505683  0.245726    -0.350279  
H -0.386511   0.533801   0.877039  -0.595954   -0.431864    -0.594412  
H  0.909144  -1.8068    -0.641474   0.347502    0.042603     0.136987  
H -2.1806    -0.769871   1.42831   -0.0887968   0.37618     -0.0254588 
H -3.93577   -2.38944    1.95384   -0.605908    0.3083       0.440019  
H -1.58128   -5.44783    0.296926   0.0203238  -0.871689    -0.16053   
H  0.0877732 -3.94042   -0.406467  -0.0861458   0.463491     0.24145   
H  3.08036   -0.266374   1.2532     0.185867   -0.591383    -0.0172234 
H  4.95358    0.934739   0.218095   0.0807061   0.197105     0.159315  
36
Energy=-231.080146999 Properties=species:S:1:pos:R:3:forces:R:3
C -2.08835    -0.903544   4.24902   -0.628029    0.48029     0.422737 
N -2.61041    -0.746189   2.9152    -0.895439   -0.327929    0.540767 
C -4.0231     -0.9121     2.6694     0.40271     0.159566   -0.285034 
C -1.81639    -0.240293   1.95424    1.70916    -0.414461   -2.36842  
C -0.967518    0.850889   2.16963   -0.276171    0.188688   -0.753515 
C -0.00121494  1.21101    1.25256   -0.628877   -0.477357   -0.651744 
C  0.126376    0.498808   0.0475317  3.10821    -0.694745    2.01402  
C  1.61642     0.699305  -0.454418  -2.51475     0.310247   -2.58237  
C  2.69991    -0.0438929 -0.713295  -1.61968    -1.95388    -0.0613346
C  3.75926    -0.0219061 -1.73616    1.56022     2.36928    -0.251408 
C  4.01178    -0.646959  -2.99673   -1.46047    -0.164019    1.68456  
C  5.02559    -0.281904  -3.83154    0.0320284   0.839538    0.580897 
C  5.87659     0.751109  -3.43926   -0.0962751  -1.1906     -0.597995 
N  6.93934     1.09351   -4.314     -0.158637    1.07962    -1.10819  
O  6.65711     1.42362   -5.45801   -0.12418    -0.477372    0.41525  
O  8.0557      1.11371   -3.87143    0.756327   -0.111882    0.486185 
C  5.7797      1.26431   -2.18449   -0.309397    0.121625    0.854376 
C  4.73475     0.90954   -1.34372    0.393303    0.425898   -0.446407 
C -0.786266   -0.528729  -0.242103   1.20405     0.749677   -0.232327 
C -1.70068    -0.930804   0.680364  -0.631755    0.972429    1.63923  
H -1.34573    -1.68971    4.33572   -0.0265703  -0.353937   -0.21185  
H -2.85209    -1.03546    5.03276   -0.0286287  -0.273354   -0.618909 
H -1.6146      0.0159082  4.50866    0.696866    0.764104    0.455707 
H -4.50679    -0.538066   3.5472    -0.78766     0.237174    0.382081 
H -4.42216    -0.416909   1.76053    0.648239   -0.00036304  0.56857  
H -4.19629    -1.95211    2.56388   -0.705863   -1.24783    -0.0715089
H -1.14608     1.49789    2.99347    0.0626365   0.15016     0.751741 
H  0.655247    2.05633    1.37582    0.0140234   0.0178317   0.418478 
H  1.42591     1.60722   -1.03914    1.01427     0.1192     -0.26406  
H  2.88074    -0.960568  -0.171421  -0.611731   -0.481597    0.494289 
H  3.38097    -1.46436   -3.28193   -0.373496   -0.190901   -0.153591 
H  5.16055    -0.718162  -4.78396   -0.00264285 -0.461596   -0.662692 
H  6.48275     1.97631   -1.84553    0.635595    0.631157    0.18587  
H  4.70015     1.451     -0.396672  -0.265317   -0.421046   -0.235174 
H -0.744266   -0.968503  -1.21339    0.146346   -0.519908   -0.332425 
H -2.30817    -1.79972    0.48554   -0.238408    0.146302   -0.0058086
36
Energy=-232.794407921 Properties=species:S:1:pos:R:3:forces:R:3
C  0.542424   2.76702  -4.97188  -0.736186   0.0379563  -0.080408  
N  0.545898   3.31107  -3.63765   0.0954668  1.00164    -1.31768   
C  0.223532   4.70424  -3.44154   0.845992  -0.312266    0.323447  
C  0.641201   2.48444  -2.58056   1.66368   -1.03196     2.2291    
C -0.0541985  1.27292  -2.50124   0.175602   0.313958    0.732457  
C  0.226237   0.337422 -1.52623   0.879274  -0.0371796   1.36104   
C  1.20724    0.604184 -0.555616  1.29022    0.179206   -0.00504393
C  1.87453   -0.289369  0.444171 -1.5376    -1.01655    -0.445736  
C  1.09257   -0.90582   1.33962   0.532762   0.511587    0.945167  
C  1.46676   -1.82924   2.40017   0.609524  -1.69855    -0.0296779 
C  2.72021   -1.98838   3.06879  -0.672878   0.879439   -1.07717   
C  2.98136   -2.98923   3.95652  -0.851936   0.156735   -0.0238143 
C  1.98032   -3.92186   4.2273    1.32183   -0.0705295  -0.0771892 
N  2.26904   -4.97534   5.13179   0.820781   0.399145    0.736773  
O  3.34979   -4.95249   5.70525  -0.210727  -0.025536   -0.264961  
O  1.42373   -5.80348   5.33719  -0.731031  -0.742502    0.0112934 
C  0.833363  -3.91026   3.4982   -0.90942    0.70445    -0.626218  
C  0.557994  -2.87928   2.61167  -0.360089   0.00125446  0.537865  
C  1.83989    1.8581   -0.54608  -0.566287  -0.359642   -0.432092  
C  1.61542    2.76084  -1.53775  -1.23238    0.158313   -1.36897   
H  1.49978    2.86515  -5.47278   0.282089   0.308272   -0.0644791 
H -0.255565   3.14028  -5.63433   0.220772   0.378166    0.314821  
H  0.331734   1.72542  -4.88287   0.0684528 -0.922348   -0.018631  
H -0.71429    4.71409  -2.92696  -0.671857   0.552753    0.491357  
H  0.980675   5.29687  -2.88834  -0.269177  -0.483491   -0.108556  
H  0.124608   5.13781  -4.4033   -0.188095   0.564465   -0.835878  
H -0.902375   1.11505  -3.12163  -0.293935  -0.211723   -0.642181  
H -0.302105  -0.595772 -1.42275  -0.130734  -0.0884639  -0.330629  
H  2.9203    -0.598714  0.329422 -0.456633   0.574007   -0.0220748 
H  0.0508486 -0.637746  1.43744  -0.160737   0.0434338  -0.412783  
H  3.50112   -1.29387   2.83373   0.203334   0.354628   -0.0082641 
H  3.89475   -3.05618   4.48271   0.748124  -0.00781137  0.299188  
H  0.112989  -4.67201   3.62823  -0.546133  -0.685353    0.188762  
H -0.430224  -2.91912   2.15004   0.463024   0.271885   -0.131082  
H  2.48781    2.07913   0.272398  0.506438   0.13211     0.168883  
H  2.20138    3.66471  -1.5788   -0.201524   0.170493   -0.0166324 
36
Energy=-232.876014386 Properties=species:S:1:pos:R:3:forces:R:3
C  3.72448   -4.63891  -1.49582    0.0234178 -0.867296  -0.109514 
N  2.29003   -4.49605  -1.51763    0.675148  -0.388929  -0.6487   
C  1.43285   -5.62495  -1.78959    0.38918    0.785229  -0.805038 
C  1.7696    -3.33552  -1.0793    -1.50395    2.5724    -0.866707 
C  2.23708   -2.67999   0.0650002 -0.542395   0.280746  -0.057821 
C  1.85294   -1.39025   0.370704  -0.748386   0.170326  -0.612646 
C  0.940626  -0.712399 -0.45622    0.0594267  0.36253    0.68753  
C  0.604278   0.69283  -0.20768    0.0509233  0.0667201 -0.669405 
C  0.96122    1.45123   0.836693   1.01387   -0.103466  -0.58187  
C  0.81075    2.88313   1.056     -1.03561    1.43514    0.452774 
C  1.27263    4.02059   0.323646   0.0901049 -1.87243    0.0111692
C  0.894678   5.30095   0.598969  -0.773572  -0.318537   0.479289 
C  0.0166838  5.52645   1.65891    0.687151   0.324052  -0.716334 
N -0.381723   6.86012   1.93302    0.509634   0.766203   1.20171  
O -0.0762702  7.30017   3.03323   -0.26265   -0.319965  -0.168373 
O -0.923619   7.51206   1.08222   -0.323234   0.111562  -0.726144 
C -0.320503   4.50086   2.48455   -0.0001371 -1.00245    0.229086 
C  0.0450936  3.19501   2.19164   -0.20841    0.187533   0.0874267
C  0.370948  -1.38807  -1.54781    0.288417   0.389448   0.726162 
C  0.789082  -2.63516  -1.89234    1.0533    -1.08391    0.838042 
H  4.26598   -3.77855  -1.11685   -0.369289   0.223164  -0.185903 
H  4.16603   -4.95383  -2.45541   -0.411693   0.412738  -0.131497 
H  3.92547   -5.45797  -0.843139   0.615797  -0.855848   0.859725 
H  0.547295  -5.45976  -1.21262   -0.700028  -0.167209   0.131175 
H  1.18091   -5.78261  -2.85832    0.105826   0.28421    0.312268 
H  1.93922   -6.4929   -1.45345    0.363141  -1.0501     0.385593 
H  2.79957   -3.22212   0.785353   0.6803    -0.312457   0.207246 
H  2.17645   -0.862703  1.2526     0.290888  -0.306541   0.063751 
H  0.060774   1.1425   -1.04726    0.0754618  0.0298688  0.422578 
H  1.52961    1.03087   1.6533    -0.110318  -0.359979   0.151445 
H  1.97514    3.85141  -0.467092   0.127743  -0.12978   -0.377099 
H  1.20269    6.12195   0.0101327  0.358884   0.538457  -0.508232 
H -0.904449   4.68189   3.34614   -0.536438   0.223842   0.679059 
H -0.357409   2.43999   2.86929    0.362505  -0.0123612 -0.409754 
H -0.408294  -0.893853 -2.08362   -0.223065   0.221361  -0.463986 
H  0.428886  -3.08584  -2.80291   -0.0719313 -0.23427    0.112993 
36
Energy=-232.519255768 Properties=species:S:1:pos:R:3:forces:R:3
C  6.385       0.448512 -1.89449    -0.0837839  0.262492   -0.18238  
N  6.02062    -0.364485 -0.760753    1.15983    0.492962   -0.0851591
C  7.05527    -0.968315  0.0442487  -0.576931  -0.540218   -0.720646 
C  4.74707    -0.340281 -0.327964   -2.46624   -1.49461     0.273297 
C  3.98726     0.833401 -0.274833   -0.410257  -0.347345    0.429962 
C  2.62615     0.807413 -0.0486251  -0.0134409 -0.902151    0.253346 
C  1.9723     -0.416911  0.172966   -0.515963   0.878241   -0.329427 
C  0.511351   -0.43697   0.301734   -0.132114  -0.846578    0.0980945
C -0.35814     0.580867  0.265822    0.590198   0.664075    1.55517  
C -1.79473     0.688073  0.562204   -1.63373   -1.88803    -1.10015  
C -2.58498     0.38636   1.71458     1.96759    0.10407    -0.652345 
C -3.9477      0.355681  1.70939    -0.14385    0.674178   -0.83985  
C -4.61867     0.621778  0.516       0.328959  -0.409518    0.826197 
N -6.03684     0.593216  0.510323   -1.16979   -1.27753     0.0318927
O -6.55866    -0.493004  0.297657    0.356295   0.397187   -0.0731365
O -6.65548     1.59024   0.76677    -0.0240753  0.704797    0.0602444
C -3.91392     0.751885 -0.638822    0.746724   0.458895   -0.391511 
C -2.52767     0.805942 -0.630305   -0.329043   0.506419    0.0173131
C  2.73001    -1.59779   0.236335   -0.598433   0.776161    0.030816 
C  4.05998    -1.5899   -0.0463102   1.13467    1.36103    -0.271896 
H  7.42997     0.740214 -1.89491     0.106466   0.114032    0.275037 
H  5.75946     1.33322  -2.09681     0.197887  -0.23082     0.652077 
H  6.2252     -0.174982 -2.74477     0.0879068 -0.554443   -1.14609  
H  6.66647    -0.994276  1.04052     0.078037  -0.301114    0.726098 
H  7.3768     -1.97996  -0.277769   -0.34648    0.290512    0.00743  
H  7.90407    -0.336157 -0.00737154  0.989327   0.572125    0.161615 
H  4.47881     1.77549  -0.281579    0.352005   0.555073   -0.378194 
H  2.01385     1.69128   0.01896     0.337228   0.214563   -0.146298 
H  0.141647   -1.46783   0.357892   -0.192265   0.390053    0.264635 
H -0.00993771  1.59903   0.172476    0.514898   0.162077   -0.227157 
H -2.06947     0.146257  2.62233     0.225955   0.00854858  0.329496 
H -4.51421     0.186536  2.58466    -0.282003  -0.201628    0.751625 
H -4.41885     0.85453  -1.56112    -0.477442   0.100841   -0.757167 
H -2.06766     1.00686  -1.59948     0.195609  -0.23034     0.478423 
H  2.22764    -2.49294   0.527712   -0.172973  -0.534835   -0.0940482
H  4.59672    -2.5224   -0.112341    0.199219   0.0708257   0.172685 
36
Energy=-232.215571677 Properties=species:S:1:pos:R:3:forces:R:3
C  6.64195   0.114119  -1.57985    -0.227624     0.423629  -0.171911 
N  6.09909   0.125295  -0.244764    1.74994     -0.105632  -0.26728  
C  6.99048   0.33794    0.870307   -0.466596    -0.765252  -0.0810654
C  4.76641   0.173838  -0.0673772  -2.45888     -1.38113    0.856404 
C  3.92673   0.974031  -0.849865   -0.215164    -0.209269   0.628755 
C  2.55362   0.842222  -0.809218   -1.06944     -0.761945   0.955771 
C  1.96095  -0.0889744  0.060963    0.0211413   -1.04494    0.613355 
C  0.549655 -0.554284   0.146323   -0.897627     1.37372   -1.08487  
C -0.4273    0.359658   0.206047    0.0172566    1.24023   -1.65542  
C -1.88774   0.3567     0.00161119 -1.50189     -1.77528    1.2728   
C -2.81086   0.696764  -1.03555     2.16         0.219778   0.507654 
C -4.14134   0.404146  -0.988765    0.141897    -0.666417   0.769617 
C -4.64277  -0.254471   0.133726   -0.000357028  0.571646  -0.798508 
N -6.0262   -0.565816   0.174009   -1.14785      0.781235   0.738216 
O -6.69767   0.0574757  0.985198    0.387296    -0.309677  -0.0557167
O -6.48732  -1.35298   -0.607194    0.0607573   -0.508443  -0.558201 
C -3.84099  -0.452234   1.2132      0.767559     0.0179698  0.463356 
C -2.48267  -0.175584   1.15742    -0.575927    -0.380823   0.0174615
C  2.77578  -0.82432    0.937291    0.139042     0.572138  -0.562757 
C  4.13111  -0.746488   0.861252    1.20793      1.05853   -0.861211 
H  7.64006  -0.309066  -1.62172     0.108801     0.0792995  0.269436 
H  6.62843   1.07096   -2.12685     0.252746     0.199286   0.441325 
H  6.0016   -0.515778  -2.15468    -0.480289    -0.711782  -0.596098 
H  6.52561   1.09028    1.47219     0.0252161    0.422482   0.800201 
H  7.21826  -0.563275   1.47565    -0.320852     0.219075  -0.267987 
H  7.90735   0.692228   0.4746      0.937355     0.452565  -0.186075 
H  4.33867   1.78796   -1.39487     0.351984     0.218379  -0.621475 
H  1.87657   1.45424   -1.38171     0.179576     0.124096  -0.287316 
H  0.299415 -1.60983   -0.0140248   0.375184     0.461257   0.192868 
H -0.194063  1.40747    0.325683    0.843656     0.278456   0.0392522
H -2.43291   1.23474   -1.88121     0.203572     0.0422998 -0.390402 
H -4.79628   0.613386  -1.79058    -0.36226      0.270553  -0.679534 
H -4.23837  -0.860235   2.103      -0.409105    -0.392168   0.707532 
H -1.91693  -0.459571   2.04656     0.0947541    0.278728  -0.469928 
H  2.29279  -1.43099    1.67025    -0.0744277   -0.487465   0.2119   
H  4.73763  -1.40898    1.45729     0.182629     0.194874   0.10985  
36
Energy=-231.043868098 Properties=species:S:1:pos:R:3:forces:R:3
C -2.81405   3.77715  -0.159456 -0.226128  -0.401853  -0.00938832
N -1.83878   3.74275   0.901492 -0.879305   1.39215   -0.175623  
C -1.88805   4.7455    1.93847   0.719318  -0.22938   -0.372297  
C -1.06041   2.65547   1.04919   2.66999   -1.21695   -0.165528  
C -1.54241   1.35158   0.890368  0.395752  -0.0191913  0.647461  
C -0.69215   0.266909  0.8197    0.643954   0.662287   0.510762  
C  0.695717  0.450636  0.944896 -0.843332  -1.13282   -3.45851   
C  1.38352  -0.785563  0.243051  1.64828    0.909028   3.0442    
C  2.14964  -1.05223  -0.822432  0.459359   2.49725    0.116982  
C  3.2608   -1.97791  -1.09685  -0.394806  -2.83096    0.313318  
C  4.68897  -1.93846  -1.04889  -1.78671    1.43605    0.202128  
C  5.48033  -3.03976  -1.18622  -0.876663  -0.574056   0.0114476 
C  4.87369  -4.27797  -1.39605   0.843209   1.03787   -0.23068   
N  5.72876  -5.3994   -1.55016  -0.0629277 -1.72642    0.94259   
O  5.92135  -6.10646  -0.570172 -0.0609062  0.602327  -0.292304  
O  6.15348  -5.64951  -2.64542   0.312209   0.190914  -0.695058  
C  3.5335   -4.3438   -1.61232  -0.708801   0.168242   0.0404243 
C  2.72562  -3.22769  -1.45012   0.296451  -0.490263   0.176347  
C  1.19607   1.73442   1.21724   0.153026  -1.40599   -0.383274  
C  0.373235  2.81683   1.22688  -2.00843    0.0397431  0.129586  
H -3.33461   4.72701  -0.221406 -0.0146778  0.024996   0.268127  
H -3.54899   2.95616  -0.187368 -0.0234189  0.212726   0.547643  
H -2.2617    3.65401  -1.06334   0.443067   0.0122368 -1.06158   
H -2.16722   4.22518   2.8305   -0.107639   0.0846868  1.03603   
H -0.950529  5.31737   2.0951   -0.260736  -0.493543  -0.167161  
H -2.63906   5.44025   1.66268  -0.706192   0.733172  -0.029631  
H -2.5875    1.16919   0.951347 -0.695745   0.0383917 -0.34157   
H -1.02864  -0.751527  0.718383 -0.363408   0.0708416 -0.202534  
H  1.47659  -1.39767   1.14813   0.435462  -0.852437  -0.514226  
H  2.09608  -0.434867 -1.70709  -0.369502   0.822879  -0.0690189 
H  5.15632  -0.98272  -0.924199  0.136405   0.35437    0.247303  
H  6.53143  -2.99793  -1.09092   0.777071   0.248746   0.0364124 
H  3.08106  -5.26307  -1.86992  -0.331791  -0.830292  -0.179285  
H  1.6553   -3.41336  -1.55598   0.336364   0.429437   0.0464905 
H  2.23783   1.82458   1.42979   0.55848    0.214787  -0.203973  
H  0.793566  3.80551   1.31544  -0.107268   0.021018   0.234393  
36
Energy=-231.760567353 Properties=species:S:1:pos:R:3:forces:R:3
C -5.50287   3.55498   -1.19043    1.5556     1.94927     3.25415   
N -5.58393   2.11046   -1.01761   -4.40684    2.59878    -1.14101   
C -6.20546   2.03134   -2.31566   -1.08675   -2.64033    -1.73168   
C -4.51793   1.33523   -0.716904   3.113      0.380334   -0.0929084 
C -3.27402   1.6919    -1.27559    0.305485  -1.14963    -0.214354  
C -2.12299   1.00509   -0.940796   0.882338   0.526969   -0.0429244 
C -2.07933   0.0166699  0.0623199 -0.490112   0.595165   -0.928598  
C -0.903943 -0.718217   0.441842   0.176224  -0.117042    0.153612  
C  0.391026 -0.398074   0.271396  -1.14214    0.661387   -0.895314  
C  1.56327  -1.10973    0.611607  -0.212148  -1.70807     1.38394   
C  1.53193  -2.45909    1.07947    0.365823   0.368677    0.350104  
C  2.68793  -3.06018    1.56577   -0.314028  -0.118583   -0.661636  
C  3.90926  -2.34575    1.50173   -0.739366  -0.459734   -0.0482214 
N  5.13404  -2.9677     1.89214    0.0951169  1.10633    -0.00534299
O  5.04018  -4.0777     2.33885    0.391062  -1.07045     0.347389  
O  6.16824  -2.31859    1.79305   -0.495288  -0.488103   -0.0143668 
C  3.92868  -1.04311    1.05819    0.499573   1.19493    -0.270759  
C  2.75375  -0.417802   0.671925   0.869443  -0.375735   -0.37127   
C -3.3229   -0.300669   0.613056   0.437051   0.00164819 -0.232593  
C -4.47015   0.34273    0.246428  -2.00406    0.39039     0.840615  
H -5.36795   4.01842   -0.21198    0.146995   0.263769    0.398164  
H -6.33535   4.07608   -1.68502    0.524964  -0.176634    1.01571   
H -4.62957   3.76192   -1.73717    1.20721    0.863053   -0.965083  
H -6.73976   1.10955   -2.34723   -0.856943  -1.04216    -0.349246  
H -6.89171   2.88648   -2.51211    0.19564   -1.84886    -0.249209  
H -5.48428   1.95403   -3.14013    0.182932   0.331861   -0.0943913 
H -3.27512   2.38477   -2.1031     0.328329   0.120612    0.105297  
H -1.18077   1.29674   -1.42914   -0.469755  -0.185157    0.181959  
H -1.14302  -1.60982    0.972971  -0.0935824 -0.624222    0.381815  
H  0.576274  0.53195   -0.228556   0.145156   0.496948   -0.1682    
H  0.56172  -2.96033    1.11862    0.572092   0.0106068  -0.0855775 
H  2.65964  -4.11802    1.87764    0.181113   0.806711   -0.0418274 
H  4.89244  -0.49637    1.02314   -0.731181  -0.444891    0.0850403 
H  2.73038   0.577223   0.291524   0.343781   0.576359    0.020732  
H -3.37443  -1.06503    1.34436   -0.0683618 -0.504596    0.645344  
H -5.40265   0.190421   0.827631   0.591615  -0.289598   -0.559356  
36
Energy=-231.380066667 Properties=species:S:1:pos:R:3:forces:R:3
C -3.18128   -4.31659     2.86361     2.33244    2.5002     2.82893  
N -2.54149   -4.36543     1.55501    -2.03854   -3.54011    1.693    
C -3.68978   -5.05672     1.02442    -0.307848  -0.909755  -4.00225  
C -2.06445   -3.27151     0.919779   -0.247745   3.35209    0.278103 
C -2.7964    -2.07354     1.04539     0.113116   0.240973  -1.12351  
C -2.32403   -0.893583    0.503882   -0.226863   0.938445   0.446637 
C -1.04567   -0.768554   -0.0751642  -1.05871   -0.686467   0.224502 
C -0.519134   0.43215    -0.664287    0.162787   0.485473  -0.0879909
C -0.833159   1.71085    -0.390781   -1.22296   -1.19282    0.551212 
C -0.37491    2.93459    -0.929725    1.88769   -0.124457  -1.71301  
C  0.276264   2.97963    -2.20039     0.324225   0.324049   0.456321 
C  0.889526   4.15029    -2.63348    -0.749685  -0.163445  -0.268096 
C  0.776192   5.3166     -1.83786     0.310821  -1.09279   -0.879534 
N  1.32995    6.55254    -2.29191    -0.703781  -0.307365  -1.03908  
O  1.72915    7.30087    -1.44274     0.463353   0.769644   0.452792 
O  1.28949    6.78625    -3.49377     0.266113  -0.19493    0.643872 
C  0.155156   5.26191    -0.610942   -0.228824   0.522657   1.09521  
C -0.363336   4.06537    -0.141786   -0.402068   0.747928  -0.380673 
C -0.334827  -1.96723    -0.166659   -0.253899   0.441579  -0.103629 
C -0.822164  -3.14505     0.32304     0.768701  -1.92411    0.722885 
H -2.98691   -3.3455      3.32138     0.495574   0.181163   0.531341 
H -2.94069   -5.08371     3.61383     0.521502  -0.0365351 -0.685636 
H -4.21672   -4.35771     2.68876    -0.833193   0.701214   2.09139  
H -3.48521   -6.09706     1.13407    -0.254816  -1.01865    0.33287  
H -4.63253   -4.7871      1.5529     -0.0591105 -0.767495  -2.26804  
H -3.83355   -4.922      -0.0558671   0.216062   0.163934  -0.237679 
H -3.81084   -2.1403      1.40776     0.0351721  0.254032   0.205446 
H -2.94686    0.00908062  0.596549    0.270772  -0.441196  -0.109444 
H  0.262789   0.236946   -1.3605      0.576392  -0.0589451 -0.473667 
H -1.59442    1.85241     0.350609   -0.326645   0.0299459  0.541587 
H  0.345372   2.04879    -2.76859    -0.0666626  0.538784   0.0701414
H  1.34554    4.18476    -3.63746    -0.14144    0.134642   0.796436 
H  0.0834371  6.18272     0.00220862  0.117245  -0.704081  -0.46145  
H -0.880445   3.98772     0.786597   -0.0620858  0.293367   0.595909 
H  0.618075  -1.95868    -0.62885     0.782558  -0.0135775 -0.255756 
H -0.161534  -4.03342     0.393161   -0.459645   0.556608  -0.469156 
36
Energy=-230.519954316 Properties=species:S:1:pos:R:3:forces:R:3
C -2.35029   4.54104  -3.33667    0.482991   2.61359     3.13313    
N -3.16003   3.35095  -3.11009   -1.67327    3.44606    -3.21578    
C -3.29308   3.20784  -4.53829   -1.60449   -2.67858    -2.04972    
C -2.74875   2.31358  -2.3469     2.88174   -1.08132     1.26083    
C -1.37686   1.99097  -2.36969   -0.308559  -0.964206    0.0276194  
C -0.866086  1.00586  -1.54668    0.813936  -0.053266    0.448213   
C -1.6263    0.364197 -0.548948  -0.213479  -0.372599   -2.3878     
C -1.13264  -0.886086  0.0656507  0.578645   0.631828    2.48177    
C -0.567277 -0.767424  1.28005   -0.737797   1.58944    -0.59523    
C -0.103649 -1.6019    2.35298    1.58371   -2.8192     -1.26382    
C  1.22466  -2.11348   2.23242   -0.510997  -0.318242    0.269577   
C  1.62952  -3.20196   2.99755    0.196835   0.521591    0.346187   
C  0.735874 -3.73143   3.96046    0.707051   0.271278   -1.13871    
N  1.13248  -4.79875   4.82296    1.08812   -0.254901   -0.853483   
O  0.75161  -4.7157    5.95808   -0.36561   -0.334752    0.890704   
O  1.87625  -5.66377   4.37656   -0.534303   0.546109    0.269953   
C -0.544936 -3.23857   4.06342   -0.907826   0.0736173   0.718075   
C -0.972773 -2.22128   3.22512    0.253576   0.230014    0.582271   
C -2.97691   0.7194   -0.535932   0.7587    -0.429024    0.217445   
C -3.4942    1.65684  -1.38339   -1.6298     1.635      -0.0688412  
H -2.70748   5.32858  -2.67145   -0.0391369  0.33992     0.31954    
H -2.30589   4.96642  -4.34972   -0.156305   0.550787    1.36691    
H -1.36527   4.32816  -3.03864    1.68967    0.0585727   0.457921   
H -3.17446   2.17146  -4.75744   -0.622494  -1.35634    -0.643486   
H -4.26843   3.57932  -4.92749    0.537946  -0.233575    0.333369   
H -2.47819   3.69559  -5.08955   -0.714392  -1.31533    -0.678834   
H -0.778256  2.39823  -3.1701     0.283888   0.00472964  0.184066   
H  0.204849  0.764362 -1.62468   -0.519039   0.0108476  -0.000353997
H -1.30641  -1.86245  -0.322575  -0.225716  -0.23302    -0.593032   
H -0.457275  0.234982  1.64378   -0.0519773  1.01564    -0.117946   
H  1.86932  -1.67634   1.466     -0.141341  -0.229005    0.435101   
H  2.67253  -3.555     2.92993   -0.815668  -0.00722663  0.0540385  
H -1.23361  -3.67108   4.81685    0.521146   0.28751    -0.606603   
H -1.94437  -1.78945   3.29478   -0.645899  -0.169094    0.110401   
H -3.61983   0.246457  0.160274  -0.501459  -0.341553    0.550883   
H -4.52322   2.04027  -1.22644    0.541619  -0.635297   -0.244364   
36
Energy=-230.404858472 Properties=species:S:1:pos:R:3:forces:R:3
C -6.51748  -2.11423    0.420465   2.05457   -3.6506    -0.866213 
N -6.00068  -0.919373  -0.23517   -4.91853   -0.997846   0.33953  
C -6.89504  -0.0995451  0.543193  -0.096466   3.91456   -0.504791 
C -4.68255  -0.628021  -0.308554   2.82521   -0.894638   1.42945  
C -3.8826   -0.940046   0.809204   0.309435   1.07941    0.0438154
C -2.51344  -0.758777   0.774379  -0.3124    -0.667269   0.410596 
C -1.81364  -0.393681  -0.392721   0.164902  -0.685056   2.82369  
C -0.338099 -0.376253   0.0569046 -1.0962     1.3635    -3.00148  
C  0.353859  0.759565  -0.142089  -1.25299   -1.58384    1.0368   
C  1.77715   0.84535   -0.108748   1.28047    0.621261   1.43644  
C  2.71327   0.281609   0.811315  -0.520792   0.414672  -0.298505 
C  4.05043   0.661967   0.773339  -0.191939  -0.478124  -0.363755 
C  4.48239   1.54237   -0.248649  -0.330118  -0.834813   0.649081 
N  5.86659   1.86914   -0.377489  -0.364539   0.424411  -0.942129 
O  6.5036    1.89193    0.639446   0.829351  -0.103022   0.640608 
O  6.28592   2.14929   -1.49392   -0.218739  -0.211551   0.687003 
C  3.57224   2.08788   -1.12502   -0.205433   0.691713  -1.08867  
C  2.22492   1.78252   -1.01476    1.24022    0.0375817 -0.470259 
C -2.63049  -0.111654  -1.48986    1.7071     0.0853695  0.548274 
C -3.98894  -0.241629  -1.44212   -1.73828   -0.378472  -1.11439  
H -5.68174  -2.69469    0.814104   0.227298  -0.620228  -0.23837  
H -7.16187  -2.80911   -0.137298   0.375399   0.46623   -0.580571 
H -7.06105  -1.77779    1.25458   -0.59886   -2.20565    0.698722 
H -6.39248   0.823105   0.722963   0.0611926  1.63229   -0.219614 
H -7.87218   0.0805781  0.0396729  0.654258  -0.181361   0.246849 
H -7.07863  -0.50714    1.54619   -0.180775   1.82495    0.0747899
H -4.38268  -1.14394    1.74366    0.154123  -0.251174   0.0942467
H -1.93426  -0.982894   1.68302   -0.332056   0.114655  -0.419476 
H  0.20115  -1.27685    0.236778  -0.219647  -0.609423   0.140188 
H -0.236554  1.64486   -0.272025   0.176944   0.39425   -0.499068 
H  2.32519  -0.383161   1.58692    0.328587   0.17313   -0.325422 
H  4.77088   0.181966   1.45719   -0.411342   0.556331  -0.451024 
H  3.92706   2.78205   -1.9132    -0.219419  -0.507604   0.6316   
H  1.49333   2.1569    -1.69295   -0.0648304  0.529286  -0.382419 
H -2.17707   0.210016  -2.39134    0.35327    0.153378  -0.782774 
H -4.58592  -0.182492  -2.37521    0.531032   0.383681   0.617256 
36
Energy=-231.762239307 Properties=species:S:1:pos:R:3:forces:R:3
C -6.68682   1.16649    0.598475   0.411353    1.12477    2.79923  
N -6.1148   -0.106242   0.178205  -4.63264     0.608765  -0.219918 
C -6.9574   -0.0520216 -0.98997   -0.123355   -2.36481   -2.18038  
C -4.78283  -0.305928   0.0610021  2.58927     1.79606   -0.27518  
C -3.99741   0.777873  -0.380761   0.669012   -0.673191  -0.686148 
C -2.62045   0.679935  -0.436062   0.571232    0.857651   0.163902 
C -1.90567  -0.426585   0.0637665 -0.978095    0.479988  -0.598334 
C -0.476728 -0.574406   0.0185705  0.196557    0.0585804  0.167095 
C  0.469274  0.379159  -0.0468616 -1.59727    -0.198204  -0.303762 
C  1.87381   0.223998  -0.0916755  1.00518    -1.44351    0.744637 
C  2.55133  -1.02907    0.0153063 -0.0111984   0.566239   0.271502 
C  3.93716  -1.07041    0.124368  -0.122299    0.0251703 -0.649507 
C  4.66685   0.140145   0.0334745 -1.01888    -0.768869   0.425265 
N  6.095     0.146067   0.046128   0.489366   -0.348025   1.24932  
O  6.6179   -0.147712  -0.993453   0.603369   -0.0641234 -0.612552 
O  6.67389   0.38155    1.09978   -0.534815    0.0104791 -0.883967 
C  4.00566   1.3435    -0.0601886  0.172564    1.12813    0.0545035
C  2.62033   1.38228   -0.0646342  0.80348     0.0366601 -0.565265 
C -2.70954  -1.47591    0.514539   0.309894    0.31108   -0.248277 
C -4.07293  -1.40055    0.522738  -1.68927    -0.936096   1.06055  
H -7.2017    1.00514    1.54674   -0.184218   -0.0428286  0.190934 
H -7.39189   1.68007   -0.07108    0.514894   -0.072873   0.504528 
H -5.89922   1.83224    0.800637   1.08699     1.32045    0.563976 
H -6.73407  -0.914539  -1.57508   -0.240862   -1.24286   -0.850132 
H -8.04166  -0.0232054 -0.736347   0.893679   -0.434009  -0.189956 
H -6.72175   0.79192   -1.65183   -0.0334746   0.084672  -0.0724758
H -4.50469   1.60918   -0.84601    0.196406    0.222315   0.129305 
H -2.05134   1.53974   -0.820988  -0.277093   -0.444272   0.109955 
H -0.170914 -1.59057    0.108576   0.243854   -0.662535   0.0372588
H  0.108187  1.38762   -0.0896297 -0.00265636  0.472462  -0.0290177
H  1.94011  -1.93153    0.0932267  0.487617    0.290415  -0.142479 
H  4.45017  -2.04656    0.156631  -0.237796    0.758223   0.137504 
H  4.59296   2.28174   -0.121514  -0.461131   -0.690766   0.100513 
H  2.07105   2.28931   -0.169131   0.0891457   0.648753   0.0911083
H -2.24222  -2.35885    0.866323   0.320357   -0.653476   0.377624 
H -4.66902  -2.17406    1.04894    0.490841    0.239578  -0.671368 
36
Energy=-231.467073298 Properties=species:S:1:pos:R:3:forces:R:3
C -3.50143    4.78726  -2.0915   -1.4639    -1.58597     0.944966 
N -2.13085    4.33076  -2.29306  -1.0817     2.99257    -1.43347  
C -1.60117    5.61154  -1.89621   2.96589    0.210343   -0.0241253
C -1.66989    3.20912  -1.69541  -0.591928  -2.25574     2.53626  
C -2.11057    2.94103  -0.383695  0.874318  -0.238699    0.111892 
C -1.75819    1.76904   0.257349 -0.514455  -0.49426     0.579157 
C -1.07018    0.718126 -0.3809    0.848513   2.21335     0.897509 
C -0.445587  -0.357223  0.412726 -1.29444   -1.40785    -0.57455  
C -1.14124   -1.50181   0.533031  0.0149652 -0.746022   -2.08668  
C -0.669472  -2.87171   0.800032 -1.44196    0.354638    1.55695  
C -1.33811   -4.09992   0.508416  0.0261224  0.786628    0.286574 
C -1.09044   -5.23307   1.27573   0.452945   0.0893083  -0.589959 
C -0.0994834 -5.17194   2.28588  -1.16775   -0.0807799  -0.705653 
N  0.242753  -6.33019   3.0486   -1.10778   -0.55397    -0.631029 
O  1.38285   -6.38975   3.41885   0.807845  -0.249768    0.647373 
O -0.608892  -7.19697   3.20387   0.50658    0.549929   -0.0260149
C  0.533108  -3.98231   2.56621   1.07914    0.610098    0.583139 
C  0.205378  -2.83311   1.86436   1.12824   -1.27651     0.235211 
C -0.665049   1.00383  -1.68655  -0.0426015 -0.503642    0.761324 
C -0.96912    2.18287  -2.30459  -0.46187    0.797051   -2.01623  
H -3.49631    5.46094  -1.23332  -0.95214   -0.188026    0.327484 
H -4.32568    4.07512  -1.94092   0.59019   -0.448619   -0.173922 
H -3.74082    5.37727  -2.92755  -0.54205    0.598403   -1.24132  
H -2.05645    6.32437  -2.54487  -0.144232   0.847816   -0.225291 
H -1.81628    5.85994  -0.831875  0.45569    0.00475468 -0.377902 
H -0.524844   5.72715  -2.08059   0.136356  -0.401569    0.199672 
H -2.56826    3.74833   0.167342 -0.287113  -0.214981    0.0896819
H -2.09659    1.61929   1.29387   0.251291   0.0630985  -0.455849 
H  0.555148  -0.328304  0.775917  0.545635   0.543609   -0.164862 
H -2.1262    -1.49181   0.109991 -0.556227   0.0526038  -0.190442 
H -2.10172   -4.08899  -0.273172  0.333218  -0.181431    0.278303 
H -1.57671   -6.18655   1.00832   0.308182   0.640113    0.427347 
H  1.29987   -3.95109   3.36627  -0.63518   -0.0652947  -0.530522 
H  0.69464   -1.90074   2.02757   0.252937   0.191721    0.59533  
H -0.105945   0.276336 -2.21558   0.411375  -0.576096   -0.424185 
H -0.787667   2.303    -3.39233   0.295895  -0.0768114   0.813845 
36
Energy=-231.044216167 Properties=species:S:1:pos:R:3:forces:R:3
C -5.81946   3.14825   -0.99732    0.870095    1.78631   1.07539   
N -5.75222   1.70458   -0.802358  -3.76077     2.51054  -1.1109    
C -6.53526   1.51219   -1.99708   -0.783114   -3.03375  -1.28912   
C -4.56528   1.07626   -0.647031   3.208       0.362028 -0.510498  
C -3.46603   1.56895   -1.37886    0.206974   -0.945846 -0.111061  
C -2.20205   1.03983   -1.20265    0.792568    0.416608 -0.00796809
C -1.895     0.0925999 -0.205849  -1.21937    -0.48846  -2.09387   
C -0.627698 -0.668544  -0.288137   1.36099     0.872418  2.11039   
C  0.347084 -0.27145    0.548883  -1.57049     0.857987  0.286286  
C  1.63749  -0.707475   1.00193    1.76633    -1.38915  -2.61748   
C  2.74916  -0.378629   0.167261   0.00871525 -0.555237  0.312836  
C  3.95756  -1.05197    0.310481   0.00782239  0.738145  0.397742  
C  4.09349  -1.99857    1.35528   -0.0566292   0.767587 -1.20524   
N  5.34143  -2.6564     1.57972    0.388139    1.09366  -0.601715  
O  5.34842  -3.49334    2.4399     0.441694   -0.85843   0.512098  
O  6.31524  -2.27282    0.943094  -0.546827   -0.405053  0.304518  
C  3.01472  -2.31594    2.14871   -0.44557    -0.53532   0.97885   
C  1.78539  -1.71395    1.93186    0.41578     0.316052  0.474123  
C -3        -0.361258   0.517667   0.887972    0.061639 -0.263027  
C -4.25917   0.124396   0.309842  -1.91899     0.437332  1.1389    
H -6.79043   3.35585   -1.44949    0.799303    1.11903   0.712895  
H -5.06177   3.66869   -1.60085    0.0731133  -0.436663  0.00552629
H -5.83399   3.5997    -0.0484307  0.365012    0.911912  1.55398   
H -6.79531   0.479182  -2.0349    -0.623071   -1.27054  -0.265369  
H -7.4514    2.14557   -2.01415    0.404584   -1.59717  -0.192787  
H -5.96549   1.68139   -2.92042    0.0244266   0.367383 -0.0804664 
H -3.6695    2.23317   -2.20485    0.28661     0.175076  0.0888876 
H -1.38116   1.43253   -1.8217    -0.370983   -0.274261  0.242157  
H -0.481688 -1.5581    -0.855215  -0.374044   -0.289178 -0.491238  
H  0.130875  0.603141   1.12988   -0.578647    0.791794  0.252798  
H  2.58676   0.350142  -0.630616   0.227025   -0.280967  0.349917  
H  4.8216   -0.75374   -0.307257  -0.538258   -0.480467  0.410207  
H  3.13716  -3.06568    2.9561    -0.0955619   0.538843 -0.670759  
H  0.934953 -1.90684    2.54413   -0.307874   -0.489159  0.340915  
H -2.85248  -1.10558    1.25655    0.108329   -0.55979   0.592563  
H -5.07533  -0.126324   1.01806    0.546723   -0.234902 -0.629488  
36
Energy=-230.068749828 Properties=species:S:1:pos:R:3:forces:R:3
C -2.39016   5.30031   2.07099  -0.468663  -1.50686     2.74873   
N -2.29151   4.8132    0.69965  -0.121074   3.63876     0.818115  
C -1.27198   5.78186   0.381679  1.50356    0.649553   -3.91472   
C -2.06319   3.50601   0.44106   1.07495   -2.86737     1.32442   
C -1.19717   2.81117   1.30931   0.582801  -0.266814   -0.823591  
C -0.988463  1.45304   1.16574  -0.0989557  0.535967    0.864124  
C -1.71144   0.653736  0.258247  2.84361   -0.100848    2.21288   
C -1.073    -0.749356  0.463057 -2.75806    0.279388   -2.95579   
C -0.93043  -1.4516   -0.674931 -0.445398   1.4377     -0.29577   
C -0.756587 -2.82217  -0.992144  0.205638  -2.10834     2.22557   
C -1.4806   -3.79616  -0.238624  0.730168   0.0200952  -0.123487  
C -1.1674   -5.14635  -0.352663 -0.380825  -0.00917775 -0.487418  
C -0.186678 -5.54389  -1.29409  -0.576863   0.796341    1.0808    
N  0.112064 -6.92318  -1.51393   0.257189  -0.681316    1.27848   
O -0.406468 -7.41251  -2.47939  -0.0521683 -0.490902   -0.691777  
O  0.801177 -7.51455  -0.691647 -0.475312   0.561032   -0.695589  
C  0.512368 -4.5983   -2.00907   0.727488   0.0675603  -0.811307  
C  0.264714 -3.24884  -1.81345  -0.414646  -0.377885   -0.598334  
C -2.57749   1.36633  -0.574014  0.658962  -1.65575     0.179026  
C -2.74731   2.717    -0.467126 -1.33911    1.49187    -0.278815  
H -1.61169   6.05477   2.1939   -0.774708  -1.21428     2.54322   
H -2.3163    4.61439   2.92729  -0.275695  -0.513704   -0.436364  
H -3.30705   5.80784   2.14934  -1.52294    0.591813    0.239391  
H -1.42432   6.58764   1.06262   0.88175    1.31796    -1.8864    
H -0.236728  5.38184   0.476602 -0.394687   0.147891   -0.110474  
H -1.38965   6.23974  -0.60945   0.169205  -0.593622   -0.506582  
H -0.56575   3.39453   1.96188  -0.0667555 -0.121773    0.283654  
H -0.276455  0.95999   1.8449   -0.335182   0.352719   -0.339948  
H -0.99496  -1.26342   1.3925   -0.0616769  0.413983    0.593252  
H -0.971208 -0.879331 -1.5805   -0.16363    0.557057   -0.481678  
H -2.21846  -3.43474   0.481814  0.207408  -0.304901   -0.369971  
H -1.76721  -5.891     0.197625  0.605258   0.4088     -0.324368  
H  1.28265  -4.92741  -2.73525  -0.537897   0.282029    0.583508  
H  0.759753 -2.487    -2.37011   0.583879   0.141295   -0.29685   
H -3.1243    0.837024 -1.31059  -0.54077   -0.421507   -0.555305  
H -3.56816   3.21921  -1.01899   0.773157  -0.456773    0.00936616
36
Energy=-230.728027751 Properties=species:S:1:pos:R:3:forces:R:3
C -5.92041    0.0375828  -3.1559     1.17293    2.27762   -1.13172   
N -5.78485   -0.0187055  -1.70546   -3.31182   -0.585936  -2.39417   
C -6.65076   -1.171      -1.69494   -1.11743   -2.20147    2.15128   
C -4.57367   -0.074546   -1.1074     3.29776   -0.644561  -0.690575  
C -3.5548    -0.793858   -1.76403    0.218276  -0.297828   0.794337  
C -2.26755   -0.817829   -1.26295    0.56376   -0.0310901 -0.524112  
C -1.85156   -0.0337254  -0.168759  -0.922694  -2.81087    0.134209  
C -0.56069   -0.457966    0.475119   0.840921   2.94845   -0.133379  
C  0.341274   0.53894     0.508695  -1.50394    0.625473  -0.424806  
C  1.63832    0.815268    1.05799    2.11429   -2.76614   -0.0633202 
C  2.75968    0.341408    0.310561  -0.13799    0.026918   0.705238  
C  4.00722    0.226059    0.914264   0.138517   0.727357  -0.163445  
C  4.16518    0.673015    2.24896   -0.7231    -0.64745   -1.07364   
N  5.44275    0.660905    2.88741    0.587261  -1.36932    0.08019   
O  6.09072    1.66256     2.756      0.527832   0.59169    0.194841  
O  5.80872   -0.36198     3.45354   -0.41446    0.876084  -0.360161  
C  3.07765    1.1194      2.96451   -0.110819   0.499051   0.917479  
C  1.81802    1.1341      2.38678    0.254277   0.552476  -0.204127  
C -2.87785    0.684813    0.448435   1.06158   -0.29161   -0.0735021 
C -4.16199    0.669654   -0.015598  -1.78463    1.36855   -0.206413  
H -6.93673    0.373855   -3.36648    0.0279639  0.138434  -0.00488943
H -5.74593   -0.866495   -3.75707    0.472637   0.160246   0.197136  
H -5.28075    0.788204   -3.51897    1.18261    1.36731   -0.839474  
H -7.47778   -0.922053   -1.07026   -1.15513    0.0264742  0.47139   
H -7.00224   -1.44706    -2.71524   -0.226865  -0.53636    1.7037    
H -6.20777   -2.05497    -1.21725    0.251553  -0.0586691 -0.0956277 
H -3.84576   -1.46922    -2.55401    0.220505   0.133917  -0.221574  
H -1.5136    -1.42173    -1.79038   -0.355546   0.213417   0.331331  
H -0.321831  -1.37795     0.955521  -0.488343  -0.579854  -0.128701  
H  0.0329686  1.45807     0.0511424 -0.625777   0.544075  -0.550991  
H  2.58023   -0.00154936 -0.711333   0.243187   0.181757   0.413922  
H  4.87415   -0.0943231   0.311866  -0.539376   0.0776353  0.585463  
H  3.21843    1.45713     4.01099   -0.156206  -0.298591  -0.774956  
H  0.956993   1.50289     2.89466   -0.281701   0.0188992  0.608049  
H -2.6482     1.26503     1.3042     0.175442   0.466062   0.672008  
H -4.90698    1.38588     0.387585   0.504519  -0.702142   0.0990117 
36
Energy=-230.370579033 Properties=species:S:1:pos:R:3:forces:R:3
C -6.74761     0.291466   0.781422    0.36816    1.0454     3.01239  
N -6.06803    -0.705143  -0.0382905  -4.46198    1.0841     0.302299 
C -6.87062    -0.318137  -1.17125     0.205342  -1.20853   -4.12331  
C -4.71946    -0.727685  -0.131018    2.62081    1.84398    0.496837 
C -4.04477     0.509829  -0.126122    0.728517  -0.350737  -0.947614 
C -2.66433     0.565105  -0.123256    0.288245   0.704659   0.283712 
C -1.84752    -0.574612   0.0145551  -1.05324    1.05973   -0.639271 
C -0.412094   -0.473431   0.13799     0.320178  -0.181154  -0.243475 
C  0.429159    0.555786  -0.0657141  -1.86854   -0.116147   2.17485  
C  1.84774     0.551225   0.281468    0.798445   1.26609   -0.556454 
C  2.60771     1.28219    1.2452     -0.877246  -0.0980986 -0.776961 
C  3.98086     1.43514    1.08648    -0.0509285 -0.754274   0.233102 
C  4.62226     0.777509   0.00838997 -1.01259    0.571731   1.17566  
N  6.04262     0.847693  -0.124186    0.638766  -1.05042    0.440973 
O  6.47123     1.66428   -0.892252    0.419734   0.473636  -0.324603 
O  6.70835     0.032539   0.502755   -0.511643   0.728215  -0.357999 
C  3.88127     0.0831421 -0.920476    0.442222  -0.634915  -0.972052 
C  2.50108     0.022358  -0.810822    1.3228    -0.601714   0.333427 
C -2.54456    -1.78475    0.0286699   0.609397   0.493738   0.0336019
C -3.90772    -1.84359   -0.0251997  -1.64217   -1.30753    0.524322 
H -7.72474     0.455491   0.32465     0.495634   0.633418   2.81023  
H -6.29908     1.28057    0.953773    0.338243  -0.244971  -0.18343  
H -6.93088    -0.14177    1.72117     0.0871981 -0.499724   1.85597  
H -7.08723    -1.21033   -1.71276    -0.433863  -0.971322  -0.914614 
H -7.81314     0.192836  -0.869003    0.849055  -1.30122   -2.71706  
H -6.33648     0.313393  -1.89353     0.115127   0.314561   0.0494389
H -4.62636     1.39982   -0.311936    0.174868   0.166982   0.223944 
H -2.18176     1.55375   -0.155157   -0.273693  -0.477151   0.0153223
H -0.00349115 -1.42238    0.396343    0.575245  -0.60842    0.289481 
H -0.0351485   1.49862   -0.277109    0.175326   0.526975  -0.189627 
H  2.06194     1.77944    2.05078     0.366977  -0.216367  -0.214017 
H  4.56196     1.95979    1.86375    -0.336023  -0.27855   -0.685741 
H  4.39935    -0.418038  -1.76274    -0.382838   0.413667   0.588168 
H  1.89444    -0.531858  -1.48917     0.0689688 -0.194191  -0.632986 
H -1.99384    -2.68748    0.0879085   0.401773  -0.724701   0.154275 
H -4.4305     -2.80294    0.166883    0.493742   0.493261  -0.518797 
36
Energy=-232.826639604 Properties=species:S:1:pos:R:3:forces:R:3
C -6.90774   -0.000529826 -0.721852   0.65922    0.137965   -0.451186 
N -6.08002   -0.188926     0.439073  -1.11806   -1.24944     0.387169 
C -6.77188   -0.16196      1.70717   -0.321372   0.470516    0.0666564
C -4.6935    -0.20167      0.365994   1.03543   -0.0914058   0.246981 
C -3.92126    0.962016     0.60849   -0.292633  -1.50209     0.241907 
C -2.56517    0.88417      0.505083   1.24516   -1.65117     0.0530884
C -1.86438   -0.351847     0.268294  -1.19279    1.70836     0.267808 
C -0.437418  -0.440717     0.178766   0.0760728 -0.396958    0.0303025
C  0.414825   0.439337    -0.34337   -0.425201   0.637827   -0.464698 
C  1.84177    0.353076    -0.463624  -0.615094   0.696103   -0.755871 
C  2.57102   -0.734807    -0.0532255 -0.11357   -1.2153      0.309204 
C  3.93979   -0.71695     -0.086507   0.426284  -1.14202     0.459726 
C  4.58546    0.361496    -0.632991   0.909191   0.736068   -0.279372 
N  6.03196    0.395191    -0.60241    0.126494   1.17997    -0.693732 
O  6.66591   -0.584046    -0.292306  -0.251991  -0.512026    0.265742 
O  6.56078    1.45259     -0.932471  -0.366789  -0.350717    0.157933 
C  3.86961    1.41671     -1.21171   -0.417554  -0.323355    0.305057 
C  2.49857    1.40472     -1.12058   -0.0041131  0.25912     0.267613 
C -2.6378    -1.49828      0.118157   0.315897   0.818037   -0.238934 
C -4.00125   -1.4175       0.117835  -1.43721    0.701183   -0.847248 
H -6.47946   -0.461274    -1.63102   -0.190931  -0.0689989   0.458804 
H -6.81973    1.0645      -0.830589  -0.899108   0.937248   -0.998154 
H -7.94671   -0.327651    -0.572406   0.551744   0.0709492  -0.0327023
H -7.89713   -0.0225196    1.60091    1.55915   -0.0672886  -0.0425832
H -6.5897    -1.10043      2.21932   -0.114712  -0.308091    0.33046  
H -6.35268    0.641365     2.32524   -0.290928   0.0452834   0.147287 
H -4.30499    1.87771      0.986677  -0.702558   0.436667   -0.143167 
H -2.00829    1.74414      0.770781   0.638643   0.638259   -0.102102 
H -0.0436249 -1.38384      0.473859   0.217226  -0.679467    0.430195 
H -0.0196363  1.30884     -0.806894  -0.0466391  0.432256    0.0993443
H  2.02434   -1.63358      0.220416   0.312378   0.187311    0.345998 
H  4.54875   -1.54314      0.313833  -0.409149   0.422357   -0.277917 
H  4.30636    2.24534     -1.71131    0.716194   0.258722   -0.171821 
H  1.91842    2.24012     -1.51358    0.196227  -0.300257    0.0891148
H -2.10122   -2.38225     -0.10973    0.064481  -0.909951   -0.0498982
H -4.60431   -2.24051     -0.26796    0.160609  -0.00566079  0.588996 
36
Energy=-232.136583799 Properties=species:S:1:pos:R:3:forces:R:3
C  1.69853  -3.43701   3.37496    0.432419   0.301957  0.538356  
N  0.702438 -2.45989   3.73274   -0.905686  -0.661137  0.267217  
C  0.248074 -2.45683   5.10425   -0.357574  -0.631309 -0.1506    
C  0.035312 -1.74565   2.74646   -1.04748    0.764324 -0.727758  
C -1.19532  -2.19219   2.20289    0.99129    1.16482   0.584431  
C -1.78975  -1.45139   1.22636    0.171377   2.31839  -0.554136  
C -1.28573  -0.173847  0.791907   0.632058  -2.24437   1.19107   
C -1.91684   0.574188 -0.255636  -0.67094    1.20804  -0.963877  
C -1.53225   0.7665   -1.51601    0.840548  -2.07793  -0.0772135 
C -2.18126   1.38408  -2.66053   -0.491579   1.84382   1.89864   
C -2.64177   0.881479 -3.85176    0.134229  -1.39496   0.196209  
C -3.10929   1.71463  -4.8327    -0.380064  -0.424126 -1.09578   
C -3.21418   3.05784  -4.58099   -0.160666   1.73242   0.484225  
N -3.66007   3.96477  -5.61786    0.0622612 -0.893618 -1.14272   
O -3.82687   5.14367  -5.41953    0.0925114  0.014137  0.67477   
O -3.81661   3.44724  -6.71983   -0.0369169  0.189744  0.341696  
C -2.90896   3.58387  -3.31965    0.136885  -0.509223 -0.00356519
C -2.39154   2.73993  -2.36664    0.0525565  0.452499 -0.376427  
C -0.122276  0.286566  1.3997    -0.62057   -0.659183 -0.849924  
C  0.539126 -0.492108  2.30621    0.806503  -1.73818   0.57678   
H  1.64846  -4.35052   3.99568   -0.300414   0.232567 -0.383369  
H  2.54782  -2.86974   3.70775    1.71573   -0.589829 -0.329282  
H  1.7518   -3.69448   2.30741   -0.222711   0.262734  0.463782  
H  0.251575 -3.49172   5.57959   -0.0774018  1.06415  -0.663686  
H  0.904176 -1.81309   5.67988    0.227025   0.109458  0.433183  
H -0.760866 -2.02888   5.14854    0.141374  -0.223625  0.0681816 
H -1.76584  -3.00573   2.57894    0.220806  -0.767151  0.285897  
H -2.74609  -1.76219   0.896092  -0.642817  -0.217152 -0.66417   
H -2.73314   1.15704   0.0987211 -1.18146    0.101891  0.0777172 
H -0.598208  0.315316 -1.80523    0.339974  -0.597059 -0.123594  
H -2.69671  -0.199196 -3.95497    0.303881   0.165664 -0.291635  
H -3.40634   1.34423  -5.82682    0.135861   0.129715  0.658912  
H -3.03369   4.59997  -3.03865   -0.249344   0.696361 -0.345669  
H -2.09345   3.13271  -1.39412   -0.141437  -0.132482 -0.356818  
H  0.256405  1.2009    1.02306    0.516133   0.727715  0.0388175 
H  1.573    -0.27158   2.57515   -0.466359   0.280931  0.320349  
36
Energy=-232.216089429 Properties=species:S:1:pos:R:3:forces:R:3
C -1.61408   -3.33966    -4.81215   -0.224746   0.0175023   0.422671 
N -0.952554  -3.37131    -3.53519    0.857398   0.268914   -0.144873 
C -0.278795  -4.59957    -3.18164    0.11344    0.236742   -0.312755 
C -1.10929   -2.33832    -2.6207     0.256883   0.872893    1.0641   
C -2.07159   -2.39915    -1.58167    1.50814    0.268926   -0.662505 
C -2.18393   -1.34403    -0.72737    1.59194    1.73007     0.713846 
C -1.29631   -0.209949   -0.757615  -0.838467  -2.3194     -0.718008 
C -1.37306    0.939274    0.0975912 -0.795631   0.743041    1.40005  
C -1.13828    0.954348    1.40835    1.29144   -1.79427     1.51274  
C -1.0395     1.96227     2.4587    -1.3683     1.33687    -2.74027  
C -0.534366   1.92948     3.73443    0.833944  -1.31108     0.0311357
C -0.780044   2.94939     4.61442    0.564327   0.00373257  1.03204  
C -1.45159    4.06345     4.1826    -0.389179   0.981513   -0.0800923
N -1.75171    5.1086      5.13764   -1.10756    0.746356   -0.462836 
O -0.974215   5.38899     6.01732    0.436439  -0.486785    0.0658572
O -2.81959    5.69368     4.98266    0.501961  -0.416148   -0.144714 
C -1.83719    4.20249     2.84364    0.104938  -0.413241    0.117553 
C -1.62872    3.14626     1.98975   -0.335084   0.612345    0.519439 
C -0.303511  -0.210081   -1.73197   -1.13784    0.180602    0.259365 
C -0.243917  -1.21193    -2.6584    -0.8702    -1.00352    -1.31252  
H -2.33822   -2.51119    -4.91961    0.638597  -0.211068    0.206075 
H -2.17869   -4.24928    -4.72455   -0.698774  -0.703912   -1.15075  
H -0.912402  -3.3553     -5.65843   -0.187112   0.00281448  0.115075 
H  0.675032  -4.78204    -3.77651   -1.03282    0.253089    0.467595 
H -0.0238323 -4.56233    -2.12816    0.145478   0.0339958   0.0824156
H -0.974784  -5.43487    -3.32633    0.217638  -0.213546   -0.127843 
H -2.64255   -3.2597     -1.33224   -0.385281  -0.578464   -0.464796 
H -2.85132   -1.44857     0.087444  -0.694116   0.295795    0.569166 
H -1.79619    1.81593    -0.33143    0.196992   0.674953   -0.76917  
H -0.889026   0.00932854  1.86053    0.366211  -0.770731   -0.166878 
H  0.13034    1.10893     3.9921    -0.397497  -0.0743692   0.270922 
H -0.456962   2.90886     5.66689   -0.0765664 -0.0454148  -0.670302 
H -2.29696    5.06542     2.43018   -0.264828   0.733858    0.263439 
H -1.96863    3.20568     0.955422   0.143256   0.134668    0.539835 
H  0.2992     0.659838   -1.76724    0.74868    0.447168   -0.239472 
H  0.336916  -1.08604    -3.57308    0.286296  -0.233893    0.514466 
36
Energy=-232.285885182 Properties=species:S:1:pos:R:3:forces:R:3
C  2.35848   1.21275   -4.43002   -0.852619   0.447221    0.503902 
N  2.2823    0.166324  -3.44614    2.03791   -0.0131739  -0.474981 
C  3.30526  -0.847781  -3.55847    0.0834175 -0.304299   -0.311437 
C  1.20118   0.0183539 -2.58752   -0.667338  -0.343302    0.740063 
C  0.119507 -0.846587  -2.88945    1.08064    0.5277      0.995414 
C -0.917568 -0.933498  -2.01043   -0.109773   0.382124    2.20181  
C -0.92125  -0.271905  -0.730902   0.386422  -0.2724     -1.24654  
C -2.04014  -0.301935   0.167871  -0.362492  -1.18927     0.0924901
C -2.1598    0.276461   1.36143    1.16389    2.30661     1.28936  
C -3.21069   0.421009   2.3628    -0.572062  -2.43873    -2.27382  
C -3.41476   1.3211     3.37862    0.938787   1.17706    -0.235117 
C -4.37269   1.10035    4.33183   -0.0415888  0.787562    0.852114 
C -5.20608   0.0190188  4.21034   -0.64763   -0.948838    0.356373 
N -6.1647   -0.249755   5.26077   -1.07964   -0.475209   -0.748974 
O -5.98442   0.164205   6.38019    0.542945   0.322306    0.122189 
O -7.16885  -0.877423   4.93766    0.581251   0.132475   -0.0273517
C -5.13442  -0.828668   3.09809    0.301124   0.348283   -0.119836 
C -4.13261  -0.621034   2.18077   -0.622239  -0.355496    0.604616 
C  0.18963   0.504463  -0.417506  -0.553743  -0.0108532  -0.704703 
C  1.18924   0.68203   -1.33117    0.462901   0.594438   -1.59118  
H  2.42538   2.21303   -3.96392    0.249651  -0.172535   -0.15814  
H  1.37818   1.12474   -4.86025   -0.483391   0.71127    -1.24726  
H  3.16055   1.07344   -5.16899   -0.464348  -0.00856785  0.48971  
H  4.05437  -0.638536  -4.39033   -1.16334   -0.194436    1.05308  
H  3.84315  -0.900551  -2.61819    0.408047  -0.161516    0.244551 
H  2.82642  -1.82076   -3.72307    0.262917  -0.144856   -0.163544 
H  0.100162 -1.53556   -3.69796    0.246768   0.0513148  -0.806545 
H -1.67171  -1.64627   -2.21895   -0.892543  -0.297317   -0.131134 
H -2.77506  -1.023     -0.0996933 -0.804275  -0.17003    -0.644988 
H -1.31827   0.8583     1.69751    0.480249   0.468909   -0.0974639
H -2.84729   2.24782    3.35211    0.138408  -0.216575    0.365301 
H -4.50045   1.76374    5.20206    0.123221  -0.30817    -0.58645  
H -5.79255  -1.63989    2.90895   -0.633108  -0.365181    0.386383 
H -4.01908  -1.29879    1.33421   -0.174104   0.252959    0.479468 
H  0.13651   1.02333    0.504026   0.505001   0.432509    0.528293 
H  1.91175   1.49035   -1.21091    0.130681  -0.551984    0.264349 
36
Energy=-232.115197526 Properties=species:S:1:pos:R:3:forces:R:3
C -6.96776   1.18651   -0.309923   0.682861  -0.443961   0.74915  
N -5.75189   1.63349   -0.935095  -1.46024    1.40447   -0.704204 
C -5.94103   2.44329   -2.11658   -0.147039  -0.0740155 -0.370456 
C -4.49882   1.15979   -0.569898   1.13531   -0.197827   0.104159 
C -3.88271   0.0768279 -1.24585   -0.0472186  1.46682    0.670353 
C -2.65832  -0.348452  -0.826637   1.79027    1.17225    1.11252  
C -1.90428   0.319178   0.203218  -1.67449   -0.241859  -1.51461  
C -0.614089 -0.0814299  0.683528   1.27482   -1.17789   -0.0904352
C  0.398918 -0.522477  -0.0599324 -1.07611   -0.589403  -1.47949  
C  1.73142  -1.04117    0.170639   0.537269   1.48883    1.17217  
C  2.04946  -2.36777    0.32131   -0.801096  -0.754025  -0.546855 
C  3.2624   -2.74653    0.831476   0.514623  -1.17077    0.173478 
C  4.20828  -1.79102    1.09773    0.903925   0.995885  -0.192246 
N  5.47844  -2.18241    1.67147    0.181273  -0.412121   1.42769  
O  6.51764  -2.06893    1.06803   -0.322493   0.299999  -0.505542 
O  5.41947  -2.61585    2.81836   -0.229902   0.129206  -0.674865 
C  3.97798  -0.442077   0.800828  -0.258214  -0.560111  -0.246105 
C  2.73631  -0.0764936  0.339519  -0.320145   0.0623073  0.273117 
C -2.49123   1.43273    0.79524   -0.0510703 -1.14434   -0.073243 
C -3.75986   1.80828    0.45598   -1.85165   -0.430619  -0.193046 
H -7.05681   1.55847    0.727387  -0.201206   0.111785  -0.251965 
H -6.76337   0.133338  -0.256147  -0.976948  -1.05788    0.390526 
H -7.87742   1.41371   -0.884126   0.598353  -0.111117   0.252323 
H -7.03761   2.60836   -2.37584    1.45817   -0.390144   0.432081 
H -5.47915   3.41017   -1.94921    0.0429035  0.503924  -0.164206 
H -5.42493   1.96947   -2.9605    -0.195195   0.126885  -0.22933  
H -4.24427  -0.364433  -2.14213   -0.779981  -0.218681  -0.26221  
H -2.18488  -1.10283   -1.3985     0.441233  -0.827424  -0.111626 
H -0.5103   -0.153269   1.7398     0.124735   0.449808   0.807222 
H  0.210764 -0.618935  -1.11584   -0.357132   0.347611  -0.667308 
H  1.33983  -3.10151   -0.0523019  0.0141398 -0.02663    0.517182 
H  3.51006  -3.79964    1.03961   -0.262238   0.581838  -0.220655 
H  4.6907    0.336023   0.917369   0.724278   0.11291    0.230404 
H  2.51139   0.973906   0.152477   0.0411027 -0.362565   0.0858502
H -1.94024   1.87068    1.58636    0.182891   0.687228   0.551694 
H -4.32442   2.48988    1.09358    0.364223   0.249628  -0.451516 
36
Energy=-232.197758648 Properties=species:S:1:pos:R:3:forces:R:3
C -4.94476   2.60112    -3.80967   0.393894   -1.04818    0.29948  
N -4.67683   2.55284    -2.39682  -1.62538     1.07523   -0.0366572
C -5.40642   3.51735    -1.60618  -0.196475   -0.363068   0.542584 
C -3.64625   1.80072    -1.84895   0.881066   -0.609609   0.789493 
C -2.36517   2.35521    -1.60263  -1.38318    -0.869801   0.345152 
C -1.39377   1.55759    -1.07736  -0.105022   -2.07224    1.35641  
C -1.63322   0.20152    -0.654681 -0.819379    2.37583   -0.994615 
C -0.651516 -0.696564   -0.118004  1.4833     -0.0291077  0.793423 
C -0.101965 -0.619856    1.09259  -1.59212     0.273133  -0.358739 
C  0.822875 -1.52716     1.72825   1.53657     0.747318  -0.726212 
C  0.642801 -2.84005     2.08545  -1.16467    -0.249206  -0.627524 
C  1.62832  -3.53334     2.73589   0.105444   -1.17676    0.524007 
C  2.84643  -2.93909     2.93997   0.920105    0.498536  -0.271247 
N  3.87342  -3.65994     3.66173   0.469319    0.06189    1.51528  
O  4.68591  -4.34882     3.09404  -0.303371    0.134437  -0.540768 
O  3.86717  -3.50583     4.87947  -0.267074    0.0354275 -0.797734 
C  3.11984  -1.65916     2.44213  -0.458974   -0.353592   0.0876626
C  2.10165  -0.960336    1.83951  -0.12835     0.107845   0.509623 
C -2.9208   -0.296125   -0.82647   1.06155     0.322766  -0.428528 
C -3.87689   0.458085   -1.44502  -0.59785     1.11471   -1.50167  
H -5.78515   1.93628    -4.08175  -0.0517529   0.357052  -0.0584706
H -4.04318   2.14165    -4.17006   0.347618   -0.0246749 -1.19239  
H -5.09932   3.61036    -4.21752   0.1449     -0.330996   0.245657 
H -6.11257   3.04736    -0.8463    0.649849    0.394222  -0.822055 
H -4.6903    4.13334    -1.07332   0.0385467   0.29296    0.448793 
H -5.96862   4.17124    -2.28398   0.00383405 -0.291046   0.319912 
H -2.12446   3.38698    -1.68185  -0.202137    0.592512  -0.569726 
H -0.472979  2.0155     -0.826913  0.94344     0.0657885  0.0111245
H -0.223373 -1.38751    -0.804239 -0.099015   -0.840462  -0.472244 
H -0.416986  0.204661    1.70951  -0.128351    0.169832   0.35595  
H -0.273013 -3.32878     1.76302   0.0162215   0.0425685  0.446441 
H  1.47879  -4.55999     3.10648  -0.0409877   0.586919  -0.335677 
H  4.0604   -1.1709      2.50484   0.722491   -0.113688   0.254206 
H  2.27093   0.0591835   1.49189  -0.0501537  -0.373007   0.0806727
H -3.05523  -1.31185    -0.559068 -0.507977   -0.705848   0.214658 
H -4.78604  -0.00682159 -1.82865   0.00407147  0.202309   0.593718 
36
Energy=-232.198166581 Properties=species:S:1:pos:R:3:forces:R:3
C  2.06188   -4.35094  -1.69832    0.114194   -0.571236   0.557295 
N  0.66608   -4.29828  -1.34629   -0.710715   -0.458243  -0.902416 
C -0.144913  -5.43332  -1.72255    0.0486061   0.0188788  0.259381 
C  0.0950201 -3.11441  -0.898752  -0.889411    0.993758   0.373109 
C -0.520095  -2.19797  -1.78818    0.0753751  -0.762054   1.3397   
C -1.04773   -1.04726  -1.28498   -0.597178    0.511476   2.0144   
C -1.11098   -0.762328  0.125596   0.340009   -0.746917  -2.12886  
C -1.68328    0.436307  0.662143  -0.34243     1.00157    0.419469 
C -1.70209    1.65412   0.123619   1.41935    -0.0933102 -1.43716  
C -2.17428    2.97572   0.4888    -1.79632    -0.892345   0.736247 
C -1.40306    3.99852   0.981568   1.20924    -0.0730613 -0.375785 
C -1.97815    5.08612   1.58271    0.548995    1.0514     0.468873 
C -3.34378    5.20177   1.59947   -1.32777     0.156687  -0.425849 
N -3.9588     6.33042   2.26551   -0.00233727  0.13949    1.46863  
O -4.62067    7.14541   1.66994    0.0499301  -0.355455  -0.571842 
O -3.77395    6.38178   3.4779     0.161923   -0.140916  -0.669997 
C -4.15794    4.25859   0.960429   0.623054    0.175427  -0.122247 
C -3.56456    3.1483    0.409651   0.0329221  -0.292759   0.291089 
C -0.577971  -1.71524   0.987494  -0.0104464   0.771037  -0.677485 
C  0.0449955 -2.82493   0.491473   1.32472    -0.728135  -1.11664  
H  2.2745    -5.09837  -2.48471   -0.260959    0.52799    0.108268 
H  2.40723   -4.7591   -0.76666    1.84068    -0.14156    0.337012 
H  2.53255   -3.38719  -1.94011   -0.413177   -0.294277   0.107606 
H -0.194088  -6.24346  -0.923671   0.197326    0.801318  -0.723637 
H -1.15291   -5.08538  -1.92029   -0.297165   -0.0951617  0.0684757
H  0.251608  -5.85228  -2.65546   -0.108865   -0.189408   0.219872 
H -0.715376  -2.38648  -2.81536    0.452847   -0.389564  -0.614562 
H -1.57274   -0.420026 -1.9567    -0.245382    0.787741  -0.40034  
H -2.03418    0.340456  1.6618    -0.472527   -0.132416   0.721712 
H -1.1768     1.7729   -0.808915   0.265959   -0.359548  -0.718566 
H -0.331472   3.95133   0.80549   -0.0844771  -0.0607148  0.506817 
H -1.38038    5.87934   2.05933   -0.233647   -0.520013  -0.364692 
H -5.21415    4.32487   0.876772  -0.585745    0.462333   0.200732 
H -4.17868    2.37086  -0.0457103  0.230399    0.23702    0.183065 
H -0.587493  -1.4559    2.0141     0.0594646  -0.212433   0.884057 
H  0.696347  -3.42506   1.12822   -0.616444   -0.126594  -0.0157255
36
Energy=-232.338807449 Properties=species:S:1:pos:R:3:forces:R:3
C -6.88112   0.553675  -1.39772    0.388497  -0.480726    0.407214 
N -5.6088    0.921056  -1.95861   -0.270275   1.88016    -0.0556153
C -5.65004   1.59157   -3.23784    0.399144   0.300259    0.0915978
C -4.40754   0.502404  -1.40216    1.18489   -0.106489    0.341225 
C -3.72886  -0.651022  -1.8694    -0.0695798  1.55816     0.452163 
C -2.56169  -1.01523   -1.26871    1.49866    1.15903     1.34127  
C -1.92105  -0.223227  -0.250263  -1.44888   -0.316435   -1.48837  
C -0.727413 -0.596732   0.454757   1.23865   -0.658968   -0.414927 
C  0.386556  0.123561   0.571764  -1.34709    1.49208     0.431818 
C  1.60174  -0.109585   1.32838    0.128482  -1.97212    -1.16736  
C  2.01467   0.337344   2.55861   -1.11249    0.611803    0.47613  
C  3.2688    0.0493148  3.02678    0.477269   0.447047    1.08365  
C  4.08301  -0.781677   2.30215    0.881975  -1.19111    -0.942102 
N  5.42894  -1.06359    2.75532    0.222915   1.07557     0.911868 
O  6.10047  -1.94754    2.28136   -0.466339  -0.259198   -0.422856 
O  5.8433   -0.310926   3.63196   -0.159317  -0.308132   -0.237292 
C  3.63284  -1.38849    1.12318   -0.358707   0.352753    0.195553 
C  2.39193  -1.04504    0.643214   0.484475   0.120484   -0.107033 
C -2.56124   0.950545   0.133703   0.10738   -0.975367   -0.127661 
C -3.7816    1.27483   -0.386989  -1.77882   -0.486215   -0.325812 
H -6.84433   0.421887  -0.300646   0.0718169  0.329501   -0.416198 
H -6.99057  -0.42177   -1.83404   -1.36889   -0.917603    0.0222686
H -7.69331   1.23875   -1.68025    0.416808  -0.245003    0.168771 
H -5.07328   2.57328   -3.26078   -0.611002  -0.985897    0.17499  
H -5.22634   0.927673  -3.98345    0.230829   0.00850404 -0.521213 
H -6.69866   1.76807   -3.50674    0.400035   0.133988    0.0842682
H -3.99244  -1.19986   -2.74006   -0.72499   -0.238796   -0.328789 
H -2.03376  -1.83069   -1.68891    0.46155   -0.819697    0.0193206
H -0.681625 -1.61647    0.754195  -0.135067  -0.721839    0.576218 
H  0.383313  1.09005    0.0968407 -0.0952254  0.540156   -0.0420607
H  1.28614   0.855479   3.17692    0.332934   0.272613   -0.11265  
H  3.65352   0.464387   3.97198   -0.336327  -0.265107   -0.525087 
H  4.18552  -2.09319    0.553154   0.72634   -0.359806    0.0273629
H  2.03832  -1.45988   -0.301128   0.10698    0.123211    0.354218 
H -2.09777   1.48443    0.922009   0.12495    0.719324    0.497377 
H -4.40793   2.02552    0.0967898  0.398428   0.183873   -0.422262 
36
Energy=-232.198912908 Properties=species:S:1:pos:R:3:forces:R:3
C -6.23742  -2.66758  -0.0202438  0.601828   0.0511969  -0.862659  
N -4.90027  -3.17324   0.150739  -1.23695   -1.27523     0.414443  
C -4.81666  -4.52692   0.648794  -0.132015  -0.0293279   0.812436  
C -3.78389  -2.3495    0.0951416  1.15613    0.5613      0.162832  
C -3.24016  -1.74763   1.25765    0.101339  -0.812175   -1.38441   
C -2.15233  -0.937521  1.13076    1.49244    0.185803   -1.67594   
C -1.4552   -0.746703 -0.11524   -1.87771   -0.566772    1.82381   
C -0.305631  0.099879 -0.234675   1.13432    0.999525   -0.332948  
C -0.186869  1.39739   0.0406556 -1.95733    0.0159005  -0.00192395
C  0.848032  2.39998  -0.0851165  1.2459    -0.777607    0.934158  
C  1.13098   3.08565  -1.2399    -0.928298   0.0810807  -0.738235  
C  2.29425   3.79643  -1.36857    0.443166   0.92033    -0.908986  
C  3.13681   3.9082   -0.29332    0.774022  -0.410262    1.12462   
N  4.40612   4.59065  -0.431291   0.197345   1.56475    -0.474326  
O  5.44694   3.98303  -0.4981    -0.324089  -0.539204    0.247686  
O  4.34207   5.81253  -0.529202  -0.211688  -0.727315    0.126053  
C  2.8       3.35963   0.950245  -0.305594   0.00363833 -0.591946  
C  1.65495   2.60583   1.04424   -0.149006  -0.377534   -0.115182  
C -1.95505  -1.41515  -1.22805    0.155009   0.77371     0.785266  
C -3.10369  -2.14843  -1.13609   -1.86024   -0.0973053   0.508528  
H -6.88943  -3.41489  -0.508801   0.279514   0.204366    0.391297  
H -6.01749  -1.90937  -0.748657  -0.882015   0.989942   -0.3087    
H -6.71775  -2.26287   0.882134   0.120186  -0.0996409  -0.0680844 
H -5.77324  -4.87631   1.15853    1.16307    0.633086   -0.525669  
H -4.61258  -5.18758  -0.186724  -0.0205676 -0.452301   -0.206683  
H -3.97319  -4.60165   1.34596   -0.208639  -0.181171    0.0828361 
H -3.53825  -1.97008   2.25285   -0.759232  -0.147717    0.357165  
H -1.71684  -0.567144  2.0215     0.361964   0.660358    0.545849  
H  0.515867 -0.372535 -0.717998   0.804559  -0.420879   -0.238548  
H -1.08383   1.90373   0.354875  -0.650581  -0.040872    0.516395  
H  0.366007  3.10972  -2.01176    0.412537  -0.29059    -0.168987  
H  2.58315   4.28596  -2.31229   -0.321004  -0.290423    0.513738  
H  3.37251   3.46855   1.83758    0.649349   0.294328    0.252483  
H  1.39675   2.12109   1.9862     0.0725936  0.148704   -0.333062  
H -1.45762  -1.21383  -2.1409     0.208266  -0.184744   -0.863533  
H -3.64736  -2.44043  -2.03554    0.451431  -0.366946    0.200232  
36
Energy=-232.066078657 Properties=species:S:1:pos:R:3:forces:R:3
C -5.25458  -3.99813   -1.26728    0.178448    0.117175   -0.526482 
N -4.96     -2.64343   -1.65293   -0.543779   -0.294546    0.562031 
C -5.79543  -2.04582   -2.669     -0.181501   -0.303614   -0.141767 
C -3.803    -2.02218   -1.20199    0.938779    1.07981     0.268832 
C -2.61392  -2.00563   -1.97345   -1.1671      0.691904    0.957752 
C -1.50924  -1.39161   -1.46512    0.356552    1.5958      1.73451  
C -1.5176   -0.65899   -0.224907  -1.15068    -1.11484    -1.54604  
C -0.374075 -0.0401372  0.383476   1.65945     0.772954   -0.227138 
C -0.15059   1.268      0.494201  -1.48444     1.78963    -0.91348  
C  0.875289  2.16151    1.01544    0.510151   -2.6931      1.33293  
C  1.33516   3.35013    0.506123  -1.13066     0.514328   -0.778053 
C  2.51132   3.89572    0.94652    0.550962    1.06259    -0.281324 
C  3.18371   3.2994     1.98135    0.582225   -0.950036    0.642471 
N  4.4672    3.82009    2.4021     0.279604    1.27219     1.01854  
O  5.482     3.53477    1.81409   -0.323682   -0.42004    -0.345262 
O  4.44453   4.60088    3.34896   -0.248199   -0.629218   -0.475069 
C  2.65855   2.17786    2.63494   -0.228438    0.373107   -0.351564 
C  1.50521   1.61495    2.1439     0.431115   -0.082255   -0.020249 
C -2.71872  -0.61534    0.475401   0.844544   -0.432102   -0.418105 
C -3.80553  -1.31146    0.0284131 -0.774533   -1.64324    -0.578379 
H -4.3716   -4.66228   -1.22809   -0.189235    0.445452    0.191415 
H -5.8261   -4.27583   -2.13336   -0.64509    -1.14829     0.0780223
H -5.83469  -4.06677   -0.335857   0.123254   -0.0982099  -0.117443 
H -6.817    -2.54097   -2.75929    1.38004     0.527438    0.255408 
H -5.94217  -0.999424  -2.42457   -0.163804    0.244608    0.0183469
H -5.27135  -2.09249   -3.63141   -0.290745   -0.00591103 -0.30918  
H -2.53948  -2.33207   -2.98174   -0.315344   -0.64346    -0.409463 
H -0.660653 -1.32168   -2.09382    0.916619   -0.0689155  -0.207758 
H  0.435472 -0.693076   0.60695    0.550786   -0.648989    0.370274 
H -0.907634  1.91848    0.089953  -0.860233    0.00299287 -0.390774 
H  0.695175  3.87868   -0.195715   0.407663   -0.142589   -0.263376 
H  2.94347   4.80369    0.496462  -0.418997   -0.509836    0.193089 
H  3.09219   1.71097    3.48403    0.629959    0.0568207   0.469287 
H  1.10372   0.70903    2.5989     0.152936    0.353222   -0.158366 
H -2.68273  -0.117855   1.40947   -0.378344    0.404948    0.69902  
H -4.64721  -1.51011    0.693212   0.00171902  0.524212   -0.332663 
36
Energy=-233.112321308 Properties=species:S:1:pos:R:3:forces:R:3
C  2.47138   -1.75925   -3.51877   -0.737317   0.428169  -0.6388   
N  2.32294   -2.41582   -2.25361    1.50546   -0.888733  -0.482479 
C  2.98379   -3.69236   -2.07636    0.708621   1.37      -0.351251 
C  1.34366   -1.98573   -1.40177   -1.11132    0.495301   0.273567 
C  0.0349835 -1.81707   -1.9006    -0.295897  -0.13408    0.362788 
C -0.926835  -1.17793   -1.16378    0.903551   0.402423   1.43303  
C -0.631986  -0.72263    0.154582   0.312854  -0.161253  -0.653174 
C -1.51972    0.120135   0.90252   -0.143244  -0.21609   -0.748601 
C -2.45977    0.951802   0.414148   0.0861566  0.0525735 -0.640192 
C -3.40715    1.72796    1.13721   -0.438014   0.489898  -0.162753 
C -3.61525    1.56734    2.4983     0.30428   -0.61263    0.818189 
C -4.44471    2.38721    3.22156    0.495284  -0.406614   0.597392 
C -5.15377    3.33291    2.51135   -1.2061     0.613764   0.0888386
N -6.0939     4.15905    3.19949   -0.204974   1.75987   -0.400859 
O -6.07602    4.1427     4.41748   -0.31873   -0.14918   -0.111546 
O -6.78336    4.95719    2.53126    0.775054  -1.34983    0.931369 
C -5.06889    3.5038     1.13612    1.16207   -1.17793   -0.187647 
C -4.17076    2.6864     0.448335  -0.300972   1.11082    0.0308813
C  0.611796  -1.08316    0.74068   -1.62322    0.148561  -1.44404  
C  1.57062   -1.63025   -0.0580221  0.0841435 -0.45479   -0.657046 
H  3.09753   -0.86948   -3.43011    0.387417  -0.0453311  0.0619796
H  1.48476   -1.38644   -3.7623    -0.280103   0.286482  -0.521899 
H  2.81118   -2.34667   -4.38972   -0.0160709 -0.169165   0.799401 
H  4.03181   -3.66492   -2.42419   -0.431844   0.0848632  0.146806 
H  2.93831   -3.89541   -1.05342    0.306818  -0.443723   1.75734  
H  2.46696   -4.48359   -2.55266   -0.592894  -0.863007  -0.947181 
H -0.301229  -2.27732   -2.81898    0.413676   0.137611  -0.223599 
H -1.91453   -1.05803   -1.52783   -0.594103   0.135861  -0.28509  
H -1.31352    0.0661394  1.93478   -0.177042   0.0942128  1.13648  
H -2.55328    1.20359   -0.634415   0.359894  -0.670721  -0.27955  
H -3.09509    0.74202    2.97762   -0.0368592  0.314379   0.116284 
H -4.47462    2.32546    4.32125   -0.298171   0.0370625 -0.768714 
H -5.65247    4.27477    0.687982  -0.190515   0.173369  -0.339741 
H -3.99227    2.90151   -0.609219  -0.108268  -0.335921   0.362724 
H  0.759155  -0.914347   1.7715     0.328714   0.344898   0.731551 
H  2.52666   -1.75187    0.371241   0.971658  -0.401118   0.195538 
36
Energy=-229.911942798 Properties=species:S:1:pos:R:3:forces:R:3
C -6.42583  -1.29041    0.253847   -1.60113    0.0761041 -0.0864529
N -5.98078   0.0724878  0.340515    0.275556  -0.372406   0.735719 
C -6.91956   1.17176    0.430531    0.445182  -1.28673    1.18713  
C -4.66626   0.269196   0.0196676   1.36422    0.0837551 -0.753316 
C -4.17004  -0.281109  -1.18068     0.0999617  0.818092  -0.227978 
C -2.82575  -0.314203  -1.442       1.30961    0.619256   1.48666  
C -1.90451   0.266679  -0.522107    0.762621  -3.61923    2.86248  
C -0.514198 -0.647655   0.125935   -1.63231    4.72      -3.35094  
C  0.424529  0.318064   0.11899     0.548026   0.906244  -0.928879 
C  1.84574   0.260337  -0.0929468   0.549959  -2.38526    1.10895  
C  2.70808   1.34564   -0.0798642  -0.719762   0.865519  -0.160145 
C  4.07017   1.20699    0.0139116   0.316514   0.497233   0.127875 
C  4.56443  -0.0801853 -0.00593883  0.433598  -0.754063   0.281411 
N  5.96905  -0.343846   0.0547664   2.14817    1.6394     1.01901  
O  6.51674  -0.56965   -1.00972    -0.223338  -0.447515   0.414898 
O  6.58924  -0.139855   1.11903    -1.35698   -0.607813  -1.65634  
C  3.77617  -1.21895   -0.103514   -1.14894    0.909185  -0.175395 
C  2.39336  -1.03358   -0.139273    1.06978   -0.701903   0.395425 
C -2.41271   1.01218    0.576279   -0.0372308 -1.14008   -1.75677  
C -3.74514   0.935745   0.850804   -0.765381   0.303882  -0.649411 
H -6.74556  -1.53568   -0.760668    0.118095  -0.289158  -0.332875 
H -7.33726  -1.26013    0.837019   -0.493485  -0.47785    0.319217 
H -5.82552  -2.12866    0.648884    0.343308   1.0095    -0.154912 
H -7.32714   1.29015    1.4503      0.0747552 -0.0532413 -0.25371  
H -6.38647   2.02222    0.143747    0.826417   1.52641   -0.130529 
H -7.71157   1.07731   -0.265039   -1.03304   -0.41899   -0.69041  
H -4.8166   -0.589915  -1.98993    -0.277317  -0.218092   0.352236 
H -2.44731  -0.715701  -2.34645     0.239073  -0.558965  -0.502498 
H -0.263635 -1.66148   -0.0167778  -0.658143  -0.643232   0.0625966
H  0.199973  1.3739     0.0388969  -0.901001   0.0261251  0.24257  
H  2.25489   2.33024   -0.161267    0.188596  -0.0160085  0.278257 
H  4.71409   2.08751    0.169149   -0.306049  -0.666939  -0.299433 
H  4.26064  -2.16819   -0.0977477  -0.0426616 -0.474207  -0.0744976
H  1.7579   -1.92178   -0.0771682   0.259257   0.48661   -0.191221 
H -1.74728   1.59771    1.14824     0.455013   0.131125   0.786451 
H -4.06553   1.38058    1.75221    -0.630946   0.51324    0.714843 
36
Energy=-232.298283848 Properties=species:S:1:pos:R:3:forces:R:3
C -5.89828    2.47011   -0.13175    0.122281   0.0717212 -0.412726  
N -5.75098    1.36006    0.763664  -0.905251  -0.218689   0.316817  
C -6.78109    1.10856    1.75068    0.996729   0.96461   -0.186155  
C -4.50805    0.805541   0.894964   1.67129   -0.0616077  0.182986  
C -3.40147    1.65742    1.09416   -0.0160636 -0.142973   0.424382  
C -2.11882    1.18494    1.00426   -0.747526  -1.70531   -0.369868  
C -1.88281   -0.200423   0.764745  -0.530703   2.30759   -0.491747  
C -0.489689  -0.480001   0.434048  -0.110049  -0.936811  -0.558288  
C  0.362707  -0.0557893 -0.518493  -2.48443   -0.383172  -0.165158  
C  1.62241   -0.651685  -0.855303   1.93047    0.0691435  1.52372   
C  1.93536   -1.47084   -1.92896   -1.24632   -0.0857417 -0.295008  
C  3.22563   -1.81486   -2.24539    0.140121  -0.063237  -0.635453  
C  4.21042   -1.38788   -1.37972    0.891498   0.4083     0.133634  
N  5.58801   -1.7011    -1.60751    0.923133  -1.40628   -2.15933   
O  6.16087   -2.30695   -0.719332   0.0501216  0.671105  -0.0256792 
O  6.06563   -1.53847   -2.74958   -0.898376   0.101735   1.90724   
C  3.97425   -0.6371    -0.235947  -1.35789   -0.140789  -0.372812  
C  2.65397   -0.261696   0.0165086  1.11731    0.258692  -0.0441495 
C -2.98695   -1.09545    0.781817   2.02117    1.68582   -0.00556121
C -4.24534   -0.572972   0.775686  -0.413196   0.911001   0.263681  
H -6.83522    2.37224   -0.683284  -0.250707   0.0835917  0.205721  
H -5.1201     2.34255   -0.873275   0.298954   0.141741  -0.261341  
H -5.81283    3.50583    0.241182  -0.127263  -0.365425   0.418488  
H -6.74219    1.83343    2.58322   -0.0243215 -0.152699  -0.125768  
H -7.67865    1.19626    1.22494   -1.79792    0.402035  -0.566981  
H -6.76305    0.121373   2.13166    0.499134  -0.948956   0.427085  
H -3.50665    2.67694    1.43739   -0.437477   0.0815335 -0.373663  
H -1.28359    1.81687    1.16397    0.501427   0.452975  -0.0549709 
H -0.275224  -1.32186    1.03092    1.34052   -1.09934    0.460415  
H  0.0951569  0.65214   -1.29236   -0.50643    0.380558   0.28029   
H  1.10101   -1.84801   -2.51468    0.20443    0.145004  -0.13714   
H  3.45048   -2.34376   -3.18548   -0.0109115  0.187291   0.783307  
H  4.8107    -0.348671   0.358142   0.16352    0.161037   0.406465  
H  2.47116    0.441936   0.83384   -0.136888  -0.460107  -0.274772  
H -2.80287   -2.13408    0.794472   0.0581502 -0.863717  -0.296666  
H -5.03753   -1.2569     0.642451  -0.928541  -0.450641   0.0790006 
36
Energy=-231.987397594 Properties=species:S:1:pos:R:3:forces:R:3
C -5.83059    0.718734  -2.47684    -0.202254   0.363251    1.00039  
N -5.02573   -0.401942  -2.86439    -1.10363    0.218003   -1.80625  
C -5.60051   -1.38055   -3.76442     1.31438    0.832902   -0.400562 
C -3.87639   -0.654779  -2.16818     0.888537   0.0308129   1.11488  
C -3.93186   -0.702841  -0.75945     0.0859702 -0.490717   -0.0624357
C -2.78801   -0.723446  -0.00599785  0.871652   0.00152543 -1.68292  
C -1.51319   -0.757194  -0.643181   -2.05545    1.05567     0.885599 
C -0.430986  -0.491448   0.306236    0.86096    0.390128   -0.875444 
C -0.0891098  0.53943    1.10265    -1.19676   -0.097612   -2.38113  
C  1.17918    0.724987   1.74341     0.835409  -1.3393      1.9538   
C  2.25327    1.49906    1.33252    -0.659353   0.232024   -1.17835  
C  3.34162    1.73862    2.13339     0.125115   0.494341   -0.152776 
C  3.37228    1.08637    3.34795     0.553257   0.0320408   0.175464 
N  4.51809    1.28069    4.17958     1.18308   -1.35322     1.82973  
O  4.67763    2.35194    4.7373      0.0149599 -0.308675   -0.699057 
O  5.21519    0.271616   4.41352    -1.0669     1.62351    -0.617449 
C  2.37945    0.227141   3.79926    -0.301522   0.341792   -1.07828  
C  1.26431    0.0570378  2.97745     0.436615   0.296281    0.989506 
C -1.4574    -0.92967   -2.05301    -0.0905412  0.297264    2.67912  
C -2.61089   -0.805587  -2.7676     -1.0265    -0.0830381   0.220842 
H -5.33512    1.66644   -2.69589     0.0383128  0.112834   -0.366889 
H -5.87608    0.667592  -1.39655    -0.430545   0.372553    0.585002 
H -6.87363    0.772802  -2.83492     0.710618  -0.462949   -0.218665 
H -5.02625   -1.48533   -4.70214    -0.177066   0.0178303   0.22331  
H -5.60445   -2.27748   -3.23039     0.121933  -1.9609      0.517509 
H -6.61389   -1.16927   -3.98453    -0.851282   0.584045   -0.335263 
H -4.85694   -0.84284   -0.218222   -0.247743   0.342798   -0.286396 
H -2.82265   -0.771028   1.05183    -0.0647812  0.12732     0.658491 
H  0.246701  -1.26896    0.088973    1.58253   -0.718416    0.584065 
H -0.658655   1.45698    1.17577    -0.632843  -0.187122   -0.130812 
H  2.20454    1.90665    0.326061    0.0194923  0.186884    0.210595 
H  4.10644    2.47353    1.83509    -0.348299  -0.691309    0.220199 
H  2.4968    -0.216085   4.76132    -0.115365  -0.341333    0.304228 
H  0.416072  -0.505178   3.37863     0.361584   0.111407   -0.405429 
H -0.52881   -1.14371   -2.50545     0.768593   0.124815   -0.483653 
H -2.51407   -0.794563  -3.81811    -0.202156  -0.155438   -0.990985 
36
Energy=-230.651944357 Properties=species:S:1:pos:R:3:forces:R:3
C -5.78641  -2.45394    0.849663   0.309176  -1.17348   -0.146085 
N -5.691    -1.51656   -0.230891  -1.45697    1.31404    1.06188  
C -6.85466  -1.26682   -1.05661    0.836556   1.1021     0.691697 
C -4.44625  -1.09067   -0.603488   1.3084    -0.0762537 -0.222509 
C -3.44738  -2.05306   -0.860335  -0.0729966  0.0815163 -0.723716 
C -2.1355   -1.68902   -1.01178   -0.478922   1.76523   -0.12163  
C -1.76661  -0.312589  -0.970828   2.29302   -1.49813    3.90207  
C -0.282575 -0.336338  -0.0484604 -3.04708    2.76841   -4.0401   
C  0.184729  0.828518   0.440013  -1.01551    0.179929  -0.0582526
C  1.53206   1.25998    0.587442   0.78493    0.30818    0.84602  
C  2.58586   0.360062   0.623918   0.0161904 -0.916198   0.0149593
C  3.89885   0.758884   0.640996   0.447615  -0.500488  -0.348752 
C  4.133     2.11537    0.722478   0.330398   0.844245  -0.269712 
N  5.46128   2.64376    0.775772   2.45468   -1.22811   -0.746676 
O  5.85794   2.984      1.87622   -0.248261   0.419588  -0.42823  
O  6.20242   2.54803   -0.224452  -1.58899    0.351831   1.5075   
C  3.13509   3.07914    0.77703   -0.93866   -1.23265   -0.149487 
C  1.81514   2.6324     0.699665   0.348193   0.645378  -0.377249 
C -2.7931    0.669901  -0.93186    1.79004   -1.68178    0.304703 
C -4.06997   0.264138  -0.683748  -0.46718   -0.784221  -0.507879 
H -5.02193  -2.29368    1.61222   -0.113178   0.398693  -0.0211892
H -5.53474  -3.40268    0.393303  -0.0573559 -1.08381    0.247543 
H -6.76161  -2.59204    1.34869    0.296321   0.667145  -0.512219 
H -6.987    -0.196976  -1.29741    0.102958  -0.381342   0.121916 
H -6.69723  -1.82504   -1.92455    0.0301818 -0.666163  -1.98878  
H -7.73996  -1.65013   -0.621497  -0.781988  -0.146723   0.803338 
H -3.67692  -3.08937   -1.06445   -0.352661  -0.0205321  0.454906 
H -1.3822   -2.40543   -1.21613    0.449446  -0.556596   0.112062 
H  0.354608 -1.03342   -0.516498   0.473221  -0.831374   0.159849 
H -0.449174  1.65903    0.722928  -0.723245  -0.276132  -0.279947 
H  2.32606  -0.695011   0.651894   0.228352   0.149446  -0.149422 
H  4.71008   0.0228247  0.522021  -0.419738   0.599418   0.300609 
H  3.42666   4.10303    0.826305  -0.17082    0.44066    0.0879849
H  1.02691   3.38464    0.602823   0.175881  -0.419284   0.240732 
H -2.53897   1.68126   -1.09108    0.155551   0.892486   0.273837 
H -4.78115   1.02551   -0.517652  -0.897561   0.544966  -0.0397655
36
Energy=-230.298151139 Properties=species:S:1:pos:R:3:forces:R:3
C  2.13143   2.92955    3.19959  -0.620047   0.442492  -0.0966048
N  2.5906    1.84755    2.37961   1.03227    0.313887   0.292617 
C  4.00664   1.54259    2.37622  -0.595971   0.942298   0.279795 
C  1.7638    1.37252    1.39963  -0.979272   0.206346  -1.04883  
C  1.14603   2.29248    0.526736  0.364059  -0.282848  -0.778763 
C  0.14086   1.90186   -0.317982 -0.108008  -1.77114    0.260075 
C -0.257948  0.534165  -0.3697   -3.8511     1.08223    2.7392   
C -2.04995   0.406355  -0.245643  4.91441   -1.94897   -2.48519  
C -2.40213  -0.863687  -0.522831  0.999455  -0.546514  -0.975004 
C -3.49721  -1.3308    -1.32785  -2.16442    1.2396     1.41468  
C -3.49778  -2.36321   -2.25295   1.23883   -0.312539  -0.138996 
C -4.6535   -2.89081   -2.77181   0.460864  -0.400724  -0.22997  
C -5.83304  -2.27703   -2.40645  -1.15948   -0.444451   0.0108963
N -7.07787  -2.78173   -2.90114  -0.020107  -0.245677  -2.20423  
O -8.10544  -2.23186   -2.54641   0.0693538 -0.487389   0.180213 
O -7.02655  -3.61081   -3.83328  -0.114039   0.792311   1.59029  
C -5.9144   -1.18467   -1.55333   1.52285    0.0813498  0.25053  
C -4.71968  -0.716657  -1.00432  -1.50797   -0.186507  -0.0903954
C  0.506252 -0.428731   0.343964 -1.18163    1.79514   -0.900274 
C  1.4296    0.0133353  1.24318   0.849709   0.694112  -0.183674 
H  1.81296   2.5622     4.17697   0.271577  -0.0870885  0.285511 
H  1.2268    3.28639    2.72417  -0.346706   0.357912   0.0137245
H  2.78026   3.81082    3.34615   0.208409  -0.623652  -0.269124 
H  4.61961   2.45192    2.50836  -0.306579  -0.286833  -0.0842355
H  4.14569   0.88318    3.17343   0.868307  -1.00522    1.65925  
H  4.3187    1.02076    1.51001   0.0777309 -0.251964  -1.14388  
H  1.50625   3.3033     0.397165  0.0491894  0.0503714  0.52328  
H -0.319424  2.5852    -0.984046 -0.466911   0.553191  -0.232106 
H -2.61086   1.22456   -0.601886 -0.196464   0.758962   0.130944 
H -1.74993  -1.7145    -0.373197  0.646737   0.341448   0.287073 
H -2.52694  -2.73755   -2.56728  -0.1675    -0.230232   0.139662 
H -4.62574  -3.80287   -3.38939  -0.178719   0.769169   0.248042 
H -6.87976  -0.794251  -1.32653  -0.275556   0.286202   0.175854 
H -4.78153   0.0509979 -0.227513  0.204833  -0.236556  -0.447893 
H  0.335595 -1.45368    0.16191  -0.27838   -0.830443   0.273473 
H  1.87499  -0.719182   1.85809   0.740272  -0.528266   0.554063 
36
Energy=-230.311156411 Properties=species:S:1:pos:R:3:forces:R:3
C -3.22263   -0.53689  -5.00891  -0.13224    -0.527878     0.347033 
N -2.47084    0.611958 -4.59731  -0.0472653   0.0998267   -0.99272  
C -2.19194    1.63873  -5.58021  -0.30654    -1.15106     -0.146158 
C -1.76382    0.541411 -3.42908   0.919748   -0.687185     0.992376 
C -0.943438  -0.582653 -3.19809   0.756559    0.462646    -0.0106734
C -0.39643   -0.818642 -1.96456  -0.50404     1.42715      1.12538  
C -0.602022   0.10961  -0.902306 -3.39411    -2.77152      1.86933  
C -1.1732    -0.699484  0.606145  3.71943     4.16191     -2.23431  
C -1.0007     0.190323  1.60232  -0.0823937   0.461575    -0.606238 
C -0.721903  -0.014599  2.98292  -0.0874221  -0.167506     1.36501  
C -1.31561   -1.05494   3.6807   -0.614867   -0.620724    -0.340547 
C -0.963831  -1.37845   4.96712  -0.213419   -0.564501     0.0250983
C -0.0505003 -0.55121   5.58602   0.0846626  -0.283702     0.411123 
N  0.312059  -0.851516  6.93608   0.117017    1.35157      2.32894  
O  1.34406   -1.45766   7.16332  -0.716318    0.0256711   -0.326172 
O -0.378957  -0.310477  7.82416   0.868041   -1.13646     -1.49571  
C  0.527421   0.560922  4.98865  -0.698906   -0.62069     -0.929477 
C  0.18402    0.819625  3.66089   0.604674   -0.0122161    0.246129 
C -1.2412     1.34649  -1.18876   0.848794   -2.16776      0.132251 
C -1.85274    1.49579  -2.39719   0.44129    -0.121667    -1.02046  
H -4.28559   -0.292805 -5.05548  -0.134849    0.188442    -0.312407 
H -3.13174   -1.24649  -4.19656  -0.0430312  -0.396543     0.150751 
H -2.94152   -1.07468  -5.93132   0.228856    0.581562     0.0896929
H -2.12204    1.21863  -6.59938  -0.00804576  0.069764     0.436381 
H -2.98941    2.30863  -5.50969  -1.51301     1.39782     -0.512593 
H -1.32149    2.19952  -5.36146   1.12308     0.200008     0.316183 
H -0.614663  -1.23614  -3.9938   -0.510813   -0.00215244  -0.201579 
H  0.229743  -1.65469  -1.78738   0.183023   -0.734797     0.15141  
H -0.977802  -1.72609   0.743578 -0.24425    -0.7098      -0.334807 
H -0.972705   1.26199   1.45274   0.0484555   0.000704153 -0.800994 
H -2.09543   -1.60756   3.16308   0.241187   -0.117639     0.121307 
H -1.34749   -2.29713   5.43922   0.160923    0.766994    -0.111723 
H  1.23268    1.12595   5.55357   0.249111    0.405347     0.0115162
H  0.733014   1.60692   3.13617  -0.459074   -0.213452     0.131872 
H -1.22826    2.10932  -0.460253 -0.439476    0.550463     0.586082 
H -2.43874    2.36399  -2.52329  -0.444768    0.855797    -0.46129  
36
Energy=-231.291204401 Properties=species:S:1:pos:R:3:forces:R:3
C -1.61631   2.76292    4.41966   -0.517077   0.746741   1.33443  
N -2.5301    3.16205    3.3859     0.74627    0.32069   -0.249719 
C -3.5356    4.17911    3.61471    1.77989    0.115874  -0.122537 
C -2.58635   2.31917    2.31073   -0.152513  -1.26646   -1.0101   
C -2.75954   0.937853   2.53846   -0.593181   0.0810801 -0.125996 
C -2.59558   0.0275202  1.52806   -0.104549   1.50665   -1.12503  
C -2.30328   0.472693   0.205683   2.91099   -2.15901    1.24582  
C -1.44501  -0.810713  -0.349817  -2.01002    3.63613   -1.80486  
C -0.278193 -0.835371  -1.02197   -0.0813589  1.54674    0.746983 
C  0.191846 -1.74613   -2.00926    0.444889  -0.879     -0.484884 
C -0.122095 -3.09472   -1.94262   -0.517003  -0.559343   0.553627 
C  0.188923 -3.97705   -2.94663   -0.377223  -0.581916   0.274107 
C  0.927716 -3.48108   -4.00006    0.823409  -0.0463667 -1.01679  
N  1.36347  -4.34744   -5.04908   -0.935811  -0.439236  -1.75851  
O  1.51239  -5.52099   -4.75809    0.258951   0.156238  -0.118565 
O  1.42081  -3.91509   -6.21899    0.252567  -0.351925   2.00066  
C  1.35629  -2.1645    -4.10307   -0.932137   0.371178   1.33584  
C  0.969067 -1.28878   -3.08769    0.0180463  0.181582  -0.799714 
C -2.34459   1.86616   -0.0718525  0.558649  -2.64276    0.380245 
C -2.41306   2.7343     0.976116  -0.595618  -0.133859   0.921574 
H -2.06096   2.00863    5.07156    0.0866473 -0.406961   0.108134 
H -1.56378   3.66061    5.02224    0.425528   0.281366   0.536523 
H -0.575208  2.47016    4.19721   -0.762912   0.0997653 -0.714014 
H -3.112     5.1988     3.58507   -0.094696  -0.251127   0.0364852
H -4.24423   4.05038    2.85908   -1.07592    0.122435  -1.36351  
H -4.05268   4.03038    4.52603   -0.325912  -0.151883   1.26166  
H -3.13817   0.545187   3.47161    0.367221   0.335092   0.291389 
H -2.73532  -1.01017    1.68973    0.0884517 -0.666389   0.255091 
H -2.24241  -1.45091   -0.605359  -0.219833  -1.48893   -0.0412705
H  0.475321 -0.0619755 -0.946473  -0.409005   0.694642   0.468024 
H -0.623067 -3.43529   -1.04012   -0.116092  -0.0393754 -0.299098 
H -0.202062 -5.00703   -2.92907    0.558942   0.587653  -0.0707867
H  1.91245  -1.88262   -4.96737    0.254981   0.288493  -0.207938 
H  1.18089  -0.224299  -3.22392    0.0338963 -0.408559   0.330938 
H -2.31704   2.18841   -1.07594    0.380654   0.367757  -0.77672  
H -2.29617   3.75752    0.747169  -0.169121   1.033      0.008511 
36
Energy=-231.575419802 Properties=species:S:1:pos:R:3:forces:R:3
C -6.15414     0.670301   1.49454   -0.562557   0.799666   0.0574095
N -5.9545     -0.167401   0.346668  -0.91889    0.0294186  0.304778 
C -7.07657    -0.89069   -0.215253   0.690848   1.17734   -0.504017 
C -4.66153    -0.50696    0.0593706  1.46619   -0.400011   0.101736 
C -3.83154    -0.966313   1.10341   -0.115164  -0.543168  -0.227048 
C -2.47996    -1.1017     0.926187  -0.500094   0.213233  -1.84605  
C -1.89588    -0.834507  -0.346514   0.491907   1.86947    2.41271  
C -0.403969   -0.539161   0.0348302 -1.40657   -0.210926  -3.31785  
C  0.368796    0.563838   0.0447417 -1.64984    0.0709695 -0.207705 
C  1.7842      0.643057  -0.0699046  0.920684   0.424761   0.600273 
C  2.598      -0.478808  -0.0411262 -0.221098  -0.888647   0.153676 
C  3.95103    -0.416941  -0.261905   0.192852  -0.657909  -0.0371468
C  4.49618     0.84003   -0.417979   0.685804   0.94593   -0.151349 
N  5.9047      1.01608   -0.583056   1.49957   -0.577329  -1.77688  
O  6.6151      0.414824   0.203016  -0.0616322  0.351109  -0.0544919
O  6.34189     1.61597   -1.587     -1.04438   -0.541932   1.87165  
C  3.76568     2.01993   -0.37478   -1.28193   -0.922301  -0.035853 
C  2.38504     1.90679   -0.204885   0.480461   0.478268  -0.590987 
C -2.7521     -0.584931  -1.45336    1.94738   -0.150618   2.10922  
C -4.0748     -0.363092  -1.21287   -0.740257  -0.416795   0.840097 
H -7.22554     0.795188   1.66223    0.0410898 -0.202887   0.137821 
H -5.80354     1.64336    1.17525    0.260006   0.699272   0.249565 
H -5.66583     0.460288   2.46229   -0.103059  -0.51958   -0.521834 
H -7.42918    -0.451515  -1.16544    0.082261  -0.0767691  0.255872 
H -6.73424    -1.8658    -0.362496   0.35535   -1.76532   -0.731275 
H -7.88176    -0.965662   0.467438  -0.829135   0.281129   0.719558 
H -4.22544    -1.33979    2.0381    -0.343881   0.429151   0.0345809
H -1.85265    -1.45695    1.70254    0.365846  -0.0555995  0.622635 
H -0.00788097 -1.48808   -0.196813   1.37586   -0.966098   0.543799 
H -0.0236874   1.57253    0.0561615 -0.741573  -0.144484   0.0886836
H  2.11471    -1.42691    0.180231   0.243972   0.0668879 -0.253533 
H  4.54313    -1.33898   -0.377247  -0.209494   0.723829   0.284455 
H  4.28531     2.93898   -0.520082  -0.0171764  0.454474   0.0166815
H  1.78259     2.81415   -0.306443   0.12156   -0.411641   0.300496 
H -2.34151    -0.574214  -2.425      0.311412   0.363733  -0.795421 
H -4.65376    -0.0392057 -2.03321   -0.786313   0.0733736 -0.654251 
36
Energy=-231.402464373 Properties=species:S:1:pos:R:3:forces:R:3
C -0.936046  -3.17023    4.35965  -0.557522  -0.107549    1.50389   
N -0.429109  -1.82757    4.40337   0.721408  -0.00820366 -0.569535  
C -0.0310577 -1.18809    5.64086  -0.16844    0.286601   -1.25084   
C -0.607505  -1.09479    3.26284  -0.454336   0.65358    -1.47868   
C -1.8951    -1.03165    2.69012   0.244863   0.652921   -0.00130717
C -2.08855   -0.510115   1.43829   1.70186    0.980573   -1.51181   
C -0.988815   0.0360367  0.713984  3.25214   -0.668024   -0.419228  
C -0.568096   0.281831  -0.73672  -5.24482    0.550382    0.728089  
C -1.63698    0.799303  -1.37199  -0.88691   -0.491729   -0.312041  
C -1.88962    1.18674   -2.72967   1.60243   -0.596856   -1.84929   
C -2.42944    2.42118   -3.0559   -0.541436   0.362678    0.8012    
C -2.41191    2.92181   -4.33354  -0.338737   0.543228    0.0039612 
C -1.91668    2.09185   -5.31712   0.357255  -0.532327   -0.962692  
N -1.91919    2.49252   -6.68886   1.24661    1.72764    -1.1817    
O -2.96794    2.94533   -7.11214   0.187812  -0.310817   -0.0699109 
O -0.847578   2.5227    -7.32888  -1.75712   -0.628192    1.17488   
C -1.43624    0.809327  -5.08912  -0.265278   0.305993    1.39266   
C -1.42015    0.362347  -3.76709   0.738266   0.073333   -0.726455  
C  0.263521   0.173072   1.37229  -1.98519   -0.84785     0.838239  
C  0.435316  -0.445205   2.57429  -0.354989  -0.114597    0.916547  
H -1.96424   -3.21212    3.9954    0.0570839 -0.0167706  -0.299287  
H -0.99981   -3.41426    5.41231  -0.114388  -0.718307    0.410325  
H -0.357306  -3.98012    3.88192   0.228355   0.811146   -0.1713    
H -0.107854  -0.0870625  5.59713  -0.0334004 -0.605791   -0.222294  
H -0.683209  -1.57663    6.35741  -1.21965   -0.211409    1.58152   
H  0.941166  -1.46919    5.95035   1.39356   -0.152462    0.151341  
H -2.79059   -1.27635    3.24377   0.22437   -0.384025    0.107584  
H -3.05436   -0.449336   1.00704  -0.689735  -0.189255   -0.330378  
H  0.320823   0.0486959 -1.25292   0.801656   0.0143361   0.382443  
H -2.62823    0.846536  -0.939773  0.260861   0.216575    1.19166   
H -2.88781    2.98294   -2.2461    0.289694   0.173414   -0.13977   
H -2.71511    3.96229   -4.53232   0.0353193 -0.801471   -0.0572181 
H -1.06391    0.256355  -5.92061   0.143142  -0.401314   -0.176121  
H -0.91967   -0.587073  -3.55573  -0.434767   0.331579    0.0869075 
H  1.02289    0.743129   0.912735  0.744393   0.143197   -0.314964  
H  1.41477   -0.446504   2.96638   0.815646  -0.0402285   0.773566  
36
Energy=-233.91348982 Properties=species:S:1:pos:R:3:forces:R:3
C  5.43925  -3.6237     1.19252   -0.490273   0.273251  -0.62639   
N  4.94329  -2.46678    1.89959    0.368131  -0.252704  -0.115065  
C  5.22119  -2.3936     3.30615    0.282263   0.0802266  0.0384772 
C  3.98215  -1.68072    1.36691   -0.444364   1.00367   -0.51329   
C  3.09995  -2.14603    0.380402   0.223323   0.258664   0.462761  
C  2.1084   -1.36452   -0.142667  -0.227917  -0.0766788 -0.587728  
C  1.95812  -0.0416825  0.257536  -0.228341   0.100292   0.112894  
C  0.909752  0.84777   -0.175922   0.203168   0.0904862  0.102783  
C -0.10283   0.550857  -1.0112    -0.324746  -0.537147   0.14168   
C -1.19614   1.41671   -1.3838     0.14637    0.663156   0.147068  
C -1.23396   2.80697   -1.07028   -0.292022  -0.759656  -0.137396  
C -2.29907   3.5753    -1.50249    0.894436   0.532382   0.174597  
C -3.30937   3.01674   -2.27164   -0.101817  -0.0691288 -0.0714271 
N -4.37431   3.84542   -2.75712    0.521257   0.184079   0.528561  
O -4.23091   5.04733   -2.57676   -0.48874   -0.309838  -0.340056  
O -5.33127   3.30347   -3.27373    0.0218316  0.287255  -0.0691732 
C -3.3033    1.6573    -2.56026   -0.434962  -0.0854058  0.00193707
C -2.26824   0.872025  -2.10646   -0.0994107  0.397948  -0.0771985 
C  2.88367   0.432259   1.19629   -0.594915   1.27788   -0.317855  
C  3.89084  -0.307248   1.7125     0.327194  -0.961851   0.324002  
H  6.50816  -3.67084    1.26036    0.718009   0.0645554  0.275551  
H  5.21129  -3.51412    0.116126   0.0476519 -0.109867   0.541491  
H  5.04511  -4.57239    1.55508   -0.243811  -0.0875469  0.0988958 
H  6.29783  -2.20468    3.47336   -0.423988  -0.0783908  0.141136  
H  4.60545  -1.63219    3.80114    0.327359  -0.0905526 -0.274851  
H  4.92583  -3.3501     3.72485    0.220767  -0.316757   0.435978  
H  3.18679  -3.16041    0.0937105 -0.110219  -0.722056  -0.341436  
H  1.47044  -1.77793   -0.917027   0.0217766  0.0144126  0.195844  
H  0.979302  1.83717    0.268788  -0.0640348 -0.0693551 -0.166492  
H -0.184623 -0.487933  -1.36067    0.0209176  0.549575  -0.0135692 
H -0.44215   3.22803   -0.457842  -0.252307   0.0240917 -0.278928  
H -2.3001    4.65257   -1.31738   -0.133705  -0.419891   0.0348809 
H -4.16521   1.28285   -3.11358    0.410173  -0.143056   0.10886   
H -2.27336  -0.176011  -2.30995    0.0199825 -0.416911  -0.136658  
H  2.77759   1.48941    1.44263    0.244157  -0.216495   0.17977   
H  4.61018   0.136435   2.38581   -0.0631963 -0.0786286  0.0203473 
36
Energy=-233.547858784 Properties=species:S:1:pos:R:3:forces:R:3
C -2.83389   -0.143093  -4.09484  -0.536464   -0.558893   -0.426689  
N -2.05125   -1.19163   -3.48289  -0.40901     0.807121   -0.429154  
C -2.58241   -2.52591   -3.48444   0.164869   -0.23937    -0.341579  
C -1.04903   -0.87473   -2.63403   1.2934      0.0506512   0.440863  
C -1.0211     0.340408  -1.93357  -0.024699   -0.558017   -0.274332  
C -0.0245358  0.65521   -1.05306   0.078986    0.518819    0.115443  
C  1.04171   -0.212047  -0.844192 -0.526073    0.151054    0.554372  
C  2.04338    0.0160883  0.171494  0.587624   -0.25511    -0.515324  
C  2.02893    0.843243   1.23299  -0.623389   -0.0904519  -0.333425  
C  3.08738    0.998977   2.20293   0.706288   -0.155995    0.101122  
C  4.46626    0.749806   1.93995  -1.0007     -0.060485    0.279207  
C  5.3992     0.952265   2.94005   0.414179    0.263013   -0.742449  
C  5.01277    1.43356    4.18235  -0.00738948 -0.0487742  -0.508154  
N  6.02318    1.68007    5.17003  -0.319535   -0.0730623   0.677048  
O  5.90805    1.03378    6.20286   0.314222    0.491026   -0.376813  
O  6.86804    2.52168    4.9371   -0.114709   -0.466421    0.0570239 
C  3.66974    1.65246    4.46476   0.330172   -0.171202    0.631372  
C  2.72524    1.42116    3.49093   0.457431    0.107594   -0.110249  
C  1.0372    -1.39431   -1.59569   1.585       0.0154456   0.639431  
C  0.0806456 -1.72218   -2.49305  -1.10173     0.0622957  -0.262467  
H -3.70507    0.0365569 -3.49638  -0.833409    0.366768    0.452912  
H -3.20883   -0.508413  -5.06878   0.351527    0.192211    0.205326  
H -2.32765    0.811648  -4.23266   0.3453     -0.393625   -0.00737963
H -2.5398    -2.9727    -2.47382  -0.0911142   0.163005   -0.503276  
H -3.60098   -2.565     -3.8905    0.200406    0.185186    0.350175  
H -1.95216   -3.0737    -4.17737   0.0263345  -0.775236   -0.0313834 
H -1.84452    0.991651  -2.06226  -0.526109    0.623162   -0.0128952 
H -0.0508645  1.61977   -0.556621 -0.0228384  -0.178908    0.0359989 
H  2.91074   -0.609821  -0.022001  0.165175    0.089799    0.331425  
H  1.09572    1.38495    1.44176   0.49158    -0.164175   -0.0196908 
H  4.75271    0.362481   0.96667   0.0211957   0.200846    0.253084  
H  6.46258    0.821998   2.72316  -0.379844   -0.0747646   0.134607  
H  3.44132    1.96796    5.48336  -0.254444   -0.0319769  -0.391325  
H  1.6916     1.56914    3.71344  -0.396522    0.126091    0.0852743 
H  1.91713   -2.02322   -1.45534  -0.264409   -0.127047   -0.170151  
H  0.168303  -2.62036   -3.08739  -0.101303    0.00943105  0.112055  
36
Energy=-232.365021603 Properties=species:S:1:pos:R:3:forces:R:3
C -3.00256    0.607448  -4.17392   0.515466   0.708637    0.368919 
N -2.09991   -0.356398  -3.59032  -1.01809    0.346109   -0.756135 
C -2.46025   -1.73668   -3.75397   0.268548  -0.215029   -0.0193826
C -1.1978     0.0102606 -2.65373   1.17609    0.239549    0.510871 
C -1.36353    1.16104   -1.86874   0.270904  -0.550294   -0.52204  
C -0.468666   1.52246   -0.901195  0.712994   0.664052    0.815957 
C  0.682753   0.775238  -0.680865  0.556649  -3.6522      2.03613  
C  1.47719    0.523958   0.641907 -0.255719   3.34678    -1.59896  
C  2.28221   -0.383113   1.22529  -1.69893   -0.104817   -1.4971   
C  3.23521   -0.117527   2.28204   0.429057   0.458099    1.1094   
C  2.96963    0.457671   3.55922   0.123733  -0.286269   -1.26527  
C  4.00633    0.635368   4.45657  -0.503419   0.0260863   0.462609 
C  5.29313    0.222911   4.14301  -0.3428     0.398662   -0.241236 
N  6.33907    0.389121   5.11022   0.179373  -0.571329    0.26501  
O  6.92444   -0.643444   5.40825   0.0588299  0.710614   -0.0522561
O  6.54437    1.49331    5.57389  -0.0967227 -0.464457   -0.114582 
C  5.5747    -0.311398   2.89135   0.555027   0.0953807   0.360117 
C  4.56001   -0.461424   1.97385  -0.167733  -0.0192509   0.505375 
C  0.87065   -0.336189  -1.5127    1.01072   -0.115386    0.0144892
C  0.0180489 -0.70442   -2.49516  -0.956754   0.00558323 -0.668596 
H -3.11899    0.418397  -5.22278  -0.0375423 -0.353976   -0.663588 
H -2.55408    1.61531   -4.09851  -0.272332  -0.425729    0.0443081
H -3.99711    0.615525  -3.72939  -0.121431  -0.00836782  0.255952 
H -3.54652   -1.85126   -3.92625   0.585506   0.0438831   0.065928 
H -1.88143   -2.20115   -4.56213  -0.301852  -0.00639597 -0.17567  
H -2.15928   -2.2297    -2.83539  -0.245836  -0.423611    0.152009 
H -2.25237    1.71721   -2.00775  -0.559763   0.572499    0.0501603
H -0.644669   2.43483   -0.340721 -0.08492   -0.181875    0.168409 
H  1.54215    1.57238    0.921397  0.420457   0.0245287   1.38028  
H  2.24684   -1.41314    0.843598  0.244835   0.337408    0.169828 
H  1.95981    0.786248   3.78648   0.242872  -0.16862     0.0282815
H  3.79571    1.01808    5.45855   0.120986   0.0150272  -0.40882  
H  6.62115   -0.550281   2.69864  -0.405632  -0.100043   -0.232354 
H  4.77913   -0.852435   1.00488   0.0880015 -0.1861     -0.369258 
H  1.81198   -0.864412  -1.35659  -0.353651  -0.135607   -0.215528 
H  0.252415  -1.53605   -3.1441   -0.136912  -0.0235465   0.0367444
36
Energy=-232.335221176 Properties=species:S:1:pos:R:3:forces:R:3
C -4.26583  -0.731092  2.05493  -0.493666  -0.484138  -0.00451272
N -3.11896  -1.50565   1.64187  -0.831266   0.692646   0.525183  
C -2.95374  -2.81717   2.20322  -0.130611  -0.292853  -0.303451  
C -2.06736  -0.890115  1.05818   0.953915   0.286659  -1.05367   
C -1.80141   0.473946  1.24946  -0.137268  -0.714456  -0.354289  
C -0.72409   1.09618   0.683993  0.47767    0.77365   -0.471898  
C  0.142409  0.400946 -0.151758  2.64837   -1.95302    1.95054   
C  1.64171   0.719696 -0.334466 -2.13566    1.58285   -1.74561   
C  2.88208   0.204993 -0.246473 -1.51534   -1.4112     0.181675  
C  4.08362   0.647413 -0.9153    0.131242   1.21821   -0.448906  
C  4.05102   1.58496  -1.98885   0.168671  -0.712104   0.674059  
C  5.23742   2.0398   -2.53396  -0.421522   0.535067  -0.254781  
C  6.45766   1.62504  -2.02086  -0.461949  -0.388957  -0.133118  
N  7.67145   2.14226  -2.58319   0.366483   0.582491   0.243093  
O  8.28491   2.90935  -1.85318  -0.0100091 -0.498522  -0.574089  
O  7.9814    1.82011  -3.71302  -0.116771   0.195666   0.477859  
C  6.50725   0.688626 -0.995148  0.569096   0.090202  -0.318976  
C  5.33487   0.199142 -0.466136 -0.248171   0.226447  -0.23788   
C -0.167739 -0.944763 -0.387128  0.935348  -0.0100503 -0.938215  
C -1.23957  -1.58157   0.135762 -0.944861  -0.0373006  0.645606  
H -4.42465  -0.877079  3.1051   -0.155598   0.0668956  0.860988  
H -5.16796  -1.13136   1.55638   0.229222   0.2224    -0.0670749 
H -4.19662   0.341845  1.87937   0.0263437 -0.358159  -0.27551   
H -2.01898  -2.88711   2.78984  -0.421731  -0.0685211 -0.180324  
H -3.82048  -3.11884   2.8046    0.313402   0.303723  -0.0339287 
H -2.92481  -3.48303   1.34694   0.263658  -0.658907   0.068653  
H -2.43696   1.00254   1.90927  -0.235848   0.626213   0.415524  
H -0.584333  2.1585    0.855621  0.184524  -0.130038   0.173031  
H  1.46257   1.61693  -0.92133   1.22847    0.744199  -0.0786804 
H  2.99779  -0.753723  0.278293 -0.0182639  0.390469   0.0407224 
H  3.08875   1.89195  -2.38777   0.325126   0.0396597  0.112129  
H  5.21668   2.80477  -3.31445   0.0207355 -0.395872   0.148821  
H  7.50352   0.365014 -0.691883 -0.449367  -0.0672014  0.213039  
H  5.37204  -0.535607  0.307541  0.0259624 -0.257481   0.357642  
H  0.494463 -1.44478  -1.09492  -0.171766  -0.179642   0.273768  
H -1.45836  -2.60438  -0.135579  0.0314223  0.0409658  0.112576  
36
Energy=-232.550161199 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8999   -0.687046 -1.06061    0.58736    0.998299   -0.464904  
N  5.72474  -0.336487 -1.82413    0.855546   0.0680147   0.149645  
C  5.89419   0.477205 -2.99523   -0.0127983 -0.354356   -0.418829  
C  4.49307  -0.468291 -1.28464   -1.43132   -0.586394    0.422018  
C  4.27935  -0.442286  0.101586   0.137836  -0.221663   -0.842878  
C  3.03312  -0.54766   0.652372  -0.39841   -0.215292    0.45455   
C  1.91276  -0.730494 -0.150127   0.325055   2.7919     -0.203487  
C  0.555279 -0.391508  0.378009  -0.759081  -1.51892     0.00649025
C -0.232574  0.655725  0.684214   2.73697   -0.255168   -0.0445439 
C -1.57363   0.621923  1.24543   -1.3347    -0.356542    0.238569  
C -2.00446   0.690138  2.60274    0.740104  -0.197263   -1.21579   
C -3.35665   0.678998  2.89093    0.373544   0.514911    0.569996  
C -4.29771   0.643303  1.87239    0.353617  -0.00710544  0.406058  
N -5.68911   0.679253  2.21891   -0.125389   0.0131441  -0.77381   
O -6.44267   0.248591  1.35615   -0.107413   0.227422    0.680636  
O -6.01541   1.15887   3.28655    0.0121681 -0.312015   -0.314756  
C -3.89463   0.545838  0.545952  -0.686891  -0.245413   -0.0209919 
C -2.55198   0.519504  0.245087  -0.362006   0.0927912   0.533592  
C  2.14403  -0.818724 -1.52898   -1.86364   -0.422255    0.347868  
C  3.36628  -0.744727 -2.10204    1.2851     0.202427    0.129536  
H  6.79671  -0.326986 -0.0560726  0.172511   0.136745    0.674316  
H  7.75652  -0.135769 -1.49061   -0.215084  -0.457011    0.108671  
H  7.13843  -1.74861  -1.00601   -0.263894  -0.106004   -0.355119  
H  4.96273   1.02454  -3.23103    0.577937  -0.257693    0.131305  
H  6.7444    1.1651   -2.90666   -0.302388   0.0784459   0.189037  
H  6.14367  -0.222312 -3.78635   -0.0240975  0.151052   -0.80548   
H  5.12201  -0.27138   0.717544   0.374636   0.0354724   0.685056  
H  2.93674  -0.539283  1.73319   -0.0906387  0.213104   -0.11516   
H  0.168493 -1.40502   0.446619  -1.11273   -0.00554077  0.63922   
H  0.171007  1.66289   0.509131  -0.11289   -0.265763    0.217217  
H -1.2566    0.70611   3.39      -0.211651   0.0737821  -0.147865  
H -3.69091   0.793822  3.92527    0.0761295 -0.203812   -0.376611  
H -4.69388   0.456606 -0.190582   0.421856   0.0878968   0.0004182 
H -2.2415    0.423728 -0.771892   0.115646   0.0218813  -0.391402  
H  1.25404  -1.02412  -2.12499    0.245813   0.182245   -0.153226  
H  3.48399  -0.883678 -3.16716    0.0231964  0.0986744   0.0606501 
36
Energy=-232.376357055 Properties=species:S:1:pos:R:3:forces:R:3
C -3.22394  -3.57981    -1.54815     0.806073   -0.0797221 -1.01242  
N -2.85979  -2.18249    -1.57929    -0.689613   -0.286295  -0.107767 
C -3.47108  -1.36414    -2.5886     -0.431058    0.133727   0.233187 
C -1.76165  -1.7248     -0.938936    0.891525    0.565134   1.03642  
C -0.668191 -2.55401    -0.647834   -0.75747     0.447929   0.019489 
C  0.456513 -2.09086    -0.0248757   0.785834    0.012534   0.676673 
C  0.546944 -0.767244    0.39048     0.808149    1.92618   -2.84705  
C  1.87492  -0.00962182  0.517669   -0.45323    -0.899459   2.21402  
C  2.61537   0.99061     0.00537688 -1.64797    -1.57803   -1.45247  
C  3.85179   1.56013     0.523621    0.830018    0.352763   0.892751 
C  5.19764   1.43797     0.0693804  -1.4337     -0.153278   0.238128 
C  6.20065   2.14164     0.709995    0.263137   -0.126073  -0.664641 
C  5.90568   2.99551     1.7627      0.103216   -0.514069  -0.105332 
N  6.96833   3.73615     2.37872    -0.346264    0.56309   -0.0701425
O  6.65249   4.85596     2.75812     0.497393   -0.446131   0.134352 
O  8.07414   3.23734     2.44741    -0.364327    0.22929   -0.0221428
C  4.60389   3.10275     2.23731     0.416213    0.354303   0.464166 
C  3.5999    2.38101     1.63314     0.652498    0.0908525 -0.0506829
C -0.575264  0.0366833   0.151998    0.755993    0.922111   0.808308 
C -1.71155  -0.398004   -0.437626   -0.66194    -0.872402  -0.480236 
H -2.79911  -4.06194    -0.689985    0.126794   -0.045209   0.609945 
H -2.75764  -4.064      -2.42606    -0.401691   -0.239875  -0.0187195
H -4.29402  -3.784      -1.5433     -0.034763    0.473872  -0.14436  
H -3.02051  -0.354329   -2.59535    -0.290186   -0.668278  -0.117298 
H -3.42674  -1.82265    -3.58445     0.297157    0.0574912  0.0458075
H -4.52032  -1.31868    -2.31569    -0.483774    0.466248  -0.223133 
H -0.71554  -3.55407    -0.988879    0.151226   -0.785605  -0.130878 
H  1.26041  -2.78771     0.188833    0.0805651   0.154377  -0.216279 
H  2.11398  -0.421658    1.49471     1.48381     0.233719   0.260475 
H  2.27917   1.43804    -0.940502    0.179678   -0.196361   0.153814 
H  5.41525   0.757222   -0.748279   -0.00419742  0.251045   0.122816 
H  7.22296   2.09859     0.325507   -0.329826   -0.0979811  0.273273 
H  4.46463   3.74378     3.10849    -0.261389   -0.181844  -0.301301 
H  2.60325   2.44679     2.01019    -0.375216    0.0485503  0.126952 
H -0.496989  1.05117     0.544658   -0.203485   -0.0675132 -0.298555 
H -2.56583   0.256418   -0.535528    0.0408314  -0.0450839 -0.0471683
36
Energy=-232.734969606 Properties=species:S:1:pos:R:3:forces:R:3
C -3.66009  -0.000569137 -3.25858    0.953383  -0.502895   -0.382679 
N -2.96696   0.95455     -2.42657   -0.499628   0.304341   -1.0055   
C -3.12904   2.34083     -2.76453   -0.31907    0.280103    0.371441 
C -1.94627   0.58726     -1.62114    0.784145  -0.530677    1.10613  
C -1.1828   -0.564558    -1.86283   -0.534258   0.595028    0.268958 
C -0.132016 -0.926646    -1.06766    0.289373  -0.388606    0.163959 
C  0.201819 -0.179058     0.0558674  1.07082    0.941057   -2.02641  
C  1.5337   -0.353655     0.674739  -0.111267  -0.318235    1.59404  
C  2.83598  -0.263305     0.347526  -1.71983   -0.550222   -1.75697  
C  4.00012  -0.610965     1.15131    0.653266   0.0608599   1.10011  
C  4.9142   -1.70023      1.04871   -1.12314    0.871803   -0.116753 
C  5.99304  -1.7693       1.91063    0.180744  -0.348803   -0.758121 
C  6.21758  -0.769766     2.84593   -0.100252  -0.455283   -0.264466 
N  7.37307  -0.86218      3.69072   -0.197857   0.756461    0.104949 
O  7.43357  -0.00961182   4.56659    0.471366  -0.609853   -0.0871049
O  8.20274  -1.71975      3.46143   -0.233948   0.262797    0.259149 
C  5.31978   0.28263      2.97943    0.305983   0.0353234   0.61631  
C  4.22136   0.346335     2.15279    0.574962  -0.387983    0.184201 
C -0.606118  0.933472     0.324267   1.22408   -0.325874    1.56736  
C -1.66756   1.30242     -0.427372  -0.695361  -0.148177   -1.09217  
H -4.37209  -0.560937    -2.6855    -0.553671  -0.255412    0.526675 
H -2.92215  -0.738177    -3.62461   -0.541008   0.268598   -0.346104 
H -4.19025   0.43671     -4.10388    0.276395   0.235319    0.130714 
H -2.29416   2.94282     -2.36034   -0.486929  -0.284897   -0.30899  
H -3.2418    2.49763     -3.84462    0.331789  -0.092466    0.120305 
H -4.07103   2.63007     -2.31019   -0.257243   0.749782    0.130846 
H -1.40956  -1.12105     -2.73322    0.0693736 -0.628123   -0.473127 
H  0.407289 -1.83978     -1.29755    0.120277   0.211584   -0.0283832
H  1.24168  -0.612463     1.68927    0.894917  -0.318729    0.601306 
H  3.08204   0.0931076   -0.66259   -0.0791389 -0.332752    0.172841 
H  4.7195   -2.48113      0.31958    0.140746   0.193239    0.123293 
H  6.72918  -2.56883      1.79388   -0.337086   0.220612    0.185603 
H  5.5312    0.991848     3.78042   -0.25036   -0.0170444  -0.358789 
H  3.52017   1.14305      2.26844   -0.226701   0.326313    0.010479 
H -0.357185  1.46203      1.24523   -0.148882   0.186569   -0.239892 
H -2.28923   2.13495     -0.130609   0.0740009 -0.00375836 -0.0932189
36
Energy=-233.176383615 Properties=species:S:1:pos:R:3:forces:R:3
C  6.60836   1.65133   0.810179   0.768164  -0.209196   -0.100815 
N  6.07122   0.398046  0.333646   0.631859   0.680593    0.765475 
C  6.9395   -0.457745 -0.425412   0.0346055 -0.230639    0.273715 
C  4.73353   0.213114  0.290788  -1.20066   -0.714877    0.273291 
C  3.83429   1.287     0.21263    0.402337  -0.564006   -0.086098 
C  2.48167   1.10563   0.141447  -0.608971   0.280508    0.257652 
C  1.9306   -0.169858  0.187132   0.145546  -0.232268   -0.0854976
C  0.534927 -0.51757   0.0795344 -1.03069    0.247292   -0.0935566
C -0.481914  0.362603  0.0295329  0.275115   1.87497    -0.43798  
C -1.93323   0.274672 -0.123794  -0.392828  -1.52495    -0.529154 
C -2.70691   0.852214 -1.17281    0.826309  -0.160188    1.09953  
C -4.02662   0.473459 -1.3355     0.0957251  0.179718   -0.585466 
C -4.59294  -0.491332 -0.515287   0.636744   0.221819   -0.148416 
N -5.94675  -0.897797 -0.758197  -0.693986  -0.0791946   0.509965 
O -6.79762  -0.29645  -0.11626    0.344401  -0.495289   -0.602445 
O -6.1414   -1.81654  -1.52917   -0.0310558  0.479594    0.265108 
C -3.8621   -1.04176   0.530806  -0.884727  -0.00846052  0.141282 
C -2.55814  -0.648437  0.728071  -0.333526   0.103342   -0.408219 
C  2.83319  -1.23177   0.329164  -1.18582   -0.717839    0.16596  
C  4.1733   -1.08355   0.428627   0.8461     0.641677   -0.31335  
H  6.87212   2.26003  -0.032023   0.235842   0.734617   -0.646404 
H  7.55596   1.44889   1.34279   -0.408766   0.00866256  0.0374483
H  5.94933   2.24009   1.44725   -0.0649477 -0.504487    0.0486761
H  6.83115  -0.282784 -1.51189    0.184866  -0.097238    0.331289 
H  7.98577  -0.354286 -0.111511  -0.284635   0.218556   -0.163098 
H  6.63631  -1.46603  -0.162973   0.176491  -0.339747   -0.437108 
H  4.24643   2.25873   0.144967   0.117119   0.793368   -0.0593198
H  1.83845   1.97867   0.101663   0.0855968 -0.114463   -0.131577 
H  0.340768 -1.58298  -0.013871  -0.131658   0.125152    0.132707 
H -0.228278  1.43198   0.0329054  0.368414  -0.252514    0.022752 
H -2.25388   1.61443  -1.79981   -0.124188  -0.273714    0.0141523
H -4.60347   0.867544 -2.17617    0.178235  -0.0265525   0.377163 
H -4.39808  -1.74434   1.16984    0.465957   0.101694   -0.0295894
H -2.00258  -1.05526   1.54395    0.242372  -0.219646    0.24448  
H  2.36644  -2.21289   0.424352   0.375173   0.0368909  -0.021838 
H  4.81036  -1.93931   0.600373  -0.0605074  0.036812   -0.0807124
36
Energy=-233.610225948 Properties=species:S:1:pos:R:3:forces:R:3
C  5.25841   -2.61541  -3.04659   0.582677   0.443415   -0.897584 
N  4.06499   -1.92536  -3.47835   0.501236  -0.557581   -0.190569 
C  3.9738    -1.49351  -4.84452  -0.0964603 -0.343783   -0.209314 
C  3.20388   -1.41701  -2.56976  -1.17394    0.00553678  0.761325 
C  3.60839   -1.06797  -1.27264  -0.321213  -0.0304477  -0.561963 
C  2.74855   -0.528013 -0.357953 -0.130526  -0.0182232   0.778608 
C  1.40637   -0.338997 -0.66695  -0.531545  -0.0415829  -0.362274 
C  0.366536   0.23659   0.153642  0.380968   0.416422    0.333754 
C  0.494414   0.478433  1.47134   0.831453   0.547559    0.310229 
C -0.406669   1.19797   2.34155  -0.924478   0.154056   -0.420148 
C -1.47222    1.99722   1.83325   0.573174  -0.321999    0.495625 
C -2.35865    2.59172   2.71211  -0.431391  -0.220926   -0.900424 
C -2.24625    2.38556   4.07928  -0.19573    0.13923    -0.383663 
N -3.21798    2.98473   4.94765   0.561924  -0.389861    0.442486 
O -2.8037     3.26743   6.06395  -0.55728    0.0904078  -0.229588 
O -4.35614    3.12261   4.54522   0.27211    0.18697     0.112497 
C -1.19579    1.6345    4.59295  -0.0112429  0.387884    0.451377 
C -0.284231   1.06589   3.73291  -0.257805   0.231953   -0.106485 
C  0.998912  -0.749495 -1.94288  -1.16672    0.244163    0.354686 
C  1.81871   -1.31057  -2.85987   1.02916   -0.0036475  -0.496449 
H  5.77009   -2.02168  -2.31512   0.528347   0.2555      0.51535  
H  5.94269   -2.68016  -3.91271  -0.280079  -0.275434    0.418593 
H  5.11272   -3.60746  -2.62066  -0.422055  -0.0178348  -0.163556 
H  3.15517   -2.03173  -5.3573    0.370101   0.348727   -0.0826263
H  3.84531   -0.4071   -4.92884  -0.26821   -0.175005    0.0944057
H  4.93307   -1.72718  -5.29466  -0.115067  -0.0851725  -0.464515 
H  4.63423   -1.17849  -1.03995   0.63113   -0.0147108   0.44772  
H  3.11935   -0.296873  0.635328 -0.0116946  0.111832   -0.163586 
H -0.532785   0.544084 -0.3738    0.0746242 -0.270818    0.141817 
H  1.45799    0.235555  1.94085  -0.523654  -0.192552   -0.105186 
H -1.54103    2.15914   0.76162  -0.0974038 -0.018962    0.32431  
H -3.21213    3.15323   2.32345   0.366206  -0.0524395   0.206572 
H -1.13952    1.57346   5.68032   0.181509  -0.215057   -0.35106  
H  0.534751   0.506161  4.12762   0.283094  -0.299564    0.162149 
H -0.0701986 -0.645614 -2.13185   0.255961  -0.127508   -0.272999 
H  1.42871   -1.66391  -3.80365   0.0928232  0.109452    0.0104867
36
Energy=-232.396431593 Properties=species:S:1:pos:R:3:forces:R:3
C -1.66325   -4.9839   -1.24684   -0.823684   1.09607   -0.120344  
N -0.857109  -4.38387  -0.209766  -0.590503  -1.77923    0.0138793 
C -1.07987   -4.87483   1.12131    0.428737  -0.0611433  0.176526  
C -0.208077  -3.2144   -0.400882   1.02433    0.878258  -0.186179  
C -0.62495   -2.27792  -1.3586     0.362763  -0.730534   0.413135  
C  0.0107547 -1.08158  -1.53796    0.417674   0.733928  -0.500069  
C  1.14046   -0.756864 -0.795672  -1.2991     1.07456    2.98131   
C  1.54204    0.686393 -0.492695   1.36831   -0.520397  -1.86178   
C  1.5866     1.62943   0.466406  -1.93441   -1.52437    0.348129  
C  2.17201    2.96626   0.437928   0.873795   0.440278  -0.463133  
C  1.61061    4.24879   0.707202   0.21267   -1.36317   -0.279382  
C  2.42633    5.36511   0.704218  -0.600187   0.13819    0.582614  
C  3.79041    5.24506   0.482486  -0.0071712 -0.213698  -0.0904249 
N  4.62625    6.40901   0.538378  -0.562954   0.239202   0.116248  
O  4.15319    7.36739   1.13453    0.598418  -0.192803  -0.32924   
O  5.7047     6.36853  -0.0198924 -0.162638   0.15291    0.277771  
C  4.34853    4.00673   0.188436   0.442506   0.358453  -0.309979  
C  3.54352    2.89114   0.152167   0.109715   0.740987  -0.00292226
C  1.58605   -1.72533   0.113196   1.14079    0.961364   0.103245  
C  0.995216  -2.92769   0.294881  -0.845716  -0.742842  -0.317398  
H -1.09495   -5.1116   -2.1469     0.558236  -0.0839285 -0.49827   
H -2.47132   -4.27301  -1.50033   -0.270423  -0.517118  -0.018169  
H -2.09411   -5.95111  -0.990582   0.163517   0.248843   0.358583  
H -1.89497   -4.32327   1.62547    0.217648  -0.294508  -0.0410884 
H -1.27268   -5.95497   1.12587   -0.155691   0.331193  -0.098732  
H -0.135887  -4.72717   1.63564   -0.149361   0.0244833  0.598219  
H -1.50217   -2.50297  -1.90497   -0.543593   0.0180819 -0.571799  
H -0.349852  -0.408265 -2.30876   -0.0774115  0.0970167  0.246783  
H  2.09766    0.820395 -1.41728    0.17708    1.47348   -0.255401  
H  1.08696    1.40773   1.41989   -0.106141   0.0588751 -0.300231  
H  0.539559   4.32906   0.867684   0.260089   0.0396096  0.049518  
H  2.01082    6.34021   0.971285   0.162311  -0.319973  -0.26753   
H  5.41534    4.00547  -0.0377924 -0.294184  -0.286501   0.109559  
H  3.96772    1.94284  -0.0940196  0.178491  -0.346186  -0.0172603 
H  2.50859   -1.46663   0.63424   -0.246482  -0.215716   0.163233  
H  1.42564   -3.65644   0.966676  -0.0274271  0.0863348 -0.00941665
36
Energy=-233.060305241 Properties=species:S:1:pos:R:3:forces:R:3
C -3.54115  -2.12629  -2.73804  -0.86156    0.923586    0.262974 
N -2.40222  -1.30312  -3.04108  -2.58503    0.851311   -0.663886 
C -2.06415  -1.14073  -4.41458   0.747787  -0.409453   -1.28361  
C -1.47052  -1.11588  -2.06959   2.19407    0.141061    0.979433 
C -1.58566  -0.125465 -1.06055   0.546298  -1.27958    -1.20923  
C -0.542971  0.111368 -0.211645  0.453728  -0.302599    0.096255 
C  0.691039 -0.549803 -0.294172  0.162186  -0.1483     -0.441745 
C  1.86642  -0.194874  0.4841   -0.19215    0.236378   -0.227858 
C  1.93712   0.729271  1.47011  -0.516125  -0.683201    0.452039 
C  3.12705   1.07235   2.21073   0.455677   0.276462   -0.316127 
C  4.33471   0.327996  2.0627   -1.73762    1.06303     0.232879 
C  5.44562   0.738836  2.68243   2.29257    1.08538     0.858021 
C  5.50563   1.96876   3.38263   0.163873  -0.589704   -0.15719  
N  6.73173   2.3802    3.99448   1.05488   -0.74683     0.90752  
O  7.591     1.49247   4.13793  -0.822698   0.948513   -0.395321 
O  6.88404   3.51306   4.44404  -0.610714  -0.717531   -0.695714 
C  4.34011   2.68754   3.54404   0.572677   1.19056     0.552565 
C  3.16885   2.24721   2.99566   0.0929568 -1.01501    -0.332074 
C  0.798247 -1.52995  -1.30337  -0.290891  -0.579389    0.0366035
C -0.255281 -1.86444  -2.13315  -0.805927   1.40051     0.730952 
H -3.23845  -3.16205  -2.77539  -0.212091  -0.624475    0.248077 
H -4.38857  -1.96868  -3.44453   0.682446  -0.00351592  0.311971 
H -3.90734  -1.81652  -1.7386    0.14847   -0.551676   -0.34556  
H -1.18294  -1.7605   -4.55404   0.348404  -0.283164   -0.883589 
H -2.85039  -1.46421  -5.15178   0.570543   0.249066    1.09482  
H -1.74162  -0.120627 -4.71089  -0.430323  -0.209189    0.524604 
H -2.41007   0.532581 -1.04627  -0.910869   0.231049    0.0742802
H -0.703399  0.862775  0.514254  0.125034   0.656948    0.633342 
H  2.78087  -0.651826  0.125601 -0.0674337 -0.0487501   0.0340594
H  1.00116   1.13838   1.84962   0.287695   0.213369   -0.181583 
H  4.35925  -0.540339  1.48396  -0.0923301 -1.07547    -0.630414 
H  6.40129   0.223937  2.60008  -0.286621  -0.139611   -0.0311746
H  4.41472   3.64553   4.0821   -0.230193  -0.547551   -0.191247 
H  2.29431   2.79579   3.2251   -0.793258   0.331871   -0.170738 
H  1.67213  -2.15535  -1.42053   0.309581   0.269062    0.252768 
H -0.19702  -2.66121  -2.84797   0.236954  -0.113146   -0.126093 
36
Energy=-229.409932993 Properties=species:S:1:pos:R:3:forces:R:3
C  5.34514    0.266727    4.26922  -0.593308   0.176363    0.845641  
N  4.62673    1.07893     3.32463   0.457507  -0.234079    0.554305  
C  4.27886    2.41235     3.68932  -0.158949   1.30975     0.400809  
C  3.89422    0.44709     2.37009  -1.93805   -0.674883   -1.46664   
C  4.45128   -0.0543777   1.1657   -1.14547    0.315875    1.69365   
C  3.63556   -0.537539    0.183304 -1.23899   -0.0190483  -0.886635  
C  2.23561   -0.536792    0.266315 -3.28226    4.52652     0.414597  
C  0.98353   -0.00638857 -0.815012  2.97384   -3.99455     0.245013  
C -0.348191   0.223687   -0.884591  1.63627   -1.48388     1.16232   
C -1.10341   -0.577034   -1.91635  -0.705415   2.70511    -0.330866  
C -2.2804    -1.35478    -1.70601   2.33196    1.42024     0.247257  
C -3.1068    -1.59466    -2.72899  -1.867     -0.120886   -2.3076    
C -2.9273    -0.992437   -3.99852   0.262928  -0.620712    0.200182  
N -3.8404    -1.25592    -5.06847  -1.67321   -0.935373   -0.00313595
O -4.99526   -1.54221    -4.70608   1.08941    0.384381   -0.376734  
O -3.49878   -1.29612    -6.2476    0.302814   0.495562    1.30231   
C -1.78488   -0.251647   -4.21587  -0.0593984  0.146561   -1.42151   
C -0.876715  -0.06188    -3.21303  -0.357127  -0.94124     0.356293  
C  1.6901    -0.0321826   1.46567   0.561407  -0.375737    1.53139   
C  2.47472    0.390976    2.52191   1.29295   -0.567998   -0.762027  
H  6.29987   -0.0256894   3.85836   0.421857  -0.0834606   0.133325  
H  4.77569   -0.647884    4.55434   0.249491   0.363759   -0.248651  
H  5.43707    0.876095    5.19071   0.410159  -0.491815   -0.428612  
H  5.13327    2.97501     3.32395   0.0381228  0.897344   -0.128308  
H  3.34342    2.85089     3.24334   0.845706  -0.834185    0.223775  
H  4.2479     2.62193     4.77907  -0.22923   -0.468034   -0.35127   
H  5.47719    0.0726828   0.95538   0.905008  -0.208368    0.100349  
H  4.12303   -0.894835   -0.68387   0.222541  -0.187926   -1.01791   
H  1.45205   -0.616075   -1.57811  -0.857494  -0.00351237 -1.30811   
H -0.789036   0.88067    -0.135288 -0.493229  -0.631464   -0.245238  
H -2.49937   -1.748      -0.764215 -0.132986  -0.418971    1.26952   
H -4.02659   -2.169      -2.63241   0.265759  -0.0388026   0.204924  
H -1.67373    0.215542   -5.20693   0.142018  -0.258069    0.538637  
H  0.0183857  0.44233    -3.46396   0.603118   0.613722    0.208294  
H  0.630045  -0.0455314   1.67692  -0.0895676  0.0393818  -0.458325  
H  2.06074    0.702258    3.46049  -0.19117    0.198426    0.108971  
36
Energy=-232.105573871 Properties=species:S:1:pos:R:3:forces:R:3
C -4.15058  -2.43055    1.00249    0.168174  -0.25202    -0.828244 
N -3.43778  -1.18243    0.957105   0.0138336 -0.0263388   1.10104  
C -4.16865   0.0353461  0.842779  -1.17958    0.45387    -0.222617 
C -2.13252  -1.19357    0.578829   2.3228     0.569058   -1.11752  
C -1.06706  -1.49372    1.46599   -1.22312    0.297569   -1.41771  
C  0.226839 -1.33476    1.06043   -0.176125   0.110264   -0.410905 
C  0.590086 -0.840894  -0.200873   0.115396   2.13206     2.18235  
C  1.96923  -0.203024  -0.260198  -0.874354  -1.18593    -2.00282  
C  2.83944   0.574051   0.425472  -1.23963   -1.57774     0.358    
C  4.17023   0.877155  -0.0460669  0.219698   0.679745   -0.274607 
C  4.65975   0.490878  -1.32887   -0.867373   0.522969    2.03335  
C  5.86456   0.908017  -1.73065    2.34983    1.45168    -1.03019  
C  6.62876   1.83505   -0.980195   0.0322357 -0.841255    0.309453 
N  7.91388   2.26814   -1.43819    0.938051   0.0232164  -1.90383  
O  7.94761   2.57484   -2.64309   -0.0829179 -0.250857    1.24682  
O  8.92606   2.24717   -0.742681  -1.52543    0.0903465  -0.0274179
C  6.17115   2.20231    0.267534   1.09387    0.800738    0.288036 
C  4.98351   1.72251    0.742677  -0.424711  -0.739344   -0.698281 
C -0.47592  -0.540767  -1.07507    0.337385  -0.460374   -0.470967 
C -1.79882  -0.762591  -0.741815   0.662567  -0.665333    1.66755  
H -4.71389  -2.50005    1.92101   -0.399942  -0.168938    0.149523 
H -3.4767   -3.31444    0.920626  -0.235858   0.826393    0.177605 
H -4.79137  -2.44279    0.0979615 -0.248617  -0.417124    0.463242 
H -5.19539  -0.311316   0.767045  -0.509285   0.444773    0.1838   
H -4.09062   0.736418   1.71952    0.213582  -0.762792   -0.538619 
H -4.00715   0.641773  -0.0729762  0.369812  -0.372955    0.368086 
H -1.25754  -1.69971    2.48293   -0.371096  -0.509801    0.731818 
H  0.965602 -1.57947    1.77571    0.859618   0.00476037  0.455804 
H  2.22908  -0.526014  -1.26105    0.90946    0.433401   -0.396959 
H  2.5798    0.845061   1.44849    0.146894   0.21296    -0.243798 
H  4.09242  -0.122674  -1.95436   -0.697421  -0.795063   -0.650966 
H  6.28996   0.65982   -2.70154   -0.224614  -0.183341    0.141652 
H  6.77697   2.93259    0.826557  -0.386397  -0.512097   -0.0783295
H  4.72767   1.9722     1.73796   -0.56913    0.221782    0.631293 
H -0.322355 -0.222027  -2.09651    0.46968    0.263487    0.0396064
H -2.60272  -0.606331  -1.43358    0.0126955  0.182228   -0.21524  
36
Energy=-232.932695305 Properties=species:S:1:pos:R:3:forces:R:3
C  6.31819   -1.47629    2.40231  -0.0198568  0.955138     0.678664 
N  4.94731   -1.89204    2.5226    1.21182    0.161404     0.552918 
C  4.70077   -3.20805    3.01155  -0.218039  -1.28021      0.603125 
C  4.01931   -1.29397    1.7301   -1.80562    0.24379     -1.60253  
C  3.3956    -0.0619008  2.05467   0.498044  -1.75214     -0.682902 
C  2.36188    0.403398   1.29384  -0.565906  -0.00556491  -0.882658 
C  1.82789   -0.293191   0.200056  0.22874   -1.36219     -0.829092 
C  0.680838  -0.0118391 -0.670627 -0.249046   1.1884       1.32076  
C  0.20892    1.24567   -0.835626  0.628235   0.22664     -0.5709   
C -1.00085    1.62166   -1.52687  -0.594282  -0.325234    -0.0138263
C -1.67942    0.682388  -2.35857   0.925244   1.38302      1.20267  
C -2.85483    1.00993   -2.90457  -2.58796    0.459503    -0.673149 
C -3.52409    2.21614   -2.58252   0.197833  -0.331146    -0.34789  
N -4.79771    2.50978   -3.16454  -0.628254  -0.476789    -1.42966  
O -5.22577    1.66475   -3.97056   0.286538   0.774433     0.960777 
O -5.38253    3.57049   -2.96068   0.842085  -0.798202     0.372502 
C -2.8696     3.13679   -1.79184  -1.02925    0.906058     0.181922 
C -1.62797    2.86622   -1.29026   0.508441  -0.872412    -0.46151  
C  2.45133   -1.51961   -0.112828  0.88477   -0.281576     0.0745455
C  3.55283   -1.99314    0.574789 -0.310588   1.26322      1.07235  
H  6.82596   -2.15152    1.72996   0.546374   0.0133286   -0.392455 
H  6.85637   -1.46065    3.37812  -0.422643  -0.177619    -0.424472 
H  6.30397   -0.429446   2.03783   0.244496  -0.646758    -0.0378961
H  4.31473   -3.01289    4.00803  -0.459418  -0.567066     0.491219 
H  3.95733   -3.84569    2.45749   0.638179   0.844098     0.250173 
H  5.60432   -3.83175    3.17597  -0.236902   0.526778    -0.500283 
H  3.62066    0.431363   2.95961   0.534838   0.452492     0.598222 
H  1.94891    1.32813    1.5965   -0.627035   0.763706     0.0964878
H  0.0671793 -0.848493  -0.982052  0.366874  -0.0378498   -0.0126524
H  0.863457   2.07281   -0.562038 -0.293189  -0.11396      0.322844 
H -1.26409   -0.254952  -2.55464   0.644408  -1.05171     -0.262695 
H -3.42892    0.33499   -3.53709   0.320019  -7.07366e-05  0.028736 
H -3.41501    4.0615    -1.54634   0.478073  -0.380401    -0.148218 
H -1.14267    3.6436    -0.762474  0.531244   0.321741     0.630932 
H  2.17699   -2.11185   -0.974516 -0.405867   0.212286    -0.0581474
H  4.07229   -2.88616    0.288621 -0.0623921 -0.235137    -0.107912 
36
Energy=-231.475399207 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81109   1.90597   -0.334398   0.804301  -0.201904     0.965901  
N  5.72416   1.69304    0.582666   0.0979206  1.31488     -0.0234911 
C  5.97904   1.62267    1.98236    0.939525  -0.411695     0.955616  
C  4.58784   1.13295    0.0907285 -2.24892   -1.47104     -0.388385  
C  3.57786   1.87548   -0.573322   1.28597   -1.25659      0.754064  
C  2.39479   1.2792    -0.903053   0.191131  -0.468792     0.129835  
C  2.0803   -0.0501238 -0.585655  -1.12111    2.28185      1.86579   
C  0.58497  -0.340059  -0.476399   0.320426  -2.02979     -0.599974  
C -0.597337  0.134864  -0.0204884  1.90741    0.850485     0.896678  
C -1.94247  -0.467837   0.116044   0.180094  -1.25989     -1.75442   
C -2.80098  -0.103176  -0.963024   1.17231   -0.439607     1.87608   
C -3.93305  -0.784109  -1.16733   -2.38373   -1.7569      -0.446587  
C -4.25461  -1.94865   -0.427728   0.320818   1.16336     -0.598301  
N -5.47002  -2.63701   -0.739759  -2.04333   -0.858784     0.714273  
O -6.5288   -2.05197   -0.450471   1.6532    -0.391432    -0.637625  
O -5.45625  -3.79562   -1.14732    0.530706   1.20329      0.260505  
C -3.43901  -2.30015    0.626961  -1.12963   -1.23522      0.0567103 
C -2.32042  -1.57074    0.915365   0.656469   1.40179     -0.702892  
C  3.08876  -0.779759   0.0786599 -0.233824  -0.47008     -0.558274  
C  4.33255  -0.246714   0.360057  -0.556056   1.64876     -0.896613  
H  6.45332   2.40893   -1.22032    0.0596403  0.213811    -0.132759  
H  7.29728   0.947881  -0.630648  -0.210207   0.239681    -0.00918815
H  7.57832   2.48746    0.215306  -0.340591   0.000652924 -0.644269  
H  6.99147   1.23188    2.03115    0.500163   0.0387261    0.713209  
H  5.94783   2.60667    2.52736   -0.108333  -0.55449     -0.675411  
H  5.37086   0.905485   2.57245   -0.0814979  0.467598    -0.709412  
H  3.66784   2.92029   -0.688012   0.402499   0.815676    -0.320433  
H  1.69201   1.89528   -1.39683   -0.862046   0.330189    -0.305194  
H  0.617421 -1.32524   -0.92576   -1.09374   -0.774718     0.175607  
H -0.615855  1.14753    0.381505   0.239212   0.148181     0.00531137
H -2.56093   0.696343  -1.58967    0.462447   1.01584     -0.69182   
H -4.6241   -0.565041  -1.97953    0.22809    0.25464      0.0976605 
H -3.70359  -3.21543    1.17931    0.270425   0.598108    -0.0736152 
H -1.78291  -1.83858    1.78585    0.761736  -0.144695     0.442945  
H  2.99266  -1.83093    0.31175   -0.540727  -0.0452741    0.0795409 
H  5.12347  -0.824583   0.795624  -0.0307431 -0.216631     0.178934  
36
Energy=-231.474497454 Properties=species:S:1:pos:R:3:forces:R:3
C  2.41557   -3.7476     4.28313   0.233576    0.34728    1.02211   
N  3.1817    -2.79985    3.51978   0.567502   -1.90855    1.12035   
C  4.36028   -2.26974    4.11949   0.762978    0.772307   0.175577  
C  2.53836   -2.1144     2.53836  -0.829349    2.04493   -1.51653   
C  2.31974   -2.63736    1.23794   0.368451    1.20616    1.81968   
C  1.80698   -1.83896    0.256328 -0.729399    1.48918   -0.81371   
C  1.5078    -0.480847   0.437323  0.0764014   2.52594    2.26895   
C  1.07741    0.784996  -0.311406 -0.295052   -2.79204   -2.91537   
C -0.0614174  0.743077  -1.04119   0.118096   -1.08952   -0.916827  
C -0.424784   1.35226   -2.3548    0.410051    2.15459    1.43647   
C -1.51851    2.26068   -2.24092   1.46448    -1.50964   -0.539422  
C -1.73813    3.15676   -3.20828  -0.246945    2.31533   -2.02706   
C -0.84195    3.32944   -4.29162  -0.514951   -0.693185  -0.0168329 
N -1.09867    4.30426   -5.30767  -1.26213     1.72456   -0.109374  
O -1.56103    5.37766   -4.88219   0.563434   -1.09056   -0.419766  
O -0.973442   4.07935   -6.50867   0.421339   -0.375332   1.43625   
C  0.209384   2.44642   -4.41847   0.257319    0.458071  -1.23708   
C  0.408699   1.4632    -3.49109  -0.626707   -0.354905   1.21412   
C  1.73249    0.0319559  1.7324    0.0613221  -0.905851   1.2461    
C  2.17125   -0.75506    2.78046   0.287985   -1.37418   -0.900639  
H  2.00355   -4.50242    3.63021  -0.0800354  -0.327994  -0.015118  
H  1.58559   -3.25689    4.84207   0.174978   -0.19556   -0.231402  
H  3.10296   -4.16261    5.04746  -0.514975   -0.178932  -0.512759  
H  4.91397   -1.86948    3.2749    0.339821    0.452384   0.0448178 
H  4.23641   -1.45494    4.88566  -0.136328   -0.531378  -0.416708  
H  5.03416   -3.03241    4.56295  -0.766948    0.08555   -0.163343  
H  2.68174   -3.59302    0.976147  0.0359083  -0.89832    0.00720163
H  1.67108   -2.29906   -0.685543 -0.187525   -0.150937  -1.00658   
H  1.86285    1.47209   -0.60214   0.018415   -0.0733811  0.230149  
H -0.857493   0.0812661 -0.701046  0.22428    -0.204077   0.023908  
H -2.15642    2.22759   -1.41538  -0.705644   -0.171627   1.07726   
H -2.54638    3.88538   -3.1759   -0.00525977 -0.231931   0.156062  
H  0.8984     2.60828   -5.2622   -0.339956   -0.357147   0.442977  
H  1.17909    0.765865  -3.6876    0.718372   -0.508111   0.298981  
H  1.47364    1.04303    2.01391   0.0305191   0.13753   -0.399576  
H  2.26865   -0.382681   3.78099   0.105972    0.209356   0.137128  
36
Energy=-231.250744579 Properties=species:S:1:pos:R:3:forces:R:3
C  5.2643    -3.02738    2.85706   0.792756     0.395644   0.810158 
N  4.02551   -2.40031    3.2297    2.09447     -0.428941   1.75525  
C  3.32188   -2.94767    4.33988  -1.09841     -0.797263   0.620119 
C  3.37702   -1.67006    2.28465  -1.97614      0.986469  -1.43357  
C  3.68227   -0.313583   2.00335  -0.873285    -2.1034     0.331566 
C  2.89051    0.404309   1.15384  -1.5777       0.460886  -1.21195  
C  1.73407   -0.109658   0.549497 -2.5466      -2.54361   -0.146831 
C  0.401538   0.201036  -0.239211  2.98006      3.34044   -0.0342988
C  0.470811   0.494311  -1.55847   0.267893    -1.11149   -0.130455 
C -0.437407   1.30645   -2.33413  -1.14806      0.354318   0.129223 
C -1.77264    1.4873    -1.86629   2.04216     -0.225206  -0.708032 
C -2.59072    2.3275    -2.508    -1.50891      2.15127   -1.21611  
C -2.14115    3.15317   -3.56759  -0.369567    -0.882595   0.964107 
N -3.08115    4.04782   -4.17156  -0.962098     0.848201  -2.06183  
O -3.9054     3.54099   -4.95305   1.03307      0.365965   1.43714  
O -2.98305    5.26357   -4.02661   0.204464    -1.30735    0.341005 
C -0.856927   2.97477   -4.03671  -0.392891     1.39466   -0.852636 
C -0.0245391  2.05979   -3.45671  -0.399049    -1.04124    1.0146   
C  1.43561   -1.45805    0.838336  1.21337     -1.0567     0.409462 
C  2.25039   -2.25032    1.62494   1.11607      1.21469    0.419223 
H  5.13425   -3.51726    1.90367   0.369729    -0.178139  -0.467118 
H  5.60395   -3.77705    3.60853  -0.423973     0.52668   -0.492106 
H  6.03897   -2.23468    2.83603   0.0099424   -0.495507  -0.413278 
H  2.40678   -3.34839    3.91313  -0.582164    -0.584413   0.461657 
H  3.84865   -3.7715     4.89673  -0.256548     0.904545  -0.810302 
H  2.98122   -2.21058    5.09691   0.517639     0.0394503 -0.359916 
H  4.42731    0.193529   2.55166   0.837464     0.199881   0.243577 
H  3.18164    1.40752    0.992329  0.00206976   0.994985  -0.288675 
H -0.353557   0.685609   0.36789  -0.00836568  -0.230378   0.0997823
H  1.20467   -0.0422512 -2.15928   0.417545     0.544408   0.223847 
H -2.12245    0.963277  -1.03407  -0.320276    -0.777274   0.963277 
H -3.61549    2.51989   -2.19491   0.147716    -0.326341   0.100434 
H -0.527199   3.63617   -4.8532   -0.000504107 -0.55163    0.359347 
H  0.917088   1.90871   -3.91377   0.849152    -0.178457  -0.0103419
H  0.612963  -1.98648    0.377316 -0.227391     0.296782  -0.0613681
H  2.06383   -3.2943     1.78153  -0.223621    -0.199342   0.0150376
36
Energy=-230.162456787 Properties=species:S:1:pos:R:3:forces:R:3
C  5.82574   -1.45689   -3.50791    -1.04196   -0.155857   -0.636947 
N  5.3424    -0.590812  -2.46705     1.60809    0.910144   -1.96872  
C  6.31986   -0.0250879 -1.60005     0.790292   0.168718    1.19414  
C  4.04501   -0.695655  -2.07626    -1.96876   -0.0825307   1.54261  
C  2.97477   -0.0507824 -2.74788     1.25296   -1.26616     0.967187 
C  1.71908   -0.071195  -2.21239    -0.393014  -0.326707    0.576126 
C  1.40881   -0.670901  -0.983234    1.49811    4.02593     2.362    
C  0.346244   0.102986   0.00243985 -0.586483  -3.09839    -1.00755  
C  0.0402681  0.917898   1.03856     1.88859   -0.970925    0.128312 
C -1.07541    0.838496   2.04043    -0.921758   0.348752   -2.3385   
C -1.74517    2.08447    2.22313     1.19187   -1.99703    -0.027688 
C -2.97933    2.10348    2.73642    -3.02406   -0.0981599   0.887788 
C -3.70804    0.915092   2.98803     1.09943    0.355738    0.774442 
N -5.02357    0.96826    3.55105    -2.19011    1.29595    -0.286662 
O -5.8852     1.39038    2.7596      0.975836  -0.590599    0.829211 
O -5.28034    0.732962   4.72893     1.02855   -0.182988   -1.37159  
C -3.06399   -0.293642   2.82903    -1.13117   -0.574638    0.645217 
C -1.77148   -0.34139    2.38904     0.898898   1.00734    -0.425105 
C  2.48005   -1.30597   -0.320059   -0.0227385 -0.578729   -0.0478816
C  3.74999   -1.38455   -0.859882   -0.714059   0.698117   -1.61649  
H  6.87432   -1.65446   -3.34273     0.0983848 -0.315304   -0.0932128
H  5.69115   -1.03538   -4.5308      0.132833  -0.045197    0.417523 
H  5.19922   -2.37032   -3.4627      0.629322   0.0358267  -0.201042 
H  6.21407   -0.578547  -0.671291    0.642268  -0.0163382   0.743185 
H  7.38676   -0.10885   -1.94788    -1.24093   -0.0420255   0.0356337
H  6.15307    1.03541   -1.31729    -0.164461  -0.330298   -0.563702 
H  3.15999    0.568558  -3.58154     0.256673   0.186087   -0.88176  
H  0.9738     0.42943   -2.77025    -0.814359   0.573351   -0.177944 
H -0.375609  -0.64115   -0.311791   -1.56863    0.0165589   0.919747 
H  0.759925   1.69164    1.30472     0.0288137 -0.00691366 -0.0486844
H -1.27895    2.98347    1.97017     0.704313   1.0372     -0.370176 
H -3.54927    3.01842    2.88897     0.332244   0.0287626  -0.0314916
H -3.6549    -1.20318    3.01981     0.577781   0.354811   -0.0122246
H -1.30525   -1.29039    2.36853     0.529429  -0.614745   -0.428469 
H  2.35182   -1.86327    0.597272   -0.395306   0.332811    0.237763 
H  4.54369   -1.93235   -0.391736    0.0131028 -0.0825567   0.274949 
36
Energy=-229.704102063 Properties=species:S:1:pos:R:3:forces:R:3
C  6.45018   -0.590329  -2.4872     0.463339  -0.721081   -0.754972 
N  5.08197   -0.684498  -2.91838    0.618994  -0.507141   -1.09539  
C  4.73172   -0.301514  -4.24529    0.293728   0.588615   -1.06456  
C  4.11734   -0.668321  -1.96121   -2.31614    0.443681    1.51229  
C  3.70732   -1.82464   -1.24907    0.333979   2.0864     -0.942854 
C  2.62824   -1.76791   -0.414629  -1.89602    0.62145     0.779207 
C  1.84485   -0.618586  -0.235473  -1.88677    4.09344    -1.89345  
C  0.342833   0.0464787  0.0544334  1.49024   -4.54984     2.71004  
C  0.0474086  0.850525   1.10204    1.15184   -0.385187    0.939331 
C -1.00264    0.75082    2.16174   -1.55285    0.455959   -2.40331  
C -1.85307    1.89558    2.18852    1.37606   -1.67468     0.379759 
C -3.0457     1.82025    2.78764   -2.73854   -0.366392    1.04696  
C -3.56017    0.599357   3.28896    0.638554   1.37379    -0.344606 
N -4.85657    0.626274   3.89668   -1.55455   -1.40575     1.51265  
O -4.88234    0.513286   5.13505    0.356444   0.409127   -1.68872  
O -5.88082    0.605019   3.21908    1.33772    0.465081    0.229399 
C -2.73982   -0.508831   3.28136   -1.24664   -0.57989     0.913239 
C -1.48123   -0.439908   2.75444    0.779682   1.08764    -0.729811 
C  2.25717    0.525412  -0.950966   2.01266    0.3508     -0.388482 
C  3.38984    0.541747  -1.74287    0.513399  -1.586       0.20433  
H  6.50318    0.0622099 -1.62859    0.313494   0.0370524   0.416904 
H  7.11874   -0.195484  -3.2867    -0.536574  -0.167482    0.496356 
H  6.79747   -1.62081   -2.27173    0.1928     0.495813    0.308153 
H  5.6675     0.0887216 -4.63535    0.0139991  0.00203299 -0.738319 
H  4.38273   -1.1342    -4.91693    0.232401   0.401727    0.774817 
H  4.00829    0.532708  -4.36       0.0551038 -0.478556    0.399696 
H  4.13315   -2.76574   -1.46327    0.657191  -0.627787    0.0412718
H  2.38405   -2.66841    0.0820933 -0.510299  -0.760959    0.521048 
H -0.345467  -0.74746   -0.209113  -0.529499   0.0755761   0.0703047
H  0.728565   1.67333    1.31754    0.297607  -0.235059    0.105743 
H -1.55097    2.7955     1.75444    0.513963   1.04455    -0.594239 
H -3.74622    2.65244    2.83155    0.31935    0.079962   -0.0921777
H -3.16638   -1.44851    3.66593    0.502711   0.431291   -0.128337 
H -0.870545  -1.29753    2.85416    0.584311  -0.593272   -0.361329 
H  1.7781     1.48814   -0.840655  -0.20296   -0.136281    0.038453 
H  3.74483    1.43108   -2.22483   -0.0787074  0.231356   -0.179393 
36
Energy=-232.326486614 Properties=species:S:1:pos:R:3:forces:R:3
C  2.76939  -1.3533     5.44852  -0.314316  -0.957833   0.597435 
N  2.95091  -1.95083    4.15363   0.116257  -1.14236    0.788695 
C  4.03886  -2.84523    3.93861   1.18214   -0.426784   0.343988 
C  2.40955  -1.31374    3.08219  -0.520005   1.08564   -2.39368  
C  1.05769  -1.4728     2.68278   2.09703    0.323878   0.142174 
C  0.621753 -0.927147   1.50969   0.0633444  0.870032  -1.25696  
C  1.45341  -0.230371   0.621096  2.26184    0.684796  -0.234621 
C  1.34107   0.396998  -0.73032  -2.71049   -0.951945   0.23165  
C  0.206921  1.05858   -1.05787  -0.0160267  0.594871   0.773748 
C -0.256915  1.47331   -2.36301   0.581003  -0.13826   -1.12123  
C  0.723972  1.78268   -3.35123  -1.50022   -0.486605   1.38207  
C  0.340525  2.04834   -4.60397  -0.871431   0.194604  -2.72097  
C -1.00435   1.90607   -5.02545   0.994155   0.156928   0.193132 
N -1.33216   2.16687   -6.39367  -0.601224   1.33652   -1.22972  
O -0.872022  3.21399   -6.88235  -0.132914  -1.43373    0.731311 
O -2.12182   1.45367   -7.00723   0.726262   0.236151   0.977262 
C -1.9617    1.62239   -4.0746   -0.98868   -0.253999  -1.18623  
C -1.61056   1.43204   -2.76811   1.2694     0.312587   0.563328 
C  2.79722  -0.0808154  1.02417   0.39274   -0.0129736  1.09228  
C  3.26717  -0.54223    2.23931  -1.5006    -0.759894   0.339841 
H  2.9553   -0.292407   5.37256  -0.168084   0.489695   0.288463 
H  3.45032  -1.78847    6.216    -0.379017   0.260873  -0.639792 
H  1.73765  -1.59108    5.77701   0.322579   0.521818   0.0910501
H  4.62756  -2.72957    4.84424   0.477157  -0.571314   0.12276  
H  3.76133  -3.93007    3.82742  -0.133631   0.879211   0.0453601
H  4.74055  -2.60353    3.11298  -0.656061   0.0549013  0.101965 
H  0.417532 -2.12868    3.20518  -0.490073  -0.289738   0.697098 
H -0.39761  -1.08654    1.27996  -0.883946  -0.0332702 -0.521851 
H  1.98369   0.0316973 -1.52224   0.171186   0.0622375  0.317545 
H -0.398015  1.46075   -0.245626 -0.18126   -0.564908   0.0350792
H  1.73798   1.81426   -3.10559   1.19176    0.0725808  0.485622 
H  1.03889   2.27854   -5.40678   0.0773373  0.0771707  0.315227 
H -2.99795   1.50557   -4.4287    0.476377   0.140923   0.404219 
H -2.39681   1.30209   -2.07289  -0.372184  -0.327541   0.724828 
H  3.51605   0.496607   0.459919 -0.235712  -0.0285907 -0.382907 
H  4.26816  -0.361448   2.57777   0.255306   0.0243275 -0.0981657
36
Energy=-233.634008309 Properties=species:S:1:pos:R:3:forces:R:3
C  2.76091   -3.56971    4.24529  -0.604783   0.00792258 -0.375706  
N  3.45282   -3.07308    3.08508   1.02148   -0.891347    0.140148  
C  4.79301   -3.5801     2.81718  -0.128198   0.140057    0.67198   
C  2.89101   -2.13525    2.24547  -0.342252   0.383588   -0.134771  
C  1.65761   -2.36814    1.6154    0.426959   0.511747   -0.0576817 
C  1.10119   -1.40585    0.793201 -0.820706  -0.902367    0.325813  
C  1.72414   -0.195899   0.534412  0.380981   0.266022   -0.073959  
C  1.20236    0.770746  -0.396919 -0.0697828  0.719779   -0.384828  
C -0.010404   0.777969  -1.00262   0.54856    0.352181    0.211972  
C -0.481385   1.77858   -1.94858   0.383899  -0.296399    0.377652  
C  0.376424   2.6161    -2.67206   0.272329  -0.210005    0.0332189 
C -0.0976182  3.53624   -3.57725  -0.213252  -0.65518     0.438171  
C -1.46862    3.64339   -3.73635  -0.588946   0.221817   -0.146771  
N -1.95772    4.65661   -4.61986  -0.553051   0.0761863  -0.218241  
O -1.15526    5.42814   -5.10554   0.252125   0.0454765  -0.0205582 
O -3.15685    4.71698   -4.84648   0.200483  -0.240282    0.230284  
C -2.36216    2.81705   -3.03714   0.49217    0.853454   -0.475223  
C -1.85363    1.90755   -2.16076  -0.30397   -0.354372    0.145786  
C  2.95071    0.0481532  1.18522  -0.202451  -0.404859    0.0900814 
C  3.50461   -0.886425   2.03855   0.0052241  0.192384    0.0428455 
H  3.02516   -2.93981    5.07437   0.376779   0.124218    0.875839  
H  2.90129   -4.63198    4.51193   0.246869   0.45939    -0.469852  
H  1.70231   -3.39192    4.09558  -0.362911  -0.190126   -0.0642471 
H  5.24363   -2.92097    2.0908    0.34795    0.140509   -0.0554354 
H  5.45187   -3.68232    3.72697  -0.763238   0.349883   -0.701095  
H  4.71451   -4.56899    2.36248   0.0376803 -0.219096    0.00175121
H  1.18458   -3.32277    1.73206  -0.218131  -0.159024    0.132676  
H  0.108474  -1.63331    0.393604  0.458392   0.16777    -0.116615  
H  1.8752     1.61318   -0.609448 -0.19341   -0.407093    0.0813346 
H -0.722519   0.0317808 -0.707848 -0.268423  -0.186473   -0.0984583 
H  1.43975    2.50818   -2.55143   0.143085  -0.0230193   0.0335406 
H  0.559821   4.11322   -4.18163   0.292246   0.416972   -0.186141  
H -3.41482    2.95349   -3.17039  -0.287506   0.0132487  -0.122409  
H -2.5543     1.28484   -1.63483   0.0157543 -0.226092    0.216057  
H  3.42786    1.0013     1.03958   0.127766   0.11448     0.0199448 
H  4.38083   -0.622941   2.63249  -0.109722  -0.191354   -0.367105  
36
Energy=-232.855719425 Properties=species:S:1:pos:R:3:forces:R:3
C  0.225076  5.64799   1.1817     0.417323    0.692742   -0.34854  
N  1.30538   4.92039   0.564689   0.462974   -1.0882     -0.0126197
C  2.44566   5.59681  -0.0420824 -0.735589   -0.0372421  -0.546824 
C  1.26484   3.54258   0.557104  -0.169606   -0.841243   -0.0620927
C  1.16024   2.81072   1.75124   -0.0270222  -0.150058   -0.823068 
C  1.10011   1.42976   1.72049   -0.0953548  -0.401207    0.969011 
C  1.15945   0.707261  0.54002    1.06877    -0.46765    -2.32564  
C  1.45978  -0.718887  0.26724   -1.05017    -0.918445    1.91583  
C  0.981768 -1.54347  -0.696746   0.429059    0.610547   -0.838225 
C  1.03041  -2.99992  -0.816927   0.609229    0.490282    1.02752  
C  1.1599   -3.78125  -1.97168    0.0510539   0.773618   -0.148552 
C  1.23432  -5.1532   -1.91739    0.00127219  0.661944    0.53599  
C  1.14221  -5.75963  -0.676343  -0.146602   -0.385462    0.240371 
N  1.13373  -7.18959  -0.636111   0.225795   -0.44666    -0.0658563
O  1.11785  -7.72979   0.451553  -0.0612779   0.0432718   0.280865 
O  1.15743  -7.81357  -1.68635   -0.0396524   0.426045    0.140054 
C  1.02064  -5.01265   0.50577   -0.141049   -0.843713   -0.74283  
C  0.965598 -3.65542   0.412228   0.0766433  -0.217897    0.472134 
C  1.24052   1.44209  -0.66041   -0.312965    0.909469    0.340223 
C  1.26529   2.82329  -0.651833  -0.225766   -0.00729895 -0.157604 
H  0.669509  6.55787   1.54028    0.048826    0.604375    0.711146 
H -0.384941  5.1816    1.97516    0.798949   -0.228104   -0.506245 
H -0.436409  5.9648    0.383749  -0.685699    0.0293813  -0.27168  
H  3.04433   6.00749   0.756719   0.572519    0.119624    0.212715 
H  3.07725   4.96475  -0.730453  -0.913923    0.332662    0.998246 
H  2.06255   6.4318   -0.63102    0.0933175   0.145957   -0.200391 
H  1.18876   3.33271   2.68686   -0.188978    0.0677614   0.22972  
H  0.951178  0.935368  2.68501    0.267698   -0.115488   -0.366321 
H  1.96711  -1.18667   1.12245   -0.15566    -0.0155912  -0.231041 
H  0.598436 -1.09697  -1.59368   -0.480544    0.363629   -0.273672 
H  1.24898  -3.29484  -2.92685   -0.0205981   0.158297   -0.173979 
H  1.4127   -5.73655  -2.78819   -0.085023   -0.308033   -0.428576 
H  0.924673 -5.52401   1.44052    0.0547999  -0.193189    0.255891 
H  0.871791 -3.10171   1.32869   -0.058644    0.234942    0.0273718
H  1.23646   0.904387 -1.5922     0.0997466   0.113006   -0.111438 
H  1.19221   3.3705   -1.59267    0.316142   -0.112075    0.278102 
36
Energy=-232.499102415 Properties=species:S:1:pos:R:3:forces:R:3
C  4.17863   5.04043   0.515855  -0.771312    0.377736    0.640522  
N  4.1117    3.80068   1.24604    1.4595      0.548928    0.111479  
C  5.09677   3.56274   2.29394    0.0609568   0.323744   -0.222704  
C  3.18318   2.83152   0.931925  -0.36145    -0.596357   -0.362789  
C  1.80536   3.0979    0.988064   0.65931    -0.516259   -0.199593  
C  0.890682  2.11812   0.648931  -1.01644     0.235114    0.00745545
C  1.27235   0.843186  0.264347   1.63599    -1.96323     0.425094  
C  0.527776 -0.435118  0.183389  -2.09895     0.433522   -0.626096  
C  0.618316 -1.43188  -0.730927   0.712275    1.10611     0.0885578 
C -0.332138 -2.48994  -1.05919   -0.499262   -0.19533     0.971129  
C -0.901283 -2.74827  -2.3122     0.929243    0.521399    0.157582  
C -1.82208  -3.75203  -2.50016    0.327985   -0.149666    0.759774  
C -2.20794  -4.49383  -1.39686    0.197007    0.126729    0.410504  
N -3.22637  -5.48029  -1.58707   -0.70973    -1.35       -0.00764975
O -4.3783   -5.16584  -1.36514    0.287555    0.306922    0.0364208 
O -2.90307  -6.60089  -1.95127    0.215764    0.69791     0.107901  
C -1.65533  -4.27276  -0.125682  -1.00806    -0.456151   -1.05644   
C -0.73501  -3.27957   0.0173222  0.0824796   0.111728    0.251709  
C  2.65556   0.582392  0.184937   0.312776    0.975883   -0.0108559 
C  3.5848    1.55956   0.485033   0.0940584   0.00542222 -0.253461  
H  3.52961   4.96924  -0.337183  -0.0539497  -0.145795   -0.652127  
H  5.16762   5.4269    0.212903  -0.230609   -0.707204    0.248529  
H  3.70584   5.77589   1.15633    0.0703733   0.926922    0.186791  
H  5.52388   2.58972   2.1043     0.556026   -0.283635    0.176814  
H  5.90538   4.34465   2.37773   -0.977208   -0.763576   -0.495623  
H  4.58895   3.51856   3.25882   -0.026959    0.0683376   0.19954   
H  1.47262   4.04858   1.35438   -0.126948    0.258089   -0.118538  
H -0.160214  2.42227   0.65246    0.209361   -0.399686    0.133808  
H -0.356261 -0.430748  0.836107   0.00401274 -0.018383   -0.376101  
H  1.53172  -1.52133  -1.28635    0.246801    0.392445   -0.689199  
H -0.577634 -2.17589  -3.16338    0.0445371   0.198072   -0.10579   
H -2.19092  -3.99609  -3.46701   -0.291341    0.0318153  -0.465556  
H -2.00335  -4.85126   0.704179  -0.0225322  -0.225669    0.239339  
H -0.324366 -3.12583   0.998669   0.197933    0.190572    0.0946903 
H  2.97616  -0.384743 -0.160368   0.157573   -0.0459053   0.075377  
H  4.64217   1.37801   0.287681  -0.266771   -0.0205439   0.319511  
36
Energy=-232.959388268 Properties=species:S:1:pos:R:3:forces:R:3
C  2.14477   -1.40548     5.60359   0.0569834  0.33103    0.260137   
N  2.69049   -0.45873     4.6649    0.499033   0.103149   0.101589   
C  3.68033    0.521482    5.09425  -0.58002   -0.266149   0.526459   
C  2.27586   -0.484424    3.35055  -0.343817  -0.0170891 -0.629877   
C  2.38638   -1.65007     2.57494  -0.371863   0.708189  -0.0485621  
C  1.9454    -1.66091     1.26458   0.117898  -1.01688   -0.315767   
C  1.40234   -0.543566    0.651687  0.361083   2.73903   -0.930738   
C  1.24665   -0.219572   -0.790824 -0.551958  -2.34996    0.0469845  
C  0.518416   0.719513   -1.44313   0.82266   -0.464016   0.297798   
C  0.183768   0.697831   -2.85945   0.480864  -0.085454   0.410057   
C  0.519041  -0.359201   -3.71442  -0.0601341 -0.201995   0.350718   
C  0.148408  -0.369677   -5.03852  -0.141701   0.536796   0.489688   
C -0.546744   0.723456   -5.52664  -0.169561   0.386628  -0.0490255  
N -0.857635   0.740428   -6.92289  -0.699407   0.238254  -0.865752   
O  0.0585251  0.655377   -7.71567   0.201433  -0.180808   0.297623   
O -2.02478    0.850356   -7.26728   0.319667   0.0842559  0.487983   
C -0.909874   1.79904    -4.70118   0.224245  -0.78814   -1.01681    
C -0.53783    1.76579    -3.39186  -0.063554   0.281379   0.390795   
C  1.26932    0.619831    1.4368    0.113247  -0.378034   0.976925   
C  1.671      0.639149    2.75842  -0.319052   0.108049   0.0342414  
H  2.63392   -1.19279     6.53604   0.396114  -0.311824   0.540224   
H  2.19413   -2.48638     5.38351   0.28333    0.559707  -0.262143   
H  1.10823   -1.13826     5.7734   -0.620619  -0.189659  -0.0498685  
H  3.88622    1.16066     4.24914  -0.0165212  0.309915  -0.0471492  
H  3.38194    1.13258     5.99413  -0.0157473 -0.521385  -0.86336    
H  4.60554    0.00193153  5.34901   0.162003  -0.0391053  0.125672   
H  2.87104   -2.51005     2.99234  -0.0707031 -0.271641   0.0879251  
H  2.003     -2.62355     0.747943  0.105613   0.438979  -0.152346   
H  1.63457   -1.05774    -1.38628  -0.185772   0.262845  -0.000474821
H  0.241741   1.60402    -0.902867 -0.520373   0.167248   0.0176289  
H  1.04302   -1.20993    -3.31621   0.0793678 -0.0855986  0.00729101 
H  0.335569  -1.20955    -5.66302   0.265238  -0.339749  -0.353867   
H -1.42261    2.63582    -5.12705  -0.229161   0.198364  -0.0931581  
H -0.824922   2.59912    -2.77667   0.0475332  0.0956823  0.283806   
H  0.803701   1.48451     0.997605  0.0737933  0.110276   0.149459   
H  1.43587    1.503       3.38165   0.349857  -0.152288  -0.204104   
36
Energy=-232.709069508 Properties=species:S:1:pos:R:3:forces:R:3
C  3.31944    4.3434    3.36888   0.723119   0.0864513 -0.711275 
N  2.3254     4.21878   2.33446  -0.810854   1.33389    0.155809 
C  1.4703     5.36864   2.06542   0.135449  -0.376551  -0.141202 
C  2.15194    3.04494   1.63298   0.0388645 -0.788759  -0.248569 
C  3.19899    2.48239   0.884829 -0.784583  -0.105512   0.320397 
C  3.01058    1.29324   0.205084  0.828946  -0.389392  -0.502562 
C  1.80138    0.617331  0.206717 -2.55484    0.127472  -0.138782 
C  1.256     -0.433596 -0.686303  1.84069   -1.46753   -0.355809 
C  0.408728  -1.45745  -0.418792 -0.379539   1.54468    0.0688948
C  0.0876925 -2.63647  -1.22039   0.558644   0.145026  -0.73003  
C -1.13162   -2.96308  -1.82645   0.133678   0.724642   0.4505   
C -1.27399   -4.07596  -2.62142   0.716643   0.203051   0.143259 
C -0.174807  -4.90138  -2.78549   0.460722  -0.255656   0.148759 
N -0.349386  -6.10021  -3.54626   0.171463  -0.898419  -0.36478  
O -0.964583  -6.02779  -4.59094  -0.162338   0.268533   0.0628322
O  0.112579  -7.14788  -3.11976   0.0747282  0.66239    0.120583 
C  1.06729   -4.60528  -2.20267  -1.0932    -0.835355  -0.356909 
C  1.17263   -3.48602  -1.43455   0.348411   0.132111   0.0310106
C  0.757197   1.16906   0.976688  0.58349    0.616397   0.539767 
C  0.937593   2.33726   1.69165  -0.0307088 -0.0829927  0.297301 
H  3.5317     3.36525   3.75893  -0.132206  -0.498008   0.486117 
H  3.13232    5.05219   4.19461  -0.46746   -0.343932  -0.626747 
H  4.23236    4.63897   2.86502   0.761997   0.522188   0.179457 
H  0.933886   5.5689    2.98046  -0.285601   0.611676   0.32058  
H  1.99377    6.29758   1.6976   -0.105424  -0.956769   0.454152 
H  0.737282   5.08916   1.30686   0.107875   0.0163936 -0.0129838
H  4.12406    3.01676   0.798914  0.285194  -0.033692   0.103519 
H  3.89176    0.88474  -0.29846  -0.44955    0.0139289 -0.131329 
H  1.82203   -0.482453 -1.62694  -0.167386  -0.202373   0.185974 
H -0.240622  -1.36224   0.429779 -0.0595727 -0.0583475  0.625765 
H -1.97143   -2.30217  -1.70492  -0.138878   0.13931    0.0979028
H -2.17847   -4.27611  -3.14322  -0.493401  -0.192077  -0.139065 
H  1.88226   -5.28591  -2.33317   0.246162  -0.173166  -0.110174 
H  2.13182   -3.27732  -0.996706  0.0956823  0.259597   0.153511 
H -0.175011   0.635159  1.03417  -0.127189   0.144942   0.0242624
H  0.163706   2.67159   2.38394   0.130974   0.105855  -0.400136 
36
Energy=-233.237392768 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73896    0.983477  -1.3019     0.0191593 -0.332992   -0.137883 
N  6.09563    0.0126503 -0.45467    0.507309  -0.0982157   0.509412 
C  6.89034   -0.887974   0.371436   0.172913   0.071599   -0.810287 
C  4.72012   -0.0660608 -0.411794  -0.813181  -0.00655955 -0.119811 
C  3.93663    1.05325   -0.0865106 -0.0382536 -0.665008   -0.142576 
C  2.55737    0.958561  -0.0693491  0.471747   1.07868     0.0734028
C  1.8879    -0.222523  -0.344811   0.322626  -0.0834345   0.525019 
C  0.458643  -0.312475  -0.176315  -1.52848   -0.294406   -0.484709 
C -0.419686   0.54591    0.397643   1.32749   -0.0822079  -1.35172  
C -1.87473    0.441928   0.436875  -0.410907  -0.675255    0.0749326
C -2.75004    0.642173  -0.63757    0.822041  -0.112465   -0.105197 
C -4.1033     0.426679  -0.523571   0.470495  -0.257132    0.532452 
C -4.59637    0.0332071  0.708703  -0.13559   -0.0441083   0.294035 
N -6.01405   -0.105745   0.840385  -0.715559  -0.443738   -0.0430647
O -6.50567    0.0615586  1.93829    0.21216    0.0443555   0.177044 
O -6.67477   -0.399938  -0.144414   0.521366   0.222407    0.127656 
C -3.75213   -0.186967   1.80822   -1.11396    0.457429   -0.652115 
C -2.4159     0.0224208  1.65172    0.282334   0.0344358   0.246401 
C  2.67279   -1.34021   -0.69453   -0.0837225  0.484754    0.026325 
C  4.05043   -1.25539   -0.752225  -0.0267685  0.0104554  -0.159437 
H  7.76265    0.666515  -1.37664    0.668219   0.203506    0.0781679
H  6.68837    2.053     -1.03211   -0.122049  -0.445445    0.301788 
H  6.34393    0.864757  -2.30415   -0.319188   0.241403   -0.391618 
H  6.32148   -1.10064    1.2638    -0.117855  -0.338002    0.188386 
H  7.20631   -1.84333   -0.138183  -0.418512   0.712118    0.295962 
H  7.80023   -0.36788    0.67548    0.0165462 -0.0249146  -0.0173661
H  4.4226     1.9625     0.206376   0.0902249  0.272703   -0.105787 
H  2.01596    1.88883    0.126541   0.0131584 -0.475657    0.0750531
H  0.0449099 -1.21693   -0.643617  -0.016856   0.181667    0.372965 
H -0.0449111  1.48936    0.744405   0.167525   0.259752    0.463026 
H -2.34983    0.929824  -1.59358    0.150783   0.101345   -0.127438 
H -4.75234    0.502713  -1.36225   -0.372487   0.203009   -0.357129 
H -4.17947   -0.463528   2.74915   -0.147282  -0.173615    0.236768 
H -1.78659   -0.151049   2.50565    0.318648  -0.0110326   0.0290178
H  2.1729    -2.25448   -0.962104  -0.0302162 -0.188331   -0.0181466
H  4.62645   -2.09017   -1.15384   -0.143874   0.172897    0.396468 
36
Energy=-232.943265824 Properties=species:S:1:pos:R:3:forces:R:3
C  7.0279    0.0100671  0.49577   -0.126899    0.210084    0.0335009
N  6.07824   0.301265  -0.546991   0.921729   -0.57838    -0.3783   
C  6.55673   0.805532  -1.82843    0.088447   -0.271499    0.13142  
C  4.7329    0.0816857 -0.342263  -0.708843   -0.131462    0.13275  
C  4.25084  -1.18189    0.0365662 -0.237768    0.786563   -0.0834588
C  2.89984  -1.37608    0.257229  -0.19823    -0.974439    0.358392 
C  1.96611  -0.364864   0.100329  -1.00676     1.971      -1.48182  
C  0.493532 -0.409026  -0.0805069 -0.279725   -1.66982     1.2723   
C -0.465589  0.499184   0.224374   1.06245    -0.449849   -1.05635  
C -1.90174   0.25741    0.283595   0.00507587 -0.359843   -0.208812 
C -2.63331  -0.467031  -0.665448   0.583154   -0.212441    0.0348823
C -3.97218  -0.734714  -0.502629   0.475113    0.323091    0.462587 
C -4.60189  -0.234076   0.623988  -0.318251    0.19214     0.363984 
N -6.01094  -0.448351   0.74691   -0.53983    -0.00676668  0.543642 
O -6.64641  -0.672743  -0.263488   0.160629   -0.0728376  -0.216457 
O -6.52445  -0.388994   1.85402    0.425063    0.104628   -0.161042 
C -3.90313   0.489081   1.60324   -0.866007   -0.440641   -0.736758 
C -2.57488   0.720677   1.41363    0.313116    0.349717    0.181275 
C  2.45202   0.909475  -0.256797   0.992132   -0.156241    0.258782 
C  3.80228   1.13146   -0.446313   0.058341    0.217964    0.194565 
H  7.91654   0.555567   0.237455   0.675682   -0.0542621  -0.115081 
H  7.27637  -1.04241    0.718863  -0.222303    0.19013    -0.387059 
H  6.67667   0.478988   1.40758   -0.225881   -0.10509     0.481266 
H  6.3779    1.87003   -1.82422    0.311708    0.61818    -0.367876 
H  7.63677   0.582713  -2.06535   -1.12278     0.147676    0.645448 
H  5.95447   0.372249  -2.62867    0.0206611  -0.0627645  -0.0448638
H  4.93455  -2.00532    0.092979   0.122216   -0.166257    0.210523 
H  2.6109   -2.36887    0.614711  -0.208504    0.288749   -0.312204 
H  0.165024 -1.43784   -0.283482  -0.145232    0.248171    0.186543 
H -0.174941  1.52901    0.30033    0.0174408   0.319046    0.693059 
H -2.12613  -0.865397  -1.52623    0.152879    0.00693241 -0.146853 
H -4.50411  -1.35225   -1.18535   -0.330269   -0.141242   -0.422928 
H -4.4358    0.881034   2.44413   -0.15796     0.0132164   0.279456 
H -2.05809   1.27678    2.17453    0.304141    0.0994692   0.0367419
H  1.75146   1.7222    -0.33468    0.105249    0.114593   -0.127935 
H  4.16734   2.14948   -0.588835  -0.0999849  -0.347516   -0.253331 
36
Energy=-232.847008548 Properties=species:S:1:pos:R:3:forces:R:3
C -2.57957   -2.26427  -3.58477   -0.171468   -0.86083   -0.413504 
N -1.58287   -2.92219  -2.77724    0.648168    0.129318   0.173092 
C -1.41849   -4.37038  -2.81665   -0.0524188   0.593012  -0.0574435
C -0.778511  -2.15461  -1.96243    0.558668    0.514805   0.572649 
C  0.0189818 -1.12493  -2.48807   -0.167333   -0.439567   0.655229 
C  0.803047  -0.352879 -1.65093    0.0835691   0.794291  -0.61028  
C  0.860612  -0.560412 -0.282489  -0.59711    -0.948368   0.390932 
C  1.6992     0.121668  0.676049   1.22902     1.69063    0.468853 
C  1.93194    1.45696   0.699454  -1.27248    -1.15169    0.153252 
C  2.76589    2.21663   1.62644    0.732913   -0.223562   0.505269 
C  2.38599    2.73524   2.87039   -0.482236   -0.608241  -0.601833 
C  3.28468    3.35779   3.70437    0.488515   -0.280558  -0.565519 
C  4.59049    3.49441   3.26546    0.0760381  -0.169239  -0.436692 
N  5.49744    4.21593   4.10409    1.20604     0.29134    0.879927 
O  5.72896    5.37703   3.83329   -0.273727   -0.198137  -0.260135 
O  6.01423    3.63951   5.04938   -0.536521   -0.0193889 -0.510277 
C  5.01394    2.98112   2.02959   -0.0494934   1.00013    1.22716  
C  4.0979     2.35763   1.2384    -0.118408   -0.207233  -0.308564 
C  0.0423678 -1.57823   0.248652   0.00536605 -0.0183514 -0.612361 
C -0.77489   -2.33615  -0.56747   -0.131483    0.0753505  0.0743727
H -2.39706   -2.59905  -4.58906   -0.0271473   0.245622  -1.06362  
H -2.69595   -1.16646  -3.56268    0.670224   -0.708263   0.428995 
H -3.52853   -2.71402  -3.31669   -0.680848    0.0917721  0.199256 
H -2.37609   -4.79216  -2.5516    -0.386903   -0.602198  -0.16389  
H -1.04901   -4.79956  -3.79212   -0.435949    0.696136   0.629927 
H -0.704087  -4.66106  -2.04467   -0.00832032  0.147032  -0.113835 
H  0.0577025 -0.985908 -3.55007   -0.0971006   0.160319  -0.221138 
H  1.34277    0.471659 -2.12606    0.109157   -0.299188   0.373275 
H  2.22294   -0.492827  1.42149   -0.323253    0.145594  -0.352007 
H  1.3345     2.08125   0.0637494 -0.112246    0.187671  -0.513406 
H  1.37234    2.60486   3.20561   -0.20875    -0.0241846 -0.02154  
H  3.00987    3.67823   4.68019   -0.210269    0.29722    0.414744 
H  6.02599    3.134     1.7184     0.312487   -0.0426593 -0.0725985
H  4.44189    1.9722    0.295841  -0.140015   -0.179501  -0.209911 
H  0.0319087 -1.72406   1.31448   -0.0273016  -0.0816012  0.136663 
H -1.49573   -3.02295  -0.121782   0.390618    0.0025231 -0.175048 
36
Energy=-232.488015089 Properties=species:S:1:pos:R:3:forces:R:3
C  5.11122   3.29159    2.81665   0.725674   0.598918  -0.456135 
N  4.38199   3.43854    1.58149   0.122161   0.76644    0.640681 
C  4.41885   4.69512    0.843446  0.142635  -0.0500873  0.477889 
C  3.6059    2.39135    1.13301  -0.660261  -0.602651  -0.25052  
C  4.16734   1.13266    0.862806 -0.71206    0.507632   0.0618241
C  3.36791   0.0894488  0.43357   0.443095  -0.911313  -0.128067 
C  2.00475   0.229731   0.230702 -1.86446    1.47104   -0.838965 
C  1.02758  -0.58849   -0.526797  0.458272  -2.16766    0.429034 
C -0.282233 -0.83491   -0.279039  1.21738    1.50165   -0.491993 
C -1.14689  -1.84478   -0.882881  0.176558  -0.623611  -0.636036 
C -1.89639  -1.71963   -2.05901   0.632607   0.574389   0.35814  
C -2.60638  -2.7732    -2.58497   0.43469   -0.349224   0.545167 
C -2.5924   -3.97377   -1.89585   0.204349  -0.0407653  0.362872 
N -3.40053  -5.03811   -2.40631  -0.327797  -1.25023   -0.587098 
O -4.38031  -5.3701    -1.76999   0.213819   0.278257   0.204759 
O -3.07209  -5.58158   -3.45019   0.0836486  0.611206   0.396456 
C -1.84718  -4.14332   -0.718551 -1.22544   -0.161125  -0.962363 
C -1.14475  -3.08086   -0.237276  0.284128   0.199595   0.27014  
C  1.43674   1.48618    0.524433  0.78019    0.323578   0.553234 
C  2.21347   2.52999    0.988708 -0.110305  -0.0195017  0.260925 
H  5.95652   2.66511    2.59994   0.632624  -0.76701    0.391403 
H  4.6072    2.94898    3.73741  -0.331199   0.0315505 -0.753933 
H  5.53895   4.2695     3.0048    0.017219   0.241493   0.409001 
H  3.3935    4.97641    0.657189 -0.296636   0.567237  -0.134396 
H  4.97713   5.5332     1.35157  -0.691141  -1.08913   -0.232452 
H  4.89674   4.5282    -0.123295  0.145325   0.0128858 -0.123626 
H  5.22948   1.0091     0.935357  0.189106  -0.150727   0.17334  
H  3.86669  -0.87633    0.309508 -0.33357    0.20962   -0.2538   
H  1.5346   -1.2444    -1.24811  -0.262943  -0.0127535  0.20369  
H -0.820017 -0.128848   0.323506 -0.159372   0.0522475  0.659419 
H -1.88237  -0.786127  -2.5931    0.0134593  0.207979  -0.0256147
H -3.10816  -2.69607   -3.51914  -0.376922   0.107238  -0.388187 
H -1.88764  -5.08027   -0.203837  0.0671028 -0.289464   0.116376 
H -0.581188 -3.23092    0.665597  0.214322   0.184507   0.143482 
H  0.372209  1.60409    0.423212 -0.0276663  0.182084  -0.0482629
H  1.73457   3.44651    1.33597   0.181396  -0.144285  -0.346385 
36
Energy=-233.032108978 Properties=species:S:1:pos:R:3:forces:R:3
C  5.99336    2.96182   1.11519  -0.284962   0.758696   0.815154 
N  5.06952    2.32246   2.01816   0.0527614  0.185976   0.524166 
C  5.31691    2.31933   3.45519  -0.0423351 -0.743939  -0.323268 
C  3.96148    1.66907   1.5228   -0.662756  -0.620932  -0.574148 
C  2.99298    2.34904   0.766382  0.213351  -0.728953   0.438749 
C  1.89935    1.67071   0.26097  -0.301427   0.586086  -0.751842 
C  1.69181    0.319455  0.48474   0.867349  -0.623214   0.846342 
C  0.560858  -0.499877  0.103517 -1.49181   -0.136827  -1.19726  
C  0.060585  -0.590292 -1.15317   0.781287  -0.480036   1.06335  
C -1.1129    -1.35249  -1.55927  -0.188022  -0.0726225  0.259659 
C -1.49438   -2.57952  -1.00287   0.386726   0.443648   0.376638 
C -2.65899   -3.21314  -1.36749  -0.0236213  0.733878  -0.180035 
C -3.44456   -2.6183   -2.33986  -0.0161049  0.275074  -0.210975 
N -4.61016   -3.32615  -2.77204  -1.20291   -0.255322  -0.125103 
O -4.69229   -3.6337   -3.94411   0.293444   0.228672  -0.0149988
O -5.48278   -3.5828   -1.95621   0.685733   0.138666  -0.0197816
C -3.10253   -1.38497  -2.9161   -0.453284  -1.36323    0.0524813
C -1.94906   -0.781011 -2.51788   0.334637   0.323778  -0.134971 
C  2.67563   -0.368623  1.22381   0.133064   0.632432   0.0680117
C  3.79329    0.284516  1.70617   0.118933  -0.059645  -0.112754 
H  5.41844    3.41967   0.33172  -0.140789  -0.0337571 -0.729767 
H  6.8368     2.3917    0.687627 -0.486373  -0.31731    0.33564  
H  6.39535    3.79511   1.6797    0.561592   0.299247   0.0308354
H  5.94699    3.16915   3.66958   0.0061166  0.311638   0.285559 
H  4.40291    2.32269   4.11613   0.687446   0.155662  -1.08302  
H  5.88457    1.41835   3.69357   0.143177  -0.174668   0.441232 
H  3.0816     3.4094    0.63806   0.0401618  0.212601  -0.183839 
H  1.22567    2.25386  -0.373848 -0.0778732 -0.370735   0.317977 
H  0.0252843 -1.03865   0.897535  0.362922   0.305423  -0.202012 
H  0.640779  -0.176096 -1.9548   -0.0859651  0.526457  -0.252619 
H -0.883259  -3.01997  -0.235152  0.187073  -0.0717812  0.0530546
H -2.98374   -4.10325  -0.885149 -0.0771994 -0.539      0.119732 
H -3.72466   -0.975583 -3.68409  -0.21848    0.166695  -0.157822 
H -1.70469    0.162295 -2.9715    0.221007   0.211817   0.0520064
H  2.56168   -1.42877   1.36688   0.0281044 -0.139673   0.0748527
H  4.60296   -0.291425  2.15635  -0.350975   0.235197   0.0987764
36
Energy=-233.760610286 Properties=species:S:1:pos:R:3:forces:R:3
C -1.83118   -2.01118    -4.26303   -0.317931  -0.683261   0.60507   
N -1.7704    -2.55338    -2.90196   -0.312811   0.382612  -1.11882   
C -2.46704   -3.76898    -2.59294    0.229545   0.0866806 -0.543467  
C -0.960773  -1.9449     -1.99012    0.756924   0.179972   0.384881  
C -1.03014   -0.569132   -1.74752    0.0957213 -0.189579   0.215125  
C -0.144251   0.0620976  -0.919071   0.0870568  0.0965701  0.42649   
C  0.852532  -0.647601   -0.23181   -0.309744   0.104799  -0.228286  
C  1.81068   -0.0265514   0.626379   0.391106  -0.456064   0.224217  
C  1.94594    1.2834      0.869239   0.0463677  0.490766  -0.382635  
C  2.93112    1.88735     1.71648    0.117606  -0.131343   0.623883  
C  4.02826    1.20053     2.28916   -0.631523   0.354746  -0.5507    
C  4.86692    1.86141     3.14058    0.405258  -0.166837   0.14724   
C  4.65179    3.18559     3.48937    0.535731   0.326322   0.235925  
N  5.57541    3.89026     4.3543    -0.478821  -0.516529  -0.406645  
O  6.43292    3.23721     4.90767    0.206489  -0.0542118  0.126823  
O  5.42643    5.08717     4.46221    0.0607161  0.246595   0.115179  
C  3.58433    3.86922     2.94678   -0.0797433  0.813242   0.0792175 
C  2.74879    3.22914     2.07805   -0.7446     0.241998  -0.278658  
C  0.894467  -2.03001    -0.440532   0.0715525  0.361863   0.091107  
C  0.0352509 -2.65017    -1.29835   -0.083164  -0.414312  -0.500135  
H -1.20991   -2.65374    -4.90106   -0.229273   0.0856013 -0.158266  
H -1.42311   -1.0186     -4.27469    0.231143   0.375095   0.0480528 
H -2.85746   -1.95544    -4.65552    0.216507  -0.230124   0.190314  
H -2.29239   -4.58469    -3.3149     0.107994   0.269568   0.15082   
H -2.15566   -4.06802    -1.60923   -0.0169864 -0.325109   0.361905  
H -3.52561   -3.53484    -2.58856   -0.465384  -0.204861   0.0448245 
H -1.83206    0.00928462 -2.13078   -0.483114   0.279578  -0.600167  
H -0.281895   1.12055    -0.747966   0.131199  -0.0350009  0.00160358
H  2.49644   -0.719696    1.11599   -0.189278   0.130636  -0.0632329 
H  1.30358    2.00902     0.376454  -0.0547034 -0.2214     0.101706  
H  4.22527    0.17955     2.0108     0.0243854 -0.0312495  0.0423528 
H  5.73504    1.36815     3.52255    0.30853   -0.202931   0.280236  
H  3.4329     4.91967     3.18736    0.0433968 -0.276963   0.0482224 
H  1.88762    3.79914     1.71181    0.34322   -0.400806  -0.0737904 
H  1.64648   -2.61529     0.0443859  0.333144  -0.167281   0.215041  
H  0.235946  -3.68337    -1.54731   -0.346517  -0.118782   0.144566  
36
Energy=-233.109774435 Properties=species:S:1:pos:R:3:forces:R:3
C -3.66025   1.0407    -2.64505   0.0945814  -1.05919   -0.528584 
N -2.48111   0.37159   -3.20407  -1.01815     0.268219   0.505977 
C -2.44681  -0.0341913 -4.57991  -0.199307    0.819547   0.0749185
C -1.37942   0.247957  -2.41148   0.987035    0.265892   0.539654 
C -1.45395  -0.307989  -1.13017   0.279744   -0.0280668 -0.279542 
C -0.375413 -0.329227  -0.289994  0.564775   -0.223075   0.116114 
C  0.876346  0.164266  -0.688919 -0.654293    0.209852  -0.248126 
C  2.03987   0.180819   0.139914  0.564049   -0.0739916  0.326056 
C  2.13566  -0.331399   1.37349   0.0563009  -1.08193   -1.22007  
C  3.37979  -0.475012   2.10966   0.393918    0.504851   1.22285  
C  4.58215  -1.18245    1.87036  -1.55121     0.77666   -0.561141 
C  5.5954   -1.11753    2.78368   0.576824    0.133631   0.288751 
C  5.4649   -0.401494   3.96335   0.239305    0.093954  -0.0237154
N  6.56272  -0.297952   4.9024   -0.0171549  -0.216816  -0.0837191
O  6.3644   -0.667722   6.03905  -0.0857434   0.145385  -0.0536114
O  7.60681   0.149299   4.48254   0.0262719  -0.0734541 -0.0571727
C  4.29847   0.288637   4.21703   0.234123    0.353299   0.926138 
C  3.28414   0.250917   3.30476  -0.527132   -0.0414813  0.29288  
C  0.961993  0.680572  -1.98602   0.0174792  -0.0545632  0.491459 
C -0.125307  0.73695   -2.80657  -0.504927    0.31675   -0.413813 
H -4.52159   0.71205   -3.24171   0.00763326  0.110914   0.391664 
H -3.55966   2.10458   -2.74467   0.0352876   0.752513  -0.0684958
H -3.82227   0.818432  -1.5798    0.161803   -0.140133  -0.476935 
H -1.73345   0.533661  -5.20102  -0.138181   -0.135531   0.190574 
H -2.21041  -1.08188   -4.60313   0.218913   -0.567143  -0.313367 
H -3.44557   0.126426  -4.96992  -0.0559006  -0.0930154 -0.319661 
H -2.32939  -0.812316  -0.808006 -0.796921   -0.0584962  0.151304 
H -0.495542 -0.809678   0.670875  0.0696108   0.128762   0.0389388
H  2.91285   0.677708  -0.28603  -0.111099   -0.268862   0.0387052
H  1.27922  -0.805918   1.84606   0.114998    0.193617  -0.0365859
H  4.71082  -1.7234     0.948669 -0.0511205  -0.0993022 -0.0503889
H  6.52999  -1.59363    2.57698   0.332609   -0.301939  -0.0453906
H  4.20518   0.883363   5.1236    0.0351615  -0.195521  -0.142019 
H  2.35982   0.774538   3.57326   0.36166    -0.17679   -0.395592 
H  1.88815   1.08656   -2.33331   0.402604    0.150737  -0.0630058
H -0.032336  1.30594   -3.72165  -0.0635476  -0.33528   -0.215051 
36
Energy=-233.018682328 Properties=species:S:1:pos:R:3:forces:R:3
C  6.50056   -1.77968    0.0558022  -0.229752   0.187936  -1.23008   
N  5.41079   -2.33947   -0.750281    0.927377   0.892115   0.316598  
C  5.64767   -3.49633   -1.56562    -0.23828    0.204726   0.324425  
C  4.17016   -1.79139   -0.617429   -1.0273     0.201219   0.282458  
C  3.95532   -0.416048  -0.754084   -0.163132  -0.285135  -0.0879521 
C  2.73523    0.150559  -0.509334   -0.51154    0.0376153 -0.129692  
C  1.62233   -0.626896  -0.153543    0.7623     0.123773  -0.155353  
C  0.339262  -0.0685793  0.133394   -1.48189    0.400601   0.169553  
C  0.0142801  1.22901    0.195723    1.35927    1.38398    0.199155  
C -1.18226    2.02423    0.460154   -1.74108   -1.88987    0.489917  
C -1.52787    2.62667    1.69345     0.887096  -0.303686  -1.09258   
C -2.81321    3.03585    1.90676    -0.319742   0.608114   0.0757708 
C -3.80347    2.84441    0.955917   -0.221744   0.346173   0.0536579 
N -5.1514     3.32775    1.17321     0.276925  -0.214318   0.146038  
O -5.27979    4.42451    1.67186     0.0616048 -0.0252871  0.0900829 
O -6.05878    2.59916    0.838137   -0.064979   0.0168877 -0.146045  
C -3.48721    2.25326   -0.248961   -0.831675   0.214872  -0.50026   
C -2.20279    1.85751   -0.485943    0.368346  -0.462275  -0.498547  
C  1.82659   -2.0074    -0.059383   -0.267808   0.523307   0.0530989 
C  3.0539    -2.56441   -0.264727    0.595322  -0.375712   0.19008   
H  7.29037   -1.48377   -0.647454    0.147775   0.181841   0.32098   
H  6.89067   -2.53359    0.712546    0.24117   -0.534439   0.388295  
H  6.19489   -0.922841   0.674516   -0.123151  -0.358899  -0.508748  
H  6.44752   -3.38521   -2.31728    -0.143219   0.25623    0.382547  
H  5.87945   -4.2984    -0.889577    0.349869  -0.927612   0.0313395 
H  4.71794   -3.70727   -2.08189    -0.040259  -0.163633  -0.142283  
H  4.71419    0.215464  -1.14119     0.770693   0.302858  -0.00157141
H  2.63256    1.21418   -0.672726   -0.0931631 -0.0254111  0.114906  
H -0.439071  -0.809255   0.323203    0.02716    0.172908   0.00195427
H  0.767555   1.99827    0.0446893   0.801293  -0.362084  -0.103563  
H -0.767166   2.8059     2.43366     0.0478451 -0.149477   0.108258  
H -3.06501    3.55233    2.80825    -0.145397   0.0982866  0.424523  
H -4.25237    2.13526   -1.01374     0.105245  -0.0382853  0.237152  
H -2.01116    1.349     -1.43743     0.20017    0.252915   0.45605   
H  1.01615   -2.64341    0.226766   -0.379461  -0.191246   0.128509  
H  3.1804    -3.60622   -0.00320864  0.0941016 -0.0989811 -0.388672  
36
Energy=-232.367829131 Properties=species:S:1:pos:R:3:forces:R:3
C  6.9776   -0.123827   0.135887  -0.709153   0.765783    -0.162913   
N  5.99789   0.146017  -0.92155    1.61569   -0.63319      0.778786   
C  6.42434   0.171118  -2.29124    0.147555  -0.211257     0.212037   
C  4.68253   0.238739  -0.577416  -1.03709   -0.291628     0.222404   
C  4.24574   1.10217    0.432588  -0.101647  -0.167769    -0.60079    
C  2.94632   1.11465    0.85793   -1.48325   -0.127628     0.185515   
C  1.97265   0.293304   0.268914  -0.105545  -1.59186     -0.737511   
C  0.599461 -0.12844    0.631005  -0.881943   2.02311      1.35193    
C -0.488721  0.021239  -0.134958   0.54378    0.80002     -1.65988    
C -1.93559   0.0367856  0.0562191 -0.355705  -0.865554     2.49295    
C -2.73517   1.19112    0.233928   1.1182    -0.820105    -0.662124   
C -3.9975    1.06517    0.739582  -0.682191   0.0313338   -0.207069   
C -4.5082   -0.166303   1.11909   -0.265197   7.04439e-05 -0.101599   
N -5.86543  -0.29633    1.6077     0.169816   0.203044     0.142044   
O -6.0275   -0.858617   2.66864    0.0417363 -0.119563    -0.122809   
O -6.74581   0.171389   0.920238   0.0233072  0.0935457   -0.000871701
C -3.74158  -1.30124    0.959652  -0.760307  -0.665317     0.183506   
C -2.48565  -1.19502    0.436332   0.627324  -0.394092    -0.0578551  
C  2.40035  -0.538835  -0.770797   0.407682   0.388697    -0.0169901  
C  3.70486  -0.577865  -1.16505    0.723075  -0.289709    -0.206721   
H  6.89138   0.69255    0.865286   0.220558  -0.370994     0.156918   
H  7.96518  -0.106037  -0.28393    0.406099   0.0760232   -0.20711    
H  6.84165  -1.09752    0.629702  -0.247335   0.222952    -0.131954   
H  7.36279  -0.37565   -2.4848    -0.471996   0.0815295    0.262998   
H  5.62257  -0.246141  -2.87188   -0.143104  -0.146179    -0.645082   
H  6.57092   1.21112   -2.56016    0.162816   0.350693    -0.440698   
H  4.8946    1.8381     0.83497    0.615556   0.257935     0.359207   
H  2.67178   1.83531    1.61543   -0.156785  -0.123361     0.135626   
H  0.463715 -0.287598   1.70183   -0.138607  -0.0245444   -0.0803685  
H -0.395605  0.213676  -1.20093    0.932025   0.345744    -0.225841   
H -2.36468   2.15241   -0.078116   0.118202   0.082376     0.114971   
H -4.63013   1.92385    0.812443  -0.208839   0.375131     0.142325   
H -4.15166  -2.275      1.22023    0.0853455  0.237199     0.048655   
H -1.89757  -2.11751    0.374659  -0.0762645  0.530544    -0.141192   
H  1.7025   -1.19832   -1.24121   -0.251425  -0.242899    -0.110502   
H  3.9982   -1.36529   -1.84599    0.117614   0.219912    -0.269998   
36
Energy=-232.601692552 Properties=species:S:1:pos:R:3:forces:R:3
C  5.02755   4.05084    1.41155    -0.490418   -0.355091  -0.522962 
N  4.23998   3.8674     0.188218    0.846163    0.830118   0.680023 
C  4.43924   4.76928   -0.910088   -0.104861   -0.499833   0.0161892
C  3.41069   2.79016    0.0931922  -0.502391   -0.950946  -0.11015  
C  2.45761   2.50677    1.07692     0.153641    0.0510688 -0.447825 
C  1.70355   1.36668    1.04255    -0.796494   -0.753015  -0.438357 
C  1.8146    0.443939  -0.00901091  0.682377    0.526103  -0.274389 
C  1.12243  -0.797765  -0.22332    -1.19381    -1.17983    0.775755 
C -0.171256 -0.961351   0.0814256  -2.77486     1.33661    0.644649 
C -1.20823  -2.00843   -0.0458891   2.43189    -1.58376   -0.0209515
C -2.40095  -2.26568    0.671485    1.21642     1.21983   -0.686178 
C -2.97435  -3.50329    0.603918   -0.432036   -0.441892  -0.231093 
C -2.39774  -4.53194   -0.124608   -0.193892    0.0940125 -0.0973946
N -3.03919  -5.82624   -0.229889   -0.137933   -0.158916   0.235551 
O -2.68844  -6.68947    0.544592    0.0177285   0.109435  -0.107936 
O -3.88659  -5.9539    -1.08549     0.095592    0.0707935  0.0571836
C -1.23222  -4.30215   -0.824593    0.00906212 -0.87335   -0.638802 
C -0.657684 -3.0649    -0.784239    0.298184   -0.366201  -0.333941 
C  2.7367    0.74888   -1.01555     0.0107594  -0.0570456  0.437863 
C  3.51556   1.86633   -0.957309    0.684714    0.404989   0.0219114
H  5.15206   3.06298    1.87476     0.134177    0.301234  -0.077078 
H  4.48304   4.68108    2.08845    -0.210046    0.467639   0.635577 
H  6.0071    4.51898    1.23344    -0.345473   -0.301521  -0.263866 
H  3.96941   5.7611    -0.797516    0.0787872  -0.273656   0.261332 
H  5.50212   4.87095   -1.02851     0.591006    0.429957  -0.399931 
H  4.01623   4.28587   -1.78347    -0.0204911   0.164421  -0.290746 
H  2.22924   3.21645    1.83106     0.22064     0.468226   0.623884 
H  0.95934   1.23222    1.81495     0.0218573  -0.242251   0.0143614
H  1.69295  -1.66736   -0.553076    0.0586617   0.456266  -0.157489 
H -0.766337 -0.127009   0.444396    0.743217    0.86299    0.253246 
H -2.87621  -1.47236    1.22236     0.021524    0.0532825  0.169307 
H -3.9103   -3.68373    1.08795    -0.315208   -0.058      0.317423 
H -0.795964 -5.09512   -1.42887    -0.0687021   0.0992599  0.199896 
H  0.292649 -2.94501   -1.31634    -0.593416    0.115501   0.217453 
H  2.87404   0.0699326 -1.83003     0.00849045 -0.306019  -0.287696 
H  4.32559   1.94904   -1.66919    -0.144861    0.339598  -0.174818 
36
Energy=-232.701918988 Properties=species:S:1:pos:R:3:forces:R:3
C -1.73338   -1.35965   -4.49145   0.138455    0.728903   -0.0373725
N -0.999236  -0.0976112 -4.35527  -0.36701    -0.931015   -1.19396  
C -1.1767     0.922053  -5.34931   0.0268142   0.0554145   0.495244 
C -0.237815   0.105123  -3.24336   0.433224    0.0848568   0.985663 
C  0.723598  -0.823394  -2.83112  -0.00450041  0.513222   -0.202794 
C  1.40792   -0.678755  -1.65623   0.254877    0.32737     0.391634 
C  1.21381    0.435557  -0.825447 -1.43261    -1.3535     -0.418871 
C  1.80507    0.424399   0.493829  1.05453     1.06042     0.955704 
C  1.69055   -0.33359    1.59182   0.736132   -1.37875    -2.16329  
C  2.57392   -0.328379   2.76113  -0.427987    0.969618    1.16444  
C  3.7475    -1.00674    3.16848  -1.24051     0.511847   -1.33952  
C  4.26331   -0.774076   4.41139   0.315236    0.0271966   0.397479 
C  3.6455     0.0874795  5.30436   0.256882    0.250504    0.24884  
N  4.22783    0.366572   6.6008   -0.168692   -0.245742   -0.408355 
O  3.73197    1.25455    7.25931   0.0419634  -0.0104422   0.0404656
O  5.17178   -0.313047   6.93773   0.154757   -0.0150904   0.137552 
C  2.49768    0.752261   4.92781  -0.217622    0.642168    0.725026 
C  1.98094    0.546612   3.68154  -0.470554    0.150674    0.204075 
C  0.283947   1.38616   -1.25915   0.664198   -0.277932    0.571733 
C -0.425796   1.21866   -2.41107  -0.55447    -0.14632    -0.548005 
H -2.51173   -1.37522   -3.71694  -0.0989297  -0.156373   -0.225126 
H -1.06372   -2.18097   -4.32154   0.269052   -0.526097    0.100843 
H -2.17931   -1.49252   -5.4884    0.191266    0.354181    0.390843 
H -0.72435    0.706066  -6.33209  -0.0729004  -0.234419    0.31713  
H -2.23678    1.06442   -5.44944  -0.611565    0.415526   -0.483843 
H -0.720568   1.8215    -4.95137   0.0167704   0.257303   -0.165446 
H  1.01406   -1.62141   -3.46621  -0.12995    -0.643947   -0.460206 
H  2.16387   -1.4146    -1.42042  -0.0581362   0.00931788  0.257368 
H  2.47457    1.28538    0.523852  0.37547    -0.086354    0.557585 
H  1.01006   -1.18122    1.61327  -0.105266    0.0418299  -0.224454 
H  4.25459   -1.66037    2.47976  -0.00282444 -0.0998176  -0.0592607
H  5.18588   -1.2311     4.69923   0.306759   -0.271318    0.172952 
H  2.03       1.45868    5.61083   0.12626    -0.22721    -0.0594407
H  1.04159    1.05945    3.44649   0.487364   -0.22932    -0.152936 
H  0.0844792  2.2449    -0.654175 -0.0582219   0.292376    0.341411 
H -1.24881    1.896     -2.59441   0.171736    0.140919   -0.313114 
36
Energy=-233.114998452 Properties=species:S:1:pos:R:3:forces:R:3
C  3.74126   -4.11945  -2.90749    0.846475   0.726303   -0.582259  
N  3.53442   -2.71691  -3.28251    0.986425  -1.0094      0.41334   
C  3.68855   -2.3138   -4.65108   -0.304384   0.0435587   0.320061  
C  3.10898   -1.85229  -2.31885   -0.490067   0.520921    0.651786  
C  3.77036   -1.7352   -1.09196   -0.159422   0.436848   -0.260127  
C  3.2815    -0.954621 -0.0813751 -0.29064    0.842069    0.608997  
C  2.11377   -0.192692 -0.240881  -2.44225   -0.533482    0.204655  
C  1.22389    0.349634  0.826326   3.06984    0.477712    0.045547  
C  0.0171475  0.930107  0.834111   0.314996  -0.68191    -0.336223  
C -0.505293   1.6776    1.94481   -0.560331   0.0362179   0.294517  
C -0.0963792  1.62952   3.29901    0.132279  -0.00873317 -1.16952   
C -0.721294   2.42075   4.22013    0.142906   0.256047    0.396755  
C -1.77564    3.24948   3.86955   -0.113839   0.43497     0.329476  
N -2.39893    4.12188   4.8433     0.238919  -0.502771   -0.258939  
O -3.57487    4.37492   4.69778   -0.0658141  0.107204   -0.0919077 
O -1.69834    4.53562   5.74019    0.0826504  0.0403607   0.2224    
C -2.19242    3.30478   2.55636   -0.658978   0.552062   -0.115511  
C -1.56464    2.53582   1.61982   -0.382715  -0.263179   -0.627923  
C  1.47606   -0.27583  -1.48298    0.308798  -0.150527   -0.0940313 
C  1.94405   -1.08629  -2.47436   -0.0227257 -0.349986   -0.632859  
H  4.34371   -4.574    -3.70521   -0.0336737 -0.0331431   0.369314  
H  2.79787   -4.62874  -2.85735   -0.636762  -0.334548    0.00901267
H  4.23832   -4.23962  -1.93337   -0.0512924  0.201406   -0.415459  
H  4.6886    -2.48895  -5.08273   -0.224293  -0.128293    0.399991  
H  2.94238   -2.84934  -5.20832   -0.286254  -0.192945   -0.905645  
H  3.48087   -1.25027  -4.68567    0.0018462  0.141403   -0.196012  
H  4.72164   -2.1799   -0.944163   0.508455  -0.593906    0.0249844 
H  3.86566   -0.881175  0.825211  -0.171263  -0.0214548   0.188045  
H  1.87917    0.500795  1.6855    -0.469748  -0.0246117   0.442083  
H -0.652759   0.830508 -0.0163593  0.175144   0.172659    0.0915075 
H  0.736563   1.01066   3.58523   -0.0353091 -0.114707    0.0429406 
H -0.372423   2.43926   5.23048    0.0370608 -0.0692964   0.455219  
H -2.99428    3.982     2.26883    0.123647  -0.187908    0.143185  
H -1.96316    2.57755   0.599975   0.420951  -0.0623178   0.337656  
H  0.572117   0.270035 -1.65071   -0.272734   0.130543   -0.0243141 
H  1.30974   -1.23866  -3.33702    0.282099   0.142836   -0.280745  
36
Energy=-233.386085101 Properties=species:S:1:pos:R:3:forces:R:3
C  5.93163   2.69331    -1.13492    -0.583136   -0.731716    -0.216913  
N  5.76908   1.23941    -1.23695     0.602019    1.50111      0.323297  
C  6.92331   0.418065   -1.46419     0.0546023   0.411467     0.231742  
C  4.54391   0.698059   -0.985751   -0.753124   -0.396367     0.56974   
C  3.39291   1.14762    -1.64111     0.255697   -0.374075    -0.0150224 
C  2.14878   0.687121   -1.30997    -0.233185   -0.254698     0.125237  
C  1.96761  -0.296872   -0.325844    0.287932    1.6127      -0.127647  
C  0.629383 -0.622869    0.0930264  -0.0756008  -1.56384     -0.0157138 
C -0.434578  0.100309    0.46484     0.706268    0.017856    -0.711567  
C -1.71718  -0.464775    0.78152    -0.604401    0.0973123    0.207018  
C -2.21986  -1.73851     0.423306    0.829531    0.822683     0.321901  
C -3.47655  -2.10169     0.815553   -0.285396   -0.360554    -0.0169784 
C -4.29235  -1.23807     1.52969    -0.414281   -0.220284     0.390819  
N -5.60373  -1.65127     1.98498     0.573986    0.1242      -0.348097  
O -6.10082  -1.03239     2.90036    -0.0766738   0.056763     0.0546714 
O -6.11427  -2.58887     1.41342    -0.165735   -0.239527    -0.0249934 
C -3.82244   0.00942935  1.88204    -0.472853    0.450973     0.564806  
C -2.56106   0.379814    1.51564     0.135768    0.743565    -0.119781  
C  3.12263  -0.778179    0.29918    -0.772132   -0.135805    -0.162945  
C  4.35775  -0.287727   -0.00515072  0.539765    0.28663      0.0605216 
H  4.92578   3.13389    -1.14435     0.409959   -8.32128e-05  0.170863  
H  6.46916   3.04677    -1.99399     0.333861    0.295837    -0.528299  
H  6.48429   3.01413    -0.239346   -0.205201   -0.30099     -0.0248242 
H  7.84851   0.799392   -0.999749   -0.450819   -0.0341462    0.00290573
H  6.68968  -0.558933   -1.08345     0.216053   -0.524771     0.0648449 
H  7.07237   0.368998   -2.53694     0.342378   -0.193766    -0.400541  
H  3.46343   1.7941     -2.47875     0.254959    0.666129    -0.397182  
H  1.30844   1.05011    -1.88495    -0.135531   -0.0261442    0.19557   
H  0.541991 -1.71041     0.0854391  -0.403465   -0.0412141    0.303509  
H -0.378576  1.18483     0.516631    0.121251   -0.19024      0.0360817 
H -1.59182  -2.43159    -0.109507   -0.00261651 -0.0173987   -0.0958289 
H -3.83578  -3.08669     0.606789   -0.230793   -0.354219    -0.187333  
H -4.44443   0.676713    2.47543     0.062189   -0.181008    -0.194554  
H -2.2509    1.39793     1.77616     0.124006   -0.516843    -0.108487  
H  3.03894  -1.515       1.06945    -0.137799   -0.259086     0.341404  
H  5.18099  -0.572983    0.635695    0.152519   -0.170443    -0.268223  
36
Energy=-233.103307436 Properties=species:S:1:pos:R:3:forces:R:3
C  2.24115   -4.76273    3.0417     0.857053   0.262807  -0.721336   
N  2.12455   -4.51093    1.60164    0.184917  -0.381701   1.82708    
C  2.15393   -5.61198    0.682114  -0.0134861  0.0163509  0.225938   
C  1.87363   -3.23536    1.19279   -0.5454     0.899752  -0.444627   
C  2.66521   -2.16028    1.60993   -0.240612  -0.382663  -0.390874   
C  2.3493    -0.867825   1.29476   -0.409033   1.20559   -0.813483   
C  1.23846   -0.557152   0.495326  -0.612864  -1.2892    -0.0406686  
C  0.625833   0.68729    0.060299   1.16856    1.45585    0.677827   
C  1.22628    1.4977    -0.820576   0.253103  -0.120304   0.299964   
C  0.827568   2.83962   -1.12667   -0.720575   0.471191  -0.595152   
C -0.211624   3.54652   -0.475687   0.85522   -0.617192  -0.22061    
C -0.538029   4.80391   -0.896939  -0.309493   0.393198   0.112658   
C  0.100879   5.39748   -1.97436    0.0943028  0.546785  -0.000995537
N -0.217245   6.75075   -2.38081   -0.0360271 -0.525943   0.169371   
O  0.659874   7.39933   -2.90809    0.0269996 -0.0133048 -0.0741839  
O -1.34408    7.13893   -2.16634   -0.156212   0.155402   0.0907418  
C  1.11119    4.72161   -2.62527    0.475014   0.525366  -0.497869   
C  1.46356    3.47245   -2.20345    0.413783  -0.64132   -0.343549   
C  0.471582  -1.6354     0.0418116  0.250387  -0.0216963  0.398811   
C  0.766317  -2.91978    0.391371  -0.0899889 -0.781918   0.305279   
H  3.29174   -5.02049    3.23075   -0.0806995  0.044275   0.45307    
H  1.62803   -5.60086    3.31282   -0.367965  -0.492683   0.11133    
H  1.93569   -3.90936    3.6653     0.205323  -0.168203  -0.538069   
H  2.33339   -6.59529    1.14902   -0.155143   0.653709   0.0519941  
H  1.20829   -5.60773    0.172373  -0.451422  -0.511276  -0.583522   
H  2.95326   -5.41571   -0.0235567  0.204886  -0.186408  -0.381639   
H  3.58655   -2.32646    2.10797    0.427773  -0.293851   0.608959   
H  3.02775   -0.0908641  1.61813   -0.161646   0.187635   0.0435367  
H -0.244627   1.06125    0.601483   0.0869714 -0.426343  -0.184203   
H  2.11528    1.1745    -1.35651   -0.119871  -0.141448   0.196777   
H -0.701945   3.11159    0.378199  -0.0680572  0.0286235  0.00279598 
H -1.27472    5.36872   -0.366715  -0.396916   0.220058   0.119267   
H  1.64192    5.19803   -3.44724   -0.213808  -0.081779   0.147952   
H  2.23766    2.95661   -2.78251   -0.273254   0.0539909  0.458772   
H -0.396513  -1.4527    -0.555052  -0.328462   0.141603  -0.217438   
H  0.0361373 -3.68222    0.156237   0.246641  -0.184957  -0.253899   
36
Energy=-232.262254838 Properties=species:S:1:pos:R:3:forces:R:3
C  6.37938    0.873015   2.11179   -0.128038   1.04017     0.322723 
N  5.38312    1.88258    1.73946    1.17466   -0.767233    1.14283  
C  5.78974    3.24745    1.56399   -0.189226  -0.150737   -0.064113 
C  4.11107    1.46762    1.48083   -0.845245  -0.314714   -0.380286 
C  3.39997    0.66992    2.38328   -0.140247   0.452827   -0.224671 
C  2.16937    0.158032   2.07805   -1.09694   -0.0467922  -0.21582  
C  1.53541    0.446442   0.859648   0.439269  -0.994831   -2.18316  
C  0.448631  -0.356841   0.235285  -1.18067    0.789319    2.10971  
C -0.0133174 -0.556665  -1.00565    1.49357   -0.171302   -2.86096  
C -1.15357   -1.25963   -1.63901   -0.904253   0.736701    2.60147  
C -1.66015   -1.33427   -2.95856    1.52424    0.239832    1.15406  
C -2.93643   -1.77344   -3.16657   -0.485782  -0.284948   -0.139548 
C -3.76711   -2.11718   -2.1115    -0.0418116 -0.244923   -0.151331 
N -5.10202   -2.62806   -2.3455    -0.0350155  0.140337   -0.178015 
O -5.93198   -1.85252   -2.7671     0.0749033 -0.033491   -0.0599678
O -5.2946    -3.79927   -2.10549    0.0432702  0.0768891   0.111991 
C -3.29342   -2.04455   -0.818614  -0.663388  -0.637707    0.559498 
C -2.01337   -1.62742   -0.595047  -0.50802   -0.233472    0.453819 
C  2.22762    1.27982   -0.0250613  0.0616535 -0.0957306   0.222815 
C  3.47172    1.75555    0.265788   0.681147   0.341406   -0.0773681
H  7.36588    1.34483    2.01113   -0.245814  -0.248406    0.192839 
H  6.3272     0.0395774  1.43759   -0.054474  -0.449392   -0.40894  
H  6.23947    0.486775   3.1324     0.102278   0.231283   -0.118327 
H  6.57981    3.59034    2.25343   -0.328554  -0.465725   -0.184389 
H  6.11958    3.33446    0.545308   0.482256   0.682169   -0.644437 
H  4.90876    3.86       1.71913   -0.060744   0.298877   -0.0358355
H  3.75863    0.514679   3.36908    0.538485  -0.244629    0.52061  
H  1.66127   -0.417976   2.83869   -0.0876256 -0.214995   -0.127333 
H -0.197722  -0.608398   1.07753   -0.143516  -0.645674   -0.133006 
H  0.586949  -0.28908   -1.87172    0.807167   0.649872    0.282739 
H -1.02172   -1.09517   -3.79159    0.0449968  0.121635   -0.0972113
H -3.30138   -1.89654   -4.16383   -0.146345   0.0937314  -0.415704 
H -3.92856   -2.34959    0.0107304  0.0551955  0.122191   -0.195416 
H -1.699     -1.53966    0.45095   -0.0764422 -0.141171   -0.674302 
H  1.79756    1.51568   -0.975131  -0.184914  -0.00493145 -0.319965 
H  4.01945    2.24266   -0.529494   0.0239673  0.373565    0.214992 
36
Energy=-234.151828771 Properties=species:S:1:pos:R:3:forces:R:3
C  6.1118   -2.57442    1.24676    -0.113459   -0.443901    -0.0589634
N  4.85192  -2.61878    1.96318    -0.229553    0.286097    -0.2832   
C  4.74114  -3.49635    3.10521    -0.15769    -0.220838    -0.217919 
C  3.75843  -1.94667    1.45943     0.518594    0.0666735    0.119575 
C  3.88251  -0.943543   0.469812    0.522259   -0.401443     0.173934 
C  2.80057  -0.255778  -0.00525873 -0.115547   -0.195315     0.019036 
C  1.50187  -0.520818   0.450663    0.225123   -0.249723     0.395801 
C  0.328334  0.170503   0.0166043   0.00903931  0.448149    -0.320732 
C  0.268484  1.1181    -0.949783    0.179221   -0.320953     0.186739 
C -0.900425  1.82716   -1.39476     0.40268    -0.0200022   -0.210842 
C -2.15244   1.73804   -0.792052   -0.284116   -0.323287     0.213034 
C -3.22723   2.44953   -1.26276    -0.0254891   0.228258    -0.163433 
C -3.07554   3.30193   -2.35779     0.68442    -0.0118713   -0.101487 
N -4.15761   4.09058   -2.83096    -0.256013   -0.338508     0.299342 
O -5.24395   3.8953    -2.31389    -0.148871    0.118934    -0.0310223
O -3.95265   4.89793   -3.71171     0.0841418   0.162848    -0.18515  
C -1.82503   3.40424   -2.98306    -0.166298    0.098421    -0.101268 
C -0.769154  2.66473   -2.51267    -0.0689711   0.239849     0.0325105
C  1.38515  -1.50666    1.44848    -0.143471   -0.0631771   -0.0702165
C  2.47001  -2.19086    1.94438    -0.220988   -0.120485     0.124337 
H  6.79732  -3.34382    1.61788    -0.253686    0.0969669    0.0272107
H  6.60308  -1.61444    1.37079     0.0786255   0.256035    -0.0280603
H  5.95452  -2.77219    0.17551     0.0248467   0.119769     0.220626 
H  4.0643   -3.07856    3.86078     0.258528   -0.0343111   -0.164911 
H  4.36847  -4.49905    2.81938     0.0363061   0.256203     0.0639169
H  5.72907  -3.62693    3.54029    -0.00548241  0.0648402    0.0997013
H  4.86189  -0.70066    0.070853   -0.175611   -0.0521529    0.104759 
H  2.98328   0.484987  -0.757119   -0.0748123   0.245935    -0.171686 
H -0.561345 -0.0994604  0.554369   -0.291405   -0.0746012    0.0521861
H  1.18393   1.36598   -1.47716    -0.132159   -5.08722e-05  0.0153355
H -2.28861   1.06757    0.0434622  -0.0284725   0.099719     0.0486765
H -4.18766   2.38829   -0.787151   -0.194582   -0.0400404    0.0752377
H -1.70304   4.06634   -3.83519    -0.104183   -0.122487     0.169278 
H  0.192705  2.75622   -2.98597     0.117669   -0.0181228   -0.0994325
H  0.399216 -1.77094    1.82065     0.128643    0.136775    -0.029813 
H  2.31813  -2.94032    2.7131     -0.0792355   0.125796    -0.203098 
36
Energy=-232.752708673 Properties=species:S:1:pos:R:3:forces:R:3
C  2.74802    4.05311  -3.90836   -0.0825189 -0.505899  -0.00193151
N  1.5373     3.79976  -3.15146    0.128043  -0.134505   0.354894  
C  0.552613   4.85474  -3.0879     0.231571   0.177345   0.14012   
C  1.4177     2.65341  -2.3946     0.144729  -0.0917949 -0.311461  
C  2.26548    1.53664  -2.58191   -0.18517    0.909807  -0.393999  
C  2.12469    0.388877 -1.85244   -0.447332  -0.624621   0.918386  
C  1.14058    0.262129 -0.862399  -0.418757   2.26013    0.544698  
C  0.828045  -0.762915  0.119667   1.09918   -2.26476    0.730495  
C  1.30709   -0.993916  1.36569    1.81288    1.53721   -0.534241  
C  1.32858   -2.14121   2.26727   -2.32222   -0.659293  -0.952545  
C  2.31814   -2.75929   3.02719    0.398161   0.892651  -0.653317  
C  2.05255   -3.87648   3.77839   -0.691246  -0.255337   0.320754  
C  0.761939  -4.40761   3.80866    0.106683   1.05131   -0.460859  
N  0.461012  -5.52788   4.62805   -0.353992  -0.917325   0.0834314 
O  0.0839727 -6.53245   4.04984   -0.0103255  0.2196     0.121625  
O  0.575154  -5.43121   5.83103    0.202394   0.168499  -0.133751  
C -0.249262  -3.80424   3.04799   -0.0498028 -0.686556   0.32671   
C  0.0429913 -2.70291   2.28336   -0.0821269 -0.571283   0.501233  
C  0.287578   1.36872  -0.692087   0.182618   0.142014  -0.0768359 
C  0.41108    2.52028  -1.43346   -0.092297   0.103104  -0.035418  
H  3.61726    3.6358   -3.38882   -0.110654   0.11004    0.0371591 
H  2.92995    5.11448  -4.04507   -0.22867    0.095958   0.0130998 
H  2.69163    3.55941  -4.89045    0.0153576  0.203556   0.023111  
H -0.362577   4.51155  -2.58972    0.343636   0.214078  -0.418236  
H  0.932053   5.74319  -2.5469    -0.0706643 -0.281895  -0.0631958 
H  0.314628   5.16688  -4.10195   -0.128252   0.0554105 -0.156958  
H  3.0527     1.57877  -3.32747   -0.195962  -0.0599767  0.133323  
H  2.81167   -0.407454 -2.05574    0.145805  -0.392644   0.104555  
H  0.245668  -1.51713  -0.375907  -0.303292  -0.811506   0.12489   
H  1.88905   -0.21078   1.8407     0.363013   0.477255  -0.437199  
H  3.32525   -2.37068   2.99746    0.0531211  0.0614019  0.0314912 
H  2.81505   -4.34226   4.3734     0.207016  -0.043197   0.0556638 
H -1.25457   -4.21448   3.06896    0.192259   0.0155505  0.0356601 
H -0.738525  -2.23376   1.7118    -0.0735204 -0.0251945 -0.0266176 
H -0.47732    1.33549   0.0787799  0.103963  -0.0632807 -0.148062  
H -0.275713   3.34062  -1.25725    0.11638   -0.305855   0.20333   
36
Energy=-232.964136253 Properties=species:S:1:pos:R:3:forces:R:3
C  6.02765   -0.707322  3.17176    -0.0320349 -0.56346    -0.00509449
N  5.68902   -0.919917  1.7778      0.0385504 -0.0485108   0.63971   
C  6.77716   -1.08486   0.842118    0.0863941  0.0773305   0.112764  
C  4.38191   -0.788734  1.35886    -0.00255   -0.186132    0.306142  
C  3.29602   -0.808608  2.2652      0.908099  -0.0439891  -0.108035  
C  1.99872   -0.710642  1.84485    -0.85897    0.168326   -0.836219  
C  1.67328   -0.56603   0.489157    2.07504    0.872039   -1.19314   
C  0.438876  -0.343795 -0.252196   -2.28406    0.568878    1.09724   
C -0.172757   0.776584 -0.706151    1.75936   -0.759577    1.82732   
C -1.54887    0.971545 -1.10398    -0.518317  -0.675593   -1.51173   
C -2.69972    0.92098  -0.321847    0.705197  -0.285888    0.445362  
C -3.94941    1.03796  -0.876417   -0.321181   0.143093   -0.636255  
C -4.08818    1.23215  -2.25181     0.893464  -0.221958    0.33054   
N -5.37349    1.39846  -2.83265    -0.39567    0.381995   -0.485599  
O -5.48202    2.30859  -3.6361      0.0117234 -0.193965    0.00836742
O -6.27636    0.65599  -2.51157     0.139573  -0.0103855   0.227337  
C -2.9434     1.28203  -3.0594     -0.616119   0.212369   -0.150911  
C -1.70398    1.13729  -2.48853    -0.236046   0.312543    0.111677  
C  2.7556    -0.565264 -0.410699    0.218312   0.127596    0.234345  
C  4.06222   -0.680841  0.00203857  0.357674  -0.0945677  -0.0983426 
H  5.24265   -1.11858   3.8154      0.29391   -0.00185814 -0.0780714 
H  6.12434    0.347139  3.41063     0.136328   0.31405     0.0255671 
H  6.96162   -1.23032   3.4279     -0.261973   0.218173   -0.196451  
H  6.90395   -0.193911  0.214693    0.103967  -0.0549593   0.0159124 
H  7.73742   -1.29093   1.35342    -0.652498   0.190195   -0.0779616 
H  6.55345   -1.94091   0.210065    0.0661021 -0.0973557  -0.244284  
H  3.48577   -0.908485  3.32886    -0.217521   0.0534056  -0.26392   
H  1.23747   -0.730401  2.59819    -0.41972    0.0315715   0.108177  
H -0.0984177 -1.27358  -0.232004   -0.863571  -0.273978   -0.27825   
H  0.398088   1.69942  -0.717097    0.148433   0.0376059   0.0835755 
H -2.60778    0.75148   0.740687    0.0402822  0.0621233   0.0490649 
H -4.8337     1.01179  -0.268355   -0.152713  -0.0592593   0.151963  
H -3.04726    1.43301  -4.12982    -0.0549668 -0.0464847   0.200306  
H -0.826736   1.19019  -3.10916     0.100064  -0.0798387  -0.0835936 
H  2.56364   -0.430669 -1.47157    -0.0181809 -0.08429     0.18563   
H  4.8547    -0.673638 -0.737968   -0.176376   0.0107568   0.0868575 
36
Energy=-233.000327147 Properties=species:S:1:pos:R:3:forces:R:3
C  4.24677   -3.81959   3.1303    0.201352    0.395897    -0.374841  
N  3.49609   -2.61504   3.4278   -0.21883    -0.33807     -0.356826  
C  3.46342   -2.16922   4.80142  -0.366828   -0.0490802   -0.0366341 
C  2.72112   -2.02169   2.45384   0.32134    -0.0773768   -0.18039   
C  2.88543   -2.31479   1.07976   0.203095   -0.349756     0.82824   
C  2.13794   -1.7016    0.11304  -0.583534    0.572659    -0.0926054 
C  1.15128   -0.758842  0.433077  1.71154     0.479905     1.19396   
C  0.447442   0.140619 -0.458402 -0.557198    0.732285    -1.95231   
C  0.843556   1.17872  -1.23355   0.700947   -0.899722     2.42082   
C  0.0865647  2.05368  -2.10727  -1.01683    -0.672175    -1.11003   
C -0.637198   3.20964  -1.82682   0.357274   -0.472207     0.734209  
C -1.3709     3.84881  -2.79435  -0.147623   -0.000931439 -0.837238  
C -1.38781    3.35393  -4.09953   0.893528   -0.606495     0.596036  
N -2.09129    4.03442  -5.12853  -0.884762    0.27621     -0.429956  
O -3.30212    4.10362  -5.00714   0.270452    0.100527     0.0633051 
O -1.46863    4.49149  -6.06283   0.121513   -0.188396     0.135407  
C -0.669872   2.18895  -4.40384  -0.278705    0.543272    -0.430992  
C  0.036834   1.55043  -3.41599   0.0082622   0.319916    -0.0223561 
C  1.00381   -0.456652  1.79986  -0.284655   -0.162629    -0.234453  
C  1.76336   -1.05578   2.77715  -0.0627153  -0.0951032    0.168051  
H  3.9683    -4.20537   2.14376   0.00846398  0.0111067    0.383246  
H  4.05857   -4.60793   3.85237  -0.0421235  -0.00370794   0.25977   
H  5.32465   -3.59921   3.0979   -0.101647   -0.108573     0.119562  
H  4.06933   -1.26537   4.94092  -0.0487439  -0.0768448   -0.00804515
H  2.43036   -1.95158   5.13524   0.452466   -0.157583    -0.10149   
H  3.85094   -2.96327   5.43519   0.0835969   0.0326431    0.0332223 
H  3.62732   -3.04387   0.770911 -0.16105     0.248353    -0.0689829 
H  2.32439   -1.98511  -0.902966 -0.0507124   0.105101    -0.408983  
H -0.566594  -0.209133 -0.513222 -0.7921      0.407128    -0.25966   
H  1.87533    1.50625  -1.1575    0.231274   -0.183831     0.0758635 
H -0.648842   3.59217  -0.817021  0.0590936   0.0383613    0.0318532 
H -1.91684    4.74727  -2.5773   -0.123003    0.148782     0.118424  
H -0.680521   1.80089  -5.41808  -0.0289613   0.100262     0.173109  
H  0.598209   0.664533 -3.65598  -0.00482    -0.150059    -0.00185107
H  0.236646   0.248386  2.10773   0.182534    0.0172017   -0.138148  
H  1.6044    -0.782571  3.81435  -0.0518863   0.0629323   -0.289281  
36
Energy=-232.752711135 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62015  -1.48301   -1.91614   -0.558726   -0.0581796  -0.192226  
N  5.96491  -0.53519   -1.03569   -0.0999044  -0.155216   -0.0522302 
C  6.80268   0.345278  -0.254959  -0.145843   -0.166111    0.326592  
C  4.60011  -0.59033   -0.847267   0.284118   -0.0384099  -0.41535   
C  3.74746  -1.29815   -1.72647    0.800926   -0.0124857   0.202697  
C  2.39115  -1.32504   -1.55623   -1.0349      0.04277     0.509592  
C  1.77046  -0.665417  -0.486469   0.628567    2.89376     1.678     
C  0.393872 -0.317896  -0.0938087 -1.46911    -1.84344    -1.02548   
C -0.296225  0.681031   0.507297   1.82893     1.84586    -0.18095   
C -1.68929   0.979057   0.835645  -0.140364   -2.72824    -0.527274  
C -2.4668    2.12986    0.736298   0.994802    0.335992    0.0379321 
C -3.8179    2.1053     0.974823  -0.346209   -0.417251    0.293539  
C -4.4472    0.904243   1.30666    0.764326   -0.378099   -0.24859   
N -5.85276   0.842937   1.50003   -0.339574    0.380376    0.316896  
O -6.36195   1.76912    2.10711   -0.0123652   0.0198799  -0.15912   
O -6.46229  -0.112608   1.06997    0.111667   -0.181146   -0.00402301
C -3.68347  -0.266166   1.41652   -0.519348   -0.024133    0.0835863 
C -2.32955  -0.21531    1.19903   -0.838446   -0.0792705   0.0327182 
C  2.62068   0.0527681  0.375218   1.01287    -0.00107722  0.0432654 
C  3.98396   0.0994603  0.201235   0.177366    0.108659    0.360202  
H  6.25847  -2.49872   -1.72339    0.0068581   0.0169298   0.0564147 
H  7.69691  -1.49009   -1.77889   -0.0298444   0.184807    0.046292  
H  6.38398  -1.25032   -2.96567    0.210761    0.00188778  0.105379  
H  6.42263   1.37421   -0.274901   0.0738001  -0.181126   -0.0512153 
H  6.86989   0.0186745  0.800886  -0.0438008   0.101046   -0.251752  
H  7.80851   0.325392  -0.667603  -0.0376497   0.118789   -0.0268044 
H  4.17087  -1.83667   -2.56794   -0.115562    0.115209    0.171479  
H  1.81999  -1.8884    -2.26603   -0.388301   -0.0926452  -0.215584  
H -0.122641 -1.20105   -0.420705  -1.47023    -0.214781   -0.182233  
H  0.25386   1.56158    0.822985   0.739294    0.198026   -0.267801  
H -1.9898    3.06937    0.499768   0.0146724   0.0442928  -0.162203  
H -4.41609   2.99207    0.884196  -0.0639648   0.198627    0.00270473
H -4.16942  -1.2025     1.67443    0.00113571  0.205484   -0.0397553 
H -1.74848  -1.11799    1.27027    0.0100931  -0.0573324   0.0722819 
H  2.19651   0.562225   1.236      0.112607   -0.0658028  -0.263405  
H  4.58826   0.669451   0.898092  -0.118659   -0.117647   -0.0735747 
36
Energy=-232.95968673 Properties=species:S:1:pos:R:3:forces:R:3
C -1.04007   -5.18659  -0.750776    0.461007   -0.0293335  -0.411023  
N  0.117982  -4.76586   0.0140014  -0.23094     0.52094    -0.150447  
C  0.705434  -5.72486   0.920588   -0.0792359   0.228683    0.262345  
C  0.52828   -3.44986  -0.0182383  -0.0972789  -0.15685    -0.351758  
C  0.103393  -2.55407  -1.02722     0.00594057 -0.69654     0.267063  
C  0.536634  -1.25822  -1.07586     0.184714    0.592024    0.498302  
C  1.41451   -0.739127 -0.114288   -0.526868   -1.20702     0.989582  
C  1.88569    0.611024  0.0365604  -0.27655     2.0906     -0.900875  
C  1.15184    1.74941   0.00538226 -1.20696    -1.3634     -1.33995   
C  1.49003    3.15636  -0.156757    1.8119      0.02062     1.32009   
C  1.23215    4.08655  -1.16024    -0.405367   -1.04023    -0.139454  
C  1.73073    5.36354  -1.09973     0.398192    0.505081    0.597994  
C  2.49967    5.76234  -0.00502424 -0.248649   -1.30312     0.0151804 
N  2.98876    7.09186   0.0955956   0.0503424   1.09319     0.259822  
O  2.3375     7.85208   0.790975    0.184833   -0.229968   -0.136944  
O  4.00001    7.40102  -0.497136   -0.145329   -0.228445   -0.0248504 
C  2.77559    4.84125   1.0151      0.165662    0.792192   -0.0623901 
C  2.28895    3.56152   0.923091    0.0182166   0.536899   -0.0736374 
C  1.84914   -1.63881   0.87709     0.0173895   0.0745946  -0.102295  
C  1.43207   -2.94835   0.923285    0.12436    -0.0124955   0.0418938 
H -1.35189   -4.38794  -1.43237     0.0197543  -0.419854    0.283353  
H -1.88778   -5.41971  -0.114102   -0.105912   -0.158762    0.261328  
H -0.793318  -6.06178  -1.37093    -0.0548537   0.0814776   0.220558  
H  1.51932   -6.28189   0.440122   -0.0743123   0.0399016   0.0147546 
H  1.10711   -5.2337    1.82801    -0.29856    -0.394017   -0.498662  
H -0.0666123 -6.42056   1.24042    -0.0256294  -0.144155    0.00365978
H -0.584128  -2.89553  -1.79407     0.269591    0.279222    0.0612926 
H  0.162295  -0.646692 -1.87167     0.0134596   0.385376   -0.182746  
H  2.95824    0.667924  0.0348535   0.438578    0.302437    0.13428   
H  0.0705027  1.6584    0.0114786  -0.234045   -0.487338   -0.191512  
H  0.655352   3.78566  -2.02218    -0.0842457  -0.00300931 -0.014728  
H  1.51859    6.08174  -1.86888    -0.0489595   0.0533453  -0.219979  
H  3.37338    5.14774   1.86838    -0.0902363  -0.0134643  -0.166758  
H  2.49065    2.86114   1.71451     0.0801746  -0.0600926   0.0461038 
H  2.51044   -1.28394   1.66268    -0.054356   -0.0071507  -0.182068  
H  1.80103   -3.59489   1.71165     0.0441739   0.358664   -0.127526  
36
Energy=-233.223391875 Properties=species:S:1:pos:R:3:forces:R:3
C  4.08076   -4.68966  -1.84771  -0.208899   -0.0114287  -0.526706  
N  4.06483   -3.28626  -2.21257  -0.162201    0.00486776  0.084033  
C  4.9164    -2.85496  -3.29675   0.234291    0.0612014   0.285294  
C  3.38035   -2.38232  -1.42795  -0.240858   -0.295971   -0.00981502
C  2.40101   -2.78919  -0.491814  0.810734   -0.493221   -0.480983  
C  1.70054   -1.88924   0.262318 -0.111259    0.860416    0.133952  
C  1.92837   -0.509824  0.16208  -0.0678314  -0.686468   -2.12144   
C  1.13305    0.582161  0.690567 -1.4109      0.75988     1.16133   
C -0.0925677  1.07871   0.396102  2.13746    -1.08812    -1.11366   
C -0.803828   2.17835   1.00769  -0.437664    0.0940991   1.23586   
C -0.4734     3.53092   1.01846   0.609784   -0.426978   -0.272205  
C -1.21157    4.44385   1.72883  -0.584783    0.0626061   0.397206  
C -2.33403    4.02782   2.44695   0.568682   -0.664685   -0.362397  
N -3.13187    4.96891   3.1504   -0.666272    0.165577    0.144698  
O -4.33816    4.83239   3.04153   0.125554   -0.0194453   0.130552  
O -2.59642    5.83956   3.80218   0.195659   -0.0255839  -0.17187   
C -2.68307    2.67013   2.45385  -0.346961    0.507864    0.151585  
C -1.9168     1.76943   1.75773  -0.133225    0.225454   -0.246027  
C  2.89042   -0.108327 -0.783654  0.00144902  0.0486872   0.334073  
C  3.58696   -1.00571  -1.55859   0.272158   -0.0252744   0.0119816 
H  3.06495   -5.09778  -1.88233   0.0141167  -0.0406135  -0.0664627 
H  4.45756   -4.84112  -0.841048  0.213679    0.00977476  0.19071   
H  4.68642   -5.2713   -2.55927  -0.120633    0.346877    0.28997   
H  4.52931   -1.94085  -3.76376   0.0343482  -0.370118    0.0611665 
H  5.9518    -2.66091  -2.95576  -0.232524    0.0220672  -0.0608206 
H  4.96045   -3.64754  -4.03988  -0.051662    0.0128695  -0.122856  
H  2.18737   -3.84511  -0.362425  0.0618352   0.225267    0.00990795
H  0.979715  -2.28307   0.949857 -0.341588    0.0883879   0.239321  
H  1.67497    0.965851  1.53479  -0.0801173   0.80345     0.517558  
H -0.615888   0.667734 -0.461132 -0.0503124  -0.256332    0.0381465 
H  0.403712   3.86344   0.483425 -0.00554149 -0.00338029 -0.0890464 
H -0.961393   5.48777   1.72386   0.106255    0.197847    0.0141093 
H -3.55563    2.34259   3.01128   0.164458    0.123815   -0.0682635 
H -2.19553    0.730272  1.75352   0.0224943  -0.141603    0.0604333 
H  3.12587    0.94739  -0.885791 -0.193761   -0.121835   -0.029592  
H  4.31677   -0.636919 -2.27067  -0.125963    0.0500538   0.250249  
36
Energy=-233.411362549 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57954   1.94639    0.68461  -0.55699     0.17326      0.202913 
N  5.95599   0.693748   1.06545  -0.242902   -0.0213914   -0.554126 
C  6.78112  -0.286535   1.73244  -0.119572   -0.256092    -0.223074 
C  4.66948   0.406675   0.660817  0.219419    0.369573     0.229963 
C  3.78902   1.40743    0.187242  0.714054    0.0355144    0.108891 
C  2.50338   1.12605   -0.18321  -0.11845    -0.265401     0.0677574
C  1.99109  -0.177633  -0.131304  0.461207    0.314361     0.802977 
C  0.621733 -0.531639  -0.369571 -1.25837     0.176141    -0.60458  
C -0.48663   0.228804  -0.200234 -0.00803419  1.97841      1.34904  
C -1.92939   0.0580917 -0.367518  1.25004    -2.16347     -1.31096  
C -3.06087   0.67807    0.156041  0.744966    0.424836     0.514587 
C -4.32504   0.297577  -0.218217 -0.113654   -0.223218    -0.460428 
C -4.49908  -0.719168  -1.15876   0.725301   -0.113673    -0.0708645
N -5.79428  -1.09822   -1.60095  -0.270067    0.3615       0.201409 
O -6.68496  -0.280971  -1.44468  -0.11105    -0.0529582    0.0105014
O -5.94775  -2.19296   -2.09847   0.0904655  -0.157344    -0.127771 
C -3.37422  -1.36038   -1.69611  -0.310157   -0.273619    -0.0698784
C -2.11935  -0.982316  -1.28945  -1.01153    -0.31513     -0.43172  
C  2.86455  -1.16705    0.357842 -0.0992554  -0.156266    -0.414119 
C  4.15338  -0.889732   0.748989 -0.115254   -0.175935    -0.0299144
H  6.0786    2.36908   -0.192904  0.163284   -0.169899     0.0957671
H  7.62767   1.82132    0.431495  0.114659   -0.166977     0.119211 
H  6.48198   2.68224    1.49728   0.178983   -0.0705101   -0.0806526
H  6.69421  -0.205742   2.82306   0.0133095   0.0077936   -0.0889813
H  6.50775  -1.3178     1.43619   0.276896    0.592593     0.171984 
H  7.81656  -0.126785   1.4414    0.11104    -0.000295571  0.0836674
H  4.13182   2.4344     0.115323 -0.13465    -0.192146     0.0467132
H  1.9054    1.94261   -0.534024 -0.348564    0.113062    -0.118681 
H  0.532018 -1.52157   -0.77649  -0.213181   -0.510348     0.154239 
H -0.362278  1.22574    0.209962  0.708582    0.207903     0.240364 
H -2.94125   1.45249    0.899088  0.0149074   0.101764     0.0194779
H -5.19456   0.787019   0.177716 -0.137895    0.081155     0.127679 
H -3.50553  -2.15178   -2.4281   -0.0918706   0.149493     0.133906 
H -1.25773  -1.46675   -1.71428  -0.0975059  -0.0471306   -0.0753584
H  2.52873  -2.19961    0.396024 -0.0514626   0.179026     0.0771089
H  4.78034  -1.69392    1.11762  -0.376701    0.0654218   -0.0970523
36
Energy=-233.177197593 Properties=species:S:1:pos:R:3:forces:R:3
C  5.53594    3.09714  -2.58478  -0.144942    0.514739  -0.144987  
N  4.08696    3.09042  -2.53028   0.0783571  -0.496545   0.00838585
C  3.3639     4.09334  -3.27726   0.0401032   0.173576   0.358365  
C  3.44534    2.23669  -1.6581    0.313496   -0.159088  -0.189473  
C  4.10227    1.13215  -1.06697   0.179226    0.791501  -0.305899  
C  3.45568    0.268133 -0.227512 -0.78098    -0.285806   0.658079  
C  2.10604    0.440731  0.10924  -1.65053     0.597191  -2.28776   
C  1.10316   -0.409362  0.759206  0.627968   -1.09679    1.39802   
C -0.0477533 -1.04897   0.440246  1.32535     1.98676   -0.579013  
C -0.888333  -1.84536   1.29952   0.184144   -0.857735   0.209891  
C -1.35016   -1.50896   2.56928   0.489507    0.423914   0.0221298 
C -2.08472   -2.39032   3.32201  -0.239393   -0.457298  -0.0510265 
C -2.4022    -3.65003   2.81112   0.444302    0.466536  -0.341165  
N -3.20099   -4.55228   3.56275  -0.228413   -0.377431  -0.29504   
O -3.77456   -5.41631   2.92236  -0.0265299  -0.100669   0.147516  
O -3.28053   -4.42369   4.76553   0.0634742   0.187178   0.074415  
C -1.94418   -4.01187   1.53656  -0.301463   -0.22419    0.243762  
C -1.18929   -3.12545   0.810342 -0.362181    0.117045  -0.0237181 
C  1.45146    1.53019  -0.495553  0.208165    0.315383  -0.263025  
C  2.0896     2.39379  -1.35459  -0.0624497   0.359756   0.0596603 
H  5.88493    3.58233  -3.50262  -0.19624    -0.06674    0.086758  
H  5.93546    2.08786  -2.57875   0.0266882   0.0145733 -0.033891  
H  5.95574    3.66467  -1.74032  -0.00395039 -0.162197  -0.0371258 
H  2.37383    3.72682  -3.5755    0.343755    0.0365125 -0.0082628 
H  3.22983    5.0248   -2.69382  -0.012888   -0.228176  -0.10873   
H  3.93717    4.3446   -4.16641  -0.0322408  -0.026797  -0.10326   
H  5.15046    0.952337 -1.28218  -0.279663   -0.0428761  0.164089  
H  4.02916   -0.539884  0.179473  0.00199266 -0.410326   0.169042  
H  1.51715   -0.51642   1.74447  -0.423342   -0.770868   0.995389  
H -0.438471  -0.923342 -0.564329  0.153885   -0.171177  -0.137609  
H -1.09517   -0.545316  2.98464  -0.0421002   0.0759056 -0.0467532 
H -2.45027   -2.12233   4.29513  -0.0436088   0.0544608  0.209215  
H -2.18915   -4.99096   1.13563   0.0368841   0.164429   0.158796  
H -0.851261  -3.40088  -0.173235  0.108925   -0.0557325 -0.0974656 
H  0.411335   1.72676  -0.250813  0.153957   -0.155405  -0.117198  
H  1.53308    3.21613  -1.79017   0.0507315  -0.133619   0.207886  
36
Energy=-233.899630902 Properties=species:S:1:pos:R:3:forces:R:3
C  4.89103   -3.65343   2.33519    0.318597   0.452013   0.272822  
N  3.84614   -2.86544   2.9599    -0.124392   0.30004   -0.370541  
C  3.61584   -3.04655   4.37439   -0.166895  -0.349381  -0.111658  
C  3.00095   -2.10239   2.1823     0.486603  -0.0924865 -0.00052725
C  3.31214   -1.76116   0.845246   0.237945  -0.422288   0.37057   
C  2.48796   -0.977684  0.0861698 -0.174992   0.0231711  0.162533  
C  1.27593   -0.482988  0.58715    0.454443  -0.12305    0.516936  
C  0.405401   0.400879 -0.125213  -0.0570878  0.477612  -0.687801  
C  0.671474   1.04395  -1.28758    0.47229   -0.262383   1.0018    
C -0.179185   1.96702  -1.99404   -0.324916  -0.399538  -0.514142  
C -0.990426   2.9439   -1.42279   -0.120589  -0.233304   0.523542  
C -1.8128     3.73114  -2.1889     0.0185661  0.104544  -0.380394  
C -1.83491    3.57617  -3.57605    0.361899  -0.296746   0.383375  
N -2.64552    4.41954  -4.38147    0.178862  -0.238467  -0.432804  
O -2.58249    4.22934  -5.58376   -0.183797   0.171549  -0.129452  
O -3.33315    5.26889  -3.85678   -0.0643558  0.0678666  0.192812  
C -1.02957    2.59597  -4.17258   -0.205848   0.187016  -0.19361   
C -0.233374   1.80177  -3.38625    0.142853   0.380086  -0.124935  
C  0.979079  -0.809587  1.9237    -0.263312  -0.0852925 -0.174732  
C  1.81069   -1.58241   2.69969   -0.221848   0.0508343  0.0350946 
H  5.3349    -3.09579   1.50353    0.0240432 -0.132445   0.282796  
H  4.51102   -4.58765   1.9338    -0.124883  -0.29103    0.0251991 
H  5.70003   -3.8622    3.0517    -0.371751   0.0337435 -0.112985  
H  2.96068   -2.26143   4.77174    0.436653  -0.268465  -0.0857508 
H  3.1566    -4.02937   4.59611    0.0607778  0.266031  -0.103255  
H  4.57336   -3.01011   4.88838    0.105007   0.0597049  0.114268  
H  4.23251   -2.12293   0.398727  -0.279124   0.125977  -0.00348085
H  2.79788   -0.770811 -0.918105  -0.0400181  0.134762  -0.295829  
H -0.550905   0.527208  0.347142  -0.349762   0.228862   0.0403271 
H  1.64551    0.89299  -1.74153   -0.136554  -0.127388  -0.0990732 
H -0.997899   3.06114  -0.349312   0.0864221  0.0385843  0.033856  
H -2.42684    4.49221  -1.74603   -0.139715   0.132391   0.098017  
H -1.04397    2.4724   -5.25142   -0.0707287  0.0611136  0.218865  
H  0.394077   1.05997  -3.8484     0.0373035 -0.133904  -0.0537246 
H  0.0405418 -0.474074  2.35612    0.162205   0.0604201 -0.0850816 
H  1.52874   -1.80132   3.72354   -0.163899   0.0998458 -0.313031  
36
Energy=-233.497618944 Properties=species:S:1:pos:R:3:forces:R:3
C -1.40252   -5.12458  -0.5436    -0.901068    0.486412  -0.462747   
N -1.85834   -3.80915  -0.0979412 -1.19854    -1.678      0.160261   
C -3.29016   -3.59978   0.0498394  0.443791   -0.303051  -0.299523   
C -0.992538  -2.75475   0.0251122  0.598092    1.03023   -0.544648   
C -0.307836  -2.21032  -1.08596    0.045046    0.267788  -0.0197019  
C  0.538991  -1.12123  -0.945587  -0.320399   -0.393542   0.098908   
C  0.783722  -0.528299  0.28818   -0.686445   -0.660591   0.781544   
C  1.65236    0.585058  0.491952  -0.234727    0.151961   0.460699   
C  2.43439    1.15459  -0.433041   0.292164   -0.347557  -0.756927   
C  3.22007    2.33188  -0.222149   0.576517    0.164394   0.0695832  
C  3.34459    2.96022   1.02347   -0.0541986   0.0279278 -0.0769664  
C  4.08369    4.09571   1.17863    0.498887    0.581438  -0.111776   
C  4.79865    4.61813   0.100224  -0.139273    0.077476  -0.038156   
N  5.51483    5.84214   0.279019   0.245103    0.159874  -0.965538   
O  5.36283    6.45549   1.3126     0.032672    0.0273185  0.305968   
O  6.20881    6.23609  -0.655143  -0.282108   -0.284072   0.473331   
C  4.73891    3.99373  -1.15347    0.055515    0.655513   0.761096   
C  3.95803    2.88582  -1.28324   -0.393017   -0.609647  -0.47851    
C  0.0506549 -1.05815   1.3819     0.917226    0.9625    -0.166747   
C -0.81615   -2.09165   1.25222   -0.18701    -0.638442  -0.211661   
H -0.858504  -5.6413    0.232402  -0.0471677  -0.253566   0.49123    
H -0.71881   -4.9682   -1.34392    0.685387   -0.0544079 -0.875529   
H -2.23426   -5.76355  -0.934304   0.550824    0.683989   0.528696   
H -3.84083   -4.4509    0.471752   0.462443    0.0935714  0.017659   
H -3.40637   -2.7462    0.677013  -0.350348    0.610612   0.51906    
H -3.74076   -3.37166  -0.925611  -0.0303769  -0.0220244 -0.0473977  
H -0.497534  -2.53633  -2.11143    0.032568   -0.302047   0.515639   
H  0.990185  -0.666959 -1.79946    0.112193   -0.0636837 -0.510671   
H  1.62252    1.01657   1.48818   -0.0818995  -0.0761561 -0.107152   
H  2.52066    0.668335 -1.41707   -0.0512329   0.480231   0.422505   
H  2.87746    2.59793   1.90586   -0.463662   -0.405943   0.317104   
H  4.13226    4.62169   2.12349    0.0318049  -0.123094  -0.0354364  
H  5.25456    4.45095  -1.97297    0.202178   -0.0278835 -0.240314   
H  3.8795     2.41389  -2.25404    0.0064401  -0.015596  -0.000997643
H  0.202616  -0.626777  2.36304    0.00500365  0.0610092 -0.0294017  
H -1.2959    -2.43524   2.14791   -0.372377   -0.262939   0.0565184  
36
Energy=-232.761877414 Properties=species:S:1:pos:R:3:forces:R:3
C  1.19365   0.54113     5.77801  -0.542201   -0.596429   -0.528953   
N  1.23821  -0.578827    4.83901  -0.237176    0.229248    1.31316    
C  1.29232  -1.94129     5.34575  -0.207188    0.81445     0.453016   
C  1.3976   -0.348262    3.49813   0.758254    0.213985   -1.26885    
C  2.56115   0.259879    2.97275  -0.0781315  -0.133407   -0.192745   
C  2.71755   0.45417     1.60867  -0.16218    -0.160744   -0.49646    
C  1.73576   0.0933327   0.692417 -2.68221    -1.79151     0.155159   
C  1.64047   0.087457   -0.75825   2.37756     1.45524     0.392325   
C  0.638112 -0.00237041 -1.64073  -0.650971   -0.583282    0.921991   
C  0.753948  0.281321   -3.03855   0.143727   -0.342293   -0.784902   
C  1.98143   0.483108   -3.68235  -0.21324    -0.00363134  0.215358   
C  2.04905   0.78164    -5.01125  -0.354108    0.153057   -1.09314    
C  0.885181  0.819733   -5.78003  -0.0300132   0.302554    0.79199    
N  0.987319  1.21977    -7.14873  -0.366838   -0.755804   -1.46359    
O  0.873232  2.39044    -7.43869   0.123977   -0.10116     0.359219   
O  1.12802   0.320587   -7.97404   0.0453755   0.606475    0.682455   
C -0.360702  0.577956   -5.18461   0.972336    0.484734   -0.852684   
C -0.395617  0.324262   -3.84726  -0.282951   -0.202497    1.00038    
C  0.597659 -0.558645    1.23464   0.199226    0.36187    -0.287045   
C  0.451548 -0.797986    2.5604   -0.116378    0.18109     0.752659   
H  1.97783   1.26322     5.60835   0.112146    0.32899    -0.360399   
H  1.36389   0.12612     6.74301   0.0529515  -0.239946    0.9212     
H  0.193689  1.04337     5.80161   0.64403    -0.27512    -0.261258   
H  0.3199   -2.37757     5.60977  -0.0482845   0.183885   -0.119739   
H  1.76217  -2.5318      4.59343   0.226219   -0.609882   -0.503526   
H  1.91919  -1.97336     6.24718  -0.0696859   0.0274905  -0.117654   
H  3.43163   0.495479    3.58969  -0.587261    0.0583826   0.0664462  
H  3.63039   0.840965    1.2135    0.526426    0.330964   -0.000944058
H  2.62655   0.370326   -1.1149    0.037387    0.162249   -0.62688    
H -0.339765 -0.364315   -1.28724   0.314103    0.510325   -0.370546   
H  2.91654   0.41911    -3.1828    0.365125   -0.0347958   0.590848   
H  2.98915   1.00147    -5.50079  -0.00158172 -0.106235    0.123075   
H -1.23877   0.669182   -5.79058  -0.315384   -0.131769   -0.0437579  
H -1.35475   0.167285   -3.37106  -0.00181444 -0.0254772  -0.00902517 
H -0.192708 -0.863813    0.560842  0.14219    -0.0666138   0.200135   
H -0.461068 -1.26986     2.86854  -0.0934369  -0.244399    0.442673   
36
Energy=-232.747003519 Properties=species:S:1:pos:R:3:forces:R:3
C  5.7602   -2.89479  -1.95299    -0.683716   0.369616    0.519825  
N  4.78708  -3.15622  -0.893228    0.865721  -0.319964   -0.224616  
C  4.87229  -4.40366  -0.149266   -0.389605   0.763787    0.0526088 
C  3.68976  -2.34933  -0.747166   -1.71623    0.39255    -0.361456  
C  2.70827  -2.22452  -1.75751    -0.0974251 -0.0293116   0.288297  
C  1.58751  -1.42817  -1.57677    -0.413084   0.318486    0.499977  
C  1.38297  -0.690976 -0.415587    2.02233   -0.00962499  2.28312   
C  0.335137  0.189392  0.0647956  -1.58159    0.226007   -1.74161   
C  0.357077  1.3878    0.660517    1.84761   -1.30496     0.428288  
C -0.744582  2.28106   0.870444   -1.51508    0.903593    0.141711  
C -1.64536   2.21018   1.94071     0.5036    -0.210562   -0.334856  
C -2.72747   3.03647   2.0179     -0.682256   1.04849    -0.119693  
C -2.91917   4.03009   1.05715     0.241193  -0.220008   -0.264809  
N -4.08909   4.84884   1.12207    -0.684454   0.121031   -0.739564  
O -4.54647   5.10515   2.21417     0.0637376 -0.00196559  0.167974  
O -4.60639   5.1984    0.0639305   0.623016  -0.151086    0.62815   
C -2.01552   4.16592  -0.00593882 -1.05588   -0.0141017   0.686591  
C -0.96929   3.29718  -0.0752565   0.855043  -0.580655   -0.271068  
C  2.35399  -0.867261  0.604407   -0.508211   0.488134   -0.374185  
C  3.42991  -1.67845   0.460726    0.78818   -0.333846   -0.401445  
H  5.50376  -3.37811  -2.88346    -0.255062  -0.0153895  -0.579531  
H  6.67227  -3.33226  -1.62257     0.939847  -0.297829    0.247447  
H  5.95187  -1.80406  -2.11509    -0.523371  -0.84296     0.223166  
H  4.6014   -5.31392  -0.700364   -0.0111626  0.242004   -0.264079  
H  5.88368  -4.46698   0.180162    0.875596  -0.481185    0.391935  
H  4.22588  -4.35535   0.737527    0.0956584  0.12061    -0.306409  
H  2.72045  -2.82917  -2.66751     0.422877   0.305878    0.317754  
H  0.813167 -1.40084  -2.31072    -0.233654   0.00603159 -0.574804  
H -0.607535 -0.182456 -0.325935   -0.513693   0.41457    -0.00114596
H  1.29746   1.7254    1.12303    -0.186509   0.0322846  -0.47238   
H -1.54293   1.51954   2.74109     0.347903  -0.700441    0.236315  
H -3.46184   2.94461   2.80785     0.1222     0.00808671  0.00941773
H -2.22148   4.90191  -0.755884    0.106491   0.235875   -0.189276  
H -0.283099  3.37262  -0.908801    0.0269755 -0.0211286   0.0200059 
H  2.23632  -0.31846   1.53003    -0.0490291 -0.115653   -0.0289504 
H  4.11951  -1.71636   1.28139     0.352029  -0.346361    0.107302  
36
Energy=-232.689300077 Properties=species:S:1:pos:R:3:forces:R:3
C -1.42184   3.31161   4.16738    0.49779    0.66218   -0.485604 
N -0.704895  3.48541   2.90517   -0.170281   0.649267   0.734354 
C -0.595806  4.81395   2.32183    0.665289  -0.665412   0.239115 
C -0.304552  2.39641   2.17694   -0.115823  -1.20029   -1.19951  
C -1.22939   1.48497   1.6169     0.196427   0.078485  -0.0363804
C -0.804994  0.407127  0.854613   0.515463  -0.221639  -0.0475126
C  0.541741  0.147173  0.625776   1.34175    2.56848   -0.273434 
C  1.16907  -0.788356 -0.287028  -0.852647  -1.79937    0.0888491
C  1.99869  -0.710256 -1.33449   -0.943913   1.85838    0.66311  
C  2.53675  -1.81567  -2.06896    0.585132  -1.19557   -0.715016 
C  1.75737  -2.848    -2.60631    0.0774317  0.485644   0.420721 
C  2.32513  -3.9186   -3.23173    0.906956  -0.678372  -0.692782 
C  3.70748  -3.96988  -3.41491   -0.216674   0.250486   0.746272 
N  4.27781  -5.14745  -3.99125    0.476267  -0.271167  -1.47097  
O  5.00405  -5.84994  -3.32293   -0.170769   0.247861   0.191053 
O  4.04199  -5.34257  -5.18111   -0.113608   0.0689566  0.880705 
C  4.52087  -2.93465  -2.93334   -0.424375  -1.27892   -0.348152 
C  3.92484  -1.90128  -2.27684   -0.315378   0.968267   0.464034 
C  1.45104   1.09961   1.15529   -0.0289967 -0.867657  -0.548031 
C  1.04905   2.18355   1.86223   -0.452492   0.290667   0.769723 
H -1.62088   2.275     4.39312    0.362789  -0.264482  -0.060438 
H -2.36726   3.78621   4.05174   -1.10109    0.517649   0.196146 
H -0.900713  3.8086    5.02421   -0.0784536 -0.452238  -0.609006 
H -1.24343   5.02297   1.46011   -0.14522   -0.36209    0.151191 
H -0.81705   5.49126   3.11413   -0.186418   0.735668   0.403006 
H  0.439971  4.98928   2.00088   -0.129601  -0.0208139 -0.0140042
H -2.30957   1.64524   1.65424    0.442343   0.0751871  0.399592 
H -1.51063  -0.230379  0.370148  -0.504983  -0.253124  -0.107907 
H  0.860137 -1.76913   0.0625604  0.229632  -0.638707  -0.428229 
H  2.24663   0.285758 -1.73284    0.153177  -0.359173   0.348251 
H  0.696427 -2.86004  -2.55796   -0.646334   0.325102   0.360889 
H  1.73328  -4.75007  -3.59247   -0.052084   0.147713  -0.0127   
H  5.58179  -3.03111  -3.04128    0.286651   0.163856  -0.041245 
H  4.54597  -1.1122   -1.87325   -0.012004   0.0185969 -0.0174167
H  2.51092   0.944145  0.999398  -0.0453236 -0.0144413 -0.116183 
H  1.81973   2.82454   2.24389   -0.0306343  0.43102    0.167502 
36
Energy=-233.104229006 Properties=species:S:1:pos:R:3:forces:R:3
C  2.77193   -1.15913   -5.3648     0.0579536   0.122921    0.921252   
N  3.20006   -1.7644    -4.10434    0.235448   -0.0219734  -0.900871   
C  4.00067   -2.97865   -4.14208   -0.251493    0.573502    0.555299   
C  2.68098   -1.32599   -2.91486   -1.23088    -0.123572    1.26138    
C  1.30317   -1.4268    -2.61292    0.1711     -0.16216     0.198636   
C  0.802618  -1.00764   -1.38953    0.249618    0.31624     0.195155   
C  1.61439   -0.442156  -0.412338   1.85261     0.0872307  -1.25989    
C  1.24791    0.112171   0.857524  -0.999947   -0.454801    0.758585   
C  0.376531   1.10623    1.06755    0.00755407  0.146248   -0.889896   
C -0.148021   1.4703     2.34822    0.114575    0.668053    0.763491   
C  0.184894   0.804513   3.53472   -0.0435537   0.0502959  -0.227409   
C -0.350883   1.17276    4.73348   -0.584652    0.44212     0.656054   
C -1.19518    2.28096    4.81178   -0.0512725  -0.371422   -0.268927   
N -1.79251    2.5923     6.07254   -0.361437    1.27176     0.243977   
O -2.30727    1.70371    6.7152     0.281619   -0.250319   -0.059467   
O -1.79606    3.77312    6.41182    0.040687   -0.674002   -0.308461   
C -1.51767    3.0041     3.65494    0.0239908  -0.423073    1.17157    
C -0.998522   2.58365    2.46844    0.135559   -0.123371   -0.954486   
C  3.00009   -0.394155  -0.715443  -0.787347    0.172809    0.971352   
C  3.51061   -0.843089  -1.88767    0.014138   -0.0748151  -0.892938   
H  1.89673   -1.63517   -5.78019   -0.621772   -0.054251   -0.0963896  
H  3.56692   -1.32835   -6.05167    0.726268   -0.0253895  -0.709119   
H  2.62196   -0.0523018 -5.29292    0.00773737 -0.974938    0.295996   
H  3.49873   -3.87512   -4.52944   -0.250832    0.262257   -0.0536126  
H  4.84227   -2.74269   -4.75156    0.879844   -0.218925   -0.61603    
H  4.36478   -3.2192    -3.13405   -0.21674     0.181512   -0.213991   
H  0.593462  -1.93902   -3.26698    0.477539    0.367726   -0.0933279  
H -0.223613  -1.15925   -1.13872   -0.5579     -0.0120217  -0.0853193  
H  1.62091   -0.444673   1.71214    0.129446    0.101915   -0.036929   
H  0.0617554  1.71699    0.207263  -0.0528777  -0.410444    0.429934   
H  0.860805  -0.0139538  3.57127    0.359694   -0.507513   -0.312587   
H -0.147761   0.623042   5.6436     0.0799005   0.0281161  -0.0975334  
H -2.21157    3.81508    3.74062   -0.0637169   0.317591   -0.0827816  
H -1.2659     3.11538    1.56449    0.00766569  0.00178978  0.000487367
H  3.67434    0.0328532  0.0158976 -0.0571464  -0.0296857   0.048205   
H  4.56818   -0.732197  -2.02815    0.278617   -0.199405   -0.311406   
36
Energy=-232.942766013 Properties=species:S:1:pos:R:3:forces:R:3
C  4.75025   4.42967   1.74049   -0.86044     0.501701    0.146386  
N  3.32545   4.10277   1.72343    0.580562    1.43364    -0.104883  
C  2.39943   4.94543   2.46388    0.965885   -0.0832877  -0.0851077 
C  2.88182   2.9398    1.1514    -0.442756   -1.54369    -0.0376662 
C  3.24308   1.66864   1.65472   -0.09262     0.183188   -0.00660085
C  2.75635   0.503491  1.08161   -0.345402    0.221534   -0.277897  
C  1.91842   0.518605 -0.0280211 -0.540914    1.9416      1.17549   
C  1.2366   -0.622482 -0.578183   0.122063   -1.04582    -1.00007   
C  0.242122 -1.39266  -0.120592   0.456605    1.28822     0.92101   
C -0.357317 -2.47106  -0.847047  -0.0520971  -1.18711    -0.541443  
C -0.513093 -2.49324  -2.23886    0.202462    0.223986    0.478822  
C -1.07951  -3.55755  -2.87611   -0.37452    -1.23968    -0.240774  
C -1.45225  -4.68997  -2.15102   -0.00800606  0.391985    0.540419  
N -2.1011   -5.77506  -2.81824   -1.12768    -0.384051   -0.358685  
O -1.49501  -6.34639  -3.6979     0.149837    0.0608313   0.0140365 
O -3.26461  -6.02625  -2.5139     1.02004     0.225956    0.117981  
C -1.27103  -4.728    -0.761442  -0.561007   -0.120785   -1.17423   
C -0.741309 -3.63159  -0.152031   0.161324    0.762558    0.70533   
C  1.52929   1.80367  -0.487943  -0.123261   -1.52336    -0.51037   
C  1.95894   2.95114   0.0908539  0.75132     0.468373    0.281762  
H  5.33142   3.77622   1.10772   -0.175776   -0.0683422  -0.408496  
H  5.09246   4.27475   2.73614    0.669122    0.0353815   1.11912   
H  4.94356   5.5017    1.48339   -0.334698   -0.773491   -0.0524523 
H  2.33551   5.98339   2.11144    0.15528    -0.181457   -0.191097  
H  1.44289   4.48061   2.3974    -0.750021   -0.167353   -0.04253   
H  2.69116   4.9783    3.52236    0.0322304   0.0180487   0.00452622
H  3.81712   1.54195   2.57575    0.0635766   0.394708   -0.467213  
H  2.96965  -0.448324  1.51472    0.290014   -0.3812      0.276824  
H  1.67811  -0.857651 -1.54221   -0.305307   -0.240898   -0.334917  
H -0.148714 -1.1974    0.890014   0.163801   -0.150462   -0.45064   
H -0.206988 -1.69587  -2.87018    0.185356    0.763293   -0.0388238 
H -1.26107  -3.55461  -3.94325    0.119224    0.0589557   0.0592835 
H -1.61819  -5.58906  -0.227986   0.0749528  -0.207372    0.253793  
H -0.626081 -3.63769   0.924087   0.0439223  -0.00414231 -0.00423357
H  0.873212  1.86822  -1.34654   -0.0996761  -0.0865735   0.0531291 
H  1.62916   3.8697   -0.354091  -0.0133868   0.415122    0.180214  
36
Energy=-232.52177154 Properties=species:S:1:pos:R:3:forces:R:3
C  3.71458    4.37892   2.93695   -0.0107137 -1.19017     0.384072  
N  2.51311    3.56402   3.10994    0.249414   1.58955     0.938923  
C  1.67892    3.81903   4.27398    0.753233   0.21999    -0.211399  
C  2.26218    2.47563   2.31688    0.20409   -1.47148    -0.328096  
C  3.11923    1.35116   2.28997   -0.235466  -0.0332881  -0.0265499 
C  2.82981    0.245094  1.50524   -0.492839  -0.339399   -0.337752  
C  1.70774    0.192449  0.685596  -2.52674    2.07627    -0.125653  
C  1.11339   -0.813841 -0.17761    1.85284   -1.6794      0.121839  
C  0.333211  -0.770653 -1.26435    0.245353   2.19231     0.565895  
C  0.114864  -1.81368  -2.22602   -0.270923  -1.94417    -0.170737  
C  0.66513   -1.91533  -3.51007   -0.175297   0.585397    0.775532  
C  0.39029   -2.97617  -4.32171   -0.482307  -1.30718    -0.373199  
C -0.39596   -4.02982  -3.85408   -0.245637   0.597909    0.559093  
N -0.734534  -5.10717  -4.73073   -0.69069   -0.37869    -1.18194   
O  0.108624  -5.94848  -4.95179    0.0427809  0.0418678   0.173777  
O -1.83677   -5.08353  -5.27292    0.807606   0.0924426   0.758975  
C -0.928766  -3.99005  -2.55803    0.112944  -0.283837   -1.39451   
C -0.668902  -2.89649  -1.78947    0.0435661  0.595434    0.601269  
C  0.835848   1.30964   0.763293   0.32351   -0.411259   -0.302809  
C  1.08089    2.37738   1.5609     0.41119    0.715503    0.270759  
H  3.60644    5.34505   3.40605   -0.117903   0.0202992   0.391347  
H  3.81045    4.55558   1.89195    0.274599   0.149098   -0.99035   
H  4.65501    3.87766   3.27906   -0.588333   0.308102    0.0517434 
H  1.15762    4.78539   4.26704    0.115672  -0.0643614  -0.26926   
H  0.969847   3.02513   4.32266   -0.661426  -0.44571     0.135649  
H  2.29228    3.78642   5.18465   -0.0162669  0.00562554 -0.0345092 
H  3.97428    1.24688   2.96219   -0.22802    0.451591   -0.336983  
H  3.43855   -0.630385  1.55008    0.524049  -0.326369    0.0688377 
H  1.58046   -1.75631   0.0929045 -0.0189107 -0.579665   -0.536553  
H -0.199153   0.166359 -1.48974    0.467426  -0.204213   -0.180915  
H  1.3161    -1.18435  -3.92236    0.299894   0.746669    0.0640458 
H  0.760349  -3.02985  -5.33755    0.098929   0.0778099   0.123884  
H -1.57289   -4.78789  -2.24967   -0.0960621 -0.195304    0.267993  
H -1.10104   -2.84067  -0.798771   0.0535913 -0.00196624  0.00167383
H -0.0545766  1.31376   0.147717   0.0519572  0.010233    0.201624  
H  0.373109   3.18236   1.52169   -0.0751092  0.380363    0.344283  
36
Energy=-232.871547851 Properties=species:S:1:pos:R:3:forces:R:3
C -0.205193  1.50202   5.50929   0.313327  -0.373509   -0.827474  
N  0.874795  1.78929   4.56614  -0.305997   0.117237    1.03171   
C  1.79048   2.88421   4.84666  -0.753857  -0.399159    0.605911  
C  0.918728  1.1654    3.34739  -0.32503   -0.107345   -1.58516   
C -0.103659  1.32503   2.38357   0.131743   0.0736205  -0.00942075
C -0.024143  0.711327  1.14261   0.40555    0.0301058   0.199526  
C  1.03995  -0.111894  0.790984  0.523812   1.14825     1.35959   
C  1.22395  -0.673207 -0.51396   0.0592802 -0.942416   -0.989437  
C  1.05602  -0.11783  -1.72016  -0.135336   1.273       1.64326   
C  1.3539   -0.728052 -2.98304   0.0329097 -1.42374    -1.32551   
C  2.6305   -0.92191  -3.52583  -0.542644   0.299479    0.643651  
C  2.80791  -1.54309  -4.7268   -0.312421  -0.803629   -1.19395   
C  1.71164  -2.06919  -5.41124  -0.402088   0.543304    0.501719  
N  1.8963   -2.6614   -6.69926   0.327588   0.223986   -1.35028   
O  2.40511  -3.75945  -6.75373  -0.0773051 -0.0105492   0.16022   
O  1.59779  -1.99537  -7.68757  -0.0303416 -0.457471    1.01737   
C  0.42069  -1.93795  -4.88074   1.05541   -0.0579099  -0.949001  
C  0.275186 -1.27532  -3.70013  -0.290738   0.598241    0.76286   
C  2.07801  -0.220502  1.75274  -0.437646  -0.78592    -1.42632   
C  2.03686   0.410883  2.95105  -0.460042   0.200731    0.722484  
H -0.897267  2.32443   5.60835  -0.501616   0.330484   -0.194616  
H  0.264305  1.38185   6.45669   0.325302  -0.239957    1.03861   
H -0.751907  0.551712  5.28402   0.559591   0.906964   -0.171838  
H  2.63521   2.62762   5.49953  -0.105633  -0.217019   -0.0456796 
H  2.15175   3.23279   3.90676   0.45279    0.308823   -0.602944  
H  1.24376   3.7057    5.3292    0.0196108 -0.117002   -0.0506364 
H -0.935031  2.02125   2.51755   0.267364  -0.386396    0.409345  
H -0.75957   0.899529  0.392435 -0.518662   0.0963301  -0.182908  
H  1.52879  -1.71402  -0.456058  0.356599  -0.0280186  -0.273735  
H  0.67241   0.912821 -1.77315   0.200777  -0.357387    0.0270056 
H  3.52106  -0.600585 -3.04445   0.310255   0.452769    0.587941  
H  3.78536  -1.63936  -5.18188  -0.0146368 -0.00416601  0.160921  
H -0.404213 -2.30374  -5.45715  -0.307842  -0.157108    0.0302917 
H -0.720104 -1.14055  -3.29692   0.0194111 -0.0314768   0.0381775 
H  2.93108  -0.846265  1.52361   0.0238693  0.0424581  -0.113018  
H  2.85926   0.237055  3.61732   0.136647   0.254405    0.35134   
36
Energy=-233.31821702 Properties=species:S:1:pos:R:3:forces:R:3
C  7.02318   -0.846414   0.246     -0.292302    1.08837     0.729945  
N  6.09657    0.205059  -0.169509   1.48992     0.325965    0.173798  
C  6.6262     1.5439    -0.379821  -0.543933   -0.460664   -0.70702   
C  4.74047    0.0113814 -0.173876  -1.45079    -0.00637275  0.737945  
C  4.01448   -0.250906   1.01096   -0.0523829   0.116002   -0.065763  
C  2.6372    -0.410929   0.989799   0.167184    0.270046   -0.288005  
C  1.90356   -0.353383  -0.190073   1.38422     0.975758   -0.298088  
C  0.472653  -0.393407  -0.250434  -0.537212   -0.757517   -0.500375  
C -0.440225   0.230122   0.504167   0.806894    0.262871    0.653308  
C -1.85548    0.124616   0.319956  -0.677772   -0.342284    0.18574   
C -2.44623   -0.536567  -0.764362   0.0734081   0.0654855   0.116769  
C -3.80085   -0.604399  -0.906101  -0.880755    0.0623664   0.124452  
C -4.63494   -0.0726512  0.0780771  0.0671186   0.512218    0.00128183
N -6.05064   -0.0659549 -0.123005  -0.127462   -0.896808   -0.699581  
O -6.77836    0.123175   0.826853   0.00861877  0.301065    0.205977  
O -6.45401   -0.340623  -1.25053    0.207117    0.309616    0.546044  
C -4.0846     0.557123   1.20312   -0.575114   -0.313852   -0.801341  
C -2.72865    0.644102   1.2921     0.80976     0.342655    0.32732   
C  2.64357   -0.0416485 -1.36036   -1.46415    -0.591922    0.284859  
C  3.98291    0.163997  -1.34836    0.786498   -0.265627    0.25813   
H  7.5525    -1.26029   -0.59879    0.390225    0.10496    -0.386382  
H  6.43824   -1.63501    0.656354  -0.470332   -0.704267    0.42942   
H  7.74172   -0.515961   1.03798   -0.445992   -0.066528   -0.644342  
H  6.3535     2.29983    0.368408  -0.123061   -0.37623     0.151871  
H  7.6852     1.42969   -0.410242   0.796956    0.201379   -0.00896115
H  6.29417    1.91877   -1.35747    0.0229044   0.0527061   0.109342  
H  4.47503   -0.223565   2.00141    0.21113    -0.236177   -0.526649  
H  2.08748   -0.52984    1.89683   -0.0816055  -0.186818    0.51731   
H  0.132541  -1.06235   -1.03555   -0.168504    0.219858   -0.179931  
H -0.0904266  0.84559    1.3474    -0.238047   -0.193647   -0.446122  
H -1.88482   -1.01441   -1.52892    0.605534   -0.0786406  -0.351625  
H -4.263     -1.05781   -1.77363    0.0799784  -0.0307156   0.087694  
H -4.75183    1.00306    1.91196   -0.0904956   0.0395746   0.306276  
H -2.29343    1.15587    2.14064    0.0135768  -0.00747023  0.00927071
H  2.1164     0.0195939 -2.30384   -0.0865363   0.0749109   0.0375625 
H  4.44965    0.363458  -2.29327    0.385395    0.189736   -0.0901325 
36
Energy=-232.80176129 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81906    0.984199   -0.352204  -0.18561     -0.345345    1.02884   
N  6.06181    0.0593249   0.489781   0.364031     0.319012   -0.0157933 
C  6.75636   -0.872002    1.36583   -0.0577772    1.14419     0.380544  
C  4.70754   -0.0702004   0.329466  -1.46871     -0.56196    -0.629166  
C  4.13516   -0.555288   -0.869189  -0.0431938   -0.161502    0.320258  
C  2.76336   -0.710525   -0.999591  -0.551173     0.00648966  0.41464   
C  1.88015   -0.372539    0.0198871  1.60579      1.25325     1.97327   
C  0.440736  -0.386973    0.115985  -1.35599     -0.938806   -1.39661   
C -0.431451   0.610628   -0.0727914  1.33651      1.5041     -0.204118  
C -1.84288    0.537214   -0.330982  -1.008       -1.20697     0.513066  
C -2.58988    1.24179    -1.28358    0.69808      0.0818946   0.334347  
C -3.93668    1.06613    -1.40587   -0.854929    -0.419705    0.137657  
C -4.59221    0.114761   -0.623409   0.146572     0.167235    0.0955238 
N -6.01261   -0.00260245 -0.731875  -0.348254    -0.662983    0.76434   
O -6.61696    0.840247   -1.35793   -0.000608323  0.0764923  -0.222185  
O -6.55298   -0.929669   -0.133539   0.376943     0.459793   -0.402674  
C -3.87419   -0.645338    0.310354  -0.83441      0.482447   -0.526976  
C -2.5381    -0.414661    0.435792   0.450511    -0.187343    0.270201  
C  2.47665    0.0664444   1.2306    -0.956525    -0.0933915  -0.57809   
C  3.81776    0.178483    1.38921    0.900016     0.227648   -0.241088  
H  6.36471    1.13869    -1.31907   -0.444355     0.124479   -0.0375907 
H  7.76373    0.526886   -0.527988   1.03252     -0.263224   -0.214663  
H  7.01074    1.9637      0.154304  -0.353735    -0.557208   -0.261318  
H  6.1348    -1.63245     1.85677   -0.162463     0.478012   -0.514279  
H  7.50187   -1.34386     0.768339   0.748128    -0.717965   -0.314436  
H  7.26198   -0.303537    2.15815    0.0697887   -0.10973     0.106486  
H  4.73795   -0.937996   -1.69625    0.0384474    0.475392    0.361328  
H  2.3448    -1.15078    -1.8771    -0.0520517   -0.083341   -0.59121   
H  0.0661434 -1.40497     0.170222  -0.333335    -0.126872   -0.197819  
H -0.0563157  1.64548    -0.0492739  0.152118    -0.396648   -0.433447  
H -2.16045    1.94432    -1.9545     0.665181     0.456978   -0.18605   
H -4.52959    1.65316    -2.09551    0.125873    -0.076291   -0.017366  
H -4.41588   -1.3272      0.933382  -0.0542987   -0.286847    0.126927  
H -1.97957   -0.973395    1.17552   -0.045889     0.0402905  -0.00998872
H  1.8309     0.336714    2.05629   -0.0369438   -0.064372   -0.0275845 
H  4.16325    0.549033    2.33463    0.437752    -0.0372016   0.195023  
36
Energy=-232.962377122 Properties=species:S:1:pos:R:3:forces:R:3
C -4.71432  -3.95062    1.61795     0.474513   0.0903579   0.37851  
N -3.91888  -4.00969    0.423209   -0.856161  -1.39561     0.355698 
C -3.97601  -5.15509   -0.406345   -1.00293   -0.873448   -0.659625 
C -3.05103  -2.99865    0.10406     1.56997    1.10291     0.536782 
C -3.51846  -1.75388   -0.335341    0.72654   -0.307172   -0.655801 
C -2.61845  -0.705281  -0.495756   -0.572201   0.850514   -0.643445 
C -1.24291  -0.792935  -0.216995   -0.772552  -0.599099    0.297986 
C -0.318676  0.301187  -0.1775     -0.992919   1.41691    -0.236104 
C -0.723291  1.6172    -0.250651    1.7424    -1.38108     0.0938756
C  0.179804  2.74016   -0.255497    0.0284276  0.213432    0.432974 
C  1.58349   2.59454   -0.357356   -0.816864  -0.466886    0.506917 
C  2.41015   3.6657    -0.261588    1.32247    0.540034   -0.185591 
C  1.91697   4.97732   -0.146415   -0.544895  -0.687445   -0.675467 
N  2.8318    6.06378   -0.265402    0.214685   1.19703     0.175502 
O  4.03404   5.88876   -0.154722   -0.260864  -0.83292     0.0380525
O  2.38936   7.18955   -0.467725   -0.551143  -0.479856    0.0322252
C  0.515791  5.15544   -0.137473    0.564634  -1.11247     0.333067 
C -0.337724  4.03991   -0.0952679   1.67595    0.727763   -0.653158 
C -0.800314 -2.07165    0.160359    0.512985   0.985485    0.367195 
C -1.64944  -3.10575    0.356278   -1.29923   -0.795695    0.0664424
H -4.03772  -4.07521    2.47215    -0.109582   0.00622843  0.319112 
H -5.52919  -4.67078    1.74928     0.365886   0.0112514  -0.693334 
H -5.11866  -2.9672     1.64299    -0.614712   0.92055     0.438253 
H -3.02879  -5.3224    -0.844192    1.18923   -0.215094   -0.603751 
H -4.27449  -6.13475    0.0457814   0.0510645  1.04629     0.149678 
H -4.67954  -4.93349   -1.24098     0.0535526 -0.427924    0.128706 
H -4.52376  -1.76122   -0.752751    0.128812   0.560262    0.505792 
H -2.99276   0.250018  -0.912236    0.114582  -0.665316    0.32516  
H  0.710851  0.0377249 -0.00667819  0.0844973  0.0351104  -0.163622 
H -1.75451   1.82867   -0.263828   -0.869544   0.260043   -0.136306 
H  2.00333   1.60194   -0.398801    0.0219776  0.0583984  -0.24677  
H  3.4997    3.50188   -0.356293   -0.682699   0.293907    0.188971 
H  0.156336  6.15519   -0.112381   -0.366595   0.482238    0.076    
H -1.38326   4.20284   -0.066883   -0.692289   0.0559209   0.114225 
H  0.22423  -2.13384    0.485877    0.25889   -0.322971   -0.13104  
H -1.25619  -4.005      0.802071   -0.0958778 -0.291645   -0.177111 
36
Energy=-229.812753987 Properties=species:S:1:pos:R:3:forces:R:3
C -6.73804  -0.802582  -0.501331    0.757241  -0.576069    0.105366   
N -6.07125   0.363672   0.00847137 -1.34728   -0.220221   -1.13755    
C -6.77686   1.58654    0.109447   -0.956104   0.709594    0.928844   
C -4.73661   0.330898   0.316512    2.13475   -0.162402   -0.617353   
C -4.27217  -0.335553   1.45719     0.277332   1.50788    -0.0386529  
C -2.90245  -0.483337   1.65042     1.42842   -0.805595    0.922409   
C -1.92229  -0.0272656  0.751084    0.764992  -1.56985    -4.11712    
C -0.543592 -0.609218  -0.174718    0.285721   2.41499     5.28803    
C  0.42625   0.369423  -0.225987   -1.78712   -2.29046     0.176456   
C  1.85128   0.150454  -0.208499    1.48174   -1.01228    -0.578382   
C  2.63795   0.134754  -1.38443    -1.19949   -0.236388    0.528413   
C  3.94832  -0.21397   -1.34899     1.54959    0.0260865  -0.573026   
C  4.61175  -0.489636  -0.140384   -0.99328    0.989327   -0.0213674  
N  6.02954  -0.63487   -0.155605    1.28846   -0.64183     0.507577   
O  6.67358  -0.406143  -1.16613    -0.874316   0.182531   -0.200801   
O  6.5967   -1.01373    0.863629   -0.782116   0.17135     0.0689325  
C  3.86867  -0.388184   1.05656    -0.337324  -0.265585   -1.2879     
C  2.48203  -0.165123   1.01027     1.28956    0.392219   -1.03822    
C -2.42208   0.690646  -0.348102    0.0132921 -0.0550323   0.0638359  
C -3.74645   0.827679  -0.584779   -1.80779    0.197037    0.263531   
H -5.97131  -1.51851   -0.821579   -0.144827   0.0239602   0.030851   
H -7.44814  -0.70447   -1.3296      0.263558   0.660629    0.105154   
H -7.24812  -1.20265    0.341882   -0.932156  -1.01058     0.584751   
H -6.25162   2.33405   -0.421853    0.633372   1.21777    -0.684611   
H -7.83103   1.63819   -0.263765    0.901549  -0.737552    0.304784   
H -6.77603   1.89456    1.17986    -0.307858   0.0620646  -0.302616   
H -5.01558  -0.482809   2.23858     0.467112  -0.5639     -0.143152   
H -2.5513   -0.948614   2.59189    -0.280502  -0.00577659 -0.626848   
H -0.291944 -1.64268   -0.00994954 -0.133713  -0.0465921  -0.314915   
H  0.125867  1.37839   -0.233965   -0.305983   1.05678     0.208547   
H  2.15647   0.293856  -2.33632    -0.0360495  0.186202    0.000233354
H  4.52341  -0.202612  -2.29348    -0.241946  -0.174942    0.703567   
H  4.3964   -0.538373   1.96666     0.114055  -0.107806    0.592477   
H  1.94623  -0.115584   1.92185    -0.44743   -0.0516404   0.539591   
H -1.70005   0.94984   -1.10375    -0.444898   0.510817   -0.223702   
H -4.05006   1.24731   -1.53017    -0.290576   0.225279   -0.0171353  
36
Energy=-230.199223951 Properties=species:S:1:pos:R:3:forces:R:3
C -5.30247     3.8179   -0.734784   -0.180779    1.32706    -0.136947 
N -3.90503     3.97369  -1.03589    -0.930484    0.165757    0.658057 
C -3.41728     5.04048  -1.82804     0.0337177   1.4624      0.218279 
C -3.03134     3.01993  -0.583965    0.957003   -1.98931    -0.0117689
C -2.70985     2.91718   0.775119    1.14477     0.210634   -0.910849 
C -1.94741     1.84036   1.21608     0.760514   -1.11583     1.43058  
C -1.48526     0.80444   0.38494    -2.15132    -2.71236    -2.26807  
C -1.33507    -0.880155  0.168078    3.29407     3.39897     3.85762  
C  0.015456   -1.1212    0.030448   -1.42016    -0.837646    0.677532 
C  0.709002   -2.3165    0.444298   -0.70663    -1.08081    -0.790914 
C  2.02163    -2.65498   0.0388943  -0.977281    0.723761   -0.359707 
C  2.56118    -3.86238   0.340543    1.21851    -0.885862    0.190188 
C  1.88496    -4.79962   1.14127    -0.134287    1.13437     0.238651 
N  2.59392    -5.95161   1.59044     0.0431338  -1.23975     0.564591 
O  3.55357    -6.38124   0.971777   -0.18151     0.786623   -0.441728 
O  2.21422    -6.51844   2.60955    -0.443483    0.625766   -0.199402 
C  0.610386   -4.44497   1.63604     0.53988     0.556488   -0.989987 
C -0.00678416 -3.2564    1.21051     1.7492     -1.13934     0.486268 
C -1.77258     0.973683 -0.979684   -0.134497    0.144307    0.0587931
C -2.53639     1.99     -1.44059    -0.885698    1.63288    -0.214382 
H -5.73447     4.81944  -0.849934   -0.247805   -0.172383    0.0766325
H -5.63217     3.43869   0.23856     0.771253   -0.00626941 -0.0115996
H -5.69221     3.18791  -1.49797    -0.950234   -0.766969   -0.626323 
H -2.78196     4.65387  -2.57893     0.870996   -0.451662   -1.01777  
H -4.14891     5.69728  -2.36335     0.140939   -0.807935    0.800953 
H -2.78637     5.68811  -1.17751    -0.220535    0.159867   -0.33755  
H -2.87873     3.82126   1.3574     -0.19698    -0.66117     0.311951 
H -1.64198     1.81288   2.28009    -0.423309   -0.0583654  -0.524875 
H -1.98021    -1.5706    0.683449   -0.344138    0.337796   -0.40914  
H  0.630503   -0.352151 -0.341832    0.558968    0.817732   -0.34202  
H  2.55488    -1.98376  -0.615573    0.0686582   0.153397    0.112506 
H  3.59414    -4.07677   0.00892553 -0.738925   -0.0806728   0.192935 
H  0.136891   -5.13603   2.28995    -0.426309   -0.300027    0.323864 
H -0.971605   -3.02618   1.58012    -0.548452    0.0414619   0.199551 
H -1.52715     0.139889 -1.61535     0.0873075   0.305008   -0.60237  
H -2.84804     1.96036  -2.47211     0.00389496  0.322092   -0.20355  
36
Energy=-230.171252721 Properties=species:S:1:pos:R:3:forces:R:3
C -2.51795    3.89249   -3.93882   0.541767   -0.776626  -0.0618715 
N -3.37981    3.00835   -3.20314   0.176319    1.38471    0.0274079 
C -4.78107    3.20804   -3.2033   -0.948779    0.373262  -1.11663   
C -2.84889    2.02974   -2.4046    1.23528    -0.69234    1.89944   
C -2.27368    0.877765  -2.95516  -1.17387    -0.0965997  0.899305  
C -1.60452   -0.0145465 -2.12371   1.1189     -1.66029    0.476213  
C -1.4325     0.169321  -0.740193  1.40939     3.20443    1.93642   
C -0.44938    0.062124   0.592492 -1.61993    -5.64444   -2.69604   
C -0.903666  -1.05542    1.26009   1.47115     2.07295   -0.879644  
C -0.131422  -1.8707     2.16432   1.31526    -0.36056    1.40431   
C -0.0861571 -1.63196    3.55819  -0.117194    0.558128  -1.32644   
C  0.755888  -2.32659    4.3634    0.55681    -0.865677   1.50329   
C  1.55733   -3.37329    3.87455  -1.14836     0.368487  -1.01115   
N  2.26786   -4.19334    4.7989    0.748007   -1.19329    1.25828   
O  3.46788   -4.38677    4.69497  -0.385319    0.530954  -0.794851  
O  1.63573   -4.71952    5.70863  -0.341109    0.705414  -0.61769   
C  1.45884   -3.69207    2.50204  -0.0968031   1.19885    0.858954  
C  0.694646  -2.88468    1.6425   -0.210143   -0.302729   1.69854   
C -2.07596    1.30159   -0.213578 -0.101416    0.214369  -0.432281  
C -2.7085     2.20653   -0.994434 -0.888618    0.839224  -1.34924   
H -1.50212    3.48097   -3.89752  -0.152719    0.0927128 -0.0457406 
H -2.44455    4.95039   -3.66431  -0.425214   -0.109331   0.501664  
H -2.87488    3.82169   -4.93823  -0.00331093  0.375943  -1.30371   
H -5.19266    2.84563   -2.29988  -0.477986   -0.472305   1.10196   
H -5.17734    4.24884   -3.31697   0.81754    -0.558619  -0.0807831 
H -5.20941    2.58613   -4.0221   -0.212749    0.374678   0.0919281 
H -2.59917    0.639216  -3.96614   0.755997   -0.0734894  0.15766   
H -1.21861   -0.95474   -2.56333  -0.0125607   0.660356   0.120103  
H  0.586235   0.353787   0.623396 -0.319756    0.387271  -0.173382  
H -1.88555   -1.38849    1.07768  -0.943361   -0.368712  -0.31296   
H -0.649652  -0.807078   3.96472  -0.17218    -0.0696031 -0.00788988
H  0.748311  -2.10977    5.44776   0.196045   -0.182825  -0.698008  
H  2.02291   -4.52443    2.15802   0.275911   -0.367923  -0.423382  
H  0.656212  -3.1339     0.614436 -0.00665372 -0.0390516 -0.697351  
H -1.8637     1.52116    0.819021 -0.518963    0.334055   0.204471  
H -3.0332     3.12791   -0.53874  -0.341397    0.158622  -0.110898  
36
Energy=-230.552108049 Properties=species:S:1:pos:R:3:forces:R:3
C -2.57544   3.68297    3.66354  -0.67165   -0.389941   -0.631589  
N -2.55853   2.31018    4.08934  -0.0164594  0.577271    0.231966  
C -2.65813   1.96682    5.45985   0.642583  -1.11425     0.639315  
C -2.38151   1.30766    3.17238   1.15193   -1.22327    -1.70018   
C -3.40858   0.938087   2.29514   0.25295   -1.24069     0.931471  
C -3.14102   0.0301061  1.27569  -1.02217   -0.563041   -0.473157  
C -1.87828  -0.53976    1.0343    0.829386   3.85453    -2.84535   
C -1.50623  -0.572528  -0.617097  1.0772    -2.23064     2.34655   
C -0.504883 -0.189088  -1.48383  -2.43502   -0.51233     3.0661    
C -0.110024 -0.89946   -2.67441  -0.239442  -1.12813    -1.19019   
C -0.894799 -0.903673  -3.8517   -0.0873731 -0.00870578  1.40908   
C -0.567549 -1.68395   -4.91189   0.0258099 -0.374614   -1.59803   
C  0.607359 -2.45598   -4.93209   0.0293364  1.2563      0.630163  
N  0.998274 -3.07657   -6.15419   0.598478  -1.18343    -0.803086  
O  0.4716   -2.76986   -7.21098  -0.376657   0.520011    0.680324  
O  1.86468  -3.94412   -6.12682  -0.125936   0.436274    0.684324  
C  1.45515  -2.39431   -3.80402  -1.36024    0.152598   -0.151916  
C  1.04908  -1.69874   -2.65251  -0.300764   0.252306   -1.69732   
C -0.889573 -0.195244   1.97087   0.334606  -0.470427   -1.75847   
C -1.10427   0.706774   2.95526  -0.979094   0.80842     1.17605   
H -2.82969   3.69673    2.59671   0.0304273  0.0768274   0.141404  
H -1.69105   4.31711    3.7885    0.366396  -0.514734    0.280668  
H -3.38169   4.10719    4.2124   -0.734706   0.992341    0.334818  
H -2.25839   2.76348    6.02771   0.508206   0.946453    0.838696  
H -3.65045   1.73629    5.92392   0.186948   0.0378389  -0.88507   
H -1.99039   1.09053    5.6239   -0.501157   0.265836    0.160319  
H -4.41153   1.20701    2.62178   0.160575   0.188299   -0.716293  
H -3.98069  -0.305596   0.636613  0.517683   0.480931    0.197518  
H -2.00542  -1.52074   -0.71824  -0.22493   -0.284995   -1.55595   
H  0.057676  0.671327  -1.25685   0.7042     0.883359    0.371771  
H -1.82767  -0.362456  -3.85873   0.0661902  0.187892    0.00586316
H -1.20753  -1.64588   -5.81295   0.482524  -0.23263     0.543487  
H  2.3694   -2.93346   -3.8571    0.517187  -0.284257    0.174702  
H  1.69452  -1.68737   -1.81361   0.334825  -0.0267473   0.623155  
H  0.107928 -0.529411   1.74099   0.295554  -0.0988078   0.195949  
H -0.254845  1.04031    3.52907  -0.0373894 -0.0358538   0.342909  
36
Energy=-230.688434935 Properties=species:S:1:pos:R:3:forces:R:3
C -5.98587   2.26454     0.869961   0.465244    0.100473   0.319512  
N -5.87334   0.842393    1.03868   -1.63084     0.0888338  0.140242  
C -6.94904   0.0978396   1.58142    0.120088   -1.34289    0.773215  
C -4.72277   0.181237    0.69766    2.16911    -0.321848  -0.0664533 
C -4.36472  -0.00615086 -0.643126  -0.22582    -1.37793    0.558656  
C -3.11593  -0.538248   -0.947589  -0.125917   -0.500697  -1.12423   
C -2.14839  -0.886271    0.0117085  1.20919     4.43604   -0.896711  
C -0.636476 -0.48379    -0.521261  -0.746721   -2.31655    2.15555   
C  0.420873  0.363339   -0.265632  -2.44459    -1.59566    0.163041  
C  1.81444   0.0741446  -0.500896   0.239164   -0.724212  -1.25089   
C  2.83484   1.05378    -0.532624  -1.57357    -0.185116  -0.112893  
C  4.10008   0.739064   -0.90685    1.68058     0.0975521 -0.153365  
C  4.48306  -0.582791   -1.19473   -1.32878     0.161254   0.791183  
N  5.8665   -0.870534   -1.38146    1.80345    -0.826089  -0.176878  
O  6.46119  -0.507471   -2.38285   -0.944344    0.408011   0.0917793 
O  6.45425  -1.50553    -0.51234   -0.991561    0.208022  -0.0102299 
C  3.50237  -1.59262    -1.07811   -0.0322592   1.33745   -0.109987  
C  2.16256  -1.25048    -0.828037   2.00519     0.5106     0.287187  
C -2.56584  -0.744066    1.34547    1.90266     0.110287  -0.632088  
C -3.75897  -0.202094    1.67933   -1.74168     0.401749  -0.270712  
H -5.3149    2.73824     1.59685    0.0413601   0.296349   0.0283941 
H -6.96715   2.73707     0.987066   0.0379526  -0.759727   0.00886553
H -5.62392   2.4645     -0.10996    0.303755    0.706208  -0.957849  
H -7.46981   0.719768    2.25886   -0.738846    0.688469   0.901701  
H -7.73382  -0.345356    0.917389   0.775035    0.273925  -0.239112  
H -6.50232  -0.72654     2.18267   -0.45048     0.154209  -0.34581   
H -5.18837   0.055544   -1.35215    0.605695    0.411322  -0.197254  
H -2.87753  -0.746639   -2.00867   -0.0730176   0.431604   0.585507  
H -0.479512 -1.49281    -0.861484   1.1577     -0.0207247 -1.0423    
H  0.228102  1.28272     0.209648  -0.305496    1.04236    0.412763  
H  2.57216   2.08626    -0.364691  -0.0129726   0.0299451  0.202345  
H  4.8647    1.53799    -0.907262  -0.438217   -0.585828  -0.16182   
H  3.81936  -2.59426    -1.23806   -0.0545085  -0.610453  -0.106631  
H  1.44455  -2.02592    -0.767526  -0.377242   -0.436401  -0.0441661 
H -1.80477  -0.897134    2.0917     0.00385762 -0.132112   0.353461  
H -3.9381    0.0246625   2.71785   -0.28317    -0.158429   0.125975  
36
Energy=-230.433297518 Properties=species:S:1:pos:R:3:forces:R:3
C  3.19068    0.669526   3.5435       1.09282    -0.694497   0.305028 
N  3.16146   -0.0211319  2.2825      -0.331768   -0.649007   1.37418  
C  4.33487   -0.52452    1.6711       0.511259   -1.1845    -0.357921 
C  1.9578    -0.152289   1.64125     -1.86697     0.658353  -1.1551   
C  0.972457  -1.02434    2.12047      0.460125   -0.125386  -1.35077  
C -0.290925  -1.01198    1.53821     -1.95417    -0.615231  -0.317654 
C -0.673885  -0.149168   0.495908     0.935428    3.65066   -0.439436 
C -1.82161    0.672901  -0.254495    -1.77788    -5.97853    0.955904 
C -2.47415   -0.281084  -1.0062      -0.065152    2.02247    1.45881  
C -3.81915   -0.143786  -1.50866     -0.840815    0.611231  -1.65809  
C -4.90105   -0.993552  -1.17804      1.77865     0.0113782 -0.162246 
C -6.10698   -0.865043  -1.78561     -1.7157     -0.0183994 -0.305304 
C -6.37075    0.166934  -2.70338      1.4509      0.238227   0.931284 
N -7.71003    0.365058  -3.14911     -1.92865     0.663983  -0.695693 
O -8.15897   -0.241646  -4.10756      0.946887   -0.261014   0.324471 
O -8.40979    1.17452   -2.54982      0.999031   -0.275944   0.178347 
C -5.3329     1.08481   -2.97817     -0.236649   -1.28431    0.459736 
C -4.04494    0.870974  -2.45846     -1.96492    -0.312173   0.533643 
C  0.356901   0.665853  -0.000699752  0.264375    0.0190599  0.550608 
C  1.58716    0.703266   0.559488     1.60113    -0.337691   0.97695  
H  4.05713    0.258796   4.07598     -0.0512946   0.208843   0.229683 
H  2.34184    0.625429   4.23446     -0.176598   -0.404457  -0.684414 
H  3.38676    1.68755    3.30599      0.167628    1.35012    0.270375 
H  4.69733    0.200889   0.993358     0.821904    0.940097  -1.11192  
H  5.21247   -0.806021   2.30656     -1.10664     0.192352   0.0942655
H  4.05019   -1.41458    1.06495      0.275632    0.295364   0.389868 
H  1.3385    -1.82442    2.7614      -0.654462    0.363161   0.228915 
H -1.03515   -1.75699    1.88064      0.372667    0.534344   0.0219474
H -2.31661    1.57432    0.0632398    0.616729   -0.0155729  0.117202 
H -2.00391   -1.20999   -1.1621       0.355869   -0.947235   0.0138334
H -4.72677   -1.82595   -0.514749     0.00754328  0.0905015  0.187543 
H -6.92416   -1.54755   -1.48671      0.496984    0.433111  -0.352018 
H -5.56401    1.8953    -3.62551      0.117352    0.48091   -0.393881 
H -3.28055    1.56277   -2.69851      0.553486    0.330825  -0.208382 
H  0.0583586  1.41036   -0.719105     0.464054    0.114174  -0.357529 
H  2.26988    1.46917    0.228842     0.381201   -0.105226  -0.052248 
36
Energy=-230.481636496 Properties=species:S:1:pos:R:3:forces:R:3
C -1.88783   4.29447   -3.16428     0.52754    -0.222478  -0.496264  
N -0.622792  4.14053   -2.50112     0.143933    0.635429   0.679966  
C  0.508343  4.92243   -2.84192     1.2024     -0.433097  -1.6735    
C -0.460523  3.20222   -1.516      -0.225336   -2.05257    0.829904  
C -1.05306   3.36278   -0.257376    1.46093    -0.0682241  0.344418  
C -0.999334  2.31832    0.659971   -0.29409     0.300996   1.25454   
C -0.404096  1.07014    0.404569   -4.2284     -1.85013   -1.87173   
C -1.37267  -0.270026   0.892361    3.8432      0.814075   0.178232  
C -1.71873  -1.50958    0.397669    1.45795     2.59086    0.432685  
C -1.80663  -2.71741    1.18146    -1.20744    -0.0606749  1.02986   
C -1.41671  -4.00306    0.737609   -0.579958    1.34191   -0.639595  
C -1.65247  -5.10757    1.48887     0.255278   -1.46871    0.450088  
C -2.21125  -5.0254     2.77646     0.602201    1.12054   -0.00115972
N -2.24537  -6.18687    3.60214    -0.044142   -1.24241    0.26118   
O -2.40458  -6.11327    4.80941    -0.111587    0.930578  -0.287376  
O -2.08533  -7.27892    3.06748     0.00140508  0.540693  -0.400799  
C -2.52192  -3.74229    3.27868     0.144376   -0.272403  -1.23656   
C -2.40908  -2.61309    2.44993     0.796242   -1.88823    0.605029  
C  0.234149  0.967885  -0.842662   -0.648952   -1.26678    0.802675  
C  0.176451  1.94968   -1.77084     0.0292575   1.63348   -0.560647  
H -1.8615    3.66092   -4.05921    -0.266261   -0.0170698 -0.255297  
H -2.19849   5.29314   -3.48993     0.550538    0.082878   0.35756   
H -2.61892   3.90949   -2.49455    -0.807758   -0.28671    0.426056  
H  0.239918  5.94461   -2.8479     -0.336711    1.40206   -0.00433587
H  1.45123   4.86363   -2.24131    -1.16235    -0.603339  -0.151761  
H  0.753585  4.64998   -3.89372     0.511965    0.324047   0.162677  
H -1.3081    4.38836    0.00353993 -0.552081   -0.505315   0.127972  
H -1.40922   2.48785    1.67457    -0.0674862  -0.13873   -0.700827  
H -1.07617  -0.13643    1.9184     -0.858585   -0.762407   0.808718  
H -1.85133  -1.61999   -0.640855    0.087427   -0.123612  -1.17      
H -1.02859  -4.11417   -0.26251     0.209055    0.0611516  0.00293195
H -1.32107  -6.08937    1.10267    -0.376654    0.570911   0.364338  
H -2.88566  -3.68916    4.27579    -0.287554    0.196191   0.512078  
H -2.66966  -1.66642    2.84541    -0.277651    0.591747   0.131764  
H  0.596771 -0.0121513 -1.10257     0.266254   -0.115488  -0.201343  
H  0.548131  1.7331    -2.75926     0.243043    0.240817  -0.111488  
36
Energy=-231.434733104 Properties=species:S:1:pos:R:3:forces:R:3
C -6.2253      1.73404    0.40476   -1.36763   -0.288352  -0.334421   
N -6.03297     0.30951    0.440979  -0.173696   0.132203  -0.906245   
C -7.09561    -0.60353    0.648606   0.0644745 -1.15992    0.348687   
C -4.76406    -0.18184    0.280784   2.30342   -0.386035   0.408296   
C -4.12332    -0.142505  -0.963774  -0.183497  -1.37612    0.339443   
C -2.78241    -0.502306  -1.05219   -0.221482  -0.217088  -1.06954    
C -1.99173    -0.88637    0.0454577 -0.141875   3.7444    -1.36634    
C -0.503696   -0.550148  -0.21802    0.350086  -1.00191    1.80241    
C  0.383187    0.503687  -0.279904  -2.54126   -2.01437    0.336431   
C  1.822       0.405102  -0.302269   0.808077  -1.21306   -0.26883    
C  2.64804     1.19924   -1.13229   -1.38968   -0.469275   0.175706   
C  3.98061     0.964945  -1.2286     1.55696    0.488585  -0.143258   
C  4.6217     -0.0131707 -0.448128  -1.20653    0.709958   0.693897   
N  6.04624    -0.0583972 -0.434259   1.62917   -0.770789  -0.206047   
O  6.70806     0.966055  -0.406771  -1.02423    0.223766  -0.0652258  
O  6.603      -1.15039   -0.474625  -0.869263   0.0514009  0.201114   
C  3.8313     -0.755085   0.457381  -0.230952   0.550413  -1.25248    
C  2.43348    -0.610954   0.457054   1.58277    0.910901  -0.443331   
C -2.68314    -0.975007   1.26509    2.27498    0.236723  -0.310662   
C -3.97711    -0.60421    1.39516   -1.63665    0.428342  -0.683506   
H -7.30538     1.87505    0.27622    0.125189   0.283509   0.0183615  
H -5.731       2.35017   -0.35416    0.225599  -0.677106  -0.128716   
H -5.94682     2.08807    1.36827    0.290543   0.863422   0.941807   
H -7.77809    -0.163898   1.32526   -0.993126   0.444736   0.908062   
H -7.71605    -0.96613   -0.209763   0.754291   0.351822  -0.0524745  
H -6.66525    -1.49371    1.16148   -0.332136   0.326883  -0.420589   
H -4.78879    -0.0618373 -1.82143    0.561232   0.498606  -8.57444e-06
H -2.31153    -0.534755  -2.05387   -0.267507   0.286033   0.628097   
H -0.164921   -1.56401   -0.0922065  1.5511    -0.292263  -0.474675   
H  0.00427442  1.48537   -0.247881  -0.534813   1.04466   -0.290341   
H  2.18876     1.92764   -1.78169   -0.055118   0.144498   0.103063   
H  4.58557     1.61858   -1.88413   -0.284198  -0.585743   0.393407   
H  4.33738    -1.44744    1.08498    0.0908484 -0.468132   0.39598    
H  1.8638     -1.19563    1.13093   -0.404311  -0.373842   0.355449   
H -2.07456    -1.15703    2.13458   -0.0483692 -0.219452   0.340113   
H -4.38816    -0.544718   2.38991   -0.262421  -0.207411   0.0263608  
36
Energy=-229.652911045 Properties=species:S:1:pos:R:3:forces:R:3
C -5.04193   -2.58909  -2.7694     0.41892   -0.398539   0.628389 
N -5.30962   -2.0932   -1.44705    0.534228   0.326688   0.217155 
C -6.62351   -1.92663  -0.944243  -1.26542    1.56994   -0.851611 
C -4.27796   -1.68024  -0.645572   1.97475    1.42083    0.461637 
C -3.41832   -2.60337  -0.0373979 -0.644615   0.790614   1.18837  
C -2.29096   -2.14437   0.636169   1.08604   -0.696893   0.749275 
C -1.92293   -0.790592  0.732793   2.30442    1.26904   -4.26188  
C -0.307873  -0.189362  0.22979   -2.51032    0.415908   3.93622  
C  0.0695785  1.1298    0.0945262 -1.71266   -3.24272    0.903324 
C  1.3046     1.6727    0.604125   1.96074    0.385132  -0.721153 
C  1.4302     2.41742   1.8006    -1.26165   -0.483719  -1.32101  
C  2.61036    2.98438   2.15512    1.33549    0.707519   0.881423 
C  3.78358    2.78965   1.40513   -1.26539   -1.08825   -0.364801 
N  5.02401    3.24318   1.94104    2.02289    0.36594    0.549544 
O  5.34189    4.42029   1.90062   -0.981697  -0.224198  -0.29333  
O  5.78054    2.41778   2.44146   -0.925652  -0.161214  -0.468585 
C  3.70259    1.97142   0.256624  -0.74948    0.789621   0.85314  
C  2.45577    1.49999  -0.188214   0.884587   0.516882   1.73648  
C -2.84058    0.109524  0.16614    1.0331     0.106281   0.195769 
C -3.92978   -0.300699 -0.522428  -1.37435   -0.92538   -0.312064 
H -4.00044   -2.93233  -2.79075   -0.17686    0.0562143 -0.0001083
H -5.18396   -1.94746  -3.64578   -0.213428   0.524044   0.37819  
H -5.68198   -3.43413  -2.85596   -0.543538  -0.988288  -0.646728 
H -7.11292   -2.86286  -0.91457   -0.727734  -1.33706    0.0697278
H -6.79929   -1.46454   0.0601454  0.968666  -0.191272  -0.901588 
H -7.15697   -1.31078  -1.70372   -0.359825  -0.0013938  0.507678 
H -3.82388   -3.60776   0.0705302  0.701331   0.0451433 -0.248947 
H -1.66191   -2.88156   1.17189   -0.221434   0.316178  -0.585444 
H  0.282826  -0.888368  0.796345   0.844133   0.0322928 -0.415595 
H -0.611362   1.80867  -0.334153  -0.72231    0.814142  -0.26095  
H  0.544619   2.62919   2.37864   -0.0408336 -0.195352   0.109919 
H  2.66049    3.54968   3.10425    0.048477  -0.259275  -0.702982 
H  4.60826    1.78204  -0.266104   0.366149  -0.179497  -0.478405 
H  2.42168    0.907057 -1.06443   -0.105164  -0.298535  -0.598343 
H -2.52399    1.13811   0.129971  -0.31597    0.237322   0.0404832
H -4.49333    0.440826 -1.06517   -0.365589  -0.0181543  0.026808 
36
Energy=-232.894827606 Properties=species:S:1:pos:R:3:forces:R:3
C  6.16191  -1.15712    2.41275  -0.0884369  -0.0433655    0.221083 
N  4.85744  -0.975007   3.04518   1.99299    -1.42333      1.07892  
C  4.99857  -0.361789   4.32884   0.776332    1.05816     -0.239545 
C  3.75921  -0.805202   2.29009  -1.34429     0.0753764   -1.192    
C  3.26533   0.486068   2.04219   0.243761    0.939038     1.59821  
C  2.25648   0.735366   1.17838  -1.09607    -0.103133    -0.155785 
C  1.53628  -0.332598   0.625523 -0.19603     1.59359     -0.651595 
C  0.371896 -0.16738   -0.219542  0.516875   -0.829183     0.446544 
C  0.13975   0.830074  -1.06185  -0.613647    0.197299    -0.452533 
C -1.03613   0.897722  -1.88585  -0.445956   -0.206387    -0.38324  
C -2.14435   0.0408094 -1.76916   0.07981    -0.555272     0.358917 
C -3.18727   0.0955258 -2.66398  -0.468306    0.299806    -0.163146 
C -3.18133   1.06346   -3.67184   0.266228    0.618606    -0.0945085
N -4.29157   1.11166   -4.59252   0.664965    0.512726    -0.715303 
O -5.23859   0.376791  -4.44315  -0.185118   -0.357688     0.507029 
O -4.19362   1.876     -5.54384   0.127923    0.00485048   0.377597 
C -2.12577   2.01594   -3.76672  -1.16228    -0.774074     0.269299 
C -1.08296   1.87579   -2.87991   0.469471    1.23905     -0.470866 
C  1.97878  -1.57675    0.895899  0.580619   -2.53201      0.7404   
C  3.07263  -1.87807    1.7184   -0.367417    0.746007    -1.18445  
H  6.0448   -1.51642    1.42057  -0.306517   -0.871687    -0.813281 
H  6.47013  -0.136203   2.24654   1.18795     0.461992     0.192338 
H  6.94487  -1.80001    2.93475  -1.30162     0.926356    -0.238779 
H  5.98717   0.186904   4.36118  -1.15921    -0.082053     0.24423  
H  5.03172  -1.15657    5.01473   0.368396   -1.08558      1.35749  
H  4.1431    0.23422    4.63518   0.1101      0.388855    -0.308859 
H  3.58447   1.31416    2.7163    0.280926   -0.580831    -0.935747 
H  1.88288   1.72101    1.01578   0.0012293   0.542398    -0.0449398
H -0.28655  -1.03151   -0.220893 -0.0386948   0.198681     0.129962 
H  0.84056   1.60986   -1.26232   0.402651    0.362065     0.310001 
H -2.17584  -0.707588  -0.967887 -0.00497299  0.409273    -0.390346 
H -4.08903  -0.524974  -2.59153   0.599331    0.099907     0.0314732
H -2.22832   2.85995   -4.44888   0.199243   -0.48364      0.0869133
H -0.270914  2.62797   -2.93729  -0.470952   -0.615133     0.0729207
H  1.41256  -2.40096    0.473407  0.120883   -0.1298       0.0745853
H  3.36955  -2.90838    1.77615   0.259833   -0.000859356  0.337017 
36
Energy=-232.185476307 Properties=species:S:1:pos:R:3:forces:R:3
C -1.55885   -1.31411   -4.65895   -0.542359   -1.06982    0.61921  
N -0.118995  -1.47228   -4.43889   -2.31513    -0.709074  -1.96268  
C  0.611913  -1.25094   -5.64923    1.18844    -0.532787   0.323897 
C  0.338614  -1.18337   -3.20916    1.07649     0.610444   1.90711  
C  0.851895   0.0935707 -2.92857    0.846357    0.372138  -1.44424  
C  1.19257    0.49301   -1.68338    0.738777   -0.130678   0.950026 
C  1.21243   -0.439054  -0.636609  -0.109394    1.65656    0.0297564
C  1.67245   -0.131012   0.701584   0.0310334  -0.280481   0.410533 
C  1.48036    1.00012    1.36636    0.0225765   0.668056  -0.253715 
C  1.92455    1.36798    2.69353    0.854685   -0.978302   1.31644  
C  3.26997    1.56083    3.05229    0.211386   -0.220181  -0.689803 
C  3.65359    1.64065    4.37057   -0.00849247  0.437394   0.769128 
C  2.68338    1.59543    5.37524   -1.22982    -0.250828   0.0957365
N  3.08103    1.6513     6.76228    1.04724     0.720091  -0.252823 
O  2.26184    1.71067    7.64805   -0.59884    -0.248784  -0.212736 
O  4.28473    1.7314     6.97087   -0.21459    -0.24159   -0.10535  
C  1.29868    1.50015    5.05281    1.40026     0.498742   0.274457 
C  0.980267   1.36626    3.72081   -1.37707     0.349626   0.109698 
C  0.762446  -1.67971   -0.91068   -0.523661   -2.44406   -0.396483 
C  0.320069  -2.11311   -2.16777   -0.217088    1.03196    0.775677 
H -1.7215    -0.934851  -5.63718   -0.206001    0.919688  -0.693035 
H -1.81219   -2.35653   -4.77768   -1.42011    -0.479184   0.445147 
H -2.23909   -0.749346  -3.93984    1.39167    -0.814257  -0.492646 
H  1.2956    -2.13079   -5.84383   -0.818653    0.768518  -0.151296 
H  1.19985   -0.412827  -5.41445    1.63842     1.23313   -0.335083 
H  0.0194099 -0.943435  -6.50671   -0.0916922  -0.618177   0.0347827
H  1.16745    0.737303  -3.78183   -0.868297   -0.251829   0.687648 
H  1.59723    1.46103   -1.4918     0.0914028   0.554829  -0.0310636
H  2.09843   -0.987359   1.21684    0.273031    0.201131   0.0231788
H  0.892148   1.81054    0.996747  -0.383317    0.294795  -0.906958 
H  4.0405     1.62392    2.2742    -0.434136   -0.0923895  0.291486 
H  4.68363    1.82849    4.69791   -0.427789   -0.276024  -0.360584 
H  0.556876   1.63804    5.83953    0.270211   -0.366908  -0.291372 
H -0.0969322  1.31349    3.46522    0.778579   -0.107852   0.0344599
H  0.788373  -2.40079   -0.0996298 -0.084093   -0.132022  -0.0994225
H -0.0948407 -3.10191   -2.22396    0.00998019 -0.071878  -0.419085 
36
Energy=-232.079031298 Properties=species:S:1:pos:R:3:forces:R:3
C  6.71785   -0.780181  -0.495053  -1.04564   -0.320163  -0.338715 
N  5.85762   -1.07125    0.653562   2.82151   -0.404722  -0.476988 
C  6.60233   -0.968546   1.86957    0.388673   1.41486    0.0836933
C  4.55544   -0.746752   0.589236  -2.21086    0.719447  -0.227491 
C  4.10991    0.488303   1.08812    1.06626    0.242782   1.5087   
C  2.84509    0.935307   0.925188  -1.06523   -0.355622   0.518073 
C  1.86921    0.0793558  0.396153   0.215711   2.00501   -0.175568 
C  0.492784   0.52837    0.285871  -0.380836  -0.38524    0.571937 
C -0.325853   0.211394  -0.707937  -0.906364  -2.3962    -0.0538745
C -1.79045    0.29285   -0.709283  -0.420281   1.7102     0.209016 
C -2.85156   -0.609965  -0.896482   1.30122   -0.633114  -0.279489 
C -4.15107   -0.172872  -1.00426   -0.832452   0.692999   0.35041  
C -4.43537    1.18769   -0.860223   0.996897   0.669476   0.443206 
N -5.79845    1.65167   -0.961395  -0.857486   0.0757339 -1.07057  
O -6.56771    1.46369   -0.0492006  0.327969  -0.143836   0.449989 
O -6.14449    2.15378   -2.02297    0.651393  -0.107666   0.50429  
C -3.40221    2.12548   -0.571153  -1.38078   -0.972615  -0.0813741
C -2.11602    1.63799   -0.531537  -0.23345    1.3595     0.589781 
C  2.2829    -1.1256    -0.0440354  0.332713  -2.24363   -0.821738 
C  3.60065   -1.59692    0.0281038 -0.595029   1.14756   -0.307856 
H  7.45024   -1.54722   -0.544987   1.13177   -0.559631   0.254765 
H  6.05811   -1.04701   -1.3065    -0.0670986  0.674941  -0.861703 
H  7.24172    0.22257   -0.632348  -1.05159   -0.848937   0.561351 
H  7.38313   -0.160317   1.74086   -0.723199  -0.507605   0.701966 
H  7.08902   -1.89288    1.97892    1.12411   -1.30524    0.267401 
H  5.9935    -0.867454   2.764     -0.141457   0.508285  -0.104234 
H  4.76345    1.03754    1.80453   -0.176621  -0.184596  -1.11586  
H  2.51995    1.86858    1.32619    0.0243389  0.552025   0.132735 
H  0.0887505  0.983159   1.18598    0.0427271  0.290543  -0.187544 
H -0.04594   -0.410667  -1.52896    0.918104  -0.175282  -0.488099 
H -2.64739   -1.68394   -0.985968  -0.0151296  0.484833   0.0342847
H -5.01449   -0.840908  -1.11224    0.64799    0.107826  -0.0899741
H -3.6694     3.14585   -0.296058   0.192814  -0.299997  -0.370462 
H -1.31269    2.361     -0.285783  -0.558595  -0.581256  -0.302861 
H  1.52236   -1.78877   -0.444298   0.118208  -0.116282  -0.0119222
H  3.80692   -2.54057   -0.440935   0.359682  -0.114388   0.18473  
36
Energy=-232.065502377 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69623   -1.56296    0.376462  -0.936567    0.073353   0.499032 
N  6.02285   -0.339809  -0.0627343  2.92265    -0.542121   0.0438088
C  6.77486    0.284326  -1.1062    -0.172489   -0.875748  -1.06671  
C  4.68205   -0.268427  -0.0151948 -2.35686    -0.0688953  0.0421567
C  3.91682   -0.596282  -1.14642    1.05182     0.700411  -1.35086  
C  2.56856   -0.68454   -1.12312   -1.13021     0.643879   0.214793 
C  1.8652    -0.266031   0.0148571 -0.0746951  -1.14265   -0.945342 
C  0.41673   -0.338658   0.109339  -0.986128    0.153406  -0.757737 
C -0.334119   0.749417   0.212373  -0.16621     1.40624    0.243099 
C -1.77899    0.967266   0.235971  -1.13213    -1.94585    0.200119 
C -2.56197    1.49287    1.27844    1.0662      0.17508    0.26767  
C -3.92564    1.31677    1.30656   -1.04071     0.0559654 -0.528275 
C -4.55831    0.66006    0.247707   0.82306    -0.227766  -1.06944  
N -5.98976    0.474202   0.264007  -0.887465   -0.538533   1.03004  
O -6.71121    1.28985   -0.258908   0.387643    0.246304  -0.412616 
O -6.42313   -0.479625   0.897426   0.639515    0.311094  -0.391072 
C -3.81505    0.198196  -0.87687   -1.07291     0.946947   1.05255  
C -2.44869    0.351852  -0.822213   0.00292879 -0.350156  -1.23522  
C  2.59469    0.0926128  1.09005    0.984102    1.00313    1.91585  
C  3.99503    0.117927   1.13719   -0.831108   -0.781088  -0.500841 
H  7.459     -1.27778    1.05771    1.28316     0.309393   0.360131 
H  5.9524    -1.98333    1.03592   -0.214648   -1.02555   -0.0483058
H  7.13853   -2.31007   -0.361778  -0.971333    1.09036    0.403372 
H  7.19264   -0.527101  -1.7744    -0.381655    1.02105    0.0196718
H  7.57303    0.768957  -0.625277   1.53376     0.623291   0.506155 
H  6.24738    1.07435   -1.63394   -0.342556   -0.35254   -0.243308 
H  4.41746   -0.600386  -2.14209   -0.197084   -0.614689   0.933281 
H  2.00277   -0.917899  -1.99658   -0.154631   -0.261358  -0.492144 
H -0.0581241 -1.30086   -0.0608174  0.0791432  -0.0170471  0.291786 
H  0.0560952  1.74239    0.17874    1.29715     0.446979   0.400065 
H -2.08298    2.03311    2.10417   -0.134982   -0.319036  -0.371851 
H -4.58163    1.74011    2.0772     0.590933   -0.242612  -0.157364 
H -4.34763   -0.154639  -1.7601     0.289237   -0.129407   0.406925 
H -1.86993    0.0130587 -1.70467   -0.287378    0.158418   0.757657 
H  2.0461     0.424912   1.96587    0.123501   -0.0223386  0.0876452
H  4.44664    0.338936   2.086      0.396967    0.0920869 -0.104722 
36
Energy=-232.399156878 Properties=species:S:1:pos:R:3:forces:R:3
C -0.780303   5.30881  -1.38653   -0.184245   -0.191343  -0.154817 
N -1.39971    3.99719  -1.21095   -1.98489     2.30504    0.98901  
C -2.57793    3.87405  -2.01143    0.82737    -0.226534  -1.32627  
C -0.65027    2.93027  -0.886695   1.30571    -1.3709     0.643486 
C -0.214415   2.04368  -1.88506   -1.55053    -0.0229703 -1.16819  
C  0.656636   1.03814  -1.64781    0.205065   -1.044      0.66086  
C  1.02126    0.732342 -0.329325   1.02564     0.104154  -1.28009  
C  1.95704   -0.335436 -0.0173839 -0.407927   -0.204707  -0.751469 
C  1.66823   -1.28487   0.862076   0.0847167  -0.476566  -1.29153  
C  2.50742   -2.45299   1.0088     0.858201   -0.906057   0.791255 
C  3.10401   -3.2671    0.0303524 -0.631101    0.766208  -0.512104 
C  3.85094   -4.36894   0.375954   0.662247   -0.646372   0.631009 
C  4.07906   -4.65204   1.72522   -0.406213    0.944155   0.834045 
N  4.86325   -5.80426   2.10134    0.00547765 -1.2904    -0.56327  
O  6.02187   -5.67217   2.41656    0.0140081   0.590939   0.243683 
O  4.32962   -6.90099   1.99535   -0.118066    0.775856   0.060174 
C  3.57595   -3.7974    2.7484     0.897179   -0.870947  -1.10606  
C  2.78872   -2.74362   2.34424   -0.0179496   0.234936   1.22655  
C  0.569483   1.55411   0.638876  -0.980267    1.14682    1.98729  
C -0.267117   2.6584    0.428048   1.08821    -0.581479  -0.502954 
H  0.0598365  5.40385  -0.744376   0.530178    0.0896431  1.09259  
H -0.312661   5.20746  -2.35398   -0.0102954   0.922183  -1.00654  
H -1.42145    6.24448  -1.27581    0.432417   -1.59567   -0.243197 
H -2.29417    4.09393  -3.08409   -0.689642   -0.504034   0.492631 
H -3.22655    4.62778  -1.67319   -1.04715     1.24356    0.189605 
H -3.1308     2.94882  -1.87303    0.514966   -0.297605  -0.228815 
H -0.744464   2.04721  -2.86539    0.798668    0.485471   0.612358 
H  0.963104   0.363711 -2.4151     0.17148    -0.180073  -0.516025 
H  2.84012   -0.436988 -0.641982  -0.0319044   0.157208   0.156926 
H  0.72898   -1.36034   1.36358   -0.275645    0.40793    0.46616  
H  2.95546   -3.04328  -1.03311    0.0134086  -0.0355416  0.510202 
H  4.36662   -5.01067  -0.349097  -0.514653    0.381322   0.137121 
H  3.90846   -3.94256   3.77631   -0.373648   -0.0345796 -0.338373 
H  2.41368   -2.06481   3.1361     0.139196   -0.465528  -0.643361 
H  0.846539   1.30816   1.65926   -0.0245774   0.158129   0.0433069
H -0.478589   3.27883   1.27856   -0.325449    0.231748  -0.135191 
36
Energy=-231.755967943 Properties=species:S:1:pos:R:3:forces:R:3
C  6.53935    1.33414    1.16348   -0.215087   0.0962109   0.0442194 
N  5.80946    0.119194   1.51874    3.75776   -0.681601   -0.411205  
C  6.33053   -0.458725   2.71898   -1.4961     0.294439    1.01813   
C  4.52955   -0.042232   1.1434    -1.82576   -0.172631   -0.805815  
C  3.48829    0.259057   2.03657    0.83039   -0.501605    1.55311   
C  2.18573    0.256923   1.67677   -0.844786  -0.827076   -0.404596  
C  1.81452   -0.232609   0.416839  -0.257748   1.35461     1.50812   
C  0.41967   -0.355409   0.0412536 -0.640994  -0.571179   -0.63045   
C -0.284652   0.516918  -0.666752   0.374782   0.653984   -2.46057   
C -1.55998    0.325215  -1.37229   -0.984145  -0.799914    1.5372    
C -2.1167     0.763462  -2.5864     1.38801    0.576869    0.166721  
C -3.45185    0.587174  -2.86515   -0.817044  -0.544848    0.108989  
C -4.26168   -0.0983787 -1.95581    0.591957   0.0884008   0.752706  
N -5.66286   -0.251317  -2.2673    -0.774356  -1.30361     0.0720286 
O -6.44567    0.65734   -2.12327    0.548915   0.456691    0.00118266
O -6.00962   -1.37033   -2.62278    0.424517   0.364585    0.0932306 
C -3.71753   -0.645963  -0.758113  -0.799778   0.168574   -1.5082    
C -2.38938   -0.388573  -0.506503  -0.849149  -1.12798     0.738583  
C  2.80906   -0.565743  -0.429757   1.31256   -0.831565   -1.66153   
C  4.17584   -0.498921  -0.127659  -1.09778    0.792345    0.186757  
H  6.29897    1.61937    0.169444   0.0163756 -0.0610747  -1.26581   
H  6.02442    2.08515    1.74291    0.577717   1.02381     0.699647  
H  7.67316    1.3562     1.27652   -1.65623   -0.436703    0.0988599 
H  5.55125   -0.316897   3.52647    0.99223   -0.715057   -0.293287  
H  7.17014    0.126808   2.9544     1.07374    0.691687    0.821816  
H  6.71304   -1.47249    2.6361    -0.615057  -0.369451   -0.159363  
H  3.72348    0.318561   3.1243    -0.107811   0.617559   -0.976944  
H  1.40713    0.471484   2.37337   -0.272728   0.255331    0.42145   
H  0.0107997 -1.34414    0.229694  -0.0961753  0.0201822   0.10927   
H  0.120377   1.4221    -1.0617     0.953417   0.670984    0.403607  
H -1.48839    1.28077   -3.32175   -0.204987  -0.222611    0.36282   
H -3.92273    0.877137  -3.81258    0.492393   0.122096    0.45595   
H -4.32695   -1.31771   -0.153487   0.17567    0.477736   -0.041477  
H -1.95799   -0.831194   0.413531  -0.429497   0.509381   -0.675228  
H  2.51694   -0.953161  -1.40084    0.129757  -0.00413732 -0.0643617 
H  4.86215   -0.71043   -0.92595    0.345028  -0.0644284   0.204429  
36
Energy=-232.353752905 Properties=species:S:1:pos:R:3:forces:R:3
C  5.96361  -1.67425  -2.56265      0.458276  -0.813219   0.491775 
N  5.70154  -1.34652  -1.16051      1.19502   -2.15487   -0.710936 
C  6.80357  -0.742832 -0.477649    -0.73157    1.55243   -0.497166 
C  4.42756  -1.07814  -0.828776    -2.24757    0.464605   0.732782 
C  3.98479   0.252172 -0.745182     1.47207    0.76299    0.70616  
C  2.68876   0.586625 -0.559313    -1.02187   -0.0520484  1.03134  
C  1.75094  -0.410668 -0.257995    -0.0359302  1.32068   -0.737201 
C  0.343492 -0.175321  0.000599803 -0.575184   0.533457  -0.203854 
C -0.113766  0.79741   0.777132     0.208055   0.312025   0.416833 
C -1.47564   1.1126    1.15462     -1.6854    -0.736612  -0.562656 
C -2.26227   0.329627  2.0173       0.590166  -0.488985   0.041489 
C -3.62028   0.522118  2.11808     -0.671015   0.532107   0.258911 
C -4.22529   1.55751   1.40071      0.327589   0.777501  -0.937288 
N -5.65481   1.74534   1.4805      -0.072566  -0.317844   1.25147  
O -6.21265   2.60885   0.846188     0.403686   0.172855  -0.513058 
O -6.23994   1.04321   2.29503      0.137749  -0.0461972 -0.310208 
C -3.45088   2.4377    0.590771    -0.735673  -0.687623   1.14262  
C -2.10719   2.1608    0.484244     0.399635   1.2487    -0.498066 
C  2.18031  -1.68787  -0.292951     0.652406  -2.43538    0.0357215
C  3.49663  -2.08454  -0.564586    -0.929189   0.862627  -0.448037 
H  6.02503  -0.796812 -3.15726     -0.538792   1.16611   -0.807107 
H  7.00172  -1.95401  -2.46798      0.322487  -1.0892    -0.816233 
H  5.32523  -2.43755  -3.11821      0.668437   0.8725     1.36237  
H  6.73372   0.373834 -0.643843     0.539445  -0.695463   0.696577 
H  7.65998  -1.10345  -0.96728      1.43908   -0.156963  -0.537154 
H  6.933    -1.03582   0.560765    -0.680816   0.243718   0.164965 
H  4.74654   1.05875  -0.639423    -0.620587  -0.631851  -0.746035 
H  2.37335   1.60245  -0.480973    -0.0494092  0.555405  -0.137082 
H -0.358066 -0.777248 -0.570165     0.0475221 -0.288916   0.444595 
H  0.506936  1.5519    1.20709      1.03426    0.0914003  0.230736 
H -1.79803  -0.470626  2.60654     -0.127782   0.36691   -0.363803 
H -4.2684   -0.036982  2.80421      0.460211   0.042553  -0.420524 
H -3.91654   3.3339    0.180662     0.149608  -0.506488  -0.108874 
H -1.49853   2.85613  -0.127735    -0.315873  -0.634694   0.345609 
H  1.45308  -2.45627  -0.0498175    0.103878  -0.126117  -0.0494756
H  3.68037  -3.13924  -0.647455     0.429651  -0.0160983  0.0508081
36
Energy=-231.943428455 Properties=species:S:1:pos:R:3:forces:R:3
C  6.6106    0.827806   -1.35782   -0.441455    0.221423    0.583966 
N  5.65037  -0.10396    -1.94769    2.96756     0.0615887  -2.01068  
C  6.3107   -1.31208    -2.33386   -0.327067   -0.884757    1.32594  
C  4.36289  -0.0926859  -1.56379   -1.99106     0.187893    0.731865 
C  3.91612  -0.972966   -0.564669   1.03945    -1.4903     -0.347242 
C  2.67504  -0.914825   -0.0331965 -1.16779    -0.0984015  -0.219582 
C  1.7145   -0.0684676  -0.604092   0.296212   -1.11227     1.52416  
C  0.332971 -0.0369726  -0.170427  -0.498119    0.33326    -0.295782 
C -0.109096  0.112131    1.0708     0.223596    2.14653     1.01043  
C -1.47148   0.455996    1.49251   -1.02346    -1.26501    -0.584674 
C -2.06579   1.48037     2.24983    1.48241     0.139357   -0.0022273
C -3.39038   1.42237     2.61515   -0.951252   -0.304788   -0.207858 
C -4.18208   0.359352    2.17253    0.788221   -0.658676   -0.241245 
N -5.56333   0.312808    2.58951   -1.24551    -0.0661217  -0.918543 
O -5.89221  -0.184511    3.64009    0.680921    0.0450334   0.189517 
O -6.37522   0.748595    1.78344    0.54567    -0.00497431  0.193071 
C -3.64508  -0.649218    1.32115   -1.00327     1.24332     0.732322 
C -2.3012   -0.568957    1.03642   -0.844935   -0.864829   -0.871902 
C  2.12651   0.747954   -1.5943     0.33641     1.33148    -2.028    
C  3.42556   0.780533   -2.11892   -0.543185    0.0178156   1.26031  
H  6.59483   1.72317    -1.92819    0.417137    0.940753   -0.957644 
H  6.10644   1.1298     -0.452542   0.57106     0.101991    1.05868  
H  7.69762   0.521686   -1.20461   -1.77066    -0.128828   -0.144746 
H  6.54155  -1.89141    -1.39018   -0.0774719  -0.25234    -1.02429  
H  7.21532  -1.0062     -2.77126    1.38781     0.192634   -0.526743 
H  5.81035  -1.89061    -3.10577   -0.520981   -0.147098    0.403811 
H  4.53597  -1.86948    -0.332151  -0.174817    1.10809     0.215206 
H  2.34743  -1.60302     0.712834  -0.00266643 -0.339939    0.440974 
H -0.371217  0.00512641 -0.996636  -0.120507   -0.0230413   0.0958056
H  0.529148  0.282498    1.90926    1.02068    -0.270466    0.210223 
H -1.46375   2.3344      2.58344   -0.194293   -0.403181   -0.18289  
H -3.90697   2.21411     3.17168    0.586322   -0.318372   -0.129351 
H -4.31885  -1.3677      0.854211   0.346952    0.0675035   0.374342 
H -1.88525  -1.33976     0.357215  -0.244807    0.549037    0.618601 
H  1.37726   1.39493    -2.03981    0.100879    0.0802408  -0.108915 
H  3.63862   1.54197    -2.84545    0.352025   -0.134542   -0.166914 
36
Energy=-232.660918795 Properties=species:S:1:pos:R:3:forces:R:3
C  2.37867   -4.19805   3.67675    0.286869    0.463894  -0.920106  
N  1.26831   -3.94102   2.75719    0.404968   -2.53514    1.57232   
C  0.0359307 -4.4253    3.29667   -0.326898    1.32606    0.984549  
C  1.31745   -2.84939   1.9755     0.177935    2.06335   -1.31141   
C  0.713448  -1.65271   2.39487   -1.47608    -0.718852   0.842608  
C  0.849244  -0.485815  1.727     -0.272201    0.666536  -1.22205   
C  1.46473   -0.47446   0.46767   -0.0115328   0.664827   1.37145   
C  1.65451    0.728138 -0.324333  -0.181736    0.570992   0.331609  
C  0.754216   1.14736  -1.20297    0.118234    0.348072  -0.332735  
C  0.903587   2.32833  -2.00978    0.365417    0.97551   -0.200504  
C  2.14237    2.91811  -2.31579    0.429753   -0.307562   0.401919  
C  2.21676    4.1261   -2.96896   -0.106467    0.438077  -0.664152  
C  1.04311    4.75217  -3.3971    -1.17757    -0.0575556  0.335642  
N  1.12356    6.03604  -4.05306    0.730005   -0.357364  -1.0046    
O  0.204758   6.81988  -4.0289    -0.436656   -0.269779   0.487397  
O  2.14238    6.23408  -4.70237   -0.00603006 -0.0526277  0.386774  
C -0.228504   4.14166  -3.19537    1.33419     0.558998  -0.357484  
C -0.244352   2.96239  -2.48642   -1.30091    -0.352778  -0.356243  
C  2.0079    -1.63133   0.0393754  0.817101   -1.92121   -1.10758   
C  1.96414   -2.84525   0.738147   0.159936    1.1955     0.359789  
H  2.42371   -5.24689   3.83528   -0.269718   -1.07587    0.562345  
H  3.21628   -4.03506   3.01587    0.84836     0.626363   0.389351  
H  2.47612   -3.68015   4.68724   -0.507291   -0.10605   -1.34345   
H -0.133258  -3.90894   4.28874   -0.574473   -0.474529  -0.722315  
H  0.190626  -5.44931   3.47185    0.111925   -1.51673    0.554814  
H -0.811744  -4.38437   2.61795    0.0458389   0.64056    0.00356545
H -0.0571508 -1.70109   3.19852    1.11539     0.0575774 -0.225026  
H  0.368787   0.409528  2.05109   -0.189559    0.41747    0.336937  
H  2.50354    1.3626   -0.0858488  0.108006   -0.269985  -0.15647   
H -0.197209   0.683714 -1.34157   -0.264498   -0.649017   0.0673298 
H  3.0736     2.42643  -2.00892   -0.487127    0.186407  -0.148566  
H  3.15846    4.60601  -3.26274   -0.362136   -0.304393   0.381598  
H -1.10643    4.56293  -3.68526    0.271184   -0.0413272  0.461752  
H -1.22954    2.47424  -2.34645    0.721829    0.284908   0.028125  
H  2.47523   -1.62026  -0.940375   0.0721084  -0.143582   0.022186  
H  2.51462   -3.66753   0.321192  -0.168176   -0.330761   0.190629  
36
Energy=-232.373427084 Properties=species:S:1:pos:R:3:forces:R:3
C  6.50718  -1.35768  -1.36557    0.419757   -0.0879589  0.480283  
N  5.94532  -1.00652  -0.0628647  2.01048    -2.04977   -0.149977  
C  6.8676   -0.3013    0.77212   -0.615344    1.37273   -0.44717   
C  4.61688  -0.838948  0.0478477 -2.07581     0.0346147  0.238018  
C  4.06293   0.451406  0.0182657  1.21404     1.00583    0.911797  
C  2.73173   0.680598 -0.0204322 -0.957661   -0.0679479  0.71403   
C  1.83855  -0.385728  0.152937  -0.515494    1.43713   -0.233948  
C  0.397959 -0.25043   0.220103   0.0905     -0.242378  -0.292581  
C -0.286235  0.87314   0.0534715 -0.271292    0.272053  -2.20679   
C -1.73341   0.96207  -0.140584  -0.924837   -0.245899   1.16143   
C -2.58362   1.17321  -1.23996    1.21528     0.235444  -0.454229  
C -3.94043   1.3257   -1.07506   -0.624144   -0.263781   0.314344  
C -4.49824   1.2041    0.200394   0.306043   -0.311217   0.513647  
N -5.92569   1.35622   0.348201   0.00273457  0.217878   1.12139   
O -6.61835   1.57803  -0.616281   0.182531   -0.0830435 -0.572953  
O -6.37503   1.30958   1.48606    0.327643   -0.16162   -0.268983  
C -3.68576   0.892362  1.32872   -1.03936     0.0308879 -1.12165   
C -2.32958   0.80791   1.11153   -0.481438   -0.522935   1.3324    
C  2.36709  -1.62347   0.226708   0.931113   -2.436      0.344926  
C  3.73732  -1.91439   0.186002  -1.0044      0.705882  -0.737448  
H  5.81116  -1.18174  -2.14777   -1.06161    -0.273108  -0.60138   
H  7.20809  -0.548515 -1.50298    1.01462    -0.251349  -0.567887  
H  6.95785  -2.39364  -1.51555   -0.441782    1.22396    0.634383  
H  6.7739    0.79885   0.526494   0.37994    -0.605035   0.823916  
H  7.81815  -0.633513  0.47327    1.46571    -0.19473   -0.282215  
H  6.81344  -0.531578  1.83275   -0.659524    0.244341   0.0419842 
H  4.73069   1.3198    0.223177  -0.433467   -0.698623  -0.807287  
H  2.32864   1.66802  -0.0250035  0.0146052   0.532563  -0.114638  
H -0.135789 -1.19274   0.30639   -0.0439281   0.150827   0.189258  
H  0.158908  1.79894  -0.236574   0.712284    0.439693   0.141925  
H -2.16391   1.24563  -2.25077   -0.0919344  -0.0438799  0.477215  
H -4.64714   1.45384  -1.90426    0.552993    0.0900436  0.283811  
H -4.16235   0.635862  2.27492    0.209972    0.376637  -0.28674   
H -1.69728   0.544479  1.9829    -0.374715    0.282532  -0.682647  
H  1.67251  -2.44527   0.370343   0.147585   -0.133405   0.00151924
H  4.01479  -2.95151   0.165724   0.418897    0.0196385  0.102237  
36
Energy=-232.809345301 Properties=species:S:1:pos:R:3:forces:R:3
C  1.49272  -2.48161    4.42787  -1.20003     1.21262    0.245686 
N  1.63067  -1.13467    3.8893    1.66312    -0.788769   1.41703  
C  2.29028  -0.120454   4.67837  -0.761317   -0.0306582  0.0929061
C  0.94416  -0.783673   2.74176  -0.530531   -0.122608  -1.17674  
C -0.404931 -0.424397   2.77497  -0.0630761   0.760682   0.240282 
C -1.14818  -0.129551   1.64634   0.82494     0.0430507  0.191086 
C -0.558395 -0.133717   0.401909  0.629431   -0.236347  -0.184887 
C -1.22963   0.193546  -0.823213 -0.708116    0.47132   -0.547849 
C -2.56948   0.268842  -1.05296   0.107646   -0.811693   1.80755  
C -3.21023   0.684658  -2.2389   -0.863032    0.178777  -1.92891  
C -2.48753   0.707152  -3.46547   0.341529    0.0545085  0.955238 
C -3.00893   1.13006   -4.64041  -1.22427     0.885993  -0.958694 
C -4.36385   1.5476    -4.64118   0.0562005  -0.653554   0.82335  
N -5.00471   1.95002   -5.82332   0.749429    0.241007  -1.13507  
O -4.38495   1.81263   -6.86974   0.00844355 -0.072922   0.0681543
O -6.10648   2.43878   -5.77238  -0.696858    0.169819   0.251578 
C -5.15924   1.44654   -3.48969   0.566402    0.231604   0.347992 
C -4.59636   1.02265   -2.30151   0.757051   -0.293863   0.254746 
C  0.810814 -0.466352   0.371888 -0.813772   -0.479716  -1.24393  
C  1.52838  -0.866624   1.44889  -0.415642   -0.110783   1.26837  
H  1.58025  -3.12058    3.5922    0.710845   -1.22059   -0.651827 
H  0.43598  -2.56402    4.69928  -0.19329    -0.448862   0.76243  
H  2.14979  -2.70495    5.29011  -0.340971    0.278012  -0.849184 
H  2.89992  -0.471328   5.53128  -0.533852   -0.151758  -0.678382 
H  2.88336   0.402403   3.98272   1.32782     0.887255  -0.625017 
H  1.55587   0.609953   5.01664  -0.223217    0.173014   0.606389 
H -0.912493 -0.169301   3.69334   0.226936   -0.537728   0.392269 
H -2.13272   0.218094   1.74328  -1.14984     0.183673   0.196963 
H -0.554836  0.48745   -1.62622  -0.128855   -0.0702778  0.125332 
H -3.29588  -0.0633111 -0.2744    0.781262    0.398534  -0.323571 
H -1.45641   0.405413  -3.45177   0.162404   -0.0970783  0.0362285
H -2.44003   1.25198   -5.57514  -0.312852   -0.306378   0.62354  
H -6.18507   1.79452   -3.48979   0.104683   -0.202682  -0.262227 
H -5.22355   0.936507  -1.40858   0.375624    0.103256  -0.325656 
H  1.24478  -0.628773  -0.600106  0.211131    0.287806  -0.271731 
H  2.48605  -1.29213    1.24263   0.55463     0.0753389  0.456566 
36
Energy=-232.392546379 Properties=species:S:1:pos:R:3:forces:R:3
C -0.785816   3.40838   4.56859  -0.975983  -1.33632     0.358988  
N -0.718833   1.9489    4.53775  -0.0784154 -0.57144    -0.96067   
C -0.14715    1.12604   5.58161  -0.48324    0.708697    0.259487  
C -0.930533   1.34321   3.31315  -0.745409  -0.37289    -1.57794   
C  0.0565239  1.32067   2.3255    0.466108  -0.588849    0.125446  
C -0.132341   0.784818  1.06442  -0.435081  -0.179017    0.701484  
C -1.32857    0.189292  0.731468 -0.624836   0.235583    0.5571    
C -1.61786   -0.41537  -0.537189  0.349221  -0.435509   -1.41563   
C -1.01646   -0.187296 -1.73716   0.6907     1.34897     2.29205   
C -1.23096   -0.917283 -2.9262   -0.512513  -1.04542    -2.72468   
C -2.53164   -0.921832 -3.50544   0.469522   0.156542    1.27287   
C -2.849     -1.58503  -4.6415    0.366425  -1.5614     -1.37412   
C -1.80936   -2.29109  -5.29783   0.422526   1.04884     0.67388   
N -2.04247   -2.95138  -6.51438  -1.03631   -1.12744    -0.40413   
O -3.08194   -3.58931  -6.61702  -0.0133669  0.339609    0.114865  
O -1.2095    -2.90922  -7.38601   0.602207   0.21611    -0.216264  
C -0.485333  -2.2355   -4.83669  -0.408344  -0.00551954  0.354854  
C -0.1934    -1.56056  -3.66727  -0.513446   0.641486    0.731129  
C -2.31417    0.184772  1.73887  -0.516699   0.0915199  -1.4987    
C -2.18983    0.801342  2.93863   1.10789    0.636068    0.441113  
H -0.353161   3.64502   5.50193   0.984318   0.927258    0.724461  
H -1.85395    3.5771    4.73526  -0.225017   0.738127   -0.473958  
H -0.41793    3.98059   3.69549   0.0457238 -0.667029    0.519549  
H  0.247137   0.121492  5.34149  -0.449949   0.769769   -0.422716  
H  0.615253   1.74946   5.95463   1.63717    0.287368    0.890469  
H -0.870766   1.06151   6.39369  -0.309596  -0.527535    0.20847   
H  1.09064    1.54883   2.53681  -0.0989879  0.591672    0.384354  
H  0.673639   0.71913   0.396841  0.906536   0.148171   -0.774702  
H -2.3563    -1.21395  -0.477798  0.0580679  0.100285   -0.181413  
H -0.286795   0.648242 -1.85383  -0.35065   -0.73375     0.401562  
H -3.31698   -0.398471 -2.99184  -0.0796971  0.182947    0.226655  
H -3.8667    -1.68585  -5.04934   0.63687    0.299503    0.263397  
H  0.298454  -2.80084  -5.32606  -0.19795    0.184611   -0.182255  
H  0.842553  -1.51225  -3.31718  -0.52178   -0.0713962  -0.0143278 
H -3.30058   -0.131453  1.4448   -0.186285  -0.412028    0.00155485
H -3.08676    0.901254  3.50981   0.0202698 -0.0175938   0.717755  
36
Energy=-232.308763757 Properties=species:S:1:pos:R:3:forces:R:3
C -6.33226  -1.94515    1.22654    0.424059  -1.23758    1.87544   
N -5.06381  -2.56676    1.58937    0.299783  -0.226626  -0.268413  
C -4.91846  -3.63053    2.55899   -0.387987   0.0590334 -0.801904  
C -3.90454  -1.95505    1.14979    1.16685    0.793209  -1.129     
C -3.34945  -0.864996   1.8235     0.408583  -0.48832    0.633847  
C -2.22979  -0.181463   1.38497   -0.0287348 -0.74414   -0.381102  
C -1.56427  -0.588118   0.249989  -1.10166   -0.617138  -0.633402  
C -0.417979  0.0555104 -0.330571   1.37525    1.28824   -0.0772748 
C -0.22567   1.36059   -0.667356  -2.37243   -0.731031   0.750649  
C  0.985901  1.96422   -1.06492    2.1015     1.0467    -1.2833    
C  1.91793   1.22553   -1.84784   -0.989425  -0.348819   0.86912   
C  3.11322   1.71179   -2.25528    1.48242    1.46835    0.0643159 
C  3.43213   3.04597   -1.89694   -1.53546   -0.639121  -0.106485  
N  4.63275   3.62619   -2.33619    1.65561    0.916334   0.567535  
O  5.4719    3.86976   -1.47918   -0.354803  -0.173377  -0.116011  
O  4.77918   3.91375   -3.49861   -0.268889  -0.277967  -0.482245  
C  2.51096   3.85991   -1.22039    0.360094  -0.579553   0.207812  
C  1.3032    3.33244   -0.806403  -0.58957   -0.998426  -0.121912  
C -2.10686  -1.70731   -0.412806   0.735761   1.08311   -0.86619   
C -3.26337  -2.32075   -0.0646454 -0.795328   0.335972   1.09918   
H -6.11663  -0.945307   0.965545   0.0549835  0.898063  -0.978023  
H -6.83549  -1.8509     2.19351   -0.831986  -0.133872  -0.134847  
H -6.94482  -2.5213     0.506898   0.42366    0.365184   0.210734  
H -4.19351  -3.52015    3.38633   -0.203883   0.412796  -0.62168   
H -5.9012   -3.71066    2.92893   -1.15748   -0.365154   1.14674   
H -4.74659  -4.56822    2.03129    0.508497  -0.325213   0.00962863
H -3.6411   -0.597163   2.82815   -0.692209  -0.0355771 -0.0839331 
H -1.80994   0.573009   1.98       0.288748   1.03486    0.586055  
H  0.438582 -0.616099  -0.372957   0.0662761  0.147905  -0.169091  
H -1.08362   2.07326   -0.680066   0.486611  -0.709051   0.434506  
H  1.67529   0.209629  -2.09985   -0.162696  -0.201838  -0.0175474 
H  3.88933   1.12591   -2.77164   -0.703118   0.275976   0.163558  
H  2.77227   4.86858   -0.924218   0.0416354 -0.0872404 -0.283995  
H  0.584339  3.97436   -0.287478   0.315378  -0.384199  -0.151052  
H -1.69605  -1.93837   -1.38096    0.351855  -0.256425  -0.113111  
H -3.66243  -3.00872   -0.777507  -0.371895  -0.565071   0.201395  
36
Energy=-232.204948722 Properties=species:S:1:pos:R:3:forces:R:3
C -2.34502  -5.0398    -2.60909   -0.843383   1.16924   -1.09852  
N -3.15996  -3.91091   -2.17858   -0.719417  -2.06122    0.415002 
C -4.5762   -3.88929   -2.46176    0.56684    0.162826  -0.610612 
C -2.53409  -2.78209   -1.68322    0.869358   0.842625   0.718073 
C -1.99169  -1.81289   -2.52979   -0.620576   0.311172  -0.129042 
C -1.30051  -0.702181  -2.08064   -0.250402   0.0755722  0.824889 
C -1.15092  -0.472257  -0.731116  -1.70114   -0.658684   1.87885  
C -0.58957   0.625366   0.0379132  1.12239    1.40719   -0.258668 
C -1.04588   1.46893    1.00426   -1.87343   -1.89479   -1.49328  
C -0.344072  2.56659    1.55074    1.74665    1.92145    0.81671  
C  0.999995  2.36946    1.97726   -0.906527  -0.68235   -0.554227 
C  1.7363    3.31197    2.61028    0.132175   1.77224    1.15295  
C  1.13034   4.57445    2.83179   -0.60351   -0.970307  -0.691162 
N  1.83817   5.61322    3.45707    0.740776   1.37741   -0.213752 
O  1.94474   6.65007    2.81555   -0.278036  -0.192322   0.0972277
O  2.33583   5.46071    4.54539    0.090634  -0.51405    0.401814 
C -0.150911  4.86539    2.33931    0.245108  -0.450715   0.17348  
C -0.883769  3.87948    1.70747    0.013031  -1.15573   -0.162545 
C -1.72512  -1.43458    0.123582   1.02894    0.186508   0.334183 
C -2.30701  -2.58427   -0.294336  -0.139635  -0.580264  -1.29209  
H -1.42211  -4.9365    -2.10723    0.913118  -0.548383   0.926836 
H -2.09503  -4.80585   -3.64829    0.0369668 -0.745292  -0.611501 
H -2.84409  -6.02418   -2.5255     0.323539   0.735135   0.179416 
H -5.07063  -4.86699   -2.60965    0.700827   0.440515   0.150939 
H -4.99806  -3.37475   -1.64546   -1.044      0.402334   1.18919  
H -4.75978  -3.24186   -3.31873   -0.265253  -0.112375  -0.640506 
H -2.23406  -1.76285   -3.58092    0.105134  -0.646167  -0.133558 
H -0.993205  0.0342739 -2.76091    0.514456   0.718232  -0.875852 
H  0.432944  0.755253  -0.314432   0.176433   0.588837   0.190169 
H -2.09974   1.39986    1.36309    0.686106  -0.102846  -0.545615 
H  1.44495   1.40408    1.82073   -0.0269884 -0.281759  -0.0593203
H  2.7374    3.14774    3.03815   -0.589582  -0.0128206 -0.457635 
H -0.619162  5.82189    2.53742    0.293422  -0.010992  -0.132545 
H -1.87886   4.11449    1.31675    0.393157  -0.235577   0.263768 
H -1.48172  -1.35481    1.16947   -0.264233   0.218156   0.293273 
H -2.50035  -3.31378    0.461424  -0.57294   -0.472788  -0.0463417
36
Energy=-232.732121093 Properties=species:S:1:pos:R:3:forces:R:3
C -6.34696   2.48654   -0.70365    1.06994     0.625675   1.17896    
N -5.77732   1.82493    0.463021  -1.56035    -0.955848   0.362709   
C -6.36651   1.94226    1.77879   -0.648937    0.281343  -0.712528   
C -4.53603   1.22329    0.370579   1.07696    -0.738961  -0.73854    
C -3.35437   1.96307    0.452063   0.156486    0.151748   0.726861   
C -2.09385   1.41434    0.299956  -0.736363   -0.314498   0.224821   
C -1.94196   0.0603826  0.0994707 -0.534534   -0.454388  -0.225877   
C -0.681831 -0.610174  -0.0462097  1.03123    -0.0856634  0.202722   
C  0.515826 -0.0828786 -0.422003  -1.27194     1.47618   -0.364976   
C  1.76426  -0.738626  -0.458584   1.66069    -1.1972    -0.463597   
C  1.82253  -2.15913   -0.380708  -0.734501    0.614251   0.286601   
C  2.97583  -2.86678   -0.362464   1.70682    -0.0847822  0.322231   
C  4.18971  -2.13993   -0.453657  -0.94003     0.172215  -0.188737   
N  5.42049  -2.81536   -0.472341   0.989981    0.53448   -0.501208   
O  6.39227  -2.1463    -0.797873   0.140912   -0.0812152  0.131665   
O  5.48792  -3.99466   -0.22723   -0.349611   -0.636387   0.28341    
C  4.1953   -0.749451  -0.641599  -0.473573   -0.0221813  0.416251   
C  3.00278  -0.0521928 -0.644048  -0.816866   -0.22858    0.030555   
C -3.13339  -0.6907     0.0480098  1.13376    -0.546909  -0.874008   
C -4.37904  -0.159419   0.0821633 -0.281683    1.26455    0.171318   
H -6.21906   1.80008   -1.49531   -0.660025   -0.805697  -1.16275    
H -5.63764   3.28422   -0.943894  -0.329999    0.724928  -0.180176   
H -7.36901   2.88541   -0.557388   0.756313   -0.538021  -0.0343311  
H -6.36636   1.07002    2.45809    0.189234    0.152694  -0.771109   
H -5.84584   2.75155    2.20659    0.714841    1.01991    1.53582    
H -7.38243   2.31142    1.64138   -0.237888   -0.366699   0.0892214  
H -3.33163   2.97645    0.824434  -0.541182    0.252616  -0.370746   
H -1.24236   2.00539    0.458678   0.902267    0.773034  -0.000353959
H -0.705075 -1.65039    0.27622   -0.00393209  0.160643  -0.126946   
H  0.578368  0.964537  -0.800356  -0.33129    -0.691019   0.53311    
H  0.898338 -2.7003    -0.294429  -0.169866   -0.0665514 -0.0366851  
H  3.04625  -3.95347   -0.200096  -0.182109    0.670003  -0.287165   
H  5.12631  -0.197119  -0.681188  -0.0480867  -0.283082  -0.176941   
H  3.01222   1.03109   -0.80061   -0.0833786  -0.471129   0.187542   
H -3.04146  -1.71699   -0.264649   0.0607299  -0.36955    0.236206   
H -5.17715  -0.817711  -0.183169  -0.654032    0.0640902  0.296666   
36
Energy=-232.557236504 Properties=species:S:1:pos:R:3:forces:R:3
C -0.798968  -5.64982   0.880932  -1.89978    -0.180725    1.17135  
N -1.40035   -4.59501   1.68864    0.201633    0.198029    0.389015 
C -2.33772   -4.82907   2.76521    0.807388   -0.0668587  -0.180304 
C -1.24676   -3.29067   1.25689    0.797258    1.42781    -0.57792  
C -2.06842   -2.74333   0.2692    -0.692242    0.269478    0.356582 
C -1.91024   -1.46689  -0.239552   0.128515   -0.280934    0.855725 
C -0.930008  -0.635427  0.254692   0.258801   -0.0584235   0.754881 
C -0.733807   0.734958 -0.126985  -0.36952     1.01229    -0.405388 
C -1.54579    1.51776  -0.889576  -0.510103   -2.15517    -0.243326 
C -1.30985    2.85765  -1.26789    0.82928     2.23943    -0.570624 
C -0.665017   3.73162  -0.347203  -0.379948   -1.15528     0.0467948
C -0.477204   5.05355  -0.567251  -0.25671     1.63992    -1.11872  
C -0.930379   5.58094  -1.80282    0.411995   -1.48336     0.298675 
N -0.716887   6.9338   -2.1116    -0.892191    1.52384    -0.638427 
O -1.71398    7.61313  -2.31721    0.13881    -0.305162    0.0770717
O  0.404688   7.36461  -2.22041    0.546046   -0.204545    0.314445 
C -1.47482    4.75113  -2.79468   -0.227024    0.148355    0.612914 
C -1.66556    3.40743  -2.53703    0.00440826 -0.67161     0.894854 
C -0.120504  -1.17736   1.27317    0.838481    0.939764   -1.12304  
C -0.18543   -2.45924   1.70634   -0.833225   -0.93305    -0.470726 
H -0.577345  -5.22279  -0.0586644  0.951894    0.384481   -0.831875 
H -1.65037   -6.30291   0.66709    0.290029   -0.805386   -0.010777 
H  0.0210383 -6.20429   1.37612   -0.287642    0.442784   -0.300271 
H -3.36893   -4.43964   2.68041    0.550292    0.0533112  -0.372048 
H -2.33651   -5.88094   2.81637   -0.636298   -1.45536     0.310918 
H -1.89093   -4.50808   3.70575   -0.150124    0.463825    0.256843 
H -2.99653   -3.20593  -0.0320139  0.240494   -0.668923   -0.0792273
H -2.61223   -1.08194  -0.91675   -0.683431    0.223685   -0.943514 
H  0.167627   1.18369   0.288477  -0.146403   -0.00923828 -0.121984 
H -2.45588    1.08811  -1.3705     0.778798    0.106002    0.450093 
H -0.340532   3.32673   0.593653  -0.0631751  -0.155409    0.210269 
H -0.0749456  5.76466   0.17081   -0.0819744  -0.638534   -0.415135 
H -1.84564    5.16507  -3.7245     0.28842     0.07571     0.0933414
H -2.08176    2.76281  -3.31763    0.109098    0.248089    0.443834 
H  0.744782  -0.602457  1.55644    0.0405844   0.321465    0.345875 
H  0.624297  -2.78852   2.32005   -0.102436   -0.490285    0.519832 
36
Energy=-232.266013645 Properties=species:S:1:pos:R:3:forces:R:3
C  3.02192  -1.75112   3.39212    -0.643628    1.31591   -0.523408 
N  3.13613  -1.23975   2.0321      1.72636    -0.617152   0.347624 
C  4.43885  -0.903443  1.50549    -0.342353    0.152619   0.82199  
C  2.00027  -0.87352   1.33423    -1.41859    -0.0413028 -0.430118 
C  1.36664   0.351216  1.55503     0.556327    0.45228   -0.426847 
C  0.193531  0.731791  0.928824    0.316073   -0.657295  -0.504055 
C -0.396842 -0.089841 -0.00543577  0.721689   -1.28427    0.64928  
C -1.63702   0.152177 -0.692325   -1.91645     1.13068   -0.232913 
C -2.89668   0.332374 -0.20813     2.91669    -1.56488    1.06922  
C -4.01068   0.655973 -1.02032    -2.45023     0.897627  -2.018    
C -4.36727   2.03351  -1.07071     0.799516   -0.790595   0.717457 
C -5.46667   2.50533  -1.70309    -1.749      -0.274909  -1.03879  
C -6.28885   1.56465  -2.37338     1.37625    -0.0283068  0.316923 
N -7.4177    1.99962  -3.08599    -1.44937    -0.657027  -0.413678 
O -8.40979   1.28594  -3.01974     0.203059    0.0399471  0.0668088
O -7.36937   2.99487  -3.76607     0.383495    0.604158   0.0610606
C -5.93301   0.20965  -2.45177    -0.178206    0.392056   0.526468 
C -4.81133  -0.245231 -1.78603     1.00404     0.455632   0.791024 
C  0.259619 -1.31261  -0.250727   -1.59064     0.0796184 -0.113982 
C  1.34436  -1.75292   0.430828    0.787502    0.693208   1.0091   
H  2.66721  -2.73689   3.26275     0.177106   -1.65723    0.526261 
H  2.16171  -1.22718   3.81951     0.191398    0.264455   0.572402 
H  3.92292  -1.63037   4.02354    -0.559578   -0.137867  -0.684843 
H  5.17636  -1.72119   1.40755    -0.542786    0.107465   0.182217 
H  4.24333  -0.460043  0.570488    0.0865709   0.283338  -1.44327  
H  4.85054  -0.096589  2.1111      0.553997    0.0354741  0.325474 
H  1.84435   1.1616    2.08529     0.237751   -0.370955   0.550685 
H -0.186223  1.6989    1.07047    -0.535152    1.02642    0.407034 
H -1.46327   0.3407   -1.75101    -0.328819   -0.136738  -0.0661277
H -3.12895   0.109003  0.859716    0.354448    0.339227  -0.778478 
H -3.74787   2.7369   -0.545337    0.218544    0.0497251  0.216878 
H -5.81496   3.54921  -1.66791     0.457513   -0.599379  -0.0838774
H -6.58052  -0.508254 -2.9404      0.060193    0.281954  -0.153962 
H -4.53299  -1.30135  -1.85839    -0.099651    0.488542   0.178884 
H -0.269769 -2.02958  -0.855033   -0.00640828 -0.0509798 -0.441208 
H  1.60115  -2.78013   0.290746    0.682329   -0.221448   0.0167684
36
Energy=-232.229668503 Properties=species:S:1:pos:R:3:forces:R:3
C  3.88651   1.90672   1.44788    1.45174   -1.62563    0.133589 
N  3.65055   0.58918   0.861982  -0.840787  -0.510783   0.410934 
C  4.66879  -0.303886  0.354243  -0.419498   0.470975   0.640622 
C  2.33912   0.315868  0.520269  -1.86208   -0.184744  -0.129718 
C  1.77031   0.806463 -0.657016   0.310656  -0.684128  -0.473    
C  0.44623   0.61373  -1.00745   -0.0244747 -0.833794   0.446944 
C -0.386036 -0.134372 -0.204872   0.763097   0.0938002  2.02889  
C -1.80162  -0.386171 -0.341016  -1.22057    0.306963  -1.10682  
C -2.91347   0.18836   0.195036   2.46271   -0.539452   0.284702 
C -4.21202  -0.155822 -0.260562  -2.04047    0.170076  -0.511487 
C -5.24028   0.695201  0.235158   0.874913  -0.244525   0.236507 
C -6.55577   0.522713 -0.0311736 -1.54212   -1.14869   -0.49228  
C -6.91495  -0.557273 -0.876611   1.01072    0.38568    0.265917 
N -8.25783  -0.781265 -1.2197    -0.689735  -0.152725  -1.15044  
O -8.4647   -1.10862  -2.38074    0.0864859 -0.153639   0.13554  
O -9.14291  -0.615339 -0.416907  -0.0947032  0.232529   0.677058 
C -5.94062  -1.36452  -1.4831     0.161856   0.201273   0.511117 
C -4.60597  -1.1725   -1.18289    0.664777   0.618919   0.563854 
C  0.196421 -0.655283  0.968019  -1.3914     0.60107    0.186939 
C  1.45667  -0.385887  1.38545    1.08633    0.739497  -0.707306 
H  4.16056   2.53065   0.641709  -0.248877   1.62879   -0.778299 
H  4.83509   1.72862   1.96327   -0.0661928  0.484058   0.713834 
H  3.11925   2.30377   2.13978    0.347793  -0.587853  -0.757931 
H  4.76439  -0.448048 -0.737686  -0.371034   0.312924   0.349574 
H  5.54202   0.128333  0.753886   1.60596    0.34684    0.0186403
H  4.58605  -1.26817   0.854819  -0.300178  -0.360197  -0.227387 
H  2.36632   1.20786  -1.4631     0.387315   0.41906    0.380561 
H  0.100656  0.931697 -1.94503   -0.426962   0.668423  -0.972442 
H -1.93492  -1.10359  -1.14978   -0.414786   0.015617  -0.0184039
H -2.82634   0.895088  1.05357   -0.0462591 -0.513312  -0.962075 
H -4.96032   1.50051   0.889029   0.152733   0.1573     0.138027 
H -7.37258   1.10492   0.422787   0.622083  -0.189749  -0.350356 
H -6.22308  -2.20569  -2.10444   -0.132994   0.29393   -0.0419562
H -3.84939  -1.79874  -1.66613   -0.379138   0.211319   0.345776 
H -0.475391 -1.10412   1.67984   -0.142314  -0.415333   0.020388 
H  1.68838  -0.667012  2.38944    0.66541   -0.214486   0.190497 
36
Energy=-232.716689349 Properties=species:S:1:pos:R:3:forces:R:3
C -5.01559   1.32384   -4.16496   0.721572   0.248906    1.44944  
N -5.14783   0.567281  -2.9258   -0.852057   0.105799    0.574219 
C -6.43856   0.319156  -2.32127   0.325856  -0.362374   -0.549674 
C -4.03277   0.320642  -2.14661   1.58224   -0.26373     0.268631 
C -3.49528   1.29701   -1.30517  -0.310705   0.0532027   0.717184 
C -2.34515   1.11718   -0.558166 -0.670132  -0.523343   -0.268622 
C -1.6822   -0.0897068 -0.577698 -0.144653  -0.685441   -0.274186 
C -0.524432 -0.404214   0.209878  0.214158   0.150069    0.515302 
C  0.152412  0.410649   1.06517  -1.18416   -0.146583   -1.12612  
C  1.24215  -0.0691942  1.83533   1.15115    0.0307182   1.56425  
C  1.98034   0.952767   2.49713  -0.502992  -0.0564428  -0.623504 
C  3.07093   0.719475   3.26353   1.55042   -1.05166     0.474315 
C  3.47568  -0.629026   3.43046  -1.16716    0.0767106  -0.129342 
N  4.55814  -0.960851   4.26019   1.361      0.58243    -0.0504138
O  5.51896  -0.202697   4.26037  -0.260431   0.156677    0.0505195
O  4.52866  -1.98317    4.9      -0.308042  -0.617587    0.230857 
C  2.72696  -1.68741    2.89379  -0.0942784  0.461095   -0.391969 
C  1.62497  -1.41827    2.10544  -0.492661   0.717687   -0.488017 
C -2.24225  -1.08519   -1.40332   1.5905     0.00297216  0.0174137
C -3.3006   -0.89474   -2.22714  -0.749841   1.107      -0.127959 
H -4.87213   0.573131  -4.89308  -0.459997  -0.518855   -1.59688  
H -4.03381   1.80221   -4.09851  -0.167225   0.556453   -0.0600853
H -5.81245   2.064     -4.37047   0.411883  -0.615302    0.186706 
H -6.60133   0.568697  -1.25662   0.541608   0.00562698 -0.471196 
H -7.07202   0.887696  -2.94138  -1.34317    0.858672   -0.323883 
H -6.72324  -0.71506   -2.51264  -0.0562046 -0.442061    0.419678 
H -4.0394    2.1896    -1.03438  -0.222914   0.186683   -0.662786 
H -2.04052   1.8558     0.120959  0.350941   0.97633     0.546733 
H -0.206341 -1.44314    0.132456 -0.0081409  0.236093    0.0150928
H -0.111301  1.4916     1.14356   0.292286  -1.06956    -0.034476 
H  1.67668   1.97297    2.35077  -0.134407   0.200164   -0.0786143
H  3.71429   1.49978    3.69877  -0.584556  -0.417669   -0.181444 
H  3.05798  -2.7133     3.00052  -0.0237639  0.195657    0.277184 
H  1.0389   -2.2477     1.6972    0.318775   0.411348    0.121834 
H -1.65253  -1.97369   -1.55252  -0.0040247 -0.389809    0.226299 
H -3.47816  -1.66275   -2.94781  -0.670882  -0.159873   -0.216493 
36
Energy=-232.203273634 Properties=species:S:1:pos:R:3:forces:R:3
C -4.05979   -2.03529  -4.41992    0.524069   -1.99264   -0.207552 
N -3.46808   -2.79519  -3.32139    0.167237    0.712313  -0.917692 
C -3.6493    -4.21845  -3.1535    -0.472994    0.479348   0.21166  
C -2.94373   -2.04043  -2.28856    0.698742    0.903484   0.970379 
C -3.75769   -1.4866   -1.29812   -0.00795454 -0.581357   0.587801 
C -3.28613   -0.672079 -0.284549   0.71895    -0.297297   0.158213 
C -1.94056   -0.398985 -0.178032   2.79429    -0.423809  -1.23594  
C -1.147      0.408869  0.733516  -1.38272     0.74022    1.21316  
C  0.12599    0.88734   0.798459  -0.156624   -1.63511   -1.77749  
C  0.669228   1.74131   1.78115    0.677346    0.894897   1.80282  
C -0.0847804  2.04988   2.94886   -0.259942   -0.39801   -0.918048 
C  0.335121   2.899     3.91523    1.08665     1.53494    0.522493 
C  1.61461    3.48863   3.75589   -0.437182   -0.805576  -0.72966  
N  2.13092    4.35833   4.72962    1.0786      0.0667552  0.959782 
O  3.26208    4.10782   5.12419   -0.0531417   0.0712914 -0.272401 
O  1.4698     5.26791   5.1666    -0.666897    0.233961  -0.0396279
C  2.44969    3.14129   2.68315   -0.516667    0.0159475 -0.064636 
C  1.9893     2.28092   1.70534   -0.798367   -0.506269  -0.185455 
C -1.11533   -0.983197 -1.15985    0.193317    0.976383  -0.308157 
C -1.56801   -1.68997  -2.22315   -1.17293    -0.345567  -0.356376 
H -5.06665   -1.87315  -4.14744   -1.34222     1.21504    0.0985969
H -4.12773   -2.8123   -5.18724    0.194812    0.441509  -0.643189 
H -3.50021   -1.15348  -4.78649   -0.292234   -0.634071   0.604796 
H -4.36301   -4.71429  -3.83687    0.314715    0.646432   0.314486 
H -2.67838   -4.60684  -3.27811    1.26296    -1.2395    -0.45789  
H -3.90347   -4.44208  -2.1178    -0.500731    0.01607    0.121989 
H -4.77786   -1.80519  -1.14369   -0.197772    0.0371692 -0.6435   
H -3.93254   -0.358287  0.479166  -0.904993    0.555928   0.732901 
H -1.8501     0.716803  1.50642    0.306889    0.435116   0.328845 
H  0.890065   0.563671  0.0530919 -0.751953    0.300174   0.361262 
H -1.06043    1.61193   3.05256   -0.119432   -0.101236   0.0212451
H -0.272622   3.22953   4.77175    0.335834   -0.434471  -0.510747 
H  3.4138     3.61736   2.5518    -0.0783532  -0.125361   0.289356 
H  2.64828    2.00583   0.875782  -0.398164    0.17439    0.274748 
H -0.0906757 -0.653152 -1.18494    0.195309   -0.299814   0.124243 
H -0.855683  -1.88407  -2.99493   -0.0384353  -0.631282  -0.430406 
36
Energy=-233.919551287 Properties=species:S:1:pos:R:3:forces:R:3
C  1.92574   3.68524   4.3569   -0.148349  -0.230371   0.511114  
N  2.90451   2.91099   3.65497   0.334525  -0.275846   0.32186   
C  4.23695   2.8293    4.22396   0.473759   0.486872  -0.264861  
C  2.52896   2.06548   2.64706  -0.0124812 -0.487699  -0.428371  
C  1.25091   1.48787   2.55716  -0.551748   0.19986    0.15037   
C  0.851645  0.726968  1.47086   0.222807  -0.101259   0.47911   
C  1.74004   0.427251  0.438124  0.306222   0.130398  -0.480455  
C  1.39095  -0.387684 -0.711141  0.444349  -0.17784   -0.0821874 
C  0.219956 -1.01551  -0.955261  0.425101  -0.143804  -0.657804  
C -0.118156 -1.7898   -2.1497    0.558104   0.351359   0.566576  
C  0.617562 -1.67221  -3.33678   0.0966181  0.110502   0.0854237 
C  0.267599 -2.39955  -4.45157  -0.670052  -0.227844   0.304996  
C -0.883306 -3.20102  -4.40613   0.0703534 -0.291849  -0.123933  
N -1.31648  -3.89757  -5.61137  -0.264694   0.454049   0.976174  
O -0.570465 -3.86907  -6.55956   0.253809  -0.104703  -0.443666  
O -2.41412  -4.42708  -5.59609   0.303527   0.0486117  0.0474259 
C -1.60824  -3.34407  -3.21307  -0.154282  -0.604244  -1.15725   
C -1.20128  -2.67831  -2.10433   0.120535   0.799444   0.295908  
C  3.04144   0.978777  0.531929 -0.598946  -0.457157   0.174087  
C  3.42477   1.7194    1.61766   0.276892   0.111366   0.0790895 
H  2.26541   4.71993   4.43251  -0.0914812  0.0180308 -0.0142573 
H  1.71193   3.30916   5.37165   0.28703    0.0341873 -0.00799999
H  0.982054  3.61887   3.83344  -0.094906   0.365829  -0.275243  
H  4.64907   1.83116   4.08761  -0.0407615 -0.0956491 -0.112812  
H  4.94905   3.54802   3.73578  -0.55744   -0.361071   0.386755  
H  4.24321   3.01907   5.31019  -0.267526   0.112166  -0.447389  
H  0.545993  1.64227   3.382     0.220558  -0.0778754 -0.432336  
H -0.129383  0.267066  1.45925   0.0844489  0.208389   0.111899  
H  2.2369   -0.556447 -1.39204  -0.452206   0.209819   0.140553  
H -0.55266  -0.978654 -0.224362 -0.473859   0.0964302  0.374761  
H  1.44375  -0.966268 -3.3697   -0.153679  -0.28008   -0.0807675 
H  0.829569 -2.35223  -5.35868   0.149356   0.0922304 -0.336544  
H -2.46985  -4.00526  -3.20068   0.139945   0.154159  -0.0435033 
H -1.77948  -2.73324  -1.20728  -0.131283  -0.17133    0.407923  
H  3.77508   0.791834 -0.234423 -0.0400128 -0.128918  -0.143323  
H  4.45752   2.03524   1.64947  -0.0642327  0.233839   0.118679  
36
Energy=-233.545757389 Properties=species:S:1:pos:R:3:forces:R:3
C  1.20195   -3.83391   4.20606  -0.0442561    0.326596    0.486503   
N  0.14547   -3.47146   3.31017  -0.640211    -0.162726    0.102862   
C -1.17021   -4.03108   3.55846  -0.0505296   -0.600675   -0.187479   
C  0.301292  -2.43193   2.43445  -0.089616     0.652585   -0.467081   
C  1.18267   -1.35968   2.65486   0.438393    -0.138303    0.385808   
C  1.41216   -0.376526  1.70661  -0.27979     -0.00645191  0.0615677  
C  0.707709  -0.360875  0.502823  0.123825    -0.829644   -0.32563    
C  0.91403    0.60583  -0.56274  -0.209067     0.907013   -0.0975906  
C  2.05635    1.23249  -0.919674 -1.01136     -0.230975   -0.176644   
C  2.19645    2.20003  -2.00858  -0.307253    -0.0693      0.25447    
C  1.43952    2.13345  -3.18624  -0.0408219   -0.289169    0.479758   
C  1.61422    3.06558  -4.18367   0.868961     0.582724    0.195713   
C  2.61617    4.03707  -4.03776  -0.352385    -0.301895    0.22076    
N  2.8743     4.95123  -5.14388  -0.183689     0.622498    0.462269   
O  3.7391     4.64834  -5.92924  -2.61097e-05 -0.14994    -0.0559467  
O  2.23071    5.98588  -5.1713    0.177699    -0.557622   -0.00619987 
C  3.3585     4.12572  -2.85012  -0.0656698    0.948661   -1.42903    
C  3.11712    3.2447   -1.84828  -0.100705    -1.04452     0.178798   
C -0.206399  -1.42012   0.281349  0.211652     0.810129    0.388876   
C -0.430779  -2.37824   1.23315  -0.132857    -0.23029     0.0695153  
H  1.12342   -4.89455   4.45212   0.0779745    0.0846185  -0.0757515  
H  1.20516   -3.25352   5.14415  -0.262192    -0.13239     0.0648107  
H  2.15043   -3.60829   3.73869   0.275525    -0.251502   -0.256541   
H -1.93244   -3.46461   3.02666   0.102077     0.0492501  -0.0296895  
H -1.24727   -5.09534   3.20724   0.188658     0.687253    0.317755   
H -1.44927   -3.99685   4.62472   0.34346     -0.0408641  -0.209163   
H  1.70376   -1.29791   3.61703  -0.140133    -0.0284546  -0.465343   
H  2.07001    0.454444  1.93197   0.00491074  -0.158623    0.0293776  
H -0.0348071  0.934763 -1.0091    0.469849    -0.320653   -0.259622   
H  2.9528     1.02497  -0.385053  0.527227    -0.186177    0.312712   
H  0.742028   1.30887  -3.31113   0.079028     0.281916    0.0102042  
H  1.02894    3.05618  -5.07712  -0.185771    -0.122643   -0.324109   
H  4.09745    4.91579  -2.75297  -0.0913049   -0.177548   -0.000979619
H  3.71668    3.26577  -0.963912  0.116607     0.130812    0.407968   
H -0.778602  -1.47194  -0.629896  0.0229146    0.15352    -0.132301   
H -1.20147   -3.10438   1.01849   0.158877    -0.207213    0.0693737  
36
Energy=-233.221453005 Properties=species:S:1:pos:R:3:forces:R:3
C  5.89945  -0.375781   3.57989   0.218158   -0.367478  -0.243341 
N  4.91163   0.5959     3.21861  -0.191188    0.135302  -0.130631 
C  5.11091   1.96337    3.66152  -0.418181    0.239609   0.524603 
C  3.97902   0.308275   2.25981  -0.481696    0.115769  -0.462364 
C  4.1806   -0.642236   1.24442   0.217338   -0.440071   0.0594492
C  3.18413  -1.00275    0.352507 -0.281416    0.162994  -0.402541 
C  1.94077  -0.37081    0.370372 -1.74034     1.96673    1.00281  
C  0.759885 -0.496449  -0.493714  0.620962   -2.20621   -0.660754 
C -0.28947   0.282105  -0.836799  0.0570835   0.829492  -0.422829 
C -1.28906   0.135238  -1.91555   0.781916   -1.33838    1.05894  
C -2.24176   1.08056   -2.31929   0.517077    0.169664   0.546463 
C -3.22064   0.743716  -3.22627   0.2161     -0.833524   0.0101622
C -3.29847  -0.581462  -3.68107  -0.256218    0.182357  -0.140581 
N -4.40446  -0.978071  -4.54455   0.755189    0.874315   0.249092 
O -4.36658  -2.09244   -5.00624  -0.17621    -0.495961  -0.125512 
O -5.25911  -0.144351  -4.78935   0.13038    -0.23688    0.160502 
C -2.33176  -1.52542   -3.30186  -0.875906   -0.150617  -0.96027  
C -1.33031  -1.15252   -2.46747  -0.177646    0.152571   0.160313 
C  1.73523   0.611169   1.37043   0.86898     0.0151797 -0.111052 
C  2.73387   0.964798   2.23757  -0.0462753   0.269435   0.272382 
H  6.88862  -0.0394216  3.26353   0.221436   -0.141999   0.131938 
H  5.71335  -1.37544    3.15219  -0.0995789   0.585179  -0.0234972
H  5.85789  -0.52151    4.6504    0.273541    0.113356   0.492112 
H  5.32178   2.61042    2.81208  -0.0313915   0.111086  -0.222247 
H  4.20243   2.38021    4.17422   0.736881   -0.458934  -0.278784 
H  5.9707    2.06256    4.34482  -0.453291   -0.372017  -0.187563 
H  5.16678  -1.11151    1.15308  -0.517179    0.113426  -0.024844 
H  3.3931   -1.71122   -0.440251  0.0678761  -0.0197667  0.110759 
H  0.800422 -1.52919   -0.867258 -0.167717    0.342721  -0.644981 
H -0.414414  1.22618   -0.36181   0.280676    0.821352   0.377493 
H -2.21492   2.07096   -1.87163  -0.00466495 -0.126831  -0.202692 
H -3.93934   1.45315   -3.57422  -0.28162     0.234861  -0.0281549
H -2.39692  -2.53175   -3.70527  -0.0719836   0.169316   0.110493 
H -0.62359  -1.87754   -2.12553   0.203913   -0.220323  -0.0919055
H  0.795923  1.13339    1.44432  -0.0330633  -0.0783109 -0.0885505
H  2.52148   1.77778    2.91674   0.138054   -0.117406   0.185583 
36
Energy=-233.12725042 Properties=species:S:1:pos:R:3:forces:R:3
C  5.10611  -2.63292   3.56366   0.274353  -0.498307  -0.177294 
N  5.1088   -1.71147   2.46773   0.268451   0.0389561 -0.624116 
C  6.38104  -1.37694   1.85497   0.0341847  0.377428  -0.396228 
C  3.93865  -1.36719   1.84805  -0.576936   0.184081  -0.452566 
C  2.80165  -2.19299   1.82738  -0.115965  -0.214761   0.361851 
C  1.59099  -1.78119   1.29527  -0.285046   0.182163  -0.491586 
C  1.46478  -0.539022  0.67342   1.34286    2.23245   -0.917565 
C  0.346102  0.097661 -0.033526 -1.95015   -1.06493    0.639326 
C  0.20389   1.02864  -1.00206   0.615017  -0.137363   0.152497 
C -0.949064  1.51342  -1.78801  -0.578898  -0.688564   1.31746  
C -1.33638   2.85987  -1.82475   0.588124  -0.239849   0.127323 
C -2.53101   3.22861  -2.40021  -0.407546  -0.804581  -0.155091 
C -3.3915    2.22906  -2.87925   0.100295   0.200961  -0.216236 
N -4.6999    2.61161  -3.39622   0.493971  -0.828002  -0.0283869
O -5.2485    3.55286  -2.87707  -0.0577498  0.383989   0.0384801
O -5.16948   1.92994  -4.29079   0.175456   0.172793   0.273721 
C -2.99783   0.882098 -2.87005  -1.13196    0.725943  -0.832683 
C -1.78327   0.548174 -2.36855   0.47894    0.066689   0.702057 
C  2.61263   0.290992  0.660833  0.229735  -0.852192   0.0266451
C  3.80542  -0.134787  1.18069   0.368298   0.17728    0.0768687
H  5.58309  -2.17059   4.42992  -0.0401166 -0.0578777  0.0950024
H  5.62295  -3.5817    3.34099   0.17619    0.231738  -0.0820829
H  4.08663  -2.91875   3.78256  -0.125927   0.234122   0.38193  
H  7.05426  -2.23085   1.90307  -0.0231009 -0.214414   0.0200854
H  6.27407  -1.10387   0.770554 -0.110934  -0.22432    1.01648  
H  6.89574  -0.549811  2.37159  -0.246459  -0.0609793 -0.0822818
H  2.87936  -3.20358   2.24425  -0.208408   0.450946  -0.206061 
H  0.749749 -2.46338   1.26387   0.0772513 -0.0143161  0.102873 
H -0.55354  -0.311372  0.447163 -0.390985   0.0869599 -0.760678 
H  1.06501   1.53762  -1.36526   1.01926    0.184045  -0.115294 
H -0.693271  3.59981  -1.35475  -0.140905  -0.087244  -0.193667 
H -2.83548   4.25009  -2.46931  -0.119043   0.356041   0.0896358
H -3.67009   0.137873 -3.28704   0.0808672  0.148657   0.112254 
H -1.49818  -0.479622 -2.30229   0.180699  -0.369613  -0.0544351
H  2.5824    1.26532   0.202309 -0.123738  -0.0185119 -0.0239491
H  4.65131   0.526298  1.05921   0.1299    -0.0594158  0.275709 
36
Energy=-232.978514305 Properties=species:S:1:pos:R:3:forces:R:3
C  0.92755   -4.84036   3.0159     0.201799  -0.588147   0.151546 
N  1.85127   -3.74878   3.08984    0.669241   0.0477756  0.914821 
C  2.9742    -3.84424   4.00414    0.396544  -0.0489778 -0.0485402
C  1.83082   -2.76783   2.13636    0.129671   0.665474  -0.6687   
C  1.36037   -2.97022   0.827605  -0.254134  -0.440951   0.0844414
C  1.24011   -1.93882  -0.0890016  0.428528   0.320859  -0.0741358
C  1.66278   -0.646823  0.223594  -0.708841  -0.0729207  1.57876  
C  1.52898    0.553657 -0.595035  -0.236108   0.470201  -1.95074  
C  0.445909   1.2961   -0.912434   0.984236  -0.20546    1.14751  
C  0.4181     2.55337  -1.67933    0.475186  -0.395875  -0.666489 
C -0.0327682  3.8103   -1.25377   -0.0190955 -0.950691   0.447172 
C -0.0666579  4.87369  -2.12688    0.260684  -0.342687  -1.05079  
C  0.282419   4.66187  -3.46937    0.0530514 -0.124689   0.489548 
N  0.134626   5.76113  -4.41577    0.785765   0.0496991 -0.0538205
O -0.798103   5.71838  -5.18036   -0.128916  -0.0672188  0.0283776
O  0.995032   6.62427  -4.404     -0.462492  -0.341359   0.18008  
C  0.760368   3.41307  -3.89532   -0.200342   1.57913   -0.862802 
C  0.858998   2.39899  -3.00085   -0.334334  -0.197005   0.649511 
C  2.16741   -0.436139  1.53034   -0.0450167 -0.329025  -0.883942 
C  2.29084   -1.46819   2.42136    0.100706  -0.220033   0.257429 
H -0.0885593 -4.47666   3.17999   -0.0678234 -0.0832182 -0.134431 
H  1.13991   -5.63654   3.7493     0.028817   0.571576  -0.0540937
H  1.02192   -5.32077   2.05192   -0.335316  -0.304101  -0.412992 
H  2.74121   -4.54041   4.80773   -0.111138  -0.0372697 -0.047486 
H  3.90154   -4.2258    3.49777   -0.587734   0.326662   0.224623 
H  3.21443   -2.88356   4.48926   -0.12202   -0.3231    -0.334699 
H  1.08332   -3.98515   0.520572  -0.0118481  0.548166   0.0605921
H  0.910043  -2.14475  -1.10029   -0.106738  -0.0369982  0.137355 
H  2.46738    0.721147 -1.14191   -0.180537   0.603846   0.334012 
H -0.500166   1.04041  -0.497613  -0.559202  -0.173651   0.577628 
H -0.391614   3.91672  -0.233027   0.167031   0.073506  -0.188744 
H -0.376044   5.84904  -1.82049   -0.183372   0.283278   0.175811 
H  1.06199    3.29435  -4.93196   -0.111995  -0.0186299  0.160146 
H  1.16512    1.42843  -3.32697    0.266061  -0.297249  -0.0838063
H  2.50539    0.53893   1.83934   -0.0142736  0.154273  -0.152588 
H  2.75902   -1.23888   3.3677    -0.166045  -0.0951931  0.0694287
36
Energy=-233.448392981 Properties=species:S:1:pos:R:3:forces:R:3
C  3.54712  -5.28844   0.848751  0.3309     -0.41749    -0.0146022
N  3.8286   -3.9411    1.24346   0.555164    0.0806384   0.445643 
C  5.05616  -3.67148   1.96897   0.41146    -0.366851    0.231731 
C  3.10665  -2.90842   0.710411 -0.211746    0.572626   -0.218275 
C  2.47709  -2.97088  -0.544536 -0.246582   -0.471855   -0.178891 
C  1.65625  -1.96055  -1.01769   0.151392    0.564847   -0.274641 
C  1.47853  -0.781181 -0.294429  0.0453247   1.53192     2.50242  
C  0.697255  0.435726 -0.554567 -0.88469    -1.29879    -2.07653  
C  0.287134  1.5091    0.155828 -0.0812312  -0.257717   -0.136116 
C -0.528115  2.64139  -0.289063  0.375089   -0.928737   -0.503194 
C -1.24793   2.55855  -1.48876   0.0628393  -0.00197333 -0.106611 
C -1.96844   3.6375   -1.94811   0.321082    0.472933    0.485307 
C -1.90829   4.84648  -1.23836  -0.323929    0.0897106   0.0141305
N -2.58911   6.01993  -1.77214   0.74887    -0.403369    0.737459 
O -3.13076   5.90199  -2.84411  -0.320136    0.044426   -0.3871   
O -2.53374   7.04928  -1.1219   -0.075441   -0.249071   -0.12085  
C -1.21182   4.92798  -0.022765 -0.81486     0.850571   -0.589216 
C -0.572075  3.83069   0.451404  0.580279   -0.757328   -0.0640997
C  2.13248  -0.693349  0.959073  0.433582   -0.664175   -0.358316 
C  2.94989  -1.69566   1.40796   0.262349    0.0400989   0.34595  
H  2.47363  -5.47736   0.908949  0.0738834  -0.00953333 -0.123253 
H  4.07209  -6.03664   1.46639  -0.261343    0.531164    0.100371 
H  3.91852  -5.44864  -0.153919 -0.108952   -0.338475   -0.64797  
H  4.83148  -3.29867   2.96658  -0.0248546  -0.0169858   0.264899 
H  5.67732  -4.59866   2.09716  -0.688982    0.788665   -0.300307 
H  5.67934  -2.9008    1.48558  -0.238645   -0.301157   -0.100606 
H  2.64766  -3.85167  -1.174    -0.244321    0.384559    0.284319 
H  1.22152  -2.03086  -2.00771  -0.0136682  -0.135223    0.0641106
H  0.315724  0.296474 -1.57573  -0.041985    0.708615    0.0207795
H  0.529642  1.57235   1.19009   0.435596    0.107684    0.63307  
H -1.19253   1.63952  -2.06697  -0.218886    0.267674    0.15798  
H -2.5505    3.59108  -2.84251  -0.142233   -0.0011382  -0.350367 
H -1.22018   5.86709   0.522848  0.0388443  -0.156294   -0.15261  
H  0.010088  3.89765   1.34507   0.107965   -0.0133291   0.453632 
H  2.03273   0.187256  1.57149  -0.00607839  0.0138371  -0.107619 
H  3.47376  -1.51579   2.33561   0.0139456  -0.260478    0.0693718
36
Energy=-233.606909325 Properties=species:S:1:pos:R:3:forces:R:3
C  1.20344    -2.5753    -5.13066  -0.397089  -0.415552   0.138409 
N  0.917922   -1.22458   -4.75085  -0.546077   0.557856  -0.216252 
C  0.231787   -0.377295  -5.7086   -0.22855    0.547506   0.133417 
C  1.0348     -0.828159  -3.44663  -0.0454305  0.263627   0.73594  
C  0.919241   -1.70805   -2.35688   0.233523  -0.58733   -0.160356 
C  1.15386    -1.31155   -1.05067  -0.581498   0.234694  -0.0366194
C  1.44107     0.0185392 -0.744103 -0.26051    0.503282  -0.47954  
C  1.59551     0.541541   0.603589  0.508683   0.162885   0.499953 
C  0.878029    0.262244   1.71364   1.05173    0.172856  -0.42073  
C  1.19783     0.709158   3.07012  -0.0890556  0.2842    -0.410815 
C  2.50893     0.805786   3.55586  -0.113265  -0.0796351 -0.49122  
C  2.74841     1.22855    4.84356  -0.84304    0.0942712  0.392505 
C  1.65773     1.48615    5.68798   0.250014   0.0476622 -0.0935057
N  1.90924     1.81603    7.08583   0.0116458  0.62489   -0.69871  
O  1.2187      1.27825    7.9167   -0.189012  -0.172963   0.156092 
O  2.7625      2.65507    7.31691  -0.075765  -0.45414   -0.127433 
C  0.343809    1.41756    5.19983   0.54468    0.314671   1.41529  
C  0.132925    1.07363    3.90545   0.21264   -0.692304  -0.571153 
C  1.53052     0.921976  -1.8315   -0.135237  -0.552494   0.528553 
C  1.28457     0.517295  -3.11603   0.0253221  0.0952016 -0.301102 
H  1.09282    -2.68269   -6.21135   0.158386  -0.0120419  0.194269 
H  0.560368   -3.32166   -4.6344   -0.195298   0.171425  -0.235924 
H  2.20716    -2.8205    -4.81226   0.474303  -0.0709425 -0.147026 
H -0.4044     -0.981711  -6.35253  -0.112091  -0.131535   0.0391048
H -0.430944    0.380616  -5.21029   0.682388  -0.696502  -0.274975 
H  0.92749     0.156709  -6.37703  -0.0143723 -0.0412289  0.267116 
H  0.626947   -2.74658   -2.54957   0.283567   0.420185   0.158909 
H  1.01544    -2.01209   -0.235727  0.0853776 -0.016936  -0.13445  
H  2.40204     1.2855     0.664875 -0.270361  -0.260617   0.199531 
H  0.00409423 -0.339334   1.63087  -0.484088  -0.406512  -0.0739664
H  3.3279      0.502318   2.9084   -0.144422   0.173976   0.157219 
H  3.73846     1.3409     5.2284    0.357199  -0.0508665  0.129746 
H -0.476009    1.66412    5.86825   0.145039  -0.0972735 -0.0995387
H -0.864814    0.960666   3.53968  -0.382891   0.152896  -0.194319 
H  1.75516     1.96242   -1.6657   -0.0175998  0.0762198  0.203532 
H  1.29463     1.28439   -3.87681   0.101156  -0.159429  -0.181956 
36
Energy=-233.227084354 Properties=species:S:1:pos:R:3:forces:R:3
C  2.25446   -5.6484   -0.486026  -0.0492027  -0.168951  -0.244723   
N  1.98824   -4.80381   0.639316   0.0220628  -0.133655   0.631026   
C  2.31918   -5.29971   1.96234   -0.451301   -0.41606    0.210301   
C  1.70964   -3.47825   0.446834  -0.0932087   0.941187  -0.00516316 
C  2.1393    -2.75229  -0.677224  -0.0136504  -0.487943  -0.423888   
C  1.75197   -1.44332  -0.911747   0.286246    0.362517   0.498612   
C  0.971181  -0.748562  0.0119882  0.368752   -0.626338   0.959845   
C  0.614357   0.662192 -0.0563423 -0.648502    1.31148   -0.327704   
C  1.39062    1.76763  -0.0360632 -0.237078   -0.701758   0.0818065  
C  1.03663    3.17924  -0.219438  -0.982693   -0.343592   0.103418   
C -0.165267   3.66592   0.312416   0.172524   -0.316205  -0.102928   
C -0.565712   4.95961   0.0669327  0.514474    0.51518   -0.782702   
C  0.207671   5.75955  -0.788041   0.0674433  -0.38797    0.0777052  
N -0.257147   7.09315  -1.15031   -0.56247    -0.216181  -0.0170331  
O  0.268424   8.02037  -0.584222   0.21416     0.186582  -0.0367945  
O -1.16951    7.18541  -1.95313    0.542708   -0.232255   0.396608   
C  1.42538    5.28749  -1.30157   -0.776183    1.46532    0.0729635  
C  1.8397     4.03606  -0.984671  -0.132728   -1.24213    0.298688   
C  0.556528  -1.46017   1.16451    0.360184    0.385708  -0.678547   
C  0.957171  -2.75009   1.38784   -0.053388   -0.311627   0.0874555  
H  3.11495   -5.27561  -1.04483    0.141526   -0.333346  -0.139124   
H  1.39807   -5.73801  -1.17555    0.10402     0.402351   0.212477   
H  2.42534   -6.65349  -0.126091   0.319757   -0.194356   0.0716563  
H  2.37857   -4.47828   2.67397   -0.0360997   0.056969  -0.10867    
H  1.54348   -6.01409   2.34952    0.529135    0.40426   -0.376711   
H  3.29965   -5.8035    1.99138   -0.289752    0.0523783 -0.250975   
H  2.81109   -3.24086  -1.39215   -0.437104    0.281316   0.192361   
H  2.13763   -0.906859 -1.77054   -0.0576142  -0.127841   0.0137497  
H -0.476325   0.779412 -0.122645   0.281877    0.254155  -0.14362    
H  2.42842    1.67102   0.178749   0.840604   -0.436003  -0.270591   
H -0.791862   2.98917   0.888101   0.176618    0.273471  -0.020857   
H -1.4609     5.36498   0.485517  -0.374984    0.0626815  0.113754   
H  2.02047    5.9473   -1.92624   -0.105319   -0.178864   0.0673898  
H  2.73525    3.64542  -1.4176     0.434003   -0.113072  -0.0548618  
H -0.0531603 -0.985247  1.91497   -0.00760171  0.225907  -0.000205642
H  0.663634  -3.19344   2.32837   -0.0672149  -0.213316  -0.104719   
36
Energy=-233.27198111 Properties=species:S:1:pos:R:3:forces:R:3
C  3.15427   -0.099255  -5.43815  -0.0167714   0.0682156 -0.374331   
N  3.35444   -0.968588  -4.31798   0.531881   -0.0554775 -0.000787358
C  4.46156   -1.90612   -4.35363   0.280449   -0.173786  -0.455337   
C  2.70574   -0.718716  -3.13961  -0.303463    0.0900492  0.800316   
C  2.26441    0.558896  -2.75481  -0.205015    0.223618  -0.38977    
C  1.50947    0.774282  -1.61372   0.48933    -0.0775805  0.461986   
C  1.21657   -0.271165  -0.738013  0.927284   -0.769565  -0.112674   
C  0.549221  -0.143194   0.550129 -1.1814      0.266765   0.902516   
C  0.894665   0.562409   1.64913   0.0909939   0.583566  -0.0448285  
C  0.160973   0.948794   2.87317  -0.458117   -1.46356   -0.818082   
C  0.740445   1.06885    4.14363   0.342586    0.0037077 -0.542013   
C -0.0484449  1.22971    5.25989  -0.739007   -0.0431446 -0.400184   
C -1.44385    1.19297    5.11669  -0.0507263   0.265252   0.112513   
N -2.28476    1.264      6.30549   0.0279386  -0.312011  -0.979824   
O -1.72644    1.4077     7.36569   0.095066    0.12227    0.435221   
O -3.48749    1.13536    6.15605   0.336906    0.122468   0.0235122  
C -2.02982    1.10041    3.8449   -0.620194    0.331908   1.22719    
C -1.23347    1.02043    2.75056   0.418859   -0.379602  -0.19022    
C  1.68197   -1.55936   -1.09937  -0.1819      0.780696   0.145556   
C  2.43692   -1.75436   -2.22467   0.145341   -0.205161  -0.254311   
H  2.86957    0.898279  -5.09822   0.151304   -0.133023  -0.405095   
H  2.38435   -0.466624  -6.13754  -0.107587   -0.0613175  0.340996   
H  4.06493   -0.0708386 -6.02025   0.317906    0.373936  -0.116534   
H  4.09093   -2.92938   -4.33723  -0.0531463  -0.239782  -0.120573   
H  5.07368   -1.7936    -5.28883  -0.643369    0.077313   0.85086    
H  5.13413   -1.80849   -3.48525  -0.225804    0.236669  -0.217984   
H  2.53348    1.41757   -3.38042  -0.311348   -0.28704    0.417614   
H  1.22281    1.78062   -1.33234  -0.00402536 -0.0648017 -0.120964   
H -0.366814  -0.749859   0.573859  0.126029    0.270145   0.224651   
H  1.85034    1.02889    1.68906   0.895794    0.269726  -0.459439   
H  1.82131    0.992306   4.2324   -0.215155    0.098538   0.0498981  
H  0.368386   1.35482    6.23534   0.166005   -0.0552317  0.330142   
H -3.11293    1.11709    3.76562   0.192566   -0.0605253  0.0600369  
H -1.66843    0.889911   1.78318  -0.145958    0.114337  -0.365351   
H  1.48543   -2.41197   -0.470958 -0.0625209   0.0456732  0.212287   
H  2.8196    -2.75187   -2.38545  -0.0107284   0.0367517 -0.226993   
36
Energy=-232.912597372 Properties=species:S:1:pos:R:3:forces:R:3
C  6.53789   2.27752    0.0609648  0.110967   -0.0710598  0.524467  
N  5.80866   1.50024   -0.895315   0.0603732  -0.187983  -0.194575  
C  6.49651   1.10085   -2.10907   -0.221445    0.293985  -0.604478  
C  4.61822   0.919799  -0.552204  -0.748287   -0.532541   0.0352975 
C  4.27098   0.588338   0.768664   0.256051    0.178803   0.221653  
C  3.01808   0.107718   1.11169   -0.285271   -0.578367  -0.244858  
C  2.05528  -0.149613   0.135777  -0.00881925  1.63558   -1.59538   
C  0.665212 -0.579095   0.291014  -1.34982    -0.843677   1.71664   
C -0.510797  0.0856914  0.298845   1.32978    -0.0739418 -0.0987304 
C -1.90651  -0.336934   0.509443   0.235005   -1.29886    0.298305  
C -2.45418  -0.391668   1.79837    0.5124      0.207688  -0.279569  
C -3.69259  -0.954074   2.00886   -0.505873   -0.311223  -0.87473   
C -4.36446  -1.54233    0.926481   0.129404    0.176674  -0.103081  
N -5.6293   -2.23187    1.15062    0.512475   -0.351725  -0.0337738 
O -6.48107  -1.62129    1.74902   -0.195128    0.132487   0.168071  
O -5.73112  -3.38251    0.761918   0.13989     0.624508  -0.0648412 
C -3.83413  -1.46681   -0.370603  -1.42485    -0.542269   0.630172  
C -2.6483   -0.839989  -0.568207   1.08856     0.26536    0.337466  
C  2.40387   0.151957  -1.20369    0.147608   -0.221489   0.809245  
C  3.65041   0.615663  -1.52831    0.360694    0.0574638 -0.225096  
H  7.5646    1.91344    0.131529   0.0912916   0.17563    0.115238  
H  6.09157   2.27192    1.06975    0.143297   -0.222024  -0.530933  
H  6.50876   3.31322   -0.247968   0.348105    0.500417  -0.210092  
H  6.73253   0.0387369 -2.07904   -0.0188374  -0.292286   0.00321992
H  5.87251   1.27268   -3.02725    0.525503    0.0426848  0.788425  
H  7.4573    1.62601   -2.23962   -0.575636    0.0525924  0.204505  
H  5.02383   0.710645   1.55567   -0.482419   -0.0701754 -0.251378  
H  2.8042   -0.172839   2.13619    0.0476618   0.17266   -0.0209635 
H  0.686393 -1.62623    0.623862  -0.564435    0.0442845 -0.274689  
H -0.51647   1.13544    0.124202   0.428042    0.896654  -0.333996  
H -1.86409  -0.0174526  2.6313    -0.20404    -0.0459747 -0.160291  
H -4.14626  -0.980474   2.9755    -0.0889361  -0.0578773  0.371626  
H -4.39985  -1.8955    -1.19272    0.15253     0.0201119  0.148799  
H -2.20706  -0.82857   -1.54146    0.121572    0.131321  -0.396237  
H  1.70489  -0.0169971 -2.00578   -0.177706   -0.0800064  0.065291  
H  3.86163   0.744271  -2.58006    0.110298    0.172577   0.0592639 
36
Energy=-233.350124056 Properties=species:S:1:pos:R:3:forces:R:3
C  2.63284  -0.87704    -4.1134    -0.0974237  0.197436   -0.313926 
N  2.70113  -1.17615    -2.70048    1.35725   -0.62735    -1.50424  
C  4.01019  -1.45839    -2.16074   -0.0276296 -0.0109803   0.805103 
C  1.70502  -0.806691   -1.87269   -1.96153   -0.116474    1.2495   
C  0.44141  -1.45683    -1.94162    0.383154   1.28038     1.70784  
C -0.558516 -1.14193    -1.0298    -0.476267  -0.127839   -0.36018  
C -0.422505 -0.179363    0.0015963  1.12141   -0.399531   -0.886387 
C -1.42399   0.254213    0.937728  -0.529165  -0.889582   -0.322869 
C -2.74617   0.0187642   0.740602   0.40777    0.660503    0.683387 
C -3.85629   0.470006    1.55874    0.396146   0.217893    0.0416431
C -3.6943    1.07907     2.81087   -0.205498  -0.261409    0.699759 
C -4.8111    1.48936     3.54554    0.957069  -0.440066   -0.438516 
C -6.08758   1.38809     2.98989   -0.146359   0.563332    0.424622 
N -7.19917   2.01577     3.67021   -0.842743   0.122318   -0.616618 
O -7.10435   2.38903     4.81744    0.702851  -0.212593    0.315181 
O -8.22421   2.20105     3.02117    0.51264   -0.37368    -0.113448 
C -6.27179   0.821794    1.73463    1.04112   -0.550824   -0.231378 
C -5.1541    0.336005    1.06094   -0.460466   0.511743    0.562931 
C  0.869999  0.381179    0.0801034  0.123113   0.213747   -0.130975 
C  1.88012   0.113994   -0.828608  -0.593703  -0.0302031  -0.209657 
H  3.25341  -0.00380745 -4.31928    0.305879   0.277651   -0.0670638
H  1.61566  -0.55088    -4.36693    0.161431  -0.525232   -0.0166061
H  3.00812  -1.66633    -4.8052    -0.514876   0.138203    0.727042 
H  4.81807  -1.10801    -2.8122    -0.217925  -0.13942     0.140874 
H  4.09423  -0.978908   -1.16727    0.218614  -0.145061   -0.465987 
H  4.09811  -2.54863    -1.9633     0.14243    0.399404   -0.359454 
H  0.30845  -2.31719    -2.52392   -0.10782   -0.604216   -1.07062  
H -1.48472  -1.71848    -1.16982    0.323844   0.405725    0.385238 
H -1.00238   0.693821    1.82318   -0.259885   0.345164    0.157315 
H -3.02223  -0.462696   -0.169978  -0.179173  -0.220906   -0.417459 
H -2.68204   1.11996     3.23954   -0.717511   0.16475    -0.136389 
H -4.65836   1.8339      4.55583   -0.228564   0.268933   -0.0432254
H -7.23492   0.665233    1.3005    -0.403123   0.231505    0.014012 
H -5.25763  -0.100725    0.100508  -0.277381  -0.366724   -0.60122  
H  1.07916   1.10783     0.856324  -0.0745048  0.00905766 -0.0208767
H  2.79097   0.686174   -0.840375   0.166818   0.0343483   0.412651 
36
Energy=-232.631825219 Properties=species:S:1:pos:R:3:forces:R:3
C -6.62481   1.07796     1.13165   -0.534276  -0.12686    0.103765  
N -5.63118   0.565701    2.04899   -1.50818    0.735291   0.661744  
C -6.04459  -0.111177    3.25713   -1.23102   -0.734242  -0.723052  
C -4.37079   0.365912    1.61832    2.67022    0.445237  -0.508537  
C -3.53329   1.47705     1.32147    0.840484  -2.02641    0.328353  
C -2.20538   1.27721     0.964902   0.172066   0.375443  -0.453656  
C -1.59147   0.00417605  0.858499  -2.09776    0.609148  -0.335137  
C -0.304012 -0.285693    0.260464   1.09141    0.997732  -0.00256539
C  0.244208  0.283235   -0.843268  -0.851477  -0.291555   0.931787  
C  1.5317    0.101406   -1.49778    0.743655  -1.05597    0.678401  
C  2.73138   0.179779   -0.776905   0.271048   0.439481  -0.191906  
C  3.95033  -0.0972416  -1.40358   -0.599014   0.179675   0.195634  
C  3.96903  -0.553443   -2.72264   -0.137785  -0.247307   0.122392  
N  5.19459  -1.05598    -3.3051     1.46048   -0.717168   0.449473  
O  5.82037  -0.406904   -4.11228   -0.651528   0.440438  -0.190494  
O  5.6151   -2.12993    -2.88548   -0.852479   0.5809     0.0147446 
C  2.79018  -0.675185   -3.44776   -0.500733   0.762269   0.700839  
C  1.5972   -0.305295   -2.83209    0.524103  -0.0396008  0.256505  
C -2.43636  -1.06048     1.23744    0.131113  -0.0896434 -0.174995  
C -3.77154  -0.901697    1.56847    0.130403   0.552464  -0.293375  
H -7.55737   0.539897    1.30723   -0.188215  -0.0681221  0.0669533 
H -6.35686   0.823057    0.0979469  0.180994   0.46053    0.20517   
H -6.88796   2.15498     1.2465     0.57607   -0.459591  -0.108737  
H -5.50277   0.186699    4.16131    0.0430339  0.0138608 -0.418766  
H -7.12439   0.0950912   3.38134    0.512357   0.0242979  0.268305  
H -5.97751  -1.20827     3.09219    0.0957004  0.311451   0.511762  
H -3.82422   2.45272     1.56719   -0.685437   1.01231   -0.138449  
H -1.6518    2.20842     0.77449    0.110416  -0.666319  -0.0234346 
H  0.219795 -0.923484    0.948849   0.712684  -0.537781  -0.408486  
H -0.380833  0.929626   -1.41657   -0.655862   0.371193  -0.276553  
H  2.69316   0.570118    0.250849   0.178053  -0.379092  -0.575883  
H  4.85992   0.0976539  -0.858249   0.122479  -0.278479  -0.0672702 
H  2.76476  -0.957035   -4.47758    0.194671  -0.276908  -0.273383  
H  0.67873  -0.386915   -3.35518   -0.547354  -0.0548094 -0.521316  
H -2.04645  -2.07131     1.2159     0.0550528  0.0323664 -0.0917493 
H -4.42632  -1.74746     1.68306    0.224625  -0.294226   0.281916  
36
Energy=-232.44357389 Properties=species:S:1:pos:R:3:forces:R:3
C -2.49231   5.31228    1.28873  -0.0303422  0.794148   0.638881 
N -3.02771   4.13561    1.93977   0.378323   1.9494     0.554085 
C -4.30017   4.24906    2.61281  -0.495299  -0.776366  -0.488275 
C -2.58379   2.92599    1.5477    1.20748   -2.44596   -0.117611 
C -1.26933   2.50265    1.88991  -1.63482   -1.41488   -0.571863 
C -0.840092  1.22141    1.56645   0.532636  -0.080081  -0.220624 
C -1.63275   0.262998   0.886771  0.176934   2.47218   -0.479313 
C -1.16903  -0.951167   0.214877  0.787542  -0.353713   0.536681 
C -0.175648 -1.14998   -0.688512 -2.61331    0.287989   0.906378 
C  0.116984 -2.42853   -1.32755   0.64916   -0.398645  -0.157809 
C -0.762457 -3.35043   -1.9121   -0.162254  -0.0874643  0.738075 
C -0.276105 -4.54616   -2.44969  -0.0803467  0.649559   0.259435 
C  1.09902  -4.78059   -2.49935   0.0132528  0.22296   -0.217824 
N  1.62409  -5.89937   -3.25203  -0.484718  -1.02811   -1.23149  
O  2.12141  -6.85386   -2.69881   0.174493   0.439113   0.67697  
O  1.46828  -5.87655   -4.46919  -0.0662484  0.614984   0.800985 
C  1.99443  -3.86543   -1.95988  -0.733933   0.418195   0.602196 
C  1.48145  -2.72504   -1.34713  -0.110643  -0.703229  -0.777722 
C -2.95148   0.699023   0.638244  0.110417  -0.203996  -0.202494 
C -3.4041    1.97726    0.918868  0.651478   0.0849339  0.101403 
H -2.54783   6.11804    2.022     0.124895   0.271539   0.161513 
H -3.15225   5.64169    0.475541  0.302947  -0.203115  -0.379297 
H -1.4225    5.27954    0.977576 -0.975293  -0.578745   0.0824864
H -4.56462   5.28647    2.84453   0.243186  -0.36703   -0.060492 
H -5.07232   3.80183    1.95881  -0.235886   0.4368     0.283518 
H -4.29936   3.62075    3.52962   0.175295   0.524143  -0.331642 
H -0.68479   3.05019    2.56479   0.679046   0.969869   0.342356 
H  0.186394  1.00099    1.89449  -0.487662  -0.294491  -0.368869 
H -1.68537  -1.73143    0.743654 -0.0534257 -1.06733   -0.605803 
H  0.278963 -0.281338  -1.10799   0.515315   0.334107  -0.0972766
H -1.84251  -3.157     -1.83359   0.611481  -0.202255  -0.215929 
H -0.989513 -5.28732   -2.77288   0.136485  -0.0158153 -0.277516 
H  3.04804  -4.03492   -1.91776   0.329394  -0.200645  -0.240187 
H  2.13578  -2.00473   -0.926571  0.579304   0.323652   0.318074 
H -3.64221   0.0238585  0.147003  0.0953507 -0.0348872 -0.0741534
H -4.35605   2.32739    0.560596 -0.310236  -0.336812   0.11315  
36
Energy=-232.114867687 Properties=species:S:1:pos:R:3:forces:R:3
C -1.74359   -5.58986  -0.67281   -0.717416   0.290614   0.557199 
N -0.611007  -4.74993  -0.995594   0.265153  -2.50804   -1.05677  
C  0.234406  -5.20376  -2.07522    0.406689  -0.599023   0.213098 
C -0.583042  -3.44243  -0.673696   0.29201    2.2611     1.35845  
C -0.427202  -3.04454   0.68334    0.522071   1.32441   -1.79423  
C -0.306449  -1.69923   1.00892   -0.19551    0.431964   0.500399 
C -0.336151  -0.644317  0.0628337 -2.32199   -1.81755   -0.42973  
C -0.660325   0.79079   0.272211   0.504654   0.816752   1.13373  
C -1.7606     1.4947    0.641484   0.284987  -1.46865   -0.650381 
C -2.11399    2.91535   0.80365    2.12226    0.561035   0.199701 
C -2.51008    3.49137   2.01869   -0.713977  -0.0713101 -0.114571 
C -2.58909    4.88148   2.14778   -0.262558  -0.960841  -0.214952 
C -2.17456    5.70437   1.09925    0.13093    0.273526   0.525101 
N -2.05664    7.12732   1.33112    0.645339   0.733866  -0.689768 
O -2.52931    7.64516   2.31747   -0.390763  -0.597033   0.319994 
O -1.41401    7.77914   0.513541  -0.308738  -0.66164    0.043672 
C -1.7426     5.15801  -0.102916  -0.573565  -0.965328   0.0498006
C -1.76016    3.77243  -0.240521   0.0413275  0.755623   0.494428 
C -0.413084  -1.09022  -1.27365   -0.180217   0.143954   0.0461635
C -0.564946  -2.41885  -1.63307   -0.0421648 -0.170576   0.590164 
H -2.65584   -5.00071  -0.776375  -0.322294   0.128656  -0.13544  
H -1.69363   -5.82352   0.398739   0.0047686 -0.50656   -0.153491 
H -1.91533   -6.49813  -1.29566    0.748028   0.716505   0.491306 
H -0.0353426 -4.7876   -3.05189    0.0822792 -0.217926  -0.0470539
H  1.28557   -4.95351  -1.83778   -0.384652   0.154475  -0.222553 
H  0.198149  -6.31454  -2.08843   -0.0992162  0.691007  -0.228336 
H -0.18815   -3.74302   1.42626   -0.249809  -0.923664   0.754346 
H -0.17479   -1.5129    2.08494   -0.13444    0.356691  -0.552956 
H  0.336917   1.18843   0.223049   0.129638   1.50033   -0.054626 
H -2.68369    0.962703  0.686671  -0.548336  -0.97475    0.259204 
H -2.86006    2.82255   2.81887    0.352728   0.519261  -0.293864 
H -3.01962    5.28617   3.04977    0.267678   0.235136   0.0307942
H -1.47935    5.74994  -0.951987   0.2119     0.420803  -0.0551442
H -1.43573    3.3214   -1.14341    0.205892  -0.150681  -0.676738 
H -0.413231  -0.356484 -2.07109   -0.0952072  0.0618538  0.0716711
H -0.79292   -2.70459  -2.64478    0.322519   0.216013  -0.268624 
36
Energy=-231.700680758 Properties=species:S:1:pos:R:3:forces:R:3
C -7.14868  -0.243567   0.145502  -0.21197   -0.204509    0.244776  
N -6.0583    0.702911   0.221405  -2.19192    0.63231    -0.841645  
C -6.34949   2.00451    0.77509    0.750917  -0.0408122   0.917507  
C -4.78209   0.277852   0.153655   2.36832   -0.625638   -0.951335  
C -4.25988  -0.220705  -1.07226    1.229      0.534483    1.94715   
C -2.91983  -0.574489  -1.16995    1.32772   -0.485689   -0.32978   
C -1.99194  -0.485299  -0.102292  -0.331111   1.89051     2.2184    
C -0.526426 -0.595854   0.373976  -0.436072  -0.718283   -3.5941    
C  0.476819  0.248321   0.0228087 -1.16961   -1.89584    -0.253753  
C  1.86735  -0.139848  -0.156415   0.502419   0.471994    0.779941  
C  2.35513  -1.40032   -0.528314  -0.13317   -0.319572    0.691411  
C  3.73223  -1.62463   -0.62089   -0.900034   0.279253   -0.0069654 
C  4.62509  -0.566385  -0.443913  -0.218304  -0.322649   -0.938635  
N  6.01517  -0.769816  -0.790036   1.52207    0.310227    1.08078   
O  6.37653  -1.0113    -1.91944   -0.981588  -0.132272   -0.125988  
O  6.82321  -0.635812   0.123963  -0.644273   0.0439468  -0.112775  
C  4.16501   0.701574  -0.110865  -0.81295   -0.321764    0.306754  
C  2.79538   0.879506   0.0666472  0.850014  -0.485987   -0.502755  
C -2.53495   0.0867084  1.0677    -1.19989   -0.116756    0.201155  
C -3.87079   0.422298   1.21057   -0.329911  -0.404501   -0.270037  
H -7.61888  -0.315795   1.12719   -0.214102   0.0399297   0.358926  
H -6.74985  -1.24998   -0.0372213 -0.125173   0.377256   -0.401134  
H -7.97822   0.0152479 -0.552559   0.831281  -0.042528    0.0577341 
H -7.35019   2.36548    0.514038   0.355365  -0.236803   -0.0713355 
H -6.25312   1.92732    1.8745    -0.41945    0.378753    0.00316414
H -5.56753   2.7319     0.467256  -0.57378   -0.409876   -0.108549  
H -4.80069  -0.131975  -1.96479   -0.867868  -0.333628   -0.769842  
H -2.62633  -0.930831  -2.16832    0.271911   0.100731    0.547026  
H -0.388175 -1.58924    0.7601     0.57316   -0.156498    0.198862  
H  0.196933  1.22298   -0.307139  -0.0172931  0.464894   -0.281924  
H  1.63385  -2.22431   -0.632738   0.532859   0.408075   -0.0713985 
H  4.07471  -2.63437   -0.781684   0.163609   0.094841   -0.253354  
H  4.81557   1.52252    0.0975481  0.417984   0.159237   -0.140186  
H  2.4093    1.83395    0.319345  -0.047716   0.676793    0.281529  
H -1.89343   0.222179   1.93048   -0.0773303  0.00809906  0.0140556 
H -4.28297   0.692448   2.16676    0.206886   0.382268    0.176328  
36
Energy=-231.957205535 Properties=species:S:1:pos:R:3:forces:R:3
C -3.9695    -4.32486   2.97967   0.106177  -0.357819   -0.92076   
N -3.87851   -2.88195   2.91879  -0.81319   -0.679523    1.86638   
C -4.32443   -2.14717   4.08035  -0.695553  -0.773231    0.62724   
C -3.02313   -2.2605    2.08447   1.11739    1.14183    -2.23598   
C -3.28019   -2.238     0.685343  1.60245    1.21385     1.17905   
C -2.4499    -1.52126  -0.167495  0.626836   0.622978   -1.01525   
C -1.31428   -0.786879  0.256611 -0.176812   0.870535    2.37922   
C -0.259443   0.210369 -0.187211 -1.5568    -0.0485282  -2.85594   
C -0.581748   1.35963  -0.833566 -0.277487  -1.21387     0.461715  
C  0.111783   2.233    -1.77864   2.01645   -0.094292    0.361602  
C  1.10905    3.12353  -1.3574   -0.171881   0.618009   -0.155187  
C  1.87054    3.82557  -2.29685  -0.637087  -0.200445    0.596714  
C  1.71126    3.56554  -3.65899   0.567509   0.132737    0.124348  
N  2.65383    4.13621  -4.59619   0.208991  -0.402047   -1.08385   
O  3.38244    5.04843  -4.27773  -0.259651   0.165346    0.711444  
O  2.72123    3.62407  -5.7095   -0.471475  -0.00541296  0.585851  
C  0.754867   2.65988  -4.10103  -0.655524   0.037363    0.961003  
C -0.0548589  2.04149  -3.15182   0.485764   0.289217    0.0700234 
C -1.14478   -0.773549  1.65734  -0.274179  -0.911736    0.551332  
C -1.93337   -1.49968   2.5339    0.02159   -0.488311   -0.415709  
H -3.15333   -4.74065   2.38722   0.206838  -0.0165272  -0.0590863 
H -4.87598   -4.62341   2.43702  -0.192297  -0.290909    0.511218  
H -3.88782   -4.82445   3.97271  -0.31941    0.83484    -0.459489  
H -3.69542   -1.29226   4.35109  -0.202002  -0.316791   -0.133018  
H -5.36093   -1.80723   3.89581   0.288364   0.190306    0.0691348 
H -4.40314   -2.86974   4.9212    0.226633   0.611485   -0.134059  
H -4.19576   -2.56958   0.299666 -0.774653  -0.869525   -0.339741  
H -2.75531   -1.56312  -1.22336   0.441772   0.270383    0.340285  
H  0.723966  -0.221824 -0.153438  0.316173   0.229491   -0.145756  
H -1.59003    1.6965   -0.749598 -0.987159  -0.233091   -0.0263449 
H  1.19451    3.33348  -0.280965  0.189893  -0.142713   -0.671811  
H  2.53666    4.59514  -1.94079   0.271961  -0.0996803  -0.224598  
H  0.555005   2.47991  -5.13461   0.254013  -0.0259342  -0.373162  
H -0.793741   1.34368  -3.45348  -0.511939  -0.415436   -0.358385  
H -0.318354  -0.213871  2.0793   -0.0348656 -0.0301549  -0.00238014
H -1.67063   -1.60327   3.57188   0.0631653  0.387609    0.213932  
36
Energy=-232.466146082 Properties=species:S:1:pos:R:3:forces:R:3
C -6.40739   1.94142      0.867403  -0.663497   0.170737    0.0314328 
N -6.0266    0.55057      0.75382   -2.09904    1.04785     0.774892  
C -7.03704  -0.400942     0.35565    0.551432  -0.64167    -0.653485  
C -4.7234    0.240823     0.613559   2.50832   -0.851228    0.548594  
C -3.8293    0.402943     1.7083     0.401827  -1.35349    -1.74424   
C -2.50458  -0.000685593  1.59589    0.462953   0.311195    0.193165  
C -1.94297  -0.576465     0.428888  -1.58935    2.09344     0.051415  
C -0.520398 -0.689904     0.0836773  0.514895  -0.171046    0.891235  
C  0.479933  0.225156     0.0169462 -2.14542   -1.72703    -1.10352   
C  1.83697  -0.0625158   -0.442325   0.762161   0.157075    0.36298   
C  2.2825   -0.638928    -1.63994   -0.324804  -0.630762    0.273324  
C  3.64849  -0.84109     -1.86019   -0.933925   0.177824    0.207184  
C  4.5814   -0.375308    -0.932227   0.117344   0.184464   -0.869078  
N  5.98188  -0.388468    -1.29452    1.0356    -0.00414156  1.09716   
O  6.34447  -0.355159    -2.44858   -0.827876  -0.14291    -0.316192  
O  6.79028  -0.389517    -0.37107   -0.619638  -0.0005829  -0.0592012 
C  4.1668    0.232829     0.246155  -0.898274  -0.398095    0.0468094 
C  2.79931   0.339966     0.486106   0.920422  -0.0215415  -0.717208  
C -2.8836   -0.789484    -0.601054   0.280037   0.075688   -0.0938167 
C -4.20262  -0.373089    -0.535493   0.215283   0.323968    0.545478  
H -7.47871   2.00368      0.671457  -0.100478   0.0184355   0.0950971 
H -5.95145   2.53618      0.0650918  0.307115   0.115241    0.367176  
H -6.27053   2.40907      1.86988    0.388199  -0.414477   -0.603628  
H -8.04768   0.0205256    0.384227   0.417179  -0.160299    0.0991405 
H -6.80144  -0.742362    -0.669956  -0.539083   0.0123572   0.114437  
H -6.96447  -1.31272      0.987097  -0.210245   0.537227   -0.0926574 
H -4.1861    0.621816     2.66838   -0.498593   0.731971    0.845024  
H -1.91289   0.158486     2.50936    0.103754  -0.186516   -0.643364  
H -0.382011 -1.75553      0.0658634  1.07392   -0.387759   -0.635036  
H  0.20259   1.25242      0.0875467  0.0515328  0.565715    0.291736  
H  1.52761  -1.0245      -2.34108    0.544697   0.268229    0.26784   
H  3.94696  -1.40237     -2.73117    0.221369   0.238612   -0.0782137 
H  4.84323   0.54413      1.01175    0.463014   0.168038    0.00295355
H  2.44748   0.799908     1.37411   -0.0509465  0.248337    0.687558  
H -2.5536   -1.25165     -1.52397    0.103465   0.0746491   0.00858476
H -4.84258  -0.396051    -1.39985    0.0566531 -0.429501   -0.193584  
36
Energy=-232.617758771 Properties=species:S:1:pos:R:3:forces:R:3
C -6.66863   1.52885  -0.737602   0.303075    0.481943   -0.309744  
N -6.094     0.436544  0.0162948 -1.88915    -0.312867    0.36434   
C -6.96348  -0.657135  0.385468  -1.21468     0.372626   -0.55651   
C -4.76881   0.196073  0.0135259  2.43518     0.328431    0.551397  
C -3.88193   1.07759   0.692144   0.769349   -1.94219    -0.686438  
C -2.52602   0.784206  0.768804   0.198833    0.559048    0.0360774 
C -1.9252   -0.364091  0.195011  -1.55431     0.465825    0.149204  
C -0.523581 -0.682664  0.147451   0.724995    0.670649    0.622577  
C  0.450625  0.250655  0.296739   0.49054     1.05043    -1.0455    
C  1.90651   0.289784  0.0225844 -0.641647   -1.98389     1.11064   
C  2.84355   1.26888   0.380837  -0.307565    0.349126   -0.525621  
C  4.21299   1.00899   0.26952   -0.782927    0.101663   -0.293701  
C  4.65414  -0.262476 -0.100835  -0.00480908  0.0167032   0.249566  
N  6.05905  -0.594863 -0.0068204  1.12623    -0.275087    0.912408  
O  6.86263  -0.135773 -0.786519  -0.494638    0.334365   -0.447182  
O  6.41272  -1.29963   0.933659  -0.882185    0.208191   -0.527382  
C  3.74523  -1.26187  -0.425485  -0.849129    0.632774   -0.210042  
C  2.3879   -0.95223  -0.396625   1.37418    -0.0177791   0.096752  
C -2.85278  -1.2465   -0.398185   0.0352603  -0.0278272  -0.162234  
C -4.20477  -0.972787 -0.519436   0.315065    0.550649   -0.0177379 
H -6.30222   1.48053  -1.76397    0.0342907  -0.0933464  -0.409469  
H -6.25362   2.46719  -0.346963  -0.484213    0.00962608  0.110773  
H -7.77888   1.56401  -0.829749   0.907212   -0.230944    0.704727  
H -6.45243  -1.60165   0.601243  -0.0562883   0.477871   -0.123123  
H -7.5511   -0.338239  1.26692    0.233581   -0.262571   -0.0552704 
H -7.70946  -0.781428 -0.429024   0.290619   -0.456583    0.321155  
H -4.24709   1.83362   1.31827   -0.550427    1.07494     0.230744  
H -1.94192   1.52783   1.33068    0.0348974  -0.597772   -0.286782  
H -0.356326 -1.74246   0.0851502  0.39565    -0.168955   -0.30305   
H  0.138917  1.26648   0.386733  -0.723181    0.634016    0.334472  
H  2.47155   2.27106   0.640351   0.39078    -0.550977    0.0541427 
H  4.90121   1.82368   0.428779   0.158985   -0.162328    0.191969  
H  4.03923  -2.22678  -0.77638    0.344471   -0.312555    0.0824591 
H  1.66651  -1.69102  -0.636776  -0.220856   -0.53903    -0.271978  
H -2.49059  -2.16746  -0.839696   0.060597    0.0407485  -0.00759561
H -4.8494   -1.58374  -1.12638    0.0322048  -0.42493     0.115963  
36
Energy=-231.172220325 Properties=species:S:1:pos:R:3:forces:R:3
C -6.91661   0.326887    1.0143    -0.759414  -0.729122   -0.183127  
N -6.09586   0.424586   -0.174924  -0.985014   0.653694   -0.0627227 
C -6.45604   1.38248    -1.19544   -1.0684     0.788546    0.803584  
C -4.81028   0.0254168  -0.131401   2.23904   -1.56984    -0.118807  
C -4.49413  -1.36134    -0.0982978  1.67814    1.6322     -0.60572   
C -3.16974  -1.77871    -0.145411   1.07166   -0.867845    0.341115  
C -2.05936  -0.900813   -0.217349   0.770804   4.3858      1.48308   
C -0.530165 -0.685633    0.163257  -1.57437   -3.71126    -1.29749   
C  0.439794  0.243996    0.356693  -1.65271   -1.3745     -1.07607   
C  1.86836   0.00178747  0.241243  -0.0102226 -0.00525927  0.418235  
C  2.48176  -1.05094    -0.451967   0.121103  -0.597269    0.429428  
C  3.87394  -1.18179    -0.447889  -1.01524    0.0138319   0.0184158 
C  4.66482  -0.205735    0.160559   0.493549   0.591193   -0.410921  
N  6.09701  -0.194789   -0.0484704  0.394161  -1.6115     -0.00633945
O  6.82261   0.630429    0.458449  -0.631932   0.619984    0.236968  
O  6.55102  -1.12642    -0.705901  -0.377981   0.239607   -0.067596  
C  4.08224   0.867696    0.822872  -1.23073   -0.285197    0.142996  
C  2.69239   0.927451    0.884824   0.917197  -0.14168    -0.430518  
C -2.42358   0.457957   -0.327003  -1.5688     0.712112   -0.0610014 
C -3.72969   0.911947   -0.253149  -0.0959523 -0.287216    0.0767082 
H -7.28501  -0.699618    1.03856   -0.148284  -0.340714    0.247738  
H -7.82087   0.934857    0.880078   0.447332   0.1491      0.246262  
H -6.44423   0.486739    2.01114    0.0523087  0.405015   -0.930605  
H -5.71452   1.51551    -1.9906    -0.147829  -0.238386    0.491282  
H -7.41906   1.05553    -1.63092    0.378361   0.0293821  -0.106175  
H -6.68033   2.34684    -0.690436   0.25604    0.0308045  -0.548267  
H -5.23339  -2.08701    -0.25274   -0.920174  -0.672265    0.309561  
H -3.04786  -2.87177    -0.13003    0.347544   0.467354    0.050536  
H -0.362564 -1.745       0.0948122  2.04253   -0.533093    0.367341  
H  0.126797  1.25937     0.447319   0.146877   0.629228    0.218253  
H  1.83675  -1.82273    -0.897407   0.526046   0.447298    0.11985   
H  4.30374  -2.07138    -0.879908   0.232078   0.205172   -0.1714    
H  4.64691   1.60026     1.35682    0.433465   0.200001   -0.0572662 
H  2.2142    1.73334     1.38056   -0.148183   0.561896    0.48866   
H -1.64243   1.20376    -0.41573   -0.318914  -0.0668422  -0.0251047 
H -3.95609   1.96002    -0.166799   0.105906   0.269772   -0.330875  
36
Energy=-232.253450958 Properties=species:S:1:pos:R:3:forces:R:3
C -5.18605    0.34056   -4.38933   0.734412   0.131367  -0.721037 
N -4.67403    1.12293   -3.28356  -1.73807    0.612343  -1.26251  
C -5.53954    2.17213   -2.7986    0.280923   0.461074   0.229344 
C -3.74367    0.609712  -2.45591   2.37279   -0.782157   1.18284  
C -2.39597    0.476401  -2.89189  -0.821196  -0.238266   2.1887   
C -1.41622    0.0331345 -2.0121    1.12172   -0.365981   0.615758 
C -1.659     -0.321432  -0.661487 -1.96101    1.11449    1.1724   
C -1.0149    -0.687341   0.671455  2.21395    0.389199  -2.30378  
C -0.0794022  0.0904081  1.27345  -0.429731  -1.2012    -0.514429 
C  0.971029  -0.345427   2.17469  -0.356778  -0.125588   0.411963 
C  1.11864   -1.66554    2.6225   -0.184212  -0.198629   0.685677 
C  2.15444   -2.00118    3.49987  -0.769913   0.205797  -0.749573 
C  3.10789   -1.04461    3.85239   0.352227  -0.801765  -0.402292 
N  4.2923    -1.47963    4.56021   0.640664   0.953258   1.15917  
O  4.88954   -2.48831    4.2597   -0.732179  -0.276582  -0.549436 
O  4.69102   -0.745385   5.4592   -0.433205   0.0456507 -0.41193  
C  3.00509    0.26232    3.3923   -1.0139    -0.0469737 -0.227026 
C  1.9136     0.595578   2.59438   0.512459  -0.580122   0.291134 
C -2.9911    -0.0989045 -0.252916 -0.756461  -0.190865  -0.706253 
C -3.99901    0.312359  -1.10876   0.155207  -0.329044  -0.4908   
H -4.31694   -0.0015723 -4.9529    0.159212  -0.212947  -0.0800163
H -5.70627    1.01692   -5.08014  -0.250028  -0.286377   0.346308 
H -5.77421   -0.58258   -4.17891   0.0072593  0.793517   0.356698 
H -6.54574    1.81656   -2.55167  -0.0143902  0.177535  -0.0444038
H -5.07757    2.63962   -1.90867  -0.284401  -0.351178  -0.299055 
H -5.57514    2.97867   -3.56251  -0.270287  -0.484198   0.230805 
H -2.07622    0.901842  -3.79395   0.107395   0.0256629 -1.2063   
H -0.410529  -0.0147554 -2.455    -0.270669  -0.107119   0.557108 
H -1.19866   -1.72042    0.903838  0.0903236 -0.132976   0.338034 
H -0.0330765  1.11269    0.973516  0.184854   0.479258  -0.303835 
H  0.338185  -2.39319    2.35508   0.643746   0.288718   0.220715 
H  2.1617    -2.99218    3.92485   0.318474  -0.0384613 -0.0780746
H  3.67402    1.04007    3.68934   0.455711   0.0285512  0.110957 
H  1.80447    1.58301    2.22431   0.0417542  0.744591  -0.0696435
H -3.26699   -0.314309   0.772639 -0.0171085  0.0101347 -0.0332491
H -5.03113    0.305047  -0.805686 -0.089536   0.289281   0.356023 
36
Energy=-234.002027339 Properties=species:S:1:pos:R:3:forces:R:3
C -2.54708    4.3026    -0.313332  -0.377413  -0.310959    0.167998   
N -2.6084     2.99233   -0.924456   0.0577948  0.325338    0.213878   
C -3.70437    2.69177   -1.79283   -0.265273  -0.136638   -0.141296   
C -1.581      2.10027   -0.748773   0.203498  -0.130736    0.0116528  
C -0.98975    1.92703    0.51403    0.310796  -0.295951   -0.491719   
C  0.0565988  1.05035    0.679684  -0.15925   -0.248137   -0.240474   
C  0.550164   0.273193  -0.387016  -0.0342377  0.394322    0.31165    
C  1.63603   -0.648894  -0.2366     0.26082   -0.366571   -0.310806   
C  2.47303   -0.795821   0.813031  -0.353062   0.094109   -0.0891847  
C  3.56115   -1.72498    0.894544   0.346497  -0.202027    0.277193   
C  3.96351   -2.56356   -0.155831  -0.343794   0.137162   -0.400567   
C  5.03529   -3.40725   -0.0299792  0.221517  -0.172204    0.0749282  
C  5.7612    -3.43699    1.15581    0.0768348  0.131643    0.367573   
N  6.89875   -4.2984     1.27967   -0.184576  -0.0151812  -0.380524   
O  7.17066   -5.03664    0.352365  -0.16552   -0.023878   -0.261134   
O  7.54589   -4.25191    2.29838    0.216115   0.159153    0.652431   
C  5.39643   -2.60953    2.22519    0.147828  -0.330217    0.00390444 
C  4.29799   -1.79679    2.0958     0.16569    0.152511   -0.218467   
C -0.0384151  0.461555  -1.6465     0.136692  -0.32463    -0.000813772
C -1.07853    1.33429   -1.81663   -0.142697   0.275521    0.0519855  
H -2.59945    5.06944   -1.0824    -0.199555   0.1367     -0.163598   
H -1.59708    4.41065    0.178606   0.392005   0.035133    0.211265   
H -3.3353     4.48941    0.43979    0.0752676 -0.199467   -0.355769   
H -3.80623    3.38839   -2.63846    0.0428152 -0.0217598   0.232506   
H -3.57626    1.68762   -2.17927    0.0823634 -0.117996   -0.197871   
H -4.64628    2.65507   -1.22843    0.0322531  0.346047   -0.00770606 
H -1.37082    2.44376    1.36503   -0.168759   0.320214    0.296079   
H  0.443889   0.901022   1.67221    0.129287  -0.00304208  0.073472   
H  1.79102   -1.28747   -1.1078    -0.0160541  0.169882    0.165097   
H  2.33659   -0.184324   1.69273   -0.0165888  0.0729687   0.0289693  
H  3.42789   -2.53148   -1.10251    0.147615  -0.0462422   0.260377   
H  5.36116   -4.06077   -0.822472  -0.0799605  0.0055925  -0.152465   
H  5.97205   -2.64092    3.14802   -0.126016  -0.00651585 -0.272176   
H  4.05029   -1.14957    2.91858   -0.198479   0.0824975   0.0859997  
H  0.338965  -0.0883701 -2.5096    -0.0796218  0.127128    0.286908   
H -1.4699     1.48847   -2.80755   -0.134834  -0.0137704  -0.0892961  
36
Energy=-232.920841371 Properties=species:S:1:pos:R:3:forces:R:3
C  4.90002   -0.294534  4.48543    0.2515       0.0993632  -0.0613231 
N  4.94513   -0.687763  3.09344    0.534178    -0.15909     0.323967  
C  6.11926   -1.34468   2.60823    0.261491    -0.144487   -0.208562  
C  3.8406    -0.534988  2.29415   -0.46742      0.104054   -0.149029  
C  3.07837    0.644411  2.34199   -0.0374863   -0.750759   -0.302265  
C  1.95756    0.782565  1.55742   -0.285117    -0.276864   -1.00528   
C  1.55153   -0.223944  0.658802   1.42206     -0.364194    0.485457  
C  0.425678  -0.211756 -0.236981  -2.00261      1.17649    -0.98045   
C  0.271964   0.519809 -1.36174    1.35906      1.15298    -0.421519  
C -0.84427    0.852492 -2.23765   -1.56913     -1.82133     1.02932   
C -0.886695   1.28262  -3.5724     1.26055      0.00030751  0.581228  
C -2.06174    1.32639  -4.27506   -0.776023     0.127749    0.0201893 
C -3.24857    0.926387 -3.67061    0.313218    -0.152088    0.598394  
N -4.47349    0.942209 -4.41269   -0.612492     0.403678   -0.452016  
O -4.93459    2.01787  -4.74309    0.417476     0.0453138   0.145881  
O -4.99593   -0.112032 -4.68539    0.0733919   -0.47478     0.210303  
C -3.24716    0.483    -2.34218   -0.530311     0.2195     -0.424677  
C -2.06739    0.479944 -1.64074   -0.376971    -0.0394384  -0.513493  
C  2.3118    -1.40257   0.62653   -0.267484     0.0994182  -0.0596513 
C  3.42674   -1.54543   1.40688    0.308923     0.0633117   0.508471  
H  4.14064   -0.866793  5.0128    -0.0635482   -0.245735    0.200378  
H  4.60846    0.739351  4.53287   -0.0576558    0.609383    0.272855  
H  5.86427   -0.393452  5.01816   -0.410362    -0.147479   -0.612727  
H  6.35793   -2.27897   3.1382    -0.045089     0.185964   -0.00754891
H  5.98594   -1.56307   1.55534   -0.0664067   -0.193631   -0.163816  
H  6.98361   -0.667468  2.64507   -8.34371e-05 -0.0683255   0.320234  
H  3.38213    1.46      2.95759    0.0593157    0.26491     0.326962  
H  1.43404    1.7222    1.57783   -0.254653     0.079006   -0.0123678 
H -0.432823  -0.779748  0.125161   0.146045    -0.148817   -0.115635  
H  1.10787    1.08358  -1.74881    0.839891    -0.0343271   0.387489  
H  0.0361569  1.56921  -4.07274   -0.130933    -0.0868401   0.130209  
H -2.1182     1.65446  -5.3        0.23528      0.0641691  -0.0672544 
H -4.18168    0.17199  -1.87973    0.224628     0.0488931  -0.13275   
H -2.08275    0.110734 -0.630465   0.0205075    0.128894    0.0620934 
H  2.01082   -2.22488  -0.0238464  0.0549195    0.298927    0.133757  
H  3.95445   -2.4836    1.39128    0.17134     -0.0641341  -0.0468224 
36
Energy=-233.485716158 Properties=species:S:1:pos:R:3:forces:R:3
C  5.5627   -0.687276   3.61382   0.283782  -0.323365   -0.34633   
N  4.718    -1.67277    2.97391   0.0619323  0.190016   -0.627449  
C  4.91254  -3.07108    3.20892   0.0867424 -0.228362    0.933123  
C  3.67315  -1.26397    2.18439  -0.266273   0.25       -0.225016  
C  3.83297  -0.204618   1.27527  -0.650145  -0.202604    0.144172  
C  2.77569   0.218144   0.504367 -0.188659  -0.433311   -0.218203  
C  1.51453  -0.407175   0.566609  0.428639   0.0140336   0.0610491 
C  0.389904 -0.0265111 -0.235924 -1.04837    0.691589   -0.471143  
C  0.387609  0.792888  -1.30946   1.3746     0.923813   -1.00156   
C -0.632637  1.39115   -2.15937  -1.6964    -1.27339     1.29127   
C -0.627871  1.67492   -3.53336   1.10054   -0.183614    0.303957  
C -1.77381   2.0236    -4.1979   -0.365649   0.262296    0.0204456 
C -2.98202   2.09031   -3.51254  -0.14219   -0.0474113   0.34712   
N -4.18619   2.42732   -4.21094   0.257849   0.0597218  -0.287673  
O -4.09456   2.93291   -5.31312   0.301457   0.0228573  -0.121121  
O -5.24433   2.19006   -3.67917  -0.431376  -0.159135    0.497725  
C -3.03021   1.80663   -2.14195  -0.315102   0.319955   -0.183369  
C -1.86701   1.49464   -1.48355  -0.541662  -0.045452   -0.408473  
C  1.36109  -1.45607    1.48557  -0.254076   0.0728763  -0.145097  
C  2.40974  -1.87891    2.25626   0.333682   0.00877609  0.22753   
H  6.18577  -1.17772    4.3578    0.108177  -0.0497226  -0.0900429 
H  4.94107   0.0181757  4.13543  -0.341735   0.463164    0.245442  
H  6.20727  -0.114669   2.92098  -0.153447  -0.381527    0.117782  
H  4.64675  -3.74098    2.37746  -0.043698   0.586182    0.162931  
H  5.9562   -3.21997    3.45923   0.347697  -0.170869   -0.174675  
H  4.36395  -3.3684     4.11321  -0.205417  -0.325902   -0.066113  
H  4.78492   0.257143   1.14491   0.376475   0.225787    0.088643  
H  2.95205   0.99199   -0.221896 -0.0821372  0.173926   -0.0295936 
H -0.567231 -0.422414   0.107499  0.17761   -0.0866111  -0.145547  
H  1.32161   1.19109   -1.67756   0.766218  -0.331882    0.20818   
H  0.301795  1.59697   -4.09351  -0.13682   -0.027032    0.149867  
H -1.79346   2.2471    -5.25193   0.16853   -0.0298935  -0.0844846 
H -3.98124   1.86153   -1.61615   0.209555  -0.0182903  -0.189005  
H -1.92934   1.25405   -0.43692   0.122036   0.0821418   0.099329  
H  0.390999 -1.94208    1.59736   0.262864   0.155455   -0.0918802 
H  2.23932  -2.65247    2.98526   0.0947697 -0.184221    0.00821248
36
Energy=-232.977552273 Properties=species:S:1:pos:R:3:forces:R:3
C  6.48289   0.626408   2.43371   -0.133894  -0.267946   -0.00155899
N  5.14113   0.36403    2.90892    0.201566   0.584593   -0.335168  
C  4.86057   0.298      4.31014    0.511023   0.150664    0.494315  
C  4.11202   0.299178   2.00398   -0.460031   0.0261239  -0.367741  
C  4.26361  -0.399671   0.794484  -0.535248   0.473678    0.325564  
C  3.23798  -0.440403  -0.120547  -0.989083   0.163765   -0.171192  
C  1.99651   0.178162   0.127572   0.172436   0.459032    1.41716   
C  0.829185  0.271908  -0.716375  -0.74685   -0.904847   -2.09489   
C -0.408244 -0.243034  -0.550557  -0.416103  -0.835183    1.68449   
C -1.56123  -0.469159  -1.41274    1.05169    1.59526    -1.81906   
C -2.92323  -0.640631  -1.12304    0.736533  -0.0877082   1.0708    
C -3.87449  -0.619699  -2.10845   -0.16446    0.0404033  -0.550075  
C -3.50038  -0.411876  -3.43162    0.441534   0.0958501  -0.0897006 
N -4.49845  -0.357672  -4.45744    0.0515029 -0.243863   -0.444123  
O -4.25459  -0.88328   -5.52659    0.386516   0.0146934   0.0699234 
O -5.54323   0.199141  -4.21841   -0.378669   0.223249    0.469044  
C -2.15161  -0.228629  -3.76112   -0.380353  -0.40255    -0.38789   
C -1.2074   -0.288958  -2.76679   -0.590464   0.14195    -0.396724  
C  1.85847   0.883472   1.33243   -0.0881289 -0.211114    0.0954544 
C  2.87698   0.928495   2.24515    0.510448  -0.00416215  0.147258  
H  6.91666  -0.296327   2.05602    0.27286   -0.135357   -0.269521  
H  7.07784   0.936266   3.27406    0.307379   0.205598    0.329303  
H  6.56711   1.41097    1.65863   -0.42291   -0.356704    0.265422  
H  4.08297   0.99486    4.6572     0.305602  -0.101094   -0.123961  
H  4.56334  -0.712951   4.5625    -0.390067  -0.360324    0.13249   
H  5.78692   0.465684   4.87656   -0.279039   0.244867   -0.122219  
H  5.16052  -0.938299   0.589903   0.406175  -0.100293   -0.078907  
H  3.37011  -1.03424   -1.00784   -0.0581772  0.00584562 -0.254224  
H  1.07499   0.711105  -1.68461   -0.124882  -0.042606   -0.0812059 
H -0.682429 -0.674722   0.400697   0.567229  -0.0181344   0.742748  
H -3.23901  -0.772523  -0.0900701  0.111343   0.0188636  -0.163525  
H -4.92548  -0.750592  -1.90942   -0.0360287 -0.00515698  0.215586  
H -1.87064  -0.0663136 -4.7997    -0.122775  -0.0247938   0.245049  
H -0.179966 -0.119187  -3.03653    0.0491432 -0.108449    0.0361044 
H  0.92927   1.41243    1.54824    0.25984   -0.208277   -0.12535   
H  2.75096   1.5216     3.13465   -0.0256549 -0.0258765   0.13633   
36
Energy=-233.551039948 Properties=species:S:1:pos:R:3:forces:R:3
C  6.97155   0.00480652  0.456885  0.11647   -0.424894  -0.0336195 
N  5.93351  -0.898554    0.904692  0.145201   0.213361  -0.0901888 
C  6.2442   -1.92414     1.85248   0.729891  -0.0393326  0.479994  
C  4.6332   -0.710089    0.509909 -0.312728   0.16337   -0.138195  
C  4.32809  -0.387162   -0.823089 -0.579745  -0.115756   0.51923   
C  3.02534  -0.174242   -1.2083   -0.643048  -0.468732   0.130215  
C  1.95288  -0.303831   -0.303605  0.410888   0.965648   1.29933   
C  0.577457  0.0452664  -0.568511 -0.55803   -0.774089  -1.35357   
C -0.408309  0.637406    0.139675  1.15414   -0.845341   0.0545715 
C -1.77732   0.737221   -0.277424 -0.657932   0.707205  -0.174146  
C -2.45884  -0.168857   -1.10383   0.6969    -0.33492   -0.0484003 
C -3.77018   0.0226491  -1.45036  -0.367152   0.165872  -0.0532723 
C -4.46168   1.12951    -0.970136  0.0549581  0.29906    0.226837  
N -5.84066   1.31698    -1.30868   0.0822869 -0.321486  -0.216961  
O -6.33444   0.591957   -2.15091   0.179879  -0.211517  -0.119173  
O -6.4591    2.18405    -0.739074 -0.123372   0.530658   0.388937  
C -3.81929   2.05317    -0.136148 -0.330887   0.035464  -0.224429  
C -2.49488   1.86614     0.171771 -0.186705  -0.345338   0.233318  
C  2.26808  -0.614847    1.02761  -0.0482074  0.10645    0.0705395 
C  3.56312  -0.825624    1.41606   0.413716  -0.0600304 -0.02598   
H  7.11885   0.794584    1.18955   0.204068   0.145087   0.27602   
H  6.64666   0.47378    -0.454533 -0.0384296  0.220065  -0.349124  
H  7.94152  -0.485541    0.25175  -0.516324  -0.0314871  0.220834  
H  5.55007  -1.99352     2.70342   0.298451   0.143761  -0.293993  
H  6.26847  -2.87909     1.34106  -0.219526  -0.520379  -0.112125  
H  7.26879  -1.77976     2.22186  -0.329287   0.16615    0.150509  
H  5.09852  -0.341976   -1.5585    0.325501   0.0868471 -0.278182  
H  2.82578   0.0125205  -2.24882  -0.146868   0.204243  -0.146558  
H  0.331733 -0.350237   -1.55542  -0.433094   0.366873  -0.139644  
H -0.191173  1.04707     1.11509   0.0961885  0.177044   0.0221156 
H -1.94432  -1.05769    -1.46353  -0.058749   0.222142   0.102554  
H -4.31286  -0.658944   -2.08458   0.0802917 -0.15146   -0.0469149 
H -4.37044   2.91522     0.234028  0.114231  -0.24575   -0.117307  
H -2.02718   2.57211     0.835147  0.219034   0.0853851  0.00210989
H  1.47332  -0.68451     1.77144   0.215204   0.0219792 -0.293148  
H  3.76921  -1.01229     2.45604   0.0127836 -0.136152   0.0778183 
36
Energy=-232.976665715 Properties=species:S:1:pos:R:3:forces:R:3
C  4.29651   1.40177  -4.69779   0.231666  -0.0402982   0.301809  
N  3.99297   2.09402  -3.46344  -0.171614  -0.381346    0.00124334
C  4.49817   3.40815  -3.2059   -0.313162   0.572048   -0.735498  
C  3.14147   1.5086   -2.56099  -0.449344  -0.340433    0.470335  
C  3.25381   0.142798 -2.2508   -0.471598   0.6244      0.0693937 
C  2.38183  -0.44502  -1.3648   -0.520205   0.298265    0.908395  
C  1.37522   0.294354 -0.712498  1.03838    0.914033   -0.77983   
C  0.416388 -0.176021  0.251219 -0.932283  -1.97264     1.72838   
C  0.650665 -0.582778  1.51753   1.14787    1.03273    -0.65847   
C -0.159197 -1.18935   2.55587  -2.04723   -0.831538   -0.436572  
C -0.756056 -0.539411  3.64661   0.75766    0.565921   -0.525592  
C -1.69229  -1.16269   4.4285   -0.22706   -0.655391    0.416239  
C -2.08174  -2.46637   4.14097   0.352092  -0.11503    -0.482675  
N -3.08214  -3.10988   4.93875  -0.229115  -0.105986    0.627398  
O -2.9343   -3.12994   6.14564   0.283561   0.3018     -0.128967  
O -4.0345   -3.60145   4.38188  -0.108304  -0.188412   -0.526541  
C -1.51532  -3.14695   3.05593  -0.357355  -0.181624    0.647293  
C -0.552012 -2.52117   2.30473  -0.114677   0.374976   -0.0253946 
C  1.26314   1.65454  -1.03736  -0.172554  -0.247997    0.118443  
C  2.12726   2.24342  -1.91994   0.364606   0.00518394 -0.467338  
H  5.13557   0.729837 -4.5343    0.193175  -0.392213   -0.162088  
H  4.61137   2.13286  -5.42066   0.0842598  0.320334   -0.419535  
H  3.45785   0.833778 -5.14211   0.181248   0.323981    0.588627  
H  5.01807   3.54553  -2.24591  -0.286959  -0.372061   -0.203784  
H  5.17908   3.65492  -4.01183   0.380816   0.0781973  -0.00888959
H  3.68467   4.1413   -3.2941    0.064553   0.182064    0.293468  
H  4.03982  -0.443762 -2.6686    0.253226  -0.211052   -0.314118  
H  2.53618  -1.47819  -1.10765  -0.154764  -0.215999    0.0535943 
H -0.586597 -0.318211 -0.154479 -0.0170796  0.145864    0.186073  
H  1.63136  -0.444935  1.94841   0.631718   0.275654   -0.358848  
H -0.488039  0.491689  3.86826  -0.0380783 -0.202319   -0.129769  
H -2.16251  -0.683694  5.27158   0.072565   0.206897    0.0279195 
H -1.82808  -4.16653   2.84012   0.0520348  0.274915    0.040399  
H -0.148736 -3.05097   1.4598    0.184015   0.0434699  -0.114066  
H  0.472289  2.25647  -0.587892  0.227217  -0.230127   -0.0570432 
H  1.97753   3.27683  -2.18174   0.110712   0.14373     0.0560099 
36
Energy=-233.028134859 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68719   -1.34434   1.46144   -0.109233    0.185391   0.305215  
N  5.98104   -0.135781  1.09322   -0.379958   -0.672295  -0.355473  
C  6.68131    1.10016   0.924298   0.792429   -0.0341729  0.0945871 
C  4.6441    -0.208348  0.794015  -0.524755    0.0265696 -0.201409  
C  3.77254   -0.974714  1.58605   -0.0509678   0.404366  -0.666233  
C  2.43796   -1.0648    1.26727   -0.791163    0.387909  -0.554471  
C  1.88855   -0.37372   0.169093   1.28134     0.823588  -0.510563  
C  0.534981  -0.369897 -0.33146   -2.06021    -0.837527   0.554941  
C -0.385935   0.617931 -0.330208   0.609361    1.18244    1.46237   
C -1.83566    0.600914 -0.457796  -0.00715054 -1.69762   -1.79321   
C -2.86959    1.36067   0.109787   1.25327     0.420471   0.420568  
C -4.1734     1.20162  -0.27899   -0.382373   -0.3426    -0.204426  
C -4.49641    0.278605 -1.26774    0.250697   -0.233306  -0.188774  
N -5.85507    0.130655 -1.69612   -0.21953     0.173661   0.288092  
O -6.74265    0.423121 -0.917988   0.174793    0.154865   0.261233  
O -6.06432   -0.273105 -2.81502    0.192587   -0.296269  -0.535507  
C -3.49212   -0.493645 -1.8647    -0.515102   -0.126258  -0.0431663 
C -2.19575   -0.348163 -1.43795   -0.770128    0.0788851 -0.197545  
C  2.76839    0.379302 -0.622767  -0.0454462   0.174076   0.148933  
C  4.09759    0.47029  -0.310654   0.457852   -0.164763   0.198944  
H  6.93921   -1.30039   2.51822    0.0554581  -0.239689   0.375055  
H  7.6129    -1.37365   0.915209   0.535624   -0.108882  -0.356439  
H  6.14897   -2.28844   1.25559   -0.0472181   0.77342    0.0231605 
H  6.55547    1.56898  -0.0631784  0.100344   -0.256661   0.235067  
H  6.35517    1.79692   1.68733   -0.283455    0.424826   0.146709  
H  7.75003    0.94542   1.1267    -0.197149   -0.0622071 -0.320512  
H  4.12824   -1.46283   2.46449    0.228132   -0.249557   0.284899  
H  1.79155   -1.61221   1.93051   -0.209029   -0.159528  -0.0149515 
H  0.208845  -1.37298  -0.611179  -0.263839   -0.0178325  0.224153  
H -0.0890273  1.62257  -0.0676109  0.637555    0.175693   0.384473  
H -2.63292    2.11051   0.862017   0.0220931  -0.159726  -0.127185  
H -4.98346    1.77279   0.143963   0.0673835   0.125058   0.140898  
H -3.75653   -1.21236  -2.63767    0.00969273  0.220446   0.169811  
H -1.43565   -0.931116 -1.92747    0.0737961  -0.0316512  0.0426093 
H  2.3946     0.897465 -1.50683    0.0485992  -0.168354   0.305316  
H  4.74957    1.01612  -0.970857   0.0656913   0.127235   0.00283432
36
Energy=-233.273965511 Properties=species:S:1:pos:R:3:forces:R:3
C  4.85613   0.616642   4.46805  -0.153398    0.310489    0.0293299 
N  4.56935   1.41423    3.29474  -0.316575   -0.184728    0.186137  
C  5.42629   2.506      2.94629   0.56835    -0.192953   -0.659559  
C  3.518     1.06351    2.48613  -0.436761   -0.13657    -0.224826  
C  2.28049   0.693225   3.03903   0.143287    0.00976274 -0.754089  
C  1.23749   0.31802    2.22525  -0.320635    0.265177   -0.698358  
C  1.35248   0.322918   0.820907  1.37584    -0.799841   -0.627489  
C  0.392348 -0.183698  -0.132644 -1.58714     0.574311    0.422342  
C  0.455196 -0.580358  -1.42206   0.757872    1.30798     1.26632   
C -0.676707 -0.813795  -2.27804  -0.842954   -1.22114    -0.55376   
C -1.75266   0.0435118 -2.55325   0.687574    0.402052    0.758574  
C -2.77755  -0.334062  -3.37992  -0.265218   -0.357102   -0.564194  
C -2.76097  -1.58874   -3.97945   0.456094   -0.171689    0.146098  
N -3.81934  -1.97307   -4.86462  -0.255051    0.180378   -0.464903  
O -4.15301  -1.19881   -5.74098   0.186924    0.295017    0.251621  
O -4.3322   -3.05547   -4.70934   0.0906038  -0.530061    0.257856  
C -1.7007   -2.47084   -3.73644  -0.675119   -0.10474    -0.154339  
C -0.700223 -2.09127   -2.87689   0.0637667   0.399339   -0.365517  
C  2.59525   0.682603   0.278349  0.119887    0.0624944   0.00645821
C  3.63665   1.05476    1.08422   0.237376    0.087527    0.31433   
H  4.02376   0.685097   5.16427  -0.101259   -0.203637    0.221539  
H  5.71378   1.04446    4.95547   0.414137    0.156236    0.219087  
H  5.08036  -0.448929   4.27402  -0.232652    0.437854   -0.286889  
H  5.51184   3.29599    3.70743  -0.286975   -0.309655   -0.0459304 
H  6.40917   2.08884    2.76194   0.736736    0.147684    0.0649661 
H  5.12678   2.94834    1.98624  -0.228779    0.0091085   0.476618  
H  2.12431   0.736461   4.09268   0.00296129 -0.0774484   0.416031  
H  0.288446  0.098546   2.68192  -0.200263   -0.213872   -0.0112565 
H -0.591462 -0.117331   0.334796 -0.299146   -0.293878   -0.377178  
H  1.41648  -0.665048  -1.90701   0.115749   -0.205714   -0.0155025 
H -1.76762   1.04122   -2.1191    0.0492529  -0.249915    0.00840436
H -3.61426   0.306987  -3.60419   0.028026    0.202849    0.0772988 
H -1.69806  -3.44979   -4.21139  -0.0223397   0.24947     0.120594  
H  0.11841  -2.77228   -2.72433   0.129972   -0.0294486   0.179884  
H  2.74246   0.660739  -0.802219 -0.075246    0.0313164   0.39403   
H  4.58899   1.27494    0.633158  0.135093    0.153347   -0.0137315 
36
Energy=-233.3013218 Properties=species:S:1:pos:R:3:forces:R:3
C  5.55612    2.63908    2.50221   0.236454   -0.399452    0.0806982
N  4.59219    1.74809    3.11179   0.114653   -0.132931   -0.659233 
C  4.58118    1.58122    4.53221   0.124776    0.0114351   0.213677 
C  3.63543    1.15683    2.32615  -0.356384   -0.138251   -0.269261 
C  3.96995    0.61687    1.07284  -0.609928    0.0140168   0.335834 
C  3.00271    0.048012   0.278046 -0.432275   -0.0837461   0.259373 
C  1.66044   -0.0482269  0.695757  1.21335     0.960942   -0.160114 
C  0.6367    -0.578626  -0.157666 -1.35779    -1.06112    -0.864592 
C  0.267918  -0.25269   -1.41531   0.378807    1.89078     0.0601124
C -0.879054  -0.643619  -2.22047  -0.0379059  -2.17058     0.6797   
C -1.72075    0.0421359 -3.10911   0.980314    0.789898    0.491415 
C -2.68838   -0.608842  -3.82763  -0.207801   -0.438659   -0.174358 
C -2.84574   -1.98419   -3.69508   0.22859    -0.229479    0.209281 
N -3.83945   -2.66959   -4.46588  -0.0161028   0.199239   -0.33529  
O -4.21887   -2.16391   -5.50471   0.109671    0.335286    0.0298958
O -4.25517   -3.72677   -4.05567   0.0119242  -0.500539    0.395858 
C -2.02017   -2.70629   -2.82426  -0.578785   -0.171727   -0.0905963
C -1.08      -2.03366   -2.08432  -0.473691   -0.236307   -0.504584 
C  1.33363    0.504127   1.94328  -0.374673   -0.528436   -0.302928 
C  2.29235    1.07303    2.7368    0.436819    0.196107    0.0443801
H  6.53336    2.45849    2.94338   0.28054    -0.0864263  -0.0523955
H  5.28352    3.65208    2.73819  -0.141609    0.757548    0.088539 
H  5.6351     2.56319    1.40159  -0.249558   -0.222532    0.71004  
H  4.3144     2.49369    5.08626   0.121982   -0.0645728  -0.114276 
H  3.87684    0.798092   4.78653  -0.263403   -0.0217549   0.0138955
H  5.5528     1.20665    4.88253   0.0858025   0.326173   -0.0656095
H  4.98304    0.607111   0.741196  0.423042    0.0672146  -0.109563 
H  3.30708   -0.407309  -0.647932 -0.108103   -0.00294897 -0.224444 
H  0.0923861 -1.38077    0.343405 -0.406739    0.239659   -0.0362729
H  0.795992   0.530323  -1.93918   0.465581    0.438433    0.272841 
H -1.59201    1.11337   -3.25057  -0.00804343 -0.182717    0.110158 
H -3.34671   -0.102569  -4.51437   0.0419444   0.194805   -0.0088105
H -2.15206   -3.78214   -2.72902   0.00780877  0.26453    -0.0912457
H -0.438173  -2.60976   -1.44138   0.0594515   0.0364462   0.078809 
H  0.299273   0.489272   2.28919   0.27335    -0.0358413  -0.168858 
H  1.99383    1.53086    3.66424   0.0279356  -0.0144992   0.157925 
36
Energy=-233.118549753 Properties=species:S:1:pos:R:3:forces:R:3
C  5.11985   3.55643    2.35782   0.483543   -0.0928419  -0.342295  
N  5.08569   2.12434    2.15226   0.11682     0.110551   -0.537581  
C  6.07489   1.29233    2.76644  -0.240638   -0.334567    0.742477  
C  4.07296   1.57       1.41112  -0.307235   -0.114228   -0.343681  
C  3.64817   2.17131    0.214362 -0.303419   -0.638887    0.284267  
C  2.61565   1.62592   -0.51181  -0.105339   -0.785522   -0.255534  
C  1.97236   0.43806   -0.111077 -0.502046    0.418866    1.64488   
C  0.78889  -0.122349  -0.718015 -0.349929   -0.362148   -1.7967    
C -0.351403 -0.674246  -0.250006  0.205561   -0.829878    2.05072   
C -1.41109  -1.4612    -0.867108  0.571466    1.16948    -2.1949    
C -2.42436  -2.28662   -0.356835  0.769211    0.474923    0.999554  
C -3.4053   -2.80036   -1.16317  -0.115054   -0.152554   -0.461448  
C -3.41991  -2.49641   -2.52013   0.186107    0.241297   -0.212399  
N -4.46417  -3.00996   -3.35511   0.0994814   0.290189   -0.334805  
O -4.70525  -2.43336   -4.3983    0.224768    0.217842   -0.037608  
O -5.05595  -3.99952   -2.99553  -0.19505    -0.465364    0.468491  
C -2.43057  -1.66955   -3.06678  -0.238399   -0.279344   -0.295101  
C -1.43402  -1.19283   -2.25223  -0.780237   -0.317182   -0.426601  
C  2.39523  -0.148621   1.09108  -0.169725   -0.0290677   0.0459959 
C  3.42091   0.39158    1.81814   0.325408    0.288752    0.104135  
H  5.99249   3.8105     2.95463   0.126091    0.00232964 -0.136608  
H  4.25279   3.84719    2.92336  -0.584232    0.247478    0.290443  
H  5.12819   4.1566     1.42879   0.15951    -0.386919    0.299904  
H  7.08974   1.37937    2.35022  -0.319097    0.116845   -0.15246   
H  6.10244   1.55913    3.81626   0.399983    0.0722596   0.51437   
H  5.75932   0.240029   2.75456   0.224748    0.325813   -0.3515    
H  4.14681   3.03424   -0.163958  0.136989    0.3921     -0.0626749 
H  2.35826   2.08075   -1.45217  -0.249188    0.100564   -0.121472  
H  0.953262 -0.124939  -1.79679  -0.305495   -0.0702168  -0.142683  
H -0.545149 -0.6763     0.812479  0.488441    0.289887    0.582994  
H -2.44841  -2.50986    0.707925  0.0597984   0.0645437  -0.170174  
H -4.19207  -3.43726   -0.793489  0.0184758  -0.0302939   0.197648  
H -2.45232  -1.43811   -4.12975  -0.0721602  -0.0667468   0.2646    
H -0.698911 -0.537932  -2.68574  -0.00379201 -0.0496924  -0.00151622
H  1.89803  -1.04611    1.46131   0.121445    0.286916   -0.186465  
H  3.68265  -0.0586921  2.76028   0.123188   -0.105188    0.0737272 
36
Energy=-233.031220641 Properties=species:S:1:pos:R:3:forces:R:3
C -4.4562    -2.78893   -3.86189    0.481736  -0.675231   0.453974 
N -4.37859   -1.39177   -3.53731    0.0764111 -0.569009  -2.6287   
C -5.57602   -0.680088  -3.76077   -1.73407    1.23123    0.828475 
C -3.55566   -1.00274   -2.4988     0.464125   1.08275    1.47822  
C -2.34822   -0.2946    -2.69186   -0.732833  -0.0990575 -0.963042 
C -1.54446    0.0957374 -1.6763     0.848806   0.242652   2.03517  
C -1.90366   -0.188662  -0.321342   0.89489    0.54561   -1.22845  
C -1.02039    0.0434588  0.80017   -0.271896  -0.214289   0.798967 
C  0.14294    0.715953   0.800938   0.187146  -0.0545371  0.587712 
C  1.05048    1.00403    1.90723   -0.525981  -0.116136  -0.0425498
C  0.845302   0.60295    3.23462   -0.217288  -0.294167  -0.331655 
C  1.68489    0.959801   4.24934   -0.061553  -0.443064   0.612826 
C  2.79688    1.73982    3.95684    0.338212  -0.336187   1.13749  
N  3.68942    2.05944    5.03663    1.02025    1.09727    0.66528  
O  3.54396    1.4917     6.11317   -0.101565   0.142032  -0.798087 
O  4.55462    2.93346    4.86467   -1.11809   -1.13058   -0.213802 
C  3.06766    2.10378    2.66668    0.323078   1.0562    -1.15894  
C  2.17601    1.7766     1.65202    0.754339   0.227135  -0.0801981
C -3.14251   -0.767115  -0.133372   0.649868  -0.424917   0.973432 
C -3.93971   -1.15808   -1.16256   -0.622134  -1.06982   -0.645564 
H -4.64482   -3.44105   -2.97852   -0.191648   0.203565  -0.309827 
H -3.46114   -2.99983   -4.20759    0.589938  -0.795388  -0.335161 
H -5.16116   -3.05072   -4.66721    0.191812   0.507944   0.497408 
H -6.26037   -0.968163  -4.60069    1.11519   -0.337581   0.65049  
H -6.13811   -0.755908  -2.81787   -0.875916   0.189615  -0.0600296
H -5.40335    0.391734  -3.89726    0.316844   0.038235  -0.0813887
H -2.02055    0.0181303 -3.66491   -0.190584  -0.328702  -0.532165 
H -0.576538   0.596842  -1.84985   -0.734692  -0.332833  -0.0952821
H -1.39898   -0.408503   1.73777    0.326771   0.370676  -0.487799 
H  0.508746   1.16376   -0.0938761 -0.0172793  0.139298  -0.670447 
H  0.0384478 -0.058767   3.44475   -0.540885  -0.211051   0.148825 
H  1.51271    0.593868   5.27011    0.126159   0.329102  -0.505418 
H  3.93517    2.74571    2.44899   -0.396724  -0.494918   0.159754 
H  2.40416    2.08731    0.635373  -0.0731168 -0.0182586  0.220465 
H -3.39551   -1.07622    0.865288  -0.283288   0.168039   0.310958 
H -4.8064    -1.76205   -0.883846  -0.0160199  0.374373  -0.39094  
36
Energy=-231.078248462 Properties=species:S:1:pos:R:3:forces:R:3
C -2.92237   -4.53321    -2.53316  -0.00180321 -0.680414   -0.711764 
N -1.53255   -4.4103     -2.18193  -0.381195    0.843766    1.90753  
C -0.54673   -5.02472    -2.98754   0.447054   -1.74562    -0.986434 
C -1.15692   -3.21796    -1.59517   1.23682     1.75392     0.81502  
C -0.847429  -3.095      -0.221937  0.262384   -1.13044    -0.517915 
C -0.470522  -1.93056     0.354077  0.44714     2.14394     0.346256 
C -0.351673  -0.741648   -0.432156 -3.9495     -0.140542    2.07351  
C -0.730637   0.61179     0.282293  3.29839    -0.305782   -0.776387 
C -1.61103    1.38516     0.939866  1.2058     -2.19362    -0.187984 
C -1.36997    2.63446     1.66751   0.115992    0.791597   -0.492248 
C -0.566855   2.87808     2.79027   0.0572147  -0.872013   -0.716586 
C -0.4777     4.10589     3.37884   0.497643    0.311816    0.420477 
C -1.19902    5.16299     2.83777   0.641685    0.408281    0.91099  
N -1.07073    6.44802     3.46859   0.847285    1.48024     0.388213 
O -1.96385    7.27624     3.33146   0.346091   -0.856701   -0.0720459
O -0.0214422  6.70623     4.08047  -1.33277    -0.784143   -0.707726 
C -1.94846    4.9837      1.70795  -1.39671     0.219735   -0.69798  
C -2.07043    3.71648     1.15039  -0.157219    0.779225   -0.157477 
C -0.532047  -0.895813   -1.79171  -0.118462    1.51894     0.400297 
C -0.914194  -2.07081    -2.35824  -0.520213   -0.893672   -0.714148 
H -3.4643    -5.34563    -1.99701   0.436078    0.514581    0.0338055
H -2.81267   -4.84363    -3.55578  -0.982711   -0.320888   -0.979027 
H -3.53111   -3.61493    -2.51747   0.546209   -0.195845    0.31811  
H  0.528383  -4.70769    -3.00772  -1.23999     0.307304    0.729482 
H -0.590311  -6.0713     -2.65064   0.626776   -0.257834   -0.26487  
H -0.847319  -5.05736    -4.03913  -0.0353608   0.167444   -0.428041 
H -0.848895  -3.93972     0.440214 -0.375682   -0.500752   -0.133284 
H -0.289115  -1.84128     1.43908  -0.210642   -0.180786   -0.671057 
H  0.307758   0.964359    0.126982 -0.337192    1.33295     0.777184 
H -2.60856    1.04891     1.10386  -0.721108   -0.360536   -0.150507 
H  0.0454806  2.08792     3.15597   0.206999   -0.54634     0.289426 
H  0.192348   4.26702     4.23359  -0.467904   -0.0255634  -0.402339 
H -2.53893    5.82028     1.30358   0.473117   -0.394136    0.17805  
H -2.68194    3.59392     0.259771  0.116815   -0.00509742  0.219267 
H -0.541123  -0.00326729 -2.39184   0.131624    0.228091   -0.255309 
H -1.19609   -2.01574    -3.41234   0.287331   -0.41111     0.215511 
36
Energy=-232.477486186 Properties=species:S:1:pos:R:3:forces:R:3
C -1.42184  -5.0353   -2.7686     0.524365  -0.357012  -0.330514  
N -2.15674  -3.82295  -3.00704    1.68777   -0.78817   -0.419388  
C -3.45878  -3.99333  -3.52373   -1.94769    0.448484  -0.159024  
C -1.91987  -2.78472  -2.12781   -0.613753   1.82275    1.21278   
C -1.2134   -1.61422  -2.4849    -0.350624  -0.822636  -0.868839  
C -0.987462 -0.591636 -1.62873    0.0803872  1.34432    2.09968   
C -1.48367  -0.649363 -0.288484   0.543432   0.205062  -1.21085   
C -1.21436   0.310327  0.762775   0.390994   0.629524   0.568513  
C -0.74768   1.55726   0.581235  -1.52793   -0.31888    0.210703  
C -0.568777  2.63787   1.55948    0.857379  -0.0209211  0.700151  
C -1.49381   3.51746   2.13878   -0.138095  -1.10507   -0.666239  
C -1.12636   4.5076    3.00278   -0.180018   0.455968   0.617279  
C  0.215778  4.64345   3.33552   -0.709531   0.438      0.377195  
N  0.558181  5.68181   4.26827    0.909675   0.953896   1.98921   
O  1.11089   6.69959   3.86695   -0.569734  -1.00457   -0.12464   
O  0.333592  5.48602   5.47379   -0.0351893 -0.0489606 -1.8727    
C  1.14408   3.76994   2.84001    1.3108     0.0155076 -0.50476   
C  0.762314  2.79949   1.92126    0.506231   0.183255   0.50476   
C -2.27892  -1.73568   0.0151001  0.565385   0.217446   1.00272   
C -2.49571  -2.75884  -0.853099   0.153696  -1.32924   -0.266075  
H -0.360089 -4.89871  -2.46005   -0.881279   0.275148  -0.0533219 
H -1.41532  -5.45523  -3.75741    0.355898  -0.902043  -0.461962  
H -1.90924  -5.7568   -2.09337    0.0439911  0.213764   0.17281   
H -3.91317  -5.01233  -3.63303    0.898216   0.566744   0.539676  
H -4.11557  -3.39146  -2.87789   -0.440813  -0.27901   -0.114017  
H -3.55048  -3.53962  -4.51519    0.177795   0.0284258 -0.27492   
H -0.852326 -1.44863  -3.48199    0.138314  -0.505916  -0.37966   
H -0.383693  0.288884 -1.90848   -0.395606  -0.656171   0.00079404
H -1.37492  -0.076702  1.78802   -0.0395463  0.422644  -0.646464  
H -0.601316  1.94163  -0.401552   0.139127  -0.0342529 -0.756804  
H -2.52908   3.3632    1.94526   -0.586601  -0.0118125 -0.277135  
H -1.8844    5.15242   3.46658    0.437493  -0.280297  -0.31125   
H  2.20866   3.90339   3.08679   -0.614746  -0.161545  -0.0221675 
H  1.51891   2.1238    1.52988   -0.186675   0.175259   0.0496304 
H -2.58586  -1.85062   1.03953   -0.390919   0.0597556  0.198619  
H -2.9905   -3.63713  -0.431895  -0.112197   0.170549  -0.523801  
36
Energy=-229.902098977 Properties=species:S:1:pos:R:3:forces:R:3
C -2.76521   -5.35005   0.710642  -0.908648   0.463128  -0.169773 
N -1.48878   -4.84503   1.13393   -1.12724   -1.89346    0.995732 
C -0.403713  -5.68765   0.812949   2.11891   -0.25997   -0.942918 
C -1.29685   -3.47746   1.13196    1.0813     1.61555   -0.274568 
C -1.19191   -2.70907   2.31316    0.298757  -1.21439   -0.155505 
C -0.994954  -1.37081   2.31472   -0.0458635  3.47416   -0.783415 
C -0.865758  -0.658831  1.08094   -1.64316    1.18788   -3.28667  
C -1.37452    0.757776  0.266976   1.96883    0.474457   5.41296  
C -1.06269    1.5074   -0.803732  -0.295706  -0.845582  -1.47772  
C -1.15078    2.94056  -1.16029   -0.338501  -0.14       2.28706  
C -0.945877   3.6208   -2.36869   -0.211889  -1.22883    0.0851613
C -0.856718   4.98042  -2.44185   -0.197759   0.375305  -0.53784  
C -0.988333   5.72488  -1.2761    -0.0980233  0.853844  -0.768993 
N -0.939078   7.15674  -1.3861     0.632092   1.56004    0.529215 
O -1.25877    7.67757  -2.44863    0.104424  -0.665003   0.540482 
O -0.531532   7.82449  -0.421704  -0.645031  -1.24491   -0.940602 
C -1.24828    5.1059   -0.0846289  0.277523  -0.223125   1.61097  
C -1.28484    3.71818  -0.017419  -0.356632   1.34427    0.540072 
C -0.84262   -1.43101  -0.0626817 -0.103433  -0.402967  -0.427469 
C -1.0452    -2.77506  -0.0514428 -0.593747  -1.41066   -0.512449 
H -3.22503   -4.77269  -0.123867   0.304179  -0.329668   0.145045 
H -3.37293   -5.19034   1.58203   -1.0831    -0.131396   0.33373  
H -2.78907   -6.42475   0.468807   0.360844   0.59861    0.0624729
H -0.57106   -6.77049   0.575796  -0.575069   1.18274    0.253088 
H  0.0871849 -5.21799  -0.0525975  0.500652  -0.512266  -0.407815 
H  0.3577    -5.68902   1.59876   -0.0499669  0.0728918  0.296579 
H -1.21617   -3.15705   3.28821   -0.240934  -0.481498   0.0901014
H -0.973693  -0.779246  3.24623   -0.0558313 -0.506176  -0.437084 
H -1.63955    1.24517   1.22557   -0.621967   0.711181  -0.842397 
H -0.817877   1.04704  -1.7328     0.683848  -1.10122   -0.510876 
H -0.924      3.05574  -3.27051    0.214825  -0.379593  -0.548934 
H -0.734704   5.47967  -3.4121     0.0188401 -0.219508   0.578738 
H -1.32239    5.70211   0.837908  -0.0956046 -0.24943   -0.576091 
H -1.47995    3.24632   0.942501   0.13156    0.179172  -0.288715 
H -0.841274  -0.914362 -1.00605    0.371633  -0.343966  -0.250501 
H -1.18172   -3.239    -1.03111    0.219899  -0.309608   0.378925 
36
Energy=-230.667073887 Properties=species:S:1:pos:R:3:forces:R:3
C -0.938285  -3.94418   -3.74758   -0.127091  -0.371447  -0.409036 
N -2.08527   -3.90469   -2.88151   -0.529478   1.81941   -0.403842 
C -2.70586   -5.11572   -2.49992   -0.054978  -1.91233   -0.613743 
C -2.08783   -2.90909   -1.92451   -0.392081   1.19526    2.06107  
C -2.94319   -1.78567   -1.97889   -0.470634  -1.14284   -0.485108 
C -2.95448   -0.813369  -1.03854    0.530146   1.42131    1.88273  
C -2.08342   -0.893577   0.0931158  2.38868    2.52501   -3.06576  
C -1.43117    0.46851    0.636726  -2.67973   -1.27563    2.24026  
C -0.586679   1.51053    0.555333   0.476391  -0.288121  -1.85993  
C -0.341697   2.7727     1.28614   -1.41132   -1.36554    1.84974  
C  0.807684   3.57257    1.35001   -0.286669  -0.789451  -0.949862 
C  0.962572   4.56597    2.27253    0.259066   0.711072  -0.134041 
C -0.0639849  4.80708    3.17728    0.809933   0.721237   0.0849222
N  0.125185   5.8743     4.12113   -0.192102   1.83266    0.753108 
O -0.116124   5.68179    5.30736    0.0828405 -0.300376  -0.968799 
O  0.468622   6.98751    3.69117   -0.20753   -1.7656     0.181597 
C -1.22683    4.0902     3.11261   -1.12803   -0.665185   0.766584 
C -1.34923    3.04777    2.20157   -0.566064   0.88202    0.67835  
C -1.34317   -2.05299    0.204815   0.641067   1.00427    0.863256 
C -1.33785   -3.02149   -0.748911   0.306979  -0.91315   -0.759243 
H -0.637945  -2.96682   -4.19002   -0.469933  -0.508112   0.755809 
H -1.32432   -4.5507    -4.54585    0.375137  -0.431567  -0.938725 
H -0.0494581 -4.44736   -3.33425   -0.0185856  0.174438   0.157233 
H -3.68361   -5.15598   -1.95296    0.868068   1.01048   -0.623099 
H -2.83241   -5.62285   -3.46819   -0.442035  -0.358928   0.197532 
H -2.03962   -5.7686    -1.92797    0.264533  -0.201541   0.393051 
H -3.67413   -1.66324   -2.75525    0.0906287 -0.265513  -0.559153 
H -3.58832    0.0857223 -1.1279     0.407423  -0.580477  -0.119443 
H -2.10293    0.36759    1.51151    0.516145   1.33831    0.679424 
H  0.0546739  1.62161   -0.288091   0.520266  -0.807541  -1.15094  
H  1.55899    3.43973    0.607759   0.575992  -0.262462  -0.322065 
H  1.86091    5.19723    2.26648   -0.475565  -0.379809   0.0957313
H -2.02274    4.26919    3.85187    0.41144    0.0269415 -0.466    
H -2.27746    2.48217    2.17606    0.295965   0.128147   0.048538 
H -0.613115  -2.09735    0.993438   0.139634  -0.123047   0.304264 
H -0.578478  -3.79758   -0.627819  -0.508519  -0.0818872 -0.164421 
36
Energy=-230.754745385 Properties=species:S:1:pos:R:3:forces:R:3
C  0.620298  4.91181  -1.78709   0.30331   -0.411713   0.740665 
N -0.315451  4.14172  -2.55852   0.373289   2.20105    0.19743  
C -0.176526  4.32289  -3.95142  -0.463389  -0.650019  -2.02185  
C -0.705279  2.90229  -2.09063  -0.42395   -1.93559   -0.0180784
C -1.99448   2.64026  -1.57491   0.0979528  1.00333   -0.946631 
C -2.38233   1.42529  -1.12417  -0.0196752 -2.22602    0.700901 
C -1.47867   0.317416 -1.16682   0.381833   1.78963    4.21858  
C -1.54223  -0.724643  0.038705 -1.25748   -1.41806   -3.08758  
C -1.38553  -1.06439   1.32928   0.0353525  1.86236    0.766087 
C -1.75465  -2.20331   2.19842   0.0115737 -1.17943   -2.40463  
C -1.39379  -2.50952   3.51787   0.0486461  1.22245   -0.592973 
C -1.62865  -3.73021   4.0806   -0.29119   -0.214184   0.671929 
C -2.26383  -4.70678   3.32338   0.180259  -0.162954   0.968934 
N -2.51432  -5.97146   3.9585   -1.19191   -1.66915    0.869783 
O -1.98749  -6.98619   3.51669  -0.174653   1.08437    0.0482871
O -3.31447  -6.00461   4.90755   1.26019    0.557762  -1.23545  
C -2.68616  -4.43178   2.05205  -0.189542  -0.540398  -1.37222  
C -2.3939   -3.20167   1.47494  -0.778537  -1.04394    0.136704 
C -0.267516  0.549127 -1.78657   0.120411  -1.25805    0.822542 
C  0.112078  1.7758   -2.23243   0.658863   1.02273   -0.349987 
H  1.66515   4.53453  -1.87143  -0.24948    0.268373  -0.133975 
H  0.294665  4.72724  -0.7801    0.180458   0.251199   0.890644 
H  0.609538  6.00051  -1.95635  -0.212045  -0.547937  -0.343898 
H  0.79862   4.62578  -4.41417  -0.304636  -0.415799   0.938481 
H -0.49148   3.3712   -4.40509   0.251178   0.153312  -0.363547 
H -0.898915  5.05888  -4.3171   -0.0983263  0.296115   0.0471823
H -2.76313   3.38911  -1.55507   0.156896   0.610486   0.033296 
H -3.37404   1.25367  -0.67121   0.627961   0.27751   -0.247493 
H -1.92765  -1.46788  -0.686375 -0.163761  -1.06096    1.04679  
H -1.02641  -0.352307  2.03569   0.642786   1.32195    0.0284402
H -0.979203 -1.73719   4.12174   0.477866   0.427657   0.300666 
H -1.36663  -3.92008   5.1298   -0.0757048  0.0558433 -0.607167 
H -3.16274  -5.22089   1.45021   0.146135   0.449435   0.401032 
H -2.72756  -3.00881   0.458257  0.150266  -0.110337   0.301429 
H  0.464181 -0.238287 -1.74817   0.212858  -0.245355  -0.138945 
H  1.15755   1.86338  -2.53728  -0.423809   0.234327  -0.265377 
36
Energy=-232.229778817 Properties=species:S:1:pos:R:3:forces:R:3
C -1.51117    4.94535   3.08376    0.0632492  0.253392   0.382894 
N -2.50815    4.21827   2.34687    0.0927433 -1.54287    0.299784 
C -3.46734    4.95012   1.61049   -1.03566    1.79152    0.0190503
C -2.10698    3.02708   1.77485    0.254943  -1.86554   -1.54243  
C -2.53278    1.76284   2.24076   -0.416007   1.14771    0.32881  
C -2.14884    0.594637  1.67715    1.43885   -2.22558   -1.87295  
C -1.28028    0.5926    0.540752  -0.1487     0.275804  -0.28737  
C -0.595739  -0.421611 -0.316138  -0.515639  -1.73965    1.47203  
C -1.23655   -1.50953  -0.775901   0.832255   0.978921  -0.658719 
C -0.681386  -2.6696   -1.47774    0.268321  -0.492313  -0.0091669
C  0.0414921 -2.72351  -2.67753   -0.167785   0.796493   0.670513 
C  0.465423  -3.89736  -3.22912    0.643919  -0.299394  -0.458857 
C  0.183889  -5.08805  -2.57071    0.629552  -0.237367  -0.621644 
N  0.678865  -6.30932  -3.14371   -0.112813  -1.79831   -0.896448 
O  1.8417    -6.3468   -3.52951   -0.790499   0.434114   0.384107 
O -0.0911698 -7.27415  -3.27865    0.758821   1.54359    0.597274 
C -0.46692   -5.07733  -1.36795   -1.13354   -0.571216   0.7968   
C -0.937589  -3.87889  -0.844667   0.0774119 -0.667333   0.226325 
C -0.970721   1.83037   0.0146666  0.76324   -0.093078   0.125674 
C -1.35989    2.99757   0.592429   0.41493    1.27826    0.639564 
H -0.63872    4.34243   3.42508   -0.770617   0.170799  -0.624062 
H -2.06813    5.22456   3.95895    0.134329   0.656858   0.938256 
H -1.15174    5.8668    2.59819    0.0481346 -0.241976  -0.177477 
H -4.2378     4.4702    0.952575   1.05759   -0.384753   0.971209 
H -3.99019    5.50525   2.40371   -0.517497   0.157346  -0.308317 
H -3.00899    5.72224   0.985192   0.245205   0.204057  -0.389583 
H -3.23095    1.65925   3.04935   -0.0268479  0.43084    0.430472 
H -2.44521   -0.384785  2.09069    0.0735472  0.668234  -0.176141 
H  0.510989  -0.382468 -0.333828  -0.833898   0.142025  -0.127149 
H -2.30112   -1.55088  -0.773358  -0.648941   0.0516912  0.466948 
H  0.324599  -1.80743  -3.13979   -0.0254253  0.546303  -0.345882 
H  1.06301   -3.89672  -4.15022   -0.394283  -0.0780644  0.450066 
H -0.710551  -6.02757  -0.86824    0.280383   0.533654  -0.230429 
H -1.46403   -3.89479   0.10653    0.0813788  0.0327248 -0.237525 
H -0.246087   1.86089  -0.779594  -0.0802863  0.12155   -0.421345 
H -0.90188    3.90122   0.183445  -0.540361   0.0215695  0.185718 
36
Energy=-231.455637398 Properties=species:S:1:pos:R:3:forces:R:3
C -4.10589  -4.45438   1.52637  -0.37119    0.0317915  0.467847 
N -2.72687  -4.55691   1.13485   0.462181   0.700629   0.913788 
C -2.28875  -5.76862   0.557059 -0.676862  -1.61814   -0.829367 
C -2.12497  -3.4002    0.680097  1.48879    1.33835   -1.12742  
C -1.13852  -2.70186   1.41215  -0.0507333 -1.33864    0.24776  
C -0.540584 -1.57365   0.965621  0.396889   1.56747   -1.15681  
C -0.883036 -1.03305  -0.313554 -1.14678    1.77577    3.72238  
C -0.732047  0.491913 -0.442562  1.61179   -1.07002   -2.5258   
C -0.908993  1.69007   0.139413 -0.517455  -1.40293    0.255485 
C -0.509362  3.05042  -0.222492  0.931534  -0.189576  -1.07834  
C -0.670853  3.59042  -1.50595  -0.291174  -0.584241   0.344853 
C -0.142798  4.795    -1.8693   -0.161581   0.678565  -0.505551 
C  0.571923  5.52538  -0.927896 -0.274878   0.281298  -0.814336 
N  1.08707   6.80126  -1.34278   0.464796   2.37864    0.144322 
O  2.24183   6.88786  -1.7446   -0.987832  -0.577104   0.284683 
O  0.354208  7.79685  -1.22545   0.679581  -1.74917   -0.143266 
C  0.703292  5.06383   0.352732  0.762352  -0.0862069  1.01058  
C  0.204543  3.81212   0.693457 -0.14954    0.243073   0.462883 
C -1.75202  -1.78751  -1.07535   0.134053   1.66904   -0.596401 
C -2.34914  -2.91805  -0.613897 -0.877774  -0.809858   0.329038 
H -4.46749  -3.41923   1.72358   0.590798  -0.635752  -0.426207 
H -4.09065  -4.97186   2.46771  -0.791536  -0.332487   0.810413 
H -4.81836  -4.97079   0.863227  0.13365    0.249977  -0.139106 
H -1.49224  -6.39261   1.03974  -0.552006   0.910245   0.293067 
H -3.21239  -6.36493   0.511793  0.417678  -0.538531  -0.0186007
H -1.97039  -5.66778  -0.484922  0.149769   0.258789  -0.167958 
H -0.770033 -3.05819   2.35514  -0.381566  -0.386831   0.379288 
H  0.185463 -1.00995   1.57653  -0.527018  -0.443566  -0.28282  
H -0.171601  0.416583 -1.39488  -0.0351999  1.39717   -0.0812269
H -1.43676   1.77023   1.06141  -0.384796  -0.517566   0.880651 
H -1.28407   3.06798  -2.20169  -0.178794  -0.430993  -0.429005 
H -0.323566  5.20313  -2.87244   0.194109  -0.225265   0.511897 
H  1.2956    5.636     1.08337  -0.455772  -0.28394   -0.366526 
H  0.331573  3.4589    1.71388   0.0429514  0.0166492 -0.24167  
H -2.09772  -1.35805  -1.99889  -0.0101116  0.0153647 -0.393093 
H -3.14736  -3.3194   -1.2427    0.36167   -0.291997   0.264558 
36
Energy=-229.691783553 Properties=species:S:1:pos:R:3:forces:R:3
C -3.10265     5.01118  -1.78878   -0.66794    0.488249  -0.303376 
N -2.74337     4.74047  -0.422115   1.16366    0.834801  -1.01337  
C -3.63498     5.20345   0.569624  -0.375357   0.164481   1.62613  
C -2.05682     3.56523  -0.188595   0.657812  -1.70762    1.09642  
C -0.677618    3.52212   0.115736  -0.776383   0.865445   0.146043 
C -0.00414784  2.37342   0.35381    1.18729   -3.43703   -0.0413848
C -0.686321    1.11669   0.320833  -2.02841   -2.63731   -1.67952  
C -0.601148   -0.507559 -0.167716   4.81091    1.96095    2.11589  
C -1.11052    -1.68457   0.233241  -1.14925    0.789523   0.697451 
C -0.669066   -3.08891   0.326309   1.99906    0.41926   -1.4561   
C -0.564853   -3.87119   1.48481   -0.80728    0.976814  -0.214355 
C  0.100869   -5.06199   1.51124   -0.0331561 -0.680784   0.2811   
C  0.687913   -5.5283    0.341433  -0.108191  -0.472682   0.745225 
N  1.35293    -6.80067   0.405536   0.68102   -2.19682   -0.75774  
O  2.52967    -6.85384   0.744465  -1.06499    0.509943  -0.0668365
O  0.721378   -7.81181   0.0579951  0.510898   1.72334    0.520729 
C  0.560045   -4.82628  -0.825239   0.532038   0.213394  -1.19391  
C -0.0761848  -3.59064  -0.825029   0.215099  -0.629861  -0.499691 
C -2.05434     1.17614   0.148562  -0.578458   0.252226  -0.181538 
C -2.71927     2.33672  -0.0933489 -1.09571    0.976544  -0.713721 
H -2.8553      6.04306  -2.12823    0.180164  -0.558113   0.293998 
H -4.17164     4.95216  -1.69977   -1.07543    0.158185  -1.03002  
H -2.78236     4.28719  -2.55513    0.239796   0.214227   0.647508 
H -4.74501     5.21769   0.413408   0.681183  -0.45954   -0.482133 
H -3.42107     4.59583   1.46169   -0.348483   0.115828  -0.0372321
H -3.38164     6.227     0.861886   0.0363924  0.266907  -0.141323 
H -0.0896449   4.41369   0.222434  -0.145975   0.463095  -0.249201 
H  1.0848      2.3548    0.532562  -0.627286   0.195237  -0.120596 
H  0.456459   -0.443319 -0.490255  -0.289868  -1.0513    -0.291122 
H -2.12993    -1.75775   0.534056  -1.00931    0.815735   0.849926 
H -1.08098    -3.5522    2.35939   -0.125532   0.331185   0.583773 
H  0.12779    -5.66536   2.42817    0.0748955  0.377094  -0.477556 
H  1.05295    -5.18954  -1.74018   -0.396731   0.1269     0.479482 
H -0.155114   -3.04319  -1.76111    0.103226  -0.0669725  0.269788 
H -2.57647     0.243789  0.0261492 -0.49427    0.179941   0.312705 
H -3.76532     2.22739  -0.389069   0.124571   0.478734   0.284558 
36
Energy=-229.6411719 Properties=species:S:1:pos:R:3:forces:R:3
C -5.87436  -2.89806  -0.594189   0.352734  -0.0908897 -0.509088  
N -5.67161  -2.09598   0.58013   -0.294251   0.443863  -0.0805623 
C -6.02597  -2.6795    1.81798   -1.32404   -1.18654    1.35762   
C -4.57671  -1.25514   0.615479   1.72265    1.12251    0.491583  
C -4.67915   0.152256  0.542003  -0.868115  -0.762706   0.516622  
C -3.60942   0.979029  0.585384   3.06554    1.37788   -0.323136  
C -2.29      0.445331  0.727125   1.99194   -2.16561   -3.13937   
C -0.797469  0.706938 -0.0807714 -1.92331    4.04847    2.71806   
C  0.445086  0.285582 -0.370766  -0.940814  -1.64256    0.444645  
C  1.7705    0.884306 -0.61841   -0.998871   2.31782    0.0362838 
C  2.95608   0.653246  0.0928983 -0.886265  -0.754805  -0.136702  
C  4.05855   1.44675  -0.0366969  0.802204  -0.198388  -0.105454  
C  4.01307   2.51917  -0.918951   0.871137  -0.0639746  0.16058   
N  5.1991    3.31517  -1.07564    1.15757    1.6781     0.197692  
O  6.2703    2.74382  -1.24448   -0.977751   0.0304275  0.153963  
O  5.11874   4.55121  -0.987281  -0.415305  -1.75065   -0.275017  
C  2.89741   2.74582  -1.67674   -0.894447   0.961742  -0.5964    
C  1.76491   1.96072  -1.49597    0.363475   0.538127  -0.608555  
C -2.20775  -0.918026  0.925037   0.243136  -0.37086    0.00906813
C -3.29007  -1.73885   0.875761  -0.715492  -1.20671   -0.14478   
H -4.93602  -3.33146  -1.00996   -0.340931  -0.0386479  0.328115  
H -6.23435  -2.17633  -1.30387   -0.286193   0.103281  -0.912295  
H -6.63277  -3.69155  -0.498071   0.412555   0.420619   0.343561  
H -5.61625  -2.34283   2.80569    0.0219953  0.350863  -1.33081   
H -7.11782  -2.54407   1.83449   -0.131356  -0.0906506  0.683182  
H -5.87938  -3.7638    1.81058    0.260611  -0.285954   0.0616683 
H -5.62745   0.652682  0.494105  -0.454409  -0.258686  -0.203227  
H -3.70434   2.07235   0.468149  -0.129172  -0.659358  -0.0177881 
H -0.98884   1.78265   0.100635   1.46365    0.344246  -0.871822  
H  0.635944 -0.745684 -0.558115  -0.474429  -1.39892    0.407925  
H  3.01676  -0.213153  0.708289  -0.0691773 -0.389097   0.571293  
H  4.98219   1.21105   0.508144  -0.510994   0.220116  -0.253642  
H  2.86069   3.6148   -2.35169    0.104539  -0.5574     0.284958  
H  0.884344  2.16663  -2.0996     0.165128  -0.0232014  0.236791  
H -1.22518  -1.3553    0.940032   0.101785  -0.225001   0.275689  
H -3.06972  -2.8089    0.868044  -0.465339   0.162543   0.229344  
36
Energy=-234.209003417 Properties=species:S:1:pos:R:3:forces:R:3
C  5.53312   3.68218   -0.616113   -0.0134122   0.127259    0.08423   
N  5.54497   2.24363   -0.607116    0.0203376  -0.121472    0.0318072 
C  6.81728   1.56702   -0.670749    0.119941    0.0700639  -0.0381515 
C  4.38749   1.53721   -0.455095    0.00445102 -0.0417983  -0.0615514 
C  3.18244   2.16759   -0.0951624   0.0553898  -0.024958    0.0712042 
C  2.02749   1.44426    0.0636245  -0.140163   -0.0109455  -0.0287434 
C  1.97992   0.0583559 -0.150226   -0.182654    0.150117    0.140423  
C  0.788018 -0.738736  -0.00334232  0.122455    0.0979148  -0.0266506 
C -0.447491 -0.2932     0.295616   -0.0777903   0.0513167   0.0573438 
C -1.63977  -1.08934    0.43114    -0.117162   -0.00818529 -0.00974336
C -1.65694  -2.48981    0.330245    0.114403    0.037562    0.0268222 
C -2.82102  -3.20132    0.474507   -0.129436    0.00553346 -0.0304307 
C -4.02123  -2.53344    0.723425    0.148803    0.0293625  -0.0469302 
N -5.23138  -3.27181    0.866449   -0.124422    0.00951517  0.0283042 
O -5.17487  -4.48598    0.817209    0.103945   -0.10328    -0.0247347 
O -6.26641  -2.65146    1.03095     0.0154102   0.0966277   0.00771015
C -4.03555  -1.14408    0.819495    0.00240083  0.164002    0.0047115 
C -2.86332  -0.4369     0.671758    0.0238713  -0.212644    0.00227396
C  3.17891  -0.558213  -0.513508    0.130259   -0.0410741  -0.112006  
C  4.34681   0.146635  -0.667947    0.0335045   0.115219    0.0325137 
H  6.45048   4.06741   -1.05473     0.0817745  -0.0923727  -0.0020702 
H  5.43411   4.10014    0.394391    0.0180453  -0.0179072  -0.0203078 
H  4.70643   4.04825   -1.22326    -0.070052    0.0154522  -0.0396013 
H  6.86937   0.749646   0.052559   -0.0642376   0.0485697   0.00261893
H  7.00676   1.15498   -1.66988     0.0116918   0.0427182   0.0300662 
H  7.61327   2.27378   -0.429253   -0.0722159  -0.0564153  -0.0512498 
H  3.1612    3.22961    0.101177   -0.0118056  -0.0888339  -0.0226503 
H  1.13289   1.96899    0.363349   -0.00218493 -0.00432109 -0.00821885
H  0.941148 -1.79457   -0.169468    0.00562298 -0.0891956  -0.027448  
H -0.603943  0.763961   0.461028    0.0268994   0.0283935  -0.0371323 
H -0.737198 -3.022      0.14665    -0.00688853 -0.0164538  -0.0125654 
H -2.83389  -4.27437    0.382587    0.00012655 -0.0916179   0.0332491 
H -4.97346  -0.640867   1.00902     0.0399309  -0.0278442  -0.0135891 
H -2.87086   0.638584   0.736657   -0.0508441   0.0792202   0.0338031 
H  3.18693  -1.61917   -0.704686   -0.00393495 -0.1235      0.00964708
H  5.23574  -0.380387  -0.975418   -0.0120601   0.00397158  0.017047  
36
Energy=-233.198333819 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91677   0.943387  -0.70264     0.141868   0.236342    0.0378821 
N  6.04668   0.703873   0.417741   -0.198022   0.297916    0.188781  
C  6.57175   0.914853   1.74458     0.223519  -0.194967   -0.0115466 
C  4.73502   0.376991   0.231786   -0.303569  -0.0799395  -0.0704142 
C  4.12675   0.465471  -1.03363     0.0371838 -0.0990881   0.389973  
C  2.80437   0.142725  -1.20523    -0.804351  -0.235601    0.153075  
C  2.00488  -0.315232  -0.147023    0.860196   1.40221     0.586262  
C  0.572076 -0.5517    -0.161926   -1.60997   -0.330231   -1.05337   
C -0.489087  0.262725  -0.00379841  1.14175    1.00484     0.940963  
C -1.92198   0.0436373 -0.055446   -0.293773  -1.72619    -0.847197  
C -2.93044   0.4543     0.831218    0.884519   0.298999   -0.118378  
C -4.23971   0.0919073  0.639899   -0.235021  -0.292403   -0.212406  
C -4.59153  -0.703799  -0.451706    0.395151   0.124497    0.104097  
N -5.94979  -1.08675   -0.648164   -0.518202  -0.122154    0.00474022
O -6.32837  -1.3107    -1.78234     0.239278  -0.0214793   0.012411  
O -6.66879  -1.17066    0.33121     0.196295   0.131417    0.00239136
C -3.61078  -1.1333    -1.34244    -0.180893   0.0331136  -0.201121  
C -2.2986   -0.766829  -1.14262    -0.449739  -0.036935    0.177216  
C  2.61828  -0.406243   1.10404     0.0260007 -0.107724   -0.0973487 
C  3.93731  -0.0787916  1.29789     0.196111  -0.039473   -0.346466  
H  7.59329   0.104665  -0.848344    0.253228  -0.206542    0.0515612 
H  7.51964   1.8518    -0.572418   -0.16008   -0.103778    0.113071  
H  6.32974   1.04677   -1.61409     0.378433   0.116281    0.164925  
H  6.96816   1.9259     1.86555    -0.0279457  0.10733    -0.117901  
H  5.80597   0.751227   2.51318     0.458345   0.209548   -0.357008  
H  7.39182   0.215208   1.91611     0.120975  -0.0765631   0.148443  
H  4.68682   0.829637  -1.88251    -0.352215  -0.122378   -0.0145384 
H  2.37603   0.248877  -2.1905     -0.126379  -0.00193357 -0.0337361 
H  0.407796 -1.5844    -0.430938   -0.560859  -0.420877    0.0868481 
H -0.327337  1.29784    0.264166    0.598808   0.269326    0.15944   
H -2.67712   1.07629    1.67492     0.0865987  0.0257711   0.0754023 
H -5.00918   0.396403   1.32928    -0.04872    0.0572945   0.0505143 
H -3.89828  -1.75206   -2.18107    -0.012325   0.0148219   0.02756   
H -1.53513  -1.10381   -1.82416    -0.0167697 -0.0221283  -0.0444604 
H  2.04758  -0.769328   1.94351    -0.11499    0.0310782   0.084165  
H  4.36284  -0.194306   2.28179    -0.224444  -0.120403   -0.0338274 
36
Energy=-233.599844733 Properties=species:S:1:pos:R:3:forces:R:3
C  1.88529    4.6491    -3.27792   0.117998    0.0854178  -0.0853421 
N  1.71931    3.2698    -3.65174  -0.392281   -0.289423    0.0324291 
C  1.87137    2.90554   -5.03914  -0.151155    0.250663   -0.117232  
C  1.50598    2.31429   -2.70128  -0.0601628  -0.214168    0.0798147 
C  1.65678    2.59303   -1.33064   0.0700893  -0.0352742  -0.184699  
C  1.44835    1.62062   -0.385509 -0.0421425  -0.291589    0.139171  
C  1.05009    0.319767  -0.728872  0.583349    0.389338   -0.0556664 
C  0.856078  -0.73947    0.230289 -0.146473   -0.286795    0.965404  
C  1.28575   -0.77704    1.50635  -0.402713    1.43155    -0.575064  
C  1.01176   -1.72143    2.56818  -0.0925075  -1.76517     0.0575221 
C -0.0297355 -1.68237    3.50922   0.305485    0.489768   -0.643979  
C -0.226177  -2.70792    4.39903   0.177263   -0.441416    0.203186  
C  0.620316  -3.81776    4.38321   0.0282563   0.407671   -0.265419  
N  0.420498  -4.88006    5.31149  -0.0323103  -0.459003    0.353331  
O -0.714373  -5.11833    5.67907   0.019346    0.23124    -0.0732456 
O  1.39682   -5.49942    5.69407  -0.0218917   0.147709   -0.235255  
C  1.66722   -3.87934    3.46671   0.108081   -0.110473    0.258658  
C  1.85895   -2.84518    2.57801  -0.267115    0.108084    0.22457   
C  0.896461   0.0535686 -2.09095  -0.211174    0.0170937   0.0227797 
C  1.10966    1.01026   -3.05216   0.0352518   0.146229    0.264423  
H  2.9368     4.86474   -3.10425   0.32743     0.180183    0.125094  
H  1.32739    4.90679   -2.36799   0.0166002  -0.186373   -0.37525   
H  1.55086    5.30094   -4.08372  -0.119627   -0.0450545  -0.0880674 
H  2.91752    2.94149   -5.3526    0.140847   -0.00272287  0.0476317 
H  1.48767    1.89657   -5.23585   0.207087    0.591361   -0.0273128 
H  1.31661    3.61501   -5.65586  -0.0584729  -0.00450925 -0.0930684 
H  1.97993    3.5715    -1.00651  -0.023823   -0.119599    0.0217306 
H  1.59907    1.87608    0.652523 -0.0482071  -0.0222054   0.0470742 
H  0.258258  -1.55504   -0.148253 -0.040899   -0.244368    0.0722045 
H  1.88341    0.0391758  1.88848   0.139871    0.331084   -0.163351  
H -0.697955  -0.836235   3.52946  -0.0073337   0.0917692  -0.0548756 
H -1.01702   -2.66908    5.12917  -0.10298    -0.00234527  0.0234893 
H  2.31653   -4.74375    3.46912  -0.0235416   0.0205684   0.00501017
H  2.67273   -2.88437    1.87291   0.0105529  -0.0521096  -0.0749063 
H  0.575367  -0.927675  -2.40126   0.00427215 -0.138219   -0.0188969 
H  0.949863   0.752787  -4.08688  -0.0469703  -0.20891     0.188106  
36
Energy=-233.114784948 Properties=species:S:1:pos:R:3:forces:R:3
C  7.10235  -0.0473139 -0.350842   0.145695    -0.0120854  -0.190646   
N  6.00434   0.870563  -0.49764   -0.0768928    0.0304205   0.222089   
C  6.3047    2.2281    -0.881776   0.184604     0.0279939   0.00349224 
C  4.71402   0.449108  -0.358615  -0.141364     0.00537891  0.0558214  
C  4.39093  -0.917678  -0.277344  -0.21233      0.306703   -0.0853214  
C  3.08842  -1.32852   -0.147084  -1.05304     -0.189151    0.091587   
C  2.02428  -0.418204  -0.05957   -0.50486      2.01935    -0.261184   
C  0.574661 -0.576513   0.04099   -0.129669    -1.89185     0.27578    
C -0.477208  0.244769   0.223824   1.92393      0.299834    0.493796   
C -1.86897  -0.0684016  0.455646  -1.19057     -1.09479    -0.664053   
C -2.45056  -0.471015   1.66868    0.74043      0.294427   -0.289405   
C -3.77434  -0.823456   1.74294   -0.550735     0.0849269  -0.237298   
C -4.57119  -0.789586   0.597332   0.567473     0.103766    0.0255248  
N -5.94426  -1.16282    0.671393  -0.703775    -0.168428    0.104475   
O -6.39976  -1.86675   -0.209983   0.243852     0.18127    -0.0717072  
O -6.59782  -0.75792    1.6159     0.326258    -0.051682   -0.0090703  
C -4.01881  -0.402889  -0.621318  -0.257898    -0.110881    0.00779927 
C -2.68889  -0.0522984 -0.688076   0.0352163    0.0410976   0.401039   
C  2.35453   0.936426  -0.134539   0.948336     0.407988    0.0680712  
C  3.65054   1.36704   -0.274566   0.0168176   -0.147071    0.0182823  
H  7.76377   0.272311   0.450853   0.171103     0.199165    0.132895   
H  7.69524  -0.133334  -1.271     -0.104319     0.0676935   0.0275406  
H  6.72963  -1.03602   -0.0870375  0.300485     0.234868   -0.0333672  
H  5.46049   2.89079   -0.676472   0.435043    -0.124093   -0.0155109  
H  7.18443   2.61807   -0.354584  -0.132294    -0.22235    -0.0155198  
H  6.49892   2.26255   -1.95533    0.138296     0.104983   -0.167425   
H  5.1659   -1.6659    -0.357792  -0.350381    -0.0702237  -0.000857865
H  2.88794  -2.38875   -0.112292  -0.0998501   -0.108349    0.0235396  
H  0.406893 -1.64138   -0.0201803 -0.836622    -0.412267    0.129699   
H -0.312183  1.31181    0.283965   0.12556      0.234895   -0.0290287  
H -1.85123  -0.494707   2.56484    0.121366    -0.0457234   0.00210023 
H -4.21455  -1.1455     2.67168   -0.0229464    0.0164664   0.101495   
H -4.6478   -0.385135  -1.50045    0.0314119   -0.0207475   0.0150665  
H -2.25501   0.239214  -1.63025    0.000316453  0.0182854  -0.0685654  
H  1.57139   1.67302   -0.0548958  0.127979     0.0406139  -0.065753   
H  3.84665   2.42691   -0.300509  -0.216625    -0.0504308   0.00462187 
36
Energy=-232.988547329 Properties=species:S:1:pos:R:3:forces:R:3
C  4.06054   -2.33436    4.52771    0.132148   -0.253225  -0.00857758
N  4.40643   -1.59005    3.34617    0.0394318   0.0495642 -0.158866  
C  5.79799   -1.50481    2.97609    0.122065    0.0723372  0.319974  
C  3.43995   -1.05566    2.54478   -0.228589    0.149505  -0.196545  
C  2.08154   -1.38028    2.71345    0.315431    0.197951  -0.187372  
C  1.12055   -0.843164   1.89473   -0.478768    0.554716  -0.624255  
C  1.43348    0.0700749  0.876497   1.50882    -1.0119    -0.459756  
C  0.561365   0.60945   -0.15509   -1.78012     0.326119  -0.593908  
C  0.320454   0.275644  -1.43762    0.824788   -1.42752    1.33707   
C -0.690097   0.722669  -2.37428   -0.654698    1.83974   -0.174946  
C -1.85667    0.0607033 -2.78985    0.824387   -0.208974   0.55964   
C -2.7665     0.669626  -3.61662   -0.133762    0.51476   -0.31855   
C -2.54017    1.97203   -4.06499    0.436071   -0.361716   0.394591  
N -3.48168    2.60268   -4.92868   -0.571744    0.423004  -0.578109  
O -4.64229    2.6642    -4.5695     0.217502   -0.248897   0.107275  
O -3.07934    3.04987   -5.9876     0.179474   -0.0672321  0.350033  
C -1.38713    2.64956   -3.67612   -0.138244    0.0658561 -0.382301  
C -0.477828   2.03095   -2.84754   -0.324572   -0.236311  -0.0412036 
C  2.78325    0.391681   0.720274   0.0722641  -0.0578227  0.173531  
C  3.76047   -0.142498   1.52299   -0.139961   -0.125454   0.317309  
H  4.38701   -1.8077     5.42123    0.207647    0.132789   0.20389   
H  4.51358   -3.33453    4.53422   -0.00732258  0.119905  -0.107148  
H  2.97923   -2.4451     4.59517    0.377262   -0.101248   0.160528  
H  6.14735   -2.42855    2.5085    -0.0296685  -0.128785  -0.0760501 
H  5.98026   -0.676459   2.27998    0.0439873  -0.407367   0.435908  
H  6.396     -1.34207    3.87461    0.0480459   0.0527608  0.03012   
H  1.78173   -2.09221    3.46855   -0.232975    0.151683  -0.249102  
H  0.0940882 -1.14042    2.04803   -0.108503    0.0148408 -0.0809145 
H -0.0251829  1.39068    0.304778  -0.648745    0.353145  -0.274176  
H  0.905439  -0.507451  -1.90021    0.319246   -0.40401    0.253061  
H -2.05104   -0.942698  -2.44595    0.0462244  -0.0736862  0.056879  
H -3.65351    0.154636  -3.94534   -0.083342   -0.0657626  0.0479447 
H -1.2241     3.65643   -4.03453    0.0176794  -0.0307125  0.00887716
H  0.419809   2.54791   -2.55101   -0.00122954  0.0749165  0.0472468 
H  3.06937    1.10213   -0.0384364  0.00728398  0.0151581 -0.132465  
H  4.78311    0.163673   1.3715    -0.177516    0.101869  -0.159632  
36
Energy=-233.206555577 Properties=species:S:1:pos:R:3:forces:R:3
C  2.83776    2.83678   4.92961   0.194503    0.0570949    0.0233708
N  1.85536    2.95131   3.88489  -0.00955702  0.230874     0.0302199
C  0.9286     4.05583   3.92689  -0.0946353  -0.000792225  0.165516 
C  1.85639    2.08428   2.83125  -0.0429653  -0.12822     -0.101532 
C  2.9225     1.19277   2.61281  -0.194238    0.173941    -0.0190184
C  2.91551    0.332507  1.54406  -0.0820096  -0.586546    -0.882745 
C  1.84469    0.275705  0.639163 -1.84345     0.795538    -0.474066 
C  1.58867   -0.512264 -0.564521  1.6788     -1.06023     -0.189905 
C  0.49906   -0.830713 -1.28957  -0.892359    0.451596     1.54855  
C  0.293095  -1.74934  -2.39153   1.60947    -0.23913     -1.0428   
C -0.543938  -2.87425  -2.4674    0.0166721   0.811021     0.589845 
C -0.556908  -3.68037  -3.57741   0.328679   -0.136386    -0.459811 
C  0.275736  -3.39143  -4.65988  -0.0200891   0.323748     0.566458 
N  0.268126  -4.23282  -5.80971  -0.024642   -0.446161    -0.729513 
O  0.490909  -5.41904  -5.65778  -0.134142    0.16873      0.251602 
O  0.0384652 -3.72346  -6.89183   0.151481    0.148876     0.296544 
C  1.12299   -2.28721  -4.60862  -0.146789   -0.0601316   -0.347851 
C  1.13152   -1.48393  -3.49027  -0.149182   -0.402667    -0.0599838
C  0.787881   1.15938   0.867148 -0.197093    0.527289     0.831052 
C  0.780734   2.03421   1.92511   0.047305    0.144239     0.136767 
H  2.77399    3.68761   5.60368   0.00895887  0.058136    -0.0701735
H  3.86014    2.79008   4.53188  -0.1545      0.121199     0.0797521
H  2.657      1.94114   5.52222   0.0433257  -0.238272     0.0754001
H  1.07009    4.72832   3.07734   0.00237059 -0.01306     -0.116553 
H -0.112519   3.70944   3.9219    0.127023    0.0570672    0.100212 
H  1.09883    4.63291   4.83762  -0.0921397  -0.0948166   -0.0921806
H  3.78336    1.20342   3.26526  -0.113806   -0.128095    -0.0846216
H  3.76688   -0.316538  1.40479   0.0540667  -0.122584    -0.0678192
H  2.5431    -0.93999  -0.832748  0.135954   -0.698743    -0.606039 
H -0.457821  -0.402591 -1.02402  -0.21578     0.118421     0.497347 
H -1.19955   -3.10697  -1.64346  -0.0109499   0.0123816    0.111487 
H -1.18949   -4.55065  -3.62737  -0.0819644  -0.0479106    0.0430277
H  1.7646    -2.07848  -5.45337  -0.0170627   0.0151235    0.0228896
H  1.7915    -0.633589 -3.44249   0.0473053   0.0144163   -0.0231106
H -0.0644933  1.13996   0.207361  0.0251671   0.117654     0.0365624
H -0.0753409  2.67459   2.06485   0.0462745   0.0564009   -0.0388818
36
Energy=-233.119887626 Properties=species:S:1:pos:R:3:forces:R:3
C  2.13883   -4.13356   4.08414   0.00586909 -0.0149283   0.171081  
N  1.29036   -3.87905   2.95057  -0.328978    0.115029    0.098035  
C  0.273558  -4.84717   2.61969   0.0394443  -0.11139     0.0251206 
C  1.39076   -2.70879   2.25609   0.0561231   0.0563659  -0.0801233 
C  2.16117   -1.63311   2.73407  -0.149816   -0.0900458  -0.137153  
C  2.24622   -0.458319  2.03055   0.0284076   0.824142   -0.557121  
C  1.6012    -0.278868  0.79748  -1.44256    -0.608949   -1.4774    
C  1.48503    0.856271 -0.116187  1.41226     1.10618     1.17112   
C  0.891912   1.0882   -1.30311  -1.14187    -1.39663    -0.861909  
C  0.836686   2.22851  -2.20095   1.30117     1.10754     1.37877   
C  0.139106   2.42513  -3.40366   0.0203983  -0.84842     0.717471  
C  0.226641   3.60735  -4.09418   0.326371    0.553635    0.0167969 
C  1.02403    4.64378  -3.60579  -0.103954   -0.812037    0.33239   
N  1.12176    5.86901  -4.32645   0.0041437   1.06391    -0.575803  
O  2.0239     5.99385  -5.13291  -0.127177   -0.262878    0.266764  
O  0.295538   6.73466  -4.10017   0.126599   -0.402588    0.0857988 
C  1.73432    4.47347  -2.41993   0.0564956   0.240351   -0.112696  
C  1.64267    3.28329  -1.73355  -0.117658    0.557083   -0.561288  
C  0.844064  -1.35379   0.327369 -0.0854472  -1.0308      0.350596  
C  0.738807  -2.53369   1.0212    0.0152864  -0.110769    0.0628234 
H  1.77306   -4.99028   4.64502  -0.0990596   0.00528434  0.00144059
H  2.18804   -3.27346   4.76489  -0.105684   -0.234293   -0.0780772 
H  3.14937   -4.37091   3.75471   0.246239    0.0367096  -0.0322392 
H -0.635817  -4.36003   2.25952   0.0971751   0.0235624   0.0744328 
H  0.617139  -5.54791   1.84842  -0.0123755  -0.00422756  0.0368239 
H  0.0124327 -5.41529   3.51439   0.0316872  -0.00710318 -0.0669235 
H  2.66532   -1.70562   3.68669   0.0390106   0.0906725  -0.191394  
H  2.83073    0.347003  2.44923   0.0616055   0.134354   -0.0113246 
H  2.07228    1.63866   0.340811  0.121754    0.701636   -0.172648  
H  0.301968   0.30685  -1.76233  -0.117616   -0.55059     0.182574  
H -0.488002   1.63781  -3.79061  -0.0402293  -0.113187   -0.0156748 
H -0.298197   3.75053  -5.02374  -0.105004   -0.0595184  -0.0450719 
H  2.35045    5.28402  -2.05632   0.00451714 -0.0313      0.0152454 
H  2.19709    3.14375  -0.820266  0.00114315  0.185611   -0.116748  
H  0.344222  -1.26777  -0.623944 -0.0252622  -0.100613    0.102828  
H  0.160777  -3.33796   0.595148  0.00698719 -0.0117819   0.00347642
36
Energy=-233.12386413 Properties=species:S:1:pos:R:3:forces:R:3
C -2.14233   -1.67458    4.48543  -0.0148754 -0.0684517    0.273271   
N -1.26305   -0.573956   4.19335  -0.0437476  0.0272675    0.147199   
C -1.14281    0.472374   5.17904  -0.0993001  0.109455    -0.0808795  
C -0.508166  -0.564149   3.05671   0.138874   0.0869285   -0.248564   
C -0.385153  -1.70658    2.24505   0.197926   0.342486     0.15394    
C  0.384682  -1.68614    1.1096    0.700714   0.210735    -0.765086   
C  1.05888   -0.530777   0.686141 -0.849314   1.30371      0.474449   
C  1.87008   -0.250323  -0.4911    0.457451  -1.06448     -1.51244    
C  1.73054    0.616028  -1.51302  -0.568312   0.338066     2.02156    
C  2.54701    0.837757  -2.68761   1.01905   -1.01867     -1.0125     
C  3.59251    1.76023   -2.85429  -0.586341  -0.221339     0.607031   
C  4.34699    1.78421   -3.99985  -0.0764445 -0.0291538   -0.604178   
C  4.07972    0.881974  -5.0309   -0.278773   0.0547906    0.465594   
N  4.85803    0.909902  -6.22403   0.41658    0.0624492   -0.5376     
O  5.1225    -0.146705  -6.76575  -0.244321   0.00631923   0.162854   
O  5.22314    1.99288   -6.64479  -0.0786955 -0.0707618    0.292346   
C  3.04291   -0.0382377 -4.89674   0.163054  -0.0257389   -0.216646   
C  2.289     -0.0548778 -3.74462   0.196437   0.300935     0.0987895  
C  0.926078   0.600299   1.49406  -0.443315   0.0502912    0.244435   
C  0.168342   0.597041   2.63883  -0.0872214 -0.303137     0.0654655  
H -1.8485    -2.55193    3.91422  -0.212645   0.0521475    0.231969   
H -3.19174   -1.4498     4.25343   0.0995313  0.123922     0.00858231 
H -2.07085   -1.93709    5.53996  -0.036536   0.0453385    0.160531   
H -2.11648    0.905276   5.42102  -0.0886288 -0.0839975   -0.00471538 
H -0.685118   0.113213   6.10934  -0.0480838 -0.112253    -0.0952023  
H -0.519084   1.26902    4.76947  -0.190066  -0.179205     0.45802    
H -0.865926  -2.63103    2.52993   0.172822   0.066159    -0.318474   
H  0.467249  -2.59424    0.531635  0.0154531 -0.0285754   -0.143067   
H  2.66803   -0.977063  -0.522105  0.509668  -0.095149    -0.510586   
H  0.933127   1.34589   -1.48383  -0.410645   0.0323099    0.272444   
H  3.81775    2.45864   -2.06413  -0.0136624 -0.000380802  0.10775    
H  5.13915    2.50206   -4.13107   0.0897157  0.0422375    0.0237703  
H  2.84579   -0.72818   -5.70541   0.0101245  0.0135255    0.028449   
H  1.48035   -0.759174  -3.63981  -0.0166765 -0.0691637   -8.02312e-06
H  1.41266    1.5161     1.19947   0.0614312  0.0567539   -0.0216792  
H  0.0821609  1.50852    3.20825   0.13877    0.0446321   -0.226821   
36
Energy=-233.38084983 Properties=species:S:1:pos:R:3:forces:R:3
C  6.6077    1.3293     1.46572    0.171092  -0.023901    0.0595893 
N  6.03341   0.852507   0.235837  -0.305498   0.439938   -0.0841903 
C  6.89813   0.692187  -0.907517   0.158536   0.0535791   0.0812086 
C  4.71903   0.490493   0.179045  -0.242884  -0.0170588  -0.128617  
C  3.94058   0.360178   1.34357    0.207795  -0.184859   -0.267747  
C  2.6224   -0.013679   1.27324   -0.767601   0.0139422  -0.266843  
C  1.97967  -0.254799   0.0495239  0.829852   0.813079    0.00657354
C  0.582391 -0.557877  -0.178135  -1.56158   -0.363465    0.7916    
C -0.493815  0.218485   0.0529591  0.546783   1.52471     0.0420447 
C -1.92418   0.0109908 -0.0815541 -0.032651  -1.95295    -0.239435  
C -2.94103   0.889557  -0.4889     0.884832   0.155592    0.152015  
C -4.24217   0.470305  -0.604693  -0.237758  -0.263123    0.247566  
C -4.57816  -0.852502  -0.311741   0.336498   0.165569    0.0365257 
N -5.93009  -1.28791   -0.424902  -0.450874  -0.0676244  -0.0505547 
O -6.14075  -2.46362   -0.655442   0.201468  -0.00936766  0.0878881 
O -6.81222  -0.459792  -0.286118   0.189265   0.0837007  -0.0593453 
C -3.59162  -1.74372    0.103284  -0.0971618 -0.187814   -0.035418  
C -2.28825  -1.31487    0.218771  -0.578885  -0.00100492 -0.156965  
C  2.7579   -0.116841  -1.10157    0.0726388 -0.0557015   0.0242184 
C  4.08072   0.246882  -1.05135    0.0560267 -0.0386171   0.314627  
H  7.23989   0.561467   1.90517    0.18787   -0.218675    0.233788  
H  5.84354   1.60808    2.20325    0.340042   0.0365407  -0.444095  
H  7.2378    2.1973     1.27704    0.0196293  0.151456   -0.101029  
H  6.32315   0.680016  -1.83663    0.320755   0.135571    0.254758  
H  7.64289   1.49519   -0.974224  -0.202207  -0.0834684   0.157829  
H  7.4218   -0.262372  -0.82996    0.218097  -0.113858   -0.0581829 
H  4.38541   0.514611   2.31577   -0.204032  -0.140723   -0.0711854 
H  2.07222  -0.123043   2.19564   -0.137382   0.00313859  0.00589412
H  0.436336 -1.57799   -0.500414  -0.21984   -0.164143   -0.399838  
H -0.350377  1.241      0.374393   0.649207   0.301636    0.0422242 
H -2.69729   1.91263   -0.727178   0.0863114  0.0785159  -0.0292535 
H -5.02259   1.14972   -0.903656  -0.0375534  0.0569038  -0.0663672 
H -3.86799  -2.76404    0.330012  -0.0176609  0.0300205  -0.00444618
H -1.5231   -1.99842    0.547774  -0.0616672 -0.0479059   0.0313307 
H  2.30227  -0.275727  -2.06563   -0.0759174 -0.030755   -0.0875725 
H  4.62381   0.362892  -1.9755    -0.245549  -0.0788793  -0.0185934 
36
Energy=-233.521899433 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72767    1.0952    -0.899936    0.136354   0.0554915    0.0681081 
N  5.96423   -0.090988  -1.18257    -0.1837     0.308458    -0.456903  
C  6.64641   -1.22031   -1.76564     0.108902   0.00358073  -0.00844913
C  4.64647   -0.166442  -0.836581   -0.145343  -0.096797    -0.0956    
C  4.04618    0.800399  -0.00955948  0.0939406 -0.1946       0.0258969 
C  2.72234    0.707723   0.338516   -0.398717   0.0380096   -0.0977092 
C  1.89868   -0.327338  -0.129413    0.297731   0.304058    -0.0525629 
C  0.488716  -0.453725   0.147937   -0.777174   0.243521     0.663676  
C -0.372645   0.546032   0.417946    0.43876    1.44845     -0.571788  
C -1.79726    0.58477    0.691485   -0.3699    -1.80363      0.504543  
C -2.79341    1.44606    0.203968    0.993648  -0.000252914 -0.0585675 
C -4.11288    1.27151    0.536616   -0.3483    -0.352416     0.289747  
C -4.48786    0.223177   1.37859     0.66276    0.156904    -0.194662  
N -5.85727    0.0450213  1.72945    -0.901723  -0.101511     0.284175  
O -6.64833   -0.225461   0.84577     0.289183   0.166254    -0.0552028 
O -6.1714     0.173383   2.89907     0.330468  -0.101616    -0.173179  
C -3.51996   -0.641231   1.88429    -0.264513   0.0450011    0.224987  
C -2.19747   -0.458406   1.54721    -0.501778   0.0967943   -0.12209   
C  2.50095   -1.27893   -0.954906    0.0437791 -0.0730575   -0.00254885
C  3.82612   -1.20892   -1.30661     0.046995   0.147097     0.160175  
H  7.26049    0.98079    0.0409997   0.185571   0.0864627    0.334068  
H  6.09782    1.99192   -0.83069     0.170469  -0.357945    -0.210304  
H  7.47425    1.25724   -1.67609    -0.0268028 -0.0177803   -0.143824  
H  5.98713   -1.77233   -2.4399      0.25011    0.175948    -0.0237971 
H  7.53793   -0.916415  -2.32848    -0.272125   0.100742     0.186469  
H  6.95281   -1.90247   -0.970527    0.167312  -0.182952     0.0399015 
H  4.63448    1.61022    0.396635   -0.129696  -0.096116     0.0438823 
H  2.31234    1.46089    0.994356   -0.087623  -0.00469133   0.0305054 
H  0.132877  -1.47307    0.160228   -0.20748   -0.127039    -0.240027  
H -0.0192431  1.56797    0.404865    0.582937   0.173307    -0.287996  
H -2.52198    2.2559    -0.454326    0.0793919  0.0612252   -0.0452375 
H -4.87324    1.94198    0.172776   -0.018063   0.0562527   -0.107593  
H -3.82547   -1.44626    2.53806     0.028871   0.0221843    0.00472392
H -1.44409   -1.11932    1.94287    -0.0325196 -0.0525922    0.0183027 
H  1.90307   -2.0833    -1.35209    -0.0793997 -0.0919512   -0.0202659 
H  4.22903   -1.95868   -1.96842    -0.162323  -0.0347956    0.0891495 
36
Energy=-233.625517298 Properties=species:S:1:pos:R:3:forces:R:3
C -1.75502    3.34614   -3.39326   0.832113  -0.0304259   0.289984  
N -1.64812    1.91388   -3.46728  -0.375679   0.129237   -0.828401  
C -2.31999    1.23365   -4.5646    0.437      0.0593138   0.91476   
C -0.896974   1.21352   -2.56822   0.734996  -1.11942    -0.123948  
C -1.04217    1.38376   -1.18665  -0.137808   0.432556   -0.280857  
C -0.242677   0.796332  -0.268025  1.69457   -1.56526    -0.149261  
C  0.792632  -0.102833  -0.704537 -0.57304    0.466465   -0.230491  
C  1.82153   -0.649421   0.136302 -0.435523  -0.0678706  -0.0818513 
C  1.88928   -0.381977   1.44751  -0.163614  -0.069046    0.697421  
C  2.82754   -0.929625   2.37745   0.811342  -0.565682   -0.237924  
C  3.87422   -1.82718    2.01587  -0.434283   0.38071     0.470279  
C  4.78124   -2.27496    2.95749  -1.25126    0.510261   -0.737456  
C  4.57966   -1.94932    4.28713   0.721493   0.00554177 -0.244803  
N  5.47324   -2.55611    5.22284  -0.717845   0.00849912  0.532036  
O  6.38511   -3.24159    4.81747   0.279587   0.0213194  -0.205557  
O  5.19723   -2.41673    6.40035   0.145479   0.142847    0.273549  
C  3.59118   -1.0523     4.66275   0.126797  -0.341673   -0.325983  
C  2.73268   -0.545378   3.71211   0.117856   0.29308     0.857524  
C  0.833542  -0.412452  -2.07393  -0.412819   0.953589    0.593698  
C  0.0278869  0.225285  -2.98535  -0.188316   0.509662    0.039941  
H -1.19695    3.85637   -4.20867  -0.269849  -0.377568    0.128029  
H -1.24351    3.61118   -2.46261  -0.322779   0.349807   -0.0941256 
H -2.77653    3.70602   -3.40795  -0.256208  -0.0255559   0.0912603 
H -2.04017    1.6149    -5.53784  -0.0796683  0.237696   -0.181186  
H -2.06881    0.186766  -4.50388   0.121563  -0.34998    -0.125349  
H -3.383      1.30677   -4.36201  -0.396328   0.196012   -0.415427  
H -1.80433    2.02963   -0.834612 -0.615191   0.6022      0.180449  
H -0.369867   0.946615   0.787826 -0.142556   0.182937    0.03801   
H  2.55309   -1.32297   -0.315585 -0.335228   0.32033     0.00819452
H  1.14848    0.24775    1.94286   0.187165  -0.0658056  -0.379249  
H  3.91823   -2.18649    1.00488   0.22151    0.0882355  -0.139924  
H  5.60415   -2.87483    2.68792   0.607138  -0.659852   -0.249947  
H  3.55251   -0.798079   5.69008  -0.269193   0.279629    0.699831  
H  1.99741    0.182279   4.05519   0.0843941 -0.222349   -0.315711  
H  1.60333   -1.0508    -2.41076   0.53954   -0.652976   -0.360239  
H  0.227193   0.0588934 -4.03224  -0.285358  -0.0564645  -0.107279  
36
Energy=-231.09083507 Properties=species:S:1:pos:R:3:forces:R:3
C  4.75907  -4.10098  -1.78257    1.702     -0.078445  -0.17572  
N  4.89117  -2.67651  -1.62194    0.0320629  0.101354   0.56207  
C  6.07307  -1.95211  -2.07058   -1.11848   -0.950838  -0.840798 
C  3.86714  -1.98409  -1.0432    -0.688153   1.60232    0.172438 
C  3.3173   -2.36154   0.187252   0.508518  -0.103224  -0.5516   
C  2.2316   -1.77354   0.738298  -2.64477    2.47281   -0.362764 
C  1.61656  -0.657898  0.0689919 -0.775746   0.624651  -2.98661  
C  0.296551  0.217363 -0.234662   0.658917  -2.32057    4.33953  
C  0.210379  1.16968   0.703987  -0.14112    0.577251  -0.0806017
C -0.972347  1.8656    1.10665   -1.26459    0.619994  -0.66957  
C -2.29132   1.46451   0.74426    0.85004    0.382009   0.318824 
C -3.3947    2.15991   1.20124    1.21257   -0.0707242 -0.338673 
C -3.19939   3.33508   1.90512    0.0570481 -0.395169  -0.588475 
N -4.38888   4.07879   2.1818    -0.0961613  1.05496    1.34299  
O -4.83883   4.8644    1.378      0.239275  -0.493077  -0.253593 
O -4.82257   3.93543   3.31029   -0.233714  -0.121406  -0.0928522
C -1.9304    3.73075   2.30002   -0.682325  -0.221429  -0.243778 
C -0.833486  2.99514   1.90842    0.0232964  0.350419   0.614803 
C  2.26408  -0.164214 -1.07545    1.28593   -1.63716    0.289887 
C  3.34723  -0.803331 -1.62754    0.478939  -0.618922  -0.0716403
H  5.56182  -4.63639  -1.22976   -0.319842   0.0666597 -0.0526258
H  4.96603  -4.25703  -2.84597   -0.295349  -0.580822  -0.104274 
H  3.80714  -4.52746  -1.49073   -0.100976   0.437512  -0.0502907
H  6.74775  -1.62544  -1.29023   -0.126011   0.100247   0.32908  
H  6.59122  -2.62666  -2.73333    0.492814  -0.18713   -0.218022 
H  5.70147  -1.14078  -2.68705    0.389515   0.474681   0.108084 
H  3.75681  -3.1713    0.709827   0.353219  -0.668585   0.327312 
H  1.82376  -2.0845    1.68199   -0.111622  -0.253939   0.123906 
H -0.6051   -0.106433 -0.759287   0.892399  -0.278844  -0.0295803
H  1.09534   1.55208   1.21517   -0.0786961 -0.558005  -0.0541506
H -2.41113   0.637047  0.0704027 -0.123142  -0.243882   0.133438 
H -4.37501   1.82782   1.00529   -0.831236  -0.285663  -0.382862 
H -1.87481   4.60122   2.90063    0.364455   0.646142   0.358623 
H  0.136526  3.32996   2.27553   -0.169333  -0.232592  -0.286247 
H  1.80996   0.637482 -1.58982   -0.0346347  0.75973   -0.599096 
H  3.68923  -0.465352 -2.59305    0.294901   0.0296912  0.0128396
36
Energy=-232.279654762 Properties=species:S:1:pos:R:3:forces:R:3
C -3.92201   -1.67556   1.95165   -1.36886     0.523127    0.0415342 
N -3.55115   -0.647118  1.01565   -0.0450001  -0.241358   -0.650936  
C -4.55084    0.245579  0.447795   0.491038   -0.992666    0.300034  
C -2.23221   -0.475529  0.709105   0.999434    1.11937    -0.441826  
C -1.41789   -1.5412    0.309071  -0.574338    0.175506    0.279372  
C -0.0851444 -1.43523   0.107304   2.67395     2.11501    -0.0983888 
C  0.551546  -0.152983  0.253507  -0.82818     2.01751     1.4212    
C  1.89585    0.549015  0.369003   0.356694   -3.57553    -1.29484   
C  2.67838    0.151425 -0.643392   0.502979    0.62018    -0.617855  
C  4.07712    0.414583 -0.785626   1.01079     0.898014    0.275154  
C  4.78178    1.42988  -0.0753163 -0.159659   -0.732889   -0.457166  
C  6.15067    1.56707  -0.20638   -1.37778    -0.273306   -0.262913  
C  6.81309    0.793288 -1.1429     0.141365    0.0983964  -0.223801  
N  8.18686    1.11347  -1.38188    0.267138   -0.732008    1.05028   
O  8.79768    0.565726 -2.27216   -0.223036    0.0210271  -0.441666  
O  8.70025    1.83873  -0.549674   0.31292     0.400909   -0.231137  
C  6.15991   -0.223622 -1.82267   -0.0421454   0.479703    0.222102  
C  4.80801   -0.410852 -1.63558    0.496918   -0.547436   -0.390443  
C -0.284163   0.951929  0.484862  -1.27114    -1.43537     0.393209  
C -1.63016    0.806444  0.716358  -0.628377   -0.384464    0.206847  
H -4.9179    -2.09866   1.69504    0.490924    0.109109   -0.0292227 
H -4.05349   -1.14035   2.89731    0.0442546  -0.49464     0.508818  
H -3.22191   -2.49647   2.04746    0.211759    0.25392    -0.0958027 
H -4.69133    1.15662   1.01447   -0.246264    0.151484    0.263421  
H -4.24782    0.49171  -0.55736    0.208743    0.266386   -0.334773  
H -5.45241   -0.350859  0.359513  -0.413137    0.251302    0.184756  
H -1.86077   -2.49476   0.180439  -0.378916   -0.734609   -0.0264433 
H  0.520753  -2.26922  -0.194243   0.0601142  -0.265536    0.0765511 
H  2.33626    1.08295   1.21398   -0.904205   -0.327504   -0.21569   
H  2.2674    -0.34201  -1.52561   -0.113358   -0.223113    0.547203  
H  4.22207    2.11779   0.530176   0.00304769  0.00277659  0.249247  
H  6.69254    2.26105   0.371943   0.39118     0.752215    0.377537  
H  6.75594   -0.818429 -2.46493    0.20604    -0.506348   -0.595705  
H  4.35161   -1.24588  -2.16683   -0.119139    0.33271     0.217688  
H  0.172209   1.89388   0.618919   0.134941    0.889677    0.00541248
H -2.17751    1.67429   1.04899   -0.310703   -0.0115586  -0.211755  
36
Energy=-230.492144954 Properties=species:S:1:pos:R:3:forces:R:3
C  4.17693    -1.69148  -4.49565   -0.692344  -0.106916   0.366539   
N  4.15716    -0.455541 -3.76056    0.74609    0.250759  -0.578443   
C  4.69775     0.755518 -4.36396   -1.25809   -0.792277  -0.507167   
C  3.63658    -0.391576 -2.50043   -0.666927   0.960357   0.894577   
C  4.02364    -1.28028  -1.49088    0.175058   0.220719  -0.400404   
C  3.45145    -1.32368  -0.266604  -2.36346    0.945241   1.72039    
C  2.41812    -0.378233  0.0639565 -4.21971   -0.186353  -1.18899    
C  0.718344   -0.51316   0.633851   4.78131   -0.510179   1.90707    
C  0.0104091   0.543906  1.05436    0.285229  -0.0996418 -1.58256    
C -0.935955    0.572262  2.12851   -1.5589    -1.02827    0.705546   
C -1.97862    -0.375491  2.34417    0.75992    0.642733   0.0531291  
C -2.76772    -0.316072  3.47715    0.659588   0.486212  -0.960594   
C -2.62344     0.758977  4.33625   -0.0446434  0.131305   0.116097   
N -3.58196     0.889212  5.39021    0.175618  -1.07617    0.380591   
O -3.27593     1.46606   6.40968    0.115526   0.55672   -0.0352783  
O -4.61978     0.269936  5.24334   -0.227608   0.28273   -0.0268436  
C -1.59684     1.67611   4.16947   -0.318399  -0.462072  -0.198896   
C -0.760608    1.57362   3.07956    0.22428    0.524247   0.440588   
C  2.14522     0.625138 -0.880256   1.13295   -0.903385  -0.585846   
C  2.72129     0.622744 -2.1271     0.535076  -0.182501  -0.35538    
H  3.47915    -1.68048  -5.36147    0.284392   0.235899   0.269731   
H  3.78108    -2.43383  -3.79549    0.277443  -0.216691  -0.304592   
H  5.1601     -1.9646   -4.85894    0.270583  -0.0826748  0.0449589  
H  5.60635     1.1383   -3.91814    0.0370529 -0.0302668  0.369332   
H  4.88205     0.507919 -5.39715    0.281078   0.0591012 -0.415626   
H  3.88134     1.46955  -4.36009    0.272899   0.66046    0.0402567  
H  4.79116    -1.97955  -1.70042    0.617272  -0.523148  -0.22194    
H  3.76176    -2.01905   0.490858   0.0215107 -0.324032   0.0106119  
H  0.664172   -1.45351   1.1869    -0.290998   0.171728  -0.246064   
H  0.00217823  1.48462   0.501472   0.568159   0.0552883  0.426743   
H -2.1706     -1.11138   1.58605    0.140006  -0.277546   0.000525067
H -3.48828    -1.05561   3.68591   -0.745368  -0.566747   0.0367117  
H -1.50962     2.42482   4.91335    0.223854   0.685326   0.358112   
H  0.0507433   2.29847   3.01555   -0.178894  -0.278205  -0.262021   
H  1.37253     1.30949  -0.660887  -0.246999   0.65652   -0.150786   
H  2.34309     1.32357  -2.85456    0.227455   0.121735  -0.120077   
36
Energy=-232.487179218 Properties=species:S:1:pos:R:3:forces:R:3
C  1.42637    -2.63605    5.0282   -0.168195   0.838029    1.57706    
N  2.08321    -1.42916    4.59804  -0.364212   0.394506   -0.2388     
C  3.01697    -0.699171   5.44549  -0.0973245 -1.65478    -0.190918   
C  1.85864    -0.974458   3.33082   0.652952   0.937503   -1.31476    
C  0.566552   -0.774147   2.83163   0.321618  -0.355038    0.485223   
C  0.299099   -0.435358   1.55029   1.34905    0.843512   -2.84757    
C  1.38837    -0.209277   0.637449  1.96322   -0.655408    0.608965   
C  1.61901     0.0174082 -0.810332 -3.13981    0.455504    0.176104   
C  0.635773    0.754498  -1.3445    0.418163   0.857769    0.116367   
C  0.485339    1.12447   -2.71978   0.50402    0.352879   -1.72098    
C  1.48699     1.72219   -3.53913  -0.722677  -0.500167    0.527996   
C  1.26753     1.93319   -4.88715  -0.297319  -0.122826    1.37685    
C  0.00977281  1.68252   -5.4066    0.752646  -0.0963722  -0.252499   
N -0.181843    2.05582   -6.7727   -1.038      0.051132    0.0538202  
O  0.664635    2.70706   -7.34287   0.279236  -0.113515    0.0285368  
O -1.25836     1.76252   -7.25975  -0.0575587 -0.127925   -0.267251   
C -0.971862    1.07062   -4.64187   0.416667   0.315785   -0.152727   
C -0.727592    0.789995  -3.31549  -0.626104  -0.145667   -0.406853   
C  2.68651    -0.239008   1.17291  -0.964711  -0.85295     1.20643    
C  2.92621    -0.617275   2.47135  -0.228246  -0.374763    0.563506   
H  0.415869   -2.42139    5.43985   0.186042  -0.142271   -0.194468   
H  2.03957    -2.95344    5.87746  -0.233227  -0.59603    -0.128029   
H  1.32851    -3.41974    4.28693   0.290692   0.17601    -0.255588   
H  2.93686     0.37955    5.41731  -0.152202  -0.00462579 -0.370852   
H  2.84063    -1.04562    6.45128  -0.0570812  0.135722    0.518426   
H  3.99717    -1.06648    5.16147   0.697491   0.502651    0.121319   
H -0.255223   -0.92033    3.48377  -0.588942  -0.232334    0.541691   
H -0.701971   -0.292506   1.1883   -0.248905  -0.133482   -0.000498289
H  2.36291    -0.444474  -1.46327  -0.173249   0.0865657   0.833524   
H -0.0970491   1.26994   -0.721613  0.0503961 -0.569626    0.124428   
H  2.40099     2.04864   -3.0796    0.251189  -0.18092     0.0468198  
H  2.02689     2.30096   -5.51787   0.640992   0.48762    -0.475017   
H -1.88061     0.844586  -5.13646  -0.767292  -0.200954   -0.12707    
H -1.51954     0.277036  -2.77006   0.369097   0.203541    0.083916   
H  3.49519    -0.0996857  0.509481  0.76731    0.235518   -0.35807    
H  3.95174    -0.776755   2.76503   0.0142918  0.18541     0.31097    
36
Energy=-232.495179364 Properties=species:S:1:pos:R:3:forces:R:3
C -4.10586    1.5322    -1.39244    0.0913491 -0.64431   -0.281087  
N -3.62242    0.863033  -0.214695  -0.930494   0.204648   0.462856  
C -4.54973    0.477033   0.840761   0.16419   -0.526406  -1.39624   
C -2.2935     0.58963   -0.06545    1.02944   -0.955972   0.758123  
C -1.30943    1.56935   -0.240202  -0.650335  -0.0855013 -0.20961   
C  0.0183115  1.31527   -0.213842   2.05751   -2.27004    0.558234  
C  0.476339  -0.0211479  0.0602222 -1.47751   -1.0319     0.286259  
C  1.76815   -0.703546   0.0455358  1.38245    2.3365    -0.316201  
C  2.81033    0.117918   0.231109  -0.292023   0.727048  -0.368834  
C  4.22195   -0.133754   0.171195   1.82162   -1.17742   -0.473741  
C  5.07358    0.0621547 -0.954976  -0.86797   -0.107523   0.999885  
C  6.41553   -0.262359  -0.894177  -1.04241   -0.0634495  0.496339  
C  6.89623   -0.909193   0.230611  -0.417773  -0.123475  -0.372214  
N  8.24292   -1.38161    0.136142   0.979011   0.281324   1.26254   
O  8.49608   -2.56538    0.153851  -0.480472   0.0752175 -0.20218   
O  9.08635   -0.504218   0.167008   0.0890847 -0.0244127 -0.429637  
C  6.09973   -1.08212    1.35245    0.457187  -0.0624544 -0.70226   
C  4.7798    -0.689192   1.31935    0.355907   0.0362933  0.532622  
C -0.498212  -0.971392   0.406702  -0.709034   1.22209   -0.798927  
C -1.84085   -0.689742   0.339857  -0.426904   0.415657  -0.400533  
H -5.04557    1.0734    -1.77074    0.387571   0.143717   0.398982  
H -3.34505    1.34019   -2.15552   -0.144237   0.425277  -0.0897349 
H -4.28017    2.5924    -1.25535    0.0110991  0.371873  -0.00916847
H -4.54972    1.10865    1.71934    0.285992   0.145475   0.160784  
H -5.52758    0.49457    0.386622  -0.539412   0.0845116  0.0642081 
H -4.33008   -0.562835   1.05708   -0.102205  -0.0647023  0.643021  
H -1.6162     2.56517   -0.430488  -0.341537   0.742637  -0.250989  
H  0.755542   2.08322   -0.356392   0.0264856  0.213984  -0.175286  
H  1.94523   -1.75717   -0.181546  -0.535978   0.518074   0.115036  
H  2.67278    1.16492    0.506017  -0.511748  -0.110159  -0.193285  
H  4.64296    0.424845  -1.86939   -0.0353168  0.256132  -0.0880629 
H  7.07029   -0.0497107 -1.69153    0.466544   0.0725289 -0.822507  
H  6.56605   -1.51752    2.19774    0.0351113 -0.391675   0.729372  
H  4.2086    -0.815299   2.23894   -0.0727181  0.0753714 -0.425185  
H -0.178222  -1.96091    0.585512   0.123862  -0.80613    0.327293  
H -2.5309    -1.51017    0.458711  -0.186326   0.0971686  0.210129  
36
Energy=-231.928547341 Properties=species:S:1:pos:R:3:forces:R:3
C  4.61718  -3.74523   1.82927  -0.439174   0.356894   0.545196  
N  3.28714  -4.09473   1.40823   0.0665355 -0.717124  -0.348568  
C  2.77117  -5.44093   1.61904   0.817049   0.814962   0.994457  
C  2.47745  -3.17255   0.810723 -1.47192    0.437329  -0.21562   
C  2.90473  -2.4031   -0.277478  0.392314  -0.528413   0.167177  
C  2.17714  -1.40285  -0.823609 -1.92501    0.367386   0.511626  
C  0.861398 -1.12537  -0.311039  3.18198    2.11219    0.598106  
C  0.501267  0.366441 -0.533733 -2.26492   -1.85608   -0.589265  
C  0.882825  1.62268  -0.266025  2.05041   -0.945137   1.27176   
C  0.298626  2.90163  -0.568995 -1.49404    0.40829   -0.648782  
C  0.31727   4.10434   0.195881  0.229563  -1.19255   -0.560341  
C -0.328665  5.24048  -0.253355  0.256849  -1.23798   -0.0626985 
C -1.11125   5.15824  -1.39152  -0.146513  -0.176646   0.369411  
N -1.90241   6.31414  -1.68143   0.296061   0.500781  -1.393     
O -3.09381   6.22489  -1.87726   0.0707593 -0.388623   0.290909  
O -1.26069   7.33635  -1.84084  -0.0863115  0.248783   0.413753  
C -1.12101   4.0125   -2.17255  -0.161538   0.462493   0.494079  
C -0.415143  2.90223  -1.76419  -0.422451   0.43343   -0.884988  
C  0.357833 -2.00281   0.663277  0.621813   1.30716   -0.800539  
C  1.13383  -2.99003   1.21978   0.780141  -0.242977  -0.197721  
H  4.8092   -4.03721   2.88499  -0.237459  -0.0553416 -0.461174  
H  4.63788  -2.65111   1.80778   0.386668  -0.164317  -0.119155  
H  5.39795  -4.17497   1.21369   0.234909  -0.0692693 -0.251911  
H  2.1349   -5.83118   0.835636 -0.126359   0.340034  -0.0956595 
H  3.63304  -6.07899   1.73209   0.277715  -0.428199  -0.112028  
H  2.28738  -5.40338   2.58905  -0.629289  -0.577336   0.205822  
H  3.86382  -2.59309  -0.684918  0.852688  -0.211655  -0.176176  
H  2.52865  -0.821666 -1.65563   0.214339   0.142501  -0.00151783
H -0.438481  0.188692 -1.0613   -0.528617   1.06716   -0.0359291 
H  1.83681   1.84123   0.216522  0.119791  -0.737109   0.418837  
H  0.80519   4.09882   1.15245   0.266985   0.071496   0.0940273 
H -0.256548  6.15571   0.263226 -0.0229283  0.714966   0.605861  
H -1.68581   4.05801  -3.06724  -0.417307  -0.27086   -0.658789  
H -0.428056  2.04127  -2.43231   0.124036   0.175645   0.392167  
H -0.595567 -1.79591   1.06544  -0.877672   0.115859   0.391574  
H  0.737998 -3.51582   2.07434   0.0109098 -0.277745  -0.150895  
36
Energy=-230.55329949 Properties=species:S:1:pos:R:3:forces:R:3
C  6.35326    0.483773   -1.9567    -0.839012  -0.831802  -0.460556  
N  5.95537    0.3749     -0.578661   0.824223   1.21123    0.142635  
C  6.87927    0.871725    0.430254  -0.966185  -0.376977  -0.125337  
C  4.72776   -0.10844    -0.228846  -0.818551   0.240982   0.96708   
C  4.25008   -1.33567    -0.702703   0.440345   0.137744   0.0825568 
C  2.9996    -1.79574    -0.472934  -2.37174    0.682773   1.07191   
C  2.10303   -1.02483     0.347291  -2.31465    3.14924   -2.61394   
C  0.464083  -0.531863   -0.193075   2.39034   -3.8544     2.52612   
C -0.404841   0.413886    0.188914   1.22282    2.15378    0.144263  
C -1.83825    0.419866    0.315727  -0.737226  -1.02998   -0.715583  
C -2.7407     1.50569     0.511879   0.904552  -0.687586  -0.0840153 
C -4.10431    1.29125     0.57848    1.51982   -0.264201   0.137797  
C -4.57637   -0.00938783  0.589711  -0.344425   0.609311  -0.3643    
N -5.98185   -0.160859    0.799301   0.150823  -0.850015   0.403307  
O -6.6705     0.820535    0.967678  -0.0433525  0.269266  -0.182746  
O -6.39137   -1.30382     0.889076  -0.220557  -0.15807   -0.156522  
C -3.72591   -1.08177     0.367073  -0.0912865  0.367976   0.159096  
C -2.37348   -0.861988    0.224455  -1.16958   -0.924781  -0.130307  
C  2.63       0.12019     0.966963   0.510652  -0.600442  -0.881595  
C  3.89458    0.57793     0.688035   0.475852  -0.251385  -0.0881751 
H  5.65928    1.10168    -2.56764    0.225123  -0.078662   0.461377  
H  6.25727   -0.540584   -2.33017    0.443459   0.0921845 -0.64957   
H  7.35616    0.869676   -2.09264    0.0364852 -0.141882   0.244664  
H  7.38773    1.77919     0.132216   0.147199   0.0155409 -0.142042  
H  6.30856    1.05818     1.32594   -0.0438342  0.220762   0.393718  
H  7.55443    0.0547616   0.66068    0.618775   0.0446273  0.0170401 
H  4.89192   -1.93155    -1.29845    0.536164  -0.425647  -0.480267  
H  2.65325   -2.73905    -0.852132  -0.0168496 -0.108743  -0.317217  
H  0.10473   -1.54166    -0.403389  -0.356665   0.388374  -0.485946  
H -0.0907132  1.44452     0.361615   0.816725  -0.144826   0.330115  
H -2.33789    2.49103     0.653268   0.0588247  0.261538  -0.228413  
H -4.78528    2.09228     0.644253  -0.51902    0.726181   0.221476  
H -4.17829   -2.03791     0.3153    -0.114849  -0.801047  -0.00443334
H -1.75524   -1.73504     0.0162272 -0.151643   0.443015   0.171993  
H  1.97641    0.708003    1.55075   -0.460367   0.538819   0.50581   
H  4.17146    1.5478      1.07026    0.257618  -0.0228941  0.130009  
36
Energy=-232.604407081 Properties=species:S:1:pos:R:3:forces:R:3
C  5.44214   3.41256   -0.730373 -0.831492  -0.131849   0.546608 
N  5.56989   1.98014   -0.717921  1.05503    0.856393  -0.661765 
C  6.90785   1.41688   -0.83024  -0.982043  -0.390767   0.818411 
C  4.47715   1.17252   -0.58867  -0.293376  -1.31777    0.573214 
C  3.34821   1.31429   -1.40365   0.470442   0.422146  -0.0830058
C  2.20483   0.612844  -1.23394  -0.230642  -1.51317    1.40906  
C  2.13387  -0.381827  -0.196391 -0.722825   2.32984   -0.794366 
C  0.771397 -0.799046   0.170777  0.612773  -1.54421    0.182203 
C -0.434591 -0.216658   0.128321  1.58006    0.912751  -1.73755  
C -1.7245   -0.808938   0.338078 -1.38324   -1.48508    0.607416 
C -2.5498   -1.47105   -0.617111  0.923689   0.681418   0.738517 
C -3.7214   -2.09413   -0.231137  0.785107   1.04351    0.20294  
C -4.15572  -1.95047    1.07475   0.169328   0.157994  -0.730885 
N -5.45633  -2.48153    1.34     -0.435016  -0.32488    1.57533  
O -6.45137  -1.93968    0.913354  0.461403   0.0247884 -0.421613 
O -5.47138  -3.4326     2.09986  -0.111507  -0.153246  -0.104132 
C -3.35817  -1.34138    2.03171  -0.611251  -0.314036  -0.525351 
C -2.15302  -0.785597   1.66238  -0.190685  -0.230851   0.537906 
C  3.31654  -0.650798   0.511911 -1.22807    0.54575   -0.575837 
C  4.45262   0.101073   0.337264  0.0837824  0.637299  -0.385804 
H  5.73319   3.87543    0.237975  0.0905539 -0.298555  -0.282706 
H  4.36761   3.58905   -0.841003  0.216494   0.436508  -0.159968 
H  6.01203   3.89136   -1.51726   0.0335897 -0.0140815 -0.253861 
H  7.64282   2.10752   -1.22226  -0.226487   0.0990293 -0.203418 
H  7.19091   1.11999    0.166992  0.731137  -0.160618   0.527423 
H  6.82148   0.504091  -1.40965   0.285908  -0.0372228 -0.375295 
H  3.37541   2.0296    -2.18439   0.129696   0.674903  -0.58828  
H  1.34853   0.743032  -1.86906  -0.0896236  0.155267  -0.0640677
H  0.858592 -1.83586    0.503128 -0.654839  -0.0321887  0.250235 
H -0.566718  0.800932  -0.242834  0.500712   0.0941337  0.0513302
H -2.2675   -1.43779   -1.65264   0.199944  -0.241296  -0.147762 
H -4.29854  -2.65275   -0.912714 -0.515997  -0.310785  -0.730788 
H -3.73092  -1.34001    3.02297  -0.0653654  0.216737   0.793667 
H -1.54991  -0.351099   2.45943  -0.0164271 -0.0242795 -0.433229 
H  3.2718   -1.35997    1.29203   0.0539489 -0.701215   0.661971 
H  5.26623  -0.0534286  1.02832   0.205295  -0.0623655 -0.216543 
36
Energy=-231.829404752 Properties=species:S:1:pos:R:3:forces:R:3
C  4.65054  -1.51117  -3.76885    0.998486    0.383881  -1.12194   
N  4.77546  -0.194585 -3.20087    0.191922    0.0823389  0.458048  
C  5.64466   0.813019 -3.7914    -0.199706   -1.25121    0.0778846 
C  4.01044   0.132543 -2.11885   -0.675972    1.31653    0.682406  
C  3.95689  -0.673607 -0.976024   0.496181   -0.0860625 -0.394215  
C  3.12764  -0.445734  0.0673125 -1.10964     1.68308    0.218123  
C  2.27719   0.715061  0.0531042 -1.46274    -3.6356    -0.8045    
C  0.957086  0.422258  0.85455    1.51999     2.8424     0.422008  
C -0.174227 -0.295062  0.88567    0.662247   -1.68189   -1.9738    
C -1.3108   -0.286237  1.76811   -0.23899     1.05286    1.14659   
C -2.5852   -0.908205  1.62333    1.23454     0.455709  -0.144346  
C -3.55455  -0.774331  2.59919    1.09835     0.309083  -0.558731  
C -3.32234   0.085548  3.6581     0.0233838  -0.530749   0.199988  
N -4.4062    0.293765  4.56609   -0.349857    0.631567  -0.0175091 
O -5.15432  -0.627669  4.80486    0.0585913  -0.287508  -0.00150269
O -4.5737    1.42957   4.9711     0.276535   -0.0595339  0.186068  
C -2.08147   0.676623  3.84169   -0.458242   -0.100392  -0.281081  
C -1.08812   0.482389  2.90722   -0.328311    0.390532   1.24431   
C  2.44931   1.61946  -1.00765   -0.604802   -1.18027    0.982194  
C  3.2774    1.34334  -2.06808    0.533217   -0.62991   -0.0506225 
H  5.64517  -1.9008   -4.07799   -0.354317    0.0970657  0.283916  
H  4.0875   -1.34727  -4.69304   -0.283248   -0.636471  -0.171268  
H  4.17954  -2.25395  -3.13667   -0.1346      0.335072   0.140626  
H  5.12142   1.67793  -4.1774    -0.115872    0.0174124 -0.28046   
H  6.35112   1.1273   -3.03981    0.270893    0.365639   0.385366  
H  6.2147    0.28158  -4.54572    0.00136089  0.317062  -0.422232  
H  4.58109  -1.52819  -0.930968   0.519178   -0.708554  -0.108459  
H  3.10014  -1.08219   0.932037  -0.0616914  -0.261264  -0.00255043
H  1.10791   1.22395   1.5809    -0.944621    0.0256912  0.566523  
H -0.339772 -1.13368   0.207425   0.559363    0.215796  -0.652974  
H -2.79567  -1.44665   0.718396   0.0145192  -0.292452  -0.0887348 
H -4.46999  -1.29229   2.54092   -0.841486   -0.358247  -0.188304  
H -1.96329   1.25972   4.71781    0.303566    0.540019   0.532732  
H -0.121878  0.940405  3.11794   -0.336356   -0.244563  -0.22704   
H  1.81474   2.46181  -1.04329   -0.537382    0.798024  -0.0850139 
H  3.23482   2.00204  -2.92114    0.27551     0.0849102  0.0485043 
36
Energy=-234.118876079 Properties=species:S:1:pos:R:3:forces:R:3
C  5.62537  -2.7853   -2.20581  -0.353323   -0.0216194 -0.140577 
N  4.29473  -3.26949  -1.89175   0.268286    0.231549  -0.212859 
C  3.90178  -4.51201  -2.49145   0.0631416  -0.28643   -0.17235  
C  3.35372  -2.45767  -1.34113  -0.336633    0.276113   0.211332 
C  3.53704  -1.06787  -1.27273   0.0215472  -0.193119   0.0928333
C  2.62713  -0.246548 -0.672648 -0.295685    0.30925    0.0192798
C  1.43424  -0.741414 -0.126784  0.0401073   0.328385   0.106989 
C  0.427259  0.101813  0.471392  0.225003    0.102227  -0.103495 
C  0.484579  1.44291   0.601781  0.245467    0.130681   0.14476  
C -0.513007  2.30301   1.18545   0.00947338  0.018721   0.0573385
C -1.71273   1.83118   1.73678  -0.0140852  -0.161571  -0.0326552
C -2.65407   2.68559   2.25426   0.230853   -0.1536    -0.0922332
C -2.42313   4.0473    2.23567   0.65383     0.564812  -0.266874 
N -3.38503   4.93533   2.78531  -0.06297    -0.407361  -0.0514507
O -4.37157   4.43878   3.28924  -0.353839   -0.0372206  0.183547 
O -3.17256   6.12272   2.72506   0.107065    0.640786  -0.0203854
C -1.23158   4.56402   1.69729  -0.320403   -0.526673   0.10025  
C -0.28673   3.6932    1.20617  -0.152604    0.0968665 -0.0567864
C  1.24317  -2.12186  -0.198831 -0.021195   -0.0102212 -0.185892 
C  2.15576  -2.95572  -0.796693  0.150483   -0.132537  -0.02565  
H  6.33038  -3.58387  -2.00854   0.175511   -0.221911  -0.0910191
H  5.88083  -1.96     -1.54983   0.0434065   0.0200469  0.0184293
H  5.72519  -2.45889  -3.25807  -0.0612719  -0.103874   0.297489 
H  3.91746  -5.33024  -1.77084  -0.0448925  -0.113714   0.0872874
H  2.91677  -4.45279  -2.95022  -0.223621    0.0929563  0.162722 
H  4.57921  -4.76053  -3.30014   0.299595   -0.0481117 -0.0805494
H  4.40567  -0.637552 -1.71869   0.280247    0.264045  -0.13746  
H  2.81562   0.817701 -0.670817  0.0134723  -0.053622   0.0185859
H -0.447857 -0.410713  0.826145 -0.196095   -0.195125   0.0363205
H  1.37694   1.96995   0.281558 -0.0912572  -0.0634119 -0.0710592
H -1.92532   0.776364  1.77602   0.084807   -0.0978891 -0.0950961
H -3.56917   2.32125   2.66745  -0.317466   -0.153369   0.174476 
H -1.09279   5.62633   1.66315   0.0704169   0.22126    0.0895376
H  0.634514  4.10043   0.812233 -0.019628   -0.116813  -0.0397166
H  0.334678 -2.53862   0.195256 -0.167838   -0.131439   0.12521  
H  1.94827  -4.01306  -0.811905  0.0500964  -0.0680682 -0.0502779
36
Energy=-233.546483828 Properties=species:S:1:pos:R:3:forces:R:3
C  0.903321 -5.23249  -2.51922   -0.0390795    0.264721     0.376458  
N  1.89829  -4.48833  -1.77048    0.288651    -0.0803209   -0.577661  
C  2.92567  -5.24235  -1.11162    0.193405    -0.334665    -0.255829  
C  1.70275  -3.18569  -1.43489   -0.067162     0.730738     0.212726  
C  0.44213  -2.58087  -1.55687    0.407528    -0.338702    -0.243382  
C  0.243129 -1.25992  -1.27745    0.0488259    0.745265     0.228336  
C  1.28058  -0.440392 -0.810622  -0.338079    -1.11589      0.893836  
C  0.992549  0.890396 -0.289506   0.313574     0.909725    -0.0800874 
C  0.935188  1.39563   0.959609   0.0129199   -1.03699     -0.474169  
C  0.764234  2.77714   1.33085   -0.229062     0.416885     0.0689555 
C  0.626275  3.81644   0.399862   0.0502484   -0.24859     -0.0900628 
C  0.497018  5.12502   0.793339   0.119081    -0.0888353    0.110778  
C  0.502304  5.43652   2.13902    0.00956511  -0.685212     0.721253  
N  0.347024  6.78597   2.55238    0.269252     0.316717    -0.185015  
O  0.89994   7.6347    1.88328    0.00765636   0.157033    -0.210257  
O -0.316881  7.01557   3.53483   -0.193925    -0.0588871    0.452761  
C  0.632991  4.4256    3.10732   -0.17432      0.317787    -0.650981  
C  0.735477  3.11641   2.69772    0.141683     0.000156977 -0.114294  
C  2.53459  -1.0385   -0.680133  -0.275764     0.187559     0.297886  
C  2.74434  -2.36563  -0.963537  -0.138332    -0.167704    -0.326669  
H  0.177869 -5.60418  -1.80562   -0.621513    -0.280877     0.0393918 
H  1.36275  -6.0945   -2.99098    0.195827     0.00499281  -0.148358  
H  0.385902 -4.6287   -3.2883     0.490168    -0.171932     0.443527  
H  3.79072  -4.62156  -0.87643   -0.194471    -0.188601    -0.0160105 
H  2.57293  -5.72983  -0.20489   -0.184067     0.0830838    0.38944   
H  3.25297  -6.04692  -1.75984    0.196341    -0.141679    -0.306804  
H -0.390272 -3.17542  -1.86049   -0.351822    -0.160501    -0.145706  
H -0.755792 -0.857939 -1.37087    0.000681074  0.090142     0.0413771 
H  0.910115  1.56673  -1.12025   -0.243929     0.609585    -0.215553  
H  0.980346  0.721091  1.80789    0.165227    -0.106744    -0.0965607 
H  0.610147  3.61244  -0.657259   0.0399212   -0.151973    -0.0503453 
H  0.39849   5.91366   0.0797336 -0.0601996    0.279196    -0.289749  
H  0.669483  4.69794   4.14338   -0.102362     0.0376137    0.234318  
H  0.815896  2.34508   3.45157    0.0557828   -0.0356813   -0.113824  
H  3.35262  -0.447581 -0.311355   0.179805     0.138703     0.0828814 
H  3.73969  -2.76176  -0.846864   0.0279443    0.103876    -0.00260685
36
Energy=-233.54369812 Properties=species:S:1:pos:R:3:forces:R:3
C -1.73235    1.91374   -4.53648  -0.120625    -0.0775014  0.313729  
N -1.7046     0.601274  -3.91942  -0.0220112    0.46872   -0.173552  
C -2.71078   -0.324532  -4.35455   0.19562     -0.410939  -0.00987687
C -0.994971   0.373819  -2.78258   0.35228     -0.16191    0.587857  
C -0.477987   1.43236   -2.01964  -0.0557881   -0.392287  -0.2549    
C  0.283667   1.21841   -0.907574  0.537349    -0.329553   0.823929  
C  0.557836  -0.0742936 -0.438949 -0.440315    -0.171113  -0.634411  
C  1.29349   -0.448857   0.750333  1.44665      0.953062   0.70708   
C  2.51621    0.0391489  1.04295  -0.418511    -0.109604  -1.07044   
C  3.35601   -0.195115   2.19287   0.0936091   -0.296423   1.20085   
C  3.73929   -1.47489    2.61854  -0.341822     0.0996927 -0.307067  
C  4.44489   -1.66765    3.77996   0.0932526    0.171585  -0.0981642 
C  4.79074   -0.579158   4.5568   -0.144067     0.60576   -0.314867  
N  5.53875   -0.781844   5.74655  -0.159786     0.456794   0.252779  
O  5.56786    0.141696   6.53395   0.129028     0.175922   0.270568  
O  6.09542   -1.84049    5.9141    0.146941    -0.433372  -0.0206099 
C  4.43162    0.722606   4.16553   0.0680521   -0.709914  -0.00965308
C  3.74719    0.901496   2.98578  -0.0231388   -0.11406   -0.104037  
C  0.0398029 -1.13057   -1.18944  -0.366569     0.184162   0.103501  
C -0.723522  -0.924066  -2.31205  -0.000685498  0.155983  -0.268744  
H -2.77       2.21844   -4.60052  -0.315332     0.393216  -0.0133638 
H -1.34885    1.85959   -5.54974   0.216139    -0.0525838 -0.232647  
H -1.16082    2.67324   -3.97056  -0.380556    -0.577546  -0.566102  
H -3.70546    0.120355  -4.39583  -0.00980523   0.201548  -0.0419863 
H -2.46984   -0.762258  -5.32128   0.00868252   0.154988  -0.369409  
H -2.7417    -1.15844   -3.66297  -0.213792    -0.0131071  0.17454   
H -0.701392   2.43533   -2.30723   0.0538444    0.373763   0.159065  
H  0.635194   2.07542   -0.350689  0.0747539   -0.0330843  0.0821784 
H  0.810726  -1.08615    1.46809  -0.167216    -0.288615   0.0508263 
H  3.03129    0.654059   0.312749 -0.314121     0.312709  -0.129677  
H  3.49467   -2.34692    2.03622  -0.208803     0.0311777 -0.1932    
H  4.72898   -2.64537    4.10286   0.127909    -0.374492   0.0886329 
H  4.68167    1.54636    4.80414   0.134183     0.184217   0.0909767 
H  3.4931     1.90872    2.6847   -0.0899903   -0.101208  -0.0701461 
H  0.215539  -2.13641   -0.85512   0.0614376   -0.222084   0.0227686 
H -1.0869    -1.78532   -2.84821   0.0532005   -0.0539029 -0.0464188 
36
Energy=-233.14742259 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85477   -1.25182   -1.12659  -0.249168    0.139659   0.207158   
N  6.0675    -0.403175  -0.252292  0.406934   -0.0989847  0.00173367 
C  6.75621    0.169579   0.868437  0.310326    0.431673  -0.0719379  
C  4.70848   -0.399819  -0.280171 -0.64294    -0.0795235 -0.0960233  
C  3.98898   -1.39465   -0.960229  0.0976435   0.458054   0.021127   
C  2.62698   -1.37309   -1.04435  -1.01132    -0.032862   0.195798   
C  1.86507   -0.376423  -0.418257 -0.273949    0.12527    1.41044    
C  0.416724  -0.402137  -0.190449 -0.147859    0.369455  -1.16755    
C -0.372233   0.55788    0.333721  1.62656     0.172322  -0.694261   
C -1.80702    0.70073    0.221612 -1.41793    -0.972873   0.53469    
C -2.5393     1.36073   -0.775424  1.02133    -0.158872   0.17177    
C -3.91044    1.41591   -0.746386 -0.191297   -0.0838427  0.39649    
C -4.59592    0.809054   0.287908  0.866562   -0.314984   0.616533   
N -6.01486    0.856233   0.308907 -0.764862   -0.364296   0.0987747  
O -6.59953   -0.194843   0.144029  0.048061   -0.0656212  0.0625289  
O -6.55838    1.91881    0.493848  0.0391366   0.343619  -0.0754301  
C -3.90237    0.13171    1.30616  -0.44351     0.375379  -0.706886   
C -2.52968    0.0630765  1.24896  -0.153367    0.27497   -0.116656   
C  2.57498    0.611154   0.265871  0.468946   -0.0966797  0.0356338  
C  3.94543    0.599404   0.351404  0.143434    0.0931704 -0.225852   
H  6.16764   -1.78573   -1.77192   0.343333    0.0924565 -0.313468   
H  7.37797   -1.99149   -0.530064  0.344053   -0.195903   0.109277   
H  7.58622   -0.699388  -1.74592  -0.368755    0.0181975  0.417381   
H  6.06598    0.636827   1.57149   0.156011   -0.253557  -0.088127   
H  7.37706   -0.551694   1.39619  -0.102438   -0.395194   0.103219   
H  7.44155    0.929606   0.511618  0.253572    0.441838  -0.0879136  
H  4.52131   -2.20232   -1.41063  -0.0848044  -0.377266  -0.214476   
H  2.12969   -2.17949   -1.56454  -0.102972   -0.0219715 -0.000862008
H -0.0483893 -1.22963   -0.69373  -0.416241   -0.256144  -0.170806   
H  0.0813086  1.38041    0.876267  0.0524591   0.110337  -0.118493   
H -2.04101    1.83909   -1.60142   0.269097    0.0194535 -0.01042    
H -4.46317    1.92542   -1.50519  -0.127148    0.195333  -0.333666   
H -4.4564    -0.300263   2.11571  -0.107889   -0.205705   0.144856   
H -2.00756   -0.477136   2.02695   0.07334     0.094637  -0.092236   
H  2.02675    1.3846     0.771421  0.0843092   0.143013   0.0792258  
H  4.43044    1.3966     0.890377  0.00133524  0.0754434 -0.021568   
36
Energy=-233.305118563 Properties=species:S:1:pos:R:3:forces:R:3
C  2.1209     3.46798     4.50008    0.218683  -0.0633516  -0.267782  
N  2.32544    2.04311     4.32154    0.0798362  0.835568    0.0880881 
C  3.26467    1.42077     5.20988    0.0366231 -0.508971    0.0350644 
C  1.90934    1.40956     3.19318   -0.200007  -0.351939   -0.51408   
C  1.50191    2.12899     2.05905   -0.0626508 -0.19198     0.389609  
C  1.02869    1.50811     0.939598   0.220319  -0.306386   -0.489869  
C  0.962686   0.110895    0.843297   0.635481   1.07852    -0.079986  
C  0.58166   -0.511345   -0.407404  -0.311618  -0.792662   -0.837859  
C  1.05385   -0.338609   -1.65882    1.10426    1.3071     -0.0519358 
C  0.774584  -0.984801   -2.9273    -1.35959   -1.08576     0.677368  
C  1.01169   -0.503395   -4.22265    0.349257   0.355382    0.786521  
C  0.560813  -1.17075    -5.33408   -0.168036  -0.21074     0.157041  
C -0.146227  -2.3477     -5.18311   -0.125877  -0.0901977   0.914169  
N -0.599588  -3.04284    -6.3352    -0.107225  -0.609555   -0.242767  
O -0.208445  -4.18369    -6.47394   -0.0124534 -0.141716    0.0845391 
O -1.34317   -2.47753    -7.10083   -0.0871446  0.370093   -0.21339   
C -0.402438  -2.86974    -3.90308    0.365688   0.252818   -0.608606  
C  0.0784838 -2.20282    -2.80026   -0.259416  -0.185696   -0.47995   
C  1.37378   -0.609758    1.96534   -0.200786  -0.0457398  -0.411126  
C  1.84679    0.00725098  3.09721   -0.010303   0.274083    0.246559  
H  3.00508    3.86558     4.98363    0.176183   0.339172   -0.0373322 
H  1.28209    3.64632     5.16437   -0.342738   0.0582217   0.0863809 
H  1.95133    4.00343     3.54704    0.166719  -0.248194    0.762902  
H  3.81728    2.14232     5.81237   -0.220864   0.00375781 -0.0831233 
H  2.78047    0.698519    5.86419   -0.195394   0.0345056   0.357353  
H  3.97841    0.847382    4.62983    0.392339  -0.121809   -0.215752  
H  1.58065    3.1931      2.06495   -0.143853   0.307485   -0.232572  
H  0.750219   2.1169      0.0910712 -0.0589272 -0.0773552  -0.0506775 
H -0.193203  -1.2383     -0.247741  -0.260551  -0.527429   -0.0981496 
H  1.8102     0.417171   -1.84143    0.167958   0.350651    0.511263  
H  1.56535    0.406422   -4.38099    0.0542923  0.195962    0.182385  
H  0.738806  -0.796318   -6.31847    0.113305   0.199342   -0.331157  
H -0.983549  -3.76585    -3.81247   -0.0408721 -0.267584    0.0290255 
H -0.107604  -2.62362    -1.82148    0.0348688  0.111964   -0.119844  
H  1.3521    -1.68323     1.92596   -0.0122054 -0.26135     0.00999507
H  2.14175   -0.609775    3.93       0.0647025  0.0137931   0.0476972 
36
Energy=-233.309053711 Properties=species:S:1:pos:R:3:forces:R:3
C  4.38429   1.60448   4.6063    -0.12399    0.00554157  -0.281504  
N  4.41778   1.90237   3.18704    0.401677   0.437586     0.50088   
C  5.05903   3.13182   2.81852    0.463165   0.12693     -0.158134  
C  3.61925   1.26196   2.29263   -0.47487   -0.396964    -0.41607   
C  2.54413   0.463818  2.71326    0.597292   0.162592     0.104508  
C  1.7688   -0.229895  1.82996   -0.415883  -0.139137    -0.643788  
C  1.97656  -0.150395  0.445633  -0.267699   1.23974      1.01025   
C  1.00517  -0.732841 -0.466779  -0.744385  -0.567757    -1.10561   
C -0.135772 -0.262039 -1.01033    0.841086   0.466647     1.50228   
C -1.0246   -0.895495 -1.95297   -0.221666  -0.73678     -0.844383  
C -1.40016  -2.24338  -1.8631     0.394172   0.324821     0.273731  
C -2.17125  -2.84326  -2.82719   -0.091894   0.155196    -0.303202  
C -2.59284  -2.10873  -3.91836    0.53548    0.933668     0.20347   
N -3.40123  -2.72776  -4.90799   -0.669682  -0.0402551   -0.544691  
O -4.55748  -2.36411  -4.97587    0.0134203  0.103466     0.0137929 
O -2.90475  -3.56404  -5.62411    0.234778  -0.254754     0.0120125 
C -2.24409  -0.752779 -4.04653   -0.268974  -0.823197     0.272211  
C -1.49262  -0.15927  -3.05895    0.148583  -0.0758023    0.266928  
C  3.03954   0.647932  0.0213028 -0.495079  -0.185168    -0.101613  
C  3.82728   1.34546   0.903629   0.26927   -0.0470886    0.422379  
H  4.29192   0.531174  4.72101    0.183195  -0.24229      0.135588  
H  3.49825   2.05304   5.04268   -0.209128   0.264463     0.447119  
H  5.27857   1.95675   5.15396   -0.376252  -0.11907     -0.608853  
H  4.62508   3.56334   1.91603   -0.0980061 -0.000978702  0.16056   
H  5.04413   3.87155   3.61651   -0.36438    0.00897634   0.139732  
H  6.1082    2.93661   2.62934    0.533205   0.0180459   -0.250815  
H  2.31441   0.411119  3.75394   -0.109962  -0.113982     0.400112  
H  0.942394 -0.810549  2.21473   -0.0483951 -0.0381003   -0.0796942 
H  1.35996  -1.69861  -0.77627   -0.134263  -0.597398    -0.474044  
H -0.525547  0.69509  -0.680792   0.32967    0.267182    -0.0307664 
H -1.09728  -2.84633  -1.024      0.178673   0.101098     0.157071  
H -2.44933  -3.87216  -2.75698   -0.0890575 -0.39263      0.10319   
H -2.55463  -0.215157 -4.92028   -0.124687   0.1878      -0.122612  
H -1.2466    0.889234 -3.15807    0.105099  -0.0714218    0.0783878 
H  3.22256   0.74648  -1.03281    0.04011    0.0269963   -0.246148  
H  4.63564   1.93831   0.508218   0.0593777  0.0120277    0.00773018
36
Energy=-233.10629564 Properties=species:S:1:pos:R:3:forces:R:3
C  6.94761   -0.911481   0.125364  -0.265102    0.269233    -0.0272214 
N  5.91964   -0.973113  -0.896255   0.40927    -0.0418096    0.530288  
C  6.35166   -0.833854  -2.25739    0.0962271  -0.395183    -0.282472  
C  4.60469   -0.832058  -0.582009  -0.783487    0.0521056    0.143603  
C  4.20048   -0.364828   0.67821    0.270691   -0.340122    -0.32618   
C  2.88447   -0.271471   1.02748   -0.720885    0.0756366   -0.0589148 
C  1.85819   -0.597596   0.129577   1.18102     1.19295     -0.215425  
C  0.475595  -0.270203   0.449597  -1.52554     0.110382    -0.15323   
C -0.321398   0.767561   0.122966   1.95028    -1.02879     -0.927027  
C -1.75169    0.892187   0.297991  -1.18005    -0.0303362    1.32426   
C -2.77249    0.51837   -0.587527   1.02173    -0.0280302   -0.0308306 
C -4.09739    0.704502  -0.281085  -0.0926497   0.295626     0.297492  
C -4.44439    1.2745     0.928301   0.974963    0.103057     0.591296  
N -5.81435    1.44712    1.2591    -0.674028    0.383651    -0.118826  
O -6.47327    2.15203    0.522412  -0.0191069  -0.054422    -0.153256  
O -6.24612    0.893982   2.2421     0.0960541  -0.117674     0.324446  
C -3.45378    1.6596     1.84864   -0.582793   -0.343692    -0.563193  
C -2.13144    1.44264    1.53777   -0.176489    0.0883786   -0.251229  
C  2.2543    -1.05551   -1.12769   -0.377311    0.349104     0.2661    
C  3.57616   -1.1568    -1.48547    0.459066   -0.168654     0.130454  
H  7.42852    0.0554189  0.0387761  0.343841    0.421268     0.328248  
H  7.70438   -1.66605   -0.0607063  0.0369546  -0.297509    -0.0400973 
H  6.55406   -1.03532    1.15179    0.213517   -0.0996619   -0.769314  
H  5.79196   -0.0646448 -2.79037   -0.00272984  0.116472     0.0818256 
H  7.41725   -0.629829  -2.34176   -0.0084583   0.226016     0.284122  
H  6.20005   -1.7776    -2.76829   -0.119559   -0.355693    -0.402595  
H  4.94372   -0.0564573  1.37898    0.139415    0.159192     0.344802  
H  2.63686    0.115681   2.00572   -0.0968791   0.0121807    0.00469181
H  0.0468226 -1.09701    0.98524   -0.673432   -0.270899     0.286809  
H  0.105361   1.62539   -0.385588   0.203808   -0.0365952   -0.157906  
H -2.54184    0.0643165 -1.53622    0.249842   -0.0247902   -0.0849822 
H -4.87094    0.423642  -0.961988  -0.233067   -0.148974    -0.293824  
H -3.74871    2.13173    2.76463   -0.0455388   0.00437039   0.269674  
H -1.37868    1.72479    2.26127    0.0400156  -0.0257287   -0.146446  
H  1.49752   -1.30191   -1.84945   -0.180119   -0.0507912   -0.167526  
H  3.81197   -1.52398   -2.47078    0.0705266  -0.000271245 -0.0376158 
36
Energy=-233.751990016 Properties=species:S:1:pos:R:3:forces:R:3
C  3.36082   -4.12606  -3.21824   -0.379252    0.213788   -0.0790454
N  2.3483    -4.20292  -2.18255    0.335117   -0.214823   -0.781651 
C  1.56544   -5.40466  -2.14058   -0.0704538  -0.348167    0.454036 
C  1.92615   -3.0901   -1.52593   -0.204279    0.40932     0.31595  
C  2.25873   -1.80398  -1.97885    0.0975945  -0.293914    0.139087 
C  1.88982   -0.679467 -1.29916   -0.225795    0.54249     0.277649 
C  1.11916   -0.744082 -0.129654   0.109875   -0.063177    0.115042 
C  0.65217    0.394356  0.626251   0.172225    1.00038    -0.29039  
C  1.21787    1.61814   0.592048   1.32373     0.592971   -0.657022 
C  0.87631    2.89222   1.19478   -1.43479    -0.667526    0.720762 
C  1.7485     3.89696   1.63718    0.238436   -0.496417   -0.450881 
C  1.29559    4.99175   2.33017   -0.112782   -0.181255   -0.103008 
C -0.0525154  5.1159    2.60426   -0.717363   -0.51062    -0.258577 
N -0.529855   6.25619   3.30273    0.33061    -0.0489327   0.211828 
O  0.25426    6.82245   4.03642    0.204717    0.234066    0.149414 
O -1.67562    6.59818   3.13261   -0.567635    0.0614999  -0.0799112
C -0.9636     4.13487   2.17513    0.518122    0.339967   -0.0705021
C -0.497479   3.0567    1.45921   -0.213331    0.348414    0.425733 
C  0.779081  -2.0202    0.321118  -0.17632    -0.0887004  -0.262221 
C  1.15013   -3.15678  -0.35421    0.104039   -0.19768    -0.0930295
H  3.43943   -5.10418  -3.67733    0.0413286  -0.0102929  -0.197006 
H  4.32645   -3.8965   -2.78059    0.194854    0.239898    0.0999688
H  3.12435   -3.37403  -3.99432    0.0870223  -0.376286    0.190745 
H  0.506421  -5.21482  -2.31792   -0.0874828   0.050755   -0.0958619
H  1.9194    -6.16053  -2.83886   -0.00375973  0.239235   -0.170371 
H  1.66911   -5.85171  -1.15872   -0.131747   -0.244304    0.417869 
H  2.80154   -1.70071  -2.89168    0.263609    0.138987   -0.261772 
H  2.15853    0.283155 -1.71064   -0.0282105   0.0264902   0.0388379
H -0.227295   0.252835  1.22698   -0.136483   -0.202472    0.253783 
H  2.12682    1.7672    0.019146   0.246816   -0.504834   -0.148121 
H  2.80475    3.83925   1.43624    0.139619   -0.228235   -0.0739188
H  1.96518    5.75122   2.67037    0.271285    0.268096    0.0931432
H -1.99929    4.23776   2.43144   -0.250579    0.0952683  -0.0236305
H -1.20963    2.31805   1.11722    0.150372    0.00752153  0.0191119
H  0.176701  -2.11168   1.20606   -0.0779756  -0.0580126   0.220291 
H  0.859042  -4.11101   0.0531944 -0.0111315  -0.0734969  -0.0463299
36
Energy=-233.531004344 Properties=species:S:1:pos:R:3:forces:R:3
C  4.17903   -1.13247   -4.83358  -0.360004   -0.0502619   0.118947  
N  3.71124   -1.93455   -3.7191    0.399103    0.262049   -0.213024  
C  3.85348   -3.35563   -3.85764   0.156461   -0.136639    0.362025  
C  2.90076   -1.40756   -2.76351  -0.469185    0.204416    0.571838  
C  2.27318   -0.164864  -2.9415    0.352438   -0.428725    0.0840611 
C  1.50234    0.402541  -1.96865  -0.905866    0.20056     0.939818  
C  1.25846   -0.245354  -0.749381  0.468732   -0.998727   -0.345768  
C  0.358644   0.11616    0.338056  0.097568    1.81649     0.418629  
C  0.769127   0.740171   1.46098   0.0430601  -0.401954   -0.652506  
C -0.0701443  1.32626    2.47531  -0.27167    -0.261881    0.706774  
C -1.40961    1.69118    2.2789    0.194146   -0.200107   -0.282296  
C -2.15852    2.25404    3.28202   0.181842    0.0454689   0.00122202
C -1.58683    2.47115    4.52055   0.895535   -0.276467    0.256481  
N -2.36252    3.03372    5.5683   -0.229848    0.303485   -0.150348  
O -3.2624     3.78288    5.24774  -0.243129    0.0824011  -0.0545205 
O -2.0898     2.74166    6.70804   0.234878   -0.121435    0.427267  
C -0.248412   2.11577    4.76342  -0.619288    0.0158458  -0.318666  
C  0.481127   1.52882    3.75568  -0.0330381   0.26124    -0.0742836 
C  1.87383   -1.4849    -0.570007  0.0506442   0.0329901  -0.289873  
C  2.65461   -2.06065   -1.54185   0.289319    0.0979069  -0.246726  
H  3.65154   -1.47149   -5.71703  -0.172229    0.143265   -0.557249  
H  5.23624   -1.3075    -5.00199   0.274662   -0.0247443   0.115959  
H  4.00641   -0.0484668 -4.69612   0.262422   -0.787452    0.0306304 
H  3.36043   -3.74466   -4.74903  -0.0173228   0.0886346  -0.213248  
H  4.8972    -3.66363   -3.85795   0.269315    0.103809   -0.251491  
H  3.414     -3.83602   -2.99118  -0.185082   -0.129962   -0.0952448 
H  2.38748    0.344397  -3.87218  -0.0934765   0.310075   -0.222764  
H  1.0288     1.35207   -2.17434  -0.038897    0.0552259   0.0916894 
H -0.696827   0.0159047  0.164008 -0.302252   -0.0872379  -0.148431  
H  1.83114    0.816644   1.66807  -0.0167271   0.00110573 -0.160538  
H -1.89227    1.53076    1.32986   0.119931   -0.0300702  -0.175452  
H -3.17677    2.53596    3.12519  -0.388937    0.0783077  -0.0727872 
H  0.18114    2.32727    5.72241   0.0601144  -0.0582801   0.249287  
H  1.50374    1.24164    3.95941  -0.0303836   0.0179116  -0.127916  
H  1.6999    -2.02006    0.345259  0.00097095 -0.115965    0.19332   
H  3.10506   -3.01747   -1.33484   0.0261926  -0.0112792   0.085185  
36
Energy=-233.582879557 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0681263  4.57587  -3.23892   -0.0267841  -0.0964765  0.2493    
N -0.938353   3.54849  -2.69927   -0.459532    0.511009  -0.814019  
C -2.33635    3.87021  -2.68067   -0.40812    -0.140411   0.143545  
C -0.460965   2.5008   -1.97665    0.128331   -0.402799   0.261825  
C  0.859061   2.48271  -1.50016   -0.230837    0.0678131 -0.278749  
C  1.36912    1.41376  -0.822089   0.0524155  -0.332181   0.414506  
C  0.588145   0.287789 -0.525252   0.375808    0.268538  -0.249768  
C  1.08776   -0.831641  0.236512   0.7777     -0.220826   0.400777  
C  2.29258   -0.927029  0.834963  -0.810363    1.3399    -0.105392  
C  2.78648   -1.96501   1.71355    0.145939   -1.58739   -0.0690823 
C  2.77474   -2.00375   3.11508   -0.251557    0.643312  -0.569464  
C  3.29465   -3.06591   3.8118     0.181588   -0.0672083 -0.215894  
C  3.84642   -4.12887   3.12362    0.0163166   0.158486  -0.783326  
N  4.36872   -5.23251   3.84838    0.0913607  -0.442117  -0.292381  
O  4.27646   -6.32243   3.32176    0.0557746  -0.213525  -0.0939543 
O  4.87373   -5.03563   4.92768    0.0390385   0.205756   0.415241  
C  3.87469   -4.13441   1.71799   -0.124811    0.0524116  0.758693  
C  3.32626   -3.07448   1.03385    0.146898   -0.0628946  0.264321  
C -0.727549   0.303631 -0.99003    0.099538    0.0473933  0.142962  
C -1.24712    1.37308  -1.67698    0.060285    0.147829  -0.117604  
H  0.62418    4.10495  -3.92639    0.203101   -0.0171526 -0.326505  
H  0.518473   5.00475  -2.43353    0.130011    0.48378    0.126232  
H -0.613562   5.38337  -3.76257    0.123102   -0.648602   0.382088  
H -2.62918    4.50023  -3.52111    0.152818   -0.178109  -0.0386304 
H -2.95337    2.97391  -2.66819    0.00623319  0.0285544 -0.298579  
H -2.57725    4.39579  -1.76394   -0.176486    0.425602   0.385779  
H  1.47804    3.33757  -1.65719    0.332255    0.240879  -0.106575  
H  2.3869     1.46914  -0.462617  -0.0160898  -0.0151653 -0.0564615 
H  0.403063  -1.65447   0.328731  -0.226806   -0.229182   0.184035  
H  3.00799   -0.119808  0.7201    -0.0713271   0.144282   0.0207439 
H  2.34669   -1.1976    3.68629   -0.0922032   0.229557  -0.120041  
H  3.2888    -3.08753   4.87969   -0.0470267   0.0146636  0.399082  
H  4.34017   -4.9551    1.20934    0.0169705  -0.240646  -0.110618  
H  3.33589   -3.09819  -0.0473743 -0.0255497   0.139862   0.0731343 
H -1.36285   -0.53453  -0.770395  -0.15413    -0.203693  -0.00865598
H -2.26955    1.31659  -2.01268   -0.0138616  -0.0512558  0.0334373 
36
Energy=-232.953579286 Properties=species:S:1:pos:R:3:forces:R:3
C  2.65737  -1.18726    3.97452  -0.70189   -0.273565    0.631749 
N  1.91423   0.0441292  3.83911   1.01285   -0.793582    2.6823   
C  2.48403   1.24056    4.36023  -0.134325   0.620818    0.43419  
C  0.932986  0.0538005  2.88648  -1.05281    0.749816   -2.16752  
C  1.29304   0.181103   1.49897  -0.911429  -0.162685    2.10961  
C  0.28934   0.217477   0.583022  0.717983   0.1343     -1.35385  
C -1.06098   0.216985   0.89975  -0.223045  -0.184359   -0.437195 
C -2.08896   0.219831  -0.119525 -0.0460795 -0.0174036  -0.272765 
C -1.95581   0.286133  -1.46304  -0.193084   0.141471    0.242174 
C -3.00059   0.219009  -2.46665   0.12229   -0.436808   -0.129946 
C -4.32896  -0.148008  -2.22314   0.393756   0.637318    0.529571 
C -5.24879  -0.24411   -3.23001   0.257986   0.00111356 -0.0236224
C -4.85147  -0.061342  -4.54805   0.377677  -0.148895    0.267245 
N -5.81123  -0.188784  -5.57614   0.625421   0.116895   -1.24077  
O -6.97867  -0.152753  -5.31747  -1.32002   -0.0312261   0.898361 
O -5.41126  -0.291472  -6.72137   0.510204  -0.0729922  -0.187643 
C -3.51461   0.184538  -4.84532   0.109541   0.059869   -0.237137 
C -2.62615   0.351093  -3.80324   1.01469    0.017917   -0.839254 
C -1.42053   0.0980492  2.23885  -0.29852    0.124154    0.599715 
C -0.444558  0.0133031  3.22261   1.26943   -0.142061   -1.61887  
H  1.92668  -1.98979    4.16568   0.270931   0.00439612  0.468667 
H  3.48125  -1.19951    4.71736  -0.817216   0.325379   -0.417213 
H  3.01287  -1.3846     3.0164    1.41737   -0.84528    -1.72487  
H  1.64808   1.8352     4.68829  -0.330279   0.733517    0.147523 
H  3.15719   1.17054    5.23775  -0.440732  -0.740602   -0.502327 
H  3.03337   1.78615    3.60802   0.37428    0.464457   -0.505126 
H  2.30644   0.262793   1.17329   0.400658  -0.0971011   0.143986 
H  0.648908  0.25981   -0.449081 -0.582565   0.0694186   0.115126 
H -3.06178   0.115693   0.331263 -0.372939   0.0306318  -0.198549 
H -0.994405  0.408942  -1.93928   0.249442   0.0250819   0.340534 
H -4.56996  -0.235077  -1.18573  -0.541518  -0.323109    0.254737 
H -6.2579   -0.518449  -3.05318  -0.67302   -0.0770125   0.251584 
H -3.20084   0.217662  -5.8913   -0.109988   0.132548    0.430918 
H -1.56384   0.53343   -4.0571   -0.733371  -0.0277008   0.214955 
H -2.48876   0.104562   2.52795   0.747614  -0.115261   -0.199345 
H -0.687478 -0.23561    4.20725  -0.389293   0.100542    1.29306  
36
Energy=-231.113730066 Properties=species:S:1:pos:R:3:forces:R:3
C  0.515969   0.859528  -5.20465   0.38076    0.765782    0.773746  
N  1.35804    0.25697   -4.19385  -1.08344   -1.17518    -1.62316   
C  2.76843    0.139645  -4.3554    0.360226   0.0301858   0.346787  
C  0.747505   0.148599  -2.97486  -0.330325   0.287424    2.86842   
C  0.648674   1.30642   -2.12591   0.255728  -2.10358    -1.28775   
C  0.0624412  1.1537    -0.909075  0.134657   1.20956     0.334536  
C -0.378661  -0.0580046 -0.398291 -0.699202   1.24959    -0.619523  
C -1.01966    0.0941984  0.915198 -1.30772   -1.64478     1.25608   
C -2.32813    0.240231   1.22141  -2.43353   -0.528427   -1.3332    
C -3.32468   -0.131807   2.30887   3.80796    1.04155     1.64667   
C -4.5514     0.429042   2.68195   0.628478  -0.416732   -1.62017   
C -5.06622    0.271412   3.9386    0.271721  -0.381026    0.326958  
C -4.32464   -0.386397   4.91115   0.767455   0.146326   -0.788927  
N -4.83716   -0.52632    6.21994  -1.19674   -0.999341    0.921448  
O -4.81205    0.398557   6.97828   0.423359   1.27666     0.356307  
O -5.35781   -1.58567    6.51791   0.314028  -0.275833   -0.496706  
C -3.04729   -0.85301    4.61677  -0.113431  -0.489593    0.31408   
C -2.5876    -0.746161   3.3205    0.819387  -0.793398    1.07938   
C -0.284446  -1.18494   -1.20931  -0.241629  -0.505391    0.581392  
C  0.265309  -1.09056   -2.48067   0.0458368  2.24304     0.436299  
H  0.422261   1.9253    -4.94031  -0.72315    0.0407926  -0.0821857 
H -0.46932    0.410312  -5.44578   0.695379   0.00110942  0.580865  
H  1.14438    0.853572  -6.03433   0.551395  -0.0917754  -2.02876   
H  3.17911    0.525808  -3.43765   0.682679   0.306316    0.426856  
H  3.23247   -0.857915  -4.48816  -0.753317  -0.119596   -0.05749   
H  3.11788    0.741329  -5.1807    0.0388936  0.303773   -0.237495  
H  1.02965    2.26218   -2.41072   0.118463   0.218364   -0.37768   
H -0.0221606  2.09038   -0.350696 -0.185513  -0.510743    0.310221  
H -0.303913  -0.169347   1.6759    0.0367887 -0.0632601   0.619837  
H -3.06286    0.521752   0.481754  0.643173   0.324847   -1.46247   
H -5.08089    0.886385   1.87425  -0.530286   0.55902    -0.00735629
H -5.99652    0.690524   4.22799  -0.681935   0.25674    -0.0483096 
H -2.43623   -1.2702     5.42063  -0.204557   0.0421807  -0.371656  
H -1.56425   -1.11072    3.1059   -0.844565   0.237861    0.158017  
H -0.617533  -2.16965   -0.829675  0.0978493  0.707698   -0.274427  
H  0.199582  -1.8811    -3.15979   0.255118  -1.15016    -0.620627  
36
Energy=-231.863414297 Properties=species:S:1:pos:R:3:forces:R:3
C  0.382454  -5.00692  -2.21812    0.121598   0.905031   0.496039   
N -0.261158  -4.67694  -0.965828  -0.730691  -0.312361  -0.902862   
C -0.242576  -5.54441   0.164572   0.649257  -0.418135   0.0962235  
C -0.568514  -3.35224  -0.820396  -0.198537   2.73037    1.07109    
C  0.464497  -2.42117  -0.450242  -2.05939   -1.47194   -0.394101   
C  0.115577  -1.11781  -0.285311   0.924361   1.21676    0.429792   
C -1.18217   -0.636634 -0.374828  -0.759008  -0.398439  -1.29615    
C -1.48896    0.795426 -0.463638   0.0661995  1.00402    2.23112    
C -1.7527     1.49476   0.662659   2.42526   -0.170399  -0.945975   
C -1.69561    2.96767   0.811925  -2.03403    0.388932   0.102714   
C -0.718362   3.92723   1.0997     0.0419258 -1.73034   -0.81647    
C -1.0284     5.24875   1.26261   -0.578188   0.188357  -0.0381372  
C -2.35585    5.65548   1.23187   -0.241673  -0.991759   0.0701467  
N -2.69269    7.01475   1.41788    0.851972   1.43312   -0.499288   
O -3.37336    7.35497   2.34094   -1.01767   -0.361621   0.980127   
O -2.2061     7.82269   0.648104   0.249413  -0.316217  -0.388274   
C -3.36919    4.71576   1.07036   -0.267167   0.347958   0.0904467  
C -3.02024    3.40247   0.832573  -1.2686     0.196988   0.175648   
C -2.18966   -1.52909  -0.728516  -0.46754   -0.367297   0.0792229  
C -1.89484   -2.86702  -0.953327   2.01025    0.585784   0.283689   
H  1.04438   -4.16615  -2.48167   -0.401297  -0.0326277 -0.431643   
H -0.24477   -5.31827  -3.07858   -0.0102513  0.336442   0.634924   
H  1.03274   -5.76788  -1.93283    1.23678   -1.81863   -0.256072   
H  0.487193  -6.28786  -0.108857   0.229538  -0.808336   0.247806   
H  0.0886826 -5.15519   1.14786   -0.0844832  0.579536  -0.628617   
H -1.19147   -6.02769   0.341471  -0.574204  -0.237832   0.00162608 
H  1.47647   -2.72004  -0.288025   0.263796  -0.319828  -0.0991168  
H  0.966587  -0.469    -0.0591558 -0.540018   0.331838  -0.011638   
H -1.44869    1.28965  -1.41995    0.177185  -0.0314114 -0.076701   
H -1.8169     1.02083   1.63087    0.0230797 -0.362123  -0.0445565  
H  0.28058    3.54889   1.07026    0.603915   0.240106   0.258631   
H -0.293227   5.98233   1.47762    0.628602   0.354876   0.000923836
H -4.4098     5.03705   1.15714    0.365138  -0.156415  -0.169994   
H -3.83863    2.66522   0.719006   0.613082   0.522525  -0.0276662  
H -3.23783   -1.18113  -0.799068   0.778391  -0.188687  -0.0870226  
H -2.59919   -3.51445  -1.3719    -1.02699   -0.868241  -0.135887   
36
Energy=-232.207205503 Properties=species:S:1:pos:R:3:forces:R:3
C -5.11724   0.650396   -3.93192    0.0715729   -0.70455   -1.01326    
N -3.69726   0.602034   -4.19419   -0.574424    -0.141172  -1.43702    
C -3.16291   1.19012    -5.37685   -0.401367     0.474619  -0.46062    
C -2.89797   0.379495   -3.10698    1.82364      0.597206   2.09659    
C -2.65803   1.44758    -2.17282   -0.178385    -1.88384   -1.4188     
C -1.83412   1.19827    -1.12082   -0.221554     1.15433    0.659598   
C -1.1483    0.00834504 -0.927408  -0.667428     1.0151     0.329322   
C -0.309253 -0.0680238   0.259395   0.305323    -1.00194    0.797049   
C -0.575425  0.176896    1.56183   -0.746433    -1.87681   -1.50003    
C  0.156373 -0.387556    2.71527    0.917276     1.69588    0.584212   
C  0.158412 -1.59902     3.41594   -0.38403      0.365551  -1.7427     
C  0.929403 -1.78942     4.52877   -0.000603872  0.463084   0.13907    
C  1.67109  -0.734345    5.04377   -0.526422     0.336615  -0.355021   
N  2.43865  -0.932556    6.21257    1.25176      0.648184   0.150107   
O  2.181    -1.83858     6.95003   -0.783489    -1.19985    0.573753   
O  3.38624  -0.194365    6.41066   -0.0620742    0.493975  -0.306152   
C  1.60241   0.521648    4.44899    0.377414     0.174793   0.205608   
C  0.876351  0.662099    3.28445    0.444637     1.15882    0.541012   
C -1.36995  -1.03011    -1.8269     0.57957     -0.413611   0.00128856 
C -2.23299  -0.856382   -2.90044   -0.527541     1.93311    0.983533   
H -5.47368  -0.392054   -3.95949   -0.403358     0.147281  -0.416244   
H -5.73062   1.30912    -4.58045    0.651163    -0.448513   0.280108   
H -5.20066   0.925425   -2.93156   -0.652817     0.881466   1.8006     
H -3.98229   1.14191    -6.07423   -0.133193    -0.0430274 -0.688724   
H -2.85792   2.25529    -5.355     -0.0387434   -0.0551342  0.56635    
H -2.32105   0.648982   -5.78145    0.28099     -0.40426    0.0343841  
H -3.08701   2.41846    -2.28726   -0.352601     0.194557  -0.23103    
H -1.74875   2.04244    -0.430593   0.413469    -0.480083   0.105763   
H  0.6197   -0.527741   -0.0340772  0.450507    -0.443755   0.537155   
H -1.49057   0.653119    1.88105   -0.220984     0.0744532 -0.243      
H -0.404155 -2.37366     2.94125   -0.2468      -0.611329   0.201274   
H  0.938897 -2.70543     5.06327   -0.00223404  -0.69133    0.181351   
H  2.10503   1.36453     4.92914   -0.0832766   -0.329725  -0.276951   
H  0.821416  1.67083     2.83098    0.0886974   -0.756212   0.249917   
H -0.831526 -1.98967    -1.7083    -0.438481     0.6298    -0.000351058
H -2.53504  -1.66406    -3.48942   -0.00977629  -0.95366   -0.928152   
36
Energy=-232.512489344 Properties=species:S:1:pos:R:3:forces:R:3
C -0.467208 -4.94271   2.29012    0.197625   -0.522062    1.83139  
N -0.91967  -3.79902   3.05144   -0.415204   -1.99989     0.0153202
C -0.736947 -3.7625    4.46326   -0.0752177   0.366056    0.444243 
C -1.08871  -2.6698    2.29864    0.571113    2.72233    -0.752377 
C  0.065776 -1.93442   1.85433   -2.05226    -1.02699     0.703546 
C -0.141882 -0.800574  1.13395    1.28122     0.216425   -0.374294 
C -1.39101  -0.262321  0.862564   0.990468   -0.489398   -0.496106 
C -1.38492   0.960826  0.0690383 -1.10857     0.332604   -0.685289 
C -0.938466  1.21196  -1.18187   -0.835965   -0.366366    1.20267  
C -1.27819   2.37496  -1.98579    0.679811    0.288203   -0.595344 
C -2.47678   3.09619  -2.02816    0.644458   -0.599471    1.09175  
C -2.64714   4.16728  -2.86051    0.340307    0.120383   -0.310429 
C -1.6451    4.50996  -3.75883    0.423603   -0.878231    0.195216 
N -1.81552   5.60182  -4.63887   -0.755635    1.54176     0.27264  
O -1.8621    5.43083  -5.82196    0.363486   -0.830102   -1.15116  
O -1.98296   6.70096  -4.14294    0.0909598  -0.0861813   0.549873 
C -0.485832  3.74428  -3.83527    0.0553667   0.129802   -0.263929 
C -0.31175   2.71741  -2.93068    0.948489   -0.380587   -0.741434 
C -2.51435  -0.963252  1.29083   -0.53022     0.461571    0.0699097
C -2.37378  -2.1514    1.99513    2.1413      0.214392   -0.486632 
H -0.73624  -5.81032   2.91414    0.590316   -0.0442202  -0.158455 
H  0.591031 -4.98914   1.96041   -0.336511    0.206379    0.360324 
H -1.1161   -4.99751   1.47818   -0.757989   -0.152918   -1.83858  
H -1.06653  -2.78296   4.76644    0.00301715  0.487356    0.346411 
H -1.29951  -4.47247   5.10165   -0.099175   -0.131165   -0.844201 
H  0.30223  -3.88454   4.72873    0.673341    0.00683991  0.239264 
H  1.06348  -2.23786   2.08288    0.200614   -0.375312    0.136882 
H  0.784878 -0.333125  0.789089  -0.53564     0.349711   -0.0994874
H -1.98589   1.68507   0.593184  -0.259156    0.658486   -0.291655 
H -0.319437  0.511068 -1.722      0.0314521  -0.234476    0.248655 
H -3.18549   2.80049  -1.28507   -0.670316    0.0958756   0.0352253
H -3.55111   4.72083  -2.89611   -0.617632    0.33156     0.191121 
H  0.242964  3.96144  -4.61969   -0.169395   -0.0633953   0.417588 
H  0.61033   2.10985  -3.01333   -0.605679    0.479784    0.161589 
H -3.52612  -0.557402  1.10018    0.700548   -0.323299    0.0152627
H -3.19369  -2.76988   2.18408   -1.10293    -0.505451    0.56049  
36
Energy=-231.523463597 Properties=species:S:1:pos:R:3:forces:R:3
C -4.1917     3.82613   -2.85368   -0.897916    0.399835   0.644313 
N -4.71867    2.61648   -2.26519   -1.41063     0.883528  -0.170512 
C -5.96309    2.08432   -2.71033   -0.366922    0.244504  -0.622017 
C -3.81136    1.81916   -1.62373    1.757      -2.21707    0.42129  
C -2.90924    1.0073    -2.39711   -1.51782     1.15518    1.47461  
C -2.04197    0.204843  -1.7251     0.495266   -0.525726  -1.05061  
C -2.01839    0.0577009 -0.346162   0.920733    0.798177  -0.734348 
C -0.91424   -0.81784    0.0835436  0.925454   -0.317995   2.51595  
C  0.258407  -0.472776   0.660603   0.422265    1.43165   -0.035754 
C  1.36918   -1.00885    1.51915   -1.74385    -3.18385   -0.752997 
C  2.60128   -1.45702    1.02962   -0.560165    1.20902   -0.146063 
C  3.39704   -2.30829    1.74459   -0.0417864   0.157361   0.525325 
C  2.94724   -2.82219    2.95376   -0.48593     0.585795  -0.445494 
N  3.78122   -3.70711    3.67209   -0.39708    -1.65494    0.685525 
O  4.84003   -3.3442     4.09438    1.01087     0.98779   -0.0629649
O  3.36225   -4.83227    3.87351   -0.499902   -0.0500452 -0.18067  
C  1.67644   -2.49871    3.41899    0.277511   -0.0538171  0.451941 
C  0.929219  -1.57854    2.7133    -1.01102    -0.116565   0.770572 
C -2.88912    0.83522    0.411404   0.201261   -0.343366   0.657795 
C -3.77226    1.70772   -0.210116   1.01277    -0.547932  -1.95024  
H -4.07259    4.54966   -2.03098   -0.351129    0.356984  -0.282908 
H -4.75601    4.26277   -3.70317    0.180076   -0.494295   0.702834 
H -3.21725    3.58942   -3.13246    1.86974    -0.0822069 -1.08717  
H -6.52323    2.95799   -2.9984    -0.666867    0.248173  -0.0650205
H -5.97409    1.42207   -3.59882    0.55133    -0.0424136  0.069102 
H -6.50317    1.55542   -1.93972    0.00493629 -0.103407   0.471878 
H -2.9109     1.0036    -3.46468   -0.138861    0.278292  -0.346371 
H -1.35623   -0.335816  -2.38371    0.0479823  -0.153777   0.60188  
H -1.26238   -1.8368     0.114333   0.308343   -0.530971   0.06965  
H  0.638885   0.537353   0.62814   -0.961385    1.0817    -0.638999 
H  2.89782   -0.991562   0.114573   0.416923   -0.271141  -0.544848 
H  4.33336   -2.64983    1.38194    0.645434   -0.0227327 -0.342112 
H  1.29672   -2.99565    4.3148     0.118407    0.321266  -0.28904  
H -0.0848043 -1.34185    3.09003    0.705915   -0.116002  -0.334042 
H -2.90396    0.73568    1.51349    0.124523    0.145433  -0.749852 
H -4.31617    2.41048    0.338305  -0.945485    0.543557   0.769364 
36
Energy=-232.541961978 Properties=species:S:1:pos:R:3:forces:R:3
C -2.84255   -2.51138   -4.761      0.427325    0.318037   -1.0004    
N -2.81735   -1.09041   -4.50074   -0.348126   -1.19628    -2.29182   
C -3.73627   -0.256255  -5.1989    -0.0439861   0.657786   -0.49141   
C -2.23247   -0.711296  -3.32404   -0.0183405   1.05654     2.38764   
C -2.9441    -0.895571  -2.08685    1.38361     0.505037   -1.78331   
C -2.34376   -0.479099  -0.94062   -0.956556   -0.291999    1.14411   
C -1.12481    0.180615  -0.88945    0.190127   -0.182182    0.362082  
C -0.496994   0.562869   0.357858  -0.02965     0.315295    1.02711   
C -1.0206     0.53899    1.60383   -0.946407    0.216666    0.034201  
C -0.533375   0.899057   2.93525    1.89771    -0.464098   -0.399667  
C  0.394432   1.9325     3.1077    -0.746251    0.0133759  -0.363951  
C  1.0179     2.15229    4.30439   -0.138731   -0.10605     0.387457  
C  0.80278    1.28223    5.36515   -0.400265   -0.615404   -0.572231  
N  1.45407    1.48613    6.60207    0.446207    1.46531     0.652532  
O  2.16325    0.642173   7.06674    0.362164   -1.45811     0.115521  
O  1.3201     2.57396    7.13193   -0.383192    0.294437   -0.29109   
C -0.0177617  0.170786   5.19959    0.00238392  0.00470097  0.208193  
C -0.691444   0.0192634  4.00534   -0.755738   -1.12146    -0.00215364
C -0.429691   0.367548  -2.08045    0.330553    0.256131   -0.473431  
C -0.966697  -0.0722495 -3.28282   -1.46208    -0.842127    1.19756   
H -1.88875   -2.75198   -5.25788   -0.300818   -0.291454   -0.468664  
H -3.70982   -2.9083    -5.3276     0.543457    0.572209    0.326391  
H -2.76727   -2.96183   -3.82572   -0.234508   -1.35286     1.63899   
H -3.21075    0.668824  -5.36654   -0.0153514   0.813669   -0.117184  
H -4.09145   -0.577681  -6.19822    0.614538   -0.481464    0.630792  
H -4.62444   -0.0588845 -4.618     -0.630108    0.211523    0.391985  
H -3.91954   -1.32729   -2.04365   -0.25292    -0.275049   -0.249191  
H -2.92568   -0.70508   -0.0424949  0.49844     0.33179     0.0575418 
H  0.524112   0.866099   0.197188   0.290703    0.177812    0.324894  
H -2.04618    0.25683    1.79023   -0.392189   -0.448465   -0.747725  
H  0.480017   2.58172    2.26326    0.50304     0.3995     -0.171884  
H  1.71964    2.9352     4.4439     0.3483      0.649535   -0.00838868
H -0.0899532 -0.560809   6.00778   -0.1267      0.294781   -0.336016  
H -1.33028   -0.877202   3.88523    0.365647    0.65241     0.0268373 
H  0.540982   0.899064  -2.07738   -0.625013   -0.475961    0.00133182
H -0.397044  -0.0867958 -4.1579     0.602734    0.396422   -1.14664   
36
Energy=-231.630653001 Properties=species:S:1:pos:R:3:forces:R:3
C  0.433554  5.22585   1.20309    0.0228107  0.782022   1.94307   
N  0.972557  4.06946   1.88657    0.700632   0.570364  -1.15034   
C  1.54984   4.14871   3.1867    -0.298913  -0.214461   0.751855  
C  0.513084  2.88958   1.36966   -1.16575   -2.49725    0.0647709 
C -0.825758  2.45676   1.67167    2.16765    0.427078  -0.643844  
C -1.23731   1.26436   1.16522   -1.39761    0.13419    0.385641  
C -0.430016  0.400235  0.440478  -1.01117    0.1569     0.171536  
C -1.00792  -0.843952 -0.0337171 -0.0167826 -1.06858   -1.02325   
C -2.25184  -1.14037  -0.47186   -2.45271    1.30527   -1.28301   
C -2.96486  -2.13248  -1.3785     3.2972    -1.58268    2.20959   
C -4.30007  -2.54554  -1.4504     0.53467    1.56404    0.0695227 
C -4.65621  -3.75046  -1.9893     0.367067   0.0100711 -0.0639808 
C -3.67291  -4.63994  -2.40217    0.306074   0.278245   0.412488  
N -4.04996  -5.89562  -2.92716    0.753337  -0.467476  -0.946538  
O -5.11871  -6.35984  -2.65626   -1.46213   -0.159582   0.698073  
O -3.28474  -6.45232  -3.69307    0.592539   0.188847   0.0301904 
C -2.3291   -4.3198   -2.23578    0.312949  -0.109726  -0.488341  
C -2.00271  -3.06674  -1.76001    1.17242   -1.16229   -0.634701  
C  0.867794  0.807053  0.145856   0.553874  -0.436319  -0.0571643 
C  1.33824   2.03305   0.596532  -2.06978    0.193339   0.577863  
H  0.584644  6.05509   1.91304   -0.628853   0.0920201 -0.259148  
H -0.602978  5.21008   0.808012   0.553457  -0.398167   0.55944   
H  1.12195   5.40733   0.443817   0.808454   0.592884  -2.01448   
H  0.743614  3.87393   3.8459    -0.333333  -0.0488149  1.23226   
H  2.39577   3.48978   3.46653   -0.283943   0.0399127 -0.970295  
H  1.86855   5.15408   3.41676    0.0257861  0.328063  -0.111545  
H -1.48938   3.02596   2.28432   -0.0394487  0.429556   0.141542  
H -2.28202   1.03596   1.39486    0.356946  -0.489387  -0.239769  
H -0.214275 -1.56906  -0.102676   0.07933   -0.561127  -0.380171  
H -3.06913  -0.438454 -0.39748    0.328976   1.27922    0.86258   
H -5.0008   -1.79661  -1.15044   -0.723646  -0.0362948  0.259951  
H -5.66593  -4.0692   -2.0503    -0.711213  -0.0254603 -0.0759    
H -1.57169  -5.07316  -2.46469   -0.267423   0.325283  -0.00578117
H -0.929315 -2.83261  -1.62145   -0.870573  -0.171598  -0.173803  
H  1.54232   0.138005 -0.421699  -0.505164   0.497046   0.284532  
H  2.24397   2.42492   0.255109   1.30427    0.234849  -0.132838  
36
Energy=-231.418128265 Properties=species:S:1:pos:R:3:forces:R:3
C -3.49444    -3.91461   -3.30705   -0.498978   0.438921   -1.70615  
N -2.32698    -3.1013    -3.57395   -0.300351  -0.982445    0.591714 
C -1.77955    -2.96966   -4.88221    0.271589   0.325665   -0.103656 
C -2.08176    -2.19736   -2.57736    0.512571   2.58373     1.05771  
C -2.88728    -1.00843   -2.48452    1.60932   -1.65174    -0.107182 
C -2.5948     -0.118301  -1.49973   -1.01609    0.883691   -0.370907 
C -1.52503    -0.2404    -0.62544   -1.53442   -0.0436485   1.94548  
C -1.6156      0.679468   0.543898   2.19447   -0.102128   -0.406034 
C -0.572346    0.758566   1.39978    2.54001    1.03876    -1.03213  
C -0.00372088  1.91893    2.1782    -2.76183   -0.927793    1.37188  
C  1.24903     2.47211    2.46664   -0.66905   -0.982439   -1.5536   
C  1.42271     3.38553    3.46893   -0.535      0.201506    0.269956 
C  0.354621    3.72018    4.29094   -0.449965  -0.864932   -0.475245 
N  0.526665    4.64471    5.34506    0.742916   1.63555     0.143419 
O  0.600673    4.26774    6.47799   -0.29004   -1.00279     0.97691  
O  0.666167    5.81737    5.04924   -0.144671  -0.0586773  -0.560901 
C -0.879519    3.1017     4.11663   -0.161094   0.322332    0.348186 
C -1.04279     2.24236    3.04989   -1.14896    0.488535    0.974112 
C -0.737124   -1.38446   -0.70879    0.667781  -0.167901    0.162602 
C -1.00724    -2.35441   -1.66468   -1.56697    1.36841    -0.394365 
H -4.01655    -3.97607   -4.27562   -0.621068   0.0762187   0.316815 
H -4.19034    -3.65258   -2.48377    0.813736   0.331489   -0.601008 
H -3.09169    -4.86453   -3.17009    0.176576  -2.17405     0.784578 
H -1.39389    -1.96477   -4.92089    0.223186   0.571882   -0.370492 
H -0.938669   -3.61942   -5.19656   -0.266834  -0.282441    0.678536 
H -2.54217    -3.08574   -5.63733   -0.43829    0.00945696 -0.312812 
H -3.68392    -0.799409  -3.16378   -0.267451  -0.251822   -0.289471 
H -3.28666     0.728102  -1.46425    0.438773   0.00595247  0.401783 
H -2.39793     1.41978    0.562037   0.0324546  0.0693377  -0.226932 
H  0.215195    0.0198287  1.41476   -0.0769064 -0.548794   -0.593184 
H  2.01278     2.19824    1.77125    0.731294   0.00856068  0.0437559
H  2.36808     3.81164    3.69154    0.667999   0.256573   -0.112508 
H -1.67679     3.2951     4.83815    0.214982  -0.0325906  -0.356464 
H -2.0271      1.74877    2.93292    0.725326   0.465928    0.0854313
H  0.130603   -1.50948   -0.0334072 -0.735037  -0.0501108  -0.40499  
H -0.534357   -3.28516   -1.64125    0.920025  -0.958188   -0.174841 
36
Energy=-232.463057448 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63183   1.09919   -0.693894  0.929579  -0.301673   -0.394486 
N -6.06059  -0.229161  -0.664088 -0.139359   0.351992    1.47922  
C -6.70709  -1.362     -1.23811  -0.323168  -0.0657234  -0.731467 
C -4.72571  -0.259966  -0.368156  2.75941   -0.510478   -0.115854 
C -3.76487   0.0526091 -1.39291  -1.33541   -0.609705    1.8348   
C -2.44633  -0.017912  -1.07017   0.557346   0.522525   -1.2021   
C -1.96177  -0.4443     0.157465  0.21241    0.411766   -0.673379 
C -0.526552 -0.473792   0.367106  0.363669   0.241645    0.615445 
C  0.462945  0.296324  -0.137854 -1.20016   -0.261407    1.32469  
C  1.82324   0.36626    0.390445  0.787024  -0.0613246  -1.0404   
C  2.31408   0.569283   1.68522  -1.27623   -0.74764    -0.453977 
C  3.65423   0.617199   1.95125   0.225094  -0.00161673 -0.347879 
C  4.56815   0.552004   0.907694 -0.491244   0.0952483  -0.618442 
N  5.95579   0.611152   1.1662    0.417357  -0.135935    1.4986   
O  6.69918   1.17777    0.419593  0.321894   0.533276   -1.40717  
O  6.34559   0.123369   2.21129  -0.287956  -0.326379    0.332126 
C  4.12014   0.473062  -0.407243  0.206661   0.0542536  -0.206493 
C  2.76552   0.349823  -0.637149  0.517197   0.31648    -1.21885  
C -2.88216  -0.752761   1.15463   0.0608193 -0.471022    0.472448 
C -4.24472  -0.660744   0.904745  0.760465   0.947513   -1.8163   
H -5.90173   1.76035   -1.1882   -0.0454039  0.228392    0.54441  
H -7.01323   1.54384    0.248209  0.428409  -0.543784   -0.288912 
H -7.39508   0.989041  -1.39292  -1.93865    0.370907   -0.983499 
H -7.17707  -0.956099  -2.11812  -0.740296  -0.259082   -0.764527 
H -6.10602  -2.22152   -1.59592   0.386977   0.839161    0.528604 
H -7.46486  -1.77869   -0.592038 -0.434956  -0.177954    0.422262 
H -4.05033   0.318057  -2.38677  -0.36723    0.142525   -0.218962 
H -1.78571   0.287289  -1.88672   0.272344  -0.288899    0.491236 
H -0.318629 -1.20259    1.13264   0.6277     0.00219721  0.364571 
H  0.284799  1.02109   -0.918342 -0.211455  -0.0912625  -0.0898297
H  1.5566    0.572234   2.43895  -0.0194417  0.236465    0.637676 
H  4.034     0.767437   2.93005   0.111266  -0.0177509   0.707213 
H  4.84753   0.532208  -1.22028  -0.29341   -0.17577     0.285591 
H  2.42472   0.301002  -1.6896    0.204008  -0.0871677   0.762938 
H -2.53039  -1.10592    2.14269  -0.218351   0.338852   -0.646    
H -4.94357  -0.731096   1.67749  -0.826913  -0.498625    0.916705 
36
Energy=-234.062267932 Properties=species:S:1:pos:R:3:forces:R:3
C  6.3067    1.81511   -1.79762  -0.0562838 -0.164468    0.495107  
N  5.7593    0.472871  -1.79687   0.227215   0.0168364  -0.0215767 
C  6.64591  -0.627934  -2.13715  -0.467095   0.477208   -0.279229  
C  4.51485   0.24371   -1.27917   0.271398  -0.437041    0.251921  
C  3.53369   1.23187   -1.24829   0.140555   0.732329   -0.526967  
C  2.30151   1.00648   -0.721256 -0.88806   -0.0521654   0.490999  
C  1.93981  -0.212731  -0.128248  0.71859   -0.288105   -0.357862  
C  0.657125 -0.493611   0.418099 -0.708633  -0.170633    0.409498  
C -0.364142  0.368247   0.639293  0.425224   0.145121   -0.284894  
C -1.67983   0.0396869  1.10527  -0.234707   0.132564   -0.0377469 
C -2.18813  -1.26325    1.2217    0.353237   0.0272209  -0.161206  
C -3.4588   -1.49797    1.66644  -0.373578   0.352991    0.382555  
C -4.29382  -0.420681   2.00152  -0.215166  -0.466765   -0.220759  
N -5.64091  -0.65139    2.45782   0.0300564 -0.462369   -0.0435432 
O -6.00157  -1.79733    2.68412   0.441161   0.159947   -0.133065  
O -6.37608   0.305093   2.59077   0.0617728  0.368985   -0.00522043
C -3.84782   0.881824   1.81367  -0.254579   0.136255    0.372359  
C -2.55143   1.0957     1.40287  -0.361487   0.108822    0.229739  
C  2.92349  -1.22586   -0.163087 -0.0115689  0.367446   -0.191641  
C  4.16196  -0.997312  -0.719193  0.0133273 -0.0854398   0.227622  
H  7.38403   1.76743   -1.63079  -0.0205081 -0.0484587  -0.151637  
H  5.88257   2.39264   -0.963978  0.0365009 -0.138829   -0.18329   
H  6.10067   2.35108   -2.7189    0.0219202  0.0362334  -0.26971   
H  7.35471  -0.86038   -1.34571   0.163474   0.0390159   0.108354  
H  6.02077  -1.48994   -2.32736   0.0420764 -0.266985   -0.0838174 
H  7.17823  -0.404705  -3.07064   0.0051158  0.11722     0.269749  
H  3.69982   2.19609   -1.71514   0.163832  -0.108362    0.0695958 
H  1.55684   1.79192   -0.754586  0.121423   0.00799358 -0.0268962 
H  0.501464 -1.52708    0.716077  0.0760235  0.0361888  -0.0994147 
H -0.218099  1.42637    0.429717  0.0081085 -0.18991     0.0310492 
H -1.56696  -2.09037    0.924027  0.0384649 -0.129673    0.0654566 
H -3.81548  -2.49825    1.80195  -0.191331  -0.270284   -0.0254952 
H -4.54746   1.68364    2.06254   0.411861  -0.154923   -0.174394  
H -2.20392   2.10835    1.34666   0.159496   0.254328   -0.155309  
H  2.71561  -2.20224    0.248107 -0.0585596  0.0295937   0.0873142 
H  4.91184  -1.76896   -0.644051 -0.0892749 -0.111888   -0.0576466 
36
Energy=-233.119344485 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68662    0.764219   1.72214   -0.544561   -0.0716283  -0.00879795
N  6.08248    0.0817832  0.594837  -0.088334    0.359023   -0.528097  
C  6.93347   -0.668399  -0.315574   0.130615   -0.0614371   1.11762   
C  4.72293   -0.0253386  0.498309  -0.0920338  -0.420091    0.0203133 
C  3.86511    0.907411   1.07641    0.330884    0.608812    0.171287  
C  2.5137     0.792329   0.990934  -1.26361    -0.0642633  -0.237388  
C  1.88133   -0.290647   0.361471   1.38657     0.316414   -0.714836  
C  0.479752  -0.418769   0.130296  -2.21261    -0.00492735  0.346887  
C -0.43267    0.522753  -0.209897   0.605264    2.78957    -0.607187  
C -1.85802    0.595085  -0.539624   0.164109   -2.82531     1.12354   
C -2.79087    1.61955   -0.762864   1.34127     0.183715    0.242352  
C -4.11817    1.35062   -0.945763  -0.345407   -0.743092   -0.147881  
C -4.57796    0.0254718 -0.894094  -0.225892    0.535956    0.20717   
N -5.97693   -0.270939  -1.07051   -0.333642    0.3425      0.117106  
O -6.79966    0.613018  -0.880204   0.574453    0.029168   -0.0659631 
O -6.28958   -1.39863   -1.39234    0.279141   -0.258663   -0.0117289 
C -3.69197   -1.00037   -0.58848   -0.370798   -0.458478   -0.434089  
C -2.35317   -0.712489  -0.447498  -1.41029    -0.518135   -0.388384  
C  2.74137   -1.23763   -0.237561  -0.0877113   0.277751    0.460488  
C  4.10957   -1.10241   -0.166482   0.112703   -0.158237    0.150769  
H  7.01642    0.0350277  2.46393    0.229664   -0.0972434   0.0637124 
H  5.93188    1.39534    2.21248    0.425602   -0.237043   -0.180989  
H  7.51983    1.39721    1.43306    0.123773   -0.0202215  -0.185638  
H  6.58805   -0.690788  -1.34658   -0.232859    0.151305    0.180188  
H  7.90762   -0.20036   -0.27067    0.306087    0.0993292  -0.193541  
H  7.0497    -1.68991    0.0686179  0.0487062  -0.132785   -0.259384  
H  4.25329    1.80089    1.55209   -0.0525307  -0.140481   -0.0172281 
H  1.88592    1.56247    1.42144    0.0212374  -0.0318947   0.0360671 
H  0.0994994 -1.40902    0.366728   0.142435   -0.2034     -0.332625  
H -0.100396   1.54612   -0.374798   1.0063      0.0853048   0.174466  
H -2.45009    2.64055   -0.759312   0.0668237   0.200462   -0.112804  
H -4.81036    2.13625   -1.1689    -0.221058    0.213585    0.022232  
H -4.10658   -2.00995   -0.532038   0.305655    0.288092    0.0534872 
H -1.67756   -1.53106   -0.29624   -0.00347782 -0.0894804   0.102408  
H  2.33433   -2.08708   -0.765158  -0.0985554  -0.00389679  0.0325562 
H  4.72758   -1.89422   -0.559561  -0.0179167   0.0597228  -0.196084  
36
Energy=-233.102550099 Properties=species:S:1:pos:R:3:forces:R:3
C  2.77109  -4.52268   -3.04855   -0.342051  -0.915058   0.12764  
N  2.17839  -4.46555   -1.7265    -0.0182108  0.264072   0.172891 
C  2.02508  -5.67913   -0.939215   1.01607    0.359405  -0.416495 
C  1.95572  -3.24397   -1.15438    0.174678  -0.0386328  0.587338 
C  1.72926  -2.10076   -1.91719   -0.194662  -0.165865  -0.826086 
C  1.5213   -0.884723  -1.34723   -0.135649   0.962261   0.445251 
C  1.56618  -0.677688   0.0398809 -0.034777  -1.01213   -0.218977 
C  1.2961    0.564193   0.679612   0.0118389  1.80034    0.552156 
C  0.814174  1.70473    0.130405  -1.55331   -0.544553  -1.9727   
C  0.296478  2.96613    0.650342   1.69043    0.011591   1.8064   
C -0.821258  3.77374    0.389559   0.525565  -1.17824   -0.748534 
C -1.04417   4.9311     1.08117    0.43336    0.390982   0.93744  
C -0.133799  5.34493    2.06609   -0.0989677 -0.126983  -0.749103 
N -0.349162  6.57304    2.78823    0.0736555  1.00891    0.342613 
O  0.285345  7.56858    2.47076   -0.0805199 -0.823634  -0.157169 
O -1.14759   6.56897    3.70229   -0.100759  -0.363749  -0.187185 
C  1.0258    4.61139    2.2851    -0.12809    0.602054   0.585196 
C  1.21099   3.42823    1.60614   -0.23232    0.73668    0.740578 
C  1.78483  -1.83196    0.824186   0.0574752  0.221841  -0.417933 
C  1.97207  -3.06468    0.240548   0.126072   0.0295831  0.0580194
H  1.98787  -4.77263   -3.76606   -0.0100194  0.0824333 -0.347078 
H  3.50825  -5.33718   -3.08811   -0.0497131  0.184558   0.0759801
H  3.266    -3.60453   -3.34947   -0.0864049  0.067472   0.258533 
H  0.998707 -5.92731   -0.678891  -0.0928733  0.274569  -0.0631184
H  2.4476   -6.47274   -1.54062   -0.080433  -0.394237  -0.0332604
H  2.63892  -5.60122   -0.0327222 -0.207857  -0.208105  -0.0236672
H  1.6371   -2.1604    -2.99571    0.109512  -0.125971   0.0973939
H  1.30969  -0.0305982 -1.9783     0.0754637 -0.0875808 -0.0325067
H  1.57287   0.603077   1.72984   -0.369453  -0.165889   0.123104 
H  0.602145  1.72932   -0.936982  -0.0185456 -0.668757  -0.249527 
H -1.49858   3.48351   -0.395031  -0.202625  -0.10092   -0.0485818
H -1.92856   5.50961    0.909951  -0.222444   0.172276  -0.123318 
H  1.71518   4.9927     3.04253   -0.0578284 -0.311969  -0.342162 
H  2.07088   2.8376     1.85338    0.21775   -0.0838637 -0.0801407
H  1.80694  -1.76324    1.90141    0.0400428  0.102258   0.0221118
H  2.22461  -3.90176    0.872143  -0.234396   0.0448588  0.104894 
36
Energy=-232.925828626 Properties=species:S:1:pos:R:3:forces:R:3
C  6.60579   2.23585   -0.609358   0.164075   0.907948   0.178197  
N  5.28408   2.76023   -0.32567   -0.181565  -0.269241  -0.59943   
C  5.01195   4.17708   -0.506601   0.886199  -0.358659  -0.00683134
C  4.25452   1.88351   -0.124334  -0.473295   0.21298   -0.351674  
C  4.46372   0.599462   0.373198   0.715677   0.0267626  0.327745  
C  3.4408   -0.275467   0.560233  -1.51705   -1.21033    0.140108  
C  2.11205   0.0255619  0.224446  -1.11304    2.48694   -0.862058  
C  0.862698 -0.685137   0.342527  -0.148476  -2.19861    1.10226   
C -0.445475 -0.461677   0.0714911  1.3581     1.7229     0.37768   
C -1.62692  -1.27175    0.265768   0.0639513 -1.81401   -0.181439  
C -2.07625  -1.82581    1.47436    0.813255   0.534333  -0.312438  
C -3.10392  -2.72588    1.50997   -0.860514  -0.376646  -0.660676  
C -3.72311  -3.12958    0.316775   0.561102   0.115522   0.367381  
N -4.79464  -4.09275    0.333577  -1.04184   -0.392466   0.130523  
O -5.93087  -3.71434    0.0880932  0.80126    0.230102  -0.0504624 
O -4.53278  -5.24611    0.605984   0.381496   0.22057    0.0584553 
C -3.24242  -2.66448   -0.901149  -0.88409   -0.107584   0.061953  
C -2.23316  -1.72832   -0.912126  -0.310298   0.178451   0.0508528 
C  1.88631   1.32882   -0.271372   1.04022    0.387389  -0.0366035 
C  2.9245    2.21769   -0.436796  -0.131426   0.0202381 -0.173822  
H  7.21164   2.32323    0.293999   0.262923  -0.192253   0.0939961 
H  7.09149   2.85453   -1.37728   -0.151653  -0.134445   0.0625109 
H  6.60684   1.20664   -0.95463   -0.254238   0.013364   0.0283841 
H  4.103     4.37775   -1.06903    0.22015    0.002042  -0.0853453 
H  4.93146   4.61528    0.479065  -0.210024   0.357652   0.324038  
H  5.87412   4.6464    -0.997526  -0.291484  -0.112604  -0.0365048 
H  5.44775   0.282262   0.699268  -0.0548304  0.112184  -0.1312    
H  3.64517  -1.24953    0.986838   0.055764  -0.0517239 -0.0198089 
H  1.11511  -1.64186    0.792043  -0.530589  -0.581902   0.0297481 
H -0.748765  0.514185  -0.303457   0.222526   0.0318962 -0.318648  
H -1.57557  -1.55302    2.38732    0.0171889  0.105311   0.127887  
H -3.47244  -3.09956    2.44308   -0.0564619 -0.169155   0.274817  
H -3.74119  -3.03221   -1.80134    0.388715   0.278011   0.168252  
H -1.93703  -1.32143   -1.85877    0.286648   0.0560008 -0.219859  
H  0.887858  1.64923   -0.528367   0.148586  -0.0468617 -0.0362145 
H  2.72012   3.16929   -0.901631  -0.176965   0.0158973  0.178228  
36
Energy=-233.20336538 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66582   1.53995   -0.0460196  0.764294  -0.47275     0.0423101 
N  6.12005   0.219566   0.200854  -0.0430678  0.425437   -0.429736  
C  7.00666  -0.823443   0.691768  -0.76964    0.172021    0.162083  
C  4.7645    0.0464622  0.159807   0.0643053 -0.383941    0.531106  
C  3.93908   0.856524  -0.616445   0.401987   0.411361   -0.630413  
C  2.59045   0.691711  -0.645859  -1.16971    0.0685433   0.155696  
C  1.9246   -0.266671   0.133309   0.989148  -0.0795892   0.43801   
C  0.51551  -0.463129   0.161518  -1.75422   -0.139641   -0.1825    
C -0.467316  0.44725   -0.0384164  0.229207   2.78015    -1.18058   
C -1.91197   0.444857  -0.275623   0.37058   -2.64776     1.31201   
C -2.87927   1.38892   -0.653332   1.33183    0.275242    0.213182  
C -4.20554   1.06632   -0.719879  -0.343742  -0.7621      0.0737489 
C -4.6285   -0.230343  -0.388443  -0.222997   0.576133    0.114814  
N -6.02554  -0.579275  -0.439998  -0.369618   0.322839    0.103835  
O -6.86231   0.287589  -0.233048   0.583932   0.0629369  -0.137657  
O -6.32147  -1.73225   -0.67682    0.314339  -0.264551    0.0146121 
C -3.70462  -1.16031    0.0723347 -0.395397  -0.540009   -0.324245  
C -2.36905  -0.827216   0.0935858 -1.42385   -0.609084   -0.221394  
C  2.7525   -1.10097    0.91676    0.0600616  0.202803   -0.422978  
C  4.12008  -0.942938   0.924043  -0.0109202 -0.0319306   0.16317   
H  7.25031   1.50392   -0.966787   0.0514267  0.238534   -0.207591  
H  7.36191   1.81124    0.760349  -0.160281  -0.051619   -0.012076  
H  5.91316   2.31888   -0.118552  -0.0646771 -0.223688    0.0752793 
H  8.06077  -0.607854   0.533117  -0.215819   0.181242   -0.194027  
H  6.80839  -0.897582   1.75254    0.38489   -0.268024    0.62228   
H  6.74586  -1.7926     0.247566   0.116523   0.276393   -0.124684  
H  4.35802   1.60107   -1.28383    0.0504822 -0.0969756   0.115706  
H  1.99187   1.31895   -1.29457    0.0367966  0.00404436  0.0279392 
H  0.205368 -1.48475    0.364485   0.217503  -0.0515082   0.00312541
H -0.200218  1.49499   -0.164052   0.968822   0.101635   -0.0211916 
H -2.56508   2.39629   -0.865615   0.057634   0.172695   -0.168629  
H -4.9263    1.78045   -1.06145   -0.220559   0.213009   -0.0141756 
H -4.0904   -2.14594    0.344468   0.30512    0.294856   -0.015686  
H -1.66695  -1.58809    0.371968  -0.0252864 -0.0522809   0.174799  
H  2.32085  -1.8817     1.52483   -0.0916161  0.0619689   0.0457795 
H  4.70523  -1.54178    1.60404   -0.0174779 -0.166385   -0.101923  
36
Energy=-233.412109855 Properties=species:S:1:pos:R:3:forces:R:3
C  5.66476   3.31424    1.31693  -0.103709   -0.167015    0.556     
N  5.46703   1.90667    1.60142  -0.189903   -0.517618   -0.0237542 
C  6.40085   1.20638    2.46911  -0.0313315   1.07824     0.0338113 
C  4.30418   1.29542    1.22284  -0.183165   -0.221574    0.394969  
C  3.54707   1.74971    0.145579  0.48199     0.56288    -0.501191  
C  2.3845    1.14912   -0.221243 -1.05961    -0.435596   -0.196573  
C  1.83523   0.0644569  0.479298  0.959669    0.28104     0.662207  
C  0.625332 -0.595102   0.12721  -1.30002    -0.473538   -0.717189  
C -0.345486 -0.168536  -0.715563  1.90672     0.207065   -0.208585  
C -1.44703  -0.917194  -1.26637  -1.47959    -0.357359    0.377417  
C -1.4236   -2.05279   -2.09067   0.802708    0.672197    0.465979  
C -2.57308  -2.69599   -2.45463  -1.08169     0.107657    0.162708  
C -3.81553  -2.21146   -2.01686   0.635345    0.0776002  -0.450591  
N -5.03502  -2.87176   -2.40799  -0.77181    -0.355222   -0.59031   
O -5.3774   -2.84251   -3.58119   0.65645     0.155706    0.496988  
O -5.68911  -3.42501   -1.54828   0.272004    0.208299    0.243622  
C -3.87523  -1.03977   -1.27235  -0.669089   -0.529358    0.0478264 
C -2.70381  -0.430253  -0.883241 -0.239358   -0.17322    -0.143552  
C  2.5997   -0.411523   1.56756   0.0174029   0.296921   -0.395623  
C  3.78811   0.187816   1.91936  -0.135813    0.0547355   0.133572  
H  6.45258   3.70366    1.96379   0.0529037  -0.0902261  -0.141141  
H  4.75189   3.87842    1.55512   0.0704403  -0.138348   -0.0887817 
H  5.91608   3.50189    0.277644  0.173648   -0.045976   -0.175465  
H  6.20003   0.143387   2.58095  -0.0457646   0.282051   -0.214731  
H  7.3844    1.34549    2.04096   0.458283   -0.142867   -0.0895395 
H  6.40512   1.69772    3.45052   0.00225907 -0.256396    0.144704  
H  3.90341   2.55696   -0.484202  0.0482833   0.0033921   0.216317  
H  1.8493    1.5119    -1.08987   0.0654422   0.0485949   0.0402495 
H  0.465338 -1.5518     0.617323  0.0571548  -0.0383735  -0.118501  
H -0.26071   0.820198  -1.16288   0.047886    0.00758221  0.174577  
H -0.476745 -2.40198   -2.46498   0.157483   -0.13919     0.0821266 
H -2.53748  -3.59228   -3.03904   0.0164881  -0.208057   -0.246139  
H -4.86896  -0.690039  -0.981594  0.476911    0.0906288   0.0262313 
H -2.77305   0.423721  -0.238791  0.0979081   0.294519    0.085364  
H  2.26054  -1.25999    2.14261  -0.114795    0.0179493   0.00174805
H  4.29322  -0.151053   2.81011  -0.0517368  -0.157121   -0.0447516 
36
Energy=-233.549302277 Properties=species:S:1:pos:R:3:forces:R:3
C  6.25587   -0.617072  2.99704  -0.00371867 -0.10241   -0.485545  
N  5.65055    0.330975  2.08268  -0.0150981   0.315163   0.0721061 
C  6.46264    1.39186   1.50728   0.22148    -1.0332    -0.107829  
C  4.3792     0.118494  1.62695   0.057889    0.0965019 -0.466095  
C  3.44439   -0.611159  2.35758   0.303185   -0.14017    0.720434  
C  2.18512   -0.832805  1.89718  -1.57014    -0.483569  -0.757041  
C  1.74647   -0.389982  0.64002   0.960304    2.25315   -1.11316   
C  0.463788  -0.407935 -0.016684 -1.29088    -1.59217    0.987266  
C -0.280221   0.445353 -0.760364  1.40051    -0.0374124  0.304087  
C -1.55578    0.17388  -1.35689  -0.298063    0.0760716 -0.230249  
C -2.09716   -1.10407  -1.56508   0.445069    0.0540772  0.191589  
C -3.32852   -1.27523  -2.13248  -0.611103    0.431613   0.00192575
C -4.07413   -0.157512 -2.53852   0.0318097  -0.457937  -0.247179  
N -5.36746   -0.321353 -3.15217  -0.150629   -0.486473   0.0530737 
O -5.9942    -1.35042  -2.94554   0.504166    0.140713   0.162121  
O -5.7849     0.568027 -3.86474   0.162701    0.362253   0.0168019 
C -3.52702    1.11467  -2.42477  -0.462439    0.126054   0.00367273
C -2.30274    1.26767  -1.81413  -0.329307    0.109696  -0.099024  
C  2.68279    0.360178 -0.105538  0.670459    0.108235   0.632759  
C  3.94951    0.600145  0.377296  0.160587   -0.0778272 -0.24256   
H  7.34209   -0.553941  2.9141   -0.0881157   0.0646498  0.123178  
H  5.97597   -1.64211   2.71542  -0.0483589   0.186918   0.0381236 
H  5.95589   -0.456341  4.02789   0.00388122  0.136002   0.237107  
H  6.08736    2.39801   1.6794   -0.25803    -0.0991616  0.0615207 
H  7.44116    1.28909   1.9567    0.265143    0.284502   0.0713465 
H  6.58228    1.20964   0.431601  0.0462483   0.260189   0.0519449 
H  3.6715    -0.963799  3.35724   0.128669    0.0105703 -0.161991  
H  1.47929   -1.37166   2.51685   0.00677207 -0.0121173  0.0433823 
H  0.0023084 -1.35351   0.255372 -0.61444    -0.149716  -0.183863  
H  0.115303   1.43435  -0.984678 -0.024389   -0.0914728  0.147899  
H -1.51056   -1.9655   -1.29599   0.0071848  -0.116324   0.087045  
H -3.75262   -2.25275  -2.23602  -0.136594   -0.271787  -0.138094  
H -4.13709    1.94791  -2.78236   0.404554   -0.171469   0.174702  
H -1.93974    2.26483  -1.66152   0.237922    0.236389   0.00101282
H  2.41541    0.760382 -1.07195  -0.028599   -0.113916   0.0202851 
H  4.65969    1.09977  -0.262559 -0.0886339   0.184376   0.0292476 
36
Energy=-233.641067623 Properties=species:S:1:pos:R:3:forces:R:3
C -3.13716   -0.012482  -3.7334    -0.694057  -0.751922   -0.115529  
N -2.59169   -1.07679   -2.91365    0.369537   0.121582    0.418769  
C -3.08443   -2.43857   -3.05032    0.246282   0.688371   -0.947085  
C -1.4749    -0.828205  -2.16521    0.376449  -0.428405   -0.0807789 
C -1.16387    0.448447  -1.70314   -0.651268   0.532432   -0.0459156 
C -0.0464178  0.696316  -0.970546   0.920478   0.185073    0.68352   
C  0.898327  -0.295466  -0.66595   -1.10608   -0.601871   -0.173399  
C  2.036     -0.109802   0.170338   1.15963    0.496277    0.398474  
C  2.24566    0.828672   1.12429   -0.785007  -0.359673   -0.527106  
C  3.39371    0.943239   1.97624    0.356278   0.287627    0.381314  
C  4.30918   -0.0848297  2.2493    -0.546648   0.00703357 -0.389894  
C  5.38876    0.11644    3.06262    0.405451   0.72319     0.442502  
C  5.59092    1.36991    3.66099   -0.379992  -0.617103   -0.0322101 
N  6.71638    1.58858    4.53371    0.598505  -0.0511168   0.844125  
O  6.71776    1.07452    5.64286   -0.389902  -0.0203482  -0.724131  
O  7.62193    2.29245    4.13677   -0.274518   0.0688237  -0.301789  
C  4.65446    2.38011    3.47862    0.732885   0.228321    0.130315  
C  3.59605    2.16917    2.62398    0.164377   0.0690333   0.0923468 
C  0.588185  -1.59639   -1.12057   -0.034795   0.475998   -0.151517  
C -0.557329  -1.84426   -1.84282    0.0708585 -0.0646128  -0.158765  
H -4.10139    0.282893  -3.31657   -0.145188   0.29803    -0.0100755 
H -3.33258   -0.388298  -4.74777    0.13264    0.0202786   0.103195  
H -2.48996    0.855368  -3.81377    0.11651   -0.220095    0.132646  
H -3.21249   -2.97317   -2.11192    0.165549   0.282581    0.0995576 
H -4.03791   -2.36067   -3.55514   -0.343121  -0.150748    0.00390839
H -2.41271   -2.99524   -3.7163    -0.0746154 -0.23941     0.114105  
H -1.84792    1.27625   -1.85174    0.0255251 -0.13592    -0.103919  
H  0.134708   1.697     -0.59854   -0.0142149 -0.00534292 -0.0980239 
H  2.86743   -0.770565  -0.0603169 -0.117299  -0.208768    0.214842  
H  1.46577    1.56057    1.3267     0.0875927 -0.120913   -0.108144  
H  4.13419   -1.05989    1.82834    0.0663522 -0.0939934  -0.108576  
H  6.10866   -0.660308   3.21929    0.162393  -0.261265    0.121419  
H  4.84435    3.3271     3.98997   -0.321493  -0.246138   -0.296537  
H  2.93416    2.99072    2.43335   -0.301704   0.128715   -0.0173148 
H  1.25001   -2.4217    -0.904975   0.0960636  0.0485351   0.0157091 
H -0.709397  -2.83302   -2.24612   -0.0734544 -0.0842563   0.19396   
36
Energy=-233.322197722 Properties=species:S:1:pos:R:3:forces:R:3
C  4.19381   3.01237   -3.89708    -0.825836    -0.185332    0.16091  
N  4.26414   1.62131   -3.49442     0.722715     0.0516074  -0.184758 
C  5.33802   0.801101  -4.03133    -0.175071     0.688852   -0.28356  
C  3.49857   1.16012   -2.45984     0.350441    -0.199105    0.323031 
C  2.27675   1.74093   -2.1283     -0.231113     0.552833   -0.674992 
C  1.5232    1.28981   -1.09124    -0.615406    -0.477572    0.891301 
C  1.9352    0.244766  -0.250352    0.693672     0.125066   -1.14316  
C  1.14819  -0.315052   0.795601   -1.30414     -0.174721    1.54434  
C -0.188658 -0.220649   0.992164    0.567273    -0.255547   -2.1529   
C -1.07075  -0.920288   1.9048      0.178617     0.154812    1.86658  
C -1.81358  -2.10456    1.78122     0.593763     0.708485   -0.851649 
C -2.52011  -2.61839    2.83207    -0.000216398  0.143853    0.962645 
C -2.52782  -1.94836    4.06539    -0.293725    -0.14852    -0.398866 
N -3.27994  -2.46835    5.17896    -0.239238    -0.605955    0.134459 
O -3.45685  -3.67518    5.261       0.256451     0.407945   -0.433724 
O -3.7225   -1.68454    5.99308     0.213953     0.311219   -0.0929604
C -1.87311  -0.72932    4.19193    -0.215169    -0.205801    0.628793 
C -1.1348   -0.249864   3.13355    -0.216256    -0.277021    0.525254 
C  3.1681   -0.358858  -0.583348   -0.318404     0.438574    0.0379268
C  3.91535   0.0887753 -1.64943     0.0671975    0.091968    0.101976 
H  4.31646   3.658     -3.02596     0.139814     0.132868    0.047374 
H  3.19134   3.21291   -4.30106     0.188084     0.0897221  -0.126123 
H  4.92299   3.27707   -4.6565      0.0601853   -0.231154    0.0857906
H  5.8875    0.25139   -3.27061     0.109915     0.178394   -0.096126 
H  4.89077   0.105115  -4.72819     0.00194263  -0.504259   -0.234045 
H  6.02096   1.43853   -4.60741    -0.0529268   -0.194858    0.306833 
H  1.85111   2.5291    -2.73893     0.216307     0.00702408  0.0683799
H  0.561116  1.74622   -0.894644    0.0777243    0.072556   -0.0150538
H  1.72427  -0.818003   1.56778    -0.0778755   -0.392526   -0.186921 
H -0.788936  0.345773   0.282439    0.199313     0.0381679  -0.278423 
H -1.84662  -2.5982     0.825288    0.108473    -0.152833   -0.114389 
H -3.03831  -3.55066    2.73988    -0.215076    -0.231006   -0.0161774
H -1.9344   -0.234983   5.16467     0.121131    -0.00357924 -0.43217  
H -0.569982  0.649091   3.28269     0.123106     0.263404   -0.100613 
H  3.54412  -1.18757   -0.00243734 -0.046443     0.0143644   0.101893 
H  4.89084  -0.34147   -1.81284    -0.163183    -0.231925    0.0291286
36
Energy=-233.060023013 Properties=species:S:1:pos:R:3:forces:R:3
C  6.18966   2.59044   -0.843532   0.856902   -0.292855    0.427095 
N  5.96149   1.25745   -0.321073  -0.505779   -0.431802   -0.367178 
C  7.05197   0.503407   0.277201  -0.103691    1.21681     0.091689 
C  4.67822   0.799199  -0.209805  -0.162504   -0.152756    0.510361 
C  3.65463   1.26021   -1.03432    0.274165    0.261007   -0.64481  
C  2.37684   0.813519  -0.913661  -1.22024    -0.273851    0.310321 
C  1.98175  -0.10231    0.0733113  1.37519     0.29015     0.179901 
C  0.654864 -0.577812   0.271567  -2.35742    -0.476213   -0.133872 
C -0.515707  0.0822363  0.101828   0.871241    1.92676     0.390838 
C -1.9369   -0.232224   0.193807   0.074058   -2.51541     0.111494 
C -2.90633   0.107789   1.14994    1.23784     0.415248   -0.249577 
C -4.14194  -0.475944   1.15427   -0.629459   -0.563458   -0.782218 
C -4.45825  -1.45328    0.197785   0.484688    0.242449    0.602113 
N -5.7519   -2.08776    0.203692  -0.871754   -0.720153    0.293203 
O -5.97608  -2.97402    1.01532    0.559864    0.603049   -0.22839  
O -6.57242  -1.72527   -0.613841   0.366899    0.224006   -0.087171 
C -3.48972  -1.87238   -0.706117  -0.944731   -0.0373196  -0.32683  
C -2.26526  -1.24336   -0.718989  -0.573386   -0.149539   -0.113669 
C  3.01352  -0.584744   0.908769  -0.150017    0.153807   -0.51659  
C  4.31013  -0.144675   0.765829   0.0422878   0.113639    0.138846 
H  7.06332   2.56133   -1.49669   -0.0060905   0.0809483  -0.191942 
H  6.43123   3.28012   -0.0223452 -0.0646286   0.00256507  0.0160466
H  5.33947   2.99423   -1.38447    0.145892   -0.204501    0.121175 
H  6.90869  -0.574667   0.282316  -0.261667    0.200475   -0.159769 
H  7.93804   0.747731  -0.293089   0.367195   -0.105412   -0.167058 
H  7.21601   0.869896   1.29866    0.0984169  -0.250323    0.131333 
H  3.86265   1.93959   -1.85312   -0.0177859  -0.0919874   0.114907 
H  1.62131   1.17019   -1.60252    0.019264    0.0304108   0.0199037
H  0.592575 -1.61577    0.587555  -0.0500544  -0.00219241  0.12694  
H -0.494452  1.14444   -0.135143   0.724244    0.25535    -0.0762281
H -2.65335   0.824322   1.91228    0.00747824  0.158374    0.0856059
H -4.89031  -0.168514   1.85538   -0.166885    0.0412193   0.270567 
H -3.77859  -2.65634   -1.41061    0.368919    0.271919    0.155739 
H -1.56475  -1.52534   -1.48001    0.309447   -0.116773   -0.0380418
H  2.79815  -1.31249    1.67663   -0.110465    0.0400604   0.0345327
H  5.04786  -0.47111    1.48179    0.0125613  -0.143693   -0.0492669
36
Energy=-233.569551529 Properties=species:S:1:pos:R:3:forces:R:3
C  5.74945   3.36232   -0.0291995  0.86305    0.499761   0.083809 
N  5.59586   2.10111    0.608383   0.558183  -0.489454   0.465298 
C  6.71536   1.48111    1.31592   -0.624608   0.737762   0.397485 
C  4.37408   1.5412     0.585156  -1.99264   -1.00262    0.805    
C  3.46765   1.73223   -0.483038   0.205936  -0.627806   0.814042 
C  2.259     1.06918   -0.492522  -0.372886   0.265574  -1.78968  
C  1.76785   0.272046   0.511503   1.1809    -0.873636   1.69459  
C  0.575576 -0.531886   0.444669   0.0940602 -0.392218   0.565223 
C -0.425673 -0.306691  -0.416782  -0.328655   0.108469   0.0315075
C -1.62451  -1.06274   -0.62493    0.179709  -0.254428   0.188883 
C -1.72503  -2.41877   -0.327873   1.04342   -0.91013    0.443772 
C -2.87966  -3.10682   -0.516755  -0.947631  -0.175175  -0.457766 
C -3.98664  -2.45899   -1.09444    0.781158  -0.127251   0.783061 
N -5.19268  -3.19205   -1.15564    0.414783   0.628531  -0.723573 
O -5.24737  -4.24159   -0.584067  -0.124084  -1.28934    0.802877 
O -6.08561  -2.72973   -1.81603   -1.02801    0.5412    -0.575001 
C -3.89968  -1.11624   -1.45482    0.0314729 -0.471548   0.502492 
C -2.74036  -0.440159  -1.18095    0.083779   0.320617  -0.348481 
C  2.67296   0.0773734  1.60996   -0.600967   0.46768   -0.932602 
C  3.8889    0.712445   1.66023    0.650207  -0.164575  -0.57552  
H  5.93643   4.14544    0.73761    0.198837  -0.224113  -0.46581  
H  4.84332   3.62605   -0.556478   0.0145066  0.17151    0.0358978
H  6.57052   3.29256   -0.756153   0.023007   0.400411   0.160552 
H  6.98287   2.01091    2.27052   -0.475726  -0.46544   -0.554597 
H  6.46142   0.433202   1.48508    0.161917   0.242495   0.168732 
H  7.60123   1.52487    0.706231   0.333271   0.0438001 -0.463353 
H  3.77819   2.28416   -1.34418   -0.0824056  0.0494795 -0.343069 
H  1.70273   1.02743   -1.43977    0.156695   0.50297    0.365995 
H  0.487824 -1.35195    1.18703    0.151366   0.521959  -0.623776 
H -0.428479  0.593635  -0.987847   0.297747   0.52855   -0.379209 
H -0.879744 -3.02264    0.0310236 -0.184791   0.695556  -0.0405074
H -2.97182  -4.15874   -0.266006   0.0284223  0.211065  -0.0310672
H -4.75614  -0.614897  -1.83432   -0.456632   0.206696  -0.336493 
H -2.66272   0.604649  -1.42681   -0.073094   0.187842  -0.0397665
H  2.32001  -0.602778   2.35993    0.267683  -0.0276776  0.476726 
H  4.59152   0.479172   2.46273   -0.427984   0.163484  -0.105675 
36
Energy=-232.280840133 Properties=species:S:1:pos:R:3:forces:R:3
C -2.22641    0.00196919  4.54719    0.0364077  -0.426266   1.17303   
N -2.14764   -0.874362    3.43068   -0.698421   -0.958897   0.301835  
C -2.8595    -2.15171     3.43621   -0.484377    0.716857   0.237479  
C -1.45062   -0.447544    2.36354    0.559248    0.538359  -2.26866   
C -0.332934   0.41107     2.47619   -0.72866    -0.479373  -0.436292  
C  0.393514   0.75271     1.35542    1.07934     0.286636   1.41254   
C  0.0890345  0.410917    0.0611304  1.63795    -2.00062    0.871743  
C  1.30602    0.502305   -0.841787  -3.07033     0.888172  -1.89026   
C  2.63869    0.363485   -0.838797  -1.03373     0.439632   1.09415   
C  3.55873    0.527327   -1.92482   -0.233632   -0.0522074 -0.539364  
C  3.17917    0.964412   -3.19054   -1.33758     0.0740943 -0.300477  
C  4.07971    1.10632    -4.1961     1.3296     -0.205371  -0.727638  
C  5.42015    0.736017   -3.98423   -1.08091     0.287521   0.939851  
N  6.34079    1.00548    -5.0214     0.165916   -0.488101  -0.553183  
O  6.78973    2.11172    -5.09821    0.376559    1.1143     0.141581  
O  6.58162    0.118192   -5.79724    0.197395   -0.72788   -0.42828   
C  5.82017    0.241829   -2.7448    -0.26086     0.666604  -0.69983   
C  4.8956     0.182382   -1.73596   -0.211539   -0.206685   0.445409  
C -1.05156   -0.452368   -0.0711144  1.23403     1.17385   -0.340692  
C -1.80194   -0.823226    1.01689    0.419599   -0.170133   0.697634  
H -2.6042    -0.559811    5.42919    0.469153    0.424772  -0.392523  
H -2.92254    0.803488    4.34319   -0.307401    0.456157  -0.00691727
H -1.23409    0.437282    4.72962   -0.52065    -0.187633   0.483788  
H -3.72666   -2.17914     4.15092    0.644883    0.412976  -0.863828  
H -3.16656   -2.35991     2.40977   -0.324767   -0.195591   0.454239  
H -2.19603   -2.93454     3.76085    0.465912   -0.459972   0.120027  
H  0.0253186  0.683833    3.44566    0.240399    0.216382   0.136422  
H  1.39025    1.1923      1.50287   -0.613091    0.208376   0.164878  
H  0.792451   0.856458   -1.75947    0.958041   -0.528011  -0.439963  
H  3.14492    0.21872     0.0882903  0.130981   -0.557582   0.704109  
H  2.13744    1.17762    -3.46857    0.444749   -0.0285978  0.573236  
H  3.79469    1.46829    -5.17878   -0.00782089 -0.0265924  0.196908  
H  6.84463    0.0207159  -2.5702     0.533801   -0.273816   0.0740165 
H  5.19106   -0.170897   -0.763332   0.13594    -0.0578462  0.143116  
H -1.24662   -0.77869    -1.07367   -0.417642   -0.34097   -0.164186  
H -2.60975   -1.54821     0.898805   0.271492    0.467449  -0.313893  
36
Energy=-233.080330915 Properties=species:S:1:pos:R:3:forces:R:3
C  3.47397    5.06994  -1.13501    0.774346    0.461167   -0.760448 
N  3.96351    4.07633  -0.244019   0.680231   -0.332505    0.682548 
C  5.22441    4.26243   0.472966  -0.660158   -0.274884    0.254516 
C  3.19603    2.98853  -0.0584078 -1.27425    -1.7613      1.08423  
C  2.35747    2.46512  -1.06935    0.48703    -0.273411    1.01754  
C  1.65307    1.30043  -0.850481  -0.510262   -0.583814   -1.64752  
C  1.59767    0.600298  0.32912    1.60886     0.415649    2.06138  
C  0.989064  -0.681035  0.582464  -0.385401   -0.531442    0.163616 
C -0.0561693 -1.11754  -0.133258  -0.2125      0.528606   -0.398244 
C -0.764982  -2.36474  -0.137682   0.131928   -0.776336    0.900431 
C -1.14992   -3.06073  -1.27987    0.117028    0.974833   -1.18922  
C -1.75546   -4.27323  -1.20632   -0.935219   -0.980539    0.663567 
C -2.0714    -4.81559   0.0525799  0.651613    0.81948    -0.403568 
N -2.60837   -6.12211   0.0826092 -0.250527    0.201695   -0.307818 
O -2.07977   -6.93259   0.786101   0.580335   -0.760573    1.05546  
O -3.53495   -6.35641  -0.647974  -0.76054    -0.12638    -0.659583 
C -1.74964   -4.1172    1.2141     0.278128   -0.56573    -0.685428 
C -1.07464   -2.93109   1.09733    0.0532174   0.120975    0.282644 
C  2.43583    1.12646   1.37044   -0.627072   -0.00105385 -1.01569  
C  3.1592     2.28008   1.19649    0.585924    0.0610967  -0.629427 
H  4.31811    5.47119  -1.73722   -0.557318   -0.191034    0.0286295
H  3.04677    5.89124  -0.576807  -0.214863    0.479768    0.207143 
H  2.68975    4.62954  -1.76631    0.527134    0.582438    0.125989 
H  5.31993    3.5957    1.37289   -0.0339331   0.453291   -1.23339  
H  6.04457    4.11964  -0.232844   0.140894   -0.167323    0.158575 
H  5.27216    5.26754   0.85493    0.0421366   0.592844    0.11307  
H  2.37645    2.8996   -2.04582   -0.118944   -0.14817    -0.344834 
H  1.22968    0.783687 -1.72351   -0.166301    0.537505    0.239501 
H  1.39496   -1.30964   1.40186   -0.0818854   0.464631   -0.738753 
H -0.565941  -0.438162 -0.777683   0.245968    0.672155   -0.834655 
H -1.03199   -2.66319  -2.29772    0.341816    0.0979764   0.62785  
H -2.03769   -4.8317   -2.09309    0.0811675   0.118408    0.142134 
H -1.93482   -4.55734   2.16325   -0.264375   -0.192994    0.523111 
H -0.792934  -2.38949   1.98356    0.00402188  0.0356769   0.147777 
H  2.44938    0.539493  2.26762    0.2368      0.226426    0.444295 
H  3.85333    2.60897   1.97245   -0.515029   -0.17713    -0.075427 
36
Energy=-231.096642412 Properties=species:S:1:pos:R:3:forces:R:3
C  6.96352  -0.164156  -0.99361    0.926519   0.281933   -0.0360235
N  6.09101   0.124745   0.0908249  0.394065   0.120378    0.871561 
C  6.61428   0.633986   1.35779   -0.456296   0.594832   -0.700406 
C  4.77244  -0.0333594 -0.11689   -2.48589    0.491139   -0.135235 
C  4.25054  -1.00837   -0.997861  -0.173672   0.97744     0.782129 
C  2.8874   -1.18005   -1.11162   -1.30573   -1.98694    -0.313859 
C  1.92394  -0.413291  -0.504551  -1.61343    1.99658     5.21845  
C  0.478896 -0.526412   0.287723   1.17533   -2.47897    -4.04865  
C -0.453699  0.42159    0.123803   0.207817   1.04298     0.188506 
C -1.88586   0.366429   0.0511152 -0.249627  -1.11605     1.09317  
C -2.71108   1.34828   -0.489389   0.989322   1.33047    -0.179239 
C -4.05543   1.18226   -0.575607  -1.23124   -0.737612    0.280006 
C -4.6468    0.0227126 -0.0421886  1.24413    0.659983   -0.358186 
N -6.03561  -0.129805  -0.252333  -0.236894  -0.643439   -0.0372615
O -6.78017  -0.0059805  0.67584   -0.631808   0.219201    1.05464  
O -6.38     -0.428721  -1.36554   -0.142768   0.00430693 -0.89472  
C -3.85332  -0.953479   0.556029  -0.45671    0.43421    -0.612519 
C -2.49462  -0.780109   0.557819  -0.106718  -0.269436    0.152918 
C  2.43879   0.59001    0.38541    0.950021  -0.137151   -1.14417  
C  3.78804   0.793774   0.534911   0.859709  -0.386056    0.321128 
H  7.23642   0.780291  -1.51302    0.243712  -0.433599    0.182453 
H  6.46733  -0.803673  -1.71016    0.189779   0.0353873  -0.126286 
H  7.84614  -0.691188  -0.605384   0.0560808  0.252293   -0.327511 
H  6.49901   1.747      1.46471   -0.17253   -0.837296   -0.0241621
H  6.12289   0.0906214  2.16681   -0.0457695  0.320796    0.0532697
H  7.67305   0.449035   1.41442    0.390632  -0.236311   -0.104435 
H  4.91486  -1.69932   -1.47103   -0.101565  -0.289901   -0.254181 
H  2.52306  -2.10136   -1.58797    0.299309   0.371864   -0.267015 
H  0.169221 -1.57537    0.47509    0.265289   0.603845   -0.290941 
H -0.162729  1.44708    0.144007   0.683647   0.714334   -0.934347 
H -2.34201   2.32393   -0.835593   0.283256  -0.625523    0.108766 
H -4.70229   1.93394   -1.01656    0.196972  -0.102968    0.0397037
H -4.2966   -1.85462    0.90293   -0.276621  -0.435072    0.356478 
H -1.86222  -1.53551    0.99087   -0.0627246 -0.124444    0.0713624
H  1.68666   1.14068    0.915225   0.5679     0.5181      0.31695  
H  4.15156   1.50283    1.28137   -0.173507  -0.129311   -0.302349 
36
Energy=-233.113024566 Properties=species:S:1:pos:R:3:forces:R:3
C -0.660467     0.0405237 -5.3603   -0.0968844   0.103856  -0.761303 
N -0.665965    -1.04317   -4.44034  -0.719986   -1.03117   -0.357167 
C -1.27376     -2.31899   -4.81678  -0.032011    0.510652   0.227444 
C -0.0548267   -0.854446  -3.25811   1.40097    -0.331018   1.92151  
C  0.000155691  0.406353  -2.62053   0.142873   -1.05268    0.0456441
C  0.570015     0.526106  -1.37094  -0.695071    1.59785    0.473495 
C  1.20483     -0.472152  -0.674367 -0.169134   -2.15575   -0.518899 
C  1.67492     -0.390368   0.683803  0.466939   -0.459136   0.413137 
C  1.94136      0.765001   1.30786   0.134413    0.800254  -0.377862 
C  2.36464      1.06453    2.64579   0.255168   -1.04543    0.486308 
C  2.08895      2.24091    3.33664  -0.513181    1.01235   -1.07262  
C  2.46955      2.41603    4.62765   0.970709   -0.247238   1.21768  
C  3.22518      1.41813    5.26954  -0.717063    0.0182647 -1.10578  
N  3.50779      1.59649    6.64228   0.361936    0.425936   0.0955763
O  2.93009      0.904496   7.4288   -0.550936   -0.960259   0.675258 
O  4.27499      2.47317    6.94235   0.580095    0.693719   0.127609 
C  3.56559      0.252743   4.58659  -0.626917    0.512051   0.497068 
C  3.10042      0.0845973  3.30931   0.162766   -0.257303  -0.0434201
C  1.16766     -1.75756   -1.31473   0.0416809   1.2059     0.201203 
C  0.606477    -1.92587   -2.55614  -0.853944    0.191984  -0.11614  
H  0.376444     0.219919  -5.71929  -0.520536   -0.0449526 -0.118269 
H -1.0017       0.942694  -4.87216  -0.19867     0.340559  -0.146474 
H -1.3478      -0.193327  -6.18516   0.39694     0.222964   0.0906816
H -2.2998      -2.47455   -4.38485   0.652563    0.474395  -0.483333 
H -1.27229     -2.38589   -5.90615  -0.253335   -0.0740784  0.186303 
H -0.672961    -3.12072   -4.42346   0.196358   -0.392962  -0.0522268
H -0.519503     1.23603   -3.04975  -0.0386593   0.31316    0.0409151
H  0.36456      1.44125   -0.797559  0.311849   -0.0814893 -0.541957 
H  1.85675     -1.35204    1.20671  -0.404695    0.651999  -0.352717 
H  1.95716      1.66967    0.743911 -0.61931     0.536834  -0.68135  
H  1.59301      3.10819    2.87854   0.00110077 -0.698142  -0.115311 
H  2.23805      3.32148    5.17945  -0.00360122 -0.145688  -0.146561 
H  4.08373     -0.524077   5.09352   0.434601   -0.366956   0.239017 
H  3.32955     -0.820552   2.77423   0.0945557  -0.107209   0.0180147
H  1.59892     -2.55241   -0.738642  0.0901472  -0.488282  -0.243157 
H  0.514922    -2.92777   -2.98029   0.318264    0.327011   0.277684 
36
Energy=-233.136426938 Properties=species:S:1:pos:R:3:forces:R:3
C  6.61932   1.13013    1.15037     0.65177    0.112822   0.347828 
N  6.07113   0.0600802  0.391933    0.561124  -0.557697  -0.968936 
C  6.94662  -0.831197  -0.368282   -0.692164   0.056003   0.0115944
C  4.73973  -0.11714    0.444491   -2.1701    -0.968143   0.265614 
C  3.8337    0.954788   0.615397    0.22622   -0.897552  -0.164544 
C  2.47481   0.724936   0.581515    0.0744859  1.76676   -0.326483 
C  1.8659   -0.501773   0.48597     0.625124  -0.114345  -1.08065  
C  0.434838 -0.513359   0.191901   -0.0358493 -2.15199    0.678016 
C -0.450572  0.457229  -0.071384    1.12806   -0.0840411  0.403143 
C -1.85376   0.371037  -0.347913   -0.603035  -0.543706  -0.101698 
C -2.37542  -0.381064  -1.39643     0.907236  -0.659916  -0.868312 
C -3.71259  -0.479957  -1.60725    -1.21019    0.399625   0.101344 
C -4.5988    0.250546  -0.794976    0.9144    -0.448874  -0.244473 
N -5.98014   0.0370965 -1.00177     0.46226   -0.169502   0.245335 
O -6.7561    0.847771  -0.587158   -0.882734   1.1214     0.506616 
O -6.294    -0.991787  -1.54036    -0.365038  -0.867593  -0.646229 
C -4.10458   1.05696    0.227696   -0.160984  -0.616602  -0.399982 
C -2.75353   1.07219    0.452521    0.325173   0.428234   0.0741631
C  2.77394  -1.603      0.323307   -1.17847    1.00063    0.451394 
C  4.13446  -1.42168    0.345248    0.477754   0.573336  -0.566951 
H  6.43483   0.953485   2.23249     0.359783   0.147244  -0.413878 
H  6.13798   2.05977    0.880708    0.0913773  0.435874  -0.019468 
H  7.69126   1.21132    0.922636   -0.297751   0.0404605  0.369993 
H  6.46063  -1.25055   -1.29103     0.327147   0.806836   0.713492 
H  7.86815  -0.293317  -0.597798   -0.212139  -0.109467  -0.230902 
H  7.19064  -1.68495    0.239979    0.371821  -0.560034   0.347326 
H  4.20306   1.95768    0.635556   -0.0480103  0.306078   0.082204 
H  1.80988   1.59059    0.451187    0.504482  -0.176258   0.539884 
H  0.082471 -1.55692    0.326515   -0.289794   0.557326  -0.579983 
H -0.142486  1.47559   -0.00255275  0.413142   0.664723  -0.02718  
H -1.75044  -0.899685  -2.13697     0.101351   0.250692   0.697906 
H -4.12705  -1.08289   -2.40888     0.0983199  0.105901   0.155657 
H -4.77926   1.55897    0.877065   -0.400716   0.375012   0.259746 
H -2.35417   1.6676     1.25508     0.0099296  0.0803929  0.18598  
H  2.29762  -2.55218    0.175593    0.260092  -0.491421  -0.0175081
H  4.79859  -2.2619     0.13299    -0.344076   0.187791   0.219939 
36
Energy=-232.016673408 Properties=species:S:1:pos:R:3:forces:R:3
C  6.33055   1.71614    -1.91475    0.331222  -0.290669  -0.688545  
N  5.95972   0.960269   -0.769343   0.944866  -0.341567   0.734163  
C  6.96704   0.580933    0.220687  -0.0900355  0.152967  -0.67319   
C  4.65486   0.673055   -0.622234  -2.38051   -0.39487    0.968396  
C  3.78841   0.476297   -1.72209    0.543471   0.0882403  1.19927   
C  2.47739   0.104743   -1.51296   -1.65323   -1.11468   -1.11415   
C  1.85723  -0.015554   -0.294092   1.4879    -0.979253   4.1168    
C  0.652648 -0.623101    0.420799  -1.022     -0.030713  -2.93764   
C -0.461817  0.117675    0.353506  -0.0230816  0.73904    0.134174  
C -1.85073  -0.213246    0.49567   -0.315909  -1.05735    1.04077   
C -2.90349   0.42899    -0.149609   0.709661   1.35384   -0.572717  
C -4.18673   0.00817748 -0.0136945 -1.07292   -0.844311   0.652759  
C -4.47862  -1.05822     0.85602    1.10569    0.750714  -0.659055  
N -5.81832  -1.50657     0.875332  -0.138259  -0.676322   0.158708  
O -6.49494  -1.27271     1.83382   -0.562427   0.381907   1.0226    
O -6.18235  -2.1499     -0.0737738 -0.199289  -0.257509  -0.827007  
C -3.45316  -1.6857      1.55967   -0.681711   0.177131  -0.640449  
C -2.16449  -1.2774      1.33889    0.10423   -0.128916   0.135886  
C  2.72203   0.192843    0.833918   0.448546   0.516246  -1.2614    
C  4.03544   0.55872     0.674405   0.850946  -0.325715  -0.37409   
H  6.51158   1.02724    -2.7685    -0.113113   0.542399   0.0251564 
H  7.2498    2.25114    -1.7214     0.274577   0.168725   0.0610469 
H  5.53942   2.44638    -2.13465    0.23583   -0.257203  -0.194669  
H  7.82241  -0.0108778  -0.205489  -0.680415   0.785515   0.00506812
H  7.3051    1.49267     0.716317   0.426319  -0.108536   0.0468856 
H  6.51323  -0.0607086   0.956056  -0.179135  -0.201015   0.216956  
H  4.18701   0.484739   -2.7139    -0.0256499  0.0487274 -0.294191  
H  1.91291  -0.2931     -2.36827    0.160429   0.564476   0.0389959 
H  0.584828 -1.69316     0.706601   0.463915   0.764653  -0.5295    
H -0.37839   1.17779     0.276614   0.522966   0.707091  -0.944273  
H -2.77461   1.33006    -0.765597   0.421356  -0.529453   0.214185  
H -5.00968   0.490068   -0.531813   0.212881  -0.0541154  0.0356155 
H -3.66975  -2.5292      2.16835   -0.149596  -0.37074    0.483577  
H -1.35553  -1.76747     1.85223    0.0102044 -0.108863   0.107409  
H  2.2567    0.0277515   1.78568    0.395032   0.175189   0.491414  
H  4.69094   0.625661    1.54501   -0.362761   0.154943  -0.178964  
36
Energy=-231.051389406 Properties=species:S:1:pos:R:3:forces:R:3
C  2.53153    4.80959   -3.24533   0.195869   0.593333  -0.77098   
N  1.90061    3.53945   -3.34246  -0.426017  -0.345863  -0.622487  
C  1.32517    3.08326   -4.60703   0.789899  -0.381628   0.352733  
C  1.90525    2.76092   -2.24672   0.372068  -1.91012    1.35584   
C  1.87892    3.28926   -0.935496  0.219115  -0.920464  -0.549377  
C  1.80379    2.44336    0.150493 -1.06928    0.657359   1.79515   
C  1.84438    1.07172    0.109445 -4.09904   -4.3564    -2.15088   
C  0.806019  -0.0886515  0.842512  3.68009    3.722      1.98249   
C  0.731707  -1.4217     0.72946  -0.0809722 -0.192788  -1.36085   
C  0.550644  -2.46555    1.69774  -0.835373   0.986696   0.844128  
C  0.624647  -3.83334    1.45112   0.0147797 -0.305488  -1.60979   
C  0.497157  -4.7459     2.44773  -0.365641  -0.269748   1.00109   
C  0.210826  -4.31063    3.75438   0.57905   -0.0905482 -1.00599   
N  0.206836  -5.29914    4.76359  -0.545264   0.892167   0.0126909 
O  0.207219  -6.44951    4.43517   0.130725  -1.4631    -0.398024  
O  0.165242  -4.91715    5.90357   0.0514603  0.350707   1.21818   
C  0.0749269 -2.95054    4.02292   0.495371  -0.429533  -0.15933   
C  0.282453  -2.05953    3.00354  -0.186617   0.0784095  0.552494  
C  1.88297    0.519436  -1.21615   0.686421   1.03815    0.171565  
C  1.95302    1.32243   -2.3273   -0.377613   0.468419  -0.344169  
H  3.54913    4.75412   -3.68991  -0.439318   0.300217  -0.0139258 
H  2.63943    5.09312   -2.20774   0.130145   0.165239  -0.0824811 
H  1.90152    5.55579   -3.74908   0.414545   0.0651526 -0.00952761
H  1.8501     2.18266   -5.02761  -0.531699   0.589726   0.509033  
H  0.260863   2.90119   -4.44793   0.0830644 -0.298895  -0.140263  
H  1.43359    3.85196   -5.35252   0.0414432  0.419149  -0.138212  
H  1.78151    4.34448   -0.795366 -0.0209134  0.215232   0.331013  
H  1.52069    2.87588    1.12067   0.375874   0.138376  -0.286267  
H  0.650847   0.388422   1.83228  -0.183572  -0.548141  -0.325181  
H  0.681681  -1.85983   -0.241236  0.737717  -0.144752  -0.950069  
H  0.744658  -4.26       0.445366  0.146079   0.61366    0.278341  
H  0.576475  -5.813      2.26627   0.0175614  0.227221   0.011509  
H -0.080892  -2.6225     5.02141  -0.260913   0.119921   0.550489  
H  0.208866  -1.00338    3.19651  -0.0329033  0.0358239  0.140357  
H  1.84112   -0.551375  -1.2516    0.155839  -0.0713483 -0.57937   
H  1.89374    0.879081  -3.32331   0.13803    0.0518563  0.390081  
36
Energy=-230.938653713 Properties=species:S:1:pos:R:3:forces:R:3
C  6.59722   -0.511252   2.27861      0.535364  -0.334263   0.2439    
N  5.90622    0.103265   1.19896      0.693373   0.914623  -0.331344  
C  6.60216    1.05291    0.331502     0.167216  -0.369999   0.461714  
C  4.63414   -0.274191   0.984206    -1.9776    -0.707957  -1.06126   
C  3.77132   -0.677307   2.02928      0.465554  -0.127767  -0.925645  
C  2.45258   -0.977123   1.76168     -1.09621    0.21507    1.51241   
C  1.8706    -1.01917    0.519004    -1.30924    5.18651   -2.39309   
C  0.345476  -0.277856   0.29785      1.47896   -4.81208    1.17952   
C -0.355952   0.512709  -0.525749     1.60652    0.877151   0.0289998 
C -1.73001    0.498796  -0.940497    -0.595403  -0.809661   1.17926   
C -2.34361    1.41929   -1.7851       1.16789    1.16405   -0.138239  
C -3.64083    1.28744   -2.16205     -1.40478   -0.590493   0.16369   
C -4.41345    0.237386  -1.63364      1.41303    0.57412   -0.115357  
N -5.72294    0.101861  -2.14645     -0.418247  -0.709032   0.112729  
O -6.61769    0.693493  -1.61673     -0.724439   0.793627   0.534968  
O -5.86073   -0.65148   -3.07418      0.046619  -0.459654  -0.73025   
C -3.84348   -0.668127  -0.741671    -0.245909   0.312434  -0.864375  
C -2.51259   -0.541676  -0.443616    -0.189742  -0.18407    0.187837  
C  2.73815   -0.623173  -0.555355    -0.171398  -0.463266   0.831374  
C  4.05675   -0.310764  -0.336138     0.356469   0.35742    0.349147  
H  6.39834   -1.60518    2.27518      0.358118   0.507493   0.00676801
H  6.24128   -0.113803   3.21881      0.0826939  0.113584   0.587927  
H  7.66889   -0.286622   2.18617     -0.298102  -0.335363   0.0800805 
H  7.42944    1.61456    0.844987    -0.684216  -0.926573  -0.28358   
H  6.95946    0.501392  -0.539918     0.436633   0.245718  -0.0997992 
H  5.90808    1.80561   -0.000327918 -0.394481   0.264873  -0.176287  
H  4.10837   -0.618498   3.04198      0.0189217 -0.126732   0.307612  
H  1.75412   -1.02617    2.60915      0.429561  -0.219486  -0.0892296 
H -0.169009  -1.09288    0.847717    -0.711105   0.644375  -0.332474  
H  0.0909683  1.40791   -0.893977     1.01508    0.326374  -0.680723  
H -1.84175    2.32192   -2.16111      0.20712   -0.605517   0.238674  
H -4.11905    1.98874   -2.83836      0.170876  -0.0880984  0.103757  
H -4.41267   -1.49449   -0.392316    -0.371861  -0.374663   0.325986  
H -2.04685   -1.24731    0.222174    -0.0782585 -0.110845   0.0318453 
H  2.26458   -0.585496  -1.51658      0.263514   0.170245  -0.416869  
H  4.6691     0.0697046 -1.15612     -0.242529  -0.312156   0.170322  
36
Energy=-231.242360872 Properties=species:S:1:pos:R:3:forces:R:3
C  6.56689    0.116051   2.12953    0.956402    0.0980621  0.147581 
N  5.9864     0.19089    0.834086   0.264961    0.270458  -0.999676 
C  6.77857    0.62481   -0.316013  -0.460292   -0.624464   0.0409229
C  4.70595   -0.197578   0.70631   -2.1532     -1.17557   -0.759688 
C  3.75649   -0.0484777  1.74334    0.411089   -0.468233  -0.865801 
C  2.43817   -0.390378   1.52957   -0.344359    0.883751   1.32582  
C  1.92942   -0.974194   0.395972  -0.353481    3.92493   -1.68656  
C  0.415199  -0.50081    0.148864   0.563969   -3.79557   -0.0916048
C -0.437543   0.46748   -0.212459   2.73071     0.0151826  0.621522 
C -1.81972    0.429457  -0.593039  -1.2627     -0.992873   0.317958 
C -2.30553    0.820727  -1.83725    1.30849     0.755911  -0.561073 
C -3.61689    0.693344  -2.16336   -1.56491    -0.155635   0.400235 
C -4.52843    0.22235   -1.20104    1.55196     0.190018  -0.231522 
N -5.85643    0.0209426 -1.63917   -0.55843    -0.508189   0.390339 
O -6.66007    0.891899  -1.47544   -0.599424    1.00957    0.114656 
O -6.10661   -1.05461   -2.11645   -0.00161621 -0.712842  -0.44961  
C -4.08216   -0.124547   0.0721228 -0.406459   -0.0433552 -1.02647  
C -2.74042   -0.0492967  0.33702    0.358277    0.0513856  0.196278 
C  2.88483   -1.14315   -0.663441  -1.2786      0.0159355  0.947939 
C  4.20677   -0.812129  -0.498335   0.25922     0.54026    0.498274 
H  7.02976   -0.884689   2.27274    0.124308    0.501547   0.0693086
H  5.8045     0.238627   2.88608    0.175815    0.0266309  0.168755 
H  7.2995     0.92822    2.23514    0.0377741  -0.367605   0.1611   
H  6.40404    0.205618  -1.28942    0.173762    0.6835     1.0578   
H  6.80472    1.71591   -0.321701  -0.0594855   0.0386265 -0.302371 
H  7.78556    0.258469  -0.215067   0.521188   -0.142433   0.147485 
H  4.03617    0.453983   2.64442   -0.171664    0.111272   0.314047 
H  1.68895   -0.0224752  2.24495    0.472825   -0.325651   0.0606095
H  0.0432733 -1.53702    0.287598  -1.22976     0.466626  -0.639429 
H -0.125834   1.48522   -0.151145   0.814516    0.776094  -0.455132 
H -1.68024    1.29137   -2.60892    0.121846   -0.444555   0.555112 
H -3.99848    0.975166  -3.13952    0.160441   -0.0523957  0.142756 
H -4.76287   -0.53688    0.77605   -0.402621   -0.0815029  0.457607 
H -2.37211   -0.338617   1.30591    0.0116956  -0.0927523  0.135311 
H  2.47293   -1.53149   -1.57403    0.273758   -0.057835  -0.473094 
H  4.89188   -0.869763  -1.34651   -0.446006   -0.318299   0.270618 
36
Energy=-234.071545902 Properties=species:S:1:pos:R:3:forces:R:3
C  6.4945    0.747873 -2.06032   0.0351867  -0.163973    0.252259  
N  5.20887   0.959522 -2.6745    0.173505   -0.0488678  -0.0596983 
C  5.15716   1.4175   -4.04322   0.357636    0.100595    0.174173  
C  4.06392   0.79488  -1.9491   -0.298287   -0.0179567   0.0108326 
C  3.95242  -0.20422  -0.97186  -0.221278   -0.0404377   0.122916  
C  2.78216  -0.405427 -0.279163  0.1349      0.113874   -0.17086   
C  1.65322   0.380544 -0.520956 -0.259138   -0.170977    0.0892322 
C  0.396091  0.205074  0.156846 -0.377998   -0.0728842   0.167553  
C  0.115461 -0.65125   1.17036  -0.0528351   0.266081   -0.324147  
C -1.1642   -0.798333  1.82649   0.0261292   0.091856    0.124823  
C -2.34004  -0.15293   1.39217   0.503717   -0.203614   -0.0880185 
C -3.51995  -0.324579  2.06235   0.00468977  0.106268   -0.0364044 
C -3.55739  -1.12723   3.19306  -0.272153   -0.185097    0.361984  
N -4.80452  -1.29735   3.87191   0.0316792  -0.126701    0.215533  
O -5.76208  -0.682113  3.44157  -0.127247   -0.0327431   0.0703654 
O -4.8448   -2.04197   4.8403    0.0613688   0.207546   -0.289868  
C -2.41856  -1.77458   3.66267  -0.0745133  -0.09897     0.0567029 
C -1.24124  -1.60747   2.98055   0.0991396   0.0731887  -0.392797  
C  1.76268   1.37231  -1.49904  -0.0527875   0.466495   -0.0112559 
C  2.93515   1.60089  -2.17729   0.019314   -0.172821    0.15486   
H  7.10158   1.6366   -2.19501   0.291741    0.183079   -0.277783  
H  7.04722  -0.13227  -2.43538  -0.284794    0.261303   -0.0565077 
H  6.37602   0.643697 -0.976472 -0.0777188  -0.112155   -0.219992  
H  4.13829   1.34939  -4.39354  -0.246731    0.152507   -0.0722568 
H  5.53976   2.4476   -4.17486  -0.146078   -0.308829    0.11914   
H  5.74097   0.750528 -4.68213   0.226731    0.00238851  0.0826416 
H  4.76513  -0.872681 -0.766818  0.308857   -0.0611694  -0.0470388 
H  2.73957  -1.20748   0.43202  -0.0166802  -0.123018    0.174083  
H -0.397608  0.857163 -0.211163  0.189086   -0.151856    0.110781  
H  0.905498 -1.28115   1.55138   0.00112962 -0.0358929   0.0615215 
H -2.31968   0.449811  0.500653  0.00257967  0.067607   -0.0227826 
H -4.42189   0.160046  1.7351   -0.144483    0.0410097  -0.0481174 
H -2.48954  -2.40359   4.54242   0.0129971   0.107433   -0.121836  
H -0.355897 -2.12876   3.30236   0.112426   -0.00222774  0.0995653 
H  0.916111  2.03063  -1.67834   0.120808   -0.142339   -0.00807014
H  3.0103    2.43984  -2.8447   -0.0608974   0.0313003  -0.201535  
36
Energy=-233.682352221 Properties=species:S:1:pos:R:3:forces:R:3
C  3.29869   1.4316    -5.13447   0.031269   0.799904    0.12084   
N  3.95637   0.901538  -3.96686   0.248273  -0.0158907  -0.37364   
C  5.37143   0.6229    -4.04991  -0.123844  -0.268631    0.242498  
C  3.23776   0.598686  -2.8461   -0.0365958 -0.111921    0.325838  
C  2.16865   1.40031   -2.4218   -0.0627997 -0.0713256   0.172032  
C  1.4794    1.1264    -1.26432   0.0585181 -0.163499   -0.0737739 
C  1.81674   0.0341985 -0.461822 -0.129576  -0.0828183   0.0429814 
C  1.13501  -0.335545   0.751229 -0.65198   -0.00831801  0.977456  
C -0.114929  0.026552   1.13308  -0.811532   0.871234   -0.615249  
C -0.90657  -0.2408     2.3265    1.47215   -1.00503     0.624151  
C -1.93095   0.527302   2.91681   0.514807  -0.134603   -1.07113   
C -2.4902    0.150102   4.10666  -0.0111933 -0.0625886   0.00886449
C -2.0323   -0.990253   4.75015  -0.0264915 -0.236805    0.343489  
N -2.63787  -1.36803    5.98938   0.118646  -0.187014    0.200025  
O -3.63989  -0.765686   6.32665  -0.023564  -0.0391891   0.107687  
O -2.12346  -2.26532    6.64063  -0.136829   0.263433   -0.272769  
C -1.0163   -1.77183    4.2085   -0.0334422 -0.185124    0.133407  
C -0.46711  -1.39479    3.01037  -0.317037   0.0331793   0.237556  
C  2.886    -0.761159  -0.881722  0.140978  -0.362925   -0.0384286 
C  3.56355  -0.513569  -2.05074  -0.166438   0.194129    0.0284861 
H  2.22446   1.36042   -5.00222  -0.128385  -0.294103   -0.0925345 
H  3.57886   0.974085  -6.10039   0.119929  -0.0952659   0.644548  
H  3.51005   2.50495   -5.18784   0.136499   0.160809   -0.351576  
H  5.50418  -0.209166  -4.72481   0.416645  -0.265742   -0.562582  
H  5.99135   1.481     -4.37267  -0.575294  -0.226279    0.0485939 
H  5.73553   0.283348  -3.07727  -0.0384702  0.289727   -0.035875  
H  1.88484   2.27964   -2.96549   0.0368157  0.16829    -0.266601  
H  0.693301  1.79295   -0.9666   -0.207304   0.0905756   0.117184  
H  1.73055  -0.95041    1.4279   -0.119056   0.101849   -0.138891  
H -0.714441  0.615773   0.455203  0.21114    0.379626   -0.456347  
H -2.30582   1.39823    2.40742   0.0623421  0.175176   -0.0794473 
H -3.27482   0.727457   4.56107  -0.111626   0.0747977   0.0531486 
H -0.693529 -2.66285    4.73438  -0.0543696  0.127019   -0.0485148 
H  0.293208 -2.00455    2.55294   0.0170523 -0.0416698   0.0681821 
H  3.14377  -1.64493   -0.303179 -0.0141525  0.170744   -0.0722727 
H  4.30919  -1.20803   -2.3923    0.194919  -0.0417519   0.0526682 
36
Energy=-232.733675735 Properties=species:S:1:pos:R:3:forces:R:3
C  6.00443   -3.16841   -1.20177     0.575497    0.164532   -0.553949   
N  5.6564    -1.9097    -0.59172     0.767454   -0.728159   -0.143127   
C  6.70364   -1.0839    -0.0371022  -0.0330507   0.00213589  0.105766   
C  4.33976   -1.57196   -0.462796   -0.454849    0.320738    0.204819   
C  3.40425   -1.87335   -1.4626     -0.0492575   0.0372889   0.298751   
C  2.08942   -1.48596   -1.35774    -0.627309    0.333665    0.404572   
C  1.63041   -0.774809  -0.246753    1.09744     2.0812      0.937976   
C  0.368966  -0.0633928 -0.00526529 -1.99258    -0.665453   -0.854349   
C -0.0577167  1.18373    0.313918    2.00407    -1.10315    -1.29655    
C -1.41539    1.70021    0.357638   -1.41232    -0.441101    0.822718   
C -2.14891    2.34508   -0.659168    1.25463    -0.678942    0.352269   
C -3.44792    2.72051   -0.453215   -0.333802    0.257115    0.349236   
C -4.04551    2.48175    0.775625    0.146749   -0.184676    0.0933857  
N -5.40765    2.87559    0.961582   -0.98803     0.0691299   0.260873   
O -5.66272    4.06152    0.866042    0.125033   -0.267454   -0.124622   
O -6.23665    2.012      1.20825     0.638528    0.36081    -0.0460666  
C -3.35527    1.85757    1.81027    -0.589659    0.0929224  -0.0651681  
C -2.05705    1.47376    1.59436     0.242348    0.0253688  -0.540115   
C  2.56412   -0.46939    0.746794    0.546353   -0.246441    0.36447    
C  3.87381   -0.875754   0.665937   -0.00317939 -0.271665   -0.187989   
H  5.57642   -3.18861   -2.19822    -0.154743   -0.360213   -0.254259   
H  5.7095    -4.08449   -0.658964   -0.0841996   0.522916    0.071005   
H  7.08859   -3.19331   -1.35534    -0.136092   -0.094435    0.174304   
H  6.47504   -0.911307   1.00376     0.401377    0.0369269   0.571685   
H  7.7174    -1.51566   -0.140473   -0.765124    0.0380443   0.0265853  
H  6.69931   -0.100759  -0.513864    0.0483814   0.0441013  -0.201109   
H  3.69706   -2.37722   -2.36246     0.114835   -0.164941   -0.113345   
H  1.42333   -1.71043   -2.16818    -0.264837   -0.0263633  -0.183443   
H -0.375498  -0.842738  -0.175563   -0.843673    0.45632    -0.0786856  
H  0.67657    1.96187    0.460347    0.353343    0.110423    0.000952082
H -1.6962     2.50859   -1.62189     0.137582    0.0119809  -0.0785252  
H -4.01561    3.20833   -1.2247     -0.0554477   0.0563597  -0.146961   
H -3.85962    1.67676    2.75239     0.0960028   0.00573865 -0.110035   
H -1.51536    0.95475    2.36658     0.0656148   0.0179498   0.0973726  
H  2.22846    0.04307    1.64509     0.0852681  -0.0113211  -0.22469    
H  4.53485   -0.713442   1.49756     0.0876384   0.198644    0.0662507  
36
Energy=-233.131359763 Properties=species:S:1:pos:R:3:forces:R:3
C -1.60492  -3.33276    -3.74864  -0.480826   0.530671  -0.141986  
N -0.223776 -2.93697    -3.64057  -0.238951  -0.557006  -1.00248   
C  0.727549 -3.57772    -4.51867   0.281282   0.115632   0.184291  
C  0.17488  -2.04224    -2.68939   0.176885   0.32502    0.234646  
C -0.624856 -0.947796   -2.33128   0.236609  -0.0889565 -0.0462135 
C -0.200636 -0.0168547  -1.41301   0.530068   0.17853    0.503212  
C  1.04812  -0.12439    -0.796756  0.0413663 -1.2763     0.013434  
C  1.66336   0.684828    0.240858 -0.263169   1.95184    1.30667   
C  1.39662   0.747807    1.56907  -0.952943  -1.0202    -0.044217  
C  1.84688   1.63536     2.63316   1.28427    1.01166   -1.07457   
C  1.21878   1.97607     3.84856  -0.0390609 -0.980204  -0.988505  
C  1.76587   2.91523     4.67889   0.131708   0.283623  -0.00536761
C  2.94171   3.55398     4.31342   0.206673   0.0717033  0.0122308 
N  3.49817   4.52539     5.20327   0.440472   0.382698   0.259001  
O  2.72306   5.28076     5.75937   0.0369082 -0.183955   0.0179269 
O  4.71058   4.54993     5.356    -0.525247  -0.0798481 -0.267496  
C  3.58933   3.25601     3.1183    0.295303   0.0866921  0.286374  
C  3.04208   2.30605     2.29527  -0.0902937  0.0503372  0.384261  
C  1.84745  -1.21191    -1.15812   0.0690382 -0.290237   0.0695097 
C  1.42242  -2.16337    -2.05313  -0.302521   0.0213129 -0.25326   
H -1.97999  -3.61436    -2.77061  -0.0873369 -0.333081   0.26437   
H -1.81022  -4.14692    -4.46684   0.511963   0.451314   0.386925  
H -2.19627  -2.45849    -4.04117  -0.23285   -0.0925342 -0.299362  
H  1.13444  -4.43081    -3.99702   0.264305  -0.784992  -0.12375   
H  0.308858 -3.88908    -5.49467  -0.0515662  0.269333   0.682084  
H  1.57053  -2.90798    -4.70504  -0.115274   0.127713  -0.0950958 
H -1.57528  -0.779139   -2.79777  -0.212596  -0.11033   -0.116365  
H -0.836504  0.821078   -1.20225  -0.132251   0.214813   0.207759  
H  2.34134   1.42241    -0.191497  0.0496556  0.0199099  0.165932  
H  0.744027  0.00498367  2.00317  -0.546211  -0.309954  -0.359516  
H  0.320276  1.46392     4.14675  -0.166855  -0.06239   -0.0517026 
H  1.29592   3.17734     5.60942  -0.076588   0.0210446  0.134962  
H  4.51297   3.76708     2.87262  -0.11553   -0.0603116  0.0388192 
H  3.54534   2.03109     1.38409   0.0375677  0.0933208 -0.00793989
H  2.80549  -1.34883    -0.662528 -0.144166   0.0501756 -0.10982   
H  2.02109  -3.03916    -2.2249    0.180164  -0.0270425 -0.164763  
36
Energy=-232.911563643 Properties=species:S:1:pos:R:3:forces:R:3
C  1.10364   -5.7314    0.335492   0.177251   -0.485216   0.178525  
N  2.14398   -4.78509   0.0220899 -0.321897   -0.218865  -0.236261  
C  3.51818   -5.2148   -0.0912796 -0.279093   -0.31499    0.483446  
C  1.82254   -3.46304  -0.0922091 -0.0100286   0.708875  -0.0619853 
C  0.605201  -3.05022  -0.651932   0.339128    0.165195   0.00584994
C  0.304014  -1.71907  -0.816778   0.262039    0.888687  -0.0100342 
C  1.20114   -0.720469 -0.4312     1.15733    -0.432851   1.31032   
C  1.1337     0.737889 -0.438649  -1.92512     1.63368   -0.656722  
C  0.836852   1.64389   0.525873  -0.00367076 -2.12283   -0.610441  
C  0.521489   3.05066   0.383434   0.612434    1.3588    -0.778182  
C -0.604034   3.55194  -0.301917   0.647734   -0.990394   0.461167  
C -0.77523    4.89797  -0.474254   0.0565831   0.52916    0.143759  
C  0.177909   5.7798    0.0136538  0.0198905  -0.280647   0.175535  
N -0.0314592  7.18215  -0.172721  -0.183547    1.16289    0.0097848 
O  0.649991   7.73898  -1.01307   -0.097266   -0.204737   0.245561  
O -0.870029   7.74518   0.51551    0.420308   -0.572244  -0.393556  
C  1.30891    5.32792   0.686822  -0.240985    0.536573  -0.107649  
C  1.46962    3.97835   0.866048  -0.496295   -0.629364   0.0349872 
C  2.41673   -1.13213   0.121159   0.0969325  -0.302359   0.441365  
C  2.71659   -2.45835   0.316607  -0.173266   -0.351234  -0.148629  
H  1.4147    -6.70037  -0.0398268 -0.153647   -0.267913  -0.280247  
H  0.100971  -5.4907   -0.061427   0.73947     0.0141761  0.129122  
H  1.02323   -5.85705   1.42055   -0.185122    0.123836   0.184981  
H  3.97146   -4.72767  -0.941391   0.256165    0.383582  -0.142745  
H  4.11332   -5.02419   0.82211   -0.174615   -0.0692031 -0.28294   
H  3.55089   -6.28592  -0.30464   -0.0919533   0.0263182  0.170724  
H -0.110468  -3.76331  -1.01066   -0.111342   -0.170432  -0.0261099 
H -0.625963  -1.45857  -1.28386   -0.290007    0.17939   -0.0282562 
H  1.2052     1.07968  -1.47242   -0.109758    0.482677   0.0674596 
H  0.788211   1.31207   1.55234   -0.0112862  -0.267442   0.193119  
H -1.35787    2.87174  -0.65909    0.0250917  -0.155389  -0.100843  
H -1.63281    5.28857  -0.991392  -0.167774    0.0181841 -0.0569167 
H  2.02555    6.04789   1.06462   -0.0482263  -0.143911  -0.0547413 
H  2.31676    3.60728   1.41723    0.142157   -0.0388217 -0.0300724 
H  3.11702   -0.378626  0.473343  -0.105604   -0.1403    -0.113004  
H  3.61477   -2.73047   0.840181   0.227998   -0.0528696 -0.116367  
36
Energy=-233.282106378 Properties=species:S:1:pos:R:3:forces:R:3
C  1.79984   -1.47988   -5.56473   0.238166   -0.0614133  -0.457491 
N  2.37324   -0.449588  -4.73668  -0.621019    0.264068   -0.156288 
C  3.452      0.375644  -5.22911   0.306103   -0.472044    0.327034 
C  1.91046   -0.291304  -3.46192  -0.127055    0.200562    0.599907 
C  0.556483  -0.471449  -3.14581   0.214716    0.18246     0.234379 
C  0.0805127 -0.259622  -1.87364   0.031974    0.413498    0.809803 
C  0.929474   0.144115  -0.8407    1.91341    -0.2422      0.282248 
C  0.744657   0.424827   0.584398 -2.31006    -0.178528    0.670704 
C  1.1808    -0.165313   1.72491  -0.170842    0.113225   -1.423    
C  0.699704   0.0854493  3.06531   0.1124      0.717046    0.423363 
C -0.607043   0.531138   3.35092   0.503624   -0.261231   -0.513874 
C -0.990284   0.794467   4.63722  -0.0419382   0.0236411   0.0589333
C -0.0784844  0.639866   5.67109  -0.154638    0.0716353   0.248395 
N -0.509578   0.916251   7.00635  -0.148479    0.0587868   0.23574  
O  0.336149   0.878771   7.8804   -0.0767249   0.0195041   0.0817902
O -1.68924    1.16931    7.20185   0.453849   -0.0892     -0.14574  
C  1.22424    0.212295   5.43318  -0.0575238  -0.0345385   0.217372 
C  1.59937   -0.0605414  4.14317  -0.264651   -0.241087   -0.446257 
C  2.27771    0.329313  -1.15722   0.544387   -0.481901   -0.318548 
C  2.76952    0.0933861 -2.41795  -0.164743   -0.0208804  -0.322842 
H  1.97621   -1.20839   -6.59997  -0.25895     0.0722581  -0.309295 
H  0.721586  -1.66934   -5.41545   0.653706    0.297769    0.0143818
H  2.33821   -2.4227    -5.42034  -0.0639124  -0.193596    0.190456 
H  3.5326     0.235582  -6.29651  -0.0977907   0.176972   -0.333045 
H  3.35538    1.45186   -4.9899   -0.263289   -0.588146   -0.0213641
H  4.39175    0.0131745 -4.80558   0.309941    0.163884    0.0344403
H -0.158435  -0.736951  -3.89932  -0.0858615  -0.0892886  -0.157319 
H -0.970698  -0.376431  -1.69422  -0.278611   -0.112519    0.173104 
H -0.0276613  1.19234    0.655533 -0.106475    0.0136062   0.572848 
H  1.96126   -0.908705   1.65895   0.116699   -0.107911   -0.0813627
H -1.32407    0.627439   2.55397   0.00123747  0.0396419  -0.131779 
H -1.98596    1.13005    4.86403  -0.150542    0.0236202   0.0586068
H  1.90466    0.091299   6.26808  -0.0897679   0.0417658  -0.13101  
H  2.58998   -0.429494   3.93895   0.145207    0.0439876  -0.0190866
H  2.97222    0.598861  -0.365251 -0.136084    0.00518528 -0.185169 
H  3.82814    0.144775  -2.59565   0.123545    0.231368   -0.0800374
36
Energy=-233.14468581 Properties=species:S:1:pos:R:3:forces:R:3
C -0.620205 -4.30728  -3.54812   -0.0326719  0.152694   -0.825982  
N  0.578703 -3.55587  -3.27316   -0.143594  -0.110151   -0.429905  
C  1.78782  -3.82633  -4.01619    0.162022  -0.39095     0.596252  
C  0.584694 -2.64783  -2.25353    0.0870455  0.411676    0.487181  
C -0.529149 -1.83992  -1.98471    0.248539  -0.0486267   0.255717  
C -0.504781 -0.888041 -0.993161   0.32745    0.312977    0.567998  
C  0.63411  -0.687092 -0.210053   2.00349    0.432049   -1.15867   
C  0.964966  0.39938   0.716572  -1.61559    0.846161    1.10049   
C  1.82755   1.44348   0.787683  -1.10569   -1.35531    -0.949128  
C  1.84417   2.46463   1.8133     0.304474   0.217042    0.738699  
C  0.704013  2.98406   2.45985    0.383031  -0.780495   -0.528584  
C  0.827544  3.91637   3.45299    0.100183   0.157612    0.22376   
C  2.08688   4.3707    3.81606    0.191925   0.142317    0.0204162 
N  2.1903    5.34127   4.86124    0.228887   0.515374    0.321548  
O  1.46724   5.1963    5.82912   -0.0240962  0.0380966  -0.180869  
O  2.98929   6.25701   4.73126   -0.218811  -0.549826   -0.0484675 
C  3.23807   3.89285   3.19722   -0.0211594  0.326087    0.167098  
C  3.10869   2.95052   2.21002   -0.413719  -0.23593    -0.28058   
C  1.74605  -1.48826  -0.481987   0.207208  -0.481916   -0.0671909 
C  1.72369  -2.46152  -1.45113   -0.322665  -0.161709   -0.0838573 
H -1.46738  -3.63303  -3.48327   -0.271667  -0.142393    0.16432   
H -0.809019 -5.19293  -2.91503    0.366336   0.357425    0.00551013
H -0.591778 -4.6315   -4.59391    0.0233505 -0.166214    0.118257  
H  1.53039  -4.39323  -4.89812   -0.0639258  0.0562404  -0.377537  
H  2.36854  -2.92639  -4.29491   -0.560933  -0.267167    0.239017  
H  2.42942  -4.47639  -3.41646    0.398696  -0.0755879  -0.0274139 
H -1.42065  -1.90973  -2.57608   -0.167862  -0.066909   -0.110195  
H -1.37185  -0.271965 -0.853428  -0.194603   0.223417    0.111771  
H  0.237662  0.266869  1.51912    0.0884015  0.681302    0.510955  
H  2.53288   1.5897   -0.0168335  0.216029  -0.107625   -0.029595  
H -0.272501  2.61475   2.19803   -0.0705293 -0.0175126  -0.151644  
H -0.036278  4.31394   3.95418   -0.132299   0.0460204   0.0929231 
H  4.20555   4.26252   3.51656   -0.128312  -0.053461   -0.0636021 
H  3.98692   2.53779   1.74365    0.0984038 -0.00260022 -0.0773661 
H  2.63215  -1.38774   0.140045  -0.133853   0.0697118  -0.181452  
H  2.56099  -3.12659  -1.55844    0.186508   0.0281811  -0.149878  
36
Energy=-233.839929119 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76926   1.17873    -0.325212    0.717382    0.0481852   0.365397  
N  6.10936  -0.0586728   0.00763665 -0.0153625   0.239632   -0.125708  
C  6.89898  -1.23362     0.295356   -0.221612   -0.0677309  -0.13968   
C  4.74557  -0.110148   -0.0329253  -0.363227   -0.25442     0.090002  
C  3.9583    0.97272     0.383289   -0.171475   -0.0204138  -0.0190203 
C  2.58545   0.90192     0.39364     0.116239   -0.123893   -0.106067  
C  1.91692  -0.255222   -0.0123075  -0.0868431  -0.00980534 -0.0865809 
C  0.485172 -0.400517   -0.0357276  -0.849449    0.112778    0.40493   
C -0.442342  0.584763    0.0548294   0.676436   -0.324235    0.337669  
C -1.87991   0.431398    0.106009   -0.471531   -0.353019   -0.44614   
C -2.52992  -0.604169    0.808062    0.654863    0.343852   -0.202768  
C -3.89115  -0.730653    0.764959   -0.0788381  -0.0702381  -0.046717  
C -4.64005   0.157699    0.00723612 -0.324676   -0.134737   -0.00127008
N -6.06175   0.00457987 -0.0143084  -0.195665   -0.107617    0.0061442 
O -6.71027   0.920431   -0.484688   -0.1083     -0.0315816  -0.0270528 
O -6.54871  -1.02181     0.436535    0.243849    0.351376   -0.122146  
C -4.03878   1.18791    -0.70946    -0.201032    0.0857486   0.0797448 
C -2.67507   1.3163     -0.653704    0.345236   -0.0271171   0.437155  
C  2.70176  -1.33635    -0.421471    0.021447   -0.252341   -0.328899  
C  4.07307  -1.26723    -0.462763   -0.047887    0.199109    0.127984  
H  6.85457   1.76131     0.585746    0.0195554   0.606378    0.214704  
H  6.29955   1.79687    -1.1114     -0.0901834  -0.62552     0.369656  
H  7.80052   0.964788   -0.625814   -0.168661   -0.0701156  -0.185859  
H  7.18449  -1.67692    -0.646671    0.603133   -0.371546   -0.382966  
H  7.79493  -1.04242     0.916256   -0.524777    0.236098   -0.353653  
H  6.28159  -1.97788     0.804085    0.00954267  0.224872    0.148341  
H  4.40586   1.87535     0.74978     0.285655    0.165543   -0.0102646 
H  2.03194   1.7464      0.756073   -0.165932    0.171591    0.0408063 
H  0.143728 -1.43348    -0.119504   -0.0345464   0.243067   -0.0659191 
H -0.106861  1.60945     0.114715    0.0680455   0.116932   -0.188997  
H -1.95391  -1.27921     1.4172      0.14423    -0.0599672  -0.00121402
H -4.39487  -1.51442     1.30107    -0.100298   -0.0891016   0.100471  
H -4.65806   1.87005    -1.28028     0.0979246  -0.119675    0.0562941 
H -2.191     2.12854    -1.16854     0.0613966   0.0314679  -0.145107  
H  2.21066  -2.23507    -0.786633    0.0734514   0.13247     0.103696  
H  4.63564  -2.08091    -0.882704    0.0819113  -0.196022    0.103035  
36
Energy=-233.088709966 Properties=species:S:1:pos:R:3:forces:R:3
C  6.41256   0.767175  -2.69191   0.067644  -0.227821   0.138605  
N  5.0433    1.20126   -2.79945   0.238836   0.0723437 -0.120681  
C  4.69995   2.17971   -3.80473   0.366168  -0.0277459  0.0626909 
C  4.10597   0.742235  -1.91916  -0.373695  -0.0750148  0.131789  
C  4.14115  -0.570929  -1.42927  -0.169608   0.154973   0.147095  
C  3.1675   -1.05012   -0.585338 -0.710516  -0.0137681  0.496561  
C  2.10062  -0.245255  -0.179567 -1.98378    1.91329   -0.867445  
C  0.84425  -0.493019   0.548262  0.385134  -2.27619    1.26181   
C -0.368699  0.0826041  0.73976   1.49366    1.02728   -0.810205  
C -1.47905  -0.266175   1.61082   0.0617499 -1.6646     0.643585  
C -1.94139   0.44736    2.7355    0.576384   0.134806  -1.08166   
C -2.92185  -0.0697545  3.5368   -0.125466  -0.117501   0.0519749 
C -3.45474  -1.31833    3.25175  -0.189261  -0.243591  -0.00524834
N -4.48463  -1.83362    4.09964  -0.251427  -0.334948   0.0927656 
O -4.63965  -1.29463    5.17949  -0.0847285 -0.0537174 -0.0522863 
O -5.14793  -2.78029    3.70249   0.327329   0.359467   0.0913784 
C -3.02054  -2.06125    2.15811  -0.370587  -0.0480774  0.0719724 
C -2.04532  -1.53307    1.35234   0.100505   0.361167   0.0675297 
C  2.06251   1.06155   -0.672553  0.735043   0.844985  -0.381337  
C  3.0447    1.5598    -1.49354   0.137204  -0.0876517  0.108287  
H  7.05975   1.6376    -2.69655   0.216038   0.255205  -0.27034   
H  6.73891   0.0652078 -3.4803   -0.23145    0.257238   0.108237  
H  6.57785   0.292732  -1.71867  -0.15803   -0.0467753 -0.193212  
H  3.63587   2.35728   -3.76411  -0.177639   0.190234   0.0388962 
H  5.25208   3.13263   -3.69555  -0.179524  -0.342634   0.0781322 
H  4.90102   1.77904   -4.80118   0.245116  -0.0437441 -0.0616934 
H  4.90643  -1.25666   -1.73502   0.25704   -0.0387727 -0.11467   
H  3.22255  -2.07375   -0.26905  -0.0427532 -0.299194   0.157237  
H  1.07955  -1.40923    1.09214  -0.826767  -0.251285   0.543185  
H -0.612269  0.976619   0.185214  0.196563   0.429764  -0.187195  
H -1.54804   1.42723    2.94442   0.169346   0.0823137  0.0218813 
H -3.28326   0.469809   4.39336  -0.0566072  0.0801446  0.117029  
H -3.46947  -3.02766    1.96019   0.0638266  0.127325   0.0427216 
H -1.72077  -2.07214    0.478731  0.126678  -0.0926405 -0.0117041 
H  1.27004   1.72714   -0.339101  0.246273  -0.145916  -0.171145  
H  3.03575   2.59943   -1.76559  -0.0786981  0.141054  -0.144538  
36
Energy=-233.179214059 Properties=species:S:1:pos:R:3:forces:R:3
C -4.02568   -2.69795   -0.456494 -0.620649     0.375677    0.402247 
N -3.33699   -1.54033   -0.969356 -0.115977    -0.445599   -0.284454 
C -3.96934   -0.713106  -1.97037  -0.160483    -0.63623    -0.412113 
C -2.04983   -1.29047   -0.588538  0.482795     0.139873   -0.016019 
C -1.615     -1.52411    0.723697  0.318004     0.0642384  -0.185591 
C -0.334233  -1.22214    1.12155   0.695107     0.20404    -0.0724443
C  0.589219  -0.669317   0.231415  0.0473286    2.18528    -1.56323  
C  1.91649   -0.064702   0.420754  0.870112    -1.35801     1.75268  
C  2.63659    0.999109  -0.014021 -1.37847     -1.03431    -0.407477 
C  4.00644    1.32675    0.316741  0.496675    -0.00461954  0.72144  
C  5.03967    0.371451   0.404174 -0.812679     0.190979   -0.170078 
C  6.30023    0.738301   0.787837  0.214375     0.0993695  -0.0139923
C  6.56174    2.06119    1.11304   0.149436     0.228665    0.145301 
N  7.88905    2.42118    1.50516   0.283904     0.275943    0.261317 
O  8.80518    1.78287    1.02153  -0.0517106   -0.0227825   0.087391 
O  8.03489    3.34014    2.2977   -0.197113    -0.272255   -0.378964 
C  5.56928    3.03465    1.05065   0.24864      0.039675    0.093816 
C  4.31045    2.66303    0.654984 -0.262573    -0.398584   -0.449274 
C  0.153967  -0.431057  -1.07473  -0.586562    -0.266282   -0.702164 
C -1.11448   -0.754893  -1.49083   0.000850652 -0.191138    0.172515 
H -3.55642   -2.99686    0.47462   0.100626    -0.282659   -0.119743 
H -4.09264   -3.57218   -1.12884   0.239453     0.453521   -0.0442245
H -5.04211   -2.3969    -0.181067 -0.13627     -0.136979   -0.135174 
H -4.22789    0.239589  -1.53336   0.105601     0.554961    0.0686932
H -3.35013   -0.56429   -2.87549  -0.335557    -0.0709956   0.445713 
H -4.91357   -1.1725    -2.2725    0.164059    -0.105461   -0.0709655
H -2.28386   -1.90455    1.47019  -0.168041    -0.0889555   0.124982 
H -0.0642575 -1.38692    2.14665   0.162188    -0.0160199   0.28444  
H  2.37664   -0.751098   1.13331   0.84307      0.423585    0.280132 
H  2.175      1.69221   -0.701522 -0.220279     0.213879    0.0322579
H  4.8461    -0.65067    0.127918 -0.134175    -0.104039    0.0392503
H  7.09468    0.0171207  0.852496  0.141673    -0.0955389  -0.0212405
H  5.81456    4.06038    1.3004   -0.0550638   -0.149876   -0.0049068
H  3.53612    3.40526    0.562009 -0.10888      0.0755758   0.0656115
H  0.862237  -0.0442141 -1.80337  -0.190866    -0.0191281   0.172301 
H -1.37741   -0.654469  -2.52799  -0.0285477    0.174204   -0.0980331
36
Energy=-233.42857014 Properties=species:S:1:pos:R:3:forces:R:3
C  3.19325     3.43375   4.24973    0.631082  -0.767906   -0.373391  
N  2.11871     3.56902   3.29921   -0.462784   2.44527     1.20731   
C  1.78845     4.9397    2.97191   -0.312771   0.678726    0.679795  
C  1.76055     2.59143   2.41891    0.345356  -0.646445   -0.87772   
C  2.72463     2.05394   1.54563   -0.618983  -0.543086   -0.170348  
C  2.37597     1.03567   0.678717  -0.344568   0.482036   -0.0476127 
C  1.048       0.563967  0.586337   0.653989   0.176325    0.37569   
C  0.614045   -0.490069 -0.282884  -1.03502    0.473735    0.165788  
C  1.36568    -1.26558  -1.05876    0.29936   -0.599722   -0.344318  
C  0.851492   -2.28087  -1.95995   -0.0968384  0.463965   -0.0811976 
C -0.496244   -2.64664  -2.05401   -0.300743  -0.21877     0.37753   
C -0.905631   -3.5978   -2.95987   -0.619282  -0.418531    0.00139582
C -0.00506378 -4.18479  -3.84283    0.49429   -0.0976821   0.24445   
N -0.425965   -5.21637  -4.73228    0.514702  -0.352222   -1.00424   
O -1.57299    -5.63752  -4.65344    0.677122   0.219425   -0.0288099 
O  0.412095   -5.61104  -5.56065   -1.10557    0.311754    0.975204  
C  1.34601    -3.82027  -3.78351   -0.524122   0.215644    0.375535  
C  1.73372    -2.87892  -2.85731   -0.0151821 -0.0988783  -0.314764  
C  0.100086    1.16665   1.40641    0.633044   0.566361    0.205463  
C  0.438792    2.17897   2.29167    0.120502  -0.900237   -0.605063  
H  2.8701      2.79668   5.06578   -0.286412   0.138662    0.542226  
H  3.6407      4.36676   4.64342   -0.621891  -0.450752   -0.498231  
H  3.96407     2.83845   3.77003    0.727885   0.0498558  -0.049911  
H  0.995216    4.99029   2.23173   -0.122002  -0.145756    0.0381646 
H  1.46353     5.52717   3.87859    0.169482  -0.653019   -0.651627  
H  2.64776     5.48925   2.55505    0.0458467 -0.188226    0.00195917
H  3.70072     2.51481   1.52166    0.0944444 -0.276542    0.0565977 
H  3.08359     0.704231 -0.0504759  0.371319  -0.234295   -0.129282  
H -0.478302   -0.582299 -0.309569   0.404501  -0.10553    -0.0199242 
H  2.44179    -1.13293  -1.01163   -0.0925688 -0.198135   -0.199629  
H -1.22211    -2.25026  -1.35258    0.104739  -0.00584584 -0.17731   
H -1.93194    -3.98262  -2.99171    0.358363   0.417789    0.0489737 
H  2.06597    -4.28594  -4.4142     0.227332  -0.19628    -0.404928  
H  2.7418     -2.53803  -2.83888    0.655319  -0.0475985   0.0139364 
H -0.911322    0.851931  1.33444   -0.643725  -0.174567    0.0335147 
H -0.357714    2.53771   2.88523   -0.326214   0.680476    0.634772  
36
Energy=-232.862725523 Properties=species:S:1:pos:R:3:forces:R:3
C  5.05726   4.1899    0.923719  -0.908276   0.0793202  -0.325328  
N  5.19416   2.75864   0.823716   2.07585    0.972998    0.827429  
C  6.33758   2.22708   1.53443    0.438053   0.010611    0.707683  
C  4.14854   1.92606   0.554656  -1.07304   -0.549142    0.366779  
C  2.99168   1.98075   1.35443   -0.132148  -0.538174   -0.549483  
C  1.91395   1.16659   1.06184    0.352098  -0.408356   -0.12822   
C  1.96616   0.215059  0.0195286  0.435872   1.27376     0.0375976 
C  0.882992 -0.642186 -0.364347  -0.105642  -1.2174      0.191094  
C -0.421832 -0.421017 -0.234481   0.367771  -0.0139555   1.5462    
C -1.48633  -1.41728  -0.380982  -0.656974  -0.10629    -0.755449  
C -1.92216  -2.44627   0.461791   0.93479    0.231119    0.111574  
C -2.93734  -3.29037   0.0747839 -0.698482  -0.717158   -0.0236587 
C -3.59494  -3.11542  -1.13854    0.702192   0.559256   -0.61346   
N -4.60523  -4.01865  -1.58204   -1.33331   -1.01259     0.666139  
O -4.49582  -4.55861  -2.67553   -0.0445255  0.715294    0.810841  
O -5.53339  -4.23071  -0.783383   1.22493    0.208191   -1.09636   
C -3.19199  -2.07958  -1.99086    0.140631  -0.483731    0.569279  
C -2.1628   -1.25901  -1.58869   -0.539518  -0.128189    0.06629   
C  3.15013   0.129285 -0.705138   0.231175   0.494006    0.67608   
C  4.23395   0.950281 -0.432219  -0.992779  -0.218163   -0.0111083 
H  5.5568    4.63632   0.0708492  0.611105   0.305416   -0.0608198 
H  5.38878   4.67546   1.86183   -0.0960721 -0.524293   -0.354083  
H  4.01351   4.42821   0.743504  -0.36966    0.164876    0.284506  
H  7.09597   1.85255   0.853115   0.263495   0.00908213 -0.181201  
H  6.81644   2.9944    2.20875   -0.543146  -0.574408   -0.802016  
H  6.05843   1.38793   2.19178   -0.103613   0.12848    -0.166782  
H  3.01164   2.60729   2.23351   -0.222013   0.1393     -0.133807  
H  1.08186   1.13926   1.73204   -0.465259   0.14595     0.150532  
H  1.24053  -1.60991  -0.735984  -0.345044   0.21607    -0.0083855 
H -0.732863  0.545277  0.14941   -0.137712   0.00677876 -0.0942281 
H -1.40506  -2.64795   1.39342   -0.0583987  0.136275   -0.0787838 
H -3.23486  -4.16733   0.662001   0.186332   0.557691    0.00609609
H -3.64473  -1.94982  -2.94542   -0.332391   0.0388389  -0.398864  
H -1.88446  -0.425578 -2.18928    0.167596   0.311775   -0.529653  
H  3.22655  -0.598977 -1.47388    0.0856264 -0.411752   -0.518558  
H  5.06632   0.816716 -1.06843    0.940497   0.198516   -0.187871  
36
Energy=-232.693891752 Properties=species:S:1:pos:R:3:forces:R:3
C  3.05451    4.35838   3.239     0.336749    0.757453   0.0730999 
N  3.24338    4.06941   1.83685   0.364332    0.812263   0.0704706 
C  4.33036    4.75861   1.17444  -0.207829    0.0795196 -1.10114   
C  2.80205    2.88778   1.31928   0.0811522  -1.32115   -0.389239  
C  3.22114    1.67494   1.8975   -0.540015   -0.148023  -0.638681  
C  2.74577    0.475826  1.40139   0.116114   -0.106249  -0.869002  
C  1.90236    0.424911  0.269749 -0.592054    1.59408    0.368639  
C  1.27937   -0.720957 -0.335352  1.03295    -2.4149     0.386963  
C  0.0211872 -0.961825 -0.692148 -1.64508     1.36131   -0.423466  
C -0.700841  -2.13579  -1.2142    1.98855    -0.692162  -0.307454  
C -1.47481   -2.2735   -2.37223  -0.328117    0.746548   0.358302  
C -1.86694   -3.51648  -2.8128   -0.584137   -0.535424  -0.419289  
C -1.46401   -4.67331  -2.15357   0.264723    0.0648941  0.983768  
N -1.90829   -5.96522  -2.56212  -0.583146   -0.508175  -1.38953   
O -2.11691   -6.83096  -1.72176   0.376812    0.736286  -0.547651  
O -2.09606   -6.11025  -3.78196   0.170478    0.0288205  1.4978    
C -0.67115   -4.56369  -1.00416  -0.546291    0.40039   -0.299965  
C -0.305976  -3.30843  -0.573699  0.00454811 -0.616198  -0.223132  
C  1.56651    1.63466  -0.328579  0.493161    0.515793   0.764593  
C  2.02403    2.84612   0.167621 -0.231203   -0.955475   0.0735388 
H  3.9803     4.79439   3.59819   0.428665   -0.236545   0.524754  
H  2.70035    3.57638   3.93813   0.259584    0.140241  -0.913292  
H  2.36798    5.19915   3.26041  -0.636826    0.139876   0.361169  
H  5.24696    4.72711   1.75623   0.270754   -0.159822   0.172536  
H  4.54168    4.31671   0.158152 -0.341277    0.211465   1.0803    
H  4.10467    5.82198   0.994099 -0.151173   -0.153093   0.148076  
H  3.97486    1.71456   2.66956  -0.236401   -0.149015   0.170662  
H  3.14634   -0.441181  1.77681  -0.0330432  -0.441333   0.358336  
H  2.03107   -1.51614  -0.406611 -0.384544   -0.337832  -0.180866  
H -0.693959  -0.151469 -0.593529  0.0904709   0.511703   0.0837268 
H -1.85105   -1.39668  -2.88764   0.192518   -0.0492308  0.00433447
H -2.55627   -3.65656  -3.65401   0.449325    0.282708   0.226371  
H -0.386282  -5.42805  -0.452171  0.167134   -0.490721   0.116756  
H  0.350415  -3.20383   0.257556  0.231692   -0.0954975  0.54391   
H  0.958945   1.62234  -1.19915  -0.367107    0.0410191 -0.514875  
H  1.67774    3.69949  -0.349382  0.0885314   0.986483  -0.150523  
36
Energy=-232.995948814 Properties=species:S:1:pos:R:3:forces:R:3
C  5.79209  -2.33382    2.59721  -0.00254275  0.0805086  0.381279 
N  5.55943  -1.14513    1.81282   1.94162    -0.0477472  0.792487 
C  6.74561  -0.538106   1.24726  -0.100932    0.459335  -1.05547  
C  4.35372  -0.922191   1.21663  -0.812447   -0.128185  -0.987183 
C  3.80033  -1.90625    0.376178 -0.563628    0.622942   0.0956343
C  2.56058  -1.70156   -0.199217 -0.0956971   0.665836  -0.37075  
C  1.85676  -0.488894  -0.030021  0.611265    0.851006   0.798849 
C  0.563253 -0.101016  -0.526628 -0.182831   -2.51564   -1.07499  
C -0.198893  0.968221  -0.316364 -0.128881   -0.263425   0.465863 
C -1.56321   1.1019    -0.804459 -0.0789728   0.276544   0.0497514
C -2.4992    0.0788708 -0.995192  0.493628   -0.393088  -0.30807  
C -3.74849   0.353633  -1.50179  -0.692777   -0.234348  -0.532748 
C -4.13699   1.65806   -1.78944   0.650951    0.512867   0.23405  
N -5.41512   1.94372   -2.35344  -0.976129   -0.399354  -1.20527  
O -6.12199   2.81673   -1.8662    0.773359   -0.631011  -0.331635 
O -5.71678   1.27303   -3.35518   0.219551    0.77485    1.3603   
C -3.22601   2.70256   -1.58717  -0.179791   -0.702278   0.188073 
C -1.97657   2.40025   -1.09542  -0.362681    0.0981459  0.181781 
C  2.46262   0.496058   0.742693  1.24314    -0.593973   0.349771 
C  3.69931   0.298592   1.33833  -0.987347   -0.207739  -0.3674   
H  6.81686  -2.2771     2.9477    0.253567   -0.352145  -0.188645 
H  5.58813  -3.33171    2.16324   0.0686037   0.531582  -0.11575  
H  5.21798  -2.21356    3.51078  -0.538003   -0.323149   0.185869 
H  7.64359  -0.800275   1.79909  -0.119389   -0.113534   0.0572166
H  6.89406  -0.83553    0.169165 -0.0371134   0.0762242  0.702368 
H  6.6835    0.562051   1.24529  -0.204583   -0.260631   0.0734919
H  4.40492  -2.76843    0.137772 -0.26191    -0.143391   0.118022 
H  2.19371  -2.40499   -0.91539  -0.296188   -0.446393  -0.150012 
H  0.192188 -0.924979  -1.14779  -0.45828     0.366786  -0.0676254
H  0.200867  1.75502    0.315282 -0.393054    0.178618  -0.283004 
H -2.22115  -0.956285  -0.830428 -0.0222588   0.169723   0.137579 
H -4.46887  -0.431706  -1.76009   0.405641    0.192095   0.357724 
H -3.47822   3.70481   -1.84188  -0.236234    0.457616  -0.0463325
H -1.29194   3.18369   -0.871189  0.347966    0.542162  -0.135891 
H  1.96876   1.42851    0.860214 -0.0447645   0.489616   0.177529 
H  4.04458   1.10425    1.92752   0.76714     0.409573   0.513141 
36
Energy=-232.471874027 Properties=species:S:1:pos:R:3:forces:R:3
C  5.77254   3.52098   -0.394704     0.33523     0.823516   -0.579406  
N  4.35615   3.69411   -0.617785     0.438395    0.828253    0.597856  
C  3.93039   4.86261   -1.35836      0.540343    0.312721   -0.655157  
C  3.52327   2.616     -0.56429     -0.703341   -1.04074    -0.517573  
C  3.76633   1.5068    -1.3959      -0.617859   -0.174785    0.5379    
C  2.94817   0.39576   -1.31743     -0.801124    0.0785025  -0.0128668 
C  1.81612   0.36787   -0.473493    -0.195683    1.26645     0.663513  
C  0.868588 -0.690112  -0.243093     0.839455   -1.91763    -1.62867   
C -0.137734 -0.826978   0.615353     0.445596    0.467616    2.11541   
C -0.90735  -2.02759    0.991596    -0.432814   -0.00180523 -1.26852   
C -1.12695  -2.71953    2.18827      0.876696    0.615607    0.00717805
C -1.9535   -3.81881    2.22397     -0.457014   -0.712181    0.239927  
C -2.63509  -4.24332    1.088        0.446858    0.633396   -0.395405  
N -3.45189  -5.4114     1.12314     -0.420144   -1.62123    -0.598882  
O -4.47553  -5.41606    1.79498      0.987037    0.0952708  -0.412827  
O -3.0603   -6.36744    0.43253     -0.613294    1.35229     0.918198  
C -2.44911  -3.55487   -0.1175       0.167468   -0.315226    0.703644  
C -1.6041   -2.46855   -0.131498    -0.524925   -0.57234     0.0537623 
C  1.55579   1.50755    0.279918     1.03516     0.861129   -0.42602   
C  2.37675   2.62375    0.222348    -0.325369   -1.0494     -0.010871  
H  6.2608    3.48399   -1.36241      0.587971   -0.5414     -0.430587  
H  6.14983   2.71043    0.258287    -0.930176    0.374603   -0.434162  
H  6.09228   4.48049   -2.43075e-05  0.333009    0.116531    0.576965  
H  3.44866   5.59324   -0.715125     0.00283546  0.222328    0.225287  
H  4.78826   5.36919   -1.88772     -0.632831   -0.561092    0.627148  
H  3.2051    4.60643   -2.14736      0.180787   -0.166388    0.24268   
H  4.54623   1.59009   -2.13789      0.113488   -0.258548    0.171561  
H  3.07545  -0.398353  -2.02134      0.20483    -0.494744   -0.166852  
H  1.13449  -1.51714   -0.912238    -0.379087   -0.361025    0.347233  
H -0.359389  0.0106612  1.26886     -0.00499522  0.0248554   0.157292  
H -0.5782   -2.45237    3.08465     -0.0889674   0.081446   -0.0988634 
H -2.06848  -4.44478    3.11691      0.0999202   0.567781   -0.206869  
H -2.92045  -3.88407   -1.01329     -0.352641   -0.164554   -0.354885  
H -1.49923  -1.89065   -1.01909      0.053415    0.0676176  -0.598673  
H  0.693606  1.52421    0.899224    -0.348165    0.200347    0.348869  
H  2.09794   3.41625    0.862392     0.139938    0.962838    0.262671  
36
Energy=-232.789152086 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8884    0.283988   1.0644     0.75017     0.786646   -0.169398 
N  5.7838    1.2083     1.17104    0.584204    0.190935    1.35701  
C  6.10506   2.6148     1.2887    -0.192902    0.308003   -0.586041 
C  4.54975   0.848566   0.716495  -0.985474   -0.00992275 -0.934002 
C  4.39264   0.439879  -0.621136  -0.711457   -0.126957    0.415018 
C  3.15144   0.0368672 -1.07607   -0.621201    0.372153    0.160792 
C  2.00585   0.0956711 -0.25222    0.309592    0.608616    1.20841  
C  0.645632 -0.273557  -0.541718  -0.00680253 -1.52564    -2.19927  
C -0.503803 -0.0351886  0.0830419 -0.628535    1.4328      1.4093   
C -1.90534  -0.416016  -0.158977   0.801087   -0.734781   -1.73086  
C -3.01205   0.398417  -0.425292   0.270753    0.399142    0.704636 
C -4.19644  -0.145769  -0.865698  -0.836218    0.0899508   0.0575738
C -4.31431  -1.51029   -1.10938    0.621773   -0.693705    0.322719 
N -5.54858  -2.09685   -1.51674   -1.24314     0.71126    -0.215668 
O -5.6655   -3.31513   -1.55376    0.216971    0.912325   -0.0193611
O -6.46114  -1.29509   -1.77887    0.875729   -1.1398      0.179927 
C -3.21458  -2.34433   -0.871111  -0.175698    0.612446    0.23845  
C -2.04596  -1.7784    -0.414636  -0.417236   -0.31056    -0.352434 
C  2.17641   0.576718   1.04153    1.33568     0.367777    0.0018261
C  3.41866   0.970296   1.51598   -0.784974   -0.577027   -0.562415 
H  7.43373   0.515512   0.15598    0.317673   -0.427373   -0.715858 
H  6.72447  -0.807769   1.14757   -0.566913    0.936968   -0.0496499
H  7.57132   0.606662   1.84425    0.260371   -0.35453     0.478805 
H  6.88845   2.79579    2.01888    0.16528    -0.179996    0.0489784
H  6.43189   3.05618    0.303232  -0.0810759  -0.367907    0.577996 
H  5.23252   3.20898    1.60468    0.12363    -0.488242   -0.105679 
H  5.24084   0.531867  -1.28282   -0.0615245  -0.323143   -0.0227927
H  3.01814  -0.173034  -2.11553   -0.0253287  -0.332196   -0.437018 
H  0.65994  -0.895744  -1.44456   -0.613712    0.10887    -0.0502519
H -0.472019  0.574329   0.980435   0.162511    0.374342    0.0427383
H -2.97841   1.45917   -0.20238    0.116404   -0.0838661  -0.154    
H -5.11174   0.445978  -0.985987   0.574017   -0.052807   -0.0655649
H -3.2887   -3.39785   -1.00374   -0.11978    -0.469467   -0.210894 
H -1.1784   -2.38228   -0.290375   0.350108   -0.474509    0.1658   
H  1.32586   0.660218   1.67142   -0.287253    0.0313265   0.461784 
H  3.4316    1.28753    2.52327    0.52327     0.428873    0.749392 
36
Energy=-232.67613722 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62285   1.89177   -0.402297  -0.385558    0.791079     0.705842  
N  6.01182   0.874114   0.417344   2.0819     -0.121788    -0.0464198 
C  6.69808   0.552642   1.65054    0.424452    0.393752     0.482438  
C  4.69567   0.539084   0.297298  -1.24251     0.000200478  0.0996802 
C  3.70763   1.52654    0.469558  -0.353498   -0.656395    -0.176206  
C  2.3741    1.20053    0.310262   0.176556   -0.471948     0.3518    
C  1.96158  -0.125309   0.0523388  0.810453    0.765987    -0.423947  
C  0.600984 -0.535877  -0.134944  -0.549097   -0.871107     0.326744  
C -0.469633  0.238764  -0.283454   0.104744    0.853744     1.55139   
C -1.88172  -0.15974   -0.204329  -0.497686   -0.330505    -0.916441  
C -2.8116   -0.186153   0.841454   1.02461     0.00266717   0.239097  
C -4.0954   -0.633572   0.630384  -0.916664   -0.465282     0.0656608 
C -4.52261  -1.02225   -0.635167   1.1562     -0.139254    -0.292954  
N -5.82838  -1.55408   -0.847142  -2.02421     0.311257    -0.264633  
O -6.0609   -2.71084   -0.519909   0.35827     1.02537     -0.286033  
O -6.6709   -0.776611  -1.32672    1.27723    -1.20276      0.586278  
C -3.61728  -0.984838  -1.70323   -0.377408    0.0961668    0.7488    
C -2.33386  -0.549451  -1.46327   -0.535899    0.0552689    0.00941692
C  2.95469  -1.09493   -0.0362611  0.402661    0.671616     0.257377  
C  4.29755  -0.779416   0.106477  -1.04301     0.223828    -0.231403  
H  5.86234   2.45715   -0.92972   -0.193765   -0.243685    -0.513273  
H  7.43208   1.59377   -1.09661   -0.505707   -0.322828     0.403129  
H  7.0077    2.61336    0.311746   0.700063    0.470334    -0.0691161 
H  7.12913  -0.443872   1.62241    0.234589   -0.218367    -0.0379405 
H  7.52145   1.28713    1.88585   -0.751833   -0.661419    -0.455333  
H  6.01898   0.580898   2.51786   -0.0536653   0.0275076   -0.277626  
H  4.02011   2.50394    0.805347  -0.119952    0.0961553   -0.258813  
H  1.62638   1.92797    0.542748  -0.277949    0.382157    -0.115435  
H  0.486192 -1.62509   -0.0813543 -0.210523    0.344789    -0.0345815 
H -0.313375  1.31217   -0.318464  -0.0662026   0.0647655   -0.0413816 
H -2.50688   0.0612302  1.85237    0.00588658  0.0900892   -0.151242  
H -4.81834  -0.764813   1.44435    0.476674    0.312518    -0.195691  
H -3.90153  -1.31999   -2.67269   -0.231117   -0.0806106   -0.460455  
H -1.64877  -0.449484  -2.27162    0.309448   -0.200399    -0.518041  
H  2.66938  -2.10457   -0.198744  -0.120412   -0.650769    -0.138683  
H  4.9619   -1.59177   -0.0125049  0.912926   -0.342139     0.0779894 
36
Energy=-232.983073801 Properties=species:S:1:pos:R:3:forces:R:3
C  3.9087     5.15939   0.585106    0.350288   -0.174503   -0.0465057
N  3.41352    4.16276   1.50318     0.84718     1.57685     1.17742  
C  2.98588    4.67628   2.78721    -0.952654   -0.1874      0.261896 
C  2.89693    2.98181   1.0589     -1.08133    -0.766085   -0.494806 
C  1.86445    2.98979   0.1024      0.258323   -0.692613    0.173677 
C  1.36445    1.79516  -0.380122   -0.139327   -0.294801    0.732048 
C  1.80906    0.550936  0.11865     0.0722587   1.49426    -0.0802758
C  1.32164   -0.734704 -0.290051    0.295937   -1.20784    -0.559471 
C  0.0691336 -1.09575  -0.553155   -0.816464    0.405717    1.5517   
C -0.469323  -2.45009  -0.75631     0.254321   -0.237054   -1.0125   
C -1.19996   -3.33269   0.0475646   0.474009    0.608726    0.522477 
C -1.57639   -4.56834  -0.426087   -0.182516   -0.82834     0.107173 
C -1.28947   -4.95639  -1.73081     0.490472    0.58388    -0.531024 
N -1.63535   -6.25104  -2.21834    -0.182706   -1.33528     0.656596 
O -1.75119   -6.44527  -3.4217      0.144604    0.320002    0.957674 
O -1.76848   -7.12887  -1.34886     0.00319787  0.921601   -1.18736  
C -0.577851  -4.08262  -2.56261    -0.359902   -0.100678    0.562599 
C -0.197695  -2.85892  -2.06027    -0.281941   -0.537929   -0.264632 
C  2.77508    0.574765  1.1189     -0.0841554   0.741546   -0.289563 
C  3.29646    1.76565   1.60175    -0.444839   -0.578986   -0.776979 
H  4.44831    5.88878   1.17927    -0.228537    0.423393    0.0889039
H  3.20476    5.66727  -0.102096    0.0187031  -0.260305    0.418347 
H  4.69799    4.68687   0.00854037 -0.051054   -0.195255   -0.550951 
H  3.71348    5.3578    3.21821     0.139593    0.0907813  -0.156115 
H  1.99642    5.21377   2.71753     0.640887   -0.230347   -0.0125372
H  2.83328    3.86851   3.52099     0.11695     0.0657895  -0.42985  
H  1.43196    3.94096  -0.169551    0.109378   -0.0905991  -0.294095 
H  0.513592   1.80733  -1.02681    -0.188883   -0.00508177 -0.50121  
H  2.13017   -1.47247  -0.356599   -0.413171   -0.0648099   0.18295  
H -0.70272   -0.338205 -0.462554   -0.071243    0.0853417   0.0506207
H -1.4017    -3.09009   1.08509    -0.0436294   0.0904286  -0.148728 
H -2.0582    -5.32356   0.206296    0.0649064   0.547507   -0.159036 
H -0.303217  -4.37008  -3.54999    -0.0202414  -0.204699   -0.49368  
H  0.284904  -2.15309  -2.69405     0.448263    0.18407    -0.41825  
H  3.10413   -0.345836  1.5329      0.249726   -0.567279    0.278071 
H  4.04668    1.65859   2.33738     0.563593    0.42        0.685421 
36
Energy=-232.668026717 Properties=species:S:1:pos:R:3:forces:R:3
C  5.2582   -2.28066     3.43941   0.497521   0.732875   -0.846636  
N  3.92321  -1.76671     3.61327   0.227533  -1.75921     2.61822   
C  3.55921  -1.51225     4.99085   0.290078  -0.270887    0.746755  
C  3.22432  -1.12965     2.63113  -0.114779   0.972762   -0.728258  
C  3.7785    0.00249171  2.00496  -0.741695  -0.238724   -0.356983  
C  3.09143   0.628315    0.982101 -0.834612   0.229537    0.131306  
C  1.80048   0.208906    0.592104 -0.292541  -1.29145     0.813628  
C  0.956478  0.708809   -0.460191  1.15985    2.1368     -0.793643  
C -0.053849  0.168099   -1.13489   0.998802  -1.45184    -0.434978  
C -0.668596  0.653747   -2.37865  -0.728896   0.725175    0.232601  
C -0.467061  0.35273    -3.73061   0.783928  -0.234483    0.521156  
C -1.19723   0.986945   -4.70913  -0.203454   0.184282   -0.751777  
C -2.19092   1.9046     -4.38407   0.232367   0.100083    0.56462   
N -2.90087   2.59763    -5.40789  -0.838591   1.11305    -0.144151  
O -3.04128   2.06825    -6.50301   0.251618   0.354024    0.776089  
O -3.35501   3.71361    -5.10349   0.533569  -1.44839    -0.498304  
C -2.42698   2.20752    -3.0371    0.379666  -0.256081   -0.500442  
C -1.6719    1.57241    -2.07751  -0.457291   0.157177   -0.473617  
C  1.245    -0.864332    1.28049   1.00375   -0.228933    0.855512  
C  1.92922  -1.51115     2.29866  -0.126696   0.49593    -0.88337   
H  5.25746  -3.04261     2.66763  -0.135596  -0.587478    0.0338151 
H  5.77896  -2.64937     4.34416  -0.763198   0.316671   -0.479949  
H  5.83944  -1.48197     2.98893   0.836726   0.288193    0.115575  
H  2.49061  -1.62692     5.1476   -0.155989  -0.0991655  -0.056068  
H  4.09696  -2.19658     5.70869  -0.569392   0.464404   -0.905507  
H  3.81878  -0.488862    5.30631   0.040832   0.0486992  -0.0858938 
H  4.69926   0.402467    2.4024    0.0895365 -0.0276351  -0.315505  
H  3.46903   1.54483     0.582449  0.295099   0.29383    -0.378383  
H  1.32776   1.70378    -0.733346 -0.331927  -0.0802136  -0.547967  
H -0.381833 -0.82381    -0.840985 -0.0647771 -0.0982876  -0.145569  
H  0.329898 -0.319107   -4.02978  -0.115849  -0.00987122  0.117337  
H -0.996516  0.85279    -5.77877  -0.0307188 -0.223778    0.526044  
H -3.14818   2.93958    -2.75976  -0.446818   0.283333    0.0101387 
H -1.87868   1.73679    -1.0465   -0.117763   0.349726    0.51429   
H  0.263275 -1.17985     1.02784  -0.510274  -0.25338     0.00633642
H  1.42085  -2.33205     2.72659  -0.0400254 -0.686747    0.743578  
36
Energy=-232.823914118 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57529   -1.31026    1.10775    0.676194   -0.544199   0.147611  
N  5.46124   -2.17562    0.798431   0.943002   -0.416585  -0.0373549 
C  5.5806    -3.56971    1.16896    0.500366   -0.570333  -0.738466  
C  4.21176   -1.64911    0.655351  -1.35039     0.377595   0.355058  
C  3.6595    -0.875386   1.69329   -0.467882   -0.149976  -0.64072   
C  2.40949   -0.306953   1.53731   -0.550407   -0.547556  -0.32979   
C  1.62664   -0.543994   0.386003   2.0614     -0.0547104 -0.279545  
C  0.350743   0.0328389  0.0656895 -1.89854     0.324351   1.06159   
C  0.0398056  1.0782    -0.695158   0.868559   -0.378433  -0.676976  
C -1.26774    1.66266   -0.966691  -0.934537   -0.458853   0.824002  
C -2.36429    0.951157  -1.46705    0.26104    -0.18137   -0.373156  
C -3.60721    1.53614   -1.54328   -0.795525    0.0286517 -0.485018  
C -3.82311    2.82944   -1.07857    0.725844    0.55501    0.26505   
N -5.09439    3.46495   -1.19444   -1.17371    -0.385372  -0.809049  
O -5.29113    4.54858   -0.659391   0.264474   -0.883161  -0.350197  
O -5.93094    2.86113   -1.88717    0.761809    0.887019   0.928589  
C -2.7465     3.55531   -0.553393  -0.0877553  -0.638356  -0.349206  
C -1.50934    2.95426   -0.50339   -0.020232    0.0170385  0.00518748
C  2.16565   -1.37539   -0.589969   0.592545    0.0724902  0.634695  
C  3.42478   -1.9403    -0.453359  -0.639028    0.683718   0.271555  
H  7.06268   -1.71926    1.98604    0.165318    0.363898   0.6944    
H  6.43466   -0.217752   1.21894   -0.52006    -0.864808  -0.155498  
H  7.29715   -1.50273    0.32001    0.401654    0.454757  -0.466087  
H  4.7556    -3.8859     1.80065   -0.260655   -0.0190477  0.0327648 
H  5.61075   -4.24282    0.26409   -0.11518     0.573025   0.613131  
H  6.50716   -3.78119    1.72661   -0.236797    0.320641  -0.207985  
H  4.20159   -0.815345   2.6251     0.00272954  0.313504  -0.0699218 
H  1.95443    0.191531   2.366     -0.110126    0.487376   0.255364  
H -0.427846  -0.468484   0.652986  -0.272574    0.29844   -0.249463  
H  0.84242    1.5536    -1.24981    0.150236    0.153278   0.138043  
H -2.22998   -0.0406004 -1.88464    0.0425033   0.0719992  0.210871  
H -4.46373    1.04708   -2.02246    0.445503   -0.0170286  0.335659  
H -2.87084    4.56279   -0.233237  -0.185228    0.418782   0.236222  
H -0.692136   3.46166   -0.0478839  0.434896    0.465676   0.139152  
H  1.58502   -1.5947    -1.45133   -0.326284   -0.118301  -0.572166  
H  3.74169   -2.52741   -1.27208    0.64684    -0.639162  -0.358345  
36
Energy=-234.013863362 Properties=species:S:1:pos:R:3:forces:R:3
C  6.70038   1.39973    -0.278071   -0.128384  -0.135089  -0.385242  
N  6.0873    0.0908574  -0.299055    0.834603  -0.124226  -0.347687  
C  6.97676  -1.03286    -0.535094   -0.266124   0.111084   0.487768  
C  4.74171  -0.0726564  -0.252669   -0.737778   0.318487  -0.108189  
C  3.8549    0.917955   -0.708362   -0.332029   0.115349   0.0419947 
C  2.48548   0.827986   -0.5531      0.893058  -0.536325   0.185095  
C  1.92632  -0.307617    0.0346883  -0.44362   -0.222502   0.195707  
C  0.519323 -0.510259    0.253362   -0.339911   0.522439  -0.351203  
C -0.445009  0.418767    0.0279054   0.263922  -0.59588    0.381363  
C -1.86202   0.248528    0.198714   -0.153607   0.498245  -0.0658646 
C -2.51616  -0.97673     0.391418    0.953387  -0.373672   0.188975  
C -3.87081  -1.05279     0.528228   -0.390755  -0.19873   -0.0779642 
C -4.64261   0.0924737   0.408993    0.337884   0.446335  -0.0566025 
N -6.05123   0.00993463  0.436154   -0.590127  -0.366821   0.498989  
O -6.58179  -1.07499     0.649905    0.393849   0.266923  -0.188214  
O -6.68152   1.03811     0.288319   -0.156026   0.274204  -0.157228  
C -4.01829   1.33796     0.24644    -0.359177  -0.452313  -0.300248  
C -2.66246   1.41338     0.132914    0.452094  -0.154357   0.0690592 
C  2.78882  -1.34194     0.41969    -0.0893865 -0.0391251  0.113759  
C  4.14385  -1.21511     0.290164    0.338429  -0.439822   0.0552408 
H  7.59173   1.37464     0.350876    0.0690165 -0.0831916 -0.146811  
H  6.00716   2.09885     0.166058   -0.181666   0.213042   0.123561  
H  6.95996   1.7734     -1.28834     0.0409745 -0.215938   0.312546  
H  7.43252  -1.36899     0.397997    0.261663   0.0865302  0.0910572 
H  6.43714  -1.8747     -0.931403   -0.437265  -0.279629  -0.192888  
H  7.74632  -0.801856   -1.26176     0.186808   0.358897  -0.0181027 
H  4.20536   1.77714    -1.24321     0.383722   0.264086  -0.00351698
H  1.90434   1.63897    -0.917011   -0.485942   0.292808  -0.161043  
H  0.262564 -1.49697     0.60517    -0.153376  -0.0532951  0.00868312
H -0.143037  1.4178     -0.231288    0.0489481  0.135472  -0.150538  
H -1.91706  -1.88625     0.459129   -0.22015    0.280075  -0.0540331 
H -4.38831  -1.9831      0.686777    0.0506703 -0.194455  -0.00446583
H -4.61678   2.21001     0.11325    -0.359289   0.366102   0.120049  
H -2.20289   2.38816     0.00124856  0.0215575 -0.231689  -0.00544709
H  2.37425  -2.24309     0.873959    0.141578   0.277286  -0.173682  
H  4.76759  -2.02284     0.629352    0.152451  -0.130304   0.0751231 
36
Energy=-232.414476765 Properties=species:S:1:pos:R:3:forces:R:3
C  6.25653   3.03691  -0.0192646 -0.16061    0.223501    0.140269  
N  5.1257    2.81756  -0.892615   0.903116   1.22963    -0.621575  
C  5.07347   3.63297  -2.09347   -0.10793   -0.564646   -0.0939001 
C  4.10072   1.99598  -0.555111  -0.572695  -0.575529    0.72847   
C  3.76135   1.74018   0.784586  -0.0344788 -0.204206   -0.198624  
C  2.8086    0.810589  1.15289   -0.476315  -0.271699   -0.960287  
C  2.10116   0.114962  0.171363  -0.683386   0.588793   -1.11487   
C  0.973394 -0.837864  0.121052  -1.55885   -0.424573    2.44719   
C -0.347885 -0.577768  0.295486   1.26269    0.985038   -1.66883   
C -1.53194  -1.44005   0.300203   0.590379  -1.61411     1.28954   
C -2.62854  -1.66534  -0.544194   1.48359    1.31492    -0.548422  
C -3.5875   -2.58718  -0.243877  -0.595924  -0.533662    0.49154   
C -3.52823  -3.28018   0.95519    1.19649    0.484835   -0.124049  
N -4.57287  -4.16026   1.31055   -0.911305  -1.66614     0.506446  
O -4.59934  -5.2938    0.842955   0.242241   0.969713   -0.00194914
O -5.38397  -3.75879   2.12123    0.121318   0.191644   -0.094971  
C -2.42939  -3.10099   1.80835   -1.21316   -0.15373    -0.0272892 
C -1.46073  -2.19544   1.49445   -0.0345008  0.014775   -0.452857  
C  2.36726   0.416875 -1.17028    0.376272   0.0686987   0.0333535 
C  3.34084   1.3139   -1.51149    0.342444   0.335337   -0.519764  
H  6.96665   2.21402  -0.115651   0.221114   0.0165175  -0.0821008 
H  5.89932   3.04201   1.00002    0.183849   0.128196    0.399699  
H  6.76767   4.00219  -0.205404  -0.379295  -0.59292    -0.0577009 
H  4.99616   3.01183  -2.98765    0.260214   0.00436524 -0.109163  
H  4.20441   4.26673  -2.08644   -0.659475   0.343772    0.0972068 
H  5.92646   4.29585  -2.1748     0.250237  -0.231255    0.0563414 
H  4.2021    2.29532   1.58749    0.313005   0.0949463   0.145386  
H  2.63873   0.679965  2.19305   -0.333513  -0.257407    0.555873  
H  1.34482  -1.84994   0.153169  -0.304935  -0.445011   -0.408843  
H -0.664892  0.448339  0.350631   0.223218   0.620312   -0.0297096 
H -2.6962   -1.10365  -1.47729    0.03006   -0.148867    0.248001  
H -4.43017  -2.7802   -0.885012  -0.0205217  0.143959   -0.23614   
H -2.4088   -3.60407   2.74797    0.0239589 -0.407382    0.371378  
H -0.623273 -2.06995   2.1739    -0.164875   0.0441639  -0.214118  
H  1.82098  -0.108095 -1.95533    0.153093   0.230866    0.238136  
H  3.53119   1.48929  -2.5553     0.0344736  0.05715    -0.183667  
36
Energy=-232.247218333 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00943   0.781479 -0.728818   -0.137524  -0.255208   0.0259372  
N  5.98883   0.926855  0.284792    0.878463   0.399454   0.186317   
C  6.41234   1.39586   1.59258    -0.388809   0.229052  -0.320147   
C  4.71539   0.516972  0.0615567  -0.789345  -0.495156  -0.449654   
C  4.41267  -0.512946 -0.845651   -0.177605   0.156559   0.0481203  
C  3.11901  -0.858469 -1.18412    -0.819242   0.594661   0.437294   
C  2.04464  -0.206165 -0.577501   -1.5123     1.66999    2.3463     
C  0.542648 -0.138806 -0.597776   -0.61716   -2.61252   -1.68288    
C -0.440092 -0.19639   0.337511    2.19252   -0.887443   0.0706444  
C -1.86291  -0.520711  0.336708   -0.976804   1.20462   -1.91554    
C -2.44887  -1.76838   0.0792674   1.51685   -0.0336646  0.44499    
C -3.78683  -1.89881  -0.149749   -0.792787   0.0174202 -0.229854   
C -4.59227  -0.77175  -0.19978     0.704227   0.632879   0.200987   
N -5.95751  -0.872788 -0.543021   -1.15526   -0.706391  -0.401515   
O -6.28147  -1.6258   -1.45531     0.494437   0.314814   0.455448   
O -6.76264  -0.243672  0.114437    0.158816   0.304309  -0.000582476
C -4.04396   0.487922  0.0830763  -0.596737  -0.583523  -0.214026   
C -2.71041   0.612269  0.33417     0.55526   -0.320208   0.403096   
C  2.32655   0.765952  0.390733    1.06093    0.280006   0.344175   
C  3.61501   1.11753   0.682682    0.400947   0.428771   0.527244   
H  7.32051  -0.263386 -0.775569    0.171585  -0.155133  -0.322604   
H  7.86663   1.36389  -0.424563    0.217478   0.205835  -0.0235152  
H  6.70073   1.13022  -1.73418    -0.138503  -0.235679   0.584279   
H  6.07947   2.42058   1.76721     0.180641   0.236065  -0.025447   
H  5.97829   0.797021  2.37357    -0.3741    -0.440653   0.320889   
H  7.48545   1.32685   1.72409     0.140932   0.0867468 -0.26323    
H  5.18303  -1.11255  -1.28626     0.374592   0.0758349 -0.164413   
H  2.99811  -1.63976  -1.89322    -0.359762  -0.471277  -0.398046   
H  0.317592 -0.279899 -1.64312    -1.11736   -0.0265497 -0.377996   
H -0.163015 -0.144794  1.37529     0.646858   0.164281   0.522288   
H -1.81611  -2.65733   0.0901147  -0.143655   0.286627  -0.064045   
H -4.25482  -2.84939  -0.338937    0.105572  -0.204973  -0.0415715  
H -4.65753   1.35592   0.00233724 -0.395485   0.34513    0.0792677  
H -2.30832   1.59868   0.544055    0.0703692 -0.227828  -0.133584   
H  1.50299   1.28374   0.88464     0.498797  -0.144425  -0.116518   
H  3.78123   1.89197   1.4101      0.123167   0.167575   0.147894   
36
Energy=-232.736206551 Properties=species:S:1:pos:R:3:forces:R:3
C  0.286307  -2.14015    5.26858  -0.211104  -0.0847441 -0.161492 
N -0.441927  -1.25016    4.39237  -0.170934   0.335958   0.836225 
C -1.60483   -0.584673   4.95313   0.628146   0.146343   0.143764 
C -0.139471  -1.14268    3.07463   0.405162  -0.248635  -0.872963 
C  0.448139  -2.19853    2.35679  -0.148543   0.136594  -0.288407 
C  0.881646  -2.06887    1.05188  -0.327344   0.821223  -0.282955 
C  0.696566  -0.862362   0.375239  0.772785   3.14896    0.293725 
C  1.28366   -0.247778  -0.858107  0.229012  -2.27477   -0.876243 
C  1.88214    0.892618  -1.28843  -0.734749  -1.72528    1.55832  
C  2.42819    1.13248   -2.59986  -0.440096   0.725551  -0.767334 
C  3.15075    0.24846   -3.41393  -0.580996  -0.690962   1.1447   
C  3.56622    0.601455  -4.66388   0.269593   0.258414  -0.695033 
C  3.33565    1.88586   -5.1315   -0.686059   0.439788   0.713164 
N  3.83281    2.30162   -6.3855    0.911441   0.504765  -0.837937 
O  4.40673    3.38265   -6.46435  -0.605324  -0.399465   0.326677 
O  3.72806    1.53701   -7.32395  -0.105384  -0.207567   0.0358704
C  2.58977    2.78507   -4.35529   0.861623  -0.119646  -0.345124 
C  2.15616    2.42163   -3.11563   0.0150336 -0.37022    0.441936 
C  0.0377244  0.174944   1.04746  -0.179425   0.0142723  0.695865 
C -0.349462   0.0362697  2.35123  -0.542809   0.260254   0.282129 
H  1.05206   -2.67191    4.70153   0.0288985  0.271934   0.225664 
H -0.411548  -2.8746     5.64294  -0.198011  -0.47133    0.389775 
H  0.744711  -1.63148    6.13967  -0.210451   0.0515649 -0.518632 
H -1.39602   -0.241781   5.96811   0.0241284 -0.189566   0.0579001
H -1.86066    0.290353   4.3823   -0.0109828  0.305016  -0.261386 
H -2.48692   -1.21357    4.94808  -0.157779  -0.464361   0.147463 
H  0.545905  -3.17631    2.78277   0.0726401 -0.193362   0.30505  
H  1.32834   -2.92235    0.604812  0.384255  -0.350252  -0.492252 
H  1.09879   -1.06383   -1.53868   0.727908   0.0160545 -1.34556  
H  1.96371    1.7179    -0.603819  0.047281   0.235      0.204341 
H  3.3597    -0.755733  -3.04154  -0.05592    0.316864  -0.0641967
H  4.11276   -0.0674751 -5.30594   0.081645  -0.209412   0.0387933
H  2.45093    3.78412   -4.70028  -0.168763   0.399589  -0.322039 
H  1.58618    3.13735   -2.53116   0.0976545 -0.216255  -0.0199137
H -0.125802   1.12481    0.536268  0.0340001 -0.359478   0.238107 
H -0.823171   0.871565   2.83539  -0.0565326  0.187153   0.0719929
36
Energy=-232.25829605 Properties=species:S:1:pos:R:3:forces:R:3
C  5.38259   -2.51947    3.22793  -0.164352     0.120064    0.059125 
N  5.04004   -1.18747    2.78224   0.679622     0.0650953   0.80948  
C  5.81075   -0.0884696  3.33704   0.034213    -0.227995   -0.659105 
C  3.96647   -0.96355    1.98424  -1.00331     -0.264333   -0.557391 
C  2.84612   -1.8122     1.98748   0.062837     0.1661     -0.274594 
C  1.80076   -1.67817    1.09486   0.157684     0.967153   -0.501825 
C  1.80721   -0.633329   0.169644  0.386743     1.69267     0.244875 
C  0.883136  -0.0800034 -0.840708 -2.89093     -0.890462   -0.315756 
C -0.23874    0.65536   -0.629781 -0.0207835   -0.905329    1.87019  
C -1.44553    1.08809   -1.35551   1.44182     -0.273559   -2.76473  
C -2.79166    0.713474  -1.23763   1.19463     -0.240354    1.55109  
C -3.70698    1.01432   -2.20265  -0.466088     0.356162   -0.779674 
C -3.30054    1.64684   -3.36723   1.29371      0.140631    0.53751  
N -4.20734    1.88239   -4.42292  -1.38688     -0.318603   -1.34886  
O -4.29242    1.05016   -5.31981   0.418042     0.4699      0.696679 
O -4.90938    2.87259   -4.36902   0.272361     0.00552519  0.163305 
C -1.96783    2.06223   -3.50421  -0.928945    -0.258077   -0.394126 
C -1.0601     1.78026   -2.52779  -0.174474     0.0118562   0.421078 
C  2.87554    0.27181    0.206418  0.304153    -0.238052    0.136817 
C  3.91757    0.0978446  1.0741    0.632278     0.237043    0.231467 
H  4.4727    -3.1109     3.34201   0.305289    -0.139483   -0.0955256
H  5.83931   -2.43197    4.20278   0.216119    -0.117662    0.34026  
H  6.09621   -3.0464     2.56403  -0.346309     0.329923    0.0586819
H  6.74006    0.0520385  2.78208   0.281221    -0.0809746   0.088182 
H  5.26884    0.83777    3.2637   -0.442227     0.319813   -0.133514 
H  6.02472   -0.227288   4.38993   0.112007    -0.328733    0.185651 
H  2.73251   -2.5833     2.72205   0.139124    -0.273555    0.137683 
H  1.00916   -2.38217    1.16968  -0.629218    -0.255956   -0.165501 
H  1.07621   -0.527143  -1.80304  -0.154936     0.206519   -0.516228 
H -0.442041   1.005      0.366639  0.56333     -0.238811    1.03576  
H -3.11366    0.190973  -0.33539   0.113903     0.0604864  -0.281878 
H -4.7457     0.743565  -2.12407  -0.0791142   -0.149735    0.219717 
H -1.65056    2.51032   -4.41797   0.0584393    0.350536   -0.41306  
H -0.0330174  2.10653   -2.65965  -0.187528    -0.186174    0.100785 
H  2.89843    1.1015    -0.501676 -0.000168881 -0.226267    0.288914 
H  4.73098    0.800667   1.04354   0.207734     0.114637    0.0245195
36
Energy=-232.032867524 Properties=species:S:1:pos:R:3:forces:R:3
C  6.11638   3.04004   0.376321   0.131112   -0.269556    0.231432 
N  4.97046   2.8463    1.23601    0.500723    0.188439    0.577881 
C  4.87164   3.67224   2.42687   -0.121      -0.30059    -0.306234 
C  4.08991   1.83748   1.02059   -0.314      -0.922098   -0.462193 
C  4.46094   0.653143  0.360984  -0.324333   -0.186598    0.17873  
C  3.55384  -0.329988  0.0172365 -0.778682    0.25364     0.415715 
C  2.21107  -0.190412  0.371101  -2.47475     2.18937    -0.561886 
C  0.930459 -0.830357 -0.0716274  0.36629    -2.40791    -0.638321 
C -0.321571 -0.512213 -0.490031   0.653742    1.86544     1.44658  
C -1.57565  -1.18329  -0.872148   1.48143    -2.6186     -0.352476 
C -2.8086   -1.29804  -0.214148   1.10557     1.47817     0.453308 
C -3.74636  -2.20905  -0.601782  -0.424139   -0.648454   -0.362177 
C -3.46369  -3.09776  -1.62735    0.860277    0.864549   -0.290428 
N -4.39722  -4.10061  -1.96667   -0.924401   -1.21347    -1.03108  
O -5.02125  -4.02056  -3.01949    0.600724    0.308936    0.693229 
O -4.49589  -5.04456  -1.20805   -0.0287463   0.201413    0.220902 
C -2.25239  -2.99046  -2.32639   -0.923753   -0.448235    0.192669 
C -1.32644  -2.06375  -1.95131   -0.110239    0.403362    0.177624 
C  1.83754   0.944666  1.10188    0.399815    0.490066    0.148512 
C  2.74563   1.92252   1.39873    0.0942018   0.488295    0.606119 
H  6.93793   3.44833   0.96713    0.117317   -0.17087    -0.0655863
H  5.86198   3.77054  -0.377485  -0.028291    0.339128   -0.460282 
H  6.44426   2.11698  -0.141476  -0.203548    0.569795    0.466065 
H  4.34436   3.15088   3.2278    -0.136546   -0.0137252  -0.215589 
H  5.85368   3.89664   2.80398    0.626303    0.00252224  0.104834 
H  4.40005   4.62808   2.23299   -0.366082    0.259486   -0.122237 
H  5.48525   0.439096  0.132805   0.282161    0.109961   -0.122591 
H  3.93369  -1.17907  -0.495234  -0.0430569  -0.599937   -0.3969   
H  1.23027  -1.86076   0.0364123 -0.907272   -1.12397    -0.51949  
H -0.612287  0.523108 -0.494792   0.565932    1.03773     0.104405 
H -3.02739  -0.619627  0.61206    0.0961288  -0.234816   -0.161881 
H -4.7015   -2.30403  -0.11486   -0.048918    0.153003    0.224935 
H -2.02159  -3.70201  -3.08588   -0.0207905  -0.276065   -0.466716 
H -0.393689 -2.0043   -2.50375   -0.125265    0.0178653   0.265773 
H  0.794908  1.0718    1.39696    0.426976   -0.0131503  -0.0901161
H  2.4051    2.79091   1.93396   -0.00488533  0.226869    0.117471 
36
Energy=-233.030099681 Properties=species:S:1:pos:R:3:forces:R:3
C -3.84437  -2.44996    -0.719831   0.0500689  0.0709217   -0.1523    
N -3.42656  -1.0933     -0.993505  -1.15095    0.220604     0.221439  
C -4.45407  -0.145982   -1.3897     0.297739  -0.192568     0.00101582
C -2.11896  -0.733314   -1.00244    1.10096   -0.195285     0.021777  
C -1.09641  -1.64897    -1.30471   -0.0236376  0.154657    -0.142285  
C  0.24498  -1.33903    -1.19455   -0.368889   0.866813     0.26296   
C  0.631697 -0.0526959  -0.815676  -0.646975  -0.0378378    1.83706   
C  1.9571    0.390781   -0.358624   1.30627   -0.493456    -0.549343  
C  2.6745    0.312762    0.791644  -1.54464    0.115583    -1.28618   
C  4.04124   0.712543    0.987656   0.545153   0.17898      0.493016  
C  4.92647   1.09082    -0.0319329 -1.14839   -0.0561595   -0.42108   
C  6.22051   1.43099     0.231417   0.869646  -0.0198663    0.209418  
C  6.70874   1.34121     1.52566   -1.21801   -0.341172     0.466488  
N  8.06883   1.58956     1.80965    1.89862    0.0763387   -0.198736  
O  8.88691   0.705231    1.57954   -0.834304   0.370958     0.120518  
O  8.38049   2.69048     2.21845   -0.295953  -0.0982491    0.1267    
C  5.84246   0.995544    2.57328    0.851889  -0.0275082   -0.51602   
C  4.54369   0.678211    2.30988   -0.73907   -0.0202352   -0.517914  
C -0.372845  0.897209   -0.590871   0.268321  -0.0166581   -0.0113451 
C -1.69476   0.557703   -0.669817  -0.626029   0.242991    -0.236214  
H -3.10088  -2.95018    -0.097168  -0.13153    0.125611     0.110583  
H -3.88925  -2.97698    -1.66154   -0.203095  -0.592806    -0.42281   
H -4.84314  -2.51665    -0.244776   0.609019   0.329477    -0.12002   
H -4.14693   0.424313   -2.26821    0.179729   0.0965919    0.113913  
H -5.35227  -0.669829   -1.665     -0.314812  -0.427859    -0.134868  
H -4.7343    0.528003   -0.589174   0.0808438  0.330316     0.286269  
H -1.3168   -2.62693    -1.68169   -0.32208   -0.309789     0.0583803 
H  0.938735 -2.10786    -1.43003    0.637759  -0.264757    -0.00106091
H  2.40117   0.783747   -1.25956    0.918941   0.367645    -0.0269036 
H  2.17006   0.00418628  1.68984   -0.146932  -0.335336     0.126914  
H  4.55633   1.13755    -1.05738    0.153946  -0.0243293    0.335701  
H  6.91062   1.73334    -0.537172  -0.0504557 -0.000994029 -0.254937  
H  6.23141   0.886956    3.55984    0.187892   0.122714     0.47756   
H  3.89425   0.407573    3.13675    0.043255   0.00267698  -0.229276  
H -0.094758  1.91176    -0.301622  -0.0666746 -0.336103    -0.0657032 
H -2.4301    1.31311    -0.457294  -0.167619   0.11809      0.01728   
36
Energy=-232.178126845 Properties=species:S:1:pos:R:3:forces:R:3
C  2.18559  -3.62245    -4.51336   0.114354  -0.335692   0.251128 
N  2.906    -2.89412    -3.49351   0.881771  -0.595707  -0.599384 
C  4.35519  -2.97904    -3.5424   -0.276859   0.321755  -0.426133 
C  2.27536  -2.28902    -2.45638  -0.766447   0.0917707  0.566504 
C  1.03218  -2.73655    -1.97721   0.0100961  0.318284   0.284808 
C  0.313103 -2.06077    -1.01089   0.409777   0.831887   0.365121 
C  0.84217  -0.906373   -0.431908  2.3025     2.7624     0.795311 
C  0.450601  0.240153    0.468815 -2.24458   -1.65484    0.723191 
C  1.0411    1.22341     1.1957   -0.312832  -1.25263   -2.42057  
C  0.413153  2.2045      2.05979  -0.529753  -0.249871   1.49933  
C -0.398485  3.3159      1.79087   0.461657  -1.08977   -1.37723  
C -0.94128   4.06654     2.79162   0.03373    0.58675    0.754433 
C -0.638685  3.77832     4.11332   0.28379   -1.07061   -0.434586 
N -1.12632   4.60911     5.14501  -0.544282   0.407723   1.6153   
O -1.89295   4.14982     5.985     0.52309   -0.0276903 -0.752001 
O -0.705651  5.74831     5.18434  -0.0693608  0.0498306 -0.316508 
C  0.145102  2.65582     4.41842  -0.32537    0.977283   0.225557 
C  0.667443  1.89403     3.41658   0.0260086  0.0341394 -0.606141 
C  2.11709  -0.491542   -0.837446  0.757164  -0.707392  -0.941344 
C  2.79446  -1.15514    -1.82222   0.670255   0.0426066 -0.164175 
H  2.06081  -2.99585    -5.39796   0.137954  -0.0291241 -0.193917 
H  1.20052  -3.85294    -4.13511  -0.235675  -0.143573  -0.143294 
H  2.67521  -4.57681    -4.79109  -0.0902682  0.535613   0.186248 
H  4.69164  -3.15632    -4.56549  -0.146863  -0.12883    0.0724351
H  4.80517  -2.05351    -3.22954   0.147804   0.468172   0.092577 
H  4.752    -3.74222    -2.88383  -0.0402181 -0.473041   0.119392 
H  0.60352  -3.65843    -2.31407  -0.0869367 -0.206832  -0.235183 
H -0.624377 -2.4734     -0.73034  -0.626759  -0.0582588  0.361031 
H -0.593177  0.00509583  0.605113 -0.839178   1.03843    0.634028 
H  2.10283   1.36431     1.09922   0.369455   0.0596966  0.204085 
H -0.61899   3.56524     0.751667  0.0554195 -0.112756   0.283091 
H -1.57439   4.91639     2.60366  -0.0432351  0.0876506 -0.241565 
H  0.409806  2.46235     5.43276  -0.0705624 -0.146554   0.527503 
H  1.27635   1.03395     3.67779  -0.0868177  0.159271  -0.175673 
H  2.55502   0.403479   -0.393079 -0.027665  -0.577188  -0.449802 
H  3.7567   -0.780366   -2.12251   0.178837   0.0871051 -0.0835705
36
Energy=-233.076879375 Properties=species:S:1:pos:R:3:forces:R:3
C  4.77304   2.54246    3.63289   0.114404   -0.203114  -0.0457336
N  4.19735   1.21754    3.68893   0.164656   -0.270059   0.875403 
C  4.65756   0.337016   4.74865  -0.00782876  0.445586  -0.0764311
C  3.36632   0.754583   2.72221  -0.358716    0.0964861 -0.842461 
C  3.42871   1.22394    1.39888  -0.178598    0.0399714 -0.214785 
C  2.51193   0.86334    0.43088   0.192084   -0.257771   0.999639 
C  1.49693  -0.043569   0.739147 -0.239447   -0.159573  -0.126159 
C  0.490194 -0.499504  -0.181334 -0.470207    0.0456462 -1.68246  
C  0.350554 -0.0558313 -1.45707   0.358769    1.92828   -0.742976 
C -0.481208 -0.291293  -2.65501  -0.994636   -2.44491    1.92272  
C -1.22431   0.544996  -3.50042   1.42165     0.85068    0.887622 
C -2.14164   0.0459393 -4.37737  -0.569178   -0.375117  -0.317884 
C -2.40751  -1.31433   -4.39944   0.667888   -0.265803   0.682699 
N -3.42731  -1.84079   -5.2209   -1.15262     0.110348  -0.868793 
O -4.55052  -1.35347   -5.1489    0.6994     -0.0270836  0.178956 
O -3.13697  -2.72363   -6.00356   0.176927   -0.22917    0.226449 
C -1.66094  -2.18205   -3.58879  -0.582747    0.159243  -0.547293 
C -0.728644 -1.68238   -2.72972   0.00760749  0.075506  -0.336986 
C  1.46853  -0.585786   2.03033  -0.197746    0.0177373 -0.0960749
C  2.364    -0.186018   2.98284   0.078012   -0.236068   0.4474   
H  4.1073    3.21529    3.08995  -0.0619931  -0.0512265  0.200174 
H  5.69621   2.47728    3.07604   0.653935    0.275619  -0.210199 
H  5.00661   2.96417    4.63052  -0.374984   -0.445988  -0.417183 
H  5.74388   0.387141   4.84227   0.0898414  -0.0851258 -0.212713 
H  4.25519   0.648903   5.69617  -0.281139    0.302107   0.661484 
H  4.3438   -0.691143   4.61426   0.104955   -0.0425003 -0.382827 
H  4.22768   1.85591    1.0682    0.262708    0.348548   0.197077 
H  2.63762   1.28755   -0.534573 -0.103758    0.0794012 -0.58129  
H -0.169353 -1.25552    0.214574 -0.170076   -0.133862  -0.101438 
H  0.965064  0.763729  -1.78438   0.814568    0.564661   0.575937 
H -1.03974   1.62003   -3.46927  -0.0911195  -0.266441   0.0387753
H -2.71335   0.671977  -5.04041   0.00410618  0.253522   0.02534  
H -1.89727  -3.22148   -3.57815  -0.0823884  -0.516187  -0.182981 
H -0.168036 -2.37353   -2.10781  -0.130592    0.261872  -0.0502706
H  0.689288 -1.30301    2.2924    0.269692    0.2018    -0.0834079
H  2.28284  -0.606552   3.96929  -0.0334224  -0.0470161  0.20067  
36
Energy=-233.126217964 Properties=species:S:1:pos:R:3:forces:R:3
C  5.65888   3.30942    1.92143   -0.0269709  0.208475  -0.390749  
N  5.42681   2.35586    0.860106   0.842877   0.238289  -0.501261  
C  6.46279   2.22522   -0.149783  -0.0538582  0.151475   0.398921  
C  4.24218   1.71175    0.71429   -1.0865    -0.074049   0.197828  
C  3.03376   2.26145    1.17575   -0.0496794 -0.301638  -0.0127532 
C  1.83838   1.56999    1.15433    0.260943  -0.763422  -0.653657  
C  1.78884   0.285296   0.611329   0.617958  -0.510718  -1.23465   
C  0.720794 -0.675447   0.304006  -2.4275     1.00619    0.636866  
C -0.297921 -0.493889  -0.575263   0.627754   0.818227   1.29375   
C -1.56402  -1.17782   -0.711087   0.183271  -1.39317   -0.614127  
C -2.27671  -1.75213    0.351241   0.820888   0.686466   0.51594   
C -3.38076  -2.52413    0.139893  -0.455214  -0.364864  -0.0078524 
C -3.78339  -2.81433   -1.1544     0.448907   0.389097  -0.299058  
N -4.85526  -3.70262   -1.3863    -0.956145  -0.253611   0.252656  
O -5.47525  -4.15309   -0.428731   0.497593   0.224696  -0.270111  
O -5.14668  -3.94937   -2.53976    0.0452995 -0.113826  -0.223429  
C -3.11127  -2.23161   -2.2389    -0.248935  -0.532446   0.354146  
C -2.02185  -1.4419    -2.02355    0.270048   0.621425   0.363164  
C  2.96649  -0.246708   0.0708843  0.301356   0.0707921  0.326288  
C  4.1461    0.441155   0.136648   0.563191  -0.0451595 -0.141776  
H  6.25523   2.84773    2.71004    0.249324   0.0478156  0.00540169
H  4.70537   3.58103    2.34994   -0.0542626  0.147862   0.207377  
H  6.15033   4.23787    1.56912   -0.137773  -0.522666   0.0284824 
H  6.50746   3.11945   -0.774046  -0.15302    0.085806  -0.184795  
H  7.42704   2.13112    0.317462   0.533987  -0.0393591  0.422642  
H  6.34387   1.34515   -0.77024   -0.272408   0.108701  -0.0755096 
H  2.97888   3.27138    1.52806    0.135318   0.250224   0.210251  
H  0.985261  2.06911    1.54283   -0.681537   0.0563962  0.138416  
H  0.700136 -1.48975    1.01096   -0.0737474 -0.470779  -0.182348  
H -0.285971  0.381965  -1.19909    0.409855   0.274168  -0.300615  
H -1.94933  -1.55024    1.37241   -0.043604  -0.0685507 -0.320983  
H -3.94549  -2.96432    0.943467   0.02042   -0.0152978  0.20229   
H -3.39773  -2.49059   -3.23251   -0.295243  -0.0661145 -0.420062  
H -1.51447  -1.00741   -2.87943    0.0401843 -0.0691772  0.237093  
H  2.95063  -1.24606   -0.366565   0.0124465  0.351934   0.0892955 
H  5.03067  -0.0216488 -0.263186   0.134775  -0.13319   -0.0470736 
36
Energy=-233.867026428 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89816   0.38191      0.763305 -0.0248582 -0.896512     0.104871 
N  6.11559  -0.44018     -0.138789  0.516214  -0.000192376 -0.0275057
C  6.87068  -1.17202     -1.13781  -0.458501  -0.0989264    0.108042 
C  4.76019  -0.279758    -0.227154 -0.72877   -0.158921     0.344577 
C  3.92859  -0.234718     0.914131 -0.425502   0.336751    -0.397508 
C  2.55453  -0.0658633    0.815403  0.926221  -0.357249     0.0480525
C  1.90678  -0.0251037   -0.412371 -0.471385  -0.0274213   -0.217122 
C  0.45965   0.0712459   -0.52896  -0.0610204  0.141775    -0.0152536
C -0.433832  0.296979     0.468595  0.965589  -0.528416    -0.319814 
C -1.86041   0.346908     0.386229 -0.209749   0.270389     0.0277819
C -2.59374  -0.173983    -0.675165 -0.737168  -0.214163    -0.169834 
C -3.98576  -0.109197    -0.725791  0.814741   0.357506     0.475238 
C -4.64208   0.505583     0.336402 -0.1721    -0.156591     0.328432 
N -6.0899    0.508154     0.417923  0.882437   0.489211     0.434024 
O -6.6944    0.000980034 -0.486326 -0.519037  -0.467993    -0.802416 
O -6.6083    1.02313      1.38917   0.0900487  0.00533916   0.0538006
C -3.91405   0.998175     1.42543  -1.16275    0.116972     0.581115 
C -2.5567    0.932958     1.45666   0.148537  -0.200944    -0.321999 
C  2.71849  -0.135175    -1.54654   0.426448   0.110171     0.209404 
C  4.09528  -0.23898     -1.44931  -0.330552   0.0937359   -0.747297 
H  7.52912   1.05222      0.177343  0.172016   0.0249798    0.117503 
H  7.51908  -0.252391     1.43723  -0.202463   0.387807    -0.442989 
H  6.21643   0.95799      1.36713  -0.0770384  0.258547     0.205512 
H  6.1967   -1.61949     -1.86467  -0.100631  -0.0422017    0.0666934
H  7.56368  -0.542934    -1.70051   0.172282   0.0514253    0.21909  
H  7.38988  -2.00578     -0.643817  0.191338   0.31272     -0.0871718
H  4.35446  -0.332585     1.88577   0.28892    0.027004     0.452803 
H  1.95054  -0.064052     1.69464  -0.0220638  0.0665283    0.493663 
H  0.11298  -0.00904946  -1.55725  -0.105127   0.0226596    0.174504 
H -0.075404  0.388632     1.48222   0.194891   0.187266     0.0627833
H -2.06129  -0.735751    -1.4149    0.0607079 -0.00282531  -0.414289 
H -4.53732  -0.505789    -1.5505   -0.172678  -0.178976    -0.203659 
H -4.49525   1.37027      2.28178   0.358891  -0.0339403   -0.469981 
H -2.01124   1.29055      2.30347   0.153619   0.181223     0.283528 
H  2.28193  -0.0956169   -2.52285  -0.20465   -0.000586452 -0.320694 
H  4.67657  -0.238782    -2.36938  -0.176858  -0.076151     0.166115 
36
Energy=-232.952582312 Properties=species:S:1:pos:R:3:forces:R:3
C  0.165409  -4.98182   -2.56367   0.479643    0.121603   0.3152    
N  1.38605   -4.19952   -2.55136  -0.217803   -0.130634  -0.710785  
C  2.60227   -4.83805   -3.01944  -0.293289   -0.566839   0.787063  
C  1.43757   -3.01627   -1.86731  -0.246463    1.03037    0.109303  
C  0.447228  -2.01848   -2.00779   0.378159    0.10308    0.567546  
C  0.504483  -0.822855  -1.30527   0.179182   -0.432245  -0.266629  
C  1.58522   -0.49882   -0.495538  0.311934   -0.556346   0.539976  
C  1.72174    0.745488   0.25065  -0.459821    1.17598    0.726934  
C  0.793759   1.34005    1.04421  -1.57604    -0.995294  -1.64948   
C  0.64539    2.65967    1.6207    2.3987      0.393068   0.541934  
C -0.397908   3.5801     1.62046  -0.115319   -0.405956   0.165271  
C -0.301656   4.82014    2.25094   0.832763   -0.682012   0.00930389
C  0.893277   5.12488    2.89611  -0.25543    -0.488405   0.115604  
N  1.03451    6.34131    3.67277  -0.498424   -0.14242    0.338378  
O  1.76617    7.19081    3.24461   0.553866    0.411046  -0.328687  
O  0.408958   6.43097    4.71099  -0.00969734 -0.266866  -0.337467  
C  1.93348    4.18932    2.93315   0.538001    1.2568     1.06851   
C  1.82626    2.98709    2.30804  -0.314387    0.565299  -0.0938252 
C  2.60132   -1.45614   -0.403786 -0.279826   -0.313163  -0.31929   
C  2.51403   -2.67518   -1.05347   0.591272    0.0105334  0.38836   
H -0.690825  -4.32221   -2.41351   0.120425   -0.253899   0.0872615 
H  0.197484  -5.76895   -1.77534  -0.144467    0.392829  -0.288117  
H  0.0909089 -5.46275   -3.52512  -0.256377   -0.253022  -0.359696  
H  2.33966   -5.76031   -3.53255  -0.121828   -0.0348922 -0.0568684 
H  3.19277   -4.24681   -3.72255  -0.170941    0.303462   0.3303    
H  3.19338   -5.13138   -2.14007   0.344895    0.0205132 -0.329639  
H -0.373265  -2.17396   -2.66933  -0.411539   -0.129083  -0.281766  
H -0.244061  -0.0776504 -1.45432  -0.488775    0.221144  -0.0680031 
H  2.69272    1.21565    0.108687 -0.107653    0.142325   0.0992654 
H -0.160008   0.856363   1.18798  -0.28481    -0.813299  -0.419347  
H -1.3355     3.26396    1.21148  -0.321229    0.108229  -0.380923  
H -1.1072     5.52197    2.23681  -0.286691    0.118466   0.00239153
H  2.8064     4.44391    3.55184  -0.30201    -0.152297  -0.434853  
H  2.61705    2.27       2.36213   0.255629   -0.135554   0.0239391 
H  3.45432   -1.27332    0.216137  0.273662    0.120819   0.219263  
H  3.29824   -3.40876   -0.876525 -0.0953096   0.256653  -0.110438  
36
Energy=-233.500967512 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79382   -0.430341  -1.69623   -0.374839   0.498691  -0.112981  
N  5.58418    0.0967128 -2.29715   -0.195822  -0.0897895 -0.155412  
C  5.72933    1.06881   -3.36456    0.693367   0.0583325  0.473562  
C  4.3758    -0.0843364 -1.68256   -0.750436  -0.617844   0.282859  
C  3.94812   -1.3466    -1.21364   -0.431908   0.521521   0.360794  
C  2.72251   -1.52014   -0.585891  -0.091246   0.0609331 -0.511818  
C  1.80648   -0.483257  -0.465782  -0.508641   2.08202    0.0360224 
C  0.44014   -0.474934   0.0750316 -0.185265  -1.31917    0.267112  
C -0.254451   0.405897   0.840577   1.27465   -0.105611  -0.851496  
C -1.55499    0.277862   1.42506   -0.172272  -0.209294   0.0958239 
C -2.42228   -0.768506   1.12742   -0.616624  -0.409242   0.41726   
C -3.65901   -0.916447   1.75439    0.676588   0.699556  -0.190049  
C -4.01621    0.0317455  2.70849    0.0257367 -0.125777   0.262741  
N -5.22849   -0.111854   3.49117    0.232482  -0.356493  -1.08851   
O -5.27179    0.445007   4.55341   -0.0215795  0.500973   0.84832   
O -6.12693   -0.789675   3.03223    0.116847  -0.0903869 -0.124487  
C -3.13328    1.06556    3.04062   -0.835306   0.159742   1.02435   
C -1.9337     1.19957    2.41558    0.0987929 -0.227308  -0.449271  
C  2.19794    0.754531  -0.987279   1.06807    0.0635742 -0.0499389 
C  3.44571    0.943423  -1.55574   -0.364051   0.70035    0.0427664 
H  6.53867   -1.25489   -1.02855    0.134725   0.26344   -0.047042  
H  7.33576    0.370299  -1.14184   -0.251778  -0.416541  -0.150987  
H  7.42896   -0.787326  -2.4902     0.420883  -0.236659  -0.220428  
H  6.12215    0.580692  -4.25351    0.103527  -0.269247  -0.181359  
H  4.80243    1.56292   -3.66347    0.18009   -0.191036   0.390166  
H  6.49197    1.79486   -3.04835   -0.269159   0.275546  -0.179785  
H  4.57383   -2.19969   -1.33916    0.343888  -0.376846   0.0147031 
H  2.41624   -2.49125   -0.26806    0.0528639 -0.539957   0.236762  
H -0.0124597 -1.42507   -0.201405  -0.407799  -0.0494037  0.383348  
H  0.200343   1.35051    1.09587    0.401391   0.077943   0.02288   
H -2.06407   -1.53594    0.472421  -0.140737  -0.169077  -0.362188  
H -4.31996   -1.71999    1.51123   -0.181711  -0.267914  -0.0184515 
H -3.42462    1.71516    3.87891    0.153876  -0.20205   -0.531769  
H -1.25637    1.97851    2.69298    0.183304   0.315942   0.0895644 
H  1.5432     1.59779   -0.912713  -0.240042   0.20493   -0.00413121
H  3.72068    1.94889   -1.86857   -0.121865  -0.213845  -0.0189279 
36
Energy=-232.778517883 Properties=species:S:1:pos:R:3:forces:R:3
C  6.98823  -1.27658    0.451882   0.14306    0.47177   -0.0851851
N  6.13862  -0.139849   0.155089   0.779879   0.469305   0.104014 
C  6.74295   1.17681    0.238616  -0.371404  -0.119046   0.870383 
C  4.78191  -0.29423    0.076589  -0.769791  -0.291616  -0.590139 
C  4.18085  -1.31559   -0.692601  -0.437518   0.175587   0.586577 
C  2.80313  -1.46844   -0.762005   0.053757   0.301396  -0.0927408
C  1.934    -0.570854  -0.155693  -0.556883   2.41211    0.733854 
C  0.471326 -0.453449  -0.269498  -0.937294  -1.27744   -0.466462 
C -0.448248  0.517729  -0.0337488  2.2012     0.795573  -0.238588 
C -1.88971   0.669875  -0.0920937 -0.698258  -2.26862   -0.157294 
C -2.66574   1.38725   -0.996974   0.0656756 -0.0994792 -0.0765648
C -4.0549    1.27555   -1.04439    0.614977  -0.347937   0.749167 
C -4.66365   0.408708  -0.141629   0.135153  -0.198627  -0.267287 
N -6.08858   0.146143  -0.200475   0.388779   0.216525  -0.714337 
O -6.67999   0.057569   0.840058  -0.282956  -0.163954   0.816708 
O -6.60144   0.0272373 -1.29597    0.266727   0.165445   0.0112562
C -3.88711  -0.344693   0.746092  -1.50783   -0.442196   0.35823  
C -2.53415  -0.219561   0.78409   -0.118255   0.356574  -0.250673 
C  2.52331   0.481273   0.553573   1.17919   -0.128937   0.172241 
C  3.89707   0.597196   0.676473  -0.47018    0.467376   0.518821 
H  6.49347  -1.91417    1.18637    0.156813  -0.066237   0.0329388
H  7.97854  -0.935072   0.832302  -0.792635  -0.259864  -0.195499 
H  7.14326  -1.82588   -0.462152   0.305399  -0.533715  -0.301801 
H  7.56221   1.13726    0.952796   0.168808   0.0605513  0.143372 
H  7.16405   1.54442   -0.699555  -0.313431  -0.139936  -0.180586 
H  6.0048    1.87787    0.65384    0.401563   0.0331505 -0.485235 
H  4.7903   -1.99556   -1.24146    0.323108  -0.365414  -0.139806 
H  2.37911  -2.23235   -1.37398   -0.0562915 -0.512169  -0.292312 
H  0.149616 -1.42307   -0.644123  -0.795859   0.0712851 -0.161159 
H -0.114629  1.47943    0.324207   0.857374   0.374958   0.0335767
H -2.15308   1.95546   -1.74571    0.0694381  0.403432  -0.183449 
H -4.64069   1.83808   -1.7387    -0.127993   0.115358  -0.262486 
H -4.41634  -1.09216    1.35503    0.316791   0.448654  -0.146558 
H -1.94807  -0.816693   1.44924    0.163428  -0.204628   0.201544 
H  1.90822   1.19837    1.05633   -0.170372   0.184679   0.11625  
H  4.291     1.39046    1.30892   -0.184174  -0.103918  -0.16077  
36
Energy=-233.541227708 Properties=species:S:1:pos:R:3:forces:R:3
C  7.05501  -0.310246   0.398959  -0.565483   -0.605839  -0.339277 
N  6.11479   0.233284  -0.561584   0.319028   -0.117454  -0.135133 
C  6.63803   1.25376   -1.44963   -0.38851    -0.206051  -0.0170431
C  4.77247   0.0109341 -0.422289  -0.663418   -0.560868  -0.0743483
C  4.24014  -1.27655   -0.187528  -0.54021     0.478999   0.21146  
C  2.87686  -1.49221   -0.0417251  0.11751     0.079488  -0.503983 
C  1.95047  -0.471475  -0.21078   -0.646534    2.12131   -0.130698 
C  0.480981 -0.50194   -0.195911  -0.118015   -1.39897    0.143918 
C -0.469798  0.362493   0.243586   1.45723    -0.0750157 -0.290466 
C -1.88846   0.189799   0.32294   -0.1489     -0.170003   0.014544 
C -2.55043  -0.914304  -0.204717  -0.744672   -0.439204   0.17529  
C -3.92558  -1.09895   -0.0656675  0.739537    0.680977   0.0556352
C -4.63989  -0.127819   0.629776  -0.10606    -0.128924   0.270884 
N -6.04995  -0.299411   0.921527   0.751243   -0.503096  -0.772597 
O -6.56283   0.491133   1.66471   -0.462678    0.657654   0.619414 
O -6.62991  -1.23343    0.403322   0.119951   -0.072651  -0.0696514
C -3.97569   0.966214   1.19598   -1.13106     0.201419   0.605549 
C -2.63531   1.13505    1.046      0.24672    -0.24402   -0.352649 
C  2.46812   0.793723  -0.508492   1.056       0.0992349  0.320793 
C  3.8308    1.02209   -0.590426  -0.389791    0.706619  -0.0531281
H  7.98449  -0.564692  -0.113005  -0.0189837  -0.116073   0.110349 
H  6.63018  -1.20541    0.909126   0.361384    0.655651  -0.466627 
H  7.24305   0.449277   1.1399     0.329865    0.280222   0.530725 
H  5.8266    1.7242    -2.00016   -0.0765301  -0.100122  -0.0154281
H  7.16382   2.05379   -0.924146   0.208993   -0.155122   0.0822285
H  7.28069   0.770641  -2.19952    0.162132    0.173487   0.283311 
H  4.89207  -2.11635   -0.118659   0.328014   -0.366468   0.119761 
H  2.50376  -2.48044    0.106824  -0.0166048  -0.551546   0.214171 
H  0.18788  -1.47158   -0.593293  -0.531356   -0.0557197  0.204117 
H -0.166818  1.32642    0.622198   0.342097    0.0978666  0.154197 
H -1.95126  -1.69113   -0.633466   0.00365082 -0.19065   -0.38216  
H -4.42384  -1.94723   -0.482569  -0.151613   -0.275486  -0.0635942
H -4.57639   1.63763    1.82681    0.348003   -0.219618  -0.430329 
H -2.13363   1.96127    1.50225    0.12789     0.32541    0.138161 
H  1.80727   1.62586   -0.635653  -0.214231    0.199096  -0.0861754
H  4.17195   2.04409   -0.743955  -0.104595   -0.204531  -0.0712213
36
Energy=-233.404893438 Properties=species:S:1:pos:R:3:forces:R:3
C -0.723988  4.97191   2.52478    0.530098  -0.407694   0.70484   
N  0.557808  4.34808   2.2605     0.0292282  0.388135   0.605732  
C  1.73752   5.12037   2.60311   -0.101516   0.0045252 -0.925353  
C  0.638167  3.22427   1.4851    -0.0839713 -1.06923   -0.071775  
C -0.190047  2.09938   1.69672    0.158773   0.157844  -0.650788  
C -0.105598  0.965163  0.901274   0.427221   0.336626   0.464394  
C  0.85998   0.833284 -0.0881407  0.989937   0.183941   0.897705  
C  1.112    -0.417559 -0.799623  -0.569529  -1.17088   -0.628399  
C  1.45882  -1.65174  -0.351413  -0.669366   1.65638    0.587972  
C  1.58628  -2.90355  -1.04053    0.548827  -0.122648  -0.769914  
C  0.857264 -3.22946  -2.17982    0.196228  -0.298879  -0.5718    
C  1.0784   -4.40348  -2.89903    0.26985    0.354424   0.839829  
C  2.06972  -5.26508  -2.43869    0.18434    0.130172  -0.228874  
N  2.44325  -6.44732  -3.19078   -0.612253   0.738174  -0.269483  
O  3.00857  -7.32552  -2.5996     0.499678  -0.618265   0.506097  
O  2.16778  -6.48061  -4.37411   -0.13072    0.16697    0.0859797 
C  2.83291  -4.92637  -1.31554    0.659738  -1.16759   -0.391823  
C  2.60059  -3.78092  -0.621592  -0.54179    0.266511   0.0130473 
C  1.72616   1.91859  -0.25894   -0.470336   0.243135   0.0726589 
C  1.60092   3.0752    0.49095    0.340177   0.114313  -0.578205  
H -0.721079  5.98101   2.10944   -0.11516    0.107123   0.122398  
H -0.932402  4.99858   3.61927    0.0947394  0.169164  -0.563642  
H -1.48777   4.38236   2.04489   -0.306594  -0.0663204 -0.12651   
H  1.611     6.13267   2.22622    0.0209844  0.394323  -0.074327  
H  1.92248   5.20745   3.67588   -0.136239  -0.373004   0.00586111
H  2.60547   4.70036   2.07491   -0.203217   0.0555617  0.587729  
H -0.904709  2.10714   2.4868    -0.411777   0.112797   0.332347  
H -0.725697  0.121258  1.10416   -0.425313  -0.292537   0.149041  
H  0.863657 -0.273663 -1.84921    0.336772  -0.356298  -0.217661  
H  1.68904  -1.78378   0.694464   0.0944907  0.378588   0.328037  
H  0.184051 -2.49071  -2.56364   -0.441421   0.0460199 -0.0612568 
H  0.506228 -4.64654  -3.76804   -0.126253  -0.0512378 -0.290482  
H  3.67291  -5.59204  -1.0688    -0.492717   0.308395   0.0248331 
H  3.20447  -3.51967   0.220766   0.215823   0.0564293  0.291713  
H  2.48268   1.88554  -1.01519    0.293516  -0.114181  -0.233401  
H  2.2528    3.91389   0.254179  -0.0522497 -0.260787   0.0334817 
36
Energy=-233.302327836 Properties=species:S:1:pos:R:3:forces:R:3
C  5.44313   2.03362    3.35159   0.230448  -0.812422   -0.0212912 
N  5.49183   1.40778    2.0447    0.749582   0.442752    0.754792  
C  6.72027   1.60682    1.29934  -0.463134  -0.154167   -0.558635  
C  4.35349   0.922963   1.46177  -0.652739  -0.744044   -0.177448  
C  3.45194   0.080518   2.14997  -0.119194   0.348639   -0.514905  
C  2.29606  -0.402316   1.55238   0.339232   0.0155999  -0.25719   
C  2.00595  -0.162113   0.215664  0.545874   1.17322    -0.425702  
C  0.842586 -0.621931  -0.541261 -1.34886   -0.562879    0.15419   
C -0.400159 -0.0805944 -0.624449  1.77031   -0.282564    0.954664  
C -1.57355  -0.644765  -1.21552  -0.442022  -0.00061889 -0.693973  
C -1.75782  -2.00636   -1.43406  -0.433055  -0.302074   -0.0391445 
C -2.91346  -2.52008   -2.02148   0.307766   0.90433    -0.04693   
C -3.90368  -1.61636   -2.39529   0.0121717  0.0391304   0.283212  
N -5.18324  -2.07338   -2.90195   0.738973  -0.458065   -0.532971  
O -6.17278  -1.62551   -2.39152  -0.563646   0.495904    0.378355  
O -5.18247  -2.88489   -3.80678   0.233611  -0.00366313  0.181883  
C -3.742    -0.249045  -2.14436  -1.47427   -0.0851967  -0.272047  
C -2.6065    0.236581  -1.57654   0.392767  -0.340464    0.156723  
C  2.92894   0.617679  -0.489554  0.267289   0.164096    0.552353  
C  4.04884   1.15264    0.123161  0.0311412  0.235324   -0.595631  
H  5.97304   2.98663    3.3096   -0.0286367 -0.0534188   0.18889   
H  5.89133   1.36912    4.12595  -0.0977865  0.464404   -0.290824  
H  4.40873   2.2024     3.6021   -0.315492   0.141701    0.23775   
H  6.50811   2.17932    0.399315  0.137807   0.234808   -0.262998  
H  7.47717   2.16573    1.85373  -0.266634  -0.373693    0.15382   
H  7.1017    0.632182   0.962688  0.147739   0.188486    0.23448   
H  3.65237  -0.201538   3.15758   0.101     -0.00998931  0.512125  
H  1.64964  -1.05923    2.08947  -0.302752  -0.187351    0.434531  
H  1.05765  -1.56188   -1.0455   -0.260242   0.0116005  -0.161159  
H -0.596446  0.859017  -0.131601  0.230184   0.227112    0.0879706 
H -1.02457  -2.67491   -1.03197   0.262103  -0.300875   -0.115974  
H -3.03977  -3.56736   -2.1915   -0.0490556 -0.318782    0.00974554
H -4.60412   0.39904   -2.35958   0.531584  -0.225947    0.0115842 
H -2.50241   1.2796    -1.36733   0.0299752  0.365625   -0.0159328 
H  2.7555    0.851619  -1.51937  -0.114139   0.0270306  -0.345452  
H  4.68433   1.8175    -0.458682 -0.127904  -0.263549    0.0411387 
36
Energy=-233.558932473 Properties=species:S:1:pos:R:3:forces:R:3
C  1.54866  -5.25654   2.20042    0.805005   0.283184   -0.373758 
N  1.87014  -3.9807    2.80944    0.0572673 -0.608045    0.549244 
C  2.0902   -4.00827   4.24285    0.0580754  0.549355   -0.155466 
C  1.67678  -2.81298   2.12409    0.335174   0.526274   -0.633841 
C  2.1395   -2.62713   0.802175  -0.480673   0.408464    0.0753508
C  1.93383  -1.44064   0.112074   0.171032  -0.501858    0.471421 
C  1.34442  -0.335618  0.71224   -0.45566    0.180527    0.21645  
C  1.14343   0.940037  0.0397675  0.13148    0.301588   -0.634667 
C  0.864388  1.14036  -1.27415    1.11536   -1.02462     1.22661  
C  0.819829  2.37668  -1.99355   -0.741118   0.698105   -0.194672 
C  1.71561   3.43046  -1.84258    0.127766   0.373432   -0.219829 
C  1.58749   4.62779  -2.54576   -0.504108  -0.82906     0.0634899
C  0.514525  4.74866  -3.42389    0.212375  -0.0455358  -0.244838 
N  0.373342  5.91143  -4.2788     0.752715  -0.281835    0.656186 
O -0.709392  6.12555  -4.75014   -0.874733   0.095914   -0.408446 
O  1.35671   6.59887  -4.47289    0.0691414 -0.106234    0.168733 
C -0.369039  3.6793   -3.6095    -0.453545   0.83952    -1.06135  
C -0.23405   2.52076  -2.91152    0.425437   0.00615484  0.182931 
C  0.942922 -0.492393  2.04323    0.125051  -0.516131    0.0444475
C  1.08973  -1.69576   2.71115   -0.40266    0.575643    0.330769 
H  1.62439  -6.04102   2.95516    0.0936406  0.080217   -0.272857 
H  2.22727  -5.47037   1.34261   -0.354772  -0.0483813   0.568082 
H  0.537527 -5.20161   1.83187   -0.50323   -0.249895   -0.284392 
H  1.88675  -3.0288    4.66952    0.0644675  0.0344398   0.0307485
H  1.44232  -4.71645   4.76378    0.139178  -0.109325   -0.167088 
H  3.15296  -4.21416   4.43494   -0.203717  -0.266192    0.0877206
H  2.664    -3.41171   0.307834   0.157997  -0.43411    -0.210487 
H  2.32001  -1.32129  -0.875084   0.152655  -0.137989   -0.486938 
H  1.23036   1.79277   0.710072  -0.135905   0.0289459  -0.213127 
H  0.76685   0.285529 -1.92534   -0.24979   -0.30644     0.0881323
H  2.5866    3.25663  -1.2447     0.181788   0.133076    0.408151 
H  2.27751   5.43304  -2.41505    0.241619   0.20808    -0.0170564
H -1.12784   3.79517  -4.39713    0.246147  -0.061743    0.525384 
H -0.899884  1.70129  -3.07772   -0.265364  -0.239393   -0.0352692
H  0.468434  0.317132  2.55788   -0.148847   0.314619    0.129292 
H  0.683354 -1.77753   3.71743    0.110746   0.129242   -0.209062 
36
Energy=-233.024151839 Properties=species:S:1:pos:R:3:forces:R:3
C  4.34478    4.76892  -1.27241   -0.350635   0.352001    0.601942 
N  3.96081    4.10639  -0.0413017 -0.20314    1.21253    -0.067299 
C  4.52433    4.65338   1.17858    0.178321  -0.94885     0.0499098
C  3.34264    2.88674  -0.0725912 -0.827709  -0.525015   -0.148771 
C  2.22677    2.62612  -0.899041   0.330259  -0.566563    0.106766 
C  1.60908    1.38359  -0.928699   0.181642   0.77158     0.421296 
C  1.99273    0.353207 -0.080287  -0.310233   0.427255    0.356779 
C  1.24627   -0.895255  0.0134685 -0.704129  -1.06186    -0.512979 
C -0.0880622 -1.11538  -0.110972   1.00431    2.1147      1.23486  
C -0.901967  -2.28597   0.107444   0.68401   -1.7859     -0.877699 
C -1.72705   -2.64103   1.16991   -0.106339   0.290244   -0.228688 
C -2.40117   -3.86074   1.21841    0.597241   0.176532   -0.843364 
C -2.22432   -4.73845   0.152898  -0.110679   0.612142   -0.140446 
N -2.97801   -5.97453   0.0698035 -0.546961   0.21449    -0.041581 
O -2.40608   -6.99233   0.347827   0.471871  -0.548018    0.138693 
O -4.14092   -5.91137  -0.27791    0.345555   0.294132    0.104417 
C -1.42619   -4.37299  -0.937097  -0.857913  -1.4763     -0.473167 
C -0.770558  -3.18265  -0.966239  -0.152202  -0.00209537  0.54993  
C  3.05559    0.626608  0.787411   0.0926655  0.12654    -0.453801 
C  3.71332    1.84436   0.772087   0.387731  -0.395012    0.386594 
H  5.38475    4.52745  -1.49809    0.154404   0.19915    -0.161619 
H  4.20788    5.87152  -1.18524    0.181666  -0.672426   -0.0222422
H  3.70676    4.40582  -2.06129   -0.0312295 -0.0399829  -0.348219 
H  5.52328    4.24686   1.3188     0.510804  -0.0015496   0.192696 
H  4.62849    5.7404    1.16625   -0.407632  -0.176969   -0.215183 
H  3.92892    4.31295   2.03784    0.0128796  0.327057   -0.269402 
H  1.83636    3.39654  -1.5228    -0.103148   0.384998   -0.364189 
H  0.751046   1.22648  -1.54266   -0.304332   0.0471293  -0.433647 
H  1.92697   -1.73902   0.106822  -0.321427  -0.204093    0.391192 
H -0.750841  -0.270526 -0.21698    0.12732    0.689094   -0.058535 
H -1.92451   -1.89555   1.91259    0.0947397  0.0804538   0.486353 
H -3.02576   -4.12535   2.04394   -0.20264    0.0181794   0.238837 
H -1.41612   -5.06022  -1.7957     0.191582   0.335657    0.409201 
H -0.182435  -2.90271  -1.81373    0.226819   0.0226583  -0.241229 
H  3.40901   -0.130756  1.45586    0.0388298 -0.29872     0.25702  
H  4.58385    1.96599   1.41382   -0.272298   0.00682961 -0.0244301
36
Energy=-232.661202422 Properties=species:S:1:pos:R:3:forces:R:3
C  3.95525  -4.67394  -2.39588    0.378139    0.0982327   0.192557  
N  4.25421  -3.50754  -1.58829    0.746533   -0.801663    0.172556  
C  5.56805  -3.48349  -0.974199  -0.291931    0.522501    0.19559   
C  3.25177  -2.66208  -1.19974   -0.622911    0.771755   -0.150917  
C  2.29979  -2.15023  -2.10961   -0.207691   -0.17751     0.658744  
C  1.28228  -1.29719  -1.70549    0.391004   -0.00617107  0.141577  
C  1.19617  -0.823428 -0.40288    1.73722     0.87792     0.643436  
C  0.322201  0.251134  0.083699  -1.38287     0.932021   -0.227717  
C  0.517721  1.5275    0.504472   1.86846    -2.4564      0.530368  
C -0.360941  2.48679   1.12707   -1.932       0.29525    -0.875409  
C -0.493166  2.87637   2.45613    0.324619    0.0808728  -0.221812  
C -1.45399   3.79656   2.87392   -0.0537624  -0.259817   -1.01083   
C -2.30077   4.32935   1.90642    0.642969   -0.0320702  -0.188165  
N -3.2476    5.37663   2.23742    0.299508    0.469323   -0.02996   
O -4.33108   5.04041   2.62902   -0.606632   -0.329282    0.250445  
O -2.89377   6.53104   2.09812    0.169484   -0.448198   -0.0883546 
C -2.14941   3.97124   0.561986  -1.06803     1.41884     0.0317527 
C -1.21178   3.06781   0.17177    0.0400444  -0.102769    0.564614  
C  2.17545  -1.27548   0.488181   0.27639    -0.43791    -0.411796  
C  3.15221  -2.17644   0.100905  -0.124283   -0.0353691   0.70838   
H  2.98876  -5.0821   -2.09577    0.0431979  -0.164994   -0.0906186 
H  4.75643  -5.44079  -2.28575   -0.658523    0.550006    0.00157378
H  3.91611  -4.36515  -3.42755   -0.0885071  -0.182513   -0.65386   
H  5.53124  -2.92655  -0.0407814  0.0772952   0.0606526   0.0283401 
H  5.94653  -4.47823  -0.729536  -0.0633135   0.0463794  -0.259393  
H  6.25889  -2.93756  -1.63257    0.0905537  -0.336376    0.0135394 
H  2.35226  -2.41752  -3.13957    0.00118376 -0.254135   -0.449244  
H  0.59565  -0.905434 -2.42169   -0.302945    0.0471516  -0.464079  
H -0.689719 -0.136628 -0.0146496 -0.447109    0.501249    0.338063  
H  1.52566   1.90432   0.584192   0.643058   -0.277354   -0.203206  
H  0.246785  2.53042   3.14829    0.0320292  -0.292542    0.401239  
H -1.55096   4.08168   3.89908    0.0676729   0.0710758   0.300183  
H -2.77276   4.50957  -0.166859   0.253702   -0.423305    0.270235  
H -1.08834   2.81872  -0.860318  -0.0391821  -0.113854   -0.308884  
H  2.15577  -0.959182  1.51039   -0.032319    0.21024     0.304203  
H  3.83476  -2.5521    0.860799  -0.161057    0.178763   -0.113152  
36
Energy=-234.215364868 Properties=species:S:1:pos:R:3:forces:R:3
C -2.98369  -1.30565    3.62062    0.0572082   -0.00667529  -0.0123278 
N -2.94007  -0.278573   2.60909   -0.0767679    0.0793421    0.0160949 
C -4.10097   0.561262   2.42524    0.114403    -0.0266778   -0.0826058 
C -1.82215  -0.0922068  1.84905   -0.103783     0.120114     0.0307178 
C -0.739862 -0.983008   1.91223    0.125568    -0.109005     0.0507358 
C  0.385586 -0.801978   1.14648   -0.0250893    0.0575247   -0.0220195 
C  0.502702  0.2782     0.262463  -0.0207168   -0.0069827   -0.0464937 
C  1.64568   0.505994  -0.581161  -0.125228     0.142325    -0.00591772
C  2.74921  -0.258818  -0.665945   0.175208    -0.0594664    0.00659361
C  3.89514  -0.0180028 -1.50713   -0.0489545   -0.00909438  -0.00885156
C  4.00215   1.07178   -2.38796   -0.0156779   -0.112918     0.0457006 
C  5.11446   1.24074   -3.17345    0.131011    -0.0663012   -0.0462628 
C  6.16055   0.317116  -3.10712   -0.0517962    0.0465551    0.0538772 
N  7.31641   0.487351  -3.92698   -0.0629209    0.0686267   -0.0904987 
O  7.34113   1.44015   -4.68808    0.0181734   -0.0904251    0.0892763 
O  8.21122  -0.332475  -3.82787    0.010453     0.027461    -0.00547065
C  6.08391  -0.770712  -2.23822   -0.0907651    0.0996482    0.02343   
C  4.96532  -0.925192  -1.45167    0.104921    -0.0176915   -0.0684865 
C -0.576688  1.17146    0.207134  -0.0398288    0.021081    -0.0236165 
C -1.70425   1.00457    0.975161   0.102979    -0.0848198   -0.0293084 
H -3.85807  -1.16907    4.25063   -0.01409      0.0574988    0.0140174 
H -2.09448  -1.26384    4.25375   -0.0165284    0.0511474    0.0425229 
H -3.03738  -2.30467    3.18048   -0.024998    -0.0758748   -0.074703  
H -3.93255   1.57999    2.79153    0.022382    -0.0207391    0.0203899 
H -4.36998   0.613344   1.36719   -0.00524035   0.00181822   0.00667459
H -4.94182   0.137831   2.96202   -0.0828126   -0.0432518    0.07133   
H -0.778309 -1.83653    2.57096   -0.00522498   0.0140345   -0.0400607 
H  1.19162  -1.51334    1.23177   -0.00570901  -0.0252454    0.0110593 
H  1.57256   1.39446   -1.1978    -0.000873962 -0.032674     0.0264158 
H  2.82586  -1.1463    -0.0515697 -0.00661576   0.00951137  -0.0105214 
H  3.19904   1.78362   -2.46297   -0.0542215    0.0634734    0.0193038 
H  5.19671   2.07795   -3.84906    0.0271009   -0.000878628 -0.0238041 
H  6.90667  -1.46656   -2.19662    0.00686595  -0.0274648   -0.00153064
H  4.9053   -1.76651   -0.778106  -0.00716404  -0.0228914    0.0181342 
H -0.520423  2.01763   -0.466761  -0.00515218  -0.0296486    0.0632857 
H -2.49405   1.73297    0.903982  -0.00611472   0.00856448  -0.0170803 
36
Energy=-233.372465989 Properties=species:S:1:pos:R:3:forces:R:3
C -1.4374   -4.83186  -1.37865   -0.130715   -0.0757811  0.107511 
N -0.950252 -4.37349  -0.100933  -0.265318    0.455668   0.0900722
C -1.18531  -5.19417   1.06447   -0.143932   -0.0817102 -0.220062 
C -0.277336 -3.19159   0.0105235  0.029037   -0.02289    0.0636396
C -0.169205 -2.30824  -1.07432    0.184609    0.228655   0.0368985
C  0.503463 -1.11596  -0.965994  -0.0344204   0.0459937  0.122495 
C  1.10847  -0.724087  0.235007  -0.271183   -0.0257741 -0.101489 
C  1.76996   0.54088   0.419137   0.557608    0.484816   0.019136 
C  1.69051   1.6289   -0.368145  -1.29752     0.700207  -1.55609  
C  2.26027   2.96948  -0.315106   1.22232    -0.772947   1.51512  
C  1.94573   4.15606  -0.999248  -0.303091   -1.06336    0.004212 
C  2.66696   5.30494  -0.79268    0.535013    0.223995   0.366218 
C  3.73608   5.30368   0.106632  -0.481649   -0.626649  -0.166333 
N  4.49487   6.49387   0.318401   0.461909    1.01413    0.168678 
O  4.11832   7.26048   1.18917    0.0673813  -0.425465  -0.330549 
O  5.46925   6.68464  -0.386452  -0.347151   -0.213154   0.194705 
C  4.06729   4.14222   0.803446   0.0264145   0.360689  -0.0612445
C  3.33212   2.9984    0.59134    0.367146    0.707196   0.11815  
C  1.00603  -1.61216   1.31523    0.117628    0.0752523 -0.0317931
C  0.342494 -2.81169   1.21551    0.0517307   0.158636  -0.184386 
H -0.893206 -5.72018  -1.68666    0.131606   -0.267797  -0.093954 
H -1.29973  -4.06296  -2.14227   -0.148802   -0.474871   0.205426 
H -2.50046  -5.08318  -1.34121   -0.0338479   0.0250925  0.138237 
H -1.19064  -4.60858   1.99044   -0.174929   -0.110828  -0.365011 
H -2.14158  -5.71649   0.979109   0.00844587  0.113082  -0.0872931
H -0.403211 -5.94104   1.13485    0.257073   -0.359875   0.183172 
H -0.621819 -2.55576  -2.02184    0.147893    0.30269    0.0290406
H  0.560322 -0.471576 -1.82886    0.0271018   0.0279583 -0.0192352
H  2.41498   0.567397  1.28988   -0.167663    0.0256119  0.154115 
H  1.04792   1.60592  -1.23848   -0.414838   -0.543081  -0.120911 
H  1.1356    4.1703   -1.70694   -0.171063   -0.0627329 -0.0857856
H  2.42477   6.21601  -1.31748   -0.0478691  -0.0207186 -0.038451 
H  4.89068   4.16599   1.49939    0.0526603  -0.0464757  0.0329919
H  3.58716   2.09895   1.13082    0.0904425   0.190433  -0.0603781
H  1.46133  -1.34045   2.25979   -0.0124789  -0.0304837 -0.0466772
H  0.312028 -3.46166   2.07342    0.110444    0.0844941  0.0198234
36
Energy=-233.360126937 Properties=species:S:1:pos:R:3:forces:R:3
C  3.18925    -4.40195    3.27276   0.0903659  -0.0136357    0.0250961 
N  3.62695    -3.65473    2.11946   0.400129   -0.232929     0.43019   
C  4.95571    -3.9041     1.61034  -0.181426   -0.127974    -0.133241  
C  2.80471    -2.74602    1.51921  -0.0271202   0.0687205   -0.177674  
C  1.57357    -2.38766    2.08909   0.0388036  -0.220942    -0.104532  
C  0.744495   -1.47079    1.49096  -0.289565    0.502312    -0.63589   
C  1.0925     -0.846683   0.286228  1.96177     0.537083     0.319665  
C  0.464385    0.283311  -0.388513 -1.67336     0.139641    -0.185905  
C  0.779063    1.5723    -0.61081   0.883687   -1.61868      0.116229  
C  0.00530913  2.54876   -1.34263  -0.86273     0.535484    -0.116121  
C -0.569722    2.36568   -2.61179   0.315775   -0.278464     0.562923  
C -1.33919     3.34457   -3.18839  -0.078924    0.624374    -0.0509002 
C -1.55615     4.54801   -2.51277   0.262648   -0.456117     0.144592  
N -2.35148     5.569     -3.11459  -0.328382    0.542892    -0.361482  
O -2.07143     5.91845   -4.24913  -0.0647081  -0.325985     0.313157  
O -3.26112     6.04221   -2.45789   0.301852   -0.106634     0.00289665
C -1.00251     4.755     -1.24989  -0.283917   -0.0143385   -0.267471  
C -0.237665    3.76277   -0.68044   0.165511   -0.0486185   -0.166017  
C  2.31946    -1.2125    -0.285431  0.132293   -0.0245381    0.224885  
C  3.15305    -2.13514    0.300201 -0.0909074  -0.236411     0.131687  
H  2.71962    -3.73248    3.98787   0.0384618   0.0147289    0.255498  
H  4.03499    -4.88942    3.76305  -0.058249    0.122609    -0.139943  
H  2.46329    -5.17432    3.00615  -0.0664962  -0.0696421   -0.0824545 
H  5.585      -4.44157    2.32831  -0.338281    0.142223    -0.0615516 
H  4.89973    -4.49172    0.690495  0.122654   -0.151753    -0.0907694 
H  5.4333     -2.96045    1.37395   0.23047     0.20923      0.0193837 
H  1.25759    -2.83194    3.02004  -0.0801702   0.0520553   -0.1027    
H -0.19248    -1.22959    1.96729  -0.0735353   0.124348     0.0377607 
H -0.494709   -0.0903507 -0.728327 -0.557054    0.536172    -0.323775  
H  1.73548     1.94892   -0.272628  0.0500457  -0.00928254   0.29842   
H -0.399697    1.45132   -3.1525    0.0372816  -0.182676     0.0370342 
H -1.7812      3.20345   -4.16247   0.0138176  -0.000884871 -0.0324038 
H -1.1901      5.68785   -0.742472  0.00709039  0.0151302    0.053159  
H  0.190737    3.92165    0.297482  0.0194221  -0.0153031    0.0145162 
H  2.62084    -0.748509  -1.21666  -0.0186836  -0.0186645    0.0815593 
H  4.0749     -2.39032   -0.194245  0.0014281  -0.0135277   -0.03582   
36
Energy=-233.521515739 Properties=species:S:1:pos:R:3:forces:R:3
C -2.17962   -2.04391     4.30472    0.0936044 -0.0945137  0.149221  
N -0.881139  -2.33579     3.74906    0.0271679 -0.196309   0.026563  
C -0.178409  -3.50065     4.23515   -0.316326  -0.0300577  0.0287452 
C -0.332459  -1.53841     2.78715    0.13004   -0.0471041 -0.0940855 
C -0.931174  -0.324754    2.4164     0.146077  -0.0465485  0.0175359 
C -0.380765   0.483009    1.45186    0.701752   0.412966  -0.59966   
C  0.807502   0.134758    0.797077   0.466815  -1.73707   -0.246154  
C  1.59468    0.765785   -0.257622  -0.791299   1.82372   -0.0764957 
C  1.86445    0.417572   -1.5288    -0.0498332 -0.525475   0.762028  
C  2.53572    1.2204     -2.52103    0.192533   0.267773  -0.0792817 
C  3.25464    2.38994    -2.2206    -0.194925  -0.142385  -0.00696524
C  3.83798    3.13703    -3.21274   -0.0139955  0.0839976 -0.268076  
C  3.71664    2.73937    -4.54651   -0.030449  -0.0899306  0.179449  
N  4.31808    3.51795    -5.58053    0.0592593  0.211223  -0.094225  
O  4.64353    4.66361    -5.31733   -0.0153692 -0.22661    0.010697  
O  4.46572    2.99837    -6.6718    -0.0462397  0.0268799  0.0824035 
C  3.01376    1.58035    -4.87341    0.132347   0.0764638  0.10377   
C  2.43854    0.837039   -3.86823    0.0425786 -0.033201   0.0508058 
C  1.39948   -1.08235     1.16349   -0.301976  -0.366843   0.224446  
C  0.852769  -1.90246     2.12142   -0.126661   0.269733   0.0012179 
H -2.73887   -1.41011     3.62233   -0.122312  -0.188717   0.0512897 
H -2.08227   -1.51982     5.2582    -0.0282687  0.0563393  0.148118  
H -2.7632    -2.95184     4.47722    0.207618  -0.0871606 -0.066444  
H -0.0390843 -3.48431     5.32174   -0.143557   0.152577  -0.063727  
H -0.726347  -4.40826     3.96951   -0.0685846 -0.0953224  0.0585241 
H  0.796508  -3.55065     3.76453   -0.0494848 -0.142928   0.342994  
H -1.84424   -0.00321237  2.89266    0.145183   0.159815  -0.100284  
H -0.879457   1.40561     1.20064   -0.0197692  0.0953169 -0.0902163 
H  1.8687     1.75664     0.0859987  0.190429   0.396398  -0.354324  
H  1.59269   -0.570908   -1.87522   -0.262315  -0.0325677  0.02656   
H  3.3444     2.71897    -1.20029    0.0423317 -0.0407818  0.113305  
H  4.39054    4.0345     -2.98174    0.0199612  0.0200861 -0.0259013 
H  2.94007    1.28711    -5.90853   -0.0234747 -0.0085803 -0.0228011 
H  1.89487   -0.060781   -4.12012   -0.0311422 -0.0188143  0.00201235
H  2.32015   -1.38245     0.67807   -0.106465  -0.0101636  0.0327942 
H  1.34208   -2.83433     2.34858    0.144749   0.107792  -0.223839  
36
Energy=-232.918809737 Properties=species:S:1:pos:R:3:forces:R:3
C  6.98092  -1.14064   -0.255657   0.15906     0.096378   -0.0790251
N  5.9557   -0.499697  -1.04186   -0.103269   -0.0342808   0.161708 
C  6.3366    0.147127  -2.27618    0.276694   -0.283633    0.0868215
C  4.65412  -0.506423  -0.632005  -0.0309509   0.0238164  -0.128103 
C  4.28986  -0.992047   0.633045  -0.314648   -0.0594533  -0.0924402
C  2.98197  -0.997226   1.05159   -0.883148   -0.00664216  0.057514 
C  1.95126  -0.512587   0.236267  -0.476979    1.90401    -1.59328  
C  0.532382 -0.244306   0.480294  -0.155537   -1.59338     1.75594  
C -0.407243  0.606935   0.0303933  0.464791    1.40807    -1.70424  
C -1.83445   0.780269   0.271906   0.301621   -1.57688     1.54928  
C -2.77522   1.68414   -0.250501   1.08128    -0.209797   -0.112278 
C -4.07602   1.6835     0.186188  -0.321601   -0.23923     0.490683 
C -4.48006   0.776722   1.1692     0.576831    0.101334   -0.314548 
N -5.8315    0.780413   1.62827   -0.842664    0.0642904   0.376435 
O -6.20954   1.73437    2.28763    0.246167   -0.228927   -0.367973 
O -6.5307   -0.175197   1.34443    0.32029     0.155196    0.0854442
C -3.56938  -0.135187   1.70149   -0.324408    0.013867   -0.137894 
C -2.26926  -0.127839   1.25049   -0.862765    0.00697539  0.238247 
C  2.31677  -0.0354219 -1.03053    0.775553    0.0899023  -0.339849 
C  3.62145  -0.0333675 -1.46285   -0.116331   -0.0881823   0.129909 
H  7.82403  -0.467413  -0.128966   0.193596    0.139241    0.0169085
H  7.33749  -2.04859   -0.747356   0.0258829  -0.082085   -0.0963731
H  6.61653  -1.416      0.737344   0.305409    0.116194   -0.399734 
H  6.55314   1.21272   -2.1421    -0.00460797 -0.0319924   0.111083 
H  7.2209   -0.33571   -2.69977   -0.0325358   0.00530749  0.139974 
H  5.52852   0.04815   -2.99149    0.140476   -0.015553   -0.219873 
H  5.04345  -1.37131    1.30548   -0.350458    0.0157794   0.108535 
H  2.75214  -1.38237    2.03232   -0.0680605   0.0190864   0.142619 
H  0.25674  -0.991632   1.21547   -0.62636     0.0103477   0.399455 
H -0.135619  1.35456   -0.703248   0.685314    0.143785   -0.246369 
H -2.47707   2.39952   -0.996602   0.115521    0.0784519  -0.156299 
H -4.7983    2.37703   -0.215618   0.0363802   0.0356131  -0.0276962
H -3.90483  -0.832118   2.45292    0.0124887  -0.043321    0.0482536
H -1.56367  -0.833862   1.66131   -0.214444    0.0835298   0.0251587
H  1.5451    0.34799   -1.68691    0.162667   -0.0948058   0.0522627
H  3.84026   0.328523  -2.45309   -0.151257    0.0769782   0.0397279
36
Energy=-233.679808637 Properties=species:S:1:pos:R:3:forces:R:3
C  3.3855     4.47307   2.87953   0.174874    0.174611   -0.0972059 
N  3.88859    3.74725   1.73931   0.0854593  -0.176592   -0.0264097 
C  5.1004     4.21774   1.10923  -0.0690443  -0.0567447   0.115782  
C  3.24874    2.63451   1.27614   0.087388   -0.0771923  -0.026105  
C  1.99984    2.24614   1.78436  -0.0303684  -0.168984   -0.0575656 
C  1.35015    1.1295    1.31874  -0.0492689  -0.073723   -0.298168  
C  1.90238    0.329268  0.31044  -0.129158    0.67926    -0.14496   
C  1.21841   -0.785987 -0.294867  0.0466875  -0.609569    0.206317  
C -0.0965531 -0.943082 -0.531722  0.210665    0.231507    0.317657  
C -0.735708  -2.11958  -1.06656  -0.0797454  -0.191263   -0.193948  
C -0.0437711 -3.2884   -1.42716  -0.081395    0.323875    0.0929467 
C -0.706766  -4.37257  -1.94463  -0.417104   -0.150782   -0.269446  
C -2.09129   -4.32143  -2.12422   0.362287    0.461601    0.250209  
N -2.78019   -5.44669  -2.66861  -0.431261   -0.662044   -0.438803  
O -2.57011   -5.73745  -3.83439   0.126573    0.146122    0.460131  
O -3.54839   -6.04924  -1.94099   0.155936    0.301522   -0.114972  
C -2.80435   -3.1767   -1.77012   0.110041   -0.40256     0.0305753 
C -2.12799   -2.09857  -1.24672   0.138413    0.0295811   0.00197999
C  3.15415    0.714805 -0.190043  0.0117309  -0.193184    0.0996894 
C  3.81704    1.82559   0.274549 -0.301052   -0.179798    0.125707  
H  2.55509    3.93164   3.3238    0.25229     0.221382    0.126997  
H  3.03029    5.46219   2.58163  -0.0145805   0.115685   -0.0387251 
H  4.15094    4.60722   3.64814   0.152727   -0.0545278  -0.106153  
H  5.97957    4.07086   1.74628  -0.0616771  -0.0267496   0.0546238 
H  5.26433    3.69148   0.165448  0.0144621   0.377236    0.290064  
H  5.00835    5.2749    0.889219 -0.01437     0.339381    0.0103861 
H  1.52432    2.82928   2.5575   -0.172166   -0.206033   -0.140322  
H  0.392608   0.871389  1.74238  -0.0620235  -0.0730766  -0.0131872 
H  1.89559   -1.60038  -0.525441 -0.0337414  -0.0303313  -0.258558  
H -0.775598  -0.132365 -0.302406  0.0485737   0.0839959   0.0441195 
H  1.02446   -3.33882  -1.31016   0.0699651  -0.011931    0.0483375 
H -0.175393  -5.27011  -2.22067   0.0343119  -0.00939358 -0.0144588 
H -3.87365   -3.16208  -1.90894  -0.0364252   0.0595784   0.0141128 
H -2.67911   -1.21221  -0.971524 -0.00982702  0.0251186  -0.0138861 
H  3.6102     0.119312 -0.971526 -0.024857    0.0312054   0.0424818 
H  4.7844     2.06253  -0.134683 -0.0643208  -0.247184   -0.079245  
36
Energy=-233.437169446 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75539   0.185607   -1.28943    0.142457    -0.128461   -0.0561875 
N  5.94378  -0.915454   -0.832332  -0.30392      0.00025706  0.0861243 
C  6.57445  -2.19334    -0.595468   0.124056     0.146096   -0.0413761 
C  4.60636  -0.754443   -0.614374  -0.000917603 -0.074788    0.0942012 
C  3.94584   0.430294   -0.973516  -0.184418     0.030862    0.0568487 
C  2.59943   0.595567   -0.759893  -0.190479    -0.0416852   0.198847  
C  1.82193  -0.413876   -0.178074   0.272877    -0.0443358   0.258933  
C  0.414864 -0.319091    0.114874  -0.816504     0.247373   -0.279658  
C -0.285738  0.811771    0.315438   0.321486     2.14023     0.126643  
C -1.69085   1.12326     0.546491  -0.246144    -2.11894    -0.0790679 
C -2.32674   2.28612     1.01378    0.928752    -0.294393   -0.232266  
C -3.68118   2.31357     1.23174   -0.475984    -0.295198   -0.214234  
C -4.44819   1.1706      0.992822   0.542262     0.0636304  -0.0836886 
N -5.85629   1.19196     1.22509   -0.76496      0.165355    0.116684  
O -6.52642   1.98462     0.584519   0.338808    -0.125826    0.217134  
O -6.31086   0.425598    2.05496    0.226886     0.0194311  -0.28366   
C -3.84477   0.00438377  0.523702  -0.19989      0.116753    0.159411  
C -2.48639  -0.00789288  0.303665  -0.821894     0.0270563   0.0987036 
C  2.48578  -1.59361     0.187398  -0.0102272   -0.0707095  -0.160755  
C  3.83436  -1.76644    -0.0140537 -0.198895     0.181043   -0.120934  
H  7.53034  -0.178873   -1.95781    0.103159    -0.0927337  -0.0977446 
H  7.23674   0.689253   -0.448041   0.0644355    0.0604734   0.111528  
H  6.16294   0.926882   -1.83179    0.281456    -0.291374    0.0377367 
H  6.09283  -2.74456     0.219734   0.302838     0.244618   -0.189006  
H  6.54239  -2.80998    -1.49728   -0.0462772   -0.105102   -0.0713894 
H  7.61498  -2.03647    -0.336328   0.19882      0.0469749   0.101449  
H  4.49395   1.2388     -1.43157   -0.252882     0.020612    0.0661909 
H  2.13764   1.52535    -1.05185   -0.0774053    0.019486   -0.0342752 
H -0.107466 -1.26889     0.116075   0.129929    -0.0660122   0.224071  
H  0.232418  1.76175     0.315299   0.76113      0.0180508  -0.029058  
H -1.74873   3.1702      1.21787    0.169096     0.11039     0.0249799 
H -4.16926   3.20673     1.58977    0.0310318    0.0284136   0.00260013
H -4.45708  -0.863545    0.337541  -0.0102159   -0.0655632   0.00455403
H -2.01837  -0.909913   -0.0602355 -0.18504      0.0938369  -0.00416775
H  1.91489  -2.39579     0.638946   0.0528795    0.0585737   0.0150708 
H  4.29351  -2.68712     0.30364   -0.206306    -0.0243959  -0.0242427 
36
Energy=-233.636935936 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81685  -0.752103   0.630506    0.153124    0.0023957  -0.214387  
N  5.83323  -1.58297   -0.0192192  -0.298972   -0.048039   -0.158257  
C  6.27429  -2.78825   -0.682247    0.162435    0.0803064   0.0895614 
C  4.5104   -1.24827   -0.00353282  0.031673   -0.102624   -0.0199718 
C  4.07568  -0.0147859  0.504797   -0.219735    0.060537    0.0885048 
C  2.74606   0.328253   0.519099   -0.041447   -0.0385592  -0.135243  
C  1.76242  -0.535974   0.0215434   0.202128    0.178833   -0.0705645 
C  0.364667 -0.199091  -0.045296   -0.73272     0.00198958  0.289751  
C -0.190399  1.02117    0.0677481   0.713474    1.7957     -0.455441  
C -1.55722   1.51472   -0.0310889  -0.530554   -1.81475     0.351649  
C -2.08867   2.71025   -0.544129    0.795147   -0.275663    0.221484  
C -3.4398    2.94891   -0.527897   -0.248578   -0.13876     0.212683  
C -4.30875   1.99617    0.00969565  0.1747      0.0287678  -0.0225239 
N -5.7136    2.24671    0.0377944  -0.173015   -0.0733069  -0.0779768 
O -6.45919   1.29267    0.184799    0.13743     0.13796     0.055264  
O -6.09196   3.39599   -0.0987189   0.0524985  -0.0470493  -0.0208409 
C -3.80987   0.798597   0.520753   -0.072037    0.0240024  -0.100282  
C -2.45324   0.569301   0.493007   -0.805994    0.0315134  -0.048786  
C  2.1985   -1.77128   -0.478361   -0.0953757  -0.0288591   0.0956907 
C  3.52572  -2.12831   -0.489777   -0.203408    0.286633    0.0601138 
H  7.00875  -1.12014    1.63442     0.0994806  -0.0713729   0.317769  
H  6.46231   0.278473   0.704625    0.311532   -0.260361   -0.102883  
H  7.76502  -0.744065   0.0868434  -0.142757   -0.105901   -0.11323   
H  5.47907  -3.53954   -0.74178     0.447813    0.226988    0.120934  
H  6.61715  -2.5653    -1.6958     -0.00598326  0.00540289 -0.125938  
H  7.10767  -3.21279   -0.134793    0.17254    -0.123191    0.154513  
H  4.79057   0.692826   0.894847   -0.264979    0.0308438   0.0465852 
H  2.46155   1.28736    0.921775   -0.0293234   0.0226524   0.0222435 
H -0.280185 -1.06033   -0.177169   -0.0849574   0.0229865  -0.266296  
H  0.450224  1.8832     0.199907    0.629344   -0.0253724  -0.120202  
H -1.43233   3.46123   -0.947358    0.178241    0.0519546  -0.101988  
H -3.84764   3.86653   -0.922561   -0.00578126  0.00294957 -0.00368593
H -4.49927   0.0733877  0.922831   -0.0400382  -0.00884036  0.039031  
H -2.06605  -0.357765   0.887643   -0.0615864   0.0760532   0.0365019 
H  1.46465  -2.46383   -0.87225     0.0421368   0.0226434   0.0351997 
H  3.79983  -3.09794   -0.869355   -0.246457    0.0715277  -0.0789829 
36
Energy=-233.248675374 Properties=species:S:1:pos:R:3:forces:R:3
C  5.60947   1.27024    3.65807    0.0198509  -0.04662     0.0177     
N  4.58569   0.261827   3.53574    0.151717    0.0168225  -0.111284   
C  4.43959  -0.708059   4.59638    0.203538    0.137416    0.0303935  
C  3.76864   0.221995   2.44351   -0.121994   -0.0686214  -0.017003   
C  3.99043   1.05384    1.33549   -0.0556531  -0.133865    0.00184157 
C  3.17344   1.01465    0.23242   -0.642468   -0.354551   -0.711814   
C  2.08341   0.137911   0.160454  -1.05301    -0.715161    1.52284    
C  1.05582  -0.114072  -0.846118   0.470713    1.06995    -1.8714     
C -0.283699  0.0108497 -0.845147  -1.11966     0.392837    1.78289    
C -1.31987  -0.0301377 -1.86982    1.66764    -0.777296   -1.29328    
C -2.72183   0.0282083 -1.79214    0.693855    0.0426513   0.620728   
C -3.49914  -0.0994109 -2.91565    0.0908346  -0.0333568  -0.320524   
C -2.89651  -0.295714  -4.16067    0.0136998   0.0733678   0.19188    
N -3.70304  -0.434139  -5.33008   -0.17724    -0.0841525  -0.0687739  
O -4.90959  -0.535672  -5.18298    0.182684    0.0554972  -0.0147604  
O -3.14169  -0.451687  -6.41045   -0.0454355   0.00275475  0.075277   
C -1.50746  -0.352226  -4.26832   -0.0203695   0.095675   -0.0194361  
C -0.739372 -0.216896  -3.13453   -0.516868   -0.0520845  -0.839847   
C  1.85902  -0.686502   1.27223    0.214308    0.146256    0.507728   
C  2.66528  -0.64958    2.38475    0.207332    0.032514    0.0287993  
H  5.69545   1.58859    4.69315   -0.0408327   0.0317846   0.162348   
H  5.36609   2.14397    3.04928    0.00726214 -0.103391    0.305062   
H  6.58552   0.897256   3.33735    0.1078     -0.0735773  -0.0550362  
H  4.3586   -1.7325     4.21649    0.111947    0.173682   -0.0658593  
H  5.29096  -0.658087   5.27991   -0.0418187   0.0297617  -0.213557   
H  3.54422  -0.479894   5.16269   -0.325793   -0.0567278   0.322431   
H  4.81953   1.74413    1.33348   -0.0891896  -0.0726189  -0.193266   
H  3.38424   1.67511   -0.593618  -0.0407149   0.0700007  -0.111184   
H  1.56518  -0.311832  -1.78228   -0.150311   -0.0196282  -0.449188   
H -0.79562   0.207892   0.0876234  0.403304    0.169772    0.695912   
H -3.20258   0.163039  -0.839228  -0.00956733  0.0429212   0.209663   
H -4.57547  -0.0537989 -2.85584   -0.00214135 -0.00840038  0.000346718
H -1.06306  -0.495584  -5.24035    6.4783e-05 -0.0281105  -0.0457404  
H  0.336033 -0.259697  -3.21684   -0.183517   -0.00303666 -0.121882   
H  1.02534  -1.37773    1.25017    0.0747236   0.0865949   0.0422408  
H  2.43345  -1.29328    3.2162     0.0153172  -0.0390579   0.00574917 
36
Energy=-233.39405717 Properties=species:S:1:pos:R:3:forces:R:3
C  6.55912   0.442605   2.38564   -0.0479124   0.0794497   0.0588449 
N  5.82838   1.00149    1.27493    0.279838    0.417382    0.00993794
C  6.45239   2.04747    0.49816   -0.156438   -0.0709348  -0.00936223
C  4.58309   0.54627    0.952187  -0.0999429  -0.0468218  -0.127918  
C  3.90354  -0.365354   1.77439    0.18248    -0.06311    -0.109534  
C  2.64868  -0.823297   1.45597   -0.730713   -0.175816   -0.500175  
C  1.9867   -0.396899   0.297538   0.118107    2.16174    -0.318304  
C  0.603107 -0.584561  -0.131693  -0.768017   -1.61115     0.337913  
C -0.434819  0.205654  -0.460611   2.13689     0.169647   -0.276522  
C -1.74393  -0.181434  -0.941987  -1.01433    -0.799896    0.293203  
C -2.06325  -0.762834  -2.18092    0.540426    0.267435    0.458774  
C -3.34807  -1.14565   -2.47327   -0.468952    0.0878866   0.0949742 
C -4.36289  -0.953937  -1.53243    0.347195    0.0301038   0.00272265
N -5.70105  -1.34644   -1.83643   -0.304092   -0.0796374  -0.177103  
O -5.97424  -1.59171   -2.99958    0.109638    0.0195159   0.265919  
O -6.49919  -1.40685   -0.918845   0.115705    0.0293268  -0.11537   
C -4.07399  -0.384466  -0.292879  -0.0856438  -0.0977464  -0.185685  
C -2.78019  -0.0103878 -0.0101884 -0.0681301   0.087134   -0.177937  
C  2.67113   0.507752  -0.526604   0.281855    0.215335    0.203104  
C  3.93059   0.966059  -0.221917   0.181292   -0.15368     0.0798599 
H  6.77524  -0.605178   2.19706    0.0977624  -0.301733    0.0219423 
H  5.97421   0.512293   3.30559    0.0417333   0.0621131   0.0862584 
H  7.50838   0.958917   2.54987   -0.222999    0.0192326  -0.176573  
H  6.87066   1.66765   -0.440529   0.00466742 -0.0226929  -0.0197745 
H  5.72737   2.83073    0.262784   0.0519399  -0.00969654  0.0343727 
H  7.25292   2.49703    1.07392    0.116216    0.0379012   0.0752934 
H  4.36296  -0.72253    2.68283   -0.057298   -0.0268515  -0.0563105 
H  2.16811  -1.52475    2.11929   -0.13269    -0.0209335   0.0737307 
H  0.468152 -1.66007   -0.137456  -0.825498   -0.323662   -0.146615  
H -0.303891  1.2798    -0.455563   0.127671    0.194886    0.238033  
H -1.29684  -0.903159  -2.92271    0.195184   -0.0351584  -0.00975469
H -3.59283  -1.59272   -3.42424   -0.0232443  -0.00356862 -0.0120486 
H -4.87089  -0.253843   0.4218    -0.020208    0.00627553  0.0277591 
H -2.5553    0.429819   0.949367   0.0383123  -0.00186733  0.0113599 
H  2.1883    0.85947   -1.43019    0.0442444  -0.0235939   0.0846876 
H  4.41482   1.64609   -0.901977   0.0149437  -0.0168141  -0.0397041 
36
Energy=-233.030466956 Properties=species:S:1:pos:R:3:forces:R:3
C -3.76967   2.57884  -0.741085  0.304226   0.119851   1.2009   
N -3.0592    1.81134  -1.72801  -3.10482    1.09844   -2.34026  
C -3.93082   1.16123  -2.71184   0.0150378  0.632099  -0.319098 
C -1.84143   1.31305  -1.44729   1.82983   -1.26003    1.43753  
C -1.67618   0.524293 -0.274395  2.23585    0.701308  -0.792419 
C -0.393535  0.184236  0.150959 -1.07344   -0.105326  -0.356684 
C  0.75123   0.532372 -0.551712  0.441259   0.0523668  0.0760905
C  2.11212   0.189614 -0.193568 -0.159839  -0.209211  -0.0755105
C  2.49398  -0.591825  0.834718 -0.39393    0.58045   -0.407618 
C  3.77984  -1.05997   1.1796    1.39775   -0.217221   1.20307  
C  4.93218  -0.800736  0.431735  1.0659    -0.829757   0.907611 
C  6.17828  -1.29136   0.847481 -0.562745   0.106777   0.219657 
C  6.27825  -2.00071   2.0505    0.97197    0.518225  -0.192103 
N  7.59792  -2.47804   2.46581  -0.457977  -1.18285    0.765686 
O  8.49089  -2.61786   1.64172  -0.724671   0.581133   0.258896 
O  7.69737  -2.86275   3.63783  -0.12322    0.654472  -1.05567  
C  5.16629  -2.12728   2.88649   0.234196  -1.23613    0.479259 
C  3.94808  -1.72762   2.44503  -1.52264    0.817431  -0.959396 
C  0.580369  1.23619  -1.72519  -1.26319    0.559218  -0.982579 
C -0.697914  1.58882  -2.19563   1.02044    0.159714   0.230883 
H -3.24283   3.53856  -0.568699 -0.388212  -0.19767   -0.285142 
H -3.69674   2.04218   0.196295 -0.178773  -0.0443525  0.763262 
H -4.8516    2.74429  -0.886915  0.76099   -0.0897665 -0.554376 
H -4.84854   1.78241  -2.92718   1.0339    -0.699975   0.394654 
H -3.4155    0.992713 -3.649     0.352745   0.376023  -0.364822 
H -4.18668   0.152752 -2.41182  -0.556794  -0.278352   0.499808 
H -2.51793   0.240749  0.277823 -0.876443  -0.361935   0.681783 
H -0.254287 -0.439273  0.992    -0.17434   -0.429951   0.864554 
H  2.83133   0.573081 -0.903818  0.18213   -0.146837   0.0417586
H  1.77795  -0.855796  1.56436  -0.945748  -0.351559   0.459078 
H  4.88359  -0.201091 -0.435374 -0.0733669  0.315871  -0.751765 
H  7.09715  -1.10763   0.298807 -0.295576  -0.0402517 -0.053353 
H  5.20029  -2.71341   3.81434   0.384154   0.487575  -0.359137 
H  3.026    -1.84597   3.05336   0.891081  -0.0527489 -0.363158 
H  1.46313   1.52114  -2.2721   -0.0619559  0.130476  -0.283483 
H -0.752345  2.19674  -3.08988  -0.18379   -0.157505   0.0121044
36
Energy=-232.278178353 Properties=species:S:1:pos:R:3:forces:R:3
C  6.03603   -0.934401  2.41655    0.0302024  1.08912   -0.58561   
N  5.1911    -1.99982   1.94837    2.31832   -2.31186    2.40817   
C  5.89419   -3.26059   1.69071   -0.122377   0.0413531  0.693647  
C  4.03596   -1.71066   1.32218   -1.71638    1.2514    -1.86054   
C  4.06429   -0.839187  0.197523  -2.189     -0.417132   0.888638  
C  2.86801   -0.354465 -0.327555   0.640279  -0.402159   0.170657  
C  1.62392   -0.72709   0.161137   0.352033   0.378685   0.858412  
C  0.347999  -0.211646 -0.300804  -0.692961   0.595724  -1.28467   
C -0.0557738  1.06216  -0.468827   1.65356   -1.03322    0.492673  
C -1.16299    1.69887  -1.08969   -3.22836   -0.417187  -0.101974  
C -1.54662    1.43923  -2.4087    -1.14337    0.770394   0.511223  
C -2.74313    1.96187  -2.92007   -0.338239   0.348138   0.46554   
C -3.58784    2.70484  -2.08648   -0.165704  -0.349239   0.221814  
N -4.84823    3.26582  -2.58187   -0.254744   0.415722  -1.99716   
O -5.83341    2.54409  -2.64963    0.871935   0.443467   0.614803  
O -4.7979     4.38681  -3.10375    0.143922  -1.29223    1.14991   
C -3.2966     2.83495  -0.72648   -0.390075   1.34634   -0.0763327 
C -2.1014     2.403    -0.253648   2.13698   -0.89133    0.313471  
C  1.60128   -1.62701   1.20576    0.948563  -0.935251   0.613883  
C  2.78595   -2.14925   1.75667   -0.861924   0.442621  -0.00201612
H  5.42717   -0.152943  2.9135     0.256912  -0.562193   0.0547643 
H  6.45018   -0.456183  1.53804    0.606358   0.632459  -0.394573  
H  6.91343   -1.20046   3.03185   -0.873565  -0.400375  -0.0613796 
H  6.65699   -3.48306   2.49262   -0.763169   0.412692  -0.902803  
H  5.20751   -4.09633   1.64343   -0.474754  -0.118104   0.402261  
H  6.33281   -3.27415   0.700788   0.712745   0.288681  -0.299921  
H  4.98488   -0.540712 -0.199091   0.971061   0.396433  -0.483317  
H  2.868      0.255155 -1.19003    0.22778    0.724669  -0.68688   
H -0.264866  -1.04154  -0.623971  -0.512653   0.12592   -0.18527   
H  0.521251   1.83744  -0.0436884  1.24149    0.562079   0.658874  
H -0.958121   0.815788 -3.02418    0.568222  -0.386761  -0.483608  
H -3.07969    1.77907  -3.93617    0.317896   0.0073385  0.136336  
H -3.91446    3.44626  -0.0555415 -0.0257885 -0.493677  -0.458699  
H -1.80365    2.52199   0.810063  -0.409327  -0.013434  -0.851916  
H  0.641064  -1.91383   1.59983   -0.0159527 -0.194775   0.196653  
H  2.69371   -2.80072   2.61649    0.180095  -0.0543102 -0.135044  
36
Energy=-232.223923179 Properties=species:S:1:pos:R:3:forces:R:3
C  6.13368     2.54884   0.63334    0.392627  -0.0846996 -0.547114 
N  4.85126     3.20248   0.624885   1.93856    2.61107   -0.163928 
C  4.8453      4.56695   1.16293    0.199606  -0.410169   0.381913 
C  3.73874     2.45021   0.705397  -1.93032   -2.05345    1.04178  
C  3.64164     1.47678   1.7389    -1.7305    -0.251634  -1.74547  
C  2.60637     0.544483  1.71085    0.0891009  0.556851   0.250923 
C  1.61339     0.548906  0.741623   0.138592   0.167521  -1.89798  
C  0.539602   -0.407863  0.486624  -0.372665  -0.883346   1.20346  
C -0.00576194 -0.907339 -0.63896    0.44405    2.66607    1.53511  
C -1.17717    -1.7091   -0.813862  -0.700024  -2.96634   -0.294493 
C -2.54506    -1.4215   -0.790489   0.494103  -1.0068    -0.14433  
C -3.49187    -2.44108  -0.964622   0.602705  -0.41083   -0.221791 
C -3.06341    -3.74966  -1.21849   -0.669211   0.612919   0.291373 
N -4.09301    -4.78017  -1.36873    0.355654  -1.63973   -1.06925  
O -4.63625    -5.30561  -0.407026   0.561481   1.17089   -0.593901 
O -4.24572    -5.18047  -2.52975    0.0456338  0.685604   1.21783  
C -1.7059     -4.02121  -1.40505   -0.368452  -1.4532     0.466377 
C -0.789169   -3.05434  -1.15325    0.654095   1.67989    0.177971 
C  1.67332     1.53838  -0.217002   1.17828    1.56177   -0.340668 
C  2.69513     2.50563  -0.217361  -0.550448  -0.593796  -0.365759 
H  6.85275     3.22173   0.12492   -0.180947  -0.242865   0.543395 
H  6.04704     1.68479  -0.0131322 -0.0704695 -0.360653  -0.241843 
H  6.55949     2.15534   1.57305   -0.242349   0.570915   0.1097   
H  4.82734     4.57425   2.29167   -0.174544   0.066076  -0.880716 
H  5.72982     5.1017    0.840613   0.524469  -0.187778   0.0351938
H  4.05164     5.17159   0.742187  -0.626143  -0.295058   0.205223 
H  4.37104     1.44699   2.48788    0.786837  -0.126041   0.825435 
H  2.49195    -0.154746  2.49411    0.225116  -0.740246   0.747592 
H  0.205137   -0.730254  1.46282   -0.578804  -0.69693    0.0168656
H  0.273503   -0.488495 -1.56704    0.834374   0.29651   -0.989178 
H -2.88089    -0.427281 -0.678408  -0.224167   0.808983   0.299005 
H -4.56234    -2.25886  -0.958983   0.294961   0.205801   0.172609 
H -1.33352    -5.04211  -1.56226   -0.482588   0.41448   -0.19712  
H  0.303765   -3.23176  -1.24443   -0.989507  -0.0752173  0.0914599
H  0.913846    1.54367  -0.98038    0.0472231  0.281327  -0.122547 
H  2.71538     3.21243  -1.03726    0.0836653  0.122106   0.202872 
36
Energy=-231.966345136 Properties=species:S:1:pos:R:3:forces:R:3
C  3.92925  -1.72586   4.36098   0.591155  -1.14742    0.521271 
N  2.51815  -1.97886   4.21951   0.334809  -0.012697   2.70423  
C  1.91967  -3.00192   5.08331  -0.354295   0.551912  -0.121875 
C  1.96435  -1.6715    3.03254  -0.65505    0.160192  -2.96731  
C  2.53784  -2.21113   1.84719  -1.66782    1.75895   -0.365859 
C  2.12262  -1.73691   0.604433 -0.168863  -0.468244   0.51405  
C  1.12071  -0.788564  0.455314  0.539682   1.16401    1.0414   
C  0.685117 -0.124544 -0.76732   0.103088  -0.141235  -1.72749  
C  0.844661  1.12752  -1.23713  -1.4447    -0.643982   2.49573  
C  0.279077  1.83533  -2.35718   0.855883  -0.77967   -3.02558  
C -0.652569  2.86504  -2.51872   0.639426  -0.460356  -0.696714 
C -0.95248   3.36249  -3.79501   0.557773  -0.466428  -0.0815814
C -0.273238  2.86137  -4.91211  -0.667353   0.726313   0.218826 
N -0.628178  3.41079  -6.2218    1.11372   -0.514517  -1.36751  
O -1.76239   3.31959  -6.67047   0.730823   0.206608   1.08943  
O  0.327554  3.82848  -6.88785  -0.978389  -0.285452   0.875217 
C  0.772545  1.94982  -4.74847  -0.263299  -0.46928   -1.46135  
C  1.0034    1.40828  -3.52696  -0.126112  -0.180043   1.45529  
C  0.519656 -0.321177  1.60505   0.115771  -0.290878   1.47334  
C  0.901289 -0.782813  2.8782   -0.175857   0.533034  -0.651256 
H  4.51108  -2.42724   3.7302    0.17506    0.490881  -0.025297 
H  4.14396  -2.01639   5.38152   0.353492   0.0252031  0.391135 
H  4.3226   -0.697914  4.27259  -0.810682  -0.330068  -0.481821 
H  1.07047  -2.59876   5.70841   0.906601  -0.2638    -0.478479 
H  1.53887  -3.82995   4.49887  -0.455244  -0.105563  -0.48366  
H  2.675    -3.48454   5.69083   0.123991   0.385843   0.452329 
H  3.29312  -2.9307    1.92244   0.845934  -0.766054  -0.0285293
H  2.50323  -2.15877  -0.285893  0.678359  -0.381851  -0.716024 
H  0.205028 -0.889592 -1.36144  -0.30246    0.193295  -0.748246 
H  1.22018   1.86941  -0.586492  0.900746   0.47463    1.14533  
H -1.11408   3.30571  -1.67811  -0.506479   0.211081   0.719369 
H -1.66492   4.16464  -3.96273   0.0229642 -0.272632   0.285958 
H  1.29573   1.50535  -5.60541  -0.224161   0.616763   0.211504 
H  1.79394   0.647388 -3.35268  -0.698526   0.634735  -0.409509 
H -0.251171  0.423494  1.50082  -0.13104    0.0813203  0.210763 
H  0.430992 -0.32429   3.73889   0.0410591 -0.234605   0.0329247
36
Energy=-232.21229739 Properties=species:S:1:pos:R:3:forces:R:3
C  1.83378    5.70531  -0.428468   0.0579396   0.330076  -0.590397 
N  0.637071   4.93988  -0.196452  -1.2288      2.6823     0.190408 
C -0.391519   5.61465   0.60247   -0.176233   -0.638513   0.0720849
C  0.714115   3.5967   -0.198516   0.986985   -2.7048     0.723262 
C  1.7072     2.96488   0.601298  -0.956213   -1.43195   -1.68691  
C  1.94851    1.60101   0.448391  -0.442427    0.528626   0.370375 
C  1.22023    0.798687 -0.4184    -0.314834    0.365333   0.130195 
C  1.31785   -0.633286 -0.625671   0.687705   -1.61736    0.575045 
C  1.41253   -1.56241   0.34469   -0.126463    1.70307    0.240107 
C  1.46913   -2.98745   0.496517   0.696874   -2.33529   -2.95738  
C  0.378457  -3.82889   0.734805   1.03603    -0.630256  -0.294943 
C  0.50614   -5.2187    0.598994   0.687212    0.135501  -0.0573246
C  1.72125   -5.76488   0.168172  -0.776191   -0.0415899  0.521765 
N  1.8107    -7.22361   0.0718251  1.13664    -0.896829  -1.45016  
O  2.13311   -7.92514   1.02049   -0.67064     1.19231   -0.512014 
O  1.69394   -7.66117  -1.07988   -0.17024     0.512143   1.28526  
C  2.76706   -4.92786  -0.228115   0.995226   -1.19786    0.651612 
C  2.672     -3.59189  -0.0164688 -0.713153    1.85733    0.383791 
C  0.211855   1.40322  -1.13905   -0.56816     1.47417   -0.16596  
C -0.0717599  2.77482  -1.00511    0.236165   -0.801272  -0.512947 
H  1.52635    6.68264  -0.851144   0.209598   -0.275054   0.497387 
H  2.37266    5.20803  -1.22492    0.195331   -0.230075  -0.295723 
H  2.57997    5.84065   0.374096  -0.590879    0.081618   0.256806 
H -1.29018    4.96104   0.801531   1.0288      0.645389  -0.505897 
H  0.0151395  5.92144   1.55784    0.231112   -0.231503   0.705729 
H -0.671495   6.56362   0.162495  -0.369205   -0.017609  -0.611703 
H  2.27259    3.53884   1.26822    0.696795    0.590992   0.709464 
H  2.64838    1.10687   1.06605    0.841239   -0.226331   0.553981 
H  1.28374   -0.913647 -1.66922   -0.284132   -0.286824  -0.0245312
H  1.5511    -1.24265   1.34134   -0.160392    1.35863    1.21158  
H -0.564314  -3.4252    0.983875  -0.714964    0.382152   0.288266 
H -0.317312  -5.90583   0.76902    0.0593422   0.350668   0.140544 
H  3.74607   -5.32345  -0.529204  -0.655589   -0.0887663 -0.104403 
H  3.49257   -2.8884   -0.273495  -0.606094   -0.757736   0.146693 
H -0.351742   0.791613 -1.82306   -0.250802    0.112973  -0.10808  
H -0.83413    3.19385  -1.64964   -0.00757859  0.106344   0.224012 
36
Energy=-232.101734068 Properties=species:S:1:pos:R:3:forces:R:3
C  5.87747    0.953698   3.15272  -0.75929    0.312258   0.624505 
N  5.74393    0.352651   1.85318   3.60907   -0.255206  -0.101312 
C  6.91156    0.498438   0.977344 -0.419604   0.0334487 -0.475477 
C  4.5245     0.171158   1.31455  -2.72485    0.6944    -0.659212 
C  3.63901    1.28199    1.23039  -1.16101   -2.14853   -0.339102 
C  2.30568    1.07419    0.8828    0.793621   0.168989  -0.271825 
C  1.79789   -0.174392   0.553246  0.393861  -0.049082  -0.0877814
C  0.458432  -0.512658   0.113589 -1.51681    0.565148  -0.570273 
C -0.296235   0.2135    -0.733175  1.64564    0.257704   0.625126 
C -1.55991    0.129135  -1.39967  -2.85769   -2.20795    0.970981 
C -1.78321   -0.524229  -2.61525  -1.14205    0.293981   0.570209 
C -3.08872   -0.771923  -3.06316  -0.236785   0.287207   0.550423 
C -4.1777    -0.410674  -2.26065   0.268164   0.162322  -0.697602 
N -5.52516   -0.641089  -2.78873  -1.2833    -1.13949    1.0991   
O -6.2944     0.269299  -3.06358   1.36431   -0.51309    0.14782  
O -5.87164   -1.82873   -2.75754   0.542108   1.18344   -0.44808  
C -3.96692    0.0944085 -0.975415 -1.31592    1.05973   -0.347149 
C -2.70959    0.41121   -0.578664  2.10667    0.157668   0.169651 
C  2.67772   -1.23613    0.568099  1.50204   -0.205201   0.335451 
C  4.03405   -1.06692    0.901852 -0.870625  -0.393766   0.123963 
H  5.60371    0.211274   3.92874   0.449874   0.189165  -0.196352 
H  5.12864    1.73198    3.22718  -0.338047   0.493882   0.354652 
H  6.82899    1.454      3.40474  -0.21987   -0.723483  -0.505481 
H  6.63517    0.516432  -0.11706   0.184984  -0.248185   1.2135   
H  7.43445    1.41904    1.2038   -0.124291   0.65558   -0.0898098
H  7.667     -0.247276   1.19119  -0.0111376 -0.704014  -0.22933  
H  3.98922    2.23837    1.46825   0.292296   1.10474    0.260398 
H  1.64643    1.8916     0.769917 -0.488332   0.897635   0.136814 
H  0.105869  -1.45327    0.513216 -0.133942  -0.188602  -0.315759 
H  0.0389324  1.17432   -1.01467   1.31802    1.15299   -0.140143 
H -0.971218  -0.871932  -3.19282   0.694651  -0.158471  -0.472475 
H -3.3048    -1.28111   -3.9976    0.285952   0.195958   0.104981 
H -4.79689    0.42738   -0.338309  0.193204  -0.498781  -0.396944 
H -2.49338    0.855731   0.416297 -0.36863   -0.411847  -0.797657 
H  2.29101   -2.21129    0.325005  0.199675  -0.215402  -0.0545517
H  4.65115   -1.95491    0.955502  0.128036   0.194868  -0.091263 
36
Energy=-232.407697774 Properties=species:S:1:pos:R:3:forces:R:3
C  6.22933  -1.18679    2.41105    1.2889     0.0477161 -0.6387   
N  5.40828  -1.94923    1.50596    1.30883   -1.8639     0.71811  
C  6.05253  -2.9614     0.66206   -0.254331   0.368234  -0.254317 
C  4.25471  -1.38358    1.10672   -2.08129    2.03209   -1.09071  
C  4.29207  -0.0854783  0.524766  -2.23328   -0.788248   0.725896 
C  3.10171   0.605571   0.307418   0.29525   -0.458369  -0.26455  
C  1.85405   0.0634882  0.581156   0.444365  -0.878361  -0.199063 
C  0.516078  0.593531   0.374749  -0.68252    1.16985   -0.510942 
C -0.172154  0.611652  -0.782768   1.29724   -0.293019   0.917575 
C -1.47258   1.0768    -1.07579   -1.63636    1.50513   -0.674311 
C -2.42208   1.36282   -0.0903905 -0.940012   0.517433  -1.07462  
C -3.68201   1.87009   -0.439061   0.346188  -0.0384225 -0.474992 
C -3.97241   2.14396   -1.7811    -0.336254  -0.149742   0.837744 
N -5.31053   2.65087   -2.0925    -0.276158   1.08094   -1.62287  
O -6.28544   1.91603   -2.16756    1.22632    0.31051    0.635668 
O -5.33852   3.84237   -2.42577    0.0821999 -1.22918    0.617831 
C -2.97965   2.01607   -2.75549   -1.0969    -0.30414   -0.927525 
C -1.79254   1.44686   -2.4308     1.80714   -0.883393   1.13295  
C  1.82132  -1.22207    1.07904    1.09653   -1.13773    0.338478 
C  2.99953  -1.95822    1.30166   -0.790182   0.445614   0.314454 
H  6.5129   -0.216701   1.95623   -0.184007  -0.0421515  0.496304 
H  7.14997  -1.75341    2.46916    0.469619  -0.0747185  0.244426 
H  5.91509  -1.05248    3.46102   -0.625084  -0.0996007 -0.720442 
H  5.50762  -3.12648   -0.312749   0.362066   0.189068   1.24695  
H  7.06684  -2.66221    0.429907   0.326496   0.471548  -0.416391 
H  6.2093   -3.88831    1.19943   -0.532075  -0.508818   0.139922 
H  5.2155    0.352194   0.302052   0.948622   0.577014  -0.26925  
H  3.10752   1.54958   -0.166195   0.239947   0.954444  -0.306348 
H  0.101648  1.0142     1.28031   -0.350668  -0.0219497  0.0682695
H  0.310055  0.288518  -1.66471    0.83266   -0.540451  -0.705992 
H -2.18842   1.23513    0.930839   0.140883  -0.281702   0.767315 
H -4.44469   2.11054    0.295545   0.267021  -0.249349   0.0105667
H -3.18639   2.18096   -3.82118   -0.0889776  0.270112   0.61238  
H -0.986739  1.28277   -3.17783   -0.83132    0.184753   0.456551 
H  0.858478 -1.64773    1.30557   -0.0225171 -0.287867   0.0362736
H  2.90069  -2.93664    1.75457    0.181662   0.0066616 -0.166633 
36
Energy=-232.469591958 Properties=species:S:1:pos:R:3:forces:R:3
C  0.537964  2.99892   -4.84166   -0.897867   0.501754  -1.03723  
N  0.195505  1.64054   -4.50422    0.209919  -0.350651  -2.19089  
C -0.817842  0.985783  -5.33771    0.775965   0.173874  -0.345211 
C  0.379193  1.27655   -3.2221    -0.254647  -0.176408   2.94088  
C -0.198926  2.07172   -2.19321    1.74654   -1.54324    0.802698 
C  0.156864  1.84358   -0.865391  -0.216985  -0.0749204 -0.352272 
C  1.01827   0.826523  -0.479389   0.141798  -1.27817   -0.486208 
C  1.52943   0.397771   0.817669  -0.253951   0.950234   1.20112  
C  1.4423   -0.808863   1.40951   -0.230372   0.88699   -1.36039  
C  1.92089  -1.27562    2.65379   -0.0767711 -0.257448   2.28656  
C  2.94644  -0.639874   3.3598    -0.218338  -1.04124    1.17068  
C  3.33857  -1.10568    4.62296   -0.488907  -0.285556   0.147071 
C  2.66074  -2.1831     5.20616   -0.385062   0.259851   0.236478 
N  3.03553  -2.68639    6.53038    1.8615    -0.139306   0.51359  
O  2.84688  -1.97512    7.50741   -0.322747  -0.456836  -0.927474 
O  3.70806  -3.72436    6.57325   -1.31008    1.08028   -0.338849 
C  1.53208  -2.72296    4.58484    0.424022  -1.2616     0.325338 
C  1.20685  -2.32919    3.32873   -0.182908   1.04122   -2.09726  
C  1.52006   0.0144761 -1.47458   -0.393154  -0.301077  -1.99781  
C  1.1765    0.203731  -2.8258     0.66437   -0.0925568  0.733508 
H -0.38327   3.61442   -4.87045    0.336206   0.27345    0.244578 
H  0.869914  2.93582   -5.87017    0.206425   0.204497  -0.563171 
H  1.35049   3.5307    -4.31609   -0.639898  -0.852855   0.368427 
H -0.568899  1.06347   -6.43609   -0.249946   0.132626   1.14656  
H -0.916937 -0.064059  -5.0923     0.570276  -0.312058   0.129113 
H -1.80984   1.3617    -5.12058   -0.398765   0.662749  -0.263352 
H -0.855513  2.84493   -2.44803   -0.690484   0.891729  -0.206459 
H -0.297418  2.39247   -0.0857457 -0.446715   0.748081   0.568519 
H  1.99225   1.2363     1.31909    0.21682   -0.0430057  0.5182   
H  0.889085 -1.56999    0.930557  -0.677034  -0.578721  -0.889891 
H  3.41281   0.221226   2.96633    0.479752   0.538584  -0.409045 
H  4.12584  -0.637109   5.20587   -0.0592096 -0.0145359 -0.327808 
H  1.00461  -3.5949     4.99363    0.248873   0.607766   0.15685  
H  0.34528  -2.75885    2.7743     0.688079   0.213914   0.612144 
H  2.1985   -0.770652  -1.18671    0.0470836 -0.169042  -0.231089 
H  1.65877  -0.430626  -3.55875   -0.223787   0.0616308 -0.0779001
36
Energy=-232.625510396 Properties=species:S:1:pos:R:3:forces:R:3
C  4.90664    0.287466    -3.98774    0.952033   0.485075  -0.899845 
N  3.5651     0.74997     -4.23839    0.593331   0.18767   -1.71558  
C  3.3944     1.74924     -5.2981    -0.314501  -0.731795  -0.126442 
C  2.70272    0.67954     -3.20814   -1.24764    0.389113   2.58612  
C  3.07468    1.25528     -1.96103   -1.90489   -1.45302    0.233293 
C  2.30044    1.00546     -0.829705   0.482923   0.321127  -0.70684  
C  1.13249    0.257087    -0.865216   0.333106  -0.562431  -0.0137894
C  0.307465  -0.0640876    0.283302  -0.369867   0.708598   0.737575 
C  0.690551  -0.324591     1.5479     0.595786   0.448083  -1.25631  
C -0.0181545 -0.446992     2.7666    -1.8526    -1.48316    1.18697  
C -1.15913    0.30817      3.05345   -0.256543  -0.843031   1.20563  
C -1.89401    0.0743254    4.22459    0.48865   -0.296428  -0.0392999
C -1.51342   -0.960685     5.08733   -0.79376    0.677074  -0.0279295
N -2.31123   -1.15911      6.29862    0.439601  -1.52088    0.849076 
O -2.43342   -0.278048     7.13818    0.0592525 -0.240963  -1.26996  
O -2.71505   -2.31582      6.47316    0.294737   1.20104   -0.361889 
C -0.474903  -1.82516      4.73305    0.3282    -0.166985   1.37707  
C  0.286159  -1.54685      3.64587    0.908518   0.865721  -1.81702  
C  0.739413  -0.23919     -2.09029    0.32229    0.226293  -1.484    
C  1.48633    0.000157413 -3.2584    -0.540143  -0.537362   0.723262 
H  5.60233    1.14726     -4.05926    0.0914364 -0.290027   0.434969 
H  5.13538   -0.335203    -4.84329    0.393353  -0.398654  -0.410691 
H  5.14533   -0.340265    -3.11127   -0.829252   0.717126  -0.141814 
H  3.07558    1.28519     -6.2766     0.51123    0.362902   0.851735 
H  2.6545     2.49086     -5.02469   -0.569068  -0.162378   0.216508 
H  4.28676    2.35254     -5.4087     0.531718  -0.243611  -0.318334 
H  3.94734    1.82841     -1.89874    0.980508   0.614805   0.122719 
H  2.53504    1.46226      0.0932245  0.490832   0.381719   0.799149 
H -0.73704    0.0360797    0.0230389 -0.289172  -0.161348   0.337931 
H  1.71026   -0.520854     1.73877    1.3244    -0.0694233 -0.270301 
H -1.50217    1.03864      2.37333   -0.127239   0.669187  -0.514837 
H -2.78833    0.63424      4.48116    0.291598   0.0905403 -0.1752   
H -0.1239    -2.61864      5.40596   -0.585185   0.263715  -0.266601 
H  1.15002   -2.17798      3.34635   -0.738466   0.423237   0.439123 
H -0.159518  -0.830949    -2.1266    -0.0941576 -0.0887699 -0.253304 
H  1.15238   -0.474462    -4.17242    0.0989783  0.217241  -0.0311452
36
Energy=-232.251402389 Properties=species:S:1:pos:R:3:forces:R:3
C  6.31339   -0.554269  -2.37369    -0.199313   0.0978177 -0.638057 
N  5.89125    0.238286  -1.24922     2.90394    1.20351   -0.516451 
C  6.98381    0.731009  -0.403717   -0.55479    0.388228   0.260964 
C  4.66416    0.0464981 -0.731981   -2.17809   -1.42139    1.13577  
C  4.25817   -1.27646   -0.400201   -1.88262    1.61196   -0.0484659
C  2.9269    -1.52585   -0.0726815   0.355027   0.0730598  0.18509  
C  1.96868   -0.525135   0.00356888 -0.578138   1.92543   -0.499836 
C  0.527293  -0.555645   0.243654   -0.336625  -1.6104     0.404334 
C -0.382478   0.423507   0.409232    2.2612    -0.825381   1.45308  
C -1.72977    0.384377   0.900717   -2.636     -0.608896  -1.59254  
C -2.31105    0.495149   2.1673     -0.535669  -0.14389   -0.906277 
C -3.70145    0.40442    2.32494     0.1645     0.0753955 -0.673797 
C -4.51915    0.256196   1.19808    -0.30033    0.403113   0.950368 
N -5.96538    0.178012   1.40892    -0.70431   -0.479841  -1.44103  
O -6.42936   -0.433733   2.36105     0.878353   0.721551  -0.346021 
O -6.66559    0.634323   0.496229    0.83459   -0.243868   1.01234  
C -3.96584    0.306627  -0.0835833  -1.12335   -0.818634  -0.552628 
C -2.61792    0.309009  -0.231054    1.48539    0.171009   0.374078 
C  2.38389    0.765149  -0.250152    2.21447    1.0018    -0.410225 
C  3.72113    1.06089   -0.572628   -1.0106     0.126938  -0.0918178
H  6.86797    0.112113  -3.06413     0.10401   -0.43506    0.373207 
H  5.42005   -0.842412  -2.91306    -0.351189  -0.0833682 -0.17905  
H  6.86184   -1.49904   -2.21301     0.187771   0.425215   0.402062 
H  6.71728    1.6802     0.146223    0.180382  -0.913303  -0.775147 
H  7.2629    -0.0127429  0.331919   -0.173496  -0.370907   0.652384 
H  7.89838    0.837337  -0.973602   -0.116312   0.534381  -0.44411  
H  4.95547   -2.05479   -0.443475    0.700438  -0.91097   -0.0719342
H  2.61813   -2.4921     0.221476   -0.111284  -1.07095    0.0627623
H  0.246225  -1.59797    0.301215   -0.804112  -0.159548   0.190279 
H -0.0485179  1.42419    0.452336    0.489038   1.10269   -0.212699 
H -1.71287    0.685491   3.01569     0.565993  -0.0396092  0.697983 
H -4.19234    0.490926   3.28966     0.319973  -0.120375  -0.108655 
H -4.57262    0.150481  -0.985283   -0.0395054  0.343052   0.610407 
H -2.12798    0.304931  -1.22817    -0.633153  -0.0834302  0.773048 
H  1.64548    1.54762   -0.204805    0.411336   0.231341  -0.130935 
H  3.96096    2.0867    -0.82245     0.21248   -0.0966807  0.101514 
36
Energy=-233.80690257 Properties=species:S:1:pos:R:3:forces:R:3
C -0.139898   -0.370004  -5.56029  -0.0256305   0.211508    0.391264  
N -0.620776   -1.13773   -4.42818  -0.890835   -0.296312   -1.75165   
C -1.89171    -1.81853   -4.62072   0.570076    0.0137412  -0.0669588 
C -0.104628   -0.934843  -3.19413   0.433863   -0.107438    1.22172   
C  0.21222     0.337416  -2.71888  -0.0674421   0.307627    0.102189  
C  0.730099    0.548683  -1.4684    0.218262    0.459597    0.230038  
C  1.01107    -0.507107  -0.597556 -0.12218     0.173809    0.0654466 
C  1.52163    -0.335139   0.74194  -0.147283    0.0129532   0.0932131 
C  1.84018     0.817428   1.35875   0.261683    0.415133   -0.199241  
C  2.41104     1.00115    2.6805   -0.422047    0.252235   -0.629576  
C  2.77598    -0.0659471  3.49419   0.00667969 -0.349372    0.511085  
C  3.23872     0.146982   4.78097   0.35156    -0.0130171  -0.175223  
C  3.42902     1.45791    5.22818  -0.293143    0.302377   -0.284216  
N  3.87549     1.72421    6.56101  -0.0892609  -0.0306419  -0.252472  
O  3.98854     0.77796    7.31142   0.099011   -0.173307    0.21681   
O  4.09596     2.88008    6.86707   0.0423528   0.00327288  0.0382492 
C  3.1037      2.54931    4.40316  -0.113375   -0.540651    0.0145035 
C  2.58554     2.31593    3.149     0.15884    -0.25212     0.439121  
C  0.715173   -1.78543   -1.08227   0.17902    -0.390033    0.10587   
C  0.1778     -2.00971   -2.3247   -0.121082    0.680302   -0.210676  
H  0.511775   -0.987439  -6.17214  -0.176027   -0.294592   -0.379476  
H  0.497575    0.402912  -5.17008   0.265675    0.518467    0.00755   
H -0.924584    0.104388  -6.16939   0.0883551  -0.367267    0.260085  
H -1.86247    -2.55804   -5.44156   0.0977898   0.387129    0.26135   
H -2.10914    -2.31955   -3.69706  -0.280535   -0.394094    0.352249  
H -2.68937    -1.08779   -4.80593   0.0586375  -0.069801   -0.149159  
H -0.0365647   1.20611   -3.29898   0.0193329   0.157236   -0.268978  
H  0.913355    1.57793   -1.16539  -0.0441616  -0.27208     0.00213918
H  1.58375    -1.23553    1.32384   0.120751   -0.403863   -0.002524  
H  1.71531     1.74155    0.806278  0.0219599   0.0110672   0.0275449 
H  2.64782    -1.07671    3.11884   0.0946369   0.187502    0.202286  
H  3.52623    -0.688535   5.41718  -0.15742     0.291069   -0.10239   
H  3.21387     3.55448    4.76996   0.10733     0.041986    0.116394  
H  2.29254     3.1585     2.55314  -0.0475998   0.0781467  -0.257003  
H  0.974026   -2.64244   -0.476562 -0.0851535  -0.0386398   0.10323   
H -0.00854276 -2.99785   -2.67645  -0.11264    -0.511929   -0.0327871 
36
Energy=-233.139906869 Properties=species:S:1:pos:R:3:forces:R:3
C  3.90915   -4.17244    2.80056    0.198751   0.544104  -0.0768463
N  3.67226   -3.9697     1.38444    1.15127   -1.5592    -0.0664416
C  4.58973   -4.6336     0.471046  -0.618231   0.10809    0.0049738
C  2.88865   -2.95291    0.95718   -0.938646   1.04441   -0.562618 
C  2.93003   -1.68557    1.53772    0.149187   0.188538   0.0464206
C  2.14256   -0.651368   1.10547   -0.0254236  0.466613   0.101138 
C  1.21449   -0.811393   0.0734415  0.576394   0.22788    0.505796 
C  0.427067   0.296245  -0.417885  -0.512851   0.508223  -0.428148 
C  0.625034   1.62159   -0.297063   1.71706   -0.0637945 -0.298357 
C -0.0724414  2.75827   -0.912999  -1.43354   -1.02841    0.72698  
C  0.392546   3.78289   -1.73026    0.519234  -0.223484   0.317978 
C -0.4277     4.84137   -2.07969   -0.547005  -0.180226  -0.361725 
C -1.76755    4.82541   -1.68055    0.452891  -0.578582   0.526713 
N -2.63543    5.92032   -1.98837   -0.382018   0.26045   -0.37339  
O -3.11015    6.53924   -1.05946    0.0318544 -0.136916   0.0212928
O -2.86535    6.14735   -3.1605     0.22493    0.0113107  0.151704 
C -2.26516    3.77585   -0.887819   0.338411   0.64491   -0.18142  
C -1.41658    2.76383   -0.498466  -0.196108   0.704968  -0.564121 
C  1.15588   -2.08858   -0.493998  -0.553369   0.038842  -0.16232  
C  1.95268   -3.12773   -0.0841697  0.489602   0.360074   0.569895 
H  3.03603   -4.61699    3.26992   -0.0988081 -0.466043  -0.0282637
H  3.99247   -3.1951     3.2409     0.329254   0.418409   0.611427 
H  4.82165   -4.73885    3.04203   -0.465647   0.136426  -0.398296 
H  5.58006   -4.14729    0.40579   -0.337631   0.0198012  0.0377218
H  4.70509   -5.62633    0.86171    0.332488  -0.646522  -0.0191021
H  4.14686   -4.7126    -0.530038   0.189123   0.193544   0.245401 
H  3.66327   -1.46157    2.28954    0.101736  -0.0460472  0.287254 
H  2.26651    0.314587   1.59159   -0.12023   -0.171874  -0.164986 
H -0.399702  -0.0222136 -1.02468   -0.376871  -0.062474  -0.353173 
H  1.49578    1.95782    0.253907   0.229007  -0.0883143  0.0842437
H  1.42878    3.76337   -2.05397   -0.162201   0.068002   0.0368237
H -0.0640283  5.64247   -2.72116   -0.0900653 -0.200071   0.262037 
H -3.28636    3.79222   -0.550257  -0.144033   0.07182   -0.0460926
H -1.79815    1.99927    0.150139   0.0516632 -0.229548   0.0423772
H  0.409723  -2.28606   -1.2507     0.0124489  0.0494899 -0.156339 
H  1.86302   -4.0972    -0.516562  -0.0926263 -0.384396  -0.338535 
36
Energy=-232.877335661 Properties=species:S:1:pos:R:3:forces:R:3
C  4.92565    1.09937    -4.36588    0.637419   -0.196335   -0.0036665
N  5.03111    0.955529   -2.92568    0.745629    0.205432   -0.904577 
C  6.35925    0.793156   -2.35513   -0.418043    0.164954   -0.412078 
C  3.91649    0.618939   -2.23662   -1.0456     -0.20553     1.18655  
C  2.99149   -0.305363   -2.72132   -0.00378161 -0.0690987  -0.130063 
C  1.86416   -0.653461   -2.02527   -0.821231   -0.442411    0.374302 
C  1.54766   -0.0729738  -0.794469   0.704174   -0.354032    1.50631  
C  0.5884    -0.581359    0.212384  -1.54154     0.700843   -1.08506  
C  0.0112816  0.13183     1.19658    0.977025    1.08846     0.328811 
C -1.12194   -0.0454992   2.11043   -0.397892   -1.65541    -1.10726  
C -1.00885   -0.190622    3.48888    0.254326    0.0420126   0.0498553
C -2.07946   -0.63027     4.24768   -0.556428    0.568643    0.0824463
C -3.31474   -0.838073    3.62668    0.527592   -0.0309623  -0.811075 
N -4.44138   -1.32585     4.36119   -0.248699   -0.267604    0.445526 
O -4.83759   -0.645075    5.2836     0.0584308   0.00486186  0.0508296
O -4.91942   -2.39527     4.03541    0.114177    0.326145   -0.152455 
C -3.45739   -0.656357    2.2395     0.202638   -0.16796     0.702337 
C -2.36388   -0.279059    1.49268    0.0189335  -0.111175    0.550982 
C  2.46318    0.871369   -0.318377   0.140369    0.572139   -0.0319304
C  3.60603    1.21459    -0.995725  -0.12574    -0.349189   -0.647516 
H  5.81417    0.664559   -4.81505   -0.0460944  -0.417642   -0.322134 
H  5.00156    2.15295    -4.56648   -0.172867    0.780847   -0.328878 
H  4.01113    0.721127   -4.84792    0.44499     0.0168249   0.538463 
H  7.10509    1.47232    -2.80675   -0.498156   -0.275232    0.0965398
H  6.26466    1.01251    -1.309      0.188148    0.120348    0.531776 
H  6.69451   -0.247182   -2.45438    0.137585    0.0489811  -0.12378  
H  3.19487   -0.846561   -3.62619    0.043923    0.0188437  -0.296599 
H  1.21551   -1.41089    -2.4615     0.0419193   0.0842223   0.213621 
H  0.104997  -1.49503    -0.0786293 -0.0391595  -0.532389    0.0335135
H  0.447621   1.09016     1.45356    0.39466     0.249772   -0.193774 
H -0.0486838  0.00296259  3.95745   -0.159896   -0.133952   -0.0335495
H -1.99128   -0.741953    5.32716   -0.015686   -0.0735754  -0.333439 
H -4.4004    -0.858498    1.76314   -0.146709    0.00237958  0.0359128
H -2.47627   -0.196907    0.428979   0.146391    0.0959339  -0.203162 
H  2.23465    1.39981     0.596426   0.171819   -0.130462    0.0725186
H  4.26854    1.95971    -0.620577   0.287382    0.321315    0.320701 
36
Energy=-232.969130146 Properties=species:S:1:pos:R:3:forces:R:3
C  5.3575   -2.75898  -2.71247  -0.646414   -0.519009  -0.344304  
N  4.41829  -3.244    -1.71821   0.947131   -0.542952  -0.196658  
C  4.30451  -4.67889  -1.50582   0.26687     0.552839   0.395136  
C  3.46468  -2.40629  -1.24988  -1.10399     1.02935    1.01238   
C  2.76107  -1.53764  -2.0837   -0.00627943 -0.188761  -0.0948614 
C  1.79107  -0.691299 -1.61536  -0.787883    0.884929   0.310982  
C  1.46882  -0.616742 -0.257938  0.653461   -1.22559    0.407166  
C  0.409732  0.111886  0.425811 -0.612116    2.01307   -1.08564   
C  0.412036  1.45377   0.524251 -0.0347135  -1.004     -0.984243  
C -0.671823  2.30042   1.00718   0.437586    0.290181   1.11051   
C -1.97588   2.36692   0.52865   0.176446   -0.242657  -0.258621  
C -2.88609   3.25962   1.06704  -0.111814    0.135748   0.464441  
C -2.51044   4.03417   2.16872   0.77329    -0.230025  -0.415027  
N -3.40179   5.00036   2.73334  -0.604804    0.135479   0.0550434 
O -3.66075   4.89141   3.91332   0.183529    0.081684   0.0547506 
O -3.86531   5.8514    1.99905   0.152177   -0.276278   0.0268063 
C -1.20769   3.94963   2.69154  -0.603955    0.0163493 -0.336949  
C -0.297993  3.10077   2.10184  -0.633474    0.302469  -0.21779   
C  2.19033  -1.47113   0.582334  0.198576   -0.10927    0.192322  
C  3.15027  -2.3378    0.123972  0.107727    0.0377865 -0.83378   
H  5.01956  -1.81413  -3.12879   0.237751    0.218057   0.344288  
H  5.28361  -3.46089  -3.52358   0.422903   -0.394455  -0.80819   
H  6.41167  -2.70135  -2.40071  -0.426349    0.0297196  0.325059  
H  3.26636  -5.05726  -1.52995   0.381022    0.423288   0.0531204 
H  4.86647  -5.12863  -2.30168   0.171696   -0.551685  -0.331479  
H  4.78004  -4.95612  -0.556321 -0.179595   -0.146347  -0.0167307 
H  2.90051  -1.58164  -3.1475    0.177594    0.0316567 -0.235436  
H  1.26622  -0.073923 -2.34208  -0.0278052  -0.0452377  0.245689  
H -0.489975 -0.39883   0.713675 -0.0230414  -0.438265   0.247548  
H  1.28663   1.98828   0.171814  0.0430066   0.0440174  0.151852  
H -2.25746   1.73676  -0.309544  0.00263661  0.11156    0.152112  
H -3.90759   3.31014   0.693537  0.335286    0.0771533  0.0472902 
H -0.914158  4.57918   3.51285  -0.0829542   0.0465063  0.147348  
H  0.706307  3.08766   2.47872   0.20614    -0.16079   -0.00136918
H  2.02849  -1.40756   1.64916  -0.139762   -0.0756221  0.0369053 
H  3.70352  -2.95464   0.793521  0.15012    -0.310896   0.380321  
36
Energy=-233.114302004 Properties=species:S:1:pos:R:3:forces:R:3
C  4.96793  -1.71035    3.95859  -0.382828  -0.772423  -0.0988683
N  3.52578  -1.55712    4.01334   1.09993    0.0724395  1.25154  
C  2.78749  -2.30789    5.01706   0.435514   0.550484   0.0913412
C  2.89033  -0.974562   2.97061  -1.02137    0.967517  -0.913437 
C  3.22371  -1.25258    1.64529   0.0548377 -0.263302  -0.0378021
C  2.57997  -0.669443   0.586009 -0.069557  -0.0704999 -0.436854 
C  1.56706   0.275675   0.767033  0.472545  -1.10372   -0.151142 
C  0.852042  0.803314  -0.376059 -0.828764   0.49869   -0.173817 
C  0.466189  0.237578  -1.53425   0.179679  -0.388295   1.45157  
C -0.330059  0.853221  -2.5882    0.770221   0.170056  -0.629615 
C -1.58023   1.44995   -2.46587   0.0609597 -0.159029   0.352981 
C -2.23704   1.95776   -3.57312   0.187381   0.307541  -0.413339 
C -1.58829   1.95272   -4.81161   0.453335  -0.57132    0.668439 
N -2.2481    2.4367    -5.98513  -0.168691   0.406656  -0.565297 
O -3.15722   1.77088   -6.434     0.0233794  0.0450228  0.202268 
O -1.84321   3.47372   -6.47395   0.0129737 -0.252094   0.147616 
C -0.306434  1.39002   -4.94519  -0.720887   0.221795   0.102884 
C  0.304044  0.833468  -3.84364  -0.691965   0.130304  -0.0977421
C  1.24784   0.572407   2.0962   -0.204378   0.636949  -0.244183 
C  1.8708   -0.0188969  3.16623   0.5141    -0.5672    -0.404113 
H  5.31371  -1.685      2.929     0.111344   0.437841   0.0546177
H  5.14646  -2.71891    4.28564   0.587696  -0.593378   0.342634 
H  5.55886  -1.03197    4.59293  -0.473767   0.107624  -0.191676 
H  2.1254   -1.67874    5.63939   0.355786  -0.176383  -0.226011 
H  2.19694  -3.02689    4.48251  -0.631005  -0.546306  -0.0817202
H  3.49069  -2.85564    5.65741  -0.229999   0.329709  -0.0765705
H  3.94327  -2.0172     1.42027   0.303745  -0.108921   0.0261635
H  2.87986  -0.972295  -0.415532 -0.152624   0.16639    0.151401 
H  0.524658  1.80882   -0.189104 -0.277404   0.541214  -0.0941605
H  0.729289 -0.799729  -1.70628   0.15146    0.0222808 -0.168475 
H -2.05624   1.46997   -1.49018   0.0520488  0.025027  -0.183805 
H -3.21498   2.42666   -3.47681   0.244529  -0.237496  -0.0478389
H  0.168444  1.35267   -5.90964   0.0253556  0.109408  -0.122938 
H  1.25825   0.360771  -3.97355   0.208799  -0.0611861  0.13901  
H  0.518092  1.34481    2.29421  -0.181131  -0.0225473 -0.024454 
H  1.6254    0.250725   4.16721  -0.271247   0.147146   0.401394 
36
Energy=-233.295771474 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76562    1.03836   -0.561235  0.184312  -0.861074    0.196306  
N  6.03441    0.675449   0.638741  1.40433    0.722228   -0.0511922 
C  6.7954     0.164655   1.76826  -0.134548   0.520504   -0.463215  
C  4.69087    0.533465   0.566545 -1.5134     0.0787329   0.338905  
C  4.06538   -0.103349  -0.504959 -0.0242039 -0.228279   -0.0907776 
C  2.70594   -0.254294  -0.580293 -0.575241  -0.102089   -0.413986  
C  1.85092    0.256636   0.399445  0.168367   0.226067    0.154629  
C  0.413135   0.1185     0.430881 -0.682317  -0.474451   -0.56894   
C -0.369346  -0.184049  -0.621035  0.305905  -1.37671    -1.46487   
C -1.79664   -0.520974  -0.745758  0.47362    1.60325     1.69137   
C -2.45966   -1.36741   -1.62775   0.467278   0.0441675  -0.351175  
C -3.84182   -1.38139   -1.69629  -0.15921   -0.286815    0.557087  
C -4.57627   -0.601393  -0.798001  0.571351   0.340431   -0.0285276 
N -6.00469   -0.556938  -0.864844 -0.159369  -0.266505    0.139512  
O -6.53764    0.527364  -0.757415  0.0186576  0.0833583   0.0671465 
O -6.59855   -1.60961   -0.997193  0.0964503  0.0321473  -0.185649  
C -3.92176    0.229757   0.128519 -0.129798  -0.178067   -0.535211  
C -2.54568    0.276449   0.13834  -1.03832   -0.381997   -0.154405  
C  2.47603    0.915879   1.46305  -0.0671656  0.223743    0.293488  
C  3.83738    1.0567     1.56093   0.216605  -0.425684   -0.579362  
H  6.20723    0.749859  -1.44737  -0.137925   0.430408   -0.0638799 
H  7.62877    0.39727   -0.557242  0.853998  -0.153473   -0.22515   
H  7.11056    2.08139   -0.631133 -0.422677  -0.19302     0.298035  
H  7.52268    0.897432   2.16273  -0.265165  -0.23949    -0.275695  
H  6.08015   -0.0741611  2.5317   -0.198438  -0.106753    0.506958  
H  7.31406   -0.761124   1.48812   0.116094   0.118399   -0.00752958
H  4.6541    -0.583175  -1.26405   0.194758   0.00329892 -0.208053  
H  2.30504   -0.79706   -1.43436  -0.0265539  0.0863222   0.24569   
H -0.0611101  0.180519   1.39234   0.047715   0.179958    0.389508  
H  0.105334  -0.319239  -1.58603   0.39531    0.046988   -0.0859501 
H -1.87207   -1.98715   -2.29829  -0.140396   0.0925817   0.0438206 
H -4.36077   -2.04559   -2.38554   0.132262   0.275797    0.159237  
H -4.49405    0.857957   0.787994 -0.180755  -0.00490032  0.0470031 
H -2.06304    0.955311   0.814384  0.147662   0.0290712   0.0654397 
H  1.85935    1.38807    2.21478  -0.0500969 -0.0765288   0.0945379 
H  4.28145    1.59052    2.36883   0.110907   0.21838     0.464896  
36
Energy=-233.077245162 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75922   0.373622   1.5774    -0.434713    0.308768    0.0375342
N  6.10812   0.142472   0.30265    2.31325     0.296108    0.0475213
C  6.88626   0.496028  -0.874371  -0.17342    -0.246167    0.318473 
C  4.76944  -0.0428813  0.239121  -1.40079    -0.341549   -0.313728 
C  3.87758   0.691584   1.02018    0.0850662   0.225732    0.04174  
C  2.52114   0.511421   0.955838  -0.41166     0.191869    0.0692239
C  1.94286  -0.452177   0.125735   0.543011    1.36272     0.075606 
C  0.498849 -0.525476   0.016806  -1.37245    -0.547303   -0.618682 
C -0.454973  0.411021  -0.136606   1.35182     1.09084     0.534904 
C -1.9154    0.416005  -0.24577   -0.00166063 -1.85594    -0.561738 
C -2.76656   0.742258   0.804495   0.115937    0.0653865   0.207952 
C -4.1221    0.473277   0.730861  -0.248264    0.315142   -0.33137  
C -4.65006  -0.0459309 -0.45507    0.658832   -0.262378   -0.0833497
N -6.037    -0.380184  -0.562336  -0.230477    0.235477    0.217691 
O -6.55918  -0.239745  -1.64811    0.0110195  -0.140724   -0.124456 
O -6.61437  -0.755798   0.439598   0.1456      0.0762018  -0.0549017
C -3.80916  -0.343536  -1.54225   -0.292675    0.295017    0.53564  
C -2.45436  -0.126994  -1.42613   -0.354492    0.0952668   0.404384 
C  2.83818  -1.20529   -0.640977  -0.538624   -0.50309     0.0312099
C  4.19736  -1.02161   -0.601013   0.0978994   0.646462    0.599685 
H  7.1309   -0.564652   1.9796     0.465403   -0.206681   -0.0987846
H  5.99606   0.68716    2.26682   -0.161398    0.312906    0.546591 
H  7.54872   1.14063    1.56406   -0.274086   -0.355473   -0.254588 
H  7.96259   0.273307  -0.758585  -0.612963    0.057354    0.126372 
H  6.48668  -0.0859642 -1.6825     0.0293592  -0.213366   -0.640748 
H  6.74977   1.5568    -1.12071    0.179709    0.0386335   0.0453902
H  4.23597   1.49743    1.63274    0.179631    0.100247    0.246333 
H  1.89687   1.15394    1.57406   -0.00488303 -0.199616   -0.188106 
H  0.189055 -1.55257   -0.0309334 -0.465728   -0.535631    0.0129654
H -0.148317  1.45034   -0.161028   0.544805    0.267475    0.173116 
H -2.34189   1.17133    1.707     -0.116022   -0.118352   -0.109008 
H -4.78863   0.730575   1.55248    0.182018   -0.201143   -0.221134 
H -4.21741  -0.781532  -2.43586   -0.161049    0.0121856  -0.0630332
H -1.8206   -0.409237  -2.24437    0.268574    0.00822391 -0.0577518
H  2.45011  -2.009     -1.25073   -0.0875616   0.0372527  -0.169018 
H  4.85499  -1.63201   -1.17529    0.17099    -0.311852   -0.381936 
36
Energy=-233.148093644 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78245   0.337207    1.2583     0.434515   0.491064  -0.655905  
N  6.11928  -0.00905028  0.0143715  0.495115  -0.255842   0.152552  
C  6.82331   0.186047   -1.24386   -0.298059  -0.305835   0.541885  
C  4.77371  -0.148556    0.0355508 -1.6741    -0.379676  -0.361235  
C  3.94749   0.704917    0.766189   0.114198   0.267652   0.0828167 
C  2.58432   0.571156    0.786782  -0.352836   0.27667    0.110087  
C  1.93306  -0.458524    0.102955   0.340439   1.24957    0.182914  
C  0.485212 -0.502041    0.0754071 -0.878543  -0.719173  -0.328667  
C -0.447821  0.459504   -0.0479529  0.428018   1.78691   -0.912474  
C -1.90722   0.441281   -0.242407   0.90418   -1.99987    1.29975   
C -2.76142   1.396      -0.783546   0.455208   0.37777    0.0706868 
C -4.1347    1.26647    -0.671395  -0.164788  -0.515072  -0.412977  
C -4.66458   0.111159   -0.0889504  0.661211  -0.114259   0.361904  
N -6.07564  -0.0532505   0.0801708 -0.237208   0.185483   0.0262961 
O -6.78031   0.187727   -0.877251  -0.0805546  0.110953  -0.101211  
O -6.48543  -0.40221     1.1704     0.202456  -0.125264  -0.159271  
C -3.81515  -0.883858    0.426849  -0.185242   0.537644  -0.0372615 
C -2.45126  -0.706681    0.361572  -1.11574    0.100635  -0.224333  
C  2.76287  -1.32899    -0.611431  -0.496725  -0.5541     0.0989777 
C  4.12763  -1.19466    -0.656748   0.0547955  0.715564   0.461489  
H  7.08418   1.3798      1.21118   -0.0687262  0.5181     0.42544   
H  7.70328  -0.21783     1.25242    0.596876  -0.475728   0.271012  
H  6.25366   0.118786    2.19875   -0.17322    0.0517573 -0.834974  
H  6.76202   1.21871    -1.63289   -0.113986  -0.264751   0.19124   
H  7.84731  -0.0550751  -1.03238    0.695449  -0.0165599 -0.174885  
H  6.45833  -0.519557   -2.00113   -0.0514565  0.309682   0.218098  
H  4.36297   1.56147     1.26292    0.2827     0.0660107  0.247337  
H  2.01386   1.30426     1.35412   -0.0187432 -0.228502  -0.156949  
H  0.142616 -1.51978     0.076261  -0.30142   -0.533328  -0.188267  
H -0.112368  1.48759    -0.120978   0.485704   0.171312   0.00697928
H -2.33124   2.27305    -1.25756   -0.123239  -0.0778555  0.0928436 
H -4.80334   2.01308    -1.09685    0.185592  -0.196849   0.214682  
H -4.23061  -1.75012     0.910622  -0.169106  -0.072443  -0.00115632
H -1.81838  -1.44937     0.807353   0.125232  -0.0433667  0.00242659
H  2.31796  -2.18195    -1.10424   -0.0979835  0.0127754 -0.160376  
H  4.73469  -1.8921     -1.18582    0.13999   -0.351082  -0.349478  
36
Energy=-232.892813846 Properties=species:S:1:pos:R:3:forces:R:3
C  5.03128   4.20723   -1.19496   -0.452225     0.727228     0.068259 
N  3.7375    3.87853   -1.76537    1.348        0.737879    -0.34345  
C  2.97972   4.93514   -2.41758    0.299348    -0.246816     0.295339 
C  3.14952   2.72547   -1.37142   -1.06155     -1.42674      0.0816475
C  3.17786   2.28914   -0.0471479  0.153013     0.31766      0.0976431
C  2.57969   1.1252     0.357793  -0.203615    -0.328144     0.295894 
C  1.93111   0.2763    -0.5426    -0.31026      1.59982      0.797276 
C  1.1884   -0.858102  -0.0148185 -1.05638     -1.57047     -0.320346 
C  0.109292 -0.984633   0.778814   0.407634     1.80825      0.384209 
C -0.697221 -2.09279    1.29866    0.834846    -1.20135     -1.44624  
C -0.699645 -2.50322    2.62739    0.166489     0.177493     0.136945 
C -1.26022  -3.71347    2.99663   -0.518897     0.000965167 -0.0467583
C -1.9147   -4.48389    2.03078    0.322912     0.436929    -0.433273 
N -2.4787   -5.75543    2.36511   -0.162385    -0.191755    -0.0160657
O -1.86113  -6.45703    3.13819    0.000923095  0.072513     0.159896 
O -3.53086  -6.06429    1.83986    0.171656     0.092908    -0.0303802
C -1.95739  -4.0638     0.689384  -0.0501086   -0.0462358    0.694562 
C -1.33913  -2.88682    0.331155   0.0119476   -0.251689     0.512651 
C  1.92223   0.70172   -1.8751    -0.11518     -0.789036    -0.0889858
C  2.50005   1.87472   -2.2909     0.37676      0.334174     0.77865  
H  4.87954   4.79433   -0.293543   0.280966    -0.0146518    0.641095 
H  5.47917   4.88799   -1.89638    0.556718     0.240871    -0.427415 
H  5.73677   3.38116   -1.01695   -0.790921     0.063589    -0.121105 
H  3.58172   5.84356   -2.60164   -0.214399    -0.610735     0.225508 
H  2.65386   4.52737   -3.35512   -0.328461     0.10164     -0.710346 
H  2.0881    5.19161   -1.83125    0.149024     0.135053     0.0282891
H  3.59627   2.91636    0.717425   0.32834      0.169031     0.0564632
H  2.61899   0.879785   1.4175    -0.1168      -0.0804956   -0.234982 
H  1.5602   -1.75066   -0.482011   0.0690297   -0.821788    -0.0311374
H -0.319974 -0.0835289  1.20138    0.275577     0.608978     0.0510745
H -0.211143 -1.87754    3.36823   -0.0489111   -0.166964    -0.0892439
H -1.26374  -4.03371    4.03727    0.0855402    0.0128123   -0.33803  
H -2.42674  -4.68247   -0.0549389 -0.135252    -0.11243      0.0185229
H -1.3346   -2.60759   -0.704626   0.0944155    0.205822    -0.146583 
H  1.49235   0.0516935 -2.62411   -0.212261    -0.0143659   -0.0146762
H  2.50226   2.15632   -3.3183    -0.155537     0.0300474   -0.484909 
36
Energy=-233.094885996 Properties=species:S:1:pos:R:3:forces:R:3
C  4.24337   4.90431   0.258885  -0.163881     0.404906  -0.746451  
N  4.25693   3.83685  -0.724812   0.957355     1.08779    0.581669  
C  4.71366   4.14255  -2.07163   -0.166636     0.0342351  0.481551  
C  3.53782   2.72277  -0.456195  -0.559824    -1.57232   -0.071409  
C  2.27243   2.77541   0.127683  -0.120771     0.311575  -0.0104348 
C  1.53812   1.65075   0.396888  -0.443681    -0.0858626  0.0704301 
C  2.02883   0.368762  0.136691  -0.811352     1.02323   -0.291037  
C  1.17502  -0.783216  0.346135   0.104777    -1.21777    0.00120776
C -0.124377 -1.01095   0.0814655 -1.2877       1.14636   -1.30064   
C -1.00408  -2.1911    0.134574   2.23962     -0.17635    1.51328   
C -2.32438  -2.33827  -0.276667  -0.0297536    0.545096  -0.0822579 
C -3.06111  -3.45309   0.0834224  0.214883    -0.33657   -0.161314  
C -2.43471  -4.48458   0.789385   0.398862     0.454616   0.0784667 
N -3.16978  -5.63823   1.20829    0.00730454  -0.217311   0.0120634 
O -4.26975  -5.45928   1.68718   -0.155476     0.072644  -0.122138  
O -2.64036  -6.72501   1.07818    0.0611905    0.148729   0.0588253 
C -1.08801  -4.37021   1.1779    -0.447743     0.0374228 -0.261462  
C -0.390314 -3.22542   0.863999  -0.82727     -0.842993   0.0234559 
C  3.30758   0.314104 -0.427615   0.11892     -0.674728   0.336214  
C  4.04559   1.4331   -0.720663  -0.580665     0.577443   0.217837  
H  3.41168   5.56988   0.0453885 -0.472667     0.300406   0.388031  
H  5.12348   5.48536   0.0495878  0.61383      0.347051   0.191342  
H  4.26199   4.62023   1.32225   -0.182129    -0.370939  -0.684915  
H  5.3172    5.06718  -2.11972   -0.397733    -0.500868   0.213886  
H  5.31536   3.30783  -2.376      0.463994    -0.316037  -0.474883  
H  3.86308   4.21665  -2.76125    0.0582141    0.188176   0.0352451 
H  1.79602   3.723     0.295459   0.0921503    0.313075   0.18477   
H  0.544289  1.78619   0.819613   0.188298    -0.189296  -0.0845428 
H  1.7539   -1.61231   0.707599   0.286595    -0.519487   0.0783599 
H -0.70484  -0.203621 -0.349929   0.188075     0.57193   -0.0599507 
H -2.78541  -1.53893  -0.84891   -0.000864185 -0.13593    0.0884524 
H -4.09421  -3.56902  -0.240298   0.285304     0.0680228  0.195059  
H -0.625496 -5.15      1.75675   -0.0441255   -0.191795   0.00887797
H  0.619375 -3.13118   1.21397    0.0624915    0.0305701 -0.00360478
H  3.76265  -0.653113 -0.588085  -0.0484508   -0.115601  -0.143402  
H  5.02917   1.35719  -1.12273    0.398864    -0.199418  -0.260577  
36
Energy=-233.661117326 Properties=species:S:1:pos:R:3:forces:R:3
C -0.889045   4.38271   -3.77309   0.805979   -0.667706   -0.337859 
N -0.0222803  3.2468    -3.4925   -0.0278523   1.00647    -1.08322  
C  1.25343    3.17798   -4.15457   0.405939    0.244879   -0.127275 
C -0.277374   2.37401   -2.47016   0.0153935  -0.43335     0.679141 
C -1.41328    1.54859   -2.49484   0.282567    0.209731    0.137751 
C -1.63459    0.624337  -1.51446   0.560496   -0.365802    0.671658 
C -0.73293    0.449802  -0.440271  0.0670201   0.529497   -0.228432 
C -0.89609   -0.496302   0.627988 -0.511579   -0.303502    0.027785 
C -1.98477   -1.27604    0.85784   0.612191    0.342277    0.200145 
C -2.18835   -2.1493     1.993    -0.249535   -0.0914592  -0.224188 
C -1.1732    -2.54716    2.87501  -0.132312    0.0831874   0.0556137
C -1.46891   -3.33417    3.96763  -0.255252    0.167675   -0.388866 
C -2.78436   -3.75794    4.2055    0.410633    0.271404   -0.111783 
N -3.06102   -4.57828    5.32895  -0.209616   -0.459643    0.0242983
O -2.15323   -4.82525    6.10788  -0.347203    0.0962403  -0.118788 
O -4.19647   -5.02985    5.41157   0.396486    0.115007    0.266268 
C -3.80702   -3.41176    3.32781   0.0355726   0.0808076  -0.684415 
C -3.48508   -2.64784    2.21921  -0.382548    0.093581   -0.0620014
C  0.380745   1.31527   -0.393908  0.0966863   0.00236595 -0.107935 
C  0.621173   2.23799   -1.39341  -0.698078   -0.397722    0.124462 
H -0.570802   5.22163   -3.16489   0.00802782  0.455659    0.088736 
H -1.87948    4.10483   -3.50857  -0.917963   -0.0679098   0.193279 
H -0.8558     4.65829   -4.83533   0.0606424  -0.144604    0.266738 
H  1.66595    4.14402   -4.53263  -0.687752   -0.596467    0.252597 
H  1.96859    2.78808   -3.45437   0.57497    -0.157975    0.316112 
H  1.20334    2.43558   -4.96374  -0.0164168   0.316177   -0.223459 
H -2.10543    1.58093   -3.31006  -0.153483    0.280167   -0.325235 
H -2.47381   -0.0343913 -1.60294  -0.275365   -0.156877    0.019455 
H -0.0556052 -0.510115   1.30131   0.0542756  -0.159087    0.21246  
H -2.82018   -1.17342    0.188984 -0.194246   -0.0967102  -0.0830195
H -0.161283  -2.22357    2.67511  -0.0428728  -0.104775    0.158988 
H -0.687882  -3.64688    4.62616   0.193769   -0.133764    0.318339 
H -4.81999   -3.78601    3.45785   0.328069    0.118557    0.139838 
H -4.26535   -2.39791    1.49398   0.251504   -0.0742026   0.344928 
H  1.07802    1.27414    0.448932 -0.32165    -0.0934261  -0.302219 
H  1.44971    2.91137   -1.29898   0.263501    0.0912961  -0.0899014
36
Energy=-232.953576733 Properties=species:S:1:pos:R:3:forces:R:3
C -2.31678   5.72013   1.04436   -0.5152    -0.529241   -0.625042  
N -3.04909   4.49665   0.749215  -0.803449   0.94539    -0.0605261 
C -4.46925   4.5694    0.527058  -0.184484   0.458291   -0.0627009 
C -2.41289   3.32838   0.429203   0.545287  -0.855894   -0.426879  
C -1.61338   2.66235   1.37229   -0.205027   0.404167   -0.478218  
C -1.03564   1.45951   1.08287   -0.195147  -1.26721    -0.914538  
C -1.22045   0.827935 -0.16785   -1.66191    0.524602    0.040733  
C -0.864552 -0.526266 -0.566949   1.41869   -0.71526     1.0539    
C -0.955607 -1.69578   0.118614   1.2258     2.30441     0.0482915 
C -0.151922 -2.89191  -0.102129  -0.877102  -1.12893    -1.09629   
C  1.24031  -3.0457   -0.171494  -0.585486   0.491436    0.0978387 
C  1.79218  -4.28132  -0.434816  -0.526331  -0.119409    0.0538207 
C  0.97083  -5.39756  -0.649193   0.0847154  0.611355    0.238084  
N  1.55902  -6.65698  -0.93126    0.157518  -0.501292   -0.506928  
O  2.74894  -6.80657  -0.699934  -0.477483  -0.0302165  -0.0394751 
O  0.834019 -7.50093  -1.44322    0.439886   0.186209    0.354723  
C -0.414471 -5.2696   -0.624886  -0.290815   0.344211   -0.223011  
C -0.950076 -4.01482  -0.390626  -0.143436  -0.38677     0.283163  
C -1.98378   1.52464  -1.12878    0.108379   0.199982    0.0338017 
C -2.58794   2.73171  -0.835168   0.618971  -0.118518    0.4615    
H -1.38739   5.71355   0.486531   0.199069   0.154986   -0.102497  
H -2.1085    5.72393   2.08587    0.365137   0.353322    1.08661   
H -2.90219   6.61149   0.783247   0.11625   -0.36833    -0.022731  
H -4.81192   4.89064  -0.485715   0.365906   0.125595    0.486121  
H -4.88446   3.594     0.700146  -0.195953  -0.593339   -0.0213771 
H -4.9039    5.21327   1.30484    0.0505537  0.120311   -0.379264  
H -1.48169   3.04968   2.36088    0.0322571  0.394443    0.21003   
H -0.490578  0.948394  1.84949    0.272449  -0.2333      0.188131  
H -0.282296 -0.460474 -1.47062    0.0713754 -0.559874   -0.424273  
H -1.49655  -1.68686   1.04766   -0.326171  -0.0911404   0.16987   
H  1.8629   -2.17581  -0.0155678  0.0564675 -0.0834205  -0.00237194
H  2.85312  -4.38765  -0.502288   0.362856  -0.138334    0.00720451
H -1.06785  -6.10817  -0.8551     0.319847   0.118112    0.123054  
H -2.03611  -3.88257  -0.407366   0.438523  -0.109879    0.0474719 
H -2.10598   1.11848  -2.13792    0.0414824 -0.00700265  0.461989  
H -3.11875   3.25498  -1.6054    -0.303421   0.100543   -0.0602117 
36
Energy=-232.651902944 Properties=species:S:1:pos:R:3:forces:R:3
C  1.07589   1.10385   -5.29598  -0.369484   -0.279474    1.10073  
N  1.42045   0.313163  -4.12276   0.696828    0.111406   -0.817378 
C  2.68714  -0.368601  -4.06779   0.467282    0.253172   -0.426859 
C  0.703105  0.39604   -2.96062  -0.521167    0.18526     0.991139 
C -0.631246 -0.0383686 -2.90574   0.510407    0.32993    -0.0341203
C -1.32888  -0.0263976 -1.73206   0.237431   -0.0701428   1.41533  
C -0.742654  0.412702  -0.523389  1.16424    -0.77824    -0.47198  
C -1.29618   0.311443   0.812503 -1.65524    -0.0686416   0.512411 
C -2.1311   -0.632118   1.32109  -1.28563     0.29538    -2.01985  
C -3.11887  -0.59485    2.41384   1.81873     0.965097    1.48822  
C -4.50398  -0.791862   2.51095   0.886564   -0.161857   -0.717284 
C -5.13039  -0.740203   3.73798   0.576472    0.0635571   0.375889 
C -4.39511  -0.477932   4.90295   0.288649   -0.115285   -0.821121 
N -5.05026  -0.410224   6.15919  -0.892702    0.279225    0.80366  
O -5.67013  -1.39247    6.53705   0.309249    0.475161   -0.188185 
O -5.00078   0.658326   6.75563   0.17595    -0.732004   -0.225452 
C -3.02585  -0.240257   4.83484   0.0775791   0.450824   -0.221227 
C -2.42021  -0.26473    3.59032  -0.0180077   0.0325983   0.682357 
C  0.581926  0.894352  -0.593785 -0.0564121   0.137551   -0.125185 
C  1.29978   0.865467  -1.77364  -0.815248   -0.00180874 -0.105914 
H  0.163523  0.705369  -5.72464  -0.299648    0.101232   -0.246595 
H  1.87144   1.00401   -5.99261   0.525664    0.0405411  -0.653703 
H  0.93807   2.16371   -5.04474  -0.0182775  -0.128487   -0.0210555
H  3.48168   0.0625017 -3.41268  -0.484785    0.0947931  -0.505773 
H  2.5068   -1.36864   -3.71969  -0.0564908  -0.640763    0.391379 
H  3.05367  -0.480413  -5.09811   0.164671    0.220488    0.366607 
H -1.1191   -0.443418  -3.76749  -0.00431771  0.046493   -0.443329 
H -2.32039  -0.429669  -1.71422  -0.381749   -0.0437061   0.0911353
H -1.10784   1.22725    1.3471   -0.0456593   0.0894007   0.577775 
H -2.33261  -1.49676    0.714783  0.164639   -0.327889   -0.637457 
H -5.06185  -0.982176   1.60475  -0.0943909  -0.0309174   0.0933549
H -6.18828  -0.875083   3.80233  -0.356272   -0.0876165   0.0651196
H -2.45049   0.0311073  5.71711  -0.261771   -0.176405   -0.135823 
H -1.3524   -0.0405751  3.50797  -0.470243   -0.17734     0.143829 
H  1.06673   1.31049    0.295072 -0.264319   -0.271279   -0.248121 
H  2.28571   1.28512   -1.79952   0.287456   -0.0802515  -0.0325107
36
Energy=-233.189641619 Properties=species:S:1:pos:R:3:forces:R:3
C -1.60764    4.42275  -3.85585   -0.475939   -0.580399   0.883951  
N -2.01746    4.15962  -2.48357   -0.249228    0.155537  -0.328247  
C -2.83648    5.10889  -1.77541   -0.570982    0.599722  -0.61018   
C -1.87154    2.92705  -1.9078     0.00424623 -1.05136    0.371454  
C -0.595852   2.39254  -1.66465   -0.519341    0.106354  -0.195626  
C -0.44299    1.19635  -1.02425   -0.692145   -0.78316    0.911181  
C -1.55337    0.448557 -0.571239  -0.287891    1.11281    0.209984  
C -1.53388   -0.732352  0.268147   1.04972    -0.841569   0.00262973
C -0.632103  -1.0841    1.22163   -0.579667    0.542074  -0.802444  
C -0.486501  -2.36862   1.87293    0.0899302  -0.372762   0.153958  
C -1.55672   -3.23288   2.14581    0.2698      0.139882  -0.261097  
C -1.32315   -4.48729   2.66788    0.499997    0.117144   0.237346  
C -0.0155951 -4.91169   2.94491   -0.161581    0.784687  -0.28634   
N  0.220327  -6.19018   3.51276   -0.489393   -1.19095    0.316578  
O  0.847673  -7.00684   2.85601   -0.0534978   0.533418   0.435175  
O -0.292     -6.41335   4.60257    0.35583     0.0985961 -0.598362  
C  1.06421   -4.0632    2.72109   -0.126736    0.378475   0.0204383 
C  0.807107  -2.79607   2.2266     0.19487     0.349499  -0.162868  
C -2.83365    0.966091 -0.861916   0.0289858  -0.0330141 -0.187873  
C -2.99467    2.18541  -1.49084    0.737058   -0.413243  -0.0904468 
H -0.838391   3.71043  -4.13119    0.00609049 -0.0898608 -0.0595    
H -1.21027    5.40731  -3.88566    0.42067     0.915676  -0.262118  
H -2.45316    4.34631  -4.55203    0.0353891  -0.0541466  0.0117665 
H -3.68318    4.72246  -1.15888    0.626813   -0.0420104 -0.782194  
H -2.19055    5.65118  -1.11023    0.374844    0.41852    0.698661  
H -3.19479    5.851    -2.50294   -0.322089   -0.234786   0.217104  
H  0.290846   2.93296  -1.92235    0.155029    0.30139   -0.313929  
H  0.544915   0.853882 -0.79447    0.304676   -0.244852   0.0381756 
H -2.26185   -1.44039  -0.0906066 -0.289468   -0.368998   0.388093  
H  0.111854  -0.357624  1.49472    0.264699    0.203665  -0.0221276 
H -2.56091   -2.89044   1.93855    0.0338457  -0.150312   0.0101691 
H -2.14441   -5.13408   2.88844   -0.248645   -0.29933    0.0858569 
H  2.07822   -4.34843   2.9922    -0.314276   -0.0461035 -0.136064  
H  1.63668   -2.09757   2.0812    -0.28271    -0.321724   0.0244376 
H -3.73207    0.399756 -0.596632   0.421271    0.158595   0.0250423 
H -3.98133    2.5227   -1.73894   -0.21018     0.202544   0.0574184 
36
Energy=-232.834194163 Properties=species:S:1:pos:R:3:forces:R:3
C -4.8161    3.01591   -3.29824   -0.479856  -0.173306    1.16821   
N -5.04915   1.90658   -2.38423   -1.01413    1.20537     0.0494893 
C -6.33368   1.25736   -2.37606   -0.222474  -0.416284   -0.215692  
C -4.03141   1.33246   -1.67248    0.728069  -0.45648     0.467049  
C -3.34629   2.05716   -0.683727  -0.195864  -0.329436   -0.302665  
C -2.37984   1.46788    0.0798788  0.540525  -1.06452     0.177002  
C -2.03144   0.107779  -0.0816129 -0.0473434  0.560284   -1.19706   
C -0.942688 -0.592329   0.558029   1.17602   -0.0087944   1.16405   
C  0.286939 -0.119084   0.889853   0.676519   1.46081    -0.680177  
C  1.52678  -0.664007   1.47301   -1.72543   -2.12849     0.190382  
C  2.63333  -0.0695302  2.09664   -0.762411   0.253565   -0.432418  
C  3.55378  -0.845159   2.76882   -0.352963  -0.412646   -0.246024  
C  3.40407  -2.23823    2.8279    -0.0919949  0.406879   -0.57859   
N  4.39081  -3.01872    3.48375    0.101979  -0.39152     0.912324  
O  4.72672  -4.08937    3.0014    -0.214402   0.574811    0.118864  
O  4.78921  -2.57771    4.55462    0.215986  -0.183813   -0.467922  
C  2.33782  -2.86133    2.18689   -0.0397867  0.0239342  -0.709214  
C  1.44176  -2.06889    1.49023    0.23611   -0.759651    0.384612  
C -2.68789  -0.602189  -1.10946   -0.190528  -0.0511655   0.22787   
C -3.68093  -0.017695  -1.87133    0.342297   0.510928    0.422613  
H -5.75596   3.27317   -3.77303   -0.0421797  0.110709    0.00162096
H -4.12207   2.68938   -4.03299    0.725316  -0.0732767  -0.877457  
H -4.4114    3.89132   -2.77355   -0.0912272 -0.103573   -0.0900612 
H -7.22503   1.91786   -2.50076    0.932661  -0.124976    0.341339  
H -6.33808   0.571036  -3.20232   -0.497276  -0.665441   -0.781652  
H -6.43783   0.632451  -1.47769   -0.0347325  0.48089    -0.0552201 
H -3.60134   3.07242   -0.462628  -0.187344   0.345177   -0.181124  
H -1.92816   2.03146    0.870068   0.291605   0.128143    0.234348  
H -1.23896  -1.59296    0.824336   0.178252  -0.370212    0.101432  
H  0.552375  0.862961   0.54208   -0.5897     0.860236   -0.134069  
H  2.74407   1.00404    2.03481    0.0699503 -0.00685201  0.133344  
H  4.40295  -0.387023   3.22761    0.289676   0.103072    0.21755   
H  2.24147  -3.94451    2.16417    0.132864   0.277741    0.174631  
H  0.618827 -2.54051    0.944706   0.442775   0.128299    0.362179  
H -2.41309  -1.63909   -1.32763   -0.0392085  0.40915     0.193232  
H -4.12224  -0.57274   -2.67507   -0.261755  -0.119557   -0.0927894 
36
Energy=-232.616942449 Properties=species:S:1:pos:R:3:forces:R:3
C -2.24471    5.31182   -2.45754   0.809184  -0.549418  -0.616395 
N -1.42177    4.12648   -2.65258  -0.159986   0.301819  -1.26929  
C -0.448936   4.09325   -3.71346   0.54986    0.391854   0.122305 
C -1.39579    3.1028    -1.74515  -0.0962094 -0.845553   0.809085 
C -2.53641    2.31696   -1.51357   0.532937   0.473584   0.0893624
C -2.496      1.24873   -0.664084  1.05239   -1.19485    0.740632 
C -1.31038    0.880582   0.011268  1.19417    0.404161  -1.62794  
C -0.966031  -0.332876   0.758857 -1.76807   -0.912555   0.581776 
C -1.01149   -1.65223    0.437464 -1.24101    2.19183    0.366775 
C -1.13944   -2.74967    1.38262   1.45485   -0.758633   0.214823 
C -1.89694   -2.80359    2.56163   0.217506   0.390551  -0.62962  
C -1.86491   -3.92769    3.35914   0.321338  -0.360748  -0.419149 
C -1.06629   -5.02637    3.01032   0.110686   1.04975   -0.162361 
N -1.02019   -6.15018    3.87499  -0.183359  -1.32226    0.284251 
O  0.0320237 -6.44838    4.41881  -0.614257   0.332808  -0.393419 
O -2.05858   -6.79411    3.95905   0.513114   0.362421   0.260995 
C -0.274032  -4.98841    1.86712   0.278777   0.291951   0.0834551
C -0.29512   -3.83885    1.09622  -0.180394  -0.275382  -0.322042 
C -0.180702   1.70281   -0.186789 -0.147265   0.267911  -0.0171314
C -0.2094     2.77227   -1.06066  -0.784234  -0.0827385  0.289217 
H -1.80981    5.91143   -1.66616   0.0573661  0.408138   0.225753 
H -3.21334    4.98611   -2.16801  -0.955107  -0.0615451  0.286258 
H -2.31637    5.90512   -3.37855   0.0937702 -0.286699   0.244898 
H -0.824755   3.88556   -4.74396  -0.154314  -0.163335   0.78082  
H -0.0040621  5.07066   -3.73658   0.491484   0.72636   -0.371007 
H  0.369551   3.40667   -3.45442  -0.457676  -0.059955  -0.283422 
H -3.45106    2.49779   -2.03836  -0.241021   0.316725  -0.169407 
H -3.36513    0.631494  -0.565683 -0.282127  -0.261821   0.146864 
H -0.874358  -0.0178571  1.78469   0.390968  -0.495015   0.596413 
H -1.16887   -1.90748   -0.594956  0.151628  -0.143243  -0.263447 
H -2.50003   -1.94623    2.8259   -0.0238116 -0.0920236  0.059254 
H -2.43192   -3.95527    4.26423  -0.222596  -0.0749438  0.304301 
H  0.402437  -5.80227    1.61591  -0.26598    0.133372   0.144345 
H  0.350405  -3.77076    0.215365 -0.286232  -0.10248    0.342448 
H  0.747091   1.50865    0.360721 -0.391235  -0.103732  -0.232985 
H  0.652668   3.4032    -1.1478    0.234859   0.103684  -0.196422 
36
Energy=-232.185701248 Properties=species:S:1:pos:R:3:forces:R:3
C -3.81196     2.0203    -4.86836   0.764146  -0.888428  -0.276908 
N -3.10275     0.822171  -4.44198  -0.362985  -0.663401  -0.568579 
C -2.48059    -0.0514813 -5.40333   0.535574   0.48616   -0.62848  
C -2.79929     0.585984  -3.12891   0.247849   0.0245883  1.09667  
C -3.81436     0.36424   -2.18409   0.606993   0.0150985 -0.234253 
C -3.51588     0.0556733 -0.887921  1.18474   -0.673259   1.53003  
C -2.18049    -0.0627585 -0.440641  3.49233    1.80826   -0.831818 
C -1.36541    -0.243402   0.812357 -3.00171   -0.904099   1.03834  
C -0.231002    0.163759   1.43956  -1.18849   -0.499898  -1.31114  
C  0.215121   -0.269582   2.7459    0.243116   0.203658   0.120467 
C -0.521832   -1.09409    3.60837   0.192034   0.0667526 -0.182403 
C  0.00659015 -1.48233    4.82109   0.304248   0.442628  -0.0321369
C  1.28094    -1.04906    5.21462  -0.290388   0.258598  -0.634556 
N  1.80857    -1.42149    6.47778  -0.129032  -0.779813   0.945743 
O  2.86392    -2.03572    6.50541  -0.336055   0.569062  -0.0275339
O  1.1223     -1.16469    7.45914   0.424989  -0.122067  -0.475948 
C  2.02095    -0.19953    4.39809  -0.218815   0.222634  -0.275649 
C  1.46044     0.205071   3.19877   0.224587   0.0713316 -0.331231 
C -1.16494     0.209533  -1.3819   -0.269632   0.298653  -1.41367  
C -1.46        0.50175   -2.69938  -0.482058  -0.0292657  0.203507 
H -3.21418     2.88814   -4.61443   0.0988262  0.40242   -0.0716119
H -4.73249     2.05319   -4.33951  -0.931071   0.254876   0.391988 
H -4.00876     2.00602   -5.9484    0.143154  -0.104696   0.363757 
H -2.27286    -1.1081    -5.10882  -0.215477   1.09686    0.362117 
H -3.1488     -0.0892182 -6.24347  -0.412588  -0.236069  -0.59353  
H -1.56759     0.432178  -5.77873   0.338374  -0.410663  -0.0521064
H -4.84654     0.374353  -2.46548  -0.261452   0.165626  -0.237014 
H -4.31414    -0.174935  -0.212914 -0.294724   0.0453966  0.374585 
H -2.05841    -0.906999   1.3016    0.270867  -0.477911   1.54166  
H  0.455352    0.773255   0.879873  0.173711   0.390962   0.0967759
H -1.50749    -1.41258    3.29904   0.108476  -0.0954719  0.150714 
H -0.567153   -2.0972     5.48004  -0.133567  -0.24569    0.278661 
H  2.98124     0.201099   4.71497  -0.24161   -0.245308  -0.0337129
H  2.00679     0.905117   2.55949  -0.147297  -0.298805   0.272335 
H -0.113203    0.200311  -1.07851  -0.570887  -0.0448219 -0.22634  
H -0.664763    0.751166  -3.37334   0.133819  -0.103899  -0.328722 
36
Energy=-232.0171895 Properties=species:S:1:pos:R:3:forces:R:3
C -6.51769  -2.09544   -1.24444     0.673124   0.972397   0.213687  
N -5.90636  -1.36723   -0.141553   -1.04329   -0.0159393 -0.437163  
C -6.52783  -1.40245    1.15616    -0.0152118 -0.280939   0.388357  
C -4.65748  -0.818063  -0.245067    1.03806    0.411648   0.0531663 
C -4.40834   0.241681  -1.13224     0.0178211 -0.44531    0.543677  
C -3.1832    0.842014  -1.1871      1.94286    0.467391   0.721371  
C -2.11749   0.433865  -0.353425    0.916813  -3.57249    1.21662   
C -0.644718  0.652515  -0.161174    0.462653   2.45756   -1.59108   
C  0.53234  -0.0167531 -0.0486323  -2.4215    -0.379496  -0.488676  
C  1.91828   0.428442   0.00582008  0.382522   1.46427    0.804534  
C  2.698     0.82114   -1.09172    -0.52119   -0.128906   0.285838  
C  3.91706   1.43452   -0.896037    0.0445042 -0.317855   0.493328  
C  4.39991   1.66285    0.400607   -0.443336  -0.412848  -0.0812887 
N  5.67524   2.25382    0.593739    0.407194   0.853393  -0.467311  
O  5.9119    2.80334    1.65855    -0.025706  -0.474546  -0.391961  
O  6.43168   2.23857   -0.369357   -0.0851801 -0.0138426  0.582256  
C  3.66741   1.25038    1.50936    -0.19988   -0.526647  -0.00459249
C  2.46078   0.607639   1.29221    -0.225525  -0.0428475  0.223108  
C -2.35858  -0.663374   0.500625   -1.15033   -0.504101   0.0718983 
C -3.60154  -1.26141    0.575744   -0.14414    0.368077  -0.416037  
H -7.17416  -1.41975   -1.78059    -0.309819   0.0254227 -0.442365  
H -7.08594  -2.88993   -0.827284   -0.518284  -0.776591   0.212727  
H -5.76264  -2.50349   -1.92914    -0.120914   0.201798   0.249229  
H -7.6441   -1.40179    1.17212     0.850269   0.292115  -0.454282  
H -6.21136  -2.31489    1.62633    -0.0839983 -0.854939   0.757362  
H -6.13134  -0.595831   1.78907    -0.321875   0.0137433 -0.378977  
H -5.18525   0.645034  -1.74739    -0.32833   -0.110072  -0.195609  
H -3.05022   1.69137   -1.82503     0.179145   0.252539  -0.363458  
H -0.664746  1.72796   -0.215798    1.41536    0.862308  -0.0701757 
H  0.488142 -1.08466    0.0672406  -0.217763  -0.606972  -0.165532  
H  2.32042   0.629794  -2.08644     0.0492913  0.156936   0.00914744
H  4.51295   1.71621   -1.73689     0.259233   0.181539  -0.233681  
H  4.05518   1.3575     2.51992    -0.0300611  0.123441  -0.337879  
H  1.88721   0.238312   2.1477      0.19647    0.246883  -0.305321  
H -1.55273  -1.06856    1.12086    -0.422575   0.234833  -0.276875  
H -3.73344  -2.12319    1.19924    -0.206411  -0.12196    0.275954  
36
Energy=-232.803379808 Properties=species:S:1:pos:R:3:forces:R:3
C -5.78301  -3.45743   0.0579077  1.09166     0.22144    -0.0853858  
N -4.36225  -3.73332   0.218076  -1.1316     -0.594861   -0.265968   
C -3.90594  -5.09056   0.0758601 -0.136922   -0.334777   -0.21253    
C -3.43061  -2.73231   0.263415   0.814366    0.738762   -0.181879   
C -3.40737  -1.81825   1.32932    0.0970714  -0.523613   -0.425714   
C -2.43578  -0.862974  1.41782    1.36858     0.596254   -0.669496   
C -1.40956  -0.754862  0.452152  -1.62042    -0.224603   -1.47644    
C -0.418314  0.293501  0.237508   0.75434     1.92954     1.04715    
C -0.543974  1.62346  -0.0103987 -1.08141    -1.57756     0.632706   
C  0.4102    2.72504  -0.0730486  1.64704    -0.382337   -0.633156   
C  0.860265  3.49961   1.00596   -0.304863   -0.484575   -0.260403   
C  1.93548   4.34882   0.852986  -0.187823    0.0130949  -0.535622   
C  2.58555   4.45967  -0.384629  -0.568496   -0.191892    0.000810686
N  3.66104   5.3712   -0.544183   0.84481     0.0276337   0.567396   
O  4.33645   5.31369  -1.56022   -0.438332    0.181014    0.374288   
O  3.88626   6.11168   0.405002   0.0435171  -0.0271733  -0.598402   
C  2.13884   3.73324  -1.48407   -0.59616     0.026517   -0.143813   
C  1.03814   2.91015  -1.3191     0.00686678 -0.203288   -0.223153   
C -1.4661   -1.64373  -0.64246   -0.0268429  -0.223033    0.216418   
C -2.43413  -2.62556  -0.72701   -0.155943    0.472132    0.584585   
H -5.98146  -2.44802   0.399493  -0.0677344   0.118548   -0.0500684  
H -6.31177  -4.15054   0.664673  -0.708343   -0.589032    0.495705   
H -6.10072  -3.56669  -0.987336   0.0337792   0.0472964   0.0252458  
H -4.45513  -5.72335  -0.661905   0.0555809   0.619569    0.562012   
H -2.87965  -5.06546  -0.240162   0.543926   -0.0735391  -0.231972   
H -3.89463  -5.57065   1.0647    -0.330182   -0.207271   -0.125687   
H -4.11452  -1.88076   2.12977   -0.39809    -0.142414    0.0895592  
H -2.40938  -0.228734  2.27984    0.00853511  0.380029    0.19354    
H  0.546869 -0.142271  0.433701   0.67699     0.349129   -0.0692418  
H -1.52167   1.99197  -0.263621  -0.676322   -0.0645364   0.14277    
H  0.344209  3.41397   1.952      0.159564   -0.00690683  0.029148   
H  2.26253   4.9479    1.67493    0.215213    0.207845    0.244089   
H  2.58664   3.85598  -2.46769    0.0342384  -0.00325108  0.362681   
H  0.644379  2.36071  -2.17951    0.238074    0.143189    0.348996   
H -0.738707 -1.56487  -1.45667   -0.224796    0.066457    0.395245   
H -2.47483  -3.2501   -1.59713    0.0201351  -0.283792   -0.123413   
36
Energy=-231.499585994 Properties=species:S:1:pos:R:3:forces:R:3
C -7.14232   0.0565149 -0.284058   0.710697    0.7447    -0.23341  
N -5.97295   0.620492  -0.94345   -0.186118    0.749393   0.188553 
C -6.08576   1.82583   -1.72332   -0.679836    0.614921   0.258309 
C -4.70354   0.196282  -0.65942    0.924803   -0.308383   0.342006 
C -4.29341  -1.10935   -0.974606   0.00799805  0.599614   0.265682 
C -3.00738  -1.5153    -0.760859   2.12225     0.189625   0.415089 
C -2.03252  -0.644284  -0.223902   0.551079    3.93492    1.81493  
C -0.575592 -0.549709   0.17414    0.268706   -3.44709   -1.15423  
C  0.407214  0.285544   0.60133   -1.0841      1.63866   -1.60611  
C  1.87949   0.194029   0.615226  -0.60519    -2.54564    0.660633 
C  2.93728   1.03744    0.24576   -1.08145     0.0647824  0.157599 
C  4.24239   0.663755   0.485966  -0.246187   -0.497128   0.315689 
C  4.53113  -0.568187   1.09054   -0.559504    0.378875  -0.111733 
N  5.87859  -0.947366   1.31944    0.884491   -0.189798  -0.264795 
O  6.64092  -0.112081   1.78092   -0.299196   -0.333019  -0.195447 
O  6.20209  -2.07909    0.981011  -0.176486    0.501686   0.418036 
C  3.5055   -1.44357    1.43376   -0.322345   -0.227467  -0.43368  
C  2.20347  -1.06463    1.15561    0.612417   -0.510244   0.319774 
C -2.46203   0.650639   0.136868  -1.71121     0.626032  -0.283286 
C -3.75616   1.07397   -0.096005   0.0805772  -0.55549    0.0480169
H -6.8572   -0.275971   0.707468  -0.054866   -0.051015   0.230186 
H -7.46392  -0.775128  -0.861202  -0.658667   -0.911632  -0.399371 
H -7.95567   0.790443  -0.211808   0.328641   -0.125356  -0.0282482
H -5.20442   2.50883   -1.77882   -0.577649   -0.774234   0.484363 
H -6.3104    1.52677   -2.73023   -0.058065   -0.0598739 -0.924048 
H -6.97549   2.36977   -1.37558    0.334915    0.300081   0.0156349
H -4.96012  -1.80289   -1.44278   -0.371903   -0.107512  -0.0115294
H -2.71356  -2.49481   -1.0775     0.156824   -0.444025  -0.0268944
H -0.362748 -1.58036   -0.0548344  1.78982    -0.652192   0.0654592
H  0.151043  1.31866    0.752524  -0.422308    0.577126   0.0993944
H  2.70277   1.97956   -0.229675   0.132651    0.0303458  0.0166121
H  5.04367   1.3041     0.187019   0.309333    0.20485   -0.0416715
H  3.71195  -2.43074    1.84113    0.109451    0.33932   -0.0232156
H  1.38382  -1.75407    1.37942    0.461179    0.303322   0.0206954
H -1.77003   1.34804    0.619609  -0.51606    -0.365506  -0.303739 
H -4.05878   2.04702    0.236285  -0.174701    0.307347  -0.0952501
36
Energy=-233.951208891 Properties=species:S:1:pos:R:3:forces:R:3
C  3.76413  -4.66006    1.89123    0.0859971 -0.309121  -0.270057 
N  2.41864  -4.47272    1.3972    -0.171944  -0.215003  -0.15945  
C  1.55832  -5.65591    1.25002    0.953358   0.643542   0.700756 
C  2.01238  -3.24803    0.954307  -0.654947  -0.332101  -0.322807 
C  2.60265  -2.0584     1.3951     0.134143   0.214702  -0.456208 
C  2.16596  -0.850801   0.879325   0.531232  -0.627843   0.614843 
C  1.13426  -0.779821  -0.0321066 -1.05153    0.794305  -0.755446 
C  0.598536  0.496685  -0.493814  -0.216747  -0.467496  -0.121706 
C  1.1411    1.70052   -0.206673  -0.670541  -0.614239  -0.198487 
C  0.629913  2.9635    -0.63318    0.673736   1.00036   -0.114621 
C -0.58768   3.12847   -1.29052   -0.558098  -0.472724  -0.0881668
C -0.982323  4.34842   -1.77033   -0.0621047  0.397217   0.070327 
C -0.188965  5.47939   -1.54259   -0.751125   0.171192  -0.816998 
N -0.627995  6.76814   -2.02331    0.251709  -0.0214448  0.589488 
O -1.76311   6.83491   -2.45656    0.170422   0.221629  -0.16591  
O  0.140391  7.71749   -1.89747   -0.528059  -0.579638  -0.244429 
C  1.03384   5.36559   -0.926005   0.310952  -0.64139    0.254718 
C  1.43747   4.12384   -0.483445  -0.520074  -0.318026  -0.192415 
C  0.524061 -1.96812   -0.475273   0.405748   0.0903796  0.502137 
C  0.932652 -3.17266    0.0287587  0.708556   0.624708   0.428151 
H  4.12246  -5.62766    1.50233    0.037472   0.277545   0.308483 
H  3.78997  -4.6503     2.98103    0.0133886 -0.204361   0.160094 
H  4.463    -3.87704    1.55186   -0.472     -0.29719   -0.107516 
H  0.527621 -5.35155    1.26783   -0.326592   0.059753   0.0381185
H  1.7653   -6.23434    0.36547    0.143745  -0.0710866 -0.596972 
H  1.74065  -6.31028    2.09845    0.0160536 -0.0335974  0.219438 
H  3.44348  -2.05281    2.07984   -0.274989  -0.104561  -0.0341802
H  2.64441   0.0375232  1.24122    0.0638736  0.203754   0.0659289
H -0.3202    0.413575  -1.10053    0.642487   0.100939   0.318855 
H  2.02508   1.69249    0.385131   0.510716   0.320465   0.218249 
H -1.25189   2.27288   -1.41601    0.240263   0.277687  -0.0550435
H -1.90042   4.44973   -2.3251    -0.0992743  0.089704   0.0519464
H  1.63341   6.24495   -0.845866   0.35203    0.248902   0.209421 
H  2.39952   4.00878   -0.0443347  0.503237  -0.0173145  0.312668 
H -0.25807  -1.94705   -1.20837   -0.206718   0.132585  -0.128057 
H  0.458436 -4.05454   -0.316787  -0.184375  -0.542229  -0.235153 
36
Energy=-233.098335386 Properties=species:S:1:pos:R:3:forces:R:3
C  6.56459   1.08042     1.81       0.354377   -0.600865    0.178188  
N  6.0181    0.432254    0.63905    0.697453    0.426415   -0.833064  
C  6.9104    0.163682   -0.498477  -0.060625    0.85543     1.12251   
C  4.67742   0.198559    0.543929  -0.210082   -0.193486   -0.727298  
C  3.86066   0.0528055   1.67069   -0.00959999  0.427284   -0.303837  
C  2.50166  -0.148083    1.50403   -0.132324   -0.155266    0.043899  
C  1.92934  -0.248803    0.254054  -0.139394   -0.127166   -1.49794   
C  0.548603 -0.57824    -0.159028  -1.53973    -0.0865097   1.30321   
C -0.44436   0.337809   -0.189669   0.390329    0.624284   -0.807072  
C -1.85881   0.285998   -0.556218   0.107308   -2.85524     0.215495  
C -2.88253   1.11079    -0.0940861  0.71613     0.823225    0.174244  
C -4.19672   0.737103   -0.180582  -0.405189   -0.188409   -0.466412  
C -4.54176  -0.46621    -0.80776   -0.741087    0.831202    0.318421  
N -5.93286  -0.820824   -0.9694    -0.064222    0.163044    1.04523   
O -6.16884  -1.95097    -1.35377   -0.21179     0.332912   -0.183029  
O -6.77519  -0.00411719 -0.607473   0.542767   -0.583311   -0.524228  
C -3.56923  -1.32868    -1.25353    0.631175    0.11841    -0.142016  
C -2.24767  -0.958085   -1.12368   -0.510902    0.491686    0.23966   
C  2.7413   -0.115497   -0.887764   0.398174   -0.00937554  0.766558  
C  4.08903   0.0733886  -0.746905  -0.134322    0.0720927   1.14199   
H  6.72969   0.286503    2.55721    0.0825593   0.442577    0.244194  
H  5.88978   1.84213     2.20099   -0.137599   -0.136632   -0.00125359
H  7.53063   1.57956     1.62469   -0.388535   -0.334795   -0.20649   
H  7.22576  -0.863823   -0.489488   0.0800613  -0.571939   -0.0755598 
H  6.4769    0.416594   -1.45135   -0.137409    0.0204224  -0.194018  
H  7.78648   0.795645   -0.378543   0.176125   -0.00518373  0.00537658
H  4.24609   0.161601    2.67841    0.0293134  -0.0849093  -0.26965   
H  1.9101   -0.253413    2.39171   -0.357213   -0.0564455   0.163744  
H  0.33442  -1.65716    -0.254644   0.127459    0.589083   -0.079236  
H -0.152682  1.35587    -0.088734   0.520586    0.79253     0.541529  
H -2.6383    2.08336     0.334206   0.00470216 -0.319028    0.0655809 
H -4.9733    1.36026     0.231161  -0.08409     0.0542587  -0.0883532 
H -3.88307  -2.26695    -1.65394    0.0626438  -0.392343   -0.288956  
H -1.48043  -1.63182    -1.42205    0.295198   -0.320879   -0.236708  
H  2.3198   -0.15589    -1.8728    -0.195604   -0.0907295  -0.171923  
H  4.68201   0.169016   -1.6194     0.243359    0.0476558  -0.47279   
36
Energy=-232.99865359 Properties=species:S:1:pos:R:3:forces:R:3
C  2.63331  -4.8074    3.06562    0.484207    0.464995   0.234485  
N  1.59307  -3.81115   2.9418    -0.0971455  -0.538298   1.21116   
C  0.397627 -4.01049   3.77542    0.431067    0.833873  -1.18908   
C  1.67909  -2.82579   2.00225   -0.702813    0.192809   0.132101  
C  2.90441  -2.3789    1.49547   -0.327777   -0.120016  -0.668713  
C  2.91942  -1.3996    0.517839   0.29958    -0.0439895  0.170323  
C  1.75915  -0.818833  0.052414  -2.35838     2.55391    0.470518  
C  1.62566   0.50487  -0.648179   1.55029    -1.23075   -1.73238   
C  0.644561  1.42693  -0.763559   0.411696   -1.77267    0.952014  
C  0.501477  2.54818  -1.64716    1.2057      1.61909   -0.388088  
C  0.574826  2.39022  -3.02973    0.0117782  -0.685121  -0.169591  
C  0.662999  3.4679   -3.86942   -0.172634    0.618252  -0.195873  
C  0.609094  4.76645  -3.34863   -0.00850182 -0.358092  -1.14484   
N  0.624477  5.89316  -4.25259    1.00843    -0.0851739 -0.0721549 
O  0.1506    6.93863  -3.84876   -0.0228945  -0.25303   -0.242515  
O  1.20885   5.74542  -5.32226   -0.703966    0.107963   0.593774  
C  0.56687   4.97641  -1.99123   -0.249631   -0.425794   0.297065  
C  0.519206  3.88162  -1.15464   -0.0797427  -0.803274  -0.348897  
C  0.520432 -1.25098   0.561969   0.525641   -0.615703   0.580227  
C  0.482141 -2.21068   1.53634    0.969359   -0.182301  -0.339737  
H  3.53483  -4.37958   2.59646   -0.339753   -0.707261   0.286959  
H  2.35881  -5.74676   2.58533   -0.0699665  -0.0417847 -0.199486  
H  2.87703  -5.04833   4.11408   -0.210846    0.286796  -0.218901  
H -0.174211 -4.82884   3.37718   -0.383006   -0.556423  -0.0303247 
H  0.587708 -4.15902   4.82502    0.580919   -0.220893   0.227327  
H -0.193775 -3.10238   3.69259   -0.116859   -0.0332311  0.198124  
H  3.84699  -2.82463   1.79339   -0.191176    0.273421  -0.0411755 
H  3.87773  -1.08555   0.154496   0.244999    0.285948  -0.167962  
H  2.51643   0.533052 -1.29997   -0.370161    0.88064   -0.00286449
H -0.179928  1.3268   -0.0987968 -0.618589   -0.0499456  0.687787  
H  0.547438  1.38835  -3.45925    0.153181    0.240993   0.198762  
H  0.775079  3.32872  -4.93197   -0.110242    0.0616086 -0.0989221 
H  0.605307  5.98465  -1.64319   -0.0869343   0.32974    0.358099  
H  0.531296  4.02392  -0.100504  -0.0115698   0.0936802  0.583569  
H -0.400388 -0.841767  0.195586  -0.0965929   0.156764  -0.0702754 
H -0.460594 -2.5198    1.90742   -0.547668   -0.276722   0.139488  
36
Energy=-233.773136653 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83625  -0.479712  -0.460262   0.084877  -0.743232    0.160886   
N  5.79716  -0.696476  -1.44171    0.415468   0.0972949  -1.01589    
C  6.19171  -1.0319    -2.81801    0.560094   0.720874    1.05103    
C  4.48993  -0.465294  -1.1274    -0.170338  -0.0417447  -0.696719   
C  4.01062  -0.539681   0.185106  -0.191225   0.522001    0.0633396  
C  2.67964  -0.259294   0.439874   0.986748  -0.354802    0.189953   
C  1.79633   0.0550017 -0.570636  -1.40817    0.119437   -0.386624   
C  0.37143   0.229372  -0.307565   0.1594     0.102954   -0.580261   
C -0.203739  0.160504   0.913294   0.145344  -0.108393   -0.879671   
C -1.59464   0.319733   1.19347   -0.49703    0.453725    0.981199   
C -2.58013   0.360309   0.209093   0.0551289 -0.165747   -0.713348   
C -3.88771   0.625331   0.516086  -0.369251  -0.144197    0.265715   
C -4.27236   0.792528   1.85192   -0.763709   0.389101   -0.83263    
N -5.6607    1.03713    2.1641     0.293675  -0.231202    0.538574   
O -6.48699   0.634977   1.36651   -0.0172868  0.295386    0.0929597  
O -5.91443   1.56672    3.24237    0.0765371 -0.274635   -0.757936   
C -3.33517   0.791285   2.85694    0.680833  -0.0361212  -0.105327   
C -2.01555   0.563306   2.52931   -0.0514438 -0.0972038  -0.658012   
C  2.26283   0.122054  -1.8968     0.283605  -0.179817    0.544293   
C  3.57247  -0.161246  -2.17332   -0.073922  -0.0490555   1.12298    
H  6.66535  -1.21665    0.341991   0.377204   0.352619    0.0478185  
H  6.81252   0.534784  -0.0619347 -0.185131   0.0336185   0.110157   
H  7.85275  -0.639056  -0.857834  -0.595025  -0.0774998  -0.0721387  
H  6.19477  -2.09784   -2.95603   -0.115301  -0.556182   -0.100346   
H  5.58047  -0.556644  -3.56659   -0.134652   0.0196926  -0.11058    
H  7.20324  -0.661352  -2.96222    0.168406  -0.0350174  -0.0800679  
H  4.66485  -0.74296    1.02567   -0.0779028 -0.0235276  -0.264734   
H  2.35181  -0.325769   1.45826   -0.0919804 -0.00234032  0.191379   
H -0.230247  0.421861  -1.21312    0.306542  -0.0621827   0.624763   
H  0.446757 -0.0305144  1.7331     0.105849   0.00423643  0.636706   
H -2.31214   0.163214  -0.82932   -0.0844166  0.162292    0.317995   
H -4.62867   0.708439  -0.26174   -0.116636  -0.0929297   6.05297e-05
H -3.6701    1.00004    3.84861    0.0578723 -0.0208234   0.478719   
H -1.2706    0.603091   3.28764    0.375981  -0.0625744   0.455536   
H  1.60716   0.396476  -2.69954   -0.258203   0.0195106  -0.111483   
H  3.90214  -0.106967  -3.17849    0.0680615  0.0664839  -0.508292   
36
Energy=-233.241280067 Properties=species:S:1:pos:R:3:forces:R:3
C  3.78778   -4.27855   2.82727   -0.18619   -0.643824   -0.189644 
N  3.85511   -3.78564   1.46991    1.20736   -0.194546   -0.187713 
C  4.97494   -4.23381   0.629135  -1.00205   -0.248778    0.698975 
C  2.99397   -2.81672   1.04481    0.279011   0.312919   -0.651303 
C  1.73407   -2.62787   1.62355    0.417841   0.319724    0.0896438
C  0.923     -1.60349   1.16766   -0.205249   0.00229379 -0.140249 
C  1.30372   -0.782343  0.127994   0.89208    0.51047    -1.33535  
C  0.569975   0.271704 -0.607836  -1.40785    0.15811     1.01858  
C  0.524649   1.55951  -0.200945   0.226912  -2.0008     -1.30993  
C -0.318349   2.53329  -0.828516  -0.461365   1.81945     0.770852 
C -0.707781   2.61414  -2.16405    0.323871  -0.932684   -0.16229  
C -1.46618    3.65589  -2.62648   -0.610126   0.394861    0.167625 
C -1.92797    4.63356  -1.73696    0.103252  -0.071192   -1.20499  
N -2.76056    5.70111  -2.23911   -0.132443   0.554831    0.541816 
O -3.72636    5.39044  -2.91094    0.464321   0.145563   -0.0194231
O -2.47805    6.84333  -1.88835   -0.235178  -0.881235   -0.313524 
C -1.54797    4.61588  -0.416472   0.307864  -0.249767    0.108535 
C -0.750426   3.58272   0.0276171  0.147883  -0.209088   -0.763643 
C  2.56373   -0.968731 -0.470708  -0.201092  -0.618397    0.623855 
C  3.37793   -1.98169  -0.0430493 -0.704655  -0.190781    0.880968 
H  2.95358   -4.99909   2.85598    0.162804   0.0787086   0.461852 
H  3.62397   -3.47195   3.54211   -0.159383   0.0573177  -0.0742288
H  4.70272   -4.80421   3.14865   -0.267563   0.243322   -0.471988 
H  4.83652   -3.86081  -0.369367   0.0711633 -0.0952113  -0.252947 
H  5.94385   -3.9523    1.00573    0.360793   0.418513    0.266232 
H  4.95759   -5.3201    0.598282  -0.0660804 -0.274373   -0.0359404
H  1.39582   -3.21578   2.46962    0.146323   0.0354289  -0.239698 
H -0.0337162 -1.49075   1.63775   -0.346138   0.193242    0.0262265
H -0.104086  -0.102312 -1.39831    0.39579    0.324559    0.36795  
H  1.20649    1.83783   0.566741   0.0164216  0.396639    0.592031 
H -0.416809   1.82526  -2.85829    0.086447   0.286592    0.17886  
H -1.71273    3.73404  -3.67245   -0.114816  -0.031809   -0.0441943
H -1.86398    5.42618   0.202171  -0.0889103  0.192041    0.452412 
H -0.409797   3.5766    1.03535    0.0778356 -0.0187077   0.560595 
H  2.90126   -0.32485  -1.2588    -0.0602368  0.16095    -0.212303 
H  4.32115   -2.10566  -0.508859   0.561358   0.0556642  -0.197652 
36
Energy=-232.774535323 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0935471 -0.958231    5.71085  -0.276127  -0.359222  -0.424955  
N  1.17379   -0.955361    4.75015   0.608522  -0.0548641  0.537952  
C  2.53595   -1.21737     5.23819  -1.25732    0.425581   0.540018  
C  0.955161  -0.595269    3.4526    0.65397    0.0677703 -0.267687  
C -0.297085  -0.721221    2.84108   0.12754    0.650587  -0.0952952 
C -0.45926   -0.304591    1.53145  -0.212212  -0.130097   0.0358909 
C  0.590607   0.197805    0.792853  2.66303   -0.540173  -1.9091    
C  0.680912   0.271966   -0.705815 -1.94051    1.34618    0.499402  
C  1.68687    0.221489   -1.60668  -1.58543   -1.63036    1.78587   
C  1.49828    0.299451   -3.04668   0.266623   2.24144   -0.817227  
C  1.52427   -0.635278   -4.07985   0.045099  -0.715836   1.14353   
C  1.52204   -0.250066   -5.39357  -0.121541   0.604244  -0.545912  
C  1.42106    1.10669    -5.72431   0.0337169 -1.07681   -0.484041  
N  1.34835    1.48494    -7.11647   0.872911   0.386007  -0.353887  
O  0.46235    2.25075    -7.4469    0.286813  -0.376942   0.113813  
O  2.24892    1.08375    -7.84827  -0.922802   0.0623922  0.468735  
C  1.42239    2.06948    -4.74379  -0.203871  -0.0897088  0.214677  
C  1.46581    1.66936    -3.42518   0.0063655 -0.750658  -0.489513  
C  1.85822    0.319197    1.39222  -0.461582  -0.374973   0.804314  
C  2.04412   -0.0959109   2.68258  -1.07074    0.0104901 -0.0148218 
H -0.797148  -0.573767    5.1867    0.35309   -0.0326989  0.610157  
H  0.320797  -0.345248    6.58323   0.0764176  0.191391  -0.0768529 
H -0.142458  -1.96785     6.08726   0.122409   0.103603  -0.191401  
H  2.8015    -2.24477     5.06721   0.193338  -0.507645  -0.182927  
H  3.27645   -0.560916    4.81324   0.116151   0.114461  -0.146022  
H  2.53631   -1.03349     6.30939   0.0069331 -0.0671766  0.184591  
H -1.16883   -1.07188     3.38237   0.23246   -0.0705482 -0.18061   
H -1.43394   -0.416302    1.09956  -0.247319  -0.0414687 -0.330772  
H -0.332738   0.597728   -0.998195  0.417474  -0.446239  -0.816316  
H  2.63291   -0.101163   -1.24249   0.744289  -0.184761  -0.0148023 
H  1.53224   -1.69956    -3.84277   0.120191   0.274588  -0.00482411
H  1.59853   -0.981793   -6.18075  -0.108498  -0.0412939 -0.0571911 
H  1.42185    3.09154    -5.05131  -0.110997   0.495955   0.104252  
H  1.51272    2.40107    -2.65447  -0.0329882  0.407485   0.358598  
H  2.68582    0.737219    0.853777  0.0983571  0.0267411 -0.186523  
H  3.00669    0.00240333  3.11362   0.50624    0.0825616  0.188873  
36
Energy=-232.978103377 Properties=species:S:1:pos:R:3:forces:R:3
C  6.42499  -2.23941   -0.34341     0.100751  -0.652598    0.392293  
N  5.13652  -2.75213   -0.751873   -0.0245814 -0.510958   -0.836591  
C  5.09439  -3.96844   -1.5775      0.807491   1.22644     0.067749  
C  3.99876  -2.05099   -0.478057   -0.609124  -0.281043   -0.384086  
C  3.90842  -1.15996    0.597046    0.0189422  0.198229   -0.454538  
C  2.7354   -0.453904   0.79832     0.138375   0.00090088  0.069088  
C  1.63236  -0.63095   -0.00922164 -0.856436  -0.577789   -0.691499  
C  0.307226 -0.0156351  0.128124   -0.180557   1.09453     1.06739   
C  0.147674  1.32245    0.228755    0.0327632 -2.0197     -1.75318   
C -1.14711   1.98077    0.251046   -0.818483   0.791258    2.24943   
C -1.92358   2.62121   -0.712689    1.00754   -0.625578   -0.608931  
C -3.03962   3.33733   -0.372313   -0.716606   0.252688    0.636249  
C -3.46379   3.37925    0.961362   -0.125035   0.186495   -0.620785  
N -4.66395   4.09327    1.32916    -0.8607    -0.03936    -0.424845  
O -4.67456   5.28274    1.07288    -0.126195  -0.28653     0.197325  
O -5.60903   3.45791    1.78813     1.12312    0.569455   -0.200061  
C -2.71769   2.78966    1.95338     0.149711  -0.309349   -0.148514  
C -1.57365   2.10555    1.6014     -0.29582    0.302548   -0.774555  
C  1.70593  -1.53267   -1.08732     0.556997  -0.0284141   0.632659  
C  2.85214  -2.24907   -1.29913     0.41862    0.72171     0.855221  
H  6.60698  -2.62693    0.672762    0.374586   0.332086   -0.0855756 
H  6.44456  -1.14945   -0.348514   -0.176222  -0.053665    0.0849472 
H  7.25513  -2.57307   -0.988594   -0.530068  -0.0936024   0.0786868 
H  5.36068  -4.82986   -0.992398    0.0606339 -0.432528    0.370832  
H  4.14839  -4.12387   -2.06821    -0.109327  -0.107369    0.221098  
H  5.83446  -3.84157   -2.3633      0.239134  -0.15226    -0.238544  
H  4.75424  -0.949332   1.24212    -0.146919  -0.206158   -0.137789  
H  2.70659   0.219756   1.6316     -0.206579   0.25332     0.222409  
H -0.543294 -0.705229   0.270143    0.463589   0.482042   -0.390902  
H  1.01814   1.91564    0.0799512   0.4154     0.563326    0.00385536
H -1.64899   2.54186   -1.76496     0.0368241  0.0979765   0.289148  
H -3.59835   3.87306   -1.12182    -0.0989094 -0.0517499  -0.0591512 
H -3.04357   2.9164     2.9618      0.0119717 -0.182319    0.49172   
H -0.959966  1.68117    2.35962     0.260813  -0.253301    0.411349  
H  0.875815 -1.66686   -1.75253    -0.276102   0.0135704  -0.033014  
H  2.88538  -2.92388   -2.11492    -0.059601  -0.222309   -0.498891  
36
Energy=-233.018292092 Properties=species:S:1:pos:R:3:forces:R:3
C  1.79455   -2.48833   5.23613  -0.126412  -0.696571   0.072559  
N  2.29618   -2.67646   3.89343   1.0323    -0.0518134  0.286736  
C  3.46244   -3.55285   3.71003  -1.21682    0.160024   0.338658  
C  1.79425   -1.93713   2.86264   0.590376  -0.082347  -0.600825  
C  0.50338   -1.39768   2.88676   0.398455   0.398604   0.00119324
C  0.0682537 -0.627536  1.82254  -0.311057  -0.149591  -0.242591  
C  0.857693  -0.406024  0.714453  1.65906   -0.202156  -2.19612   
C  0.570787   0.147726 -0.644618 -2.05833    1.28416    0.907227  
C  1.24563    1.13253  -1.27771  -0.157312  -1.03443    1.28632   
C  0.866389   1.93183  -2.40402  -0.191041  -0.378602  -2.00718   
C -0.405546   2.49294  -2.49983  -0.32291   -0.136472   0.640046  
C -0.839027   3.0906   -3.65272   0.0963607  0.357967  -0.645804  
C  0.0270503  3.21128  -4.7462   -1.09314    0.341969   0.309661  
N -0.427233   3.9091   -5.92654  -0.251066  -0.678262  -0.700424  
O  0.311656   4.75033  -6.403    -0.301212  -0.2337     0.225331  
O -1.48483    3.53086  -6.42246   0.648146   0.563453   0.539966  
C  1.28053    2.64906  -4.71336   0.152828   0.0623487  0.445403  
C  1.68987    2.01452  -3.55988  -0.548855   0.030167   0.736013  
C  2.15403   -0.9524    0.672253 -0.186361  -0.272503   1.04877   
C  2.60142   -1.72554   1.70859  -0.903151   0.371204   0.530695  
H  1.03689   -3.2727    5.39925  -0.034566   0.298809   0.387356  
H  1.35724   -1.49827   5.36638  -0.0332756 -0.103661  -0.144812  
H  2.56901   -2.5962    6.01413  -0.0428388 -0.073149  -0.517433  
H  3.7258    -3.57184   2.66811   0.145896  -0.219186  -0.0904656 
H  4.31464   -3.27997   4.30931   0.309085   0.455137   0.238446  
H  3.17836   -4.55707   4.01354  -0.109473  -0.284364   0.0541407 
H -0.148559  -1.50431   3.7467    0.179347  -0.0959567 -0.190003  
H -0.926029  -0.231124  1.87966  -0.315808   0.196586  -0.154076  
H -0.433247  -0.165136 -0.980959  0.461249   0.373165  -0.197559  
H  2.20584    1.37431  -0.888788  0.760963   0.17744    0.362807  
H -1.06998    2.47114  -1.63553   0.196038  -0.146626  -0.244933  
H -1.84432    3.4705   -3.73015  -0.0317883  0.137628  -0.00970159
H  1.87208    2.70219  -5.60015   0.469985  -0.0211121 -0.199314  
H  2.63898    1.53495  -3.53152   0.537897  -0.236089  -0.00260145
H  2.80336   -0.769715 -0.161174  0.0184252 -0.0277915 -0.213788  
H  3.57947   -2.12879   1.65552   0.579009  -0.0842764 -0.0537061 
36
Energy=-233.011261223 Properties=species:S:1:pos:R:3:forces:R:3
C  6.16283   3.12944   -0.159801   0.167521    0.493253   0.363837 
N  4.94833   3.05095    0.620212  -0.250294    0.6046     0.0947874
C  4.75916   4.00716    1.7217     0.877944   -1.16499   -0.309283 
C  4.05563   2.04408    0.395784  -0.531925    0.0108766  0.536619 
C  3.9588    1.38986   -0.837326   0.316695   -0.490131   0.423474 
C  3.05518   0.352613  -0.987671   0.252573    0.224178  -0.176047 
C  2.21434  -0.0331961  0.0342337 -2.33929     1.1611     0.54988  
C  0.967606 -0.820835  -0.207179   0.59575    -1.89046    0.0744289
C -0.361151 -0.58514   -0.137112   2.11817     0.924176   0.383799 
C -1.47848  -1.47352   -0.27225   -0.702631   -1.28104   -1.36303  
C -1.55624  -2.65293    0.465847   0.504284    0.0251536  0.49693  
C -2.50058  -3.60617    0.194183  -0.781447   -0.133462  -0.0687911
C -3.46123  -3.37603   -0.798068   0.358167   -1.01724    0.520671 
N -4.47234  -4.37689   -1.04468   -0.398628    0.290133  -0.493061 
O -4.94267  -4.94522   -0.0769853  0.266351   -0.059417  -0.324715 
O -4.83956  -4.53137   -2.20605    0.274881    0.0500054  0.885712 
C -3.41042  -2.243     -1.57398    0.360439    0.300064   0.124003 
C -2.42921  -1.30942   -1.31636    0.566246   -0.0745504  0.750536 
C  2.29338   0.624126   1.2762     0.234826    0.219414  -0.636229 
C  3.17222   1.65914    1.44437    0.565553   -0.397541  -0.939011 
H  6.67991   4.05524    0.142538  -0.103797   -0.364522  -0.352549 
H  5.94517   3.14184   -1.22793    0.0424474   0.27523    0.0104722
H  6.85004   2.28401    0.0125393 -0.279456    0.0982682  0.17689  
H  5.03177   4.99921    1.41055    0.0194853   0.410598  -0.266484 
H  3.76624   4.00244    2.13877   -0.321782    0.0628403 -0.345838 
H  5.43147   3.697      2.51736    0.247608    0.155871   0.44356  
H  4.61983   1.62194   -1.66501   -0.180315    0.0201101  0.218992 
H  3.0124   -0.123921  -1.94688   -0.224061   -0.202031  -0.264697 
H  1.35905  -1.83471   -0.401911  -0.933145   -0.0681039 -0.256837 
H -0.654403  0.419051   0.056076  -0.141823    0.925697   0.037311 
H -0.860804 -2.81962    1.28898   -0.0504592   0.0361738 -0.354972 
H -2.51339  -4.53706    0.736602  -0.113112   -0.0382411  0.0895105
H -4.11879  -2.15203   -2.36714   -0.232028    0.27694   -0.33228  
H -2.34687  -0.448062  -1.93513   -0.00769275  0.503469  -0.314536 
H  1.67587   0.324345   2.09987   -0.298685   -0.0891048  0.0556159
H  3.21394   2.14149    2.3865     0.121638    0.202682   0.561338 
36
Energy=-233.052395907 Properties=species:S:1:pos:R:3:forces:R:3
C  2.98263   -0.492515 -5.59296  -0.402871  -0.346093  -0.54689  
N  1.76667   -0.361921 -4.82215  -0.210429  -0.2739    -0.201236 
C  0.50756   -0.126686 -5.54534   1.20787    0.821705   0.49127  
C  1.8188    -0.349829 -3.45899  -0.707424   0.258951   0.137455 
C  2.85441   -0.961024 -2.74352   0.0217936  0.59725    0.323486 
C  2.86547   -0.881808 -1.36199   0.103443  -0.337331   0.039679 
C  1.8608    -0.24894  -0.66181  -2.86347    0.672038   1.59001  
C  1.4583    -0.327067  0.784319  2.59561   -0.386728  -0.384279 
C  0.672853   0.483916  1.52691   0.747181  -2.15591   -1.3937   
C  0.557029   0.334371  2.95344  -0.15205    1.62977    1.25717  
C  0.207256  -0.765453  3.7344    0.188301  -0.596012  -0.948314 
C  0.0671233 -0.663272  5.0924    0.345134   0.300195   0.611452 
C  0.345867   0.549095  5.73492  -0.617324  -0.98655    0.391137 
N  0.22964    0.625846  7.17211   0.175619   0.679713   0.123826 
O  0.685643  -0.297684  7.82003  -0.377979   0.141236  -0.129724 
O -0.253515   1.65199   7.64232   0.332849  -0.788096  -0.306384 
C  0.665543   1.67066   5.00808  -0.0623747  0.0247021 -0.45226  
C  0.76384    1.56352   3.6371   -0.404026  -0.690665   0.180114 
C  0.807135   0.360123 -1.36867   0.582303  -0.234234  -1.09046  
C  0.770324   0.285512 -2.73431   0.894478  -0.317762   0.038557 
H  2.83696   -1.35229  -6.26784   0.41768    0.152127   0.0404503
H  3.84728   -0.651788 -4.94842  -0.271145  -0.0236513 -0.196958 
H  3.20916    0.391696 -6.21229  -0.331756  -0.069096   0.179766 
H  0.550636  -0.563891 -6.5263    0.114397  -0.309829  -0.294905 
H -0.371548  -0.462156 -5.02142   0.0104424 -0.471192   0.283464 
H  0.41379    0.951005 -5.65057  -0.24792    0.385474  -0.324127 
H  3.69212   -1.4388   -3.23936  -0.276666  -0.0145273  0.158371 
H  3.67641   -1.36149  -0.850835  0.186066  -0.151454   0.338649 
H  2.14029   -1.05411   1.25907  -0.598951   0.306685   0.377713 
H  0.0465836  1.15675   0.991375 -0.21996    0.790176   0.289689 
H  0.0543174 -1.73543   3.26034  -0.0934327  0.310743   0.0390041
H -0.257851  -1.50849   5.67629   0.0783885 -0.0635214  0.0709951
H  0.792835   2.58739   5.53964   0.186775   0.459981   0.0404659
H  0.96622    2.43036   3.05467   0.206541   0.459405  -0.265993 
H  0.0292384  0.888296 -0.853392 -0.125558  -0.0508134 -0.0483911
H -0.0328007  0.748923 -3.24641  -0.431543   0.277212  -0.419095 
36
Energy=-233.599052953 Properties=species:S:1:pos:R:3:forces:R:3
C -2.3684   -3.95962    2.00396   -0.163294   0.706298  -0.198097  
N -1.35604  -4.04514    0.979223  -0.774335  -2.01215    0.041275  
C -1.56664  -5.06701   -0.01898    0.164964   0.152997  -0.294722  
C -0.550614 -2.9948     0.685214   1.26481    1.72386   -0.533092  
C -1.05527  -1.69635    0.450162  -0.22769   -0.339298  -0.242232  
C -0.234618 -0.63794    0.123034  -1.13814    0.147157   0.0123443 
C  1.13448  -0.784433   0.0540695  0.662058   0.306582  -0.092151  
C  2.03626   0.311498  -0.193236  -0.153649   0.497195   0.211844  
C  1.72196   1.60954   -0.385924  -0.317     -0.179607  -0.0965367 
C  2.62564   2.71694   -0.570675   0.389358  -0.514479   0.364947  
C  4.02938   2.59112   -0.524242  -0.302752   0.0675513 -0.244246  
C  4.82992   3.69974   -0.712387  -0.256847  -0.251533   0.310875  
C  4.246     4.95258   -0.910059   0.556551   0.100135  -0.259069  
N  5.11385   6.10816   -1.10448   -0.266226  -0.73872    0.155598  
O  6.31175   5.921     -1.04681    0.0793909 -0.0706867  0.00665241
O  4.59977   7.18371   -1.30279   -0.306859   0.251659  -0.059182  
C  2.86413   5.0707    -0.987154   0.304227   0.211824   0.247262  
C  2.07191   3.98034   -0.755863  -0.349061  -0.0533887 -0.49567   
C  1.6671   -2.05078    0.294049  -0.435758  -0.225537   0.328025  
C  0.857949 -3.1273     0.590683  -0.224516   0.111913   0.215393  
H -1.9214   -4.28736    2.93544   -0.0883573 -0.168673   0.389846  
H -3.29397  -4.5288     1.81614    0.57377    0.157     -0.210089  
H -2.61829  -2.90519    2.08926   -0.360533   0.1073     0.398575  
H -0.662786 -5.18491   -0.599615   0.331066  -0.0545542 -0.163017  
H -1.80707  -6.03581    0.417538  -0.104961   0.132974   0.142784  
H -2.35658  -4.76366   -0.731891  -0.0182275 -0.180074   0.217528  
H -2.13781  -1.5613     0.409063   0.321442   0.0372457  0.218293  
H -0.695392  0.324079  -0.0915888  0.112683  -0.224241   0.0659288 
H  3.0719    0.0615944 -0.10694    0.464599  -0.228719  -0.114455  
H  0.678474  1.90329   -0.439376   0.04622   -0.118965   0.0131386 
H  4.4441    1.59723   -0.391811   0.127689   0.348498   0.00466188
H  5.89867   3.6087    -0.659441   0.194863   0.0671941 -0.0632163 
H  2.43003   6.02159   -1.18539   -0.165744   0.561454  -0.0777803 
H  0.994448  4.0651    -0.836239   0.107038   0.0977955  0.113689  
H  2.73203  -2.16298    0.344975   0.288666  -0.124507  -0.158163  
H  1.36994  -4.03888    0.856909  -0.335441  -0.301498  -0.156945  
36
Energy=-233.097224232 Properties=species:S:1:pos:R:3:forces:R:3
C  2.79983  -0.631276  -5.49538    0.0720565  0.142398   0.252853 
N  3.15028   0.355061  -4.50149    0.549624   0.311148  -0.871527 
C  3.4963    1.67981   -4.96168    0.544706  -0.174341  -0.506854 
C  2.71266   0.230688  -3.22423   -0.920321  -0.243098   2.44228  
C  1.36265  -0.0421866 -2.9097     0.263631   0.425898  -0.49451  
C  0.917165 -0.138938  -1.60859   -0.747247   0.0376495 -0.283642 
C  1.78226  -0.0195435 -0.541808   0.787226   0.345402   0.0713694
C  1.43489  -0.203306   0.845423  -1.97148   -0.0126686  1.10053  
C  0.305952  0.237733   1.43854   -0.155466  -0.491739  -1.81441  
C -0.273272 -0.0352544  2.73929    0.350786  -0.340832   1.07541  
C -1.20163  -1.03583    3.09352    0.698037   0.387547  -0.600247 
C -1.56833  -1.2032     4.41368   -0.0381564  0.375256  -0.138217 
C -1.04744  -0.354155   5.39218   -0.197866  -0.616596   0.0753795
N -1.46086  -0.556403   6.77588    0.41582    0.42162   -0.273718 
O -1.38369   0.399868   7.51946    0.0670062  0.0684831 -0.0988088
O -1.8407   -1.65337    7.11175   -0.12764   -0.205174  -0.208369 
C -0.109317  0.610424   5.04727   -0.641468   0.0482618  0.472848 
C  0.218742  0.804699   3.73401    0.469059  -0.152219   0.0395627
C  3.12511   0.236646  -0.817511  -0.0490076 -0.37301   -0.606601 
C  3.58143   0.368477  -2.11212   -0.14288   -0.273131  -0.311652 
H  3.41494  -0.422259  -6.36304   -0.0252701 -0.102512  -0.243501 
H  1.74045  -0.686729  -5.7963     0.147147   0.221484   0.0976992
H  3.09585  -1.59178   -5.08146   -0.0982852 -0.250086  -0.106382 
H  2.91081   1.89085   -5.84523   -0.300376   0.284047  -0.379731 
H  3.29679   2.46887   -4.23746    0.0945574 -0.297928   0.153096 
H  4.55651   1.7109    -5.27673   -0.185159   0.114686   0.245583 
H  0.634174 -0.0553022 -3.7227     0.258004  -0.255715   0.244571 
H -0.14482  -0.303647  -1.43854    0.201223  -0.0405888  0.0643097
H  2.06748  -0.854279   1.4098     0.470892  -0.154779   0.29379  
H -0.378022  0.86912    0.880376   0.12345    0.105241  -0.409136 
H -1.56518  -1.6897     2.30762   -0.0461694  0.0585965  0.235602 
H -2.28873  -1.95288    4.68262   -0.0713732 -0.154252   0.121977 
H  0.317444  1.22113    5.80676    0.1723     0.321087   0.479815 
H  0.965869  1.54201    3.46428   -0.147122  -0.0149758  0.0714387
H  3.82925   0.232032  -0.0091559  0.191344   0.207204   0.221226 
H  4.64997   0.466361  -2.22453   -0.0115834  0.277636  -0.412034 
36
Energy=-232.851219066 Properties=species:S:1:pos:R:3:forces:R:3
C  4.26465   -4.08967   2.32662   -0.19597    -0.663232   -0.157324  
N  3.9237    -3.91124   0.934757   1.73745    -0.354168    0.387437  
C  4.06905   -5.04947   0.0581818 -0.357956    0.147141   -0.197872  
C  3.08691   -2.90752   0.573216  -1.65709     1.87975    -0.906221  
C  1.84045   -2.69682   1.20396    0.306798   -0.794457   -0.246231  
C  0.980463  -1.69262   0.813178  -0.277475   -0.428533    0.578369  
C  1.31661   -0.80796  -0.189343   0.791248   -0.0329344   0.90884   
C  0.489848   0.344792 -0.463423  -0.483297    2.10231    -0.50007   
C  0.468532   1.57655   0.0871509  1.6742     -1.56804    -0.0651307 
C -0.19151    2.79552  -0.332746  -0.895819    0.413381   -0.661565  
C  0.239391   3.71711  -1.3092    -0.0341641  -0.911447    0.37917   
C -0.565274   4.78334  -1.65702    0.1275      0.0626725   0.492873  
C -1.78963    4.96889  -1.0119     0.233971    0.242312   -0.519392  
N -2.61131    6.11053  -1.39657   -0.161135   -0.597905    0.194914  
O -3.80471    6.02161  -1.19355    0.00967178 -0.0533508   0.125899  
O -2.07412    7.06866  -1.90039    0.295747   -0.0207236  -0.0543799 
C -2.22756    4.04355  -0.0730612 -0.059697    0.68517    -0.0790767 
C -1.41032    3.0136    0.302869  -0.212682   -0.393494   -0.15189   
C  2.54649   -0.979348 -0.824113  -0.136377    0.0206129   0.412451  
C  3.40445   -1.99833  -0.4675    -0.0594826  -0.19309     0.47615   
H  3.41696   -4.56386   2.8077    -0.162941   -0.189617    0.780617  
H  4.56798   -3.1996    2.90254   -0.28769    -0.111285   -0.72606   
H  5.0934    -4.79279   2.30849    0.170569   -0.00732831  0.402688  
H  4.49343   -4.7152   -0.877853   0.204853    0.0991758  -0.427988  
H  4.73223   -5.81048   0.468015  -0.165737    0.136562    0.133002  
H  3.08563   -5.49316  -0.187364   0.219791   -0.0935459   0.230847  
H  1.50237   -3.42892   1.93986    0.200528    0.366371   -0.0490922 
H  0.015941  -1.61755   1.31109    0.183209    0.118909   -0.0806424 
H -0.0885258  0.189397 -1.34873   -0.570114    0.156506   -0.60401   
H  1.07471    1.77912   0.964383   0.182923   -0.30668     0.168737  
H  1.18597    3.52482  -1.80354   -0.182746    0.16146     0.0116163 
H -0.230711   5.49599  -2.38744   -0.0289863   0.135922   -0.157868  
H -3.18286    4.16765   0.378509  -0.534828    0.15176     0.225241  
H -1.7578     2.27843   1.01936    0.0387268   0.171947    0.00512009
H  2.86933   -0.243635 -1.53387    0.0274445   0.117112   -0.332917  
H  4.37064   -1.98678  -0.947438   0.0595632  -0.449239    0.00376099
36
Energy=-232.953292188 Properties=species:S:1:pos:R:3:forces:R:3
C -2.80129   -0.240439  -4.04949    0.331425    -0.0866567  0.28843   
N -2.8185     0.405966  -2.75912   -1.35518      0.478016  -1.4307    
C -4.12011    0.77561   -2.25492    0.0757354   -0.109947   0.554953  
C -1.80058    0.228668  -1.88119    1.78456     -0.344687   1.8178    
C -1.2903    -1.04941   -1.56175   -0.836205     0.172475  -0.0248942 
C -0.274556  -1.22654   -0.646549  -0.289888    -0.721631  -0.158939  
C  0.330254  -0.153544  -0.0272407  0.370041     0.499752  -1.21334   
C  1.53068   -0.324947   0.76204    1.64094      0.494361   1.18321   
C  2.79862    0.0880417  0.555624  -1.11933      1.36526   -1.35801   
C  3.97754    0.173004   1.40103   -0.0335788   -0.888178   0.928947  
C  4.74233    1.29298    1.78733   -0.84677     -0.384297  -0.44205   
C  5.79199    1.14244    2.67099   -0.0208912   -0.231255  -0.418204  
C  6.11898   -0.127282   3.15114    0.106537     0.378284   0.331995  
N  7.23339   -0.259477   4.08225   -0.359018     0.268454  -0.370433  
O  7.86558    0.744027   4.34037   -0.0603495    0.0234379 -0.0421798 
O  7.47256   -1.35298    4.53774   -0.0901175   -0.286968   0.00197902
C  5.34593   -1.22505    2.79512    0.663251     0.0461741  0.0745815 
C  4.33524   -1.08188    1.88517   -0.241321    -0.198736   0.558274  
C -0.140398   1.12376   -0.330363   0.122911    -0.308326  -0.412697  
C -1.17713    1.31649   -1.21899   -0.148481    -0.340747  -0.354625  
H -3.43722    0.350646  -4.6984    -0.11542     -0.071013  -0.256399  
H -3.11744   -1.29634   -4.08176   -0.059226     0.158628   0.148578  
H -1.77741   -0.171535  -4.40788    0.0855141   -0.15773   -0.214023  
H -4.03396    1.71126   -1.72094   -0.000586058  0.402871   0.221088  
H -4.85178    0.915588  -3.04989    0.204881    -0.18274   -0.0207413 
H -4.49013    0.0329995 -1.52288   -0.116953     0.0353657 -0.297571  
H -1.80135   -1.92621   -1.96408    0.316569     0.279546  -0.0807768 
H  0.0370946 -2.2425    -0.41297    0.0806211    0.203203  -0.0589462 
H  1.28563   -0.701773   1.73178    0.135682    -0.418677   0.768649  
H  3.0716     0.511879  -0.405553  -0.505537     0.179772  -0.402219  
H  4.44174    2.26513    1.41061    0.186635    -0.0913551  0.126554  
H  6.38653    1.99144    2.95214    0.0934984    0.108635   0.133935  
H  5.57385   -2.18067    3.20348    0.222157    -0.505306   0.255629  
H  3.71722   -1.93231    1.62175    0.193006     0.0572158 -0.011479  
H  0.381653   1.97404    0.0617528  0.0410655    0.236885   0.241531  
H -1.40145    2.34354   -1.46153   -0.456183    -0.0600871 -0.0679166 
36
Energy=-232.786486382 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81468   -1.25948   -1.13906   -0.564787    0.0297277 -0.265761  
N  6.08915   -0.246508  -0.41119    1.47557     0.741582   0.110149  
C  6.74348    1.02915   -0.234967   0.594874   -0.241765   0.563254  
C  4.73738   -0.275354  -0.309958  -2.51678    -0.166161   0.110122  
C  3.89773   -0.451196  -1.43244    0.525405    0.468302   0.0979761 
C  2.52302   -0.450751  -1.32807   -0.178928   -0.185164  -0.715738  
C  1.89481   -0.324337  -0.107399   0.59374     0.0316936  1.21563   
C  0.483078  -0.47645    0.167037  -2.08281     0.980333  -0.841725  
C -0.388447   0.538737   0.342147   0.858155    1.88399   -0.335887  
C -1.83793    0.661086   0.403432  -0.0982141  -1.5036     0.481989  
C -2.70191    1.72278    0.0645691  1.02538    -0.403535  -0.0639671 
C -4.06795    1.57031    0.190937   0.239971   -0.152383   0.232863  
C -4.5901     0.376101   0.691815  -0.288962    0.240563  -0.293492  
N -6.03635    0.241518   0.820724   0.36798     0.158313  -0.264316  
O -6.72149    0.783732  -0.0218309  0.152169    0.121055  -0.00862813
O -6.47391   -0.390463   1.75323    0.178745   -0.252373   0.180654  
C -3.74077   -0.680235   0.995538  -0.544072    0.209671   0.399014  
C -2.38616   -0.512425   0.912738  -0.487972   -0.531601  -0.375442  
C  2.69486   -0.162595   1.02339    0.51162    -0.145603  -0.361431  
C  4.07043   -0.128354   0.932666   0.332131   -0.267016  -0.313712  
H  7.2007    -1.96738   -0.414687   0.348247   -0.309787   0.0556641 
H  7.63649   -0.8989    -1.77978   -0.375791    0.143513   0.351014  
H  6.08133   -1.76402   -1.76291    0.162906   -0.356259  -0.213866  
H  7.39668    1.18904   -1.08099    0.272287    0.231161  -0.379273  
H  6.06032    1.87608   -0.180915  -0.145155   -0.256101   0.15668   
H  7.39389    1.00649    0.659861  -0.250902    0.182737  -0.0941322 
H  4.35495   -0.46586   -2.42368   -0.164801   -0.204702   0.29913   
H  1.93706   -0.543499  -2.24015    0.00973647 -0.0353062  0.204628  
H  0.0788551 -1.45642    0.0302854 -0.11289    -0.616228  -0.14705   
H -0.0131637  1.55191    0.445383   0.813384    0.0684296 -0.247318  
H -2.25855    2.62546   -0.342821  -0.218815   -0.0456629  0.0970078 
H -4.72618    2.38405   -0.049659  -0.152993    0.08338   -0.0887818 
H -4.15136   -1.60244    1.33151   -0.31829    -0.476763   0.231791  
H -1.7221    -1.34126    1.12872   -0.240217    0.137399   0.138477  
H  2.23101   -0.164433   1.98988   -0.107654    0.19835    0.253259  
H  4.60127   -0.0994636  1.87147    0.387727    0.239804  -0.168783  
36
Energy=-233.011515663 Properties=species:S:1:pos:R:3:forces:R:3
C  6.5851    0.875955    2.15209   0.0344764  -0.902032   0.170727  
N  5.99779   0.25863     0.98665   1.33532     0.498706  -0.327358  
C  6.79824  -0.676041    0.230231  0.344108    0.695901  -0.500367  
C  4.65089   0.182898    0.850712 -2.56794    -0.0535094 -0.363615  
C  3.81512  -0.331177    1.86714   0.548728   -0.364938  -0.273398  
C  2.44893  -0.432907    1.7126   -0.0138897  -0.258166   0.799506  
C  1.82013   0.00843502  0.567831 -0.242783    1.0009    -1.04856   
C  0.389307  0.165282    0.398429 -1.05368    -1.19652   -0.506926  
C -0.304339  0.137433   -0.758681  1.54939     1.04849   -0.0788977 
C -1.72449   0.170701   -1.04731  -1.05831     0.115604   1.25578   
C -2.54712   1.31057    -1.15891   0.742431   -0.451182  -0.179127  
C -3.91041   1.16671    -1.32039   0.20981    -0.156261   0.185404  
C -4.47736  -0.109233   -1.33393  -0.249454    0.558305  -0.256947  
N -5.92168  -0.224158   -1.4989    0.556387   -0.434451   0.00243137
O -6.38828  -1.34468    -1.49397   0.0396666  -0.0491743  0.0376266 
O -6.5708    0.784958   -1.64296   0.0655543   0.250313   0.0337858 
C -3.66338  -1.23208    -1.25569  -0.596645    0.160782   0.105455  
C -2.31911  -1.08767    -1.0506    0.263433   -0.175271  -0.546875  
C  2.61475   0.534323   -0.45047   0.705617    0.0415288  0.334471  
C  3.98576   0.613456   -0.325197  0.114845    0.0357501  0.317943  
H  5.82015   0.957854    2.91563  -0.0113429   0.259198   0.216441  
H  7.0712    1.85508     2.00739  -0.316913   -0.261383  -0.372874  
H  7.33324   0.160425    2.48353   0.351182    0.211799   0.584392  
H  7.80026  -0.652638    0.634464  0.328654   -0.0615639  0.0390185 
H  6.44455  -1.70506     0.284466 -0.282347   -0.030598  -0.029173  
H  6.88173  -0.356949   -0.825932 -0.175018   -0.264577   0.246088  
H  4.28381  -0.770662    2.74974  -0.173806    0.318535  -0.155212  
H  1.87145  -0.882633    2.51766   0.00776212  0.139297  -0.136063  
H -0.163718  0.0710963   1.30823  -0.419707    0.134094   0.490039  
H  0.229706  0.191877   -1.702     0.395766   -0.166675  -0.0113348 
H -2.06577   2.28297    -1.16728  -0.232317   -0.100244   0.0842595 
H -4.54023   2.03398    -1.38748  -0.166834    0.102812  -0.0626377 
H -4.09992  -2.20052    -1.31463  -0.323579   -0.50206    0.0058075 
H -1.679    -1.96129    -1.01036  -0.125293    0.0686081  0.154652  
H  2.13791   0.974592   -1.30373  -0.00428643  0.0174005 -0.259814  
H  4.50038   1.1251     -1.12355   0.421024   -0.229413   0.0453544 
36
Energy=-232.837179571 Properties=species:S:1:pos:R:3:forces:R:3
C  6.80565    0.254147   1.25239    -0.389608   -0.112728   -0.123414 
N  6.08732    0.156505   0.00435046  1.41849     0.807397   -0.256397 
C  6.84085   -0.239571  -1.16239     0.605732    0.103354    0.260237 
C  4.74492   -0.0334495 -0.0107284  -2.47183    -0.445133   -0.131216 
C  4.1121    -1.02702    0.769193    0.613238   -0.165334   -0.42072  
C  2.74987   -1.23526    0.728298    0.308455   -0.704944    0.407607 
C  1.9252    -0.447622  -0.0464223  -0.120202    1.39042     0.419961 
C  0.483079  -0.494352   0.0788334  -1.493       0.00640825 -0.698956 
C -0.427614   0.498565   0.153512    1.22165     1.88854    -0.525429 
C -1.87563    0.579398   0.0312159  -0.203188   -1.44838     0.397864 
C -2.70815    1.56505   -0.537878    1.11487    -0.414826    0.144715 
C -4.07615    1.3831    -0.565949    0.0700083  -0.109307    0.511957 
C -4.63645    0.238799   0.00527755  0.051087    0.353645   -0.283914 
N -6.08541    0.0785288 -0.0302346  -0.00365891 -0.323068   -0.224333 
O -6.52624   -0.778032  -0.768664    0.229288   -0.0118782   0.113265 
O -6.76536    0.800339   0.660472    0.248608    0.205998    0.0566503
C -3.81403   -0.746115   0.537289   -0.73173     0.222481    0.0721075
C -2.46324   -0.544237   0.605001   -0.285838   -0.518079   -0.39888  
C  2.51626    0.55193   -0.818724    0.338773    0.113245    0.479137 
C  3.88057    0.752539  -0.814267    0.239297   -0.130689    0.312355 
H  7.70022    0.831336   1.0488      0.263669    0.0263656   0.148405 
H  7.07979   -0.69402    1.74406    -0.0388091   0.0363909  -0.239351 
H  6.16843    0.823988   1.92379     0.04558    -0.006781    0.241331 
H  6.87483   -1.31898   -1.20369     0.0930026  -0.689587   -0.223666 
H  6.41571    0.113297  -2.10136    -0.0918212   0.210887    0.206003 
H  7.8893     0.100892  -1.06701    -0.539415    0.0900756  -0.117918 
H  4.73958   -1.7258     1.32579    -0.207376    0.378794    0.0362438
H  2.33518   -2.0494     1.31912    -0.0255954   0.208839   -0.039175 
H  0.122009  -1.48265   -0.109163   -0.462299   -0.698508    0.124502 
H -0.0921036  1.51961    0.304934    0.794327    0.121762   -0.109738 
H -2.23268    2.42825   -0.991921   -0.232634   -0.0587006   0.0429192
H -4.71276    2.14091   -0.9828     -0.109356    0.104121   -0.109619 
H -4.24751   -1.63595    0.927434   -0.298998   -0.473209    0.245627 
H -1.81742   -1.31971    1.00015    -0.228309    0.151851    0.0986056
H  1.88509    1.23821   -1.34778    -0.148514    0.0719672  -0.285881 
H  4.22961    1.6114    -1.36611     0.426104   -0.181384   -0.130887 
36
Energy=-233.079084629 Properties=species:S:1:pos:R:3:forces:R:3
C  4.873     0.746186   4.43066    0.16492     -0.802019  -0.407125 
N  4.83316   1.22386    3.06935    0.983724     2.02577    1.23844  
C  6.05449   1.80754    2.56671   -0.0600769   -0.233541  -0.314474 
C  3.90939   0.769994   2.18672   -1.59475     -0.823541  -1.59904  
C  3.67519  -0.607371   1.97715    0.687648     0.289462   0.0225255
C  2.75514  -1.06391    1.05747    0.387337    -0.736359   0.177695 
C  1.97853  -0.192311   0.324091  -1.01615      1.02723    0.358914 
C  0.840054 -0.626436  -0.460408  -0.546473     0.145452  -1.36872  
C -0.281336  0.0397245 -0.806147   0.78537      0.204387   1.82311  
C -1.39088  -0.318956  -1.66542   -0.0101768   -1.41441   -0.794041 
C -2.44912  -1.1972    -1.35349    0.559845     0.650333   0.172288 
C -3.37584  -1.53435   -2.31932    0.326483    -0.0169208 -0.0644987
C -3.24071  -1.03448   -3.61605   -0.507008    -0.251345   0.284891 
N -4.23224  -1.41756   -4.61434    0.438284     0.498876   0.0748187
O -4.28834  -0.741204  -5.62067    0.100968     0.0209857 -0.0219426
O -4.94545  -2.36682   -4.38923    0.0107107   -0.150706   0.233156 
C -2.2166   -0.144774  -3.9145    -0.413878    -0.366524  -0.274162 
C -1.27392   0.152739  -2.96961   -0.109418     0.639455   0.207123 
C  2.17479   1.17494    0.516506   0.22208     -0.0540453  0.632373 
C  3.11348   1.64856    1.40878    0.0865764   -0.200662   0.285209 
H  3.85488   0.589344   4.76786   -0.133095     0.0259194  0.155701 
H  5.40892   1.38418    5.15292   -0.243775     0.0318823 -0.689003 
H  5.37442  -0.216703   4.37626    0.263262    -0.507911   0.727118 
H  5.83233   2.37676    1.67529   -0.108073     0.209571  -0.28746  
H  6.52072   2.48384    3.28236   -0.0864477   -0.175769   0.141405 
H  6.77118   1.02127    2.26272    0.0453195    0.138987   0.239204 
H  4.33081  -1.32535    2.47362   -0.380978     0.202091   0.0344517
H  2.66013  -2.1382     0.913498  -0.112212     0.17248    0.0261766
H  1.05656  -1.53355   -0.982634  -0.265446    -0.802633  -0.149011 
H -0.51113   0.98395   -0.322768   0.287968     0.202111   0.190921 
H -2.53252  -1.54514   -0.329124  -0.0571076   -0.0815596 -0.24212  
H -4.17191  -2.21712   -2.08818   -0.194447    -0.077812  -0.0225825
H -2.14976   0.267741  -4.89292    0.000182041  0.14583   -0.580204 
H -0.486187  0.862723  -3.19317    0.000906941 -0.20556   -0.0725669
H  1.51317   1.86574    0.0324367  0.0122864    0.215977  -0.242279 
H  3.12039   2.71699    1.55841    0.475643     0.0545201  0.103716 
36
Energy=-233.190907682 Properties=species:S:1:pos:R:3:forces:R:3
C  0.399472   -5.01813  -2.69004  -0.357412   -0.285658    0.0400448 
N -0.505383   -3.99478  -2.222    -0.159089   -0.442731   -0.669027  
C -1.8488     -4.38119  -1.85928   0.127485   -0.661516   -0.158685  
C -0.00548124 -2.84557  -1.70453   0.753353    2.2494      1.00476   
C  1.00224    -2.83656  -0.714412 -0.638517   -0.45131    -0.0449195 
C  1.48659    -1.66592  -0.170625  0.364671   -0.329313    0.544438  
C  1.04157    -0.434605 -0.60246  -0.628625   -0.0333923  -0.672043  
C  1.55365     0.853268 -0.199906  0.731674    0.717876    1.84286   
C  1.50911     1.34807   1.05469  -0.776915   -0.577599   -0.620719  
C  2.04187     2.5926    1.55393   0.679858    0.469025   -0.677729  
C  2.13611     3.77353   0.789078 -0.190032   -0.474325    0.270036  
C  2.72051     4.90198   1.32796   0.217137   -0.305292   -0.0748114 
C  3.25288     4.85972   2.6181   -0.192178    0.494426   -0.151509  
N  3.86469     6.06611   3.16276  -0.0871601  -0.388194   -0.388989  
O  4.32815     6.86188   2.37202  -0.123056   -0.0726253  -0.102838  
O  3.88708     6.20457   4.36307  -0.0497508  -0.182548    0.282612  
C  3.13163     3.70614   3.38231   0.301268    0.426131   -0.0727661 
C  2.59332     2.57607   2.8317   -0.675429   -0.178686    0.305201  
C  0.0563106  -0.407274 -1.58908   0.291804   -0.57528    -0.267505  
C -0.462171   -1.5693   -2.12058   0.26126    -0.35492    -0.0479303 
H  0.091644   -5.94128  -2.21265   0.339919   -0.532581    0.0229694 
H  1.48045    -4.86366  -2.53666  -0.674947    0.33145     0.153251  
H  0.205908   -5.09598  -3.75682   0.27496    -0.316056   -0.387387  
H -1.95527    -4.31784  -0.78567  -0.196232    0.0601681   0.59927   
H -2.61801    -3.75133  -2.30484   0.0993414   0.00767216 -0.229297  
H -2.02184    -5.44081  -2.12671   0.0130153   0.605579   -0.120293  
H  1.31524    -3.79052  -0.285684  0.0922134   0.279444   -0.296235  
H  2.22863    -1.73446   0.622175 -0.0660301   0.120422   -0.16861   
H  2.14295     1.38129  -0.918487  0.061379    0.334114   -0.52534   
H  0.951422    0.815497  1.81848   0.109411   -0.301229   -0.101565  
H  1.68975     3.77269  -0.199917  0.159924    0.146115    0.165424  
H  2.80914     5.79657   0.740452  0.00425223  0.222505   -0.0152721 
H  3.49805     3.69868   4.38111   0.264738    0.0537871   0.529581  
H  2.47824     1.68122   3.43217   0.177707    0.0715201  -0.0621791 
H -0.229206    0.536832 -2.00909  -0.241849    0.262053    0.00392589
H -1.14563    -1.44287  -2.94575  -0.268148   -0.388427    0.0912699 
36
Energy=-232.707200457 Properties=species:S:1:pos:R:3:forces:R:3
C -1.8649     4.62747  -1.51728    0.181027    0.533561    0.0228784 
N -0.439189   4.44772  -1.37513    0.016472    0.222941   -0.372485  
C  0.389674   5.62786  -1.29606    0.270325   -0.279434   -0.561632  
C  0.0392306  3.29606  -0.843004   1.0652     -2.21228     1.10688   
C -0.456184   2.75731   0.365391   0.223038    0.703804   -0.0330794 
C  0.0536455  1.60134   0.917232  -0.492507    0.358774    0.605023  
C  1.04823    0.882643  0.288797  -0.538308   -0.475283   -1.24731   
C  1.42567   -0.443327  0.73174    1.21729    -1.35703     0.05588   
C  1.57484   -1.59523   0.0449501  0.135464    1.9545     -1.18303   
C  2.2167    -2.85153   0.381228   0.22687    -0.673675    1.09212   
C  3.52715   -3.27951   0.0845457 -0.832459    0.83274     0.117782  
C  3.98975   -4.48341   0.576419  -0.421037   -0.287622   -0.126552  
C  3.14408   -5.29433   1.33596    0.285636    0.319645   -0.166029  
N  3.6557    -6.5654    1.83499    0.132437   -0.0284582   0.404767  
O  4.19177   -6.55445   2.92395   -0.138656    0.184328   -0.167896  
O  3.5285    -7.55049   1.14663   -0.138847    0.203927   -0.200267  
C  1.86433   -4.85798   1.65422    0.453542   -0.787056   -0.182199  
C  1.39222   -3.68688   1.12921    0.0306525   0.357091    0.381897  
C  1.55069    1.37956  -0.913498  -0.555964    0.0473143  -0.0506719 
C  1.07452    2.55137  -1.46281   -0.399609    0.170798    0.114999  
H -2.11843    5.52591  -0.966476  -0.571723    0.271886    0.179103  
H -2.52564    3.80183  -1.20478    0.785341    0.192063   -0.0138394 
H -2.01678    4.81396  -2.57733   -0.455938    0.0795922  -0.266476  
H  0.278765   6.17225  -2.22305   -0.0423817   0.399789   -0.399302  
H  0.107809   6.29764  -0.484356  -0.0211073  -0.00932201  0.323942  
H  1.46119    5.36346  -1.21727   -0.659951   -0.0685252   0.160243  
H -1.18007    3.34323   0.93504    0.0287769  -0.290719   -0.294815  
H -0.3426     1.26915   1.87457    0.0501071  -0.0748869  -0.197261  
H  1.81115   -0.408815  1.72806    0.105377   -0.327036    0.789875  
H  1.22935   -1.65214  -0.982387  -0.174525    0.413021   -0.216229  
H  4.16026   -2.61034  -0.488812   0.00660284 -0.234629    0.0985151 
H  4.98127   -4.81902   0.336461   0.192303   -0.0384653   0.00531334
H  1.24403   -5.46143   2.27309   -0.343926   -0.369753    0.32108   
H  0.402064  -3.33378   1.39284    0.0787084  -0.139433   -0.0794786 
H  2.25023    0.784969 -1.467      0.321561   -0.075698   -0.0695362 
H  1.45578    2.79894  -2.44125   -0.0197851   0.483535    0.0477886 
36
Energy=-233.111334102 Properties=species:S:1:pos:R:3:forces:R:3
C -4.36444  -1.20958    -4.58318   -0.339847   1.04387     0.123758 
N -4.39722  -0.0376448  -3.72398   -1.31479    0.240896   -2.4768   
C -5.49098   0.914891   -3.93909    0.237491  -0.241929    1.05807  
C -3.5539    0.0402938  -2.64936    0.364061   0.652774    0.447286 
C -2.18852   0.296291   -2.80996   -0.272898   0.139864   -1.1664   
C -1.32954   0.287222   -1.76709    0.474443  -0.0231286   1.24587  
C -1.79783   0.153978   -0.460425  -0.807156  -0.36468     0.186808 
C -0.992438  0.0571085   0.717688  -0.68253   -0.0881728   0.447056 
C  0.283412  0.356135    0.912321   1.40157   -0.00887798 -0.281956 
C  1.07291   0.189857    2.10698    0.454371   0.474527   -0.221964 
C  0.529972 -0.246596    3.29426   -0.911561  -0.54149     1.10367  
C  1.28822  -0.346178    4.44424   -0.971995  -0.163532    0.2321   
C  2.61492  -0.0176237   4.38449    1.51871   -0.0696654   0.152645 
N  3.44761  -0.154802    5.52925    1.25038    0.368014    0.333966 
O  2.99408  -0.753586    6.49253    0.42229    0.335463   -0.174508 
O  4.59293   0.335702    5.4586    -1.66744   -0.812977    0.408054 
C  3.26349   0.320091    3.20078   -1.69625    0.497278   -1.0319   
C  2.45208   0.507109    2.08821    0.0890564 -0.812396    0.195868 
C -3.19142  -0.00862059 -0.272482   0.993424   0.254215   -0.637369 
C -4.03258  -0.0500343  -1.34802   -0.883187  -0.661294    0.177217 
H -4.74262  -2.03588    -4.03061   -0.700824  -1.00843     0.320841 
H -3.36137  -1.42627    -4.79463    1.58217   -0.384228   -0.581166 
H -4.91208  -1.0781     -5.52329    0.0848416  0.148831    0.40842  
H -6.26596   0.640104   -4.6722     0.566562  -0.413219    0.505405 
H -5.90152   1.03104    -2.94068   -0.797455   0.338146    0.0166524
H -5.12659   1.89618    -4.23412    0.360835   0.145654   -0.187192 
H -1.7617    0.58325    -3.76209   -0.317939  -0.454045   -0.299176 
H -0.275282  0.357375   -1.93096    0.377078   0.239238   -0.076517 
H -1.5532   -0.276735    1.5722    -0.200203  -0.0988566   0.288675 
H  0.891929  0.687542    0.0959474  0.0686331  0.268491   -0.556182 
H -0.518493 -0.552621    3.34501    0.389727   0.206955   -0.0318686
H  0.861664 -0.65923     5.40104    0.136195   0.099826   -0.422171 
H  4.30618   0.499212    3.14253    0.567699   0.0654814   0.156218 
H  2.90335   0.709817    1.13687    0.130073   0.320097   -0.202484 
H -3.58358  -0.108761    0.70646   -0.218779  -0.0963384   0.683787 
H -5.078    -0.333604   -1.17658    0.313247   0.403635   -0.144715 
36
Energy=-232.777502092 Properties=species:S:1:pos:R:3:forces:R:3
C -3.65906   5.10713   0.0987534 -1.02358   -0.598518  -0.348995 
N -4.26853   3.82318  -0.205782  -1.94631    0.606326   0.0850412
C -5.65611   3.78678  -0.682289   0.970581   0.668653  -0.670349 
C -3.50028   2.69099  -0.209484   0.122054  -0.990764   0.382869 
C -3.05949   2.104     0.980777  -0.706872   0.768105   0.544171 
C -2.22748   1.03949   0.990371   0.649041  -0.893695  -0.414647 
C -1.88086   0.396326 -0.197321   0.291556   0.662963  -0.305897 
C -0.88607  -0.634787 -0.268456  -0.522251  -0.400474  -1.22977  
C -0.209628 -1.30399   0.653328   0.582271   0.241608   1.18837  
C  0.777419 -2.34104   0.482114  -0.240167  -0.742033   0.341345 
C  1.41784  -2.55348  -0.717731   0.273504   0.198555  -1.27893  
C  2.29798  -3.6032   -0.893148   0.0792792  0.0836499 -0.716758 
C  2.54515  -4.43447   0.164932   0.359863  -0.298616   1.02595  
N  3.47643  -5.50474   0.063597   2.12605   -0.649688  -0.548107 
O  3.0394   -6.63067  -0.119225   0.43615    0.763721   0.261394 
O  4.68506  -5.20377   0.140792  -2.06317   -0.649291  -0.104732 
C  2.02885  -4.21995   1.43901   -1.2775     1.01159   -0.798955 
C  1.07254  -3.21811   1.55298    0.727748   0.576276  -0.144452 
C -2.39843   0.91992  -1.40638    0.167832  -0.388756   1.25136  
C -3.19424   2.03012  -1.39285    0.123599   0.668517  -0.856472 
H -2.83289   5.2483   -0.555968   0.71945    0.438797  -0.854938 
H -3.26528   5.05204   1.06815    0.551916   0.181862   1.68182  
H -4.35902   5.94832   0.0399063  0.0956491 -0.421572  -0.101709 
H -6.46522   3.65931   0.0543563  0.606671   0.159377   0.229372 
H -5.71121   4.74951  -1.18126   -0.905787   0.201379  -0.0990408
H -5.82277   3.03582  -1.45108    0.260375  -0.276765   0.0294261
H -3.41552   2.42528   1.95087    0.0665295  0.611867  -0.153234 
H -1.80296   0.689981  1.90736   -0.0248441 -0.239732   0.371478 
H -0.778482 -0.960111 -1.28762    0.25453   -0.262409  -0.424371 
H -0.273688 -1.02011   1.68381   -0.424716   0.188619   0.529022 
H  1.26147  -1.87147  -1.55792   -0.0294453 -0.243176   0.348748 
H  2.78729  -3.80275  -1.85032   -0.224404   0.195075   0.355752 
H  2.28216  -4.81963   2.27501    0.202907  -0.42449    0.379785 
H  0.684707 -2.96964   2.52129   -0.299132  -0.141169   0.236926 
H -2.15965   0.45479  -2.32768    0.235106  -0.345201  -0.619433 
H -3.44591   2.49798  -2.35227   -0.214496  -0.260588   0.427954 
36
Energy=-230.618618684 Properties=species:S:1:pos:R:3:forces:R:3
C -6.49898   -0.383573  -1.499      0.0667099  -1.50213    0.351228  
N -5.58047   -1.51026   -1.50648   -1.71555    -0.544937   0.315162  
C -5.95596   -2.7137    -2.25619    0.638986    0.815131  -0.454702  
C -4.33883   -1.36508   -0.950313   0.700597   -0.621807   0.73644   
C -4.16185   -1.30846    0.435708  -1.07785    -0.799391  -0.0614119 
C -2.95445   -1.07589    0.995706   1.88037     0.440256   0.303674  
C -1.80456   -1.01677    0.20914    0.0389673   4.79563   -2.35649   
C -0.57393    0.0228601  0.428838  -0.314059   -3.70712    1.92614   
C  0.101978   1.1617     0.393074  -1.76651     0.546159  -1.50738   
C  1.45313    1.53102    0.757593   0.70167    -1.72349    1.91276   
C  2.41554    2.01408   -0.0999057  0.0151637   0.508289  -1.18949   
C  3.72207    2.19886    0.307729   0.0966277   0.264773  -0.709214  
C  4.05119    1.90844    1.60348    0.322444    0.112713   1.40178   
N  5.36425    2.12777    2.10443    1.55516     0.989628  -0.733378  
O  5.79048    1.37423    2.9662    -0.207501    0.64627   -0.42912   
O  5.99908    3.07376    1.59508   -0.762118   -1.49832    0.89352   
C  3.11543    1.52736    2.56003   -1.18042    -0.530967  -1.29957   
C  1.83537    1.2557     2.09221    0.29994     0.830497  -0.00404224
C -1.95393   -1.16996   -1.19017   -0.309624   -0.367551   1.07496   
C -3.19303   -1.35024   -1.73625   -0.176538   -0.0100045 -1.0269    
H -6.92277   -0.313851  -2.47198   -0.744982    0.0208429 -0.819589  
H -5.94111    0.491294  -1.35336    0.801164    1.27248    0.432626  
H -7.27849   -0.447538  -0.731364  -0.0565297  -0.131308  -0.0698664 
H -6.97195   -3.11271   -2.10752    0.275248    0.679992   0.19777   
H -5.7967    -2.38293   -3.27799   -0.537028   -0.584694  -0.821409  
H -5.27505   -3.54654   -2.09652    0.192903    0.193984   0.388435  
H -4.96485   -1.51693    1.13055   -0.358985    0.338006  -0.333472  
H -2.86676   -0.909145   2.0482     0.0324354   0.0404066  0.466202  
H -0.0991145 -0.813701   0.909271   2.0329     -0.0417502  0.700462  
H -0.319079   2.02602   -0.0783703 -0.816265    0.461103  -0.521228  
H  2.15603    2.29007   -1.12557   -0.00420533 -0.243204   0.305949  
H  4.50302    2.54989   -0.372202  -0.386873   -0.124836   0.235699  
H  3.35848    1.37745    3.58039    0.326751   -0.0535201  0.527405  
H  1.05982    1.01586    2.79276   -0.133165   -0.344747   0.131915  
H -1.10192   -1.13475   -1.81865    0.607005    0.207933  -0.392494  
H -3.28857   -1.30702   -2.82791   -0.0368383  -0.334327   0.427643  
36
Energy=-229.570153861 Properties=species:S:1:pos:R:3:forces:R:3
C -6.7782    0.454468   0.662766   0.179136   -0.376416  -1.30895  
N -5.97652   0.880078  -0.472942  -2.49323    -0.208487  -0.0876298
C -6.52133   1.91512   -1.35718    1.02058     0.0967089  0.382943 
C -4.68816   0.430699  -0.574306   0.712051   -0.18672   -0.799998 
C -4.40183  -0.889684  -0.935115  -1.07117     0.247403  -0.472818 
C -3.13946  -1.37095   -0.952032   2.63995    -0.46525    0.501989 
C -2.05211  -0.524457  -0.73866    1.9083      4.29657    3.74092  
C -0.58092  -0.42311    0.103     -1.04828    -4.46303   -3.40309  
C  0.478356  0.238208   0.545363  -2.05841     1.02154   -0.0138927
C  1.85985  -0.171112   0.656051   1.17462    -0.679933  -0.905217 
C  2.43151  -0.800162   1.73883   -0.431436   -0.340453   1.00053  
C  3.76938  -1.14249    1.75452    0.19264     0.0212903  0.71804  
C  4.5305   -0.860731   0.65318    0.31316    -0.232222  -1.03924  
N  5.89655  -1.2514     0.58798    2.07998     0.345986   0.907921 
O  6.19953  -2.18241   -0.142478  -0.141002    0.774715   0.507892 
O  6.69454  -0.592056   1.28498   -1.2424     -1.25556   -1.15194  
C  4.00418  -0.333404  -0.521888  -1.33376     0.514293   1.00767  
C  2.6817    0.0898402 -0.466263  -0.138494   -0.809075   0.15181  
C -2.32058   0.8388    -0.467906  -1.62867    -0.357005  -0.990014 
C -3.60874   1.28879   -0.403136  -0.404459    1.15345    0.526484 
H -7.70511   0.972467   0.602364  -0.915594    0.0805544 -0.0766101
H -6.30436   0.791761   1.53428    0.784719    0.29082    1.62503  
H -6.9335   -0.628203   0.731316   0.00641894  0.0787196 -0.196315 
H -7.56757   2.21959   -1.19518    0.634424   -0.384246   0.436428 
H -5.83132   2.73849   -1.19961   -0.31854     0.867185  -0.276331 
H -6.44094   1.64789   -2.40831    0.0404651  -0.395721  -0.161811 
H -5.16489  -1.57205   -1.2861    -0.307468    0.175021   0.39848  
H -2.95745  -2.41341   -1.10495    0.0490601  -0.506179  -0.166904 
H -0.426192 -1.43758   -0.217939   1.64728    -1.10052    0.656485 
H  0.384536  1.25371    0.871779  -0.233981    0.843584   0.0351164
H  1.8247   -1.06901    2.60774    0.111667    0.172799  -0.338781 
H  4.24308  -1.61189    2.62094   -0.306304    0.175175  -0.310128 
H  4.57936  -0.187495  -1.3997     0.433291    0.0229323 -0.42237  
H  2.20699   0.44894   -1.35816   -0.050636    0.344832  -0.170242 
H -1.51914   1.51201   -0.304709   0.299055    0.517574   0.0480162
H -3.78294   2.30809   -0.0378883 -0.102954   -0.280346  -0.353476 
36
Energy=-232.513309152 Properties=species:S:1:pos:R:3:forces:R:3
C -6.36792    0.0901596 -2.07527    0.337836   -0.933119   0.83163  
N -5.61606   -1.11732   -1.77397   -0.277473   -0.705052   0.628526 
C -6.10019   -2.44376   -2.17685   -0.478282    1.30959   -0.612233 
C -4.35112   -0.985555  -1.26934    0.889764   -0.318831   0.659406 
C -4.13042   -0.584271   0.0519624 -1.22993    -0.246017   0.199757 
C -2.88869   -0.363689   0.536676   1.04589     0.0481167 -0.0802335
C -1.76231   -0.660469  -0.229873  -0.359475    1.75053   -0.290579 
C -0.462328  -0.117905   0.156708   0.694577   -2.05433   -0.715379 
C  0.0453176  0.729475   1.03951   -1.2718      0.833821   0.148029 
C  1.41595    1.06872    1.34029    1.02782    -1.01981    0.600943 
C  2.29903    1.53345    0.392088   0.253119    0.314149  -1.1994   
C  3.63592    1.7262     0.680019   0.173293    0.0532765 -0.801583 
C  4.07746    1.46271    1.9478     0.447083    0.320376   1.36782  
N  5.42759    1.704      2.32469    1.64212    -0.210359  -1.03267  
O  5.65821    2.06832    3.4676     0.0335275  -0.254428  -0.737375 
O  6.28861    1.50285    1.44405   -1.09306     0.473573   1.435    
C  3.22944    1.10199    2.9902    -1.45617    -0.409731  -1.19523  
C  1.91378    0.821129   2.64182   -0.00303888  0.954536  -0.0707332
C -1.96777   -1.16105   -1.53795    0.2105      0.242344   1.43932  
C -3.23418   -1.32398   -2.02345   -0.086637    0.101469  -0.956494 
H -7.37969   -0.093239  -1.80357   -1.07697     0.181702   0.510733 
H -6.35611    0.212644  -3.11579    0.077728    0.57601   -1.80834  
H -5.98927    1.00184   -1.59939    0.10634    -0.594895   0.103449 
H -5.91113   -3.31822   -1.5341     0.111858    0.930582   0.257876 
H -7.16098   -2.2317    -2.26973   -0.407385   -0.701184   0.06369  
H -5.75638   -2.7168    -3.17183    0.259457   -0.0780651 -0.346142 
H -4.93341   -0.498009   0.772271  -0.390034    0.294741  -0.431186 
H -2.75233    0.0651464  1.5066     0.0596894  -0.0127992  0.437505 
H  0.228102  -0.763529  -0.355714   1.04206     0.0773318 -0.283599 
H -0.594529   1.40081    1.57477   -0.767532    0.0897686  0.462191 
H  1.95046    1.78811   -0.612479   0.00621158 -0.208617   0.359836 
H  4.35394    2.06269   -0.0727288 -0.340237   -0.105395   0.279215 
H  3.56096    0.973283   3.9883     0.354592   -0.0494157  0.487228 
H  1.20278    0.596224   3.41232   -0.127854   -0.382418   0.173329 
H -1.13548   -1.40133   -2.14762    0.648684   -0.0711406 -0.410492 
H -3.35378   -1.5616    -3.08738   -0.0562737  -0.196302   0.526191 
36
Energy=-231.089716225 Properties=species:S:1:pos:R:3:forces:R:3
C -1.88792   -3.68631   4.4095   -0.482788  -0.599586  -0.915799   
N -2.0078    -3.78702   2.96442   0.119922  -2.2725     0.427907   
C -2.73209   -4.93703   2.41278  -0.637152   1.01298    0.148368   
C -1.60442   -2.74427   2.17573   0.558462   0.285933  -0.860303   
C -0.249496  -2.47437   1.95913  -0.206709  -1.02977    0.560687   
C  0.163838  -1.39656   1.25701   0.137679   2.48545   -1.54187    
C -0.755828  -0.578673  0.601498 -4.02325    1.45378   -1.49992    
C -1.13863    0.760018 -0.170136  4.84848   -0.523533   1.62519    
C -1.27629    1.05552  -1.4542   -0.165574  -0.846538  -0.796343   
C -0.944816   2.28282  -2.13512  -0.36458    0.23432   -0.528185   
C -1.08297    3.5264   -1.56125  -0.142068   1.00364    1.0167     
C -0.778641   4.68172  -2.25402  -0.478195   0.346296   0.732139   
C -0.311615   4.57332  -3.53534   0.908345   0.105131  -1.20575    
N  0.0609649  5.72982  -4.27452   0.937804   0.424092  -0.964221   
O -0.426181   6.79837  -3.93831   0.357928  -0.330432  -0.348921   
O  0.878864   5.57031  -5.20347  -1.34001    0.522726   1.33967    
C -0.035268   3.35342  -4.14474  -1.05406   -1.09384    1.3485     
C -0.446652   2.21734  -3.45824   0.554591   0.250635   0.354643   
C -2.12949   -0.895439  0.730239  0.771248  -1.54418    0.690496   
C -2.52395   -1.95955   1.49058  -1.2273    -0.0820454  0.875861   
H -2.34058   -2.77534   4.71994  -0.747903   0.77122    0.530997   
H -0.868981  -3.60678   4.64028   1.69198   -0.0530352  0.64973    
H -2.31421   -4.54257   4.94438  -0.0124869  0.238522  -0.422675   
H -2.44272   -5.94058   2.76306   0.186722   0.657483   0.294548   
H -3.75358   -4.69172   2.68709  -0.753305  -0.877209   0.000209434
H -2.70987   -4.97534   1.32613   0.348131   0.297259  -0.0392882  
H  0.533401  -3.1489    2.2803   -0.250957  -0.003336   0.494871   
H  1.20121   -1.14104   1.21447   0.507496  -0.0217774 -0.18805    
H -0.784871   1.54216   0.477327 -0.0591363  0.722863   0.221033   
H -1.61867    0.313634 -2.14628   0.209745  -0.744936  -0.258136   
H -1.41462    3.62451  -0.524     0.0154603 -0.13046   -0.392081   
H -0.915673   5.67653  -1.82158   0.0473674 -0.427989  -0.129019   
H  0.398522   3.27243  -5.10804   0.219774   0.134436  -0.524984   
H -0.206534   1.24949  -3.85243  -0.197548  -0.263167  -0.256922   
H -2.85643   -0.298677  0.242815 -0.673286   0.181804  -0.225673   
H -3.5945    -2.0803    1.69566   0.395157  -0.284235  -0.213415   
36
Energy=-232.734957584 Properties=species:S:1:pos:R:3:forces:R:3
C -6.83678  -0.552179  -0.90076    0.539319    -0.276639   1.07486  
N -6.08153  -0.211057   0.293634  -1.4064      -0.647611   0.287551 
C -6.76048  -0.202845   1.59499   -0.0468636    0.312431  -0.738187 
C -4.71606  -0.156625   0.225875   0.972246     0.273923   0.402001 
C -4.05772   0.913088  -0.388851  -1.2629       0.326224  -0.0102829
C -2.71555   0.936604  -0.542194   1.93352     -0.445816   0.215536 
C -1.91616  -0.0511947  0.0319592 -0.595857    -1.31733    1.00175  
C -0.488718 -0.266519   0.0608556  0.773562     0.457698  -0.981022 
C  0.462899  0.655117   0.0710939 -0.457181     0.685312   0.300089 
C  1.89743   0.524142  -0.0451524  0.934229    -0.52923   -1.24452  
C  2.78106   0.353796   0.996522  -0.00718748  -0.115636   1.20883  
C  4.14156   0.250482   0.782787   0.0600724    0.0957477  0.796108 
C  4.60845   0.301619  -0.502145   0.559609    -0.336333  -1.16766  
N  5.99528   0.14475   -0.775564   1.09993      0.279595  -1.08183  
O  6.68808  -0.379392   0.0831856 -0.103168     0.369758  -0.556402 
O  6.40152   0.543346  -1.88616   -0.427096    -0.712851   1.84682  
C  3.77404   0.355595  -1.61422   -1.42489      0.759268   1.03409  
C  2.4233    0.559048  -1.35868    0.273386    -0.787636   0.265474 
C -2.56148  -1.09147    0.742764  -0.296414     1.08066   -0.618834 
C -3.92394  -1.12087    0.837054  -0.458699    -1.07009   -0.0148594
H -6.18685  -0.492893  -1.74053    0.605935    -0.246179  -0.63295  
H -7.55895   0.196022  -1.02921   -1.45792      1.03033   -0.301839 
H -7.33217  -1.52849   -0.851743   0.207011    -0.0562728  0.0622025
H -6.44315  -0.901123   2.38573    0.364794     0.168291  -0.521562 
H -6.64234   0.832892   1.89857   -0.00337547   0.109792   0.816685 
H -7.82805  -0.360248   1.45981   -0.0212796   -0.127422  -0.233043 
H -4.57854   1.80596   -0.709168  -0.436129    -0.349486  -0.281865 
H -2.24887   1.70015   -1.12738    0.215836     0.447127  -0.0733929
H -0.177026 -1.29147   -0.030906   0.0162562   -0.329584   0.139082 
H  0.210395  1.69243    0.153634  -0.48311      0.568542   0.016945 
H  2.41697   0.26872    2.024     -3.22172e-05  0.112756  -0.382358 
H  4.85669   0.14866    1.60354   -0.346912     0.0154709 -0.297702 
H  4.13344   0.317453  -2.61024    0.378455    -0.0340656 -0.474073 
H  1.72701   0.549369  -2.17408   -0.16459      0.245965  -0.226075 
H -1.98598  -1.85686    1.19568    0.411637    -0.49407    0.280266 
H -4.39428  -2.01865    1.25596    0.0542071    0.53736    0.0901818
36
Energy=-231.064404678 Properties=species:S:1:pos:R:3:forces:R:3
C -6.24095  -2.85211   -0.347136  -0.246708   1.08567    0.55973  
N -5.85908  -1.48155   -0.0496408 -1.9458     0.842219   0.291572 
C -6.82019  -0.579934   0.597505   0.0855338 -1.30469    0.231561 
C -4.55664  -1.09155   -0.203276   0.879636   0.671221  -0.410548 
C -4.00227  -0.880737  -1.46969   -1.21706   -0.179108   0.0191829
C -2.69542  -0.583054  -1.64009    2.83302    0.609072   0.42811  
C -1.8717   -0.339985  -0.541531   0.989986   0.591968   4.10106  
C -0.444047 -0.0926288  0.0787992 -0.0491655 -0.925287  -4.65738  
C  0.235931  1.02062    0.3099    -0.656392   0.899072   0.0220096
C  1.66079   1.23543    0.247206   0.556033   0.472992   0.295071 
C  2.58716   0.319088   0.691116   0.353615  -1.1684     0.392267 
C  3.94331   0.57356    0.632578   0.215844  -0.622505   0.322232 
C  4.36441   1.76174    0.101028   0.234231   0.814511  -0.79703  
N  5.74746   2.0653    -0.0334783  1.99629   -0.834813  -0.578295 
O  6.21252   2.95374    0.664041  -0.265877  -0.53356   -0.680202 
O  6.39444   1.37101   -0.843857  -0.977643   1.23932    1.40647  
C  3.49982   2.68833   -0.473259  -1.3458    -0.794329   1.00963  
C  2.14165   2.44594   -0.306461   0.0925216 -0.609821  -0.417421 
C -2.44242  -0.453722   0.748893  -1.48374   -0.0787973 -1.08939  
C -3.75337  -0.808982   0.894761  -0.522447  -0.866905   1.04394  
H -5.56607  -3.50383    0.153798   0.428192  -0.82467    0.74245  
H -6.09851  -3.00695   -1.37357   -0.017793  -0.419352  -1.76297  
H -7.28033  -3.08273   -0.0873264  0.365654   0.215036   0.0604916
H -7.0517    0.392032   0.133564   0.378737  -0.571475  -0.403311 
H -7.68904  -1.23029    0.629217  -0.603521   0.590157   0.0805975
H -6.55993  -0.369473   1.63226    0.267765   0.105459   0.285554 
H -4.60219  -0.875239  -2.37032   -0.219264  -0.4895     0.177247 
H -2.2681   -0.553863  -2.61977    0.131954   0.220741  -0.47399  
H  0.12552  -0.978498  -0.137833   0.482906  -0.44373    0.147288 
H -0.279283  1.93446    0.524465  -0.559509   0.476383  -0.342693 
H  2.26527  -0.651322   1.07867    0.010634   0.419628  -0.0442593
H  4.68781  -0.131348   1.01238   -0.384411   0.214865  -0.145892 
H  3.83373   3.572     -0.953154   0.307707   0.463236  -0.215033 
H  1.43028   3.09455   -0.778723  -0.190652   0.331301   0.0987206
H -1.8478   -0.272271   1.60659    0.189029   0.0835874  0.698608 
H -4.11757  -1.04037    1.90299   -0.113509   0.32049   -0.395368 
36
Energy=-230.392885635 Properties=species:S:1:pos:R:3:forces:R:3
C -5.87246     0.82004   -3.32206   0.384704   1.08655    0.740104  
N -4.84497     1.70833   -2.80404  -0.223049   0.954618   0.174173  
C -5.09773     3.15067   -2.6932   -0.882942  -0.789863  -0.413237  
C -3.73197     1.17461   -2.21376   1.02041   -0.113154   0.392387  
C -2.71472     0.586186  -2.97175  -0.775627   0.601066  -0.659934  
C -1.65416    -0.0236264 -2.39831   1.90151   -1.25196    1.88029   
C -1.46369     0.0286967 -1.01795  -0.995437   0.978643   4.97932   
C -0.828241   -0.529582   0.371724  2.11252   -2.29808   -4.83797   
C -0.0137893  -0.0701253  1.31016   0.502863   2.23672    0.358887  
C  1.08574    -0.643004   2.05885  -1.16477   -2.76267   -0.111944  
C  2.25329    -0.0119251  2.4242    0.321705   1.34072   -0.00456658
C  3.29229    -0.699241   3.02035   0.441886   0.532756  -0.294931  
C  3.1378     -2.03631    3.26537  -0.244921  -1.07837    0.773114  
N  4.1454     -2.78212    3.93735   2.00967   -0.222502  -0.208968  
O  3.8274     -3.4409     4.91563   0.281121   0.31075   -0.69169   
O  5.29456    -2.71484    3.45544  -1.66986   -0.10649    0.966177  
C  1.94916    -2.72103    3.03268  -0.68634    1.28846   -1.05879   
C  0.964528   -2.02428    2.34259   0.453861  -0.0308313  0.946085  
C -2.43559     0.706161  -0.243151 -0.600938   0.804602  -1.71671   
C -3.52696     1.26794   -0.842616 -1.3345     0.0817896  0.582743  
H -5.6063     -0.181616  -3.08334   0.0871589 -0.755389   0.483907  
H -5.84656     0.894527  -4.36686  -0.359037   0.123712  -1.86029   
H -6.88206     1.0566    -2.96745   0.214505   0.0298011  0.19506   
H -4.28949     3.83738   -2.39533   0.037256  -1.00372   -0.318587  
H -5.45532     3.35802   -3.6972    0.0465035  0.832078  -0.238216  
H -5.93173     3.35364   -2.02537  -0.272304   0.0339968  0.376027  
H -2.6874      0.649494  -4.05171  -0.528386  -0.161958   0.0160479 
H -0.958437   -0.57651   -2.9929    0.424345  -0.0809513 -0.328834  
H -0.753321   -1.57376    0.126393  0.191498  -0.923237   0.44649   
H -0.0398277   0.962975   1.59055  -0.166566   1.07315   -0.54041   
H  2.37254     1.06433    2.27265  -0.119852  -0.337096  -0.0545047 
H  4.23729    -0.217049   3.28471  -0.448876  -0.107564  -0.137727  
H  1.80585    -3.73779    3.29412   0.0945521 -0.57417    0.235676  
H  0.00728198 -2.48208    2.18809  -0.108435  -0.22928   -0.262814  
H -2.3217      0.769566   0.808113 -0.24096    0.335988   0.589487  
H -4.33322     1.64396   -0.201304  0.296728   0.181896  -0.395846  
36
Energy=-232.379108433 Properties=species:S:1:pos:R:3:forces:R:3
C -3.79944  -4.73568  -1.96691  -0.436975   1.19338   -0.0851221 
N -4.29297  -3.5894   -1.22084  -0.839471   0.362662  -0.285552  
C -5.64859  -3.58452  -0.658189  0.976463  -1.17736    0.0331139 
C -3.41237  -2.58878  -0.911991  0.210521   1.26806    0.103002  
C -2.95835  -1.69049  -1.88283  -0.805015  -0.705596  -0.514876  
C -2.02187  -0.754891 -1.61233   1.42782    1.4611     1.09573   
C -1.56638  -0.559795 -0.308921 -0.433515  -0.653466   2.15566   
C -0.646859  0.33085   0.412382  1.12466    0.27076   -1.74957   
C -0.557971  1.64684   0.288492 -0.756419   1.77882   -0.638604  
C  0.441086  2.62265   0.673584  1.53849   -1.78547    0.68684   
C  0.298808  3.98874   0.765617 -0.969866   0.900353  -0.180128  
C  1.36705   4.80941   1.07005  -0.504793   0.574633  -0.387452  
C  2.58768   4.23674   1.30192   1.19008   -0.452881   0.816197  
N  3.71078   5.02115   1.68461   0.4528     1.75671   -0.551155  
O  4.52983   4.53385   2.4487   -0.363107   0.429258  -0.48806   
O  3.78039   6.1624    1.18456   0.0622462 -1.56371    0.941204  
C  2.78818   2.86049   1.3419   -1.62298   -0.480033  -0.908904  
C  1.71889   2.07242   0.933516  0.304319   0.61168    0.972637  
C -2.08947  -1.39775   0.705015 -0.32976   -0.0738658 -1.30853   
C -2.99555  -2.37212   0.395713  0.0522549 -1.06469    0.634456  
H -4.50556  -4.9398   -2.73559  -0.412781  -0.249682  -1.131     
H -3.8183   -5.55851  -1.31851   0.290335  -1.5502     1.03675   
H -2.78965  -4.62146  -2.37713  -0.412005   0.39009    0.225136  
H -6.43747  -3.01213  -1.17161   0.610138  -0.144791  -0.358394  
H -5.85582  -4.65032  -0.659905 -0.8787    -0.117226   0.0408264 
H -5.67354  -3.27154   0.383049  0.303725   0.215807   0.0980322 
H -3.3818   -1.65116  -2.87792   0.0619618 -0.609216  -0.0382386 
H -1.59827  -0.166994 -2.39858   0.0304495  0.418359  -0.310147  
H  0.151301 -0.167187  0.932959 -0.0543494 -0.358168   0.344986  
H -1.32077   2.19443  -0.22617  -0.848323  -0.162693  -0.466338  
H -0.680127  4.45487   0.624503  0.262763  -0.244554  -0.0204216 
H  1.27486   5.89801   1.11322  -0.0363347 -0.465298  -0.00350274
H  3.71627   2.41768   1.59732   0.601112  -0.0578297  0.158445  
H  1.79702   1.0051    1.00064   0.217173  -0.17298   -0.270909  
H -1.76954  -1.27568   1.70746   0.219528   0.078198   0.658656  
H -3.25797  -3.10009   1.17283  -0.232446   0.379839  -0.30477   
36
Energy=-233.170168543 Properties=species:S:1:pos:R:3:forces:R:3
C  5.47321  -3.72567  -1.35727   -0.371844  -1.2662      0.249441 
N  4.6349   -2.83094  -2.09558    0.795245  -0.725374   -1.11663  
C  5.21691  -2.42526  -3.36722    0.043257   0.885804   -0.0117059
C  3.75327  -1.95081  -1.54895   -1.0616    -0.195117    0.280936 
C  2.62378  -2.40618  -0.846578  -0.875519   0.387168    0.301306 
C  1.66872  -1.51896  -0.350523   0.901492   0.23014    -0.248954 
C  1.78863  -0.113054 -0.496846   0.0326107 -0.615096   -0.203312 
C  0.82919   0.867487  0.0172187  1.91567   -0.376661   -0.90047  
C -0.252121  0.547708  0.714231  -0.0216864  0.909247    0.187382 
C -1.16224   1.45919   1.30312   -1.85918    0.832193    0.824176 
C -0.960538  2.8499    1.50183   -0.462979  -0.118391    0.177495 
C -1.84014   3.67548   2.20454    0.140277  -1.4984     -0.882888 
C -3.02972   3.11699   2.64091   -0.0752427 -1.79881    -0.796706 
N -3.9644    3.85565   3.35966   -0.920322  -0.0826977   0.155227 
O -3.58423   4.91992   3.79443   -0.178028   0.669952    0.39966  
O -5.09211   3.39259   3.50814    0.484193   0.375039    0.0553682
C -3.34539   1.76906   2.31978   -0.0694004  0.00389448  0.304283 
C -2.43204   0.926273  1.72453    0.710759   1.55691     0.232317 
C  2.93701   0.292083 -1.20918   -0.516047   0.433237    0.443706 
C  3.83909  -0.582968 -1.77167   -0.159027   0.890052    1.10973  
H  6.51294  -3.3671   -1.42808   -0.180265  -0.435412    0.166702 
H  5.35572  -4.77452  -1.76309    0.47273    0.892882    0.0963895
H  5.18729  -3.83025  -0.302607  -0.0297783  0.43684    -0.215892 
H  5.27282  -1.33149  -3.29563    0.322477  -0.330075   -0.826809 
H  6.22617  -2.79467  -3.55343   -0.166538  -0.209024    0.274431 
H  4.5952   -2.68668  -4.23587   -0.0247225 -0.0935146   0.390533 
H  2.35766  -3.45836  -0.725168   0.682445   0.264693   -0.0432799
H  0.886207 -1.98097   0.209726  -0.538598   0.119071    0.112914 
H  1.09441   1.89942  -0.204139  -0.162533  -0.17785     0.0767739
H -0.480157 -0.45165   0.904927  -0.274228  -1.42447     0.0989077
H -0.10796   3.34493   1.09271    0.549604  -0.0960217  -0.131136 
H -1.68474   4.71854   2.2878     0.288735   0.62584     0.262528 
H -4.33756   1.38838   2.58971    0.480553   0.257383    0.0114187
H -2.68289  -0.104261  1.60044    0.0546547 -0.3007     -0.223183 
H  3.1389    1.36058  -1.23107   -0.0200472 -0.151983   -0.29508  
H  4.74194  -0.138038 -2.14205    0.0928767  0.125457   -0.315586 
36
Energy=-231.630198129 Properties=species:S:1:pos:R:3:forces:R:3
C -4.27762  -1.61245   -2.00706  -0.47543    0.636474    1.57359  
N -2.96071  -1.1763    -2.36039  -0.818807  -0.780886   -1.92237  
C -2.51596  -1.75252   -3.62238   0.45482    0.719663   -0.224764 
C -1.96361  -0.844266  -1.49653   0.22144    1.00627     0.865553 
C -2.08576   0.272748  -0.651674  0.655835   0.258273    0.343484 
C -1.04074   0.673428   0.180666  0.977815  -0.695072    0.289984 
C  0.189551 -0.0295514  0.248231  1.34804   -1.48923    -2.31042  
C  1.60517   0.0677709  0.847075 -3.28958    2.0248      1.84829  
C  2.83095   0.309239   0.403831 -2.19292    0.68676    -0.0490173
C  3.90919   0.885285   1.13521   2.82481   -0.63329     2.09777  
C  4.00889   2.1047     1.85445  -0.181587  -0.867499   -0.424605 
C  5.16625   2.53726    2.50444  -0.214213  -1.54354    -0.571597 
C  6.24541   1.67003    2.53223  -1.45776   -1.38075    -1.35162  
N  7.4466    2.01892    3.14157   1.81217    0.800505    0.342504 
O  7.56745   1.69341    4.30159   0.289439   0.00988444  0.239208 
O  8.29075   2.62157    2.48397  -0.794457  -0.513009    0.53284  
C  6.13221   0.371543   1.96587   0.696968   0.428781    0.0793169
C  5.03179  -0.0117637  1.23036  -0.217819   1.86596     0.533887 
C  0.262171 -1.14019   -0.618684 -0.315499   0.0706187   0.0197892
C -0.734747 -1.49067   -1.50139   0.14751   -0.755688    0.90717  
H -4.96541  -1.43381   -2.84946   0.1918     0.0307377   0.506499 
H -4.60429  -1.07289   -1.06858   0.104565  -0.227444   -1.09416  
H -4.31445  -2.67003   -1.71521   0.0552341 -0.195169   -0.286657 
H -1.71441  -1.07137   -3.93562  -0.0240516 -0.285234   -0.370409 
H -2.09658  -2.75873   -3.58494  -0.173357  -0.212688    0.211243 
H -3.3027   -1.74215   -4.39074   0.094414   0.0994126   0.455959 
H -2.93893   0.954459  -0.652501  0.0233116 -0.685961   -0.100759 
H -1.27279   1.50212    0.812397  0.35489    0.497637    0.316262 
H  1.34146   0.145917   1.89996   1.01226    0.295555    0.533687 
H  3.05161   0.220743  -0.611334  0.137855  -0.218434   -1.68279  
H  3.16919   2.75696    1.94825  -0.542138   0.130464   -0.293109 
H  5.18914   3.42706    3.07608  -0.0179545  0.736573    0.100549 
H  6.96719  -0.327235   2.0951   -0.295194   0.384168   -0.0911769
H  5.0423   -0.959761   0.738913 -0.224273  -0.277532   -0.0844683
H  1.13121  -1.78429   -0.505478 -0.126498   0.130726   -0.40437  
H -0.612075 -2.44286   -1.97948  -0.0416466 -0.051838   -0.535298 
36
Energy=-232.718923737 Properties=species:S:1:pos:R:3:forces:R:3
C  3.42181   -1.62203    5.09595  -1.06955   -0.007586   0.694866 
N  3.48777   -2.1775     3.77852   1.31094   -1.00554   -0.512321 
C  4.71024   -2.91865    3.49263   0.265855  -0.176779   1.36422  
C  2.92313   -1.643      2.66219  -1.48729    0.180946  -0.512346 
C  1.52582   -1.55842    2.53252  -0.534947   0.0206303 -0.745195 
C  0.930684  -1.08823    1.362     0.929273   0.326321   0.0583068
C  1.68954   -0.643392   0.249074 -0.158834  -0.145678   1.21128  
C  1.14186    0.0169762 -0.947906  0.723394  -1.01581    0.249604 
C  0.0280917  0.733167  -1.0105    1.67856    0.615344   0.402399 
C -0.470165   1.51495   -2.10093  -1.49092   -0.114243  -2.99025  
C -0.0748097  2.74514   -2.68793  -0.235317  -0.720866   0.340971 
C -0.731987   3.34582   -3.76328   0.0749129 -1.56585    0.609142 
C -1.76752    2.64105   -4.35353   0.0784668 -1.808      1.13823  
N -2.49152    3.16146   -5.42164  -0.873386  -0.103743  -0.74064  
O -1.99738    4.10982   -5.98966  -0.14917    0.489576  -0.497791 
O -3.56388    2.64027   -5.71596   0.662055   0.401766   0.0754057
C -2.08894    1.33261   -3.90151  -0.508073   0.327417  -0.0884338
C -1.51577    0.787679  -2.77308   0.527596   1.76855   -0.412134 
C  3.08479   -0.749834   0.428714 -0.684814   0.30406   -0.790052 
C  3.67485   -1.2898     1.54948  -0.0692705  1.04795   -0.316745 
H  4.39052   -1.78004    5.59721  -0.630125   0.137894   0.0247133
H  2.56616   -2.09549    5.66364   0.930121   0.114256  -0.21058  
H  3.16903   -0.553831   5.10432   0.294942  -0.043855  -0.2328   
H  4.85579   -3.46006    4.43617   0.483496  -0.259306  -0.311876 
H  4.65027   -3.65943    2.69426  -0.46956    0.325096  -0.0354584
H  5.59634   -2.29382    3.30868  -0.108242   0.0231689  0.0680909
H  0.815393  -1.93619    3.27092   0.658326   0.272938   0.141388 
H -0.133912  -1.02126    1.40447  -0.46895    0.0145752 -0.451199 
H  1.73303   -0.217459  -1.83095  -0.111801   0.44798   -0.0387919
H -0.517688   0.936092  -0.145612 -0.77902   -0.0126774  1.54039  
H  0.782291   3.27267   -2.33238   0.348411   0.0631731  0.528375 
H -0.377928   4.23699   -4.20994   0.106167   0.731383  -0.0605206
H -2.84305    0.761165  -4.45555   0.272051   0.387967   0.224875 
H -1.86848   -0.155339  -2.41722   0.149645  -0.314667   0.167142 
H  3.706     -0.299361  -0.342059  0.0488708 -0.314221   0.0581011
H  4.73734   -1.16036    1.61765   0.286186  -0.392167   0.0496452
36
Energy=-231.59423524 Properties=species:S:1:pos:R:3:forces:R:3
C  0.922446  -1.48972    5.79224   0.995249   -0.0088463  0.133595  
N  0.494518  -1.91817    4.49483  -0.575383   -1.51208   -0.347852  
C  0.583005  -3.35048    4.23759   0.0324895  -0.213036   1.47396   
C  0.571689  -1.17332    3.35908  -0.71799     1.28054   -0.359859  
C -0.165045   0.0167922  3.2276   -0.166586    0.397202  -0.916754  
C -0.159755   0.748582   2.04023   0.729775   -0.0161012 -0.879784  
C  0.603548   0.358136   0.910057  2.55551    -2.57069   -1.22762   
C  1.0612     0.777671  -0.52054  -3.46775     2.89602    2.88061   
C  1.76006    0.379635  -1.57433   0.174525    0.18676    1.15716   
C  1.95091    1.00829   -2.84018  -0.74144     0.852462  -2.24026   
C  1.96285    2.40448   -3.09468  -0.15141    -0.54236   -0.204691  
C  1.85536    2.96874   -4.36713   0.630104   -1.52753    0.399263  
C  1.84166    2.10547   -5.44972   0.0889674  -1.80435    1.56768   
N  1.72127    2.57225   -6.7549   -0.779752    0.444831  -1.67594   
O  2.70806    3.09181   -7.22661   0.0843679   0.246359  -0.329644  
O  0.648163   2.43356   -7.33578   0.907866    0.0336751  0.493517  
C  1.99372    0.706793  -5.24913  -0.353459    0.372894  -0.495688  
C  1.98823    0.143838  -3.9914    0.12916     1.73032    0.578207  
C  1.32284   -0.841749   1.09233  -0.0905462  -0.230287   0.678697  
C  1.25591   -1.61046    2.23271   0.954628    0.405897  -0.321497  
H  0.798249  -0.397763   5.87481   0.232353   -0.531905   0.00426573
H  1.99942   -1.8073     5.92585  -0.53402     0.673313   0.00444896
H  0.40832   -1.98618    6.62543  -0.366557    0.117101  -0.407374  
H  0.171962  -3.75898    5.16966   0.135049   -0.529355  -0.20003   
H -0.0226275 -3.73365    3.41531   0.00931899  0.5962    -0.0170955 
H  1.60644   -3.73247    4.11073  -0.0362954   0.128621   0.0862858 
H -0.857836   0.397959   3.98085   0.592668   -0.334849   0.0661511 
H -0.714409   1.65981    2.0811   -0.30317     0.455002  -0.423017  
H  0.455258   1.68151   -0.532086  0.299093    0.725107  -1.42245   
H  2.33446   -0.489305  -1.52857   0.65325    -1.63447    0.193876  
H  2.07714    3.10659   -2.29887  -0.152476    0.033124   0.609213  
H  1.92132    4.01265   -4.52509  -0.220681    0.711691   0.0146187 
H  2.08279    0.0612042 -6.13087  -0.171644    0.321005   0.368501  
H  2.00002   -0.920076  -3.90044   0.102199   -0.287544   0.205388  
H  2.02288   -1.10885    0.303975 -0.321378   -0.340922   0.417109  
H  1.97369   -2.40496    2.29473  -0.156035   -0.523803   0.137005  
36
Energy=-232.960436089 Properties=species:S:1:pos:R:3:forces:R:3
C  5.95382   -1.92928   2.8242     0.504855   0.393425     0.752138 
N  4.54111   -2.15008   2.88675   -0.831831  -0.808338     0.765771 
C  4.13663   -3.42712   3.46209    1.38842   -0.0983193    0.620633 
C  3.63438   -1.66272   1.99735   -0.511254   1.40537     -0.296779 
C  3.40337   -0.280156  1.88978   -0.706048   0.523226    -0.413902 
C  2.42049    0.22965   1.04159    0.175553  -0.869096    -0.116908 
C  1.61809   -0.603659  0.220546   0.139993  -0.195721     1.07049  
C  0.527266  -0.154364 -0.651846   1.47775   -0.784485     0.0339906
C  0.0143303  1.06754  -0.617769   0.979977  -0.541604    -1.05973  
C -0.815747   1.67165  -1.60394   -2.91146    0.730259    -1.02189  
C -0.642444   1.81511  -3.00524   -0.208151  -0.12504      0.622945 
C -1.54848    2.4683   -3.8428     0.0150575 -0.578714     1.56847  
C -2.73504    2.90846  -3.28086    0.583618  -0.674129     1.46158  
N -3.69052    3.58305  -4.03444   -0.237086   0.511028    -0.949724 
O -4.83198    3.50051  -3.63887   -0.718044   0.305706    -0.171283 
O -3.33004    4.20311  -5.03134   -0.21574   -0.415698     0.563385 
C -3.02098    2.63906  -1.91509   -0.18958    0.429852    -0.143108 
C -2.08272    2.09449  -1.06544    0.649919   0.376858    -1.72315  
C  1.88768   -1.98075   0.366348  -0.411257   0.492059    -0.603777 
C  2.79916   -2.49326   1.26211    0.0774778  0.0491334   -1.20768  
H  6.41388   -2.77766   2.29203    0.302579   0.268627     0.255223 
H  6.3624    -1.81153   3.87195   -0.274409  -0.499941    -0.880463 
H  6.23646   -0.987381  2.3364    -0.468982  -0.316214    -0.18438  
H  4.8308    -3.508     4.30834   -0.230703  -0.524586     0.0925249
H  3.12312   -3.4774    3.86212    0.0542105  0.504626    -0.328068 
H  4.28467   -4.29655   2.80512    0.0964611  0.13756      0.0146861
H  3.88583    0.474692  2.51435    0.306704  -0.618411    -0.220842 
H  2.3768     1.29576   1.00751   -0.413501   0.41831     -0.148551 
H  0.227089  -0.890687 -1.39477   -0.095317   0.240086     0.0920256
H  0.320527   1.74788   0.110562   0.392907   0.808084     1.29168  
H  0.207899   1.39941  -3.49863    0.598576  -0.190913     0.132894 
H -1.41327    2.51026  -4.89114    0.286341   0.242698    -0.638343 
H -4.01057    2.90868  -1.52754    0.457851  -0.000202294 -0.263184 
H -2.31289    2.00968  -0.0261322  0.0769922 -0.2218       0.293324 
H  1.39178   -2.64628  -0.336557  -0.0795948 -0.0684013    0.343002 
H  3.01483   -3.53807   1.15202   -0.0622767 -0.30529      0.396989 
36
Energy=-231.697159942 Properties=species:S:1:pos:R:3:forces:R:3
C  4.10326   4.86532  -1.25781    0.414893  -1.01373    -1.02511   
N  2.75417   4.60787  -0.854204  -0.936354   1.34385     0.329266  
C  2.16641   5.64487  -0.015954   1.25348    0.573301    0.661981  
C  2.1881    3.38416  -0.673088  -0.421095  -1.1032     -1.03708   
C  2.00935   2.5065   -1.75668   -0.728496  -0.597731   -0.0689809 
C  1.35793   1.28289  -1.60235    0.243199  -0.00756484  0.959219  
C  0.86382   0.83748  -0.349423   1.81128    0.21757    -0.00459288
C  0.418032 -0.531058  0.0614963 -1.36814    0.855258   -0.875911  
C  1.03525  -1.70417   0.0488541  2.44259   -0.975809   -0.110572  
C  0.782635 -3.10438   0.393401  -4.19187    0.135289    0.798307  
C  1.40545  -4.37649   0.303504  -0.075104   1.05104    -0.134295  
C  0.737442 -5.58911   0.483451  -0.353096   1.69288     0.711576  
C -0.589443 -5.53546   0.875793   0.345456   1.93334     0.313199  
N -1.33835  -6.6923    1.06749   -0.19801   -1.38207     0.630846  
O -2.43483  -6.70667   0.55394   -0.441206  -0.231049    0.028827  
O -0.856931 -7.60463   1.7339    -0.235123   0.521751   -0.561865  
C -1.20621  -4.28209   1.13721   -0.523922  -0.46733    -0.201205  
C -0.581917 -3.08686   0.85349    0.571022  -2.41765     0.0211544 
C  1.06661   1.75375   0.703977  -0.410546  -0.842016   -0.168303  
C  1.63502   2.99712   0.54028    0.374798  -1.03535     0.401179  
H  4.19831   5.91537  -1.57872    0.0247595 -0.583423   -0.0799311 
H  4.38787   4.14156  -2.07863   -0.402523   0.945606    0.500605  
H  4.83473   4.65056  -0.467966  -0.033084   0.232461    0.28124   
H  3.05551   6.15846   0.371723  -0.434201   0.446473    0.468337  
H  1.5672    6.383    -0.550631  -0.0172281 -0.221925   -0.378078  
H  1.57412   5.28135   0.836377   0.254649   0.172545   -0.571898  
H  2.26468   2.74608  -2.79111    0.316758   0.224793    0.592781  
H  1.3313    0.682845 -2.4849    -0.34315   -0.537262   -0.177007  
H -0.64615  -0.435914  0.268097  -0.0674575 -0.330793    0.335175  
H  2.05571  -1.76096  -0.157372   2.08364    1.17254    -0.915607  
H  2.45085  -4.46318   0.10613    0.512445   0.280708   -0.344924  
H  1.24443  -6.5173    0.461658   0.356688  -0.555575   -0.2996    
H -2.2239   -4.27786   1.54522    0.385831  -0.142835   -0.275706  
H -1.12841  -2.17691   0.97037    0.0278958  0.0896049   0.142581  
H  0.824391  1.4005    1.70371   -0.110774   0.266887   -0.0981296 
H  1.87128   3.51801   1.44755   -0.128002   0.289402    0.152523  
36
Energy=-232.451200551 Properties=species:S:1:pos:R:3:forces:R:3
C  7.01609   0.735925  -1.26166   -0.670995  -0.866868  -1.38145   
N  5.97479   1.09071   -0.345363   1.75832    0.883779   0.842519  
C  6.49283   1.50668    0.950406  -0.555215  -0.345556   0.680855  
C  4.70621   0.599435  -0.339115  -1.01783    0.270462  -0.690467  
C  3.83265   0.848888  -1.412     -0.666262  -0.124113   0.0104585 
C  2.50526   0.421495  -1.38422   -0.106626  -0.571801   0.882646  
C  1.96458  -0.3092    -0.295134   0.697222   1.33616    0.864766  
C  0.568423 -0.700447   0.0903302  0.819318  -0.76406   -1.8663    
C -0.483215  0.0811093  0.291693   0.51819   -0.3396     0.606951  
C -1.86818  -0.232595   0.452007  -2.23327   -1.03466   -0.679107  
C -2.41522  -1.34955    1.13567   -0.164786   0.265448  -0.439287  
C -3.73486  -1.78313    0.995526   0.911587   1.4862    -0.0569269 
C -4.5828   -1.00916    0.221312   1.2732     1.16342   -0.103369  
N -5.91029  -1.37067    0.0139789 -0.809995  -0.631573   0.376345  
O -6.52658  -0.693267  -0.778187  -0.782612  -0.0327588 -0.291732  
O -6.36765  -2.32728    0.633596   0.211982   0.528999  -0.423129  
C -4.11817   0.207325  -0.34785   -0.250517  -0.234762  -0.20221   
C -2.79133   0.576306  -0.301295   0.0163333 -1.3516     1.1108    
C  2.87995  -0.531916   0.755018  -0.46984   -0.368482  -0.318118  
C  4.16636  -0.0411752  0.7682    -0.519633  -1.30828   -0.332158  
H  7.42967   1.64411   -1.72939   -0.0433117 -0.422836  -0.0582698 
H  6.5929    0.0180386 -2.02595    0.350239   1.01425    0.372151  
H  7.82378   0.158236  -0.793754  -0.0294222  0.250963   0.207539  
H  5.90333   0.924712   1.67039    0.602358   0.675712   0.378998  
H  7.54494   1.2791     1.12655   -0.0452257 -0.0402871 -0.350498  
H  6.33872   2.57585    1.15665   -0.0233316 -0.172169  -0.294373  
H  4.08278   1.46431   -2.2788     0.44811   -0.444478   0.365501  
H  1.95785   0.623714  -2.27815   -0.658626   0.0722887 -0.136025  
H  0.475162 -1.77467   -0.0565605 -0.436512  -0.0314902  0.327866  
H -0.358723  1.1065     0.433674   0.654024   1.69868   -0.271344  
H -1.82638  -1.91416    1.82401    0.617012  -0.15518    0.0735006 
H -4.12382  -2.58794    1.56124   -0.141498  -0.708884   0.176376  
H -4.84035   0.847934  -0.867729   0.313066  -0.422145   0.170215  
H -2.47708   1.4466    -0.834354   0.261614   0.272212  -0.00597275
H  2.55054  -1.19875    1.54857    0.0813803  0.35501    0.124535  
H  4.79555  -0.420707   1.54946    0.0915515  0.0979845  0.328716  
36
Energy=-231.041655364 Properties=species:S:1:pos:R:3:forces:R:3
C -2.25783   -4.56399  -1.79409   0.661928   -0.708103   0.456689 
N -1.65634   -3.34804  -2.25201   0.0115405   0.408404  -1.77251  
C -1.08638   -3.38333  -3.59331  -0.573456   -1.46788   -0.227519 
C -1.0711    -2.41292  -1.45592  -0.656583    0.900344   0.992459 
C -1.82614   -1.70087  -0.507586  0.366572    0.882491   0.404962 
C -1.25863   -0.683194  0.259003  1.09634     0.216733   0.277117 
C  0.109509  -0.323837  0.15217   3.31698    -0.928056  -1.79774  
C  1.23935    0.572367  0.745645 -4.58104     0.869326   1.83861  
C  2.49935    0.946945  0.574097  1.40561    -1.27393   -0.834566 
C  3.45733    1.93351   1.07005  -2.31702     2.32734    2.32563  
C  4.78946    1.93336   1.55961  -0.613374   -0.167374  -0.326409 
C  5.33878    2.95745   2.33329  -1.2883     -0.170383  -1.39873  
C  4.56366    4.08552   2.54327  -1.69822    -0.330141  -1.12027  
N  5.01793    5.15303   3.31132  -0.312656    0.87977    0.410526 
O  6.18939    5.13039   3.61689   0.563341    0.358731   0.423414 
O  4.22108    6.03263   3.62684   0.575038   -0.38593   -0.103711 
C  3.28513    4.19665   1.9328    0.0109302   0.319563   0.315632 
C  2.70062    3.14345   1.2635    1.88205     0.241464   0.787887 
C  0.822238  -1.066    -0.812988 -0.449446   -0.541388  -0.298986 
C  0.247549  -2.01416  -1.62943   0.81045    -0.229433   0.714468 
H -2.79611   -4.37425  -0.85129   0.36284    -0.238988  -0.3697   
H -1.43726   -5.33186  -1.66905  -0.64747     0.382041   0.417917 
H -2.93406   -5.03404  -2.51988  -0.0733777   0.587456   0.0617021
H -1.67672   -4.18454  -4.05606   0.373676    0.152438  -0.502635 
H -1.22495   -2.48364  -4.19423  -0.096906    0.183574   0.514524 
H -0.0234242 -3.66141  -3.64047  -0.245183   -0.0740523  0.0632374
H -2.90394   -1.8114   -0.37059   0.483945   -0.449473  -0.164148 
H -1.91832   -0.253956  0.980264 -0.0727443   0.580711   0.369919 
H  0.588426   1.04044   1.48146   0.885389    0.988252   0.907655 
H  3.09786    0.474345 -0.136895  0.537654   -1.69232   -1.68996  
H  5.45714    1.13171   1.33401   0.00916805 -0.681397  -0.0605177
H  6.35216    2.94922   2.63664   0.566647   -0.223272   0.399015 
H  2.74096    5.14321   2.03319   0.302428   -0.416818   0.131988 
H  1.69657    3.24526   0.91445  -0.16819    -0.101098  -0.231853 
H  1.89941   -0.917516 -0.836608 -0.3914     -0.166526  -0.422765 
H  0.935024  -2.60817  -2.19936  -0.0371559  -0.0320775 -0.491333 
36
Energy=-232.25815355 Properties=species:S:1:pos:R:3:forces:R:3
C  6.95271   0.402191  0.230892   0.569306 -0.188997   -0.706404  
N  6.00588  -0.2866    1.05468    1.12288  -1.13737     0.112122  
C  6.51604  -1.50928   1.66216    0.46789   0.316373    0.953158  
C  4.65982  -0.284605  0.857662  -0.864135  0.893107    0.273048  
C  3.9179    0.904251  0.969893  -0.871562  0.162681    0.249173  
C  2.52821   0.908831  0.850931   0.368963 -0.764679   -0.49027   
C  1.78425  -0.269129  0.583926   0.839472  0.781797   -0.384857  
C  0.348136 -0.330697  0.244577   0.459491 -0.539963    1.27227   
C -0.356216  0.557991 -0.442038   0.376618  0.640726   -2.27186   
C -1.69922   0.612818 -0.9976    -2.2535   -1.71855     2.28361   
C -2.35871   0.942979 -2.21016    0.650105 -0.00926422  0.697311  
C -3.74607   0.994376 -2.35733    1.06678  -0.599406    1.24198   
C -4.51809   0.596358 -1.2789     1.51202  -0.795974    1.14867   
N -5.90839   0.623211 -1.32592   -1.08716  -0.65795     0.252564  
O -6.40547   1.56739  -1.89833   -0.468652  0.237315   -0.293206  
O -6.53289  -0.290079 -0.792895   0.310534  0.6151     -0.237066  
C -3.8968    0.101332 -0.100507  -0.545925  0.124302    0.114143  
C -2.53232   0.155038  0.0842364 -1.41025   0.462082   -1.67565   
C  2.57401  -1.43367   0.481736  -0.97897   0.200319   -0.0256582 
C  3.93636  -1.45637   0.680041  -0.798709 -0.0459228  -0.953305  
H  6.41551   0.882447 -0.603007   0.448266 -0.132969    0.191507  
H  7.71763  -0.347906 -0.130828  -0.825987  0.724675   -0.193649  
H  7.56126   1.14758   0.759167  -0.394805  0.095437    0.186128  
H  6.41293  -1.29238   2.73309    0.270105 -0.528816    0.170755  
H  5.97278  -2.43325   1.45994    0.106409  0.26544    -0.157193  
H  7.57899  -1.68675   1.44293   -0.376914  0.199109    0.00462163
H  4.34251   1.87025   1.2513     0.341164 -0.527183   -0.366347  
H  2.08424   1.87833   0.901952  -0.605059  0.205123    0.126115  
H -0.112818 -1.18875   0.729854  -0.180972 -0.127118   -0.504262  
H  0.115988  1.37183  -0.891218   1.75208   1.30653    -0.42274   
H -1.80361   1.15525  -3.09681    0.567425  0.185684   -0.224521  
H -4.20414   1.19237  -3.29007   -0.196848  0.395781   -0.57344   
H -4.53529  -0.302112  0.694318   0.14195   0.296736   -0.39089   
H -2.12614  -0.132955  1.02891    0.192283 -0.0919743   0.110459  
H  2.06402  -2.33444   0.147888   0.16113  -0.0102197   0.268133  
H  4.42473  -2.37351   0.414285   0.134577 -0.231962    0.215548  
36
Energy=-232.086303807 Properties=species:S:1:pos:R:3:forces:R:3
C -3.40327   3.27387   -1.53657  -0.434146   0.838928   0.906074 
N -2.0531    3.14973   -1.99489  -0.737523  -0.278778  -1.35576  
C -1.93933   3.15439   -3.44791   0.121944   1.02107   -0.323855 
C -1.06712   2.45718   -1.3633    0.852868   0.20317    1.06738  
C -0.584525  2.87351   -0.110225  0.885151  -0.0872024  0.167728 
C  0.480221  2.22245    0.512526  0.240253  -0.963777  -0.390383 
C  1.11974   1.09274   -0.059443 -1.89559   -1.88317   -0.640349 
C  2.04072  -0.0322836  0.426519  0.468818   3.73441    0.530643 
C  1.97057  -1.30416    0.793578 -0.0107134  1.34647   -0.900403 
C  3.04866  -2.08894    1.27264   1.58369   -1.69962    1.34247  
C  4.43368  -1.8993     1.0277   -0.395377  -0.277421   0.292818 
C  5.43179  -2.77392    1.46117  -1.5854     0.17981    0.357749 
C  5.04784  -3.83235    2.26724  -2.00541    0.78519    0.296438 
N  5.96888  -4.76229    2.7392    0.732215  -0.720052   1.17538  
O  6.64928  -5.31231    1.9021    0.426506  -0.194431  -0.0882697
O  6.03151  -4.96717    3.94847  -0.131029   0.0267963 -0.81487  
C  3.69226  -3.96551    2.67265   0.401184  -0.360769   0.0318111
C  2.69327  -3.16912    2.15633   1.45528    0.58794   -0.885235 
C  0.600023  0.716296  -1.31583   0.105233  -0.055666   0.388914 
C -0.395303  1.40537   -1.97184   0.069768  -0.908946   0.468086 
H -4.07417   2.85892   -2.30619  -0.0594032  0.308399   0.511043 
H -3.62927   4.35937   -1.31476  -0.0438439 -0.798335  -0.561323 
H -3.588     2.77673   -0.575454  0.23354   -0.206132  -0.264493 
H -1.29128   4.02261   -3.62338  -0.0437673 -0.0474167 -0.597485 
H -1.46557   2.29046   -3.91581  -0.218299   0.0732337  0.214267 
H -2.90031   3.32852   -3.9535    0.290261  -0.0312931  0.317691 
H -0.922975  3.77076    0.412307 -0.371639  -0.447358  -0.415573 
H  0.719947  2.59747    1.48286   0.478519  -0.0758194  0.448174 
H  2.94981   0.55562    0.53673   0.763975  -0.747798   0.39702  
H  1.08237  -1.83798    0.678612 -1.49041   -0.5941     0.0254925
H  4.78528  -1.04092    0.499618 -0.187589   0.387758  -0.423047 
H  6.45891  -2.57365    1.30643   0.631055   0.0587038 -0.391167 
H  3.43942  -4.75229    3.39322   0.195204   0.281046  -0.387831 
H  1.67855  -3.379      2.41446  -0.334687   0.152931   0.04786  
H  0.968584 -0.219703  -1.72933  -0.0334151  0.288198  -0.187746 
H -0.799339  0.917235  -2.83715   0.0427882  0.104032  -0.359241 
36
Energy=-234.037460436 Properties=species:S:1:pos:R:3:forces:R:3
C  6.21094   1.92938    1.95017    0.351033   -0.280961  -0.441552  
N  5.89062   0.641325   1.37763   -0.767791    0.321628  -0.118034  
C  6.93733  -0.307974   1.13123    0.216481   -0.232185  -0.0939733 
C  4.57897   0.386373   1.06048   -0.1564     -0.546772  -0.406358  
C  3.68317   1.39654    0.658131   0.333009   -0.165243   0.247789  
C  2.39106   1.13981    0.301514  -0.314229   -0.671433  -0.134238  
C  1.89364  -0.181572   0.254176  -0.241004    0.367705   0.231576  
C  0.532832 -0.527504  -0.0986688  0.214454    0.266571  -0.184629  
C -0.478812  0.336582  -0.326241   0.267071   -0.186374  -0.00177427
C -1.78947  -0.0336147 -0.771037  -0.39073    -0.325611  -0.0997088 
C -2.25347  -1.36675   -0.785565  -0.40657     0.486815  -0.0670231 
C -3.5099   -1.65657   -1.25618   -0.254337   -0.162285   0.00939653
C -4.34832  -0.644873  -1.73853    0.197069   -0.630694   0.0855727 
N -5.62557  -1.00006   -2.26503   -0.290675    0.359998   0.25773   
O -5.92382  -2.18333   -2.30455    0.00889534  0.37392   -0.132104  
O -6.35862  -0.0788787 -2.60617    0.172894   -0.511829  -0.0240159 
C -3.92531   0.672607  -1.69522   -0.280763    0.553978  -0.179378  
C -2.67098   0.967521  -1.2225     0.280876   -0.307875   0.0250194 
C  2.7834   -1.18853    0.63903   -0.224381   -0.424637   0.166099  
C  4.06968  -0.929561   1.04922    0.127532    0.292405  -0.162967  
H  6.88569   1.77477    2.78348    0.144862    0.0603254  0.285371  
H  5.29223   2.3838     2.29115   -0.0236497   0.155659   0.218059  
H  6.7039    2.60499    1.23511   -0.0666724  -0.110057   0.00420359
H  7.14949  -0.941266   2.00458    0.0580701   0.155953   0.0331768 
H  6.67841  -0.989779   0.30427   -0.0220179   0.383463   0.209052  
H  7.85125   0.237423   0.853133  -0.210943   -0.169312   0.107353  
H  4.01123   2.40978    0.598198   0.23387     0.435362   0.0441131 
H  1.78161   1.97378    0.0107433 -0.21714     0.0688323 -0.10038   
H  0.316924 -1.57454   -0.250616   0.243808   -0.123814   0.129086  
H -0.305502  1.38883   -0.217918   0.024476    0.331264   0.0260572 
H -1.68041  -2.1779    -0.395287   0.370486   -0.156537   0.130748  
H -3.89446  -2.67167   -1.22608    0.111422    0.157645  -0.120947  
H -4.60614   1.45485   -2.03094    0.245513   -0.213017   0.0348379 
H -2.30728   1.97586   -1.23325   -0.0531694   0.320558   0.0612578 
H  2.39741  -2.20952    0.673071   0.261203    0.235364  -0.0552859 
H  4.7001   -1.74062    1.36808    0.0574488  -0.10881    0.0158708 
36
Energy=-233.344590347 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91645   -0.506979  -0.809184  -0.135699    0.055163  -0.269545  
N  5.78132   -0.536318  -1.70374   -0.0148579  -0.405731   0.636586  
C  6.00455   -0.550243  -3.12061   -0.152712   -0.224989  -0.434052  
C  4.52297   -0.526414  -1.15378   -0.72648     0.0930084 -0.308034  
C  4.22856    0.123374   0.0610748  0.2638     -0.37529   -0.501261  
C  2.97056    0.170945   0.588158  -1.2212     -0.0559776 -0.437119  
C  1.8675    -0.382273  -0.099547   0.711566    0.0321006 -0.0767733 
C  0.464987  -0.357909   0.282459  -0.621576    0.83736    1.14841   
C -0.21522    0.710046   0.75006    1.10264    -0.187783  -1.52763   
C -1.63177    0.775107   1.01203   -1.29889    -0.50675    0.893475  
C -2.66459    1.36164    0.249119   0.668518   -0.451305   0.438206  
C -3.95874    1.34161    0.706145  -0.466454   -0.170115   0.142649  
C -4.27845    0.7528     1.93505    0.110669    0.354867  -0.709794  
N -5.63045    0.801213   2.38731   -0.312127   -0.453526   0.427849  
O -6.50945    1.01541    1.56747    0.348251    0.0455597  0.412146  
O -5.81892    0.580671   3.57817   -0.0772624   0.188796  -0.624457  
C -3.28511    0.138051   2.67796   -0.297639   -0.225678   0.657287  
C -1.99013    0.152789   2.22341   -0.118536    0.326349  -0.371266  
C  2.15286   -1.01573   -1.31242   -0.251318   -0.510108   0.114065  
C  3.42625   -1.11174   -1.82145    0.272699    0.304494   0.250337  
H  6.63598    0.0618592  0.0690787  0.395848    0.0412255  0.0789284 
H  7.73581   -0.0248984 -1.32206    0.336033    0.153074   0.0246894 
H  7.23605   -1.50658   -0.478369  -0.124942    0.0341165 -0.197544  
H  6.92372   -1.08362   -3.40244   -0.182313    0.15609    0.297285  
H  5.17651   -1.04984   -3.65025    0.379219    0.283381   0.195043  
H  6.06672    0.487011  -3.48157    0.0799699  -0.118509  -0.134895  
H  4.99962    0.627665   0.598672   0.274726    0.155246   0.290123  
H  2.84233    0.687267   1.52007   -0.245446    0.0713691  0.235287  
H -0.0776087 -1.2899     0.227967  -0.00118874 -0.149124  -0.313811  
H  0.271126   1.66421    0.795108   0.371915    0.38109   -0.0165571 
H -2.49443    1.79028   -0.713165   0.393631    0.207738  -0.31724   
H -4.76717    1.74628    0.104578   0.166733    0.0429357  0.150442  
H -3.55599   -0.356935   3.61057    0.104553    0.190096  -0.217337  
H -1.20061   -0.270242   2.81233    0.0986835  -0.251475   0.148459  
H  1.32394   -1.5074    -1.82595    0.29738     0.199967  -0.00853211
H  3.59264   -1.64153   -2.74261   -0.128193   -0.0676691 -0.0754217 
36
Energy=-233.331747044 Properties=species:S:1:pos:R:3:forces:R:3
C  6.70283  -1.02505   -0.933687 -0.222396  -0.262912     0.15753  
N  5.89296  -1.43303    0.192044 -0.724345   0.461905    -0.26435  
C  6.47867  -2.18709    1.26256   0.434452   0.118592     0.262585 
C  4.56025  -1.10176    0.179197 -0.739822  -0.264269     0.394205 
C  3.81349  -0.997507  -1.01087   0.648081  -0.106277     0.402509 
C  2.47934  -0.710287  -1.02379  -0.872998   0.180248     0.834108 
C  1.75064  -0.563446   0.177528  1.31355    0.847409    -0.379699 
C  0.371686 -0.108395   0.26163  -1.57365    0.39259     -0.773965 
C -0.204713  1.04754   -0.130082  1.92543   -0.828016     0.192993 
C -1.59397   1.41644   -0.183242 -1.85827   -0.498718     0.499886 
C -2.27589   2.07657    0.861733  0.193588  -0.15059     -0.789137 
C -3.63562   2.25284    0.797245 -0.488171   0.294253    -0.16219  
C -4.37178   1.77565   -0.293389  0.380088   0.296593     0.652686 
N -5.78862   1.94097   -0.289608 -0.44816    0.0411669   -0.537144 
O -6.27521   2.75832    0.475782  0.151394  -0.471449    -0.270264 
O -6.42195   1.2694    -1.09595   0.169865   0.388162     0.523928 
C -3.71487   1.16108   -1.34569  -0.465557  -0.129627    -0.485098 
C -2.3549    0.985462  -1.28705   0.440167   0.0383847    0.568322 
C  2.48488  -0.680147   1.36118  -0.461753   0.212663     0.198716 
C  3.83888  -0.917352   1.37786   0.248905  -0.273733    -0.424072 
H  6.6037   -1.77766   -1.70656   0.302528  -0.201841    -0.509664 
H  7.7299   -0.957279  -0.606094  0.312213   0.0306312   -0.0272532
H  6.39558  -0.0582684 -1.35995  -0.0375189 -0.262298     0.386306 
H  5.73155  -2.67188    1.90722   0.0958295  0.319075    -0.379917 
H  7.1339   -2.98874    0.883341 -0.1638     0.274129    -0.0915106
H  7.08907  -1.50419    1.87175   0.0663046 -0.257765     0.201683 
H  4.28224  -1.16965   -1.95347   0.348273  -0.0159307   -0.364313 
H  1.99425  -0.649208  -1.97901  -0.314422   0.102267    -0.129427 
H -0.29306  -0.888458   0.601643 -0.306701  -0.102141     0.315744 
H  0.410922  1.84143   -0.503886  0.620309   0.298913    -0.142263 
H -1.7692    2.49905    1.70045   0.4582    -0.0738091    0.290972 
H -4.16245   2.80206    1.57186   0.0668848 -0.219047    -0.0567881
H -4.29463   0.835839  -2.20954   0.183734   0.0165225    0.260031 
H -1.83835   0.462965  -2.06763   0.0701322 -0.0636608   -0.28659  
H  1.9526   -0.503717   2.29825   0.231492  -0.13218     -0.197337 
H  4.3597   -0.962791   2.31785   0.0161441  0.000758811  0.128778 
36
Energy=-233.301802156 Properties=species:S:1:pos:R:3:forces:R:3
C  6.6936   -1.26391   -1.31223   -0.0780788  -0.0544616  -0.361275 
N  5.48849  -1.11744   -2.09697   -0.0961959  -0.197136    0.289292 
C  5.52461  -1.42031   -3.49864   -0.342659   -0.41348    -0.246164 
C  4.35752  -0.653751  -1.47093   -0.563875    0.271781   -0.334606 
C  4.40199   0.245925  -0.387702   0.18721    -0.424018   -0.441667 
C  3.27872   0.741229   0.20861   -1.39108     0.343497   -0.131859 
C  1.99107   0.423293  -0.277797  -0.713893   -1.70874    -0.192248 
C  0.659772  0.66148    0.298734   0.525377    1.50126     0.89706  
C -0.465328 -0.0596333  0.488488   0.501189   -1.40803    -0.274129 
C -1.66745   0.238488   1.23265    0.0801626   1.65256    -0.0873861
C -2.87767  -0.486718   1.27943    0.685878    0.286588    0.158526 
C -3.97366   0.0373685  1.91837   -0.227108    0.0567391   0.332065 
C -3.91854   1.29813    2.52382   -0.0761358  -0.494462    0.0226405
N -5.08491   1.81961    3.15888   -0.373837    0.0220464  -0.380059 
O -5.00784   2.89562    3.73064   -0.038818   -0.438775   -0.0778492
O -6.11343   1.16613    3.02689    0.284565    0.404399    0.338246 
C -2.72896   2.00626    2.52218    0.227992    0.586249    0.351909 
C -1.62954   1.48476    1.88727   -0.590305   -0.0376468   0.0277794
C  1.94262  -0.45804   -1.36162    0.0278405  -0.613304   -0.207807 
C  3.06972  -1.00046   -1.93195    0.323253    0.256572   -0.0579686
H  6.4103   -1.54326   -0.304608   0.07438    -0.00725143  0.237885 
H  7.20505  -0.312503  -1.30762    0.574064    0.297578    0.198184 
H  7.37351  -2.03712   -1.70035   -0.398796    0.231017   -0.122818 
H  6.33473  -0.904067  -4.03345   -0.122669    0.109424    0.321453 
H  5.67449  -2.49954   -3.6676    -0.0571211   0.114358    0.0184569
H  4.56075  -1.13363   -3.94455    0.47064    -0.0349959   0.0250199
H  5.34088   0.588503  -0.0149084  0.458786    0.00530324  0.162126 
H  3.41087   1.42007    1.0291    -0.168247    0.158771    0.281831 
H  0.654313  1.67313    0.676273  -0.1442      0.352128    0.330489 
H -0.498234 -1.0788     0.158027   0.304395   -0.560949   -0.485604 
H -2.97399  -1.46882    0.87337    0.202054   -0.358058   -0.376668 
H -4.89385  -0.533068   2.00231    0.144365    0.142857   -0.13983  
H -2.68749   2.96593    3.0374    -0.0220333  -0.231151   -0.198088 
H -0.7169    2.0441     1.8293    -0.00846405  0.186016    0.273009 
H  0.954869 -0.768034  -1.70918    0.413089    0.0911225  -0.0524728
H  2.97171  -1.70122   -2.74203   -0.0717322  -0.0878086  -0.0974764
36
Energy=-233.15544501 Properties=species:S:1:pos:R:3:forces:R:3
C  5.26636  -1.22887  -4.06091  -0.393242   0.0260472  0.0264969
N  4.26168  -1.93529  -3.29855   0.661965   0.601054   0.542461 
C  4.03961  -3.33072  -3.54558  -0.134984  -0.373346   0.222907 
C  3.53681  -1.22283  -2.37497  -0.753523  -0.247867   0.48503  
C  3.22748   0.141794 -2.53893   0.434116  -0.690885  -0.0931665
C  2.47134   0.841262 -1.64359  -0.90986   -0.0647862  1.33927  
C  1.89551   0.2081   -0.519647 -0.0226776 -1.00366   -0.340227 
C  1.04667   0.673234  0.584506 -0.625793   1.35987   -0.100862 
C -0.252605  0.438951  0.865328  2.10498   -0.798836  -0.475481 
C -0.944312  0.992974  1.99601  -0.810864   0.756902   1.01828  
C -0.532087  0.957887  3.34567  -0.177956   0.355577  -0.874404 
C -1.301     1.54553   4.31909  -0.524796   0.300825   0.454747 
C -2.50745   2.17848   3.99815   0.610357  -0.426977  -0.0854035
N -3.30632   2.73585   5.04029  -0.183801   0.688054   0.664925 
O -3.6376    2.00209   5.95817   0.200649   0.360031  -0.476846 
O -3.56531   3.93169   4.96813  -0.0482291 -0.827775  -0.0521709
C -2.90779   2.25712   2.67524  -0.519419   0.447681   0.0437831
C -2.14053   1.67375   1.69811   0.348016  -0.579745   0.192708 
C  2.18817  -1.1494   -0.36058   0.142903  -0.24533    0.150826 
C  2.99235  -1.84538  -1.23166   0.141166   0.186693  -0.453645 
H  4.79915  -0.855729 -4.96427   0.161912   0.218386  -0.581791 
H  6.05659  -1.92301  -4.30687   0.279946  -0.0834051 -0.160872 
H  5.69477  -0.371044 -3.52111  -0.224544  -0.399554   0.0484187
H  4.8727   -3.80838  -4.08095  -0.199255   0.40796    0.10578  
H  3.9127   -3.8867   -2.6019    0.0305031  0.139033  -0.342176 
H  3.11982  -3.44539  -4.13793   0.122818  -0.188906   0.0094207
H  3.56649   0.667173 -3.40317   0.270823   0.157669  -0.371298 
H  2.28936   1.87821  -1.85117  -0.176433   0.281982   0.119881 
H  1.55135   1.39921   1.20439   0.0432546  0.298673   0.2542   
H -0.788947 -0.294928  0.297218 -0.309148  -0.0191897 -0.433061 
H  0.395235  0.527338  3.65125   0.385516  -0.328154  -0.162149 
H -0.9688    1.56676   5.35272  -0.088278  -0.159751  -0.15876  
H -3.8259    2.79315   2.43461   0.239137  -0.200023   0.0102006
H -2.46363   1.6778    0.675993 -0.11166    0.149316  -0.24622  
H  1.80733  -1.64027   0.537506  0.0842106 -0.0138308 -0.378976 
H  3.21261  -2.88076  -1.04098  -0.0478085 -0.0837359  0.0981762
36
Energy=-233.365394456 Properties=species:S:1:pos:R:3:forces:R:3
C  5.54016   0.00258777  3.89669  -0.228329  -0.376497   0.139661  
N  4.41087  -0.857833    3.62469  -0.173926   0.456968  -0.41115   
C  4.29881  -2.11902     4.29886  -0.0123652 -0.0817155  0.512143  
C  3.48985  -0.446112    2.69291  -0.621924  -0.316566  -0.479378  
C  3.83451   0.348483    1.58178   0.0272266 -0.304614   0.709477  
C  2.92932   0.723385    0.631665 -1.30695   -0.392877  -0.533046  
C  1.59086   0.273864    0.678173  0.752252  -0.269653   0.558799  
C  0.500299  0.496015   -0.262404  0.0804726  0.359841  -1.55303   
C  0.467756  0.146581   -1.56574   0.296035  -0.51915    2.1416    
C -0.662326  0.345228   -2.43219  -1.12796    0.622958  -1.12169   
C -1.95333  -0.212761   -2.31094   0.760948   0.601263   0.00784794
C -2.92647   0.0894249  -3.2306   -0.506735   0.373247  -0.408882  
C -2.65853   0.942929   -4.30711   0.0672826 -0.219273   0.546222  
N -3.68121   1.21506    -5.26398  -0.754585  -0.246888  -0.242943  
O -3.37204   1.24589    -6.4447   -0.0673967  0.22332    0.602099  
O -4.82212   1.33702    -4.83296   0.643586  -0.0344412 -0.345019  
C -1.41006   1.53045    -4.41986   0.0259054  0.272868  -0.643588  
C -0.43482   1.23374    -3.50081  -0.0699157 -0.620027   0.229235  
C  1.24785  -0.526564    1.77152  -0.414726   0.305664   0.128721  
C  2.14346  -0.863357    2.75859   0.526132   0.048238  -0.0106761 
H  5.36429   0.954238    3.40985   0.110773   0.0990182  0.0672864 
H  6.4234   -0.468484    3.49079   0.641333   0.0363262 -0.0640401 
H  5.69371   0.193375    4.96945  -0.197884  -0.248393  -0.151874  
H  3.60153  -2.81115     3.80533   0.178597   0.451938   0.0253568 
H  5.27028  -2.63769     4.35352  -0.13319    0.318158  -0.0653165 
H  3.95153  -1.93151     5.32565   0.0177241 -0.329157   0.0476293 
H  4.84405   0.663176    1.44159   0.454586   0.155075   0.0210093 
H  3.28355   1.33133    -0.178528 -0.121004   0.161639  -0.292023  
H -0.344332  1.05748     0.1082   -0.181073  -0.0524644  0.232753  
H  1.26908  -0.437072   -1.97345   0.447527   0.0165556 -0.223971  
H -2.23371  -0.837509   -1.49255   0.214603  -0.319959   0.375249  
H -3.93576  -0.295376   -3.11894   0.202009  -0.0429212 -0.0767902 
H -1.22948   2.22914    -5.23679   0.0100579 -0.227104   0.207295  
H  0.553059  1.63681    -3.60455   0.177994   0.265447  -0.0252304 
H  0.2022   -0.828663    1.86049   0.349532  -0.0784411  0.0235354 
H  1.81558  -1.45342     3.59598  -0.0666227 -0.0883809  0.072722  
36
Energy=-233.15596663 Properties=species:S:1:pos:R:3:forces:R:3
C  4.25507    4.95105  -1.07336    0.0239959   0.282117   0.49273  
N  3.18168    4.53021  -0.201446   0.364306   -0.0462203 -0.371798 
C  2.68287    5.4421    0.787094  -0.481443    0.150393   0.233038 
C  2.70322    3.24993  -0.335555  -0.450095   -0.426171   0.461852 
C  3.51309    2.1745   -0.75067   -0.398425    0.608144   0.0980109
C  3.05082    0.893771 -0.843787  -1.19627    -0.974444   0.296741 
C  1.73205    0.562044 -0.461012  -0.136628    0.832894   0.631942 
C  0.976397  -0.695309 -0.426887   0.744534   -1.25503   -0.218323 
C  0.633809  -1.48786   0.610587   0.0276226   1.82364   -0.97073  
C -0.0904062 -2.71951   0.471691  -0.514057   -1.20272   -0.0831122
C -1.17654   -2.95675  -0.398238   0.787404   -0.100274   0.322054 
C -1.77302   -4.19234  -0.438727  -0.250535   -0.595539   0.0687699
C -1.32725   -5.23344   0.383781   0.0569032   0.528909  -0.571699 
N -1.99504   -6.49273   0.322585  -0.517655   -0.568679   0.435578 
O -1.33024   -7.5087    0.19409   -0.271106    0.577457   0.0786692
O -3.21223   -6.46263   0.463566   0.658484   -0.101931  -0.339508 
C -0.238306  -5.03066   1.21423    0.176064   -0.649844   0.202032 
C  0.363331  -3.79774   1.25571   -0.43197     0.541806  -0.0621968
C  0.929084   1.62387  -0.0349493 -0.246641    0.144794  -0.0591183
C  1.37472    2.92356   0.0104921  0.503734    0.160661  -0.0621426
H  3.82111    5.41581  -1.95044    0.0326742   0.181788  -0.461452 
H  4.81971    4.07415  -1.35447    0.26702     0.215106  -0.247228 
H  4.93152    5.68007  -0.602503  -0.257916   -0.285791   0.0623539
H  2.95572    6.48717   0.581698   0.0901371  -0.461624  -0.121242 
H  1.58198    5.40932   0.839304   0.369216    0.0631777  0.0289636
H  3.08193    5.15389   1.77083   -0.100986    0.197629   0.0130129
H  4.54094    2.3379   -0.984536   0.39531    -0.0199742 -0.132472 
H  3.74071    0.139913 -1.17125    0.0261851  -0.348754  -0.0499473
H  0.755527  -1.07086  -1.4149    -0.0573928  -0.228924  -0.282824 
H  0.805456  -1.14613   1.61196    0.371954   -0.0486655  0.351051 
H -1.53802   -2.21883  -1.07904   -0.00375099  0.52024   -0.0896994
H -2.5767    -4.39909  -1.13912    0.0398185   0.113569   0.20494  
H  0.127197  -5.8635    1.81501   -0.0859373   0.27244   -0.116995 
H  1.17228   -3.6082    1.93306    0.266651   -0.085783   0.13154  
H -0.112899   1.39818   0.201461   0.324341    0.197202   0.080054 
H  0.702257   3.70649   0.313357  -0.125548   -0.0116046  0.0471569
36
Energy=-232.921865322 Properties=species:S:1:pos:R:3:forces:R:3
C  1.97071   -5.38171    1.77646   -0.484023  -0.244551    0.226492   
N  0.855745  -4.4754     1.93454   -0.140699   0.243235   -0.212791   
C -0.273746  -4.86646    2.7276    -0.0709272 -0.179126    0.489478   
C  0.902814  -3.26864    1.28069   -0.467841   0.510024   -0.292185   
C  1.56399   -3.09597    0.0486904 -0.278345  -0.241853    0.61829    
C  1.57609   -1.90846   -0.62385   -0.70624    1.26284    -0.157139   
C  0.860682  -0.788572  -0.144511   0.719572  -0.019534    1.63522    
C  0.924148   0.599582  -0.608789   0.345438   0.525837   -1.5212     
C  1.45666    1.74384   -0.130295   0.577132  -0.965088    1.12884    
C  1.66064    3.03163   -0.751933  -1.13662    0.258601   -1.34457    
C  1.88875    4.27505   -0.123742   0.0826647 -0.915078   -0.3815     
C  1.89223    5.43237   -0.861775   0.179951   0.456317   -0.55959    
C  1.66056    5.40595   -2.24191    0.368004  -0.371523    0.956042   
N  1.64345    6.64195   -2.95408   -0.383839   0.835847   -0.984536   
O  2.69374    7.0892    -3.38711   -0.638616  -0.306496    0.435179   
O  0.540825   7.15005   -3.12252    0.832931  -0.252493    0.163879   
C  1.47437    4.19212   -2.88108   -0.012765   0.290005   -0.711523   
C  1.47327    3.032     -2.14765   -0.0550472  0.377747    0.387018   
C  0.191392  -0.959577   1.07063    0.140635   0.280079    0.319301   
C  0.219852  -2.13823    1.7776     0.0465971 -0.489054   -0.249754   
H  2.83604   -4.946      2.26118    0.421072   0.0272427   0.0427446  
H  2.15439   -5.50174    0.718803   0.2993    -0.357747   -0.204219   
H  1.79159   -6.36996    2.22595   -0.207545   0.437368   -0.148023   
H -1.05345   -4.09276    2.77511    0.450476  -0.235974   -0.102823   
H -0.756013  -5.77438    2.32902    0.219613   0.101919   -0.0118389  
H  0.0783055 -5.08399    3.74681   -0.282588  -0.00387055 -0.000232059
H  2.06323   -3.91918   -0.41059    0.288939  -0.294705   -0.126404   
H  2.10799   -1.87112   -1.55507    0.143403   0.23973    -0.237807   
H  0.492276   0.644433  -1.59746   -0.139392   0.222465   -0.445872   
H  1.92389    1.74282    0.834426   0.0280464 -0.402458    0.731977   
H  2.11151    4.35998    0.916377  -0.071983  -0.235412    0.490923   
H  2.11516    6.38789   -0.396474  -0.15059   -0.186457    0.0182806  
H  1.34125    4.1824    -3.96289   -0.0259815 -0.0668554   0.295464   
H  1.276      2.08937   -2.61847    0.122903  -0.0243902  -0.284499   
H -0.311782  -0.0860937  1.49063    0.0609418 -0.350754   -0.0605092  
H -0.284748  -2.20272    2.7253    -0.0745818  0.0741666   0.0978802  
36
Energy=-233.364695915 Properties=species:S:1:pos:R:3:forces:R:3
C  5.2145    -1.96539    3.64105  -0.264279    0.0930827 -0.0117274
N  4.20297   -0.942391   3.78211   0.224002   -0.164869  -0.510675 
C  3.96462   -0.35979    5.07108  -0.00828628  0.586763   0.0803385
C  3.48353   -0.589682   2.66675  -0.700595    0.396983  -0.0890273
C  3.18539   -1.50046    1.63409   0.421631    0.250641   0.518219 
C  2.4346    -1.16378    0.545241 -0.843014    0.8063    -0.259315 
C  1.85314    0.118103   0.425194  0.275075   -0.275244   0.319195 
C  0.988255   0.59211   -0.639969 -0.764445   -0.589071  -0.954841 
C  0.0879046 -0.15199   -1.31639   0.535719   -0.801367   0.70535  
C -0.843236   0.199162  -2.3599   -0.169812    1.53306   -0.906383 
C -0.974304  -0.448432  -3.60738  -0.209193    0.300549   0.918995 
C -1.7725     0.0901002 -4.58562  -0.679214    0.322046  -0.387327 
C -2.46045    1.29032   -4.37271   0.543446   -0.594642   0.417832 
N -3.25001    1.84826   -5.42176  -0.756887    0.0427655 -1.05223  
O -2.72523    2.67327   -6.15294  -0.343565   -0.405224   0.550934 
O -4.38954    1.41648   -5.5535    0.834111    0.411004   0.138145 
C -2.37518    1.91852   -3.14199  -0.496204    0.485272  -0.194929 
C -1.58078    1.382     -2.15972   0.497783   -0.383751  -0.206091 
C  2.13467    1.02072    1.45465   0.170863    0.451783  -0.331906 
C  2.93352    0.702287   2.52716   0.0809711  -0.432044   0.130606 
H  4.71188   -2.9174     3.52012   0.146576   -0.565745   0.0837679
H  5.81763   -1.97115    4.53715   0.191887   -0.105039   0.141556 
H  5.86677   -1.81264    2.76814  -0.24253     0.182319   0.208783 
H  4.10751   -1.06853    5.89938  -0.104056   -0.0504676 -0.434411 
H  4.6499     0.483635   5.25757  -0.0865092  -0.010181   0.0465044
H  2.93364    0.0226914  5.10008   0.295302   -0.154243   0.0932588
H  3.52904   -2.50851    1.69401   0.313675   -0.378359   0.0527566
H  2.26115   -1.92394   -0.192021 -0.137121   -0.0351182 -0.304103 
H  1.08229    1.62557   -0.938499  0.0976438   0.198374   0.166197 
H -0.0633453 -1.17583   -1.03733   0.4125     -0.65341    0.268957 
H -0.509501  -1.38537   -3.81898   0.423209   -0.30169    0.126204 
H -1.91865   -0.425222  -5.53023   0.174005    0.0993049  0.126715 
H -2.95273    2.82764   -2.97445   0.233613   -0.209796   0.0178715
H -1.46039    1.88463   -1.22056  -0.120544    0.131798   0.224902 
H  1.74946    2.03686    1.34684   0.0726846  -0.281344   0.210034 
H  3.14527    1.44782    3.27298  -0.0184411   0.0995623  0.0958481
36
Energy=-233.406744422 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79281    1.04468   -0.942855  0.0784274  0.26057    -0.489605 
N  5.72146    0.673621  -1.83953   0.15711    0.10389     0.497964 
C  5.95646    0.68358   -3.25454  -0.132435  -0.322984   -0.476275 
C  4.50144    0.357089  -1.29421  -0.573896  -0.0259201  -0.381236 
C  4.02827    0.93624   -0.100276  0.255066  -0.282289   -0.384867 
C  2.79864    0.655408   0.421054 -0.903823  -0.295318   -0.4085   
C  1.89466   -0.195271  -0.253396  0.242985   0.109384    0.117613 
C  0.547438  -0.529919   0.167159 -0.545928   0.413855    0.64313  
C -0.254344   0.243352   0.929428  0.359265   1.0447      0.200844 
C -1.6265     0.0753254  1.34599  -0.457967  -1.50513    -0.198218 
C -2.2277     0.551556   2.53111   0.215087  -0.0500794  -0.839098 
C -3.49907    0.158638   2.86777  -0.556789  -0.187568    0.0287745
C -4.21781   -0.72508    2.0544    0.365581   0.674482    0.191706 
N -5.52638   -1.12257    2.46074  -0.523059  -0.701014    0.247752 
O -6.46285   -0.941808   1.6985    0.541826  -0.0755349   0.326542 
O -5.60424   -1.67954    3.54979  -0.101742   0.52791    -0.507561 
C -3.65954   -1.17112    0.868671 -0.567947  -0.235085   -0.426981 
C -2.38976   -0.77835    0.526338  0.0131536  0.0177803   0.48256  
C  2.35467   -0.761107  -1.44587  -0.0845673 -0.59786     0.0678539
C  3.61204   -0.522199  -1.94765   0.134297   0.355861    0.15933  
H  7.3455     0.150321  -0.681632  0.324179  -0.240218    0.269651 
H  6.35178    1.48396   -0.060065  0.371733   0.0665399   0.196106 
H  7.49848    1.76173   -1.38854  -0.370728  -0.150936   -0.0101075
H  7.02529    0.710501  -3.51085  -0.330759   0.0559872   0.366854 
H  5.54129   -0.218834  -3.73312   0.166813   0.311861    0.0877996
H  5.46055    1.5629    -3.69149   0.132193  -0.10769    -0.13544  
H  4.62766    1.64559    0.424516  0.210432   0.245497    0.284432 
H  2.52479    1.14335    1.3367   -0.225702  -0.00552131  0.219401 
H  0.145026  -1.48199   -0.145292  0.21149   -0.140214   -0.222818 
H  0.0887341  1.21026    1.23988   0.681904   0.375799    0.216849 
H -1.75008    1.25767    3.17296   0.480406   0.199554    0.154918 
H -3.98863    0.557338   3.75126   0.184371  -0.146135   -0.0640318
H -4.24832   -1.82202    0.222288  0.208497   0.137375    0.162098 
H -1.92199   -1.15783   -0.360402 -0.114745  -0.0440601  -0.262685 
H  1.6959    -1.47335   -1.94716   0.245728   0.26681    -0.0213313
H  3.92616   -1.01245   -2.85203  -0.0904553 -0.0542968  -0.0934224
36
Energy=-233.330950589 Properties=species:S:1:pos:R:3:forces:R:3
C  6.56063   1.84645   1.19586    -0.805526   0.610011   -0.0220847  
N  6.00283   1.06015   0.118038    1.93693    1.52975    -0.482304   
C  7.02785   0.277742 -0.518427    0.288142  -0.930532   -0.0115239  
C  4.69246   0.644391  0.0562739  -0.490036  -0.227834    0.461062   
C  3.68023   1.53205  -0.337936    0.882605   0.0838567   0.0344639  
C  2.38402   1.13392  -0.352094   -1.08454    0.255085   -0.714102   
C  1.97028  -0.169394 -0.0758669   0.166973  -0.00360939  0.326485   
C  0.604775 -0.616308 -0.106322   -0.517983  -0.357009   -0.10807    
C -0.503973  0.15605  -0.153079    0.178743   0.0602362  -0.0580297  
C -1.88165  -0.290039 -0.179303    0.298385   0.172334    0.050748   
C -2.26784  -1.6384   -0.156498   -0.701913  -0.344881    0.254475   
C -3.6099   -1.97791  -0.119405   -0.451865   0.00567433  0.286616   
C -4.59032  -0.972463 -0.154219    0.549751  -0.357139   -0.000602213
N -5.98355  -1.3358   -0.102901    0.887316  -0.257019   -0.243277   
O -6.28051  -2.48902   0.13577     0.120675   0.0204908   0.0919522  
O -6.76647  -0.457163 -0.349202   -0.861654   0.622484   -0.0453473  
C -4.20952   0.374022 -0.24296     0.0945801 -0.474567    0.326738   
C -2.87512   0.716393 -0.197636   -0.291142  -1.25375    -0.285353   
C  2.98101  -1.05031   0.316117    0.262304  -0.0332287   0.133687   
C  4.29845  -0.655683  0.408032    0.0874337 -0.0539211   0.0842359  
H  6.75482   1.18736   2.04658     0.568626   0.0986249   0.123099   
H  5.77545   2.52049   1.51949    -0.0923     0.411006    0.185814   
H  7.44752   2.46708   0.890123   -0.811079  -0.874177    0.207896   
H  8.09241   0.521882 -0.27695    -1.19327    0.0756227   0.0953917  
H  6.80908  -0.733004 -0.239298    0.593537  -1.16039     0.200134   
H  6.92019   0.280916 -1.58972    -0.0327519  0.396243   -0.65408    
H  3.89356   2.52788  -0.704156    0.322584  -0.0547587   0.302671   
H  1.68201   1.86128  -0.74069    -0.25033   -0.132195    0.167925   
H  0.489155 -1.7066   -0.0818389   0.0096745  0.423251    0.0441192  
H -0.406784  1.24194  -0.170537    0.137724  -0.270604    0.0289636  
H -1.59784  -2.48744  -0.0856237   0.296413   0.476359   -0.131784   
H -3.9436   -3.02142   0.00758519  0.260949   0.665193   -0.234019   
H -4.97326   1.12318  -0.261262   -0.243208   0.2298     -0.0501621  
H -2.59395   1.7393   -0.22054     0.196637   0.557637    0.00711472 
H  2.75076  -2.0539    0.624717   -0.235508  -0.208936   -0.0283154  
H  5.00764  -1.3705    0.831814   -0.0768754  0.300897   -0.344537   
36
Energy=-232.779562815 Properties=species:S:1:pos:R:3:forces:R:3
C -1.02901   -4.63796   2.38623  -0.272901   -0.0149934 -0.176364  
N -1.65237   -3.76274   1.41621  -0.166956   -1.80619   -0.418312  
C -3.08516   -3.70656   1.52816  -0.365549    0.413887   0.539282  
C -0.980617  -2.69513   0.866038  0.643104    0.84624   -0.0768273 
C -0.0519036 -2.89218  -0.166731 -0.959845   -0.533162   0.40613   
C  0.643827  -1.84484  -0.674576  0.60514     0.79524   -1.24862   
C  0.437347  -0.518963 -0.29311   0.913546   -0.670526   2.06981   
C  1.33547    0.598009 -0.606155 -0.0846501   0.848292  -1.50549   
C  2.54734    1.05723  -0.220751 -1.11765    -0.962422   0.264512  
C  3.24749    2.209    -0.751349  0.0731913  -0.0236126  0.0411743 
C  2.68949    3.13393  -1.64627   0.206588    0.649371  -0.0407204 
C  3.4258     4.22969  -2.06451   0.355156    0.584285   0.152342  
C  4.75232    4.39165  -1.63153  -0.10418    -0.754453  -0.176201  
N  5.51671    5.52511  -2.0873    0.146141   -0.539496   0.618971  
O  6.72695    5.44392  -2.149    -0.198293   -0.229404   0.0175864 
O  4.87779    6.51717  -2.31801  -0.353123    0.835948  -0.446342  
C  5.33555    3.4348   -0.788813 -0.439693    0.405862  -0.168538  
C  4.57829    2.38848  -0.307512 -0.614859    0.604245  -0.972834  
C -0.488191  -0.326793  0.735324  0.0572837  -0.0275365  0.0605425 
C -1.15928   -1.37933   1.31982  -0.221117   -0.258885   0.0497942 
H -0.153565  -5.11958   1.94185   0.202959    0.393004   0.343575  
H -1.75908   -5.42718   2.52659  -0.00600107 -0.288978   0.339472  
H -0.829081  -4.16707   3.38799   0.0980708  -0.206989  -0.820582  
H -3.64056   -4.67689   1.56273   0.92695     0.559559  -0.0830433 
H -3.24923   -3.15559   2.43198  -0.999027    0.161288   1.13426   
H -3.53307   -3.09347   0.764767  0.0813313   0.0443887 -0.687951  
H  0.0951547 -3.85565  -0.637272 -0.0853812  -0.0970029  0.409187  
H  1.28187   -2.07983  -1.51753   0.347556    0.297875   0.101421  
H  0.804459   1.11868  -1.41215   0.500033    0.518287  -0.00712003
H  3.08535    0.555479  0.584045 -0.201616   -0.0920651 -0.20619   
H  1.66772    3.12736  -2.00787   0.117419   -0.509558   0.259559  
H  2.98141    5.02966  -2.6801    0.2909     -0.632011   0.279876  
H  6.34502    3.58228  -0.466192  0.344354    0.0164844  0.0504038 
H  5.01194    1.69172   0.365088  0.193783   -0.396403   0.396137  
H -0.657766   0.649802  1.15121   0.0959179   0.309921  -0.0660434 
H -1.77756   -1.15709   2.19266  -0.00858165 -0.240491  -0.432863  
36
Energy=-232.399291109 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74186   1.35464    0.312461  -0.644466   0.415047   0.0672285 
N  6.13367   0.0619806  0.0833381  1.21105   -0.055719  -0.0305477 
C  6.9109   -1.03529    0.598126   0.059043  -0.548316   0.160838  
C  4.7766   -0.128947  -0.0417042 -0.936782   0.352298   0.123106  
C  4.11366   0.21845   -1.2282     1.05932   -0.331772   0.296698  
C  2.76933   0.0740537 -1.33203   -1.34613   -0.457431  -0.829116  
C  1.97205  -0.497069  -0.339926   0.53848    1.9257     1.48623   
C  0.506328 -0.423045  -0.281729  -1.67629   -0.806647  -1.04872   
C -0.453039  0.478698   0.0257143  2.05919    0.382786  -0.466527  
C -1.90573   0.459585  -0.0921147 -0.453143  -1.40333    0.217597  
C -2.59297   0.273199  -1.30071   -0.349663  -0.356101   0.0398037 
C -3.95868   0.043876  -1.29707   -0.625661  -0.205272   0.229553  
C -4.66839   0.0462108 -0.0847782  0.615058   0.0806756 -0.522451  
N -6.08697  -0.205414  -0.0913243  0.556491   0.267292  -0.464842  
O -6.61777  -0.546037  -1.12926    0.18761   -0.0449659  0.0801483 
O -6.66061  -0.0125309  0.947599  -0.627371  -0.0321266  0.722028  
C -3.99595   0.296975   1.11973   -0.115116  -0.264725  -0.54      
C -2.62547   0.444121   1.12525   -0.430706   0.331704  -1.2699    
C  2.63574  -0.841793   0.839864   0.108554   0.104289   0.00716298
C  3.9899   -0.641583   1.00112    0.311815  -0.0437241 -0.00559075
H  7.75845   1.17797    0.674655  -0.10725    0.429297  -0.5785    
H  6.20293   1.78639    1.14834   -0.129425   0.769617   0.335125  
H  6.68515   2.07676   -0.548101   0.169681  -0.910245   0.599765  
H  6.53193  -1.64673    1.45471   -0.0799524  0.650104  -0.591495  
H  7.05927  -1.6571    -0.261365   0.0356221 -1.15133   -0.361288  
H  7.90125  -0.693003   0.845704   0.300424   0.112129   0.393702  
H  4.64378   0.544523  -2.11362    0.229523   0.166924   0.327579  
H  2.35521   0.296606  -2.30766   -0.400647   0.19269    0.142585  
H  0.204807 -1.41339   -0.643675  -0.801179   0.141596   0.0757072 
H -0.170412  1.46537    0.393827   0.476791  -0.0988668  0.082326  
H -2.13974   0.211013  -2.28331    0.475842   0.178848   0.393906  
H -4.50883  -0.212719  -2.21789    0.384296   0.316722   0.563069  
H -4.55564   0.287122   2.0316    -0.180286   0.0223938  0.284812  
H -2.11624   0.589624   2.04472    0.361471   0.0258371  0.483271  
H  2.09428  -1.21565    1.68986   -0.30378   -0.0844886  0.0679945 
H  4.41017  -0.829755   1.99181    0.0675855 -0.0708943 -0.471259  
36
Energy=-231.847119697 Properties=species:S:1:pos:R:3:forces:R:3
C  6.01021  -0.399047   3.17012   -0.252508  -0.296124   0.242799  
N  4.94186   0.575351   3.19912    0.0896484  1.03831    0.848649  
C  5.39627   1.91965    3.44536    0.328425   0.46647    0.0681033 
C  3.76521   0.444495   2.49762   -0.533958  -0.636551  -0.841158  
C  2.73825  -0.383302   2.97518    0.775825   0.614247   0.355273  
C  1.59892  -0.548135   2.2585    -2.07833   -0.123659  -0.211061  
C  1.3213    0.136961   1.07542    1.95283   -0.446917  -2.97494   
C  0.345571 -0.142283  -0.0324198 -2.48471    0.0482874  1.31298   
C  0.242771 -0.357039  -1.36334    2.39074   -0.392764  -0.153921  
C -0.826014 -0.513485  -2.36629   -1.49293    0.528221   2.05889   
C -1.0683   -1.56951   -3.25727   -0.095784  -0.0834238  0.126924  
C -2.28602  -1.66459   -3.90989   -0.657029   0.229978  -0.225347  
C -3.26492  -0.675397  -3.71859    0.564392   0.265166   0.213851  
N -4.52848  -0.763714  -4.40579    0.157296  -0.182038   0.820499  
O -5.52598  -0.344124  -3.85441    0.246953   0.238952  -0.0107527 
O -4.50984  -1.31932   -5.47189   -0.115094  -0.330451  -0.840842  
C -3.0022    0.416589  -2.87927   -0.131754  -0.591548  -0.131109  
C -1.82331   0.469316  -2.167     -0.325703  -0.809728  -1.21938   
C  2.34616   0.96031    0.60321    0.786454   0.0803932  0.296801  
C  3.54325   1.09339    1.27336    0.259783   0.278705   0.156791  
H  6.12479  -0.787433   2.15431    0.527498   0.177593  -0.0640063 
H  5.66263  -1.23488    3.76689    0.160628  -0.441464   0.29572   
H  6.96837  -0.0227523  3.62351   -1.05961   -0.229748  -0.720102  
H  4.65846   2.7461     3.59967    0.195354  -1.21283   -0.196169  
H  5.9943    1.79054    4.3246     0.246741   0.522631   0.974543  
H  6.10082   2.23781    2.69592    0.31338    0.501156  -0.800039  
H  2.78291  -0.860207   3.94568    0.388146  -0.0144448 -0.154015  
H  0.833318 -1.14432    2.73943   -0.174662  -0.258349  -0.357844  
H -0.572111 -0.0575367  0.562043  -0.846769  -0.441309  -0.774045  
H  1.14527  -0.436465  -1.97004    0.72741   -0.0905032  0.542089  
H -0.402738 -2.40401   -3.44547    0.321505   0.351795   0.372117  
H -2.54736  -2.53742   -4.53139    0.314952   0.624582   0.318503  
H -3.76506   1.15441   -2.74316   -0.25332    0.256511   0.00367887
H -1.64822   1.27535   -1.49949    0.1317     0.371696   0.393537  
H  2.25718   1.46815   -0.339996  -0.198631   0.0293403 -0.189807  
H  4.33359   1.66363    0.779702  -0.178873  -0.042187   0.462787  
36
Energy=-231.85124046 Properties=species:S:1:pos:R:3:forces:R:3
C  0.255668  -4.40245   3.64595    0.19905    -0.147917  -0.754506 
N -0.647009  -3.48178   2.99124   -1.47978    -0.980802   0.339598 
C -1.77754   -3.12146   3.80632   -0.102457    0.0212468  0.618048 
C -0.274519  -2.59809   2.00428    0.789181    0.42933   -0.593656 
C -0.0916192 -3.03795   0.684804  -0.576287   -0.181764   0.855673 
C  0.32173   -2.17521  -0.276281  -0.00581886  0.92472   -1.96375  
C  0.504476  -0.808491 -0.0646441  2.36314     1.59329    2.37627  
C  1.27246    0.249762 -0.814345  -1.11284    -0.348768  -2.6128   
C  2.16303    1.25733  -0.673858  -0.0662638  -1.71886    1.75834  
C  2.7515     2.26524  -1.55948   -1.26846    -0.0607809 -1.5349   
C  3.88294    2.09278  -2.37055   -0.134168    0.0426113 -0.272253 
C  4.17743    3.01541  -3.36039   -0.0391798   0.670784  -0.357984 
C  3.37033    4.15366  -3.52267    0.513539   -0.635768   0.565841 
N  3.69111    5.09905  -4.56153    0.240597   -0.023408   0.565394 
O  4.85426    5.36915  -4.78333   -0.150494   -0.387115   0.0862776
O  2.7479     5.59637  -5.11709   -0.610106    0.460423  -0.519649 
C  2.27612    4.36325  -2.67139    0.410805   -0.23572   -0.586269 
C  1.93497    3.40574  -1.74043    1.34871    -0.188719  -0.393164 
C  0.321301  -0.374321  1.25033   -0.203468   -0.564881   0.803418 
C -0.0301887 -1.24071   2.26309   -0.227718   -0.0769643  0.293342 
H  0.889532  -3.8419    4.33865   -0.0373387  -0.28239    0.53401  
H  0.920863  -4.77594   2.87551    0.211047   -0.31202   -0.154445 
H -0.262043  -5.28377   4.11551    0.395499    1.06635   -0.384327 
H -2.80922   -3.32927   3.4273     0.963628   -0.0510808 -0.208466 
H -1.59401   -3.68088   4.70117   -0.648445   -0.423344   0.749649 
H -1.74188   -2.09497   4.1293    -0.170324    0.748408  -0.0975129
H -0.332815  -4.04542   0.371531   0.160648   -0.0366347  0.383669 
H  0.363391  -2.58534  -1.27775    0.393093    0.18615   -0.185377 
H  0.790618   0.10178  -1.78833    0.757958    0.714785  -0.744719 
H  2.64559    1.42269   0.289831  -0.212395   -0.4199     0.438128 
H  4.5455     1.23507  -2.35836   -0.40174    -0.104999   0.473153 
H  4.99489    2.85382  -4.08292   -0.431413    0.105483   0.618609 
H  1.67134    5.23368  -2.81784   -0.181856    0.298602  -0.025497 
H  1.0799     3.54873  -1.12861   -0.490133   -0.0128462  0.329274 
H  0.515312   0.645874  1.52785    0.0509856   0.211984  -0.127974 
H -0.0404789 -0.844344  3.28107   -0.247193   -0.279486  -0.271436 
36
Energy=-233.203185974 Properties=species:S:1:pos:R:3:forces:R:3
C -0.946701    1.36993    -5.18462  -0.612814     0.131915   0.398955 
N -0.24048     0.216908   -4.67104  -1.25388     -0.580895  -1.76763  
C  0.388992   -0.52088    -5.73287   0.860728    -0.157084  -0.307076 
C  0.274523    0.143344   -3.39703   0.405282     0.403174   0.55292  
C -0.559013   -0.145168   -2.30619  -0.140098     0.0556894 -0.900118 
C -0.0583082  -0.169985   -1.04621  -0.177313    -0.723288   1.17925  
C  1.29451    -0.00861845 -0.746278  0.255695     0.099266  -0.285342 
C  1.87904    -0.0886124   0.565076  0.108866     0.173903   0.586487 
C  1.2028     -0.248813    1.72485   0.0970715    0.370359  -0.23437  
C  1.76656    -0.236519    3.06     -0.261299    -0.362451  -0.165307 
C  3.0213      0.287942    3.40395   0.21853      0.216212   0.601271 
C  3.44835     0.265143    4.7211   -0.0816289    0.174962   0.568294 
C  2.64608    -0.328377    5.70976  -0.0495878   -0.415917  -0.482567 
N  3.10407    -0.366088    7.07562  -0.831102     0.0386474 -0.545252 
O  2.51917    -1.06295     7.88021   0.000509083 -0.0994016 -0.197169 
O  4.01916     0.36957     7.33455   0.9095       0.421303   0.477608 
C  1.42027    -0.912025    5.35952   0.28643      0.487989  -0.0678114
C  0.958013   -0.817576    4.06441   1.22341      0.343242   0.298011 
C  2.12127     0.27834    -1.83501  -0.0152763    0.190917  -0.29599  
C  1.62942     0.379793   -3.11861   0.0368888    0.108154  -0.13455  
H -0.58822     2.27548    -4.68732   0.161286     0.191646  -0.443038 
H -1.97527     1.24648    -4.86468  -0.644884     0.261839  -0.155803 
H -0.93719     1.43411    -6.30757   0.292736     0.0170117  1.3181   
H -0.0987443  -0.496841   -6.73922   0.109528     0.220454   1.1678   
H  1.37623    -0.109459   -5.79186   1.09069      0.222406  -0.947532 
H  0.552023   -1.55124    -5.46633  -0.319334    -0.604563   0.246977 
H -1.59841    -0.420804   -2.42858   0.0592962    0.293537  -0.326175 
H -0.757837   -0.474281   -0.277484  0.149326     0.170542   0.217685 
H  2.96878     0.0295086   0.600256 -0.439969    -0.0893648 -0.0176632
H  0.118276   -0.360277    1.70803   0.30603     -0.0727511 -0.0957954
H  3.69768     0.803145    2.73174  -0.425444    -0.252257  -0.327066 
H  4.3786      0.764041    5.04069  -0.536682    -0.451184  -0.293295 
H  0.822716   -1.35228     6.1302   -0.15062     -0.1959     0.245476 
H  0.00957091 -1.22221     3.81412  -0.522702    -0.199035  -0.181487 
H  3.16449     0.496241   -1.69477   0.227878    -0.0586452  0.215747 
H  2.31914     0.72014    -3.89447  -0.337054    -0.330433   0.0964465
36
Energy=-231.73203861 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88763   -0.146207  -0.696722   0.0784162 -0.465418   0.105679  
N  6.07039   -0.793329   0.307203   0.606971  -0.581836   0.0453081 
C  6.67995   -0.874569   1.60837    0.421066   0.442482   0.158443  
C  4.69584   -0.799934   0.241602  -1.11035    0.329089  -0.293779  
C  4.02645   -1.69423   -0.606989   0.909911   0.055408   0.634885  
C  2.67429   -1.66657   -0.705795  -1.88244   -0.851654  -0.0822557 
C  1.85722   -0.841315   0.0671529  0.18238    3.51583   -0.576169  
C  0.43665   -0.386819  -0.117166  -1.14868   -2.33007   -0.102479  
C -0.35133    0.706905  -0.221576   2.33032    0.296976   1.81656   
C -1.80528    0.860018  -0.0761412 -0.51367   -1.25251   -1.26798   
C -2.628      1.33112    0.957757   0.34301    0.20937   -0.304104  
C -4.00066    1.389      0.783979  -0.877935   0.0541946 -0.626355  
C -4.57763    0.929438  -0.411541   1.05717   -0.0373193  0.134481  
N -6.00527    0.985006  -0.598687  -0.0975732  0.648061   0.00298957
O -6.46333    1.857     -1.30925    0.328057  -0.281542  -0.0116946 
O -6.65541    0.186111   0.0215625 -0.361626  -0.461436   0.264542  
C -3.7644     0.39714   -1.4221    -0.456165   0.683424   0.359464  
C -2.39319    0.414528  -1.28284   -1.06132    0.178941   1.2099    
C  2.52737    0.0475836  0.910942   0.783917   0.172318   0.0381928 
C  3.90324    0.0914158  0.980823   0.266225  -0.054247   0.198061  
H  6.40802   -0.218731  -1.6768    -0.099973   0.416149   0.29083   
H  7.77407   -0.767662  -0.756586   0.554766   0.0790073 -0.189756  
H  7.2115     0.896237  -0.425329  -0.537744  -0.606382  -0.320394  
H  7.10389   -1.85525    1.93966   -0.434258   0.462799  -0.709657  
H  7.45694   -0.140032   1.54405    1.08039    0.208071   0.502264  
H  6.03888   -0.50727    2.39156   -0.574589  -0.164654   0.359033  
H  4.54441   -2.47122   -1.15408    0.262702   0.331425  -0.00423605
H  2.24095   -2.44092   -1.32667   -0.347395   0.231536  -0.237012  
H -0.0346486 -1.37621   -0.0759394 -1.16832    0.303605  -0.0770433 
H  0.100917   1.69845   -0.256407   0.413766  -0.0877577 -0.0180302 
H -2.28647    1.74645    1.89885    0.492064  -0.269192  -0.224424  
H -4.66374    1.85302    1.53326    0.543245  -0.426525  -0.350977  
H -4.22501    0.0594408 -2.32689   -0.127468  -0.159071  -0.300457  
H -1.78045    0.0510603 -2.0692     0.358041  -0.189127  -0.381442  
H  1.98717    0.776511   1.4874    -0.274008   0.0521878  0.0412005 
H  4.34988    0.890931   1.57647    0.0610947 -0.452133  -0.0835982 
36
Energy=-231.462252983 Properties=species:S:1:pos:R:3:forces:R:3
C -4.28401    0.88629   -1.92721    0.269302  -0.316773  -0.146626 
N -3.53175    1.19176   -0.729044  -0.0806696  0.352137  -0.0862085
C -4.28286    1.07389    0.493873  -0.318893  -0.142779   0.373238 
C -2.1681     1.02738   -0.644266   0.765844  -0.421937  -0.371776 
C -1.29962    1.9476    -1.24998   -0.895928  -0.156735   0.366371 
C  0.0423674  1.75785   -1.206      2.3606     0.441075   0.114402 
C  0.656103   0.721194  -0.502601  -0.0163907 -3.72415    1.4573   
C  1.99939    0.0175636 -0.337863   1.3156     3.2823    -1.31957  
C  2.66962   -0.695834   0.594826  -1.96631    1.50085    1.16965  
C  4.10711   -0.774732   0.884021   0.537032  -0.830173  -1.81335  
C  4.93333   -0.15124    1.83078   -0.33694   -0.313679   0.0802762
C  6.28387   -0.453104   1.88283    0.748201  -0.552565  -0.187939 
C  6.84001   -1.34879    0.954493  -0.766731   0.18501   -0.157324 
N  8.24632   -1.6601     0.99776   -0.375521  -0.412078   0.390954 
O  8.5863    -2.82592    0.978581  -0.249101   0.144142  -0.279221 
O  8.99198   -0.724467   1.11692    0.554545   0.567243   0.0507498
C  6.03015   -1.92433   -0.0348465  0.302239  -0.105401   0.75687  
C  4.67225   -1.68774   -0.0364501  1.20655    0.831061   0.755129 
C -0.211909  -0.192893   0.0992522 -1.71044    0.11545    0.0437983
C -1.58158   -0.0654524  0.0121413 -0.299426  -0.180887   0.116978 
H -5.25899    1.37353   -1.83864    0.280784   0.298075  -0.462656 
H -4.48081   -0.178197  -1.8664    -0.231861  -0.671411  -0.551778 
H -3.76207    1.08821   -2.90294   -0.416434   0.151233   1.2199   
H -3.92402    0.413064   1.32197    0.102294   0.423969  -0.930283 
H -4.3498     2.08745    0.833869   0.0197213  0.697666   0.975077 
H -5.30181    0.806112   0.271866  -0.403984  -0.497168  -0.0691637
H -1.65291    2.86218   -1.70829   -0.266869  -0.291724  -0.0791416
H  0.635657   2.55606   -1.63467    0.344955  -0.171424  -0.171245 
H  2.56784    0.512063  -1.13476    0.97768   -0.35386    0.251084 
H  2.12018   -1.18763    1.39804   -0.292225   0.244389   0.0670386
H  4.60252    0.519179   2.61557   -0.488684  -0.0415043 -0.367773 
H  6.93757   -0.0636065  2.68118   -0.49371   -0.0740181 -0.591812 
H  6.47392   -2.60898   -0.72708    0.16151   -0.202114  -0.257199 
H  4.05724   -2.16073   -0.760312  -0.356842  -0.214613  -0.374987 
H  0.164928  -1.06796    0.596948   0.0611309 -0.0274099  0.0610559
H -2.18757   -0.882584   0.41036   -0.0410332  0.467808  -0.0318194
36
Energy=-231.668848857 Properties=species:S:1:pos:R:3:forces:R:3
C  6.07366    2.44798    2.33474    0.0511916 -0.0797647  0.0364331
N  5.16425    2.67548    1.23141    1.06596    1.15483    1.04358  
C  5.79407    3.29077    0.0944549  0.227771  -0.31234   -0.772359 
C  4.04015    1.90245    1.051     -0.552629  -0.78355   -0.150473 
C  2.89559    2.11413    1.83402    1.07605    0.390101  -0.311907 
C  1.80605    1.32022    1.68748   -2.31078   -0.752971  -0.29652  
C  1.69877    0.322076   0.718813   1.17766   -0.974497  -2.25003  
C  0.747582  -0.718107   0.193253  -2.47257    0.555927   2.01427  
C -0.149805  -0.656141  -0.816154  -0.302843   2.5878    -0.552946 
C -1.4754    -1.26226   -1.05015    1.48036   -2.14965    0.783976 
C -2.70499   -0.794606  -1.53712    0.313724   0.0921487 -0.303834 
C -3.7515    -1.67673   -1.74796   -0.14657   -0.619757  -0.168061 
C -3.60003   -3.03612   -1.42784    0.121324   0.766936  -0.070002 
N -4.69141   -3.9469    -1.66254    0.168594   0.77249    0.185746 
O -5.68661   -3.53803   -2.22601    0.175747   0.0564003 -0.0466697
O -4.54844   -5.06093   -1.23345   -0.0699686 -0.968844   0.141684 
C -2.39434   -3.4962    -0.879619  -0.294898   0.103987  -0.434471 
C -1.3262    -2.63535   -0.745847  -1.92617   -0.024686  -0.116702 
C  2.84035    0.114402  -0.0589417  1.04482    0.539915   0.219599 
C  3.98745    0.858636   0.114594   0.406844   0.0296899  0.0933255
H  5.77997    3.08027    3.17724   -0.0613935 -0.485269   0.36941  
H  7.01421    2.85227    1.9777     0.389205  -0.211752   0.346967 
H  6.24105    1.37073    2.61175   -0.459129   0.905484  -0.124607 
H  6.80807    3.73924    0.242388  -0.996976  -0.537147   0.213379 
H  5.83818    2.51499   -0.642841   0.710758  -0.402494  -1.06748  
H  5.16114    4.03853   -0.352217  -0.405229   0.651997   0.101322 
H  2.81126    2.94366    2.524      0.380327  -0.148878   0.0171919
H  0.945039   1.60415    2.27987   -0.204001  -0.34704    0.0534753
H  0.610257  -1.47239    0.977417  -0.29677   -0.0609672 -0.225158 
H -0.0319395  0.0926919 -1.5999     0.48949    0.572575   0.36624  
H -2.91541    0.220347  -1.85396    0.539591   0.0694315  0.285591 
H -4.692     -1.36052   -2.2295     0.614648  -0.10658    0.462713 
H -2.29916   -4.53688   -0.649865  -0.0150677 -0.353004   0.0935042
H -0.402105  -2.99865   -0.371689   0.43972   -0.193128   0.124485 
H  2.88189   -0.683596  -0.777919  -0.13549   -0.116616  -0.185762 
H  4.87121    0.557467  -0.452654  -0.223292   0.379227   0.124094 
36
Energy=-231.940383336 Properties=species:S:1:pos:R:3:forces:R:3
C  6.17901  -1.78206    2.09136   -0.0476302   -0.00802289  0.178203 
N  4.97934  -1.46361    2.8364     1.28074     -1.62168     0.468801 
C  5.24732  -0.939394   4.14846    0.0800253    0.820362    0.228752 
C  3.8007   -1.13792    2.20517   -0.683177     0.480645   -0.639931 
C  2.98777  -2.13831    1.65173    0.765242     0.118635    0.910991 
C  1.851    -1.81152    0.988522  -1.74404     -0.203859   -0.37278  
C  1.362    -0.509249   0.883254   2.10044      1.09959    -1.56742  
C  0.335881 -0.0223132 -0.0636064 -2.28617     -0.279805   -0.216556 
C  0.222067  0.476482  -1.31512    2.08165     -1.07924     0.472605 
C -0.878259  0.871905  -2.20114   -1.57775      0.229728    1.44966  
C -1.51183   0.0691721 -3.16132   -0.161931     0.048228    0.225926 
C -2.71109   0.472249  -3.7244    -0.769296     0.628073   -0.19829  
C -3.27207   1.71078   -3.37126    0.92085     -0.275471    0.419761 
N -4.51856   2.13766   -3.95463   -0.435527    -0.473725    0.305671 
O -5.52403   2.08744   -3.27524    0.394594     0.144486    0.04591  
O -4.48174   2.46159   -5.11193    0.0223178    0.239244   -0.584651 
C -2.60888   2.54568   -2.46076   -0.471034    -0.572738   -0.36824  
C -1.45835   2.10994   -1.83922   -0.215777    -0.795455   -1.18368  
C  2.17412   0.484008   1.43564    0.267048    -0.0605903  -0.0194419
C  3.37004   0.189077   2.0542     0.215236    -0.0904984   0.281137 
H  6.04262  -2.72874    1.56124   -0.000891671  0.364838   -0.449812 
H  6.91424  -1.98065    2.86309    0.429696    -0.0279223  -0.147448 
H  6.57123  -0.95067    1.44314   -0.486111    -0.677491    0.260656 
H  6.15624  -1.3165     4.68031   -0.765916     0.0617735  -0.854171 
H  5.3199    0.118896   3.99967    0.660304     1.20195     0.574444 
H  4.40435  -1.05209    4.80873   -0.481615    -0.504417    0.212712 
H  3.19348  -3.19224    1.78673    0.384906     0.180517   -0.0306285
H  1.25015  -2.65094    0.661068  -0.146785     0.169962   -0.421067 
H -0.573657 -0.173561   0.530172  -0.642418     0.219833   -0.661809 
H  1.11707   0.639774  -1.91613    0.567133    -0.281022    0.372708 
H -1.18961  -0.917475  -3.47356    0.437968     0.199566    0.377546 
H -3.2872   -0.182836  -4.39921    0.553392     0.402731    0.346789 
H -3.05817   3.48148   -2.20136   -0.0953606    0.3271      0.0941318
H -0.984486  2.72742   -1.11805    0.274121     0.254283    0.448833 
H  1.92113   1.52395    1.33581   -0.242714     0.171384   -0.11848  
H  3.99911   1.02967    2.35617   -0.181513    -0.410988    0.159162 
36
Energy=-232.837982611 Properties=species:S:1:pos:R:3:forces:R:3
C  1.56143  -4.87266   0.003859 -0.119577    1.36068    0.0509821
N  0.146032 -4.68699  -0.167063  0.275111   -3.48927    0.633764 
C -0.662731 -5.79933  -0.648099  0.842825    0.21163   -0.748924 
C -0.352123 -3.43643  -0.21593  -1.12342     2.59668   -1.4775   
C -1.01958  -2.81559   0.847521  0.54824    -1.71601   -0.997664 
C -1.37764  -1.52147   0.773004 -0.967648    1.2149    -0.0165111
C -1.25766  -0.72201  -0.380419  0.335868   -1.02462    0.611781 
C -1.60045   0.655213 -0.44921  -0.827515    1.20637   -0.635796 
C -1.74303   1.535     0.579344  0.744603   -1.28319   -0.325447 
C -2.07748   2.91792   0.520595  0.00241519 -0.0550135 -0.132328 
C -2.47509   3.54801  -0.659924 -0.390642    0.0776938 -0.458797 
C -2.77596   4.88476  -0.623462  0.16426     0.800711  -0.0228597
C -2.58735   5.65259   0.528438  0.111556   -0.440391   0.260918 
N -2.76534   7.07222   0.502088  0.18898     0.20495    0.536263 
O -3.2412    7.58307  -0.491111 -0.0371249  -0.116798  -0.114713 
O -2.40774   7.70474   1.48957  -0.17387    -0.354963  -0.394605 
C -2.16775   5.01233   1.70925  -0.173       1.46942    0.223757 
C -1.9614    3.67648   1.70462   0.427312   -1.08889   -0.0680461
C -0.769419 -1.40296  -1.49308   0.395512    0.978496  -1.02013  
C -0.323078 -2.68732  -1.42609   0.881235   -0.762504   1.33057  
H  2.07441  -4.08438  -0.55185   0.380826   -0.107102  -0.340392 
H  1.96035  -5.83745  -0.252505 -0.251558   -0.25283   -0.110565 
H  1.72112  -4.62982   1.04005   0.747407   -0.271327   0.801052 
H -0.844489 -5.59263  -1.68507  -0.156021   -0.246979  -1.25643  
H -0.195963 -6.80845  -0.597272 -0.175959    0.976744   0.448134 
H -1.63449  -5.77278  -0.225947 -0.805542   -0.253363   0.976722 
H -1.32383  -3.45241   1.63996   0.115173   -0.122033   0.889829 
H -1.93769  -1.19403   1.61643  -0.19306     0.806806   0.486851 
H -1.81103   0.970054 -1.4934    0.161309    0.0457644  0.773646 
H -1.41797   1.1842    1.55286  -0.225583   -0.0695239  0.0650391
H -2.59867   3.0586   -1.63851   0.184856   -0.0452427  0.845634 
H -3.07881   5.39399  -1.51998  -0.126677    0.142703  -0.167105 
H -1.99906   5.60756   2.61539  -0.156996   -0.217891  -0.476881 
H -1.60732   3.16107   2.59847  -0.213265    0.212368  -0.208935 
H -0.612838 -0.892707 -2.45869  -0.353426   -0.0363114  0.569524 
H  0.227817 -3.09082  -2.24539  -0.0366053  -0.351653  -0.530828 
36
Energy=-232.365166225 Properties=species:S:1:pos:R:3:forces:R:3
C -1.21224    -3.84657    -4.13086    0.506974    0.857938   0.861462  
N -2.10667    -2.73899    -3.92981   -1.38874    -0.508563  -1.96934   
C -2.94502    -2.25004    -5.02184   -0.617558   -0.493277   0.635068  
C -1.88639    -1.88938    -2.90801    1.38615     2.72985    1.59901   
C -2.60612    -1.90378    -1.7065     0.272879   -0.486126  -1.9577    
C -2.24819    -1.11091    -0.680937  -0.141279    1.38729    1.18632   
C -1.24824    -0.120986   -0.744524  -0.295617   -0.33667   -0.989315  
C -0.808713    0.771959    0.276009   0.125965    0.561049   1.25901   
C -1.31828     0.792133    1.53784    1.14162    -1.18912   -1.55919   
C -0.804301    1.55442     2.63165   -0.468124    0.522587   0.417137  
C  0.522732    1.93213     2.84389    0.0896561   0.0725516 -0.6704    
C  0.820466    2.70514     3.93594    0.0311387   0.24266    1.25016   
C -0.141522    3.02726     4.89658   -0.584251   -0.549299  -0.835952  
N  0.209566    3.70685     6.10606    0.734357    0.168553   1.0278    
O -0.00409024  4.89884     6.19188   -0.169336   -0.291568  -0.203531  
O  0.739507    3.04367     6.99061   -0.414202    0.279554  -0.768274  
C -1.47342     2.62581     4.68396    0.33536     0.963399   1.47534   
C -1.79197     1.94515     3.56044   -0.0422335  -0.905502  -0.682784  
C -0.667957    0.0176859  -2.00314    1.17937     0.550018  -0.0528603 
C -0.951322   -0.823566   -3.03527   -0.372937   -1.68704    0.03799   
H -0.191431   -3.46268    -4.06842    0.488439   -0.153365  -0.391851  
H -1.345      -4.42464    -5.02747   -0.341884    0.0957536 -0.204927  
H -1.33953    -4.44055    -3.24252   -0.00624054 -0.901394   0.252568  
H -3.78262    -2.9176     -4.95971   -1.28586    -0.23718   -0.219111  
H -3.35261    -1.21552    -4.97254    0.899446   -0.655215   0.264936  
H -2.52429    -2.48287    -5.96631    0.80051     0.365577  -1.02095   
H -3.50045    -2.47495    -1.70773   -0.363163   -0.711232   0.429063  
H -2.91771    -1.16779     0.144138  -0.0511237   0.0997919  0.927845  
H -0.0107874   1.48533    -0.0210046 -0.703824   -0.476539   0.283498  
H -2.01622    -0.00175407  1.78091   -0.276275    0.402544   0.04899   
H  1.37295     1.68503     2.1893    -0.846852   -0.0775253  0.134094  
H  1.83528     3.0041      4.12449    0.227391    0.0894686 -0.00821551
H -2.23426     2.85746     5.43981    0.372711   -0.0285078 -0.355467  
H -2.81091     1.59671     3.38627    0.297989    0.244448   0.0775522 
H  0.138649    0.7471     -2.18921   -0.559349   -0.17372    0.340512  
H -0.334915   -0.806599   -3.9055     0.0388908   0.228806  -0.618487  
36
Energy=-231.2505975 Properties=species:S:1:pos:R:3:forces:R:3
C -3.97329   4.41656    1.53958  -0.997799   -0.28182    -0.687626
N -4.53885   3.11086    1.75517  -0.65924     0.753142    0.725876
C -5.50142   2.85733    2.82446  -0.307355   -0.134116   -0.89118 
C -3.83567   2.05628    1.29929   2.37604    -2.95357     0.217562
C -4.16669   1.33122    0.147521 -0.682702    1.16178     1.84221 
C -3.34892   0.371132  -0.319393  0.503395   -1.75518    -0.26319 
C -2.19518  -0.0908808  0.343437  0.873615    2.69707    -0.914445
C -1.11036  -0.77859   -0.400565 -0.242902   -2.30247     0.167801
C  0.174799 -0.615812  -0.817879 -2.01986     1.19092     3.46457 
C  1.14996  -1.65374   -1.07853  -0.25751    -0.565799   -1.65144 
C  2.11122  -2.2771    -0.280958 -0.740607    0.508846    0.569599
C  2.93525  -3.21156   -0.852387  0.829405   -0.346281   -0.937669
C  2.91572  -3.4721    -2.22488  -0.674726    0.834133    0.293474
N  3.89207  -4.33109   -2.82216   0.1583     -1.15045    -0.622138
O  5.05326  -3.97811   -2.85211  -0.367012    0.147882    0.27267 
O  3.48885  -5.38962   -3.29121   0.097471    0.759057    0.280686
C  1.95576  -2.82463   -3.02463   1.14754    -1.34349    -0.903633
C  1.07654  -1.97324   -2.45088  -0.257557    0.568495    0.468763
C -1.97878   0.503547   1.58437   1.58961    -0.385923    0.17622 
C -2.74128   1.53322    2.04443  -1.08095     1.04924    -0.825247
H -3.43449   4.42003    0.589311  0.194539   -0.19785     0.223816
H -3.36779   4.84173    2.31951   0.347457    0.0872307   0.53986 
H -4.86256   4.99414    1.35579  -0.213059    1.11224     0.139278
H -6.42995   2.88528    2.2877   -1.22352    -0.382267   -0.136788
H -5.4728    1.8872     3.36929   0.665155    0.745929   -0.457552
H -5.57579   3.69235    3.47288   0.435414    0.604953    1.02061 
H -5.13722   1.50234   -0.245986 -0.390833    0.302536   -0.756868
H -3.7503   -0.148228  -1.15689   0.370032   -0.429527   -0.885365
H -1.61017  -1.76675   -0.487322  1.07273    -0.225549   -0.593299
H  0.625438  0.347174  -0.603303 -0.00638913  0.264944   -0.136532
H  2.26012  -2.10621    0.796559 -0.464391    0.203508   -0.672883
H  3.68708  -3.70121   -0.260982  0.104586   -0.116009    0.174064
H  1.9422   -3.00763   -4.10637   0.0304996   0.00185097  0.506537
H  0.342292 -1.43616   -3.05288   0.230607   -0.307833    0.142069
H -1.10331   0.243796   2.20354  -0.379224   -0.153687   -0.525463
H -2.41176   2.08604    2.89493  -0.0607529   0.0380584   0.635657
36
Energy=-231.661316461 Properties=species:S:1:pos:R:3:forces:R:3
C  1.6408    3.09339   3.55438  -1.13444   -0.395987  -0.691513 
N  1.92195   1.69551   3.37008   2.24257    1.26537    2.47899  
C  3.20529   1.1787    3.82752   0.100824   0.427975  -1.06657  
C  1.18862   0.990246  2.48732  -0.596397  -1.50573   -2.93159  
C  0.164573  0.105235  2.84779   2.05218    0.965187   0.50788  
C -0.610601 -0.468017  1.91022  -0.465149  -1.21882   -0.961058 
C -0.399528 -0.362169  0.521642 -0.643744   2.17107    1.65342  
C -1.46621  -0.738483 -0.392653 -0.565791  -1.98173   -2.08937  
C -2.6292   -0.241035 -0.89491   1.38428    2.05086    1.10885  
C -3.54619  -0.523507 -1.99038   0.957807  -2.20048    0.319386 
C -4.93708  -0.410456 -1.95348   0.0637273  0.679999   0.356309 
C -5.67113  -0.986017 -2.95779  -0.324745  -0.515061  -0.754105 
C -5.07764  -1.77344  -3.94761   0.574114   0.237951   0.293637 
N -5.87455  -2.48496  -4.89968   0.0944028 -0.649859  -0.253579 
O -6.94938  -2.02196  -5.22251   0.0288506  0.140313   0.182912 
O -5.43241  -3.54519  -5.32806  -0.0329816  0.640615   0.238457 
C -3.67601  -1.89763  -3.96586  -0.733489  -0.756777  -1.3121   
C -2.93872  -1.25348  -3.0339    0.451353   0.231488   0.666831 
C  0.737461  0.36412   0.175461 -0.521544   0.107042  -1.67917  
C  1.49265   1.02274   1.09699  -0.406857   0.590724   1.70548  
H  1.26178   3.49215   2.61063   0.21213    0.375799  -0.203408 
H  2.44103   3.70536   3.92964   0.327905  -0.152469   0.0908525
H  0.790526  3.0879    4.21406  -0.467753   0.755154   0.784353 
H  3.63604   0.689253  2.97548   0.799969  -0.309319  -0.775963 
H  3.9534    1.92091   4.18562  -1.01349   -0.319736  -0.0997716
H  3.05597   0.381654  4.50992  -0.12091   -0.507268   1.28933  
H  0.126662 -0.168547  3.87232  -0.559201   0.041984   0.714274 
H -1.30157  -1.17035   2.31212  -0.952384  -0.314487  -0.22498  
H -1.09334  -1.73393  -0.714896 -0.923226   0.0352823 -0.492555 
H -2.87087   0.778042 -0.612883  0.0842507  0.271053   0.925399 
H -5.51697   0.131626 -1.19039   0.769856  -0.287296  -0.204308 
H -6.74355  -0.917982 -2.94893  -0.231463   0.0477747 -0.0361129
H -3.19977  -2.52767  -4.7275   -0.314901   0.301446   0.296646 
H -1.85313  -1.3575   -3.0081   -0.389646   0.0600494 -0.111982 
H  1.01319   0.536078 -0.878902 -0.353823  -0.346925   0.430679 
H  2.22189   1.727     0.765685  0.607716   0.0648142 -0.155542 
36
Energy=-231.579185657 Properties=species:S:1:pos:R:3:forces:R:3
C -6.47113  -0.19767   -1.9875    -0.461379  2.25909    -0.462353  
N -5.98707   0.602897  -0.890845  -2.00784   0.173592    1.37765   
C -6.5731    1.85668   -0.426262  -1.18072  -1.46621    -0.501783  
C -4.73423   0.344889  -0.468639   3.59952   0.323871    0.492642  
C -4.42958  -0.4364     0.653253  -1.14313   1.42926    -1.15655   
C -3.15608  -0.757694   0.942232   2.42556  -0.316964    0.926968  
C -2.02879  -0.251043   0.266638   1.20239   0.419049   -2.29392   
C -0.569742 -0.630795  -0.0233442 -0.140606 -1.16826     2.94161   
C  0.514796  0.183406   0.0912294 -2.32742   0.618753    0.0112346 
C  1.9036   -0.0445012  0.348972   0.390146 -1.27253    -0.419674  
C  2.63359  -0.933787  -0.441607   0.198358 -0.147294   -0.359155  
C  3.92575  -1.22196   -0.0865848  0.81806  -0.351052    0.449894  
C  4.48997  -0.742777   1.09834   -0.516489  0.306854    0.0116259 
N  5.78634  -1.17526    1.52275    0.158399  0.0960148   0.597474  
O  6.50646  -1.73485    0.72141   -0.124868  0.00487097 -0.116131  
O  6.0962   -0.970286   2.69111   -0.227577 -0.00265021 -0.580038  
C  3.73967   0.138163   1.89916    1.38901  -0.313756    0.514159  
C  2.499     0.502443   1.50533   -1.47034   0.302452   -0.42266   
C -2.33348   0.676986  -0.72634    0.314935  0.600906   -0.829751  
C -3.6132    0.959127  -1.09515   -1.59676  -0.833796    0.0209339 
H -7.41039   0.276004  -2.28205   -0.263538 -0.432256   -0.0899856 
H -6.60007  -1.25956   -1.88042    0.15772  -0.270811    0.613338  
H -5.77804   0.049803  -2.7727     0.361832 -0.643587   -1.0887    
H -7.52516   1.85511   -0.920867  -0.999766  0.187553   -0.00713116
H -6.77638   1.9434     0.664584   0.587439 -0.291575   -0.59886   
H -6.09798   2.71527   -0.82668    1.06164   0.911259    0.0159212 
H -5.23859  -0.644786   1.30758   -0.404123 -0.698001    0.348407  
H -3.05784  -1.29361    1.85623    0.609757 -0.737443    0.441818  
H -0.456824 -1.73342    0.0491956  0.283763  0.689205   -0.206349  
H  0.308949  1.24807    0.115192  -0.353258  0.211691    0.259344  
H  2.27265  -1.42013   -1.36118   -0.209702  0.54342     0.667636  
H  4.50661  -1.90791   -0.675524   0.198418 -0.105029   -0.141899  
H  4.16527   0.506969   2.8408    -0.131869 -0.190504   -0.500258  
H  1.8856    1.16011    2.12276    0.246323 -0.123381   -0.194327  
H -1.54531   1.14214   -1.34253   -0.302252 -0.301871    0.541433  
H -3.7875    1.51252   -1.99009   -0.14163   0.589117   -0.26258   
36
Energy=-231.137846999 Properties=species:S:1:pos:R:3:forces:R:3
C -3.33797    5.03533  -1.15325   -0.927003  -0.363937   0.627171  
N -2.98389    4.57719   0.16393   -1.32907    1.9436     0.204872  
C -2.58492    5.52095   1.19979    0.486683   0.341694  -1.26055   
C -2.66477    3.27593   0.302907   2.23155   -2.62923    0.506825  
C -3.51155    2.31694   0.873138   0.914044   2.02215    0.0134406 
C -3.17952    1.01379   0.863755   0.616717  -2.33336    0.471322  
C -1.93913    0.506042  0.430696   1.67327   -0.199185  -2.83431   
C -1.45875   -0.819359 -0.190721  -2.01882   -0.695587   2.65733   
C -0.220231  -1.37538  -0.286557  -0.74744    2.34051    2.41438   
C  0.157372  -2.75567  -0.0512911 -0.488335  -0.689426  -1.89636   
C  0.726322  -3.41944   1.03703   -0.331688   0.93438    0.316299  
C  1.03315   -4.74927   0.909852   0.328112  -0.988117  -0.522215  
C  0.898813  -5.42475  -0.305752  -0.158081   0.864844  -0.332096  
N  1.377     -6.76404  -0.466102  -0.294629  -0.921264   0.500938  
O  2.08694   -7.03554  -1.41274   -0.219548   0.375222   0.0319966 
O  1.01557   -7.58254   0.372062   0.268571   0.554551  -0.273651  
C  0.342037  -4.74211  -1.40317    0.542261  -1.72415   -0.393804  
C -0.0518327 -3.45732  -1.25742   -0.0586141  0.52806    0.151468  
C -1.02943    1.48737   0.0440238  0.950139   0.260916  -0.521696  
C -1.36463    2.80448  -0.0345671 -1.35578    0.822171  -0.274118  
H -3.70102    4.189    -1.74083    0.343869  -0.0322352 -0.00980156
H -2.6022     5.59157  -1.70545    0.541884   0.264732  -0.168837  
H -4.21506    5.62177  -0.941192  -0.466639   0.904776  -0.569719  
H -1.51796    5.59801   1.11774    1.15894    0.581524   0.00234212
H -2.99109    6.55294   1.10589   -0.172968  -1.00784   -0.0972792 
H -2.72048    5.11097   2.16767   -0.796709  -0.344564   0.866472  
H -4.34751    2.69422   1.40688   -0.880346  -0.0679289  0.0142769 
H -3.87367    0.40231   1.38957   -0.426811  -0.972462  -0.0647255 
H -2.36601   -1.46018  -0.194524   0.807606  -0.234549  -0.232064  
H  0.616218  -0.694837 -0.169632   0.153215   0.144547   0.100209  
H  0.935214  -2.97465   2.02239   -0.287112   0.154815  -0.776564  
H  1.47723   -5.28118   1.73121    0.0270362 -0.108406   0.205172  
H  0.248006  -5.25658  -2.3677     0.0628544  0.149537   0.480264  
H -0.458594  -2.89686  -2.10029    0.0416856 -0.322792   0.267292  
H -0.0245317  1.2272   -0.329832  -0.634641  -0.0169402  0.34358   
H -0.705151   3.4813   -0.529077   0.445798   0.463943   0.0521326 
36
Energy=-231.166398062 Properties=species:S:1:pos:R:3:forces:R:3
C -6.73493   1.10734    0.0984523   0.211297  -0.898998   0.678129 
N -5.77959   1.36256    1.14301    -1.10008    0.830382   1.18163  
C -5.94705   2.44333    2.10768    -1.44851   -0.387158  -0.931133 
C -4.54013   0.853837   1.00379     3.42313   -0.0497539 -0.787901 
C -4.06819  -0.264983   1.70192    -1.1119     1.89207   -0.126983 
C -2.8646   -0.794331   1.41963     2.41167   -0.874935  -0.121988 
C -1.92707  -0.226563   0.53499     0.498586   0.916252  -2.76058  
C -0.761082 -0.678691  -0.359772    0.155931  -2.0468     2.73884  
C  0.426264 -0.0440373 -0.559012   -0.0811081  1.65671    2.16169  
C  1.81708  -0.489451  -0.603913   -1.57954   -1.31874   -1.89237  
C  3.02009   0.195348  -0.423492   -0.540453   0.611273   0.469551 
C  4.19133  -0.431384  -0.761388    0.659211  -0.674575  -0.364018 
C  4.20625  -1.68268   -1.38271    -0.68987    0.0737593  0.174214 
N  5.42702  -2.25649   -1.86045     0.30848   -0.221811  -0.696442 
O  6.39738  -2.25321   -1.13089    -0.152493   0.196141   0.106065 
O  5.43305  -2.70586   -3.00112    -0.271527   0.154774   0.690036 
C  2.98697  -2.35758   -1.57811     1.24195   -0.931944  -0.570193 
C  1.83566  -1.78622   -1.15967    -0.192859   0.0540805  0.0455796
C -2.32804   0.990849  -0.0101817   0.134963   0.859343  -0.753711 
C -3.5706    1.50866    0.192785   -1.54221   -0.653792   0.280796 
H -6.31694   0.374458  -0.595451    0.162869   0.30443   -0.0782074
H -7.12259   1.95598   -0.43559    -0.0474038  0.550921  -0.144936 
H -7.50497   0.576669   0.630985   -1.20308   -0.123642  -0.215767 
H -6.51003   3.17934    1.56691    -0.776007   0.761536  -0.129159 
H -6.53557   2.19196    3.01831     0.55033   -0.209382  -0.410672 
H -5.04254   2.94981    2.32809     1.0617    -0.0980679  0.52067  
H -4.65551  -0.578446   2.52827    -0.39956   -0.712405   0.294579 
H -2.59808  -1.59477    2.06809     0.534426  -0.904606  -0.0237312
H -0.844032 -1.77703   -0.503172    0.240534   0.624938  -0.0657048
H  0.452093  1.00824   -0.29727    -0.476904   0.388004   0.142068 
H  3.12581   1.20687   -0.00151524 -0.542233  -0.562549  -0.262322 
H  5.13007   0.0767233 -0.63741     0.191759   0.0955333  0.0965947
H  2.98431  -3.33276   -2.08096     0.107311   0.442919   0.232218 
H  0.874719 -2.27498   -1.32612     0.562711   0.0504197  0.0379815
H -1.69463   1.53724   -0.72958    -0.186419  -0.42888    0.527537 
H -3.89794   2.32783   -0.406674   -0.114705   0.634544  -0.0423695
36
Energy=-231.169104157 Properties=species:S:1:pos:R:3:forces:R:3
C -5.3438     0.0837454 -3.95218   1.20908   -1.45293    -0.401455 
N -3.97239    0.518361  -4.00892  -0.572295   0.5385     -1.78374  
C -3.24084    0.609178  -5.27013  -0.159193   1.00144     0.535591 
C -3.2454     0.483269  -2.87548   2.3655    -1.10361     2.40494  
C -2.99524    1.60069   -2.06884  -0.464604  -1.11963    -1.95743  
C -2.36973    1.46856   -0.885708  1.83542   -0.147491    2.13964  
C -1.79506    0.272938  -0.412263 -0.372507  -2.09183    -0.723221 
C -1.22408   -0.367648   0.823668  0.748181   2.84906     1.47388  
C  0.0955795 -0.227901   1.12573  -2.66794    1.77392    -1.10758  
C  0.656259  -0.176531   2.4511    0.86734   -1.63044     0.634261 
C  0.533707   0.774317   3.46579  -0.758701   0.083309   -0.639648 
C  1.18506    0.558408   4.65233   1.13082   -0.215188    0.666458 
C  2.05297   -0.521625   4.83197  -0.380049  -0.205163   -0.954979 
N  2.84434   -0.656493   6.01669   0.462679   0.572169    0.863013 
O  2.72756   -1.65884    6.6916   -0.0167974 -0.00673453 -0.412184 
O  3.58692    0.27594    6.30343  -0.572261  -0.47459    -0.347878 
C  2.18516   -1.46514    3.79629   0.935211  -0.415625    1.60392  
C  1.47132   -1.30932    2.65909  -0.204201   0.43961    -0.691799 
C -1.88037   -0.789977  -1.30837  -0.145176  -0.96562    -0.186279 
C -2.57745   -0.708309  -2.47487  -1.42956    0.916761   -0.685426 
H -5.41548   -0.723165  -4.68505  -0.604892  -0.0657729  -0.30299  
H -6.12824    0.803101  -4.10337  -0.0307592  0.610339   -0.0802105
H -5.41891   -0.403531  -2.99558  -0.609794  -0.0209784   0.578969 
H -3.33024    1.65414   -5.49624   0.505117   1.07529    -0.634232 
H -2.15508    0.365577  -5.29443  -0.940689  -0.305629    0.521273 
H -3.78447    0.148284  -6.05452  -0.294365  -1.06095    -0.639475 
H -3.21559    2.54432   -2.50136  -0.505098   0.70643     0.191215 
H -2.18032    2.39996   -0.407305  0.0829397  0.406551    0.971502 
H -1.94983   -0.685411   1.6022    0.563871   0.176848   -0.659402 
H  0.720875   0.186159   0.342133  0.122817  -0.0980253  -0.0271563
H -0.0712446  1.69294    3.41493   0.221119  -0.713525   -0.420387 
H  1.11122    1.27824    5.44679  -0.0715013  0.141379    0.169068 
H  2.87715   -2.30775    3.91876  -0.340829   0.373102    0.0439584
H  1.57829   -2.01002    1.82989  -0.0503511  0.142436    0.368818 
H -1.48271   -1.78834   -1.05856  -0.0255049  0.663965    0.0271751
H -2.78595   -1.60054   -3.02076   0.166968  -0.377376   -0.538204 
36
Energy=-231.568631355 Properties=species:S:1:pos:R:3:forces:R:3
C -2.92256  -5.45166  -0.511594    1.03686    0.791136   -0.113805 
N -3.40398  -4.37178   0.306475   -2.60983   -2.20581     0.525627 
C -4.79943  -4.39434   0.733298    0.732147   1.04138     0.0648868
C -2.73569  -3.20224   0.305151    0.641653   3.33845    -1.0191   
C -1.88446  -2.78378   1.33576    -1.84449   -1.21891    -0.913373 
C -1.15118  -1.66352   1.20982     0.995946   2.61804     0.0343346
C -1.25809  -0.751718  0.141601   -0.879674  -0.304846   -1.74527  
C -0.581242  0.435825 -0.47845     1.97979    1.50517     2.56453  
C -0.820796  1.68617   0.00272861 -0.817881  -1.36564     0.955911 
C -0.137044  2.96338   0.096946    1.03874   -0.422172   -1.96933  
C -0.642439  4.16697  -0.397706   -0.552496   0.0555632   0.3264   
C  0.201202  5.24234  -0.500644    0.696297   0.61742    -0.0941004
C  1.56851   5.13596  -0.233867   -0.184525  -0.56933     0.204817 
N  2.45466   6.2299   -0.49031     0.655986  -0.11057    -0.0782483
O  1.98134   7.32806  -0.699768   -0.155669  -0.0841447   0.0245363
O  3.65736   5.99228  -0.501738   -0.633506   0.0369021   0.0876275
C  2.07281   3.91304   0.24621     1.09713    1.2137      0.0263811
C  1.22843   2.87573   0.441347   -0.641135  -0.927459   -0.0709814
C -2.24605  -1.07782  -0.7845     -0.222934  -0.00501633 -0.993669 
C -2.94547  -2.24434  -0.726801    0.326443  -1.72407     0.585419 
H -2.37285  -5.02517  -1.35377    -0.137617  -0.131848   -0.446896 
H -3.65096  -6.16314  -0.856443   -0.365301   0.022927    0.0866971
H -2.17008  -5.90884   0.107213    0.459032  -1.02036     0.111012 
H -4.79636  -3.78971   1.61957    -0.310085   0.72123     0.58518  
H -5.58664  -3.98124   0.0636469   0.573615  -0.390303   -0.106417 
H -5.0373   -5.35852   1.10345    -0.365178  -1.10392    -0.219562 
H -1.95197  -3.32862   2.24386     0.542405  -0.462565    0.544843 
H -0.602759 -1.42247   2.08924     0.898225   0.454988    0.284112 
H  0.30392   0.238858 -1.11992    -0.836035   0.10583     0.321515 
H -1.64236   1.77534   0.705248   -0.586416  -0.461648    0.0295076
H -1.68599   4.34997  -0.697606    0.569741  -0.601806    0.231064 
H -0.162295  6.17816  -0.883908   -0.0592664  0.231307   -0.0529391
H  3.14761   3.81206   0.442291   -0.511181   0.149337   -0.0863853
H  1.59875   1.90858   0.784087   -0.0932329  0.345228   -0.0685739
H -2.42695  -0.456214 -1.6779      0.179846  -0.0960993   0.634702 
H -3.53566  -2.53992  -1.56457    -0.617398  -0.0420791  -0.250464 
36
Energy=-231.795132394 Properties=species:S:1:pos:R:3:forces:R:3
C -5.99204    1.51067   -2.23295   0.881572   -0.527632    0.933075 
N -5.07629    0.609334  -2.87812  -1.69343    -0.207543   -1.97148  
C -5.53956   -0.279063  -3.94133   0.687447    0.600837   -0.384301 
C -3.93142    0.271312  -2.25407   2.12339    -1.83146     2.1046   
C -2.67759    0.810661  -2.56854  -2.11306    -0.549334   -0.644597 
C -1.59788    0.522752  -1.82031   1.26038    -0.708003    0.323453 
C -1.57618   -0.420304  -0.77432  -1.29725     2.25672    -0.652401 
C -0.444137  -0.468369   0.116418  1.66254    -1.4905      0.85964  
C  0.154127   0.349821   1.02467  -3.32256    -1.4347     -1.34521  
C  1.17602   -0.0422423  1.95519   1.29124     0.256515   -0.0683978
C  1.17374   -1.04452    2.92687  -0.575668   -0.246071   -0.609195 
C  2.30315   -1.23355    3.68017   0.899708    0.450628    0.856802 
C  3.40721   -0.3831     3.58124  -0.592054    0.364665   -0.747477 
N  4.51931   -0.493619   4.47512   0.289514   -0.377908    0.997083 
O  5.62944   -0.666594   4.01518  -0.259264    0.241901   -0.191587 
O  4.28036   -0.435134   5.67619  -0.0720761  -0.047655   -0.791418 
C  3.39306    0.636852   2.6118    1.56278    -0.185167    0.95336  
C  2.32038    0.768408   1.79995  -0.997273    0.212573   -0.207638 
C -2.78211   -1.09352   -0.593777  0.584899   -0.711132    1.48833  
C -3.91166   -0.766171  -1.27953  -0.446699    1.58378    -0.815154 
H -6.17986    1.12355   -1.22886  -0.605208   -0.00399043  0.344432 
H -6.91818    1.71278   -2.74001  -0.00508285 -0.142778   -0.386214 
H -5.40939    2.40269   -2.0813   -0.101907    0.892797   -0.018825 
H -5.33322    0.308568  -4.81494   0.279397    0.0423348  -1.3097   
H -5.04003   -1.26269   -4.08878  -0.314461    0.711642    0.773921 
H -6.59707   -0.348928  -3.94547  -1.04713    -0.602474    0.435025 
H -2.61819    1.34514   -3.48334   0.179082    0.83419    -0.312285 
H -0.69851    0.939217  -2.20752   0.878645    0.336138    0.372905 
H -0.0213595 -1.47193   -0.102478  0.478736    0.405206    0.807154 
H -0.376086   1.26633    1.25994   0.293562    0.265932   -0.18779  
H  0.340773  -1.73351    3.13635   0.272194    0.638413   -0.511401 
H  2.32445   -1.99469    4.43846   0.00440928 -0.197218    0.127745 
H  4.24671    1.32204    2.53663  -0.330879   -0.393853    0.0418731
H  2.27194    1.56917    1.06073   0.124844   -0.301663    0.201593 
H -2.90761   -1.8491     0.200343  0.41987     0.34438    -0.372077 
H -4.84834   -1.16467   -0.961141 -0.400206   -0.47955    -0.0938586
36
Energy=-233.772831597 Properties=species:S:1:pos:R:3:forces:R:3
C  4.07574   -4.60745   1.76903   -0.679236   -0.417035   -0.308778 
N  2.77676   -4.07696   2.14554    0.572035   -1.34709     0.520037 
C  2.01896   -4.75571   3.17546    0.328538   -0.220599   -0.0470014
C  2.3378    -2.89451   1.63284   -0.0634885   0.896373   -0.0985639
C  2.2344    -2.69227   0.246836  -0.393466   -0.108957    0.107037 
C  1.74547   -1.52695  -0.286796   0.151144    0.432766    0.338154 
C  1.42123   -0.446277  0.561851   0.212713   -0.506265   -0.416831 
C  0.95661    0.823531  0.0961107 -0.317702    0.588041    0.331679 
C  0.818602   1.23125  -1.17986    0.233384   -0.592229   -0.0681309
C  0.312937   2.48945  -1.6419    -0.0803085   0.168911   -0.122712 
C -0.440623   3.34315  -0.827042  -0.069171   -0.0781965   0.15543  
C -0.966448   4.50942  -1.31361    0.298458   -0.241843   -0.380452 
C -0.746714   4.85979  -2.64449   -0.102712   -0.011576    0.165067 
N -1.32728    6.05877  -3.11925   -0.430321    0.629973   -0.0114699
O -1.90457    6.79652  -2.33045    0.250865   -0.367099   -0.0438169
O -1.24109    6.30341  -4.30547    0.131833   -0.00632999 -0.372959 
C -0.0175983  4.03167  -3.49445    0.272344   -0.0840449   0.402232 
C  0.521708   2.87603  -2.97677   -0.239671   -0.071698    0.047866 
C  1.57064   -0.64408   1.9346    -0.231638    0.3378      0.296015 
C  2.00849   -1.8274    2.47828   -0.195705    0.281938   -0.657268 
H  4.80643   -4.41256   2.54655    0.196875   -0.00494479  0.285728 
H  4.38005   -4.08933   0.872479   0.227868    0.077486   -0.251377 
H  4.07187   -5.69854   1.55503   -0.236996    0.546971    0.188454 
H  2.62517   -5.19449   3.98029    0.1853      0.105252   -0.390059 
H  1.34144   -4.07507   3.64788   -0.425603    0.4917      0.186599 
H  1.41118   -5.54946   2.7233     0.113652   -0.122343    0.0207553
H  2.39646   -3.536    -0.393234   0.287983   -0.20223    -0.241918 
H  1.63358   -1.41738  -1.35585   -0.00282793 -0.115822    0.0739432
H  0.705707   1.5119    0.907169   0.0366414  -0.082216   -0.266463 
H  1.11858    0.525658 -1.94889   -0.00862236  0.220994   -0.0841594
H -0.669195   3.0756    0.188434   0.0911199  -0.135316    0.150287 
H -1.55744    5.14581  -0.699386  -0.278823    0.359039    0.278877 
H  0.179047   4.30024  -4.51451   -0.151199    0.175047   -0.166276 
H  1.07848    2.22723  -3.62604    0.173715   -0.144528   -0.0976145
H  1.3132     0.186782  2.58855    0.130338   -0.17348    -0.0201322
H  2.13202   -1.87786   3.53433    0.0126852  -0.278455    0.497823 
36
Energy=-233.006308776 Properties=species:S:1:pos:R:3:forces:R:3
C  1.78975    2.77423    -4.92442  -0.0163437  -0.644891  -0.366349 
N  2.47293    1.57795    -4.46319   0.271788    0.571111  -1.46655  
C  3.62329    1.08709    -5.19245   0.239963    0.895757  -0.0714474
C  2.12302    0.992983   -3.28459  -0.171819   -0.216071   1.17056  
C  0.806433   0.568371   -3.04188   0.530931   -0.456308  -0.313205 
C  0.446804  -0.0694129  -1.88184   0.329316   -0.0445784  1.19246  
C  1.39109   -0.227858   -0.844346  0.160736    1.99158   -0.468492 
C  1.18871   -0.605552    0.547433 -1.12537    -1.83941    0.42353  
C  0.729731  -0.00085158  1.65967   0.383754    0.508083  -1.70412  
C  0.392778  -0.621131    2.90627   0.0707499  -0.218104   0.691621 
C  0.0953059 -1.9847      3.01953   0.00160308  0.142409  -0.321721 
C -0.283725  -2.5327      4.21514   0.150706    0.495248   0.427034 
C -0.372903  -1.72198     5.3452    0.137293    0.117019  -0.361964 
N -0.793605  -2.31413     6.55863  -0.146116   -0.818222   1.11663  
O -0.263941  -3.35455     6.9284   -0.0856963   0.445287  -0.562139 
O -1.68227   -1.77099     7.18287   0.00784017  0.350225  -0.0525707
C -0.102626  -0.357552    5.2737    0.132663   -0.320752  -0.223174 
C  0.299945   0.166533    4.06639  -0.17623    -0.111528  -0.310325 
C  2.68451    0.238334   -1.08022   0.238656   -0.252564   0.187278 
C  3.06478    0.829345   -2.26075  -0.58925    -0.326892  -0.0455954
H  2.36176    3.66078    -4.67291   0.207581    0.331625   0.0112407
H  0.843658   2.81622    -4.40673  -0.293583    0.148696   0.0874295
H  1.58789    2.78393    -6.01778   0.217124   -0.221395   0.55572  
H  4.56517    1.06853    -4.62651  -0.193539    0.267369   0.0601081
H  3.45615    0.0848651  -5.52875  -0.253121   -0.809467  -0.19711  
H  3.76568    1.70511    -6.0878    0.0277817  -0.0444987  0.295241 
H  0.111789   0.608602   -3.85655  -0.309594    0.204081  -0.155577 
H -0.563334  -0.426595   -1.74237  -0.00906259  0.0385091  0.0296241
H  1.38346   -1.6809      0.565456 -0.0318142  -0.119111   0.665604 
H  0.590026   1.0746      1.60368  -0.0768114  -0.0131962  0.0979686
H  0.106246  -2.62446     2.15604   0.096044    0.0149858 -0.211081 
H -0.530987  -3.56424     4.29468  -0.0834405  -0.53378    0.0661628
H -0.144528   0.273681    6.14037  -0.146503   -0.0176858  0.230179 
H  0.502773   1.21861     3.99939   0.121861    0.210223  -0.0387257
H  3.4138     0.108927   -0.282948 -0.0797963   0.154726  -0.146503 
H  4.06207    1.19284    -2.34027   0.461701    0.121512  -0.291729 
36
Energy=-233.375130635 Properties=species:S:1:pos:R:3:forces:R:3
C  4.77327    -3.54053   -2.69264     0.489806  -0.0990377    0.435567  
N  5.01558    -2.27614   -2.01938     1.47946   -0.751767    -0.97728   
C  6.3543     -1.72528   -2.02743     0.0347316 -0.222176    -0.0818512 
C  3.97683    -1.5592    -1.50877    -0.767727   0.550392     0.0153432 
C  3.10168    -2.11429   -0.560833    0.334082   0.217609     0.210251  
C  2.08155    -1.39101    0.00308474 -0.225004   0.406968    -0.396077  
C  1.82359    -0.0754674 -0.439633    0.0382672 -0.867748    -0.0192343 
C  0.740886    0.728401   0.0368812  -0.60954    1.09534      0.501711  
C -0.273438    0.354906   0.840026    0.208456  -1.35813      0.83435   
C -1.31191     1.06052    1.57152     0.213544   1.4011      -1.22015   
C -2.65238     0.656122   1.58751     0.295784  -0.349541    -0.0785348 
C -3.6417      1.49157    2.03102     0.49348    0.272233     0.23983   
C -3.31236     2.76917    2.47993     0.113731   0.0606515   -0.162991  
N -4.3639      3.61797    2.89696    -0.231221   0.845115     0.425244  
O -4.12207     4.79131    3.15104     0.212029  -0.415807    -0.179194  
O -5.47295     3.13635    3.00856    -0.275513  -0.18198     -0.0481854 
C -1.99403     3.21821    2.46523     0.0639755 -0.469368     0.27526   
C -1.01342     2.35223    2.03769    -0.173313   0.0737663   -0.122792  
C  2.67259     0.449285  -1.41417    -0.0679408  0.514764    -0.00709377
C  3.72926    -0.251027  -1.94387    -0.500838  -0.0999834    0.554024  
H  4.05907    -3.41962   -3.49993    -0.150279   0.0775352   -0.251053  
H  4.35211    -4.20876   -1.95715    -0.213034  -0.620992     0.0833478 
H  5.69271    -4.01171   -3.10362    -0.492637   0.595445     0.407144  
H  6.98008    -2.04641   -2.87185    -0.41842   -0.191866     0.167562  
H  6.31454    -0.656731  -2.07347    -0.0589243  0.721101     0.0245537 
H  6.8673     -1.98607   -1.09325     0.0876033 -0.124456    -0.0389183 
H  3.3461     -3.07782   -0.161213   -0.089408  -0.40355     -0.0296089 
H  1.45301    -1.83012    0.764348    0.111399  -0.0194325   -0.0216459 
H  0.789187    1.76109   -0.317855   -0.15887   -0.132184     0.173408  
H -0.299527   -0.690441   1.13297     0.0382389 -0.291219    -0.273931  
H -2.94284    -0.303638   1.20084     0.135046  -0.250278    -0.0869882 
H -4.66203     1.19095    2.02157    -0.508708  -0.129755     0.0123798 
H -1.72341     4.19044    2.82972    -0.175631   0.245952     0.0120545 
H  0.00472946  2.69188    2.01512     0.223622  -0.000747504 -0.0115112 
H  2.47782     1.46613   -1.74938     0.0720693 -0.189747    -0.0674945 
H  4.3014      0.211679  -2.71303     0.471685   0.0918038   -0.297491  
36
Energy=-232.51372649 Properties=species:S:1:pos:R:3:forces:R:3
C -3.70752    -2.33113   -1.91321    0.0341569   0.378344  -0.716639  
N -3.13703    -0.998767  -2.0128    -1.10213    -0.229785  -1.15549   
C -3.9796      0.11595   -2.39234   -0.0552071   0.163462   0.915194  
C -1.84613    -0.770525  -1.64511    0.879828    0.0480376  0.605392  
C -0.783435   -1.47817   -2.23037   -0.0530604   0.58539   -0.105372  
C  0.526362   -1.22551   -1.91038    1.09991     0.496945   0.837553  
C  0.835384   -0.29745   -0.89234   -1.14247     1.1468     2.55491   
C  2.02297     0.124798  -0.110534   2.1344     -1.51045   -2.9582    
C  2.40772     0.593154   1.09196   -1.60711    -0.530569   1.13274   
C  3.7069      0.692384   1.7374     0.371973    0.480044  -1.92316   
C  3.98574     1.34546    2.94421   -0.649734   -0.0328319 -0.149349  
C  5.27144     1.62834    3.31888    0.0738131  -0.442131  -0.466315  
C  6.32687     1.25747    2.48774   -0.130579    0.109901   0.161699  
N  7.64004     1.58925    2.89458    0.613372    0.337018   0.421277  
O  7.82371     2.02229    4.02528   -0.317057   -0.17649   -0.296219  
O  8.53984     1.44322    2.09243    0.176278   -0.145887  -0.297888  
C  6.09371     0.62154    1.27075   -0.321369   -0.348654   0.248081  
C  4.79439     0.325811   0.92629    0.495417    0.129223   0.200075  
C -0.231628    0.366666  -0.287094  -1.10117     0.238522  -0.0162147 
C -1.54261     0.157515  -0.640844   0.39009    -0.0605567 -0.294176  
H -4.17464    -2.47562   -0.945044  -0.227617   -0.0301815  0.293165  
H -2.89159    -3.03094   -2.01004    0.134505   -0.35613    0.0218392 
H -4.45621    -2.55944   -2.70292    0.453205    0.374216   0.357531  
H -3.50759     0.883964  -3.02092    0.357633   -0.416183   0.31238   
H -4.82656    -0.240949  -2.94077   -0.479165   -0.387927  -0.330791  
H -4.36589     0.596224  -1.48459   -0.112064    0.29622   -0.0681994 
H -1.00774    -2.11742   -3.06035   -0.0119898  -0.390695  -0.102172  
H  1.32528    -1.7532    -2.41107    0.0216268  -0.0535454 -0.0283111 
H  2.77855    -0.0625093 -0.877757   1.10689     0.0139631  0.539872  
H  1.61677     0.801186   1.80636   -0.254443    0.0498391  0.0995689 
H  3.19109     1.68834    3.58139   -0.307099   -0.0346985  0.0428614 
H  5.48028     2.14441    4.22531    0.127969    0.229273   0.452477  
H  6.89765     0.309532   0.632277   0.282151    0.125721  -0.0161031 
H  4.60395    -0.15701   -0.0134491  0.00264331 -0.0965478 -0.0819361 
H  0.00781897  1.08751    0.492208  -0.31715    -0.212711  -0.195203  
H -2.29665     0.677549  -0.098596  -0.566439    0.253061   0.00512173
36
Energy=-233.176428604 Properties=species:S:1:pos:R:3:forces:R:3
C -3.01972  -3.41871    1.54944   -0.0876671   0.726      0.23752    
N -1.99506  -2.81331    2.38267   -1.12425    -0.716279   0.803627   
C -1.90968  -3.17874    3.78107    0.51618     0.100078  -0.184898   
C -1.06505  -1.98348    1.83478    0.768906    0.505906  -0.522698   
C -1.44153  -0.840204   1.11105    0.0716023   0.0578244  0.597617   
C -0.519103  0.0350601  0.596425   0.818031   -0.213664  -0.468506   
C  0.858983 -0.253235   0.701066  -0.929461   -0.975793  -0.726594   
C  1.92312   0.445818   0.0258374  0.874419    1.50007    0.326788   
C  2.06534   0.840576  -1.25375   -1.71755     0.290745  -0.776485   
C  2.90173   1.85236   -1.87892    1.30043    -0.882903   1.20733    
C  3.03443   2.09038   -3.25238   -0.442928   -0.454641   0.159895   
C  4.05084   2.8635    -3.74494    0.00434967  0.137644   0.620555   
C  4.97165   3.42994   -2.86544   -0.116609   -0.122457  -0.190095   
N  6.02339   4.20099   -3.41256    0.558435    0.312597  -0.551803   
O  6.06272   4.38529   -4.62262   -0.247573   -0.166642   0.375055   
O  6.86192   4.64175   -2.65295    0.143965    0.104622   0.308616   
C  4.88701   3.20506   -1.49355   -0.523877    0.166186  -0.0138242  
C  3.84271   2.44429   -1.01921    0.346285    0.302299  -0.252647   
C  1.21915  -1.41525    1.38362    0.481293    0.148578   0.306092   
C  0.301739 -2.26796    1.94825   -0.118645    0.643575  -0.26211    
H -3.39427  -4.32386    2.01509   -0.0247228  -0.028778   0.130115   
H -2.54795  -3.68171    0.615036   0.00379151 -0.13108   -0.458202   
H -3.88286  -2.75387    1.32745    0.354995   -0.20111    0.229267   
H -2.60946  -2.66131    4.45214    0.00841204  0.282047  -0.349864   
H -2.10921  -4.2247     3.88901   -0.139329   -0.829759   0.0847371  
H -0.887993 -3.0092     4.14342   -0.282735    0.139041  -0.0539441  
H -2.47928  -0.573987   1.10455   -0.331535   -0.0325321 -0.211231   
H -0.838858  0.931089   0.0842729  0.0292425  -0.0119995  0.000393842
H  2.66391   0.757329   0.766649   0.185085   -0.0176212 -0.260563   
H  1.32637   0.472366  -1.95915   -0.238245   -0.196039   0.0374831  
H  2.37023   1.62645   -3.95852   -0.27234    -0.150444  -0.00369324 
H  4.16333   3.02499   -4.79032    0.0598287   0.116701  -0.506716   
H  5.57496   3.65385   -0.803162   0.296496    0.0821493 -0.0601807  
H  3.77354   2.25867    0.035896   0.00624325  0.0440647  0.117529   
H  2.28187  -1.63282    1.47054   -0.201506   -0.0982894 -0.055147   
H  0.662687 -3.15351    2.41576   -0.0290192  -0.4301     0.366585   
36
Energy=-232.55792703 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83831  -0.3591    -1.2401      0.291961    0.33507    0.588878  
N  6.07892   0.210314  -0.140066    0.540883    0.06425    0.0381119 
C  6.6958    1.15888    0.763373   -0.165317    0.607042  -0.774503  
C  4.74688  -0.0492913 -0.030396   -1.16053     0.0303586 -0.226028  
C  4.26352  -1.36502    0.0580811   0.0131254   0.365386   0.424742  
C  2.93033  -1.64395    0.221172   -1.52115     0.296471  -0.116192  
C  1.98508  -0.595428   0.204403   -0.431381    2.94825   -0.731696  
C  0.510509 -0.412697   0.188783    0.0976359  -3.93184    0.742115  
C -0.463042  0.498937   0.00299938  2.16248    -0.212958  -0.318965  
C -1.87316   0.239561   0.0289692  -0.800142    0.149818   0.292584  
C -2.50682  -0.830026  -0.615323    0.508129    0.0290515 -0.00615845
C -3.86794  -0.971353  -0.587009   -0.0800164   0.472365   0.433197  
C -4.64179  -0.0367896  0.0985724   0.180945    0.182801  -0.139807  
N -6.0469   -0.195701   0.0756269  -1.04977     0.368842   0.278614  
O -6.76459   0.79287    0.161667    0.575984   -0.157959   0.0226217 
O -6.48888  -1.32357   -0.00786589  0.0828233  -0.296762  -0.15873   
C -4.05409   1.05164    0.738693    0.220947   -0.319749  -0.0158544 
C -2.68217   1.15979    0.71715    -0.0175969  -0.0106303 -0.360549  
C  2.474     0.704201   0.0709531   1.04967     0.685981   0.0426426 
C  3.81248   0.994144  -0.0384281  -0.259283   -0.382985   0.176499  
H  6.20396  -0.952585  -1.88957    -0.190197    0.101997   0.0753573 
H  7.57697  -1.00723   -0.793825    0.632193   -0.417197  -0.125286  
H  7.36856   0.39622   -1.86027    -0.416571   -0.135682   0.434472  
H  6.12023   1.4064     1.66628    -0.242514   -0.35605   -0.592053  
H  7.63804   0.781553   1.10291     0.704266   -0.425766   0.165864  
H  6.90188   2.08664    0.215041    0.0402829   0.248469   0.158322  
H  4.98151  -2.15391    0.157892    0.165123   -0.297457  -0.227299  
H  2.59278  -2.66421    0.333166    0.00544526 -0.0649407  0.00398336
H  0.239754 -1.43475    0.465769   -1.40875    -0.0771018 -0.114143  
H -0.141932  1.50945   -0.231525   -0.409636    0.137351   0.114369  
H -1.94141  -1.53772   -1.19369     0.298055   -0.067798   0.00955787
H -4.34943  -1.77193   -1.09572    -0.267083   -0.405905  -0.228355  
H -4.63555   1.76548    1.28975    -0.280689    0.0665911 -0.0257277 
H -2.22039   1.99961    1.20085     0.144513    0.128451   0.148684  
H  1.74536   1.51248    0.0658344   0.529895   -0.110408  -0.0626241 
H  4.09482   2.01098   -0.177593    0.456284    0.45264    0.0733557 
36
Energy=-233.16702072 Properties=species:S:1:pos:R:3:forces:R:3
C  6.67289   0.848562   1.89966  -0.350438    0.424626   -0.128034 
N  5.98815   0.784444   0.619857  1.32626     0.563412    0.0608319
C  6.75689   0.90492   -0.60088   0.257288    0.122947    0.346579 
C  4.65772   0.499274   0.571118 -0.974441   -0.470931    0.0429954
C  3.71842   1.27179    1.27364   0.261758    0.00170554 -0.434771 
C  2.3701    1.03164    1.1952   -0.711226   -0.756103   -0.407076 
C  1.89501  -0.0820797  0.469181  0.914252    0.870364   -0.641868 
C  0.533673 -0.459035   0.155491 -1.29233    -0.162882    1.15565  
C -0.471295  0.263054  -0.375565  1.2373      0.41206     0.282368 
C -1.84727  -0.114237  -0.504573 -0.51835    -0.289093   -0.309374 
C -2.27784  -1.43661   -0.341533  0.259877    0.0586918  -0.0599418
C -3.58656  -1.78719   -0.535886 -0.350574    0.606475   -0.0298873
C -4.51272  -0.811338  -0.899504  0.546788    0.192109    0.104875 
N -5.85122  -1.21094   -1.12032  -1.55784    -0.516204    0.15434  
O -6.51225  -1.62386   -0.175711  0.703288    0.192551   -0.273368 
O -6.29014  -1.14432   -2.25051   0.206666    0.248537   -0.105957 
C -4.12432   0.512691  -1.08906   0.111869   -0.367382    0.297405 
C -2.808     0.846159  -0.864493  0.348665   -0.228022   -0.0862843
C  2.84169  -0.868229  -0.187817 -0.100462   -0.365066   -0.0655866
C  4.18906  -0.601345  -0.157528 -0.474086    0.299512    0.386503 
H  7.69817   1.17345    1.75934   0.0226316   0.115642   -0.0710444
H  6.68069  -0.155196   2.29622   0.135119   -0.433704    0.499676 
H  6.19212   1.51424    2.64934   0.136547   -0.276185   -0.591924 
H  7.7422    0.418844  -0.575041 -0.202302    0.0824766   0.342708 
H  6.22671   0.463847  -1.41933  -0.450505   -0.253907   -0.413718 
H  6.89668   1.96545   -0.845014  0.161439    0.0405723   0.03516  
H  4.06616   2.16481    1.75264   0.0983323   0.137629    0.385959 
H  1.66781   1.67158    1.70966  -0.00774347  0.0113716  -0.0393593
H  0.317299 -1.44005    0.586083 -0.154794    0.00220569 -0.372858 
H -0.212809  1.24742   -0.754322 -0.103003    0.0523894   0.0914764
H -1.57826  -2.21925   -0.111119  0.180591   -0.0102592   0.0811844
H -3.90772  -2.7961    -0.433472 -0.168925   -0.511904    0.0975477
H -4.83083   1.2783    -1.34599  -0.21993     0.003857   -0.137484 
H -2.49732   1.86257   -1.01577   0.0945128   0.221109    0.0312406
H  2.47405  -1.72207   -0.753562  0.146031    0.105077    0.0703603
H  4.84469  -1.27725   -0.653877  0.487738   -0.123678   -0.298326 
36
Energy=-232.82544527 Properties=species:S:1:pos:R:3:forces:R:3
C  2.99912   -5.21425  -1.10336   -0.284933    0.25223    -0.156879 
N  1.64025   -4.773    -0.838991   0.326295   -0.801974   -1.08897  
C  0.595468  -5.75503  -0.638748  -0.00850931  0.327162    0.0421967
C  1.37893   -3.44575  -0.684557  -0.145326    1.10167     0.39219  
C  1.71829   -2.5135   -1.67871   -0.654975   -0.321999    0.0124413
C  1.41629   -1.18033  -1.56351   -0.112059    0.839653    0.882517 
C  0.833533  -0.691269 -0.374225   1.54483    -1.22882     0.749675 
C  0.683033   0.684373  0.0694906 -0.933576    1.71671    -0.915574 
C  1.52078    1.64809   0.497065   0.759175   -1.80555    -1.48921  
C  1.28103    3.07423   0.503681  -0.914964    0.560351    1.35213  
C  1.98433    4.09204  -0.152107   0.280606   -0.880069    0.0617609
C  1.72408    5.41202   0.0995884 -0.511544   -0.191803    0.417573 
C  0.737967   5.75412   1.02308    0.0888531  -0.259841    0.115416 
N  0.519902   7.12663   1.28534   -0.654308    0.849381    0.374078 
O -0.405764   7.45655   2.01612    0.333695   -0.435488   -0.202328 
O  1.25458    7.93217   0.750771   0.196122    0.0858304  -0.103746 
C  0.0263088  4.77391   1.7105    -0.0932575  -0.0501678  -0.479111 
C  0.288429   3.45362   1.42331    0.0405295   0.371081   -0.126415 
C  0.54199   -1.62076   0.62424   -0.351491    0.166187    0.142322 
C  0.792463  -2.96525   0.493195   0.0154863   0.294001   -0.563625 
H  3.00286   -5.98881  -1.86262    0.0298678  -0.169885   -0.238877 
H  3.36554   -5.63539  -0.179665   0.521962   -0.313233    0.390525 
H  3.69764   -4.40871  -1.41877   -0.811335   -0.325425    0.238017 
H  0.609518  -6.60456  -1.33579    0.288185    0.461705   -0.171319 
H  0.678619  -6.17208   0.343419   0.00123798 -0.519312    0.917818 
H -0.387168  -5.27049  -0.698096   0.298509   -0.00865087 -0.150938 
H  2.07975   -2.89156  -2.61372    0.331646   -0.06647    -0.213353 
H  1.64785   -0.493885 -2.36512    0.0309627   0.0199496   0.0243199
H -0.362882   0.93386  -0.126555   0.0054082   0.686097    0.0781688
H  2.5394     1.34211   0.716231   0.172264    0.0791061  -0.230494 
H  2.78415    3.85957  -0.831282   0.0778312  -0.246288   -0.175258 
H  2.2746     6.18385  -0.38284    0.233891    0.383679   -0.261599 
H -0.751442   5.02281   2.40653   -0.0166755   0.267046    0.178721 
H -0.249261   2.69075   1.95379   -0.0868832  -0.172629    0.0592956
H  0.085743  -1.24413   1.53761    0.165611   -0.138108   -0.0726826
H  0.575702  -3.59802   1.32124   -0.163133   -0.526139    0.211217 
36
Energy=-233.240571288 Properties=species:S:1:pos:R:3:forces:R:3
C  4.2874     2.70945  -4.11909   0.527       0.288205    0.543969  
N  3.66956    3.12365  -2.87117   1.23408     1.1162     -0.415099  
C  3.77671    4.50726  -2.45838  -0.568206   -0.129609    0.126614  
C  2.90747    2.25155  -2.15535  -0.706262   -0.724409    0.308454  
C  3.42337    1.02217  -1.7137   -0.00944873  0.359776    0.259334  
C  2.68752    0.154145 -0.947639 -0.739443   -0.016615    0.126285  
C  1.33444    0.440064 -0.663697  0.940534    0.275981   -0.00366787
C  0.466327  -0.34552   0.166175 -0.996328   -1.12812     0.37243   
C  0.809262  -1.19995   1.14889   1.49886     0.337355    0.486289  
C  0.0699669 -1.98981   2.11921  -1.54878     0.096341   -1.04072   
C  0.388695  -3.31436   2.44268   0.394671    0.370769   -0.259544  
C -0.491073  -4.1111    3.12433  -0.398313    0.54289     0.336043  
C -1.72784   -3.59676   3.50923   0.13148     0.201778   -0.392886  
N -2.62309   -4.46132   4.1809   -1.27693    -0.481015    0.454979  
O -3.77582   -4.56306   3.78014   0.59051     0.384021   -0.0661622 
O -2.21015   -5.0595    5.15356   0.349369   -0.106478   -0.0265651 
C -2.09244   -2.29024   3.19316   0.384974   -0.131358    0.209748  
C -1.18218   -1.50036   2.52843   0.0325561  -0.206369   -0.0930756 
C  0.820395   1.64382  -1.146    -0.470336   -0.0461829   0.0695062 
C  1.56785    2.54259  -1.86786   0.181954   -0.617773    0.253839  
H  3.57038    2.74278  -4.93223  -0.222603    0.0954585  -0.286799  
H  4.61009    1.68819  -3.98585   0.184674   -0.361227   -0.203208  
H  5.1725     3.31866  -4.40499  -0.593447   -0.218835    0.433242  
H  4.76934    4.82244  -2.1075    0.0128943  -0.498644    0.0336003 
H  3.53397    5.1452   -3.28277  -0.207857    0.578761   -0.67786   
H  3.04461    4.71418  -1.66776   0.285293   -0.14441    -0.0743824 
H  4.47035    0.842383 -1.85275   0.280443   -0.210797   -0.247785  
H  3.12633   -0.763415 -0.583029  0.00560403  0.0360901  -0.0156083 
H -0.580103  -0.277858 -0.142083  0.079632    0.0722624   0.361282  
H  1.86604   -1.26003   1.39152   0.324463   -0.00519188 -0.324954  
H  1.31322   -3.75406   2.11566   0.24651     0.0865995  -0.128314  
H -0.256438  -5.12386   3.34969   0.13275    -0.499777    0.1423    
H -3.03148   -1.87408   3.50356  -0.257217   -0.125769    0.0458992 
H -1.45706   -0.494459  2.27329   0.0146663   0.206494   -0.0397058 
H -0.220481   1.86709  -0.920185  0.158571    0.039956   -0.115037  
H  1.08401    3.41806  -2.23185   0.00368633  0.563646   -0.152439  
36
Energy=-233.144000631 Properties=species:S:1:pos:R:3:forces:R:3
C  6.16324   3.05437   -0.660375  -0.201384    0.334893   -0.516954  
N  5.03395   2.66889   -1.48926    0.917068    0.537113   -0.490236  
C  5.0185    3.02687   -2.89209   -0.145296   -0.528352    0.100516  
C  4.05445   1.87538   -0.974818  -0.702767   -0.915562    0.40591   
C  3.3356    2.25185    0.171535   0.033813    0.10422    -0.510541  
C  2.31092   1.4906     0.673854  -0.469847   -1.01339    -0.123832  
C  2.01601   0.237476   0.0942891  0.0748555   1.22487    -0.641325  
C  0.923686 -0.670081   0.37352   -0.621278   -0.721751    1.65172   
C -0.402814 -0.447419   0.438425  -0.287016    1.07095    -1.26363   
C -1.52173  -1.3473     0.664286   1.06189    -0.677714    1.12602   
C -2.88431  -1.02578    0.638706   0.516163    0.528419   -0.169762  
C -3.82708  -1.88589    1.13352    0.490932   -0.404246    0.12392   
C -3.42768  -3.10825    1.67072   -0.029159    0.344981    0.00848945
N -4.42852  -3.9578     2.19667   -0.766118   -0.372971    0.577329  
O -5.47739  -3.47086    2.59979    0.469916    0.117711   -0.349605  
O -4.19722  -5.149      2.24055    0.240954   -0.238627   -0.0344291 
C -2.08164  -3.46081    1.73162   -0.0495866   0.0377455  -0.604682  
C -1.15374  -2.59064    1.20613   -0.454671   -0.249797    0.135138  
C  2.76707  -0.145728  -1.017     -0.0148188  -0.431714   -0.0510588 
C  3.75851   0.636651  -1.55782   -0.353038    0.121208    0.606185  
H  6.12966   2.55907    0.303976  -0.1289     -0.154975   -0.0427939 
H  6.07517   4.11868   -0.504372   0.375424    0.638589    0.286026  
H  7.15272   2.85244   -1.1256    -0.636081   -0.0735602   0.00323504
H  4.70904   4.05713   -3.11701   -0.164035   -0.0538005   0.443068  
H  6.00161   2.9137    -3.29973    0.803747   -0.09635    -0.32688   
H  4.36391   2.33778   -3.44031    0.00912016  0.267669    0.18895   
H  3.4976    3.23708    0.559988   0.233551    0.192713    0.316133  
H  1.74479   1.82848    1.52987   -0.028263    0.00326087 -0.0305548 
H  1.32385  -1.62221    0.731202  -0.213303   -0.105459   -0.432241  
H -0.746833  0.528276   0.108395   0.130986    0.246139    0.0509539 
H -3.21813  -0.0703089  0.27724    0.104325    0.227728   -0.192038  
H -4.85973  -1.63062    1.13374   -0.520598    0.0965926  -0.0159585 
H -1.762    -4.40822    2.12093   -0.149956   -0.17855     0.221018  
H -0.113155 -2.84991    1.25565    0.0691227  -0.0863791   0.0307495 
H  2.53401  -1.10836   -1.46788    0.109528    0.150337    0.0137206 
H  4.30931   0.248397  -2.38178    0.294716    0.0580648  -0.492567  
36
Energy=-234.197626518 Properties=species:S:1:pos:R:3:forces:R:3
C -3.48528  -3.10271   0.749924  -0.018044    0.132596     0.289345   
N -2.15928  -3.32701   1.26587    0.1114      0.159822    -0.149145   
C -1.86452  -4.58222   1.90844   -0.00933886  0.02631      0.0315214  
C -1.15796  -2.44242   0.98597    0.262609    0.0441317    0.0416794  
C -1.33718  -1.39087   0.0711288  0.263884    0.121884     0.0594499  
C -0.335245 -0.480595 -0.191995  -0.345225   -0.152581    -0.0737051  
C  0.913114 -0.566343  0.429941  -0.026505    0.0888745    0.00826254 
C  1.98478   0.360558  0.194753   0.0915531   0.118063    -0.17976    
C  1.99176   1.39329  -0.678002   0.0801687  -0.169359     0.121977   
C  3.08886   2.29146  -0.927021   0.0491431   0.097365    -0.0550367  
C  4.32695   2.21217  -0.267987   0.0179582  -0.0910129    0.189611   
C  5.34797   3.08602  -0.54542   -0.0494819   0.221335    -0.187697   
C  5.1426    4.08436  -1.50346    0.192579   -0.0193977    0.040915   
N  6.20799   4.98729  -1.80464    0.0356813   0.000780184 -0.134268   
O  7.27637   4.80662  -1.24894    0.0216539   0.0473895    0.0421224  
O  6.00416   5.87682  -2.61344   -0.063214   -0.093231     0.103836   
C  3.93045   4.19123  -2.18236    0.0775207   0.00376417   0.079071   
C  2.92379   3.30334  -1.89216   -0.147038   -0.088485    -0.0387933  
C  1.09281  -1.61619   1.33907   -0.0406145  -0.176933     0.0848598  
C  0.103628 -2.5316    1.61089   -0.175713    0.15097     -0.0863204  
H -4.19052  -3.70079   1.31412   -0.11443    -0.183489     0.0648321  
H -3.57923  -3.34978  -0.306677   0.0207825  -0.0598277   -0.189941   
H -3.76769  -2.05843   0.899684   0.0141416  -0.0044872   -0.0554986  
H -0.968478 -5.03416   1.47809   -0.00493859 -0.0421089   -0.0272251  
H -1.69967  -4.44943   2.98184   -0.0347093  -0.0163319    0.0512832  
H -2.69963  -5.26332   1.76689    0.00314078 -0.0326474    0.00659591 
H -2.2713   -1.29636  -0.446271  -0.131925    0.0855021   -0.133151   
H -0.537433  0.306154 -0.90637    0.0410868  -0.0602917    0.0653968  
H  2.8745    0.168875  0.776783   0.0482273  -0.0113731    0.0643145  
H  1.11895   1.58295  -1.28164   -0.120318    0.0144335   -0.0270242  
H  4.49373   1.46155   0.489975  -0.0598309  -0.0331396   -0.0555118  
H  6.3071    3.02887  -0.0448094 -0.15479    -0.00114689  -0.0601368  
H  3.81541   4.97145  -2.92067   -0.0274989  -0.0395062    0.022603   
H  1.98045   3.37272  -2.42272    0.109884    0.00445891   0.0793679  
H  2.04054  -1.71885   1.84771    0.0381769   0.0349881    0.00609689 
H  0.286843 -3.29396   2.34772    0.0440244  -0.077319     7.27498e-05
36
Energy=-233.337840833 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62444   1.41729   1.03166     0.552684  -0.419749   -0.0555722  
N  6.08624   0.51621   0.0446159  -0.412586   0.38239    -0.524511   
C  6.98704  -0.212334 -0.811631    0.104683   0.221495    0.0245     
C  4.74808   0.246685  0.0321463  -0.420386  -0.193362   -0.178082   
C  3.90051   0.67133   1.06951     0.0231421 -0.184153   -0.234093   
C  2.54422   0.423216  1.0446     -0.13196    0.0805583  -0.147145   
C  1.94713  -0.274052 -0.00889602  0.833037   0.671618   -0.155406   
C  0.533296 -0.49775  -0.158632   -1.85641    0.181015    0.626854   
C -0.479941  0.379109  0.0223445   1.72717    0.229051   -0.471066   
C -1.91394   0.210262 -0.0690429  -1.19063   -1.4133      0.196363   
C -2.72175   0.416363 -1.19973     0.787714   0.281877    0.188087   
C -4.05802   0.104175 -1.19697    -0.567097  -0.309363    0.512669   
C -4.62696  -0.424499 -0.0335721   0.511257  -0.0393616  -0.29041    
N -6.01182  -0.77572  -0.0323236  -0.952216  -0.102732   -0.108957   
O -6.73219  -0.204307  0.766066    0.299346  -0.180678   -0.000714294
O -6.40948  -1.59997  -0.838215    0.398935   0.356416    0.189926   
C -3.85688  -0.648697  1.10589    -0.557969   0.206196   -0.19942    
C -2.52058  -0.333155  1.07957     0.293158   0.112927   -0.152515   
C  2.79225  -0.700115 -1.04098     0.0557037 -0.175145    0.126698   
C  4.14612  -0.460843 -1.02952    -0.155276   0.26778     0.371404   
H  6.73755   0.867381  1.95804     0.092098  -0.0102222   0.629579   
H  6.00755   2.29578   1.21599    -0.0568711 -0.0810754  -0.282027   
H  7.62436   1.73862   0.732328   -0.115785   0.0496119  -0.141135   
H  6.4326   -0.74356  -1.58799     0.37542    0.147118    0.249224   
H  7.70287   0.456618 -1.29854    -0.0515788  0.0452132   0.0608532  
H  7.53761  -0.938373 -0.219121    0.250454  -0.240319    0.0729649  
H  4.31606   1.19218   1.9093     -0.0142756  0.0702167   0.192035   
H  1.9469    0.777615  1.87394    -0.0907279 -0.0547503  -0.0720907  
H  0.293198 -1.53183  -0.358951   -0.251702  -0.119409   -0.340274   
H -0.255504  1.40974   0.245013    0.471832   0.318991    0.0591388  
H -2.30281   0.844438 -2.09806     0.182787  -0.0395101   0.0179364  
H -4.68683   0.256002 -2.06608     0.154038  -0.00956254  0.0821169  
H -4.33318  -1.06603   1.98113     0.0782215  0.0145895   0.0179698  
H -1.91136  -0.513549  1.95849    -0.0591395  0.0094301  -0.150803   
H  2.37363  -1.23873  -1.8789     -0.0734205  0.0144942  -0.0183863  
H  4.73896  -0.778762 -1.86925    -0.233649  -0.0882952  -0.0957116  
36
Energy=-233.420969543 Properties=species:S:1:pos:R:3:forces:R:3
C -0.619729  1.50431    5.30116  -0.596756     0.299157   -0.156103  
N -1.04907   0.504816   4.35624  -0.00907491   0.00356913  0.209515  
C -2.30931  -0.160396   4.56752   0.127322    -0.124202    0.0518601 
C -0.345515  0.301333   3.20425   0.227219    -0.160844   -0.420941  
C  0.684741  1.17013    2.80603  -0.0755963   -0.418838   -0.0706534 
C  1.41419   0.950383   1.65655  -0.0667696   -0.0248454  -0.358404  
C  1.15639  -0.141757   0.823885 -1.19852      0.473559    0.62698   
C  1.7943   -0.416348  -0.438582  1.11366      0.205439   -1.8053    
C  1.7643    0.289261  -1.59162  -0.439746     1.11679     1.11195   
C  2.44664   0.137954  -2.86224   0.709985    -1.84994    -0.173224  
C  3.21274   1.07344   -3.57741  -0.587834     0.270276    0.603311  
C  3.88769   0.728069  -4.72119  -0.124831    -0.449706   -0.315059  
C  3.80046  -0.588001  -5.18707   0.171582     0.306783    0.145228  
N  4.52523  -0.952264  -6.36319  -0.0398943   -0.134021   -0.441682  
O  4.69092  -2.1393    -6.57853   0.00390001   0.0964744   0.0601691 
O  4.91262  -0.0659926 -7.10577  -0.0428989   -0.111071    0.315575  
C  3.05533  -1.54559   -4.50189   0.164509     0.0370079  -0.285418  
C  2.39146  -1.1792    -3.35692   0.135108    -0.0586209  -0.0722915 
C  0.127524 -1.00565    1.21897   0.12091     -0.00409775  0.0741616 
C -0.608676 -0.799041   2.36163   0.160547     0.263379    0.331208  
H -0.26513   2.36269    4.74366   0.0666087    0.345017    0.18895   
H  0.165766  1.17583    5.98041   0.073615    -0.241788   -0.00884202
H -1.4794    1.84112    5.88444   0.100987    -0.0878467   0.0755465 
H -2.98165   0.0106142  3.72428  -0.0592367    0.00505147 -0.0695869 
H -2.17343  -1.23972    4.6841   -0.0442807   -0.0143189   0.09331   
H -2.77521   0.230383   5.46838  -0.0155552   -0.0472218   0.00802095
H  0.905563  2.03337    3.40207   0.281379     0.0890964  -0.0458679 
H  2.19461   1.6565     1.40649  -0.000206172 -0.0698845  -0.116604  
H  2.40969  -1.30295   -0.390309  0.231734    -0.264748   -0.251296  
H  1.13759   1.16359   -1.66175  -0.24939      0.472623    0.58854   
H  3.27203   2.09849   -3.24349  -0.0240332    0.00289179  0.198845  
H  4.48409   1.44239   -5.27603  -0.0957846   -0.0853351   0.116599  
H  3.02037  -2.55284   -4.89086  -0.0131973    0.0169961   0.0210958 
H  1.81723  -1.92021   -2.81163   0.0738388    0.142272   -0.103862  
H -0.103837 -1.86652    0.608375  0.0194154   -0.00306695 -0.0674047 
H -1.36116  -1.51815    2.63426  -0.098723     0.00401369 -0.0583246 
36
Energy=-233.080969835 Properties=species:S:1:pos:R:3:forces:R:3
C -0.295392  5.01676   2.52163    0.299327    0.460386    0.38269   
N  0.952118  4.30564   2.40498   -0.347179   -0.144251   -0.419301  
C  2.1413    4.86408   2.99606   -0.133869    0.146168   -0.0885332 
C  0.962562  3.0451    1.88112    0.204171   -0.445378   -0.184458  
C -0.227623  2.34492   1.62031    0.442689   -0.164106    0.0358121 
C -0.218951  1.08229   1.06588    0.124722   -0.488054   -0.098692  
C  0.97567   0.431369  0.74692    0.969474    1.50147    -0.432605  
C  1.1715   -0.831538  0.0696508 -0.889469   -1.7093     -0.824533  
C  1.47146  -1.13814  -1.21265   -0.0970711   1.58459    -0.701925  
C  1.48499  -2.37933  -1.96645    0.0378856  -1.36012     1.71581   
C  1.53197  -2.62348  -3.34909   -0.036442    1.00781     0.459297  
C  1.55986  -3.89882  -3.85486   -0.165386   -0.699092    0.351534  
C  1.53212  -4.97952  -2.96716    0.0754249   0.604882   -0.131497  
N  1.58257  -6.3051   -3.49769   -0.123547   -1.06081    -0.171932  
O  2.59542  -6.95436  -3.30938   -0.219339    0.317221    0.0683006 
O  0.602051 -6.72991  -4.08515    0.335782    0.419373    0.111202  
C  1.49144  -4.77742  -1.58906    0.087391   -0.349494   -0.323594  
C  1.46864  -3.49264  -1.10453   -0.00139334 -0.400149   -0.207154  
C  2.16177   1.12776   1.00992   -0.0574569   0.254486    0.0551311 
C  2.16884   2.38649   1.56299   -0.340024    0.249218    0.13112   
H -0.61192   4.96939   3.5565    -0.444377    0.0238171   0.439897  
H -1.08958   4.61901   1.89128    0.349465    0.1856     -0.0294098 
H -0.146556  6.07272   2.28607    0.0381967   0.0106442  -0.170638  
H  2.84085   5.18408   2.2211     0.112536    0.106679   -0.032437  
H  1.908     5.72822   3.62521   -0.126717   -0.188798   -0.148587  
H  2.62423   4.10796   3.60957    0.137609   -0.0537794   0.162635  
H -1.16857   2.79531   1.86728   -0.208498   -0.192716   -0.00571176
H -1.16982   0.597659  0.889339   0.0582985  -0.0791931  -0.0819944 
H  0.921829 -1.63378   0.74874   -0.160938   -0.478879    0.0223534 
H  1.70084  -0.346215 -1.90719   -0.0452336   0.819142    0.130908  
H  1.53124  -1.8006   -4.04809    0.0551779   0.158818    0.0672836 
H  1.60051  -4.09552  -4.9195    -0.023169    0.134006    0.146698  
H  1.47925  -5.63914  -0.937634   0.0124348   0.0459341   0.0441391 
H  1.44704  -3.32573  -0.0331477  0.0238898  -0.172603   -0.289668  
H  3.10964   0.665491  0.774748  -0.0157221  -0.0376497  -0.0580654 
H  3.11004   2.88771   1.70651    0.0713555  -0.00586455  0.0759233 
36
Energy=-233.847284671 Properties=species:S:1:pos:R:3:forces:R:3
C -1.63114   -3.01618   -3.86696  -0.530679  -0.262855     0.281166  
N -2.01772   -1.77993   -3.23578   0.0725912 -0.135049    -0.24656   
C -3.345     -1.26826   -3.46359   0.0719996  0.110204    -0.155506  
C -1.19239   -1.18891   -2.32309   0.0625315  0.248932     0.140579  
C -0.0533068 -1.84445   -1.82553   0.108329   0.31831      0.146597  
C  0.795997  -1.23795   -0.924115 -0.124576  -0.270783    -0.179635  
C  0.558774   0.0554218 -0.451391  0.0719895 -0.000150331 -0.143611  
C  1.42175    0.735833   0.473453  0.211148  -0.111293     0.343658  
C  2.57889    0.27383    0.998686 -0.461601   0.0415698   -0.0201685 
C  3.39806    0.944322   1.97445   0.316832   0.158853     0.116292  
C  3.00438    2.10149    2.66688  -0.189828  -0.0239194   -0.263199  
C  3.82696    2.70784    3.58274   0.620393  -0.0247443    0.103661  
C  5.09168    2.16059    3.82295  -0.486519  -0.0393503   -0.183476  
N  5.93607    2.78312    4.79281   0.782456   0.333048     0.46381   
O  6.17076    2.17043    5.81868  -0.118661  -0.00560393  -0.31814   
O  6.40202    3.87994    4.53423  -0.411336  -0.294471    -0.0116604 
C  5.51539    1.01047    3.16011  -0.0149725  0.274915     0.377815  
C  4.67424    0.417454   2.25087  -0.254759  -0.148027    -0.145469  
C -0.578142   0.707394  -0.944673 -0.157031  -0.0186797   -0.0375593 
C -1.43431    0.115291  -1.84286   0.148509  -0.207913    -0.0626241 
H -1.23155   -3.67161   -3.10269   0.111141  -0.416675    -0.0125584 
H -0.891842  -2.90627   -4.6592    0.057934   0.232059    -0.0510376 
H -2.51831   -3.50832   -4.27121   0.110273   0.0974156   -0.0931984 
H -3.30093   -0.285934  -3.9384   -0.103146   0.0555318   -0.104301  
H -3.92586   -1.93471   -4.10814   0.240572   0.0842652    0.133024  
H -3.85919   -1.17114   -2.51096  -0.220494   0.0696114    0.156135  
H  0.158937  -2.84599   -2.14345   0.23134   -0.0980488    0.00291372
H  1.65617   -1.79664   -0.580389 -0.0748529  0.0626372   -0.00317359
H  1.06219    1.70536    0.786216  0.015277   0.112527    -0.0421618 
H  2.93856   -0.701401   0.712833  0.0742203 -0.0540841   -0.13472   
H  2.04045    2.54906    2.47646  -0.0284286 -0.115001     0.00807273
H  3.52918    3.59785    4.12404  -0.0190609 -0.117463    -0.117699  
H  6.49645    0.615412   3.38036  -0.0433666 -0.0568855   -0.0614608 
H  4.99166   -0.483655   1.73761  -0.0168937  0.145561     0.0392897 
H -0.798767   1.71105   -0.610815  0.0348891  0.0389286    0.0189887 
H -2.27078    0.679922  -2.21593  -0.0862209  0.0166281    0.055917  
36
Energy=-233.83825754 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74675   1.28734   -0.525949   0.0839444  -0.194728    -0.166326  
N  6.1182    0.0929251 -0.0228542  0.119462    0.0924593   -0.215648  
C  6.923    -0.877119   0.674775   0.0485942  -0.029309    -0.103231  
C  4.75832  -0.0233088 -0.0496543 -0.354586   -0.214294     0.100226  
C  3.93271   1.05637   -0.406699  -0.0565039  -0.234057     0.0121301 
C  2.56033   0.932363  -0.46042    0.087499    0.0805335    0.150157  
C  1.92167  -0.271194  -0.150383   0.50209     0.243745     0.0621359 
C  0.49571  -0.449666  -0.150771  -1.083       0.352822     0.124005  
C -0.45241   0.490545   0.062201   1.30978    -0.521627     0.532806  
C -1.88018   0.297966   0.144061  -1.07421    -0.315679    -0.638384  
C -2.55506  -0.555668   1.03251    0.621306   -0.0827239   -0.114758  
C -3.91726  -0.714274   0.984413  -0.372844    0.204826    -0.316182  
C -4.64652  -0.0123491  0.0189233  0.0831448  -0.0975131    0.387283  
N -6.06752  -0.157325  -0.0128268 -0.273749   -0.206585    -0.242672  
O -6.69256   0.580802  -0.752668   0.0230363  -0.000408793  0.0887551 
O -6.57992  -1.0265     0.67198    0.192786    0.223516    -0.0396887 
C -4.01339   0.848082  -0.875763  -0.216125   -0.0602551    0.143545  
C -2.64974   0.995176  -0.806891   0.161204    0.156726     0.178801  
C  2.7442   -1.34614    0.208648   0.0322627  -0.0529162   -0.14765   
C  4.11353  -1.23732    0.267364   0.0235504   0.305464    -0.157002  
H  7.82185   1.15922   -0.492434   0.173892    0.0310188    0.0937917 
H  6.48011   2.17992    0.0383834 -0.00487341  0.102158     0.128754  
H  6.47984   1.43407   -1.57472   -0.122554    0.0969402   -0.0435555 
H  6.66619  -1.88915    0.35512    0.155142    0.0326255   -0.0186118 
H  7.98967  -0.719453   0.48942   -0.259026    0.0509003   -0.051048  
H  6.73984  -0.792929   1.74281    0.0661699  -0.126161     0.347557  
H  4.37587   2.00585   -0.633197   0.00796959  0.177769    -0.115295  
H  1.98168   1.80149   -0.743218  -0.0484315  -0.0926272   -0.00755174
H  0.18263  -1.46259   -0.358286  -0.182342   -0.151969     0.125505  
H -0.154727  1.50078    0.29235    0.204858    0.252773    -0.193462  
H -2.00428  -1.12159    1.7688     0.179789    0.0825718   -0.0125514 
H -4.44568  -1.36722    1.6687     0.0987483   0.0967104   -0.0868544 
H -4.6141    1.37765   -1.60087    0.0492437  -0.0183486   -0.00258989
H -2.14963   1.6703    -1.49266   -0.0414352  -0.133292     0.0695907 
H  2.29439  -2.29797    0.451842  -0.0611613  -0.0151449   -0.00157953
H  4.69581  -2.10834    0.512187  -0.0736278  -0.0359167    0.129598  
36
Energy=-233.507446049 Properties=species:S:1:pos:R:3:forces:R:3
C  4.87529   3.50751   -2.65085  -0.215555    0.0751972   0.339149  
N  4.96778   2.09705   -2.3727    0.349314    0.0494379  -0.0567934 
C  6.18453   1.41548   -2.73375  -0.00152438  0.0395244  -0.165462  
C  4.01222   1.46429   -1.63108  -0.177335   -0.220336    0.200186  
C  2.99829   2.17865   -0.97043  -0.0026746  -0.417386    0.0299744 
C  2.01672   1.53863   -0.243384 -0.128814   -0.0697323  -0.083928  
C  1.98901   0.147224  -0.117751  0.286737    0.230913   -1.01825   
C  0.955542 -0.601091   0.547478 -1.40235     0.109583    0.991969  
C -0.381549 -0.404979   0.502636  1.6478      1.12402     0.134507  
C -1.40516  -1.00005    1.33042  -0.666577   -1.46466     0.35779   
C -1.67549  -0.724946   2.68124   0.605773    0.249326   -0.381476  
C -2.63683  -1.41289    3.37812  -0.367766   -0.417608   -0.150118  
C -3.35705  -2.41825    2.72449   0.0589527   0.375561    0.174029  
N -4.3762   -3.11534    3.44328  -0.0802912  -0.422093    0.210387  
O -5.10687  -3.85514    2.80949   0.021891    0.109806    0.0434678 
O -4.4454   -2.96261    4.65112   0.035861    0.107994   -0.308678  
C -3.12158  -2.71595    1.38375  -0.22521    -0.00841578  0.239734  
C -2.15792  -2.01195    0.704288  0.0122392   0.219546   -0.0500782 
C  3.00132  -0.564413  -0.773322  0.173588    0.0733216   0.120615  
C  3.9868    0.0598275 -1.50098  -0.14737     0.336704    0.0412417 
H  4.2675    3.66015   -3.53441  -0.149505    0.144544   -0.43312   
H  5.84144   3.98768   -2.80004   0.0362842  -0.255763    0.0939734 
H  4.35652   3.99671   -1.82366   0.390589    0.25247    -0.122657  
H  6.6741    1.91648   -3.5714   -0.150354   -0.0072491   0.061309  
H  6.88755   1.38201   -1.89611   0.0607616  -0.0189811   0.0746497 
H  5.94695   0.396734  -3.02878   0.229214    0.0161257  -0.177067  
H  2.9899    3.24945   -1.02085  -0.262288    0.106101    0.111254  
H  1.26421   2.14653    0.240732 -0.0401645  -0.116548    0.0380476 
H  1.34633  -1.35089    1.21992  -0.119341   -0.328182    0.0473546 
H -0.78422   0.355084  -0.147216  0.0804001   0.181214   -0.355419  
H -1.11301   0.0324862  3.20627   0.103841    0.0839726  -0.139169  
H -2.85435  -1.20386    4.41869   0.0533013  -0.0107724  -0.155761  
H -3.70526  -3.49424    0.914003  0.0423364   0.0148823  -0.00772199
H -1.97474  -2.23      -0.342176  0.0315505   0.0145494   0.160415  
H  3.01693  -1.64282   -0.70813  -0.0643381  -0.0296722   0.00386973
H  4.71604  -0.541794  -2.01473  -0.018976   -0.127397    0.131771  
36
Energy=-233.307516003 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00607  -0.684668   0.765081   -0.351474  -0.399872   -0.2314     
N  6.08001   0.348197   0.3763      0.460681   0.193246   -0.193536   
C  6.61949   1.61542   -0.046177   -0.0342812  0.0729215   0.0393316  
C  4.74731   0.0841026  0.243438   -0.265124  -0.0155788  -0.0499304  
C  4.24533  -1.22694    0.306785   -0.23768    0.308159    0.0257426  
C  2.89632  -1.49234    0.199881   -0.548708  -0.104781   -0.127015   
C  1.96223  -0.470409   0.0110078  -0.118678   2.09475    -0.203683   
C  0.515906 -0.48864   -0.10979    -0.828183  -1.53343     0.0755323  
C -0.458916  0.44822   -0.127138    1.77809    0.167986    1.05763    
C -1.898     0.29766   -0.0849894  -1.02211   -1.15328    -0.917121   
C -2.76638   0.40096    1.01443     0.880576   0.156276   -0.000674616
C -4.113     0.166413   0.893305   -0.375337  -0.23413    -0.498789   
C -4.62754  -0.192523  -0.356939    0.155318   0.221273    0.309323   
N -6.03356  -0.41153   -0.484912   -0.477841  -0.374539   -0.150135   
O -6.56319  -0.0890355 -1.53294     0.180509  -0.0236253   0.0938396  
O -6.62585  -0.936097   0.442988    0.284697   0.296162   -0.07683    
C -3.79878  -0.299375  -1.47202    -0.450841   0.12328     0.115039   
C -2.45483  -0.0558672 -1.32901     0.045858   0.0176578   0.0887245  
C  2.46279   0.835726  -0.0554619   0.941667   0.26861     0.0470511  
C  3.80487   1.11559    0.0486545   0.151659  -0.130996    0.100848   
H  6.80211  -0.980761   1.7869      0.0570351 -0.094537    0.434972   
H  8.05219  -0.392361   0.684644   -0.246665   0.18604    -0.0862023  
H  6.83137  -1.56421    0.141721    0.363577  -0.124102   -0.1195     
H  7.71072   1.60351   -0.00858325 -0.192896  -0.0673983   0.0343016  
H  6.31441   1.85772   -1.06853    -0.018449  -0.00626548 -0.0154103  
H  6.25727   2.39536    0.618522    0.0703613  0.334506    0.0785813  
H  4.92581  -2.04605    0.430151   -0.0458379 -0.215017    0.0940541  
H  2.57458  -2.52352    0.257622   -0.105392   0.00109429 -0.0147311  
H  0.233463 -1.53029   -0.157592   -0.792635  -0.29814     0.0378612  
H -0.193367  1.49072   -0.0576439   0.267035   0.320558    0.0938158  
H -2.38166   0.655053   1.99074     0.172943   0.056501   -0.0237408  
H -4.78997   0.248203   1.73522     0.140232  -0.0230119  -0.0916904  
H -4.23724  -0.571235  -2.42119     0.0379327  0.0120197   0.00210737 
H -1.80379  -0.126898  -2.19346    -0.0685152 -0.0499309   0.157861   
H  1.77661   1.65851   -0.195637    0.146825  -0.0534058   0.0064234  
H  4.12654   2.14214    0.0288273   0.0456466  0.0710015  -0.0926468  
36
Energy=-233.116768899 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81484   0.768302   0.997879   -0.357136  -0.078432    0.273228  
N  6.10172   0.207297  -0.121094    0.559596  -0.161911    0.0763572 
C  6.8734   -0.305774  -1.22412    -0.0357745  0.122698   -0.0999999 
C  4.75251   0.007516  -0.0645365  -0.395989  -0.0877386  -0.0285323 
C  4.03128   0.176883   1.1296     -0.112067  -0.136266   -0.401827  
C  2.66441   0.0017932  1.18166    -0.317064   0.0283867  -0.115975  
C  1.93006  -0.364868   0.0507936   1.11557    0.914666   -0.583825  
C  0.49522  -0.470916  -0.0500236  -1.92971    0.0757892   0.768511  
C -0.452824  0.492138  -0.00502563  0.872288   1.32801     0.582145  
C -1.90129   0.464209   0.0952514  -0.315014  -2.06319    -0.589795  
C -2.82696   1.4681     0.425164    1.10926    0.128242   -0.0276228 
C -4.17765   1.22617    0.438977   -0.424654  -0.701481   -0.0298432 
C -4.63858  -0.0564152  0.12402     0.501821   0.447528    0.0166642 
N -6.0467   -0.298007   0.119908   -1.05813   -0.462081    0.066146  
O -6.60303  -0.399037  -0.958593    0.341265   0.0517605   0.242399  
O -6.61486  -0.41935    1.19203     0.398222   0.230253   -0.329842  
C -3.75162  -1.07655   -0.214034   -0.494076   0.109577    0.00259267
C -2.40426  -0.811146  -0.225879   -0.426676  -0.0228425   0.0364375 
C  2.64924  -0.536898  -1.13839     0.0822488 -0.162733    0.117678  
C  4.01191  -0.366653  -1.20541     0.272869   0.129744    0.329717  
H  6.73577   1.84824    0.9688      0.124523   0.478011    0.0208859 
H  7.86804   0.492416   1.02831    -0.147485  -0.127893   -0.183863  
H  6.33269   0.442215   1.92194     0.44043   -0.068726    0.0775736 
H  6.65833   0.254856  -2.13614     0.0893093  0.0366248  -0.130837  
H  7.94743  -0.239721  -1.02645    -0.278773   0.0525189   0.0747542 
H  6.61375  -1.34845   -1.38766     0.0393441 -0.257691   -0.155619  
H  4.55424   0.438034   2.02822    -0.190268   0.0854015   0.20996   
H  2.1686    0.148166   2.13189    -0.112371  -0.00859606 -0.0777545 
H  0.182377 -1.50488   -0.0621896  -0.1954    -0.261509   -0.113346  
H -0.155126  1.52765    0.0300501   0.767737   0.293977    0.0701724 
H -2.48613   2.4571     0.692446    0.164894   0.0414645  -0.0561187 
H -4.89821   1.99596    0.688037    0.194153  -0.0520948  -0.0086475 
H -4.14907  -2.05087   -0.458561    0.0650235 -0.011177   -0.0199839 
H -1.70718  -1.59632   -0.497478   -0.301602   0.153294    0.0407759 
H  2.12219  -0.815527  -2.03952    -0.0666293  0.0340457  -0.00486074
H  4.50482  -0.47494   -2.15566     0.0202592 -0.0776294  -0.0477033 
36
Energy=-233.454822981 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0692896  4.15205    4.02893     0.562291     0.216873   -0.0967599
N  0.0568056  4.04127    2.59236    -0.311535    -0.220043    0.0869049
C -0.307111   5.20007    1.81769    -0.14385     -0.0208882   0.0606011
C  0.525249   2.91753    1.97491     0.0443635   -0.250431   -0.229267 
C  1.20721    1.91531    2.68574     0.00433283  -0.156418   -0.573739 
C  1.65695    0.76724    2.06818     0.336277    -0.32337    -0.258315 
C  1.467      0.549277   0.701077   -1.29563      0.691224   -1.32     
C  1.78869   -0.587356  -0.140463    0.832185    -1.25817     0.973866 
C  1.17242   -1.21035   -1.17021    -0.193689     0.862343    1.27831  
C  1.56582   -2.45225   -1.78681     0.656804    -0.363697   -0.657125 
C  2.07071   -3.57083   -1.10318     0.0511147    0.492941    0.265487 
C  2.46991   -4.70232   -1.76909    -0.113776    -0.229116   -0.577135 
C  2.37755   -4.73429   -3.16449    -0.0370031    0.0440787   0.331558 
N  2.78008   -5.9181    -3.85561     0.0865071   -0.402069   -0.459743 
O  2.42099   -6.99019   -3.40334     0.128614     0.227245    0.156575 
O  3.4413    -5.79647   -4.87294    -0.233075     0.165083    0.222004 
C  1.87651   -3.6468    -3.87721     0.248893    -0.305014    0.015916 
C  1.47859   -2.52625   -3.19021    -0.278408     0.116762    0.199548 
C  0.790366   1.54952   -0.00790343 -0.382772     0.622814    0.281863 
C  0.336982   2.69956    0.59392     0.0299546    0.0300058   0.26417  
H  0.404652   3.20927    4.44374    -0.326858     0.128491    0.253843 
H -0.89246    4.40954    4.47054    -0.160129     0.055658   -0.270886 
H  0.807891   4.90314    4.31706    -0.00743552   0.217827    0.212783 
H  0.569387   5.62573    1.32484     0.0791242    0.0663907  -0.0714845
H -1.04374    4.94778    1.0491     -0.0249128    0.0927989   0.143244 
H -0.735201   5.95176    2.47573    -0.0256829   -0.00248509  0.0277893
H  1.3948     2.04719    3.73294     0.231593    -0.296714    0.0768021
H  2.17432    0.0339486  2.67217     0.000338242 -0.0838104  -0.0695801
H  2.70308   -1.01139    0.248355    0.316968    -0.701401   -0.193211 
H  0.247479  -0.811229  -1.55404    -0.107736     0.251861   -0.138367 
H  2.16936   -3.55366   -0.028134   -0.0896323    0.159513    0.0360633
H  2.85625   -5.57069   -1.24901    -0.0742274    0.140048   -0.0346478
H  1.81426   -3.71509   -4.95357     0.00723564   0.0646267   0.023987 
H  1.07805   -1.67888   -3.73585     0.06922     -0.101716    0.0745645
H  0.616228   1.42165   -1.06657     0.0303137    0.00630716  0.0493898
H -0.210345   3.41507    0.00557025  0.090225     0.0624563  -0.0850063
36
Energy=-233.962796825 Properties=species:S:1:pos:R:3:forces:R:3
C  4.1085     3.76979   3.13592    0.170502   -0.690306   0.172129  
N  4.26075    3.47481   1.73841    0.199533    0.121332  -0.275733  
C  5.49007    3.87039   1.08918   -0.269025    0.129811   0.166513  
C  3.44015    2.55083   1.13491    0.0935972   0.0500992 -0.179331  
C  2.9199     1.48294   1.86667   -0.290167   -0.763152  -0.162225  
C  2.07499    0.562395  1.27297    0.050108    0.423533  -0.0308951 
C  1.67861    0.705434 -0.0657951 -0.100085   -0.121113   0.0422755 
C  0.756652  -0.183811 -0.728101  -0.0184853  -0.311567   0.00176368
C  0.0261527 -1.16765  -0.151636   0.230444   -0.0604969 -0.305398  
C -0.819568  -2.12759  -0.844517   0.169618    0.416071   0.287704  
C -0.928849  -2.22843  -2.23864   -0.487683   -0.424223   0.258626  
C -1.79452   -3.15601  -2.79666    0.468077    0.329738  -0.0833492 
C -2.5207    -4.00866  -1.97613   -0.178467   -0.108618   0.135223  
N -3.39369   -4.97633  -2.55243   -0.025237   -0.450057   0.239335  
O -3.48282   -5.03734  -3.761      0.0010683   0.157298  -0.256331  
O -3.98235   -5.73061  -1.79412    0.00517159  0.157766  -0.0400665 
C -2.42266   -3.93033  -0.585069  -0.0731139  -0.0512578 -0.0130821 
C -1.58287   -2.99405  -0.0453528 -0.0222089   0.2226    -0.0960129 
C  2.23308    1.76178  -0.804758  -0.0406473   0.0589369  0.155473  
C  3.09876    2.6564   -0.230526   0.033007    0.121115   0.420925  
H  3.90533    4.81853   3.26894   -0.0340406   0.534668   0.0913449 
H  4.98399    3.4982    3.75218   -0.0605224   0.0586522 -0.309003  
H  3.26487    3.18839   3.50207   -0.0572344   0.301757   0.158965  
H  5.60042    3.29956   0.183486   0.0103865  -0.0901668 -0.441527  
H  5.55056    4.94057   0.853129  -0.158005   -0.10234    0.130491  
H  6.32489    3.60366   1.72848    0.297744    0.0832535  0.258385  
H  3.24601    1.29578   2.88425   -0.119071    0.0913658 -0.16243   
H  1.7153    -0.266528  1.86064   -0.00324969 -0.0364592 -0.0207846 
H  0.69768   -0.019997 -1.80202   -0.115564   -0.0838952  0.174114  
H  0.093712  -1.31092   0.926046  -0.0866021   0.0632434 -0.273047  
H -0.362474  -1.57657  -2.86648    0.166343    0.16133   -0.244089  
H -1.88961   -3.23791  -3.87322   -0.0520111  -0.0286666  0.155138  
H -3.00447   -4.58529   0.0552978  0.0606152   0.0704487 -0.261648  
H -1.54191   -2.8596    1.01718    0.076627   -0.122287   0.314608  
H  1.9364     1.91162  -1.83342    0.0214212  -0.0926814 -0.00316844
H  3.4555     3.49649  -0.804957   0.137158   -0.0157309 -0.00488929
36
Energy=-232.930938809 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69667   1.03448    0.959666   0.111196   0.291546    -0.154816  
N  6.02636   0.72563   -0.27297   -1.09523   -0.213004    -0.21782   
C  6.79915   0.422397  -1.45685    0.0844252  0.670527     0.205427  
C  4.70696   0.339501  -0.235729  -0.394482  -0.161484    -0.192342  
C  4.19742  -0.329371   0.877603  -0.381316  -0.444366    -0.0618946 
C  2.86588  -0.700431   0.932851  -0.491324   0.163787    -0.412865  
C  1.98127  -0.370386  -0.105613   0.931332   1.3148      -0.467746  
C  0.545758 -0.555506  -0.107658  -2.26094   -0.613724     0.671138  
C -0.469282  0.32184    0.0763097  1.21737    1.18681      1.24125   
C -1.92975   0.242346   0.3159     0.271315  -2.05248     -1.07714   
C -2.70747   0.495448   1.45467    0.388076  -0.158677    -0.662166  
C -4.0365    0.102911   1.48262    0.211294   0.375617     0.00307976
C -4.6044   -0.503373   0.370175   0.0497549  0.0639059   -0.489215  
N -5.98328  -0.864277   0.372886  -0.349415  -0.468065     0.681821  
O -6.48328  -1.30892   -0.639342   0.134285   0.150467    -0.170058  
O -6.58163  -0.763456   1.43227    0.0293344  0.150085    -0.164959  
C -3.85033  -0.759395  -0.77726   -0.328509   0.0450539   -0.0803705 
C -2.53273  -0.389169  -0.783936  -0.289761  -0.178271     0.242978  
C  2.50811   0.271423  -1.23693    0.0305514  0.116621     0.346278  
C  3.83454   0.609759  -1.31182    0.546501   0.0521767    0.388958  
H  7.33207   0.21508    1.24896    0.516089  -0.414942     0.388563  
H  6.02979   1.28049    1.8051     0.0349296 -0.185955    -0.733378  
H  7.3066    1.91417    0.764849   0.291146   0.14908      0.127515  
H  7.70407  -0.0784387 -1.15921    0.47229   -0.464348     0.0840912 
H  6.28401  -0.180007  -2.21606   -0.117748   0.195364     0.564239  
H  7.09766   1.3664    -1.90018    0.172214   0.277459    -0.464016  
H  4.85406  -0.660582   1.67509   -0.108848   0.222419    -0.108331  
H  2.51327  -1.24182    1.79564   -0.160908   0.000881423  0.0663299 
H  0.333317 -1.61497   -0.234216  -0.564773  -0.103105     0.240145  
H -0.236196  1.37935    0.193927   0.752963   0.0630219    0.0778801 
H -2.26933   0.96945    2.3051     0.180814   0.138692     0.344733  
H -4.64431   0.289675   2.36035    0.064766  -0.0677122   -0.142798  
H -4.29087  -1.24966   -1.6393    -0.073324   0.0849691    0.247067  
H -1.91002  -0.638529  -1.61987    0.064771   0.00988124  -0.286406  
H  1.85195   0.555659  -2.04766   -0.0515105 -0.0931523    0.0363947 
H  4.19623   1.16221   -2.16443    0.112668  -0.103884    -0.0715636 
36
Energy=-233.507266724 Properties=species:S:1:pos:R:3:forces:R:3
C  6.4724   -1.83852   -0.749366  -0.584461   -0.266902   -0.425655   
N  5.98622  -0.498907  -0.929094   0.219974   -0.16923    -0.437015   
C  6.79381   0.400607  -1.72228   -0.226046    0.231911    0.319175   
C  4.66169  -0.209331  -0.69866   -0.168301    0.21774    -0.105764   
C  3.68071  -1.18118   -0.897871  -0.656043   -0.00227263 -0.169615   
C  2.34876  -0.905131  -0.645977   0.264266    0.236412    0.311086   
C  1.95424   0.3416    -0.136189   0.254117   -0.309989   -0.252303   
C  0.594739  0.666641   0.218581  -1.24355    -0.246409    0.191661   
C -0.408194 -0.203047   0.486262   1.29319     0.152113    1.01275    
C -1.7864    0.0594515  0.933467  -0.303713    0.710827   -0.860518   
C -2.28956   0.548046   2.14746    0.136601   -0.264707   -0.742464   
C -3.64472   0.808907   2.27659    0.266129    0.0503821   0.0729491  
C -4.49321   0.62374    1.19335    0.0793255  -0.103142   -0.0993632  
N -5.88191   0.915466   1.32387   -0.527454    0.184907   -0.442865   
O -6.26534   1.51898    2.30421    0.121567   -0.0528977   0.205279   
O -6.61796   0.574603   0.411437   0.183738   -0.0227822   0.196459   
C -4.0128    0.144124  -0.0272871 -0.320097   -0.0861074   0.0774531  
C -2.67685  -0.132953  -0.135224  -0.125006   -0.270935    0.372697   
C  2.94164   1.32506    0.0286811 -0.144366   -0.182829    0.000632853
C  4.2584    1.06779   -0.253202   0.322187   -0.494721   -0.0121069  
H  7.38114  -1.8222    -0.172494   0.462461    0.0210627   0.230146   
H  6.66167  -2.38199   -1.69214    0.00511594  0.23766     0.0670044  
H  5.70912  -2.39237   -0.20673    0.195181   -0.104942    0.17082    
H  7.44328   0.930697  -1.04737    0.732185    0.352462    0.186617   
H  7.39613  -0.07444   -2.50727   -0.307174   -0.216953    0.290712   
H  6.14566   1.14225   -2.17686   -0.108017    0.0614456  -0.236674   
H  3.92859  -2.13625   -1.3487     0.0322948   0.141028    0.180114   
H  1.61455  -1.67032   -0.839017  -0.0897793   0.0151298  -0.0127605  
H  0.402218  1.73741    0.222246  -0.176826   -0.148503    0.240968   
H -0.193377 -1.27091    0.484709   0.0848842   0.111451   -0.172097   
H -1.63251   0.697067   2.97569    0.261676    0.0852165   0.286681   
H -4.04381   1.18199    3.21269    0.0005525  -0.076046   -0.144162   
H -4.68021  -0.0172394 -0.86757    0.00891618  0.113184    0.248486   
H -2.29121  -0.571639  -1.03387    0.0826771   0.0701429  -0.340431   
H  2.67555   2.29064    0.435461  -0.081375   -0.00218983 -0.0733656  
H  5.00336   1.82131   -0.0526256  0.0551719   0.0284845  -0.134534   
36
Energy=-232.817756562 Properties=species:S:1:pos:R:3:forces:R:3
C -3.48094    2.95056    1.49342    0.103551   0.271363   -0.186111 
N -2.45736    2.33821    2.29424   -0.109785  -0.406576   -0.307714 
C -2.66439    2.25989    3.72302    0.366863   0.0614641  -0.189924 
C -1.53396    1.51884    1.6882     0.308057  -0.294372    0.130452 
C -1.87296    0.797474   0.543104   0.238588  -0.628961   -0.114443 
C -0.943044  -0.0107528 -0.0859975  0.565813  -0.0524148   0.150019 
C  0.378523  -0.087969   0.380228   0.18893    1.4515      0.525034 
C  1.50042   -0.75703   -0.246579   0.976116  -1.16961    -1.34008  
C  2.70834   -0.30898   -0.6638    -0.402337   0.521107    2.18408  
C  3.89207   -1.00192   -1.22188   -0.949173  -0.984787   -0.933648 
C  5.06474   -1.53192   -0.665416  -0.834142   0.48995    -0.395755 
C  5.9618    -2.21568   -1.47097   -0.0211218  0.0793632  -0.0539908
C  5.67878   -2.40819   -2.81651   -0.566731   0.0744024   0.267286 
N  6.5832    -3.15222   -3.62874    0.963607  -0.134158   -0.912536 
O  6.24993   -4.236     -4.0608    -0.263459   0.208381    0.259089 
O  7.6496    -2.61994   -3.89323   -0.299164  -0.115813    0.345618 
C  4.51368   -1.89469   -3.39066    0.482587  -0.315976   -0.245747 
C  3.64731   -1.20036   -2.59036    0.462831   0.125768    0.115517 
C  0.702688   0.612852   1.55203   -0.170586   0.246102   -0.263694 
C -0.224987   1.38729    2.19946   -0.61834    0.270694   -0.0636909
H -4.45028    2.61406    1.81898   -0.656978  -0.0877939   0.0426404
H -3.39212    2.77469    0.406598   0.211206  -0.0131092   0.673249 
H -3.39778    4.02357    1.65327   -0.245769   0.338991   -0.0273632
H -2.15476    3.09635    4.16902    0.052331   0.600749    0.569372 
H -3.71293    2.25902    4.04741    0.162554   0.00730869 -0.437081 
H -2.17969    1.3647     4.09782   -0.0444763 -0.255552    0.0669647
H -2.89595    0.776213   0.182695   0.22718    0.106701    0.0168589
H -1.24798   -0.576519  -0.951313   0.0856177 -0.052104   -0.13818  
H  1.21929   -1.79543   -0.408781   0.491838  -0.260184   -0.305184 
H  2.9738     0.732301  -0.485597  -0.358788   0.151493    0.0973848
H  5.27484   -1.38898    0.371553   0.0575924  0.00034549  0.402321 
H  6.87344   -2.62459   -1.05093   -0.124341   0.0789149  -0.0537207
H  4.30255   -2.0304    -4.44639    0.128503  -0.0664736   0.181919 
H  2.78288   -0.731265  -3.0163    -0.286197  -0.0640437  -0.151932 
H  1.71549    0.589435   1.92925   -0.0239432 -0.113765   -0.0454633
H  0.0715457  1.96731    3.05889   -0.0984347 -0.0689071   0.138449 
36
Energy=-233.413427646 Properties=species:S:1:pos:R:3:forces:R:3
C -1.30709  -3.58275  -3.53031  -0.415151     0.117266   -0.234167 
N -1.78268  -3.08465  -2.2694   -0.0565272    0.712219    0.0697665
C -2.97081  -3.65986  -1.68055   0.167101     0.00763138 -0.447939 
C -0.931014 -2.34431  -1.48335   0.00938337   0.241823    0.385278 
C  0.44583  -2.56465  -1.53103   0.265355    -0.0384933   0.416965 
C  1.31122  -1.80839  -0.761006 -0.168128     0.553054    0.333596 
C  0.833233 -0.767203  0.049746 -1.28939      0.0612197  -1.02489  
C  1.63869   0.190369  0.776304  1.76339      0.716819    0.582781 
C  2.02446   1.44925   0.459611 -0.113585    -1.40143    -0.652624 
C  3.02744   2.28201   1.1144   -0.371233     0.0438262   0.81125  
C  4.22114   1.80837   1.67694  -0.390081     0.552613    0.123412 
C  5.03217   2.66997   2.39877   0.116763    -0.25448    -0.309773 
C  4.68124   4.00691   2.52949  -0.229395     0.314137   -0.253806 
N  5.53165   4.91249   3.22826   0.476111    -0.267997    0.724251 
O  5.11447   6.01603   3.51192  -0.128837     0.0714262  -0.240524 
O  6.62973   4.49951   3.56614  -0.110191     0.0795892  -0.183141 
C  3.50016   4.50194   1.97202   0.13184      0.0919906   0.0754596
C  2.69539   3.63612   1.28219  -0.0351443   -0.33859    -0.0532018
C -0.555058 -0.57434   0.119094  0.240299    -0.00936248 -0.247329 
C -1.41953  -1.34455  -0.615049 -0.000986015 -0.45309    -0.520694 
H -0.810033 -4.5277   -3.39305   0.347927    -0.678615   -0.181056 
H -0.628354 -2.90178  -4.07401  -0.318303    -0.0596075   0.600461 
H -2.18762  -3.72414  -4.15362  -0.0225665   -0.138318   -0.225747 
H -2.84042  -3.71195  -0.613506 -0.0380337    0.124291    0.485848 
H -3.8955   -3.11358  -1.90679   0.154176     0.0346924  -0.0906746
H -3.07105  -4.68132  -2.03176  -0.150048    -0.226513   -0.170375 
H  0.855942 -3.39684  -2.09327  -0.126243     0.261002   -0.0565731
H  2.36623  -2.02567  -0.800757  0.124656     0.111331    0.023252 
H  1.99814  -0.2751    1.69159   0.374189     0.353182    0.199107 
H  1.64785   1.90017  -0.457623 -0.175129    -0.142461    0.136747 
H  4.49174   0.781429  1.56715   0.0692232   -0.368064   -0.0352118
H  5.9543    2.31186   2.84167  -0.12077      0.109323   -0.0215115
H  3.2182    5.54311   2.09039   0.18515     -0.186016    0.06008  
H  1.74797   3.96826   0.906929 -0.196896     0.177694   -0.211561 
H -0.956416  0.229567  0.720142  0.0958283   -0.0259527   0.0654887
H -2.47587  -1.12864  -0.59276  -0.064756    -0.146135    0.0670606
36
Energy=-233.068046473 Properties=species:S:1:pos:R:3:forces:R:3
C  3.85333  -2.02407     4.63044  -0.285537    0.131279    0.125169 
N  4.36433  -1.53186     3.38128   0.00631604  0.025209   -0.315664 
C  5.77254  -1.67627     3.08881  -0.148574    0.113074    0.419636 
C  3.49186  -1.27588     2.34949  -0.0289517   0.167354   -0.34503  
C  2.30396  -1.99821     2.23268  -0.264081   -0.105097   -0.65995  
C  1.41001  -1.73092     1.21133   0.0447385   0.399636   -0.467428 
C  1.6492   -0.694092    0.296114  1.02865     1.07938     0.611775 
C  0.753497 -0.188945   -0.724635 -1.56823    -0.351298   -0.763909 
C  0.256289  1.04699    -0.967833  0.341238   -0.865134    1.25141  
C -0.812743  1.43655    -1.88182   0.283486   -0.315649   -0.845817 
C -1.98356   0.700518   -2.11233   0.533796    0.502346   -0.281217 
C -2.85826   1.09287    -3.11341  -0.172161    0.142624    0.130476 
C -2.59345   2.23439    -3.85801   0.597099    0.10239     0.396514 
N -3.49752   2.66911    -4.87033  -1.33835     0.12446    -0.623086 
O -3.31694   2.29066    -6.00896   0.29304     0.042392    0.17151  
O -4.44756   3.35677    -4.53117   0.578886   -0.212821    0.0856199
C -1.43664   2.98644    -3.64127  -0.416045   -0.00705801 -0.240685 
C -0.568438  2.57531    -2.6664    0.0744181  -0.398261    0.341632 
C  2.86179   0.00479265  0.398886 -0.115729   -0.00171992  0.430204 
C  3.76736  -0.280023    1.38798   0.0691438  -0.312683    0.563696 
H  4.53779  -2.74534     5.04291   0.176875   -0.347072    0.285532 
H  2.84885  -2.48026     4.57649   0.596701    0.242572   -0.0921142
H  3.78241  -1.16875     5.29919  -0.0573246   0.0716879   0.458224 
H  5.88937  -2.3009      2.2202    0.18492    -0.191682   -0.625461 
H  6.30131  -0.728079    2.92757  -0.218731   -0.0774443   0.0959317
H  6.23843  -2.20251     3.91513   0.178463    0.0990883   0.16729  
H  2.10519  -2.84817     2.87682  -0.0577884   0.253482   -0.120452 
H  0.516168 -2.32839     1.13427  -0.154444    0.0323127  -0.0602178
H  0.444592 -1.03086    -1.34057  -0.572096    0.208469   -0.291107 
H  0.583544  1.87808    -0.3444    0.198656   -0.160577   -0.0469807
H -2.18786  -0.172047   -1.53201  -0.0478513  -0.309685    0.195251 
H -3.76335   0.527343   -3.30244   0.12058     0.0676829   0.0103307
H -1.22204   3.86822    -4.23623  -0.117191   -0.184683    0.060712 
H  0.362393  3.08788    -2.52656   0.184956    0.262869    0.0849009
H  3.07069   0.820745   -0.278753 -0.0513602  -0.0990704  -0.0662069
H  4.65923   0.318833    1.48245   0.12248    -0.128371   -0.0404852
36
Energy=-233.213477609 Properties=species:S:1:pos:R:3:forces:R:3
C  1.02933    5.52926  -1.95584  -0.576657     0.413118   -0.504306  
N  0.0993624  4.4437   -1.81158   0.0555762   -0.580267    0.0844044 
C -1.19079    4.50671  -2.46154  -0.0557118    0.329741    0.649136  
C  0.562203   3.21965  -1.38874  -0.0445232   -0.270571    0.144276  
C  1.86145    2.81191  -1.69244   0.22208     -0.791189    0.00600884
C  2.34247    1.5923   -1.25095  -0.104568    -0.297446    0.518749  
C  1.5555     0.755478 -0.444566 -1.57338     -0.214802    0.508825  
C  1.87756   -0.512152  0.184415  1.41539     -0.633819   -0.449009  
C  1.10605   -1.53171   0.630688  0.2782       0.679332   -1.30272   
C  1.54866   -2.83669   1.12804   0.311519     0.381765    0.753051  
C  2.4796    -3.72103   0.565045 -0.432999     0.284755    0.49515   
C  2.83425   -4.87436   1.24713  -0.0365124    0.074268   -0.177995  
C  2.29781   -5.13117   2.50168   0.000890706  0.364746    0.229807  
N  2.70139   -6.29188   3.22372  -0.178394    -0.921208   -0.0208554 
O  2.90435   -6.21463   4.41752  -0.0724987    0.337897   -0.039203  
O  2.76586   -7.3365    2.59516   0.199114     0.268857   -0.0582273 
C  1.37378   -4.26098   3.08454   0.161346    -0.277401    0.14422   
C  1.01297   -3.13775   2.39074  -0.206463    -0.261351   -0.427095  
C  0.238451   1.15627  -0.17233  -0.153734     0.653286   -0.257045  
C -0.254817   2.34791  -0.637288  0.139544     0.435087   -0.132817  
H  2.04316    5.16741  -1.94986   0.229307     0.12977     0.091612  
H  0.930238   6.31651  -1.18745  -0.18098     -0.39093    -0.0112712 
H  0.815236   5.99028  -2.91784   0.288268     0.337028   -0.211906  
H -1.14602    5.25178  -3.23689  -0.00949198   0.23019    -0.512009  
H -1.5564     3.56289  -2.88606   0.45921      0.116318    0.246294  
H -1.90674    4.86324  -1.72868  -0.578097     0.0305128   0.119706  
H  2.48391    3.39464  -2.36312  -0.0598109   -0.153413    0.206148  
H  3.341      1.29666  -1.52913   0.101606    -0.118973    0.0264056 
H  2.96166   -0.585716  0.238702  0.0839988   -0.630293    0.163428  
H  0.0227573 -1.44163   0.561013  0.178216    -0.00449868  0.122883  
H  2.89625   -3.51586  -0.396302  0.177092     0.116912   -0.326767  
H  3.54922   -5.56658   0.817729 -0.123368     0.053136    0.0791943 
H  0.941679  -4.47219   4.05728   0.193385    -0.0595349  -0.156609  
H  0.251901  -2.48991   2.7778   -0.0927568    0.225343    0.244805  
H -0.3896     0.544197  0.459751  0.0656604    0.0992034  -0.0961098 
H -1.24791    2.65985  -0.355437 -0.0804601    0.0444312  -0.150157  
36
Energy=-232.929619514 Properties=species:S:1:pos:R:3:forces:R:3
C  2.09826   3.54619  -4.5428    -0.592551  -0.605778   -0.306209 
N  1.47224   3.69902  -3.25907   -0.422554   0.398824   -0.0215245
C  0.489241  4.74802  -3.10286    0.535785   0.072628    0.316359 
C  1.50259   2.66794  -2.34952   -0.196318  -0.215655    0.315486 
C  1.54332   1.34287  -2.78432   -0.217654  -0.403073    0.320501 
C  1.59765   0.300782 -1.87611    0.0492962  0.10286     0.645741 
C  1.66401   0.549032 -0.496311  -0.759744   0.783541   -0.776802 
C  1.71753  -0.430243  0.566329  -0.265512  -2.30489     1.06226  
C  0.743646 -1.28281   0.964516  -1.68063    1.08629    -0.297724 
C  0.547497 -2.28831   2.03897    2.40504    0.261063    0.0654347
C -0.349593 -2.37304   3.1131     0.534212   0.0330603  -0.63376  
C -0.143472 -3.31319   4.1105    -0.310734  -0.127827   -0.315363 
C  0.926565 -4.19359   4.02367    0.262034  -0.0760621  -0.389833 
N  1.1276   -5.19405   5.01872   -0.393915  -0.129525    0.957806 
O  2.25916  -5.44234   5.37963    0.138822  -0.0199768  -0.362781 
O  0.135332 -5.70978   5.50851    0.122203   0.179048   -0.25859  
C  1.82897  -4.13159   2.95943    0.0359632 -0.274457    0.287977 
C  1.62884  -3.1831    1.99326   -0.0216866 -0.0783577   0.43381  
C  1.5876    1.88236  -0.0653148  0.314824  -0.173652   -0.17892  
C  1.49789   2.91702  -0.960256   0.233006   0.0277041  -0.645974 
H  2.89475   4.26236  -4.65029    0.377492   0.415841   -0.0932621
H  1.40663   3.65555  -5.39703    0.0356307  0.0420036   0.315471 
H  2.50826   2.53938  -4.58803    0.268413   0.201993   -0.194372 
H  0.825989  5.59882  -3.66945    0.0163322  0.401848   -0.358289 
H -0.535435  4.49445  -3.40354    0.171798  -0.253386   -0.0824299
H  0.485322  5.0501   -2.06098   -0.244272   0.0589986   0.14244  
H  1.43133   1.09963  -3.83558    0.119843   0.0260277   0.201726 
H  1.59826  -0.711351 -2.24683    0.0156934 -0.12898     0.0823091
H  2.70089  -0.472403  1.02985   -0.139477  -0.0242397   0.378531 
H -0.23196  -1.22937   0.483033   0.0434395  0.594442   -0.538745 
H -1.17604  -1.6997    3.17205   -0.280554   0.305372    0.0658507
H -0.828664 -3.38291   4.94739    0.127015  -0.00128781 -0.0992583
H  2.67513  -4.80856   2.90226   -0.197913   0.0503674   0.156992 
H  2.34437  -3.06195   1.20454    0.133867  -0.135603   -0.227895 
H  1.65324   2.11067   0.989284  -0.0984836 -0.101233    0.0185542
H  1.50885   3.93406  -0.601812  -0.118718   0.0120719   0.0144811
36
Energy=-233.138725956 Properties=species:S:1:pos:R:3:forces:R:3
C -0.37839    3.80338  -4.10732   0.557952   0.710469    0.00514936
N  0.68352    2.84254  -3.9943   -0.133469  -0.576946   -1.16126   
C  1.8495     3.0066   -4.83268  -0.237474  -0.0207558   0.136718  
C  0.737055   2.01416  -2.89783   0.232705  -0.216845    0.082957  
C  0.249589   2.44357  -1.66312   0.111771  -0.0552926   0.354669  
C  0.278323   1.60809  -0.560893  0.233202  -0.60263    -0.0704663 
C  0.751354   0.290886 -0.666163  0.454798   1.00343    -0.598433  
C  0.84446   -0.682766  0.398121  0.108889  -0.721711    2.30981   
C  1.58061   -0.601857  1.53189   1.17471    0.625741   -1.20149   
C  1.88983   -1.51768   2.64985  -1.68199   -0.95633    -0.353746  
C  2.97819   -2.37969   2.84503  -0.65827    0.383551    0.0192306 
C  2.93253   -3.32979   3.8532    0.257384   0.331474   -0.0491497 
C  1.82784   -3.39953   4.69131  -0.295822   0.350576    0.186742  
N  1.79503   -4.34017   5.76168   0.195025  -0.8834     -0.135997  
O  0.860765  -4.32725   6.53582  -0.0256479  0.263712    8.4816e-05
O  2.69461   -5.16443   5.80445  -0.0214629  0.214014    0.092081  
C  0.735217  -2.54666   4.51938   0.0647324 -0.0922647   0.318571  
C  0.781611  -1.62887   3.50514   0.137311  -0.251066   -0.0733714 
C  1.27186   -0.122328 -1.90216  -0.379899   0.0472196   0.0723601 
C  1.27825    0.713781 -2.98861  -0.3997     0.454718   -0.101802  
H -1.31675    3.37036  -3.80595  -0.313238  -0.219309    0.123272  
H -0.49277    4.22423  -5.12211   0.283423  -0.479543    0.31599   
H -0.130716   4.62876  -3.44307  -0.331944   0.612036    0.111289  
H  2.45572    2.1218   -4.74367   0.233069  -0.308537   -0.144826  
H  1.62427    3.18701  -5.89164  -0.227523  -0.082293    0.317242  
H  2.44492    3.83078  -4.45454   0.262794   0.485261   -0.0377413 
H -0.0671181  3.47092  -1.51791  -0.119536  -0.247264   -0.136377  
H -0.0795933  1.98309   0.384157 -0.0212083 -0.0810728   0.12458   
H  0.189965  -1.53614   0.233788  0.303287  -0.242103    0.115754  
H  2.22436    0.2641    1.68085  -0.113516   0.363322   -0.474289  
H  3.82948   -2.31743   2.2037    0.296438  -0.00759766 -0.275097  
H  3.76687   -4.00394   4.00855  -0.15738    0.0601484  -0.00140766
H -0.135184  -2.61439   5.16387   0.241107  -0.113997   -0.0393368 
H -0.0704928 -1.01152   3.30136  -0.209042   0.212284    0.0569288 
H  1.62855   -1.13561  -2.02317   0.0696368  0.0158451   0.117629  
H  1.6225     0.345901 -3.94209   0.10888    0.0251603  -0.00627207
36
Energy=-233.000486791 Properties=species:S:1:pos:R:3:forces:R:3
C -0.105831   0.597799   5.49955   0.512487   0.550358  -0.173965 
N -0.904655   0.894793   4.34331  -0.0601156  0.44009    0.471247 
C -2.14012    1.61511    4.55592  -0.0367758 -0.287155  -0.379024 
C -0.346032   0.845414   3.08759  -0.010636   0.135353  -0.362252 
C  1.00819    1.12687    2.9049    0.159404   0.345075  -0.521059 
C  1.583      1.0566     1.64855  -0.282024  -0.330623  -0.497472 
C  0.83271    0.652166   0.533492 -0.959279  -0.789133   1.16936  
C  1.35512    0.394657  -0.790333  1.63629   -0.388855  -1.79354  
C  1.85018   -0.741184  -1.33683   0.389593   0.501707   1.94967  
C  2.6316    -1.01534   -2.55326  -0.768607   1.10418   -1.11422  
C  3.99628   -0.78856   -2.78113  -0.766092  -0.099437  -0.0738091
C  4.50678   -0.891257  -4.06566   0.0852421 -0.369072   0.278546 
C  3.67506   -1.25648   -5.11564  -0.120202  -0.0288035  0.188026 
N  4.21416   -1.38695   -6.4283   -0.220175  -0.0907217 -0.873041 
O  5.33724   -1.82519   -6.56598   0.0953135  0.149694   0.315811 
O  3.48957   -1.0837    -7.3629    0.0655503 -0.0455781  0.302956 
C  2.31394   -1.49346   -4.91071   0.233942  -0.0359868 -0.39183  
C  1.81667   -1.3652    -3.64207   0.24021    0.154681   0.198458 
C -0.536103   0.404411   0.718764  0.348433  -0.0585748  0.0902861
C -1.11832    0.507088   1.95568   0.152741   0.0525195  0.735932 
H -0.545044  -0.217395   6.04854  -0.243704  -0.379156   0.339472 
H  0.0308807  1.45292    6.18518  -0.180039  -0.0870745 -0.217939 
H  0.88178    0.306755   5.14779  -0.0302597 -0.244654   0.264573 
H -2.92905    0.886932   4.6311   -0.734124  -0.263554   0.328688 
H -2.16035    2.26453    5.44051   0.368656  -0.262072  -0.161805 
H -2.35174    2.21306    3.67589   0.0004473  0.260337  -0.100946 
H  1.61253    1.50332    3.72339  -0.0912872 -0.158161  -0.143561 
H  2.62519    1.30926    1.53969   0.101848  -0.0576427 -0.119724 
H  1.37164    1.32338   -1.35674   0.302859  -0.111977  -0.421427 
H  1.81791   -1.66222   -0.75619  -0.2226     0.131407   0.37488  
H  4.63435   -0.516025  -1.96967   0.208557   0.164227   0.297126 
H  5.55939   -0.71281   -4.25249  -0.154332  -0.0107137 -0.0195934
H  1.66152   -1.76122   -5.73545   0.24567    0.0689642  0.0532748
H  0.764455  -1.46764   -3.46578  -0.270112  -0.16797    0.0129335
H -1.13999    0.0743497 -0.114899  0.0733274  0.0665479 -0.0537264
H -2.15714    0.245126   2.07906  -0.0702     0.141771   0.047706 
36
Energy=-233.056691857 Properties=species:S:1:pos:R:3:forces:R:3
C -0.847189  5.33533  -1.93625  -0.360012   0.645142  -0.0627331 
N  0.213183  4.42752  -1.58781   0.318799   2.98471    0.210783  
C  1.5519    4.76655  -2.02417   0.576804   0.235902  -0.0390168 
C -0.140427  3.16505  -1.20251  -0.516391  -2.06878    0.564167  
C -0.446558  2.82411   0.141126  0.774418   1.21674   -0.908771  
C -0.765289  1.54938   0.501812  0.0801685  0.13666    0.34007   
C -0.863553  0.525556 -0.42261   0.455216   0.332976  -0.71469   
C -1.09539  -0.837178 -0.100912 -0.511569  -0.628732   0.262455  
C -1.70094  -1.25991   1.02595   0.493785  -0.362906  -0.795258  
C -2.02254  -2.63007   1.34729  -0.551865   0.0224873  1.06802   
C -1.71557  -3.76683   0.591093 -0.037177  -0.353322  -0.527186  
C -2.19218  -5.05167   0.865194 -0.0453651  1.84036    1.20921   
C -2.92884  -5.19552   2.05191  -0.244588   0.230429  -0.351008  
N -3.4853   -6.45975   2.40968   0.314898  -1.05643   -0.664329  
O -3.41451  -7.35774   1.56415  -0.113737   0.726594   0.678265  
O -3.96447  -6.61277   3.51764   0.0227275  0.189297  -0.192884  
C -3.20798  -4.10055   2.87534   0.959673   0.302798  -0.58805   
C -2.74015  -2.83585   2.54483  -0.344732  -0.580811   0.361271  
C -0.654382  0.857236 -1.76271   0.149483   0.952196   0.00928842
C -0.283548  2.13183  -2.14872  -0.711534   0.274872   0.724324  
H -1.38642   5.03033  -2.8318    0.0313768 -0.131026  -0.585104  
H -0.530866  6.39348  -2.09092   0.170801  -0.898486   0.227381  
H -1.61401   5.34343  -1.17199  -0.13076    0.0320555  0.543108  
H  1.78274   4.11899  -2.84851   0.613794  -0.382279  -0.746024  
H  1.75604   5.83496  -2.39102  -0.905468  -1.41493    0.817175  
H  2.27306   4.54159  -1.21041  -0.299143   0.222687  -0.303313  
H -0.333526  3.59066   0.899078 -0.116981  -0.0279137 -0.0934623 
H -0.873908  1.35964   1.54379  -0.189323  -0.249492   0.544724  
H -0.825138 -1.5095   -0.891913  0.0753928 -0.399399  -0.0875834 
H -2.00352  -0.474663  1.68504  -0.23367   -0.0818243  0.59186   
H -1.09255  -3.59738  -0.273618 -0.0292591 -0.229917  -0.159633  
H -1.97347  -5.88498   0.258962  0.175354  -0.605051  -0.480119  
H -3.69481  -4.30651   3.7951   -0.463902   0.0504487  0.524388  
H -2.93865  -2.02715   3.25171   0.0701139 -0.153825  -0.466401  
H -0.857207  0.160442 -2.5331   -0.0232537 -0.730051  -0.457006  
H -0.34804   2.40786  -3.1797    0.545926  -0.0411803 -0.45392   
36
Energy=-230.948327467 Properties=species:S:1:pos:R:3:forces:R:3
C -6.69879    1.28551      0.13517   -0.501578   0.515796   -0.113419 
N -6.11025   -0.0153647    0.311991  -3.02413    0.439641   -0.522555 
C -6.84151   -0.974315     1.11398   -0.402808  -0.430154    0.165957 
C -4.77829   -0.146173     0.0361337  2.3053    -0.293722   -0.421998 
C -4.28314   -0.44689     -1.2599    -1.54964   -0.171995    1.29031  
C -2.95086   -0.602976    -1.49924    1.28313   -0.417158   -0.233355 
C -1.99967   -0.424779    -0.511353   0.895083   1.50902     2.27725  
C -0.523106  -0.47407     -0.203854   0.877187  -0.684337   -2.81824  
C  0.424203   0.483131    -0.164179  -0.417976   1.53188     2.56057  
C  1.9083     0.50031      0.166293  -0.964099  -2.87259    -2.05594  
C  2.91674    1.31222      0.697473  -0.906159   0.620008   -0.0261732
C  4.28176    1.1412       0.451384  -1.48171   -1.64123    -0.677012 
C  4.63682   -3.58628e-05 -0.285604  -0.607698   0.384481    0.0915185
N  6.00306   -0.261543    -0.603713   1.46605    0.811214   -0.515349 
O  6.59148    0.616562    -1.24326   -0.641439  -0.788855    0.673105 
O  6.53297   -1.28884     -0.223665  -0.554404   0.242787   -0.180569 
C  3.66917   -0.877587    -0.78409   -0.0766718  0.346142    1.00455  
C  2.32153   -0.648667    -0.541171   1.83476   -0.570928   -0.210736 
C -2.4582    -0.0405408    0.75029   -1.89351    0.330522   -0.0502101
C -3.8067     0.07801      1.03067   -0.345667   0.405746   -0.865807 
H -6.2939     2.02867      0.820418   0.0889454  0.179612    0.576806 
H -7.80884    1.31906      0.236912   0.827538  -0.453719   -0.0215898
H -6.45887    1.68716     -0.841197   0.0264246 -0.0736372  -0.560089 
H -6.30866   -1.07523      2.04029    0.171797  -0.391148    0.932834 
H -7.92923   -0.739264     1.39573    1.6381     0.140681   -0.883159 
H -6.82576   -1.96354      0.609943  -0.142143   0.401056    0.164544 
H -5.00249   -0.639883    -2.04739    0.117227   0.142328    0.0394685
H -2.67488   -0.933669    -2.47289    0.414751   0.00762385 -0.632887 
H -0.280258  -1.51705     -0.266794   0.656432  -0.543534    0.328807 
H  0.0472517  1.46996     -0.0009271 -0.530511   0.841715   -0.497885 
H  2.57926    2.13587      1.30764    0.171912   0.267909    0.0508355
H  5.01849    1.7884       0.836252   0.459949   0.538913    0.332569 
H  4.02216   -1.7599      -1.25559    0.0742739 -0.542306   -0.487779 
H  1.61241   -1.39555     -0.905019   0.380774   0.518312    0.0609634
H -1.78084    0.254609     1.50807    0.519473   0.0282568   0.589158 
H -4.11539    0.581109     1.92223   -0.16897   -0.328331    0.635493 
36
Energy=-231.400959643 Properties=species:S:1:pos:R:3:forces:R:3
C -6.58145   2.31616    0.35641    -0.534248   0.0142151  0.120733 
N -5.21242   2.7306     0.513599   -0.884507   1.24436    1.49153  
C -4.87822   4.14036    0.517899    0.45083    0.166671  -0.281353 
C -4.25597   1.77705    0.305569    1.75135   -1.85097   -0.28133  
C -3.80422   0.899701   1.3261     -1.16598    1.40366   -0.410631 
C -2.82587  -0.0208464  1.09797     0.546485  -0.150483   0.192118 
C -2.25428  -0.193826  -0.149346    2.36357    2.88247   -0.110124 
C -0.828335 -0.647934  -0.402525   -1.61753   -2.03487    0.7605   
C  0.439011 -0.437062   0.00314543 -3.10378   -0.889865   0.4991   
C  1.47198  -1.46156   -0.0678566   1.86869    1.01698   -1.14833  
C  1.47196  -2.84982    0.108306   -0.617216   0.157388   0.32105  
C  2.61445  -3.65327    0.0605917   0.15634    2.1466    -0.718558 
C  3.80639  -3.00841   -0.306938   -0.893186   0.191136   0.194986 
N  5.02729  -3.74373   -0.380103    1.48993   -0.754762   0.911539 
O  5.76079  -3.66355    0.61079    -0.776759   0.0641719 -1.04811  
O  5.28421  -4.42317   -1.35629    -0.413331   0.451731   0.334219 
C  3.84573  -1.63316   -0.556081   -0.748418  -0.631131  -0.0584202
C  2.6899   -0.869443  -0.464685    0.890424  -0.488659   0.119198 
C -2.74686   0.597161  -1.18922    -0.964065   0.248381   0.285659 
C -3.70473   1.57039   -0.97379    -0.772216  -0.982539   0.61589  
H -7.27077   3.15651    0.42312     0.144161   0.175146   0.331283 
H -6.94411   1.53981    1.07015     0.582385   0.422251  -0.17926  
H -6.75042   1.93141   -0.641388    0.0114272 -0.466965  -0.536159 
H -5.81778   4.6528     0.600228   -0.343342   0.487159   0.0550821
H -4.21038   4.56306    1.35041    -0.660077  -1.16515   -0.867526 
H -4.42797   4.42259   -0.45704     0.0643216  0.072722   0.389541 
H -4.19613   1.03876    2.32706    -0.0679861 -0.112097  -0.117946 
H -2.47169  -0.562548   1.94333     0.354037  -0.484637   0.359683 
H -1.12841  -1.55253   -0.894864    1.194     -1.06643   -0.782052 
H  0.57784   0.460232   0.567207    0.676705   0.304256   0.134555 
H  0.512029 -3.2922     0.326078   -0.023439  -0.225835   0.13536  
H  2.59117  -4.69255    0.231259   -0.126589  -0.768862   0.147661 
H  4.76398  -1.23826   -0.9114      0.540183   0.474912  -0.0891778
H  2.76611   0.18869   -0.724719   -0.197558  -0.397492   0.247648 
H -2.46126   0.41596   -2.1921      0.616109  -0.0688435 -0.695916 
H -4.21558   1.99851   -1.80987     0.209304   0.615372  -0.322445 
36
Energy=-230.253660201 Properties=species:S:1:pos:R:3:forces:R:3
C -5.79521   -3.35807   0.411071 -0.521298  -0.192249   0.215954 
N -4.39513   -3.68887   0.379563 -0.926035  -1.47856   -0.437839 
C -3.9152    -4.841     1.1152    0.438629   0.0306584  0.279035 
C -3.54432   -2.70076  -0.029211  1.67081    1.86621   -0.77338  
C -3.20168   -2.4899   -1.39063  -0.627294  -1.13403    1.39619  
C -2.32531   -1.51648  -1.76618   1.34364    0.864659  -0.536194 
C -1.76081   -0.642755 -0.854925  0.86483    1.88053    4.62227  
C -0.627965   0.38962  -0.513609  0.508592   0.158879  -4.37123  
C -0.374062   1.48373   0.230475 -1.72297   -0.540513   0.310265 
C  0.569082   2.6306    0.261922  2.2006    -1.49123   -1.16481  
C  0.461414   3.83227  -0.447095 -0.449944  -0.156075  -0.30887  
C  1.54358    4.64559  -0.794264  0.20722   -1.48488    1.80338  
C  2.79267    4.2619   -0.280257 -0.761187  -0.461177  -0.508085 
N  3.95567    5.01652  -0.61861   1.06332    1.38734    0.454687 
O  4.05313    6.14143  -0.117223 -0.329899  -1.11586   -0.626451 
O  4.81093    4.51652  -1.32509  -0.515768  -0.0205486  0.268014 
C  2.94144    3.10319   0.487976 -0.855422   0.742161   0.0169342
C  1.84139    2.30821   0.780299  0.395306   0.37228    0.0373878
C -2.15308   -0.77449   0.478643 -2.16208   -1.82688    0.420895 
C -3.00328   -1.78316   0.891995 -0.781844   0.0507992 -0.682424 
H -6.09672   -2.68864  -0.393133  0.466412   0.257749  -0.0480104
H -6.16318   -2.90961   1.36352   0.387368  -0.100259  -0.214356 
H -6.38578   -4.24764   0.231985 -0.153464  -0.459897   0.122419 
H -4.78374   -5.25709   1.58919  -0.321514  -0.393252   0.356243 
H -3.41694   -5.70527   0.547291 -0.534011   1.44368    0.145671 
H -3.22063   -4.5147    1.91768  -0.0991467 -0.25639   -0.345033 
H -3.58827   -3.18568  -2.12636  -0.0368332  0.201989   0.0336851
H -2.04151   -1.49768  -2.79215   0.183309   0.289849  -0.700763 
H -0.0253144  0.120364 -1.35921   1.55367    0.924243  -0.488233 
H -0.989209   1.57836   1.09951  -0.980029   0.338839   0.547173 
H -0.535887   4.1019   -0.758999 -0.0235368  0.0892837 -0.318297 
H  1.43827    5.52857  -1.35909  -0.177047   0.637238  -0.432361 
H  3.89915    2.92964   0.909939  0.576685  -0.404565   0.194352 
H  2.00431    1.44621   1.43106  -0.233482   0.182686  -0.430152 
H -1.87669   -0.051432  1.20041   0.116895   0.181839   0.529422 
H -3.45516   -1.72549   1.85934   0.235531  -0.384538   0.632512 
36
Energy=-230.209999013 Properties=species:S:1:pos:R:3:forces:R:3
C -6.87988    0.655973   -0.688824  -0.622852  0.348027   -0.228365 
N -6.0831     0.133918    0.389481  -1.58717  -0.338353    0.620389 
C -6.53602    0.313309    1.75397    0.374865  0.152143    0.435433 
C -4.78011   -0.168761    0.11036    2.45661  -0.583574   -0.515176 
C -4.36865   -1.43622    -0.379101  -1.27193   1.08577     0.922059 
C -3.05774   -1.7204     -0.618625   1.56252  -0.592873    0.0462151
C -2.0583    -0.779044   -0.453052   2.01843   4.57551     1.43129  
C -0.526009  -0.486229   -0.183872  -0.235756 -4.04302    -1.87173  
C  0.430736   0.462031   -0.158494  -2.01393  -0.753442    2.62184  
C  1.87648    0.267318    0.16849    0.21001  -0.743598   -2.37396  
C  2.78075    0.302241    1.23591   -0.812866  0.49098     0.326016 
C  4.16957    0.228149    1.09885   -1.47244  -0.553783   -1.69488  
C  4.64866   -0.0152039  -0.198409  -0.316261  0.237393    0.659627 
N  6.05542   -0.102059   -0.423621   0.804862  0.531997   -1.09815  
O  6.43342    0.239109   -1.54925   -0.222574 -0.446174    0.913537 
O  6.81072   -0.447664    0.46558   -0.559232  0.0693589  -0.108471 
C  3.78063   -0.122091   -1.28929   -0.230262 -0.211966    0.859674 
C  2.40866   -0.00923658 -1.1089     1.44513  -0.171684   -0.27908  
C -2.45067    0.501513   -0.0582668 -2.91257   0.456872   -0.0795545
C -3.76748    0.801804    0.23659   -0.491992 -0.359499   -0.879674 
H -6.28643    0.995971   -1.53618    0.433088  0.196792    0.214558 
H -7.56125    1.49398    -0.411061   0.57559  -0.45986     0.130623 
H -7.49739   -0.125984   -1.11239   -0.553821 -0.436069   -0.0814646
H -7.55937    0.626819    1.67258   -0.539296  0.135489    0.175608 
H -6.53239   -0.579401    2.47564    0.381621  0.793519   -1.37307  
H -5.97009    1.14057     2.23173   -0.119843 -0.353354    0.125311 
H -5.11887   -2.21259    -0.475407   0.115557  0.104578   -0.138562 
H -2.82587   -2.72617    -0.879758   0.33882  -0.606231   -0.36094  
H -0.293374  -1.53289    -0.217373   1.91584  -0.62348     0.51305  
H  0.0623656  1.45651    -0.0247359  0.350085  0.841608   -0.329734 
H  2.34278    0.428264    2.21412    0.140095  0.12632     0.228133 
H  4.82994    0.291731    1.91717    0.440974  0.051929    0.655338 
H  4.21358   -0.39158    -2.21951    0.16381   0.00456409 -0.694025 
H  1.77376   -0.157202   -1.9853     0.163398  0.189711    0.438443 
H -1.76114    1.30444    -0.0551978  0.179818  0.490102    0.129156 
H -4.06735    1.82497     0.317154  -0.108344  0.394303    0.660524 
36
Energy=-232.599687292 Properties=species:S:1:pos:R:3:forces:R:3
C -1.04928    5.5334   -0.993853   -0.029077   0.561255     0.214251 
N -1.35051    4.51028  -1.96009     0.111604   0.441951    -0.186615 
C -2.02087    4.84998  -3.19902    -0.898628   0.175089    -0.0355632
C -1.34185    3.22521  -1.49552     0.0604639 -2.41873      0.855194 
C -0.169377   2.42585  -1.45463    -0.754468   1.4416      -0.826192 
C -0.196692   1.1362   -1.0157      0.226677  -0.457799     0.0352666
C -1.35124    0.546945 -0.533792   -0.995772   1.02038      0.102218 
C -1.54667   -0.778558 -0.0454133   0.977378  -1.81979      0.439615 
C -0.657282  -1.43107   0.728163    0.347219   0.198428    -0.700087 
C -0.577636  -2.79948   1.22732    -1.16838   -0.369038     0.944143 
C -0.798353  -3.94158   0.449372   -0.410249  -0.160065    -0.313158 
C -1.07726   -5.20944   0.966896    0.735053   1.61042      1.20306  
C -1.0074    -5.33388   2.36377    -0.193094   0.409517    -0.297199 
N -1.29332   -6.58031   2.99678    -0.81409   -1.22292     -0.428475 
O -2.22522   -7.23741   2.52128     0.865914   0.621885     0.351181 
O -0.612451  -6.9552    3.93298    -0.165283   0.452941    -0.184551 
C -0.726885  -4.23508   3.18162     0.627923   0.0175726   -1.09393  
C -0.488137  -2.98661   2.62317     0.120859  -0.300499     0.264498 
C -2.49682    1.3435   -0.481035    0.339996   1.01126     -0.449555 
C -2.50672    2.63878  -0.964007    0.940447   0.0459495    0.444834 
H -0.0499855  5.94682  -1.1215      0.493453  -0.171013    -0.0496578
H -1.14791    5.24483   0.0788399  -0.0650098 -0.275199    -0.860264 
H -1.69623    6.38699  -1.15203    -0.506324   0.25835      0.0131676
H -1.24639    5.18472  -3.86255     0.354923   0.313439    -0.758236 
H -2.6133     4.05394  -3.77618     0.892378   0.688339     1.45278  
H -2.69717    5.71085  -3.01356     0.0556187 -0.389536    -0.20187  
H  0.743128   2.83931  -1.86845    -0.0700203 -0.000422074  0.148951 
H  0.702533   0.57582  -1.12007     0.47798   -0.50122      0.18786  
H -2.47058   -1.22589  -0.3569     -0.243371  -0.369753     0.024292 
H  0.171255  -0.8352    1.04604     0.553926   0.360431     0.230507 
H -0.776311  -3.78957  -0.618802   -0.167793  -0.144426    -0.135767 
H -1.27392   -6.04605   0.357656   -0.153132  -0.608282    -0.500338 
H -0.607106  -4.4291    4.21767    -0.0649647  0.0873568    0.699456 
H -0.218229  -2.17607   3.3038     -0.268011  -0.11887     -0.418339 
H -3.37153    1.00568   0.00980304 -0.645228  -0.498773     0.248304 
H -3.31832    3.2873   -0.711031   -0.568915   0.110184    -0.419782 
36
Energy=-230.676221899 Properties=species:S:1:pos:R:3:forces:R:3
C -0.149424   2.11407   -5.33345   0.322967  -0.196037   -0.576937  
N -0.213393   2.62436   -3.98939   0.549602   1.26423    -1.376     
C  0.635892   3.73817   -3.61929   0.671596  -0.0969753  -0.334352  
C -0.755711   1.78895   -3.05381  -0.984709  -1.56909     1.75163   
C -2.14699    1.73865   -2.77608   1.46749    0.807605   -0.947894  
C -2.65628    0.918136  -1.81482  -0.607433  -0.522892    1.22599   
C -1.86032    0.0482195 -1.09223   4.59758    0.248783    2.93918   
C -1.73733   -0.558764   0.375317 -4.26208    0.00958486 -1.73913   
C -1.02804   -0.798276   1.49547  -1.6088     1.97605    -2.28671   
C -1.61455   -1.3924     2.69118   1.24396   -1.54947     0.516926  
C -2.84502   -1.26127    3.34469  -0.153111   0.523932   -0.298773  
C -3.17418   -1.89502    4.54598   1.76259   -0.551275   -1.29271   
C -2.22868   -2.80783    5.0404    0.0994092  0.704998   -0.0166259 
N -2.45906   -3.47579    6.28009  -1.16754   -0.706136    0.463377  
O -3.63471   -3.71044    6.57863   1.01754    0.40229    -0.240716  
O -1.50927   -3.82046    6.95809  -0.124303   0.196125   -0.316011  
C -1.01029   -3.02198    4.38878  -0.703379   0.397037   -0.54713   
C -0.713527  -2.34443    3.21387  -0.0464234 -0.445468    0.968204  
C -0.501369   0.0164384 -1.41141   0.710429   1.0924     -2.27169   
C  0.0473573  0.871871  -2.34856  -0.734974  -0.477565   -0.89482   
H -1.11136    2.14182   -5.84306  -0.461808  -0.160525    0.222046  
H  0.249417   1.07878   -5.44647  -0.133461   0.438492    0.378341  
H  0.473907   2.76042   -5.93833   0.376301   0.145698    0.00468817
H  0.165033   4.21899   -2.78308  -0.183868   0.317987    0.498667  
H  1.72417    3.54879   -3.30699  -1.12201   -0.257279   -0.523501  
H  0.643517   4.46279   -4.46057   0.10156   -0.438966    0.449098  
H -2.79418    2.44014   -3.28979   0.0172391 -0.205498   -0.0224882 
H -3.69325    1.02193   -1.59702  -0.691019  -0.107181    0.259079  
H -2.75037   -0.891341   0.257567 -1.03667   -1.15946     1.92349   
H -0.0693786 -0.326094   1.51967   0.666915  -0.316685    0.495427  
H -3.55178   -0.592345   2.8782   -0.171523   0.138464    0.133763  
H -4.09606   -1.75162    5.03519  -0.69484    0.154985    0.344228  
H -0.389005  -3.78885    4.77775   0.582928  -0.337756    0.234355  
H  0.227004  -2.5914     2.7164   -0.377127   0.305462    0.115541  
H  0.135289  -0.724665  -1.00448   0.432297  -0.40322     0.515887  
H  1.02793    0.676367  -2.72742   0.644665   0.377356    0.245581  
36
Energy=-231.940458308 Properties=species:S:1:pos:R:3:forces:R:3
C  0.51552  -4.98533  -2.06463   -0.142666   -0.605986  -0.0838937 
N  0.835602 -3.65751  -2.51774   -0.314374   -0.920356  -1.76704   
C  1.90933  -3.45478  -3.46901    0.284449    0.388753   0.0616272 
C  0.341862 -2.6245   -1.77178   -0.959667    1.88534    1.31732   
C -0.949547 -2.07152  -1.9762     1.1715     -0.953563  -0.754317  
C -1.40357  -1.02015  -1.23788   -0.149965   -0.0406107 -0.337863  
C -0.660089 -0.46528  -0.212316   0.859196    0.0112802 -0.922876  
C -1.03779   0.717963  0.47692   -0.799737    0.689967   1.04878   
C -2.2761    1.24873   0.484219  -0.727067   -2.2341     1.98559   
C -2.89914   2.11541   1.53807    1.58036     2.1182    -1.51185   
C -3.77878   2.0847    2.626     -0.0951352  -0.893269  -0.576363  
C -4.29073   3.21917   3.26159    1.6639      0.292788  -1.56116   
C -3.77597   4.45228   2.8302    -0.00963326 -0.709649  -0.31067   
N -4.24112   5.67284   3.40471   -1.46572     0.831472   0.558099  
O -5.45068   5.89979   3.29614    1.19347    -0.336187   0.0986101 
O -3.46636   6.4087    3.98682   -0.0515062  -0.427478  -0.478448  
C -2.84614   4.53134   1.789      0.0196029  -0.680228   0.771863  
C -2.39041   3.37777   1.16518   -0.365284    1.37177    0.72741   
C  0.576339 -1.05161   0.0653386 -0.0728495  -0.624252  -0.495329  
C  1.07974  -2.08763  -0.699105  -1.10253    -0.428819   0.0604533 
H  0.793229 -5.74301  -2.79579   -0.172141    0.140473  -0.381289  
H -0.550083 -5.17015  -1.79259    0.572945    0.592284  -0.326945  
H  1.11176  -5.24207  -1.19817    0.205049   -0.0679666  0.760516  
H  2.30451  -4.43361  -3.6636     0.392879   -0.401815  -0.267288  
H  1.67532  -2.99561  -4.49476   -0.306593   -0.342231   1.45149   
H  2.71869  -2.85424  -3.003     -0.296553   -0.078426  -0.322518  
H -1.54046  -2.45032  -2.80214    0.0135973  -0.0649323  0.139721  
H -2.33703  -0.598649 -1.5286    -0.548334    0.246432   0.00578275
H -0.255813  1.08138   1.11503    0.0509276   0.392124   0.422536  
H -2.98253   0.728098 -0.126093  -0.563502   -0.0355941 -0.327037  
H -4.0869    1.10217   2.94891   -0.245442   -0.0467365  0.147567  
H -4.97929   3.1681    4.05723   -0.506349   -0.148943   0.578832  
H -2.44243   5.49006   1.581      0.24028     0.581821  -0.373509  
H -1.6226    3.49299   0.396896  -0.434543   -0.159338   0.226129  
H  1.12826  -0.774922  0.92498    0.40606     0.512383   0.602187  
H  1.90936  -2.6547   -0.33381    0.675378    0.145395  -0.166111  
36
Energy=-232.082976349 Properties=species:S:1:pos:R:3:forces:R:3
C -1.78228   4.75685  -2.89308    0.0480528   0.127426  -0.749564  
N -1.79821   4.66916  -1.4567    -0.979402    1.39537   -1.46074   
C -1.50272   5.85674  -0.682198  -0.176736    0.562626   0.0903644 
C -1.73183   3.40935  -0.93153    0.0922513  -2.17868    1.212     
C -2.87974   2.60684  -0.700049   0.659183    1.9058    -0.164531  
C -2.78607   1.36582  -0.145311  -0.00660355 -0.805289   0.48388   
C -1.56891   0.792203  0.17396    1.21262     0.631151  -0.568874  
C -1.11643  -0.483535  0.708585  -1.55797    -1.52192    0.242307  
C -1.27116  -1.6862    0.121335   2.46558     1.9283     0.378783  
C -0.740559 -2.94873   0.672419  -1.85807    -1.01395    0.555295  
C  0.497719 -3.53749   0.952304   0.225484    0.589847  -0.500813  
C  0.665532 -4.84752   1.40922   -1.98531     1.11267   -0.132689  
C -0.512038 -5.55143   1.70836    0.726544    0.303494  -0.485345  
N -0.418139 -6.89913   2.16907   -1.1794     -0.869594   0.237906  
O -1.47048  -7.39407   2.58611    0.956758    0.24697   -0.185587  
O  0.630609 -7.51118   2.09089   -0.176905    0.514962   0.046718  
C -1.77358  -4.9834    1.50639    0.726156    0.604243   0.241593  
C -1.89106  -3.68854   1.01946    0.0323742  -1.23936    0.363895  
C -0.421125  1.52765  -0.128246  -0.490713    1.16042   -0.595074  
C -0.490965  2.8072   -0.646889  -0.808708   -0.265787  -0.614094  
H -2.69798   5.19014  -3.29249   -0.535374   -0.0749689  0.00313412
H -1.60446   3.80455  -3.44552   -0.114619    0.44692    0.844032  
H -1.01612   5.45331  -3.20952    0.596716    0.156674  -0.136772  
H -0.525524  5.71744  -0.260494   0.803242    0.22473    0.547817  
H -1.47661   6.87084  -1.21949   -0.349359   -1.7981     0.260368  
H -2.22202   5.93527   0.160015   0.218545    0.0617992 -0.44174   
H -3.85297   3.04269  -0.894222   0.108326   -0.100012  -0.0878958 
H -3.70168   0.877724  0.0932798 -0.439284   -0.587714   0.0500116 
H -0.763    -0.380078  1.71612    0.321402   -0.276753   0.354427  
H -1.53356  -1.64084  -0.913878  -0.506877   -0.510995  -0.34462   
H  1.36169  -2.92009   0.760048   0.250455   -0.0926623 -0.0535065 
H  1.61193  -5.27787   1.57923    0.736182   -0.273996   0.101489  
H -2.60946  -5.54667   1.83717   -0.624388   -0.328202   0.00466556
H -2.89811  -3.2742    0.934342   0.482354   -0.0587945 -0.15245   
H  0.540183  1.09225  -0.0478269  0.67748    -0.414276   0.307197  
H  0.385127  3.25087  -1.06986    0.450017    0.43764    0.348418  
36
Energy=-231.553595344 Properties=species:S:1:pos:R:3:forces:R:3
C -4.85521   -1.93184   4.01484   -0.226553   -0.270432    0.405223  
N -5.03529   -1.38686   2.69521   -1.41931     0.635727    0.991549  
C -6.32127   -1.49607   2.03691   -0.0154979  -0.204343   -0.5858    
C -3.8956    -1.12848   1.98691    2.10363     0.539939   -1.30037   
C -3.20013    0.10664   2.06508   -1.47922    -0.760151    0.481927  
C -2.08333    0.348022  1.32272   -0.278017    0.385948    0.0680601 
C -1.5297    -0.609875  0.493041  -1.34274     0.734092   -1.37736   
C -0.591755  -0.243538 -0.544732   1.72573    -0.434797    0.492832  
C -0.18993    0.96942  -0.971899   0.81972     2.53771     2.1923    
C  1.12236    1.55747  -1.46921   -1.08012    -3.53555    -1.82226   
C  1.82132    2.76523  -1.57448   -0.968098    0.398463    0.399564  
C  2.83558    3.01385  -2.50323   -0.66422    -2.22965     0.630822  
C  3.23438    1.9198   -3.28786   -0.278185    0.496043    0.411418  
N  4.26334    2.08532  -4.26301    0.0252034  -0.147312   -1.50471   
O  4.01751    1.61421  -5.37833    0.310892    0.219453    0.99318   
O  5.28508    2.68995  -3.99645   -0.509682   -0.123006    0.242762  
C  2.60981    0.673976 -3.17492    0.0834948   0.495954    0.744533  
C  1.58356    0.483167 -2.25952    1.70482     0.00710083 -1.19285   
C -2.14603   -1.86255   0.468978  -0.302376    0.00823448  0.66222   
C -3.30646   -2.11754   1.17573    0.65083     0.563729    0.903918  
H -4.24827   -1.29777   4.65934    0.393634    0.223341   -0.244647  
H -4.41928   -2.9572    4.06258   -0.108961    0.373504   -0.338811  
H -5.80879   -1.96997   4.52614   -0.367285   -0.137927   -0.00878935
H -6.98715   -1.89019   2.78083   -0.532587   -0.189106    0.200604  
H -6.82768   -0.552524  1.62334    1.23978    -0.83335     0.578755  
H -6.26146   -2.23957   1.21441   -0.162063    0.372301    0.0897376 
H -3.63197    0.896523  2.66879    0.0893716  -0.120668    0.0655344 
H -1.68792    1.33584   1.36004    0.457335    0.445956    0.00244574
H -0.0401429 -1.13783  -0.760823   0.556366   -0.276499   -0.615041  
H -0.775924   1.78341  -0.602291  -0.822848    0.516333    0.255903  
H  1.50755    3.54598  -0.898789  -0.00582697  0.336383   -0.0905062 
H  3.32231    3.9446   -2.58417    0.314792    0.717526    0.0232594 
H  3.02573   -0.121739 -3.73993    0.0357228  -0.560698   -0.475713  
H  1.16954   -0.523894 -2.17296    0.142959    0.625666   -0.149299  
H -1.69366   -2.6814   -0.0260012  0.370227   -0.486514   -0.691824  
H -3.62512   -3.12868   1.31476   -0.460917   -0.323401   -0.438561  
36
Energy=-234.044169812 Properties=species:S:1:pos:R:3:forces:R:3
C  6.00887  -2.92619  -1.14528    0.553406     0.297614  -0.366352  
N  4.72585  -3.31632  -0.64465   -0.192154    -0.57487   -0.168217  
C  4.4725   -4.73345  -0.624422  -0.590276    -0.4306     0.471015  
C  3.68414  -2.44407  -0.528803   0.0256237    0.272099   0.309475  
C  3.9124   -1.05175  -0.398577  -0.384101    -0.551162  -0.225151  
C  2.85085  -0.196881 -0.21036    0.220391    -0.36334   -0.00387843
C  1.53763  -0.662808 -0.137168  -0.429053     0.0198618  0.318822  
C  0.401523  0.187377  0.124088  -0.182289    -0.4436    -0.0228687 
C  0.388119  1.51223   0.328943   0.823998     0.50332    0.123391  
C -0.761239  2.346     0.561615   0.0918615   -0.21309   -0.418297  
C -2.07163   1.89835   0.352104   0.0462481    0.146434   0.149735  
C -3.14346   2.73989   0.482244  -0.370788     0.152161   0.239217  
C -2.94716   4.06824   0.853646   0.219113     0.22609    0.140325  
N -4.05515   4.9594    0.988923   0.0607458    0.782114   0.374993  
O -5.16971   4.53476   0.745825   0.0488619   -0.0889415 -0.0552056 
O -3.83888   6.11725   1.35806    0.0237108   -0.970274  -0.323315  
C -1.64852   4.52458   1.09595   -0.404709    -0.068996  -0.360602  
C -0.585557  3.68779   0.897931   0.516314     0.212749   0.31006   
C  1.31772  -2.04399  -0.251368   0.0207072    0.376912  -0.0585839 
C  2.36025  -2.91224  -0.423836   0.131955     0.47071   -0.252682  
H  6.54997  -3.79892  -1.53326   -0.252671     0.161199   0.0719506 
H  6.62167  -2.50984  -0.338208   0.0296139    0.160597  -0.0885232 
H  5.93545  -2.19184  -1.97491   -0.017485    -0.272798   0.454645  
H  3.64811  -4.95079   0.0704141  0.25327      0.0828758 -0.0966769 
H  4.17047  -5.13805  -1.59879    0.198936     0.06161   -0.0571125 
H  5.31743  -5.30246  -0.232289   0.199979     0.261997  -0.238058  
H  4.92039  -0.684947 -0.471695   0.0246877    0.13818    0.0708627 
H  3.02661   0.847587 -0.0803162  0.197153     0.397157  -0.0411949 
H -0.536799 -0.349219  0.198709  -0.0173911   -0.037412  -0.115033  
H  1.35972   2.02837   0.339784  -0.543621    -0.0651929 -0.018578  
H -2.23755   0.882843  0.082243  -0.12401     -0.485948  -0.157677  
H -4.15856   2.39589   0.355154   0.000614029 -0.0515318 -0.147282  
H -1.48686   5.54221   1.36474   -0.0325154    0.501003   0.16831   
H  0.415666  4.0823    1.04533   -0.113325    -0.149081  -0.0152034 
H  0.305964 -2.42244  -0.225699   0.0118298   -0.0105838  0.0596366 
H  2.12093  -3.93971  -0.559044  -0.0446329   -0.447262  -0.0319481 
36
Energy=-232.516342388 Properties=species:S:1:pos:R:3:forces:R:3
C  2.88011   4.83358  -3.06582    0.364726   0.401197    0.0236879 
N  2.51654   3.45873  -3.22957   -0.314126  -0.441935   -0.361603  
C  2.12368   3.0436   -4.55227   -0.543308   0.963346   -0.699767  
C  2.22775   2.63557  -2.18152    0.30576   -0.233734    0.489616  
C  2.75187   2.89106  -0.890146  -0.683429  -0.509354   -0.606068  
C  2.50736   2.00853   0.136731  -0.164726  -0.896119    0.378663  
C  1.75343   0.850187 -0.0552045 -1.89784   -2.25852    -1.63616   
C  1.39521  -0.413484  0.678638   1.71885    2.0564      2.43134   
C  0.323394 -1.20034   0.850239   0.682293   1.06817    -1.70102   
C  0.236994 -2.25517   1.8334    -0.552244  -0.632062    0.116741  
C  1.07786  -3.36671   1.9706    -0.135554   0.782782   -0.199791  
C  0.814245 -4.3538    2.8817    -0.278239  -0.418074    0.683224  
C -0.297574 -4.25558   3.71547    0.0369474  0.563971   -0.298938  
N -0.584433 -5.27388   4.67515   -0.42409   -1.45163     0.342921  
O -0.568367 -4.98361   5.85716   -0.0307145  0.207917   -0.421022  
O -0.851688 -6.40553   4.26089    0.455493   1.23224     0.133585  
C -1.13118  -3.13844   3.61298    0.248632  -0.790189    0.144482  
C -0.889135 -2.19496   2.6535    -0.186267   0.41811    -0.00316169
C  1.24923   0.593475 -1.33931    0.028621   0.979438   -0.472591  
C  1.49334   1.45012  -2.37711    0.0418038  0.350265    0.444028  
H  3.84671   5.03038  -3.54741   -0.0508221 -0.00479698 -0.0636719 
H  3.00708   5.06134  -2.00175   -0.234107   0.126603   -0.416787  
H  2.14382   5.53469  -3.51223    0.150302  -0.414552    0.233943  
H  1.60669   3.89336  -5.02161    0.0898766  0.0114176  -0.137593  
H  2.95532   2.78134  -5.21853    0.0761478 -0.062502    0.383047  
H  1.38352   2.24135  -4.54942    0.462693   0.232063   -0.138981  
H  3.31874   3.79081  -0.731951   0.113959  -0.155122    0.309173  
H  2.92925   2.18534   1.10081    0.179284   0.199847    0.503459  
H  2.19127  -0.469953  1.41147    0.13284   -0.902763    0.566973  
H -0.514814 -1.06655   0.150209   0.0797226 -0.134401    0.623919  
H  1.93846  -3.44766   1.35058    0.473426   0.00296455 -0.359501  
H  1.47411  -5.19708   3.0173     0.0299949 -0.0449794  -0.196683  
H -1.99226  -3.06201   4.2348    -0.382826   0.0121526   0.38243   
H -1.58092  -1.36248   2.56286    0.17183   -0.10071    -0.0510424 
H  0.639322 -0.283395 -1.50258    0.137387   0.114827   -0.14133   
H  1.03624   1.22633  -3.31103   -0.102295  -0.272273   -0.285525  
36
Energy=-232.292453756 Properties=species:S:1:pos:R:3:forces:R:3
C  0.46499   -5.04728   3.03123   -0.227378   -0.515985    0.0634186
N  1.33426   -3.9216    2.86929    0.672142    0.402431    0.159633 
C  2.35784   -3.73371   3.86587   -0.363902   -0.362217    1.26639  
C  1.05204   -2.88657   2.02758   -0.0459685  -0.0257507  -0.594634 
C  0.199554  -3.06914   0.910649   0.317693    0.599916    0.729599 
C -0.0143322 -2.03085   0.0335355  0.184353    0.76171    -0.431868 
C  0.593465  -0.786867  0.206947   3.04744     2.2732      0.909639 
C  0.869852   0.425471 -0.647728  -3.38958    -1.37749    -1.19959  
C  1.55726    1.57594  -0.683314   1.73815    -1.45969     0.850244 
C  1.60784    2.53312  -1.78991   -1.01471     0.545773    0.697251 
C  2.70574    3.11914  -2.43224   -0.32592    -0.6524      0.680011 
C  2.55685    4.20178  -3.25666   -0.384402    0.332373   -0.752434 
C  1.2898     4.73103  -3.49215   -0.140504   -0.516008    0.376242 
N  1.12012    5.85954  -4.35112   -0.497705    1.4444     -0.244945 
O  1.44018    5.75307  -5.52069    0.127657   -0.184971    0.399221 
O  0.644488   6.89299  -3.87216    0.382013   -1.25182    -0.234949 
C  0.179198   4.14028  -2.88307    0.466457    0.750426   -0.230939 
C  0.353825   3.10096  -2.01206   -0.448332   -0.283936   -0.345694 
C  1.44891   -0.615291  1.30596   -0.210709   -0.905281    0.775531 
C  1.68671   -1.63897   2.18116   -0.604031    0.042402   -0.173581 
H  0.951719  -5.82361   3.6357     0.00906427  0.271212   -0.137716 
H  0.247836  -5.49805   2.0566    -0.0889519   0.0296569   0.20777  
H -0.485807  -4.78441   3.54096    0.303511   -0.00673075 -0.280395 
H  1.92127   -4.00488   4.83826    0.126883   -0.0762366   0.069503 
H  3.24503   -4.36682   3.73787   -0.181221    0.0919823  -0.356741 
H  2.65979   -2.69135   3.98318    0.112577   -0.55846    -0.114233 
H -0.285395  -4.01997   0.781486  -0.110114    0.0954327  -0.205513 
H -0.630903  -2.17905  -0.824714  -0.361776   -0.144719   -0.422921 
H  0.0711077  0.286777 -1.36656    0.185387    0.617671   -1.33036  
H  2.30298    1.73986   0.108881  -0.0379334   0.0773327  -0.440951 
H  3.6774     2.71642  -2.27311    0.555721   -0.22189     0.141715 
H  3.39231    4.63924  -3.78161    0.127379   -0.0239731   0.131226 
H -0.791511   4.54736  -3.04419   -0.464828    0.256675   -0.145628 
H -0.521096   2.69278  -1.51436    0.221114    0.0249322  -0.0648354
H  1.90724    0.34866   1.47412    0.0109837  -0.239881    0.0690442
H  2.3006    -1.42681   3.0234     0.309434    0.189917    0.181478 
36
Energy=-233.926390492 Properties=species:S:1:pos:R:3:forces:R:3
C  5.27974   -3.80407   1.40074   -0.0528805 -0.493956   -0.665311  
N  4.74019   -2.65371   2.06017    0.380207   0.208875    0.614862  
C  5.14221   -2.49419   3.43341   -0.110489   0.701915    0.51516   
C  3.67754   -1.94636   1.58074    0.110361   0.215317   -0.376796  
C  3.35107   -1.96914   0.202151  -0.202003   0.0175417   0.699665  
C  2.31963   -1.19158  -0.271829   0.377828  -0.0902274   0.257296  
C  1.57648   -0.364932  0.571598   0.0444675  0.569816   -0.154333  
C  0.562951   0.540784  0.0852816 -0.302337   0.10349     0.595683  
C  0.271959   0.890691 -1.17578    0.918802  -0.293078   -1.11406   
C -0.764776   1.76041  -1.66839   -0.31607   -0.351142    0.745386  
C -1.54362    2.512    -0.779613  -0.10297    0.0667753  -0.245202  
C -2.61649    3.24363  -1.21274   -0.305569   0.383364   -0.120492  
C -2.94133    3.2718   -2.56724    0.170055  -0.0103103  -0.21387   
N -4.05352    4.03286  -3.04061   -0.824594   0.220876    0.505145  
O -4.06567    4.38629  -4.20533    0.162878  -0.150695    0.0467456 
O -4.96622    4.28455  -2.24859    0.898045  -0.22631    -0.439038  
C -2.15694    2.55163  -3.4725    -0.421785   0.134603    0.358386  
C -1.1293     1.77493  -3.01422    0.635457  -0.148083   -0.394983  
C  1.91321   -0.334014  1.93348   -0.300649  -0.0882202  -0.361271  
C  2.94445   -1.08772   2.42228   -0.268107  -0.294143   -0.460559  
H  4.49562   -4.56252   1.27873    0.0181238 -0.0867349  -0.1027    
H  6.07068   -4.264     2.00334   -0.109767   0.323425   -0.185909  
H  5.67      -3.57158   0.387528  -0.0371408 -0.0254596   0.584548  
H  4.8809    -1.48306   3.77834    0.194494  -0.280244   -0.124034  
H  4.64388   -3.19271   4.11755    0.102772  -0.139246   -0.121646  
H  6.22421   -2.55602   3.56344   -0.0275112 -0.327998   -0.251692  
H  3.90868   -2.61734  -0.449643  -0.0554043  0.0330488  -0.150783  
H  2.09542   -1.18509  -1.31509   -0.0740263 -0.148592   -0.418752  
H -0.0137004  0.990494  0.884773  -0.104081  -0.0257531   0.050656  
H  0.92419    0.496502 -1.96934   -0.381641   0.00709038  0.24584   
H -1.29838    2.51143   0.255509   0.110328   0.0611947   0.496234  
H -3.20209    3.85181  -0.540337  -0.055116  -0.0903505   0.0986288 
H -2.40671    2.55404  -4.50767   -0.176342   0.0880735  -0.492682  
H -0.567149   1.18657  -3.73369   -0.0176152  0.0535789   0.171183  
H  1.33208    0.277895  2.60831    0.0464053  0.0546982  -0.00713268
H  3.11196   -1.0611    3.47227    0.0758752  0.0268621   0.415827  
36
Energy=-233.361308834 Properties=species:S:1:pos:R:3:forces:R:3
C  3.06635   1.6664      5.251    -0.126937    0.487671    0.254611  
N  3.42899   0.636709    4.32514   0.197841   -0.497319   -0.216831  
C  4.72121   0.0262728   4.50761   0.856601    0.651711    0.0484767 
C  2.76222   0.430468    3.15369  -0.546912   -0.211364   -0.127061  
C  1.41532   0.843004    3.00108   0.884457   -0.292388   -0.182915  
C  0.738786  0.560691    1.83673   0.124725   -0.168397   -0.626213  
C  1.34224  -0.1333      0.787345  1.2454     -0.109353   -0.351834  
C  0.865283 -0.510545   -0.543639 -2.09982    -0.0214068   0.00926115
C  0.384931  0.290557   -1.50534   0.0167848   1.53259     0.767709  
C -0.306614 -0.00468844 -2.7368    0.601197   -1.20705    -0.20518   
C -1.03138  -1.19822    -2.84442   0.0684496   0.18933    -0.177684  
C -1.56635  -1.6041     -4.03732  -0.577097   -0.00342948 -0.469477  
C -1.41666  -0.813522   -5.17467   0.0695228   0.348239    0.142562  
N -1.96681  -1.21507    -6.43018  -0.834087   -0.757464   -0.336684  
O -1.40496  -0.861013   -7.45029  -0.00375084  0.167977    0.273936  
O -2.97841  -1.92241    -6.42662   0.924098    0.590253    0.261254  
C -0.721972  0.395482   -5.07909  -0.0372449  -0.692184   -0.191385  
C -0.139001  0.753153   -3.89522   0.104397    0.739241    0.427168  
C  2.67138  -0.553239    0.948916 -0.309779    0.115769    0.282481  
C  3.35683  -0.295929    2.10408  -0.390173    0.472074    0.0297225 
H  3.96441   2.16711     5.63538  -0.0385966  -0.0722542  -0.145294  
H  2.55001   1.2386      6.11738  -0.151633    0.0855507  -0.00701316
H  2.42989   2.44847     4.78598   0.376452   -0.546385    0.222694  
H  5.48114   0.79696     4.31219   0.256561    0.0266926   0.123095  
H  4.90612  -0.339194    5.52573  -0.434221    0.0219411  -0.162344  
H  4.93971  -0.762185    3.78509  -0.367099   -0.0502655   0.574123  
H  0.950549  1.39342     3.79918  -0.228106   -0.0858081  -0.041176  
H -0.285157  0.843534    1.73547  -0.463819    0.234171   -0.0524411 
H  0.69444  -1.57649    -0.635994  0.391684   -0.177069   -0.252692  
H  0.48657   1.37535    -1.35228   0.193006   -0.324117    0.0258246 
H -1.16605  -1.80473    -1.98092  -0.0592824  -0.300728    0.455564  
H -2.15418  -2.50527    -4.12263   0.0819623  -0.112429    0.0361122 
H -0.588509  0.998968   -5.94624  -0.00776334  0.252044   -0.46749   
H  0.437079  1.67337    -3.86145  -0.0776517  -0.134168    0.100381  
H  3.16609  -1.06725     0.137378 -0.0186618  -0.0308806   0.0365888 
H  4.37768  -0.592179    2.14079   0.379493   -0.12079    -0.0578498 
36
Energy=-232.713115756 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83651  -1.38547  -1.02194    0.381555  -0.228728    0.67696  
N  5.57698  -1.40835  -1.70209    0.294479  -0.32033    -1.002    
C  5.67677  -1.43932  -3.13809   -0.624898   0.155374   -0.623918 
C  4.39333  -1.08003  -1.10999   -0.320138  -0.220993    0.454833 
C  4.22567  -1.19292   0.292417  -0.116715   0.278266   -1.00894  
C  3.00155  -0.925768  0.86099   -0.953179   0.107294   -0.126549 
C  1.90172  -0.54666   0.0904982 -0.379131   0.999043   -1.55579  
C  0.475399 -0.204521  0.321929  -0.116303  -0.626033    2.68344  
C -0.142452  0.965766  0.536562   0.595012   1.68051    -1.52019  
C -1.55295   1.30458   0.788432   0.738896  -1.37801     1.14656  
C -2.07339   2.57806   1.05073    0.609957  -0.489064   -0.377308 
C -3.29828   2.74186   1.63959   -0.797947  -0.116966    0.137791 
C -4.06829   1.62898   1.97058    0.41953   -0.336247   -0.371604 
N -5.34622   1.77805   2.59092   -1.54105   -0.0218401  -0.0486908
O -5.39748   2.31855   3.68036    0.26604   -0.0373573  -0.331    
O -6.34508   1.36976   1.99156    1.28348    0.182558    0.443933 
C -3.57761   0.351013  1.6887    -0.423406   0.526531    0.226282 
C -2.32516   0.204659  1.16021   -0.355696  -0.417069   -0.327403 
C  2.06839  -0.450973 -1.29951    0.476408   0.0258049   0.273061 
C  3.27271  -0.726712 -1.88606    0.289936   0.108127    0.583263 
H  6.74827  -1.91531  -0.0646299  0.157641  -0.0205908  -0.194665 
H  7.12008  -0.354063 -0.78522    0.239194   0.0514028  -0.0807113
H  7.65335  -1.87546  -1.59258   -0.723885   0.338733    0.127738 
H  4.67041  -1.36507  -3.57555    0.595472  -0.145724    0.0254802
H  6.25537  -0.602577 -3.54968    0.129344  -0.10857     0.15363  
H  6.07029  -2.3843   -3.51704    0.355749  -0.0199166   0.278578 
H  5.07396  -1.46757   0.893165  -0.159102   0.00571448  0.204079 
H  2.86792  -1.04216   1.91328    0.0176512  0.0430693   0.538954 
H -0.034045 -1.11228   0.622586  -0.44372   -0.177875   -0.260602 
H  0.424001  1.88142   0.310187   0.136191  -0.322774    0.171257 
H -1.50269   3.4371    0.790014   0.360272   0.484799   -0.126916 
H -3.72156   3.71905   1.81529    0.167445   0.0897131   0.065177 
H -4.15169  -0.506204  1.95243   -0.370004  -0.384038    0.129072 
H -1.94859  -0.801047  0.997239  -0.114641   0.270559    0.056232 
H  1.23691  -0.131623 -1.91123    0.0349803 -0.0542067  -0.0317938
H  3.34708  -0.581292 -2.93704   -0.109416   0.0788334  -0.388236 
36
Energy=-232.847953996 Properties=species:S:1:pos:R:3:forces:R:3
C  2.1523    1.22944    5.70114   0.184838  -0.455489    0.432915 
N  1.56123   1.78759    4.52294   0.379424   0.347027   -0.0274851
C  0.871626  3.04036    4.69571  -0.961808  -0.0186135   0.226963 
C  1.37842   1.07167    3.37688   0.365456  -0.224      -0.381885 
C  2.17907  -0.0621004  3.09205  -0.949199   0.477197   -0.0250252
C  2.02697  -0.727025   1.89712  -0.310543   0.00719526 -0.585504 
C  1.10021  -0.312817   0.939762  0.163616   2.88253    -1.36428  
C  1.0425   -0.606147  -0.523264  0.0620594 -2.51513     0.774807 
C  1.18831  -0.0502695 -1.73451   0.579802   0.679417    2.23254  
C  1.13569  -0.778688  -2.97937  -0.142287   0.224783   -0.760474 
C  1.87069  -1.92122   -3.31964  -0.343909   0.428416    0.5221   
C  1.80952  -2.46223   -4.57563  -0.405507  -0.37488    -0.592753 
C  0.985177 -1.89087   -5.54258  -0.161112   0.314323    0.311535 
N  0.91274  -2.44485   -6.85711  -0.167586   0.260328   -1.24041  
O  0.895281 -3.65619   -6.97539   0.171305   0.203411    0.260476 
O  0.85957  -1.67134   -7.81759  -0.0248842 -0.512075    1.14571  
C  0.221619 -0.76796   -5.21172   0.618468  -0.283515   -0.494283 
C  0.344686 -0.202786  -3.97286  -0.338259   0.286468    0.0901033
C  0.320163  0.819539   1.21969   0.194696  -0.158658    0.374673 
C  0.466194  1.50357    2.39495  -0.0260832 -0.491617    0.475524 
H  1.39963   1.1386     6.495    -0.0481443 -0.0550242   0.0128363
H  2.93911   1.88643    6.08786   0.0887245 -0.112243   -0.118908 
H  2.56655   0.214248   5.52585  -0.268846   0.825386    0.158213 
H -0.207099  2.83108    4.74265  -0.169493   0.1296      0.20481  
H  1.12745   3.55632    5.62987   0.280159  -0.311831   -0.341482 
H  0.98068   3.72453    3.85223   0.478922  -0.0887425   0.0470057
H  2.88257  -0.396474   3.83314   0.147202  -0.182865   -0.25889  
H  2.65253  -1.5612     1.6701    0.351402  -0.391745   -0.0705982
H  0.733922 -1.64353   -0.472577  0.165136  -0.762059   -1.03073  
H  1.41299   1.02623   -1.76905  -0.120244  -0.447209   -0.251414 
H  2.49317  -2.37664   -2.58702   0.346659  -0.199027    0.438399 
H  2.3465   -3.36122   -4.83716   0.157353   0.0393267   0.052003 
H -0.399279 -0.314553  -5.94851  -0.321596   0.12602    -0.423004 
H -0.222625  0.698353  -3.75858   0.0944689 -0.173697    0.0626857
H -0.423013  1.14007    0.503806  0.111552   0.0665582  -0.0337967
H -0.193884  2.31923    2.56884  -0.181743   0.460444    0.177633 
36
Energy=-232.555846489 Properties=species:S:1:pos:R:3:forces:R:3
C -2.27146   1.92213     4.42483  -0.187403   -0.237927   0.549737 
N -1.33687   2.38484     3.44423  -0.329616    0.507801   0.0202771
C -1.39849   3.79582     3.16359  -0.00857104  0.428126  -0.775053 
C -0.682083  1.54781     2.5898    0.372001   -0.35406   -0.0124301
C -0.464989  0.188795    2.92678  -0.0136602   0.784072  -0.720605 
C  0.260717 -0.62009     2.08288   0.719163   -0.161557  -0.686107 
C  0.802613 -0.138224    0.89076   0.578841    2.20143   -2.42668  
C  1.75131  -0.576678   -0.191475 -0.525372   -2.99211    1.78016  
C  1.85113  -0.495608   -1.52596  -0.580427    1.76806    1.68196  
C  2.8504   -1.19262    -2.31443  -0.00916911 -0.322668  -0.965441 
C  4.17379  -0.833463   -2.59909  -0.74131     0.0715674  0.483589 
C  4.9276   -1.53817    -3.49859   0.33467    -0.561809  -0.378572 
C  4.39068  -2.65412    -4.13683  -0.297768   -0.0124531  0.288174 
N  5.16219  -3.40611    -5.07466   0.877076    0.16619   -0.823179 
O  4.89569  -4.58224    -5.24009  -0.139058    0.273955   0.162871 
O  6.05803  -2.82299    -5.69199  -0.81819    -0.342454   0.775375 
C  3.08143  -3.04482    -3.84249   0.597237    0.114618  -0.429081 
C  2.322    -2.29143    -2.99102  -0.293302   -0.294615   0.181531 
C  0.598059  1.21211     0.568538 -0.83633     0.241809   0.617331 
C -0.107489  2.03672     1.40081  -0.223098   -0.527416   0.168822 
H -2.09398   2.42218     5.38578   0.00978549  0.0494561 -0.110911 
H -2.13018   0.849602    4.59794  -0.331943    0.381133  -0.0353525
H -3.32763   2.11889     4.14421   0.428992   -0.115579  -0.0595138
H -1.07319   3.96978     2.12746  -0.403443    0.206959   0.50124  
H -2.41297   4.20684     3.24233   0.142398   -0.226275   0.224337 
H -0.710189  4.38832     3.7691   -0.0966984  -0.136323   0.401091 
H -0.894909 -0.192671    3.8354    0.22473    -0.304103  -0.0733649
H  0.450849 -1.63478     2.353    -0.015926   -0.546273   0.162285 
H  2.31337  -1.35206     0.315306  0.934719   -0.333571  -0.442627 
H  1.20574   0.236383   -2.03408   0.27995    -0.497816  -0.122858 
H  4.60159   0.00778762 -2.10826   0.209339    0.474868   0.307623 
H  5.95831  -1.28882    -3.69954  -0.0150508   0.16023   -0.0380853
H  2.65675  -3.88687    -4.337    -0.102988   -0.471253  -0.266712 
H  1.29186  -2.58938    -2.81825   0.166364    0.128173   0.0426925
H  0.985182  1.59803    -0.363524 -0.037907    0.106158   0.201273 
H -0.273726  3.03433     1.07158   0.131968    0.373658  -0.183791 
36
Energy=-233.215833268 Properties=species:S:1:pos:R:3:forces:R:3
C -1.23741     -5.31483    0.249083   0.0276341  -0.46555     0.301092   
N -1.48937     -4.05642   -0.384954  -0.775724   -0.192176    0.0276734  
C -2.34948     -4.09452   -1.53984    0.472265   -0.170327   -0.964415   
C -0.739239    -2.94346   -0.144018   0.121422    0.391075    0.493865   
C -0.0317209   -2.79298    1.07433   -0.28645     0.186995   -1.00932    
C  0.660259    -1.63093    1.32713    0.150144    0.899471   -0.22294    
C  0.684685    -0.577701   0.41219   -0.178095    0.249384   -1.97951    
C  1.28574      0.776209   0.335443   0.709834   -0.150056    2.49213    
C  2.47062      1.199     -0.127886  -0.809145   -1.21604    -0.479142   
C  3.02816      2.5086     0.0968896  0.250297    0.366649   -0.582606   
C  2.31299      3.71269    0.0869302  0.0775025  -0.461624    0.15305    
C  2.94492      4.92004    0.216954   0.279809    0.47778     0.269814   
C  4.32672      4.97008    0.387515   0.0833433  -0.277961    0.130554   
N  5.00582      6.21861    0.529754  -0.283843    1.01375    -0.257708   
O  6.16664      6.21288    0.895979  -0.1797     -0.172926   -0.0345763  
O  4.38884      7.25205    0.255885   0.345104   -1.00318     0.255152   
C  5.05301      3.77671    0.429889  -0.185394    0.534109   -0.218131   
C  4.41382      2.58419    0.233261   0.297864   -0.438444    0.140094   
C -0.0299552   -0.725085  -0.786405   0.1109     -0.475264    0.267514   
C -0.736439    -1.86594   -1.05056    0.152701   -0.495876    0.280215   
H -2.15877     -5.90951    0.298329   0.105144    0.180206   -0.070383   
H -0.911326    -5.1545     1.28262   -0.00664381 -0.229267   -0.313512   
H -0.482715    -5.9255    -0.289855  -0.155528    0.286131    0.197733   
H -1.71274     -4.17431   -2.43306   -0.0834762  -0.178132   -0.266995   
H -3.02079     -4.96243   -1.56011    0.20005     0.299161    0.390926   
H -2.92273     -3.17852   -1.69399   -0.129094   -0.0867312   0.48445    
H -0.0323803   -3.60795    1.77559    0.164092    0.222193    0.192965   
H  1.16611     -1.50585    2.25836    0.329708   -0.0297153   0.42904    
H  0.746734     1.42083    1.01947   -0.061797    0.536769   -0.0689588  
H  3.04683      0.496275  -0.748123  -0.0155149   0.382948    0.445347   
H  1.25571      3.68884   -0.0279241 -0.57792    -0.0489252  -0.0847754  
H  2.39888      5.85067    0.24358   -0.0735616  -0.00459832 -0.145376   
H  6.11138      3.80525    0.543856   0.512284    0.116465    0.10686    
H  5.00927      1.67583    0.221463  -0.180365    0.0929622  -0.000321109
H -0.000810816  0.0672567 -1.52049   -0.0658989  -0.0228151   0.00705189 
H -1.21012     -1.93642   -2.00025   -0.341949   -0.116434   -0.366862   
36
Energy=-233.068560581 Properties=species:S:1:pos:R:3:forces:R:3
C  5.886      3.14641   1.49714   0.264809     0.42207   -0.231127 
N  5.19653    2.01414   2.03712   0.0827431   -0.675443   0.465544 
C  5.91863    1.1884    2.97139   1.24111     -0.151934  -0.250802 
C  4.04428    1.52623   1.4952   -0.685376     0.197844  -0.0763147
C  3.19332    2.3578    0.725793  0.532856    -0.753548   0.417743 
C  2.00031    1.86528   0.249066 -0.422426    -0.67416   -0.0599538
C  1.59185    0.556072  0.506201  0.807975    -1.02765    0.290196 
C  0.421106  -0.230988  0.101624 -1.24388      1.36984   -0.637323 
C  0.0475988 -0.600388 -1.13183   1.2773       0.356492   0.515568 
C -1.21417   -1.21027  -1.46713  -0.170776    -0.595151  -0.496131 
C -1.88103   -2.17773  -0.705086  0.382047     0.565097  -0.108602 
C -3.03154   -2.77033  -1.15128  -0.857541     0.0098001 -0.292089 
C -3.57842   -2.39824  -2.37743   0.609653     0.462485   0.100401 
N -4.77959   -3.00659  -2.85414  -0.91124     -0.984748  -1.06761  
O -5.83446   -2.70202  -2.32865   0.507159    -0.0143616  0.0679678
O -4.69715   -3.80835  -3.78904   0.225687     0.972407   0.986045 
C -2.94256   -1.41276  -3.13765  -0.364947    -0.859644   0.108857 
C -1.75995   -0.878844 -2.70675   0.24882      0.447915  -0.104762 
C  2.43064   -0.259099  1.28143  -0.00294534   0.441812  -0.131068 
C  3.61348    0.215636  1.77738  -0.131179     0.451139  -0.518483 
H  6.91909    3.17797   1.86689  -0.263074    -0.123418  -0.0454342
H  5.40632    4.07507   1.82537  -0.000583808  0.065715  -0.166549 
H  5.93636    3.12416   0.388128 -0.164736    -0.0128792  0.480728 
H  6.93966    1.06815   2.58064   0.119973    -0.0194827  0.155274 
H  6.02069    1.61627   3.97679  -0.338613     0.115057  -0.178724 
H  5.53044    0.170474  3.03914   0.112627     0.552235   0.275821 
H  3.51076    3.362     0.509578 -0.14368      0.0806834 -0.0408153
H  1.34552    2.50188  -0.302939 -0.24705      0.30652   -0.3485   
H -0.312984  -0.292636  0.896145 -0.0527861   -0.392165   0.140791 
H  0.774256  -0.446656 -1.94354  -0.538326     0.0128175  0.219583 
H -1.48276   -2.46109   0.239746  0.258429    -0.162413   0.490418 
H -3.56997   -3.49237  -0.556569  0.151916    -0.106025   0.0688163
H -3.34404   -1.13296  -4.08342  -0.265048     0.13385   -0.444689 
H -1.26144   -0.151139 -3.34058  -0.0358112   -0.0923033  0.181755 
H  2.14618   -1.28462   1.46834  -0.00878095   0.0257395  0.0425853
H  4.22822   -0.469703  2.30998   0.0256932   -0.344199   0.190883 
36
Energy=-233.371570066 Properties=species:S:1:pos:R:3:forces:R:3
C  0.438815   1.82003    5.41132  -0.29932      0.155202   0.130445  
N  0.68887    2.56748    4.18128  -0.417382     1.01382    2.21815   
C  0.192552   3.92224    4.24404   1.0577      -0.0598018  0.617807  
C  0.904774   1.95922    2.98252  -0.000792487 -1.07947   -0.792939  
C  0.0925705  0.871091   2.58256   0.513477     0.69211   -0.721239  
C  0.339159   0.196079   1.39087  -0.730784     0.406174   0.795662  
C  1.37357    0.586322   0.560178  0.574318    -0.0352544 -0.0900124 
C  1.69642   -0.0353684 -0.707744  0.131537     0.626317   0.220546  
C  1.25192   -1.20277   -1.18316   0.177688     0.0703655 -1.14998   
C  1.49957   -1.73369   -2.52105  -0.456227    -0.595949   0.754133  
C  2.46028   -1.26872   -3.40245   1.1132       0.612128   0.0388142 
C  2.6471    -1.82626   -4.64335  -0.304353    -0.593048  -0.16627   
C  1.85719   -2.91755   -5.04473   0.254591     0.479027   0.262523  
N  2.02997   -3.46992   -6.343     0.398425     0.571105  -0.557332  
O  2.94929   -2.988     -7.01445  -0.826508    -0.759127   0.301933  
O  1.24073   -4.31903   -6.72924   0.497933     0.26343    0.123434  
C  0.91878   -3.43457   -4.15209   0.321621    -0.141268  -0.760052  
C  0.759067  -2.86766   -2.93317   0.0935102    0.816156   0.654492  
C  2.18652    1.64555    1.00813   0.162169    -0.141195  -1.01507   
C  1.98984    2.34489    2.15326  -1.29555     -1.19219    0.804498  
H  1.37672    1.66896    5.9459    0.177174     0.0133658 -0.00198722
H  0.0319221  0.871366   5.16024  -0.211       -1.06292   -0.10061   
H -0.276968   2.25268    6.15231   0.459857     0.224589  -0.935827  
H  0.361841   4.3463     5.24912  -0.0374916   -0.203167  -0.435932  
H  0.726332   4.49898    3.53103   0.5826       0.75397   -0.651062  
H -0.837186   3.99554    3.99083  -1.1981      -0.0610063 -0.0709043 
H -0.824645   0.696731   3.12072   0.123986    -0.299336   0.187626  
H -0.382708  -0.54421    1.09647   0.058217    -0.269275  -0.150832  
H  2.35853    0.576353  -1.30352   0.117605    -0.0870578 -0.16511   
H  0.57588   -1.77825   -0.61033  -0.514173    -0.503196   0.550669  
H  3.19406   -0.513076  -3.09585  -0.588825    -0.120826  -0.0633178 
H  3.41968   -1.45915   -5.29516   0.00935612   0.010902  -0.14381   
H  0.345331  -4.29463   -4.41683  -0.209032    -0.345442  -0.26934   
H  0.0311477 -3.29669   -2.28258  -0.297383    -0.0797813  0.455132  
H  3.00905    1.9538     0.385665  0.230545    -0.0868171 -0.200049  
H  2.74195    2.99783    2.488     0.331416     1.00747    0.325816  
36
Energy=-232.227254866 Properties=species:S:1:pos:R:3:forces:R:3
C  0.989951    3.76037   4.33796  -0.25764    -0.105733  -0.0391631
N  1.59167     2.43234   4.24544  -0.678243    0.997694   2.51674  
C  2.52341     2.17076   5.3174   -1.1626     -0.348824   0.217047 
C  1.64815     1.72925   3.08093  -0.126755   -0.165607  -1.57161  
C  2.03046     2.37445   1.88041   0.199339   -1.15899    0.584264 
C  2.0317      1.68804   0.669883  0.430589    0.113602   0.188935 
C  1.67695     0.352524  0.615935 -1.43035    -0.185056   1.20648  
C  1.54319    -0.553441 -0.519788  0.739733    0.0727387 -1.78888  
C  0.51579    -0.782491 -1.34344  -1.67963    -0.138996  -0.112213 
C  0.292937   -1.5484   -2.60135   3.36489     0.244916   0.392956 
C -0.794834   -2.05253  -3.29319  -1.15846     0.845356   0.810519 
C -0.661144   -2.70261  -4.49531   0.962211   -0.180575  -0.485317 
C  0.613424   -2.85729  -5.06762  -0.934573    0.308362   0.740902 
N  0.724189   -3.56255  -6.29708   0.514601   -1.21598   -0.54576  
O  0.362665   -4.74464  -6.28298   0.174023    1.43491   -0.215715 
O  1.23728    -2.99022  -7.24695  -0.372217   -0.395851   0.537069 
C  1.71694    -2.31153  -4.41256  -0.212138   -0.437907  -1.18561  
C  1.55506    -1.67171  -3.23057  -0.553626   -0.334279   0.187157 
C  1.26296    -0.246744  1.82133   0.1871     -0.573122  -0.658695 
C  1.24944     0.368287  3.02991   0.29764     1.98234   -0.474325 
H -0.00169174  3.75054   3.88541  -0.00743804 -0.106709  -0.101527 
H  1.60185     4.44634   3.80544   0.510267    1.03921   -0.644027 
H  0.866129    4.21306   5.35203   0.297377   -1.09223   -0.461766 
H  2.03545     2.31381   6.29726   0.162457   -0.0074069 -0.323977 
H  2.8399      1.1615    5.23281   0.269681   -1.0621     0.0697231
H  3.39698     2.77347   5.25853   0.836947    0.873875  -0.0267952
H  2.49483     3.34439   1.9503   -0.347521    0.179456  -0.135875 
H  2.43952     2.20632  -0.179151 -0.17286    -0.010027  -0.391226 
H  2.51592    -0.971002 -0.736555  0.170337   -0.519196  -0.189476 
H -0.423286   -0.34093  -1.14471  -0.915404    0.863803   0.938248 
H -1.82135    -1.84483  -2.96675   0.464397   -0.240117   0.22977  
H -1.52849    -3.05998  -5.02115  -0.0612233  -0.0955455 -0.0204827
H  2.68606    -2.37223  -4.855     0.388849   -0.14019   -0.313637 
H  2.42621    -1.26876  -2.76587   0.230815    0.186167   0.201681 
H  0.964724   -1.28096   1.79903  -0.144907   -0.231228  -0.183435 
H  0.764961   -0.100697  3.83575   0.0143336  -0.396752   1.04803  
36
Energy=-232.485154253 Properties=species:S:1:pos:R:3:forces:R:3
C  3.90139   -2.91542   4.05406   0.212571   0.231723  -1.12114   
N  2.47554   -2.78949   3.76107   1.427      0.118386   2.00682   
C  1.66578   -3.7833    4.42651  -0.741435   1.12671   -0.197842  
C  2.02241   -2.12938   2.65991  -0.0565099  0.751556  -1.36728   
C  2.63641   -2.34229   1.40239  -1.21392    0.144569   0.493649  
C  2.22933   -1.62895   0.279012 -0.144959  -0.466671   0.00716612
C  1.20102   -0.708106  0.362593  0.176609   0.902751   1.73515   
C  0.632311   0.195511 -0.633521  0.262126  -0.0118226 -1.84159   
C  0.925896   1.45947  -0.953868 -0.875301  -0.446196   0.783159  
C  0.415105   2.31537  -2.04118   0.555109  -0.978878  -1.25826   
C -0.631472   3.21894  -2.10645  -0.167669   0.400767   1.34244   
C -0.978792   3.85455  -3.27305   0.47183   -0.0498626 -0.8894    
C -0.248834   3.60524  -4.4482   -0.930525  -0.30184    0.941808  
N -0.672748   4.21153  -5.66292   0.862403   0.85739   -0.699741  
O  0.247597   4.484    -6.442    -1.09293   -0.30661    0.290264  
O -1.849      4.49798  -5.82859   0.819456  -0.326423   0.153615  
C  0.841673   2.7378   -4.39282  -0.412426   0.857504  -0.723756  
C  1.16414    2.12837  -3.22779  -0.368768  -0.158231   0.891963  
C  0.640521  -0.491639  1.63636  -0.421832   0.327489  -0.632812  
C  0.989639  -1.16159   2.76258   1.69831   -0.998327  -0.577339  
H  4.32573   -3.71225   3.44312   0.357739  -0.26154   -0.058342  
H  4.00997   -3.17541   5.07836   0.0144979 -0.279663   0.879546  
H  4.56311   -2.02636   3.91157  -1.0785    -0.24726   -0.26288   
H  0.808034  -3.31283   4.93799   0.221646  -0.154592  -0.0749056 
H  1.30307   -4.44105   3.67702  -0.732856  -0.890688  -0.709038  
H  2.21584   -4.37594   5.11648   0.532343  -0.145774   0.62045   
H  3.29029   -3.19191   1.29338   0.338763   0.249827   0.0168124 
H  2.66034   -1.92131  -0.661491  0.13527    0.273355  -0.301331  
H -0.0403268 -0.379217 -1.25383  -0.452203   0.255023  -0.415219  
H  1.6127     2.00342  -0.363316  0.815127   0.335344   0.768161  
H -1.14856    3.55549  -1.19937   0.114639  -0.539096  -0.274527  
H -1.78054    4.57117  -3.2855   -0.123311   0.0194603 -0.0806894 
H  1.44064    2.57481  -5.26075   0.120803  -0.027205  -0.487226  
H  2.00648    1.47441  -3.23132   0.328599  -0.366127   0.197791  
H -0.149093   0.234426  1.7279   -0.114511   0.284365  -0.120515  
H  0.64231   -0.814151  3.69139  -0.537189  -0.179408   0.96504   
36
Energy=-232.915688765 Properties=species:S:1:pos:R:3:forces:R:3
C -2.37758  -3.12556  -3.21514  -0.331619     0.657349   -0.25055  
N -2.54331  -2.33493  -1.99785  -1.20389     -1.46218    -1.34594  
C -3.93084  -2.112    -1.6648    0.580146    -0.595669    1.03048  
C -1.56298  -1.51823  -1.52292   1.28795      0.773783   -0.0269403
C -0.842302 -0.684136 -2.41095  -0.322533     0.101548    1.18825  
C  0.20572   0.109053 -1.95373  -0.415657     0.437855   -0.193685 
C  0.554635  0.114209 -0.615601 -0.0426676   -1.61406     2.1313   
C  1.579     0.810893  0.172588  0.0924459    1.40718    -2.04358  
C  2.47678   0.444823  1.09259  -0.103107     0.634545   -0.256245 
C  3.58142   1.26288   1.58849   0.0782158   -0.817848    0.248519 
C  3.59659   2.64326   1.69026  -0.96068      0.843703    0.0623814
C  4.69358   3.33217   2.14586   0.552277    -0.382613    0.358099 
C  5.84434   2.6292    2.5428   -0.862728     0.721938   -0.532252 
N  6.98374   3.38036   2.9435    0.864932    -0.860229    0.744103 
O  8.05611   2.76778   2.88847  -0.686727     0.891165    0.0316774
O  6.83334   4.50557   3.39556   0.1442      -0.517948   -0.520634 
C  5.8318    1.23547   2.49715   0.640415     0.768493    0.216841 
C  4.73461   0.58216   2.04769  -1.00278      0.00191139 -0.492273 
C -0.155772 -0.757554  0.23225   0.155332     0.108828    0.323697 
C -1.18968  -1.54551  -0.154096  0.0570616    0.0795952  -1.93255  
H -3.06845  -3.96841  -3.19171  -0.000521747  0.043544    0.178951 
H -1.38385  -3.49918  -3.25373   0.918348    -0.396836    0.112853 
H -2.53336  -2.62117  -4.19999  -0.189271     0.211801    0.638981 
H -4.30172  -2.89871  -0.984943 -0.0297598    0.130357   -0.205389 
H -3.99287  -1.17334  -1.17388  -0.220896     0.869362    0.708558 
H -4.55594  -2.05293  -2.52248  -0.42046     -0.145918   -0.867798 
H -1.23756  -0.535656 -3.40242   0.295118    -0.271908   -0.160888 
H  0.633019  0.798877 -2.65896   0.409142     0.093613   -0.0617723
H  1.60871   1.80536  -0.248957  0.650378     0.614965    0.222604 
H  2.46435  -0.540629  1.47346   0.0496949   -0.948889    0.200172 
H  2.68755   3.23484   1.5256    0.34204     -0.420994   -0.284243 
H  4.66496   4.40324   2.23806   0.103433     0.117769   -0.0161844
H  6.67546   0.680957  2.84267   0.45307     -0.106228    0.127845 
H  4.76877  -0.483571  2.03146  -0.169543    -0.508741   -0.059331 
H  0.111688 -0.783316  1.27477   0.165914     0.016635    0.159054 
H -1.54208  -2.28436   0.504659 -0.877279    -0.475876    0.565891 
36
Energy=-232.77811026 Properties=species:S:1:pos:R:3:forces:R:3
C  1.98812   -3.49732   -4.50671  -0.18873    0.0127175  -0.341203 
N  0.895318  -2.6451    -4.04444  -0.325415  -1.48885    -1.3896   
C -0.147257  -2.48252   -5.03094  -0.318059   0.877946    1.06126  
C  1.0387    -1.75463   -3.02458   0.784896   0.660004    0.915647 
C  2.18887   -0.932299  -2.95713  -1.13999    0.215598    0.454727 
C  2.38333   -0.0626965 -1.88823  -0.0333676  0.405372   -0.539641 
C  1.44601    0.0312556 -0.875835 -2.14518   -1.29898     1.3743   
C  1.33111    0.829815   0.352643  2.14835    1.10826    -1.37668  
C  0.896119   0.614213   1.59792   0.604217   0.398927    0.0841511
C  1.14652    1.46773    2.75657  -0.973975  -0.470642   -0.03649  
C  1.74455    2.7153     2.71217   0.0797762  0.943815   -0.868932 
C  1.92082    3.48358    3.83656  -0.125918  -0.261917    0.738019 
C  1.47085    3.01215    5.08207   0.887759   0.0458957  -0.866748 
N  1.73172    3.78372    6.24797  -1.07072    0.523933    0.607198 
O  0.796062   3.8138     7.05536   1.06422   -0.0176911  -0.257896 
O  2.77424    4.41312    6.34839  -0.63882   -0.499164   -0.127457 
C  0.819303   1.7806     5.14103   0.169808   0.842092    0.561542 
C  0.655357   1.04627    4.01562   0.296697  -0.265682   -1.10434  
C  0.334567  -0.830228  -0.953548 -0.243453   0.052139    0.193811 
C  0.0881876 -1.69013   -1.97284   1.63384   -0.00176646 -0.931613 
H  1.92253   -4.47213   -4.02327  -0.0690725 -0.11307     0.0996516
H  2.91229   -3.04567   -4.2412    0.937076   0.244846    0.403463 
H  2.07046   -3.69718   -5.60301  -0.648328   0.480661    0.656225 
H -0.885654  -1.73484   -4.69268   0.281784  -0.364989   -0.0676126
H  0.320318  -2.13077   -5.91614   0.285112   0.61218    -1.16729  
H -0.641936  -3.3889    -5.28319  -0.487766  -0.948513    0.0923758
H  2.81202   -0.857134  -3.83311   0.29843   -0.204353    0.177455 
H  3.21886    0.610175  -1.95847   0.270475   0.123115    0.289067 
H  1.84895    1.74658    0.1099    0.196513   0.633146    0.629466 
H  0.423104  -0.299929   1.83653  -0.422624  -0.834671    0.19273  
H  1.99192    3.19277    1.756     0.0727436 -0.482075    0.353019 
H  2.36548    4.46015    3.76526   0.109075   0.082706    0.0810537
H  0.423994   1.42795    6.06731  -0.0704946 -0.055233    0.478309 
H  0.150182   0.111599   4.10724  -0.217696  -0.479233   -0.140662 
H -0.39854   -0.786955  -0.166322 -0.0414174  0.0220386   0.174838 
H -0.668582  -2.41046   -1.86116  -0.95974   -0.498571   -0.402149 
36
Energy=-232.599205267 Properties=species:S:1:pos:R:3:forces:R:3
C -3.38614  -3.33667   0.345235   -0.053139  -0.0912906  -0.0512349 
N -2.6852   -2.59134   1.38801    -2.145     -1.58202     0.372753  
C -3.51124  -2.32882   2.54319    -0.0839627 -0.861884   -0.160697  
C -1.5885   -1.82538   1.13465     0.930156   0.618175   -0.923589  
C -1.56657  -0.968181  0.00842195  0.531935   0.13838     1.05193   
C -0.430816 -0.226642 -0.302608   -0.889517  -0.087895    0.0137293 
C  0.69728  -0.29654   0.494173    0.204763  -0.702258    0.0803541 
C  1.9489    0.399499  0.268513    0.353202   0.868887    0.045568  
C  2.53793   0.670531 -0.900251    0.707193  -0.271671   -1.96184   
C  3.75782   1.40017  -1.34378    -0.899027   0.958716    3.14694   
C  4.58626   1.39245  -2.45267    -0.864476  -0.765209   -1.14248   
C  5.65405   2.24707  -2.57528     0.0384846  0.55576     0.608233  
C  5.9221    3.18007  -1.5586      0.149679  -1.06247    -0.750135  
N  7.07886   3.99926  -1.67652    -0.402944   1.24795     0.416181  
O  7.15269   4.90367  -0.836977    0.500922  -0.664225   -0.726636  
O  7.8495    3.83538  -2.6105     -0.330066  -0.0129035   0.661721  
C  5.06934   3.23967  -0.456802    0.76953    0.611584   -0.278033  
C  4.02136   2.38771  -0.364297    0.336104  -0.324869   -0.293416  
C  0.65536  -1.18965   1.58233     0.788786   0.766793    0.156162  
C -0.423714 -1.92982   1.93849    -1.11623    0.257266   -1.62846   
H -2.8126   -4.22403   0.0771171   0.154989  -0.0624548  -0.0124356 
H -3.47905  -2.71757  -0.513044   -0.0854163  0.419217   -1.13095   
H -4.42477  -3.68885   0.559277    0.942265   0.479392    0.460147  
H -4.44781  -2.90955   2.47782     0.502785   0.343549    0.0943509 
H -2.9751   -2.63342   3.40674     0.401273  -0.394586    1.15467   
H -3.73494  -1.29715   2.6675     -0.359689   1.09388    -0.0884452 
H -2.49888  -0.760684 -0.490612    0.0843963 -0.210419   -0.295556  
H -0.522691  0.485358 -1.10286     0.280676   0.0917938  -0.235628  
H  2.37111   0.776071  1.1891      0.370665  -0.199516    0.145601  
H  2.09938   0.329967 -1.79915    -1.02798   -0.905062   -0.723261  
H  4.34913   0.784476 -3.33447     0.0813422 -0.111374    0.55717   
H  6.26355   2.23425  -3.46119     0.126278  -0.00987384 -0.0220824 
H  5.22428   3.97491   0.300861    0.255666   0.35413     0.272517  
H  3.39479   2.46991   0.494694   -0.292419  -0.0120348   0.232899  
H  1.52936  -1.27373   2.20531     0.32473    0.00574851  0.00659989
H -0.307134 -2.69048   2.65392    -0.285944  -0.479209    0.947355  
36
Energy=-232.799701411 Properties=species:S:1:pos:R:3:forces:R:3
C -0.933509   -0.991735  5.30457   0.126417   0.291261   0.354662  
N  0.394933   -0.853096  4.71277  -0.52363   -0.638095   2.22129   
C  1.43271    -0.711682  5.70709  -0.278437  -1.25754   -0.187553  
C  0.588251   -0.423503  3.43539  -0.417846   0.591211  -1.18664   
C -0.144871    0.681294  2.93978   1.09312   -0.420819  -0.375596  
C -0.00798392  1.0941    1.61789   0.150388   0.523453   0.32985   
C  0.863281    0.444548  0.762709  1.87176   -2.32242   -0.656297  
C  1.28356     0.634157 -0.634967 -1.95972    2.19854    0.723997  
C  1.82571    -0.114533 -1.60034  -0.550258   0.342388  -0.408663  
C  1.89533     0.224996 -3.01957   0.904679  -0.469344   0.444759  
C  1.47373     1.42228  -3.57165  -0.147266   1.19783    0.393275  
C  1.60789     1.69935  -4.90986   0.246589  -0.539464  -0.54234   
C  2.20596     0.75485  -5.76204  -0.349989   0.548258   0.662352  
N  2.30801     1.05043  -7.14881  -0.676763  -0.163036  -0.765787  
O  1.31302     1.56439  -7.67233   1.18962   -0.263096   0.427009  
O  3.32388     0.713364 -7.73826  -0.503015   0.223313   0.203021  
C  2.6845     -0.436399 -5.21739   0.0822681  0.584969  -0.863929  
C  2.54276    -0.68118  -3.89351  -0.600744   0.165623   1.03311   
C  1.54564    -0.675102  1.27678   0.269314  -0.167262  -0.00213991
C  1.45896    -1.11766   2.55574  -1.48363    0.930744   0.600773  
H -1.20187    -2.04696   5.3569    0.0568712 -0.16698   -0.0290562 
H -1.63919    -0.489738  4.68928  -0.763913   0.261244  -0.657556  
H -1.09834    -0.576272  6.32869   0.743407  -0.103632  -0.634842  
H  1.30017    -1.45734   6.51027   0.0121377  0.274522  -0.320166  
H  2.36568    -0.879303  5.23021   1.01849   -0.288986  -0.377808  
H  1.47144     0.264919  6.12494  -0.202781   1.03871    0.555215  
H -0.664406    1.3055    3.64812  -0.360507  -0.134028  -0.117515  
H -0.507593    2.00515   1.34189  -0.197277   0.115369  -0.33771   
H  0.931817    1.63185  -0.855048  0.0754332  0.385975  -0.904438  
H  2.13389    -1.10224  -1.38635   0.331621  -0.865056   0.148788  
H  1.12581     2.24809  -2.93886  -0.0800192 -0.582853  -0.160998  
H  1.29417     2.64952  -5.30391  -0.0671848  0.0520517 -0.122882  
H  3.18813    -1.1441   -5.83718   0.166372  -0.238968  -0.391318  
H  2.92476    -1.60416  -3.52015   0.121382  -0.401152   0.350817  
H  2.21527    -1.20706   0.622823  0.0142339 -0.0598441 -0.0748719 
H  1.86642    -2.05483   2.80015   0.688871  -0.642876   0.669193  
36
Energy=-232.460227428 Properties=species:S:1:pos:R:3:forces:R:3
C  6.52087   1.0542    1.79968    0.280135  -0.0218993 -0.133129 
N  5.86769  -0.20821   1.46223    2.45861    0.191792   1.0184   
C  6.81151  -1.26803   1.19463   -0.0773656  0.190877   1.14553  
C  4.59425  -0.272611  0.984922  -1.2878     0.604194  -0.622271 
C  4.16503   0.631872 -0.0157543 -0.229952  -1.25209    0.230533 
C  2.84948   0.623282 -0.469411   0.542973  -0.0402238 -0.164508 
C  1.93537  -0.283621  0.0348538  0.47043    0.0990281  1.27174  
C  0.519345 -0.403007 -0.271319  -1.05604    0.34784   -1.18754  
C -0.459092  0.490257 -0.0948088 -0.148875  -0.203095   0.980118 
C -1.9004    0.482267 -0.435055   0.692232  -0.852396  -2.0571   
C -3.07165   0.497991  0.302478   0.563626   0.573048   1.29825  
C -4.30969   0.427369 -0.287297  -0.1931     0.24282   -1.09116  
C -4.41311   0.352564 -1.68719    0.415056   0.0295074  1.30407  
N -5.71148   0.226368 -2.25365   -0.487786  -0.349436  -1.58117  
O -5.87884  -0.753802 -2.98816   -0.0462755  1.0794     0.85127  
O -6.52536   1.11841  -2.06674    0.440505  -0.788233   0.154144 
C -3.2474    0.387535 -2.45179   -1.35693   -0.0765169 -0.202442 
C -2.04023   0.462019 -1.84364    0.22955   -0.226153   0.853389 
C  2.38513  -1.14094   1.05771   -0.885244  -0.312007  -0.507654 
C  3.65454  -1.18388   1.53295    0.808879   1.70844   -0.811103 
H  6.34765   1.28792   2.85021   -0.0830751 -0.0214809  0.164292 
H  6.10185   1.82755   1.20392   -0.451149   0.935451  -0.372654 
H  7.62388   1.13385   1.63964   -0.81156   -0.703927  -0.0707492
H  7.6819   -1.18497   1.86858   -0.412829  -0.0334671 -0.267421 
H  6.32328  -2.19313   1.37283   -0.377515  -1.0635     0.268612 
H  7.13888  -1.28229   0.18345    0.496995   0.199873  -1.10542  
H  4.91452   1.19514  -0.547072  -0.0834492  0.323314   0.167145 
H  2.62285   1.25839  -1.30671   -0.35109    0.211676  -0.0384467
H  0.325657 -1.32114  -0.807096  -0.431022  -0.306577   0.114926 
H -0.253302  1.40191   0.398009   0.668132   0.883635   0.686139 
H -3.0602    0.690801  1.38235    0.246079  -0.43534   -0.366164 
H -5.20193   0.468191  0.311666  -0.0982953 -0.0614697  0.0390654
H -3.30579   0.384331 -3.51726   -0.164712  -0.0619177 -0.469475 
H -1.17576   0.487815 -2.46754    0.477698   0.0226228 -0.117217 
H  1.685    -1.84268   1.47773   -0.322374  -0.0494275  0.0716248
H  3.85348  -1.72982   2.40839    0.565542  -0.784367   0.546367 
36
Energy=-232.676130277 Properties=species:S:1:pos:R:3:forces:R:3
C  2.01111    4.44423   3.59847   0.67872   -0.983764  -0.163013  
N  0.831241   3.61936   3.34904   0.671293   1.31048    0.646966  
C -0.0773919  3.57147   4.4706   -0.490181   0.746802  -1.14258   
C  0.820883   2.65205   2.39102   0.48392   -0.876939  -1.01133   
C  1.92236    1.77293   2.25846  -1.03356   -0.206997  -0.243283  
C  1.95786    0.82044   1.24453   0.219247   0.321211   1.07192   
C  0.907041   0.698894  0.353828 -0.137436   0.18249   -0.380841  
C  0.837826  -0.280513 -0.711276 -0.391036  -0.240647  -0.368528  
C  1.80499   -1.09968  -1.1355    2.02006   -1.62386    0.107871  
C  1.95087   -2.22276  -2.10604  -3.38672    1.58252   -0.307414  
C  2.74763   -3.35045  -2.20359   0.749558   0.0265834  1.40889   
C  2.54245   -4.31161  -3.16257  -0.634182   0.141724  -0.792324  
C  1.4825    -4.17236  -4.07532   1.17643    0.384985   0.40108   
N  1.32747   -5.13324  -5.11223  -0.972131  -1.03236   -0.00843538
O  0.18772   -5.6039   -5.19999   1.01426    0.407899  -0.397243  
O  2.29245   -5.48678  -5.7732   -0.634761   0.348661   0.515004  
C  0.636195  -3.06979  -3.96205  -0.0464513 -0.929894  -0.58943   
C  0.85956   -2.13984  -3.00395   0.538199  -0.163926  -0.0360859 
C -0.153274   1.6159    0.4892   -0.272715  -0.852455  -0.683023  
C -0.246412   2.55765   1.46056   1.83403   -0.139804   0.656098  
H  2.43162    4.181     4.5691    0.199803   0.053221   0.238043  
H  1.71212    5.46339   3.62059  -0.424228   0.991122   0.15436   
H  2.85851    4.40912   2.87095  -1.00826   -0.534567   0.174595  
H -0.757154   4.44124   4.46036   0.179179  -0.143762   0.129583  
H -0.650837   2.68338   4.37902  -0.754737  -0.761759  -0.117287  
H  0.425597   3.5183    5.4055    0.643163   0.14564    0.822393  
H  2.63896    1.73121   3.06223   0.268633   0.256511  -0.184366  
H  2.7688     0.115168  1.27216   0.146764  -0.119596  -0.260331  
H -0.141937  -0.316791 -1.16547  -0.127947  -0.0776566 -0.134816  
H  2.74951   -1.0841   -0.662248  0.97334    0.691889   1.10166   
H  3.50084   -3.58137  -1.44019  -0.14873    0.408155  -0.314635  
H  3.16272   -5.18949  -3.19591   0.0898671 -0.0507789 -0.0729444 
H -0.20487   -2.97163  -4.61136  -0.310942  -0.0815252 -0.415115  
H  0.186465  -1.31426  -2.95316  -0.141499   0.335943   0.0680938 
H -0.973433   1.55127  -0.205208 -0.108024  -0.0625715 -0.303204  
H -0.982097   3.30345   1.37938  -0.862928   0.547019   0.429672  
36
Energy=-232.455291793 Properties=species:S:1:pos:R:3:forces:R:3
C  1.15465    0.972206  5.64741   0.597766   0.342651  -0.870609 
N  0.930266  -0.237284  4.85904  -1.13295    0.68851    1.60907  
C  0.936257  -1.45983   5.6284    0.912838   0.292302  -0.568971 
C  1.14404   -0.271662  3.51489   0.422728   0.497046  -1.53553  
C  2.31398    0.307378  2.9675   -0.750658  -1.06958   -0.233088 
C  2.51855    0.338886  1.59138   0.355466  -0.384728   0.181596 
C  1.59036   -0.212894  0.727467 -2.19616    0.132322   0.461411 
C  1.51514   -0.292023 -0.732382  1.63503    0.396276  -0.834889 
C  0.73795    0.306159 -1.64044   0.173101  -1.11188    0.626294 
C  0.840054   0.265703 -3.10617   0.882118   0.901554  -0.280811 
C  0.540792  -0.747856 -4.00013  -0.801761  -0.763123   0.632501 
C  0.783811  -0.63236  -5.34668   0.179767   0.954789  -0.734255 
C  1.33974    0.553702 -5.85676  -0.0117288 -0.509457   0.875658 
N  1.64191    0.658633 -7.2419   -0.490689  -0.514139  -1.24364  
O  0.706003   0.386035 -8.00217   1.12365    0.326729   0.563892 
O  2.77867    0.940045 -7.59068  -0.876749   0.0394904  0.316844 
C  1.60082    1.60674  -4.9806    0.0770284 -0.333008  -1.11058  
C  1.34705    1.46664  -3.65824  -0.313692  -0.73053    0.874527 
C  0.419654  -0.743554  1.30309   0.023761  -0.140414  -0.622143 
C  0.169801  -0.809555  2.63437   1.46673    1.16302    0.804451 
H  2.22499    1.16831   5.71195   0.278125   0.237218   0.215172 
H  0.77801    0.805877  6.62672  -0.270512  -0.166417   0.82177  
H  0.681204   1.92859   5.31607   0.107983  -1.01783   -0.480821 
H  1.86675   -2.02048   5.43211  -0.216154  -0.059851   0.0902136
H  0.907006  -1.18638   6.65324   0.0974161  0.0289538  0.973141 
H  0.0949155 -2.08512   5.45232  -0.750533  -0.562164  -0.512875 
H  3.12116    0.552803  3.63798  -0.0926632  0.410625  -0.0380998
H  3.47644    0.690776  1.25312   0.0680022  0.267978  -0.333711 
H  2.37472   -0.865917 -1.04751   0.152768  -0.18889   -0.739256 
H -0.079417   0.895794 -1.3233   -0.690217   0.685303   0.502161 
H -0.0162253 -1.63828  -3.68342   0.550384   0.281481   0.155141 
H  0.515868  -1.42769  -6.01911   0.0468423 -0.0743315 -0.109324 
H  1.97407    2.53395  -5.35422   0.225394   0.338033  -0.265196 
H  1.56063    2.29803  -3.02548   0.0317926  0.273057   0.469185 
H -0.324964  -1.16178   0.647593 -0.129257   0.0233691 -0.276329 
H -0.796756  -1.06172   2.96029  -0.68497   -0.654379   0.617102 
36
Energy=-233.578688393 Properties=species:S:1:pos:R:3:forces:R:3
C  6.22947    0.127059 -2.717      0.429272   -0.692463   -0.650487  
N  5.91983   -0.215616 -1.36708    0.357957    0.431693   -0.0655245 
C  6.96224   -0.829786 -0.575355  -0.173738   -0.093395    0.019314  
C  4.59176   -0.29821  -0.965475  -0.391589    0.016522    0.0593415 
C  3.79903    0.862724 -0.944893  -0.498763   -0.600824    0.667808  
C  2.49587    0.82486  -0.467172   0.775435   -0.608021   -0.714254  
C  1.88575   -0.38496  -0.0878564  0.457898    0.555564    0.0963734 
C  0.524515  -0.423506  0.351421  -0.583783   -0.362429    0.0535038 
C -0.374739   0.583372  0.359102   0.66028     0.47542    -0.00816332
C -1.73448    0.514421  0.792695  -0.0200751   0.268224    0.122827  
C -2.40857   -0.677846  1.03516    0.0627467  -0.726028   -0.0365829 
C -3.72252   -0.671153  1.4212    -0.363297    0.593973   -0.0674423 
C -4.38664    0.561993  1.58027   -0.721735   -1.202       0.371834  
N -5.77963    0.574395  1.9672     0.0852934   0.315384    0.393962  
O -6.37274   -0.484552  1.93081   -0.105506   -0.0969711  -0.0742485 
O -6.28352    1.62666   2.34899    0.518319   -0.542308   -0.414249  
C -3.71279    1.7466    1.43597   -0.480024    0.824151   -0.0778934 
C -2.4206     1.71905   1.01119    0.784814    0.278609    0.0586612 
C  2.67394   -1.54111  -0.113952   0.452763    0.236559   -0.296149  
C  3.98561   -1.49698  -0.563493  -0.304385    0.125167    0.0652191 
H  6.30108   -0.800953 -3.32157    0.184877    0.0694768  -0.00449228
H  7.18009    0.661976 -2.84542   -0.259681    0.00145848  0.342936  
H  5.43569    0.67904  -3.17297   -0.472275    0.59724    -0.0763365 
H  6.54135   -1.7028   -0.13032   -0.0394476  -1.08218     0.313161  
H  7.88565   -1.11656  -1.12645   -0.807795    0.523896    0.257634  
H  7.15387   -0.180221  0.280547   0.592842    0.264658   -0.120214  
H  4.25856    1.7946   -1.17444    0.135841    0.474566   -0.298369  
H  1.92408    1.72092  -0.475769  -0.220086    0.475676    0.119506  
H  0.179776  -1.40395   0.678468   0.103545    0.120878   -0.0680873 
H -0.0761379  1.60387   0.102882   0.0908043  -0.405328   -0.0670899 
H -1.89708   -1.63655   0.9139    -0.22048     0.410858    0.0160593 
H -4.23525   -1.59782   1.58127   -0.296272   -0.116336    0.0927957 
H -4.25306    2.67401   1.61352    0.195884   -0.159715   -0.0322259 
H -1.87642    2.64937   0.927085  -0.00517538  0.00537851 -0.174762  
H  2.23865   -2.47792   0.188501  -0.014673   -0.157079   -0.0272571 
H  4.54216   -2.4092   -0.680087   0.0902098  -0.220277    0.222891  
36
Energy=-233.094126612 Properties=species:S:1:pos:R:3:forces:R:3
C  6.84498    0.521702    0.630245   -0.0693169  -0.583701    1.36346    
N  6.11614   -0.410523   -0.170012   -1.00853    -0.799318   -0.481962   
C  6.72735   -1.0237     -1.33157     0.378338    1.01211    -0.134718   
C  4.7272    -0.40913    -0.117842   -0.942355    0.133088    0.374275   
C  4.07573   -0.843622    1.0498     -0.574854   -0.161113   -0.946133   
C  2.69106   -0.933821    1.09918     0.311669    0.587079   -0.597037   
C  1.88636   -0.497215    0.0307096   1.47276     0.631788   -0.130886   
C  0.454991  -0.44186     0.105915   -1.57057    -0.453786    0.092078   
C -0.413732   0.589364    0.0394627   1.45957     0.16234     0.386283   
C -1.83707    0.521396    0.153904   -0.397619    0.185379   -0.229848   
C -2.53631   -0.645046    0.445754    0.20565    -0.656771    0.00793958 
C -3.90561   -0.651333    0.468191   -0.463203    0.659473   -0.0980554  
C -4.60364    0.543662    0.200309   -0.557492   -1.43466     0.804723   
N -6.0494     0.544107    0.226863   -0.404368   -0.676547    0.126783   
O -6.60562    1.21432    -0.619252    0.0548696   0.237411    0.101905   
O -6.64242   -0.157392    1.04121     0.791733    0.458209   -0.51294    
C -3.93078    1.72111     0.00269049 -0.674974    0.636977   -0.471716   
C -2.57182    1.69824    -0.0578445   0.897491    0.250937    0.316477   
C  2.53567   -0.0595798  -1.12924     0.428026    0.133921    0.444592   
C  3.92031    0.00211871 -1.18828    -0.00320718 -0.11307     0.2196     
H  6.8909     0.0910517   1.65214    -0.020841    0.346857    3.75114e-05
H  6.41533    1.52754     0.73026    -0.103396   -0.228513   -0.40193    
H  7.86745    0.590272    0.326058    0.529102    0.154383   -0.51182    
H  7.6899    -1.32966    -0.989156    0.860848   -0.745007    0.191062   
H  6.2254    -1.89103    -1.81574    -0.066327    0.979713    0.685057   
H  6.95487   -0.213089   -2.02609    -0.19828    -0.174862   -0.905234   
H  4.66643   -1.22968     1.84622     0.226552   -0.00363319  0.511169   
H  2.2337    -1.25767     2.00244    -0.344739   -0.250546    0.478726   
H  0.035665  -1.44388     0.190689   -0.190996    0.0420331   0.134176   
H -0.0565928  1.62289     0.0170593   0.255199   -0.384019   -0.240708   
H -1.99893   -1.57395     0.655033   -0.217809    0.396591   -0.104058   
H -4.4307    -1.56255     0.6711     -0.305014   -0.120987    0.0569592  
H -4.51054    2.62811    -0.154638    0.220646   -0.132912    0.0345636  
H -2.03678    2.62943    -0.18155     0.0361072  -0.0291499  -0.15483    
H  1.94507    0.26304    -1.96928    -0.0471467   0.0937152  -0.0907925  
H  4.40024    0.441646   -2.04384     0.0324624  -0.15341    -0.317198   
36
Energy=-233.138055149 Properties=species:S:1:pos:R:3:forces:R:3
C  2.95611   4.96425   2.5083   -0.623438     0.120549  -1.19154  
N  2.28705   3.78526   2.95818  -0.805845    -0.945198   0.0159688
C  2.16937   3.51612   4.37682   1.02293      0.36754    0.0186058
C  2.13405   2.70309   2.09948  -0.0350109   -0.448304  -0.916456 
C  1.26963   2.8092    0.995789  0.158865    -1.00921    0.358882 
C  1.03223   1.71725   0.171666  0.78902      0.0573936  0.491555 
C  1.72187   0.502689  0.342047 -0.36482      1.06425    0.974225 
C  1.52174  -0.635617 -0.503352 -0.616951    -1.21059   -1.26817  
C  0.347307 -1.15722  -0.917078  0.165904     0.65224    1.74113  
C  0.110555 -2.32688  -1.71458   0.153232    -0.151984  -1.20607  
C  0.738245 -3.55922  -1.56614   0.581736     0.150113   0.557332 
C  0.541292 -4.55808  -2.48212  -0.438873     0.0983851 -0.817258 
C -0.315127 -4.3278   -3.57781   0.855316    -1.5245     0.63499  
N -0.51824  -5.38896  -4.53893   0.57199     -0.14873   -0.495992 
O -1.60458  -5.44396  -5.07866  -0.0356168    0.0317867  0.0852035
O  0.417901 -6.13515  -4.81053  -0.601964     0.586863   0.585728 
C -1.01312  -3.15368  -3.68931  -0.516322    -0.0423248 -0.881694 
C -0.77148  -2.1589   -2.79321  -0.38615      0.497905   0.743806 
C  2.58642   0.399745  1.43774   0.0255684    0.610712  -0.147    
C  2.80039   1.48241   2.27832  -0.108425     0.0782489 -0.205098 
H  2.49729   5.24686   1.53801   0.321792    -0.164085   0.215641 
H  4.03809   4.88767   2.33578  -0.000465131 -0.262302   0.26642  
H  2.74679   5.79244   3.15092   0.00725224   0.40966    0.690561 
H  1.74912   4.40935   4.78041  -0.755884     0.672273   0.605043 
H  1.5632    2.64735   4.71804   0.640765     0.549812  -0.85457  
H  3.18604   3.51635   4.77381   0.188274    -0.679844   0.597632 
H  0.697935  3.69956   0.883269 -0.164421     0.496065  -0.237863 
H  0.379612  1.83823  -0.658625 -0.436641    -0.0466628 -0.446755 
H  2.43319  -1.06765  -0.915266 -0.0668159   -0.119227   0.153011 
H -0.600057 -0.810862 -0.494275  0.332549     0.524169  -0.127783 
H  1.4026   -3.74247  -0.717328 -0.254119     0.180485  -0.292311 
H  1.05002  -5.49364  -2.36748   0.0291914   -0.298071  -0.130837 
H -1.69838  -3.03672  -4.52612   0.111297     0.058096   0.215275 
H -1.34319  -1.24375  -2.85898   0.179648     0.108561  -0.077169 
H  3.11343  -0.524059  1.60329   0.108083    -0.0914708  0.0417203
H  3.54747   1.42203   3.04885  -0.0316534   -0.1726     0.303832 
36
Energy=-232.729517354 Properties=species:S:1:pos:R:3:forces:R:3
C  6.22808   1.97053     1.65808    1.41535    0.0903468   0.582954  
N  5.93036   0.637374    1.24415    0.302799   0.239708    0.0640601 
C  7.01507  -0.223142    0.827482  -0.242708  -0.00866456 -0.0103324 
C  4.62134   0.339877    0.883824  -0.720715  -0.202089   -0.119111  
C  3.6091    0.36824     1.85911   -0.0640739 -0.718073   -0.786607  
C  2.30971  -0.00752373  1.54565    0.549959   0.552891   -0.787877  
C  1.93317  -0.326289    0.227921   1.46337    0.949421    0.755823  
C  0.568179 -0.587801   -0.120829  -2.46191   -0.524347   -0.639785  
C -0.450749  0.253378   -0.397821   1.25688    2.14397    -0.00122398
C -1.83031   0.10973    -0.813539   0.0369723 -2.57678     0.600983  
C -2.62414   0.82667    -1.70265    0.862451   0.82744     0.0199655 
C -3.91371   0.440777   -1.95494   -0.379351  -0.72571     0.471225  
C -4.42912  -0.701083   -1.30878   -0.576269   0.85814    -1.46139   
N -5.78861  -1.11497    -1.57612   -0.465187   0.472021   -0.404056  
O -6.37876  -1.65744    -0.664025   0.109556  -0.205814   -0.0170404 
O -6.29927  -0.856615   -2.66213    0.710727  -0.0870072   0.747089  
C -3.63271  -1.47149    -0.50232   -0.741718  -0.64137     0.685755  
C -2.36854  -1.04814    -0.231044   0.194396  -0.387727   -0.121928  
C  2.9404   -0.348857   -0.743456   0.0822942  0.176347    0.452017  
C  4.24477  -0.00190688 -0.422863  -0.19534    0.0362487   0.257632  
H  7.32382   2.1206      1.56491   -0.439454  -0.109711    0.232215  
H  5.96727   2.18666     2.70286   -0.130626  -0.0880779  -0.114281  
H  5.80409   2.71196     1.01528   -0.68123    0.545524   -0.420898  
H  6.68742  -0.741215   -0.0452154  0.0288587 -0.382747   -1.00218   
H  7.9806    0.283214    0.6039    -0.798251  -0.232852    0.413341  
H  7.10546  -1.01727     1.57072    0.612321   0.0895038   0.329873  
H  3.88437   0.552138    2.87037    0.0404437  0.273504    0.478299  
H  1.56933   0.0356992   2.30716   -0.46799   -0.0772097   0.400693  
H  0.366017 -1.65639    -0.186602  -0.103015  -0.0784039  -0.309673  
H -0.330459  1.33497    -0.288719   0.987598  -0.00187507 -0.0305108 
H -2.22814   1.71241    -2.20672   -0.0563451 -0.310466    0.211334  
H -4.52064   1.01646    -2.62385   -0.264478   0.00683833 -0.145735  
H -4.0587   -2.3699     -0.0608268  0.151719   0.148676   -0.0670561 
H -1.72713  -1.6692      0.378511  -0.11768    0.136388    0.093714  
H  2.68448  -0.607251   -1.75652   -0.0107087  0.0407252  -0.150374  
H  4.98273   0.0810231  -1.20007    0.111356  -0.228764   -0.206904  
36
Energy=-232.904005008 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72662  -0.0828688 -1.33376     1.21347    -0.660288    -0.347268  
N  6.03291  -0.8359    -0.33986    -0.65248    -0.422366     0.189734  
C  6.66103  -1.98199    0.28279     0.511914    0.33815     -0.538163  
C  4.64805  -0.738149  -0.272949   -0.750738    0.22774      0.010851  
C  4.05503   0.482279   0.0951422  -0.656813   -0.749824     0.238298  
C  2.67938   0.584668   0.253205    0.709192   -0.548379    -0.788127  
C  1.82173  -0.489028  -0.049133    0.932127    0.421016     0.483623  
C  0.401375 -0.352037   0.0572323  -1.63691     0.272852     0.0588316 
C -0.322121  0.782109   0.170307    1.86898     0.627629    -0.673656  
C -1.7397    1.03928    0.167924   -1.19641    -1.42713      0.913898  
C -2.55812   1.46168   -0.874411    0.960397    0.188554    -0.44123   
C -3.91264   1.56512   -0.70085    -0.585152   -0.0557892    1.02814   
C -4.47397   1.2291     0.547754   -0.226338    0.492436    -1.5093    
N -5.9038    1.35488    0.722402   -0.925904    0.394032     0.684913  
O -6.59735   0.430545   0.34949     0.283424    0.176792    -0.107858  
O -6.34225   2.35446    1.28412     0.708367   -0.774646    -0.569046  
C -3.69457   0.723309   1.55517    -0.908153    0.237183     0.844202  
C -2.34682   0.668321   1.37765     0.646141   -0.39574     -0.149423  
C  2.41263  -1.70197   -0.420887    0.386474    0.323815     0.00128713
C  3.78954  -1.81164   -0.549775   -0.173869    0.240335     0.0286886 
H  7.40303  -0.765569  -1.88895    -0.0519284   0.2266       0.180962  
H  7.35355   0.723307  -0.929612   -0.167772   -0.00865921   0.121529  
H  6.07039   0.305822  -2.08274    -0.618161    0.441788    -0.220743  
H  6.60381  -1.8228     1.33576    -0.339501   -0.18242      1.07364   
H  6.26542  -2.99594    0.0503222   0.275207    0.717715    -0.207081  
H  7.72633  -1.8747     0.0710515  -0.0162838  -0.546661    -0.2906    
H  4.68855   1.2879     0.381294    0.284061    0.495704    -0.0471776 
H  2.26649   1.52621    0.523311   -0.205193    0.444043     0.279276  
H -0.147506 -1.29165    0.00308459 -0.0330422   0.120409    -0.183393  
H  0.169856  1.75125    0.292568    0.455379   -0.250025    -0.242333  
H -2.12708   1.72244   -1.84479    -0.0717294  -0.139349     0.379182  
H -4.52745   1.91453   -1.5053     -0.251499    0.0569576   -0.121457  
H -4.17665   0.433605   2.4864      0.228004    0.000730305 -0.135123  
H -1.73234   0.240421   2.15739     0.051708    0.132458     0.00350796
H  1.78146  -2.54581   -0.640248   -0.0426632  -0.130957    -0.083431  
H  4.21998  -2.71596   -0.940187   -0.00430363 -0.284702     0.134854  
36
Energy=-233.11361535 Properties=species:S:1:pos:R:3:forces:R:3
C  5.12331    2.65054     3.38907   0.984921  -0.473907     0.0127401 
N  3.9303     1.90331     3.62147   0.0389677  0.663772     0.542465  
C  3.6538     1.50267     4.98297  -0.0712949 -0.203725    -0.134104  
C  3.28259    1.281       2.56078  -0.225322  -0.149699    -0.51958   
C  2.6924     2.06299     1.55243  -0.420419  -0.936091     0.156259  
C  1.966      1.47101     0.527845  0.682497  -0.508674     0.44922   
C  1.88142    0.0724938   0.39826   0.194758   0.873786     1.22317   
C  1.1634    -0.575113   -0.658047 -1.11863   -0.392498    -1.48278   
C -0.0894225 -0.310018   -1.08544   0.41564    0.0624204    1.82806   
C -0.854338  -0.974747   -2.1017    0.0871834  0.0715039   -1.22425   
C -0.947028  -2.35029    -2.28607   0.537272  -0.262268     0.516462  
C -1.58645   -2.86652    -3.3816   -0.33667    0.468364    -0.847644  
C -2.16084   -1.98654    -4.32113  -0.224955  -1.32831      0.133713  
N -2.82395   -2.52044    -5.48971  -0.679575  -0.181583    -0.134117  
O -2.28384   -3.45482    -6.0462    0.0523819  0.00995475   0.0734565 
O -3.90133   -2.04731    -5.83949   1.00212    0.000345323  0.441452  
C -2.15974   -0.632762   -4.10788  -0.424665   0.420602    -0.770764  
C -1.48315   -0.137719   -3.03639  -0.0879178  0.458104     0.902176  
C  2.474     -0.705333    1.39948   0.39698    0.528786     0.00785814
C  3.17454   -0.111713    2.43937  -0.0578566  0.149302    -0.228241  
H  5.97205    1.94939     3.2481    0.116281   0.095749     0.173769  
H  5.40727    3.33072     4.20333  -0.473522  -0.187524    -0.170476  
H  5.06862    3.18824     2.4668   -0.227895   0.567801    -0.523299  
H  3.44283    0.457473    4.96288   0.0682554 -1.08395      0.362581  
H  4.46659    1.69142     5.71945  -0.611416   0.125762    -0.780087  
H  2.69852    1.94525     5.27069   0.138035   0.475245     0.456049  
H  2.6979     3.12129     1.663     0.147521   0.54653     -0.114914  
H  1.54214    2.09414    -0.221809 -0.358174   0.292036    -0.417231  
H  1.74021   -1.30614    -1.2237   -0.124374  -0.102604     0.124145  
H -0.7417     0.366039   -0.525351  0.56384    0.290228    -0.0364721 
H -0.503748  -3.03649    -1.55939  -0.122586   0.343399    -0.228645  
H -1.62919   -3.92744    -3.52242  -0.113885  -0.235523    -0.190652  
H -2.65519    0.00598974 -4.83592   0.115305  -0.0494459    0.223944  
H -1.50696    0.926405   -2.8473    0.215722   0.0210228   -0.0614847 
H  2.40915   -1.77786     1.33586   0.0450599 -0.137799     0.0169188 
H  3.71464   -0.723887    3.13869  -0.123581  -0.231112     0.220309  
36
Energy=-232.899036287 Properties=species:S:1:pos:R:3:forces:R:3
C  6.87368   0.201154  -1.04142   -0.111261    1.23675   -1.31579  
N  6.08004   0.599646   0.0775074  0.356811   -0.152455  -0.105197 
C  6.76447   0.904831   1.3141    -0.287984   -0.164726   0.103555 
C  4.72653   0.283644   0.0826845 -0.725277   -0.127351   0.071635 
C  3.86049   0.923976  -0.820945  -0.409864   -0.320872   0.856498 
C  2.49227   0.691183  -0.78006    0.682121   -0.653081   0.265802 
C  1.93397  -0.265732   0.087356   0.968568    0.842089   0.298011 
C  0.5299   -0.541739   0.124383  -1.72747    -0.0503297 -0.561982 
C -0.482041  0.310965  -0.142809   1.87946     0.425239  -0.530064 
C -1.89009   0.064913  -0.272879  -1.09786    -0.742397   1.07113  
C -2.52812  -0.612671  -1.30655    0.799168   -0.0421119 -0.412068 
C -3.8772   -0.844077  -1.26185   -0.754016    0.369966   0.746339 
C -4.61582  -0.394889  -0.148441  -0.138404   -0.748347  -1.3756   
N -6.04228  -0.629271  -0.118968  -0.922908    0.378473   0.367072 
O -6.42041  -1.78225   -0.072875   0.224532    0.128983  -0.233266 
O -6.79675   0.338632  -0.089408   0.93108    -0.650504  -0.0438027
C -3.98924   0.191344   0.920163  -0.992411    0.538197   0.417008 
C -2.65614   0.450296   0.838108   0.859985   -0.0207248  0.134892 
C  2.79763  -0.906786   0.98276    0.450972    0.113632  -0.447002 
C  4.16103  -0.651456   0.961232  -0.22284     0.0624454 -0.199976 
H  7.00633   1.10693   -1.66897    0.0772843  -0.248127  -0.314467 
H  6.44458  -0.573387  -1.69124   -0.104569    0.0915928  0.487735 
H  7.86741  -0.0709531 -0.756556   0.510079   -0.496483   0.379667 
H  6.4561    0.171047   2.0239     0.192783   -0.822304   0.989206 
H  7.87625   0.911617   1.26375   -0.996386    0.172308  -0.295707 
H  6.34421   1.83012    1.71215    0.45306     0.413806  -0.150306 
H  4.2551    1.69009   -1.44512    0.185878    0.231953  -0.489349 
H  1.87011   1.18656   -1.48536   -0.414066    0.314912  -0.314258 
H  0.268447 -1.58002    0.326092  -0.00887231  0.120608   0.0529546
H -0.292005  1.37777   -0.291267   0.418374   -0.195541   0.0619308
H -1.95896  -0.963633  -2.1716    -0.121883    0.165013   0.368555 
H -4.35864  -1.3462    -2.07628   -0.249352   -0.118575  -0.120792 
H -4.59206   0.480698   1.7783     0.246352   -0.0243424 -0.105892 
H -2.15267   0.883212   1.69121    0.0364974   0.109247  -0.0826548
H  2.39517  -1.6303     1.67059   -0.00347633 -0.124595   0.0859223
H  4.82349  -1.23002    1.57922    0.0158979  -0.0123425  0.340259 
36
Energy=-232.723213668 Properties=species:S:1:pos:R:3:forces:R:3
C  1.39545    5.69472   1.13752    0.498068    1.51325    -0.920704  
N  0.617735   4.91384   0.229423   0.273773   -0.220943    0.134908  
C -0.666496   5.42086  -0.200136   0.160937   -0.0487563   0.162769  
C  0.90249    3.55713   0.128825   0.142132   -0.622538   -0.0302027 
C  2.12241    3.14354  -0.434511  -0.735199   -0.798871   -0.139278  
C  2.39602    1.79578  -0.625722  -0.423643    0.179817    0.801564  
C  1.51839    0.79464  -0.170443  -0.894233    0.195846    0.472426  
C  1.77228   -0.617848 -0.220413   0.916525   -0.960937   -0.906955  
C  0.993458  -1.68258   0.0664857 -2.56354     0.232804    1.37084   
C  1.09949   -3.12696  -0.0231454  2.69599     0.74016    -1.04391   
C  0.208661  -4.17229   0.196874  -0.785493    0.956605    0.385668  
C  0.606243  -5.47338   0.0398867  1.02325    -0.238863   -0.262225  
C  1.93112   -5.74479  -0.357681  -1.43232    -0.700541    0.387749  
N  2.34344   -7.1227   -0.50603    0.830843   -0.744257    0.2049    
O  1.97728   -7.71345  -1.50173   -0.171451    0.195677    0.219648  
O  3.08177   -7.61049   0.344775  -0.697364    0.696332   -0.57783   
C  2.79404   -4.72639  -0.668211   1.08127    -0.581313   -0.00606265
C  2.39369   -3.44208  -0.465182   0.130075   -0.137654   -0.474605  
C  0.306662   1.20725   0.395305  -0.0302337   1.02123     0.121976  
C  0.0211645  2.55494   0.558866   0.151419   -0.286277   -0.087467  
H  1.36976    6.74056   0.766827   0.21507    -0.256864    0.0465054 
H  2.45392    5.4097    1.20609   -0.459573   -0.243772   -0.13229   
H  0.968451   5.75046   2.11591   -0.310686   -0.303219    0.985915  
H -1.316      4.58259  -0.313217  -0.775365   -0.604913    0.136417  
H -1.15061    6.16262   0.473716   0.611238   -0.411262   -0.441537  
H -0.543421   5.78176  -1.2228    -0.0504348   0.690649    0.0421724 
H  2.77303    3.88428  -0.834814   0.456789    0.322979   -0.0465119 
H  3.33291    1.52096  -1.04601    0.512607   -0.218597   -0.349227  
H  2.74914   -0.81715  -0.659823  -0.00212123 -0.0187916  -0.0322548 
H  0.029205  -1.55359   0.566287  -0.108106    0.948338   -0.192206  
H -0.820125  -3.96632   0.504462   0.348731    0.00549906 -0.0829704 
H -0.0840895 -6.2685    0.235929  -0.0780365  -0.258938    0.00662502
H  3.79275   -4.98238  -1.01542   -0.158728    0.162745    0.0471859 
H  3.05971   -2.63579  -0.73904    0.00823249 -0.271266    0.166994  
H -0.392143   0.462692  0.735686  -0.0531154   0.0790934   0.101537  
H -0.86297    2.8536    1.09236   -0.327304   -0.0124622  -0.0695624 
36
Energy=-233.056383837 Properties=species:S:1:pos:R:3:forces:R:3
C  6.64413   1.63461   -0.304057   -0.24363    0.828364   -0.853789 
N  6.10119   0.324653  -0.462424    1.11506   -0.362466    0.799466 
C  6.93528  -0.668106  -1.10275    -0.462384  -0.115314   -0.263408 
C  4.73319   0.113513  -0.336423   -0.607112   0.0310991   0.198456 
C  4.11413   0.298418   0.912245   -0.424006  -0.768825   -0.645037 
C  2.76672   0.012103   1.08662     0.293512   0.445468   -0.948848 
C  1.94932  -0.368841   0.00655396  1.66642    0.788578   -0.0553581
C  0.53456  -0.538405   0.158125   -1.80785   -0.405026    0.154115 
C -0.47081   0.362499   0.146997    1.52032    0.273955    0.343867 
C -1.86148   0.0959359  0.340105   -0.513458   0.143419   -0.0326294
C -2.38647  -1.18018    0.515059    0.325854  -0.574962   -0.0462754
C -3.73714  -1.36845    0.640779   -0.599424   0.615675   -0.246835 
C -4.59444  -0.25024    0.600158   -0.176226  -1.70136     0.303476 
N -6.01884  -0.461857   0.731647   -0.658987  -0.134117   -0.620638 
O -6.60291   0.195942   1.56868     0.184809   0.00799383 -0.0269683
O -6.57676  -1.23832   -0.0382578   0.79739    0.379828    0.654389 
C -4.088     1.02081    0.521777   -0.875227   0.563074   -0.0693771
C -2.74766   1.1841     0.355091    0.937755   0.276773    0.224549 
C  2.56533  -0.547279  -1.23735     0.261164   0.202609    0.394578 
C  3.91823  -0.289498  -1.40388     0.0269935  0.0631662   0.269239 
H  6.24517   2.29388   -1.10283     0.239056   0.0400109  -0.0661078
H  7.73924   1.69549   -0.36175    -0.408355  -0.416388    0.137346 
H  6.30113   2.08224    0.604052   -0.0501842  0.23351     0.850286 
H  6.63366  -0.692663  -2.12539     0.283736  -0.127513   -1.42656  
H  8.03199  -0.484748  -1.05555    -1.00863   -0.0160538   0.365982 
H  6.64545  -1.65314   -0.732698    0.4371    -0.0490371   0.400917 
H  4.72521   0.531573   1.75157     0.213112   0.29639     0.424169 
H  2.33147   0.173195   2.04293    -0.313033  -0.0138861   0.539779 
H  0.264344 -1.58738    0.275147   -0.132917   0.00292273 -0.0810482
H -0.262223  1.43495    0.0963135   0.287266  -0.356917   -0.200311 
H -1.72513  -2.05021    0.548066   -0.284948   0.37308    -0.0154967
H -4.1287   -2.35927    0.751086   -0.263132  -0.176872    0.0337513
H -4.78377   1.85692    0.540145    0.247083  -0.0965729   0.021347 
H -2.34122   2.18539    0.325033    0.0145633 -0.00556053 -0.19288  
H  1.9677   -0.856231  -2.07755    -0.0536272  0.0266469  -0.136889 
H  4.35286  -0.326164  -2.38636     0.0319326 -0.271694   -0.187249 
36
Energy=-233.127708019 Properties=species:S:1:pos:R:3:forces:R:3
C  6.84876   -1.34429   0.688843   0.870239  -0.385613  -1.42609  
N  6.1145    -0.185892  0.289793  -1.71654    0.441945   0.199597 
C  6.68792    1.13996   0.396647   0.650315  -0.557222   0.668705 
C  4.72811   -0.270781  0.23883   -0.882162  -0.274371  -0.0894174
C  4.11702   -1.07173  -0.741807  -0.636758   0.79937    0.356967 
C  2.73494   -1.10741  -0.870065   0.192248  -0.0560862  1.03603  
C  1.89403   -0.434033  0.0350458  1.27372    0.834639   0.07351  
C  0.459457  -0.461638  0.0188639 -1.585     -0.423612  -0.70752  
C -0.420682   0.541441 -0.185361   1.37198    0.331962   1.12129  
C -1.85076    0.463964 -0.207979  -0.497459  -0.0788499 -0.577769 
C -2.60658   -0.480928  0.478022   0.34943   -0.577268   0.319961 
C -3.96228   -0.554733  0.298632  -0.448971   0.520882  -0.491979 
C -4.58941    0.346431 -0.585462  -0.67845   -1.09826    0.810309 
N -6.01769    0.251379 -0.788845  -0.269658   0.443859  -0.363705 
O -6.68658   -0.169841  0.132907   0.0856263 -0.195483  -0.0107503
O -6.48943    0.638737 -1.8539     0.621697  -0.225207   0.672317 
C -3.87426    1.34236  -1.19773   -0.547923   0.357352  -0.805677 
C -2.52328    1.37235  -1.03996    0.782412   0.517639   0.383874 
C  2.5032     0.358634  1.01442    0.679897  -0.113606  -0.257359 
C  3.88497    0.417152  1.12309   -0.138781  -0.186157  -0.112448 
H  7.57052   -1.55526  -0.127486  -0.044079  -0.267257   0.122506 
H  6.25727   -2.25863   0.831754  -0.151686   0.641791  -0.0260295
H  7.46293   -1.16931   1.54608    0.21191    0.184863   0.963056 
H  7.21873    1.28927  -0.516205   0.354054   0.55571   -1.05604  
H  6.01718    2.01112   0.569297   0.257744  -1.08742    0.0607017
H  7.48432    1.05408   1.13799   -0.0965356  0.57982    0.525283 
H  4.73481   -1.54301  -1.46878    0.256517  -0.409753  -0.265352 
H  2.30878   -1.73193  -1.61725   -0.322498  -0.24457   -0.499679 
H  0.0599574 -1.47386   0.0724209 -0.152909   0.0216034 -0.170629 
H -0.0918444  1.58456  -0.18598    0.36259   -0.359085  -0.391868 
H -2.12441   -1.18125   1.1654    -0.104014   0.294066  -0.296105 
H -4.5279    -1.30305   0.815653  -0.310771  -0.104591   0.0504003
H -4.40683    2.04435  -1.83578    0.19796   -0.105437   0.116237 
H -1.95996    2.17494  -1.49516    0.0734082 -0.108652  -0.120706 
H  1.88414    0.899763  1.70905   -0.0371092  0.0273966  0.120858 
H  4.33514    0.942334  1.94591    0.0295673  0.305609   0.0675137
36
Energy=-233.103280659 Properties=species:S:1:pos:R:3:forces:R:3
C -5.13182   2.72154    2.8735    0.243616  -0.586735   -0.0915758
N -4.54062   3.19317    1.64644  -1.93905    2.58807     0.909372 
C -5.46937   4.10256    0.962781  0.695385  -0.439698    0.491147 
C -3.6167    2.4188     1.02298   2.23774   -0.326454   -0.291795 
C -3.84807   1.08409    0.722723 -0.811359   0.121987   -0.523667 
C -2.90116   0.327214   0.101684  1.17764   -0.118608   -0.314514 
C -1.59962   0.80726   -0.120318 -0.119431   0.20647     0.298854 
C -0.511312  0.0144703 -0.620095  0.971665   0.24526    -0.354273 
C -0.402058 -1.3164    -0.76898  -1.20363   -0.106284    0.083725 
C  0.764359 -2.05048   -1.10841   1.51162    0.445689   -0.273406 
C  1.95416  -1.47341   -1.61089  -0.144416  -0.303524   -0.39886  
C  3.06824  -2.23535   -1.90941  -0.923813  -0.120655    0.437478 
C  3.03439  -3.58095   -1.56848   0.714915  -0.25855     0.106329 
N  4.21034  -4.39435   -1.74237  -0.711912  -0.230074    0.0448552
O  5.06681  -3.99902   -2.47807   0.998711   0.872645   -0.870104 
O  4.2709   -5.46312   -1.18295  -0.329596  -0.465122    0.562983 
C  1.91736  -4.16572   -1.0134   -0.0886244 -0.00909937  0.192539 
C  0.793435 -3.40674   -0.826704 -0.0669343 -0.320659   -0.0566148
C -1.31412   2.1343     0.270618  0.625623  -0.665138   -0.15684  
C -2.27285   2.90648    0.850458 -1.46678    0.394533   -0.0204261
H -4.47882   2.95024    3.67925   0.742038   0.580581    1.00181  
H -5.09964   1.66201    2.81914  -0.688537  -1.29475     0.281438 
H -6.11438   3.11019    3.1325    0.044438  -0.138442   -0.486358 
H -5.94422   4.77127    1.71915   0.29355   -0.610661   -0.807818 
H -4.91665   4.66831    0.255265  0.529769   0.835533   -0.578279 
H -6.16708   3.51113    0.375839 -0.686627   0.0337363   0.13759  
H -4.85899   0.690656   0.788869  0.135349   0.0163419   0.232548 
H -3.1262   -0.652302  -0.248527 -0.216109  -0.560403   -0.0597079
H  0.42061   0.569818  -0.843577 -0.667147  -0.0878968   0.261861 
H -1.24181  -1.98888   -0.592756 -0.0986328  0.389254    0.16697  
H  1.94828  -0.435138  -1.8645    0.101972   0.371053   -0.0436756
H  3.94859  -1.85219   -2.36062   0.453912   0.408449   -0.202753 
H  1.97697  -5.18768   -0.704048 -0.111218  -0.38416    -0.0130919
H -0.09736  -3.84777   -0.45229  -0.485738  -0.426151    0.315508 
H -0.268748  2.45786    0.164766 -0.638496   0.123116    0.0662845
H -2.06092   3.92906    1.14832  -0.0798963 -0.179651   -0.0475352
36
Energy=-232.316700764 Properties=species:S:1:pos:R:3:forces:R:3
C -3.14277    3.63905   -3.62049     0.390558   0.546574  -0.253066 
N -2.19036    4.03106   -2.60857    -0.2119     1.23378   -0.907855 
C -1.41975    5.23061   -2.96171     0.0460974 -1.34441    0.159891 
C -1.71557    3.02688   -1.82871    -0.0274919 -1.23881    2.33444  
C -1.16188    1.87179   -2.36191     0.705271   0.531663  -0.580245 
C -0.698084   0.876025  -1.55658    -0.165215  -0.364244   1.05382  
C -0.89893    0.895649  -0.166253   -0.0849702 -0.041268  -1.21066  
C -0.573883  -0.253548   0.638247    0.408243  -0.0949818  1.97315  
C -0.711597  -1.57977    0.472515   -2.50629   -0.916033  -1.63108  
C -0.91344   -2.63946    1.46943     1.89055    0.0953898  0.231648 
C -1.55085   -3.90191    1.43684    -0.233065   0.900101  -0.217709 
C -1.33275   -4.85768    2.41141     0.380909   1.05029   -0.0241312
C -0.353628  -4.59384    3.35994    -0.113137  -0.596431   0.400978 
N -0.0121508 -5.58613    4.34714    -0.420486  -0.34816   -0.78669  
O  1.03744   -5.48344    4.91184     1.23301    0.520145   0.691842 
O -0.756531  -6.52227    4.51576    -0.785831  -0.271216  -0.116014 
C  0.338123  -3.40272    3.3835      0.132905   0.178129   0.129965 
C  0.0251796 -2.43446    2.46773     0.195859  -0.469773   1.13446  
C -1.55191    2.01964    0.386587    0.331901  -1.18502    0.682857 
C -1.97575    3.03626   -0.412467    0.369446   0.778578  -1.3103   
H -3.00491    4.31977   -4.42397     0.119659   0.490671  -1.19174  
H -4.09653    3.89896   -3.234      -1.30664   -0.387686   0.382676 
H -3.10554    2.63466   -4.03687     0.125268  -0.148981   0.483563 
H -1.10869    5.16363   -4.03105     0.21512    0.225536   0.771758 
H -2.05178    6.06873   -2.80596    -0.675179   0.94765   -0.188161 
H -0.60204    5.35229   -2.25628     0.304815  -0.233411  -0.283111 
H -0.901375   1.84362   -3.41665    -0.274663  -0.0131595  0.0608927
H -0.153626   0.0549704 -1.95929     0.189788  -0.479437  -0.323373 
H -0.239781   0.0404388  1.65253    -0.566564   0.0506926 -0.29003  
H -1.02465   -2.01449   -0.476954   -0.0238942  0.647464  -0.445845 
H -2.30064   -4.07419    0.694894   -0.205567  -0.155308  -0.424643 
H -1.84984   -5.78242    2.46525    -0.357383  -0.489229  -0.185456 
H  1.13121   -3.28733    4.09155     0.205503   0.149413   0.323661 
H  0.505476  -1.48765    2.50059     0.517148   0.29916    0.177974 
H -1.77265    1.97288    1.46259     0.0935201  0.297445  -0.525099 
H -2.4736     3.90533    0.00725441  0.102698  -0.165131  -0.0983704
36
Energy=-232.122371189 Properties=species:S:1:pos:R:3:forces:R:3
C -4.11301   -4.17503   2.39339      0.845982  -0.0596382  -0.428615  
N -4.19405   -3.59889   1.07318     -2.55261   -0.873773    0.756807  
C -4.93112   -4.46452   0.143141    -0.0774718  1.33924     0.422667  
C -3.25184   -2.6978    0.696017     0.457465   2.4867     -0.233635  
C -1.89383   -2.97659   0.752556    -0.15475   -0.944902   -0.849142  
C -0.968345  -2.05187   0.373645     0.33386    1.32055    -0.355978  
C -1.32851   -0.730181  0.0619244    0.0505643  1.54494     2.24105   
C -0.361375   0.406165  0.252797     0.75521   -1.12676    -2.2752    
C -0.574733   1.70861   0.000974345 -1.91995   -0.154194    0.481779  
C  0.304519   2.7551   -0.398187     2.74584    0.093232    0.471824  
C  1.56392    2.94128   0.218579    -0.361822   0.369158   -0.0336331 
C  2.46687    3.88644  -0.231056    -0.820401  -0.0976971  -0.491493  
C  2.15695    4.56166  -1.4041       0.42938   -0.0803985   0.132111  
N  3.11733    5.47381  -1.97036      0.159772  -0.0401522  -0.708997  
O  3.21355    6.57103  -1.50354     -0.114485   0.9051      0.932863  
O  3.75215    5.11489  -2.93322      0.011927  -0.634444   -0.280526  
C  0.969526   4.3577   -2.07213      0.292127   0.0630256  -0.0690065 
C  0.0504793  3.49131  -1.54409     -0.445825  -0.0936385   0.184989  
C -2.70122   -0.398726  0.0960627    0.694012   0.593452   -0.00507707
C -3.63098   -1.33416   0.43095     -0.416705  -1.50699    -0.403456  
H -3.24662   -3.80179   2.88126      0.765769   0.720308    0.643899  
H -3.87378   -5.1914    2.20273     -0.163701  -1.53465     0.587657  
H -4.94933   -4.05016   3.07789     -0.387869   0.0970374  -0.467947  
H -5.69899   -3.86697  -0.402786     0.355989  -0.667565    0.388245  
H -4.23071   -4.88498  -0.534207     0.605845  -0.340298   -1.12086   
H -5.32516   -5.30532   0.707837    -0.537204   0.322233   -0.0918714 
H -1.56621   -4.00263   0.897575    -0.0948316  0.136937    0.25447   
H  0.0606638 -2.31006   0.288667     0.633078  -0.195674    0.210898  
H  0.700047   0.100423  0.170704    -0.53486   -0.00831054  0.262336  
H -1.56904    2.15251   0.0537364   -0.342748  -0.587992   -0.21886   
H  1.77237    2.4075    1.12079      0.124515  -0.292247    0.263858  
H  3.38496    4.11006   0.251156     0.503548  -0.0811013   0.428924  
H  0.819902   4.85141  -3.00888     -0.268675   0.203459   -0.254787  
H -0.894476   3.35931  -2.01083     -0.557569  -0.0606177  -0.461894  
H -2.94983    0.659546 -0.0681035   -0.182085  -0.727288    0.0835531 
H -4.68814   -1.08676   0.453813     0.168681  -0.087048    0.00304536
36
Energy=-233.11889851 Properties=species:S:1:pos:R:3:forces:R:3
C -2.5836    4.14726  -3.3609    -0.870727   0.403707   0.180295  
N -3.42232   2.98615  -3.17548   -0.267234   0.273874  -1.22503   
C -4.84209   3.20408  -3.48299    1.11866   -0.924973  -0.136644  
C -2.97163   2.07438  -2.27686    1.01126   -2.36007    0.273512  
C -2.63081   2.41958  -0.976942  -0.855514   0.437915   0.234338  
C -2.17504   1.48571  -0.0963982  0.49342   -1.12092    0.147823  
C -1.87821   0.172823 -0.498846   0.0329504  0.226699  -0.290622  
C -1.24625  -0.810325  0.335882   0.113182  -1.04508   -0.154034  
C -0.608282 -0.676458  1.51078   -0.497348   1.03142    0.101092  
C  0.144959 -1.66961   2.18974    0.388141  -1.42611   -0.333278  
C  0.171312 -3.04027   1.84083   -0.21949   -0.0195191  0.483219  
C  0.935939 -3.95829   2.53612   -0.146386   1.02827   -0.0493529 
C  1.79461  -3.46919   3.51156    0.597651  -0.4856     0.114253  
N  2.70385  -4.36356   4.18097   -0.289696   0.666274   0.243632  
O  2.50096  -5.53968   4.09932   -0.425486  -1.47323   -0.434339  
O  3.60485  -3.89952   4.83806    0.424665   0.659523   0.170182  
C  1.84785  -2.13066   3.83299    0.0809053  0.188439  -0.08004   
C  1.00216  -1.2609    3.1986     0.114468   0.0751537  0.318386  
C -2.12446  -0.171924 -1.84639    0.569703  -0.480209   0.571959  
C -2.62235   0.748341 -2.71637   -0.980475   1.07386   -0.108227  
H -3.20234   4.98629  -3.15805   -0.443306   1.39929    0.542894  
H -2.42278   4.20318  -4.40856    0.889158   0.0609801 -1.12049   
H -1.67297   4.26784  -2.778     -0.125675  -0.691052  -0.0719415 
H -5.35305   2.22565  -3.64532    0.43125    0.868591  -0.0565735 
H -5.27166   3.72067  -2.66156   -0.868479   0.368592   1.03057   
H -4.90321   3.89424  -4.32026   -0.0862608 -0.461703  -0.397977  
H -2.92378   3.39186  -0.58971    0.236895   0.0069192 -0.194515  
H -2.04305   1.72206   0.932902   0.130411   0.275442   0.52297   
H -1.19898  -1.83279  -0.0873825 -0.122723   0.713496  -0.00962171
H -0.579786  0.271359  2.04865   -0.142988   0.0509719 -0.389776  
H -0.502157 -3.38617   1.08641   -0.14478   -0.193754  -0.301559  
H  0.921579 -5.00366   2.35611   -0.0863907 -0.566965  -0.289548  
H  2.58125  -1.80452   4.53968    0.112713   0.166068   0.346549  
H  0.985482 -0.233703  3.4684     0.158255   0.653699   0.250152  
H -1.80539  -1.17714  -2.15693   -0.347282   0.537002  -0.0757467 
H -2.81869   0.48783  -3.75217    0.0165577  0.0829968  0.187487  
36
Energy=-232.33321571 Properties=species:S:1:pos:R:3:forces:R:3
C -6.29856   -1.17139   1.80703   -0.170111   0.11539     0.638487 
N -5.09257   -1.36109   2.57815   -1.32684   -0.253863    0.865522 
C -5.31294   -1.3117    4.02941    0.181439  -0.548649   -1.15045  
C -3.93856   -1.00452   1.9592     2.1986    -0.823581   -1.16495  
C -3.75941    0.246791  1.38715   -0.18354    0.38524     0.906297 
C -2.59297    0.57723   0.766326   1.68417   -0.322443   -0.652186 
C -1.58363   -0.372304  0.535325  -0.184076  -1.5609      0.271029 
C -0.38561   -0.313357 -0.27492    0.921398   1.46291    -1.46242  
C  0.353672   0.799234 -0.419529  -0.386973   2.48645     0.528541 
C  1.30504    1.33015  -1.38848    1.53843   -2.24464     0.0122187
C  2.53853    1.94244  -1.06484   -0.631612   0.46478    -0.178619 
C  3.53945    2.11355  -2.00277   -0.990086  -0.327692   -0.0616892
C  3.35237    1.53697  -3.25199    0.606885  -0.124462   -0.341596 
N  4.41061    1.57421  -4.22846   -0.679991   0.0312143  -0.113813 
O  5.40698    2.17685  -3.95431    1.20944    0.728608    0.662797 
O  4.24105    1.04429  -5.30052   -0.4369    -0.501486   -0.380582 
C  2.19195    0.872451 -3.58315   -0.170514   0.0645396  -0.121122 
C  1.17701    0.810695 -2.66654    0.0299289 -0.0392409  -0.5927   
C -1.79046   -1.68169   1.02327    0.110287   0.10958    -0.591532 
C -2.93664   -2.00132   1.68339   -1.04807    0.426891    1.08982  
H -7.04468   -0.885212  2.50658   -1.05309    0.616496    0.525716 
H -6.59959   -2.14324   1.50458   -0.349796  -0.915082   -1.05038  
H -6.31627   -0.443585  0.998614   0.527324  -0.183006   -0.072249 
H -5.58175   -2.33009   4.39731   -0.0501505  0.839957   -0.083235 
H -4.41925   -0.970036  4.48847    0.961343  -0.034307    0.542352 
H -6.05342   -0.543156  4.23462   -0.414229  -0.24317     0.291393 
H -4.46475    1.04199   1.61358   -0.0688658 -0.193682   -0.217717 
H -2.4056     1.57553   0.448464  -0.049377   0.598483   -0.305094 
H -0.0751469 -1.14812  -0.933418  -0.540269   0.208082    0.755188 
H  0.168675   1.6972    0.170314  -0.690645  -0.400104    0.891723 
H  2.65147    2.37763  -0.0951963  0.137387   0.00458828  0.46559  
H  4.44397    2.63688  -1.82006    0.49269    0.254516    0.324585 
H  2.13624    0.385994 -4.53389   -0.146092  -0.0679793  -0.369128 
H  0.252341   0.352432 -2.91792   -0.492295  -0.422729   -0.234712 
H -1.02649   -2.42597   0.756643  -0.520628   0.216521    0.389922 
H -3.0991    -3.00479   2.06543   -0.0151795  0.192763   -0.0170154
36
Energy=-232.500684778 Properties=species:S:1:pos:R:3:forces:R:3
C -5.89621    -2.41889  -1.87193    0.10579    -0.308281   0.375141 
N -5.06581    -2.80042  -0.755585  -1.6963     -1.28847   -0.196917 
C -5.80745    -3.51144   0.294415   1.26675     0.640208   0.0350489
C -3.98261    -2.02019  -0.51087    2.63534     0.417137  -0.156926 
C -4.07334    -0.640746 -0.392398  -0.721392   -0.3371     0.888474 
C -2.96926     0.119971 -0.152581   2.1191      0.352255   0.0880926
C -1.67567    -0.42776  -0.171658   0.120506   -1.55661   -1.49054  
C -0.334587    0.161325 -0.337856   0.194757    2.37738    0.96916  
C  0.309325    0.654941  0.733138  -0.639356   -0.842498   0.726423 
C  1.42062     1.53782   0.792881   1.60406     0.649017  -1.55359  
C  2.40889     1.59309  -0.217762   0.173265   -0.0760974  0.446221 
C  3.45302     2.49783  -0.17219   -0.714149   -0.0989323  0.585098 
C  3.42834     3.4547    0.833697   0.534621    0.282043  -0.0900721
N  4.43375     4.4854    0.884567   0.151488   -0.460109  -0.776744 
O  4.12623     5.54935   1.33682   -0.642656    1.03701    0.838357 
O  5.52082     4.26829   0.404935   0.4259     -0.61615   -0.268306 
C  2.4439      3.47612   1.79715   -0.117482    0.0995456 -0.0702375
C  1.48164     2.50245   1.78556   -0.113207   -0.124776   0.250219 
C -1.55493    -1.81795  -0.391106   0.26566     0.48332   -0.177092 
C -2.6608     -2.58649  -0.586125  -1.65025    -0.399398   0.506075 
H -6.51301    -3.25615  -2.08756   -0.834929   -0.834593  -0.148096 
H -5.25867    -2.35403  -2.71805    0.576834    0.691456  -0.852792 
H -6.5493     -1.55641  -1.75722    0.116502    0.40252    0.144901 
H -5.50771    -3.13041   1.29926   -0.201802   -0.599227  -0.670432 
H -6.83915    -3.33607   0.118404  -1.03098     0.352592   0.242919 
H -5.66932    -4.58005   0.152731   0.347724   -0.230138   0.451173 
H -5.05061    -0.178895 -0.279403   0.116802   -0.0776261 -0.269276 
H -3.05681     1.15667   0.0717831 -0.125041    0.679387  -0.0821097
H  0.102886    0.470475 -1.30733   -0.805761   -0.562166   0.34472  
H -0.00384393  0.426708  1.75211   -0.612009   -0.0875889 -0.268684 
H  2.40151     0.841949 -0.978077  -0.0304537  -0.208947  -0.345328 
H  4.25468     2.5179   -0.866718   0.367072   -0.102933  -0.522754 
H  2.43665     4.281     2.50126    0.00618065  0.141684   0.381587 
H  0.744862    2.46521   2.54974   -0.469444    0.129778   0.53129  
H -0.53137    -2.20782  -0.486123  -0.647938   -0.0882037  0.0899987
H -2.57471    -3.65654  -0.750057  -0.0751889   0.164518   0.0450054
36
Energy=-232.014907294 Properties=species:S:1:pos:R:3:forces:R:3
C -4.88398  -1.17532  -4.04028  -0.306889    0.782017   -0.112776  
N -5.14998  -0.543219 -2.76904  -1.3321     -0.855299   -0.386215  
C -6.3386    0.319599 -2.7753    1.29511    -0.224444   -0.291986  
C -4.0776   -0.358225 -1.95802   1.51462    -0.712645    2.12692   
C -2.93778   0.313098 -2.37665  -0.800942    0.819594   -0.146858  
C -1.87258   0.479778 -1.54433   1.2028     -0.366632    1.82213   
C -1.80918  -0.149164 -0.289674 -1.40865    -2.01415     0.172883  
C -0.707844 -0.437879  0.63637   1.86092     1.80315    -0.463073  
C -0.165385  0.553175  1.3636   -0.145456   -0.221238   -2.27001   
C  1.18893   0.499508  1.84777   1.25571     0.277174    1.42512   
C  2.4512    0.376566  1.22111  -0.946877   -0.600878   -0.00254034
C  3.63031   0.379871  1.94259  -0.956908    0.281307    0.408337  
C  3.54878   0.649     3.30234   0.480402    0.226131    0.227735  
N  4.74951   0.78957   4.08546  -0.416811   -0.472224    0.243519  
O  5.79506   0.822482  3.5051    1.13039     0.129028   -0.98737   
O  4.66926   0.817921  5.29031  -0.52209     0.137044    0.496307  
C  2.34166   0.842744  3.93728  -0.00144087  0.0842252   0.200446  
C  1.18484   0.729398  3.21407   0.564759    0.108557    0.561738  
C -2.92088  -0.921483  0.114082  0.462726   -0.111517   -0.119672  
C -4.00478  -1.05183  -0.698202 -1.14305     0.770432   -1.02467   
H -4.68716  -0.39199  -4.72993   0.650601    0.893685   -1.30644   
H -5.83172  -1.54366  -4.34474  -0.740136   -1.09435    -0.400105  
H -4.08437  -1.90582  -4.14296  -0.210726    0.00485708  0.762595  
H -6.51693   0.684013 -3.8146    0.0613255   0.122055    0.863389  
H -7.15777  -0.263314 -2.4357   -1.08864    -0.594367    0.0219618 
H -6.21617   1.10344  -2.03255   0.177485    0.325169   -0.329532  
H -2.96809   0.892561 -3.29558   0.0515994  -0.304034   -0.00407488
H -1.05759   1.10759  -1.81706   0.56884     0.246944   -0.334911  
H -0.116397 -1.37436   0.640864 -0.867829    0.406581   -0.428205  
H -0.642341  1.52891   1.4581   -0.00933529 -0.294201   -0.0681808 
H  2.48076   0.168871  0.173097  0.0036952   0.0240129  -0.460959  
H  4.58829   0.211244  1.51918   0.453226   -0.0385641  -0.449326  
H  2.34725   1.1197    4.9702   -0.0626279  -0.0684263   0.415077  
H  0.240615  0.819412  3.69213  -0.497623    0.160686    0.435328  
H -2.8128   -1.47138   1.05993  -0.365861    0.249685   -0.496511  
H -4.86456  -1.63988  -0.391134  0.0897919   0.120632   -0.100069  
36
Energy=-232.900779532 Properties=species:S:1:pos:R:3:forces:R:3
C -5.53623   -0.278362  -3.35068   -0.293218  -0.367036     0.262193 
N -5.32835   -1.18034   -2.24366   -1.69865   -0.397124    -0.842256 
C -6.57386   -1.75563   -1.71847    1.30529   -0.000676346  0.543385 
C -4.22826   -0.951825  -1.48237    2.43056   -0.691383     0.582538 
C -3.9431     0.29568   -0.946141  -0.863102   0.0737097    0.451707 
C -2.82856    0.499641  -0.190239   1.21004   -0.444585     0.442458 
C -1.84006   -0.48861   -0.0489254 -0.183138  -0.431361    -0.314918 
C -0.562582  -0.322548   0.587055   0.621967  -0.239023     0.0666045
C -0.0248584  0.786265   1.1225    -0.73322   -0.0936339   -0.65286  
C  1.33798    0.900905   1.51528    1.17906   -0.122739     0.15665  
C  2.41768    0.0481155  1.18643   -0.498303  -0.0883434    0.527238 
C  3.69744    0.271607   1.65877   -0.694587   0.765446     0.0694299
C  3.92507    1.44774    2.36084    0.22       0.000104988  0.0979865
N  5.25418    1.80433    2.78698    0.36411   -0.651262     0.511915 
O  6.02083    2.18104    1.94947    0.484837   0.465129    -1.1768   
O  5.57019    1.65528    3.94318   -0.524381  -0.0214414    0.520842 
C  2.91207    2.33801    2.64206    0.155504   0.06663      0.034344 
C  1.63524    2.03684    2.25076    0.243004   0.254046     0.1187   
C -2.06535   -1.73592   -0.672495   0.749936   0.334867     0.184815 
C -3.2       -1.95572   -1.39076   -1.49338    0.242984    -0.0819347
H -6.39248   -0.63667   -3.86683   -1.00875   -0.207677    -0.5204   
H -4.74257   -0.450699  -4.03405    1.07549    0.423244    -0.573982 
H -5.70251    0.775973  -3.14023    0.25198    0.195744     0.26702  
H -6.51791   -1.84061   -0.607444  -0.127495  -0.231332    -0.908092 
H -7.36194   -1.10591   -2.00648   -0.909438   0.696037     0.181878 
H -6.76792   -2.6905    -2.23756    0.0815022 -0.471646     0.37796  
H -4.71131    1.06443   -0.947647   0.154517  -0.0518971   -0.252748 
H -2.68031    1.41591    0.330538   0.0165672  0.595575     0.14349  
H  0.122706  -1.19261    0.57255   -0.714314   0.363941    -0.11135  
H -0.586408   1.71645    1.21132   -0.0494524 -0.358467    -0.0227778
H  2.21001   -0.850084   0.645631   0.0326896 -0.281827    -0.304048 
H  4.51438   -0.386326   1.50016    0.318086  -0.498536    -0.298389 
H  3.16235    3.26089    3.12092   -0.0861606  0.284671     0.329098 
H  0.829052   2.68022    2.50438   -0.361517   0.554533     0.195491 
H -1.24142   -2.46184   -0.618957  -0.6397     0.148756    -0.0869225
H -3.38126   -2.9142    -1.868     -0.0163193  0.184572     0.0817337
36
Energy=-231.565846559 Properties=species:S:1:pos:R:3:forces:R:3
C -4.28993   3.16821    3.4149     0.221192   -0.8582     -0.0267207 
N -4.76605   2.40528    2.28688   -1.67243     1.86704     0.223883  
C -6.22204   2.21278    2.32013    1.10442    -0.507456   -0.952034  
C -3.91145   1.55263    1.6667     1.7361     -0.307837   -2.01004   
C -3.22388   0.561787   2.35269   -1.20756    -0.428553    0.397464  
C -2.367    -0.277276   1.70699    0.366777   -0.167599   -1.13504   
C -2.01729  -0.0837944  0.360144   0.941378    1.33536     1.74046   
C -0.800532 -0.781     -0.0879691 -0.512331   -1.33162    -2.10575   
C  0.44895  -0.431232  -0.43692    0.0370223   3.19042    -0.790703  
C  1.29535  -0.891107  -1.54629    0.56985    -1.8058      1.20852   
C  2.38923  -0.313748  -2.23275   -1.01748     0.248141    0.28041   
C  3.23782  -1.06659   -3.02265   -0.768868   -0.522057    0.565686  
C  3.06751  -2.44461   -3.01363    0.328427   -0.235837   -0.242475  
N  3.98792  -3.30058   -3.71735   -0.305693    0.123493   -0.601238  
O  5.15739  -3.09706   -3.56904    1.30363     0.522761    0.445723  
O  3.56125  -4.14555   -4.46759   -0.741896   -0.321943    0.0763616 
C  2.05536  -3.05064   -2.30223   -0.150565   -0.198356   -0.192883  
C  1.16723  -2.26905   -1.61343    0.347732   -0.802138   -0.783415  
C -2.63224   0.983968  -0.330577   1.51451    -0.85245    -0.436979  
C -3.52285   1.79563    0.301607  -1.31751    -0.10455     1.17041   
H -3.26457   2.94436    3.57768    1.2175     -0.00426954 -0.11631   
H -4.77844   2.716      4.24162   -0.638572    0.300179    1.54257   
H -4.38612   4.25172    3.39736   -0.460046   -0.0385261  -0.39445   
H -6.47374   1.15692    2.06216    0.00348828  0.910164   -0.0259595 
H -6.54295   2.44591    3.30442   -0.493212   -0.137411    0.988243  
H -6.68565   2.96044    1.68205   -0.302481   -0.274712   -0.475059  
H -3.52205   0.311379   3.36735    0.166206    0.273813   -0.00923169
H -1.94542  -1.11841    2.20449    0.371534   -0.327422    0.449198  
H -1.1153   -1.76981   -0.475267   0.0764359   0.236103    0.0199769 
H  0.895841  0.510953  -0.119037  -0.649847    0.347276    0.467605  
H  2.49278   0.749971  -2.22136    0.155726    0.446447    0.120399  
H  4.01867  -0.659571  -3.61429    0.419148    0.459448   -0.182832  
H  2.02036  -4.11912   -2.27441   -0.178973   -0.382142   -0.0558603 
H  0.34626  -2.70941   -1.10324   -0.177292   -0.522126    0.276568  
H -2.27965   1.16674   -1.35575   -0.353035    0.048563    0.46004   
H -4.00281   2.61483   -0.225508   0.0667132  -0.178194    0.103452  
36
Energy=-231.874376609 Properties=species:S:1:pos:R:3:forces:R:3
C -6.29907   1.86698   1.29314   0.694946   0.236409  -0.354474 
N -5.66359   0.663429  1.76778  -3.42418   -0.203197   0.881899 
C -6.36028   0.168793  2.96238   0.665271   0.344829  -0.395269 
C -4.34511   0.469504  1.51097   1.68139   -0.993628  -1.46674  
C -3.38244   1.42197   1.81299  -0.356996  -0.0976564  1.22585  
C -2.06602   1.20466   1.53915   0.688621  -0.888725  -0.482865 
C -1.63891   0.088134  0.801115 -1.02933    1.53724   -1.30228  
C -0.290134  0.190007  0.21363   1.79325   -2.04196    0.307113 
C  0.224103  0.259577 -1.02574  -2.58123    0.633422  -0.296426 
C  1.46482  -0.109741 -1.64727   2.80243    0.183658   1.69811  
C  2.61408   0.70695  -1.53169  -0.296245  -0.153115  -0.576143 
C  3.86339   0.274372 -1.93538  -0.719857  -0.53235   -0.254352 
C  3.98489  -1.05002  -2.33443   0.474505   0.0501907 -0.169255 
N  5.27369  -1.59563  -2.67656   0.333645   0.824813   0.196415 
O  5.53874  -2.69447  -2.28492  -0.199308  -1.39044    0.36702  
O  6.06425  -0.906753 -3.27603  -0.0691044  0.683336  -0.342365 
C  2.90005  -1.89696  -2.3947    0.105974   0.013019  -0.035079 
C  1.65827  -1.40885  -2.08832  -0.410667   0.0119945 -0.0482479
C -2.61917  -0.845001  0.396481  1.57825    0.275855  -0.635279 
C -3.92946  -0.651608  0.70855  -1.09408    0.571046   1.33512  
H -6.47871   1.77485   0.250458 -0.465541  -0.286816  -1.27545  
H -5.55616   2.62272   1.35262   0.328237   1.51611    0.30727  
H -7.24002   2.14984   1.76021   0.365629  -0.141802   0.210672 
H -7.26998   0.791717  3.13312   0.959747  -0.71235    0.19443  
H -6.62549  -0.843847  2.7881   -0.638733  -1.07988   -0.0924241
H -5.66247   0.143868  3.79516  -0.136735   0.368024   0.501474 
H -3.6424    2.2556    2.45999  -0.081136   0.0350464 -0.261526 
H -1.31598   1.87258   1.89139   0.343629   0.570276   0.0586939
H  0.427591 -0.165181  0.978839  0.0859495  0.279961  -0.281492 
H -0.364089  0.601566 -1.87753  -0.97049    0.0346953  0.289993 
H  2.48766   1.72221  -1.22248  -0.0203995  0.323555   0.307554 
H  4.73229   0.882992 -1.93855   0.41214    0.489605   0.126425 
H  3.06814  -2.92472  -2.63782  -0.0870874 -0.335068  -0.213511 
H  0.79947  -2.02699  -2.18087  -0.485505  -0.538849   0.0266171
H -2.27307  -1.66354  -0.25075  -0.380009   0.285701   0.358482 
H -4.68691  -1.36808   0.40484   0.133023   0.127061   0.0900438
36
Energy=-233.333250668 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79139  -0.90018    0.941306  -0.56402    0.702857    0.377704  
N  5.61982  -1.17916    1.76263    2.21021    0.485846    0.945492  
C  5.82858  -2.11978    2.8427     0.638118  -0.833682   -0.133793  
C  4.37077  -0.949997   1.25632   -1.37975    0.371261   -0.4976    
C  3.85423   0.375328   1.19606   -0.224299  -1.39832    -0.550273  
C  2.62581   0.625693   0.624223  -0.412616   0.0479727   0.305856  
C  1.77109  -0.412051   0.226798   0.646335  -0.657624   -0.0648367 
C  0.438297 -0.292484  -0.281415   0.196773   1.11171    -0.0255537 
C -0.128729  0.87604   -0.610801  -0.0213462  0.579334   -0.260343  
C -1.47007   1.06646   -1.07928   -0.963175  -0.158753    0.109579  
C -2.53704   0.15496   -0.843481   0.811715   0.941674   -0.705428  
C -3.78938   0.45454   -1.29933   -0.73873    0.465511   -0.0557286 
C -4.09063   1.67777   -1.93252    0.163011  -1.06507     0.0267656 
N -5.4027    1.95238   -2.4687     1.00565    0.840295    0.036906  
O -6.32857   1.24893   -2.15773   -0.337964  -0.421096    0.107059  
O -5.47014   2.92965   -3.20136   -0.259866  -0.33567     0.116975  
C -3.05313   2.57356   -2.14227   -0.328022   0.0511341   0.00637018
C -1.7913    2.27727   -1.72271    0.930757  -0.171121    0.611165  
C  2.30218  -1.70503    0.295163  -0.445387  -0.355375    0.0133686 
C  3.5494   -1.99281    0.778728   0.333909   0.855628   -0.0273692 
H  6.94404  -1.70236    0.255332   0.502022  -1.03633    -0.44869   
H  7.69863  -0.71497    1.54378   -0.578399  -0.0296905  -0.24755   
H  6.56705  -0.0598719  0.290571   0.0986864  0.472833    0.206491  
H  5.21115  -2.97695    2.63644   -0.214099  -0.80866     0.123255  
H  6.90148  -2.49632    2.9588    -1.34873    0.790234   -0.413633  
H  5.49616  -1.73707    3.80876    0.11956    0.352615   -0.0136359 
H  4.40898   1.18253    1.59376    0.600422   0.496735    0.167138  
H  2.26305   1.64115    0.577024   0.0533168  0.0761392   0.0430178 
H -0.145629 -1.15371   -0.466395  -0.17938   -0.945248    0.151385  
H  0.454929  1.79052   -0.604106   0.0305009 -0.101344    0.154099  
H -2.37261  -0.780697  -0.367442   0.177809  -0.397258    0.323374  
H -4.57872  -0.244943  -1.10659   -0.361155  -0.130434   -0.0956276 
H -3.28107   3.50529   -2.60003   -0.0512762  0.545316   -0.333736  
H -0.973823  2.99122   -1.80818   -0.329789  -0.0268155  -0.241654  
H  1.68648  -2.52701   -0.0472023 -0.0116075 -0.00655947 -0.0685217 
H  3.91357  -2.99123    0.653272   0.230819  -0.308037    0.357974  
36
Energy=-232.361722255 Properties=species:S:1:pos:R:3:forces:R:3
C  2.71218     5.15606  -2.30528   -0.0267074 -0.34041    0.516982 
N  2.18562     4.69969  -1.02403   -0.0849738  0.942225  -0.406859 
C  2.33245     5.58607   0.111475   0.374733  -0.322569   0.846406 
C  2.04047     3.35362  -0.834265  -0.333065  -1.71126    0.14049  
C  0.94843     2.65998  -1.42861    1.53341   -0.149175   0.599301 
C  0.831217    1.29292  -1.30168   -0.390465  -0.579699   0.649491 
C  1.67701     0.554093 -0.462528   0.152924   0.51224    1.18647  
C  1.52915    -0.773907  0.143618  -1.29665   -0.906306  -1.5132   
C  0.374685   -1.44073   0.277844  -2.83438    0.354903  -1.10154  
C -0.109065   -2.7907    0.61529    2.62413   -1.01412    0.280615 
C -0.909356   -3.71565  -0.111944   0.684704   1.42982    1.0289   
C -0.944614   -5.02448   0.277424   0.384866  -0.835034   0.392472 
C -0.152624   -5.52049   1.33321   -0.854687   0.412201  -0.552534 
N -0.245676   -6.89273   1.77227    0.521753   0.757072   0.674383 
O -0.510787   -7.75544   0.975873  -0.2586    -0.221588  -0.367001 
O -0.0166541  -7.07147   2.96055   -0.10484   -0.129818  -0.433111 
C  0.642605   -4.62092   2.02692   -0.135819  -0.509057   0.210551 
C  0.665673   -3.30565   1.67258    0.059049   0.389748  -0.186292 
C  2.74261     1.25844   0.109251   0.28719   -0.311291   0.154488 
C  2.94597     2.60129  -0.0569008 -0.475753   0.159381  -0.88885  
H  2.76747     6.22067  -2.275     -0.449933   0.853779  -0.208981 
H  2.13253     4.81341  -3.18105    0.236363   0.0523728  0.616351 
H  3.75429     4.85791  -2.37601    0.359198  -0.508934  -0.437294 
H  1.38881     6.09622   0.199708  -0.596867   0.396919   0.381814 
H  2.54284     5.08826   1.11859   -0.173767   0.286455  -1.49498  
H  3.08011     6.3649   -0.0455973  0.258202  -0.232593  -0.0259701
H  0.212689    3.1896   -1.97238   -0.341427   0.477256  -0.53307  
H  0.00241394  0.788404 -1.77445   -0.0919126 -0.0424138 -0.0460368
H  2.40716    -1.35676   0.222913   1.02222   -0.200561   0.452556 
H -0.569076   -0.954764  0.0539419  0.0765707  1.13487   -0.398077 
H -1.52424    -3.40214  -0.919865  -0.206187   0.300371  -0.488443 
H -1.55115    -5.70431  -0.287754  -0.185929  -0.30766   -0.0333597
H  1.25675    -4.99551   2.80931    0.358475  -0.180112   0.533335 
H  1.33453    -2.59228   2.15116   -0.165563  -0.399234   0.120497 
H  3.44275     0.709769  0.726267   0.0196961 -0.0261273  0.0283345
H  3.86641     3.01325   0.301268   0.0540467  0.468348   0.302148 
36
Energy=-232.874948285 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68185   1.21378   -0.771785   -0.325367   -0.507452  -0.0480053
N  6.11437   0.0580861 -0.0863235   1.32973     0.696768   0.114468 
C  6.96665  -1.10134    0.0738181  -0.343345   -0.813289  -0.582383 
C  4.75326  -0.0692983 -0.0750239  -1.74259    -0.126092   0.150719 
C  3.96651   0.726693   0.804949   -0.00172507 -1.00753   -1.20853  
C  2.59067   0.656678   0.775505   -0.449029   -0.349077   0.236803 
C  1.91641  -0.300733   0.00469885  0.909487    0.256438  -1.12104  
C  0.496963 -0.471494  -0.144973   -0.63211     1.02356    1.0404   
C -0.427197  0.460813   0.123715    0.995475    0.0550183  0.967376 
C -1.84401   0.260073   0.304663   -1.77501    -0.180568  -0.413259 
C -2.54926  -0.372839   1.36622     1.02007     0.505067  -1.5456   
C -3.91054  -0.468145   1.30527    -1.09655     0.527643  -0.153823 
C -4.66259   0.109014   0.261582    0.694153   -0.663512   0.650882 
N -6.0955   -0.0481798  0.180429    0.402286    0.0572289 -0.966221 
O -6.76409   0.0486429  1.17662    -0.0562936  -0.105454   0.415373 
O -6.52712  -0.255884  -0.94517     0.0249282   0.123238   0.491391 
C -3.97415   0.743774  -0.761145   -0.623302   -0.0493642  0.14129  
C -2.61423   0.820236  -0.732757    0.91609     0.251943   0.372362 
C  2.71178  -1.07009   -0.85204    -0.326946   -0.496058   0.0121126
C  4.07532  -0.976199  -0.916534    0.13144     0.80467    0.50174  
H  7.71722   1.26508   -0.521351    0.729738    0.396454   0.592467 
H  6.17283   2.16965   -0.553644    0.119271   -0.704166  -0.0330617
H  6.69702   1.00484   -1.83762    -0.386178    0.327657  -0.621141 
H  6.97831  -1.3101     1.12965     0.00552684 -0.426825   0.612102 
H  6.6301   -2.05666   -0.455761    0.236439    1.22818    0.374454 
H  8.00339  -0.905792  -0.203996   -0.245944    0.130271  -0.254326 
H  4.43228   1.37918    1.49402     0.47626     0.545864   0.319311 
H  2.01631   1.2816     1.44226    -0.0371309   0.0817273  0.0523935
H  0.123986 -1.41341   -0.445947   -0.0308532  -0.989921  -0.114161 
H -0.13493   1.49328    0.283596    0.196566   -0.0120095  0.125341 
H -2.03771  -0.822402   2.18189     0.428304   -0.163704   0.366597 
H -4.42122  -0.945349   2.11826    -0.295378   -0.176578   0.141593 
H -4.53921   1.19828   -1.53816    -0.281972    0.226799  -0.559128 
H -2.05317   1.37502   -1.4829     -0.35714    -0.204971  -0.0347525
H  2.21964  -1.78783   -1.49593    -0.0434218   0.0355911 -0.0646178
H  4.57364  -1.50235   -1.70396     0.434514   -0.297536   0.0408814
36
Energy=-229.550315048 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69046  -1.56999     0.245828  -0.609922   0.0252615  0.312188 
N  5.60411  -1.82582     1.18442    1.38503   -0.168047   0.862411 
C  5.58111  -3.1062      1.85938    0.582747  -0.303098   0.0815443
C  4.45797  -1.09021     1.06515   -1.38219    1.22137    0.0676942
C  4.41863   0.255155    1.52925   -0.920159  -1.39243   -0.838797 
C  3.29148   1.02751     1.35119   -1.71847    0.761582   0.101922 
C  2.09593   0.486348    0.858019  -1.816     -3.29701   -3.61484  
C  0.599279  0.593218    0.196734   0.384661   4.43562    2.17717  
C -0.328466  0.245625   -0.705447   0.853408  -2.75112   -0.990928 
C -1.65443   0.681343   -1.1772    -0.429891   1.94684    2.33288  
C -2.90434   0.00416415 -1.24047    1.84361    0.704146  -0.207032 
C -4.05161   0.726236   -1.40868   -0.744184   0.977758   0.0272335
C -4.05909   2.13571    -1.4446     0.684487  -0.694025  -0.743576 
N -5.24866   2.91474    -1.69751   -0.761601  -0.951732   1.083    
O -5.3475    3.56841    -2.70337    0.363204   0.157426  -0.0717489
O -6.11508   2.79502    -0.842295   0.141489   0.194148  -0.401087 
C -2.84157   2.79419    -1.36148   -0.548028   0.16714   -0.298834 
C -1.68418   2.08848    -1.22564    0.5159    -0.351197   0.197499 
C  2.16076  -0.837226    0.408037   1.13914   -1.5127     0.381998 
C  3.28271  -1.61628     0.488766   0.950102   0.284193   0.290586 
H  7.34326  -2.4132      0.259995   0.782255  -0.415888   0.362447 
H  7.24427  -0.635771    0.448088  -0.334239  -0.393168  -0.0545907
H  6.2911   -1.5855     -0.764208  -0.143085   0.518423  -0.388259 
H  5.71888  -3.85468     1.09826    0.206746  -0.88423   -0.267259 
H  6.40998  -3.25385     2.63238   -0.885776   0.565549  -0.857356 
H  4.62697  -3.33605     2.33585    0.0763964  0.485508   0.0287779
H  5.25588   0.674904    2.01948    0.664231   0.257659   0.174298 
H  3.29205   2.04947     1.69844    0.0865134  0.206881  -0.0231421
H  0.327444  1.37232     0.857039  -1.66168    1.57076    0.41252  
H -0.197163 -0.643478   -1.31309    1.00611   -0.554132  -0.216391 
H -2.96279  -1.05649    -1.21418    0.0907423 -0.579414   0.145343 
H -4.98218   0.195327   -1.44938   -0.331035  -0.0517257 -0.0918316
H -2.84587   3.85701    -1.36679    0.108611   0.661504  -0.0673553
H -0.723265  2.58045    -1.08458   -0.377754   0.114936  -0.140151 
H  1.26789  -1.27305    -0.0218358  0.566549  -0.427536   0.0481204
H  3.26959  -2.56118    -0.0134213  0.232089  -0.529251   0.185542 
36
Energy=-229.64683629 Properties=species:S:1:pos:R:3:forces:R:3
C -3.80146    0.126686  -3.08676   -0.00150809  0.10673    0.677178 
N -3.3659    -0.288709  -1.75791   -0.786818   -0.688869  -0.178456 
C -4.26941   -0.10709   -0.641342  -0.45056    -0.265747  -0.122586 
C -2.01981   -0.375947  -1.53564    1.91005    -0.368708   0.29189  
C -1.28374   -1.49203   -2.02503    0.0338067   1.82673    0.621947 
C  0.0836455 -1.55606   -1.86739    1.70706    -0.267643   0.929582 
C  0.781992  -0.620653  -1.09103   -0.359885    2.91588    3.82581  
C  2.04334   -0.09602   -0.182864   2.00788    -3.92306   -2.28919  
C  2.52121    0.165588   1.04134   -2.53015    -0.657952   1.96852  
C  3.81316    0.294614   1.73655    1.7845     -0.436046  -2.40723  
C  4.37351   -0.438173   2.82      -1.14491     1.20195   -1.25615  
C  5.71367   -0.349383   3.06898    1.16341     0.354688  -0.239262 
C  6.58907    0.383862   2.24195   -1.07971    -0.427199   0.328019 
N  7.99859    0.512108   2.52851   -0.0232173   0.632309   0.841782 
O  8.80746   -0.151494   1.9334    -0.0829046  -0.124945  -0.186492 
O  8.25826    1.34362    3.38732   -0.0199694  -0.481093  -0.409248 
C  6.04341    1.08012    1.17409    0.760542   -0.0554459  0.305172 
C  4.7041     1.02866    0.92991   -0.664751   -0.162134  -0.026433 
C  0.0364041  0.466868  -0.622063  -1.56564     0.588715  -0.199151 
C -1.30861    0.614169  -0.825659  -0.433052   -0.37858   -0.977892 
H -4.72106   -0.369809  -3.29932   -0.618305   -0.799568  -0.496964 
H -3.06297   -0.0444074 -3.89034   -0.289429    0.0323685  0.759204 
H -4.09369    1.17134   -3.03027    0.32782     0.657655  -0.317008 
H -5.06869    0.51472   -1.00605   -0.640684    0.237788   0.0157866
H -4.74346   -1.06832   -0.244236   0.789052    0.846437  -0.614803 
H -3.8331     0.430363   0.201869   0.287556   -0.215603  -0.0381784
H -1.78158   -2.28666   -2.51311   -0.392338   -0.397359  -0.510077 
H  0.620774  -2.4056    -2.26078    0.0396148  -0.182627  -0.0500676
H  2.76309   -0.366944  -0.90775    2.02443     0.317844  -0.596445 
H  1.84386    0.29465    1.87891   -1.2129     -0.190337  -0.0751181
H  3.76504   -1.01207    3.47538   -0.43301    -0.374564   0.199531 
H  6.11459   -0.913424   3.88789    0.194526   -0.0802101  0.251429 
H  6.70334    1.61632    0.536427   0.329071    0.408507  -0.441147 
H  4.25937    1.50473    0.0576261  0.393626    0.0631016  0.220705 
H  0.553009   1.23276   -0.0577183 -0.492199    0.200965  -0.0909809
H -1.75384    1.54824   -0.552735  -0.531011    0.0860241  0.286323 
36
Energy=-231.143626763 Properties=species:S:1:pos:R:3:forces:R:3
C  2.2571     -3.0207      4.93964   0.362972  -0.373535  -0.564207  
N  2.06124    -3.26772     3.51515  -0.744852  -0.929359   0.736112  
C  2.70423    -4.4231      2.9262    0.286656  -0.461166   0.610466  
C  1.70507    -2.20064     2.73833  -0.714718   1.38473   -1.17685   
C  0.361407   -1.72999     2.74013   1.82336    0.375506  -0.235045  
C  0.00680878 -0.61313     2.01516  -0.361025   0.789655  -1.47461   
C  0.900055    0.00709488  1.13037   1.8925    -1.15746   -2.77417   
C  1.07167     0.842722   -0.208806 -3.66311    0.582695   1.38389   
C  0.841316    0.699793   -1.52104   1.29014   -2.05926    0.622214  
C  0.814339    1.67477    -2.60341  -0.44873    1.5265    -0.272059  
C  1.64398     1.93872    -3.72896  -0.951292  -0.422643   1.70491   
C  1.30893     2.94585    -4.58881  -0.692855   0.706142  -0.545818  
C  0.121223    3.69313    -4.45135   1.17943   -0.214048   0.399427  
N -0.188375    4.80917    -5.31352  -0.943286  -0.801428  -0.19052   
O  0.702436    5.5117     -5.71564   0.355362   0.0981169 -0.0193836 
O -1.37047     4.92706    -5.60535   0.4683     0.19088    0.206343  
C -0.696389    3.41966    -3.36527  -0.188248   0.263509  -0.694316  
C -0.36137     2.44006    -2.47974   0.25659   -0.696936   0.328553  
C  2.21435    -0.473385    1.14767   0.450888  -0.280613   0.389305  
C  2.63119    -1.5274      1.91416  -0.53633   -0.0618215  0.968012  
H  1.62366    -3.68617     5.48117  -0.91434   -0.309922   0.681381  
H  2.09855    -1.97474     5.25777   0.0802646 -0.606901  -0.495542  
H  3.25405    -3.36796     5.19535   0.567984   0.403993   0.151413  
H  3.76424    -4.24033     2.96472   1.00184   -0.326822   0.00157249
H  2.51121    -5.40828     3.47259  -0.112772   1.38599   -0.461111  
H  2.46339    -4.56624     1.87181  -0.412551   0.219436   0.232124  
H -0.380414   -2.23666     3.29734  -0.387962  -0.296974   0.592919  
H -1.01523    -0.267424    2.04505  -0.175959  -0.0115945 -0.0106704 
H  0.99311     1.82779     0.165848  0.71869    1.50567   -0.0556956 
H  0.744141   -0.289      -1.95673   0.0304466 -0.43358    0.237872  
H  2.54936     1.40575    -3.88817   0.432973  -0.402348   0.01773   
H  1.94638     3.12405    -5.43223   0.148588   0.223599  -0.24278   
H -1.60281     3.96657    -3.27078  -0.544202   0.360089   0.148689  
H -1.01963     2.15474    -1.66084   0.0644862  0.413418  -0.19085   
H  2.9424      0.0124918   0.510633  0.129383  -0.0509205  0.035122  
H  3.68239    -1.72164     1.96368   0.251387  -0.532602  -0.0444256 
36
Energy=-231.54353032 Properties=species:S:1:pos:R:3:forces:R:3
C  0.422918  0.889614   5.44568   0.739003   -0.357762   0.267003 
N  1.37279  -0.0774121  4.90608  -0.0523118  -0.0130164  1.4744   
C  2.5615   -0.371491   5.67862   0.119403   -0.386765   0.154988 
C  1.38238  -0.262564   3.5516   -0.172912   -0.531658  -2.00655  
C  0.389623 -1.07369    2.93237   1.48454     0.942024  -0.0920647
C  0.348291 -1.21068    1.56188   0.366019   -0.291998  -1.18055  
C  1.35964  -0.697529   0.737719 -0.101679    2.88507   -0.160784 
C  1.51596  -0.35126   -0.733459 -1.6472     -1.67824   -0.723235 
C  0.882686  0.41861   -1.62885  -0.483878    1.94035    1.39093  
C  0.78331   0.556619  -3.08702   2.09892    -1.78309   -1.08438  
C  1.49055   1.43851   -3.95126  -1.24034    -0.943355   1.14882  
C  1.51001   1.19033   -5.29437  -0.133176   -0.641871  -1.06893  
C  0.918346  0.0419981 -5.85938   0.272518    0.874097   0.867257 
N  0.903325 -0.190895  -7.28434  -0.874113    0.264362  -0.202716 
O  1.88478  -0.610564  -7.84059   0.254322    0.0309019  0.0594707
O -0.165885  0.0568236 -7.82455   0.591275   -0.188607   0.219499 
C  0.247706 -0.827041  -5.01212  -0.0134453   0.187335  -0.807502 
C  0.190918 -0.578254  -3.67387   0.145653    0.295857   1.06005  
C  2.32312   0.0964368  1.37007   0.489195   -0.200956   0.061419 
C  2.3554    0.328114   2.71821  -0.813825   -0.407776   0.430512 
H -0.537982  0.431394   5.50942  -1.02805    -0.203971  -0.395124 
H  0.370954  1.84592    4.89509   0.143647   -0.38788    0.15713  
H  0.691116  1.04366    6.48695   0.134766    0.483805   0.0373485
H  2.41502   0.107319   6.6314    0.131609   -0.0297386  0.555736 
H  2.74554  -1.48091    5.88279  -0.482398    1.1765    -0.562108 
H  3.47745   0.0549968  5.26708   0.123846   -0.112857  -0.26432  
H -0.326022 -1.58295    3.52058  -0.535273   -0.171576   0.510326 
H -0.423523 -1.81906    1.11562  -0.174656    0.0251663 -0.0539404
H  2.17519  -1.0734    -1.1345    0.821348   -0.800914  -0.771614 
H  0.314426  1.2839    -1.30431  -0.518993   -0.0751285  1.04859  
H  1.96021   2.31782   -3.58336   0.312575    0.359381   0.351557 
H  2.05258   1.86581   -5.92589   0.0922506   0.167058  -0.293926 
H -0.180916 -1.70435   -5.43194  -0.349864   -0.548728  -0.151448 
H -0.264742 -1.27961   -2.97689  -0.00747522  0.0467921 -0.382838 
H  3.09327   0.547244   0.757207 -0.017813    0.102338  -0.0145008
H  3.04361   1.06319    3.08045   0.326506   -0.0251436  0.421496 
36
Energy=-231.234202061 Properties=species:S:1:pos:R:3:forces:R:3
C  5.97343   2.8247     1.02809    0.269256  -0.581709   0.02034   
N  5.76948   1.85138   -0.0381375  1.74146    1.52717   -0.117633  
C  6.49687   2.12262   -1.26022   -0.705331   0.11991   -0.898813  
C  4.62125   1.1096    -0.0563962 -1.46888   -1.1272     0.0617983 
C  4.48417  -0.0196166  0.799758  -0.56917    1.07102   -1.35496   
C  3.3056   -0.732405   0.839868  -1.23996   -0.862278  -0.418831  
C  2.2605   -0.482399  -0.0605065 -2.08298    3.29979   -0.219347  
C  0.716141 -0.6632    -0.251974   1.44702   -2.55063    1.85718   
C -0.474099 -0.192547   0.144607   2.12609    0.67275    0.697103  
C -1.71045  -0.926064   0.195018  -1.58705   -0.77044   -0.663984  
C -1.99199  -2.13011    0.899187   0.576832   1.42227   -1.26314   
C -3.23449  -2.68946    0.803118  -1.35062    0.0648675 -0.0613003 
C -4.28601  -2.07704    0.0909258  1.2021    -0.148184   0.452306  
N -5.58513  -2.69272   -0.0444451  0.113418  -0.610139  -0.857611  
O -6.44104  -2.49634    0.77875    0.06563    0.108716   0.199634  
O -5.71082  -3.38303   -1.04648   -0.0361244  0.342027   0.553678  
C -4.0148   -0.892558  -0.57714   -0.654042  -0.405029   0.243483  
C -2.77219  -0.337132  -0.518515   1.0312     0.437478   0.492469  
C  2.41909   0.632942  -0.890807   0.60564    0.247931  -0.574856  
C  3.5386    1.41951   -0.906117   0.676092  -0.223318   0.634796  
H  5.03548   3.1184     1.44203   -0.895296   0.636818   0.0811448 
H  6.55687   3.70464    0.703021  -0.358063  -0.585137   0.158003  
H  6.45596   2.30989    1.85395    0.643415   0.087151   0.24918   
H  6.93775   1.18531   -1.55277    0.221853  -0.515056  -0.478888  
H  5.87987   2.49697   -2.14653    0.471277  -0.261822   1.04187   
H  7.3297    2.81128   -1.11067   -0.331506   0.0434235  0.195258  
H  5.2894   -0.324939   1.41285    0.562646  -0.0229457  0.497278  
H  3.22151  -1.57546    1.50857   -0.0369509 -0.023791   0.200292  
H  0.700797 -1.60732   -0.726645  -0.715163  -1.42134   -0.485425  
H -0.571335  0.830051   0.493628   0.183596   0.026864   0.30747   
H -1.24154  -2.63558    1.45635    0.49779   -0.111768   0.270396  
H -3.42528  -3.59437    1.34554   -0.153378  -0.303219   0.0763501 
H -4.81079  -0.417522  -1.0971    -0.397976   0.351099  -0.420774  
H -2.55111   0.62783   -0.971586  -0.281218  -0.298488  -0.138577  
H  1.61146   0.883245  -1.56684    0.041204   0.141795  -0.00935005
H  3.5007    2.32808   -1.47026    0.38718    0.221419  -0.326545  
36
Energy=-233.170971281 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79733  -0.281837  -1.01369    -0.198597   0.601919   0.19137  
N  5.91235   0.875023  -1.09381     0.401155  -0.235797  -0.340867 
C  6.51416   2.19129   -1.04988    -0.319594   0.585209   0.496758 
C  4.61085   0.701491  -0.713096   -1.65833   -0.265778   0.374989 
C  3.69052   0.0511763 -1.58317     0.18982    0.43727    1.46151  
C  2.39477  -0.190983  -1.18184    -0.394939   0.331502  -0.109007 
C  1.88478   0.324778   0.0178725   0.869484   0.116102   0.304292 
C  0.546685  0.208527   0.513711   -0.60879   -0.955381  -0.650225 
C -0.376269 -0.609624  -0.00997507  0.0987934 -1.44633   -0.281462 
C -1.73516  -0.871804   0.396567   -0.878708   1.29627    0.932781 
C -2.19446  -0.662323   1.72698     0.0620106 -0.433569  -1.39223  
C -3.53114  -0.743128   1.99655    -0.985204   0.21047   -0.0700189
C -4.49435  -0.950374   0.987968    0.691925  -0.172208   0.81574  
N -5.89767  -1.09294    1.29591     0.406914  -0.377474  -1.00033  
O -6.37202  -0.473107   2.2122     -0.0313756  0.176401   0.482365 
O -6.51449  -1.84651    0.555581    0.0389557  0.290348   0.319191 
C -4.04557  -1.1332    -0.311272   -0.368757  -0.0500668  0.230333 
C -2.71347  -1.08768   -0.593158    1.29799    0.0487017 -0.184507 
C  2.80918   0.959078   0.855542   -0.380138   0.378359   0.310396 
C  4.12555   1.14852    0.533846    0.017368  -0.609236  -0.694862 
H  7.58206  -0.141845  -1.72218     0.477679  -0.154468  -0.975083 
H  6.29759  -1.2558    -1.1621      0.0641023  0.79275    0.101684 
H  7.31691  -0.241963  -0.0606138  -0.0390944 -0.434933   0.636411 
H  6.7386    2.43595   -2.07373     0.146298   0.448801  -0.623889 
H  5.85938   3.03236   -0.637275    0.57175   -1.45148   -0.394263 
H  7.4682    2.21258   -0.521102   -0.0481308 -0.108746   0.340501 
H  3.99285  -0.250437  -2.55019     0.421527  -0.317055  -0.594618 
H  1.72057  -0.699282  -1.8542      0.0057925 -0.0217986 -0.0893443
H  0.239226  0.76652    1.35693     0.063854   0.782972   0.627756 
H -0.100986 -1.33165   -0.771468    0.261902   0.388067  -0.426321 
H -1.51667  -0.497438   2.52856     0.453812   0.106872   0.294522 
H -3.85477  -0.577603   3.00519    -0.285892  -0.0542212  0.2814   
H -4.7703   -1.26831   -1.07687    -0.371916  -0.140475  -0.509391 
H -2.33837  -1.15455   -1.61302    -0.321959  -0.112583   0.143105 
H  2.46004   1.32905    1.81114    -0.0218942 -0.042158   0.0515188
H  4.77766   1.51269    1.30023     0.372187   0.391737  -0.0601977
36
Energy=-232.401264281 Properties=species:S:1:pos:R:3:forces:R:3
C  6.97625   -0.985841  -0.401202    0.075147    0.793601    0.50551  
N  6.0728    -0.186838   0.419175    2.04325     0.101922    0.0106241
C  6.58656    0.207261   1.71381    -0.132526   -0.943948    0.553169 
C  4.72924   -0.29217    0.189561   -1.89068    -0.129208   -0.316643 
C  4.13159    0.404817  -0.898539   -0.0186087  -1.33025     1.10537  
C  2.79173    0.250877  -1.18099    -1.04684     0.363586    0.354428 
C  1.93462   -0.460325  -0.329547   -0.0586254   0.391445    1.50407  
C  0.465235  -0.43799   -0.0650642  -0.0780385   0.919814   -2.57189  
C -0.378433   0.592461  -0.212902    1.35117     0.829618    1.17816  
C -1.82599    0.644797  -0.0918052  -1.5399     -0.611947   -0.365333 
C -2.71056    1.09439    0.928126    1.38839    -0.776459   -1.30476  
C -4.05976    1.01237    0.731116   -1.14603     0.18011    -0.745649 
C -4.62052    0.568818  -0.484114    0.811616   -0.631841    0.597822 
N -6.04075    0.403859  -0.688471   -0.156149    1.35688     0.856631 
O -6.49572   -0.670615  -0.983946    0.258356   -0.17398    -0.26394  
O -6.69368    1.41805   -0.484762    0.00591783 -0.44937    -0.124541 
C -3.75581    0.151066  -1.48442    -0.647395    0.104287    0.0798689
C -2.40768    0.1959    -1.29321     0.871872    0.305599    0.233597 
C  2.54625   -1.13674    0.73201    -0.253465   -0.276221    0.103439 
C  3.88646   -1.07968    1.00182     0.467477    0.19979    -0.960628 
H  6.60917   -1.03135   -1.40147    -0.620685   -0.369209   -0.622036 
H  7.1717    -1.99783   -0.00364308 -0.0785102   0.331713   -0.0526165
H  7.89395   -0.413529  -0.502157    0.489971   -0.165671    0.319468 
H  5.76641    0.659318   2.24438    -0.360137    0.133247    0.36625  
H  6.98978   -0.636644   2.37078    -0.368164    0.682975   -0.862781 
H  7.3557     0.977417   1.63953     0.190342   -0.183742   -0.310874 
H  4.71165    1.0519    -1.50046     0.575367    0.274352   -0.475786 
H  2.36565    0.778455  -2.02069    -0.0399707   0.0907269  -0.0889343
H  0.02515   -1.39844   -0.0926498  -0.306307   -0.973616    0.690271 
H  0.0030186  1.59793   -0.35607     0.413697    0.0803873   0.053011 
H -2.34716    1.44338    1.86368     0.33851     0.176558    0.433032 
H -4.70712    1.36083    1.51149    -0.312282   -0.0067966   0.18236  
H -4.17478   -0.163615  -2.40912    -0.165083   -0.299013   -0.580519 
H -1.70523   -0.0560157 -2.08593    -0.392552   -0.148864    0.0743185
H  1.92058   -1.73386    1.38312    -0.0318805   0.00108707  0.0321121
H  4.27329   -1.74578    1.7447      0.36276     0.152437    0.413427 
36
Energy=-234.069826358 Properties=species:S:1:pos:R:3:forces:R:3
C  2.37206     2.24678    5.14706  -0.166847   -0.143045  -0.101438 
N  2.98275     1.16379    4.41671   0.233282   -0.417055   0.270275 
C  3.95249     0.335995   5.11833   0.243764    0.554802  -0.319163 
C  2.53025     0.78763    3.18978   0.0994819  -0.107891  -0.271088 
C  1.93497     1.70462    2.29973  -0.0667571  -0.584007   0.0452865
C  1.49538     1.30119    1.05997   0.0395511  -0.226212   0.100493 
C  1.66351    -0.0281285  0.614994  0.0224307   0.577382   0.397161 
C  1.2124     -0.514324  -0.649532 -0.261757    0.392448  -0.219928 
C  0.444141    0.160354  -1.53516  -0.00952051 -0.329524  -0.020559 
C -0.00497794 -0.346513  -2.80689   0.10685     0.159863   0.149914 
C  0.369773   -1.5988    -3.2999    0.0194109  -0.614687  -0.334808 
C -0.122716   -2.08032   -4.49225  -0.217393   -0.0596421 -0.27993  
C -0.976313   -1.27673   -5.25489  -0.0637051  -0.473221   0.0875817
N -1.52634    -1.80186   -6.47476   0.562227   -0.118176  -0.0649564
O -1.17434    -2.90475   -6.86477   0.0440044   0.162583   0.447785 
O -2.2886     -1.09709   -7.0943   -0.488203    0.433346  -0.174324 
C -1.32739    -0.0078824 -4.80011  -0.124446    0.319827  -0.291627 
C -0.849488    0.452626  -3.59564   0.150159   -0.465646  -0.217568 
C  2.31934    -0.904347   1.49078  -0.0466658   0.172392  -0.343161 
C  2.72776    -0.531273   2.73645  -0.078925    0.389767   0.174929 
H  2.43362     2.06272    6.21275   0.21336    -0.0536382  0.201258 
H  1.31218     2.30092    4.91262  -0.175315    0.0270298 -0.164498 
H  2.81704     3.21376    4.92206   0.208044    0.133925  -0.0233542
H  3.50731    -0.381762   5.8086   -0.140526    0.0666046  0.10561  
H  4.56969    -0.224308   4.39866  -0.18659     0.353603   0.260567 
H  4.60856     1.03023    5.6588   -0.0660721  -0.299348   0.0880477
H  1.81502     2.72679    2.5905   -0.0342908   0.286443   0.118335 
H  1.03268     2.04674    0.431136  0.0132466  -0.110095  -0.103934 
H  1.51344    -1.5218    -0.86683   0.0975277  -0.220858  -0.131946 
H  0.0581859   1.13649   -1.29623   0.119678    0.179789   0.107001 
H  1.04311    -2.24797   -2.7619   -0.0121035   0.136637   0.162342 
H  0.0964927  -3.08007   -4.87421   0.0801527   0.393153   0.231222 
H -1.9544      0.631795  -5.41539   0.0445915  -0.233141   0.0833566
H -1.11223     1.434     -3.26047  -0.118232    0.273484   0.130051 
H  2.53402    -1.89788    1.16062  -0.0726772  -0.468825  -0.125296 
H  3.17131    -1.26675    3.38144   0.0322643  -0.0880717  0.0263599
36
Energy=-233.475763493 Properties=species:S:1:pos:R:3:forces:R:3
C  6.00841  -1.46109   -2.84725  -0.525835   -0.365837   -0.164505 
N  5.61296  -1.48218   -1.46037   1.20069    -0.0631357  -0.379477 
C  6.64217  -1.85455   -0.50058  -0.653897    0.461065    0.508425 
C  4.41901  -0.976312  -1.04781  -0.239479   -0.00528748  0.360303 
C  3.27169  -1.0073    -1.86641   0.365535    0.367205    0.490514 
C  2.07313  -0.498856  -1.42151  -0.307262    0.158807    0.60105  
C  1.93428   0.0287969 -0.119332  0.845667   -0.761827   -0.0511937
C  0.755281  0.518078   0.541625 -1.94959     0.173002   -1.15262  
C -0.499231  0.0870862  0.276677  0.649045   -0.352428   -0.489862 
C -1.78945   0.585516   0.706628 -0.00273785  1.14271     0.851474 
C -2.68664  -0.127074   1.506    -0.0872113  -0.270347    0.0565765
C -3.80533   0.470632   2.04208  -0.429159    0.484729    0.158191 
C -4.0799    1.80764    1.73706   0.25376    -0.181142    0.327513 
N -5.22046   2.44838    2.33288  -0.389529   -0.395491    0.28923  
O -5.64855   2.02804    3.39704   0.46924    -0.127201   -0.326911 
O -5.74315   3.35288    1.72439   0.095423    0.463015   -0.336523 
C -3.21948   2.52233    0.907027 -0.484972    0.303176   -0.270456 
C -2.09175   1.92235    0.397673 -0.281516   -0.363326    0.351753 
C  3.07147  -0.0138935  0.69911  -0.199714    0.0824464  -0.314466 
C  4.27569  -0.479569   0.262422  0.224977   -0.224764   -0.479609 
H  5.45826  -0.700747  -3.38815  -0.00761701  0.350203   -0.0458303
H  5.73531  -2.4097    -3.30201   0.0975376  -0.393386   -0.30416  
H  7.07522  -1.30968   -2.99775  -0.0190591   0.110113    0.280751 
H  7.56164  -2.24769   -0.936297 -0.44642     0.030789   -0.245404 
H  6.90455  -0.973699   0.106088  0.237406   -0.222215   -0.0538018
H  6.18466  -2.59906    0.163412  0.355746   -0.00698347  0.0353205
H  3.33076  -1.42413   -2.84953   0.0300593  -0.0870556  -0.297028 
H  1.2356   -0.536281  -2.1016   -0.156787    0.099682    0.110466 
H  0.900575  1.37392    1.17351  -0.0102313   0.00371442  0.478729 
H -0.669318 -0.711834  -0.424534  0.480638   -0.561521   -0.137741 
H -2.53333  -1.16629    1.7525    0.313051   -0.0424015  -0.0918561
H -4.49102  -0.0375758  2.72399   0.328311    0.0249009  -0.329119 
H -3.45863   3.547      0.635459 -0.00397299 -0.159536    0.180274 
H -1.44382   2.47387   -0.250777  0.270733    0.15037    -0.101158 
H  2.98692   0.305062   1.71564  -0.0512704   0.274541    0.376935 
H  5.12317  -0.430189   0.920455  0.0284388  -0.0965847   0.114219 
36
Energy=-233.749125954 Properties=species:S:1:pos:R:3:forces:R:3
C  6.12067   1.49643    2.55465    0.316887    -0.371181  -0.397972  
N  5.25656   0.353153   2.71819    0.836217     0.343922   0.308772  
C  5.56222  -0.548667   3.81938   -0.991627     0.0182481 -0.114328  
C  4.09368   0.24023    2.02063   -0.220928    -0.273327  -0.00782967
C  3.94609   0.772101   0.723427  -0.537983    -0.179209   0.421276  
C  2.76299   0.634906   0.0346136 -0.109383    -0.16329    0.157884  
C  1.67257  -0.0789451  0.57753    0.682488    -0.12121   -0.0243041 
C  0.417429 -0.298549  -0.0696167 -0.184856     0.483669  -0.872542  
C  0.12478   0.0692161 -1.33802   -0.0683764    1.26256   -0.595242  
C -1.1523    0.0694646 -2.02733   -0.13795     -1.21811    1.10901   
C -1.53261   0.795023  -3.15898    0.286524     0.149242  -0.319477  
C -2.73738   0.570921  -3.78699   -0.475385    -0.19029   -0.0294168 
C -3.62532  -0.366841  -3.25016   -0.0650992   -0.0378541 -0.0466322 
N -4.87684  -0.616117  -3.91272    0.215034    -0.686613   0.00548355
O -5.51852  -1.61526   -3.6258     0.329792     0.260324   0.35146   
O -5.20619   0.148273  -4.78954   -0.126894     0.557518  -0.335456  
C -3.28164  -1.06954   -2.09771   -0.340758    -0.189171   0.344196  
C -2.06502  -0.855592  -1.49332   -0.778591     0.210495  -0.594892  
C  1.86727  -0.656557   1.8398    -0.0982318    0.111984  -0.317215  
C  3.01887  -0.499228   2.55166    0.423425     0.218043  -0.0824533 
H  5.88867   2.00888    1.62895   -0.108481     0.209431   0.0884143 
H  7.14566   1.14859    2.45634    0.31272     -0.0507133  0.0920421 
H  6.08287   2.20591    3.37858   -0.222401     0.0041558  0.222603  
H  6.58185  -0.488323   4.20221   -0.12186      0.22959   -0.458855  
H  4.8743   -0.342157   4.6542     0.24705     -0.10553    0.0951914 
H  5.35176  -1.56025    3.44936    0.225628     0.0393177  0.270942  
H  4.7594    1.29603    0.267593   0.154596     0.126579  -0.21284   
H  2.70675   1.07908   -0.94769   -0.135829    -0.0513127  0.00312744
H -0.346348 -0.733704   0.546931  -0.109188    -0.157814   0.1724    
H  0.850066  0.588023  -1.9411     0.57363      0.0286023  0.105311  
H -0.894478  1.54549   -3.59924    0.290201    -0.0382807  0.132183  
H -3.03727   1.07192   -4.7103     0.237612    -0.0287113  0.423406  
H -3.99146  -1.76462   -1.65736    0.0748244    0.0820621 -0.226471  
H -1.8148   -1.38882   -0.60028   -0.000310448 -0.221914   0.0681532 
H  1.09377  -1.26869    2.25114   -0.414132    -0.133452   0.206441  
H  3.08263  -0.917918   3.53873    0.041635    -0.117758   0.0576269 
36
Energy=-233.004528618 Properties=species:S:1:pos:R:3:forces:R:3
C  5.27358   1.67743    3.8586    -0.652821  -0.0478309   0.376055 
N  4.40336   2.31645    2.90217    0.564222   0.588275    0.431904 
C  4.54609   3.75374    2.71698    0.923109  -0.46533    -0.512251 
C  3.61379   1.5938     2.06194   -0.491489  -0.0531218  -0.361716 
C  3.07575   0.344495   2.43229    0.306645   0.540294   -0.598358 
C  2.27095  -0.361648   1.56819   -0.631791  -0.00374726 -0.96808  
C  1.91699   0.154434   0.302596   0.313445   1.35965     0.751714 
C  1.03728  -0.296154  -0.763982  -1.75377   -2.26358     0.585267 
C -0.283209 -0.561613  -0.639141   1.1555     0.544708    0.778904 
C -1.19502  -1.25642   -1.52236    0.166932  -0.549124   -1.37223  
C -2.09725  -0.609135  -2.37013   -0.104809   0.186694   -0.0545154
C -2.81062  -1.29908   -3.3247    -0.232464  -0.574554   -0.444033 
C -2.6699   -2.6877    -3.41384    0.28656    0.36888    -0.133028 
N -3.37634  -3.40598   -4.43925   -0.465197   0.295903   -0.419468 
O -3.62989  -2.84015   -5.49183    0.32155    0.140752    0.528628 
O -3.7375   -4.53348   -4.19455    0.179852  -0.445431    0.27036  
C -1.80697  -3.35611   -2.54861   -0.44523   -0.466449    0.0217592
C -1.08061  -2.65361   -1.61583   -0.278978   0.501158   -0.175807 
C  2.40859   1.42813   -0.0150463  0.130137  -0.329152    0.278062 
C  3.23687   2.12514    0.813094   0.21006   -0.237787    0.53659  
H  5.27517   0.604493   3.70974    0.158268  -0.121563   -0.235911 
H  4.87463   1.84138    4.8562     0.0564344  0.107535    0.479856 
H  6.29728   2.04534    3.84011    0.0241611  0.149624   -0.271726 
H  3.77991   4.37441    3.18344   -0.184491  -0.328843    0.0506998
H  5.52574   4.08042    3.09955   -0.310877  -0.140357   -0.0717817
H  4.54302   3.89554    1.62869    0.159784   0.668012    0.520217 
H  3.29913  -0.0669424  3.39384    0.0387453 -0.151304    0.247988 
H  1.90392  -1.31987    1.90357   -0.141647  -0.0842198  -0.172013 
H  1.56858  -0.640091  -1.63132   -0.0378274  0.142675   -0.548952 
H -0.812767 -0.304318   0.262118   0.198547   0.37851     0.534838 
H -2.25986   0.456669  -2.32702    0.255861   0.0869876   0.185412 
H -3.47323  -0.816349  -4.04675    0.237401  -0.0314498   0.393507 
H -1.73322  -4.43951   -2.59002   -0.0114385  0.203909   -0.12948  
H -0.431044 -3.17617   -0.9454     0.289331  -0.0946496   0.137765 
H  2.10086   1.88558   -0.930609  -0.0404527  0.093883   -0.459844 
H  3.62661   3.07073    0.485018  -0.19327    0.0310474  -0.180329 
36
Energy=-232.879554881 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85701   -1.50188   -0.770646    0.129459   0.125531  -0.164184  
N  6.01956   -0.330851  -0.687845    0.923272  -0.0437362  0.362321  
C  6.59203    0.935745  -1.12099    -1.00826   -0.0999018 -0.330146  
C  4.69592   -0.437201  -0.390719   -0.230622   0.237686   0.154833  
C  4.19422   -1.47184    0.424886   -0.377215   0.574514  -0.474799  
C  2.85259   -1.55091    0.719485   -1.14685    0.17113   -0.0916807 
C  1.93809   -0.579463   0.257599   -0.657142   2.259     -1.68987   
C  0.461717  -0.371111   0.148145    0.616367  -2.10939    2.20129   
C -0.402102   0.658756  -0.00331878  0.992017  -0.278067  -0.0510363 
C -1.82233    0.622602   0.238112   -0.0672265 -0.247888  -0.172852  
C -2.5446    -0.572798   0.270648   -0.328243  -0.398355   0.212351  
C -3.88562   -0.595852   0.582492   -0.684624   0.2217     0.0987375 
C -4.55406    0.609397   0.820339    0.292404   0.0864588  0.109263  
N -5.94821    0.5965     1.17161    -0.327173  -0.0980645  0.743897  
O -6.29634    1.09809    2.22972     0.523873   0.18326   -0.444357  
O -6.71352    0.0235844  0.431579   -0.0132585 -0.248945  -0.442436  
C -3.86001    1.81499    0.750433   -0.31767    0.197961   0.0769955 
C -2.51523    1.82399    0.462874   -0.0313638 -0.515289  -0.153774  
C  2.47147    0.476554  -0.494203    1.11204    0.0716615  0.133962  
C  3.79123    0.550523  -0.826542    0.493018  -0.125592   0.0455398 
H  7.89454   -1.21736   -0.644419    0.203838   0.0768967  0.244157  
H  6.78528   -1.94329   -1.76123    -0.110174  -0.251138  -0.335033  
H  6.60195   -2.26754   -0.0409929   0.0407786  0.168226   0.00997258
H  7.66703    1.04167   -0.969297   -0.219363  -0.38938    0.235212  
H  6.38624    1.07389   -2.194       0.183234   0.144354   0.0476305 
H  6.04931    1.71379   -0.56909     0.403066   0.035987  -0.118443  
H  4.86047   -2.21127    0.816198    0.0349665 -0.20641    0.157582  
H  2.52787   -2.37618    1.335      -0.217027  -0.0245914  0.0374305 
H  0.104058  -1.31496    0.514304   -1.25912   -0.413482   0.0186561 
H -0.0483236  1.63631   -0.282822    0.182025   0.233101   0.049363  
H -2.08175   -1.52711    0.0724163   0.240756   0.112774  -0.0148495 
H -4.46473   -1.51681    0.682019    0.360101   0.244327  -0.202629  
H -4.391      2.75258    0.891356    0.0706607 -0.21322    0.0724009 
H -1.9927     2.75515    0.396731    0.174808   0.281314   0.01662   
H  1.82465    1.27169   -0.796837   -0.0726096  0.12888   -0.277067  
H  4.12598    1.35449   -1.45523     0.0912663  0.108684  -0.0650617 
36
Energy=-233.052980486 Properties=species:S:1:pos:R:3:forces:R:3
C  5.89311   -1.83379    3.02574   0.0838664  0.617248   -0.117028  
N  5.45535   -1.71373    1.6567    0.642609   0.0679064  -0.165607  
C  6.30827   -2.26432    0.612895 -0.0337132 -0.816864    0.800371  
C  4.20344   -1.28369    1.3414   -0.442774   0.290375   -0.28312   
C  3.5081    -0.356122   2.1436    0.0261985 -0.699465   -0.55748   
C  2.2471     0.0713193  1.79691  -1.02801    0.00498983 -0.812856  
C  1.62227   -0.363954   0.608014  1.44099   -0.294206   -0.795723  
C  0.366016  -0.104022  -0.103785 -1.03843    2.00612     1.17272   
C  0.0541969  0.958586  -0.880562  0.686087  -0.678645    0.551146  
C -1.2629     1.35263   -1.31353  -0.473422  -0.19295    -0.300083  
C -2.30051    0.430771  -1.47243  -0.337938  -0.186218    0.100454  
C -3.57709    0.832035  -1.79717  -0.695668   0.53018    -0.0267034 
C -3.83115    2.18819   -2.02588   0.401573  -0.171668    0.434158  
N -5.16793    2.6238    -2.32587  -1.01243   -0.218316    0.15794   
O -6.02779    2.52138   -1.46417   0.744846  -0.100374   -0.110125  
O -5.4004     3.02165   -3.44357   0.332669   0.254505   -0.258517  
C -2.7996     3.1174    -1.91394  -0.329029   0.236168   -0.366795  
C -1.53408    2.70817   -1.56439  -0.046264  -0.634348   -0.0648311 
C  2.36121   -1.23265   -0.206971  0.171011   0.208255    0.380883  
C  3.59572   -1.69512    0.139141  0.54822   -0.0424107   0.537695  
H  5.04704   -1.78198    3.70016  -0.231926  -0.233606    0.0201294 
H  6.52151   -0.980343   3.26655   0.412035   0.211888    0.217606  
H  6.46128   -2.73902    3.22925  -0.097465  -0.161167   -0.249298  
H  6.32303   -1.70955   -0.326171 -0.280798   0.149239    0.288917  
H  7.34578   -2.34954    0.972205 -0.401791   0.149283   -0.00763375
H  5.92116   -3.2786     0.451959  0.42557   -0.157852   -0.511376  
H  3.95993    0.0175381  3.03802   0.0892177  0.117238    0.248225  
H  1.75999    0.769091   2.46114  -0.210647   0.0603294  -0.102484  
H -0.418086  -0.725382   0.286011 -0.538784  -0.277679   -0.197192  
H  0.817589   1.64418   -1.20628   0.383907   0.0749226   0.199829  
H -2.15229   -0.628468  -1.33001   0.268389   0.0255689   0.057208  
H -4.42494    0.146372  -1.86385   0.473564   0.076693   -0.0137903 
H -2.98943    4.16412   -2.13586  -0.0281313 -0.194657    0.11115   
H -0.74419    3.42628   -1.49479   0.231714   0.214785    0.0932212 
H  1.95455   -1.52385   -1.15145  -0.244504  -0.222476   -0.329279  
H  4.08444   -2.40552   -0.501292  0.109249  -0.0127972  -0.101733  
36
Energy=-233.559667607 Properties=species:S:1:pos:R:3:forces:R:3
C  1.42791   0.463814    5.67952   0.516175    0.0159667  0.272765  
N  2.38967  -0.0730756   4.74843   0.117417   -0.588545  -0.267471  
C  3.48819  -0.889564    5.24384  -0.541857    0.362799   0.948606  
C  2.16996  -0.00351582  3.40735   0.177215    0.0746608 -0.518281  
C  1.44415   1.05449     2.8232    0.233631   -0.575501  -0.0611031 
C  1.24516   1.10752     1.46284  -0.0292074  -0.453315  -0.142924  
C  1.79534   0.135646    0.599057 -0.97        0.273823   1.20327   
C  1.47585   0.0594962  -0.798486 -0.0384084   0.2804    -0.629459  
C  0.301422  0.221751   -1.44975   0.710071   -0.272737   0.582777  
C  0.142515  0.177352   -2.88136  -0.0699667   0.188502  -0.10233   
C  1.11422  -0.316242   -3.75535   0.302201   -0.205725  -0.334605  
C  0.897935 -0.375005   -5.11398  -0.219833    0.129475  -0.476683  
C -0.30051   0.119579   -5.63851   0.372511   -0.256655   0.0371439 
N -0.53223   0.0126818  -7.0532    0.216467    0.551482  -0.331191  
O  0.379154  0.235004   -7.83572   0.0579938  -0.237635   0.666808  
O -1.65682  -0.250574   -7.41037  -0.57904    -0.139753   0.0575103 
C -1.26387   0.654802   -4.78674  -0.299631    0.145415  -0.330532  
C -1.04747   0.685269   -3.42901   0.405698   -0.290926  -0.278593  
C  2.57007  -0.868018    1.19683   0.027792    0.436381  -0.502341  
C  2.74645  -0.9568      2.54542  -0.247119    0.479819   0.161659  
H  1.73454   1.45839     5.97977  -0.0593685   0.519497   0.109551  
H  1.42436  -0.135599    6.58613  -0.0576959  -0.219774   0.0958532 
H  0.410558  0.500828    5.29573   0.127202   -0.0963916 -0.271055  
H  3.82207  -1.66649     4.55482  -0.21068     0.238183   0.400273  
H  4.35931  -0.265954    5.49887  -0.182025   -0.0227004 -0.0873609 
H  3.10932  -1.33776     6.17125   0.413338   -0.238204  -0.101314  
H  1.03495   1.82448     3.44243  -0.0931835   0.213661   0.203626  
H  0.666451  1.93367     1.07819   0.00767841 -0.0729592 -0.233867  
H  2.37322  -0.123341   -1.35896   0.17745    -0.178274  -0.571888  
H -0.62145   0.316241   -0.903602 -0.0355609   0.308197   0.256863  
H  2.0642   -0.688481   -3.40433  -0.0933614  -0.0386693  0.233444  
H  1.60776  -0.815376   -5.81802  -0.112551    0.221378   0.400113  
H -2.17464   1.07915    -5.20065   0.162081   -0.17325   -0.00330053
H -1.78623   1.11129    -2.7831   -0.226257    0.09164    0.198105  
H  3.06657  -1.57743     0.570386  0.0275785  -0.406975  -0.321299  
H  3.3026   -1.78435     2.94483   0.0132437  -0.06329   -0.262768  
36
Energy=-232.85946449 Properties=species:S:1:pos:R:3:forces:R:3
C  3.4696     0.72662   -5.41083  -0.160389    0.101116   -0.246993 
N  2.36127    1.16512   -4.59907   0.578983    0.355495   -0.620667 
C  1.287      1.8898    -5.26251  -0.324283   -0.564684    0.727969 
C  2.23711    0.752848  -3.30825  -0.233512    0.113618    0.373622 
C  3.35878    0.452464  -2.50885  -0.87419    -0.109429    0.0450698
C  3.20675    0.0479507 -1.20261  -0.611812   -0.468609    1.02346  
C  1.93229   -0.0375273 -0.60111  -2.44054     0.646809   -0.300808 
C  1.28663   -0.513724   0.65588   2.53567     0.0332083   1.09053  
C  0.355067  -0.022353   1.50471   0.511583    0.293169   -1.56966  
C  0.0640085 -0.430495   2.8582    0.222117   -0.751545    0.561964 
C -0.315284  -1.73688    3.17634   0.130177   -0.398927    0.132814 
C -0.45512   -2.14836    4.48295  -0.0992754   0.00440594  0.720493 
C -0.265396  -1.22457    5.51573   0.0786265   0.0470902  -0.0770299
N -0.391428  -1.6521     6.88274   0.658       0.0667775   0.26814  
O  0.229069  -1.06048    7.753    -0.231184    0.234366   -0.543633 
O -1.05756   -2.63661    7.10316  -0.409099   -0.369311   -0.10566  
C  0.0714462  0.0934123  5.21656  -0.119624    0.181026    0.337577 
C  0.233102   0.486899   3.90879  -0.285552   -0.429719   -0.248478 
C  0.837962   0.331829  -1.3954    0.378834    0.521685   -0.700269 
C  0.967015   0.698919  -2.70165   0.335784    0.134196   -0.524825 
H  3.77071    1.52734   -6.07531   0.227906    0.314884   -0.0618733
H  3.16002   -0.0947526 -6.05174  -0.0852311  -0.398199   -0.159985 
H  4.32927    0.396693  -4.83136  -0.195719    0.116661   -0.0309709
H  1.55028    2.34081   -6.22017   0.372034   -0.172793    0.308846 
H  0.442418   1.20372   -5.43211   0.00311596  0.193478   -0.183979 
H  0.959804   2.66102   -4.55352  -0.059358    0.0459383  -0.345529 
H  4.34241    0.531842  -2.92108   0.268636    0.0169146   0.0591271
H  4.10328   -0.184011  -0.647819 -0.0323953  -0.0590466   0.213252 
H  1.95567   -1.2843     0.989692 -0.118573   -0.742298    0.961105 
H -0.264192   0.810536   1.21885   0.0988299   0.489966   -0.303136 
H -0.495986  -2.48176    2.41691   0.13944     0.165625   -0.256215 
H -0.684895  -3.17746    4.76864  -0.0277213   0.369833   -0.27474  
H  0.174258   0.819677   6.01834   0.0549208  -0.226853   -0.0885178
H  0.477575   1.50448    3.68693   0.140605    0.290633   -0.1031   
H -0.134987   0.354258  -0.95373  -0.343444   -0.139768    0.0145358
H  0.0827537  0.913025  -3.27254  -0.083363    0.094289   -0.0924341
36
Energy=-233.151166658 Properties=species:S:1:pos:R:3:forces:R:3
C  0.560874  -4.77551   -3.29655   0.0575462   0.181707   0.293404 
N -0.0364988 -3.46862   -3.17621  -0.359218   -0.052773  -0.412625 
C -1.19616   -3.17899   -4.00642   0.653338   -0.0410404 -0.280151 
C  0.318549  -2.60493   -2.18646   0.173646    0.485388   0.323437 
C  1.61517   -2.59508   -1.63321  -0.872025    0.172109   0.0799409
C  1.95236   -1.70406   -0.640539 -0.261444    1.01653    0.673388 
C  1.03323   -0.740227  -0.171933 -0.940879   -0.105319  -1.5358   
C  1.07983    0.368446   0.776657  2.7125      0.467045   0.672879 
C  1.79586    1.50902    0.649649 -0.0346535  -2.30017   -0.0826672
C  2.15913    2.38385    1.74083  -0.792035    1.23984    0.670985 
C  3.08584    2.12883    2.75467   0.135025   -0.293402  -0.143343 
C  3.37118    3.06617    3.72218   0.00327627  0.638047   0.281685 
C  2.67959    4.28179    3.72287  -0.0522777  -0.136236  -0.116705 
N  2.98935    5.26674    4.72354  -0.04629     0.676313  -0.320199 
O  2.37783    6.32419    4.73842  -0.106036   -0.592177  -0.226943 
O  3.90786    5.02708    5.47219   0.27404    -0.277876   0.369141 
C  1.72117    4.53706    2.74496  -0.282503    0.416854   0.267209 
C  1.46248    3.60363    1.76874   0.540281   -0.071164   0.453816 
C -0.227126  -0.725388  -0.785242  0.357089   -0.331754  -0.0668479
C -0.590227  -1.62423   -1.74333   0.176823   -0.638436  -0.360075 
H -0.194653  -5.54803   -3.2208   -0.345305   -0.226009  -0.152396 
H  1.24495   -4.94259   -2.46868   0.0408612   0.0401605  0.0194129
H  1.11569   -4.90369   -4.2236    0.005852    0.0688888 -0.235735 
H -2.14488   -3.49322   -3.56934  -0.0244828  -0.192896   0.0544418
H -1.26078   -2.09976   -4.21589   0.144277   -0.36362    0.0709631
H -1.02221   -3.69877   -4.95725  -0.281066    0.0768974  0.147822 
H  2.34751   -3.29225   -1.98163   0.2435     -0.144383  -0.0511315
H  2.95569   -1.75784   -0.245812  0.0233181   0.174459   0.163348 
H  0.688034   0.0913766  1.73717  -0.303211    0.250001   0.414361 
H  2.27198    1.7581    -0.28318  -0.0412001  -0.0445991 -0.320119 
H  3.62948    1.19861    2.81288  -0.0988203  -0.148167  -0.286235 
H  4.13677    2.92611    4.48879  -0.332793   -0.152816  -0.311033 
H  1.1536     5.4633     2.77404   0.211922   -0.0986124  0.0576734
H  0.714518   3.80147    1.02991  -0.16615     0.0491939 -0.253932 
H -0.923868   0.0377436 -0.512498 -0.31781     0.242173   0.236347 
H -1.59146   -1.59647   -2.13119  -0.0950941   0.0158442 -0.0943179
36
Energy=-232.695628671 Properties=species:S:1:pos:R:3:forces:R:3
C -0.600247   1.22561    5.35895   0.350836  -0.214326    0.429967  
N  0.637822   0.730683   4.80945   0.516134   0.388276   -0.21683   
C  1.58731    0.0510608  5.67903  -1.13016   -0.037949    0.585626  
C  0.849226   0.72579    3.46523   0.292247   0.125221   -0.604794  
C  0.269876   1.68908    2.61444   0.556982  -0.618346    0.0676232 
C  0.508192   1.66883    1.25952   0.435845  -0.437042   -0.628166  
C  1.37323    0.716837   0.677483 -1.60218   -1.45972     1.13967   
C  1.47609    0.33945   -0.736478  0.11774    0.782143   -1.35804   
C  1.00992   -0.607719  -1.58224   0.728496  -0.340657    2.12972   
C  1.38148   -0.816834  -2.9678    0.131418   1.29744    -0.73986   
C  1.85359   -1.97763   -3.58535  -0.254288  -0.187834    0.417746  
C  2.06349   -2.0358    -4.94501   0.0250985  0.373772   -0.906663  
C  1.85054   -0.891385  -5.72024  -0.314315  -0.00926941  0.592822  
N  2.03536   -0.946748  -7.14495  -0.353722  -0.490639   -1.00408   
O  1.0563    -1.09342   -7.8607    0.209592   0.269369    0.734161  
O  3.16499   -0.911182  -7.57418   0.311591   0.122159    0.249101  
C  1.42066    0.287677  -5.11603   0.170273   0.185869   -0.562255  
C  1.19011    0.327017  -3.76085   0.385027  -0.558405   -0.317947  
C  1.99053   -0.187386   1.55281  -0.144257   0.341465   -0.325408  
C  1.73718   -0.205251   2.8919   -0.286308   0.507477    0.393237  
H -0.389181   1.85437    6.21538   0.0610741  0.381272    0.2234    
H -1.19734    0.398454   5.73384  -0.25573   -0.35292     0.0396804 
H -1.2042     1.78083    4.64436   0.272948  -0.156069    0.034118  
H  2.52836   -0.232434   5.20586  -0.405584   0.301117    0.00409689
H  1.82357    0.670222   6.55858  -0.154356  -0.00793142 -0.237494  
H  1.05018   -0.840567   6.02687   0.472945  -0.261271    0.287433  
H -0.369604   2.44311    3.02219  -0.125661   0.251133    0.00319897
H  0.0218861  2.42282    0.659207 -0.0081774 -0.0992056  -0.235818  
H  2.13611    1.10207   -1.10475   0.433256   0.206988   -1.23474   
H  0.42083   -1.43057   -1.2151   -0.298818  -0.0935106   0.485161  
H  2.05544   -2.88032   -3.02979  -0.114947   0.0566399   0.276654  
H  2.36776   -2.94495   -5.46876  -0.0104904  0.256707    0.44416   
H  1.29913    1.18726   -5.71341  -0.0524971 -0.211034    0.0393279 
H  0.874078   1.24048   -3.3024   -0.148689   0.200325    0.129294  
H  2.71042   -0.873508   1.1614    0.122455  -0.421637   -0.276854  
H  2.19759   -0.962088   3.49927   0.0662226 -0.0896015  -0.0572436 
36
Energy=-233.221560866 Properties=species:S:1:pos:R:3:forces:R:3
C -0.930112  -3.68936    4.3615      0.460206    -0.453163   -1.73692  
N  0.0228826 -2.72423    3.86769     0.714459    -1.03421     2.16226  
C  1.385     -2.84746    4.30864    -0.116121     0.00573897  0.145002 
C -0.262437  -1.84355    2.87933    -0.373645     1.87821    -0.71272  
C -0.525967  -2.25329    1.59137     0.243724    -0.487187   -0.973027 
C -0.82398   -1.35144    0.58086     0.41028     -0.632367    0.0533738
C -0.809951   0.0186017  0.758009   -0.385832     1.11265     0.735202 
C -1.19449    0.999145  -0.271467   -0.312159    -1.63628    -0.0169531
C -1.83432    0.674719  -1.42456     0.34222      0.101723    0.638283 
C -2.19637    1.57371   -2.48848    -0.293248    -0.496217   -0.629009 
C -2.3258     2.93996   -2.32512     0.590081     0.442686   -0.374447 
C -2.52879    3.77393   -3.40241    -0.418108    -0.361295   -0.129101 
C -2.72061    3.20413   -4.66448     0.158722     0.55342     0.112997 
N -3.00816    4.05578   -5.76508    -0.401158     0.29113    -1.16872  
O -2.87043    5.25551   -5.61444     0.106751     0.12211     0.274968 
O -3.41161    3.58152   -6.82961     0.407812    -0.193032    0.993791 
C -2.6203     1.83433   -4.86519    -0.319287     0.376306    0.0328005
C -2.43082    1.03814   -3.78071     0.366491     0.00323647  1.07651  
C -0.517997   0.469865   2.07615    -0.140646    -1.57325     0.0815253
C -0.281717  -0.447517   3.10556    -0.293607     0.299821   -0.810336 
H -1.56998   -3.2585     5.08478    -0.428675     0.318172    1.27467  
H -0.463617  -4.63776    4.67936    -0.162675     0.605316   -0.0125957
H -1.56543   -3.88092    3.50787    -0.499029    -0.587859   -0.289409 
H  1.83153   -1.88283    4.38581     0.418528     0.910321   -0.0503602
H  1.48624   -3.2977     5.29329    -0.278356    -0.225108   -0.0406463
H  1.94667   -3.41449    3.57363     0.39331     -0.37545    -0.108929 
H -0.334823  -3.30614    1.35011    -0.529083     0.376146    0.0198398
H -0.956043  -1.74388   -0.399969   -0.162952    -0.221893   -0.54715  
H -0.974088   1.99643    0.00111933  0.170767     0.823496   -0.026317 
H -2.06221   -0.361856  -1.62701     0.0987605   -0.0804133   0.0555523
H -2.1275     3.3399    -1.36466    -0.0714543    0.455643    0.644529 
H -2.61499    4.8362    -3.27101     0.000669393  0.166151   -0.0648216
H -2.72433    1.4895    -5.86853    -0.127133    -0.411303   -0.353301 
H -2.40064   -0.0203372 -3.83432     0.0870991   -0.723297   -0.424418 
H -0.568801   1.49915    2.33572     0.052815     0.605013   -0.041493 
H -0.195008  -0.0768188  4.10913     0.290474     0.0450434   0.209369 
36
Energy=-232.211147187 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63805   -1.14336   -1.44459   -0.0333285    1.37113     0.206525 
N -6.04045   -0.595946  -0.245892  -0.424247     0.137153   -0.238196 
C -6.85251   -0.296172   0.90118   -0.212256    -0.114051   -0.595078 
C -4.69359   -0.594904  -0.105115   1.98494      0.856135    0.388801 
C -3.96475   -1.7622    -0.0563301  0.269958    -0.936438    0.611186 
C -2.58483   -1.76051    0.0818524 -0.17529     -0.362866    0.314646 
C -1.84087   -0.609245   0.254242   1.04849      2.36599    -1.63183  
C -0.354534  -0.479921  -0.0422944 -1.43113      0.661603    2.279    
C  0.36071    0.656534   0.160512  -0.449804     0.311775   -2.0407   
C  1.79393    0.878732  -0.113915   0.0889459   -2.06622     1.40523  
C  2.48936    1.93556   -0.670289  -0.636494     0.211183    0.635999 
C  3.84629    2.07844   -0.48163    0.362979    -0.84417    -0.0486044
C  4.53985    1.0674     0.189962  -0.501492     0.91223    -0.291712 
N  5.95178    1.18064    0.304979   2.0531       0.4185      1.01419  
O  6.64734    0.493907  -0.420001  -0.569227    -0.0338208  -0.0939911
O  6.44513    1.93059    1.1506    -1.03162     -0.445422   -0.75406  
C  3.87991   -0.020886   0.743843   0.738602     0.17937    -0.503742 
C  2.5433    -0.138592   0.530399  -0.380857     0.635315   -0.377468 
C -2.57336    0.6111     0.230263  -1.40873     -1.1702     -0.407211 
C -3.95731    0.605587   0.0259109  0.851513    -0.263886    0.190075 
H -7.29506   -1.94111   -1.22067   -0.411671    -1.37452     0.105506 
H -5.94549   -1.34969   -2.2788    -0.155917     0.00760203  0.850653 
H -7.28373   -0.321403  -1.72116   -0.535092     0.269894   -0.945865 
H -6.23464   -0.0163304  1.72325    0.656437     0.110002    0.518521 
H -7.53739    0.535199   0.752031  -0.332035     0.0713898  -0.342274 
H -7.39818   -1.18961    1.18618   -0.429975    -0.193846    0.154141 
H -4.52514   -2.70102    0.0320334  0.396542     0.275929   -0.459217 
H -2.10237   -2.70529    0.171794   0.400891    -0.590893   -0.149037 
H  0.0929123 -1.43554   -0.105901   0.62178     -0.629639   -0.536602 
H -0.16109    1.59819    0.252317  -0.152097     0.00673768  0.18869  
H  1.92589    2.70534   -1.13039   -0.280869     0.641646   -0.492992 
H  4.37913    2.90909   -0.904979   0.0647129    0.134746   -0.0349346
H  4.47769   -0.716068   1.28772    0.0366043   -0.549258    0.226551 
H  1.9712    -0.96566    0.866284   7.03495e-05 -0.570516    0.5264   
H -2.08454    1.55405    0.266188   0.211408     0.376162    0.0946851
H -4.45555    1.54554   -0.116701  -0.234841     0.19126     0.232716 
36
Energy=-232.421190811 Properties=species:S:1:pos:R:3:forces:R:3
C -4.74553  -1.791    -4.26529    0.0113568  1.30055    0.0441028
N -4.89329  -1.07094  -3.01916   -0.131721  -0.0056866  0.0747977
C -6.19381  -0.742977 -2.50261    0.0976152  0.220219  -0.652946 
C -3.8311   -0.916123 -2.19355    1.54046    1.08768    1.21773  
C -3.19639  -1.99126  -1.6127    -0.0635544 -0.798459   0.790082 
C -2.10492  -1.83259  -0.771983  -0.0722813 -0.271925   0.229883 
C -1.61337  -0.598893 -0.391213   1.16399    2.3027    -1.3319   
C -0.252487 -0.215837  0.160952  -2.62727   -0.459981   1.60836  
C -0.189425  0.652473  1.20321    0.674588  -0.582297  -2.25781  
C  1.05965   0.958535  1.87365   -0.422622   0.0471486  1.74187  
C  2.33016   1.15346   1.36585   -0.383439   0.386174  -0.182206 
C  3.36892   1.56225   2.17279   -0.136611  -0.321263   0.666473 
C  3.1475    1.66683   3.54913    0.375592   0.241037  -0.924752 
N  4.24663   2.00198   4.38532    1.22835    1.24581    0.94691  
O  4.51001   1.26116   5.3142    -0.403633  -0.223877  -0.186116 
O  4.88166   3.04072   4.18868   -0.774402  -0.922419  -0.461538 
C  1.89076   1.45746   4.10001    0.792498  -0.241365   0.113171 
C  0.890069  1.04419   3.27919   -0.0793775  0.27497   -1.00733  
C -2.26648   0.5307   -0.960277  -0.986001  -1.34344   -0.835353 
C -3.32585   0.361656 -1.85819    0.561673  -0.206419   0.528362 
H -5.51601  -2.50508  -4.38643   -0.547981  -1.28072    0.0212921
H -3.73516  -2.17504  -4.48837   -0.611021   0.164151   0.58928  
H -4.98357  -1.00411  -4.96753    0.166684   0.131287  -1.14562  
H -6.75818  -1.63864  -2.37962   -0.722609  -0.973325   0.0837883
H -6.18755  -0.263305 -1.52672    0.484847   0.18591   -0.187049 
H -6.7116   -0.122076 -3.22621   -0.307384   0.373156  -0.084038 
H -3.68042  -2.97112  -1.70652    0.568158   0.275242  -0.198717 
H -1.70889  -2.70929  -0.315901   0.443008  -0.538687   0.173973 
H  0.545581 -0.858302 -0.0993965  0.677081  -0.322985  -0.185772 
H -1.05394   1.25608   1.43918    0.0286097 -0.247099   0.318754 
H  2.44963   1.11195   0.314302   0.269564  -0.124956  -0.779748 
H  4.35096   1.72531   1.77013    0.136488   0.0840974 -0.0412295
H  1.79746   1.61332   5.15045   -0.301604  -0.134005   0.488983 
H -0.083703  0.805156  3.62385   -0.579923   0.0505392  0.566435 
H -1.90942   1.51876  -0.800166   0.256054   0.446478   0.214847 
H -3.70689   1.22702  -2.36617   -0.325195   0.181766   0.0430335
36
Energy=-232.722917429 Properties=species:S:1:pos:R:3:forces:R:3
C -6.68271  -1.45357   -0.0636566  1.56817     0.452484   -0.697948 
N -5.53061  -2.17667    0.421904  -2.12708    -0.582202    0.980944 
C -5.7413   -3.51783    0.892969  -0.105308    0.107082   -0.143233 
C -4.26035  -1.74516    0.237273   1.98066     0.65723     0.516338 
C -3.7089   -1.6176    -1.01804    0.271046   -0.639874   -0.875798 
C -2.40997  -1.16996   -1.20692   -0.145229   -0.656305   -0.23026  
C -1.54557  -0.888306  -0.166683  -0.51333     2.02377     1.54942  
C -0.311836 -0.0657408 -0.433773  -0.613303   -0.658324    1.42322  
C  0.125766  1.06776    0.172795  -1.19823    -1.5787     -1.7981   
C  1.39991   1.67506   -0.161862   0.707644    0.317243    1.64338  
C  2.02016   1.85639   -1.38352   -0.464272    0.323021   -0.0274131
C  3.18787   2.57862   -1.49358    0.261955   -0.341526    0.556843 
C  3.80759   3.03309   -0.32581    0.00869524  0.00904472 -1.07667  
N  5.06044   3.69492   -0.435436   0.869729    1.03036    -0.610658 
O  5.63379   4.00291    0.59287   -0.0827748  -0.17318     0.245242 
O  5.52283   3.98119   -1.5423    -0.770874   -0.598341    0.664282 
C  3.22707   2.85125    0.921834   0.507975   -0.0751949  -0.276705 
C  2.08137   2.12496    0.997817  -0.655854    0.0296026  -0.712811 
C -2.0841   -1.03385    1.14296   -1.10796     0.0882375  -1.12217  
C -3.41523  -1.42383    1.32492    0.635659    0.145973   -0.478815 
H -7.46624  -1.51099    0.644162  -0.997724   -0.49197     0.46601  
H -6.98843  -1.6964    -1.09597   -0.112136   -0.139533    0.337916 
H -6.35276  -0.424509  -0.0294788 -0.112169    0.591308   -0.400429 
H -4.96429  -3.79352    1.56834    0.789623   -0.176949    0.491186 
H -6.66952  -3.64702    1.44451   -0.265177    0.227205   -0.195801 
H -5.70419  -4.19937    0.0495536 -0.218229   -0.50985    -0.236796 
H -4.27471  -2.03483   -1.86006    0.186182    0.621774    0.184687 
H -2.0387   -1.15684   -2.20465    0.22867     0.26684    -0.627186 
H  0.313254 -0.675307  -1.02971    0.986818    0.0924389  -0.886062 
H -0.554765  1.62684    0.798669   0.19709    -0.0847818   0.228412 
H  1.49892   1.54059   -2.24974   -0.236734   -0.305115   -0.739471 
H  3.65811   2.72783   -2.44738    0.0948636   0.0927527  -0.105465 
H  3.7385    3.2788     1.75375    0.12196    -0.00248832  0.553257 
H  1.60244   1.88808    1.91361   -0.109854    0.129049    0.79791  
H -1.52923  -0.758072   2.00636    0.485483    0.0986192   0.356786 
H -3.82362  -1.39647    2.31717   -0.0659826  -0.289694    0.245949 
36
Energy=-232.536205451 Properties=species:S:1:pos:R:3:forces:R:3
C -4.97435    2.43412    3.80951   -0.654742   -0.816257   -0.859903 
N -4.66091    2.56644    2.4034    -0.327545    0.553512    0.304112 
C -5.18358    3.67347    1.65079   -0.217926   -0.184189    0.523365 
C -3.6856     1.80909    1.84747    0.923026   -1.50831    -1.44366  
C -2.37215    1.90094    2.25067    0.780829    0.647874   -0.0167774
C -1.37466    1.12086    1.68519    0.372618    0.143814   -0.247889 
C -1.59523    0.251386   0.6345    -2.15459    -1.6092     -0.355965 
C -0.780444  -0.858531   0.0332336  1.48851     2.97672    -0.549723 
C  0.0488076 -0.510407  -0.984306  -1.7693     -1.48776     0.895975 
C  0.912284  -1.47467   -1.63685    1.64087     0.913078   -0.255912 
C  0.692418  -2.80061   -1.95874   -0.319532    0.298734   -0.330095 
C  1.60736   -3.51988   -2.69548    0.57665     0.226971    0.305078 
C  2.82804   -2.91998   -3.01851   -0.339064   -0.407183   -0.146987 
N  3.80722   -3.68342   -3.70968    1.29904    -0.472315   -0.49757  
O  3.43741   -4.66218   -4.33118   -0.313148   -0.0198578   0.0657272
O  4.99814   -3.36841   -3.65145   -1.16452     0.28961     0.233684 
C  3.09517   -1.59725   -2.69342    0.248002   -0.563991    0.106799 
C  2.17728   -0.91863   -1.95662   -0.946312   -0.154637   -0.0705846
C -2.94177    0.154081   0.183146  -0.213826    1.103       1.54576  
C -3.954      0.896165   0.801053   0.683825   -0.23611    -0.0452768
H -5.09728    3.38247    4.26088    0.403926    1.07195     0.740603 
H -4.34124    1.73829    4.38665   -0.0588798   0.573147   -0.589798 
H -5.97349    2.02606    3.74467   -0.698509   -0.549529    0.798973 
H -4.59067    3.83501    0.780024   0.623777    0.0444915  -0.621376 
H -6.1992     3.52565    1.29141   -0.443494   -0.0874667   0.220601 
H -5.12482    4.568      2.26201   -0.206214    0.33899     0.118673 
H -2.10962    2.72696    2.92298    0.00385486 -0.670376    0.0336022
H -0.375925   1.29495    2.01031    0.65041    -0.10342     0.297764 
H -0.716468  -1.7879     0.532866  -0.136357   -0.637528    0.261236 
H -0.0454614  0.469783  -1.429      0.288598   -0.00786477  0.146481 
H -0.260979  -3.20671   -1.73994   -0.640493   -0.487797    0.215384 
H  1.42497   -4.54597   -2.9543     0.0114806  -0.135196   -0.102703 
H  4.02733   -1.20204   -3.02706    0.43041     0.365972    0.0624564
H  2.32454    0.0742134 -1.61495    0.382727    0.714089   -0.0417325
H -3.23008   -0.549477  -0.559333   0.0335572  -0.339339   -0.486784 
H -4.97207    0.700541   0.522933  -0.237664    0.216363   -0.213533 
36
Energy=-232.451376757 Properties=species:S:1:pos:R:3:forces:R:3
C -6.20387   0.805311 -2.45872   -1.26096   -1.635     -0.0162102
N -5.69297  -0.407722 -1.85986   -0.986549   0.503678   0.170698 
C -6.46206  -1.62162  -1.86616   -0.23998    0.568884  -0.0298986
C -4.40478  -0.458819 -1.44537    1.77277   -0.187212   1.70298  
C -3.35122  -0.391244 -2.32945    0.458197  -0.594798  -0.825378 
C -2.03208  -0.437605 -1.90398   -0.178444  -0.52106   -0.456064 
C -1.66628  -0.627029 -0.585306  -0.406412   1.93454    2.00489  
C -0.26813  -0.277815 -0.136039  -0.66346   -0.676673   1.05726  
C  0.134396  0.417638  0.958746  -1.12196    0.81361   -0.320299 
C  1.43474   0.790083  1.52516    1.07185   -1.14483   -1.97525  
C  1.75343   0.702191  2.86709   -0.0375454 -0.432284  -0.0135897
C  3.06334   0.656172  3.2905     0.153103   0.775723  -0.381457 
C  4.07973   0.818297  2.34447   -0.0913077 -0.345221   0.602466 
N  5.42834   0.848278  2.79133    1.4717    -0.10954   -0.194638 
O  5.64386   1.10756   3.96066   -0.350407  -0.0454495  0.126574 
O  6.3483    0.643734  1.99588   -1.09024    0.103008   0.198428 
C  3.799     0.931726  0.989848   0.283253   0.313858   0.457944 
C  2.49689   0.985324  0.605723  -0.877787  -0.33605    0.34452  
C -2.73759  -0.722641  0.347169  -0.466077   0.605109  -1.35064  
C -4.06473  -0.610412 -0.0808739  0.878099  -0.0671446 -0.129369 
H -5.48441   1.33981  -3.01987    0.95941    0.688396  -0.0209242
H -6.77979   1.42856  -1.75304    0.409288  -0.0611791 -0.143738 
H -6.88057   0.394233 -3.19499   -0.798729   0.418705  -0.476639 
H -5.86752  -2.43257  -1.51295    0.651268  -0.504464   0.226621 
H -7.33604  -1.59468  -1.2197    -0.374606   0.260631   0.0198291
H -6.7533   -1.84473  -2.88725   -0.345375  -0.155869  -0.29742  
H -3.58708  -0.46176  -3.39839    0.260106   0.468763   0.387854 
H -1.27715  -0.440287 -2.65468    0.546407   0.235233  -0.415069 
H  0.379421 -0.906864 -0.685975   1.24666   -0.0996605 -0.465915 
H -0.58661   1.01492   1.49802   -0.848749  -0.325482   0.0846662
H  0.961016  0.533183  3.5492    -0.513191  -0.0866934  0.659172 
H  3.3049    0.574106  4.33359    0.0964742 -0.0661473  0.128481 
H  4.63556   0.994821  0.332113   0.228636   0.151658  -0.490208 
H  2.19243   1.12923  -0.399642   0.116103  -0.0327961 -0.793245 
H -2.56078  -0.780908  1.39347    0.293059  -0.136186   0.516747 
H -4.8374   -0.556029  0.66216   -0.244613  -0.27805    0.106828 
36
Energy=-232.39112801 Properties=species:S:1:pos:R:3:forces:R:3
C  1.0625   -1.40987    -5.07017    1.48827    0.134125     0.484567  
N  1.39539  -0.368643   -4.12193    0.266355  -0.500913    -0.399158  
C  2.43023   0.594858   -4.37981    0.0592244 -0.479041     0.0565401 
C  0.566671 -0.133568   -3.07702   -0.668476   0.297681     2.28396   
C -0.724591  0.310006   -3.25605   -0.595312   0.91165     -0.309832  
C -1.57484   0.544901   -2.18591   -0.0617203  0.420373    -0.275435  
C -1.18385   0.427498   -0.866083   0.616231  -2.2657       1.90935   
C -2.12931   0.218684    0.307087   2.19358    1.6807      -0.509445  
C -1.72248   0.130911    1.59977   -1.04781   -1.32011     -2.18083   
C -2.67009   0.0504614   2.70456    0.312127   1.55155      1.05244   
C -3.63089  -0.880923    3.05018    0.680284  -0.240397    -0.0824848 
C -4.29567  -0.810849    4.25451   -0.273232   0.876401    -0.00485514
C -4.06781   0.292001    5.08282   -0.516083  -0.818047    -0.330928  
N -4.82168   0.416134    6.2811    -1.07513   -0.39499      1.22916   
O -4.25057   0.843066    7.26728    0.277516   0.274091    -0.174736  
O -6.00319   0.0649772   6.32144    1.13342    0.135665    -0.711099  
C -3.12686   1.26002     4.75996   -0.568399  -0.153656     0.339572  
C -2.49643   1.16842     3.55993    0.149697  -0.88841     -0.409011  
C  0.15443  -0.00826607 -0.652839  -0.0892466 -0.146093    -1.84869   
C  0.986614 -0.305409   -1.7374    -0.700365   0.300611     0.459541  
H  0.580882 -1.03027    -5.93166   -1.1595     0.249754    -0.919185  
H  0.578881 -2.30368    -4.6397     0.0768342  0.800021    -0.0168688 
H  2.05645  -1.67576    -5.4024     0.322897  -0.856429    -0.434363  
H  2.80362   0.445729   -5.36683    0.359596  -0.205459    -0.812737  
H  2.10018   1.63036    -4.34388   -0.294764   0.094991     0.302833  
H  3.25044   0.434824   -3.68781    0.312685   0.224453     0.283419  
H -1.01123   0.627424   -4.26615   -0.186747  -0.486275     0.415764  
H -2.53708   0.943935   -2.40578   -0.728294   0.0475193   -0.0818116 
H -3.11802   0.473235    0.0330047 -0.985445  -0.150816     0.116534  
H -0.688193 -0.0982554   1.81223   -0.115779   0.337501     0.279787  
H -3.74243  -1.72647     2.42219   -0.263062  -0.651526    -0.45273   
H -5.03153  -1.54515     4.52363   -0.0918067 -0.0939779    0.0948965 
H -2.97588   2.03673     5.47436    0.163832   0.539166     0.126248  
H -1.80775   1.89359     3.20778    0.489734   0.636278     0.119574  
H  0.523789 -0.213815    0.322206   0.175287  -0.000286949  0.418185  
H  1.94129  -0.75441    -1.53973    0.343603   0.139591    -0.0181613 
36
Energy=-232.168470145 Properties=species:S:1:pos:R:3:forces:R:3
C -5.02605  -1.57529   -4.1459   -1.30343    1.43532     0.146646  
N -4.40246  -0.348953  -3.70475   0.0469896 -0.244996   -2.04707   
C -4.87144   0.914189  -4.20426  -0.135631  -0.432793   -0.0820786 
C -3.49426  -0.353298  -2.70025   2.16531    0.339607    0.952447  
C -3.84163  -0.664583  -1.40465  -0.594129   0.369833    0.645838  
C -2.91005  -0.674719  -0.377357  0.0569613  0.384942    0.452137  
C -1.5891   -0.30748   -0.547194  1.57728   -0.272404   -2.22485   
C -0.381021 -0.419907   0.325683 -1.94645    1.68303     2.61454   
C -0.337094  0.408325   1.40102  -0.598052  -0.139291   -1.19978   
C  0.604907  0.580379   2.49006   1.94159   -0.120681    0.0233924 
C  0.557867 -0.227276   3.61057   0.414656  -0.341878   -0.383128  
C  1.61099  -0.284891   4.4965    0.302016   0.956398    0.332265  
C  2.69281   0.580449   4.30904  -0.851814  -0.432884    0.155756  
N  3.74108   0.591438   5.26847   1.29883    0.00650608  1.84105   
O  4.75754  -0.0227389  5.00277  -0.194398   0.0755076  -0.383577  
O  3.60477   1.17832    6.34453  -0.515525  -0.422302   -1.38801   
C  2.76641   1.42235    3.20793   0.086851  -0.152759    0.911696  
C  1.70654   1.46405    2.35891  -1.29678   -0.778988   -0.536752  
C -1.20864   0.040948  -1.87392  -1.79944   -0.719914   -0.338611  
C -2.13868  -0.0132531 -2.91757   0.264699  -0.140515    0.742951  
H -4.60586  -2.44228   -3.71002   0.903341  -0.651002    0.0981175 
H -5.1237   -1.62434   -5.24415   0.311713  -0.0645741   0.429567  
H -6.01241  -1.49585   -3.71024  -1.12207   -0.541346   -0.242903  
H -4.06864   1.61446   -4.2358    0.76194    0.571278    0.113763  
H -5.25939   0.866091  -5.21899  -0.186205  -0.345511    0.00132854
H -5.62539   1.30501   -3.52895  -0.516013   0.275303    0.066751  
H -4.91155  -0.748024  -1.17763   0.533708  -0.424838    0.0198758 
H -3.27018  -0.86679    0.605943 -0.107247  -0.320387    0.645249  
H  0.294241 -1.2221     0.191638  0.517337  -0.393928   -0.278753  
H -1.07954   1.18745    1.49667  -0.547114   0.0110327  -0.377086  
H -0.253677 -0.902637   3.69448  -0.576737  -0.508256    0.226297  
H  1.57448  -0.924583   5.35823   0.0249474 -0.110693    0.125263  
H  3.65223   2.00768    3.11229   0.222931   0.483316   -0.275252  
H  1.65312   2.11906    1.52688   0.340878   0.468082   -0.599019  
H -0.198023  0.252746  -2.1253    0.561924   0.204123    0.0600436 
H -1.78721   0.128485  -3.9218   -0.0428686  0.295657   -0.248103  
36
Energy=-232.038317371 Properties=species:S:1:pos:R:3:forces:R:3
C -6.12164   2.45395    -1.11574   -1.40602   -0.545063   1.14083 
N -5.91516   1.28861    -0.283836  -1.10954    1.38723   -0.221353
C -7.0221    0.560851    0.273009   0.0984316  0.140711  -0.184796
C -4.67663   0.747771   -0.197769   2.08705   -0.78312    1.20633 
C -4.05712   0.168346   -1.2825    -0.191071  -0.883868  -0.620796
C -2.78633  -0.380077   -1.19535   -0.511632  -0.400388  -0.137066
C -2.07282  -0.458087   -0.014915   0.478087   2.2239     1.11302 
C -0.600272 -0.746964   -0.0776163 -0.257539   0.594443   1.34897 
C  0.464295  0.0249762   0.261561  -1.98183   -0.352628  -2.31112 
C  1.86034  -0.379633    0.0564183  0.403126  -1.10866    1.93796 
C  2.79167  -0.150397   -0.938636  -0.599236   0.697339   0.424381
C  4.12539  -0.439237   -0.751479   0.106118  -0.862058   0.517684
C  4.51297  -1.0823      0.427731  -0.303086   0.738708  -0.767894
N  5.87688  -1.45252     0.576769   2.26231   -0.0136606  0.868112
O  6.2195   -2.56008     0.206747  -0.56051    0.198045  -0.151192
O  6.67385  -0.673945    1.10552   -1.23084   -0.338529  -0.532102
C  3.60317  -1.34955     1.4414     0.832016  -0.303488  -0.430859
C  2.29344  -1.06298     1.22137   -0.302478   0.610584  -0.794467
C -2.70067   0.113954    1.12742   -0.530654   0.40647   -1.3993  
C -3.95537   0.723053    1.01863    0.625558  -0.41257   -0.392799
H -5.80108   2.32177    -2.11473    0.892286   0.0515754 -0.972327
H -5.78301   3.39758    -0.654233   0.176294  -0.399546  -0.221882
H -7.20152   2.45847    -1.16912   -0.483475   0.753102  -0.227161
H -6.95702   0.563041    1.33679    0.0723517 -0.10981    1.1381  
H -7.99098   0.994518    0.037033   0.110657   0.0489985 -0.335432
H -6.97827  -0.471084   -0.0592764 -0.206525  -0.344785  -0.183023
H -4.66455   0.00858713 -2.1818     0.526499   0.359196   0.140816
H -2.40247  -0.862248   -2.06347    0.419418  -0.114441  -0.5725  
H -0.526365 -1.79014    -0.231776   0.877132  -0.921209  -0.588507
H  0.314458  1.07993     0.440513  -0.0563058  0.0751574  0.130294
H  2.47124   0.380462   -1.79728   -0.11929    0.30269   -0.776854
H  4.84669  -0.246311   -1.52325    0.0954508  0.0573924 -0.102197
H  3.99354  -1.79103     2.32973   -0.129021  -0.305607   0.500726
H  1.52432  -1.28692     1.91597   -0.223004  -0.192046   0.750392
H -2.19891   0.183163    2.06168    0.397029  -0.14561    0.457458
H -4.33847   1.25689     1.86735   -0.257757  -0.108447   0.248573
36
Energy=-232.553985099 Properties=species:S:1:pos:R:3:forces:R:3
C -4.5889    3.29651  -3.47256   0.370504    1.33091     0.849198 
N -4.3708    3.17072  -2.04753   0.077116    0.592411   -0.445046 
C -5.19766   3.87395  -1.10578  -0.00547845  0.14854    -0.64782  
C -3.53808   2.20807  -1.5852    1.8309     -0.885155    1.19521  
C -3.80363   0.868377 -1.7609   -0.667066   -0.785439    0.318248 
C -2.94756  -0.117024 -1.29249  -0.177551   -0.271925    0.145685 
C -1.8102    0.153067 -0.556231  2.24061     1.58847    -0.43032  
C -0.581458 -0.686395 -0.273053 -2.49698     0.0029083   1.969    
C -0.229847 -0.87871   1.02449   0.729935    0.89883    -2.33821  
C  0.875552 -1.74314   1.39998  -0.701177   -1.05326     1.36424  
C  2.16597  -1.84014   0.914715 -0.0663688   0.49646     0.233471 
C  3.09979  -2.6514    1.5206   -0.45199    -0.563736    0.0452432
C  2.69044  -3.47372   2.57442   0.531477    0.282806   -0.189197 
N  3.63243  -4.36826   3.15043   0.45302    -1.00874     0.849349 
O  4.76767  -4.36961   2.71198   0.0242465   0.213865   -0.185567 
O  3.28801  -5.13692   4.05122  -0.232769    0.846766   -0.702208 
C  1.39713  -3.42133   3.07568   0.365754   -0.357216   -0.194783 
C  0.497008 -2.61955   2.44891   0.271741    0.788373   -0.398319 
C -1.52438   1.53083  -0.340754 -1.51904     0.15325    -1.03831  
C -2.35786   2.52119  -0.871411  0.222967   -0.734438    0.14243  
H -5.50564   2.86576  -3.77628  -0.889437   -1.01287    -0.613405 
H -3.72963   3.02495  -4.10977  -0.462152   -0.147446    0.654567 
H -4.74888   4.36385  -3.53732   0.0619483   0.649131   -0.784369 
H -5.11404   3.42713  -0.141822  0.130684   -0.536804    0.657388 
H -4.92585   4.91809  -0.970206  0.0367857   0.396096   -0.30498  
H -6.23248   3.7901   -1.42096  -0.369673    0.199488   -0.0396413
H -4.79609   0.598776 -2.14243   0.634803   -0.0617319  -0.2012   
H -3.25463  -1.12895  -1.41568  -0.0244448  -0.680977   -0.223807 
H -0.225548 -1.29578  -1.06009   0.379081   -0.36718    -0.525799 
H -0.657696 -0.242896  1.78613  -0.155407   -0.340549    0.0874823
H  2.45304  -1.16884   0.147442  0.32609     0.376338   -0.674462 
H  4.10481  -2.71239   1.14735   0.162669   -0.0110595   0.0227649
H  1.18517  -4.04102   3.91681  -0.360538   -0.297754    0.313761 
H -0.524355 -2.56252   2.72771  -0.603604   -0.122427    0.530985 
H -0.628578  1.84497   0.137002  0.465091   -0.00373606  0.344362 
H -2.04225   3.54471  -0.801508 -0.131741    0.277805    0.214061 
36
Energy=-233.047420776 Properties=species:S:1:pos:R:3:forces:R:3
C -1.15876   2.44612   -5.22433   0.911874  -0.587107    0.822815   
N -1.7202    2.93237   -3.97524  -1.18614    1.65701    -2.1562     
C -1.80323   4.36978   -3.80757  -0.231129   0.0807811  -0.0681405  
C -1.72658   2.10387   -2.88083   0.655055  -1.33447     1.47833    
C -0.53914   1.85281   -2.16938   0.156657   1.49672    -0.41464    
C -0.467108  1.007     -1.09673   0.49414    0.0850181   0.223693   
C -1.55419   0.250287  -0.689678 -0.951914   0.64226    -0.711182   
C -1.57937  -0.622081   0.433891 -0.352927  -0.557799    0.315958   
C -0.625894 -0.778624   1.35814  -0.282255  -0.889951    0.205934   
C -0.650559 -1.68543    2.49685   0.0703183  0.613761   -0.633098   
C -1.83139  -2.26929    2.93723  -0.442025  -0.0334553   0.261726   
C -1.86602  -3.00634    4.09779  -1.10754   -0.00470089  0.13271    
C -0.708718 -3.2709     4.80944   0.594154   0.713024   -1.02766    
N -0.755855 -4.10453    5.93287   0.611305  -0.341494    1.12643    
O -1.79571  -4.68585    6.19509   0.247079   0.145837   -0.0978933  
O  0.272393 -4.19465    6.60157  -0.568743  -0.0933442  -0.258251   
C  0.495349 -2.70671    4.35199  -0.346621   0.135167   -0.637912   
C  0.527635 -1.9074     3.21019  -0.616665  -0.802567    1.11215    
C -2.73666   0.45285   -1.42852  -0.184846  -0.013734    0.167115   
C -2.84024   1.37695   -2.43741   0.661251  -0.112483   -1.27947    
H -1.63937   1.50917   -5.49445  -0.354049  -0.0101106  -0.249191   
H -0.128154  2.15528   -4.95859   0.341108   0.10185    -0.740517   
H -1.16493   3.14539   -6.07926  -0.192505  -0.241446    0.838408   
H -1.57127   4.96899   -4.71245  -0.132513  -0.780992    0.470783   
H -2.78105   4.64637   -3.44372  -0.900721   0.0759814  -0.278618   
H -1.19407   4.71374   -3.00229   1.20846    0.282647    0.588747   
H  0.300052  2.51597   -2.4316   -0.134332  -0.649746    0.143829   
H  0.454802  0.939483  -0.548149  0.253246  -0.0767532   0.0129166  
H -2.49127  -1.19123    0.513381 -0.196749  -0.0869648   0.0808437  
H  0.28229  -0.269381   1.222     1.01297    0.637154   -0.000603098
H -2.74847  -2.0914     2.3945    0.0332322  0.00445747  0.103618   
H -2.82809  -3.3168     4.52684   0.48832   -0.128955   -0.35859    
H  1.40548  -2.90513    4.86427   0.412356  -0.159476    0.417665   
H  1.44879  -1.47046    2.90691   0.400366   0.212713   -0.182113   
H -3.65773  -0.0747944 -1.23812   0.127337  -0.355766    0.420476   
H -3.69556   1.35      -3.08537  -0.497556   0.376936    0.169932   
36
Energy=-232.664449259 Properties=species:S:1:pos:R:3:forces:R:3
C -6.59562  -0.272531   -2.05668    1.07062   -0.108265  -0.457158  
N -5.82148  -1.14809    -1.19044   -2.11335   -0.854248  -0.744351  
C -6.56203  -1.92751    -0.218148   0.0701328 -0.24773   -0.096355  
C -4.49809  -0.849085   -0.982042   1.92208    1.11467    0.727723  
C -4.13235   0.251166   -0.185246  -1.39095   -0.59279    0.628238  
C -2.83526   0.628844    0.0294674  0.0632566  0.210149   0.3786    
C -1.77758   0.00447527 -0.612035  -1.50007   -0.95443    0.185514  
C -0.415874  0.324903   -0.339903   1.95188    0.1984    -0.413171  
C  0.223497  0.478099    0.824402   0.315264  -0.516527   0.352547  
C  1.6549    0.585423    1.20016   -0.758894   0.456132  -1.95509   
C  2.05474   1.65275     1.99397   -0.0523638  0.285207   0.215607  
C  3.37393   2.03739     2.04979   -0.0813668  0.90161    0.559796  
C  4.35603   1.31406     1.39552   -1.14458   -0.825822  -0.382724  
N  5.70136   1.66962     1.54685    1.29691   -0.082191  -0.520402  
O  5.98627   2.61995     2.25656   -0.0982978 -0.282044  -0.163068  
O  6.52705   0.991385    0.937892  -0.318251   0.430904   0.416951  
C  3.96052   0.214243    0.61365   -0.555686  -0.0514562  0.536725  
C  2.61788  -0.144515    0.502932   1.05212    0.787796   0.42688   
C -2.13501  -1.06605    -1.45547    0.503161   0.0637557  0.0232742 
C -3.42478  -1.51392    -1.59137   -1.13168    0.778097  -0.569217  
H -7.11864  -0.910273   -2.76491   -0.516607  -0.0323223  0.00227379
H -5.8325    0.240602   -2.66635   -0.450363   0.280877   0.24166   
H -7.2923    0.4534     -1.60105    0.371879  -0.315682   0.124628  
H -7.6056   -2.17846    -0.500369   0.817049   0.358343  -0.223014  
H -6.03235  -2.83832     0.0161556  0.240755  -0.708675  -0.470923  
H -6.56867  -1.45724     0.739278  -0.447446   0.94849    0.986545  
H -4.95907   0.691214    0.394129   0.535091   0.189669  -0.397018  
H -2.63271   1.42265     0.725351   0.0841221  0.273327   0.0686989 
H  0.134407  0.420359   -1.2618     0.611603  -0.197633  -0.206424  
H -0.344859  0.452947    1.70701   -1.10175   -0.0403277  1.06312   
H  1.31168   2.22795     2.52713   -0.0228691  0.0379693 -0.0755274 
H  3.65462   2.97983     2.53875   -0.0920262 -0.605512   0.021749  
H  4.6909   -0.374104    0.113102   0.514081  -0.190843  -0.270221  
H  2.34782  -0.963079   -0.120312  -0.207587  -0.321507  -0.294905  
H -1.4233   -1.63643    -2.03093    0.518824   0.240991   0.121581  
H -3.66037  -2.19622    -2.38579    0.0453059 -0.62838    0.15746   
36
Energy=-232.589564809 Properties=species:S:1:pos:R:3:forces:R:3
C -6.50904   1.61137    1.71101    0.571443    0.0995511    1.49092  
N -5.73071   0.397291   1.89749   -1.21638    -0.779171    -0.164374 
C -5.95257  -0.468921   3.04005   -0.328879    0.776041     0.25162  
C -4.52166   0.31494    1.25282    2.1689      0.3584      -0.949436 
C -3.40394   1.01622    1.74079   -0.930025   -0.471849     1.33692  
C -2.18249   1.0109     1.12501    0.330945    0.0299175    0.292209 
C -1.98285   0.384678  -0.094848  -1.36698    -0.67289      1.10685  
C -0.69468   0.287268  -0.698972   1.03976     0.0903153   -1.53906  
C  0.458651 -0.201278  -0.230976   0.472507   -0.988797    -0.346611 
C  1.71296  -0.574731  -0.936626  -1.55117     1.85777     -0.20456  
C  2.91502  -0.728769  -0.258011   0.0665629   0.060102     0.371192 
C  4.11698  -0.649781  -0.921629   0.697973    0.0113733    0.787951 
C  4.16401  -0.512688  -2.29814   -1.62815     0.0429303   -0.243945 
N  5.38851  -0.525398  -2.97645    1.27377     0.0822708   -0.0123889
O  5.40762  -0.470632  -4.1949    -0.11447     0.000284675  0.362681 
O  6.3946   -0.605598  -2.27365   -0.327333    0.0426808   -0.563695 
C  2.9489   -0.385787  -2.99439   -0.406287   -0.443344     0.571669 
C  1.72827  -0.403209  -2.32104    1.64435    -0.167923    -0.358667 
C -3.10992  -0.277013  -0.621193   0.457857   -0.0660406   -0.341574 
C -4.30689  -0.361917   0.0440895 -0.814404    1.23036      0.292496 
H -5.95395   2.33929    1.12462   -0.0223347  -0.222472    -0.359959 
H -6.52263   2.03699    2.72886   -0.735189    0.416686    -0.184563 
H -7.53412   1.49627    1.31618    0.505616   -0.276542     0.133182 
H -5.10095  -0.62337    3.73471   -0.1707      0.344219    -0.556987 
H -6.79178  -0.0768586  3.59417   -0.108191    0.572364     0.519307 
H -6.33923  -1.4209     2.75354    0.178848   -1.1087      -0.627138 
H -3.53341   1.43798    2.74982    0.24581     0.17042     -0.619975 
H -1.35352   1.49463    1.60898    0.203998    0.210456     0.0215441
H -0.740469  0.657377  -1.71028    0.202893   -0.194806    -0.579423 
H  0.499912 -0.489001   0.778071  -0.153717   -0.351716     1.35666  
H  2.90901  -0.850839   0.815446  -0.00994315  0.0787394    0.0168923
H  5.05773  -0.600312  -0.35719   -0.445998   -0.333901    -0.289197 
H  2.94827  -0.29772   -4.05382    0.175982    0.11713     -0.58908  
H  0.827947 -0.274655  -2.87269   -0.365771    0.0555083   -0.198637 
H -3.11078  -0.794974  -1.5671     0.556535    0.0557119   -0.207594 
H -5.17565  -0.705423  -0.484477  -0.0978339  -0.625083     0.0247742
36
Energy=-232.215150555 Properties=species:S:1:pos:R:3:forces:R:3
C -6.64776   -0.57345   1.42631   -1.13305   -0.820832   -1.28749  
N -6.08455   -0.316087  0.108874  -0.739094   0.857011    0.0290826
C -6.82935   -0.530945 -1.11765   -0.360025  -0.551091    0.572385 
C -4.71388   -0.310583  0.0350302  2.44068   -0.453192    0.139268 
C -3.99364   -1.5189    0.0554526 -1.34026   -0.255127   -0.651158 
C -2.62755   -1.5832    0.0266456  0.551914  -0.409129   -0.0974418
C -1.84203   -0.442752  0.0754789 -0.779665   1.97616    -1.34483  
C -0.432767  -0.345266 -0.218216   0.448385  -1.04829     0.880291 
C  0.364788   0.712106 -0.0345311  0.0537244 -1.22427     0.85645  
C  1.83141    0.61982   0.079185  -0.342813   0.410901   -1.45678  
C  2.61942    0.89964   1.18821   -0.68212    0.269745    0.100119 
C  3.97938    1.06381   1.06622    0.60602    0.483304    0.620522 
C  4.61666    0.858998 -0.145275  -1.96181   -0.187018   -0.563432 
N  6.01117    0.947916 -0.22811    2.02444   -0.317396   -0.384614 
O  6.5486     2.03956  -0.141645  -0.398448  -0.465103    0.099739 
O  6.61878   -0.109476 -0.387186  -0.520086   0.823284    0.0589068
C  3.82706    0.54636  -1.26605   -0.134429  -0.324662    0.640279 
C  2.44092    0.438804 -1.16259    1.67662    0.119877    0.620664 
C -2.55196    0.773807  0.109398  -0.273237   0.197679   -0.0219056
C -3.92003    0.844871  0.032658  -0.799509  -0.419591    1.21393  
H -6.21684   -1.47397   1.85667    0.395586  -0.0465918   0.393372 
H -7.6758    -0.868011  1.15481   -0.0372069  0.350511    0.75874  
H -6.65312    0.24581   2.16707    0.227961  -0.145747   -0.683954 
H -6.36826   -1.18217  -1.88899    0.104412   0.259339    0.69931  
H -7.79578   -0.931145 -0.851443  -0.331009  -0.733882    0.101601 
H -7.12087    0.388253 -1.57366    0.348979   1.12545    -0.608686 
H -4.61109   -2.42163  -0.0734862  0.534088   0.231405    0.362191 
H -2.15326   -2.54479  -0.0496266  0.168489  -0.26525     0.0366848
H  0.0049703 -1.30718  -0.430188   0.387005  -0.256299    0.0758944
H -0.0840217  1.65205   0.098651  -0.174096   1.07514     0.508563 
H  2.15113    1.05156   2.14991   -0.0259     0.0339124  -0.0176908
H  4.56705    1.45175   1.90897   -0.274052  -0.481625   -0.275715 
H  4.2861     0.364415 -2.2075     0.374476  -0.00734197 -0.49809  
H  1.86872    0.230827 -2.0348    -0.294379  -0.0479873  -0.343242 
H -2.07768    1.74084   0.163531   0.396356  -0.142163   -0.0223872
H -4.40876    1.77379   0.257113  -0.13794    0.388882   -0.510562 
36
Energy=-232.411929174 Properties=species:S:1:pos:R:3:forces:R:3
C -5.8894     0.239304  3.14227    0.821525    0.439565  -0.575203  
N -5.72519   -0.418382  1.85562   -2.03874     0.19393   -0.0345802 
C -6.67045   -1.45049   1.47306    0.28851    -0.221408   0.150246  
C -4.48627   -0.40492   1.26477    2.35653    -0.264439  -0.383578  
C -3.44168   -1.19386   1.78012   -1.39259    -0.695543   0.223805  
C -2.17418   -1.19652   1.26572    0.825962   -0.27361   -0.233514  
C -1.79812   -0.335688  0.247089  -2.20475     0.855228  -0.969541  
C -0.609486  -0.302959 -0.562155   2.29028    -0.155277   0.231369  
C  0.263408   0.709882 -0.553233  -0.0957802   0.0127077  0.196081  
C  1.62242    0.899472 -1.08003   -0.34491    -1.2769    -0.571297  
C  1.74626    0.910399 -2.46341    0.186701   -0.202907  -0.40491   
C  2.97858    0.801015 -3.06404   -0.106021   -0.161062  -1.11612   
C  4.13943    0.775536 -2.31067   -0.809531    0.0542844  1.49939   
N  5.39392    0.75524  -2.93157    0.821682   -0.0641822 -1.05731   
O  6.40248    0.623602 -2.25816   -0.38813     0.0488415 -0.123347  
O  5.3932     0.886651 -4.1544     0.254309   -0.0946488  0.643467  
C  4.02189    0.793978 -0.909531  -0.725833    0.334387  -0.210574  
C  2.77263    0.842693 -0.29259    0.453052    0.0469864 -0.981293  
C -2.82265    0.49856  -0.242345  -0.181016    0.0330768 -0.00584755
C -4.11969    0.429809  0.199817  -0.540683    0.413794   1.41849   
H -6.60026    1.04959   3.00098   -0.503049    0.0452868  0.268819  
H -4.92602    0.750202  3.31027   -0.269439   -0.323111   0.384513  
H -6.17002   -0.374312  4.01672    0.188474   -0.019489  -0.535603  
H -6.97407   -1.50622   0.407052   0.501879    0.432232   0.532969  
H -6.28917   -2.4122    1.78089    0.525182   -0.906613  -0.299927  
H -7.54737   -1.38898   2.07729   -0.862862    0.673296   0.246163  
H -3.75728   -1.94007   2.52602    0.526564    0.477631  -0.119682  
H -1.45613   -1.89551   1.65459    0.252735   -0.122156   0.142813  
H -0.35382   -1.21674  -1.07347    0.166379   -0.309735   0.00573768
H -0.0347582  1.61498  -0.112137  -0.635451    1.01233    1.11167   
H  0.858047   0.943145 -3.07762    0.0109606  -0.0649931  0.0455721 
H  3.0528     0.637801 -4.14751   -0.00387169  0.380457   0.477682  
H  4.89386    0.794342 -0.301414   0.557148   -0.0696438  0.21681   
H  2.71585    0.825003  0.769427  -0.110895   -0.0441728  0.494138  
H -2.67678    1.22886  -1.02235    0.555235   -0.079442  -0.131412  
H -4.80482    1.21222  -0.0657992 -0.369549   -0.104701  -0.535995  
36
Energy=-232.7941145 Properties=species:S:1:pos:R:3:forces:R:3
C -3.66604    2.86587   4.20119    0.574906   1.07853   -0.0784472 
N -3.7576     3.19493   2.78512   -0.616109   1.24463    1.22927   
C -4.85687    4.02442   2.33262    0.0587175  0.0852847 -0.0154728 
C -3.14326    2.32157   1.92254    0.595098  -1.86389   -1.2846    
C -3.69107    1.04724   1.68762   -1.11683    0.96353    0.296267  
C -3.10921    0.114581  0.873529  -0.0546201 -0.610326  -0.499221  
C -1.86964    0.325672  0.291316   0.518353   2.22425   -0.193249  
C -1.2059    -0.4084   -0.755687  -0.381832  -1.56831    0.225427  
C  0.0806879 -0.771594 -0.730351  -0.472003  -0.151973  -1.0205    
C  0.730805  -1.68817  -1.65636   -0.0296665  0.756248   0.346271  
C  0.0384108 -2.68002  -2.33901   -0.237257  -0.317567   0.00225761
C  0.705417  -3.61762  -3.09223   -0.762746  -0.79357   -0.117053  
C  2.07573   -3.54384  -3.27279    0.253908   1.30403    0.948553  
N  2.73542   -4.44787  -4.11375    0.0172651 -0.982408  -0.76091   
O  3.95214   -4.42249  -4.19698   -0.344512   0.0760146  0.091236  
O  2.01715   -5.22503  -4.74041    0.560629   0.256992   0.201321  
C  2.77885   -2.52377  -2.60764   -0.659498   0.344577   0.155549  
C  2.1168    -1.6065   -1.79281    0.203522  -1.28484   -0.872802  
C -1.28495    1.57859   0.562405   0.0661674  0.20655    0.139897  
C -1.91306    2.55585   1.29246   -0.277551  -0.0444446  1.53648   
H -4.35467    3.5249    4.72398   -0.238862  -0.260965   0.140267  
H -2.66732    3.25586   4.46159    0.0190658 -0.616869   0.513717  
H -3.78739    1.8244    4.54841   -0.0412367  0.336419  -0.562176  
H -5.32115    4.66725   3.10907    0.638325  -0.567412  -0.30652   
H -4.5441     4.64272   1.50503    0.624248   0.637986  -0.0940955 
H -5.62082    3.44672   1.86303   -1.15586   -0.859014  -0.0488171 
H -4.71327    0.910538  2.07388    0.612656  -0.348564  -0.0469887 
H -3.63585   -0.800243  0.670652  -0.0865679 -0.301191  -0.0110586 
H -1.85749   -0.822704 -1.50775   -0.165218  -0.167387  -0.149409  
H  0.712969  -0.301616 -0.0360861  0.733152   0.315945   0.900316  
H -1.03368   -2.75423  -2.22786    0.0595051 -0.047842   0.0274773 
H  0.171082  -4.49313  -3.48468    0.208893   0.585241  -0.0745881 
H  3.8293    -2.42711  -2.73939    0.591263  -0.106174  -0.137326  
H  2.68065   -0.865019 -1.27929    0.20844    0.36449    0.24433   
H -0.318117   1.87941   0.191217   0.118017  -0.423358  -0.325545  
H -1.34678    3.40424   1.62667   -0.0217628  0.535397  -0.399851  
36
Energy=-232.441563645 Properties=species:S:1:pos:R:3:forces:R:3
C -1.57723   -0.531763  -5.50904   0.738579   -1.11427   -1.30882  
N -0.798204  -1.43501   -4.67209   0.689441    0.201634  -0.211688 
C -0.519396  -2.79655   -5.08586  -0.486724    0.513154  -0.645988 
C -0.80727   -1.13419   -3.33283  -0.732679    0.354755   2.52591  
C -1.94938   -1.38972   -2.55213   0.198638   -1.10732   -1.12392  
C -2.04012   -1.07715   -1.22351  -0.286342    0.133067   0.870691 
C -1.03475   -0.386637  -0.565877  1.93802    -0.145481  -1.97015  
C -0.859827  -0.0710868  0.820724 -1.45177     0.400175   1.49285  
C -1.45436    0.974514   1.40478   0.44659    -1.97951    0.267824 
C -1.47984    1.17382    2.85515   0.520159    1.04746   -0.197918 
C -2.28683    0.519168   3.77678  -0.230046   -0.156844  -0.449884 
C -2.36239    0.948204   5.08121  -0.804799   -0.39352    0.480694 
C -1.56427    1.9821     5.53932   0.689467    0.289199  -1.5458   
N -1.58137    2.35372    6.88886  -0.391738   -0.0736704  1.3027   
O -1.00218    3.36567    7.24731  -0.147985   -0.327308  -0.228041 
O -2.19185    1.60276    7.64777   0.365546    0.549786  -0.224192 
C -0.723091   2.62984    4.61725  -0.0906953  -0.542712  -0.342118 
C -0.686704   2.24034    3.27911  -0.536599    0.0304624  1.70847  
C  0.0933701 -0.077158  -1.3512    0.125205   -0.203484  -0.128438 
C  0.231654  -0.480957  -2.65518  -0.836331    0.531605  -1.22984  
H -2.46187   -1.05645   -5.86114  -0.655827    0.122437   0.0532797
H -0.924956  -0.474144  -6.39705  -0.347247    0.701022  -0.166145 
H -1.84351    0.477222  -5.14713   0.511299   -0.912116   0.289321 
H -1.4044    -3.42549   -5.31579   0.122967    0.353168   0.120892 
H  0.126934  -2.76954   -5.9499   -0.0634046   0.165467  -0.895158 
H  0.103783  -3.31945   -4.39588   0.0268622  -0.0850444  1.11505  
H -2.71002   -2.01496   -3.04537   0.0718066   0.565513   0.42288  
H -2.90974   -1.38855   -0.673786 -0.264951    0.0182574  0.176681 
H -0.312332  -0.774431   1.42684   0.078671   -0.199232   0.0571721
H -1.92032    1.6855     0.788313 -0.683747    0.828763  -0.431827 
H -2.91115   -0.30021    3.45107  -0.00917867  0.0299976 -0.0471672
H -3.12616    0.537188   5.75484   0.576439   -0.0192984 -0.247046 
H -0.0833899  3.41531    4.93969   0.265518    0.461793   0.339501 
H -0.0623227  2.7698     2.59998   0.250629    0.192146  -0.349436 
H  0.946903   0.468673  -0.981632 -0.150604    0.0985596  0.553499 
H  1.01376   -0.0549574 -3.25433   0.554827   -0.328611  -0.0338429
36
Energy=-232.735884257 Properties=species:S:1:pos:R:3:forces:R:3
C -6.77203  -0.00914538 -0.874431    0.968449   0.5338     0.53076  
N -5.90102  -1.16931    -0.785815   -1.92886   -1.46703   -0.722457 
C -6.49602  -2.43236    -0.393477   -0.436514   0.378635  -0.0106384
C -4.55667  -0.981594   -0.58169     2.03383    0.889672   0.94853  
C -4.07507  -0.58685     0.679834   -1.29475   -0.957776   0.138008 
C -2.75456  -0.342904    0.940447    0.762369   0.218761   0.398561 
C -1.79576  -0.372204   -0.0595027  -1.48154   -1.08936   -1.85357  
C -0.368193 -0.27314     0.0021174   1.13339    0.831903   1.37261  
C  0.270754  0.895034    0.124544    0.470619  -1.48622    0.125741 
C  1.70544   1.03449     0.34232    -0.344342   0.489148  -0.556084 
C  2.44312   0.273853    1.24034    -0.215626  -0.175297   0.262438 
C  3.76049   0.569266    1.50227     0.213912  -0.523708   0.874174 
C  4.41866   1.56976     0.808275   -1.30087    0.0660616 -0.658997 
N  5.78493   1.7853      1.02297     1.09093    0.919062  -0.0388238
O  6.4223    0.958392    1.65383    -0.229239   0.206496  -0.180037 
O  6.26425   2.81868     0.559337   -0.116342  -0.61954    0.249204 
C  3.68449   2.32431    -0.123928   -0.438603  -0.489906   0.0521605
C  2.33239   2.07072    -0.3501      1.49539   -0.0879769  0.786079 
C -2.2743   -0.714353   -1.33978    -0.105735  -0.282867  -0.0352234
C -3.57916  -1.06153    -1.58338    -1.27859    0.981567   0.0531336
H -6.70432   0.393734   -1.88188    -0.346297  -0.0173903 -0.375816 
H -6.28033   0.751772   -0.244677   -0.613247   0.18526    0.136953 
H -7.82833  -0.143619   -0.581033    0.788501  -0.276835  -0.0815865
H -6.80108  -2.52204     0.669803    0.167483   0.214034  -0.248351 
H -7.35433  -2.61424    -1.02216    -0.743963   0.284405  -0.0527948
H -5.88935  -3.27177    -0.648818    1.07661   -0.381047   0.114214 
H -4.81581  -0.649674    1.49233     0.522655   0.407135  -0.238445 
H -2.45305  -0.136501    1.95134     0.120724   0.147626   0.24612  
H  0.193845 -1.19132     0.0557593   0.0292784 -0.221422  -0.0559583
H -0.284238  1.77728    -0.00307288 -0.474802   1.04503   -0.0247816
H  1.95945  -0.522585    1.78714    -0.0362466  0.0467834  0.0145067
H  4.2827    0.0766144   2.33332    -0.153827   0.017305  -0.600055 
H  4.16377   3.08768    -0.687584    0.406865   0.418484  -0.205007 
H  1.7973    2.67869    -1.03964    -0.280686   0.231362  -0.302566 
H -1.64963  -0.763313   -2.21752     0.519117   0.140285   0.217063 
H -3.92348  -1.12169    -2.59824     0.0199655 -0.576441  -0.279063 
36
Energy=-232.442142886 Properties=species:S:1:pos:R:3:forces:R:3
C -6.57855   1.36287   -0.988372  -1.27114    -0.928094    0.0589657 
N -6.12      0.415585   0.0194051 -0.778127   -0.240392    0.0263403 
C -6.88285   0.171945   1.22896    0.360299    0.294954   -0.0403724 
C -4.77233   0.154984   0.0108409  2.34904     0.0212913   0.10539   
C -3.85635   1.11998    0.467957  -1.18538     0.147587    0.885871  
C -2.50028   0.941451   0.448633   0.418006    0.432148    0.126836  
C -1.91982  -0.179767  -0.122319  -1.23204    -1.02906    -0.67552   
C -0.536626 -0.512732  -0.178268   0.856303    0.00181016  0.088791  
C  0.469593  0.354901  -0.0279137  1.06982    -0.381536    1.2583    
C  1.90026   0.0409329  0.214006  -1.34748    -0.363338   -1.58889   
C  2.84604   0.939434   0.690867  -0.36896     0.395316   -0.134874  
C  4.19045   0.714308   0.508598   0.713756    0.689592    0.13067   
C  4.64543  -0.45922   -0.0672631 -2.04766    -0.510742    0.0482033 
N  6.01765  -0.722034  -0.153449   2.04959     0.0424112  -0.715813  
O  6.533    -1.48119    0.650343  -0.493546    0.312479   -0.39659   
O  6.63255  -0.141989  -1.04677   -0.416148   -0.392198    0.698146  
C  3.6928   -1.38647   -0.525577  -0.25411     0.311532    0.687948  
C  2.32694  -1.13702   -0.399713   1.78814     0.170589    0.290559  
C -2.82584  -1.13051   -0.632583  -0.110312   -0.243598    0.190287  
C -4.18736  -1.00285   -0.520671  -0.748426    0.935651   -0.646757  
H -7.38497   1.94402   -0.548163   0.0629442   0.500996    0.00940554
H -7.08691   0.687999  -1.69793    0.144242    0.597063   -0.665563  
H -5.86562   2.02409   -1.51226   -0.0202462  -0.63677     0.67844   
H -7.22421  -0.866933   1.41836    0.395706    0.397309   -0.515077  
H -6.32752   0.521432   2.08599    0.675292   -0.274238    0.646927  
H -7.72666   0.823339   1.26797   -0.989567    0.257289   -0.433517  
H -4.31356   1.96814    1.00124    0.487777   -0.143476   -0.455621  
H -1.8708    1.68596    0.901263   0.157827    0.215124    0.0564923 
H -0.316168 -1.55677   -0.330588  -0.102463   -0.177082    0.125797  
H  0.234616  1.37564    0.0465651 -0.258095    1.20394     0.236658  
H  2.52067   1.85818    1.157     -0.00941779  0.0288611  -0.0553475 
H  4.91865   1.50519    0.73285   -0.354538   -0.460613    0.20881   
H  4.00805  -2.30611   -0.955738   0.300679   -0.455179   -0.294463  
H  1.63139  -1.84436   -0.783488  -0.199293   -0.228808   -0.226799  
H -2.52229  -2.04443   -1.11801    0.557476    0.0446642  -0.0166826 
H -4.8222   -1.65254   -1.09252   -0.19995    -0.535487    0.303054  
36
Energy=-232.824212446 Properties=species:S:1:pos:R:3:forces:R:3
C  3.28909   -0.426448  -3.60627   0.147201   0.207462    1.23863  
N  2.33986    0.650988  -3.38192   0.7841     0.414737   -2.1411   
C  2.78204    2.00654   -3.64344   0.264174  -0.13482    -0.260585 
C  1.27608    0.426306  -2.54402  -1.17286   -0.612267    1.77362  
C  1.45948    0.401426  -1.1494    1.02604    1.16454    -0.521537 
C  0.452213   0.142786  -0.260758  0.122541   0.223348    0.443326 
C -0.818353  -0.215619  -0.681781  0.533619   0.674541   -1.23751  
C -1.91126   -0.436208   0.203252 -0.920693  -0.61133     0.115371 
C -2.15394    0.112063   1.3984   -0.35248   -0.883484   -0.314725 
C -3.30436   -0.165446   2.24697   0.627256   0.226834   -0.143899 
C -4.53298   -0.57094    1.74174  -0.167731   0.10182    -0.26698  
C -5.63243   -0.682184   2.56038  -0.889996  -0.156396   -0.456049 
C -5.5266    -0.489115   3.92688   1.75993    0.535858   -0.351186 
N -6.63474   -0.687731   4.75885  -1.39935   -0.667065    0.939108 
O -7.04258    0.228489   5.45325   0.378368  -0.318406   -0.257621 
O -7.13577   -1.81065    4.73437   0.271893   0.816501   -0.0801659
C -4.27788   -0.107001   4.44845   0.0439672 -0.153957   -0.653051 
C -3.17313    0.0676454  3.61617  -1.44727   -0.248132    0.240964 
C -1.00116   -0.246616  -2.07849  -0.331361  -0.060461    0.112497 
C -0.0224592  0.113834  -2.96999   1.24421   -0.803286   -0.196733 
H  2.78032   -1.38618   -3.56256  -0.210789  -0.00762748 -0.357845 
H  3.91504   -0.409946  -2.69783   0.734883  -0.350096   -0.330122 
H  3.91065   -0.358465  -4.51675  -0.592432   0.277318    0.452418 
H  3.88194    2.15138   -3.67341  -0.58742   -0.400243    0.121737 
H  2.35611    2.354     -4.57236   0.114294  -0.0311161  -0.97822  
H  2.36102    2.71205   -2.96311  -0.135561   0.289589    1.16155  
H  2.43966    0.771633  -0.810326 -0.449446  -0.495949    0.118124 
H  0.650557   0.233918   0.791748  0.0765692 -0.138066    0.255709 
H -2.61478   -1.14217   -0.207231 -0.422841  -0.0745827  -0.0227145
H -1.42126    0.740844   1.81128   0.718853   0.807908    0.517058 
H -4.64251   -0.742027   0.680618 -0.0269204  0.0761809   0.0469552
H -6.63039   -0.834243   2.12791   0.529974  -0.241579    0.202166 
H -4.15728    0.0312417  5.49558  -0.0715352  0.108295    0.596434 
H -2.24981    0.386409   4.03722   0.437684   0.124763    0.151178 
H -1.92955   -0.521498  -2.55342  -0.362534  -0.11813     0.438642 
H -0.153687  -0.113645  -4.01074  -0.274348   0.457303   -0.355447 
36
Energy=-233.771616245 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0314199 -5.52988   0.183397   0.950235   0.145801  -0.370288  
N  1.00618   -4.76534   0.949546  -0.718138  -0.407763  -0.192579  
C  1.64087   -5.40486   2.0612    -0.273821  -0.888479  -0.0770071 
C  1.22482   -3.43952   0.746851   0.136152   1.04383    0.664837  
C  1.25198   -2.86546  -0.527943   0.0531057 -0.988647   0.00113712
C  1.46384   -1.5384   -0.720118  -0.405824   0.605765  -0.76038   
C  1.6211    -0.658135  0.339826  -0.0863429  0.901136   0.317092  
C  1.63742    0.787841  0.201821   0.209383  -0.0994277  0.22321   
C  1.29414    1.53138  -0.863212  -0.338756  -0.042459  -0.906307  
C  1.23152    2.98268  -0.948854  -0.0545289 -0.452664  -0.566814  
C  1.7268     3.82371   0.0409578  0.227239   0.370622   1.00881   
C  1.73951    5.19494  -0.124874  -0.296997  -0.345534   0.18454   
C  1.20864    5.76159  -1.27139   -0.214778   0.0356808 -0.425216  
N  1.25057    7.17836  -1.42676    0.682267   0.281315   0.246317  
O  1.91532    7.84473  -0.648776  -0.094353  -0.402562   0.255837  
O  0.678641   7.66821  -2.36771   -0.656696   0.133104  -0.739694  
C  0.65247    4.96261  -2.27733    0.191174  -0.951768   0.876668  
C  0.675369   3.57978  -2.10552    0.576625   1.08863    0.519214  
C  1.62074   -1.20414   1.6315     0.0450911 -0.138213   0.242705  
C  1.43685   -2.54684   1.83915   -0.508878  -0.477911  -0.326686  
H -0.68971   -5.96417   0.848414  -0.355432  -0.3334     0.485376  
H  0.515967  -6.34201  -0.39053   -0.0915683  0.240631   0.199133  
H -0.512567  -4.89678  -0.511683   0.14517    0.158224  -0.00985962
H  2.15171   -4.65824   2.61736    0.57308    0.340353   0.494467  
H  0.978313  -5.95551   2.75022   -0.172411   0.253184  -0.341634  
H  2.36647   -6.12841   1.6816     0.13137   -0.152473   0.0107756 
H  1.15878   -3.50598  -1.38875   -0.140012  -0.119696  -0.0900386 
H  1.39557   -1.17523  -1.74288    0.253189   0.0989972  0.233786  
H  1.91995    1.30958   1.10783   -0.0519787 -0.0289985  0.0762216 
H  1.00207    1.03893  -1.8063     0.094269   0.150418   0.582919  
H  2.08199    3.42844   1.00606   -0.10514    0.117355  -0.715233  
H  2.06583    5.86451   0.648588   0.272635   0.020096   0.151766  
H  0.173481   5.36905  -3.13966    0.0236231  0.36561   -0.272742  
H  0.304311   3.00952  -2.91687   -0.29645   -0.683261  -0.325368  
H  1.7052    -0.591376  2.52616    0.0299089  0.1459    -0.368621  
H  1.27674   -2.88788   2.86086    0.267587   0.0166014 -0.28634   
36
Energy=-231.66686572 Properties=species:S:1:pos:R:3:forces:R:3
C  0.392204  -3.58709    4.49904    0.477929   0.438155    0.113914  
N  1.50264   -2.81289    3.96125   -0.543609  -0.360779    0.546643  
C  2.69181   -2.68108    4.74641   -0.463973   0.15143     1.2087    
C  1.41209   -2.09108    2.81343    0.192344   1.2614     -0.734387  
C  0.731236  -2.55352    1.68296    0.592332  -0.59466     0.892056  
C  0.639855  -1.82196    0.543054  -0.914559   1.15122    -1.79596   
C  1.17738   -0.547589   0.442491   0.354523   4.21764     1.48      
C  1.02947    0.89183   -0.253821  -1.04625   -3.79378    -2.65822   
C  1.55238    0.862566  -1.49104    0.431954  -0.272282   -0.959405  
C  1.22983    1.68401   -2.6493     1.05246    0.709368    0.0934707 
C  0.121929   2.52353   -2.66049   -0.872741   0.187094    0.270387  
C -0.102097   3.39965   -3.70461   -0.0178749 -0.308617   -0.217864  
C  0.756301   3.42068   -4.79095    0.616959  -0.286417    0.432444  
N  0.507221   4.36623   -5.8291     0.644639   1.10173    -0.943615  
O  0.903144   5.51599   -5.71731   -0.160997  -0.598225    0.631659  
O -0.0252229  3.96368   -6.83255   -0.45691   -0.523132   -0.348579  
C  1.85942    2.56108   -4.85262   -0.788826  -0.263519    0.869792  
C  2.08589    1.70505   -3.77643   -0.872632   0.899112   -0.0676088 
C  1.88581   -0.0617922  1.55095    0.392105  -0.911257    1.25038   
C  2.01097   -0.801466   2.69855   -0.234437  -0.676699    0.776775  
H -0.37953   -3.66844    3.7583    -0.371123   0.102322   -0.291474  
H -0.0343697 -3.11133    5.40204    0.18861   -0.0643749  -0.253117  
H  0.698621  -4.59693    4.75634    0.214235  -0.154794    0.0969964 
H  3.51314   -3.03624    4.17458    0.955666  -0.296286   -0.46737   
H  2.93252   -1.66482    5.10168   -0.289768  -0.181764   -0.136487  
H  2.57902   -3.3041     5.63705    0.103856   0.00875637 -0.0556643 
H  0.314342  -3.54647    1.69702   -0.130126  -0.0728429  -0.00851288
H  0.0292826 -2.23573   -0.25607    0.159074   0.182204   -0.108734  
H  0.28327    1.6477    -0.0423212  0.180569  -0.487293    0.694902  
H  2.3171     0.109609  -1.74694   -0.533726   0.155693    0.31744   
H -0.636045   2.48534   -1.86185    0.617874   0.00970095 -0.372386  
H -0.979608   4.01609   -3.75953   -0.144808   0.19052     0.267123  
H  2.49965    2.50251   -5.70404    0.194182   0.23397    -0.321317  
H  2.96552    1.11833   -3.8329     0.466613  -0.609987    0.22351   
H  2.31557    0.936973   1.57923   -0.141274  -0.193866   -0.182839  
H  2.42157   -0.310667   3.57966    0.147711  -0.349759   -0.242656  
36
Energy=-232.347309648 Properties=species:S:1:pos:R:3:forces:R:3
C  4.35808   4.6763     1.44273  -0.473995   0.253916   0.28795  
N  3.2179    4.00256    2.04913   0.501613   1.31528   -0.227777 
C  2.82362   4.42214    3.35934  -0.596223   0.151814   0.163242 
C  2.61234   2.92479    1.48487  -0.544585  -1.16814    0.20871  
C  2.38858   2.81964    0.108555  0.22739    0.927618   0.609802 
C  1.78936   1.73551   -0.446893 -0.402827  -1.49449   -1.26795  
C  1.40198   0.640851   0.311217  0.285782  -2.58232    2.51432  
C  0.98292  -0.816665   0.164551 -0.377405   1.42413   -3.49955  
C  0.138359 -1.02564   -0.859183 -2.26899    0.15832   -0.538064 
C -0.471557 -2.26666   -1.38288   2.17265   -0.57349    0.477741 
C -1.67308  -2.47514   -2.05013  -0.658658   0.773577   0.163804 
C -1.93503  -3.66663   -2.69797   0.0648766 -0.237909   0.502542 
C -1.01512  -4.70053   -2.65083   0.71053    0.43006    0.0638948
N -1.3061   -5.89572   -3.37278   0.760568  -1.21606   -0.620704 
O -0.659192 -6.18155   -4.36828  -0.0318111  0.710271   0.398356 
O -2.13709  -6.6363    -2.91079  -0.777653  -0.0521445  0.380239 
C  0.189098 -4.56036   -1.95098  -0.645939   0.858114   0.115319 
C  0.448785 -3.34078   -1.32853  -1.15385   -0.936945  -0.937217 
C  1.59222   0.722489   1.69819   0.563561   1.03425    0.680033 
C  2.16968   1.8235     2.27619   0.683551   0.753594   0.110199 
H  5.08046   3.94804    1.12858   0.503239  -0.452198  -0.141012 
H  4.84375   5.37104    2.15349  -0.429055  -0.447622  -0.254956 
H  4.06405   5.23855    0.561089 -0.0971557  0.276682  -0.161303 
H  3.40253   3.86445    4.05328   0.493825  -0.398402   1.24377  
H  2.93554   5.49317    3.59874   0.161582  -0.33221   -0.624418 
H  1.76699   4.18048    3.49804   0.0200086 -0.0161756  0.0654099
H  2.64822   3.65064   -0.52546   0.168038   0.0231765 -0.0879777
H  1.72466   1.71485   -1.53224  -0.216218  -0.160711   0.113035 
H  1.44641  -1.68429    0.617648  0.0619826  0.751317   0.491007 
H -0.356605 -0.168832  -1.34715   0.508032  -0.0937651  0.357929 
H -2.47212  -1.71663   -2.04537   0.641113  -0.235963  -0.0490014
H -2.8775   -3.86846   -3.17131  -0.180853   0.229439  -0.187347 
H  0.887326 -5.35885   -1.83637   0.18648   -0.37338   -0.22705  
H  1.39709  -3.25364   -0.865597  0.476573   0.287795   0.409648 
H  1.34988  -0.0965646  2.37157  -0.0401773  0.0969992 -0.348091 
H  2.44592   1.76194    3.32773  -0.296001   0.315564  -0.184525 
36
Energy=-230.944852404 Properties=species:S:1:pos:R:3:forces:R:3
C  4.60683     1.04182    4.63647  -0.0622562 -0.64292   -0.0660971
N  4.12079    -0.121106   3.90637   0.431346   0.346198   0.691344 
C  4.79755    -1.36583    4.10956  -0.194354  -0.44786   -0.465133 
C  3.14463    -0.0462068  2.96394  -0.496558  -0.456289  -1.24345  
C  2.01853     0.770351   3.10717   0.514168  -0.585612   0.94036  
C  1.05202     0.844194   2.15674  -1.09704    1.13619   -1.35026  
C  1.14282     0.148548   0.960533  2.19164    0.631679  -4.72985  
C  0.998011    0.589531  -0.712792 -3.38911   -0.798847   3.72858  
C  0.468305   -0.328599  -1.53828   1.37369   -0.0787876  0.200771 
C -0.37296    -0.0566589 -2.70555  -0.835671  -0.198881  -0.230677 
C -0.00891451  0.368665  -3.97792   0.811322   0.437826  -0.0126447
C -0.939667    0.466536  -4.99383  -0.283884   0.139385   0.180852 
C -2.27268     0.186288  -4.7449    0.182138  -0.384449   0.507604 
N -3.19561     0.270694  -5.82872  -0.887817  -0.721238  -0.823712 
O -3.11387    -0.512496  -6.76207   0.661056   0.234535   0.517848 
O -4.08497     1.07951   -5.74337  -0.348878   0.643953   0.341899 
C -2.70055    -0.198439  -3.46877   1.09475    0.418574  -0.0796149
C -1.74257    -0.320288  -2.46393   0.145843   0.129249  -1.37555  
C  2.24916    -0.696813   0.79343   0.591002  -0.496534   0.778052 
C  3.21837    -0.803507   1.75728   0.359455   0.247111   0.697373 
H  4.19418     1.93358    4.20591  -0.150575   0.396032  -0.330022 
H  5.71032     1.11111    4.60123  -0.401277  -0.1817    -0.0827064
H  4.29847     1.01506    5.67765   0.0157242 -0.112456   0.340801 
H  5.83004    -1.14747    4.22787   1.14644   -0.0768495  0.158563 
H  4.47629    -1.98696    4.96275  -0.259176   0.523478   0.0237607
H  4.66032    -1.97399    3.2121    0.174254  -0.0990934  0.322828 
H  1.88477     1.3151     4.02658   0.021804   0.106418   0.100517 
H  0.252084    1.56088    2.32723  -0.0504728 -0.133214  -0.196252 
H  0.701015    1.62146   -0.853489  0.322096   0.0589362  0.087    
H  0.74647    -1.39074   -1.43008  -0.59041    0.455552   0.239822 
H  1.02177     0.684672  -4.20516  -0.516093  -0.366368   0.295797 
H -0.690489    0.84533   -5.96721   0.292498  -0.100344  -0.186652 
H -3.72774    -0.35395   -3.22602  -0.390787  -0.134686  -0.155263 
H -2.09695    -0.675667  -1.53157   0.0915173 -0.103649   0.792015 
H  2.42414    -1.2581    -0.121643 -0.165544   0.2524     0.203034 
H  4.13239    -1.33884    1.50468  -0.300843  -0.0377413  0.179064 
36
Energy=-231.565643312 Properties=species:S:1:pos:R:3:forces:R:3
C  6.58819   -0.0607227 -1.81032   -0.494713  -0.716731   0.47208  
N  5.39828   -0.598513  -2.45573    0.870168  -0.0735327  0.0273397
C  5.45949   -0.860132  -3.86159   -0.642122  -0.0474222 -0.306454 
C  4.21234   -0.742842  -1.80813   -1.39707    0.0413454  0.018159 
C  4.1242    -1.18674   -0.485038   0.912987  -0.510814  -0.662837 
C  2.93512   -1.32076    0.156083  -0.219572  -0.0510312  0.898739 
C  1.733     -0.981262  -0.446191  -0.731313   4.04978    1.69887  
C  0.717289  -0.307401   0.647475  -0.684193  -2.88025   -2.42444  
C -0.0375101  0.776202   0.894606   2.28402   -0.0863366 -0.467705 
C -1.28007    0.80479    1.6691    -0.953384   0.0224684 -0.50893  
C -1.46424    0.806368   3.04693    0.72225   -0.348685   0.47219  
C -2.72128    0.950002   3.60118   -0.147164  -0.19883   -0.169505 
C -3.83471    1.04664    2.78365   -0.058853   0.308501  -0.80178  
N -5.1201     1.2552     3.36621   -0.902047  -1.0283     0.129939 
O -6.08732    0.704742   2.86353    0.414925   0.20725   -0.451046 
O -5.19805    1.88294    4.39204    0.38244    0.563217   0.491117 
C -3.70989    1.00073    1.39013    1.09049   -0.30455    0.457089 
C -2.43088    0.885175   0.848802  -0.525117   0.280461   1.28712  
C  1.78346   -0.552945  -1.78056   -0.377886   0.288059   0.156892 
C  2.97473   -0.440511  -2.4499     0.831677  -0.107206   0.183378 
H  7.42191   -0.123003  -2.48257    0.352575  -0.196598  -0.304773 
H  6.83515   -0.621372  -0.889228  -0.0709334  0.221168  -0.370513 
H  6.46226    0.986408  -1.55046   -0.207168   0.237206   0.133401 
H  6.06308   -0.102694  -4.2971     0.538936   0.657149  -0.768889 
H  5.85229   -1.84035   -4.1807     0.068536   0.047924   0.576684 
H  4.44562   -0.785158  -4.2623     0.3266    -0.0976568 -0.19995  
H  5.02473   -1.48682    0.0238422  0.148641   0.0945308  0.0882656
H  2.97432   -1.60364    1.20539   -0.250652   0.0273178 -0.121586 
H  0.329665  -1.27004    0.957254  -0.666611   0.0591741  1.12631  
H  0.321915   1.77596    0.597076  -0.316745  -0.466642  -0.183561 
H -0.622174   0.647522   3.7394    -0.340478   0.214894  -0.571866 
H -2.89197    0.898275   4.66006    0.157014   0.180431   0.242022 
H -4.55124    1.00246    0.734094  -0.436133   0.161029  -0.0270101
H -2.37414    0.919327  -0.207979   0.403685  -0.135785  -0.690328 
H  0.898549  -0.234947  -2.32722   -0.0205258 -0.0202133  0.40711  
H  2.97029    0.0547754 -3.41969   -0.0622578 -0.391326   0.164466 
36
Energy=-231.626777844 Properties=species:S:1:pos:R:3:forces:R:3
C  5.46585   3.57978   1.20807    -0.648609  -0.210695    -0.209709 
N  5.18702   2.86532  -0.030268    0.125004   0.859291     0.285457 
C  5.7614    3.35308  -1.24684     0.0123955  1.14313      0.161053 
C  4.2905    1.84706  -0.108281   -1.05192   -0.551215    -0.631174 
C  4.16316   0.875692  0.889521    1.17567    0.416942    -0.136349 
C  3.25935  -0.133806  0.8062     -0.403431  -0.632876     0.678113 
C  2.37147  -0.23979  -0.253758   -3.98286    1.75222      1.57654  
C  0.897702 -0.758448  0.268454    2.40364   -1.72692     -2.78063  
C -0.415928 -0.483178  0.208523   -0.719609   2.40331      0.545726 
C -1.6507   -1.29757   0.283387    2.24704   -1.81742     -0.21101  
C -2.95712  -0.909819  0.00906384 -0.265564   1.0412       0.162315 
C -3.95173  -1.84437  -0.203831    0.165341   0.0432836    0.533714 
C -3.67     -3.19597  -0.09789     0.415824  -0.4263       0.166123 
N -4.70224  -4.14936  -0.340349   -0.849517   0.316165    -0.368305 
O -5.86539  -3.77915  -0.305403    0.241542   0.326794     0.207564 
O -4.394    -5.27523  -0.640093    0.581006  -0.70876      0.0533224
C -2.38192  -3.63897   0.224879    0.226325   1.17875      0.169435 
C -1.38487  -2.68241   0.406981   -1.69922   -0.491098    -0.453635 
C  2.48651   0.705887 -1.28284    -0.451819   0.000807573 -0.0571986
C  3.41412   1.71389  -1.22595     0.709744   0.359938     0.412039 
H  6.12313   2.99279   1.81989     0.405094  -0.365942     0.55127  
H  4.53856   3.77938   1.77729     0.297987  -0.12033     -0.285599 
H  5.96261   4.52719   1.01961    -0.118353   0.0204538   -0.218531 
H  6.1181    2.52302  -1.80495     0.369196  -0.719237    -0.661291 
H  5.09522   3.94524  -1.89682    -0.0665503 -0.0661872    0.25747  
H  6.60318   4.00093  -0.990318    0.0163193 -0.105097    -0.107922 
H  4.84312   0.895706  1.72451     0.0180397  0.136318     0.173968 
H  3.18682  -0.797503  1.6646     -0.152498  -0.0510157   -0.213685 
H  1.19403  -1.79964   0.236913   -0.633024  -0.706824     0.709116 
H -0.760003  0.564605  0.240058    0.633937  -0.000320281 -0.461436 
H -3.25105   0.151924 -0.00211261  0.389742  -0.524803    -0.150508 
H -4.97694  -1.56689  -0.36191    -0.119257   0.200313    -0.206889 
H -2.14705  -4.66769   0.382453   -0.146772  -0.437011    -0.140092 
H -0.41208  -3.06056   0.585443    0.652292   0.0640011    0.256987 
H  1.81566   0.72421  -2.13879    -0.108773  -0.214613     0.341397 
H  3.34581   2.51233  -1.96327     0.331642  -0.386257     0.0523516
36
Energy=-231.807562937 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66222   1.23444    0.771666  -0.654632  -0.5781     0.0505244 
N  6.0811    0.292273  -0.175057  -0.0165412 -0.208305   0.555287  
C  6.87613  -0.156005  -1.27763   -0.249325   0.818512  -0.835248  
C  4.77624  -0.0846045 -0.130673  -1.31563   -0.200808  -0.598983  
C  4.10356  -0.335109   1.06938    1.18647   -0.31018    0.00117735
C  2.79758  -0.704056   1.10407   -0.322416   0.0364089  0.654216  
C  2.03326  -0.811313  -0.0480653 -1.48317    3.41077    0.82572   
C  0.524454 -0.468498   0.286742   0.154457  -2.46726   -2.21762   
C -0.437095  0.468315   0.233881   1.8623     1.29976   -0.299901  
C -1.89341   0.406454   0.11022   -0.369896  -1.09168    1.36816   
C -2.48513  -0.340572  -0.901793   0.0854593 -0.310716  -0.834926  
C -3.8421   -0.598603  -0.901497  -0.0989961  0.365202  -0.0704097 
C -4.65006  -0.0703773  0.091276   0.171929   0.233812   0.82513   
N -6.0397   -0.391926   0.115398  -0.936984   0.808172  -0.474516  
O -6.84016   0.492998   0.374996   0.534529   0.0717222  0.36757   
O -6.38741  -1.49657   -0.218225   0.253646  -0.796261  -0.126311  
C -4.11232   0.729685   1.10632    0.934667  -0.0296598 -0.943145  
C -2.73693   0.95456    1.10609   -0.562828  -0.649343  -0.76113   
C  2.68263  -0.587903  -1.27075   -0.785012   0.104954  -0.0229247 
C  4.00856  -0.242953  -1.32255    0.815159   0.229729   0.582387  
H  7.69804   0.999645   0.922815   0.573546  -0.240761   0.137377  
H  6.14524   1.19437    1.74883    0.203641  -0.0287125 -0.601017  
H  6.61455   2.2542     0.400593  -0.155186   0.279158  -0.182516  
H  7.82238  -0.458805  -0.902611   1.02505   -0.318894   0.251622  
H  6.46842  -0.978217  -1.88974   -0.210097   0.320768   0.714623  
H  7.01244   0.694885  -1.94959    0.350262   0.0550153 -0.411384  
H  4.65456  -0.289613   1.99365    0.066022   0.123846   0.135046  
H  2.34412  -0.8063     2.08718   -0.138399  -0.088142  -0.237823  
H  0.215081 -1.50627    0.272728  -1.30381   -0.298701   0.386985  
H -0.164465  1.53729    0.248211   0.395935  -0.335884  -0.0383215 
H -1.90077  -0.711394  -1.75902   -0.136872   0.157277   0.704394  
H -4.32723  -1.12547   -1.70156    0.0765332 -0.307389  -0.128653  
H -4.71482   1.20855    1.84518   -0.380292  -0.0725127  0.245034  
H -2.36178   1.50999    1.92581    0.592464   0.40995    0.39173   
H  2.16097  -0.617567  -2.2247    -0.224808   0.0175005  0.331336  
H  4.41417   0.0821597 -2.27942    0.0628184 -0.409247   0.256519  
36
Energy=-231.021158146 Properties=species:S:1:pos:R:3:forces:R:3
C -1.4299     4.9694     1.29897   -0.514699    0.0374233   -0.739274  
N -1.92434    3.72061    0.735302  -0.182164    0.942362    -0.290801  
C -3.32309    3.44362    0.858868  -0.180187   -0.529233    -0.24568   
C -1.10299    2.77012    0.216995   0.25821    -1.16569     -0.163033  
C  0.0198636  3.08284   -0.555523  -0.870533    0.631148    -0.222853  
C  0.83886    2.12646   -1.06297    1.28843    -0.186498    -0.249199  
C  0.640012   0.777844  -0.808469   2.80823    -2.2451       3.95026   
C  2.02865   -0.122869  -0.348104  -2.49889     0.363296    -3.96655   
C  2.23      -1.30288    0.261836  -1.09764    -0.500547     2.26396   
C  3.1969    -2.41445    0.114545   0.881253    1.90878     -1.96346   
C  3.00042   -3.74682    0.458807  -0.664661   -0.0491406    0.891231  
C  3.82165   -4.74228   -0.0337236  0.389763    0.286269     0.153382  
C  4.89437   -4.41937   -0.847619  -0.377364    0.682505    -0.250634  
N  5.69222   -5.48247   -1.36457    0.77412    -0.549926    -1.31911   
O  5.4044    -6.00033   -2.43236   -0.49256     0.468221     0.550536  
O  6.68815   -5.77814   -0.753709   0.365825   -0.0422112    0.692789  
C  5.16624   -3.08818   -1.1847    -0.74487    -0.0895011    0.814806  
C  4.30935   -2.1005    -0.702523   0.259822   -1.65278     -0.114072  
C -0.489616   0.427869  -0.0548069 -0.214712   -0.0688694    0.188927  
C -1.34164    1.38145    0.439674  -0.188802    0.713693     0.0546832 
H -1.10475    4.80535    2.30805    0.141442   -0.0744681    0.762478  
H -2.21371    5.75001    1.30344    0.271656   -0.492656    -0.131044  
H -0.575692   5.34501    0.742985  -0.00741856  0.0183863   -0.139791  
H -3.56738    3.51943    1.88954   -0.674313    0.000677516  1.09484   
H -4.01949    4.08374    0.291239   0.609299    0.195999    -0.0353437 
H -3.49819    2.41847    0.523427  -0.1322      0.213876     0.0337039 
H  0.209293   4.11347   -0.804235   0.075501    0.138283     0.0357809 
H  1.72553    2.47104   -1.58993   -0.02438    -0.247789     0.00993877
H  2.60564    0.0854233 -1.24062    0.841372   -0.0303097    0.140848  
H  1.66406   -1.55318    1.17523   -0.64756     0.314043    -0.541991  
H  2.21415   -4.04662    1.16995    0.261232    0.329763    -0.524409  
H  3.72161   -5.76935    0.263181  -0.328475   -0.157768     0.0435461 
H  6.0228    -2.79872   -1.75105    0.288678   -0.131358    -0.340068  
H  4.51156   -1.11507   -1.03298   -0.0593103   0.729424     0.0728949 
H -0.71245   -0.59975    0.223346   0.389516    0.128523    -0.13001   
H -2.10019    1.06649    1.15467   -0.00361807  0.111177    -0.387296  
36
Energy=-230.812709854 Properties=species:S:1:pos:R:3:forces:R:3
C -3.35853   2.49925    2.7185     0.701073   -0.117621 -0.178552  
N -2.73614   1.18354    2.66187   -0.232894    0.63801   0.611313  
C -3.01712   0.247268   3.707     -0.15624     0.697596  0.903598  
C -1.78795   0.855339   1.74541    1.27818    -0.562111 -0.222234  
C -1.85469   1.26602    0.41039   -0.993218   -0.270714  0.641585  
C -0.898659  0.93933   -0.496358   1.43254     0.600998 -1.38876   
C  0.230638  0.215151  -0.145172   4.80313     0.809947  2.06699   
C  1.93729   0.428636  -0.368845  -3.28545    -1.31312  -3.26983   
C  2.65927  -0.686859  -0.567369   0.103849   -1.90102   1.05128   
C  3.85219  -1.06238   -1.35573    0.490237    2.75952  -0.0814489 
C  3.9345   -2.16239   -2.20163   -0.54337    -0.859097  0.384379  
C  4.92922  -2.25968   -3.15506    0.311226    0.104792  0.365081  
C  5.89875  -1.27572   -3.25123   -0.490592    0.554744  0.33102   
N  6.88528  -1.39869   -4.27373    0.765876    0.763677 -1.17484   
O  6.64272  -1.01467   -5.40726   -0.557966   -0.23477   0.63791   
O  7.97107  -1.81155   -3.95271    0.438794   -0.416327  0.49494   
C  5.89065  -0.171562  -2.3908    -0.636829   -0.862219  0.307258  
C  4.86238  -0.0757846 -1.45498    0.37648    -0.834437 -1.24357   
C  0.318651 -0.231099   1.18135   -0.809645   -0.230643  0.670582  
C -0.653679  0.0666811  2.10095   -0.80503     0.35433   0.402878  
H -4.17688   2.53842    2.02593   -0.576593    0.168637 -0.529189  
H -2.63873   3.29834    2.45952   -0.20705    -0.39987   0.0932429 
H -3.762     2.70836    3.70509    0.178736   -0.13131   0.130219  
H -3.15251  -0.711138   3.27016   -0.127509   -0.985703 -0.291824  
H -2.25573   0.160313   4.50052    0.0189132   0.200688 -0.186001  
H -3.94493   0.552045   4.1973     0.00983347 -0.132299 -0.0408209 
H -2.72159   1.81111    0.0767482 -0.0720086   0.133071 -0.00537462
H -1.00238   1.36534   -1.49152    0.180928   -0.162285  0.00350178
H  2.1889    1.30081   -0.959519  -0.126978    0.193868  0.240908  
H  2.43672  -1.59671    0.0156183 -0.904657    0.254691 -0.380018  
H  3.23883  -3.01169   -2.10917    0.178013    0.669705 -0.0287268 
H  5.04365  -3.12525   -3.78015   -0.290471   -0.17149  -0.145637  
H  6.66012   0.567468  -2.39157    0.302086    0.227164 -0.264019  
H  4.85571   0.805358  -0.867855  -0.239745    0.409243  0.614769  
H  1.17964  -0.777866   1.5592    -0.178574    0.190451 -0.25509   
H -0.452358 -0.158065   3.14727   -0.33507    -0.146095 -0.265518  
36
Energy=-233.080535569 Properties=species:S:1:pos:R:3:forces:R:3
C -0.347167 -4.39571  -3.27631    0.591995   0.168468   0.784547  
N -0.904404 -3.92749  -2.0146     0.376158  -0.74232   -0.192185  
C -2.12009  -4.51838  -1.54366   -0.674921   0.758854   0.0496626 
C -0.387068 -2.87501  -1.32805   -0.218744   1.18501    0.682158  
C  0.988709 -2.65642  -1.20625   -0.333739  -0.87426   -0.327084  
C  1.49613  -1.59783  -0.524459   0.911591   0.738007  -0.025109  
C  0.68053  -0.638523  0.0565706 -0.710523   0.954567   0.197885  
C  1.09811   0.626292  0.64097    0.770435   0.241823  -0.0928547 
C  2.35009   1.11365   0.641529   1.18496   -1.19362    0.843449  
C  2.87067   2.31515   1.31771   -1.21442    1.06452   -1.32761   
C  3.88171   2.47181   2.25877    0.18268   -0.960584   0.354828  
C  4.34434   3.72478   2.61089   -0.479925   0.177187   0.0809547 
C  3.76839   4.85815   2.0621    -0.258764  -0.412276  -0.729377  
N  4.30599   6.12913   2.42228    0.268971   1.50228   -0.557746  
O  5.09582   6.6921    1.68037   -0.247459  -0.820722   0.0253269 
O  3.88454   6.64687   3.42566   -0.259321  -0.109716   0.754656  
C  2.71385   4.75779   1.14697    0.352985  -0.899768   0.483135  
C  2.28043   3.48467   0.781478   1.0961     0.768863   0.979304  
C -0.704827 -0.838857 -0.0282914 -0.238692  -0.191673  -0.11888   
C -1.23103  -1.91894  -0.688822   0.101539  -0.524457  -0.74558   
H -0.936351 -5.21058  -3.65013   -0.2187    -0.410906  -0.0685927 
H  0.695909 -4.74253  -3.15207   -0.362126   0.100461  -0.0636509 
H -0.360974 -3.61572  -4.03215    0.0526517  0.302295  -0.0430275 
H -2.2719   -5.42173  -2.08089   -0.294743  -0.815885  -0.344663  
H -2.19174  -4.7418   -0.465751   0.574041   0.242553  -0.295794  
H -2.93233  -3.82421  -1.7728    -0.509264  -0.173513   0.00834484
H  1.66909  -3.38267  -1.61806    0.06619   -0.0256926 -0.187553  
H  2.57631  -1.47403  -0.546651  -0.175472   0.0500418  0.273922  
H  0.316504  1.25076   1.05573   -0.0497348 -0.15935    0.108988  
H  3.17577   0.50838   0.230275  -0.494863   0.0918925  0.173808  
H  4.31417   1.60701   2.7869    -0.248887   0.358365  -0.533186  
H  5.08464   3.87042   3.37495    0.280138  -0.214555   0.0457652 
H  2.20232   5.60981   0.758834   0.0587902  0.441004  -0.142266  
H  1.52593   3.45135   0.0393245 -0.557186  -0.368398  -0.378298  
H -1.42476  -0.126425  0.368148   0.39286    0.0250029  0.0500125 
H -2.30498  -1.93358  -0.868359   0.285396  -0.273493   0.27671   
36
Energy=-233.267202793 Properties=species:S:1:pos:R:3:forces:R:3
C  6.61193    1.34676   -0.479627   0.391615   0.95826    -0.405291   
N  6.06598    0.0809202 -0.126159   2.34795   -0.928696    0.310815   
C  6.95656   -0.731603   0.655606   0.758853  -0.486824   -0.175486   
C  4.73786   -0.163655  -0.0883394 -1.93831    0.723836    0.0984108  
C  3.90696    0.80982    0.540763  -0.487771  -1.52046    -0.599488   
C  2.54232    0.697209   0.473207  -0.178198  -0.0501363  -0.519716   
C  1.92704   -0.351547  -0.242386  -0.292751  -0.591842    0.527422   
C  0.482175  -0.516813  -0.242781  -0.107974   0.088533   -0.235985   
C -0.433604   0.475891  -0.114101   1.4844     0.171899   -0.122215   
C -1.81662    0.329526   0.0270541 -2.50619   -1.03412     0.0551094  
C -2.47842   -0.889222   0.373233  -0.381661   0.49301     0.232229   
C -3.86463   -0.99553    0.482178   1.24378    1.5229     -0.290593   
C -4.66176    0.142532   0.233328   0.995627  -0.288949   -0.512338   
N -6.06676   -0.0298394  0.257779  -0.1597     0.854833    0.391744   
O -6.44576   -1.17945    0.396563  -0.714259   0.281813   -0.13971    
O -6.77878    0.977292   0.197174   0.476672  -1.1209     -0.0775934  
C -4.0395     1.34131   -0.155764  -0.643698  -0.284733   -0.185415   
C -2.67304    1.41462   -0.235921   0.386575   0.674256    0.00659917 
C  2.74686   -1.37566   -0.754969   0.791734   1.27921     0.212037   
C  4.1324    -1.2512    -0.743739  -0.332627   0.431395    0.150845   
H  6.9676     1.30537   -1.51809    0.244526  -0.122592   -0.0588695  
H  7.49032    1.71757    0.129577  -1.20769   -0.501962   -0.234077   
H  5.79211    2.05303   -0.5114     0.0812676  0.570617    0.272935   
H  6.56621   -1.72876    0.795103  -0.230983  -0.281747   -0.100249   
H  7.9661    -0.827141   0.210549  -0.489131   0.0911844  -0.16133    
H  7.12081   -0.315107   1.64785   -0.0862433  0.261492    0.352573   
H  4.3181     1.54001    1.18302    0.529897   0.68531     0.213313   
H  1.93867    1.45295    0.949651  -0.160633  -0.0657811   0.0623867  
H  0.0851821 -1.52148   -0.422934   0.367431   0.250142    0.222793   
H -0.138595   1.51728   -0.178236   0.35734   -0.0590093   0.190998   
H -1.88456   -1.73915    0.65683    0.107672  -0.166676   -0.129265   
H -4.32762   -1.90171    0.766709  -0.267372  -0.633115    0.186396   
H -4.65742    2.17075   -0.497622   0.12028   -0.168132    0.37953    
H -2.22765    2.37973   -0.503284  -0.137327  -0.413546    0.000314214
H  2.3423    -2.18879   -1.29261   -0.554312  -0.623385   -0.326368   
H  4.70568   -1.94976   -1.3396     0.19121    0.00390672  0.407535   
36
Energy=-232.62690634 Properties=species:S:1:pos:R:3:forces:R:3
C  5.58222    2.96895    2.03479    0.00770582  0.949479   0.406812 
N  5.5661     1.79849    1.2254     2.41756    -0.079786  -0.0329798
C  6.81481    1.08758    1.22801    0.401998   -0.638737  -1.08205  
C  4.42778    1.14884    0.897786  -2.25057    -0.474567   0.327384 
C  3.47656    0.923169   1.93609    0.0722685  -0.377078  -1.68666  
C  2.23979    0.412483   1.6376    -0.460535   -0.10878   -0.657001 
C  1.86295    0.132709   0.307088   1.29071    -2.24339   -0.0154773
C  0.719513  -0.764623  -0.0062256 -1.36934     1.45119   -0.345649 
C -0.246296  -0.245733  -0.805372   1.5742      0.309691   0.3084   
C -1.54336   -0.724163  -1.01472   -2.62857    -2.02328   -0.105666 
C -2.30829   -1.42185   -0.0291937 -0.170182    0.332508  -0.488119 
C -3.5828    -1.93033   -0.277801   0.916293    1.22707   -1.13317  
C -4.15059   -1.76253   -1.5592     1.08057     0.248182   0.996546 
N -5.41997   -2.34643   -1.79041   -0.361753   -0.370009   0.346734 
O -5.55492   -2.82846   -2.90123   -0.673118    0.0508033  0.104931 
O -6.23365   -2.39657   -0.862851   0.883288    0.0593424 -1.19838  
C -3.40052   -1.12248   -2.56089   -0.583057   -0.731559  -0.0273825
C -2.1575    -0.619474  -2.27643    0.42428     0.5789    -0.325966 
C  2.84465    0.239312  -0.697182   0.182945    1.08884    1.27648  
C  4.08512    0.806152  -0.422833  -0.34217     0.336371   0.481025 
H  5.79708    3.8386     1.39906    0.277714    0.0695592 -0.0721694
H  6.34411    3.00577    2.87048   -0.929409   -0.476001  -0.70137  
H  4.56998    3.13943    2.37864   -0.0879069   0.107994   0.580165 
H  7.18869    0.923184   2.22769    0.0283269  -0.102978   0.564802 
H  6.75137    0.101244   0.728527  -0.303764    0.459093   0.242683 
H  7.58734    1.6316     0.687425   0.154793    0.305782  -0.122516 
H  3.75302    1.00455    2.95179    0.287256    0.46089    0.728065 
H  1.53704    0.261283   2.44123   -0.158003   -0.164056  -0.0102238
H  0.532389  -1.76816    0.3904     0.435141    0.673265   0.409082 
H -0.0476848  0.618254  -1.42964    0.323257    0.286687   0.358038 
H -1.93173   -1.47671    0.976131   0.227754   -0.171096   0.0964784
H -4.13876   -2.41832    0.476688  -0.371118   -0.33943    0.543133 
H -3.77104   -1.13083   -3.58524   -0.0774591   0.239961   0.356772 
H -1.62429   -0.0919634 -3.07563   -0.138271   -0.278632   0.314349 
H  2.62294    0.0360634 -1.70883   -0.357842   -0.415562  -0.727625 
H  4.71641    1.06712   -1.26251    0.277002   -0.240656   0.290526 
36
Energy=-232.417172681 Properties=species:S:1:pos:R:3:forces:R:3
C  6.03585   1.64082   -2.18725     0.821838   1.07333   -0.151282 
N  5.87981   0.72803   -1.105       1.74772   -0.350285  -0.0543197
C  7.04157   0.537749  -0.281118    0.245072  -0.891898   0.512529 
C  4.65577   0.441649  -0.610146   -2.3997     0.351872   0.421797 
C  3.77499   1.53483   -0.359172   -0.011171  -1.79971    0.245101 
C  2.47057   1.30126   -0.00785035 -0.69945   -0.708639  -0.139141 
C  1.95755  -0.0101346  0.0792351   1.37654   -0.508013   1.52372  
C  0.66851  -0.350262   0.69282    -1.77145    0.221225  -1.32612  
C -0.448764 -0.306958  -0.0756145   2.72353   -0.886525   0.25358  
C -1.75076  -0.524659   0.401897   -3.53001   -0.621515   1.21033  
C -2.28071  -1.60886    1.16795     0.343496   0.989197  -0.0793441
C -3.61586  -1.67622    1.56489     0.425222   1.64756   -0.837035 
C -4.49576  -0.637257   1.19223     1.80873   -0.134289  -0.371714 
N -5.86109  -0.768821   1.54377    -1.04733    0.0561715  0.976954 
O -6.52555  -1.40094    0.741637   -0.190178   0.364612   0.497278 
O -6.24956  -0.312611   2.62354     0.422291  -0.574543  -1.56478  
C -4.01175   0.416748   0.398218   -1.01813   -0.559141   0.236977 
C -2.6891    0.459789   0.0407605   0.421604   0.275676  -0.376242 
C  2.8587   -1.08512   -0.0471685   0.512643   1.42743   -0.732014 
C  4.17076  -0.869845  -0.456429   -0.273656   0.553991  -0.234974 
H  7.11517   1.8028    -2.31147    -0.137295   0.128262   0.0497633
H  5.58348   2.67153   -2.07242     0.126948  -1.0554    -0.108177 
H  5.7375    1.14867   -3.10415    -0.590745   0.186962  -0.300706 
H  7.43938   1.47246    0.0852639   0.0848916  0.542292   0.256376 
H  6.84741  -0.10959    0.596166   -0.276214   0.355933  -0.461864 
H  7.84445   0.0450683 -0.826691    0.139128  -0.103684  -0.303658 
H  4.14147   2.52297   -0.296033    0.373927   0.715192  -0.320834 
H  1.82452   2.14672    0.16643    -0.19836   -0.0204165  0.118409 
H  0.528519 -0.660305   1.73382     0.522931   0.454734  -0.314501 
H -0.379472 -0.251585  -1.15624     0.171695   0.654169   0.0804316
H -1.60672  -2.35947    1.53916     0.128019  -0.237575  -0.166908 
H -3.97628  -2.47548    2.1546     -0.172353  -0.606212   0.392939 
H -4.71932   1.13261   -0.0183621   0.236005  -0.0181038  0.371904 
H -2.34539   1.32051   -0.544313   -0.112747  -0.4229     0.164642 
H  2.53387  -2.08732    0.0159255  -0.473715  -0.734201   0.250383 
H  4.75468  -1.73262   -0.750267    0.270282   0.234438   0.280494 
36
Energy=-232.57140013 Properties=species:S:1:pos:R:3:forces:R:3
C  2.30273   1.00084     5.48666   0.561961  -1.40649   -0.234495 
N  1.863     1.89198     4.46605  -0.849359   1.39298    2.01788  
C  2.01266   3.27772     4.81513  -0.777225   0.706027   0.403422 
C  1.72514   1.54751     3.16701   0.212692  -1.43161   -1.76943  
C  2.80299   0.842032    2.55517  -1.53205    0.594508  -0.424184 
C  2.66073   0.328605    1.29198  -0.595714  -0.149958  -0.511175 
C  1.44697   0.449675    0.582997  0.64779    2.37623   -0.743737 
C  1.38504   0.264915   -0.891212 -0.719014  -1.58146    0.267128 
C  0.495551 -0.655236   -1.34155   0.180674   1.32156    0.955211 
C  0.458978 -1.17847    -2.63831  -0.0913911 -0.576551  -2.92547  
C  1.20561  -0.717134   -3.76653  -0.0310914 -0.706784   0.123025 
C  1.11227  -1.30222    -5.02895  -0.825353  -0.490344   1.73873  
C  0.23799  -2.39454    -5.21603   0.411481   1.40491    0.613818 
N  0.136363 -2.9046     -6.53337  -0.716639   0.238264  -0.362868 
O -0.17595  -4.07986    -6.60902   0.123113   0.0723788 -0.574823 
O  0.280247 -2.11949    -7.47563   0.0817575 -1.0636     0.920269 
C -0.54371  -2.83753    -4.13513  -0.0402488 -0.12126   -0.93277  
C -0.413522 -2.25015    -2.90344  -0.289384  -0.169874   0.56021  
C  0.430958  1.25142     1.13851   0.91753   -0.791198   1.10791  
C  0.535906  1.73388     2.4391    0.407426  -0.544763   0.0361083
H  2.36011  -0.00985634  5.06025  -0.243199   0.0201805  0.0694621
H  1.69598   0.897829    6.4361    0.40923    0.703192  -1.0778   
H  3.33575   1.26584     5.67255   0.438814  -0.0412869  0.966996 
H  2.47083   3.84542     4.01891   0.109088   0.133932  -0.424845 
H  1.05105   3.7673      5.06411   0.102881  -0.158624  -0.151214 
H  2.63675   3.41038     5.69713   0.126937  -0.23652    0.0541039
H  3.76238   0.829603    2.99577   0.573904  -0.230194   0.67955  
H  3.48862  -0.208685    0.857852  0.0270575 -0.0115501 -0.22388  
H  2.02345   0.732334   -1.64842   0.244832  -0.196642   0.964939 
H -0.328354 -0.984673   -0.718428  0.45142   -0.271253   0.372859 
H  1.94358   0.0507762  -3.62094  -0.0443376  0.259492  -0.0554361
H  1.69606  -0.959455   -5.84022   0.393384   0.280786  -0.547413 
H -1.32725  -3.57244    -4.31574   0.42903   -0.016427   0.0617049
H -1.01232  -2.65353    -2.07881   0.170572   0.257179  -0.339485 
H -0.495362  1.38437     0.650493 -0.602769   0.125878  -0.681989 
H -0.352775  2.15159     2.89458   0.336196   0.308889   0.0676816
36
Energy=-232.636560054 Properties=species:S:1:pos:R:3:forces:R:3
C  3.798    -4.39768   -2.34588    0.421434  -0.100578  -0.977702  
N  3.03833  -4.2841    -1.14782    0.194765  -2.40651    0.501632  
C  3.24427  -5.37713   -0.238131  -1.03081   -0.506738   0.674876  
C  2.57607  -3.10415   -0.679628   0.0340528  2.25723    0.0465891 
C  3.47597  -1.9978    -0.680076  -1.61072   -0.156196   0.440683  
C  3.0234   -0.74218   -0.3669    -0.578762   0.203605   0.00710712
C  1.66396  -0.503923  -0.0741302  0.490625  -0.303632   2.77156   
C  1.28119   0.733884   0.675127  -0.787643   0.425576  -1.76444   
C  0.122568  1.32786    0.29372    0.469953  -1.38787   -0.0677148 
C -0.298962  2.63817    0.539812  -0.253583   2.89975    1.3708    
C  0.58544   3.75529    0.653979  -0.560837   0.0463671 -0.17493   
C  0.144478  5.04537    0.947208  -1.04048   -1.6295    -0.316923  
C -1.23417   5.26949    1.15124    1.37912   -0.820545   0.134964  
N -1.61449   6.58566    1.5103    -0.174997   0.0348443  0.804715  
O -2.75181   6.89611    1.2027     0.156952   0.544935   0.171495  
O -0.818564  7.26444    2.16658   -0.89052   -0.50671   -0.950867  
C -2.12006   4.17982    1.09228   -0.0461062  0.833924   0.321784  
C -1.65403   2.928      0.784404  -0.364098  -0.602462  -0.356216  
C  0.806443 -1.61467    0.0465218  1.1702    -0.185562  -1.12832   
C  1.2336   -2.88694   -0.319822   0.368753   0.412009  -0.405068  
H  3.15426  -4.79992   -3.13987   -0.0528935 -0.285833  -0.016961  
H  4.70602  -5.07214   -2.31776   -0.800619   0.938504   0.386005  
H  4.02816  -3.39359   -2.67867    0.578336   0.123221  -0.173025  
H  4.28067  -5.48036    0.0471677  0.580098   0.0984094  0.150137  
H  2.64959  -5.28289    0.691299   0.222723   0.284748  -0.480504  
H  2.94102  -6.32677   -0.675416  -0.075649  -0.153495  -0.287981  
H  4.51701  -2.14568   -0.775376   0.751644  -0.268249  -0.445259  
H  3.7238    0.0773629 -0.384718  -0.0242977  0.169767   0.149128  
H  1.88617   1.27843    1.40784    0.297555  -0.520507  -0.704281  
H -0.645193  0.767189  -0.227645   0.329264  -0.272536  -0.341783  
H  1.62378   3.62148    0.410205   0.19788   -0.141206   0.128912  
H  0.816148  5.85942    0.998795   0.489361   0.541343   0.0442013 
H -3.15475   4.32258    1.40162    0.231981   0.0684017 -0.346957  
H -2.38486   2.1147     0.708795   0.333427   0.268619   0.148238  
H -0.218319 -1.4984     0.270676  -0.740336   0.284096   0.415174  
H  0.483336 -3.66077   -0.419806   0.334222  -0.187221   0.270934  
36
Energy=-232.218457026 Properties=species:S:1:pos:R:3:forces:R:3
C  5.66568    0.759519   3.53131   0.603909    1.45485   -0.539118 
N  4.30081    0.401913   3.73616   0.819605   -1.12991    1.57134  
C  3.83994    0.48423    5.0946   -0.0452663   0.243997   0.637767 
C  3.40539    0.376269   2.72486  -0.780716    0.494448  -2.08858  
C  3.34747    1.51478    1.86797  -0.7407     -1.42818    0.067053 
C  2.57525    1.48552    0.735582  0.171059   -0.534919  -0.0956997
C  1.85277    0.330247   0.369648 -2.39703     1.80698    0.483834 
C  0.723431   0.611546  -0.597723  1.05091    -2.18094   -0.524956 
C -0.0718532 -0.414636  -0.991607 -0.091556    0.767404   2.36257  
C -0.983527  -0.422681  -2.07031  -1.83079     0.0719464 -2.72497  
C -2.40806   -0.526003  -2.12675   0.806865    0.300159  -0.0375085
C -3.11499   -0.622834  -3.32493   1.90409     0.459247  -0.0191944
C -2.40246   -0.628894  -4.54345   0.382629   -0.522495   1.55847  
N -3.16414   -0.825256  -5.72075   0.58426    -0.164994  -1.22557  
O -4.08825   -0.0492367 -5.88902  -0.00762886 -0.600438  -0.170339 
O -2.7932    -1.70776   -6.50084  -0.593234    1.02266    0.773011 
C -0.99814   -0.576923  -4.51456  -0.771442   -0.574525  -0.720579 
C -0.336617  -0.464673  -3.31923   0.504481    0.345457  -0.0190988
C  1.81394   -0.7442     1.27944   1.1789      0.830352  -0.11974  
C  2.63234   -0.754461   2.40435   0.236254    0.403828  -0.58583  
H  5.67651    1.8485     3.38773   0.543148    0.352168  -0.264645 
H  6.24052    0.330306   2.65636  -1.05234    -0.0650591  1.02902  
H  6.16912    0.615124   4.47874   0.453741   -0.489372  -0.150348 
H  3.62812   -0.492499   5.50361  -0.0496276  -0.535477   0.246722 
H  4.55737    0.983035   5.77494  -0.145763   -0.262022  -0.526109 
H  2.92248    1.06493    5.17245  -0.217527    0.122239  -0.179213 
H  3.77289    2.43575    2.16046   0.703811    0.528384   0.242762 
H  2.55797    2.35702    0.100973 -0.170764    0.0417019 -0.0907114
H  0.638792   1.53871   -1.17445   0.546004   -0.331731   0.44053  
H -0.235859  -1.27101   -0.347125  0.512361   -0.134153   0.0492706
H -2.97135   -0.428817  -1.2164   -0.040191   -0.215437   0.236467 
H -4.17044   -0.670326  -3.34029  -0.73307    -0.0323075  0.0573342
H -0.444198  -0.73829   -5.43855  -0.197121    0.321768   0.179613 
H  0.756284  -0.386052  -3.34517  -0.456168   -0.106655   0.0798334
H  1.28415   -1.63102    1.06316  -0.582367   -0.579507  -0.233798 
H  2.73031   -1.68567    2.94744  -0.0987291   0.320534   0.300413 
36
Energy=-232.618575734 Properties=species:S:1:pos:R:3:forces:R:3
C  5.42921    0.0177751   3.80238   0.631761   -1.2287      -0.495332 
N  4.21988    0.768517    3.7769    0.582249    1.20005      2.71685  
C  4.33998    2.02954     4.45513  -0.171121    0.801905     0.0208777
C  3.2288     0.57861     2.87865  -0.629419   -0.880553    -1.90792  
C  3.59856    0.454922    1.50686  -1.457       0.0911466    0.720525 
C  2.66079    0.10528     0.569937 -0.0741115  -0.115059     0.469395 
C  1.32713   -0.174569    0.935417  0.583966    0.871154    -1.10375  
C  0.441514  -0.485893   -0.189086 -1.19295    -0.648268    -0.0148951
C  0.521563  -0.18617    -1.50985   2.40474     0.312076     0.948196 
C -0.359666  -0.35732    -2.59762  -3.04819    -0.4578      -1.05272  
C -0.73384    0.645532   -3.54496   0.358939   -0.704063    -0.0725525
C -1.76429    0.47055    -4.46816   0.946731   -1.36609      1.21104  
C -2.48358   -0.744001   -4.4716    0.914455    1.10963      0.483258 
N -3.55939   -0.850366   -5.38661  -0.383176    0.410728     0.178626 
O -4.24563   -1.84759    -5.2484   -0.3383      0.100008    -0.680363 
O -3.76657    0.0827072  -6.16853   0.125125   -1.24326      0.644965 
C -2.16797   -1.72822    -3.51904  -0.752307    0.135211    -0.480991 
C -1.13717   -1.52947    -2.63758   0.0735155  -0.488421     0.38147  
C  0.938891   0.0688013   2.26722   1.16225    -0.574229    -0.5734   
C  1.88559    0.370335    3.24097   0.292499   -0.140722    -0.581602 
H  5.18851   -1.05269     3.74964  -0.0921438  -0.000852165  0.179226 
H  6.11464    0.133138    4.69517  -1.09963     0.417409    -1.01567  
H  5.92386    0.221799    2.86131   1.1285      0.0822014   -0.0819631
H  4.26744    1.91736     5.52672   0.0674623  -0.118239     0.546368 
H  5.28778    2.55954     4.23799  -0.144375   -0.402633    -0.0862433
H  3.55277    2.71925     4.15582  -0.208816   -0.0957792   -0.10781  
H  4.54941    0.76792     1.17124   0.909821   -0.0440337   -0.0175236
H  2.97052    0.00953466 -0.45838  -0.0810634  -0.0243913   -0.039279 
H -0.442736  -1.04956     0.126816 -0.204424    0.522136    -0.0554087
H  1.45523    0.145992   -1.94981   0.385524    0.85104      0.609867 
H -0.137782   1.53701    -3.61886  -0.00789144  0.281972     0.232753 
H -2.00294    1.21743    -5.17646  -0.149542    0.543681    -0.441326 
H -2.81983   -2.59524    -3.41907   0.328676    0.108143    -0.282446 
H -0.898668  -2.33949    -1.93881  -0.123849    0.414249    -0.20814  
H -0.0467378 -0.11528     2.59669  -0.930006   -0.122632     0.0283871
H  1.57319    0.330461    4.27659   0.192088    0.402987    -0.0724864
36
Energy=-232.220470382 Properties=species:S:1:pos:R:3:forces:R:3
C  0.197147 -1.89858    5.33283   0.905754  -1.43049    0.376898 
N  0.690968 -0.668483   4.80841  -0.399444   0.546633   1.21736  
C  1.51772   0.102608   5.69532   0.390396   0.60654   -0.095756 
C  0.744839 -0.450347   3.47624   0.0515909 -0.405046  -2.28981  
C  1.32017  -1.47219    2.66467  -0.546109   1.51199   -0.149992 
C  1.26154  -1.38057    1.29805  -0.666325   0.194315   0.272086 
C  0.606727 -0.30479    0.66208   2.27134   -0.0978531 -0.151272 
C  0.952368 -0.362248  -0.801707 -1.06426    1.60127   -0.584314 
C  1.76484   0.455237  -1.51745   0.0541315 -1.94674    2.98487  
C  1.77838   0.561484  -2.92142   0.0972044  0.172511  -3.78079  
C  2.38608  -0.247891  -3.93077  -0.747799   0.312575   0.45961  
C  2.31648   0.0550584 -5.29022  -1.00598    0.946065   1.37299  
C  1.62495   1.21535   -5.70013   0.776392  -0.28995    1.2593   
N  1.66655   1.53382   -7.079    -0.814448   0.753649  -0.289573 
O  1.91221   0.602821  -7.82559   0.0496302  0.625434  -0.33007  
O  1.39528   2.69174   -7.41157   0.421938  -1.29381    0.115347 
C  1.05923   2.05454   -4.72474   0.447365   0.219735  -0.919422 
C  1.1318    1.71675   -3.39822  -0.288149   0.225837   0.481002 
C  0.150578  0.760907   1.46201   0.242137  -1.4074    -0.178575 
C  0.152277  0.660974   2.84957   0.088227  -0.755793  -0.266504 
H  1.04051  -2.35448    5.86902   0.0260157 -0.581027   0.0657163
H -0.17616  -2.69291    4.61877   0.219891   1.42159    0.513694 
H -0.514784 -1.6652     6.11425  -0.703098  -0.136803  -0.0406336
H  1.48079  -0.265857   6.70973  -0.129368  -0.236442   0.166633 
H  2.58138   0.130238   5.38832  -0.219319  -0.265739  -0.0540955
H  1.20283   1.14419    5.72602  -0.207396   0.213517  -0.061233 
H  1.91992  -2.22954    3.09062   0.143406  -0.709975   0.597154 
H  1.69618  -2.17245    0.709367  0.0479031  0.0227088 -0.161593 
H  0.291343 -1.01586   -1.38071   0.0488643  0.20491    0.119079 
H  2.60912   0.949459  -1.04995  -0.402028   0.497503   0.364688 
H  2.83505  -1.182     -3.64556   0.275913  -0.0441215  0.156337 
H  2.75111  -0.575001  -6.01865   0.343588  -0.443987  -0.458108 
H  0.664001  3.02381   -5.02632  -0.15445   -0.412782  -0.0175989
H  0.641858  2.37834   -2.67466   0.290856  -0.272335  -0.237122 
H -0.340093  1.59534    1.04144  -0.243371   0.685388  -0.607329 
H -0.404737  1.40189    3.40857   0.399005  -0.0318671  0.151016 
36
Energy=-232.399272768 Properties=species:S:1:pos:R:3:forces:R:3
C -1.43942    0.789951  -5.03286  -0.615652  -1.28154     0.151259  
N -0.408823   1.50819   -4.36243   0.617955   1.63351    -2.36339   
C -0.394052   2.90331   -4.70615   1.02669    0.697696    0.0641371 
C  0.190384   1.09278   -3.2251    0.0556365 -1.40755     1.85549   
C -0.649501   0.626619  -2.17101   1.56153    0.36173    -0.250517  
C -0.0989249  0.0470936 -1.05723   0.35309    0.0353512  -0.468631  
C  1.29493   -0.136108  -0.938267 -1.54637    1.04405     0.913891  
C  1.63807   -0.691115   0.388975  1.76523   -0.243713    0.484103  
C  1.36511   -0.283225   1.6538   -1.30637    0.782724   -2.80813   
C  1.96569   -0.628035   2.87133   2.35893   -1.81699     2.38983   
C  3.34414   -0.389379   3.16472  -0.565896  -0.0600759   0.315455  
C  3.95734   -0.828349   4.33777  -1.93275    0.0300318  -0.402605  
C  3.19522   -1.54953    5.28201   0.379308   0.687547   -1.3948    
N  3.87698   -2.02587    6.42841   0.457308  -0.418034   -0.115389  
O  3.22525   -2.78072    7.12837   0.523839   0.102197    0.539477  
O  5.06435   -1.72258    6.58045  -1.42581   -0.350178    0.136932  
C  1.84984   -1.83963    4.99664   0.634694  -0.383275    0.535354  
C  1.2747    -1.37739    3.8414   -0.76819    0.250905   -0.276141  
C  2.1258     0.435604  -1.92136  -1.21391   -0.850586    0.240176  
C  1.58518    0.97797   -3.08278  -0.605812  -0.343032    0.325741  
H -1.24701   -0.286643  -4.93022   0.181115   0.0679138  -0.113122  
H -1.59617    0.968154  -6.13915   0.459346   0.372056    1.3729    
H -2.33565    0.952886  -4.44793  -1.08091    0.129093   -0.470608  
H -1.38533    3.33155   -4.71741  -0.542169   0.090647    0.142     
H  0.224979   3.51158   -4.01827  -0.289674  -0.518265   -0.0841377 
H  0.032293   3.0679    -5.69414   0.0716812 -0.0670467  -0.368313  
H -1.6818     0.847963  -2.16206  -0.850056  -0.0482393  -0.368803  
H -0.7583    -0.305148  -0.280256  0.0665527 -0.0538006   0.123207  
H  2.31886   -1.54341    0.291342  0.346723   0.331258    0.244477  
H  0.530409   0.378114   1.85761  -0.108691   0.486389   -0.51364   
H  3.91418    0.23693    2.5027    0.0884483 -0.100301   -0.312082  
H  4.97157   -0.614771   4.54318   0.700608   0.149681    0.10624   
H  1.30755   -2.52497    5.64693   0.103924   0.417784   -0.00419599
H  0.212332  -1.59171    3.67793   0.451231   0.00152846 -0.0447348 
H  3.17585    0.337264  -1.88109   0.886415  -0.0945232   0.320572  
H  2.26245    1.20087   -3.89722  -0.237996   0.365056    0.097998  
36
Energy=-232.380832384 Properties=species:S:1:pos:R:3:forces:R:3
C  2.59084   3.39015   4.52566   1.62029    0.103209  -0.484372 
N  1.48318   3.29708   3.63315  -1.29616    0.958679   2.00184  
C  0.629905  4.45283   3.60792  -0.415355   0.459935   0.482996 
C  1.43311   2.41013   2.61532   0.883351  -1.42441   -1.39185  
C  2.56877   2.32894   1.75654  -1.41329   -0.777825   0.0157452
C  2.64402   1.34391   0.805992 -0.0677705 -0.267654   0.602678 
C  1.63013   0.371598  0.674879 -0.078198   1.09855   -2.92417  
C  1.72851  -0.308612 -0.676802 -0.739873  -1.24151    1.48826  
C  0.653544 -0.883033 -1.27276  -1.47848    1.43012    0.506214 
C  0.518146 -1.84324  -2.29999   1.22574   -2.01712   -1.53617  
C -0.537655 -2.79119  -2.47274   0.266301   0.60436   -0.388616 
C -0.47382  -3.83928  -3.39044   1.20998    1.65582    0.230748 
C  0.683976 -3.98658  -4.18437  -0.928389   0.447769   1.06072  
N  0.727729 -5.10023  -5.05831  -0.0917031 -0.395803   0.352739 
O  1.82922  -5.33526  -5.52304  -0.25892   -0.476755  -0.550167 
O -0.294326 -5.77652  -5.20995   1.19392    0.679106  -0.117868 
C  1.75661  -3.09697  -4.00078   0.0613797 -0.761721  -0.270638 
C  1.65259  -2.06745  -3.10174   0.557661   0.149787  -0.242067 
C  0.457063  0.52879   1.43833   1.17556    0.333972   0.296552 
C  0.385261  1.48734   2.44399   0.660216  -0.263015  -0.251388 
H  3.49565   3.41507   3.90332   0.418219  -0.162639   0.283993 
H  2.77251   2.58217   5.29662  -0.842371   0.696865  -0.783063 
H  2.54211   4.38186   4.95701   0.087957  -0.134159   0.647874 
H -0.379889  4.19534   3.32476  -0.343514  -0.228006  -0.0927537
H  0.579845  4.98294   4.57892   0.0194098 -0.555052  -0.286111 
H  0.977815  5.19758   2.89426   0.223367   0.194791  -0.367687 
H  3.29063   3.09919   1.73789   0.632126   0.539267   0.349029 
H  3.5187    1.30045   0.177045 -0.0291631 -0.0388932 -0.158581 
H  2.70919  -0.579885 -1.08188  -0.203617   0.234015   0.630957 
H -0.346375 -0.497312 -1.10841  -0.0997391  0.074038   1.21395  
H -1.4619   -2.63961  -1.94522  -0.0719441 -0.0648159  0.347563 
H -1.27991  -4.51038  -3.51816  -0.557113  -0.44814   -0.0356827
H  2.7043   -3.30218  -4.4972   -0.38695    0.179918  -0.145904 
H  2.49661  -1.37304  -3.01979  -0.370478  -0.368201  -0.0211859
H -0.337645 -0.163     1.37696  -0.589022  -0.619923  -0.318458 
H -0.43999   1.42455   3.14164   0.0265711  0.40545   -0.145138 
36
Energy=-232.568997624 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88662   1.1596      0.764176  -0.555551  -0.816506  -0.368197 
N  5.78725   0.747499    1.60777    0.429984   0.689018  -0.621365 
C  6.05667   0.452189    2.94997   -0.0487538 -0.708973   1.53498  
C  4.56227   0.472684    1.0681    -0.885245  -0.276607  -0.893864 
C  3.46934   1.31228     1.33393    0.355935  -1.4028     0.7052   
C  2.2358    1.08361     0.80228   -0.136528  -0.82108   -0.550142 
C  1.9728    0.00356182 -0.0356225  0.797466  -1.41774    0.0818375
C  0.638497 -0.366154   -0.491525   0.310008   1.55445    0.558164 
C -0.515563  0.321958   -0.329002   1.04981    0.838189   0.49428  
C -1.78347  -0.0695138  -0.823889  -1.40673   -0.53924   -0.336422 
C -2.22637  -1.42015    -0.779829   1.49596    0.533035   0.370175 
C -3.42269  -1.80765    -1.24577   -1.50427    0.70341   -1.33707  
C -4.30023  -0.851888   -1.80833    1.59772   -0.0276598  1.36911  
N -5.57248  -1.25238    -2.18446   -1.26863    1.07161   -0.380724 
O -6.0098   -2.34417    -1.92333    0.327274  -1.03661    0.221726 
O -6.25497  -0.393538   -2.71691   -0.328364   0.348085  -0.466712 
C -3.9457    0.498821   -1.73131    0.211134  -0.783158  -0.219951 
C -2.70151   0.890191   -1.29447   -0.0477235 -0.196039   0.131103 
C  3.09333  -0.880489   -0.278805  -1.35441    0.981338  -0.610128 
C  4.35492  -0.612234    0.188634  -0.103353   0.829881  -0.660638 
H  6.59715   1.04036    -0.278424   0.088395  -0.386995  -0.113398 
H  7.85644   0.663536    0.949469  -0.540256   0.195035   0.13023  
H  6.89169   2.20236     0.911203   1.0371     1.55169    0.154809 
H  6.68197  -0.40183     2.8834     1.54345   -1.07272    0.514137 
H  6.55491   1.18173     3.6489    -0.720503  -0.102094  -0.971932 
H  5.17699  -0.00981252  3.40831   -0.284161   0.753777   0.21214  
H  3.51283   1.91818     2.19521    0.39018    1.17298    0.386361 
H  1.44694   1.727       1.04571   -0.91654    0.83425    0.295314 
H  0.60597  -1.19927    -1.11999   -0.0518832 -1.34496   -0.622365 
H -0.564247  1.30721     0.156599   0.415614  -0.430235  -0.115261 
H -1.59005  -2.16333    -0.331514   0.285871  -0.0154439  0.0361762
H -3.7811   -2.80007    -1.34215    0.0832636 -0.876235   0.377436 
H -4.64553   1.22257    -2.04023   -0.669556   0.646699  -0.370909 
H -2.5073    1.95957    -1.32983    0.34139   -0.342134   0.201651 
H  2.95932  -1.71261    -0.96588   -0.101947   0.0694438  0.246069 
H  5.16604  -1.14896    -0.285049   0.163851  -0.175658   0.618182 
36
Energy=-230.801295717 Properties=species:S:1:pos:R:3:forces:R:3
C  5.17534    1.21311    3.95895   0.969189  -0.623448  -0.284714  
N  4.75589   -0.0655342  3.42173   0.569531   0.785256   1.27811   
C  5.58089   -1.19855    3.57404  -0.266243  -1.20361    1.43408   
C  3.70726   -0.0892676  2.54586  -1.31362    0.398994  -1.42805   
C  2.46549   -0.607507   2.94527   1.54406   -0.220722  -0.883273  
C  1.39026   -0.63405    2.10878  -0.77286    0.216707  -2.07433   
C  1.44831   -0.154354   0.8033    2.9818    -0.0348557 -3.65473   
C  0.781047  -0.368944  -0.609386 -1.7058     1.78408    3.1848    
C  0.0225298  0.599396  -1.17395   0.602547   1.00898    1.11583   
C -1.08172    0.386778  -2.04532   0.0183514 -0.523372  -2.25365   
C -2.20039    1.25641   -2.16636   1.60421    0.157048   1.31049   
C -3.16772    1.07285   -3.07686  -0.758745  -1.65974   -1.29227   
C -3.09509   -0.023603  -3.96712   1.57461    1.43779    1.09649   
N -4.04027   -0.119518  -4.97619  -0.367032  -1.50398   -1.28236   
O -4.54125    0.842242  -5.50105  -0.144803   1.01468    0.389657  
O -4.26843   -1.25528   -5.35682  -0.152587  -0.561983  -0.098259  
C -1.9358    -0.805937  -3.96096  -0.843877   0.205052   0.415811  
C -0.96625   -0.644197  -2.99876  -0.547582  -0.0831171 -0.00963412
C  2.74016    0.346391   0.383006 -1.12359    0.389075   0.794523  
C  3.80334    0.448649   1.24397  -0.448398   0.694384   0.687285  
H  6.11612    1.03254    4.47602  -0.113497   0.0774894  0.445704  
H  4.49067    1.79206    4.60471  -0.0171177 -0.665484  -0.507011  
H  5.46054    1.70261    3.07123   0.250367   2.02576   -0.777795  
H  4.8241    -1.93934    3.63126  -0.475602  -1.8432    -0.41442   
H  6.38789   -1.59222    2.89379  -0.5304     1.24274    0.135314  
H  5.90128   -1.19393    4.62031   0.864418   0.0895655 -0.129677  
H  2.45012   -1.27189    3.76329  -0.202587   0.0300624  1.26209   
H  0.490336  -1.0487     2.44601  -1.17348   -0.572458   0.451244  
H  0.679638  -1.3331    -0.996987 -0.0837438 -1.4265     0.0500638 
H  0.171792   1.67077   -0.977042 -0.103432  -0.517437   0.77406   
H -2.26627    2.11448   -1.52016   0.095463   0.0708085  0.285432  
H -4.07634    1.6111    -3.16266  -0.371724   0.866153   0.213922  
H -1.82439   -1.54866   -4.69917   0.0348513 -0.7219    -0.723256  
H -0.134423  -1.34278   -3.04948  -0.0428995  0.452609   0.235793  
H  2.83158    0.779919  -0.610043  0.0260072 -0.246417   0.156456  
H  4.6105     1.09894    0.934151  0.424217  -0.538998   0.0962849 
36
Energy=-231.722257226 Properties=species:S:1:pos:R:3:forces:R:3
C  6.40271   -0.711619 -2.33865   -0.301356  -0.112441    0.708169 
N  5.95044   -0.772757 -0.965423  -1.50635   -0.400277   -1.65431  
C  6.73668   -1.31347   0.0728986  2.2538     0.300815    0.800644 
C  4.61419   -0.62459  -0.720848  -2.06834    0.0483055  -0.159883 
C  4.14099    0.515543 -0.052818   0.389186  -1.65009     0.387407 
C  2.81547    0.709933  0.195642  -1.3493    -0.660305   -0.286973 
C  1.8415    -0.206504 -0.190749   0.115718  -2.68647    -0.731851 
C  0.399535  -0.267753  0.0891652  0.708815   2.81717    -0.179998 
C -0.357756   0.847288  0.211474   1.08212    0.992722   -0.58869  
C -1.732      0.963215  0.545611  -1.6086    -0.950155    0.754971 
C -2.59259   -0.14465   0.31251    1.49047    0.241857   -0.134497 
C -3.89432   -0.133412  0.634704  -2.05942    1.54738     0.475169 
C -4.45937    1.01615   1.23409    2.5539     0.183775   -0.299727 
N -5.77544    1.025     1.67188   -1.72221   -1.0505      1.11342  
O -6.70268    1.16372   0.915281  -0.0337096  0.373252   -0.809152 
O -5.93721    0.741646  2.8468     0.258712   0.333327    0.296824 
C -3.60374    2.05938   1.60234   -0.397328  -0.828638   -0.553032 
C -2.27907    2.06548   1.23191    0.321982  -0.216501   -0.381384 
C  2.33635   -1.39816  -0.847514  -0.706289   1.27005     0.146219 
C  3.65948   -1.56254  -1.17061   -0.195241   0.844564   -0.568488 
H  6.32775    0.311412 -2.70309   -0.505312   0.143605   -0.123658 
H  5.94444   -1.40874  -3.06321    0.195265   0.131513    0.380358 
H  7.43472   -0.85402  -2.18482    1.45481   -0.616098   -0.729212 
H  7.16174   -0.396332  0.393786   1.06752    1.0245      1.95167  
H  6.38977   -1.86464   0.99205   -0.458444   0.26574    -1.5828   
H  7.62701   -1.77623  -0.363582  -0.292974  -0.896054    0.0908705
H  4.82235    1.05344   0.544857   0.80967    0.971464   -0.0743141
H  2.51298    1.56695   0.714809  -0.385398   1.09878     0.668612 
H -0.0962531 -1.18405   0.157667  -0.126248  -1.30456     0.231242 
H  0.01528    1.85525  -0.0203654  0.633338  -0.525278    0.369184 
H -2.18253   -1.04237  -0.116617   0.0822067 -0.00802895 -0.190182 
H -4.61752   -0.872089  0.40235   -0.0819247 -0.949374   -0.2403   
H -3.99847    2.86473   2.15425   -0.373751   0.806302    0.459818 
H -1.71646    2.95101   1.51799    0.233332  -0.402557   -0.243165 
H  1.61678   -2.12531  -1.21619    0.0892771  0.103171    0.234209 
H  3.882     -2.32005  -1.91021    0.432061  -0.240971    0.462829 
36
Energy=-230.927606528 Properties=species:S:1:pos:R:3:forces:R:3
C -1.3858    -1.80521    -4.74647   0.104705  -0.906525  -0.303328  
N -0.381704  -2.47354    -3.94361   0.753763   2.10704   -1.66429   
C -0.077933  -3.82324    -4.16308   0.584702  -1.46106    0.307162  
C  0.134971  -1.78647    -2.88138   0.567665   0.854967   1.1491    
C  1.45801   -1.31931    -2.91897  -0.992708  -1.20926    0.717179  
C  2.00596   -0.615869   -1.88869  -0.170516   0.648828   2.08049   
C  1.29627   -0.315317   -0.72948  -2.9836    -1.91809    2.71826   
C  1.51851    0.00698338  0.787747  1.06489    2.65213   -2.87219   
C  1.35748    1.27029     1.24588  -1.28015    0.203223  -1.15128   
C  1.89069    1.86841     2.41673   0.936957  -0.283393   1.74651   
C  2.33569    1.03219     3.47741  -0.563303  -0.251405  -1.2349    
C  2.88399    1.5153      4.60188   0.105861   1.9708     1.41155   
C  3.03878    2.91166     4.76383   0.481122  -0.672205  -2.82312   
N  3.75938    3.3976      5.84533  -0.583606   0.793837   2.08889   
O  4.78034    4.03264     5.7692    0.372964   0.0278053 -0.928351  
O  3.19426    3.20816     6.90913  -0.0552883 -0.430448   0.660888  
C  2.74138    3.74126     3.67785   0.075759  -0.811775   0.557221  
C  2.13846    3.24965     2.54347  -0.414294  -0.37491   -0.141389  
C -0.0562393 -0.829526   -0.678947  0.80936    1.03843   -0.619254  
C -0.63871   -1.46901    -1.74378  -0.0649848  0.799631  -0.731955  
H -1.30956   -2.20215    -5.75724   0.252865   0.301503  -0.355586  
H -1.42681   -0.701308   -4.77273   0.390151  -0.789957   0.41593   
H -2.24678   -2.26732    -4.35382  -2.25914    0.29871    0.181691  
H -0.787823  -4.33472    -3.56371  -1.38658   -1.51126    0.365353  
H -0.0850041 -4.30608    -5.18082   0.181168   1.19195    0.712852  
H  0.83131   -4.06861    -3.60592   0.526414   0.148683  -0.621484  
H  2.12649   -1.78882    -3.58492   0.458486   0.149243  -1.17335   
H  3.00336   -0.305545   -1.95496   1.32077    0.398969  -0.0943533 
H  2.02735   -0.658911    1.41046   0.789666  -1.13496    0.250692  
H  0.690894   2.00234     0.767701  0.589677  -0.452112  -0.732044  
H  2.25556   -0.0354846   3.36855  -0.174533  -0.099771  -0.00496357
H  3.14385    0.970296    5.47256   0.23577   -0.890637   0.310825  
H  2.96583    4.76758     3.75061   0.174047   0.979787   0.0840152 
H  1.89655    3.98877     1.78339  -0.115638  -0.510798  -0.0774103 
H -0.674387  -0.582664    0.180938  0.186021  -0.197137  -0.111496  
H -1.71787   -1.54317    -1.72679   0.0815662 -0.659821  -0.117878  
36
Energy=-230.70876582 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85534   0.620224  -1.55138   -0.486584   0.673039   0.404755 
N  5.83823   1.34985   -0.825092  -1.52824   -1.44151   -0.479302 
C  6.097     2.42966    0.0398278  1.90045    1.42121    0.203371 
C  4.5916    0.796962  -0.738008  -1.65      -1.51683    0.0106633
C  3.50695   1.39368   -1.39949    0.775403  -0.129489   1.23774  
C  2.25188   0.865376  -1.35228    0.0654032 -0.888068   0.491506 
C  1.95742  -0.296625  -0.644612   0.453066   1.89823    3.17491  
C  0.484028 -0.382618  -0.211332   0.217145  -0.552281   0.0585326
C -0.46971   0.110766   0.612514   3.23518    1.33627   -0.216906 
C -1.79446  -0.338041   0.875064  -1.96819   -1.84904   -0.898079 
C -2.80458  -0.0980622 -0.0967216  1.57587    0.510366   0.200971 
C -4.05273  -0.574358   0.0203678 -1.70038   -0.755259   1.67998  
C -4.40451  -1.35223    1.14784    2.62792   -0.74761   -0.213676 
N -5.63276  -1.99637    1.20399   -1.83119    1.07176    0.0422692
O -5.86335  -2.99726    1.83367    0.812905  -0.568911   0.31519  
O -6.51484  -1.36839    0.643222  -0.76062    0.0363411 -0.59782  
C -3.39264  -1.71963    2.0407    -0.381843   0.651163  -0.570372 
C -2.12493  -1.19472    1.94379    0.290299   0.472748  -0.164841 
C  3.07092  -0.889546   0.0658844 -2.03607   -0.248957  -0.993529 
C  4.35087  -0.407734  -0.042119  -0.147071  -0.214329  -1.33758  
H  6.67618   0.712414  -2.62116   -0.387467  -0.351154  -0.245697 
H  7.02352  -0.438402  -1.28306   -0.136398   0.574994   0.135314 
H  7.67724   1.25413   -1.37351    1.8002     0.0330859  0.179781 
H  6.70311   2.99008   -0.626013   0.748361   2.07596   -0.498557 
H  5.32388   3.13072    0.463818   0.312658  -1.56674   -0.664568 
H  6.8535    2.16446    0.784634  -0.460689  -0.263743   1.00716  
H  3.58602   2.41383   -1.65215    0.394175   0.762357  -0.966774 
H  1.47112   1.35766   -1.84583   -0.995998   0.680212  -0.557374 
H  0.192535 -1.13774   -0.870827  -1.40833   -1.70231   -0.62369  
H -0.331075  1.01954    1.21568    0.783452  -0.275478   0.0125144
H -2.55646   0.467182  -0.978274   0.193729   0.168126  -0.051973 
H -4.88192  -0.356408  -0.6022    -0.249288   0.233979  -0.894526 
H -3.62374  -2.39478    2.81514   -0.25829   -0.614494   0.752429 
H -1.43036  -1.50014    2.72277    0.183821   0.307127  -0.423028 
H  2.91071  -1.8262     0.594521  -0.139537   0.282983   0.105626 
H  5.14276  -1.07641    0.267979   0.156141   0.49626    0.385586 
36
Energy=-231.975520981 Properties=species:S:1:pos:R:3:forces:R:3
C  6.4124    1.75934    1.8759     0.39348   -1.54629     0.274742  
N  5.3851    0.906101   2.43599    1.29447    0.556722   -0.700013  
C  5.63679   0.155511   3.60356    0.184079   0.68731     2.22653   
C  4.27241   0.609843   1.70014   -1.23029   -0.242201   -1.3868    
C  3.0323    1.17433    2.03715    0.770145  -1.52615     0.2799    
C  1.90253   0.918513   1.31971   -0.297631  -0.675494   -1.08242   
C  1.8979    0.0798534  0.208681   1.57858   -1.61493    -0.849357  
C  0.758219 -0.396471  -0.575544  -0.525723   2.10581     1.07576   
C -0.424667  0.255905  -0.658915  -0.113991   1.06923     0.986837  
C -1.64839  -0.188487  -1.23955   -0.0832799 -0.923183   -1.6196    
C -2.62765   0.714115  -1.73822    1.4202     0.369861    1.12666   
C -3.71025   0.308294  -2.41773   -1.13499   -1.83921    -0.345694  
C -3.90907  -1.07017   -2.66339    1.97384    1.44952     0.154736  
N -4.96564  -1.45018   -3.47592   -0.87779   -1.83738    -0.267853  
O -5.30096  -0.833342  -4.45496    0.145926   1.07328    -0.212705  
O -5.48394  -2.51127   -3.17202   -0.271377  -0.495172    0.213147  
C -2.88988  -1.95978   -2.30861   -0.760118   0.573561    0.278881  
C -1.80247  -1.54867   -1.5734    -0.277657   0.0750546  -0.0548004 
C  3.17112  -0.52897   -0.114606  -1.28051    0.847898   -0.289437  
C  4.32647  -0.213926   0.554714  -0.198232   0.918975   -0.321407  
H  7.34569   1.20768    1.97421    0.568596   0.30666     0.2057    
H  6.53209   2.78415    2.27138   -0.50169   -0.523101    0.00968936
H  6.19171   1.70863    0.847444  -0.0412544  0.918091   -1.48972   
H  4.91809   0.629579   4.22284   -1.2755    -0.386528    1.94395   
H  5.54391  -0.955062   3.76781    0.282452   0.897604   -1.21675   
H  6.54929   0.555768   4.05577    0.407018  -0.650524   -0.278997  
H  2.90258   1.52322    3.02317    0.123733   1.07512     0.68394   
H  0.99692   1.3475     1.62196   -1.13426    0.561088    0.391475  
H  0.871625 -1.245     -1.17324    0.395203  -1.18806    -0.479163  
H -0.594444  1.25028   -0.221541   0.655862  -0.34111     0.136092  
H -2.48677   1.77068   -1.58982    0.123759   0.177311    0.198983  
H -4.52984   0.902762  -2.73003   -0.204639   0.922806   -0.239578  
H -2.9791   -2.96933   -2.59472   -0.164154  -0.976148   -0.248964  
H -1.09848  -2.33115   -1.30018    0.0187199  0.502461    0.0901064 
H  3.23811  -1.15368   -1.00213   -0.125185   0.00547507  0.235871  
H  5.25304  -0.47569    0.0614599  0.162205  -0.328358    0.570249  
36
Energy=-230.798309178 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79411   1.51233  -1.35633   -0.332952    0.167276   1.50731  
N  5.49866   2.0959   -1.08419    0.866948   -0.328416   0.354598 
C  5.39022   3.47017  -0.786029   0.586377    2.16056   -1.00113  
C  4.41162   1.30918  -0.825861  -0.94755    -1.65704    0.52724  
C  3.37474   1.20692  -1.76634    0.604808    0.694814   1.16735  
C  2.28209   0.420716 -1.55529    0.123394   -0.563729   0.834692 
C  2.11611  -0.330575 -0.395217  -0.741592    3.18785    2.07305  
C  0.633879 -0.609434 -0.0569336  1.21148    -0.475417   0.0932117
C -0.519849 -0.105554  0.43984    1.81554     1.82603    0.0834369
C -1.65806  -0.852495  0.856125  -1.16679    -1.24231   -1.08376  
C -2.71486  -0.330379  1.65166    1.7421      0.801432  -0.542006 
C -3.83008  -1.02383   1.92343   -0.748562   -2.17195    0.102195 
C -3.98701  -2.33134   1.40784    1.53587     0.688777  -1.73531  
N -5.18999  -3.01333   1.5302    -0.921132    0.188601   1.83513  
O -5.39051  -4.13088   1.12732    0.554715   -0.46392   -0.837406 
O -6.00042  -2.42114   2.22261   -1.03686     0.230804   0.191238 
C -3.02804  -2.80795   0.508248   0.0517202   0.395328   0.71118  
C -1.86487  -2.11499   0.265684  -0.257818   -0.242621   0.353609 
C  3.17007  -0.194862  0.588154  -1.67984    -1.20897   -0.854863 
C  4.30867   0.531868  0.34832    0.222411   -0.787562  -1.06128  
H  7.18308   1.14729  -0.407398   0.866878    0.0368721  0.345783 
H  7.54393   2.15333  -1.85418   -0.84313    -0.204888   0.17183  
H  6.54475   0.636469 -1.88518    0.212467   -0.975964  -1.2246   
H  5.1189    3.78672  -1.76121   -1.10167     1.89646   -1.16309  
H  4.69228   3.97577  -0.0606031  0.753415   -1.40777   -0.192237 
H  6.3982    3.89331  -0.738367  -0.00253644 -0.0171356  0.915    
H  3.27631   1.98018  -2.47569    0.389371    0.307888  -1.18384  
H  1.52538   0.39245  -2.27786   -0.992811    0.0519049 -0.882836 
H  0.621141 -1.60969  -0.355999  -0.754033   -2.03671    0.059708 
H -0.679751  0.967823  0.61644    0.689768   -0.245344   0.170199 
H -2.63384   0.672587  2.03336    0.203682    0.182856   0.0863467
H -4.60981  -0.74797   2.58568   -0.403459    0.76971    0.368971 
H -3.19914  -3.73057   0.0302395 -0.210414   -0.912312  -0.410882 
H -1.16028  -2.60188  -0.40441   -0.0434303   0.472293   0.180261 
H  3.11823  -0.797054  1.4921    -0.215932    0.248084  -0.0613893
H  5.15088   0.33178   0.997182  -0.0304408   0.634526   0.10228  
36
Energy=-231.258069122 Properties=species:S:1:pos:R:3:forces:R:3
C  1.50766   5.18855   2.86656  -0.465052  -0.404752  -0.354905 
N  0.538161  4.14865   2.59778   1.0948     0.57504   -1.02225  
C -0.70637   4.13676   3.24007  -1.11817   -0.338785   1.07671  
C  0.934236  3.07076   1.85709   0.804789  -1.16444   -0.92184  
C  0.409853  2.86677   0.571212 -0.182611  -0.37208    1.39003  
C  0.790731  1.81475  -0.206437  0.640614  -0.405124   0.597591 
C  1.72024   0.870006  0.219271 -2.41508   -0.853176   1.85703  
C  1.62433  -0.445576 -0.528977  0.636243   0.131683   0.34964  
C  0.780715 -1.447    -0.87136  -1.27643    1.70868    1.4124   
C  1.06992  -2.69521  -1.49655   1.55292   -0.414327  -1.56992  
C  0.178666 -3.29023  -2.4314   -0.275158   1.41642    1.35605  
C  0.494523 -4.38305  -3.14163   1.49634   -2.04384    0.112518 
C  1.76186  -4.98769  -2.97341   0.249415   2.95446    0.216768 
N  2.1491   -6.00876  -3.82922   0.0144424 -2.33366    0.0768845
O  3.07279  -5.95359  -4.60072   0.374391   0.915806  -0.0670972
O  1.51603  -7.03573  -3.65187  -0.568117  -0.441252  -0.225391 
C  2.70376  -4.33847  -2.16881  -0.831758  -0.367262  -0.339374 
C  2.36451  -3.24421  -1.40755  -0.25077   -0.0607435  0.0294319
C  2.23215   1.06327   1.55974   0.347314  -0.84581   -2.16727  
C  1.91291   2.16243   2.31605   0.445686   0.765875  -0.935529 
H  1.7886    5.67783   1.9356    0.430653  -0.18989   -0.281959 
H  2.41122   4.91032   3.43853  -0.522835  -0.033667  -0.123812 
H  0.882991  5.88811   3.34552  -0.0626156  1.23973    1.19336  
H -0.436381  4.17961   4.26479  -0.25609    0.598415   1.8201   
H -1.48929   4.92731   3.0639    0.822222  -0.574486  -0.503248 
H -1.13537   3.13047   3.21365  -0.305527   0.193402  -0.757774 
H -0.509955  3.32488   0.336945 -0.480433   1.09546   -0.486919 
H  0.356659  1.69382  -1.15114  -0.588697  -0.174294  -1.15568  
H  2.58572  -0.479744 -0.934791  1.77291   -1.08797   -0.810334 
H -0.297317 -1.42426  -0.656362  0.325468   0.556644   0.363637 
H -0.78152  -2.83423  -2.59962  -0.174447   0.163297   0.117683 
H -0.145105 -4.94123  -3.77564  -0.804532   0.110079  -0.541879 
H  3.68509  -4.71891  -2.13358   0.928937  -0.403922   0.05732  
H  3.15525  -2.85157  -0.772656 -0.502488   0.204699  -0.0344226
H  2.99856   0.384539  1.92633  -0.305415  -0.0860267 -0.0459605
H  2.56182   2.37148   3.15604  -0.550909  -0.0341651  0.318424 
36
Energy=-230.75323514 Properties=species:S:1:pos:R:3:forces:R:3
C  6.43626  -2.0948    -1.68839   0.258551   0.438697  -0.890324  
N  5.18319  -1.67242   -2.28096   0.598149  -0.897352   0.538667  
C  5.09169  -1.37048   -3.65547  -0.226145  -1.30693   -1.25614   
C  4.17926  -1.28954   -1.43665  -1.1294     0.749196   1.46037   
C  3.04697  -2.10247   -1.27186   0.683012   1.14409   -0.661684  
C  2.03193  -1.76588   -0.427498  0.164715   0.81897    0.668889  
C  2.04463  -0.595077   0.325369 -0.710335   2.75989   -3.18006   
C  0.620118 -0.0292382  0.635764  1.48815    0.12407    0.450751  
C -0.388445  0.780347   0.236843  2.78564   -1.06119   -1.50758   
C -1.46483   1.19211    1.06064  -1.94492    0.448474   1.11403   
C -1.29613   1.98883    2.22645   1.3722    -0.8212    -1.24787   
C -2.32376   2.377      2.99571  -2.31931   -0.631842   0.549942  
C -3.64107   1.99224    2.65411   1.80275   -0.207709  -1.16753   
N -4.71091   2.47101    3.39395  -1.45247    0.860977  -0.251894  
O -4.59356   2.78885    4.55009   0.640632  -0.137804   0.803477  
O -5.74533   2.65525    2.77514  -0.424512  -0.257169  -0.213019  
C -3.84386   1.33245    1.43773   0.384583   0.218087   0.735553  
C -2.78685   0.896653   0.673002  0.167812   0.233751   0.126561  
C  3.197     0.258479   0.125988 -1.58281   -0.690884   1.21023   
C  4.25756  -0.112114  -0.661376  0.186372  -1.06586    0.80356   
H  6.98892  -2.62629   -2.46112  -0.0306074 -0.51916    0.0596554 
H  6.4363   -2.67848   -0.750147 -0.577728   0.516564  -0.624393  
H  6.91871  -1.16091   -1.62449   1.77038    1.01239    1.1557    
H  4.15909  -1.83733   -3.84805  -1.67903    0.0859729 -1.13568   
H  5.07944  -0.367572  -4.16831   0.55234   -0.414452   1.22168   
H  5.75102  -2.07792   -4.16749   0.563948   0.569668  -0.252872  
H  2.82348  -2.79471   -2.03452   0.217023  -1.23215   -0.32231   
H  1.19878  -2.39507   -0.35332  -1.11044   -0.759432   0.00473699
H  0.524699 -0.472622   1.5762   -1.00304   -0.234399   1.98401   
H -0.486876  1.15498   -0.792163  0.458004  -0.129124   0.310303  
H -0.307398  2.31914    2.49384   0.270319  -0.125952  -0.0553332 
H -2.27192   2.8795     3.92708   0.545862   0.587323   0.525488  
H -4.83154   1.14876    1.1219   -0.957451  -0.24506   -0.210905  
H -3.05411   0.34279   -0.223845  0.510508   0.100872   0.134991  
H  3.28469   1.16172    0.725087 -0.231096  -0.037762  -0.241085  
H  5.1796    0.433661  -0.511882 -0.0416297  0.106451  -0.639923  
36
Energy=-231.171370728 Properties=species:S:1:pos:R:3:forces:R:3
C  5.27323   1.20553    3.92843   -1.2785     -0.158954    0.496927 
N  4.25754   2.03103    3.31347   -0.521296   -0.549399    0.222034 
C  3.92414   3.29031    3.85162    1.15198     2.03401     1.00937  
C  3.39719   1.51808    2.38393   -0.934697   -1.56116    -0.944904 
C  3.49502   1.90957    1.03959   -0.856275    0.302054    1.56631  
C  2.66829   1.40946    0.0788897 -1.69874    -1.26949    -0.446026 
C  1.67012   0.481554   0.362441  -2.30495    -0.917316    3.2941   
C  0.400087 -0.101288  -0.256738   3.27719    -0.186004   -2.39894  
C  0.5168   -1.06239   -1.20248    1.19142    -0.261948   -0.154947 
C -0.413439 -1.42649   -2.21938   -2.00778    -0.489449    0.518638 
C -0.420139 -2.71339   -2.8245     1.23099     0.794056    0.918782 
C -1.38014  -3.11256   -3.67157   -1.50483     0.855526   -1.46501  
C -2.44271  -2.23602   -3.99197    0.342702    0.932468    2.30682  
N -3.53363  -2.67937   -4.72705    0.47531    -0.865114   -1.75812  
O -4.58269  -2.09576   -4.82857   -0.353481    0.756545    0.707818 
O -3.28108  -3.67359   -5.38633   -0.312291   -0.965827   -0.436053 
C -2.53276  -1.02388   -3.30014    0.601278   -0.438852   -0.304736 
C -1.52555  -0.597273  -2.46615   -0.0738203  -0.0501675  -0.258354 
C  1.54855   0.107094   1.75573    0.661726   -0.0206224  -1.12216  
C  2.42752   0.546073   2.71322    0.810252   -0.55252    -0.48414  
H  4.7874    0.30447    4.29868    0.0338474  -0.301589    0.667203 
H  5.87295   1.67213    4.73066   -0.511111   -0.012674   -0.713904 
H  5.83147   0.873639   3.09944    1.47789    -0.321151   -0.739993 
H  4.78045   3.80504    3.49584    0.85066     2.26625    -0.461391 
H  3.02414   3.921      3.6042     0.591153   -1.6005      0.0660152
H  4.14429   3.30349    4.9234    -0.925103   -0.163368    0.40363  
H  3.97524   2.82342    0.827315   1.13674     0.443451   -0.310489 
H  2.76717   1.74696   -0.906924   0.131987    0.453918   -1.29085  
H -0.552458  0.298987  -0.10659   -0.832447    0.905074    0.531045 
H  1.41894  -1.679     -1.32424    0.112252    0.724325    0.364717 
H  0.361395 -3.41043   -2.57646    0.250269   -0.00260445  0.0912027
H -1.40215  -4.00773   -4.23799    0.29441    -0.904824    0.0257828
H -3.38355  -0.420956  -3.44725   -0.823088    0.563205   -0.212303 
H -1.66803   0.385928  -2.02395    0.400399   -0.311303    0.0615942
H  0.819098 -0.65192    2.02822    0.00297728  0.279427   -0.0660893
H  2.44401  -0.0108682  3.64054   -0.0870141   0.594529    0.316416 
36
Energy=-233.508401521 Properties=species:S:1:pos:R:3:forces:R:3
C -6.56049    1.52532    1.21206    0.6227      0.199004    -0.337167 
N -5.4789     1.22231    2.11947   -1.40652     0.769722     1.01724  
C -5.72309    1.24935    3.56052    0.133481    0.23609     -0.598751 
C -4.26962    0.811907   1.63578    1.66123     0.0326595   -1.19997  
C -3.43787    1.66682    0.855622  -0.506163   -0.402519     0.549613 
C -2.24082    1.2429     0.340148   0.446137    0.317442     0.0128376
C -1.7566    -0.0448314  0.567558   0.0184251  -0.105516    -0.122078 
C -0.521412  -0.558775   0.037336   0.154052   -0.0132875   -0.117357 
C  0.327952   0.115198  -0.758418  -0.114845    0.24582     -0.274241 
C  1.52864   -0.403226  -1.36015    0.527026   -0.245807     0.0744519
C  2.24937   -1.512     -0.865686   0.176288    0.061843    -0.454761 
C  3.39718   -1.97527   -1.48853   -0.227481    0.000590734  0.0706646
C  3.84109   -1.33667   -2.63322   -0.0887      0.605859    -0.375045 
N  4.99412   -1.80854   -3.34563   -0.597524   -0.382487    -0.174378 
O  5.54487   -2.82347   -2.95742    0.0147168   0.301136     0.132196 
O  5.27979   -1.2152    -4.36588    0.394848    0.0863556   -0.0854562
C  3.15712   -0.210181  -3.13667    0.379746   -0.509281     0.151957 
C  2.0375     0.256374  -2.49759    0.280443   -0.31005      0.300819 
C -2.56951   -0.884764   1.31936    0.296698   -0.537302    -0.155007 
C -3.77542   -0.490325   1.80454   -0.869201    0.65418      0.474537 
H -7.13699    0.628181   1.02965   -0.554757   -0.371151     0.088351 
H -6.08899    1.75409    0.255193  -0.206033    0.365742    -0.0856591
H -7.23228    2.33696    1.52939    0.46972    -0.218272     0.0441984
H -6.78058    1.15083    3.85387    0.45733     0.141356    -0.433837 
H -5.1663     0.443291   3.96599    0.350696   -0.985055     0.680116 
H -5.26932    2.14961    4.00655   -0.429362    0.120846    -0.13913  
H -3.71224    2.69232    0.726207  -0.302543    0.324962    -0.145461 
H -1.5957     1.93665   -0.18946   -0.306855    0.0272127    0.0157687
H -0.303474  -1.59845    0.260132  -0.0167416   0.1223       0.131213 
H  0.0748613  1.12352   -1.09241    0.0667926  -0.263091     0.19626  
H  1.94512   -2.03974    0.0114854 -0.344119   -0.00792133   0.352446 
H  3.9529    -2.83935   -1.13585   -0.181181    0.205784     0.0674695
H  3.53873    0.247227  -4.03595   -0.00794803  0.0970536    0.0278578
H  1.56894    1.15267   -2.85217   -0.254694    0.126184    -0.132231 
H -2.25582   -1.9013     1.47104    0.082093   -0.269854     0.0844828
H -4.41433   -1.17671    2.31616   -0.117761   -0.420547     0.358052 
36
Energy=-232.750390048 Properties=species:S:1:pos:R:3:forces:R:3
C -6.55587   1.53217    -0.252462  -1.05564   -0.645696  -0.097784 
N -6.11383   0.164147   -0.0983038  0.0557427 -0.0118958  1.05978  
C -7.03144  -0.974491   -0.090601   0.6546     0.437584  -0.161569 
C -4.76759  -0.0551441  -0.0329306  2.31681    0.112987   0.741509 
C -3.97593   0.420934    1.05241   -0.68782   -0.458334  -0.565204 
C -2.61934   0.231842    1.09981    0.421855  -0.103372   0.289751 
C -1.9371   -0.457153    0.0976778 -0.287452   0.96865    0.0843096
C -0.493293 -0.525649    0.0194361  1.00215   -0.34598    0.124033 
C  0.439075  0.393239    0.32801   -1.67813    0.592057  -1.30362  
C  1.86833   0.32114     0.0914603  1.40518   -1.05991    0.305803 
C  2.59478   0.320984   -1.11915   -0.405024  -0.0361087  0.609745 
C  3.97105   0.162264   -1.14652    0.0435281  0.271601   0.240861 
C  4.65055   0.00982042  0.0493941 -0.435027   0.237766   0.338895 
N  6.0825   -0.0895905   0.0574731  0.290784   0.366242   0.653769 
O  6.74549   0.696073   -0.596203  -0.5205    -0.447068  -0.114078 
O  6.5428   -0.905633    0.829996   0.19442   -0.132103  -0.0821437
C  3.94963  -0.0202819   1.27335    0.873438  -0.0787255 -0.600859 
C  2.585     0.110982    1.28729    0.312929   0.074066  -0.636482 
C -2.70408  -0.914131   -0.967413   0.818202  -0.266605  -0.195525 
C -4.04332  -0.70103    -1.04624   -1.25451    0.171692   0.403545 
H -7.38008   1.68125     0.432316  -0.287266   0.41752    0.47763  
H -7.00747   1.56543    -1.24503    0.0645072  0.592085  -0.413213 
H -5.81858   2.33864    -0.122925  -0.039448  -0.871274  -0.0498871
H -7.94984  -0.836061    0.502214   0.561228   0.187836  -0.0146632
H -7.28577  -1.11655    -1.11005   -0.94605   -0.414607  -1.21861  
H -6.51022  -1.90287     0.195322  -0.0798247  0.61892    0.334387 
H -4.45553   0.874239    1.89393   -0.284318   0.318246   0.177222 
H -2.05284   0.542277    1.97197   -0.118349   0.14886   -0.0969168
H -0.162216 -1.49637    -0.335742   0.276111   0.0175856 -0.125659 
H  0.135844  1.41245     0.576156  -0.199169  -0.262176   0.321676 
H  2.11644   0.438663   -2.06669   -0.508544   0.068046  -0.219123 
H  4.54965   0.180933   -2.0656    -0.298763  -0.0104697  0.0989453
H  4.52583  -0.133586    2.17817   -0.0396585 -0.0928747  0.0710043
H  2.06071   0.0176982   2.21737   -0.171235   0.14404    0.189812 
H -2.20679  -1.40272    -1.78517    0.137932  -0.159319  -0.224206 
H -4.59812  -0.997185   -1.9097    -0.132687  -0.349271  -0.403138 
36
Energy=-232.763009896 Properties=species:S:1:pos:R:3:forces:R:3
C -6.7792    -0.72117    0.316598  0.420867   0.0819369   0.20185   
N -5.9499    -0.0041359  1.25676  -0.767115   0.519678    0.743768  
C -6.44333    0.430409   2.56409   0.500656  -0.890152   -0.443587  
C -4.64102    0.237834   0.95182   1.99992    0.827637   -1.4067    
C -4.26081    1.07704   -0.13561  -0.409668  -0.325425    1.07924   
C -2.94738    1.29084   -0.463529  0.931137   0.503814   -0.150432  
C -1.90486    0.715771   0.262345 -0.292444  -2.22192    -0.670928  
C -0.48936    0.552029  -0.134699  0.434076   1.68316     0.00681457
C  0.294386  -0.364592  -0.730042 -1.28494   -0.140241    0.782191  
C  1.71363   -0.247977  -0.943879  0.678119   0.36947    -0.297258  
C  2.46623    0.924619  -0.716021  0.228611  -0.39625    -0.201557  
C  3.82852    0.979256  -0.963461 -0.0924914 -0.0528101   0.033887  
C  4.46795   -0.152639  -1.43791  -0.189161  -1.23145     0.39136   
N  5.89647   -0.180779  -1.59104  -0.203431  -0.124122   -1.16897   
O  6.48757   -1.24429   -1.53058  -0.349803   0.330923    0.316089  
O  6.39856    0.869327  -1.93712   0.373612   0.242704    0.370909  
C  3.73842   -1.33133   -1.70007   0.608287   0.512732    0.214686  
C  2.38614   -1.36659   -1.47699   0.0617259  0.538299    0.0286643 
C -2.27169   -0.111368   1.31723   0.463434  -0.206871    0.0237795 
C -3.56949   -0.362478   1.63004  -1.4463     0.286872    0.268195  
H -7.26471   -1.53251    0.842417 -0.481987  -0.216658    0.204092  
H -6.09699   -1.20883   -0.381278 -0.147706   0.241021   -0.271453  
H -7.53389   -0.12327   -0.216037  0.226964   0.0165132   0.119272  
H -6.65108    1.50569    2.68513   0.321886  -0.279928   -0.308723  
H -7.34157   -0.119818   2.68478  -1.19087   -0.246466    0.339648  
H -5.7837     0.060506   3.36619   0.0833782  0.46895    -0.230191  
H -5.01257    1.61848   -0.669819 -0.356267  -0.00349918 -0.255414  
H -2.68596    1.99054   -1.25095  -0.132985  -0.207642   -0.13693   
H -0.0338008  1.47666    0.205275  0.724531   0.170243   -0.256732  
H -0.111242  -1.34785   -0.976998 -0.0983966  0.345642   -0.136605  
H  2.01926    1.82178   -0.347469 -0.389314   0.183533    0.163036  
H  4.4282     1.86493   -0.774213 -0.261224  -0.103122   -0.0204206 
H  4.28427   -2.1886    -2.06157  -0.0478439 -0.0470634  -0.05533   
H  1.83523   -2.24593   -1.74511  -0.171247  -0.233004    0.0791336 
H -1.49797   -0.615356   1.86687   0.198541  -0.152472    0.138645  
H -3.82589   -1.05946    2.39786   0.0574406 -0.244033    0.505969  
36
Energy=-233.011764398 Properties=species:S:1:pos:R:3:forces:R:3
C  3.0013    -3.67422   1.50326  -0.339536   0.331304   -0.360854 
N  1.58995   -3.85039   1.25398  -0.117433  -1.4096     -0.508983 
C  0.966667  -5.17144   1.3358   -0.0302744  0.858131    0.552728 
C  0.797976  -2.76773   0.998354 -0.592394   2.10333    -1.13234  
C  0.958621  -1.97357  -0.174182 -0.108229  -0.663682    0.754129 
C  0.1874    -0.866023 -0.41273  -0.649582   0.416624   -0.5302   
C -0.815153  -0.463818  0.469063 -0.170901  -0.497145    0.404785 
C -1.75474    0.626725  0.332847  0.205211   0.994281   -0.922948 
C -2.218      1.08188  -0.844909  0.4483    -0.523886   -0.121619 
C -3.00805    2.26282  -1.08016  -0.852124   0.813578    0.167216 
C -4.07276    2.68109  -0.252657  0.405242   0.196895   -0.408676 
C -4.77267    3.85182  -0.496692  0.0496658  0.355867   -0.154459 
C -4.40841    4.63585  -1.57733   1.18476   -0.366664   -0.691648 
N -5.01765    5.90569  -1.85855  -1.29212    0.27579     0.622221 
O -5.97035    5.91244  -2.61779   0.577995   0.00396202 -0.0203593
O -4.64155    6.86389  -1.21436   0.202043  -0.197225   -0.315356 
C -3.3659     4.23131  -2.43745  -0.735597   0.437566    0.45279  
C -2.69731    3.0577   -2.20238  -0.420186  -0.302327    0.36172  
C -0.968131  -1.22976   1.6186   -0.104816   0.447154    0.355583 
C -0.185924  -2.30754   1.88644   0.810459  -1.05531    -0.0952683
H  3.17354   -3.65678   2.5712    0.227921  -0.299347    0.575682 
H  3.24058   -2.665     1.16492   0.261015  -0.1417     -0.250563 
H  3.66282   -4.41867   1.03534  -0.401874   0.20138    -0.0120235
H  1.07958   -5.81861   0.451229 -0.0252173  0.491596    0.0531745
H  1.44314   -5.62301   2.16839   0.54562   -1.03762     0.781266 
H -0.0911092 -5.08873   1.63508   0.290706   0.130052   -0.539376 
H  1.64722   -2.2858   -0.930497  0.439463  -0.0900392  -0.128917 
H  0.28342   -0.322192 -1.34706   0.204302  -0.0304622   0.106601 
H -1.96254    1.20612   1.22681  -0.214812  -0.296142    0.0303762
H -1.92716    0.583658 -1.77201   0.0524542 -0.0492091   0.296789 
H -4.38866    2.11269   0.594473  0.12105   -0.424709    0.257621 
H -5.58006    4.20108   0.140479  0.161322  -0.270645   -0.0380724
H -3.11507    4.88116  -3.26105   0.0720568 -0.10343    -0.100421 
H -1.95479    2.73025  -2.90244   0.309325  -0.0647678  -0.0404548
H -1.69407   -0.920607  2.34811  -0.233903   0.0256561   0.174888 
H -0.273735  -2.83552   2.81089  -0.279915  -0.259247    0.42497  
36
Energy=-232.480203097 Properties=species:S:1:pos:R:3:forces:R:3
C -4.59085   4.71305   -0.85132   -0.184868   0.0569762   0.821213 
N -3.67445   4.27659    0.177054   0.858467   0.586198    0.417825 
C -3.43427   5.00154    1.42572   -1.19334   -0.381777   -0.419859 
C -3.04173   3.07723    0.0160558  1.27708   -1.93674    -1.2298   
C -2.11314   2.84824   -1.04065   -0.728325   0.306901    0.927351 
C -1.50558   1.63338   -1.2233     0.909061  -1.15639    -0.0270845
C -1.74498   0.555611  -0.371521  -0.703406   0.0421927   1.65334  
C -1.26236  -0.830759  -0.223501   1.76633    0.00564043 -2.13563  
C -0.150519 -1.26383    0.3971    -0.175217   1.44664    -1.03474  
C  0.559782 -2.48883    0.108737  -0.313382  -1.56461     0.473921 
C  0.741231 -3.10509   -1.14849   -0.0877383  0.131026    0.560282 
C  1.37656  -4.32967   -1.27815    0.100904  -0.0794141   0.129762 
C  1.85431  -4.95882   -0.141891  -0.120615   0.248628    1.05954  
N  2.57084  -6.20097   -0.203886   0.396614   0.100174   -0.819491 
O  2.26252  -6.99096   -1.07851   -0.0833458  0.150258    0.274345 
O  3.51728  -6.33501    0.545028  -0.265858  -0.11065     0.229616 
C  1.66513  -4.38054    1.13093    0.373185  -0.416488   -0.612501 
C  1.01162  -3.18129    1.25073    0.211461  -0.202093   -0.54888  
C -2.65759   0.771902   0.654083  -0.302113  -0.0509044   0.0767725
C -3.29574   1.9589     0.824351  -0.463786   1.41935    -0.0221779
H -5.09993   5.59159   -0.477848  -0.0035604  0.430256   -0.0895711
H -5.3638    3.94527   -0.908851  -0.115828  -0.148062   -0.525147 
H -4.16689   4.92682   -1.84395    0.129248  -0.18784     0.382196 
H -2.45425   4.87097    1.91208   -0.47414   -0.356667   -0.5854   
H -3.56325   6.01875    1.15593    0.205051   1.2845     -0.0251081
H -4.25754   4.79663    2.12966    0.325903  -0.217945    0.29578  
H -1.81966   3.66269   -1.6685    -0.0879085  0.281926   -0.301799 
H -0.749766  1.50867   -1.99216   -0.144969   0.0816276  -0.0841749
H -1.73687  -1.48597   -0.947102  -0.0709807 -0.340781    0.156307 
H  0.411556 -0.584419   1.04114   -0.337663  -0.118543    0.0311137
H  0.39372  -2.65784   -2.05387   -0.21653    0.461179   -0.182968 
H  1.54463  -4.80922   -2.23817   -0.156397   0.208631    0.132588 
H  2.06293  -4.90658    1.98451   -0.0781111 -0.0131933   0.0804789
H  0.815592 -2.78859    2.22847    0.0225303  0.219256    0.184523 
H -2.90892  -0.0501878  1.29887   -0.0451853 -0.154139    0.239057 
H -4.04719   2.07746    1.57424   -0.222561  -0.0251272   0.518317 
36
Energy=-231.737569438 Properties=species:S:1:pos:R:3:forces:R:3
C -3.67043   -4.74514   2.26425   -0.378067   -1.0747    -0.893457 
N -3.57524   -4.18086   0.93607    0.00324878 -0.530406  -0.171743 
C -4.38455   -4.65525  -0.18581    0.273731    0.608035   0.405523 
C -2.7705    -3.08998   0.771456   2.07081     1.47844    0.0124098
C -1.35371   -3.16866   0.905124  -1.1317      0.0191246 -0.280865 
C -0.549462  -2.06653   0.77537    1.04779     1.14415   -0.275542 
C -1.06992   -0.806258  0.483345  -2.26455     1.83001   -0.443576 
C -0.630514   0.619266  0.353678   3.11423    -1.0636    -0.0109145
C -0.824351   1.58795  -0.558995  -0.34299    -2.38427   -1.23645  
C  0.0491229  2.68802  -0.933786   0.785643    1.5193     1.35317  
C  1.08045    2.78598  -1.893     -0.713327   -0.201572   0.559893 
C  1.83426    3.93912  -2.04162   -0.202996    0.456601   0.0204803
C  1.55892    5.02707  -1.23187   -1.18065     0.0121952  0.784503 
N  2.22071    6.29352  -1.3792     1.37116    -0.160148  -0.464485 
O  3.00022    6.62513  -0.50369   -0.630255    0.0471633 -0.0414619
O  2.07891    6.87723  -2.43455   -0.23924    -0.0192116  0.245123 
C  0.552052   4.9508   -0.246635   0.785565    0.403628  -0.534109 
C -0.170119   3.796    -0.0899201  0.613225    0.0859997 -0.448693 
C -2.45195   -0.723487  0.362288  -0.685264   -0.318445   0.0113081
C -3.26426   -1.79988   0.525768  -0.63623    -1.29699    0.0482567
H -2.79153   -5.35055   2.44167    0.53144    -0.139844   0.467808 
H -4.48923   -5.46048   2.17432   -0.234066    0.077347   0.502226 
H -3.82724   -4.06488   3.11478   -0.0304427   0.109966  -0.657653 
H -4.42572   -5.74941  -0.308898   0.378891    0.417382   0.182477 
H -5.35736   -4.28438   0.014818  -1.603      -0.0125389 -0.0725455
H -4.08949   -4.16058  -1.12578    0.359134   -0.400104   0.457935 
H -0.890133  -4.1234    1.03647    0.0835922  -0.329437   0.21275  
H  0.530444  -2.16878   0.811369  -0.0450516  -0.108445   0.165203 
H  0.221716   0.702857  1.02059    0.401178    0.72725    0.0306768
H -1.60272    1.47286  -1.31611   -0.12471    -0.309435   0.132923 
H  1.32823    1.97562  -2.54294   -0.138723   -0.507792  -0.122334 
H  2.61694    4.0411   -2.78785   -0.196319   -0.250869   0.122634 
H  0.370804   5.82847   0.353682  -0.0349648  -0.032941   0.131002 
H -0.883796   3.73027   0.706932  -0.274225   -0.0327215  0.0586801
H -2.89499    0.240371  0.190722  -0.207641    0.0901809 -0.0610234
H -4.32716   -1.69639   0.500978  -0.525219    0.1467    -0.190127 
36
Energy=-232.571471369 Properties=species:S:1:pos:R:3:forces:R:3
C -4.54023    4.30817   -1.50025    -0.492776   -0.514637    0.75314  
N -4.45327    3.01839   -2.14461    -0.940649    1.38618    -1.51234  
C -5.05106    2.83681   -3.46623     0.0651785  -0.174589    0.658742 
C -3.70715    2.02077   -1.58532     0.815265   -1.44486     1.58379  
C -4.07179    1.40401   -0.353249   -0.0818277   0.350279   -1.19598  
C -3.30356    0.427877   0.225831    0.270133   -0.860554    0.330664 
C -2.12993   -0.0341677 -0.368782    1.02675     1.8639      0.455523 
C -1.05151   -0.812127   0.268055   -0.567549   -1.4094      0.230296 
C  0.0398542 -0.573135   1.01685    -0.8063      0.839845   -0.977859 
C  0.964001  -1.56553    1.50108     0.293789   -0.755904    0.433157 
C  0.751293  -2.95963    1.43376     0.409029    0.314471    0.209403 
C  1.67174   -3.86528    1.93638     0.314386   -0.00365136 -0.103503 
C  2.83602   -3.38627    2.51098     0.419703    1.3267     -0.116655 
N  3.8893    -4.24926    2.96871    -0.558822   -1.22038     0.495091 
O  4.08722   -4.30654    4.1694      0.203519    0.422687   -0.418765 
O  4.40789   -4.97875    2.14804     0.0654356   0.313677    0.012528 
C  3.06504   -1.9982     2.61628     0.00938293 -0.924569    0.100305 
C  2.13557   -1.11016    2.13971    -0.398146   -0.403503   -0.109755 
C -1.76562    0.5719    -1.56522     0.508652   -0.304603    0.0693221
C -2.49712    1.56669   -2.13135    -1.18677     0.710903   -0.440011 
H -3.59165    4.56557   -1.04811     0.485378    0.211215   -0.107982 
H -5.21619    4.14671   -0.659267   -0.450724    0.692305    0.260004 
H -4.88409    5.1394    -2.13395     0.105237   -0.670418    0.086962 
H -5.37945    3.76663   -3.9578      0.162066   -0.38313     0.56441  
H -4.30701    2.367     -4.05769     0.739918   -0.352501   -1.08019  
H -5.87089    2.1013    -3.41937    -0.194195    0.418839    0.107301 
H -5.00769    1.65075    0.101582   -0.267027    0.28334     0.1888   
H -3.64219   -0.0736615  1.12679     0.044213    0.265226    0.0704512
H -1.28296   -1.84021    0.00817484  0.363594   -0.514462    0.305009 
H  0.36107    0.455      1.19595    -0.328637   -0.181422    0.105492 
H -0.129026  -3.37778    0.997078   -0.389408    0.0918356  -0.199099 
H  1.53606   -4.94121    1.87465    -0.162535    0.25824    -0.0507957
H  3.99129   -1.67575    3.0653     -0.0400395   0.130027    0.0639403
H  2.29193   -0.0603392  2.28821     0.0570605   0.275257   -0.138364 
H -0.839852   0.280712  -2.02664     0.260901   -0.0644344  -0.118215 
H -2.15764    2.06705   -3.01195     0.245819    0.0280815  -0.514819 
36
Energy=-233.273544291 Properties=species:S:1:pos:R:3:forces:R:3
C  4.28616   0.237095  -1.85506   -0.11568    -0.060014   0.511456 
N  3.48667  -0.830009  -1.29977    0.99018    -0.755493  -0.356159 
C  4.04192  -2.16598   -1.08682    0.370319    0.920718  -0.589607 
C  2.22258  -0.557103  -0.861209  -2.16685     0.853507  -0.0389345
C  1.18934  -0.135602  -1.74782    0.85622    -0.396472   0.518601 
C -0.069436  0.172824  -1.30204   -0.994876   -0.220731   0.0582848
C -0.4186    0.0712739  0.0441475  0.47895    -0.46035    0.402962 
C -1.70124   0.271612   0.687787  -0.981203    0.717916  -0.801243 
C -2.88248  -0.0802646  0.149524   0.379      -0.0839431 -0.428987 
C -4.19409   0.276984   0.624121  -0.703315    0.0386805  0.697526 
C -4.52902   0.425148   1.98764   -0.2705      0.20729   -0.342238 
C -5.79942   0.802679   2.39212    0.166123    0.153983  -0.0941083
C -6.76186   1.05037    1.42904    0.118412    0.0271625 -0.46147  
N -8.07058   1.50113    1.8086     0.0941734   0.541633  -0.439824 
O -8.19727   2.20403    2.79552    0.207462   -0.504059  -0.0611724
O -8.96579   1.23132    1.03376   -0.314322   -0.0937074  0.0865901
C -6.46484   0.88562    0.0597644 -0.414855    0.0912123  0.723032 
C -5.21221   0.485902  -0.328545   0.0493073  -0.185793   0.532689 
C  0.589025 -0.329657   0.913319  -0.0954645   0.373432   0.430014 
C  1.85104  -0.601973   0.491      1.07189    -0.347765  -0.704531 
H  5.30426   0.103172  -1.51445    0.432524   -0.143854  -0.140753 
H  3.94793   1.15468   -1.37146   -0.0910913   0.231013  -0.379729 
H  4.27417   0.33644   -2.95085   -0.151804   -0.135753   0.215326 
H  4.59819  -2.31424   -0.147339  -0.00835887  0.253754  -0.260488 
H  3.22215  -2.83741   -1.12297   -0.806285   -0.754513   0.27361  
H  4.65806  -2.43609   -1.96016    0.148538    0.247932   0.417224 
H  1.37114  -0.128544  -2.80165    0.234466    0.179508  -0.347109 
H -0.855176  0.421927  -2.00809    0.176996    0.124389  -0.0280632
H -1.70486   0.908512   1.56665    0.104857   -0.332287   0.140567 
H -2.90756  -0.622153  -0.79813    0.213903    0.11683    0.18832  
H -3.82067   0.249001   2.7672     0.496403   -0.150058   0.067304 
H -6.07014   0.942761   3.43468    0.18987    -0.120272  -0.175629 
H -7.24699   1.09863   -0.651858   0.00326355 -0.073872  -0.0686013
H -5.02181   0.299274  -1.36659    0.163136    0.104618  -0.254332 
H  0.37363  -0.368193   1.9654    -0.0549271  -0.0852566  0.274447 
H  2.62622  -0.836411   1.18757    0.223539   -0.279383   0.435026 
36
Energy=-232.406757732 Properties=species:S:1:pos:R:3:forces:R:3
C -6.21296  -2.98266  -0.0771905  0.303341   0.494658  -0.497391   
N -5.62952  -1.9743    0.776273  -1.60066   -0.20408    1.29261    
C -6.30245  -1.55766   2.00639   -0.266162  -0.890975  -0.644711   
C -4.36914  -1.50888   0.532208   1.84576    0.707574  -1.31867    
C -4.05719  -0.745057 -0.629941  -0.431941  -0.574082   0.949517   
C -2.78476  -0.308825 -0.892593   0.964607   0.823506  -0.0670969  
C -1.7241   -0.569241 -0.0256314 -0.313905  -0.214184   1.17316    
C -0.322125 -0.162114 -0.0109969  0.779466   1.0845    -1.84298    
C  0.122279  1.10728  -0.0151889 -1.3181     2.04676   -0.416499   
C  1.38082   1.75009  -0.373266   1.25584   -1.64651    0.19305    
C  1.8001    3.0981   -0.353428  -0.402845  -0.652627   0.028382   
C  3.1051    3.46274  -0.64335    0.0452726 -0.244746  -0.162571   
C  4.02315   2.47392  -0.950889  -0.211624  -0.853546   0.709346   
N  5.40641   2.80923  -1.14572    0.471258  -0.69046   -0.741286   
O  6.26458   2.29232  -0.452575  -0.657368   0.279641  -0.0591214  
O  5.62889   3.49807  -2.1207     0.145658   0.452578   0.181906   
C  3.62823   1.1206   -1.00425    0.654045   0.681335   0.0100746  
C  2.32824   0.773137 -0.741705   0.74126    0.760839  -0.320541   
C -2.02225  -1.32248   1.10364    0.309822  -0.347982   0.000158281
C -3.27077  -1.79358   1.35747   -1.37857   -0.246181   0.0276908  
H -5.56738  -3.84969  -0.121461   0.126143  -0.61266    0.194596   
H -6.17773  -2.55627  -1.08078   -0.489457  -0.164456  -0.340938   
H -7.23402  -3.2965    0.186785   0.524969   0.439683   0.0575208  
H -5.85976  -1.90488   2.95376   -0.0944332 -0.134769  -0.34123    
H -6.31263  -0.497615  1.98754    0.165176   1.22203    0.329472   
H -7.36445  -1.84473   1.93541    0.480672  -0.245043   0.193012   
H -4.84548  -0.435374 -1.2829    -0.308738  -0.0937641 -0.30232    
H -2.59021   0.330869 -1.74751   -0.0945652 -0.152438  -0.0525825  
H  0.378119 -0.953924 -0.257483  -0.108221  -0.171861   0.415673   
H -0.583575  1.93021   0.114751  -0.625469  -0.443704   0.289767   
H  1.13035   3.89613  -0.118705  -0.508081   0.121417   0.223576   
H  3.45169   4.4917   -0.612291  -0.301885  -0.164933   0.0141803  
H  4.38302   0.387261 -1.24098   -0.0163257 -0.0927016 -0.0380784  
H  2.02826  -0.249735 -0.852943   0.10165   -0.0957491  0.0854274  
H -1.22119  -1.58947   1.7683     0.180718  -0.0180112  0.237081   
H -3.45911  -2.43194   2.19301    0.0326955 -0.159063   0.539816   
36
Energy=-232.0835201 Properties=species:S:1:pos:R:3:forces:R:3
C  0.242162    3.76159   4.28377   -0.267338  -0.378007  -0.120367 
N  0.0599695   2.33346   4.16874    0.470955  -0.542895   0.907056 
C  0.00279559  1.44436   5.32986   -0.779046   0.761089  -0.46575  
C -0.127193    1.77896   2.93496    0.43815   -0.451834  -2.4355   
C  0.88467     1.80812   1.93165   -0.727317  -0.202896   0.850537 
C  0.683587    1.28336   0.681631  -0.0279452 -0.679864  -1.41715  
C -0.517204    0.670424  0.325475  -3.00131   -0.659379   0.406001 
C -1.21299     0.109299 -0.879325   3.20257   -0.0320518 -1.26116  
C -2.02399    -0.934663 -1.12693    1.63496   -0.0654745  1.92427  
C -2.15539    -1.67745  -2.36538   -0.668634   0.537642  -1.79095  
C -1.21851    -2.48584  -3.04514   -0.463024   0.450839   0.387517 
C -1.5018     -3.05769  -4.2751    -0.2234    -0.0152897 -0.0805147
C -2.74297    -2.83609  -4.84566   -0.80664    0.679068   0.325787 
N -3.12628    -3.43992  -6.09009    0.444953  -0.776099   0.0608253
O -2.25102    -3.65978  -6.90844   -0.18673    0.225537   0.164465 
O -4.28065    -3.80028  -6.20031   -0.0345165  0.335507  -0.11002  
C -3.69049    -2.01176  -4.20303    0.293778  -0.661924  -0.527155 
C -3.39023    -1.42913  -2.99886    0.390193  -0.48374   -0.326568 
C -1.51        0.649029  1.2978    -0.242933   0.201128   0.825887 
C -1.33809     1.19873   2.52803    0.450815   0.43746    1.28286  
H -0.377413    4.11549   5.09701   -0.013188   0.199364   0.482412 
H -0.198154    4.1984    3.38623    0.360349   0.121745  -0.102449 
H  1.27598     4.10887   4.42994   -0.124686  -0.194064  -0.0913967
H  0.723137    0.61125   5.36264   -0.250495   0.376524  -0.443374 
H  0.176331    2.09526   6.14862    0.43371    0.390408   1.07161  
H -1.02843     1.08395   5.47812    0.253713  -0.355146  -0.199917 
H  1.85672     2.18117   2.17583    0.251796   0.309324   0.102283 
H  1.49532     1.25578  -0.0382804  0.0208968  0.203673   0.0542073
H -0.671156    0.549242 -1.71055   -0.2904    -0.227108  -0.842861 
H -2.49039    -1.4689   -0.29664   -0.021493   0.209818   0.0276245
H -0.249612   -2.68893  -2.64453    0.301008   0.0912345  0.451791 
H -0.802593   -3.69967  -4.80314   -0.0156913  0.204373   0.220336 
H -4.646      -1.87665  -4.685     -0.0303624  0.105089  -0.0149683
H -4.09314    -0.751649 -2.55663   -0.157641   0.0714808  0.224733 
H -2.4678      0.233272  1.04382   -0.17769   -0.0154531  0.137928 
H -2.14077     1.23512   3.23191   -0.437367  -0.170078   0.321967 
36
Energy=-234.079473429 Properties=species:S:1:pos:R:3:forces:R:3
C -3.18701   2.1589     3.00232   0.132529    0.166579   -0.430576  
N -1.78527   2.06476    3.34249  -0.184455    0.0293546   0.610877  
C -1.46541   2.24281    4.73247  -0.0516526  -0.262803    0.715705  
C -0.887313  1.48785    2.49926   0.570958   -0.258543   -0.231195  
C -1.10418   1.41912    1.11116  -0.582452    0.027479    0.0404216 
C -0.20933   0.855514   0.238718  0.0748181  -0.005887    0.257988  
C  0.989164  0.309059   0.692518  0.319203    0.0729323   0.794986  
C  1.97848  -0.294119  -0.150854  0.115124   -0.00427735  0.235383  
C  1.88968  -0.464884  -1.48014   0.0543458   0.0705146  -0.265761  
C  2.89434  -1.07273   -2.3109    0.0196852   0.120524   -0.325822  
C  4.00835  -1.75554   -1.80268  -0.184667   -0.307804   -0.463409  
C  4.89753  -2.39364   -2.63898  -0.0202853   0.0759255   0.115272  
C  4.74941  -2.28016   -4.01984  -0.460381    0.180066   -0.383176  
N  5.68109  -2.95051   -4.87538  -0.398134    0.178451    0.134189  
O  6.49299  -3.6616    -4.31669   0.341482   -0.176906   -0.341971  
O  5.58981  -2.78343   -6.08044   0.125651   -0.0923938   0.328748  
C  3.66185  -1.57443   -4.56939   0.322807   -0.2441      0.35796   
C  2.74865  -0.998302  -3.70833   0.453225   -0.176062   -0.358133  
C  1.23557   0.37504    2.09064  -0.445785    0.174512   -0.897481  
C  0.341592  0.955725   2.95446   0.037501   -0.190392    0.374138  
H -3.78311   2.42937    3.87147   0.149085   -0.0816599   0.0215429 
H -3.55103   1.20704    2.60131  -0.0597171   0.105327   -0.00976819
H -3.31627   2.94833    2.2513   -0.162959   -0.135815   -0.00245702
H -1.67795   1.34844    5.37138  -0.00238585  0.3425     -0.4733    
H -0.405692  2.45708    4.84269  -0.00517902  0.1879      0.0101734 
H -2.03181   3.08176    5.1629    0.121101   -0.185966   -0.284896  
H -2.03291   1.77922    0.688878  0.0311959   0.111151    0.143747  
H -0.448872  0.847035  -0.806003 -0.0506407  -0.0187138  -0.220879  
H  2.8794   -0.612108   0.366848 -0.140557   -0.0193937  -0.0601992 
H  1.02296  -0.0937913 -2.01296   0.0216288  -0.0682016   0.0415286 
H  4.10868  -1.87306   -0.749658  0.139781   -0.0116204   0.476848  
H  5.70093  -3.00194   -2.2352   -0.0764136   0.216083   -0.126221  
H  3.54352  -1.53195   -5.65033   0.0814739   0.0296177   0.335427  
H  1.92924  -0.468908  -4.15596  -0.302563    0.118323    0.121868  
H  2.147    -0.0552964  2.45575   0.197433   -0.0626539   0.206422  
H  0.590934  0.917046   4.01831  -0.1808      0.0959524  -0.447977  
36
Energy=-233.388520943 Properties=species:S:1:pos:R:3:forces:R:3
C  0.626192    1.8316    -5.46009   0.389889   -0.108459   0.325173 
N -0.00252796  2.21563   -4.21642  -0.24463     0.282047  -0.684067 
C -1.31938     2.77985   -4.33316  -0.828223   -0.2549    -0.0637131
C  0.439958    1.74887   -3.01787   0.207981   -0.273408   0.884887 
C  1.76484     1.31601   -2.82837  -0.188781    0.195681  -0.478707 
C  2.23911     0.854313  -1.62776  -0.241232   -0.119169   0.815802 
C  1.41406     0.788603  -0.507082 -2.21799    -0.934954  -0.851017 
C  1.62725     0.0890848  0.764031  1.57763     0.679103   0.506039 
C  1.43134    -1.14195    1.26426  -0.175717    0.639744  -1.06382  
C  1.85456    -1.58699    2.56496   0.123271   -0.3465     0.452327 
C  2.2956     -0.721737   3.57607  -0.370187   -0.409735   0.113335 
C  2.61258    -1.19267    4.83104   0.0558864   0.0314861 -0.0839068
C  2.59199    -2.56363    5.07932  -0.308241    0.156923  -0.199643 
N  2.91241    -3.02206    6.39725   0.160186   -0.0683122 -0.299871 
O  2.85061    -4.22557    6.55444   0.0719762  -0.0907532  0.521618 
O  3.24459    -2.20883    7.24384  -0.199737   -0.390553  -0.311221 
C  2.18666    -3.46813    4.0791    0.12144     0.454815   0.410919 
C  1.81197    -2.96434    2.84903   0.252308   -0.0680924  0.406091 
C  0.072996    1.22958   -0.671033  1.10922    -0.228372  -0.27196  
C -0.388521    1.70555   -1.8723   -0.374774    0.218594  -0.335391 
H  0.468352    2.5825    -6.23155  -0.0969638   0.0740916  0.0772381
H  0.230894    0.871803  -5.8092    0.0856932  -0.0456594 -0.111083 
H  1.70758     1.74626   -5.29495  -0.349094   -0.0419364 -0.283264 
H -2.14499     2.08998   -4.02377   0.546716    0.196006  -0.249102 
H -1.40044     3.66163   -3.70312   0.00200076  0.195001   0.113202 
H -1.52833     3.07904   -5.37082   0.222697   -0.126568   0.348942 
H  2.45229     1.29227   -3.66346  -0.0185994   0.0875914  0.142408 
H  3.26412     0.546973  -1.56625   0.2568     -0.21241    0.0937286
H  2.16687     0.823558   1.35576   0.138291   -0.239833   0.749072 
H  0.950649   -1.8987     0.656745 -0.0197922   0.0415169 -0.0878261
H  2.28219     0.328245   3.4026    0.0814122   0.497256  -0.0823304
H  2.85811    -0.506763   5.63587   0.0719526  -0.185906  -0.153606 
H  2.13993    -4.53123    4.30685   0.0683638   0.333923  -0.0871336
H  1.50574    -3.67726    2.10738  -0.161767    0.0275054 -0.297823 
H -0.577381    1.17027    0.179082 -0.249895   -0.0128431  0.132461 
H -1.44688     1.97596   -1.9193    0.501905    0.0470777 -0.0977603
36
Energy=-233.146112969 Properties=species:S:1:pos:R:3:forces:R:3
C  6.51458  -1.87608   -1.40552    0.137693   0.194351   -0.175562 
N  5.57373  -0.929012  -1.96014   -0.0273834 -0.166283   -0.402901 
C  5.8699   -0.428001  -3.27443   -0.196819   0.030105   -0.871729 
C  4.32316  -0.794522  -1.4423    -0.884381   0.253866    0.194257 
C  4.02395  -1.14446   -0.113156   0.576861  -0.395574   -0.288875 
C  2.7757   -1.00593    0.436598  -0.899459   0.485406   -0.103535 
C  1.71426  -0.499428  -0.310217   0.698852   1.25786    -1.53072  
C  0.352756 -0.118904   0.0356387 -1.04003   -0.718885    1.79011  
C -0.04632   0.818998   0.910361   0.977103   0.988647    0.494658 
C -1.30807   1.11406    1.57737   -1.08965   -1.40657    -1.07922  
C -1.9293    2.36248    1.72239    0.202014  -0.524586   -0.280343 
C -3.24597   2.4638     2.11395    0.0371272 -0.0477843   0.289084 
C -3.95069   1.31548    2.46934    0.208266  -0.674218   -0.236326 
N -5.32001   1.43487    2.86948    0.117519  -0.0987377  -0.162788 
O -5.66248   2.5385     3.24587   -0.391538  -0.0676467   0.0865876
O -6.03969   0.452699   2.79325    0.259392   0.37796     0.134527 
C -3.35079   0.0454672  2.36919   -0.23244    0.567052    0.042875 
C -2.04997  -0.0335932  1.91217   -0.723864   0.0822791   0.423401 
C  1.99396  -0.129592  -1.65364    0.401063  -0.609886    0.850934 
C  3.25024  -0.256417  -2.19054    0.0380365 -0.158446   -0.305151 
H  6.02848  -2.82552   -1.19059   -0.102201  -0.139905    0.121553 
H  6.97006  -1.4916    -0.486794   0.0425074 -0.0409913  -0.105764 
H  7.29554  -2.06369   -2.15307   -0.0895844  0.0863605   0.336665 
H  4.96779  -0.160456  -3.88099    0.845847  -0.372733    0.613154 
H  6.47041   0.474568  -3.19825    0.215582   0.225124   -0.0127368
H  6.43609  -1.16874   -3.85807   -0.141923   0.141202    0.121526 
H  4.78445  -1.58911    0.514898   0.0580194  0.0917456  -0.110351 
H  2.63207  -1.29251    1.45941   -0.145118  -0.0567471   0.294079 
H -0.378659 -0.812109  -0.370903  -0.249511   0.165827   -0.0635198
H  0.662865  1.55331    1.27181    0.712131  -0.0808851  -0.190951 
H -1.40711   3.23975    1.42162    0.326372   0.467209   -0.128846 
H -3.74836   3.42604    2.12894    0.106981  -0.197942    0.107739 
H -3.93229  -0.841191   2.61401    0.169686   0.283467   -0.0189173
H -1.62003  -1.01472    1.84429    0.275075  -0.0805356  -0.163254 
H  1.18296   0.247359  -2.24474   -0.108847   0.143698   -0.225772 
H  3.36182   0.0059325 -3.24608   -0.0833827 -0.00380658  0.556114 
36
Energy=-233.376161763 Properties=species:S:1:pos:R:3:forces:R:3
C -0.165846  -3.58194    -4.21858   0.189905  -0.0371821  0.448387 
N  0.818739  -2.52499    -4.16446   0.314848  -0.580654  -0.64683  
C  1.22885   -1.98959    -5.43381   0.345769   0.0383961 -0.630056 
C  1.06602   -1.83823    -3.01668   0.27294    0.521677   0.674318 
C  0.810096  -2.38842    -1.74768  -0.241741  -0.350398  -0.44591  
C  1.06297   -1.72274    -0.576148  0.0948555  0.576663  -0.0362221
C  1.59916   -0.436891   -0.582134 -0.86693    0.0339436 -1.25977  
C  1.72651    0.415861    0.578789  0.608791   0.111374   1.2281   
C  0.859223   0.745654    1.54993  -0.133203  -0.196633  -1.99694  
C  1.121      1.64407     2.65396   0.851768  -0.0358406  1.43304  
C  0.980134   3.03687     2.73005  -0.328098  -0.867206  -0.0249699
C  1.21624    3.71541     3.90522   0.0608226 -0.0348093  0.225627 
C  1.6991     3.02563     5.01547  -0.0014831 -0.683764  -0.151212 
N  1.93898    3.74719     6.22839   0.0139351 -0.18804    0.10147  
O  1.35307    4.80627     6.33804   0.227093   0.0724448  0.29889  
O  2.68162    3.25395     7.06123  -0.342427   0.251884  -0.327424 
C  1.88564    1.6307      4.96842  -0.0727252  0.711382   0.0825889
C  1.57993    0.965086    3.79762   0.223877   0.519743   0.46929  
C  1.87546    0.137033   -1.8526   -0.0988752 -0.733905   1.06111  
C  1.63439   -0.543039   -3.01964  -0.111202   0.0560638 -0.349909 
H -0.050982  -4.18229    -5.11876   0.10203    0.140043  -0.0484836
H -1.17818   -3.16491    -4.19375  -0.0782519 -0.107693   0.0147614
H -0.0191211 -4.24401    -3.35598  -0.201779   0.0590656 -0.280966 
H  1.45702   -2.76392    -6.20946  -0.220499   0.243064   0.873794 
H  0.436208  -1.36765    -5.84119  -0.191884   0.300887  -0.289017 
H  2.13171   -1.37009    -5.32907  -0.272883  -0.360442  -0.0135303
H  0.349546  -3.36368    -1.66226   0.129388   0.0350677 -0.0451078
H  0.842918  -2.21503     0.350198 -0.0745394 -0.0265832  0.309129 
H  2.76574    0.720427    0.668357 -0.0562381  0.623293   0.197132 
H -0.163305   0.392447    1.50002  -0.0865936 -0.075794  -0.111314 
H  0.581013   3.56417     1.89614  -0.0777782  0.265959  -0.516746 
H  1.01059    4.77847     3.98358   0.179257  -0.188411  -0.0214587
H  2.22582    1.10654     5.85936  -0.040405   0.182025  -0.271083 
H  1.73003   -0.0976958   3.7922   -0.112409  -0.229498  -0.228857 
H  2.27401    1.132      -1.87268   0.0813973  0.259     -0.104688 
H  1.83071   -0.00494384 -3.95096  -0.0867301 -0.305124   0.382854 
36
Energy=-232.952667219 Properties=species:S:1:pos:R:3:forces:R:3
C -4.24561    2.00944    0.697373   0.289297   -0.375034   0.186128 
N -3.35185    1.83036   -0.42452   -0.90713     0.102717   0.0951175
C -3.57804    2.70413   -1.5432    -0.409719    0.48774   -0.474496 
C -2.17497    1.15938   -0.302389   0.777305   -0.370332  -0.0947188
C -1.96787    0.191176   0.696757  -0.393471    0.214991  -0.084397 
C -0.796667  -0.508372   0.832721   0.826569   -0.210336  -0.368941 
C  0.273907  -0.291468  -0.0320085  0.702273    2.84006   -0.535751 
C  1.69712   -0.672714   0.0492508 -0.114857   -2.14112    0.742427 
C  2.8936    -0.117937   0.303645  -0.728889    1.69788   -0.868336 
C  4.22731   -0.693994   0.21135   -0.446888   -1.79515    0.610017 
C  5.44305   -0.162569  -0.241509  -0.730019    0.0839339  0.630728 
C  6.62693   -0.847242  -0.0776433  0.00984454 -0.240197  -0.0704135
C  6.61187   -2.13379    0.457295  -0.57947    -0.176721   0.421129 
N  7.85014   -2.83178    0.627298  -0.107245    0.0417435  0.116826 
O  8.75918   -2.47037   -0.0938146  0.271968   -0.23887    0.135361 
O  7.91668   -3.70874    1.47283   -0.0234701   0.288184  -0.425464 
C  5.40598   -2.71572    0.893223   0.527563    0.287651  -0.0911014
C  4.24163   -1.98221    0.776943   0.942058   -0.661296  -0.215432 
C  0.0854683  0.675583  -1.05627   -0.440888   -0.48346    0.89223  
C -1.09605    1.35923   -1.1949    -0.314375    0.350734  -0.301105 
H -5.28663    1.91974    0.393801  -0.0418763   0.0277419 -0.158253 
H -4.09085    2.99086    1.15803   -0.0468019  -0.0091492  0.0818142
H -4.04452    1.22124    1.43375   -0.241389    0.483378  -0.110679 
H -4.56248    3.23669   -1.51995    0.707668   -0.689946   0.333998 
H -2.81062    3.47323   -1.56795    0.138219    0.345302  -0.144695 
H -3.53958    2.1502    -2.49272    0.0296201   0.0212343  0.221695 
H -2.73542    0.0011347  1.43518    0.0855183  -0.136409  -0.133871 
H -0.721368  -1.23279    1.61913    0.147385   -0.158359   0.288536 
H  1.63073   -1.74661   -0.102759   0.907466   -0.469581  -0.197583 
H  2.96       0.941334   0.518928  -0.364551    0.341747  -0.130139 
H  5.46537    0.831662  -0.620643  -0.0259381   0.519053  -0.301045 
H  7.57486   -0.388257  -0.340862  -0.196114   -0.163356  -0.0584194
H  5.42271   -3.70585    1.34443    0.0237964   0.272709  -0.174796 
H  3.33871   -2.45069    1.11947   -0.218743    0.143317   0.0859337
H  0.906368   0.863797  -1.71952    0.129972    0.152827  -0.180374 
H -1.13412    2.11965   -1.97961   -0.184687   -0.383633   0.278068 
36
Energy=-233.378367007 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82487   1.12987   -0.397023 -0.507416   0.130473   -0.137483  
N  6.1105    0.068981   0.276663  0.701961   0.376368    0.424673  
C  6.816    -0.563624   1.35747   0.640753  -0.0607706   0.504294  
C  4.76453  -0.0821333  0.15133  -0.851065  -0.254895    0.106003  
C  4.05961   0.403083  -0.965022  0.662488   0.161474   -0.0298715 
C  2.70604   0.251891  -1.12169  -0.40864   -0.128072    0.501231  
C  1.9409   -0.405649  -0.160887  0.974726   0.801424    1.14419   
C  0.492545 -0.442179  -0.113347 -0.684195  -0.707296   -0.713292  
C -0.448662  0.515974  -0.101859  1.17361   -0.295524    0.099658  
C -1.86609   0.271396  -0.149604 -0.792664   0.165755   -0.361464  
C -2.50518  -0.85944    0.377927  0.0556428  0.616201    0.00704432
C -3.87612  -0.987316   0.340899 -0.230572   0.123207   -0.0193772 
C -4.64131  -0.027401  -0.318369  0.56823    0.411276   -0.212504  
N -6.06427  -0.182037  -0.345194 -0.314271   0.214707   -0.205912  
O -6.6022   -0.317321   0.736147 -0.123128  -0.186144   -0.205867  
O -6.63251  -0.143693  -1.4241    0.272028   0.0564812   0.534107  
C -4.033     1.10645   -0.890368 -0.362966  -0.679498    0.233728  
C -2.66291   1.24277   -0.782924 -0.423473  -0.188136    0.0553461 
C  2.6322   -0.913507   0.972247 -0.356017   0.319425   -1.12172   
C  3.98969  -0.771882   1.1128    0.126705   0.00225952  0.132629  
H  7.31353   0.771266  -1.30064   0.180205  -0.0982453  -0.127403  
H  7.5775    1.56959    0.265965 -0.172888  -0.0759451  -0.112601  
H  6.10059   1.89907   -0.693157  0.311893   0.0408412   0.112001  
H  7.59114   0.0831732  1.84132  -0.613284  -0.220189   -0.559124  
H  6.11523  -0.844276   2.13927   0.306754  -0.034385    0.0776604 
H  7.33087  -1.47341    1.01525  -0.0632025  0.106946   -0.00666206
H  4.57704   0.966218  -1.73031   0.084744  -0.194681   -0.00618507
H  2.24549   0.647894  -2.00485  -0.236876   0.124724   -0.174297  
H  0.192088 -1.48112   -0.218773 -0.542407  -0.0620341   0.289639  
H -0.154831  1.55751   -0.060983  0.0611243 -0.0100539  -0.103039  
H -1.92985  -1.57911    0.910668  0.320916  -0.406145    0.171806  
H -4.37008  -1.81661    0.837676  0.0808307  0.106716   -0.190581  
H -4.65364   1.86345   -1.36577   0.21604   -0.253958    0.072626  
H -2.22776   2.11799   -1.22643   0.300402   0.149436    0.0442108 
H  2.05371  -1.40837    1.72701  -0.0636137 -0.10944     0.260634  
H  4.42935  -1.14978    2.0398   -0.292377   0.0576948  -0.484102  
36
Energy=-232.677431591 Properties=species:S:1:pos:R:3:forces:R:3
C  4.42995    0.924028   4.88715   0.206402    0.227196   0.00970588
N  4.46397    1.23959    3.47683   0.432525   -0.201789   0.0691266 
C  5.75833    1.52244    2.91943   0.842897   -0.0942615  0.079643  
C  3.41505    0.940794   2.66402  -0.360761   -0.0657408 -0.633042  
C  2.10614    0.794136   3.15783   0.297688   -0.0173318  0.371874  
C  1.03015    0.506782   2.35831  -0.58979    -0.255679  -0.915407  
C  1.18105    0.341448   0.983232  2.50217    -0.94347   -3.19384   
C  0.380783  -0.138595  -0.181555 -2.6062      0.825636   2.35465   
C  0.507086  -0.470644  -1.47687   1.80456    -0.0464793 -0.824703  
C -0.443745  -0.699847  -2.55888  -1.54071     0.135831   1.69922   
C -0.316914  -1.5276    -3.68327   0.0129958   0.141619   0.693046  
C -1.40781   -1.8485    -4.46055  -0.104182    0.121156  -0.00670116
C -2.64396   -1.26537   -4.18947   0.00177239  0.353256   0.459335  
N -3.76486   -1.61125   -5.01006  -0.106592    0.154781   0.208803  
O -3.82334   -2.77247   -5.36379  -0.157688    0.0397524 -0.288621  
O -4.58045   -0.743516  -5.27511   0.263969   -0.358186   0.14776   
C -2.80433   -0.402151  -3.08858   0.117961   -0.221902  -0.594851  
C -1.70896   -0.147708  -2.2869   -0.825568   -0.0335116 -0.741043  
C  2.49311    0.494266   0.458894  0.331488    0.379678   1.38124   
C  3.56145    0.798095   1.26446   0.25274    -0.0672991 -0.260399  
H  4.08567   -0.0955049  5.04819  -0.139692   -0.152382   0.0479082 
H  3.77572    1.61261    5.4323    0.125849   -0.0402591  0.00736853
H  5.45131    0.996654   5.28151  -0.338981    0.0986676 -0.0193749 
H  6.57432    0.850724   3.28856  -0.70503     0.272649  -0.0694766 
H  5.72709    1.4067     1.8393    0.240571    0.196068   0.227979  
H  6.0695     2.55299    3.14535  -0.123769   -0.124842   0.0407587 
H  1.91696    0.860805   4.22098   0.094754    0.111962  -0.0717968 
H  0.0640387  0.415371   2.81347  -0.345735   -0.113365   0.105054  
H -0.60987   -0.101285   0.263408 -0.911874   -0.378285  -0.723253  
H  1.4936    -0.572012  -1.91198   0.540574   -0.0190105  0.25791   
H  0.616491  -2.00124   -3.87603   0.55407    -0.190172  -0.145638  
H -1.32106   -2.56707   -5.26965  -0.0107528   0.232257   0.0881577 
H -3.78756    0.010823  -2.8719    0.294522   -0.0807133 -0.114978  
H -1.86194    0.512035  -1.45419   0.173679    0.0161786  0.212616  
H  2.62656    0.354665  -0.595576  0.27285     0.0731243 -0.00492599
H  4.5415     0.847537   0.782282 -0.49671     0.0248666  0.145898  
36
Energy=-233.329065619 Properties=species:S:1:pos:R:3:forces:R:3
C  5.659      0.129977  -3.5425     0.0996716  -0.209374   -0.0412514 
N  5.31831   -0.833419  -2.51997    0.490328   -0.0709461  -0.0674556 
C  6.38709   -1.67025   -2.04719    0.301568   -0.636072    0.257285  
C  4.16797   -0.721123  -1.80284   -0.6899     -0.159073    0.57569   
C  3.04617   -0.0295649 -2.29468    0.486185    0.182234   -0.41992   
C  1.87114    0.0864561 -1.59796    0.092436   -0.0717735   0.454598  
C  1.72396   -0.488164  -0.337367   1.19961     0.174288    0.178849  
C  0.571961  -0.303591   0.505173  -1.32482    -0.354121    0.146861  
C -0.238885   0.760616   0.623707   0.686409    0.0904285  -1.23822   
C -1.48037    0.927648   1.34567   -0.58339    -0.482444    1.36543   
C -2.60357    0.122047   1.11128    0.601443    0.146552    0.488374  
C -3.69059    0.148773   1.95678   -0.275453    0.220651    0.321841  
C -3.72385    1.06096    3.00959    1.02207    -0.185231   -0.0571226 
N -4.85446    1.06166    3.88787   -0.483542   -0.034678    0.337041  
O -5.59629    2.01723    3.77142   -0.00737212 -0.152047    0.290085  
O -5.01045    0.127888   4.65737    0.133127    0.539788   -0.550185  
C -2.62881    1.91073    3.2578    -0.794304   -0.430715   -0.193747  
C -1.52443    1.81864    2.43369   -0.390776    0.0645499  -0.222446  
C  2.84082   -1.20064    0.177236  -0.854586    0.486542   -0.675398  
C  4.00738   -1.32553   -0.534186   0.22932    -0.0480409   0.0997587 
H  5.41991    1.14087   -3.21868   -0.119511    0.153474    0.0206321 
H  5.13008   -0.0802171 -4.47813    0.103085    0.0300499   0.00688942
H  6.74187    0.0824415 -3.71302   -0.34585     0.0404771  -0.155192  
H  6.35142   -2.72415   -2.42313   -0.277366    0.664158    0.0891357 
H  7.34125   -1.2598    -2.36681    0.107098    0.00381493  0.0586736 
H  6.38786   -1.72537   -0.948615   0.218817    0.0548962  -0.393634  
H  3.09955    0.483861  -3.2455     0.104423   -0.169789   -0.040866  
H  1.06151    0.627354  -2.04608   -0.264881    0.148286   -0.0263192 
H  0.32203   -1.22302    1.02763   -0.115197    0.185215    0.406418  
H -0.0318165  1.65984    0.0568455  0.506414    0.117332   -0.0826912 
H -2.57068   -0.598856   0.329004   0.0258273  -0.291545   -0.471118  
H -4.51336   -0.54719    1.8256     0.0993475   0.199166   -0.0430665 
H -2.65972    2.58763    4.10932    0.0400708  -0.162866   -0.295586  
H -0.704491   2.47714    2.6485     0.352854   -0.0340921  -0.0851408 
H  2.74695   -1.63501    1.15279    0.0809216  -0.132856    0.24847   
H  4.83055   -1.84814   -0.0394966 -0.454082    0.123762   -0.286675  
36
Energy=-233.6800362 Properties=species:S:1:pos:R:3:forces:R:3
C  5.09035    0.474643   4.17398   0.079889    0.22821    -0.402251  
N  4.69364   -0.681255   3.40197   0.042163   -0.168273    0.6953    
C  5.0187    -1.96017    3.97187  -0.249539   -0.610923    0.492503  
C  3.76419   -0.587092   2.41333  -0.533845   -0.171459   -0.575787  
C  3.51512    0.619955   1.73539   0.311653    0.246049    0.468146  
C  2.59404    0.738043   0.726814 -0.196883   -0.281463    0.116513  
C  1.83958   -0.357031   0.311423  0.00366548 -0.503458    0.81278   
C  0.791402  -0.284796  -0.668627  0.160799   -0.222778   -0.784811  
C  0.0336921  0.770751  -1.00886   0.583344    0.444252    0.0626041 
C -0.924874   0.843313  -2.08051  -0.554051   -0.128531   -0.207713  
C -0.963908  -0.102365  -3.11477  -0.502551    0.190758    0.381297  
C -1.97113   -0.0920653 -4.05424  -0.263565    0.15171    -0.168901  
C -2.91613    0.931847  -4.04181   0.177976    0.00684832  1.05894   
N -3.96555    0.917564  -5.01553  -0.453787   -0.045327   -0.442914  
O -3.77485    1.61896   -5.98951  -0.30165    -0.119126    0.0604089 
O -4.94332    0.213286  -4.82483   0.657513    0.43446    -0.072824  
C -2.89082    1.91971   -3.03864  -0.0203307  -0.599954   -0.62341   
C -1.90837    1.84941   -2.07059   0.0376305   0.0185519  -0.41496   
C  2.08004   -1.59056    0.975046  0.130602    1.00837    -0.502356  
C  3.01561   -1.70322    1.97235   0.0280474  -0.293359    0.297018  
H  5.40513    0.185313   5.17454  -0.11964    -0.0332025  -0.0272665 
H  4.26467    1.18986    4.25178   0.151122   -0.0456517   0.0334407 
H  5.9462     0.95255    3.68096  -0.06982     0.184338    0.099406  
H  4.14476   -2.50322    4.41301   0.361616    0.474516   -0.185035  
H  5.4331    -2.61089    3.20644   0.116882   -0.117045   -0.143136  
H  5.76436   -1.85523    4.77368  -0.226837    0.0642023  -0.3743    
H  4.02736    1.52508    2.03352   0.162675   -0.134509   -0.00474858
H  2.46765    1.69373    0.258223 -0.0952188   0.209492   -0.165095  
H  0.696768  -1.21012   -1.23041  -0.350425   -0.0165283   0.129582  
H  0.166497   1.71528   -0.495976 -0.0296917  -0.0914502   0.287106  
H -0.264775  -0.904818  -3.11053   0.399752   -0.29695    -0.112374  
H -2.05026   -0.884313  -4.79221   0.0851713   0.205506    0.0563477 
H -3.66203    2.68735   -3.02478   0.284588   -0.187256    0.0160735 
H -1.91555    2.61452   -1.31784   0.144049    0.0264021   0.312021  
H  1.49575   -2.43816    0.676105 -0.103419   -0.273989    0.00992186
H  3.09798   -2.67814    2.46039   0.152118    0.447566   -0.181526  
36
Energy=-233.021598738 Properties=species:S:1:pos:R:3:forces:R:3
C  5.91406   -2.12451   -2.79769   -0.125153  -0.123043    0.448467 
N  5.37059   -0.84971   -2.3866     0.777833   0.209881   -0.101577 
C  5.97999    0.310638  -2.97679    0.515636   0.559067   -0.0788967
C  4.1535    -0.756552  -1.78646   -0.757465   0.261127    0.4063   
C  3.58763   -1.83026   -1.07545    0.463058  -0.158998   -0.553873 
C  2.36954   -1.7577    -0.450512  -1.07578    0.61493     0.269704 
C  1.61156   -0.589372  -0.488143   0.930848   2.67311    -0.267555 
C  0.349069  -0.0801155  0.0826626 -0.945333  -2.21901     0.741765 
C  0.0717692  0.724974   1.12141    1.08065    0.342799   -0.690704 
C -1.20283    0.957135   1.75221   -0.852466  -0.0765866   0.10947  
C -2.4128     0.819371   1.05757    0.191482  -0.30947     0.577961 
C -3.62328    0.886737   1.71133   -0.195944  -0.00464657  0.256993 
C -3.65784    1.19518    3.06973    0.777977  -0.52528    -0.0237989
N -4.92503    1.24279    3.73431   -0.428812   0.0578731   0.162193 
O -5.23168    2.33111    4.17983   -0.156464  -0.215365    0.202765 
O -5.6049     0.231472   3.79262    0.43872    0.589652   -0.142577 
C -2.46458    1.37385    3.79572   -0.740474  -0.037676   -0.453967 
C -1.26247    1.23711    3.12977   -0.21965    0.266516   -0.158021 
C  2.16663    0.513014  -1.19273    0.579505  -1.00542     0.228362 
C  3.39395    0.436528  -1.80135    0.191415   0.164446   -0.539659 
H  6.80934   -1.99207   -3.40172   -0.111682   0.139104    0.011868 
H  5.17455   -2.6906    -3.37388    0.0790346 -0.0664269   0.0340176
H  6.1973    -2.69297   -1.90294   -0.0149803 -0.130564   -0.181141 
H  7.0994     0.297135  -2.97187   -0.824268  -0.350067    0.253524 
H  5.67607    0.393706  -4.01687   -0.0537666  0.205826   -0.405364 
H  5.67169    1.22843   -2.45476    0.210107  -0.397475   -0.0923153
H  4.09444   -2.78553   -1.04178    0.0778844  0.1306      0.0138558
H  2.01119   -2.62083    0.0743556 -0.17934   -0.212839    0.200488 
H -0.449912  -0.665643  -0.364063  -0.566001   0.0487831   0.28371  
H  0.84768    1.35921    1.53191    0.387946  -0.362139    0.185444 
H -2.39206    0.551725   0.0276846  0.019805   0.0240591  -0.538192 
H -4.55057    0.681536   1.18546    0.150007   0.152643    0.0821766
H -2.51388    1.57487    4.86408    0.0619871 -0.0124953  -0.340903 
H -0.369925   1.37667    3.70939    0.337705  -0.0950757  -0.0546544
H  1.58739    1.41367   -1.24285    0.024443   0.278422   -0.0758667
H  3.7194     1.31669   -2.36246   -0.048456  -0.41627     0.230001 
36
Energy=-234.056585308 Properties=species:S:1:pos:R:3:forces:R:3
C  4.47077    3.84943    2.76552     0.0334755 -0.125208   -0.383821  
N  3.83449    2.63731    3.20721     0.268747   0.184956    0.500719  
C  4.06597    2.19796    4.5658     -0.0142156 -0.0274917  -0.0761191 
C  3.16282    1.84298    2.33551    -0.391328  -0.652512   -0.314285  
C  2.36086    2.37832    1.3106      0.0222127 -0.132431   -0.152333  
C  1.6636     1.56469    0.442872   -0.0491949  0.419727    0.208863  
C  1.68878    0.176355   0.575482    0.016436   0.134825    0.0104776 
C  0.941262  -0.695496  -0.267866   -0.281628  -0.761072   -0.312036  
C  0.163477  -0.381013  -1.33054     0.264989  -0.0259195   0.317453  
C -0.579537  -1.31      -2.13104    -0.161618  -0.390716   -0.514904  
C -0.659328  -2.69464   -1.87992     0.177798   0.237084    0.436621  
C -1.37713   -3.53875   -2.68203    -0.0223503 -0.136517   -0.203491  
C -2.02709   -3.03419   -3.80788    -0.0567884 -0.282726    0.0352621 
N -2.78412   -3.90011   -4.65026    -0.185339   0.0541727  -0.411427  
O -2.91368   -5.06619   -4.32351     0.0666935  0.0769851   0.0614916 
O -3.26875   -3.42164   -5.66857     0.149353  -0.15229     0.342206  
C -1.94878   -1.68594   -4.11434    -0.0664936  0.495271   -0.0259044 
C -1.24449   -0.84471   -3.28275     0.116417   0.451324    0.0726503 
C  2.48106   -0.357539   1.59713     0.247373  -0.0951547   0.0383538 
C  3.20935    0.436029   2.44644     0.0453222  0.150774   -0.131875  
H  5.51587    3.84454    3.07536     0.0512     0.119374    0.226835  
H  3.97693    4.75657    3.11025    -0.0426691  0.0650887   0.266518  
H  4.47503    3.87428    1.67382    -0.0491523 -0.0203107   0.0366776 
H  3.43576    1.33094    4.75285     0.0715927 -0.0189219   0.0597495 
H  5.11463    1.93001    4.77656    -0.196088   0.134116   -0.15779   
H  3.74845    2.97052    5.27356     0.165105   0.124189   -0.117374  
H  2.265      3.44696    1.20864     0.0794599  0.0760946   0.00553799
H  1.03361    2.01023   -0.318428    0.163235   0.01833     0.126447  
H  1.03659   -1.75121   -0.00295963 -0.0596125  0.258875   -0.0307917 
H  0.0998506  0.647997  -1.64603    -0.0800816  0.110668   -0.026121  
H -0.160653  -3.09834   -1.01079    -0.0173119 -0.0307939  -0.0420218 
H -1.42689   -4.59857   -2.4861     -0.0386909 -0.00999457  0.0538278 
H -2.47149   -1.32171   -4.99206     0.134234   0.00298254  0.128901  
H -1.1778     0.223224  -3.4994     -0.111345  -0.350789   -0.0568052 
H  2.57849   -1.42876    1.69471    -0.108814  -0.0680231  -0.0229259 
H  3.87827   -0.0470409  3.14739    -0.140922   0.166033    0.0514337 
36
Energy=-233.485118754 Properties=species:S:1:pos:R:3:forces:R:3
C  6.1033    0.860057  2.80203   0.43349   -0.518414   0.866485  
N  5.5044   -0.356183  2.31858   0.103652  -0.214931  -0.145429  
C  6.19641  -1.61938   2.45823   0.409494   0.254406  -0.484002  
C  4.35275  -0.289873  1.60356  -0.82245   -0.320029  -0.521682  
C  3.31436   0.594393  1.94996  -0.0309033  0.0679546 -0.201851  
C  2.13814   0.639955  1.23194   0.131658   0.0552542  0.420677  
C  1.9118   -0.222776  0.159478  0.0041169  0.0763401  0.231089  
C  0.692487 -0.240854 -0.577488 -1.07845   -0.17293   -0.829452  
C -0.37835   0.578798 -0.456688 -0.0955547  1.85113    0.535807  
C -1.61896   0.71858  -1.19749   0.0351798 -2.09747   -0.753322  
C -2.62037   1.71027  -1.21692   1.12567    0.198224   0.636058  
C -3.76322   1.57495  -1.95634  -0.309616  -0.299061  -0.0722625 
C -3.97519   0.409215 -2.69166  -0.157076   0.24116    0.0434382 
N -5.1596    0.254099 -3.46987  -0.257237  -0.249129  -0.457233  
O -6.16608   0.84836  -3.1276    0.197319   0.0865634  0.0469205 
O -5.10169  -0.474802 -4.45277   0.0529488  0.196835   0.441079  
C -3.03501  -0.60748  -2.67602   0.39217   -0.310698  -0.295591  
C -1.87781  -0.445315 -1.94813  -0.279713  -0.309116  -0.423626  
C  2.94068  -1.10632  -0.182986  0.193232  -0.0231515 -0.182604  
C  4.13086  -1.13994   0.498058 -0.104174   0.271946   0.0242975 
H  5.69537   1.07834   3.78905  -0.034632   0.405528   0.184478  
H  6.00651   1.7275    2.15102  -0.33372   -0.250755  -0.160301  
H  7.17014   0.67632   2.94526   0.0634142  0.0392795 -0.0502695 
H  7.229    -1.44324   2.16395   0.380283  -0.226877   0.125128  
H  6.18247  -2.0541    3.47151  -0.194506   0.405185  -0.19145   
H  5.79369  -2.35292   1.75229  -0.0172611  0.137009   0.431738  
H  3.42263   1.23749   2.80802   0.11181    0.0700701  0.00067071
H  1.34787   1.31381   1.54234   0.187495  -0.0528832 -0.00990772
H  0.64854  -1.02533  -1.33673   0.152149   0.175651   0.148071  
H -0.335386  1.39563   0.245726  0.454684   0.154407   0.495116  
H -2.46843   2.6184   -0.651888  0.039652   0.0526403  0.0664041 
H -4.52772   2.33628  -1.9597    0.046025   0.0623138 -0.0144039 
H -3.22418  -1.49878  -3.26429   0.0397435  0.0778172  0.124168  
H -1.11844  -1.22945  -1.92945  -0.605735   0.194502  -0.141132  
H  2.83119  -1.74695  -1.04561  -0.120585  -0.053139  -0.0264216 
H  4.91901  -1.77625   0.115872 -0.112575   0.0243583  0.139314  
36
Energy=-233.264282466 Properties=species:S:1:pos:R:3:forces:R:3
C  3.2568    -1.81455   -5.05898   0.337358   -0.533167    0.669159 
N  1.92645   -1.76048   -4.5132   -0.473117   -0.337875   -0.79077  
C  0.808713  -2.1837    -5.32915   0.197086    0.424943   -0.512826 
C  1.68701   -1.17371   -3.31306  -0.3917      0.454074    0.871979 
C  2.55242   -1.34653   -2.21699  -0.0195183   0.178654   -0.050649 
C  2.29047   -0.765389  -0.994378  0.0323034  -0.361989   -0.102572 
C  1.13109   -0.0194687 -0.781895  0.298018   -0.450702   -0.314836 
C  0.791179   0.520532   0.492572 -0.267109    1.05078     1.68638  
C  1.36598    0.298349   1.69812   0.421772   -1.13953    -1.01126  
C  1.07887    0.780363   3.0303   -1.3958      1.76952     0.628899 
C  0.465125   0.0858775  4.09221   0.61075    -0.468878   -1.03099  
C  0.100421   0.709173   5.25395   0.044343    0.536826    0.478214 
C  0.303346   2.08172    5.39357   0.127899   -0.425044   -0.26794  
N -0.0607045  2.74682    6.60091  -0.699393    0.698713    0.875172 
O  0.53085    2.46371    7.62717  -0.122001   -0.142002   -0.477438 
O -0.962515   3.57387    6.5422    0.608066   -0.424024   -0.164452 
C  0.871678   2.8124     4.36355   0.135042    0.27375     0.171818 
C  1.25766    2.1662     3.21087   0.120272   -0.120776   -0.407052 
C  0.266824   0.148891  -1.86874   0.0513838   0.284327   -0.0190732
C  0.530104  -0.392221  -3.10136   0.296039   -0.0848036  -0.0419051
H  3.8276    -0.938715  -4.75017  -0.0716108   0.156872   -0.153536 
H  3.29516   -1.93044   -6.14099  -0.290124    0.191944    0.095607 
H  3.75979   -2.67852   -4.61969   0.368211   -0.259735   -0.126302 
H  1.22258   -2.59196   -6.24889  -0.118911   -0.197686   -0.0107951
H  0.14251   -2.93444   -4.87257   0.440147    0.311644    0.145324 
H  0.214101  -1.31081   -5.61744  -0.227032   -0.12183    -0.0721205
H  3.42961   -1.96425   -2.31955   0.0941112   0.0361367  -0.10369  
H  2.96396   -0.941151  -0.163428 -0.00936174  0.0422243  -0.184416 
H -0.0328731  1.23653    0.447029 -0.0293604  -0.240762    0.211132 
H  2.21757   -0.360159   1.75831   0.192809   -0.522091   -0.328192 
H  0.302519  -0.977857   3.997    -0.0675407  -0.024918   -0.0848051
H -0.375293   0.170872   6.05894   0.0489738  -0.0976003  -0.0124288
H  1.02422    3.87687    4.50467  -0.0168327  -0.124551   -0.140824 
H  1.71682    2.72052    2.39004  -0.188359   -0.0752491   0.338266 
H -0.60949    0.771553  -1.7644   -0.0787654  -0.00947763  0.130925 
H -0.129393  -0.137404  -3.92129   0.0419524  -0.247709    0.106006 
36
Energy=-233.562167287 Properties=species:S:1:pos:R:3:forces:R:3
C  4.98628   4.26342   -0.45086    0.996705   0.161124    0.121517  
N  5.11721   2.87471   -0.805716   0.241858   0.348805    0.180702  
C  6.30101   2.41921   -1.50177   -0.261215   0.00174278 -0.43418   
C  4.06446   2.03957   -0.615384  -0.557616  -0.887102   -0.0541067 
C  3.25282   2.11849    0.531437  -0.0559713 -0.0190995  -0.149839  
C  2.19872   1.25176    0.728324  -0.0155561  0.0737419   0.12538   
C  1.92271   0.230623  -0.18096    0.222316   0.459734   -0.410955  
C  0.849396 -0.702677  -0.063455  -0.781983  -0.913231    0.559458  
C -0.376296 -0.507889   0.477703   0.810086   0.119146   -0.152171  
C -1.38237  -1.5123     0.664494  -0.833202  -0.578508   -0.162851  
C -1.19589  -2.88508    0.404987   0.548556   0.510322    0.0521469 
C -2.19439  -3.80183    0.588656  -0.598598  -0.199767    0.0218613 
C -3.45294  -3.37568    1.01177    0.492383   0.247704   -0.194842  
N -4.50707  -4.31505    1.20919   -0.869603  -1.06181     0.512074  
O -5.24494  -4.57639    0.276165   0.407772   0.27388     0.233802  
O -4.6129   -4.81819    2.32112    0.200779   0.426523   -0.659596  
C -3.69338  -2.03218    1.2464    -0.174043   0.0383751   0.205645  
C -2.67091  -1.12502    1.08257    0.398195   0.507895   -0.0197291 
C  2.73181   0.147117  -1.3189     0.140434   0.0182496  -0.128482  
C  3.76194   1.02337   -1.54801    0.0394605  0.217871    0.124665  
H  5.35696   4.39655    0.565573  -0.137392   0.323082    0.322437  
H  3.98724   4.68527   -0.548819  -0.080982  -0.417179    0.0118652 
H  5.65      4.84152   -1.09716   -0.0530759  0.0630788  -0.08118   
H  6.07565   2.45591   -2.5656     0.391356   0.0642445  -0.497585  
H  7.20627   3.01796   -1.30708   -0.622042  -0.108516    0.171603  
H  6.51166   1.37117   -1.26547   -0.0613231  0.196207    0.21167   
H  3.46671   2.85446    1.28917    0.0231117  0.109225   -0.0351616 
H  1.61031   1.3228     1.6359     0.0371601  0.0241754  -0.106866  
H  1.09456  -1.70686   -0.417439  -0.101198   0.273425   -0.0703625 
H -0.662121  0.486345   0.781435   0.0417234  0.151785    0.100708  
H -0.225549 -3.22847    0.0770338 -0.0503297 -0.0319777   0.00254364
H -2.04471  -4.8499     0.380739   0.103541  -0.021473    0.0267684 
H -4.67997  -1.73217    1.58239    0.16888    0.0973312  -0.080267  
H -2.83507  -0.0623746  1.27153   -0.100351  -0.36947    -0.0227395 
H  2.51296  -0.5888    -2.07854   -0.0535908 -0.107124    0.0502548 
H  4.28104   0.963075  -2.49619    0.143757   0.00758713  0.225812  
36
Energy=-232.979709366 Properties=species:S:1:pos:R:3:forces:R:3
C  6.99897  -0.467258    -0.918549  -0.283453   0.417234   -0.802666  
N  6.09055   0.260611    -0.0724909  0.998314   0.0414012   0.7377    
C  6.65073   1.11682      0.950008  -0.131118  -0.0572048   0.0425628 
C  4.75746   0.00783278  -0.102855  -1.13069   -0.115483    0.2337    
C  4.07247  -0.217543    -1.31123    0.2186    -0.171684    0.325555  
C  2.71386  -0.451415    -1.33572   -0.529099   0.0907599   0.0728206 
C  1.95493  -0.428109    -0.165596   1.08875    1.75625     0.783887  
C  0.515648 -0.405475    -0.0652032 -2.10723   -0.897128   -0.94813   
C -0.457152  0.525445     0.0767956  2.37191   -0.674079   -0.963203  
C -1.87351   0.292626    -0.0177712 -1.7496    -0.352261    0.656276  
C -2.58273  -0.344502    -1.05591    1.2787     0.0671899   0.22558   
C -3.93246  -0.556849    -0.9905    -0.728486   0.125868    0.28513   
C -4.64944  -0.102829     0.116014   0.579603  -0.0988554  -0.200991  
N -6.05488  -0.324004     0.207576  -1.45706    0.125395   -0.110948  
O -6.45669  -1.44397      0.467396   0.41308    0.345957   -0.149826  
O -6.79236   0.634625     0.0129422  0.632837  -0.483212    0.188013  
C -4.001     0.559111     1.14519   -0.218452   0.0546525   0.195038  
C -2.6382    0.741764     1.07706    0.514219   0.23672    -0.0695141 
C  2.63319  -0.198791     1.03603    0.18292   -0.121391    0.0340685 
C  3.9896   -4.67844e-06  1.08218    0.290608  -0.326934   -0.273221  
H  6.55351  -1.41459     -1.22251    0.0616827 -0.109055    0.197507  
H  7.98535  -0.632501    -0.48797   -0.212635   0.0305308   0.323155  
H  7.13463   0.114703    -1.83252    0.340401   0.0259684  -0.338871  
H  5.83116   1.4963       1.55678    0.145019   0.0444445   0.0591984 
H  7.37786   0.611276     1.60698   -0.18792    0.011575   -0.249486  
H  7.13048   1.98995      0.49603    0.174286  -0.110519   -0.102444  
H  4.60941  -0.185338    -2.24516    0.0807128 -0.0854023  -0.014354  
H  2.21286  -0.594303    -2.28627    0.04821    0.00360145  0.067741  
H  0.207898 -1.44484     -0.202309  -0.718176   0.0066118   0.0198293 
H -0.179658  1.56428      0.15592    0.133714   0.191183    0.262581  
H -2.03916  -0.701364    -1.91859    0.0666776  0.0302433  -0.00986679
H -4.46829  -1.03924     -1.79316    0.0796483 -0.0717932  -0.0382278 
H -4.58414   0.89337      1.99636    0.181223   0.0280468  -0.0750835 
H -2.10488   1.25194      1.88152   -0.2968    -0.175395   -0.180442  
H  2.09345  -0.235443     1.97083   -0.150391   0.113059   -0.0290303 
H  4.46168   0.0702148    2.05395    0.0199918  0.10371    -0.15404   
36
Energy=-233.186920239 Properties=species:S:1:pos:R:3:forces:R:3
C  6.90031  -1.29831   0.830428    0.13543    -0.0941925   -0.893439 
N  6.04764  -0.147736  0.687703    0.54498     0.222201     0.493275 
C  6.58982   1.16202   0.975914    0.103799   -0.115659     0.0475209
C  4.71425  -0.298275  0.484282   -1.02038     0.140696     0.0178229
C  4.2025   -1.28041  -0.383877   -0.129869    0.0664062    0.277138 
C  2.84756  -1.4124   -0.602625   -0.560292   -0.0392195   -0.219958 
C  1.93113  -0.54605  -0.00657088 -0.150454    2.44947      0.639533 
C  0.511494 -0.338966 -0.229745   -0.734828   -2.25795     -1.01924  
C -0.413949  0.643987 -0.12741     1.8177     -0.465428    -0.341625 
C -1.80779   0.513375 -0.447277   -1.29596    -0.0660971    0.0685988
C -2.36563  -0.293913 -1.45908     0.976519   -0.0792033    0.395036 
C -3.71657  -0.387278 -1.65245    -0.66379     0.308198    -0.0186394
C -4.58109   0.361222 -0.854377    0.57836    -0.0596899   -0.12209  
N -5.9921    0.277461 -1.04038    -1.38276    -0.381845     0.0273921
O -6.50382   0.907998 -1.94804     0.423641   -0.189588     0.255131 
O -6.62173  -0.436466 -0.269269    0.550671    0.468744    -0.36077  
C -4.07755   1.1949    0.130145   -0.19077    -0.00715485   0.235198 
C -2.71693   1.25788   0.330094    0.566769    0.222533     0.0405579
C  2.43832   0.434407  0.85249     0.843578    0.160198     0.418672 
C  3.7802    0.556713  1.10919     0.19942    -0.173505     0.114869 
H  6.30255  -2.20981   0.819994    0.00537537  0.100741     0.272069 
H  7.55132  -1.28132   1.70309    -0.23383     0.198162     0.202645 
H  7.53983  -1.34124  -0.0536519   0.384823   -0.16936     -0.108854 
H  6.10443   1.88444   0.322929   -0.144617    0.111379     0.0570705
H  6.46059   1.4829    2.02293     0.0770105  -0.148257    -0.1738   
H  7.65565   1.18608   0.726833   -0.11994    -0.174892     0.138575 
H  4.8784   -1.93311  -0.911802    0.0418662  -0.0606147    0.0262797
H  2.48874  -2.16194  -1.29862     0.0415794   0.015829     0.0372908
H  0.170021 -1.32694  -0.5477     -0.848037    0.100108    -0.227809 
H -0.092416  1.64068   0.128868   -0.00416218  0.139722     0.310067 
H -1.70695  -0.879164 -2.08411     0.0514169   0.0310088   -0.0054915
H -4.13449  -1.00244  -2.43412     0.0712063  -0.0720001   -0.0170339
H -4.7751    1.75841   0.740172    0.201308   -0.00722155  -0.0289215
H -2.29848   1.9006    1.10706    -0.281316   -0.166376    -0.207153 
H  1.75865   1.08467   1.38326    -0.0277666  -0.00725801  -0.0974476
H  4.09234   1.27053   1.86097     0.173314    0.000109629 -0.232466 
36
Energy=-233.468677739 Properties=species:S:1:pos:R:3:forces:R:3
C  0.881608  -5.62986   0.922456    0.205059   0.316847   -0.21024   
N  0.392728  -4.51192   1.68439     0.0981313  0.102782    0.67163   
C -0.414997  -4.7543    2.86026    -0.288885  -0.535713   -0.29789   
C  0.547341  -3.2376    1.24375     0.036766   0.863233   -0.262044  
C  1.73217   -2.80761   0.618083   -0.131416   0.244982   -0.0943994 
C  1.89024   -1.50541   0.193362    0.217579  -0.229601    0.0818537 
C  0.897944  -0.549061  0.4089     -0.0926354 -0.326618   -0.110542  
C  1.01008    0.814319  0.00824728  0.16436    1.64011    -0.40343   
C  1.86035    1.35424  -0.896545    1.13945   -0.913119   -0.822865  
C  2.10137    2.6982   -1.38567    -1.43906    1.24271     1.30082   
C  3.28449    3.32531  -1.82566    -0.166114  -1.33425     0.0231349 
C  3.33563    4.66198  -2.11177    -0.180572   0.525158    0.157382  
C  2.19876    5.44961  -1.93364     0.24789   -0.187291   -0.00264925
N  2.23403    6.84406  -2.22829    -0.202112   0.822939   -0.392194  
O  3.13014    7.52017  -1.75591    -0.0214135 -0.349267   -0.109008  
O  1.35287    7.29273  -2.95146     0.279371  -0.356446    0.462648  
C  1.02249    4.88418  -1.47048    -0.46362   -0.0029712  -0.249761  
C  0.979435   3.53264  -1.21218    -0.245281   0.195138    0.0475746 
C -0.278397  -0.973287  1.03563    -0.136662  -0.0435537   0.0277043 
C -0.466462  -2.27287   1.4321      0.125088  -0.179469   -0.134578  
H  0.0712376 -6.06195   0.335209   -0.189673  -0.297047    0.0509822 
H  1.3623    -6.39669   1.52789    -0.150615   0.00912668  0.216828  
H  1.6212    -5.26875   0.204794   -0.0793929 -0.0822885   0.0895164 
H  0.102491  -5.49259   3.46938     0.107636  -0.0520416   0.228129  
H -0.628477  -3.86665   3.47865     0.371353  -0.304002   -0.562757  
H -1.36256   -5.21147   2.55739    -0.250232   0.0433664   0.130321  
H  2.54845   -3.49861   0.484722    0.0409808 -0.0274861  -0.0236179 
H  2.82629   -1.20082  -0.260515   -0.11428   -0.0828262   0.0400868 
H  0.325586   1.48916   0.527717    0.140384  -0.121143   -0.0561335 
H  2.50512    0.701642 -1.46297     0.289471  -0.737778    0.222137  
H  4.17225    2.72645  -1.9681      0.0506097 -0.0618675   0.0397224 
H  4.24762    5.13497  -2.44137     0.0387915 -0.0678157  -0.0390714 
H  0.152731   5.52072  -1.34963     0.0756634 -0.134147    0.0286664 
H  0.0600883  3.06385  -0.855937    0.283211   0.376415   -0.177362  
H -1.09633   -0.27983   1.16456     0.0334957  0.118504    0.0279643 
H -1.43865   -2.55246   1.81789     0.206672  -0.0745647   0.101444  
36
Energy=-233.391471627 Properties=species:S:1:pos:R:3:forces:R:3
C  1.00519      5.71168  -1.24051     -0.326381   -0.0241283   0.973343  
N  2.04256      4.76174  -0.936462     0.63902     0.464527   -0.22241   
C  3.41723      5.21305  -0.910492    -0.0229729  -0.00767473 -0.645068  
C  1.76235      3.4379   -0.832048     0.0215595  -1.11114     0.133789  
C  0.602401     2.97398  -0.184387     0.0820961   0.0732186  -0.296074  
C  0.335983     1.62664  -0.0626461    0.162554   -0.0435693   0.377393  
C  1.2303       0.666991 -0.53695      0.441387    1.04768     0.83211   
C  1.09532     -0.732828 -0.268579    -0.705333   -1.60551    -0.357808  
C  0.879969    -1.43509   0.868772    -0.179768    1.14478    -0.879109  
C  0.656677    -2.84991   0.942662    -0.0959456  -1.06671     0.239152  
C  0.392341    -3.6887   -0.158789     0.307801    0.7538     -0.0579097 
C  0.208191    -5.03684  -0.018197    -0.314404   -0.471403    0.29006   
C  0.244976    -5.60932   1.25282     -0.0150122   0.370714   -0.238001  
N  0.05579     -7.01262   1.41863      0.176301   -1.22012     0.170425  
O -1.02699     -7.49572   1.14025      0.292908    0.35822    -0.0813839 
O  1.00508     -7.66605   1.83412     -0.488112    0.560635   -0.112417  
C  0.467428    -4.8198    2.36863      0.2554     -0.109816    0.215574  
C  0.677285    -3.4687    2.20828      0.0304171   0.603931    0.0695681 
C  2.3866       1.12617  -1.17621     -0.156321   -0.119002   -0.405944  
C  2.64963      2.46267  -1.33765     -0.395456    0.13508    -0.0455015 
H  0.127419     5.19718  -1.63175      0.148126   -0.0159644  -0.205415  
H  1.30576      6.51403  -1.91248      0.260714   -0.240062   -0.136047  
H  0.696512     6.17181  -0.299543    -0.219889    0.420797    0.114636  
H  3.54728      5.86579  -1.77124      0.280954    0.340711   -0.0581966 
H  3.71682      5.75797   0.000116917 -0.406051   -0.1949     -0.133324  
H  4.09688      4.36738  -1.05722     -0.148918    0.285782    0.312312  
H -0.0870313    3.67958   0.24965     -0.0631944   0.0961694  -0.0858951 
H -0.553199     1.30297   0.466082     0.0599527   0.0279882  -0.0910684 
H  1.10123     -1.28364  -1.21217      0.320132   -0.268152    0.21291   
H  0.812653    -0.905796  1.80566      0.157166    0.10292     0.138652  
H  0.361521    -3.2579   -1.14899     -0.0355202  -0.0250298   0.00962456
H -0.000661708 -5.67026  -0.866276     0.0410462   0.0351011  -0.0715528 
H  0.49848     -5.2949    3.34309     -0.00589625  0.180153   -0.0833592 
H  0.864466    -2.82883   3.07281     -0.0769766  -0.330495   -0.1815    
H  3.0739       0.417111 -1.61369      0.0385318  -0.141267    0.117095  
H  3.51082      2.74475  -1.93004     -0.0599154  -0.00726954  0.181341  
36
Energy=-233.079082147 Properties=species:S:1:pos:R:3:forces:R:3
C -0.636408   5.43304   0.0645484  -0.13262     0.757897   0.512495   
N  0.140775   4.70859   1.03527    -0.515479    0.264596  -0.20343    
C  0.729516   5.41427   2.15263     0.359538    0.0160671 -0.212045   
C  0.429708   3.40135   0.812542    0.511517   -0.961793   0.175833   
C -0.514451   2.51677   0.259143    0.192462    0.0468134  0.0575797  
C -0.22082    1.18488   0.056743    0.0173975  -0.210169  -0.0582258  
C  1.01044    0.650165  0.435932    0.187506    0.989939  -0.25322    
C  1.45189   -0.6987    0.256101   -0.150952   -2.19768   -0.325962   
C  1.44108   -1.45547  -0.866529   -0.0301632   0.910257  -1.46843    
C  1.81936   -2.82609  -1.15981     0.0798992  -0.952869   2.11613    
C  1.85878   -3.57333  -2.35427    -0.168074    1.50207    0.107749   
C  2.1628    -4.90695  -2.36775    -0.0414512  -0.612997   0.357432   
C  2.40928   -5.57053  -1.16631    -0.166691    0.425475  -0.263007   
N  2.72809   -6.9601   -1.16047     0.613156   -1.177      0.000518832
O  1.85524   -7.76393  -1.43481     0.163697    0.46175   -0.0258015  
O  3.87822   -7.2749   -0.879698   -0.689123    0.374487  -0.042695   
C  2.34816   -4.88543   0.0356653   0.338377   -0.0467028  0.316076   
C  2.06698   -3.53778   0.030688    0.124036   -0.308247   0.164986   
C  1.94835    1.52678   0.991275    0.0457729   0.113556   0.0724078  
C  1.68564    2.86161   1.16648    -0.257438    0.151363  -0.108978   
H -1.56308    5.75471   0.540014   -0.409613    0.0389017 -0.186577   
H -0.849713   4.89929  -0.860249    0.154094   -0.231822   0.334849   
H -0.0960948  6.34406  -0.201037    0.107472    0.126235  -0.149466   
H  1.80252    5.45219   1.9763      0.332318    0.424779   0.187853   
H  0.3533     6.4415    2.2911     -0.0459517  -0.587277  -0.332267   
H  0.587917   4.85642   3.08395    -0.202393    0.0190399 -0.117837   
H -1.49932    2.87423   0.00652399 -0.0235004   0.0697662 -0.0327119  
H -0.980443   0.525065 -0.346472    0.0978216   0.0657178 -0.0292832  
H  1.75308   -1.17951   1.18986     0.17452     0.257087  -0.133335   
H  1.20293   -0.989627 -1.80925    -0.414656    0.725472  -0.112211   
H  1.67009   -3.07123  -3.29199    -0.0389981   0.0597619 -0.0498602  
H  2.1838    -5.47263  -3.28626     0.0233408   0.0924428 -0.0696332  
H  2.55255   -5.42682   0.952933   -0.0717558   0.139492  -0.0556157  
H  2.02357   -2.97559   0.965528    0.0624059  -0.58765   -0.323616   
H  2.93585    1.16688   1.23995    -0.00170178 -0.128683   0.0342377  
H  2.49159    3.4993    1.50698    -0.224768   -0.0300719  0.116057   
36
Energy=-232.993148079 Properties=species:S:1:pos:R:3:forces:R:3
C -4.37763  -1.72056   -0.785301  -0.454362    0.495028  -0.764401  
N -3.13072  -1.70601   -1.50424   -0.54763    -0.432388  -0.22525   
C -3.01918  -2.39349   -2.77216   -0.2814     -0.191439   0.0907778 
C -2.01416  -1.22079   -0.904388   1.097       0.21943    0.356093  
C -2.04486  -0.0627378 -0.105544   0.216904   -0.315423   0.0640481 
C -0.902003  0.436809   0.482211   0.45423     0.280731   0.154435  
C  0.340497 -0.16068    0.2703     0.600432   -0.828976  -2.16832   
C  1.66651   0.330948   0.584003   0.824455    1.23671    2.09188   
C  2.83878   0.580649  -0.0457142 -1.91526     0.3767    -1.30054   
C  4.04116   1.2335     0.428962   0.906187   -0.524651   1.78037   
C  4.71119   2.40627    0.0260712 -1.15856    -0.490801  -0.555456  
C  5.85182   2.84049    0.643768   0.39037    -0.0866325  0.285851  
C  6.40134   2.09118    1.68355   -0.0541693   0.194026  -0.150241  
N  7.58521   2.53413    2.34291    0.648165   -0.132778   0.323144  
O  7.84462   3.72409    2.34089   -0.160648   -0.172403  -0.151323  
O  8.28742   1.68624    2.88024   -0.413342    0.313288  -0.199382  
C  5.7972    0.913677   2.0914     0.00889405 -0.275406   0.268697  
C  4.63515   0.503668   1.4776    -0.064388   -0.10024    0.188197  
C  0.373902 -1.3088    -0.527978  -0.410408   -0.36837   -0.222008  
C -0.758699 -1.83967   -1.09088   -0.345769   -0.0699314  0.19524   
H -4.50968  -0.766277  -0.275234  -0.0530041  -0.204363   0.181461  
H -4.50939  -2.54559   -0.0870113  0.287458   -0.133001   0.155566  
H -5.17904  -1.7865    -1.5241    -0.130806   -0.0336709  0.0585152 
H -2.63765  -1.69107   -3.51035    0.255963    0.0304477 -0.133566  
H -2.36584  -3.28156   -2.75237   -0.289997    0.205053   0.0576924 
H -4.01467  -2.69343   -3.11514    0.184566   -0.0654273  0.178259  
H -2.9736    0.465296   0.0365003  0.0148351   0.0187006  0.0798416 
H -0.956337  1.34636    1.06935   -0.0137644  -0.0549172 -0.0366225 
H  1.60602   0.554046   1.65188    0.685281    0.542132   0.190996  
H  2.90489   0.422622  -1.11019   -0.341082   -0.149314  -0.466387  
H  4.29581   2.99617   -0.777997  -0.0458639  -0.0113882 -0.0672198 
H  6.36198   3.73581    0.32403   -0.0713078   0.0570044  0.00631076
H  6.24356   0.356818   2.90806   -0.0724677   0.0128708 -0.140877  
H  4.13636  -0.41598    1.78958    0.270672    0.316711   0.0107043 
H  1.30518  -1.83824   -0.665555   0.0897514   0.128817  -0.0407646 
H -0.673972 -2.78491   -1.61192   -0.110925    0.213868  -0.0957226 
36
Energy=-232.765677312 Properties=species:S:1:pos:R:3:forces:R:3
C  2.97106   0.92593   -3.60782   -0.343745   0.926633   -0.850365 
N  2.56296  -0.349202  -3.10161    0.944359   1.25048     0.20447  
C  3.18077  -1.50117   -3.63204    0.0905928 -1.28513    -0.545792 
C  1.46865  -0.359078  -2.27142   -1.6445    -0.611261    0.266936 
C  1.53457  -0.621122  -0.891253   0.0131168 -1.01146    -1.17957  
C  0.420969 -0.627061  -0.0987022 -1.01035   -0.230995   -0.348524 
C -0.862447 -0.488063  -0.656758   1.92875    0.390041   -1.24086  
C -2.03388  -0.401966   0.099321  -1.88172   -0.322629   -0.0247628
C -2.12094   0.0138824  1.36099   -0.301196   0.262619    1.35877  
C -3.3295    0.234538   2.13849    0.591432   0.178604    0.769612 
C -4.63038   0.0397297  1.70154   -0.957144   0.0521152   0.826132 
C -5.73388   0.286362   2.51743    0.273089   0.378146    0.353098 
C -5.51159   0.764029   3.81435    0.0189374 -0.514253    0.0507775
N -6.58331   1.06996    4.7136    -0.907736  -0.0471553  -0.964155 
O -7.71125   0.725149   4.36883    0.554751   0.0949362   0.301379 
O -6.33911   1.71262    5.70994    0.0928241 -0.0724829   0.250974 
C -4.21512   0.882653   4.3065    -0.271234   0.736768    0.604518 
C -3.15678   0.687148   3.47545    0.0971001 -0.228259   -0.698458 
C -0.925185 -0.281487  -2.06098   -1.45703    0.248708    0.702739 
C  0.171005 -0.178025  -2.84981    1.61128    0.6859      0.876469 
H  2.24621   1.71162   -3.31227    0.109826  -0.490239   -0.36642  
H  3.16147   1.01859   -4.74113   -0.325141  -0.450896    1.49057  
H  3.85659   1.16451   -3.05076    1.02117    0.506783   -0.164074 
H  2.60054  -1.71021   -4.51802    0.0580841 -0.628933   -1.06407  
H  4.26142  -1.5428    -3.92276   -0.756056   0.881745    0.57945  
H  3.01226  -2.3478    -2.98302    0.0158218 -0.258832    0.482004 
H  2.37324  -1.12964   -0.47875    1.02974    0.482005    0.162734 
H  0.551751 -0.875123   0.93292   -0.15264    0.0360777   0.414037 
H -2.96409  -0.648555  -0.435536   0.364368   0.24749     0.177947 
H -1.23736   0.230179   1.96203    0.0216634  0.00145237 -0.46568  
H -4.82121  -0.352867   0.744764  -0.102076  -0.27148    -1.00388  
H -6.77035   0.18734    2.20181    0.383975  -0.0985611  -0.135634 
H -4.09038   1.23856    5.33728    0.0201852 -0.227145   -0.499267 
H -2.17972   0.901205   3.85193    0.456116  -0.12493     0.0349266
H -1.9313   -0.116214  -2.48242    0.559858  -0.22976     0.10589  
H  0.122212  0.177206  -3.85629   -0.146473  -0.256101   -0.461931 
36
Energy=-231.77194994 Properties=species:S:1:pos:R:3:forces:R:3
C  0.716792  5.01189  -1.28124    1.13043    -0.167385  0.117572  
N -0.589466  4.7965   -0.736972   1.53867     0.511868 -0.222357  
C -1.31778   5.92892  -0.307482  -1.43085     0.231039  0.0382367 
C -0.908846  3.49659  -0.428676  -0.445772   -1.55915   1.7189    
C -1.84919   2.73078  -1.14084   -0.121762    1.41914   1.08201   
C -2.1438    1.44047  -0.799407   0.242716   -0.323284  1.11919   
C -1.60186   0.859588  0.361102   0.789111    2.2121   -2.24969   
C -1.73501  -0.52841   0.560958  -0.420758   -2.08762   2.2274    
C -1.49478  -1.58933  -0.206544   1.57481     0.271528 -0.650131  
C -1.31825  -3.018     0.117894  -2.30321    -0.583301  0.343653  
C -0.428276 -3.68495   0.945117  -0.561117   -0.273619  0.116171  
C -0.567831 -5.03828   1.25045   -0.529985   -0.670723 -0.756903  
C -1.63564  -5.74379   0.683341   0.254092    0.772178 -0.00262548
N -1.83317  -7.14824   0.884893   0.0704772  -0.835939  1.61462   
O -2.44244  -7.45311   1.90757    0.260152    0.193514 -0.864941  
O -1.33654  -7.94542   0.121212  -0.190067    0.397294 -0.114941  
C -2.59228  -5.07795  -0.0773464 -0.0696457  -1.23595  -0.445489  
C -2.40545  -3.77136  -0.404232   0.661215    0.394757  0.156112  
C -0.696666  1.65998   1.10839   -0.175459   -2.08617   0.608286  
C -0.319155  2.90611   0.735278  -0.299675    0.399798 -1.95474   
H  1.1753    4.05414  -1.60148   -0.2055      0.371296  0.501469  
H  1.48287   5.57981  -0.633294  -1.12745    -0.649513 -0.631795  
H  0.532455  5.53361  -2.2006     0.430389    0.845931 -0.597831  
H -2.2089    5.49419   0.119409  -0.551529    0.149929  0.483964  
H -0.96193   6.72228   0.398204   0.640342   -1.04347  -0.299034  
H -1.65717   6.44581  -1.19294   -0.123312    0.703646 -0.520383  
H -2.5833    3.20614  -1.74685    0.228873    0.49976  -1.03643   
H -2.89974   0.940998 -1.36683   -0.128005   -0.445162 -0.153829  
H -2.05738  -0.696801  1.60014    0.40599    -0.534212 -0.0671122 
H -1.21748  -1.49389  -1.25666   -0.0903916   0.624275 -0.00874233
H  0.359918 -3.1682    1.41169    0.802356    0.642328  0.358274  
H  0.129437 -5.60954   1.85968   -0.027099    0.476279 -0.112338  
H -3.42481  -5.66792  -0.481769   0.308765    0.406734  0.166088  
H -3.09588  -3.32325  -1.08594   -0.267574    0.387244 -0.0803407 
H -0.232176  1.17716   1.98494   -0.278478    0.328384 -0.360602  
H  0.506298  3.41429   1.18466    0.00926688  0.256487  0.478317  
36
Energy=-231.3321085 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0363949  2.12186    4.85946   0.580543    0.856688    0.722943 
N -0.789702   0.90473    4.78475  -1.44813     2.47643    -0.0995792
C -1.06062    0.163006   5.95374  -0.00352496 -0.982572    0.724158 
C -1.07473    0.485673   3.50805  -0.119891   -1.44028    -1.46855  
C -2.353      0.559339   2.92625   0.6564     -1.24605     1.22748  
C -2.59799    0.126543   1.65309   0.631581   -1.0415     -0.577851 
C -1.59933   -0.525925   0.90819   1.04188     3.24174     1.04748  
C -1.73513   -0.534559  -0.538875 -0.363765   -2.58474    -1.32746  
C -1.42586    0.193761  -1.60949  -0.841324    1.46195     0.657084 
C -1.57985   -0.0088414 -3.06352   1.24205    -1.761      -0.258514 
C -2.71494   -0.212823  -3.83237   0.342862    0.0356298  -0.582906 
C -2.64798   -0.622717  -5.16342   0.803833   -0.374525   -0.258098 
C -1.38795   -0.851101  -5.72888  -0.409708    0.0876595   0.415857 
N -1.226     -1.34634   -7.06375  -0.0774109   1.04064    -1.01782  
O -0.510323  -0.661191  -7.79065  -0.161361   -0.662304    0.502333 
O -1.8529    -2.31282   -7.43559   0.0246839  -0.0183392   0.316621 
C -0.232307  -0.567961  -5.00676   0.415142   -0.509669   -0.907484 
C -0.323588  -0.220585  -3.69529  -0.671201    0.372202    0.449476 
C -0.325413  -0.648761   1.52504  -0.0477258  -0.376972   -1.97857  
C -0.0363876 -0.142845   2.74778  -1.2614      1.31993     0.876085 
H -0.105936   2.53321    5.88709  -0.288113    0.00773456 -0.517175 
H -0.227284   2.98005    4.1136   -0.125245   -1.63188     0.895019 
H  0.974731   1.77011    4.7867    1.3178      0.630363   -0.39486  
H -0.190676  -0.467937   6.05593   0.628795   -0.717743    0.846223 
H -1.25133    0.633476   6.9519    0.173003    0.432501   -1.18557  
H -1.8803    -0.519023   5.78243  -0.519844   -0.12655    -0.159015 
H -3.2193     0.645885   3.53793  -0.31385     0.98914     0.550029 
H -3.60554    0.180196   1.29977  -0.263856    0.142291   -0.455128 
H -2.09064   -1.56522   -0.692277 -0.173026    0.0633803  -1.01252  
H -1.11219    1.23501   -1.53099   0.346043   -0.048369    0.723496 
H -3.67034   -0.0126934 -3.44106  -0.924747    0.0852498   0.584142 
H -3.51243   -0.834727  -5.78909   0.0577564   0.165057    0.429617 
H  0.733235  -0.740027  -5.49956  -0.414068    0.147559    0.314799 
H  0.584158  -0.125837  -3.13921   0.226245    0.180534    0.351517 
H  0.467631  -1.11024    0.9124   -0.373977    0.205149    0.374128 
H  0.964439  -0.0598823  3.11251   0.313539   -0.419338    0.192609 
36
Energy=-231.635082086 Properties=species:S:1:pos:R:3:forces:R:3
C -6.79901  -1.15339     0.247849   -0.805125  -0.452797   -0.720497 
N -6.07696   0.00935807 -0.174381    0.349921  -0.366555    0.485898 
C -6.72889   1.0695     -0.848802   -1.46117    1.19373     0.352697 
C -4.70652  -0.0482363  -0.100923    2.0811    -0.24395    -0.818313 
C -3.94333   0.645012    0.855544   -0.756336   0.236266   -1.45284  
C -2.57926   0.566127    0.892809    1.8284    -0.168144   -1.14626  
C -1.86888  -0.122633   -0.106622   -1.78148   -1.67162    -1.93595  
C -0.501082 -0.467437   -0.442998    1.00512    0.618807    2.32737  
C  0.405602  0.428578   -0.0590747   1.48156    0.355347    0.911835 
C  1.82485   0.213689    0.192938    0.699975   1.16019    -1.11896  
C  2.45776  -0.986845    0.474559    0.911798   0.0250978  -0.233044 
C  3.84186  -1.08346     0.612929    0.231582   0.790748    0.389173 
C  4.60883   0.0799233   0.479201   -0.436912  -0.705177   -0.373729 
N  6.03219   0.0479977   0.637449    0.559222   0.194246    1.0596   
O  6.47339  -0.297232    1.73114    -0.467678  -0.0777125  -0.902909 
O  6.71221   0.459835   -0.27541    -0.0256225 -0.0401925  -0.13054  
C  4.00718   1.27905     0.108745    1.08035    0.413782    0.431994 
C  2.65196   1.35915     0.0318291  -0.549052  -0.543112    0.230071 
C -2.6448   -0.772672   -1.10354     0.448428  -0.603397    0.0666762
C -3.99921  -0.785549   -1.10455    -1.03907    0.239494    1.64127  
H -7.03946  -1.76191    -0.647668   -0.521738  -0.00139749  0.18017  
H -7.76264  -1.02807     0.86829     1.48145    0.331674   -0.838463 
H -6.07683  -1.7435      0.778533    0.0517424 -0.319483    0.701987 
H -7.17787   1.56537    -0.00153289 -0.786312   1.36568     0.097528 
H -6.26259   1.86018    -1.49023     0.559474  -1.28765     0.703973 
H -7.56101   0.677007   -1.41443    -0.293178  -0.301724   -0.5663   
H -4.35138   1.48586     1.36406    -0.728236  -0.122606    0.864932 
H -2.07148   1.1558      1.62584     0.423275   0.0476398   0.332837 
H -0.156111 -1.47671    -0.716028   -0.672454   0.616454    0.0257271
H  0.137673  1.45798     0.180303   -0.33818   -0.330597   -0.0619491
H  1.90676  -1.87996     0.54316    -0.687225  -0.819394    0.149018 
H  4.37471  -1.9952      0.874635   -0.440385   0.101717   -0.100451 
H  4.65185   2.15975    -0.0074225  -0.384283  -0.371846   -0.0432289
H  2.21716   2.32051    -0.138275   -0.309459   0.249171   -0.22084  
H -2.08245  -1.35816    -1.85064    -0.526799   0.423746    0.259874 
H -4.56636  -1.4389     -1.73147    -0.18269    0.0635561  -0.548356 
36
Energy=-232.621338277 Properties=species:S:1:pos:R:3:forces:R:3
C -5.92042  -1.42831   -2.69613   -1.17313    0.0316774  0.480913  
N -4.75111  -2.22371   -2.47479    0.810137   0.0933465  0.1107    
C -4.71881  -3.59656   -2.81361   -0.808067  -0.935524  -1.26218   
C -3.74943  -1.66128   -1.72172    0.926915   0.316184   1.87836   
C -2.51235  -1.24733   -2.24723   -0.514425  -1.35837    0.428215  
C -1.53768  -0.6961    -1.46336    0.329686  -0.214861   1.21995   
C -1.6871   -0.629312  -0.0665349 -1.94511   -0.86844   -0.562031  
C -0.800623 -0.0809553  0.870853   0.600932   0.561683   0.970288  
C  0.264309  0.622622   0.492418   1.45017    1.00285    0.0653799 
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C  1.02726   1.59567    2.70385    0.935161   0.517631   0.666446  
C  1.9404    2.35345    3.43608    0.110025   0.375541  -0.490983  
C  3.01115   2.94712    2.75738    0.12851   -0.544938   0.293252  
N  3.97989   3.7578     3.43215   -0.813704   0.463255   0.708785  
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O  4.97475   4.08529    2.82525    0.294034  -0.0364574 -0.00792008
C  3.21315   2.69182    1.40418    0.491465   0.835914  -0.117319  
C  2.28085   1.99412    0.702054  -0.608996  -0.318955   0.179279  
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C -3.93229  -1.56534   -0.304491  -0.073916   0.795631  -1.78421   
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H -3.80199  -4.19566   -3.04717   -0.249226   1.38838    0.41083   
H -5.29008  -4.18473   -2.11068   -0.164529  -0.499397   0.729762  
H -2.16698  -1.63018   -3.17796   -0.413628   0.35212   -1.01311   
H -0.610748 -0.445227  -1.93319    0.335997   0.234729  -0.0433049 
H -1.03368  -0.140049   1.94527   -0.0569172 -0.0853975 -0.65691   
H  0.577677  0.683882  -0.55008   -0.387244  -0.115731   0.184782  
H  0.252407  1.13008    3.24124   -0.860864  -0.40388    0.434563  
H  1.85393   2.56762    4.49925   -0.170436  -0.251247  -0.287225  
H  4.07962   3.15995    0.919603  -0.423312  -0.309114   0.17814   
H  2.40678   1.91739   -0.356462  -0.0229246 -0.254444  -0.38842   
H -3.04921  -0.994482   1.55368    0.0230733 -0.2716    -0.586123  
H -4.91623  -1.72492    0.0801677 -0.211898  -0.439108   0.291314  
36
Energy=-230.704272412 Properties=species:S:1:pos:R:3:forces:R:3
C -2.70145  -2.97205    4.63297    -0.440753  -0.0271783  0.76586  
N -1.8917   -3.33831    3.50954    -1.73711    0.70971   -0.185614 
C -1.14516  -4.53545    3.51189     0.914746  -0.677072   0.340117 
C -1.77888  -2.36218    2.54972     0.995659   1.19145   -1.39115  
C -2.38273  -2.43661    1.28176     1.43052   -0.531104   0.790895 
C -2.24242  -1.44574    0.350762    1.35735    1.74076   -0.930931 
C -1.38297  -0.356471   0.580418    0.744927   0.532696   2.84772  
C -0.945436  0.93072    0.00822702 -1.90545    0.204015  -3.11419  
C -0.624443  0.865955  -1.28215     2.41983   -1.31311   -3.1907   
C -0.402183  1.71956   -2.50727    -1.81937    2.69202    2.74688  
C  0.522539  1.8942    -3.5249     -0.334867   0.0490435 -0.12509  
C  0.470252  2.97901   -4.39936    -0.73395    0.428701   0.2778   
C -0.543274  3.92869   -4.22489     0.453401  -0.75243   -0.19179  
N -0.605344  5.08994   -5.06245    -0.778214   1.09504    0.36968  
O -0.637107  6.17906   -4.49428     0.183685  -0.880877  -0.381001 
O -0.746452  4.9361    -6.25483     0.399905  -0.131279  -0.0492712
C -1.53503   3.72987   -3.26885    -0.207696   1.41177   -0.344542 
C -1.43228   2.69341   -2.39469     0.360264   0.0504033 -0.629864 
C -0.730508 -0.317539   1.84186    -0.208116   0.597728   0.0867963
C -0.929442 -1.23972    2.81376    -1.63924   -1.12152    0.171416 
H -3.7604   -3.25892    4.47045     0.108359   0.439949  -0.120492 
H -2.67681  -1.88461    5.0152      0.290207  -1.5339    -0.877973 
H -2.36006  -3.65119    5.39036     0.0906743  0.018214   1.09682  
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H -1.59872  -5.54165    3.70133    -0.475499   0.987541  -0.139721 
H -0.56869  -4.63279    2.60381    -0.0746664  0.101716  -0.4944   
H -2.68992  -3.37505    0.885431   -0.934168  -0.518178   0.319474 
H -2.70009  -1.59774   -0.603344   -0.249131   0.236317  -0.434412 
H -1.19567   1.91373    0.436299    0.246169  -0.819233   0.235056 
H -0.321927 -0.0673097 -1.75782    -0.474224  -1.06015    1.00884  
H  1.27049   1.1756    -3.69847     0.893123  -0.728605   0.0486607
H  1.19832   3.17662   -5.18329    -0.0742247 -0.3944     0.313716 
H -2.32293   4.48933   -3.18429     0.314965  -0.387132   0.0134852
H -2.14471   2.6376    -1.6        -0.244427  -0.185037   0.147015 
H -0.103209  0.568968   2.03628    -0.195363  -0.687358   0.0558884
H -0.598877 -1.09409    3.81928     0.52041   -0.11065    0.254955 
36
Energy=-231.152258093 Properties=species:S:1:pos:R:3:forces:R:3
C -6.54053  -1.29353  -0.656155   -1.13636     0.0138937  0.662231   
N -5.55836  -1.33528  -1.69896    -0.991783    1.23937    1.51773    
C -5.9092   -1.85374  -2.96418     0.46075    -0.242631  -1.31618    
C -4.28325  -1.03591  -1.28508     2.06341    -0.552673   0.0174093  
C -3.61891   0.16329  -1.59887    -0.250389   -1.325     -0.776626   
C -2.34647   0.422272 -1.17213     0.86836    -0.781822   0.249625   
C -1.59854  -0.558438 -0.496324   -2.28277    -0.410685  -0.628732   
C -0.317302 -0.372319  0.0296821   2.51944    -0.159748   1.0611     
C  0.222467  0.815973  0.29222    -0.583964    4.56804    0.908609   
C  1.35413   1.47014   1.05265     1.35057    -4.33408   -0.843067   
C  1.65231   2.58695   1.81751    -0.0506728  -0.376401   0.000596233
C  2.89834   2.76694   2.41685     0.782534   -0.56126   -0.570432   
C  3.88145   1.79024   2.21908    -0.672357    0.194354  -0.180415   
N  5.2119    1.91646   2.73546     0.304013    0.110834   1.6707     
O  5.44565   1.25724   3.7458     -0.0208909   0.231641  -0.879841   
O  5.98602   2.70255   2.23732    -0.274416   -0.173649  -0.202962   
C  3.57927   0.618836  1.53087     1.36906    -0.0910969 -0.0653608  
C  2.37549   0.490814  0.911609    0.508227    0.525861   0.559474   
C -2.25676  -1.78974  -0.233499    1.474       0.175496   0.837326   
C -3.54777  -2.03135  -0.564421   -1.22624     1.59408   -0.186678   
H -7.44531  -0.756837 -1.00743     0.369234    0.239259   0.230482   
H -6.26466  -0.890534  0.388223    0.068709   -0.579683  -1.91332    
H -6.8504   -2.31934  -0.600359   -0.665612   -0.840917   1.00658    
H -5.06404  -2.46865  -3.23421     0.275557   -0.697591  -0.504431   
H -6.83528  -2.44553  -3.17911     0.611607    0.570245   1.19008    
H -5.90081  -1.0414   -3.67582    -0.313584    0.507524  -0.705246   
H -3.9382    0.756692 -2.4223     -0.93788     0.660024   0.0298349  
H -1.89812   1.33999  -1.48782     0.303954    0.313605   0.0716902  
H  0.247025 -1.27601   0.307273   -0.405622    0.272183   0.0972169  
H -0.261476  1.74897   0.00227189 -1.34622    -0.450457  -0.580947   
H  0.91907   3.31573   2.01037    -0.843886    0.757322   0.0851523  
H  3.18788   3.64596   2.98885    -0.453383   -0.143742  -0.213694   
H  4.37501  -0.129154  1.42116    -0.421768    0.252359   0.042702   
H  2.22005  -0.367597  0.294216   -0.129947   -0.240435  -0.0631979  
H -1.68308  -2.53213   0.346977   -0.329523    0.263477  -0.434411   
H -4.08972  -2.87075  -0.185912    0.00783687 -0.527684  -0.172985   
36
Energy=-230.670587454 Properties=species:S:1:pos:R:3:forces:R:3
C -4.77456   4.03708  -0.358444   0.0612291  0.851166   0.469953 
N -4.97579   2.85444  -1.14123    0.470632   1.28334    1.19554  
C -6.2333    2.62676  -1.74399   -0.367942  -0.743286  -1.13086  
C -3.98178   1.91485  -1.01505    0.707596  -2.17898    0.525366 
C -3.05492   1.61378  -2.02904   -1.87253   -0.431929   0.175539 
C -2.08235   0.667156 -1.86687   -0.177716  -1.09558    0.731901 
C -2.04257  -0.136018 -0.713081   0.437571   3.5999     0.476073 
C -0.773416 -0.757175 -0.365764   0.169946  -3.24713    0.105487 
C  0.338362 -0.521598  0.32761    1.14897    3.31576    2.61569  
C  1.49296  -1.21301   1.02055   -1.68055   -3.21731   -3.24345  
C  2.37311  -1.07774   2.08273   -0.201655  -0.142366  -0.0973745
C  3.31982  -2.05325   2.39311    0.0627842 -0.384202  -0.796845 
C  3.38869  -3.19652   1.58827   -0.426831   0.0839807  0.556552 
N  4.3466   -4.23397   1.8272     0.982883   0.592943   0.301147 
O  5.29612  -3.96434   2.55914   -0.695824  -0.23213   -0.28771  
O  4.21702  -5.28024   1.23234   -0.0555736 -0.179683   0.099436 
C  2.45889  -3.39719   0.57223    0.761428  -0.839661  -0.560606 
C  1.58055  -2.40862   0.255695   0.809203  -0.37687    0.566283 
C -3.01874   0.134854  0.282994   1.58234   -1.22828    0.655535 
C -3.93123   1.13076   0.182382   0.308866   1.32513   -1.44004  
H -4.20959   4.80136  -0.930079   0.26779   -0.304629   0.265515 
H -4.30039   3.94604   0.68851   -0.679425  -0.245791  -1.51699  
H -5.76726   4.43942  -0.294707  -0.50336    0.576035   0.713733 
H -6.15601   1.60849  -2.09395   -0.391092  -0.58042   -0.180995 
H -7.23341   2.7361   -1.25218    1.12592    0.0988137  0.56692  
H -6.27328   3.2269   -2.641     -0.394784   0.547848  -0.605634 
H -3.26449   1.86299  -3.042      0.0497308  1.09458   -0.420231 
H -1.44296   0.469826 -2.70061    0.520505  -0.07975   -0.0943758
H -0.962626 -1.78293  -0.718185   0.661026  -0.500646   0.359311 
H  0.609051  0.478853  0.666106  -1.3016     1.01679   -0.357406 
H  2.31629  -0.245503  2.72313   -0.0956482  0.99492    0.573968 
H  4.05589  -1.96886   3.18983   -0.381909   0.23329   -0.138355 
H  2.53733  -4.31966  -0.0173687 -0.0991691  0.406268   0.28705  
H  0.960941 -2.54722  -0.604002  -0.23617   -0.0378898 -0.111628 
H -2.9451   -0.460588  1.20886   -0.103161   0.300545  -0.460905 
H -4.51997   1.45561   1.01269   -0.463488  -0.274785   0.202408 
36
Energy=-231.50131794 Properties=species:S:1:pos:R:3:forces:R:3
C -4.66522   -4.14861   1.94121    0.0920706  -1.09623     0.0197054
N -4.88412   -3.00206   1.11106   -0.936647   -1.74374     2.06781  
C -6.12958   -2.91826   0.452062  -0.897173    1.0241     -1.15223  
C -3.80571   -2.18147   0.886435   1.25266     0.945241   -1.29916  
C -3.65833   -0.906312  1.46102   -0.855639   -0.840834   -1.32749  
C -2.57164   -0.116629  1.20846    1.74101     0.640677   -1.52362  
C -1.60527   -0.500573  0.261565   0.0788911  -2.99979    -0.66064  
C -0.297424  -0.114515 -0.304171   0.247006    2.63576     1.88374  
C -0.223239   1.16423  -0.666978   0.358147    1.05862    -1.42979  
C  0.936611   2.0017   -0.978703   0.420776    0.631227    0.787581 
C  2.09054    1.64187  -1.65705    0.565935    0.727828   -0.0237641
C  3.1992     2.48366  -1.73747   -0.00202944  0.514038    0.663965 
C  3.14285    3.72502  -1.09294   -0.171873   -0.429143   -0.732879 
N  4.25713    4.62476  -1.11748    0.896528   -0.198612    0.760079 
O  5.35036    4.18297  -0.771544  -0.793632    0.121334   -0.556098 
O  4.04071    5.78659  -1.37953   -0.077307    0.0477037  -0.112307 
C  1.96542    4.14633  -0.481961   0.75249     0.769313    0.38881  
C  0.91726    3.28725  -0.371136  -0.292344   -0.795463   -0.429723 
C -1.7913    -1.76527  -0.358423   0.619778   -0.102908    0.13489  
C -2.81012   -2.60373  -0.0525488 -1.06054     0.00581815  1.68836  
H -4.48124   -5.02542   1.28743   -0.383685   -0.238296    0.293269 
H -5.45938   -4.4423    2.7237     0.922351    0.860676   -1.21041  
H -3.71653   -3.96774   2.40884    0.357359   -0.104659    0.829495 
H -5.87129   -2.61075  -0.54996   -0.339148    0.0387788  -0.947108 
H -6.86394   -3.75916   0.364723   1.37657     0.17848     0.556389 
H -6.67672   -2.08446   0.86657   -0.766906    0.468651    0.308691 
H -4.50485   -0.385005  1.8402    -0.45442    -0.243852    0.995305 
H -2.55522    0.855637  1.65266    0.307792    0.397367    0.215527 
H  0.640248  -0.660606 -0.117803  -0.860127   -0.0417073  -0.0812958
H -1.11007    1.74958  -0.911196  -0.236419   -0.334586    0.65877  
H  2.14303    0.730643 -2.17942   -0.0490133  -1.0111     -0.388333 
H  4.138      2.22469  -2.22253   -0.408866   -0.181242    0.0238177
H  1.96084    5.13727  -0.0100061 -0.115257   -0.470728   -0.243306 
H  0.0738598  3.59996   0.206003  -0.450373   -0.0182937   0.0728713
H -0.99915   -2.08416  -1.057     -0.647935    0.03258     0.263679 
H -2.82785   -3.6243   -0.368277  -0.190032   -0.247018   -0.494601 
36
Energy=-231.012277157 Properties=species:S:1:pos:R:3:forces:R:3
C -5.52899   0.285223    3.72414   -0.949636   0.654766  -0.378807 
N -4.1118    0.294123    3.92493   -0.654917  -0.620406   0.232179 
C -3.60205   0.761472    5.1548     0.368165   0.793866   0.850824 
C -3.32925   0.00370263  2.83402    1.23263    0.410986  -1.29144  
C -2.59383  -1.18661     2.69189    0.307549   1.61651    0.869549 
C -1.82157  -1.43677     1.5922     1.1459     0.75751   -2.00839  
C -1.63434  -0.454281    0.603478  -2.21068    2.16093   -1.69804  
C -1.32772  -0.21352    -0.90282    1.4104    -4.16556    1.83207  
C -0.179589  0.36673    -1.24548    1.06986    0.494522  -0.557048 
C  0.653621  0.064954   -2.39824    0.151279   1.42707   -0.398321 
C  0.436007 -0.940761   -3.32688    0.633163   0.0625152 -0.939041 
C  1.28793  -1.14935    -4.41082    0.697762   0.33393    0.0955181
C  2.4086   -0.321769   -4.54787   -0.416252   0.154211   0.224146 
N  3.36928  -0.480867   -5.59817   -0.580889  -0.747108  -1.34515  
O  2.92184  -0.456501   -6.74238    0.322156   0.0383189  0.698145 
O  4.52572  -0.706599   -5.3206    -0.0976208  0.350969   0.231854 
C  2.60032   0.750136   -3.68104    1.14773   -0.259281  -0.178923 
C  1.78626   0.900221   -2.60228   -0.681631  -0.331857   0.308491 
C -2.33493   0.768593    0.782921   0.0629246  0.2589    -0.276773 
C -3.17888   1.00045     1.81664   -0.915472  -1.36615    1.05438  
H -5.76328   0.374213    2.64375    0.163492   0.296766   0.455494 
H -6.15919   1.06359     4.29531    1.23655   -0.98199   -0.648296 
H -5.83348  -0.712345    3.97623   -0.923498  -0.557173   0.507615 
H -3.98197   1.77103     5.19701   -0.181734   0.841315   0.779442 
H -3.83045   0.277058    6.13827   -0.262776  -0.318103  -0.977825 
H -2.52818   0.869787    5.11635    0.421344  -0.245816  -0.163246 
H -2.35348  -1.77657     3.54412   -0.699643  -0.654445   0.513172 
H -1.26212  -2.34767     1.57989    0.163542  -0.421974  -0.313581 
H -1.74667  -0.98026    -1.57272    0.0336177  0.389817   0.299659 
H  0.266031  1.16508    -0.6515    -0.176083  -0.442736   0.358249 
H -0.418198 -1.55112    -3.26556   -0.800878  -0.635879   0.197259 
H  1.17818  -1.95129    -5.13783   -0.258553   0.165994   0.333403 
H  3.4803    1.38619    -3.84169   -0.475085  -0.215356   0.166684 
H  2.03188   1.66104    -1.89304   -0.157942   0.364924   0.265624 
H -2.22814   1.51186    -0.0253828 -0.166928  -0.154161   0.742458 
H -3.84997   1.83165     1.83416    0.0421399  0.54418    0.158666 
36
Energy=-233.769016999 Properties=species:S:1:pos:R:3:forces:R:3
C -1.36724    4.77879    1.82924    0.701799    0.203892   -0.530574 
N -0.862607   3.66839    2.58649   -0.770501    1.14108     0.750988 
C -0.907048   3.75868    4.01744   -0.377229   -0.00427281  0.477956 
C -0.319302   2.58406    1.99149    0.6732     -1.35439    -0.976318 
C  0.717993   2.70341    1.04518   -0.139597    0.00515761  0.386279 
C  1.28379    1.62371    0.424784  -0.310087   -0.363007   -0.293535 
C  0.791631   0.329418   0.652894   0.206108    0.0526156  -0.0293713
C  1.304     -0.840202  -0.0263214  0.143747    0.28945    -0.0142672
C  2.10711   -0.85698   -1.11818   -0.292055   -0.112218    0.558878 
C  2.6023    -2.04127   -1.77356    0.258131   -0.328049   -0.691564 
C  2.40604   -3.36811   -1.3421    -0.0852247   0.29737     0.149821 
C  2.92234   -4.44719   -2.02811   -0.0223929   0.453881    0.20824  
C  3.66339   -4.24439   -3.18373    0.275255    0.00421833 -0.202537 
N  4.27121   -5.3504    -3.8669    -0.0541358   0.199004   -0.328239 
O  4.21108   -6.44205   -3.33883    0.00327778 -0.131447    0.0666477
O  4.80814   -5.13716   -4.94532   -0.169788   -0.014035    0.420848 
C  3.85115   -2.95538   -3.67441    0.0591771   0.181978   -0.075258 
C  3.32481   -1.88854   -2.97987   -0.138928    0.341638   -0.101902 
C -0.23773    0.198595   1.60294    0.351038   -0.135269   -0.440285 
C -0.779573   1.27519    2.24079   -0.268845    0.668064    0.266666 
H -2.45142    4.76016    1.80079   -0.3743      0.0809517   0.158034 
H -1.02107    4.65321    0.796456  -0.0603827   0.220373    0.140082 
H -1.03136    5.7636     2.20485   -0.043436   -0.454004   -0.0401016
H -1.78961    4.28526    4.43614    0.282975   -0.229943   -0.578742 
H -0.89962    2.75645    4.43053    0.0235856  -0.150819    0.168195 
H -0.0178255  4.27802    4.38413    0.114491    0.1341      0.10454  
H  1.14854    3.66068    0.86151    0.0444359   0.598245   -0.111317 
H  2.07948    1.78412   -0.288686   0.0274878  -0.0263341   0.121594 
H  0.97892   -1.75698    0.431669  -0.0549865  -0.319971   -0.0836736
H  2.40911    0.0950877 -1.53756    0.0111103  -0.175782   -0.127219 
H  1.835     -3.53434   -0.441884   0.0242304  -0.109259    0.0140269
H  2.78304   -5.43994   -1.66273   -0.0862137  -0.412813    0.113619 
H  4.42737   -2.83552   -4.59009   -0.202185    0.0882872   0.24419  
H  3.4202    -0.883907  -3.38908    0.144745   -0.233325    0.114995 
H -0.652998  -0.771579   1.78517   -0.0986953  -0.357703    0.0587135
H -1.64206    1.14681    2.88517    0.204188   -0.0476669   0.100587 
36
Energy=-233.015277937 Properties=species:S:1:pos:R:3:forces:R:3
C  2.48013    0.762557  -5.64359  -0.276353     0.417935   0.199968   
N  2.36897   -0.350564  -4.74354   0.87636     -0.290302  -1.27268    
C  2.7006    -1.65786   -5.23217   0.30249     -0.308416  -0.176203   
C  1.9105    -0.194964  -3.48237  -0.759082     0.408486   1.75025    
C  0.691758   0.460178  -3.21554   0.352176    -0.475846  -0.179995   
C  0.205472   0.635053  -1.94917   0.190707     0.352369   1.15761    
C  0.953754   0.228274  -0.833792  1.38891     -0.694119   0.615776   
C  0.743258   0.513117   0.588501 -1.35441     -0.302197   0.380036   
C  1.166     -0.152288   1.6912    1.78688      0.0784581 -0.78468    
C  0.956205   0.0246425  3.13084  -2.15511      1.17673    0.224763   
C  1.77109    0.388506   4.22113   0.230176    -0.391996  -1.08378    
C  1.25777    0.597572   5.48381  -0.130161    -0.284219  -0.354184   
C -0.102989   0.450066   5.71258  -0.117681    -0.101636   0.000671388
N -0.645479   0.594595   7.03329   0.363313     0.199306   0.325649   
O -1.80969    0.2945     7.20283  -0.0194734    0.0269702 -0.00264002 
O  0.0961201  0.998628   7.91846  -0.250596    -0.162305  -0.420013   
C -0.956522   0.13195    4.66002  -0.204166    -0.179896   0.0837803  
C -0.428465  -0.0689798  3.4037   -0.28932      0.213039   0.107248   
C  2.16767   -0.435165  -1.08983  -0.272723     0.140401  -0.275228   
C  2.63516   -0.633153  -2.35543   0.245804    -0.0970443 -0.822055   
H  3.22496    0.549857  -6.40293  -0.00674231  -0.151738  -0.15143    
H  2.85361    1.61474   -5.06347  -0.202016     0.0901802 -0.154634   
H  1.53204    1.04945   -6.13611   0.238156    -0.13762    0.100245   
H  3.64259   -1.72602   -5.81485  -0.337913     0.382349   0.312051   
H  2.78907   -2.33451   -4.38986   9.92365e-05 -0.137305   0.109016   
H  1.89677   -2.0269    -5.87446  -0.0886111   -0.114377  -0.163833   
H  0.071176   0.758341  -4.02883  -0.154629     0.249426  -0.491387   
H -0.738832   1.14281   -1.81363  -0.0473087   -0.0275667  0.0804021  
H  0.013612   1.29893    0.666115 -0.237119     0.402605   0.610898   
H  1.90591   -0.932168   1.55765   0.144666    -0.229175  -0.352577   
H  2.83092    0.500692   4.05289   0.101025     0.041808   0.0276825  
H  1.90203    0.843922   6.29787   0.255229     0.154034   0.306114   
H -2.01945    0.0364977  4.87438   0.255032     0.0331228 -0.17061    
H -1.09749   -0.262029   2.56646   0.133515    -0.0678878  0.297237   
H  2.77552   -0.738967  -0.262111  0.188043    -0.0512234  0.165102   
H  3.62344   -1.0516    -2.50972  -0.149157    -0.162343   0.0014259  
36
Energy=-232.811055263 Properties=species:S:1:pos:R:3:forces:R:3
C  5.8094    2.10565   -2.64363   0.023928   -0.0373196   0.422314   
N  4.48893   1.85222   -3.14744   0.727965    0.697777   -0.981197   
C  4.21991   2.04154   -4.54402  -0.014151   -0.281977   -0.536239   
C  3.47569   1.51408   -2.32041  -1.47199    -0.46857     1.55191    
C  3.16619   2.28174   -1.17995  -0.0366403  -0.099059   -0.677834   
C  2.14896   1.96103   -0.323719 -0.638187   -0.63173     0.403178   
C  1.40417   0.785828  -0.507156  1.0301     -1.23977    -0.426268   
C  0.490439  0.230884   0.487162 -1.17975    -0.12608     0.634793   
C  0.385838 -0.978267   1.09085   2.09239    -0.555298   -0.00198541 
C -0.49068  -1.57111    2.11074  -2.07791     1.84455    -0.306817   
C -0.324855 -2.31751    3.29419   0.808584    0.265443   -0.920433   
C -1.38891  -2.6585     4.10233   0.072173    0.0870923  -0.50265    
C -2.67469  -2.2653     3.75891  -0.129739   -0.0322753  -0.0784032  
N -3.80176  -2.67001    4.54973   0.171735   -0.268307    0.376328   
O -4.90089  -2.28256    4.20917  -0.0341909   0.0139466   0.0126122  
O -3.59646  -3.39327    5.51486  -0.00677973  0.31356    -0.387959   
C -2.88677  -1.49146    2.62147  -0.248321    0.00898357 -0.144728   
C -1.81254  -1.1553     1.82736  -0.509069    0.168724    0.270888   
C  1.69926   0.0173209 -1.64804  -0.032354    0.0891027   0.703858   
C  2.69558   0.356232  -2.51521   0.744182    0.437389   -0.585012   
H  6.51037   2.17166   -3.46879   0.0269899   0.131981   -0.0676837  
H  6.10201   1.23245   -2.04852   0.112958    0.183777    0.176607   
H  5.89851   3.01413   -2.01874  -0.0643499  -0.231722   -0.21355    
H  3.35763   2.69064   -4.80219   0.301694   -0.211923    0.556556   
H  5.10255   2.47643   -4.99898   0.0502049   0.0890786  -0.176014   
H  4.04497   1.07067   -5.01486  -0.085443   -0.0626862  -0.267858   
H  3.68052   3.20018   -1.01441   0.444296    0.361642    0.0844076  
H  1.96112   2.59503    0.531065 -0.072073   -0.041791    0.0556522  
H -0.241823  0.998388   0.662218 -0.529139    0.16729     0.833418   
H  1.15318  -1.71426    0.883462  0.590432    0.113735   -0.382971   
H  0.671026 -2.63125    3.56604   0.085702   -0.038266    0.0786294  
H -1.23823  -3.2495     4.97781   0.0808617  -0.186981    0.368659   
H -3.90713  -1.19114    2.39008   0.300886   -0.0038591  -0.00817614 
H -1.96502  -0.503375   0.968537 -0.097656   -0.332444    0.199788   
H  1.16623  -0.897806  -1.80714  -0.227014   -0.286392    0.000682411
H  2.96441  -0.315791  -3.32249  -0.210312    0.162379   -0.064504   
36
Energy=-232.559082643 Properties=species:S:1:pos:R:3:forces:R:3
C  2.83403   5.51194   1.21297   0.150486   0.0667348  0.946846  
N  1.59813   4.78134   1.18835  -0.585063   1.14088   -0.83876   
C  0.364481  5.48151   1.40354  -0.319469   0.517082  -0.399564  
C  1.56976   3.44572   0.987715  0.262327  -2.05005   -0.299268  
C  2.32792   2.56351   1.7831   -0.52394    0.388369  -0.124493  
C  2.32123   1.20807   1.60008   0.0849178 -1.02378   -0.773357  
C  1.60295   0.633599  0.540125 -0.839489   0.36869   -1.56852   
C  1.62805  -0.738037  0.024215 -0.0486098 -1.04414    0.945352  
C  0.683685 -1.4379   -0.650916 -1.31422    1.20028    0.914986  
C  0.45054  -2.8601   -0.925018  2.26402   -1.20057   -0.533216  
C -0.487673 -3.81242  -0.480024  0.183326   1.41296    0.086188  
C -0.369557 -5.15383  -0.777056  0.412366   0.146442  -0.267976  
C  0.700435 -5.60437  -1.53724   0.0865516  0.515852   0.177291  
N  0.875293 -7.00545  -1.79383   0.322472  -1.05275    0.12733   
O  0.359051 -7.46896  -2.79025   0.0384201  0.228615   0.176123  
O  1.54326  -7.6544   -1.00047  -0.427773   0.614392  -0.41161   
C  1.63228  -4.69826  -2.03547   0.035269  -0.431865  -0.150074  
C  1.49734  -3.36101  -1.73362  -0.0493579 -0.0359418 -0.192322  
C  0.835331  1.50495  -0.254104  0.218343   0.105709   0.339396  
C  0.822126  2.85318  -0.050104  0.0312237  0.830748   0.188363  
H  3.57625   5.05901   0.564462 -0.041586  -0.100432  -0.257091  
H  3.2181    5.4337    2.237     0.403511   0.448245   0.104312  
H  2.72596   6.58079   0.949104 -0.197378  -0.621791   0.0812634 
H -0.538469  5.04969   0.924244  0.769544  -0.0837788  0.135188  
H  0.174428  5.53246   2.46958  -0.251386   0.0871731  0.463733  
H  0.46801   6.50472   1.03313  -0.0962063  0.0297271 -0.0176871 
H  2.86389   2.94651   2.62067   0.366704   0.322595   0.302998  
H  2.92263   0.586661  2.2482   -0.0258788 -0.0971182  0.00281181
H  2.50183  -1.22802   0.414515  0.181818  -0.756981   0.0616631 
H -0.174776 -0.894683 -1.02705  -0.257854   0.440015   0.254355  
H -1.32009  -3.47116   0.115571 -0.0532275 -0.0281183  0.107068  
H -1.07892  -5.85737  -0.402488 -0.343498  -0.209989   0.152858  
H  2.45144  -5.08633  -2.63818  -0.155544   0.266861   0.109233  
H  2.19055  -2.64179  -2.16722  -0.0370114 -0.280073   0.221644  
H  0.292909  1.10388  -1.08586  -0.110956  -0.0574084 -0.229627  
H  0.304764  3.50258  -0.74738  -0.132849  -0.0565877  0.164567  
36
Energy=-232.759042583 Properties=species:S:1:pos:R:3:forces:R:3
C  1.19218   5.54886   1.11466    0.386604   0.743658   -0.0412078 
N  2.30232   4.77488   0.633237   0.182458   0.453547    0.098223  
C  3.58624   5.38295   0.432064   0.463005   0.23647     0.457825  
C  2.13719   3.47114   0.320288  -0.561336  -2.24482    -0.491448  
C  1.13176   3.0477   -0.571652   0.669602   0.372955    0.126958  
C  0.939557  1.7348   -0.903464   0.0410016 -0.868011    0.409282  
C  1.70275   0.725282 -0.296947  -0.349274   1.21684     1.14268   
C  1.38952  -0.682554 -0.471663  -0.60919   -1.82094    -0.0459728 
C  0.477091 -1.49142   0.120486  -0.553278   2.20064    -0.664997  
C  0.056758 -2.86524  -0.146596   1.71131   -1.69217    -0.598798  
C -1.00404  -3.43062  -0.881595   0.300004   1.11203     0.441062  
C -1.10493  -4.78865  -1.09877    0.25517    0.111971    0.303332  
C -0.142301 -5.64655  -0.585844   0.0934597  0.0627374   0.265238  
N -0.273548 -7.0673   -0.739713   0.214064  -0.470954    0.149427  
O -0.805492 -7.48055  -1.74988   -0.111076   0.100584    0.050296  
O  0.164328 -7.78466   0.14933   -0.131021   0.528412   -0.404456  
C  0.947505 -5.13416   0.112272  -0.0450833 -0.288532    0.248903  
C  1.03598  -3.77474   0.316507   0.167382  -0.00866111 -0.0961932 
C  2.71541   1.13832   0.588048  -0.623296  -0.657014   -0.454141  
C  2.92264   2.4509    0.894137  -0.0341685  1.07045     0.0552507 
H  0.500588  5.7686    0.308421  -0.450422   0.0464047  -0.174518  
H  1.61801   6.50662   1.43658   -0.286191  -0.108165    0.176136  
H  0.63467   5.10039   1.95835    0.463201  -0.0639707  -0.402107  
H  4.26855   4.88211  -0.285653  -0.832041  -0.0724172   0.345447  
H  3.43      6.39623   0.0799098  0.078222   0.286156   -0.167747  
H  4.1103    5.43891   1.38973    0.362118   0.133231    0.135164  
H  0.547662  3.77743  -1.08332   -0.348893   0.461      -0.0804136 
H  0.15252   1.47739  -1.59788    0.0217346 -0.110141    0.00093984
H  2.05912  -1.06454  -1.22109    0.0275658 -0.764917   -0.407544  
H -0.176398 -1.05471   0.865972  -0.0280791  0.405008    0.154225  
H -1.75932  -2.77105  -1.27989   -0.0769126  0.0198742  -0.0543342 
H -1.93466  -5.19267  -1.63428   -0.313514  -0.143941   -0.264181  
H  1.68921  -5.83596   0.489385  -0.115066   0.27436    -0.0731392 
H  1.91428  -3.36396   0.812178  -0.252468  -0.175618   -0.0293477 
H  3.3019    0.393705  1.08651    0.178641  -0.318207    0.134754  
H  3.63984   2.72283   1.66047    0.105761  -0.027844   -0.244599  
36
Energy=-232.693585643 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78514    0.454885  -1.20216   -0.321278   -0.474423   -0.319976  
N  6.10571    0.123011   0.0182383  0.715649    0.319519    0.383283  
C  6.87323   -0.0382659  1.21965    0.38467     0.499741    0.391332  
C  4.77277   -0.0931692  0.0569073 -2.07404    -0.344485   -0.257118  
C  4.14772   -1.00782   -0.813984   0.344793    0.107609    0.548682  
C  2.80053   -1.24369   -0.799442  -0.962733    0.256545    0.199371  
C  1.95606   -0.512111   0.0497405  0.299753    1.63317     0.128937  
C  0.498121  -0.490541  -0.0438728 -1.10759    -0.576528    0.249406  
C -0.425987   0.501106  -0.0346682  1.21183     1.59914    -0.924955  
C -1.89033    0.57575   -0.137782  -0.576118   -2.68779     0.696111  
C -2.82895    1.33472   -0.864505   1.40891     0.105755    0.219936  
C -4.18415    1.08995   -0.793231   0.19171    -0.157419    0.513234  
C -4.66295    0.068179   0.0145309  0.404092    0.115096    0.102828  
N -6.07402   -0.152966   0.15386   -0.93302     0.169049    0.239555  
O -6.54602   -1.1483    -0.35675    0.223441    0.087985    0.105051  
O -6.72263    0.667385   0.78874    0.57953    -0.351144   -0.449129  
C -3.77391   -0.737003   0.720846  -0.374958   -0.127544    0.108033  
C -2.42285   -0.482338   0.635134  -0.335508   -0.292783   -0.0579572 
C  2.57138    0.396917   0.929705  -0.33416    -0.141372   -0.504637  
C  3.91856    0.608134   0.931909   0.973048    0.00593627 -0.0700206 
H  7.29198    1.40884   -1.10377    0.297234    0.211569    0.121547  
H  6.02113    0.58071   -1.9785     0.217038   -0.134692    0.0738726 
H  7.51283   -0.309801  -1.53301   -0.200088    0.173434    0.180721  
H  6.30516   -0.0498357  2.17289   -0.0593348   0.0436543  -0.883156  
H  7.42268   -0.970634   1.1567     0.302828   -0.400116    0.120187  
H  7.60086    0.77463    1.2878     0.119972    0.0656627   0.113731  
H  4.74829   -1.6115    -1.45458    0.41187    -0.131968   -0.417252  
H  2.38462   -1.96188   -1.49162   -0.0970587  -0.00392842  0.00721147
H  0.197427  -1.52277   -0.0463795 -0.816637   -0.398056   -0.415841  
H -0.0691175  1.52392   -0.0371596  0.683407    0.202308   -0.0536714 
H -2.46542    2.13413   -1.49133   -0.0158724   0.0707893  -0.100724  
H -4.87497    1.69917   -1.33183   -0.208786    0.25247    -0.273764  
H -4.18482   -1.5366     1.33457    0.249817    0.132459   -0.133826  
H -1.72039   -1.14373    1.14006   -0.337362    0.242784    0.0219573 
H  1.95551    0.988796   1.57567   -0.255198    0.148023    0.198176  
H  4.34398    1.39243    1.54793   -0.00985491 -0.220452    0.138865  
36
Energy=-232.554677898 Properties=species:S:1:pos:R:3:forces:R:3
C  6.49633   0.291893 -2.2771     0.795771   0.0146049  0.178655  
N  5.97137   0.622796 -0.981696   0.789191   0.681544  -0.453455  
C  6.79781   1.28     -0.0104542  0.312922   0.645294  -0.0485242 
C  4.70108   0.297458 -0.656921  -2.0287    -0.571417   0.297171  
C  4.22112  -1.02127  -0.784733   0.262967   0.43386    0.350628  
C  2.93953  -1.37815  -0.467034  -1.05396    0.153583   0.0232614 
C  2.00691  -0.409756 -0.0646899 -0.65435    1.74048   -0.34997   
C  0.554478 -0.558497  0.0583251 -0.235565  -1.02153    0.662619  
C -0.435836  0.328626  0.322361   0.56021    2.17256    0.707864  
C -1.8636    0.279597  0.682827  -0.222815  -2.80779   -0.987917  
C -2.76834   1.05042   1.43942    1.40706    0.20281   -0.410972  
C -4.06837   0.648005  1.66206    0.239612  -0.434048  -0.195385  
C -4.52307  -0.552123  1.13415    0.449013   0.0439144  0.0178637 
N -5.85076  -1.018     1.41638   -0.776192  -0.389929   0.527992  
O -6.69329  -0.890169  0.551509   0.258583  -0.0110648  0.0442758 
O -6.05888  -1.52823   2.50866    0.319219   0.426632  -0.619416  
C -3.68083  -1.33041   0.34518   -0.33684   -0.178519  -0.0601682 
C -2.38643  -0.911947  0.128392  -0.556596  -0.213231  -0.151481  
C  2.47863   0.9083    0.0749643  0.135994  -0.272831  -0.181418  
C  3.7652    1.25466  -0.215305   0.804199   0.120662  -0.14514   
H  6.41059  -0.772135 -2.46972   -0.134434  -0.237666  -0.197711  
H  7.56777   0.519322 -2.22663   -0.161985  -0.0432427 -0.375333  
H  6.04859   0.850211 -3.12064   -0.0235748 -0.0916414  0.450815  
H  6.37583   2.19628   0.451995  -0.070619  -0.434346  -0.392525  
H  7.02038   0.583997  0.790306   0.111042  -0.176478   0.410659  
H  7.74345   1.56227  -0.480531  -0.102978   0.0515377  0.105374  
H  4.89811  -1.79858  -1.0548     0.384242  -0.307763  -0.290977  
H  2.636    -2.40872  -0.583986  -0.0795596 -0.0350042  0.0344488 
H  0.356164 -1.61502   0.0398471 -0.663955  -0.457353   0.0576863 
H -0.182921  1.38197   0.324167   0.651198   0.264161   0.0601504 
H -2.42148   1.98265   1.85744   -0.0120462  0.0915644  0.102035  
H -4.72373   1.23738   2.26339   -0.204066   0.306804   0.215779  
H -4.07558  -2.25942  -0.0622254  0.224115   0.215903  -0.00409002
H -1.74153  -1.48772  -0.533745  -0.307139   0.0360544  0.305931  
H  1.7889    1.67711   0.357972  -0.109015   0.185866   0.0944314 
H  4.0636    2.29691  -0.198844   0.0290503 -0.10398    0.216842  
36
Energy=-232.730046963 Properties=species:S:1:pos:R:3:forces:R:3
C  5.4302    -0.25932    4.03676    0.813299   0.175392   -0.0253277 
N  5.31611   -0.522017   2.62929    0.945031  -0.300104    0.619794  
C  6.44294   -1.04186    1.90964    0.21937   -0.500579    0.104506  
C  4.16157   -0.269132   1.97504   -2.03646    0.373741   -0.825844  
C  3.5439     0.996256   2.02993    0.458262  -0.493749   -0.249195  
C  2.37365    1.27911    1.38089   -1.27072   -0.344603   -0.316229  
C  1.68443    0.27695    0.680808   0.501714  -1.61162    -0.351781  
C  0.35859    0.282471   0.0604797 -0.740488   1.30063    -1.04277   
C  0.0343083 -0.0215934 -1.22007    1.85003    0.603336   -0.260134  
C -1.12643    0.238428  -2.07792   -2.21456   -0.359305    1.31111   
C -1.3744     1.09587   -3.16809    1.06286   -0.366148    0.69064   
C -2.63743    1.2684    -3.69399    0.0154399 -0.401531    0.232811  
C -3.71537    0.586141  -3.14782    0.0966844 -0.0774417   0.188322  
N -5.04764    0.806306  -3.63367   -0.337486   0.159729   -0.678519  
O -5.92373    0.992302  -2.81388    0.153187  -0.184049    0.0434456 
O -5.22707    0.808146  -4.84385    0.296936   0.0614837   0.599181  
C -3.51677   -0.304102  -2.09634   -0.331147   0.0217474   0.00823982
C -2.24809   -0.468652  -1.58553   -0.136123  -0.20326    -0.102371  
C  2.29745   -0.987488   0.612279  -0.0139913  0.471016    0.0569307 
C  3.47912   -1.25742    1.23702    0.863422  -0.0821945   0.542682  
H  4.89088    0.640421   4.31281   -0.250523   0.0168607   0.0459015 
H  6.49349   -0.0579534  4.21316   -0.0968172 -0.0907924   0.352276  
H  5.10727   -1.09069    4.69119    0.0399872  0.141333   -0.356222  
H  6.59247   -2.13947    1.97599   -0.193834   0.269632    0.142031  
H  6.33896   -0.790249   0.860328  -0.0621784  0.0189325  -0.188431  
H  7.35718   -0.569094   2.27779    0.0214747 -0.00102909  0.0183812 
H  4.04336    1.79934    2.52092    0.264195   0.320973    0.384087  
H  1.9546     2.27207    1.46041   -0.0586647  0.0146211  -0.0874426 
H -0.360989   0.737522   0.717022  -0.569936   0.344576   -0.0963288 
H  0.795247  -0.483164  -1.83768    0.633499   0.0844002   0.080855  
H -0.542539   1.63374   -3.59566    0.0296128  0.126332   -0.0136193 
H -2.80142    1.94647   -4.50132   -0.0199379  0.241413   -0.351242  
H -4.38366   -0.830805  -1.70141    0.303418   0.0588516  -0.0171976 
H -2.07805   -1.2051    -0.801588  -0.155513   0.293997   -0.0959501 
H  1.78862   -1.78208    0.105725  -0.17722   -0.213783   -0.18162   
H  3.86641   -2.27003    1.25165    0.0971841  0.131183   -0.180967  
36
Energy=-232.757075304 Properties=species:S:1:pos:R:3:forces:R:3
C -2.67357   -1.08291   -3.92997  -0.291533  -0.76179   -0.417112  
N -1.25403   -1.27852   -4.02751  -1.31869    0.0761761 -0.998853  
C -0.695581  -1.72897   -5.26969   0.130035   0.110416  -0.56637   
C -0.454791  -1.06755   -2.95902   1.24968    0.466024   1.75816   
C -0.693041  -1.70021   -1.7226    0.245908  -0.0743666 -0.780027  
C  0.0970844 -1.50237   -0.623826  0.551299   0.675156   0.436923  
C  1.1557    -0.581833  -0.661229 -1.24331    0.773856  -0.957571  
C  1.87602   -0.180454   0.53674   0.898469   0.657237   1.55992   
C  1.68621    0.820562   1.43081  -1.98409   -0.844749  -0.609003  
C  2.31766    1.1744     2.70425   2.49427   -0.656815  -0.0333642 
C  1.91822    1.1384     4.05492  -0.599669  -0.0713997 -1.09109   
C  2.78884    1.4226     5.08585   0.0369758  0.133774  -0.422537  
C  4.10646    1.75823    4.80843   0.0610647  0.0870899 -0.122402  
N  5.0085     2.12561    5.86238  -0.129376  -0.13479    0.56253   
O  6.02777    2.7101     5.55635  -0.0195022 -0.0654899 -0.0339543 
O  4.69666    1.84307    7.01115   0.042134   0.102948  -0.556031  
C  4.56138    1.76783    3.49293   0.197134   0.251511   0.00666318
C  3.68016    1.47693    2.47489   0.27755   -0.126345   0.0569418 
C  1.40758    0.0481276 -1.89371   0.0200242 -0.0973272  0.974954  
C  0.634755  -0.17384   -2.99505  -0.711962  -0.371465  -0.661299  
H -3.02942   -1.2759    -2.92362   0.015256   0.163799   0.17669   
H -3.12159   -1.84696   -4.57632  -0.334976   0.229922   0.0274245 
H -3.02531   -0.0853239 -4.25376   0.297414  -0.208516   0.0755054 
H -1.39417   -1.74304   -6.13183   0.141005   0.200354   0.792525  
H  0.131429  -1.07875   -5.5313    0.296058   0.0817244 -0.308575  
H -0.301525  -2.74239   -5.15747   0.0405734 -0.174486  -0.0159153 
H -1.46404   -2.43233   -1.6516   -0.529409  -0.261671  -0.0341672 
H -0.138219  -2.02223    0.293928  0.0767616  0.0436831  0.0576195 
H  2.70584   -0.856809   0.636056  0.560416  -0.165436   0.707264  
H  0.831844   1.47084    1.28692  -0.399069  -0.0436144 -0.370003  
H  0.894206   0.882943   4.27911  -0.078154  -0.0292575  0.0640426 
H  2.45202    1.41627    6.09826  -0.130342  -0.0556618  0.403826  
H  5.60416    2.0238     3.31418  -0.276087  -0.112495  -0.0602156 
H  4.04404    1.42762    1.44971  -0.0518622  0.147145   0.289896  
H  2.19313    0.773616  -1.95262   0.296989   0.241253   0.0491817 
H  0.792771   0.40916   -3.89546   0.16901   -0.186393   0.0384189 
36
Energy=-233.217319838 Properties=species:S:1:pos:R:3:forces:R:3
C  4.48437   4.46249     1.26969   -0.240875  -0.110672    -0.485991  
N  4.4835    3.16402     1.8823     0.745557   0.983036     0.793114  
C  5.37649   2.92659     2.97958    0.128836   0.162916     0.405711  
C  3.70523   2.16179     1.41883   -1.30368   -1.43186     -0.940486  
C  3.71482   1.78758     0.060301   0.39865    0.0853915    0.671917  
C  2.93511   0.779832   -0.436924  -0.890581  -0.325432     0.123366  
C  2.01659   0.113254    0.388582   0.0913406  1.58595      0.341929  
C  1.03872  -0.816735   -0.148751  -0.964809  -0.791657    -0.769825  
C -0.146345 -0.624306   -0.778043   2.17164    0.566046     0.117466  
C -0.999646 -1.62716    -1.37969   -1.19206   -1.35228      0.457166  
C -0.648025 -2.65798    -2.27352    0.386772   0.646663     0.420288  
C -1.55194  -3.61621    -2.68134   -0.0586715  0.340953     0.121081  
C -2.85668  -3.58437    -2.20977   -0.0883518  0.104054     0.015243  
N -3.82976  -4.53022    -2.6766     0.193182  -0.466294    -0.281021  
O -4.99987  -4.29426    -2.45448    0.031582  -0.000844602  0.0501417 
O -3.43023  -5.51435    -3.28374   -0.0879535  0.480497     0.271693  
C -3.2432   -2.61074    -1.29312   -0.190905   0.0985263   -0.0646084 
C -2.32686  -1.66357    -0.892153   0.114526   0.269132     0.154573  
C  2.00589   0.47314     1.7486    -0.312847  -0.451253    -0.823364  
C  2.80587   1.45904     2.24613    0.7091     0.78292      0.153188  
H  4.57666   5.23145     2.02916    0.169681   0.0999037    0.18096   
H  3.50544   4.60131     0.795684   0.226494   0.0423469   -0.116545  
H  5.27613   4.60589     0.510551  -0.130957  -0.0667212    0.223617  
H  5.1215    3.44498     3.92708   -0.142488  -0.00907526  -0.406523  
H  5.40482   1.86308     3.18771   -0.0125659 -0.16013      0.0400951 
H  6.38632   3.23999     2.70227    0.0912982  0.0439848   -0.00257881
H  4.41757   2.2406     -0.600295   0.300005   0.439769    -0.267848  
H  2.9934    0.539716   -1.48899   -0.0695249 -0.0799361    0.012013  
H  1.40744  -1.80916     0.0384973 -0.337022  -0.753485    -0.168253  
H -0.469127  0.396069   -0.945839  -0.106261   0.0674829    0.177391  
H  0.363187 -2.68727    -2.64863    0.0599835 -0.0158302   -0.0408913 
H -1.26648  -4.36864    -3.38192    0.116847  -0.334251    -0.256889  
H -4.27126  -2.62412    -0.935673   0.314853   0.0781474    0.0126779 
H -2.60754  -0.934838   -0.1332    -0.0180522 -0.114973    -0.262752  
H  1.30157   0.00115948  2.40287   -0.265907  -0.213247     0.17445   
H  2.6935    1.78166     3.27515    0.163163  -0.199771    -0.030505  
36
Energy=-234.174818512 Properties=species:S:1:pos:R:3:forces:R:3
C  6.64896   1.64261    0.327809  -0.0377749   0.0642589  -0.105667  
N  6.0407    0.398258   0.703135   0.00582436 -0.233112    0.146562  
C  6.86343  -0.630114   1.28869    0.124871   -0.160349   -0.205778  
C  4.71059   0.184825   0.504306  -0.151597    0.0997012  -0.159827  
C  3.8236    1.25677    0.279742  -0.195309   -0.343367    0.0970498 
C  2.48153   1.03396    0.0764876  0.0712931   0.253916   -0.00329009
C  1.93149  -0.256346   0.0639506  0.285408    0.185709    0.027814  
C  0.539402 -0.526231  -0.127013  -0.160983   -0.161093    0.0937306 
C -0.44881   0.379126  -0.26408   -0.0142746  -0.0227506  -0.0828238 
C -1.84699   0.0981235 -0.435677  -0.323961    0.0684709  -0.0245307 
C -2.39003  -1.19944   -0.50407    0.119568    0.229462    0.0501699 
C -3.73601  -1.40303   -0.670279  -0.0996421   0.152054   -0.0276346 
C -4.59175  -0.300674  -0.772747   0.0482375  -0.264677    0.0297031 
N -5.98627  -0.52109   -0.976101   0.0680367  -0.210633   -0.0460676 
O -6.37499  -1.67945   -1.03319   -0.0209526   0.3966      0.0247098 
O -6.69929   0.458123  -1.09665   -0.122725   -0.10459     0.0177438 
C -4.09009   0.994244  -0.693491   0.107563    0.235444   -0.170654  
C -2.7353    1.18732   -0.544063  -0.0166537  -0.269977    0.0808757 
C  2.82542  -1.31652    0.25991    0.296351    0.0326246  -0.00535473
C  4.17337  -1.11041    0.475865  -0.482791   -0.00925247 -0.108105  
H  7.67345   1.48191    0.0130283  0.250993   -0.126582    0.0850882 
H  6.63596   2.37371    1.14066    0.025049    0.0558948   0.0567608 
H  6.12208   2.05238   -0.531694  -0.0342543   0.109092   -0.0206786 
H  6.28455  -1.22002    1.99194   -0.135626   -0.0475096   0.105321  
H  7.27848  -1.31927    0.534707  -0.0335561   0.17323     0.0499331 
H  7.68825  -0.194611   1.84448    0.102463    0.203674   -0.0465666 
H  4.18024   2.26859    0.31541    0.035094    0.133982   -0.0212394 
H  1.84999   1.90233   -0.0737013  0.0216609  -0.173251    0.0162726 
H  0.285138 -1.57845   -0.112682   0.0036468  -0.0186294  -0.0445989 
H -0.209205  1.43061   -0.259559   0.0659579   0.0950428   0.0141717 
H -1.73348  -2.04458   -0.421714   0.068899   -0.170104   -0.00749768
H -4.15489  -2.39759   -0.734796   0.02696     0.0687728   0.0135987 
H -4.7581    1.84192   -0.795079   0.01662    -0.17904     0.0639938 
H -2.33991   2.18909   -0.495239   0.00117522  0.0600557  -0.00150432
H  2.45619  -2.33067    0.214828  -0.0229489  -0.0271494   0.0458656 
H  4.80886  -1.96989    0.575085   0.107378   -0.0959168   0.0624526 
36
Energy=-233.296671924 Properties=species:S:1:pos:R:3:forces:R:3
C  4.91248  -3.28278   3.14098   0.410145   -0.00601858  0.303637  
N  4.65561  -1.89379   2.88709  -0.174049    0.0922121  -0.437907  
C  5.46731  -0.883159  3.51738   0.152799   -0.114581    0.0972976 
C  3.63891  -1.52975   2.05759  -0.352521   -0.0575787  -0.174121  
C  3.0708   -2.44713   1.151    -0.179544    0.64212    -0.0133491 
C  2.04182  -2.07373   0.317997 -0.609441    0.0924979  -0.379659  
C  1.49625  -0.781609  0.336759  0.963707    1.77272     0.561151  
C  0.527977 -0.14142  -0.530493 -1.03965    -1.44529    -0.799449  
C  0.259901  1.12183  -0.914361  1.43729    -0.851958    0.414369  
C -0.751816  1.56966  -1.83579  -1.38841     0.138253   -0.24057   
C -1.00143   1.04243  -3.11757   0.328405   -0.0791993   0.789524  
C -2.04721   1.49034  -3.88338  -0.34722     0.580419   -0.0685377 
C -2.88764   2.49122  -3.38349   0.541289   -0.361319    0.0395166 
N -3.95209   2.97029  -4.20329  -0.471353    0.451401   -0.480459  
O -3.66174   3.4636   -5.28426  -0.104457   -0.445866    0.549866  
O -5.08339   2.87498  -3.76412   0.261984    0.109059   -0.07672   
C -2.67856   3.02248  -2.1151   -0.13999     0.182745   -0.153183  
C -1.61546   2.57799  -1.36189   0.291893   -0.25474    -0.294607  
C  2.04856   0.114425  1.26065   0.732022   -0.241907    0.57708   
C  3.08846  -0.240356  2.09661  -0.338138    0.0355641  -0.183386  
H  5.9371   -3.51693   2.87676   0.356108   -0.230985   -0.222554  
H  4.24144  -3.95045   2.59389   0.221476    0.308393    0.363265  
H  4.81699  -3.47375   4.20807  -0.157673   -0.143338    0.260593  
H  6.25589  -1.35103   4.09782   0.0947441  -0.171685   -0.0154084 
H  5.94312  -0.199252  2.79518  -0.254666   -0.274244    0.0265837 
H  4.87401  -0.291877  4.20823  -0.116966    0.199635    0.194145  
H  3.47164  -3.4392    1.0651   -0.0974095  -0.0743341  -0.19322   
H  1.66037  -2.82169  -0.367948 -0.0651272   0.151744   -0.0686231 
H -0.130832 -0.936705 -0.855338 -0.516515    0.119084   -0.741113  
H  0.897989  1.92446  -0.580158  0.132912    0.151348    0.284768  
H -0.358544  0.272107 -3.4989    0.15531    -0.185674   -0.0247339 
H -2.23485   1.09607  -4.87237   0.0571984   0.00313349  0.057344  
H -3.32218   3.81233  -1.74497   0.00441713 -0.158419   -0.0600652 
H -1.4413    2.99585  -0.383464 -0.0015145   0.0231929   0.0426685 
H  1.63229   1.1078    1.343     0.0628738  -0.0479053   0.00403277
H  3.4347    0.48224   2.811     0.150066    0.091521    0.0618252 
36
Energy=-233.208816931 Properties=species:S:1:pos:R:3:forces:R:3
C  5.70014   0.710539   3.65613    0.142328    0.1058      0.143428 
N  5.06231   1.49252    2.6358     0.640255   -0.0855353  -0.308392 
C  5.64703   2.74939    2.24105    0.132113    0.119292    0.251305 
C  3.91715   1.04997    2.0467    -0.455911   -0.286725   -0.0644873
C  3.52758  -0.301923   2.12947   -0.142527    0.559524   -0.164004 
C  2.36789  -0.741793   1.53469   -0.549158   -0.125073   -0.310337 
C  1.51111   0.122544   0.837236   1.89743     0.980305   -0.440126 
C  0.370374 -0.242952   0.0344238 -1.6529     -1.13816    -0.636113 
C  0.189345 -0.451032  -1.28427    1.74072    -0.30195     1.52103  
C -0.962992 -0.967304  -1.98346   -1.92232     0.389109   -0.212331 
C -1.42987  -2.29528   -2.02516    0.663967    0.694099    0.345826 
C -2.60377  -2.62069   -2.65508   -0.43115     0.262063   -0.313037 
C -3.35766  -1.61447   -3.2692     0.409409   -0.176201    0.175916 
N -4.55599  -1.9729    -3.95496   -0.543748    0.266343   -0.261675 
O -4.85874  -1.32271   -4.9458     0.148547   -0.296392    0.500752 
O -5.21505  -2.88748   -3.49564    0.186474    0.0733394  -0.211514 
C -2.93312  -0.290377  -3.23301   -0.00287103  0.00103965 -0.455345 
C -1.74451   0.0226356 -2.6131     0.0664155  -0.424239    0.0987596
C  1.89252   1.46912    0.784631   0.236906   -0.120368    0.173707 
C  3.05817   1.9257     1.36676   -0.191732   -0.210222    0.132346 
H  6.70736   1.074      3.82314    0.222488   -0.0161272  -0.104836 
H  5.74137  -0.353378   3.40758    0.142777    0.218141    0.0416626
H  5.16538   0.839078   4.59516   -0.17952    -0.185176    0.306768 
H  5.09351   3.56916    2.68745   -0.0756015   0.417211    0.223774 
H  6.69994   2.84613    2.55365   -0.440673   -0.28743    -0.0697588
H  5.59648   2.88236    1.16465    0.0577947  -0.126276   -0.235115 
H  4.16174  -1.01714    2.61788   -0.111598   -0.124869    0.0745416
H  2.13358  -1.79686    1.62077   -0.11311     0.0822618  -0.146738 
H -0.474242 -0.357807   0.701854  -0.606481   -0.351548   -0.181512 
H  1.01896  -0.319915  -1.96073    0.445263    0.16831    -0.01551  
H -0.852918 -3.06608   -1.55071    0.160564   -0.139355    0.126653 
H -2.95935  -3.64069   -2.69902    0.0320817   0.0580464   0.0257074
H -3.51314   0.479006  -3.72974   -0.0240727  -0.153121    0.0925776
H -1.40449   1.04551   -2.59364   -0.00472943  0.0427021   0.0407665
H  1.24285   2.18083    0.296521   0.0150403  -0.0232264  -0.105555 
H  3.26765   2.97777    1.32616    0.107541    0.134413   -0.0391342
36
Energy=-233.541966756 Properties=species:S:1:pos:R:3:forces:R:3
C  4.89295    1.30762     4.27457    0.122508     0.0441716   0.0926298 
N  4.98214    0.510151    3.08484    0.351697    -0.303909    0.0369225 
C  6.25419   -0.0412164   2.69064    0.172548     0.0192686   0.128154  
C  3.87336    0.271604    2.3312    -0.474916     0.0440404  -0.186219  
C  2.57875    0.464431    2.85371    0.33335     -0.269314   -0.424352  
C  1.46288    0.224567    2.08597   -0.623959    -0.311278   -0.449421  
C  1.55051   -0.202496    0.752735   1.7749       0.58979    -0.266882  
C  0.529     -0.478438   -0.230268  -2            0.119568    0.464633  
C  0.102949   0.239262   -1.28782    0.614629    -0.067904    0.863485  
C -1.07252   -0.00229246 -2.07843   -0.32317     -0.45777    -0.750079  
C -2.16396   -0.786828   -1.6583     0.413319     0.194952   -0.00624676
C -3.23906   -1.01353    -2.47898   -0.080267     0.114526   -0.270731  
C -3.25669   -0.453731   -3.76128    0.00572944  -0.0922804   0.303112  
N -4.36422   -0.719448   -4.61999   -0.235435    -0.19008     0.0396988 
O -5.31667   -1.32314    -4.14612    0.303781     0.25396    -0.289192  
O -4.28469   -0.343095   -5.7749    -0.147751    -0.0472746   0.105419  
C -2.20206    0.339021   -4.20179    0.167058    -0.0333952  -0.175666  
C -1.11996    0.545774   -3.37634   -0.178362    -0.00168225  0.363007  
C  2.84134   -0.364072    0.233939   0.364724     0.339903    0.347108  
C  3.97188   -0.138056    0.993461  -0.341609    -0.0352026   0.011639  
H  5.84429    1.3053      4.79365    0.0957992   -0.160859    0.134217  
H  4.11336    0.95814     4.95685    0.179228    -0.00962015  0.0202601 
H  4.69274    2.3416      4.00059   -0.247823     0.279909    0.0342568 
H  7.05432    0.456668    3.22874    0.0580634    0.0641491   0.120495  
H  6.3369    -1.1222      2.89146   -0.182675     0.178253   -0.0264366 
H  6.43324    0.124548    1.63264    0.123366     0.00813405 -0.0861102 
H  2.44848    0.754012    3.8791    -0.107255     0.12686     0.0200644 
H  0.495913   0.375841    2.55241   -0.0300649   -0.0301403  -0.188671  
H -0.0493869 -1.33768     0.0846848 -0.382552    -0.227297   -0.237029  
H  0.660354   1.10886    -1.59792    0.241706     0.113732    0.0439645 
H -2.15143   -1.21289    -0.673208   0.000771512 -0.075488    0.190908  
H -4.07331   -1.62475    -2.16404    0.0500445    0.051547   -0.0153183 
H -2.21506    0.750948   -5.20442   -0.101556    -0.0563034   0.144104  
H -0.294057   1.14865    -3.71793    0.0393632    0.023541   -0.0353784 
H  2.96001   -0.648948   -0.801253  -0.0125424   -0.047328    0.00379691
H  4.93005   -0.238676    0.519988   0.057356    -0.149179   -0.0601428 
36
Energy=-233.075059012 Properties=species:S:1:pos:R:3:forces:R:3
C -0.792745   4.47082  -3.25884   0.312745    0.495145  -0.109742   
N  0.376556   3.64013  -3.20534   0.301847   -0.165815  -0.289399   
C  1.47625    3.89636  -4.10116  -0.10518     0.271209  -0.208545   
C  0.438643   2.60215  -2.32612  -0.122199   -0.407514   0.348258   
C -0.416769   2.53898  -1.20786   0.368094   -0.213729  -0.351061   
C -0.350952   1.48599  -0.325244  0.0273847  -0.570255   0.341895   
C  0.546945   0.422027 -0.496562  1.31344     1.44612   -0.616201   
C  0.849971  -0.649855  0.422768 -0.483287   -1.40484    1.26129    
C  1.92155   -0.980606  1.16933  -0.264697    1.06949   -1.98597    
C  2.15846   -2.13121   2.00828  -0.843502   -1.12992    1.3069     
C  2.42029   -3.4506    1.59126  -0.168783    0.999258  -0.180711   
C  2.50961   -4.48052   2.49238   0.15629    -0.108951   0.733107   
C  2.33936   -4.21883   3.85639  -0.0569423   0.292967  -0.641112   
N  2.3978    -5.30615   4.77781  -0.137429   -0.472711   0.839804   
O  1.40329   -5.53465   5.45227   0.578596    0.221263  -0.387347   
O  3.44443   -5.92335   4.8514   -0.354177    0.0721114 -0.160779   
C  2.09509   -2.92451   4.30342  -0.196799   -0.275062   0.203299   
C  1.99008   -1.90103   3.3888    0.306204   -0.157946  -0.474904   
C  1.37316    0.479865 -1.62595  -0.0643144   0.383849  -0.149899   
C  1.32773    1.53421  -2.5161   -0.339735   -0.340235   0.362261   
H -0.910014   4.99791  -2.3192   -0.21359     0.23493    0.294063   
H -1.71145    3.91906  -3.4755    0.131564   -0.140382   0.00117384 
H -0.642088   5.23085  -4.02298  -0.0768894  -0.0465253 -0.125077   
H  1.09742    4.11697  -5.09388  -0.104945    0.109945  -0.258564   
H  2.10079    4.74775  -3.78367  -0.191793   -0.133439   0.112361   
H  2.11232    3.02115  -4.19235   0.0245913   0.249353  -0.000827823
H -1.09862    3.34262  -1.00418  -0.14804     0.0111873  0.00182667 
H -1.0248     1.50545   0.523889  0.149376   -0.126475   0.038847   
H -0.0244997 -1.28734   0.453407 -0.0927463  -0.566902   0.520154   
H  2.80536   -0.363782  1.13117   0.114386    0.517083  -0.104362   
H  2.55442   -3.65      0.54515  -0.0393587  -0.0148624 -0.247747   
H  2.69898   -5.49641   2.17479   0.00866335  0.0803843 -0.032961   
H  1.94365   -2.73505   5.35996   0.0600177  -0.0715123 -0.121457   
H  1.78785   -0.898237  3.72905  -0.0275294   0.0357334  0.0052945  
H  2.05032   -0.338025 -1.82437   0.0695759   0.0160153  0.0761518  
H  1.95818    1.49339  -3.38401   0.109158   -0.158968  -2.29248e-05
36
Energy=-233.203811376 Properties=species:S:1:pos:R:3:forces:R:3
C  5.85399   -2.55809    2.23503   -0.0061116    0.0608328   0.00805323
N  5.37772   -2.375      0.893804  -0.00282705  -0.209441   -0.353023  
C  6.21706   -2.76168   -0.212286   0.0546641   -0.103353   -0.0687212 
C  4.14747   -1.84068    0.658724  -0.490072     0.276867    0.124977  
C  3.16685   -1.79032    1.6697     0.151608    -0.0632123  -0.599617  
C  1.92707   -1.24636    1.42644   -0.74499      0.335605   -0.257793  
C  1.58064   -0.702808   0.180599   2.03038      0.158492   -0.444111  
C  0.368893  -0.0540114 -0.257035  -2.19806      0.908029    0.879897  
C  0.0361266  1.25146   -0.261607   1.39872     -0.947643    1.18691   
C -1.23737    1.91606   -0.425359  -1.61205     -0.301098   -1.43461   
C -2.18734    2.24064    0.562285   0.996463    -0.315723   -0.246279  
C -3.41173    2.76273    0.232083  -0.315113     0.116936   -0.512465  
C -3.72714    2.98079   -1.11363    0.295981    -0.166907    0.4156    
N -5.0153     3.49523   -1.44628   -0.627137    -0.00155846 -0.122247  
O -5.97931    3.05675   -0.834282   0.544323     0.313046   -0.185191  
O -5.07469    4.32668   -2.33338   -0.0182078   -0.222127    0.13372   
C -2.80581    2.68585   -2.11308   -0.214234     0.1489     -0.155445  
C -1.58641    2.14589   -1.77166   -0.0952524    0.16248     0.444449  
C  2.57128   -0.73203   -0.808985   0.371396    -0.163054    0.30778   
C  3.817     -1.28358   -0.585261  -0.201148     0.0346924   0.140269  
H  6.93497   -2.48639    2.26397    0.242381    -0.101028   -0.118835  
H  5.54873   -3.51929    2.65732    0.00542144  -0.0941038   0.059479  
H  5.47389   -1.7539     2.86197   -0.0749271    0.0132499   0.102414  
H  6.85307   -3.59243    0.0757993  0.0204998   -0.216578    0.135114  
H  5.6429    -3.07138   -1.10117    0.045631     0.107743    0.492984  
H  6.87307   -1.94459   -0.496755   0.223666     0.300357   -0.219339  
H  3.36128   -2.22455    2.63193    0.000809627 -0.0113095   0.130681  
H  1.21193   -1.2533     2.2413    -0.0795582    0.103184   -0.14613   
H -0.401101  -0.789722  -0.451637  -0.485101     0.0785262  -0.124634  
H  0.790866   1.99196   -0.0492494  0.567605    -0.0089171   0.224777  
H -1.94331    2.07653    1.59457    0.0842772   -0.0822521   0.223546  
H -4.14776    3.00224    0.986839   0.0674961   -0.0337714  -0.0253387 
H -3.06719    2.83847   -3.154     -0.0269349    0.0619767   0.155447  
H -0.87384    1.90332   -2.54345   -0.000510834 -0.0588798  -0.024735  
H  2.36655   -0.28569   -1.77113   -0.0290455   -0.0258611  -0.0209836 
H  4.54354   -1.23332   -1.37393    0.119955    -0.0541027  -0.106607  
36
Energy=-233.600270389 Properties=species:S:1:pos:R:3:forces:R:3
C  3.86406    3.81648   -3.28379   0.395752    0.181764   -0.10096    
N  4.1916     2.43861   -3.05097  -0.268449   -0.126435   -0.298154   
C  5.35361    1.86841   -3.68498   0.00763239  0.177235   -0.418259   
C  3.39633    1.67524   -2.25153  -0.186662   -0.126482    0.0488423  
C  2.49207    2.26307   -1.34433   0.0942123  -0.387563    0.0466819  
C  1.68931    1.4861    -0.541824 -0.0393869   0.223942    0.026963   
C  1.71306    0.0845517 -0.593748  0.168933    0.395996   -0.0931135  
C  0.903845  -0.757568   0.232836 -0.334467   -0.485557    0.678657   
C  0.0304996 -0.361856   1.17925  -1.15798     1.78013     0.400781   
C -0.889864  -1.04735    2.06997   1.04829    -2.03524    -0.447585   
C -2.09005   -0.65158    2.69139   0.76632     0.402746   -0.586553   
C -2.80103   -1.51338    3.48672   0.21875    -0.369351    0.235599   
C -2.32827   -2.81518    3.68617  -0.0402931   0.330412   -0.000797559
N -3.05148   -3.69225    4.54784  -0.213091   -0.429873   -0.147749   
O -3.09408   -4.8751     4.23928   0.14004     0.39231     0.232223   
O -3.59964   -3.20747    5.52061   0.0149914  -0.0556291  -0.14727    
C -1.15459   -3.24318    3.07458   0.170791   -0.212725    0.0487749  
C -0.439628  -2.36455    2.29234  -0.664118   -0.40459     0.394947   
C  2.5945    -0.489719  -1.51829   0.0945391   0.147636   -0.199627   
C  3.41481    0.274707  -2.32378  -0.408779   -0.216991    0.424007   
H  4.3625     4.43738   -2.54858   0.0586509   0.436445    0.339471   
H  2.7901     4.01907   -3.25271   0.167646   -0.237588   -0.065302   
H  4.2568     4.1114    -4.25489  -0.110408    0.00858501 -0.165269   
H  5.12452    0.873461  -4.05276   0.0515609  -0.0353444  -0.259428   
H  5.70673    2.46884   -4.53967  -0.297503   -0.0792719   0.401328   
H  6.172      1.76431   -2.97908   0.250948    0.0846956   0.222409   
H  2.45625    3.33015   -1.23342  -0.0324344   0.134065   -0.000767339
H  1.02762    1.99964    0.146577  0.0660363  -0.157445   -0.0605104  
H  1.06998   -1.81723    0.086048 -0.10249    -0.0660887  -0.171332   
H -0.127842   0.691519   1.34773   0.26954     0.607047   -0.446205   
H -2.45402    0.346      2.53499  -0.0932804   0.260049   -0.076224   
H -3.71662   -1.20938    3.97461   0.0669246   0.0101013  -0.0550551  
H -0.785242  -4.24678    3.25202  -0.1613      0.0763717   0.00725776 
H  0.477547  -2.68736    1.82667  -0.0540598  -0.0487066   0.156374   
H  2.61667   -1.56432   -1.62603   0.0308732  -0.0415789   0.0309931  
H  4.03449   -0.22919   -3.04105   0.0822714  -0.133078    0.0448514  
36
Energy=-232.830751371 Properties=species:S:1:pos:R:3:forces:R:3
C  6.99119   0.572778  -0.497874  -0.0643251  0.300111   -0.240923  
N  6.02892   0.62923    0.56532    0.310286   0.198831    0.517962  
C  6.48434   1.0084     1.87916    0.348772  -0.30776     0.143769  
C  4.72043   0.319403   0.350562  -0.342245  -0.211961   -0.271537  
C  4.17689   0.302574  -0.949638  -0.136524  -0.126848    0.6084    
C  2.85497  -0.0143169 -1.15989   -0.574809  -0.088312   -0.00203037
C  1.99053  -0.351072  -0.107779   1.28461    1.45416     0.665922  
C  0.564715 -0.534628  -0.198034  -1.90784   -0.645674   -0.678685  
C -0.476896  0.31685   -0.126952   0.805129   1.9209     -0.0175939 
C -1.91461   0.197571  -0.301416  -0.206556  -2.51524    -0.00811488
C -2.9374    1.14534   -0.498584   1.33587   -0.11018     0.185502  
C -4.24665   0.764085  -0.644281  -0.351998  -0.639862    0.102428  
C -4.57737  -0.594778  -0.598457   0.612051   0.538372    0.103949  
N -5.94723  -0.974073  -0.718032  -1.02728   -0.433796    0.143482  
O -6.66671  -0.829213   0.260494   0.510748   0.046417   -0.635508  
O -6.30826  -1.43894   -1.78355    0.128044   0.137883    0.359877  
C -3.58955  -1.5578    -0.42086   -0.299164  -0.200629    0.0859833 
C -2.28082  -1.16302   -0.258226  -0.773607   0.18818    -0.217839  
C  2.54701  -0.358986   1.17743    0.193285  -0.00110922 -0.154975  
C  3.86876  -0.0332929  1.4076    -0.338078  -0.243878   -0.423666  
H  7.34648  -0.440861  -0.642112   0.270161  -0.398004    0.0498203 
H  7.84767   1.22966   -0.323661  -0.234474  -0.0351896   0.118104  
H  6.4993    0.862759  -1.42427    0.377926   0.220146   -0.0544311 
H  5.75143   0.719543   2.62553    0.232156   0.0526758   0.0496537 
H  7.44193   0.532308   2.14758   -0.258048   0.0598308  -0.248278  
H  6.60501   2.08484    1.954      0.14766    0.352437   -0.0738916 
H  4.78028   0.587966  -1.7903    -0.117156  -0.0936854  -0.17349   
H  2.49448   0.0073036 -2.18217   -0.158713  -0.00264868  0.136915  
H  0.368866 -1.58639   -0.363762  -0.359643  -0.282553   -0.194033  
H -0.294627  1.36361    0.0577848  0.853218   0.427834    0.0259882 
H -2.6825    2.18728   -0.537299   0.0842853  0.270273   -0.0125506 
H -5.03583   1.48961   -0.784222   0.121347   0.0166383   0.0107646 
H -3.85811  -2.60658   -0.365598  -0.0319135  0.125891   -0.0707324 
H -1.51318  -1.90475   -0.107171  -0.210084  -0.0123884   0.0298461 
H  1.932    -0.654702   2.01479   -0.0684758  0.0886466   0.0195559 
H  4.24109  -0.102202   2.4121    -0.154611  -0.0495081   0.120356  
36
Energy=-233.421753093 Properties=species:S:1:pos:R:3:forces:R:3
C  6.85326   0.415397  -0.877214   0.216678   0.543451  -0.107936  
N  6.01608   0.932665   0.167674  -0.413086   0.139124   0.171192  
C  6.59268   1.77579    1.18459    0.0689201 -0.0181871  0.0970264 
C  4.6948    0.607978   0.222983  -0.272265  -0.31554   -0.135188  
C  4.01675   0.108243  -0.906952  -0.339191   0.132747   0.482236  
C  2.68265  -0.220763  -0.843423  -0.113313   0.149579  -0.202969  
C  1.93733  -0.095591   0.338278   0.674424   0.505648  -0.500675  
C  0.528184 -0.34164    0.418933  -1.18696   -0.524747   0.126994  
C -0.427796 -0.0828759 -0.494394   0.158367   1.01967   -1.79429   
C -1.86476  -0.285786  -0.566996  -0.0301357 -1.1961     2.06736   
C -2.87317   0.318885  -1.34206    1.09804   -0.0425219  0.0787273 
C -4.19403  -0.0130028 -1.18103   -0.195312  -0.451201   0.208011  
C -4.55149  -0.973783  -0.228612   0.207168   0.201695  -0.207846  
N -5.92957  -1.29133   -0.0423067 -0.45451   -0.0420897 -0.229193  
O -6.6252   -1.39372   -1.04319    0.255665   0.139241   0.417483  
O -6.33054  -1.42371    1.09939    0.102895  -0.13342   -0.186495  
C -3.57895  -1.60161    0.542582  -0.0678269  0.0398397  0.384467  
C -2.25781  -1.24832    0.384964  -0.81937   -0.0995651 -0.150307  
C  2.62686   0.37511    1.46277    0.160464  -0.219667  -0.00171277
C  3.96283   0.719935   1.4141    -0.458536  -0.247312  -0.128676  
H  6.24515   0.0206309 -1.68273    0.22676   -0.151078   0.0841699 
H  7.54401  -0.361272  -0.53802   -0.0284983  0.0308482  0.177562  
H  7.42198   1.24318   -1.29626    0.341952   0.0730146 -0.085539  
H  7.25599   2.50588    0.732202   0.122818   0.177807  -0.235983  
H  5.83555   2.32619    1.76726    0.263972  -0.286388  -0.479036  
H  7.19192   1.18713    1.87255    0.168336  -0.172906   0.322577  
H  4.52533   0.0261939 -1.84869   -0.168588  -0.100861  -0.142629  
H  2.21574  -0.583797  -1.75209   -0.113892   0.0143295  0.171932  
H  0.242904 -0.797827   1.35837   -0.151186   0.179036   0.233112  
H -0.157834  0.389633  -1.42548    0.831474   0.346466  -0.215812  
H -2.59788   1.05313   -2.075      0.0880611  0.231061  -0.151406  
H -4.97185   0.4575    -1.76617    0.0868142 -0.0225794  0.0106143 
H -3.86753  -2.32927    1.29248   -0.0672312  0.0554903 -0.150566  
H -1.5015   -1.72253    0.989426  -0.155478  -0.0683041 -0.0512928 
H  2.10646   0.446755   2.40665   -0.0553198  0.0671567  0.0122823 
H  4.44002   1.03211    2.32361    0.0178886  0.0462632  0.111803  
36
Energy=-233.550711787 Properties=species:S:1:pos:R:3:forces:R:3
C  0.159521    2.9176    -4.77533   0.0898128  0.216204    -0.404804  
N  1.33982     2.193     -4.39925   0.0884756 -0.0961305    0.234812  
C  2.47285     2.17382   -5.28989  -0.245486  -0.0858525   -0.469327  
C  1.38106     1.52311   -3.21442  -0.110244  -0.210085     0.24182   
C  0.466964    1.80913   -2.18056   0.469206  -0.340537     0.187086  
C  0.512137    1.1265    -0.987212 -0.0748167  0.0805317    0.0303555 
C  1.44655     0.109281  -0.742834 -0.273705   0.335581    -0.611056  
C  1.53426    -0.612558   0.48943  -0.0261646 -0.16248      1.16948   
C  0.786794   -0.420405   1.59369   0.457463   1.05395     -0.827935  
C  0.886888   -1.01094    2.90723   0.204065  -1.63673      0.747436  
C  1.85314    -0.737108   3.89446  -0.373912   0.154097    -0.77146   
C  1.90768    -1.45721    5.06031  -0.316254  -0.29006      0.245453  
C  0.984256   -2.48568    5.27832   0.246902   0.255115    -0.182082  
N  1.07719    -3.25425    6.47641  -0.363509  -0.271603     0.207994  
O  0.434663   -4.29352    6.53318   0.328469   0.408766     0.0514535 
O  1.76947    -2.81499    7.37618  -0.062344  -0.211242    -0.0953387 
C  0.00710429 -2.77186    4.33067  -0.02669   -0.235872    -0.0059116 
C -0.0276629  -2.05437    3.15633   0.166068   0.389423     0.226534  
C  2.33227    -0.186853  -1.78653  -0.134922   0.0774196   -0.140974  
C  2.30783     0.49538   -2.98655  -0.19923   -0.189133     0.623035  
H  0.440037    3.85196   -5.24733   0.0781494  0.372829    -0.0159914 
H -0.498465    3.12925   -3.92818   0.257483  -0.0474985   -0.455021  
H -0.389137    2.34662   -5.5218   -0.301291  -0.173346    -0.13389   
H  3.1016      1.31604   -5.07417  -0.0312964  0.0904198   -0.216653  
H  2.17559     2.11364   -6.34994  -0.116587   0.0397844    0.374289  
H  3.08802     3.0586    -5.15713   0.0857675  0.375424    -0.00554951
H -0.246581    2.60277   -2.29565  -0.106279  -0.0163281    0.206481  
H -0.208042    1.40587   -0.226445  0.12401   -0.096511    -0.0399164 
H  2.32365    -1.35297    0.515674  0.0133725 -0.0881701    0.113144  
H  0.0108649   0.32854    1.58525  -0.260537   0.178529    -0.264259  
H  2.55884     0.0543623  3.72816   0.173295   0.152964    -0.109648  
H  2.65529    -1.25739    5.81524  -0.0453437 -0.00286985  -0.0559414 
H -0.690557   -3.58425    4.49919   0.109143   0.11638      0.0813008 
H -0.774848   -2.28097    2.41295  -0.0087863 -0.0181536   -0.0483934 
H  3.04122    -0.992265  -1.66181   0.0529263  0.000434827  0.0315511 
H  2.9863      0.187596  -3.75942   0.132791  -0.125252     0.0819209 
36
Energy=-233.381610606 Properties=species:S:1:pos:R:3:forces:R:3
C -1.62056   -0.329948 -5.01626  -0.0961348 -0.47493     1.18477  
N -0.402086   0.321262 -4.64471  -0.0613082 -0.0285165  -0.206829 
C  0.1658     1.26482  -5.5372    0.953183   1.26424    -0.297125 
C -0.0186207  0.330081 -3.34821   0.551095   0.377516    1.54537  
C -0.143055  -0.779029 -2.50384  -0.421257  -0.466539    0.316118 
C  0.244891  -0.762635 -1.16245   0.512804  -1.04126    -0.452481 
C  0.952221   0.32279  -0.635634  0.253894   0.0021297  -0.125419 
C  1.63458    0.407329  0.637178 -0.638642   0.513439   -1.22521  
C  1.83708   -0.606449  1.45945  -0.659284  -1.33391     1.21737  
C  2.31477   -0.517334  2.81091   0.544094   0.463518    0.624177 
C  2.63814    0.710231  3.48803   0.18002   -1.69125     0.560179 
C  3.08395    0.689848  4.80428  -0.723049  -0.377708   -0.551105 
C  3.06367   -0.524472  5.49965   0.545315  -0.427217   -0.802259 
N  3.56521   -0.537325  6.81222   0.656304   0.885109    1.67612  
O  4.10338    0.485762  7.28116  -0.723416  -0.998467   -0.996803 
O  3.45282   -1.54938   7.48318  -0.105312  -0.218514   -0.276988 
C  2.77967   -1.7408    4.84346   0.227566   0.430157   -0.816323 
C  2.45345   -1.74951   3.48626   0.227553   1.85913     1.79765  
C  1.04607    1.43236  -1.48267   0.314954   1.29321     0.998058 
C  0.549714   1.47954  -2.72711  -1.02131   -0.658285   -1.74709  
H -2.22518    0.318626 -5.59786  -0.600201   0.720662   -0.595797 
H -2.14482   -0.561527 -4.07873  -0.171602   0.0197978  -0.271882 
H -1.51691   -1.25702  -5.5494    0.423863  -0.512768   -0.41714  
H -0.550308   1.99267  -5.98421   0.240502  -0.534707    0.282624 
H  0.951913   1.84239  -5.00435  -0.583463  -0.188042   -0.349154 
H  0.746209   0.790232 -6.32742  -0.363289  -0.351665   -0.417563 
H -0.588933  -1.68835  -2.91844   0.145526   0.286922    0.300159 
H  0.153364  -1.72005  -0.605528 -0.0465877  0.932791   -0.308678 
H  2.02539    1.38163   0.874336  0.0673398  0.161764    0.0218961
H  1.41939   -1.60975   1.265     0.361081   0.621348   -0.340184 
H  2.55784    1.64116   2.99824  -0.0376563  0.603652   -0.52473  
H  3.38606    1.56643   5.36549  -0.114043  -0.00907389 -0.293262 
H  2.93827   -2.69057   5.31494  -0.117035  -0.0372338   0.492845 
H  2.26008   -2.66187   3.00487  -0.139076  -0.809839   -0.514465 
H  1.45124    2.38944  -1.13554   0.0731035 -0.494123    0.278694 
H  0.479883   2.3965   -3.28869   0.344466   0.218668    0.234468 
36
Energy=-231.654244196 Properties=species:S:1:pos:R:3:forces:R:3
C  6.43247   2.53659    -0.171928   1.14922    0.00360801 -1.33362  
N  5.51991   1.95161    -1.1075    -0.899428  -0.306905    0.332755 
C  5.79555   1.80208    -2.49231    2.09153    0.125178   -0.732744 
C  4.504     1.21574    -0.603071  -1.65935   -1.41561     0.484504 
C  3.7841    1.58324     0.539412   0.418097  -0.030037    0.727793 
C  2.74204   0.81513     1.06307   -0.669069   1.00043    -0.126342 
C  2.2408   -0.284842    0.359645  -2.07181    2.37362    -1.80081  
C  0.726775 -0.658785    0.291058   2.77361   -1.58926     1.68503  
C -0.490196 -0.285856   -0.0621975  0.422044   1.76001    -0.722181 
C -1.75216  -0.898762    0.26359   -0.590973  -1.43286     0.693567 
C -1.95508  -2.31346     0.42923   -0.959338   1.5935      0.235418 
C -3.18289  -2.80102     0.861028   0.237651   0.704411    0.212827 
C -4.15826  -1.88708     1.27561    0.49833    0.765305   -1.13757  
N -5.40964  -2.3932      1.66608   -2.22857   -1.44062     0.076104 
O -5.98047  -3.24395     0.95431    1.37093    1.1454      0.644595 
O -5.91666  -2.00332     2.70434    0.389616   0.352499   -0.201994 
C -3.98807  -0.498647    1.09118    0.519243  -0.478531   -0.519751 
C -2.8067   -0.00105454  0.53869   -0.385819  -2.32078     0.585161 
C  2.98585  -0.654483   -0.765375  -0.726975  -1.82223    -0.105429 
C  4.07697  -0.006574   -1.19772    1.74581    1.43066     0.325833 
H  6.22818   3.57149    -0.0636982 -0.0571863  1.25616     0.192233 
H  7.4196    2.41456    -0.638976   0.182851   0.279909    0.270266 
H  6.49975   2.10526     0.809844  -0.474806  -0.609172    0.230092 
H  5.354     2.54919    -3.19178    0.0233733 -0.315372    0.751454 
H  6.90155   1.85509    -2.58954   -0.284608   0.358683   -0.292118 
H  5.59562   0.795671   -2.85799   -0.358033   0.261081   -0.105004 
H  4.07622   2.50497     1.0519    -0.148996  -0.423466   -0.0331814
H  2.20435   1.23637     1.93979    0.355085  -0.521165   -0.682028 
H  0.88132  -1.60526     0.779483  -1.20418   -1.02777     0.276015 
H -0.688746  0.693551   -0.53149    0.583994  -0.273389    0.159179 
H -1.18692  -3.00383     0.214059   0.706241  -0.352168   -0.291071 
H -3.42437  -3.85205     0.968889   0.30018    0.108651   -0.126914 
H -4.79285   0.195531    1.23242   -0.284858  -0.0502282   0.393161 
H -2.69783   1.03233     0.391093   0.151233   0.948231   -0.193915 
H  2.77754  -1.5786     -1.31608   -0.484515   0.268749    0.282883 
H  4.72885  -0.410566   -1.95462   -0.430526  -0.326518   -0.154205 
36
Energy=-232.241833052 Properties=species:S:1:pos:R:3:forces:R:3
C  2.17406  -1.12278     -5.56832  -0.227616    1.04578    -0.165155  
N  3.04663  -0.670552    -4.52812   0.336995   -0.982627    0.884422  
C  4.30335  -0.0720436   -4.806     0.407301    1.3202     -1.59943   
C  2.54386  -0.525925    -3.28139  -0.611544    0.359563    1.81264   
C  1.63742  -1.42649     -2.7105   -0.433624   -0.177324    0.0329634 
C  1.11265  -1.26799     -1.42614   0.10188    -0.873085    0.733018  
C  1.61064  -0.283672    -0.56642   0.743032    1.76965     0.167337  
C  1.39544   0.216889     0.819355 -0.464492   -2.56608    -0.57706   
C  0.273825 -0.110775     1.4354   -1.66567    -0.861639    0.183061  
C -0.149308  0.0690952    2.80647   0.632226    0.958387    1.6697    
C  0.558086 -0.387376     3.97318  -1.45439     1.12153    -0.746416  
C  0.143997  0.000373515  5.24198  -0.239228    0.664707   -0.469127  
C -0.869913  0.958713     5.35197  -0.310805   -0.687824   -1.51273   
N -1.30432   1.293        6.64589  -0.355919    2.05312     2.6547    
O -0.805651  2.27478      7.23214  -0.349746   -1.43929    -1.31792   
O -2.18449   0.631367     7.16993   0.358578   -0.124612   -0.621858  
C -1.59433   1.39309      4.22181   0.260914   -0.94623    -0.00480018
C -1.27171   0.9134       2.95127   1.19273    -0.475699    2.16908   
C  2.49604   0.623337    -1.15871   0.33535     1.08854     0.319548  
C  2.898     0.565163    -2.43632   0.228199   -0.742424   -2.19061   
H  2.74145  -1.34249     -6.43681   0.556356   -0.210835   -0.844861  
H  1.50197  -0.280788    -5.7846   -0.222198   -0.0623684  -0.368297  
H  1.5489   -1.97018     -5.35491   0.0419313  -0.398487    0.460632  
H  5.10851  -0.743055    -5.18528  -0.718828    0.0875828   0.315132  
H  4.11203   0.702982    -5.57945   0.405774   -0.239622   -0.237177  
H  4.68752   0.533093    -3.98577   0.0828682  -0.689789    0.154638  
H  1.31322  -2.27757     -3.31723  -0.00932152  0.312382    0.431771  
H  0.446919 -2.07752     -1.05646   0.354453    0.829595   -0.19822   
H  2.23202   0.591403     1.38337   0.088282    0.173979   -0.240107  
H -0.615166 -0.463142     0.883648  0.733434   -0.00707768 -0.301416  
H  1.38926  -1.03175      3.89008   0.586551   -0.536355   -0.301266  
H  0.598443 -0.334901     6.16702   0.14567    -0.129595   -0.328777  
H -2.48605   1.98163      4.31103  -0.00239364  0.382853    0.305808  
H -1.82805   1.23105      2.11995  -0.454812    0.250016   -0.82382   
H  2.84392   1.51771     -0.629807 -0.247165   -0.460535    0.174471  
H  3.43543   1.36898     -2.91183   0.175228    0.193612    0.380133  
36
Energy=-229.361315765 Properties=species:S:1:pos:R:3:forces:R:3
C  2.98078  -3.28651    4.64595  -1.28016   -1.00849    0.305907 
N  2.1339   -2.20608    4.23996   0.264902   0.419471   0.479566 
C  1.81263  -1.17846    5.16257  -0.886475   0.970737   0.66197  
C  2.02053  -1.93196    2.92086  -0.0115976  0.83906   -1.93764  
C  1.87904  -2.92124    1.94113   0.398367  -0.289128  -0.0570591
C  1.77244  -2.63436    0.578618 -1.53736   -0.201321  -1.10059  
C  1.62008  -1.31684    0.134837 -1.09504    4.52476    0.298954 
C  0.837994 -0.0505609 -0.79462   1.45275   -5.63731   -2.19331  
C  1.16457   1.12114   -1.30974  -0.133635   2.33683    2.65461  
C  0.581281  1.91186   -2.39133  -1.12708   -0.782272  -1.60595  
C -0.205562  3.11401   -2.46677   0.995124  -1.57986   -0.597631 
C -0.652469  3.58489   -3.69568   1.07951   -0.227622  -0.0500232
C -0.195175  2.95737   -4.86      0.0270258 -1.09539    0.822926 
N -0.702934  3.41587   -6.08742  -0.209956   1.78458   -2.19248  
O -0.615025  4.62433   -6.3843   -0.02976   -1.55688    1.07666  
O -1.20572   2.61642   -6.85888   0.254134  -0.212614   0.456591 
C  0.550327  1.7608    -4.8039   -0.605274   0.0466605  0.590914 
C  0.899035  1.20525   -3.57173  -1.16455    2.43925   -1.05308  
C  1.78918  -0.339218   1.12128   1.06786    1.01904    0.688677 
C  2.03549  -0.60091    2.41282   0.538225  -1.26109    2.46298  
H  3.75627  -3.47039    3.94647   0.746676  -0.116198  -0.763309 
H  2.31537  -4.16034    4.67904   0.355832  -0.43616    0.124118 
H  3.42436  -3.19888    5.62063   0.0215954  0.513221   0.435017 
H  2.52837  -0.326465   5.22751  -0.190383  -0.513595   0.0373081
H  0.810842 -0.76495    4.91573   0.536105   0.0378006 -0.245109 
H  1.63774  -1.58605    6.15747   0.478113  -0.202315   0.110901 
H  1.87761  -3.96581    2.26736   0.127277   0.356248  -0.352737 
H  1.60485  -3.49779   -0.10078   0.278527   0.72147    0.369379 
H  0.294411 -0.767633  -1.38502  -1.18296    0.545192  -0.629989 
H  1.68945   1.89331   -0.720549  0.604904  -0.708458   0.190488 
H -0.46891   3.64936   -1.5967   -0.234539   0.208541   0.83513  
H -1.28267   4.45654   -3.82866   0.124493  -0.103525   0.33988  
H  0.749023  1.17432   -5.67916   0.11364    0.245055  -0.444282 
H  1.4397    0.30618   -3.54222   0.445952  -0.800819   0.0945318
H  1.83313   0.727306   0.873778  0.10026   -0.590438   0.224082 
H  2.33466   0.162546   3.11189  -0.322495   0.315571  -0.0373807
36
Energy=-232.043412614 Properties=species:S:1:pos:R:3:forces:R:3
C  4.95013  -0.389558  4.40178    1.75535    0.545258  -0.665322 
N  4.77159  -1.04404   3.14083   -0.508499  -0.0751115 -0.555149 
C  5.53009  -2.17722   2.74436    1.68314   -0.84217    1.22506  
C  3.60761  -0.847726  2.48157   -1.97963   -0.04344   -1.01487  
C  2.99114   0.403648  2.36931   -0.330246   0.388654   0.608255 
C  1.78359   0.600378  1.6961     0.817316   0.830583  -0.574425 
C  1.21244  -0.425981  0.936909   1.79743    1.17154   -2.0025   
C  0.405247 -0.165716 -0.321673  -0.825285  -1.1549     2.89798  
C  0.421369  0.540953 -1.43758    0.954899   1.62428    1.14537  
C -0.72924   0.896028 -2.2255    -1.30433   -0.482377  -1.05759  
C -2.07366   1.09258  -1.75234    1.11838   -0.207867  -1.4948   
C -3.09925   1.37299  -2.64745    0.757519   0.337558  -0.262211 
C -2.77256   1.61107  -3.98727    1.05202   -1.11297    0.295767 
N -3.82464   1.84938  -4.88779   -2.37503   -0.273184  -1.49014  
O -4.73894   1.00859  -5.00331    1.56739    0.894875   0.705189 
O -3.83779   2.882    -5.53633    0.510184  -0.170631   0.239792 
C -1.46629   1.39257  -4.47371   -0.151695  -0.335651   0.693536 
C -0.450647  0.985941 -3.60677   -2.39804    1.0082     0.546531 
C  1.825    -1.67572   1.07958   -1.64515   -0.977953  -0.707902 
C  2.90458  -1.90784   1.83975    1.6844     0.459746   1.64799  
H  4.10206   0.185413  4.67499   -0.792719   0.375851   0.076053 
H  5.80023   0.28604   4.23344    0.0655814  0.323256   0.521261 
H  5.21244  -1.01434   5.23562    0.0313457 -0.767709   0.210203 
H  5.84538  -2.25966   1.67843   -0.583447   0.495086   0.712266 
H  6.44722  -2.17034   3.3723    -0.0717288  0.159487  -0.534143 
H  5.06043  -3.10799   3.06003   -0.275428  -0.408504  -0.251863 
H  3.47454   1.25602   2.85649   -0.334398  -0.221466  -0.1713   
H  1.41949   1.64779   1.62165    0.0970422 -0.933981   0.0233414
H -0.453233 -0.765948 -0.0747191 -1.03789   -0.162794  -0.801101 
H  1.26991   1.19537  -1.7033    -0.0608696 -0.643421   0.248623 
H -2.30821   1.01401  -0.726775   0.0351556 -0.185411   0.833708 
H -4.14089   1.49157  -2.37258    0.256523  -0.0765338  0.254507 
H -1.24378   1.3928   -5.52252   -0.20388    0.330939  -0.293093 
H  0.513389  0.810663 -3.98283    0.894369  -0.243925  -0.270737 
H  1.38836  -2.58379   0.648981  -0.129264   0.528715  -0.288847 
H  3.2475   -2.90288   2.07074   -0.0705266 -0.154024  -0.449457 
36
Energy=-233.138281 Properties=species:S:1:pos:R:3:forces:R:3
C  6.60639   1.36777    1.35065    1.15532    0.98842   -1.40146    
N  6.05521   0.643841   0.244858  -0.607015   0.357919   0.000250212
C  6.88454  -0.0706234 -0.657946   1.31021   -1.45347    0.376919   
C  4.73825   0.340586   0.28575   -1.74042   -0.843542  -0.0366698  
C  3.75596   1.24316    0.708881  -0.299945   0.340964   0.572575   
C  2.39773   0.92261    0.75927    0.184751   1.17841   -0.653393   
C  1.92453  -0.274422   0.212284  -0.0468977  0.784448  -0.629524   
C  0.537237 -0.541832  -0.131767   1.50272   -1.01075    0.857462   
C -0.45955   0.299559  -0.340002  -0.690991   1.36027    0.913998   
C -1.85549  -0.0380992 -0.358885  -0.795872  -0.694441  -0.358454   
C -2.40155  -1.32267   -0.0100606 -0.698407   1.51373   -0.692359   
C -3.77237  -1.54333   -0.0719766  0.45285    0.737153   0.496983   
C -4.615    -0.455804  -0.328506   0.676257   0.493452  -0.80265    
N -5.99336  -0.712023  -0.42464   -2.09002    0.649771  -0.920211   
O -6.68363  -0.0447528 -1.2212     1.23356   -0.46075    0.92213    
O -6.49518  -1.59279    0.253216   0.482092  -0.0816361  0.0907191  
C -4.09617   0.80178   -0.702704   0.776986  -0.532043  -0.389082   
C -2.71648   1.0032    -0.76875   -1.50231   -1.87833    0.993991   
C  2.91894  -1.17585   -0.182666  -1.07862   -1.57642    0.0299112  
C  4.23524  -0.934754  -0.102212   1.91494    1.10491    0.442782   
H  5.85086   1.81666    1.94407   -0.643986   0.255627   0.391539   
H  7.20388   2.15821    0.875613   0.174377   0.29155    0.433099   
H  7.2687    0.830349   2.00408    0.293921  -0.80351    0.173352   
H  7.7499    0.490821  -1.08024   -0.772198  -0.0313779  0.461082   
H  7.28415  -0.944704  -0.0995651  0.559018   0.140812  -0.175088   
H  6.33865  -0.561103  -1.46292   -0.2363     0.679798  -0.159126   
H  4.08175   2.23526    1.03624   -0.317882  -0.333607  -0.0681476  
H  1.70383   1.73859    1.0557     0.460369  -0.853535  -0.107156   
H  0.368187 -1.60336   -0.18494   -0.296431  -0.299412  -0.214593   
H -0.329256  1.39274   -0.25711    0.356005  -0.629248  -0.286327   
H -1.77618  -2.12011    0.283143   0.622666  -0.516817   0.105383   
H -4.25295  -2.49267    0.133974   0.315328   0.0517334  0.0411279  
H -4.72391   1.58604   -1.07741   -0.459449   0.0549506  0.227046   
H -2.34209   1.93814   -1.06411    0.415895   0.825463  -0.292291   
H  2.67864  -2.19851   -0.494249  -0.414611   0.406947  -0.00382579 
H  4.97517  -1.70486   -0.245444  -0.195898  -0.217441  -0.339987   
36
Energy=-231.847943435 Properties=species:S:1:pos:R:3:forces:R:3
C  1.92351   -5.18406  -2.36452   -1.28868    -1.7714     -0.0599392
N  1.0504    -4.7439   -1.31812   -0.255892    0.730182   -0.203892 
C  0.49752   -5.63201  -0.358763   1.06576    -1.69656     0.880964 
C  1.04714   -3.42353  -1.02719    0.0323539   2.0196      0.77081  
C  1.0646    -2.42247  -2.00502    0.187067    0.223644   -0.244496 
C  1.07142   -1.05972  -1.70013   -0.818387    0.857468   -0.37626  
C  0.877994  -0.619618 -0.386776   0.234728   -0.275899    2.20763  
C  0.791824   0.628951  0.461415  -0.506001    0.462598   -2.90925  
C  1.40789    1.71304   0.025401   1.82782     1.36081    -2.19814  
C  1.46345    3.13005   0.385897  -1.38783     0.696235    1.87058  
C  1.01939    4.30845  -0.30993    0.750616   -0.91857     1.48511  
C  0.964714   5.53259   0.345964  -0.0378722  -0.806744    0.34183  
C  1.20008    5.56468   1.72513    0.964609   -0.686996   -0.307111 
N  1.18995    6.81611   2.36416   -0.213284    2.24006     0.207157 
O  1.29043    7.85886   1.6868    -0.118307   -1.6788      0.422703 
O  1.068      6.86611   3.57647    0.108157   -0.413496   -0.0679182
C  1.66615    4.42638   2.41635    0.403192   -0.0770486  -0.764921 
C  1.84817    3.21807   1.74157   -1.05408     2.61121    -0.438562 
C  0.888058  -1.62989   0.581038   0.159547   -0.102645    1.12414  
C  1.02523   -2.93592   0.311382   0.256112   -1.97696    -1.21963  
H  1.93306   -4.4996   -3.17439   -0.0461822   0.516862   -0.627418 
H  1.47256   -6.12814  -2.70038    0.262314   -0.00758635 -0.367869 
H  2.94177   -5.40434  -2.10172    0.610557    0.0484201   0.672333 
H -0.328251  -6.29644  -0.703779   0.492952    0.626618   -0.162511 
H  1.33519   -6.27764  -0.0167726 -0.363372   -0.383587   -0.0998313
H  0.209522  -5.1431    0.571066  -0.489916    0.134878   -0.490134 
H  1.09902   -2.73403  -3.0535    -0.0195646   0.4115      0.383194 
H  1.02594   -0.35658  -2.55961    0.237835   -0.397686    0.798085 
H -0.0010487  0.712069  1.18439    0.00143597 -0.270615    0.101327 
H  2.24904    1.66091  -0.687791  -0.600082   -0.939951   -0.421221 
H  0.742703   4.26977  -1.32724   -0.161642   -0.261333   -0.814933 
H  0.682165   6.46898  -0.120895   0.00435292 -0.304119   -0.150785 
H  2.02328    4.48204   3.42574   -0.271716    0.312455    0.345655 
H  2.21088    2.38228   2.26255    0.326932   -0.790085    0.391403 
H  0.88689   -1.4011    1.65263   -0.121285    0.278153   -0.430891 
H  1.20594   -3.67019   1.07901   -0.17225     0.229378    0.352796 
36
Energy=-232.295276716 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63049    0.59323    -1.86031   -0.818685   1.20942    0.35554  
N  5.47206   -0.0446075  -2.40675    0.316994   0.112843  -0.457578 
C  5.63628   -0.896358   -3.52786   -0.496151  -1.25984   -0.92293  
C  4.35633   -0.16251    -1.65225   -1.40192   -0.469581   1.03185  
C  3.87188    0.863919   -0.833511   0.0946801  0.322089   0.560918 
C  2.72464    0.734531   -0.0479036 -0.105737   1.09056   -0.733188 
C  1.89045   -0.380422   -0.178275  -0.124459   0.961908  -0.538108 
C  0.511231  -0.443905    0.280755   0.458062  -0.991645   0.541503 
C -0.337532   0.528613    0.561282  -0.306223   4.00578   -0.0722758
C -1.61213    0.694862    1.27062   -0.919384  -2.3907     0.0132139
C -2.81294    1.43968     0.999939   1.29032   -1.20458    0.944647 
C -3.95735    1.22725     1.75947    0.442571  -0.816843  -0.0446886
C -3.96341    0.17464     2.6817     1.6071     0.296272   0.141875 
N -5.11549    0.00110983  3.46737   -1.75885   -0.138821   2.39814  
O -5.0894     0.327574    4.6711     0.597848  -0.41349   -1.79659  
O -6.12965   -0.450505    2.96279    0.485103   0.195458  -0.339651 
C -2.78716   -0.54455     2.98159    0.250781   1.02754    0.0143462
C -1.59534   -0.25513     2.31505   -2.92759    0.597131   0.0656871
C  2.40025   -1.40764    -0.979735  -1.15562   -1.34382    0.739856 
C  3.57282   -1.35226    -1.62724    2.00278    0.852787  -0.590224 
H  7.21665   -0.086178   -1.29525    0.694031  -0.824101   0.656135 
H  6.25118    1.37879    -1.19212    0.467925  -0.174426  -0.0377692
H  7.27371    1.07707    -2.57208    0.0520348  0.0698243 -0.713479 
H  6.45448   -1.64861    -3.44385   -0.341474   0.500186   0.0784109
H  4.68667   -1.44372    -3.71261    0.625042   0.158294   0.178424 
H  5.74664   -0.337894   -4.45657    0.557923   0.358871  -0.0118212
H  4.44032    1.79831    -0.796578  -0.38544   -0.277835   0.170224 
H  2.40284    1.63629     0.516424   0.21363   -0.90692   -0.278967 
H  0.218301  -1.47115     0.41195   -0.49913   -0.337821  -0.0401616
H -0.0575478  1.59291     0.473062   0.92726   -0.348745  -0.791259 
H -2.84392    2.16606     0.235495   0.181902   0.566695  -0.643026 
H -4.88392    1.7774      1.64362    0.303914   0.074098  -0.254513 
H -2.73263   -1.2236      3.8095    -0.403401  -0.317196   0.0904651
H -0.722885  -0.785508    2.55802    0.773822  -0.420568   0.175087 
H  1.90799   -2.38429    -1.04671   -0.300265   0.45877    0.183229 
H  4.02071   -2.21632    -2.0897    -0.399389  -0.22159   -0.0733218
36
Energy=-229.089295184 Properties=species:S:1:pos:R:3:forces:R:3
C  2.38508   -0.411393  -5.81123  -1.51685    0.0579037  -1.46321  
N  1.33881   -0.0917129 -4.88704   0.347721  -0.182473    1.07283  
C -0.0394617 -0.277738  -5.16993  -1.23014    0.243362   -1.59314  
C  1.67513   -0.012211  -3.57991   0.261728  -0.0804301   2.22123  
C  2.85033    0.597121  -3.12583   0.390655  -0.213503   -0.0257714
C  3.19895    0.668163  -1.77545   0.0583931  1.52273     1.13555  
C  2.29207    0.286463  -0.781544 -3.94569   -1.12136     2.01386  
C  1.41288    0.450501   0.717653  6.00495    1.70495    -0.87695  
C  1.00044   -0.38881    1.65057  -3.24586   -2.68505    -0.42059  
C  0.626874  -0.263625   3.06424   0.98761    2.0233      0.628236 
C -0.421868  -0.756593   3.91695   1.59549    0.865499   -0.57317  
C -0.44012   -0.430604   5.2679    0.849582  -0.0696888  -0.432603 
C  0.656228   0.251837   5.80718  -0.0605322  0.715056   -1.2565   
N  0.602574   0.613766   7.16391  -0.872134   0.909465    2.33856  
O -0.407673   1.19597    7.60739   1.0861    -0.941472   -1.20184  
O  1.54021    0.34214    7.89475   0.150521   0.00461961 -0.544001 
C  1.67671    0.769048   4.98145  -0.574611  -0.104925   -0.33318  
C  1.64156    0.557795   3.6021   -1.33681   -0.745227    2.83981  
C  1.13416   -0.34347   -1.25043  -0.756216  -1.42242    -0.324775 
C  0.853861  -0.546696  -2.54556   0.254206  -0.0902314  -2.59194  
H  3.09605    0.373726  -5.86197   0.630631   0.789861   -0.135503 
H  1.86818   -0.487875  -6.77787   0.412908   0.0672342  -0.126174 
H  2.91675   -1.33454   -5.67129   0.0722126 -0.655618    0.57537  
H -0.735231  -0.449874  -4.3163    0.893796   0.238952   -0.779896 
H -0.395728   0.616295  -5.72605  -0.0800769  0.0353751   0.403285 
H -0.173053  -1.06142   -5.91461  -0.114848  -0.568913    0.165608 
H  3.53192    1.01224   -3.87461  -0.0750353 -0.219731    0.524059 
H  4.12707    1.22777   -1.52921  -0.627832  -0.59448    -0.0443484
H  1.89778    1.37046    0.994787 -0.684316   0.778394    0.6993   
H  0.467177  -1.32314    1.40245   0.832214  -0.196527   -0.891738 
H -1.19921   -1.35822    3.53386  -0.613014  -0.407408   -0.519539 
H -1.21715   -0.728046   5.96244  -0.0201021 -0.0837179  -0.383489 
H  2.42037    1.44539    5.35434   0.21057   -0.0826089   0.477793 
H  2.39742    0.961178   2.99591   0.599107   0.332166   -0.478097 
H  0.416391  -0.811741  -0.567647  0.36509    0.143862   -0.495043 
H  0.0491112 -1.18509   -2.87098  -0.249412   0.0330448   0.396007 
36
Energy=-232.936234209 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77745    0.0135077 -1.45799   -0.352523   1.48205   -0.440381  
N  5.60692   -0.534554  -2.07288    0.397566  -0.440471  -0.467179  
C  5.74649   -1.46534   -3.13337   -0.346616  -0.636827  -1.32913   
C  4.43994   -0.523275  -1.39019   -1.59689   -0.282606   1.00671   
C  3.99778    0.575597  -0.644838   0.244466   0.382982   0.582119  
C  2.79651    0.579503   0.0672134  0.0427071  1.0921    -0.808367  
C  1.87674   -0.4643    -0.0759642 -0.158297   0.986578  -0.752039  
C  0.463594  -0.369563   0.271753   1.45528   -1.42792    0.348783  
C -0.331551   0.677635   0.398267   0.371271   1.43761    0.823235  
C -1.60187    0.692532   1.06853   -1.17515   -0.466604   0.190811  
C -2.13762   -0.386677   1.85483   -0.526717   1.65741   -0.646979  
C -3.38734   -0.267936   2.45131    0.422746   0.730987  -0.0471191 
C -4.03913    0.969432   2.4002     0.765956   0.098476  -1.47775   
N -5.32       1.06082    2.97085   -2.92194   -0.292564   0.496811  
O -6.27624    0.46693    2.43312    1.84394    0.596354   0.390193  
O -5.47928    1.70837    3.99182    0.49608    0.0337014 -0.342765  
C -3.54375    2.02725    1.60879    0.28567   -0.776098  -0.223491  
C -2.35069    1.87761    0.899791  -0.98425   -1.50478    1.8541    
C  2.34296   -1.56538   -0.802373  -1.28697   -1.24739    0.73468   
C  3.55418   -1.63913   -1.37224    2.17838    0.630533  -0.634679  
H  6.89892   -0.326928  -0.461088   0.10423   -0.380694   1.10461   
H  6.60947    1.09937   -1.44638    0.410868   0.0600771  0.241811  
H  7.70122   -0.150634  -1.98158    0.103115  -0.348627  -0.532375  
H  5.81699   -2.54028   -2.84709    0.148625   0.542635  -0.050355  
H  4.89013   -1.35367   -3.83314    0.052311  -0.240269   0.528064  
H  6.58534   -1.20222   -3.77653    0.38791   -0.062029   0.341471  
H  4.64325    1.45844   -0.605635  -0.329365  -0.304442   0.166981  
H  2.52098    1.52925    0.57441    0.147281  -0.934397  -0.226866  
H  0.0913259 -1.35838    0.476463  -0.512451  -0.240744   0.00800919
H  0.0275914  1.70827    0.231844   0.0663397 -0.703911  -0.297043  
H -1.60327   -1.28751    1.98105    0.503806  -0.624915  -0.0566756 
H -3.87425   -1.0507     3.02125    0.339959  -0.0619184 -0.145576  
H -4.12126    2.90947    1.41464   -0.248266   0.208464   0.354343  
H -2.00031    2.66545    0.301416   0.347845   0.661816  -0.608459  
H  1.77136   -2.49814   -0.86487   -0.277879   0.494161   0.138321  
H  3.95199   -2.55775   -1.77093   -0.399041  -0.118734  -0.223812  
36
Energy=-232.715037225 Properties=species:S:1:pos:R:3:forces:R:3
C  2.87127     -1.76461  -3.63699  -0.0865112  -1.09841     0.673265  
N  1.48607     -2.1965   -3.42237   1.67745    -0.508252   -1.09651   
C  0.892095    -2.93385  -4.51442  -1.04397     0.295688    0.625568  
C  0.759974    -1.5803   -2.4953   -2.23815     1.32772     1.8283    
C -0.143423    -2.29558  -1.65871  -0.650326    1.14415    -1.04833   
C -0.94393     -1.64853  -0.712267  0.755053   -0.648936   -0.997124  
C -0.949714    -0.271122 -0.582691  0.403568   -0.240528   -0.731016  
C -1.77286      0.500863  0.269447 -0.808692    0.329539    0.655428  
C -2.28158      0.101048  1.45644   0.0864091  -0.47091    -0.614206  
C -3.08696      0.914354  2.29908   0.312098   -1.15158     1.65932   
C -3.56184      2.13945   1.9096   -0.205475   -0.189977   -0.401955  
C -4.13432      2.94911   2.81878  -0.740187    2.50395     0.0163149 
C -4.18202      2.65645   4.15684   0.18393    -0.393958    0.157911  
N -4.61184      3.59407   5.10562  -1.23999     0.950623   -0.498337  
O -5.25823      4.57329   4.70221   0.837587   -0.862474    0.597452  
O -4.37838      3.33543   6.2652   -0.0270922   0.436946    0.563727  
C -3.71124      1.42985   4.5893    0.0054956  -0.228445    1.07782   
C -3.25398      0.536292  3.67036   0.685925    0.632685   -0.868572  
C -0.0865577    0.426123 -1.43312  -0.192163   -0.276411    0.68043   
C  0.750523    -0.161354 -2.31923   1.27235    -1.28633     0.770512  
H  3.24983     -1.39924  -2.66657  -0.0882976   0.0766792  -0.593601  
H  3.12726     -1.08127  -4.46119  -0.572356   -0.0193626   0.271     
H  3.3559      -2.72976  -3.8275    0.523672    0.275816   -0.1338    
H  1.40848     -2.5991   -5.34864   1.25945     0.207842   -1.95086   
H  0.878921    -4.03596  -4.52761   0.0805712   0.403937    0.636145  
H -0.102883    -2.51823  -4.69869  -0.375692   -0.510679    0.354121  
H -0.422886    -3.27933  -1.99038   0.389339   -0.452982    0.496266  
H -1.57404     -2.27266  -0.140329 -0.632987   -0.354794    0.606353  
H -1.99026      1.50349  -0.10933   0.183033   -0.27126     0.262938  
H -2.05061     -0.888017  1.83024   0.0902217   0.00437917 -0.0510929 
H -3.47789      2.41503   0.896561 -0.0105961   0.453982   -0.819763  
H -4.44341      3.97057   2.57587  -0.0819936  -0.360435   -0.242939  
H -3.66345      1.26138   5.67561  -0.152804   -0.193469   -0.652265  
H -2.78082     -0.333732  4.04237   0.137294   -0.902537   -0.00683216
H  0.000643035  1.46019  -1.25258   0.00890697  1.12577    -0.10868   
H  1.60143      0.430314 -2.56332   0.254932    0.252036   -1.11698   
36
Energy=-229.050477806 Properties=species:S:1:pos:R:3:forces:R:3
C -2.00837    4.78146   2.68375   0.792808    1.91873     -1.44031  
N -0.707974   4.3349    2.15966   0.197456   -0.399853     1.62572  
C  0.304664   5.31018   1.8144   -0.902655    0.242218    -0.16402  
C -0.631296   3.1008    1.67234   0.684036   -3.30739     -1.66719  
C  0.465176   2.24533   1.97819  -0.458257    0.709747    -1.86384  
C  0.575781   0.962359  1.43319  -0.208785    0.0277481   -0.420337 
C -0.340139   0.479252  0.515714 -3.09699    -0.540712    -0.200348 
C -0.9068    -0.69443  -0.327806  3.46646    -2.39959      0.492704 
C -1.79127   -1.7087   -0.19909  -2.72353     1.04853     -1.3763   
C -2.42927   -2.81484  -1.18521   3.75014     2.53732     -0.562619 
C -2.2941    -4.03161  -0.569389 -0.766333    0.359258     0.225519 
C -2.02139   -5.12262  -1.30777   0.36642    -2.89772      0.0249987
C -1.76759   -5.07123  -2.65361  -0.336165    1.10152     -0.248116 
N -1.33623   -6.18302  -3.39104   1.9773     -1.26778     -0.0912475
O -0.134039  -6.21723  -3.69599  -1.65054     0.0851107    0.043936 
O -2.13728   -7.06883  -3.59028   0.109248    0.000840808 -0.205006 
C -1.89251   -3.86065  -3.31094  -0.00789284 -0.410868    -1.10846  
C -2.30279   -2.76803  -2.61106   0.602811    0.580429     1.65843  
C -1.39376    1.33967   0.193265  0.193846    0.477261     0.810171 
C -1.57487    2.56313   0.742241 -0.0147414   0.414582     1.90081  
H -1.83129    5.43306   3.557    -0.170744   -0.473603    -0.0974869
H -2.85503    4.09715   2.84703   1.18711    -0.180316    -0.0670439
H -2.25376    5.4366    1.83921  -1.27731     0.566611     0.316165 
H  0.200174   5.9794    2.59918   0.530066    1.70627      1.86914  
H  1.37149    5.0529    1.71108  -0.937751   -0.613332    -0.045215 
H -0.0462996  5.91324   0.97189   0.256488   -0.266152    -0.769154 
H  1.3459     2.72108   2.37042  -0.0213854  -0.293147     0.737496 
H  1.42421    0.409244  1.7297    0.661108   -0.74999      0.242284 
H -0.0574931 -0.792136 -1.00982  -0.612459   -0.513521    -0.944197 
H -2.63634   -1.5986    0.468041  0.432176    0.230342     1.06021  
H -2.42051   -4.08616   0.474782  0.146999   -0.177165     1.00263  
H -1.81323   -6.09618  -0.853025 -0.33114     0.293012     0.186044 
H -1.5824    -3.82421  -4.36605  -0.439917    0.213931     0.504709 
H -2.26021   -1.83596  -3.10972  -0.229256    0.836242    -0.208553 
H -2.15489    0.929238 -0.40817  -0.856014    0.103496    -0.750828 
H -2.58697    2.89358   0.730195 -0.312606    1.03795     -0.470695 
36
Energy=-228.859130893 Properties=species:S:1:pos:R:3:forces:R:3
C -2.78645   5.31089  -0.799937  0.650246  -0.627611   1.25822  
N -1.66215   4.62282  -1.44495  -2.31928    1.81962   -1.45707  
C -1.48071   4.98993  -2.83783  -0.0884148  1.07565    0.162873 
C -1.24192   3.44514  -0.994583  0.844165  -3.32626    0.632258 
C  0.142926  3.11778  -0.942884 -1.42113   -0.803099  -1.06636  
C  0.590405  1.86463  -0.513196 -0.245735  -0.456731  -0.190847 
C -0.290818  0.85231  -0.177468 -4.39737   -1.61209    1.37081  
C -0.763607 -0.655375  0.242446  6.33961    1.0535    -0.483619 
C -1.48951  -1.45724   1.05342   1.66113    1.73454   -2.34553  
C -0.956966 -2.80811   1.13173  -2.79012    0.115064   2.73239  
C -0.272472 -3.62301   0.268326  0.179415   1.23852   -0.0998807
C -0.161481 -4.93561   0.541591  0.668375  -2.11677   -1.17273  
C -0.789467 -5.53502   1.6021   -0.0436915  0.396443   0.839059 
N -0.768618 -6.92655   1.77391  -0.8913    -0.69369    1.09357  
O -1.01552  -7.37959   2.90228   0.466246   0.425925  -1.36244  
O -0.616139 -7.5858    0.769825  0.332804  -0.67673   -0.102734 
C -1.49137  -4.746     2.49539  -0.350746  -0.636851   1.0598   
C -1.50278  -3.39681   2.3178   -0.155103  -0.534376  -1.1253   
C -1.64924   1.17054  -0.265976 -0.326469   1.91589   -0.0461088
C -2.12646   2.38738  -0.61614   0.488853   1.74429    0.823018 
H -3.19086   4.58632  -0.071942 -0.314314   0.635182  -0.24073  
H -3.58453   5.79869  -1.38036   0.540396  -0.687416  -0.167338 
H -2.25861   6.08183  -0.225735 -0.497207   0.325056   0.178726 
H -0.51504   5.36298  -2.78343   2.50754    0.670305  -0.901481 
H -1.548     4.31288  -3.70505  -0.493322  -0.294758   0.879043 
H -2.05473   5.9071   -2.99905  -0.397849  -0.429849  -0.291443 
H  0.799602  3.72905  -1.53533   0.404776   0.333119   0.589742 
H  1.63682   1.72794  -0.507785  0.978118  -0.291949   0.171037 
H  0.168415 -1.02126  -0.197405 -0.300575  -1.84721    0.146834 
H -2.41745  -1.09192   1.47388   0.281578  -0.515546   0.466344 
H  0.164879 -3.19631  -0.589516  0.372278   0.225899  -0.930007 
H  0.293785 -5.64012  -0.161487  0.167281   0.442693   0.104097 
H -2.07201  -5.2603    3.27583   0.437223   0.446642  -0.21564  
H -2.1537   -2.83767   2.93657  -0.177203   0.630913   0.516899 
H -2.31656   0.44482   0.104836 -1.19072    0.0571731 -0.0939461
H -3.1004    2.59181  -0.237559 -0.919475   0.264529  -0.731515 
36
Energy=-228.511739216 Properties=species:S:1:pos:R:3:forces:R:3
C  0.18973  -4.31245  -3.65052  -1.41377     0.0567389  1.98812  
N  0.928206 -3.36708  -2.79529   1.043      -3.68837   -2.51001  
C  2.10703  -3.98843  -2.22254   1.12914     1.62922   -0.965909 
C  0.347614 -2.2659   -2.32982  -1.05983     2.61587    1.56019  
C  1.01002  -1.00569  -2.3564   -0.755223   -1.00713    1.10904  
C  0.423954  0.14841  -1.82739   0.0515193  -0.218137   0.66776  
C -0.803725  0.115519 -1.19038  -1.05195    -2.83233    4.36673  
C -1.68224   0.634142  0.150796  2.16972     3.6441    -2.98746  
C -2.15241   0.627779  1.41827   1.31239    -1.67529   -2.15043  
C -2.77339   1.76747   2.00032  -0.421744   -0.657273   2.08953  
C -2.98639   2.95845   1.3567   -0.109669   -0.615605  -0.356945 
C -3.3897    4.03102   2.06155  -0.347635    2.648     -0.144963 
C -3.50652   4.02848   3.42708  -0.124356   -0.956081  -0.225698 
N -3.76011   5.21226   4.13355  -1.6949      1.12028    0.998643 
O -4.92561   5.63413   4.18888   1.72489    -0.460718  -0.27569  
O -2.81165   5.68935   4.71566  -0.0667492   0.330078   0.0994944
C -3.29818   2.8455    4.1129   -0.109273    0.527387   1.18647  
C -3.02465   1.71321   3.40928   0.911336    0.252133  -1.18403  
C -1.43078  -1.13281  -1.1365    0.280921   -0.343115  -1.55706  
C -0.930569 -2.26225  -1.68893   0.273225   -0.0442917 -2.30064  
H  0.442101 -5.31361  -3.25999  -0.225576    0.212061  -0.659493 
H  0.158642 -4.29676  -4.75078   0.790627    0.523406   0.51887  
H -0.81022  -4.0643   -3.27475  -0.540951   -0.8089    -0.8819   
H  2.19172  -3.51496  -1.30424   0.305738    0.531782   2.39188  
H  2.26516  -5.06953  -2.0769   -0.858974    0.516238  -0.614498 
H  2.93416  -3.53248  -2.7745    0.701539   -0.76272   -0.328413 
H  2.07577  -1.03029  -2.49577   0.0203621   0.377369  -0.754291 
H  0.997718  1.03085  -1.90353   0.442513    0.931902   0.126877 
H -1.79367   1.52771  -0.469791 -1.25782     1.04204    1.18841  
H -2.02615  -0.256045  2.03002   0.051497    0.0348437  0.12466  
H -2.84015   3.00275   0.314635  0.12885     0.263683  -0.896434 
H -3.48291   5.02334   1.60928  -0.147907   -0.423894  -0.256082 
H -3.29426   2.89269   5.21222  -0.173368   -0.325103  -0.581361 
H -2.74106   0.859752  3.96641  -0.0627085  -0.871393   0.190775 
H -2.41554  -1.13688  -0.762711 -0.910232   -0.451031   0.510821 
H -1.67268  -2.98519  -1.93452  -0.00462636 -1.11576    0.51304  
36
Energy=-227.621613468 Properties=species:S:1:pos:R:3:forces:R:3
C -5.59691  -3.09405    1.73889    1.13256   -0.777019   0.0219684
N -4.64106  -2.29667    2.51527   -2.86991   -1.45375    0.547589 
C -5.27122  -1.63591    3.6371     1.76158    0.229024   0.664898 
C -3.49238  -1.91816    1.96426    2.46244    1.52625   -0.843008 
C -2.27773  -1.90513    2.70728   -0.801431   1.28403   -0.881098 
C -1.07406  -1.46521    2.1479    -0.0727607  0.606277  -0.184335 
C -1.01093  -0.956854   0.862734  -2.90164    2.40373   -3.75044  
C -0.437675  0.0900223 -0.338062   4.33956   -1.97518    3.91183  
C -0.453393  0.853804  -1.45341    0.318254  -0.760447   4.76944  
C  0.925516  1.49297   -1.56217   -2.36801   -1.08578   -4.29075  
C  1.70264   2.43467   -0.93981   -1.114     -1.09001    0.923799 
C  2.65375   3.07865   -1.64021    1.6766     1.8655     0.190615 
C  2.82825   2.91654   -2.98988   -0.368671  -0.368338  -0.113456 
N  3.69506   3.73263   -3.72927    1.41992    0.623034   0.681724 
O  4.51712   4.42059   -3.10448   -0.969806  -0.565226  -0.857665 
O  3.62172   3.64771   -4.93486    0.273349   0.447849  -0.393981 
C  2.06171   1.97612   -3.65411    0.377743  -0.175458  -1.30097  
C  1.18855   1.213     -2.94191    0.405225   1.20294    0.357387 
C -2.21515  -0.939385   0.152832  -1.31201   -1.74559    0.755361 
C -3.3895   -1.41196    0.630963  -0.48146   -2.11565    0.65347  
H -5.08236  -3.3491     0.796176  -0.608462   0.0537848  0.265483 
H -6.62689  -2.74733    1.56369    0.623837   0.457702   0.147828 
H -5.64019  -4.011      2.33891   -0.506378  -0.253552  -0.295006 
H -5.82504  -0.869374   3.21241   -1.84496    1.5989    -0.718277 
H -5.90622  -2.16746    4.36458    0.680455  -0.444982  -0.60965  
H -4.47537  -1.07367    4.13429    0.0226529 -0.373734   0.582362 
H -2.3735   -1.9339     3.77773    0.357248  -0.75033    0.136597 
H -0.232136 -1.50202    2.78312    0.929033   0.044608   0.476608 
H  0.512361 -0.149935   0.147589   1.45784    1.69067   -1.09794  
H -1.39893   1.09761   -1.92014    0.656719   0.348368  -0.471558 
H  1.54377   2.62436    0.0839197 -0.170472   0.39049    0.977509 
H  3.2348    3.90171   -1.21256   -0.131419  -0.407684   0.222183 
H  2.1456    1.939     -4.75062   -0.0273147 -0.250507   0.592086 
H  0.526436  0.600409  -3.49468   -0.335736  -0.73458   -0.209538 
H -2.14626  -0.668541  -0.862741  -0.843996   0.0685859 -0.800992 
H -4.07108  -1.71596   -0.128457  -1.16658    0.486076  -0.0600825
36
Energy=-229.704040925 Properties=species:S:1:pos:R:3:forces:R:3
C  2.82303   0.164312  -4.30515   0.151016  -0.269482   1.84961  
N  1.48241  -0.379001  -4.05322   1.21154   -0.344969  -2.93986  
C  0.747463 -0.634421  -5.27133  -1.28256   -0.410813   0.906116 
C  0.896581 -0.253359  -2.86688  -1.54216    0.442542   2.32075  
C  0.130855 -1.3105    -2.2979   -0.573904   1.29214   -0.246105 
C -0.525928 -1.16992   -1.07147   0.40205   -0.141309  -1.54842  
C -0.521671  0.0259285 -0.375779 -2.55009    0.93775   -1.04601  
C -1.55275   0.411786   0.60298   1.78791   -0.446872   1.08444  
C -2.65599  -0.225148   1.0555    1.47359   -3.14642    3.17133  
C -2.84096  -0.588542   2.69918   0.178074   4.82375   -3.77537  
C -3.9989   -1.20852    3.09013   0.681193  -0.646435  -0.660307 
C -4.6841   -0.730963   4.1448   -2.0159    -0.544576   1.681    
C -4.33848   0.420641   4.80258   0.713637  -0.375205  -0.279905 
N -5.17637   0.976288   5.77921  -0.323841   0.0272379  2.01113  
O -5.2442    0.42407    6.88821  -0.103697   0.620079  -1.65215  
O -5.71265   2.01972    5.47973  -0.275242   0.189543   0.258956 
C -3.17687   1.07604    4.4361    0.204227   0.823458   1.02233  
C -2.39255   0.536558   3.46358  -0.708678  -0.625237  -0.77287  
C  0.202336  1.06971   -0.959508  0.175025  -0.601946   0.770331 
C  0.903778  0.96067   -2.11151   1.49363   -1.51047    0.174553 
H  2.91605   1.00876   -3.60032   0.459292  -0.0855048 -0.644932 
H  3.18356   0.427694  -5.31134  -0.945124  -0.147087   0.396673 
H  3.44956  -0.647838  -3.91712   0.641319   0.268264  -0.21164  
H  1.03124   0.136832  -5.90321   0.748594   1.30711   -1.75501  
H  0.841863 -1.58816   -5.81581   0.153543   0.0576416  0.719251 
H -0.300076 -0.381434  -5.08334  -0.270702  -0.696151   0.0702626
H -0.18787  -2.08465   -2.97241   0.489706  -0.618231   0.227776 
H -1.06089  -2.01611   -0.737599 -0.572272  -0.596893   0.477107 
H -1.12066   1.23457    1.17947  -0.412986  -0.111309   0.261524 
H -3.06937  -1.04707    0.485519 -0.0383444  0.056414  -0.159123 
H -4.32084  -2.05896    2.55876  -0.59111   -0.674097  -0.591955 
H -5.65901  -1.13399    4.43646   0.376326  -0.315834  -0.173469 
H -2.97704   2.05087    4.9057    0.206679  -0.574626  -0.240499 
H -1.58617   1.12671    3.11619   0.713387   0.144097  -0.187721 
H  0.308327  1.93916   -0.374429 -0.0783064  1.12286    0.313765 
H  1.70558   1.65643   -2.19348   0.024174   0.770569  -0.831569 
36
Energy=-228.791303408 Properties=species:S:1:pos:R:3:forces:R:3
C -6.83313   0.926703 -0.626836   -0.472396  -0.931717   0.795893   
N -5.96893   0.645006  0.524377   -2.21839    0.567183  -0.515232   
C -6.33385   1.32779   1.74504     1.24065   -0.560092   0.402048   
C -4.75531   0.152446  0.298841    3.20735   -0.957492   0.0887768  
C -4.19056  -0.851071  1.13648     0.434117   1.43007   -0.595026   
C -2.89704  -1.34157   0.932806    0.251592   0.627637   0.247691   
C -2.07149  -0.831509 -0.0532803   1.61123    5.01982   -0.0208182  
C -0.506786 -0.308732 -0.346906    0.703452  -4.59393    1.17994    
C  0.554266  0.525787 -0.273787   -2.32994    1.62239    1.82295    
C  2.01238   0.406349 -0.317197   -0.0043882 -1.65557    0.46542    
C  2.40476  -0.256707 -1.45053     0.304176   0.303682  -0.218674   
C  3.64006  -0.78549  -1.51613     1.83722   -1.6239    -1.71751    
C  4.51101  -0.786271 -0.457928   -0.243217   0.646656   0.738902   
N  5.7385   -1.4635   -0.489466    0.411101  -1.74721    0.607554   
O  5.99874  -2.20083   0.47389    -0.0353237  1.1369    -1.0409     
O  6.4025   -1.36289  -1.49695     0.328309  -0.055355   0.000657192
C  4.15053  -0.128281  0.704093    0.775785  -0.12409    0.581516   
C  2.9622    0.533529  0.74718    -1.89633   -0.399651  -0.576883   
C -2.62105   0.178982 -0.847823   -1.18921   -0.880243  -0.209123   
C -3.88744   0.640306 -0.727459   -1.84548   -1.42104   -0.444887   
H -6.6814    0.115323 -1.35975     0.0174185  0.586435   0.126365   
H -6.82547   1.91836  -1.10467     0.46478   -0.216636   0.305359   
H -7.82011   0.770385 -0.175039   -0.26074    0.183297  -0.520771   
H -6.59999   2.28032   1.43439    -1.09753    2.10503   -0.441293   
H -7.12143   0.942742  2.41321     0.36714   -0.477723  -0.525593   
H -5.40853   1.53257   2.29142    -0.0760968 -0.542856   0.439025   
H -4.65075  -0.982799  2.09914    -0.317488  -0.773362  -0.132951   
H -2.57772  -2.08803   1.60699     0.53979   -0.632142   0.616712   
H -0.360224 -1.35786  -0.618682    2.0451    -0.0845415 -0.501606   
H  0.402009  1.55935   0.00886634 -0.912315   0.459362   0.473048   
H  1.72844  -0.326169 -2.25491    -0.539728  -0.278811  -0.747491   
H  3.96539  -1.40183  -2.36006    -0.207237   0.371136  -0.0624507  
H  4.81901  -0.232356  1.57188    -0.434334   0.388962  -0.413324   
H  2.6582    0.911527  1.68735    -0.384337   0.638105   0.566919   
H -2.04094   0.481432 -1.67335     0.417864   0.722215  -0.775703   
H -4.27656   1.06512  -1.6229     -0.492591   1.14748    0.00145638 
36
Energy=-226.94388317 Properties=species:S:1:pos:R:3:forces:R:3
C -6.53825   2.06457   0.118533 -0.341038   0.149472    1.27981  
N -5.48719   1.94818   1.13527  -0.697237   0.847997   -1.09834  
C -5.30041   3.06733   2.03839  -0.81622    0.667105   -0.437791 
C -4.47524   1.12154   0.892365  3.21378   -1.91252    -0.516984 
C -3.91509   0.307445  1.9176    0.530081   1.14401    -1.14916  
C -2.82132  -0.530854  1.68057   0.484955   0.463514   -0.107171 
C -2.18257  -0.56559   0.453847  1.8907     3.98286    -2.72973  
C -0.682113 -0.569461 -0.305724 -0.441659  -3.64495     3.09574  
C  0.464594 -0.055892 -0.804633  0.548117   0.134979    4.16267  
C  1.89446  -0.759493 -0.228719 -4.25109   -1.2166     -4.05588  
C  3.13197  -0.195234 -0.396754 -1.09293    0.686249    0.72265  
C  4.13936  -0.938935 -0.888659  2.64518   -0.0406611  -0.81984  
C  3.97262  -2.22454  -1.33335  -0.810231  -0.229857    0.187258 
N  4.97814  -2.9359   -2.0025    1.63891    0.852338   -1.22828  
O  5.5123   -2.37306  -2.97065  -0.521623  -0.788511    1.06644  
O  5.30777  -4.00618  -1.5422   -0.0954425 -0.252031   -0.275009 
C  2.73747  -2.82849  -1.18222   0.148752  -1.32831     0.178295 
C  1.73893  -2.14401  -0.560613  0.508389   0.956101   -0.241169 
C -2.71649   0.264033 -0.536642 -1.60955   -0.387603    0.300307 
C -3.81      1.04365  -0.370921 -2.0805    -1.03177     0.376216 
H -6.88282   1.04632  -0.132368  0.346282   0.498864   -0.10851  
H -6.37909   2.67767  -0.781778  0.378857  -0.237737    0.284934 
H -7.32889   2.53222   0.71759  -0.379159  -0.00308462 -0.522769 
H -5.99903   2.81549   2.76168  -1.2218    -0.113724    2.49414  
H -4.35114   3.31934   2.53876  -0.13235   -0.616591   -0.978333 
H -5.76548   3.9508    1.59133   0.69375    0.323824   -0.30135  
H -4.14283   0.591169  2.92928  -0.462134  -0.670982    0.201205 
H -2.4882   -1.09569   2.50743   0.53601   -0.555166    0.69858  
H -0.768603 -1.64522  -0.128898  1.89199   -0.55729    -0.159751 
H  0.546507  1.01143  -0.964114  0.202341  -0.0324228  -0.0942593
H  3.26921   0.812363 -0.122598  0.248296   1.03951     0.0142417
H  5.11741  -0.509424 -1.12711  -0.261565   0.1439      0.394754 
H  2.60002  -3.81934  -1.64054  -0.102369   0.44284     0.490098 
H  0.775273 -2.58015  -0.579589 -0.630421  -0.242098    0.232608 
H -2.31011   0.148332 -1.50151   0.29496    0.337839   -1.04845  
H -4.32189   1.26374  -1.27824  -0.254046   1.19052    -0.307172 
36
Energy=-231.693277288 Properties=species:S:1:pos:R:3:forces:R:3
C  0.71864  -0.00699978  5.5843    -2.19776     0.985495  -1.08896  
N  1.16115   0.401572    4.24037    2.0273      0.5147     3.69746  
C  2.15375   1.45961     4.30603    0.99317    -1.49316    0.0103133
C  0.429564  0.158766    3.1577    -1.80825    -0.0705172 -2.81546  
C  1.01628  -0.329527    1.95563   -0.784887    1.31905    0.156564 
C  0.260718 -0.544228    0.798792   0.860587    0.515976   1.06589  
C -1.08569  -0.231555    0.739701   0.454203    2.14388   -1.37571  
C -1.81448   0.105162   -0.510858  -0.270441   -2.09502    1.04703  
C -1.4327    0.242335   -1.80044    0.4275      0.159615   1.42455  
C -2.34393   0.11303    -2.88455    1.58985     0.3549    -1.60025  
C -3.68887  -0.110784   -2.74632    0.0974262   0.374615   0.375821 
C -4.4242   -0.42467    -3.82828   -2.35316    -1.06197   -0.431041 
C -3.87935  -0.635325   -5.06808    0.681071    0.563467  -0.29113  
N -4.65794  -1.10341    -6.13618    0.540698   -0.143231  -1.54714  
O -4.35334  -0.748041   -7.28525   -0.48807    -0.390857   1.38539  
O -5.51228  -1.91382    -5.85445   -0.669863   -0.091542  -0.254975 
C -2.5247   -0.420872   -5.24736    0.252547   -0.113014  -1.16129  
C -1.78305   0.0315131  -4.19985   -0.393866   -0.684444   1.08826  
C -1.64577   0.281599    1.91332   -0.155659   -0.985557  -0.633951 
C -0.968343  0.447157    3.07294    0.881392   -1.84463    0.67353  
H  0.545223  0.944133    6.11702    0.120632   -0.544042   0.430011 
H  1.21098  -0.753389    6.22639    0.55355     0.471295  -0.914722 
H -0.264904 -0.39695     5.29575   -0.144943   -0.387741   1.01351  
H  2.48643   1.46953     3.32426    0.836982    0.838026  -2.20417  
H  1.99754   2.49994     4.63512   -0.831493   -0.706444   0.268178 
H  3.00644   1.00115     4.81537    0.0693026   0.472549   0.665211 
H  2.08233  -0.221601    1.86754    0.251219   -0.812032   0.060824 
H  0.792378 -0.913161   -0.0348262  0.257447   -0.298866  -0.874931 
H -2.86256  -0.091615   -0.268339   0.00493602  0.452496  -0.49136  
H -0.391253  0.423684   -2.03242   -0.0131917  -0.117122  -0.0227313
H -4.12069  -0.0185584  -1.79014   -0.590723    0.0168671  0.726651 
H -5.48025  -0.702433   -3.7538     0.18742     0.361479   0.218604 
H -2.09393  -0.69715    -6.22144   -0.0898831   0.438322   0.519113 
H -0.733717  0.057944   -4.33185    0.801038    0.390284   0.0844191
H -2.6919    0.404366    1.90805   -1.04815     0.527025   0.0589468
H -1.58828   0.430762    3.93845   -0.0479439   0.940146   0.737559 
36
Energy=-228.22451975 Properties=species:S:1:pos:R:3:forces:R:3
C -2.95346    -5.19386  -0.688278 -0.367392  -0.682762   1.18413  
N -3.18814    -4.39082   0.516812 -0.315781  -0.612474  -1.24909  
C -4.44485    -4.5729    1.21664  -0.432818  -0.700158  -0.745389 
C -2.52951    -3.24257   0.635452  1.30307    3.54293    0.469014 
C -1.9967     -2.8144    1.88462  -1.47587    0.85629   -1.07974  
C -1.34235    -1.58689   2.02704  -0.161621   0.427899  -0.273154 
C -1.23492    -0.692569  0.976933  0.863333   0.715637  -4.09128  
C -0.797068    0.681761  0.256191  1.75242    0.270605   5.14585  
C -0.0337022   1.24861  -0.704825 -3.89801    1.61915   -0.51379  
C -0.318001    2.90187  -0.912131  2.81936   -3.80254    3.20599  
C -0.00688763  3.62983  -2.03076  -0.856727  -1.10386   -0.0949096
C  0.678307    4.78068  -1.90447   1.00004    1.94276   -1.42566  
C  1.17948     5.22602  -0.709133 -0.470986  -0.0871369  0.73217  
N  2.00831     6.35463  -0.633541  1.07963    0.099047   1.19559  
O  2.29379     6.79086   0.492354 -0.419334  -0.244587  -1.439    
O  2.47273     6.75074  -1.67922   0.213571   0.729953  -0.177918 
C  0.888088    4.51763   0.442587 -0.0025167  0.656129   1.14434  
C  0.080255    3.42558   0.360018  0.294595  -0.0141825 -1.02041  
C -1.79287    -1.1054   -0.236605 -0.219048  -1.53448    0.0369014
C -2.3793     -2.30838  -0.436569  0.769235  -1.7879     0.412782 
H -1.86603    -5.35848  -0.782642 -0.513622   0.30989   -0.138829 
H -3.41015    -4.90724  -1.648     0.114175   0.334348   0.40298  
H -3.39523    -6.14507  -0.367792  0.160981  -0.258906  -0.590983 
H -4.20987    -5.42008   1.76592  -0.0828125 -1.85599    2.06003  
H -4.89681    -3.82915   1.89307   0.773539   0.186754  -0.857237 
H -5.17935    -4.97298   0.511568 -0.388938   0.719438  -0.193184 
H -2.38688    -3.3001    2.76081   0.635906  -0.389976   0.223351 
H -0.980442   -1.36911   2.99414   0.532086   0.343634   0.820314 
H -1.03258     1.23863   1.16747  -0.398476   1.37779   -0.779333 
H  0.183547    0.695549 -1.6094    0.445568   0.317154   0.0722506
H -0.325335    3.27427  -2.9696   -0.065383  -0.321789  -1.02848  
H  1.02954     5.34731  -2.77251  -0.446021  -0.199411   0.0302256
H  1.38707     4.83459   1.37065  -0.499814  -0.204063  -0.372725 
H -0.0144119   2.83277   1.23113  -0.286854  -0.331824   0.535106 
H -1.60525    -0.481935 -1.0646   -0.474589   0.0229617 -1.04605  
H -2.36173    -2.63126  -1.45103  -0.980903  -0.34033   -0.553849 
36
Energy=-233.265852792 Properties=species:S:1:pos:R:3:forces:R:3
C -1.90894    -3.39358  -4.54205   -0.315088   0.525392    0.419828 
N -2.28539    -3.54687  -3.14764   -1.29117   -1.51304    -2.84841  
C -2.68614    -4.87767  -2.76444    0.169563  -0.364191   -0.232226 
C -1.94863    -2.62241  -2.21946    1.36566    0.457673    1.55223  
C -2.69676    -1.48849  -1.99602   -0.391218   0.543475    0.36387  
C -2.33402    -0.536727 -1.0586    -0.496813   0.0444268  -0.232303 
C -1.23106    -0.721719 -0.230355  -0.085228  -0.0878193  -0.561811 
C -0.811053    0.234862  0.744199   0.225437  -0.228115    0.679944 
C -1.28224     1.48184   0.897994  -0.647421  -0.32293    -1.04335  
C -0.869617    2.43702   1.86307    0.30427    0.38355     0.214947 
C  0.00544839  2.0927    2.9019     0.0208933  1.39151     0.232345 
C  0.43224     3.09019   3.76558    0.341436  -0.465685    0.339284 
C -0.00499981  4.39876   3.62027   -0.158086   0.340298    0.328449 
N  0.466005    5.42926   4.51826    0.617067  -0.984582    0.158949 
O  1.40424     5.11727   5.23743   -0.203361   0.199213   -0.0601932
O -0.0592207   6.51435   4.51364   -0.298418   0.285084   -0.176889 
C -0.912293    4.72773   2.62848   -0.074603   0.940155   -0.375159 
C -1.30027     3.77101   1.73157   -0.0634271 -0.493828    0.268325 
C -0.465307   -1.87704  -0.454114  -0.364228   0.285037   -0.122499 
C -0.794992   -2.79099  -1.41693   -0.385306   0.679721   -0.444957 
H -0.87125    -3.63224  -4.69212    0.7909    -0.409171   -0.134303 
H -1.99668    -2.34148  -4.77761   -0.279216   0.291801   -0.376029 
H -2.50772    -4.01524  -5.22062   -0.018925   0.336608    0.382248 
H -2.7788     -5.61022  -3.62737    0.186283   1.14784     0.993272 
H -1.9458     -5.21976  -2.0656     0.338884  -0.867094    0.467717 
H -3.63485    -4.80499  -2.23675   -0.287463  -0.223745   -0.0147324
H -3.63578    -1.34403  -2.49091   -0.134137  -0.00395383 -0.507843 
H -2.98251     0.336731 -0.999376   0.296893  -0.197082    0.252087 
H -0.0678846  -0.151546  1.43349    0.0722795  0.0978962  -0.0690639
H -2.0234      1.80822   0.162261   0.218126   0.104072    0.321494 
H  0.380379    1.10413   2.98418    0.122005  -0.480392    0.221541 
H  1.11369     2.89482   4.59405   -0.129102  -0.111547   -0.305498 
H -1.22999     5.77221   2.52317    0.0874277 -0.495878    0.0881872
H -1.96643     4.01539   0.931622  -0.219494   0.108959   -0.258158 
H  0.440033   -2.0146    0.0834187  0.549009  -0.0456254   0.465974 
H -0.0574858  -3.50523  -1.68735    0.136571  -0.868035    0.0127318
36
Energy=-232.949940969 Properties=species:S:1:pos:R:3:forces:R:3
C  1.0251     2.63577  -4.51892  -0.454262   0.328364    0.0159603 
N -0.325609   2.70252  -3.98708   1.19321    1.1451     -1.79425   
C -1.3342     3.25685  -4.85551   0.270529  -0.467198   -0.519718  
C -0.667264   1.94199  -2.92199  -1.04101   -1.92319     0.788425  
C -0.441519   2.33949  -1.62337  -0.139027   0.176707    0.681456  
C -0.775156   1.54615  -0.539161  0.1831     0.503816    0.0717374 
C -1.43709    0.3336   -0.707374  0.598087   0.577061   -0.188883  
C -1.74881   -0.526016  0.391378 -0.978306  -0.495294    0.356157  
C -1.21625   -0.523145  1.62304   2.16942    0.32298    -0.261529  
C -1.3337    -1.50924   2.67237  -1.62257    0.448961   -0.0247633 
C -0.464258  -1.70674   3.75335  -1.00676   -0.178262   -0.050896  
C -0.896231  -2.48569   4.81623   0.517585  -0.236617    0.136592  
C -2.15345   -3.07223   4.80985   0.625928  -0.381547    0.209902  
N -2.56385   -3.86263   5.94919  -1.10466    0.383725   -0.201935  
O -3.70713   -3.65406   6.32898   0.280759  -0.147018   -0.0763084 
O -1.81805   -4.672     6.44112   0.468498   0.089444   -0.0480115 
C -2.99025   -2.92269   3.71785  -1.1049    -0.221759    0.298058  
C -2.60615   -2.11169   2.68583   0.495145  -0.516336    0.297947  
C -1.67002   -0.075717 -2.03002   0.0954319  0.256143    0.460144  
C -1.2922     0.684889 -3.10229   0.702173   0.327031    0.562487  
H  1.70727    3.18981  -3.89926   0.462378   0.174524    0.58219   
H  0.991246   3.17308  -5.45714   0.191228  -0.202945   -0.388469  
H  1.42069    1.61931  -4.64454  -0.275885   0.0773052  -0.0601364 
H -1.24147    2.95847  -5.9474   -0.055727   0.207239    1.13003   
H -2.27998    2.93407  -4.46201  -0.608101  -0.124308   -0.104678  
H -1.28589    4.33977  -4.76203  -0.0536906  0.278497   -0.319133  
H -0.0683305  3.3199   -1.40638   0.417337   0.257769   -0.169181  
H -0.512079   1.94966   0.438054 -0.290276  -0.335777   -0.129023  
H -2.56865   -1.19692   0.157981  0.198792  -0.329349   -0.0195791 
H -0.387801   0.172899  1.78532  -0.149192  -0.0497638  -0.0273964 
H  0.476658  -1.21848   3.78325   0.586618   0.236731   -0.00579687
H -0.27393   -2.67998   5.69025  -0.0114951  0.218173   -0.311983  
H -3.98588   -3.38204   3.74364   0.458119   0.166611   -0.0345825 
H -3.25672   -1.94814   1.85312  -0.253335  -0.00692554 -0.0597645 
H -2.08199   -1.03706  -2.21334  -0.366512  -0.636447   -0.0136975 
H -1.28457    0.217884 -4.05571  -0.398638   0.0765557  -0.781376  
36
Energy=-232.736881401 Properties=species:S:1:pos:R:3:forces:R:3
C -0.272075  -2.80633    4.89066  -0.226501   0.648185  -0.359091 
N -0.116309  -1.41177    4.51561  -0.0363862 -0.593635   1.66403  
C  0.627894  -0.574112   5.42349   0.602711   0.107752  -0.409742 
C -0.33639   -0.997263   3.24702   0.796121   0.508734  -2.06827  
C -1.59304   -0.695721   2.77236  -0.522602   0.360281  -0.342838 
C -1.81249   -0.292137   1.46654  -0.328679   0.143489   0.184559 
C -0.754637  -0.0891318  0.585362  0.187632  -0.111773   0.746234 
C -0.89429    0.350076  -0.767873 -0.227204   0.235085  -0.646119 
C -2.0556     0.64444   -1.3723    0.544537  -1.77216    1.48259  
C -2.177      0.884485  -2.77773  -0.722179   1.17823   -1.14925  
C -2.11367   -0.0388587 -3.82981  -0.241764   1.13224    0.275241 
C -2.37832    0.405053  -5.11666   0.0171668 -0.161502  -0.507316 
C -2.68439    1.73488   -5.36677  -0.172118  -0.342909   0.212262 
N -2.99943    2.156     -6.71378   0.968184   0.437022  -0.650596 
O -2.0501     2.59832   -7.34462  -0.426113  -0.160813   0.255728 
O -4.1216     2.06335   -7.14441  -0.102391  -0.169355   0.340793 
C -2.69241    2.65742   -4.33531  -0.60157    0.861845  -0.561901 
C -2.4911     2.22921   -3.05219   0.348925  -0.583991  -0.249079 
C  0.528939  -0.394789   1.06517  -0.558099  -0.0362485  0.0831299
C  0.739217  -0.844316   2.33981  -0.857874  -0.427006  -0.0103327
H  0.686761  -3.26413    5.05598   0.741484  -0.243935   0.314299 
H -0.690891  -3.32173    4.0368   -0.452343  -0.12352   -0.0145634
H -0.882138  -2.94769    5.79249  -0.0368421  0.145165  -0.22804  
H  1.10053    0.354116   4.97087  -0.714387  -1.25027    0.265064 
H -0.0713381 -0.297708   6.19043  -0.176192   0.597375   0.679611 
H  1.39548   -1.19561    5.87992   0.449437   0.179399   0.168922 
H -2.44022   -0.688103   3.42791  -0.197069  -0.375827   0.317344 
H -2.85364   -0.120003   1.19571   0.366374   0.0778692 -0.152124 
H  0.0399701  0.46058   -1.30794  -0.0974888 -0.0599472 -0.113243 
H -2.95844    0.50226   -0.770798  0.0997609  0.308606  -0.461473 
H -1.92987   -1.06494   -3.63486   0.223867  -0.566946   0.10473  
H -2.34896   -0.257754  -5.98195  -0.0176188 -0.0541305  0.413352 
H -2.95386    3.69956   -4.55562   0.188892  -0.430338   0.145155 
H -2.53679    2.91903   -2.23643  -0.0249768  0.232646   0.226032 
H  1.35728   -0.35151    0.402223  0.506999   0.164448  -0.491457 
H  1.68544   -1.27354    2.55798   0.698307   0.145927   0.536365 
36
Energy=-231.941097369 Properties=species:S:1:pos:R:3:forces:R:3
C -1.9909     -0.696426   5.67393  -0.0419078  0.462412   -0.356536 
N -2.36424     0.331874   4.71786  -0.87312   -0.0460457   1.47813  
C -2.53946     1.67649    5.20886   0.563064   0.330629   -0.298675 
C -2.21408     0.116221   3.39102   1.17426    0.177057   -1.9263   
C -3.14979    -0.556736   2.63804  -0.346338   0.086634   -0.605271 
C -2.97893    -0.791589   1.28458  -0.13845   -0.303131   -0.981751 
C -1.88267    -0.281801   0.595345  3.06787    0.750138   -0.0823033
C -1.18505    -0.494755  -0.722911 -3.41624   -1.10085    -0.202425 
C -0.43768     0.258291  -1.54449  -1.52291    0.448716    2.365    
C -0.350681    0.0385105 -2.95109   1.27909   -0.191412   -1.09167  
C -1.41451    -0.082801  -3.85497   1.09034    0.0654342  -0.0136961
C -1.12438    -0.213385  -5.20473  -0.294219  -0.190934   -0.354886 
C  0.187201   -0.23973   -5.65608  -0.415903  -0.494716    0.100418 
N  0.443107   -0.366613  -7.07362   0.673894   0.841227   -0.344913 
O  0.952557    0.614854  -7.59516  -0.19185   -0.418839    0.240384 
O  0.184158   -1.39101   -7.654    -0.290712  -0.154025    0.225347 
C  1.2381     -0.175737  -4.75799   0.904858   0.434738   -0.735149 
C  0.973232    0.0112937 -3.42939  -0.604499  -0.135996   -0.149466 
C -0.925953    0.405762   1.35899  -0.667176   0.135325    1.14684  
C -1.07002     0.591491   2.70649  -0.423847  -0.634661    0.189115 
H -2.06685    -0.309953   6.6745   -0.320372   0.211134    0.408971 
H -0.93852    -0.897344   5.52481   0.46481   -0.632113   -0.0635463
H -2.59427    -1.61153    5.61065   0.14683    0.255099   -0.251833 
H -2.56258     2.4952     4.42207   0.0886214 -1.31497     0.752417 
H -3.46556     1.65851    5.7525   -0.677713   0.508378    0.322728 
H -1.7387      1.86862    5.91996   0.214402   0.555595    0.108942 
H -4.0864     -0.854396   3.06431  -0.107095  -0.282798    0.362002 
H -3.76789    -1.36893    0.803731  0.317253   0.148953   -0.235118 
H -1.64907    -1.40257   -1.09344   0.251105  -0.226843   -0.887114 
H -0.00706827  1.16344   -1.10584   0.0701687 -0.141229   -0.51718  
H -2.41756    -0.0120986 -3.51805  -0.569224  -0.0679071   0.225678 
H -1.90134    -0.310428  -5.96356   0.0197966  0.0946779   0.394287 
H  2.266      -0.181389  -5.14054  -0.438565  -0.0762853   0.216869 
H  1.77206     0.107222  -2.72506   0.272902   0.00360329  0.181492 
H -0.0248088   0.727598   0.898698  0.463254   0.21969    -0.176566 
H -0.214931    0.905492   3.25185   0.277617   0.683314    0.555768 
36
Energy=-232.878044691 Properties=species:S:1:pos:R:3:forces:R:3
C -6.64314  -1.70202  -0.877007   0.198309   0.186503    0.54979  
N -5.97445  -0.915187  0.145288  -1.88526    1.03491    -0.781266 
C -6.68158  -0.654823  1.37486    0.419025  -0.0903694   0.156385 
C -4.63576  -0.730983  0.0858054  2.18917   -0.548067    0.688431 
C -4.05555   0.253308 -0.682263   0.424333   0.457814   -0.106508 
C -2.68348   0.422027 -0.754066   0.308047   0.512503   -0.0187972
C -1.81922  -0.348051  0.0184342 -0.506009  -0.515441    0.566668 
C -0.386289 -0.274898  0.147605   0.706244   0.459609   -0.63952  
C  0.310101  0.861172 -0.0105351 -1.50538    0.570931   -0.221718 
C  1.71716   1.04815  -0.0539356  1.01732   -0.352511   -0.0295591
C  2.55808   0.167862  0.639902   0.815728   0.73468    -0.81126  
C  3.92968   0.306129  0.489344   0.384364  -0.344073    0.2734   
C  4.46511   1.3008   -0.316014  -0.172576  -0.359199   -0.0644494
N  5.89838   1.38861  -0.486672   0.515689   0.827195    0.764232 
O  6.44817   2.20525   0.238344  -0.193601  -0.312192   -0.341296 
O  6.46989   0.695531 -1.2906    -0.337478  -0.188102   -0.0770245
C  3.63604   2.2046   -0.957003   0.657271   0.351912   -0.752686 
C  2.2802    2.0497   -0.867661  -0.459225  -0.253691    0.75479  
C -2.4064   -1.35282   0.803832  -0.358078   0.184753   -0.548824 
C -3.75917  -1.55325   0.833345  -0.122681   0.282494   -0.886844 
H -7.68906  -1.45367  -0.902529  -0.521766   0.378289   -0.121413 
H -6.60235  -2.73164  -0.547857   0.134763  -0.799961   -0.352054 
H -6.2347   -1.58034  -1.88885    0.177197   0.0414281   0.534942 
H -6.39521   0.300754  1.91774   -0.0815586 -1.08996    -0.91942  
H -7.71814  -0.625916  1.09518   -0.604138   0.2806      0.205917 
H -6.53652  -1.51098   2.03041   -0.0724    -0.0380761   0.691826 
H -4.6575    0.977738 -1.19256   -0.37443   -0.0586803  -0.358305 
H -2.34041   1.20839  -1.42557    0.267331  -0.241153    0.262884 
H  0.13623  -1.21198   0.307525  -0.110876   0.0630684   0.0842582
H -0.281327  1.76679  -0.175497   0.139882  -0.180692   -0.106757 
H  2.15065  -0.624238  1.2154    -0.171521  -0.319465    0.442938 
H  4.64261  -0.344079  0.997149  -0.376071  -0.00707238 -0.075633 
H  4.0824    2.97151  -1.60165   -0.275601  -0.287765    0.322453 
H  1.6228    2.71101  -1.39103   -0.192307   0.228607   -0.184952 
H -1.78416  -2.03045   1.33406    0.469812  -0.33105     0.410809 
H -4.11057  -2.46234   1.25435   -0.503521  -0.277776    0.688562 
36
Energy=-232.285680034 Properties=species:S:1:pos:R:3:forces:R:3
C -6.4803    1.58462    0.936271 -0.0794314 -0.343422    -0.36719  
N -6.05314   0.368854   0.26452  -2.13623    0.882441     0.508366 
C -7.00594  -0.282467  -0.599985  0.285401   0.528335    -0.569134 
C -4.73366   0.0946959  0.148859  2.09711   -0.113671    -1.29272  
C -4.01713  -0.536287   1.14075   0.171323  -0.672083     0.0845003
C -2.66227  -0.794627   1.02329   0.0680778 -0.258706     0.162636 
C -1.96955  -0.501802  -0.147664 -0.796365   1.96338      1.17158  
C -0.51654  -0.501664  -0.199708  1.60945   -1.25784     -0.541954 
C  0.486738  0.238415   0.296616 -2.6725     1.20802      0.279797 
C  1.91428   0.216823   0.151986  0.971962  -1.62964     -0.745438 
C  2.71702  -0.180621   1.22953   0.508577   0.170321    -1.12083  
C  4.05274  -0.465926   0.989717  0.381913  -0.0639148    0.41021  
C  4.59307  -0.347935  -0.282601 -0.117996  -0.301486     0.304546 
N  5.97933  -0.697487  -0.500282  0.53209    1.00032     -0.330528 
O  6.68596   0.235421  -0.85409  -0.236125  -0.387426     0.0185913
O  6.37063  -1.8256    -0.334301 -0.348874  -0.129881     0.211406 
C  3.8137    0.0978763 -1.33564   0.713867  -0.146479    -0.785226 
C  2.48124   0.328752  -1.13187  -0.376637   0.221862     0.766943 
C -2.69629   0.141253  -1.16232   0.315476  -0.294416     0.536264 
C -4.02309   0.443869  -1.02439  -0.0058911 -0.085108     0.991886 
H -6.56178   1.4234     1.99629   0.213545  -0.0891747    0.775183 
H -7.4917    1.76202    0.596097 -0.103916   0.570912    -0.119926 
H -5.83424   2.45632    0.768376 -0.0965887 -0.217414    -0.203624 
H -6.80601  -0.186863  -1.71387  -0.11563   -0.0243737    1.02108  
H -7.00486  -1.31676   -0.310561 -0.0992318 -0.751924    -0.256452 
H -7.98457   0.129507  -0.362594 -0.0611968 -0.11545     -0.307337 
H -4.50751  -0.921968   2.01156  -0.306933   0.225732     0.349598 
H -2.19555  -1.26294    1.88922   0.242116   0.14645     -0.390635 
H -0.297508 -1.40993   -0.750897  0.924791  -0.158932    -0.278209 
H  0.193011  1.1449     0.834336 -0.269633  -0.125344     0.230644 
H  2.29481  -0.320226   2.19227  -0.217283  -0.00646326   0.559613 
H  4.73458  -0.782078   1.77969  -0.395299   0.000120124 -0.0545633
H  4.25929   0.166706  -2.33548  -0.238437   0.0543004    0.449559 
H  1.85279   0.631473  -1.94232  -0.207135   0.0312035   -0.273496 
H -2.19074   0.474323  -2.03468   0.445407   0.143105    -0.564246 
H -4.44431   1.1276    -1.71885  -0.599776   0.0266582   -0.630888 
36
Energy=-232.739105665 Properties=species:S:1:pos:R:3:forces:R:3
C  2.75928    3.26286   -2.43639   -0.260604  -0.644036  -0.00571682
N  2.92306    2.0778    -1.61274    2.20364    1.25441   -1.47829   
C  4.24745    1.87624   -1.07967   -0.11425    0.691506   0.33565   
C  1.85829    1.4314    -1.08548   -1.39421   -0.246089   1.7694    
C  1.13972    0.489852  -1.78729   -0.160872  -0.642638  -0.142492  
C  0.0383794 -0.152189  -1.24781    0.124282  -0.11464   -0.377287  
C -0.349536   0.0633353  0.0712084  0.085113   0.798216  -1.33968   
C -1.5639    -0.498382   0.589505  -0.690023  -1.0362     1.30255   
C -2.76064   -0.704111   0.018438   0.473268   1.52981   -1.63713   
C -4.03784   -1.15093    0.513516   0.561697  -1.11365    1.40406   
C -4.85612   -2.01907   -0.22147   -0.155276   0.243875   1.1071    
C -5.89837   -2.65852    0.432648  -0.462417  -0.174423  -0.263981  
C -6.14131   -2.43701    1.78045   -0.197284   0.379336  -0.404544  
N -7.2326    -3.12816    2.43016    0.263086  -0.955121   0.599406  
O -6.94898   -4.21712    2.90823   -0.115964   0.498795  -0.30227   
O -8.32235   -2.61683    2.49553    0.0565288  0.268536  -0.19659   
C -5.3676    -1.53751    2.49273   -0.341805  -0.232423   1.01444   
C -4.29989   -0.940985   1.88082   -0.0909302  0.034642  -0.653553  
C  0.380715   1.02232    0.791128  -0.281654  -0.51819   -0.30471   
C  1.43638    1.69495    0.239612  -0.369465  -0.147903  -0.887039  
H  2.52       4.12255   -1.83643    0.0452465  0.726635   0.532104  
H  1.88876    3.09652   -3.05658   -0.0752981 -0.0283025 -0.523387  
H  3.6489     3.49701   -3.03573   -0.273645  -0.381418   0.154987  
H  4.6928     2.77531   -0.54751   -0.490104  -0.793705  -0.487292  
H  4.17613    1.04378   -0.404788   0.221534  -0.272529   0.496485  
H  4.88861    1.58074   -1.90754    0.360376   0.146777  -0.0421956 
H  1.46127    0.163567  -2.75563    0.117147   0.264251  -0.442011  
H -0.473171  -0.847828  -1.91217   -0.0907324  0.0636016  0.476485  
H -1.37051   -0.87094    1.58977   -0.476538  -0.0193226  0.364677  
H -2.88822   -0.29419   -0.987956   0.355971  -0.215458  -0.159242  
H -4.64155   -2.22862   -1.23866    0.0765949 -0.0812245 -0.59935   
H -6.57308   -3.3479    -0.0757287  0.359968   0.171549  -0.0858351 
H -5.56851   -1.39217    3.56112    0.0902789  0.0398796 -0.492658  
H -3.66363   -0.276574   2.42592    0.189171   0.168585   0.18329   
H  0.0632974  1.29453    1.76717   -0.260829   0.0568852  0.685825  
H  1.78725    2.55792    0.748863   0.718004   0.279972   0.398799  
36
Energy=-233.052147106 Properties=species:S:1:pos:R:3:forces:R:3
C -4.15577   -4.62094  -1.42816     0.0830383  0.601525   0.26376   
N -3.77228   -4.11401  -0.122202   -1.84385   -2.15187   -0.348079  
C -3.8915    -5.04231   0.974822    0.837885  -0.322689  -0.121244  
C -3.0128    -3.00246   0.00900035  2.04877    0.898514   0.235491  
C -3.54631   -1.73338  -0.00429342 -0.180695   0.616758   0.262767  
C -2.75982   -0.599952  0.109652   -0.442602   0.0374454  0.00689232
C -1.38857   -0.69086   0.329048   -0.87487   -0.395677  -0.623943  
C -0.552442   0.468755  0.37806     0.725858   0.351006   0.601665  
C -0.761862   1.68389  -0.151286   -0.481536  -2.16629   -0.65453   
C  0.195785   2.74037  -0.0975422   0.07301    1.43311    0.108192  
C  1.52564    2.70494  -0.537648   -0.563049   0.861305   0.420851  
C  2.27443    3.8705   -0.475704    0.51847   -0.154511  -0.100433  
C  1.73101    5.04517   0.0238265   0.0660445  0.241753   0.193299  
N  2.51752    6.25781   0.056922    0.793912  -0.805379  -0.276109  
O  3.705      6.12442  -0.201763   -0.27055    0.209474   0.0704631 
O  1.99061    7.30904   0.322621   -0.340101   0.136211   0.114771  
C  0.435442   5.06605   0.509748   -0.509366   0.976409  -0.0120531 
C -0.337584   3.94283   0.404316    0.482999  -0.216863  -0.0753431 
C -0.839994  -1.98316   0.343979   -0.323408   0.486585   0.0439947 
C -1.611     -3.1008    0.178287   -0.634888   0.53441   -0.520836  
H -3.31987   -5.07441  -1.93006     0.633427  -0.571781  -0.330851  
H -4.42019   -3.76337  -2.03213    -0.440554   0.164202  -0.244054  
H -4.97079   -5.3552   -1.38265     0.155396   0.468703   0.134121  
H -2.91249   -5.42397   1.40579    -0.872786   0.371113  -0.472791  
H -4.45517   -4.52999   1.732      -0.114091   0.0775097  0.820745  
H -4.49115   -5.87822   0.62061     0.195067  -0.142523   0.19969   
H -4.60688   -1.58394  -0.0244558  -0.37962   -0.17782   -0.324269  
H -3.29034    0.349497  0.0458076   0.428158  -0.0847943  0.148838  
H  0.315981   0.293669  1.00409     0.319341   0.244339  -0.176891  
H -1.65256    1.78641  -0.778411    0.236767   0.377702   0.323276  
H  1.92715    1.82203  -0.966447    0.250713  -0.541382  -0.144546  
H  3.31375    3.9164   -0.802236   -0.31834   -0.183433  -0.0330643 
H  0.0227136  6.01081   0.883954    0.21777   -0.443201  -0.088908  
H -1.35485    3.9513    0.733724   -0.313976   0.0240438  0.117829  
H  0.21322   -2.1017    0.408769    0.717751   0.0323528  0.135236  
H -1.11152   -4.01356  -0.0327732   0.119908  -0.786253   0.346064  
36
Energy=-232.502617764 Properties=species:S:1:pos:R:3:forces:R:3
C -6.52125   1.80964  -0.371489   0.392009  -0.0938826  0.444761 
N -6.05162   0.472159 -0.0547334 -3.29255    1.29449    0.325344 
C -7.02936  -0.573956 -0.222453  -0.260388  -0.0195126 -0.133596 
C -4.73156   0.189688  0.0302529  1.79993   -0.872502  -0.968397 
C -4.00139   0.394333  1.17933    0.188183  -0.391424   0.539367 
C -2.64607   0.122234  1.25188   -0.0387679  0.0134977  0.314626 
C -1.96661  -0.455059  0.183334  -0.724246   2.10184   -0.0888371
C -0.51852  -0.51178   0.149489   1.01085   -1.47983    0.413067 
C  0.484964  0.378916  0.132027  -1.34839    1.63695   -1.19497  
C  1.90202   0.208072 -0.0926502 -0.0926793 -1.28516    1.29605  
C  2.85404   1.23582  -0.122125   0.162953  -0.989897   0.157917 
C  4.19518   0.898663 -0.0185457  0.142325   0.502676  -0.163535 
C  4.59407  -0.425102  0.0963598  0.434253   0.626461   0.0405902
N  6.00228  -0.722422  0.238147  -0.462379  -1.10526   -0.495386 
O  6.30717  -1.86475  -0.0732172  0.178885   0.214547   0.172959 
O  6.78323   0.112242  0.621238  -0.14845    0.417586   0.0717499
C  3.65738  -1.44341   0.0696008  0.345758  -0.999157   0.28526  
C  2.32717  -1.12885   0.0263746  0.489854   0.355351  -0.468392 
C -2.70729  -0.666192 -0.990561   0.361373   0.0726556  0.567565 
C -4.03464  -0.347684 -1.0783     0.0188202  0.621257   0.777626 
H -5.97822   2.23321  -1.19731    0.287033   0.170183  -0.765997 
H -6.27566   2.43021   0.479797  -0.320851   0.548841   0.377863 
H -7.59281   1.84627  -0.607888   0.4697    -0.158879   0.300427 
H -8.10223  -0.20976  -0.301026   1.50483   -0.27279    0.183758 
H -6.74919  -1.09777  -1.11724   -0.407299  -0.761879  -0.745119 
H -6.93286  -1.26462   0.612685  -0.251147  -0.150192   0.171344 
H -4.48082   0.699914  2.08725   -0.307289   0.395629   0.111026 
H -2.16798   0.361981  2.20106    0.229668  -0.17564   -0.393727 
H -0.300467 -1.57084   0.236534   0.627463  -0.265627  -0.273618 
H  0.19235   1.42865   0.0341372 -0.150905  -0.0610443  0.23719  
H  2.54909   2.25084  -0.158845  -0.172764   0.605098  -0.107528 
H  4.98918   1.64585  -0.0325149 -0.361203  -0.0415521  0.067868 
H  3.99605  -2.48085   0.17907   -0.1393     0.471157  -0.103442 
H  1.58627  -1.89954   0.0491531 -0.0143315 -0.243333   0.0420937
H -2.21237  -1.0116   -1.86421    0.437273  -0.277352  -0.51648  
H -4.46699  -0.312851 -2.04734   -0.588226  -0.403316  -0.479425 
36
Energy=-233.033275827 Properties=species:S:1:pos:R:3:forces:R:3
C -1.85757     0.908883   5.61081  -0.165039    0.0687509 -0.617813 
N -2.45132     1.53561    4.44251  -0.561983    0.291174   1.60647  
C -3.17092     2.76866    4.64626   0.431286    0.475216  -0.359621 
C -2.06273     1.183      3.19582   1.20634     0.365848  -1.77756  
C -2.5776      0.0873872  2.54012  -0.241115   -0.456068  -0.574724 
C -2.15943    -0.278936   1.27239  -0.459451   -0.254573   0.0759128
C -1.251       0.497005   0.558673 -0.182356    0.288901   0.272938 
C -0.788925    0.215734  -0.765164  0.249057    0.0337811 -0.547825 
C -1.21861    -0.798577  -1.53143  -0.358563   -2.01795    0.864673 
C -0.657535   -1.37688   -2.73091  -0.227688    1.76476   -0.444421 
C -1.12684    -2.51975   -3.39201   0.577847    0.705485  -0.533211 
C -0.69603    -2.75804   -4.68843  -0.177487   -0.583775   0.0390131
C  0.191498   -1.89732   -5.3178    0.379967   -0.121007  -0.276766 
N  0.614126   -2.15085   -6.67694  -0.906245   -0.710594   0.279079 
O  0.00673764 -3.03429   -7.26468   0.233124    0.177058  -0.0136599
O  1.50682    -1.49939   -7.1586    0.296995    0.324742   0.0390058
C  0.69776    -0.799013  -4.64513   0.491822    0.827131  -0.418822 
C  0.241324   -0.514909  -3.38765   0.276492   -0.637074  -0.240048 
C -0.723581    1.61574    1.22309  -0.251503   -0.409217   0.137034 
C -1.09815     1.94692    2.49629  -0.116017   -0.888293   0.151497 
H -1.7549      1.62747    6.40414  -0.168171    0.392186   0.417571 
H -0.84652     0.631058   5.34492   0.265006   -0.542359  -0.0027021
H -2.42931     0.0527609  5.99243   0.0932948   0.0441114 -0.196885 
H -3.24397     3.45729    3.74608   0.266959   -1.07783    0.936036 
H -4.15224     2.4736     4.96792  -0.879845    0.286216   0.0834197
H -2.6912      3.28893    5.47268  -0.0329703   0.5245     0.0135229
H -3.38388    -0.476809   2.96337  -0.0404922  -0.241996   0.458024 
H -2.60968    -1.18674    0.872198  0.230366    0.326637  -0.135263 
H -0.0436058   0.904813  -1.14778  -0.00181002 -0.0349755  0.170653 
H -1.96472    -1.45851   -1.07871  -0.0152063   0.227398  -0.102218 
H -1.84381    -3.15124   -2.93182  -0.362644   -0.425904   0.290021 
H -1.02135    -3.62576   -5.263    -0.075942    0.218995   0.290075 
H  1.38489    -0.124051  -5.16976  -0.263372   -0.341894   0.243049 
H  0.587152    0.353366  -2.86812   0.127804    0.203089  -0.0696749
H  0.0454935   2.1826     0.759732  0.439004    0.384041  -0.422997 
H -0.497853    2.65189    3.01576  -0.0774638   0.813491   0.366216 
36
Energy=-233.938206847 Properties=species:S:1:pos:R:3:forces:R:3
C  1.75049    -3.58292   -4.42033   0.00999247  1.07082    -0.261686 
N  2.54807    -2.43395   -3.98845  -0.0469735  -0.748987   -0.536463 
C  3.7156     -2.11699   -4.77408  -0.364063   -0.259332   -0.0781016
C  2.18209    -1.68175   -2.92439  -0.465451    0.408424    0.679645 
C  1.51104    -2.22794   -1.81337   0.121269    0.14986     0.0739066
C  1.1489     -1.45665   -0.733058  0.246353    0.401569   -0.789199 
C  1.38609    -0.0743297 -0.741739 -0.076276   -0.351836    0.653133 
C  1.06926     0.7747     0.364396 -0.168473    0.200897    0.478193 
C  0.394882    0.478      1.49439   0.0373933  -0.128432   -0.280191 
C  0.192964    1.36216    2.61815  -0.541316   -0.626449    0.30382  
C  0.155658    2.75406    2.55959   0.457661   -0.216188   -1.71088  
C -0.00621638  3.51065    3.66621  -0.13629     0.306593    0.949561 
C -0.230693    2.89403    4.89898  -0.199538   -0.523512   -0.235174 
N -0.430437    3.68042    6.04715   0.0850082   1.18386     0.196404 
O -0.221503    4.88945    5.93405  -0.12136    -0.571309    0.200932 
O -0.799432    3.1552     7.08073   0.0387315  -0.111978   -0.0384207
C -0.336762    1.50013    4.98922   0.384428    0.404395    0.56458  
C -0.0942396   0.764948   3.86067   0.010791    0.0383658  -0.110951 
C  2.04443     0.474965  -1.83542  -0.332511    0.528998   -0.0726179
C  2.40354    -0.294042  -2.89325   0.359629   -0.454366   -0.754513 
H  1.69663    -3.57688   -5.52513   0.048804    0.00452933  0.407026 
H  0.731392   -3.44584   -4.03408   0.332466   -0.274744   -0.0683191
H  2.18511    -4.51985   -4.10526   0.0432365  -0.337387    0.198888 
H  3.45311    -1.6969    -5.73946  -0.135808    0.290595   -0.287163 
H  4.35788    -1.43754   -4.2413    0.151251    0.252722    0.195185 
H  4.27767    -3.02147   -4.97945   0.128159   -0.331785    0.0744772
H  1.32716    -3.27914   -1.76659  -0.0762844  -0.42574    -0.0858396
H  0.678979   -1.90534    0.108168 -0.226705   -0.274333    0.373181 
H  1.48314     1.75909    0.287271  0.139835    0.4927     -0.0668797
H -0.00921829 -0.522858   1.5941    0.0448203   0.064324    0.191697 
H  0.259352    3.21522    1.57365   0.0647488  -0.00736321  0.402524 
H  0.028527    4.57961    3.63195  -0.0599921   0.338135   -0.0364863
H -0.499854    1.07763    5.98904  -0.0542152   0.0273164  -0.647573 
H -0.11547    -0.299705   3.90426  -0.0315899  -0.536906    0.100473 
H  2.15959     1.54951   -1.91285   0.130054   -0.0707686   0.159334 
H  2.82769     0.17488   -3.76214   0.202214    0.0873039  -0.142505 
36
Energy=-232.173525749 Properties=species:S:1:pos:R:3:forces:R:3
C  5.26408   0.480759   4.28821  -0.873748   -1.24324     0.558526 
N  3.81854   0.601235   4.08411   0.873234    0.219433    0.858883 
C  3.06536   1.10747    5.20569  -0.389771   -0.0894214  -0.613542 
C  3.2525    0.332712   2.88433  -0.183136   -0.171079   -0.950076 
C  3.73706  -0.680516   2.03489  -0.190284    0.282728   -0.0296658
C  3.15088  -0.950825   0.819804 -0.717987    0.669288   -0.358174 
C  2.08017  -0.168356   0.363234 -2.94042     0.140414    0.699994 
C  1.07885  -0.397023  -0.697869  1.76283    -0.862847   -1.91692  
C -0.172542 -0.052022  -1.06486  -1.76031     1.94424     1.91116  
C -1.02215  -0.0945335 -2.27521   3.19312    -1.68746    -0.904518 
C -2.15989   0.546197  -2.76227   0.430669    0.821694    2.60472  
C -2.66526   0.271959  -3.98401   0.0990601  -0.494045   -1.27197  
C -1.99089  -0.612061  -4.82903   0.445658    0.103832    0.805536 
N -2.51226  -0.879928  -6.10702  -0.48068     0.484921   -1.61464  
O -2.7109    0.094336  -6.83472  -0.0193328  -0.620589    0.599732 
O -2.72456  -2.02851   -6.44761   0.236842    0.15575     0.267246 
C -0.770895 -1.17933   -4.43893  -0.755235   -0.669971   -0.656849 
C -0.328775 -0.935383  -3.16694  -0.561954   -0.197042   -0.944683 
C  1.59705   0.836603   1.19264   0.322046    0.843453    0.464023 
C  2.177     1.09191    2.39174   0.360308    0.416603    0.86094  
H  5.50518  -0.595604   4.20556   0.306619    0.344288    0.119826 
H  5.48367   0.79561    5.31739   0.074245    0.0268007  -0.485418 
H  5.85341   1.01901    3.5609   -0.0260176   0.305837   -0.142115 
H  3.21499   0.523558   6.10791   0.326005   -0.190913    0.101492 
H  3.30479   2.13968    5.39345   0.159537    0.581915    0.261133 
H  2.00769   1.04321    4.9746   -0.184998   -0.00531922 -0.0550826
H  4.54152  -1.30529    2.35666   0.34777    -0.153512    0.0892131
H  3.51461  -1.74836    0.218592  0.195506   -0.509032   -0.321763 
H  1.68855  -0.877839  -1.435    -0.00526656 -0.700849   -1.12545  
H -0.791782  0.455995  -0.33451   0.209747    0.267188    0.833608 
H -2.63052   1.28972   -2.11329  -0.0871969  -0.280075   -0.20038  
H -3.57391   0.71564   -4.33408  -0.252571    0.227307   -0.0528759
H -0.298979 -1.87646   -5.14324   0.00037028  0.422167    0.441413 
H  0.569076 -1.39202   -2.81882   0.256348   -0.266473   -0.139181 
H  0.833874  1.5153     0.830915 -0.0331283  -0.25093     0.0929331
H  1.83988   1.93369    2.96838  -0.137875    0.134939    0.212922 
36
Energy=-233.219370077 Properties=species:S:1:pos:R:3:forces:R:3
C  6.08133  -1.17461    2.82741   0.955478   0.242664  -0.876887 
N  5.81082  -0.671423   1.47927   0.843974   0.0858358  1.11618  
C  6.9314   -0.607601   0.572816 -0.632781   0.161946  -0.141203 
C  4.55076  -0.346      1.10736  -1.19277    0.160527  -0.186694 
C  3.61665   0.195327   2.01146   0.193854   0.0295885 -0.496516 
C  2.33983   0.529443   1.62262  -0.363142  -0.230551  -1.18546  
C  1.91207   0.274622   0.311428  0.610152  -0.689265  -0.651007 
C  0.669931  0.520042  -0.407391 -1.74032    0.753631   1.48012  
C -0.410022 -0.265833  -0.596593  0.915752   0.085793   0.332833 
C -1.73168   0.187284  -0.962806 -0.205656  -0.839204  -0.803143 
C -2.03235   1.42363   -1.53137   1.71975    0.315176   0.283712 
C -3.29789   1.7771    -1.84235  -1.03903   -0.0023631 -0.156685 
C -4.33414   0.85577   -1.67601   0.462624  -0.504936   0.0709344
N -5.64834   1.21275   -2.02534  -0.62391    1.00145   -0.60282  
O -5.80247   2.31855   -2.54655  -0.0696337 -0.62336    0.324032 
O -6.55998   0.43468   -1.81598   0.144999  -0.0235272  0.0475525
C -4.06538  -0.44633   -1.23481  -0.719185   0.467984   0.340756 
C -2.78312  -0.74383   -0.860343  0.215343   0.103472   0.0859818
C  2.8254   -0.263     -0.587482 -0.07926   -0.58301   -0.0154354
C  4.08409  -0.583382  -0.197098  1.2451    -0.241364   0.319721 
H  7.11145  -0.869648   3.09078  -0.402866  -0.143652   0.0468596
H  6.05234  -2.27239    2.80324  -0.123907   0.128483   0.246869 
H  5.40555  -0.763339   3.56238  -0.110932  -0.160439   0.0156853
H  7.81331  -0.168435   1.02746   0.0728156 -0.0481003  0.371945 
H  7.16609  -1.58426    0.186696  0.344149  -0.579378  -0.203009 
H  6.67065   0.0319557 -0.263348 -0.120879   0.100949  -0.175427 
H  3.91239   0.41602    3.0139    0.0366213  0.057728   0.35508  
H  1.67007   0.973332   2.31847  -0.411803   0.194482   0.403237 
H  0.545027  1.56994   -0.575843 -0.236652   0.66245   -0.258061 
H -0.302201 -1.32763   -0.407082 -0.118519   0.02859    0.152641 
H -1.19633   2.10206   -1.72193  -0.42008   -0.0615655  0.100615 
H -3.53835   2.74918   -2.21957  -0.0509872  0.290066  -0.177194 
H -4.92547  -1.11707   -1.11191   0.620207   0.146608  -0.147338 
H -2.5526   -1.70889   -0.471296  0.0452018 -0.519982   0.16287  
H  2.49971  -0.555669  -1.57853   0.0217376  0.219842   0.0181128
H  4.7369   -1.08181   -0.890044  0.214552   0.0134315 -0.198862 
36
Energy=-232.814125318 Properties=species:S:1:pos:R:3:forces:R:3
C  4.57119   3.84676    2.90506    0.792358  -0.455759   -0.540884  
N  4.60668   3.11421    1.63814    0.77332    0.774257    0.678613  
C  5.71594   3.38016    0.75516   -0.219344   0.162645    0.204855  
C  3.66087   2.1926     1.34137   -0.904586  -0.824758   -0.0717795 
C  2.32864   2.31482    1.78093    0.400641  -0.00975783 -0.063351  
C  1.37234   1.37619    1.46856    0.796151  -0.54322    -0.50747   
C  1.72243   0.224913   0.748064  -0.64226    2.0117     -0.926438  
C  0.731407 -0.649375   0.150532  -1.07276   -1.52655    -0.210906  
C -0.209998 -0.587938  -0.813667   1.96615    0.806309    0.00575018
C -0.998856 -1.66478   -1.39872   -1.25275   -0.301001    1.3131    
C -0.597651 -2.96982   -1.67825    1.82675    1.21081     0.566935  
C -1.47345  -3.91408   -2.08394   -1.34262   -0.631717   -0.355333  
C -2.83572  -3.61295   -2.14629    0.76403    0.758627    0.845427  
N -3.74239  -4.61828   -2.5262    -1.4135    -1.00534    -1.35232   
O -4.19328  -4.53456   -3.66982    0.339519   0.00484277  0.923108  
O -4.0441   -5.50275   -1.7471     0.364439   0.434657   -0.115153  
C -3.30615  -2.35554   -1.74634   -0.460252  -0.782106   -0.976177  
C -2.38239  -1.40279   -1.41186    0.425164   0.0604352  -0.294514  
C  3.03567   0.0931375  0.312975  -0.206568  -0.885722    0.263822  
C  3.97041   1.02657    0.620047   0.650997   0.691793    0.423201  
H  5.54666   4.35138    3.03675   -0.493711  -0.209549   -0.0490113 
H  4.45793   3.11802    3.7191    -0.208303   0.311971   -0.0620911 
H  3.79482   4.59717    2.91645   -0.281041   0.180742    0.146228  
H  6.64756   3.51685    1.29437    0.169175  -0.220951    0.223205  
H  5.82208   2.58697    0.0357002  0.120742  -0.15569    -0.198019  
H  5.53955   4.30399    0.215137  -0.105058   0.386317   -0.290289  
H  2.02353   3.18555    2.31925   -0.0198107  0.309542    0.301461  
H  0.366158  1.51647    1.7812    -0.546754   0.0675486   0.144266  
H  0.836375 -1.57875    0.6716    -0.240163  -1.11456    -0.0261427 
H -0.310375  0.340524  -1.36397   -0.155499   0.232918    0.152746  
H  0.462823 -3.20405   -1.55164   -0.327328  -0.00258217 -0.201659  
H -1.15786  -4.89859   -2.35996    0.175483  -0.31915    -0.022949  
H -4.38587  -2.17814   -1.83276    0.589288   0.119815    0.29775   
H -2.70181  -0.419714  -1.15231   -0.23809    0.44926     0.167019  
H  3.35705  -0.824846  -0.164447  -0.169469   0.107894   -0.223761  
H  4.99524   0.851184   0.348514   0.145657  -0.0936797  -0.169236  
36
Energy=-232.684248137 Properties=species:S:1:pos:R:3:forces:R:3
C  5.20104   2.06903    3.62477  -0.878682  -0.811708   0.0478387
N  4.99647   0.758169   3.00618   0.811651   0.629395   0.61977  
C  5.85612  -0.309238   3.45609  -0.136748   0.434546   0.163475 
C  4.02427   0.548576   2.08809  -0.989457   0.0605629 -0.73642  
C  3.61068   1.55087    1.18956   0.187239  -0.495122   0.0590855
C  2.6261    1.32646    0.255037 -0.702075  -1.08281    0.0863251
C  1.95608   0.0948724  0.217774  0.235026  -0.530043   1.07167  
C  0.895984 -0.409465  -0.632277 -1.92358    1.36388   -1.98127  
C -0.427925 -0.153729  -0.592794  0.576897   2.17176    0.930758 
C -1.51976  -0.166115  -1.58213   1.02145   -2.64938   -1.05524  
C -2.05327   0.792568  -2.4415    1.50767    1.1864     1.71468  
C -2.95915   0.47452   -3.39096  -0.709375  -0.735275  -0.640514 
C -3.31605  -0.861387  -3.58669   0.753273   0.411311   0.234704 
N -4.23238  -1.17215   -4.60707  -0.977834  -1.20879   -0.389669 
O -4.79059  -2.26591   -4.5056    0.249347   0.596044  -0.23144  
O -4.44417  -0.390345  -5.51494   0.185505   0.0231748  0.347522 
C -2.70738  -1.87797   -2.8394   -1.19963   -0.118389  -0.314931 
C -1.84988  -1.51094   -1.83794  -0.456168   0.104995  -0.236247 
C  2.35435  -0.899603   1.10302  -0.277416   0.0136348  0.319089 
C  3.33034  -0.671713   2.01672   0.965914   0.153012   0.832002 
H  5.08655   1.96474    4.72      0.0842683  0.0343436 -0.293695 
H  4.40047   2.72962    3.26523   0.468911  -0.067099   0.187758 
H  6.1835    2.46814    3.42111   0.258206   0.180565  -0.194596 
H  5.62651  -0.614655   4.47164  -0.214224  -0.192821   0.338104 
H  5.78731  -1.15531    2.79468  -0.0905617 -0.254882  -0.216087 
H  6.88686   0.02791    3.46634   0.312109   0.198125  -0.105736 
H  4.10881   2.49576    1.18012   0.179953   0.35506    0.0140767
H  2.36348   2.09028   -0.43593  -0.203886   0.4439    -0.360264 
H  1.28094  -0.852631  -1.52764   0.0939621 -0.36349   -0.642676 
H -0.825855  0.31587    0.299441  0.317798   0.304033   0.455246 
H -1.70443   1.82163   -2.3197   -0.265318  -0.232079  -0.0412052
H -3.41712   1.21829   -4.00911  -0.0746161  0.260263  -0.215083 
H -3.04241  -2.90528   -3.03207   0.424314   0.447714   0.114907 
H -1.40842  -2.25524   -1.21586   0.196733  -0.426856   0.19751  
H  1.7965   -1.82664    1.16064   0.125431   0.0126971 -0.18247  
H  3.55187  -1.42844    2.74682   0.143917  -0.216669   0.103017 
36
Energy=-232.859006443 Properties=species:S:1:pos:R:3:forces:R:3
C  4.11187    3.24544  -3.88408    0.0974527  0.965942   0.578642 
N  3.56912    3.44453  -2.53899    1.14565    0.372468  -1.01565  
C  3.84417    4.71278  -1.90846   -0.782526  -0.21178    0.205539 
C  2.81586    2.48563  -1.95154   -0.672502  -0.86974    0.350338 
C  3.03726    1.11329  -2.17659   -0.120639   0.296522   0.0799333
C  2.27061    0.145355 -1.56959   -0.408289   0.834757   0.421559 
C  1.1925     0.510177 -0.75002    1.94347   -0.274613   0.758663 
C  0.522562  -0.453802  0.0923743 -1.37831   -1.37531    0.774251 
C  0.890242  -1.36809   1.01356    2.06809   -0.252859  -1.18354  
C  0.184025  -2.41108   1.76276   -1.85862    1.57262    0.435173 
C  0.321316  -3.79274   1.88271    1.94117    0.803348  -1.37982  
C -0.575307  -4.54283   2.55849   -0.885974  -0.170869   0.686307 
C -1.62739   -3.92128   3.23461    0.648361   0.158658  -0.318718 
N -2.53118   -4.72243   3.95488   -1.1431     0.272893   0.997125 
O -3.19018   -4.138     4.81648    0.239155  -0.480132  -0.391269 
O -2.64369   -5.90924   3.71168    0.274213   0.239275  -0.0968327
C -1.73305   -2.52462   3.25726   -0.811738  -0.641925   0.209056 
C -0.849496  -1.80313   2.50114   -0.272229  -0.393614   0.0821536
C  0.963373   1.86221  -0.524695  -0.925728  -0.305768  -0.152287 
C  1.72822    2.80952  -1.12215    0.576371   0.674462  -0.542855 
H  4.89547    4.00968  -4.04355   -0.294247  -0.469886  -0.0323861
H  3.31125    3.42868  -4.61345    0.185752  -0.274119  -0.0608074
H  4.55829    2.26942  -4.00282   -0.0414962 -0.146212  -0.154246 
H  4.47851    4.60769  -1.03444    0.343553  -0.155131   0.149542 
H  4.28629    5.40823  -2.60049    0.159535   0.109367  -0.222753 
H  2.90969    5.13557  -1.5561    -0.192619   0.379522   0.0617051
H  3.85838    0.799104 -2.7833     0.242857  -0.112447  -0.286714 
H  2.48761   -0.883053 -1.72806    0.104801  -0.556322  -0.0634779
H -0.522302  -0.37565  -0.127668  -0.977969  -0.297655   0.166976 
H  1.94291   -1.44088   1.26166    0.491856   0.148015  -0.328392 
H  1.19313   -4.25091   1.40783   -0.372917  -0.0168717  0.0124997
H -0.50629   -5.60994   2.59798    0.0831297 -0.328921   0.0224539
H -2.5905    -2.09955   3.7947     0.596307  -0.026994  -0.207023 
H -0.932445  -0.741659  2.45377   -0.133963   0.470669   0.0290233
H  0.0856603  2.17676   0.0272032  0.149714  -0.106472   0.221843 
H  1.46894    3.84536  -1.00146   -0.0185649  0.169131   0.193983 
36
Energy=-232.489504871 Properties=species:S:1:pos:R:3:forces:R:3
C  7.03218   0.0210868 -0.336755    0.281231    0.582161   1.12427   
N  6.02666   0.368156   0.669308    1.12615    -0.717654  -0.111281  
C  6.48955   1.03954    1.85948    -0.585408    0.537664  -0.472394  
C  4.71813   0.0957077  0.456011   -1.0356     -0.230942  -0.401418  
C  4.29448  -1.03532   -0.268062   -0.218397    0.287495   0.278987  
C  2.96166  -1.3078    -0.474078   -0.888544    0.6578     0.453782  
C  1.98022  -0.416843  -0.0157023  -0.901476    1.6323     1.1895    
C  0.512149 -0.437504   0.0995852  -0.822377   -1.93469   -2.07884   
C -0.493234  0.450891  -0.0406038   0.960426    1.74109    1.1853    
C -1.95144   0.356616  -0.174817    0.422977   -2.10912   -1.11535   
C -3.04303   0.936546   0.468864    2.10337     1.06305    0.897198  
C -4.31145   0.55553    0.205831   -0.996614   -0.692952  -0.639735  
C -4.55763  -0.382839  -0.798756    0.915678    0.39126   -0.291826  
N -5.88184  -0.747245  -1.09942    -1.56516    -0.651918   0.547511  
O -6.56059  -1.17263   -0.163187    0.45082     0.427361  -0.56974   
O -6.29961  -0.634546  -2.23656     0.393125   -0.0644743  0.145608  
C -3.50491  -0.896065  -1.56735    -1.03586    -0.33624    0.0584413 
C -2.22857  -0.542208  -1.22281    -0.40613    -0.133092   0.144834  
C  2.38836   0.704357   0.696751    0.578583    0.761364  -0.334121  
C  3.70422   0.961735   0.900692    1.15109     0.339561   0.305452  
H  8.00241  -0.0748203  0.185715   -0.336187   -0.0382673 -0.333232  
H  7.11552   0.853253  -1.04887     0.00544977 -0.291096  -0.119238  
H  6.81443  -0.916405  -0.82634    -0.0485897   0.0370938 -0.179424  
H  5.81567   0.887447   2.6962     -0.120876   -0.298016   0.0373169 
H  7.48385   0.728151   2.12862     0.313569   -0.291503   0.0561784 
H  6.5089    2.10823    1.67584     0.209927    0.565792   0.0547024 
H  5.0138   -1.74269   -0.619136    0.199624   -0.239119  -0.189558  
H  2.67206  -2.19063   -0.990379   -0.160254   -0.518289  -0.342633  
H  0.258173 -1.47574    0.0376193  -0.919166   -0.792752   0.165596  
H -0.24521   1.5054    -0.00264456  0.449034    0.31533    0.00841093
H -2.83222   1.72238    1.19929    -0.19267    -0.328367  -0.0383133 
H -5.14606   0.95405    0.744034   -0.21623     0.191953   0.185575  
H -3.76402  -1.64013   -2.33152     0.355118    0.491388   0.221826  
H -1.40068  -0.953975  -1.75279     0.298736   -0.257687  -0.28024   
H  1.66262   1.45618    0.983097    0.119418   -0.234532   0.162235  
H  3.99088   1.88268    1.37446     0.115217    0.138049   0.27462   
36
Energy=-232.737596655 Properties=species:S:1:pos:R:3:forces:R:3
C  7.11138   0.0687427  0.0901561 -0.160032   1.32078    0.719622 
N  5.98214   0.918544  -0.294525   1.44307   -0.474267  -0.183447 
C  6.30286   2.1812    -0.914112  -0.179577  -0.0827622  0.292791 
C  4.70735   0.48672   -0.15161   -0.995495  -0.496755   0.0332406
C  4.30997  -0.342086   0.915234   0.0662466  0.133255  -0.336952 
C  3.01012  -0.770633   1.05609   -0.480258   0.209307  -0.937533 
C  2.04928  -0.4395     0.0895105 -0.601502   2.47031    0.751629 
C  0.58807  -0.497524   0.228309  -0.472162  -1.85689    0.170489 
C -0.509176  0.28665    0.256933   1.58695    0.147466  -0.952159 
C -1.88957  -0.142672   0.146237  -0.293412   0.134322   1.37517  
C -2.32731  -1.40585   -0.247455   1.96214   -0.0563003 -0.331171 
C -3.63435  -1.7445    -0.23321   -1.41504    0.148102   0.106541 
C -4.57665  -0.844617   0.269397   1.16112    0.28139    0.469747 
N -5.93038  -1.22069    0.322884  -1.92556   -0.314058  -0.795986 
O -6.55475  -1.16206   -0.737732   0.559625  -0.112809   0.782089 
O -6.42492  -1.57678    1.37595    0.404749   0.242483  -0.211242 
C -4.17242   0.386202   0.802349  -1.00152   -0.338157  -0.501451 
C -2.84984   0.723697   0.703249   0.313312  -0.0515797 -0.37801  
C  2.43246   0.374951  -0.969308   0.055134  -0.139007  -0.541105 
C  3.71466   0.798104  -1.09678    1.00415    0.204888  -0.220914 
H  7.36399   0.334078   1.13385    0.267652  -0.30017   -0.160528 
H  7.97036   0.334497  -0.540785  -0.273774  -0.35912    0.132933 
H  6.88611  -0.986608   0.0516154 -0.151994  -0.115244  -0.233047 
H  7.37159   2.32975   -1.02854    0.0552971 -0.278418  -0.0636241
H  5.81692   2.26475   -1.87062   -0.0340152  0.151792  -0.555689 
H  5.94971   2.99059   -0.284536  -0.212753   0.320285   0.190243 
H  5.01187  -0.601936   1.67737    0.342802  -0.133356   0.217043 
H  2.7323   -1.36276    1.89396   -0.173073  -0.277857   0.502205 
H  0.431158 -1.5566     0.228342  -1.01067   -0.904564   0.269505 
H -0.363943  1.36059    0.234104  -0.0291883  0.0617045  0.18132  
H -1.56483  -2.12107   -0.567718  -0.38202    0.179341  -0.0567513
H -3.97852  -2.69099   -0.594825  -0.0387622 -0.348583  -0.0940034
H -4.96344   1.05335    1.16833    0.639452  -0.222283   0.0279173
H -2.51548   1.67384    1.0515     0.0858112  0.485264   0.219694 
H  1.73878   0.571774  -1.778     -0.101449   0.159601   0.239129 
H  3.99992   1.34939   -1.97398   -0.0152434  0.211901  -0.127694 
36
Energy=-232.664483328 Properties=species:S:1:pos:R:3:forces:R:3
C  6.20298  -0.405811   -2.81935   -0.126924   -1.18464    1.24451  
N  5.85535   0.0887638  -1.48502    1.23164    -0.10883   -0.914858 
C  6.91909   0.763601   -0.781746  -0.720315    0.124118   0.299682 
C  4.59916  -0.0109517  -0.991006  -1.25288    -0.127399   0.181169 
C  3.76457  -1.10871    -1.27626    0.213341    0.335866   0.377161 
C  2.49121  -1.20472    -0.763963  -0.425428    1.03424    0.590069 
C  1.96333  -0.164037    0.0141485  0.628073    0.571193  -0.33778  
C  0.679774  0.00957822  0.665021  -2.68924    -1.4332    -0.385306 
C -0.509461  0.361385    0.134315   1.35569     1.28733   -0.663672 
C -1.87202   0.379978    0.662913  -0.258841   -1.68782    0.86252  
C -2.73791   1.40618     1.03623    2.08322     0.954401  -0.990525 
C -3.91732   1.15843     1.6452    -1.21069    -0.834276   0.304445 
C -4.33431  -0.160877    1.83463    0.839177    0.226121  -1.00428  
N -5.58537  -0.403165    2.42899   -1.25383    -0.732757   1.6019   
O -5.55901  -0.906802    3.55319    0.00235056  0.294864  -0.893495 
O -6.61313  -0.122458    1.84143    0.577513    0.0954226  0.0106471
C -3.56246  -1.22741     1.35598   -0.919569    0.0365638  0.976061 
C -2.34067  -0.939692    0.810647  -0.00521449  0.319688   0.158654 
C  2.77784   0.92554     0.298171  -0.201035    0.293945  -0.238826 
C  4.03418   1.00885    -0.205802   1.13595     0.0346615 -0.411114 
H  5.6522   -1.35441    -2.96194    0.38463     0.406609  -0.24426  
H  7.27625  -0.639357   -2.80933   -0.299829    0.165608  -0.254004 
H  5.93778   0.266377   -3.62174    0.0321394   0.391612  -0.101936 
H  7.74165   0.101015   -0.533316   0.196084   -0.327372  -0.211151 
H  7.28312   1.60303    -1.3482     0.315847    0.422001  -0.315649 
H  6.53314   1.13495     0.161297  -0.0188662   0.0642335  0.148937 
H  4.13876  -1.92601    -1.85336    0.0787819  -0.287104  -0.230161 
H  1.8997   -2.06471    -0.964798  -0.366292   -0.456645  -0.158784 
H  0.667907 -0.427684    1.64223   -0.105593    0.0347295  0.763276 
H -0.512593  0.784046   -0.863836   0.300882    0.0064369 -0.31909  
H -2.42533   2.4296      0.811714  -0.105664   -0.234982   0.319501 
H -4.5539    1.94661     1.98957   -0.164777    0.313559   0.0260633
H -3.93933  -2.23997     1.54944    0.343314    0.428352  -0.351847 
H -1.70466  -1.72968     0.483144   0.243577   -0.428653  -0.114054 
H  2.36963   1.78432     0.817579   0.0183393  -0.174437   0.141017 
H  4.60528   1.90473    -0.0445332  0.144444    0.176571   0.135179 
36
Energy=-233.329058396 Properties=species:S:1:pos:R:3:forces:R:3
C  5.55901   3.7314   -0.445556    -0.37049   -0.27595    -1.52263    
N  5.4316    2.32463  -0.833536     0.785818   1.10615    -0.110018   
C  6.5988    1.7187   -1.42689     -0.233908  -0.574053    0.70341    
C  4.30082   1.62476  -0.581574    -0.908646  -0.374478    0.370991   
C  3.02388   2.21612  -0.63364      0.0579207 -0.228902   -0.0717374  
C  1.87932   1.49497  -0.382558     0.735989  -0.460429    0.287489   
C  1.96352   0.148303  0.000244628 -0.283294   0.323461    0.000654996
C  0.82317  -0.674819  0.260276    -1.26235   -0.213201   -0.309436   
C -0.455011 -0.294789  0.464059     0.34549    0.560028   -1.27264    
C -1.66974  -1.09991   0.438294     0.228259  -0.666811    1.72648    
C -1.97749  -2.16509  -0.406034     1.8434     0.847931   -0.771206   
C -3.07967  -2.92378  -0.224803    -1.32243   -0.358062    0.481025   
C -3.89718  -2.70201   0.885521     0.986079   0.392738    0.251447   
N -5.02049  -3.52134   1.09448     -1.6261    -0.663737   -0.520437   
O -5.88603  -3.49921   0.21783      0.70228   -0.0807663   0.515972   
O -5.09884  -4.20139   2.10032      0.196256   0.370838   -0.084812   
C -3.55787  -1.7318    1.83731     -0.991415  -0.385806   -0.260671   
C -2.47531  -0.93461   1.58141     -0.0928305  0.187859   -0.407278   
C  3.21956  -0.443518  0.0582466   -0.121789  -0.301159    0.513625   
C  4.34215   0.273364 -0.197159     0.895827   0.450969   -0.311949   
H  4.84328   4.29676  -1.07135      0.292152   0.199324    0.305345   
H  6.57197   4.06136  -0.713114    -0.39506   -0.00905172  0.36679    
H  5.32772   3.92016   0.592172     0.0731159 -0.156783    0.288336   
H  6.33457   0.964453 -2.16081     -0.240892   0.0307494  -0.220524   
H  7.24313   2.45536  -1.87434      0.0370105  0.284221   -0.23578    
H  7.15933   1.20579  -0.652981     0.526646  -0.218352    0.256425   
H  2.92134   3.23555  -0.935781     0.0244321  0.411156   -0.0472575  
H  0.927271  1.95972  -0.468717    -0.463288   0.272186   -0.0480716  
H  1.01714  -1.72641   0.207477     0.0903192 -0.519467    0.0925045  
H -0.66764   0.767608  0.496557     0.0300849  0.0677565   0.284919   
H -1.28404  -2.36817  -1.22664     -0.331586   0.0428587   0.151637   
H -3.3513   -3.70105  -0.908262    -0.0225149 -0.265639   -0.236258   
H -4.24952  -1.59777   2.67898      0.618773   0.00249557 -0.247606   
H -2.21851  -0.152416  2.25821      0.0849889  0.351832    0.394118   
H  3.32422  -1.45267   0.438471    -0.101447  -0.00921762 -0.185468   
H  5.30227  -0.187697 -0.0545038    0.213195  -0.140691   -0.127395   
36
Energy=-233.496257036 Properties=species:S:1:pos:R:3:forces:R:3
C  6.16713   -0.656803  -2.48349     0.243787   0.278505   0.965034  
N  5.56919   -1.56308   -1.50828     1.34948    0.266727  -0.975957  
C  6.29722   -2.73032   -1.10176     0.359495  -0.061543   0.0980131 
C  4.33429   -1.27937   -1.01169    -1.31759   -0.043964   0.0165356 
C  4.03815   -0.0332445 -0.436013   -0.325613  -0.308052   0.560196  
C  2.75553    0.267575  -0.00902351  1.19957    0.7939     0.111618  
C  1.69727   -0.590253  -0.213806   -0.30727   -0.369307   0.035003  
C  0.35818   -0.240476   0.123546   -0.686502   0.265898   0.362844  
C -0.0973524  0.91552    0.661109    0.939388   0.228614  -0.426857  
C -1.43449    1.27723    0.975471   -0.461034  -0.205515  -0.147554  
C -2.53165    0.43023    0.747737    0.398626  -0.217688   0.285474  
C -3.77921    0.82718    1.12957    -0.815326  -0.326041   0.0729309 
C -3.97337    2.04931    1.7675      0.609635   0.888663  -0.497114  
N -5.27949    2.47169    2.10342     0.34367    0.36872    0.71547   
O -6.20242    1.74501    1.81012    -0.504321   0.0100416 -0.0525529 
O -5.3697     3.53053    2.71514    -0.376879  -0.338773  -0.288442  
C -2.90843    2.97924    1.90922    -0.82207   -0.817138  -0.0162703 
C -1.6759     2.55753    1.49976     0.676785   0.727603   0.0916831 
C  1.97595   -1.85188   -0.764127    0.301124   0.488763  -0.379522  
C  3.25287   -2.18145   -1.15799    -0.153298  -0.391356  -0.237938  
H  5.92359   -1.02294   -3.48005     0.119366   0.1715    -0.1998    
H  7.27563   -0.548971  -2.37585    -0.838774  -0.298649   0.0414546 
H  5.71959    0.329407  -2.29898     0.179291  -0.203129  -0.431925  
H  5.56991   -3.45678   -0.798412   -0.279635  -0.706238   0.0713893 
H  6.97805   -3.18046   -1.8726     -0.68041    0.678336   0.572376  
H  6.85634   -2.46803   -0.18397     0.332415  -0.229669  -0.342239  
H  4.83033    0.640506  -0.151788    0.138488   0.0869257 -0.343252  
H  2.613      1.21833    0.503303   -0.0518531 -0.255647  -0.19865   
H -0.367094  -1.0076    -0.0646636  -0.228833  -0.347883  -0.0740524 
H  0.595667   1.7347     0.826392    0.143973  -0.177971   0.0595863 
H -2.41049   -0.569043   0.345706    0.114375   0.27208   -0.0747068 
H -4.63039    0.162546   0.938729    0.26347    0.442865   0.235157  
H -3.09105    3.96731    2.32962     0.0243375 -0.415073  -0.155836  
H -0.85085    3.27947    1.56906    -0.229241  -0.490662   0.00946647
H  1.15401   -2.49404   -1.02399    -0.0847173 -0.252636   0.158917  
H  3.34281   -3.14545   -1.67939     0.426088   0.487794   0.379519  
36
Energy=-232.75433514 Properties=species:S:1:pos:R:3:forces:R:3
C  5.74076  -2.93319   -1.67783   -0.449484     0.491639  -0.122473  
N  5.67099  -1.61523   -1.05457    0.900072    -0.941731  -1.33727   
C  6.88219  -0.980065  -0.62016    0.0276945    0.595995   0.247377  
C  4.46156  -1.00053   -0.947284  -1.29127      0.447045   0.422509  
C  3.61643  -0.834646  -2.05641   -0.000565856  0.90356    0.250532  
C  2.35551  -0.279744  -1.91468    0.0976026   -0.245532  -1.06784   
C  1.83368   0.0429267 -0.681272  -1.65698     -1.14143    2.27207   
C  0.374116  0.103294  -0.363979   0.743106     1.99632   -0.824955  
C -0.236476  0.523095   0.76905    1.87748      0.0204721 -0.0351451 
C -1.52983   1.07896    0.977019  -1.23078     -0.319458  -0.415477  
C -2.13426   1.96596    0.0709726  0.45475     -0.67634   -0.220531  
C -3.42931   2.34704    0.264325  -0.848249     0.559325  -0.162787  
C -4.16717   1.84515    1.33294    0.682738    -0.432595   0.84551   
N -5.50141   2.26432    1.53936   -0.0124054    0.9429    -0.0570781 
O -6.27729   1.50333    2.07301   -0.161582    -0.0491785  0.0333279 
O -5.74521   3.42041    1.21148   -0.3124      -0.509696   0.00624331
C -3.55593   1.04004    2.3315    -0.708106     0.621249  -0.943759  
C -2.25303   0.692043   2.11701    0.595313    -0.316705   0.819938  
C  2.67143  -0.0908212  0.437875   0.342919    -0.499671  -0.487925  
C  3.9418   -0.604383   0.30871    0.292235     0.0861041  0.462894  
H  6.76349  -3.29542   -1.58149   -0.222354    -0.0951924 -0.0660165 
H  5.42682  -2.95473   -2.75159    0.317922     0.148208   0.644416  
H  5.03831  -3.56335   -1.11533    0.276223    -0.236706  -0.231695  
H  7.00187  -1.27387    0.40361    0.793747    -0.159778   0.905366  
H  7.81653  -1.22498   -1.19233   -1.13746      0.155494   0.23849   
H  6.70609   0.111826  -0.597607   0.31332     -0.380393  -0.285473  
H  3.99459  -0.966811  -3.05731    0.0540825   -0.365599   0.0352375 
H  1.78539  -0.103369  -2.82605   -0.0922353   -0.144577   0.260027  
H -0.21385   0.102085  -1.26077   -0.452341    -0.210058  -0.339875  
H  0.334683  0.582523   1.69041    0.222553    -0.250776   0.0108634 
H -1.62818   2.30106   -0.827056   0.176615    -0.0882715  0.269496  
H -3.88892   3.04727   -0.443552   0.00345187  -0.378674   0.412619  
H -4.1199    0.726499   3.20899    0.165879     0.100652  -0.378712  
H -1.75712   0.101042   2.89899   -0.0970585    0.144421  -0.522741  
H  2.25252   0.0591156  1.4164     0.15534      0.136057   0.10214   
H  4.47193  -0.773701   1.25715    0.180231     0.0929197 -0.73931   
36
Energy=-232.508128667 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78893  -1.016      0.555968  -0.629476  -0.130678  -0.587678  
N  6.08002   0.105427  -0.0523332  1.80349   -0.925339   0.693516  
C  6.82845   1.25667   -0.467553   0.0910445  0.167192  -0.483833  
C  4.7335    0.018949  -0.229727  -1.44725    0.200907   0.174397  
C  4.14377  -1.07285   -0.887101  -0.25815    0.73873   -0.504937  
C  2.76712  -1.18489   -0.987996   0.123413  -0.880239  -0.347225  
C  1.91456  -0.295213  -0.372081  -1.17341    0.8367     2.37836   
C  0.504615 -0.521455   0.0579782 -0.537762   0.385831  -2.21548   
C -0.456652  0.427235   0.151598   2.13836    0.451414  -0.642465  
C -1.87916   0.377937   0.0561076 -1.47043   -1.13474    0.557145  
C -2.57328  -0.0638121 -1.08235    1.0637    -0.193556   0.4321    
C -3.92243  -0.251843  -1.0174    -1.09784   -0.362807  -0.18485   
C -4.61464  -0.0381367  0.171471   0.829666   0.849114   0.387784  
N -6.01868  -0.197365   0.200401  -0.726008   0.411661   0.647655  
O -6.48858  -1.26091   -0.13718   -0.123355   0.0591872 -0.241211  
O -6.65372   0.763671   0.620679   0.133651  -0.627865  -0.23837   
C -3.96652   0.518448   1.30685   -0.872023  -0.400707  -1.10979   
C -2.61883   0.711865   1.20227    0.493598   0.594171   0.610069  
C  2.48305   0.817817   0.268383   0.732556  -0.473955  -0.0470793 
C  3.84945   0.964537   0.343806   0.135082   0.457626   0.182945  
H  7.70005  -0.628318   1.00989   -0.0939323 -0.219758   0.0235201 
H  7.03779  -1.84354   -0.154815  -0.0276202  0.561198   0.31011   
H  6.10691  -1.4251     1.31388    0.41126   -0.0768383 -0.00578277
H  6.29652   2.10944   -0.0952714 -0.0163463  0.883121   0.28984   
H  7.89677   1.30236   -0.125582  -1.14473   -0.371097  -0.28581   
H  6.76205   1.32262   -1.56982    0.511015   0.0494576  0.154783  
H  4.7445   -1.74592   -1.47734    0.18413   -0.137002   0.296092  
H  2.37845  -2.01138   -1.58178   -0.0833261  0.0842851  0.294987  
H  0.176541 -1.53962   -0.0171419 -0.122046  -0.452282   0.0473123 
H -0.169739  1.47378    0.184574   0.466274   0.118899   0.0281554 
H -2.05941  -0.336897  -1.9968     0.137996   0.22533    0.204172  
H -4.4563   -0.587895  -1.91446    0.0916723  0.0923256  0.523796  
H -4.53622   0.76405    2.20212    0.192677  -0.136249  -0.353116  
H -2.11138   1.176      2.05889   -0.0181284 -0.404808  -0.418224  
H  1.84356   1.46681    0.838761   0.0375319  0.199826  -0.0366119 
H  4.19173   1.80665    0.962632   0.264717  -0.439052  -0.534272  
36
Energy=-232.454852716 Properties=species:S:1:pos:R:3:forces:R:3
C  0.531509   0.0658947 -5.7127    0.528088     0.870111  -0.305992  
N  1.12565    1.05192   -4.81516   0.189725    -0.567686  -0.0730846 
C  1.70394    2.28061   -5.28177   0.677996    -0.44238   -1.0969    
C  1.11832    0.785366  -3.48064   0.339984    -0.730975   1.64521   
C -0.0633209  0.446983  -2.80155   0.441512     0.681552   0.358398  
C -0.040286   0.100083  -1.46102  -0.768422    -0.100423   0.25522   
C  1.13828   -0.0251166 -0.758859  1.54679     -0.0585062 -0.585009  
C  1.44586   -0.59445    0.543752 -1.70507      0.577323   2.38183   
C  1.19203    0.100753   1.67736  -0.340098     2.14948   -0.37259   
C  1.25069   -0.137457   3.09742   0.666852    -2.07882   -0.0926201 
C  1.08339    0.7118     4.20368  -0.313066     0.190493  -1.42848   
C  1.0499     0.182216   5.45994  -0.295852    -0.144654   1.04368   
C  1.15128   -1.19238    5.65604   0.723135    -0.644216  -1.02323   
N  1.15344   -1.7457     6.9569   -0.369757     0.866695   0.79806   
O  1.92959   -2.64469    7.19207  -0.141799    -0.297702   0.0923508 
O  0.410276  -1.21109    7.77262   0.362695    -0.445416  -0.166743  
C  1.43709   -2.06781    4.57397  -0.18292      0.635142   0.987374  
C  1.48239   -1.50264    3.33172   0.377365    -0.962151   0.0964452 
C  2.32891    0.333527  -1.41154  -0.536469    -0.375919  -0.707686  
C  2.31879    0.718177  -2.73299   0.400572     0.0393348 -0.286527  
H -0.459944  -0.196883  -5.34602   0.0486329   -0.107704  -0.235805  
H  1.14953   -0.858088  -5.8403   -0.279482     0.609259   0.326579  
H  0.477533   0.56506   -6.68988  -0.301591    -0.378483   0.140049  
H  0.886951   2.94926   -5.46665  -0.45488      0.966267  -0.0137778 
H  2.46668    2.7903    -4.63462  -0.777132    -0.935881  -0.424028  
H  2.12428    2.04228   -6.27689   0.369749     0.435275   0.357708  
H -1.02513    0.622659  -3.2558    0.0254772   -0.270015  -0.231192  
H -1.0006    -0.0698806 -0.975587  0.269381    -0.161641   0.0329942 
H  1.72766   -1.62285    0.657447  0.332464    -0.258854  -0.537322  
H  0.860404   1.13205    1.6059   -0.0972296    0.275462  -0.921304  
H  0.901114   1.77403    4.08834   0.199272    -0.106184  -0.202387  
H  0.928293   0.854847   6.31751  -0.000640643 -0.478909  -0.288235  
H  1.60218   -3.12959    4.75211  -0.0977464    0.396659   0.00964905
H  1.73913   -2.16117    2.49081  -0.296822     0.410275   0.481017  
H  3.26461    0.147775  -0.916145  0.173643     0.221954   0.120389  
H  3.3124     0.867328  -3.17992  -0.714353     0.22124   -0.134043  
36
Energy=-232.498254581 Properties=species:S:1:pos:R:3:forces:R:3
C  6.48854  -2.02603   0.221315  -0.259994  -0.7732     0.507228 
N  5.27206  -2.63652  -0.305387   1.55318   -0.321587  -0.256471 
C  5.36362  -3.83898  -1.08229    0.381684  -0.200972   0.0863721
C  4.07447  -2.03928  -0.0581379 -1.10702    0.978251  -0.131841 
C  3.6671   -1.71291   1.2455    -0.740359  -0.537293  -0.289142 
C  2.48217  -1.03295   1.47246    0.318863  -0.08835    0.916078 
C  1.70124  -0.561209  0.440315  -0.500597   2.03118   -1.77862  
C  0.761673  0.598251  0.519204  -1.36534   -1.47454    0.414074 
C -0.189912  0.966079 -0.37074    2.4102    -0.677655  -0.617516 
C -1.2982    1.86816  -0.264159  -1.02367    0.881589   1.32734  
C -1.39904   3.22785  -0.601961   0.797223  -1.17557   -0.437991 
C -2.5777    3.88486  -0.404855  -1.06689    0.744727   0.0294709
C -3.68947   3.2165    0.100638   0.885026  -1.20875    0.783459 
N -4.89523   3.90727   0.358782  -1.10739    0.617732  -0.851645 
O -4.8994    4.70199   1.27217   -0.141287  -0.0458016  0.0102546
O -5.82901   3.6926   -0.406371   0.481255   0.0680228  0.740728 
C -3.59184   1.8757    0.560695  -0.485435   1.43043   -0.639509 
C -2.39242   1.25286   0.365454   0.115067  -0.725146   0.335398 
C  2.07674  -0.898831 -0.870111   0.686446  -0.0982402  0.436352 
C  3.23146  -1.60806  -1.11075    0.0121154 -0.123083  -0.494968 
H  6.73362  -1.1636   -0.397254   0.252292   0.13548    0.114952 
H  7.35901  -2.72792   0.26127   -0.874174   0.411359  -0.218635 
H  6.25801  -1.72622   1.25278    0.382693   0.22592   -0.255688 
H  4.39036  -4.02322  -1.49164   -0.458445  -0.130674  -0.485919 
H  6.12382  -3.83744  -1.9084    -0.516759   0.170873   0.789725 
H  5.55007  -4.66781  -0.373758   0.347703  -0.0382212 -0.408724 
H  4.17092  -2.13752   2.09882    0.300461   0.175213  -0.0307389
H  2.18547  -0.885165  2.51019    0.0184453  0.213439  -0.2254   
H  0.650365  0.954672  1.52444    0.0577747  0.444105   0.377319 
H -0.140033  0.590946 -1.38831    0.139653  -0.300205  -0.063598 
H -0.589643  3.75875  -1.0897     0.0802657 -0.219075   0.22871  
H -2.64318   4.94865  -0.663114  -0.137926  -0.499496   0.12631  
H -4.44431   1.39192   1.03569    0.307835   0.179618  -0.198707 
H -2.29131   0.228765  0.749782   0.115712   0.448552  -0.342853 
H  1.53972  -0.457794 -1.69021   -0.0352195 -0.174865  -0.145584 
H  3.49307  -1.7212   -2.17283    0.176607  -0.343772   0.649783 
36
Energy=-232.81682987 Properties=species:S:1:pos:R:3:forces:R:3
C  6.12911    2.5205     0.353842  -0.340315   0.0377095 -0.0935611
N  5.03228    3.01527   -0.472577   1.34742   -0.520678   0.76733  
C  5.13927    4.30189   -1.09793    0.182454   0.12608   -0.32165  
C  3.94388    2.21728   -0.647702  -1.46358   -0.4824     0.150531 
C  4.06525    0.887707  -1.08293   -0.474626   0.35847   -0.689341 
C  2.95521    0.0651442 -1.17843    0.988283  -0.289492  -0.552839 
C  1.7063     0.472239  -0.763435  -0.414073  -0.0515915  2.16813  
C  0.734072  -0.59469   -0.44104   -1.05455    0.364142  -0.952987 
C -0.0632657 -0.929121   0.600698   1.71247    1.43801   -0.164029 
C -1.15842   -1.83605    0.611637  -0.620842  -0.57881   -0.477954 
C -1.29302   -2.93781   -0.249198   0.625045   0.359181   0.274472 
C -2.38755   -3.74449   -0.144071  -0.434981  -0.909768  -0.110761 
C -3.3582    -3.50483    0.824768  -0.0663906  1.1414     0.0297379
N -4.50885   -4.32348    0.88072   -0.494746   0.315319   0.663404 
O -4.40076   -5.48786    0.566997  -0.180894  -0.207318  -0.215558 
O -5.53055   -3.78642    1.29446    0.221584  -0.511705  -0.242568 
C -3.3141    -2.33705    1.63303   -0.0988    -1.07358   -0.700744 
C -2.21399   -1.54091    1.4897     0.0761805  0.736546   0.619894 
C  1.55798    1.80591   -0.349287   0.335683  -0.706954   0.43103  
C  2.64466    2.64815   -0.285791  -0.0648619  0.408256   0.0144374
H  7.05596    2.62101   -0.20947    0.23938   -0.0915549  0.227119 
H  6.00649    1.46471    0.703474  -0.12876    0.919239  -0.564653 
H  6.12938    3.16536    1.24328    0.438303  -0.163571   0.0340319
H  4.20923    4.80202   -0.914482  -0.467272   0.754958   0.122453 
H  5.9883     4.95062   -0.753485  -0.745616  -0.959222  -0.19638  
H  5.1807     4.14277   -2.19188    0.393115   0.288911   0.174482 
H  4.98643    0.53655   -1.51928    0.230914   0.0221526  0.341484 
H  3.1075    -0.927176  -1.60133   -0.143731   0.0829245  0.291045 
H  0.515466  -1.05153   -1.38626   -0.272918  -0.895099  -0.362305 
H  0.0949385 -0.455999   1.56495    0.0728076  0.280514  -0.0957746
H -0.513644  -3.21706   -0.948802  -0.0621796  0.307299   0.0756872
H -2.48773   -4.59657   -0.827144  -0.116733   0.295636   0.456379 
H -4.12482   -2.11443    2.32553    0.302693  -0.135636  -0.283473 
H -2.18464   -0.615743   2.08123    0.223772  -0.452547  -0.242806 
H  0.618044   2.11355    0.0718517 -0.211595   0.125858  -0.103606 
H  2.44191    3.63369    0.157908   0.46736   -0.33268   -0.470663 
36
Energy=-232.856217476 Properties=species:S:1:pos:R:3:forces:R:3
C -3.35498  -2.95304     1.32071    0.210681   0.757923   -0.305811   
N -3.02284  -2.46766    -0.0150678 -0.816414   0.222055    0.49121    
C -3.91459  -2.66103    -1.12423    0.22576   -0.879472   -0.297671   
C -1.86763  -1.77169    -0.197248   1.64728    0.449659   -0.158317   
C -1.54438  -0.657098    0.593395   0.108565   0.284691   -0.637147   
C -0.328769 -0.00953601  0.448932  -0.920577   0.334701    0.73904    
C  0.652679 -0.478008   -0.396654  -0.124799  -0.420344   -0.169212   
C  1.94405   0.119132   -0.468067   1.32251    1.27608     0.28666    
C  2.42037   1.17508     0.232585  -2.3215    -0.363104   -0.455882   
C  3.64392   1.90972     0.117013   1.87132   -0.386054   -0.362259   
C  3.95453   3.0202     -0.685097  -1.17789   -0.552695    0.540157   
C  5.20706   3.55728    -0.635398   0.937711   0.638082   -0.0755026  
C  6.17209   3.0352      0.221581  -0.554257  -1.14411     0.286583   
N  7.47383   3.58595     0.244656   0.760909  -0.00472178 -0.79399    
O  7.99896   3.80474     1.31342    0.025294   0.00350495 -0.0330058  
O  7.99724   3.73852    -0.853641  -0.113085   0.257823    0.639066   
C  5.93043   1.8449      0.958963   0.496483   1.44742    -0.4266     
C  4.67183   1.32233     0.872455  -0.0161768 -0.695924    0.337683   
C  0.34059  -1.57567    -1.21516   -0.0623548  0.00497525  0.734531   
C -0.878108 -2.2068     -1.11165   -0.006123  -0.411969   -0.170998   
H -4.0664   -3.77064     1.2116     0.118527   0.0424248   0.206461   
H -3.77197  -2.17179     2.00463    0.0939631 -0.416537   -0.486579   
H -2.40817  -3.30167     1.75538   -0.378544  -0.0976207   0.0738018  
H -4.83225  -2.99765    -0.684526  -0.800902   0.00790362 -0.055186   
H -4.12224  -1.79712    -1.81045    0.543037  -0.571076    0.847511   
H -3.51879  -3.52754    -1.68659   -0.270283   0.368089   -0.502142   
H -2.29803  -0.17653     1.19617   -0.0607837 -0.313356    0.262637   
H -0.176312  0.896605    1.03408    0.0828846 -0.273396   -0.118961   
H  2.60607  -0.327284   -1.18387    0.282164  -0.0829354  -0.392131   
H  1.79932   1.62877     0.99882   -0.317159  -0.0805795  -0.000373028
H  3.20532   3.51762    -1.29017   -0.0295702 -0.328434    0.0313396  
H  5.44212   4.41833    -1.27258    0.0491001 -0.36795     0.406963   
H  6.72223   1.39628     1.55742   -0.275742   0.215545   -0.206025   
H  4.48196   0.381977    1.40761   -0.128907   0.50127    -0.250054   
H  1.12257  -2.01708    -1.80604    0.039955   0.0400583  -0.317414   
H -0.978885 -3.12164    -1.71345   -0.441084   0.538079    0.331616   
36
Energy=-233.04353789 Properties=species:S:1:pos:R:3:forces:R:3
C  2.6771     0.121611   5.3866   -0.106678    0.13435   -0.525243  
N  2.90791    1.19147    4.42088   0.465948   -0.427264   0.814234  
C  3.59706    2.38914    4.80764   0.061542   -0.210408   0.786023  
C  2.45828    1.03229    3.14629  -1.06583    -0.0438889 -1.21184   
C  2.76968   -0.109492   2.39046   0.190325    0.496264  -0.498622  
C  2.23798   -0.293026   1.12495   0.831466   -0.708342   0.53481   
C  1.31146    0.574122   0.588908 -0.203943    0.465228   0.304252  
C  0.670045   0.353856  -0.664064 -0.206736   -0.938589  -1.66252   
C  0.9172    -0.638477  -1.55119   1.6116      0.747908   1.43109   
C  0.432063  -0.867671  -2.87942  -1.65201     0.259583  -0.843154  
C  0.965025  -0.474817  -4.11823   0.528903   -0.238961   1.1948    
C  0.313486  -0.810448  -5.26829  -0.123593   -0.219482  -1.00174   
C -0.858002  -1.56169   -5.2296   -0.623022    0.0316181  1.16873   
N -1.54534   -1.88685   -6.42142   0.235831    0.812636  -0.651178  
O -2.49485   -2.63541   -6.35836  -0.0261813  -0.170091  -0.201905  
O -1.15465   -1.31114   -7.43108  -0.359278   -0.567509   0.0854551 
C -1.48649   -1.87597   -3.99463   0.543785    0.0273979 -1.24273   
C -0.817102  -1.50924   -2.86235  -0.578673   -0.163746   0.567682  
C  1.00575    1.73547    1.31694  -0.0439248  -0.690193   0.311142  
C  1.55587    1.95222    2.55979  -0.231195    0.317418   0.23552   
H  3.26572    0.339121   6.27694  -0.163891   -0.186403  -0.0112756 
H  2.91817   -0.903975   5.00973  -0.00711374  0.895383   0.134788  
H  1.60018    0.15       5.60198   0.144979   -0.278024   0.390749  
H  4.14105    2.73563    3.95161   0.176728    0.498457  -0.517857  
H  2.9679     3.22465    5.2156    0.323778   -0.721635  -0.174474  
H  4.36406    2.07627    5.54083  -0.374152    0.467256   0.0104074 
H  3.56158   -0.772021   2.70066  -0.170529   -0.138918   0.323714  
H  2.58557   -1.15783    0.561007 -0.216413    0.186466   0.118912  
H -0.0852201  1.06685   -0.930782 -0.189776    0.389393  -0.179384  
H  1.64224   -1.40695   -1.30134   0.238992    0.0874719  0.2507    
H  1.92437    0.0234384 -4.19732  -0.18664     0.0845013  0.267456  
H  0.732983  -0.490811  -6.2298   -0.325741   -0.297205   0.361395  
H -2.44825   -2.38701   -3.97934   0.373378    0.176031  -0.0721274 
H -1.30904   -1.71272   -1.90146   0.446589    0.0931986 -0.352459  
H  0.21389    2.37135    0.964705  0.0462079   0.281598  -0.149393  
H  1.16514    2.83119    3.0927    0.635262   -0.451499   0.00404463
36
Energy=-232.543846814 Properties=species:S:1:pos:R:3:forces:R:3
C  1.03841   -4.65558   2.88622  -0.358445  -0.157736   -0.352105 
N  0.0381803 -4.3257    1.87547   0.237921   0.242367    0.527604 
C -1.07936   -5.1846    1.5997    0.477623  -0.528307   -0.615088 
C  0.150653  -3.13496   1.2262    0.410942   1.25376    -1.09416  
C  0.279654  -1.92287   1.92343  -0.581416   0.179563   -0.390467 
C  0.474118  -0.729601  1.248    -0.0406763 -0.348854    1.4371   
C  0.647401  -0.682992 -0.117842  0.460677  -0.0330385   0.429306 
C  1.01082    0.5696   -0.7037    0.139065   1.3323     -1.22519  
C  1.72792    1.62796  -0.25822   0.745823  -0.455714    2.59269  
C  2.10241    2.93479  -0.736448 -1.00655   -0.360653   -2.0045   
C  2.94333    3.92279  -0.198185 -0.252187  -1.49281     0.41939  
C  3.26046    5.01774  -0.946705  0.412713   0.875822   -0.504859 
C  2.78328    5.15343  -2.24752  -0.943951  -0.961126    0.36572  
N  3.09781    6.31341  -2.99145  -0.491563   1.07741    -0.608778 
O  4.10359    6.32162  -3.66541  -0.035209   0.118267    0.146901 
O  2.27188    7.2175   -2.92867   0.677067  -0.420928   -0.11989  
C  1.83995    4.23478  -2.78153   0.903241   1.09193     0.255042 
C  1.52977    3.15962  -1.99892  -0.598483   0.161551   -0.738681 
C  0.496401  -1.87986  -0.836806  0.364188   0.324548    0.368565 
C  0.263916  -3.06876  -0.183548  0.0640819 -0.239136   -0.263216 
H  0.601742  -4.50063   3.87202   0.282967  -0.143736    0.345044 
H  1.99274   -4.07852   2.79553  -1.0695    -0.256583   -0.169671 
H  1.275     -5.7147    2.71525   0.114168   0.141594    0.395004 
H -0.949741  -6.01989   2.25867  -0.346713  -0.568317    0.440794 
H -2.11804   -4.77424   1.71415   1.10098    0.0674638  -0.0575445
H -0.920776  -5.58286   0.579906 -0.627419   0.101807    0.0938411
H  0.0522965 -1.87      2.97595   0.296677  -0.256066    0.134226 
H  0.482684   0.182419  1.84372   0.11766   -0.137672   -0.282835 
H  0.603533   0.640705 -1.69314  -0.0664924  0.123943   -0.682164 
H  2.19553    1.57964   0.720381 -0.169011  -0.848699    0.513414 
H  3.41548    3.80787   0.770696 -0.251729  -0.122035   -0.0147791
H  3.91015    5.78787  -0.513729 -0.262298  -0.320997   -0.342907 
H  1.40614    4.39968  -3.76691   0.196723  -0.0416787   0.338164 
H  0.774031   2.46137  -2.38364   0.542654   0.339135    0.244479 
H  0.726238  -1.88309  -1.88687  -0.185249   0.00612523 -0.246997 
H  0.275211  -3.9608   -0.826496 -0.258284   0.256504    0.666552 
36
Energy=-232.935063819 Properties=species:S:1:pos:R:3:forces:R:3
C  6.27584   1.59795   -2.18097    0.518737   0.193724    0.736712  
N  5.91925   0.875294  -0.964028   1.18183    0.379434   -1.56343   
C  6.95244   0.307945  -0.146346   0.184886   0.0730454   0.382971  
C  4.60203   0.766373  -0.639767  -1.36597   -0.719493    0.140764  
C  3.76885   1.89287   -0.546239  -0.0220603 -0.387125    0.786406  
C  2.4137    1.75785   -0.294734  -0.20677    0.877994   -0.216144  
C  1.80332   0.525002  -0.222273  -0.576065  -2.0058     -0.93952   
C  0.386682  0.127182  -0.387152  -0.345795   1.35952     1.66409   
C -0.291536 -0.564657   0.558464   1.14264    0.16334     0.0633038 
C -1.69655  -0.687879   0.726917  -0.615817  -0.134953   -0.436817  
C -2.62704  -0.0403371 -0.102482   0.434272  -0.303326   -0.231571  
C -3.96052  -0.25558    0.0853811 -0.812027   0.165465   -0.365835  
C -4.40848  -1.13103    1.07086    0.631711   0.148871    1.01523   
N -5.7946   -1.29744    1.29042    0.087472  -0.84258     0.240235  
O -6.55892  -0.697882   0.567769  -0.44946    0.12962     0.00435073
O -6.11526  -2.08281    2.17577   -0.27717    0.436866   -0.333199  
C -3.50479  -1.71177    2.00092   -0.738307   0.433907   -0.81417   
C -2.17825  -1.46112    1.79573    0.604585  -0.359905    0.716154  
C  2.62199  -0.614194  -0.287233   0.603236   0.501859   -0.255157  
C  3.97696  -0.496069  -0.497863   0.257369  -0.418943    0.0186259 
H  5.38051   1.73299   -2.78647    0.192902   0.0599481   0.0214036 
H  7.07064   1.08852   -2.78159   -0.686044   0.110434    0.55541   
H  6.6817    2.56232   -1.846      0.0028035  0.209086   -0.558673  
H  6.67763  -0.715724   0.0128195  0.268498  -0.92112     0.198937  
H  7.99484   0.356437  -0.560349  -1.22693    0.196878    0.194454  
H  6.89846   0.788555   0.848563   0.46033    0.0217526  -0.23237   
H  4.1915    2.883     -0.488933   0.13083   -0.00905346 -0.346326  
H  1.84152   2.67382   -0.152118  -0.060167  -0.259406   -0.165754  
H -0.196616  0.624436  -1.13711    0.0539947  0.252753   -0.368049  
H  0.257687 -1.04585    1.36187    0.260482   0.116399   -0.0862402 
H -2.31805   0.569693  -0.943458   0.0909734 -0.0180616   0.284877  
H -4.67904   0.262102  -0.56144    0.163797  -0.388232    0.377869  
H -3.87566  -2.32419    2.82176    0.1048     0.240477   -0.360067  
H -1.47135  -1.87308    2.52873   -0.163938   0.151597   -0.500327  
H  2.15626  -1.58187   -0.333768   0.0251777 -0.163142    0.187204  
H  4.50767  -1.44771   -0.646119   0.145193   0.708171    0.184654  
36
Energy=-233.956520386 Properties=species:S:1:pos:R:3:forces:R:3
C  4.98027   2.45549   -3.46928   -0.128787   -0.100993  -0.861323 
N  4.73262   1.07115   -3.20946   -0.669662   -0.482859   0.802378 
C  5.68554   0.13269   -3.73195   -0.370415   -0.436022  -0.329126 
C  3.77482   0.724644  -2.26514    1.07287    -0.191966  -0.116318 
C  2.75219   1.60667   -1.88518   -0.116395    0.278018  -0.458977 
C  1.82493   1.27288   -0.941956  -0.275055   -0.798327   0.5067   
C  1.91035   0.0305451 -0.282365  -0.665119    0.265888   0.484751 
C  0.934146 -0.428007   0.680503   0.463086   -0.288181  -0.395166 
C -0.143818  0.242581   1.1021    -0.449163   -0.275945   0.606636 
C -1.15406  -0.323451   1.97682    0.425941   -0.397384   0.138265 
C -1.04906  -1.58186    2.61115    0.412554    0.358928  -0.282531 
C -2.01891  -2.05156    3.45474   -0.485918    0.727039  -0.830213 
C -3.19363  -1.30806    3.59642    0.40798     0.125589   0.295623 
N -4.21068  -1.83729    4.44206   -0.16223    -0.597441  -0.287423 
O -4.01079  -2.90258    5.02263   -0.02973     0.833169  -0.283422 
O -5.26344  -1.23005    4.46459   -0.27146     0.0554822  0.33835  
C -3.342    -0.0536768  2.97473   -0.0829836  -0.995223   0.783525 
C -2.30856   0.4135     2.21186   -0.401997    0.482823  -0.261987 
C  2.96468  -0.812905  -0.583992   0.372082   -0.635169  -0.37751  
C  3.85944  -0.499085  -1.58037    0.478413   -0.13225    0.310495 
H  6.02746   2.63205   -3.70116    0.0844732  -0.0901421 -0.0486939
H  4.71863   3.04328   -2.618     -0.142278    0.503688   0.550836 
H  4.36656   2.75327   -4.32794    0.120413    0.351647  -0.0481518
H  6.57578   0.0487101 -3.10337    0.0893192  -0.0185255 -0.0517875
H  5.22509  -0.856915  -3.85508    0.0769971   0.178613   0.268635 
H  5.95945   0.429203  -4.74877    0.154981    0.204036   0.178969 
H  2.63751   2.54984   -2.38908    0.0515961   0.137545  -0.106927 
H  0.976581  1.89651   -0.68746    0.3389      0.183477  -0.236261 
H  1.09129  -1.45824    1.00606   -0.0645681   0.324683  -0.0628909
H -0.303164  1.27043    0.815566  -0.0903649  -0.0136952 -0.0819156
H -0.172599 -2.18163    2.44805    0.152638   -0.0732007  0.0132657
H -1.96725  -3.01543    3.88509    0.147621   -0.618306   0.472042 
H -4.26171   0.468276   3.17527    0.00395123  0.234439  -0.188516 
H -2.39905   1.36677    1.72095   -0.0930021   0.22917   -0.011097 
H  3.07039  -1.7727    -0.0678053 -0.0557169   0.429721  -0.138099 
H  4.71063  -1.16901   -1.69908   -0.298969    0.241678  -0.292133 
36
Energy=-232.740636975 Properties=species:S:1:pos:R:3:forces:R:3
C  1.00026    4.86756  -3.02033    -0.23522     0.706468   0.085952 
N  1.21572    4.65744  -1.62217     0.297876   -0.446488  -0.204713 
C  1.02248    5.79834  -0.77123    -0.124842   -0.51177    1.02175  
C  1.35461    3.35602  -1.15722    -0.650419    0.605001   0.364053 
C  1.72116    2.29918  -2.00389     0.292216    0.542147  -0.15056  
C  1.83628    1.01785  -1.55018    -0.00170764 -1.30559    1.50898  
C  1.53296    0.718872 -0.206914   -1.02997     0.356716   0.370733 
C  1.5124    -0.532879  0.565785    1.05991    -1.70868   -1.30173  
C  0.61119   -1.52135   0.551947   -0.150964    1.09491    0.190188 
C  0.764799  -2.87442   1.06709     0.708397   -0.74292    1.33431  
C  0.837561  -3.229     2.43309    -0.348811    0.921489  -0.760684 
C  1.05801   -4.51795   2.83667     0.543951   -0.410429  -1.18355  
C  1.33044   -5.48207   1.86245     0.0505884   0.982454  -0.192809 
N  1.6402    -6.79188   2.33175     0.681497   -1.48271   -0.677117 
O  2.80378   -7.18905   2.34625    -1.14122     0.748788   0.0869769
O  0.67502   -7.48455   2.58904     0.171017    0.0374873  0.325807 
C  1.27677   -5.16827   0.491085    0.0310682  -0.980015   1.51956  
C  0.965582  -3.88575   0.135375   -0.037194    0.369505  -0.496502 
C  1.08552    1.73587   0.617422    0.116638    0.825963   0.283173 
C  1.03243    3.0362    0.172254   -0.437518    0.368729   0.0337709
H  0.0224249  4.50115  -3.32223    -0.329273   -0.0646785 -0.192197 
H  1.7431     4.36413  -3.5977      0.55221    -0.146371  -0.548607 
H  1.05363    5.94673  -3.20786     0.0152668  -0.322285  -0.205754 
H  0.697329   6.69174  -1.31049     0.133599   -0.389199   0.0582758
H  0.287925   5.54773   0.00602166 -0.240073    0.349483  -0.173992 
H  1.94315    5.99865  -0.215253    0.166581    0.257068  -0.128456 
H  1.99023    2.49487  -3.0266     -0.0462611  -0.0240755 -0.114378 
H  2.19711    0.196496 -2.15727    -0.133884    0.224813  -0.210153 
H  2.50969   -0.716359  0.970528   -0.188433   -0.315131   0.251735 
H -0.38865   -1.35347   0.18303    -0.0687869   0.223044  -0.498681 
H  0.692796  -2.47176   3.18153    -0.0352575   0.228051   0.0793453
H  1.16802   -4.77397   3.85611    -0.121388   -0.139376   0.786243 
H  1.4568    -5.98332  -0.18848     0.0375315   0.184961  -0.326559 
H  0.923932  -3.61839  -0.90611    -0.0223485  -0.0288218 -0.220941 
H  0.817574   1.52683   1.65825     0.0604444   0.0269907 -0.460348 
H  0.587411   3.76481   0.84937     0.424779   -0.0355315 -0.253123 
36
Energy=-233.245153591 Properties=species:S:1:pos:R:3:forces:R:3
C  4.58087    3.88254  -2.40134    0.809079   0.446131   0.219081  
N  4.26331    3.71236  -1.01733   -0.656865  -0.786728  -0.134818  
C  4.63251    4.79182  -0.144918  -0.356222  -0.244602   0.790863  
C  3.41885    2.67311  -0.648503  -0.135155   1.075      0.192577  
C  3.22045    1.55051  -1.46613    0.471604  -0.0581263  0.00308986
C  2.37427    0.540698 -1.11233   -0.887879  -0.466103   0.950403  
C  1.63052    0.633702  0.080962  -0.610766   0.149432  -0.234989  
C  0.680724  -0.342582  0.578746   0.210424  -1.01685   -0.00993753
C -0.0485532 -1.17732  -0.170118   0.847737  -0.765784  -1.01779   
C -0.716247  -2.40985   0.249891  -0.518731  -0.117932   0.897768  
C -0.494475  -3.76364  -0.0893258  0.627295   1.20778   -0.307161  
C -1.21452   -4.78022   0.477215  -0.949142   0.959117   0.0655942 
C -2.27274   -4.45102   1.32847   -0.0642538  0.57863    0.043497  
N -3.0843    -5.50919   1.8332     0.247423  -0.133276   1.13882   
O -3.80172   -5.29621   2.80881    0.295787   0.0128323 -0.931396  
O -2.90746   -6.6047    1.33706   -0.410342  -0.145852  -0.0431001 
C -2.53288   -3.11415   1.68498    0.0302879 -1.41451    0.0833819 
C -1.72969   -2.13988   1.16162   -0.519336   0.174804   0.426297  
C  1.75004    1.77526   0.853347   0.464599   0.432546   0.59903   
C  2.65145    2.76088   0.524941  -0.302289   0.328764   0.0161274 
H  4.08719    4.76057  -2.80986   -0.0853743  0.290737  -0.107073  
H  4.27253    3.02921  -2.96291   -0.0243213 -0.2402    -0.428953  
H  5.66697    4.00877  -2.48546   -0.0409851  0.0285156 -0.265633  
H  4.8091     5.73053  -0.67626   -0.0634846 -0.31887   -0.0251099 
H  3.84746    4.93602   0.609663   0.136903   0.356202  -0.313566  
H  5.51437    4.50755   0.436793   0.297659   0.14878   -0.153709  
H  3.79412    1.43097  -2.36793    0.0366228 -0.147041  -0.0681519 
H  2.26287   -0.375306 -1.67969    0.129294   0.246861  -0.177006  
H  0.719796  -0.481479  1.66099   -0.156123  -0.0373744 -0.224841  
H -0.123847  -1.04063  -1.23764    0.403668   0.186712  -0.319207  
H  0.27741   -4.00939  -0.795243   0.233805   0.0278319 -0.136995  
H -1.08753   -5.78731   0.183023   0.26562   -0.729831  -0.0907779 
H -3.33933   -2.95799   2.38052   -0.0790122  0.280961  -0.00547488
H -1.91106   -1.10955   1.41349   -0.0767513  0.131168   0.132285  
H  1.16418    1.8856    1.77173    0.167547  -0.0663751 -0.43328   
H  2.62498    3.66632   1.13066    0.261678  -0.373351  -0.129847  
36
Energy=-232.783638787 Properties=species:S:1:pos:R:3:forces:R:3
C  3.40833   -1.42263   -5.24024  -0.164123   -0.368785    0.574691  
N  2.53661   -0.445959  -4.66414  -0.0434583   0.845722    1.32659   
C  1.72772    0.339103  -5.55455   0.0392696  -0.293405   -0.630995  
C  2.32851   -0.442716  -3.29087  -0.484045   -0.112796   -0.790527  
C  3.22768   -1.04945   -2.40122   0.218645    0.0116893  -0.311028  
C  3.01103   -1.06407   -1.05446  -0.914633    0.495598    1.64729   
C  1.83061   -0.503393  -0.527204 -1.40228     2.51299     0.589954  
C  1.38005   -0.0697326  0.834516  2.22952    -3.04475     0.335383  
C  0.558954   0.799375   1.43442   0.466724    0.0161692  -0.581645  
C  0.236462   0.785046   2.84974   0.602849   -0.448694    0.496009  
C  1.07066    0.236186   3.84966   0.03141     0.237628   -0.814163  
C  0.721215   0.249174   5.17276  -1.30818    -0.135571   -0.318179  
C -0.548418   0.718309   5.5203   -0.234957    0.360798   -0.675347  
N -0.954264   0.653286   6.88533   0.432372    0.695907    1.0138    
O -1.24265    1.70289    7.45718  -0.151157   -0.818047   -0.660119  
O -0.868326  -0.427199   7.43555  -0.139893    0.0748699  -0.0692514 
C -1.41351    1.26506    4.55351   0.786719   -0.213537    1.28835   
C -0.983859   1.31073    3.25677  -0.415212    0.209532   -0.462061  
C  0.893785   0.0200353 -1.40035  -0.354175    0.570488   -1.61415   
C  1.14592    0.0895202 -2.7507   -0.658732   -0.387805   -0.201849  
H  4.40556   -1.37356   -4.8105    0.143868    0.0110811  -0.0232344 
H  3.48734   -1.28207   -6.29505  -0.00546974  0.119779   -0.664044  
H  2.97374   -2.40711   -5.02917   0.275972   -0.223529   -0.171758  
H  1.02793    1.00217   -5.03947   0.378631   -0.226491   -0.2062    
H  2.35479    0.924322  -6.2407    0.0956074   0.155845    0.300859  
H  1.19018   -0.354226  -6.20816  -0.461682    0.0577526  -0.00113354
H  4.15331   -1.45917   -2.76448   0.0477288  -0.119553   -0.045953  
H  3.72438   -1.44943   -0.336118  0.14097    -0.0833631  -0.278973  
H  1.84758   -0.863977   1.41989  -0.204478    0.31507     1.17675   
H  0.109317   1.60865    0.88047  -0.210744   -0.00406967 -0.164641  
H  2.01941   -0.184121   3.57084   0.18631     0.0130236  -0.103474  
H  1.3184    -0.210495   5.9137    0.560509   -0.185502    0.547992  
H -2.35322    1.64236    4.91834  -0.168946    0.0678816  -0.299345  
H -1.6283     1.71826    2.49748  -0.190095    0.130166   -0.0872255 
H -0.0439516  0.438172  -1.02004   0.455486   -0.266138   -0.220457  
H  0.326644   0.432695  -3.38192   0.419668    0.0300435   0.098085  
36
Energy=-232.694322411 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83405    1.38358   -0.733437  0.506038   0.703272   0.18515   
N  5.63382    2.02935   -0.300063 -0.423536  -0.646584   0.0867992 
C  5.70795    3.45179   -0.116047 -0.910329   0.248191   0.117113  
C  4.44442    1.31254   -0.325904  0.14648    0.844186  -0.479155  
C  4.42173   -0.0901583 -0.332743  0.409564   0.16468    0.086892  
C  3.2533    -0.79265   -0.379786 -1.78525    0.0181874  0.0875189 
C  2.02567   -0.107518  -0.47607  -0.220629   0.469675   2.14703   
C  0.651429  -0.592947  -0.194833 -0.189059  -1.66562   -1.39224   
C -0.274101  -0.519939   0.768236  0.876091   1.65484   -0.196648  
C -1.67175   -0.94542    0.694743 -0.553022  -0.718922  -0.620199  
C -2.87596   -0.207164   0.651862  1.39501    0.356074   0.0329963 
C -4.09451   -0.81514    0.516296  0.680036  -0.981775   0.651196  
C -4.14649   -2.21147    0.536104  0.28999    0.487144  -0.329161  
N -5.43276   -2.81689    0.443206 -0.541688  -0.183816   0.673922  
O -6.43688   -2.13687    0.646154  0.918445  -0.428534  -0.368616  
O -5.44383   -4.01679    0.249095 -0.305309  -0.0963353 -0.181167  
C -2.97075   -2.98419    0.586632 -1.46099    0.319928  -0.256035  
C -1.77145   -2.33011    0.632361  0.0473667 -0.581683   0.122089  
C  2.03801    1.27342   -0.558947  0.144124   0.80692    0.222544  
C  3.21352    1.97874   -0.446921  0.080735   0.247037  -0.669081  
H  6.92222    1.41326   -1.81644   0.128725   0.0179236 -0.372187  
H  6.84704    0.363396  -0.420905  0.290634  -0.50919    0.228549  
H  7.68203    1.91816   -0.288722 -0.0103893 -0.261135  -0.118126  
H  6.57761    3.9023    -0.601243 -0.198034  -0.263718   0.0754899 
H  4.78911    3.91686   -0.498071  0.421982   0.134903  -0.199938  
H  5.70114    3.68365    0.953096  0.327626   0.0775416  0.126316  
H  5.33673   -0.645655  -0.228753  0.0102242 -0.131351  -0.06109   
H  3.19841   -1.87171   -0.302329  0.306541   0.0851904 -0.00717293
H  0.428207  -1.12898   -1.11945  -0.998582  -0.257065   0.0758791 
H -0.0639904 -0.0199269  1.70087   0.325222   0.322023   0.147387  
H -2.83752    0.865403   0.703241  0.112638   0.255011  -0.0311097 
H -4.99845   -0.268124   0.540282 -0.627274   0.441465  -0.192936  
H -3.10401   -4.05172    0.552938  0.257562  -0.127438   0.0678302 
H -0.858175  -2.89737    0.677591  0.0946661 -0.17382   -0.0510668 
H  1.10057    1.82985   -0.660982  0.343169  -0.296124   0.0712203 
H  3.15327    3.05447   -0.609936  0.111208  -0.331082   0.320007  
36
Energy=-232.562648718 Properties=species:S:1:pos:R:3:forces:R:3
C  6.37295    0.26314    2.55149   -0.232527   -0.461449    0.740676 
N  5.20459    1.08331    2.63835   -0.808192    0.0206925   0.100442 
C  5.39972    2.4227     3.11768   -0.588286    0.118375    0.345915 
C  4.03271    0.663116   2.02249    0.46966     0.730006   -0.214162 
C  3.80007   -0.684037   1.70756    0.269295    0.0713758   0.484244 
C  2.65787   -1.09225    1.08333   -2.02586     0.303135   -0.634842 
C  1.69482   -0.141745   0.689849  -0.252591    1.57117    -0.844852 
C  0.367944  -0.168108   0.0245268 -0.127381   -3.14007     0.027705 
C -0.0347468  0.141236  -1.21305    0.521065    1.10453    -0.921912 
C -1.21119   -0.272428  -1.98134   -0.91228    -0.0832769   1.06471  
C -1.97682    0.434975  -2.93549    1.41704     0.131126    0.530837 
C -3.11245   -0.0918175 -3.48839   -0.114546   -0.855427    1.09354  
C -3.58089   -1.31633   -3.00469    0.658257    0.603574    0.369491 
N -4.80827   -1.78873   -3.55387   -1.31301    -0.989224    0.468909 
O -5.8832    -1.41332   -3.08971    1.2847     -0.009764   -0.508367 
O -4.69113   -2.64394   -4.40971   -0.165254    0.186275   -0.109904 
C -2.85283   -2.049     -2.04806   -1.10561     0.240075   -1.32746  
C -1.67796   -1.52155   -1.59016   -0.22772    -0.496571    0.304397 
C  1.95105    1.199      0.915154   0.619016    0.830829    0.611845 
C  3.0738     1.59947    1.60138    0.417265    0.463406   -0.205791 
H  7.1907     0.668962   3.14152   -0.10376     0.0640792   0.109597 
H  6.69333    0.187477   1.53647    0.39889    -0.230409   -0.893705 
H  6.11309   -0.731568   2.93313    0.414517    0.0491916  -0.0104519
H  5.92618    3.05192    2.39545    0.0481884   0.0807616   0.0315871
H  4.43542    2.88175    3.37435    0.199118   -0.0910317  -0.259552 
H  5.94238    2.39058    4.06708    0.268567   -0.035796   -0.171147 
H  4.49798   -1.44014    2.02038    0.0887196  -0.0789479  -0.0769903
H  2.41172   -2.13144    0.90206    0.347522   -0.00218344  0.0143636
H -0.250403  -0.817259   0.647677  -0.574158    0.0509685  -0.280655 
H  0.546871   0.803896  -1.83479    0.700257    0.204865    0.13651  
H -1.64907    1.4063    -3.2574     0.133813    0.236938   -0.0200391
H -3.7153     0.458705  -4.15952   -0.279577    0.416162   -0.616286 
H -3.26644   -3.00197   -1.76642    0.193375   -0.104156    0.2744   
H -1.10538   -2.05872   -0.854281  -0.00483395 -0.194864    0.0119413
H  1.23227    1.96079    0.596021   0.348225   -0.341671    0.088932 
H  3.25021    2.67306    1.66206    0.0380925  -0.362684    0.286064 
36
Energy=-233.305913735 Properties=species:S:1:pos:R:3:forces:R:3
C  5.74672    3.36159  -0.659249 -0.556286   0.554239    0.560683 
N  4.69364    3.07222  -1.58262  -0.564157   0.396413    0.362632 
C  4.92697    3.48345  -2.93921  -0.624318  -0.956266   -0.562793 
C  3.65542    2.23652  -1.19161   0.699935  -0.029395   -0.73684  
C  3.34625    2.01692   0.159061  0.0504126  0.463341    0.0506489
C  2.34004    1.17914   0.541942 -1.00737   -0.856241   -0.43245  
C  1.6122     0.465559 -0.431095  0.312771  -0.57662    -0.0374407
C  0.534872  -0.472518 -0.181021 -0.673373   0.471455    0.857273 
C  0.389878  -1.22324   0.916626 -0.153285   1.20573     0.216118 
C -0.850525  -1.86905   1.32898  -0.952406  -0.647742   -0.211858 
C -2.04046   -1.28789   1.82224   1.14789    0.488442   -0.592931 
C -3.1618    -2.03205   2.07063   0.922952  -1.0061      0.317828 
C -3.08094   -3.42075   1.93717   0.161225   0.628835   -0.176856 
N -4.25122   -4.16781   2.25692  -0.144793  -0.621593    0.786306 
O -4.98955   -3.78875   3.16414   0.639848   0.00574901 -0.963077 
O -4.39235   -5.20964   1.6468   -0.29745   -0.1147     -0.028321 
C -1.91135   -4.04019   1.45721  -1.54569    0.148283    0.321119 
C -0.845778  -3.24563   1.13871   0.298749  -0.467704    0.185566 
C  1.96418    0.605179 -1.76174  -0.0674646  0.479356   -0.685042 
C  2.93634    1.49879  -2.14673   0.3933    -0.214437   -0.379181 
H  6.29196    4.25879  -0.940862 -0.0995796  0.105518   -0.0467785
H  6.43421    2.54647  -0.619736  0.72341   -0.703891    0.204556 
H  5.29266    3.51151   0.327654  0.519309   0.149326   -0.127609 
H  5.6033     4.33683  -3.03405  -0.241543  -0.219308    0.296555 
H  5.32553    2.63098  -3.50572   0.387174   0.121357   -0.184358 
H  3.96722    3.69842  -3.41832   0.0434545  0.336049    0.0686269
H  3.85942    2.56775   0.927084  0.0207318 -0.0196079   0.129095 
H  2.02284    1.05292   1.56996   0.305553   0.125046   -0.0199106
H -0.28297   -0.40437  -0.901129  0.157991  -0.197371    0.193694 
H  1.19576   -1.3272    1.62636   0.199733   0.0638877   0.0369435
H -2.07872   -0.226755  1.98669   0.0840355  0.26264    -0.0602651
H -4.03312   -1.60742   2.49181  -0.690881   0.370707    0.134607 
H -1.9542    -5.10977   1.34451   0.273504  -0.101447   -0.0684856
H  0.0621221 -3.69469   0.77543   0.106747  -0.156867   -0.10832  
H  1.43297    0.042575 -2.53642   0.236859   0.156754    0.37634  
H  3.21813    1.48813  -3.19929  -0.0669841  0.356158    0.323925 
36
Energy=-232.246129526 Properties=species:S:1:pos:R:3:forces:R:3
C  6.41212   1.80637   -1.88203  -0.543161   0.293893   -0.278025 
N  5.62595   1.99533   -0.702218 -0.766572  -1.39118     0.866741 
C  5.94739   3.10435    0.152525  0.294184   0.448607   -0.520817 
C  4.46286   1.25435   -0.536806  0.204381   0.89308    -0.0776731
C  4.23891   0.0569313 -1.23261   0.2492    -0.0470725   0.160768 
C  3.08685  -0.658579  -1.08522  -1.7361    -0.600383    0.998269 
C  2.05917  -0.170919  -0.253474 -1.60159    1.45967     1.69525  
C  0.74335  -0.640488   0.282579  1.01416   -2.78836    -2.3825   
C -0.456409 -0.109617   0.543719 -0.697324   1.74807    -0.373202 
C -1.78154  -0.735293   0.589445  0.549613  -1.08259     0.509902 
C -3.08637  -0.218425   0.424293  1.50457    0.650398   -0.207119 
C -4.19792  -1.01029    0.525621  0.776058  -0.93757     0.812001 
C -4.03207  -2.34185    0.915834  0.575351   0.754793    0.0401197
N -5.22237  -3.10713    1.08571  -0.493492  -1.35975     0.879039 
O -5.80968  -3.11337    2.16594   0.646315   0.401197   -1.13217  
O -5.52022  -3.80789    0.138198 -0.25092    0.141781    0.0530266
C -2.74988  -2.89359    1.09911  -1.61791   -0.00550842 -0.297409 
C -1.66609  -2.08484    0.900257 -0.207351  -0.791461    0.269094 
C  2.23056   1.05209    0.370132  1.15739    1.2911      0.361003 
C  3.41847   1.73797    0.268761 -0.144105   0.679672   -0.130057 
H  6.27869   0.808936  -2.29298   0.118749   0.222265   -0.0102762
H  7.44892   1.95109   -1.67538   0.776499   0.170364    0.1677   
H  6.074     2.5465    -2.61722   0.248153  -0.0277438  -0.318423 
H  5.421     3.09127    1.11035   0.188311  -0.158771   -0.34959  
H  7.03051   3.15978    0.326535 -0.121004  -0.339865    0.120463 
H  5.71754   4.02018   -0.400009 -0.251152   0.380275    0.218628 
H  5.01295  -0.361152  -1.85123  -0.0665875 -0.128808   -0.0894119
H  2.91873  -1.62605   -1.5425    0.250174   0.1135     -0.201511 
H  0.84228  -1.72157    0.166176 -0.779887  -0.327697    0.0765995
H -0.571189  0.952999   0.690806  0.325681   0.50677    -0.344262 
H -3.21405   0.822122   0.188764  0.0480012  0.270173   -0.0782163
H -5.17528  -0.613976   0.457623 -0.658758   0.360136   -0.250547 
H -2.71631  -3.93831    1.35591   0.328775  -0.0632646   0.104694 
H -0.675138 -2.48042    1.03969  -0.0930042 -0.220496    0.0894102
H  1.43775   1.46731    1.0009    0.487521  -0.151554   -0.355142 
H  3.44613   2.73218    0.713942  0.285826  -0.363673   -0.026354 
36
Energy=-232.912125404 Properties=species:S:1:pos:R:3:forces:R:3
C  6.41659   -2.0719     1.28245   -0.231399   0.669189   -0.323794  
N  5.14805   -2.15686    1.93766   -0.945662  -0.326677   -0.370044  
C  5.17328   -2.49049    3.33405   -0.59374   -0.370633    0.0477338 
C  4.01445   -1.68102    1.29136    0.335436   0.298057    0.77552   
C  3.96685   -1.5153    -0.100896   0.26656   -0.458166    0.152597  
C  2.86017   -1.0276    -0.732037  -2.0417     0.505095   -0.0361024 
C  1.74101   -0.62536    0.0238941 -0.382721   0.947914    1.28055   
C  0.399487  -0.0668934 -0.271036   0.318551  -0.452883   -2.77078   
C -0.0880064  1.17776   -0.219715   0.368589  -0.514366    0.741241  
C -1.29411    1.65791   -0.874025  -1.25364   -0.654239   -0.129663  
C -2.56343    1.04556   -0.769799   0.907471   0.0013933   0.408927  
C -3.65407    1.51799   -1.44816    0.725249   0.438139   -1.05495   
C -3.4706     2.56607   -2.35408    0.700548   0.217388    0.169361  
N -4.58342    3.00121   -3.13175   -0.955878   0.744725    0.409231  
O -4.84576    4.20225   -3.15517    0.551776  -0.881012   -0.24622   
O -5.28257    2.13603   -3.62188    0.114483   0.100038   -0.112023  
C -2.22039    3.19794   -2.49452   -1.52277   -0.225508    0.154115  
C -1.18114    2.74701   -1.72977    0.651717   0.222731   -0.00374205
C  1.8069    -0.700849   1.40374    0.476944  -0.462525    0.916083  
C  2.89968   -1.25237    2.03104    0.316023   0.287955    0.467729  
H  6.36639   -2.44617    0.263162   0.0820058 -0.0628339  -0.0200668 
H  7.15418   -2.63198    1.81244    0.441219  -0.352547    0.402866  
H  6.69897   -1.01241    1.2631     0.402689  -0.00293575 -0.206872  
H  5.63879   -1.71029    3.94173    0.0309265 -0.018888    0.0504619 
H  4.15519   -2.68447    3.69786    0.264762   0.231721   -0.091024  
H  5.69234   -3.444      3.46913    0.301755   0.142365   -0.00102643
H  4.78985   -1.84064   -0.711997   0.075342   0.0686491  -0.0762921 
H  2.76175   -0.96637   -1.80904    0.336466   0.017584    0.0568661 
H -0.108047  -0.821663  -0.875021  -0.561639   0.331999   -0.125148  
H  0.381495   1.93109    0.393486   0.508005   0.136049   -0.167251  
H -2.68669    0.197491  -0.12164    0.0637895 -0.139567    0.185211  
H -4.58963    1.02759   -1.41425   -0.735768  -0.273854    0.190598  
H -2.18241    4.02468   -3.18269    0.333844   0.0601175  -0.0182471 
H -0.213654   3.20885   -1.82245    0.170663   0.151723   -0.0499889 
H  0.962028  -0.370409   2.01678    0.390901  -0.0829524  -0.275453  
H  2.9161    -1.19636    3.11916    0.0892074 -0.293246   -0.330401  
36
Energy=-233.302980803 Properties=species:S:1:pos:R:3:forces:R:3
C -2.05643    4.37217  -2.07426   -0.383834   -0.596466    0.269995   
N -1.06558    4.21906  -1.05422    0.878815   -0.694115   -0.14795    
C -0.821223   5.34555  -0.197878   0.197847    0.327623   -0.211552   
C -0.572925   2.95185  -0.770249  -0.447614    0.526368    0.504653   
C -0.669626   1.89401  -1.68662   -0.0968195   0.385376   -0.243635   
C -0.204513   0.644513 -1.39791    0.951379   -0.752346    0.952828   
C  0.346138   0.376321 -0.128818   1.25119     0.452757   -1.04075    
C  1.16016   -0.796826  0.217594  -1.23227    -0.917039    0.262823   
C  2.38343   -1.2382   -0.0958364 -0.672354    0.152936   -0.158015   
C  2.94766   -2.48142   0.396411  -0.43589    -0.438719    0.409717   
C  2.20165   -3.49879   1.03315   -0.127182    0.609544   -0.463196   
C  2.78007   -4.6642    1.45753    0.989557    0.764227    0.199659   
C  4.16783   -4.79301   1.35565    0.282318    0.460765   -0.27349    
N  4.7806    -5.96439   1.88978    0.18267    -0.799086   -0.838804   
O  5.82353   -6.3705    1.38063   -0.554635    0.587328    0.556463   
O  4.15159   -6.56534   2.73876    0.23642    -0.0288802   0.225362   
C  4.94878   -3.79891   0.736057  -0.506749   -1.231       0.410899   
C  4.31341   -2.69128   0.248541   0.447959    0.435792   -0.183493   
C  0.367613   1.38729   0.815371   0.177447    0.305712    0.451851   
C -0.0437503  2.66087   0.498172  -0.582099    0.183733    0.352137   
H -1.87681    3.6994   -2.90893   -0.0730778   0.149597   -0.00480864 
H -2.06923    5.37324  -2.44347   -0.00992891  0.677356   -0.246966   
H -3.02567    4.13205  -1.62087   -0.316284    0.0548897  -0.330989   
H -1.117      5.15764   0.837442  -0.0645592   0.154546   -0.05779    
H  0.235221   5.64428  -0.232251   0.0387395  -0.281273    0.211557   
H -1.35743    6.21022  -0.600004  -0.164527   -0.202931    0.252638   
H -1.05507    2.06935  -2.67522   -0.0913497  -0.0846737  -0.0673243  
H -0.188591  -0.169685 -2.1122    -0.164918    0.243855   -0.0976059  
H  0.525362  -1.38858   0.880109   0.488196   -0.337516    0.248081   
H  3.01569   -0.683305 -0.771339   0.0306869   0.17575    -0.000381641
H  1.14386   -3.36841   1.16956   -0.17999     0.00303805 -0.0538599  
H  2.23411   -5.40076   1.98318   -0.457099   -0.620663    0.210866   
H  6.00311   -4.0026    0.662436   0.126468    0.267027   -0.0855506  
H  4.88806   -1.91395  -0.224166   0.192588    0.0938621  -0.113659   
H  0.765533   1.19945   1.81797   -0.115677   -0.00791095 -0.423312   
H -0.0799522  3.37891   1.31702    0.204579   -0.0194654  -0.476393   
36
Energy=-233.084534411 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79286    1.25905     0.770856 -0.675899    -0.251645   0.213713  
N  6.0555     0.764462   -0.378355  2.6515       0.78082   -0.0906361 
C  6.83103    0.338701   -1.52508  -0.224319    -0.564595   0.432311  
C  4.68968    0.639444   -0.344484 -1.72251      0.0697579 -0.0145988 
C  4.06265   -0.444837    0.305566 -0.0642446    0.449174  -0.621727  
C  2.68995   -0.54821     0.351243 -0.37336      0.021152  -0.631623  
C  1.85009    0.379185   -0.324326  0.597367    -0.633424   0.597315  
C  0.420472   0.287892   -0.369877 -0.700118     0.0789709  0.00305099
C -0.359706  -0.451532    0.444167  0.600527    -0.248242   0.360151  
C -1.794     -0.592992    0.434403 -0.000794505 -0.0488363 -0.0735797 
C -2.62386   -0.198534   -0.632478  0.367863     0.0502481  0.31737   
C -3.98794   -0.314781   -0.550213  0.553722     0.159442   0.167384  
C -4.57385   -0.807806    0.607299  0.0210513   -0.401458  -0.239945  
N -5.98516   -0.958391    0.661162 -0.030715     0.779479  -0.51578   
O -6.63044   -0.481577   -0.25012  -0.160531     0.0572845 -0.371559  
O -6.4754    -1.49998     1.61198  -0.317552    -0.658101   0.962958  
C -3.78597   -1.296       1.62677   0.780289    -0.400117   0.858808  
C -2.39989   -1.20199     1.5359   -0.903765    -0.107462   0.0884724 
C  2.46479    1.4344     -0.991285  0.366236     0.108157   0.269116  
C  3.83609    1.58934    -0.959404  0.174237    -0.836319   0.574354  
H  6.30617    2.16491     1.12046   0.223801     0.507884   0.0239326 
H  7.88381    1.40448     0.659845 -0.868244    -0.105422  -0.433101  
H  6.61304    0.529336    1.53149   0.349974    -0.551125   1.16569   
H  6.48748    0.915186   -2.33854  -0.23162      0.535157  -1.50295   
H  7.93506    0.461205   -1.46923  -0.942962    -0.0677349  0.507952  
H  6.56806   -0.712353   -1.68568   0.412107    -0.142823  -0.356863  
H  4.63394   -1.28486     0.653129  0.334118     0.0968537  0.352071  
H  2.29918   -1.46162     0.790042 -0.249394     0.333024  -0.00522511
H -0.0370693  0.9545     -1.09989  -0.0244302   -0.248484   0.0384931 
H  0.145593  -0.986019    1.26399  -0.296902     0.143597  -0.446311  
H -2.16339    0.186655   -1.52212   0.0092585    0.10258   -0.182435  
H -4.595     -0.00623031 -1.36071  -0.50999      0.174394  -0.527538  
H -4.228     -1.7672      2.51177   0.0444479    0.266312  -0.474138  
H -1.81942   -1.64211     2.32774   0.207545     0.143947   0.0700447 
H  1.86012    2.18826    -1.47795   0.0120962   -0.0725548 -0.0231295 
H  4.22782    2.48332    -1.3674    0.591218     0.480112  -0.492046  
36
Energy=-232.456220957 Properties=species:S:1:pos:R:3:forces:R:3
C  4.35012   -4.53857    1.11806    -0.530159  -0.880077     0.749977 
N  2.95066   -4.3327     1.46069    -0.420867   1.00694     -0.524997 
C  2.20654   -5.26186    2.28741     0.468895  -0.413845    -1.12528  
C  2.36454   -3.15702    1.06512    -1.0081     1.77633     -0.718775 
C  2.61      -1.94403    1.7432     -0.644735  -0.416026    -0.397518 
C  2.03245   -0.766129   1.32361    -0.849617   0.252544    -0.309346 
C  1.10106   -0.734191   0.249692    1.14867   -0.489713     0.555163 
C  0.430263   0.430522  -0.252299   -0.508504   1.86756     -0.391447 
C  0.976428   1.64979   -0.434441    1.65216   -0.699744     1.01934  
C  0.488197   2.96079   -0.824841   -1.45404   -0.0210503   -0.859061 
C  0.316317   4.09311   -0.00581006  0.342392  -0.930569    -0.145092 
C -0.350281   5.20227   -0.460148    0.17116   -0.41926     -0.150536 
C -0.888224   5.21302   -1.73948     0.422406   0.000380847 -0.108108 
N -1.54794    6.37858   -2.21247    -0.0267302  0.519343     0.799211 
O -1.28839    7.42287   -1.6501      0.175737   0.228604     0.14913  
O -2.35012    6.28091   -3.0983     -0.513505  -0.338807    -0.926393 
C -0.649281   4.16257   -2.59848     0.168707  -0.741629    -0.712042 
C  0.0484462  3.04518   -2.14801    -0.490888   0.824895    -0.266018 
C  0.833508  -1.93305   -0.403994    0.372956  -0.213492     0.110489 
C  1.48233   -3.09664   -0.0426405   0.545581   0.454711     0.783051 
H  4.85897   -4.84534    2.02726     0.580327   0.245588     0.271196 
H  4.92765   -3.7686     0.572854   -1.02356   -0.0887346    0.584941 
H  4.28858   -5.42054    0.516621    0.659697  -0.816052    -0.911148 
H  2.64749   -5.19429    3.24297     0.364886  -0.306104     1.60202  
H  1.11003   -5.12448    2.41313     0.910451   0.355253    -0.705946 
H  2.42417   -6.24375    1.85359    -0.401929  -0.319738     0.286644 
H  3.13289   -1.9322     2.6809      0.464436  -0.16082     -0.024498 
H  2.20342    0.0970401  1.96022    -0.104914   0.155863    -0.445262 
H -0.610597   0.257438  -0.523017    0.0431642  0.222123     0.124749 
H  2.06584    1.73093   -0.294066   -0.197803  -0.299157     0.453119 
H  0.730672   4.07496    0.984057   -0.0310499 -0.0124981    0.271154 
H -0.47493    6.04105    0.173515   -0.130172   0.626862     0.387056 
H -0.991991   4.18907   -3.63891     0.0603891  0.141375     0.507871 
H  0.260085   2.27018   -2.86372    -0.0431599 -0.255145     0.136969 
H  0.16707   -1.94381   -1.25636    -0.0231786  0.0226755    0.0756379
H  1.33832   -3.93978   -0.665123   -0.149109  -0.87858     -0.146251 
36
Energy=-232.473513214 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89272  -0.399287   1.00488     0.0842391   -1.17895    0.618317 
N  5.82879  -1.38698    0.904813   -0.723677     0.544744  -0.695796 
C  6.01269  -2.77629    1.27432     0.47252      0.376849  -1.01676  
C  4.58599  -0.944428   0.528203   -2.00946      0.65553   -0.766699 
C  3.73028  -0.284148   1.4355     -0.00339098  -0.487847  -0.643762 
C  2.49329   0.174591   1.03993    -0.571914    -0.627636  -0.370235 
C  1.99039  -0.0716369 -0.267081    0.412366    -0.434352   1.47228  
C  0.648857  0.245001  -0.671528   -1.18563      1.04373   -0.339025 
C -0.428023  0.479858   0.105174    1.69904      1.21325    1.37239  
C -1.7402    1.03992   -0.187315   -0.561289    -0.798254  -1.42674  
C -2.29232   2.3204     0.00772246  0.928938    -0.740339   0.290557 
C -3.58791   2.59567   -0.348188    0.356308    -0.450734   0.1461   
C -4.3855    1.59781   -0.890699    0.293987     0.426746  -0.0463319
N -5.71875   1.92451   -1.25732    -0.283581    -1.0519    -0.452888 
O -6.48818   0.996757  -1.40369    -0.186138    -0.288847   0.102431 
O -6.00574   3.06818   -1.47501    -0.0488146    1.1014     0.104407 
C -3.84479   0.365722  -1.18735     0.177788    -1.01269   -0.175569 
C -2.52239   0.0908606 -0.849691   -1.21206      0.370452  -0.37093  
C  2.81913  -0.747892  -1.15703     0.328051     0.443002   0.0526386
C  4.09455  -1.1263    -0.788789   -0.0633089    0.482153   0.98425  
H  6.99633  -0.119011   2.0491      0.0473997    0.657742   0.330656 
H  6.9006    0.489307   0.346109   -0.693382    -0.787836   0.281994 
H  7.74796  -1.00321    0.787562    1.16666     -0.0154155 -0.348407 
H  6.43142  -2.74568    2.2417      0.65634     -0.444156   1.38754  
H  5.13138  -3.45374    1.31119     0.343279     1.08373   -0.410835 
H  6.75816  -3.15278    0.565657   -0.000544731 -0.675726   0.107854 
H  3.95843  -0.250289   2.48413     0.425984     0.254704   0.115667 
H  1.8678    0.585502   1.827      -0.0762635    0.190845  -0.408234 
H  0.593993  0.4299    -1.74365    -0.386182    -0.22418    0.0435673
H -0.274236  0.428064   1.19457     0.0623332   -0.211319  -0.315336 
H -1.67071   3.08517    0.432662    0.0990862    0.190689   0.148238 
H -3.98665   3.56297   -0.187087   -0.335431     0.663199   0.0734982
H -4.43377  -0.407165  -1.69371     0.102657     0.463092   0.247435 
H -2.12239  -0.863114  -1.14565     0.15282     -0.065358   0.172758 
H  2.49325  -0.913744  -2.17541    -0.065871    -0.0679184  0.0611523
H  4.71983  -1.51119   -1.55036     0.597136    -0.598391  -0.32619  
36
Energy=-232.543205316 Properties=species:S:1:pos:R:3:forces:R:3
C  3.7476   -4.12066  -2.9877   -0.353734   0.722546   -0.300292  
N  2.48817  -3.43179  -3.21626   0.64771   -0.917931   -1.01377   
C  1.71668  -3.76525  -4.39641   1.06078   -0.346534    0.148909  
C  1.99191  -2.56178  -2.2787   -0.631606   1.42258     1.31672   
C  1.39076  -3.0224   -1.08796  -0.06495    0.644432   -0.747586  
C  0.915388 -2.13891  -0.144271 -0.850596   1.16346     0.0966319 
C  0.929651 -0.734274 -0.364738  1.17437   -0.590388   -0.69385   
C  0.477904  0.38595   0.435013 -1.20986    0.0727046   1.6291    
C  1.17258   1.32645   1.10656   0.309908  -0.714216   -1.4666    
C  0.659118  2.34353   1.99198  -0.142881   0.127328    0.435003  
C -0.686528  2.74433   2.09731   0.63443   -0.409954   -0.300995  
C -1.06763   3.72437   2.97782   0.429497   0.0108444  -0.265622  
C -0.117056  4.35477   3.76851  -0.141983  -0.713763   -0.102751  
N -0.553069  5.33953   4.69477   0.182571   1.30242    -0.108434  
O -0.836236  6.43623   4.25747  -0.198426  -0.0941349  -0.286939  
O -0.562744  5.06538   5.86202   0.020998  -0.52059     0.812236  
C  1.18884   3.91545   3.76183   0.829493  -0.246415    0.146564  
C  1.57415   2.90368   2.88653  -0.298143   0.654605    0.34997   
C  1.4954   -0.276217 -1.5506    0.63363   -0.58348    -0.187852  
C  2.05496  -1.15673  -2.45452  -0.184199  -1.01784     0.399303  
H  4.33222  -3.97868  -3.89199   0.263305  -0.455055   -0.248897  
H  3.74765  -5.18013  -2.66961  -0.461739   0.332495   -0.264099  
H  4.23456  -3.53119  -2.24019   0.514883   0.105136    0.731386  
H  0.702255 -3.71214  -4.11319  -1.36985   -0.0328562   0.0862363 
H  1.84442  -3.13889  -5.30656   0.383198  -0.135372    0.515729  
H  1.98322  -4.80684  -4.6055   -0.233966   0.158297   -0.411665  
H  1.1598   -4.06223  -0.952971  0.402124  -0.284258    0.0301862 
H  0.386221 -2.58241   0.694088  0.205302   0.410631    0.169768  
H -0.609198  0.365083  0.501422 -0.0711171  0.146023    0.483595  
H  2.24842   1.40205   0.883054 -0.398191  -0.289058    0.50698   
H -1.41478   2.25568   1.47867  -0.183891   0.00551786 -0.127658  
H -2.08343   4.01635   3.03718  -0.719035   0.239496    0.0641065 
H  1.93621   4.34212   4.44009  -0.431357  -0.110477   -0.26725   
H  2.58936   2.55284   2.94925   0.0955737 -0.0375845  -0.234498  
H  1.56888   0.787302 -1.73584  -0.0754384 -0.0694592  -0.00176068
H  2.58868  -0.737254 -3.26588   0.233203   0.0508444  -0.891899  
36
Energy=-231.954113275 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81203   -1.56511    0.772401   0.634901   0.77497     -0.138852 
N  6.0705    -0.350667   0.466655   0.175135  -0.191543    -0.60213  
C  6.75058    0.907068   0.232311  -0.877677  -0.467977     0.0897699
C  4.71851   -0.460232   0.260847  -2.16916   -0.0330134   -0.292439 
C  4.1936    -0.975214  -0.943587  -0.216412   0.506184     0.728576 
C  2.83471   -1.10028   -1.13023   -1.1619     0.569846     0.131367 
C  1.90377   -0.638454  -0.159711   0.70581    1.75698      0.266414 
C  0.462698  -0.425977  -0.232524  -1.52055   -1.2923      -1.68331  
C -0.402274   0.572531   0.0374742  2.40524    0.767228     0.939327 
C -1.84411    0.736156  -0.0104129 -0.952067  -1.12272     -0.895396 
C -2.74033    0.742009   1.07552    1.10289   -0.0198743   -0.444514 
C -4.09647    0.696881   0.875908   0.253077  -0.0311661   -0.404376 
C -4.60611    0.621977  -0.412836   0.60767    0.46972      0.36652  
N -6.0168     0.609557  -0.579514  -0.830787  -1.021       -0.654016 
O -6.56407   -0.472237  -0.645845   0.173128  -0.132349     0.203836 
O -6.58953    1.65464   -0.711773  -0.133135   0.908525     0.0992982
C -3.76091    0.717068  -1.49682    0.26678    0.202817    -0.728797 
C -2.38487    0.787798  -1.29734   -0.822257  -0.0632275    0.0637232
C  2.41639   -0.103136   1.01792    0.90505   -0.310011     0.198607 
C  3.77762   -0.0626428  1.24355    0.396529  -0.600284    -0.802408 
H  7.76508   -1.48691    0.257379   0.192278  -0.488784    -0.364836 
H  6.36091   -2.5659     0.636152  -0.183668   1.00538     -0.318188 
H  7.03699   -1.42105    1.80779    0.383302  -0.629887     1.18198  
H  7.64009    0.834729   0.794119   1.18684    0.300795     0.666281 
H  7.03258    1.17257   -0.810275  -0.459766  -0.377469     0.221941 
H  6.107      1.68015    0.665678   0.209357   0.116359    -0.280561 
H  4.82754   -1.14635   -1.79309    0.322346  -0.346124     0.0671166
H  2.52091   -1.41727   -2.12049   -0.338879  -0.0749223    0.262124 
H  0.101909  -1.34577   -0.691272  -0.980953  -0.0311682    0.0803742
H  0.0331465  1.53376    0.352995   0.273394  -0.31348      0.211659 
H -2.3382     0.79476    2.06918    0.0452393 -0.106198     0.244922 
H -4.75358    0.695258   1.70586   -0.477392  -0.000503473  0.58139  
H -4.14985    0.745958  -2.5208     0.0621498 -0.0461344    0.50731  
H -1.76307    0.914328  -2.16627    0.224645  -0.196608     0.0335509
H  1.74225    0.216173   1.80173    0.0375042  0.0578822   -0.121006 
H  4.09564    0.227102   2.20999    0.561337   0.460053     0.58475  
36
Energy=-232.656918546 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83952  -0.357765  1.0782    -0.0685114  -0.787684  -0.529799  
N  6.00942  -0.93555   0.0335647  1.01362     0.669807   0.00162685
C  6.60128  -1.63271  -1.09025    0.586892    0.935845   0.698259  
C  4.64638  -0.833115  0.151302  -2.12393     0.532992  -0.0674876 
C  3.91092  -1.69153   0.996068  -0.00878214  0.471933  -0.820457  
C  2.54522  -1.56509   1.12229   -1.2397     -0.0209171 -0.782198  
C  1.80891  -0.628093  0.346589   0.545154    1.07      -0.757391  
C  0.391671 -0.337626  0.176057  -0.976985   -1.88545    1.47031   
C -0.316221  0.766802 -0.135746   1.24435     0.141587  -0.177152  
C -1.74298   0.967425 -0.0978604 -0.0759132  -0.162486  -0.103388  
C -2.64058   0.145325  0.60994    0.419942    0.0899853 -0.257229  
C -3.99399   0.360052  0.553563   0.605049   -0.0387119 -0.175774  
C -4.5015    1.38839  -0.2282    -0.0197234  -0.200749   0.41038   
N -5.90815   1.58673  -0.255779   0.203049    1.00812   -0.502381  
O -6.32564   2.41069  -1.04379   -0.15622     0.174866  -0.390258  
O -6.60284   1.00401   0.528795  -0.464648   -0.806367   0.676535  
C -3.64538   2.27099  -0.849875   0.722141    0.697424  -0.556287  
C -2.26978   2.07018  -0.774383  -0.852564    0.173122   0.0172695 
C  2.5266    0.201386 -0.50959    1.31755     0.234649   0.313244  
C  3.90428   0.137224 -0.567579   0.132481   -0.702608   0.663998  
H  6.47853  -0.68806   2.04787   -0.292937    0.325816   0.252785  
H  7.03349   0.731248  1.06962   -0.453968   -0.353904  -0.223175  
H  7.76124  -0.878247  0.926845   1.08024     0.0564981  0.227344  
H  5.97342  -2.45555  -1.29228   -0.64932    -1.1026    -0.418137  
H  6.74489  -1.07793  -2.04345   -0.0168572   0.148193   0.590545  
H  7.56177  -1.99221  -0.705707   0.0291308  -0.0817177 -0.542144  
H  4.37214  -2.54989   1.44698    0.332948    0.107396   0.330938  
H  2.05337  -2.32677   1.72019   -0.265956    0.366636   0.0422689 
H -0.128193 -1.26517   0.412788  -0.732126    0.21116    0.225161  
H  0.252935  1.62893  -0.517711  -0.380258   -0.191629   0.431884  
H -2.24058  -0.65102   1.20801    0.020287   -0.189687   0.0922401 
H -4.65283  -0.273469  1.08761   -0.542733   -0.395404   0.351359  
H -4.02451   3.13886  -1.40097    0.0120182  -0.473745   0.277023  
H -1.63432   2.8104   -1.2282     0.197638   -0.0918499 -0.121658  
H  2.00948   0.959998 -1.08221    0.196805   -0.213002  -0.0375896 
H  4.39634   0.884467 -1.13203    0.661829    0.282479  -0.610663  
36
Energy=-232.204981928 Properties=species:S:1:pos:R:3:forces:R:3
C  4.73473   3.67407    2.7599    -0.339782  -0.405715  -0.456802 
N  4.98574   2.51295    1.92332    1.40338    1.75993    1.00604  
C  6.36869   2.20006    1.62793   -0.262255  -0.162061   0.709641 
C  3.96034   1.69154    1.52825   -1.3256    -1.08149   -0.678572 
C  3.37739   0.759341   2.41288    0.298212   0.131133  -0.905885 
C  2.33412  -0.0450827  2.01096   -0.383276  -0.942085  -1.0665   
C  1.85856  -0.0344305  0.670974   0.267564   1.37649   -0.159208 
C  0.843802 -0.793439  -0.0398007 -1.36918   -1.8287     0.729425 
C -0.198162 -0.425819  -0.812626   2.21867    1.39664   -0.812275 
C -1.21054  -1.19752   -1.52023   -0.427501  -1.32128    0.830643 
C -1.35046  -1.57034   -2.87076    0.625472   0.729504   0.884376 
C -2.42896  -2.30318   -3.29597   -0.147061   0.424656   0.369195 
C -3.41715  -2.67119   -2.39362    0.371189   0.163128  -0.0192318
N -4.52451  -3.43464   -2.8513    -0.0445972 -1.01255    0.301619 
O -4.74028  -4.47146   -2.25748   -0.101402  -0.0704167  0.3659   
O -5.1465   -3.07543   -3.81141   -0.235775   0.599149  -0.73276  
C -3.25837  -2.40969   -1.05018   -0.0121898  0.055702   0.942385 
C -2.15205  -1.68706   -0.611829  -0.866234  -0.671764  -0.468117 
C  2.44975   0.862919  -0.212998   0.383397   0.875229   0.555468 
C  3.43235   1.7336     0.213525   0.204777  -0.227587   1.0218   
H  4.82702   4.54246    2.1141     0.359545   0.581872   0.145404 
H  5.31571   3.80151    3.69257    0.0151846 -0.397395  -0.582291 
H  3.69508   3.61013    3.00162   -0.742634   0.109387   0.542802 
H  6.4055    1.9764     0.598025   0.404115  -0.453536  -1.35386  
H  7.12549   2.99036    1.82716   -0.973853  -0.33767    0.16075  
H  6.59376   1.29723    2.20578    0.639258  -0.0335652 -0.0289602
H  3.82189   0.552749   3.36817   -0.0228298  0.381934   0.312582 
H  2.01234  -0.794987   2.72766   -0.386992   0.105309  -0.249477 
H  0.998558 -1.84564    0.195889  -0.591143  -0.295364  -0.128948 
H -0.22012   0.622717  -1.14908   -0.0826017 -0.113532   0.471389 
H -0.584694 -1.27739   -3.56331    0.138189   0.0593497 -0.203859 
H -2.51938  -2.56773   -4.31698   -0.105698  -0.2039    -0.716202 
H -3.9847   -2.76636   -0.311337   0.226284   0.110285  -0.462999 
H -2.03734  -1.54971    0.449134   0.0889516  0.238805   0.0282155
H  2.0852    0.936113  -1.22913    0.123567  -0.0588995  0.0800735
H  3.74151   2.48024   -0.469154   0.652853   0.519007  -0.431772 
36
Energy=-232.13739869 Properties=species:S:1:pos:R:3:forces:R:3
C  4.16978   3.71974    3.22625   -0.14034   -0.411332  -0.625497 
N  4.60693   2.50596    2.55844    1.33986    0.888345   0.608683 
C  5.99883   2.11865    2.66971   -0.187206   1.11306   -0.161272 
C  3.71444   1.69241    1.90742   -1.36525   -1.00018   -1.07581  
C  2.8569    0.82193    2.61331    0.640554   0.0913915 -0.766061 
C  1.95009   0.0254539  1.94968   -0.0878338 -0.825377  -1.10336  
C  1.89757  -0.0197973  0.529468   0.526013   1.46744    0.782914 
C  1.0432   -0.772245  -0.358638  -1.99741   -1.67171   -0.484297 
C -0.168523 -0.444191  -0.850782   0.706306   1.67986    1.45295  
C -1.21144  -1.14813   -1.57339    0.33106   -1.35305   -1.122    
C -2.38294  -1.71275   -1.03367    1.00701    0.635502   0.0858254
C -3.18891  -2.52819   -1.78632    0.32277    0.112158  -0.289871 
C -2.84347  -2.82719   -3.09684    0.324253   0.533491   0.256643 
N -3.69168  -3.66009   -3.87457   -1.17325   -0.0246328 -0.30672  
O -4.68913  -3.13663   -4.32761    0.0288211  0.238637  -0.016557 
O -3.42985  -4.82238   -4.00966    0.56521   -0.687908  -0.0191969
C -1.76038  -2.21026   -3.68396    0.540722   0.34713   -0.505179 
C -0.953954 -1.36245   -2.92951   -0.597309  -0.489652  -0.2963   
C  2.76139   0.815711  -0.171894   0.0868123  0.497558   0.508962 
C  3.60564   1.68116    0.494232  -0.160459  -0.206238   1.08543  
H  4.28644   4.52894    2.51123    0.280268   0.682624   0.120127 
H  4.61588   3.97876    4.20479    0.0722858 -0.482521  -0.59921  
H  3.11424   3.59659    3.34483   -0.81862    0.0644346  0.415991 
H  6.00293   1.18501    3.16001    0.445322  -1.33831    0.674408 
H  6.60308   2.01333    1.74191   -0.602303   0.371151   0.205899 
H  6.43355   2.87852    3.32794    0.331755  -0.289485  -0.287648 
H  2.98692   0.652778   3.66559   -0.0875057  0.397319   0.280793 
H  1.39905  -0.678368   2.56658   -0.286855   0.109715  -0.383494 
H  1.47584  -1.74515   -0.588658  -0.369418  -0.240134   0.0191417
H -0.489662  0.601365  -0.721205   0.161392  -0.18865    0.53852  
H -2.64038  -1.48093   -0.0178711 -0.031896  -0.069949   0.250518 
H -4.06198  -2.94848   -1.36002   -0.625098  -0.306298   0.283089 
H -1.52079  -2.36669   -4.74168   -0.182904  -0.0313889  0.477419 
H -0.150089 -0.859392  -3.43784    0.235047  -0.0227007  0.172504 
H  2.72043   0.846508  -1.25271    0.0192208 -0.0662652  0.0573188
H  4.13435   2.38379   -0.0938916  0.74898    0.475966  -0.234675 
36
Energy=-232.518599659 Properties=species:S:1:pos:R:3:forces:R:3
C -1.41926   -1.9554     4.8534   -0.0611691  0.908514    0.645619 
N -0.866298  -0.679667   4.42402   0.630501  -0.0360427  -0.46131  
C -0.651704   0.410929   5.35413  -1.0458    -0.193569   -0.249981 
C -0.421851  -0.565431   3.1311    0.529732   0.186452   -2.06425  
C  0.800909  -1.1352     2.71683  -0.565283   0.560213   -0.136944 
C  1.22635   -1.03215    1.4109    0.121593   0.939435   -0.441796 
C  0.500816  -0.277959   0.448295  0.873391   0.0705734   1.53738  
C  0.99588    0.0422454 -0.866144  0.483976  -0.90395    -1.40567  
C  2.23523    0.382632  -1.27386  -0.463879  -1.37962     1.41689  
C  2.7339     0.494077  -2.62682  -0.154836   0.905611   -0.625165 
C  2.45138   -0.342245  -3.72375  -0.1239     0.23235     0.942927 
C  2.98421   -0.0914189 -4.96237   0.0884849  0.161233    0.4515   
C  3.83523    0.989469  -5.1458   -0.595397  -0.187024    0.0956109
N  4.34951    1.22541   -6.44899   1.06985    0.688503    0.0338696
O  5.54107    1.4385    -6.54369   0.227929  -0.0399603   0.170457 
O  3.58857    1.27574   -7.37428  -0.845604  -0.326608   -0.590487 
C  4.04925    1.88261   -4.11872   0.410354   0.600341    0.631635 
C  3.48975    1.64411   -2.86636   0.465223  -0.0207469  -0.875596 
C -0.691369   0.310194   0.859298 -0.181219  -0.570803    0.0784302
C -1.16397    0.129749   2.14366   0.782502  -0.696916    0.332506 
H -1.39865   -1.94391    5.93928   0.255536  -0.406797    0.212204 
H -1.03787   -2.91341    4.45291   0.350843   0.919194    0.0263405
H -2.45001   -1.85138    4.58861  -1.14729   -0.645643   -0.259388 
H -0.0100415  0.0174128  6.09271   0.898601  -0.122888    1.36392  
H -0.201503   1.3603     4.98941  -0.516977  -0.994984   -0.388215 
H -1.63953    0.595801   5.78966   0.115562   0.560511    0.281511 
H  1.49385   -1.53515    3.43287  -0.169489  -0.412824    0.260593 
H  2.22036   -1.41873    1.20582  -0.250711   0.00172962 -0.403225 
H  0.227138  -0.186802  -1.60317   0.114856   0.535922   -0.303495 
H  3.01189    0.450257  -0.49583  -0.371401   0.374372   -0.347417 
H  1.79662   -1.17907   -3.57253  -0.0793193 -0.233868    0.01926  
H  2.76512   -0.736102  -5.77293  -0.132332  -0.422241   -0.613473 
H  4.64854    2.78781   -4.26741  -0.232083  -0.461633   -0.0794795
H  3.63651    2.39159   -2.10649   0.0145709 -0.10378     0.217171 
H -1.29744    0.852742   0.145782  0.10653    0.0711107   0.0134345
H -2.13829    0.485772   2.35113  -0.603348   0.443832    0.514626 
36
Energy=-232.820518159 Properties=species:S:1:pos:R:3:forces:R:3
C  5.5967    3.20921  -1.77925   -0.151524  -0.625566   0.42649  
N  5.31638   2.69602  -0.448765   1.03879    1.80343   -0.743973 
C  6.17553   3.13621   0.631075  -0.870613   0.157893   0.14164  
C  4.1977    1.93796  -0.211837  -1.57789   -1.03616    0.352158 
C  2.91544   2.52043  -0.122821   0.512776  -0.614519   0.398818 
C  1.79705   1.74635   0.0941448 -0.262148  -0.782724   0.543832 
C  1.89303   0.346371  0.323629   0.513857   1.09494   -0.634712 
C  0.811406 -0.566616  0.56704   -1.27371   -0.355274   0.348599 
C -0.304873 -0.707151 -0.176105   0.750074   0.541579  -0.304137 
C -1.44687  -1.54893   0.0792006 -0.27057   -0.0557687  0.0598293
C -1.62185  -2.33628   1.2333     0.335699   0.359246  -0.463845 
C -2.72594  -3.13551   1.38572    0.227731   0.265575  -0.323797 
C -3.68357  -3.1947    0.382904   0.303503   0.453363   0.401686 
N -4.8239   -4.01597   0.591354  -0.557633  -0.655593  -1.04187  
O -4.99465  -4.93773  -0.180256   0.203767  -0.0826331 -0.141218 
O -5.59458  -3.72579   1.46288   -0.251732   0.324384   0.937261 
C -3.5919   -2.36104  -0.710263  -0.0127136  0.386143  -0.806689 
C -2.48426  -1.53026  -0.856076  -0.557049  -0.515771   0.162176 
C  3.15886  -0.228466  0.265517   0.245751   0.342652  -0.239464 
C  4.26849   0.53239  -0.0432405 -0.426803   0.986211  -0.128484 
H  6.56283   2.80077  -2.06114    0.488462   0.355148  -0.23152  
H  5.54928   4.29847  -1.96611    0.0398482 -0.354218   0.532046 
H  4.88625   2.71545  -2.40762   -0.563282  -0.0551221 -0.691923 
H  6.95698   2.42931   0.672552   1.39139   -0.781715   0.504193 
H  6.63841   4.14358   0.541913  -0.742911  -0.492114  -0.284306 
H  5.57345   3.06869   1.54355    0.314547   0.236624   0.0790307
H  2.79565   3.58648  -0.0779489  0.157863   0.237505  -0.395806 
H  0.867914  2.28915   0.241222  -0.105219  -0.452995  -0.162129 
H  0.957909 -1.1909    1.44763   -0.112682   0.0557365 -0.098811 
H -0.332258 -0.168199 -1.13625   -0.141692  -0.0463272  0.583633 
H -0.874257 -2.28897   2.00188    0.103671  -0.102801   0.159386 
H -2.83576  -3.72526   2.25793   -0.128068  -0.426199   0.617633 
H -4.38041  -2.33079  -1.47051    0.305841  -0.125947   0.402085 
H -2.47577  -0.856816 -1.69516    0.216146   0.0209972 -0.0974551
H  3.27006  -1.29784   0.387385  -0.0304475  0.0608931  0.0552015
H  5.17585   0.013702 -0.206807   0.886979  -0.120874   0.0844407
36
Energy=-233.211770216 Properties=species:S:1:pos:R:3:forces:R:3
C  4.26438  -1.48337   -0.795598    0.360122   0.280378  -0.0470481 
N  3.08114  -1.75144   -1.5923      3.04637   -0.82417   -0.672451  
C  3.19734  -2.27881   -2.92271     0.878057  -0.806488  -0.0882538 
C  1.88114  -1.36331   -1.15674    -1.92576    1.92526    1.12335   
C  1.58605   0.0341137 -0.9901      0.447408  -0.941032  -0.557295  
C  0.361151  0.47893   -0.616355   -0.516421  -0.0283368  0.143084  
C -0.674081 -0.426501  -0.327737    0.554762   0.785597  -0.267205  
C -1.98799  -0.0457901  0.0739841  -0.329495  -0.0348314  0.33149   
C -2.31878   1.02124    0.805784   -1.20988    0.181128   0.369099  
C -3.68515   1.31154    1.24781    -0.0353463 -0.277051  -0.84959   
C -4.8207    0.59587    0.765742    1.78111    0.0195513 -0.191771  
C -6.06828   0.963916   1.11269    -0.53738    1.10659    0.560971  
C -6.25427   2.07476    1.95892    -0.495002  -0.228621   0.155757  
N -7.5863    2.49383    2.30626     0.0495327  0.244129  -0.468362  
O -8.52573   1.86026    1.8685      0.0243759 -0.289161   0.0205459 
O -7.70994   3.51439    2.95518     0.115528  -0.0157435  0.217491  
C -5.17825   2.8036     2.4472     -0.474516   0.341245  -0.162471  
C -3.92001   2.43568    2.03428     0.0175791 -0.0607036  0.500187  
C -0.368979 -1.74828   -0.485728   -0.819068  -2.30358    0.508315  
C  0.874252 -2.2554    -0.831921   -0.787875  -0.131177  -0.141149  
H  4.35443  -2.22885    0.00126295  0.169231  -0.366311  -0.178304  
H  4.18469  -0.548563  -0.243423   -0.166039   0.367473  -0.200304  
H  5.21361  -1.43696   -1.37468    -0.827876  -0.193474   0.153154  
H  4.01192  -3.07295   -3.03819    -1.03537    0.940064   0.339966  
H  2.23539  -2.69393   -3.1647     -0.308922  -0.500331  -0.243901  
H  3.38016  -1.49806   -3.66877     0.271433   0.163507   0.0067755 
H  2.2871    0.77737   -1.32951     0.421004  -0.122389   0.130781  
H  0.166562  1.52928   -0.639694   -0.147788   0.43025    0.185213  
H -2.77438  -0.750064  -0.128148   -0.0186228 -0.303924  -0.205051  
H -1.60002   1.7273     1.14545     0.5416     0.349809   0.0643987 
H -4.68166  -0.207484   0.0520435  -0.0236242  0.0577423  0.202597  
H -6.89796   0.495579   0.649007   -0.725253  -0.325217   0.00791297
H -5.36101   3.71122    3.04266     0.127992  -0.664879  -0.274083  
H -3.11809   3.03145    2.40675     0.623724   0.15178   -0.0132443 
H -1.1667   -2.48733   -0.222424    0.667926   0.576895  -0.309032  
H  0.969285 -3.34311   -0.87786     0.286498   0.496025  -0.15157   
36
Energy=-232.520167351 Properties=species:S:1:pos:R:3:forces:R:3
C -5.96367   2.92636   -1.30139   -0.0306144   0.373305   0.0103078 
N -5.69847   1.90494   -0.304863  -2.25113     1.85011   -0.0979105 
C -6.62268   1.65815    0.76606   -0.80574     0.514902   0.292348  
C -4.51353   1.29232   -0.273629   3.10523    -0.066814  -0.0680057 
C -3.31893   2.03615    0.0218268 -1.10158    -0.328934   0.144672  
C -2.10352   1.44577    0.132004   0.281307   -0.393525   0.1026    
C -1.95328   0.0658236 -0.0870538  0.131512    1.00301    0.0303438 
C -0.710353 -0.620476   0.0512691  0.591071   -0.218723  -0.602282  
C  0.509661 -0.0781684  0.0825171  1.18311    -0.480344   2.49545   
C  1.72559  -0.886593   0.517399  -0.187778    0.850306  -1.87723   
C  2.80267  -0.60776    1.4097    -2.40922     1.08977   -0.492876  
C  3.96516  -1.28097    1.32191    0.541608   -1.09924   -0.993576  
C  4.12127  -2.27028    0.331175   0.463791    0.213272  -0.0135229 
N  5.39334  -2.92799    0.179779  -0.262092   -0.692563   0.491238  
O  5.6254   -3.52657   -0.851449  -0.129016    0.286361  -0.179674  
O  6.12499  -2.95558    1.15028    0.13903     0.359833   0.0459378 
C  3.10153  -2.57076   -0.561727   0.683382   -0.206672  -0.243674  
C  1.94574  -1.83141   -0.480721   0.281361   -1.0648     0.346679  
C -3.09973  -0.618886  -0.373349  -0.71608    -2.16662   -0.951497  
C -4.35834  -0.0586414 -0.530463   0.285827   -0.593154   0.336195  
H -5.93166   2.49083   -2.30544   -0.384893   -0.230667   0.00973172
H -5.17291   3.67369   -1.33737    0.221027    0.309092   0.307995  
H -6.92145   3.47551   -1.16123    0.60124    -0.716969   0.120568  
H -7.18332   2.58958    1.12053    0.782241   -1.05073   -0.587683  
H -7.31516   0.928706   0.385798  -1.04952    -0.321837   0.140005  
H -6.1533    1.19465    1.6404     0.253976    0.310776  -0.200949  
H -3.38755   3.06317    0.33749   -0.296771    0.221171  -0.273787  
H -1.27941   2.0277     0.483894   0.424943    0.207258  -0.0192678 
H -0.756338 -1.69082   -0.0353993 -0.183938   -0.375466   0.445996  
H  0.669179  0.972951   0.0680316 -0.00973859  0.655236   0.094917  
H  2.71138   0.206889   2.11828   -0.138472   -0.0977489 -0.0160779 
H  4.7901   -0.976066   1.91285    0.598471   -0.113948   0.46821   
H  3.28282  -3.29384   -1.37169   -0.121822    0.38235    0.566896  
H  1.19281  -2.06971   -1.197     -0.442562    0.165577  -0.293591  
H -2.99634  -1.71154   -0.590842  -0.14785     0.873349   0.259539  
H -5.17137  -0.737055  -0.800645   0.0996972   0.553086   0.201974  
36
Energy=-232.871520357 Properties=species:S:1:pos:R:3:forces:R:3
C -6.77012    0.927615 -0.762565   -0.193173   0.221212   0.00657275
N -6.06856   -0.212331 -0.201339   -3.25631    0.431918  -0.265655  
C -6.77795   -1.25756   0.481416   -0.456387  -0.701879  -0.601706  
C -4.73453   -0.234559 -0.186417    2.76694    1.13534    0.398595  
C -4.0006     0.732831  0.583745   -0.930904  -0.842296  -0.188469  
C -2.64886    0.707829  0.684304    0.590357  -0.21151   -0.107428  
C -1.89511   -0.254189 -0.00937258 -0.571651   0.652053   0.515108  
C -0.472983  -0.351241  0.0227096   0.524689   0.105328  -0.0830936 
C  0.393185   0.664994  0.0457208   0.932886  -0.835878   0.241592  
C  1.84196    0.436774  0.0510142   0.0227178  0.015892   0.492587  
C  2.49      -0.740653  0.528268   -2.07312    0.810914  -0.320642  
C  3.83289   -0.815849  0.585377    1.39098    1.06334   -0.165796  
C  4.60798    0.286031  0.173345   -0.194612   0.0570147  0.0345606 
N  6.04364    0.258933  0.273345    0.803495  -0.899849   0.415043  
O  6.65367   -0.337052 -0.591657   -0.244664   0.192641  -0.124219  
O  6.57208    0.736789  1.25841    -0.450351   0.237805  -0.268768  
C  4.01946    1.4538   -0.292897    0.743378  -0.0696759  0.472339  
C  2.64662    1.5198   -0.290976    0.0920202 -0.0423737 -0.423926  
C -2.61259   -1.15787  -0.739947    0.251138  -1.72146   -1.71867   
C -3.98963   -1.15519  -0.902461    0.538722  -0.490492   0.117401  
H -6.73262    0.888756 -1.85614    -0.33278   -0.252637  -0.159072  
H -6.26992    1.86793  -0.537375    0.18164    0.0919671  0.419693  
H -7.82587    1.03453  -0.427133    0.762682  -0.410893  -0.148567  
H -6.84834   -2.24159  -0.0967468   0.138013   1.05683    0.554543  
H -6.26073   -1.40842   1.41198     0.250105  -0.579988   0.512813  
H -7.79447   -0.952955  0.752535    0.135352   0.0419045 -0.336856  
H -4.52204    1.40223   1.2464     -0.365089   0.171784  -0.211587  
H -2.17258    1.36845   1.37595     0.340778   0.358698   0.131355  
H -0.0545105 -1.33432  -0.0943248  -0.0642624 -0.348912  -0.00617648
H  0.0822657  1.68169   0.0588598  -0.219977   0.501461  -0.00201804
H  1.89393   -1.55644   0.919769    0.025186   0.0893732 -0.152196  
H  4.28891   -1.64958   1.05404     0.495748  -0.59433    0.0753512 
H  4.65074    2.32283  -0.533774   -0.450596  -0.551609   0.0218668 
H  2.22706    2.43924  -0.630593   -0.501211   0.357601  -0.0783391 
H -2.02994   -1.90744  -1.33202    -0.524202   0.548369   0.544317  
H -4.41209   -1.92371  -1.55451    -0.157521   0.412341   0.409442  
36
Energy=-232.982911348 Properties=species:S:1:pos:R:3:forces:R:3
C  1.73765   -4.83492   0.250238   0.514674  -0.450917  -0.710056 
N  0.495681  -4.54116  -0.442908   0.878917  -1.39572    0.275171 
C -0.0808777 -5.40775  -1.43224    0.568868  -0.524882  -0.322679 
C -0.0516017 -3.33688  -0.268103  -0.120379   3.23383    0.0825403
C  0.631307  -2.15588  -0.722538  -0.393684  -1.10863   -0.0722674
C  0.0848857 -0.91872  -0.628807  -0.398138   0.380064   0.0979517
C -1.17362   -0.733194 -0.0316968  0.90326    0.0680175 -0.629727 
C -1.8175     0.532446  0.0965644 -0.333851   0.832218   0.589585 
C -1.2222     1.72404   0.192689   0.368207   1.35481    0.259721 
C -1.81484    3.05165   0.428499  -1.70599   -1.03321   -0.191496 
C -3.07138    3.10928   1.10068    1.11809   -1.03649   -0.53036  
C -3.75617    4.26499   1.18842    0.0344619  1.32887   -0.536868 
C -3.22652    5.43182   0.603077  -0.222891   0.274043   0.313263 
N -3.96531    6.6653    0.660788  -0.413092  -0.227276  -0.32846  
O -4.91834    6.73043   1.41116    0.0459665 -0.115956   0.233668 
O -3.65291    7.55612  -0.105239   0.286575   0.0102235  0.0644759
C -2.00977    5.42067  -0.065371  -0.472352   0.318315  -0.20099  
C -1.35892    4.21586  -0.183173   0.578276  -0.0562587  0.369777 
C -1.80027   -1.86765   0.398989  -1.90603   -0.720877   1.42396  
C -1.27166   -3.14885   0.357406  -0.669519   0.399187  -0.124615 
H  2.52637   -4.98405  -0.494423   0.389296   0.307403  -0.0297821
H  1.6924    -5.80082   0.750332  -0.403541  -0.190383   0.286959 
H  2.0737    -4.09337   1.009     -0.694606  -0.245973  -0.839931 
H  0.563178  -5.54819  -2.36659   -0.537986   0.221184   1.05156  
H -0.223931  -6.3495   -0.933386   0.02211   -0.973517  -0.186378 
H -1.07748   -5.08828  -1.75524    0.389878   0.363016   0.160278 
H  1.52767   -2.2447   -1.31224    0.271915  -0.327002   0.208693 
H  0.581241  -0.100264 -1.10357    0.201111   0.445474  -0.0215725
H -2.87893    0.512677  0.264609  -0.368408  -0.176976  -0.15445  
H -0.166747   1.84216   0.142044   0.868572  -0.407798  -0.365382 
H -3.51582    2.19692   1.48036    0.21105    0.125255   0.076801 
H -4.73886    4.25992   1.58466   -0.59542    0.313112   0.454018 
H -1.66164    6.33089  -0.577275  -0.153382  -0.57036    0.431516 
H -0.440421   4.23704  -0.724151   0.492582  -0.338016  -0.299951 
H -2.78528   -1.73805   0.913623   0.76206   -0.164983  -0.496144 
H -1.88273   -3.94987   0.780747   0.483399   0.0902101 -0.338831 
36
Energy=-231.951879446 Properties=species:S:1:pos:R:3:forces:R:3
C -3.17363   -4.77545   -2.61218    0.513321   -0.635823   -0.42938   
N -2.5204    -3.54356   -3.01838   -1.27205    -1.22774    -1.37677   
C -2.12026   -3.26377   -4.36895    0.241101   -0.29699    -0.262333  
C -2.14188   -2.6861    -2.06873    1.42874     1.00442     2.73035   
C -1.122     -3.05276   -1.12372   -0.662581    0.142453   -1.07022   
C -0.656813  -2.19176   -0.185524   0.344215    1.0645      0.727096  
C -1.19473   -0.898838  -0.0680691  0.0614958   1.41396    -1.11237   
C -0.823868   0.288166   0.691813   1.57033    -1.25509     1.74208   
C -0.988653   1.61127    0.615976  -1.70372     2.07216     0.793879  
C -0.8892     2.7163     1.68192    2.42603    -1.93009    -1.18568   
C -0.602731   4.07841    1.37103   -0.941422   -1.83994    -1.12888   
C -0.0123231  4.88414    2.27354    0.415721   -0.0922411   1.50764   
C  0.332221   4.37268    3.54017   -0.00745254  0.227005    0.170984  
N  0.999269   5.20437    4.50674    0.526376    0.476318   -0.384185  
O  0.649798   6.36451    4.59333   -0.245016   -0.00177712 -0.0918935 
O  1.93567    4.73813    5.1262    -0.313209   -0.357758    0.0590004 
C  0.0769811  3.05198    3.88373    0.449331    0.325842    0.334146  
C -0.479306   2.24042    2.92406   -0.435452    0.206628    0.717386  
C -2.16686   -0.575182  -0.971043  -2.38475     1.0518     -1.05681   
C -2.7002    -1.42796   -1.92549    0.100474    0.765401    0.104283  
H -2.41072   -5.53732   -2.42152    0.0449308  -0.220934    0.487737  
H -3.74141   -5.20369   -3.4364    -0.251528    0.303252   -0.215213  
H -3.86487   -4.71106   -1.74236    0.718174    0.476997   -0.546167  
H -1.00007   -3.37782   -4.56825   -1.1693      0.01161     0.38846   
H -2.67856   -3.95593   -4.97347    0.0822159  -0.392923   -0.610682  
H -2.42199   -2.2658    -4.70455    0.156382    0.07613     0.295359  
H -0.574452  -3.97102   -1.25061   -0.298496   -0.307185   -0.0551652 
H  0.191567  -2.47678    0.398134   0.312591   -0.101388    0.448942  
H -0.202938  -0.0718001  1.4919     0.294463    0.198869    0.951499  
H -1.50064    2.07888   -0.190076  -0.353149   -0.108685   -1.08873   
H -0.794258   4.44922    0.371088  -0.0690633  -0.107123    0.0544265 
H  0.299625   5.85373    1.98151    0.0733194   0.768882    0.0780198 
H  0.428107   2.66391    4.85216   -0.313221    0.263728   -0.56639   
H -0.638582   1.22612    3.21141   -0.111396   -0.527086   -0.168545  
H -2.63668    0.435169  -0.86932    0.410713   -0.968048   -0.248261  
H -3.50488   -1.03071   -2.54915    0.361887   -0.479129    0.00639501
36
Energy=-232.029152631 Properties=species:S:1:pos:R:3:forces:R:3
C -5.71499   -0.730138  3.53762  -0.258499   -0.125055    0.179684 
N -5.48106   -0.912831  2.11682  -2.363       0.0281588   1.66624  
C -6.50172   -1.42954   1.2489   -0.719441    0.632294   -0.326534 
C -4.2535    -0.745457  1.62141   3.02839    -0.328634   -0.180868 
C -3.18029   -1.60962   2.03262  -1.23204     0.376685   -0.452195 
C -1.934     -1.52193   1.50633   1.11295     0.204174   -0.938046 
C -1.62457   -0.53568   0.554297 -0.660286    0.981319   -0.582354 
C -0.449876  -0.20279  -0.23022   2.0323     -1.32759     0.103805 
C  0.0157093  0.899636 -0.823007  0.309508    1.25908     0.184231 
C  1.32811    1.33605  -1.42919  -0.00438731 -3.05032    -0.585178 
C  1.50265    1.05574  -2.81664  -1.37488     0.29016     1.27846  
C  2.73065    1.03011  -3.36766   1.49445     0.264303    0.410358 
C  3.85874    1.27799  -2.56104   0.0776228  -0.386858   -0.270284 
N  5.174      1.1645   -3.13612   0.302138    0.816915   -0.0374448
O  6.09859    0.810741 -2.43216  -0.317922   -0.191491    0.155367 
O  5.31235    1.5523   -4.27998  -0.22766    -0.303725   -0.173335 
C  3.73607    1.54976  -1.20512   0.631335   -0.230081   -0.412872 
C  2.47439    1.51807  -0.660873 -0.422409    0.553596    0.161866 
C -2.65706    0.278091  0.184317 -1.28514     2.24513    -0.60057  
C -3.93761    0.251884  0.715494  0.216554    0.123611   -0.686236 
H -6.26655    0.201653  3.70004  -0.435198   -0.0761057  -0.0102259
H -4.79371   -0.565076  4.09358   0.309557   -0.287879   -0.31302  
H -6.2464    -1.57202   4.03501   0.170739    0.381936   -0.487213 
H -6.80868   -0.727194  0.400364  0.462908   -0.699926    0.99018  
H -6.11172   -2.34845   0.84924   0.0250295  -0.506999   -0.733521 
H -7.40636   -1.706     1.80099   0.177723    0.348637    0.051502 
H -3.38569   -2.46919   2.64748  -0.241533    0.144229    0.349994 
H -1.21765   -2.27531   1.75312   0.501507   -0.193187    0.225565 
H  0.153625  -1.08736  -0.322881  0.909171   -0.302028    0.0523145
H -0.545666   1.80101  -0.876752 -1.08946     0.639815    0.464021 
H  0.643092   0.786504 -3.41893   0.00627364  0.104989    0.150862 
H  2.84618    0.702443 -4.36866   0.302013    0.00809603 -0.727814 
H  4.641      1.66247  -0.588572 -0.599016    0.0281527  -0.393074 
H  2.41766    1.70553   0.387166 -0.364419   -0.0761966   0.5527   
H -2.4223     1.09572  -0.542498 -0.451546   -0.829929    0.621824 
H -4.64307    0.998489  0.342442 -0.0233264  -0.515273    0.311807 
36
Energy=-232.121456226 Properties=species:S:1:pos:R:3:forces:R:3
C -6.3434   -0.576296 -2.76877   -0.0630804 -0.157079   -0.35264   
N -5.3549    0.449107 -2.48918   -2.18223    0.730193   -1.39924   
C -5.41302   1.73724  -3.1213    -0.23446    0.117731   -0.688765  
C -4.27637   0.157762 -1.75963    2.62519   -1.86654     0.850303  
C -3.30597  -0.78681  -2.24311   -0.943132   0.981568    0.0542207 
C -2.16217  -1.06303  -1.56981    0.944707   0.0614122   0.847681  
C -1.89659  -0.460431 -0.328381   0.0883189  1.66466    -0.855388  
C -0.667461 -0.41041   0.448816   1.86494   -1.65064     0.0335376 
C  0.294139  0.473929  0.725905  -0.172094   0.964361    0.168301  
C  1.56497   0.451709  1.52109   -0.310135  -2.83712    -0.2129    
C  2.63678  -0.294556  0.948053  -1.59359    0.754714   -0.421589  
C  3.69237  -0.672106  1.69337    0.52202    0.0856371   1.44155   
C  3.73555  -0.330011  3.0593     0.394841   0.0465916  -0.0896815 
N  4.84289  -0.757772  3.87256   -0.0914051 -0.641571    0.0674132 
O  5.8038   -1.25646   3.32162   -0.0011417  0.183287   -0.19631   
O  4.72974  -0.676758  5.08027   -0.0625844  0.272595   -0.0584837 
C  2.71212   0.390612  3.65989    0.473594  -0.353338    0.269061  
C  1.62409   0.717111  2.88618   -0.187044   0.622864   -0.305461  
C -2.83522   0.427303  0.114387  -1.03196    1.14868     1.86144   
C -4.03437   0.718709 -0.517881   0.290095   0.177237    0.376741  
H -6.71166  -1.01183  -1.83415   -0.207601   0.377659    0.142455  
H -5.90407  -1.43275  -3.27729    0.22672   -0.115529   -0.447138  
H -7.20317  -0.237964 -3.38916    0.743954   0.127945    0.566611  
H -5.17385   1.72448  -4.23941   -0.236345  -0.106714    1.1211    
H -6.41754   2.08491  -2.95916   -0.642518   0.516129   -0.42107   
H -4.76174   2.47864  -2.64616    0.135247  -0.469554   -0.029909  
H -3.38139  -1.17181  -3.2457    -0.4005    -0.134009   -0.0537108 
H -1.42096  -1.66993  -2.04301    0.357557  -0.398648   -0.0529598 
H -0.47806  -1.42895   0.735136   0.530056  -0.584767    0.687123  
H  0.252678  1.48521   0.400179  -0.830138   0.904653   -0.6632    
H  2.56581  -0.626111 -0.081078  -0.0766024  0.171162    0.0804305 
H  4.41583  -1.3261    1.27912    0.743689  -0.264348   -0.122066  
H  2.74002   0.574549  4.74485    0.0214391 -0.00399281 -0.729302  
H  0.844746  1.24772   3.384     -0.651841   0.169563   -0.00345133
H -2.66266   0.887889  1.11936   -0.110017  -0.235656   -0.930302  
H -4.70062   1.4233   -0.0139777  0.066054  -0.259138   -0.534411  
36
Energy=-232.119599153 Properties=species:S:1:pos:R:3:forces:R:3
C -5.64403   3.4832    -1.25596   -0.39682    0.191084    -0.352765 
N -4.77361   2.62275   -2.03678   -1.88971    2.24251     -0.687868 
C -4.94607   2.43957   -3.45051    0.254506   0.722603    -0.555707 
C -3.88601   1.85625   -1.40038    1.07439   -2.05518      2.11686  
C -4.32916   0.825379  -0.501174   0.0752622  0.787721    -1.13687  
C -3.46819  -0.0218103  0.114401   1.14502   -0.859642     0.264446 
C -2.08087   0.105511  -0.0698119  0.736567   0.65788     -0.882094 
C -0.916024 -0.639836   0.37152   -1.07339   -1.48383      0.867975 
C  0.38289  -0.37209    0.5285    -1.10753    0.000935944  1.91237  
C  1.20247  -1.28364    1.3981     1.13122    0.208817    -1.11393  
C  1.64346  -1.21636    2.75274   -1.78655    1.43272     -1.62258  
C  2.60919  -2.03692    3.207      1.03483   -1.04194     -0.724606 
C  3.19582  -2.97068    2.3303     0.326423   0.139034     0.168188 
N  4.29009  -3.79019    2.78275   -0.555835  -0.654412     0.489491 
O  4.76241  -4.60333    2.0138     0.0765113  0.296189    -0.207166 
O  4.60286  -3.71553    3.95516    0.142682   0.301675    -0.0246174
C  2.80138  -3.06726    1.0027     0.727687  -0.285512     0.161654 
C  1.8503   -2.18182    0.554914   0.0128699 -0.90843      0.297787 
C -1.68278   1.09569   -0.921999   1.3973     2.08032     -0.906193 
C -2.51843   2.00784   -1.54836    0.617409  -0.309636    -0.231048 
H -6.02322   4.27925   -1.90506   -0.235321  -0.31145     -0.0873588
H -5.10566   4.03481   -0.487196   0.386431  -0.305885     0.187725 
H -6.49506   2.97311   -0.751866   0.333224   0.0657236   -0.399112 
H -4.12536   2.90687   -4.09518   -0.798952  -0.48667      0.79036  
H -4.98465   1.37678   -3.60924    0.236821  -0.586449    -0.510535 
H -5.90942   2.82713   -3.79888    0.219867   0.187705     0.208367 
H -5.37648   0.58662   -0.428929  -0.206148   0.3767       0.0675844
H -3.86461  -0.84839    0.663268  -0.084491  -0.319469     0.475474 
H -1.2326   -1.63674    0.618983   0.0987594 -0.596705     0.77305  
H  0.818523  0.548222   0.222302   0.355481   0.539342     0.121492 
H  1.24964  -0.445539   3.40451   -0.141203  -0.097177    -0.102358 
H  3.00444  -1.88903    4.17892    0.241882  -0.227392     0.691315 
H  3.33284  -3.75338    0.32555   -0.390892   0.345763     0.462872 
H  1.58858  -2.26561   -0.475243  -0.271482   0.246635    -0.476535 
H -0.580827  1.24007   -1.05136   -1.12832   -0.0729376   -0.115143 
H -2.0415    2.76922   -2.17053   -0.558496  -0.220636     0.0794747
36
Energy=-231.994595944 Properties=species:S:1:pos:R:3:forces:R:3
C  0.255516   2.87784   -4.87347  -0.153929   0.353942  -0.141309  
N -0.491128   1.68366   -4.52253   0.486028   0.477621  -2.7132    
C -1.16333    0.894847  -5.51668  -0.372417   0.0550451 -0.330079  
C -0.704749   1.38067   -3.24076  -0.82283    0.66799    3.00365   
C -1.50085    2.24582   -2.41288   0.408533  -0.713694  -0.972157  
C -1.80175    1.94537   -1.1256   -0.32613   -0.657184   1.19997   
C -1.30065    0.777922  -0.524957  0.227006  -1.58526   -0.259316  
C -1.51028    0.108702   0.750469 -1.3993     1.78996    1.33742   
C -1.09568   -1.00985    1.35086   1.70448   -1.17836    1.42871   
C -1.03437   -1.47386    2.81127  -2.86496    1.00274   -1.49305   
C -1.43052   -2.79678    3.16766   0.86536    1.00607   -1.74914   
C -1.86995   -3.07611    4.4091   -0.349357   0.773545   1.24727   
C -1.94472   -2.04596    5.36715  -0.287919  -0.0999299  0.185667  
N -2.49073   -2.3039     6.67437   0.546764  -0.810592   0.186413  
O -2.04742   -1.67118    7.61176  -0.12093    0.419521  -0.170971  
O -3.27522   -3.22439    6.79777  -0.167036   0.0774237 -0.255699  
C -1.57465   -0.743014   5.06252  -0.173204  -0.174808   0.564666  
C -1.17937   -0.478211   3.77307   0.539497   0.156618   0.378976  
C -0.541285  -0.0246554 -1.32769   2.11477   -1.59706   -0.914484  
C -0.177204   0.252953  -2.63652  -0.119417  -0.646694   0.388186  
H  1.28146    2.80511   -4.498     0.157952  -0.313909  -0.266459  
H -0.126264   3.7601    -4.3626   -0.425056   0.22527    0.0235885 
H  0.270044   3.11473   -5.96076  -0.102578  -0.516568   0.755871  
H -2.28887    1.08172   -5.59275   1.17263   -0.0527704  0.17242   
H -0.680521   1.14576   -6.44413  -0.179258   0.0593552 -0.688441  
H -1.00902   -0.181229  -5.38307  -0.105275   0.105481   0.304804  
H -2.02747    3.07643   -2.85091   0.282068   0.220091  -0.232538  
H -2.50514    2.55887   -0.605501 -0.201296   0.344668   0.410047  
H -2.21086    0.713743   1.29671  -0.228592   0.305128   0.972985  
H -0.481456  -1.72742    0.862673  0.416252  -0.402147  -1.0262    
H -1.44906   -3.57076    2.40958   0.114468   0.109257   0.00967293
H -2.2714    -4.03446    4.61671  -0.126262  -0.641196   0.425252  
H -1.71794    0.0523558  5.80991   0.200787  -0.515536  -0.443412  
H -0.926706   0.536626   3.56568   0.0507604  0.436742  -0.478109  
H -0.0992867 -0.938727  -0.857587 -0.42389    0.851209  -0.698537  
H  0.471149  -0.472633  -3.13393  -0.337719   0.468037  -0.162469  
36
Energy=-232.488838667 Properties=species:S:1:pos:R:3:forces:R:3
C -1.42491   -1.44686    5.61598  -0.488083   0.0428625   0.0799047
N -0.64506   -0.492094   4.84964  -0.122199  -0.682822    3.42974  
C  0.0810785  0.55982    5.50378   0.11735    0.0670359   1.11641  
C -0.71332   -0.490477   3.51709  -1.35827    0.0477353  -2.75546  
C -1.94523   -0.159545   2.85336   0.900004   0.0910475   0.949044 
C -2.04475   -0.0780068  1.50378   0.316779   0.188648   -0.548817 
C -0.939638  -0.36335    0.683958 -1.00764    1.01185     0.672235 
C -0.944496  -0.161971  -0.734776 -0.668187  -0.673481   -1.64913  
C -1.7804     0.55336   -1.49179  -0.622445   1.0127     -0.447787 
C -1.95619    0.77869   -2.96343   1.57473   -2.30561    -0.173908 
C -2.48406   -0.324991  -3.69643   0.15468    0.657172    1.68168  
C -2.37787   -0.378605  -5.03738   0.698126   0.748802   -1.18908  
C -1.7313     0.667325  -5.72487   0.154919  -0.230957   -0.212228 
N -1.53193    0.583617  -7.14856  -0.961916  -0.0180297  -0.242262 
O -1.28075    1.60618   -7.75423   0.341552   0.050444    0.222577 
O -1.74931   -0.481681  -7.69246   0.226233  -0.13975     0.16915  
C -1.19808    1.75807   -5.05154   0.0568814 -0.189552   -0.612839 
C -1.27618    1.75973   -3.67934  -0.488272   0.404655    0.428476 
C  0.217376  -0.682283   1.33569   2.07918   -1.22805    -0.616205 
C  0.36273   -0.812156   2.70851   0.305895   0.226946   -0.555669 
H -1.48696   -2.40198    5.08427   0.469398   0.00852468  0.0688191
H -2.46765   -1.14234    5.68724  -0.427571   0.317746    0.272703 
H -1.06655   -1.61895    6.65545   0.129557   0.267769   -0.880618 
H  0.0026271  0.536344   6.64433   0.0274838 -0.201188   -1.6025   
H  1.10553    0.443888   5.19837   0.890396   0.155127    0.266093 
H -0.218416   1.5578     5.16622  -0.337265  -0.00563094  0.0650602
H -2.78314    0.205271   3.4225   -0.0619515 -0.287924    0.376249 
H -2.94776    0.301502   1.07697  -0.4114    -0.058865   -0.288011 
H -0.303719  -0.853347  -1.25118   0.638661   0.0606962  -0.304485 
H -2.52246    1.19254   -1.0779   -0.428655   0.497813    1.16977  
H -2.90932   -1.16616   -3.16196  -0.0236496  0.200889    0.0493744
H -2.66795   -1.26026   -5.5485   -0.324299  -0.409101   -0.602971 
H -0.632254   2.51919   -5.61037  -0.451477  -0.427793    0.371206 
H -0.834569   2.59875   -3.19172   0.266798   0.232537    0.578681 
H  1.09844   -0.95221    0.701055 -0.653753   0.34112     0.540457 
H  1.34675   -1.1147     3.07515  -0.511595   0.22664     0.174337 
36
Energy=-234.040702822 Properties=species:S:1:pos:R:3:forces:R:3
C -0.22506  -2.7976    -4.75672    0.315458    0.00358055  0.0847391
N -0.937835 -2.67071   -3.51996   -0.0894974   0.148975   -0.0763943
C -2.34951  -2.97558   -3.53476    0.0382275   0.0717002  -0.373765 
C -0.383039 -1.96205   -2.49209    0.00830343  0.0552364   0.252568 
C  0.658677 -1.04217   -2.69237    0.0719939   0.0356978  -0.384975 
C  1.24709  -0.401166  -1.6395     0.156389    0.37937     0.628972 
C  0.800944 -0.590142  -0.309714   0.178616   -0.129751   -0.703246 
C  1.33491   0.0924728  0.8227    -0.436221   -0.0669762   0.759112 
C  2.29332   1.02606    0.86376    0.533969    0.724406   -0.120953 
C  2.75837   1.78629    2.01968   -0.427061   -0.787633   -0.162302 
C  2.3772    1.49056    3.34224    0.2849      0.201232   -0.0994724
C  2.85743   2.22472    4.40399   -0.137949   -0.107109   -0.159497 
C  3.76039   3.26835    4.16849   -0.465438   -0.248295    0.169926 
N  4.238     4.02852    5.27487   -0.187003   -0.19142     0.0422337
O  3.83389   3.72888    6.38152   -0.0234255  -0.0400911   0.160852 
O  5.00891   4.93529    5.05562    0.32784     0.34285    -0.128839 
C  4.15078   3.57317    2.87114   -0.0075539  -0.329568    0.0114114
C  3.65197   2.83227    1.82068    0.326992    0.333791    0.17532  
C -0.252928 -1.49022   -0.110419   0.138951   -0.0669689  -0.605964 
C -0.81096  -2.16278   -1.17184   -0.268611    0.059661    0.0238949
H -0.299007 -3.82562   -5.10026   -0.172304   -0.123032   -0.239324 
H  0.828414 -2.60307   -4.55604   -0.0270722  -0.0816116  -0.191883 
H -0.577082 -2.10547   -5.52815   -0.0439096  -0.0599435  -0.0630343
H -2.5608   -3.96503   -3.13229   -0.0268152  -0.111697    0.109244 
H -2.88033  -2.21643   -2.96973   -0.192053   -0.011844    0.195146 
H -2.73302  -2.94365   -4.56642    0.220333   -0.016951    0.243383 
H  0.978334 -0.784409  -3.70078   -0.0298209  -0.121528    0.301672 
H  2.05682   0.302725  -1.83954   -0.30149    -0.223572    0.0997199
H  0.809356 -0.176349   1.73817    0.209707    0.086378    0.0187214
H  2.75972   1.3124    -0.0818484 -0.0254975  -0.0303654   0.312534 
H  1.74219   0.652439   3.53916   -0.27156    -0.171314    0.0126233
H  2.52219   1.98632    5.40801    0.233157    0.155695   -0.119668 
H  4.88005   4.34217    2.71827    0.115626    0.287098   -0.0766132
H  3.98767   3.05772    0.828774   0.0423953   0.085056   -0.322958 
H -0.628902 -1.69923    0.871678  -0.0126908   0.0765153   0.293478 
H -1.61996  -2.84502   -0.971855  -0.0568863  -0.127573   -0.0666622
36
Energy=-233.114559324 Properties=species:S:1:pos:R:3:forces:R:3
C  6.8142    1.78235   0.207846  -0.0855041  0.434837    0.729507 
N  5.60166   2.16622  -0.453984   0.502716  -0.160056   -0.291569 
C  5.55995   3.48971  -1.03119   -0.548146  -0.0402541   0.109701 
C  4.46682   1.43262  -0.252779  -0.362471  -0.0976061  -0.183036 
C  4.30354   0.595286  0.86242    0.387883   0.056564   -0.0145516
C  3.1912   -0.184827  1.00311   -1.19406   -0.6285     -0.0952399
C  2.13131  -0.145502  0.066009  -0.339364   2.26755     0.110233 
C  0.778158 -0.646814  0.255371   0.434753  -2.49233     0.0510407
C -0.485211 -0.218942  0.142923   0.513018   0.972646   -0.779298 
C -1.73241  -0.979624  0.121239   0.590619  -0.743       0.365855 
C -1.81203  -2.29263  -0.380346  -0.0538172  0.348152    0.371532 
C -2.98494  -3.01153  -0.314082  -0.0920559  0.0308662   0.0999707
C -4.11267  -2.43753   0.284838   0.637874  -0.100039   -0.447911 
N -5.32029  -3.19253   0.326859  -0.582683   0.0877509   0.129851 
O -6.3378   -2.64629  -0.052695   0.0718447  0.148749    0.047941 
O -5.27494  -4.32487   0.751536   0.227599  -0.273898   -0.0556557
C -4.05287  -1.14471   0.788284   0.0853001 -0.298331   -0.146671 
C -2.87196  -0.43786   0.704448  -0.23156    0.0439551  -0.0219363
C  2.28243   0.705917 -1.03524    0.687742   0.254652    0.305762 
C  3.4243    1.45585  -1.19037    0.0846768  0.106794   -0.0971678
H  6.65632   0.839934  0.724807   0.344373  -0.0820784  -0.295475 
H  6.99473   2.53893   0.971335   0.546333   0.0847562   0.3155   
H  7.68674   1.72137  -0.450188  -0.284221   0.0152663  -0.128656 
H  6.54127   3.95676  -1.09836   -0.013983  -0.343585   -0.0097121
H  5.10782   3.41701  -2.01488    0.129144   0.240211   -0.297343 
H  4.91701   4.1449   -0.423107   0.0918378 -0.00153853 -0.0362315
H  5.04117   0.596035  1.6633    -0.265482  -0.109852   -0.221242 
H  3.10668  -0.824728  1.88318   -0.120026   0.228924   -0.22455  
H  0.973546 -1.70948   0.393597  -0.90409   -0.499551    0.476603 
H -0.642364  0.844485 -0.0523297  0.0579352 -0.064334    0.259992 
H -0.938388 -2.76535  -0.77753    0.276319  -0.0162367  -0.248534 
H -3.01826  -4.01133  -0.734263  -0.150965   0.143348    0.180936 
H -4.91186  -0.744033  1.28645   -0.243588   0.204194    0.0533896
H -2.83164   0.545757  1.12666    0.047707   0.314809    0.100136 
H  1.52986   0.771613 -1.79608   -0.31629   -0.0463025  -0.0219669
H  3.49711   2.09748  -2.05232    0.0706326  0.0134688  -0.0912057
36
Energy=-232.832303845 Properties=species:S:1:pos:R:3:forces:R:3
C  5.99867   -2.77072   -1.85246   0.784313   0.43942    -0.20898  
N  5.11355   -1.76776   -2.36885  -0.144309  -0.452447   -0.520783 
C  5.57562   -0.946818  -3.46376  -0.0399046  0.256886    0.402556 
C  4.02448   -1.41779   -1.62189  -0.541656   0.278679    0.079651 
C  3.95098   -1.66611   -0.241889  0.436372  -0.34414    -0.254879 
C  2.82173   -1.37461    0.469074 -1.27471    0.509434    0.417044 
C  1.69904   -0.761027  -0.136054  1.56532    1.5329     -0.94305  
C  0.602369  -0.118156   0.566442 -1.61874   -1.21185     1.07861  
C  0.0685925  1.10111    0.708868  1.86632   -0.114752   -0.340606 
C -1.13279    1.5145     1.43833  -0.631821  -0.31248     0.261977 
C -1.22159    2.02989    2.74539   0.293286  -0.222831   -0.86845  
C -2.43664    2.37279    3.29582  -0.318511   0.0594138  -0.17251  
C -3.60315    2.2306     2.53489   0.988987  -0.24465     0.159281 
N -4.85107    2.57659    3.12911  -0.958953  -0.0497685   0.182585 
O -5.59491    1.66882    3.44606   0.23222    0.0239341  -0.136961 
O -5.11194    3.74977    3.27127   0.213912   0.139978    0.0446493
C -3.53555    1.72698    1.24252  -0.0877191  0.343723    0.426775 
C -2.31064    1.38092    0.712362 -0.280342   0.105651    0.143515 
C  1.7791    -0.491975  -1.50781   0.61688   -0.293477    0.183366 
C  2.90385   -0.827584  -2.2238    0.0767989 -0.0909595  -0.0501773
H  6.44098   -2.39088   -0.935723  0.339422  -0.310308    0.378643 
H  6.80604   -2.8748    -2.5772    0.0370307 -0.261018    0.0407525
H  5.53947   -3.74989   -1.68386  -0.186974   0.309265   -0.0220838
H  6.1163    -1.51653   -4.21791  -0.175184  -0.155597    0.0532694
H  4.71707   -0.452847  -3.90672   0.14256   -0.00799272 -0.237961 
H  6.24923   -0.159971  -3.09022   0.0515568 -0.0215819  -0.0482099
H  4.81806   -2.04721    0.295187 -0.357794  -0.0510474  -0.179905 
H  2.80544   -1.58808    1.53926  -0.0636025  0.191654   -0.279565 
H  0.0722801 -0.984365   0.960444 -0.681312   0.329289    0.853074 
H  0.598111   1.94035    0.251722  0.02826   -0.0622394   0.0817728
H -0.330449   2.20698    3.31017   0.331634  -0.125404    0.182762 
H -2.47129    2.74223    4.31542  -0.120897   0.00143285 -0.222995 
H -4.43324    1.67353    0.661267 -0.237579  -0.153511   -0.188049 
H -2.27055    1.02503   -0.297153  0.0451296 -0.170459   -0.25935  
H  0.959254  -0.0480107 -2.03725  -0.255782   0.209195    0.0647986
H  2.92178   -0.601299  -3.27661  -0.0742104 -0.0743484  -0.100569 
36
Energy=-232.90670846 Properties=species:S:1:pos:R:3:forces:R:3
C  0.378712 -0.53843    5.58906  -0.0260748  -0.20255    0.449832  
N  1.601    -0.381837   4.85696  -0.309097    0.404106   0.420826  
C  2.79765  -0.101707   5.61608   0.311466    0.259685  -0.697553  
C  1.5295   -0.150293   3.51242   0.152906    0.0663964 -0.518869  
C  0.358004  0.313903   2.89309   0.0373298  -0.0183226  0.401758  
C  0.288612  0.466672   1.53754   0.333619    0.0829106 -1.57749   
C  1.40436   0.21921    0.702703  0.397338   -0.824684   1.518     
C  1.57266   0.3361    -0.719904 -1.30668     0.986066  -1.98993   
C  0.880041 -0.317153  -1.66084  -1.09537    -0.307829   0.921879  
C  0.713893 -0.125424  -3.10516   0.869515    0.89917   -0.494939  
C -0.300786  0.647031  -3.70152   0.579514   -0.389773   0.4708    
C -0.301526  0.900774  -5.05523   0.175347   -0.159932  -0.286983  
C  0.737817  0.403646  -5.8506   -0.495727   -0.176944   0.865294  
N  0.714298  0.656276  -7.25263   0.123264    0.507153  -0.83933   
O  1.02122   1.77196   -7.62522  -0.0726796  -0.0921675  0.192807  
O  0.383276 -0.240678  -7.99459   0.0333975  -0.207323   0.147848  
C  1.74943  -0.357691  -5.28012  -0.353675    0.288449  -0.256139  
C  1.72771  -0.608333  -3.92442  -0.00101638  0.0601317 -0.217279  
C  2.5805   -0.222223   1.32104  -0.522062    0.149966   0.721368  
C  2.62816  -0.413629   2.68172   0.154112    0.130629   0.308769  
H  0.573939 -0.269106   6.62331  -0.305371    0.15353    0.114441  
H  0.115213 -1.59597    5.57885  -0.331694   -0.191328  -0.0131177 
H -0.457465  0.0435221  5.18881   0.235529   -0.112746   0.360986  
H  2.61834  -0.0243773  6.6873   -0.138806   -0.171516  -0.186115  
H  3.5214   -0.883259   5.40944   0.316822   -0.19677    0.272387  
H  3.2383    0.849655   5.27971  -0.0181942  -0.084263   0.0845859 
H -0.500153  0.612098   3.49322   0.203224   -0.165536  -0.37746   
H -0.642989  0.825779   1.09674   0.318813   -0.0907525  0.00841953
H  2.19285   1.18536   -1.00394   0.145111   -0.210477  -0.190699  
H  0.223918 -1.12711   -1.33346   0.0214209   0.0861882  0.278175  
H -1.06158   1.08891   -3.09292  -0.268786    0.0195416  0.256528  
H -1.1133    1.47768   -5.48591   0.245062   -0.0596714 -0.034508  
H  2.56028  -0.685501  -5.89788   0.211969   -0.224906  -0.1339    
H  2.53215  -1.16907   -3.49335   0.202562   -0.165896   0.168631  
H  3.45878  -0.449651   0.749684  0.129923    0.0297469 -0.268921  
H  3.55399  -0.753475   3.11448   0.046984   -0.0702841  0.119896  
36
Energy=-233.062865705 Properties=species:S:1:pos:R:3:forces:R:3
C -2.05487  -3.61454   -3.07703     0.367879  -0.141557    0.149902  
N -2.24617  -2.27053   -2.61792    -0.115301  -0.337541   -0.564741  
C -3.40204  -1.57815   -3.13882     0.294071   0.668424    0.278752  
C -1.20889  -1.60208   -2.03162     0.287676   0.379697    0.219978  
C  0.126916 -2.00484   -2.18926    -0.342252  -0.163126   -0.249284  
C  1.13968  -1.36514   -1.53294     1.06054    1.27904     0.854928  
C  0.899015 -0.238054  -0.711447   -1.97234   -0.189804    0.0861074 
C  1.74543   0.691721   0.00980724  2.93514   -0.492491   -0.0137024 
C  2.06627   0.699882   1.30935    -0.505313  -1.14565    -0.137054  
C  3.17967   1.31775    2.03038     0.387971   0.961271   -0.676943  
C  4.53079   1.04821    1.74103    -0.577723   0.251344   -0.00873785
C  5.54544   1.74076    2.36373    -0.0331339 -0.0655143   0.283626  
C  5.22962   2.74848    3.28283     0.0127071 -0.674806   -0.360228  
N  6.29106   3.44657    3.92786     0.336603   0.00433507  0.203039  
O  7.32023   2.83634    4.14285    -0.0506726 -0.0539758  -0.157576  
O  6.10894   4.60208    4.23806    -0.196277   0.268517    0.0868911 
C  3.90267   3.03116    3.57901     0.282541   0.0462375  -0.257753  
C  2.90122   2.32063    2.95175     0.111377   0.064586    0.237453  
C -0.430228  0.178951  -0.57097    -0.271481  -0.92087    -0.501127  
C -1.4477   -0.497122  -1.20186    -0.349922  -0.035236   -0.303114  
H -2.83871  -4.24359   -2.66446    -0.291368  -0.168546   -0.146782  
H -1.10992  -3.97318   -2.66916    -0.189833  -0.225288   -0.117922  
H -2.0282   -3.69506   -4.1683     -0.0564198 -0.0443757  -0.00153534
H -3.91824  -2.13128   -3.92192     0.181902  -0.176087    0.198427  
H -4.07599  -1.37371   -2.3134     -0.48817    0.0211528   0.0314836 
H -3.09561  -0.607695  -3.5592     -0.0692083 -0.145513    0.0181988 
H  0.382046 -2.80389   -2.88349     0.0139864  0.22783     0.294077  
H  2.16335  -1.71374   -1.68028    -0.237137   0.182644    0.0957087 
H  2.35081   1.26032   -0.695011    0.195134   0.328441    0.25065   
H  1.47307   0.0732565  1.97954    -0.0864281  0.0270928  -0.1491    
H  4.7818    0.328494   0.99038    -0.0300418 -0.317425   -0.193695  
H  6.57612   1.48907    2.13654    -0.134821   0.225126    0.122942  
H  3.68313   3.83888    4.2468     -0.0904302  0.168385    0.262787  
H  1.88224   2.57232    3.1656     -0.321626   0.0151892   0.0656982 
H -0.68991   1.01198    0.052077    0.0969154  0.230815    0.125679  
H -2.45486  -0.140577  -1.06606    -0.154541  -0.0523267  -0.0270317 
36
Energy=-233.545433877 Properties=species:S:1:pos:R:3:forces:R:3
C -1.25186    -4.99227  -0.93328     -0.401973  -0.546103   0.116947 
N -1.54821    -4.03549   0.0920635    0.0605049  0.679418   0.0976026
C -2.80613    -4.13992   0.794314     0.275264  -0.749136   0.142379 
C -0.831662   -2.87267   0.122203     0.155952   0.354167   0.146137 
C -0.112543   -2.4064   -0.989966    -0.0646136 -0.149065  -0.153524 
C  0.656346   -1.28014  -0.912351     0.440096   0.83886    0.225826 
C  0.720807   -0.503054  0.268777    -0.0914139 -0.889745  -0.0662712
C  1.46776     0.699652  0.448303    -0.0897973  1.19667   -0.17813  
C  2.46283     1.15926  -0.320084     0.0464758 -0.0672663 -1.06754  
C  3.1412      2.45393  -0.315034    -0.427015   0.153066   0.851703 
C  2.46389     3.66713  -0.0885563    0.366456  -0.376198   0.162318 
C  3.14726     4.85959   0.000712222  0.144984   0.0491368 -0.250861 
C  4.54281     4.86465  -0.110527    -0.786955  -0.215163  -0.150674 
N  5.23182     6.10909  -0.0285773    0.235134   0.469473  -0.200445 
O  4.88621     6.99717  -0.783329    -0.212031  -0.105268   0.0870532
O  6.13078     6.21198   0.775091     0.24665   -0.165432   0.161963 
C  5.22903     3.67764  -0.330853    -0.219084   0.22978    0.340731 
C  4.52617     2.49522  -0.426234     0.175859   0.127248  -0.15255  
C -0.0136758  -0.954237  1.37217     -0.185467  -0.503777  -0.482345 
C -0.751261   -2.11215   1.29762     -0.146777   0.128372   0.0173212
H -2.16876    -5.52863  -1.16118     -0.0791004 -0.0830447 -0.336056 
H -0.551533   -5.71826  -0.520491     0.259298  -0.182021  -0.114131 
H -0.822938   -4.55595  -1.84086     -0.321583  -0.281509   0.285007 
H -2.89329    -3.41036   1.59793      0.0183066 -0.0553851 -0.287871 
H -3.62512    -4.02771   0.0914621   -0.361252   0.164788  -0.127259 
H -2.89271    -5.14291   1.24032      0.0437058  0.176005  -0.0211579
H -0.200684   -2.90893  -1.95184      0.201055   0.257294   0.304496 
H  1.20277    -0.955394 -1.79954     -0.191912  -0.0213843  0.304589 
H  1.08131     1.32283   1.25382      0.322255  -0.0460602  0.0362779
H  2.78699     0.532563 -1.15427      0.120799  -0.0533342  0.320498 
H  1.40538     3.66574   0.0663993   -0.350325  -0.0865077 -0.077775 
H  2.59116     5.77932   0.149437     0.255844  -0.0801784  0.0146153
H  6.29913     3.69782  -0.362867     0.302678  -0.0419563 -0.105881 
H  5.07174     1.58364  -0.563229     0.123957  -0.29491   -0.0966729
H  0.00435231 -0.428195  2.30626      0.0816153  0.247297   0.146897 
H -1.30119    -2.42088   2.17065      0.0524101 -0.0781275  0.106787 
36
Energy=-233.038567542 Properties=species:S:1:pos:R:3:forces:R:3
C  2.85189   -0.693482   -5.44952   -0.238764    -0.74453     0.148478  
N  3.61355   -0.472685   -4.25527    0.480618     0.36756    -0.288179  
C  5.04495   -0.645928   -4.34528    0.0422678    0.828233    0.105642  
C  2.98376   -0.450006   -3.04309   -0.203911     0.0827566   0.478737  
C  1.72046   -1.02952    -2.84387    0.243642    -0.0969175  -0.560365  
C  1.07875   -0.928894   -1.64231   -0.387552     0.304355    1.64761   
C  1.67629   -0.287923   -0.530928   0.891439     0.460698   -1.48252   
C  1.23453   -0.0878727   0.824809  -2.10261     -0.856179    1.29851   
C  0.22263    0.687611    1.23287    0.683954     0.668333   -0.840687  
C -0.389469   0.811675    2.55862    0.044354    -0.223427    0.686397  
C -0.184453   1.81461     3.52506   -0.129236    -0.472234   -0.794105  
C -0.845517   1.78687     4.73301   -0.289623    -0.215161    0.146934  
C -1.75694    0.757475    4.99686    0.843042     0.23736    -0.584448  
N -2.41853    0.729355    6.25844   -0.684556     0.201887    0.740552  
O -3.38577    1.45222     6.39877    0.183368    -0.0372984  -0.159669  
O -1.98271    0.00233089  7.12221    0.146596    -0.140895   -0.136476  
C -1.97508   -0.239142    4.05473   -0.0947104    0.462187    0.32473   
C -1.2969    -0.198775    2.85488   -0.140918     0.00730011  0.27386   
C  2.94588    0.271017   -0.721326  -0.146406    -0.370659   -0.819716  
C  3.56611    0.201632   -1.94641    0.295751    -0.163869   -0.198612  
H  1.87631   -0.226043   -5.34915    0.0057925    0.252104   -0.126595  
H  2.68567   -1.7688     -5.51263   -0.208977    -0.387754   -0.608913  
H  3.35188   -0.353581   -6.36195   -0.00203524   0.0982779   0.387009  
H  5.42729   -1.39903    -3.65804   -0.0955052   -0.152974    0.0143028 
H  5.31218   -0.89591    -5.36677    0.0198428   -0.150502    0.00523794
H  5.53543    0.309698   -4.10319    0.126307    -0.153649   -0.0476175 
H  1.25464   -1.6176     -3.63298    0.0817873    0.288063    0.178395  
H  0.0957825 -1.39013    -1.53191    0.272867     0.154779    0.0895656 
H  1.65978   -0.818903    1.51132    0.111002     0.316407    0.233881  
H -0.217681   1.36915     0.501207   0.0735559   -0.107829    0.0316072 
H  0.457268   2.64219     3.3065     0.350564     0.158201   -0.0836322 
H -0.643836   2.56151     5.4655    -0.168378    -0.169317   -0.0740803 
H -2.71278   -0.988511    4.25675   -0.114965    -0.317977    0.031892  
H -1.5001    -0.955909    2.12491    0.0274243   -0.231815   -0.209614  
H  3.45034    0.790214    0.0695626 -0.000512413  0.051349    0.299659  
H  4.54258    0.644736   -2.04692    0.084485     0.053136   -0.107769  
36
Energy=-233.444350052 Properties=species:S:1:pos:R:3:forces:R:3
C  2.20266  -0.585272   5.5317     0.585529    0.340193    0.522184  
N  3.08682  -0.850151   4.43436   -0.0546425  -0.299483    0.0747206 
C  4.48992  -1.06214    4.70336   -0.162396    0.131053    0.346975  
C  2.6489   -0.582257   3.16828   -0.0782523  -0.061981   -0.477029  
C  1.58576   0.298855   2.91368    0.0261162   0.0297573   0.452759  
C  1.1177    0.493148   1.64528   -0.209519   -0.00893991 -1.23581   
C  1.7139   -0.137534   0.527308   0.125767   -0.536903    1.09147   
C  1.34868  -0.0225502 -0.850231  -0.53591     0.950081   -1.40238   
C  0.117189  0.178294  -1.33491   -1.16235     0.641571    0.949839  
C -0.41871   0.499725  -2.66326    1.15855     0.028174   -0.547738  
C -0.999591  1.72413   -3.04448    0.258893   -0.549619    0.282365  
C -1.32976   1.97885   -4.35712   -0.00351343 -0.138843    0.00499158
C -1.06094   1.01422   -5.33548   -0.305752    0.364389    0.553395  
N -1.4284    1.29064   -6.68408    0.157954   -0.324491   -0.312469  
O -1.66609   0.341711  -7.40575    0.0223059  -0.106372    0.00653344
O -1.46811   2.44518   -7.04472   -0.0923655   0.336156    0.061789  
C -0.485415 -0.19841   -4.97949   -0.106576    0.259459   -0.0375411 
C -0.170327 -0.438147  -3.65871   -0.0089929  -0.011943   -0.52193   
C  2.7889   -0.999262   0.776955  -0.0950276   0.326714    0.693705  
C  3.22598  -1.22134    2.06147    0.273921    0.0758244   0.0932127 
H  1.93087   0.466183   5.50187   -0.391891    0.212606    0.31948   
H  2.78401  -0.739053   6.44071   -0.271354   -0.102075    0.162417  
H  1.30832  -1.21534    5.56691    0.171433    0.0535427  -0.271771  
H  4.78188  -2.10206    4.56557    0.0756445  -0.137013   -0.0770324 
H  5.07618  -0.416267   4.058      0.230866   -0.0269151  -0.197494  
H  4.72141  -0.783175   5.74307   -0.118442   -0.0991941  -0.320599  
H  1.15152   0.884757   3.72217    0.00701085 -0.291813   -0.26977   
H  0.286308  1.18351    1.49252    0.277121   -0.191715   -0.0728639 
H  2.20447   0.0338919 -1.52179   -0.186353   -0.227236   -0.0981986 
H -0.7123    0.171476  -0.623849   0.200587    0.041893    0.275039  
H -1.14591   2.49421   -2.31644   -0.121332    0.162291    0.331243  
H -1.80036   2.92277   -4.61171    0.151625   -0.204223   -0.140507  
H -0.242887 -0.901167  -5.75012   -0.0256875  -0.263674   -0.196542  
H  0.303315 -1.36458   -3.40421    0.125427   -0.250339    0.132553  
H  3.2758   -1.52766   -0.0188347  0.0317203  -0.0271269  -0.294806  
H  4.05651  -1.89153    2.20641    0.0498886  -0.093805    0.119811  
36
Energy=-233.649827308 Properties=species:S:1:pos:R:3:forces:R:3
C  5.94945   2.99342     0.905877    0.743218    0.0784833 -0.303075  
N  5.78551   1.56914     0.883885   -0.175018    0.159086   0.108414  
C  6.97461   0.753749    0.794122   -0.502342   -0.578762  -0.0800268 
C  4.54429   1.06586     0.614472   -0.21897    -0.319993   0.00871352
C  3.55228   1.8226     -0.0295178   0.281218    0.375228  -0.0252905 
C  2.2956    1.32285    -0.220958   -0.895387   -0.53827   -0.0522155 
C  1.95101   0.00642562  0.168121    0.57944     0.511063   0.364957  
C  0.686028 -0.636581    0.00690222 -0.854376   -0.62886   -0.747843  
C -0.506598 -0.0431115  -0.12447    -1.28286     1.9863    -0.204057  
C -1.87151  -0.520131   -0.39094     1.13389    -0.907182  -0.176471  
C -2.94643   0.186888   -0.962407    0.551957   -0.154407   0.232222  
C -4.13026  -0.444432   -1.27369     0.0964879   0.014335   0.23401   
C -4.26058  -1.8189     -1.04167    -0.0502165   0.639407   0.0464953 
N -5.49599  -2.45494    -1.35673    -0.118702    0.15843    0.0557036 
O -6.48922  -1.75733    -1.42477    -0.0399649   0.123591  -0.0739748 
O -5.49427  -3.65301    -1.52767     0.0822804  -0.446503  -0.0093818 
C -3.21025  -2.53415    -0.481642    0.079048    0.104975  -0.251442  
C -2.0362   -1.88236    -0.168618   -0.710735   -0.691453  -0.124789  
C  2.94574  -0.757769    0.790254    0.432296    0.554848  -0.201044  
C  4.19551  -0.231409    1.01685     0.189829   -0.17199   -0.125344  
H  5.91936   3.34998    -0.119928   -0.0753771   0.594124  -0.24424   
H  6.95398   3.18707     1.28182    -0.0652683   0.203706   0.164812  
H  5.22483   3.53237     1.52436     0.00529749 -0.370607  -0.133315  
H  7.84991   1.30338     0.451468   -0.187904    0.152106   0.081659  
H  7.16114   0.315732    1.76915     0.404237   -0.128232   0.265388  
H  6.80191  -0.0753893   0.0904783   0.0463536   0.215701   0.10919   
H  3.78738   2.80479    -0.436387   -0.0857797  -0.234588   0.264378  
H  1.55329   1.94661    -0.721998    0.186383   -0.28906    0.113511  
H  0.766409 -1.71402    -0.13174    -0.0962354   0.0777766  0.23874   
H -0.541161  1.0453     -0.0357763   0.374744    0.022852  -0.00180006
H -2.83341   1.22215    -1.2072      0.0839877   0.390855   0.0340599 
H -4.94752   0.136304   -1.68856     0.0860741  -0.283094   0.0101675 
H -3.31349  -3.59288    -0.359144   -0.071664   -0.296676   0.144245  
H -1.22335  -2.45347     0.232008    0.134128   -0.115849   0.177241  
H  2.75049  -1.75553     1.13071    -0.184171   -0.23034    0.00176313
H  4.9297   -0.855567    1.49782     0.124105    0.0229998  0.0986401 
36
Energy=-233.740590321 Properties=species:S:1:pos:R:3:forces:R:3
C  6.55739    0.205667  -1.96026   -0.089901   -0.103929     0.257537  
N  5.32132    0.173688  -2.6847    -0.141305    0.395391    -0.0489595 
C  5.37227    0.499402  -4.09117    0.0738015  -0.809824    -0.124955  
C  4.13859    0.213143  -2.00198   -0.381085   -0.00833091   0.158971  
C  4.05465    0.659472  -0.673372   0.375765    0.110619    -0.0902222 
C  2.8738     0.619422   0.0119299 -1.26533    -0.219599     0.457538  
C  1.6741     0.181077  -0.597713   0.993968   -0.428368    -0.642747  
C  0.3541     0.0846298 -0.0494886 -0.731544    0.955751     0.890682  
C  0.0291452 -0.392809   1.1581     0.0870043   0.000963338  0.61301   
C -1.25921   -0.308834   1.83891    0.0477667  -0.10258     -0.756545  
C -2.45145    0.0745077  1.19585    0.152966   -0.184072     0.319698  
C -3.6463     0.123771   1.87909    0.0931961  -0.0637273   -0.0411912 
C -3.68292   -0.237412   3.23119    0.0368927   0.359848    -0.575778  
N -4.92595   -0.160902   3.92341    0.0692292  -0.136034     0.419402  
O -4.8926     0.116206   5.10658    0.0979968  -0.0169228    0.120837  
O -5.94225   -0.390821   3.30789   -0.219666    0.0514521   -0.331065  
C -2.5179    -0.621399   3.88213   -0.118507    0.0190374   -0.246845  
C -1.32987   -0.65574    3.18311   -0.222899   -0.121694     0.301907  
C  1.75145   -0.243227  -1.92981    0.773533    0.342077     0.0120567 
C  2.9528    -0.239151  -2.59847    0.0787852   0.135078    -0.255975  
H  7.22893   -0.538717  -2.37889    0.266147    0.0324399   -0.191132  
H  6.34961   -0.093561  -0.933028   0.205217   -0.00141526  -0.0578211 
H  7.02812    1.19383   -1.95785    0.0888007  -0.00654966  -0.0479932 
H  4.49997    1.05835   -4.42632    0.0428336   0.0843564    0.177818  
H  6.28055    1.05455   -4.3013     0.0452973   0.209949    -0.017102  
H  5.41714   -0.434079  -4.67341    0.00405092  0.121878    -0.10054   
H  4.92351    1.09706   -0.184374  -0.272216   -0.172739    -0.100758  
H  2.85396    0.971903   1.04465   -0.128324   -0.091493    -0.308337  
H -0.398676   0.605413  -0.639964  -0.0268982  -0.34533     -0.0334276 
H  0.822907  -0.858527   1.74696   -0.193882    0.132568    -0.107105  
H -2.44718    0.286005   0.147173   0.0594531   0.174961    -0.272897  
H -4.54125    0.449063   1.35898    0.0460736  -0.151176     0.247808  
H -2.5775    -0.941193   4.90229    0.0375352   0.016592     0.321264  
H -0.445715  -0.985614   3.6899     0.290923   -0.0626445    0.137024  
H  0.887463  -0.608127  -2.44936   -0.291047   -0.0255726    0.00950208
H  2.96516   -0.573393  -3.62222    0.115365   -0.0909593   -0.0936595 
36
Energy=-234.127477377 Properties=species:S:1:pos:R:3:forces:R:3
C -1.78173  -2.77579   3.98328   0.0191759  -0.120534   -0.286949  
N -0.693609 -3.25003   3.15114  -0.281792    0.431027    0.12418   
C -0.375233 -4.65357   3.15669   0.179159   -0.0220835  -0.29305   
C -0.100203 -2.39157   2.26506   0.234967    9.3521e-05 -0.225446  
C -0.751755 -1.24918   1.76798   0.296333    0.07882    -0.223722  
C -0.129172 -0.383166  0.889574 -0.155723   -0.385458    0.236361  
C  1.17257  -0.612584  0.43992   0.138151    0.213084   -0.070264  
C  1.89161   0.26302  -0.455814  0.0817226  -0.0706671  -0.0297395 
C  1.44839   1.42512  -0.981731  0.092607   -0.290972    0.0430697 
C  2.16548   2.26587  -1.90592   0.0810294   0.152128   -0.00603875
C  3.40923   1.92744  -2.4669   -0.0756882   0.212932   -0.0379313 
C  4.04106   2.77378  -3.34596   0.151212   -0.0943328   0.00519277
C  3.4522    3.9843   -3.69615   0.0883787  -0.127388   -0.164902  
N  4.11148   4.84043  -4.62567   0.351889   -0.206339    0.0673041 
O  5.15284   4.44336  -5.12108  -0.0797103   0.0283131  -0.00648581
O  3.61659   5.92111  -4.86047  -0.199275    0.301773   -0.0961794 
C  2.22204   4.3441   -3.16673  -0.218271    0.317232    0.211636  
C  1.6043    3.50456  -2.2703   -0.196464   -0.15135     0.0424692 
C  1.80925  -1.76075   0.923874  0.17209    -0.0560279  -0.068219  
C  1.21095  -2.62701   1.8003   -0.257575    0.109524    0.203494  
H -1.69505  -3.1643    4.9886    0.137588   -0.346485    0.257717  
H -2.77336  -3.0544    3.59911   0.125435    0.00359101 -0.06765   
H -1.72477  -1.69573   4.07014  -0.0168436   0.0912999  -0.0706039 
H  0.025777 -4.93107   2.17065  -0.0841766   0.018045    0.287533  
H  0.362726 -4.92802   3.92091  -0.0714104   0.0919399   0.0156999 
H -1.28068  -5.23438   3.32129  -0.085966   -0.0122375   0.081795  
H -1.7729   -1.04984   2.02823  -0.187851    0.0295479   0.130843  
H -0.686742  0.45846   0.528005 -0.101113    0.199552   -0.0557268 
H  2.89622  -0.073619 -0.70067  -0.163826    0.00741788  0.0233144 
H  0.461758  1.75846  -0.703502 -0.0849209   0.165748   -0.0473509 
H  3.89724   1.00595  -2.22196   0.00841776 -0.248983    0.113263  
H  5.00489   2.52556  -3.77029  -0.0806651  -0.0149955   0.0172946 
H  1.79878   5.30453  -3.44303  -0.00704906 -0.196478    0.0396722 
H  0.64927   3.77509  -1.83449   0.105722    0.0513633  -0.09772   
H  2.81614  -1.96544   0.595068  0.114121   -0.0284001   0.00502799
H  1.77996  -3.45171   2.1951   -0.0296779  -0.130702   -0.0578899 
36
Energy=-233.418244918 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81128  -0.815578  -0.664331    0.100464   -0.520557   0.217241  
N  5.72728  -1.77763   -0.703421   -0.398824    0.497332   0.158095  
C  6.01653  -3.18682   -0.753507    0.544233    0.0501759 -0.081704  
C  4.43881  -1.34309   -0.544579   -0.444861    0.0454173  0.0220761 
C  4.12095  -0.151896   0.13121    -0.524041   -0.151022  -0.100314  
C  2.81551   0.280952   0.264045    0.324896   -0.310333  -0.00644712
C  1.74761  -0.455425  -0.252384   -0.0193041   0.0417164  0.0564556 
C  0.361806 -0.0577838 -0.165331   -0.790297    0.375077   0.210538  
C -0.126719  1.03757    0.455201    1.04283     1.00425    0.0155627 
C -1.46674   1.57952    0.597166   -1.02471    -1.34753   -0.397216  
C -1.93808   2.89761    0.468142    0.656885   -0.55591    0.129072  
C -3.27827   3.18182    0.574786   -0.387349   -0.0276819  0.233336  
C -4.19255   2.16061    0.811309    0.623581    0.107039  -0.185804  
N -5.57901   2.48015    0.896896   -0.967336    0.131217   0.520431  
O -5.98297   2.98551    1.9308      0.33646    -0.0585666 -0.361349  
O -6.28691   2.20954   -0.0483923   0.134413   -0.0739215 -0.0859975 
C -3.76091   0.848613   0.935434   -0.431601   -0.124211   0.208601  
C -2.41691   0.572053   0.85055    -0.114334    0.0534775 -0.170605  
C  2.06878  -1.64914   -0.907934   -0.197868   -0.0233027 -0.0384553 
C  3.35702  -2.09088   -1.05555     0.282452    0.306139   0.0193816 
H  6.51747   0.0645483 -0.1092      0.00225685  0.127175  -0.0723837 
H  7.15989  -0.488309  -1.65424    -0.199261   -0.294748   0.0349669 
H  7.64279  -1.25252   -0.121201    0.331083   -0.130887  -0.0236535 
H  6.79457  -3.41224   -0.00924516 -0.113358   -0.0620806 -0.0641588 
H  5.15123  -3.83223   -0.556949    0.213369    0.496275   0.0334681 
H  6.4174   -3.42994   -1.73558     0.0969295  -0.274651  -0.21847   
H  4.89085   0.427505   0.602099    0.0510118   0.181217   0.058411  
H  2.63547   1.18593    0.81045    -0.0556667   0.220737   0.0784011 
H -0.329592 -0.720266  -0.680704    0.0177544   0.0761695  0.0370406 
H  0.57665   1.69904    0.934471    0.505958    0.151775  -0.00868937
H -1.26706   3.71274    0.287648    0.349858    0.117762  -0.0999931 
H -3.64589   4.19591    0.490471    0.124122   -0.0370486 -0.0363861 
H -4.49634   0.0773389  1.14085     0.175788    0.0288027 -0.0805957 
H -2.05873  -0.445318   0.959504   -0.166773    0.149921   0.0222576 
H  1.26527  -2.24056   -1.31834    -0.0701009  -0.0701166 -0.0759524 
H  3.54508  -2.97836   -1.63589    -0.00865851 -0.0991093  0.0528415 
36
Energy=-233.018285518 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74382   -1.34976   -1.48156     0.103379     0.469603   -0.0459977 
N  6.0579    -0.578068  -0.463906   -0.125144     0.0942769   0.0264662 
C  6.82014    0.273572   0.411117    0.481142    -0.0497928  -0.144309  
C  4.68955   -0.540642  -0.443618   -0.463049     0.0577501  -0.00324719
C  3.90982   -0.787369  -1.58722    -0.1768       0.0374292   0.497633  
C  2.52898   -0.765018  -1.54276    -0.511475     0.0756383   0.385781  
C  1.84258   -0.478085  -0.361282    0.551455     1.20299     1.19202   
C  0.424691  -0.338234  -0.00748065 -1.4613      -0.5937     -1.63396   
C -0.3544     0.731484   0.261279    1.18344      1.2418      0.310598  
C -1.78276    0.90799    0.464612   -0.386173    -1.96406    -0.118645  
C -2.53586    2.03108    0.848892    0.772816    -0.29407    -0.177713  
C -3.90152    1.95408    0.980417   -0.24749     -0.0430838  -0.110214  
C -4.56114    0.755189   0.730818    0.20879      0.358477   -0.0120961 
N -5.97971    0.708547   0.8623     -0.487212    -0.581283    0.0664816 
O -6.46269   -0.265564   1.4149      0.210511     0.113768   -0.137874  
O -6.63143    1.61688    0.395284    0.0819329    0.302348    0.0597438 
C -3.84825   -0.368983   0.342135   -0.180731    -0.464561    0.227638  
C -2.47984   -0.293193   0.233794   -0.509668     0.0182154  -0.0583856 
C  2.62412   -0.215468   0.769236    0.386871     0.174023    0.0441197 
C  3.99356   -0.23988    0.746217    0.343416    -0.349324   -0.282074  
H  6.61549   -2.41106   -1.31936    -0.0391685   -0.413298    0.269401  
H  7.82273   -1.14523   -1.53326    -0.445463     0.172599    0.211677  
H  6.29459   -1.13431   -2.44546     0.260099     0.119642   -0.337348  
H  7.49396    0.892614  -0.199484   -0.0677914    0.0318759   0.136522  
H  6.21061    0.937786   1.0366      0.0617625   -0.311039   -0.428447  
H  7.43648   -0.347097   1.05853     0.195581    -0.00306787  0.290356  
H  4.37745   -0.954576  -2.53777     0.000575915 -0.13247    -0.140925  
H  1.99039   -0.938425  -2.45369    -0.243516    -0.0501335  -0.220902  
H -0.0483492 -1.30444   -0.166212   -0.304092    -0.0685273   0.105916  
H  0.129341   1.6868     0.385159    0.626856     0.282548   -0.100608  
H -2.06638    2.97212    1.05219     0.329643     0.218382    0.0405638 
H -4.4853     2.81102    1.28943     0.0997924   -0.0129792  -0.0505573 
H -4.38934   -1.2949     0.175398    0.117187     0.117374   -0.0332828 
H -1.90373   -1.16505   -0.0545948  -0.392067     0.140575    0.0449922 
H  2.12289    0.0093198  1.69772     0.00151507   0.0215418   0.0854976 
H  4.53719   -0.104154   1.6659      0.0243756    0.0805356   0.0411788 
36
Energy=-233.16398545 Properties=species:S:1:pos:R:3:forces:R:3
C  7.06003  -0.458203  -0.508517   0.0353376   0.349675   -0.036968  
N  6.09002   0.505975  -0.0273383  0.175191   -0.661783    0.240044  
C  6.52591   1.80499    0.413121   0.00474194  0.133567   -0.197392  
C  4.7569    0.212015  -0.130173  -0.509722    0.104752    0.0879204 
C  4.25373  -0.692475  -1.0817    -0.228332    0.200356    0.322048  
C  2.90696  -0.991971  -1.15714   -0.585203    0.0453447   0.228155  
C  1.97882  -0.3953    -0.301624  -0.484132    1.84266     1.28762   
C  0.523175 -0.488425  -0.0867691 -0.315493   -1.78692    -1.58571   
C -0.480856  0.386421   0.137015   1.79487    -0.298071    0.367576  
C -1.88884   0.0895901  0.236307  -0.877771   -0.441764   -0.256724  
C -2.43673  -0.982565   0.961887   0.283337    0.316214   -0.3241    
C -3.78921  -1.22527    0.949924  -0.42141    -0.132774   -0.151829  
C -4.63987  -0.405369   0.215846   0.483069   -0.0796976   0.0931155 
N -6.04099  -0.667304   0.221955  -0.866534    0.197842    0.294139  
O -6.7658    0.189118   0.700204   0.289128   -0.0798538  -0.25757   
O -6.43786  -1.72306   -0.220533   0.207734   -0.112847    0.0138698 
C -4.13204   0.665508  -0.504138  -0.298651    0.0937219  -0.136119  
C -2.77586   0.890887  -0.507431   0.440643    0.158032    0.285605  
C  2.48318   0.517664   0.631097   0.702919    0.407626    0.073367  
C  3.81546   0.821958   0.725535   0.374905   -0.211675   -0.0702012 
H  7.03152  -0.508632  -1.58822    0.023021   -0.127934   -0.544028  
H  6.91496  -1.47635   -0.120081  -0.187019    0.378994    0.113171  
H  8.05636  -0.116806  -0.247572   0.100946   -0.0598101   0.203541  
H  6.16463   2.56371   -0.296744   0.0196274   0.049659    0.177932  
H  6.1691    2.07074    1.41612    0.0971495  -0.154373   -0.149739  
H  7.6136    1.83915    0.409157  -0.029407    0.00240126  0.0837796 
H  4.90704  -1.13818   -1.80608    0.15059    -0.15416    -0.0366293 
H  2.58168  -1.67222   -1.91964   -0.179419   -0.220965   -0.198044  
H  0.276192 -1.52333   -0.31148   -0.770057   -0.140927    0.0623983 
H -0.21828   1.41436    0.327723  -0.0170931   0.335442   -0.254275  
H -1.81626  -1.63848    1.53816    0.342097   -0.0528822   0.11469   
H -4.21548  -2.05712    1.49485    0.0875377   0.040116    0.00987058
H -4.81893   1.27379   -1.08386    0.19547    -0.00186607  0.095816  
H -2.35844   1.71417   -1.07591   -0.119745   -0.0937511   0.0183034 
H  1.79083   0.995312   1.30663    0.0654957   0.0148675   0.0813804 
H  4.15093   1.47466    1.51371    0.0161774   0.140789   -0.055014  
36
Energy=-232.987433805 Properties=species:S:1:pos:R:3:forces:R:3
C  4.53544  -3.08003   3.75183    0.143254   -0.0518235  -0.410641  
N  4.686    -1.96071   2.84308   -0.11901    -0.467294   -0.0148108 
C  6.01009  -1.48144   2.54402    0.0699493   0.281619    0.708523  
C  3.59955  -1.50327   2.14695   -0.304526    0.228323   -0.433152  
C  2.47679  -2.30775   1.8845     0.049481    0.540809   -0.179455  
C  1.3807   -1.82218   1.19749   -0.304577    0.556534   -0.290657  
C  1.34465  -0.512364  0.715371   1.51188     1.08881    -0.605296  
C  0.376489  0.276827 -0.0582377 -2.12137    -0.900678   -0.472868  
C  0.374186  0.767781 -1.3162     1.44418    -1.26149     0.152562  
C -0.675397  1.3341   -2.14358   -1.29214     0.892104    1.0034    
C -1.13863   0.93906  -3.41068    0.613185   -0.0109645   0.605198  
C -2.21515   1.56217  -3.9947    -0.110534    0.359503   -0.172651  
C -2.8664    2.59809  -3.33329    0.220312   -0.37451     0.014317  
N -3.99453   3.21402  -3.94943   -0.263096    0.526344   -0.515068  
O -3.87209   3.60572  -5.09795    0.0776886  -0.334003    0.240451  
O -5.00599   3.33774  -3.29402   -0.00859087  0.00562762  0.223874  
C -2.43936   3.00625  -2.07866   -0.246335    0.393733    0.0356526 
C -1.348     2.39515  -1.50813   -0.135073   -0.121476   -0.00233818
C  2.47237   0.27782   0.963765   0.4611     -0.128407    0.101215  
C  3.56514  -0.183687  1.64886   -0.0334039  -0.360838    0.433358  
H  4.79437  -2.79629   4.76255    0.320543    0.257885    0.350752  
H  5.15305  -3.94695   3.47693   -0.0712996   0.171191   -0.11244   
H  3.49319  -3.38051   3.7793     0.0758897  -0.0693914   0.0303157 
H  6.48252  -1.18936   3.49354    0.160481   -0.0501379  -0.163821  
H  6.65567  -2.21651   2.04719   -0.250584   -0.120684    0.0600373 
H  5.94697  -0.593124  1.91858    0.115376   -0.216745   -0.0126279 
H  2.46801  -3.33984   2.1759    -0.076703   -0.166173    0.0187331 
H  0.564597 -2.49165   1.00844   -0.297696   -0.126285   -0.0885812 
H -0.549515  0.291362  0.5117    -0.493218    0.208319   -0.306789  
H  1.2934    0.716951 -1.87695    0.510856   -0.402219   -0.0826403 
H -0.664114  0.147277 -3.95401    0.244266   -0.299065    0.0132253 
H -2.5678    1.27229  -4.97564    0.0665806  -0.0462274   0.0755268 
H -2.95496   3.83134  -1.59774    0.0852668  -0.166326    0.019031  
H -0.990218  2.71008  -0.534465  -0.121157    0.0232749  -0.151992  
H  2.47471   1.2949    0.604062   0.0464589   0.0741924  -0.00192228
H  4.36985   0.495702  1.87388    0.0325649   0.0664702  -0.0684203 
36
Energy=-233.131288568 Properties=species:S:1:pos:R:3:forces:R:3
C  5.34565    1.61155    3.90413    0.0436318 -0.19154   -0.266159 
N  4.91699    1.96706    2.56576    0.301663  -0.277105   0.868396 
C  5.69331    2.92631    1.82478   -0.422915   0.454389  -0.154481 
C  3.90389    1.25957    1.97645   -0.190283  -0.0550581 -0.398995 
C  3.57296   -0.0509773  2.36326   -0.205129   0.192088  -0.332966 
C  2.53367   -0.742067   1.77043   -0.496194  -0.0485194 -0.354745 
C  1.77361   -0.176189   0.745024  -0.613803   1.93715   -1.70551  
C  0.588083  -0.568256  -0.0431978  0.309851  -2.50281    1.24754  
C  0.0318744 -0.240299  -1.22919    1.2732     0.0790463  0.81795  
C -1.06563   -0.907718  -1.88477   -0.830228  -0.145856   0.0730526
C -1.32992   -2.28528   -1.79182    0.085669   0.489917   0.0923652
C -2.43606   -2.83424   -2.3946    -0.344322  -0.133956  -0.308677 
C -3.31609   -2.02708   -3.10789    0.558351   0.149792   0.333849 
N -4.46463   -2.61003   -3.71842   -1.07614   -0.458109  -0.0623465
O -5.49094   -2.64207   -3.06025    0.421049   0.127124  -0.149869 
O -4.36249   -3.05868   -4.83922    0.193892   0.107471   0.0437866
C -3.08832   -0.663119  -3.2117    -0.185006  -0.0157367 -0.377908 
C -1.9684    -0.121942  -2.62612    0.432698   0.0681343  0.20037  
C  2.11936    1.12141    0.351917   0.783504   0.617707   0.22346  
C  3.14155    1.82472    0.932407   0.198444   0.0426231  0.310664 
H  5.79806    2.45992    4.39882    0.178272   0.317315  -0.0700662
H  6.07092    0.785577   3.92171   -0.0550462  0.0286489 -0.0459695
H  4.4815     1.33856    4.50083   -0.162326  -0.184694   0.0239086
H  5.03821    3.77532    1.57962    0.316729   0.113957  -0.0156126
H  6.56369    3.30711    2.37373   -0.390348  -0.321321   0.0301955
H  6.03484    2.49034    0.888009   0.13272   -0.0500874 -0.154365 
H  4.15684   -0.562769   3.10309    0.0802766 -0.0242373  0.204517 
H  2.34504   -1.74717    2.09315   -0.146281  -0.316321   0.0819888
H  0.188478  -1.41744    0.506094  -0.730127  -0.316916  -0.36541  
H  0.460772   0.585005  -1.77407   -0.0940584  0.207486  -0.201257 
H -0.676451  -2.9416    -1.25375    0.287117  -0.0131613  0.191163 
H -2.63756   -3.89579   -2.33864    0.0803378  0.0479799  0.0570874
H -3.78178   -0.0637031 -3.79284    0.148565   0.0271716  0.170789 
H -1.76547    0.939766  -2.70863   -0.114722  -0.109004  -0.0320142
H  1.55032    1.58626   -0.437991   0.0861663  0.131912   0.126704 
H  3.3097     2.84692    0.638142   0.144785   0.0245219 -0.101437 
36
Energy=-233.053650904 Properties=species:S:1:pos:R:3:forces:R:3
C  4.38169   1.5987    -4.67239   0.276135    0.0551099   0.158517  
N  4.59689   0.822316  -3.46709  -0.648252    0.107854   -0.447938  
C  5.9349    0.42554   -3.11527  -0.145445   -0.366071    0.133288  
C  3.54384   0.622303  -2.61545  -0.200262   -0.23335     0.529497  
C  2.43576   1.48635   -2.56793   0.129145   -0.437266    0.264314  
C  1.37261   1.25693   -1.71572  -0.173891   -0.416941    0.486993  
C  1.35758   0.163648  -0.847463  1.45244    -0.230263    0.532878  
C  0.419606 -0.280336   0.185568 -1.97041     0.880104    0.350419  
C  0.362455 -0.0248222  1.51032   1.5117      0.680179    0.281529  
C -0.616811 -0.30683    2.54685  -1.1948     -1.09709    -1.17817   
C -0.608939 -0.050468   3.92901   0.432079    0.0722534  -0.731143  
C -1.6717   -0.414016   4.7206   -0.24898     0.0118266   0.0714821 
C -2.77809  -1.04306    4.15942   0.28968     0.251643    0.136281  
N -3.87132  -1.3972     5.0028   -0.582592   -0.442576   -0.130095  
O -4.43518  -2.4553     4.77921   0.155828    0.200293   -0.0756209 
O -4.20252  -0.621919   5.87295   0.208191    0.127698    0.187295  
C -2.82059  -1.30293    2.79791  -0.222913   -0.482736   -0.136988  
C -1.74549  -0.95784    2.01364  -0.423102   -0.0193387   0.285342  
C  2.47129  -0.682504  -0.886333  0.199403    0.00673666 -0.0722875 
C  3.53118  -0.475292  -1.72906  -0.130819    0.255298   -0.502393  
H  5.01923   2.47201   -4.67032   0.239116    0.512558    0.0406408 
H  3.34468   1.93936   -4.80318   0.47731    -0.42931     0.135212  
H  4.67478   1.01193   -5.53675  -0.0304632  -0.273072   -0.269652  
H  5.87463  -0.345837  -2.33334   0.235515    0.333332   -0.376606  
H  6.50342   0.0184718 -3.96086  -0.288284    0.108135    0.0192945 
H  6.48016   1.27253   -2.7035    0.230846    0.225589    0.0191664 
H  2.41463   2.37601   -3.16647  -0.0685662   0.136945   -0.0793257 
H  0.567213  1.96491   -1.70927  -0.288306    0.140942    0.0616913 
H -0.430858 -0.760398  -0.292736 -0.112747   -0.180297    0.0991503 
H  1.20175   0.479296   1.96134   0.56096     0.343984   -0.213607  
H  0.224241  0.429933   4.40052   0.3657      0.15396    -0.0233043 
H -1.66579  -0.232217   5.78716   0.0463687   0.0440645  -0.0871364 
H -3.6885   -1.81411    2.39376   0.120838    0.115331    0.00570017
H -1.75388  -1.16597    0.949764 -0.236672   -0.0278694   0.349334  
H  2.48922  -1.5365    -0.227386  0.0309827  -0.0810316   0.0532397 
H  4.32349  -1.20374   -1.76604   0.00427078 -0.0466212   0.123     
36
Energy=-233.134922939 Properties=species:S:1:pos:R:3:forces:R:3
C  6.52883   -1.94525    1.49571     0.201388    0.164122  -0.230813 
N  5.96838   -0.803754   0.799288   -0.0603407  -0.398887   0.418627 
C  6.84468    0.212514   0.279049   -0.154185    0.107382  -0.22506  
C  4.62602   -0.782809   0.531253   -0.294839    0.18656   -0.105958 
C  3.8569    -1.95552    0.431885   -0.285536    0.376701  -0.10603  
C  2.49885   -1.91361    0.180623   -0.455735    0.192228  -0.199092 
C  1.82914   -0.702566  -0.00441673 -0.375027    2.8252     0.395614 
C  0.418095  -0.289633  -0.148187   -0.61264    -2.72752   -0.496189 
C -0.2975     0.852689  -0.229041    1.13696     1.39739   -0.0783396
C -1.70456    1.14041   -0.452272   -0.295775   -1.93675    0.207969 
C -2.35228    2.30124   -0.909549    0.596318   -0.246967   0.248331 
C -3.71525    2.32769   -1.08235    -0.0636955   0.060309   0.0696575
C -4.47667    1.19669   -0.806982    0.00587731  0.173188  -0.208181 
N -5.8865     1.23596   -1.01303    -0.0549776   0.399942   0.0741755
O -6.387      2.3088    -1.30635     0.038851   -0.0977535 -0.0343406
O -6.5152     0.210554  -0.867468   -0.149282   -0.304997   0.0120884
C -3.86735    0.0331108 -0.36217    -0.068759   -0.389983   0.310952 
C -2.50626    0.0182869 -0.169175   -0.530665   -0.13122   -0.150533 
C  2.60319    0.460181   0.0775318   1.06458     0.222043   0.105806 
C  3.9489     0.438926   0.332658    0.249643   -0.151172   0.0950764
H  6.33983   -2.85278    0.939119   -0.0597895  -0.425048  -0.158148 
H  6.14069   -2.08811    2.51428    -0.0462754   0.297179  -0.242049 
H  7.60745   -1.83541    1.53849     0.0967641   0.0952437  0.184445 
H  6.54051    0.453892  -0.750175    0.0611636   0.055544   0.206989 
H  6.83712    1.1377     0.868887    0.00642979 -0.101885   0.0302609
H  7.86291   -0.169738   0.242365    0.00471436  0.0288781  0.0437284
H  4.32308   -2.91863    0.504547    0.0311194  -0.150558   0.133989 
H  1.97137   -2.84317    0.0932639  -0.250437   -0.269088   0.0284568
H -0.0934191 -1.23933   -0.285858   -0.812635    0.0274901 -0.0691264
H  0.231559   1.7856    -0.120667    0.444689    0.323756  -0.024682 
H -1.80293    3.19369   -1.13101     0.348876    0.189689  -0.0487173
H -4.22136    3.22219   -1.42052     0.0887087  -0.0612202 -0.0080988
H -4.4911    -0.825701  -0.135704    0.133216    0.0925624 -0.0719259
H -2.0136    -0.877321   0.191907   -0.287782    0.158046  -0.0269446
H  2.11439    1.41193   -0.0606353   0.208109   -0.0175346  0.0547104
H  4.47469    1.37025    0.458951    0.140971    0.0371214 -0.136648 
36
Energy=-233.101971592 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74354   1.30579   -1.55139   -0.132813  -0.301326   -0.185899  
N  5.44245   1.17951   -2.17796    0.215949   0.205178    0.542258  
C  5.32481   1.36561   -3.60028    0.150708  -0.186049   -0.152156  
C  4.37891   0.732499  -1.44089   -0.386259  -0.124545    0.00817539
C  4.53728  -0.0465057 -0.281259  -0.50827    0.0222508  -0.148031  
C  3.45229  -0.47165    0.46119   -0.600881  -0.0770204   0.135075  
C  2.14442  -0.161663   0.0833899 -1.87348    1.32065    -1.55338   
C  0.800589 -0.339292   0.670845   0.852428  -1.86992     1.799     
C -0.485449 -0.111085   0.328006   1.16758    1.27948    -0.804967  
C -1.72791  -0.341912   1.03907    0.125459  -1.18361     1.16761   
C -2.6863    0.583369   1.48797    0.483766  -0.190131   -0.457168  
C -3.77423   0.173736   2.22067   -0.118364  -0.0162008   0.0645511 
C -3.94326  -1.17231    2.52776   -0.0212455  0.298716   -0.0554457 
N -5.08448  -1.57292    3.28209   -0.111106  -0.548646   -0.110054  
O -5.27662  -2.77038    3.41135    0.03635    0.127839    0.0710554 
O -5.81535  -0.715892   3.72844   -0.0726679  0.211252    0.107003  
C -3.02019  -2.11143    2.09297    0.0421556 -0.387861    0.166035  
C -1.92156  -1.69416    1.37959   -0.0591054 -0.0113462   0.0068133 
C  1.99236   0.598392  -1.08153    0.714797   0.351997   -0.732282  
C  3.05585   1.03471   -1.82658    0.303066   0.049532    0.0455072 
H  7.17421   2.2779    -1.74798    0.0739778  0.376308   -0.294847  
H  7.46184   0.544993  -1.8887    -0.164584  -0.00680839  0.0105813 
H  6.63176   1.23636   -0.47436    0.0117616 -0.0459757   0.0206002 
H  5.19269   0.38456   -4.08005   -0.0696701  0.137835   -0.101522  
H  4.48576   2.00988   -3.89156    0.247001  -0.0850686   0.167055  
H  6.24692   1.79941   -3.98211   -0.0211965  0.075965    0.033661  
H  5.51249  -0.36834    0.0279109  0.157381  -0.0457501   0.0900607 
H  3.63683  -1.08267    1.32291   -0.0123618 -0.159601    0.329052  
H  1.00962  -0.881765   1.58984   -0.774232  -0.0226733   0.610649  
H -0.674229  0.400969  -0.601583  -0.0114465  0.329933   -0.33198   
H -2.59223   1.62881    1.27467    0.212702   0.284092   -0.155552  
H -4.50792   0.882573   2.58106    0.0728769 -0.0203136  -0.0536291 
H -3.16886  -3.15103    2.36691    0.0360951  0.142649   -0.117687  
H -1.18144  -2.41147    1.04357   -0.136384   0.0513149   0.0999245 
H  0.993808  0.854579  -1.3995     0.180867   0.106033   -0.0942965 
H  2.87717   1.6798    -2.67021   -0.0108582 -0.0881788  -0.125778  
36
Energy=-233.533386686 Properties=species:S:1:pos:R:3:forces:R:3
C  0.611774   5.16811    2.5661   -0.17706     -0.212897   0.192643  
N  1.24592    3.94254    3.01026  -0.411718     0.304492  -0.105956  
C  1.6393     3.83201    4.39024   0.143194    -0.37354   -0.0465749 
C  1.3177     2.86945    2.16318   0.0575519   -0.379473  -0.159074  
C  0.428088   2.69406    1.0887    0.325145    -0.408577   0.013045  
C  0.528754   1.61471    0.231944  0.0307431   -0.117058   0.340661  
C  1.50982    0.636417   0.404619 -0.125957    -0.0149031  0.530668  
C  1.68054   -0.5563    -0.396783 -0.302564    -0.702592  -1.14068   
C  0.716344  -1.22005   -1.07005  -0.370411     1.51898    0.00543783
C  0.778677  -2.33054   -2.00105   1.19387     -1.18663    0.105459  
C  0.530247  -2.34774   -3.38458  -0.0852872    0.274925   0.694997  
C  0.736577  -3.48688   -4.12487  -0.171124    -0.30351   -0.0831981 
C  1.19958   -4.64552   -3.51012   0.0228831    0.31817   -0.093975  
N  1.42841   -5.80917   -4.30081  -0.316589    -0.337333  -0.335906  
O  0.698176  -5.99784   -5.25929   0.176164     0.219634   0.13813   
O  2.3194    -6.55966   -3.96789   0.15018     -0.0769537  0.174875  
C  1.46204   -4.65931   -2.14851   0.000725146 -0.42245    0.130927  
C  1.23265   -3.52395   -1.408     0.121536     0.101634  -0.065191  
C  2.38077    0.806785   1.48641   0.149825    -0.043552  -0.140559  
C  2.30094    1.87355    2.34205  -0.171302     0.437411  -0.105511  
H  1.34838    5.92031    2.31966   0.438225     0.319513   0.0783495 
H -0.0717302  5.59805    3.3121    0.142444    -0.29056   -0.0551877 
H  0.0618504  4.9718     1.65157  -0.100602     0.186698   0.127162  
H  1.65563    2.76842    4.67057   0.0233087    0.313479  -0.0236275 
H  2.62887    4.25971    4.59459  -0.0566525    0.0385155 -0.0720226 
H  0.906584   4.32982    5.02236  -0.0563203    0.129141   0.0433087 
H -0.383956   3.37835    0.938588 -0.136375     0.0666883 -0.140411  
H -0.193861   1.5242    -0.555196 -0.115355    -0.0579531 -0.273298  
H  2.71356   -0.876943  -0.508941 -0.107763    -0.135474   0.0841193 
H -0.298007  -0.868968  -0.971027 -0.311901     0.397215   0.111465  
H  0.171331  -1.47758   -3.89575  -0.0505245    0.381076   0.0184565 
H  0.533919  -3.51069   -5.18741   0.0333204    0.0539936  0.0667351 
H  1.80205   -5.58469   -1.69466   0.00847623   0.180481  -0.0232265 
H  1.41794   -3.51949   -0.339886 -0.00117309  -0.0740597 -0.157672  
H  3.15012    0.0675865  1.64618   0.0903203   -0.0620902  0.0292105 
H  3.0472     1.9884     3.10995  -0.0392303   -0.0424408  0.136415  
36
Energy=-233.715625 Properties=species:S:1:pos:R:3:forces:R:3
C  4.8842    4.20425   0.937428  0.20371    1.25248    0.518468 
N  4.17348   3.94579  -0.267491 -0.540518  -0.412172  -0.495351 
C  4.51428   4.69736  -1.46329  -0.695457   0.207289   0.368459 
C  3.33642   2.8406   -0.312349 -0.262476   1.10297   -0.444341 
C  3.31424   1.92974   0.744768  0.124811   0.182629  -0.290328 
C  2.42824   0.894334  0.774272 -0.0560367  0.384901  -0.202468 
C  1.45056   0.721832 -0.196744  0.260239   0.151253  -0.555879 
C  0.563572 -0.39559  -0.226541  0.0117876  0.43089    0.209158 
C  0.517878 -1.45415   0.578997  0.119216  -0.991745   0.827945 
C -0.459499 -2.51962   0.425586 -0.350041  -0.18331    1.3638   
C -1.11804  -2.80786  -0.768053 -0.314231  -0.967156  -0.0902463
C -2.03618  -3.84549  -0.834387 -0.202992   0.128469   1.75627  
C -2.40379  -4.53685   0.347394  0.417852   0.170366  -0.956766 
N -3.34348  -5.60449   0.252049 -1.22753   -0.642251   0.583973 
O -3.70023  -5.94745  -0.865975  0.255646   0.110827   0.05831  
O -3.8319   -6.12478   1.27191   1.12429    0.959634  -0.904408 
C -1.76895  -4.25441   1.55468  -0.330073  -0.294157  -0.765841 
C -0.833708 -3.2684    1.59821   0.915204   0.796948  -0.716598 
C  1.43247   1.64972  -1.25046   0.279956   0.673093  -0.0823513
C  2.34805   2.69527  -1.31433  -0.12108   -0.594984   0.131061 
H  5.12525   5.28486   1.02843  -0.067893  -0.413405  -0.351876 
H  5.82748   3.6633    0.991596  0.11591   -0.224989   0.187212 
H  4.24316   4.0078    1.80142   0.218656  -0.172156  -0.0588583
H  4.22327   4.05228  -2.27893   0.230395   0.14852   -0.521028 
H  3.95462   5.6714   -1.55992   0.378406  -0.783619   0.279485 
H  5.58092   4.91637  -1.49887  -0.0208075 -0.0935878  0.0388492
H  4.02213   2.03419   1.5324    0.2961    -0.158675   0.348697 
H  2.47007   0.263179  1.61095  -0.027971  -0.85747    0.816553 
H -0.212012 -0.32521  -0.936573 -0.636619   0.0821989 -0.979541 
H  1.20264  -1.54866   1.43156  -0.293187  -0.023555  -0.413655 
H -0.859287 -2.34793  -1.69836   0.169314   0.386953  -0.144592 
H -2.59229  -4.09477  -1.69669  -0.140327  -0.101898  -0.883871 
H -2.05177  -4.91701   2.3323    0.0249955 -0.0596507  0.977132 
H -0.305069 -3.04624   2.51495  -0.0801046 -0.0272754  0.002896 
H  0.656618  1.59469  -2.01357   0.252906  -0.0917628  0.177258 
H  2.29219   3.38254  -2.15062  -0.0320504 -0.0755968  0.212474 
36
Energy=-233.115461513 Properties=species:S:1:pos:R:3:forces:R:3
C  6.31577   1.41625    1.93866    1.53502    -0.0373197  1.0494    
N  5.8873    0.135918   1.48887   -1.45203    -0.942726  -0.225136  
C  6.76351  -1.02018    1.57589   -0.380408    0.264486   0.580251  
C  4.5539   -0.0111444  1.13597    0.714853   -0.303401  -0.700615  
C  3.63961   1.01125    1.3937     0.0643536  -0.509545  -0.161665  
C  2.34801   0.936567   0.964591   0.00463083 -0.227903  -0.458092  
C  1.88032  -0.114799   0.187171   0.636172   -1.04462   -0.00838929
C  0.535868 -0.339644  -0.246198  -0.74168     1.06369   -0.43858   
C -0.378977  0.605558  -0.449127  -0.689411    2.22293    0.123109  
C -1.78106   0.524377  -0.885539   0.142372   -2.49349   -0.973751  
C -2.91201   0.86888   -0.148112  -0.341088    0.446161  -0.636116  
C -4.18023   0.552626  -0.612492   0.694226   -1.27674   -1.1448    
C -4.32547  -0.237699  -1.7804    -0.199023    0.990155   1.52487   
N -5.64369  -0.57205   -2.20981   -1.52075     0.422936  -0.279197  
O -5.75314  -1.06441   -3.32357    0.193998   -0.160135   0.206092  
O -6.64676  -0.287424  -1.52994    1.82803    -0.30071   -0.372464  
C -3.2072   -0.606135  -2.52476   -0.93679     0.417202   0.220569  
C -1.97077  -0.24791   -2.08693    0.549177    0.743419   0.84886   
C  2.79509  -1.1365    -0.114403   0.877186   -0.0620461  0.267553  
C  4.1092   -1.09336    0.340346  -0.497156    0.101199   0.13995   
H  7.02852   1.29267    2.78177   -0.342178    0.0350081 -0.105656  
H  5.49352   2.02824    2.30568    0.614273   -0.0148401 -0.15932   
H  6.90534   1.92924    1.17364   -0.292027    0.208868  -0.246033  
H  7.70011  -0.597847   1.90829    0.481845   -0.341396  -0.0308854 
H  6.42947  -1.78867    2.33031    0.064998    0.731513  -0.58725   
H  6.87859  -1.51937    0.614373   0.0773011   0.0978328 -0.00560242
H  3.95427   1.8561     1.95905   -0.431821    0.359511   0.170246  
H  1.72967   1.75339    1.18951   -0.940278    0.774971   0.286825  
H  0.242452 -1.32224   -0.48917   -0.086174   -1.13038   -0.0163821 
H -0.127618  1.66939   -0.350302   0.311098   -0.290515   0.475736  
H -2.87033   1.49399    0.718766   0.351359    0.0455727  0.409567  
H -5.07428   0.755337  -0.0885412 -0.547742    0.438572   0.556549  
H -3.45979  -1.09379   -3.43146    0.406037   -0.570991  -0.692534  
H -1.08713  -0.496101  -2.65858   -0.0810728  -0.0702065  0.040615  
H  2.49926  -1.96079   -0.762731   0.0136131   0.202226   0.269158  
H  4.7742   -1.90913    0.081237  -0.0809146   0.210715   0.0731151 
36
Energy=-232.671139324 Properties=species:S:1:pos:R:3:forces:R:3
C -2.48754   3.99664    2.14483    0.527509   1.24704   -0.946328 
N -2.63508   2.74558    1.48039    0.138552  -0.249392  -0.518582 
C -3.96317   2.33289    1.05947   -0.138646   0.381169   0.669018 
C -1.50697   2.03495    1.09763   -0.912842  -0.350191   0.621284 
C -0.243892  2.62374    1.17249   -0.320533  -0.290338   0.107559 
C  0.88912   1.91563    0.90271   -0.137959  -0.372961   0.181708 
C  0.868158  0.557941   0.611633  -0.351534  -1.14292   -2.14943  
C  1.9799   -0.100478  -0.0918625 -0.252589   0.286801   1.60444  
C  2.06921  -1.27556   -0.710514  -1.24243   -2.2822    -2.15099  
C  3.22983  -2.01452   -1.26121    1.44725    2.2083     2.06377  
C  3.35241  -3.2741    -1.84427    0.146903   0.384155  -0.45557  
C  4.60406  -3.80935   -2.11061    1.00729    1.11606    1.39551  
C  5.76825  -3.12946   -1.67227   -1.331     -0.950461  -0.292814 
N  7.04474  -3.71023   -1.93041    1.2967    -1.4959    -0.497214 
O  7.83047  -3.03349   -2.57811   -0.255149   0.234699   0.409713 
O  7.32334  -4.87595   -1.59448   -1.12553    1.67127   -0.16462  
C  5.66796  -1.8758    -1.0734     0.308029  -0.690074  -0.76996  
C  4.43736  -1.33753   -0.862066  -0.558843  -0.422903  -0.584582 
C -0.390991 -0.0619084  0.567496  -0.929322   0.21367    0.317224 
C -1.56106   0.650723   0.809611   0.535126  -0.108941  -0.14077  
H -1.63476   4.53751    1.68185   -0.481824   0.0672292  0.383672 
H -2.27672   3.92528    3.21058   -0.221259  -0.183152   0.111817 
H -3.34723   4.63893    1.93415   -0.0689009 -0.211294   0.375031 
H -4.10176   1.36733    1.52267   -0.623441  -0.443117  -0.0925686
H -4.77606   3.02447    1.42314    1.06037   -0.583937  -0.254857 
H -4.04119   2.26164   -0.0248708  0.0356369 -0.0617401 -0.0618465
H -0.168141  3.65531    1.42257    0.363038   0.321981   0.0652739
H  1.79846   2.43023    0.994527   1.18288    0.476783  -0.138622 
H  2.89278   0.394981   0.0864871  0.808512   0.833102   0.249334 
H  1.17183  -1.80513   -1.05542   -0.187078   0.244875   0.625988 
H  2.51596  -3.81855   -2.22884   -0.51394   -0.0711645  0.105556 
H  4.76688  -4.76909   -2.51969   -0.237635  -0.723661  -0.488064 
H  6.61246  -1.4273    -0.898799   0.403763   0.74883    0.5361   
H  4.33029  -0.354437  -0.424712   0.400458  -0.324093  -0.0836587
H -0.465822 -1.13511    0.394411   0.0643943  0.372573  -0.064953 
H -2.50757   0.124817   0.760657   0.164053   0.149902   0.0324384
36
Energy=-232.79867831 Properties=species:S:1:pos:R:3:forces:R:3
C  5.43633   -2.15768      3.00727     1.06743   -1.17303     0.868752 
N  5.13169   -2.42087      1.6424     -0.865537  -0.116367   -0.217296 
C  5.87232   -3.43184      0.90709     0.5717     0.371806    0.580968 
C  3.99006   -1.83782      1.11243     0.976158   0.00677119 -0.599038 
C  3.08748   -1.17266      1.94343     0.146522  -0.185818   -0.429454 
C  2.01397   -0.50248      1.43711     0.204559   0.157987   -0.405    
C  1.79052   -0.375142     0.0724364   0.369799  -0.969449   -0.625197 
C  0.659902   0.234816    -0.554415   -0.447759   0.794473    0.628288 
C -0.140506   1.14658     -0.00709538  0.450577   2.5742      0.881942 
C -1.16691    1.96367     -0.695191   -1.54248   -2.29504    -0.33997  
C -1.37925    3.32899     -0.875061    0.166964  -0.372218   -0.398805 
C -2.49926    3.78521     -1.55438    -1.29621   -1.683       0.282257 
C -3.50049    2.86638     -1.95816     1.17296    0.888919    0.78948  
N -4.65757    3.35493     -2.63319    -1.7074     1.4906     -0.622966 
O -4.75013    3.0838      -3.8218      0.177357  -0.339671    0.465127 
O -5.49266    4.08844     -2.07288     1.71629   -1.24458    -0.210672 
C -3.31568    1.49801     -1.77451    -0.31638    1.07841    -0.601258 
C -2.19004    1.05781     -1.15166     0.974833   0.555219    0.0883164
C  2.70835   -1.00665     -0.782205    0.705518  -0.432381    0.217865 
C  3.79303   -1.72123     -0.283837   -0.524065   0.120352    0.0825699
H  5.91048   -3.05334      3.46235    -0.322715   0.206451   -0.153075 
H  4.5494    -1.93393      3.59773     0.541082  -0.0392461   0.0745598
H  6.20271   -1.38306      3.10006    -0.224784   0.376878    0.014021 
H  6.16625   -2.93647     -0.00629821  0.362818  -0.318804   -0.503475 
H  6.8027    -3.77499      1.4437     -1.03378    0.558526   -0.34272  
H  5.2611    -4.30899      0.697411   -0.0718393 -0.0441493  -0.0635327
H  3.22951   -1.21149      2.99733    -0.388054   0.214948    0.327069 
H  1.39192   -0.0190838    2.12959    -0.928752   0.498351    0.647371 
H  0.467903   0.00228436  -1.56421     0.0368827 -0.393974   -1.0451   
H  0.0591454  1.54945      0.994164    0.115893  -0.3573     -0.198318 
H -0.646336   4.06717     -0.626277    0.374566   0.0608505   0.341664 
H -2.73581    4.80443     -1.69646     0.230869   0.878669   -0.0804897
H -4.08096    0.916534    -2.22168    -0.350792  -0.954707    0.0496646
H -2.00704    0.000229907 -1.02028    -0.149029   0.0869467   0.0126838
H  2.61286   -0.898453    -1.86225    -0.0743664 -0.091981    0.313366 
H  4.47052   -2.19195     -0.986886   -0.118834   0.091364    0.170402 
36
Energy=-232.74602647 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91214  -1.02432    0.433074   -0.674655   -1.30976    0.213586 
N  6.11086   0.0792113  0.0238825  -0.08999     0.695733   0.0744229
C  6.79499   1.22612   -0.548576    0.329608   -0.162948   0.700105 
C  4.72859  -0.0310085 -0.0125377   0.577245    0.855079   0.484105 
C  4.11469  -1.26873    0.184512    0.355725    0.452988  -0.0158851
C  2.75881  -1.38761    0.257739   -0.421906    0.483741   0.0591953
C  1.91077  -0.288689   0.21653    -0.420955    1.3246    -1.45248  
C  0.480865 -0.298089  -0.131463    0.34274    -0.226983   1.50046  
C -0.431281  0.61541    0.19263     0.302999    1.25164   -1.42719  
C -1.87229   0.471118  -0.0863209  -1.00772    -0.538427   1.78564  
C -2.66327   0.718742  -1.2064      0.116028   -0.57957    0.200497 
C -4.02221   0.441415  -1.18558    -0.236413   -0.123202   2.02592  
C -4.63698   0.0233707  0.0214954   0.892868    0.186421  -1.76579  
N -6.03999  -0.230288  -0.00726034 -1.84721    -1.36753    0.0893886
O -6.74157   0.352038   0.807319    0.601953    0.045777  -0.212929 
O -6.51719  -1.08999   -0.770518    1.33107     1.40389    0.639012 
C -3.86726  -0.21573    1.15759    -1.03712     0.0753143 -0.801307 
C -2.52752   0.0117565  1.11177     0.900027    0.313412  -0.979075 
C  2.51137   0.970265   0.0554775   1.0654      0.261232   0.277648 
C  3.89148   1.10901   -0.0520696  -0.469251   -0.33767    0.0117428
H  6.36341  -1.61825    1.19483     0.357345    0.465183  -0.0620206
H  7.87315  -0.758427   0.870238   -0.0938037   0.283249  -0.318735 
H  7.01614  -1.71475   -0.408643    0.628252   -0.164169  -0.125657 
H  6.17848   2.07039   -0.278036    0.257746    0.536205  -0.238583 
H  7.82664   1.38486   -0.122181   -1.07061    -0.400396  -0.245381 
H  6.88704   1.13948   -1.63069     0.00191819  0.042271  -0.13833  
H  4.72016  -2.14101    0.254691    0.0802513  -0.483617  -0.0331714
H  2.37926  -2.35186    0.41996    -0.683945   -1.08802    0.0169474
H  0.106397 -1.20172   -0.523699   -0.241014   -1.09863   -0.359365 
H -0.13777   1.6317     0.485365   -0.15645    -0.514024   0.328554 
H -2.25432   0.998688  -2.15422     0.413785    0.273867  -0.161892 
H -4.68222   0.635406  -1.98664    -0.183803    0.0875026 -0.893543 
H -4.42908  -0.632437   1.95411     0.101673   -0.142258   0.999482 
H -1.90136  -0.191425   1.9696     -0.102027    0.0145486 -0.0161915
H  1.90052   1.8725     0.0673691   0.221074   -0.321432  -0.190817 
H  4.30404   2.10344   -0.177607   -0.140829   -0.19401    0.031636 
36
Energy=-232.924372523 Properties=species:S:1:pos:R:3:forces:R:3
C -0.421928  4.86372   2.83183    1.36126     0.75      -0.0139731 
N -0.751177  4.27094   1.57939    0.299167   -0.862281  -1.33922   
C -1.59168   5.00352   0.647343   0.416159    0.489152   0.467545  
C -0.138469  3.08633   1.19805   -0.980632    0.187683   0.0757407 
C  0.93761   2.58195   1.92969   -0.425479   -0.037057  -0.186142  
C  1.49011   1.37      1.64011   -0.294407   -0.205221  -0.205237  
C  0.977819  0.532715  0.65777    0.430719   -0.0220864 -2.42533   
C  1.75381  -0.53837   0.0101834 -1.08005     0.516516   1.86463   
C  1.39349  -1.40081  -0.937387  -0.329674   -0.445339  -0.797322  
C  2.15275  -2.61198  -1.20514   -0.14843    -0.0844935 -1.70128   
C  3.16135  -3.11341  -0.384873  -0.0603202  -0.875955  -0.0704332 
C  3.8103   -4.29612  -0.707546  -0.452677    0.0598942 -1.92964   
C  3.53719  -4.93441  -1.94356   -0.145637    0.741194   1.75053   
N  4.23573  -6.14433  -2.22847    0.224778   -2.39752   -0.894461  
O  5.30307  -6.06888  -2.82003   -0.434837    0.420275   0.484618  
O  3.72459  -7.24708  -1.96004    0.321059    2.01321   -0.00275499
C  2.54332  -4.44157  -2.78598    0.76296    -0.80108    0.657049  
C  1.87807  -3.30853  -2.43604   -0.299572    1.02706    1.16684   
C -0.128479  1.00639  -0.0656655 -0.790556    0.806467   0.217289  
C -0.687292  2.25364   0.194366   0.446548   -0.531792   0.0351615 
H  0.662762  4.70904   3.01527   -0.565968    0.312869   0.149737  
H -0.950765  4.4472    3.68752   -0.314818    0.0145794 -0.102048  
H -0.522316  5.95103   2.77128   -0.396636   -0.119947   0.127477  
H -2.47822   5.2235    1.2233    -0.629042    0.317753  -0.232939  
H -1.13584   5.97666   0.305991  -0.156582   -0.806667   0.358422  
H -1.83546   4.41662  -0.237569   0.0670446   0.187345   0.293528  
H  1.34962   3.16962   2.71536    0.363375   -0.0697518  0.32925   
H  2.28755   1.0596    2.24665    1.09039    -0.486539   0.476036  
H  2.66012  -0.7512    0.504087   0.952243   -0.120708   0.640713  
H  0.537755 -1.19784  -1.59405    0.312484   -0.340005   0.417387  
H  3.38748  -2.69896   0.574849   0.00775452  0.337724   0.195576  
H  4.60306  -4.71255  -0.148031   0.456964   -0.141151   0.7947    
H  2.36008  -5.07238  -3.61798   -0.490862    0.081871  -0.892522  
H  1.08309  -2.91869  -3.05672    0.0933567  -0.0555281 -0.0481225 
H -0.604357  0.372471 -0.813332   0.241171    0.292472   0.18309   
H -1.53924   2.57273  -0.394875   0.148745   -0.152939   0.156108  
36
Energy=-232.770722293 Properties=species:S:1:pos:R:3:forces:R:3
C  6.64468  -1.37157  -1.28324    1.08816    -0.567012  -1.27006   
N  5.79652  -0.301826 -1.68631   -1.56203    -0.106301  -0.095709  
C  6.24149   0.659192 -2.68132    0.673004   -0.640145   0.122882  
C  4.48115  -0.312745 -1.24607    0.58841     0.877774   0.072981  
C  3.96349  -1.43597  -0.599501  -0.00143105  0.500498  -0.180593  
C  2.70959  -1.43533  -0.0650268 -0.423376    0.467035   0.0203456 
C  1.90094  -0.306376 -0.062241  -0.709795    1.12107   -1.38384   
C  0.443803 -0.227403  0.103824   0.569807   -0.285045   1.53016   
C -0.203448  0.717352  0.782079  -0.762994    2.88657   -0.4075    
C -1.6536    0.828843  1.0729     0.412591   -2.71507    0.720004  
C -2.56558   1.88118   1.12203   -0.184598   -0.304395  -0.296506  
C -3.87205   1.66373   1.53421    0.433984   -1.65993    0.850043  
C -4.25108   0.391039  2.03051    0.197251    0.875265  -0.588808  
N -5.5996    0.186354  2.44478   -1.14187    -0.362034   1.22112   
O -6.44739   0.943312  1.99408    0.34043    -0.05348   -0.118867  
O -5.89488  -0.686604  3.28151    1.07697     0.826388  -1.27252   
C -3.35061  -0.671421  2.00477   -0.791857    0.559374  -0.00991126
C -2.08629  -0.459295  1.5517     0.176601    0.707913  -0.550604  
C  2.41817   0.845814 -0.675877   1.06544     0.25612   -0.119498  
C  3.68351   0.855875 -1.2541    -0.331965   -0.263533   0.165922  
H  6.92977  -1.96116  -2.18059   -0.0951722  -0.097329   0.186033  
H  6.16351  -2.06045  -0.590958   0.587859    0.480352   0.0173327 
H  7.6003   -1.0006   -0.902234  -0.140001    0.141833   0.349138  
H  6.7005    1.44408  -2.09879    0.331746    0.733329  -0.262218  
H  7.01375   0.23878  -3.38713   -0.760637    0.117917   0.765382  
H  5.41531   1.04594  -3.27698    0.0424962  -0.128758   0.141698  
H  4.55412  -2.31949  -0.545168  -0.247393   -0.519333   0.0860625 
H  2.40226  -2.31607   0.414556  -0.63773    -1.00511    0.482598  
H -0.133867 -1.05789  -0.191509  -0.314832   -1.0586    -0.435288  
H  0.276575  1.67539   1.01961    0.329196   -0.459397   0.0843328 
H -2.35147   2.85242   0.728558   0.414332    0.319483  -0.0375095 
H -4.60201   2.42126   1.62516   -0.396327    0.774747  -0.233583  
H -3.79169  -1.59077   2.29455    0.252326   -0.902941   0.319805  
H -1.37469  -1.27143   1.4944    -0.180079    0.0410967  0.170996  
H  1.85001   1.77546  -0.659294   0.0902497  -0.368792  -0.154383  
H  4.03434   1.77096  -1.71712    0.0112331  -0.189559   0.110555  
36
Energy=-232.612258152 Properties=species:S:1:pos:R:3:forces:R:3
C -2.04652  -2.58537   4.05714   1.14948   -0.978422    0.255786 
N -1.69622  -1.23379   3.77617   0.12395    0.581237   -0.192028 
C -2.04883  -0.223018  4.75853  -0.75996   -0.315976   -0.445622 
C -0.893227 -0.938106  2.68442  -0.982163   0.478469    0.195078 
C -0.262897 -1.96151   1.97522  -0.219937   0.49732     0.0646791
C  0.445559 -1.70867   0.838517 -0.310247   0.381449   -0.183173 
C  0.524301 -0.44169   0.275447  1.24827    1.65364     0.764081 
C  1.60302  -0.109716 -0.665004 -1.25274   -0.198275   -0.541516 
C  2.21173   1.02858  -0.989463  1.29578    0.701389    1.74702  
C  3.23085   1.19297  -2.04903  -1.45259    0.0348193  -1.8393   
C  4.61235   1.37431  -2.05897  -0.286451  -0.452686   -0.163936 
C  5.2975    1.50918  -3.25749  -1.6206     0.707272   -1.19482  
C  4.57636   1.59128  -4.47525   0.724445  -0.631507    1.49357  
N  5.3251    1.727    -5.68091   0.275253  -0.156217   -2.37066  
O  5.96677   2.75374  -5.85098  -0.156341  -0.427591    0.632036 
O  5.25674   0.855845 -6.56735  -0.296376   0.895449    1.73352  
C  3.19308   1.4278   -4.48674   1.25208   -0.134957   -0.428882 
C  2.53624   1.24609  -3.31016   0.400141  -0.276938    1.15208  
C -0.134231  0.59614   0.954313 -0.513734   0.0260137   0.600978 
C -0.836661  0.363463  2.13244   0.416921  -0.220876   -0.529578 
H -1.30886  -3.24985   3.55872  -0.774561   0.147576    0.510183 
H -3.0324   -2.88779   3.70794  -0.209992   0.252272    0.140315 
H -1.90261  -2.79041   5.12168  -0.432627   0.0456963   0.0830354
H -1.87525   0.71621   4.25475  -0.0852039  0.347325    0.493756 
H -3.13057  -0.265733  5.07369   0.934063  -0.182024   -0.443665 
H -1.43329  -0.306705  5.65355   0.0853925 -0.00409992  0.0875684
H -0.318029 -2.95753   2.34577   0.30153   -0.424951   -0.219087 
H  0.8775   -2.53589   0.359695  0.759135  -0.811648   -0.629144 
H  1.80057  -0.931551 -1.29444   0.489128  -1.02113    -0.747505 
H  2.1733    1.90201  -0.325888 -0.314191  -0.235009   -0.212013 
H  5.21476   1.28606  -1.1796   -0.055386   0.0738171   0.50447  
H  6.33648   1.68139  -3.33371   0.858922  -0.0730432   0.310209 
H  2.7914    1.39586  -5.46723  -0.89697    0.062079   -0.451988 
H  1.4666    1.08886  -3.29128   0.0768211  0.0817236  -0.0822636
H -0.149878  1.60092   0.533013  0.1549    -0.289864    0.143041 
H -1.32523   1.2002    2.61826   0.0738549 -0.132328   -0.236221 
36
Energy=-232.82836526 Properties=species:S:1:pos:R:3:forces:R:3
C  6.0248   -1.92599    2.48763    0.0728141 -1.36892   -0.566565 
N  5.78226  -0.944142   1.4849    -0.707472   0.834083  -1.05508  
C  6.90977  -0.247329   0.889188  -0.501612  -0.202075  -0.467529 
C  4.4967   -0.772936   0.9928     0.414456   0.813224   0.455384 
C  3.49037  -1.68359    1.31786    0.454968   0.455878  -0.0785473
C  2.19767  -1.48327    0.934829  -0.474593   0.625164  -0.436008 
C  1.78687  -0.336503   0.268017   1.26457    0.81468   -1.2253   
C  0.566134 -0.0521937 -0.479245  -1.47261    0.0516884  1.23012  
C -0.362337  0.801075  -0.0533342 -0.621428   1.7845     1.42177  
C -1.72534   1.09055   -0.531568   0.463387  -1.32437   -2.59862  
C -2.91327   1.06904    0.196371  -0.184329   0.659364  -0.28623  
C -4.13767   1.16241   -0.448735   0.75844   -0.464768  -1.62589  
C -4.18965   1.15137   -1.86539    0.03712    0.407136   1.10271  
N -5.46019   1.25723   -2.50295   -1.03844   -0.497436  -1.23028  
O -6.44845   1.35069   -1.78917    0.34722    0.112408   0.0175404
O -5.56416   1.19066   -3.74154    0.82012    0.177922   1.59844  
C -3.0144    1.15773   -2.61311   -0.873846   0.265275   0.345367 
C -1.81758   1.11646   -1.96913    0.394115   0.0962571  1.05899  
C  2.77853   0.609882  -0.0362564  0.916527   0.0236143  0.486654 
C  4.10856   0.409196   0.319099  -0.287387  -0.254292  -0.0220934
H  5.48067  -2.85234    2.20489    0.352536   0.209005   0.300508 
H  5.6856   -1.65091    3.48494    0.15129    0.269153   0.0535737
H  7.07567  -2.22852    2.47567   -0.0344181  0.328325   0.310727 
H  7.71015  -0.969585   0.950986   0.65334    0.167863  -0.16966  
H  6.76012   0.0295271 -0.193526  -0.109326  -0.41925    1.07709  
H  7.1584    0.66034    1.43807    0.10346    0.0799685  0.0623736
H  3.74507  -2.56547    1.8562    -0.220014  -0.363928   0.209339 
H  1.5014   -2.20967    1.23097   -0.987457  -0.809799   0.107351 
H  0.3198   -0.606004  -1.34136   -0.0262952 -1.00937   -0.722357 
H -0.151049  1.51303    0.754851   0.299857  -0.69833    0.323006 
H -2.93921   1.11479    1.26464    0.303769  -0.216555   0.388981 
H -5.07305   1.11946    0.0392969 -0.566392   0.126563   0.681766 
H -3.18976   1.2657    -3.65297    0.437859  -0.118077  -0.867506 
H -0.889201  1.14831   -2.52259   -0.105853  -0.0426405 -0.0224422
H  2.50723   1.55149   -0.512798   0.048069  -0.349582   0.0104653
H  4.83506   1.1701     0.0581956 -0.082453  -0.162689   0.131946 
36
Energy=-232.814689979 Properties=species:S:1:pos:R:3:forces:R:3
C  0.916751   1.45903  -5.61704   1.02678    0.470462   -0.473315 
N  0.167423   1.80672  -4.45851  -0.502584  -0.201794    0.493756 
C -1.07319    2.53948  -4.64529   0.666878   0.493946    0.414434 
C  0.515723   1.25911  -3.23257  -0.156814   1.04713    -0.217542 
C  1.49634    0.269096 -3.15579  -0.294512   0.389078    0.25896  
C  1.93136   -0.210979 -1.95654  -0.0624525  0.363197    0.330221 
C  1.48734    0.299478 -0.743787 -1.92023   -0.342876    1.11988  
C  1.57798   -0.450987  0.519571  0.939071   1.02208    -0.692997 
C  1.09687   -0.177694  1.7301   -1.54168   -0.56886    -0.320204 
C  1.43485   -0.979016  2.91653   0.911652   1.1569      1.37279  
C  1.12467   -2.28588   3.28727   0.718034   0.0545571  -0.160721 
C  1.63931   -2.82875   4.45537   0.292508   1.77234     1.08308  
C  2.38184   -2.01118   5.34416  -1.11375   -0.93927    -0.945633 
N  2.87552   -2.58218   6.55401   0.270958  -1.45395     1.40825  
O  4.06026   -2.40369   6.79775  -0.313792   0.405294   -0.144622 
O  2.16879   -3.30087   7.28434   0.445822   1.24436    -1.59097  
C  2.69063   -0.6971    5.0004    0.123642  -1.11046     0.395193 
C  2.2228    -0.189919  3.82879  -0.669666  -0.431876   -1.059    
C  0.526963   1.3223   -0.799639 -0.241274   0.577048   -0.729039 
C  0.0479034  1.80431  -2.0136    0.291841  -0.326047    0.311292 
H  1.59484    2.28796  -5.91232  -0.334654  -0.00235765  0.0181153
H  0.298459   1.23115  -6.48372  -0.124665  -0.198534    0.106001 
H  1.59936    0.641685 -5.36803  -0.474424   0.176467   -0.779147 
H -1.67534    2.27189  -3.78979  -0.586104   0.136552   -0.0340682
H -0.940399   3.65913  -4.65357   0.0890479 -0.896321   -0.0213598
H -1.5634     2.25119  -5.57455   0.0510384 -0.0714499   0.042211 
H  1.89438   -0.135515 -4.05593   0.340424  -0.520102    0.053691 
H  2.67968   -0.945292 -1.98733   0.75829   -1.01687     0.197225 
H  2.2836    -1.23228   0.471647  0.803819  -0.961301   -0.0761518
H  0.266047   0.526737  1.86499   0.652009   0.0129321   0.113916 
H  0.601449  -2.96192   2.64448  -0.342337   0.040434   -0.383175 
H  1.41803   -3.79853   4.80966  -0.237967  -0.87038    -0.0781348
H  3.34451   -0.23384   5.69434   0.328929   0.913334    0.239181 
H  2.46978    0.817486  3.52324  -0.0287744 -0.0333371   0.0960205
H  0.179533   1.79616   0.118002  0.0315814 -0.247044   -0.305182 
H -0.695166   2.59331  -2.0009    0.203346  -0.0832681  -0.0429565
36
Energy=-233.925836318 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76838   -0.105929 -1.15806     0.544517    0.878639    0.112098   
N  6.04611   -0.850686 -0.172513   -0.0136892  -0.103094    0.16222    
C  6.78102   -1.57403   0.835777   -0.369224   -0.504195   -0.3524     
C  4.69439   -0.727258 -0.0892966  -1.43043    -0.27639     0.508822   
C  4.03992    0.491665 -0.35385     0.647802    0.0348524  -0.277197   
C  2.68277    0.62962  -0.315359   -0.217034    0.0316062   0.326385   
C  1.84779   -0.417293  0.0751025   0.436877   -0.59452     0.186184   
C  0.428564  -0.336371  0.171953   -0.632775    0.204245   -0.0986549  
C -0.348198   0.744418 -0.0516565  -0.135241    0.0524516   0.191053   
C -1.78762    0.834954  0.0465174   0.262095    0.0921042   0.25095    
C -2.62594   -0.264987  0.216631   -0.10881    -0.665659    0.128371   
C -3.99877   -0.139114  0.270211   -0.048251   -0.318311   -0.107763   
C -4.55486    1.12364   0.127154    0.10167     0.469489   -0.0108476  
N -5.97404    1.27661   0.117472   -0.00285307  0.455604    0.20247    
O -6.65141    0.289403  0.294776   -0.223645   -0.518036   -0.0123423  
O -6.44406    2.39222  -0.0312803   0.238921   -0.00644324 -0.0908589  
C -3.73401    2.25838   0.0148135  -0.868161   -0.0677392  -0.00337968 
C -2.37879    2.10968   0.00695912  0.232194   -0.0218417  -0.376151   
C  2.4818    -1.6361    0.398916   -0.177033   -0.296711   -0.0600884  
C  3.8442    -1.80135   0.325173    0.592509    0.416036   -0.432645   
H  7.3383    -0.750594 -1.82196     0.223718   -0.33788     0.0800814  
H  7.48422    0.656839 -0.734427   -0.582743   -0.643859   -0.116076   
H  6.06308    0.423318 -1.79352    -0.00532376  0.0362558   0.0112038  
H  6.17699   -1.7816    1.71739    -0.280046    0.0394772  -0.147311   
H  7.15388   -2.53467   0.457022    0.138104    0.126451    0.00241369 
H  7.58835   -0.956133  1.16675     0.791051    0.292402    0.121568   
H  4.62887    1.37038  -0.598984   -0.0396284  -0.161337    0.000874695
H  2.26515    1.59733  -0.502166   -0.155773    0.270817   -0.15506    
H -0.0695244 -1.24719   0.456293    0.00464319 -0.278732    0.0482676  
H  0.113042   1.69015  -0.265284    0.226561    0.212182   -0.160446   
H -2.17944   -1.24904   0.31475    -0.149022    0.112332   -0.0779756  
H -4.67294   -0.994125  0.37925     0.399769    0.307726   -0.0165115  
H -4.23859    3.21775  -0.0744688   0.271913   -0.137535    0.0551035  
H -1.74078    2.96882  -0.108441    0.0443168   0.158039    0.0515586  
H  1.86555   -2.50184   0.680404    0.281594    0.471499   -0.10373    
H  4.26844   -2.78922   0.480249    0.00143294  0.270073    0.159812   
36
Energy=-232.798887804 Properties=species:S:1:pos:R:3:forces:R:3
C  5.98111    3.44714    0.160061   0.833073   0.407682   0.0401744 
N  5.08243    2.84987    1.1002    -0.0429862 -0.364694  -0.0416292 
C  5.21951    3.1411     2.50603    0.229518  -0.736655  -0.127839  
C  4.01291    2.14844    0.638235  -1.39349   -1.03679   -0.00462475
C  3.32404    2.52478   -0.531339   0.696607   0.183403   0.197782  
C  2.2736     1.81445   -1.0357    -1.05349   -0.573257  -0.0470214 
C  1.75179    0.703007  -0.373828   0.354818  -1.06841    2.68237   
C  0.608172  -0.151343  -0.598505  -1.00482   -0.110434  -1.96396   
C -0.0435616 -1.12128    0.076723   1.67091    0.322767   0.286958  
C -1.12913   -2.02122   -0.277443  -1.10705    0.365478  -0.871951  
C -1.0441    -3.02908   -1.23586    0.652418   0.133453  -0.0958305 
C -2.15276   -3.73102   -1.66192   -0.470956  -0.313327  -0.13006   
C -3.39085   -3.40139   -1.13019    0.478598   0.350963   0.741262  
N -4.56837   -4.07259   -1.57838   -0.672564  -0.946653  -0.423726  
O -5.25929   -3.50195   -2.39192   -0.0501391  0.357302  -0.00456035
O -4.80651   -5.1969    -1.16993    0.420423   0.511078   0.104413  
C -3.50014   -2.43203   -0.119026  -0.796794  -0.852772  -0.608879  
C -2.38203   -1.7829     0.313675   0.544644   0.339815  -0.0782897 
C  2.38934    0.335463   0.83065    0.694282   0.109139   0.390555  
C  3.47372    1.017      1.32917    0.659361   0.453812  -0.354003  
H  5.5544     3.52208   -0.836666   0.0226739 -0.271757   0.0733    
H  6.97739    2.92634    0.0605971 -0.856134   0.187996   0.317421  
H  6.17496    4.46881    0.476218   0.279153   0.295076   0.0732574 
H  4.35991    2.80318    3.08229   -0.081472  -0.189054  -0.261831  
H  6.11192    2.66666    2.93478    0.0184376  0.169437  -0.0445588 
H  5.25871    4.20294    2.62472    0.314644   0.840272   0.199703  
H  3.63007    3.41931   -1.06543   -0.0722319 -0.180571   0.05173   
H  1.78634    2.18328   -1.91452   -0.204849   0.0455477 -0.414078  
H  0.255362   0.0775551 -1.58929   -0.768925  -0.181979  -0.551168  
H  0.321331  -1.4311     1.03779    0.219062   0.244404   0.670858  
H -0.0717897 -3.26907   -1.65346   -0.127838   0.107538  -0.0383204 
H -2.10804   -4.50868   -2.43048    0.182241   0.339258   0.352099  
H -4.49934   -2.23882    0.264664   0.323601   0.114204   0.0948356 
H -2.45791   -1.01755    1.06665   -0.0347952  0.0805516  0.114925  
H  2.03712   -0.553424   1.37317    0.282335   0.614733  -0.289019  
H  3.99153    0.62653    2.20056   -0.138262   0.252449  -0.0402982 
36
Energy=-233.813266603 Properties=species:S:1:pos:R:3:forces:R:3
C  4.80293   -0.978066  -4.28158   0.872557    0.461593    0.235994 
N  3.80035   -1.83919   -3.73282  -0.180428   -0.334252    0.195672 
C  3.79798   -3.24289   -4.06418  -0.142834    0.0968163   0.130458 
C  2.97738   -1.36732   -2.75848  -1.11595    -0.00958034  1.13476  
C  3.4187    -0.438705  -1.79568   0.423244    0.0267535  -0.600391 
C  2.60107    0.0786612 -0.833287 -0.113933   -0.244621    0.391579 
C  1.28059   -0.345331  -0.684191 -0.0193776  -0.622398   -0.46595  
C  0.390376   0.109305   0.331423 -0.344144    0.503967    0.428641 
C  0.690817   0.83517    1.42884  -0.0805161  -0.0651196   0.0722492
C -0.218645   1.31825    2.44342   0.205866   -0.363734    0.0607723
C -1.6055     1.32803    2.30876  -0.555702   -0.193326   -0.3402   
C -2.43416    1.82551    3.29325  -0.247162    0.0993566  -0.2207   
C -1.85897    2.351      4.44097   0.426949    0.0309757   0.256933 
N -2.68709    2.92812    5.45028   0.259688   -0.1623      0.379745 
O -3.87701    2.99045    5.23804  -0.51743     0.0644656  -0.218843 
O -2.1734     3.29902    6.49248   0.181508   -0.00027202 -0.195291 
C -0.467903   2.30026    4.63181  -0.625538    0.309477    0.518067 
C  0.324843   1.76459    3.66053   0.196764    0.273608   -0.304452 
C  0.827629  -1.31671   -1.60266  -0.372328    0.0653228  -0.151187 
C  1.6275    -1.81647   -2.60233   0.657202    0.389527   -0.315073 
H  5.4786    -1.51614   -4.94121   0.0347008  -0.25476     0.129568 
H  5.43656   -0.438764  -3.5191   -0.565185   -0.635172   -0.617819 
H  4.3226    -0.224977  -4.90086  -0.125662    0.342711   -0.0380754
H  4.60366   -3.78578   -3.57294   0.228828   -0.0211327   0.347716 
H  2.85431   -3.73204   -3.78934   0.317513    0.309007   -0.15419  
H  3.97893   -3.32774   -5.11451  -0.139565   -0.262297   -0.833348 
H  4.45417   -0.111934  -1.806    -0.213918   -0.00639763 -0.0632418
H  3.02143    0.758802  -0.121612  0.0714093   0.314494    0.173406 
H -0.643594  -0.151076   0.184315 -0.224876   -0.169334   -0.0913275
H  1.7182     1.05329    1.65176   0.335136    0.067383   -0.0602885
H -2.0428     0.925639   1.4009    0.00221148  0.140684    0.130395 
H -3.52331    1.86292    3.1943    0.492705   -0.095002   -0.0569333
H -0.0886384  2.71341    5.56371   0.0707532  -0.175496   -0.244512 
H  1.39404    1.74749    3.78303   0.135634   -0.0397804   0.0944295
H -0.21551   -1.65939   -1.54847   0.529498    0.160303    0.0384319
H  1.19567   -2.47977   -3.34628   0.142384   -0.00146846  0.253005 
36
Energy=-233.679167861 Properties=species:S:1:pos:R:3:forces:R:3
C -0.238894  -5.39187    0.682525 -0.285616   -0.915354   -0.0711588
N  0.0460826 -4.43877    1.7114   -0.614649    0.281347   -0.116673 
C  0.124474  -4.87513    3.08379  -0.794952    0.173353   -0.0700507
C  0.402497  -3.17399    1.36126   0.339775    1.58726     0.279899 
C  1.17882   -2.90874    0.216244 -0.272243   -0.671478    0.0815487
C  1.51529   -1.64593   -0.176782  0.1265      0.520839    0.0497411
C  1.18074   -0.525298   0.583445 -0.835034   -0.491268    0.654538 
C  1.44725    0.83845    0.2576    0.734746    0.81238    -0.667159 
C  1.47371    1.40129   -0.968768  0.557693   -0.293386   -0.0863417
C  1.85775    2.74593   -1.33781  -0.119137   -0.018914    0.0943803
C  2.46714    3.63632   -0.456095  0.229578    0.140494    0.588915 
C  2.75508    4.93804   -0.811056 -0.0714134   0.225668    0.286149 
C  2.40324    5.37236   -2.08064  -0.130905   -0.234401   -0.483803 
N  2.63243    6.72935   -2.45962   0.292024    0.0300964  -0.402901 
O  2.7521     7.54774   -1.57601   0.0017071   0.247339    0.482423 
O  2.73513    7.00373   -3.64359  -0.215901   -0.296758    0.061918 
C  1.84294    4.48179   -3.01177   0.315578    0.86228    -0.0847367
C  1.60761    3.18904   -2.64818  -0.311293   -0.26215     0.159299 
C  0.448801  -0.766914   1.7659   -0.0422441   0.163034    0.243213 
C  0.0678698 -2.02951    2.15275  -0.0500268  -0.670125   -0.504722 
H  0.0738887 -5.05183   -0.301192 -0.199976    0.197193    0.104638 
H -1.32365   -5.69338    0.604445  0.77482     0.441882    0.333732 
H  0.338164  -6.29113    0.881753  0.00921109 -0.425144    0.0209757
H  0.0147612 -4.04719    3.78211  -0.117413    0.0919986  -0.164715 
H -0.652152  -5.61359    3.32219   0.19711     0.093858   -0.187398 
H  1.09947   -5.28       3.25287   0.718645   -0.642607    0.246428 
H  1.53443   -3.73655   -0.389856 -0.0537772   0.137683    0.100485 
H  2.13173   -1.53134   -1.04433   0.14821     0.143752   -0.348812 
H  1.71647    1.46528    1.09015  -0.266962    0.166203    0.326956 
H  1.28372    0.792524  -1.83253  -0.347467   -0.355457   -0.158842 
H  2.72611    3.28823    0.538454 -0.0261846   0.123427   -0.133613 
H  3.21126    5.65729   -0.124021 -0.16168    -0.41224    -0.225982 
H  1.61012    4.88669   -3.99402   0.0279767  -0.263462    0.160572 
H  1.15145    2.50579   -3.34357  -0.0306067  -0.0726537  -0.142329 
H  0.131806   0.0858868  2.38295   0.207438   -0.410351   -0.335884 
H -0.585794  -2.14694    3.01231   0.266469   -0.00433725 -0.0906908
36
Energy=-233.079570871 Properties=species:S:1:pos:R:3:forces:R:3
C  5.70282   2.79421  -2.13548    0.610938     0.310105  -0.566122  
N  5.452     2.40905  -0.780117   0.187908    -0.136835  -0.0490147 
C  6.25295   2.95049   0.290107  -0.0924844   -0.423831   0.0349791 
C  4.3496    1.66336  -0.500939  -1.21629     -1.00839    0.962188  
C  3.13908   1.83223  -1.20109    0.660084     0.28652   -0.273958  
C  2.0323    1.06931  -0.965783  -0.333283    -0.0455805  0.494981  
C  1.99836   0.117019  0.0528816  0.975183     0.453527   0.212394  
C  0.857621 -0.664993  0.397022  -1.75724     -0.697571  -0.0197187 
C -0.429243 -0.453213  0.049754   0.652577     1.16244    0.21721   
C -1.68165  -1.13136   0.350736  -0.120784    -1.56378    0.255287  
C -2.38084  -1.03997   1.55255    0.451624     0.53961    0.172784  
C -3.45278  -1.85912   1.8412    -0.404002    -0.318281   0.0646973 
C -3.82572  -2.81623   0.908945   0.568616     0.517535  -0.388715  
N -4.90063  -3.70534   1.21208   -0.536487    -1.21774    0.0617424 
O -6.02843  -3.35627   0.945456   0.0116598    0.364092  -0.020048  
O -4.63275  -4.79728   1.68485    0.230083     0.521979  -0.0982074 
C -3.17906  -2.8925   -0.336069  -1.14058     -0.60674    0.596901  
C -2.14958  -2.04236  -0.61212    0.54263      0.249872   0.171609  
C  3.18173  -0.035224  0.807043  -0.099797    -0.44758    0.00763918
C  4.31683   0.697389  0.554575   0.240886     0.4717    -0.804917  
H  4.78808   2.9929   -2.68769   -0.0100674   -0.129392  -0.0270394 
H  6.30443   2.05318  -2.73768   -0.450587     0.35785    0.716649  
H  6.25199   3.73212  -2.1259     0.204294     0.111824  -0.133845  
H  5.72048   3.70497   0.866657  -0.375355     0.0768087  0.124507  
H  6.5834    2.17198   0.99013    0.0673492    0.172006  -0.246968  
H  7.09114   3.44812  -0.14914    0.722371     0.087036  -0.125483  
H  3.06772   2.60157  -1.96405    0.000277048 -0.180135   0.0927379 
H  1.14261   1.27983  -1.52247   -0.290978    -0.0572524 -0.25498   
H  1.06808  -1.54031   0.986985   0.0508891   -0.24226    0.236585  
H -0.692658  0.445561 -0.475226   0.333396     0.550723  -0.513496  
H -2.07153  -0.295658  2.27898    0.0398234   -0.158836  -0.0316803 
H -3.99793  -1.81732   2.78909    0.345562     0.156907  -0.366625  
H -3.53687  -3.65426  -1.02502    0.232309     0.260432  -0.0292086 
H -1.62757  -2.11146  -1.55086    0.0364882   -0.021648  -0.128843  
H  3.21723  -0.796157  1.59965   -0.0858568    0.399554  -0.362862  
H  5.23061   0.463375  1.09323   -0.251151     0.20532    0.0188407 
36
Energy=-233.052762026 Properties=species:S:1:pos:R:3:forces:R:3
C  2.2473    -5.04242  -2.72036    0.711818   -0.33113   -0.134559 
N  1.13471   -4.161    -2.53754    0.152339    0.40522    0.02577  
C -0.168559  -4.52538  -3.03625    0.165036    0.444855  -0.111602 
C  1.28595   -3.07096  -1.73863   -0.444873    1.50965    0.839104 
C  2.10419   -3.09523  -0.592339   0.0599423  -0.598298  -0.645766 
C  2.30251   -2.00332   0.201883  -0.236378    1.00596    0.697656 
C  1.63453   -0.799511 -0.0224634 -1.96337     0.861516  -1.93372  
C  1.56218    0.457977  0.686182   1.34427     0.374484   1.54758  
C  0.898437   1.62534   0.55134   -0.626898   -1.78157   -0.291069 
C  0.875624   2.79158   1.42076    1.46831     0.485279   0.53407  
C  0.0214055  3.10955   2.4747    -0.437545   -0.729944  -0.183214 
C  0.156963   4.27366   3.20261   -0.203732    0.26972    0.0504742
C  1.16469    5.16057   2.85315    0.313931   -0.332096  -0.110052 
N  1.30517    6.38982   3.56546   -0.459378    0.395706   0.109794 
O  2.21547    7.1241    3.25395    0.402183    0.128259  -0.0831274
O  0.476549   6.67479   4.41386    0.12072    -0.334594  -0.125274 
C  2.07854    4.8402    1.83516   -0.0762362   0.939018   0.634653 
C  1.94703    3.66328   1.15962   -0.278351    0.0972397 -0.21818  
C  0.765374  -0.763719 -1.13404   -0.12143    -0.415256  -0.722205 
C  0.587233  -1.84286  -1.96628    0.452846   -0.698896  -0.258523 
H  2.20499   -5.89613  -2.04912    0.0630108  -0.290429   0.374685 
H  3.26362   -4.56765  -2.59625   -1.26095    -0.103946  -0.0823017
H  2.19771   -5.45371  -3.72521    0.0959587   0.0251378 -0.287756 
H -0.942832  -4.4388   -2.27588    0.047533    0.219794   0.253354 
H -0.469677  -3.90036  -3.88713    0.0616878  -0.183454  -0.033659 
H -0.138081  -5.55741  -3.31397   -0.00548659 -0.587041  -0.430759 
H  2.60471   -4.0179   -0.314439  -0.032678    0.134585  -0.153584 
H  2.91777   -2.11246   1.07097    0.329408    0.0623607  0.332039 
H  2.2739     0.389271  1.49071    0.135577    0.439873   0.861536 
H  0.234401   1.7612   -0.281356  -0.382145   -0.0292261 -0.334981 
H -0.770808   2.41354   2.73028    0.0554083   0.0758206 -0.0457435
H -0.519013   4.55052   4.01737    0.260384   -0.26315   -0.356635 
H  2.85416    5.57402   1.62812   -0.0773528  -0.28098   -0.0439069
H  2.62326    3.42092   0.358077   0.142197   -0.0388487 -0.0295323
H  0.24077    0.172213 -1.37347    0.280083   -0.694545   0.0955037
H -0.0083339 -1.72606  -2.86715   -0.0558302  -0.181079   0.259931 
36
Energy=-233.259140613 Properties=species:S:1:pos:R:3:forces:R:3
C  0.957093  -5.61584  -0.337846    0.645562   -0.336542   -0.221059  
N -0.113418  -4.71385  -0.0401717  -0.0521894   0.520741   -0.530937  
C -1.36485   -5.22768   0.459714   -0.0336694   0.0845762  -0.725579  
C  0.130303  -3.37615  -0.0615606  -0.432082    1.6545      0.151395  
C  1.36947   -2.8382    0.337391    0.0411165  -0.815393   -0.139396  
C  1.65059   -1.50373   0.287155   -0.172097    0.360624    0.207854  
C  0.690676  -0.563399 -0.0870533  -0.650156   -0.553527    0.046668  
C  0.901546   0.844882 -0.136697    0.602399    1.3055      0.187126  
C  2.0412     1.51218   0.141444    1.4718     -0.646501   -0.406467  
C  2.44583    2.90897  -0.00426779 -2.07508     0.505761    0.155895  
C  3.61529    3.50226  -0.475392    0.314713   -0.987636   -0.0587834 
C  3.80054    4.86933  -0.462291    0.0348553   0.430682    0.0750635 
C  2.79444    5.66976   0.0586132  -0.555746   -0.600027   -0.196307  
N  2.9661     7.08514   0.130754    0.441095    0.966712   -0.360556  
O  3.14804    7.56942   1.22493    -0.190892   -0.0944123   0.354638  
O  2.97304    7.73841  -0.899203   -0.0801122  -0.583098    0.171469  
C  1.58027    5.10597   0.48519     0.422543    1.19552     0.0472743 
C  1.40739    3.75508   0.422015    0.132657    0.240774    0.150244  
C -0.578276  -1.07082  -0.440057   -0.138764    0.228305   -0.221267  
C -0.863093  -2.41533  -0.433419    0.582778   -0.63524    -0.064627  
H  1.34585   -6.09418   0.557259    0.225242   -0.0869935   0.385525  
H  1.83393   -5.1599   -0.882807   -1.18183    -0.124423    0.546782  
H  0.567705  -6.41965  -0.95721    -0.081039   -0.158694   -0.275343  
H -2.11643   -4.44687   0.562797    0.196247    0.129081   -0.170754  
H -1.78012   -6.00107  -0.199634    0.174224    0.0149237   0.118381  
H -1.20011   -5.61402   1.44294     0.0336739  -0.635284    0.754253  
H  2.14513   -3.50292   0.705606   -0.139656    0.00427972 -0.134277  
H  2.60735   -1.17282   0.634825    0.332286    0.121793    0.00923713
H  0.0474075  1.43305  -0.42486    -0.237503    0.0730031  -0.33281   
H  2.89458    0.970338  0.503297    0.308462   -0.739645   -0.074542  
H  4.40008    2.86454  -0.868823   -0.0262423   0.0632796   0.0837839 
H  4.72137    5.3504   -0.80591    -0.356238   -0.403542    0.0591197 
H  0.829396   5.79563   0.864027    0.00767646 -0.307318   -0.0602297 
H  0.492882   3.30952   0.773643   -0.0955458   0.0642461   0.00329767
H -1.35954   -0.373479 -0.774501    0.399398   -0.308385    0.21621   
H -1.81983   -2.75735  -0.817607    0.132112    0.0523542   0.248718  
36
Energy=-233.282463943 Properties=species:S:1:pos:R:3:forces:R:3
C  6.0858     -1.23207   3.0286     1.0516     -0.511089    0.224357 
N  5.6626     -0.281555  2.04611    0.058157    0.822216    0.0477065
C  6.61798     0.640921  1.48357   -0.241295    0.00992722 -0.0289501
C  4.40831    -0.364581  1.52732   -1.2409      0.304801   -0.88844  
C  3.77421    -1.60269   1.30576    0.581253    0.0474519   0.580951 
C  2.50205    -1.70985   0.823564  -0.896566    0.100839   -0.692341 
C  1.76641    -0.590615  0.43392    0.442023    2.74287    -0.530299 
C  0.4798     -0.405714 -0.197642  -1.00105    -1.95691     0.305041 
C -0.223613    0.623555 -0.714634   0.503454    0.290912    0.812067 
C -1.58033     0.664268 -1.21951    0.00661693 -0.443117   -0.261277 
C -2.59421    -0.17081  -0.754472  -0.0857005  -0.501105    0.380727 
C -3.84732    -0.193816 -1.33117   -0.183274   -0.305643   -0.0514669
C -4.09023     0.627689 -2.42222    0.252918    0.440481   -0.196521 
N -5.35648     0.585318 -3.07978   -0.258763    0.432745   -0.0131039
O -6.01915    -0.420333 -2.95977   -0.151994   -0.492026    0.120733 
O -5.73499     1.56563  -3.69892    0.386306   -0.0383706   0.0190492
C -3.10781     1.52387  -2.87585   -0.913662   -0.0897471  -0.186275 
C -1.89155     1.55597  -2.26065    0.435833   -0.0951589   0.0753294
C  2.39894     0.660989  0.594276   0.709855    0.451591    0.451749 
C  3.66392     0.786745  1.11669    0.371391   -0.432346    0.525908 
H  5.36228    -1.35641   3.82999   -0.226782    0.291628    0.0773725
H  7.07987    -0.994827  3.50742   -1.0073      0.0764481  -0.702502 
H  6.1736     -2.20677   2.55574    0.367842   -0.438822    0.0273311
H  7.31348     0.152907  0.802917   0.0302763  -0.316233   -0.275645 
H  6.132       1.45581   0.931224   0.102557   -0.323221    0.308356 
H  7.2086      1.02533   2.28764    0.403452    0.606671    0.513255 
H  4.31012    -2.522     1.52195   -0.116004    0.179699    0.0695833
H  2.10268    -2.68897   0.65744   -0.265367   -0.376318   -0.0192024
H  0.00211204 -1.37022  -0.189205  -0.723594   -0.438047   -0.409606 
H  0.186529    1.61503  -0.675246   0.422725    0.312115   -0.290423 
H -2.38796    -0.817912  0.0917419 -0.0226336   0.0561166  -0.13051  
H -4.64744    -0.860008 -0.994382   0.412584    0.276208   -0.0327059
H -3.37456     2.15097  -3.72351    0.217992   -0.0452537   0.219364 
H -1.12143     2.21731  -2.61846    0.0790636   0.128644   -0.0621089
H  1.84875     1.57621   0.333194   0.461109   -0.569911    0.188732 
H  4.05886     1.77828   1.31864    0.0378823  -0.198037   -0.176234 
36
Energy=-232.994510988 Properties=species:S:1:pos:R:3:forces:R:3
C  1.43054     0.292904  -5.8425    0.218239   -0.517142  -0.544019  
N  1.27419     1.21414   -4.75846   0.363694   -0.0818769 -0.291119  
C  0.996084    2.6051    -5.01974   0.0142122  -0.251513  -0.3426    
C  1.19919     0.727745  -3.49075  -0.184798    0.076564   1.78542   
C  0.576321   -0.501764  -3.20019   0.305523    0.21493   -0.834387  
C  0.523602   -1.02872   -1.94244  -0.198583   -0.0804461  1.23413   
C  1.01428    -0.337981  -0.834384  0.919504    2.72372    0.398266  
C  1.00247    -0.584487   0.589589 -0.436582   -1.99708    0.863572  
C  1.3783      0.0759104  1.70498   0.759656    0.298583  -1.49414   
C  1.44934    -0.287383   3.11219  -1.04812    -0.952937   0.525278  
C  2.40112    -1.13501    3.67542   0.440362   -0.108009  -0.482955  
C  2.30012    -1.59097    4.9736    0.133367   -0.143084   0.2214    
C  1.20137    -1.20617    5.72787  -0.0107684   0.450414  -0.124004  
N  1.05067    -1.69142    7.06203   0.0986192  -0.621461   0.122043  
O  0.016976   -1.44258    7.64032  -0.33467     0.263893   0.183762  
O  1.93676    -2.37849    7.54203   0.0151306   0.259831  -0.27107   
C  0.257087   -0.304803   5.20833   0.148152   -0.39664    0.982766  
C  0.403703    0.163577   3.93636  -0.0124833  -0.0653822 -0.45093   
C  1.59563     0.922632  -1.08975   0.361841    0.433252  -0.656133  
C  1.69232     1.44751   -2.35627   0.0600171  -0.34488   -0.77773   
H  0.492683   -0.185562  -6.11204  -0.328256   -0.286282  -0.081422  
H  2.18859    -0.525771  -5.67265  -0.654177    0.935862   0.23024   
H  1.74136     0.850639  -6.72209   0.204741    0.0397862 -0.0930662 
H  1.17639     2.86495   -6.06144  -0.0214249  -0.24881   -0.0955286 
H -0.0410741   2.87867   -4.78569   0.121926   -0.0921034  0.10642   
H  1.68278     3.18849   -4.44421   0.225861    0.670023   0.491254  
H  0.111055   -1.06612   -4.00275   0.195493    0.0827383  0.0792226 
H  0.00712223 -1.95561   -1.80137  -0.12212    -0.433476   0.126207  
H  0.617857   -1.58168    0.716906 -0.288055   -0.572275   0.709255  
H  1.83514     1.04349    1.61617  -0.00660799  0.669368  -0.318678  
H  3.24951    -1.43899    3.07111  -0.152165   -0.0578055  0.017888  
H  3.02518    -2.27567    5.42405  -0.238463    0.327437  -0.301426  
H -0.567844   -0.0324408  5.86275   0.133191    0.0670818 -0.271798  
H -0.329424    0.831185   3.51765  -0.0970637   0.102075  -0.0302669 
H  2.02722     1.49222   -0.254407 -0.290825   -0.294328  -0.62057   
H  2.24522     2.37012   -2.50792  -0.294364   -0.0700272  0.00472648
36
Energy=-233.009021329 Properties=species:S:1:pos:R:3:forces:R:3
C  5.61493  -0.479959   3.54271    0.181667   -0.675746    0.213799 
N  4.99765   0.7197     3.06522   -0.503991    0.00309077  0.224675 
C  5.54164   2.00893    3.41457   -0.290716   -0.141679   -0.0984536
C  4.00834   0.623611   2.13714   -1.35784     0.564486   -1.29136  
C  4.01646  -0.371133   1.13989    0.68988     0.0590317   0.795683 
C  3.01555  -0.511747   0.222937  -0.801997    0.354305   -0.566508 
C  1.94673   0.382154   0.157823   0.69816     0.367024    1.76474  
C  0.791672  0.357308  -0.688643  -1.56429    -1.264      -1.71144  
C -0.212815 -0.54277   -0.736936   0.833235    0.832197    1.38324  
C -1.40289  -0.58016   -1.57436    0.131239    0.395754   -1.62137  
C -2.70215  -0.145818  -1.31972    0.404828    0.18894     0.82487  
C -3.71124  -0.265364  -2.2529    -0.327116   -0.123537   -0.2689   
C -3.4195   -0.858145  -3.47263    0.627102    0.0251707   0.235045 
N -4.46261  -1.0413    -4.42974   -0.338533   -0.524753   -0.868758 
O -5.06044  -0.0643748 -4.82099   -0.0808232   0.322642    0.291649 
O -4.67977  -2.16812   -4.84295    0.345882    0.219288    0.323893 
C -2.1063   -1.25087   -3.78138   -1.20905    -0.217193   -0.646929 
C -1.11915  -1.08257   -2.85618   -0.0596936  -0.184943    0.304297 
C  1.9417    1.42231    1.11196   -0.199287    0.0652639  -0.0552055
C  2.92147   1.55209    2.06701    0.701309   -0.675659    0.342857 
H  6.53717  -0.702225   3.0124     0.325765   -0.184855   -0.304809 
H  4.96989  -1.40491    3.49691    0.329456    1.22127    -0.098543 
H  5.89974  -0.329541   4.58079   -0.0593638  -0.0349873   0.301667 
H  6.21632   2.39525    2.65252    0.0844125   0.016963   -0.391301 
H  4.75535   2.75904    3.57075    0.20872    -0.298337    0.0776775
H  6.13045   1.88499    4.29836    0.21312     0.0989786   0.751211 
H  4.85123  -1.06336    1.08461   -0.119878    0.0948588   0.132437 
H  3.11097  -1.27663   -0.519782  -0.126913   -0.349461   -0.241102 
H  0.803774  1.11908   -1.44897   -0.287458    0.506668   -0.112558 
H -0.221062 -1.36147   -0.0423461  0.203489   -0.254042    0.516734 
H -2.92071   0.304778  -0.35714    0.00533991 -0.0876323  -0.0753936
H -4.74194   0.0482768 -2.06125    0.521427   -0.0404097   0.0710111
H -1.94748  -1.69069   -4.76336    0.176753    0.0931108   0.2427   
H -0.115505 -1.40694   -3.07058    0.113577    0.0441819  -0.0933719
H  1.10357   2.13357    1.12408    0.414293   -0.368586   -0.0787706
H  2.81077   2.30464    2.84245    0.117295   -0.0474127  -0.273419 
36
Energy=-232.755034879 Properties=species:S:1:pos:R:3:forces:R:3
C -5.16841   2.24478   -3.53865    0.384047  -0.310416  -0.831215 
N -5.12582   2.02543   -2.1222    -2.34849    2.0495     0.204535 
C -6.45029   1.54328   -1.80555    0.0495684 -0.0304157  1.1615   
C -4.0344    1.42215   -1.53125    0.538966  -1.50577    0.775813 
C -3.34802   2.02681   -0.452314  -0.717075  -0.335058  -0.339418 
C -2.28733   1.38692    0.139947  -0.176907  -0.466811  -0.115796 
C -1.93447   0.0931595 -0.251476   0.535032   0.336972   0.706384 
C -0.881855 -0.638805   0.399131   1.16552    0.027463   0.282658 
C  0.248459 -0.154173   0.976054  -1.23673   -0.707034  -0.663121 
C  1.31866  -0.906069   1.53049    1.08755   -0.546717   0.574689 
C  1.45498  -2.30113    1.59662    0.847584   0.784553   0.104938 
C  2.6347   -2.86418    2.06628   -0.913014  -0.428956  -0.305683 
C  3.65344  -2.089      2.55977    0.876308   0.892226  -0.0770446
N  4.87927  -2.72046    3.02506   -1.05196    1.36851    0.330441 
O  5.03675  -3.87454    2.74554    0.466249  -0.846301  -0.111379 
O  5.60625  -2.02133    3.7048     0.242873  -0.326605  -0.163955 
C  3.55374  -0.672241   2.53704   -0.137954  -1.61762    0.106994 
C  2.40332  -0.145544   2.03254   -0.291966  -0.178074   0.107444 
C -2.66464  -0.536289  -1.23516    0.100297  -0.582648  -0.725589 
C -3.7012    0.0838093 -1.86976    0.102796   1.29363   -0.362343 
H -4.52114   1.4841    -3.96247   -0.0115965 -0.1551    -0.937085 
H -4.734     3.20219   -3.71343    0.306137   0.867284  -0.562744 
H -6.20408   2.21393   -3.9946     1.29115   -0.0291238  0.647786 
H -7.28778   2.27195   -1.85018    0.923812  -0.0598757  0.322272 
H -6.66364   0.783427  -2.49076   -0.844305  -1.41006   -1.46903  
H -6.39634   0.996789  -0.893481  -0.347148   0.132431   1.37846  
H -3.70008   2.9237     0.0386181 -0.0610941  0.210675  -0.606265 
H -1.78907   1.83735    0.97194    0.216566   0.167028   0.225173 
H -0.962355 -1.7072     0.333104  -0.158814  -0.357635   0.026111 
H  0.475894  0.873758   0.963115  -0.248011   1.16525   -0.0132989
H  0.713303 -2.95486    1.23318   -0.750655  -0.425149  -0.301423 
H  2.69887  -3.94455    2.02601    0.283919   0.0980577  0.212555 
H  4.35001  -0.0645004  2.91335    0.194763   0.0710933  0.0935704
H  2.30394   0.909149   2.07945   -0.116436   0.787219  -0.206446 
H -2.37497  -1.50522   -1.61841    0.0477167 -0.200815   0.377368 
H -4.16967  -0.445931  -2.6914    -0.248706   0.26828    0.153131 
36
Energy=-229.785538484 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0982156 -0.462936  -5.56197  -0.935591  -1.26557    0.717567 
N  0.852839   0.191054  -4.5325    0.951526  -0.267754  -2.80129  
C  0.927886   1.55235   -5.01243   0.510651   0.706611   0.735472 
C  0.56591   -0.0582398 -3.20589  -0.770992   0.939064   1.67792  
C  1.56848   -0.466589  -2.29544  -0.661337   0.731884  -0.637324 
C  1.26133   -0.672764  -0.973153 -0.922465   0.314373   1.66324  
C -0.0197172 -0.390287  -0.492865 -4.61742    0.278594   0.510735 
C -1.07821   -0.248213   0.749177  4.06061   -1.46493    2.11739  
C -2.31159   -0.319008   1.31404   2.6351     1.67766   -2.03404  
C -2.63089   -0.0862151  2.70405  -0.163657  -1.05559    1.53797  
C -2.22628    0.812665   3.70277  -0.70309   -0.890487  -0.616698 
C -2.72854    0.693307   4.99229   0.558      0.550196  -0.364685 
C -3.55085   -0.345313   5.34913  -0.931834  -0.591876  -0.140755 
N -4.0641    -0.417989   6.709     0.230952  -1.04412   -1.35971  
O -3.69124    0.418762   7.48078  -0.0236196  0.506334   0.759836 
O -4.7905    -1.36496    6.94333  -0.0439805  0.332564   0.361049 
C -3.96991   -1.29536    4.37988   0.576011   1.10995    1.05671  
C -3.49599   -1.13067    3.11352   0.0888282  0.222972   0.266166 
C -0.971035   0.101727  -1.35884  -0.553385   0.103179  -2.35361  
C -0.710462   0.283912  -2.68572   0.739597  -0.572056  -1.1244   
H  0.272471  -1.52368   -5.41478  -0.51682   -0.42619   -0.214515 
H  0.547339  -0.165092  -6.48147   0.0733705 -0.147381  -0.756289 
H -1.00723   -0.220565  -5.58867   0.796071  -0.269423   0.0903047
H  0.787619   1.75146   -6.09641   0.495618  -0.580098   0.882362 
H  0.194958   2.0937    -4.50041  -1.81879    1.35085    0.599438 
H  1.82011    1.96652   -4.60521   1.28791    0.513685  -0.280983 
H  2.61842   -0.495631  -2.55263  -0.236488  -0.340843  -0.426856 
H  2.02885   -0.956076  -0.284672  0.324408  -0.277956   0.251637 
H -0.247462  -0.184124   1.42598  -0.139413   0.331781   1.99064  
H -3.18752   -0.24877    0.734079 -0.912107  -0.615232  -0.901239 
H -1.59904    1.63364    3.49762   0.629111   0.62373   -0.392499 
H -2.42876    1.46021    5.6958   -0.147781  -0.255168   0.186149 
H -4.61803   -2.10181    4.65297  -0.118424  -0.158073   0.126595 
H -3.75573   -1.87917    2.40872  -0.253752  -0.384287  -0.656737 
H -1.99314    0.258712  -1.0422    0.151846   0.215456  -0.208245 
H -1.53616    0.592108  -3.31691   0.361324   0.0981397 -0.261302 
36
Energy=-229.569257096 Properties=species:S:1:pos:R:3:forces:R:3
C -6.85405    0.470728  0.0795984  0.288694   1.2793    -0.560412   
N -6.08352   -0.628576  0.583662  -2.35502   -1.01399   -0.193735   
C -6.64921   -1.768    -0.109233   0.6985    -1.22377    0.252417   
C -4.70676   -0.5585    0.646804   1.84208   -0.441331  -0.687387   
C -4.00668   -0.812833  1.84931   -0.640017  -0.327421  -1.00488    
C -2.63448   -0.771239  1.87431    1.46484   -0.153378  -0.755558   
C -1.91191   -0.572314  0.695379   1.13905    2.25119   -1.81788    
C -0.477272  -0.300862  0.193503   2.23712   -0.541964   2.48136    
C  0.381411   0.721339 -0.0576651 -1.50665    2.05811    0.784292   
C  1.81576    1.16884  -0.267776   0.847071  -4.41381   -0.0224882  
C  2.78116    1.9218    0.417934  -0.971926  -1.033     -0.502618   
C  4.12993    1.62397   0.271384  -0.260132   0.647573   0.0830464  
C  4.56129    0.66073  -0.605177  -0.180549  -1.13778   -0.542361   
N  5.98079    0.36153  -0.721563  -0.938143   0.558826  -0.833442   
O  6.59363    0.254291  0.30203    0.652297  -0.129332   0.546024   
O  6.42231    0.307683 -1.85359    0.0360195 -0.259501   0.383047   
C  3.62404   -0.112689 -1.34073    1.17945    1.27472    0.423222   
C  2.30617    0.171807 -1.14663    0.857423   0.381853  -0.448457   
C -2.59024   -0.422659 -0.493935  -1.10312    0.377959  -0.742501   
C -3.95355   -0.422318 -0.549402  -0.999526   0.320814   0.827431   
H -6.17909    1.01388  -0.573571  -0.366958   0.75641   -0.608382   
H -7.09243    1.08636   0.916297  -0.416557   0.826014   0.578377   
H -7.80815    0.178384 -0.454897   1.30964    0.631153   0.651194   
H -6.10762   -2.26524  -0.94215   -0.104832   0.748241   0.177284   
H -6.76255   -2.47466   0.652464   0.117378  -1.98583    1.18171    
H -7.66319   -1.52979  -0.329549  -0.440057  -0.188642  -0.822838   
H -4.49025   -1.18223   2.74322   -0.34765    0.493338  -0.125502   
H -2.11015   -0.990014  2.78016    0.210864   0.0990613  0.403581   
H -0.0402791 -1.27626   0.293228   0.985023  -0.605045   0.0722563  
H  0.0339548  1.68439  -0.303313  -2.36629    1.3969     0.485553   
H  2.5198     2.67394   1.1075    -0.436637   0.611914   0.633725   
H  4.81615    2.19837   0.881388   0.149919  -0.139569  -0.218142   
H  3.95682   -0.870524 -2.01893    0.146503  -0.178986  -0.124482   
H  1.61259   -0.360227 -1.74691   -0.567707  -0.508915  -0.173865   
H -2.07022   -0.190045 -1.41321    0.144811  -0.239563   0.000233004
H -4.41215   -0.2124   -1.50898   -0.304938  -0.191543   0.220189   
36
Energy=-229.852402791 Properties=species:S:1:pos:R:3:forces:R:3
C -4.6514     1.7962     -4.43417  -0.0123892  -0.115889  -0.157103 
N -3.61269    2.35534    -3.61867   0.405606    2.09893   -0.903794 
C -4.23403    3.42761    -2.87085   0.881653    0.386542   0.34549  
C -2.75775    1.54135    -2.90394   0.685415   -0.967267   1.60055  
C -1.35328    1.64395    -3.03725  -1.12118    -0.0466204  0.0389957
C -0.52585    0.845631   -2.28669   0.45769    -0.74701    1.62366  
C -1.05665   -0.00740921 -1.31606  -1.76917     0.740995   4.38631  
C -0.742937  -0.654323    0.18807   3.90367     0.0491719 -2.55607  
C -0.739863  -0.707034    1.54547  -0.792464    0.923932  -2.70323  
C  0.133106  -1.44661     2.38834   1.04025    -0.956336   0.829533 
C  1.13      -2.35472     2.00016  -0.157277    0.716091   1.00532  
C  2.00557   -2.87381     2.94529  -0.150142   -0.330023  -0.748289 
C  1.86891   -2.59289     4.28121  -0.365425    0.54767    0.61268  
N  2.81426   -3.16938     5.226    -0.400479    1.33457    0.0372067
O  2.75482   -4.34747     5.43434   0.225464   -0.61283    0.0290884
O  3.54877   -2.36244     5.76326   0.00404702 -0.434987   0.0271175
C  0.860093  -1.69804     4.7275    1.27973    -1.16523   -0.633169 
C  0.0416959 -1.17068     3.77486  -0.237318   -0.220835  -0.524396 
C -2.4191    -0.036347   -1.11631  -1.8032     -0.177881  -1.13307  
C -3.27265    0.716374   -1.86902  -0.136055   -0.0222383 -1.61481  
H -5.4511     1.57108    -3.7363   -1.02291    -0.292533  -0.36943  
H -4.27746    0.882205   -4.83502   0.129914   -0.703884  -0.581942 
H -5.00862    2.45836    -5.27998   0.544896   -0.467273   1.10088  
H -3.64074    3.96916    -2.10334  -0.181024   -0.917249  -0.419669 
H -4.48497    4.11897    -3.61345  -0.218202    1.70579   -1.21812  
H -5.19607    3.11594    -2.53802  -0.825053   -0.408589   1.32761  
H -0.873447   2.42716    -3.60795  -0.368561   -0.259539  -0.442123 
H  0.535202   0.946091   -2.3729    0.453596    0.0820081 -0.0293852
H  0.0372428 -1.19677    -0.311307  1.01864    -1.61435    0.944366 
H -1.38007   -0.101185    2.12133  -0.996204    0.800677   0.292926 
H  1.29185   -2.61247     0.991743 -0.040823   -0.135477  -0.906898 
H  2.79296   -3.51443     2.56771  -0.0117816  -0.0692028  0.317047 
H  0.756129  -1.47017     5.76783  -0.0149227   0.0422312  0.215973 
H -0.752054  -0.557039    4.11817  -0.526554    0.620209   0.119423 
H -2.87267   -0.738292   -0.429913  0.0883374   0.18861    0.264648 
H -4.33519    0.572743   -1.70918   0.0322169   0.427809  -0.177322 
36
Energy=-232.660776892 Properties=species:S:1:pos:R:3:forces:R:3
C  1.19642   -0.866399  -5.28345   0.850967  -0.805455   0.46625  
N  0.948625   0.245852  -4.41214   2.28902    0.918372  -0.467253 
C  0.463083   1.31533   -5.25348   0.0795989  0.497402   0.556658 
C  0.33054    0.0387887 -3.19581  -1.48399    0.278883   1.10535  
C  0.916936   0.472422  -1.98382  -0.265119   0.0102456 -0.675276 
C  0.262437   0.285059  -0.791422 -0.383203   0.129878  -0.350225 
C -1.02872   -0.247859  -0.77012  -0.239828   1.56777    1.47089  
C -1.85028   -0.115708   0.435189  0.615633  -1.3864     0.582224 
C -1.52221    0.326059   1.67718  -0.355481  -0.516422  -1.37314  
C -2.23729    0.120713   2.88761  -0.660676  -0.0378635  1.10768  
C -3.46472   -0.537515   3.05876   0.806161   0.152407   0.85966  
C -3.95346   -0.778787   4.33637  -0.482424  -0.107043  -0.922573 
C -3.30916   -0.307716   5.45227   0.96923    0.490844   0.875361 
N -3.85166   -0.560827   6.77934  -0.256167  -0.543823  -1.77173  
O -3.11424   -0.415076   7.71197   0.25704    0.239246   0.893162 
O -4.99337   -0.979557   6.80139   0.0508182  0.167359   0.471961 
C -2.07542    0.385593   5.33037  -1.42458   -0.731646  -0.122149 
C -1.59769    0.571845   4.06843  -0.227258   0.111758  -0.26666  
C -1.6408    -0.579564  -1.95853  -0.564481  -0.891532  -0.246652 
C -1.00572   -0.440542  -3.15814   1.35563   -0.432825  -0.105248 
H  1.63139   -0.413545  -6.16829   0.456557  -0.541554  -0.114969 
H  0.24209   -1.26781   -5.53645  -0.797375  -1.03404   -0.611765 
H  1.85264   -1.69108   -4.87024  -0.617578   1.0946    -0.21954  
H  1.21163    2.03703   -5.64482  -0.209082  -0.394363   0.739446 
H  0.0158899  0.854692  -6.07825  -0.739608  -0.534519  -1.88717  
H -0.377037   1.7705    -4.78396  -0.296513   1.12453    0.714919 
H  1.81001    1.08115   -1.9486    0.228365  -0.454625  -0.419891 
H  0.698998   0.638398   0.118482  0.181035   0.0443868  0.256818 
H -2.73063   -0.725793   0.363908 -0.635035   0.137444  -0.0521454
H -0.608184   0.814004   1.86426   0.978088   0.609203  -0.217549 
H -4.01027   -0.92691    2.24618  -0.364619  -0.229284  -0.80029  
H -4.87073   -1.35129    4.39793   0.0424912  0.145718   0.342922 
H -1.56602    0.74694    6.19924   0.0579533  0.063322   0.209588 
H -0.712278   1.1481     3.97663   0.75662    0.26529   -0.197757 
H -2.60683   -1.06539   -1.97784  -0.240576   0.310206   0.257667 
H -1.52192   -0.804446  -4.0392    0.268395   0.282531  -0.088573 
36
Energy=-229.97111476 Properties=species:S:1:pos:R:3:forces:R:3
C -5.4324   -0.889005  -3.78569   0.0687     -0.613267   -0.214953  
N -4.6652    0.300556  -3.55507  -1.41823     0.431209   -2.9606    
C -5.66362   1.29327   -3.2306    0.65161     0.859939   -0.172758  
C -3.48897   0.251963  -2.83502   0.753015    0.62845     1.63714   
C -2.27542   0.74967   -3.36454  -0.972318    0.00680882  0.548979  
C -1.12754   0.721163  -2.61164   1.04857     0.138152    1.60504   
C -1.16415   0.289887  -1.2834   -0.945678   -2.20997     4.05999   
C -0.42644   0.0565692  0.158347  3.61081     1.81153    -3.1982    
C -0.209178 -0.615277   1.31884  -1.09254     0.389902   -2.23705   
C  0.926197 -0.586305   2.17705   0.915992    1.00017     1.01094   
C  2.18176  -0.0270727  1.89425  -0.503539   -0.117702    1.07061   
C  3.1237    0.116897   2.90488   0.114551    0.141924   -0.919012  
C  2.89641  -0.359524   4.17122  -0.548577   -0.498798    0.955767  
N  3.91907  -0.207463   5.1962   -0.908436    1.02831    -0.985517  
O  4.00304  -1.05736    6.03611   0.229981   -0.489869    0.561046  
O  4.5477    0.831936   5.13456   0.337814   -0.323388    0.193485  
C  1.65012  -0.955614   4.50148   1.54492     0.433767   -0.639674  
C  0.728774 -1.04631    3.50233   0.0296279  -0.173821   -0.499235  
C -2.36504  -0.102539  -0.734896 -2.2004     -0.817577   -0.59517   
C -3.51749  -0.12125   -1.4651   -0.562816   -0.294757   -1.34763   
H -6.24717  -0.822081  -3.07232  -0.691184   -0.764682   -0.115094  
H -4.81359  -1.71641   -3.5242    0.310384   -1.01779    -0.0508979 
H -5.81271  -1.02453   -4.84326   0.434162    0.447186    1.05876   
H -6.58705   1.33222   -3.84712   1.14522    -0.123159   -0.090107  
H -5.95739   1.1177    -2.24303  -1.14742    -0.456003    2.02386   
H -5.16108   2.22735   -3.13905   0.192941    1.23341    -0.624076  
H -2.22098   1.29098   -4.2991   -0.269187   -0.509159   -0.16961   
H -0.219133  1.12269   -3.00778   0.422598    0.0487232  -0.254159  
H  0.32048   0.774222  -0.123419  1.64138     0.474589    1.03981   
H -0.946888 -1.23599    1.74196  -1.06253    -0.930599    0.00665287
H  2.42194   0.360549   0.944722  0.0267508   0.227226   -0.895175  
H  4.04446   0.618298   2.63336   0.0783459  -0.155889    0.322862  
H  1.46644  -1.32059    5.49045   0.00551028 -0.0719094   0.216336  
H -0.173891 -1.5523     3.73391  -0.827511   -0.15876     0.114416  
H -2.42     -0.514927   0.26336  -0.223517    0.206252   -0.100415  
H -4.40273  -0.52471   -0.98683  -0.188988    0.219553   -0.356349  
36
Energy=-230.509098241 Properties=species:S:1:pos:R:3:forces:R:3
C  3.95398   0.191738  2.71065   -0.311661  -0.502124   0.865132   
N  3.50253   0.38425   1.36328    2.7301     1.35316   -0.44704    
C  4.50933  -0.278481  0.56697   -0.333349   0.340272  -1.09873    
C  2.1719    0.226134  1.03343   -1.1107    -1.12259   -0.876238   
C  1.4499    1.24019   0.361701   0.603292  -0.519483   0.0885606  
C  0.136603  1.04128   0.013891   0.26902   -0.467342  -0.0285348  
C -0.472744 -0.196578  0.232877  -0.489136   0.761653  -1.37117    
C -1.78021  -0.469437 -0.315276  -2.18985    0.399202   0.303219   
C -2.73017   0.41432  -0.717591  -0.5406     3.94209    1.12577    
C -4.24206   0.669721 -0.853686   0.715728  -4.8818    -0.729156   
C -5.27318   1.57676  -1.14218    1.39975   -0.878384  -0.0279685  
C -6.51295   1.11153  -1.56155    0.21965    0.560044   0.252152   
C -6.79491  -0.229977 -1.61752    0.35464   -1.16964   -0.292225   
N -8.09879  -0.683154 -2.07855    0.709074  -0.063811   1.27873    
O -8.55915  -0.119507 -3.02997   -0.540176   0.22196   -0.66272    
O -8.62418  -1.55579  -1.41387    0.0391757  0.049402  -0.447742   
C -5.79184  -1.18815  -1.31186   -1.3715     0.957814  -0.0509881  
C -4.57263  -0.704881 -0.943931  -1.92791   -0.377928   0.035237   
C  0.259013 -1.21769   0.797556  -0.298519  -0.707263   0.626089   
C  1.55463  -1.04342   1.18833    0.337332   1.18819    0.696378   
H  3.18301  -0.405611  3.18604    0.16447   -0.361973   0.821752   
H  3.97266   1.15491   3.16655    0.202671   0.735633   0.766056   
H  4.97435  -0.288837  2.80732   -1.31109    0.502815  -0.168423   
H  5.53157   0.156621  0.560307  -0.96984    0.295095  -0.0531395  
H  4.58978  -1.25346   0.934872   0.614861  -2.00824    0.773063   
H  4.10274  -0.450686 -0.401771   0.0903334  0.489261  -1.33956    
H  1.91758   2.13408  -0.0276669  0.270241   0.0209787  0.589649   
H -0.396143  1.80146  -0.516831  -0.163766   0.244142  -0.104686   
H -2.09474  -1.49001  -0.206599   0.171003  -0.581592   0.0353657  
H -2.55055   1.45175  -0.721502   2.38783    1.4528     0.000384143
H -5.12489   2.61941  -1.1215     0.30396    0.962546   0.090542   
H -7.24066   1.86618  -1.83335   -0.131426  -0.262499   0.0476056  
H -6.00594  -2.23532  -1.36271   -0.155463  -0.247365  -0.0673433  
H -3.84721  -1.4208   -0.651218   0.181104  -0.458737  -0.0609512  
H -0.198641 -2.16361   1.05324   -0.186499  -0.104136  -0.400853   
H  2.03403  -1.86828   1.70306    0.267253   0.237847  -0.168228   
36
Energy=-231.225491559 Properties=species:S:1:pos:R:3:forces:R:3
C  1.13694    2.80232  -4.31229   1.20916     0.300889   0.946642 
N -0.199362   2.97102  -3.81882   0.407099    1.46882   -1.19104  
C -1.03045    2.79258  -4.99166  -0.830802   -0.113873   0.540322 
C -0.58873    2.32773  -2.6617   -1.13262    -1.45708    1.05292  
C -1.13779    3.03783  -1.5685   -0.0442718  -0.518705  -1.08947  
C -1.54997    2.36733  -0.44341  -0.554144   -1.34354    0.708574 
C -1.52095    0.971258 -0.402344  1.73232    -2.31022    0.717335 
C -1.70133   -0.199264  0.583222 -1.28768     2.09385    2.05318  
C -0.999196  -0.938124  1.48123  -0.222153    1.72841   -1.2595   
C -1.42586   -1.67222   2.6302   -1.30814    -1.60598    0.219309 
C -2.62105   -1.48967   3.34249   0.722335   -0.966737  -0.28925  
C -3.03754   -2.44512   4.26064  -0.326548    0.636526   0.0304195
C -2.26159   -3.53499   4.56452   0.899165   -0.800786  -0.473239 
N -2.72937   -4.52806   5.52014   0.678367    1.04725    0.318229 
O -3.71132   -5.14329   5.21668  -0.548497   -0.53601    0.0169234
O -2.11342   -4.59324   6.56689  -0.197199   -0.297288  -0.38364  
C -1.0315    -3.75198   3.88817  -1.39038     0.576115   1.01504  
C -0.667114  -2.82148   2.96254   0.050044    0.629731   0.0514608
C -1.07854    0.273471 -1.50433   0.766024   -0.160546  -1.11354  
C -0.627727   0.908615 -2.62462   0.580036    1.19291   -0.272845 
H  1.14352    3.35776  -5.24431   0.836506    0.168856   0.148885 
H  1.24794    1.76484  -4.52956   0.843535   -1.06958   -0.388812 
H  1.97185    3.13256  -3.62284  -1.09733    -0.222631  -0.552717 
H -1.41168    1.79167  -5.28691   0.733282    0.209157   0.233383 
H -1.86144    3.39485  -4.79386  -2.05199     0.69744    0.356308 
H -0.562124   3.33094  -5.78177   0.334423   -0.218976  -0.957299 
H -1.38685    4.08903  -1.61685   0.590022    0.0134113 -0.189642 
H -1.98821    2.90687   0.369121 -0.00654426  0.226355   0.407585 
H -2.77092   -0.243288  0.662958 -0.775234   -0.446723   0.562521 
H  0.0427284 -1.06342   1.39618   1.32669     0.498261  -0.452709 
H -3.26544   -0.67718   3.15769  -0.398631    0.790035  -0.288055 
H -4.00173   -2.27576   4.72388   0.131125   -0.231205   0.184703 
H -0.427923  -4.60549   4.11671   0.122434   -0.17692    0.0510036
H  0.28263   -2.9503    2.50883   0.591628   -0.108593  -0.602435 
H -0.968643  -0.802194 -1.48271  -0.286359   -0.0566528  0.0593399
H -0.215812   0.291062 -3.41464  -0.0956729   0.364028  -0.169885 
36
Energy=-231.643750488 Properties=species:S:1:pos:R:3:forces:R:3
C -6.47065  -0.504526  -2.11605    0.190573   0.245031  -0.569214  
N -6.06237  -0.418823  -0.743985  -1.70703    0.274876   0.308428  
C -6.7608   -1.50751   -0.0920585  0.141343  -0.124051   1.03848   
C -4.73302  -0.260189  -0.409283   1.80849   -0.587553   0.610027  
C -4.29984   0.799766   0.42118   -0.560313  -0.928766  -0.192009  
C -2.97587   0.912259   0.767234   0.843674  -0.69411    0.0745883 
C -2.05923  -0.0695569  0.383362   0.652484   0.719436  -0.680001  
C -0.591379 -0.122371   0.499402   1.28117    1.43694    0.677462  
C  0.402509  0.676713   0.0314629 -1.76839   -2.9146    -0.771073  
C  1.83886   0.451346   0.128059   1.31969    0.616217   1.65255   
C  2.77197  -0.563225  -0.134807  -0.826156   1.33796    0.190527  
C  4.11122  -0.377255   0.183292  -0.170546  -0.402523  -0.249862  
C  4.5439    0.747767   0.838556  -0.365801   0.789832   0.275312  
N  5.9568    0.884931   1.16111   -0.481809   0.651579  -0.96906   
O  6.29755   0.709633   2.296      0.296765  -0.14071    0.458026  
O  6.65373   1.23782    0.228867   0.103047  -0.280747   0.406617  
C  3.63368   1.79327    1.14849    1.26201   -1.35991   -0.273877  
C  2.334     1.60307    0.787846   0.351636  -0.361296  -0.105145  
C -2.4981   -1.15468   -0.342511  -0.036715  -0.529465  -0.621207  
C -3.79913  -1.27951   -0.734252  -0.873226   0.972719  -0.275184  
H -6.2963   -1.54102   -2.3853    -0.313508  -0.286331  -1.02027   
H -5.80912   0.112903  -2.67913    0.306528   0.62342   -0.763856  
H -7.53963  -0.193441  -2.32089    1.12769   -0.32973    0.553113  
H -6.21439  -2.23141    0.549605   0.12407    0.447232  -0.776765  
H -7.44662  -1.0082     0.518483  -1.25157    0.62279    1.77108   
H -7.40543  -1.96019   -0.808277  -0.0703746 -1.13431   -0.456087  
H -4.98451   1.46713    0.926382  -0.242601   0.0463537 -0.598771  
H -2.65887   1.70055    1.41644    0.174692   0.366844   0.11556   
H -0.300695 -0.885267   1.1964     0.309408  -0.453436   0.186229  
H  0.236611  1.35987   -0.752321  -0.706347   1.11819   -0.444998  
H  2.50854  -1.45099   -0.63682   -0.457708  -0.758941  -0.385372  
H  4.78749  -1.17109   -0.108988   0.134156   0.165581   0.202938  
H  3.96944   2.67577    1.65195    0.090672   0.179724   0.143885  
H  1.64557   2.35453    1.08078   -0.55817    0.558316  -0.00243539
H -1.80682  -1.89403   -0.7234     0.213763  -0.0374512  0.313476  
H -4.04706  -2.11738   -1.37587   -0.341606   0.150888   0.17689   
36
Energy=-228.881922454 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0820418   2.47888      4.98024   0.424334  -0.427814   0.218947 
N -1.15713     2.52617      4.25986  -0.698211   0.977342   3.25276  
C -1.3775      3.94129      4.06807  -0.997403  -0.0396185 -0.262986 
C -1.40781     1.64601      3.22698  -0.267264  -0.0337753 -1.90039  
C -2.56347     0.830488     3.21299   0.661702   0.952992  -0.182467 
C -2.80559    -0.0101074    2.15466   0.015662  -0.561952  -1.87949  
C -1.96624    -0.000254156  1.03799   3.7254     0.0655844 -2.5979   
C -1.59968    -0.557476    -0.440715 -3.84792   -2.86855   -0.0641014
C -0.713668   -1.04914     -1.34546   0.924436   0.0923613  2.33631  
C -0.571109   -1.88462     -2.57386  -3.70743    0.41551   -1.05521  
C -0.518674   -3.27072     -2.78633  -0.463364   1.36597    0.0589407
C -0.966776   -3.80892     -3.98587   0.568174  -0.287818   0.217655 
C -1.38191    -3.00954     -5.02072  -0.480579   1.16519   -0.25293  
N -1.85968    -3.60056     -6.26197   1.15298    0.235517   0.237927 
O -2.87759    -4.22888     -6.19954  -0.619814  -0.385333  -0.24229  
O -1.14319    -3.4535      -7.23374  -0.498333   0.0331978  0.194071 
C -1.43054    -1.59865     -4.86363   0.576206  -1.75171   -0.380486 
C -1.02509    -1.10009     -3.66261   0.504603  -0.259057  -0.188523 
C -0.895094    0.865021     1.00739   1.35979    1.25561    1.37247  
C -0.604481    1.68742      2.05663  -0.0102463  0.0830583  1.4726   
H  0.716072    3.19574      4.46902   0.938388   0.214373   0.438586 
H  0.487176    1.50264      4.84343   0.591637  -0.825817   0.243214 
H  0.00699034  2.70205      6.0875   -0.212708  -0.10678   -1.24686  
H -1.10137     4.63653      4.88948  -0.506912  -1.03954   -0.216531 
H -0.827514    4.22327      3.22521   1.51016    0.977302  -1.55632  
H -2.37611     4.05604      3.71729  -1.27306    0.454792   0.344953 
H -3.36027     0.929        3.93741   0.47643   -0.080008   0.354514 
H -3.69406    -0.604817     2.13763  -0.31616   -0.370919   0.0848322
H -2.63928    -0.706276    -0.662967 -0.834112  -0.993682  -1.44261  
H  0.315055   -0.834322    -1.28128   1.71475    0.733461   1.54562  
H -0.212973   -3.94209     -2.03444   0.244464  -0.438003   0.821167 
H -0.96247    -4.88959     -4.05706  -0.0262437  0.109703  -0.263398 
H -1.76185    -0.972805    -5.66585  -0.0904252  0.121565  -0.18175  
H -0.998245   -0.0439009   -3.57209  -0.216222   0.755114   0.315822 
H -0.17995     0.847157     0.196314 -0.109882   0.251716   0.0656543
H  0.304024    2.27519      1.99097  -0.212816   0.210021   0.338184 
36
Energy=-233.523351525 Properties=species:S:1:pos:R:3:forces:R:3
C -1.92876   -0.905992   4.56584  -0.618523   -0.0394185  0.485842 
N -0.678239  -0.16956    4.50148  -1.84166    -0.730034   0.837601 
C -0.369873   0.610851   5.66929  -0.538468    0.0281503  0.435175 
C -0.0926501 -0.0562002  3.29139   0.245759    1.16813   -0.300183 
C -0.0975046 -1.06298    2.34055   0.220562   -1.40726   -0.962365 
C  0.47085   -0.928251   1.07903  -0.472906    0.719615   0.942238 
C  1.0772     0.269982   0.711156 -0.220226    0.503178   0.583474 
C  1.62304    0.532463  -0.579512  1.21091    -0.281093  -0.516747 
C  1.98821   -0.395854  -1.49004  -0.0523235   0.981223  -0.958288 
C  2.5149    -0.148445  -2.83628  -0.225994    1.17948    0.186145 
C  2.61225    1.12261   -3.4539    0.00757489 -0.0655655 -0.755177 
C  3.09905    1.28387   -4.75663  -0.0357926  -1.58846    1.08083  
C  3.48322    0.139626  -5.47898   0.0643798   0.370141   0.238989 
N  4.06864    0.307641  -6.78042  -0.420456   -1.35817    0.372191 
O  4.19576    1.41662   -7.22221   0.159931    0.827085  -0.312868 
O  4.38395   -0.720668  -7.36023   0.0860425   0.279385  -0.0724062
C  3.32868   -1.13683   -4.9339   -0.0421025   0.513915   0.216955 
C  2.88432   -1.2152    -3.63198  -0.138102   -2.06491    0.213071 
C  1.07007    1.29792    1.6651   -0.432039    0.519213   1.40813  
C  0.44974    1.17829    2.92567   1.05034     0.0660819 -1.6443   
H -2.68225   -0.393858   5.2123    0.651894   -0.0774967 -0.325913 
H -1.83948   -1.91832    4.97099   0.278156   -0.0293565  0.0532524
H -2.39362   -0.993848   3.58323   0.191512    0.0639484 -0.0817748
H  0.396098   1.33326    5.42906  -0.0916628   0.32238    0.176813 
H -1.27201    1.06964    6.19448   0.916405   -0.230414  -1.06103  
H  0.0504997 -0.062787   6.40422   0.244649   -0.304333   0.449761 
H -0.487162  -2.05952    2.55182  -0.128645    0.394795   0.224446 
H  0.351802  -1.68444    0.348464  0.0156285  -0.705939  -0.286155 
H  2.00067    1.52293   -0.758229 -0.331645    0.47132    0.0259198
H  1.79194   -1.40925   -1.2829   -0.15294    -1.03852    0.121443 
H  2.20405    1.98121   -2.96326   0.101893    0.323465   0.284154 
H  3.2506     2.21757   -5.23215  -0.128774    0.71917   -0.0968938
H  3.54514   -2.0206    -5.515     0.0844797   0.116279   0.0422461
H  2.75069   -2.21798   -3.17644   0.214395    0.550514  -0.436803 
H  1.55413    2.24416    1.43865  -0.183254   -0.108408  -0.114715 
H  0.34736    2.01464    3.61154   0.311008   -0.0880928 -0.453062 
36
Energy=-231.11245662 Properties=species:S:1:pos:R:3:forces:R:3
C -2.12821    4.25119    -2.05509    0.386212   0.261913  -0.593286 
N -2.15949    3.49982    -0.812102  -0.659653   1.83916   -1.59871  
C -2.69459    4.23409     0.302582  -0.249758   0.664929   0.0362452
C -1.44967    2.35411    -0.752233   0.744887   0.070734   0.812807 
C -1.31997    1.47671    -1.81576   -0.307771  -1.37877   -0.940038 
C -0.553947   0.31777    -1.76395    0.661659   0.367653   0.649615 
C  0.142491  -0.00709428 -0.602839   4.01597    1.65682    2.53302  
C  1.55375   -0.694018   -0.324274  -2.15014   -1.89092   -2.27648  
C  2.63572   -0.771852    0.480372  -0.383159   0.79193    2.15729  
C  3.56725   -1.84879     0.940965  -0.062364  -0.350907  -1.91792  
C  4.48505   -2.01927     2.00638    0.0660736  0.306836  -0.399159 
C  5.32078   -3.13864     2.09937   -1.53681    0.196623  -1.34625  
C  5.25725   -4.11309     1.08692   -0.110599   0.219688   0.45531  
N  6.04451   -5.30714     1.22539   -0.466117   0.249818  -1.36335  
O  6.68932   -5.46555     2.22554    0.42564   -0.144946   0.75592  
O  6.01074   -6.08119     0.280552   0.0931748 -0.0408641  0.310165 
C  4.42236   -3.9429     -0.0195728  0.0256976  0.125589   0.400448 
C  3.59778   -2.83898    -0.0214203 -0.344361  -1.16033   -1.76174  
C  0.0271504  0.887067    0.471358  -1.41786    2.01137    0.790551 
C -0.709039   2.08764     0.402048   0.541699  -1.81086    0.374704 
H -1.18666    4.84292    -2.16122   -0.318079  -0.305034   0.260246 
H -2.94023    4.97338    -2.18151   -0.100576  -0.325451   0.379531 
H -2.15611    3.5834     -2.91683   -0.0799439  0.0453997  0.0962979
H -2.2043     3.91169     1.2092     0.0295365  0.454519   0.29982  
H -2.71153    5.3675      0.179018   0.627852  -1.45171    0.0704476
H -3.73773    3.96169     0.393496  -0.597895  -0.109532   0.153014 
H -1.87601    1.60455    -2.7453     0.137628   0.17574    0.31949  
H -0.398662  -0.267324   -2.63186   -0.0970705 -0.430564  -0.723996 
H  1.49722   -1.44625    -1.09011    0.362174  -1.1185    -0.325353 
H  2.83394    0.0270315   1.1368    -0.365664   1.48729    0.97201  
H  4.63233   -1.22608     2.70901   -0.1554     0.243741   0.43449  
H  5.97227   -3.33875     2.90957    0.38428    0.226193   0.5841   
H  4.43122   -4.64736    -0.837638   0.0129535 -0.0374144  0.133651 
H  2.92665   -2.67951    -0.890379   0.631692  -0.435638   0.578727 
H  0.528483   0.666501    1.40996    0.0817151  0.124959  -0.292449 
H -0.698803   2.82944     1.19577    0.174368  -0.529461  -0.0191623
36
Energy=-233.347767355 Properties=species:S:1:pos:R:3:forces:R:3
C  1.0534     0.104303 -5.7114   -0.189004     1.22793     0.112448 
N  2.05244   -0.484263 -4.83565  -0.529446     0.705812   -1.78091  
C  2.99693   -1.35869  -5.47851  -0.856201    -1.19009    -0.0691524
C  1.85041   -0.393213 -3.50488  -0.12277     -0.925844    0.732728 
C  1.31532    0.724019 -2.88583  -0.308301     1.40552     0.811952 
C  1.06986    0.799189 -1.51956   0.181345    -0.868986   -0.620147 
C  1.3541    -0.288899 -0.69857   0.362573    -0.970959   -0.651559 
C  1.14055   -0.395465  0.70988   0.535021     0.816541    1.45395  
C  1.20049    0.645644  1.56818  -0.20659     -0.533932    0.751216 
C  0.962575   0.667777  3.01837  -0.145584    -1.6484      0.170726 
C  1.1234    -0.447922  3.87621  -0.583177     0.0816737   0.518707 
C  0.767342  -0.406034  5.22955   0.000121052  1.44291    -1.19224  
C  0.212434   0.779731  5.74403   0.269156    -0.334262   -0.147407 
N -0.0729317  0.855348  7.15029  -0.259149     1.17364    -0.687697 
O -0.125354  -0.159003  7.79023   0.0667551   -0.729783    0.456549 
O -0.259976   1.97789   7.5952    0.0258419   -0.274135    0.0907239
C -0.0344988  1.87446   4.91281   0.375902    -0.480835    0.0113059
C  0.381449   1.77602   3.60289  -0.491513     1.83349    -0.828396 
C  1.88091   -1.42841  -1.32364   0.341868    -0.713302   -1.44658  
C  2.08288   -1.52256  -2.71594  -0.0119943    0.233725    1.76954  
H  0.650433   1.05013  -5.27439   0.357725    -0.713216   -0.257108 
H  0.176565  -0.517305 -5.91555   0.142531    -0.390144    0.192617 
H  1.48035    0.382806 -6.6755    0.148969    -0.0524261   0.0332208
H  4.01177   -1.02466  -5.32099   0.308142    -0.193991    0.406568 
H  2.84444   -2.46287  -5.23833   0.409067     1.1802     -0.0116914
H  2.80268   -1.2891   -6.5406    0.0746173   -0.00927547 -0.307144 
H  1.11993    1.65039  -3.42734   0.0186612   -0.394254   -0.0772179
H  0.563515   1.63115  -1.10584  -0.157599     0.752276    0.196978 
H  1.11411   -1.36701   1.16919  -0.306776    -0.409315   -0.264742 
H  1.3961     1.60567   1.18284  -0.0428814    1.06367    -0.519697 
H  1.42255   -1.39016   3.46726   0.406737    -0.230181   -0.100588 
H  0.930699  -1.19154   5.92034   0.115268    -0.705253    0.192833 
H -0.534955   2.75537   5.2858    0.110168    -0.0716514   0.0310058
H  0.194677   2.63124   2.92124   0.071778    -0.427704    0.58095  
H  2.14591   -2.2955   -0.724559 -0.206254     0.114587   -0.0389468
H  2.3808    -2.44583  -3.20501   0.0949924    0.235972    0.487211 
36
Energy=-231.330767898 Properties=species:S:1:pos:R:3:forces:R:3
C  6.10181    1.97445    2.51747  -0.234335   1.1802    -0.384167 
N  4.921      1.23696    2.93362   1.68535    1.87486    0.688843 
C  5.12145    0.457558   4.12769  -1.14504   -1.31475   -0.341046 
C  3.88924    1.16222    2.06761  -0.450019  -1.06938   -0.347719 
C  3.4964     2.2099     1.25166  -0.818049   1.14122   -0.546186 
C  2.45925    2.11653    0.330674 -0.0849317 -1.18114   -0.450678 
C  1.76148    0.92052    0.184331 -0.582057  -4.27785   -0.148532 
C  0.909865   0.0684194 -0.823202 -0.988958   2.78901   -0.924545 
C -0.0997545 -0.822422  -0.717125  0.879346   0.196209   0.37524  
C -1.22849   -1.24708   -1.58365   0.795278   0.0840154 -2.4059   
C -1.22563   -2.2146    -2.61826  -0.206172   0.494751  -0.0940413
C -2.28871   -2.34621   -3.51971  -0.494727   1.04689    1.53125  
C -3.38424   -1.47179   -3.40209   0.700987   0.0983629  0.278834 
N -4.51534   -1.6343    -4.27374  -0.344709  -0.982457   0.324083 
O -4.78158   -0.785429  -5.07978  -0.0234561  0.506749  -0.222045 
O -5.14797   -2.66576   -4.10378   0.249509   0.334733  -0.175849 
C -3.38909   -0.454398  -2.44541   0.107685  -0.696344  -0.362648 
C -2.32943   -0.413282  -1.56563  -0.240228   1.5137     1.26147  
C  2.16664   -0.14812    0.997093  1.64441   -0.290696   2.24006  
C  3.25082   -0.0684492  1.89507  -1.38229   -0.0385213 -0.651467 
H  5.83719    2.75992    1.7685    0.121597  -0.653117   0.552486 
H  6.8916     1.38057    2.04794  -0.1805    -0.443995   0.0867655
H  6.55524    2.50575    3.355    -0.0408207 -0.0353494  0.159275 
H  5.96334    0.823402   4.69661  -0.200487   0.33441    0.216626 
H  4.19273    0.277192   4.76418   1.00738    0.798945  -0.783664 
H  5.38899   -0.525842   3.76443   0.388645  -0.87943    0.322964 
H  3.93326    3.20583    1.33439   0.0326424 -0.366315   0.0820093
H  2.26257    2.90714   -0.344581 -0.191346   0.787173  -0.303655 
H  1.07474    0.458587  -1.8112   -0.215239   0.346267  -0.653875 
H -0.20321   -1.3621     0.180898 -0.258583  -0.218365   1.55816  
H -0.345142  -2.79575   -2.79587   0.257932  -0.342899   0.11436  
H -2.35832   -3.09568   -4.26426   0.335048  -0.522554  -0.436025 
H -4.1896     0.268901  -2.40554   0.0259181 -0.0977466  0.0381569
H -2.30829    0.387048  -0.797548 -0.167682  -0.463731  -0.541854 
H  1.63725   -1.09558    0.941969  0.410002   0.207557   0.0751094
H  3.63123   -0.931423   2.43445  -0.392103   0.139594  -0.131791 
36
Energy=-230.968504926 Properties=species:S:1:pos:R:3:forces:R:3
C  0.149276    5.36053  -1.75365   -0.949311   0.0337983  0.623446  
N  1.29306     4.82983  -1.03151   -1.06879    1.24891   -0.352315  
C  2.52017     5.55264  -1.24206    0.91359   -1.33259   -0.612451  
C  1.16627     3.61633  -0.455822   0.649922  -0.841125  -0.197225  
C  0.00682572  3.17896   0.162357  -1.00827   -0.328315   1.31775   
C -0.134308    1.91257   0.71817    0.669665  -0.311544  -0.640964  
C  0.919387    1.00413   0.661338   1.55089   -2.4639    -3.79802   
C  0.883048   -0.571077  0.482434  -1.64274    0.832213   2.6926    
C  1.28317    -1.6716   -0.190571   1.83111    0.46044   -1.13981   
C  1.48397    -3.12579   0.104886  -1.75465    0.184257   0.983719  
C  2.00021    -4.24408  -0.594721  -0.481225   0.453806  -0.0363673 
C  1.91578    -5.54597  -0.0867678 -0.57096    1.38178    1.34047   
C  1.2773     -5.74657   1.15047    0.431921   0.749389  -0.201213  
N  1.266      -7.05641   1.74168   -0.996494  -0.686215  -0.786569  
O  2.1421     -7.36815   2.50092    0.364058   0.0985023  0.344173  
O  0.352868   -7.78541   1.38423    0.328285   0.213186   0.24011   
C  0.686803   -4.68073   1.83284    0.444043  -0.318962  -0.314997  
C  0.847322   -3.42275   1.29403   -1.07001    0.243135   1.65417   
C  2.08995     1.43709   0.0217597  1.00841    1.77364   -0.813694  
C  2.21564     2.70321  -0.58593    0.119534  -1.3497     1.24457   
H -0.794814    4.85846  -1.4303     0.84093    0.285263  -0.193212  
H  0.179894    5.24737  -2.84139    0.485557  -0.154914  -0.0244187 
H  0.00580826  6.42142  -1.54567    0.148344   0.15093    0.0534201 
H  2.45062     6.57139  -0.890471   0.0400793  0.146814   0.479177  
H  3.45879     5.01528  -0.880936  -1.43475    0.797237   0.0673436 
H  2.63675     5.5966   -2.31681    0.375628   0.303911  -0.654776  
H -0.85115     3.83416   0.317794   0.322299  -0.0227004 -0.203299  
H -1.07065     1.58451   1.08606   -0.751911  -0.0700244  0.365927  
H  0.249841   -0.757791  1.33081   -0.3436    -0.959427   0.860311  
H  1.76222    -1.54748  -1.11982    0.824109   0.939658  -1.34259   
H  2.37068    -4.11941  -1.59059    0.38194    0.113049  -0.309381  
H  2.34472    -6.39982  -0.542693   0.297484  -0.296977  -0.639739  
H  0.125515   -4.84307   2.74068    0.104235  -0.0130977 -0.00872516
H  0.385581   -2.55928   1.8157     0.308561  -0.903958  -0.156746  
H  2.95167     0.776676 -0.0258273 -0.286093  -0.0400444 -0.186875  
H  3.08099     2.98692  -1.17843   -0.0817894 -0.316424   0.346208  
36
Energy=-231.708431111 Properties=species:S:1:pos:R:3:forces:R:3
C  6.50622  -1.46039    1.54725    1.3081     -0.232601    -0.414812 
N  5.93135  -0.150499   1.29325    1.9753     -1.71907     -0.0505904
C  6.56307   0.916281   2.02545   -0.998275    1.0678      -0.267699 
C  4.75984  -0.121509   0.62482   -0.867923    0.713156     0.484971 
C  4.44996  -0.981149  -0.415723  -0.190048   -0.494618    -1.60958  
C  3.22611  -0.976202  -1.0751    -0.48829     0.314876     0.821272 
C  2.23037  -0.0817128 -0.691522  -3.061       0.509976     3.84601  
C  0.643741 -0.201786  -0.619024   1.96654    -0.768829    -3.20894  
C -0.494321  0.106581   0.0396916  1.16777     0.448913    -0.997761 
C -1.83558   0.224044  -0.543332   0.171957   -0.448583    -1.0541   
C -2.13547   0.424509  -1.91315   -0.484548    0.224094     0.0338552
C -3.45089   0.521188  -2.38262    0.414725   -0.296547     1.81932  
C -4.5053    0.436565  -1.45542    0.401754    0.0197179   -0.223512 
N -5.85717   0.454474  -1.9422    -0.0261768  -0.637628     1.08844  
O -6.14232   1.17848   -2.85635   -0.0461875   0.386069    -0.709731 
O -6.63739  -0.284572  -1.36074    0.0956522   0.245982    -0.151698 
C -4.24863   0.317893  -0.0878004  0.208137   -0.0914459   -0.584603 
C -2.93189   0.185172   0.29582   -0.13241     0.0538688    2.04497  
C  2.53396   0.779739   0.37265    1.91954     0.780357     1.36752  
C  3.75651   0.740713   1.07406   -1.34255     0.524234    -1.20854  
H  7.60932  -1.45669    1.37088   -0.549582    0.135059     0.0266812
H  6.11413  -2.26183    0.914112  -0.161113    0.420184     0.117793 
H  6.37372  -1.77602    2.5827    -0.207355    0.123681     0.213281 
H  7.24969   0.517841   2.75762    0.329408    0.0132979   -0.199156 
H  7.00795   1.76405    1.40616   -0.204226   -1.36532      0.357961 
H  5.7544    1.38324    2.57192    0.00565659  0.560062     0.596559 
H  5.18151  -1.67294   -0.835027  -0.059013    0.224401     0.316862 
H  2.99502  -1.71908   -1.79235    0.017934   -0.54968     -0.640949 
H  0.506511 -0.685765  -1.56902   -1.00628    -0.228633    -0.820483 
H -0.426333  0.426665   1.04036   -0.0168142   0.467136     1.0811   
H -1.34265   0.618402  -2.60481    0.333761   -0.244738    -0.25623  
H -3.72222   0.604496  -3.40259    0.150743    0.1944      -0.708551 
H -5.05197   0.335193   0.633261   0.0319229  -0.103002    -0.0992256
H -2.7011    0.0918437  1.377     -0.354726    0.000829163 -0.650381 
H  1.80171   1.51586    0.693431   0.0307878  -0.317461     0.0475555
H  3.93941   1.3296     1.96857   -0.333171    0.0700691   -0.40759  
36
Energy=-232.650159781 Properties=species:S:1:pos:R:3:forces:R:3
C -3.88015   -1.93152  -1.37294   0.38375   -0.529492   -1.14135  
N -3.09755   -2.32136  -0.212348 -1.22606   -0.872012   -1.75237  
C -3.83637   -3.07625   0.766261  0.81511    0.624914    1.53883  
C -1.88617   -1.74787  -0.058266  0.186648   0.482582    0.950599 
C -1.0276    -1.47639  -1.11036   1.20243    0.0555303  -1.30262  
C  0.202285  -0.847718 -0.953046 -1.37356   -0.182891    0.507294 
C  0.623811  -0.445677  0.31164  -0.566747  -0.0127575  -0.032989 
C  1.81764    0.314227  0.502742  1.82501   -0.316739    0.442388 
C  2.78627    0.584436 -0.398879  0.556745   1.23839    -2.02064  
C  4.01509    1.43758  -0.453203 -0.0966855 -0.596466    1.58764  
C  4.88762    1.90728  -1.46542  -0.016873  -0.408538    0.212701 
C  6.0633     2.6081   -1.17097  -1.33844   -0.330248    1.45212  
C  6.39456    2.83208   0.177639 -0.178296  -0.309103   -0.0226553
N  7.55786    3.609     0.50768  -0.512586   0.483709   -1.07486  
O  8.23987    3.30834   1.44877   0.21105   -0.267455    0.62816  
O  7.75243    4.56816  -0.22387   0.205117  -0.133375    0.118675 
C  5.60122    2.31701   1.20509   0.0726603  0.0356874  -0.455585 
C  4.43763    1.67564   0.839999  0.0844648 -0.00610984  2.11479  
C -0.249741  -0.703916  1.37792  -1.07776   -0.502805    0.519758 
C -1.51855   -1.29606   1.21162   1.72267    0.482674    0.229821 
H -3.31023   -2.1197   -2.31513  -0.310698   0.0528101   0.565822 
H -4.16901   -0.877125 -1.41458   0.155263   0.0698279   0.430275 
H -4.79538   -2.51824  -1.45917   0.101997  -0.0239071   0.175332 
H -4.62756   -3.64952   0.30618   0.24121   -0.3951     -0.124075 
H -3.20671   -3.68434   1.49695  -0.492788   0.5095     -1.36364  
H -4.3092    -2.32515   1.38506  -0.705311   0.124964    0.711202 
H -1.23337   -1.80886  -2.12854  -0.265197   0.0966233   0.340608 
H  0.77758   -0.566123 -1.79533   0.344305  -0.132785   -0.641907 
H  2.10137    0.440756  1.53184  -0.419289   0.502744    0.499573 
H  2.62524    0.321297 -1.40547  -0.78685   -0.640338   -1.27381  
H  4.71227    1.63143  -2.4841   -0.239613   0.0913089  -0.437948 
H  6.70864    3.03352  -1.89448   0.246212   0.0385836  -0.692189 
H  5.89544    2.41619   2.2391    0.0202871  0.0972634  -0.0744137
H  3.79096    1.25512   1.63743   0.754071   0.533966   -0.406855 
H  0.0430919 -0.435066  2.38932  -0.0203207  0.156423   -0.17532  
H -2.23526   -1.38659   2.0231    0.498089  -0.0173819  -0.0323622
36
Energy=-231.261464883 Properties=species:S:1:pos:R:3:forces:R:3
C -0.45453  -1.28672    5.39319   1.01089    0.732112   0.662223 
N -1.09026  -0.676118   4.23801   0.292912  -0.933097   2.92831  
C -2.51468  -0.873043   4.20721  -0.524286   0.227299   0.207152 
C -0.296841 -0.290134   3.21743  -0.303232  -0.535667  -1.08996  
C  0.953993  0.27794    3.3919    1.11083    1.10432    0.0651936
C  1.78649   0.6365     2.33787  -0.188635  -0.788546  -0.886892 
C  1.38118   0.41958    1.02356  -1.69372   -2.6391    -3.52782  
C  1.97113   0.0913963 -0.411791  2.13106    2.26708    1.2573   
C  1.56813   0.0239124 -1.69912  -0.62524   -0.358555   0.441373 
C  2.17264   0.236995  -3.04508   2.14897   -0.968765   0.52952  
C  2.51146  -0.690232  -4.06094   0.278086   0.277535   0.095493 
C  3.30661  -0.337665  -5.15799  -0.77515    1.35956    1.11476  
C  3.79993   0.977215  -5.23791  -0.133748   0.0998589  0.362706 
N  4.55583   1.39256   -6.38769  -0.567952  -1.27724   -0.247774 
O  5.17441   2.4212    -6.36703   0.273043   0.574869   0.165744 
O  4.48079   0.636279  -7.34447   0.254008   0.270509  -0.0797226
C  3.55329   1.89799   -4.21728  -0.260098  -0.47878   -0.297097 
C  2.72761   1.49329   -3.19109   0.123199   1.74866    1.09019  
C  0.121947 -0.170544   0.84242  -2.26535   -0.498855   1.63008  
C -0.700767 -0.580079   1.9118    0.695907   0.851318  -1.29276  
H  0.535223 -0.811352   5.59899  -0.716839  -0.311612  -0.185152 
H -0.249868 -2.35827    5.31062  -0.22126   -0.0899633 -0.384335 
H -1.04555  -1.14209    6.29824  -0.132073   0.0812683 -0.0935103
H -2.77003  -1.44132    3.32508  -0.549974  -0.574706   0.0780973
H -2.98542  -1.28597    5.16013   1.1076     0.158402  -1.31536  
H -2.96193   0.105507   4.09307  -0.371639   0.466843  -0.15928  
H  1.33632   0.54951    4.37661  -0.252001  -0.205867  -0.204574 
H  2.77465   0.969346   2.51804   0.672265   0.44471    0.307071 
H  3.03592   0.110237  -0.265394  0.851895   0.170566  -0.325847 
H  0.552016 -0.164974  -1.89972  -1.61146    0.0280659  0.0425785
H  2.25009  -1.72105   -3.94411  -0.307953  -0.333814  -0.0245512
H  3.52937  -0.977703  -5.97139   0.0892524 -0.669133  -0.293388 
H  3.99785   2.88167   -4.23512  -0.0729212 -0.0580785 -0.0910627
H  2.51798   2.2054    -2.36654   0.227779  -0.34361   -0.624165 
H -0.253726 -0.336428  -0.163717  0.0350686 -0.114644   0.437313 
H -1.62     -1.14014    1.76443   0.270765   0.317056  -0.291861 
36
Energy=-232.878615336 Properties=species:S:1:pos:R:3:forces:R:3
C  1.4386     5.29011   1.8532    -0.181888   0.999392     0.600067  
N  2.40137    4.25354   2.18341   -1.08104    2.21484      0.125509  
C  3.63289    4.72941   2.75344    0.14984    0.633698     0.186902  
C  2.1775     3.02878   1.66388    0.952896  -0.460975    -0.661018  
C  0.915664   2.47696   1.51895   -1.55429   -0.721671     0.20601   
C  0.685141   1.23186   0.945188   0.967068   1.19715      0.0581169 
C  1.75227    0.474054  0.470093  -0.0865963  0.794706    -0.102593  
C  1.5192    -0.728772 -0.270582   0.0430898 -1.54948      0.538441  
C  0.355878  -1.35375  -0.553871   1.1263     0.317838    -1.06964   
C  0.183246  -2.56705  -1.36686    0.661315  -0.477407    -0.636233  
C  0.806438  -2.89604  -2.59565   -0.408112  -0.161488     0.0791417 
C  0.580483  -4.11632  -3.24368   -0.83927    0.0682982    1.7092    
C -0.312391  -5.03374  -2.66079    0.471683   0.602405     0.491913  
N -0.483229  -6.33235  -3.25214   -0.922095   0.250759    -1.03415   
O  0.276899  -7.21524  -2.96252    0.350245  -0.246585     0.277697  
O -1.39836   -6.42788  -4.05615    0.301321  -0.0797213    0.363222  
C -1.00585   -4.71406  -1.49149    0.457764   0.0282626   -0.586183  
C -0.700184  -3.51412  -0.887083  -1.35412    0.192599     1.40483   
C  3.03054    1.03609   0.599968   0.788022   0.82134      0.416189  
C  3.25956    2.31998   1.13601   -0.41123   -1.85876     -0.478909  
H  1.69863    6.2621    2.33853   -0.0261483 -0.812157    -0.18634   
H  0.413908   5.07328   2.16928    0.18366   -0.208267     0.0651161 
H  1.40738    5.49374   0.782269   0.0635284 -0.147721    -0.228299  
H  4.44199    4.08716   2.43853    0.420507   0.333447    -0.0638583 
H  3.85003    5.83739   2.59415   -0.279486  -1.51085     -0.389893  
H  3.54826    4.62752   3.82725    0.0825186 -0.0454653    0.637411  
H  0.0218469  2.9587    1.91717    0.396131   0.180481    -0.127573  
H -0.30096    0.896046  0.759331  -0.697336  -0.145952     0.216705  
H  2.39858   -1.34284  -0.34253    0.496644  -0.0524502   -0.673866  
H -0.547705  -0.857119 -0.341042  -1.00966    0.365519     0.266473  
H  1.38403   -2.15676  -3.10983    0.443371   0.200455     0.00953354
H  1.07358   -4.43036  -4.12637    0.406312   0.190221    -0.622229  
H -1.75204   -5.38092  -1.08644    0.131626   0.000401047  0.0275237 
H -1.23908   -3.23551   0.0418361  0.314028  -0.387901    -0.561451  
H  3.90032    0.474252  0.270156  -0.182098   0.0564347   -0.155659  
H  4.23685    2.79453   1.12659   -0.174507  -0.581392    -0.102107  
36
Energy=-231.58930522 Properties=species:S:1:pos:R:3:forces:R:3
C  3.5518     1.98044   -4.90503   0.432435    0.303757  -1.07564    
N  2.18407    1.64097   -4.55212   1.72522     0.47347   -2.05689    
C  1.19948    2.37686   -5.30076  -0.877086   -0.757081   0.219561   
C  2.00935    0.912137  -3.43036  -0.801562    0.352464   0.731517   
C  2.86801   -0.0986399 -3.0319    0.587691   -1.48478    0.163955   
C  2.70821   -0.819952  -1.85428  -0.465707    0.746377   0.625218   
C  1.64724   -0.533807  -0.999169 -1.81323     3.49401    3.01933    
C  1.43772   -0.524605   0.582151  1.68561    -2.91779   -1.40101    
C  0.716489  -0.0247842  1.60889   0.448384   -0.183331  -1.02561    
C  0.485248  -0.583614   2.94921   1.45762    -1.31137    0.158397   
C  1.39347   -1.42405    3.63864  -0.532012   -0.37231    0.262623   
C  1.06813   -2.03491    4.85564  -1.25377     1.17733   -0.668966   
C -0.212451  -1.81991    5.3965    0.331182    0.105229  -0.701433   
N -0.531578  -2.38387    6.67918  -0.0700659   0.905448   0.66668    
O -0.779909  -3.55494    6.76926   0.00641851 -0.556015  -0.0887744  
O -0.533137  -1.5912     7.60906  -0.040351   -0.34267   -0.353758   
C -1.1625    -1.06201    4.70852   0.733417   -0.217477   0.262492   
C -0.757211  -0.45671    3.53893  -1.47451     1.12832   -0.88878    
C  0.784438   0.500121  -1.3907   -0.557953    1.39268   -2.13707    
C  0.9752     1.265     -2.55977  -0.606699   -1.17483    1.18149    
H  3.59887    2.55062   -5.86451  -0.311613   -0.450505   0.619573   
H  4.20973    1.11807   -5.04774  -0.242018   -0.0684106  0.0713831  
H  4.02074    2.62113   -4.1574   -0.057561    0.0460052  0.267024   
H  1.34239    3.43458   -5.13612   0.0661506   0.466477  -0.42992    
H  1.07797    2.10537   -6.40152   0.798088    0.290069   1.22402    
H  0.248853   2.11354   -4.85624  -0.501518    0.0235267 -0.0293659  
H  3.68956   -0.444264  -3.66052  -0.239934    0.34642    0.0633599  
H  3.44552   -1.51005   -1.53828   0.581408   -0.624315   0.0319746  
H  2.09074   -1.34016    0.83515   0.219794   -0.777284   0.895831   
H  0.18878    0.874492   1.46318  -0.995084    0.845557  -0.317548   
H  2.31811   -1.6963     3.17445   0.430972    0.174212  -0.0502519  
H  1.73656   -2.61532    5.43635   0.641998   -0.418146   0.0474225  
H -2.17127   -0.962785   5.08017   0.106662    0.0660937 -0.000949296
H -1.49394    0.148899   2.97201   0.3364     -0.381364   0.513863   
H -0.0752371  0.745219  -0.772761  0.311656    0.0549021 -0.0601492  
H  0.371858   2.13711   -2.79591  -0.0604477  -0.354673   0.260412   
36
Energy=-233.252919602 Properties=species:S:1:pos:R:3:forces:R:3
C  2.44544  -0.151282  -5.71123   1.44641    0.742729   0.753747 
N  3.20001   0.0188011 -4.45278   0.0730664  0.351267  -2.45637  
C  4.61423   0.282822  -4.58002   0.295939  -1.43834   -0.377239 
C  2.64732  -0.0421652 -3.1988   -0.446303  -0.157514   0.722264 
C  1.75277   0.943215  -2.72453   0.382097  -0.432294  -0.262315 
C  1.20721   0.882297  -1.46694   0.114319  -0.393638   0.535291 
C  1.5969   -0.161947  -0.58859   0.215513   1.03992   -1.34687  
C  1.2031   -0.226195   0.765679 -1.06936   -0.206818   1.13091  
C  0.145065  0.389797   1.35891   0.974515  -0.684543   0.29517  
C -0.258807  0.249389   2.73749  -0.598844   0.232626  -0.146894 
C  0.568999 -0.206697   3.75658   0.279119  -0.321292  -0.222591 
C  0.140499 -0.384125   5.03356  -1.25731    0.298069   1.06946  
C -1.18049  -0.0425172  5.36299  -0.586357   0.489091  -0.028065 
N -1.67694  -0.170058   6.71484  -0.407713  -0.507053  -0.329716 
O -0.883147 -0.435891   7.58321   0.881808  -0.0271255  0.426305 
O -2.87392  -0.0935244  6.93392   0.104053   0.331857  -0.621903 
C -2.02067   0.521289   4.39295   0.134763   0.161762   0.345734 
C -1.55785   0.646977   3.10692   0.225838   0.0527759  0.0147255
C  2.51764  -1.0937    -1.0779   -0.346565  -0.981768   1.07187  
C  2.99603  -1.10757   -2.35093   0.220975   0.355043  -0.627473 
H  2.58497  -1.16511   -6.06688  -0.0749244 -0.342682  -0.150106 
H  2.83295   0.538627  -6.49743  -0.428302  -0.296098   0.625503 
H  1.43215   0.0312926 -5.47018  -1.07204    0.175652  -0.166491 
H  5.09062  -0.41606   -3.89653   0.650851  -0.141971  -0.0548323
H  5.04901   0.146478  -5.61486  -0.836409   0.0198419  1.10011  
H  4.84192   1.25762   -4.22901   0.262639   1.17556    0.15489  
H  1.58875   1.78238   -3.371    -0.344494   0.198285  -0.182237 
H  0.518747  1.63775   -1.09454   0.239891  -0.0921647 -0.256658 
H  1.73387  -0.970789   1.33776   0.196631   0.0192578  0.246631 
H -0.494077  0.999533   0.78731  -0.559526   0.648863  -0.643317 
H  1.57397  -0.438999   3.52646   0.855055  -0.199889  -0.204629 
H  0.730723 -0.713588   5.86769   0.433122  -0.200951  -0.108275 
H -2.9811    0.960053   4.66011   0.200208  -0.44972    0.0595611
H -2.19988   1.10973    2.38789  -0.184168   0.0770621 -0.382913 
H  2.73407  -1.91594   -0.391942  0.231961   0.120467  -0.26461  
H  3.63625  -1.90918   -2.73108  -0.206454   0.383731   0.281336 
36
Energy=-231.14141742 Properties=species:S:1:pos:R:3:forces:R:3
C -2.7416    0.0204636  -4.5898    0.939053   0.88016    1.63319  
N -2.52004  -0.0372401  -3.13033  -0.751051  -0.474199  -0.552885 
C -3.68033  -0.142599   -2.27466  -0.122453  -0.928958  -0.537136 
C -1.29774   0.00623682 -2.50926   1.25949    0.2832     0.186122 
C -0.362648 -1.04719    -2.61893  -0.468878   0.795653  -0.216929 
C  0.85642  -1.00296    -1.99059   0.912805   0.506194   1.03409  
C  1.16874   0.0993716  -1.15326  -2.53422   -0.706587   3.46585  
C  1.96642  -0.00200131  0.190412  2.01249   -0.513843  -1.78838  
C  2.04659   0.0875184   1.54554  -1.27407   -1.01676   -2.86803  
C  3.20827  -0.056382    2.40792   1.42735    1.20556   -0.159871 
C  3.96366  -1.18792     2.69219  -0.905031  -0.0262014 -0.434261 
C  5.06823  -1.16005     3.48271   1.39593    1.24773    1.05527  
C  5.50808   0.0700066   3.99626  -0.379409   0.748432  -0.124542 
N  6.69237   0.17832     4.81867   0.0975615 -0.442252   0.888873 
O  7.69291  -0.359157    4.41263   0.398529  -0.354621  -0.627707 
O  6.64412   0.713319    5.91323  -0.66146    0.236438  -0.687583 
C  4.84024   1.25262     3.64962   0.521208  -0.249075   0.23367  
C  3.7069    1.17285     2.87952  -0.0697559 -0.389953  -0.0595533
C  0.200828  1.10155    -1.03436   0.730631   1.12029    0.128935 
C -0.971742  1.12474    -1.72299  -0.505453  -0.102512  -0.757623 
H -1.78516  -0.121143   -5.07864   0.0989368 -0.0828945 -0.0859637
H -3.13052   1.02118    -4.89238   0.0290253 -0.598223   0.19929  
H -3.40885  -0.765642   -4.82433  -0.759806  -0.623168  -0.656318 
H -4.43108  -0.551581   -2.9467   -0.496783  -0.269922   0.319408 
H -3.58848  -0.811544   -1.36769   0.341835   0.629151  -1.06608  
H -4.02794   0.812997   -1.97254  -0.370032   1.0483     0.612713 
H -0.69156  -1.9168     -3.15241   0.197204  -0.224933  -0.356364 
H  1.58091  -1.81058    -2.06951  -0.291938   0.0107342  0.0262564
H  2.87794  -0.194313   -0.353244  1.59883   -0.20825    0.885775 
H  1.1667    0.112905    2.12187  -1.24232    0.506819   0.498804 
H  3.65874  -2.11497     2.2866   -0.318997  -0.80246   -0.370046 
H  5.70396  -1.99056     3.72514  -0.217682  -0.46975   -0.129595 
H  5.26046   2.23031     3.88166  -0.145644  -0.366258   0.251837 
H  3.22957   2.08698     2.5969   -0.308607   0.24714   -0.12741  
H  0.513134  1.96057    -0.436028 -0.409095  -0.194778   0.0727701
H -1.66116   1.97338    -1.68416   0.271807  -0.420199   0.113428 
36
Energy=-232.175338056 Properties=species:S:1:pos:R:3:forces:R:3
C  5.42967  -1.26381    -4.03549  -0.231607   -0.760405    1.26776   
N  5.09343  -1.34736    -2.59948   2.04602    -0.657649   -1.49579   
C  6.16089  -1.76767    -1.7221   -0.262584   -1.31122    -0.272712  
C  3.87033  -1.04189    -2.05878  -0.984137    0.127678    0.229944  
C  3.36928   0.278912   -2.03519   0.348201   -0.754572   -0.370235  
C  2.14816   0.581515   -1.4873   -0.307836   -0.450623    0.428542  
C  1.38928  -0.445025   -0.867529  2.82634     1.93135     1.64756   
C  0.43518  -0.00924041  0.182116 -1.81972    -0.179451   -0.937188  
C  0.253049  0.80271     1.25839   0.404816   -1.1229     -1.8247    
C -1.00405   1.07361     1.91398   0.00628126  0.389338    0.468045  
C -2.16448   0.331711    1.72743   0.126882   -0.10431    -0.420106  
C -3.34475   0.642738    2.32409  -0.790508    0.991803    1.27363   
C -3.39369   1.72692     3.21425   0.428131    0.483161    0.496945  
N -4.60955   2.08348     3.91057  -0.273423    0.506881   -0.48842   
O -5.43803   1.22018     4.06282  -0.277654   -0.878474    0.0338365 
O -4.80941   3.23836     4.2466    0.819647   -0.159538   -0.0933602 
C -2.22448   2.43884     3.51564  -0.364993   -0.199436    0.203351  
C -1.06285   2.11396     2.86069   0.0983561  -0.308355   -0.161562  
C  1.93748  -1.73142    -0.871603 -1.96716    -0.412709    0.399779  
C  3.09868  -2.0713     -1.49271   0.649323    0.240556   -0.638793  
H  4.62391  -1.7164     -4.60091  -0.209233    0.0075523  -0.252897  
H  6.36159  -1.8342     -4.26005  -0.700008    0.603906    0.351097  
H  5.51755  -0.233444   -4.25643   0.358567    1.02583    -0.861337  
H  5.69327  -2.45958    -1.02558   0.343926   -0.395103    0.353079  
H  7.03826  -2.27754    -2.22086  -1.1816      0.591513    0.28451   
H  6.51115  -0.946502   -1.14914   0.651796    0.942999    0.53393   
H  4.03125   1.04146    -2.39483  -0.0306686   0.329287   -0.318997  
H  1.75638   1.59608    -1.46453   0.245381   -0.189424    0.00281135
H -0.443892 -0.416309   -0.292157 -1.27807    -0.286485    0.773385  
H  1.06551   1.34553     1.6486    1.00212     0.420368    0.427904  
H -2.13215  -0.50467     1.0822    0.0269979  -0.695214   -0.557266  
H -4.26858   0.102643    2.23747  -0.0247163  -0.331522   -0.366672  
H -2.19397   3.16055     4.33082  -0.263239   -0.0399881  -0.410951  
H -0.173762  2.64478     3.12733   0.386596    0.186749   -0.043529  
H  1.28762  -2.49926    -0.445492  0.387237   -0.00479497  0.156861  
H  3.44804  -3.10565    -1.56373  -0.189456    0.46321     0.18154   
36
Energy=-232.35344784 Properties=species:S:1:pos:R:3:forces:R:3
C -4.62735   0.715149   0.969679   0.587296   -0.867892  -1.87559  
N -3.66652  -0.268473   0.429865  -1.29875    -0.129472   0.753332 
C -4.20022  -1.46377   -0.183042   0.809785   -0.0451105 -0.567122 
C -2.30242  -0.143552   0.50257    1.03378     0.279214   0.266527 
C -1.5995    0.842235  -0.225618  -0.576246   -0.332695   0.43759  
C -0.234157  0.959699  -0.155471   0.167698   -0.543725   0.221882 
C  0.506162  0.0281659  0.617816  -1.40808     0.616301  -2.92872  
C  1.91945  -0.0620723  0.324833   2.03872     0.73487    1.16859  
C  2.77973   0.264081  -0.677339  -1.90564    -0.709316   0.70841  
C  4.22946   0.232901  -0.756161   0.919429    0.600815   1.75612  
C  5.04514  -0.723099  -1.34991   -0.870906   -0.147666  -0.0347346
C  6.39611  -0.734275  -1.20663    1.47242     1.04285    0.569604 
C  7.01241   0.292275  -0.4741    -0.0955209   0.679826  -0.0059879
N  8.45002   0.348357  -0.331071   0.00362902  0.11575    0.782847 
O  9.09854  -0.583104  -0.739281   0.0867283  -0.653996  -0.585641 
O  8.96112   1.27961    0.267389  -0.630516    0.140059  -0.227502 
C  6.24065   1.33677    0.0532961  0.514649    0.0831773 -0.444777 
C  4.87581   1.28713   -0.0831932  0.0449996  -0.238146  -0.184041 
C -0.220336 -0.960158   1.28921    1.8238     -0.065252   1.00349  
C -1.57806  -1.03598    1.31153   -0.717945    0.328614  -0.249625 
H -5.49887   0.188372   1.33949   -0.0746699  -0.0808681  0.156656 
H -4.96744   1.40495    0.161743   0.197381   -0.138596   0.526842 
H -4.12615   1.21843    1.75306    0.245876    0.757655   0.674373 
H -4.26102  -1.19203   -1.23423   -0.0891496  -0.611657  -0.666014 
H -3.60639  -2.42041   -0.0795179 -0.349348    1.25499    0.133602 
H -5.19419  -1.62978    0.148216  -0.849219   -0.320592   0.497408 
H -2.18366   1.4389    -0.897759  -0.0950188   0.446873  -0.045365 
H  0.313918  1.71535   -0.713998  -0.273563   -0.168167   0.0698867
H  2.33606  -0.241714   1.30339    1.10345    -0.766529   0.12529  
H  2.40471   0.602219  -1.6004    -0.925498    0.164109  -1.18028  
H  4.59444  -1.48407   -1.92844   -0.4586     -0.716024  -0.440134 
H  7.0821   -1.42981   -1.65197   -0.217844   -0.424538  -0.172731 
H  6.70388   2.23229    0.465319   0.0529874  -0.483022   0.106941 
H  4.30565   2.10858    0.295597  -0.347972    0.152601   0.214354 
H  0.384935 -1.61017    1.92528   -0.250493   -0.179675  -0.209912 
H -2.11767  -1.7603     1.92892    0.332357    0.225235  -0.355571 
36
Energy=-232.82622163 Properties=species:S:1:pos:R:3:forces:R:3
C  1.16206   -3.67629    4.57736    0.698716    1.95503   -1.19469  
N  0.340695  -2.53994    4.11184    0.145614   -1.55197    1.22671  
C -0.787415  -2.20124    4.94783   -0.687428   -0.695789  -0.995657 
C  0.563345  -1.81918    2.96616    0.241793    0.358167  -0.92775  
C  1.67775   -0.962511   2.82348   -0.625578   -0.48428    0.182131 
C  1.8934    -0.237936   1.67832   -0.433656    0.288161  -1.05723  
C  0.941023  -0.295784   0.627882   0.0929225  -0.819762   1.63036  
C  0.93372    0.440537  -0.582782   1.63258     1.17373   -2.03656  
C  2.03481    0.796537  -1.2981    -0.931959    0.136063   1.28876  
C  2.18405    1.63765   -2.47127   -1.2568     -0.39116   -1.60943  
C  2.491      2.99226   -2.52243   -0.0472149  -0.364567   0.809299 
C  2.43509    3.72022   -3.66818   -0.133364   -0.166782  -1.86793  
C  2.10756    3.07457   -4.87071   -0.171102   -0.0896199  0.0552641
N  2.02517    3.8146    -6.11132    1.00066     0.185805  -0.0179778
O  1.71907    3.19955   -7.10271   -0.519279   -0.541753  -0.372685 
O  2.38321    4.97921   -6.15735   -0.250821   -0.150129   0.726609 
C  1.89429    1.68929   -4.88623    0.408723    0.368183  -0.417869 
C  1.92352    1.00052   -3.69938    0.197575    0.287032   0.126896 
C -0.171284  -1.12042    0.82308   -0.301508   -0.0123899 -1.24061  
C -0.355619  -1.92029    1.90747    0.0883003  -0.211407   0.783729 
H  1.71859   -3.3582     5.4508     0.233237   -0.152087   0.432248 
H  1.90079   -3.96176    3.79185   -0.712879    0.130978   0.492526 
H  0.495144  -4.46136    4.81626   -0.431492   -0.963678   0.190443 
H -1.42317   -1.5827     4.31874   -0.408258   -0.0057432  0.108017 
H -1.39232   -3.06711    5.35141    0.776415    0.609881  -0.56388  
H -0.467251  -1.59052    5.75392    0.306731    0.484348   1.12391  
H  2.29924   -0.848154   3.68932    0.418225   -0.0474032  0.0724734
H  2.74841    0.424409   1.56167   -0.157717   -0.170942   0.1554   
H -0.0323704  0.672924  -1.00239   -0.141795    0.22557    0.0593495
H  2.98403    0.448863  -1.00638    1.05118    -0.43226    0.868477 
H  2.76776    3.48256   -1.62806    0.162053    0.410341   0.848097 
H  2.67675    4.76041   -3.77903    0.00291035  0.261149   0.431055 
H  1.81868    1.1374    -5.82218   -0.266067    0.383464   0.186969 
H  1.79209   -0.0600894 -3.7339    -0.160864   -0.362501   0.156683 
H -0.839852  -1.18622   -0.0383967 -0.104753   -0.0630946  0.378326 
H -1.18562   -2.62912    1.9825     0.284895    0.419421  -0.0314676
36
Energy=-232.445737309 Properties=species:S:1:pos:R:3:forces:R:3
C -3.97387  -2.57294    1.21219    1.54492   -0.736042    1.34146  
N -2.78023  -2.09163    1.93721   -0.691962  -0.815459    0.262679 
C -2.67305  -2.35585    3.35428   -0.1577    -1.16278    -0.367537 
C -1.7502   -1.39257    1.36103    0.684626   0.686366   -0.774807 
C -0.866391 -1.98756    0.433129  -0.535612   0.198956    0.392788 
C  0.166987 -1.28677   -0.136007   0.0738431  0.456846    0.339862 
C  0.400486  0.0553479  0.261474  -0.0338138 -2.70121     0.218152 
C  1.63492   0.658974  -0.115308   1.00538    1.63807    -1.61195  
C  2.73784   0.217228  -0.778051  -0.864959  -0.48402     0.959942 
C  3.93999   0.882149  -1.25713   -0.709877   2.17427    -0.414571 
C  5.26926   0.687364  -0.90088   -0.76531   -0.629128    0.421506 
C  6.27186   1.5086    -1.30847    0.378186   1.56828    -1.24738  
C  5.97229   2.57277   -2.17336   -0.384522  -0.389808   -0.13718  
N  7.02777   3.443     -2.64277   -0.0337784  0.686882   -0.979781 
O  7.48735   4.25975   -1.88348    0.072583  -0.119511    0.805488 
O  7.34742   3.40097   -3.81864   -0.405037  -0.56276     0.281577 
C  4.66348   2.74494   -2.64465    0.843668  -0.00941739 -0.488173 
C  3.6756    1.91488   -2.1767     0.317511  -0.100195    0.185887 
C -0.468096  0.596274   1.21453    0.774928   1.64455    -0.716305 
C -1.55492  -0.0473925  1.71869   -0.428658  -0.715344    0.101621 
H -4.8565   -2.34113    1.79615   -0.204831   0.160073    0.0452828
H -3.93153  -3.68083    1.08963   -0.0567271  0.550643   -0.184669 
H -3.98343  -2.05928    0.287933  -0.167294   0.225492   -0.937036 
H -3.43641  -3.11432    3.51093    0.131585  -0.310977    0.50052  
H -1.67884  -2.74596    3.72558   -0.85539    0.419043   -0.757339 
H -2.95691  -1.51212    3.93119   -0.0650428  0.993572    0.73978  
H -0.998547 -3.03738    0.261579  -0.100178  -0.263597   -0.353986 
H  0.85204  -1.73841   -0.850207  -0.300417  -0.0290578   0.222986 
H  1.5054    1.72499   -0.0140501  0.727613   0.567133    0.392349 
H  2.82074  -0.798857  -1.03826   -0.178496  -1.52466     0.167006 
H  5.51081  -0.128334  -0.273838   0.169619  -0.707416    0.6343   
H  7.31686   1.40363   -1.08569    0.0606211 -0.382902    0.436045 
H  4.43771   3.4426    -3.45001    0.190903   0.0471688   0.415808 
H  2.68991   2.03895   -2.57216   -0.405497   0.0287992   0.0550416
H -0.291797  1.65115    1.43726   -0.088064  -0.20799     0.271938 
H -2.27165   0.440488   2.38596    0.457186  -0.193862   -0.221309 
36
Energy=-230.965662532 Properties=species:S:1:pos:R:3:forces:R:3
C  7.24313  -0.173629   0.326663  -1.50126   -0.469751  -1.74129  
N  6.04648   0.54972   -0.150034   1.09831    0.0527833 -0.744115 
C  6.23958   1.83484   -0.781726   1.43179   -0.412692   0.242909 
C  4.75774   0.0926173 -0.0411289 -0.991643  -0.715377   0.2326   
C  4.28807  -1.012     -0.786353   0.309388   0.499386   0.715768 
C  2.9962   -1.4621    -0.679668  -1.74012    0.180254   0.289483 
C  2.08216  -0.764611   0.152095  -1.3432     3.9771    -0.864443 
C  0.55039  -0.409668  -0.0441631  0.216609  -3.36825   -0.0100039
C -0.480293  0.444728   0.197718   2.74321   -0.61603   -1.17714  
C -1.91623   0.245302   0.0631507 -0.773012  -1.62427    0.803837 
C -2.73433   0.302747  -1.059      1.05636    0.426047   0.044004 
C -4.06608   0.037243  -1.01738   -1.58858   -0.548349   1.32131  
C -4.64275  -0.36806    0.196462   0.619688  -0.102124  -0.0175384
N -6.05403  -0.678723   0.257592  -0.627988  -0.875088   0.749424 
O -6.84003   0.222649   0.414317   0.165549   0.715162  -0.269097 
O -6.40095  -1.84759    0.261737   0.694863   0.201836  -0.259416 
C -3.83747  -0.543242   1.33029   -0.777031  -0.332962  -0.354138 
C -2.50419  -0.226826   1.25204    0.0351366  0.135877  -0.448211 
C  2.57185   0.350003   0.839985  -0.119375   0.0308868  1.30335  
C  3.87007   0.755004   0.824226   0.936394  -0.0337162  0.0119323
H  8.08005   0.0835055 -0.311491   0.185214   0.0438247 -0.0497998
H  7.0807   -1.27405    0.243397   0.0408564  0.777788   0.273568 
H  7.41298   0.140563   1.32196    0.427357   0.012904   1.15041  
H  7.01782   2.29705   -0.179029   0.368276   0.546875  -0.276705 
H  6.57325   1.80526   -1.86168   -0.308237  -0.246379   0.860286 
H  5.38003   2.45061   -0.696409  -0.895707   0.30918   -0.0750408
H  4.9732   -1.42634   -1.49905    0.127858  -0.443871  -0.0562246
H  2.62719  -2.3111    -1.25097    0.184544   0.190813  -0.0640865
H  0.306625 -1.40714   -0.374366  -1.56966   -0.423793  -0.406465 
H -0.286654  1.46545    0.363974   0.558887   1.20094    0.682738 
H -2.3051    0.578129  -1.98464    0.433389   0.238385  -0.808633 
H -4.74738   0.0450481 -1.84711    0.258144   0.255979  -0.455892 
H -4.21988  -1.02609    2.22859   -0.104049   0.371664  -0.234485 
H -1.89846  -0.398316   2.11635    0.304218   0.052415   0.256848 
H  1.85186   0.811998   1.51942    0.346663   0.230346  -0.259698 
H  4.2408    1.56972    1.45333   -0.202824  -0.237789  -0.366036 
36
Energy=-230.769909778 Properties=species:S:1:pos:R:3:forces:R:3
C -2.81809  -3.58675    2.74895     1.34149     -0.584402  -0.777302 
N -1.80707  -3.4399     1.682      -1.19808     -1.30449   -0.010353 
C -1.49505  -4.61361    0.899758   -0.469318    -0.757482   1.10358  
C -1.16849  -2.26915    1.36073     0.308765     1.09928    0.0246858
C -1.85113  -1.17744    0.779099    0.406317    -0.499228   0.650072 
C -1.20742  -0.0103317  0.452911    1.36435      0.973498  -0.528113 
C  0.195493  0.0877292  0.642674    2.92632     -2.3302    -2.35222  
C  1.34706   0.750961  -0.222105   -2.33864      2.63037    0.731992 
C  2.66624   0.770397  -0.55406    -1.24607     -1.3354     1.53335  
C  3.56176   1.82145   -1.01374    -1.65648      1.50884   -1.64833  
C  4.73037   2.3146    -0.445432   -0.606812    -0.950454   0.509553 
C  5.3662    3.42309   -0.906677   -0.0438       1.33334   -1.60468  
C  4.86061   4.07635   -2.04152    -0.185914    -0.581867   0.0242653
N  5.53471   5.24559   -2.56169     0.127604     0.412818  -1.2155   
O  5.22214   6.33095   -2.13847    -0.262605     0.0891275  0.711554 
O  6.31451   5.11308   -3.48958    -0.172116    -0.610289   0.460475 
C  3.74593   3.55389   -2.71179     0.829148     0.391365  -0.326007 
C  3.11279   2.45427   -2.18848     0.352568     0.141884   0.226308 
C  0.843851 -1.02881    1.17963     0.698179     0.0991453  1.13408  
C  0.212172 -2.15776    1.59931    -0.629281    -0.606738   0.402833 
H -2.40304  -3.19414    3.66948     0.000956502  0.168864   0.261095 
H -3.0624   -4.66157    2.92018     0.179469     0.880246  -0.396496 
H -3.65581  -3.02146    2.43776    -1.27209      0.382245   0.121971 
H -0.923094 -5.2398     1.58041     0.103979    -0.889301  -0.107785 
H -2.38744  -5.19492    0.519986    0.655256     0.792768   0.431885 
H -0.854969 -4.38158    0.0862853   0.351814     0.396016  -0.781574 
H -2.88115  -1.34208    0.532167   -0.364842     0.271882   0.10186  
H -1.72609   0.833892   0.00388438 -0.0444509   -0.270987  -0.0307476
H  0.76103   1.62771   -0.448568    0.626782     1.36713   -0.700201 
H  3.23332  -0.114162  -0.499385    0.539144    -1.42661    0.811257 
H  5.13669   1.81343    0.391596    0.30467     -0.441547   0.811838 
H  6.27813   3.84355   -0.526843    0.110226    -0.255562   0.52466  
H  3.4436    3.92976   -3.68833     0.0449727    0.19493    0.408599 
H  2.28499   2.04926   -2.73075    -0.364712    -0.14895   -0.0129075
H  1.90924  -0.881893   1.37153    -0.232251    -0.422524  -0.132185 
H  0.736753 -2.97192    2.10817    -0.184549     0.282297  -0.361515 
36
Energy=-232.680278832 Properties=species:S:1:pos:R:3:forces:R:3
C  3.69357    2.35178   -4.82533   0.0908015  -0.528717   1.9466   
N  3.36438    2.73113   -3.436    -0.0624786   0.701371  -1.18188  
C  3.55137    4.11604   -3.06929   0.654033    0.0114945 -1.33842  
C  2.87571    1.88372   -2.47437  -0.395267   -1.00277    0.592246 
C  1.57828    1.32979   -2.55171   0.642602    0.246157  -0.1115   
C  1.09051    0.487762  -1.58426   0.350048    0.0825506  0.465622 
C  1.88093    0.211364  -0.43855  -1.60194     1.51447   -1.6956   
C  1.24258   -0.410221   0.675093 -0.278579   -2.13829    1.17794  
C -0.0375671 -0.777383   0.952982  1.26042     1.19012   -0.589792 
C -0.609557  -1.51157    2.0673    1.10013    -1.56733    0.615415 
C -1.24239   -1.00991    3.19853   0.306752    0.585124  -0.565103 
C -1.5827    -1.7858     4.26059  -0.204839   -1.79986    0.569712 
C -1.33942   -3.16694    4.20154  -0.117863   -0.443711  -0.499487 
N -1.72436   -4.03967    5.28804   0.681817   -0.406033   0.0431108
O -2.11102   -3.53518    6.31314  -0.414932    0.670787   0.384772 
O -1.5695    -5.24404    5.17801  -0.0173067   0.328055  -0.599369 
C -0.800746  -3.73399    3.03834  -0.606568   -0.170663   0.276925 
C -0.436915  -2.9074     2.00478  -0.139157    0.232412   0.140301 
C  3.14188    0.812571  -0.37615   0.204268   -1.44288    1.35274  
C  3.68282    1.5711    -1.36695  -0.091283    0.417568  -0.751293 
H  3.20329    1.40959   -5.03908  -0.101757   -0.103328  -0.114166 
H  4.79169    2.19533   -4.94327  -0.556047    0.299209   0.0426134
H  3.3215     3.12352   -5.44515  -0.130211    0.639839  -0.911358 
H  4.58437    4.31696   -3.34331   0.269947    0.742468  -0.137353 
H  2.87619    4.85506   -3.59513   0.415469   -0.846004   0.3271   
H  3.47945    4.25907   -2.02065  -0.341031   -0.018439   0.862017 
H  0.967961   1.6687    -3.36514  -0.2129     -0.183696  -0.356092 
H  0.0923775  0.058398  -1.63646   0.262713    0.212038  -0.149423 
H  2.02815   -0.839286   1.27692  -0.0532601   0.0541579  1.01466  
H -0.81362   -0.511402   0.29419  -0.79184     0.737211  -0.959087 
H -1.45733    0.0239355  3.24158  -0.095598    0.950282   0.0286384
H -2.08776   -1.46583    5.15234   0.00459639  0.502139   0.0732506
H -0.769904  -4.81328    2.89517   0.178962    0.295203   0.35883  
H -0.0590502 -3.35972    1.11261   0.2871     -0.0060597 -0.330606 
H  3.73988    0.516063   0.488684  0.0171467   0.342491  -0.097715 
H  4.71128    1.94243   -1.32995  -0.513945   -0.0973819  0.115738 
36
Energy=-232.462310593 Properties=species:S:1:pos:R:3:forces:R:3
C -3.29951   -3.7317   -0.239898   1.74617     0.381512   0.603341  
N -1.87615   -3.73571  -0.635442  -2.17947    -0.905788  -0.116368  
C -1.39027   -4.95754  -1.23295   -0.285186   -0.766678   1.18644   
C -1.0109    -2.68013  -0.49855    0.547957    0.800332   0.288492  
C -1.14514   -1.49667  -1.25852    0.0662143  -0.763318   0.390315  
C -0.273519  -0.445504 -1.12355    1.15848     0.589515   0.600933  
C  0.833953  -0.567551 -0.244686  -0.961805   -1.18322   -0.213444  
C  1.93319    0.300288  0.0446825  0.492139    2.781     -0.115487  
C  1.81224    1.62051   0.349944  -0.551016    0.555389   0.192684  
C  2.74818    2.72028   0.57303    2.08279    -2.17803   -0.321496  
C  2.58041    4.08586   0.770159  -1.00475    -0.584725  -0.22023   
C  3.62162    4.95524   0.846526   1.89753     0.0302422 -0.0375795 
C  4.93211    4.4568    0.780137   0.00915129 -0.285033   0.318942  
N  6.06081    5.35321   0.896426   0.801167   -0.521644  -0.0325098 
O  6.09134    6.33878   0.201766  -0.661338    0.569796  -0.308651  
O  6.99335    5.04049   1.61696   -0.525959   -0.41147    0.108012  
C  5.15215    3.07551   0.688766   0.344044    0.348299   0.525472  
C  4.07077    2.23778   0.576036   0.495297    0.697467   0.122674  
C  0.95852   -1.77029   0.45764    0.700486    0.260149   0.811933  
C  0.0545544 -2.78539   0.412091  -0.611281   -0.500725  -0.363784  
H -3.54171   -2.74199   0.128361  -0.125576    0.14629   -0.0113942 
H -3.48343   -4.45481   0.589279   0.132207    0.278884  -0.60408   
H -3.85327   -3.95941  -1.1115    -0.991479   -0.336185  -0.634119  
H -0.619186  -5.31088  -0.552416   0.255909   -0.739812  -0.00132658
H -2.1617    -5.77166  -1.37652    0.648983    1.189      0.327104  
H -0.913208  -4.7584   -2.15925    0.295328    0.188443  -1.10459   
H -1.91588   -1.49886  -2.00349   -0.316473    0.266851  -0.0905015 
H -0.369875   0.468222 -1.70594   -0.0727146  -0.245679   0.0717403 
H  2.92739   -0.116705  0.0116197 -0.0362332  -0.300824  -0.165941  
H  0.862666   2.02716   0.54984   -1.70439    -0.0620181 -0.291957  
H  1.59866    4.4686    0.851265  -0.933127    0.332357   0.0441601 
H  3.56164    6.01375   1.01573   -0.522469    0.173093  -0.0820665 
H  6.14637    2.64971   0.817357  -0.148684    0.353975  -0.284964  
H  4.25572    1.1852    0.541167   0.0587604  -0.198576  -0.0886605 
H  1.78498   -1.79128   1.17177   -0.180936   -0.341122  -0.171366  
H  0.12946   -3.67019   1.05124    0.0802722   0.382249  -0.331723  
36
Energy=-233.781357092 Properties=species:S:1:pos:R:3:forces:R:3
C  1.81183   -4.6496   -3.21999    0.901645   0.338102     0.336112 
N  2.59978   -4.22986  -2.08149   -0.347759   1.18046      0.156089 
C  3.43747   -5.22227  -1.48725    0.492411   0.315367     0.486621 
C  2.36399   -3.02291  -1.42655    0.115222   0.118436    -0.705936 
C  2.04102   -1.80647  -2.12997    0.162842  -1.68114     -0.544279 
C  1.74397   -0.64964  -1.48306    0.2544     0.149835     0.744247 
C  1.77293   -0.595136 -0.0707774 -0.23676    0.206503    -0.0942281
C  1.26939    0.531346  0.695691   0.267011  -1.32627      0.786775 
C  0.819052   1.69998   0.238875  -0.199591   0.342857    -1.05116  
C  0.279771   2.79795   0.971795  -0.422097   0.865852    -0.648942 
C  0.295489   2.87371   2.35566    0.381052  -0.423473     0.321081 
C -0.151831   3.99511   3.00545   -0.110682   0.108181     0.333593 
C -0.668707   5.0796    2.29126    0.58176   -0.812007    -0.0271138
N -1.10587    6.23536   2.99138    0.85957   -0.0957274    0.538164 
O -0.897731   6.3327    4.19342   -0.163745  -0.44119     -0.342285 
O -1.5835     7.11677   2.32753   -0.726889   0.894607    -0.579777 
C -0.661793   5.03877   0.881471  -0.736985  -0.0297148    0.848434 
C -0.256245   3.90126   0.237206   0.510585  -0.373645     1.0131   
C  2.18609   -1.75289   0.602074  -0.4099     0.381141     0.648856 
C  2.48585   -2.93104  -0.0389619 -0.266279   0.141448     0.255335 
H  1.58053   -5.68483  -3.06317   -0.399083  -0.589069    -0.0900514
H  2.41095   -4.55882  -4.11906    0.0452373 -0.000455881 -0.46034  
H  0.920851  -4.05905  -3.30948   -0.398943   0.213044    -0.0269679
H  4.10093   -4.71254  -0.776786  -0.0835099 -0.317436    -0.135219 
H  2.88833   -6.00219  -0.984719  -0.483695  -0.298455     0.518836 
H  4.05575   -5.75197  -2.20332    0.147236   0.230746    -0.53309  
H  1.99495   -1.83733  -3.22829    0.0501981 -0.0509205    0.586596 
H  1.53185    0.240049 -2.04725   -0.145578   0.0604991   -0.0868683
H  1.18353    0.273429  1.7675     0.165508   0.418785    -0.532054 
H  0.827744   1.89561  -0.834914   0.146184  -0.207065     0.162023 
H  0.728179   2.02506   2.89096   -0.256686   0.470697     0.0411557
H -0.0953862  4.03293   4.08293   -0.127172   0.150513     0.0368787
H -1.11387    5.88867   0.400362   0.148039   0.0496235   -0.362576 
H -0.283045   3.84007  -0.822178  -0.0160427  0.0290709   -0.620144 
H  2.17317   -1.75847   1.70356    0.110144   0.105223    -0.584475 
H  2.66383   -3.77337   0.61638    0.192355  -0.12442     -0.388389 
36
Energy=-231.935391187 Properties=species:S:1:pos:R:3:forces:R:3
C  6.61937   -0.596486  -2.0818   -0.425043  -0.376341   0.557306   
N  5.98219   -0.911429  -0.821425 -0.208595   0.537987   0.0340552  
C  6.69852   -1.78466    0.052695  0.0696036  0.0811142  0.692024   
C  4.64788   -0.604615  -0.56308   0.172134   0.696544  -0.231587   
C  4.0335     0.624092  -1.00088   1.73383   -1.01277   -0.150472   
C  2.71507    0.886976  -0.806928 -1.76201   -0.393531   0.848507   
C  1.8951    -0.0434499 -0.128464 -0.485048  -2.57758    0.814518   
C  0.425534  -0.364827   0.154003 -0.280674   2.66364   -1.77055    
C -0.304226   0.681732   0.540462  0.391242   1.73007    0.742923   
C -1.69746    1.04963    0.749537 -1.55894   -2.8221     0.44389    
C -2.40014    1.86784   -0.121007  1.05026    0.102639  -0.177424   
C -3.77099    1.89207   -0.114174 -0.718701   0.164477   0.30245    
C -4.49742    1.11806    0.794979  1.65782   -0.459965  -0.903379   
N -5.91631    1.13754    0.721355 -1.09057   -1.22034    0.171743   
O -6.52831    0.307857   0.061984  0.889321   0.539957   0.111333   
O -6.45147    1.9396     1.4397   -0.41328    0.829604   0.3362     
C -3.80448    0.251795   1.66599  -1.09462    1.17658   -0.0268597  
C -2.43594    0.262673   1.68739   0.149399   0.764305  -1.09384    
C  2.52077   -1.18847    0.382694  0.274516  -0.32138   -0.23916    
C  3.8524    -1.46918    0.190872  0.0176123 -0.237608  -0.0826723  
H  6.02877   -1.08435   -2.83212  -0.184438  -0.0504399 -0.984655   
H  7.61833   -1.01765   -2.0964    0.0717531  0.109181  -0.000234507
H  6.66332    0.46259   -2.24618   0.0652817  0.552458  -0.199576   
H  6.70552   -1.32452    1.04919   0.0260186 -0.310898   0.0818684  
H  6.28224   -2.77766    0.107866 -0.4163    -0.496598   0.142778   
H  7.72715   -1.94447   -0.250579  0.133918   0.370788  -0.194446   
H  4.65333    1.34953   -1.54761  -0.366945  -0.418428   0.314187   
H  2.30338    1.82603   -1.12868  -0.15692    0.131597  -0.213505   
H -0.0567158 -1.25818   -0.284209  0.692068   0.496289   0.549649   
H  0.197536   1.58875    0.882393  0.925315  -0.0862516 -0.371191   
H -1.81187    2.44343   -0.83976  -0.402242  -0.136952   0.136562   
H -4.28676    2.51698   -0.827644 -0.103336   0.0214709  0.0357     
H -4.4251    -0.279956   2.36616   0.213795  -0.377472   0.137153   
H -1.89999   -0.353895   2.36515   0.274198  -0.412348   0.331376   
H  1.90159   -1.95573    0.874023  0.419629   0.488012  -0.162961   
H  4.16494   -2.44767    0.530814  0.439954   0.254276   0.0182936  
36
Energy=-233.06575818 Properties=species:S:1:pos:R:3:forces:R:3
C  4.90482  -4.31195   -0.274506   0.430612    0.834257  -0.420506  
N  5.16808  -2.88929   -0.280416  -1.10906     0.415335  -0.366907  
C  6.51771  -2.49284   -0.0332961  0.0540389   0.781015   0.214206  
C  4.1399   -1.94916   -0.264143  -0.110912   -0.39678   -0.561177  
C  2.92344  -2.11381   -1.02043    1.43541    -1.02348    0.333404  
C  1.896    -1.22844   -0.946448   0.00589776  0.938866   0.282128  
C  2.00342  -0.0785008 -0.131298  -0.00437345 -0.116562   0.181843  
C  0.918464  0.836459   0.182876   0.014528    0.453198   0.661066  
C -0.287168  0.849618  -0.385863  -1.22345    -1.00866   -2.04997   
C -1.51306   1.64583   -0.381843   1.50754     2.09244    2.15775   
C -2.78722   1.14593   -0.163466   0.464473   -0.803856  -0.280101  
C -3.81195   1.9714     0.221761  -0.521526    0.336599  -0.00260691
C -3.60807   3.34598    0.371126   1.16579    -0.395452   0.197105  
N -4.65204   4.18707    0.844244  -0.426167    0.445607  -1.18627   
O -4.74776   5.3272     0.409916   0.618294   -0.315912   0.291695  
O -5.4814    3.67334    1.54706   -0.621683   -0.400844   0.845682  
C -2.31193   3.87125    0.18849   -1.15676     0.0764448 -0.758138  
C -1.30165   3.05264   -0.238916  -0.754708   -0.737034   0.244066  
C  3.22662   0.126757   0.520976  -0.493348    0.392765   0.506425  
C  4.27296  -0.762103   0.458269  -0.392516    0.1301     0.223281  
H  5.24865  -4.675      0.674056   0.0502953  -0.598063   0.638558  
H  5.48248  -4.78692   -1.0595     0.0824261  -0.243699  -0.261127  
H  3.85999  -4.5107    -0.413891  -0.364983   -0.0912214  0.025547  
H  6.49766  -1.44115    0.280241   0.416047   -0.435595  -0.120582  
H  7.00985  -3.09179    0.715995  -0.0615098  -0.265471   0.640233  
H  7.16195  -2.57207   -0.901787  -0.0735137  -0.0345091 -0.615173  
H  2.8164   -3.01329   -1.644      0.0976319   0.493519   0.319046  
H  1.01649  -1.3776    -1.54565   -0.175813   -0.109052   0.02464   
H  1.13365   1.4686     1.06421   -0.208446   -0.0675388 -0.688652  
H -0.506571  0.150114  -1.19452    0.712444   -0.62874    0.0188517 
H -2.91614   0.0652324 -0.260625  -0.201748    0.37989    0.108309  
H -4.78423   1.54347    0.41442   -0.0923619   0.126847   0.0100007 
H -2.23895   4.94128    0.277254   0.358742    0.124131   0.117513  
H -0.330218  3.44042   -0.419747   0.565952    0.204402  -0.00740808
H  3.32616   0.987259   1.20149   -0.0648038  -0.372785  -0.478085  
H  5.10294  -0.535234   1.11427    0.0775615  -0.180161  -0.24464   
36
Energy=-229.748867529 Properties=species:S:1:pos:R:3:forces:R:3
C  6.65559    -1.74836   0.149814  -0.792642   0.692314  -0.121136 
N  6.04527    -0.574628 -0.43668   -0.877516  -0.0325916 -0.249575 
C  6.85164     0.603507 -0.480608   0.435183   0.272245   0.752373 
C  4.68583    -0.497719 -0.732147   0.204873  -0.633379  -0.386791 
C  3.94347    -1.60893  -1.2734     1.7017     0.385923   0.258794 
C  2.60452    -1.55011  -1.49415   -1.14175    0.579554   0.239539 
C  1.8889     -0.361693 -1.22229   -1.11301    0.792106   4.60743  
C  0.424821   -0.404893 -0.0377055  0.700537  -0.549074  -5.83737  
C -0.354755    0.457232  0.615125   1.55966    0.447347   1.98825  
C -1.79087     0.475598  0.890485  -0.362928  -1.10967   -2.68815  
C -2.54359     0.919188  1.96646    1.30289    0.165668   0.285664 
C -3.89693     1.10614   1.85077   -0.611031   0.0991662 -0.0604476
C -4.56058     0.821119  0.654242   1.21551    0.232221  -0.434315 
N -5.94992     1.08764   0.513345  -0.579076  -1.25649    0.278902 
O -6.64332     0.324046 -0.145306   0.669968   0.351368  -0.202467 
O -6.39801     1.98222   1.18016   -0.322576   0.946725   0.397498 
C -3.80982     0.402426 -0.46392   -0.920266  -0.513708   0.773534 
C -2.4666      0.174256 -0.332955  -0.607126   0.40233    1.00478  
C  2.63356     0.745027 -0.792787  -0.528638   0.256345   0.219045 
C  3.98754     0.698941 -0.561618  -0.130856   0.224881  -0.2489   
H  5.84204    -2.32114   0.549649  -0.218286  -0.683154   0.243094 
H  7.30128    -1.44371   0.965765   0.181552  -0.0347731  0.156111 
H  7.21409    -2.31293  -0.571253   0.366646  -0.397657  -0.395733 
H  7.71907     0.418756  0.166083  -0.0352251  0.287703  -0.280352 
H  7.1809      0.878243 -1.4698     0.260551  -0.257407  -0.617821 
H  6.3426      1.48825  -0.114945  -0.102304   0.0772116  0.32858  
H  4.48205    -2.54701  -1.47169   -0.248025   0.553691   0.0294111
H  2.09468    -2.39427  -1.92112   -0.164643  -0.296499   0.165132 
H -0.00488021 -1.1073   -0.775711  -0.678314  -0.289626   1.39155  
H  0.100492    1.20399   1.26817    0.455108   0.180186  -0.254676 
H -1.99938     1.16045   2.88275   -0.403947  -0.0690344 -0.14624  
H -4.44739     1.48336   2.69946   -0.14368   -0.0508104 -0.0336417
H -4.39138     0.160137 -1.33642    0.193087   0.054419  -0.344045 
H -1.89477    -0.179584 -1.15428    0.216431  -0.0975582 -0.461506 
H  2.10009     1.67124  -0.526299   0.242691  -0.554018  -0.145868 
H  4.40301     1.59051  -0.110883   0.275454  -0.175957  -0.210657 
36
Energy=-229.777203936 Properties=species:S:1:pos:R:3:forces:R:3
C  4.57722  -4.01166    2.56109   -1.03823   -0.113538   0.257584  
N  3.16423  -3.8313     2.30769   -0.345368   1.57011    0.507888  
C  2.37348  -5.01712    2.21496   -0.0515569 -0.186835  -0.952205  
C  2.63524  -2.60027    1.92559    0.283563   0.220028   0.555115  
C  3.08132  -1.35215    2.4931     0.180648  -1.82304    0.200428  
C  2.61169  -0.150892   2.06719   -0.68154    1.13007   -1.34157   
C  1.62799  -0.0888749  1.05385   -0.525452  -0.93056   -4.61315   
C  1.39793   0.664321  -0.612915   0.941398   2.80623    5.03229   
C  0.181734  1.0197    -1.02736   -0.707506  -1.56026    0.842916  
C -0.436515  2.17388   -1.6312     1.13587    0.871937  -2.65784   
C -0.469039  3.38374   -0.955734   0.402799  -0.476203   0.566966  
C -0.788328  4.54683   -1.60776   -0.350522   0.663274  -0.355146  
C -1.124     4.53953   -2.96445    0.697289  -1.20009    0.182764  
N -1.38492   5.75277   -3.65793   -1.38671    0.379513   0.134553  
O -2.36583   5.82381   -4.38625    0.617442  -0.557392   0.0337028 
O -0.699172  6.69899   -3.37488    0.723393   0.630074   0.110741  
C -1.06328   3.32553   -3.67981   -1.04462    0.891448   0.486964  
C -0.787745  2.16005   -3.01708    0.263588   0.357516   1.17283   
C  1.12627  -1.30813    0.578988  -0.228155  -0.376297   0.04414   
C  1.59453  -2.53048    0.997831  -0.146671  -0.198634   0.00507391
H  4.92035  -4.73235    1.84509    0.608662  -0.4135    -0.454689  
H  4.71317  -4.41805    3.55702    0.195352  -0.0885943  0.340743  
H  5.10654  -3.08354    2.46618    0.186511   0.30708   -0.111562  
H  2.62072  -5.48849    1.25504   -0.188024  -0.51164    0.0266493 
H  2.53591  -5.71447    3.021      0.564436  -0.148427   0.362995  
H  1.30499  -4.83386    2.2337    -0.0854495  0.447654  -0.0878932 
H  3.86057  -1.38239    3.26849   -0.545606   0.0277039 -0.325405  
H  2.95438   0.754149   2.53442    0.260784   0.232944  -0.0568884 
H  2.23621   1.3849    -0.639625  -0.449559  -0.455644  -0.579041  
H -0.651085  0.324854  -0.905015   0.0887732 -0.453045   0.597203  
H -0.177436  3.36848    0.0972177 -0.138034   0.220837  -0.376254  
H -0.772735  5.47594   -1.05814   -0.0804619  0.106595  -0.091283  
H -1.37619   3.38797   -4.70761    0.180976  -0.311042  -0.221932  
H -0.777897  1.2327    -3.5335     0.102944  -0.521227  -0.350985  
H  0.394345 -1.29514   -0.24417    0.373455  -0.27176    0.730411  
H  1.20458  -3.37897    0.45131    0.185576  -0.265302   0.383891  
36
Energy=-233.505168362 Properties=species:S:1:pos:R:3:forces:R:3
C  6.26755   2.0455    -1.71723   -0.37468     0.179068   1.02763   
N  5.94731   1.23588   -0.56168   -0.998374   -0.373885  -0.261779  
C  7.04173   0.596834   0.0968809  0.414006    0.101185   0.430837  
C  4.64013   0.858868  -0.261     -0.00644215  0.699629  -0.0622119 
C  3.51954   1.75454   -0.405608   1.73187     0.103268  -0.467397  
C  2.23981   1.36045   -0.177618  -0.32963    -0.695332   0.539569  
C  1.96551   0.0402151  0.246752  -0.0730564  -0.23783   -0.00368665
C  0.645197 -0.560844   0.340912   0.948294   -0.609963  -0.250926  
C -0.517441  0.082066   0.230797  -0.266497    1.00731   -0.271632  
C -1.83935  -0.452679   0.243008  -0.935366    0.757804  -0.187332  
C -2.12483  -1.77516    0.544053   0.513944   -0.304897   0.190712  
C -3.42072  -2.21385    0.633849  -0.37271    -0.318007  -0.143645  
C -4.48976  -1.34726    0.389872   0.91121     0.680932   0.867042  
N -5.81792  -1.82076    0.57011   -0.643737    1.04009   -0.494197  
O -6.67588  -1.10992    1.07638    0.774348   -0.032275   0.00729016
O -6.05229  -2.888      0.0683543 -0.212731   -1.3328    -0.100525  
C -4.22375   0.0106055  0.116626  -0.449961   -0.946328  -0.293409  
C -2.92941   0.435504  -0.0160885  0.444409   -1.0217     0.469847  
C  3.0667   -0.793781   0.48265   -0.43311    -0.563171  -0.172047  
C  4.36615  -0.409878   0.252728  -0.354085   -0.234322  -0.132925  
H  7.33152   1.99641   -1.84123    0.411277    0.0961302 -0.335804  
H  5.98784   3.07255   -1.51127   -0.053959    0.401814  -0.200028  
H  5.75533   1.69198   -2.59088   -0.252612   -0.142375  -0.545824  
H  7.25951   1.16902    1.00789    0.161355   -0.240817   0.125076  
H  6.85791  -0.436094   0.345185  -0.198875   -0.228519   0.266949  
H  7.94283   0.568796  -0.505466   0.0890655   0.247818  -0.264038  
H  3.71432   2.77924   -0.754057  -0.0568117  -0.581134   0.175159  
H  1.43647   2.06761   -0.274666  -0.103046    0.0721044 -0.154566  
H  0.677738 -1.66538    0.381024  -0.120008    0.703454   0.228653  
H -0.520961  1.16548    0.0982229  0.229216   -0.192833   0.10074   
H -1.27407  -2.42711    0.756539  -0.543863    0.0367297 -0.0493598 
H -3.60731  -3.2429     0.901829  -0.173743   -0.0265776 -0.0400176 
H -5.09149   0.608034  -0.103094   0.0760355   0.402185   0.104065  
H -2.71339   1.44545   -0.261242   0.0682506   0.594883  -0.153326  
H  2.88558  -1.8424     0.767381   0.0444507   0.612363  -0.0262206 
H  5.0991   -1.199      0.356393   0.135568    0.346006   0.0773302 
36
Energy=-229.556611054 Properties=species:S:1:pos:R:3:forces:R:3
C  6.16873   -1.90773    1.94596   -1.02358   -0.191651   -0.89522   
N  5.9025    -1.04338    0.81626   -0.531701  -0.219677    0.00948653
C  6.92271   -0.0850755  0.53217   -0.332896   1.06284    -0.196642  
C  4.65277   -0.949543   0.207453   0.200208  -0.674642   -0.0119385 
C  3.81412   -2.09848   -0.0280541  1.72398    0.230888    0.490039  
C  2.5681    -1.99251   -0.558323  -0.801716   0.685537   -0.340096  
C  2.05739   -0.728196  -0.931209  -1.67478    2.05824     4.07298   
C  0.40364   -0.323129  -0.202335   1.8099    -1.81572    -5.12956   
C -0.399524   0.670814   0.177389   1.14782    1.00581     2.37113   
C -1.84397    0.909554   0.109332   0.0702074 -2.06417    -2.66356   
C -2.66071    1.82952    0.747835   1.39732    0.0115054   0.565182  
C -3.91586    2.10798    0.271482  -0.557996  -0.00178683 -0.29037   
C -4.41998    1.44593   -0.851418   1.63516    0.652222    0.511325  
N -5.70884    1.80441   -1.32954   -0.397573   0.536432   -1.33162   
O -5.89796    2.87494   -1.89159    0.544805  -0.443027    0.761354  
O -6.54577    0.945876  -1.23918   -0.727813  -0.64256     0.232548  
C -3.59353    0.531943  -1.5376    -1.35696    0.0304564   0.614299  
C -2.35858    0.223272  -1.03453   -0.785009   0.965823    0.684586  
C  2.9163     0.370505  -0.793579  -0.794263   0.438423    0.00221995
C  4.17752    0.278736  -0.255324  -0.0151061  0.0862505  -0.383397  
H  6.59411   -2.80543    1.54223    0.51307   -0.835829    0.192515  
H  5.2219    -2.15111    2.41476   -0.116397  -0.109378    0.267624  
H  6.82627   -1.44977    2.65905    0.24452    0.249888    0.236846  
H  6.47463    0.908776   0.659687   0.593226   0.170025    0.0388565 
H  7.79217   -0.181297   1.16237   -0.0329792 -0.137879    0.497227  
H  7.31704   -0.148782  -0.475818  -0.219964  -0.160501   -0.508176  
H  4.18907   -3.08694    0.274803  -0.14223    0.546183   -0.207467  
H  1.98599   -2.87761   -0.738837  -0.246478  -0.171006    0.233259  
H  0.0813571 -1.04523   -0.975235  -1.28188   -0.0427744   1.09605   
H -0.0269597  1.42625    0.871563   0.722975   0.131367   -0.137511  
H -2.23539    2.35332    1.60732   -0.358707  -0.0505021  -0.203415  
H -4.51292    2.85353    0.774714  -0.100752  -0.029449   -0.0166795 
H -4.06226    0.0290119 -2.36557    0.283128  -0.134055   -0.297872  
H -1.74074   -0.492505  -1.51691    0.207631  -0.287515   -0.32024   
H  2.53249    1.37571   -1.02965    0.120673  -0.570318    0.159864  
H  4.67344    1.22664   -0.0933552  0.284158  -0.279461   -0.103631  
36
Energy=-230.288945323 Properties=species:S:1:pos:R:3:forces:R:3
C  3.66947   -3.50039  -3.66046   -0.735979  -0.159108    0.312986  
N  2.49081   -3.7527   -2.85999   -0.0937479  0.24446     1.06775   
C  1.53696   -4.67398  -3.39066   -0.376586   0.198817   -0.921145  
C  2.16599   -2.97843  -1.74811    0.81225   -0.255729    0.176685  
C  3.15809   -2.49528  -0.820128   0.0189232 -1.18799    -1.29158   
C  2.8439    -1.68335   0.222483  -0.686765   0.22494     0.418636  
C  1.50137   -1.30438   0.451297   0.267791   3.8404     -3.09326   
C  1.39389    0.475235  0.710861  -0.624396  -4.9946      3.08773   
C  0.795538   1.64132   0.467102   0.0845886 -1.21519    -1.81829   
C  0.381231   2.63423   1.40324   -0.334582   1.28014    -0.174727  
C  0.784534   2.668     2.72887    0.398242  -0.444829    0.0728774 
C  0.415273   3.70042   3.55203   -0.0851387  0.197117    0.415478  
C -0.407291   4.72992   3.08634    0.638333  -0.16306    -1.06569   
N -0.711631   5.83466   3.92796   -1.28856   -0.248474   -0.191863  
O -1.50964    6.68534   3.55754    0.522461  -0.277276   -0.334426  
O -0.263677   5.78626   5.04273    0.643788   0.29558     1.05848   
C -0.800576   4.73453   1.73189   -0.435573  -0.201563    1.03566   
C -0.467575   3.68051   0.92466    0.834264  -0.455297    0.723239  
C  0.53096   -1.85938  -0.393738  -0.53236    1.04093     0.38137   
C  0.834559  -2.67887  -1.45444   -0.122252  -0.0905619   0.366323  
H  3.53594   -2.51767  -4.06817    0.427019   0.758083   -0.428613  
H  3.71146   -4.21326  -4.47627    0.140806  -0.103599    0.0419012 
H  4.56383   -3.56113  -3.07136    0.507356   0.00445529  0.214151  
H  1.75714   -4.77701  -4.46102   -0.298188  -0.235276    0.20907   
H  1.54625   -5.64258  -2.91727    0.433654  -0.531616    0.277921  
H  0.510721  -4.33895  -3.28971   -0.114376   0.237075   -0.16711   
H  4.20964   -2.76498  -0.995809  -0.59661    0.107481    0.102244  
H  3.61171   -1.36553   0.903887   0.194168   0.31287    -0.0247818 
H  1.55022    0.127192  1.74869    0.181086   1.75403     0.359577  
H  0.566803   1.92206  -0.562573  -0.0908355 -0.25371    -0.00948054
H  1.44828    1.8668    3.06279   -0.268367   0.40772     0.108633  
H  0.773778   3.71152   4.57033   -0.0991587  0.129423    0.0644468 
H -1.46735    5.53273   1.45538    0.0441751  0.0933701  -0.385148  
H -0.789981   3.64956  -0.0862086 -0.190835   0.0370588  -0.599443  
H -0.518328  -1.54669  -0.272518   0.581093  -0.0679235  -0.0410585 
H -0.0030437 -2.92572  -2.09332    0.244306  -0.278151    0.0514484 
36
Energy=-230.095038252 Properties=species:S:1:pos:R:3:forces:R:3
C  5.92654  -1.68636    2.44104   -0.538632  -0.750717    -0.141986 
N  4.7223   -2.47175    2.27811   -1.29689    0.490069     0.112822 
C  4.87716  -3.88983    2.20705    0.522342  -0.287911     0.188238 
C  3.49718  -1.89346    1.95264    0.219443   0.509034     0.615372 
C  3.05925  -0.636032   2.50577    1.2964    -1.11695      0.411753 
C  1.89566  -0.0433228  2.13197   -0.547296  -0.418217    -0.18576  
C  1.04647  -0.670187   1.19161    2.70515    2.48258     -3.30814  
C  0.50167   0.557548   0.0691236 -2.87809   -3.16462      2.64036  
C  0.414112  1.10424   -1.14358    2.67158   -1.35753      0.239477 
C -0.582896  1.76092   -1.95768   -1.62999    1.91816      1.41631  
C -1.63096   1.04083   -2.50914    0.400497  -0.616894     0.283166 
C -2.73465   1.67775   -3.01516   -0.346119   0.291437    -0.626087 
C -2.81799   3.07287   -3.02054    0.548409  -0.454051     1.32097  
N -4.01132   3.69403   -3.4798     0.335569   1.28419     -0.106413 
O -4.41478   4.73142   -2.97112    0.46039   -0.643628     0.199495 
O -4.49186   3.21046   -4.47023   -0.77628   -0.685311    -0.723403 
C -1.77936   3.82458   -2.43281   -0.628707  -0.233122    -1.11191  
C -0.659626  3.18858   -1.96894   -0.245931  -1.27001     -0.125979 
C  1.42937  -1.93863    0.735258  -0.961074   0.633178    -1.01006  
C  2.60518  -2.54849    1.10178   -0.240636   0.000283355  0.162973 
H  6.217    -1.392      1.4517     0.578686   0.572197    -0.551217 
H  6.70858  -2.30721    2.86349    0.0388165 -0.0534983    0.16748  
H  5.75395  -0.833299   3.06801   -0.0218044  0.393437     0.238599 
H  5.28725  -4.2225     3.1693    -0.0679223 -0.201399    -0.0776111
H  3.96494  -4.42232    1.99099   -0.403538   0.112746     0.339323 
H  5.55934  -4.20355    1.42486    0.488426   0.0475892   -0.314834 
H  3.71794  -0.12605    3.2237    -0.367957  -0.308955    -0.369451 
H  1.59619   0.88289    2.58726    0.0595615  0.317379    -0.138709 
H -0.393802  0.460756   0.710548  -0.795021   1.55182     -0.936907 
H  1.28892   1.10469   -1.79632    0.683147  -0.372775     0.205286 
H -1.55516  -0.0485218 -2.46978   -0.244882   0.372298    -0.0726476
H -3.54672   1.08463   -3.408     -0.101201   0.112613    -0.0756593
H -1.89055   4.89207   -2.51195    0.195508   0.187126     0.339636 
H  0.148128  3.74308   -1.56051    0.431895   0.34244      0.298874 
H  0.814699 -2.43263   -0.0339122  0.29625    0.335528     0.348148 
H  2.8271   -3.46518    0.571583   0.159894  -0.0185213    0.348485 
36
Energy=-229.973421978 Properties=species:S:1:pos:R:3:forces:R:3
C  5.18763   3.72918    -1.92507   -0.828273  -0.862764    0.354527  
N  4.40588   2.70538    -2.5847     0.354337  -0.411741    0.183971  
C  4.06912   2.97609    -3.94595   -0.306392  -0.607549   -0.426476  
C  3.79113   1.65642    -1.90423    0.748204   0.0397662   0.298299  
C  4.41952   0.969123   -0.803504   0.424274   1.09992    -1.24192   
C  3.78793  -0.00575072 -0.0994483 -1.12663   -0.577453    0.369169  
C  2.4785   -0.405058   -0.452024  -3.67483    2.82787     1.22506   
C  1.03933  -0.323682    0.772061   4.21752   -3.75854    -1.40088   
C -0.278647 -0.514458    0.710895   1.36697    1.93211    -0.880873  
C -1.07303  -1.28829     1.627     -0.938574  -1.53106    -0.148958  
C -1.41538  -1.05925     2.95041    0.597425   0.885844   -0.369278  
C -2.27503  -1.89814     3.61157   -0.24708   -0.391278    0.354698  
C -2.80279  -3.0275      2.97962    0.59258    0.974363   -0.234165  
N -3.70626  -3.87068     3.67954   -0.491179   0.721706    0.630143  
O -3.97315  -3.62968     4.84932    0.492324   0.00690087 -0.418774  
O -4.24389  -4.73642     3.04145   -0.334907  -0.972138   -0.472421  
C -2.49614  -3.26077     1.62287    0.113391  -0.472145    1.11071   
C -1.6034   -2.44719     0.979012  -0.221701   0.812998    0.924598  
C  1.91362   0.195957   -1.58494   -0.467036  -0.237502    0.168975  
C  2.53923   1.18589    -2.30429   -0.0527401 -0.156496   -0.292215  
H  5.66089   3.23959    -1.09674    0.517451   0.131943    0.509819  
H  4.51275   4.48671    -1.5427    -0.0703864  0.492513    0.155442  
H  5.91015   4.17582    -2.5801     0.295931   0.0463994  -0.340927  
H  3.90418   2.01229    -4.44461   -0.107718   0.259356   -0.0813759 
H  3.19873   3.60256    -4.05701   -0.727967   0.226587    0.00538819
H  4.84715   3.50447    -4.48548    0.513348  -0.0695157   0.207449  
H  5.43052   1.28168    -0.504224  -0.508922  -0.286155   -0.209758  
H  4.30238  -0.50839     0.699014   0.0217207  0.0761778   0.364377  
H  1.67004  -0.948564    1.43114   -1.07781    0.571411    0.757921  
H -0.869137  0.0483855  -0.0142939  0.06466   -0.371638   -0.233118  
H -1.01163  -0.156366    3.4149    -0.203638  -0.387158    0.0454137 
H -2.54531  -1.67196     4.63204   -0.0686452 -0.159758    0.0491717 
H -2.90202  -4.17044     1.2155    -0.0345973  0.0195324  -0.393174  
H -1.33135  -2.63314    -0.0300362  0.125909  -0.123369   -0.581614  
H  0.876969 -0.0577418  -1.85783    0.596074   0.117199    0.1842    
H  1.93079   1.64395    -3.07284    0.446912   0.133664   -0.173411  
36
Energy=-234.126512047 Properties=species:S:1:pos:R:3:forces:R:3
C  4.41683   -2.3032     4.00814    0.293464   -0.390971   0.0749629 
N  4.30775   -2.69196    2.62349    0.202323    0.0178866  0.224395  
C  5.25119   -3.64619    2.08585    0.0653204   0.208438  -0.257117  
C  3.51149   -1.94348    1.80634   -0.193072   -0.184779  -0.208757  
C  2.74244   -0.879028   2.2971     0.0607203   0.524668   0.0424742 
C  1.93563   -0.135194   1.46129    0.170887   -0.180261   0.501584  
C  1.7931    -0.437774   0.119036   0.0980723  -0.192978  -0.506736  
C  0.957162   0.289583  -0.790075  -0.0704695  -0.116771   0.195213  
C  0.0555258  1.23501   -0.482046  -0.246732    0.18095    0.458131  
C -0.834545   1.88793   -1.39583   -0.277189    0.191727  -0.170913  
C -0.848123   1.61619   -2.77196    0.14305    -0.0696698  0.0188346 
C -1.73719    2.23077   -3.60574   -0.570426    0.393246   0.145593  
C -2.6533     3.16254   -3.09036    0.188193   -0.232098  -0.373938  
N -3.61388    3.77441   -3.95738    0.401906   -0.379388   0.149518  
O -3.59742    3.46235   -5.13212   -0.0678025   0.0866849 -0.0962296 
O -4.39455    4.54881   -3.45057   -0.348976    0.338184  -0.0434411 
C -2.6515     3.4771    -1.74039    0.34458    -0.30308    0.394372  
C -1.76704    2.82385   -0.906301   0.268459   -0.0740003 -0.291593  
C  2.52729   -1.52721   -0.372937   0.0252832  -0.0832246 -0.089073  
C  3.36027   -2.25141    0.438738   0.26036    -0.37761    0.0111014 
H  5.00971   -3.04537    4.55811   -0.139642    0.227554  -0.180906  
H  3.42496   -2.27221    4.4385    -0.26256    -0.0495465  0.270561  
H  4.87156   -1.31761    4.1325     0.153519    0.0347432 -0.0151767 
H  4.73087   -4.4789     1.61936   -0.158176   -0.0994703 -0.193514  
H  5.8961    -3.16219    1.33731   -0.0321337  -0.156916   0.0877163 
H  5.88614   -4.08607    2.8511    -0.0725128   0.27775    0.1929    
H  2.82915   -0.541564   3.32211   -0.0466519  -0.160465  -0.135919  
H  1.39874    0.700422   1.86052   -0.115065    0.221683   0.221227  
H  1.05096   -0.0280637 -1.80694    0.0526869  -0.0670279 -0.446718  
H -0.0907208  1.52702    0.554321   0.134927   -0.0365308 -0.0924248 
H -0.157239   0.911238  -3.2004     0.084409   -0.0717987  0.0387752 
H -1.77594    1.99147   -4.64984    0.00129877  0.0201878 -0.26653   
H -3.33299    4.20614   -1.34384   -0.169904    0.0948116 -0.0322065 
H -1.74715    3.03576    0.145641  -0.112656    0.128081   0.219613  
H  2.41024   -1.80545   -1.41585    0.111803    0.0148757  0.148689  
H  3.91027   -3.09626    0.0308398 -0.177296    0.265116   0.00553135
36
Energy=-233.099961286 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0290743  3.70968   -4.32012   0.428054   0.360277  -0.598739 
N  1.22358    3.37535   -3.58411  -0.0727803 -0.230076   0.133896 
C  2.49116    3.94216   -3.9863   -0.266157   0.265874  -0.280385 
C  1.16182    2.32811   -2.71149   0.101953  -0.200896   0.497961 
C -0.0362521  1.64432   -2.4617    0.130382  -0.350885  -0.165572 
C -0.0864257  0.592078  -1.57116   0.101903  -0.293915   0.35588  
C  1.01747    0.200901  -0.835017  1.0261     1.37789    0.203865 
C  1.19528   -0.790645   0.207266 -1.09689   -1.19669    0.976712 
C  0.9797    -0.703055   1.5292    0.0107901  1.73729    0.371906 
C  1.12496   -1.65177    2.60998   0.379613  -1.83571   -0.835991 
C  0.435029  -1.65085    3.83135   0.147876   0.714119  -0.63411  
C  0.517921  -2.70752    4.69153   0.404249  -1.07916   -0.0504681
C  1.31398   -3.81759    4.36425  -0.249493   0.532734  -0.118188 
N  1.36403   -4.95181    5.23604   0.198262   0.0102923  0.452554 
O  2.4499    -5.27978    5.67305  -0.153999  -0.0486222 -0.256744 
O  0.311873  -5.48811    5.50318  -0.0946886 -0.0381987  0.0684402
C  2.03199   -3.84249    3.17883   0.0606696  0.313628  -0.0468846
C  1.91264   -2.77982    2.30635  -0.112957   0.115734   0.516313 
C  2.21133    0.906113  -1.04788  -0.033973   0.160046  -0.0720615
C  2.28365    1.92926   -1.95621   0.163119   0.385482  -0.372283 
H  0.298275   3.99936   -5.34404  -0.100286  -0.091084   0.129702 
H -0.450569   4.55307   -3.84199  -0.328147   0.382036   0.102091 
H -0.689124   2.88723   -4.35734   0.364202   0.263656  -0.286461 
H  2.98592    3.29242   -4.7038    0.129721  -0.127947  -0.384774 
H  2.33655    4.9302    -4.44494  -0.0412366 -0.332651   0.179372 
H  3.18839    4.05424   -3.15953  -0.257806   0.205881   0.166756 
H -0.935877   1.85036   -3.02763   0.0981004 -0.0714027  0.400337 
H -1.00696    0.0616893 -1.44004  -0.376425  -0.135348   0.0777087
H  1.45862   -1.73717   -0.215169  0.144453  -0.754757  -0.060682 
H  0.767281   0.262223   1.98068  -0.438369   0.361412  -0.520978 
H -0.180033  -0.814804   4.11517  -0.0842498  0.205818  -0.110652 
H -0.0427997 -2.72528    5.60487  -0.101885   0.0339894  0.234984 
H  2.66127   -4.67735    2.93351   0.0630952 -0.204258   0.0256917
H  2.44618   -2.77251    1.37513   0.13047   -0.167721  -0.0872037
H  3.08498    0.639853  -0.460802 -0.0823795  0.070195  -0.148727 
H  3.22095    2.46339   -2.09341  -0.191287  -0.337025   0.136736 
36
Energy=-233.337540628 Properties=species:S:1:pos:R:3:forces:R:3
C  0.569608  -5.57001  -1.40754  -0.0771768  -0.468668   0.353619 
N  0.503016  -4.8037   -0.18746  -0.390212   -0.113892   0.059788 
C  0.0676532 -5.45107   1.02954  -0.0635154   0.14556    0.0574097
C  0.574883  -3.44412  -0.278881  0.185052    0.468254   0.166261 
C  0.797598  -2.7967   -1.50223  -0.416053   -0.0460986 -0.0858643
C  0.875761  -1.42166  -1.57943   0.015763    0.562594   0.103741 
C  0.804593  -0.618677 -0.455304  0.542674   -0.805864   1.78352  
C  0.928323   0.812844 -0.235608  0.392603    1.1497    -1.50269  
C  1.97053    1.56339   0.154459  0.185576   -1.30816    0.0510992
C  2.06416    2.99363   0.200566 -0.533643    1.07026    0.45288  
C  1.37797    3.81181  -0.709093 -0.016985   -0.433417   0.075068 
C  1.40944    5.17214  -0.6003    0.473735    0.767715   0.567888 
C  2.14774    5.77644   0.43063  -0.205616   -0.357913  -0.340373 
N  2.14792    7.2004    0.576126 -0.0905779   0.157189  -0.34336  
O  2.35877    7.86815  -0.417508 -0.102482   -0.0800633  0.102794 
O  1.91258    7.64237   1.67852   0.147314    0.070228   0.169002 
C  2.86085    5.00138   1.33182  -0.21098    -0.334169  -0.0447298
C  2.79324    3.62695   1.22647  -0.0489757  -0.291024  -0.618841 
C  0.62293   -1.26013   0.778986  0.0936802  -0.349659   0.0313288
C  0.507127  -2.62261   0.865038 -0.0253336  -0.49102    0.138852 
H  0.455925  -6.63823  -1.18221  -0.00180229  0.308525  -0.032531 
H  1.54019   -5.41834  -1.86026   0.344011   -0.0631185 -0.224261 
H -0.192667  -5.27331  -2.13178  -0.164224   -0.0560992  0.0447676
H  0.903358  -5.94273   1.52108   0.303035    0.0131091  0.199026 
H -0.36999   -4.71372   1.71894   0.0676509  -0.495458  -0.29182  
H -0.669041  -6.23025   0.849496 -0.227766    0.0356082 -0.273583 
H  0.816558  -3.34166  -2.43749   0.121873    0.058671   0.203617 
H  0.999003  -0.958011 -2.53637   0.117682    0.135736  -0.374944 
H  0.0262087  1.29645  -0.545508 -0.468085    0.727248  -0.15316  
H  2.87325    1.08583   0.525607 -0.081265   -0.279686  -0.102674 
H  0.806515   3.38191  -1.51312  -0.0354827  -0.213195  -0.0352874
H  0.850645   5.79575  -1.26946  -0.0662685   0.173554  -0.209907 
H  3.44665    5.45749   2.10769   0.023875    0.143984   0.135436 
H  3.32432    2.99761   1.91477   0.148533   -0.0322992  0.228136 
H  0.594598  -0.655813  1.68054  -0.049199   -0.164153  -0.106681 
H  0.375532  -3.09236   1.83698   0.112585    0.396023  -0.183531 
36
Energy=-233.170549312 Properties=species:S:1:pos:R:3:forces:R:3
C  5.08513   3.02651    3.13117    0.0427605  0.625731   0.0282084 
N  4.0452    3.36201    2.18976   -0.267603   0.0296693 -0.194431  
C  3.51428   4.70648    2.17236    0.373374   0.146039   0.226426  
C  3.40637   2.34272    1.54559   -0.124021  -0.108335  -0.381653  
C  3.79487   1.00589    1.71072   -0.157942  -0.188273   0.160774  
C  3.14532  -0.0143884  1.04745   -0.0719202 -0.346712  -0.341703  
C  2.12818   0.229893   0.142312  -2.53194    1.70923   -0.184111  
C  1.15931  -0.646567  -0.525057   1.67596   -1.48195    0.185204  
C -0.159243 -0.710941  -0.767797   0.315645   1.18584    0.647547  
C -0.862776 -1.76819   -1.43211   -0.232142  -0.692062  -0.242669  
C -0.20239  -2.7661    -2.16412    0.111787   0.295869   0.148107  
C -0.891551 -3.79352   -2.74099   -0.997632  -0.429219   0.0823275 
C -2.28913  -3.85823   -2.61584    0.766031   0.22238    0.257257  
N -3.0009   -4.96469   -3.17977   -0.317162  -0.398297  -0.0604897 
O -2.9761   -6.02509   -2.58597    0.1438     0.313792  -0.175619  
O -3.6043   -4.75309   -4.20794   -0.100445  -0.0631276 -0.0808707 
C -2.97897  -2.87541   -1.92334    0.281841   0.0874568  0.00624464
C -2.2642   -1.86062   -1.31998    0.620198   0.203833  -0.228119  
C  1.7598    1.56819   -0.0606786  0.240589   0.699668   0.27651   
C  2.3722    2.58799    0.619107   0.159514   0.353679  -0.111699  
H  5.63834   3.9311     3.41483   -0.215436  -0.180612  -0.0657655 
H  5.77353   2.3406     2.65617    0.314069  -0.0677494 -0.0866575 
H  4.69601   2.54689    4.03238   -0.0907524  0.062348   0.123973  
H  3.12837   4.97284    3.15311    0.0443728  0.126439   0.340219  
H  4.29996   5.423      1.88987   -0.120114  -0.158314   0.085629  
H  2.68035   4.82472    1.48474    0.293018  -0.0449523  0.0521406 
H  4.54682   0.718736   2.43471   -0.10044    0.0632719 -0.190757  
H  3.43682  -1.0275     1.23328    0.125959  -0.389498   0.143332  
H  1.78619  -1.45366   -0.840243  -0.183878  -1.21893   -0.538593  
H -0.816124  0.0742565 -0.403534   0.150692   0.0932976  0.0866505 
H  0.866793 -2.74448   -2.28335    0.0952734  0.116677   0.0280996 
H -0.382856 -4.57883   -3.26391    0.137109  -0.15528   -0.181502  
H -4.04948  -2.9058    -1.84419   -0.173546  -0.0726388  0.0210008 
H -2.76652  -1.0901    -0.766923  -0.238197   0.0878764  0.120652  
H  0.985412  1.7903    -0.788538   0.114267   0.0314043  0.223899  
H  2.07104   3.61651    0.43441   -0.0830827 -0.458542  -0.17956   
36
Energy=-233.217966558 Properties=species:S:1:pos:R:3:forces:R:3
C  2.04741  -5.34644   1.83895    0.36813    -0.316073     0.59612   
N  2.79008  -4.12297   2.01785   -0.419049    0.309531    -0.0464593 
C  3.93345  -4.10378   2.90219   -0.0568816   0.0353474   -0.0810022 
C  2.22516  -2.96545   1.56729    0.0392901   0.444262    -0.244081  
C  1.00379  -2.95851   0.879145  -0.265395    0.335462     0.298183  
C  0.447465 -1.78186   0.422218   0.0393912   0.262343    -0.226595  
C  1.09026  -0.564707  0.559597   1.32166    -0.397435     0.0834289 
C  0.739165  0.749792  0.0724193 -1.269       0.605989    -1.00891   
C  0.756564  1.21303  -1.18725    1.43603    -0.695645    -0.731983  
C  0.478604  2.53596  -1.69902   -1.34012     0.656537     0.990581  
C  0.977416  3.16807  -2.84767    0.230543   -0.847883     0.33366   
C  0.498437  4.38053  -3.25246   -0.664281    0.638636     0.383439  
C -0.504732  5.02252  -2.50775    0.159613   -0.299957    -0.300624  
N -1.04646   6.26616  -2.96481    0.0225874  -0.0404738    0.291015  
O -2.21833   6.49721  -2.73896    0.137824   -0.0497919    0.00757766
O -0.280036  7.01983  -3.5221     0.0651359   0.232821    -0.325714  
C -1.00269   4.44145  -1.352      0.0418643  -0.394359     0.0624373 
C -0.529707  3.20126  -0.9739     0.319385    0.524999    -0.27235   
C  2.33283  -0.567026  1.21073   -0.0267994  -0.0411769    0.104812  
C  2.87922  -1.7236    1.70158    0.21546    -0.289451     0.114947  
H  1.75104  -5.73883   2.82028   -0.0904252  -0.0908988   -0.0679308 
H  2.68741  -6.0748    1.35951    0.217092   -0.373923    -0.142989  
H  1.15623  -5.21831   1.22008    0.533388   -0.219222     0.353041  
H  4.80256  -4.53557   2.41235    0.239618    0.000541919 -0.238334  
H  4.16739  -3.07144   3.20222   -0.0865832  -0.661973     0.00397031
H  3.77762  -4.69436   3.80174   -0.344431   -0.0858843    0.164898  
H  0.409012 -3.85646   0.769646  -0.00123353  0.431043    -0.152911  
H -0.509248 -1.8076   -0.0572926 -0.326968   -0.0462026   -0.220022  
H  0.356371  1.37485   0.851194   0.00676743  0.580842     0.417796  
H  1.19442   0.611937 -1.97952   -0.00431575 -0.489361     0.203723  
H  1.74897   2.70625  -3.43866    0.110736   -0.231458    -0.012864  
H  0.849215  4.84346  -4.15333    0.124685    0.14957     -0.172403  
H -1.75243   4.93783  -0.764918  -0.173584    0.155768    -0.0123344 
H -0.902049  2.7185   -0.0906169 -0.221376    0.0661243    0.0948583 
H  2.87306   0.370056  1.30468   -0.0514552  -0.162636     0.0498018 
H  3.8483   -1.69555   2.19427   -0.287306    0.303989    -0.296776  
36
Energy=-233.2170369 Properties=species:S:1:pos:R:3:forces:R:3
C  6.53996   1.30013    1.98771    0.2631     0.475416   0.0554615
N  5.28475   1.99663    1.84736    0.0788445 -0.220025   0.0671534
C  5.06067   3.19297    2.62732    0.249736  -0.120972   0.247974 
C  4.25912   1.36541    1.20576   -0.159632   0.0840076 -0.263181 
C  4.42301   0.106466   0.611187  -0.475647  -0.309615  -0.039971 
C  3.37979  -0.517226  -0.0411175 -0.21204   -0.20045   -0.348779 
C  2.14628   0.0886587 -0.198794  -2.2784     1.75574    1.52653  
C  0.836788 -0.390371  -0.658761   1.52218   -1.48251   -1.21171  
C -0.465327 -0.239303  -0.370082   0.630301   0.834732   0.83683  
C -1.57578  -0.885849  -1.0052    -0.33246   -0.569704  -0.302305 
C -1.46771  -1.4914    -2.26592    0.194478   0.129088   0.114722 
C -2.52122  -2.15608   -2.82417   -0.844845  -0.438435   0.33551  
C -3.74478  -2.233     -2.13857    0.430593   0.0684902 -0.0834965
N -4.83682  -2.97398   -2.69301   -0.0867292  0.283975  -0.29927  
O -5.91662  -2.4202    -2.76383    0.0519579 -0.123761   0.217474 
O -4.59903  -4.09498   -3.08392    0.0130688 -0.186294  -0.126384 
C -3.89763  -1.62347   -0.903066   0.340085   0.246165   0.0175706
C -2.81352  -0.982167  -0.338998   0.404901   0.264684  -0.35476  
C  1.98507   1.36642    0.357324   0.538168   0.570199   0.433936 
C  3.00184   1.98147    1.03927    0.221853   0.569852   0.145616 
H  7.36539   1.9357     1.64202   -0.0820493 -0.0288167  0.130754 
H  6.5091    0.414122   1.36802    0.471475   0.189981   0.13658  
H  6.73444   0.988005   3.01648   -0.0280551  0.0929481  0.112083 
H  4.1504    3.09951    3.21419   -0.071076  -0.125318   0.30323  
H  5.9087    3.36566    3.30666   -0.270585  -0.146439  -0.275101 
H  4.92709   4.08112    2.01446    0.179119   0.10062   -0.323009 
H  5.33747  -0.461269   0.727334  -0.390846  -0.0673809 -0.261187 
H  3.52631  -1.49879   -0.442324   0.104849  -0.413581  -0.110999 
H  1.12197  -1.06608   -1.4371    -0.650492  -0.923828  -0.792508 
H -0.766627  0.400058   0.455237   0.174421   0.0148847  0.0746181
H -0.546402 -1.44771   -2.8201     0.131028   0.109921   0.0272767
H -2.4257   -2.65505   -3.768     -0.0108045 -0.0780274 -0.262747 
H -4.8373   -1.65791   -0.384413  -0.172262  -0.0823948  0.0395512
H -2.89479  -0.509599   0.62119   -0.138159   0.0267871  0.247409 
H  1.03681   1.87744    0.221468   0.239223  -0.059485   0.137283 
H  2.85005   2.97606    1.45207   -0.0353038 -0.240454  -0.152157 
36
Energy=-233.195254693 Properties=species:S:1:pos:R:3:forces:R:3
C  6.55515   1.04471    2.08714    0.015688   -0.0768806   0.233606 
N  5.21792   1.50354    2.37364   -0.180658   -0.166482   -0.1744   
C  4.94529   2.13175    3.64672   -0.0658363   0.0591311  -0.0977819
C  4.20503   1.09644    1.55491   -0.221388    0.195139   -0.172806 
C  4.44382   0.309609   0.419475  -0.462657   -0.294619   -0.178149 
C  3.41146  -0.0886912 -0.404169  -0.24571    -0.0336866  -0.401459 
C  2.10609   0.317268  -0.192753  -2.27331     0.514982    2.25592  
C  0.816351 -0.0874563 -0.766045   1.66236    -0.670494   -1.74246  
C -0.45298  -0.293606  -0.381388   1.04879     0.0550806   0.89977  
C -1.50336  -0.790941  -1.22122   -0.701415    0.0710214  -0.356621 
C -1.30442  -1.60534   -2.34592    0.333328    0.239413    0.131619 
C -2.3572   -2.05113   -3.09174   -0.802494    0.025247    0.11779  
C -3.66805  -1.68582   -2.74347    0.372635   -0.197702   -0.261723 
N -4.77462  -2.18837   -3.49962    0.471898   -0.00740139  0.110213 
O -4.5317   -2.89172   -4.46083   -0.108136    0.00459363 -0.0604664
O -5.88288  -1.89268   -3.1119    -0.433547    0.00920323 -0.0784756
C -3.90181  -0.859997  -1.65501    0.409733    0.120126    0.351638 
C -2.82886  -0.443541  -0.893385   0.269512   -0.17385    -0.246242 
C  1.8633    1.13897    0.918014   0.532918    0.381143    0.663966 
C  2.874     1.51164    1.76462    0.060553    0.358405    0.180369 
H  6.53678   0.373019   1.21922    0.426997    0.478068    0.645024 
H  6.9074    0.485775   2.94358    0.340986   -0.255837    0.314038 
H  7.26176   1.85612    1.89758   -0.171043    0.155143   -0.0103287
H  5.33493   3.14647    3.66308    0.00417053  0.304277   -0.112382 
H  3.86159   2.16109    3.83439    0.687813   -0.0220429   0.0878435
H  5.42256   1.61868    4.47812    0.105339   -0.377147    0.0164695
H  5.42523  -0.0939045  0.204834  -0.424395    0.0489495  -0.290938 
H  3.62336  -0.728582  -1.23575    0.139013   -0.287134   -0.300563 
H  1.08641  -0.265789  -1.78535   -0.669239   -0.484625   -1.13466  
H -0.729409 -0.171409   0.662341   0.00580782  0.244235   -0.0705134
H -0.313234 -1.90027   -2.64325    0.182231    0.0167413   0.114685 
H -2.20828  -2.70803   -3.92554    0.0010225  -0.11408    -0.234132 
H -4.89944  -0.557368  -1.39748   -0.192592   -0.032554   -0.0284977
H -2.97602   0.187249  -0.0376211 -0.169768    0.127216    0.170265 
H  0.852839  1.49722    1.08958    0.264045   -0.0718056   0.0781859
H  2.65674   2.15655    2.61288   -0.212654   -0.141772   -0.418803 
36
Energy=-233.332833421 Properties=species:S:1:pos:R:3:forces:R:3
C  6.55632   1.75431    1.55566   0.0261822  -0.129738    0.424217 
N  5.19793   2.09001    1.90602   0.285974    0.0886956  -0.157622 
C  4.94901   2.97324    3.023    -0.195105   -0.193246    0.0516209
C  4.19434   1.35518    1.34492  -0.408975    0.111904   -0.191099 
C  4.45266   0.350987   0.401416  0.0339488  -0.356909    0.218991 
C  3.42803  -0.379333  -0.16389  -0.388674   -0.363678   -0.119673 
C  2.09912  -0.118539   0.118054 -1.50755     1.9111      0.655128 
C  0.813747 -0.669439  -0.306158  0.664682   -1.50752    -1.13421  
C -0.293957 -0.146374  -0.854842 -0.415552    1.88725     0.612025 
C -1.54565  -0.74841   -1.25722   0.696305   -1.81127    -0.0999745
C -2.66667  -0.12724   -1.82751   0.657516    0.417956    0.351054 
C -3.71102  -0.86001   -2.31303  -0.0846442  -0.878193   -0.114759 
C -3.6796   -2.26222   -2.2363   -0.0354951   0.322136   -0.133393 
N -4.74601  -3.03601   -2.79581   0.147388    0.163144    0.469978 
O -4.79815  -4.21768   -2.51544  -0.00133506 -0.00791147 -0.142428 
O -5.54551  -2.44559   -3.48733  -0.338529   -0.0087954  -0.307448 
C -2.60109  -2.91025   -1.65472   0.442097    0.224737    0.270708 
C -1.53979  -2.15605   -1.19695  -0.745518   -0.0272468  -0.0584661
C  1.82874   0.912363   1.03024   0.405573    0.625923    0.144049 
C  2.83854   1.62084    1.62647   0.254456    0.424845    0.427029 
H  6.76378   0.719586   1.85749   0.201372    0.0312019  -0.0896774
H  7.22188   2.40892    2.102     0.20142     0.110026    0.0620237
H  6.76942   1.86645    0.489997 -0.200751    0.0349607   0.0215082
H  4.36763   3.83597    2.70763  -0.24399     0.130282   -0.0804141
H  4.39955   2.44057    3.81346   0.0859948   0.142586   -0.0705594
H  5.86346   3.37455    3.45309   0.163781   -0.263204   -0.127523 
H  5.46288   0.0468085  0.158546 -0.177149    0.180277   -0.0425735
H  3.66414  -1.17064   -0.845051  0.144026   -0.252716   -0.321056 
H  0.894761 -1.73145   -0.209806 -0.292957   -0.857892   -0.184205 
H -0.415036  0.932182  -0.907498  0.615334    0.263312   -0.104626 
H -2.72519   0.944879  -1.89802   0.153514    0.208295    0.041566 
H -4.54803  -0.387259  -2.7872   -0.226767    0.0962832  -0.0526188
H -2.58146  -3.98068   -1.57117  -0.0948199  -0.189219   -0.0946714
H -0.684392 -2.62697   -0.751515 -0.0533013  -0.266758   -0.0510105
H  0.793482  1.15839    1.24592   0.257026   -0.00593761  0.0763815
H  2.59791   2.42037    2.32325  -0.0254812  -0.254689   -0.148275 
36
Energy=-233.205216304 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57114   -1.6416    -1.56939    0.277024  -0.00692732  0.404097   
N  5.97791   -0.528006  -0.87037   -0.057717  -0.0442737  -0.0786635  
C  6.82492    0.438793  -0.208822   0.0610925  0.0349747  -0.286091   
C  4.63534   -0.56912   -0.62992   -0.491363   0.262425   -0.0326679  
C  3.8317    -1.61556   -1.10368    0.0335668 -0.230978    0.335877   
C  2.4742    -1.64094   -0.860025  -0.606703   0.017481    0.215839   
C  1.82848   -0.612301  -0.197856   0.509163   2.52382     0.46456    
C  0.449755  -0.32542    0.191518  -1.4377    -1.36232    -0.715389   
C -0.394664   0.691642  -0.0412895  1.97476    0.133493   -0.590045   
C -1.79459    0.845083   0.250735  -1.35619   -0.69503     1.33878    
C -2.79556    0.214051  -0.502682   0.624344   0.0790506  -0.0686401  
C -4.10321    0.249897  -0.11267   -0.544815   0.340184    0.796232   
C -4.46772    0.937186   1.05687    0.149578  -0.323868   -0.515599   
N -5.83283    0.935786   1.48732    0.110702  -0.198949   -0.0716852  
O -6.55724    0.0486589  1.08002    0.0269434  0.158889   -0.0170604  
O -6.16524    1.81461    2.25097   -0.230526   0.125505    0.169751   
C -3.51021    1.59586    1.81231    0.286574   0.049576   -0.233786   
C -2.18872    1.52364    1.42092    0.106407  -0.0611475  -0.664609   
C  2.6182     0.459532   0.244256   0.634316   0.15403    -0.28019    
C  3.97295    0.479405   0.040791   0.641602   0.21697     0.0174438  
H  6.54351   -2.53011   -0.925504   0.0592563 -0.155827   -0.164649   
H  7.60545   -1.40367   -1.77811    0.236134   0.0087059  -0.100086   
H  6.07769   -1.87011   -2.51698   -0.051678   0.202073    0.119976   
H  7.85552    0.0931162 -0.197403   0.0550876 -0.043656   -0.196935   
H  6.77792    1.408     -0.727386   0.0720333 -0.112425    0.0835424  
H  6.55414    0.594687   0.832631  -0.236261  -0.0660633   0.123441   
H  4.25878   -2.48466   -1.58774   -0.0728826  0.225469    0.000894531
H  1.89853   -2.47885   -1.19529   -0.198086  -0.325991   -0.20952    
H  0.0846307 -1.2026     0.68239   -0.941402  -0.486678    0.321558   
H -0.0254356  1.61102   -0.487539   0.396359  -0.0546345  -0.269223   
H -2.55168   -0.317317  -1.40601    0.234856  -0.0593326  -0.0793599  
H -4.86178   -0.268082  -0.665097  -0.216767  -0.0664034  -0.145047   
H -3.78529    2.14324    2.69429   -0.141552   0.0101614   0.160189   
H -1.42108    2.01289    1.98947    0.0958846  0.079119    0.241292   
H  2.13226    1.2946     0.739551   0.220011  -0.14852    -0.0336759  
H  4.55797    1.3281     0.387388  -0.222051  -0.178899   -0.0405519  
36
Energy=-233.223276557 Properties=species:S:1:pos:R:3:forces:R:3
C  6.03787   0.808389  -3.00609    0.358811    0.338704    0.0358722 
N  5.72374   0.987116  -1.60975    0.0804802  -0.00494634 -0.188849  
C  6.78982   1.32307   -0.693021   0.229941   -0.0344552  -0.289851  
C  4.50528   0.571166  -1.15773   -0.401412    0.107313    0.177437  
C  3.53074   0.0591501 -2.02574   -0.142087   -0.453753    0.256648  
C  2.29998  -0.350689  -1.55662   -0.249434    0.145749    0.0764742 
C  1.94072  -0.218997  -0.227299   0.84634     1.02085     0.517135  
C  0.678732 -0.494911   0.412819  -1.62468    -0.505577   -0.604086  
C -0.517541  0.0547423  0.151148   1.03106     0.448901   -0.850212  
C -1.80661  -0.258131   0.700196  -0.866865   -0.449113    1.33159   
C -2.29985  -1.57093    0.732511   0.521126    0.311828   -0.154535  
C -3.47352  -1.87044    1.3619    -0.910905    0.524199    0.728424  
C -4.21592  -0.852582   1.98308    0.692533   -0.161478   -0.431986  
N -5.42181  -1.16585    2.6878    -0.63752    -0.341323   -0.0404683 
O -6.47235  -1.03935    2.08945    0.27331     0.0733802   0.177131  
O -5.30881  -1.56449    3.82548   -0.00231932  0.0441544  -0.00453242
C -3.77415   0.460804   1.94817    0.176818   -0.177464   -0.183414  
C -2.57022   0.741622   1.33463    0.297264   -0.413811   -0.629681  
C  2.89468   0.330634   0.642074   0.0936726  -0.0873658  -0.0292746 
C  4.13386   0.707749   0.195568   0.561593    0.190966   -0.0184334 
H  6.22868   1.78063   -3.47844    0.0871965  -0.0920694   0.0309217 
H  5.1835    0.355522  -3.49081    0.443964    0.137716   -0.288752  
H  6.9014    0.157832  -3.16327    0.0981593   0.0323346   0.116864  
H  7.0326    0.470095  -0.0643445  0.211744   -0.316748    0.0808248 
H  7.68876   1.62381   -1.25154   -0.396125   -0.126164    0.114007  
H  6.5262    2.12744   -0.010563  -0.159204    0.295177   -0.157109  
H  3.74239  -0.124771  -3.07141   -0.415532    0.0125578   0.239968  
H  1.59704  -0.78097   -2.23972   -0.261599   -0.109551   -0.282408  
H  0.744648 -1.27436    1.14208   -0.152631   -0.346015    0.540944  
H -0.591317  0.885615  -0.545216   0.359142    0.029977   -0.110758  
H -1.75866  -2.37371    0.262951   0.21491     0.015658   -0.0963325 
H -3.82873  -2.87988    1.42336   -0.107844   -0.251494   -0.0549441 
H -4.34874   1.24736    2.40022   -0.101504    0.0913424   0.130583  
H -2.19395   1.74615    1.29962    0.00934546  0.249844    0.0983477 
H  2.62762   0.473715   1.68467    0.110986   -0.0356487  -0.140843  
H  4.8497    1.1389     0.891513  -0.268736   -0.163672   -0.0967033 
36
Energy=-234.20520177 Properties=species:S:1:pos:R:3:forces:R:3
C -3.70907   -2.63257    1.14829  -0.134978    0.0524442    0.139349   
N -2.925     -1.75491    1.98546   0.156451    0.0486679   -0.024361   
C -3.3865    -1.47561    3.32665   0.0570844  -0.100161    -0.10939    
C -1.75109   -1.21956    1.5293   -0.112039    0.00810706  -0.0816015  
C -1.4269    -1.21164    0.158483  0.278789    0.0516545    0.0706228  
C -0.246679  -0.669757  -0.3      -0.0926263   0.0172951    0.103062   
C  0.683492  -0.0829863  0.574233 -0.239779   -0.146586    -0.0940965  
C  1.93197    0.48798    0.156755  0.0482568  -0.0313662   -0.109937   
C  2.43021    0.497663  -1.09659   0.0256767  -0.0292657   -0.0783627  
C  3.69368    1.05283   -1.50865   0.152335    0.00910957  -0.167484   
C  4.57945    1.70491   -0.633928 -0.0128161   0.0031876   -0.0956004  
C  5.76597    2.23699   -1.08193  -0.0549292  -0.0348751    0.0182954  
C  6.11338    2.11465   -2.42594   0.0779135   0.112053     0.084972   
N  7.34124    2.67506   -2.89385  -0.0802012  -0.0078237   -0.104118   
O  8.0355     3.27224   -2.09417   0.0832357   0.0369519    0.0878081  
O  7.6235     2.5339    -4.07063  -0.0249352  -0.02694      0.0390701  
C  5.26129    1.47004   -3.31637   0.0614469  -0.0145485   -0.0106492  
C  4.07795    0.946257  -2.86216  -0.126525    0.0610694    0.223757   
C  0.345741  -0.0851617  1.93306   0.0683918   0.0366578    0.134598   
C -0.823757  -0.632489   2.40471   0.0965823   0.0379574   -0.0100507  
H -4.34244   -3.26861    1.7693    0.0389804   0.101968     0.0173504  
H -3.0561    -3.2862     0.575825  0.0803776  -0.0522712   -0.0855473  
H -4.3548    -2.07997    0.451569  0.0671941  -0.00498587   0.0807458  
H -2.88745   -2.1023     4.07994  -0.023146    0.0568913   -0.100443   
H -3.21579   -0.424908   3.57138  -0.0182765  -0.0617486   -0.000545521
H -4.45426   -1.66815    3.37629  -0.0818934  -0.000285141  0.0188034  
H -2.1022    -1.63054   -0.563654 -0.138497   -0.0529181   -0.0597513  
H -0.0554233 -0.684105  -1.36384  -0.00216627 -0.00447079   0.0731051  
H  2.51379    0.926297   0.953229  0.0281097   0.0460532    0.0884052  
H  1.85712    0.044304  -1.89567   0.0227973   0.0223354    0.0260758  
H  4.32696    1.80135    0.407082 -0.0210936   0.0272346    0.0885674  
H  6.43418    2.75629   -0.411857  0.0190024  -0.0290801   -0.00377764 
H  5.55523    1.40057   -4.35026  -0.0103811  -0.0392156   -0.0885798  
H  3.42163    0.456986  -3.56145  -0.107732   -0.077844    -0.0341272  
H  1.04249    0.348187   2.64073  -0.0542079  -0.0227164   -0.0214576  
H -1.00099   -0.627815   3.46821  -0.0264033   0.0074652   -0.0147081  
36
Energy=-232.960320274 Properties=species:S:1:pos:R:3:forces:R:3
C -4.45351  -0.836408   1.47268    0.0746468  0.0169854 -0.0317244 
N -3.13762  -1.2722     1.87854    0.305579  -0.160697   0.176331  
C -3.03858  -2.3221     2.86741   -0.0909094 -0.0188422 -0.11259   
C -2.00855  -0.728474   1.32874   -0.0386926  0.203488  -0.0294463 
C -2.04485   0.488828   0.620812   0.298389  -0.232066   0.0752427 
C -0.907466  1.0369     0.0705794  0.905796   0.202183  -0.170461  
C  0.347001  0.418365   0.202995   0.668582  -2.31714    0.17309   
C  1.67056   0.671375  -0.367029   0.0235147  2.05495   -0.645163  
C  2.81033  -0.0165704 -0.583502  -1.29781   -0.887287   1.35783   
C  4.11511   0.391118  -1.06323    0.402923   1.54437   -1.1973    
C  5.28354   0.577786  -0.305048  -0.861489  -0.342699  -0.0627893 
C  6.4235    1.10573   -0.864882   0.218481   0.0963097 -0.503152  
C  6.43442   1.4476    -2.21582   -0.519863  -0.231761   0.483669  
N  7.61538   2.00743   -2.79251    0.900659   0.336086  -0.563235  
O  7.78852   3.20646   -2.6903    -0.179435  -0.292782   0.117763  
O  8.38133   1.2541    -3.36717   -0.397495   0.127585   0.250477  
C  5.29616   1.26995   -2.99508    0.642616   0.0566038 -0.0715349 
C  4.16225   0.747067  -2.42782   -0.0465709 -0.0512007  0.51973   
C  0.373787 -0.784608   0.918972  -0.650464  -0.467966   0.369736  
C -0.755835 -1.34772    1.46359    0.0675313  0.0286525  0.0117772 
H -4.46805  -0.670399   0.393979  -0.0320328 -0.114752  -0.0447609 
H -4.68852   0.111699   1.94931   -0.259045   0.22711    0.190701  
H -5.24202  -1.561      1.71959    0.479528   0.0789644  0.0365227 
H -2.02045  -2.42821    3.26914   -0.536356   0.239248  -0.0947694 
H -3.72717  -2.13397    3.69413    0.023778   0.0917613 -0.00783446
H -3.31882  -3.26008    2.39696   -0.0556601 -0.449498   0.0505462 
H -2.96984   1.01994    0.497106  -0.119638   0.0550081  0.0017596 
H -0.994402  1.97781   -0.454471   0.0665699  0.0139225 -0.101922  
H  1.64214   1.72332   -0.607037   0.779117   0.545813  -0.522335  
H  2.84826  -1.0683    -0.328697  -0.261834  -0.298111   0.193793  
H  5.29127   0.312747   0.73728   -0.0870488 -0.0153878  0.172827  
H  7.31264   1.26812   -0.274773  -0.0299778 -0.0467596  0.05564   
H  5.33494   1.55284   -4.03366   -0.0933568 -0.0153917 -0.117415  
H  3.28398   0.621848  -3.03783   -0.122699  -0.0158933  0.0199844 
H  1.32092  -1.29828    1.03353   -0.23261    0.0358008  0.06822   
H -0.664012 -2.29349    1.97305    0.0552721  0.0034023 -0.0491991 
36
Energy=-233.359708045 Properties=species:S:1:pos:R:3:forces:R:3
C -1.68329  -5.0653   -0.0285953 -0.012803   -0.00513179 -0.0506257 
N -0.352667 -4.61123   0.302043  -0.309294   -0.520503    0.37268   
C  0.656679 -5.61434   0.557047   0.0314055   0.157437   -0.18706   
C -0.050558 -3.27729   0.347548  -0.137722    0.0953918   0.0888767 
C -1.0573   -2.29436   0.415596   0.445306    0.0840615   0.019594  
C -0.752213 -0.95224   0.464598   0.45497     0.629248    0.211912  
C  0.577357 -0.498322  0.466736   1.06791    -1.14394    -1.45939   
C  1.13616   0.841076  0.326829  -0.708657    1.42492     0.712095  
C  1.98949   1.46368  -0.511854  -0.228423   -1.9035      0.47527   
C  2.47888   2.82135  -0.472074  -0.319613    1.31653     0.202813  
C  3.15859   3.39341   0.616815  -0.33427    -0.323379   -0.191886  
C  3.49456   4.72704   0.630387   0.0334045   0.1774     -0.132586  
C  3.17486   5.53048  -0.462458   0.00751389 -0.143571    0.18354   
N  3.51539   6.91769  -0.444697  -0.0422741   0.254604   -0.0901    
O  3.89507   7.39747   0.6059     0.0423053  -0.0441717   0.00129797
O  3.3982    7.54904  -1.48011   -0.00190839 -0.138207    0.109702  
C  2.50741   4.99361  -1.55824    0.202772    0.156318    0.00394901
C  2.17209   3.66377  -1.56168    0.140806   -0.394292    0.229971  
C  1.5702   -1.48406   0.411319  -0.0265156  -0.351012   -0.176624  
C  1.27888  -2.82617   0.35099   -0.0416205  -0.158499    0.126405  
H -1.82553  -5.03953  -1.11047   -0.082975   -0.0928827  -0.19789   
H -2.41874  -4.39632   0.410621  -0.150967   -0.220165    0.113705  
H -1.8833   -6.08811   0.320107   0.270621    0.361051    0.00161022
H  0.232465 -6.58844   0.840618  -0.085602    0.467094   -0.164933  
H  1.28008  -5.74488  -0.330281   0.130731   -0.230408   -0.0703114 
H  1.28858  -5.26816   1.36977    0.145565   -0.0655083   0.179216  
H -2.0934   -2.57576   0.433064  -0.0931206   0.099541   -0.0315439 
H -1.56629  -0.243574  0.524746   0.0354241   0.0957354  -0.0876883 
H  0.691583  1.40498   1.13267    0.0167837   0.980724    0.0981532 
H  2.45041   0.897578 -1.3116    -0.231174   -0.216093   -0.252421  
H  3.41695   2.78383   1.46441   -0.0330241  -0.162637    0.0923758 
H  3.99736   5.16834   1.47751    0.03663    -0.00521118 -0.0202088 
H  2.26693   5.6437   -2.38269   -0.0474466   0.0170064  -0.0889026 
H  1.6478    3.26027  -2.41107   -0.0751748  -0.117916   -0.0486661 
H  2.60826  -1.17369   0.399745  -0.0884322  -0.0470882  -0.0210527 
H  2.09539  -3.52631   0.276286  -0.0111333  -0.0329484   0.0487289 
36
Energy=-233.164616111 Properties=species:S:1:pos:R:3:forces:R:3
C  6.93658   0.743495     0.577091  0.0691822  0.0142388   0.16282   
N  5.83094   0.682468     1.50434   0.310616   0.226672   -0.320039  
C  6.08041   1.02966      2.88534   0.0260921  0.137317   -0.134788  
C  4.57742   0.332406     1.0814   -0.155468  -0.153152   -0.0811437 
C  4.36678  -0.298816    -0.160166 -0.281521   0.0352213   0.424512  
C  3.1052   -0.653655    -0.583565 -0.787418  -0.0959927   0.149425  
C  1.96892  -0.419579     0.208828  0.949492   1.8349      0.558292  
C  0.568314 -0.54703     -0.152207 -1.31139   -0.771103   -1.18341   
C -0.373285  0.304087    -0.608495  2.38009   -0.209232   -0.0258484 
C -1.6991   -0.000446386 -1.09776  -1.59132   -0.768261    0.576426  
C -2.05535  -0.500967    -2.36168   0.59113    0.283308    0.509135  
C -3.36305  -0.79026     -2.67451  -0.339562  -0.0426455   0.153874  
C -4.35902  -0.603988    -1.71776   0.289636   0.0858394  -0.0837673 
N -5.71922  -0.89471     -2.04327  -0.477125  -0.0137388  -0.0924847 
O -5.93379  -1.78365     -2.84443   0.130953   0.0864745  -0.00609455
O -6.59133  -0.231478    -1.51038   0.298231  -0.131576    0.043795  
C -4.03868  -0.115476    -0.455542 -0.338844   0.0207606  -0.212892  
C -2.73276   0.174715    -0.153361  0.259031   0.061692   -0.350691  
C  2.19095   0.197057     1.44614   0.0311886  0.0614267  -0.0901009 
C  3.4436    0.566077     1.87562   0.165305  -0.160496   -0.0273781 
H  7.3834    1.73916      0.596001  0.0922949  0.097597    0.0856861 
H  6.58151   0.567186    -0.434915  0.18145    0.0897365   0.109195  
H  7.72149   0.01006      0.808914 -0.153875   0.0361173   0.0413224 
H  7.02505   1.57526      3.02396  -0.323643  -0.167755   -0.319607  
H  5.25949   1.6415       3.26581   0.304959   0.103273    0.0643908 
H  6.1251    0.116397     3.47152   0.0587071 -0.192087    0.323102  
H  5.19517  -0.52        -0.806568 -0.026082  -0.155933   -0.0994942 
H  3.00525  -1.14342     -1.54205  -0.113912   0.0619697  -0.0395932 
H  0.317459 -1.59059     -0.037941 -0.677931  -0.402498   -0.270641  
H -0.13077   1.35461     -0.708937  0.219295   0.150122    0.0378618 
H -1.29623  -0.655314    -3.10778   0.1818     0.0120231  -0.0523861 
H -3.63644  -1.15405     -3.65333   0.0163508 -0.0356702   0.00988838
H -4.83321   0.0257042    0.257867 -0.0437357  0.0115101   0.105008  
H -2.49685   0.560619     0.823661  0.106978  -0.00868965  0.0908885 
H  1.33841   0.404876     2.08177   0.0553871  0.0184321  -0.053402  
H  3.53398   1.06732      2.82591  -0.0963376 -0.119803   -0.00186045
36
Energy=-233.493704536 Properties=species:S:1:pos:R:3:forces:R:3
C  2.1291      -5.77786   0.638379  -0.13669    -0.113618   -0.137909  
N  1.08727     -4.79877   0.84305    0.216657   -0.323216    0.149762  
C -0.174248    -5.24196   1.3927     0.0938486   0.073246    0.0974369 
C  1.30393     -3.4798    0.549625  -0.0281212  -0.051885   -0.0841003 
C  2.38221     -3.07107  -0.259411  -0.178994    0.235904    0.230006  
C  2.5976      -1.74369  -0.556818  -0.0319959   0.882119   -0.0268417 
C  1.74319     -0.734209 -0.0827725 -1.99972     0.298463    0.986706  
C  1.70425      0.725685 -0.174982   1.91739    -0.0877528  -1.21364   
C  0.748424     1.67684  -0.144846   0.182852   -1.21058     0.64305   
C  0.932068     3.08996  -0.365864   0.150879    0.651251   -0.509395  
C  1.99076      3.86147   0.14293   -0.12516    -0.339172   -0.128228  
C  2.10495      5.2008   -0.148243  -0.0772056   0.074543   -0.0512574 
C  1.16625      5.80884  -0.979612   0.111594   -0.0113666   0.137438  
N  1.27906      7.20191  -1.27497   -0.112584    0.093444   -0.0534594 
O  2.15768      7.83226  -0.719283   0.0677293   0.0161287   0.00725827
O  0.483549     7.68703  -2.05998    0.0569916  -0.0769176   0.052     
C  0.109727     5.0718   -1.504      0.0465239   0.119935   -0.0259811 
C  0.000790373  3.73776  -1.20497    0.0487887  -0.136597    0.388704  
C  0.667664    -1.15257   0.710132  -0.342411   -0.880795    0.252595  
C  0.447917    -2.47293   1.02334   -0.0630233   0.0612573   0.0259453 
H  1.81294     -6.74233   1.03988   -0.0298277   0.121779   -0.0999036 
H  3.03044     -5.48538   1.1707     0.241309    0.100192    0.0284414 
H  2.37424     -5.9117   -0.424512  -0.0848605  -0.00369024  0.130416  
H -0.140201    -6.27842   1.75855    0.211357    0.431031   -0.158216  
H -0.468817    -4.58615   2.21498   -0.0463757  -0.244809    0.102733  
H -0.932606    -5.1788    0.617742  -0.347929   -0.0387284  -0.118207  
H  3.06324     -3.79475  -0.666215   0.0733526  -0.0898279  -0.0204618 
H  3.4363      -1.48998  -1.18988    0.0220112   0.0907515  -0.01424   
H  2.71116      1.00579  -0.444545   0.308261    0.900745   -0.188593  
H -0.266386     1.39716   0.109012  -0.141347   -0.0408163  -0.316842  
H  2.72581      3.40393   0.780973   0.0525557  -0.150987    0.0947267 
H  2.90704      5.79565   0.261614   0.00597686 -0.00382669 -0.0199035 
H -0.603688     5.57393  -2.13572   -0.0661483  -0.00823111 -0.0792149 
H -0.825723     3.17849  -1.609     -0.0551838  -0.128629   -0.0281986 
H -0.00781462  -0.402656  1.10434    0.0890326  -0.234312    0.0161509 
H -0.381728    -2.71706   1.66721   -0.02954     0.0249697  -0.0687788 
36
Energy=-233.370531511 Properties=species:S:1:pos:R:3:forces:R:3
C -1.624    -3.56952   3.73866   -0.0498369  -0.312628  -0.0975792  
N -1.84428  -2.91358   2.47086    0.452838   -0.0798386  0.346243   
C -3.14888  -3.02117   1.85732    0.0382384   0.126249   0.181263   
C -0.848117 -2.17877   1.88738    0.0122629  -0.0914824  0.0170411  
C  0.496145 -2.30842   2.28795   -0.00400235  0.400976  -0.415556   
C  1.49845  -1.57083   1.69795    0.474509    0.470983  -0.533217   
C  1.23232  -0.666242  0.656459  -1.80548     1.18011   -1.15098    
C  2.02486   0.312827 -0.0898302  1.86084    -0.911052   0.998681   
C  1.81676   1.22774  -1.05877   -0.820297   -0.589899   1.1622     
C  2.80528   2.08037  -1.67279    0.836783    0.0364152 -0.637462   
C  3.74886   2.86749  -0.990847  -0.279857   -0.373239   0.000588954
C  4.67916   3.61897  -1.67015    0.0256431   0.0293052 -0.147584   
C  4.70565   3.59009  -3.06317   -0.0114004   0.0592507  0.17248    
N  5.66555   4.37736  -3.76988    0.0147505   0.0676492 -0.154212   
O  6.46564   5.01965  -3.11763    0.0390251   0.008172   0.0316801  
O  5.62611   4.3718   -4.9876    -0.0110461  -0.0434833  0.117922   
C  3.7891    2.81686  -3.76778    0.0983905   0.107899  -0.0467642  
C  2.86188   2.074    -3.08267   -0.20423     0.190152   0.325848   
C -0.105213 -0.554249  0.257783  -0.856741   -0.472906   0.33809    
C -1.11633  -1.27646   0.845828  -0.0691197   0.0174471 -0.12351    
H -1.87938  -4.62684   3.64801    0.0509122  -0.155766   0.0271313  
H -2.26912  -3.14509   4.50351   -0.11713     0.180665   0.191516   
H -0.580593 -3.4956    4.07566   -0.649409    0.0122025 -0.115597   
H -3.82473  -3.69553   2.40294    0.469498    0.255868  -0.00102921 
H -3.60974  -2.03286   1.79517   -0.225497   -0.0276327  0.0632394  
H -3.02646  -3.40436   0.848439  -0.0860926  -0.0991561 -0.250616   
H  0.768623 -2.99408   3.06809    0.203714   -0.0221189 -0.0376649  
H  2.513    -1.71866   2.04057    0.074413    0.0772937 -0.00604643 
H  3.03445   0.124551  0.24226    0.839057    0.602089  -0.25981    
H  0.807166  1.40775  -1.40638    0.00287109 -0.0809778 -0.254977   
H  3.74388   2.89458   0.084325  -0.0871005  -0.0588146  0.159073   
H  5.38866   4.23946  -1.14406    0.00958988 -0.0171592 -0.00447491 
H  3.83064   2.8238   -4.84406   -0.0113145  -0.0560572 -0.0893409  
H  2.15137   1.4858   -3.63797   -0.0892582  -0.112693   0.00326126 
H -0.352909  0.14143  -0.535139  -0.107664   -0.23528    0.210198   
H -2.12745  -1.11302   0.509105  -0.01786    -0.0825417 -0.0200366  
36
Energy=-233.450078124 Properties=species:S:1:pos:R:3:forces:R:3
C  3.67873  -2.03492   -4.7326    -0.226963    -0.152311    0.0131268  
N  3.82086  -2.42645   -3.34957    0.18803     -0.112261   -0.0597018  
C  4.83789  -3.39852   -3.01665   -0.000829582  0.208583   -0.0442173  
C  3.03723  -1.86372   -2.37902   -0.210834     0.023464    0.0524152  
C  1.85137  -1.17281   -2.69632    0.220613    -0.124516    0.194784   
C  1.06167  -0.609561  -1.71863    0.0670947    0.136177    0.48781    
C  1.39038  -0.711165  -0.356486   1.13732      0.288231   -1.09576    
C  0.703119 -0.035376   0.715299  -1.19208      0.907267    0.829995   
C  0.40627   1.27039    0.876718   0.0779376   -0.919249   -1.81535    
C -0.445513  1.91113    1.85657   -0.0832802   -0.162132    1.90004    
C -1.77867   2.33609    1.7261     0.704341    -0.258777   -0.412275   
C -2.4572    2.89898    2.78175    0.0475384    0.0436696   0.305402   
C -1.82303   3.03702    4.01496    0.0265838   -0.019123   -0.264208   
N -2.52287   3.6299     5.11011   -0.107956     0.215122    0.308214   
O -3.73825   3.61403    5.08304    0.0556809   -0.00397551 -0.0842933  
O -1.86696   4.12866    6.00757   -0.0279774   -0.194902   -0.191418   
C -0.505931  2.62117    4.17853   -0.195232     0.238529    0.204517   
C  0.164843  2.06502    3.11943   -0.248741     0.0560853  -0.247206   
C  2.56443  -1.41048   -0.0514414 -0.213381    -0.0390597   0.156247   
C  3.36704  -1.96778   -1.01838   -0.172536     0.0773087  -0.0606836  
H  2.70171  -2.35737   -5.09704   -0.117686     0.0177504  -0.211336   
H  4.43079  -2.52803   -5.34298    0.114063     0.0123248   0.112438   
H  3.75969  -0.949027  -4.881      0.0451796   -0.181729    0.186995   
H  4.77794  -4.31099   -3.62743   -0.150321     0.31531    -0.0132893  
H  5.82898  -2.95588   -3.13847    0.181031    -0.0791912  -0.0435109  
H  4.71483  -3.67746   -1.9742     0.0872579   -0.253996   -0.181017   
H  1.53557  -1.07283   -3.71773    0.00322484  -0.00764251 -0.143709   
H  0.15821  -0.0987185 -2.02086    0.00332272   0.067711    0.1094     
H  0.354617 -0.744719   1.45041   -0.203114     0.0378267   0.460571   
H  0.767975  1.98738    0.150353   0.104453    -0.0745101  -0.369841   
H -2.28248   2.23014    0.781801  -0.00659868  -0.0491609  -0.186124   
H -3.47405   3.2443     2.67245   -0.0088221   -0.0415606   0.000972487
H -0.041986  2.75038    5.14197    0.0706721   -0.0152947   0.0850524  
H  1.18686   1.75451    3.25438    0.0765051   -0.0949024  -0.0563757  
H  2.85827  -1.50116    0.987539   0.00213101   0.0264208  -0.0533177  
H  4.27403  -2.46289   -0.71063   -0.0466262    0.112514    0.125658   
36
Energy=-233.232697278 Properties=species:S:1:pos:R:3:forces:R:3
C -1.14264   -2.31222    4.88447  -0.0692281  0.0277898   0.0737959
N -0.0933612 -1.39153    4.5138   -0.186865   0.166096    0.275161 
C  0.788685  -0.911896   5.55402   0.0820969 -0.228565   -0.0591006
C  0.0739755 -0.994734   3.21485  -0.18891    0.00500009  0.0847982
C -0.93774   -1.17584    2.25155   0.39666    0.193698   -0.256869 
C -0.769657  -0.773265   0.945242  0.181842   0.442268   -0.652425 
C  0.411376  -0.146863   0.513289  2.36828   -0.0930097   0.437994 
C  0.92601    0.246263  -0.798243 -2.13802    0.140705   -0.880861 
C  2.12745    0.445993  -1.37777   1.62943   -0.454067    0.996279 
C  2.54089    0.842303  -2.71281  -2.11798    0.327326   -0.417629 
C  3.82141    1.00389   -3.26877  -0.262858  -0.20442     0.684171 
C  3.99104    1.46126   -4.55472  -0.149754  -0.0465989  -0.0179987
C  2.87484    1.75474   -5.33574   0.232735   0.0989505   0.0176878
N  3.04991    2.24481   -6.6661    0.104897  -0.111167   -0.0474749
O  2.05789    2.57299   -7.28763  -0.077646   0.0429452  -0.0283669
O  4.18227    2.29397   -7.11306  -0.034506   0.0275147   0.060925 
C  1.59364    1.60009   -4.81704  -0.0923508 -0.0031047  -0.102777 
C  1.43353    1.14777   -3.53224   0.23393    0.217802   -0.597038 
C  1.40549    0.0393548  1.48156   0.149333  -0.290248    0.894109 
C  1.25455   -0.367704   2.78588   0.0401025  0.158123   -0.0359853
H -0.818793  -3.33784    4.6985    0.0376059 -0.200135    0.0461452
H -2.02125   -2.13373    4.27004  -0.153677  -0.0110228   0.265409 
H -1.42837   -2.22847    5.94234   0.206763   0.174764   -0.349942 
H  0.591825   0.133103   5.83413  -0.0996275 -0.160337   -0.117204 
H  0.699529  -1.53932    6.44363  -0.0512383  0.0831117  -0.155521 
H  1.80943   -0.980505   5.1893    0.221711  -0.0153556   0.282928 
H -1.8707    -1.63426    2.52067  -0.0774805 -0.0387339  -0.130338 
H -1.58404   -0.930114   0.251894  0.0285    -0.0349693  -0.106026 
H  0.0316528  0.441261  -1.37017  -0.117599   0.01956    -0.875662 
H  3.02707    0.267372  -0.802187  0.0400655 -0.233862    0.545425 
H  4.69165    0.775485  -2.67948   0.128606  -0.0402461   0.178648 
H  4.9763     1.605     -4.9716   -0.0108169 -0.0353369   0.0123578
H  0.752405   1.8444    -5.44377  -0.0937187  0.00986745 -0.0461665
H  0.437665   1.03997   -3.13755   0.0336486  0.0176378  -0.0872968
H  2.33591    0.508905   1.1851   -0.153683  -0.0697543   0.152429 
H  2.07647   -0.221404   3.46817  -0.0402402  0.117776   -0.0435809
36
Energy=-233.288429636 Properties=species:S:1:pos:R:3:forces:R:3
C  5.73462      2.17958    3.02703   -0.030808    0.0807688   0.176436   
N  4.29858      2.33304    3.04198    0.264923   -0.361455    0.188865   
C  3.70328      3.12317    4.0962     0.136589    0.0640791  -0.16025    
C  3.51919      1.75651    2.07612   -0.0482149  -0.252555   -0.139434   
C  4.01308      0.734726   1.24166   -0.455414    0.321224   -0.038054   
C  3.22696      0.152861   0.272017  -0.799729   -0.153838   -0.408306   
C  1.88947      0.537167   0.0790253 -0.0102019   0.514615    1.72723    
C  0.852446     0.0250575 -0.797797   0.284322   -1.45772    -1.29887    
C  0.000243327 -1.00716   -0.632012   0.930214    0.548947    0.421595   
C -0.835816    -1.60437   -1.64164   -0.797481   -0.073492   -0.438084   
C -0.696646    -1.34542   -3.01586    0.00961222  0.0360214   0.43427    
C -1.5484      -1.90474   -3.93961   -0.309374   -0.288978   -0.0599883  
C -2.56126     -2.76213   -3.51414    0.464254    0.426412    0.326887   
N -3.45293     -3.33193   -4.47377   -0.652762   -0.611465   -0.698776   
O -4.47896     -2.73139   -4.72819    0.327918   -0.0016294   0.181144   
O -3.14296     -4.39695   -4.97784    0.0624622   0.41066     0.26374    
C -2.72218     -3.04333   -2.16156   -0.14614    -0.128336   -0.488839   
C -1.87125     -2.47781   -1.24666    0.502033    0.388217    0.0279134  
C  1.40505      1.54482    0.921913   0.134402    0.0770914   0.0252761  
C  2.18247      2.14125    1.88608    0.217739    0.0933002   0.0760705  
H  6.21149      3.15313    2.89998    0.0604169   0.157226    0.0700969  
H  6.03167      1.56113    2.18406    0.107002    0.161495    0.204655   
H  6.11984      1.72611    3.951     -0.163725    0.0254058  -0.102022   
H  2.93732      2.57234    4.66111    0.215568   -0.0391071  -0.170293   
H  4.47204      3.47134    4.7896    -0.0571143  -0.158337   -0.139395   
H  3.234        3.99168    3.6433    -0.159377    0.372774    0.128175   
H  5.02248      0.384341   1.34818    0.00562975 -0.188681   -0.0812018  
H  3.65715     -0.632881  -0.333038  -0.0875367  -0.0255582  -0.0624093  
H  0.933645     0.483791  -1.77144   -0.296416    0.0802335  -0.386979   
H -0.072106    -1.48086    0.339009   0.0888333   0.0600421   0.0830261  
H  0.0843513   -0.69038   -3.35897    0.0843703   0.0589819  -0.0184321  
H -1.45249     -1.68677   -4.99245    0.0684421   0.00675145 -0.000373049
H -3.52055     -3.70277   -1.86509   -0.0346495  -0.0520634   0.138273   
H -2.01005     -2.69518   -0.201367   0.0288119   0.00449088  0.122328   
H  0.38129      1.877      0.796949   0.0580987  -0.0393867   0.0452673  
H  1.7513       2.93425    2.47575   -0.00269784 -0.0561361   0.0504534  
36
Energy=-233.635407166 Properties=species:S:1:pos:R:3:forces:R:3
C  3.6456    4.56835    2.4688    0.00667842 -0.0187027   0.0197502 
N  4.16163   3.23335    2.27493   0.476649    0.182532   -0.342772  
C  5.47169   2.92312    2.80175  -0.155883   -0.0564756   0.0938491 
C  3.42825   2.2773     1.62619  -0.10999     0.109576   -0.158317  
C  2.31565   2.6141     0.830579 -0.00317237 -0.328105    0.082121  
C  1.5801    1.65152    0.175459  0.101069   -0.177092    0.0662639 
C  1.91327   0.288951   0.254169  0.0705163   0.762996    0.366297  
C  1.14929  -0.759253  -0.361337 -0.937646   -0.504337   -0.748765  
C -0.133376 -0.702895  -0.774615  0.350892    0.944332    1.10348   
C -0.99715  -1.70627   -1.3599    0.287267   -1.45084    -1.09755   
C -1.88031  -2.55751   -0.67408   0.431054    0.581138   -0.00606655
C -2.54768  -3.56992   -1.32313  -0.221314    0.00866224 -0.357531  
C -2.36449  -3.75019   -2.69279   0.113169    0.0871429   0.309179  
N -3.046    -4.81138   -3.36369  -0.348709   -0.274294   -0.217448  
O -2.46474  -5.38326   -4.26547   0.0414081   0.17529     0.0389037 
O -4.17977  -5.07772   -3.00586   0.280202    0.0741331   0.124287  
C -1.50166  -2.92109   -3.40171  -0.250381   -0.316179   -0.0877119 
C -0.836656 -1.9168    -2.74588  -0.0224533   0.0478352   0.436469  
C  3.02811  -0.0335242  1.03751  -0.0623474  -0.170966   -0.173877  
C  3.76398   0.91643    1.70522  -0.0418183   0.0548756  -0.00665099
H  2.86559   4.5563     3.23222  -0.0899806   0.0724584   0.166503  
H  3.19121   4.92289    1.5473    0.109035    0.255635   -0.0760513 
H  4.41946   5.28419    2.77934  -0.120355   -0.431019   -0.152247  
H  6.02447   2.21151    2.17145  -0.247578    0.306789    0.0261697 
H  6.0643    3.83424    2.90986  -0.105355   -0.0847601  -0.109518  
H  5.34486   2.48015    3.78528   0.256529   -0.18106     0.395735  
H  2.01764   3.63936    0.716439 -0.0773389   0.0850839  -0.0116998 
H  0.741656  1.96983   -0.428066  0.0156128  -0.0655686  -0.00235342
H  1.70267  -1.67551   -0.500034 -0.0657011  -0.283052    0.0341154 
H -0.697132  0.208983  -0.622411  0.121453    0.334482    0.195032  
H -2.0359   -2.4261     0.381987  0.0903228   0.0477284   0.1753    
H -3.20875  -4.23579   -0.789491 -0.0176889   0.0227791   0.00666176
H -1.37544  -3.09291   -4.45751   0.0467119   0.023765   -0.103984  
H -0.164423 -1.28627   -3.30238   0.0857018   0.101125    0.0210409 
H  3.31071  -1.07524    1.13242  -0.00353783  0.0522097   0.00423173
H  4.58972   0.590302   2.31699  -0.00302067  0.0118814  -0.0128499 
36
Energy=-234.032697857 Properties=species:S:1:pos:R:3:forces:R:3
C  4.4677    4.50283    1.45742   -0.177575     0.0728245  -0.486933  
N  4.42727   3.16542    1.99463    0.24134      0.568352    0.151119  
C  5.28625   2.83684    3.09932   -0.0260923   -0.501322   -0.254726  
C  3.59274   2.23977    1.47336   -0.556417    -0.68445    -0.488881  
C  2.35251   2.59956    0.915474   0.0513346   -0.0875604   0.0807854 
C  1.51763   1.66559    0.363106   0.0267263   -0.280633    0.0506908 
C  1.84261   0.298818   0.335978  -0.282394     0.461094   -0.0298763 
C  1.00603  -0.731328  -0.208859  -0.039138    -0.18961     0.152208  
C -0.229177 -0.626029  -0.731766  -0.105999    -0.333456   -0.295989  
C -1.03736  -1.70444   -1.27111    0.32335      0.159469   -0.0796859 
C -0.62268  -3.04844   -1.29322   -0.135349     0.0755861   0.239021  
C -1.41741  -4.02555   -1.84316    0.368793    -0.015257    0.256289  
C -2.64825  -3.69981   -2.38149   -0.228269    -0.0398134  -0.256489  
N -3.47546  -4.72602   -2.9343    -0.338173     0.486231    0.0485843 
O -3.10489  -5.87618   -2.83294    0.000128445 -0.189549   -0.0920565 
O -4.52224  -4.36864   -3.45279    0.180284    -0.277865    0.0155785 
C -3.07121  -2.38015   -2.39893    0.121972     0.715183    0.185243  
C -2.2743   -1.387     -1.86099    0.147719    -0.631304    0.0165179 
C  3.06581  -0.0580691  0.899304   0.323507    -0.34469     0.111691  
C  3.92601   0.871923   1.43741   -0.140652     0.0466204  -0.188302  
H  5.50298   4.82019    1.35537    0.208038     0.0569885   0.19774   
H  3.92576   5.26526    2.04257    0.0836967   -0.34284     0.00555754
H  4.06145   4.49126    0.429276   0.027441     0.00650259  0.490419  
H  4.96157   1.88171    3.51787    0.168672     0.00969443 -0.0993515 
H  6.34135   2.77474    2.81051   -0.0291493    0.0194923   0.0116642 
H  5.16834   3.55613    3.88668    0.0595223    0.637919    0.372851  
H  1.99847   3.61319    0.960421   0.141099     0.229473   -0.00434227
H  0.578105  2.00995   -0.0165239 -0.313183    -0.0201659  -0.200191  
H  1.45748  -1.70813   -0.124941  -0.0334934   -0.196853   -0.0578776 
H -0.682892  0.338382  -0.843571  -0.10562      0.368039    0.101244  
H  0.300846 -3.3495    -0.823578   0.0564965    0.121041   -0.0943895 
H -1.0999   -5.05132   -1.85053    0.0504115   -0.208498   -0.00502938
H -4.01737  -2.09609   -2.81708   -0.245266    -0.187734   -0.167038  
H -2.60783  -0.36729   -1.89657   -0.0396633    0.17711     0.051069  
H  3.33064  -1.11825    0.901042   0.104284     0.378947    0.00459473
H  4.90266   0.552222   1.7488     0.11162     -0.0589645   0.258292  
36
Energy=-233.386212975 Properties=species:S:1:pos:R:3:forces:R:3
C -3.19319   3.59744   1.03586    0.622242   0.616673   -0.804666  
N -3.16364   2.19839   0.685922  -1.3314     0.698287    0.549733  
C -4.42132   1.52533   0.507507   0.0492182 -0.483326    0.751812  
C -1.99578   1.53518   0.540152   0.865175  -0.471886    0.0381831 
C -0.845146  2.17371   0.0429935 -0.144796  -0.0867927   0.0541711 
C  0.345756  1.50964  -0.0803049  0.0387027 -0.382407   -0.0493137 
C  0.482721  0.154718  0.26586   -0.09803    0.547914   -0.507744  
C  1.68755  -0.610549  0.119896   0.609633  -0.44177    -0.164901  
C  2.82071  -0.290095 -0.530879   0.966776   1.40609     0.300598  
C  4.12715  -0.946339 -0.594118  -0.957617  -1.49494    -0.0499586 
C  5.42238  -0.402376 -0.66671   -0.863161   0.284429    0.183927  
C  6.52531  -1.2137   -0.785319   0.0738459  0.0429814   0.217307  
C  6.37685  -2.58734  -0.829364  -0.312574  -0.293792   -0.0931454 
N  7.52073  -3.43918  -0.925878   0.654956   0.247295    0.142319  
O  7.54377  -4.27565  -1.80352   -0.143896  -0.113972    0.161362  
O  8.42402  -3.23117  -0.130198  -0.257953  -0.094613   -0.313889  
C  5.11129  -3.15066  -0.78793   -0.540192  -0.00979051 -0.0620217 
C  3.99379  -2.34389  -0.682472   1.03709   -0.0729163   0.0783262 
C -0.66031  -0.480009  0.747026  -0.145021  -0.366834    0.23554   
C -1.85849   0.180141  0.898464   0.276566   0.143493   -0.00848613
H -2.48422   3.79522   1.83659    0.0373419 -0.0366262   0.274042  
H -4.17353   4.01037   1.32879    0.380589  -0.653817   -0.252352  
H -2.81701   4.16382   0.164095  -0.356533   0.269281    0.201611  
H -4.35924   0.562933  1.02015   -0.444814   0.0253192   0.138773  
H -5.26844   2.09929   0.899253   0.368827  -0.0999589  -0.0557174 
H -4.58775   1.29511  -0.527152  -0.212683   0.0433497  -0.778898  
H -0.883851  3.18781  -0.310448  -0.115804   0.201465    0.129913  
H  1.17059   2.05277  -0.492718   0.376184   0.0635786  -0.0657628 
H  1.61196  -1.57685   0.594807   0.181089  -0.217916    0.128704  
H  2.92124   0.673843 -0.988225  -0.428957   0.693291   -0.133809  
H  5.58166   0.660229 -0.56874   -0.163503   0.0964498  -0.130029  
H  7.51259  -0.794029 -0.832388   0.177328   0.117609    0.0197755 
H  4.96442  -4.21252  -0.828472   0.224504  -0.29723    -0.0617943 
H  3.01918  -2.79363  -0.668158  -0.0930006 -0.0231203   0.0118945 
H -0.578175 -1.53789   1.00826   -0.171755   0.33849     0.037186  
H -2.67028  -0.328496  1.38356   -0.158382  -0.194285   -0.122689  
36
Energy=-232.716350241 Properties=species:S:1:pos:R:3:forces:R:3
C -3.84651    3.10448    0.142846    0.454891    0.397729    0.0792696 
N -3.3826     1.78105   -0.192227   -0.599517    0.40952    -0.384262  
C -4.31956    0.793383  -0.655605   -0.688379    0.58421     0.316168  
C -2.07281    1.46159   -0.106227    1.23593    -0.212843    0.189633  
C -1.0666     2.41625   -0.340776   -0.115615   -0.379595    0.0586561 
C  0.26077    2.10032   -0.228037    1.03195    -0.678091    0.224262  
C  0.692705   0.806951   0.111144   -1.10283    -2.13181    -0.568853  
C  1.98851    0.131345   0.184236    1.66321     1.85523     0.284984  
C  2.54748   -1.05663   -0.10992    -1.29492     0.967117   -1.23315   
C  3.95827   -1.43141   -0.126952    0.793388    0.0519694   1.29157   
C  4.83476   -1.56589   -1.21895    -0.929949    0.388266    0.280178  
C  6.14553   -1.93493   -1.03334     0.0853227  -0.138056   -0.0170104 
C  6.62682   -2.17542    0.239995   -0.28075     0.190213    0.291758  
N  8.00045   -2.52244    0.42995     0.477018   -0.704438   -0.0444011 
O  8.68675   -1.82603    1.14722    -0.216316   -0.0764418  -0.0646028 
O  8.37956   -3.53723   -0.134657   -0.0205019   0.504591    0.0955581 
C  5.77962   -2.07792    1.33244    -0.204956    0.172846    0.195037  
C  4.45585   -1.72084    1.15656     0.558724   -0.0488041  -0.661464  
C -0.304277  -0.140835   0.331708   -0.979406   -0.277771   -0.0258316 
C -1.6429     0.167275   0.2449     -0.039938    0.215582    0.165471  
H -4.52311    3.05207    0.992786   -0.337403   -0.0844068   0.100484  
H -4.35239    3.65007   -0.671906    0.216682   -0.335498    0.0712847 
H -2.98556    3.70517    0.489545   -0.448903   -0.244098   -0.258484  
H -5.3179     1.22306   -0.548068   -0.0202484  -0.0385187  -0.255745  
H -4.1637     0.474358  -1.69216     0.13394     0.166462    0.116187  
H -4.29767   -0.0609569 -0.00687932  0.00451372 -0.677228    0.218942  
H -1.31146    3.40823   -0.673689   -0.110376    0.130526    0.0168438 
H  0.969618   2.87105   -0.449218    0.435919    0.199339   -0.0466143 
H  2.60485    0.909183   0.608607    1.29579    -0.0388288  -0.0184117 
H  1.95519   -1.83204   -0.553064   -0.576638   -0.274481   -0.290225  
H  4.51246   -1.32224   -2.21938    -0.206619   -0.046193    0.00915472
H  6.81281   -2.02854   -1.86944     0.0942292   0.00237462 -0.193747  
H  6.12242   -2.26653    2.33127     0.306956   -0.0948941   0.158279  
H  3.80755   -1.6655     2.01034    -0.122092    0.0642263   0.0867388 
H  0.0113508 -1.1565     0.582548   -0.333048    0.365333   -0.0146539 
H -2.36298   -0.572377   0.54058    -0.160058   -0.183531   -0.172997  
36
Energy=-233.357248517 Properties=species:S:1:pos:R:3:forces:R:3
C  4.49336   2.55241    -3.93816   0.108735    0.211594    0.664498 
N  3.65738   1.38199    -4.03932   0.751557    0.703395   -0.618569 
C  3.54775   0.734681   -5.31817  -0.753638    0.2846     -0.105991 
C  3.00894   0.896077   -2.9584   -0.620395   -0.354151    0.885277 
C  3.54761   1.01313    -1.66418  -0.0625173  -0.241279   -0.290178 
C  2.87912   0.544637   -0.565059 -0.685803   -0.214248    0.249994 
C  1.63019  -0.0910607  -0.667434  0.264367    1.09258    -0.555414 
C  0.784091 -0.53752     0.410164  0.270685   -0.650405    1.64468  
C  0.463784  0.0584494   1.57312   0.815517    0.0939863  -0.652007 
C -0.24049  -0.46127     2.73602  -0.984392   -1.03877    -0.159898 
C  0.243513 -1.50678     3.54314   0.104235    0.474397   -0.329396 
C -0.527534 -2.04066     4.54774   0.146153   -0.0723411   0.107003 
C -1.79781  -1.54988     4.78518  -0.268289    0.332565   -0.0181111
N -2.58505  -2.07967     5.85431  -0.0144453  -0.669456   -0.11099  
O -3.43328  -1.37654     6.36085   0.0688993   0.0188821  -0.0520824
O -2.36164  -3.24119     6.15971  -0.0830389   0.346181    0.163591 
C -2.31191  -0.539226    3.98832   0.142892    0.510837   -0.265016 
C -1.55068  -0.00391196  2.96619   0.440719   -0.368671    0.391134 
C  1.10292  -0.217081   -1.9508   -0.199643   -0.287032   -0.246201 
C  1.75207   0.26937    -3.06271   0.159393    0.120843    0.249027 
H  4.09136   3.34579    -4.56417  -0.0257706   0.103603   -0.346771 
H  5.55359   2.40228    -4.20415  -0.347549   -0.211295    0.0591462
H  4.43949   2.93883    -2.90373   0.144221   -0.200303   -0.501273 
H  2.52424   0.367587   -5.42075   0.0758074   0.142841   -0.382714 
H  3.78632   1.40358    -6.15254  -0.06734    -0.0427373   0.323938 
H  4.17553  -0.134425   -5.36025   0.654713   -0.496105   -0.11176  
H  4.52901   1.42212    -1.50795   0.13657     0.11374    -0.0859913
H  3.36404   0.643602    0.383877 -0.0237884   0.00333558  0.455738 
H  0.505398 -1.56885     0.25625  -0.451243   -0.2375      0.172047 
H  0.712552  1.08845     1.7333    0.297598    0.567103   -0.240035 
H  1.25332  -1.86968     3.43046   0.00208287  0.0143829  -0.250248 
H -0.150596 -2.83334     5.16634   0.0757688  -0.153262    0.13748  
H -3.29704  -0.143961    4.14339  -0.273517   -0.0951686   0.218457 
H -1.96837   0.766932    2.34679  -0.00590676  0.122961   -0.144997 
H  0.138983 -0.721499   -2.05323   0.262473    0.278504   -0.106952 
H  1.2431    0.248189   -4.00798  -0.055107   -0.203608   -0.147412 
36
Energy=-233.06436887 Properties=species:S:1:pos:R:3:forces:R:3
C  5.13369   4.09407   0.748007   1.07608     0.226185   0.450251  
N  5.27912   2.76998   0.193049   0.267832    0.740427  -0.340534  
C  6.52351   2.3794   -0.411191  -0.424536   -0.179919  -0.452436  
C  4.22704   1.9228    0.213234  -1.15637    -0.76693   -0.101942  
C  3.29644   1.93175   1.26811    0.399632   -0.11307   -0.218523  
C  2.21526   1.09186   1.27659   -0.53441    -0.639046  -0.477242  
C  1.98264   0.166233  0.245319   0.487182    1.44072   -0.574108  
C  0.845122 -0.701028  0.0355223 -1.54371    -0.791186   1.26787   
C -0.463237 -0.443119 -0.14318    1.03648     0.556577   0.442684  
C -1.60558  -1.34443  -0.139427   0.0675183  -1.40387   -0.480664  
C -1.97629  -2.13091   0.966382   0.296993    0.59454   -0.282721  
C -2.9876   -3.05647   0.86962   -0.336684    0.0219436  0.122929  
C -3.66445  -3.22497  -0.323834   0.283015    0.251269  -0.392359  
N -4.7331   -4.16888  -0.425776  -0.679079   -0.405055   0.504875  
O -4.57073  -5.14647  -1.12465   -0.0472741   0.25372   -0.0726325 
O -5.73119  -3.9398    0.24029    0.469622   -0.125729  -0.31825   
C -3.3028   -2.48407  -1.43782    0.203547    0.252665  -0.126554  
C -2.27806  -1.55994  -1.35601   -0.0674274  -0.0911741  0.753951  
C  2.91122   0.149917 -0.793135   0.218765   -0.262081  -0.190122  
C  3.99015   1.0038   -0.82729   -0.0901685   0.179141   0.22079   
H  5.00502   3.99588   1.82352   -0.161086    0.244371   0.308499  
H  4.32093   4.72936   0.356557   0.205928   -0.600334  -0.175385  
H  6.09377   4.62576   0.614505  -0.456268   -0.12274   -0.114224  
H  6.45362   1.32717  -0.695439   0.0128478   0.173613  -0.107479  
H  6.77434   2.98416  -1.28975    0.00482312 -0.0421134  0.0129408 
H  7.31927   2.43607   0.306284   0.559549    0.286351   0.468581  
H  3.44094   2.55923   2.12847    0.0512224   0.207811  -0.00154227
H  1.56581   1.1358    2.12611   -0.418865   -0.0782072  0.188272  
H  1.15798  -1.71753   0.219445  -0.288763   -0.56068   -0.187187  
H -0.788563  0.556872 -0.349649   0.163742    0.654962  -0.0391763 
H -1.51584  -1.9806    1.93049    0.242641    0.0163486 -0.0977474 
H -3.27223  -3.64889   1.71879   -0.0415778  -0.090807   0.20351   
H -3.80415  -2.59883  -2.37922   -0.224165   -0.20521   -0.143252  
H -1.99813  -1.0053   -2.23142    0.0771534   0.135284  -0.100516  
H  2.75598  -0.572911 -1.59783    0.108936    0.352082   0.1321    
H  4.60337   1.02562  -1.70849    0.236878   -0.109852  -0.0826526 
36
Energy=-232.94129562 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63917   -1.21213   1.94152   -0.411176  -0.42595    0.336358 
N  5.99437   -0.352005  0.980617   0.979212  -0.695002   0.23104  
C  6.81273    0.538744  0.203594  -0.0619294  0.648514   0.599964 
C  4.65734   -0.401715  0.79392   -0.973405   0.0409338 -0.0632839
C  3.93645   -1.59853   0.95765   -0.0452538  0.291749  -0.0864312
C  2.57787   -1.64439   0.794569  -1.08401    0.298691  -0.16879  
C  1.83109   -0.50801   0.440515   0.240136   2.14899   -1.40157  
C  0.434686  -0.233168  0.0939879 -0.81296   -2.50396    1.21341  
C -0.30412    0.632448 -0.623737   0.582954   0.990546  -1.335    
C -1.72607    0.697675 -0.967136   0.0640662 -1.24393    1.84324  
C -2.43834    1.67294  -1.68846    0.818417  -0.255452  -0.0556227
C -3.80697    1.61325  -1.79826    0.242724   0.119984  -0.135858 
C -4.50836    0.582293 -1.20156   -0.235998  -0.0734473  0.202671 
N -5.93006    0.517543 -1.33404    0.116308  -0.5288     0.0500922
O -6.507      1.49015  -1.77181   -0.158986   0.0975014 -0.0293835
O -6.46588   -0.534351 -1.01983   -0.038296   0.343501  -0.0379534
C -3.83637   -0.37742  -0.461241   0.615541  -0.428524   0.19758  
C -2.46126   -0.319896 -0.33248   -1.13879    0.305895  -0.440682 
C  2.54738    0.674256  0.267029   1.09946    0.637684  -0.0740896
C  3.90987    0.741267  0.450048  -0.0184582 -0.0274979  0.165659 
H  7.18808   -0.609209  2.66132    0.270854   0.184252   0.0179205
H  7.32838   -1.96266   1.51833   -0.255883   0.267593  -0.104552 
H  5.86285   -1.73619   2.52886    0.392477   0.15253   -0.324543 
H  6.52148    1.55927   0.461594   0.402454   0.307824   0.0391733
H  7.88459    0.402645  0.385509  -0.404604  -0.102075   0.0927182
H  6.60712    0.432161 -0.844062  -0.0230227 -0.267778  -0.67192  
H  4.44122   -2.52579   1.1582     0.144665  -0.0630092  0.0929157
H  2.10145   -2.59606   0.90759   -0.356617  -0.319869   0.0173998
H -0.0642096 -1.01554   0.645338  -1.07122   -0.317157  -0.0791203
H  0.176519   1.40099  -1.19538    0.83851    0.431733  -0.13644  
H -1.91953    2.45393  -2.2223     0.176874   0.0818251  0.129392 
H -4.34548    2.35574  -2.35665   -0.0874822  0.144292  -0.11048  
H -4.3544    -1.18425   0.0198316 -0.38007   -0.0694111  0.0344111
H -1.95627   -1.06081   0.257728  -0.0464956 -0.0468977 -0.0066556
H  1.98665    1.56634  -0.0226089  0.443141  -0.250232   0.225723 
H  4.38829    1.70206   0.41799    0.17687    0.124945  -0.227289 
36
Energy=-232.724543238 Properties=species:S:1:pos:R:3:forces:R:3
C  6.45683  -2.08038   -0.886402   0.495776  -0.0118539   -0.335203  
N  5.19016  -2.42086   -1.48583    0.514377  -0.373566     0.162297  
C  5.1138   -3.36198   -2.57053    0.991969   0.273362    -0.14162   
C  4.05532  -1.87361   -0.998343  -1.20619    0.675657     0.532746  
C  3.92323  -1.54648    0.363418  -0.110677  -0.280083    -0.423069  
C  2.78354  -0.96752    0.853683  -1.03281    0.37461     -0.139183  
C  1.67969  -0.68272    0.0322124  1.41147    0.527454    -0.998176  
C  0.442178  0.025971   0.301987  -1.07871    0.452779     1.88656   
C  0.107482  1.32675    0.380812   0.76444    0.851685    -0.970115  
C -1.12686   2.02739    0.740855  -0.67517   -1.74616      0.811613  
C -1.39066   3.40601    0.833585   0.73027   -0.693574    -0.529601  
C -2.59399   3.86588    1.31243   -0.156783   0.0180917   -0.0908458 
C -3.57249   2.97293    1.70743    0.307521  -0.283295    -0.223746  
N -4.83218   3.46248    2.17293   -0.695758   0.0484457    0.836002  
O -5.68104   3.75513    1.3579     0.300184  -0.00317191   0.103068  
O -4.97087   3.52606    3.38496    0.0155557  0.0123491   -0.5903    
C -3.33079   1.60934    1.65357    0.123395  -0.333982    -0.087536  
C -2.11911   1.13547    1.18658   -0.603587   0.947753     0.169751  
C  1.80693  -1.01786   -1.31405   -0.0876637 -0.0955972   -0.319908  
C  2.95471  -1.57892   -1.82609    0.219062   0.00160609   0.289765  
H  7.20742  -2.77443   -1.25769    0.075643  -0.166069     0.155829  
H  6.48988  -2.08881    0.216425  -0.189127  -0.0957274   -0.544317  
H  6.77688  -1.08379   -1.24227   -0.148196  -0.0670482    0.266516  
H  6.09097  -3.36524   -3.05837    0.0072768 -0.294636    -0.0387395 
H  4.84962  -4.38033   -2.26446    0.0117658  0.10006      0.143982  
H  4.41885  -3.01479   -3.3106    -0.416153  -0.0325783   -0.325623  
H  4.69317  -1.79677    1.07008    0.144869   0.0401635    0.00150456
H  2.74467  -0.773119   1.9054    -0.174821   0.252848     0.362438  
H -0.256713 -0.716769   0.655373  -0.646111  -0.0640721    0.0519899 
H  0.77995   2.0759     0.0133834  1.02081    0.0408992   -0.121291  
H -0.67715   4.13055    0.472973   0.208102  -0.0677741    0.0732539 
H -2.79359   4.91919    1.37387    0.0311354  0.219645    -0.0304611 
H -4.06765   0.892844   1.96087   -0.333627  -0.000371761  0.146459  
H -1.94018   0.0772204  1.1662    -0.0834423 -0.0197992   -0.00608181
H  0.953845 -0.817577  -1.96693    0.390092  -0.0173573    0.0643316 
H  3.03743  -1.70557   -2.88917   -0.124884  -0.190689    -0.142292  
36
Energy=-233.329154675 Properties=species:S:1:pos:R:3:forces:R:3
C  4.20161  -2.30254     4.24788   -0.121504  -0.1455      0.471302  
N  4.22252  -0.9465      3.75787    0.797181  -0.775282    0.0613451 
C  5.13609   0.00496398  4.3301    -0.5529     0.00852383  0.720308  
C  3.40959  -0.589787    2.73959   -0.800308   0.306887   -0.866338  
C  3.04538  -1.5046      1.73494    0.0523794  0.181523    0.0829899 
C  2.20049  -1.15175     0.717051  -0.145303   0.370341   -0.0762606 
C  1.6638    0.142338    0.608842   0.398121  -0.615486    0.125511  
C  0.77033   0.577974   -0.425804  -0.26845    0.0862908  -0.997361  
C  0.205721 -0.144181   -1.41067   -0.59821   -0.578655    1.21069   
C -0.791137  0.256001   -2.40001    0.29165    1.05606    -0.866498  
C -2.15872  -0.0639607  -2.47821    0.850406  -0.0331886   0.623062  
C -2.93901   0.409941   -3.50551   -0.0981488  0.141559   -0.0491376 
C -2.38792   1.21925    -4.48131    0.360963  -0.0115302   0.286572  
N -3.2167    1.73137    -5.52726   -0.0857878  0.0820261  -0.999759  
O -3.98676   2.63238    -5.27105    0.0829932 -0.269336    0.0735038 
O -3.0658    1.22899    -6.63051   -0.103651   0.281824    0.476156  
C -1.03746   1.52855    -4.44575    0.239817  -0.0378152  -0.00236324
C -0.239946  1.04636    -3.42483   -0.874847  -0.114867    0.00218286
C  2.03443   1.05103     1.5977    -0.0644928  0.402297    0.00708306
C  2.86418   0.70479     2.63982   -0.0566847 -0.248435   -0.0171185 
H  4.91468  -2.38568     5.06491    0.163153  -0.043263   -0.0581312 
H  4.42957  -3.08634     3.50553   -0.0191187  0.423606    0.156546  
H  3.21434  -2.51697     4.69686    0.155369  -0.0434718  -0.310523  
H  4.60727   0.510555    5.14102    0.263813   0.170182    0.492499  
H  6.05379  -0.452927    4.71566   -0.296233  -0.0507387  -0.168621  
H  5.3842    0.77083     3.6208     0.248569   0.219158   -0.54839   
H  3.46834  -2.49205     1.70564    0.0228856 -0.137173    0.176343  
H  1.99109  -1.89245    -0.0265483 -0.1896    -0.154605   -0.306269  
H  0.611207  1.64526    -0.401982  -0.320033   0.177495   -0.0876271 
H  0.334512 -1.20777    -1.43615    0.275489  -0.539685    0.228407  
H -2.63737  -0.63749    -1.69972    0.159951  -0.143074    0.0531723 
H -3.98429   0.16939    -3.55649   -0.207093  -0.0657612   0.0629567 
H -0.580152  2.14725    -5.19331   -0.0883405  0.158372   -0.302046  
H  0.807618  1.28067    -3.4196     0.13472    0.0498219   0.0863074 
H  1.63908   2.06705     1.52343    0.138874  -0.290196    0.205786  
H  3.01871   1.41161     3.43326    0.254372   0.182099    0.0537202 
36
Energy=-233.065238292 Properties=species:S:1:pos:R:3:forces:R:3
C  5.97419   1.09418   -3.16841    0.0699471   0.155081    0.594635  
N  4.7133    0.436189  -3.4054     0.751013    0.0380975  -0.485374  
C  4.39347   0.0301856 -4.74668   -0.529207    0.133998    0.21978   
C  3.85064   0.202928  -2.39228   -0.775281   -0.0667364   0.96858   
C  4.30356  -0.0440214 -1.08356   -0.245581   -0.154108   -0.354724  
C  3.42959  -0.254332  -0.0509027 -1.08568    -0.302681    0.52294   
C  2.03733  -0.251449  -0.24069   -0.770927    1.41129    -1.45259   
C  0.872802 -0.362315   0.635383   0.737995   -0.744523    2.14339   
C -0.219283  0.359767   0.945549   0.890934   -0.929423   -1.57815   
C -1.246     0.0341476  1.92597   -0.244317   -0.0841086   0.957294  
C -2.22223  -0.975604   1.8474     0.769696    0.163222   -0.204321  
C -3.11709  -1.17632    2.87097   -0.045766   -0.136146   -0.100517  
C -3.06642  -0.386229   4.00413    0.190705    0.323239    0.258348  
N -3.97238  -0.61471    5.08604   -0.492185   -0.262108   -0.338693  
O -3.90816   0.102382   6.06181    0.0376837  -0.0974806   0.0179783 
O -4.78707  -1.5107     4.92547    0.155367    0.216337    0.329997  
C -2.13354   0.634373   4.09787    0.450426    0.32313    -0.227832  
C -1.2373    0.854398   3.06872   -0.56178    -0.473995   -0.132924  
C  1.58995  -0.0185089 -1.53935    0.0819269   0.234891   -0.724255  
C  2.4554    0.217536  -2.58321    0.259843    0.0422359  -0.00841548
H  6.01157   2.02722   -3.72607    0.0561621   0.130863   -0.344262  
H  6.87177   0.503041  -3.41801   -0.415595   -0.0447481   0.00480906
H  6.02787   1.38627   -2.10348    0.0563178  -0.213281   -0.520848  
H  3.54193  -0.652623  -4.70785   -0.0350099   0.183802   -0.0664027 
H  4.15877   0.8776    -5.40037    0.0192655  -0.019451   -0.00515982
H  5.20324  -0.536019  -5.16491    0.673584   -0.14728    -0.305964  
H  5.35264  -0.13327   -0.868446   0.158884    0.0737967  -0.039543  
H  3.84791  -0.464035   0.911621  -0.00790413  0.00389817  0.488481  
H  1.12414  -1.2185     1.24264   -0.65079    -0.400808    0.857278  
H -0.49614   1.19911    0.339495   0.17752     0.599895   -0.186857  
H -2.24943  -1.65374    1.00866    0.0759007   0.139082   -0.159287  
H -3.85541  -1.95362    2.8097    -0.136602   -0.154155   -0.0106414 
H -2.07564   1.26874    4.96099   -0.187063    0.00920007  0.30752   
H -0.531347  1.65913    3.14836    0.175957    0.0727872  -0.032087  
H  0.510717 -0.0265593 -1.71054    0.425233    0.129108   -0.110945  
H  2.04992   0.506927  -3.53445   -0.0306691  -0.152925   -0.281241  
36
Energy=-232.791442999 Properties=species:S:1:pos:R:3:forces:R:3
C  7.02833  -0.381741  -0.75755    0.0728159  0.664705   -0.923283  
N  6.09742   0.401392   0.0183482  1.04702   -0.349063    0.369211  
C  6.61878   1.41146    0.898204  -0.411158  -0.329506    0.452446  
C  4.76935   0.163707  -0.050454  -1.27789   -0.430067    0.0684664 
C  4.15959  -0.260241  -1.24516    0.184449   0.136443    0.407816  
C  2.81823  -0.52688   -1.30928   -1.10643   -0.0413581   0.469001  
C  1.9748   -0.377953  -0.195344   0.833495   1.94043     0.504308  
C  0.526722 -0.424798  -0.0493302 -1.70389   -1.00062    -1.14023   
C -0.480482  0.451799   0.116109   1.69824    0.171224    0.223738  
C -1.92875   0.283125   0.159589  -0.692879  -1.66305    -0.302372  
C -2.693     0.099678   1.32623    0.646186   0.424726   -0.351361  
C -4.02998  -0.210481   1.25521   -0.202348   0.281544    0.0586118 
C -4.64924  -0.341837   0.0263384  0.302968   0.120377   -0.117244  
N -6.04668  -0.63627   -0.0333899 -0.564452  -0.566112   -0.493006  
O -6.82701   0.152141   0.456459   0.223708  -0.147917    0.0960545 
O -6.35865  -1.66905   -0.606406   0.0621963  0.484265    0.20614   
C -3.91567  -0.194231  -1.14018    0.200242   0.0915775  -0.146974  
C -2.56727   0.104283  -1.081     -0.163692   0.0226422   0.755788  
C  2.5775    0.0532912  0.984363   0.26012    0.234772    0.35146   
C  3.92827   0.302998   1.07051    0.130167  -0.363701   -0.193447  
H  6.48204  -1.12964   -1.32776    0.023902  -0.159296    0.220682  
H  7.84325  -0.88682   -0.211482  -0.46362    0.409141    0.23016   
H  7.47316   0.294475  -1.51063    0.310887  -0.233172    0.126431  
H  5.78751   1.83222    1.46812    0.229714  -0.0737006   0.0663111 
H  7.37822   1.02125    1.58486   -0.0673808 -0.00341121 -0.0674521 
H  7.02719   2.22637    0.332215   0.536375   0.447726   -0.45731   
H  4.72109  -0.330131  -2.15875    0.178314  -0.061351   -0.0635025 
H  2.42013  -0.817755  -2.25919   -0.335797  -0.127098   -0.289231  
H  0.295291 -1.47305   -0.161585  -0.931227  -0.430709    0.00207603
H -0.269864  1.49871    0.20597    0.601979   0.591621    0.0393145 
H -2.25971   0.259291   2.30136    0.219663  -0.146597   -0.0389644 
H -4.61095  -0.341745   2.1487    -0.0834698 -0.00610957  0.206748  
H -4.36691  -0.298402  -2.10781   -0.304475  -0.0958692  -0.127348  
H -2.00854   0.199314  -1.99265    0.142358   0.0386072  -0.0948803 
H  1.93605   0.189204   1.85854    0.346392  -0.0296085  -0.200479  
H  4.35305   0.517899   2.03301    0.0575211  0.198513    0.152319  
36
Energy=-233.771327853 Properties=species:S:1:pos:R:3:forces:R:3
C  4.63534   3.76154  -2.38013   -0.171182  -0.119882   0.358387 
N  4.995     2.41926  -1.97237    0.419588   0.709308  -0.372105 
C  6.40077   2.07478  -1.95082   -0.367924  -0.336648  -0.512791 
C  4.08014   1.64499  -1.34379   -0.561337  -1.02752    0.0868531
C  2.97952   2.17625  -0.671847  -0.0840589  0.944656   0.230233 
C  2.00287   1.40047  -0.114246  -0.493409   1.18784    0.571764 
C  2.01015   0.034399 -0.235052   0.175759  -1.61288    0.100322 
C  0.964337 -0.80563   0.282159  -0.787807  -0.38916    0.133006 
C -0.215515 -0.385163  0.821305   0.47983   -0.897225  -0.491113 
C -1.34085  -1.20602   1.2175     0.556533  -0.322095  -0.483405 
C -1.55347  -2.54198   0.80157    0.789119   0.244984  -0.467215 
C -2.61003  -3.25936   1.28853    0.323978   0.0412431 -0.171509 
C -3.52982  -2.65798   2.13036    0.0964718  0.240378  -0.277129 
N -4.59155  -3.4776    2.57012   -0.275534   0.181532   1.32229  
O -4.72959  -4.57172   2.04927   -0.338635   0.301671   0.184396 
O -5.24193  -3.05944   3.53132    0.0636652 -0.435047  -0.788498 
C -3.36969  -1.32306   2.50734   -0.0343884 -0.682654  -0.012148 
C -2.28222  -0.622033  2.059     -0.174963   0.386589   0.677855 
C  3.11314  -0.574012 -0.878061   0.520355   1.53763   -0.333557 
C  4.12461   0.234846 -1.40823   -0.66133   -0.678087   0.349491 
H  5.18126   4.0056   -3.26491    0.462789   0.0430629 -0.793245 
H  4.91592   4.5472   -1.65242   -0.412715  -0.339312   0.0637024
H  3.56579   3.78251  -2.64629    0.429905   0.150417   0.372129 
H  6.48329   1.23385  -1.27749    0.364262  -0.21675    0.129781 
H  6.80876   1.77565  -2.94633   -0.371865   0.294063   0.491789 
H  6.97728   2.9046   -1.56141    0.188765   0.205729   0.0245687
H  2.87291   3.2442   -0.497755   0.292724  -0.115368  -0.253971 
H  1.24023   1.93128   0.481257   0.324047  -0.526435  -0.468472 
H  1.16183  -1.88256   0.170491  -0.270336   0.497004   0.0919618
H -0.407164  0.653061  0.982346   0.174036   0.483091  -0.011517 
H -0.885315 -3.01619   0.0654354 -0.232855   0.370084   0.587812 
H -2.73506  -4.30511   1.09281   -0.0119214 -0.236174  -0.333882 
H -4.05679  -0.89454   3.19279   -0.523339   0.281888   0.333831 
H -2.13424   0.379626  2.4707     0.0278    -0.271364  -0.405147 
H  3.1883   -1.63645  -1.03114   -0.146163  -0.062015   0.163402 
H  4.92123  -0.284228 -1.91274    0.230137   0.167443  -0.0978681
36
Energy=-233.086154852 Properties=species:S:1:pos:R:3:forces:R:3
C  0.170913  -3.32742   4.39599   0.0862335 -0.46994    -0.260073 
N  1.34774   -3.29584   3.55079   0.307107   0.0254814   1.20324  
C  2.37413   -4.28403   3.80718   0.277107   0.375344   -0.157003 
C  1.37347   -2.56485   2.41212   0.402046   0.993316   -0.749522 
C  0.215422  -2.20289   1.72434  -0.608811  -0.572647    0.180332 
C  0.225623  -1.38885   0.627153 -1.14223   -0.101092   -0.222433 
C  1.38319   -0.818164  0.163315  0.753752   0.197112    0.603292 
C  1.35231    0.143076 -0.90917   0.415797   1.71712    -1.4503   
C  0.814378   1.39572  -0.941401  0.884403  -1.51378     0.384871 
C  0.948466   2.43463  -1.94362   0.671119  -0.249277   -0.706615 
C  2.17013    2.77788  -2.5703    0.103481  -0.801581    0.798038 
C  2.19174    3.67445  -3.60168   0.0693373  0.0815955   0.0410383
C  1.02851    4.31773  -3.98827  -0.238461  -0.136146    0.580967 
N  1.14223    5.23571  -5.05457  -0.58339   -0.0322133  -1.29804  
O  2.19935    5.83065  -5.18103  -0.495281  -0.0193268  -0.0275331
O  0.197438   5.28662  -5.8461    0.730146   0.336588    0.713025 
C -0.177883   4.03563  -3.34422   0.626677   0.103722   -0.572732 
C -0.205749   3.09908  -2.34566  -0.635784  -0.183554   -0.0156264
C  2.59986   -1.16616   0.794846 -1.07322   -0.664806    0.667547 
C  2.57453   -2.0334    1.89287  -0.0476682  0.527126   -0.747733 
H -0.639801  -2.96397   3.80347  -0.702817   0.148944   -0.176946 
H  0.193489  -2.66009   5.27899   0.540994  -0.516945   -0.17821  
H -0.0621687 -4.37394   4.6523    0.110344   0.421633    0.285487 
H  2.09604   -5.14206   3.21238   0.267529  -0.72449    -0.161315 
H  3.4065    -3.97035   3.51945  -0.913248  -0.0626439   0.260706 
H  2.36034   -4.55418   4.85572   0.113766   0.0214273   0.158065 
H -0.759425  -2.60574   1.98813   0.257142  -0.0238325   0.0969405
H -0.739319  -1.26069   0.107096  0.69016    0.27295     0.221531 
H  1.91583   -0.232816 -1.77659  -0.0724334  0.584493    0.0945282
H  0.223981   1.76138  -0.130045 -0.346819  -0.248847    0.672277 
H  3.12213    2.34533  -2.22418  -0.711046  -0.00840616 -0.224363 
H  3.07367    3.86784  -4.17815   0.404047   0.116979    0.0750048
H -1.06725    4.5011   -3.68766  -0.534177   0.393853   -0.1546   
H -1.18729    2.82543  -1.95018   0.475453   0.0693877   0.131036 
H  3.54919   -0.750133  0.505822 -0.0697944  0.0932126  -0.220636 
H  3.52772   -2.23567   2.35014  -0.0114666 -0.150762    0.155761 
36
Energy=-232.940930721 Properties=species:S:1:pos:R:3:forces:R:3
C -3.92216  -1.1614   -2.52723    0.130359  -0.000410023 -0.271234 
N -2.63132  -1.81342  -2.43499   -0.320545  -0.549114     0.0110218
C -2.36246  -2.95379  -3.28573   -0.186465   0.349307    -0.10572  
C -1.60982  -1.21361  -1.78051    0.886368   0.115072     0.984669 
C -1.53885   0.167764 -1.60189   -0.544884   0.43963     -0.570762 
C -0.561114  0.773198 -0.864279  -0.116497   1.32876      0.0306508
C  0.389127  0.047571 -0.192492   1.10286   -1.87501      0.74549  
C  1.35397   0.537903  0.769179   1.50726    1.44357      0.140732 
C  2.69433   0.2903    0.728787   0.326448  -1.51235      0.430491 
C  3.83825   0.742204  1.54061   -1.48776    0.857125     0.2411   
C  5.13436   0.227649  1.78218   -0.99992   -1.04025     -0.818109 
C  6.07388   0.988181  2.4201    -0.227913  -0.177037    -0.21897  
C  5.74022   2.23934   2.90962   -0.142927  -0.430355    -0.12774  
N  6.785     2.93311   3.5575    -0.248868   1.60066     -0.0123779
O  7.92694   2.52223   3.43674   -0.306657   0.188254     0.372887 
O  6.46134   3.98111   4.12203    0.563966  -0.720551    -0.0782615
C  4.44971   2.74219   2.73213    0.675073  -0.0181148    0.201525 
C  3.52528   1.99933   2.04757    0.288246   1.20044      0.390825 
C  0.395253 -1.35745  -0.353993  -1.44841    0.137696    -1.15924  
C -0.590366 -1.95711  -1.14605    0.717009   0.295988     0.433421 
H -3.82382  -0.394496 -3.26386   -0.297682   0.860473    -0.884653 
H -4.24165  -0.629578 -1.61036    0.28908   -0.809789    -0.166021 
H -4.67933  -1.87037  -2.90042    0.247707   0.242374     0.558758 
H -3.28133  -3.09891  -3.83523   -0.0464082 -0.405234    -0.359903 
H -1.52974  -2.80922  -4.01556   -0.459202   0.143132     0.617186 
H -2.16256  -3.83043  -2.68229    0.125284  -0.322372     0.0274602
H -2.22666   0.847686 -2.09871   -0.06995   -0.374916     0.0122833
H -0.5493    1.87659  -0.883929   0.119182  -0.63995      0.350793 
H  0.958233  1.29558   1.46242    0.226888  -0.33052     -0.240669 
H  3.09337  -0.473668  0.0981535 -0.455255  -0.581632    -0.947875 
H  5.39903  -0.797855  1.4797    -0.244437   0.618684    -0.06646  
H  7.09616   0.681942  2.51328    0.175221  -0.351353     0.129931 
H  4.2272    3.72302   3.06983   -0.118943   0.601635     0.344071 
H  2.5669    2.47818   1.83093    0.419578  -0.369052     0.145367 
H  1.09356  -2.0016    0.151271   0.110964   0.193315     0.0709952
H -0.552228 -3.03118  -1.20525   -0.188768  -0.108117    -0.211662 
36
Energy=-233.033042458 Properties=species:S:1:pos:R:3:forces:R:3
C -3.6373      2.57328   -1.91631   0.104701   0.0756067  -0.096076  
N -2.55115     1.88654   -2.5853   -0.827506   0.160163   -0.0833117 
C -2.43014     2.0354    -4.02006  -0.454893  -0.636259    0.298713  
C -1.5381      1.36908   -1.85214   0.879975  -1.07051     0.416404  
C -1.21045     1.8429    -0.582001 -0.305171   0.790793   -0.01375   
C -0.251058    1.26724    0.202073  0.391705   0.52385     1.08364   
C  0.416137    0.134736  -0.189161  0.0163044 -1.11743    -1.72037   
C  1.34664    -0.65856    0.580379  2.1124     0.123132    1.35039   
C  2.69868    -0.485122   0.542262 -2.12049   -1.50597    -0.281327  
C  3.6672     -1.1755     1.38345  -0.100636  -0.283615    0.572099  
C  3.79228    -2.54788    1.70582  -1.25537    0.46939    -0.699687  
C  4.79862    -2.97833    2.52439   0.23771   -0.0379561  -0.0898718 
C  5.65574    -2.06403    3.1124   -0.0767858  0.591474   -0.599696  
N  6.70038    -2.57868    3.91274   0.138502  -1.18472     0.714845  
O  6.92399    -2.02444    4.97587   0.354116  -0.00980145 -0.487051  
O  7.20303    -3.64365    3.54541  -0.180747   1.09649     0.384948  
C  5.51342    -0.699474   2.85261   0.210723  -0.787611    0.259351  
C  4.53659    -0.275718   1.99163   0.6809     0.443638   -0.186973  
C  0.15554    -0.382656  -1.47936  -1.19486    1.30279    -0.018204  
C -0.802079    0.244015  -2.28474   0.572537  -0.353618    0.49545   
H -3.66879     3.56769   -2.30438  -0.252873   1.03769    -0.378116  
H -3.48797     2.70247   -0.82702  -0.247066  -0.648791   -0.72182   
H -4.60103     2.10001   -2.16625   0.287157  -0.0520082   0.330641  
H -1.53372     1.49713   -4.29217   0.126845   0.0211677  -0.357838  
H -3.28955     1.60814   -4.59088   0.412959   0.275698    0.53033   
H -2.31318     3.08088   -4.27676  -0.0633769  0.358131   -0.175256  
H -1.65977     2.74366   -0.170954 -0.0225197 -0.158073   -0.263861  
H -0.00827445  1.79478    1.14056  -0.0662502 -0.641366   -0.385419  
H  0.902234   -1.3309     1.32985   0.318378   0.276246   -0.270624  
H  3.15361     0.125097  -0.206895 -0.0457283  0.587105   -0.172965  
H  3.07065    -3.2854     1.32042   0.445438   0.553976    0.00669875
H  4.99864    -4.017      2.69374  -0.185147  -0.340893    0.0883925 
H  6.21067    -0.0188746  3.27237   0.380161   0.438134    0.376001  
H  4.5354      0.784745   1.72681  -0.288828  -0.403144    0.0943946 
H  0.621142   -1.27641   -1.85653   0.186832   0.00646076  0.170821  
H -0.97863    -0.214165  -3.24259  -0.169098   0.0998277  -0.170897  
36
Energy=-232.806292701 Properties=species:S:1:pos:R:3:forces:R:3
C  3.71173    4.79761  -2.15818    -0.195843    -0.229036  -0.17585  
N  2.3765     4.47003  -1.70262     0.045006     0.4699    -0.399399 
C  1.3092     5.43406  -1.87001     0.321002    -0.061622  -0.318037 
C  2.0738     3.18252  -1.41578    -0.39543     -1.0664     0.771995 
C  2.7839     2.10644  -1.94768     0.454168     0.12774   -0.72967  
C  2.54499    0.809034 -1.59234     0.688379    -0.741131  -0.933881 
C  1.62238    0.482631 -0.6316     -1.40983     -0.0931925  2.23102  
C  1.48738   -0.831211 -0.0352579  -0.641701    -1.29533   -0.44112  
C  0.675975  -1.2158    0.991013    0.0482114    0.576634   1.36513  
C  0.357495  -2.50519   1.62932     0.918241    -0.127716  -1.58325  
C -0.35375   -2.85724   2.80115     0.482862     1.72245   -0.252214 
C -0.707755  -4.15693   3.03254    -0.0783497   -0.299883  -0.1331   
C -0.301227  -5.1538    2.16228     0.384737     0.753583  -0.761836 
N -0.71544   -6.47431   2.44454    -1.14972     -1.09426    0.701009 
O  0.0793471 -7.1944    3.02525    -0.349251     0.0849026 -0.544941 
O -1.89281   -6.75756   2.20934     1.32983      0.157029   0.117321 
C  0.45067   -4.83446   1.02984    -0.413647    -0.377938   0.6525   
C  0.759943  -3.5254    0.773424   -0.102738    -1.02671   -0.503364 
C  0.843886   1.52219  -0.0717035   0.99117      1.36672   -0.916544 
C  1.07507    2.84146  -0.477254   -0.338524    -0.908532   0.269281 
H  3.71957    5.82368  -2.45407     0.0578951    0.795954  -0.114169 
H  4.02437    4.24275  -3.06368    -0.000581703 -0.0372216  0.560205 
H  4.42527    4.69822  -1.32379    -0.129376    -0.332657  -0.412929 
H  1.81714    6.34916  -2.13818    -0.300088     0.475372  -0.0507462
H  0.575078   5.18518  -2.67381     0.50423     -0.0875784  0.476614 
H  0.782547   5.57645  -0.93462    -0.203805     0.0755577  0.118848 
H  3.52804    2.23885  -2.7293     -0.130553     0.255597   0.238218 
H  3.09736    0.039564 -2.15873    -0.285154     0.234109   0.62589  
H  2.00365   -1.59265  -0.639362   -0.0512419    0.199292   0.475353 
H  0.203804  -0.492483  1.61905    -0.18829      1.11019   -0.099715 
H -0.614012  -2.09531   3.55277     0.039506    -0.300446  -0.598933 
H -1.34754   -4.44402   3.84235    -0.0366989    0.123033   0.421776 
H  0.70994   -5.60524   0.348464    0.262286    -0.522132  -0.386474 
H  1.2472    -3.30907  -0.180775   -0.15969     -0.0487537  0.590241 
H  0.112409   1.35522   0.699604    0.028368    -0.131253  -0.12009  
H  0.473294   3.59105   0.00706409  0.00461227   0.253734  -0.139137 
36
Energy=-232.613102209 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78767   -1.20452  -0.212666   0.065025   0.215438   0.185739  
N  5.90018   -1.00078   0.91413    0.183664   0.114801  -0.0410927 
C  6.46662   -0.758951  2.22452    0.474744  -0.172352  -0.580262  
C  4.58986   -0.745526  0.691702  -1.53975   -0.11366    0.0323616 
C  4.12218   -0.199864 -0.503562   0.649609   0.370738  -0.296794  
C  2.79406   -0.024795 -0.771955  -0.401902   0.754942  -0.956499  
C  1.82118   -0.437033  0.102316   0.120117  -0.676435   1.73261   
C  0.392529  -0.411255 -0.0961343 -2.26536    1.66842   -1.13044   
C -0.34494    0.73574  -0.0881716  0.613817  -1.36579    1.72431   
C -1.79208    0.918269 -0.265326  -0.405161  -0.838712  -0.634143  
C -2.86436    1.24332   0.599295   1.75856   -0.305459   0.565838  
C -4.12074    1.44367   0.0998624 -0.292947   0.129004  -0.337592  
C -4.37265    1.24899  -1.24736    1.25046   -0.168971  -0.242064  
N -5.68736    1.48716  -1.70505   -1.6041     0.923612   0.0111084 
O -6.45706    0.541129 -1.7012     0.333953   0.494818  -0.314521  
O -5.99781    2.65668  -1.94504    0.341453  -1.36245    0.0376295 
C -3.33983    0.871956 -2.10812   -0.950445   0.388072   0.404451  
C -2.07163    0.722081 -1.61392   -0.148035   0.220205  -0.661526  
C  2.22467   -0.971397  1.34805    1.58485    0.0540081 -0.795034  
C  3.59037   -1.10627   1.62203   -0.830573   0.0982775 -0.205804  
H  7.57927   -0.493122 -0.12486    0.943514   0.591388  -0.00649631
H  6.32617   -0.989882 -1.19577    0.0719813 -0.650372   0.768061  
H  7.24753   -2.20508  -0.161476  -0.359273   0.140645  -0.194816  
H  7.16614   -1.57007   2.36626    0.448652  -0.172117   0.494873  
H  7.01818    0.207609  2.31672   -0.382095  -0.421922  -0.251776  
H  5.6997    -0.80863   2.98739    0.0129025  0.0982179 -0.038595  
H  4.79852    0.179071 -1.26591    0.0270784 -0.138743   0.266813  
H  2.55273    0.513061 -1.70494   -0.180019  -0.51716    0.507639  
H -0.0798384 -1.36341  -0.381664   0.0887069  0.449321   0.310914  
H  0.081616   1.66121   0.231407   0.760648   0.359427   0.116573  
H -2.70822    1.31909   1.68699    0.0958075  0.0969336 -0.684969  
H -4.92846    1.80769   0.702024  -0.143574  -0.0851132  0.41401   
H -3.54155    0.776521 -3.14532   -0.143201  -0.180528  -0.654128  
H -1.27495    0.541396 -2.34012   -0.203776  -0.112962   0.473552  
H  1.52728   -1.33512   2.08236   -0.201731   0.124708  -0.0961704 
H  3.83444   -1.54795   2.57278    0.2264    -0.0102299  0.0762444 
36
Energy=-232.978270757 Properties=species:S:1:pos:R:3:forces:R:3
C  2.63873   -3.74705    3.9777   -0.183658    0.354853   0.0828453 
N  1.36604   -3.10978    3.7102   -0.139771   -0.287871  -0.0788248 
C  0.239885  -3.39361    4.57467   0.0899665   0.257767  -0.063903  
C  1.3181    -2.05363    2.86532  -0.409704    0.807715  -1.17277   
C  2.43188   -1.26154    2.58744   0.603423   -0.165895   0.76575   
C  2.41572   -0.251895   1.66714   0.966774    0.723647   0.228693  
C  1.30716    0.0101214  0.903441 -1.47024    -1.22518   -0.624637  
C  1.36116    0.935895  -0.204888 -0.392253    1.37355   -1.81343   
C  1.2355     0.723233  -1.54597   1.68209     0.156793   2.37978   
C  1.27034    1.73038   -2.60711  -0.286334    0.910284   0.0940436 
C  2.32188    2.45739   -3.21435   0.333406   -0.997308   1.30837   
C  2.06249    3.32894   -4.23474   0.0185191  -0.214655   0.046432  
C  0.757385   3.57022   -4.62824   0.323811   -0.277867   0.484347  
N  0.606416   4.49354   -5.68529  -1.44236    -0.0336763 -0.941922  
O  1.58747    4.804     -6.33995  -0.513553    0.17623    0.290718  
O -0.551811   4.8405    -5.92998   1.00732     0.128927   0.00912867
C -0.299481   2.90575   -4.00272   0.432272    0.483591  -0.639243  
C -0.0329068  1.99483   -3.0157   -0.576015   -0.198945  -0.574798  
C  0.131453  -0.734988   1.15389   1.16509    -0.727296   0.770585  
C  0.154972  -1.73878    2.12869   0.007798    0.639483  -0.499004  
H  2.45391   -4.67154    4.47929  -0.274349   -0.774778   0.293619  
H  3.28975   -3.17852    4.66942  -0.0675959   0.0758566 -0.484746  
H  3.13349   -3.99232    3.02361  -0.00938126  0.413698   0.409626  
H  0.608126  -3.21566    5.57471  -0.264768   -0.0298163  0.712675  
H -0.657577  -2.75098    4.40571   0.972284   -0.433256  -0.095702  
H -0.0404772 -4.43481    4.47515  -0.233128   -0.293408   0.0134484 
H  3.36241   -1.36387    3.14047  -0.269447   -0.307236   0.00747796
H  3.3249     0.371297   1.61219  -0.578767   -0.339507  -0.360054  
H  1.40361    1.96447    0.18432   0.190021   -0.0965572 -0.605     
H  1.24044   -0.265996  -1.94843  -0.225177   -0.642603   0.0842409 
H  3.35956    2.34842   -2.86146  -0.647295   -0.193994  -0.190978  
H  2.8401     3.80415   -4.79779   0.338341    0.214586   0.0962412 
H -1.28846    3.06598   -4.35175  -0.638215    0.234618  -0.163944  
H -0.877575   1.41438   -2.6358    0.438829    0.2421     0.12528   
H -0.774922  -0.605716   0.588531  0.0674633   0.22254   -0.11043   
H -0.760257  -2.29181    2.25156  -0.0153915  -0.176395   0.216093  
36
Energy=-232.735144117 Properties=species:S:1:pos:R:3:forces:R:3
C  2.43779   1.57955     5.31694   0.172357    -0.531786  -0.0857011
N  3.04595   1.99109     4.06855   0.682179    -0.206487   1.43125  
C  4.20276   2.85809     4.14645  -0.376698     0.326183   0.357695 
C  2.76395   1.32928     2.92222  -0.391627    -0.244117  -1.25195  
C  2.27605   0.0228044   2.9085    0.286935    -0.399675   0.663516 
C  1.90196  -0.61955     1.76219  -0.0763678   -1.11763    0.378035 
C  1.92396   0.00879258  0.543385 -0.337199     1.61881   -0.0453283
C  1.35368  -0.620044   -0.624152 -1.14811     -0.786475  -2.56436  
C  0.128357 -0.469649   -1.20336   1.2021       0.81499    1.09371  
C -0.481074 -0.904558   -2.45836   1.04567     -0.767936  -0.769155 
C -0.722401 -0.101804   -3.59869   0.121275     0.677812   1.23899  
C -1.05466  -0.677052   -4.79316  -3.57079e-06  0.0366008  0.067821 
C -1.23919  -2.0464     -4.87797   0.528497    -0.204697   0.545007 
N -1.53022  -2.57465    -6.15607  -0.9073       0.526894  -0.841549 
O -2.12924  -3.63536    -6.21534   0.531336     0.129141  -0.164004 
O -1.293    -1.83634    -7.11543  -0.057383    -1.05199    0.516026 
C -1.06199  -2.85058    -3.75029  -0.267437     0.339153  -0.767759 
C -0.678935 -2.27727    -2.56724   0.293447    -0.605163   0.126811 
C  2.4366    1.32533     0.479114 -0.209289    -0.46164    1.38124  
C  2.85273   1.95341     1.65841  -0.123401    -0.391224  -0.566632 
H  1.70785   2.308       5.59439  -0.745983     0.715477   0.222226 
H  3.13      1.53417     6.17968  -0.0200481   -0.371737  -0.648732 
H  1.89878   0.63318     5.14638   0.400119     0.442505   0.542379 
H  3.84567   3.82374     3.81879   0.360809     0.746196  -0.0380335
H  4.6185    2.9629      5.17753  -0.483419    -0.306301  -0.743334 
H  4.98352   2.51801     3.47761   0.205758    -0.0912034 -0.0984559
H  2.22843  -0.582494    3.81047   0.0860451    0.242347  -0.0900225
H  1.63291  -1.68477     1.86671  -0.116195     0.676676  -0.331596 
H  2.12134  -1.23375    -1.11946  -0.490321     0.0688093 -0.301228 
H -0.645756  0.081944   -0.716467 -0.0343333    0.813214   0.895278 
H -0.667033  0.996511   -3.53672   0.237241    -0.676901   0.0802598
H -1.12597  -0.115518   -5.70262  -0.167345     0.338469  -0.116354 
H -1.15866  -3.90271    -3.84655  -0.161462    -0.666504  -0.0698275
H -0.438888 -2.95424    -1.74335  -0.149724     0.469157  -0.127418 
H  2.47203   1.89574    -0.432607 -0.0473175   -0.196936  -0.159519 
H  3.20362   2.96517     1.54979   0.157193     0.0959729  0.240721 
36
Energy=-233.166744829 Properties=species:S:1:pos:R:3:forces:R:3
C  6.03173   1.1689    -3.03654   -0.389062   0.46817   -0.0923263
N  5.37447   1.77619   -1.89672    1.26487   -0.0329697  0.294445 
C  5.81502   3.1002    -1.51108   -0.1824    -0.158004   0.35459  
C  4.2274    1.266     -1.39124   -0.721089  -0.576729   0.939004 
C  3.36165   0.472205  -2.14324    0.169792   0.214879  -0.83022  
C  2.2503   -0.122273  -1.61588   -0.833293  -0.648931  -0.733141 
C  1.94515  -0.0261817 -0.282302   0.751529   0.960925   1.71729  
C  0.89962  -0.712726   0.442071  -2.17432   -0.439845  -0.0784206
C -0.293595 -0.142341   0.774368   1.75659   -1.35147    0.472316 
C -1.43152  -0.844069   1.34309    0.134244  -0.45165   -0.0924175
C -1.4395   -2.00806    2.14812    1.17966    0.308141  -0.495139 
C -2.61901  -2.52835    2.6021     0.0711249 -0.0301784 -0.0110209
C -3.82272  -1.9685     2.20965    0.283483   0.228442  -0.484863 
N -4.99227  -2.57504    2.71646   -0.981322   0.561567   0.819969 
O -4.95108  -3.76809    2.9662    -0.247502   0.381649  -0.156082 
O -5.93901  -1.82646    2.97152    0.52507   -0.80504   -0.433781 
C -3.83834  -0.853837   1.36879   -0.124298  -0.47548    0.66944  
C -2.65393  -0.303594   0.957163  -0.510875   0.689727   0.207263 
C  2.7636    0.788914   0.533761   0.958099   0.23755   -1.50856  
C  3.87538   1.4227    -0.0325123 -0.675827  -0.354708   0.327678 
H  5.51059   0.261026  -3.24775   -0.279877  -0.650291  -0.206233 
H  7.08303   0.858644  -2.88148   -0.353381   0.736451   0.188463 
H  5.90072   1.82588   -3.91201    0.497325  -0.141403   0.0663167
H  5.28936   3.77558   -2.17053   -0.0505916  0.785445  -0.147707 
H  5.58396   3.38106   -0.455287   0.170643  -0.456689  -0.8665   
H  6.88075   3.18918   -1.68102    0.195995   0.0241945  0.0699179
H  3.49057   0.33631   -3.21427    0.186327   0.162014   0.201633 
H  1.58745  -0.637401  -2.3323     0.297415   0.0540701  0.689411 
H  1.04837  -1.7936     0.586442  -0.218143   0.446007  -0.0977813
H -0.442233  0.911623   0.686972   0.0541692  0.383855  -0.427156 
H -0.500019 -2.52332    2.40324   -0.474974   0.556268  -0.0474494
H -2.65957  -3.3322     3.309      0.163636  -0.37978    0.0424607
H -4.7685   -0.408509   1.11964   -0.616909   0.175272  -0.258743 
H -2.71088   0.633771   0.39786    0.227239  -0.456408   0.0234051
H  2.60546   0.903811   1.59189   -0.234218  -0.0877661 -0.0143026
H  4.47706   2.00357    0.645089   0.180877   0.122717  -0.101753 
36
Energy=-232.968313234 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77698     -1.35087   -0.575216  -0.0709871  0.21211     0.0781079
N  5.99405     -0.815344   0.519455   0.375398   0.311862   -0.177604 
C  6.66583     -0.232422   1.66196   -0.0502828  0.104786   -0.329436 
C  4.67003     -0.599274   0.340956  -1.52205   -0.206645    0.19098  
C  4.10163     -0.411774  -0.918759   0.581566   0.23795    -0.469365 
C  2.75566     -0.285255  -1.11617   -0.44877    0.298659   -1.15793  
C  1.86141     -0.398216  -0.0825688  0.062764  -0.241315    2.07777  
C  0.418254    -0.438264  -0.156069  -1.92636    1.22453    -0.765864 
C -0.387269     0.622307   0.136922   0.765458  -2.48075     0.507797 
C -1.83402      0.66769   -0.0363808 -0.37829   -0.396595   -0.401375 
C -2.84849     -0.218874   0.397044   1.46344   -0.468153    0.133493 
C -4.16105      0.0406875  0.11799    0.0421454  0.0220358   0.0226125
C -4.50337      1.13109   -0.663158   0.52885    0.32828     0.425146 
N -5.88912      1.34313   -0.843013  -0.671436  -0.422152   -1.46054  
O -6.30063      2.47486   -1.0361     0.0760646 -0.422044    0.320666 
O -6.56177      0.314015  -0.944046   0.0759011  1.00932     0.416656 
C -3.51232      1.98638   -1.149     -0.757752  -0.206642    0.430642 
C -2.20254      1.75291   -0.824938  -0.166948   0.815188    0.050348 
C  2.37029     -0.558446   1.22723    1.55741    0.00373093 -0.855597 
C  3.75428     -0.645943   1.41513   -0.720422   0.0841085  -0.0709006
H  7.78496     -1.02231   -0.446992   0.879674   0.136354    0.0811159
H  6.48054     -0.963498  -1.569     -0.0744616 -0.505419    0.553183 
H  6.78938     -2.45216   -0.527897  -0.25503    0.288102   -0.295909 
H  7.68835     -0.106167   1.3366     0.434008   0.225103    0.347119 
H  6.26965      0.760172   1.98563    0.0147566 -0.747711   -0.417009 
H  6.63726     -0.920096   2.49796    0.0463058 -0.0834576   0.399676 
H  4.7101      -0.289848  -1.81156    0.0160441 -0.093134    0.30446  
H  2.43554     -0.0353046 -2.14235   -0.132006  -0.34061     0.65209  
H -0.0107546   -1.33937   -0.619978   0.046439   0.476857    0.161632 
H -0.000115721  1.48672    0.630355   0.450032   0.428896   -0.122631 
H -2.59552     -1.13966    0.946008   0.0165731  0.700178   -0.160725 
H -4.96271     -0.538236   0.52996   -0.092623  -0.387609    0.050543 
H -3.79788      2.84456   -1.70359   -0.209575   0.475413   -0.465029 
H -1.47462      2.51002   -1.12766   -0.0786749 -0.51366     0.0296399
H  1.73844     -0.67338    2.0906    -0.204587   0.0911384  -0.121111 
H  4.07894     -0.798825   2.42992    0.327408   0.041297    0.0373471
36
Energy=-234.210055942 Properties=species:S:1:pos:R:3:forces:R:3
C -0.890412  0.246886   5.28522    0.0729417    0.057262   -0.124866   
N -1.02783   1.20345    4.2132    -0.0211199   -0.0332632   0.000176066
C -1.78131   2.41339    4.44515    0.108791    -0.0451826   0.0237334  
C -0.442255  0.969572   3.00344    0.0281232   -0.0729248   0.118404   
C  0.143355 -0.270641   2.69281    0.0492951   -0.127353   -0.137629   
C  0.740625 -0.498985   1.47288   -0.0511551    0.0627942   0.241575   
C  0.805273  0.495727   0.490933  -0.041144     0.040166    0.0369455  
C  1.41861   0.319661  -0.797596  -0.102523    -0.100531    0.0617637  
C  2.02417  -0.798405  -1.24753    0.0023232    0.0971095   0.015378   
C  2.63523  -0.977474  -2.53704   -0.0251062    0.108245   -0.0346288  
C  2.59156  -0.0114499 -3.55649    0.141107    -0.0671629  -0.0664915  
C  3.21082  -0.228393  -4.76521   -0.021795    -0.0920166   0.11054    
C  3.88004  -1.4329    -4.99167   -0.0486257    0.121215    0.0651404  
N  4.5165   -1.65763   -6.24368    0.0130631   -0.016287   -0.0748271  
O  4.46898  -0.768063  -7.0725     0.0123165    0.072153   -0.0948891  
O  5.07153  -2.72578   -6.42286    0.0339501   -0.0646      0.0162768  
C  3.93496  -2.40795   -3.99919   -0.00525193  -0.0947773  -0.061703   
C  3.31689  -2.17542   -2.79452    0.0880771   -0.0936941  -0.0727534  
C  0.217684  1.72942    0.807615   0.0154043   -0.0638457   0.023804   
C -0.386719  1.96514    2.01882    0.0780576    0.0183553  -0.232041   
H -1.186     0.706026   6.21998   -0.066251     0.073062    0.134747   
H  0.150866 -0.0689817  5.37879    0.00687546   0.00135532  0.021188   
H -1.50826  -0.639612   5.11907   -0.0611272   -0.0415123  -0.00419716 
H -1.12607   3.28139    4.58798    0.0129834   -0.0333222   0.00993242 
H -2.43932   2.61619    3.60005   -0.074627    -0.00764389  0.00398285 
H -2.3932    2.29912    5.33629   -0.014489    -0.0397107   0.00972965 
H  0.114871 -1.08599    3.39981   -0.0141959    0.0767136  -0.00470126 
H  1.17089  -1.47078    1.29182   -0.000971548 -0.0218029  -0.0302081  
H  1.34487   1.18747   -1.43597    0.0614561    0.0367722  -0.0888606  
H  2.09726  -1.65665   -0.596155  -0.00739247  -0.0306688   0.0417032  
H  2.08192   0.922161  -3.39737   -0.0707181    0.0542675   0.0366452  
H  3.18762   0.515992  -5.5454     0.00505407  -0.0124869  -0.0330123  
H  4.45489  -3.33603   -4.20132   -0.0358459    0.112311    0.0300377  
H  3.37002  -2.93214   -2.02892   -0.0395931   -0.0339676   0.0951509  
H  0.250141  2.52105    0.0753871 -0.0124795    0.0764482  -0.0415633  
H -0.806405  2.93752    2.20287   -0.0154076    0.084523    0.00551849 
36
Energy=-233.259728254 Properties=species:S:1:pos:R:3:forces:R:3
C  6.34353   -1.1649     -2.39626    0.315528   -0.120898    0.269354  
N  5.89754   -0.883551   -1.05267    0.125928   -0.0783171  -0.233092  
C  6.88351   -0.655057   -0.0225472 -0.0484032   0.131025   -0.174957  
C  4.56523   -0.811285   -0.768335  -0.283268    0.0273375  -0.147966  
C  3.58783   -1.20086    -1.70133   -0.0885112  -0.0562535   0.383823  
C  2.24368   -1.11817    -1.41232   -0.507342    0.173539    0.410875  
C  1.78708   -0.629999   -0.183074   1.41965     1.3596      0.0524566 
C  0.438978  -0.309906    0.26324   -1.72002    -0.233242   -0.545095  
C -0.300199   0.818108    0.242741   2.18965    -0.782123    0.463155  
C -1.65832    1.00197     0.695769  -1.2989     -0.454626    0.0862723 
C -2.12924    0.934472    2.01792    0.435068   -0.0152181  -0.450901  
C -3.46812    1.07146     2.30106   -0.31957    -0.00792243 -0.251206  
C -4.37784    1.26427     1.25933    0.458979   -0.00903729  0.0661247 
N -5.76251    1.40201     1.55399   -0.557702    0.0124114   0.0966156 
O -6.19653    0.818202    2.52936    0.143906    0.0808232   0.00600883
O -6.44123    2.09146     0.815681   0.174688   -0.108763   -0.0413977 
C -3.93737    1.33128    -0.0598567 -0.324285    0.13478     0.122054  
C -2.59645    1.19865    -0.327588   0.0182342   0.15253     0.0945315 
C  2.76792   -0.244875    0.742758   0.00360936 -0.0717928  -0.276371  
C  4.11127   -0.329989    0.46697    0.0687147  -0.164052   -0.0095105 
H  5.50024   -1.48928    -2.9926     0.316383    0.0346968  -0.147743  
H  7.07825   -1.97286    -2.38311    0.0874085  -0.0216336  -0.014403  
H  6.79617   -0.292123   -2.87436    0.0216119   0.100728    0.0633329 
H  6.87853    0.385768    0.32361    0.0304532  -0.0239486  -0.0634227 
H  6.69224   -1.30188     0.833807  -0.00960985 -0.0676041   0.0803997 
H  7.8747    -0.880436   -0.407702  -0.00916914 -0.0146556  -0.0793845 
H  3.87229   -1.60065    -2.66295   -0.313413    0.0276093   0.0988487 
H  1.5414    -1.43349    -2.16708   -0.168195    0.030234   -0.0253038 
H -0.0142693 -1.24679     0.551091  -0.755569   -0.0623865   0.327362  
H  0.167422   1.74949    -0.0402223  0.201017    0.0830827  -0.351793  
H -1.44144    0.788343    2.83171    0.19446    -0.0447774   0.0264106 
H -3.83064    1.03055     3.31607   -0.0227937  -0.00886004  0.0155874 
H -4.66314    1.47543    -0.850418   0.0730983  -0.00216152  0.0762191 
H -2.26266    1.25882    -1.3506     0.100067   -0.059635   -0.0497809 
H  2.45299    0.138402    1.70078   -0.013472    0.0592641   0.0506513 
H  4.81096   -0.00572092  1.21585    0.0617769   0.00024282  0.0722438 
36
Energy=-233.284191593 Properties=species:S:1:pos:R:3:forces:R:3
C  5.80438    1.15615   -3.44844  -0.028924    0.283956    0.128173   
N  4.4102     1.52447   -3.38702   0.0518496   0.270187    0.0667392  
C  3.91112    2.50118   -4.32645   0.256273   -0.100321   -0.0796838  
C  3.58207    0.953935  -2.46518   0.0112112  -0.151739    0.170443   
C  4.077      0.144215  -1.42742  -0.325457    0.00975545 -0.0804231  
C  3.23582   -0.436243  -0.504062 -0.699789   -0.267139    0.267142   
C  1.84907   -0.259314  -0.562998 -0.321951    1.92434    -0.686008   
C  0.77094   -0.65125    0.337664  0.461589   -1.25759     1.34497    
C  0.0451896  0.0106717  1.26198   1.44637    -0.112101   -0.880781   
C -0.83597   -0.573307   2.2396   -0.851752   -0.412247   -0.010968   
C -0.640501  -1.82089    2.85583   0.0420477   0.257869   -0.253125   
C -1.5565    -2.31961    3.75237  -0.177627    0.197573    0.142904   
C -2.70742   -1.58468    4.04431   0.368928   -0.0263791  -0.172137   
N -3.6551    -2.10646    4.96776  -0.325129   -0.117508    0.305851   
O -4.81313   -1.75118    4.85253   0.0623124   0.0826787  -0.0193902  
O -3.26099   -2.87422    5.82586   0.0714745   0.00288046 -0.169244   
C -2.92657   -0.347361   3.44451  -0.234733   -0.153       0.100006   
C -2.00034    0.141256   2.55531   0.089389    0.0658877   0.181323   
C  1.3632     0.550785  -1.59993   0.371103    0.119771   -0.0958079  
C  2.19431    1.14006   -2.52182  -0.0220581  -0.238249    0.155414   
H  5.94856    0.40079   -4.21042   0.158925   -0.274313   -0.349929   
H  6.12099    0.735152  -2.49172   0.14663     0.282723   -0.356911   
H  6.44303    2.01306   -3.67874  -0.178348    0.0349164   0.0160638  
H  4.20808    3.52256   -4.05854   0.0765954  -0.073066    0.0682783  
H  4.28638    2.2866    -5.32717   0.0728926  -0.0316121  -0.0658624  
H  2.82523    2.45832   -4.35109   0.292261    0.170278   -0.257749   
H  5.13799   -0.0207846 -1.31546  -0.225761   -0.13855     0.145344   
H  3.67402   -1.04528    0.270122 -0.0513355  -0.0374969   0.165118   
H  0.666151  -1.721      0.23418  -0.495677   -0.471704    0.464624   
H  0.165004   1.07947    1.35963   0.00241646  0.177745   -0.161489   
H  0.241494  -2.39844    2.64323   0.145431    0.00725689 -0.126677   
H -1.40341   -3.27216    4.2346   -0.0167048  -0.0177943   0.0203373  
H -3.82967    0.200497   3.68278   0.0922436  -0.0513479  -0.0194288  
H -2.17376    1.10295    2.10071   0.036149    0.0589429  -0.0794299  
H  0.298773   0.708162  -1.67805  -0.0493543   0.0490702  -0.000852438
H  1.75616    1.73874   -3.29974  -0.251495   -0.0636682   0.123163   
36
Energy=-233.145458768 Properties=species:S:1:pos:R:3:forces:R:3
C -2.86387  -3.62309    -2.12842   0.0886085  -0.112387    -0.386092  
N -1.98455  -2.5952     -2.63194  -0.17142    -0.138172     0.156777  
C -2.14281  -2.15187    -3.99721  -0.117679   -0.0730161    0.0815725 
C -1.03325  -2.04258    -1.82524  -0.0332392  -0.0378924    0.148189  
C -0.735135 -2.57799    -0.559534  0.378595    0.192242    -0.0613599 
C  0.220502 -2.01132     0.254563  0.578381    0.357567     0.242797  
C  0.929487 -0.868953   -0.132965 -0.728149    1.95988     -1.24717   
C  1.88577   0.00860019  0.54426   0.630796   -1.1912       1.74657   
C  2.03695   1.33639     0.726877 -0.914995    0.724482    -1.62261   
C  3.02417   2.13752     1.42656   0.648489   -1.53733      0.849303  
C  3.44665   3.46327     1.2309   -0.602547   -0.459251    -0.208025  
C  4.39548   4.03245     2.04779   0.20008    -0.279329     0.150178  
C  4.96142   3.27857     3.078    -0.225323    0.0545531   -0.315023  
N  5.94739   3.86762     3.91705   0.284473    0.194942     0.307009  
O  5.94888   3.55571     5.09317  -0.00222864 -0.150526    -0.0576493 
O  6.73319   4.65301     3.42029  -0.181481    0.00760222  -0.0908157 
C  4.56277   1.96154     3.29076   0.158902    0.0769138    0.25078   
C  3.60979   1.40765     2.47078   0.560718    0.242613     0.484359  
C  0.627618 -0.341729   -1.39727  -0.594902   -0.231583    -0.276971  
C -0.318782 -0.903485   -2.21985   0.160366   -0.0257483   -0.0835487 
H -2.65025  -3.79694    -1.08147  -0.330037   -0.0494871   -0.0889842 
H -2.69085  -4.55688    -2.66775  -0.0689885  -0.132753    -0.0646095 
H -3.91835  -3.35339    -2.23116   0.0464546   0.131369    -0.0791073 
H -1.27534  -2.40828    -4.61763  -0.0185355  -0.0437368    0.121994  
H -3.02839  -2.60606    -4.44192   0.0612575  -0.0357879    0.132839  
H -2.26594  -1.072      -4.01473  -0.148437    0.159889    -0.154629  
H -1.23464  -3.46728    -0.205835  0.248834    0.125015     0.139238  
H  0.406625 -2.46778     1.21337   0.0640265   0.0323572    0.162783  
H  2.54595  -0.68354     1.04542   0.751144    0.231093     0.557723  
H  1.37433   2.01766     0.214025 -0.591379   -0.143147    -0.425556  
H  3.01932   4.05791     0.443197 -0.137471    0.024871    -0.170271  
H  4.71364   5.05326     1.90611   0.0156537   0.00324296  -0.0227502 
H  5.02093   1.3959      4.09241  -0.054137    0.0722212   -0.0422844 
H  3.30143   0.389988    2.64643   0.00282207  0.0461298    0.00702682
H  1.1531    0.540167   -1.72895  -0.0209736   0.00434453  -0.0413425 
H -0.511447 -0.441965   -3.17138   0.0623216   1.37492e-05 -0.100344  
36
Energy=-232.946602426 Properties=species:S:1:pos:R:3:forces:R:3
C  1.37826   2.03976  -5.55094  -0.259227    -0.18225     -0.188704 
N  1.10446   0.8189   -4.83134   0.000554159  0.332291    -0.167273 
C  0.732679 -0.357559 -5.58185   0.0935973    0.136588    -0.0803171
C  1.21606   0.777065 -3.47233   0.0837357    0.125684     0.0404681
C  1.39837   1.94403  -2.70911  -0.0325167   -0.261608     0.289419 
C  1.51875   1.89553  -1.33788   0.233581    -0.243413     0.743616 
C  1.47937   0.682711 -0.6412   -1.09983     -2.34375     -0.305312 
C  1.52084   0.29439   0.77181   0.495366     1.98312      1.11023  
C  0.946773 -0.645883  1.54998  -0.355244    -0.879071    -1.63896  
C  0.987547 -0.92248   2.97205   0.976813     1.34699      0.709923 
C  1.19868  -2.14464   3.63246  -0.191336     0.381344    -0.727772 
C  1.33135  -2.19719   5.00038  -0.0955229    0.418798     0.365328 
C  1.2389   -1.02177   5.74859  -0.0118742   -0.128339    -0.872807 
N  1.3724   -1.08056   7.16345   0.126849     0.000871615  1.19422  
O  0.354326 -1.08588   7.82982   0.155748     0.0450647   -0.304167 
O  2.49407  -1.11719   7.63421  -0.23583     -0.0461717   -0.307564 
C  1.02649   0.201705  5.11872  -0.131965    -0.16789      0.560369 
C  0.901653  0.240138  3.75114   0.128048    -0.0464929    0.285555 
C  1.29576  -0.476602 -1.4092   -0.188443     0.11232     -0.848897 
C  1.16758  -0.438428 -2.77668   0.0532884   -0.104041     0.0409241
H  1.7137    2.79874  -4.85567   0.14788      0.0272894   -0.310828 
H  0.465849  2.40087  -6.03041  -0.0680953    0.0661607   -0.138628 
H  2.14405   1.90504  -6.31947  -0.00270501  -0.158263     0.0340679
H  0.40079  -0.111736 -6.59802   0.134991     0.186129     0.322437 
H  1.58063  -1.03882  -5.65375   0.117862    -0.184167    -0.12231  
H -0.078927 -0.872838 -5.07452  -0.161577    -0.0518996   -0.0194406
H  1.42251   2.91394  -3.18255  -0.0444118   -0.0383793    0.305456 
H  1.65477   2.82376  -0.806669 -0.0293519    0.0860924    0.161355 
H  2.16004   1.04401   1.214     0.213788     0.0532159    1.07221  
H  0.304084 -1.38535   1.09573  -0.126869    -0.176216    -0.651939 
H  1.27417  -3.05861   3.07065   0.0183922   -0.0944363   -0.179106 
H  1.50401  -3.13278   5.50852   0.00444601  -0.0421687   -0.0428949
H  0.952512  1.0982    5.7215    0.0137114   -0.0498881   -0.090262 
H  0.744533  1.19192   3.27051  -0.0048744   -0.00743748  -0.0738607
H  1.26234  -1.43044  -0.906257  0.0148849   -0.00734955  -0.0941953
H  1.04242  -1.36509  -3.30694   0.0261315   -0.0887201   -0.070346 
36
Energy=-233.204224118 Properties=species:S:1:pos:R:3:forces:R:3
C -2.22919   -3.8715   -2.5451    -0.0359659 -0.312117   0.231725  
N -1.56274   -3.81128  -1.26624    0.360829  -0.155805   0.11234   
C -1.5366    -4.98692  -0.42797   -0.0243156 -0.063002  -0.182302  
C -0.949299  -2.66008  -0.866837   0.102463   0.271799  -0.0311878 
C -1.10995   -1.45374  -1.57146   -0.126204  -0.169294   0.19433   
C -0.481753  -0.296027 -1.16875    0.499159   0.356424   0.418408  
C  0.356326  -0.268551 -0.0486076  0.66726   -1.82328   -0.34648   
C  1.22705    0.788473  0.441696   0.031637   1.83549   -0.484272  
C  2.50312    1.12905   0.168065  -1.32626   -0.971472  -0.475183  
C  3.20198    2.3197    0.575144   0.240478   0.635609   0.836213  
C  2.6007     3.58701   0.657478   0.0313795 -0.503143   0.08184   
C  3.3005     4.67419   1.12641    0.543188   0.123118   0.0354035 
C  4.63409    4.52282   1.51189   -0.55248   -0.56827   -0.324389  
N  5.35825    5.64965   1.99039    0.58964    0.939589   0.42062   
O  5.55095    5.73107   3.18905   -0.0559426 -0.203522  -0.261669  
O  5.74387    6.47325   1.18164   -0.253731  -0.315481   0.0800951 
C  5.25431    3.27847   1.43664    0.122688   0.481919   0.116514  
C  4.54151    2.19996   0.971813  -0.177422  -0.0664091 -0.195501  
C  0.510336  -1.47523   0.649786  -0.15249    0.0304001 -0.224014  
C -0.117355  -2.63383   0.260499  -0.0767548  0.301178  -0.0151897 
H -3.1235    -3.26254  -2.50831   -0.407821   0.197356  -0.156521  
H -2.52889   -4.89823  -2.766      0.111815   0.078277   0.0967501 
H -1.59384   -3.51278  -3.35926    0.0877352 -0.0357569  0.105664  
H -0.849164  -4.87045   0.418805  -0.429804  -0.198409  -0.455069  
H -2.53186   -5.1954   -0.03516   -0.172746  -0.0447783  0.0796145 
H -1.21275   -5.84369  -1.01335    0.0734434 -0.216069  -0.0727874 
H -1.75479   -1.40207  -2.43574    0.0587538 -0.031938   0.0531625 
H -0.644773   0.598417 -1.74814    0.0858996  0.14824   -0.0083792 
H  0.614194   1.43684   1.05004    0.257939   0.628154   0.397519  
H  3.10708    0.468028 -0.435671  -0.0229362 -0.262901  -0.0808089 
H  1.57395    3.72      0.366321  -0.13287   -0.104285  -0.0683719 
H  2.83787    5.6457    1.20044   -0.0321778  0.0183025 -0.0333331 
H  6.29107    3.18817   1.73579   -0.113479  -0.0596457 -0.00896798
H  5.02656    1.23873   0.92332   -0.0154584 -0.0970598 -0.0326683 
H  1.15083   -1.49251   1.51775    0.0692562 -0.0146459  0.0399996 
H  0.0536995 -3.52783   0.832376   0.17529    0.171424   0.156897  
36
Energy=-233.509008313 Properties=species:S:1:pos:R:3:forces:R:3
C -2.33011   -4.07686    1.72611   -0.027289   -0.087795   0.302743  
N -1.90425   -2.88993    2.42827   -0.0792628  -0.0912842 -0.450096  
C -2.33624   -2.68969    3.79165    0.0086416  -0.218811  -0.106771  
C -1.0937    -1.98367    1.80955    0.0862794  -0.0387044 -0.109109  
C -0.808767  -2.06396    0.434808   0.0928761   0.321537  -0.039838  
C  0.0168873 -1.15118   -0.183443   0.144118   -0.066626   0.161061  
C  0.621835  -0.109935   0.529083  -0.00731259 -0.607807   0.416974  
C  1.55049    0.834562  -0.0346373  0.206156    0.472762  -1.04795   
C  2.3265     0.661014  -1.12409   -1.27124    -0.590785   0.411307  
C  3.1671     1.61218   -1.80773    0.848341    1.11832    0.160652  
C  2.70654    2.77892   -2.44098    0.00189185 -0.473655   0.421227  
C  3.58755    3.6916    -2.97238    0.582999    0.0432302 -0.060008  
C  4.96084    3.44985   -2.89752   -0.682434   -0.420785   0.312189  
N  5.86872    4.39393   -3.45213    0.774307    0.739945  -0.407576  
O  6.42728    4.10042   -4.49252   -0.159072   -0.111543   0.271527  
O  6.04413    5.44118   -2.85749   -0.244649   -0.290041  -0.0706543 
C  5.44292    2.29958   -2.27846    0.193793    0.321937  -0.44706   
C  4.55167    1.39938   -1.74683   -0.21889    -0.0728388 -0.0821568 
C  0.331608  -0.0356029  1.89941   -0.053397    0.0792304 -0.252251  
C -0.496171  -0.936838   2.52426    0.049492    0.110413  -0.0807148 
H -3.41199   -4.10825    1.70303   -0.415332   -0.0897311 -0.0892518 
H -1.9775    -4.97155    2.24378    0.0723688  -0.084066   0.0476697 
H -1.95655   -4.10049    0.698925  -0.174625   -0.132915   0.516006  
H -3.19112   -3.32578    4.05195    0.234919    0.0659463 -0.301886  
H -1.52054   -2.91374    4.47921    0.0721284  -0.0757975  0.222886  
H -2.62879   -1.65241    3.93331   -0.12759     0.105037   0.0338634 
H -1.25492   -2.83394   -0.176364   0.124279    0.235692  -0.0971833 
H  0.196529  -1.26306   -1.24057    0.0423611   0.0878628 -0.0829287 
H  1.53454    1.78916    0.469875   0.282659    0.195321   0.00683388
H  2.33838   -0.300902  -1.61479   -0.0480569  -0.336488   0.123138  
H  1.65214    2.98083   -2.50532   -0.165846   -0.0832455  0.0618368 
H  3.2367     4.59301   -3.44957   -0.042015    0.0107241 -0.0135751 
H  6.51195    2.13196   -2.23855   -0.109991   -0.019268   0.0500472 
H  4.93297    0.514999  -1.26302   -0.0485798  -0.0750033  0.0705138 
H  0.781901   0.753214   2.48155    0.0414418   0.0490261  0.0601831 
H -0.66674   -0.831107   3.58032    0.0165335   0.0102093  0.0883596 
36
Energy=-233.478175386 Properties=species:S:1:pos:R:3:forces:R:3
C  5.74617   3.19266    1.61856   -0.153149    0.153396  -0.236029  
N  5.57061   2.17281    0.612433   0.477405    0.329788   0.02565   
C  6.67177   1.8851    -0.276505   0.0590893  -0.0418649  0.155322  
C  4.3953    1.48682    0.516631  -0.143896    0.0201057  0.126131  
C  3.25521   1.86772    1.24647    0.113743   -0.0697227 -0.00773974
C  2.07329   1.16677    1.15247   -0.208561   -0.25011   -0.314593  
C  1.95508   0.0353169  0.337801   0.762829    0.879829  -0.57781   
C  0.754694 -0.718617   0.0542167 -1.77888    -0.224715   0.443754  
C -0.437588 -0.270559  -0.389545   1.32968     0.891263  -0.308108  
C -1.69981  -0.935916  -0.62994   -0.340306   -1.53047    0.487371  
C -2.29052  -1.23377   -1.86959    0.406979    0.321691   0.349424  
C -3.43289  -1.99589   -1.94527   -0.17765    -0.0883956  0.281004  
C -4.02633  -2.46858   -0.772931   0.326316    0.215187  -0.0836014 
N -5.21042  -3.25266   -0.852047  -0.389822   -0.280772  -0.0419109 
O -5.39901  -3.89441   -1.86848    0.0358146   0.1049    -0.0189297 
O -5.97339  -3.2397     0.0960027  0.184608    0.0201717  0.0102001 
C -3.46289  -2.18449    0.468272  -0.447371    0.0208505 -0.0276978 
C -2.31841  -1.42697    0.52861   -0.0899631  -0.147746  -0.0429568 
C  3.09599  -0.337397  -0.388109  -0.106695   -0.0287786  0.306441  
C  4.2776    0.359081  -0.306806  -0.0797322  -0.0244854  0.042485  
H  5.7933    2.73332    2.59773    0.0602744  -0.0877106  0.452093  
H  4.8942    3.87588    1.60696    0.148466    0.175374  -0.019058  
H  6.65869   3.7733     1.45924   -0.176466   -0.205153  -0.120348  
H  7.59401   2.39245    0.0320741 -0.37597    -0.102655   0.0757379 
H  6.86253   0.812095  -0.30041    0.207525   -0.0230794  0.0286176 
H  6.42466   2.21181   -1.28338    0.0242323   0.0486872 -0.313569  
H  3.27387   2.74014    1.88207    0.00223059 -0.142759   0.0290853 
H  1.23256   1.50797    1.73477   -0.159562   -0.0420927 -0.0138953 
H  0.872937 -1.75629    0.328628  -0.221053   -0.381774  -0.282859  
H -0.543898  0.771105  -0.653836   0.418208    0.434797  -0.0521804 
H -1.8449   -0.878913  -2.78183    0.163758    0.0963406 -0.0737957 
H -3.88216  -2.23465   -2.89631   -0.0126702  -0.0123965 -0.0110548 
H -3.94533  -2.55743    1.36308    0.0526878   0.0121102 -0.0884723 
H -1.88449  -1.21745    1.49266    0.112672    0.0304851  0.0130759 
H  3.04271  -1.20623   -1.02543   -0.0115265  -0.0464149 -0.0788628 
H  5.11864   0.0124388 -0.879537  -0.0132432  -0.0238779 -0.112921  
36
Energy=-233.581171951 Properties=species:S:1:pos:R:3:forces:R:3
C  5.43992    3.57448    -1.45131     0.0851191    0.144248     0.181836  
N  5.00653    3.12321    -0.150635   -0.188789     0.429605    -0.24979   
C  5.59899    3.7113      1.02778    -0.0324608    0.120284    -0.154875  
C  4.03692    2.16931    -0.0455695  -0.094418    -0.0209053   -0.0759445 
C  3.57496    1.45784    -1.16716     0.10736     -0.103272     0.0815375 
C  2.5899     0.501478   -1.05697    -0.328286     0.11051      0.16367   
C  1.9929     0.202623    0.172708    0.18146      1.02889     -0.191278  
C  0.872554  -0.68429     0.380358   -0.693242    -1.23388     -0.580699  
C -0.291478  -0.749644   -0.297856   -0.138669     1.5907      -0.27367   
C -1.4553    -1.60393    -0.160478    0.678178    -1.27764      0.778821  
C -2.82607   -1.29513    -0.156213    0.622171     0.273647    -0.239237  
C -3.77383   -2.28023    -0.00489237  0.165679    -0.234367     0.101113  
C -3.3703    -3.60639     0.163741    0.0452921    0.337048    -0.0433309 
N -4.35271   -4.62199     0.326655   -0.218452    -0.265375    -0.00318107
O -4.03626   -5.7644      0.0522317   0.0701421   -0.0121637    0.0549127 
O -5.45597   -4.29866     0.72587     0.0558128    0.0971698   -0.0550098 
C -2.01807   -3.93837     0.166839   -0.155069    -0.26396     -0.00280166
C -1.08241   -2.94495     0.00881464 -0.35828     -0.464366     0.140365  
C  2.46003    0.915316    1.28689     0.0532929   -0.262164    -0.12873   
C  3.447      1.86619     1.18886    -0.0326223   -0.185012    -0.0131934 
H  6.25029    2.94376    -1.79402     0.359511    -0.196775    -0.345518  
H  5.81217    4.59949    -1.39147    -0.0936022   -0.0508933    0.0523057 
H  4.63336    3.5408     -2.18857     0.0540115    0.109071     0.222881  
H  6.21283    4.58783     0.786795   -0.232377    -0.277993    -0.131544  
H  4.81913    4.02009     1.72404     0.0468236    0.187758     0.0399448 
H  6.23136    2.97952     1.52398     0.189377    -0.121533     0.192605  
H  4.00369    1.62877    -2.14308    -7.49518e-05 -0.0672174    0.0845827 
H  2.27831   -0.012404   -1.95204    -0.110663    -0.114717    -0.00860783
H  1.10507   -1.42986     1.12609    -0.388246    -0.103924     0.421837  
H -0.514518   0.00650417 -1.0359      0.369386     0.533775    -0.150842  
H -3.15342   -0.279029   -0.286799    0.0551535    0.207851    -0.0150821 
H -4.82686   -2.04695    -0.0118785  -0.0100672    0.000377983  0.0207241 
H -1.73044   -4.97307     0.305364   -0.0461898    0.0830644   -0.0384797 
H -0.0379974 -3.21099     0.00519202  0.0367993    0.0452711    0.00149103
H  2.02145    0.712904    2.25155    -0.050944     0.00617056   0.072175  
H  3.75008    2.38572     2.0798     -0.00311402  -0.0492877    0.091013  
36
Energy=-233.423177862 Properties=species:S:1:pos:R:3:forces:R:3
C  0.496868    0.549204  -5.64768   0.101064   -0.103586     0.0696981
N  1.4238     -0.258143  -4.8913   -0.0762957  -0.0139152    0.0813431
C  2.44911    -0.989387  -5.59806  -0.114237    0.177718    -0.0579052
C  1.33795    -0.316907  -3.53104  -0.117867    0.115113     0.178419 
C  0.250016    0.238314  -2.83413   0.0339092  -0.221612     0.0747991
C  0.172163    0.183567  -1.46007   0.323183    0.0941843    0.219159 
C  1.17769    -0.414203  -0.692313  0.297092    0.542651    -0.945456 
C  1.25178    -0.417484   0.749127 -0.58935     0.24151      1.12751  
C  1.03817     0.602648   1.60523   0.766219   -0.430554    -1.52906  
C  1.10593     0.566414   3.04512  -0.300795   -0.46704      1.13804  
C  2.19137     0.115916   3.81536  -0.375397    0.117378    -0.578101 
C  2.11794     0.0761143  5.18816  -0.42514     0.140568     0.423654 
C  0.942234    0.473314   5.82842   0.240814    0.0182097   -0.906188 
N  0.868368    0.427078   7.24811  -0.119165   -0.0386316    1.24947  
O  0.516014   -0.616796   7.76455   0.102311    0.192141    -0.287015 
O  1.1555      1.43194    7.87173  -0.0506091  -0.201779    -0.358299 
C -0.148963    0.920365   5.08802   0.13664    -0.0726873    0.546301 
C -0.059586    0.960407   3.71772   0.22815     0.12293     -0.0953954
C  2.25872    -0.967023  -1.39468  -0.310259   -0.0850591    0.155981 
C  2.34249    -0.923913  -2.76544  -0.105286    0.0332774    0.176923 
H  1.03293     1.10175   -6.40879   0.170562    0.117485    -0.266894 
H  0.00414811  1.26991   -4.99148   0.19012    -0.0727181   -0.290863 
H -0.2707     -0.0603524 -6.13193  -0.0453815  -0.0762683   -0.0391965
H  3.3168     -0.358677  -5.82717  -0.0168882   0.0364318    0.0137132
H  2.78861    -1.83503   -4.99978  -0.129323    0.0254544   -0.223589 
H  2.04921    -1.37045   -6.53426  -0.0981965  -0.016156    -0.125162 
H -0.567301    0.700842  -3.36659  -0.00811204 -0.113825     0.158433 
H -0.687358    0.625028  -0.981906 -0.0316946  -0.000588757  0.157452 
H  1.40778    -1.41642    1.12838   0.277663   -0.0712553    0.418998 
H  0.890674    1.59785    1.21277  -0.283761    0.0789989   -0.228729 
H  3.10457    -0.191697   3.33775   0.060001   -0.0379246   -0.181858 
H  2.95354    -0.259313   5.78196   0.0419652  -0.018582    -0.0210782
H -1.05148     1.21717    5.60753   0.0611491  -0.00446563  -0.10374  
H -0.906002    1.31441    3.15217  -0.0315179  -0.0188112   -0.100842 
H  3.05412    -1.43462   -0.835593  0.0753436  -0.0205541    0.0412145
H  3.20469    -1.35497   -3.24119   0.123093    0.0319631    0.108272 
36
Energy=-233.03071575 Properties=species:S:1:pos:R:3:forces:R:3
C -3.75364   -3.88547  -3.00662   -0.0252034    0.72726     0.376266   
N -4.19159   -3.38722  -1.70342   -0.629103    -1.44792    -0.788491   
C -5.61037   -3.48618  -1.48139    0.0737791   -0.0579815  -0.531816   
C -3.44796   -2.56016  -0.935726   1.61267      1.32507     1.00813    
C -3.7477    -1.17282  -0.808547   0.537569    -0.995638    0.61997    
C -2.78786   -0.317745 -0.316929  -1.79475      0.695497    0.138399   
C -1.62968   -0.75987   0.271029   0.483298     0.519769   -0.15862    
C -0.657246   0.172401  0.772013   0.294348     0.883823    0.0188966  
C -0.459246   1.47399   0.450321  -0.500855    -0.419741   -0.178623   
C  0.59362    2.35867   0.943222  -0.278169    -0.451629   -0.892834   
C  1.27554    2.1762    2.12303    0.748921     0.725192    0.815136   
C  2.21887    3.10431   2.53256    0.540392    -0.593876    0.342653   
C  2.61814    4.12939   1.70368   -2.78332e-05  1.25763    -0.154652   
N  3.57278    5.12588   2.19407   -0.382981    -1.66544     0.77974    
O  4.18986    4.88375   3.20712    0.0160535   -0.554181    0.399561   
O  3.69115    6.14028   1.59486   -0.018771     1.7275     -1.45372    
C  1.97351    4.36512   0.486669  -1.10577     -0.737313   -0.0650317  
C  0.973887   3.43517   0.135976   0.628948     1.09566     0.181819   
C -1.41872   -2.12917   0.342359   0.590793    -0.358654   -0.0177667  
C -2.27386   -3.02043  -0.264659  -0.430753     0.562996   -1.06365    
H -2.79134   -3.45962  -3.3025    -0.0485035   -0.0982603   0.298249   
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H -5.88297   -2.90103  -0.637765  -0.295434     0.792153    0.489875   
H -4.73288   -0.796832 -0.961818  -0.349637     0.104132   -0.700562   
H -3.07712    0.732753 -0.24892    0.308135    -0.207712   -0.116367   
H -0.0017777 -0.273497  1.46995    0.827431    -0.336814    0.672444   
H -1.13399    1.90319  -0.296052   0.342455     0.0027187   0.165395   
H  1.07494    1.39794   2.80669   -0.450176    -0.746829    0.396969   
H  2.7232     3.01778   3.49587   -0.183995    -0.0791192  -0.261379   
H  2.15428    5.28794  -0.0807913  0.0764684   -0.759793    0.172072   
H  0.408164   3.53747  -0.764365  -0.0269223    0.35681    -0.483343   
H -0.490507  -2.4571    0.808344  -0.314779    -0.18925     0.000142627
H -1.99529   -4.05715  -0.337892  -0.148624    -0.144046    0.0635474  
36
Energy=-231.989586404 Properties=species:S:1:pos:R:3:forces:R:3
C -5.97706  -2.45558     1.64017    0.897897   0.0340006  1.21984   
N -5.56507  -1.06589     1.85855   -2.47029   -0.0552384  0.165823  
C -6.65502  -0.13661     2.01099   -0.261107  -0.10821   -1.20199   
C -4.35119  -0.586925    1.50722    2.57877    0.485929  -0.921115  
C -4.15206   0.168029    0.315109   0.479925  -0.149931   1.55604   
C -2.87644   0.329922   -0.175507  -0.0590267  1.49996   -0.798562  
C -1.75617  -0.00585402  0.541991   1.96299   -3.04096    0.297461  
C -0.336259 -0.338845    0.0631028 -1.14988    4.03102   -1.14266   
C  0.22525   0.772294   -0.472532   0.152577  -0.445454  -0.020031  
C  1.54575   0.89063    -1.08606   -0.677281   0.21027   -0.470127  
C  2.60224   0.0489505  -0.829785   1.25345    0.0536762 -0.160139  
C  3.8343    0.278664   -1.4199     0.216249  -0.795108  -0.0790879 
C  3.99033   1.23796    -2.39593    0.53016    1.0599    -0.185079  
N  5.321     1.48841    -2.95402   -0.338075  -0.97073    1.39185   
O  6.27992   0.988729   -2.40952   -0.0281075 -0.464359   0.485259  
O  5.41274   2.19053    -3.90306   -0.292657   1.32395   -1.753     
C  2.95404   2.12033    -2.71177   -0.883751  -0.169085   0.802016  
C  1.73489   1.89403    -2.0413     0.987594   0.524424  -0.471138  
C -1.93287  -0.555182    1.80357   -0.253518  -0.537714   0.600197  
C -3.1842   -0.874477    2.27931   -0.927676  -0.100567  -0.782127  
H -7.0311   -2.61781     1.88015    0.267127   0.251982  -0.149685  
H -5.38993  -2.89665     2.43186    0.0640814 -1.32769    0.164983  
H -5.74394  -2.97044     0.704614   0.101928   0.625906  -0.236511  
H -6.77425   0.611646    1.21224    0.389907   0.107662   0.245162  
H -7.54526  -0.713835    1.96467   -1.03373   -0.419551  -0.0373443 
H -6.66016   0.303562    2.97776    0.377926   0.782173   0.798409  
H -4.94443   0.717859   -0.137966  -0.51576   -0.318835  -0.451861  
H -2.79109   0.913672   -1.09409    0.184302  -0.42458   -0.0150256 
H  0.229664 -1.23064     0.0667886 -0.369107  -0.832213   0.450915  
H -0.3926    1.67481    -0.489815   0.360431  -0.230877  -0.116708  
H  2.57124  -0.742072   -0.132194  -0.325698  -0.570238   0.696086  
H  4.7046   -0.333465   -1.17976   -0.313265   0.103345  -0.00948896
H  3.133     3.00231    -3.34133   -0.244592  -0.721052   0.15648   
H  0.887238  2.52516    -2.19713   -0.150546   0.474286  -0.319362  
H -1.03001  -0.818829    2.35274   -0.369294   0.0312004  0.11822   
H -3.27705  -1.45151     3.18274   -0.14196    0.0827008  0.172298  
36
Energy=-231.833792663 Properties=species:S:1:pos:R:3:forces:R:3
C  2.59958  -3.98863    0.216245  -1.57104     0.71772   -0.395175 
N  2.89338  -2.58129   -0.0588131  2.9533     -1.32205   -0.0545272
C  4.2279   -2.19847    0.323188  -0.150286   -0.224511   0.747291 
C  1.97248  -1.61242   -0.257769  -2.19156     1.29802   -0.317957 
C  1.64887  -0.658105   0.749852   0.311914   -0.37694   -1.26912  
C  0.486656  0.0708318  0.640056   1.79365     0.478763   0.993113 
C -0.271435  0.092868  -0.503341  -0.813443   -0.360906   1.77796  
C -1.44222   0.956974  -0.217435  -2.13776    -0.424885  -1.61335  
C -2.63256   0.765921   0.401773   1.99227    -0.799032   0.680278 
C -3.87394   1.55412    0.408279   0.424792    0.514793  -1.45522  
C -4.21024   2.63516    1.18837   -0.735365    0.231545   0.243712 
C -5.41878   3.28403    0.995054   0.0787991   0.752754   0.090132 
C -6.22892   2.97943   -0.0764539 -1.01221    -0.663802  -0.186462 
N -7.52662   3.64865   -0.192392   0.405332   -1.33784   -1.08519  
O -8.39259   3.09603   -0.832995   0.0326206  -0.577753  -0.23338  
O -7.67533   4.71084    0.309327   0.188767    1.77992    1.19261  
C -5.94047   1.89904   -0.914176   0.761029   -0.699487   0.625014 
C -4.73323   1.22329   -0.643988  -1.22759     0.356326  -0.245165 
C  0.14967  -0.67783   -1.57724   -1.21094     0.304961  -0.331453 
C  1.21924  -1.53716   -1.46924    0.240252   -0.387083   1.4282   
H  2.29216  -4.49215   -0.704013   0.119214   -0.139859  -0.0662984
H  1.72391  -3.88292    0.8392    -0.602632   -0.823752   0.480988 
H  3.32519  -4.61767    0.738252   0.191992    0.795285  -0.243128 
H  4.34621  -1.80736    1.34551   -0.244475    0.347962  -0.133595 
H  4.81816  -3.08125    0.310138   0.63971    -0.895984  -0.0581977
H  4.66695  -1.56079   -0.404149   0.223802    1.01697   -0.458678 
H  2.33998  -0.399961   1.51872    0.184857   -0.459038   0.622591 
H  0.293245  0.781146   1.44621   -0.222969   -0.297842  -0.166069 
H -1.35196   1.77245   -0.882589  -0.346242    1.37828   -0.526446 
H -2.70799  -0.102109   1.06314    0.00426824 -0.0704356 -0.220452 
H -3.63592   2.97501    2.00566    0.752655    0.0408553  0.641811 
H -5.73832   4.09984    1.64478    0.216668   -0.217107  -0.130912 
H -6.67706   1.53464   -1.64282    0.623326    0.396257   0.242693 
H -4.43124   0.371659  -1.21376   -0.149075   -0.291921  -0.483041 
H -0.470144 -0.649059  -2.47238    0.312188   -0.071863  -0.0113739
H  1.41544  -2.2419    -2.25829    0.164172    0.0316738 -0.0812082
36
Energy=-230.688448412 Properties=species:S:1:pos:R:3:forces:R:3
C -6.4975   -0.580913  1.16761    0.395174  -0.494357  -0.0798112
N -5.87252  -1.25386   0.0294991 -2.31545    0.703351   0.801776 
C -6.57743  -2.43205  -0.403957  -0.0918237  0.033122  -0.183242 
C -4.58552  -1.04331  -0.324963   2.27671    0.460109  -0.428174 
C -3.56089  -1.99598  -0.0542247 -0.630468   0.784353  -0.947473 
C -2.24303  -1.60312  -0.10942   -1.12343   -2.19781   -0.623729 
C -1.84836  -0.397312 -0.631715   2.77989   -0.541939   3.07366  
C -0.351924 -0.373795 -0.0464868 -0.954373   3.36222   -2.83548  
C  0.256724  0.762545  0.37197   -1.14852    2.44134    0.831995 
C  1.61621   1.37302   0.365233  -0.0149288 -3.48694   -0.037082 
C  2.15244   2.59278   0.704228   0.115844   0.351726  -0.232224 
C  3.49802   2.84478   0.492325   0.348204   0.25209    0.546937 
C  4.35896   1.84278   0.10242    0.292046  -0.36919   -0.995734 
N  5.75963   2.17784  -0.164067  -0.581306  -0.361413  -1.2251   
O  6.10869   2.30601  -1.3162    -0.560311  -0.0789722 -0.371208 
O  6.50609   2.27681   0.74976    0.819491   0.216231   1.89238  
C  3.88107   0.577398 -0.247795  -1.04086    0.100206  -0.201967 
C  2.49533   0.380977 -0.079844   2.21573    0.150046  -0.508071 
C -2.8325    0.463172 -1.09604    1.13227    1.06457    0.328552 
C -4.16944   0.182718 -0.928639  -0.0946603 -0.954635   0.972891 
H -5.77076  -0.27112   1.92311    0.105903   0.0936815 -0.236725 
H -7.07624  -1.39196   1.58392   -0.445967   0.170866   0.694215 
H -7.1692    0.255693  0.958821   0.1761     0.0284599 -0.391691 
H -7.54858  -2.65231   0.0655808  0.686253   0.274283   0.318751 
H -6.80559  -2.31106  -1.43409   -0.349437   0.165131  -1.34349  
H -5.91409  -3.26071  -0.36253    0.353146  -1.15642    0.349195 
H -3.77769  -3.0325    0.0643923 -0.315071  -0.345516   0.672967 
H -1.50653  -2.37765   0.113114  -0.184753   0.325169   0.187548 
H  0.242329 -1.11803  -0.503178   0.241804  -0.942465  -0.16559  
H -0.385832  1.52879   0.815312  -0.618044  -0.0972195 -0.375752 
H  1.58476   3.41097   1.05294   -0.803001   0.555998   0.290812 
H  3.93231   3.82585   0.688986  -0.333825  -0.223828   0.04173  
H  4.53147  -0.15724  -0.74131   -0.378698   0.301661   0.57553  
H  2.02791  -0.544256 -0.337885   0.430129  -0.403244  -0.163442 
H -2.49661   1.41662  -1.50146   -0.282241  -0.108815  -0.0512926
H -4.90167   0.941292 -1.14351   -0.101528  -0.0718431 -0.181659 
36
Energy=-230.973038118 Properties=species:S:1:pos:R:3:forces:R:3
C -2.56273   -2.43186  -4.89888   0.30334   -0.100228   1.76981  
N -3.04347   -1.16381  -4.34699  -1.16597   -0.328233  -2.82271  
C -3.56263   -0.295959 -5.37139   0.304914  -0.0877706 -0.262582 
C -2.68862   -0.64276  -3.1516    1.03713    0.456838   2.13868  
C -1.74813    0.422003 -3.03982  -1.46265   -0.369938   0.480012 
C -1.16198    0.679003 -1.82142   0.0869299  1.54907   -0.570406 
C -1.59965    0.110912 -0.651689  3.85734   -3.00262    0.974181 
C -0.436774  -0.233468  0.485823 -4.40433    3.37929    0.615643 
C -0.943124   0.339376  1.60488  -0.158539  -1.00748   -0.28123  
C -0.30977    0.620128  2.89761   0.981086   0.472463  -0.326969 
C  0.106435  -0.289205  3.8411    0.174678   0.143174   0.841786 
C  0.733574   0.145071  4.99742   0.516761  -0.373748   0.340823 
C  1.10597    1.46167   5.1559   -0.52665    0.971176   0.445638 
N  1.69727    1.89047   6.42541   1.25043    0.20643   -1.28861  
O  2.78533    2.42015   6.39006   0.206607   0.237492  -0.571073 
O  1.11193    1.68838   7.43467  -1.42789   -0.635704   1.31925  
C  0.723563   2.43554   4.22985  -0.686754  -0.557896  -0.56805  
C  0.0296165  1.96167   3.09808   0.293392   0.516103   0.971158 
C -2.66216   -0.778534 -0.718916 -0.0377165 -0.507343   0.51605  
C -3.18582   -1.18234  -1.9259    0.640484   0.338392  -0.91855  
H -3.20426   -3.25101  -4.56372  -0.116608  -0.105849  -0.17541  
H -1.62291   -2.51692  -4.37397   0.70218   -0.803029  -0.0909643
H -2.3756    -2.54452  -5.96985  -0.368837   0.762134   0.248249 
H -2.93055   -0.155103 -6.26174   0.357749   0.173867   0.395912 
H -4.4526    -0.735991 -5.74849  -1.09836   -0.62898   -0.469221 
H -3.86902    0.627961 -4.94604   0.0854704  0.980936   0.282069 
H -1.57988    1.10623  -3.83917   0.404377  -0.149856  -0.666489 
H -0.446783   1.50361  -1.80262   0.155436  -0.461237   0.129492 
H  0.588946  -0.485213  0.47552   0.344191  -0.346141  -0.957151 
H -2.00104    0.616342  1.5788    0.335283   0.186657   0.0990065
H -0.0908916 -1.3245    3.79076  -0.332148  -0.846278  -0.373662 
H  1.01128   -0.549893  5.79095  -0.14372    0.058032  -0.322189 
H  0.847474   3.50475   4.44828   0.164442  -0.670588  -0.371162 
H -0.324112   2.6277    2.34151   0.0113833  0.563071  -0.14863  
H -2.98929   -1.22118   0.22093  -0.102079  -0.0673979 -0.300729 
H -3.88954   -1.99583  -1.95343  -0.181359   0.0552011 -0.0819711
36
Energy=-230.870066254 Properties=species:S:1:pos:R:3:forces:R:3
C -4.72977   3.87546    1.82643   0.0747007  -0.479854  -1.83117  
N -5.08576   2.46478    1.64822  -1.66148     2.02314    1.71698  
C -6.18666   2.08331    2.49354  -0.00381017  0.0631478  0.435196 
C -4.24549   1.52346    1.16424   1.98101    -1.3447    -0.73582  
C -3.55661   0.61369    2.01776  -0.814602    0.0569979 -1.12011  
C -2.46997  -0.0765553  1.53103  -1.81863    -0.759504   1.63997  
C -2.14572  -0.107847   0.198203  4.29814     0.0682356  1.86686  
C -0.584022 -0.575532   0.341723 -2.22541    -0.0414452 -4.4553   
C  0.275614 -0.297922  -0.668616  0.36991     2.01764   -1.48238  
C  1.47183  -0.912744  -1.3038   -0.882191   -1.18772    2.95878  
C  2.50387  -0.454993  -2.08843   0.269005   -0.128209  -0.613531 
C  3.4818   -1.32994   -2.53237   0.522281    0.448531   0.0499145
C  3.54356  -2.62572   -2.06934  -0.228058   -1.19107   -0.453261 
N  4.55569  -3.52654   -2.6256   -1.29824    -0.531072   1.2461   
O  4.40432  -4.7164    -2.46125  -0.487895   -0.34914    0.232801 
O  5.49453  -3.06768   -3.18248   1.46559     1.29989   -1.04376  
C  2.53227  -3.1515    -1.26122  -1.03593     0.662342  -0.0161271
C  1.52002  -2.24574   -0.884407  1.35564    -1.71181   -0.556724 
C -2.9406    0.61295   -0.681108  1.25511    -0.0177391 -0.85421  
C -3.9466    1.43668   -0.229965  0.197164    0.22712    1.33266  
H -5.62054   4.50561    1.89223   0.0247757  -0.327015   0.0784447
H -4.28769   4.03486    0.854212  0.538475    1.00712   -0.306798 
H -4.0153    4.19194    2.59067  -0.0848901  -0.651162   0.292427 
H -6.35862   2.69253    3.39431   0.656421   -0.266378  -0.0896144
H -7.08172   2.18764    1.93153  -1.16238     0.211659  -0.768748 
H -6.11867   1.04693    2.7165    0.0921772  -0.901078   0.623104 
H -3.93291   0.35563    2.98069   0.0350328   0.507128   0.690611 
H -1.9827   -0.753625   2.23529   0.0473963   0.407865  -0.165618 
H -0.447739 -1.47472    0.878813 -0.101508   -0.350577   0.871831 
H  0.094946  0.625165  -1.22704  -0.583327    0.0335163  0.0727283
H  2.57139   0.530497  -2.45932  -0.23054     0.980372  -0.159611 
H  4.27175  -1.00552   -3.21099  -0.269269    0.05117    0.224253 
H  2.4761   -4.22834   -1.05256   0.201463    0.726532   0.133623 
H  0.69138  -2.55344   -0.284568 -0.00701755 -0.57994    0.138627 
H -2.66152   0.577884  -1.73332  -0.279042    0.112933   0.0925177
H -4.43042   2.10863   -0.917106 -0.210058   -0.0869409 -0.0446539
36
Energy=-232.800414088 Properties=species:S:1:pos:R:3:forces:R:3
C -5.98524      0.880198  -2.82591    1.81816    -0.333275   -0.595136 
N -5.34482     -0.403139  -2.52566   -2.11143    -0.477356   -1.21091  
C -6.28424     -1.49345   -2.44682    0.00179293 -0.055126    1.29984  
C -4.11591     -0.54863   -1.98255    2.34187     0.381663    0.987874 
C -3.92969     -0.842792  -0.600692   0.557819   -0.12631    -1.20521  
C -2.69517     -0.637803  -0.0279019 -0.95524    -1.26583     1.04757  
C -1.56785     -0.377389  -0.765374   0.624882    0.364817    0.161206 
C -0.280743    -0.143359  -0.167351   0.240161    0.144513    1.11003  
C  0.000239587  0.0926408  1.13733   -0.48164     0.525504   -0.267747 
C  1.28887      0.463203   1.72611   -0.957689   -0.383194    0.206232 
C  2.40018      0.847653   1.01374    1.30909    -0.0841638   0.154068 
C  3.61342      1.02472    1.65846    0.265198    0.588769   -0.446964 
C  3.70338      0.98859    3.03245    0.486673   -0.697678    0.853826 
N  5.01499      1.12606    3.66938   -0.268351   -0.742203   -1.43036  
O  5.98561      0.684254   3.09634   -0.044667   -0.173374   -0.716122 
O  5.0745       1.63979    4.73457   -0.399198    0.971347    1.97225  
C  2.60942      0.614387   3.81696   -0.848164   -0.281028   -0.736227 
C  1.40889      0.379156   3.11666    0.910619    0.067763    0.788017 
C -1.69801     -0.294079  -2.14403    0.257191    0.356962   -0.507045 
C -2.93095     -0.34339   -2.75355   -0.89385     0.548347    0.790492 
H -6.41015      0.870565  -3.83302   -0.138011   -0.155952    0.0785273
H -5.09825      1.49556   -2.85124    0.00870852  0.942537   -0.143122 
H -6.70623      1.33541   -2.14208    0.0381214  -0.694737    0.35882  
H -5.93302     -2.43516   -1.99745    0.427112    0.423401   -0.560763 
H -7.04343     -1.15462   -1.78599   -1.31756     0.138591    0.934177 
H -6.77513     -1.6502    -3.37573   -0.0600018  -0.386347   -1.08206  
H -4.68027     -1.33629   -0.0275245 -0.66576     0.343994    0.268369 
H -2.6186      -0.877022   1.03453    0.0989912   0.27895    -0.239251 
H  0.520889    -0.157262  -0.854938   0.799362    0.0316438  -0.633545 
H -0.850735     0.130206   1.82362    0.378919   -0.131804   -0.0618854
H  2.42336      0.946135  -0.0365314 -0.297442   -0.00281848 -0.897322 
H  4.52339      1.2625     1.106     -0.333362   -0.0542559   0.0427981
H  2.72773      0.395954   4.8868    -0.213265    0.420604   -0.61751  
H  0.520281     0.068699   3.62175   -0.169004   -0.142952    0.560165 
H -0.791234    -0.0814329 -2.70865   -0.297714   -0.197504   -0.129678 
H -3.01545     -0.106794  -3.7998    -0.112313   -0.143493   -0.13341  
36
Energy=-231.391420682 Properties=species:S:1:pos:R:3:forces:R:3
C -2.88688    3.33368    4.05546   -0.111926   -0.485925    0.538169 
N -2.96735    1.87598    4.15215   -0.848504    2.11065     1.01966  
C -2.9154     1.36641    5.49762   -0.0291215   0.0282766   0.0778135
C -2.69197    1.07612    3.09823    0.662259   -1.3692     -2.12942  
C -1.46572    0.357656   2.99407   -1.36817     0.103856   -0.147598 
C -1.08375   -0.151201   1.7737     0.512924   -0.592193    1.99522  
C -1.92693   -0.200713   0.692436   2.0571      0.607724    0.133408 
C -1.15426   -0.783498  -0.428441  -1.03996     0.461778   -2.60761  
C -0.248196  -0.296478  -1.31087   -1.33176     1.91101     0.98786  
C  0.114056  -0.624611  -2.71101    0.772969   -1.8803      1.01111  
C -0.439361  -0.239558  -3.90923   -0.213051   -0.323303   -0.314857 
C -0.0687691 -0.874652  -5.08324    0.348509    0.482259   -0.645931 
C  0.971346  -1.77729   -5.10867    0.15227    -1.10977     0.327041 
N  1.2837    -2.48177   -6.35413    0.946597    1.40553    -0.187484 
O  2.11843   -1.99754   -7.08518    0.254193    0.491794    0.26101  
O  0.702588  -3.48051   -6.61277   -1.20852    -1.57485     0.162894 
C  1.58401   -2.20472   -3.92792   -0.581498    0.420987    0.613315 
C  1.13313   -1.58132   -2.74676    0.472429   -0.744599   -1.1504   
C -3.20739    0.311516   0.842837   0.123322   -0.120503   -1.32131  
C -3.58971    0.963965   1.99272    1.1969      0.53247     0.750296 
H -1.89393    3.69876    3.78039    0.0942178  -0.140868   -0.24408  
H -3.05461    3.59111    5.09066   -0.116571    0.864722    0.0610479
H -3.63402    3.84526    3.44329   -0.00543932 -0.456953   -0.158429 
H -2.82973    2.09633    6.31737    0.429438   -0.0768091  -0.64671  
H -3.83051    0.862778   5.68943   -1.24947    -0.644291    0.263685 
H -2.16818    0.613235   5.5507     0.995753   -0.512126    0.448523 
H -0.897798   0.0921369  3.8557     0.48409     0.48683     0.415601 
H -0.132388  -0.686488   1.75873   -0.149602    0.308195   -0.219467 
H -1.65607   -1.68002   -0.673427  -0.305351   -1.26403    -0.837763 
H  0.236041   0.647989  -1.04618   -0.200929    0.0969593   0.188212 
H -1.21101    0.474201  -4.00097   -0.72513     0.623081    0.284774 
H -0.542885  -0.634357  -6.03575    0.0255752   0.103547    0.384543 
H  2.27271   -3.06026   -3.92454   -0.198785    0.731573    0.0585389
H  1.52318   -1.85154   -1.7897     0.386828   -0.40179     0.20064  
H -3.85751    0.266445  -0.0298476 -0.114376    0.00451241  0.299843 
H -4.52479    1.49585    2.01507   -0.117211   -0.0782367   0.127854 
36
Energy=-232.173316344 Properties=species:S:1:pos:R:3:forces:R:3
C  2.17362  -3.02831   3.22736    0.535347    0.608637   0.671863 
N  1.49707  -1.79194   3.62485    1.55348    -1.42913    0.334071 
C  1.21619  -1.71056   5.03468    0.0644852  -0.0473506  0.0377662
C  0.816866 -1.03851   2.73265   -1.46055     1.2053    -1.76639  
C -0.605371 -1.06635   2.64779    1.1874      0.931184  -0.253359 
C -1.22376  -0.569576  1.52309   -1.44678     0.440282   0.871136 
C -0.558362  0.159232  0.569869   1.20865    -0.0281237 -2.04518  
C -0.987899  0.577543 -0.778144  -3.24602     0.191372   0.820456 
C -2.30879   0.819055 -0.961857  -0.679892    0.612716   1.21886  
C -3.12467   1.36779  -2.06555    1.97535    -0.930864  -1.0554   
C -3.8641    2.5214   -2.17826   -0.661343    0.0475939 -0.238742 
C -4.498     2.82818  -3.37117    0.0830696   0.7485    -0.185378 
C -4.27102   2.08849  -4.51072   -0.448094   -0.888366  -0.702918 
N -5.00806   2.4025   -5.7367     0.570743    1.38918    1.01089  
O -5.20718   3.56621  -6.00465    0.16897     0.508485   0.418513 
O -5.39868   1.51059  -6.41048   -0.357573   -1.92779   -0.902954 
C -3.52128   0.910231 -4.46799    0.00712329 -0.363158   1.13244  
C -2.94647   0.59821  -3.21927   -0.693968    0.111073  -1.58326  
C  0.800619  0.374198  0.74743    0.826158   -0.264471   0.025401 
C  1.49451  -0.224182  1.77434   -0.449257   -1.05004    0.463027 
H  1.62507  -3.93686   3.48915   -0.345925    0.0764196 -0.127275 
H  3.02324  -2.95705   3.89001    0.846361   -0.749084  -0.0123202
H  2.53835  -3.11864   2.20096   -0.43901     0.504744   0.130427 
H  1.72662  -2.41906   5.7052    -0.311105   -0.160382  -0.801236 
H  1.53482  -0.754989  5.37117    0.465034    1.2194     0.369913 
H  0.162813 -1.71555   5.17175   -1.10159    -0.468264   0.569952 
H -1.21034  -1.34232   3.48043   -0.154525   -0.721338   0.189978 
H -2.31408  -0.62438   1.51684    0.240707   -0.187908  -0.281806 
H -0.334124  0.73886  -1.59186    0.840084    0.156406  -0.218414 
H -2.96751   0.616621 -0.112347   0.261454    0.162711   0.10332  
H -4.06041   3.17769  -1.37573    0.0238561   0.372306   0.926068 
H -5.14526   3.70114  -3.46492    0.254771   -0.189081   0.159383 
H -3.50097   0.220317 -5.32232    0.251881    0.552722   0.451116 
H -2.37201  -0.291    -3.07636    0.204434   -0.419454  -0.346478 
H  1.30921   0.950698 -0.0240878  0.119315   -0.075258   0.403415 
H  2.56939  -0.17679   1.78675    0.106957    0.0610245  0.213097 
36
Energy=-231.907144202 Properties=species:S:1:pos:R:3:forces:R:3
C  0.475646  -5.03892  -1.57679    0.518499   1.8198     0.444961  
N -0.15001   -4.68725  -0.300457  -0.0970688 -2.91563   -0.0121576 
C -0.876763  -5.77981   0.293976  -0.805402   0.0827833 -0.602022  
C -0.401218  -3.43159   0.131471  -0.14459    2.49741    0.258338  
C -1.70643   -2.86173   0.082201   1.17288   -0.0760632  0.612873  
C -1.85167   -1.49793   0.196599  -1.53491   -1.21687    0.323793  
C -0.826632  -0.671214  0.581821  -0.809159   0.289416  -0.868151  
C -1.16609    0.729452  0.67365    0.352012   1.73551   -0.27761   
C -1.87003    1.56748  -0.125732  -1.33931   -0.916746  -2.32009   
C -2.15509    3.02505  -0.243705   1.42302   -1.09299    2.95085   
C -2.86949    3.82372  -1.10512    0.123552   0.310091  -0.390678  
C -2.86896    5.19927  -0.941269  -0.747742   0.198777  -0.00409381
C -2.30354    5.78541   0.169575   1.03326    0.595439   0.268863  
N -2.27553    7.24712   0.258404   1.27042   -0.871078   0.633344  
O -1.22938    7.7786    0.556342   0.555601  -0.379207   0.122459  
O -3.2756     7.85314   0.0721866 -2.00327    0.615299  -0.646945  
C -1.57152    5.03021   1.08939    0.326911  -1.01519   -0.461397  
C -1.54147    3.64117   0.851264   0.224859   2.26452    0.534479  
C  0.40998   -1.24535   0.838183   0.478273   0.728325   0.0314811 
C  0.646827  -2.57929   0.5961    -0.815869  -0.405953  -1.05802   
H  1.5539    -5.15874  -1.44291    0.0884462 -0.228404  -0.0434905 
H  0.313699  -4.11835  -2.11751    0.318368   0.213241  -0.96588   
H  0.0997318 -5.86889  -2.18055   -0.357719   0.105051   0.725854  
H -1.93902   -5.59759   0.518711   0.385918   0.337537   0.279373  
H -0.89159   -6.55221  -0.434751  -0.147299  -0.954668  -0.676369  
H -0.355582  -6.19114   1.12319    0.302588  -0.102638   1.18129   
H -2.58245   -3.46835   0.0876358 -0.276665  -0.386483  -0.620548  
H -2.87578   -1.12316   0.145843   0.362018   0.130405  -0.160878  
H -0.645896   1.14361   1.49429    0.613026   0.709438   0.928073  
H -2.37581    1.11699  -0.98469    0.165222  -0.594229   0.0151717 
H -3.37349    3.46668  -1.96058   -0.334933  -0.6462    -0.724417  
H -3.37121    5.85824  -1.65071    0.0553841 -0.351449   0.131454  
H -0.960367   5.5156    1.86216   -0.605168  -0.334898  -0.289021  
H -0.992754   2.97854   1.48448    0.233524   0.325082   0.462927  
H  1.21005   -0.569608  1.13738   -0.0116659 -0.322126   0.0978507 
H  1.65359   -2.95626   0.641836   0.0269947 -0.147303   0.118341  
36
Energy=-233.949843636 Properties=species:S:1:pos:R:3:forces:R:3
C  4.78456  -0.0544576 -4.43449   0.0175436 -0.368889  -0.241826  
N  3.57499   0.707459  -4.25032   0.311966   0.128452  -0.448305  
C  3.21021   1.66363   -5.28606   0.445808  -0.143806   0.185578  
C  2.85776   0.609035  -3.09106  -0.692675   0.205282   0.559732  
C  2.62017  -0.633862  -2.45386  -0.0254242  0.61093   -0.263757  
C  1.87023  -0.706587  -1.30318   0.356201   0.0259148  0.215227  
C  1.36737   0.451087  -0.689115 -0.024704  -0.169546   0.201323  
C  0.698411  0.447801   0.589801 -0.213009   0.435003  -0.219083  
C  0.453569 -0.628822   1.35435  -0.0978716 -0.236809  -0.0140562 
C -0.238272 -0.656269   2.61458   0.115259  -0.0658957  0.145411  
C -0.778298  0.465688   3.26858  -0.215478   0.40916   -0.0857884 
C -1.4455    0.34199    4.46647   0.143018  -0.265828   0.0749164 
C -1.58688  -0.923554   5.04462   0.133375   0.483195   0.146728  
N -2.26315  -1.03386    6.3091   -0.092845   0.451432  -0.849208  
O -2.79927  -0.0322164  6.74951   0.13219   -0.1962     0.125633  
O -2.29161  -2.12683    6.81721  -0.0709736 -0.514491   0.563901  
C -1.01697  -2.03791    4.44259   0.0619867 -0.306025  -0.00613787
C -0.341753 -1.90887    3.24574  -0.403281   0.348411   0.567271  
C  1.57656   1.67327   -1.33746  -0.43773    0.380255   0.491952  
C  2.27003   1.76181   -2.50593   0.742098  -0.138706  -0.612102  
H  5.66013   0.599042  -4.48073  -0.0431883  0.170353  -0.215673  
H  4.77335  -0.699821  -5.33413  -0.147112   0.403498   0.153693  
H  4.95433  -0.711843  -3.58904  -0.131568  -0.0390712  0.190011  
H  2.28514   2.14252   -4.975     0.09784    0.121385  -0.182998  
H  3.99844   2.43091   -5.50006  -0.495606  -0.564578   0.329542  
H  3.01461   1.10872   -6.21375   0.108993   0.115224   0.056029  
H  2.99705  -1.52611   -2.92264   0.0551273 -0.139894   0.062274  
H  1.73979  -1.66632   -0.813843 -0.0540991  0.139247  -0.22095   
H  0.35126   1.43252    0.925277  0.192949  -0.391252  -0.0924278 
H  0.754289 -1.61811    1.01597   0.0627702  0.246344  -0.0018825 
H -0.715679  1.47031    2.8445    0.142293  -0.469884  -0.00677008
H -1.83045   1.19262    5.01353  -0.0288489 -0.0260799 -0.202179  
H -1.1065   -3.00074    4.93401   0.0018475  0.130016  -0.0718963 
H  0.119778 -2.77839    2.82086   0.0553231 -0.132653  -0.216071  
H  1.1742    2.57933   -0.870762  0.203055  -0.314002  -0.223841  
H  2.48918   2.73939   -2.93825  -0.205229  -0.320492   0.105731  
36
Energy=-232.678040953 Properties=species:S:1:pos:R:3:forces:R:3
C  6.02135    0.809623  2.83087   0.355366    0.173777  -0.0287467
N  4.75597    1.47751   3.00679   0.560327    0.346539   0.0748616
C  4.51665    2.2164    4.23897  -0.402476   -0.60718   -0.0390889
C  3.77331    1.33644   2.06739  -1.08712     0.132078  -0.597818 
C  4.04371    1.39455   0.677868 -0.358311    0.370559   0.822168 
C  3.03063    1.27813  -0.245102 -0.377195   -0.387024  -0.290346 
C  1.70698    1.03758   0.155197 -0.157356   -3.16547    0.446011 
C  0.739132   0.25262  -0.742663  0.0774898   2.79844   -0.606198 
C  0.0526757 -0.897049 -0.845794  1.80574     0.362576   0.824398 
C -0.942769  -1.24941  -1.82585  -0.779796    0.314662  -0.324418 
C -1.0187    -0.766239 -3.14452   0.402694    0.188769  -0.0605878
C -2.05441   -1.12396  -3.97803  -0.337734   -0.273161   0.145061 
C -3.05091   -1.98265  -3.50316   0.253691    0.488279  -0.23405  
N -4.13729   -2.32383  -4.38169   0.711321   -0.272046  -0.0941175
O -3.91336   -2.34413  -5.57924  -0.137077    0.188759   0.311029 
O -5.18301   -2.6162   -3.85771  -0.623144   -0.125842   0.0625141
C -3.02376   -2.4304   -2.1887   -0.239665   -0.130978   0.0736841
C -1.98812   -2.06314  -1.35347  -0.0599769   0.025432  -0.709776 
C  1.43808    1.01235   1.52811  -0.783093   -0.13807   -0.268386 
C  2.41744    1.17927   2.45927   1.05268     0.226638   0.53639  
H  6.25289    0.661859  1.77239  -0.230571   -0.149223   0.195743 
H  6.10255   -0.163445  3.35289  -0.346481    0.218507  -0.160791 
H  6.81851    1.43284   3.22061   0.238413    0.21506    0.162617 
H  5.45064    2.22562   4.79523  -0.0766549   0.214889   0.0420523
H  4.1257     3.25845   4.10818   0.413425   -0.872439  -0.264367 
H  3.77771    1.64581   4.81793   0.0916577   0.326786   0.309148 
H  5.05514    1.58535   0.363983  0.0351595  -0.0348613 -0.181499 
H  3.27243    1.28426  -1.30295  -0.0449291  -0.0104084  0.0901929
H  0.504756   1.07887  -1.42466  -0.617556   -0.612401  -0.775634 
H  0.301271  -1.74034  -0.204943 -0.0779792   0.268779   0.338263 
H -0.251842  -0.114205 -3.56856  -0.144442   -0.196482   0.4494   
H -2.16223   -0.731372 -4.98067   0.193132   -0.0772559  0.0611153
H -3.83147   -3.06198  -1.83479   0.108447    0.0808223 -0.0427665
H -2.01026   -2.39281  -0.333458  0.153017   -0.0810985  0.205411 
H  0.404258   0.839276  1.84733   0.437254   -0.0529775 -0.0873055
H  2.18745    1.06689   3.51997  -0.00825853  0.245572  -0.384165 
36
Energy=-231.752395692 Properties=species:S:1:pos:R:3:forces:R:3
C  2.26025   -0.585534  -5.63469   -0.0265022  0.24338   -0.402575  
N  3.11309   -0.364478  -4.49373    0.102083   0.717729  -0.277378  
C  4.53973   -0.632943  -4.61256   -0.370194  -0.510505   0.395537  
C  2.56899    0.0250907 -3.30202   -0.0523101  0.355262   1.03496   
C  1.54327    0.999238  -3.22329    0.82144   -0.268888   0.234793  
C  1.03411    1.39326   -2.00786   -0.657541  -0.171567   0.699297  
C  1.46895    0.80169   -0.81157   -1.14003   -3.40352    1.7628    
C  0.641402   0.508308   0.486116   0.346657   3.61415   -0.873957  
C  0.680885  -0.291977   1.56388    2.47948   -1.96201   -0.36557   
C  0.239844  -0.24961    2.9618    -2.0581     1.8094    -0.747655  
C  0.804223  -0.577411   4.20766    0.690709  -0.229755  -0.922947  
C  0.150798  -0.292056   5.38537   -0.773733   0.264992   0.0784058 
C -1.09903    0.333926   5.34134    0.34817   -0.256111  -0.419176  
N -1.78354    0.628822   6.57165   -0.237093  -0.667489   0.238658  
O -2.7088    -0.10417    6.87379    0.189111   0.415602  -0.185245  
O -1.35493    1.53266    7.24466    0.036461   0.243607   0.158798  
C -1.6983     0.619757   4.12143   -0.416013   0.0328605  0.221203  
C -1.04379    0.324841   2.94258   -0.311439   0.0996285  1.42194   
C  2.50386   -0.136754  -0.889811   0.463388  -0.0981224  0.284323  
C  3.05968   -0.501878  -2.07801    0.378518  -0.154425  -1.0559    
H  2.7848    -0.336514  -6.56132   -0.0431306  0.235297   0.0460808 
H  1.30131   -0.0326436 -5.6081     0.698934  -0.143379   0.189787  
H  2.00494   -1.63622   -5.71618   -0.139346  -0.503651   0.0660503 
H  4.7738    -0.679884  -5.67315    0.179251   0.121072   0.047599  
H  5.21137    0.0982316 -4.09286   -0.893619  -0.387977  -0.412614  
H  4.71643   -1.6261    -4.17757    0.416191   0.0291236 -0.119958  
H  1.2098     1.46172   -4.13588   -0.147178   0.104934   0.0232495 
H  0.220062   2.11027   -1.98014    0.0504497 -0.0376086  0.00388381
H  0.0923746  1.45596    0.543073  -0.504461  -0.174244   0.808594  
H  1.18568   -1.25426    1.51075    0.771725  -0.0583256 -0.779564  
H  1.78823   -1.04353    4.29421   -0.290848   0.123555  -0.312127  
H  0.540157  -0.573981   6.35488    0.201287   0.0635185 -0.197104  
H -2.68615    1.06772    4.11648    0.105826  -0.0392089 -0.0218204 
H -1.54389    0.522334   2.01496    0.0426662  0.0831112 -0.155674  
H  2.8579    -0.591893   0.0419303 -0.167369   0.106976  -0.487963  
H  3.80359   -1.29945   -2.11082   -0.0934391  0.40259    0.0212672 
36
Energy=-233.05173372 Properties=species:S:1:pos:R:3:forces:R:3
C  6.49163    2.23864     0.926807   0.118317    0.0595264  0.487354  
N  5.98856    1.05648     0.273277   0.905145   -0.179368   0.273469  
C  6.94453    0.14287    -0.337424  -0.481184    0.170774  -0.343854  
C  4.64213    0.841965    0.177935  -1.06522    -0.617742  -0.147046  
C  3.7593     1.09565     1.2566     0.602741   -0.277146  -0.74591   
C  2.4121     0.84326     1.14206   -1.03425     0.045905  -0.45224   
C  1.85858    0.384729   -0.0635569  0.464536   -0.102894  -1.09189   
C  0.491712   0.126786   -0.544907  -1.10703     0.245405   1.70795   
C -0.356571  -0.600484    0.200137   0.859298   -0.613588  -0.473727  
C -1.7457    -0.907998   -0.0447729 -1.07402     0.528542  -0.222028  
C -2.33315   -1.28293    -1.26644    0.499176   -0.0157218 -0.121335  
C -3.69417   -1.45534    -1.38166   -0.534793   -0.0104505  0.443544  
C -4.5079    -1.25161    -0.262637   0.410071    0.0383153 -0.143022  
N -5.92958   -1.43358    -0.385371  -0.00591123  0.763985  -0.14737   
O -6.63331   -0.48367    -0.0902421  0.149665   -0.388317   0.166626  
O -6.31809   -2.48244    -0.8354    -0.162891   -0.313844  -0.107203  
C -3.95503   -0.830913    0.940016  -0.265406    0.0595064  0.105578  
C -2.59095   -0.65123     1.04962   -0.380429   -0.363488  -0.52696   
C  2.73668    0.105101   -1.11646   -0.0417921   0.0063419 -0.337523  
C  4.08033    0.296507   -1.00677    1.03007     0.516386   0.267821  
H  7.56883    2.33958     0.767836  -0.153377   -0.203906   0.158173  
H  6.28623    2.27963     2.01405    0.180055   -0.216519  -0.311795  
H  6.04772    3.13028     0.49822   -0.318716    0.24499   -0.181449  
H  7.90718    0.647934   -0.344526   0.09524    -0.291904   0.00158467
H  7.03092   -0.862953    0.14907   -0.202838    0.861924  -0.0951419 
H  6.62848   -0.00863881 -1.37856    0.373724   -0.216925   0.146931  
H  4.17763    1.44093     2.18594   -0.108443    0.131711   0.0719627 
H  1.75379    1.08651     1.96972    0.0447472  -0.126183  -0.0582066 
H  0.110771   0.655938   -1.42673    0.435233   -0.279474   0.317383  
H  0.0131243 -1.165       1.05353    0.191551    0.470468   0.137699  
H -1.73746   -1.47801    -2.16094    0.0450638   0.205723   0.459338  
H -4.17691   -1.69837    -2.31917    0.204605   -0.127461   0.0420779 
H -4.61418   -0.640529    1.78015    0.10963    -0.0122964 -0.0907396 
H -2.194     -0.291115    1.97825    0.21953    -0.0160445  0.15301   
H  2.31253   -0.266827   -2.05582    0.26384     0.166863   0.341186  
H  4.72534    0.151388   -1.87481   -0.265923   -0.143096   0.315751  
36
Energy=-232.621753328 Properties=species:S:1:pos:R:3:forces:R:3
C  0.646557  -0.295396  -5.58442  -0.130942  -0.276565  -0.301789  
N -0.094561   0.567582  -4.6989    0.270064   0.106602   0.0905083 
C -0.876496   1.66484   -5.25141   0.787645   0.0525115 -0.260567  
C  0.0175047  0.408148  -3.34613  -0.223252   0.193065   1.26874   
C  0.0289601 -0.870137  -2.73529  -0.433026   0.785189  -0.378679  
C  0.113868  -1.00001   -1.36865   0.404706   0.13576    0.123444  
C  0.253029   0.123687  -0.539145  2.45748   -0.807308  -0.815468  
C  0.883696  -0.076127   0.810064 -1.68134    0.570474   1.1525    
C  2.07484   -0.238455   1.40875  -0.46115    1.07658   -2.14434   
C  2.43498   -0.225023   2.81116  -0.570354  -0.830436   1.1332    
C  2.27074    0.80656    3.75296  -0.434641   0.199513  -0.526658  
C  2.51496    0.597457   5.09163   0.523975  -0.407975   0.223506  
C  2.9364    -0.664566   5.52237   0.153788   0.43084   -0.2486    
N  3.21233   -0.871497   6.91864  -0.256683   0.66448   -0.14064   
O  3.60968    0.0894803  7.55371  -0.0643163 -0.306541  -0.122113  
O  2.98173   -1.96523    7.37047   0.148674  -0.458011   0.226354  
C  3.15493   -1.68298    4.60363   0.0822234 -0.242059   0.186895  
C  2.91682   -1.46731    3.26132   0.140091   0.487157   0.630518  
C  0.209499   1.38552   -1.14225   0.1289     0.118525   1.2835    
C  0.0717415  1.53853   -2.48824  -0.0702409 -0.366086  -1.11262   
H -0.0213228 -0.772343  -6.3071   -0.110766  -0.22569    0.0439496 
H  1.24173   -1.07942   -5.07742  -0.574845   0.578042   0.0284014 
H  1.34673    0.286956  -6.17296   0.339647   0.323626  -0.168313  
H -1.91934    1.35829   -5.27011  -0.273607   0.206402   0.0533798 
H -0.76127    2.6367    -4.70549  -0.103618  -0.97017   -0.431784  
H -0.544034   1.81502   -6.28761  -0.118203   0.102199   0.233286  
H -0.0840433 -1.73567   -3.36456   0.0538718 -0.143844   0.00488237
H  0.162919  -1.99191   -0.931304 -0.0201516  0.130738  -0.0209825 
H -0.0218697 -0.0211936  1.42623   0.479967   0.0217189  0.974029  
H  2.97769   -0.336791   0.809733 -0.128407  -0.0370543 -0.368674  
H  1.91948    1.80101    3.46886   0.0927545 -0.44694   -0.212881  
H  2.44111    1.38434    5.83081  -0.136602  -0.0184397 -0.148733  
H  3.52147   -2.63938    4.9607   -0.0790928  0.103651  -0.0467468 
H  3.12817   -2.25852    2.56928  -0.103303  -0.114981  -0.232221  
H  0.303181   2.26742   -0.498736  0.0811659 -0.30589   -0.276876  
H  0.129305   2.53298   -2.9336   -0.170408  -0.329082   0.301609  
36
Energy=-232.1034716 Properties=species:S:1:pos:R:3:forces:R:3
C -1.19491     2.97149   -4.29903   0.116566    0.340712   -0.208283 
N -0.805415    1.58807   -4.18885  -0.538435   -0.00652128 -0.343267 
C -1.3645      0.621004  -5.12304  -0.503116    0.277768    0.349845 
C  0.00333742  1.17868   -3.16596   0.64568    -0.64476     0.567054 
C  1.12555     1.93301   -2.74301  -0.411522   -0.685773   -0.40249  
C  1.93912     1.48251   -1.72963   0.162212   -0.0638227   0.85222  
C  1.65157     0.293746  -1.04093  -2.33367    -0.257222    2.87844  
C  1.94802     0.0296379  0.46585   2.83346    -0.0797494  -2.00278  
C  1.42872    -0.559946   1.55503  -3.06493     0.500102    0.0499   
C  1.88829    -0.991297   2.8797    2.56723     0.633176   -1.08747  
C  1.38584    -0.940166   4.19235  -0.820825    0.140607   -0.563713 
C  2.13055    -1.38744    5.26041   0.43951    -0.0864036  -0.208763 
C  3.41197    -1.90047    5.03541  -0.308924    0.0375747   0.0999778
N  4.17142    -2.36818    6.16412   0.45543     0.289538   -0.920051 
O  5.16564    -3.03513    5.93745  -0.259465    0.0121939   0.143331 
O  3.80614    -1.99949    7.25234  -0.113368   -0.111326    0.705456 
C  3.94819    -1.91263    3.75426   0.341129   -0.313971   -0.0883654
C  3.20172    -1.45586    2.68695   0.573362   -0.404516    1.42303  
C  0.561426   -0.464693  -1.48161  -0.0588303  -0.525928    0.138243 
C -0.22542    -0.0642084 -2.51821  -0.454371    0.464321   -0.841424 
H -2.00371     3.08909   -5.02554   0.279155   -0.0861789  -0.0411947
H -0.368352    3.65592   -4.57166  -0.199242   -0.38093    -0.102664 
H -1.59266     3.33278   -3.35721  -0.0364382   0.0531878   0.424188 
H -0.555935    0.253846  -5.75014   0.00823674 -0.341537   -0.0938388
H -1.90381    -0.232066  -4.63597   0.490475    0.7118     -0.36479  
H -2.08005     1.15511   -5.76298   0.157755   -0.303104    0.154906 
H  1.35575     2.84199   -3.2709    0.0637872   0.11903     0.0948029
H  2.76692     2.10095   -1.39824  -0.0582903  -0.050379   -0.0150265
H  3.02578     0.228915   0.427736  0.151914    0.17677     1.10538  
H  0.355951   -0.726506   1.62616  -0.525072    0.142422   -0.916119 
H  0.381986   -0.571964   4.41539   0.287287    0.015597   -0.349056 
H  1.78748    -1.31766    6.28436  -0.147672   -0.0558561  -0.180853 
H  4.95998    -2.27771    3.61448  -0.114037    0.0182215   0.0515505
H  3.65245    -1.44236    1.71419  -0.0404983  -0.0557454  -0.139591 
H  0.34       -1.40111   -0.95746  -0.0190003   0.446719   -0.186246 
H -1.11791    -0.6353    -2.77882   0.434513    0.0739828   0.0176643
36
Energy=-232.52995505 Properties=species:S:1:pos:R:3:forces:R:3
C  6.3221   -0.445422  -2.8265     0.0950256   0.166847  -0.391657 
N  5.84273   0.113726  -1.58723    0.581953   -0.57043   -0.101186 
C  6.81419   0.633693  -0.635369  -0.00624265 -0.228752  -0.359872 
C  4.51139   0.0467826 -1.28549   -1.03716     0.21627    0.715627 
C  3.5053    0.303549  -2.2494     0.795704   -0.0226728  0.781432 
C  2.17309   0.257186  -1.91053   -1.28653    -0.672816   0.554264 
C  1.76434  -0.104607  -0.617399   0.495444   -0.937226   1.73791  
C  0.518848 -0.52297    0.135339  -1.44659     1.17209   -2.64523  
C -0.291852  0.385241   0.702363   0.518708    0.100278  -0.777511 
C -1.68966   0.256111   1.03102   -0.508083   -0.531353   1.15269  
C -2.65702  -0.464827   0.308114   0.532811   -0.301524  -0.202094 
C -3.93956  -0.616182   0.785155  -0.459821    0.460478   0.49435  
C -4.28714  -0.0400476  2.01117    0.520779    0.128817  -0.429987 
N -5.62988  -0.188042   2.5052    -0.524223    0.15354   -0.532628 
O -6.48154   0.521854   1.99983    0.344626   -0.242891   0.27065  
O -5.82761  -1.03973    3.33533   -0.0384349  -0.0469364  0.303162 
C -3.36299   0.719493   2.7169    -0.27323     0.041228   0.196872 
C -2.0804    0.87586    2.23157   -0.649549   -0.208295  -0.386719 
C  2.76013  -0.326539   0.340205   0.325334    0.102346   0.257414 
C  4.08493  -0.233084   0.039833   1.05138    -0.128579  -0.594297 
H  6.50492   0.341736  -3.56323   -0.100442    0.0813989 -0.24376  
H  5.66082  -1.21003   -3.27822    0.0309765   0.544948   0.482328 
H  7.28099  -0.926134  -2.66775    0.255856   -0.177216   0.205783 
H  6.33399   0.641677   0.339919   0.367077    0.0790863  0.0304254
H  7.77532   0.0587652 -0.596586  -0.908722    0.243998  -0.112387 
H  7.04887   1.67084   -0.911137   0.144971   -0.0716337  0.0459937
H  3.81153   0.587981  -3.24098   -0.0846822  -0.0606818 -0.12307  
H  1.42361   0.416862  -2.67887    0.0454364   0.0693613  0.095425 
H  0.138506 -1.53334   -0.0576013  0.241927    0.344533   0.0722313
H  0.082765  1.37896    0.938608   0.203466   -0.109499  -0.261484 
H -2.42675  -0.953968  -0.640965   0.207442    0.297022   0.345519 
H -4.71542  -1.12593    0.229058   0.222647   -0.0823098 -0.0392793
H -3.6718    1.18924    3.64454    0.103488   -0.0617613 -0.0902522
H -1.39764   1.49685    2.77728    0.250847    0.0105597  0.0840521
H  2.44758  -0.595336   1.35544    0.286138    0.0698719 -0.383636 
H  4.83444  -0.497665   0.787383  -0.298321    0.171901  -0.151074 
36
Energy=-232.366975959 Properties=species:S:1:pos:R:3:forces:R:3
C  6.97695   0.0284148  0.640114   0.348296   -0.291599  -0.106211 
N  6.02158   0.837925  -0.0740514  0.684316   -0.545251  -0.346475 
C  6.4489    2.14686   -0.548317  -0.30625    -0.203482   0.101811 
C  4.73368   0.402742  -0.215076  -0.993417    0.0834019 -0.405003 
C  4.42188  -0.94399   -0.525508  -0.00597377  0.904983  -0.135165 
C  3.11746  -1.34792   -0.690069  -1.07472    -0.358456   0.550015 
C  2.05074  -0.45635   -0.496774  -2.18397     1.80586    2.45112  
C  0.585168 -0.610515   0.0482599  1.25296    -2.38855   -2.68271  
C -0.47797   0.206401   0.125609   1.75119     0.501575   1.01843  
C -1.88733  -0.0859401  0.291665  -0.759605   -1.20079   -0.395401 
C -2.54308  -0.721806   1.36115    0.508841    0.152509   0.274755 
C -3.88264  -1.03253    1.2947    -0.311163    0.127019  -0.410732 
C -4.60419  -0.711328   0.140553   0.271805   -0.3482     0.443446 
N -5.99637  -1.06701    0.0793713  0.303704    0.465139   0.492186 
O -6.58272  -1.24068    1.13327    0.142144   -0.122325  -0.32271  
O -6.49389  -1.11726   -1.01768   -0.438822   -0.155164  -0.435287 
C -3.96567  -0.130339  -0.947457  -0.211217    0.0903829 -0.201018 
C -2.62072   0.172361  -0.880291  -0.541664   -0.155491   0.533278 
C  2.36266   0.879626  -0.221609   0.168217    0.531018  -0.32162  
C  3.64861   1.31257   -0.107761   1.13768     0.229181   0.113415 
H  7.92296  -0.0232722  0.0940291 -0.0135086  -0.148311  -0.164899 
H  6.63678  -1.00155    0.86242   -0.0458919   0.683747  -0.354224 
H  7.21463   0.484375   1.59477    0.00440258  0.248435   0.450308 
H  6.26758   2.84483    0.265193   0.343366    0.550903   0.0192392
H  7.51525   2.20591   -0.887784  -0.890844   -0.429627   0.481101 
H  5.80653   2.42993   -1.39332    0.205599   -0.0662416  0.17008  
H  5.2349   -1.6314    -0.681628  -0.043548   -0.163642  -0.0156019
H  2.90597  -2.39409   -0.88593    0.012024    0.0681603 -0.0310562
H  0.424448 -1.69363   -0.0130124 -0.650347    0.136633   0.410299 
H -0.334801  1.27991    0.229128   0.166295    0.0991487 -0.510382 
H -2.02862  -0.969513   2.29228    0.123041    0.126335  -0.479632 
H -4.40129  -1.56213    2.08309    0.131581    0.159626   0.0465966
H -4.54059   0.0701551 -1.84513    0.0783196  -0.027731   0.114143 
H -2.14435   0.586833  -1.74682    0.209709    0.151476  -0.078986 
H  1.53467   1.58395   -0.0837615  0.648559   -0.241567  -0.0111702
H  3.85401   2.34102    0.193393  -0.0211121  -0.269112  -0.261939 
36
Energy=-231.839831912 Properties=species:S:1:pos:R:3:forces:R:3
C  5.42292    3.76102   1.40443    0.400103     0.105234  -0.0443714
N  4.11503    3.86799   0.807649   0.0787268   -0.0684427  0.203142 
C  3.44958    5.16263   0.770163   0.322604    -0.200574   0.673666 
C  3.47238    2.7408    0.378197  -0.852669    -0.590063  -0.45108  
C  4.14457    1.70998  -0.323819  -0.61102      0.685862   0.0970516
C  3.46642    0.599487 -0.769555  -0.461039    -1.15762    0.292233 
C  2.10209    0.421229 -0.492113  -2.51548     -1.02039    2.83801  
C  1.20208   -0.836765 -0.215838   2.23713     -0.228909  -3.14254  
C -0.11738   -1.03255  -0.0600166 -0.699645     2.49059   -0.425236 
C -1.06633   -2.09235  -0.396191   1.42589     -2.0252     0.589558 
C -2.1166    -2.20331  -1.32504    0.466711     0.943952  -0.0363426
C -2.75208   -3.40465  -1.54489   -0.085294    -0.543041   0.607451 
C -2.34643   -4.53555  -0.829088  -0.084719     0.51498    0.110534 
N -3.02299   -5.78606  -1.04628   -0.511885     0.367564  -0.248594 
O -4.23782   -5.77859  -0.952437   0.375289    -0.0275781 -0.0358393
O -2.34854   -6.73542  -1.35838    0.191619    -0.392118   0.146585 
C -1.34672   -4.43784   0.1301    -0.0254157   -0.450962   0.0532576
C -0.717371  -3.22995   0.353589  -0.828371    -0.747322  -0.501493 
C  1.4342     1.45508   0.173411  -0.280132     0.625787  -0.109006 
C  2.07454    2.58728   0.57609    0.653579     0.863936   0.284682 
H  6.16077    4.31938   0.821654   0.157087    -0.0871265 -0.185506 
H  5.7873     2.72453   1.54186   -0.525961     0.494824  -0.324046 
H  5.421      4.21712   2.38817   -0.12111      0.121429   0.41626  
H  3.10725    5.33321  -0.247456  -0.260553     0.0775297  0.0057611
H  2.59978    5.26303   1.49375    0.609985    -0.128446  -0.515381 
H  4.19692    5.9299    1.01427   -0.249797    -0.188122  -0.0373636
H  5.18905    1.84307  -0.545786   0.0910449   -0.116553  -0.0396126
H  4.01482   -0.193522 -1.2675    -0.0378013    0.0547604  0.0028262
H  1.82345   -1.65642  -0.596373  -0.556365    -0.482279   0.0939432
H -0.740696  -0.243677  0.355651   0.218213     0.742677  -0.214009 
H -2.45177   -1.35497  -1.92588    0.326029    -0.101463   0.317557 
H -3.59222   -3.50857  -2.21899    0.1743       0.168367  -0.049882 
H -1.08058   -5.32173   0.699712  -0.000343776  0.0958678 -0.0720698
H  0.0254331 -3.17354   1.12473    0.207131     0.0919083  0.0324402
H  0.365672   1.32853   0.380459   0.629356     0.262696   0.0112563
H  1.54338    3.33374   1.16876    0.142799    -0.15175   -0.343838 
36
Energy=-232.060224248 Properties=species:S:1:pos:R:3:forces:R:3
C  6.96004  -1.11097    0.0131835   0.294789    -0.0763369  -0.303324  
N  6.08084  -0.0340348  0.394633    0.436635    -0.312079    0.562082  
C  6.62343   1.06793    1.17653     0.114709    -0.434726   -0.0884947 
C  4.74559  -0.120584   0.116061   -1.11804      0.386209    0.00669123
C  4.26354  -0.599994  -1.12694     0.304138     0.538294    0.829382  
C  2.91456  -0.649161  -1.39077    -1.41297     -0.616754    0.241226  
C  1.97018  -0.284609  -0.418461   -1.18105      0.105319    2.44053   
C  0.488719 -0.50366   -0.0547666  -0.0942025   -0.638307   -3.39062   
C -0.434724  0.470334  -0.00800497  0.494566     2.92064    -0.369126  
C -1.88431   0.608691  -0.18915    -0.124414    -2.78884     0.919598  
C -2.74992   1.56095   -0.756647    0.975789     0.398546   -0.113497  
C -4.10152   1.32277   -0.865514   -0.0789013   -0.400308    0.374895  
C -4.6235    0.111374  -0.40085     0.0876918    0.277061   -0.178281  
N -6.03729  -0.12156   -0.529239    0.581404    -0.489982    0.721739  
O -6.44718  -1.24353   -0.288713   -0.000775018  0.231029   -0.214509  
O -6.72228   0.834749  -0.793488   -0.553982     0.286258   -0.325428  
C -3.79539  -0.821503   0.209887   -0.152982    -0.416913    0.146477  
C -2.44206  -0.575807   0.324609   -1.66377      0.0492022  -0.27257   
C  2.44953   0.218168   0.796151    0.267304     0.539923    0.292616  
C  3.78137   0.326135   1.05808     1.1677      -0.230926    0.0891463 
H  7.36822  -0.94594   -0.987801   -0.0153332   -0.115918   -0.226809  
H  6.50369  -2.11909    0.0504697  -0.154276     0.655994   -0.0364456 
H  7.8165   -1.13857    0.677614    0.116356     0.0738007   0.284377  
H  5.78034   1.64374    1.55        0.275067     0.0945797   0.114072  
H  7.28791   0.749428   2.02084    -0.630487     0.0495978  -0.621177  
H  7.20934   1.71189    0.506589    0.0641631   -0.0327495   0.137633  
H  4.982    -0.874897  -1.87937    -0.0461804   -0.113861   -0.0903975 
H  2.57256  -1.06013   -2.33506     0.0168242    0.112877    0.0459871 
H  0.166071 -1.53986   -0.212622   -0.00436814   0.252305   -0.0563154 
H -0.134994  1.49735    0.189545    1.15646      0.166763   -0.437905  
H -2.3863    2.51019   -1.15634     0.172653    -0.360091    0.216743  
H -4.79622   2.05522   -1.25532     0.224597    -0.0358357  -0.102504  
H -4.23363  -1.73453    0.598315    0.00923561   0.104594   -0.067502  
H -1.83127  -1.2959     0.832545    0.114413    -0.0736724   0.00264512
H  1.71741   0.518081   1.55423     0.511841    -0.104303   -0.204702  
H  4.11987   0.63989    2.0468     -0.154605    -0.00139148 -0.326232  
36
Energy=-233.833413698 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69125   1.12377    0.869234   0.167381    0.0509161  -0.0648238 
N  6.10769   0.0708383  0.0867683  0.985586   -0.211786   -0.414607  
C  6.9975   -0.686361  -0.795049  -1.18888    -0.554902    0.810065  
C  4.75416  -0.0487695  0.0212971 -0.319738    0.565812   -0.0964345 
C  3.945     1.09622    0.0993024 -0.772107   -0.672793   -0.223877  
C  2.56531   0.993059   0.0770616  0.4051     -0.285018   -0.0317173 
C  1.89853  -0.245634  -0.0270328  0.852697    0.450366    0.217723  
C  0.470301 -0.41498    0.0362708  0.712379   -1.1089      0.231091  
C -0.456018  0.522529  -0.151001  -0.594329    0.106221    0.0553327 
C -1.877     0.307957  -0.0954646 -0.78173     0.474387   -0.0723348 
C -2.44535  -0.926989   0.252031   0.0117259  -0.122613   -0.00615572
C -3.81036  -1.10725    0.244986  -0.220723   -0.41883     0.418201  
C -4.65251  -0.0300429 -0.0199379  0.264383    0.114369    0.132822  
N -6.0497   -0.180674   0.0486159 -0.719827   -0.965133   -0.443601  
O -6.47849  -1.31967    0.194318   0.0096494   0.192834    0.181009  
O -6.77192   0.782078  -0.115494   0.105896    0.289355    0.139162  
C -4.13559   1.21693   -0.32666    0.782853   -0.0259208  -0.290041  
C -2.77149   1.3733    -0.399244   0.506502   -0.594796    0.321931  
C  2.74896  -1.36453   -0.0856029 -0.68125    -0.242938    0.167081  
C  4.11663  -1.2821    -0.0685055 -0.167772   -0.132454    0.188923  
H  7.41441   0.708495   1.56926    0.375676   -0.0598679  -0.151038  
H  5.92294   1.55645    1.47023   -0.562444    0.269359    0.526577  
H  7.13238   1.95673    0.305824   0.178514   -0.328397   -0.21509   
H  7.54192  -1.47092   -0.252417   0.0507017   0.217283   -0.00172954
H  6.39161  -1.1737    -1.55994    0.00680523  0.00136697  0.0232088 
H  7.67124  -0.019528  -1.27598    0.675908    0.537545   -0.291636  
H  4.39134   2.06382    0.116137   0.125713    0.394852    0.109974  
H  2.04252   1.91539    0.186339  -0.544008    0.305508   -0.0599989 
H  0.179957 -1.44551    0.272277   0.0457917   0.363489   -0.229628  
H -0.129661  1.51124   -0.37325    0.0511197   0.604938   -0.186056  
H -1.77722  -1.72867    0.544515  -0.312818   -0.0225195  -0.128481  
H -4.30186  -2.05396    0.502066   0.449157    0.357084   -0.11631   
H -4.79374   2.01438   -0.581535  -0.326654    0.402744    0.0335334 
H -2.35264   2.32862   -0.641777   0.0911294   0.279083   -0.138479  
H  2.27625  -2.34208   -0.0786384  0.13177     0.0262841  -0.101403  
H  4.6935   -2.17979    0.0287683  0.205843   -0.256929   -0.293193  
36
Energy=-232.732817797 Properties=species:S:1:pos:R:3:forces:R:3
C  6.56812  -2.0027    0.244314   0.72614    -0.0532018   0.363887 
N  5.98336  -0.743457  0.611917   0.37101     0.497689    0.148656 
C  6.82667   0.295244  1.20621   -1.10449    -0.446733    0.121964 
C  4.62763  -0.632581  0.59295   -0.459604   -0.460481    0.287555 
C  3.82901  -1.75256   0.875217  -0.836397    0.932157    0.108751 
C  2.44875  -1.672     0.820167  -0.275931    0.380175   -0.336872 
C  1.77082  -0.480776  0.486704   0.395023    1.2263     -2.24981  
C  0.39919  -0.263425 -0.0880783  0.235248   -2.27716     2.49963  
C -0.287729  0.837197 -0.38613    1.08783    -0.145598    0.625078 
C -1.71679   0.981198 -0.50296   -1.78326    -0.608942   -1.41942  
C -2.5975    1.19223   0.568811   0.673904   -0.00262405  0.0170319
C -3.9608    1.20074   0.37615   -0.484185    0.392955    0.198388 
C -4.48174   1.0911   -0.910854   0.408309   -0.351738    0.680614 
N -5.87622   1.12487  -1.10461   -0.875936    0.889353   -0.904869 
O -6.24892   1.20779  -2.26934   -0.103725   -0.302488    0.269578 
O -6.63658   1.19648  -0.160077   0.277143   -0.293059    0.189135 
C -3.64761   0.923384 -2.00279    0.464374   -0.266845    0.210998 
C -2.29111   0.833    -1.79739    0.296389    0.372759    0.898728 
C  2.61151   0.608875  0.196028   0.039127    0.186727    0.0759876
C  3.97947   0.549353  0.248681  -0.166371    0.142935   -0.0925579
H  7.60148  -2.02031   0.586818  -0.0303324  -0.237873    0.265156 
H  6.61601  -2.04579  -0.82084    0.00276326 -0.124285   -1.13117  
H  6.0418   -2.91492   0.555276   0.236843    0.46657     0.310356 
H  6.4238    1.30633   1.05865    0.0850829  -0.457223   -0.140841 
H  6.87337   0.112038  2.28042    0.106928    0.1083      0.292294 
H  7.80984   0.216385  0.809934   0.743112    0.119623   -0.426971 
H  4.28189  -2.66299   1.19423   -0.013602   -0.362002    0.0565884
H  1.93597  -2.58734   1.00767   -0.62614    -0.334068    0.107555 
H -0.118164 -1.2169    0.070774  -0.527038    0.324598   -0.35397  
H  0.254288  1.74261  -0.527155   0.259737    0.761601    0.0131485
H -2.17052   1.36729   1.54946   -0.135775   -0.168208   -0.0275882
H -4.68966   1.35481   1.18173    0.534887   -0.108291   -0.218345 
H -4.06634   0.784869 -2.97209   -0.207854    0.0627391  -0.465932 
H -1.63002   0.696394 -2.62879    0.158556   -0.125377   -0.230709 
H  2.13304   1.52033  -0.149523   0.335633   -0.0893411   0.10309  
H  4.55355   1.37387  -0.123723   0.192603    0.351056    0.154886 
36
Energy=-232.819007023 Properties=species:S:1:pos:R:3:forces:R:3
C  2.98327    5.44056   1.05831    0.312996   0.777412  -0.378362 
N  3.54636    4.32727   0.346327   0.290941   0.0246416 -0.481997 
C  4.76318    4.49126  -0.451587  -0.925755   1.02218    0.658582 
C  2.80173    3.19328   0.245078  -0.714714  -0.177034  -0.182951 
C  1.40092    3.27707   0.194551   0.23493   -1.20676   -0.324663 
C  0.623336   2.13412   0.134      0.159377  -0.66489    0.320865 
C  1.17957    0.837936  0.116004   1.55469   -0.177301   0.714235 
C  0.662227  -0.531483  0.353986  -2.23298    1.56144   -0.0640719
C  0.759736  -1.55718  -0.488922   0.6394    -0.600816  -0.743698 
C  0.0594339 -2.82045  -0.520241  -1.16282   -0.223424   1.77006  
C  0.287383  -3.91876  -1.36322    0.414462   0.634791  -0.0209499
C -0.506353  -5.04182  -1.29612   -0.121585  -0.610927  -0.0999122
C -1.49447   -5.13743  -0.31925    0.116482   0.574576  -0.670032 
N -2.29766   -6.28988  -0.22207    0.070212  -1.58712    0.636388 
O -2.34551   -6.79868   0.892033  -0.297331   0.343117  -0.135929 
O -2.80571   -6.79565  -1.20263    0.151864   0.465742  -0.155509 
C -1.72638   -4.09442   0.560847   0.228804   0.491985  -0.229629 
C -0.98676   -2.94189   0.437927   0.471403  -0.468231  -0.451174 
C  2.58407    0.803194  0.185012   0.071781  -0.192215  -0.19792  
C  3.37074    1.92371   0.241846   0.0214326 -0.0664419  0.156827 
H  3.3195     6.36113   0.584007  -0.327685   0.234071  -0.149719 
H  3.40801    5.44807   2.03721    0.392729   0.0349695  1.10474  
H  1.89529    5.45651   1.20629    0.491644  -0.132334  -0.435815 
H  4.54867    4.63403  -1.51929   -0.0869158 -0.172653   0.123878 
H  5.2597     5.39307  -0.0911781  0.106468  -0.0442416 -0.0451029
H  5.41698    3.66654  -0.302343   0.461743  -0.669823  -0.0240307
H  0.925795   4.22956   0.141854  -0.300688   0.214845  -0.0128727
H -0.428846   2.30372   0.143971  -0.641601  -0.283591  -0.11652  
H -0.0619759 -0.55371   1.17681    0.229763  -0.0661359 -0.197884 
H  1.47286   -1.49154  -1.2767     0.513339   0.35771   -0.686835 
H  1.11947   -3.86298  -2.05544   -0.155181  -0.0822566 -0.0624727
H -0.372697  -5.92232  -1.93705    0.117896   0.584716   0.141647 
H -2.52311   -4.16284   1.26412   -0.29398   -0.102986   0.436303 
H -1.15613   -2.12142   1.10504   -0.212875   0.0509438  0.101221 
H  3.04836   -0.175423  0.261368   0.0797679  0.188383  -0.0682213
H  4.4189     1.81748   0.437209   0.34198   -0.0323495 -0.228472 
36
Energy=-233.021089137 Properties=species:S:1:pos:R:3:forces:R:3
C  5.87327   -3.06551    1.44542    0.260867   0.0260755   0.260905 
N  5.56429   -1.66329    1.44191    0.904081   0.262478    0.536147 
C  6.48481   -0.724547   2.08654   -0.488378  -1.14578     0.364883 
C  4.32886   -1.25727    1.04253   -0.830378  -0.283441    0.146392 
C  3.21457   -2.08265    1.26373   -0.216739   0.986575   -0.310654 
C  1.95595   -1.70763    0.827946  -0.252108   0.580138   -0.609771 
C  1.71808   -0.493635   0.150126   1.76506    0.218992   -0.196765 
C  0.590673   0.0727188 -0.606222  -1.45978   -1.69672     0.425169 
C -0.241612   0.992076  -0.122338   0.394414   0.611356    0.195953 
C -1.49197    1.48412   -0.651439  -1.11771   -0.870793   -1.50824  
C -1.93536    2.81421   -0.707353   0.542403  -0.287469    0.399533 
C -3.1659     3.1305    -1.23793   -0.37246    0.473687   -0.56285  
C -3.95131    2.13495   -1.81395    0.461135  -0.387347    0.411553 
N -5.1853     2.4363    -2.41949   -1.03873    1.44997    -0.408305 
O -5.20641    3.44314   -3.11822    0.069311  -0.29312     0.126265 
O -6.1756     1.77337   -2.18442    0.442228  -0.395302   -0.014766 
C -3.53431    0.814989  -1.81848    0.26478   -0.0508922   0.693106 
C -2.34237    0.490681  -1.2147     0.472688   0.735876    0.0560435
C  2.86542    0.291654  -0.0632166 -0.255343   0.134568   -0.0658565
C  4.11874   -0.0611066  0.363825   0.142072  -0.0843789  -0.148812 
H  6.94889   -3.19764    1.34032    0.0797     0.00231568  0.280177 
H  5.4416    -3.50623    0.574715  -0.439238  -0.323061   -0.774883 
H  5.49274   -3.64955    2.29391    0.219584   0.253306    0.273169 
H  5.99231   -0.0985383  2.84281   -0.0618672 -0.109885   -0.301911 
H  7.24312   -1.32133    2.59495    0.0136148  0.102613    0.0325722
H  6.96666   -0.125416   1.35255    0.418678   0.725354   -0.561962 
H  3.321     -2.98215    1.82526    0.0130496 -0.395547    0.082879 
H  1.18589   -2.42283    1.00528   -0.703206  -0.112991    0.0134181
H  0.338272  -0.482753  -1.51712    0.0698691  0.306364    0.141904 
H  0.0407536  1.5041     0.767352   0.382231   0.27039     0.733769 
H -1.27102    3.58648   -0.337357  -0.209971   0.00758567  0.0594587
H -3.55962    4.1529    -1.29804    0.406548  -0.405785    0.163223 
H -4.17313    0.0596914 -2.21282   -0.261823  -0.340727   -0.316071 
H -2.006     -0.525982  -1.20193    0.0316828 -0.269482    0.0457434
H  2.74119    1.19223   -0.657033   0.120512  -0.0184344   0.145713 
H  4.96268    0.514581   0.040645   0.23322    0.323511    0.192867 
36
Energy=-232.699023725 Properties=species:S:1:pos:R:3:forces:R:3
C  3.52216  -0.30829    5.09562  -0.0807739 -0.292441    0.807237 
N  2.17728   0.0926997  4.78756  -0.197909  -0.103073    0.0345691
C  1.24169   0.436801   5.85995   1.63323    0.47277    -0.176196 
C  1.74428  -0.0864871  3.51043  -0.0741004 -0.615554   -0.593611 
C  2.22769  -1.16449    2.75145  -0.986683   0.27134    -0.487697 
C  1.83253  -1.34075    1.43713  -0.241614   0.397654    0.0752028
C  0.933374 -0.466549   0.791297  2.13972    1.89246     0.410245 
C  0.893388 -0.354129  -0.698108 -1.79073   -1.79137     0.43396  
C  1.18669   0.51687   -1.66112   0.587879  -0.417686    1.73363  
C  0.90422   0.410981  -3.07101  -1.4719    -0.3376     -1.6041   
C  1.72778  -0.201497  -4.02783   0.0670939  0.170827    0.648882 
C  1.35316  -0.263848  -5.35129  -0.0627521 -0.485207   -0.634614 
C  0.10022   0.202388  -5.74187   0.0284807  0.169903    0.608895 
N -0.335423  0.0861936 -7.07474   0.673212  -0.391959   -1.48647  
O  0.192661 -0.795247  -7.743    -0.227376   0.133831    0.181489 
O -1.13217   0.8785    -7.53611  -0.165958  -0.0344638   0.453833 
C -0.761967  0.776366  -4.8235    0.489799   0.395343    0.410748 
C -0.351502  0.911494  -3.51823   0.852324  -0.46292     0.348051 
C  0.489299  0.60665    1.58479  -0.133887   0.04629    -0.917192 
C  0.866449  0.795677   2.8885   -0.0318204 -0.0238201   0.0295871
H  3.48648  -1.11046    5.83095   0.259817  -0.49409     0.0241443
H  3.98965   0.514739   5.58835   0.565333   0.848774    0.517143 
H  4.18861  -0.574583   4.26449  -0.782693   0.0684564   0.0618138
H  1.47554  -0.100771   6.78877  -0.0192461 -0.0602077  -0.345008 
H  1.3502    1.50357    6.05969  -0.110811   0.231872    0.277608 
H  0.239643  0.253077   5.55657  -0.677393  -0.311825   -0.279794 
H  2.86017  -1.89326    3.20379   0.306166  -0.250233    0.102071 
H  2.28987  -2.16228    0.93525   0.0325505 -0.367963   -0.596809 
H  0.303711 -1.2515    -0.919479  0.19455    0.00516416 -1.1021   
H  1.75727   1.37724   -1.401     0.367303   0.737238    0.258147 
H  2.65897  -0.640693  -3.68925  -0.0150168  0.130449   -0.164904 
H  1.96421  -0.725555  -6.13702  -0.10919    0.196593    0.539966 
H -1.69236   1.17814   -5.15062  -0.511815   0.0448524  -0.148553 
H -1.00164   1.35913   -2.79446  -0.18202    0.14526     0.194338 
H -0.135249  1.35092    1.09994   0.0281723 -0.0243463   0.10507  
H  0.602989  1.70959    3.3819   -0.351944   0.105687    0.280419 
36
Energy=-232.64620623 Properties=species:S:1:pos:R:3:forces:R:3
C  5.63257  -2.77218   1.81312   0.318478   -0.822159   -0.0325152 
N  4.27245  -3.11473   2.12543  -0.207003    0.372122    0.733044  
C  3.97452  -4.29861   2.93344  -0.348123    0.706349   -0.969222  
C  3.28916  -2.42223   1.48963  -0.310959    0.164458   -0.704375  
C  3.49361  -1.95753   0.180403 -0.978826   -0.107962    0.159725  
C  2.52299  -1.21522  -0.468855  0.0363093  -0.0951911   0.639817  
C  1.28926  -0.88838   0.131897  2.5966      1.03754     0.76521   
C  0.488337  0.200297 -0.45738  -1.8383     -1.60184    -0.298665  
C  0.528434  1.52472  -0.585232  1.19522     0.125244    0.277572  
C -0.407209  2.4388   -1.1985   -1.98873    -0.890973   -0.640704  
C -0.187751  3.76606  -1.59735   0.565189   -0.60627     0.42383   
C -1.20305   4.52119  -2.14024  -0.410062    0.474281   -0.538372  
C -2.4452    3.94148  -2.38674   0.628801   -0.311619    0.895003  
N -3.48995   4.68092  -2.97291  -0.685681    1.34095    -1.60418   
O -3.6167    4.53321  -4.18308  -0.0800461  -0.213087    0.515716  
O -4.14349   5.47932  -2.33193   0.314714   -0.463793    0.260102  
C -2.6933    2.62252  -2.04758   0.346888    0.00866341  0.402015  
C -1.70275   1.89556  -1.43048   0.656428    0.570922   -0.201638  
C  1.13637  -1.36049   1.44808  -0.89141     0.742057   -0.53502   
C  2.08425  -2.09971   2.10589   0.00960011  0.0919713  -0.134358  
H  6.04299  -3.53344   1.15169   0.342811    0.0242302  -0.495513  
H  6.18646  -2.84992   2.72189   0.620114   -0.024274    0.888949  
H  5.84129  -1.76718   1.42292  -0.728853   -0.371985   -0.00312411
H  3.04281  -4.19856   3.50639   0.398353    0.178045   -0.183476  
H  3.85568  -5.1444    2.25507  -0.0555037  -0.300065   -0.0361575 
H  4.7967   -4.49829   3.5769    0.568699   -0.0945087   0.653481  
H  4.37946  -2.22582  -0.347846  0.393842   -0.00810518 -0.167455  
H  2.7928   -0.872882 -1.44146  -0.238012    0.323541   -0.551995  
H -0.376241 -0.368272 -0.819636 -0.40703     0.647352   -0.362041  
H  1.38481   2.03757  -0.215031  0.844028    0.226473    0.35494   
H  0.810585  4.17194  -1.48235  -0.154506    0.125074    0.049601  
H -1.08331   5.56365  -2.46099   0.239482   -0.503518    0.299682  
H -3.66575   2.21311  -2.19173  -0.429885   -0.263557   -0.185689  
H -1.87784   0.875767 -1.1543   -0.179686   -0.122036    0.0986438 
H  0.238173 -1.05749   1.97771   0.064644   -0.0701192   0.0276678 
H  1.95871  -2.30016   3.15095  -0.207581   -0.288215    0.199506  
36
Energy=-232.7492799 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66357   -0.852127   -1.1394     0.655757   -0.220696   0.135725  
N  6.04533   -0.545252    0.120075   0.519457   -0.354655   0.59298   
C  6.86057   -0.434828    1.33139   -0.133806   -0.832682  -0.95598   
C  4.68786   -0.585027    0.199832  -0.535302   -0.533434  -0.327334  
C  3.96493   -1.48339    -0.601505  -0.818736    0.283881   0.842916  
C  2.58193   -1.51081    -0.566673   0.0057164   0.246415   0.308355  
C  1.82664   -0.656182    0.263353   0.629981    2.37024   -1.4583    
C  0.402762  -0.284222   -0.0242182  0.294966   -2.94262    1.22394   
C -0.343007   0.810519   -0.156255   0.746809    1.03635    0.14915   
C -1.77815    0.974314   -0.157294  -1.03863    -1.94519   -0.366408  
C -2.51459    2.14136     0.0967224  0.761892   -0.0186555 -0.0803747 
C -3.89077    2.11826     0.133962  -0.575932    0.373055  -0.366997  
C -4.57498    0.944936   -0.174181   0.526618   -0.214259   0.109018  
N -5.98122    0.90762    -0.20809   -1.24044     1.09037    0.285137  
O -6.53551    1.91655    -0.629064   0.127795   -0.213957   0.00266518
O -6.58997   -0.0457192   0.234614   0.412222   -0.290362  -0.219885  
C -3.88898   -0.219985   -0.471819   0.645934   -0.03745    0.463774  
C -2.51476   -0.213813   -0.427683  -0.0354685   0.745466   0.0490821 
C  2.59234    0.236784    1.03465   -0.632916    0.261514  -0.0258542 
C  3.96191    0.276321    1.01634   -0.0370518   0.022027   0.0875068 
H  7.72921   -1.00543    -0.977029   0.00233802 -0.319503  -0.0727675 
H  6.58752    0.00981705 -1.76388   -0.120931    0.853983  -0.710703  
H  6.23794   -1.67981    -1.72216    0.228839   -0.0150029  0.519151  
H  6.46599   -1.03062     2.16549   -0.140232    0.209922  -0.264256  
H  7.84942   -0.824378    1.08625    0.0214157   0.0210814  0.13818   
H  6.9621     0.586346    1.60849    0.0806124   0.901396   0.461848  
H  4.48166   -2.19624    -1.202      0.0218571  -0.217148  -0.300946  
H  2.12749   -2.19674    -1.24412   -0.598144   -0.281515  -0.239146  
H -0.0673214 -1.26507     0.113479  -0.807294    0.251314  -0.360765  
H  0.154884   1.743      -0.282833   0.632198    0.743089   0.129547  
H -1.96693    3.06499     0.243722  -0.152195   -0.0365554  0.170903  
H -4.51037    3.00129     0.334683   0.524754   -0.293286  -0.0385415 
H -4.42832   -1.12086    -0.649559  -0.290614   -0.391605  -0.233473  
H -1.96638   -1.10689    -0.648157   0.0144846  -0.20886   -0.0648718 
H  2.04821    0.970421    1.62183    0.116955   -0.0557412 -0.00806211
H  4.46882    1.0755      1.51879    0.187091    0.0130689  0.424786  
36
Energy=-232.867806356 Properties=species:S:1:pos:R:3:forces:R:3
C -0.436469  1.08774   -5.43238  -0.292388    -0.358939   -0.0756549
N  0.726263  0.463329  -4.86494   1.31485      0.468965   -0.818654 
C  1.6664   -0.223661  -5.75246  -0.69809     -0.158882    0.950758 
C  0.848405  0.385383  -3.5123   -0.544124    -0.158119    0.585545 
C -0.29475   0.218823  -2.714     0.903986    -0.0935803   0.443872 
C -0.197255  0.179391  -1.33428   0.672696     0.107955    0.495483 
C  1.0343    0.298301  -0.656848  0.482965     0.305822   -1.92642  
C  1.38938   0.422368   0.750324 -1.18266      0.109772    1.14029  
C  1.36495  -0.603649   1.59812  -0.586618     0.0410169  -0.624276 
C  1.46259  -0.592029   3.03717   1.4902       0.865556    1.73986  
C  0.41863  -0.837438   3.94204   0.102062    -0.15404    -0.825635 
C  0.603966 -0.685141   5.29785  -0.0152092   -0.186519    0.790176 
C  1.86642  -0.372664   5.79619  -0.42683      0.445038   -0.868757 
N  2.08396  -0.240312   7.18094   0.0480047   -0.925736    1.77659  
O  2.82662  -1.08211    7.67312   0.0518967    0.47082    -0.276512 
O  1.48746   0.584287   7.84399  -0.000785228  0.057371   -0.573744 
C  2.93527  -0.16296    4.9419   -0.314885     0.0672893  -0.291451 
C  2.72761  -0.235181   3.58465  -0.940221    -0.382011   -0.306873 
C  2.14835   0.480009  -1.49619   0.0297066    0.120833    0.366832 
C  2.07211   0.51807   -2.8638    0.00613666   0.22561     0.0289477
H -0.87098   1.80714   -4.7402    0.332629     0.235967   -0.0482984
H -1.16568   0.316574  -5.54312  -1.12893     -0.690262   -0.40211  
H -0.320037  1.53209   -6.42979   0.55821      0.00731378  0.40661  
H  2.58544  -0.538744  -5.24015  -0.422745     0.306208   -0.0487275
H  1.1711   -1.12164   -6.12391   0.00228417  -0.261929   -0.175305 
H  1.88932   0.40314   -6.5815    0.373157     0.545036   -0.697634 
H -1.24475   0.0606703 -3.17034  -0.399172     0.0802452  -0.122013 
H -1.12634   0.0942804 -0.819008 -0.306965    -0.138391    0.629948 
H  1.52642   1.44592    1.11851   0.0491968   -0.345772   -0.0866503
H  1.22449  -1.58021    1.19806  -0.348166    -0.678237   -0.406407 
H -0.532391 -1.16898    3.54169   0.00992578   0.165722    0.140679 
H -0.181595 -0.858327   6.04406   0.166865     0.0829626  -0.593374 
H  3.87936   0.130316   5.33781   0.501922    -0.00215144  0.182352 
H  3.54051  -0.0693461  2.90745   0.206002     0.131296   -0.166148 
H  3.10334   0.662707  -1.01278  -0.017706    -0.101072   -0.139249 
H  2.9374    0.802482  -3.42812   0.322787    -0.205157   -0.204048 
36
Energy=-232.661215654 Properties=species:S:1:pos:R:3:forces:R:3
C  4.33638   -0.437051    4.68536   0.0357556  0.0250297  0.200138 
N  3.46207    0.631048    4.29009   0.649904   0.557679   0.842427 
C  3.33722    1.78008     5.18845  -0.620955  -0.281152  -1.12808  
C  2.63386    0.460998    3.22435  -0.460803  -0.56344   -0.16011  
C  2.12413   -0.813782    2.9295   -0.683206   0.714614  -0.441528 
C  1.31424   -1.01644     1.82602   0.0188277  0.434324  -0.083828 
C  0.954206   0.0265044   0.94714   2.74021    0.06175   -0.767564 
C  0.531902  -0.2403     -0.46294  -2.37465   -0.164662   1.74095  
C  0.935988   0.00623371 -1.70712   1.16936    0.335523   0.190008 
C  0.25683   -0.174223   -2.96936  -2.11083   -0.674217   0.178508 
C  0.814386  -0.210242   -4.25649   0.393805   0.139372   0.804459 
C  0.0189477 -0.356832   -5.37075  -0.289174  -0.347033  -0.705443 
C -1.35035   -0.565459   -5.22486   0.549278   0.637133   0.776743 
N -2.18247   -0.756379   -6.34414  -0.339168  -0.955857  -1.99207  
O -2.31756   -1.92131    -6.7006   -0.0997178  0.420244   0.345843 
O -2.64607    0.182      -6.96052   0.164188   0.0320238  0.608204 
C -1.93708   -0.579283   -3.97116   0.364617   0.377399   0.203782 
C -1.15223   -0.350691   -2.86561   0.760771  -0.120376  -0.412428 
C  1.50128    1.28081     1.27277  -0.250371  -0.0403608 -0.778089 
C  2.3019     1.50162     2.36266  -0.0398345  0.0291985  0.0131177
H  5.33551   -0.0456752   4.86977   0.054501   0.11978    0.340279 
H  4.4365    -1.10846     3.86201   0.100628  -0.487352  -0.697674 
H  3.9994    -1.05161     5.5307   -0.0604407  0.34467    0.198958 
H  3.55308    2.73213     4.68506   0.123471  -0.238915   0.0976293
H  2.30743    1.82154     5.54551  -0.142524   0.132159   0.110326 
H  3.97667    1.6395      6.02585   0.574815  -0.0271969  0.508685 
H  2.30993   -1.628       3.59154   0.136741  -0.363746   0.173082 
H  1.01613   -2.027       1.66519  -0.368795  -0.438987  -0.399798 
H -0.481187  -0.612244   -0.269796 -0.084904  -0.455832  -0.856741 
H  1.92602    0.371228   -1.84873   0.876294   0.341375   0.108284 
H  1.89219   -0.138254   -4.34474  -0.109199   0.10694   -0.139501 
H  0.405989  -0.38421    -6.39709   0.109176   0.101365   0.614766 
H -2.99313   -0.683806   -3.88237  -0.499239  -0.183461   0.0793793
H -1.58891   -0.350704   -1.88775  -0.19732    0.0784555  0.101377 
H  1.32032    2.09226     0.574281  0.0391351 -0.0155903  0.110317 
H  2.79632    2.44664     2.46553  -0.130352   0.369144   0.215602 
36
Energy=-232.594950704 Properties=species:S:1:pos:R:3:forces:R:3
C  5.62357   3.40079    0.12904    0.663905   -0.182538    0.194253   
N  4.95913   2.89377    1.29817    0.306837    0.768968    0.385845   
C  5.49367   3.21357    2.62283   -1.53177     0.0459931  -0.543268   
C  3.95981   1.98752    1.12296   -0.225443   -0.650926   -0.456823   
C  4.02963   1.06258    0.0687117 -0.750923   -0.448741    0.736932   
C  3.00433   0.160136  -0.152696   0.0847304   0.635092    0.366831   
C  1.84835   0.111933   0.654275   1.06523     1.77737    -1.90265    
C  0.686656 -0.632276   0.155707  -0.341147   -1.20549     1.84481    
C -0.101284 -0.633712  -0.917238   1.13569     1.14098     0.627691   
C -1.26798  -1.44216   -1.1702    -0.858742   -2.21013    -0.0834436  
C -2.59799  -1.055     -0.946479   0.762962    0.370706   -0.0320872  
C -3.63408  -1.94679   -1.11085   -0.781414   -0.350853   -0.400844   
C -3.37873  -3.2277    -1.59442    0.860973    0.54118     0.647619   
N -4.42257  -4.14801   -1.80695   -2.05472    -0.455671   -0.794438   
O -4.88565  -4.15744   -2.94179    0.41793    -0.123873    0.368612   
O -4.88647  -4.80642   -0.897713   0.58488     0.246278    0.000343561
C -2.08559  -3.63874   -1.86837    0.0422288   0.331177    0.343625   
C -1.04556  -2.77293   -1.62512   -0.174929    1.1544      0.21957    
C  1.81524   1.06718    1.68627   -1.03402    -0.891119   -0.21       
C  2.82195   1.96607    1.92323   -0.0169688  -0.030709   -0.136872   
H  5.75182   2.60478   -0.602652  -0.114462    0.332479   -0.207102   
H  6.60818   3.66398    0.445234   0.989479    0.359211    0.117815   
H  5.21357   4.30148   -0.346883  -0.497304   -0.276352    0.24431    
H  5.24352   4.23841    2.92862    0.157688   -0.0488597  -0.0988133  
H  5.04552   2.53384    3.34863   -0.00925449  0.00884072 -0.0682257  
H  6.54575   3.06189    2.62704    0.95129     0.0184307   0.00410214 
H  4.90564   1.00904   -0.535846   0.191347   -0.120921   -0.325694   
H  3.13317  -0.46862   -1.00359   -0.25821    -0.541526   -0.320078   
H  0.503828 -1.32942    0.981878  -0.848832   -0.314967   -0.333756   
H  0.109328  0.0634815 -1.69378    0.201443    0.633644   -0.563847   
H -2.78566  -0.0270566 -0.658832  -0.0872075  -0.175352    0.130169   
H -4.68851  -1.69448   -0.942207   0.602301    0.158022    0.0573221  
H -1.90416  -4.63963   -2.18359    0.117656   -0.433696   -0.284372   
H -0.037588 -3.07499   -1.82427    0.274358   -0.128523    0.0228406  
H  0.905342  1.12192    2.27633    0.0891247   0.0333877   0.0326014  
H  2.66369   2.75363    2.6323     0.085289    0.0340905   0.417013   
36
Energy=-234.043644016 Properties=species:S:1:pos:R:3:forces:R:3
C  5.58325  -2.82237  -2.23494    0.439348   -0.455189     0.223872 
N  4.18434  -2.9875   -2.47011   -0.439108   -0.000911872  0.0656975
C  3.74481  -3.93292  -3.4703    -0.252815    0.741376    -0.370642 
C  3.28693  -2.16172  -1.83373   -0.265484   -0.143905    -0.53308  
C  3.45804  -1.74589  -0.513788   0.131437    0.0966151    0.486317 
C  2.55276  -0.917608  0.108587  -0.0175616  -0.0716113   -0.14362  
C  1.40401  -0.464324 -0.552336   0.107751   -0.128475     0.185177 
C  0.402373  0.364988  0.0521654  0.181241    0.155576     0.0130445
C  0.478576  0.967397  1.25194    0.0352404  -0.0119287    0.138822 
C -0.512241  1.83602   1.82831    0.0946694   0.0804113   -0.014572 
C -1.75111   2.08658   1.21934    0.203767    0.305933     0.193919 
C -2.6161    2.99235   1.77944   -0.276097   -0.00392011  -0.16992  
C -2.28828   3.63125   2.9696    -0.0961767   0.088408     0.0306184
N -3.19828   4.57797   3.51851   -0.0309661   0.134571     0.467258 
O -4.20173   4.8384    2.88856   -0.25436     0.0527372   -0.239581 
O -2.93807   5.07676   4.60201    0.136641   -0.123159    -0.154966 
C -1.08315   3.38004   3.60723    0.355623   -0.161554    -0.172903 
C -0.195768  2.50373   3.02441   -0.103553   -0.139477    -0.0191648
C  1.22897  -0.885505 -1.87132    0.237143   -0.103224    -0.216806 
C  2.13999  -1.70243  -2.50021   -0.252688    0.151701    -0.163365 
H  6.1125   -2.65155  -3.17033    0.0492346  -0.024544    -0.280161 
H  6.06076  -3.69843  -1.748     -0.297377    0.250385    -0.113113 
H  5.73347  -1.94679  -1.61446    0.0909048   0.0441563    0.12112  
H  2.65173  -3.94087  -3.50485    0.203403   -0.0150613    0.0357289
H  4.11098  -3.68481  -4.48679    0.00157962 -0.0472897    0.387471 
H  4.06239  -4.92671  -3.21146    0.360797   -0.487845     0.117264 
H  4.28661  -2.10986   0.0785674  0.0804846   0.0125344   -0.160184 
H  2.73379  -0.639061  1.13169   -0.0200764   0.0148892    0.110895 
H -0.454224  0.54719  -0.570518  -0.227651   -0.0157504   -0.132138 
H  1.36113   0.834853  1.85995    0.0619449  -0.0595425    0.0125345
H -1.98192   1.62358   0.28182   -0.187316   -0.144118    -0.124112 
H -3.56437   3.24425   1.32413    0.0464116  -0.0972079   -0.0526447
H -0.847116  3.90296   4.51256    0.0450295   0.0970688    0.23372  
H  0.768848  2.30694   3.47187   -0.0846241   0.0804576    0.0842841
H  0.389503 -0.516685 -2.43445   -0.190317   -0.00433055  -0.0524959
H  1.96204  -1.93604  -3.54537    0.133521   -0.0677755    0.205724 
36
Energy=-232.717580512 Properties=species:S:1:pos:R:3:forces:R:3
C  5.41052  -4.07391   -0.324412    0.0652931  -0.628578   -0.411487 
N  5.20774  -2.70152   -0.663632   -0.261176    0.353244   -0.56569  
C  6.31401  -1.87485   -1.08909     0.318425   -0.673834   -0.127717 
C  3.96867  -2.13838   -0.464108    0.171635    0.470168    0.0777392
C  2.78339  -2.83129   -0.707875   -0.229841   -0.122456    0.0111735
C  1.55115  -2.25525   -0.501221   -0.810465    0.733598    0.168009 
C  1.42927  -0.935001  -0.049546    1.34537     2.6283      0.218828 
C  0.345564  0.0509859  0.143416   -2.00411    -1.84062    -0.287076 
C  0.165967  1.36828    0.345026    1.88112    -0.616938   -0.185998 
C -1.0142    2.19476    0.50038    -1.5947     -0.794353   -0.258896 
C -1.75971   2.16058    1.68844     0.118799   -0.0826212  -0.572893 
C -2.99801   2.74952    1.73427    -0.361471    0.238148    0.224086 
C -3.49891   3.41589    0.621988    0.130301   -0.0464913   0.0295541
N -4.7931    4.00394    0.692324   -0.496833    0.555578   -0.151912 
O -5.59192   3.53354    1.47475     0.00427528 -0.158423    0.197289 
O -5.04001   4.96084   -0.0245082   0.284508   -0.333895    0.0103241
C -2.7703    3.48952   -0.555177    0.216198   -0.00375845  0.0957072
C -1.54626   2.86262   -0.616547    0.48875    -0.0661527   0.286236 
C  2.61528  -0.238913   0.188349    1.43388    -0.710075    0.0358137
C  3.84856  -0.817498  -0.00427351  0.110641    0.284292    0.206493 
H  6.36294  -4.42214   -0.719216    0.0283573  -0.00248648 -0.108503 
H  4.62782  -4.7553    -0.718984    0.369449    0.47176     0.198185 
H  5.45335  -4.17056    0.754026   -0.0986964  -0.250383    0.452668 
H  7.23737  -2.44553   -0.955628   -0.0662579   0.0860517  -0.0744119
H  6.2555   -1.57548   -2.15485    -0.203757   -0.144753    0.405635 
H  6.39244  -0.994673  -0.477036    0.108141    0.448086    0.151778 
H  2.80106  -3.83088   -1.12068     0.0490592   0.0412164   0.151283 
H  0.672201 -2.8367    -0.716763   -0.249145   -0.0535671  -0.0560826
H -0.51518  -0.586126   0.0545299  -1.39282     0.354488    0.124969 
H  1.02319   2.02412    0.379214    0.568042    0.0310512  -0.0644297
H -1.38829   1.61138    2.52928     0.13889    -0.0891126   0.234838 
H -3.62269   2.71455    2.61661     0.102067   -0.0515871   0.0361935
H -3.19016   3.99137   -1.4041     -0.0775581   0.135227   -0.208883 
H -0.962396  2.86723   -1.52677    -0.115953    0.00455396 -0.0155869
H  2.56861   0.758722   0.588848    0.115045    0.0167661  -0.0596843
H  4.72197  -0.229677   0.260706   -0.0854666  -0.182441   -0.167554 
36
Energy=-232.654298319 Properties=species:S:1:pos:R:3:forces:R:3
C -0.463802  -4.37948   3.53116   -0.446369   -0.315636     0.381806 
N -0.518032  -4.02122   2.14978   -0.530499    0.3517      -0.345589 
C -0.909983  -4.99893   1.1605    -0.356168   -0.179007     0.437164 
C -0.0771435 -2.78119   1.74956    0.17128    -0.178039    -0.413028 
C -0.300913  -1.62844   2.50158   -0.0197399   0.271322     0.0924576
C  0.148456  -0.395162  2.08925    0.350151    0.843937    -0.621135 
C  0.840791  -0.236947  0.881954   0.894819   -1.19729     -2.53177  
C  1.36844    0.872984  0.06168   -0.540428    1.81216      2.04196  
C  2.03097    1.08146  -1.08973   -0.356044   -1.76799      0.404219 
C  2.50968    2.29192  -1.71742   -0.497322    1.43356      0.434379 
C  3.39681    3.14047  -1.03816   -0.622259   -0.195045    -0.237109 
C  3.68214    4.38076  -1.55062    0.320566    0.539946    -0.30599  
C  3.12909    4.78347  -2.76061   -0.0352752  -0.608119     0.228611 
N  3.43051    6.07974  -3.26513    0.637482    1.17484     -0.575151 
O  2.67736    6.98871  -2.98565   -0.147852   -0.220551     0.0789544
O  4.43721    6.22615  -3.94011   -0.405384   -0.396654     0.331001 
C  2.27241    3.95291  -3.4665     0.0980565   0.0430331    0.189727 
C  1.95138    2.72525  -2.93281    0.267833   -0.577572     0.359893 
C  1.05931   -1.3894    0.125754  -0.269543   -1.48348      0.585385 
C  0.62307   -2.62575   0.542847   0.174054   -0.214088    -0.284921 
H  0.37512   -5.04514   3.72442    0.25301    -0.269112     0.0325516
H -1.37693   -4.89497   3.89597    0.265843    0.334016    -0.310019 
H -0.305579  -3.48206   4.11752   -0.0472397  -0.0334565    0.15941  
H -1.32703   -5.86477   1.68248   -0.0180455   0.123609    -0.0357772
H -1.68029   -4.62991   0.453861   0.429088    0.0924261    0.404965 
H -0.0554546 -5.34253   0.606247   0.410807   -0.26636     -0.460544 
H -0.885554  -1.66514   3.41083    0.100695   -0.04826     -0.0101312
H -0.0635826  0.459268  2.70738   -0.0214749   0.248734     0.0793959
H  1.0835     1.71818   0.660962   0.304746    1.37095     -0.200568 
H  2.27159    0.2426   -1.72577   -0.0531472  -0.440648    -0.100064 
H  3.78797    2.84303  -0.0867867  0.139929   -0.115799     0.208342 
H  4.33006    5.08163  -1.04175    0.0332989  -0.144291     0.107016 
H  1.84356    4.29764  -4.38631   -0.128252    0.000281168 -0.242593 
H  1.26014    2.06239  -3.43504    0.00111188  0.112293    -0.0458588
H  1.63498   -1.32256  -0.780887  -0.113933   -0.138865    -0.014044 
H  0.885191  -3.48076  -0.0726651 -0.243795    0.0374628    0.177058 
36
Energy=-232.718617038 Properties=species:S:1:pos:R:3:forces:R:3
C  4.21144   3.80451   -3.32843  -0.104171   0.194767   -0.63094   
N  3.57308   3.78922   -2.05098  -0.587622   0.278752    0.0402705 
C  3.63585   4.95848   -1.20459   0.0605139 -0.600218    0.511891  
C  3.02329   2.61518   -1.59098   0.0884184  0.00270092  0.543517  
C  2.35298   1.72393   -2.42811   0.0569979 -0.0933327  -0.193222  
C  1.81029   0.552048  -1.95365  -0.247094  -0.614181    0.672333  
C  1.89237   0.205748  -0.598939 -0.649255   1.88647     1.25708   
C  1.19316  -0.812213   0.191033 -0.758476  -1.95701    -1.16419   
C  0.114469 -0.872446   0.991629 -0.773992   1.65169    -0.240428  
C -0.743884 -1.95666    1.4775    1.98371   -1.32462    -0.299183  
C -1.35984  -2.01173    2.73686   0.453509   0.263267   -0.597196  
C -1.83858  -3.20697    3.21073  -0.514397  -0.27394     0.0551397 
C -1.75369  -4.35467    2.43119   0.124882   0.374139   -0.0470442 
N -2.24778  -5.58127    2.95752  -0.0567019 -1.16903     0.254365  
O -3.42161  -5.64753    3.25635  -0.0221669  0.3238      0.0747828 
O -1.47248  -6.51733    3.07231  -0.0670506  0.484242   -0.245339  
C -1.17603  -4.32182    1.17133   0.0648111  0.0300711   0.072583  
C -0.65676  -3.13259    0.711836 -0.277389   0.0279461   0.0996423 
C  2.55748   1.10057    0.2405    0.374934   0.498812   -0.320905  
C  3.11305   2.26626   -0.234218  0.337081   0.0759887   0.118246  
H  4.42791   4.82788   -3.62859  -0.0627695  0.0888776   0.00810284
H  3.60484   3.35046   -4.1399    0.259127   0.193541    0.534956  
H  5.15789   3.28145   -3.25874   0.39711   -0.301328   -0.21983   
H  2.69514   5.05669   -0.655487  0.0401636 -0.0788737   0.0437946 
H  4.45601   4.91396   -0.460126 -0.146623   0.0524924  -0.303283  
H  3.74843   5.84356   -1.80413   0.167447   0.291917   -0.294971  
H  2.19366   1.95778   -3.47206   0.150642  -0.0284233   0.0645893 
H  1.29604  -0.0905977 -2.64622  -0.177588  -0.154281   -0.0415514 
H  1.65916  -1.72659   -0.127478 -0.106744  -1.11895     0.27709   
H -0.393838  0.0385259  1.27072   0.357146   0.804446   -0.0163237 
H -1.38617  -1.13468    3.3506   -0.0292374  0.259434    0.178326  
H -2.28612  -3.30295    4.19077   0.0196574  0.184732   -0.0209145 
H -1.10461  -5.22634    0.600775  0.0151196 -0.212323   -0.179701  
H -0.167329 -3.07267   -0.25061  -0.0965258 -0.134367    0.0887162 
H  2.6923    0.847996   1.27775  -0.130835   0.020831    0.176878  
H  3.66532   2.87899    0.471588 -0.142635   0.071962   -0.257284  
36
Energy=-233.157132628 Properties=species:S:1:pos:R:3:forces:R:3
C  3.23363   3.98018    3.87887    0.314169   0.187552   0.375444 
N  2.39621   3.91216    2.72392   -0.522479  -0.144699  -0.226801 
C  1.62471   5.07529    2.35067   -0.632876  -0.58291    0.110406 
C  2.22848   2.71286    2.07143   -0.568507   0.199021  -0.0586684
C  3.2735    1.80813    1.88744    0.241677  -0.179039   0.046814 
C  3.08968   0.611052   1.23465   -0.397486  -0.792108  -0.490044 
C  1.84265   0.250848   0.708276  -2.43461    0.956361  -1.2126   
C  1.31504  -0.810305  -0.173502   2.77121   -0.911362   0.784668 
C  0.323936 -1.02708   -1.05604    1.03606    0.997284   0.61945  
C  0.204878 -2.22784   -1.84456   -0.626377  -0.243065  -0.0548086
C  1.25844  -3.03688   -2.2961    -0.347569   0.394705   0.120434 
C  0.992154 -4.12518   -3.08795    0.118726  -0.218608  -0.222368 
C -0.319546 -4.45372   -3.40986    0.160002  -0.0138124  0.0387226
N -0.563712 -5.58397   -4.23971    0.100299  -0.34464   -0.559198 
O -1.58687  -6.21263   -4.06792   -0.275434   0.0538066  0.149031 
O  0.257096 -5.86054   -5.10009    0.0448998  0.173352   0.341331 
C -1.38092  -3.6879    -2.95269    0.0168819  0.195295   0.103781 
C -1.11305  -2.57116   -2.19362    0.153155  -0.0751297 -0.101105 
C  0.797942  1.15892    0.886443   0.0412285  1.27731    0.85997  
C  0.976132  2.35028    1.55107   -0.434204   0.0102162  0.0225538
H  3.48351   2.98098    4.23012   -0.111706  -0.0830517 -0.0257687
H  2.78529   4.52261    4.73757   -0.0254693 -0.141329  -0.617928 
H  4.16122   4.46532    3.59884    0.476108   0.364544   0.222344 
H  1.18081   4.91355    1.36432    0.0898764 -0.0173649  0.142016 
H  0.799581  5.29109    3.05882    0.323558  -0.0588844 -0.121771 
H  2.26231   5.93742    2.27535    0.383483   0.418027   0.144763 
H  4.27778   2.04917    2.20874   -0.111386   0.0347084  0.131212 
H  3.93651  -0.0413214  1.11468    0.144229  -0.174172  -0.108767 
H  2.04975  -1.57804   -0.0139047  0.0642254 -1.25074   -0.578468 
H -0.385901 -0.240408  -1.26441   -0.237821  -0.0828954  0.0484737
H  2.26917  -2.75689   -2.08017    0.258682   0.0141115  0.143114 
H  1.77553  -4.75382   -3.48934    0.0584118  0.0937751  0.0725538
H -2.38084  -3.95204   -3.23408   -0.258413  -0.0919415 -0.0199384
H -1.91043  -1.9283    -1.84669   -0.0425733 -0.131336  -0.0792806
H -0.189368  0.89835    0.547067  -0.0405455  0.0847948 -0.0332393
H  0.100133  2.974      1.70008    0.270573   0.0822188  0.0336786
36
Energy=-232.84734914 Properties=species:S:1:pos:R:3:forces:R:3
C  6.79019   -0.772988   1.27254    0.37446   -0.517902    0.201783  
N  6.08313   -0.384569   0.0940282 -0.533105  -0.637612   -0.532417  
C  6.7778     0.220257  -1.01944    0.362745  -0.417009    0.19085   
C  4.71035   -0.471123   0.0791008 -0.169253   0.41136    -0.303105  
C  4.02004   -1.52383    0.678865  -0.0967703 -0.238684   -0.0354117 
C  2.64622   -1.59541    0.657718  -0.903342   0.17119    -0.378548  
C  1.87435   -0.618313   0.0163106  0.45123    1.78739     0.290865  
C  0.440882  -0.364951  -0.150212  -1.05075   -1.56599     0.618425  
C -0.414634   0.58574    0.265047   0.767535   1.85991    -0.414331  
C -1.83542    0.81599   -0.0282364  0.211882  -2.16672     0.077635  
C -2.65585    1.89747    0.32634    0.818915  -0.513867    0.11465   
C -4.01993    1.77435    0.245958  -0.402619   0.129581   -0.30177   
C -4.59104    0.597813  -0.224918   0.197409   0.193823   -0.0368515 
N -6.00888    0.491542  -0.289515  -0.897629   0.275304   -0.0802506 
O -6.52942   -0.493569   0.190233   0.175309  -0.283774   -0.044895  
O -6.64044    1.40005   -0.805467   0.460937  -0.0766964   0.180446  
C -3.80232   -0.475578  -0.609315   0.158412  -0.0843173   0.12676   
C -2.43511   -0.369217  -0.488997  -0.636747   0.225799   -0.268634  
C  2.56508    0.432084  -0.589747   0.793948   0.162985    0.294819  
C  3.93812    0.513042  -0.557837   0.165633   0.164136   -0.199723  
H  7.78359   -1.13261    1.01165    0.141718  -0.114262   -0.0610363 
H  6.29494   -1.58084    1.85109    0.166188   0.617057   -0.470196  
H  6.91778    0.092968   1.91133    0.0557189  0.262003    0.491747  
H  7.84662    0.0181047 -0.906123  -0.0980409 -0.0436983  -0.0441801 
H  6.464     -0.175929  -2.00608   -0.098888   0.078888    0.613728  
H  6.65292    1.28786   -1.0097    -0.0311051  0.681598   -0.16556   
H  4.55302   -2.34745    1.13436   -0.0047846  0.131428    0.0440917 
H  2.17069   -2.43729    1.12909   -0.188405  -0.100977    0.114066  
H  0.0551489 -1.22774   -0.661576  -0.608195  -0.343437   -0.31557   
H -0.0311186  1.48214    0.729288   0.618604  -0.00212671  0.443709  
H -2.21368    2.78654    0.727128   0.128595   0.299294    0.0808531 
H -4.69084    2.56844    0.544755   0.160559   0.0748873  -0.0114622 
H -4.27014   -1.37833   -0.948395  -0.116934  -0.235494   -0.105258  
H -1.78676   -1.19586   -0.745415  -0.396562   0.0458025   0.00035354
H  2.00993    1.23324   -1.04562   -0.0573109  0.0619897  -0.129342  
H  4.39621    1.39215   -1.00048    0.0806457 -0.29185     0.0137586 
36
Energy=-233.315275073 Properties=species:S:1:pos:R:3:forces:R:3
C  4.16497    -0.965973 -4.7998   -0.219814  -0.335586  -0.556427 
N  3.53981     0.22124  -4.3107   -0.424627   0.429285   0.167635 
C  3.61142     1.4475   -5.07177   0.577775  -0.495828  -0.445522 
C  2.96522     0.216247 -3.06088  -0.0152445  0.513571   0.0849143
C  2.26527    -0.882264 -2.5631   -0.0562201 -0.392234  -0.0394915
C  1.69796    -0.873178 -1.3097   -0.127416   0.323891   0.110463 
C  1.78382     0.250521 -0.477929 -0.53491    0.103994  -0.922739 
C  1.08935     0.383352  0.774566  0.0994916 -0.879442   0.67103  
C -0.00283208 -0.2779    1.19652   1.86759   -0.449719  -0.515916 
C -0.433796   -0.301349  2.57941  -1.3205     0.487514   0.526228 
C  0.221954   -0.801043  3.71463  -0.214444   0.161584  -1.05177  
C -0.413953   -0.789888  4.9303   -0.294366   0.115324   0.574606 
C -1.68818    -0.24752   5.04991   0.380137   0.0461277 -0.522286 
N -2.33174    -0.258652  6.31932  -0.370772   0.245077   1.3835   
O -3.12689    -1.14611   6.54679   0.0205211 -0.0157589 -0.290159 
O -2.04628     0.609906  7.12839   0.0872796 -0.270094  -0.584587 
C -2.3469      0.279216  3.94961  -0.0156568 -0.206118   0.0697703
C -1.72768     0.230082  2.72112   0.212553  -0.143691   0.242088 
C  2.47868     1.3526   -0.978262  0.342619  -0.147817  -0.0878033
C  3.05871     1.34072  -2.22576   0.136247   0.122485   0.204887 
H  5.02158    -0.717173 -5.42315   0.0701606  0.160865  -0.0952203
H  3.49388    -1.60467  -5.41161   0.137295   0.21845    0.214351 
H  4.53367    -1.54254  -3.95966  -0.0177989 -0.222227   0.147676 
H  4.66125     1.64825  -5.30338   0.104848   0.123213  -0.184234 
H  3.06023     1.39343  -6.03206   0.103846  -0.162359   0.427346 
H  3.24657     2.28116  -4.49962  -0.321518   0.137205   0.0905767
H  2.10224    -1.75887  -3.17537   0.232779   0.0332067 -0.0540904
H  1.16154    -1.74713  -0.984811 -0.0910081 -0.0888569  0.125456 
H  1.62494     1.00436   1.46896  -0.0966403  0.354174   0.35903  
H -0.514348   -0.947884  0.521533 -0.206721   0.105965  -0.0563843
H  1.18616    -1.25497   3.61047   0.314775  -0.0294794 -0.0221962
H  0.0386656  -1.19903   5.82344   0.154665  -0.0133348 -0.132326 
H -3.33744     0.671547  4.06666  -0.242439   0.156314  -0.0135781
H -2.2216      0.598755  1.83255  -0.0498946  0.0253302  0.143605 
H  2.61669     2.21641  -0.351644 -0.105014   0.186601   0.0838791
H  3.63251     2.21502  -2.51721  -0.117578  -0.19763   -0.0523188
36
Energy=-233.081991559 Properties=species:S:1:pos:R:3:forces:R:3
C -2.04325   3.30088   -3.5061   -0.351027    0.547216   0.175277   
N -0.700333  2.81802   -3.56111   0.421075    0.357799   0.0440715  
C  0.135449  3.15205   -4.69133   0.267252   -0.685593   0.185669   
C -0.266479  1.93187   -2.60261   0.356468   -0.31808   -0.25863    
C -0.642137  2.03414   -1.26363  -0.272694    0.114654   0.127593   
C -0.20181   1.13848   -0.316608  0.539139   -0.321715   0.0721098  
C  0.660724  0.0870312 -0.651864  0.661272    1.45587   -0.465587   
C  1.37391  -0.76873    0.274195 -0.234988   -0.821367   1.9017     
C  2.15526  -0.488543   1.3321   -0.520035    1.39986   -0.667317   
C  2.69176  -1.2651     2.44024  -0.330785   -1.96377   -0.314239   
C  4.00317  -1.76358    2.4274   -0.627571    0.167012  -0.0104643  
C  4.37554  -2.72796    3.32943   0.294054   -0.277493   0.349048   
C  3.47174  -3.18269    4.28257  -0.066454    0.225183  -0.13951    
N  3.87893  -4.19483    5.19661   0.184133   -0.438644   0.84943    
O  4.49597  -5.14318    4.75903   0.130223    0.0480357 -0.246903   
O  3.60429  -4.06083    6.37859  -0.195194    0.165667  -0.481586   
C  2.17859  -2.68577    4.33572   0.143508    0.198308   0.0284509  
C  1.79035  -1.74927    3.40444   0.162326    0.354207  -0.292744   
C  1.04221  -0.0118974 -1.99068  -0.389147   -0.0339592 -0.108979   
C  0.592021  0.874294  -2.9419   -0.059204   -0.136222  -0.211745   
H -2.22064   4.01454   -4.30826   0.0722086   0.0511893 -0.0158523  
H -2.29747   3.81337   -2.55461   0.213272   -0.285705  -0.406481   
H -2.72498   2.47185   -3.65494  -0.448161   -0.230783   0.0955127  
H  1.14436   3.38186   -4.33723   0.0345127  -0.0948605  0.000313666
H  0.218316  2.33058   -5.43106  -0.148513    0.291142   0.168686   
H -0.238865  4.03326   -5.18003  -0.256868    0.261264  -0.204263   
H -1.25206   2.85905   -0.920966 -0.0967077  -0.103916  -0.143001   
H -0.517826  1.2751     0.702493  0.0437837  -0.0492129  0.212082   
H  1.04199  -1.77949    0.122906  0.341218   -0.741635   0.0914535  
H  2.44702   0.53339    1.52359  -0.0968512   0.634586  -0.454822   
H  4.68335  -1.44077    1.666     0.197312    0.132299  -0.167799   
H  5.36388  -3.16747    3.33109   0.00785642  0.0878272 -0.114165   
H  1.49622  -3.07       5.06753  -0.180329   -0.0445484  0.191682   
H  0.780674 -1.36223    3.39027   0.0198728  -0.122833   0.0263599  
H  1.65893  -0.836679  -2.30252   0.237902   -0.0673471  0.0141798  
H  0.886637  0.693433  -3.97103  -0.0528605   0.245555   0.170464   
36
Energy=-233.181682596 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72368   1.3888      0.373819   0.499492   -0.0823573   0.388584 
N  6.08024   0.367228   -0.388993  -0.114131   -0.537068    0.110298 
C  6.81888  -0.349812   -1.40299    0.438554    0.779229   -0.0235943
C  4.73195   0.148765   -0.225788  -0.146344   -0.230714   -0.444943 
C  4.10697   0.221735    1.0186     0.117588   -0.0536332   0.293166 
C  2.75661   0.00299585  1.16569   -0.635578   -0.0594575  -0.353365 
C  1.94607  -0.32017     0.07002    0.900329    0.797949   -0.362809 
C  0.513443 -0.499625    0.0230777 -1.69759     0.116777    1.12608  
C -0.457652  0.371861    0.348111   1.46963     0.473908    0.145278 
C -1.89873   0.254634    0.432648  -0.943873   -1.36758    -0.717858 
C -2.4943   -0.496005    1.45747    0.277935    0.192919   -0.635516 
C -3.83087  -0.798965    1.39312   -0.653579   -0.0859366   0.075199 
C -4.60595  -0.330054    0.338845   0.526479    0.179391    0.0783749
N -5.98708  -0.670004    0.287637  -1.34847    -0.00104124  0.11724  
O -6.28125  -1.82251     0.0494125  0.265973   -0.0585033   0.0458537
O -6.81355   0.203239    0.499447   0.610637   -0.126465   -0.171477 
C -4.04845   0.438092   -0.671676  -0.00566019 -0.00303325  0.219616 
C -2.69899   0.707074   -0.631085   0.509677    0.115712    0.419283 
C  2.5723   -0.399735   -1.17467    0.334936    0.0507874   0.0908883
C  3.9199   -0.167703   -1.32625    0.0613104  -0.0270063  -0.20614  
H  7.42756   1.94214    -0.244742   0.120467    0.0103755  -0.192301 
H  7.29238   1.00357     1.24605   -0.221505    0.0316186  -0.241885 
H  5.97645   2.09257     0.721053  -0.101304    0.0918645   0.168488 
H  6.94472   0.304973   -2.26989    0.243077    0.0209955  -0.264563 
H  7.82905  -0.654634   -1.06311   -0.554231    0.187006    0.100368 
H  6.27932  -1.21803    -1.73545   -0.201773   -0.378127    0.114746 
H  4.68153   0.401034    1.91728    0.0922053   0.117509   -0.133324 
H  2.33331   0.0633531   2.15274   -0.189711    0.00770026  0.119092 
H  0.243937 -1.50067    -0.259719  -0.365685   -0.341976   -0.180861 
H -0.200477  1.39499     0.578798   0.605761    0.261282    0.112688 
H -1.88576  -0.889611    2.24573    0.152395   -0.0394674   0.232683 
H -4.32278  -1.40638     2.1408     0.158973    0.00709344  0.0728277
H -4.6652    0.768289   -1.4837    -0.0991909   0.141468   -0.209842 
H -2.21933   1.27328    -1.41771   -0.103183   -0.0584768  -0.0282104
H  1.97825  -0.590528   -2.05135   -0.107668   -0.108804   -0.111668 
H  4.31928  -0.189982   -2.33551    0.10406    -0.0239396   0.247605 
36
Energy=-233.055732252 Properties=species:S:1:pos:R:3:forces:R:3
C  3.01599   -1.45215  -5.37874  -0.292318   -0.245333   -0.508125 
N  2.75395   -0.25901  -4.63895  -0.448457    0.141638   -0.138426 
C  2.95962    1.0301   -5.25838   0.742054   -0.357021   -0.301755 
C  2.41196   -0.349394 -3.30963   0.158859    0.512142    0.211239 
C  1.58594   -1.35863  -2.81607   0.0149333  -0.258838   -0.1213   
C  1.25459   -1.43731  -1.48305   0.00370067  0.323437    0.893438 
C  1.72065   -0.494126 -0.55833  -0.401198    1.94747    -1.05187  
C  1.3081    -0.20731   0.817353 -0.793389   -1.77558     0.636436 
C  0.433189   0.610912  1.42826   0.545811   -1.35269    -1.67259  
C  0.0206108  0.446084  2.80238   0.0788774   0.877397    0.880293 
C -0.328779  -0.742219  3.46139   0.168797    0.541599   -0.612907 
C -0.755584  -0.699744  4.76461  -0.238506   -0.0501822   0.395687 
C -0.803211   0.509979  5.44756   0.0746776  -0.173309   -0.254677 
N -1.25838    0.522386  6.79604  -0.589472   -0.0619822   0.772382 
O -0.629348   1.16599   7.60946   0.166796    0.191909   -0.146305 
O -2.2718    -0.100031  7.0718    0.385028   -0.0310286  -0.350696 
C -0.435763   1.69496   4.82884   0.00437057 -0.0194733  -0.0628661
C -0.0481173  1.65994   3.5084   -0.110294   -0.243659    0.0697882
C  2.54211    0.519932 -1.05294   0.248842   -0.130997   -0.606008 
C  2.88608    0.592562 -2.38306   0.341895    0.0763932  -0.0764461
H  3.82318   -1.29076  -6.09052   0.106659    0.128706   -0.0728174
H  2.14268   -1.81978  -5.95736   0.183629    0.126163    0.220025 
H  3.33925   -2.22764  -4.6944   -0.03703    -0.235438    0.0980014
H  3.96778    1.37866  -5.01712   0.228103    0.226907   -0.184894 
H  2.87305    0.991768 -6.36288  -0.0971687  -0.224862    0.655754 
H  2.27002    1.75932  -4.87346  -0.446099    0.202551    0.138445 
H  1.1362    -2.08185  -3.48285   0.201669    0.00450204 -0.0544868
H  0.605042  -2.23303  -1.16366  -0.167162   -0.0711258   0.149387 
H  1.77349   -0.992135  1.38494   0.00422393 -0.228183    1.09882  
H -0.081449   1.3662    0.853088  0.0713765   0.187398    0.0270301
H -0.329969  -1.66581   2.91956   0.123275   -0.264622   -0.129049 
H -1.07068   -1.58576   5.29908   0.0382481  -0.0499722  -0.141777 
H -0.502709   2.61607   5.37277   0.0477862   0.238937    0.143936 
H  0.213005   2.56641   2.97966  -0.0351085   0.0020199   0.152316 
H  2.96744    1.23327  -0.368762 -0.0745872   0.187542    0.0959296
H  3.57731    1.3763   -2.67726  -0.208822   -0.142405   -0.151914 
36
Energy=-233.485174912 Properties=species:S:1:pos:R:3:forces:R:3
C  1.66205  -5.63637   1.15401   -0.356141  -0.216454   -0.185435  
N  2.17795  -4.76067   0.129665   0.315223  -1.48905    -0.0222507 
C  3.2375   -5.28882  -0.737946  -1.34534   -0.771411    0.823691  
C  1.98042  -3.42677   0.156621   0.173257   1.56923    -0.231745  
C  0.698977 -2.84896   0.162055   0.30003    0.103677   -0.140692  
C  0.501658 -1.50475  -0.0315296  0.229666   0.180284    0.264034  
C  1.60201  -0.621215 -0.0988094 -1.14747   -0.270147    0.158644  
C  1.40153   0.801402 -0.120929   0.385466  -0.0228312   0.21548   
C  0.284987  1.51629  -0.339202   0.16734    0.0786378  -0.442515  
C  0.183161  2.95093  -0.311233   0.919489   0.026683    0.544249  
C  1.26283   3.72318   0.189006  -1.56453    0.50494    -0.650247  
C  1.11074   5.08889   0.249307   0.922614   0.102273    0.631915  
C -0.077992  5.6878   -0.104514  -1.05353   -0.220649   -0.0438435 
N -0.260087  7.07518   0.0680704 -1.12485    0.683878   -0.0941781 
O  0.738177  7.72355   0.303335   0.0789548  0.551546    0.100023  
O -1.40516   7.55202  -0.0252673  1.47517   -0.625252    0.0927326 
C -1.16231   4.92295  -0.531375  -0.0023021  0.469477   -0.0730928 
C -1.01152   3.58669  -0.678925  -0.0780175 -1.56244    -0.295569  
C  2.87816  -1.18138   0.0100118 -0.106174   0.673004   -0.555007  
C  3.0707   -2.53732   0.0583765 -0.0854798  0.335403    0.428902  
H  2.50931  -6.12305   1.61509    0.297367  -0.312966    0.351654  
H  0.99683  -6.42687   0.776203   0.110288   0.162684   -0.229503  
H  1.1097   -5.11566   1.93744    0.109691   0.282842   -0.246038  
H  3.72874  -4.46226  -1.12804    1.31885    1.29361    -0.541745  
H  3.91465  -5.98119  -0.216416  -0.274193   0.222272   -0.206697  
H  2.7787   -5.74619  -1.6202    -0.088396  -0.569367    0.24804   
H -0.159472 -3.46619   0.25398   -0.457814  -0.565138    0.0686941 
H -0.522315 -1.13732  -0.0694132  0.362283   0.00409709 -0.00514684
H  2.28035   1.35006   0.151802   0.478143   0.137896   -0.0121571 
H -0.585346  1.01577  -0.680291  -0.72427   -0.41047    -0.119159  
H  2.13607   3.2374    0.514148   0.796246  -0.172208    0.306933  
H  1.86155   5.74966   0.681819   0.0694894 -0.306696   -0.238091  
H -2.09239   5.41102  -0.712577  -0.39829    0.240516   -0.235203  
H -1.79038   2.92111  -1.0791     0.154876   0.603367    0.288944  
H  3.70404  -0.476002 -0.0735093  0.046733  -0.381089    0.236561  
H  4.08683  -2.86371   0.191567   0.095618  -0.330143   -0.192182  
36
Energy=-232.927575496 Properties=species:S:1:pos:R:3:forces:R:3
C  0.130073  -2.86812  -4.84812   0.422853   0.082492   -0.275247 
N  0.694019  -3.26546  -3.58059   0.424476  -0.966114   -1.73844  
C  0.802062  -4.70561  -3.31541   0.717239   1.08651     0.0246961
C  0.817392  -2.4022   -2.5517    0.119723   0.695452    1.63459  
C  1.57454   -1.22101  -2.63829   0.0150791 -0.319964    0.211606 
C  1.87695   -0.46324  -1.53481  -0.604803  -0.014905   -0.0655713
C  1.30847   -0.768571 -0.278016  0.336804   1.35625    -1.92345  
C  1.44906    0.242055  0.745606 -0.381988  -0.664785    1.08172  
C  1.54367    1.58188   0.781291 -0.332766  -1.92289    -0.187043 
C  1.57809    2.2908    2.04282  -0.300352   0.742195    0.451178 
C  0.522513   2.33634   2.98938   1.75082    0.268126   -0.659696 
C  0.66752    3.15622   4.08423  -0.851337   0.0266874   0.454016 
C  1.77648    3.96028   4.22796   0.620167   0.396925   -0.803192 
N  1.86203    4.87847   5.29444   0.702851   1.3302      0.279412 
O  1.23216    4.60196   6.29397  -0.0658627  0.23961     0.313676 
O  2.55915    5.89987   5.16003  -0.900889  -1.47979     0.130979 
C  2.7825     3.96643   3.26316   0.0754964  0.327143    0.602381 
C  2.70347    3.10856   2.22014   0.0658152 -0.757737   -1.11003  
C  0.46212   -1.87927  -0.213006  0.868071   0.404964    1.098    
C  0.280057  -2.7131   -1.28518  -0.152852   0.339342   -0.119939 
H  0.127228  -3.74437  -5.48015  -0.0434542 -0.146956   -0.285433 
H  0.712125  -2.09246  -5.36746   0.0643007 -0.101429    0.279392 
H -0.894114  -2.49751  -4.78745  -0.167582   0.00855067  0.295824 
H -0.0913946 -4.9518   -2.84871  -1.98846   -1.30867     0.524505 
H  0.997304  -5.31299  -4.21145  -0.0153042  0.509695    0.388282 
H  1.54779   -4.87386  -2.53206   0.381976   0.0874133  -0.437232 
H  1.98766   -0.924294 -3.56976   0.218225   0.0248541  -0.696172 
H  2.51411    0.408799 -1.67093  -0.171972  -0.236       0.218469 
H  1.41931   -0.265018  1.68886  -0.221294   0.0679692   0.945937 
H  1.64777    2.11262  -0.130753  0.0738746  0.610956   -0.488455 
H -0.342247   1.76263   2.82418  -0.808542  -0.518166   -0.0847889
H -0.120253   3.30256   4.82274   0.0926167 -0.347119   -0.175504 
H  3.58204    4.66423   3.36276   0.470744   0.232243    0.135    
H  3.48674    2.99664   1.45612  -0.302605   0.39338     0.509803 
H  0.0631802 -2.10238   0.775776 -0.254678  -0.0899222  -0.351344 
H -0.428933  -3.50989  -1.14638   0.14361   -0.356498   -0.177929 
36
Energy=-232.459035865 Properties=species:S:1:pos:R:3:forces:R:3
C -1.76459  -0.345966   4.95067   0.191748  -0.418756  -0.239227  
N -0.77226   0.57335    4.44719  -0.768851   0.170268   2.66909   
C -0.710281  1.87946    5.11499   0.730656  -0.925344  -0.258834  
C -0.164659  0.422076   3.25263   0.747422   0.28086   -1.61031   
C  0.604176 -0.709584   2.92979   0.151745   0.588237   0.147327  
C  1.39465  -0.761691   1.80918  -0.314629   0.152236  -0.408449  
C  1.35074   0.276686   0.852219 -2.02025   -2.06929    0.272615  
C  1.84074  -0.0638829 -0.488737  1.35495    1.0863    -0.937109  
C  1.43661  -0.619957  -1.64322  -0.983292  -0.24507    1.29202   
C  2.08024  -0.715924  -2.93382   2.11775    0.473362   0.488447  
C  3.48584  -0.89992   -2.88157  -1.10364    0.264467  -1.44655   
C  4.18559  -0.894146  -4.06573   1.06031    0.0764775  0.383412  
C  3.55181  -0.652594  -5.26446  -0.370567   0.30674    0.154275  
N  4.29592  -0.536279  -6.45632   1.55292   -0.228094  -0.323844  
O  3.66448  -0.284882  -7.46149   0.285493   0.0468879 -0.411595  
O  5.52901  -0.695608  -6.41932  -1.69375    0.216079  -0.0204173 
C  2.181    -0.403894  -5.30871   0.38857   -0.211206  -0.447247  
C  1.45696  -0.486596  -4.16897  -1.28452   -0.252468   1.68012   
C  0.498761  1.35298    1.11664   1.18053   -0.036714  -0.778001  
C -0.17683   1.46547    2.30361  -0.113418  -0.305499   0.0848333 
H -1.40788  -1.3342     4.69881  -0.100858  -0.509687  -0.00700466
H -2.76415  -0.235817   4.5047    0.0993535  0.265664  -0.146204  
H -1.90245  -0.306871   6.03208   0.315793   0.246553  -0.0550312 
H -1.26221   2.51238    4.50551  -1.57221    1.75866   -0.540528  
H -1.07068   1.86579    6.15415   0.235488  -0.221416  -0.588075  
H  0.305573  2.27919    5.03555   0.143973  -0.339337   0.430772  
H  0.636014 -1.53532    3.59575  -0.0445735 -0.457171   0.547767  
H  2.00458  -1.64972    1.65312  -0.137096   0.275478  -0.157732  
H  2.79091   0.430914  -0.497908  1.00983    0.329132  -0.776985  
H  0.535948 -1.17943   -1.65474  -1.25034   -0.114211   0.222356  
H  3.95539  -1.01722   -1.94882   0.485636  -0.180173   0.754197  
H  5.27228  -0.960512  -4.11157  -0.224269  -0.225189   0.201825  
H  1.74017  -0.134502  -6.24102  -0.276368  -0.0100031 -0.423331  
H  0.36326  -0.377882  -4.12676   0.570002   0.151268  -0.321017  
H  0.509879  2.14831    0.372361 -0.410813  -0.121203   0.194613  
H -0.843898  2.30499    2.38748   0.0472843  0.182156   0.373809  
36
Energy=-232.468218185 Properties=species:S:1:pos:R:3:forces:R:3
C -3.1477   -3.8158    1.18399    0.41901    -0.154584  -0.196724 
N -2.61444  -2.56221   1.66071   -2.13582    -1.13119    1.07424  
C -3.46928  -1.81326   2.58964    0.599027   -1.23709    0.0786447
C -1.58599  -1.92195   1.06794    1.10167     1.29587   -0.63905  
C -0.315156 -2.50353   0.917186  -0.428468    0.476016   0.207661 
C  0.77879  -1.77786   0.517181   0.512432    0.952236  -0.867505 
C  0.634662 -0.436641  0.0973144 -1.32166    -0.165107   0.109849 
C  1.58407   0.431495 -0.586808   1.83585    -0.532016   0.45784  
C  2.52908   1.19452  -0.0122584  0.48803    -1.14661   -0.406677 
C  3.78752   1.56162  -0.689595  -0.59734     1.45779    0.501945 
C  5.01682   1.76791  -0.0124137 -1.3042      0.0590567 -1.34787  
C  6.01875   2.43736  -0.675671   0.805942    0.0232692  0.443413 
C  5.81593   2.95072  -1.93753   -0.569079   -0.208927  -0.0397728
N  6.81097   3.73171  -2.56021    1.89832    -0.0646474 -0.442725 
O  6.46368   4.82116  -2.96611    0.117231    0.0522488 -0.21878  
O  7.96373   3.27561  -2.66212   -1.71727     0.591508   0.352484 
C  4.58525   2.80746  -2.57616    0.694084    0.205272  -0.391129 
C  3.61161   2.08167  -1.98004   -0.896584   -0.939775   0.27095  
C -0.651034  0.110603  0.138552   0.495594    0.196483   0.442353 
C -1.71096  -0.573361  0.674026  -0.00742629 -0.261614  -0.41727  
H -2.55042  -4.09015   0.326506   0.12682    -0.282932  -0.315262 
H -4.19639  -3.77961   0.85372    0.143931    0.39963    0.121886 
H -3.08012  -4.62669   1.91054    0.0836232   0.0318309  0.282425 
H -3.45196  -0.83188   2.25309   -0.698882    1.87455   -0.502069 
H -4.48814  -2.22086   2.66524    0.568052    0.114932  -0.0703418
H -2.97582  -1.75175   3.56472   -0.208827   -0.51717    0.246454 
H -0.164597 -3.52124   1.17784   -0.0403597  -0.658415   0.226722 
H  1.74194  -2.28342   0.475861  -0.139787    0.28964   -0.059869 
H  1.6853    0.247153 -1.63729    0.00209147 -0.335576  -0.499472 
H  2.42381   1.45773   1.00949    0.229775   -0.0850204  0.84448  
H  5.12498   1.42376   0.974551   0.168509   -0.256884   0.92255  
H  6.96764   2.69755  -0.207373  -0.202805   -0.391858   0.0666516
H  4.43624   3.29243  -3.51355   -0.0667824   0.137757  -0.515002 
H  2.6402    1.85804  -2.44492    0.640684    0.547276   0.0235714
H -0.721946  1.1542   -0.165568  -0.364332   -0.306786  -0.0349881
H -2.66639  -0.08327   0.612731  -0.231031   -0.0291597  0.290387 
36
Energy=-232.482930403 Properties=species:S:1:pos:R:3:forces:R:3
C  6.96098    0.283358  -0.460449   0.204529   -0.324588   -0.198867  
N  5.89448   -0.132963  -1.33883    0.381978   -0.211788   -0.538686  
C  6.11778   -0.175851  -2.79044    0.0501486   1.85354     1.11372   
C  4.60868   -0.1864    -0.935231  -1.88141    -0.0223417   0.295552  
C  4.18345   -0.983536   0.141684  -0.144964   -0.0411794  -0.568324  
C  2.85564   -1.20507    0.408444  -0.480606    0.339905   -0.00458969
C  1.85511   -0.513642  -0.31045    0.865622    1.8981      1.81979   
C  0.52515   -0.340719   0.316232  -0.439032   -1.18533    -1.45682   
C -0.321973   0.615972   0.731547   1.60435    -1.32159    -1.22081   
C -1.72348    0.32226    0.946878  -0.892876    0.296758    0.165065  
C -2.65693   -0.0292333 -0.0618035  0.699463    0.277224    1.75681   
C -3.98021   -0.152003   0.292858  -0.515054   -0.0715929  -0.808462  
C -4.40026    0.120702   1.57588    0.50024     0.670246    0.705381  
N -5.77232    0.101206   1.89965   -0.928978    0.625584    1.05967   
O -6.48236   -0.581808   1.19141   -0.40234    -0.00587731  0.0162752 
O -6.17569    0.768979   2.86849    0.64684    -0.954477   -1.31297   
C -3.49299    0.532438   2.55071   -0.663666   -0.162247    0.174539  
C -2.17506    0.580228   2.24925    1.30471     0.113609   -0.138436  
C  2.28009    0.368154  -1.30846   -0.802065   -0.499154    0.0195615 
C  3.59899    0.475105  -1.66489    0.0377062   0.0725847   0.227276  
H  7.39262    1.17879   -0.883735   0.366371    0.509336   -0.0680747 
H  7.77173   -0.452949  -0.357134  -0.203551   -0.117113   -0.204254  
H  6.62742    0.519972   0.550859  -0.36616    -0.125101   -0.246753  
H  6.78665   -0.95217   -2.95361    0.988979   -1.87705    -0.596876  
H  5.20768   -0.260607  -3.40237    0.485403    0.0087954   0.605265  
H  6.70257    0.714708  -3.04139   -0.329982    0.389792   -0.455019  
H  4.89884   -1.48994    0.740112   0.599731   -0.276889    0.287046  
H  2.60245   -1.87807    1.22571   -0.13355     0.250776   -0.177892  
H  0.115709  -1.32094    0.177498  -1.0273     -0.674862    0.380151  
H  0.0611552  1.58058    0.948546   0.00091557  0.774986    0.135027  
H -2.32138   -0.168477  -1.04783    0.248763   -0.169502   -0.920716  
H -4.77079   -0.351639  -0.429999   0.367137   -0.166144   -0.00278047
H -3.86556    0.819066   3.50734   -0.171356   -0.0122145   0.515591  
H -1.38684    0.822589   2.97708   -0.685342    0.0281929  -0.192113  
H  1.48284    0.86354   -1.86127    0.394935    0.24255     0.121818  
H  3.82645    1.21758   -2.40907    0.320408   -0.132943   -0.286103  
36
Energy=-232.514120887 Properties=species:S:1:pos:R:3:forces:R:3
C  4.65624  -4.43787   1.32267   -0.321187   0.123979   0.129269 
N  4.38466  -3.68466   0.121778   1.83299   -1.41666   -0.251396 
C  5.41703  -3.69388  -0.921891   0.150356  -0.722368   1.86033  
C  3.44357  -2.72126   0.0493894 -1.02979    1.5941    -0.232966 
C  2.08282  -2.96874   0.300549   0.3408     0.124774  -0.537997 
C  1.10664  -2.04761   0.0143234 -0.0216292  0.572046   0.053819 
C  1.45242  -0.746091 -0.412769   0.451911  -0.109188   2.70967  
C  0.458865  0.326292 -0.205319  -0.233454   0.196316  -1.7562   
C  0.21923   1.4067    0.556694   0.535503  -1.2566     0.165015 
C -0.796308  2.40379   0.345849  -0.700681  -0.259047  -1.22675  
C -1.6181    2.3075   -0.806408   0.198923   1.17006    1.48667  
C -2.5486    3.29672  -1.02441   -0.397328   0.0353997 -0.932546 
C -2.63901   4.38476  -0.184796   1.19149   -0.0330922  0.402007 
N -3.51747   5.44699  -0.481019  -0.437903   1.99283   -0.974036 
O -4.66793   5.30907  -0.120894   0.0332373  0.146377  -0.128767 
O -3.08134   6.44481  -1.08222   -0.529406  -1.65818    1.02261  
C -1.78523   4.51377   0.90944   -0.730721   0.498132  -0.336609 
C -0.918494  3.51457   1.19313    1.2395    -1.46373    0.508585 
C  2.81366  -0.461211 -0.554411  -0.868422   0.448526  -0.530694 
C  3.77375  -1.42771  -0.405779  -0.0183832 -0.155645   0.225358 
H  3.78881  -4.31441   1.95481   -0.211028  -0.0601945  0.333385 
H  5.53031  -4.09663   1.89688    0.0179021  0.228871  -0.284243 
H  4.79571  -5.5064    1.15297   -0.025236  -0.0186363 -0.350913 
H  4.94519  -3.44889  -1.81298   -0.690538   0.975157  -1.64381  
H  6.26952  -3.03672  -0.695373  -0.0897125 -0.285709  -0.121977 
H  5.72646  -4.73179  -1.08015    0.360628   0.0800358  0.427829 
H  1.77572  -3.91744   0.663885  -0.0603339 -0.683231   0.218467 
H  0.069356 -2.33046   0.184624   0.197968   0.272711  -0.0256455
H -0.128844  0.223221 -1.0951    -0.997654   0.270384  -0.46244  
H  0.73022   1.50563   1.48051    0.747278   0.163561   0.630822 
H -1.48566   1.50133  -1.46731   -0.101074  -0.578609  -0.626528 
H -3.17225   3.33654  -1.91709    0.0978593 -0.380742   0.183423 
H -1.82436   5.4097    1.48553   -0.0522364  0.341871   0.408443 
H -0.263042  3.50221   2.0763    -0.38875    0.371941  -0.431629 
H  3.0439    0.541855 -0.911438   0.267358  -0.202104   0.335316 
H  4.79317  -1.09451  -0.48678    0.241761  -0.323329  -0.245863 
36
Energy=-232.797628855 Properties=species:S:1:pos:R:3:forces:R:3
C  3.3708     0.548471   5.43878   0.152236   -0.089191  -0.349241 
N  2.3673     1.16268    4.60277   0.711559    1.36952    1.78696  
C  1.44857    2.09387    5.27034   0.521231   -0.174552  -1.28539  
C  2.05267    0.711892   3.37117  -0.768686   -0.472202  -1.56552  
C  2.99234    0.632574   2.32872  -0.536852    0.129646   0.222545 
C  2.62498    0.385323   1.02978  -0.694578   -0.547199  -0.691299 
C  1.28864    0.0532964  0.713716  0.282696    0.2862     1.04593  
C  0.775548  -0.415964  -0.555098  0.659651    0.142829  -2.0656   
C  0.799349   0.250059  -1.72181   0.566622    0.595419   0.666536 
C  0.549624  -0.149288  -3.09483  -1.59099    -1.7993     0.168581 
C -0.730942  -0.728304  -3.2877    1.48547     0.200896  -1.14763  
C -1.01534   -1.2805    -4.51494  -0.985128   -0.478086   0.0248666
C -0.0641576 -1.32929   -5.50984   0.414012    0.130892   0.267454 
N -0.33075   -1.99831   -6.72191  -1.42003    -0.268798  -0.961958 
O  0.623231  -2.49753   -7.28134  -0.0548883  -0.12364   -0.336526 
O -1.49896   -2.03969   -7.14719   1.60277     0.0457123  0.741777 
C  1.21645   -0.821516  -5.29734  -0.375544   -0.184722  -0.594051 
C  1.49532   -0.198876  -4.12916   0.511525    1.15021    1.80925  
C  0.37238    0.020001   1.76896  -0.0323735   0.328401  -0.680498 
C  0.716363   0.407888   3.0375    0.197918   -0.37953    0.155943 
H  3.90568   -0.143762   4.80475   0.276907   -0.26884   -0.0753876
H  2.9778    -0.0256158  6.29091  -0.347565    0.142116  -0.162126 
H  4.09549    1.25332    5.84867  -0.0805536   0.298399  -0.075183 
H  0.814421   1.47965    5.81557  -1.3469     -0.788703   1.89967  
H  1.94301    2.85565    5.89092   0.012405   -0.433933  -0.403563 
H  0.784121   2.53817    4.52256   0.499475    0.366811  -0.0519463
H  4.01667    0.830621   2.52335   0.635695    0.167612   0.267601 
H  3.40176    0.392931   0.26721  -0.329946   -0.0427971  0.0362624
H  0.523319  -1.45628   -0.598238 -0.186968   -0.525103   0.114404 
H  0.974327   1.29582   -1.71129   0.695492    1.0235     0.42481  
H -1.41717   -0.736989  -2.49193  -0.664728   -0.0339509  0.643294 
H -1.94692   -1.80461   -4.72675   0.0169903   0.335676   0.173373 
H  1.95192   -0.9551    -6.05718   0.334905    0.0879532 -0.385403 
H  2.45414    0.292967  -3.90885  -0.334473   -0.472875  -0.345671 
H -0.653701  -0.212259   1.48641   0.165577   -0.0849081  0.413833 
H -0.0476469  0.297901   3.7865    0.00706817  0.366541   0.313914 
36
Energy=-232.622503684 Properties=species:S:1:pos:R:3:forces:R:3
C  5.32917   3.92213   -0.763525    0.0445109   0.187861   0.567145  
N  5.36055   2.54644   -0.328498    1.17597     0.763831   0.472854  
C  6.65727   1.85639   -0.338367   -1.38907    -0.222984   0.337282  
C  4.23909   1.80576   -0.215576   -1.30615    -1.35631    0.0895354 
C  3.18035   2.15672    0.63992     0.326268   -0.347624  -0.00609865
C  2.14719   1.29677    0.916312   -0.0290406   0.111389  -0.612806  
C  2.03412   0.0678498  0.228643   -0.813137    2.67448    0.239793  
C  0.736437 -0.580855   0.32474     0.236611   -1.62971    0.0121731 
C -0.560398 -0.287554   0.13095     0.971026   -0.357327  -0.804624  
C -1.59951  -1.32464   -0.00828648 -0.438887    0.97337    0.858498  
C -2.73062  -1.20877   -0.856509    1.03893    -0.640436   1.34656   
C -3.78834  -2.06299   -0.648068   -0.623944    0.243362  -0.665621  
C -3.77993  -2.96328    0.39422     0.296792    0.123985   0.24051   
N -4.9156   -3.75334    0.665963   -1.19028    -0.568725  -0.953203  
O -5.07067  -4.09233    1.82065    -0.284871   -0.282169   0.121539  
O -5.67975  -4.05758   -0.267193    1.06358     0.537394   1.20588   
C -2.69726  -3.03039    1.26959    -0.408396   -0.56172   -0.067609  
C -1.61     -2.25988    1.03663     1.21916     0.353632  -0.237029  
C  3.02714  -0.233314  -0.708053   -0.775946   -1.06844    0.83816   
C  4.13016   0.562891  -0.873518   -0.317262    0.268556  -0.0850204 
H  6.24203   4.3803    -0.411305    0.303608    0.321178   0.0754491 
H  4.49129   4.49946   -0.345424    0.121554   -0.462013   0.0296188 
H  5.28599   4.05385   -1.84555    -0.00565557 -0.286533  -0.27053   
H  6.99891   1.976     -1.31082     1.5126      0.416566  -1.81841   
H  7.37724   2.211      0.413833   -0.492354    0.0138387 -0.188439  
H  6.48183   0.778411  -0.265985    0.0604294   0.239833   0.633897  
H  3.19656   3.0888     1.14718     0.193538    0.642889   0.286853  
H  1.39127   1.61689    1.63121     0.108447   -0.257248  -0.232935  
H  0.970922 -1.59914    0.561037   -0.331194   -1.10633   -0.283941  
H -0.838185  0.722411  -0.0338115  -0.322831    0.673576  -0.450215  
H -2.74028  -0.469956  -1.6037     -0.0952396   0.672609  -0.704461  
H -4.72096  -1.99805   -1.20789     0.376932    0.0324954 -0.163014  
H -2.76272  -3.67616    2.11505     0.0347308  -0.397634   0.345843  
H -0.686787 -2.30385    1.63289    -0.799316   -0.111195  -0.00162489
H  2.92454  -1.19995   -1.19968     0.156249    0.346198  -0.249739  
H  4.80958   0.269159  -1.65384     0.382649    0.0593533  0.0937262 
36
Energy=-232.632354253 Properties=species:S:1:pos:R:3:forces:R:3
C  6.32488   2.49168   -0.799861 -0.295767   0.364264   0.243982  
N  5.91419   1.1239    -0.590422  2.10148   -0.120082  -0.891631  
C  6.84846   0.0583155 -0.97469   0.0323702  1.88433   -0.918577  
C  4.62575   0.765405  -0.415935 -1.75991   -0.777361  -0.0108135 
C  3.84016   1.24876    0.644824  0.297773  -0.428478  -0.125857  
C  2.61048   0.718702   0.945243 -0.110466   0.136375  -0.588495  
C  2.01962  -0.245867   0.098827  0.262038   2.74454    0.584924  
C  0.594826 -0.458335   0.298498 -0.409628  -1.449     -0.542372  
C -0.540584  0.258113   0.352426  2.11156   -0.985073  -0.331816  
C -1.82826  -0.398491   0.437552 -1.01567   -0.0187191 -0.221017  
C -2.40962  -1.20684   -0.572845  0.249544   0.834216   1.72561   
C -3.69672  -1.65427   -0.385476 -0.381992  -0.212897  -0.893735  
C -4.42622  -1.27719    0.720237  0.289858   0.691991  -0.00226683
N -5.7806   -1.64853    0.844804 -1.4173    -0.362716  -1.03498   
O -6.16789  -1.8985     1.96721  -0.291084   0.0495747  0.0303985 
O -6.49105  -1.70222   -0.17483   1.15658    0.0127313  1.37038   
C -3.87858  -0.427228   1.67972  -0.714502  -0.577797   0.178943  
C -2.58753  -0.0409607  1.56109   1.32976    0.474407  -0.0390365 
C  2.75238  -0.645907  -1.02244  -0.985566  -0.868926   0.787019  
C  4.03705  -0.219442  -1.23629  -0.163181   0.364588   0.0448338 
H  6.28943   2.96424    0.17108   0.0992996  0.583234   0.374432  
H  5.6668    3.06715   -1.46762  -0.0774478 -0.324607   0.00590559
H  7.33732   2.60614   -1.18956  -0.113968  -0.415744   0.0590807 
H  6.84926  -0.634856  -0.202553 -0.352213  -1.70751    1.17492   
H  6.62615  -0.392551  -1.95306   0.294083   0.119234   0.257586  
H  7.85811   0.479023  -0.933817 -0.124943   0.0456183 -0.49788   
H  4.22179   2.00504    1.28415   0.419187   0.493537   0.334848  
H  2.08361   1.10713    1.81501  -0.0146311 -0.214918  -0.288342  
H  0.49561  -1.52413    0.342845 -0.785792  -0.860568  -0.129294  
H -0.477787  1.31615    0.383414 -0.217724   0.758163  -0.00802807
H -1.85558  -1.42718   -1.43814   0.482444  -0.283938  -0.791103  
H -4.24182  -2.2218    -1.13924   0.384898  -0.034999   0.0862052 
H -4.5005   -0.0864477  2.47545  -0.246401   0.054159   0.489053  
H -2.05696   0.566668   2.30879  -0.634498  -0.19118   -0.300991  
H  2.2798   -1.41035   -1.638     0.242426   0.321751  -0.211414  
H  4.49467  -0.546105  -2.15317   0.359378  -0.0982054  0.0795337 
36
Energy=-232.718216164 Properties=species:S:1:pos:R:3:forces:R:3
C  4.2429    4.39812   -2.13649    -0.293264     0.343435   0.367523 
N  4.53137   3.39521   -1.13956     0.708508     1.60867   -0.0121385
C  5.93379   3.24504   -0.730907   -1.24039      0.0751641  0.461742 
C  3.65473   2.41829   -0.829464   -0.720171    -1.62941    0.467627 
C  2.36843   2.68343   -0.328343    0.311754    -0.197707   0.120233 
C  1.56707   1.69682    0.189078    0.115484    -0.146169  -0.558157 
C  1.95322   0.340628   0.102067   -1.24587      1.84721   -0.236812 
C  0.942311 -0.638932   0.420498    0.465999    -0.995946   0.298718 
C -0.401135 -0.661076   0.425326    1.70674     -0.0218076 -0.8474   
C -1.1218   -1.92399    0.591603   -1.17615      0.0501646  0.249112 
C -1.88576  -2.59298   -0.398909    0.827043     0.575641   1.76256  
C -2.70184  -3.62625   -0.00104805 -0.550363    -0.466118  -0.585762 
C -2.82534  -3.96256    1.32884     0.20621      0.974037   0.598228 
N -3.74911  -4.94677    1.73599    -1.62161     -0.394205   1.04401  
O -3.59885  -6.05369    1.26225    -0.216139    -0.0670689 -0.0208521
O -4.64893  -4.63884    2.53772     1.51901     -0.337328  -1.10452  
C -2.12672  -3.26046    2.30962    -0.510019    -0.787022   0.108263 
C -1.25459  -2.29565    1.93729     1.1472       0.824374  -0.328331 
C  3.18423   0.0647032 -0.500149   -0.571842    -0.778257   1.07889  
C  4.04138   1.0629    -0.883393   -0.313397     0.050561  -0.254028 
H  4.66163   5.32449   -1.77072     0.142665     0.547305  -0.0405769
H  3.16793   4.56673   -2.29825     0.282153    -0.355747   0.303701 
H  4.67614   4.20105   -3.11805     0.202725    -0.331432  -0.0872007
H  6.345     2.6157    -1.44612     1.65851     -0.855141  -1.59495  
H  6.47939   4.1952    -0.633765   -0.506006    -0.351706  -0.0569032
H  5.98013   2.64688    0.184577   -0.179575     0.531212   0.233864 
H  2.01402   3.68274   -0.282274   -0.0567708    0.743229  -0.0167301
H  0.605313  1.98556    0.609334    0.271084    -0.23615   -0.053365 
H  1.44104  -1.55587    0.661783   -0.0162028   -0.935165  -0.0812215
H -0.92905   0.243881   0.261927   -0.648187     0.404518  -0.346183 
H -1.82385  -2.27518   -1.39861    -0.000624888  0.234339  -0.940408 
H -3.37178  -4.14813   -0.683855    0.409767     0.130427  -0.125708 
H -2.31351  -3.49009    3.33357     0.0126297   -0.162936   0.513196 
H -0.610865 -1.74539    2.63915    -0.596648    -0.384935  -0.122798 
H  3.46346  -0.987906  -0.525997    0.135368     0.252765  -0.32652  
H  4.94027   0.745608  -1.38151     0.340391     0.241196   0.132894 
36
Energy=-232.795535057 Properties=species:S:1:pos:R:3:forces:R:3
C  0.802959  -3.13812   -4.66295    1.14758     0.0732175  2.19788  
N -0.144505  -2.16373   -4.16942   -1.91192    -0.516745  -3.32569  
C -1.58798   -2.40673   -4.50381    1.61513     0.217717   1.61899  
C  0.134227  -1.40225   -3.06836    0.630965    1.87585    0.738648 
C  0.226218  -1.96555   -1.80971   -0.00430215  0.197549   0.0758405
C  0.661957  -1.2746    -0.721554   0.339264    1.23145    1.26096  
C  0.994026   0.0893044 -0.798503  -0.531884    0.0463853 -0.815922 
C  1.49615    0.887335   0.300197  -0.45983     0.300453  -0.629009 
C  1.6884     0.434387   1.54161   -0.563384   -0.821297   0.407672 
C  2.04521    1.22293    2.68268    0.365606    0.455538   0.0112862
C  2.30146    2.6076     2.54051   -0.611881   -0.783217  -0.658026 
C  2.68038    3.38415    3.59377   -0.392056    1.12469   -0.51454  
C  2.82344    2.76905    4.81921    0.264271   -0.785928   0.906391 
N  3.14564    3.54147    5.95874    0.774129    1.20208    0.262131 
O  3.22279    4.7588     5.86156   -0.321377   -0.164099  -0.539692 
O  3.40033    2.98456    6.9987    -0.0798951  -0.816983   0.614462 
C  2.66111    1.38117    5.00527   -0.29433     0.200702  -0.35845  
C  2.19289    0.629629   3.93919    0.50568     0.730993   0.461929 
C  0.749307   0.721155  -2.05289    0.601452   -1.1135     1.33883  
C  0.384685   0.0115574 -3.15845    0.195655   -1.48013   -0.587493 
H  1.79556   -2.63663   -4.67263   -0.456862   -0.194139  -0.719356 
H  0.584925  -3.71205   -5.56607   -0.235445    0.737037   0.245858 
H  0.917759  -3.81712   -3.80784    0.250356   -1.02384   -0.263817 
H -1.93833   -1.45692   -4.80945   -0.795472    0.763555  -0.726054 
H -1.73831   -3.19761   -5.21682    0.227879    0.0325302 -0.244924 
H -2.09839   -2.65472   -3.57064   -0.258214   -0.252516   0.0343933
H -0.0505897 -2.96273   -1.62481   -0.237086   -1.19789   -0.203928 
H  0.697276  -1.74355    0.25986    0.0888822  -0.133809  -0.347841 
H  1.63583    1.955      0.0946868  0.0102916  -0.551609  -0.183809 
H  1.45853   -0.619899   1.73756    0.290265    0.421401   0.0732167
H  2.05371    3.01452    1.56633    0.42372     0.281746   0.316703 
H  2.77856    4.48267    3.45134    0.0628442  -0.97333    0.419749 
H  2.8686     0.891902   5.96121   -0.200196    0.521067  -0.315628 
H  1.9537    -0.390001   4.12776   -0.0150764  -0.583102  -0.22431  
H  0.983864   1.74613   -2.07859    0.126396    1.05852   -0.397278 
H  0.48836    0.47626   -4.13268   -0.551158   -0.0803289  0.0708211
36
Energy=-232.487933084 Properties=species:S:1:pos:R:3:forces:R:3
C  6.48233    1.30529  -0.718375  -0.941832  -1.64934    1.24386  
N  5.64869    0.784271 -1.77916    1.61695    1.53886   -2.70838  
C  6.30232    0.177176 -2.9878    -0.0350902  0.335333   2.60476  
C  4.35959    0.405262 -1.52526   -2.26668    0.585101  -0.0391313
C  4.07603   -0.707981 -0.756985  -0.0370011  0.020485  -0.289225 
C  2.81701   -1.02071  -0.346566  -1.85631   -0.315541  -0.107571 
C  1.70376   -0.253819 -0.732546   1.01401    0.57129    0.405291 
C  0.428665  -0.487721 -0.0173844  0.0933143 -0.616227  -1.47301  
C -0.299037   0.351526  0.72379    0.886718   0.423769  -0.483475 
C -1.6346     0.060007  1.1671    -0.198844   0.159024   0.923619 
C -2.38944    1.10565   1.75023    1.08264   -0.0453592 -0.884763 
C -3.60773    0.886792  2.3193    -0.522661   1.14842   -0.0630863
C -4.08523   -0.406454  2.32367   -0.0624535 -1.04612    0.113337 
N -5.37564   -0.667902  2.83898   -0.790024   0.189962   1.33494  
O -5.89923    0.128149  3.60675    0.510807   0.385243  -0.369018 
O -5.91703   -1.71019   2.56141   -0.0374987 -0.810308  -0.602575 
C -3.34444   -1.5001    1.83139   -0.0202473  0.481639  -0.360173 
C -2.14845   -1.23937   1.18163   -0.79982    0.166142   0.585876 
C  1.96282    0.801144 -1.65588   -0.502571  -1.22373    1.79699  
C  3.23141    1.15774  -2.00553    1.54082   -0.211646   0.635547 
H  5.80941    1.73238   0.0572547  0.470986   0.410637  -0.709448 
H  7.34418    1.93281  -0.955011  -0.611599  -0.0571262 -0.389528 
H  6.81623    0.383611 -0.223956   1.0221     0.0682155  0.504321 
H  5.57097   -0.467927 -3.39679   -0.596981  -0.39495   -0.842619 
H  6.70807    0.897912 -3.6751    -0.0946391  0.346448  -0.202966 
H  7.10731   -0.451056 -2.6003     0.32741   -0.0885076 -0.200013 
H  4.82435   -1.38328  -0.458389   1.1225    -0.422885   0.303933 
H  2.62731   -1.91983   0.236476   0.173138   0.268034   0.128572 
H  0.0187501 -1.47421  -0.263286   0.056624   0.267775   0.140531 
H  0.168977   1.29594   1.02679   -0.475634  -0.187709  -0.266055 
H -1.97942    2.09779   1.59682   -0.140493  -0.0135592  0.413096 
H -4.20288    1.75434   2.6796     0.337554  -0.988116  -0.166703 
H -3.6942    -2.53212   1.92553   -0.131029   0.61569   -0.0596771
H -1.66319   -2.05734   0.70427    0.450853  -0.29055   -0.0466019
H  1.11121    1.34537  -1.94716   -0.695087   0.775656  -0.479836 
H  3.39086    2.12426  -2.47055    0.110081  -0.396052  -0.390818 
36
Energy=-232.305056271 Properties=species:S:1:pos:R:3:forces:R:3
C  6.41253   0.820488   1.36611    0.386574   -2.61776   -0.462982   
N  5.98228   0.801507  -0.0170872  1.32048     1.30933   -1.07988    
C  6.96285   0.540746  -1.12583   -1.60618     1.37638    1.33295    
C  4.67887   0.488813  -0.287714  -2.40879     0.817175  -0.642649   
C  4.19662  -0.794479  -0.112918  -0.00945781  0.112098  -0.343859   
C  2.87601  -1.10687   -0.211797  -1.77815    -0.102918  -0.729158   
C  1.91426  -0.142602  -0.560557   0.400665    0.399061   0.828643   
C  0.480787 -0.456955  -0.329067   0.731818   -0.244666  -1.4925     
C -0.457908  0.321667   0.214831   1.03231     0.687544   0.754707   
C -1.86405   0.0542218  0.265365  -0.597725   -0.662129  -0.13184    
C -2.35352  -1.21339   -0.130586   1.23394     0.543985   0.399718   
C -3.68411  -1.5058    -0.132268  -0.138011   -1.10583    0.000644823
C -4.5552   -0.510093   0.25537    0.0351779   1.06864   -0.117631   
N -5.93696  -0.803173   0.322659  -2.0917      0.203425  -0.743576   
O -6.59468  -0.912685  -0.703362   0.919138   -0.11882   -0.0214962  
O -6.46366  -0.863648   1.40685    0.330406   -0.0243905  0.82049    
C -4.13344   0.794717   0.582122  -0.0155841  -0.648578   0.135514   
C -2.77181   1.04094    0.659061  -0.548712   -0.529979  -0.364123   
C  2.41854   1.14668   -0.901251  -0.899625   -1.67203    0.976568   
C  3.73027   1.47615   -0.729309   1.24659    -0.596259   0.897806   
H  5.65427   0.286682   1.98004    0.150068    0.910117  -0.1004     
H  6.79351   1.73529    1.82498   -0.45866     0.103172  -0.462128   
H  7.21055   0.0681656  1.31509    0.662274    0.2444     0.853561   
H  7.86469   0.898419  -0.705052   1.23279    -0.0517453  0.0412944  
H  7.0022   -0.468841  -1.49415   -0.0264108  -0.509637   0.154954   
H  6.69611   1.2166    -1.94125   -0.0615945  -0.156191  -0.123817   
H  4.83344  -1.60471    0.0948363  1.00102    -0.622455   0.413971   
H  2.535    -2.13349   -0.0930292  0.128629    0.174985   0.272307   
H  0.18216  -1.3967    -0.807981   0.161916    0.246033   0.214803   
H -0.123646  1.21148    0.761883  -0.174009   -0.0786673 -0.445159   
H -1.58548  -1.95783   -0.309244  -0.473253   -0.0725489 -0.221601   
H -4.01211  -2.54344   -0.361156   0.038792    1.01678    0.162507   
H -4.84105   1.60054    0.797039   0.169238   -0.582755   0.035112   
H -2.46713   1.9909     1.0294     0.409209    0.459547  -0.0305122  
H  1.68211   1.84366   -1.18078   -0.530263    0.956231  -0.322457   
H  4.00746   2.52447   -0.726236   0.227093   -0.231542  -0.459784   
36
Energy=-232.016856289 Properties=species:S:1:pos:R:3:forces:R:3
C -3.10523   -0.292038  -3.53481     -1.8271      2.41996   -1.89769   
N -2.20099    0.843941  -3.42214      1.72149     0.391257  -0.341007  
C -2.517      2.24282   -3.87423     -0.292025   -2.80393   -0.819502  
C -1.33062    0.767672  -2.37022      2.48128    -0.179075   1.07579   
C -1.77512    0.836028  -1.06343      0.324645    0.22075    0.00572529
C -0.966423   0.599387   0.00492349   1.60575    -0.329371   1.41138   
C  0.403261   0.324984  -0.153489     0.124775   -1.07748   -0.812227  
C  1.31435   -0.305953   0.840301    -1.1943      1.22266    0.0574267 
C  2.60135    0.0497228  0.858766     0.139666    0.402567  -0.16337   
C  3.51971   -0.276701   1.91481      0.761775   -0.604908  -0.36224   
C  4.90146   -0.186671   1.62182     -1.14808     0.702587  -0.439374  
C  5.85554   -0.587604   2.5078       1.01952     0.513315  -0.287026  
C  5.42866   -1.10556    3.71197     -0.70469    -0.575914   0.376888  
N  6.39379   -1.46995    4.67903      1.11568    -1.43441    0.848589  
O  7.21916   -2.3381     4.42923     -0.323427    0.420252  -0.719181  
O  6.33795   -0.963092   5.77288     -0.48994     0.680781   0.420734  
C  4.06776   -1.29472    4.02717      0.371532    0.546897  -0.135803  
C  3.11858   -0.800475   3.14664      0.790607   -0.356276   0.123142  
C  0.906966   0.411399  -1.48444     -1.03326    -0.223537   1.38389   
C  0.0825494  0.574323  -2.558       -1.43474    -0.161829  -0.289531  
H -4.09184    0.0811806 -3.18248     -0.00855996 -0.84537    0.49742   
H -2.88563   -1.31968   -3.23766      0.585079    0.955857   0.356371  
H -3.23562   -0.238102  -4.62362     -0.326192   -1.00536   -0.297323  
H -3.5183     2.37366   -3.56026     -1.14109     0.953446   0.435349  
H -1.83739    3.01435   -3.55903      0.20295    -0.33372    0.431346  
H -2.52485    2.1866    -4.96492      0.0747054   0.276008  -0.165429  
H -2.76736    1.08928   -0.82574     -1.19974     0.145815  -0.126577  
H -1.34479    0.687238   1.02151     -0.0913922  -0.232347  -0.189492  
H  0.925791  -0.943103   1.64324     -0.172335    0.455349  -0.492974  
H  2.98328    0.614592  -0.000192968  0.0463454  -0.0387536  0.664062  
H  5.13407    0.334866   0.699926     0.285637   -0.340038   0.0388039 
H  6.92717   -0.409919   2.26971     -0.878594   -0.36029    0.414045  
H  3.74484   -1.79239    4.94603      0.387465    0.37796   -0.296844  
H  2.10072   -0.835359   3.45512     -0.531559   -0.0745937 -0.112332  
H  1.93817    0.224745  -1.57398      0.872198   -0.253078  -0.600462  
H  0.465809   0.350026  -3.54726     -0.114083    0.544817   0.00741229
36
Energy=-232.459288332 Properties=species:S:1:pos:R:3:forces:R:3
C  0.714053  5.56483   0.421951   1.22512   -1.98604     0.600958  
N -0.299738  4.72359  -0.175099  -2.29913    3.38657    -0.3479    
C -1.18718   5.38614  -1.18903    1.77534   -1.45896     0.446012  
C -0.137481  3.36865  -0.26277   -0.442362  -1.98571     0.689577  
C  0.84251   2.81263  -1.06303   -0.283259   0.00300479 -0.0179858 
C  1.14182   1.48538  -1.04951   -0.154281  -1.7312      0.205192  
C  0.423834  0.575609 -0.253744   0.302787   1.62273    -0.0884777 
C  0.908619 -0.803779 -0.185068  -1.1861    -0.808453   -0.144161  
C  1.96672  -1.3305    0.436402  -0.305589   1.52786     0.366896  
C  2.27681  -2.73087   0.516026   0.594625  -0.735896   -0.557539  
C  3.62352  -3.09817   0.282256  -0.62869    1.14383     0.582597  
C  4.01899  -4.40091   0.232892   1.26146   -0.00721105  0.387763  
C  3.05087  -5.36706   0.40561   -1.17454   -0.479473   -0.0425647 
N  3.41169  -6.73387   0.431434   1.28616   -1.03477    -0.312161  
O  4.54609  -7.04711   0.766586  -0.103019   0.694726    0.132641  
O  2.61994  -7.56814   0.0658415 -0.988267  -0.133339   -0.0940793 
C  1.68292  -5.06412   0.560879   0.45936    0.228776    0.130596  
C  1.31964  -3.73334   0.693545   0.50419   -0.423862   -0.431594  
C -0.693104  1.11075   0.452431   1.88026   -0.967992   -0.798653  
C -0.944111  2.4501    0.495722   0.932906   1.49268    -0.222338  
H  0.698142  5.31461   1.50545   -0.157192   0.839545   -0.170656  
H  0.751779  6.63595   0.212556  -0.564939  -0.552209   -0.0317751 
H  1.65339   5.0901    0.10937    0.642315   0.612783   -0.126938  
H -2.10199   4.86118  -1.11265   -1.2533    -0.0739096  -0.0241562 
H -1.26268   6.45148  -1.06323   -0.0569927  0.0668964   0.351688  
H -0.7678    5.16358  -2.1726    -0.0130056  0.241645   -0.376402  
H  1.40332   3.39061  -1.73876    0.548409   0.999385   -0.516173  
H  1.90288   1.07816  -1.71231    0.0391586  0.195801    0.245225  
H  0.235071 -1.4642   -0.743489   0.15372   -0.204945    0.309276  
H  2.67018  -0.638029  0.9143    -0.183184  -0.272582   -0.104937  
H  4.32188  -2.26861   0.270796   0.121548  -0.275146   -0.349012  
H  5.10177  -4.63693   0.140457  -1.04773   -0.0986764   0.00626698
H  0.91393  -5.84074   0.60304    0.594738   0.177461    0.133766  
H  0.304733 -3.52574   0.937054  -0.470428   0.40458    -0.0518227 
H -1.22772   0.406472  1.02201   -0.764033  -0.473243    0.711733  
H -1.61353   2.8297    1.25966   -0.246041   0.0653486  -0.490858  
36
Energy=-232.30496897 Properties=species:S:1:pos:R:3:forces:R:3
C  5.83809   2.60162   -1.48328    1.45027    1.15013     2.53302  
N  5.84335   1.4424    -0.607528   1.34155   -0.740966   -0.373826 
C  6.89046   1.24732    0.451831  -1.77249   -0.398969   -1.51276  
C  4.62683   0.857714  -0.388179  -1.7826    -1.98432    -0.307083 
C  3.65087   1.48851    0.359854  -0.0219528 -0.249481    0.0289504
C  2.37854   1.01712    0.461553  -1.44785   -1.01707     0.036307 
C  1.98778  -0.188113  -0.147661   1.1385     0.306156    0.17329  
C  0.624447 -0.677286  -0.0848786  0.357637  -0.798944    0.346121 
C -0.486545  0.0340199  0.122406   1.46195    0.459945   -0.0397843
C -1.78303  -0.57173    0.23999   -1.4818     0.0897815   0.167813 
C -2.82737  -0.192625  -0.636835   1.75547    0.112182    0.0574937
C -4.10356  -0.641927  -0.477365  -0.640103  -0.0597325  -0.950274 
C -4.35528  -1.47871    0.588911   0.518137   0.00645798  0.953536 
N -5.65733  -2.00804    0.744657  -2.01679   -0.216102    1.15122  
O -6.54161  -1.33068    1.25114    0.761058   0.378591   -0.368864 
O -5.85352  -3.16021    0.443729   0.502844  -0.537845   -0.463268 
C -3.37504  -1.82571    1.54069   -0.324719  -0.0944023  -0.680284 
C -2.06854  -1.42632    1.30807   -0.766812   0.179308   -0.321211 
C  3.02494  -0.929495  -0.785837  -1.47984    1.22444     0.626844 
C  4.27882  -0.420077  -0.950161   0.602537   1.53261    -0.154235 
H  5.19103   3.37653   -1.01674   -0.304342  -0.155976   -0.823614 
H  5.74064   2.53442   -2.56889   -0.315087  -0.646163    0.499546 
H  6.83683   2.97435   -1.22054    0.199595   0.459736   -0.876465 
H  7.76597   1.11174   -0.125581   1.33708    0.147807   -0.0962615
H  6.94774   2.02981    1.18729    0.0177383  0.48077     0.175816 
H  6.67866   0.296686   0.94607   -0.148845   0.180889   -0.0221116
H  3.84732   2.36634    0.903906   0.556655   1.05173     0.354898 
H  1.64253   1.52646    1.08058    0.197848   0.0879475  -0.206685 
H  0.5539   -1.76927   -0.150041  -0.145945   0.333784   -0.253507 
H -0.375921  1.11519    0.26932   -0.397137  -0.374788   -0.330954 
H -2.50547   0.374993  -1.50297   -0.351899   0.192853    0.150246 
H -4.86774  -0.391508  -1.24547    0.492114  -0.290674    0.854613 
H -3.60945  -2.41359    2.43271   -0.0744196  0.13181    -0.579663 
H -1.31887  -1.80092    1.96389    0.535755   0.1501      0.295397 
H  2.71235  -1.83799   -1.21382    0.0132593 -1.01057    -0.547799 
H  4.9379   -0.883604  -1.67582    0.232638  -0.081025    0.503537 
36
Energy=-232.047461143 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0332331 -2.51953    4.57559  -1.13468    0.492616   3.0116   
N  0.22436   -1.08653    4.63048  -0.266885   1.34417    0.287837 
C  0.693028  -0.371043   5.86701  -1.29689   -2.44734   -0.769418 
C  0.65361   -0.539054   3.45324  -0.315803   1.74563   -2.06514  
C  1.86459   -0.898847   2.89285  -0.0150495  0.306107  -0.0060878
C  2.24887   -0.504019   1.64875   0.296826   1.1041    -1.46922  
C  1.45375    0.353967   0.868957 -0.584954  -0.978951   0.41604  
C  1.77578    0.484528  -0.57354   0.303578   1.29306    0.439356 
C  0.966198   0.352895  -1.62733  -0.936721  -0.262557   1.86642  
C  1.25324    0.722345  -2.98408   0.882269  -0.256073  -1.40393  
C  1.65412   -0.317395  -3.85667  -0.801247   0.131039   1.21106  
C  2.01543   -0.0777364 -5.14818  -0.272962  -1.05837   -0.737376 
C  1.9928     1.23019   -5.58331   0.052175   1.25045    0.182636 
N  2.2928     1.53315   -6.93136   0.625089  -0.677132  -1.45558  
O  2.09558    0.686802  -7.79282  -0.288105  -0.201679   0.634288 
O  2.79462    2.59525   -7.20824   0.056172   0.912497   0.365229 
C  1.68098    2.31501   -4.73886  -0.125139  -0.537787  -0.112752 
C  1.23466    2.03727   -3.45658   0.482502  -0.408037  -0.39592  
C  0.279929   0.861285   1.49933   1.44977   -1.09572   -1.26291  
C -0.13974    0.406475   2.71415   0.311014  -1.29835    0.956921 
H  0.30691   -2.87377    5.5734    0.303941  -0.622901  -0.748094 
H  0.202003  -3.20231    3.75642   0.530551   0.923985   0.106897 
H -1.12001   -2.47713    4.72575  -0.380947  -0.955656  -0.481962 
H  1.69198   -0.697551   5.98448   1.44341    0.290201   0.534104 
H  0.560013   0.696076   5.87298  -0.0424944  0.0696939 -0.541576 
H  0.110115  -0.816037   6.67634  -0.0655508  0.256397   0.156529 
H  2.56267   -1.49124    3.40951   0.440888  -0.844693   0.815865 
H  3.22128   -0.785619   1.24941  -0.239572  -0.22565    0.0446493
H  2.79167    0.867022  -0.726258 -0.238437  -0.139545  -0.161755 
H -0.0127299 -0.112084  -1.45923   0.145086   0.269859  -0.025254 
H  1.53123   -1.31677   -3.45401   0.407046   0.0115315 -0.194026 
H  2.23177   -0.936913  -5.82025  -0.0605285  0.973874   0.382862 
H  1.7575     3.35432   -5.07088  -0.122835  -0.602341  -0.138883 
H  0.882215   2.85504   -2.87395  -0.0531379  0.235796   0.589265 
H -0.28574    1.51874    0.904343 -0.830162   0.693035  -0.385064 
H -1.16252    0.600611   3.01755   0.341793   0.30874    0.353382 
36
Energy=-232.395601902 Properties=species:S:1:pos:R:3:forces:R:3
C  6.08062   2.06469    1.56556   -2.13338   -0.923754   0.808907 
N  5.83466   1.43581    0.286937   3.51077    1.53964   -1.07962  
C  7.04522   0.92868   -0.442344  -2.03495   -0.517003   0.953925 
C  4.63026   0.853906   0.0028952 -1.95362    0.0938038 -0.96817  
C  4.20869  -0.284484   0.663436   0.0571824 -0.0241991 -0.316388 
C  2.95463  -0.794847   0.528424  -1.58346   -0.604128  -0.846246 
C  2.01604  -0.22266   -0.347976   0.520823   0.779824   0.68227  
C  0.595726 -0.628987  -0.210612   0.59364   -0.492888  -1.338    
C -0.487574  0.141577  -0.0844363  1.84682    0.379956   0.174852 
C -1.82886  -0.363042  -0.124408  -1.40119   -0.153143  -0.0298652
C -2.39364  -0.859655  -1.3234     1.66106    0.152348   0.61626  
C -3.69457  -1.25697   -1.39893   -0.111347  -0.737108  -0.927301 
C -4.46138  -1.14576   -0.258691  -0.47472    0.788901   1.02051  
N -5.80948  -1.57342   -0.278202  -1.02844   -0.896128   0.705538 
O -6.3571   -1.84894    0.780816   0.481141   0.424662   0.146878 
O -6.3714   -1.74959   -1.33164    0.105739   0.211511  -0.952421 
C -3.97742  -0.58416    0.940293   0.202237  -0.406091  -0.319667 
C -2.63021  -0.268211   1.01641   -0.842517  -0.0640476 -0.569883 
C  2.49046   0.852998  -1.15451   -0.988423  -1.27392    1.51356  
C  3.72076   1.40868   -0.963912   1.20839    0.0855584  1.25691  
H  5.26166   2.8037     1.70697    0.808516   0.266326  -0.107086 
H  7.07302   2.44629    1.81476   -0.397806  -0.11288   -0.700682 
H  5.78899   1.28644    2.28299    0.519248   0.030273   0.893311 
H  6.90977   1.28423   -1.42903    0.491093   0.423948  -1.16581  
H  7.97567   1.20925    0.0181108 -0.014749   0.315258   0.085591 
H  6.96927  -0.160267  -0.477769   0.279129  -0.229171   0.0348756
H  4.84586  -0.82645    1.3002     0.942747  -0.245495   0.783137 
H  2.66528  -1.70817    1.04461    0.0597034  0.290563   0.168586 
H  0.468179 -1.70588   -0.370886  -0.137886   0.25568    0.184089 
H -0.331393  1.19905    0.160746  -0.257622  -0.32184   -0.196821 
H -1.68257  -1.01146   -2.12797   -0.316392   0.177862  -0.166651 
H -4.0656   -1.72705   -2.33596    0.0377918  0.471706   0.942355 
H -4.62161  -0.415603   1.80797    0.132145  -0.349195  -0.512329 
H -2.25198   0.0343161  1.96395    0.413587   0.376344   0.288697 
H  1.77686   1.24887   -1.81807   -0.519261   0.65314   -0.78544  
H  3.92293   2.38452   -1.39134    0.324008  -0.366318  -0.277857 
36
Energy=-231.922260693 Properties=species:S:1:pos:R:3:forces:R:3
C  5.11027    2.46134   -3.10993   0.593154   2.91421    -0.436091  
N  3.78519    3.01258   -2.86018  -0.991094   0.617603   -0.258981  
C  3.13056    3.99764   -3.78873   2.01238   -0.513841    1.35796   
C  2.91996    2.16965   -2.2193   -1.52468   -0.692064    2.11874   
C  2.50116    0.989459  -2.80387  -0.329185   0.152899    0.158653  
C  1.77706    0.0508989 -2.13593  -1.26121   -1.09939     1.33636   
C  1.35377    0.251737  -0.810443  1.06034    0.20351     0.636387  
C  0.914123  -0.814899   0.133783 -0.720367   0.625049   -1.33859   
C  0.168004  -0.505776   1.19726   0.846842   0.590703   -0.755085  
C -0.4455    -1.4898     2.04092  -0.823179  -0.715418    1.19554   
C -1.64945   -2.13205    1.66517   1.4379     0.873022   -0.885851  
C -2.29915   -2.99318    2.49723  -0.734236  -0.791045   -0.414587  
C -1.74851   -3.21319    3.74178   0.75168    0.707536    0.970978  
N -2.35602   -4.12461    4.63646  -0.402114  -1.85191     0.694442  
O -1.72615   -5.11635    4.97855   0.46091    0.659717   -0.24071   
O -3.50019   -3.96514    4.98571  -0.556433   0.698703   -0.158769  
C -0.597552  -2.54169    4.20175  -0.195289  -0.471564   -0.474982  
C  0.0911357 -1.73812    3.30701  -0.90819   -0.320508    0.216044  
C  1.64031    1.53147   -0.251169  0.0866108 -1.55874    -0.992116  
C  2.42868    2.43903   -0.894253  1.01019    0.00785465 -1.12433   
H  5.44668    3.03676   -4.00018   0.205532  -0.959892    0.00114751
H  5.39603    1.40748   -3.12654  -0.930465   0.184418   -0.166216  
H  5.6485     2.98139   -2.30663   0.778817  -0.669897    0.208186  
H  3.57662    3.77037   -4.72023  -0.146489   0.0369986  -1.4781    
H  2.05532    4.0155    -3.79204  -0.114956  -0.450114    0.144924  
H  3.51083    4.97302   -3.47752  -0.213657   0.239424   -0.0185291 
H  2.71203    0.760418  -3.80799   0.575026   0.0170749  -1.09317   
H  1.44246   -0.855886  -2.63605   0.311151   0.0429981   0.0646818 
H  1.06307   -1.86978   -0.124474 -0.0241298  0.559962   -0.14483   
H  0.106484   0.551243   1.48306  -0.449803  -0.613923    0.0731809 
H -1.93825   -1.97977    0.631047 -0.334762   0.0436108   0.222835  
H -3.18923   -3.54405    2.12177   0.719846   0.441544    0.600149  
H -0.224821  -2.65468    5.22378  -0.257796  -0.240556   -0.498859  
H  1.0247    -1.33964    3.62653   0.380304   0.496322   -0.0353881 
H  1.29352    1.66555    0.732705  0.036415   0.606956    0.891997  
H  2.84812    3.26048   -0.324072 -0.349083   0.228756   -0.377036  
36
Energy=-232.27733099 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7715     0.480173   1.27406   -2.07679   -0.541186   1.06466   
N  6.05428    0.58132    0.0225069  3.50935    1.25382   -1.85963   
C  6.81642    0.208053  -1.21628   -1.45813   -0.623349   1.8065    
C  4.69057    0.491413  -0.0235115 -1.93324    0.946693  -0.146888  
C  4.03763   -0.688335   0.279506  -0.0468744  0.223677  -0.211377  
C  2.68546   -0.772566   0.405615  -2.37898    0.274597  -0.283923  
C  1.8528     0.336374   0.174603   1.5083     1.16041   -0.373016  
C  0.415439   0.479333   0.346855  -0.34882   -0.871922  -0.0284604 
C -0.399692  -0.457339  -0.144505   1.289      0.222088   0.00517791
C -1.82959   -0.357106  -0.102517  -1.6385    -0.475363   0.0494492 
C -2.55301   -0.658145   1.07613    1.75263    0.533382  -0.420813  
C -3.91501   -0.66612    1.10576   -0.490843   0.158607   0.993951  
C -4.57896   -0.382042  -0.0685373  0.229801  -0.179014  -0.97393   
N -5.99158   -0.319713  -0.0550361 -1.94413   -0.888226  -0.419359  
O -6.65114   -1.32826    0.157398   0.867433   0.0338878  0.312677  
O -6.52772    0.725612  -0.331416   0.309876   0.832018  -0.122285  
C -3.9143    -0.154568  -1.29069   -0.20236    0.292561   0.639003  
C -2.5313    -0.0670874 -1.2756    -0.706207  -0.461507   0.491672  
C  2.50091    1.5159    -0.295805  -0.294445  -1.51195    1.0864    
C  3.85928    1.61951   -0.34915    1.39222   -0.629337   0.736085  
H  6.36595    1.28806    1.92189    0.819563   0.0407806 -0.245184  
H  7.86076    0.403282   1.28699   -0.531353   0.304931  -0.528744  
H  6.32899   -0.408561   1.74286    0.638677  -0.495627   0.563073  
H  6.27413    0.660244  -2.00352   -0.0979187  0.5943    -1.04282   
H  7.85891    0.468671  -1.17422    0.0636111  0.342067   0.129615  
H  6.71492   -0.873102  -1.33303    0.291437  -0.31234   -0.20368   
H  4.55669   -1.59216    0.416801   0.905028  -0.78337    0.270114  
H  2.2032    -1.72428    0.620105   0.173901   0.137545   0.222202  
H -0.0178467  1.3687     0.819026   0.477002  -0.325793  -0.188149  
H  0.0579801 -1.29332   -0.687116  -0.397211   0.220151   0.211427  
H -1.94277   -0.757114   1.9671    -0.263933  -0.310223   0.00542802
H -4.43651   -0.816004   2.07645    0.238493   0.0676707 -1.00501   
H -4.45358   -0.0231578 -2.23311    0.0427774  0.0948035  0.601801  
H -2.05058    0.230434  -2.17716    0.504217  -0.0873145 -0.356694  
H  1.85443    2.32408   -0.483274  -0.349636   1.02378   -0.292851  
H  4.30309    2.60522   -0.4342     0.146055  -0.261249  -0.486417  
36
Energy=-234.04043913 Properties=species:S:1:pos:R:3:forces:R:3
C  2.85325    5.46662    0.5984     -0.0547408 -0.103706  -0.191565 
N  3.50961    4.37189   -0.0825169  -0.269599  -0.221835  -0.0445345
C  4.81804    4.60571   -0.634379    0.0511443  0.536632  -0.193045 
C  2.96673    3.11586   -0.121544   -0.39558    0.0676951 -0.334213 
C  1.61476    2.89172    0.244175    0.625668  -0.871564   0.0338673
C  1.07454    1.62276    0.236494   -0.134388   0.218969   0.195938 
C  1.78849    0.515453  -0.217277    0.784485  -0.212243  -0.235261 
C  1.25986   -0.817143  -0.232862   -0.0211982 -0.59068   -0.347274 
C  0.0344722 -1.18918    0.191469    0.135161  -0.590956  -0.174326 
C -0.508918  -2.53637    0.143066   -0.365112   0.75123    0.147042 
C  0.0161328 -3.56326   -0.628894    0.28354   -0.412522  -0.147564 
C -0.503844  -4.83647   -0.596145   -0.0586549 -0.0121107 -0.0221271
C -1.62959   -5.09373    0.188258    0.336631   0.409948  -0.520765 
N -2.13075   -6.41881    0.228657   -0.140312   0.297019   0.460046 
O -1.48408   -7.30417   -0.279881    0.324065  -0.327197  -0.366302 
O -3.17139   -6.59359    0.823805   -0.604247  -0.172859   0.222132 
C -2.26727   -4.03613    0.851946   -0.289943  -0.975462   0.507258 
C -1.6969    -2.79871    0.854895    0.237505   0.331493  -0.105225 
C  3.10765    0.740406  -0.66778    -0.162964   0.872716   0.375413 
C  3.6851     2.00488   -0.609335   -0.384006  -0.712869  -0.0136589
H  3.59179    6.24617    0.764742   -0.0722297  0.0816419  0.0779516
H  2.45245    5.15223    1.56493     0.0590152 -0.0328581 -0.0351064
H  2.02595    5.88602    0.00348745  0.164908  -0.0990048  0.0633135
H  5.58109    4.2773     0.0648012   0.360678  -0.219256   0.0706242
H  4.94195    4.08196   -1.59662    -0.0538966  0.303966   0.35063  
H  4.97271    5.69258   -0.781539   -0.170472  -0.563477  -0.118194 
H  0.983828   3.662      0.601716   -0.202456   0.721741   0.168845 
H  0.0685448  1.46751    0.624309    0.246902   0.222093  -0.231323 
H  1.90992   -1.5944    -0.662301   -0.201003   0.467059   0.250958 
H -0.618162  -0.459806   0.627671   -0.188358   0.167896   0.170323 
H  0.85049   -3.38849   -1.27557     0.321479   0.157967  -0.121125 
H -0.055151  -5.628     -1.19056    -0.164863   0.116163   0.214059 
H -3.15997   -4.27148    1.44007     0.304296   0.184196  -0.311515 
H -2.15703   -1.9933     1.40146    -0.0788242  0.0599651  0.0901337
H  3.72964   -0.0641218 -1.02456    -0.15891   -0.172103  -0.0356044
H  4.70747    2.05015   -0.954973   -0.063722   0.322311   0.150192 
36
Energy=-233.431829992 Properties=species:S:1:pos:R:3:forces:R:3
C  5.50439    1.31028   -3.5704    -0.043061   -0.106062  -0.0163913 
N  4.59993    0.181335  -3.54818   -0.391857   -0.338149  -0.110055  
C  4.80141   -0.851628  -4.52985   -0.0835768   0.152241  -0.554024  
C  3.64919    0.0237507 -2.57601   -0.320987    0.433904  -0.127811  
C  3.30835    1.09121   -1.70643   -0.236809   -1.03357    0.345343  
C  2.374      0.925568  -0.705571   0.00589628  0.199712   0.10632   
C  1.65066   -0.255815  -0.554311  -0.136707   -0.893501  -0.579082  
C  0.650936  -0.494739   0.446513  -0.815903   -0.0177007  0.886141  
C  0.0684908  0.466836   1.19229    0.282446    1.38903    1.0637    
C -0.87496    0.427655   2.31747    0.0481593  -2.38629   -1.12224   
C -1.08974    1.27866    3.39253    0.337484    0.391112  -0.34232   
C -2.09713    1.05955    4.3034    -0.384988   -0.231761   0.0614378 
C -2.89021   -0.0828309  4.18192    0.694492    0.0246956 -0.397488  
N -3.95986   -0.285752   5.08993    0.071938    0.251554   0.485703  
O -4.06744   -1.35743    5.6382    -0.0614076  -0.608471  -0.133923  
O -4.66791    0.669661   5.32131   -0.24007     0.366869  -0.00350524
C -2.58883   -1.03318    3.19621   -1.07917    -0.223957   0.478896  
C -1.62815   -0.762772   2.26856   -0.168341    0.0034363  0.308395  
C  1.91824   -1.29636   -1.47051    0.882949    0.569794  -0.23479   
C  2.90035   -1.16406   -2.44708   -0.65053     0.0654045  0.772976  
H  6.10552    1.26368   -2.66635    0.30698     0.224992   0.165757  
H  4.95857    2.25668   -3.57936    0.00238323 -0.0358455 -0.0886347 
H  6.17765    1.29379   -4.44258   -0.438648   -0.219903   0.309321  
H  5.8111    -1.24533   -4.46304    0.218276   -0.254043   0.0918605 
H  4.07208   -1.66828   -4.40042    0.597552    0.549988  -0.332634  
H  4.69828   -0.420193  -5.54479   -0.110658   -0.193699   0.291361  
H  3.79468    2.03028   -1.73581    0.488714    0.511532  -0.216359  
H  2.21185    1.72822    0.0127528  0.0411934  -0.124812  -0.320898  
H  0.333742  -1.53494    0.615281   0.390321    0.4335    -0.272013  
H  0.36466    1.48848    1.063      0.499264    0.462105  -0.446755  
H -0.470457   2.13859    3.54045    0.27619     0.354562  -0.127021  
H -2.25993    1.75778    5.1202    -0.0443918  -0.183957  -0.214867  
H -3.2186    -1.92701    3.14443    0.346517    0.273205   0.0337353 
H -1.4241    -1.46805    1.48111   -0.193367   -0.018431   0.0314172 
H  1.40939   -2.24476   -1.41545   -0.183061    0.0539167  0.129587  
H  3.03529   -2.03485   -3.07182    0.0927741   0.158598   0.078858  
36
Energy=-233.172246603 Properties=species:S:1:pos:R:3:forces:R:3
C  5.9602    3.54364     0.153566  -0.175747  -0.196125    0.0974283
N  4.52217   3.64809     0.0342873 -0.403908  -0.408703   -0.398411 
C  3.97402   4.92386    -0.344151   0.185474   0.409962    0.39625  
C  3.70034   2.55969     0.151853   0.0345444 -0.18963     0.485248 
C  4.17766   1.3376      0.690818  -1.06294    0.051375   -0.48607  
C  3.36068   0.230067    0.78068   -0.254522  -0.611832   -0.0196585
C  2.01005   0.275191    0.440822  -1.93479    0.734796   -2.0385   
C  1.05217  -0.815676    0.19102    1.0959    -0.994777    1.95135  
C -0.209139 -0.876497   -0.283791   0.659598   0.31131     0.89801  
C -1.11267  -2.01127    -0.156155   0.381999  -0.25537    -1.21679  
C -1.10287  -2.95213     0.864027   0.233588   0.0824885   0.178477 
C -1.98784  -4.00505     0.890656  -0.345591  -0.317553   -0.281014 
C -2.88318  -4.1707     -0.167505   0.842606   0.921394    0.27297  
N -3.82018  -5.23142    -0.0882518 -0.468428  -0.751031   -0.65534  
O -4.97621  -4.99622     0.174292  -0.0389457  0.33898     0.14827  
O -3.39496  -6.3341     -0.35464    0.170171  -0.319845    0.144789 
C -2.80339  -3.32262    -1.28106   -1.30617   -0.676963    0.265322 
C -1.96254  -2.25078    -1.25487    0.296976   0.413352    0.321504 
C  1.50154   1.51146    -0.0139315  1.30716    0.88166     0.0425471
C  2.32796   2.62034    -0.166179  -0.537042  -0.794436    0.264564 
H  6.22375   3.81917     1.17113    0.369513   0.0517548   0.242498 
H  6.47647   4.21579    -0.535895  -0.224516  -0.00311216 -0.0249598
H  6.31461   2.51778    -0.0368457 -0.223808   0.460949   -0.0348996
H  4.33421   5.21314    -1.32677   -0.0467787  0.0799475  -0.358182 
H  2.87182   4.89698    -0.342673   0.814571   0.235749    0.0769955
H  4.32661   5.70117     0.361779  -0.221059  -0.267804   -0.137565 
H  5.18499   1.19538     0.981156   0.654573   0.133919    0.210082 
H  3.78386  -0.722246    1.09778   -0.0518332  0.221487    0.0294033
H  1.46929  -1.72391     0.651719  -0.393868  -0.125733   -0.334104 
H -0.650445 -0.00575089 -0.725657  -0.159428   0.189752   -0.315576 
H -0.399018 -2.87992     1.66668    0.22773    0.242207    0.277839 
H -1.97568  -4.71145     1.71651   -0.0841395  0.174848   -0.184309 
H -3.50699  -3.49574    -2.10154    0.405694   0.104328    0.216704 
H -1.93049  -1.56909    -2.08758   -0.0143484  0.0344153  -0.115712 
H  0.470697  1.62728    -0.306144   0.0551956 -0.104908    0.106407 
H  1.83393   3.50197    -0.547529   0.212573  -0.0568535  -0.0255671
36
Energy=-233.318246751 Properties=species:S:1:pos:R:3:forces:R:3
C  5.95911   2.93167   -1.42331   -0.114989   -0.191778   -0.148678  
N  5.73479   1.52483   -1.17152   -0.0731746   0.259781    0.350962  
C  6.88033   0.657411  -1.25716   -0.0828513  -0.419572    0.447733  
C  4.51788   1.04761   -0.765022  -0.401572   -0.0736974  -0.380839  
C  3.35222   1.85145   -0.847866   0.102969   -0.94292     0.668584  
C  2.13086   1.38448   -0.409238  -0.378906   -0.0751055   0.0728012 
C  1.95577   0.0789549  0.0454099  1.1566     -1.04299    -0.147505  
C  0.733804 -0.530065   0.494344  -1.75518     0.159959    0.330411  
C -0.486789 -0.18784    0.0327332  0.770682    0.905559    0.950118  
C -1.79857  -0.587941   0.541669  -0.0139542  -1.80047    -0.135144  
C -2.50446  -0.117227   1.63995    0.4237      0.335002   -0.173985  
C -3.72678  -0.638166   1.99645   -0.413788   -0.498556    0.00454782
C -4.2483   -1.71172    1.27238    1.12645     0.237812    0.0808192 
N -5.52044  -2.22631    1.62708   -0.661924    0.0285862   0.0116497 
O -5.72764  -2.50343    2.78507    0.126817   -0.0235955   0.379521  
O -6.35379  -2.30193    0.751009  -0.00820584 -0.196656   -0.342138  
C -3.47983  -2.30172    0.258983  -1.51741    -0.152723   -0.127095  
C -2.30213  -1.7283    -0.116219   0.222852    0.402491    0.0595929 
C  3.09204  -0.759256   0.0493795  0.565017    1.02576    -0.0896094 
C  4.34203  -0.283306  -0.333726  -0.861387   -0.111583    0.179731  
H  6.96385   3.17367   -1.08753    0.117589    0.154993   -0.0103876 
H  5.24743   3.5521    -0.873546   0.158386   -0.125608   -0.0132398 
H  5.87587   3.1798    -2.49371    0.0184409  -0.0912592   0.16349   
H  7.01522   0.323085  -2.28136    0.237829    0.00277489 -0.319812  
H  7.80033   1.14878   -0.899751  -0.386059   -0.131676   -0.113259  
H  6.68628  -0.250243  -0.652705   0.489565    0.644412   -0.253132  
H  3.37265   2.85597   -1.17918    0.228413    0.60674    -0.301143  
H  1.27705   2.06048   -0.385617   0.201697   -0.146305   -0.138241  
H  0.786058 -1.29841    1.2805     0.135692    0.346929   -0.452016  
H -0.573962  0.567141  -0.722647   0.174133    0.303218   -0.434685  
H -2.11145   0.674174   2.24337    0.245565    0.378103    0.0509031 
H -4.27029  -0.231408   2.84517    0.0575433  -0.120529   -0.237304  
H -3.91184  -3.15532   -0.272929   0.299604    0.263725    0.228478  
H -1.72999  -2.14952   -0.925142   0.0524901  -0.0674616  -0.0610035 
H  3.04306  -1.77875    0.395309  -0.235632   -0.0325727  -0.0118873 
H  5.14108  -1.00669   -0.263013  -0.00699242  0.189215   -0.0882382 
36
Energy=-233.303639936 Properties=species:S:1:pos:R:3:forces:R:3
C  6.98485  -0.224522   1.08048    -0.327418   -0.0589464   0.0688017
N  6.11104   0.127518  -0.0175639   0.392111   -0.158934   -0.0870506
C  6.73909   0.516933  -1.25267    -0.224205    0.381596   -0.252097 
C  4.75147  -0.0170663  0.0497828  -0.338891    0.294899    0.40683  
C  4.09971  -0.235184   1.29053    -0.430782   -0.214157   -1.17257  
C  2.73368  -0.413158   1.35728    -0.873446   -0.261914   -0.0482696
C  1.91462  -0.294608   0.236191    0.706023    0.437022   -1.87986  
C  0.488638 -0.492569  -0.00329417 -1.54163    -0.242315    1.51581  
C -0.439927  0.482987  -0.0814373   0.640546   -0.654069   -0.276294 
C -1.88375   0.31361   -0.121683   -0.219539    0.378187   -0.0168233
C -2.5377   -0.679544  -0.837275    0.0700561  -0.314305    0.0472583
C -3.89977  -0.855741  -0.758212   -0.496658    0.223847   -0.0360846
C -4.65793   0.0251449  0.0150993   0.901914    0.244009   -0.471851 
N -6.05713  -0.178379   0.113846   -0.413186   -0.286106    0.261373 
O -6.68268  -0.384259  -0.899547   -0.0362649  -0.0575245  -0.432653 
O -6.53977  -0.193834   1.22493    -0.0469108   0.274724    0.336644 
C -4.03621   1.12713    0.61903    -1.14154    -0.473655    0.602967 
C -2.67923   1.24324    0.57817     0.707775   -0.0768067  -0.248443 
C  2.54304   0.0103163 -0.990938    1.14404    -0.0275977   0.677144 
C  3.92584   0.133132  -1.08337    -0.496823   -0.0279055   0.178023 
H  6.49047   0.0866516  1.99677     0.287156   -0.00744712  0.217223 
H  7.94904   0.284801   1.01268    -0.23448     0.0207769  -0.12296  
H  7.17222  -1.30918    1.13193    -0.0571779   0.142208   -0.0473155
H  7.81352   0.370595  -1.19674    -0.00453945 -0.200171   -0.0118846
H  6.32861  -0.0472428 -2.10637     0.300752    0.196267    0.238109 
H  6.57693   1.60091   -1.41257    -0.0505903  -0.319511   -0.189748 
H  4.62598  -0.340175   2.20225     0.448397   -0.0607345   0.47546  
H  2.27569  -0.6853     2.30739     0.111186    0.201308   -0.149051 
H  0.133633 -1.53237    0.059232    0.116468    0.352353   -0.0189822
H -0.128317  1.5071    -0.129275    0.269498    0.368431    0.260847 
H -1.99148  -1.34279   -1.47495     0.362228   -0.230102   -0.0836722
H -4.38205  -1.65945   -1.30834     0.0312898   0.195448    0.184393 
H -4.66563   1.80886    1.19979     0.334738   -0.166602   -0.292387 
H -2.19196   2.0619     1.07967     0.0304913   0.103194    0.0645693
H  1.98211   0.108805  -1.90586    -0.198872    0.0188586   0.0926867
H  4.29477   0.339787  -2.07733     0.278285    0.00567506  0.209864 
36
Energy=-233.297612584 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81719   1.10725   -0.553893  -0.104412  -0.0405444   0.0243893
N  6.07399   0.401753   0.467372   0.426474  -0.285039   -0.0337797
C  6.76559   0.0708856  1.68534    0.484171   0.0960253  -0.0121829
C  4.73781   0.131032   0.344069  -0.211768  -0.390861   -0.491131 
C  4.0751    0.271182  -0.902121  -0.378241  -0.0952559   1.0035   
C  2.72246   0.0300217 -1.02198   -0.197356   0.168971    0.0339423
C  1.95812  -0.451805   0.0388654  0.90113    1.14008     0.928083 
C  0.517714 -0.527447  -0.0521845 -1.88268   -0.891958   -0.417751 
C -0.445764  0.39823   -0.238956   1.58827   -0.5212     -0.369807 
C -1.87774   0.209189  -0.433107  -0.683236  -0.236041    0.842127 
C -2.48189  -0.300571  -1.57382    0.310341  -0.164814   -0.0658303
C -3.8266   -0.587479  -1.61808   -0.541752   0.256362    0.0925766
C -4.62191  -0.30277   -0.506687   0.856217   0.519546   -0.31446  
N -6.00121  -0.625843  -0.551596  -0.32755   -0.414016    0.14798  
O -6.6046   -0.437787  -1.58176   -0.0363838  0.137945   -0.412946 
O -6.48615  -1.13086    0.437077  -0.0936883  0.0881266   0.423861 
C -4.06009   0.355747   0.596192  -1.17228   -0.724923    0.223155 
C -2.71544   0.571278   0.641118   0.647656   0.0816433  -0.286183 
C  2.62571  -0.679769   1.26202    0.330615   0.315106   -0.721611 
C  3.97676  -0.384039   1.41354   -0.525796  -0.177669   -0.290134 
H  6.48524   2.14191   -0.54311    0.0956721  0.394459   -0.245197 
H  6.62572   0.68857   -1.54471    0.0945631 -0.0301937   0.0648572
H  7.90431   1.08399   -0.375391  -0.54015   -0.132898    0.0700885
H  6.33313   0.619971   2.51625   -0.0955789 -0.00277865  0.360822 
H  6.7196   -1.01188    1.88802    0.0485157  0.305448   -0.0120234
H  7.82391   0.389841   1.61403   -0.550187  -0.325932   -0.0272767
H  4.56109   0.628494  -1.77125    0.527011   0.24775    -0.431026 
H  2.22161   0.249357  -1.96409    0.160546  -0.141081    0.177764 
H  0.208824 -1.58208    0.0066275 -0.336671   0.299084    0.0638515
H -0.180613  1.43535   -0.286578   0.371679   0.481899    0.0730161
H -1.90906  -0.487453  -2.45803    0.399559  -0.170757   -0.174871 
H -4.26795  -1.01197   -2.51597    0.0280767  0.0600892   0.270743 
H -4.71861   0.582426   1.44069    0.321101   0.0283117  -0.332467 
H -2.27136   1.03441    1.50566    0.0381812  0.029711    0.111862 
H  2.1047   -1.04184    2.13316   -0.23539   -0.038816   -0.0830358
H  4.37183  -0.573255   2.4009     0.283339   0.134221   -0.190905 
36
Energy=-233.441470753 Properties=species:S:1:pos:R:3:forces:R:3
C  7.07132   0.202937   0.604926 -0.265274   -0.049967   -0.197781  
N  5.88663   0.297597   1.43      0.4909     -0.0165865  -0.0819649 
C  6.08317   0.761689   2.7783   -0.366964    0.698339    0.0845391 
C  4.62921   0.0666009  0.940733  0.0509426  -0.496456   -0.113468  
C  4.43751  -0.563461  -0.315488 -1.00026     0.505085    0.55295   
C  3.17247  -0.768389  -0.825236 -0.456907   -0.17444    -0.321081  
C  2.02229  -0.459426  -0.10178  -1.2716      2.11335     1.43012   
C  0.63814  -0.326902  -0.583725  0.349932   -1.86883    -1.27604   
C -0.469035  0.322969  -0.169138  0.813828   -0.149127   -0.140554  
C -1.81079   0.183743  -0.711674 -0.00918791  0.213862    0.353102  
C -2.09387  -0.035719  -2.05249   0.0470413  -0.224686   -0.260312  
C -3.37706  -0.251937  -2.49881  -0.412229   -0.113977    0.0314032 
C -4.43505  -0.189563  -1.59023   0.699588    0.311202    0.250452  
N -5.7524   -0.460762  -2.0384   -0.0811953   0.117055   -0.546295  
O -6.6436    0.295181  -1.73022  -0.271502    0.244118    0.507651  
O -5.89198  -1.40921   -2.77911   0.0160694  -0.373769   -0.20196   
C -4.186     0.184907  -0.262304 -1.04338    -0.469077   -0.217982  
C -2.90171   0.331439   0.168599  0.639251    0.168913   -0.00163501
C  2.20032   0.08721    1.18789   1.40951     0.131979   -0.0550139 
C  3.46998   0.354623   1.69007  -0.632526   -0.30032    -0.169056  
H  6.8655   -0.53183   -0.168753  0.400262    0.0216764  -0.0517469 
H  7.9406   -0.12703    1.17862  -0.217904    0.0102382   0.064423  
H  7.32168   1.16167    0.122856 -0.0946161  -0.112737    0.114139  
H  5.6902    0.0289431  3.47659   0.0628098  -0.212155    0.254826  
H  7.14541   0.957284   2.99958  -0.549636   -0.122261   -0.244843  
H  5.49616   1.68849    2.931     0.435845   -0.123166    0.0877398 
H  5.24144  -0.839944  -0.945169  0.539387   -0.114922   -0.317153  
H  3.05997  -1.15562   -1.83713   0.0746112  -0.00372232  0.221003  
H  0.528235 -1.05166   -1.40455  -0.443486    0.378123   -0.0798359 
H -0.399395  1.02487    0.637507  0.0420227   0.144969    0.437651  
H -1.3108   -0.0443517 -2.7816    0.398049   -0.0512335  -0.109222  
H -3.5664   -0.448683  -3.55078  -0.0439075  -0.00928804  0.275748  
H -5.0425    0.244532   0.416703  0.401155    0.0997887  -0.22754   
H -2.70194   0.573125   1.19856  -0.0102778  -0.00762425  0.139045  
H  1.36253   0.362708   1.80728  -0.0813129  -0.124434   -0.123885  
H  3.4812    0.798019   2.67498   0.380956   -0.0399188  -0.0674221 
36
Energy=-233.242559864 Properties=species:S:1:pos:R:3:forces:R:3
C  6.31889    -0.840291   2.81924  -0.140678   0.0413936  0.125306 
N  5.21527     0.0950996  2.81916  -0.101389  -0.196173  -0.516179 
C  5.37922     1.31895    3.55866  -0.328608   0.0256063  0.372411 
C  4.09581    -0.105031   2.05719  -0.209972  -0.417584   0.264765 
C  3.8347     -1.36354    1.45737  -0.758554   0.915157  -0.327266 
C  2.72426    -1.55865    0.662995 -0.383307  -0.231472  -0.446547 
C  1.75717    -0.571388   0.484674 -0.643418   2.8224    -0.765326 
C  0.683102   -0.466682  -0.517709 -0.439676  -2.41493    0.219053 
C -0.159905    0.511662  -0.907879 -0.167642   1.55525    0.29629  
C -1.37756     0.53558   -1.72767   0.888976  -2.50346    0.350603 
C -2.0847      1.58301   -2.30119   0.318025   0.396868   0.190288 
C -3.14152     1.36565   -3.15467  -0.147098  -0.161102   0.0451875
C -3.55703     0.0569712 -3.4066    0.378202   0.0692557  0.389633 
N -4.60802    -0.165094  -4.33185  -0.233427   0.331207   0.499832 
O -5.08704    -1.26996   -4.43417   0.0320578 -0.620049  -0.0813448
O -5.0185      0.810421  -4.92139  -0.208034   0.367717  -0.544826 
C -2.95662    -1.00509   -2.71584  -0.500531  -0.482427  -0.895507 
C -1.87198    -0.769491  -1.92552  -0.315569  -0.0159925 -0.181947 
C  1.96159     0.657601   1.14916   1.40052   -0.222855   0.676197 
C  3.1068      0.888398   1.9048   -0.778924  -0.18141   -0.305932 
H  7.23168    -0.276801   2.6457    0.269042  -0.0376932 -0.0124421
H  6.20953    -1.58264    2.02513   0.112031   0.263996   0.179937 
H  6.4115     -1.37457    3.77852  -0.0985495  0.158135  -0.150209 
H  6.41808     1.45642    3.84291   0.113216   0.021073  -0.150792 
H  5.03271     2.18815    2.97556   0.285781  -0.308292   0.289935 
H  4.80133     1.2509     4.50115   0.0600437  0.223973  -0.29619  
H  4.50206    -2.1812     1.53016   0.433003  -0.449893   0.195166 
H  2.60711    -2.50132    0.129904  0.0263672  0.123977   0.192083 
H  0.489078   -1.48552   -0.885728 -0.0180726  0.324384  -0.337323 
H -0.00768968  1.51233   -0.556196  0.549475   0.527033   0.374485 
H -1.82084     2.59879   -2.09275   0.319484   0.365158   0.0741763
H -3.65981     2.20477   -3.61122   0.127941  -0.275682   0.0447385
H -3.32282    -2.01572   -2.92256   0.104078   0.391916   0.188134 
H -1.37762    -1.58708   -1.42925  -0.143043  -0.0560208 -0.0526483
H  1.26609     1.47542    1.05487  -0.0535358 -0.163121  -0.0242133
H  3.16711     1.874      2.34266   0.251786  -0.186344   0.120474 
36
Energy=-232.932559116 Properties=species:S:1:pos:R:3:forces:R:3
C -2.77196   4.28923  -1.10627    0.0326051 -0.263568   -0.0611503 
N -1.62742   3.66096  -1.72931   -0.170134  -0.0746594   0.0466435 
C -1.16003   4.19634  -2.98076   -0.383194   0.233244   -0.247333  
C -0.932091  2.65478  -1.11451   -0.236492  -0.581934    0.0908302 
C -1.46351   1.98342   0.0162807  1.0985     0.00377234 -0.415573  
C -0.751168  0.991318  0.656956   0.577543  -0.473712    0.578555  
C  0.47408   0.531131  0.178674   2.10231    0.655544   -1.6258    
C  1.51807  -0.345488  0.729451  -1.00447   -1.38697     1.5625    
C  2.29719  -1.25832   0.113212  -1.74939    0.316486   -0.160162  
C  3.01091  -2.39233   0.700192   1.34046    0.906966    1.29746   
C  2.53171  -3.63415   1.09306   -0.376512   0.409403   -0.386458  
C  3.34919  -4.58127   1.66507    0.67905   -0.19815     0.296953  
C  4.68618  -4.26719   1.91524   -0.90946    1.00011    -0.237047  
N  5.53656  -5.25394   2.4742     0.383032  -0.894287    0.201385  
O  5.4517   -5.48573   3.6573    -0.0960507  0.166421    0.273445  
O  6.25832  -5.86044   1.71333    0.153159   0.153523   -0.187082  
C  5.1495   -2.96695   1.66963    1.02949   -1.17452     0.0737384 
C  4.33849  -2.06766   1.04505   -0.452878  -0.0151395  -0.246314  
C  0.972379  1.13147  -0.9982    -1.24828    0.949108   -0.240938  
C  0.293118  2.17409  -1.62053    0.209719  -0.505652    0.24143   
H -3.05628   5.1427   -1.71584   -0.108865   0.0256804   0.102331  
H -2.53583   4.64144  -0.0993684  0.0397162 -0.00541232  0.0218222 
H -3.63159   3.60326  -1.03743    0.179241   0.106868   -0.0579373 
H -0.276825  4.80627  -2.8168     0.399883   0.108027   -0.126189  
H -0.930162  3.38988  -3.69657   -0.127979   0.309294    0.21635   
H -1.9296    4.8662   -3.41193    0.329885  -0.513679    0.119856  
H -2.38564   2.25217   0.459777  -0.645521   0.347697    0.0768665 
H -1.13711   0.569621  1.58418   -0.024553   0.0239711  -0.242249  
H  1.48784  -0.358415  1.82947    0.115489  -0.278478   -0.25637   
H  2.33824  -1.28222  -0.957273  -0.173524   0.058146   -0.552908  
H  1.50164  -3.88988   0.957234  -0.391042   0.0342397  -0.214663  
H  2.95286  -5.55582   1.93778    0.141286   0.206973   -0.0918047 
H  6.19795  -2.7508    1.89818   -0.458419   0.0658769  -0.0255027 
H  4.70382  -1.08221   0.811483   0.0564046  0.0885837   0.00859379
H  1.91711   0.839797 -1.42697   -0.0167374 -0.0778774   0.129371  
H  0.783802  2.57276  -2.49635   -0.294264   0.274099    0.0373537 
36
Energy=-233.103139294 Properties=species:S:1:pos:R:3:forces:R:3
C  6.95414  -0.423407   1.24276    -0.208136   -0.197497   0.0348757
N  5.69357  -0.301547   1.94206    -0.32068    -0.308571  -0.204373 
C  5.72773  -0.0145182  3.35191     0.40565    -0.280609   0.207681 
C  4.4945   -0.341802   1.28292    -0.0787717  -0.500114  -0.233782 
C  4.41185  -0.796988  -0.0578993  -0.95968     0.541752   0.491344 
C  3.21021  -0.808305  -0.734733   -0.470689   -0.011088  -0.441007 
C  2.00804  -0.468499  -0.117432   -1.41672     1.9797     1.63706  
C  0.702958 -0.138773  -0.7147     -0.0115547  -1.77987   -1.62299  
C -0.432616  0.436018  -0.267334    0.0823123   0.783872   1.07756  
C -1.7847    0.564527  -0.820967    0.998548   -1.62895   -1.31099  
C -2.72685   1.5749    -0.68839     0.386067    0.196119   0.408445 
C -3.89178   1.58343   -1.4201     -0.196935   -0.262792  -0.275929 
C -4.16697   0.516412  -2.27714     0.719388    0.407911   0.720209 
N -5.35428   0.574655  -3.04904    -0.35439    -0.639511  -0.468678 
O -5.49079   1.45181   -3.86917     0.146244    0.465512   0.0848901
O -6.15679  -0.314074  -2.8651     -0.281172   -0.332719   0.0747252
C -3.30331  -0.587574  -2.3076     -1.00442     0.019776  -0.964513 
C -2.12632  -0.543436  -1.62254    -0.0295503   0.162336   0.0275153
C  2.06548  -0.09821    1.24394     1.49476    -0.092893   0.2261   
C  3.27819  -0.0247732  1.92194    -0.733415   -0.178072  -0.401646 
H  7.7064   -0.728228   1.96527     0.132984   -0.0423229 -0.0342749
H  7.26106   0.525815   0.79729     0.00625116  0.0882583 -0.0378636
H  6.90748  -1.17931    0.442332    0.0230985   0.235864   0.418413 
H  5.87998   1.0482     3.51437    -0.107945    0.360994   0.201635 
H  4.79606  -0.338591   3.8444      0.590499    0.0627249 -0.192962 
H  6.59096  -0.530741   3.81581    -0.453302    0.0690599 -0.179863 
H  5.2628   -1.07975   -0.619298    0.617111   -0.120645  -0.204374 
H  3.19567  -1.06051   -1.79431     0.0446401  -0.0446667  0.219739 
H  0.675886 -0.623258  -1.70245    -0.325558    0.449881  -0.0642551
H -0.444302  0.904002   0.696539    0.476493    0.347126   0.601748 
H -2.56765   2.38391   -0.00645749  0.274082    0.332529   0.215524 
H -4.59918   2.40195   -1.31619     0.186287   -0.185818  -0.103405 
H -3.56223  -1.41545   -2.97526     0.117764    0.228154   0.376299 
H -1.43724  -1.36872   -1.67921    -0.0171381  -0.056466  -0.0505786
H  1.18233   0.188301   1.7911     -0.0332875  -0.100287  -0.139967 
H  3.20115   0.296581   2.95032     0.301166    0.0313269 -0.0923197
36
Energy=-233.074134937 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63825   1.65806   0.812449    0.628939    0.574488  -0.566616 
N -6.04878   0.713703 -0.121246   -3.12934     0.265016  -0.148157 
C -6.8893    0.185396 -1.19079     0.217079   -0.11237    0.490685 
C -4.72539   0.396134 -0.0728404   1.9683      0.0614905 -0.150107 
C -3.72021   1.23331  -0.619864   -1.45946    -0.615606  -0.15412  
C -2.4063    0.909378 -0.583412    0.493966   -0.224152  -0.0224664
C -1.99922  -0.273836  0.0174732   0.757481   -0.44835    0.090867 
C -0.607337 -0.6433    0.121123    0.782305    0.458611   0.0100341
C  0.460375  0.177144  0.00806981 -0.0228369  -0.592185  -0.356577 
C  1.86038  -0.197055  0.0846757  -0.249779   -0.754208   0.0728499
C  2.379    -1.51294  -0.00207336  0.147172    1.06749    0.491044 
C  3.74613  -1.68389   0.10678    -0.683119    0.281605  -0.573073 
C  4.61607  -0.601626  0.177161   -0.050877   -0.0502639 -0.103197 
N  6.02302  -0.846892  0.0916154   0.262413    1.35237    0.812128 
O  6.43328  -1.96885   0.130002    0.00287773 -1.61766   -0.207343 
O  6.7745    0.113038  0.077765   -0.317028    0.422063  -0.239445 
C  4.10905   0.692837  0.302612    0.927473    0.0974523  0.0620569
C  2.75519   0.859954  0.25668     0.0135109   0.0582152  0.0436334
C -2.97149  -1.13128   0.516815    0.721698   -0.508951   0.814311 
C -4.28485  -0.786012  0.518071   -0.901045    0.396708   0.153519 
H -6.36615   1.33617   1.80991    -0.425618   -0.138531   0.490464 
H -7.73903   1.7982    0.676286    1.11412    -0.352503   0.104307 
H -6.11928   2.6244    0.682213   -0.422734    0.19275    0.0137516
H -6.58057  -0.831681 -1.36044    -0.215128   -0.758868   0.0515681
H -7.98648   0.250272 -1.03394     0.868264   -0.0556556  0.388671 
H -6.67204   0.679428 -2.11366     0.0611049   0.740639  -0.88156  
H -4.0202    2.0352   -1.24299    -0.35902     0.908411  -0.0932278
H -1.69224   1.53464  -1.07735     0.269267    0.230954  -0.0607814
H -0.359641 -1.65087   0.387187   -0.294723   -0.490832   0.0886159
H  0.365747  1.21527  -0.222522   -0.44291     0.482388   0.0262401
H  1.751    -2.37751  -0.1061     -0.172103    0.0164614 -0.0455661
H  4.11061  -2.67022   0.00163521  0.601137   -0.707214   0.0419153
H  4.79621   1.53854   0.446692   -0.361845   -0.502201  -0.183287 
H  2.35431   1.84319   0.362542   -0.157303    0.468488   0.0291536
H -2.69773  -2.03458   1.06359     0.181558    0.163323  -0.334465 
H -4.98181  -1.38689   1.06878    -0.353801   -0.309371  -0.155824 
36
Energy=-231.399864992 Properties=species:S:1:pos:R:3:forces:R:3
C  2.17255   1.27353    4.3534   -0.0399359 -0.465602   -0.648702
N  1.45162   0.0339096  4.11198   1.31982    0.0256637   1.617   
C  1.5255   -1.0625     5.07296   0.0083907  0.522312   -0.385654
C  0.598148 -0.0740383  3.05628  -1.77423    0.174422   -1.4563  
C -0.700593  0.494886   3.06492   1.2607    -0.993737    0.914513
C -1.553     0.374577   2.02015  -0.493608  -0.426458   -0.783431
C -1.16178  -0.314664   0.880558  0.808529   0.524401   -0.492012
C -1.94599  -0.335274  -0.339156 -1.1974    -0.00700541 -2.50374 
C -1.7816    0.272108  -1.53498   2.90317    1.40751    -1.18536 
C -2.35714   0.439809  -2.93709  -1.85279   -2.30592     1.79405 
C -1.96433   0.560572  -4.29324  -0.205279   0.18995     1.69989 
C -2.93954   0.45487   -5.26686   0.245051  -0.437625    0.722467
C -4.25214   0.118882  -4.95503   0.0905435 -0.0838505   0.143168
N -5.16643  -0.168458  -6.01739  -1.18765    0.818407    0.600546
O -4.75277  -0.278314  -7.13336   1.02776   -0.303588   -1.16918 
O -6.35951  -0.194012  -5.76782   0.0894829 -0.199623    0.585683
C -4.6523    0.0378948 -3.62021  -1.06964    0.0839915  -0.58638 
C -3.70278   0.202261  -2.65358  -1.206      0.211802   -0.924008
C  0.088173 -0.92078    0.870004 -0.0318859  0.220334   -1.30335 
C  0.958352 -0.763569   1.90064   0.631174   0.330518    0.902987
H  3.0628    0.986401   4.89891   0.0551424  0.326742    0.492748
H  1.59194   2.08982    4.84984   0.33309   -0.621583   -0.196198
H  2.54804   1.62327    3.37523  -0.32172    0.212156    0.275663
H  0.539614 -1.48607    5.1576   -0.363164  -0.599564   -0.204155
H  2.28569  -1.8504     4.88871  -0.328813   0.400071   -0.346153
H  1.71797  -0.658239   6.04378   0.381255   0.389174    0.691981
H -1.08418   0.854362   3.98413  -0.0411521  0.714798    0.666551
H -2.55      0.753972   2.10298  -0.332949   0.310672   -0.1274  
H -2.76507  -1.02475   -0.306671 -0.622637  -0.50251     0.182757
H -0.989197  0.961823  -1.72529   1.60292    0.504109    1.4391  
H -0.953369  0.77106   -4.58706   0.215102  -0.0335295   0.114167
H -2.61525   0.511408  -6.27104  -0.0130934  0.103288   -0.87952 
H -5.70879  -0.14075   -3.37511   0.580641  -0.0464225  -0.220398
H -3.99769   0.153727  -1.62921  -0.289262  -0.0735779   0.240539
H  0.469388 -1.40816   -0.028327 -0.408491   0.0238442   0.131427
H  1.97225  -1.09236    1.78227   0.226943  -0.393566    0.196719
36
Energy=-232.318072119 Properties=species:S:1:pos:R:3:forces:R:3
C -6.70669   0.468846  -1.78096   0.35111   -0.43497   -0.430308 
N -5.41607   0.550093  -2.44724  -1.19847    0.874146  -0.998636 
C -5.28721   1.09704   -3.79534  -0.544206  -0.162719   0.668309 
C -4.27908   0.289789  -1.74436   1.88929    0.115956   1.50514  
C -3.70806   1.22542   -0.844907 -0.712315  -0.323155  -1.51847  
C -2.56996   0.970524  -0.157608  0.870377  -0.255743   0.152324 
C -1.92498  -0.249107  -0.310187  0.292097  -0.411505  -0.0381899
C -0.707797 -0.632029   0.370311  1.50583    1.1105     1.30525  
C  0.252456  0.219322   0.793437  0.323601  -0.21548   -2.07155  
C  1.61254  -0.012145   1.31847  -0.0199864 -1.37494    0.765995 
C  2.83531  -0.440041   0.744202 -1.43803    0.195818   0.668071 
C  3.88572  -0.736786   1.59198  -0.410323   0.753828  -0.034104 
C  3.80677  -0.512781   2.96188  -0.181925  -0.121122  -0.4187   
N  4.99681  -0.679163   3.73884  -0.33358    0.669859   1.52401  
O  5.66006  -1.66816    3.636     0.493121  -1.12537   -0.894242 
O  5.24472   0.178564   4.56903  -0.381907   0.3563    -0.264116 
C  2.59373  -0.129567   3.53644   0.988918   0.0456945  0.849549 
C  1.53571   0.105858   2.70689   0.289931  -0.038238   0.129487 
C -2.4408   -1.16111   -1.22236   0.317289  -0.962827   0.776966 
C -3.60516  -0.921998  -1.87902  -1.06476    0.228627  -0.282327 
H -7.42697   0.85051   -2.49378  -0.334388   0.423123   0.310902 
H -6.78102   0.949673  -0.774393  0.19841   -0.183127  -0.862868 
H -6.94141  -0.607443  -1.69955  -0.063735   0.156728   0.473711 
H -6.27716   1.0404    -4.21408  -0.428474   0.453363  -0.309509 
H -4.85843   2.11394   -3.91652  -0.283666  -0.303441   0.49911  
H -4.70973   0.435614  -4.40525   0.768022  -0.527981  -0.290231 
H -4.0718    2.21981   -0.858293 -0.692557   0.650772   0.278194 
H -2.13495   1.73614    0.450169  0.108025   0.167889   0.391546 
H -0.574827 -1.64209    0.701107 -0.0918936 -0.591994  -0.426107 
H  0.236236  1.26254    0.567007 -0.713704   0.73062   -0.344836 
H  2.96103  -0.581069  -0.312672 -0.184269   0.0211223 -0.152084 
H  4.79735  -1.0177     1.13728   0.826494  -0.366028  -0.112625 
H  2.5097   -0.0383213  4.62858   0.0946897  0.0327679 -0.615908 
H  0.599784  0.388645   3.13437  -0.413207   0.106352   0.213064 
H -2.01367  -2.15986   -1.32195   0.21378    0.370044   0.0493369
H -4.06357  -1.71654   -2.43459  -0.0395878 -0.0648738 -0.496151 
36
Energy=-231.192046676 Properties=species:S:1:pos:R:3:forces:R:3
C -5.48812  -0.402384  -3.66593    0.805847   -0.0974538  0.159306 
N -4.89667  -1.43779   -2.83525   -0.790891   -1.06358   -1.16276  
C -5.37214  -2.8163    -2.92228   -0.115272    0.56191   -0.247774 
C -3.79685  -1.19612   -2.06938    2.14416     0.581199   0.717182 
C -2.48669  -1.15152   -2.60971   -1.56473    -0.881224   0.094949 
C -1.39303  -0.925161  -1.84466    0.663705   -0.0663378  0.809357 
C -1.53211  -0.712446  -0.480036  -0.591828    0.914961   0.313911 
C -0.436546 -0.290209   0.371405   1.78603     0.949527   1.689    
C -0.15471   0.885991   0.973934  -1.93352     3.26031   -0.0197769
C  0.85862   1.63714    1.83268    0.833338   -3.48085   -0.197775 
C  1.02434   2.78707    2.644     -0.444512   -1.14488   -1.24371  
C  2.19745   2.91433    3.36354   -0.567022   -0.613687  -0.150579 
C  3.14723   1.89966    3.40093    0.235818   -0.0257663 -0.501674 
N  4.28408   2.01996    4.26393   -0.87547     0.946195   1.0549   
O  5.04739   1.10996    4.39751    0.725051   -1.24421   -0.567639 
O  4.34824   3.02085    4.95709   -0.0834026   0.433184  -0.270852 
C  3.00765   0.783835   2.57395    1.10949    -0.153151   0.356513 
C  1.87762   0.683789   1.815      1.59288     0.188148   0.69089  
C -2.80153  -0.799624   0.0774773  0.430261    0.876153   0.86859  
C -3.90199  -0.984132  -0.696528  -0.828033   -0.0539642 -0.820349 
H -6.29965   0.0208091 -3.08722   -0.764644    0.144724  -0.293969 
H -5.80028  -0.745116  -4.68327    0.191763    0.152363   0.886374 
H -4.75508   0.418939  -3.75656   -0.118744   -0.39329   -0.240345 
H -5.78797  -2.91347   -3.9103     0.0890329  -0.447625  -0.670163 
H -4.66606  -3.64413   -2.70147    0.00998309  0.98084   -0.237304 
H -6.21366  -2.93705   -2.27403   -0.707115   -0.264525   0.876198 
H -2.34107  -1.49625   -3.6003    -0.0513953   0.177915  -0.9624   
H -0.418767 -0.977571  -2.28382    0.404772    0.210165  -0.136869 
H  0.228951 -1.08752    0.633591   0.411866   -0.734081  -0.0783351
H -0.748793  1.76159    0.83172   -1.98183     0.0153001 -1.21037  
H  0.296944  3.57557    2.68692   -0.240284    0.0192889 -0.0536282
H  2.28054   3.762      3.98909    0.363247    0.63797    0.486149 
H  3.80218   0.0251005  2.53927   -0.427825    0.394469   0.164245 
H  1.76387  -0.158832   1.17024    0.270833   -0.259517  -0.0435694
H -2.97105  -0.566487   1.12951    0.348904   -0.17859   -0.178205 
H -4.87377  -0.867669  -0.258137  -0.330456   -0.341878   0.120482 
36
Energy=-231.726715441 Properties=species:S:1:pos:R:3:forces:R:3
C -6.79713   0.65021     1.51418    0.501944  -0.34288    -0.423938 
N -6.04416   0.724734    0.272373  -1.29643    0.71032    -0.165168 
C -6.6296    1.3051     -0.933565  -0.188628   0.00498196  0.692476 
C -4.71697   0.42043     0.249518   2.38063    0.0200497   0.342358 
C -3.722     1.31372     0.721264  -1.43238   -0.263119   -0.898164 
C -2.40205   1.01536     0.684788   0.853397  -0.273278   -0.359302 
C -1.9804   -0.208814    0.184406   0.209565  -0.366246   -0.236526 
C -0.604172 -0.645135    0.0922323  2.36805    0.960775    0.272764 
C  0.454078  0.154994   -0.164324  -0.221394   1.45015    -2.64693  
C  1.90765   0.00445852 -0.511418  -0.379553  -2.11146     1.25576  
C  2.7983    0.219293   -1.59245   -1.34109   -0.337574    1.16101  
C  4.0978   -0.234296   -1.46719   -0.19779    0.456404    0.662035 
C  4.57208  -0.778373   -0.278886  -0.675194  -0.163669    0.263266 
N  5.96115  -1.08854    -0.122168   0.82115   -0.735994   -1.58736  
O  6.64859  -0.366929    0.537597   0.0900332  0.873479    1.17814  
O  6.43149  -1.99994    -0.781335  -0.636792  -0.168778    0.0379804
C  3.69024  -1.0281      0.773936   1.20766   -0.217071    0.312217 
C  2.39068  -0.636278    0.630369   0.86469   -0.356757    0.0807953
C -2.93483  -1.07898    -0.327203   0.654331  -1.0036      0.467534 
C -4.26104  -0.797033   -0.251118  -1.04125    0.251154    0.340844 
H -7.82022   0.454315    1.21839   -0.388604   0.377264    0.259637 
H -6.6941    1.52491     2.2028    -0.129359  -0.451753   -0.510954 
H -6.47687  -0.272159    2.0307     0.0935339  0.473922    0.0517659
H -7.51192   1.82283    -0.598906  -0.257417   0.724645   -0.036696 
H -6.00137   1.95761    -1.57557   -0.0166884 -0.309995    0.878914 
H -7.00878   0.521509   -1.55419   -0.0985342 -0.818764   -0.785582 
H -4.00287   2.31397     0.925993  -0.40987    0.646083    0.620455 
H -1.68381   1.75144     0.979953   0.326247   0.147296    0.266852 
H -0.340034 -1.64324     0.377467  -0.356566  -0.687352   -0.30893  
H  0.346072  1.18312    -0.43103   -1.37113    0.95386     0.0143274
H  2.49201   0.679592   -2.51278   -0.204402   0.0508495  -0.0725754
H  4.75145  -0.0288727  -2.27174    0.676042  -0.0490392  -0.5792   
H  4.04855  -1.53862     1.679     -0.169122   0.361302   -0.45589  
H  1.70392  -0.831374    1.42344   -0.155155  -0.12278     0.374951 
H -2.66119  -2.08065    -0.66134    0.22014    0.363421   -0.0691135
H -4.972    -1.56347    -0.490295  -0.300066  -0.0458481  -0.397753 
36
Energy=-232.424616528 Properties=species:S:1:pos:R:3:forces:R:3
C  1.01875    4.72044  -2.27621  -0.116012   -0.288286  -1.2445   
N -0.218148   4.04704  -2.63569   0.222809    1.3237    -1.06726  
C -0.981212   4.44102  -3.81715   0.696347    0.248279   0.47482  
C -0.631753   2.95282  -1.93844  -0.317584   -2.13303    0.966628 
C -0.110889   1.65571  -2.17652  -0.603145    1.50671   -0.723489 
C -0.533337   0.566718 -1.49222  -0.363716   -0.419966   0.436507 
C -1.50163    0.698563 -0.506425  0.0828528  -0.292588   0.0720704
C -1.90993   -0.424729  0.305094  0.136923   -1.40844    1.35912  
C -1.13752   -1.33205   0.942332  0.0625639   0.953752   0.521485 
C -1.43434   -2.39894   1.91827  -1.75185     0.0214548 -0.459324 
C -2.33849   -2.36742   3.00894   1.03173    -0.259187  -0.975343 
C -2.64638   -3.56003   3.63585  -0.00234449  0.0631812 -0.69088  
C -2.19024   -4.78088   3.15159   0.406043    0.714331   0.178962 
N -2.67618   -5.97592   3.77226  -1.00834    -1.11568   -0.948767 
O -2.00758   -6.59477   4.54594   1.06841     0.0769387  0.815885 
O -3.75558   -6.38697   3.38201  -0.114627    0.610863  -0.0700091
C -1.26911   -4.81439   2.10333  -0.136117   -1.06495    0.677059 
C -0.915445  -3.63188   1.5206    0.213455    0.213711   0.174135 
C -2.05983    1.9522   -0.29034  -0.358461   -0.486992   1.18114  
C -1.60543    3.05063  -0.946928  0.640727    0.737518  -0.388331 
H  1.54006    4.1112   -1.54845  -0.131272    0.200524   0.42911  
H  0.879588   5.78048  -1.94931   0.0227229  -0.797164  -0.0751045
H  1.65991    4.68737  -3.17506   0.110557    0.474074   0.176105 
H -0.519462   5.3525   -4.15557   0.320942    0.213456  -0.572273 
H -1.0884     3.71333  -4.64877   0.494615    0.0713702  0.580261 
H -1.96652    4.74077  -3.53029  -0.989725   -0.0330913  0.312519 
H  0.479876   1.50395  -3.04212   0.862802    0.0887919 -0.464118 
H -0.167566  -0.40246  -1.76      0.193221   -0.3702     0.0818497
H -2.95961   -0.539146  0.485103 -0.588398    0.209868   0.0692871
H -0.0716867 -1.32397   0.880872  0.704036    0.489216  -0.667957 
H -2.75629   -1.45434   3.38896   0.0180846   0.189652  -0.132461 
H -3.35112   -3.51446   4.42198  -0.472055   -0.205999   0.751351 
H -0.84237   -5.77427   1.7798   -0.303285    0.546554   0.0993312
H -0.203759  -3.6427    0.725582  0.250835   -0.0399171 -0.431745 
H -2.76779    2.1202    0.522328  0.0147093  -0.346247  -0.246377 
H -1.93201    4.0212   -0.628435 -0.297449    0.307799  -0.199688 
36
Energy=-231.451109653 Properties=species:S:1:pos:R:3:forces:R:3
C -5.90869   2.61246    2.44905    0.857465   0.0271509  0.502412 
N -4.82734   2.94368    1.53687   -1.25182    2.36432    0.109786 
C -4.66892   4.32422    1.08803   -0.413258  -0.544754   0.326577 
C -3.87446   2.03129    1.19907    1.77598   -1.51071    0.174166 
C -2.77948   1.72381    2.0458    -1.12435    1.22304   -0.752382 
C -1.82544   0.826893   1.7023     0.782309  -0.733457  -0.664434 
C -1.90489   0.159391   0.487844  -0.202212   0.284394  -0.699354 
C -1.00424  -0.849312  -0.0400825  2.9811    -0.705978  -0.188137 
C  0.189877 -0.631354  -0.633798   0.595423   2.49418   -2.45222  
C  1.30522  -1.3594    -1.35636   -1.6549    -2.08571    1.60377  
C  2.20933  -1.24598   -2.44161   -1.34707    0.092099   1.06804  
C  3.04739  -2.3125    -2.7068    -0.201778   0.523844   0.773578 
C  3.1045   -3.42376   -1.8732    -0.0372554  0.247849  -0.106332 
N  4.12743  -4.39573   -2.10984   -0.50921   -1.11783    1.10486  
O  4.55975  -4.55823   -3.21223    0.373046   0.506249  -1.4531   
O  4.46359  -5.10359   -1.17587   -0.1876     0.350085   0.4103   
C  2.18985  -3.55792   -0.827324   0.77081   -1.05347    0.111038 
C  1.31884  -2.53198   -0.599784   0.880034  -1.22727   -0.296339 
C -2.94306   0.480829  -0.377462  -0.0420737 -1.07437   -0.337804 
C -3.92246   1.34861   -0.0143439 -0.943664   0.551324   0.597584 
H -6.43016   1.76111    2.02971   -0.637602  -0.0285688 -0.162706 
H -6.58179   3.474      2.6827     0.695014  -0.811742  -0.428681 
H -5.45579   2.22838    3.38043   -0.288455   0.294787   0.188537 
H -5.67217   4.69239    0.959647  -0.412109   0.589164   0.241895 
H -4.06654   5.01328    1.71647   -0.276153  -0.499774   0.109036 
H -4.25493   4.35143    0.102716   0.600569  -0.206208  -0.653497 
H -2.59829   2.35189    2.87885   -0.202067   0.249544   0.910868 
H -0.977358  0.684989   2.33903    0.283727  -0.239391   0.259355 
H -1.18603  -1.87341    0.2159    -0.74599   -0.482943  -0.024356 
H  0.521086  0.342915  -0.918289  -0.915082   1.75438    0.548974 
H  2.23745  -0.386882  -3.08492   -0.132131   0.206832  -0.0154936
H  3.73731  -2.18832   -3.49758    0.580837  -0.192345  -0.650135 
H  2.17861  -4.47673   -0.22415    0.138942   0.505859  -0.305339 
H  0.607208 -2.62681    0.18968   -0.0226246 -0.261649   0.285221 
H -3.0903   -0.0689108 -1.30804    0.383927   0.142318   0.1649   
H -4.79656   1.43604   -0.629496  -0.151782   0.368763  -0.300579 
36
Energy=-231.577288748 Properties=species:S:1:pos:R:3:forces:R:3
C -0.91907    3.54299   -4.59474   0.439386   -0.218268    0.659787 
N -0.671863   2.12322   -4.40883   0.446265    0.208334   -2.07819  
C -0.0308167  1.34409   -5.46468  -0.255997    0.396837    0.222792 
C -0.927744   1.50208   -3.22424   0.00512428 -0.553946    2.07567  
C -0.0535234  1.59292   -2.11161  -0.189819   -0.161545   -1.5746   
C -0.30237    0.963275  -0.939321 -0.125332   -0.462858    0.408313 
C -1.45533    0.204989  -0.789445 -0.183268   -0.748418    0.379161 
C -1.79616   -0.479217   0.435929  0.4206     -0.241072    2.23951  
C -1.05524   -0.499121   1.56578   1.95499     2.08083     1.44343  
C -1.03218   -0.959747   3.01576  -2.76994    -0.964215   -1.33617  
C -0.880575  -0.429854   4.32124   0.16581    -0.473145   -1.68989  
C -1.22441   -1.23022    5.39423  -0.21069     0.00634466 -0.726314 
C -1.81774   -2.47527    5.21853   0.452585    0.383032   -0.141659 
N -2.2949    -3.15951    6.38133  -1.36686    -1.03992    -0.400655 
O -1.54273   -3.51083    7.24122   1.27171     0.28069     0.685062 
O -3.47832   -3.45177    6.4025   -0.0743741   0.363261   -0.417664 
C -1.9328    -3.0177     3.93752  -0.319148   -0.938824    0.962419 
C -1.53732   -2.25336    2.87811  -0.0147684  -0.808459    0.848899 
C -2.30119    0.0634321 -1.88231  -0.997695   -0.114341    0.736245 
C -2.07286    0.729582  -3.04344   0.135791    0.709355   -0.732837 
H -1.98102    3.64955   -4.77775  -0.351994    0.447675   -0.583528 
H -0.283283   4.01935   -5.38136  -0.598838   -0.574604    0.652614 
H -0.753494   4.04546   -3.62509   0.258369   -0.00609536 -0.341206 
H  1.02202    1.32346   -5.24186   0.785892   -0.62329     0.143571 
H -0.416153   0.32415   -5.6741   -0.0088965   0.625987    0.622792 
H -0.0917757  1.8986    -6.37669  -0.357541    0.346891   -0.706875 
H  0.91116    2.00204   -2.26428   0.569844    0.804148   -0.102176 
H  0.423983   0.997712  -0.154447  0.148053    0.11879     0.310733 
H -2.75551   -0.945749   0.53262  -0.527516   -0.139137   -0.392075 
H -0.0902703 -0.0466416  1.62844   0.905568    0.992077   -1.40792  
H -0.472713   0.545807   4.50674  -0.0190448   0.206759   -0.147932 
H -1.13724   -0.798695   6.35492   0.0993863   0.106666    0.868348 
H -2.32091   -4.03783    3.80763   0.0880689   0.599966    0.0871787
H -1.60976   -2.66059    1.89445  -0.121946   -0.263537   -0.293837 
H -3.25454   -0.458874  -1.79177   0.364251   -0.113739    0.168233 
H -2.83478    0.739081  -3.79808  -0.0180235  -0.232221   -0.44123  
36
Energy=-232.865360671 Properties=species:S:1:pos:R:3:forces:R:3
C -4.70493  -3.18257   -3.33913    0.777039  -0.515409   0.42613   
N -4.69407  -2.81042   -1.93466   -2.45534   -1.64265   -1.02789   
C -5.62067  -3.48511   -1.03149    0.109883   0.419653  -0.303623  
C -3.78393  -1.92464   -1.44314    1.68724    0.877559   0.708495  
C -2.45207  -2.29584   -1.12876   -1.60686   -0.387668   0.015586  
C -1.55262  -1.41732   -0.626939   0.32585    0.495524   0.474969  
C -1.91737  -0.0948842 -0.415035  -0.0385282  0.788267   0.614984  
C -1.02574   0.914179   0.109212   1.48958   -0.163478   0.117714  
C  0.158275  0.677666   0.715911   0.249034   0.401973  -0.508326  
C  1.17928   1.63221    1.13166   -0.936648   0.754522  -0.00587948
C  1.2374    2.99867    0.760892   0.50478   -1.01696    0.485672  
C  2.20098   3.79444    1.35115   -0.438567  -0.331518   0.192517  
C  3.01941   3.31952    2.36981    0.180793  -0.512603  -0.0854708 
N  3.90394   4.20571    3.06506   -0.0210116  1.40278   -1.09915   
O  3.89368   4.23409    4.25991   -0.114998  -0.80991    1.3841    
O  4.53777   5.01333    2.40751   -0.021515  -0.33117   -0.490561  
C  2.99337   1.96618    2.71075    0.619871   0.462662   0.484762  
C  2.08353   1.16341    2.08565    0.0726962 -0.158589  -0.196533  
C -3.2307    0.278661  -0.670945   0.259848   1.11253   -0.426876  
C -4.11989  -0.59219   -1.21416   -0.544468  -0.629569  -0.625336  
H -4.49858  -2.28946   -3.91563   -0.399781   0.230333  -0.375902  
H -5.63855  -3.70952   -3.65626    0.805877   0.676669   0.428077  
H -3.83001  -3.83361   -3.5146    -0.268234  -0.316191  -0.315436  
H -5.98379  -2.74199   -0.342677  -0.65399    0.411218   0.265087  
H -6.45986  -4.03561   -1.50617    0.657461   0.709502  -0.0606105 
H -5.09753  -4.18044   -0.410359   0.54743   -0.915364   0.414749  
H -2.21213  -3.32687   -1.10217    0.234298  -0.822291  -0.489879  
H -0.583158 -1.76117   -0.33248    0.382566  -0.0505541 -0.0596521 
H -1.2249    1.95051   -0.0743235 -0.583166   0.270853  -0.0702227 
H  0.504922 -0.307962   0.935473  -0.300999  -0.677334   0.0298205 
H  0.593789  3.42432    0.014394  -0.130693  -0.0904516 -0.0623894 
H  2.1993    4.81725    1.08544    0.324374   0.869815  -0.113514  
H  3.70228   1.57498    3.45409   -0.483189   0.236726  -0.349725  
H  2.06086   0.124743   2.32922   -0.0169984 -0.469667   0.174366  
H -3.54484   1.32025   -0.591786   0.254653  -0.216181   0.264842  
H -5.06487  -0.223706  -1.5625    -0.468289  -0.0630332  0.185106  
36
Energy=-232.535870974 Properties=species:S:1:pos:R:3:forces:R:3
C -5.9946    0.555403  -2.9164     0.689773    0.183269   0.326086   
N -5.64793   1.19996   -1.66007   -1.84944     0.570342  -0.976656   
C -6.65045   2.00375   -0.968028   0.476886   -0.254751  -0.3859     
C -4.44926   0.959123  -1.06029    1.69368    -0.946691   1.1452     
C -4.18608  -0.22925   -0.332973  -1.16925     1.34752   -0.339257   
C -2.9987   -0.460839   0.274574   0.82226     0.115904   0.342281   
C -1.97923   0.477128   0.186974   0.173782    0.171714  -0.759466   
C -0.652776  0.211753   0.700618   1.9261     -0.850086   0.270286   
C  0.345622 -0.553353   0.206924  -1.8565     -0.694512   0.99066    
C  1.58963  -0.98938    0.846467   0.523463    0.878902   0.850914   
C  1.82585  -1.68246    2.05968   -0.0778552   1.02914   -1.00915    
C  3.13116  -1.80687    2.49651   -0.437106   -0.387115  -0.747326   
C  4.20556  -1.3797     1.72435   -0.203922   -0.098598  -0.0328929  
N  5.53003  -1.71475    2.1492     0.713974    1.27592   -0.738358   
O  5.70472  -2.18416    3.23443   -0.356049   -0.826744   1.27739    
O  6.46012  -1.41924    1.41847   -0.300352   -0.0325117 -0.491319   
C  3.97718  -0.662185   0.548996   1.07773    -0.12556    0.094347   
C  2.6855   -0.484295   0.145392   0.17824    -0.0972513  0.0258419  
C -2.2321    1.66924   -0.47995    1.23779     0.0294942 -0.139993   
C -3.40799   1.88232   -1.12495   -0.941965   -0.0374428 -0.608291   
H -6.5166    1.30916   -3.49254   -0.593277   -0.172531  -0.232979   
H -6.55885  -0.405762  -2.82874    0.230178    0.680894  -0.000488388
H -5.0531    0.387307  -3.46907   -0.32101    -0.276745   0.271792   
H -6.24508   2.27077   -0.007341   0.327273    0.49098    0.220145   
H -7.03021   2.89801   -1.50532    0.554312   -0.387595   0.0204255  
H -7.49618   1.39388   -0.731889  -0.924522   -0.561399  -0.0218534  
H -5.00102  -0.862244  -0.0952738 -0.629286   -0.686339  -0.274705   
H -2.87309  -1.33641    0.876577   0.207121   -0.393127   0.0851686  
H -0.392271  0.753871   1.58695   -0.00066085  0.254433   0.621841   
H  0.241899 -1.12665   -0.687733  -0.525411   -0.0194132 -0.767847   
H  1.032    -2.07401    2.66728   -0.231862    0.0472762 -0.0591894  
H  3.28357  -2.35978    3.3841     0.426394   -0.321501   0.747503   
H  4.82597  -0.249114  -0.0141119 -0.446344   -0.326606   0.307141   
H  2.49685   0.0719374 -0.745498  -0.0865013   0.254162  -0.405638   
H -1.44103   2.40308   -0.639796  -0.0543889  -0.249436   0.333473   
H -3.50054   2.73055   -1.77459   -0.253265    0.416005   0.0608103  
36
Energy=-234.099520578 Properties=species:S:1:pos:R:3:forces:R:3
C 1.22997   3.72036    4.33867   0.167985   -0.0822066   0.0942905
N 1.19259   3.97941    2.91838   0.0356028  -0.107693   -0.07159  
C 1.06479   5.34656    2.46594  -0.164676   -0.201299    0.371434 
C 1.19411   2.95655    2.01008  -0.0999942  -0.272504    0.074303 
C 0.678635  1.68768    2.34229   0.140666    0.152591   -0.487891 
C 0.699407  0.653772   1.43712  -0.162518   -0.00478228  0.11612  
C 1.22948   0.805092   0.151853  0.142621    0.106154   -0.0610855
C 1.31997  -0.256212  -0.816607 -0.107657   -0.186763   -0.188499 
C 0.977349 -1.55993   -0.642051  0.225585    0.477311    0.225462 
C 1.09699  -2.62148   -1.60777  -0.182802    0.371018    0.0445377
C 1.49254  -2.38231   -2.93206   0.00608831  0.0751103   0.0600979
C 1.61001  -3.42026   -3.81391   0.17306     0.0311426  -0.695709 
C 1.31975  -4.72224   -3.42097  -0.113891    0.0364845   0.0518184
N 1.47364  -5.78866   -4.3491    0.163219   -0.420507    0.130417 
O 1.80316  -5.5164    -5.4885   -0.0611969   0.00524019 -0.048379 
O 1.3044   -6.92957   -3.9407   -0.0494352   0.29877    -0.12639  
C 0.865399 -4.97547   -2.13001   0.203659    0.141618    0.0329585
C 0.765726 -3.93206   -1.23844  -0.129374   -0.225671    0.203221 
C 1.71624   2.08492   -0.183306  0.0333185  -0.388002   -0.170915 
C 1.6967    3.12438    0.708475  0.0822027   0.0843548   0.0714361
H 2.02564   4.31219    4.80981  -0.202772    0.164396   -0.113018 
H 1.48931   2.67582    4.54027  -0.0837103   0.176595   -0.216791 
H 0.276996  3.93083    4.84202   0.0715384   0.107502   -0.127767 
H 2.00267   5.90272    2.4985    0.118617   -0.0192092   0.0185409
H 0.661055  5.3633     1.46025   0.067608   -0.0224709  -0.161407 
H 0.336283  5.84904    3.10132   0.00674855  0.145454    0.173078 
H 0.195852  1.52942    3.28258  -0.0521436  -0.0176155   0.347953 
H 0.242839 -0.279665   1.7324    0.0849535  -0.0399962  -0.0474454
H 1.70819   0.0945176 -1.77377  -0.0929228  -0.273538    0.157472 
H 0.626325 -1.86683    0.338659 -0.00898963  0.00800855 -0.140724 
H 1.69452  -1.37672   -3.26809   0.0443141  -0.0637823   0.0511956
H 1.9288   -3.25291   -4.84154  -0.0698502  -0.0282056   0.24747  
H 0.641967 -5.98947   -1.85766  -0.116241   -0.154501    0.113769 
H 0.408493 -4.13158   -0.231375  0.116104    0.0825949  -0.173922 
H 2.15102   2.23839   -1.16886  -0.120763   -0.00891737  0.192131 
H 2.1309    4.06559    0.407632 -0.064955    0.0533191   0.0538287
36
Energy=-233.12434099 Properties=species:S:1:pos:R:3:forces:R:3
C -0.579114 -0.950018  -5.36905  -0.0335823 -0.0450174  -0.199383 
N -0.906491 -1.59148   -4.11716  -0.174317  -0.185259   -0.594493 
C -1.79133  -2.7357    -4.13279   0.771752  -0.230637    0.144966 
C -0.494347 -1.05614   -2.92771   0.0383667  0.445322    0.419982 
C -0.262474  0.32749   -2.79397  -0.28274   -0.66518     0.239295 
C  0.172082  0.862848  -1.60515   0.0284462  0.102629    0.582013 
C  0.406033  0.0697906 -0.477272  1.13373   -1.40743    -1.39805  
C  1.11584   0.493719   0.723295  0.180625   0.93247     1.51233  
C  2.39932   0.457616   1.16929  -1.82366   -1.01534    -1.6708   
C  2.89705   0.891497   2.45     -0.134847   0.750297    0.704199 
C  2.32351   0.495623   3.66727  -0.142713   0.011799   -0.668938 
C  2.82739   0.96119    4.8497    0.179138  -0.0275016   0.900463 
C  3.89833   1.84812    4.86512  -0.293289  -0.275411   -0.431237 
N  4.41953   2.28695    6.11345   0.61712    0.746489    0.63235  
O  4.76037   1.45212    6.93065  -0.360238   0.048892   -0.27026  
O  4.53591   3.49356    6.27977  -0.0569077 -0.523086   -0.192347 
C  4.44315   2.30343    3.66805  -0.0607536 -0.124493    0.392812 
C  3.94686   1.81928    2.47942   0.0743079 -0.11493    -0.263978 
C  0.143698 -1.30891   -0.609878  0.369157   0.447556    0.328088 
C -0.2941   -1.85352   -1.78796  -0.165606   0.0543633  -0.31151  
H -0.787149 -1.63583   -6.20074  -0.158164   0.192377    0.252666 
H  0.491851 -0.731969  -5.43574  -0.0210936  0.0684253   0.268017 
H -1.12204  -0.0095352 -5.53198  -0.0743144 -0.145401   -0.0548625
H -2.83281  -2.51941   -3.89086  -0.0249391  0.255811   -0.0272328
H -1.73092  -3.22323   -5.0989   -0.133787  -0.00139468 -0.195166 
H -1.40097  -3.4439    -3.40274  -0.299536  -0.214529   -0.0164785
H -0.491233  0.994239  -3.59734   0.066859   0.123502   -0.328597 
H  0.282042  1.93606   -1.54964   0.227779   0.0343418   0.111187 
H  0.327982  0.943605   1.32891   0.496882   0.330169    0.730454 
H  3.14162  -0.0297832  0.544287  0.0139101  0.225452   -0.183697 
H  1.47289  -0.168636   3.67925   0.0354619 -0.0470049  -0.11895  
H  2.40201   0.652981   5.8035    0.078424   0.0152388  -0.244722 
H  5.26419   2.99359    3.71122   0.118129   0.192779   -0.112928 
H  4.37221   2.17788    1.54557  -0.0951749 -0.153158    0.163044 
H  0.328589 -1.96147    0.240935 -0.0201721  0.152988   -0.164548 
H -0.427768 -2.9233    -1.83927  -0.0742531  0.0448755   0.0663086
36
Energy=-233.496184287 Properties=species:S:1:pos:R:3:forces:R:3
C  0.259618  -1.13924    5.4598   -0.417302   -0.452005    0.344313  
N -0.673767  -0.636883   4.47831   0.294124    0.521178   -0.0658389 
C -2.05457   -0.428164   4.85247   0.331554   -0.331088    0.0282162 
C -0.268291  -0.419158   3.19012   0.193173   -0.063033   -0.316162  
C  0.782771  -1.16653    2.62197  -0.41633     0.330065   -0.139729  
C  1.20462   -0.933523   1.33492  -0.0268674  -0.0609258  -0.0572552 
C  0.619371   0.0490762  0.530076 -0.0785877   0.00222486  0.456846  
C  1.07079    0.369953  -0.798853  0.499476   -0.206985   -1.06671   
C  2.19579   -0.0683322 -1.42321  -0.521962    0.230469    1.86158   
C  2.71565    0.282248  -2.72226  -0.578481    0.472157   -1.12579   
C  3.7897     1.15624   -2.94581  -0.413174   -0.438455    0.654666  
C  4.18889    1.44481   -4.22102   0.534072    0.23602    -0.737526  
C  3.52629    0.896505  -5.31379  -0.128612   -0.173374    0.794456  
N  3.99198    1.18772   -6.62566  -0.130151    0.265626   -1.40033   
O  5.00435    0.642072  -7.02352  -0.228812    0.216951    0.414173  
O  3.31275    1.94642   -7.30399   0.295135   -0.374399    0.442411  
C  2.41896    0.0764955 -5.11752   0.462548    0.199141   -0.263431  
C  2.03024   -0.227761  -3.83305  -0.143329    0.0102454   0.0991096 
C -0.450732   0.772373   1.09482   0.346418   -0.00930047 -0.489597  
C -0.883232   0.546114   2.37462   0.0948738   0.00250472  0.130003  
H  0.0509793 -2.20178    5.64093   0.221279   -0.143546   -0.00122217
H  0.109761  -0.646847   6.42626  -0.0689066   0.214402   -0.135395  
H  1.31607   -1.02037    5.18484  -0.528027    0.0984334  -0.172327  
H -2.18261    0.29454    5.6595    0.125508    0.0764181   0.0202405 
H -2.62066   -0.114119   3.9832   -0.0170721   0.0795328   0.0307321 
H -2.47314   -1.38358    5.16693  -0.121563   -0.17104     0.257376  
H  1.22171   -1.97849    3.16079   0.164501   -0.17047     0.283378  
H  1.97921   -1.57346    0.938142  0.0482703   0.0893918  -0.0613479 
H  0.372594   1.03407   -1.31009   0.378365   -0.0480446  -0.183825  
H  2.87568   -0.701661  -0.861214 -0.0285299   0.0175029   0.133942  
H  4.30039    1.61713   -2.11413  -0.0276565  -0.0838897   0.076853  
H  5.02919    2.11071   -4.41108  -0.177786   -0.148886    0.133881  
H  1.92308   -0.326075  -5.98026  -0.22112    -0.105481   -0.094632  
H  1.16377   -0.866504  -3.68191   0.22866     0.117829    0.0404761 
H -0.92188    1.55632    0.505458  0.0649981  -0.178278    0.103478  
H -1.6736     1.16842    2.76574  -0.00868703 -0.0208929   0.00498363
36
Energy=-233.166981267 Properties=species:S:1:pos:R:3:forces:R:3
C  6.74491   1.10165   -0.915989   0.351042   0.0744369  0.00881182
N  6.04718   0.682795   0.277198   0.5378     0.0556193  0.0292809 
C  6.80045   0.538424   1.5036    -0.593378   0.530625   0.0586204 
C  4.73146   0.312587   0.221703  -0.448379  -0.345856  -0.226113  
C  4.1733   -0.215211  -0.95981    0.0857187  0.0116579  0.762731  
C  2.84634  -0.567365  -1.02241   -0.476683  -0.168834   0.138215  
C  1.98855  -0.420322   0.0722863  0.942637   1.96313    0.123089  
C  0.538064 -0.52177    0.0113742 -1.42859   -0.934274  -0.380148  
C -0.481305  0.319229  -0.306659   2.08317   -0.339388   0.267463  
C -1.88846   0.012854  -0.326892  -0.381467  -0.258988   0.0153378 
C -2.37171  -1.26555   -0.642445   0.456877   0.275867   0.13888   
C -3.71428  -1.5212    -0.612072  -0.856331  -0.468699  -0.186623  
C -4.62124  -0.517297  -0.290501   0.692401   0.333565   0.0404268 
N -6.01337  -0.802121  -0.231883  -1.16949   -0.568123   0.309529  
O -6.58347  -1.06281   -1.27494    0.255826   0.0854849  0.184771  
O -6.55469  -0.817864   0.865317   0.4748     0.2605    -0.583956  
C -4.16945   0.774112  -0.0350061 -0.136942  -0.439598   0.182025  
C -2.81652   1.02504   -0.0477254  0.262359   0.221102  -0.113562  
C  2.56059   0.0804623  1.25938   -0.606722  -0.13904   -0.321421  
C  3.88265   0.430481   1.33551    0.264428  -0.0121315 -0.19276   
H  7.76999   1.39715   -0.656705  -0.218187  -0.301572  -0.0122635 
H  6.2878    1.9966    -1.3508    -0.247301  -0.0858905  0.0257944 
H  6.77794   0.330581  -1.69713    0.13716    0.0462346  0.190308  
H  7.40604  -0.366254   1.57294    0.014548  -0.102424  -0.269433  
H  7.42687   1.41255    1.63857    0.333104   0.124857   0.0319489 
H  6.08086   0.542901   2.32157    0.304311  -0.193728   0.0881881 
H  4.79276  -0.418144  -1.80678    0.172852   0.0974274 -0.265733  
H  2.48949  -1.01444   -1.93878   -0.215179   0.118296  -0.0404637 
H  0.340295 -1.56014    0.280774  -0.853363  -0.0042544 -0.0080055 
H -0.236137  1.35187   -0.536313   0.0601024 -0.0369121  0.0520376 
H -1.68911  -2.05284   -0.923819   0.0564769  0.0541191  0.0806011 
H -4.10438  -2.51161   -0.841359   0.149342   0.201999   0.0326797 
H -4.89349   1.53003    0.202971  -0.0298383  0.254493   0.0243218 
H -2.46585   2.0348     0.149814  -0.0197477 -0.230462  -0.0051958 
H  1.92196   0.224089   2.12853    0.106838  -0.0315268 -0.19567   
H  4.24768   0.855493   2.25803   -0.060196  -0.0477094  0.0162892 
36
Energy=-233.46367232 Properties=species:S:1:pos:R:3:forces:R:3
C  3.42984    -4.63658   -2.3018    -0.00896209 -0.486941   -0.550493  
N  2.08907    -4.12134   -2.4544    -0.0907084   0.704511   -0.0104044 
C  1.13544    -4.80598   -3.29905    0.426367   -0.687998    0.586734  
C  1.74041    -2.92678   -1.88632    0.207912    0.500301    0.156278  
C  2.7012     -1.92108   -1.6593    -0.687338    0.00269108 -0.0357102 
C  2.35537    -0.729096  -1.06913   -0.0172433   0.066164    0.0722323 
C  1.04468    -0.455188  -0.665583   0.47       -0.93134     0.307641  
C  0.683677    0.726986   0.0784549 -0.228081    1.32056     0.554881  
C  1.37067     1.41178    1.03063    0.334041   -1.62895    -1.49685   
C  1.01978     2.63021    1.71786   -0.897079    0.595258    0.423949  
C  1.61974     3.87579    1.48123    0.11679    -0.731389   -0.1496    
C  1.17488     4.9901     2.13637    0.128363    0.809969    0.303433  
C  0.139217    4.90455    3.06043    0.0999372  -0.405175   -0.052083  
N -0.327275    6.07858    3.71346   -0.543492    0.566187    0.105239  
O  0.455711    6.998      3.8636    -0.0260806  -0.146166   -0.0412444 
O -1.50213     6.11905    4.05285    0.532185   -0.208662   -0.0372089 
C -0.42913     3.66931    3.35755   -0.0464927   0.318185   -0.197541  
C  0.00724541  2.55184    2.68346   -0.109017   -0.138775    0.0173536 
C  0.0835473  -1.45386   -0.922675   0.0237904   0.697724    0.225198  
C  0.415057   -2.64387   -1.51439    0.156836   -0.129003   -0.00916141
H  3.73849    -5.11856   -3.23869    0.0773222   0.218644    0.00571247
H  3.46622    -5.42704   -1.54496   -0.132602    0.0205851   0.19165   
H  4.17177    -3.8756    -2.02562   -0.459893   -0.300473   -0.179948  
H  0.176593   -4.2946    -3.39442    0.431594    0.0898822   0.0509754 
H  1.55852    -4.98213   -4.28123    0.121272    0.124204   -0.376233  
H  0.968111   -5.78568   -2.85286   -0.337708   -0.337224   -0.037936  
H  3.70362    -2.04188   -2.0098     0.29349    -0.0232839  -0.0337644 
H  3.12515     0.0221507 -0.969048  -0.0622736   0.0980185   0.163128  
H -0.287216    1.08083   -0.270911   0.0285813   0.329715    0.451353  
H  2.3177      1.00173    1.36856    0.16494    -0.0594882  -0.228676  
H  2.44468     3.96173    0.790564  -0.0721618  -0.081126   -0.115251  
H  1.62106     5.96648    1.95393   -0.0987719  -0.234164    0.011146  
H -1.22165     3.6332     4.08066   -0.128205   -0.101377    0.173244  
H -0.436327    1.58772    2.91862    0.111468    0.183057   -0.148009  
H -0.94451    -1.28452   -0.609094   0.199862   -0.0151087  -0.0749134 
H -0.35749    -3.38748   -1.6374     0.0213589   0.00098491 -0.025125  
36
Energy=-233.289990369 Properties=species:S:1:pos:R:3:forces:R:3
C  4.25038    0.619739 -4.80313    0.125243   -0.257034    0.211131  
N  3.0952     1.3479   -4.33276    0.223646    0.337632   -0.314052  
C  2.51615    2.35505  -5.19329    0.391975   -0.221315   -0.0304777 
C  2.59077    1.15825  -3.07546    0.169555   -0.219974    0.50877   
C  3.41772    0.734285 -2.01598   -0.633152    0.426546   -0.130059  
C  2.90713    0.523098 -0.757633  -0.181329   -0.0237989   0.238331  
C  1.55285    0.714669 -0.466049   0.083892   -1.02088    -1.53145   
C  0.92782    0.293227  0.773188  -0.278029    0.113194    1.44599   
C  0.668656  -0.916802  1.33551    0.526974    0.992337   -1.38349   
C  0.0460174 -1.16116   2.61082    0.0633922   0.153569    0.303154  
C -0.307767  -0.117777  3.47892    0.186813   -0.132466   -0.35311   
C -0.910799  -0.391404  4.67486   -0.437918    0.162969    0.839812  
C -1.16295   -1.70386   5.05916    0.334665   -0.0489039  -0.790651  
N -1.82333   -1.97751   6.2887    -0.860822    0.163388    1.18838   
O -1.1333    -2.1812    7.27018   -0.0816335  -0.0732905  -0.381251  
O -3.04623   -1.94205   6.30838    0.781318   -0.0656599  -0.2416    
C -0.764167  -2.75785   4.24233   -0.259892    0.322073    0.224643  
C -0.174279  -2.47988   3.0306     0.162591   -0.0720151  -0.286741  
C  0.737606   1.16712  -1.52335   -0.0202983  -0.157024    0.799431  
C  1.2357     1.38564  -2.78045    0.263854    0.0494857  -0.31333   
H  3.94237   -0.311907 -5.29558   -0.027545    0.108965   -0.212771  
H  4.87648    0.307624 -3.96079   -0.0493296   0.168959   -0.232573  
H  4.88029    1.20027  -5.49017   -0.344395   -0.00627734  0.167855  
H  1.70652    1.97547  -5.81812   -0.0904733  -0.0588926  -0.0583004 
H  2.16316    3.19053  -4.59992   -0.230965    0.0772694   0.164222  
H  3.30458    2.7429   -5.83738   -0.00407051 -0.0306006  -0.166802  
H  4.47278    0.639703 -2.15806    0.280256   -0.110316   -0.00959631
H  3.59999    0.248961  0.0245084 -0.12652    -0.160297    0.117509  
H  0.688991   1.21642   1.30288   -0.382054   -0.293078    0.449185  
H  0.894566  -1.8064    0.755185   0.112597    0.0793167   0.0367228 
H -0.095237   0.90708   3.21543   -0.0654871  -0.0688533  -0.0219125 
H -1.20368    0.407867  5.35387    0.0813886  -0.125168   -0.206429  
H -0.965348  -3.76047   4.56877    0.0747903  -0.251243   -0.0478688 
H  0.138517  -3.30448   2.39515   -0.0933461   0.198419    0.0747434 
H -0.324964   1.31288  -1.34002    0.218173   -0.039714   -0.0153148 
H  0.549537   1.68284  -3.55876    0.0861346   0.0826785  -0.0421056 
36
Energy=-233.521139443 Properties=species:S:1:pos:R:3:forces:R:3
C  6.66168    -1.67789    -0.708663  -0.2822     0.31407    -0.611383   
N  5.5077     -2.32816    -0.132419   0.501643  -0.268203   -0.00770341 
C  5.61498    -3.72604     0.223653   0.207534   0.420574    0.704168   
C  4.30717    -1.68363    -0.0118001 -0.281879   0.298585   -0.217145   
C  3.9378     -0.65981    -0.907035  -0.108282  -0.38717     0.477388   
C  2.74107     0.00253668 -0.773347  -0.543436   0.00885032 -0.0717013  
C  1.83667    -0.301047    0.249249   0.347565  -0.938877    0.193365   
C  0.54933     0.303127    0.49714   -1.08703    1.10379    -0.746406   
C -0.293869    0.790874   -0.450835   1.91971   -0.271776    0.120711   
C -1.50325     1.56063    -0.29066   -0.900891  -0.00520005  1.00073    
C -1.61383     2.93855    -0.528446   0.502893  -0.585598   -0.132773   
C -2.80275     3.58022    -0.319864  -0.584512   0.657098   -0.143561   
C -3.91183     2.88536     0.150169   0.274752  -0.326869   -0.124824   
N -5.156       3.55372     0.318584  -0.366164   0.858671    0.125954   
O -5.84257     3.25237     1.27709    0.0449142 -0.224385   -0.224481   
O -5.44251     4.43889    -0.476085   0.23058   -0.441132    0.258124   
C -3.80855     1.53073     0.452536  -0.0941934  0.285618   -0.125358   
C -2.61633     0.882629    0.224231  -0.0195676 -0.118834    0.158023   
C  2.19965    -1.34607     1.12297   -0.0887607  0.478465    0.0531685  
C  3.38732    -2.01669     0.997102   0.243529  -0.0543046  -8.72641e-05
H  6.61925    -0.595534   -0.529692   0.0139474 -0.258344    0.23809    
H  6.64792    -1.79112    -1.79768    0.214009  -0.113709   -0.218307   
H  7.62196    -2.06679    -0.344723  -0.485112  -0.0132332   0.154435   
H  4.93502    -4.39109    -0.310528  -0.0466881  0.206575   -0.174174   
H  6.63761    -4.05898     0.0891528  0.0718157 -0.0522549  -0.203953   
H  5.40481    -3.79207     1.2906    -0.0516591 -0.41902     0.199797   
H  4.55305    -0.431031   -1.75049    0.332097   0.131499   -0.149013   
H  2.49138     0.74147    -1.52073   -0.0879425  0.146972    0.0976705  
H  0.317214    0.410185    1.55759   -0.232758  -0.047208   -0.287267   
H -0.00287412  0.688269   -1.49199    0.211869  -0.0309511  -0.0125729  
H -0.758732    3.50453    -0.865199   0.0569281 -0.0906569  -0.0438821  
H -2.90857     4.6467     -0.512457   0.0569632 -0.248975    0.02604    
H -4.67936     1.02252     0.820919  -0.11747   -0.169998    0.124175   
H -2.53705    -0.174827    0.463196   0.0470169  0.224545   -0.127915   
H  1.52933    -1.6014      1.94113    0.116564   0.0130062  -0.203596   
H  3.62888    -2.7724      1.72886   -0.0157884 -0.08162    -0.105739   
36
Energy=-233.318040635 Properties=species:S:1:pos:R:3:forces:R:3
C  4.71469    4.73986  -0.448157   0.0129304   0.145776    0.684826  
N  3.30772    4.43447  -0.567531   0.112931    0.143945   -0.24911   
C  2.38173    5.51562  -0.820149   0.284088   -0.121711    0.201059  
C  2.84576    3.158    -0.398816   0.0985386  -0.436438    0.150513  
C  3.51747    2.24597   0.439698  -0.713701    0.0728744  -0.407385  
C  3.06576    0.957071  0.592816  -0.400864   -0.856265    0.0116306 
C  1.92761    0.487386 -0.0703617 -1.49324     1.14271    -0.91092   
C  1.25844   -0.811555 -0.180931   0.623919   -1.48945     1.29828   
C  0.0391463 -1.21905   0.260436   1.16407     1.51393    -0.443798  
C -0.460769  -2.56749   0.345323  -0.120145   -0.533424   -0.331445  
C -0.410177  -3.46268  -0.733331   0.208399    0.372796    0.138472  
C -0.851373  -4.74781  -0.583075  -0.0509499  -0.779924   -0.340991  
C -1.37557   -5.18144   0.629766   0.176024    0.233422    0.0890845 
N -1.785     -6.53453   0.786601  -0.335037   -0.501858   -0.517101  
O -2.60283   -6.79127   1.65041    0.206731    0.0578376   0.106995  
O -1.33721   -7.36006   0.0023221 -0.0578493   0.326402    0.315781  
C -1.4935    -4.29355   1.69507    0.136515   -0.0728348  -0.179609  
C -1.03168   -3.0057    1.54773   -0.176966    0.281855    0.138639  
C  1.24418    1.41365  -0.884105   0.103064    0.107314    0.189282  
C  1.68184    2.70205  -1.04096    0.20926     0.240171   -0.129271  
H  5.21271    3.96751   0.152492  -0.0416428   0.231537   -0.453449  
H  4.84727    5.67128   0.112055  -0.081041    0.104134   -0.102143  
H  5.24139    4.84831  -1.40558   -0.304503   -0.115346   -0.00682259
H  2.54918    6.01775  -1.77399    0.0686306  -0.0625519  -0.0905406 
H  1.36598    5.1403   -0.774495  -0.0456088   0.00183464 -0.0907898 
H  2.4794     6.24541  -0.0171703  0.0994463   0.290661    0.0666889 
H  4.35058    2.56509   1.02823    0.253322   -0.0168929   0.137027  
H  3.59288    0.320984  1.28887   -0.0115504  -0.187344   -0.0451939 
H  1.99621   -1.53629  -0.527842  -0.379331   -0.47497     0.0945788 
H -0.648667  -0.462353  0.625842   0.166657    0.0369989   0.242365  
H -0.0349443 -3.14053  -1.69268    0.0728726   0.0839765   0.0627694 
H -0.806486  -5.45865  -1.4067    -0.00508605  0.173209    0.182191  
H -1.909     -4.65482   2.61655   -0.0995232   0.0267145   0.203103  
H -1.1268    -2.31317   2.38017    0.109298   -0.104872   -0.184182  
H  0.362901   1.08172  -1.42915    0.187172    0.117654    0.16061   
H  1.14289    3.34726  -1.71783    0.0231673   0.0481321   0.00885728
36
Energy=-233.421173662 Properties=species:S:1:pos:R:3:forces:R:3
C  6.10777   0.377942   2.81677    0.369605   -0.0480753   0.22136   
N  5.27081  -0.779254   2.60135    0.440846   -0.0947352   0.0837006 
C  5.69663  -2.05034    3.14475   -0.730396    0.208314    0.230917  
C  4.16478  -0.698688   1.80043   -0.186706    0.15054    -0.480485  
C  4.09213   0.240814   0.752507  -0.183475   -0.577734    0.255594  
C  2.97259   0.336487  -0.0388301 -0.203646   -0.0007553  -0.0454522 
C  1.85708  -0.484709   0.153691   0.526864    0.6506      1.12923   
C  0.609316 -0.294233  -0.549407  -1.18593     0.23912    -1.13216   
C -0.116462  0.825122  -0.809846   2.21927    -0.878405    0.871997  
C -1.32482   0.964665  -1.58391   -1.06075    -0.383075   -0.359004  
C -1.34844   1.28577   -2.9491     0.454678   -0.0392607   0.555161  
C -2.53578   1.33375   -3.6249    -0.430283    0.213785   -0.682271  
C -3.73684   1.08753   -2.96868    0.293129   -0.163862    0.218107  
N -4.95619   1.09121   -3.701     -0.425391    0.585175   -0.435676  
O -5.96999   0.715493  -3.14245    0.204286   -0.0760662  -0.0587563 
O -4.92786   1.53244   -4.84189   -0.00616439 -0.320748    0.36684   
C -3.74325   0.828544  -1.60119    0.00546913 -0.103209   -0.281135  
C -2.54575   0.762216  -0.926564   0.0238085   0.0335254   0.197266  
C  1.94853  -1.44184    1.18459   -0.464621    0.19375    -0.557844  
C  3.06065  -1.54999    1.97683    0.155491    0.163594    0.0267512 
H  6.96686   0.0967805  3.43987   -0.135337   -0.0625268  -0.336992  
H  5.57977   1.15082    3.38495   -0.22055    -0.00185871 -0.125288  
H  6.47047   0.836225   1.88712    0.0587383  -0.208474    0.179957  
H  6.56649  -2.49486    2.65923    0.0967429   0.236358   -0.160114  
H  5.88608  -1.93367    4.20551    0.26669    -0.0385118   0.305371  
H  4.85484  -2.73585    3.05331    0.315057   -0.163036   -0.0548788 
H  4.93841   0.846832   0.509947   0.208491    0.248993    0.0456209 
H  2.99706   1.04002   -0.858217  -0.208081    0.0650769  -0.00559764
H  0.296985 -1.26401   -0.939123  -0.564016    0.253887   -0.135065  
H  0.217621  1.7613    -0.372622   0.1953      0.0207738   0.00177701
H -0.431722  1.50977   -3.47293    0.076193   -0.120583    0.0642878 
H -2.56988   1.56835   -4.68767    0.0329889  -0.0786754   0.24741   
H -4.6862    0.649836  -1.12035   -0.148217   -0.00456367  0.178279  
H -2.55307   0.562101   0.141847   0.0889034  -0.0154346  -0.238617  
H  1.09491  -2.0889     1.37579    0.162789    0.125606   -0.0569561 
H  3.04819  -2.26893    2.78174   -0.0417748  -0.00950857 -0.0333399 
36
Energy=-232.959460624 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00798  -0.0727855   0.53983    0.542374   0.255587  -0.238623  
N  6.08288   0.0617336  -0.561314  -0.166608   0.607494   0.334596  
C  6.57139   0.408947   -1.8777     0.274466  -0.889294   0.205085  
C  4.73503  -0.0254018  -0.344658  -0.548176   0.0804377  0.399561  
C  4.17406   0.323927    0.90008   -0.146175  -0.216469  -0.794262  
C  2.82255   0.216264    1.12498   -0.952697   0.0207789 -0.115152  
C  1.94203  -0.242618    0.140143   1.04103    0.222843  -1.49473   
C  0.501869 -0.458999    0.122456  -1.93348    0.914705   1.4288    
C -0.474772  0.47174    -0.0431758  2.46304   -0.671386  -0.160323  
C -1.89909   0.329588    0.128548  -1.17841   -0.4944     0.200899  
C -2.76935  -0.0928481  -0.887132   0.7963     0.209859   0.232428  
C -4.10003  -0.265928   -0.626108  -1.09229   -0.145269  -0.0560969 
C -4.6151   -0.00648114  0.639275   0.923057   0.144385   0.00616275
N -5.99435  -0.222589    0.910675  -1.40351   -0.591473  -0.022226  
O -6.76934   0.682948    0.665037   0.353624  -0.147964   0.129227  
O -6.33663  -1.32112     1.32684    0.44857    0.69429   -0.159917  
C -3.782     0.473385    1.64566   -0.374547  -0.290408  -0.294795  
C -2.4396    0.629109    1.38628    0.353157   0.112186  -0.0559433 
C  2.50631  -0.562046   -1.11157   -0.134222  -0.0556177  0.370129  
C  3.85095  -0.454431   -1.34929    0.467296  -0.0652875  0.0177307 
H  7.86039   0.599857    0.377719  -0.172854   0.0867583  0.164836  
H  7.43737  -1.07942     0.575509  -0.128942  -0.194229  -0.0311593 
H  6.56484   0.136125    1.52258    0.157313  -0.0411842 -0.524157  
H  5.8915    1.02658    -2.46614   -0.0828996 -0.0140363  0.362897  
H  7.53716   0.894757   -1.80034    0.0945773  0.265364   0.0883978 
H  6.7376   -0.530151   -2.40437    0.10686   -0.113371  -0.546809  
H  4.78417   0.74829     1.66817    0.108035   0.0339268  0.266418  
H  2.446     0.548058    2.08157   -0.170452  -0.101773   0.0552538 
H  0.256081 -1.47529     0.433311  -0.361424   0.132703  -0.187037  
H -0.176638  1.47797    -0.322127   0.16598    0.0332841  0.0725246 
H -2.39786  -0.271894   -1.88456    0.107171  -0.0731971  0.056984  
H -4.78623  -0.60614    -1.40009    0.220333   0.061423   0.12181   
H -4.20935   0.671936    2.61014    0.0546595  0.125359   0.229056  
H -1.79105   1.00618     2.17291   -0.0653902 -0.15009   -0.195888  
H  1.85587  -0.937599   -1.89884    0.129458   0.140173   0.15224   
H  4.22706  -0.762905   -2.31277    0.104779   0.113893  -0.0179184 
36
Energy=-233.822646107 Properties=species:S:1:pos:R:3:forces:R:3
C  4.39562  -0.267349   -4.70506  -0.657019  -0.018656    0.855925 
N  2.94243  -0.31778    -4.59363   0.610587   0.121754   -0.933791 
C  2.268     0.122481   -5.79368  -0.942749  -0.281581    0.424149 
C  2.34514  -0.238151   -3.3638    0.423739   0.524189    0.491539 
C  2.97341   0.42138    -2.28477  -0.660355  -0.308754   -0.0452288
C  2.37707   0.435374   -1.04869   0.269206   0.331002    0.479752 
C  1.15108  -0.186888   -0.780468 -0.211692  -0.423636   -0.983453 
C  0.490006 -0.179141    0.480816 -0.23014    0.084765    0.811306 
C  1.02182   0.297401    1.63426  -0.448619  -0.322332   -0.181862 
C  0.362566  0.313398    2.91278  -0.628298  -0.612564   -0.122266 
C -1.02008   0.0243363   3.04699   0.478889   0.567907    0.573066 
C -1.61693   0.0293989   4.28817  -0.367078  -0.161172   -0.0447447
C -0.848743  0.255602    5.42811  -0.354703   0.0600905   0.134872 
N -1.44043   0.287918    6.73458  -0.676478  -0.135564   -0.427252 
O -2.62934  -0.00928978  6.81125   0.65319    0.15998     0.153596 
O -0.740899  0.622422    7.66938  -0.132363  -0.0825856   0.0598403
C  0.499047  0.498332    5.3048    1.18087    0.258635    0.440348 
C  1.11163   0.518477    4.07658  -0.34564   -0.0616185  -0.308377 
C  0.519603 -0.811343   -1.87862   0.327264   0.218892   -0.0835275
C  1.0993   -0.809729   -3.12746  -0.501668  -0.190586   -0.363948 
H  4.75259  -1.19801    -5.1228    0.144289  -0.181046   -0.322705 
H  4.76933  -0.176466   -3.69386   0.455986  -0.200876    0.0402162
H  4.7568    0.582113   -5.27037  -0.0249275  0.159592   -0.300013 
H  2.18459  -0.636366   -6.58178   0.22558   -0.00482657  0.243012 
H  1.26176   0.460378   -5.53836  -0.141593  -0.244323    0.0203723
H  2.75137   0.998976   -6.17825   0.529195   0.445255   -0.446471 
H  3.86196   0.993197   -2.46581   0.221539   0.0643535   0.179467 
H  2.85876   0.987325   -0.243095 -0.0519576 -0.100834   -0.23983  
H -0.520198 -0.609705    0.510436  0.508076   0.226788   -0.166551 
H  2.04126   0.625154    1.65205   0.288535   0.196017   -0.0488636
H -1.61927  -0.0976872   2.1736   -0.23632   -0.131739   -0.268078 
H -2.68302  -0.140174    4.42709   0.248926  -0.00871495 -0.166695 
H  1.09315   0.685141    6.19659  -0.175594  -0.0873142  -0.098605 
H  2.16787   0.664905    3.96574   0.246488   0.153458    0.182736 
H -0.429389 -1.30807    -1.76386  -0.101401   0.0314183   0.152971 
H  0.579547 -1.2448     -3.98055   0.0762416 -0.045376    0.309096 
36
Energy=-233.083298488 Properties=species:S:1:pos:R:3:forces:R:3
C  5.88275   1.02839  -3.24557   -0.725169  -0.595454   0.474481  
N  5.55861   1.21958  -1.83661    1.34159    0.616414  -0.800763  
C  6.73652   1.38293  -1.01493   -0.57184    0.678412   0.836122  
C  4.38497   0.72981  -1.32839   -0.319929  -0.851221  -0.239658  
C  3.74703  -0.39029  -1.90496   -0.0129797  0.654474   0.687849  
C  2.54238  -0.823427 -1.41008   -0.918585  -0.696176   0.408913  
C  1.88324  -0.202466 -0.341367   1.61178    1.31848    0.65023   
C  0.717834 -0.561911  0.432223  -2.03521   -0.699688  -0.577688  
C -0.427502  0.165105  0.431237   2.06945   -0.69361    0.78885   
C -1.64193  -0.267654  1.07755   -1.06804    0.139163   0.945303  
C -1.80647  -0.505812  2.46661   -0.0255893 -0.423349  -1.08846   
C -3.02933  -0.892582  2.96841   -0.212997  -0.143393   0.32969   
C -4.13001  -0.989093  2.1199     0.11366   -0.103183   0.320061  
N -5.41307  -1.40562   2.60804    0.151962  -0.393773   0.636546  
O -5.43107  -2.0081    3.67781   -0.117895   0.467888  -0.668933  
O -6.38821  -1.15815   1.92762    0.0920959 -0.0783533  0.167502  
C -3.98271  -0.721839  0.779179  -0.604848   0.107916  -1.06199   
C -2.76914  -0.354655  0.253277   0.340282   0.152038   0.522799  
C  2.55175   0.894143  0.246153   0.319086  -0.0619667 -0.619867  
C  3.77174   1.32064  -0.228609   0.315264   0.452608   0.278336  
H  5.6647    1.93457  -3.7927     0.123114   0.335862  -0.198208  
H  5.22386   0.245494 -3.59682    0.0671525  0.0191153 -0.639377  
H  6.90204   0.704049 -3.41131    0.204309   0.0895891  0.114428  
H  7.53014   1.99539  -1.46101   -0.506179  -0.168009  -0.138296  
H  6.43943   1.84494  -0.071441   0.0792652  0.251616   0.00601249
H  7.12827   0.426621 -0.728968   0.568183  -0.800211  -0.0373818 
H  4.25946  -0.95493  -2.65853   -0.204462  -0.195527  -0.205998  
H  2.09099  -1.71521  -1.84208    0.03948    0.140191   0.0486485 
H  0.707537 -1.55169   0.908685  -0.0438656  0.284781  -0.320048  
H -0.415572  1.17219   0.0670281 -0.117861   0.170011  -0.594361  
H -0.955646 -0.483083  3.10873    0.364044   0.184838   0.251097  
H -3.18352  -1.13046   4.01924    0.168167   0.138278  -0.215565  
H -4.8423   -0.808871  0.118359   0.0764584  0.0113403  0.192738  
H -2.646    -0.102709 -0.781485  -0.134893  -0.0977282 -0.276433  
H  2.12028   1.42613   1.0776    -0.113156  -0.112319   0.10597   
H  4.30635   2.13133   0.265535  -0.311851  -0.0990554 -0.0825544 
36
Energy=-233.329320141 Properties=species:S:1:pos:R:3:forces:R:3
C  6.7158     1.07224    0.523675   -0.0503682 -0.465745  -1.07324  
N  6.0873    -0.172058   0.0923294   0.622736   0.20964    0.600758 
C  6.92577   -1.02491   -0.719098   -0.734434  -0.65458    0.186675 
C  4.72081   -0.227741   0.0203629  -0.436004   0.589039  -0.230218 
C  3.95204    0.929427  -0.232589   -0.177682  -0.753451   0.0824447
C  2.58168    0.853812  -0.241823   -0.426434   0.485424  -0.123511 
C  1.87644   -0.332719  -0.00311093  0.943068  -0.745894   0.0497459
C  0.459186  -0.472164  -0.0147813  -1.18059    0.353965   0.0177072
C -0.413136   0.566491   0.00970038 -0.0477831  0.256852   0.895503 
C -1.85534    0.527519   0.134262   -0.170371  -0.382917  -1.10508  
C -2.698      1.66893    0.114973    0.412276  -0.928419   0.449742 
C -4.06709    1.52514    0.073816   -0.431288   0.0590071  0.0787984
C -4.63031    0.254047  -0.01482     0.301182   0.537771   0.119145 
N -6.0541     0.0799188 -0.041738   -0.874519  -0.14506    0.587981 
O -6.63438    0.104437   1.0401      0.479448   0.0790453 -0.955905 
O -6.58594   -0.109089  -1.11715     0.16733    0.065662   0.336509 
C -3.81497   -0.85297   -0.0349047  -0.148507  -1.18319   -0.0281551
C -2.44876   -0.734884   0.0257935  -0.264151   0.528126   0.0508996
C  2.66079   -1.48715    0.213024    0.186225   0.341429  -0.188804 
C  4.03616   -1.42503    0.200426    0.125243  -0.593445  -0.0277084
H  5.98276    1.86453    0.578429    0.0999236  0.0825556  0.359978 
H  7.41435    1.30186   -0.269882    0.476423   0.593036  -0.126314 
H  7.27615    0.989903   1.44609    -0.0981311 -0.27364    0.304384 
H  7.69998   -1.57174   -0.166393   -0.164295   0.281715   0.111435 
H  6.30052   -1.7529    -1.23964    -0.0585316 -0.140092   0.228593 
H  7.37357   -0.450591  -1.50613     0.59949    0.494039  -0.431499 
H  4.44804    1.83637   -0.516686   -0.111278   0.271396   0.0302633
H  2.0112     1.74953   -0.482474    0.171062  -0.169411   0.028264 
H  0.0546817 -1.49331   -0.0348872   0.495821   0.444658   0.0156769
H -0.045353   1.56453    0.134786    0.440774   0.374627  -0.197767 
H -2.27247    2.63914    0.234785    0.223641   0.425003  -0.122319 
H -4.7473     2.37419    0.105905    0.342603  -0.0642415 -0.0372571
H -4.25929   -1.8441    -0.0933071   0.0117036  0.167751  -0.0388462
H -1.79742   -1.58456   -0.0305286  -0.282599  -0.270221   0.0634748
H  2.20092   -2.44369    0.397516   -0.182699  -0.0267397 -0.0381784
H  4.63308   -2.32967    0.312291   -0.259284   0.156302   0.126821 
36
Energy=-233.107836005 Properties=species:S:1:pos:R:3:forces:R:3
C  5.55473    1.63989    3.5419     0.0639244   0.348834    -1.23431  
N  5.4038     0.839483   2.33133    0.0582817  -0.0326063    0.270639 
C  6.55289    0.776368   1.45497    0.394243    0.214078     0.505882 
C  4.15111    0.653636   1.80998   -0.849366    0.625119     0.0573144
C  3.13002    1.61117    1.99578    0.189034   -0.744789    -0.209002 
C  1.86855    1.37128    1.51117   -0.823525    0.160346    -0.0470986
C  1.51805    0.199149   0.828925   1.64114    -0.162114    -1.32653  
C  0.300498   0.040709   0.0566248 -1.60557    -0.64108      0.375992 
C  0.0591025 -0.384914  -1.20865    1.20369     0.481675     1.27743  
C -1.21181   -0.688349  -1.81381   -1.55348     0.000115651  0.757087 
C -2.09759   -1.61217   -1.20126    0.347321    0.422631    -0.862072 
C -3.34111   -1.85102   -1.74291   -0.493805   -0.0983286    0.0480667
C -3.76101   -1.13565   -2.86214    0.0887929  -0.412812     0.34275  
N -5.04358   -1.38793   -3.45351   -0.239085    0.0188008   -0.807051 
O -5.0518    -1.63903   -4.65542   -0.0400559   0.23876      0.901553 
O -6.02932   -1.307     -2.74862    0.259152   -0.21419     -0.0859558
C -2.91959   -0.211748  -3.43581    0.0369618   0.583582    -0.997948 
C -1.66809    0.0281705 -2.92556    0.349396   -0.432533     0.553491 
C  2.55945   -0.731903   0.620937   0.0577563   0.430591     0.050449 
C  3.8335    -0.488762   1.08285    0.362841   -0.455536    -0.10702  
H  4.58687    1.89078    3.95224   -0.0265299  -0.225603     0.24038  
H  6.03238    2.54918    3.20209    0.23329     0.765701     0.387278 
H  6.19409    1.18803    4.28933    0.0228802  -0.434838     0.0215613
H  6.37002    0.875047   0.377597  -0.411688   -0.058877     0.423332 
H  7.24943    1.56148    1.7555     0.00241222  0.257349    -0.181433 
H  7.08021   -0.13552    1.65541    0.396463   -0.824353    -0.193623 
H  3.37549    2.56259    2.42452   -0.133415    0.165388     0.197607 
H  1.10916    2.14288    1.62795    0.117812   -0.10778     -0.0569812
H -0.5559     0.202624   0.725312  -0.192058    0.00272844  -0.503755 
H  0.866633  -0.449356  -1.90918    0.603859   -0.0383366   -0.134494 
H -1.75965   -2.19757   -0.37673    0.143265   -0.106798     0.419771 
H -4.02934   -2.58625   -1.33014    0.264843    0.161791     0.0599338
H -3.24727    0.336863  -4.31604   -0.0180416  -0.0967106    0.168748 
H -1.0159     0.773968  -3.33519    0.0381045   0.162528    -0.271744 
H  2.38024   -1.65728    0.0993619 -0.183625    0.0155867   -0.144701 
H  4.64309   -1.18607    0.869506  -0.305212    0.0316792    0.104456 
36
Energy=-233.191438668 Properties=species:S:1:pos:R:3:forces:R:3
C  5.48409     2.21424     -3.13819    -0.565406    0.817824   0.714073 
N  4.05314     2.49645     -3.18075     0.937546   -0.216662  -1.02258  
C  3.72856     3.84485     -3.58788    -0.863582   -0.404118  -0.441436 
C  3.20849     1.75424     -2.39893     0.0702121  -0.212095   0.809014 
C  3.64663     1.18134     -1.18491    -0.519779    0.182687  -0.54019  
C  2.79452     0.394517    -0.451064   -0.107147   -0.115603   0.578997 
C  1.48062     0.110504    -0.84502     0.726108    1.47045   -0.602906 
C  0.591972   -0.622194     0.00202685 -1.12519    -1.12574    0.962433 
C  0.409817   -0.552462     1.34453     1.62255    -0.504039  -1.87729  
C -0.430495   -1.4544       2.0991     -0.884447   -0.447234   1.07027  
C -0.00874488 -2.5653       2.87454    -0.518913    0.668753  -0.877405 
C -0.921561   -3.29384      3.60445    -0.150238   -0.201261   0.398359 
C -2.25809    -2.90207      3.63586     0.417994   -0.320738  -0.0339982
N -3.22688    -3.66339      4.37086    -0.809562   -0.0407875 -0.158529 
O -4.28533    -3.90069      3.79546     0.761599    0.181022   0.499519 
O -2.95955    -3.99324      5.50877     0.0547904  -0.083461  -0.325634 
C -2.66342    -1.80302      2.91584    -1.10066     0.440784  -0.262447 
C -1.7753     -1.07394      2.16493     0.55182    -0.379463   0.125869 
C  1.04737     0.719874    -2.04318     0.252702   -0.329103   0.345521 
C  1.88785     1.52984     -2.7734     -0.274793    0.206117  -0.340473 
H  5.68521     1.38129     -2.47955     0.112455   -0.230197  -0.236067 
H  5.91753     3.10739     -2.70825     0.764872    0.237328   0.237306 
H  5.93192     2.0632      -4.11197    -0.237344   -0.157068  -0.330019 
H  4.33843     4.23867     -4.4106     -0.00980528 -0.454952   0.277636 
H  2.68179     3.87157     -3.89684     0.0198931  -0.0274417 -0.246409 
H  3.77305     4.50954     -2.74765     0.396477    0.647255   0.635881 
H  4.60874     1.45001     -0.795779    0.218853   -0.165103   0.127462 
H  3.14019    -0.000279371  0.503038   -0.0540109   0.0266057 -0.190759 
H  0.00276291 -1.35381     -0.567484   -0.152745    0.259931   0.364236 
H  1.04516     0.0771943    1.93349     0.199772    0.421492   0.167235 
H  1.00233    -2.89764      2.81122     0.472532   -0.0248466  0.0421289
H -0.644945   -4.17985      4.17284     0.119501    0.25991   -0.15768  
H -3.70992    -1.50696      2.93453     0.147767   -0.101488   0.0774622
H -2.06632    -0.190842     1.63125    -0.25821     0.100332  -0.116436 
H  0.0494421   0.56149     -2.41675    -0.170467   -0.0629677  0.144294 
H  1.5283      2.04048     -3.66624    -0.045152   -0.316115   0.182556 
36
Energy=-233.296526478 Properties=species:S:1:pos:R:3:forces:R:3
C  6.18009  -1.94804     1.70592     0.113484   -0.907787  -0.941132  
N  5.11386  -2.69756     1.04912     0.0200952   0.235144   0.184941  
C  5.50524  -3.84782     0.264265    0.596892    0.0302046  0.15701   
C  3.95823  -2.03271     0.735957   -0.135675    0.985951  -0.244299  
C  3.95695  -0.643393    0.483316   -0.516383   -0.544098   0.0435221 
C  2.77505   0.0061973   0.228677   -0.00841913  0.56814   -0.215855  
C  1.53239  -0.640025    0.208953    0.577152   -0.964801   0.0406035 
C  0.298404  0.00897746 -0.0817808  -0.972539    0.737147  -0.210477  
C  0.144592  1.32181    -0.387009    0.110771    0.0343153  1.19877   
C -1.10859   2.03427    -0.522378   -0.255488    0.0949346 -0.915192  
C -1.34035   3.39486    -0.193178   -0.0745438  -1.09655   -0.0612904 
C -2.5434    3.9917     -0.498503   -0.394111    0.239651   0.0440398 
C -3.51748   3.27747    -1.19262     0.29451     0.100201   0.520359  
N -4.79352   3.85962    -1.4944     -0.396696    0.65939   -0.857331  
O -4.97757   4.18405    -2.66427     0.0125659  -0.352513   0.91504   
O -5.59183   4.01211    -0.591882    0.336985   -0.0567756 -0.255998  
C -3.28129   1.97006    -1.54698    -0.616091   -0.832089  -0.570944  
C -2.09792   1.34827    -1.23526     0.0441366   0.472101   0.312318  
C  1.55565  -2.03497     0.428564    0.257945    0.290255  -0.0165183 
C  2.73935  -2.69859     0.661212   -0.157736   -0.578948  -0.0765654 
H  6.39911  -1.05341     1.14046     0.323228    0.380793   0.109915  
H  7.03378  -2.61021     1.64964     0.467929    0.0899988  0.245111  
H  6.00397  -1.72093     2.74948    -0.465896    0.0457966  0.0492567 
H  4.95331  -4.0325     -0.66589    -0.114029    0.410711   0.440226  
H  6.56392  -3.74641     0.0176947   0.0472349   0.0793071 -0.374792  
H  5.46256  -4.71447     0.894236   -0.288107   -0.860615   0.282461  
H  4.89169  -0.126572    0.391472    0.0188042   0.285226   0.147704  
H  2.80383   1.06899    -0.00651862  0.0799694  -0.246907   0.087106  
H -0.598684 -0.622583   -0.0257278   0.405747    0.232968  -0.0176087 
H  0.989846  1.97815    -0.345072    0.446097    0.126638  -0.0278598 
H -0.618088  3.92722     0.382728    0.4041      0.257759   0.10249   
H -2.77654   5.01774    -0.22013     0.267623   -0.223396   0.00550791
H -4.04877   1.41269    -2.07939     0.0969845   0.146104   0.0307179 
H -1.88128   0.343496   -1.54002    -0.208048   -0.179953  -0.117741  
H  0.64631  -2.61252     0.423696   -0.17286     0.0720416 -0.0814578 
H  2.75457  -3.78222     0.773958   -0.145632    0.269659   0.067968  
36
Energy=-233.101611195 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73611    0.976662  -0.892071  -0.35547     0.0402575  0.65877  
N  6.06148    0.244233   0.173907   1.14126     0.238357  -0.109821 
C  6.92761   -0.678493   0.871966  -0.778633   -0.22311    0.675672 
C  4.71002    0.040405   0.0867278 -0.524788   -0.253422  -0.817555 
C  4.05104    0.0166976 -1.16195    0.0917622  -0.0407983  0.921315 
C  2.68766   -0.131929  -1.21509   -1.13693    -0.130136  -0.247553 
C  1.88406   -0.259307  -0.0748332  2.02749    -0.142927   1.19438  
C  0.475619  -0.484198   0.0773398 -2.37723     0.7304    -1.41032  
C -0.429233   0.508364  -0.113481   1.07513    -0.71806    1.31909  
C -1.86296    0.368073   0.0209865 -1.10564     0.198378  -0.371916 
C -2.71477    1.11305    0.876963   0.529826   -0.852649  -0.531521 
C -4.08052    0.94434    0.821672  -0.404008   -0.0440859  0.18054  
C -4.63727    0.085647  -0.123544   0.108419    0.0739141  0.533313 
N -6.05366   -0.135963  -0.179182  -0.549934    0.323147  -0.704139 
O -6.57198   -0.0392907 -1.2881     0.311945   -0.268866   0.806703 
O -6.64742   -0.378176   0.852256   0.221484    0.136802  -0.224253 
C -3.81657   -0.609215  -0.980441  -0.21345    -0.723336  -0.936141 
C -2.45167   -0.472548  -0.929987   0.0112313   0.333337   0.546567 
C  2.56265   -0.269053   1.16373    0.386287   -0.0295393 -0.490553 
C  3.93246   -0.144399   1.2251     0.276311   -0.0453845  0.524077 
H  7.8026     0.889029  -0.740461   0.165094   -0.0408887 -0.138187 
H  6.45191    2.01197   -0.758653   0.0118402   0.482526  -0.179906 
H  6.45548    0.681667  -1.89498    0.191388   -0.256017  -0.20324  
H  7.74583   -0.208591   1.43198   -0.272145    0.179858  -0.260023 
H  6.3301    -1.26666    1.5712    -0.00401237  0.167806   0.174602 
H  7.32116   -1.40299    0.186396   0.595987   -0.425622  -0.583066 
H  4.63352    0.0122368 -2.06193   -0.113215    0.174761  -0.225474 
H  2.2068    -0.191368  -2.19024    0.0445729   0.0415626  0.154558 
H  0.103869  -1.50283    0.25334    0.287128    0.406955   0.0275834
H -0.0954276  1.52366   -0.182466   0.3203      0.346275  -0.199042 
H -2.28944    1.73078    1.63474    0.218046    0.386625   0.198941 
H -4.7631     1.46137    1.4935     0.312882   -0.0267102 -0.0902133
H -4.25485   -1.28682   -1.70977   -0.0161334   0.163418   0.105898 
H -1.80002   -0.974722  -1.6174    -0.0214227  -0.264046  -0.150282 
H  2.02346   -0.36982    2.09088   -0.185396   -0.0822148 -0.0165083
H  4.45283   -0.209062   2.18021   -0.269973    0.143435  -0.132299 
36
Energy=-233.266144353 Properties=species:S:1:pos:R:3:forces:R:3
C  3.99728   -0.694478  -4.8525     0.93249    -0.833037   0.45231  
N  4.45647   -1.02699   -3.50767   -0.230926    0.446013   0.165938 
C  5.48773   -2.03487   -3.39553   -0.0814176  -0.120009  -0.669674 
C  3.58551   -0.836623  -2.46807   -1.08932    -0.109169   0.0977278
C  2.18798   -0.891688  -2.66278    0.666077    0.100818   0.448194 
C  1.33907   -0.639836  -1.61415   -0.83141     0.200881   0.467822 
C  1.78459   -0.316078  -0.326166   1.93526    -0.212173  -0.514245 
C  1.01579   -0.0500636  0.846565  -2.31495     0.59378    0.769301 
C -0.0885882  0.737509   0.825826   1.13297    -0.582861  -0.528731 
C -0.993406   1.05202    1.90244   -0.361747   -0.784458   1.73511  
C -1.8699     0.061006   2.4152     0.18        1.05182   -0.230889 
C -2.66996    0.332091   3.50294   -0.254569   -0.116318   0.444105 
C -2.57426    1.56387    4.14663   -0.200394   -0.442708  -0.245563 
N -3.41644    1.87208    5.2665    -0.336709    0.736895   0.251659 
O -4.05263    2.92021    5.20009    0.508532   -0.789058   0.11098  
O -3.42391    1.10736    6.21002   -0.133943    0.0530594 -0.322609 
C -1.69805    2.51302    3.67543    0.127282    1.12844    0.196682 
C -0.905672   2.27263    2.58067   -0.0404883  -0.679894  -0.480639 
C  3.18454   -0.300009  -0.140372  -0.139566   -0.309416  -0.468005 
C  4.04321   -0.574754  -1.18098    0.564754   -0.0714052  0.210368 
H  3.35471   -1.48436   -5.2148    -0.413222   -0.17963   -0.463107 
H  4.90327   -0.687345  -5.44374    0.157062    0.0828939 -0.450484 
H  3.52603    0.274558  -4.95496   -0.122721    0.0278586  0.472548 
H  5.54608   -2.58694   -2.4491    -0.374711    0.520413  -0.205278 
H  5.3534    -2.75693   -4.20328   -0.181002   -0.384501   0.0185632
H  6.43122   -1.57222   -3.60896    0.860387    0.307427   0.158875 
H  1.80296   -1.23052   -3.60417   -0.172885    0.15982   -0.187026 
H  0.266404  -0.731173  -1.77755    0.151621    0.04018    0.0495737
H  1.30045   -0.52521    1.79524   -0.00917091  0.219389  -0.499642 
H -0.326458   1.29343   -0.0581256  0.0670742   0.0616315 -0.637734 
H -1.98253   -0.862302   1.89409    0.109746   -0.416518  -0.165329 
H -3.38877   -0.384676   3.89557    0.249704    0.0294151 -0.189478 
H -1.63426    3.47741    4.17446   -0.0337753  -0.191047  -0.0159371
H -0.187991   2.98549    2.22551    0.0603712   0.301636   0.0177472
H  3.61405   -0.0677223  0.819864  -0.121859   -0.0115295  0.153161 
H  5.11945   -0.615132  -1.01583   -0.258554    0.171358   0.0537091
36
Energy=-233.478730179 Properties=species:S:1:pos:R:3:forces:R:3
C  4.20563   4.78747  -0.39801     0.872482  -0.39211    0.234629 
N  4.66869   3.47791   0.0494848  -0.381474   0.157087  -0.340489 
C  6.08824   3.22462  -0.0664964   0.120595   0.835416   0.0746679
C  3.7908    2.42891  -0.0175843  -0.714472  -0.269982  -0.658986 
C  2.73531   2.41483  -0.955541    0.387755  -0.370162   0.578983 
C  1.83668   1.37745  -0.961109   -0.824867  -0.408613  -0.22341  
C  1.89871   0.302929 -0.0645902   1.62235    0.514284   0.666346 
C  1.05149  -0.842468  0.0303434  -1.75644   -0.68048   -0.650082 
C -0.301318 -0.743366  0.00932101  0.107218   0.0756896  0.962002 
C -1.25691  -1.81811   0.178923   -0.177316  -0.249389  -0.833181 
C -2.59232  -1.68035   0.638261    0.880433  -0.428696  -0.0121683
C -3.45178  -2.75631   0.618296   -0.295944  -0.0136662  0.168824 
C -3.03104  -3.97241   0.0845999  -0.332603   0.0115184  0.20616  
N -3.89535  -5.11723   0.0647589  -0.451488   0.326834   0.496739 
O -4.90366  -5.06335   0.763412    0.516033  -0.142455  -0.511888 
O -3.56683  -6.06641  -0.618054   -0.133908   0.0129936  0.084387 
C -1.74919  -4.09866  -0.396634    0.955036  -0.737653  -0.528224 
C -0.868775 -3.04595  -0.368201   -0.461779   0.0124352  0.27848  
C  2.98054   0.314826  0.843236    0.18187    0.311346  -0.436585 
C  3.90026   1.33941   0.840126    0.476285  -0.16058    0.361628 
H  4.6336    4.99413  -1.36868    -0.113111   0.338777  -0.531177 
H  4.62542   5.47996   0.31939     0.0764568  0.512913   0.139767 
H  3.13202   4.92512  -0.403715   -0.0295089 -0.365912   0.0444307
H  6.40635   2.45519  -0.781125   -0.463006   0.0522239  0.0893014
H  6.56936   4.1651   -0.342023    0.0218152 -0.0383605 -0.215808 
H  6.47812   3.00392   0.907707    0.334354  -0.495172   0.606185 
H  2.70543   3.16362  -1.72214    -0.188279   0.180815  -0.0798596
H  1.05747   1.36609  -1.72161     0.104409  -0.0227142  0.136182 
H  1.50093  -1.84366   0.07927     0.0092684  0.625868   0.219819 
H -0.762935  0.221287  0.0672577   0.0588419  0.56992   -0.144293 
H -2.90035  -0.767055  1.09405    -0.150245   0.470417   0.040443 
H -4.46749  -2.70299   1.00571     0.261036   0.145818  -0.0968114
H -1.42135  -5.05305  -0.80261    -0.172206   0.123295   0.0411757
H  0.120015 -3.11511  -0.776712    0.0920479 -0.289423  -0.101593 
H  3.10916  -0.476036  1.56329    -0.100542  -0.160679  -0.0369084
H  4.76249   1.31249   1.50572    -0.331094  -0.0516025 -0.0286869
36
Energy=-232.991488753 Properties=species:S:1:pos:R:3:forces:R:3
C -3.04863   2.67477    2.88192    0.201646  -0.655662   0.773864 
N -2.50048   1.3229     2.92681   -1.16166    0.940702   0.0883211
C -2.53288   0.704229   4.23306   -0.263057  -0.861479  -0.355398 
C -1.55813   0.982058   1.99334    0.859357   0.386165  -0.369145 
C -0.719126  1.95596    1.40886   -0.474254  -0.699684   0.158808 
C  0.17654   1.59362    0.434078   0.559335   0.021459  -0.432483 
C  0.310735  0.280862  -0.0358672 -0.615398  -0.10704    2.3028   
C  1.40226  -0.0971724 -0.896007   1.34878   -0.749796  -1.58182  
C  2.68993  -0.450797  -0.656861  -2.12787    1.87939    0.182703 
C  3.65834  -0.746139  -1.68848    1.16294   -0.586905  -0.652988 
C  4.6912    0.105887  -2.15808   -0.986676  -0.677827   0.0513156
C  5.59255  -0.342431  -3.09795    0.272433   0.0319243 -0.342215 
C  5.53293  -1.66045   -3.54521   -0.0422942  0.53285   -0.153569 
N  6.43738  -2.14143   -4.5497     0.540488  -0.680574   0.19288  
O  6.85363  -3.2865    -4.39719   -0.351443   0.758192  -0.296535 
O  6.7503   -1.39808   -5.45777   -0.0811581 -0.11828    0.284471 
C  4.55652  -2.50027   -3.06357   -0.231118  -1.18059   -0.140006 
C  3.63497  -2.06955   -2.14195    0.191686   0.65177    0.0601754
C -0.510734 -0.68638    0.584024   0.334686   0.443154  -0.25571  
C -1.39514  -0.335765   1.57929   -0.326274  -0.32583    0.221896 
H -2.29498   3.37805    3.20669    0.10983    0.646586   0.0445857
H -3.8441    2.65749    3.61497   -0.323827   0.33171    0.083074 
H -3.47794   2.9682     1.93261    0.255074  -0.236183  -0.306804 
H -3.17123   1.2042     4.97228    0.23352    0.0306272 -0.520073 
H -2.8911   -0.319789   4.1108    -0.313759  -0.145346   0.124169 
H -1.53996   0.59208    4.62205    0.739229   0.230046   0.476275 
H -0.717816  2.95225    1.80468   -0.0802636  0.258083  -0.180003 
H  0.843241  2.35351    0.0294328 -0.0962443 -0.139447   0.0554711
H  1.03956  -0.116171  -1.93276    0.480521  -0.169962  -0.0218191
H  3.09561  -0.340277   0.328132   0.0368698 -0.0993212  0.497081 
H  4.70741   1.12848   -1.85678    0.0670058  0.385165   0.28568  
H  6.36847   0.295154  -3.51751   -0.231364  -0.0250198  0.217283 
H  4.50691  -3.52552   -3.4235     0.112679   0.163991   0.0280454
H  2.89345  -2.72223   -1.72539   -0.159631  -0.243989  -0.119205 
H -0.46787  -1.72164    0.289274   0.2173    -0.0808371 -0.0854713
H -1.98444  -1.09636    2.09058    0.142917   0.0919515 -0.315656 
36
Energy=-233.717356646 Properties=species:S:1:pos:R:3:forces:R:3
C  5.74248    1.13202  -3.44549  -0.360094    1.07314   -0.561923 
N  5.52476    0.297802 -2.32433   0.537326   -0.501761   0.2335   
C  6.69814   -0.271732 -1.6974   -0.81366    -0.564752  -0.161395 
C  4.30697    0.148932 -1.737    -1.21729    -0.201051   0.426771 
C  3.45569    1.2324   -1.47665   0.00264237  0.642373   0.549735 
C  2.25345    1.11424  -0.812675  0.0607012  -1.34731   -0.273311 
C  1.74282   -0.17346  -0.48276   0.197329    1.42606   -0.339789 
C  0.467304  -0.407505  0.125836  0.48539    -0.239438   0.136549 
C -0.307467   0.467236  0.768379 -0.506652    0.614063   0.312022 
C -1.55636    0.181095  1.44354  -0.00278562  0.451561   0.0799573
C -2.03076   -1.1206    1.61215  -0.508177    0.363312   0.114989 
C -3.19208   -1.37176   2.31382   0.491532   -0.257418   0.064868 
C -3.88283   -0.317751  2.89904  -0.198434   -0.789686  -0.14526  
N -5.06252   -0.626171  3.65387  -0.00482041  0.912033  -0.120629 
O -5.37138   -1.77408   3.85293   0.165421   -0.702643  -0.0543584
O -5.71632    0.319739  4.04689  -0.146789    0.337379   0.162388 
C -3.43561    0.984085  2.7289   -0.454598    0.152807   0.431368 
C -2.30682    1.24051   2.01697   0.895592   -1.08693   -0.248201 
C  2.53877   -1.25043  -0.83518  -0.0135474  -0.658053   0.202105 
C  3.78682   -1.10726  -1.38012   0.425041   -0.589508  -0.704754 
H  6.03       0.528388 -4.30386   0.291503   -0.125965  -0.208189 
H  6.50694    1.91547  -3.28667  -0.124154   -0.303147   0.0938378
H  4.81128    1.64535  -3.7386    0.259471   -0.185366   0.224458 
H  6.36106   -0.908143 -0.877173  0.12153    -0.197517  -0.187227 
H  7.30995   -0.846116 -2.40991  -0.114566    0.24694    0.248908 
H  7.23795    0.53305  -1.24083   0.819126    0.474148   0.0982741
H  3.80755    2.24226  -1.64756   0.0537659  -0.0617435 -0.293188 
H  1.6747     1.98421  -0.614509 -0.237765    0.414228   0.145888 
H  0.204351  -1.43952   0.146424 -0.261954   -0.62018   -0.123226 
H  0.0192265  1.4938    0.814137 -0.0957854   0.215917  -0.0144261
H -1.48238   -1.92039   1.18409   0.23589    -0.57895   -0.175523 
H -3.50419   -2.39417   2.48817  -0.139806    0.157998  -0.0723784
H -3.95619    1.7879    3.21042  -0.277309    0.171981   0.116152 
H -1.9004     2.21699   1.99565   0.147906    0.768417  -0.228653 
H  2.15485   -2.25101  -0.643852  0.149422    0.130359  -0.0618187
H  4.29015   -2.02561  -1.70189   0.138602    0.458694   0.332481 
36
Energy=-232.529579358 Properties=species:S:1:pos:R:3:forces:R:3
C  2.53691    2.27212    5.1037    0.611737    0.0748337  0.718322  
N  1.36589    2.40246    4.32073  -0.59262     0.143613  -0.738361  
C  0.294511   3.27411    4.75607   0.753972   -0.123475   0.296662  
C  1.27562    1.86647    3.07386  -0.0239979  -0.924969  -1.54601   
C  2.30865    1.96741    2.13099   0.0168685   0.722581  -0.348246  
C  2.20806    1.50076    0.837799 -1.29152    -1.19562   -0.208407  
C  1.07017    0.743868   0.437676  0.629563   -0.393143   2.03386   
C  0.835067  -0.0337073 -0.761068  1.09083     0.536379  -1.48186   
C  1.19825   -1.25807   -1.1449    1.42753     0.722725   0.468661  
C  1.30231   -1.68493   -2.54745  -1.94665    -0.675167  -0.212557  
C  2.41372   -2.16422   -3.24238  -0.655737    0.357507   0.528651  
C  2.28159   -2.74288   -4.48809  -0.0389729  -0.100661  -0.0488508 
C  1.01797   -2.89      -5.0468    0.766444    0.566925  -0.0100713 
N  0.920867  -3.51644   -6.3333   -0.711227   -0.748547  -0.227735  
O  1.43308   -3.01709   -7.30335   0.426107    0.454906   0.124271  
O  0.289632  -4.55415   -6.37026  -0.15605    -0.0636638  0.150413  
C -0.0965834 -2.40549   -4.37841  -0.262851   -0.477081  -0.799719  
C  0.0296305 -1.81113   -3.16286   1.3822     -0.150773   0.417877  
C  0.0960541  0.555929   1.40379  -0.519026    0.0438268  0.00794308
C  0.155692   1.13386    2.64376  -0.22385    -0.190762   1.15101   
H  2.77871    3.24011    5.53772   0.334548    0.276648   0.0815359 
H  3.42558    1.88747    4.56919  -0.69743     0.225787   0.00198112
H  2.3575     1.59733    5.95753  -0.00378639 -0.080585  -0.0649401 
H  0.765109   4.18399    5.13296  -0.146375    0.39504   -0.140727  
H -0.44032    3.5119     3.97161   0.505025   -0.322643   0.329519  
H -0.146879   2.79812    5.6082   -0.922085   -0.149176   0.561633  
H  3.17465    2.57979    2.34978   0.0457898  -0.167242   0.198458  
H  3.01698    1.64487    0.162564  0.378207    0.0709438 -0.421704  
H  0.491387   0.655235  -1.49718  -0.416042    0.218949  -1.11852   
H  1.6277    -1.91358   -0.404269  0.181242   -0.203773   0.0657651 
H  3.37067   -2.07105   -2.79608   0.670577   -0.0348313  0.296042  
H  3.14919   -3.16726   -4.9783   -0.0974046   0.182675  -0.0495677 
H -1.07048   -2.55183   -4.80161  -0.269097   -0.0288584 -0.236058  
H -0.830528  -1.55792   -2.60147  -0.59864     0.398135   0.269741  
H -0.763013  -0.0614307  1.14682   0.134468    0.118319   0.130648  
H -0.623439   0.845128   3.35779   0.218261    0.521182  -0.179655  
36
Energy=-232.573269889 Properties=species:S:1:pos:R:3:forces:R:3
C  3.99058  -2.2683     4.46946   -0.283893   0.901848   0.897502 
N  3.53499  -2.83263    3.25525   -0.0529311 -0.920641   0.621812 
C  3.70038  -4.2621     3.09772    0.831332   0.55998   -0.42635  
C  2.79922  -2.13976    2.34492   -0.776074   0.947849  -1.07803  
C  1.72788  -1.31237    2.711     -0.675807  -0.440396   0.193211 
C  0.9207   -0.663773   1.80105    0.795026   0.13804   -1.55921  
C  1.24159  -0.691632   0.413959   1.57592    0.270929   1.51128  
C  0.6982    0.0810187 -0.682539  -1.93992    1.05758   -0.110936 
C  0.876412  1.33979   -1.08509    0.870092   0.246502   1.22595  
C  0.146058  2.2149    -1.99699   -1.28705   -0.454519  -0.737152 
C  0.155554  1.89069   -3.35444   -0.303942   0.608343   0.35824  
C -0.662392  2.54752   -4.2509    -0.324012  -0.132038  -0.192157 
C -1.54162   3.52106   -3.79295    0.785482   0.105871  -0.11512  
N -2.39158   4.1762    -4.74468   -0.909203  -0.283297  -0.321556 
O -2.25717   5.34563   -5.00366    0.438401   0.277808   0.353939 
O -3.2497    3.47536   -5.24379    0.0577438 -0.226225  -0.08579  
C -1.55402   3.86805   -2.45013   -0.401346   0.470873  -0.545682 
C -0.732383  3.24312   -1.56632    1.09177   -1.61648   -0.116715 
C  2.36301  -1.42535    0.0651513  0.0351668 -0.304342  -0.424828 
C  3.07871  -2.16597    0.96756    1.10994   -0.357422   0.349035 
H  5.06328  -2.09385    4.41731    0.401739  -0.101324   0.137244 
H  3.77048  -2.8798     5.36446    0.0255528  0.0568801 -0.383291 
H  3.53374  -1.27821    4.63554    0.0715102 -0.316649  -0.0872618
H  4.58469  -4.40177    2.47331    0.379315  -0.543098   0.137297 
H  3.81761  -4.78218    4.06088   -0.15056    0.311322  -0.425623 
H  2.87511  -4.63203    2.52362   -0.603916  -0.461138  -0.0499773
H  1.39416  -1.29362    3.7411     0.240057   0.090239   0.0642629
H  0.100635 -0.0817     2.14709   -0.469022   0.297077   0.113675 
H -0.145729 -0.459651  -1.04321   -0.809541  -0.203343  -0.888335 
H  1.68299   1.90259   -0.643122   0.413004   0.0338675  0.476085 
H  0.811106  1.12822   -3.68987    0.358035  -0.521371  -0.26267  
H -0.685806  2.23315   -5.28712    0.0423341  0.177368   0.0513326
H -2.25765   4.59701   -2.10011   -0.154751   0.282291   0.0529246
H -0.833212  3.41973   -0.528151   0.0811406  0.278345   0.756132 
H  2.66609  -1.42535   -0.980463   0.0149246 -0.0392331  0.214736 
H  3.99798  -2.63423    0.598894  -0.476509  -0.191496   0.296024 
36
Energy=-232.736055852 Properties=species:S:1:pos:R:3:forces:R:3
C -0.715339  -5.29844  -1.66858   -0.6485    -0.374445  -0.903786 
N  0.490251  -4.62     -1.37245    0.591551  -0.558709   0.222985 
C  1.73663   -5.33851  -1.53075   -0.211916   0.616412   0.27852  
C  0.527714  -3.29555  -1.06492   -0.112218   1.50745    0.645831 
C -0.17963   -2.32964  -1.795      0.164639   0.130643  -0.600431 
C -0.0941928 -0.97581  -1.54988    0.545551   0.34626    1.67311  
C  0.624514  -0.498651 -0.416941   0.915546  -1.00043   -1.02311  
C  0.89244    0.83964   0.0700369 -1.26757    0.940703  -0.453064 
C  1.98125    1.54821   0.371237   0.662429  -0.85755    1.31633  
C  2.0201     2.8256    1.10897   -0.982853   0.53963   -1.5545   
C  3.043      3.30508   1.92852   -0.660467  -0.320298  -0.420117 
C  3.08862    4.62982   2.31204    0.073917   0.22002   -0.0857445
C  2.1247     5.51424   1.84387    0.294671  -0.488064   0.0455992
N  2.21704    6.89625   2.21621   -0.142341   0.608064   0.770564 
O  2.78212    7.68565   1.50189    0.140997  -0.156855  -0.5343   
O  1.73209    7.1943    3.28982   -0.102171  -0.220359  -0.0103152
C  1.09151    5.05309   1.04162   -0.0769926  0.836851   0.162954 
C  1.02628    3.74432   0.681587   1.15887   -0.655936   0.464783 
C  1.23701   -1.46438   0.36397    0.66368   -0.26932    0.238797 
C  1.24653   -2.79326   0.033686  -0.247223  -1.01009    0.620883 
H -1.53749   -4.58893  -1.73578   -0.0510483  0.012043   0.233607 
H -0.990901  -6.09926  -0.957146   0.274611   0.332093   0.0131353
H -0.639934  -5.76491  -2.66521   -0.0969968 -0.124926   0.0642102
H  2.43907   -4.68401  -2.04999    0.248757   0.0461495  0.260802 
H  2.15642   -5.6772   -0.571081  -0.0420364 -0.0731612 -0.331943 
H  1.53626   -6.1466   -2.20482    0.058062  -0.754746  -0.0790606
H -0.696279  -2.61716  -2.70232   -0.153741  -0.161053   0.148704 
H -0.628757  -0.294987 -2.16776   -0.158042   0.407036  -0.380742 
H -0.0659941  1.27141   0.242087  -0.700217   0.974087   0.270229 
H  2.94083    1.06571   0.276123   0.284425  -0.0793456 -0.167646 
H  3.78847    2.62788   2.25909    0.587088  -0.392525   0.205517 
H  3.92777    4.99255   2.8929    -0.176317  -0.0345225  0.0535093
H  0.370571   5.7478    0.658714  -0.231113   0.256978  -0.0434008
H  0.312616   3.42213  -0.029765  -0.607045  -0.195961  -0.327516 
H  1.75149   -1.13811   1.2662    -0.0468162 -0.13852   -0.191172 
H  1.68313   -3.4785    0.768574   0.0508284  0.0923936 -0.583226 
36
Energy=-232.470846213 Properties=species:S:1:pos:R:3:forces:R:3
C  4.44289    4.29718   2.12946    1.23234     0.1223    -0.606033 
N  3.06072    4.19579   1.8465    -0.667424    1.14934    0.539539 
C  2.24712    5.37173   2.07372    0.401951   -0.509105   0.822591 
C  2.50827    3.12544   1.21462   -0.485818   -1.45118   -0.746102 
C  3.07895    2.54394   0.073339  -0.10765     0.424959  -0.604434 
C  2.49571    1.51016  -0.627631  -1.31428    -0.898292   0.84229  
C  1.32641    0.874    -0.121857   0.988416    0.493365   1.69082  
C  0.633829  -0.339707 -0.514566   0.920912   -0.415562  -1.90337  
C  0.597238  -1.59399  -0.0631982  1.21861     1.33749   -0.314537 
C  0.123981  -2.70954  -0.875204  -1.58081    -0.980761   0.570497 
C  0.783305  -3.37454  -1.91007   -0.4906      0.636704   0.639372 
C  0.240391  -4.50007  -2.49533   -0.00988276 -0.344421   0.130625 
C -0.963521  -5.00756  -2.02248    0.270823    0.754035  -0.520967 
N -1.49076   -6.18891  -2.64187   -0.15867    -1.09117    0.310371 
O -2.23351   -6.11729  -3.58839   -0.0459736   0.570782  -0.156332 
O -1.14788   -7.24085  -2.13936    0.152827    0.0494472  0.107875 
C -1.64121   -4.35137  -1.00568   -0.440133   -0.843618  -0.312985 
C -1.1246    -3.22757  -0.4427     1.56812     0.160018  -0.367326 
C  0.822754   1.38356   1.06317   -0.36219     0.249301   0.33634  
C  1.34254    2.49119   1.67804    0.265368    0.471736   1.10562  
H  4.80228    3.38154   2.59452    0.0131474  -0.119932   0.236361 
H  4.71714    5.15577   2.77056   -0.521977   -0.438644  -0.263804 
H  5.01344    4.4006    1.1912     0.237905    0.175524   0.073515 
H  2.20925    5.50435   3.15649   -0.0035236   0.590197   0.196295 
H  2.64531    6.27398   1.58454   -0.144837   -0.329142   0.0491076
H  1.24516    5.1432    1.77146   -0.476903    0.160852  -0.457803 
H  3.93339    3.01496  -0.39667    0.133734   -0.0752528  0.244673 
H  2.9647     1.14173  -1.50818    0.190595   -0.219445  -0.501229 
H  0.268573  -0.134737 -1.49395   -0.684805   -0.45981   -1.02216  
H  1.05155   -1.80088   0.892549  -0.0663557  -0.275923   0.174212 
H  1.7141    -2.9946   -2.24608    0.652641    0.200083  -0.230477 
H  0.801443  -5.03698  -3.25037   -0.152521    0.116838  -0.0237372
H -2.55287   -4.76742  -0.625201  -0.335884   -0.129845   0.0135258
H -1.57849   -2.80333   0.413542  -0.470734    0.443899   0.445855 
H -0.0401997  0.887633  1.50422    0.174811    0.162188  -0.0179732
H  0.922511   2.75238   2.65558    0.0987747   0.313043  -0.480214 
36
Energy=-232.745249639 Properties=species:S:1:pos:R:3:forces:R:3
C  5.83395   3.47661  -0.414359   0.677256    -0.319537   0.644451 
N  4.72959   3.19945  -1.25338   -0.8388       0.238665  -0.514563 
C  4.63476   3.87447  -2.53084    0.428932    -0.26122    0.380469 
C  3.83783   2.20606  -0.992469  -1.01143     -1.16553    0.488946 
C  4.23165   0.928796 -0.568379   0.271413    -0.454456  -0.485692 
C  3.35173  -0.114389 -0.3741    -1.74212      0.326855   0.0827795
C  1.94798   0.109736 -0.457868  -0.157597     1.64041    0.464178 
C  0.779916 -0.700316 -0.147895   1.25732     -2.34923    0.507943 
C -0.326563 -0.573225  0.585491   0.0748541    1.08941    1.11338  
C -1.27817  -1.53702   1.1663     0.672234    -1.36999   -1.40648  
C -2.64445  -1.40865   0.911968   0.315236    -0.246711   0.573329 
C -3.51879  -2.44472   1.16918   -0.0502644    0.168494  -0.262874 
C -3.02995  -3.65259   1.65151   -0.601982     0.388264  -0.135496 
N -3.96447  -4.7193    1.86458    0.544307    -0.358014   0.505146 
O -5.04244  -4.69572   1.32594   -0.373129     0.371267  -0.414467 
O -3.61332  -5.60504   2.61877    0.215872    -0.195213   0.114989 
C -1.67762  -3.79371   1.92544   -0.328202    -0.605072   0.313192 
C -0.81501  -2.76838   1.69885   -0.346556     1.22435   -0.900486 
C  1.55731   1.39982  -0.775158  -0.0984952    0.787754  -0.344125 
C  2.44778   2.39179  -1.08843    0.0565135    1.14583    0.182098 
H  5.93757   4.55299  -0.293853   0.133313     0.237158  -0.126263 
H  6.79482   3.06244  -0.772948  -0.148371     0.124576  -0.0675277
H  5.66909   3.07606   0.600009  -0.0936383   -0.0278351 -0.428    
H  5.45421   3.50636  -3.15084   -0.0387104   -0.135666  -0.469655 
H  3.66836   3.73383  -3.03898    0.503383     0.0261604  0.440918 
H  4.85527   4.90435  -2.33529   -0.225498     0.919965  -0.205749 
H  5.28404   0.674613 -0.542385   0.021133     0.214249   0.215634 
H  3.72321  -1.06914  -0.0886038  0.165538    -0.558863   0.116425 
H  1.05905  -1.66822  -0.494119  -0.450636    -1.40734   -0.123821 
H -0.547689  0.395888  1.00332   -0.00735711   0.646053  -0.140043 
H -3.00397  -0.492053  0.519257  -0.291871     0.567712  -0.347476 
H -4.56358  -2.34525   0.901499   0.0693718   -0.0751288  0.171017 
H -1.30432  -4.73878   2.26671   -0.000208372 -0.302116   0.170839 
H  0.22816  -2.91976   1.78843    0.746805    -0.0229276  0.252211 
H  0.490911  1.61772  -0.796816   0.284634     0.0574839 -0.0518635
H  2.03304   3.39504  -1.23579    0.36674     -0.319812  -0.313368 
36
Energy=-233.041126231 Properties=species:S:1:pos:R:3:forces:R:3
C  4.6795    -4.11724   1.85561   0.746466  -0.0564312  0.991714 
N  3.33886   -4.17371   1.40713   0.299608  -0.959273   0.364978 
C  2.63523   -5.4304    1.55137   0.328736   0.130811  -1.0801   
C  2.66109   -3.06505   1.00512  -0.663122   1.27049   -0.671011 
C  2.68418   -1.8622    1.72552  -0.453434   0.0558152  0.705805 
C  1.94349   -0.75241   1.37917  -0.15835   -0.255951  -1.58132  
C  1.21459   -0.732972  0.156016  1.77316   -0.34151    0.618389 
C  0.57422    0.407405 -0.444825 -0.617231   0.655615   1.13587  
C  0.98188    1.67501  -0.517512 -0.321158  -0.807719   1.07687  
C  0.0853624  2.7737   -0.848109  0.489302   1.00843   -1.33124  
C -0.994352   3.25362  -0.105294  0.404127  -0.389818  -0.558334 
C -1.69077    4.37682  -0.502176  0.172876   0.0563767  0.29558  
C -1.28872    5.06888  -1.63793  -0.631226  -0.174843   0.545553 
N -2.01524    6.25325  -1.99294   0.459266   0.0409704 -0.771626 
O -2.93147    6.63082  -1.30689  -0.292015  -0.115868   0.551993 
O -1.66507    6.8179   -3.01039   0.149373   0.119474  -0.212805 
C -0.228141   4.59819  -2.39777  -0.152045   0.705396  -0.388853 
C  0.445467   3.47781  -2.02664  -0.308299  -0.2263     1.39799  
C  1.27779   -1.8872   -0.606458 -0.601994  -0.228578  -0.29636  
C  1.91531   -3.02369  -0.185702  0.609191  -0.79395   -0.409785 
H  4.87528   -3.1508    2.31552   0.239354   0.168091  -0.12179  
H  5.44715   -4.30778   1.08244  -0.373345   0.0853306 -0.0295609
H  4.83228   -4.86461   2.65226   0.0459475  0.142567  -0.206611 
H  2.44828   -5.80066   0.541732  0.0133619 -0.632616  -0.0490455
H  3.20868   -6.16609   2.13602  -0.311195   0.456216  -0.263113 
H  1.67125   -5.22625   1.97159  -0.561471  -0.116548   0.59398  
H  3.16919   -1.82743   2.69318   0.209623  -0.0623107 -0.10786  
H  1.97875    0.115527  1.99276  -0.0846287  0.461124   0.305324 
H -0.445803   0.182463 -0.653569 -0.735801   0.0380061 -0.621593 
H  1.99292    1.89902  -0.217047  0.14549    0.266746  -0.193132 
H -1.2769     2.73362   0.774129 -0.1961    -0.31586    0.629179 
H -2.48186    4.76837   0.125528 -0.0117843 -0.0437212 -0.207535 
H  0.0956956  5.15573  -3.25409  -0.0511849  0.209447  -0.296655 
H  1.32884    3.19407  -2.53485   0.478471  -0.353471  -0.524962 
H  0.774138  -1.88766  -1.5716    0.12859   -0.0639647  0.157246 
H  1.9788    -3.84627  -0.906519 -0.16855    0.0678188  0.55283  
36
Energy=-232.742780411 Properties=species:S:1:pos:R:3:forces:R:3
C  4.24609  -3.83772    3.26793   -0.162144  -0.787026    0.597318   
N  4.47716  -2.71191    2.44319    0.567813  -0.035039   -0.644414   
C  5.82839  -2.38305    2.03877   -0.196331  -0.590106    0.614868   
C  3.45783  -2.03103    1.8537    -1.49836    0.895779   -0.57703    
C  2.38071  -2.67502    1.22805    0.155363  -0.318586   -0.521708   
C  1.37889  -2.00665    0.557335   0.050952   1.71406     0.482423   
C  1.31679  -0.584605   0.598422   1.39091   -1.73967    -0.299336   
C  0.38214   0.300634  -0.0509519 -0.943907   0.219772   -0.418402   
C  0.362255  0.869262  -1.25701    0.772723  -0.183009    1.35678    
C -0.675351  1.80003   -1.67447   -0.730295  -0.00218151 -1.3409     
C -0.989696  3.03608   -1.10768    0.0172149 -0.887455   -0.260921   
C -1.94237   3.85891   -1.67288    0.0877556  0.267607   -0.295984   
C -2.5732    3.47281   -2.84911   -0.105966  -0.277425    0.828835   
N -3.547     4.35697   -3.42122    0.0350476  0.728574   -0.78111    
O -4.72775   4.14134   -3.31158   -0.0927537 -0.514697    0.303463   
O -3.09473   5.30992   -4.02455    0.182812   0.0739578   0.0939718  
C -2.28562   2.24113   -3.41831   -0.643811   0.483042   -0.451204   
C -1.36727   1.41472   -2.85225    1.0221     0.743257    1.04512    
C  2.32574   0.0466534  1.30634    0.0976806  0.547831   -0.112862   
C  3.38177  -0.627424   1.85907    0.524562  -0.0744615   1.0976     
H  5.13651  -4.46302    3.26695   -0.0447883 -0.285518   -0.0616041  
H  3.37376  -4.45665    2.98618    0.373211   0.349143   -0.0514737  
H  4.09734  -3.52984    4.31657   -0.118145   0.034012   -0.031413   
H  6.45357  -3.21424    2.36995    0.195694   0.023127   -0.359884   
H  5.94784  -2.21247    0.957788  -0.192289  -0.00695745  0.42513    
H  6.12656  -1.5395     2.62788    0.576845   0.878181   -0.0304154  
H  2.3968   -3.75133    1.10924   -0.0118339 -0.0140536   0.265792   
H  0.611432 -2.56012    0.0717975 -0.368901  -0.227466   -0.363004   
H -0.398498  0.527308   0.637411  -0.941997   0.373436    0.281647   
H  1.20426   0.701099  -1.90924   -0.148035  -0.116544   -0.392487   
H -0.483931  3.33325   -0.224775   0.339342   0.257343    0.575594   
H -2.12123   4.8413    -1.25329   -0.111811  -0.148318   -0.000960218
H -2.75292   1.96515   -4.34268   -0.254134  -0.0781943  -0.235104   
H -1.05916   0.536335  -3.3549     0.0371841 -0.752911   -0.236892   
H  2.27976   1.13021    1.40096    0.0965404 -0.176097   -0.0394808  
H  4.07304  -0.038742   2.47213    0.0417551 -0.373403   -0.461947   
36
Energy=-233.059081251 Properties=species:S:1:pos:R:3:forces:R:3
C  3.00581   -5.32943  -1.67856   0.637372  -0.251187   -0.934522  
N  2.22445   -4.71798  -0.670377  0.169864  -0.989739    0.300553  
C  1.74781   -5.55813   0.407596 -0.761168   0.287167   -0.600365  
C  2.07948   -3.36807  -0.587481 -0.280058   1.51594    -0.0206805 
C  3.15443   -2.48129  -0.743851  0.46208    0.0508689   0.424029  
C  3.04502   -1.11621  -0.586355 -1.67034    0.546048   -0.237258  
C  1.76637   -0.51899  -0.396191  0.289029  -1.27481     0.979049  
C  1.36704    0.857144 -0.185703  0.981207   0.673419   -0.949456  
C  0.738428   1.52818   0.780149 -0.117887  -0.705439   -0.265797  
C  0.444209   2.94692   0.738187 -0.173572   0.33294     0.759928  
C  0.218332   3.67658  -0.429913  0.250681   0.118016    0.514431  
C -0.115549   5.01462  -0.382351 -0.191802  -0.263224   -0.211456  
C -0.270542   5.64076   0.848284  0.238526   0.214576   -0.832928  
N -0.652465   7.02306   0.851881 -0.0500053 -0.103228    0.913182  
O -0.571483   7.67902  -0.156027  0.102769  -0.0747252  -0.669413  
O -1.03527    7.47348   1.91359  -0.101872   0.0640612   0.32134   
C -0.0346866  4.93624   2.0195   -0.311636   0.603776    0.283853  
C  0.319852   3.62499   1.97881  -0.323901  -0.703924   -1.27107   
C  0.691097  -1.39014  -0.346291 -0.553632  -0.282523    0.42774   
C  0.833627  -2.75167  -0.378156 -0.54219   -0.883191   -0.640272  
H  3.10609   -6.38923  -1.45358   0.211437   0.022441   -0.00102945
H  4.01401   -4.89568  -1.81566  -0.283701  -0.128935    0.155593  
H  2.49718   -5.27744  -2.65588   0.0628179  0.136968    0.0402324 
H  0.657435  -5.51924   0.376372 -0.25235   -0.485785    0.142769  
H  2.10328   -6.59599   0.316083 -0.152128   0.609407    0.0926898 
H  2.03066   -5.10239   1.33486   0.383865  -0.0656202   0.785355  
H  4.16111   -2.87099  -0.830751 -0.0944909 -0.0963306  -0.22159   
H  3.91016   -0.505063 -0.681697  0.441442   0.354452    0.0919816 
H  1.64186    1.37373  -1.07578   0.386667   1.09131    -0.488828  
H  0.387412   0.973184  1.63539   0.159726   0.10942     0.366074  
H  0.313372   3.18317  -1.36326  -0.0295542 -0.268856   -0.645943  
H -0.351117   5.54263  -1.29824   0.133135   0.0698897   0.149883  
H -0.187753   5.41791   2.96478   0.0141839  0.273169    0.228031  
H  0.37515    3.05984   2.87139   0.310111  -0.334524    0.668957  
H -0.305939  -0.962972 -0.253487  0.170381  -0.165642    0.028737  
H -0.0889746 -3.3408   -0.422528  0.484992   0.00382053  0.316202  
36
Energy=-232.706358567 Properties=species:S:1:pos:R:3:forces:R:3
C  1.4941     2.08447     5.37443  0.241968   1.18284    -0.200915 
N  0.849083   0.948618    4.83209 -0.461794  -0.461645    0.557348 
C  0.0280879  0.141582    5.71074  0.868512   0.502556    0.362118 
C  0.801344   0.692527    3.49708  0.0457663 -0.290221   -1.72273  
C  0.520621   1.68454     2.54658 -0.791812   0.173306    0.0113883
C  0.390091   1.43208     1.19771  0.701499  -1.55704    -0.520776 
C  0.688198   0.139249    0.68052  1.339      0.71235     1.45916  
C  0.848774  -0.326084   -0.68279 -0.925701   1.08898    -1.58362  
C  1.87993   -0.387484   -1.52615  0.980335   0.392399    0.879239 
C  1.94351   -0.63684    -2.95708 -0.768307  -0.0329025  -0.705618 
C  1.14264   -1.64832    -3.48944  0.501596   0.394958   -0.367699 
C  1.05195   -1.84405    -4.85237 -0.308909   0.0911105  -0.251703 
C  1.73581   -0.996491   -5.71522 -0.25503   -0.197552    0.513535 
N  1.58807   -1.1891     -7.12876  0.425391  -0.530488   -0.773374 
O  0.640257  -0.72557    -7.71142 -0.362988   0.328281    0.29211  
O  2.44139   -1.86352    -7.67067  0.150546   0.0672166   0.198832 
C  2.54919    0.00415666 -5.20448 -0.0960892 -0.0993954  -0.809688 
C  2.66328    0.185628   -3.86254 -0.941444  -0.740398    1.50155  
C  1.06722   -0.813906    1.61081 -0.0475201 -0.49706     0.130815 
C  1.06891   -0.578556    2.95977  0.592024  -0.184243    0.971658 
H  2.25347    1.7696      6.08722  0.0915632 -0.0533662   0.347341 
H  0.812602   2.80065     5.87046  0.0686766 -0.224391   -0.0711426
H  2.03247    2.64258     4.59007 -0.285714  -0.257967    0.138933 
H  0.4196     0.306436    6.7162  -0.336344   0.0320135   0.158675 
H -1.04499    0.38326     5.66617  0.283016  -0.0703242  -0.0567714
H  0.232653  -0.884623    5.48144 -0.395266  -0.693881   -0.158502 
H  0.226266   2.67324     2.8762   0.257849   0.0187886   0.128718 
H  0.137926   2.22586     0.53636 -0.156392   0.37448    -0.403431 
H -0.139137  -0.415047   -1.07104 -0.774007  -0.414208   -0.9314   
H  2.86708   -0.206558   -1.13187  0.28901    0.272938    0.357791 
H  0.604133  -2.27308    -2.82363 -0.388016  -0.409365    0.373322 
H  0.372891  -2.59149    -5.24396  0.17926   -0.00653835 -0.0267048
H  3.04761    0.673562   -5.87714  0.191598   0.137152   -0.218906 
H  3.18147    1.025      -3.48034  0.587906   0.4873      0.294982 
H  1.35173   -1.79845     1.24355 -0.0240306  0.164122    0.149329 
H  1.47169   -1.37411     3.59626 -0.476152   0.300197   -0.0238549
36
Energy=-234.169909773 Properties=species:S:1:pos:R:3:forces:R:3
C  6.096      1.10946   -2.71975   0.00320241  0.0374872   0.18864    
N  5.31964   -0.0970526 -2.65816  -0.477765   -0.21993     0.1311     
C  5.73399   -1.22826   -3.44903   0.232906    0.0448277   0.0439931  
C  4.15426   -0.165627  -1.93286   0.406449   -0.368898   -0.167955   
C  3.50744    0.99182   -1.49191   0.0451056   0.431046    0.118463   
C  2.36865    0.928313  -0.730714  0.0294842  -0.122915   -0.0419599  
C  1.79255   -0.29875   -0.387104 -0.0922663  -0.0282099   0.0308531  
C  0.588168  -0.423134   0.379596 -0.194381    0.00747012  0.154525   
C -0.0906325  0.574715   0.987997  0.162166    0.0262412  -0.11743    
C -1.31       0.425955   1.73309  -0.182978    0.0682888  -0.0149933  
C -1.97136   -0.799037   1.88984  -0.218893   -0.0364912   0.15507    
C -3.15934   -0.88634    2.57966  -0.123213   -0.100354   -0.000903227
C -3.73641    0.257124   3.13877   0.580862    0.0304763  -0.0561531  
N -4.93966    0.159494   3.88301  -0.0951728   0.219856    0.0223744  
O -5.50205   -0.915776   3.91027  -0.166914   -0.276779    0.0439937  
O -5.34752    1.15764    4.45212   0.0394131  -0.0161766  -0.0337053  
C -3.08082    1.48781    3.01955  -0.348991   -0.0900167  -0.0447824  
C -1.90879    1.55951    2.30879   0.204493    0.351905    0.0652545  
C  2.42572   -1.46529   -0.836311  0.291846    0.38391    -0.223256   
C  3.57994   -1.40736   -1.58324  -0.130066    0.150855    0.0532079  
H  7.13902    0.864215  -2.90622   0.0529359  -0.072214   -0.0684022  
H  6.05136    1.61926   -1.75202  -0.0113576   0.0264067  -0.178759   
H  5.74685    1.77908   -3.51084   0.00197962  0.117658   -0.00887488 
H  6.23936   -1.97184   -2.83068   0.138611   -0.135913    0.0596649  
H  4.87646   -1.7054    -3.91465  -0.127158   -0.00812771 -0.114281   
H  6.42564   -0.911412  -4.2318   -0.103356    0.0520333   0.0753714  
H  3.89526    1.97394   -1.74104  -0.0255422  -0.217646   -0.0228759  
H  1.90972    1.84794   -0.417177 -0.0931209   0.102437    0.041827   
H  0.225003  -1.4435     0.455873 -0.00629332  0.128838    0.0517406  
H  0.286347   1.5921     0.916227 -0.072743   -0.180766    0.0447448  
H -1.55311   -1.6959     1.47198   0.0473756  -0.105889   -0.0541577  
H -3.66361   -1.84044    2.69403   0.0556772   0.17554    -0.0015365  
H -3.55645    2.35667    3.46182   0.195768   -0.0792214  -0.0719747  
H -1.4112     2.51977    2.20104  -0.0973952  -0.15434     0.0194041  
H  2.01112   -2.42323   -0.584308 -0.0803946  -0.185221    0.0621226  
H  4.03184   -2.34388   -1.86018   0.159727    0.043831   -0.14035    
36
Energy=-233.260998516 Properties=species:S:1:pos:R:3:forces:R:3
C  6.2195    -2.71531   -0.934384  -0.133162    0.100582   -0.0361399 
N  5.52613   -2.24958    0.233757  -0.214968    0.469728    0.277103  
C  6.16956   -2.38376    1.51625    0.198203    0.15789    -0.108888  
C  4.24278   -1.76282    0.163444   0.141464    0.159377    0.357347  
C  3.44457   -1.98722   -0.96128    0.210757   -0.163724   -0.106024  
C  2.17941   -1.4668    -1.05521   -0.852036    0.438351    0.42476   
C  1.62589   -0.711945  -0.0162488  1.45035     0.738174    0.693452  
C  0.353269  -0.0309129  0.0811234 -2.07346     0.378443   -1.29988   
C  0.0128014  1.26659   -0.0838088  1.66611     0.147791    0.0695839 
C -1.26445    1.94061   -0.186415  -1.32307    -1.29741     0.459209  
C -1.65819    3.12567    0.448547   0.403281   -0.194721   -0.212611  
C -2.96385    3.55944    0.405427  -0.382247    0.0413147  -0.0336838 
C -3.93213    2.81664   -0.275618   0.838923   -0.131358   -0.208816  
N -5.26848    3.28516   -0.352376  -0.563793    0.0352683  -0.150928  
O -5.71734    3.87536    0.60857    0.0617971   0.159307    0.113723  
O -5.89647    3.06861   -1.37476    0.227997   -0.107729    0.173648  
C -3.55802    1.64379   -0.941238  -0.480202    0.316983    0.0728896 
C -2.2562     1.21496   -0.868173  -0.0811485  -0.210949   -0.233005  
C  2.41307   -0.492977   1.12213    0.53251    -0.336809   -0.4739    
C  3.6907    -0.995891   1.21274   -0.121552   -0.196458   -0.315757  
H  7.27812   -2.48057   -0.850616   0.146919   -0.0245391   0.107827  
H  5.83951   -2.18719   -1.81477    0.0896732  -0.168934    0.112165  
H  6.10989   -3.79492   -1.07057    0.00343181 -0.0784315  -0.101799  
H  5.72816   -1.70227    2.24522    0.269487   -0.214986   -0.149916  
H  6.06307   -3.39606    1.89538    0.0375606  -0.333086    0.121054  
H  7.23289   -2.15094    1.43477    0.0199032  -0.00917293 -0.044853  
H  3.8107    -2.5801    -1.79283   -0.0735561   0.0876659   0.207569  
H  1.60651   -1.66891   -1.94154   -0.202092    0.0622112  -0.16888   
H -0.424318  -0.777223   0.212434  -0.559302    0.205531    0.0371515 
H  0.798188   2.00906   -0.203098   0.478407   -0.240888    0.101748  
H -0.937302   3.71889    0.979866   0.209888    0.0450981   0.119582  
H -3.25794    4.47854    0.901852   0.0337985  -0.162363   -0.0692655 
H -4.33372    1.08863   -1.45779    0.206641    0.0263222  -0.0018061 
H -1.97184    0.293619  -1.36975   -0.0655476   0.184753    0.134927  
H  2.01863    0.0875293  1.93483   -0.0797837   0.128557    0.123947  
H  4.25026   -0.755107   2.09981   -0.0211789  -0.0117869   0.00847049
36
Energy=-233.27171313 Properties=species:S:1:pos:R:3:forces:R:3
C  6.46642  -0.4665    2.47451   -0.0856575 -0.0609621 -0.066287  
N  5.87765   0.325778  1.4315    -0.0407693  0.037659  -0.544499  
C  6.6303    1.42822   0.888431   0.198334  -0.0680929  0.187737  
C  4.59058   0.105671  1.00269    0.15339    0.19545   -0.332482  
C  3.69856  -0.662313  1.75568    0.357906  -0.224133   0.170066  
C  2.42738  -0.921637  1.31167   -0.60167    0.214573  -0.581017  
C  1.96266  -0.404807  0.0981807  0.837794   1.4244     0.735771  
C  0.608242 -0.427688 -0.407955  -2.08243   -0.792664   0.0324483 
C -0.475428  0.347852 -0.182508   2.31818    0.553651  -0.17395   
C -1.78144   0.255234 -0.794193  -1.13961   -1.10117   -0.14101   
C -2.37858   1.08742  -1.74995    0.47053   -0.0630692  0.392259  
C -3.6586    0.854968 -2.19969   -0.375534  -0.178708  -0.0971063 
C -4.39592  -0.223647 -1.70363    0.888362   0.0292523  0.13544   
N -5.69963  -0.485874 -2.19641   -0.600916  -0.131548   0.0519327 
O -5.96466  -0.111967 -3.32033    0.0171317  0.118216  -0.0938565 
O -6.48512  -1.06766  -1.46768    0.283487   0.0289116 -0.0784334 
C -3.81124  -1.08552  -0.7688    -0.691871   0.241542  -0.0678045 
C -2.5423   -0.824828 -0.315139   0.106501  -0.26327    0.0126333 
C  2.84491   0.378421 -0.657918   0.205353  -0.307877   0.50617   
C  4.12813   0.624677 -0.226433  -0.107081  -0.333774   0.249187  
H  7.55047  -0.408366  2.40934    0.0639626  0.101715  -0.00291857
H  6.18951  -1.51623   2.33393   -0.0420744  0.0887879  0.126927  
H  6.15665  -0.128517  3.46745    0.0159108 -0.0627548  0.120106  
H  7.69696   1.19927   0.86633   -0.0181555 -0.0894876  0.0332417 
H  6.31275   1.64754  -0.126895   0.185854   0.0420573  0.110333  
H  6.48766   2.32106   1.49998    0.0229557  0.212927   0.0528772 
H  3.99387  -1.07608   2.71413    0.0159469  0.107012  -0.195888  
H  1.78047  -1.51768   1.92882   -0.240102  -0.0785415  0.0595513 
H  0.511909 -1.3197   -1.01943   -0.574008   0.033789  -0.424046  
H -0.372672  1.23309   0.440493   0.226656  -0.010179   0.0462203 
H -1.83759   1.92446  -2.15068    0.185718   0.151865  -0.0148573 
H -4.11172   1.5068   -2.93961    0.0661908 -0.118105   0.121653  
H -4.41097  -1.91128  -0.40113    0.188834   0.0600156 -0.0188807 
H -2.09728  -1.48444   0.425251  -0.0752736  0.125692  -0.164544  
H  2.51982   0.785048 -1.59708   -0.113343   0.0984057 -0.161151  
H  4.76162   1.2018   -0.877283  -0.0204939  0.0184115  0.0141782 
36
Energy=-233.244532521 Properties=species:S:1:pos:R:3:forces:R:3
C  6.41665   -1.25353   -2.20906   -0.0412358   0.118382   -0.0725696
N  5.92505   -0.868596  -0.915853   0.00900805 -0.0276401   0.251037 
C  6.8695    -0.64635    0.149706   0.0275439  -0.0932007  -0.0273649
C  4.57754   -0.787182  -0.658074   0.16165     0.255855    0.258874 
C  3.64056   -1.37086   -1.51475    0.235563   -0.0793883  -0.215572 
C  2.29348   -1.25516   -1.28606   -0.806455    0.166629    0.622881 
C  1.80276   -0.570315  -0.169893   1.20023     1.30914     0.412302 
C  0.449377  -0.279945   0.256231  -2.15198    -0.308164   -0.558713 
C -0.27288    0.86206    0.284462   2.14683    -0.399136   -0.0957596
C -1.6635     1.06691    0.60283   -1.46147    -0.807435    0.248927 
C -2.20325    0.874422   1.88119    0.189674   -0.0116623  -0.314082 
C -3.56073    0.937517   2.10038   -0.576471    0.25222    -0.0020469
C -4.43553    1.19308    1.04088    1.111       0.129009   -0.0912146
N -5.83058    1.29712    1.27377   -0.951778   -0.216829    0.0104857
O -6.20525    2.08672    2.11603    0.154426   -0.0411741   0.101938 
O -6.57849    0.588444   0.621909   0.350458    0.23053    -0.0129311
C -3.91857    1.41634   -0.240334  -0.638193   -0.288338    0.366932 
C -2.56414    1.32699   -0.444134   0.558821    0.23355    -0.179959 
C  2.73464    0.0067064  0.703124   0.536212   -0.21408    -0.613139 
C  4.08689   -0.0891834  0.467111   0.136017   -0.23659    -0.174946 
H  7.49488   -1.11557   -2.24328    0.0103985  -0.0446845   0.0331502
H  5.98246   -0.601623  -2.97384   -0.0666224  -0.156147   -0.0782456
H  6.18992   -2.29885   -2.43711    0.0276576  -0.0336028  -0.0987374
H  7.86948   -0.971516  -0.14183   -0.152209   -0.0170431  -0.0523587
H  6.92058    0.407906   0.406138   0.0924548   0.290391    0.122991 
H  6.57562   -1.20846    1.03806   -0.00355305 -0.0101497   0.0780918
H  3.9592    -1.93056   -2.38781   -0.00733572  0.15564     0.177144 
H  1.61453   -1.72285   -1.97521   -0.249673   -0.0229921  -0.113918 
H -0.0324314 -1.22541    0.486042  -0.667177    0.0613541   0.099411 
H  0.220071   1.80591    0.0643113  0.238234   -0.105648   -0.305308 
H -1.55696    0.67649    2.71606    0.199561   -0.0892897   0.0726811
H -3.96801    0.785738   3.09474    0.0647055   0.0274305  -0.153701 
H -4.62409    1.6089    -1.04152    0.240989    0.00529507  0.0182299
H -2.16638    1.4817    -1.44371   -0.0617893  -0.0489335   0.176461 
H  2.38927    0.544115   1.56624   -0.0751184   0.109493    0.132695 
H  4.7417     0.411435   1.15891    0.219633   -0.092787   -0.0236662
36
Energy=-233.743110074 Properties=species:S:1:pos:R:3:forces:R:3
C  4.55165     2.97446  -3.58948  -0.0209083   0.17761     0.434645 
N  3.12649     2.79803  -3.56453  -0.701951   -0.351684   -0.067948 
C  2.33269     3.53349  -4.51625   0.230271    0.0281462  -0.146858 
C  2.50405     2.00729  -2.62849  -0.100181    0.0933213  -0.487164 
C  3.16491     1.60859  -1.46368   0.377107   -0.0514386   0.12966  
C  2.56405     0.783859 -0.547657 -0.219633    0.0518394  -0.0608582
C  1.25398     0.32957  -0.729201  0.16243     0.110864   -0.0394727
C  0.560742   -0.48404   0.225901 -0.105789   -0.837554    0.692791 
C  0.997602   -0.856161  1.44955   0.48224     1.45611     0.037337 
C  0.285338   -1.55768   2.49482  -0.65718    -1.28648    -0.349272 
C -0.00503677 -1.16205   3.80697   0.35258     0.127589   -0.415121 
C -0.662546   -2.00166   4.67731  -0.0366233  -0.337153    0.202437 
C -1.05316    -3.27896   4.26614   0.136964    0.560819   -0.571139 
N -1.76523    -4.12775   5.15143  -0.24639    -0.388449    0.110687 
O -1.5328     -4.02988   6.33871   0.00990388  0.140814    0.190537 
O -2.56877    -4.91163   4.67563   0.207164    0.110004   -0.0606589
C -0.799088   -3.6869    2.95175  -0.170931   -0.26555     0.482575 
C -0.122307   -2.84486   2.10504  -0.311908   -0.196693   -0.20426  
C  0.577448    0.735161 -1.88735   0.493204    0.139156    0.0417593
C  1.18313     1.54615  -2.81951   0.133463   -0.1322      0.28428  
H  5.03428     2.09052  -3.17898   0.0598755  -0.113283   -0.1441   
H  4.80974     3.81594  -2.93857   0.302156    0.199298   -0.126411 
H  4.93956     3.14925  -4.597    -0.300843    0.0100081   0.107653 
H  2.45812     3.13097  -5.52269   0.0354964  -0.0382968  -0.179371 
H  1.27835     3.47761  -4.26115   0.115723    0.180439    0.037095 
H  2.63385     4.58259  -4.53059   0.0561477   0.0626284   0.0384798
H  4.17628     1.9424   -1.25698  -0.196764   -0.00227037 -0.0805481
H  3.11557     0.506753  0.331935  0.0513864  -0.0727018   0.127176 
H -0.402912   -0.835827 -0.12974  -0.0966109   0.0585633   0.278051 
H  1.96893    -0.508731  1.79326  -0.0379053   0.231552   -0.116167 
H  0.281924   -0.186386  4.15286   0.0846306   0.228734   -0.0237952
H -0.881401   -1.68513   5.69199   0.02261    -0.0615849  -0.169759 
H -1.11201    -4.68517   2.66491   0.0539495   0.175492   -0.0755728
H  0.090984   -3.17116   1.09047  -0.0192566   0.0558051   0.224445 
H -0.427788    0.398611 -2.05848  -0.202355   -0.078161   -0.0268207
H  0.616762    1.7853   -3.7027    0.0579261   0.0147038  -0.0743092
36
Energy=-233.541078078 Properties=species:S:1:pos:R:3:forces:R:3
C  6.07197  -2.19685   1.92642    0.20673    -0.27875     0.142735  
N  4.71842  -2.62381   2.14555   -0.56879     0.210151   -0.208719  
C  4.47478  -3.83294   2.89082    0.326994    0.0092292   0.116453  
C  3.66057  -1.94041   1.59528   -0.0495234  -0.273889    0.436181  
C  3.85207  -1.02528   0.556838   0.11149     0.254079   -0.151811  
C  2.80657  -0.308451  0.0339833 -0.176887   -0.120821    0.0928209 
C  1.50023  -0.484193  0.501152   0.168344   -0.0444644   0.180316  
C  0.367049  0.215325 -0.0283912 -0.388388    0.482655   -0.645985  
C  0.385909  1.21832  -0.934082   0.627035   -1.32251     0.261858  
C -0.772463  1.8257   -1.53593   -0.867004    0.963183   -0.140476  
C -1.77719   1.17048  -2.25966    0.361353   -0.00915794  0.394685  
C -2.84548   1.86153  -2.785     -0.296591    0.48232    -0.296016  
C -2.94724   3.24414  -2.60846    0.75779    -0.685867    0.658515  
N -4.06829   3.94828  -3.11703   -0.844355    0.573073   -0.196856  
O -4.18197   4.03752  -4.32216    0.0497594  -0.177026   -0.00788831
O -4.85539   4.42933  -2.31979    0.418002   -0.13596    -0.0985688 
C -1.97063   3.91713  -1.86555   -0.578203    0.116782   -0.467345  
C -0.900896  3.21512  -1.36873    0.301253    0.0212312   0.0880027 
C  1.29537  -1.40998   1.53287    0.516784    0.0700983  -0.157675  
C  2.34418  -2.11693   2.07481    0.00558322  0.213119   -0.298932  
H  6.71984  -3.06983   1.89527    0.111343   -0.102703   -0.119953  
H  6.40333  -1.57764   2.76616    0.0732233   0.184088   -0.0533937 
H  6.18298  -1.64472   0.9889     0.100504   -0.219491    0.376759  
H  5.30098  -4.04506   3.57131    0.0116678   0.125539   -0.0522192 
H  3.56744  -3.74468   3.48139    0.128581   -0.0811214   0.0887    
H  4.36873  -4.68072   2.21146   -0.0482837  -0.1717     -0.0637436 
H  4.83926  -0.857719  0.139227  -0.306294    0.0221511   0.0347613 
H  3.00719   0.382698 -0.763949  -0.0078624   0.100092   -0.12145   
H -0.58176  -0.127463  0.373008  -0.0541248   0.146393   -0.154839  
H  1.34121   1.56328  -1.32232   -0.149431    0.115713    0.188079  
H -1.72758   0.10834  -2.41227    0.102785   -0.206768    0.0428447 
H -3.61759   1.34385  -3.34494    0.143121    0.0652096   0.0743075 
H -2.07686   4.99045  -1.74958    0.128006   -0.165512    0.135172  
H -0.133576  3.74296  -0.808454  -0.140394   -0.096258   -0.112199  
H  0.304571 -1.56355   1.9173    -0.201555   -0.0126399   0.077012  
H  2.11764  -2.78165   2.89017    0.0273378  -0.0504706  -0.0411327 
36
Energy=-233.30930292 Properties=species:S:1:pos:R:3:forces:R:3
C  0.58692   -0.306375    5.85448  -0.0857734  -0.0347258   0.150988  
N -0.155347  -0.60487     4.66191  -0.123761   -0.0483613  -0.504158  
C -1.4269    -1.27249     4.7812   -0.052892    0.0650844   0.00577584
C  0.359842  -0.336252    3.41639  -0.516215   -0.0468755   0.125285  
C  1.7204    -0.0726871   3.23776   0.156569    0.244862    0.162078  
C  2.23213    0.239088    2.00437   0.0226203   0.219775   -0.817691  
C  1.4166     0.279491    0.86907  -1.57977    -1.44435    -0.822744  
C  1.72933    0.421672   -0.544132  1.95442     0.984865   -0.156139  
C  1.33686   -0.161366   -1.69854  -1.73817    -0.505963    0.578866  
C  1.65178    0.152736   -3.07729   1.57798     0.619099    0.439555  
C  0.93727   -0.114079   -4.25239  -0.0669716  -0.149061    0.494019  
C  1.46274    0.179756   -5.49025   0.14989     0.00758009 -0.177791  
C  2.73322    0.751556   -5.59996  -0.420847    0.0135536   0.524338  
N  3.25855    1.0886     -6.87341  -0.0808462  -0.12908    -0.310711  
O  4.22148    1.82657    -6.9108    0.226952    0.122584   -0.0105378 
O  2.71464    0.625715   -7.86155  -0.0175207   0.0252876   0.109169  
C  3.45512    1.05307    -4.43954   0.153267   -0.0552326  -0.372152  
C  2.92469    0.732128   -3.21495   0.403862    0.443958   -0.245876  
C  0.0530033  0.00285471  1.03516  -0.116818   -0.299237    1.0691    
C -0.469004  -0.290574    2.27407   0.249521    0.145132   -0.0678425 
H  0.0972548 -0.769281    6.70814   0.0433473  -0.101422    0.00289181
H  0.585203   0.774607    6.02727   0.214703    0.0508962   0.00249938
H  1.6155    -0.673872    5.79904  -0.140508    0.0284602   0.130447  
H -1.30244   -2.35538     4.73094   0.00677303 -0.202278   -0.0218944 
H -1.90199   -1.03261     5.72807  -0.012189    0.119685    0.0724035 
H -2.09135   -0.969453    3.96991  -0.0166328  -0.0625747   0.327613  
H  2.40746   -0.106292    4.07672  -0.16202     0.0454102  -0.217637  
H  3.28567    0.433193    1.92067   0.241887    0.00938218 -0.134094  
H  2.49423    1.19197    -0.564974  0.282025    0.203906   -0.735528  
H  0.57855   -0.940035   -1.66738  -0.13974    -0.057135    0.410395  
H -0.04186   -0.552922   -4.2012   -0.215471   -0.103425    0.103204  
H  0.900774  -0.0322216  -6.3941    0.107486    0.0480267   0.150503  
H  4.43931    1.49336    -4.55889  -0.147115   -0.0351168   0.124088  
H  3.49528    0.949555   -2.31582  -0.0686604  -0.101921   -0.321886  
H -0.600501   0.0314237   0.183596 -0.0866465   0.0126699  -0.10628   
H -1.53103   -0.454005    2.33206  -0.00272823 -0.0334564   0.0397455 
36
Energy=-233.001835299 Properties=species:S:1:pos:R:3:forces:R:3
C  6.02484   -3.32323    0.54344   -0.0344023 -0.0171263  -0.0479563 
N  5.63298   -2.04445    0.0205718 -0.293264   0.401643   -0.404801  
C  6.63827   -1.19434   -0.565505   0.208094  -0.213581    0.03224   
C  4.34284   -1.58639    0.141411   0.282161   0.164878   -0.325973  
C  3.44674   -2.17598    1.03689    0.0584515 -0.294317    0.0277331 
C  2.14611   -1.75172    1.13      -0.860633   0.577949   -0.14441   
C  1.67043   -0.692448   0.350708   0.684944   1.92823    -1.39851   
C  0.404598   0.0258293  0.306804  -1.55557   -1.01583     1.23623   
C -0.0767009  1.14063   -0.286657   2.11076   -0.628265    0.165042  
C -1.39366    1.72743   -0.247254  -1.71954   -0.528063    0.432432  
C -1.89119    2.46809    0.832769   0.297245  -0.254744   -0.296517  
C -3.20844    2.86474    0.880542  -0.610385   0.243029   -0.241645  
C -4.08445    2.52936   -0.155436   1.31434   -0.195356   -0.0889983 
N -5.43168    2.9713    -0.125065  -1.2264     0.073154    0.175279  
O -5.64559    4.14634   -0.341265   0.187507  -0.0589626   0.055183  
O -6.30169    2.15299    0.119828   0.430091   0.138336   -0.164603  
C -3.60465    1.81389   -1.25838   -0.722818   0.228019    0.432856  
C -2.29379    1.40738   -1.27791    0.560791  -0.0202996  -0.191738  
C  2.56507   -0.0850645 -0.540468   1.21926   -0.726818    0.105942  
C  3.86563   -0.520414  -0.652275  -0.27741   -0.0899093   0.13265   
H  7.0096    -3.58515    0.163384   0.0678198  0.0788533   0.0222529 
H  5.32758   -4.09039    0.191774  -0.0261616  0.00497756  0.170439  
H  6.05987   -3.32353    1.63655    0.0291965 -0.0905983   0.0431304 
H  7.3383    -1.7757    -1.16771   -0.0257523 -0.0835202  -0.00518129
H  6.18243   -0.446869  -1.2084     0.230173  -0.0915509   0.0739374 
H  7.20504   -0.68474    0.215905   0.133212   0.123079    0.0887992 
H  3.76064   -2.99013    1.68161   -0.0107188  0.158539   -0.171359  
H  1.49737   -2.23851    1.83484   -0.240789  -0.0487623   0.15719   
H -0.252967  -0.581495   0.92132   -0.918049   0.411167    0.101841  
H  0.591551   1.74937   -0.890982   0.137185  -0.0690444  -0.0696308 
H -1.24279    2.74169    1.64432    0.186585  -0.0543534   0.127541  
H -3.58339    3.43735    1.72269    0.0823719 -0.0937261  -0.118744  
H -4.31058    1.56658   -2.04402    0.251932  -0.028279    0.00986725
H -1.92803    0.835198  -2.12652   -0.0715581  0.0701306   0.173098  
H  2.22865    0.727264  -1.15691    0.0952543 -0.00198316 -0.0870795 
H  4.48442   -0.0322998 -1.38496    0.026072   0.00310478 -0.00653689
36
Energy=-233.093820567 Properties=species:S:1:pos:R:3:forces:R:3
C  1.54695  -4.16178  -4.13176   0.198554  -0.172376   -0.231939 
N  2.35786  -3.12283  -3.5613   -0.0916898  0.225627    0.553075 
C  3.70467  -2.94058  -4.04053  -0.148141   0.0405373  -0.354142 
C  1.89727  -2.3546   -2.51891   0.315496   0.135441   -0.351157 
C  0.789073 -2.74853  -1.76445  -0.23461    0.0429022   0.0168979
C  0.298616 -1.96471  -0.75184  -0.0560129  0.656423    0.680917 
C  0.904895 -0.750373 -0.41502   2.0654     1.48285    -0.162257 
C  0.676426  0.221765  0.644671 -2.12064   -0.443052    0.920613 
C  1.28103   1.34002   1.10356   1.20648   -0.736354   -1.1485   
C  0.925964  2.28409   2.14038  -1.63825   -0.364843    0.783045 
C  1.65898   2.56093   3.30168   0.0550241 -0.0653534  -0.499721 
C  1.1358    3.3414    4.30761  -0.289474   0.226392    0.282708 
C -0.150815  3.87437   4.19061   0.455957  -0.302357   -0.810979 
N -0.672974  4.71027   5.21035  -0.36703    0.476315    0.384504 
O -0.596849  4.31951   6.35697   0.193435  -0.0638462   0.0833511
O -1.17294   5.77309   4.88328   0.0452348 -0.335388   -0.122716 
C -0.892157  3.63499   3.02799  -0.020419   0.363929    0.561934 
C -0.363052  2.83578   2.04549  -0.161894  -0.0268853  -0.245712 
C  2.02554  -0.35295  -1.15644   0.201354  -0.987295   -1.0154   
C  2.50929  -1.12614  -2.1868   -0.0929959 -0.015679    0.086401 
H  2.18662  -4.99027  -4.42709   0.0204612 -0.204134    0.0384852
H  1.05784  -3.79131  -5.03836  -0.207577  -0.0233063  -0.0032564
H  0.796585 -4.53239  -3.42769   0.257825   0.0449602  -0.386486 
H  3.8795   -1.90142  -4.32383   0.0161734 -0.026526   -0.143677 
H  4.42461  -3.20466  -3.27126   0.197681  -0.0773014   0.194466 
H  3.8843   -3.56589  -4.91702  -0.0991072  0.0535365   0.10551  
H  0.28615  -3.68859  -1.96539   0.0483695  0.299142    0.179678 
H -0.556043 -2.31341  -0.20175  -0.205753  -0.00761534  0.209254 
H -0.247466 -0.115891  1.10432  -0.26749    0.547205    0.804975 
H  2.21204   1.66472   0.645164  0.217454  -0.272433   -0.081158 
H  2.65079   2.16606   3.42123   0.182605  -0.151473   -0.0447278
H  1.71221   3.54854   5.20345  -0.0997205 -0.0587915  -0.135073 
H -1.88846   4.06009   2.96957   0.154132  -0.072387   -0.148941 
H -0.948213  2.63537   1.15178   0.105556  -0.0192384   0.197951 
H  2.5101    0.577174 -0.925941  0.0705595 -0.00265812 -0.11029  
H  3.34922  -0.739273 -2.7371    0.0930573 -0.165971   -0.0876396
36
Energy=-233.638777734 Properties=species:S:1:pos:R:3:forces:R:3
C  6.00104   -0.337356  -3.04455     0.113282   -0.315841  -0.21689  
N  5.58654   -1.07944   -1.8868     -0.217116   -0.0914373  0.39291  
C  6.46256   -2.09584   -1.36113    -0.0216804   0.115147   0.161281 
C  4.35343   -0.878711  -1.31407     0.340841   -0.106754   0.270438 
C  3.3333    -0.219949  -2.00535     0.0989992   0.190163  -0.31531  
C  2.1157     0.0218469 -1.42288    -0.15305    -0.0195353  0.409311 
C  1.83598   -0.405529  -0.121057    0.710394    0.174746   0.0478676
C  0.598431  -0.174892   0.566331   -1.37501     0.569995   0.0343844
C -0.240409   0.871541   0.399135    1.05185    -1.0132    -1.36156  
C -1.57857    1.00909    0.922649   -0.853414    0.327454   1.42002  
C -2.79448    0.649572   0.326925    0.624469    0.0403752 -0.0467987
C -3.99423    0.862558   0.967243   -0.364642    0.296247   0.249131 
C -4.02308    1.45114    2.23447     0.767653   -0.339943  -0.40487  
N -5.25632    1.6359     2.90992    -0.663109    0.144787   0.0472212
O -5.27161    1.47525    4.11291     0.12348     0.0742185  0.104633 
O -6.23498    1.94025    2.24952     0.272364   -0.156796  -0.00563  
C -2.82003    1.79365    2.86213    -0.671303    0.127554   0.0875697
C -1.63491    1.5947     2.1989      0.169637   -0.0387279  0.143452 
C  2.84765   -1.07961    0.575818    0.070425    0.0335725 -0.588435 
C  4.07804   -1.30677    0.00308965 -0.107862    0.0675988 -0.202471 
H  5.46049   -0.710534  -3.91135    -0.0923578   0.072886  -0.449914 
H  7.06587   -0.515247  -3.22586    -0.175514    0.191044   0.135037 
H  5.81274    0.735802  -2.94974     0.0601777  -0.124205   0.145193 
H  5.89207   -2.96411   -1.02748    -0.0495767   0.0155433 -0.0564824
H  7.1667    -2.42752   -2.11876     0.00982903  0.0413434 -0.103898 
H  7.02317   -1.71      -0.507698    0.205138   -0.0306185  0.136863 
H  3.48286    0.120004  -3.02472     0.0582117  -0.098766   0.188519 
H  1.36483    0.532212  -1.99764    -0.220219    0.0776446 -0.0257961
H  0.333212  -0.970361   1.25608    -0.160521    0.155992   0.0753788
H  0.0382667  1.66952   -0.284895    0.107637   -0.0913744 -0.0321798
H -2.80545    0.194969  -0.646273    0.108413   -0.105211  -0.18695  
H -4.9303     0.58107    0.495855    0.145346    0.0523121  0.086452 
H -2.8768     2.25155    3.84388     0.137614   -0.105976  -0.115483 
H -0.702917   1.87919    2.68032    -0.180482   -0.049656  -0.105644 
H  2.66578   -1.41546    1.5794     -0.0461923  -0.0400026  0.20447  
H  4.81882   -1.79591    0.611343    0.176287   -0.0405774 -0.12182  
36
Energy=-233.117382459 Properties=species:S:1:pos:R:3:forces:R:3
C  1.16069   3.70487     4.45844    0.524061   0.016407    0.295526 
N  2.07943   2.61524     4.11389    0.12911    1.21756     0.843144 
C  3.35111   2.50705     4.83559   -1.34923   -0.738255   -0.385612 
C  1.76811   1.82032     3.04588    0.144263  -1.46114    -0.153162 
C  1.43679   2.29351     1.78282    0.0308935 -0.523159   -1.03269  
C  1.16671   1.40312     0.74237    0.412583  -0.630576    0.628697 
C  1.199    -0.00634547  0.870582  -0.372645   0.488588    0.793454 
C  0.93426  -0.954912   -0.193382   0.214069   0.294171   -0.718806 
C  0.723609 -0.623485   -1.49784   -0.590711   1.09106     0.535701 
C  0.561077 -1.43569    -2.66655    0.325101   0.0279687  -0.697675 
C  1.35528  -2.57221    -2.92217   -0.305478  -0.0142869   0.0176509
C  1.26736  -3.27018    -4.09121   -0.337515  -0.238448   -0.745138 
C  0.360682 -2.83317    -5.06942    0.124672  -0.159169    0.47696  
N  0.1606   -3.55784    -6.24172    0.865041  -2.27793    -1.02547  
O  0.637298 -4.70273    -6.27257   -0.234067   0.665397    0.204647 
O -0.422535 -3.10158    -7.20189   -0.315091   0.657847    0.209457 
C -0.408009 -1.7252     -4.86758   -0.474142   1.5281      1.38264  
C -0.263284 -0.956135   -3.69987    0.282835  -1.75479    -0.849655 
C  1.43647  -0.458477    2.18979    0.465285  -0.0740003  -0.292581 
C  1.77071   0.400126    3.2092    -0.709528   1.02641    -0.906737 
H  0.617239  3.34876     5.35525    0.155903   0.589773   -0.104284 
H  0.448701  3.75961     3.64784   -0.224608   0.25469    -0.098397 
H  1.59549   4.75118     4.64013   -0.198904  -1.60071    -0.239721 
H  3.20635   2.50446     5.92208    0.0214165  0.520304   -0.238454 
H  3.7762    1.5451      4.59907    0.236214  -0.369479   -0.200084 
H  3.99727   3.26645     4.43733    0.511476   0.551251    0.382773 
H  1.4962    3.34172     1.52085   -0.19327    0.00635526  0.264893 
H  1.01237   1.78197    -0.231794  -0.218849   0.498352   -0.687114 
H  0.953359 -2.01096     0.0978636  0.159917   0.399641   -0.181421 
H  0.495301  0.424549   -1.81456    0.452346  -0.634635    0.858339 
H  2.06322  -2.88886    -2.19594    0.30297   -0.148042    0.566137 
H  1.80778  -4.17511    -4.34849    0.191393   0.231675    0.356839 
H -1.19075  -1.47339    -5.5505    -0.036317   0.202356   -0.499441 
H -0.857687 -0.0840305  -3.63727   -0.321759   0.622084    0.414621 
H  1.46294  -1.52025     2.41497   -0.180538   0.0727603  -0.162761 
H  1.80662   0.0122401   4.18526    0.513105  -0.338134    0.987726 
36
Energy=-231.838339374 Properties=species:S:1:pos:R:3:forces:R:3
C  0.191143   5.72711  -1.23346  -0.208203  -0.0671412 -0.187255  
N -0.591562   4.49804  -1.06863  -0.842491   1.46765   -0.506839  
C -2.01938    4.50828  -1.40442   1.12752   -0.593112   0.478204  
C  0.0190149  3.39936  -0.530519  0.0791672 -1.37512   -0.388243  
C  0.731387   3.39989   0.661766  0.234775  -0.895766   0.501127  
C  1.29253    2.21915   1.1509   -0.308699  -1.20187   -0.443729  
C  1.19708    0.963421  0.504304 -1.30291   -0.528516  -2.07916   
C  1.59293   -0.41938   0.830651  1.26657   -0.215928   1.32766   
C  1.51534   -1.61632   0.184781 -2.19949    0.973985  -1.41703   
C  1.94454   -3.00885   0.27609   2.6278     0.725403   2.23133   
C  1.70122   -3.70283   1.47899   0.0848608 -0.155143  -0.168504  
C  2.35412   -4.85868   1.79406   0.263112  -0.772565  -0.295046  
C  3.30246   -5.36362   0.890934 -1.36886    0.0817645  1.0388    
N  3.8996    -6.59245   1.16795   2.27315   -1.41532   -1.0649    
O  4.95361   -6.79439   0.545672 -0.496253   0.0855208  0.377538  
O  3.44289   -7.43797   1.90732  -0.653283   0.637526   0.321332  
C  3.58115   -4.70845  -0.271949 -0.564403   1.21725   -1.11155   
C  2.9713    -3.47595  -0.563479 -0.595475  -1.43265    0.909086  
C  0.557096   1.01288  -0.756285 -0.734926   0.550534   0.00323173
C -0.0591924  2.14986  -1.22062   1.00776    0.720639   0.851701  
H  0.826105   5.55455  -2.12423  -0.196199   0.560237   0.154168  
H  0.842967   5.76684  -0.372913  0.299967   0.423451   0.17239   
H -0.364842   6.72696  -1.32283   0.435639  -1.75361    0.109979  
H -2.29923    3.75726  -2.15214   0.16256    0.48068   -0.259009  
H -2.54777    4.2319   -0.506417 -0.502481  -0.0963506  0.496903  
H -2.25909    5.52941  -1.6339   -0.320773   0.100049  -0.535931  
H  0.774282   4.26316   1.31278   0.12964    0.0717295 -0.248823  
H  1.74594    2.22195   2.10523   0.471564   0.183509   0.854083  
H  2.15136   -0.349652  1.77071   0.305864  -0.684871  -0.117664  
H  0.801515  -1.79064  -0.658353  0.312251   1.39911   -0.0637584 
H  1.00523   -3.30824   2.1781   -0.488846   0.339034   0.294719  
H  2.19555   -5.47411   2.6734   -0.189556   0.417072   0.0604515 
H  4.19881   -5.16103  -1.0177    0.530301  -0.0798016 -0.0533346 
H  3.27493   -3.00396  -1.45949  -0.0402392  0.608138  -0.530563  
H  0.443578   0.114558 -1.35536   0.21086    0.188311   0.145552  
H -0.400684   2.15163  -2.21451  -0.810285   0.036176  -0.85691   
36
Energy=-232.060753328 Properties=species:S:1:pos:R:3:forces:R:3
C -0.931757   -4.80077   2.34336   -0.73903   -0.0913301 -0.926109 
N -1.4941     -3.44741   2.25585    0.478991  -0.240661   0.583921 
C -2.88638    -3.12229   2.58779    1.33183   -1.3997     0.100524 
C -0.669214   -2.48178   1.74931    0.47291    1.7656     0.314057 
C -0.00546631 -2.57272   0.532682   0.369776   0.780029  -0.589391 
C  0.790672   -1.51901   0.080862  -0.499199   0.557078   0.716876 
C  0.99249    -0.310965  0.790756   0.0693983 -1.12858    0.480132 
C  1.78496     0.811234  0.326872   0.427829   0.430004  -0.897241 
C  2.20893     1.00046  -0.95386   -1.22796   -1.45797   -1.96571  
C  2.67093     2.13088  -1.76592    2.14225    0.147873   2.30805  
C  2.70234     2.32761  -3.16166   -0.396229  -0.564996   0.772421 
C  3.46647     3.29878  -3.73999    0.719174   0.905578   0.161523 
C  4.24968     4.11993  -2.91401   -0.602408  -1.19793   -0.3304   
N  4.99354     5.16034  -3.46668    0.367106   3.23736   -0.923571 
O  4.45703     6.27737  -3.40875    0.222964  -1.08066    0.171769 
O  6.08266     5.02012  -3.9808    -0.21823   -0.822771   0.211891 
C  4.26276     3.94522  -1.56178   -0.658212  -0.579696   1.26486  
C  3.54111     2.895    -0.968309   0.188231   1.94994   -1.86364  
C  0.389976   -0.288426  2.07044   -0.165052   0.366036  -0.35868  
C -0.450853   -1.286     2.50169    0.820952  -0.842052  -1.15479  
H -1.18163    -5.23873   1.35737    0.582236  -0.570849   0.337637 
H -1.53602    -5.30347   3.08441    0.0585519 -0.407906   0.297147 
H  0.175585   -4.97186   2.59103   -1.60591    1.00479   -0.408637 
H -3.55239    -3.21127   1.72181    0.205223   0.505071  -0.0447908
H -3.19663    -3.89633   3.27087   -0.354343  -0.250573   0.47871  
H -2.9011     -2.18585   3.11286   -0.311363   0.491147  -0.211373 
H -0.171651   -3.38674  -0.160609   0.0989498 -0.163056   0.302668 
H  1.20758    -1.56843  -0.888721   0.38895   -0.26408   -0.75517  
H  2.02232     1.56138   1.08935   -0.506194  -0.0366194 -0.372668 
H  2.17198     0.184636 -1.71798   -0.761421  -0.0586034  1.03299  
H  2.1332      1.68927  -3.79211   -0.510656  -0.396768  -0.312004 
H  3.51432     3.54347  -4.79592   -0.27232   -0.507085   0.0780648
H  4.74938     4.65309  -0.925684   0.556741   0.127846   0.148291 
H  3.64009     2.79267   0.0793216 -0.150327  -0.304018   0.597552 
H  0.493754    0.578148  2.71622    0.21369   -0.0463554 -0.125074 
H -0.758662   -1.26785   3.50636   -0.736892   0.143915   0.880161 
36
Energy=-231.960814151 Properties=species:S:1:pos:R:3:forces:R:3
C  2.86141   0.755455   5.55634  -0.14324    -0.0488297   0.0119164 
N  2.70123  -0.406801   4.67623   0.675919   -0.528047    1.73645   
C  3.23097  -1.69981    5.12085  -1.04068     0.73263    -0.876302  
C  2.13897  -0.226105   3.44307  -1.13585    -0.642617   -0.759807  
C  2.56407   0.715371   2.51467  -0.139171   -0.00807679 -0.959431  
C  1.94929   0.803688   1.26467  -0.443496   -1.03519     0.140446  
C  0.877226 -0.0193372  0.843502  0.573057    0.250479    1.21185   
C  0.265625  0.0086979 -0.471823  0.0772542   0.550262   -1.76815   
C  0.867303  0.40526   -1.62792   1.76385     1.42284     1.18409   
C  0.654814  0.551947  -3.06862  -2.9625     -2.25039    -0.172077  
C -0.359751  1.4211    -3.51917   0.29801    -0.213047    0.00814049
C -0.873313  1.34375   -4.78084   0.159225   -0.225457   -1.16257   
C -0.376622  0.360456  -5.65055   0.418788    1.27337     1.00066   
N -0.802316  0.344615  -6.97745  -1.84269    -1.6376     -2.52537   
O -1.68045  -0.491742  -7.23888   0.672429    0.69224     0.538783  
O -0.326919  1.03969   -7.84981   0.342514    0.37186     0.773     
C  0.588382 -0.512601  -5.24343   1.05276    -0.133078    0.956095  
C  1.06275  -0.489857  -3.9204   -0.681549    1.35911    -0.943996  
C  0.397809 -0.896277   1.84463   0.214924   -0.161813   -0.550727  
C  1.03285  -1.04397    3.05419   0.595347    1.49444    -0.249285  
H  1.85877   1.22166    5.61785   0.461883   -0.0428287   0.404475  
H  3.50006   1.43047    5.00544   0.380912    0.636109    0.238521  
H  3.30043   0.604604   6.60578  -0.754501   -0.328929   -1.72217   
H  2.5229   -2.25628    5.74567   0.304038    0.24525     0.400436  
H  3.37625  -2.305      4.24072   0.15028    -0.276111   -0.407546  
H  4.19377  -1.49446    5.54944   0.249794   -0.254072    0.612293  
H  3.44898   1.32005    2.66361  -0.194178    0.0827203   0.260916  
H  2.35028   1.4591     0.539418  0.355315    0.705675   -0.456089  
H -0.774093 -0.336006  -0.496325  0.461438   -0.228694   -0.172924  
H  1.84444   0.94931   -1.63217   0.00665359 -0.766373    1.34705   
H -0.758429  2.1477    -2.85437  -0.113289    0.420047    0.490736  
H -1.62018   1.99794   -5.21829   0.0215187   0.0893424   0.533866  
H  1.06043  -1.16811   -5.94341  -0.101373   -0.475594   -0.235577  
H  1.77397  -1.22945   -3.66551   0.471669   -0.360821    0.538991  
H -0.436241 -1.56195    1.64464  -0.019093    0.213313   -0.120508  
H  0.551316 -1.61339    3.79468  -0.135959   -0.922106    0.693821  
36
Energy=-231.992196917 Properties=species:S:1:pos:R:3:forces:R:3
C -3.55931   2.44823   -2.03966  -1.20076   -0.18023    0.517582 
N -3.37356   1.06779   -1.57791  -0.0584845  0.943405  -0.0615781
C -4.45139   0.0804718 -1.69282   1.45385    0.596915  -0.324057 
C -2.19545   0.802303  -0.93678   1.23371   -1.43217    0.0119849
C -1.69701   1.53839    0.130343  0.584907  -0.481816   0.597507 
C -0.499092  1.17049    0.745095  0.630631  -1.32697   -0.180713 
C  0.290408  0.0624882  0.353838 -0.911156  -0.480478  -2.47308  
C  1.57722  -0.488571   0.797442  1.40442    1.01768    1.24636  
C  2.80261  -0.438917   0.204325 -1.91589    1.48049   -1.12762  
C  4.14607  -0.482367   0.747687  0.710125  -2.36624    0.0911789
C  5.15692   0.499241   0.7965   -0.870331  -0.21127   -0.194806 
C  6.43305   0.207394   1.18103   0.649918  -0.646485   0.340271 
C  6.74465  -1.1157     1.53072  -0.498538   0.481956   0.0900348
N  8.00226  -1.45214    2.02545   2.54962    1.13756    0.346594 
O  8.8246   -0.528472   2.12311  -0.681097  -0.488173  -0.0526576
O  8.30635  -2.58841    2.31969  -0.624984  -0.304415  -0.0706704
C  5.79937  -2.09674    1.47423  -1.80082   -0.466009  -0.290914 
C  4.50525  -1.81799    1.00146   2.02952    0.738502   1.13535  
C -0.186548 -0.60517   -0.79849  -0.507095  -0.0410778  0.242994 
C -1.39637  -0.299545  -1.37386   0.0815819  1.44832    0.618048 
H -4.66154   2.54966   -2.07459   0.455137   0.578856   0.0226306
H -3.19802   2.47934   -3.05726   0.24212    0.36616   -0.426352 
H -3.09314   3.3186    -1.45488  -0.596442  -1.66953   -0.491498 
H -4.80659  -0.0219999 -2.72469  -0.255823   0.395764   0.268929 
H -4.03831  -0.880777  -1.4333    0.212211  -0.319746   0.216747 
H -5.18575   0.340575  -0.953972 -0.872639   0.026094  -0.0265861
H -2.2614    2.3311     0.603595  0.0484601  0.0773215 -0.302895 
H -0.188078  1.6843     1.61436   0.252243   0.649236   0.683922 
H  1.49562  -0.820096   1.83853   0.566323   0.393255   0.0533536
H  2.92277  -0.305024  -0.899508 -0.730226   0.511644   0.7221   
H  4.93186   1.4958     0.504794 -0.312249   0.625034  -0.0709277
H  7.25477   0.907903   1.28686  -0.387561   0.182058  -0.244319 
H  5.99984  -3.06981    1.8685    0.32617   -0.44261   -0.139111 
H  3.84267  -2.63954    0.939406 -0.72393   -0.279726  -0.104444 
H  0.347992 -1.45807   -1.20541   0.123679   0.206515   0.10712  
H -1.62678  -0.745016  -2.29738  -0.606605  -0.719822  -0.730474 
36
Energy=-232.744212569 Properties=species:S:1:pos:R:3:forces:R:3
C -1.48595    3.69063    3.64994    0.0241685  -0.0989588 -0.00364804
N -0.409972   2.70936    3.82509   -0.184505    1.07416    1.39006   
C  0.388749   2.71128    5.05557   -1.47003    -0.143669  -0.498248  
C -0.0905279  1.88914    2.77883    0.194846   -1.41051   -0.256758  
C  0.201992   2.32953    1.4945     0.518076   -0.494892  -0.774908  
C  0.551631   1.41816    0.49679    0.175946   -0.666583   0.780208  
C  0.633715   0.0180355  0.689103  -0.721257    0.710034   0.579455  
C  1.03178   -0.944272  -0.319956   0.588033    0.191383  -0.697294  
C  1.67629   -0.647475  -1.48286   -0.768695    1.08717    0.776063  
C  2.23331   -1.50592   -2.48636    0.506181   -0.0540267 -0.970466  
C  3.18946   -2.51203   -2.23879   -0.415592    0.175909   0.076056  
C  3.76404   -3.23005   -3.24668   -0.0459359  -0.293071  -0.877104  
C  3.39254   -2.94801   -4.57046    0.00474103 -0.870351   1.44243   
N  3.89591   -3.75028   -5.59323    0.790531    0.235835  -2.88633   
O  4.25853   -3.12595   -6.60204   -0.262969   -0.227386   0.673485  
O  3.94159   -4.96152   -5.56243   -0.106082    0.0327554  0.978466  
C  2.48801   -1.96694   -4.85069   -0.975438    1.21756    0.600169  
C  1.95432   -1.17006   -3.82301    0.982406   -1.76356   -0.390937  
C  0.230496  -0.410326   1.97559    0.528454   -0.0704711 -0.153251  
C -0.0505211  0.475497   2.98775   -0.280289    1.04099   -1.15041   
H -2.32814    3.13032    3.19917    0.0852194   0.454176   0.408652  
H -1.11218    4.37323    2.90071   -0.288876    0.762268  -0.231228  
H -1.84448    4.29633    4.55624    0.864323   -1.31686   -1.07487   
H  0.487658   3.72355    5.46416    0.402687   -0.169723  -0.454822  
H -0.183366   2.1607     5.78463   -0.131339   -0.409241   0.769124  
H  1.3004     2.17524    4.87014    0.517822    0.212256   0.0160821 
H  0.295018   3.3788     1.24698   -0.314358   -0.0279978  0.120129  
H  0.863892   1.78124   -0.445019   0.0831716   0.468254  -0.753063  
H  0.800182  -1.98879   -0.0837649  0.380632    0.348154  -0.0244155 
H  1.75682    0.400088  -1.86619   -0.17933    -0.660505   0.882307  
H  3.49449   -2.70843   -1.24016   -0.00289021 -0.0863832  0.675404  
H  4.47145   -4.04576   -3.14023   -0.0583289   0.251241   0.443642  
H  2.10549   -1.84541   -5.84134    0.171281    0.191267  -0.467911  
H  1.29789   -0.397439  -4.12295   -0.550043    0.547946   0.157243  
H  0.231146  -1.46493    2.23359   -0.0699684   0.0443348 -0.234814  
H -0.465714   0.0921802  3.87382    0.00741308 -0.281501   1.13151   
36
Energy=-232.197332313 Properties=species:S:1:pos:R:3:forces:R:3
C  2.60993   0.670453    5.71343  -1.05946    -0.466929   0.838452 
N  1.48629   0.958553    4.81418   0.443336   -0.609124  -0.200163 
C  0.246349  1.61269     5.24817   1.90227    -0.266568   0.576495 
C  1.59507   0.463382    3.54436  -0.365787    0.500559  -1.75185  
C  1.87771  -0.861454    3.23786  -0.115152   -0.365244  -0.904858 
C  1.93526  -1.28308     1.90851  -0.346766    0.828047  -0.920955 
C  1.72451  -0.436412    0.7937   -1.31714     1.49021    0.722112 
C  1.57442  -0.692232   -0.647765  0.584135   -0.875528  -0.601979 
C  0.760107 -0.210466   -1.62788   0.404       0.755378   2.71803  
C  0.849793 -0.330652   -3.05955  -0.98737    -0.68728   -1.23347  
C  1.59946   0.45469    -3.95899  -0.0809821  -0.317909   0.767472 
C  1.49351   0.308623   -5.31139  -0.540033   -0.365226  -0.810466 
C  0.602431 -0.650727   -5.81695   0.875532    1.25243    0.397947 
N  0.537096 -0.855433   -7.1941   -0.339224   -2.18462   -1.9148   
O  0.326596 -2.03293    -7.52296   0.00543065  0.68061    0.250964 
O  0.687257  0.00666693 -8.03338   0.191976    0.591282   0.729394 
C -0.156034 -1.4133     -4.97884  -0.325203   -0.497977   1.59772  
C -0.110716 -1.21093    -3.58853   1.09428     0.27134   -1.93886  
C  1.54217   0.925012    1.13192  -0.643786   -0.0677041  0.295641 
C  1.41518   1.34552     2.43391   0.951392   -1.29857    0.328478 
H  2.10105   0.361313    6.64718   0.751946   -0.202835   0.0276582
H  3.08878   1.61992     5.9037    0.516347    0.281229   0.157303 
H  3.41182  -0.0958319   5.41915  -1.66047     1.08264   -0.0461242
H -0.349095  0.966241    5.90313  -0.201422   -0.148953  -0.473252 
H  0.562521  2.43699     5.86669  -0.0440161   0.654121   0.347863 
H -0.250695  2.01264     4.38457  -0.403537   -0.2554    -0.173586 
H  1.93782  -1.63291     3.99426   0.218015    0.227203   0.0849931
H  2.05522  -2.3119      1.69995   0.177249   -0.950405  -0.0410291
H  2.35795  -1.41374    -0.904564 -0.14225     0.185489  -0.692521 
H -0.171679  0.363247   -1.39671   0.912938   -0.268759   0.353704 
H  2.25343   1.20165    -3.58054   0.510063    0.307366   0.387973 
H  2.06247   0.839283   -6.06758   0.0337199   0.2388     0.452056 
H -0.729519 -2.23233    -5.3567   -0.461973   -0.0544822 -0.306471 
H -0.76388  -1.80562    -3.00756  -0.243985   -0.264984   0.701079 
H  1.3923    1.67243     0.358823  0.150174   -0.227633  -0.0493026
H  1.41108   2.38037     2.61693  -0.444257    1.02943    0.324365 
36
Energy=-232.881111768 Properties=species:S:1:pos:R:3:forces:R:3
C  2.96585    4.92217  -2.81511    0.784115   0.10312    0.227173  
N  3.39658    4.1331   -1.65666    0.733307   0.423349  -0.86      
C  4.70829    4.33387  -1.02918   -1.02348    0.537254  -1.2399    
C  2.59717    3.10141  -1.24922   -0.555218  -0.733271   1.3501    
C  2.10996    2.10559  -2.08589   -0.3191    -0.84292    0.274899  
C  1.32686    1.07066  -1.57215    0.332348   0.0738225  1.17431   
C  0.966302   0.944862 -0.208973   1.02785    0.941201  -0.748446  
C  0.262872  -0.177688  0.391795  -0.422822  -1.02685    0.0740607 
C  0.563362  -1.50386   0.309229   0.551643   0.665043  -1.69961   
C -0.0605089 -2.66738   0.866122   0.301373  -0.41757    0.870569  
C -0.702981  -2.62989   2.12055   -0.146072  -0.0952209 -0.181847  
C -1.18981   -3.75483   2.71976   -0.106582  -0.706558   0.0519741 
C -1.03623   -4.98655   2.06459   -0.401704   1.19324    1.04738   
N -1.60056   -6.1256    2.63666   -0.588763  -2.49062   -0.978498  
O -1.64664   -7.10295   1.87401    0.0240636  0.338482   0.479772  
O -2.04709   -6.19398   3.76186    0.237839   0.874977   0.192925  
C -0.400484  -5.06568   0.860939   0.776569   1.00685   -1.46092   
C  0.174094  -3.9229    0.277963  -1.37988   -0.541338   1.28497   
C  1.38807    2.02629   0.599566   0.0481406 -0.471956   0.0640542 
C  2.21516    3.01599   0.125697  -0.610571  -0.383856  -1.51698   
H  2.76173    5.93212  -2.40919    0.220129  -0.121511  -0.564706  
H  2.02181    4.50198  -3.13008   -0.141738  -0.0204571 -0.250075  
H  3.66353    4.98687  -3.72389   -0.635657  -0.227856   1.38646   
H  5.44562    3.58704  -1.3454    -0.266872  -0.220103   0.430042  
H  5.061      5.27265  -1.42452    0.261481   0.503634   0.00143204
H  4.56197    4.44895   0.0282615  0.327493  -0.354345   0.474585  
H  2.41186    2.01716  -3.12123   -0.129944   0.32789    0.00800184
H  1.04821    0.272941 -2.20646   -0.294155  -0.571637  -0.671982  
H -0.621005   0.14036   0.955746   0.395606  -0.258041   0.222535  
H  1.32497   -1.89625  -0.409656  -0.209205   1.10254    0.49831   
H -0.79532   -1.70358   2.63268   -0.101174   0.637243   0.138821  
H -1.73218   -3.80696   3.65798    0.227759   0.407262  -0.036505  
H -0.404167  -5.97659   0.301723   0.267846  -0.461769   0.0495629 
H  0.69336   -4.072    -0.630844   0.371917   0.25482   -0.658685  
H  1.15152    2.05094   1.6589    -0.162167  -0.120365  -0.135292  
H  2.3828     3.85141   0.740842   0.605622   0.67551    0.701514  
36
Energy=-232.271288905 Properties=species:S:1:pos:R:3:forces:R:3
C  3.23227    4.24851  -3.31653  -0.303161  -0.32698    0.105956  
N  3.47062    2.80449  -3.42254   1.06358    1.20332   -0.304151  
C  4.24279    2.27774  -4.55294  -0.76285   -0.033814   1.1591    
C  2.9231     1.98574  -2.47421   0.719033  -1.27469    1.02346   
C  1.57726    1.96852  -2.1315   -0.490234  -0.766754   0.35677   
C  1.10293    1.07155  -1.17301   0.900803  -0.562893   0.136291  
C  1.91387    0.137056 -0.485152  0.753184   1.26123   -0.242735  
C  1.48906   -0.786454  0.550672 -1.63568   -0.444653   0.868485  
C  0.345959  -0.654198  1.27981  -0.247732   2.37662   -0.1542    
C -0.479242  -1.33478   2.27453   1.34102   -3.17597   -0.658007  
C  0.136774  -1.77734   3.46299  -0.333955  -0.0392821  0.00189971
C -0.439711  -2.71042   4.2745   -0.769366  -0.410734   0.474773  
C -1.68223   -3.2484    3.9048    0.340675   0.53835    0.0271747 
N -2.36208   -4.13161   4.7398    0.373708  -1.31747    2.42505   
O -1.88715   -4.29827   5.87365  -0.213535   0.27573   -0.756235  
O -3.35105   -4.73695   4.38532  -0.139696   0.322264  -0.631312  
C -2.29811   -2.86182   2.75135   0.038101   1.38748   -1.41121   
C -1.67146   -1.96215   1.87165   0.0055839 -0.149467   1.75438   
C  3.29347    0.247796 -0.77769  -0.262121  -0.571506  -0.391891  
C  3.76839    1.07623  -1.76575  -1.38723    0.758668   0.235831  
H  2.65621    4.37736  -2.37953   0.519069   0.24582   -0.436959  
H  2.56573    4.46215  -4.13938  -0.242746   0.786085  -0.379268  
H  4.11218    4.98422  -3.35268  -0.829122  -1.48627    0.145489  
H  5.13372    1.7151   -4.25112   0.137096   0.556526  -0.0555819 
H  3.60724    1.56487  -5.05284  -0.314304  -0.407488  -0.444735  
H  4.39899    3.10929  -5.21396   0.57891    0.12943   -0.212587  
H  0.833653   2.54357  -2.66746   0.228616   0.232312   0.0858206 
H  0.0628997  1.00838  -0.997795 -0.902316   0.120666   0.140547  
H  2.10193   -1.68701   0.668243 -0.315937   0.258964  -0.0914331 
H -0.203842   0.31715   1.35064   0.730706   0.0510321 -1.37396   
H  1.0906    -1.39371   3.73114   0.536093   0.359586   0.0652754 
H -0.0553357 -3.07165   5.22261   0.323112   0.20214   -0.250204  
H -3.30036   -3.16736   2.54007  -0.236304  -0.47409   -0.171778  
H -2.18801   -1.74877   0.974178 -0.049171   0.390377  -0.72278   
H  4.01601   -0.402705 -0.294429 -0.192093   0.0902684  0.157056  
H  4.80885    1.20357  -1.84099   1.03828   -0.1048    -0.474334  
36
Energy=-231.759162246 Properties=species:S:1:pos:R:3:forces:R:3
C  5.20945   0.562693 -4.03563     1.2233    -0.580624    0.126882 
N  5.38383   0.511793 -2.57966     0.0720208 -0.502458   -0.700333 
C  6.67809   0.685591 -1.90933    -0.823269  -0.146309   -1.62628  
C  4.28138   0.159841 -1.85153    -0.95337    0.429379    1.61411  
C  3.504    -0.965148 -2.09463    -0.479265  -0.357814    0.791714 
C  2.41425  -1.26247  -1.27468    -0.166798   0.606603    1.30652  
C  2.01195  -0.477429 -0.167463    0.92546    2.13992    -0.732958 
C  0.90541  -0.549943  0.795377   -1.87353   -1.19895     0.103508 
C -0.221847  0.208479  0.894969    1.46668    2.30726    -0.843331 
C -1.48468   0.226638  1.60877    -0.412175  -2.82163     0.447565 
C -1.52487  -0.388627  2.87668    -0.327364   0.0710649  -0.167102 
C -2.7008   -0.681976  3.50331    -1.14364    0.0766063   0.222554 
C -3.90543  -0.365329  2.85635     1.41054    0.630359    0.42543  
N -5.11372  -0.542769  3.52738    -2.87179   -1.94761     0.571654 
O -5.63072  -1.6637    3.40415     0.799823   0.827371    0.0546156
O -5.676     0.336255  4.14488     0.783547   0.370987   -0.199828 
C -3.90688   0.209535  1.61992     0.923397   0.732529   -0.912043 
C -2.70074   0.439357  0.935544   -0.0923027 -0.0216015   1.65937  
C  2.75643   0.714664 -0.00694174  0.410587  -0.288578    0.0138707
C  3.87206   0.988516 -0.760941   -0.542798  -0.994547   -1.15876  
H  6.25126   0.593139 -4.40995    -0.646552  -0.212073   -0.40276  
H  4.75691   1.51832  -4.25694    -0.372818   0.267758   -0.344403 
H  4.61398  -0.260844 -4.56856     0.900627   0.913858    1.16624  
H  7.12234  -0.266234 -1.59614    -0.326639   0.137523    0.430901 
H  7.33311   1.07196  -2.6733      0.461162   0.330737   -0.168273 
H  6.56637   1.4378   -1.15135     0.155267  -0.0748329   0.619759 
H  3.77498  -1.71094  -2.83033    -0.0421249  0.278823   -0.14731  
H  1.89628  -2.17224  -1.4174     -0.49517   -0.772758   -0.342874 
H  0.984482 -1.47627   1.37512    -0.532669   0.00690878 -0.0695485
H -0.27439   1.24969   0.490098    0.932233  -0.902671   -1.0318   
H -0.615461 -0.656042  3.35661     0.597771  -0.00407585  0.215328 
H -2.81894  -1.11281   4.49204     0.499234  -0.0439374  -0.13795  
H -4.81506   0.57312   1.18924    -0.406466  -0.18785    -0.274344 
H -2.78476   0.841706 -0.0385485   0.326352   0.28171    -0.693635 
H  2.52557   1.40787   0.796132   -0.193761  -0.134257   -0.128448 
H  4.29812   1.9455   -0.676817    0.814498   0.783184    0.311967 
36
Energy=-232.928994495 Properties=species:S:1:pos:R:3:forces:R:3
C -0.372464   0.545209    5.76833   0.51542    0.400153   0.297687 
N -0.702201  -0.538212    4.85976   0.339728  -0.0687418  2.47312  
C -0.632628  -1.87669     5.42584   0.286753   0.380629   0.0936277
C -0.967558  -0.339386    3.54932  -0.952563   0.705049  -2.87191  
C  0.0413866 -0.533677    2.57267  -0.325492  -0.746926   0.934499 
C -0.199908  -0.297602    1.25154  -0.255224  -0.954065  -1.57782  
C -1.4826     0.00392018  0.764217 -0.122671   0.398323   0.483697 
C -1.83563    0.143816   -0.620136 -0.36426   -0.544187   0.137232 
C -0.99495    0.213513   -1.64348   0.716707   0.0396575 -0.226303 
C -1.30346    0.318759   -3.03435  -0.117602   0.358355  -1.10481  
C -2.44832   -0.190103   -3.67304   0.436127   0.208001  -0.512557 
C -2.64255   -0.0164937  -5.03467  -0.111985  -0.187645   0.730331 
C -1.71901    0.706701   -5.77114  -1.00009   -0.264245   0.181005 
N -1.92727    0.893255   -7.14233  -0.2145    -0.270306  -1.11982  
O -2.92782    0.453125   -7.6879    0.0352779  0.0468237  0.489922 
O -1.04498    1.4586     -7.74916   0.440598   0.468767  -0.503451 
C -0.605952   1.24818    -5.1721    1.40227    0.0621464 -0.219356 
C -0.365455   1.00762    -3.85145  -0.716172  -0.419709   0.711912 
C -2.49747    0.233673    1.70223   0.537997   0.117883   0.391435 
C -2.26422    0.0807278   3.04296   1.96226    0.493806   1.17987  
H -0.849228   1.51256     5.52035  -0.140642  -0.666578  -0.028323 
H  0.714884   0.734409    5.67353  -0.0661755  0.0674032  0.195743 
H -0.550148   0.32544     6.85786  -0.194935  -0.082211  -1.16499  
H  0.207465  -2.11695     6.12008  -0.186747   0.599381  -0.674866 
H -1.53538   -1.95568     5.99763  -0.676421  -0.614426   0.605497 
H -0.64681   -2.6032      4.6315    0.0476106 -0.247862  -0.275255 
H  0.995448  -0.988743    2.86222  -0.322406   0.506567   0.0556457
H  0.546262  -0.589809    0.495997 -0.151273   0.460081   0.519493 
H -2.88166    0.106741   -0.847393 -0.495345   0.0952293  0.0853322
H  0.0503453  0.304502   -1.4227    0.452557   0.0274396  0.0404621
H -3.17929   -0.802116   -3.20402  -0.222008  -0.183673   0.763054 
H -3.51244   -0.474832   -5.48343   0.130687   0.177787  -0.231205 
H  0.168095   1.72123    -5.7858   -0.503918   0.0103676  0.212589 
H  0.527896   1.35473    -3.38285   0.379292   0.238963   0.107512 
H -3.45302    0.623438    1.41993  -0.33606   -0.0967221 -0.380918 
H -2.96902    0.507997    3.73922  -0.206796  -0.515516   0.201919 
36
Energy=-231.775763598 Properties=species:S:1:pos:R:3:forces:R:3
C -4.89682  -0.326323  -4.33364   -1.03658    -0.436814   0.180454  
N -4.6669    0.736441  -3.36883   -0.999238   -0.0577049 -1.53827   
C -5.3221    2.01265   -3.6121     0.39548    -0.578422  -0.538526  
C -3.76781   0.600684  -2.36863    2.26868    -0.547457   2.64343   
C -2.44344   1.08294   -2.52038   -1.24886     0.456847  -0.24608   
C -1.51437   0.916784  -1.53623    1.15946     0.8346     1.76571   
C -1.84321   0.399524  -0.272113  -0.928098   -0.577351  -0.680591  
C -1.02088   0.197898   0.895514   1.56698     0.912225   0.592722  
C  0.154131 -0.416643   0.918195   1.04026    -3.58532   -1.37634   
C  1.16423  -0.865887   1.9015    -0.758962    2.65552    1.81491   
C  1.98305  -1.96713    2.20871   -0.716029    0.586906  -0.177462  
C  2.8589   -1.92772    3.28261   -0.208454    0.0806979 -0.509294  
C  2.96323  -0.77202    4.03878    0.369696   -0.587168  -0.684016  
N  3.85905  -0.718905   5.11265    1.03933    -0.497779   1.11589   
O  4.93091  -1.30206    5.05356   -0.414198    0.0515633 -0.410991  
O  3.48868  -0.127128   6.10205   -0.166476    0.515742   0.364469  
C  2.20299   0.335497   3.74486   -0.704913    0.961055   0.99367   
C  1.27821   0.273609   2.74446    0.735262   -0.716202   0.120279  
C -3.13414  -0.115193  -0.0955741  0.00851354  0.116907  -0.729594  
C -4.067    -0.0334021 -1.09479    0.261519   -0.0273852 -2.44292   
H -4.53202  -0.14516   -5.36256    0.322078    0.166493   0.482988  
H -5.99894  -0.381002  -4.43091    0.139531   -0.252766  -0.155693  
H -4.56761  -1.35314   -4.01084    0.00949774  1.27838   -0.00500435
H -4.97042   2.6275    -4.4745     0.256727   -0.491078   0.384055  
H -6.33325   1.73132   -3.82792   -0.938996    0.238037  -0.16617   
H -5.3006    2.61711   -2.72151    0.131288    0.125814   0.286513  
H -2.1873    1.69889   -3.38996   -0.130034   -0.576178   0.178559  
H -0.538118  1.42105   -1.6115    -0.318469   -0.549866  -0.187978  
H -1.30124   0.75081    1.76895   -0.603146    0.0270529  0.482663  
H  0.41834  -1.01544    0.0689056 -0.313481    0.0175873 -1.36822   
H  1.93305  -2.91059    1.72269   -0.311709   -0.347463  -0.706822  
H  3.42471  -2.82105    3.50615    0.0919254   0.213776   0.14161   
H  2.21639   1.20028    4.41681    0.284482   -0.294485  -0.306618  
H  0.626255  1.09451    2.54644    0.011234    0.393742   0.0917991 
H -3.40959  -0.668429   0.777777   0.0871377   0.0470205  0.505992  
H -4.94601  -0.655623  -1.0294    -0.38143     0.443476   0.0848677 
36
Energy=-231.648014038 Properties=species:S:1:pos:R:3:forces:R:3
C -2.85264    0.626674   5.72338   1.24573   -0.703244  -0.0890861 
N -3.14231    1.08947    4.37706  -1.4907     1.30647    3.26005   
C -4.33407    1.92268    4.30445   0.507648  -0.173608  -0.702624  
C -2.43944    0.723538   3.28195   2.08864   -0.59865   -2.5068    
C -2.88524   -0.344942   2.46392  -0.545513   0.929824   0.832595  
C -2.16553   -0.751875   1.37959   0.0208967  0.252032  -2.10311   
C -1.03377   -0.0550036  0.924424 -1.18006    0.569921   0.17511   
C -0.431667  -0.228921  -0.383916  1.41242   -0.756895  -0.487092  
C -0.911496  -0.228011  -1.62028  -3.34232    0.332898  -1.08202   
C -0.506093  -0.478334  -3.00929   3.24625   -0.458604   0.797556  
C -0.850351   0.0088792 -4.28275   0.0327119 -0.541323   0.844732  
C -0.0844536 -0.300192  -5.3962   -0.123004  -0.064755   0.298684  
C  1.06201   -1.06308   -5.24811  -0.483371   0.815916   0.346006  
N  1.85542   -1.37511   -6.35814   0.945183   0.154616  -2.04615   
O  2.59328   -0.532756  -6.84645  -0.390687  -0.116274   0.615497  
O  1.71243   -2.47796   -6.83726  -0.0104011 -0.454525   0.147564  
C  1.4473    -1.52662   -4.01213   0.476288  -1.43853    0.198268  
C  0.652367  -1.29891   -2.92767  -0.369253   0.557305  -0.62134   
C -0.546253   0.98694    1.72398  -0.0677477 -0.662544   0.261282  
C -1.20504    1.36749    2.86264  -1.28651   -1.43837    1.55708   
H -2.54963    1.43504    6.41569  -0.406295  -0.0487674 -0.280927  
H -1.95742   -0.0199186  5.63608  -0.327311   0.117184   0.130729  
H -3.63661   -0.0040039  6.22794   0.251256   0.690961  -0.729288  
H -4.33813    2.94676    4.74793   0.61755   -0.734543   0.0978273 
H -4.46226    2.04538    3.24772  -0.567476   0.321569  -0.684519  
H -5.16482    1.36666    4.70406  -0.557196  -0.107751   0.283582  
H -3.87736   -0.779046   2.63249   0.571294   0.0137777  0.253112  
H -2.5961    -1.48285    0.677249  0.315687   0.0900882  0.557811  
H  0.621569  -0.384956  -0.26754   0.870805   0.169559  -0.0915362 
H -1.97187   -0.125564  -1.74183  -1.14248    0.545404   0.803141  
H -1.73705    0.551655  -4.50186  -0.548839   0.509458   0.4028    
H -0.425005   0.0556187 -6.35828   0.225824  -0.0772133 -0.00555411
H  2.29242   -2.21817   -3.92807  -0.151858   0.463469  -0.0863153 
H  0.892464  -1.71099   -1.97337   0.253288  -0.172431   0.220716  
H  0.395757   1.45631    1.53164   0.244394   0.20908   -0.460487  
H -0.680051   1.97878    3.58013  -0.334845   0.498496  -0.107293  
36
Energy=-232.646733772 Properties=species:S:1:pos:R:3:forces:R:3
C -5.93139   2.61718     2.45139  -0.151724   0.670288   -0.517796  
N -4.68658   1.98249     2.84602  -1.54656    0.581976    2.06314   
C -4.31035   2.1068      4.24638  -0.0478655  0.631492   -0.503892  
C -3.85979   1.36964     1.96965   1.58078   -1.7843     -2.30325   
C -2.73102   2.05019     1.44784  -0.519028  -0.019103    1.13181   
C -1.91135   1.4594      0.532179  1.75123   -0.80178     0.0636136 
C -2.04387   0.109699    0.165512 -0.0230142  0.170509    0.630473  
C -1.06259  -0.610295   -0.605613 -0.824842  -0.275467   -0.516039  
C  0.232752 -0.376089   -0.767047 -0.328762   1.18742    -1.01089   
C  1.11251  -0.970453   -1.74468   1.20463   -1.06791     0.414182  
C  0.841053 -1.56638    -2.98918   0.417856  -0.207198    0.547646  
C  1.83435  -2.22583    -3.69656  -0.479528   0.27644     0.158242  
C  3.12431  -2.26146    -3.19353  -0.0789209  0.15125     0.00546743
N  4.13782  -2.93636    -3.88449   0.913084  -0.041072   -0.973041  
O  5.31714  -2.75451    -3.62263  -0.495161   0.06767     0.434761  
O  3.77065  -3.63473    -4.80305  -0.0899168 -0.680601   -0.545781  
C  3.4326   -1.65901    -1.99646   0.733826  -0.196467    1.16491   
C  2.44275  -1.08407    -1.2552   -0.742825   0.450017   -0.651082  
C -3.16495  -0.585499    0.637199 -0.186434   0.617098   -0.226113  
C -4.0501    0.00762751  1.49748  -0.661156   2.30369     0.0231888 
H -6.53779   2.02328     1.74137   0.334334  -0.113971    0.463319  
H -5.66816   3.53836     1.8953   -0.226064   0.0241909   0.0666503 
H -6.59338   2.95067     3.29844   0.834938  -0.679357   -0.643544  
H -3.53558   2.86306     4.51702  -0.190353  -0.353613   -0.553608  
H -5.22409   2.4254      4.7065   -0.304554   0.0855511   0.751958  
H -4.02038   1.15145     4.64915   0.253894  -0.409852    0.143565  
H -2.44221   3.021       1.8665   -0.43901   -0.259455   -0.360972  
H -0.964684  1.94526     0.247977 -0.710838   0.0192212  -0.113115  
H -1.47029  -1.46872    -1.09967  -0.172663  -0.529312   -0.21145   
H  0.63715   0.510332   -0.319406  0.352732   0.128239    0.489711  
H -0.124743 -1.6381     -3.42615  -0.730018   0.377832    0.0812511 
H  1.55799  -2.71223    -4.62134   0.302153   0.00201806  0.0202262 
H  4.42866  -1.79022    -1.56035  -0.301221   0.171173   -0.380043  
H  2.64441  -0.675998   -0.290343  0.194393   0.142438    0.370828  
H -3.42184  -1.55923     0.275909  0.274806  -0.461086   -0.0827586 
H -5.01865  -0.447988    1.6331    0.101806  -0.177977    0.568433  
36
Energy=-232.244121222 Properties=species:S:1:pos:R:3:forces:R:3
C  2.51863  -0.588496  -4.26705  -0.485135   -0.899449  -0.692684 
N  1.49854   0.422979  -4.04322   0.506529   -0.367253  -1.19348  
C  1.43328   1.51894   -5.00009   0.333664    0.220372   0.69154  
C  0.709755  0.415998  -2.94551  -2.23619    -0.360725   2.72935  
C  1.06069   1.1763    -1.80168  -0.00606994  0.106484  -1.44185  
C  0.296551  1.14705   -0.672705 -1.82382     0.965991   1.43713  
C -0.944809  0.491166  -0.622428  0.435787   -1.06219   -1.17251  
C -1.95957   0.353184   0.405398  0.432536    1.56016    1.15267  
C -1.89535  -0.397063   1.49711  -0.522736   -0.844875  -0.822453 
C -2.87597  -0.477015   2.54765  -0.147555    0.11106    1.37224  
C -4.20994  -0.0325163  2.57065   0.464721    0.0529745  0.522612 
C -4.95498  -0.0708489  3.73913   0.225759    0.0661289 -0.660149 
C -4.39403  -0.595418   4.89173  -0.800215    0.271807  -0.689463 
N -5.15743  -0.642028   6.06366  -0.625797    0.354693   1.07521  
O -6.20332  -0.0177715  6.15791   0.267135   -0.136857  -0.496715 
O -4.69462  -1.28706    6.978     0.124474   -0.450115   0.600706 
C -3.10386  -1.07122    4.89613   1.07807     0.0527694  0.870326 
C -2.33815  -0.956868   3.77343  -0.582222   -0.0124401 -0.995292 
C -1.31005  -0.295323  -1.72273   0.842999    0.0809898 -0.264959 
C -0.522956 -0.348178  -2.84212   2.41679     0.241555  -0.290949 
H  3.50738  -0.216376  -4.59637  -0.427132    0.31971    0.477393 
H  2.13806  -1.1755    -5.12595   0.364724   -0.287463   0.0370703
H  2.67248  -1.33033   -3.43461  -0.389702    1.16752   -0.501757 
H  0.605904  2.26457   -4.92985   0.30588    -1.1282     0.401781 
H  2.33949   2.04385   -4.77335   0.780355    1.0589    -0.524356 
H  1.47923   1.14342   -6.008    -0.108036   -0.214847  -0.463665 
H  1.89266   1.88749   -1.85803  -0.134263   -0.615073   0.0476924
H  0.503697  1.85022    0.14928   0.186999   -0.588601  -0.231757 
H -2.71538   1.11153    0.376166 -0.535594    0.324729  -0.176444 
H -1.17652  -1.1925     1.51198   0.605287   -0.0176129  0.271359 
H -4.70455   0.434744   1.75463   0.0871951   0.0393041 -0.817945 
H -5.95697   0.333485   3.71294   0.0249071  -0.149457   0.277365 
H -2.63954  -1.37993    5.83881  -0.358395   -0.0676615 -0.380712 
H -1.31266  -1.25101    3.77466   0.388246   -0.16787    0.115251 
H -2.15609  -0.949688  -1.69624  -0.481245    0.0213008  0.178709 
H -0.689249 -1.14516   -3.55011  -0.207951    0.354252  -0.441254 
36
Energy=-231.366998123 Properties=species:S:1:pos:R:3:forces:R:3
C  2.25511   4.7966    0.628672   -0.140899   -0.691114     0.85946   
N  1.38523   4.14577  -0.335913    2.02389     1.15436     -0.744753  
C  1.37535   4.74911  -1.6614     -0.790298    0.0859374    0.208132  
C  0.576814  3.10229  -0.0446709  -1.57985    -2.89354      0.895856  
C -0.78689   3.31598   0.278139    0.999591    0.454012    -0.722995  
C -1.60416   2.27738   0.613862   -1.85168    -1.7749      -0.597054  
C -1.19387   0.937161  0.518181    1.75063    -1.31225     -1.72669   
C -1.91781  -0.349753  0.428245   -1.80616     1.01         2.18293   
C -1.82029  -1.52358  -0.181223   -0.120683    1.38872     -2.85958   
C -2.71538  -2.68401  -0.304553   -0.387049   -0.837048     2.48257   
C -3.78579  -3.12011  -1.10557     0.580538    0.448373     0.673876  
C -4.47389  -4.28538  -0.804655    0.425009    0.204678    -0.221677  
C -4.07497  -5.05668   0.274363    0.0455892   0.204461    -0.969083  
N -4.75244  -6.24408   0.573774   -1.2078     -1.22328     -0.0370624 
O -5.13634  -6.97975  -0.322816    0.338067    0.531849    -0.00979871
O -4.98461  -6.45921   1.74258     0.169884   -0.129626     0.585806  
C -3.01031  -4.67816   1.05806     0.0956756  -0.167239     1.42955   
C -2.38481  -3.49006   0.819295   -0.356143   -0.00627561  -0.965173  
C  0.154796  0.688554  0.231978    0.560443    1.15625      0.21338   
C  1.01916   1.71722  -0.0327283   0.133098    2.2183       1.02564   
H  3.33158   4.70525   0.389018   -0.361416    0.175682    -0.276083  
H  2.129     4.23756   1.57666     0.00147287  0.276108    -0.31034   
H  2.03168   5.87164   0.876289   -0.0881047  -0.77435     -0.636162  
H  0.863325  4.22527  -2.50334     0.421805   -0.201835     1.07584   
H  0.819476  5.64591  -1.47457    -0.344011    1.20383     -0.670371  
H  2.3756    5.00454  -1.96681     0.45941    -0.0188926   -0.152117  
H -1.22517   4.31193   0.147153    0.363251   -0.352137     0.386171  
H -2.68775   2.4432    0.720421    0.522537    0.0591085    0.251834  
H -2.63734  -0.265942  1.21721    -1.28078    -0.471235     0.317362  
H -1.14029  -1.60004  -1.0067      0.897011    0.184313    -0.418605  
H -4.19675  -2.56928  -1.91585     0.202706    0.65682     -0.475955  
H -5.32232  -4.54485  -1.42191     0.0664754  -0.207611     0.164235  
H -2.7775   -5.2388    1.96967    -0.0368783   0.000502989 -0.501846  
H -1.60527  -3.14061   1.45832     0.304198   -0.026376     0.317811  
H  0.577853 -0.291722  0.300982   -0.13916    -0.422141    -0.170739  
H  2.07932   1.52129   0.00907982  0.129626    0.0965435   -0.604376  
36
Energy=-231.971117991 Properties=species:S:1:pos:R:3:forces:R:3
C  1.5062    -1.15639    4.93212   1.18844   -0.565966  -0.151588  
N  1.45439    0.0458805  4.11693   1.92757   -1.29055    1.40463   
C  2.28881    1.16162    4.5413   -0.746344   0.159799  -0.306149  
C  0.607932   0.147153   3.06791  -1.85646    0.115025  -2.91577   
C -0.660715   0.760419   3.2228    1.28919    0.170219   0.341262  
C -1.54129    0.833278   2.18424  -1.11636    1.47258   -2.02008   
C -1.19666    0.446314   0.878415  1.5707    -1.4235    -1.1323    
C -1.76544    0.542185  -0.476777 -2.31333    1.47189    1.8579    
C -1.90198   -0.323987  -1.47173   1.55428    0.544735  -0.28067   
C -2.58143   -0.115488  -2.72924  -1.17963   -0.476342  -0.537923  
C -2.85042    1.0573    -3.4571   -0.407781  -0.577105   0.16099   
C -3.6747     1.03244   -4.57149   0.424922   0.135364   0.386719  
C -4.20673   -0.171445  -5.00266   0.0338995  0.0462213  0.173545  
N -5.05743   -0.208996  -6.11399  -0.252236  -0.204819  -1.28174   
O -5.59835   -1.24374   -6.47339   0.23272    0.148843   0.601743  
O -5.14833    0.827393  -6.7336   -0.389349   0.67177   -0.46545   
C -3.93606   -1.34282   -4.33516  -0.692215  -1.1339     0.503403  
C -3.1971    -1.31184   -3.18938   0.810513   0.779361   0.00315274
C  0.0366883 -0.19176    0.693125  0.442095  -0.443852   1.42546   
C  0.910643  -0.350067   1.73548  -0.33466   -0.356797   2.33531   
H  0.890865  -1.15767    5.85186  -0.245339   0.250104  -0.496248  
H  2.55222   -1.20997    5.29278  -0.321375  -0.299036  -0.0626699 
H  1.32516   -2.1186     4.37686  -0.0941492  1.08648    0.246026  
H  3.03707    1.60727    3.84347  -0.46672   -0.872371  -0.0303174 
H  1.55099    1.91702    4.72332  -0.0622304  1.21825    0.441161  
H  2.78053    0.910833   5.46559   0.168228  -0.0472902  0.197205  
H -0.898292   1.2863     4.15456   0.0258124 -0.582928  -0.257644  
H -2.45756    1.4365     2.28212   0.213507  -0.58487    0.163675  
H -2.39072    1.41161   -0.49517  -0.554437   0.675665  -0.501058  
H -1.24292   -1.16957   -1.48855  -0.218567  -0.754128   0.170978  
H -2.53419    2.03065   -3.17169   0.57215    0.325354   0.501903  
H -3.89097    1.97147   -5.06099  -0.106958  -0.22338   -0.163053  
H -4.45117   -2.26576   -4.6222    0.321837   0.390525  -0.115667  
H -3.036     -2.19606   -2.61461   0.0284829 -0.424719   0.141587  
H  0.300673  -0.657715  -0.233093  0.0696757  0.177217  -0.34859   
H  1.71663   -1.05911    1.62717   0.484121   0.422151   0.010271  
36
Energy=-231.933713747 Properties=species:S:1:pos:R:3:forces:R:3
C -1.98582  -5.49887  -1.61987   -0.99838   -0.188472   0.160279  
N -0.953608 -4.74163  -0.934812   0.522185  -3.03479   -2.24558   
C  0.267827 -5.4949   -0.691167   0.0147796  0.647252   0.103693  
C -1.13043  -3.47424  -0.49931   -0.375003   3.0596     0.494077  
C -1.47195  -3.21831   0.852511   0.775294  -0.795223  -0.69569   
C -1.69351  -1.94823   1.29653    0.86474    2.17749    1.31452   
C -1.45596  -0.819672  0.494273   1.12226    1.08652   -2.43036   
C -1.29419   0.638149  0.691544  -1.81888   -1.57273    3.01156   
C -1.17332   1.71671  -0.0706362  1.29864   -0.498088  -0.0977882 
C -1.11962   3.086     0.371863  -0.720303   1.02055   -0.184748  
C -0.878861  3.61424   1.65272   -0.453877   0.248814  -0.473391  
C -1.01877   4.97054   1.90327    0.254476  -0.511655  -0.0285866 
C -1.35729   5.82648   0.868339  -0.25363   -0.305145   0.209453  
N -1.52251   7.19363   1.1206     0.132412   1.434     -0.170527  
O -2.319     7.87548   0.493587   0.0781638 -0.741687  -0.00984892
O -0.767727  7.65937   1.94502    0.278371   0.360676   0.746198  
C -1.56573   5.34857  -0.4041    -1.04491    0.20762   -0.968395  
C -1.51434   4.00601  -0.638007   0.763772  -0.623053   0.637569  
C -1.14709  -1.0342   -0.855244  -0.395315  -1.69642   -0.400981  
C -0.995159 -2.30233  -1.34934   -1.21078   -1.95545    0.450241  
H -2.47227  -4.95132  -2.44939    0.453518  -0.0825044  0.146034  
H -2.79759  -5.68193  -0.88869   -0.030223  -0.155364  -0.175843  
H -1.67579  -6.51477  -1.99239    0.14864    1.26252    0.392504  
H  0.656513 -6.19763  -1.46612   -0.916441   0.637542   0.201099  
H  1.00503  -4.72572  -0.577006   0.886184   0.223883   0.281805  
H  0.158283 -6.02709   0.238225   0.214978  -0.578047   0.521784  
H -1.44732  -4.03601   1.58184   -0.338917   0.259603  -0.463249  
H -1.81536  -1.7564    2.37419   -0.308214  -0.208097  -0.479502  
H -1.56696   0.790582  1.71602    0.0479955  0.815293   0.91668   
H -0.848982  1.57618  -1.08292   -0.290519   0.21663   -0.547946  
H -0.670494  3.03165   2.51644    0.252801  -0.75687    0.160403  
H -0.874311  5.31447   2.91767   -0.03011    0.243631  -0.169782  
H -1.93924   6.02004  -1.18459    0.352993  -0.135045   0.33574   
H -1.74481   3.60596  -1.59977   -0.0714627 -0.0346185 -0.445117  
H -1.11174  -0.23288  -1.56328    0.190919   0.170187  -0.0158529 
H -1.01757  -2.44329  -2.41878    0.603841  -0.198563  -0.0804435 
36
Energy=-232.009675025 Properties=species:S:1:pos:R:3:forces:R:3
C -2.20401   -2.77352  -5.03273   0.19026    -1.18906    -0.027638 
N -2.97888   -2.29913  -3.89776  -0.733324   -0.392791   -1.51861  
C -4.42512   -2.24348  -4.04987   0.663791    0.34943    -0.601869 
C -2.38815   -1.7899   -2.79371   1.65781     1.04748     2.84729  
C -2.19656   -0.391762 -2.65936  -0.904657   -0.640363   -0.36245  
C -1.5657     0.133067 -1.57037  -0.525288    0.945381    1.50566  
C -1.20456   -0.650103 -0.461351 -0.250532    0.0485142  -0.347576 
C -0.727601  -0.108437  0.782697  0.573116   -0.351033    0.721966 
C -0.761245   1.14738   1.20768  -0.615883    3.9585     -1.28254  
C -0.278574   2.0133    2.29791   0.832257   -3.04548     1.60612  
C -0.52002    3.30115   2.80853   0.294921   -0.602271   -0.381045 
C  0.0223196  3.70193   4.01979  -0.1768     -0.0960226  -0.617337 
C  0.776783   2.80787   4.76125  -0.00405372  0.0254351  -0.139062 
N  1.34808    3.20401   5.97651  -0.0505428   0.0524378   1.30328  
O  2.04176    2.4452    6.63641  -0.102182   -0.0294922  -0.637803 
O  1.03793    4.30965   6.36077   0.090755    0.856107    0.375605 
C  1.00354    1.52939   4.30847   1.29206    -0.986748   -0.177469 
C  0.545704   1.15736   3.07891  -0.221901    0.797635    0.538677 
C -1.35064   -2.03911  -0.570596  0.24317     0.270617   -0.511959 
C -1.90968   -2.60223  -1.68672   0.135525    0.766116   -2.26866  
H -2.45164   -2.32689  -6.01444   0.0569478   0.345533    0.59286  
H -2.48402   -3.84087  -5.13001   0.307904   -0.00738756 -0.279992 
H -1.08587   -2.76185  -4.90398  -1.22256     0.379983    0.244    
H -4.8812    -1.28102  -4.3832    0.556857   -0.197038    0.28465  
H -4.60762   -2.95573  -4.82932  -0.574752   -0.46856    -0.415337 
H -4.9146    -2.56679  -3.14716  -0.108569   -0.0337935   0.410231 
H -2.66003    0.290559 -3.38102   0.46815    -0.418598    0.0447423
H -1.55377    1.22332  -1.41479   0.298798   -0.546833   -0.385774 
H -0.321319  -0.840662  1.45051   0.0268605  -0.602086    0.264003 
H -1.11721    1.89373   0.525108 -0.901123    0.00969498 -1.16307  
H -1.03693    4.06968   2.28793  -0.5907      0.0787772  -0.621669 
H -0.150522   4.7201    4.33855   0.119993   -0.15945     0.191943 
H  1.69123    0.872339  4.85153  -0.444991    0.277661    0.042    
H  0.772151   0.196131  2.67529   0.189514   -0.269716    0.135743 
H -0.951315  -2.7106    0.160378  0.00970141 -0.0331035   0.532828 
H -1.77238   -3.65944  -1.85263  -0.58053    -0.139484    0.098263 
36
Energy=-232.601851229 Properties=species:S:1:pos:R:3:forces:R:3
C -6.79591  -1.22977   -0.610641  -0.378988    0.808379   -1.05314  
N -5.57901  -1.99015   -0.844766  -1.98645    -0.383475   -0.656474 
C -5.75389  -3.40963   -1.12016    0.539392    0.0735814   0.527176 
C -4.34937  -1.44351   -0.71675    2.99916     1.53315    -0.0229082
C -3.63513  -1.55489    0.50268   -0.751868   -0.790923   -0.733378 
C -2.41164  -0.973815   0.65997    2.03349    -0.242646    0.121375 
C -1.72634  -0.36539   -0.404868  -0.855687    0.26007    -0.468966 
C -0.411482  0.21536   -0.388249   0.361901   -0.848597    0.147399 
C  0.156396  0.807486   0.653734  -0.0847379   0.662862    0.170338 
C  1.4671    1.38248    0.701406   0.899171    0.288905    0.658157 
C  2.45495   1.35069   -0.298958   0.319327    0.139454    0.658116 
C  3.7162    1.8802    -0.0736367 -0.553628   -0.254733   -0.332466 
C  3.99618   2.48985    1.13808   -0.062339   -0.133375    0.0138903
N  5.27193   3.01002    1.38715    0.812495    0.965115    0.0854355
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H  4.45351   1.78034   -0.857575   0.118874    0.171572    0.220645 
H  3.31262   2.95506    3.11469   -0.0583141   0.0792583  -0.516924 
H  1.10063   1.95982    2.72154   -0.236082    0.0933304   0.376359 
H -2.02261   0.382232  -2.41723    0.461609    0.0743402  -0.209767 
H -4.26702  -0.361016  -2.60921    0.00443981 -0.524      -0.296101 
36
Energy=-233.040872521 Properties=species:S:1:pos:R:3:forces:R:3
C -2.26806  -3.02318   -4.45465   0.776492  -0.234182  -0.759189 
N -1.64752  -1.69032   -4.52131  -0.552194  -1.95071   -2.10825  
C -1.25216  -1.13895   -5.80025  -0.341519  -0.379684   0.249184 
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C -0.530505 -1.46401   -2.35483   0.334782  -0.388729  -1.4136   
C -0.4214   -0.815314  -1.16049  -0.790596   0.235209   0.480827 
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C -1.2715    0.896453   0.424074 -0.232282   0.492908   1.15027  
C -0.706408  0.354177   1.52997  -0.311859   0.831889  -0.150892 
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C -1.22124   2.1983     3.12422   0.435677  -0.496113   0.339376 
C -1.23173   2.63773    4.42285   0.17616   -0.469514  -0.203687 
C -0.709278  1.85681    5.45081  -0.515386   0.884452   0.680945 
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C -2.04653   0.794734  -1.8863   -0.150647  -0.0408994  0.478452 
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H -1.69814   3.55845    4.6098   -0.318057   1.05448    0.551903 
H  0.182236  0.0138867  5.96523   0.305099  -0.412431   0.688956 
H  0.244053 -0.797359   3.54856  -0.208075   0.193247   0.79754  
H -2.60587   1.6862    -1.67635  -0.294986   0.230712   0.0292156
H -3.01146   0.442823  -3.75596   0.388717   0.0510115 -0.0792191
36
Energy=-231.458850148 Properties=species:S:1:pos:R:3:forces:R:3
C -6.43141  -1.97557     0.61177   -0.00993017  0.763153  -0.176705  
N -5.72359  -0.959442    1.40888   -1.77521    -0.571189  -0.937188  
C -6.3344   -0.270936    2.52707    0.318492   -0.338497  -0.489145  
C -4.47953  -0.635802    0.981533   3.13772     0.185684   0.309004  
C -4.19496  -0.00762028 -0.249411  -1.42671     0.291322   1.05781   
C -2.91533   0.218593   -0.662367   2.14738    -0.630844  -0.127037  
C -1.81257  -0.207617    0.105713  -0.55982    -1.65747    2.02565   
C -0.351624 -0.440385   -0.0276527  0.318668    2.35623   -2.9389    
C  0.286912  0.72782    -0.280584   0.548452    0.592102  -2.20177   
C  1.52655   0.999441   -1.05846    0.0936718  -0.939205   2.55294   
C  2.06821   2.2451     -1.41671   -0.507046   -0.853683   0.145188  
C  3.40121   2.31694    -1.72912   -0.27571    -0.595767  -0.0214801 
C  4.20928   1.18308    -1.69901    0.774725    0.956223  -0.191533  
N  5.63068   1.34406    -1.98462    0.191492   -1.1368     0.578322  
O  6.04116   2.43758    -2.28524   -0.155208    0.481404  -0.207992  
O  6.36402   0.364969   -1.8552    -0.833572    0.466423  -0.122042  
C  3.68084  -0.0314601  -1.32815    0.0520518  -0.543442  -0.0935012 
C  2.36502  -0.120686   -0.983995  -0.59982    -0.159186  -0.727358  
C -2.08864  -0.704863    1.39285   -0.66083    -0.306004  -0.0930445 
C -3.35061  -1.0034      1.81553   -1.64989     0.508429  -0.839144  
H -7.35808  -2.13076     1.10315   -1.06884    -0.143511   0.244466  
H -5.89812  -2.89817     0.684258   0.65356    -0.756956   0.0794354 
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H -6.34227   0.827125    2.42233    0.173954   -0.358167  -0.0461478 
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H -5.04116   0.435793   -0.808395   0.598131   -0.603503   0.184621  
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H -0.252403  1.63652    -0.184865  -0.745555    0.588353   0.415058  
H  1.47558   3.13378    -1.47213   -0.311486    0.187774   0.157168  
H  3.79071   3.26857    -1.93625    0.711139    0.890875  -0.401242  
H  4.30422  -0.884728   -1.28556    0.607968   -0.641407   0.00801579
H  1.81773  -1.03856    -0.741496   1.15202     0.251886  -0.021182  
H -1.246    -0.945466    2.01232    0.153949   -0.231872   0.25566   
H -3.5115   -1.58001     2.71956   -0.125146    0.376035  -0.00857823
36
Energy=-231.846792125 Properties=species:S:1:pos:R:3:forces:R:3
C -4.58976  -3.67704  -2.64085   0.766007  -0.775402   0.20312  
N -3.19122  -3.30471  -2.91076  -1.26096   -1.5626     0.139063 
C -2.4315   -3.89557  -3.99304  -0.366444   0.377404   0.271582 
C -2.61528  -2.43289  -2.04863   1.27519    2.67008    0.798112 
C -2.36429  -2.70287  -0.686668  0.151475  -1.20402   -1.37633  
C -1.85713  -1.75547   0.152611  0.0511868  2.20055    0.662173 
C -1.6013   -0.443187 -0.294765 -1.29424    0.669487  -1.89437  
C -1.40159   0.949965  0.230292  1.48834   -1.60682    3.20396  
C -0.159291  1.07106   0.757959 -0.52776    0.651916  -0.188863 
C  0.3673    2.10721   1.60719  -0.789799   0.755517   0.046818 
C -0.258261  3.36385   1.66133   0.663828  -0.437358   0.27503  
C  0.190601  4.2828    2.5744    0.179318  -0.494489   0.209933 
C  1.24726   3.98764   3.43222  -0.762274   0.884175   0.23059  
N  1.6143    4.9927    4.42394   1.57504   -0.0573646  0.154658 
O  0.779435  5.39758   5.19447  -0.541557  -0.0500954 -0.265458 
O  2.79223   5.34464   4.46594  -0.871274  -0.507669  -0.324815 
C  1.84454   2.74931   3.39098   0.296892   0.0430696  0.184062 
C  1.39478   1.80955   2.51215  -0.237675  -0.731012  -1.55534  
C -1.71583  -0.209443 -1.67768  -0.363755  -0.423208  -0.101082 
C -2.27738  -1.10865  -2.53583  -0.388437  -1.88515    0.346273 
H -5.09535  -3.60173  -3.56981  -0.66133   -0.185508  -1.00372  
H -5.03318  -2.94595  -2.00075  -0.018301   0.652142   0.498938 
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H -2.44829  -3.75276  -0.346385 -0.264611   0.819889  -0.119939 
H -1.77396  -1.9684    1.19601   0.167755  -0.106672   0.500737 
H -2.19658   1.63374   0.566685  0.281867  -0.638452  -0.769305 
H  0.556748  0.313718  0.559241  0.355597  -0.763891  -0.208175 
H -1.05803   3.63526   1.00503  -0.172195  -0.0867747 -0.228676 
H -0.332021  5.1904    2.63225  -0.291598   1.18034    0.225783 
H  2.63178   2.52312   4.05999   0.653751  -0.142305   0.531934 
H  1.83246   0.820011  2.33873   0.0805585  0.468871   0.680285 
H -1.43488   0.764058 -2.03126  -0.0694033  0.298543  -0.245647 
H -2.54654  -0.819179 -3.54549   0.289955  -0.274418   0.0560972
36
Energy=-231.734086516 Properties=species:S:1:pos:R:3:forces:R:3
C -0.208054  -0.844456  -5.50433  -0.687519   0.116035  -0.265672 
N -1.19507    0.0476795 -4.87247   0.785669  -0.836079  -1.50444  
C -2.13622    0.857596  -5.61796   0.261515  -0.627283   0.354645 
C -1.1447     0.0986024 -3.51972  -1.19812   -0.540872   3.01223  
C -0.0744186  0.64355   -2.77922  -0.69137    0.637599  -1.63987  
C -0.0425877  0.591846  -1.41706  -0.449219  -1.13189    1.93025  
C -1.06156   -0.0515748 -0.685361 -1.36986   -1.67613   -1.42637  
C -1.32593   -0.626216   0.66906   2.81548    2.56249    1.13062  
C -1.43682    0.369776   1.58126   0.673639  -2.20335   -0.0542157
C -1.32778    0.147027   3.0023   -0.266042   0.423474   0.417519 
C -0.560454  -0.838008   3.64598  -0.743964   0.597482  -0.412042 
C -0.519339  -0.847975   5.01633  -0.383225   0.434206  -0.0588233
C -1.2238     0.092327   5.76405   0.625267  -0.376918   0.635202 
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C -1.95788    1.06812    5.13092  -0.0891176  0.398713   0.142257 
C -1.98861    1.11583    3.76909  -0.290286  -0.333965  -0.91713  
C -2.19495   -0.46991   -1.40689   0.263589  -0.0833377 -0.579894 
C -2.23721   -0.492555  -2.76999   1.26477    0.860146  -1.17085  
H  0.744818  -0.391879  -5.39726   1.26843    0.21872    0.23729  
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H -3.13389    0.455793  -5.50436  -0.640825   0.166473   0.294784 
H  0.672231   1.25125   -3.32543  -0.312046  -0.699375   0.392756 
H  0.829385   0.926783  -0.898977  0.365731   0.265198   0.299188 
H -1.06322   -1.63975    1.01031  -0.524775   0.546667  -0.786394 
H -1.52512    1.36991    1.23819  -0.253115   0.586322  -0.0755984
H -0.0232836 -1.58976    3.10714   0.163466  -0.0761976 -0.282661 
H  0.106956  -1.55764    5.46837   0.499763  -0.763684   0.815247 
H -2.47275    1.79299    5.70358  -0.419421   0.54382    0.533174 
H -2.58949    1.7972     3.15631   0.210115   0.0670649  0.837626 
H -3.00926   -0.878161  -0.839526 -0.280817  -0.266597   0.0381848
H -3.0305    -1.01558   -3.29227   0.0281479  0.386058  -0.0348385
36
Energy=-231.579913654 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0983233 -4.96266   2.43607     0.0809747 -0.996825   -0.561863 
N -0.913662  -4.6258    1.25802     0.211045  -2.34902     1.14283  
C -1.75406   -5.63159   0.643       0.232786   0.230773    0.693001 
C -0.81761   -3.36437   0.773649   -1.05815    2.55068    -0.369355 
C  0.342746  -2.82066   0.183081   -0.516982  -1.66669    -0.304398 
C  0.405432  -1.51698  -0.211479   -0.370608   1.98581     0.614495 
C -0.676815  -0.637312 -0.00508929 -1.16039    1.12346     2.36423  
C -0.882306   0.877087  0.357209    2.30018   -1.04364    -3.38868  
C -1.72897    1.52954  -0.475781    0.265419   0.0463142   0.728867 
C -1.78295    2.93435  -0.783456    0.595489   0.316211    0.833397 
C -1.15681    3.87221   0.0542704  -0.485302  -0.079721   -0.670879 
C -1.12494    5.18562  -0.337632   -0.14242   -0.243279   -0.501702 
C -1.70238    5.59244  -1.53787     0.843216   0.467554    0.540656 
N -1.55308    6.99263  -1.91977    -1.44186    0.80718    -0.353911 
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C -2.29686    4.66886  -2.36581    -0.0772226  0.226895   -0.236874 
C -2.31347    3.35298  -2.01087    -0.507789  -1.42198     0.916269 
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C -1.96422   -2.48652   0.91433     1.27395   -1.32122    -0.361862 
H -0.41906   -4.3377    3.23031    -0.451101   0.507416    1.05057  
H  0.919389  -4.70127   2.24428     0.94746    0.228022   -0.271663 
H -0.0416221 -6.02529   2.82747    -0.731521   1.01035    -1.01634  
H -2.41808   -6.13301   1.36717     0.305279   0.107768   -0.165665 
H -2.34639   -5.18186  -0.11978    -0.620146   0.549166   -0.414126 
H -1.1329    -6.34677   0.121093    0.256508  -0.644263    0.0423149
H  1.15581   -3.51955  -0.091874   -0.416665   0.576491    0.458485 
H  1.33208   -1.11858  -0.562953    0.405645   0.183739   -0.277626 
H -0.0204043  1.41812   0.778079   -0.607544  -0.496197    0.0855394
H -2.45659    0.969134 -1.00708    -0.345247  -0.623489   -0.520919 
H -0.721273   3.60209   0.993088    0.0523154 -0.21481     0.188467 
H -0.600944   5.8534    0.278577    0.400409   1.01933     0.562371 
H -2.71405    4.98016  -3.28642    -0.355383   0.260405   -0.729507 
H -2.81515    2.54113  -2.54942     0.227291   0.736804   -0.311164 
H -2.72967   -0.554458  0.523564   -0.276431   0.00791089  0.27405  
H -2.84129   -2.82523   1.45439     0.0901396 -0.158274   -0.341858 
36
Energy=-231.875309375 Properties=species:S:1:pos:R:3:forces:R:3
C  1.40704    0.25735     4.96818    0.61209   -0.993354   0.145327 
N  0.494985  -0.782687    4.46541    1.65471   -0.0662508  1.70595  
C  0.198542  -1.94687     5.2735     0.0882967  0.823528   0.113102 
C -0.0100481 -0.617712    3.21931   -2.18064    0.548554  -1.71894  
C  0.758063  -0.637974    2.03592    0.368693  -0.858356   1.29662  
C  0.205614  -0.383279    0.815631  -1.17868    0.886339  -0.940281 
C -1.15624   -0.0423993   0.68586   -1.10698   -0.377094   2.06796  
C -1.9938     0.416957   -0.393765   1.64868    0.0211668 -2.60545  
C -1.6151    -0.0558722  -1.60596    1.22184    1.55246   -1.47022  
C -1.86783    0.50119    -2.9626    -1.62238   -1.30012    1.25423  
C -1.26318    0.153611   -4.18202   -0.302909   0.298655   1.10164  
C -1.9184     0.451143   -5.34899   -0.457725   0.299597   0.438279 
C -3.15654    1.08861    -5.33646    0.45926   -0.656874  -0.870307 
N -3.82243    1.29726    -6.61771   -0.587812   1.47911   -0.161124 
O -4.27761    0.351764   -7.21227    0.316375  -0.450935   0.167788 
O -3.94335    2.45701    -7.00951    0.33687   -0.869109   0.614539 
C -3.75563    1.40945    -4.14061   -0.298936   0.444267  -0.0694582
C -3.13657    1.09577    -2.96751    0.724752   0.589646   0.374366 
C -1.95332   -0.158742    1.83969    0.371024   0.340487   0.405999 
C -1.42938   -0.348495    3.08461    1.73354   -0.421248   0.373899 
H  0.805493   0.976892    5.46281   -0.534914   0.834456   0.852634 
H  1.85833    0.763572    4.143      0.25777    0.232714  -0.796291 
H  2.27902    0.00351157  5.647     -1.20759   -0.544418  -0.634539 
H -0.285931  -1.69103     6.23089    0.246258  -0.0264924 -0.195229 
H -0.435035  -2.60678     4.72756   -0.733177  -0.291229  -0.456051 
H  1.10782   -2.51028     5.43316    0.458063  -0.0895567  0.45178  
H  1.79649   -1.01517     2.10306   -0.598454   0.621122  -0.0300054
H  0.83773   -0.311196   -0.0423705  0.27299   -0.12065   -0.429613 
H -2.71435    1.2482     -0.343106   0.48378   -0.782805   0.708715 
H -0.803757  -0.737603   -1.65824    0.482902  -0.790824   0.333547 
H -0.304085  -0.317092   -4.23313    0.253073  -0.226495   0.174365 
H -1.47122    0.12853    -6.24127    0.335705  -0.131935  -1.1496   
H -4.70603    1.87334    -4.13685   -0.791378   0.388733  -0.053006 
H -3.47884    1.36152    -1.96101   -0.575918  -0.0928034 -1.03954  
H -3.00614    0.0132137   1.72283   -0.296945   0.118009   0.114172 
H -2.04154   -0.219512    3.9702     0.147766  -0.388284  -0.0752466
36
Energy=-231.718746333 Properties=species:S:1:pos:R:3:forces:R:3
C -6.35778   -1.95687    1.03609   -0.00148471  0.216631   -0.0990153
N -5.8798    -0.563519   1.03864   -0.746331   -1.29805    -0.47209  
C -6.69313    0.543464   1.49644    0.165278   -1.05547     0.277663 
C -4.63275   -0.382573   0.541479   2.96759     0.857137    0.465475 
C -4.2671    -0.60803   -0.802503  -1.53561     0.76033     0.427651 
C -2.97673   -0.488139  -1.22645    2.00223    -0.582305    0.425577 
C -1.93717   -0.175503  -0.326868   1.1527     -1.3925      2.14637  
C -0.426128  -0.541384  -0.125026  -1.17748     1.52915    -3.69945  
C  0.38244    0.541769  -0.0280588  0.0566653  -0.51745     0.265701 
C  1.78773    0.665955  -0.317563   0.109798   -1.28186     0.0314847
C  2.61296   -0.470223  -0.278932   0.188581    0.747972   -0.158155 
C  3.91483   -0.351445  -0.692084  -0.344712    0.337352   -0.0815685
C  4.41952    0.867313  -1.13866    0.81186    -0.874778   -0.56618  
N  5.78325    0.913123  -1.65584    0.229849   -0.944486    0.907408 
O  6.23577    1.97189   -2.01485   -0.188421    0.548575   -0.273685 
O  6.44536   -0.123129  -1.62518   -0.772266    0.542122   -0.0843099
C  3.60374    1.97333   -1.19468   -0.113808    0.322489   -0.100642 
C  2.29788    1.8713    -0.817707  -1.25386    -0.0168129   1.10132  
C -2.31456    0.187112   0.979379  -0.361275    0.040211    0.0373036
C -3.5813     0.0199497  1.45666   -1.45654    -0.207693   -1.1253   
H -7.37555   -1.91812    0.741307  -1.1903     -0.245519   -0.521052 
H -6.3537    -2.30375    2.04629    0.0774026  -0.378326    1.0353   
H -5.8564    -2.79164    0.455282  -0.00734138  1.76043     0.205644 
H -6.65207    0.688272   2.58919   -0.135236   -0.124242   -0.199856 
H -6.377      1.43913    1.01395    0.571901    0.668393   -0.265374 
H -7.70997    0.395233   1.15914   -0.470644   -0.234078    0.218119 
H -5.08033   -0.739204  -1.5418     0.615006   -0.224917    0.545552 
H -2.72519   -0.762441  -2.22766    0.126395   -0.0162804  -0.509771 
H -0.0462138 -1.45283   -0.612534  -0.390538    0.348156    0.575967 
H -0.0345967  1.46448    0.288876  -0.62338     0.713555    0.0127154
H  2.2681    -1.41785    0.07758   -0.251985   -0.153487    0.105004 
H  4.49098   -1.22782   -0.707321   0.98497    -0.745597   -0.0145575
H  3.98645    2.89076   -1.55568    0.369696    0.713095   -0.286215 
H  1.57467    2.69195   -0.75191    0.680288   -0.00691708 -0.441148 
H -1.53282    0.511836   1.639      0.0592403  -0.0592812   0.376941 
H -3.79058    0.103784   2.51723   -0.148237    0.25445    -0.262844 
36
Energy=-231.808150993 Properties=species:S:1:pos:R:3:forces:R:3
C  2.45996   -1.96618   -3.42981   1.03811    0.469882  -0.226368  
N  2.10255   -0.540274  -3.50172   1.80379   -1.23898   -1.31526   
C  2.65073    0.29538   -4.54926  -0.262317  -0.735264   0.111944  
C  1.28167   -0.0540873 -2.54004  -2.53605    0.982369   0.871046  
C  1.62184    0.0474199 -1.17446   1.38633    0.300043  -1.23638   
C  0.723504   0.468207  -0.238999 -0.821026  -0.366401  -0.325396  
C -0.606056   0.779733  -0.589572  1.93865   -2.01216    0.407243  
C -1.52007    0.744681   0.556337 -2.08415    1.54549   -0.268116  
C -2.15138   -0.193711   1.30284  -0.461842   0.446979  -2.66201   
C -3.40616    0.0272652  2.05591   1.43001   -0.0280125  1.04151   
C -4.63269   -0.657489   2.06795   1.16513    0.514702  -0.287375  
C -5.49769   -0.438348   3.10882   0.517703   0.378465   0.193253  
C -5.178      0.446284   4.13582  -0.750014  -0.804172   0.436073  
N -6.09177    0.576704   5.26596  -0.881522  -0.751326  -0.420949  
O -6.13274    1.62758    5.85641   0.452957   0.396826   0.15235   
O -6.84313   -0.363926   5.51857   0.857277   0.503968  -0.452229  
C -3.96779    1.09994    4.13205   0.0333036  0.45381    0.230452  
C -3.07952    0.874335   3.12316  -0.0347507  0.518306  -0.893166  
C -0.909385   0.815891  -1.96321  -0.867863   0.0354141  1.19764   
C -0.0607818  0.343386  -2.92079   1.96793   -0.406565   0.531914  
H  1.61746   -2.51428   -3.76752  -0.834389  -0.791781  -0.608231  
H  2.60512   -2.24317   -2.40852   0.130244  -0.0716835  0.920404  
H  3.37692   -2.37185   -3.95914  -0.92362    1.23342    0.191455  
H  2.46806   -0.110866  -5.5584    0.13058    0.0205792  0.319812  
H  2.22719    1.27074   -4.48417  -0.629361   0.670017   0.00484049
H  3.70734    0.443555  -4.37228   0.620739  -0.201969  -0.218206  
H  2.68618   -0.0799464 -0.898615 -0.760699  -0.271698  -0.14271   
H  0.988845   0.437449   0.795206  0.137821   0.118384   0.425303  
H -1.8707     1.78782    0.596801 -0.56091   -0.216792   0.710983  
H -1.9227    -1.21669    1.13859   0.351979  -0.799504  -0.127933  
H -4.92302   -1.32804    1.28686   0.114657  -0.21619   -0.285828  
H -6.37967   -1.00592    3.12202  -1.11903   -0.376439   0.230886  
H -3.72117    1.75355    4.92606   0.122029   0.523978   0.703063  
H -2.12131    1.38493    2.97494  -0.498993  -0.0981445  0.800048  
H -1.89565    1.13996   -2.23509  -0.411987  -0.05627   -0.142346  
H -0.403201   0.186157  -3.93749   0.239294   0.330726   0.1323    
36
Energy=-231.200910622 Properties=species:S:1:pos:R:3:forces:R:3
C -6.43204    0.939015    1.00452  -0.661708   0.210992  -0.774089 
N -5.97264    0.555655   -0.340627 -2.03056    0.979982   1.67214  
C -6.85266    0.647582   -1.48657   0.0995126  0.122708   0.577397 
C -4.70191    0.0955361  -0.433406  2.92782    0.37802   -1.03888  
C -4.25065   -1.12343     0.115515 -1.71272   -0.0370308 -0.86398  
C -2.93983   -1.49487     0.061367  1.03479    0.579753   0.011292 
C -1.96371   -0.652544   -0.509047  0.493356   1.41631    2.93026  
C -0.550334  -0.664512    0.150079 -0.616068  -1.05169   -3.48946  
C  0.393989   0.279466    0.381517 -2.20708   -1.52815   -2.33018  
C  1.8178    -0.00668647  0.224782  0.700857   0.517343   1.1974   
C  2.6393    -0.0981954  -0.911077 -1.18003   -0.052849   0.996967 
C  3.99429   -0.210609   -0.735016  0.0650026  0.0852691  0.796981 
C  4.55422   -0.238684    0.53982   0.317809   0.405922  -0.63129  
N  6.00595   -0.286575    0.676463  0.917267   0.876996  -0.490641 
O  6.52776   -1.36423     0.821452 -0.245667  -0.339426   0.200193 
O  6.64534    0.758592    0.567144 -1.11956   -0.784347   0.169134 
C  3.74939   -0.128397    1.64977   0.366667  -0.0805798  0.315488 
C  2.40246    0.0148833   1.49795  -0.809459  -0.503765  -0.350037 
C -2.42736    0.494008   -1.18035   0.810307  -0.0384306  0.427877 
C -3.71681    0.930346   -1.09507  -1.36437   -1.30684    0.529397 
H -5.72737    0.576928    1.70921   0.802156  -0.142768   0.584606 
H -7.34256    0.415354    1.19839  -0.959284  -0.458777   0.22796  
H -6.67064    2.01541     1.26913   0.649635  -0.682106  -0.978964 
H -7.89078    0.889302   -1.2026    0.579068  -0.246036   0.0498803
H -6.4868     1.40116    -2.14477   0.0998633  1.00167   -0.706408 
H -6.80735   -0.265683   -2.06415  -0.246741  -0.548559   0.0367407
H -5.01454   -1.84593     0.461328  0.531613   0.634393   0.106148 
H -2.62218   -2.37661     0.573769  0.160605  -0.428269   0.185092 
H -0.234917  -1.68272    -0.126497  0.639006   0.218761   0.806603 
H  0.0913406  1.29126     0.483748 -0.0528798  0.733961   0.208467 
H  2.24508   -0.101762   -1.90537  -0.294249   0.0711783 -0.209799 
H  4.58741   -0.21867    -1.60009   0.87878   -0.162465  -0.799418 
H  4.18225   -0.127913    2.61471   0.390812  -0.0267852  0.788819 
H  1.65731    0.0409486   2.301     0.868634   0.164222   0.0591353
H -1.69424    1.08804    -1.69154   0.259634   0.359166  -0.0055847
H -3.99179    1.92074    -1.44025  -0.0928189 -0.337773  -0.209246 
36
Energy=-231.845033897 Properties=species:S:1:pos:R:3:forces:R:3
C  2.80033   2.4792    3.13188   0.156531   -0.954924   0.0700571
N  1.68052   1.62852   3.5684    2.0424      1.10367    0.410966 
C  1.50613   1.27866   4.96239   0.469191    0.422061  -0.508068 
C  0.87623   1.14738   2.5903   -2.69953    -0.307432  -1.34824  
C  1.28883   0.244672  1.58746   0.608999    0.0397244  1.6605   
C  0.45526  -0.140475  0.579494 -1.55955     0.482529  -1.3214   
C -0.848907  0.383393  0.4682   -0.304603    1.7263     1.80182  
C -1.93447   0.402058 -0.511601  0.765191   -2.9718    -2.80855  
C -2.17638  -0.837855 -1.00201   0.4061      0.21766   -0.316874 
C -2.90194  -1.40405  -2.1416   -1.65107     1.80624   -0.0503772
C -4.23853  -1.79338  -1.95355   0.801162   -0.0910603 -0.522647 
C -5.02447  -2.00038  -3.05769   0.489924   -0.0995356 -0.281452 
C -4.51632  -1.8348   -4.34372  -1.19618     0.15564    0.0208018
N -5.43257  -1.97655  -5.47054  -0.262078   -1.33222    0.125772 
O -5.28169  -1.28396  -6.44635   0.337368    0.448443  -0.0209718
O -6.28129  -2.86442  -5.40336   0.61333     0.78352    0.406174 
C -3.21311  -1.43378  -4.52461   0.109999   -0.0509775 -0.308931 
C -2.42222  -1.19273  -3.44101   0.975685   -0.388885   1.40761  
C -1.31112   1.17079   1.53898   0.568553    0.327461   0.0960579
C -0.491571  1.62748   2.529     1.77824    -0.558149   0.326804 
H  3.04749   3.08057   3.96945   0.504299    0.525262   0.851431 
H  2.45416   3.14978   2.37601  -0.481281    0.401001  -0.668451 
H  3.76327   2.0574    2.70712  -1.02126    -0.393992   0.64318  
H  1.78552   2.10033   5.64325   0.00610888 -0.300805  -0.365083 
H  0.489301  1.01249   5.13606  -0.948416    0.0523519  0.0480752
H  2.06575   0.379893  5.18319   0.595685   -0.263675   0.367366 
H  2.26276  -0.263739  1.72204  -0.536091    0.607171  -0.322296 
H  0.83521  -0.746871 -0.21351   0.118912   -0.421371  -0.329423 
H -2.31957   1.27884  -1.05535   0.242412   -0.367759   0.95274  
H -1.66909  -1.66528  -0.573299  0.646262   -0.482922   0.984167 
H -4.65881  -1.9515   -0.982782  0.0428748   0.138825   0.341831 
H -6.03278  -2.23357  -2.887    -1.15866    -0.391173  -0.170598 
H -2.8392   -1.28811  -5.50311   0.256134    0.105335  -0.813358 
H -1.35626  -0.939253 -3.45824  -0.554205    0.145864  -0.571134 
H -2.33312   1.49559   1.49809  -0.243806    0.250546   0.0512099
H -0.824532  2.39986   3.21325   0.0813752  -0.362917   0.161302 
36
Energy=-232.819110746 Properties=species:S:1:pos:R:3:forces:R:3
C  1.33454  -1.06247   5.13245  -1.14648    0.373518   -0.452786 
N  0.77957  -1.88239   4.05264  -0.0755174 -0.955814    4.07518  
C  1.4897   -3.1157    4.01503   1.3614    -0.939024   -1.41133  
C  0.322498 -1.28379   2.92992  -0.22881    0.829984   -2.68003  
C -1.05791  -1.20641   2.66892   1.50604   -0.0158152  -0.541846 
C -1.50051  -0.642242  1.49899   0.180172  -0.158399   -0.743294 
C -0.604242 -0.264595  0.479748 -0.245999   0.265228   -0.281677 
C -1.0245    0.247842 -0.811249 -1.39606   -0.0990796   0.370016 
C -2.31761   0.554305 -1.09219   0.644763   0.0994629  -0.126407 
C -2.84092   1.09576  -2.31889  -0.0965692  0.499434   -0.593019 
C -2.16145   1.0827   -3.54853   1.10474   -0.589325    0.174342 
C -2.73028   1.53317  -4.7095   -0.623169   0.0418243   0.110064 
C -4.00697   2.08406  -4.69351  -0.179881  -0.323392    1.24093  
N -4.56314   2.48191  -5.92089  -1.03967    0.566394   -0.443113 
O -3.9915    2.19311  -6.95505   0.207778  -0.0755457   0.0659888
O -5.61882   3.10335  -5.89785   0.229373  -0.150812    0.15179  
C -4.70348   2.18704  -3.45311   0.169923   0.658067   -1.5348   
C -4.11203   1.72834  -2.32587   0.398768  -0.527664    1.27763  
C  0.770994 -0.316298  0.732157 -0.371305   0.342799    0.709433 
C  1.21837  -0.766862  1.94038  -0.672822   0.128869    1.57816  
H  1.90875  -0.241927  4.76751   0.763035   0.680494   -0.42961  
H  1.91503  -1.61865   5.83691   0.249449  -0.465709    0.127494 
H  0.499016 -0.628361  5.65846  -0.427653   0.279087    0.445795 
H  2.44057  -2.88395   3.55742   1.3506    -0.0853831  -0.192733 
H  1.76483  -3.65988   4.9498   -1.05769    0.752001   -0.444131 
H  1.0862   -3.79678   3.27074  -0.717041  -0.311462    0.281107 
H -1.76051  -1.64869   3.31344  -0.508421  -0.209564    0.916932 
H -2.57081  -0.59014   1.36474   0.0650645  0.0828181  -0.212561 
H -0.277776  0.370457 -1.56094   0.42735    0.0905941  -0.248362 
H -3.053     0.444152 -0.319059 -0.176569   0.0220227   0.202872 
H -1.1351    0.684827 -3.65171  -0.718431   0.102689    0.384423 
H -2.26758   1.42729  -5.66768   0.401758   0.0461524  -0.206841 
H -5.65894   2.69448  -3.39334   0.0817201 -0.151631   -0.252053 
H -4.63025   1.86463  -1.36863   0.202568  -0.21408    -0.401167 
H  1.50099   0.167439  0.123513  0.0566639 -0.00471378 -0.781057 
H  2.22226  -0.523603  2.25188   0.280922  -0.584026   -0.135322 
36
Energy=-232.206946731 Properties=species:S:1:pos:R:3:forces:R:3
C -2.7615    0.192855  -5.66722   0.370026   0.838735   0.704558 
N -1.56986   0.128117  -4.8174    0.362165   0.558713  -2.49793  
C -0.549241 -0.696223  -5.38107   0.23704   -0.734188  -1.54663  
C -1.72176   0.106359  -3.47419  -0.248318  -0.611746   3.13904  
C -1.39065   1.23093   -2.69615  -0.416907  -1.64894   -0.216034 
C -1.50146   1.17182   -1.32973   0.443683  -0.66586    0.912346 
C -1.80231  -0.0350124 -0.668043  1.1512    -0.25565    0.585405 
C -1.57575  -0.322472   0.768378  0.148512   1.63992    0.169231 
C -0.647525  0.244699   1.58182  -0.918307  -0.579454  -1.22455  
C -0.588799  0.154233   3.018    -0.218427  -0.0534936  1.3765   
C -0.842915 -0.992882   3.78834  -0.264561  -0.691169  -1.23417  
C -0.706713 -1.01071    5.1505    0.442442   0.762961   0.669365 
C -0.36104   0.150573   5.83283   0.266795   0.801158  -1.84039  
N -0.173702  0.0657571  7.22276  -0.163944   0.415009   2.09439  
O  0.911158 -0.26163    7.66499  -0.148382  -0.0104527 -0.506422 
O -1.12882   0.335509   7.94119   0.326288  -0.10944   -0.589151 
C -0.168238  1.35715    5.09709  -0.420523  -0.862856   1.74035  
C -0.307678  1.33707    3.75133   0.0112162 -0.0181026 -1.62817  
C -2.15388  -1.15599   -1.42795  -0.664972   0.819001  -0.313293 
C -2.1604   -1.07213   -2.79026  -0.468305   1.43115   -1.10149  
H -3.65465  -0.0771303 -5.15189  -0.677697  -0.454145   0.574732 
H -2.67597  -0.387575  -6.56073   0.0147996 -0.411136  -0.388867 
H -2.88466   1.22587   -5.95174  -0.138674   0.605214  -0.317268 
H -0.907283 -0.813786  -6.39362   0.527178  -0.0416923 -0.827995 
H  0.497724 -0.330024  -5.50516  -0.798558   0.156482   0.879542 
H -0.564683 -1.73316   -5.05678   0.399797  -0.255291   0.869046 
H -0.977517  2.09339   -3.1322    0.0546539  0.842644  -0.652081 
H -1.25532   2.07285   -0.787648 -0.0432467 -0.145299   0.345071 
H -2.36135  -0.905684   1.18954  -0.261839  -0.53473    0.401553 
H  0.124681  0.845594   1.14217   0.108925   0.376678  -0.189723 
H -1.145    -1.95434    3.33372   0.306888   0.763879  -0.0578262
H -0.789074 -1.90202    5.73548  -0.260734  -0.420223  -0.0159198
H  0.010123  2.29615    5.60741   0.092832  -0.233586   0.0728971
H -0.215145  2.28098    3.20006   0.0924962 -0.470932   0.176342 
H -2.62182  -2.02267   -1.019     0.244549  -0.424534   0.645575 
H -2.71296  -1.80434   -3.35818   0.511911  -0.378627  -0.208039 
36
Energy=-232.144816089 Properties=species:S:1:pos:R:3:forces:R:3
C -2.89737    4.305     -3.35596   0.0223322 -1.04408      1.40491  
N -1.61521    3.60511   -3.24055  -1.41584    2.19766     -1.49474  
C -1.05924    3.47897   -4.55446   1.93519    0.701835    -0.879849 
C -1.48026    2.57076   -2.38051   0.112101  -2.70232      1.37579  
C -0.752474   2.72103   -1.18577  -0.585056  -0.924579    -1.29318  
C -0.581705   1.64544   -0.351014  0.221902  -1.12008      0.11501  
C -0.993985   0.351401  -0.725541 -1.01408   -0.187592     0.511362 
C -0.963041  -0.859288   0.101881  0.78615    0.586379     1.73401  
C -1.1245    -0.875637   1.45045   0.68021    1.0378       0.0517986
C -0.816074  -1.88672    2.44791  -0.282968  -1.85051     -0.738307 
C -0.356696  -1.7867     3.77186  -0.144482   1.77389     -0.322686 
C -0.281888  -2.8671     4.60941  -0.201928  -0.945571    -0.297118 
C -0.611244  -4.13539    4.144    -0.572932   0.62395     -1.49795  
N -0.579315  -5.20422    5.05551   0.491111  -1.31765      0.847105 
O -1.57371   -5.8836     5.22665  -0.0583416  0.238113    -0.368729 
O  0.475011  -5.41162    5.6442   -0.343904   0.397066    -0.222686 
C -1.0097    -4.29425    2.78373   0.554998  -0.841979     1.49613  
C -1.07579   -3.20374    1.9854    0.0908781  0.626551    -0.697076 
C -1.73662    0.189384  -1.90023  -0.145904   0.829518     0.179216 
C -2.01278    1.27597   -2.67871  -0.111548   1.60426      0.313703 
H -3.50765    3.88269   -4.12108  -0.542728  -0.332738    -0.851932 
H -2.81813    5.36052   -3.50494   0.494268   0.599781    -0.153871 
H -3.42527    4.13809   -2.43038  -0.314581   0.14331      0.536985 
H -0.0999756  3.95045   -4.39706   1.2364    -0.000496247 -0.346894 
H -0.810365   2.53095   -5.08828  -0.957645   0.18151      0.789733 
H -1.51238    4.20003   -5.22927  -0.553402  -0.434916    -0.21251  
H -0.261393   3.62138   -0.955823  0.107261   1.04176      0.181923 
H -0.0340458  1.82709    0.56187  -0.0365231 -0.355893     0.137099 
H -0.634614  -1.73877   -0.40143   0.124757  -0.50131     -0.309614 
H -1.47552    0.0129068  1.93824   0.043752   0.748209    -0.0804777
H -0.0515561 -0.823019   4.21968  -0.368119  -0.405403    -0.572804 
H -0.0403911 -2.7871     5.64801   0.316133   0.27036      0.259623 
H -1.18268   -5.27946    2.3673   -0.0823136  0.0471       0.280402 
H -1.32638   -3.34302    0.926521 -0.0423679  0.0993781    0.586046 
H -2.28656   -0.694139  -2.13325   0.201047  -0.722269     0.0776854
H -2.82048    1.21871   -3.39168   0.356172  -0.0610407   -0.538126 
36
Energy=-232.291699479 Properties=species:S:1:pos:R:3:forces:R:3
C  3.22235  -3.48704  -1.7381   -0.744289   1.4106     -0.360408 
N  1.91525  -3.56148  -1.07878   2.42104   -2.18245    -0.834003 
C  1.25953  -4.75584  -1.51897  -1.1306    -1.49953     1.27324  
C  1.18559  -2.43781  -0.897912 -1.93552    2.27906    -0.180135 
C  1.07986  -1.84785   0.37504  -0.38183   -0.181898   -1.58547  
C  0.29198  -0.738007  0.549363 -1.02415    0.232821   -0.166988 
C -0.533028 -0.252368 -0.484218 -1.03164   -0.231452    0.44095  
C -1.6403    0.699815 -0.301444  0.559663   0.770252    1.70722  
C -2.27082   0.964794  0.872102  1.20901   -0.396924   -0.39598  
C -3.14711   2.03765   1.2859   -1.21064    1.0209     -0.598162 
C -2.82419   3.39799   1.14775   1.17123   -0.163802   -0.608173 
C -3.73975   4.39641   1.34583  -0.719007  -0.187422    0.175621 
C -5.03185   4.0874    1.75648   0.0747694 -1.50365    -0.0837322
N -5.95732   5.13578   1.8934   -0.453796   0.96345     0.117635 
O -7.08373   4.90264   2.28902   0.0547534 -0.317304   -0.0132414
O -5.5731    6.26505   1.61357  -0.0873165 -0.288373    0.0435096
C -5.38111   2.72319   1.98285  -0.300973   1.63927     0.467453 
C -4.45177   1.76221   1.77367   1.01989   -1.24936    -0.040372 
C -0.423864 -0.815188 -1.76053   0.9499     0.25241     0.298499 
C  0.446256 -1.8455   -1.97102   1.57729   -0.345699    0.758942 
H  3.37479  -4.3077   -2.40102   0.154276  -0.603728   -0.257424 
H  4.06343  -3.39531  -1.08483   0.316036  -0.00146007  0.77637  
H  3.18638  -2.60673  -2.36018   0.45957    0.658684   -0.472851 
H  0.878091 -5.1274   -0.578908 -0.953158  -0.581038    0.570346 
H  0.38793  -4.82852  -2.21226   0.837529   0.833936   -0.0934563
H  1.99716  -5.52337  -1.73676  -0.0155233  0.143714   -0.596585 
H  1.52525  -2.28828   1.21903   0.800943  -0.387519    0.609476 
H  0.268231 -0.316136  1.54322  -0.234739   0.246006   -0.0774302
H -1.82713   1.31365  -1.15173  -0.364121   0.26782    -0.488037 
H -2.05522   0.348869  1.72347   0.194319  -0.646533    0.201665 
H -1.81592   3.73788   0.847395 -0.560145  -0.618883    0.0671218
H -3.53797   5.42559   1.13728   0.328224   0.309577    0.0565436
H -6.34912   2.4583    2.39122   0.0261667  0.233172   -0.202152 
H -4.71109   0.721962  2.00616   0.122257   0.395108   -0.297454 
H -0.821257 -0.362679 -2.64068  -0.741809   0.285332   -0.11023  
H  0.759579 -2.06984  -2.97874  -0.387595  -0.5551     -0.102305 
36
Energy=-230.675501283 Properties=species:S:1:pos:R:3:forces:R:3
C  2.74206    4.36357    0.438023    0.291709  -0.526413   0.327722  
N  2.13906    3.32617    1.28083     2.50654    2.86852   -0.0245317 
C  3.19225    2.63002    1.94529    -0.473769  -2.13838    1.15566   
C  1.02836    2.70659    0.822343   -1.95129   -2.13933   -1.07657   
C -0.235026   3.00301    1.36606     1.25098   -0.885637  -1.14837   
C -1.34376    2.32572    0.924599   -1.07139   -1.67249   -0.422185  
C -1.23498    1.23504    0.0395325   1.14916   -3.52059    0.345952  
C -1.99071   -0.0938586 -0.383948   -2.22782    1.7272     1.07621   
C -2.07535   -1.4252    -0.128358    1.72869    0.474651   0.723723  
C -3.01034   -2.47961   -0.495764   -1.45237    1.03222   -1.31014   
C -3.15718   -3.7834     0.00668759  1.53348    0.446041   0.908466  
C -4.24456   -4.56481   -0.278492   -0.896477   0.387612  -0.444177  
C -5.23073   -4.10055   -1.14197     0.873583   1.58082   -0.16027   
N -6.35412   -4.91337   -1.36912    -1.51658   -0.887785   0.0031246 
O -6.59493   -5.30736   -2.49449     0.262061   0.371114  -0.00176827
O -7.04446   -5.20899   -0.401021    0.557478   0.205445  -0.239374  
C -5.08388   -2.81188   -1.73532    -0.708745  -1.71765   -0.314208  
C -3.99795   -2.06542   -1.42796     0.701869   0.594719   0.0658371 
C  0.0109508  0.941373  -0.525339    0.676492   1.61201    0.0203612 
C  1.10054    1.68749   -0.180269    0.28447    1.91657    0.23772   
H  2.61241    5.35146    0.816775   -0.490158   0.807515   0.404373  
H  2.4438     4.33299   -0.587983   -0.481873  -0.0957744 -0.667345  
H  3.80141    4.16603    0.482834    0.5048     0.237563  -0.365827  
H  2.82492    1.61886    2.04475    -0.0248169 -0.986865  -0.0329237 
H  4.22857    2.50376    1.55063    -0.837142   0.714714  -0.170125  
H  3.20559    2.92668    2.99049     0.57948    0.659527   0.228225  
H -0.339994   3.67534    2.16707     0.024068   0.902223   0.498873  
H -2.28856    2.61246    1.36213    -0.222471  -0.281693  -0.0730176 
H -2.76917    0.390352  -0.926367   -1.18959   -0.438745  -0.920101  
H -1.29233   -1.89224    0.436817    0.659321   0.217564   0.674226  
H -2.41196   -4.24347    0.681457   -0.292432   0.623759  -0.356114  
H -4.42184   -5.51256    0.183841    0.274456  -0.363585   0.157763  
H -5.78641   -2.46106   -2.48188    -0.101567  -0.171202   0.209863  
H -3.86392   -1.10108   -1.93344    -0.136438  -0.443551   0.372107  
H  0.139878   0.304015  -1.37062    -0.22306   -0.720043  -0.0794256 
H  1.96836    1.67605   -0.821164    0.439349  -0.390053   0.396269  
36
Energy=-229.939932623 Properties=species:S:1:pos:R:3:forces:R:3
C  4.0372     2.36218    -0.435912  -0.237552  0.273237   1.14886   
N  3.57695    1.1243      0.198516   3.37486   2.24301   -0.81167   
C  4.38477    0.0722646  -0.322997  -0.624141 -2.47039   -0.195698  
C  2.25837    0.980661    0.460156  -2.83264  -1.05757   -0.197379  
C  1.7774     1.04624     1.78077   -0.131576 -0.487428  -1.88059   
C  0.443413   0.845373    2.03181   -2.06378  -1.02228   -0.00708852
C -0.441485   0.431237    1.01682   -1.4948   -1.46458   -4.23533   
C -1.9054    -0.0891784   0.566065  -0.475529  0.750275   4.00159   
C -2.74597   -0.466893   -0.431808   2.13616   1.46377    0.0384572 
C -4.18004   -0.688055   -0.416912  -0.955607 -0.801673   1.61743   
C -5.21476   -0.149484   -1.19998    1.40523   0.759784  -0.881553  
C -6.50889   -0.587719   -1.11332   -0.240684 -0.69279    0.59948   
C -6.85535   -1.56178    -0.18336    1.44364  -0.0729781  0.487388  
N -8.18637   -2.01146    -0.166681  -1.07706  -1.06758    0.269487  
O -9.08829   -1.20783    -0.309542   0.307994  0.215081  -0.12753   
O -8.38442   -3.2118     -0.0213401  0.328002  0.389054   0.101963  
C -5.85036   -2.08177     0.684933  -1.81228   0.12423   -0.327477  
C -4.5809    -1.62802     0.568831   1.00602   0.365735   0.103264  
C  0.0169132  0.381489   -0.304188   2.45574   1.37075   -0.128929  
C  1.31659    0.694788   -0.57923    1.33029   1.18477    0.47365   
H  3.24835    3.04847    -0.643073  -0.838056  0.395343  -0.229577  
H  4.60573    2.19333    -1.32521    0.160805 -0.162276  -0.615359  
H  4.67688    2.85378     0.279898   0.544483  0.409883   0.282367  
H  3.68578   -0.653709   -0.712414  -0.450291 -0.768405  -0.733927  
H  5.12564    0.203675   -1.1473    -0.566037  0.650478   0.968753  
H  4.80989   -0.500108    0.496941   0.802217  0.204496   0.300547  
H  2.43224    1.16253     2.5946     0.679396  0.44465    0.616668  
H  0.129477   0.930688    3.0616    -0.333546 -0.0633543  0.0400311 
H -2.27267   -0.00468877  1.56238   -2.05782  -0.299963   0.703911  
H -2.35431   -0.566589   -1.42545    0.258691  0.125117  -0.611231  
H -5.03658    0.644133   -1.94882    0.276832 -0.554775   0.48919   
H -7.28185   -0.265557   -1.77827   -0.137322  0.421027  -0.196354  
H -6.10641   -2.77189     1.48001   -0.155155 -0.0130329 -0.258188  
H -3.82719   -1.99024     1.27886   -0.276041  0.111669  -0.456632  
H -0.628718   0.316343   -1.15051   -0.147083 -0.346743  -0.13399   
H  1.59036    0.95741    -1.58922    0.396637 -0.556522  -0.214542  
36
Energy=-230.852954832 Properties=species:S:1:pos:R:3:forces:R:3
C -7.12668  -0.359154   -0.299452   1.45598    -0.9824     -0.115903  
N -6.05646   0.439298    0.304521  -3.69333     0.528582   -0.531292  
C -6.31803   1.80253    -0.0417822  0.765828    1.66718     1.41692   
C -4.78874  -0.0297953   0.328529   2.96643    -0.59759    -0.606819  
C -4.22069  -0.5018      1.5261    -0.0732591   0.443089   -1.84444   
C -2.91536  -0.924612    1.54188    1.93437     0.252933   -0.35586   
C -2.07748  -0.765703    0.420507   1.63371     2.85432    -1.29623   
C -0.54627  -0.604929    0.0633257  0.120097   -1.17799     2.65065   
C  0.433696  0.326883   -0.0646016 -2.49206    -0.202844   -0.616298  
C  1.86628   0.161798   -0.224108   1.16169    -1.47276     0.444149  
C  2.75165   0.615789   -1.21603   -1.5565      0.750912   -0.538535  
C  4.10822   0.45751    -1.12123    0.599949   -0.299739    0.965557  
C  4.65766  -0.225737   -0.0419031 -1.88036     0.0274406   0.725248  
N  6.05794  -0.307693    0.0396845  1.957      -0.841348    0.265217  
O  6.69502   0.655083    0.422918  -0.523714    0.00997577 -0.14653   
O  6.58449  -1.36676    -0.280149  -0.517054    0.418057    0.12521   
C  3.78953  -0.770255    0.950149   1.86809    -0.099683   -0.871476  
C  2.45402  -0.591573    0.82609   -1.26744     0.0403005  -0.144201  
C -2.63254  -0.317274   -0.783017  -1.51978    -0.647403    0.25392   
C -3.9602   -0.00546675 -0.838485  -1.60516    -0.852692    0.740386  
H -7.46903   0.0727053  -1.21186   -0.355566    0.495008   -0.71673   
H -7.96195  -0.553423    0.338637  -0.410716    0.174587    0.695855  
H -6.68513  -1.30596    -0.567459  -0.0176874  -0.726556   -0.0814864 
H -5.76906   2.32994     0.724853   0.672202    0.817515    0.299963  
H -6.03156   2.32332    -0.986426  -0.251078   -1.11421    -0.00320732
H -7.33387   2.05407     0.250514  -0.378046   -0.248086   -0.56486   
H -4.74859  -0.459636    2.43395   -0.747794   -0.22258     0.689309  
H -2.54176  -1.29744     2.48407    0.359415    0.00817632 -0.036902  
H -0.287793 -1.63451     0.151842   1.28039    -0.848852   -0.427272  
H  0.156043  1.36082    -0.131983  -0.376418    0.510834    0.0339541 
H  2.40279   1.14872    -2.1197    -0.129844   -0.314019    0.714196  
H  4.79823   0.893913   -1.81178   -0.00932746  0.0960848  -0.491382  
H  4.17967  -1.38581     1.75193    0.140222    0.222059   -0.0912247 
H  1.79092  -1.06334     1.56173    0.267557    0.380868   -0.291111  
H -2.1396   -0.39604    -1.72543    0.699934    0.264119   -0.183813  
H -4.44937   0.0366546  -1.79918   -0.0777197   0.68672    -0.0649618 
36
Energy=-232.350549674 Properties=species:S:1:pos:R:3:forces:R:3
C -6.42991   2.04055    1.27351   0.91965   -0.862074   0.535257 
N -5.9575    1.04127    0.310089 -2.77231    1.81768    0.41273  
C -6.94868   0.0152292  0.191276 -0.555776  -0.953959  -1.69043  
C -4.64747   0.707765   0.291715  2.64336   -1.2696     0.374366 
C -3.80127   1.17853   -0.729053 -0.35736   -1.06766    1.15948  
C -2.48666   0.78645   -0.760531  0.516834  -0.742897   0.050429 
C -1.9903   -0.193127   0.121979  0.55997    0.397686   0.466172 
C -0.609817 -0.653318   0.167682  0.832327   0.927699  -1.2406   
C  0.430041  0.0650464 -0.329932 -0.127227   0.508521  -1.01099  
C  1.81877  -0.270681  -0.603914  0.324643  -1.48222    1.24066  
C  2.77475   0.322953  -1.4451   -1.27284    1.14637   -0.42654  
C  4.09741  -0.0296535 -1.42139   0.297818  -0.495744   0.744586 
C  4.53265  -1.05151   -0.584711 -1.40331    0.0337355  0.645546 
N  5.90878  -1.3337    -0.557467  1.20889   -1.05336    0.258963 
O  6.70541  -0.417925  -0.47735  -0.352565   0.20915   -0.174659 
O  6.25206  -2.50865   -0.610584 -0.351673   0.301245   0.116461 
C  3.58207  -1.73356    0.231087  1.57272   -0.285524  -0.89918  
C  2.2835   -1.35612    0.184606 -0.835097  -0.0256527 -0.0128699
C -2.81325  -0.655331   1.15483  -0.258565   0.765827  -0.125561 
C -4.08845  -0.18119    1.26447  -0.704452   1.40301   -0.489561 
H -7.48725   2.16916    1.23265  -0.633037   0.162064  -0.433216 
H -5.95228   2.99548    1.22291   0.498159   0.452521  -0.416491 
H -6.22075   1.61456    2.24203   0.0625439  0.137984   1.04626  
H -6.88927  -0.200908  -0.865616  0.0158503 -0.811332  -0.827866 
H -6.93798  -0.99092    0.674167  0.426075   0.957642   0.520618 
H -7.9395    0.459098   0.234911 -0.0526687 -0.0724302  0.660778 
H -4.17372   1.7598    -1.52156  -0.497558   0.818555  -0.476394 
H -1.88066   1.19823   -1.55393   0.264468  -0.192102   0.0853224
H -0.444703 -1.64277    0.526003 -0.0775721 -0.484976   0.236467 
H  0.249418  1.06711   -0.667425 -0.548194   0.441365  -0.184086 
H  2.51551   1.12689   -2.15842  -0.191771  -0.458906   0.602612 
H  4.85147   0.488622  -1.97474   0.041387   0.211121  -0.42058  
H  3.87359  -2.59311    0.822838  0.219448   0.223574  -0.02916  
H  1.55066  -1.92408    0.770939  0.475994   0.420049  -0.153555 
H -2.45266  -1.20202    1.99653   0.497839  -0.572324   0.0235085
H -4.60803  -0.28606    2.20417  -0.386009  -0.505038  -0.168468 
36
Energy=-231.185283793 Properties=species:S:1:pos:R:3:forces:R:3
C  0.718902   0.17759   -5.27643  -0.921402   -0.15022   -0.0886768
N -0.289664   1.06201   -4.68697   0.88645    -1.31622   -3.70658  
C -0.0381584  2.38879   -5.13829   0.29042     1.87613    0.994112 
C -0.739179   0.788981  -3.44153  -0.651641    0.344564   2.95683  
C -2.0356     0.279961  -3.24195   1.49137     1.17337    0.505053 
C -2.49308    0.0589614 -1.96729  -0.270079    0.380835   1.9169   
C -1.75166    0.463321  -0.839648  2.29125    -1.28409    1.46026  
C -1.72758    0.259131   0.693983 -2.4994     -1.38791   -0.150758 
C -1.27008   -0.693491   1.54732   0.480918    0.89061   -2.11075  
C -1.52507   -0.973886   2.94403  -0.925188    0.654677   1.64975  
C -1.21133   -0.088986   3.98921   0.477844    0.8733    -0.889038 
C -1.66215   -0.270989   5.26905  -0.486808   -0.807583   0.455266 
C -2.4134    -1.3959     5.59128  -0.0905883  -0.478418  -1.70822  
N -2.90686   -1.50965    6.90194  -0.195312   -0.424434   1.63302  
O -4.09907   -1.66271    7.08869   0.111096   -0.0698924 -0.436857 
O -2.09382   -1.45523    7.81692  -0.150612    0.181654  -0.551718 
C -2.69089   -2.35965    4.57712   0.127       0.454998   1.8405   
C -2.23242   -2.14545    3.3222    0.688124    0.182762  -1.71995  
C -0.453128   0.951777  -1.02099   0.198549   -0.466634  -1.46616  
C  0.0547917  1.06468   -2.28282  -0.184033   -0.672143  -1.5895   
H  0.924063  -0.685227  -4.68513   0.103437   -0.511639   0.736439 
H  1.63483    0.678391  -5.50634   0.685472    0.409526   0.0633161
H  0.299169  -0.189276  -6.19973  -0.069579   -0.211311  -0.66696  
H  0.605563   2.83126   -4.39189   1.02494     0.714996   0.475227 
H  0.480717   2.60126   -6.10331  -0.898422   -0.977281   0.533719 
H -0.917509   3.01619   -5.02102  -0.563132   -0.123002  -0.596538 
H -2.69769    0.143049  -4.04666  -0.366911   -0.358167  -0.896702 
H -3.48693   -0.353978  -1.87765  -0.00412086 -0.122297   0.362707 
H -2.47731    0.942751   1.01839  -0.506732    0.472972   1.0824   
H -0.50039   -1.36039    1.21045   0.130979   -0.562188  -0.737038 
H -0.600757   0.818996   3.83079  -0.478778   -0.614644  -0.30489  
H -1.52382    0.449956   6.04656   0.350754    0.297343   0.160226 
H -3.19291   -3.28935    4.81713  -0.0644926   0.250564   0.100589 
H -2.40027   -2.91931    2.563    -0.0349281   0.450195   0.227472 
H  0.255441   1.05124   -0.230176 -0.0496959   0.298472   0.612198 
H  1.12326    1.13731   -2.41357   0.0732523   0.631112  -0.145648 
36
Energy=-232.239289508 Properties=species:S:1:pos:R:3:forces:R:3
C -6.77796    1.17641    0.143189   -0.071625   -0.969704   -0.782278 
N -6.08436   -0.0944878 -0.0836282  -2.21119     0.978427   -1.43094  
C -6.83111   -1.2052     0.405058   -0.819515   -0.308648    1.42044  
C -4.73474   -0.104299  -0.00506865  2.99468    -0.485865    0.728297 
C -3.94908   -0.223189  -1.16621    -0.197168   -0.287623    1.67819  
C -2.58224   -0.284581  -1.06182     0.881938   -0.423336    0.515652 
C -1.94397   -0.376678   0.190736    0.359815    0.925279    0.160133 
C -0.500805  -0.365716   0.435388    0.999169   -0.0229145  -1.83438  
C  0.402505   0.270471  -0.354719   -0.337779    0.464125   -0.923674 
C  1.85313    0.251117  -0.48231     0.617728   -1.08842     1.65439  
C  2.72473    1.22239   -1.00271    -1.48016     0.801061   -0.460918 
C  4.08069    1.16837   -0.82168     0.536034   -0.794879    0.474174 
C  4.65322    0.0931443 -0.151036   -1.79678    -0.718702    0.208034 
N  6.04349    0.103484   0.0520178   1.86465    -0.0368409   0.821537 
O  6.78397   -0.2065    -0.861914   -0.472298    0.0577731  -0.0477365
O  6.45675    0.4464     1.15329    -0.50087    -0.205648   -0.447161 
C  3.81196   -0.954476   0.32762     1.77819     0.479368   -0.524499 
C  2.47569   -0.866248   0.133993   -1.05689    -0.0807408  -0.0915256
C -2.70933   -0.239253   1.35392    -0.414413    0.453839   -0.587028 
C -4.05877   -0.0593199  1.25589    -0.999353    0.710253   -1.18809  
H -6.24261    2.02862   -0.207983    0.779851    0.353805   -0.211034 
H -7.05992    1.32775    1.16308    -0.107809    0.111654    0.989654 
H -7.67893    1.12864   -0.447759   -0.575273    0.0357459  -0.190466 
H -7.36007   -0.803756   1.2573     -0.899828    0.0350734   0.73997  
H -7.63284   -1.67126   -0.215951    0.990314    0.445847   -0.280207 
H -6.22963   -1.96303    0.899585    0.44379    -0.346864   -0.665263 
H -4.38935   -0.351807  -2.11187    -0.625372    0.206012   -0.828983 
H -2.03154   -0.352338  -1.98833     0.347895    0.00710525  0.157962 
H -0.161612  -1.02345    1.20156     0.147242   -0.18653     0.589724 
H  0.0437262  0.944882  -1.10779    -0.800322    0.312392   -0.277058 
H  2.36086    2.09958   -1.56883    -0.13559    -0.590409    0.503788 
H  4.7424     1.95517   -1.11578     0.00603968  0.323438   -0.386315 
H  4.23542   -1.8479     0.770852    0.121039    0.243264    0.0402689
H  1.8428    -1.70346    0.453299    0.290652    0.4875     -0.063976 
H -2.29044   -0.0560254  2.3174      0.609851   -0.335093    0.327603 
H -4.59603    0.348639   2.09786    -0.266641   -0.549746    0.211717 
36
Energy=-232.872585588 Properties=species:S:1:pos:R:3:forces:R:3
C  5.17561   2.52614   -3.40047   -0.717518  -0.2903     0.478149  
N  5.21823   1.80848   -2.1478     2.36088    1.83495   -0.336059  
C  6.52675   1.27115   -1.84171   -0.106699  -0.724471   0.282361  
C  4.12314   1.21861   -1.57231   -0.935002  -0.328371   1.0177    
C  3.47278   1.84981   -0.504405  -0.240624  -0.784899   0.794663  
C  2.35256   1.26349    0.104248   1.15919    0.28233   -0.79397   
C  1.8728    0.0134156 -0.291128   1.09909    1.00014   -0.598536  
C  0.669936 -0.559135   0.186733  -0.521855  -1.02094    0.335066  
C -0.111577 -0.0588774  1.15109   -0.15749    0.15759    0.193185  
C -1.3148   -0.695479   1.63184   -0.993372  -0.919024   0.398758  
C -1.42532  -2.09861    1.7796     0.532829  -0.171776   0.113107  
C -2.56834  -2.73938    2.27266    0.824469   1.16535   -0.717848  
C -3.68939  -1.9562     2.52336    0.244917   0.702642   0.32643   
N -4.89435  -2.61469    2.98005    0.570642   1.24778   -0.611284  
O -4.88254  -3.80855    2.94938   -0.189715  -1.44885    0.180687  
O -5.83296  -1.92828    3.30254   -0.312619   0.305692   0.226486  
C -3.61047  -0.550338   2.4149     0.0784932 -0.695187  -0.411387  
C -2.44847   0.0585006  1.9888     0.277617  -0.112511  -0.0126292 
C  2.57031  -0.616886  -1.33019   -0.069734   1.12128    0.404707  
C  3.65085  -0.0304492 -1.96256   -1.32605    0.258947   0.0125877 
H  4.48851   2.05843   -4.07338   -0.369578  -0.574788  -0.863625  
H  6.1482    2.61957   -3.85152    0.199646  -0.0536538 -0.00662888
H  4.7544    3.48884   -3.20592   -0.110521   1.09755    0.0279193 
H  6.58416   0.326141  -2.33716    0.631121  -1.0953    -0.825117  
H  7.4341    1.85373   -2.11695   -1.11072    0.0702223  0.278987  
H  6.54278   0.979536  -0.800153   0.228972   0.439705   0.56427   
H  3.88312   2.73657   -0.0302336 -0.127072   0.0342534 -0.519499  
H  1.87848   1.84461    0.849564  -0.455454   0.238067   0.636216  
H  0.419775 -1.51702   -0.293259  -0.110917   0.405603   0.337639  
H  0.109021  0.901967   1.61223   -0.0291263 -0.164631  -0.196406  
H -0.506281 -2.66881    1.5616    -0.719211   0.121338   0.142745  
H -2.60565  -3.7993     2.40184    0.0162334 -0.288475   0.0341418 
H -4.49415   0.0365663  2.55328   -0.282787   0.109841   0.305004  
H -2.38168   1.1359     1.90295   -0.181856  -0.0743832  0.0328318 
H  2.11381  -1.49447   -1.6752    -0.0914891 -1.20964   -0.645904  
H  3.86427  -0.395305  -2.93013    0.935313  -0.636086  -0.584752  
36
Energy=-231.495733068 Properties=species:S:1:pos:R:3:forces:R:3
C  5.525    -0.575173   3.49693  -0.458252  -0.497934    0.332965 
N  4.12511  -0.671162   3.84361   0.908643  -0.255622    1.14033  
C  3.82417  -1.4853     5.00592  -0.0315483  0.585477    0.113961 
C  3.14078  -0.569079   2.89544  -1.45375    0.527012   -0.91669  
C  2.443     0.635763   2.74293  -1.25321   -0.369068    0.216599 
C  1.42796   0.76332    1.78244   1.07076   -0.558049    1.00621  
C  1.03857  -0.310225   0.979281  3.07475    1.9153     -1.28888  
C  0.490512  0.0663171 -0.37949  -2.13965   -1.36655     1.25666  
C  0.712473  0.693441  -1.54072   1.08864   -0.667635    1.91978  
C -0.294239  0.772549  -2.57387  -1.39003    0.00746804 -1.80402  
C -0.258023 -0.0404753 -3.73167   0.296451  -0.386341    0.599939 
C -1.20746   0.0284193 -4.75832   0.429052   0.674992    1.03589  
C -2.17048   1.02817   -4.68036   0.3435     0.406899    1.03196  
N -3.11967   1.17006   -5.76371   0.721364   0.272953   -0.0132721
O -3.99253   0.355119  -5.78354  -1.01841   -0.759993   -0.0742687
O -2.9417    2.03088   -6.59042   0.100288   0.267818    0.125746 
C -2.25683   1.84078   -3.52856   0.417593  -0.326063   -0.96407  
C -1.34565   1.70555   -2.50195   0.521322  -0.37082     0.153715 
C  1.72115  -1.51656    1.18493  -0.236852   1.19151    -0.0465853
C  2.74896  -1.64188    2.10103  -0.394608   0.660105   -0.853903 
H  5.96776   0.268752   3.98213   0.27587    0.976194    0.136741 
H  5.71728  -0.55142    2.43835  -0.0885206  0.0352666  -0.369826 
H  5.99134  -1.42462    3.9475    0.72012   -0.84647    -0.057485 
H  2.85046  -1.17282    5.31585  -1.04175   -0.0909778   0.131542 
H  3.83344  -2.59798    4.98862   0.361407   0.519681   -0.511364 
H  4.44782  -1.09517    5.79901   0.573427  -0.360804    0.292634 
H  2.56894   1.46012    3.43872   0.447836  -0.155586   -0.272795 
H  1.00863   1.72886    1.68333  -0.489474   0.659616   -0.32994  
H -0.484704 -0.400182  -0.174918 -0.63164    0.307963   -1.37825  
H  1.68239   1.13249   -1.76665  -0.0976093 -0.0583698   0.0629611
H  0.530345 -0.812282  -3.74051  -0.490947   0.463159   -0.281514 
H -1.16796  -0.623688  -5.60373   0.0805219 -0.215874   -0.215784 
H -2.96341   2.64372   -3.50524  -0.39232    0.0986767   0.0579702
H -1.40602   2.32591   -1.61645  -0.109441   0.0225585  -0.146304 
H  1.48267  -2.26197    0.488448 -0.022767  -1.22621    -0.638519 
H  3.41749  -2.44058    1.9278    0.309235  -1.08028     0.547859 
36
Energy=-231.428038939 Properties=species:S:1:pos:R:3:forces:R:3
C  1.22465    -2.21637  -5.13325    0.00653692 -0.790765    0.704111 
N  1.24278    -2.95034  -3.8888     1.08865    -1.04752    -0.480215 
C  0.717524   -4.30266  -3.88417   -0.271889    0.169444   -0.93509  
C  1.19313    -2.3213   -2.67217    0.466699    0.711644    1.68517  
C  2.36415    -2.16792  -1.91918   -0.350838   -0.653526    1.19507  
C  2.33792    -1.53165  -0.668747  -0.392953   -0.682952   -1.13839  
C  1.14647    -1.07331  -0.103456   1.19093     2.95918    -2.62147  
C  1.25527     0.184741  0.774703  -0.95861    -2.56985     1.62505  
C  1.45325     1.50503   0.867594  -0.276412   -1.53139    -1.45489  
C  1.40881     2.21048   2.12708   -0.306583    0.868075    1.75777  
C  0.283317    2.18985   2.98479    0.0255435  -0.823463   -0.185274 
C  0.224692    2.87423   4.20478    0.541553   -0.0862654  -1.36413  
C  1.29081     3.70519   4.53017    0.178388   -0.137786   -0.587225 
N  1.20822     4.49077   5.74321   -0.390146   -0.776288   -0.697011 
O  2.21906     4.56283   6.3752     1.2268      0.445115    0.791848 
O  0.138681    4.94215   6.07255   -0.304505    0.0876993  -0.143976 
C  2.44349     3.73148   3.71464   -0.865523    0.124149    0.229029 
C  2.4986      2.9944    2.5501    -0.359614   -0.162987   -0.293593 
C -0.0163772  -1.28137  -0.857071   1.13485     0.136614    0.15431  
C  0.00399534 -1.87178  -2.10701    0.489532    0.775216    0.634877 
H  2.01664    -1.49856  -5.16754    0.386656    0.691276    0.349984 
H  0.276412   -1.74875  -5.33395   -0.583164    0.349363   -0.221042 
H  1.46598    -2.92551  -5.89543   -0.101297   -0.453965   -0.756368 
H  0.996445   -4.65793  -4.85257    0.472881   -0.848977   -0.707791 
H  1.04828    -5.05877  -3.13763   -0.0139059   1.22738    -0.155153 
H -0.360836   -4.26564  -3.96099   -0.801191   -0.259859    0.621541 
H  3.29601    -2.64395  -2.21001   -0.20964     0.359011   -0.346162 
H  3.278      -1.39043  -0.205873   0.612798    0.308328    0.580883 
H  1.04766    -0.412912  1.67483    0.127779    1.22506     1.08913  
H  1.62958     2.11128  -0.0189267  0.166655   -0.136829    0.0990823
H -0.533771    1.5171    2.67325    0.331082    0.542719    0.327506 
H -0.629406    2.81027   4.84348   -0.271654   -0.00435933  0.140736 
H  3.23191     4.41749   3.9433     0.313477    0.0666868   0.285558 
H  3.37921     3.0107    1.92012   -0.0147244   0.134563    0.14385  
H -0.868697   -0.823205 -0.455551  -1.3138      0.386479    0.15094  
H -0.824282   -1.65598  -2.72528   -0.974365   -0.601211   -0.478657 
36
Energy=-231.011456068 Properties=species:S:1:pos:R:3:forces:R:3
C  5.43418  -2.17403    3.34838   -0.822862   0.604949   0.055207 
N  4.96239  -0.842597   3.04321    2.36578    0.403983   0.765879 
C  5.11377   0.138596   4.09682   -0.483957  -0.105007   0.177549 
C  4.02411  -0.58804    2.0772    -0.545148   0.616251  -1.4924   
C  4.42919  -0.136711   0.814655  -0.897022   0.840119  -0.0407705
C  3.48709   0.135187  -0.189156  -0.650927  -0.297636   0.216178 
C  2.11507   0.01734    0.0407719 -2.40097   -1.45896    1.48695  
C  0.671897 -0.217965  -0.564825   3.40521    1.7509    -3.13269  
C -0.253679  0.744916  -0.649475   0.699132  -0.1511     0.158243 
C -1.25525   0.773599  -1.68956   -1.64915   -0.31015   -1.05367  
C -0.945806  0.65114   -3.06509    0.609694  -0.599979   0.373931 
C -1.90718   0.681121  -4.08246    0.279737   0.252795   1.40149  
C -3.22083   0.957563  -3.72071    0.431496  -0.409337   0.706885 
N -4.19599   1.06627   -4.7848    -0.11234   -0.728958   0.834425 
O -4.73298   2.12579   -4.90914   -0.484534   1.10387   -0.229783 
O -4.45132   0.0696165 -5.41537    0.256175  -0.209357  -0.262011 
C -3.57424   1.05821   -2.35711    0.330281   0.460624  -0.900307 
C -2.61392   0.95881   -1.37203    0.41313    0.140616  -0.13519  
C  1.73579  -0.390895   1.32644    2.03808    0.0123256  0.582028 
C  2.65702  -0.698867   2.31022   -0.199214  -0.655618  -0.833562 
H  5.78593  -2.19346    4.35812    0.558549   0.0694561  0.54007  
H  6.18863  -2.54027    2.674      0.333816  -0.0401453 -0.362563 
H  4.57949  -2.81554    3.34482   -0.61304   -0.981937  -0.277044 
H  4.63825  -0.29357    4.95058   -0.148847  -0.316434   1.37559  
H  6.1356    0.456103   4.40256   -0.446435  -0.323677  -0.745755 
H  4.47783   0.989532   3.89279    0.285037   0.489648  -0.428379 
H  5.45936   0.140703   0.611317  -0.149487  -0.469298   0.103189 
H  3.88491   0.395983  -1.13343    0.0684055  0.287081  -0.899835 
H  0.698281 -1.03289   -1.30355   -0.300016   0.267929   0.401652 
H -0.271231  1.5722     0.0575111  0.115066  -0.11679   -0.159494 
H  0.112518  0.437654  -3.29238   -0.662915   0.258417  -0.1002   
H -1.64153   0.552911  -5.10936    0.148953  -0.0368426 -0.266791 
H -4.57516   1.32878   -2.09355   -0.406665  -0.153953   0.0188793
H -2.87828   1.0357    -0.324734  -0.154492   0.0158698 -0.147798 
H  0.709894 -0.578801   1.42552   -1.02678   -0.250139   0.973954 
H  2.30381  -1.32443    3.08402   -0.183747   0.0404826  1.29614  
36
Energy=-231.342723743 Properties=species:S:1:pos:R:3:forces:R:3
C -0.239729   2.06486    5.02865   0.275071  -0.64714   -0.555006  
N  0.14844    0.70964    4.71444  -0.37064   -0.792454   1.06097   
C  0.738171  -0.0636965  5.79216  -0.179506   0.485456   0.796893  
C  0.522296   0.296824   3.46217  -0.0577123 -0.593746  -1.68598   
C -0.384756  -0.409464   2.66204   0.683371  -1.16329   -0.246244  
C -0.0237852 -0.846682   1.37843   0.0676241  0.424831   1.31035   
C  1.25949   -0.642903   0.867679 -1.98672    3.55244   -0.696016  
C  1.35738   -0.429638  -0.653728  1.25176   -2.82471    1.1034    
C  1.14804    0.352523  -1.71928  -0.0950756  0.14958    1.78946   
C  1.56148   -0.0332011 -3.04887   0.418301  -0.20213   -1.64975   
C  2.16636    0.888532  -3.93619   0.215484   0.285385   0.56641   
C  2.56383    0.564963  -5.23908  -0.904232  -0.260664   1.16095   
C  2.24223   -0.700764  -5.71604   0.154749  -0.302875   0.771124  
N  2.59945   -1.01379   -7.08305  -0.400336  -0.796676   0.96947   
O  2.2309    -0.244609  -7.91906  -0.135637   0.952399  -0.883391  
O  3.18476   -2.04892   -7.28814   0.227424  -0.323725   0.0272522 
C  1.66428   -1.65763   -4.85302   0.125477   0.737426  -0.484345  
C  1.3432    -1.32932   -3.55241   0.0558892  0.358448   0.24614   
C  2.16092    0.0249866  1.7072   -1.04047   -0.305487  -0.374347  
C  1.8037     0.494191   2.95763  -0.308025  -0.0424861 -1.07072   
H  0.362246   2.75942    4.48194   0.782276   0.745741  -0.202167  
H -0.194909   2.26891    6.08434   0.0351961 -0.0588968  0.255198  
H -1.23082    2.21086    4.65653  -1.00951    0.131751  -0.0135724 
H -0.0730071 -0.13945    6.48357  -0.753395  -0.682951   0.874012  
H  1.15616   -1.0848     5.64699  -0.343969   1.0696    -0.664528  
H  1.42843    0.575914   6.32561   1.05101   -0.0616211  0.12765   
H -1.33936   -0.753635   3.04913   0.0858172  0.535332  -0.00792192
H -0.793904  -1.30269    0.815472 -0.433689  -0.34773   -0.703635  
H  1.83382   -1.41457   -0.769674  0.214417   0.0735386 -1.60335   
H  0.705152   1.34104   -1.6133    0.138233  -0.107904   0.0378567 
H  2.39323    1.87817   -3.50442  -0.123362  -0.481331  -0.518343  
H  3.04774    1.27745   -5.8713    0.118489   0.240947  -0.143365  
H  1.36807   -2.60734   -5.24651   0.156916  -0.365998  -0.139014  
H  0.899326  -2.05821   -2.88584  -0.0156399 -0.0158204 -0.21643   
H  3.07244    0.260575   1.24763   1.28151    0.471629  -0.168912  
H  2.40629    1.2721     3.34052   0.818908   0.163125   0.929901  
36
Energy=-231.534673305 Properties=species:S:1:pos:R:3:forces:R:3
C  5.84314   -3.25591    1.42607  -0.438545   0.510102   -0.38167   
N  5.47542   -1.86334    1.53433   2.47212   -0.462202    0.369062  
C  6.04919   -1.20087    2.68611  -0.475277   0.329691    0.247165  
C  4.32813   -1.34414    0.99348  -0.901927   1.02918    -0.807159  
C  4.3891    -0.615718  -0.201294 -0.70093    0.790201    0.444627  
C  3.22895   -0.0703636 -0.772053 -0.540634  -0.237645    0.432306  
C  1.98274   -0.185749  -0.153334 -1.16352   -1.3626      1.76251   
C  0.458377  -0.0548788 -0.308371  1.5229     1.65999    -3.09099   
C -0.130936   1.13808   -0.165014  0.449847   0.00579659  0.139124  
C -1.38933    1.50261   -0.771498 -2.22471   -0.074047   -0.00503619
C -2.58348    0.789167  -0.511078  0.148333  -0.111264    0.468985  
C -3.8272     1.13326   -1.05419   1.37622    0.0776044  -0.025634  
C -3.86125    2.16502   -1.98547   0.790995   0.525888    0.0582273 
N -5.12478    2.49811   -2.60745   1.09871   -0.349726   -0.201348  
O -6.08093    2.42981   -1.89505  -1.23379   -0.00664524  0.709382  
O -5.14211    2.7593    -3.78541   0.211141   0.27285    -0.28097   
C -2.69692    2.9189    -2.2509   -0.419702  -0.937332   -0.130083  
C -1.49793    2.59712   -1.64978   0.262743  -0.29734     0.382704  
C  1.95797   -0.879064   1.0641    1.95703   -0.296653   -0.346016  
C  3.08831   -1.45367    1.61504  -0.596223  -0.419712   -0.880104  
H  5.03479   -3.8317     1.02769  -0.770926  -0.457903   -0.00368897
H  6.17693   -3.6642     2.36416   0.0376405 -0.154233    0.367013  
H  6.61405   -3.32142    0.688886  1.01097   -0.287735   -0.443366  
H  5.42671   -1.45729    3.5159   -0.322857  -0.441999    1.39392   
H  7.10221   -1.41942    2.97217  -0.711638   0.0147186  -0.869822  
H  5.87485   -0.137154   2.59535   0.479837   0.445757   -0.34022   
H  5.33716   -0.338515  -0.652851 -0.162562  -0.484745    0.0358051 
H  3.35579    0.39626   -1.71233  -0.173747   0.500712   -0.775151  
H -0.0186407 -0.844244  -0.908265  0.218609   0.337559    0.427991  
H  0.345292   1.93651    0.400895  0.255272  -0.0942064  -0.371964  
H -2.49495   -0.021788   0.231756 -0.290595   0.381528   -0.564285  
H -4.7152     0.591562  -0.810195 -0.24291   -0.165068    0.0935966 
H -2.72141    3.67105   -3.01128  -0.150702   0.374529   -0.0881388 
H -0.601487   3.17079   -1.84952  -0.15524    0.0495865  -0.0766711 
H  0.99322   -1.04433    1.43762  -0.828755  -0.40012     1.0884    
H  2.91181   -2.2341     2.30398   0.212828  -0.264515    1.26149   
36
Energy=-232.53785548 Properties=species:S:1:pos:R:3:forces:R:3
C  2.30569   2.91052    -4.81527  -0.479936   -1.01616    -0.457411 
N  2.17026   1.49328    -4.56551   0.82964    -0.670025    0.100865 
C  1.84149   0.614891   -5.67347   0.236499    0.817594   -0.709781 
C  1.79579   1.00881    -3.33937   0.0684918  -0.706989    1.64941  
C  2.76623   0.507183   -2.46278  -0.356847   -0.987343    0.53639  
C  2.40701   0.00150273 -1.20406   0.142891    0.66261    -1.57308  
C  1.07406  -0.0696369  -0.794963  1.46464     0.931616   -0.741987 
C  0.771173 -0.3534      0.56581  -1.45168    -0.901673   -0.0844232
C  1.56154  -0.442635    1.64208   0.124137    0.227327    0.137924 
C  1.06319  -0.819881    2.94463  -0.0361411  -0.239693    1.15847  
C  1.88761  -0.74713     4.09262   0.27702     0.549328   -0.207849 
C  1.46348  -1.1092      5.37683  -0.212012    0.0123894  -1.44301  
C  0.19936  -1.67397     5.50339   0.00697061  0.552663   -0.6598   
N -0.202439 -2.11881     6.82084  -0.585193    0.748273   -0.638837 
O -0.380242 -3.29205     6.9561   -0.0883291  -1.23213     0.214827 
O -0.40127  -1.27549     7.66073   0.274698    0.264827    0.205808 
C -0.663349 -1.73785     4.3871    0.795993   -0.351472    0.478673 
C -0.240123 -1.31204     3.14531   0.300294    0.0585355   0.0090417
C  0.120175  0.395705   -1.70984   1.06809    -0.0894798   0.337353 
C  0.466485  0.931809   -2.93623   0.145018    0.268977    1.3305   
H  3.18086   3.09193    -5.4025    0.95277     0.14389    -0.201064 
H  2.30712   3.52098    -3.92901   0.00691398 -0.185381    0.353666 
H  1.48965   3.17198    -5.45382  -0.98109     0.81636    -0.460504 
H  2.69252   0.728505   -6.30958   0.94191    -0.445668   -0.832698 
H  1.65576  -0.475086   -5.54742   0.0675298   1.15768     0.721472 
H  1.06144   1.08594    -6.25637  -1.0127     -0.209494   -0.235791 
H  3.79868   0.371824   -2.77147  -0.19709     0.512015   -0.0229171
H  3.20983  -0.28372    -0.577905  0.411849   -0.391172    0.611162 
H -0.297468 -0.605587    0.636003  0.38139     0.181476    0.395828 
H  2.61329  -0.167188    1.59217  -0.232613   -0.109844   -0.0259875
H  2.88107  -0.295274    3.93093  -0.490739   -0.413661    0.34473  
H  2.10259  -1.01071     6.22734   0.231684    0.0531149   0.200745 
H -1.6099   -2.227       4.4834   -0.387732    0.039652    0.153945 
H -0.89651  -1.35892     2.28533  -0.0914797  -0.151427    0.355373 
H -0.853121  0.433808   -1.32407  -1.38892     0.100143    0.0123849
H -0.254342  1.56659    -3.37478  -0.735931    0.00314967 -1.01343  
36
Energy=-230.554377675 Properties=species:S:1:pos:R:3:forces:R:3
C -0.820828  3.71812  -3.92391  -0.452969   -0.260324   0.771917  
N -1.1626    3.50664  -2.5363   -1.57151     0.832481  -0.828265  
C -1.52424   4.69452  -1.79169   0.578951    0.117883  -0.0248431 
C -0.692396  2.43958  -1.81613  -0.00324633 -1.41232    0.964625  
C -1.52765   1.34218  -1.57148   0.299498   -0.0743545  1.28578   
C -1.07064   0.240069 -0.832831  0.693123    0.0102785 -0.0921848 
C  0.207535  0.21172  -0.271886  3.99302     0.474764  -0.455645  
C  1.50133  -0.724883  0.064302 -4.85013    -1.98607    0.550207  
C  2.29894  -0.715732  1.13889  -0.834769    1.03879   -0.383556  
C  2.86583  -1.89857   1.74222   1.76676    -1.83251    0.0384666 
C  3.95931  -2.58116   1.1581    0.127029    0.590559  -0.148774  
C  4.56061  -3.71156   1.7245   -1.17704     0.73378   -0.0247728 
C  3.975    -4.25093   2.8643   -0.249054    1.02155    0.00441534
N  4.55893  -5.46003   3.40448  -0.348347    0.702615   0.793715  
O  4.14045  -6.49348   2.97641  -0.240501   -0.978496  -0.558719  
O  5.36974  -5.34205   4.29037   0.278256    0.133299   0.046378  
C  2.90062  -3.58358   3.49261   0.546544   -0.635458  -0.735467  
C  2.37051  -2.43337   2.94629   0.017662    0.506968  -0.572544  
C  1.00551   1.34219  -0.492582 -1.53141     1.03628   -0.846977  
C  0.57893   2.41609  -1.25161   0.300932   -0.941009  -0.349761  
H -0.654973  2.78844  -4.42578   0.390382   -0.689085  -0.0508403 
H  0.022615  4.37488  -4.04793   0.570891    0.412949  -0.165628  
H -1.69134   4.12779  -4.38913  -0.547736    0.673035  -0.484018  
H -0.799847  5.42667  -2.07632   0.445519    1.25653   -0.382369  
H -2.5329    5.14246  -1.93444   0.414363   -0.80797   -0.0898655 
H -1.29807   4.551    -0.743655 -0.511355   -0.317624   0.378977  
H -2.5831    1.36026  -1.82695   0.366022    0.0168613 -0.325858  
H -1.74022  -0.57525  -0.763195 -0.390506   -0.835506   0.22735   
H  1.25052  -1.67203  -0.43622   0.68357    -0.0112403  0.278578  
H  2.52987   0.211273  1.6603   -0.400317   -0.0499746  0.168877  
H  4.37915  -2.11018   0.253006 -0.148806   -0.54227    0.482363  
H  5.40617  -4.18309   1.27263   0.239736   -0.0831728 -0.192577  
H  2.42122  -4.0382    4.33404   0.0244339  -0.0474171  0.401579  
H  1.54637  -1.91728   3.42281   0.0558599  -0.168448   0.0671101 
H  1.9923    1.23587  -0.157126  1.05044     0.886206   0.20187   
H  1.34493   3.02129  -1.6539    0.414719    1.22841    0.0504611 
36
Energy=-230.639138734 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77752  -0.0223942  0.702951  -0.977372  -0.178585  -0.088463 
N  5.93147  -1.15832    0.420008   2.2822    -1.11045    1.20943  
C  6.58695  -2.22229   -0.310596  -0.26694    0.146706  -0.619087 
C  4.56412  -1.09428    0.352086  -1.44821   -0.315187   0.467304 
C  3.79174  -1.53331    1.4349    -0.854426  -0.970838  -0.67329  
C  2.39024  -1.48211    1.38728    0.464592   0.230342  -0.326115 
C  1.7102   -1.04287    0.249818   0.240327   4.87631   -0.595267 
C  0.430681 -0.0175677  0.226272   0.32894   -4.95629    1.14162  
C -0.190737  1.01801   -0.350275   1.32597   -0.559509  -0.364983 
C -1.62881   1.15475   -0.369952  -1.26765    0.624203   0.338073 
C -2.24624   2.28303   -0.960351   0.541763  -0.0494658 -0.478021 
C -3.63239   2.47505   -1.00399    1.09951   -0.747175   0.536412 
C -4.43215   1.55814   -0.33119    0.804517  -0.429498  -0.286794 
N -5.85841   1.80398   -0.316258   0.32437   -1.01191   -0.265291 
O -6.31846   2.21723    0.705496  -0.451897   0.550132   0.945898 
O -6.48767   1.50797   -1.30243    0.0120835  0.143085  -0.341098 
C -3.85653   0.404858   0.245902  -0.197359   0.984987  -0.0299001
C -2.49147   0.209443   0.216007   0.15684    0.287265  -0.121417 
C  2.50638  -0.65368   -0.835572   0.855925  -0.452861   0.861355 
C  3.88793  -0.663286  -0.784805  -0.862513   0.372725   0.30353  
H  6.65438   0.720018  -0.0568772  0.290172   0.753646  -0.933644 
H  7.81351  -0.294562   0.806692   0.156043  -0.247966   0.0182712
H  6.41597   0.439108   1.59645   -0.0505176  0.277321   0.931653 
H  6.94324  -1.76844   -1.20997    0.945324   0.259827  -1.06384  
H  7.44097  -2.75908    0.159441  -0.79976    0.505061   0.257538 
H  5.84311  -2.91171   -0.686833  -0.193132  -0.528395   0.438468 
H  4.23729  -2.04306    2.28414    0.123475   0.483464  -0.108407 
H  1.89036  -1.76013    2.27653   -0.664449  -0.10052    0.662374 
H -0.147351 -0.794917   0.747927  -1.17488    1.0023     0.17781  
H  0.367719  1.7771    -0.894756  -0.0369906 -0.118092   0.0425296
H -1.56187   2.97877   -1.47501   -0.614648  -0.181198   0.342373 
H -4.06634   3.32351   -1.48701   -0.0454804  0.270998  -0.151303 
H -4.47334  -0.262431   0.8105    -0.281304  -0.307642  -0.0349544
H -2.04385  -0.672387   0.657179  -0.350484   0.0801798  0.0054949
H  1.9667   -0.223297  -1.62366   -0.187115   0.502352  -1.19895  
H  4.37273  -0.0311847 -1.47783    0.773075  -0.0853288 -0.999306 
36
Energy=-232.293830226 Properties=species:S:1:pos:R:3:forces:R:3
C  5.62422   1.64      -3.49603  -0.877478  -0.570109    0.534876  
N  5.36963   1.56168   -2.07637   2.13933    0.838612   -0.257737  
C  6.55926   1.35296   -1.27186   0.0422846  0.516867    0.0223198 
C  4.19443   1.11054   -1.5344   -1.52261   -0.079296    0.693144  
C  3.24718   2.02844   -1.06326  -0.298671  -0.517502    0.841502  
C  2.03871   1.59088   -0.500013  0.606344  -0.390535   -0.163531  
C  1.7526    0.233781  -0.339962  1.57299   -0.648368   -0.710779  
C  0.617526 -0.52234    0.134877 -1.58975    1.22398     0.537509  
C -0.11749  -0.0428632  1.14525   0.25051    0.20912    -0.314056  
C -1.3869   -0.591261   1.56043  -1.67152   -1.34589     1.0575    
C -1.46973  -1.77864    2.32599   0.587902   0.294936    0.184362  
C -2.67562  -2.32847    2.77732   0.538155   0.873611   -0.936321  
C -3.85646  -1.73036    2.35204   0.747456   0.748018   -0.0154244 
N -5.10008  -2.34661    2.76241  -0.0112873  1.10821     0.0761714 
O -5.6061   -3.09874    1.98483  -0.398269  -0.868068   -0.659877  
O -5.57043  -2.00645    3.82033   0.101463  -0.0285025   0.313194  
C -3.81545  -0.528851   1.611     0.0118703 -1.1028      0.181166  
C -2.60959   0.0259489  1.23609   0.669297  -0.130447    0.0519625 
C  2.73739  -0.662115  -0.777     0.363322   1.41469    -0.573453  
C  3.91407  -0.24205   -1.36889  -1.18773   -0.00937329 -0.398962  
H  5.80579   0.659403  -3.88222   0.585565  -0.916232   -0.612697  
H  6.43743   2.3022    -3.73748   0.210738   0.24343     0.119415  
H  4.72236   1.95833   -3.97285  -0.613949   0.569762   -0.36369   
H  6.39298   1.94589   -0.398594 -0.136754   0.146846    1.18628   
H  6.9091    0.350309  -0.939089 -0.494371   0.229832   -0.671526  
H  7.3463    1.90314   -1.76986   0.507695  -0.351914   -0.2891    
H  3.4654    3.0903    -0.996921 -0.0259578 -0.234215   -0.49054   
H  1.35044   2.35116   -0.242722 -0.732929   0.419527    0.377808  
H  0.280227 -1.40334   -0.431317  0.351124   0.468525    0.405091  
H  0.190739  0.845622   1.69309   0.0479945 -0.0536811  -0.252414  
H -0.501398 -2.21137    2.62993  -0.713633   0.0218776  -0.158302  
H -2.69926  -3.20937    3.38145   0.0765093 -0.259117    0.167569  
H -4.72745  -0.110339   1.24004  -0.32887    0.227719    0.101448  
H -2.57134   0.946657   0.66736  -0.171219  -0.0887391   0.0352192 
H  2.43955  -1.6661    -0.747366  0.239236  -1.3192     -0.00871553
H  4.39949  -0.958289  -1.97406   1.12522   -0.641578   -0.00941052
36
Energy=-232.757536775 Properties=species:S:1:pos:R:3:forces:R:3
C  5.54039   0.29142   -3.68453  -0.575933    0.292014    0.202579  
N  5.49261   0.866764  -2.33825   1.98398    -0.735183   -1.29704   
C  6.50543   1.76759   -1.8846    0.316956   -0.068103   -0.727457  
C  4.35893   0.674871  -1.59363  -1.66215    -1.05346     1.17534   
C  3.16583   1.3739    -1.78451   0.275248    0.521419    0.52713   
C  2.00081   1.06265   -1.11881  -0.489365    0.434431    0.477653  
C  1.94359   0.0582303 -0.142463  0.812903    0.0476273   0.296165  
C  0.799139 -0.266983   0.664621  0.184008   -0.0362643  -0.309234  
C -0.43457   0.233585   0.581026 -0.522975   -0.212159    0.0669208 
C -1.56171  -0.224929   1.35483  -1.19803    -0.382834    0.232925  
C -1.57024  -1.37487    2.18988  -0.00983643  0.442794   -0.0770537 
C -2.71714  -1.80556    2.82406  -0.0340336  -0.0854494  -0.473847  
C -3.91041  -1.08289    2.63702   0.779939   -1.16237     0.643542  
N -5.06278  -1.55126    3.33101   0.30358    -0.389885    0.30651   
O -4.99837  -2.64997    3.86283  -0.150361    0.332405   -0.205059  
O -6.0171   -0.813332   3.38604  -0.590548    0.231526   -0.0115747 
C -3.94888   0.0366359  1.83598   0.292186    0.0341647  -0.0526666 
C -2.81668   0.433931   1.17642   1.23379    -0.285389    0.0877569 
C  3.16556  -0.610503   0.153196 -1.17928     0.528329   -0.365633  
C  4.27669  -0.328421  -0.596586  0.266716   -0.194698   -0.639493  
H  5.14851  -0.723295  -3.66278   0.209455   -0.319686    0.154813  
H  6.50008   0.284237  -4.25619  -0.662669    0.351272    1.05328   
H  4.78644   0.869571  -4.18572  -0.250704    0.263583   -1.35816   
H  6.87144   1.40225   -0.97604   0.988683   -0.667166    1.71903   
H  7.37716   1.90376   -2.5525   -0.814343   -0.233758   -0.00247512
H  6.06871   2.70614   -1.64747  -0.345598    1.35521    -0.090865  
H  3.15752   2.34203   -2.23913   0.188083    0.075738   -0.944493  
H  1.1735    1.7677    -1.30165   0.176178   -0.76041     0.228891  
H  0.959278 -1.02895    1.39088   0.28947    -0.40416     0.444096  
H -0.662999  0.966812  -0.161542 -0.0833142   0.438676   -0.219654  
H -0.685183 -1.96188    2.3786    0.169373    0.161662   -0.212578  
H -2.69536  -2.75679    3.37587  -0.203886    0.750174   -0.132838  
H -4.86371   0.565369   1.74363  -0.595973    0.332304   -0.149578  
H -2.83704   1.27738    0.510643 -0.101667    0.175497   -0.0564128 
H  3.19576  -1.35054    0.95637  -0.00103352  0.226877   -0.415486  
H  5.06934  -1.02469   -0.468946  1.00115    -0.00473105  0.124966  
36
Energy=-231.268559397 Properties=species:S:1:pos:R:3:forces:R:3
C  5.29194  -1.29781   -3.92145   -0.511023   0.0815526  0.395399  
N  4.29742  -2.09593   -3.19994    0.86756   -0.772724  -1.72988   
C  4.17476  -3.50507   -3.41027   -0.378344   0.378159  -0.57095   
C  3.60125  -1.5003    -2.18158   -1.46633    1.58407    1.12856   
C  4.131    -1.23512   -0.917617  -0.38626   -0.644143   0.074105  
C  3.45745  -0.50847    0.0392723 -0.793693   0.282607   1.37625   
C  2.15266  -0.036772  -0.161754  -2.80465   -0.507798  -2.11512   
C  1.05445   0.514721   0.662809   2.3482     0.593373   1.75863   
C -0.234283  0.84761    0.573667  -1.35045   -2.28081   -0.366128  
C -1.18079   1.12946    1.68143    0.904217   2.39045    0.72879   
C -2.51179   0.76719    2.02336    1.06088   -0.164443  -0.80383   
C -3.22212   1.43935    2.99634    0.172616   0.508959   0.104983  
C -2.60788   2.51321    3.66767   -0.674409  -1.18919   -0.35139   
N -3.35907   3.15057    4.69671   -0.657343   1.02497    0.00951658
O -3.7371    4.2927     4.48041    0.345237  -0.423516   0.164698  
O -3.62094   2.5137     5.68874    0.0183351 -0.163051   0.117313  
C -1.32039   2.89957    3.36836   -0.20624   -0.0680646  0.030851  
C -0.636457  2.255      2.37261   -0.498139  -0.949289  -0.0349064 
C  1.53939  -0.373975  -1.40192    1.22962   -0.0803103  0.187778  
C  2.27949  -1.02071   -2.35603    0.455413   0.176697  -0.686874  
H  4.76911  -0.611132  -4.58387   -0.0714995  0.065684  -0.516977  
H  6.10632  -1.79407   -4.50314   -0.944756  -0.114193   0.82213   
H  5.68723  -0.679822  -3.13677    0.933498   0.50023    0.18124   
H  4.1239   -3.95332   -2.46719   -0.329365  -0.982697   1.6785    
H  3.30572  -3.87141   -3.98916    0.16778    0.444994  -0.135163  
H  5.08085  -3.86063   -3.83503    0.702357  -0.350141  -0.782881  
H  4.95171  -1.80156   -0.530841   0.858769   0.15866   -0.356619  
H  3.96353  -0.471002   1.01776   -0.524855   0.410841  -0.382916  
H  1.54658   0.74359    1.57884   -0.151972   0.208795   1.50061   
H -0.789314  0.599288  -0.304675  -0.22497   -0.0677828 -0.763335  
H -3.02998  -0.0524225  1.55086    0.244157  -0.0989983 -0.293863  
H -4.28135   1.18733    3.15221    0.737602   0.126076   0.1731    
H -0.887852  3.69774    3.91684    0.32152    0.588158   0.266754  
H  0.351792  2.57111    2.0924     0.062861   0.155096   0.111546  
H  0.498439 -0.0959698 -1.58303    0.688322  -0.150118  -0.114444  
H  1.82888  -1.02668   -3.31846   -0.144655  -0.672109  -0.805476  
36
Energy=-231.99186505 Properties=species:S:1:pos:R:3:forces:R:3
C -1.01226    2.87096   -4.57129  -0.332386   -0.908479    -0.403587  
N -1.39392    1.61669   -3.91501  -0.201926    1.39391      0.120565  
C -2.51528    0.817869  -4.30175  -0.152131    0.835036     0.378086  
C -0.53242    1.15148   -2.95695   1.22006    -0.199677     2.38094   
C  0.663799   0.48666   -3.23199  -0.508468   -0.510941     0.117929  
C  1.57862    0.15676   -2.25649   0.835221   -0.875921     0.892922  
C  1.34313    0.404291  -0.896841 -2.89964    -0.134724     2.11429   
C  1.91788   -0.061531   0.383508  2.19339    -0.0533017   -2.32714   
C  1.58053   -0.278542   1.65579  -0.225944   -0.0929036   -0.54827   
C  2.48144   -0.79778    2.65513   0.442123   -0.727902     1.10468   
C  3.74028   -1.40913    2.40757  -0.351393    0.378041     0.0877552 
C  4.49695   -1.95493    3.42375  -0.404742   -0.353057     0.0375467 
C  4.00549   -1.9024     4.74164   1.09973    -0.0943377   -1.0382    
N  4.85483   -2.44112    5.7507   -0.582026    0.139135     0.95109   
O  4.86982   -1.88209    6.83763   0.00952576 -0.128851    -0.3942    
O  5.45655   -3.45467    5.48814   0.447907   -0.229098    -0.139813  
C  2.7905    -1.32068    5.0278    0.114905    0.141271    -0.190556  
C  2.0259    -0.818537   4.00898   0.180516    0.23828     -1.31806   
C  0.0882552  0.990521  -0.566008  0.510354   -0.012224    -1.01361   
C -0.750157   1.38201   -1.57604  -0.0852402   0.728047    -0.345985  
H  0.0634169  3.02597   -4.5205    0.031495   -0.0519884    0.405423  
H -1.51755    3.83169   -4.30761   0.0105318  -0.906896     0.189523  
H -1.20454    2.59023   -5.59017  -0.237049    0.798065    -1.03258   
H -2.1696    -0.163093  -4.40732   0.490821   -1.89071     -0.00356944
H -3.38888    0.7811    -3.62352   0.286106    0.468641    -0.0177423 
H -2.81457    1.11031   -5.27783  -0.614211    0.514981    -0.817346  
H  0.806989  -0.0380701 -4.15295   0.1311      0.500519    -0.776533  
H  2.42314   -0.453278  -2.61649  -0.177708    0.442164     0.603574  
H  2.93513   -0.234532   0.120936  1.28562    -0.465912     0.414446  
H  0.563965  -0.16597    1.96422  -0.430545    0.178789     0.313599  
H  4.17224   -1.46977    1.42103  -0.286413    0.126521    -0.155673  
H  5.41385   -2.50599    3.16799  -0.443211    0.471603     0.41828   
H  2.47069   -1.28047    6.0383   -0.284367    0.000713396  0.638073  
H  1.05475   -0.402281   4.20567  -0.133039    0.0668715    0.15143   
H -0.179223   1.1382     0.482948  0.0929282   0.0923735   -0.614963  
H -1.54519    2.01009   -1.25542  -1.03189     0.121959    -0.182336  
36
Energy=-232.088650885 Properties=species:S:1:pos:R:3:forces:R:3
C  6.23756  -1.66159    1.76816  -0.312111   -0.00244052  0.931195 
N  4.97813  -2.08378    2.38826   0.937442   -0.514572   -0.925673 
C  4.90978  -2.89445    3.56416   0.530826   -0.32375    -0.824276 
C  3.83188  -1.55256    1.85872  -2.06177     0.36931    -1.73292  
C  3.36906  -0.262269   2.12237  -0.361998   -0.497053    0.667639 
C  2.29353   0.295941   1.46742  -0.897665    0.335778   -0.0431417
C  1.53576  -0.420025   0.530105  0.514935   -0.974224    0.464929 
C  0.382237  0.0139596 -0.217374 -0.288426    0.891771    0.22299  
C  0.13468   1.23533   -0.693362  1.22696    -0.897919   -1.47788  
C -0.921681  1.52574   -1.66844  -2.14595     1.30351     0.252052 
C -1.01262   1.56535   -3.08615   0.5944     -0.342057    1.13593  
C -2.14407   2.0209    -3.73063  -0.261143    0.629975    0.251101 
C -3.23743   2.45733   -2.95914   0.923026   -0.431439   -0.936151 
N -4.39897   2.88914   -3.6616   -0.187858    0.657895   -0.77653  
O -4.26373   3.81096   -4.45288  -0.00510295 -0.460365    0.366348 
O -5.43104   2.29309   -3.46705  -0.250235   -0.0401176   0.235281 
C -3.19318   2.4376    -1.58286  -0.0445638  -0.157104   -0.239219 
C -2.05166   2.02373   -0.950089  0.807857   -0.570059   -0.688366 
C  1.91538  -1.77437    0.307731 -0.354741    1.30813     0.234508 
C  3.04436  -2.25718    0.914907  0.696083    0.10726    -0.148196 
H  6.09921  -0.754333   1.18383  -0.324694   -0.158949   -0.207336 
H  6.84277  -2.37934    1.16285  -0.773014    0.0863532   0.517283 
H  6.7641   -1.34644    2.64982   1.34245     0.102006    0.212823 
H  4.04077  -2.62427    4.07869  -1.60819     0.325819    0.76703  
H  4.87934  -3.99288    3.43354   0.255051    0.247498   -0.326156 
H  5.70763  -2.61875    4.20856   1.10374    -0.0654497   0.636523 
H  3.64168   0.251536   3.01998   0.899717    0.304244    0.103757 
H  1.98879   1.28108    1.85678  -0.0669011  -0.450409   -0.688329 
H -0.371999 -0.721995  -0.36962  -0.289539   -0.635554   -0.275595 
H  0.875906  2.00009   -0.610083  0.339773    0.452832    0.216269 
H -0.211798  1.23474   -3.72873   0.279472   -0.0945302   0.279905 
H -2.12688   2.12773   -4.8252   -0.266135   -0.18133     0.689853 
H -4.04943   2.7517    -1.0414   -0.515878    0.257565    0.425354 
H -1.98042   2.04451    0.12209  -0.109566    0.0220603   0.150368 
H  1.31598  -2.4013    -0.356608  0.327972    0.274865    0.203143 
H  3.38092  -3.18496    0.520805  0.345785   -0.879543    0.325493 
36
Energy=-231.579674482 Properties=species:S:1:pos:R:3:forces:R:3
C  4.3534    -4.19846  -1.9926     0.51902    0.451983    0.393966 
N  4.25299   -3.80049  -0.586222  -0.412004  -1.06146    -0.145726 
C  4.95874   -4.44812   0.475922   0.202294   0.435759   -0.371692 
C  3.57984   -2.64181  -0.301948  -1.9729     1.8385      0.177151 
C  4.11018   -1.36225  -0.475256   0.186377  -0.338077    0.949439 
C  3.3645    -0.214876 -0.317739  -0.629989   1.23353     0.719921 
C  2.02616   -0.244794  0.0985863 -0.768502  -1.99023    -0.172799 
C  0.990857   0.748018  0.38041    0.31016    2.26392    -0.425631 
C  0.0316434  1.27807  -0.380215   0.151968  -0.642456   -0.929136 
C -0.942339   2.35963  -0.212653  -0.594388   1.15398     2.7041   
C -0.557539   3.726    -0.144171  -0.158966  -0.776749   -0.159275 
C -1.40766    4.69833   0.340509  -0.434901  -0.00821702  0.361804 
C -2.69174    4.32297   0.777993   1.19203    0.415953   -0.600665 
N -3.55403    5.36115   1.23395   -0.195339   0.750619    1.07471  
O -3.45747    5.68814   2.40779   -0.0705544 -0.232289   -0.58201  
O -4.28771    5.88477   0.43031   -0.120008  -0.0796529  -0.132665 
C -3.10668    3.01069   0.730872   0.134395   0.332859   -0.259463 
C -2.24286    2.0451    0.287936   1.49547   -0.164074   -0.931995 
C  1.47806   -1.52791   0.383261   0.779163   0.870395   -0.457365 
C  2.22936   -2.64417   0.126624   0.284356  -0.488094   -0.593732 
H  3.60814   -3.67656  -2.58916   -0.329767  -0.116824    0.255794 
H  4.32983   -5.28017  -2.27047   -0.0236375  0.752822    0.822436 
H  5.28956   -3.743    -2.25725    0.929556  -0.289291   -1.10898  
H  5.50983   -5.21261   0.0233948  1.16043   -1.26559    -0.676068 
H  5.67301   -3.83791   1.06073   -0.455215   0.214204   -0.307557 
H  4.27847   -4.94534   1.12232   -0.768409  -0.245501    1.09182  
H  5.16653   -1.19466  -0.468101   0.49947   -0.284697   -0.741118 
H  3.94847    0.717203 -0.389584  -0.786569  -0.23477    -0.139237 
H  1.15335    1.19932   1.33099    0.0048513  0.489011    0.850768 
H -0.205759   0.836197 -1.3234     0.396288  -0.658503   -0.82664  
H  0.408595   4.07429  -0.474032   0.172176  -0.383591   -0.0254254
H -1.02755    5.72253   0.468324  -0.470583  -0.541048   -0.194449 
H -4.09168    2.77653   1.04702   -0.591186  -0.283339    0.255736 
H -2.53117    1.00975   0.286822  -0.113459  -0.153492    0.0590848
H  0.463588  -1.60578   0.781311   0.401324  -0.0141498  -0.274118 
H  1.67363   -3.54981   0.145284   0.0770515 -0.951453    0.339004 
36
Energy=-231.862611102 Properties=species:S:1:pos:R:3:forces:R:3
C  6.13518   0.226027  2.6395     1.49295   -0.344136  -0.599369  
N  6.00843   0.126033  1.17944   -1.73471   -0.0146968  0.212528  
C  7.04698  -0.162298  0.238996  -0.226997  -0.166497   0.376125  
C  4.71348   0.113844  0.732866  -2.53854    0.66075   -0.778904  
C  3.86133  -0.988042  0.823776   0.154464  -0.171049  -0.716297  
C  2.52418  -0.9295    0.498327  -0.463909  -0.418927  -0.499313  
C  1.93085   0.231164 -0.0176182  0.775881   0.171468  -0.68706   
C  0.570402  0.357393 -0.465106  -0.274145  -0.102407   0.0777221 
C -0.416166 -0.533237 -0.350848  -1.6675    -1.07811    2.5352    
C -1.89003  -0.327693 -0.379201   0.229141   0.772454  -2.80407   
C -3.02399  -0.958229  0.200705   1.11609    0.086587   0.00497118
C -4.29913  -0.75085  -0.283103   0.176576   0.0784725 -0.323873  
C -4.47835   0.110629 -1.38168   -0.538214  -0.64722    1.25022   
N -5.81837   0.332673 -1.81152    0.125972  -0.212315  -1.01399   
O -5.98972   0.567154 -2.99888    0.0127835  0.180559   0.329083  
O -6.70225   0.216966 -0.996866  -0.304615   0.0334735  0.276436  
C -3.40836   0.742106 -1.97568    0.0959312 -0.0112366  0.0709102 
C -2.14141   0.498928 -1.51691   -0.414946  -0.197152   0.853739  
C  2.79083   1.34797  -0.220091  -0.867788  -1.00238    0.292716  
C  4.09196   1.27077   0.201162   0.287698   0.0648699  0.591979  
H  6.61014  -0.679289  3.01165   -0.11594   -0.472423   0.360434  
H  5.29001   0.484534  3.32267    0.369307  -0.173822  -1.49716   
H  6.90574   0.974039  2.66393    0.386191   0.826433   1.06858   
H  7.7715   -0.692067  0.775036   1.45345   -1.19775    0.759497  
H  6.79003  -0.773241 -0.647154  -0.477653   0.443357   0.593007  
H  7.52717   0.737646 -0.0565588  0.393693   1.10802   -0.783508  
H  4.24752  -1.98365   0.884024   0.446191  -0.270794   0.814322  
H  2.00908  -1.9036    0.526188  -0.129986   0.803938   0.0320741 
H  0.323691  1.29152  -0.912565   0.0336675  0.776909  -0.0501301 
H -0.236251 -1.46874   0.132552   0.623292  -0.636308   0.259497  
H -2.94971  -1.61969   1.04952    0.405245  -0.0636229  0.0335595 
H -5.12924  -1.33985   0.133779   0.380398   0.636892  -0.25475   
H -3.59219   1.40268  -2.7849    -0.1017     0.380429  -0.608874  
H -1.28931   0.945603 -1.99595   -0.156022   0.0865923 -0.201051  
H  2.39851   2.2541   -0.68771    0.166809  -0.319128   0.293729  
H  4.59201   2.20817   0.225765   0.886938   0.388763  -0.267979  
36
Energy=-231.871550447 Properties=species:S:1:pos:R:3:forces:R:3
C  1.49744   1.81597    5.51095   1.1854      0.0119172  0.264793 
N  2.40741   0.991708   4.70509  -0.474386    0.326047   0.768216 
C  3.51001   0.247931   5.23079  -0.074352    0.52653    0.0155503
C  2.0076    0.777725   3.41247  -0.542604    0.238969  -2.58847  
C  0.968878 -0.0784179  3.04281   0.593946   -0.291768   0.053641 
C  0.494218 -0.166518   1.75275  -0.0247467  -0.534432  -1.0169   
C  1.06888   0.551248   0.694469  2.27365    -0.846152   0.820661 
C  0.900458  0.32171   -0.735135 -1.35641    -0.0576346 -0.910603 
C  1.27685  -0.604092  -1.61877   0.65599    -0.489041   0.728246 
C  0.915836 -0.823868  -3.01037  -1.81686     0.85457   -1.28022  
C  0.844831  0.246712  -3.94233   0.0348038  -0.464615   0.315509 
C  0.261602  0.0942865 -5.18316  -0.228999   -0.222627  -0.0320168
C -0.276632 -1.15839   -5.53278   0.663278    1.56123   -0.174605 
N -0.842006 -1.26036   -6.83629   0.37001    -0.333771  -0.72732  
O -0.174871 -0.875786  -7.7856   -0.345973    0.06174    0.596579 
O -1.93268  -1.77163   -6.92191  -0.425404   -0.194061  -0.0995076
C -0.230991 -2.22344   -4.66097   0.0523165   0.291887  -0.0275668
C  0.311693 -2.05342   -3.41544   1.11598     1.03723    0.922692 
C  2.19672   1.35981    1.0139   -1.26155    -0.620473  -0.262004 
C  2.57617   1.48466    2.32416  -0.340197    0.475009   0.729431 
H  1.88973   1.82037    6.52573  -0.164805   -0.172348   0.207875 
H  0.392255  1.66209    5.56318   0.947759   -0.48679   -0.544698 
H  1.74319   2.78343    5.11405  -0.768893    1.12361    0.0140952
H  3.32131  -0.759693   5.02582   0.00720925 -2.06066   -0.455185 
H  4.52327   0.471374   4.84621  -0.496678    0.492082  -0.0247405
H  3.48995   0.321329   6.29005   0.28704     0.359807   0.996805 
H  0.676065 -0.896095   3.66705  -0.47367     0.192002   0.811214 
H -0.257457 -0.958245   1.60072   0.275428    0.672468  -0.377829 
H  0.212968  1.05941   -1.07695  -0.593068    0.68458   -0.801771 
H  1.92826  -1.39517   -1.31701   0.402883   -0.496531   0.684369 
H  1.24873   1.22508   -3.73451   0.0722308  -0.0768057  0.413295 
H  0.140259  0.977951  -5.82675   0.170439   -0.728674   0.156303 
H -0.625939 -3.1562    -4.97559  -0.31598    -0.617097  -0.0875765
H  0.31522  -2.85891   -2.70393  -0.0195818  -0.201214   0.0558137
H  2.7293    1.88336    0.216455 -0.24584    -0.176771   0.348578 
H  3.26599   2.27406    2.49841   0.861636    0.161788   0.507358 
36
Energy=-231.030324342 Properties=species:S:1:pos:R:3:forces:R:3
C  5.76393   -3.41592   0.573183    0.978769   0.0172917 -1.39287  
N  5.45479   -2.41615  -0.456781   -1.22133    0.473135   1.33842  
C  6.26002   -2.06214  -1.58488    -0.0196116 -0.0744291  0.240424 
C  4.18323   -1.91159  -0.385801   -2.32742    1.33478    0.706313 
C  3.04336   -2.58984  -0.820826    0.139714   0.488365  -0.509157 
C  1.76589   -2.12077  -0.607855   -1.46429    0.598098  -0.334944 
C  1.51618   -0.884861  0.00496882  1.72682    3.22024    0.319398 
C  0.367864   0.03827   0.13997    -1.9138    -2.25659   -0.528254 
C  0.0900318  1.31107   0.426993    1.18507    1.99021   -0.0934705
C -1.10229    2.201     0.382051   -2.18319   -2.63423    0.108619 
C -1.58752    3.07174   1.39501     0.753762  -0.366944  -0.507015 
C -2.9017     3.48999   1.42736    -0.13503   -0.169766  -0.295329 
C -3.78375    3.04017   0.426961    0.73161    0.952737   1.18202  
N -5.11977    3.52901   0.500097   -0.525421   0.613287  -0.557425 
O -5.29637    4.73672   0.433734    0.261748  -0.621463   0.27311  
O -6.00073    2.70606   0.570509   -0.358221  -0.24479    0.032193 
C -3.35746    2.19503  -0.573283   -0.0182232  0.220601   0.0951263
C -2.06237    1.75063  -0.575176    0.844627   0.537292   0.583421 
C  2.65713   -0.116144  0.372576    0.0265782 -1.19654   -0.222755 
C  3.90417   -0.662591  0.222143    0.483918  -0.389774   0.497787 
H  5.45846   -4.40313   0.232901   -0.419218  -0.385917   0.0843698
H  5.45913   -3.30386   1.64201    -0.0177019  0.695084  -1.2084   
H  6.83245   -3.40281   0.463737    0.884238  -0.379253   0.815839 
H  6.52735   -2.96653  -2.03602     0.563215  -1.64543   -1.32983  
H  5.80974   -1.42897  -2.37285    -0.229803  -0.225011   1.00211  
H  7.17536   -1.64184  -1.24825     1.01536    0.956988   0.259708 
H  3.10391   -3.35256  -1.56823     0.365045  -0.818412   0.241931 
H  0.978185  -2.71612  -1.0978      0.0484445  0.506916   0.569369 
H -0.462013  -0.61004  -0.0171226  -1.5441    -0.16998   -0.174494 
H  0.883876   2.0156    0.548077    1.20473    0.121326   0.450699 
H -0.956705   3.45676   2.18074     0.324183  -0.272335  -0.013216 
H -3.25187    4.07976   2.28721     0.110951  -0.20036   -0.730253 
H -4.04985    1.90138  -1.32119    -0.437107  -0.305766  -0.483053 
H -1.72229    1.05457  -1.32011    -0.0556103 -0.0649705 -0.135011 
H  2.5228     0.886003  0.786483    0.220867  -0.616643  -0.104841 
H  4.67138   -0.12793   0.727018    1.00043    0.312241  -0.180527 
36
Energy=-231.82575062 Properties=species:S:1:pos:R:3:forces:R:3
C  3.50886   -4.45668  -2.95195  -0.299183    0.70704    -0.483307 
N  2.5333    -3.41726  -3.29803   0.331934   -1.19196    -0.479252 
C  1.72265   -3.47418  -4.47449  -0.142469   -0.794265    0.52415  
C  2.21018   -2.51562  -2.31868  -0.132912    1.80664     1.97601  
C  1.40678   -2.80828  -1.21529  -0.353431    0.248115   -0.484869 
C  1.21479   -1.92727  -0.174001 -0.644244    0.859026    0.638098 
C  1.76015   -0.635777 -0.177727 -0.863823    0.613656   -2.60686  
C  1.39436    0.519051  0.640958 -0.251291    0.12025     1.8662   
C  0.468718   1.47966   0.640095 -0.416145   -0.455954   -1.17928  
C  0.0618733  2.51051   1.59512   1.0878      0.184929    2.60138  
C  0.933928   3.56022   1.99179  -0.463598   -0.432601   -0.261872 
C  0.683875   4.33196   3.10756  -0.127126   -0.221747    0.420902 
C -0.468671   4.06988   3.87182   1.17423     0.730453   -0.750291 
N -0.690154   4.93007   4.9857   -1.08291     0.00294488  0.63144  
O -1.76374    5.51048   5.05414   0.509115   -0.289274   -0.153139 
O  0.175773   4.98034   5.8259    0.36225     0.251446    0.0917294
C -1.34106    3.06221   3.52539   0.0861126   0.386685   -0.237847 
C -1.06466    2.27325   2.441     0.959664   -0.0539766  -1.47189  
C  2.50347   -0.263526 -1.3339   -0.552361   -0.548914    1.12536  
C  2.74197   -1.20246  -2.30234   0.642379   -0.784366   -0.125285 
H  4.22203   -4.50473  -3.77218   0.0408496  -0.301782   -0.318826 
H  3.20973   -5.49962  -2.68618  -0.386834    0.847416   -0.151144 
H  4.04098   -3.9816   -2.14881   0.369318   -0.325934    0.705258 
H  2.37305   -3.66888  -5.26947   1.06443    -0.579858   -1.58071  
H  0.939102  -4.25517  -4.4997    0.00304576  0.188372    0.335002 
H  1.30486   -2.5215   -4.68826  -0.615005    0.833473    0.182048 
H  0.690809  -3.60228  -1.24624   0.327681   -0.888202    0.0147496
H  0.475781  -2.26296   0.57174   0.593345    0.549366   -0.0696861
H  2.02558    0.462136  1.49653   0.506471    0.420617    1.10911  
H -0.221972   1.55345  -0.171515 -0.381942   -0.43967    -0.923667 
H  1.82563    3.81381   1.44034  -0.0086649  -0.33935    -0.247882 
H  1.43998    5.06283   3.42994  -0.688134   -0.264927   -0.13231  
H -2.21043    2.91631   4.11522  -0.5518     -0.212677    0.364076 
H -1.70832    1.45271   2.18122  -0.134604   -0.146418    0.0386404
H  2.88906    0.754784 -1.42348  -0.118776   -0.45825     0.0435444
H  3.48626   -0.915893 -3.00468   0.156637   -0.0203008  -1.0096   
36
Energy=-231.968922862 Properties=species:S:1:pos:R:3:forces:R:3
C  5.32563    3.33899   2.02438   -0.313197   1.31078     0.698966 
N  3.91699    3.39122   2.43649    0.889046  -0.918192   -0.886669 
C  3.31493    4.43535   3.20507    1.0125     0.527912   -0.477867 
C  3.12341    2.45271   1.83156   -1.39646   -2.14956    -0.827109 
C  2.66569    2.54099   0.515787  -0.620177   0.319722    0.338113 
C  1.98971    1.51822  -0.112159  -0.83727   -0.124475   -0.300072 
C  1.64822    0.330849  0.550341  -0.493787   0.959452    1.17275  
C  0.804791  -0.70278   0.009532   0.178582  -0.266177   -0.55785  
C -0.0118879 -0.669998 -1.04477    2.03307   -0.0732455  -1.12811  
C -0.461721  -1.86651  -1.7673    -2.4142    -0.960806    0.122558 
C -0.0299477 -2.59052  -2.91146    0.205573   0.869452    0.878482 
C -0.775165  -3.62193  -3.44429   -0.426475   0.193753    0.0824705
C -1.99665   -3.96447  -2.83455    1.33791   -0.187194   -1.04244  
N -2.71228   -5.05184  -3.41296    0.252567  -0.613484    0.0911297
O -2.07084   -5.92952  -3.97189   -0.257803   0.507266    0.10196  
O -3.91145   -5.05837  -3.27071   -0.539907  -0.0818855  -0.0220922
C -2.4546    -3.28959  -1.72492    0.0226171 -0.00667325 -0.133909 
C -1.7303    -2.23984  -1.22675    1.03009   -0.0380735  -0.414603 
C  2.00969    0.243945  1.92497   -0.15181   -0.0961345  -1.46274  
C  2.75819    1.2475    2.48083    0.776734   0.191089   -0.0375506
H  5.50661    4.09008   1.25836    0.142953   0.0394172  -0.60352  
H  5.84365    2.397     1.72079   -1.25857    0.508797    0.516144 
H  5.74832    3.75048   2.9221     1.22934   -0.077362    0.43273  
H  3.37937    4.15468   4.21006    0.207134  -0.236918    2.14049  
H  3.77941    5.43604   3.11892   -0.0980644 -0.443291   -0.420951 
H  2.27412    4.48989   3.00118   -0.862709   0.212259   -0.622326 
H  2.57134    3.48622   0.0242135  0.805025   0.478003   -0.249234 
H  1.60675    1.77692  -1.11285    0.224772  -0.658084    0.442173 
H  0.928449  -1.64425   0.491214   0.0750629 -0.691721    0.349357 
H -0.136521   0.23757  -1.59431   -0.145456   0.550107   -0.213149 
H  0.900839  -2.38023  -3.41439    0.12028    0.34785     0.204718 
H -0.448772  -4.08233  -4.38838   -0.269954   0.0293851   0.73417  
H -3.36799   -3.59785  -1.28256   -0.653593  -0.139004    0.273092 
H -2.09302   -1.67106  -0.390087  -0.122826  -0.0339915   0.148993 
H  1.70434   -0.626904  2.50982    0.202353   0.331094   -0.242534 
H  3.17523    0.999319  3.42627    0.116638   0.419938    0.914429 
36
Energy=-234.146993628 Properties=species:S:1:pos:R:3:forces:R:3
C  4.27469  -2.62454  -3.94455   -0.0301634  -0.0116599   0.0568038 
N  3.87947  -3.08724  -2.6446    -0.0412794   0.13903     0.410831  
C  4.50097  -4.29402  -2.15313   -0.113628   -0.234657   -0.418004  
C  3.1465   -2.2892   -1.80789    0.117632   -0.098587   -0.0466085 
C  3.00926  -0.912671 -2.0348     0.049432    0.0829056   0.12597   
C  2.26565  -0.118235 -1.20057   -0.0780898  -0.337348    0.147763  
C  1.59449  -0.657725 -0.0950504  0.0803422   0.26993    -0.0057054 
C  0.804402  0.141185  0.803312  -0.256639    0.0113556   0.00130735
C  0.477517  1.44168   0.649554  -0.0857466  -0.0399743   0.312593  
C -0.40819   2.22095   1.49477    0.412956   -0.310784   -0.335507  
C -0.981658  1.70942   2.65948   -0.165539    0.0809295   0.442678  
C -1.8391    2.47087   3.42518    0.0956757  -0.00965199 -0.382518  
C -2.17026   3.76097   3.0163     0.0770923   0.0875069   0.147979  
N -3.05566   4.55529   3.82523    0.101929   -0.00390875 -0.497247  
O -3.52214   4.03996   4.81812   -0.0894892  -0.0770544   0.265969  
O -3.30108   5.69151   3.45955    0.0903205  -0.114957    0.0207471 
C -1.60537   4.29092   1.85736   -0.0098504  -0.0220894   0.0677398 
C -0.723294  3.53336   1.11913   -0.313155    0.0915461   0.111016  
C  1.73031  -2.03105   0.12482   -0.00910302 -0.0513604   0.204609  
C  2.49597  -2.82508  -0.688637  -0.117502   -0.16419    -0.0955043 
H  4.33731  -3.47363  -4.60865   -0.0326478  -0.31778    -0.271217  
H  5.24947  -2.13211  -3.95633    0.103409    0.177752    0.106409  
H  3.51459  -1.94938  -4.3231    -0.00241403  0.0725947  -0.130702  
H  4.81876  -4.20569  -1.11648   -0.127621    0.077994    0.0771908 
H  3.83264  -5.16578  -2.26362    0.145054    0.192183    0.105815  
H  5.38844  -4.47579  -2.75705    0.0690772  -0.100241    0.0169598 
H  3.55552  -0.447741 -2.83001    0.0660884   0.118307   -0.256182  
H  2.20566   0.934312 -1.38416    0.0539974   0.261289   -0.129152  
H  0.402389 -0.410411  1.64105   -0.0562058  -0.0209607   0.0622457 
H  0.897155  1.9748   -0.18259   -0.0122021   0.198842   -0.213111  
H -0.732408  0.720114  3.00698   -0.00987196 -0.0435305  -0.0758549 
H -2.27875   2.07242   4.31497   -0.119518   -0.0775978   0.310779  
H -1.88177   5.29143   1.5691     0.0486697   0.0847708  -0.0643898 
H -0.297949  3.94453   0.221601   0.0964047   0.0592766  -0.125603  
H  1.22379  -2.48713   0.963604  -0.0278251   0.0320618   0.0372545 
H  2.53599  -3.88548  -0.49539    0.0904105  -0.00194429  0.0146465 
36
Energy=-233.158685433 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83897   -0.0549189 -1.36338   -0.3766     0.287056   -0.0913925  
N  6.10374   -0.0703656 -0.13042    0.295655  -0.320393    0.531547   
C  6.83621    0.313836   1.05296    0.0210235 -0.703121    0.172284   
C  4.74013   -0.189309  -0.105207  -0.156156   0.0620467   0.00794078 
C  3.9607     0.018042  -1.25178    0.189308   0.0192711   0.241823   
C  2.59603   -0.112291  -1.22534   -0.506674  -0.214124    0.67141    
C  1.92638   -0.479198  -0.0503359  1.24117    1.1431      0.512242   
C  0.484426  -0.487732   0.0548705 -1.89794   -0.0652979  -0.253575   
C -0.416239   0.489937   0.288847   1.63533   -0.118343   -1.08755    
C -1.86491    0.443199   0.124388  -0.425214  -0.946989    0.810114   
C -2.65675    1.141     -0.788376   0.52037   -0.0730294  -0.000449885
C -4.03021    1.01906   -0.779139  -0.137211  -0.178391    0.574907   
C -4.6464     0.214796   0.17724    0.499235   0.0532085  -0.0657806  
N -6.07898    0.0844066  0.184704  -0.5698     0.29413    -0.0419175  
O -6.53982   -1.01344   -0.0419339  0.147646  -0.0586824   0.149338   
O -6.74742    1.08205    0.39172    0.434038  -0.260057   -0.122065   
C -3.87244   -0.492709   1.09567   -0.463956  -0.0180457  -0.256542   
C -2.49959   -0.390111   1.05476   -0.433508   0.160966   -0.122485   
C  2.70761   -0.689339   1.08911   -0.324922  -0.0032601  -0.0405126  
C  4.06904   -0.532005   1.07601    0.197563  -0.263203   -0.214219   
H  6.2212    -0.504599  -2.12631   -0.0224031 -0.188558   -0.271901   
H  7.78056   -0.607903  -1.3421    -0.0576988  0.0635989   0.424834   
H  7.02304    0.978517  -1.63727    0.377624   0.326858   -0.34664    
H  6.99211    1.38759    1.13166   -0.134775   0.263489   -0.0414758  
H  6.33304   -0.0560164  1.96338    0.370494   0.339933   -0.459868   
H  7.81507   -0.159569   0.997499   0.163539  -0.034952    0.11403    
H  4.42356    0.361155  -2.15454    0.0569099  0.00447166 -0.276646   
H  2.02707    0.0826088 -2.11047   -0.205804   0.0814361  -0.293464   
H  0.136313  -1.48597   -0.168807  -0.640031  -0.210325   -0.133726   
H -0.0494867  1.47195    0.521057   0.286529   0.427884   -0.0504521  
H -2.20638    1.75897   -1.5479     0.162112   0.0773088   0.0307983  
H -4.6325     1.55918   -1.47864   -0.161804   0.154666   -0.25325    
H -4.37965   -1.10597    1.82173    0.0552408 -0.113235    0.0927082  
H -1.90875   -0.931281   1.77141    0.0939824 -0.0615688   0.06116    
H  2.22997   -0.979208   2.0143    -0.0866334  0.0473476   0.00349105 
H  4.62763   -0.743559   1.97413   -0.146633   0.0248002   0.0252805  
36
Energy=-233.730053703 Properties=species:S:1:pos:R:3:forces:R:3
C  1.27797   -1.09193   -5.54399  -0.0975454   0.121424   -0.0539035
N  1.31055    0.181596  -4.88272   0.28105     0.377005    0.263511 
C  1.09578    1.3556    -5.69508  -0.0682418  -0.22515    -0.32959  
C  1.30431    0.259362  -3.51593  -0.0478342   0.111436   -0.0898418
C  0.96042   -0.839673  -2.71655  -0.0867965   0.0466477  -0.0494971
C  0.965475  -0.761244  -1.34767   0.0906046   0.459747   -0.0357225
C  1.33579    0.420283  -0.691506 -0.408079   -0.32274    -0.152893 
C  1.32931    0.533379   0.742873  0.435263   -0.317262    1.00648  
C  0.866922  -0.3679     1.63488  -0.304196   -0.333338   -0.613127 
C  0.939207  -0.436365   3.08993   0.694687    1.19002     0.0396214
C -0.170472  -0.443099   3.93589  -0.0667467  -0.331174   -0.069807 
C -0.0239698 -0.350425   5.30384   0.392819   -0.0881959  -0.0812594
C  1.24813   -0.212171   5.85506  -0.00653586 -0.148615   -0.135214 
N  1.39944   -0.127211   7.28304   0.1649      0.364461   -0.0357991
O  0.588036  -0.713362   7.96646  -0.16321    -0.0675404   0.022877 
O  2.31773    0.540563   7.72551  -0.0691635  -0.234017   -0.24404  
C  2.3693    -0.206394   5.02679  -0.113703   -0.00234236  0.293787 
C  2.21294   -0.334413   3.66441  -0.0925093   0.259788    0.293466 
C  1.68221    1.51198   -1.49214   0.0185861   0.11464     0.213092 
C  1.65079    1.44845   -2.86086   0.224493   -0.0869738   0.0442546
H  1.45784   -0.935328  -6.5971    0.107336    0.0427862  -0.321175 
H  0.319134  -1.60683   -5.45268  -0.119426   -0.0477404   0.0954359
H  2.07247   -1.71702   -5.1504    0.0592861  -0.236111    0.100278 
H  1.14135    2.27332   -5.1127    0.0510595  -0.195707   -0.143216 
H  1.80891    1.41361   -6.53586  -0.0978925  -0.0500907   0.378988 
H  0.0934239  1.27821   -6.11299  -0.256404    0.173268   -0.275636 
H  0.610281  -1.74193   -3.1751    0.0643974  -0.282025   -0.141004 
H  0.668399  -1.60922   -0.766431 -0.0606239  -0.2871      0.079843 
H  1.82671    1.42401    1.09932  -0.0517693   0.152068    0.248623 
H  0.365137  -1.24011    1.26041  -0.370412   -0.26313    -0.389835 
H -1.16495   -0.563025   3.53812  -0.0402155   0.129545   -0.178104 
H -0.878218  -0.352273   5.9473   -0.259468   -0.0269736   0.220878 
H  3.33851   -0.0983559  5.48449   0.124539   -0.023393   -0.0253315
H  3.08089   -0.32031    3.03036   0.0849254  -0.0169197  -0.124498 
H  1.97935    2.4401    -1.02477  -0.0113075   0.0154541   0.068887 
H  1.96421    2.30894   -3.4307   -0.00186675  0.0282502   0.11947  
36
Energy=-233.488270408 Properties=species:S:1:pos:R:3:forces:R:3
C  0.394587 -4.89727   3.15659   -0.323365   0.46815    0.158665 
N  0.859938 -4.47671   1.86533    0.192397  -0.978834   0.0922729
C  1.02601  -5.53844   0.900548   0.331704   0.572212  -0.697432 
C  0.89081  -3.1563    1.5051    -0.0519803 -0.216086  -0.0263168
C  0.194235 -2.17828   2.22857    0.0301451 -0.106728  -0.103985 
C  0.23595  -0.855214  1.87113    0.370686   0.51758   -0.573242 
C  0.996323 -0.424839  0.775544   0.632935  -0.344656  -1.21977  
C  1.04736   0.898321  0.179432  -0.516284   0.705332   0.738632 
C  1.73361   1.39395  -0.871851  -1.06463   -0.994852   0.649194 
C  1.6387    2.7473   -1.3957     0.402532   0.452637   0.213518 
C  0.488122  3.36     -1.89355   -0.0702334 -0.128457   0.350874 
C  0.517727  4.65588  -2.36381    0.510073   0.0121917 -0.187139 
C  1.7205    5.35897  -2.37758   -0.116389  -0.252684   0.0914706
N  1.75023   6.71163  -2.86626   -0.258328   0.118638  -0.240376 
O  2.34693   7.53184  -2.20277    0.226869  -0.0413391  0.03847  
O  1.15573   6.96322  -3.8998     0.0601495 -0.238005   0.31747  
C  2.88011   4.76527  -1.88169   -0.186075   0.327469  -0.0273195
C  2.83121   3.48253  -1.38258   -0.103355   0.153827  -0.435124 
C  1.69273  -1.40245   0.0599221  0.109233  -0.540896   0.0570423
C  1.63141  -2.73007   0.394731   0.241585  -0.0899763  0.0427945
H  0.906    -4.31488   3.90839    0.146389   0.246475   0.430324 
H  0.575761 -5.94996   3.38426    0.0159165  0.183042  -0.41201  
H -0.666814 -4.68231   3.22065   -0.48435   -0.242327   0.368708 
H  1.07456  -6.53081   1.34358   -0.142061   0.253361   0.185324 
H  0.232227 -5.51259   0.133688   0.122755  -0.102298   0.210665 
H  1.97619  -5.35118   0.403107   0.121753  -0.342343  -0.293536 
H -0.449309 -2.46979   3.03343   -0.0428579 -0.0337759  0.30398  
H -0.331546 -0.137443  2.42602   -0.218225   0.257502   0.215208 
H  0.425491  1.55993   0.765291  -0.134453   0.58906   -0.161021 
H  2.35504   0.722329 -1.43357    0.389635   0.034296  -0.164481 
H -0.458551  2.84494  -1.88191    0.0113601 -0.191661   0.013017 
H -0.366362  5.11927  -2.74778   -0.284079   0.162065  -0.106888 
H  3.79347   5.33597  -1.90619    0.120135  -0.0045697  0.0877663
H  3.73073   3.02709  -1.00979    0.105533  -0.0838452  0.078872 
H  2.29553  -1.11097  -0.788482  -0.0575174 -0.117951   0.0838264
H  2.21865  -3.43812  -0.168493  -0.0876028 -0.0025539 -0.0794488
36
Energy=-233.420540751 Properties=species:S:1:pos:R:3:forces:R:3
C  6.22936    -1.43789  -2.15984    0.310522    0.170382   0.160399 
N  5.44412    -2.11585  -1.16766    0.0546074   0.369559  -0.214053 
C  6.10886    -3.16854  -0.435793  -0.667686   -0.164054   0.298387 
C  4.22959    -1.61653  -0.780598   0.0678431  -0.168745   0.151939 
C  3.84802    -0.299034 -1.06998   -0.0976265  -0.0264797  0.213748 
C  2.62652     0.194471 -0.689987  -0.0711376  -0.414603   0.236072 
C  1.70002    -0.60911  -0.0120898  0.451478    0.337967   0.023516 
C  0.422014   -0.10589   0.416784  -1.08947     0.557106  -0.198857 
C -0.00617943  1.17399   0.398722   0.968288   -0.227569  -0.10278  
C -1.30575     1.77144   0.677913  -0.847132   -0.958701   0.242181 
C -1.60414     2.46069   1.85392    0.210982    0.173643  -0.210192 
C -2.89007     2.87456   2.13033   -0.310676   -0.258734  -0.338516 
C -3.91967     2.5722    1.24167    0.50963     0.058266  -0.095084 
N -5.2562      3.01592   1.53508   -0.535429    0.10649   -0.246257 
O -5.79591     2.56821   2.52364    0.185371    0.0619715  0.111337 
O -5.77728     3.80097   0.76234    0.329028   -0.324507   0.136702 
C -3.6412      1.88714   0.0600444 -0.288364    0.462343   0.194289 
C -2.34715     1.50907  -0.221786  -0.0529527  -0.0768184  0.318686 
C  2.08271    -1.92312   0.270339  -0.273882    0.0458354  0.0878997
C  3.31351    -2.41309  -0.0810443  0.00189281 -0.073369  -0.173621 
H  7.20966    -1.26338  -1.74214    0.579358    0.186945   0.0114777
H  5.82571    -0.46675  -2.45441    0.0334882  -0.448666  -0.0639603
H  6.33737    -2.07361  -3.03224    0.00246577 -0.0935546 -0.34052  
H  7.00138    -3.54924  -0.927646  -0.0908982   0.313548  -0.14499  
H  6.35844    -2.84911   0.591096   0.0506246  -0.0285907 -0.268056 
H  5.39472    -3.98736  -0.365808   0.199578   -0.333954   0.150894 
H  4.54804     0.368575 -1.52955   -0.0111657   0.237133  -0.145063 
H  2.37759     1.21396  -0.899351  -0.00542865  0.280901  -0.129911 
H -0.262882   -0.889363  0.707944  -0.2291      0.0223555  0.194535 
H  0.693411    1.93858   0.118091   0.512461    0.237935  -0.0690933
H -0.825366    2.72038   2.55226    0.137725   -0.1465     0.0246324
H -3.11379     3.39921   3.03502   -0.0513542   0.185588   0.289407 
H -4.45953     1.66933  -0.605847   0.0150877  -0.0391964 -0.15658  
H -2.14033     0.973254 -1.13045    0.0729338  -0.100849  -0.0989609
H  1.39453    -2.5772    0.78677   -0.0599046   0.0241275  0.035427 
H  3.54318    -3.44607   0.127764  -0.0111578   0.0527942  0.11497  
36
Energy=-233.382580421 Properties=species:S:1:pos:R:3:forces:R:3
C  1.60735  -4.8741   -3.11239   -0.273741   -0.145208  -0.19652   
N  1.33764  -3.48749  -3.36726   -0.24677     0.284649   0.0432399 
C  0.953661 -3.11807  -4.70908    0.69919     0.115946  -0.149216  
C  1.19787  -2.60443  -2.3305    -0.0991924   0.134587   0.0600685 
C  0.994187 -3.03982  -1.01365   -0.0806648   0.196748  -0.189653  
C  0.865168 -2.15274   0.0238754 -0.143412    0.959289   0.119205  
C  0.952439 -0.770612 -0.190144   0.502794    0.0694659 -1.00591   
C  0.796412  0.31599   0.755302   0.151259    0.44085    1.34824   
C  1.66086   1.30927   1.05179   -1.17082    -0.938165  -1.20355   
C  1.42784   2.4021    1.98328    0.140118    0.0812498  0.717374  
C  0.476842  3.41499   1.85387   -0.127648   -0.370765  -0.0487736 
C  0.351671  4.40096   2.80965    0.517483    0.0407137  0.190049  
C  1.20913   4.41212   3.90776   -0.072581   -0.182305  -0.25495   
N  1.07654   5.4398    4.90558   -0.160211    0.35783   -0.0571108 
O  1.10289   5.09631   6.06762    0.188695   -0.110447   0.0488244 
O  0.919384  6.58866   4.53092   -0.00963618 -0.41572   -0.0695864 
C  2.16364   3.40719   4.05641   -0.247299    0.241384   0.202505  
C  2.2564    2.40803   3.113      0.0152456   0.439993  -0.0648147 
C  1.16006  -0.341143 -1.50364    0.18147    -0.0608882 -0.0922812 
C  1.2605   -1.22188  -2.54894    0.18887    -0.158668  -0.0983642 
H  1.23093  -5.44776  -3.94614   -0.083822   -0.318639  -0.222331  
H  1.12213  -5.25611  -2.21159    0.108789    0.0443489 -0.165184  
H  2.67946  -5.02688  -3.04817    0.311522   -0.158456   0.17754   
H -0.11883  -3.18389  -4.87902   -0.266607    0.0931662  0.103813  
H  1.30667  -2.10108  -4.95391   -0.23856    -0.53614    0.0356288 
H  1.44018  -3.81302  -5.3915     0.0485785   0.0689494 -0.150737  
H  0.857898 -4.08304  -0.813554   0.115582   -0.157644   0.216278  
H  0.680042 -2.51642   1.01313   -0.0317449  -0.134853   0.363757  
H -0.129353  0.23739   1.30709   -0.13829     0.201649   0.352747  
H  2.58033   1.3625    0.49997    0.410058   -0.0691045 -0.0193307 
H -0.20871   3.42317   1.02227    0.0526347  -0.097819  -0.152123  
H -0.376462  5.17706   2.70349   -0.246243    0.240276  -0.0158698 
H  2.81079   3.44445   4.91683    0.0698319  -0.105633   0.073174  
H  3.00047   1.64089   3.22876    0.0780013  -0.132973  -0.00704144
H  1.23892   0.716807 -1.71014   -0.031216    0.0134697  0.0545804 
H  1.45832  -0.838395 -3.53747   -0.111665    0.0688635  0.0563212 
36
Energy=-233.435916464 Properties=species:S:1:pos:R:3:forces:R:3
C  2.91396   -4.52768  -3.29307  -0.34581    -0.0626598  -0.0365889 
N  2.98216   -3.09363  -3.29387   0.543335   -0.236744   -0.165663  
C  3.50396   -2.48218  -4.49352  -0.423094    0.315033   -0.0140989 
C  2.38957   -2.35643  -2.30414   0.0557862   0.00232912 -0.0934265 
C  1.42715   -2.91     -1.44832   0.088508    0.0929009  -0.134612  
C  0.843394  -2.1716   -0.451312 -0.0559212   0.868358    0.30989   
C  1.20271   -0.834434 -0.23553   0.727905    1.07368    -0.608787  
C  0.621553   0.129029  0.681821 -0.701703   -0.187343    1.16906   
C  1.06917    1.32316   1.12393   0.523439   -1.11509    -0.771464  
C  0.508419   2.25961   2.08683  -1.18914    -0.119761    0.245821  
C  0.690945   2.12638   3.46379   0.181894    0.0635358  -0.085273  
C  0.0378014  2.95412   4.35237  -0.322025    0.167403   -0.27077   
C -0.847499   3.91868   3.87585   0.304283   -0.0684026  -0.105153  
N -1.51643    4.7851    4.80918  -0.267828    0.243036   -0.192527  
O -1.87205    4.30847   5.86529   0.154275   -0.0863217   0.108598  
O -1.70435    5.94283   4.47858   0.0857025  -0.356275   -0.0704785 
C -1.04099    4.06933   2.50364   0.114219    0.260764    0.351219  
C -0.356798   3.25972   1.62424  -0.0244014  -0.128812    0.204204  
C  2.16575   -0.287958 -1.08802   0.293272   -0.181093   -0.323819  
C  2.73132   -1.01234  -2.10479   0.30682    -0.0688869  -0.044355  
H  1.87149   -4.80215  -3.35505  -0.507495   -0.548113   -0.14874   
H  3.32017   -5.00057  -2.39631   0.186034    0.236519    0.0346864 
H  3.42082   -4.90786  -4.17365   0.123917   -0.10253     0.0920852 
H  4.50956   -2.08831  -4.36284   0.270391   -0.0932609  -0.00343078
H  3.48353   -3.1688   -5.35779   0.0223247   0.212789    0.541448  
H  2.84673   -1.64381  -4.71832   0.02221     0.222381   -0.293253  
H  1.07667   -3.90785  -1.61684   0.0205852  -0.291564    0.110423  
H  0.0897429 -2.61497   0.16561  -0.276134   -0.179674    0.230605  
H -0.303029  -0.26858   1.07519  -0.326927    0.237784    0.422555  
H  1.99596    1.69475   0.72927   0.474403    0.0714869  -0.193851  
H  1.38025    1.39853   3.85965  -0.00151015 -0.172458   -0.113148  
H  0.178513   2.84509   5.40692   0.055681   -0.00026614  0.345336  
H -1.73183    4.82466   2.1679   -0.0204988   0.0616548  -0.116575  
H -0.517101   3.37493   0.567563 -0.0145154  -0.0359938  -0.161909  
H  2.47473    0.738659 -0.951239 -0.0371061  -0.090493   -0.103699  
H  3.49733   -0.553086 -2.70954  -0.0408767  -0.00391445 -0.114311  
36
Energy=-233.656469045 Properties=species:S:1:pos:R:3:forces:R:3
C  0.820626   2.02994    5.32663  -0.319425   -0.022511   -0.23346  
N  1.32855    0.773522   4.85271   0.107803    0.32341     0.419413 
C  1.63141   -0.203014   5.87247  -0.216646   -0.308032   -0.203946 
C  1.31829    0.450651   3.52235   0.053156    0.0114599   0.177714 
C  0.533895   1.15546    2.59871  -0.0123164  -0.239721   -0.173012 
C  0.534157   0.836097   1.26528   0.301397   -0.291008    0.0951544
C  1.33766   -0.199102   0.768867 -0.261455    0.0577082   0.0988873
C  1.37272   -0.565273  -0.621913  0.22316     0.285383   -0.506852 
C  0.831858   0.125044  -1.64793   0.720314   -0.286762    0.508952 
C  1.01699   -0.164365  -3.0595   -0.506433   -0.165722   -0.0296696
C  2.21753   -0.571997  -3.64228  -0.0333957  -0.266257    0.190076 
C  2.30141   -0.830915  -4.99404  -0.399846    0.337222   -0.175065 
C  1.18161   -0.650719  -5.80321   0.0562426  -0.111476    0.480318 
N  1.27746   -0.93153   -7.21078  -0.331805   -0.166455   -0.459324 
O  1.98925   -0.216569  -7.88248   0.164681   -0.0308604   0.146121 
O  0.621798  -1.85939   -7.65138   0.11245     0.318334    0.308612 
C -0.0275617 -0.246993  -5.23931   0.190714   -0.236176   -0.313458 
C -0.108187  -0.0246923 -3.88247   0.275634    0.239169   -0.301995 
C  2.1214    -0.896075   1.69234  -0.0579172  -0.198247   -0.133514 
C  2.10317   -0.600626   3.03055   0.169543    0.102249    0.144816 
H  0.302102   2.50453    4.50699  -0.118017    0.387902    0.145211 
H  1.58231    2.7302     5.67634   0.235683   -0.236472    0.106108 
H  0.104621   1.83645    6.11832  -0.150583    0.181056    0.279478 
H  2.69901   -0.383035   5.97867   0.195398    0.127865    0.147303 
H  1.20089    0.0659595  6.85284   0.248016    0.0943354  -0.548665 
H  1.16918   -1.13443    5.54973  -0.00269461 -0.341913    0.172223 
H -0.142257   1.91139    2.94267  -0.157323    0.224992   -0.141911 
H -0.0990641  1.37379    0.590691 -0.219629    0.18809    -0.101052 
H  1.94716   -1.45701   -0.82808   0.0575713  -0.0750191  -0.147198 
H  0.254693   1.00143   -1.42078  -0.270551    0.150204   -0.0981876
H  3.09558   -0.73308   -3.0384    0.00499391  0.108441    0.150405 
H  3.2251    -1.13944   -5.43607   0.301698   -0.118706   -0.121211 
H -0.874476  -0.117333  -5.89233  -0.160206   -0.00754699  0.047243 
H -1.04124    0.295066  -3.45502  -0.126584    0.0225423   0.078678 
H  2.75954   -1.69796    1.34901  -0.0048494  -0.0180634  -0.0553619
H  2.75611   -1.14516    3.69429  -0.0687753  -0.0394154   0.0471684
36
Energy=-233.702154287 Properties=species:S:1:pos:R:3:forces:R:3
C  1.15136    -4.94406  -2.72021   -0.00890908  0.130662  -0.118845 
N  2.011      -4.49873  -1.66054    0.00154619 -0.376427  -0.429544 
C  3.20772    -5.27778  -1.44466    0.264515    0.535798   0.685624 
C  1.83083    -3.26964  -1.08514    0.230547   -0.109295  -0.0107487
C  1.03216    -2.28531  -1.68378    0.0759786  -0.0534098 -0.0476495
C  0.845404   -1.05909  -1.09938    0.351906   -0.0628767  0.266783 
C  1.43224    -0.748194  0.134573   0.191409    0.155446  -0.654352 
C  1.28191     0.55027   0.737762  -0.562422    0.568098   0.573563 
C  0.97136     1.72069   0.141569  -0.478517    0.228326  -0.939827 
C  0.587565    3.02476   0.675993   0.708795   -1.02918    1.22002  
C  0.689739    4.25388   0.0233688 -0.168806   -0.133401  -0.277616 
C  0.438624    5.43602   0.687302  -0.173856   -0.305703   0.280798 
C  0.111208    5.41233   2.04135   -0.0490077  -0.0415339 -0.270631 
N -0.150712    6.65016   2.72586   -0.259005    0.0680329 -0.0588663
O  0.313434    6.79011   3.83671    0.0401045  -0.116621   0.159605 
O -0.845445    7.47681   2.1611     0.2995     -0.22504   -0.0794427
C  0.00122169  4.19428   2.71018    0.0160121   0.260508   0.0590194
C  0.220534    3.01804   2.02805    0.0135789   0.615058   0.345866 
C  2.22389    -1.7339    0.729973  -0.0472489   0.134151   0.254514 
C  2.43799    -2.95067   0.136624  -0.121101   -0.127357   0.0946859
H  1.38028    -5.97726  -2.93469   -0.0334124  -0.290071  -0.0517328
H  1.27861    -4.38488  -3.64969   -0.025391    0.127907  -0.103926 
H  0.119645   -4.88352  -2.39039   -0.277078    0.0983142 -0.078507 
H  3.179      -6.26349  -1.904     -0.19788     0.228702  -0.112859 
H  4.107      -4.73547  -1.78527   -0.1891     -0.194213  -0.0166144
H  3.29012    -5.41662  -0.367957   0.32051    -0.270447   0.116961 
H  0.616548   -2.45639  -2.65585   -0.249748   -0.124039  -0.17217  
H  0.254454   -0.318569 -1.59694   -0.217355    0.174799  -0.153846 
H  1.35856     0.508574  1.81483    0.218745    0.182159   0.198733 
H  0.911955    1.74346  -0.930219   0.19483    -0.257685  -0.559396 
H  0.927322    4.30123  -1.02683    0.168418   -0.122524  -0.0774796
H  0.522114    6.3755    0.183129  -0.0147908   0.290924  -0.169991 
H -0.253952    4.21056   3.75666   -0.0426954  -0.0801296  0.100179 
H  0.142868    2.08244   2.55165   -0.0872291  -0.0396561  0.0401345
H  2.68976    -1.5357    1.68486    0.014642    0.0719154  0.0239164
H  3.02696    -3.68903   0.657529   0.0925177   0.0888073 -0.0363545
36
Energy=-233.572439723 Properties=species:S:1:pos:R:3:forces:R:3
C  3.58777  -0.12485   5.17457  -0.354728   0.180623   0.0723682
N  3.13832  -1.19976   4.33568   0.615725  -0.0948497  0.258444 
C  3.16564  -2.51969   4.92059  -0.365775  -0.0906828 -0.0297712
C  2.52542  -0.956145  3.13601   0.102915  -0.113751   0.144243 
C  2.00815   0.306714  2.81544  -0.0860623 -0.0756641 -0.0216467
C  1.40431   0.549913  1.60869   0.120792  -0.356243  -0.230117 
C  1.29837  -0.453955  0.636727 -0.0603101  0.144601   0.172449 
C  0.694431 -0.260217 -0.654925 -0.180021   0.356839  -0.633328 
C  0.591175  0.912909 -1.31439   0.58762    0.957749  -0.186402 
C  0.187204  1.22207  -2.68409  -0.688532  -1.4951     0.62521  
C  0.181779  2.46816  -3.31203   0.278984   0.0219123  0.252089 
C -0.354295  2.62847  -4.57229  -0.0268854 -0.50168   -0.0385734
C -0.933377  1.53976  -5.22082   0.309308   0.147264   0.253425 
N -1.48744   1.71638  -6.53655   0.0961402 -0.071076  -0.424787 
O -2.66292   1.46592  -6.69316  -0.0458725 -0.117749   0.101301 
O -0.737889  2.08398  -7.42425  -0.128404   0.0650252  0.43779  
C -0.935023  0.286141 -4.6113   -0.126306   0.142693  -0.239787 
C -0.365728  0.130766 -3.36683  -0.366552   0.18669   -0.716614 
C  1.81937  -1.71003   0.958683 -0.229673  -0.15482   -0.048371 
C  2.39778  -1.96707   2.17433   0.202554  -0.0490269  0.0289685
H  2.7726    0.577309  5.26612  -0.206475   0.496908   0.402595 
H  4.44744   0.42629   4.78723   0.112049  -0.213289  -0.159527 
H  3.81364  -0.517349  6.16037   0.148397   0.113548   0.0313887
H  3.76902  -3.21912   4.34599   0.250867  -0.044493   0.0336144
H  3.50922  -2.50766   5.96971  -0.0542374  0.111009  -0.63944  
H  2.13901  -2.88203   4.91026  -0.180573  -0.381327   0.121578 
H  2.01048   1.08477   3.55134   0.107371   0.271235   0.0563252
H  0.992468  1.51672   1.40664  -0.137987   0.292241  -0.0103351
H  0.338694 -1.16546  -1.12574   0.165166  -0.135061  -0.0253856
H  0.939558  1.80231  -0.824118  0.263403   0.261515   0.438519 
H  0.63533   3.32429  -2.83987  -0.0322048  0.041071   0.205965 
H -0.359186  3.58664  -5.04733   0.0547956  0.300203  -0.146441 
H -1.39025  -0.534991 -5.13953  -0.0125324 -0.147883   0.0181172
H -0.378104 -0.836653 -2.89833  -0.0304997 -0.0424867 -0.10366  
H  1.76272  -2.50996   0.234094 -0.0225427  0.0103407 -0.048311 
H  2.81761  -2.94376   2.35658  -0.0799118 -0.016286   0.0481057
36
Energy=-233.012942851 Properties=species:S:1:pos:R:3:forces:R:3
C -6.49974   1.72201    -1.77473    0.364695   0.35653     0.561137 
N -5.51546   0.72883    -2.14843   -2.52452    0.623934   -1.15825  
C -6.25824  -0.35117    -2.75569    0.0577496 -0.779829   -1.32385  
C -4.36552   0.507982   -1.45561    1.70963    0.928897    0.276862 
C -3.2502    1.38241    -1.64331   -0.509263  -0.659169    0.114382 
C -2.03755   1.09282    -1.01872   -0.917451   0.181226   -0.819503 
C -1.89376  -0.00809061 -0.171933   0.437356   0.598575   -0.286949 
C -0.684951 -0.426192    0.486349  -0.0178747  0.282693   -0.0168146
C  0.396469  0.322336    0.730952   0.371065   0.08384    -0.0491518
C  1.63763  -0.114343    1.34668   -0.573446  -0.563619   -0.110123 
C  2.02156  -1.47798     1.41261   -0.730816   0.601912   -0.18662  
C  3.2544   -1.86274     1.84729    0.59711    2.27995     0.492522 
C  4.15247  -0.832557    2.26649   -0.793514  -0.766115    0.0218027
N  5.4522   -1.23393     2.73675   -0.30899    1.72339    -0.689763 
O  5.75794  -2.39107     2.66549    0.203923  -0.942478    0.184326 
O  6.18975  -0.326621    3.08912    0.065372  -0.275136    0.245199 
C  3.73891   0.517358    2.27125    2.18721   -1.0807      0.842463 
C  2.50386   0.847339    1.85951   -0.606674   0.0492939  -0.807092 
C -3.03622  -0.731872    0.0812253 -0.277725  -1.39874     1.44643  
C -4.21841  -0.53184    -0.540941  -0.622113   1.02175    -0.470257 
H -7.38377   1.28073    -1.29799    0.0875051 -0.146278    0.0369521
H -6.83958   2.28213    -2.63172   -0.0388548  0.189466   -0.423037 
H -6.0804    2.39941    -1.05783    0.343951   0.573638    0.349682 
H -6.21348  -1.23889    -2.18747   -0.11046   -1.19654     1.1546   
H -7.36603  -0.170196   -2.94222    1.65834    0.217528    0.0253358
H -5.7258   -0.672632   -3.68242   -0.600913   0.552238    0.0411022
H -3.37357   2.25019    -2.30933    0.186209  -0.562875    0.451772 
H -1.21929   1.70024    -1.32443    0.620893   0.291533    0.202025 
H -0.73717  -1.41957     0.867945   0.0769832 -0.593586    0.191633 
H  0.369338  1.35303     0.409283   0.121878   0.130201    0.0763834
H  1.31939  -2.23639     1.11024   -0.0693133 -0.00588119 -0.183016 
H  3.52473  -2.8741      1.86162    0.492486  -0.991713    0.11427  
H  4.43423   1.28981     2.61244   -0.16044   -0.447332   -0.0601177
H  2.27345   1.8823      1.83351   -0.522217   0.629774   -0.0424618
H -3.03113  -1.46036     0.90014    0.187609   0.0421551  -0.359897 
H -5.13649  -0.945536   -0.209482  -0.385386  -0.948523    0.15802  
36
Energy=-232.350175161 Properties=species:S:1:pos:R:3:forces:R:3
C -3.55104    5.41529   0.247881   0.455926  -0.208774  -0.582825  
N -3.51188    4.18096   1.00271   -1.55988    2.42843    0.48077   
C -3.7274     4.55641   2.38092   -0.942803  -0.48906    1.13627   
C -2.74308    3.11154   0.661481   0.0390155 -1.44097   -1.41357   
C -3.18602    2.22466  -0.368589   0.353769   0.457867   0.662332  
C -2.45431    1.06954  -0.642046  -0.812821   0.747894   0.497678  
C -1.268      0.776262  0.0335148 -1.01549   -0.979664  -0.0735572 
C -0.572903  -0.502876  0.0300785  0.629248  -0.185472  -1.44692   
C -0.870962  -1.58468  -0.698244  -1.44921   -0.650749  -0.673305  
C -0.321771  -2.94005  -0.96479    1.90392    1.19485    0.807345  
C  0.889611  -2.99087  -1.70048   -0.793162   0.351989   0.206309  
C  1.70321   -4.08382  -1.68082   -1.54107   -1.5131     1.24315   
C  1.27589   -5.20502  -0.903728  -0.0242353  0.790877   0.0311674 
N  2.14176   -6.35383  -0.819016  -0.388465   0.723251  -1.59579   
O  1.91814   -7.22004  -0.0207561 -0.0747105 -0.365039   0.744001  
O  2.98147   -6.40566  -1.7042     0.322377  -0.222716   0.413784  
C  0.0328052 -5.17853  -0.234879   1.80356   -1.92017   -0.43716   
C -0.749235  -4.0889   -0.304781  -0.50103    1.42138   -0.0108758 
C -0.818206   1.73397   0.913076   1.97295    0.0655133  0.65491   
C -1.51482    2.83857   1.25843   -0.814125   0.857787  -0.720652  
H -2.95524    6.21168   0.710818   0.0994819 -0.0911224  0.115638  
H -4.55995    5.78321   0.14594   -0.461044   0.0223077 -0.00924383
H -3.13517    5.25949  -0.727536   0.122151  -0.150973  -0.724115  
H -2.86128    4.4314    2.9701     1.5241     0.0883319  0.725505  
H -4.06976    5.62423   2.57404    0.0849054 -1.54398   -0.666577  
H -4.40758    3.80798   2.85304   -0.227052   0.697566  -0.358392  
H -4.12015    2.46567  -0.898857   0.629505  -0.242127   0.292569  
H -2.92422    0.388879 -1.31127    0.0998606 -0.488318  -0.502787  
H  0.384845  -0.423114  0.489976   0.513898  -0.312476   0.599362  
H -1.81375   -1.58346  -1.2252    -0.615005   0.454639  -0.0570663 
H  1.17923   -2.14065  -2.29454    0.0182624  0.231692   0.128122  
H  2.60618   -4.08784  -2.21068    0.992292  -0.223591  -0.456342  
H -0.285192  -6.05298   0.340247   0.261826   0.271304  -0.27105   
H -1.64359   -4.10983   0.264962  -0.733757   0.31348    0.262468  
H  0.20507    1.66008   1.2988    -0.340349  -0.246679   0.0829907 
H -1.09315    3.66519   1.77105    0.467152   0.155819   0.915857  
36
Energy=-228.585552982 Properties=species:S:1:pos:R:3:forces:R:3
C -4.29998    4.72541  -1.84548   -1.00579   -0.599359    0.240764 
N -3.38915    4.28913  -0.808564   0.171386   2.47311    -0.316598 
C -2.32428    5.26357  -0.727933   0.486762   0.808594   -0.684281 
C -3.12453    2.97941  -0.552146  -1.16183   -1.88756     0.965099 
C -4.04526    2.21375   0.228777   0.875362   0.523447   -0.797556 
C -3.72172    0.904807  0.5844     0.63147   -0.238026    0.599772 
C -2.5376     0.300589  0.157195   4.01681    1.06863     0.141518 
C -1.21246   -0.777084  0.28142   -4.05574   -2.5474      2.70123  
C  0.0482395 -1.15566   0.519986   1.5636     1.51278    -1.12718  
C  0.829459  -2.45536   0.514329  -2.2448     0.353035    1.02633  
C  1.91514   -2.71752   1.38831   -0.672358   1.20579    -0.677675 
C  2.24207   -3.98181   1.77763   -1.55912   -1.21708    -1.71625  
C  1.45955   -5.05395   1.24686    0.532637   0.842926   -0.202828 
N  1.79223   -6.40118   1.6295    -1.47035    0.435727    0.584966 
O  2.94529   -6.66023   1.83171    0.84835   -0.226006   -0.0101178
O  0.851617  -7.15459   1.82694    0.300668   0.00784046 -0.384443 
C  0.428766  -4.79417   0.317703   1.09111   -2.36485     0.826679 
C  0.159625  -3.5332   -0.0581737 -0.183697   0.732599    0.173494 
C -1.75846    1.03613  -0.705975   0.771328   0.977671   -2.2464   
C -1.99361    2.32516  -1.03429   -1.23783    1.00684    -0.628318 
H -5.29723    4.95313  -1.44902   -0.0235535 -0.153817    0.150778 
H -4.42053    3.98226  -2.61804   -0.0471192 -0.382119   -0.366012 
H -3.93923    5.63321  -2.28641    0.117005   0.246273   -0.414531 
H -1.95534    5.38592   0.252803   0.525928  -0.501996    1.43879  
H -1.40279    5.11279  -1.37822   -1.13242    0.132473    0.234342 
H -2.79576    6.26102  -0.896658   0.626517  -0.638677   -0.304271 
H -4.97819    2.69666   0.557869   0.582982  -0.512756   -0.188848 
H -4.38209    0.454583  1.28667   -0.314456  -0.622338    0.346447 
H -2.0082    -1.47141   0.422361   0.383018  -2.59999    -0.254607 
H  0.814179  -0.39671   0.457879   0.167603   0.859554    0.388207 
H  2.50205   -1.89396   1.75832   -0.113444   0.223063    0.182126 
H  3.03119   -4.14851   2.44518    0.791468  -0.383109    0.668178 
H -0.147437  -5.62931  -0.0910814  0.332975   0.194542    0.23862  
H -0.662456  -3.39941  -0.714832  -0.462499   0.448435   -0.463704 
H -0.943529   0.535479 -1.2413    -0.133458   0.489271    0.114382 
H -1.52002    2.82388  -1.84105    1.0015     0.332479   -0.238104 
36
Energy=-230.675651103 Properties=species:S:1:pos:R:3:forces:R:3
C -3.8655    5.06683   0.92796    0.663109  -0.236065   -0.688844 
N -4.18177   3.70728   1.31069   -1.37863    2.69782     0.81373  
C -4.66016   3.78754   2.67142   -1.09848   -0.440281    0.847816 
C -3.5129    2.61611   0.84906    0.221296  -1.14625    -1.80643  
C -3.81897   2.09785  -0.447682   0.0694202  0.00888835  1.27364  
C -3.21397   0.91665  -0.87571   -0.0701493 -0.254084    0.138041 
C -2.27596   0.246354 -0.0879446  3.5279     0.69034     0.605187 
C -1.07093  -0.797161 -0.0529205 -3.1852    -1.00273    -2.7403   
C  0.233018 -0.984556 -0.285699   0.0744252  1.33176     0.198238 
C  0.962328 -2.19653  -0.629473  -1.30532   -0.696923    0.712264 
C  0.267977 -3.43115  -0.699087   0.113958   0.894784    0.229514 
C  0.84411  -4.55827  -1.20362    2.32379    0.989287   -0.451325 
C  2.2011   -4.46052  -1.64243   -1.33386    0.608123    0.260954 
N  2.79127  -5.64513  -2.21045    1.19297    0.0970376   1.08957  
O  2.81729  -5.80471  -3.39848   -0.31006   -0.0221227  -0.48327  
O  3.33501  -6.36444  -1.38687   -0.334543  -0.0763754  -0.357016 
C  2.91234  -3.24919  -1.50045    0.69202   -2.71453    -0.97869  
C  2.31146  -2.17054  -0.972051  -1.09233    1.03099     0.221792 
C -1.91752   0.865637  1.08728    0.889327   0.515592    1.55751  
C -2.51303   1.97511   1.57629   -0.855626   1.30336    -0.213189 
H -2.97095   5.45146   1.43332    0.130083  -0.0432494   0.198678 
H -4.6784    5.73974   1.15167   -0.357479   0.00729363 -0.0403328
H -3.65627   5.10783  -0.122374   0.0661761  0.0463073  -0.747513 
H -4.0321    3.27899   3.34954    1.22839   -0.533279    0.980759 
H -4.79111   4.83005   3.10818   -0.0406969 -1.32143    -0.994184 
H -5.59173   3.17884   2.75715    0.0211316  0.791601   -0.168654 
H -4.55655   2.63487  -1.06368    0.512824  -0.509264    0.324307 
H -3.60261   0.516407 -1.78165    0.240566  -0.345408   -0.724958 
H -1.72597  -1.63638  -0.0106406  0.197036  -1.678       0.0406168
H  0.876895 -0.119493 -0.225571   0.123031   0.354027   -0.370757 
H -0.747004 -3.48356  -0.34312   -0.0917732  0.0858199  -0.0512785
H  0.302619 -5.45188  -1.26983   -0.408355  -1.03433    -0.137397 
H  3.95556  -3.19884  -1.8256    -0.40802   -0.135444    0.119931 
H  2.88116  -1.27634  -0.944457   0.171224   0.762701    0.26068  
H -1.03629   0.503738  1.62932   -0.43689    0.0830737   0.0499776
H -2.11289   2.56023   2.36457    0.248739  -0.109035    1.03093  
36
Energy=-228.196841574 Properties=species:S:1:pos:R:3:forces:R:3
C -7.03566   0.305661  -0.741637    0.578177   -0.496817   -0.624096  
N -6.09332   0.313354   0.356914   -2.97527     0.790936   -0.0185052 
C -6.47251   1.43345    1.18667    -0.320213    0.364308    1.34947   
C -4.79874  -0.0903228  0.246296    1.08117    -1.72431    -0.265993  
C -4.4909   -1.4862     0.269823    0.00527351  1.21266     0.0985604 
C -3.15797  -1.89581    0.26787     0.511859    0.00908048  0.495865  
C -2.10897  -0.977067   0.195494    1.38023     4.20198    -0.356399  
C -0.507555 -0.386422   0.16343     0.362152   -6.12501     1.06557   
C  0.5053    0.477623   0.0324892  -1.85192     0.24562    -2.09504   
C  1.90673   0.107798  -0.32912    -0.225085    0.0463801   1.24597   
C  2.76391   0.494497  -1.39071    -1.9127      0.118882    0.570449  
C  4.11553   0.334303  -1.3248      0.274689   -1.22666     2.46945   
C  4.64697  -0.270244  -0.143434   -0.929895    0.112576   -0.308949  
N  6.071    -0.442952  -0.00943919 -0.0932135   1.2215     -1.08475   
O  6.50515  -1.55594    0.0920981   0.178279   -0.682338    0.513223  
O  6.74009   0.567662  -0.158897   -0.110664   -0.331672    0.251068  
C  3.78353  -0.723171   0.877674    2.75822    -0.443419   -0.432518  
C  2.45486  -0.568638   0.757238   -0.290244    0.315931   -0.233136  
C -2.46753   0.341405   0.0335815  -1.22562     2.42895    -0.818586  
C -3.7377    0.797838   0.0886494  -1.75938    -0.18808    -0.367556  
H -6.87288   1.13205   -1.44457     0.110721    0.21531     0.00735307
H -8.05316   0.375116  -0.390161   -0.20256    -0.153005    0.257137  
H -6.92236  -0.596298  -1.30935     0.0189929  -0.665682   -0.3542    
H -5.7098    2.15875    1.25843     1.13568     1.16827    -0.250871  
H -7.40459   2.0082     0.877453    1.07133    -1.18372     0.374649  
H -6.52783   1.08707    2.24622    -0.627477    0.0159326  -0.51453   
H -5.32415  -2.20366    0.322798    0.704444    0.355741   -0.0495445 
H -3.00794  -2.93527    0.438121    0.421683   -0.680941   -0.139251  
H -0.305365 -1.40567    0.398819    2.66302    -1.07496    -0.194543  
H  0.254098  1.5182    -0.111126    0.166835    0.467658   -0.241689  
H  2.3369    0.929076  -2.27866    -0.144421    0.188272   -0.0345388 
H  4.73059   0.652272  -2.11012     0.78151     0.256415   -0.723313  
H  4.2078   -1.1995     1.76631    -0.00637172  0.18853    -0.398952  
H  1.8648   -0.878142   1.58244    -0.6604     -0.149412    0.340057  
H -1.6978    1.06879   -0.24882    -1.00955     0.155337    0.173096  
H -4.03099   1.76504   -0.231312    0.14071     1.04576     0.295055  
36
Energy=-229.594513642 Properties=species:S:1:pos:R:3:forces:R:3
C -5.4176   -0.968856   3.9375     0.384104  -0.640074  -0.556198  
N -4.32871  -0.0214928  3.82948   -2.40902    0.0228593  1.71823   
C -4.89802   1.2653     4.15655    0.013959   1.03476    0.863043  
C -3.30414  -0.144309   2.94272    1.70616   -1.20444   -0.335645  
C -2.22256  -1.03281    3.23352   -0.601467   1.07335   -0.283339  
C -1.12088  -1.07641    2.37978    0.381185   0.289498  -0.10952   
C -1.06441  -0.30665    1.21616   -2.0757     0.869917  -3.77344   
C -0.461483  0.10237   -0.273551   3.6471    -2.73107    3.48201   
C -0.537988  0.213163  -1.60452   -0.959017  -0.405252   1.17559   
C  0.579601  0.214651  -2.53275    0.496088   0.319526   0.620908  
C  1.83724  -0.372474  -2.24136   -1.14808    0.387357   0.433267  
C  2.81493  -0.494045  -3.18275   -1.16117    1.12908   -2.11775   
C  2.53698   0.0218038 -4.48666   -0.608669   0.170048   1.00703   
N  3.53199  -0.0881718 -5.52229    0.202535  -1.4629     0.404689  
O  4.2722    0.839221  -5.69427    0.182205   0.678253  -0.324013  
O  3.63185  -1.18263   -6.05478   -0.159537   0.556844   0.0170551 
C  1.31291   0.673791  -4.75101    2.33412   -0.43882   -1.47532   
C  0.388801  0.794533  -3.78395   -0.752025  -0.5692     0.817429  
C -2.19212   0.422175   0.915744  -2.05168    1.07527   -0.509457  
C -3.25937   0.54662    1.73438   -1.00209   -0.507967   1.2335    
H -6.17555  -0.833079   3.15608   -0.0531464  0.172817  -0.14797   
H -5.91706  -0.889833   4.89037    0.0745025  0.0598023  0.367875  
H -5.043    -1.96617    3.82043    0.27558   -0.69566    0.0172292 
H -4.71522   1.99114    3.41312    0.119748   0.85551   -1.3528    
H -6.02082   1.29835    4.3381     1.52932   -0.392151  -0.00607515
H -4.32398   1.69648    5.01109   -0.691333  -0.444965   0.0911    
H -2.27719  -1.63894    4.15084    0.209577   0.367961  -0.672366  
H -0.296732 -1.64489    2.73976    0.587424  -0.56331   -0.211208  
H  0.488912  0.143687   0.206232   2.04526    0.461317  -1.02254   
H -1.52415   0.262562  -2.04221   -0.106107  -0.150982  -0.38274   
H  2.02939  -0.735112  -1.24576   -0.126013  -0.115396   0.0949882 
H  3.72569  -0.955627  -2.95126    1.01739   -0.446982   0.0611744 
H  1.12562   1.07785   -5.75013    0.200806  -0.151342   0.363892  
H -0.531222  1.24383   -4.06073   -0.712819   0.364671   0.160639  
H -2.28765   0.862417  -0.0834539 -0.353771   0.112954   0.703981  
H -4.1967    0.934382   1.42624   -0.435434   0.918711  -0.353246  
36
Energy=-232.633690841 Properties=species:S:1:pos:R:3:forces:R:3
C  1.64785   1.73287    4.93178    0.0244117   0.401034    -0.0475328 
N  0.839211  0.667296   4.37901    0.793514   -0.791503     2.37515   
C  1.2411   -0.560801   5.02699    0.851058   -0.39511      0.598631  
C  0.413243  0.643178   3.08706   -1.47598     1.20558     -1.23201   
C -0.719091  1.42692    2.70317    0.762134   -0.466684     0.0744201 
C -1.22276   1.31758    1.40747   -0.00663928 -0.310646     1.05519   
C -0.620239  0.494534   0.453899  -1.97019    -1.1764      -0.130595  
C -1.22516  -0.0801473 -0.783109   0.859341    2.28167      0.362268  
C -2.4887   -0.0341481 -1.22008   -0.303691    0.131861     0.197345  
C -2.96941  -0.300822  -2.56486    0.888477   -0.488683     0.163433  
C -2.16655  -0.954934  -3.53378   -0.0356042   0.475348     0.768118  
C -2.66521  -1.35297   -4.73785   -2.17783     0.990374     0.401185  
C -4.03846  -1.06117   -5.00726    0.414431   -0.269429     0.543971  
N -4.60616  -1.52038   -6.24963    1.52621     1.06417      0.0706726 
O -5.79587  -1.55665   -6.39391   -0.832476   -0.233088     0.115191  
O -3.77976  -1.70842   -7.12887   -0.29153    -0.453023    -0.177288  
C -4.81305  -0.342283  -4.07102   -0.553618   -0.898022    -2.35241   
C -4.27123   0.0539669 -2.90777    0.458568   -0.208177     0.977557  
C  0.545955 -0.126206   0.83838    1.55623    -0.672878    -1.30158   
C  1.04363  -0.102346   2.09394    0.141217    1.02836      0.977803  
H  2.27317   1.39148    5.76601   -0.317892   -0.000987293 -0.263526  
H  1.03747   2.54452    5.29556   -0.323373    0.397247     0.0692728 
H  2.32147   2.10805    4.18737    0.484753    0.478418    -0.568286  
H  0.476289 -1.2873     5.04103   -1.19071    -0.860133    -0.624383  
H  2.16074  -1.10132    4.63097   -0.601889    0.878428     0.445511  
H  1.32789  -0.331891   6.11591    0.468164   -0.185873    -0.775502  
H -1.18539   2.07612    3.46012    0.240521   -0.389947    -0.58884   
H -2.14981   1.81316    1.24333   -0.431973    0.321479    -0.502117  
H -0.430008 -0.215165  -1.47928    0.328576   -0.635566    -0.601422  
H -3.25559   0.199459  -0.49632   -0.172131    0.177698     0.00275271
H -1.12949  -1.14507   -3.31466    0.0284231  -0.126351     0.134705  
H -2.05996  -1.85842   -5.42656    0.434381   -0.545301    -0.863659  
H -5.8572   -0.112863  -4.30271    0.43005    -0.154197    -0.0779092 
H -4.91993   0.540011  -2.22376   -0.153158    0.467717     0.665164  
H  1.17183  -0.59869    0.0726289 -0.393535   -0.150708     0.162887  
H  2.02874  -0.404297   2.34348    0.541763   -0.88667     -0.0541569 
36
Energy=-232.897398099 Properties=species:S:1:pos:R:3:forces:R:3
C -7.08988   0.563084  -0.203371   0.66242    0.428773    1.23816  
N -5.94227   0.326174  -1.05302   -1.84333   -0.453517   -1.02288  
C -6.3934   -0.475742  -2.16828   -0.948613  -0.893391   -0.162482 
C -4.67488   0.168878  -0.583849   1.58127    1.29855     0.935623 
C -3.90364   1.32126   -0.235978  -0.316856  -0.768855   -0.150448 
C -2.56946   1.16729    0.139166  -0.978906   0.246972   -0.723358 
C -1.97461  -0.0926515  0.230936   1.00571    0.853155   -0.932018 
C -0.542176 -0.369894   0.312513  -0.90828    0.359672    1.26321  
C  0.457582  0.515791   0.38761    0.23524    0.247957   -0.0475188
C  1.85475   0.237608   0.671958  -0.4786    -0.721736   -0.287056 
C  2.41227  -1.06057    0.548758  -0.788368   0.500632    0.0310477
C  3.75142  -1.28684    0.659911   0.445908   2.30247     0.586491 
C  4.5859   -0.159392   0.935687  -0.667738  -0.717228    0.235763 
N  6.00106  -0.384842   1.07042   -0.631755   1.41756    -0.889789 
O  6.39079  -1.51503    1.16169    0.361491  -0.875921    0.279773 
O  6.71132   0.604245   0.977737   0.0647152 -0.194865    0.316816 
C  4.01832   1.11816    1.1333     2.44182   -0.815138    0.191922 
C  2.6894    1.28899    1.04094   -0.83968    0.00404511 -0.645745 
C -2.8028   -1.17115    0.0209533  0.360156  -1.97449     0.664478 
C -4.08243  -1.07824   -0.401631  -0.993452   0.855524    0.299753 
H -6.82776   0.586522   0.861654   0.18806   -0.0550791  -0.108635 
H -7.84947  -0.191754  -0.333417  -0.166738  -0.296406    0.0683538
H -7.50862   1.52344   -0.429292  -0.42776    0.669626   -0.227854 
H -5.9914   -0.153943  -3.08902    1.16481    0.489992   -1.00471  
H -6.2142   -1.59903   -2.13918   -0.395332   1.09378     0.38469  
H -7.47164  -0.228601  -2.31656    0.615845  -0.69491     0.232466 
H -4.38174   2.3103    -0.307265   0.406919  -0.614427    0.0849645
H -2.02313   2.07511    0.235889   0.520018   0.329841    0.342449 
H -0.372538 -1.38322    0.594563   0.329241  -0.675379   -0.157648 
H  0.220418  1.5498     0.18488    0.105515   0.161298    0.114149 
H  1.75991  -1.89657    0.3612    -0.0953298 -0.0023751  -0.175833 
H  4.14283  -2.25024    0.538289   0.631363  -0.917827   -0.0778654
H  4.67152   1.9655     1.36114   -0.112146  -0.459044   -0.0518968
H  2.3307    2.2818     1.14379   -0.593635   0.553335    0.129244 
H -2.44923  -2.17175    0.295041   0.123899   0.257862   -0.318302 
H -4.77339  -1.88166   -0.370513  -0.0578759 -0.940448   -0.415303 
36
Energy=-230.463802765 Properties=species:S:1:pos:R:3:forces:R:3
C -5.93598  -1.59916    2.9334   -0.0977308 -0.0759039 -1.4076   
N -4.59895  -2.14949    2.86545  -1.93597   -1.37287    1.47806  
C -4.26199  -2.58649    4.20112   1.75566   -0.530773   0.233759 
C -3.64836  -1.70461    1.99964   0.488179  -0.132518  -2.24182  
C -3.66655  -2.1517     0.641848  0.465465   0.14486    1.15793  
C -2.6307   -1.78418   -0.216304  0.199539  -0.116995   0.0655299
C -1.59393  -0.947781   0.202345 -0.0876994  3.35554    0.449952 
C -0.466512  0.0259288 -0.298995 -0.0626944 -3.09686   -2.53758  
C -0.261544  1.22456   -0.856554 -1.79287    1.50422   -1.56871  
C  0.582961  1.76231   -1.99652   1.03789   -1.16251    2.74957  
C  1.02248   3.1062    -2.1063   -1.10978   -0.662864   0.483484 
C  2.16855   3.4417    -2.76269   0.283997  -2.33487   -1.05777  
C  2.91074   2.38121   -3.36937  -0.419287   0.257992   0.764646 
N  4.15373   2.71128   -4.01918  -1.37485    0.462313  -0.75631  
O  5.06777   1.93536   -4.01589   0.520262  -0.507611   0.256098 
O  4.11013   3.75203   -4.65659   0.430072   0.0864692  0.264963 
C  2.42939   1.05476   -3.32292   2.08621    1.09292   -1.39123  
C  1.27981   0.774777  -2.68744  -0.48086   -0.0406395  0.496769 
C -1.70352  -0.436367   1.47498   0.358851   1.06511    1.39262  
C -2.65035  -0.804719   2.36521  -1.46671   -0.610502   0.350399 
H -6.41326  -1.54265    1.94723   0.271735   0.0208055 -0.0271539
H -5.94527  -0.606298   3.35507   0.0246792  0.597323   0.307911 
H -6.55636  -2.23829    3.52948  -0.246767  -0.382715   0.373443 
H -4.51128  -1.847      4.91101  -0.728911   1.11567    1.08964  
H -4.74502  -3.54341    4.58284   0.601552   0.855119  -1.07829  
H -3.15119  -2.6082     4.30758  -0.595984  -0.722104  -0.261594 
H -4.4898   -2.80748    0.319218  0.667097   0.426092   0.0863678
H -2.63467  -2.27518   -1.16016   0.115303   0.143181  -0.815539 
H  0.297909 -0.714922  -0.343143  1.52361   -0.165878  -0.588796 
H -1.02124   1.97756   -0.707004 -0.740232   0.097493   0.290578 
H  0.434701  3.88918   -1.65786  -0.0365907  0.0250597  0.309721 
H  2.48703   4.43804   -2.80741   0.502857   0.963618  -0.154777 
H  3.00223   0.259332  -3.80842  -0.0916283  0.415737   0.139987 
H  1.00137  -0.247519  -2.63949  -0.493949  -0.565301   0.167281 
H -1.04617   0.388612   1.7727   -0.0669923 -0.393703   0.0604037
H -2.8566   -0.274548   3.25978   0.496545   0.245085   0.918054 
36
Energy=-232.583075997 Properties=species:S:1:pos:R:3:forces:R:3
C -5.81206   3.20338     1.55664   0.220888     0.451358   -1.00382  
N -5.60745   1.82515     1.16456  -2.02901      0.662591    0.981674 
C -6.60982   1.04752     1.85631  -0.880925    -0.0828509   0.0821171
C -4.37988   1.3013      0.900386  1.61722      0.143224   -1.5558   
C -3.7719    1.53623    -0.372    -0.401102    -0.44166     0.783547 
C -2.56587   0.90928    -0.683295 -0.907659     0.22468     0.0794041
C -1.90682   0.0904519   0.235886  0.214199     0.947236   -0.0258362
C -0.61632  -0.549062    0.104333  0.0464261    0.0379984  -0.935647 
C  0.450827 -0.133751   -0.587264 -1.56858     -0.827508   -0.692363 
C  1.55302  -1.02528    -0.96111   0.668224     0.164621    0.230581 
C  1.59238  -2.09252    -1.89423  -1.13404      1.05817     0.771422 
C  2.76058  -2.6902     -2.26161   1.46758      1.3823      1.63135  
C  3.96079  -2.21685    -1.646    -1.0964      -0.503206   -0.116967 
N  5.19687  -2.85154    -2.02127   0.143188     1.67768     0.578463 
O  5.17452  -3.69462    -2.87348   0.000454733 -0.767312   -0.432965 
O  6.2034   -2.40066    -1.49689  -0.0427875   -0.40503    -0.0501333
C  3.90813  -1.20643    -0.661318  2.19493     -1.50893    -0.878371 
C  2.73013  -0.664832   -0.310977 -0.483994     0.320186   -0.472605 
C -2.46663   0.0138745   1.49044   0.761207    -0.762764    1.57042  
C -3.65999   0.550325    1.82628  -0.830014     1.08037    -0.328567 
H -6.52073   3.71817     0.896091  0.0174423   -0.142441   -0.143721 
H -4.89203   3.76649     1.54632   0.400115     0.125274   -0.0758152
H -6.23632   3.24425     2.54     -0.0907288    0.119146    0.714652 
H -6.42746   0.00913659  1.8185    0.787632    -1.3078     -0.0500044
H -6.7846    1.28132     2.9561    0.146135     0.133179   -1.19068  
H -7.55141   1.11321     1.26068   0.229986     0.543493    0.69955  
H -4.29637   2.18634    -1.08905   0.42846     -0.470362    0.404997 
H -2.25519   1.01204    -1.69566   0.636444     0.0568536  -0.446105 
H -0.579072 -1.4771      0.626358  0.187411    -0.681966    0.146088 
H  0.406523  0.854054   -1.02178   0.272143     0.00477869 -0.189825 
H  0.671985 -2.44444    -2.3286   -0.200339     0.135219   -0.0861294
H  2.76757  -3.45845    -2.97285   0.220893    -0.818534   -0.700807 
H  4.83537  -0.869782   -0.188596 -0.247483    -0.295839   -0.26522  
H  2.76338   0.128102    0.392631 -0.34393      0.492229    0.521591 
H -1.88164  -0.427631    2.30542  -0.166879    -0.116914   -0.354477 
H -3.99435   0.66535     2.82571  -0.237109    -0.627463    0.800006 
36
Energy=-233.195476122 Properties=species:S:1:pos:R:3:forces:R:3
C  6.28114   2.5744      0.0326633 -0.637996   0.90317    1.11948  
N  5.96601   1.28371    -0.489751   1.86534   -0.685517  -0.0909133
C  6.72758   1.00925    -1.68707    0.265791  -0.904767   0.147324 
C  4.6646    0.786823   -0.390056  -1.12387   -0.105943  -0.086677 
C  3.54703   1.5499     -0.81227    0.338375  -0.575265   0.170421 
C  2.2509    1.09069    -0.643322  -0.251122   0.765744  -0.172694 
C  1.9839   -0.146011   -0.0427617  0.231846   0.0249058 -0.496661 
C  0.653249 -0.663776    0.223208   0.909961  -0.312043   0.155799 
C -0.503083 -0.00803217  0.0587693  0.773226   0.0963974  0.189912 
C -1.78958  -0.516429    0.321271  -1.76831   -0.324379  -0.362859 
C -2.0539   -1.86186     0.56205    0.529564  -0.923747   0.0115777
C -3.33274  -2.33977     0.749817  -0.193983   0.369774   0.194043 
C -4.40442  -1.44988     0.733839   0.664669   0.316121   0.0809744
N -5.7246   -1.87467     1.04722    0.306445   0.724519   0.0624278
O -5.98298  -3.05529     1.03107   -0.202057  -0.193764   0.0316354
O -6.48625  -0.966669    1.33504   -0.589129  -0.497018   0.0608496
C -4.17556  -0.075706    0.528707  -1.13389   -0.611335  -0.0261923
C -2.92098   0.338879    0.231222   1.22543    0.287341   0.563239 
C  3.11344  -0.948292    0.246073  -1.47289    0.3329     0.244065 
C  4.39428  -0.504051    0.141963   0.617891   1.01566   -0.193155 
H  6.31891   2.53581     1.14734    0.27634   -0.0626386 -0.535233 
H  5.42045   3.18411    -0.189211  -0.146209   1.13582   -0.0659804
H  7.20502   3.05764    -0.350897  -0.692478  -0.7148     0.136439 
H  7.84399   1.1078     -1.53502   -1.32796    0.102187  -0.0816531
H  6.50419  -0.01355    -1.93154    0.238379  -0.785986  -0.233293 
H  6.36588   1.56611    -2.54994    0.262231   0.597564  -0.143085 
H  3.69852   2.49982    -1.32092    0.0269446 -0.191601   0.220115 
H  1.45324   1.77238    -1.00058    0.400149  -0.690121   0.355139 
H  0.655198 -1.66635     0.647208  -0.0395005  0.118932  -0.20162  
H -0.45272   1.01094    -0.22852   -0.0567445  0.753652  -0.374925 
H -1.21089  -2.56448     0.577305  -0.507282   0.257004   0.094948 
H -3.54322  -3.35681     1.01508    0.092941  -0.343662  -0.15801  
H -5.06793   0.557876    0.602671   0.649805  -0.0260298 -0.233119 
H -2.68143   1.37409     0.0934119 -0.246696   0.425985  -0.195965 
H  2.87086  -1.91478     0.644448   0.303725  -0.348572   0.201331 
H  5.1554   -1.12396     0.584347   0.411054   0.0695085 -0.387681 
36
Energy=-232.733497093 Properties=species:S:1:pos:R:3:forces:R:3
C  2.3218    3.36179  -4.61463    0.929498  -0.776954  -0.631896 
N  2.60239   3.5547   -3.22601   -0.93811    0.449768   1.11271  
C  3.839     4.22444  -2.88238    0.407494  -0.470179  -0.346841 
C  2.16584   2.57295  -2.33377   -0.552646  -1.18824    0.908167 
C  2.49621   1.20672  -2.51747   -0.0858978  0.901342   0.398237 
C  2.00071   0.222461 -1.67779   -0.0390436 -0.744101  -0.0335848
C  1.14613   0.530394 -0.611827   0.537851   1.24443   -0.711382 
C  0.421037 -0.400802  0.244844   0.292311  -0.819563  -0.0885935
C  1.01419  -1.01951   1.27417   -0.133336   0.557616  -1.12082  
C  0.416525 -1.96657   2.12763   -0.495494  -1.0292     1.91045  
C -0.958716 -2.15423   2.23502   -0.742312   0.497523  -0.380541 
C -1.51338  -3.04928   3.12401    0.29465   -0.475471   0.14836  
C -0.677677 -3.8239    3.9254     1.32571   -0.192405  -0.782493 
N -1.16655  -4.87304   4.75217   -0.862924   0.920804   0.0450317
O -0.454982 -5.80074   5.05862   -0.0260903  0.0169299 -0.0262203
O -2.31782  -4.68936   5.11031   -0.181     -0.718664   0.352985 
C  0.720163 -3.68943   3.82165   -0.700862  -0.667376   0.869652 
C  1.22412  -2.71816   3.02353    0.305752   0.432354  -1.36156  
C  0.939593  1.90856  -0.364943  -0.464306  -1.59061    0.147238 
C  1.36691   2.89177  -1.20127    0.604804   0.11759   -1.2133   
H  2.67871   2.35526  -4.93859   -0.511005   0.233111  -0.126719 
H  3.00211   4.05488  -5.08215   -0.255645   0.387078  -0.869726 
H  1.28844   3.52439  -4.98868    0.537436  -0.0516408  0.783417 
H  4.53405   3.62715  -2.21954   -0.920581   0.635854  -0.491762 
H  4.30057   4.3403   -3.84639    1.05999    0.136786  -0.261658 
H  3.69934   5.24786  -2.53807   -0.202633  -0.0921292  0.637282 
H  3.18798   0.916134 -3.30554   -0.266651   0.123103   0.121174 
H  2.31525  -0.812668 -1.91895   -0.493505   0.587814   0.413715 
H -0.597322 -0.664243 -0.0352944  0.142831   0.323096   0.0338343
H  2.04598  -0.833607  1.4298     0.801369   0.237933   0.217287 
H -1.619    -1.54663   1.60302    0.220677  -0.412354   0.318908 
H -2.56344  -3.26154   3.16068   -0.312985   0.214841   0.031894 
H  1.29902  -4.38807   4.43813    0.0353519  0.558024  -0.352354 
H  2.2782   -2.58714   2.8829     0.435934  -0.0409745  0.294425 
H  0.333654  2.11057   0.497419  -0.209873   0.398154   0.166468 
H  0.974428  3.87844  -1.02315    0.463238   0.295718  -0.111791 
36
Energy=-232.617255319 Properties=species:S:1:pos:R:3:forces:R:3
C  5.80276  -1.4135    3.07534    0.856515  -0.15253    0.877276 
N  5.68537  -1.12745   1.67936    0.442329   0.190787   0.293876 
C  6.79634  -0.366666  1.15338    0.465568  -0.172998  -0.371877 
C  4.40714  -0.838001  1.19682   -1.36103    0.578326  -0.48009  
C  3.5783    0.123341  1.82796    0.507149  -0.462091  -0.672945 
C  2.28215   0.356348  1.39775   -0.611128   0.37533    0.2605   
C  1.72836  -0.35055   0.323036   1.56406   -0.330884   0.0515727
C  0.347649 -0.32438  -0.142648  -0.96373    0.998947   0.278221 
C -0.168355  0.737621 -0.775134   1.3348    -0.461255   1.47522  
C -1.50077   0.976745 -1.17856   -2.48031   -0.992927  -1.59729  
C -2.61046   0.870379 -0.344718   0.2812    -0.389959   0.948822 
C -3.9011    0.94044  -0.822661  -0.0869265  0.586167  -0.535488 
C -4.11604   1.15879  -2.18163    0.897638   0.485543   0.54219  
N -5.42368   1.38012  -2.6944     0.288216  -0.426976  -0.598376 
O -6.24833   1.93918  -2.01009   -0.0900661 -0.098737   0.0383975
O -5.57758   0.974463 -3.83421   -0.554984   0.274135   0.0632182
C -3.01987   1.3072   -3.05294   -1.59236   -0.199065  -0.362696 
C -1.77032   1.11513  -2.56706    1.11201    0.766783   0.933123 
C  2.61455  -1.20433  -0.376018  -1.51078    0.429646   0.507324 
C  3.87168  -1.49337   0.0539039  0.867383   0.212144   1.08512  
H  6.86612  -1.23607   3.36378   -0.85725    0.0359653  0.131228 
H  5.6784   -2.48223   3.13953   -0.395798  -0.592186   0.571105 
H  5.13399  -0.903375  3.80109    0.26409   -0.120756  -0.545184 
H  7.71367  -0.431419  1.81181   -1.18634    0.234155  -0.75774  
H  7.01902  -0.830142  0.209246   0.590405  -0.28858   -0.66342  
H  6.53811   0.656318  0.884543   0.060138   0.441291   0.493666 
H  3.97133   0.729069  2.64199   -0.0666604 -0.272052  -0.144666 
H  1.72059   1.12227   1.96924    0.0618576 -0.648561  -0.566088 
H -0.291916 -1.16474   0.121326   0.237222  -0.0250527 -0.269489 
H  0.453104  1.58803  -0.893277   0.836052   0.590877  -0.413512 
H -2.44351   0.700556  0.726663  -0.0919829  0.137626  -0.457391 
H -4.76155   0.940647 -0.183405  -0.119791  -0.226091   0.287671 
H -3.28297   1.54618  -4.09067    0.490841  -0.240619   0.381264 
H -0.897452  1.2426   -3.17524    0.131864  -0.090781  -0.485193 
H  2.17635  -1.68005  -1.23235    0.153016  -0.355657  -0.280499 
H  4.37238  -2.30929  -0.43889    0.526782   0.210035  -0.0178556
36
Energy=-232.362943955 Properties=species:S:1:pos:R:3:forces:R:3
C  5.35078   3.42145   2.06408   -0.924154   0.864155   0.527933 
N  5.05968   3.07338   0.708675   1.01919   -1.72675   -0.648121 
C  5.29692   4.10187  -0.281406  -0.506809   0.0895124 -0.280508 
C  4.02105   2.17169   0.466375  -1.06625   -0.817537  -0.228693 
C  2.72163   2.3812    0.992782   0.685841  -0.173799  -0.56107  
C  1.71068   1.45011   0.818398  -0.665999   0.0162316  0.274993 
C  1.92652   0.256194  0.118836   0.94532    0.855162  -0.357451 
C  0.996004 -0.850276 -0.0439118 -1.0687    -0.140934   0.330483 
C -0.288648 -0.68256  -0.384035   1.4421     1.15126    1.13394  
C -1.34287  -1.62014  -0.491095  -0.875512  -3.11604   -0.975142 
C -1.96462  -2.26902   0.572112   0.623031   0.447651   0.791241 
C -2.84694  -3.31102   0.385425  -0.585587  -0.119312  -0.788275 
C -3.16181  -3.71663  -0.909567   0.289008   1.723     -0.0479458
N -4.18056  -4.67533  -1.16591    0.264617  -1.04175    0.0654558
O -5.31903  -4.32206  -1.36585    0.262933  -0.0250893  0.042402 
O -3.76181  -5.82075  -1.17356   -0.58562    0.0133029 -0.0636926
C -2.58129  -3.06237  -2.01308   -1.11025   -1.4262     0.11109  
C -1.63137  -2.12347  -1.78846    0.227869   1.51009    0.605581 
C  3.18695   0.130182 -0.512346  -1.28384   -0.66402    0.713062 
C  4.21396   0.999085 -0.314814   0.272314   1.00463    0.710623 
H  4.41651   3.42416   2.67445    0.593466  -0.290721  -0.0765776
H  5.62416   4.46074   1.98093    0.551107   0.509742   0.658183 
H  6.1414    2.85686   2.60292   -0.452459   0.0260005 -0.693426 
H  5.07265   3.81198  -1.3514     0.442087  -0.0170215  1.37745  
H  4.61094   4.87476   0.015005  -0.726685   1.08584   -0.49296  
H  6.27506   4.56527  -0.163253   0.315468  -0.523149  -0.321453 
H  2.48809   3.30953   1.51017    0.154334  -0.260668  -0.031465 
H  0.737373  1.71106   1.28009    0.558677  -0.530443  -0.372019 
H  1.37106  -1.8441    0.193969   0.0458696  0.149098  -0.344466 
H -0.646249  0.310968 -0.475661  -0.0613912  1.09194   -0.387089 
H -1.71977  -1.94967   1.5932    -0.180867  -0.124475  -0.441633 
H -3.39267  -3.76535   1.18841    0.131561  -0.10028    0.378206 
H -2.94056  -3.40058  -2.99276    0.519762   0.379015   0.266107 
H -1.17565  -1.57273  -2.5866     0.17169   -0.119336  -0.472062 
H  3.29553  -0.765507 -1.09337    0.381718  -0.207223  -0.209182 
H  5.18036   0.690929 -0.675899   0.196169   0.508115  -0.193519 
36
Energy=-232.345140758 Properties=species:S:1:pos:R:3:forces:R:3
C  1.0982     1.74218    5.30381   0.843461  -0.883881    0.246436  
N -0.0379311  1.236      4.59972  -0.897116   0.776824   -1.17651   
C -1.06374    0.592681   5.39312   0.194545  -0.5365      0.00653405
C  0.147346   0.748961   3.30397   0.323353  -0.472445   -1.3908    
C  1.12181   -0.239955   3.01766  -0.819248   0.430933    0.111045  
C  1.36004   -0.668337   1.72186   0.528357  -0.243283    0.0182531 
C  0.6534    -0.140722   0.633888  0.101856   0.412029    1.56077   
C  1.01306   -0.515855  -0.728208 -0.533519  -0.0844168  -1.22064   
C  1.88703    0.0667457 -1.55941  -0.387631  -0.289272    2.49864   
C  2.26098   -0.284642  -2.87947  -0.543196  -0.206825   -2.94506   
C  3.44726   -0.844314  -3.3459    0.552432   0.148514    1.08415   
C  3.661     -1.11252   -4.68061  -0.658943  -0.201472   -0.571332  
C  2.6491    -0.849966  -5.60136  -0.835373   0.48722     0.910082  
N  2.74066   -1.21711   -6.97235   0.915055  -0.611488    0.152927  
O  2.44861   -0.419286  -7.83204  -0.224152  -0.14241     0.0669633 
O  3.17057   -2.3457    -7.14231  -0.0799056  0.144362   -0.543739  
C  1.42104   -0.316819  -5.16499   0.653434  -0.00953702 -1.56162   
C  1.29137    0.0425882 -3.86562  -0.163254  -0.658376    1.23853   
C -0.404877   0.742292   0.955271  1.19888   -0.798438   -1.44932   
C -0.626577   1.22129    2.20833   0.622834  -0.0860321   1.21322   
H  2.02908    1.2292     4.96362  -0.327031   0.594912   -0.0182693 
H  0.933994   1.3729     6.30303   0.453208   0.440615    0.889785  
H  1.26781    2.83995    5.32162  -0.449839  -0.603785   -0.313487  
H -1.58417   -0.279264   4.89504   0.552897   1.244       0.289704  
H -0.498054   0.221945   6.22879  -0.14495   -0.959334    0.85362   
H -1.75783    1.29989    5.84427  -0.417995   0.132286   -0.469324  
H  1.67151   -0.712234   3.82933  -0.0968619  0.24161    -0.149658  
H  2.15036   -1.43766    1.61179  -0.568554   0.603167   -0.3023    
H  0.352838  -1.3       -1.09449   0.348828  -0.275384   -0.224813  
H  2.41435    0.913792  -1.20189   0.6399     0.694679    0.614092  
H  4.24507   -1.05409   -2.62198  -0.358723  -0.0300168  -0.337099  
H  4.5354    -1.61596   -5.04256   0.376076   0.0583369   0.0775309 
H  0.659492  -0.209307  -5.94711   0.150747   0.229115    0.617919  
H  0.372405   0.42635   -3.47033  -0.377562   0.255461   -0.159269  
H -0.966864   1.07658    0.104355 -0.3286     0.35446    -0.0832036 
H -1.32028    2.04026    2.29399  -0.243409  -0.155629    0.466244  
36
Energy=-232.91988758 Properties=species:S:1:pos:R:3:forces:R:3
C  6.48089    0.0889408  1.80618    1.19701   -0.905389   -0.560288 
N  5.43087   -0.652354   2.43373   -1.701      0.229791    0.472441 
C  5.77046   -1.95916    2.95465    0.815613   0.283153   -0.3955   
C  4.15643   -0.529182   1.87593   -1.41048   -0.00811726 -0.797968 
C  3.93108   -0.739133   0.492222  -0.119019   0.0101288   0.71877  
C  2.68319   -0.542335  -0.0764554  0.293587   0.040313   -0.709927 
C  1.58756   -0.121634   0.687749   0.48564   -0.474608    0.0527856
C  0.272611   0.159773   0.138795   0.0276796 -0.13551     0.614519 
C -0.0393867  0.340382  -1.15124    0.980191  -0.410271    1.06951  
C -1.32809    0.560702  -1.67744   -1.81217    0.614842   -1.48878  
C -2.47302   -0.146966  -1.32193    0.27305   -0.737449    0.711447 
C -3.70246    0.10626   -1.89064   -0.228481   0.705224   -0.423426 
C -3.82352    1.12658   -2.83136    1.1612     0.593832    1.04564  
N -5.08888    1.53895   -3.33298   -0.372976  -0.687727   -0.678819 
O -5.61832    2.54261   -2.91675    0.167114  -0.146433   -0.0824007
O -5.51806    0.795015  -4.19888   -0.458597   0.358269    0.128384 
C -2.69608    1.88922   -3.19197   -1.52908   -0.0193831  -0.597829 
C -1.48484    1.53444   -2.70066    0.906774  -0.161995    1.08592  
C  1.80099   -0.0500511  2.08499   -0.905239   0.399444   -1.30102  
C  3.02395   -0.184116   2.6639     1.15167   -0.0802036  -0.376923 
H  7.05946   -0.603727   1.14975   -0.0956014  0.49623    -0.233412 
H  7.1439     0.30077    2.62916    0.598671   0.625979    0.224765 
H  6.25096    1.02081    1.24676   -0.41279   -0.88919     0.595281 
H  6.01594   -2.71382    2.14876   -0.426331   0.487468    0.652825 
H  6.66367   -1.75644    3.51756    0.823888  -0.318901    0.283875 
H  5.07705   -2.34475    3.70027   -0.446236   0.102585   -0.560728 
H  4.73746   -1.10471   -0.140341  -0.0888269  0.226293    0.230928 
H  2.62231   -0.726007  -1.16785   -0.251411   0.224801    0.798238 
H -0.4898     0.283209   0.905885  -0.0785638 -0.127583   -0.220535 
H  0.755487   0.344561  -1.85233    0.601085   0.031017   -0.614255 
H -2.38045   -0.949801  -0.579325  -0.100246   0.420042   -0.263954 
H -4.60493   -0.374706  -1.56934   -0.0632556 -0.402058    0.0858181
H -2.89876    2.71528   -3.88462    0.541942  -0.34034     0.275434 
H -0.596978   2.0939    -2.91686    0.179045   0.269454   -0.399656 
H  0.924752   0.211501   2.64663   -0.061775   0.12419     0.483709 
H  3.09803    0.0958208  3.70093    0.357922  -0.397899    0.175124 
36
Energy=-232.940967754 Properties=species:S:1:pos:R:3:forces:R:3
C -2.29586  -4.39412    0.0596056 -0.824725   -1.22205   -0.596376 
N -2.59786  -3.0418    -0.294669   0.293689    1.24778    0.823652 
C -3.71223  -2.85674   -1.19881    0.162491    0.391351  -0.445655 
C -1.51526  -2.16611   -0.402673   0.857712    0.806532  -0.34357  
C -0.378327 -2.48841   -1.18561   -0.532722    0.411221   0.246208 
C  0.72844  -1.6564    -1.23237    0.377886   -0.505112  -0.379657 
C  0.778078 -0.461055  -0.504298  -0.0314487  -0.337139   0.269179 
C  2.02282   0.297219  -0.35966   -0.853464    0.0344917 -1.35385  
C  2.24208   1.26433    0.540765  -0.88491    -0.333921  -0.554223 
C  3.32507   2.16516    0.569992   2.07036     0.371238   0.726608 
C  4.17014   2.38381   -0.514484   0.0785823  -0.475367  -0.911512 
C  5.29176   3.17959   -0.426315  -0.00881786  0.355886   0.401792 
C  5.58264   3.82043    0.775929  -0.722817   -0.374688   0.0323479
N  6.65609   4.74624    0.886088  -0.580408    0.199315   0.172017 
O  7.66808   4.55081    0.254764   0.188097    0.0960417 -0.0907141
O  6.42464   5.69661    1.61455    0.576201    0.0907512 -0.0412922
C  4.7331    3.65332    1.88641    1.22311     0.665206  -0.0682606
C  3.70833   2.77237    1.79642   -1.42718    -0.0485123 -0.558529 
C -0.416261 -0.0931712  0.159906   1.56709     0.153795  -0.0549377
C -1.49616  -0.912234   0.268078  -0.279732   -1.02241   -0.33582  
H -2.87288  -5.06043   -0.624868   0.672377    0.0219568  0.212254 
H -2.76992  -4.51494    1.02004    0.128669   -0.51569    0.781892 
H -1.24028  -4.73748    0.104883  -0.654558    0.693452  -0.172723 
H -4.08468  -1.79401   -1.30412    0.499167   -1.22094    0.527481 
H -3.31091  -3.17428   -2.14427   -0.13134     0.123256  -1.33148  
H -4.51204  -3.56963   -1.00504   -0.177944    0.414767   0.538327 
H -0.379554 -3.38499   -1.80219   -0.0512569   0.122512   0.287913 
H  1.56448  -2.01043   -1.86821   -0.371892    0.501808   0.591084 
H  2.7139    0.158659  -1.1892     0.125792   -0.278002   0.381782 
H  1.47972   1.45439    1.25214   -0.406832   -0.0324702  0.849506 
H  3.9417    1.88173   -1.46333    0.116537    0.420767   0.372279 
H  5.90499   3.42056   -1.27184    0.179192   -0.215993  -0.27588  
H  5.00018   4.25034    2.76702   -0.354      -0.532199  -0.204262 
H  3.01279   2.62473    2.59796    0.0337532  -0.0232152  0.534185 
H -0.36492   0.85847    0.653243  -0.391814    0.163297   0.273964 
H -2.25841  -0.612693   0.96703   -0.464848   -0.147715  -0.303736 
36
Energy=-232.690115149 Properties=species:S:1:pos:R:3:forces:R:3
C  3.44573   4.68586  -2.11051    0.000490303  0.0726443 -1.48955   
N  4.2297    3.57016  -1.67931    0.191339    -0.727295   1.46507   
C  5.45337   3.31138  -2.40708   -0.324885     0.740732  -0.474361  
C  3.53801   2.44573  -1.22354   -0.978072    -1.3976     0.300378  
C  2.52286   1.83563  -2.00249    0.732398     0.15378    0.460986  
C  1.78306   0.768092 -1.52039   -0.563904     0.112469  -0.351426  
C  1.99965   0.245351 -0.239285   0.323255     0.927275  -1.09698   
C  1.1602   -0.816292  0.295054  -0.0155982   -0.87349    0.70624   
C -0.154656 -0.800936  0.550119   1.3564       1.75522   -0.274441  
C -1.01562  -1.73582   1.1788     0.0727727   -3.24133    0.48623   
C -1.43322  -1.74245   2.5068     0.366148     0.976945   0.389083  
C -2.10358  -2.81009   3.06344   -0.496925    -0.323834  -0.434809  
C -2.40973  -3.9138    2.27049    0.114666     0.412455  -1.47629   
N -3.22351  -4.98759   2.72651    0.488028     0.567633   1.07545   
O -3.50403  -5.90306   1.98889   -0.114464     0.0420923  0.0584123 
O -3.53631  -4.8762    3.90004   -0.565194    -0.708245   0.0586337 
C -2.03596  -3.93091   0.912991  -0.533366    -1.0175     0.749     
C -1.27694  -2.91706   0.433059  -0.10486      1.24937   -0.37481   
C  3.10484   0.778513  0.465874  -1.564       -1.16925    0.0468178 
C  3.81278   1.85946   0.0426543 -0.136191     0.88914   -0.981369  
H  3.0201    4.468    -3.11887   -0.319185     0.270515   0.304322  
H  4.19714   5.43765  -2.28927   -0.006255     0.854119   0.0574691 
H  2.64651   5.08859  -1.45228    0.755242    -0.809242  -0.127749  
H  5.28184   3.09879  -3.50462    0.184498    -0.12271    0.891891  
H  5.97944   4.24463  -2.31713    0.601925     0.607985  -0.425255  
H  6.12038   2.59217  -1.93456   -0.613819    -0.386312  -0.0689747 
H  2.34003   2.17598  -3.01972    0.0385573    0.0651744  0.320432  
H  1.00883   0.374858 -2.20924    0.416258     0.062117   0.777194  
H  1.76291  -1.6721    0.593832  -0.269103    -0.204199   0.0794734 
H -0.679406  0.101598  0.36725   -0.305472     1.11045   -0.437323  
H -1.19508  -0.873002  3.13284   -0.176343    -0.371267  -0.251303  
H -2.50051  -2.79579   4.05906    0.178582     0.0882377  0.335523  
H -2.3799   -4.80698   0.349591   0.418493     0.497754  -0.00118658
H -0.986726 -2.86169  -0.596861   0.164264    -0.331097  -0.350255  
H  3.28219   0.311159  1.41549    0.279698     0.10213    0.393378  
H  4.48908   2.30003   0.755264   0.404612     0.125129  -0.339901  
36
Energy=-232.919443008 Properties=species:S:1:pos:R:3:forces:R:3
C  6.63945   1.65742     1.01883    0.963281   0.361832   -0.014404  
N  5.47685   2.42067     0.689065  -0.579762   0.530966   -0.36955   
C  5.35881   3.70126     1.35387   -0.0932854 -0.113302    0.83059   
C  4.28509   1.72409     0.47689   -1.24516   -0.904512   -0.115682  
C  3.82046   0.75444     1.40068    0.0563829  0.779641   -0.560042  
C  2.67966   0.00782341  1.1547    -0.244226  -0.658232    0.264356  
C  1.93536   0.17213    -0.0202155  1.14358    0.959143    0.123408  
C  0.831072 -0.655691   -0.494391  -0.331302  -0.478975    0.680544  
C -0.437593 -0.395209   -0.152658   1.25212   -0.0110087   0.00602307
C -1.56517  -1.15955    -0.508974  -2.0921    -0.406764   -0.63068   
C -1.58473  -2.07108    -1.56101    0.716948  -0.242872   -0.700514  
C -2.72284  -2.76187    -1.91679   -0.20715   -0.125279    0.504     
C -3.89299  -2.57523    -1.18427    0.814668   0.106735    0.399646  
N -5.04977  -3.3647     -1.42968   -0.0905129  0.649677    0.473829  
O -4.96521  -4.33535    -2.14493   -0.134722  -0.102842   -0.121625  
O -6.04903  -2.97121    -0.851692  -0.401444  -0.582545   -0.346388  
C -3.90512  -1.68843    -0.0905457 -1.10266   -0.580212   -0.648824  
C -2.8026   -0.941076    0.154922   1.35212   -0.00353245  0.510153  
C  2.33811   1.23618    -0.86197   -0.823799  -1.40403     0.27922   
C  3.4813    1.94807    -0.674723   1.11731    0.0194778   0.820611  
H  7.49216   2.37117     1.11294   -0.499416  -0.53675     0.157656  
H  6.85909   1.08707     0.131013   0.174241  -0.688276   -0.176143  
H  6.61577   0.992188    1.90826   -0.163956   0.370782   -0.279642  
H  4.41636   3.8356      1.96458    0.837587  -0.100191   -0.847658  
H  6.20015   3.67934     2.02278    0.185116   0.480266    0.89759   
H  5.56772   4.54915     0.703577  -0.579636   0.0258417  -0.353769  
H  4.33791   0.614162    2.34757   -0.0204683  0.0120011  -0.330325  
H  2.41329  -0.728321    1.93938   -0.0676338  0.354201   -0.796331  
H  1.07148  -1.56405    -1.04396    0.111568   0.2985     -0.0219082 
H -0.612653  0.42511     0.495264  -0.172574   0.722568    0.437     
H -0.663372 -2.22141    -2.13813   -0.48648   -0.0400776   0.240168  
H -2.73203  -3.52377    -2.67074    0.105788  -0.0050711  -0.376805  
H -4.84751  -1.65828     0.469998   0.590645   0.325284   -0.109336  
H -2.74333  -0.271248    0.989095  -0.326504   0.295427    0.271882  
H  1.70792   1.37584    -1.71929    0.0503556  0.260792   -0.397734  
H  3.78944   2.58465    -1.48658    0.191083   0.431341    0.300684  
36
Energy=-232.699880354 Properties=species:S:1:pos:R:3:forces:R:3
C -1.37007    0.970185   4.93273  -0.694797   -0.514985    0.169217 
N -0.0423459  0.471845   4.76308   0.805863   -0.512298    0.146967 
C  0.908442   0.954124   5.74244   0.246282    0.541732   -0.0861441
C  0.444617   0.273939   3.46916   0.352101   -0.00873152 -1.32991  
C  0.340711   1.28153    2.47747   0.25151    -0.551095    0.402246 
C  0.753015   1.05975    1.17356  -0.370862    0.558142   -0.27582  
C  1.28652   -0.171625   0.77294  -0.0190616   0.43524     0.588166 
C  1.67942   -0.485773  -0.589598  0.039792   -0.410576   -0.127751 
C  1.37667    0.209599  -1.69366   0.142639    0.58765     1.91493  
C  1.80965    0.0307238 -3.03028  -0.0756168  -1.50339    -2.58446  
C  2.68654    0.800557  -3.78954  -0.00530162  0.874431    0.952384 
C  2.99231    0.494816  -5.09802  -0.208208   -0.791894   -0.461895 
C  2.43684   -0.641202  -5.68247  -0.478846    0.128476    1.24526  
N  2.8021    -1.07773   -6.98553   0.775493   -0.219603   -0.177222 
O  2.37715   -0.483301  -7.94832   0.061556   -0.112117    0.0148898
O  3.57088   -2.02446   -6.9955   -0.35993     0.155329   -0.397161 
C  1.57284   -1.46587   -4.93666   0.429134   -0.0274107  -1.72439  
C  1.20403   -1.06969   -3.69515   0.618626    0.085902    1.24763  
C  1.50671   -1.11392    1.80568  -0.142013    0.357279   -1.62367  
C  1.06397   -0.945728   3.08021  -0.726086    0.7822      0.646071 
H -1.88091    0.347623   5.7053    0.300424    0.554401   -0.114687 
H -1.8864     0.741755   4.01459  -0.407763    0.21485    -0.387352 
H -1.49158    2.045      5.18613   0.247233   -0.409324   -0.118035 
H  1.90372    1.28878    5.32216  -1.05802    -0.672119    0.369069 
H  0.398585   1.81284    6.14048   0.272898    0.957258    0.502992 
H  1.01105    0.293264   6.60161   0.388649   -0.444926   -0.211509 
H -0.0292972  2.26965    2.74343  -0.0562172  -0.325604    0.0244554
H  0.616977   1.91272    0.478925  0.202182   -0.79555     0.273563 
H  2.22591   -1.42379   -0.66959   0.196896    0.244162   -0.151333 
H  0.730275   1.04275   -1.58691  -0.41727     0.970935    0.290164 
H  3.12711    1.6948    -3.33042  -0.0542103  -0.454553   -0.196514 
H  3.72542    1.03107   -5.66723   0.0511545   0.416778   -0.0119306
H  1.24008   -2.37437   -5.45351  -0.158897    0.374863    0.550516 
H  0.5727    -1.66918   -3.07061  -0.376162   -0.306621   -0.079584 
H  1.97637   -2.0205     1.47527   0.078642   -0.437102    0.239327 
H  1.10343   -1.81033    3.72069   0.148188    0.258274    0.481505 
36
Energy=-233.206064052 Properties=species:S:1:pos:R:3:forces:R:3
C -1.69086   4.08418   -2.73373     1.634     -0.104425   -0.373301 
N -1.77562   3.74516   -1.34662    -2.01758    1.55193     0.481715 
C -2.17732   4.85774   -0.527633    0.254203  -0.0758203   0.358004 
C -1.01441   2.73323   -0.822305    0.846714  -0.434681   -0.213795 
C  0.36538   2.63288   -1.15732    -1.67313   -0.934573    1.35616  
C  1.03215   1.52394   -0.739375    1.61236   -0.211878   -0.245394 
C  0.483469  0.469689  -0.00113346 -0.0526857  0.155194    0.0005776
C  1.20628  -0.707626   0.406019    0.0433906 -0.519971    0.36361  
C  2.47141  -1.08996    0.114352   -0.461299   1.18557    -0.54602  
C  3.13689  -2.26564    0.562915    0.501845  -0.00381308 -1.00046  
C  2.64617  -3.05357    1.57965    -0.0699795 -0.724948    0.894225 
C  3.36458  -4.12657    2.06834     0.647385   0.90558    -1.17973  
C  4.59556  -4.43016    1.45421    -1.11182   -0.13453     0.740976 
N  5.31972  -5.51477    2.01388    -0.146611  -0.121839   -0.398406 
O  4.85026  -6.0225     3.00713     0.120879  -0.366417    0.566276 
O  6.31608  -5.90568    1.44587     0.384901   0.0194237  -0.114321 
C  5.04167  -3.72156    0.355392    1.27699   -0.450735    0.281364 
C  4.33587  -2.641     -0.077362   -0.139383   0.115694    0.410013 
C -0.837168  0.646942   0.403822   -0.552066   1.20366    -0.626657 
C -1.59559   1.74975   -0.0166447   0.680483  -0.500935   -0.0127645
H -2.23967   3.35465   -3.27053    -0.697707  -0.729383   -0.826778 
H -0.635878  3.93049   -2.95046     0.241622   0.315127   -0.97571  
H -1.99899   5.07786   -3.08738     0.0704316 -0.276697    0.813951 
H -3.03718   5.3904    -0.924245   -0.184305  -0.279404   -0.0377877
H -2.35711   4.50106    0.467174   -0.423297  -0.136054    0.591055 
H -1.36906   5.58236   -0.436691    0.343579   0.357344   -0.074946 
H  0.901216  3.46551   -1.49702     0.41481    0.783844   -0.862648 
H  2.09818   1.51047   -0.976535   -0.178209  -0.240991    0.120899 
H  0.62689  -1.38932    1.03693     0.0401768  0.290228   -0.202071 
H  3.06967  -0.45433   -0.537558   -0.132564  -0.0934682   0.0589268
H  1.71563  -2.78293    2.04158    -0.131977  -0.0318595   0.18347  
H  3.059    -4.66336    2.91952    -0.351561  -0.56382     0.646062 
H  6.04355  -3.98841   -0.00987524 -0.623297   0.149909   -0.153991 
H  4.77292  -2.06515   -0.855613   -0.0743808  0.499664   -0.520757 
H -1.31555  -0.0576644  1.02836    -0.312255  -0.706171    0.460156 
H -2.64738   1.80762    0.238797    0.220335   0.109232    0.0380973
36
Energy=-232.68909527 Properties=species:S:1:pos:R:3:forces:R:3
C  4.94722     2.60176   -3.27761  -1.34074      0.530915   0.744862  
N  4.7713      1.1864    -3.16479   0.939373     0.0876954 -1.73061   
C  5.20884     0.49794   -4.35021  -0.273362    -1.10223    0.16597   
C  3.77326     0.669038  -2.38083  -1.06164      0.209154   0.394049  
C  2.46849     1.23647   -2.42219   1.34772     -1.80082    0.796027  
C  1.56257     0.790466  -1.51147  -1.50031      0.558503   0.274871  
C  1.79619    -0.184831  -0.535915  0.544254     0.524835  -0.353998  
C  0.773047   -0.59397    0.394254 -0.825815    -0.782808   1.10694   
C -0.00337493  0.136181   1.22844  -0.352245     1.94495   -1.16418   
C -1.16732    -0.198928   2.03084   1.5414      -2.59557   -0.558417  
C -1.99721     0.630982   2.75051  -0.0535703    0.654216   0.304457  
C -2.83942     0.135551   3.72595   0.789373    -1.25539   -0.890945  
C -2.86883    -1.25873    3.92529  -0.348009     1.54147    0.0253641 
N -3.71895    -1.71043    4.96808  -0.188946    -0.52783   -0.284532  
O -4.67414    -1.01668    5.23462  -0.280063     0.279532   0.344731  
O -3.48132    -2.7819     5.48155   0.156745    -0.261868   0.158338  
C -2.13076    -2.11187    3.12784  -0.170683    -1.07147    1.06161   
C -1.27532    -1.59418    2.20411  -0.573573     0.10711    0.535929  
C  3.04552    -0.797794  -0.590235  0.52484      0.550131  -0.941737  
C  4.03987    -0.367317  -1.48139  -0.71456      0.181788   0.310166  
H  5.82915     2.83455   -2.73949   1.14553      0.57612    0.477459  
H  4.10319     2.99809   -2.71716   0.000257674  0.785156  -0.00685694
H  5.00143     3.09293   -4.25905  -0.225998    -0.648365   0.0278241 
H  5.30581     1.13785   -5.22285   0.0934699    0.179482   0.150991  
H  6.1317      0.0051865 -4.11629   0.931538    -0.24576   -0.273305  
H  4.51217    -0.296595  -4.6148   -0.244775    -0.116778  -0.0573185 
H  2.14541     1.78946   -3.25021  -0.0890135    1.03101   -0.683401  
H  0.562058    1.2173    -1.60964   0.0656765   -0.201312   0.307362  
H  0.668223   -1.68158    0.461803  0.119507     0.206324  -0.143064  
H  0.0951698   1.22109    1.21448   0.443017     0.08806   -0.271171  
H -1.93521     1.69076    2.59068   0.0444385    0.313964   0.0257992 
H -3.3898      0.766036   4.36283  -0.589162     0.566864   0.439141  
H -2.16697    -3.17501    3.40502  -0.00986314   0.428531  -0.445906  
H -0.651733   -2.28399    1.69071   0.27839     -0.156677  -0.376959  
H  3.28921    -1.59779    0.05473   0.0973584   -0.607257   0.663996  
H  5.03126    -0.802681  -1.43172  -0.220559     0.0283325 -0.133475  
36
Energy=-232.648567867 Properties=species:S:1:pos:R:3:forces:R:3
C  2.62745    2.2284    -4.97395   0.557705  -0.57776    -0.61263  
N  1.42078    1.5162    -4.67027  -0.286636   0.152172    0.0883446
C  0.314022   1.72104   -5.56678   0.27003    0.236451   -0.255732 
C  1.17877    1.22898   -3.35221  -0.0281142  0.034956    1.1857   
C  1.39924    2.22051   -2.35502  -0.899898  -2.14345    -0.513253 
C  1.29725    1.83474   -1.05511  -0.0197743  0.953745    1.18213  
C  0.988058   0.546067  -0.606513  0.104387   0.0952765  -0.28765  
C  1.04276    0.274983   0.818296 -0.813083  -0.748728    0.819872 
C  1.20082   -0.94416    1.38444   1.4801    -0.141128   -1.49924  
C  1.38376   -1.27034    2.78151  -1.98726    1.4825      0.297629 
C  2.32309   -2.05435    3.41267   0.335     -0.548219   -0.233334 
C  2.17197   -2.43682    4.73068  -1.4176     0.919      -0.433567 
C  1.05194   -1.95102    5.43364   1.66402   -0.64569    -0.553535 
N  0.952425  -2.39579    6.77821  -1.02514    0.0280003   0.323276 
O  0.728038  -1.54849    7.61274   0.0194071  0.286675    0.358837 
O  1.00527   -3.58553    7.00164   0.394099  -0.123867   -0.0929557
C  0.166905  -1.06682    4.84762  -0.809875  -0.320747    1.37722  
C  0.314649  -0.741937   3.53397   0.343799  -0.339592    0.425965 
C  0.671623  -0.374104  -1.60283   0.378807   0.503537   -0.92827  
C  0.786419  -0.0554024 -2.96424   0.121135   0.243879    0.864614 
H  2.3614     2.90694   -5.74229   0.248048   1.04132    -0.829015 
H  3.21805    1.43344   -5.4243    0.967284   0.207046   -0.166571 
H  3.2362     2.76591   -4.23372  -0.707514  -0.482259    0.270711 
H  0.0457384  0.828959  -6.12588  -0.0899656 -0.264814    0.0969842
H -0.520339   2.10938   -5.01703  -0.809971  -0.0480955   0.284045 
H  0.566296   2.48941   -6.29658   0.0575016 -0.00787952 -0.15768  
H  1.40442    3.23893   -2.59706   0.567749   1.03771    -0.43173  
H  1.42669    2.63659   -0.324947  0.0256431 -0.322873    0.123639 
H  0.8121     1.1        1.4999    0.474485  -0.0153567  -0.372971 
H  1.39923   -1.79695    0.736132  0.0780909  0.154544   -0.150384 
H  3.15381   -2.42667    2.84361   0.229545  -0.120532   -0.13478  
H  2.81677   -3.12932    5.1897    0.67823   -0.4964      0.421091 
H -0.711019  -0.799068   5.45256   0.450962   0.212774   -0.409457 
H -0.449713  -0.145287   3.10033  -0.23039    0.332684   -0.500185 
H  0.351616  -1.35117   -1.36139  -0.208751  -0.800267    0.336647 
H  0.624249  -0.823489  -3.71164  -0.112044   0.225389    0.106235 
36
Energy=-232.814316245 Properties=species:S:1:pos:R:3:forces:R:3
C  5.7024   -1.01499    3.06171    -1.26895    0.591141    0.0882773  
N  5.4203   -1.57669    1.77572     1.52024   -0.0781426   0.269115   
C  6.61168  -2.0349     1.11131    -0.316609  -0.223762   -0.962238   
C  4.34746  -1.1203     1.05527    -0.795474   0.994421   -0.433062   
C  4.08058   0.275968   0.982184   -0.406505  -2.27519    -0.779535   
C  2.91842   0.661196   0.390594   -0.574302   1.38279    -0.389303   
C  1.95872  -0.194657  -0.160762    1.05206   -0.323284    0.870712   
C  0.749425  0.367241  -0.721752   -1.71372   -0.0108738  -0.932946   
C -0.49796   0.404216  -0.197847    1.5035    -0.938098    0.968247   
C -1.72179   0.817697  -0.799813   -0.582934   0.203065    0.450137   
C -1.79711   1.02691   -2.15847    -0.258281   0.519612   -0.883313   
C -2.92398   1.57253   -2.74048    -0.41071   -0.201639    1.51       
C -4.02403   1.85681   -1.9076      0.915293  -0.943244   -1.1688     
N -5.16108   2.42126   -2.5431     -0.288067   0.543736   -0.270927   
O -5.51918   3.4925    -2.10843    -0.414828   0.31008     0.2842     
O -5.6529    1.86807   -3.50241     0.188529  -0.17384     0.103594   
C -4.00513   1.53972   -0.563122   -1.09485    1.10084    -0.0613253  
C -2.86569   1.04428   -0.00699725  0.638934   0.0198611  -0.265471   
C  2.29767  -1.54539   -0.171552    0.719454   0.20963     0.631026   
C  3.46401  -2.01786    0.448628   -0.341016   0.71164     0.00660084 
H  5.97217  -1.83676    3.67283     0.485686  -0.782903    0.908496   
H  4.72693  -0.663619   3.39121     0.0480126  0.329668    0.516343   
H  6.44769  -0.219983   3.20289    -0.0247549 -0.00175544 -0.600166   
H  7.52482  -1.56045    1.45982    -0.0429528  0.0395225   0.261989   
H  6.65274  -3.10052    1.22075     0.508942  -0.80232     0.219771   
H  6.5487   -1.85343    0.0390526  -0.0486351  0.150743   -0.190173   
H  4.8353    0.980446   1.15515     0.711468   0.680691    0.780068   
H  2.7766    1.74137    0.313387   -0.309577  -0.19807    -0.0402897  
H  0.850214  0.704265  -1.75843     0.141089   0.108649    0.243726   
H -0.645187  0.0464408  0.820605    0.285711   0.0451822   0.000965927
H -0.934134  0.820776  -2.76287     0.0865196 -0.0132161  -0.196648   
H -2.9523    1.84724   -3.75525    -0.0780273  0.069013   -0.960588   
H -4.88221   1.86244    0.0156483   0.46973   -0.487998   -0.0772624  
H -2.86471   0.917197   1.04758     0.298791  -0.296146    0.593171   
H  1.67335  -2.26086   -0.633825   -0.677029  -0.488633   -0.373626   
H  3.64894  -3.08442    0.504269    0.0732774  0.228832   -0.120765   
36
Energy=-232.777685802 Properties=species:S:1:pos:R:3:forces:R:3
C  3.41218     -5.15006  -0.682084  -0.318704   0.0302508  0.957162  
N  2.26787     -4.53722  -1.28865    0.200083  -0.695276  -0.601153  
C  1.87658     -5.09351  -2.55669    0.297578  -0.190186  -0.186772  
C  2.02969     -3.2131   -1.02725    0.250991   1.1631     0.281797  
C  3.10614     -2.28178  -1.02949   -2.39423   -0.339793   0.00715125
C  2.84021     -1.0164   -0.608644   0.963173   1.20836    0.138234  
C  1.59658     -0.542795 -0.176692   0.22612   -0.641672   0.16464   
C  1.45252      0.76764   0.429515  -0.670127   0.953923  -0.170211  
C  0.400138     1.58501   0.192423   0.524746  -2.08435    0.178126  
C  0.206046     2.86604   0.790063   0.0118735  1.31442   -1.19455   
C  0.299681     3.16664   2.13031   -0.012381  -0.0540015  0.523057  
C  8.32495e-05  4.42731   2.60699   -0.381582   0.314037  -1.63252   
C -0.349872     5.42001   1.67067    0.884421  -0.982804   0.77016   
N -0.671357     6.69954   2.19418   -0.147899   0.666918   0.474595  
O -1.74801      6.78478   2.74032   -0.307132   0.108971   0.128651  
O  0.141882     7.59558   2.13145    0.0121699 -0.151585  -0.292487  
C -0.330238     5.16304   0.313425  -0.777435   1.34343    0.101435  
C -0.0750973    3.90027  -0.126311  -0.285431  -0.281107   0.513899  
C  0.541453    -1.44485  -0.288439   0.53441   -0.94944   -0.429175  
C  0.747386    -2.77504  -0.683907   0.36732    0.744219   0.164475  
H  3.44071     -6.12772  -1.0882     0.348881  -1.08325   -0.157331  
H  3.09444     -5.23168   0.3552     0.608879  -0.134986   0.529396  
H  4.42592     -4.72828  -0.725089  -0.375489   0.418633  -0.301882  
H  0.948433    -5.65613  -2.50792   -0.306992   0.0870599  0.0693601 
H  1.82654     -4.31005  -3.28668   -0.43022    0.444071  -0.589867  
H  2.64453     -5.77807  -2.91484    0.0407405 -0.110427  -0.0142215 
H  3.99395     -2.48283  -1.54638    1.11567   -0.5219    -0.102741  
H  3.68192     -0.323302 -0.67181   -0.271518   0.103675   0.218118  
H  2.24934      1.17366   1.06091   -0.0937422 -0.411384  -0.316564  
H -0.398375     1.22956  -0.457925   0.22691    0.194811  -0.0358381 
H  0.547347     2.38284   2.82083    0.0481624 -0.17971    0.18617   
H -0.0478043    4.63957   3.63592    0.107451   0.182983   0.928896  
H -0.684469     5.97936  -0.331971   0.468033  -0.508478   0.0352238 
H -0.176666     3.72783  -1.1695     0.124897  -0.427815  -0.554757  
H -0.448642    -1.15739  -0.0594533 -0.758882   0.339853   0.35613   
H -0.0803015   -3.47472  -0.668371   0.169253   0.12945   -0.146614  
36
Energy=-232.558095155 Properties=species:S:1:pos:R:3:forces:R:3
C  2.66848   5.0087    -2.08628  -0.536282   0.4742    -1.45842  
N  3.15479   3.75441   -2.57871   1.35549    0.376043  -0.045899 
C  3.56574   3.74871   -3.95822   0.822618  -0.554601   0.375467 
C  2.69931   2.60026   -1.99664  -0.656809  -0.769455   0.671309 
C  1.30579   2.41842   -1.77051   2.16442   -1.04338    0.019845 
C  0.9253    1.33081   -1.04846  -1.53274   -0.381459   0.434973 
C  1.78346   0.366098  -0.509582  0.0467332  0.522024  -0.0414583
C  1.32053  -0.763631   0.255489 -0.0509702 -1.10222    0.62326  
C  0.251767 -0.891593   1.07596  -1.58941    1.34192   -0.954422 
C -0.375673 -2.0571     1.67326   2.91114   -0.700247  -0.440621 
C -1.61014  -2.18394    2.26941  -0.43489    0.461041   0.278831 
C -1.91308  -3.26559    3.07223   1.56351   -0.39618   -0.724481 
C -0.937855 -4.2717     3.21816  -1.38241    1.11642   -0.224903 
N -1.29818  -5.33641    4.08488   0.550157  -0.965104   0.134852 
O -2.20116  -6.05754    3.72527  -0.38566    0.0696218  0.0421961
O -0.638911 -5.50602    5.08726   0.0772806  0.11021    0.122859 
C  0.258204 -4.21502    2.52914   0.418825  -1.11547    1.13245  
C  0.549186 -3.11615    1.78022  -0.569154  -0.315793   0.411516 
C  3.12877   0.511547  -0.838933  0.0965087  1.07157   -0.708145 
C  3.59698   1.62512   -1.55232  -0.687617  -0.425477   0.440714 
H  1.73356   4.84748   -1.61566  -0.975469   0.0849219  0.736749 
H  2.48036   5.51116   -3.03271  -0.339467   1.08709    0.291077 
H  3.27419   5.65741   -1.43843   0.459396  -0.708169  -0.175156 
H  2.77716   3.518     -4.66907  -0.418456   0.106736  -0.0891948
H  4.02049   4.69706   -4.16564   0.104584   0.513473  -0.347543 
H  4.35201   3.0092    -4.105     0.0437399 -0.270596   0.0147541
H  0.59429   2.95138   -2.32325  -0.706406   0.994105  -0.246073 
H -0.154088  1.20439   -0.939848  0.217563  -0.217735   0.186361 
H  1.97526  -1.63703    0.172135 -0.104568   0.277495  -0.166095 
H -0.405983 -0.0336575  1.211     0.224438   0.340401  -0.203149 
H -2.32365  -1.38973    2.15699  -0.202145   0.23559    0.0431487
H -2.80473  -3.31787    3.62744  -0.880861  -0.0683469  0.328327 
H  0.980865 -5.01013    2.76142  -0.238185   0.380874  -0.453405 
H  1.52238  -3.07022    1.35707   0.347199   0.157413  -0.300385 
H  3.84361  -0.207513  -0.543446  0.512635  -0.646867   0.390753 
H  4.66172   1.75444   -1.70874  -0.224741  -0.0400449 -0.10009  
36
Energy=-232.821350613 Properties=species:S:1:pos:R:3:forces:R:3
C -3.73019    1.98563    1.69542   -1.04272   -1.04737    0.0738334
N -3.46696    1.47082    0.385259  -0.358479   0.944441  -0.87611  
C -4.61638    1.03673   -0.364823   0.0875656  0.93631   -0.483258 
C -2.24859    0.899482   0.125499   1.26456   -0.468704   0.254504 
C -1.70306   -0.0562853  1.02829    0.0375797  1.10904   -2.1842   
C -0.426865  -0.469936   0.806437   0.837481  -1.13861    0.636173 
C  0.401122  -0.0432925 -0.237551  -1.14494    0.594494   0.404857 
C  1.75594   -0.546038  -0.312209   1.55906   -0.244176  -0.742328 
C  2.91672    0.0930835 -0.0366847 -1.72855    0.750479   0.101891 
C  4.24687   -0.368123  -0.249887   0.525997   0.667075   0.146741 
C  4.49984   -1.61214   -0.782636   0.525905  -0.974271  -0.198177 
C  5.78512   -2.10871   -0.870643  -0.123658   1.47438    0.610956 
C  6.8428    -1.27796   -0.451353  -0.830425  -1.06768   -0.60845  
N  8.13962   -1.85014   -0.521714   0.273161   0.452346  -0.264426 
O  8.26954   -2.82148   -1.23189    0.224807  -0.473632  -0.0665593
O  9.04419   -1.30603    0.073159   0.168893   0.106225   0.256633 
C  6.61196    0.0166544 -0.0280166  1.307     -0.148164   0.676335 
C  5.33219    0.464954   0.091379  -0.388707  -0.383926   0.0400776
C -0.195763   0.807272  -1.16478   -0.704176   0.120291   0.615071 
C -1.49667    1.29994   -0.982815   0.548193  -0.468262   0.477475 
H -2.93733    1.70323    2.3382     0.866871  -0.0593095  0.732618 
H -4.59947    1.38709    1.95938   -0.531103   0.354398   1.11612  
H -3.94972    3.04902    1.86405    0.106328  -0.135619  -0.796813 
H -4.40924    0.271459  -1.10767    0.277654  -0.104895   0.223624 
H -5.37604    0.724288   0.324009  -0.595235  -0.633239   0.321373 
H -5.03665    1.88975   -0.896224  -0.194898   0.238411  -0.293624 
H -2.31769   -0.592678   1.68427   -0.636224  -0.120063   1.07875  
H -0.0653366 -1.23796    1.49367    0.264124   0.173517  -0.18477  
H  1.84459   -1.53994   -0.762477  -0.18933    0.115417   0.248905 
H  2.87062    1.09779    0.38208   -0.182405  -0.103903  -0.0366165
H  3.67096   -2.2297    -1.07261   -0.0389418 -0.207944  -0.0733376
H  5.98339   -3.09906   -1.16377    0.186398  -0.827442  -0.402768 
H  7.49174    0.561425   0.342954  -0.549661   0.0174998 -0.356782 
H  5.20106    1.42719    0.521724  -0.425773   0.578779   0.11496  
H  0.323382   1.1233    -2.02848    0.615384   0.228503  -0.646459 
H -1.89494    2.03411   -1.67363   -0.0117375 -0.254392   0.0837787
36
Energy=-232.658926239 Properties=species:S:1:pos:R:3:forces:R:3
C -0.355407   -3.73858  -3.85729   -0.294008  -1.37071   -0.0322836
N  0.745966   -3.86216  -2.94841    0.309873  -0.244403  -1.0986   
C  1.10925    -5.20759  -2.59024    0.440247   0.255433   0.678721 
C  0.988688   -2.81778  -2.09477   -0.127081   0.975249   0.67936  
C -0.0831378  -2.23007  -1.36545    2.39598   -0.0783919 -0.270679 
C  0.18587    -1.09992  -0.658767  -1.00043    0.785873   1.0941   
C  1.42856    -0.462138 -0.578505  -0.0803923 -0.279648  -0.410971 
C  1.69375     0.764657  0.128667   0.0870646  1.07202    0.507071 
C  0.951853    1.36385   1.08907   -0.547766  -1.92663    0.693521 
C  1.33112     2.42114   2.00152    0.850844   1.02399   -2.35099  
C  1.14142     2.55588   3.35844   -0.511927  -0.212283   0.470733 
C  1.35044     3.76186   3.99734    0.455436   0.091298  -1.67135  
C  1.82267     4.84268   3.22699   -0.4062    -0.956345   1.17781  
N  1.97938     6.069     3.92394    0.522952   0.200566  -0.29979  
O  2.20529     5.99892   5.11085   -0.122747   0.118229   0.493207 
O  1.94374     7.10066   3.28944   -0.096739   0.25032   -0.207897 
C  2.1317      4.68774   1.88945   -0.105203   1.5754    -0.0899104
C  1.87374     3.50087   1.27477    0.0550406  0.305771   0.611257 
C  2.48006    -1.11926  -1.21258   -0.558623  -0.984566  -0.793845 
C  2.27054    -2.27088  -1.98592   -0.340929   0.638399   0.484504 
H -1.20472    -3.43206  -3.30388   -1.31902    0.508009   0.271523 
H -0.486164   -4.7887   -4.10974   -0.692435   0.160518  -0.854886 
H -0.308921   -3.14098  -4.77824    0.789659   0.0413665  0.46988  
H  0.420931   -5.96157  -2.96188    0.0638944  0.0714256 -0.149386 
H  2.10885    -5.37863  -2.93768    0.661384  -0.569848  -0.424874 
H  1.15233    -5.32273  -1.50786   -0.134784   0.0571533  0.291308 
H -0.968054   -2.75916  -1.18438   -1.13682   -0.387979  -0.301335 
H -0.651939   -0.710111 -0.0765459  0.261457   0.192322  -0.0791175
H  2.62352     1.26995  -0.151794  -0.043151  -0.403999   0.227497 
H  0.00345171  0.909139  1.37315    0.0969763 -0.252782  -0.0465993
H  0.759895    1.71996   3.9136    -0.147162  -0.201386   0.167487 
H  1.09731     3.91126   5.00711   -0.0746857  0.0566895  0.924687 
H  2.42715     5.60395   1.35871    0.089116  -0.601623   0.102355 
H  2.02714     3.4634    0.224363   0.0462287 -0.337926  -0.541349 
H  3.46982    -0.75715  -1.14475    0.77516    0.468289   0.0783859
H  3.09465    -2.70167  -2.54281   -0.161214  -0.0398     0.200457 
36
Energy=-232.774225064 Properties=species:S:1:pos:R:3:forces:R:3
C  5.06262   1.94352  -3.79574   0.75745   -0.959847   1.12396  
N  4.07512   2.62211  -3.01433  -0.045791   2.1634    -1.50656  
C  4.32638   4.02971  -2.85165   0.0843953  0.221436  -0.396619 
C  3.35414   1.9547   -2.05877   0.0512516 -0.956951   0.602407 
C  4.01288   1.07361  -1.15552  -2.0562     1.16457   -0.501431 
C  3.23302   0.318926 -0.336205  0.492991  -0.992596   1.07107  
C  1.83456   0.334113 -0.296332  0.156231  -0.173384  -0.479462 
C  1.11411  -0.646329  0.496054 -1.02618   -0.0265315  1.19693  
C -0.170702 -0.492715  0.892902  0.415555   1.43601   -1.09267  
C -1.05718  -1.24678   1.73242  -0.276995  -1.23491   -0.472372 
C -0.709018 -1.48794   3.04239   0.188407  -0.510942   0.824708 
C -1.38552  -2.41779   3.80658  -0.682755   0.154368  -1.4398   
C -2.48643  -3.07508   3.22299   0.92608    0.569094   0.888653 
N -3.12767  -4.05158   4.02878  -0.31423    0.20903    0.0479974
O -2.60876  -4.29785   5.09405   0.0488131 -0.432014   0.434804 
O -4.17062  -4.53296   3.64314  -0.154699  -0.194461  -0.213699 
C -2.91991  -2.75457   1.95103  -0.696673  -1.16669    0.107879 
C -2.20787  -1.86711   1.20373   0.506371   0.322602   0.11871  
C  1.22329   1.2824   -1.11278   0.945542   0.519615  -0.612554 
C  1.96215   2.07195  -2.00658  -0.0042061 -0.60544    0.601353 
H  4.55348   1.29169  -4.45714  -0.441907  -0.783659  -0.933102 
H  5.56854   1.3315   -3.05206   0.913732  -0.531994  -0.400482 
H  5.80537   2.51099  -4.37342  -0.609249   0.254025   0.531734 
H  3.47758   4.65302  -3.11886  -0.270657   0.064124   0.170902 
H  4.65586   4.21836  -1.84914  -0.0351171  0.444502   0.846639 
H  5.15464   4.32912  -3.49273  -0.0955332 -0.0226634 -0.13648  
H  5.03676   1.16729  -0.958838  1.20323   -0.209861  -0.218015 
H  3.77974  -0.306784  0.372629 -0.337249  -0.0855338 -0.0548959
H  1.64069  -1.52316   0.886321  0.0683237  0.37648   -0.326813 
H -0.718969  0.384892  0.552118  0.240607   0.142812  -0.368808 
H  0.148249 -0.987316  3.45103   0.219717   0.0761201  0.0907683
H -1.05853  -2.69777   4.76613   0.199067  -0.12479    0.903061 
H -3.74231  -3.36914   1.55816   0.277754   0.595023   0.0484243
H -2.51745  -1.73389   0.196405  0.0622334  0.367919  -0.63424  
H  0.176718  1.42307  -1.09641  -0.864597  -0.0478374 -0.0259035
H  1.44581   2.73153  -2.69448   0.154284  -0.021019   0.203906 
36
Energy=-232.790344917 Properties=species:S:1:pos:R:3:forces:R:3
C  5.94429  -1.02839   2.89122    0.954464  -0.629919  -0.133139 
N  5.79665  -0.581728  1.53658   -0.726408   0.160758  -0.673818 
C  6.86096   0.22461   0.998795   0.327647  -0.799046  -0.139181 
C  4.51786  -0.379327  1.08705   -1.36316    0.327931  -0.0846047
C  3.57502   0.304426  1.90537    0.614597  -0.91655   -2.24073  
C  2.28392   0.336787  1.47992   -1.527      0.716734   0.442151 
C  1.79662  -0.239237  0.301686   1.37557   -0.339522   0.223921 
C  0.398876 -0.327874 -0.0577177 -1.56096    0.672525  -0.555724 
C -0.294795  0.643593 -0.695595   1.66686   -0.342149   0.586321 
C -1.65862   0.584882 -1.09954   -0.520963   1.16835    0.251602 
C -2.35307  -0.594948 -1.2449    -0.514353  -0.706003  -0.28728  
C -3.64353  -0.613857 -1.73543    0.646216   1.5059    -0.0163248
C -4.25484   0.62073  -2.0299     0.291355  -1.80041    0.472541 
N -5.57674   0.52797  -2.5395    -0.028931   0.775395  -0.600854 
O -6.33711   1.41523  -2.22433   -0.45527    0.272412   0.177039 
O -5.84155  -0.36167  -3.31834    0.0155774 -0.34078    0.170716 
C -3.61241   1.81685  -1.77477   -1.14218    0.524986  -0.869417 
C -2.3247    1.80554  -1.33348    0.192141  -0.49096   -0.244689 
C  2.75956  -0.805824 -0.529706   0.9547     0.0726517  0.772819 
C  4.10406  -0.903253 -0.141112  -0.721292   0.254178   0.300037 
H  6.55501  -0.304143  3.36454    0.711696   0.726584   1.17176  
H  6.5502   -1.91728   2.72896    0.171914  -0.571256   0.797638 
H  5.10926  -1.26906   3.5637    -0.151366   0.261229  -1.00915  
H  6.57185   0.851181  0.159624  -0.346324  -0.022258   0.181906 
H  7.29096   0.801303  1.7936     0.270574   0.824491   0.395149 
H  7.65846  -0.428915  0.647319   0.257356  -0.217205  -0.197021 
H  3.88842   0.949857  2.6676     0.399492   0.216468   1.15698  
H  1.60443   0.911726  2.11284   -0.189108  -0.238876  -0.22831  
H -0.159697 -1.23362   0.199294   0.454999   0.140628   0.0571613
H  0.217327  1.5737   -0.939636  -0.0276569 -0.153484   0.123968 
H -1.85192  -1.5204   -1.03298    0.0334428 -0.235766  -0.0162352
H -4.14243  -1.51127  -1.96299   -0.507128  -0.802253  -0.0677814
H -4.14275   2.72256  -2.10161    0.363397  -0.280629   0.485757 
H -1.8383    2.74653  -1.25449    0.54482    0.385858   0.239802 
H  2.50111  -1.19811  -1.47558   -0.401524  -0.363755  -0.731294 
H  4.80837  -1.43482  -0.770601  -0.0631953  0.243733   0.0882829
36
Energy=-232.913668621 Properties=species:S:1:pos:R:3:forces:R:3
C -5.81445   0.738793    3.38776    1.00699   -0.75893    1.21028   
N -5.34755   1.38746     2.23263   -2.28401    1.47068   -0.835162  
C -5.77168   2.76504     2.11506    1.696      0.724609  -0.238378  
C -4.21903   1.00603     1.57176    0.972081  -1.30545   -0.357652  
C -2.94958   1.4111      1.9884    -0.477663   0.726706  -0.731727  
C -1.82801   0.970764    1.3452     1.17203    0.453918  -0.0665702 
C -1.90408   0.111706    0.257422  -1.02006   -0.67774   -0.134725  
C -0.838338 -0.505786   -0.459102   1.6096     0.402068  -0.782312  
C  0.45535  -0.0384497  -0.484926  -1.39643   -0.778852  -0.0454339 
C  1.54036  -0.613656   -1.22639   -1.37266   -1.48681   -0.477534  
C  1.42135  -1.82971    -1.9453    -1.1761    -0.611802  -0.502094  
C  2.42543  -2.34709    -2.72328   -0.292687  -0.236915  -0.0657923 
C  3.61011  -1.66223    -2.82277    0.489772   0.693583   0.0293813 
N  4.66072  -2.14781    -3.63401    1.5356     0.13064    0.255375  
O  4.44941  -3.09112    -4.36183   -0.344405  -0.289025  -0.314666  
O  5.77709  -1.63856    -3.51339   -0.869735  -0.0454695 -0.0474546 
C  3.73824  -0.46499    -2.14464    1.5868     0.585635   0.234518  
C  2.74887   0.00891507 -1.32783    1.18319    1.7601     0.319003  
C -3.18689  -0.33142    -0.138947   0.473345   0.151034   0.834328  
C -4.31544   0.0490194   0.550234   1.20707    0.233375  -0.0472771 
H -5.33278  -0.243507    3.408     -0.511314  -0.230306   0.0405365 
H -6.90143   0.674574    3.55172    0.41006    0.0711692 -0.457314  
H -5.33693   1.28783     4.20594   -0.431536  -0.0651805  0.932471  
H -6.38023   2.88661     1.25441   -1.19593   -0.0289513 -0.690177  
H -6.25408   3.14827     3.00887    0.019907  -0.111988   0.00607161
H -4.90534   3.42417     1.84523   -0.236828  -0.321502   0.626773  
H -2.86968   2.2203      2.68701    0.0146415 -0.0550863  0.527621  
H -0.859032  1.34583     1.69101   -0.278707  -0.30366   -0.14061   
H -1.19131  -1.32296    -1.12248    0.711321   0.515244   0.566142  
H  0.687759  0.858664    0.0615886  0.0475742  0.0590891  0.189002  
H  0.477855 -2.39532    -2.05097    0.44571    0.579986   0.633206  
H  2.36834  -3.25512    -3.29867   -0.416475  -0.190589   0.08686   
H  4.69278   0.0815462  -2.20267   -0.51947   -0.311288  -0.108553  
H  2.92768   0.973099   -0.819047  -0.189596  -0.614667  -0.2177    
H -3.21463  -1.05142    -0.934817  -0.342932  -0.0615495 -0.195854  
H -5.20681  -0.416347    0.249637  -1.22514   -0.0720869 -0.0345788 
36
Energy=-230.061912451 Properties=species:S:1:pos:R:3:forces:R:3
C -6.50356    0.678658    -1.43819    -0.486526  -1.0478    -0.935519 
N -5.99603    0.366621    -0.165639   -1.25119    1.05119    1.89564  
C -6.91692   -0.041545     0.875617   -1.47062    0.0980499 -1.51848  
C -4.70429   -0.0272459    0.0134867   1.92454    0.174496  -0.504242 
C -4.30487   -1.35101     -0.179586   -0.391953   0.499005   1.23113  
C -2.99423   -1.71283     -0.0499129   1.90096   -1.18147    0.0885535
C -2.01388   -0.786929     0.27972     1.75086    5.13656   -0.653661 
C -0.502051  -0.372572     0.0469872   0.44261   -4.416      0.508277 
C  0.4191     0.644321     0.147541   -2.93307   -2.32905   -1.2507   
C  1.83487    0.345699    -0.00856305  0.714919   1.20953   -1.24871  
C  2.68992    0.759842    -1.06078    -1.03384    0.991912  -0.674535 
C  4.05787    0.68644     -0.993957    0.452013  -0.127699  -0.104365 
C  4.64285    0.191927     0.144297   -0.706642  -0.51568    0.810927 
N  6.04648    0.0950879    0.283206    2.02858   -0.698131  -0.865135 
O  6.64358    1.05166      0.722123   -0.192068   0.207414   0.317468 
O  6.62128   -0.911746    -0.136378   -1.01768    0.746409   0.477404 
C  3.82644   -0.198918     1.18851     1.09549   -1.02552    0.961262 
C  2.46293   -0.172682     1.08469    -0.249063  -0.624948   1.76693  
C -2.41145    0.561026     0.434725   -1.97599   -0.2084    -0.0834472
C -3.71714    0.945431     0.232833    0.455724  -0.86529    0.269215 
H -5.78978    0.306158    -2.17919     0.0474479  0.517446  -0.20477  
H -6.81394    1.71544     -1.6414      0.267325  -0.179691   0.243215 
H -7.35858    0.000287036 -1.5257     -0.549311   0.363801  -0.703479 
H -6.77664   -1.06471      1.11913     0.601523  -1.03841    0.761549 
H -6.93881    0.585656     1.76139     0.200409   0.139817  -0.0251943
H -7.94055   -0.0805717    0.419032    0.479844   0.52468    0.474722 
H -5.0562    -2.11364     -0.235635   -0.173525  -0.199707  -0.409825 
H -2.73992   -2.77018     -0.17848     0.0916512  0.31981   -0.0956414
H -0.208798  -1.42834     -0.13128     1.75382    0.723951  -0.203212 
H  0.0635423  1.65971      0.155308    0.470462   0.29185    0.204768 
H  2.34425    1.29556     -1.96342    -0.386352  -0.575469   0.63364  
H  4.74133    1.00733     -1.76127    -0.332985   0.148058  -0.411437 
H  4.28657   -0.61575      2.09832    -0.21979    0.311622  -0.452785 
H  1.87956   -0.502586     1.96293     0.258113   0.210783  -0.62989  
H -1.6253     1.26906      0.617035   -0.746678   0.361553   0.292056 
H -3.89358    1.97955      0.263322   -0.818988   1.00534    0.0382696
36
Energy=-230.749475229 Properties=species:S:1:pos:R:3:forces:R:3
C  3.28866  -1.79821    2.90527    1.12647   -0.883777  -0.742641  
N  2.87985  -0.499958   2.55544    0.770883   1.24807    1.94305   
C  3.834     0.558208   2.80363    0.247479   0.261319  -1.72597   
C  1.91917  -0.288439   1.61303   -1.53829   -0.444286  -0.779421  
C  2.21533  -0.281394   0.248699  -0.0281508  1.01187    0.765625  
C  1.2275   -0.12409   -0.68134   -1.14799    0.23974   -1.93056   
C -0.100553  0.0371495 -0.310773  -3.67564   -0.0245651  2.98681   
C -1.61629  -0.0647444 -0.665222   1.83628    0.282266  -4.13064   
C -2.78147   0.583422  -0.326209   2.12214   -0.983168  -0.523888  
C -3.9521    0.632971  -1.15462    0.74557   -1.76917   -0.950399  
C -4.11741  -0.115585  -2.34715    0.741691  -1.14289   -0.290819  
C -5.27696  -0.120613  -3.07964    0.063569   0.0101315 -0.350374  
C -6.3407    0.629991  -2.64672   -0.192474   0.786929   0.539069  
N -7.5618    0.678086  -3.3583    -0.588261  -0.548473  -1.69713   
O -8.5826    0.404222  -2.76907   -0.22001    0.269854   0.529253  
O -7.53114   0.885862  -4.57322    0.394639  -0.0213977  1.00421   
C -6.20526   1.35135   -1.47583   -1.2064     1.0874     0.211754  
C -5.02405   1.39094   -0.787499  -0.954667   1.07897    1.55764   
C -0.406261 -0.011294   1.06882    1.68111   -0.262635   0.752974  
C  0.573237 -0.243538   2.00689    0.122785   0.14215   -0.904955  
H  3.02587  -2.46497    2.07841   -0.292544  -0.421338   0.337307  
H  2.9823   -2.20341    3.88226   -0.162239   0.267423  -0.264671  
H  4.37939  -1.72006    2.84965    0.214031  -0.753188   0.485571  
H  3.35247   1.40686    3.22046   -0.550703   0.677979   1.01633   
H  4.68384   0.241709   3.40035   -0.198463  -0.0212486  0.00339776
H  4.19696   0.987612   1.83323    0.277612  -0.495402   0.28892   
H  3.24     -0.202573  -0.0564027  0.270836  -0.375551  -0.138711  
H  1.51833  -0.0917962 -1.73659   -0.230528  -0.0635877  0.244242  
H -1.53166  -0.709124  -1.56524   -1.16161    0.43809    0.0630286 
H -2.84415   1.05495    0.638797  -0.0789906  0.650562  -0.10858   
H -3.38614  -0.85647   -2.71809   -0.0443587  0.77294    0.545647  
H -5.44893  -0.688689  -3.97773    0.441776  -0.213553  -0.101202  
H -7.04716   1.97248   -1.13142    0.392148  -0.416988  -0.174904  
H -4.99532   1.99168    0.139199   0.100792  -0.339483  -0.58401   
H -1.44727   0.0423576  1.32575    0.49808    0.0261273  0.863744  
H  0.234386 -0.370687   2.99202    0.223417  -0.0711246  1.26031   
36
Energy=-231.739099045 Properties=species:S:1:pos:R:3:forces:R:3
C  1.26168   -3.00799    4.29066   0.44963    -1.34644   -1.38759  
N  0.0651964 -2.29577    4.07857  -1.25285     0.244176   2.43395  
C -0.563824  -1.80907    5.28874  -1.36707    -0.728927  -0.220784 
C -0.150383  -1.54211    2.96443   0.441679    0.62898   -2.01435  
C  0.423803  -0.279232   2.80759  -0.994555   -0.397207   0.446098 
C  0.240564   0.435289   1.65806  -0.225992    1.53442   -1.42934  
C -0.52079   -0.0598146  0.608183 -1.36617    -1.92015   -0.252518 
C -1.00797    0.221561  -0.763799  0.0151343   3.25315   -1.26575  
C -2.07834    1.02028   -1.09401   1.03122    -1.95348    0.998685 
C -2.54194    1.45978   -2.3998    1.05366     1.64917    0.0217531
C -2.53752    2.85514   -2.65032   0.508648    0.802398   0.89152  
C -2.70519    3.3976    -3.89882  -0.260893    0.273011   0.0421452
C -2.88435    2.55921   -4.96998   0.00703748 -0.54583   -0.061905 
N -3.04557    3.09463   -6.26826   0.110287   -0.830068  -1.8023   
O -3.72399    4.08331   -6.43091   0.0434987   0.368809   0.451991 
O -2.54072    2.47349   -7.20606  -0.20055     0.297927   0.838264 
C -2.87237    1.19521   -4.74859  -0.660859   -0.720991  -1.49357  
C -2.76099    0.671341  -3.4901    0.210646   -1.92519   -0.403672 
C -1.06812   -1.35573    0.750014  0.940504    0.149068   0.865779 
C -0.826173  -2.11112    1.87437   0.21958     0.99686   -0.0830811
H  0.906183  -4.01833    4.51461   0.642965   -0.328498   0.590771 
H  2.03234   -2.66931    5.00054  -0.459369    0.255349  -0.114033 
H  1.68091   -3.08923    3.28242   0.601176   -0.0483619  0.169934 
H -0.166253  -2.36025    6.10359   0.771927   -0.140383   0.877045 
H -0.5139    -0.738564   5.4619    0.086097    0.156179  -0.0310919
H -1.63368   -2.14404    5.32048   0.346266    0.606526  -0.402713 
H  0.842715   0.207272   3.66612   0.504837   -0.0207181  0.100839 
H  0.68455    1.43464    1.60021  -0.161808   -0.295537  -0.168503 
H -0.296726  -0.167281  -1.52232  -0.635195    0.533823   0.214261 
H -2.81748    1.22531   -0.339602  0.280709    0.504989   0.623734 
H -2.26923    3.61746   -1.89657  -0.309936   -0.919907   0.0282808
H -2.68919    4.4481    -4.13345   0.0506196   0.235621   0.429845 
H -3.03542    0.515121  -5.59953   0.173275    0.42094    0.393596 
H -2.76093   -0.429361  -3.39557  -0.0240907   0.689118   0.0673028
H -1.59068   -1.74547   -0.102988 -0.249361   -0.405169   0.0823948
H -1.18216   -3.09784    1.84103  -0.320699   -1.07367    0.563009 
36
Energy=-231.561235437 Properties=species:S:1:pos:R:3:forces:R:3
C -1.41442   -4.94261  -2.22798  -0.556277  -0.0992145 -1.55552  
N -0.202834  -4.31796  -1.8854    1.75732   -1.36724    0.445467 
C  0.982694  -4.77937  -2.57472   0.858078   0.845828   0.984805 
C -0.178618  -3.04367  -1.40437  -0.812797   1.47544    0.962831 
C -0.211788  -1.93572  -2.25319   1.37644   -0.63439    0.293198 
C -0.244135  -0.667257 -1.74773   0.124198   1.51646   -0.119165 
C -0.242139  -0.429666 -0.380042 -3.9206    -1.09249    1.14087  
C -0.918278   0.718998  0.379015  1.83658    1.90215   -1.01873  
C -2.11514    1.30362   0.723143  1.86745   -2.02683   -1.16965  
C -2.30352    2.57191   1.36724   2.37609    0.0676778  0.785493 
C -1.25246    3.20983   2.07302   1.3724    -0.141454  -0.247359 
C -1.36675    4.45821   2.62944   0.335934  -0.0184053  0.111301 
C -2.5519     5.13758   2.50188  -0.85217   -0.0761462 -0.0045727
N -2.72761    6.41595   3.08105   1.07868    1.33852   -0.165244 
O -3.81877    6.9381    3.05054  -0.457007  -0.176822   0.108518 
O -1.72278    6.99993   3.49269  -0.576459  -0.658243  -0.0408585
C -3.58191    4.54012   1.80061  -1.51409    0.674032   0.289068 
C -3.47146    3.27182   1.30078  -1.85437   -0.017405  -0.969275 
C -0.25031   -1.55197   0.47986  -0.0642302  0.321281  -0.696478 
C -0.29274   -2.83249  -0.021954  0.547993   1.12091   -0.464726 
H -2.1285    -4.16091  -2.50432  -0.488423  -0.170007   0.341263 
H -1.84784   -5.67713  -1.53145   0.279274   0.351691   0.0336888
H -1.16119   -5.42207  -3.17924  -0.625485  -0.617848  -0.0242113
H  1.11071   -5.81132  -2.36372  -0.195048  -1.24896   -0.230419 
H  0.999216  -4.57966  -3.64164  -0.0195352  0.0360115 -0.3153   
H  1.90835   -4.35944  -2.10077  -0.818198   0.275648  -0.442789 
H -0.0134414 -2.07927  -3.29688  -0.325646  -0.089166  -0.356982 
H -0.234901   0.166889 -2.45716  -0.222372  -0.154059   0.360766 
H  0.0532227  1.2481    0.472104 -0.897403   1.00664    1.10012  
H -3.02762    0.800324  0.455603 -0.201663  -0.253401  -0.090649 
H -0.218409   2.82329   2.12375  -0.913178  -0.376973  -0.089059 
H -0.588401   4.9841    3.15525   0.353556  -0.28687    0.0399452
H -4.54347    5.06972   1.71036   0.580235  -0.189879   0.0135626
H -4.33972    2.86359   0.753108  0.558147   0.122041   0.350837 
H -0.32266   -1.34352   1.53052  -0.0337989 -0.201904   0.28769  
H -0.406394  -3.59383   0.691422  0.0463597 -1.15663    0.351564 
36
Energy=-232.445298474 Properties=species:S:1:pos:R:3:forces:R:3
C  3.69624   -2.88303   1.00679    0.830014     0.908174   1.0486   
N  2.32701   -3.1621    1.15346   -0.281717    -2.73644   -0.268073 
C  1.97529   -4.18414   2.11516    0.244051     1.25285    1.24405  
C  1.36906   -2.25316   0.818897  -0.615615     1.36106   -1.0509   
C  0.98393   -1.23436   1.69233   -0.423329    -1.0598     0.0219672
C  0.0623209 -0.29968   1.3148    -1.07091      0.96133    0.412576 
C -0.526835  -0.326207  0.0581277  0.870904    -1.04157   -1.01352  
C -1.48055    0.52984  -0.575867  -1.72877      1.66557    0.950038 
C -2.52108    1.12495   0.0992965  1.11156     -1.77601   -1.85121  
C -3.52993    1.87324  -0.63967   -1.42208     -0.368272   1.14692  
C -4.92671    1.631    -0.650158  -0.224583    -1.04407    1.13758  
C -5.84613    2.53951  -1.10885   -0.282709    -0.0937728 -0.305897 
C -5.40654    3.75003  -1.58189    0.739537     0.338297  -0.387622 
N -6.3006     4.7244   -2.08319   -1.85647      0.10354   -0.0720145
O -6.10588    5.88625  -1.80678    0.508043     0.312969  -0.104809 
O -7.30751    4.34418  -2.68463    0.991434    -0.075873   0.370567 
C -4.04988    4.01224  -1.5618     0.363009     1.35107   -1.06412  
C -3.14159    3.07435  -1.15437    1.4393       1.34741   -0.421727 
C -0.106737  -1.33305  -0.841239   0.568136     0.565462   0.697084 
C  0.874844  -2.23269  -0.494123  -0.702144     0.831537   0.566011 
H  3.79515   -1.81064   0.813082   0.283098    -0.12535   -0.470308 
H  4.28435   -3.49093   0.301721  -0.412361     0.109479   0.0441763
H  4.07601   -3.00689   2.02627    0.908134    -0.136717  -0.0312075
H  0.957655  -4.46924   2.02041   -0.862283    -0.5593    -0.696526 
H  2.63896   -5.04307   2.10043    0.000100328  0.114786  -0.195284 
H  1.9652    -3.73629   3.14334    0.537019    -0.31365   -0.0703068
H  1.26667   -1.30496   2.72399    0.432773     0.213359   0.192826 
H -0.229498   0.457609  2.05001    0.0492491   -0.117025  -0.387659 
H -1.3504     0.623437 -1.67438   -0.375497     0.194226   0.943204 
H -2.68169    0.860958  1.12984   -0.101223     0.17251    0.0814025
H -5.40582    0.756489 -0.173784   0.867114     0.204855  -0.312744 
H -6.91379    2.40208  -1.11613   -0.0737889   -0.46085    0.139364 
H -3.68633    4.97347  -1.95812   -0.272158    -0.442804   0.291658 
H -2.07447    3.3599   -1.16871   -0.638366    -0.308839   0.0380657
H -0.522239  -1.28861  -1.83016    0.030661    -0.329143  -0.228185 
H  1.19553   -2.87067  -1.26328    0.56986     -1.01899   -0.393971 
36
Energy=-231.598317428 Properties=species:S:1:pos:R:3:forces:R:3
C -3.70327    3.81836   -3.17605  -0.176617   1.10195      0.863879 
N -2.43792    3.27122   -3.4481    0.666028   0.184959    -2.33934  
C -1.53243    4.0178    -4.29656  -1.03466    1.51889      0.687458 
C -1.8627     2.35468   -2.62054  -0.18403   -1.57944      1.22126  
C -1.1603     2.73526   -1.47558   0.742927   0.0194316   -1.27438  
C -0.640221   1.79776   -0.629329  0.751671  -0.182773     0.95739  
C -0.784939   0.438805  -0.872924 -3.19287   -0.000667352  1.07522  
C -0.785512  -0.62195    0.186357  2.41503    0.0967193    0.543085 
C -1.26897   -0.860901   1.45201   1.60544    1.55032     -3.43814  
C -0.742539  -1.94013    2.24877   1.29993   -0.0751507    0.360411 
C  0.616449  -2.20903    2.54983   0.653041   1.29889     -0.569407 
C  1.01506   -3.174      3.43924   0.203843  -0.355873     0.0768454
C  0.0609071 -3.92311    4.08018  -1.02734   -0.0500594   -0.314801 
N  0.40035   -4.93571    5.0069    1.53849   -1.43764      0.559782 
O  0.162923  -4.74324    6.17771  -0.487477   0.154361     0.115778 
O  1.01909   -5.92482    4.60821  -0.708926   1.03182     -0.077564 
C -1.26993   -3.66262    3.8143   -0.895154  -1.33542      0.696986 
C -1.64973   -2.73609    2.88267  -1.83716   -0.260273     0.664171 
C -1.53147    0.0529181 -2.00996   0.396075   0.352733     0.783233 
C -2.12106    0.99095   -2.82594   1.08528    0.0273317    0.826667 
H -3.93826    3.60522   -2.12882  -0.47082   -0.277192    -0.154209 
H -4.53903    3.57357   -3.84995   0.347959  -0.158357     0.115575 
H -3.50323    4.89475   -3.19165  -0.834423   0.437401    -0.149531 
H -0.546413   4.01164   -3.90467   1.09489   -0.651861     0.165668 
H -1.55216    3.74151   -5.34619  -0.0787039 -0.153362    -0.0670905
H -1.78558    5.10524   -4.19075  -0.134856  -0.438373    -0.512733 
H -0.863123   3.75978   -1.36936  -0.267877   0.39566      0.222257 
H -0.0689721  2.14995    0.236007 -0.313203  -0.296252    -0.139813 
H  0.0729774 -1.18169   -0.240383 -0.615983  -1.03837      1.04507  
H -1.99017   -0.176675   1.86336  -0.279791  -0.222765     0.113077 
H  1.46111   -1.58658    2.20291  -0.896884  -0.160869    -0.298094 
H  2.03326   -3.39591    3.70921   0.282735   0.322179    -0.319209 
H -2.04218   -4.27251    4.30914   0.43293    0.350193    -0.17581  
H -2.7331    -2.58664    2.72632   0.705675  -0.0569869   -0.0186431
H -1.69135   -1.00111   -2.13662  -0.16875   -0.209336    -0.213402 
H -2.74352    0.607522  -3.57892  -0.616413   0.0981821   -1.03164  
36
Energy=-230.84890394 Properties=species:S:1:pos:R:3:forces:R:3
C -5.20291    1.30523  -3.78838   -1.75691   -0.086478   -0.656508 
N -5.20496    1.30514  -2.38078   -0.525581   1.97662     1.24251  
C -6.44464    1.38876  -1.63509   -0.879318   0.453513   -2.03671  
C -4.17566    0.714268 -1.71205    2.05664   -0.629933    0.264317 
C -4.13365   -0.664286 -1.49531   -0.443471   0.935411    0.666099 
C -3.06462   -1.2428   -0.87238    1.46312   -1.38284     1.05364  
C -1.98608   -0.489133 -0.429919   1.86296    3.39581     0.546308 
C -0.53667   -0.419681  0.0779217 -0.177227  -3.75191     0.935741 
C  0.0418106  0.124212  1.20142   -1.49003   -0.90934    -3.17304  
C  1.34011   -0.33357   1.63729    1.55138    0.987375   -1.03311  
C  2.58408   -0.197093  0.971181  -0.331892   0.896812   -1.15434  
C  3.7877    -0.508516  1.55036    0.249777   0.00369548 -0.0485617
C  3.80445   -0.974158  2.84081   -0.567091  -0.410425    0.326487 
N  5.0271    -1.32634   3.45834    1.41079    1.02005     1.08207  
O  5.12346   -2.37155   4.06039   -0.364593  -0.286061   -0.153432 
O  5.92551   -0.48204   3.44477   -0.661947  -0.574163   -0.476461 
C  2.60334   -1.0957    3.51329    0.347173  -1.21978     1.36325  
C  1.40735   -0.835198  2.90308   -0.886238  -0.157557    1.77861  
C -2.00935    0.901173 -0.686007  -1.44995    0.00155364 -0.871352 
C -3.04811    1.4798   -1.37847    0.0454109 -0.950463    0.310774 
H -5.41671    0.28569  -4.12329    0.44755   -0.318176   -0.687871 
H -4.3684     1.76104  -4.34367   -0.127332  -0.238534    0.721166 
H -6.13257    1.85064  -3.98115    0.239705   0.3026     -0.854509 
H -6.83585    0.416366 -1.47005   -0.328488  -1.24263     0.8203   
H -6.42146    1.97567  -0.722146   0.402433  -0.00501168 -0.0726282
H -7.22207    1.80485  -2.32812    0.554563   0.273509    0.61446  
H -5.02776   -1.23715  -1.64239   -0.0870195 -0.259514   -0.394694 
H -3.0975    -2.32321  -0.696883   0.178994   0.300076   -0.0209932
H -0.0169175 -1.16483  -0.560074   0.49908    0.336628    0.876167 
H -0.446109   0.956211  1.67809   -0.143798  -0.329569    0.625825 
H  2.70807    0.291173 -0.0124236 -0.723776  -0.449469    0.445352 
H  4.75322   -0.401351  1.08654   -0.0995873  0.176165   -0.466616 
H  2.60549   -1.48763   4.54266    0.0706001  0.264216   -0.52135  
H  0.490742  -0.957217  3.50759    0.505971   0.100447   -0.477823 
H -1.13239    1.45051  -0.40005   -0.368284   0.654389   -0.196369 
H -2.92402    2.49492  -1.61426   -0.473618   1.12298    -0.376709 
36
Energy=-232.017404493 Properties=species:S:1:pos:R:3:forces:R:3
C -4.63214   4.46533  -0.779055    -0.225207  -0.476334   1.72771   
N -3.54294   4.05407  -1.56499     -0.253443   1.60136   -2.52713   
C -2.89879   5.13522  -2.27757      1.75315   -0.579265   0.232221  
C -2.80749   2.93854  -1.29944     -0.0684688 -1.58356    0.803195  
C -1.78259   2.94102  -0.351436     0.38795    0.438894  -1.17947   
C -1.09564   1.79702  -0.0600711    0.90626   -0.180356   0.545375  
C -1.3841    0.595181 -0.692052    -1.72062   -0.0921902  1.33426   
C -0.965248 -0.699552 -0.175232     1.84473   -0.549002  -0.404319  
C -0.478055 -1.11177   1.04355      0.168576   1.56415   -2.74787   
C  0.298048 -2.34215   1.13659      0.746735   0.352666   1.45003   
C  1.60654  -2.47837   1.66489      0.127215   1.49756    0.57061   
C  2.15871  -3.68566   2.00937      0.279312  -0.358095  -0.00832662
C  1.41756  -4.82813   1.84254     -1.01118    0.0533333 -0.581022  
N  1.92181  -6.10327   2.1867       1.57797   -1.59428   -0.259083  
O  1.87811  -6.43932   3.34833     -0.303519   0.112609   0.231184  
O  2.4724   -6.78371   1.31837     -0.842101   0.915765   0.503191  
C  0.13267  -4.71372   1.34692     -0.357308  -1.64071   -0.65824   
C -0.382845 -3.50908   0.954872    -1.63263   -0.932433  -0.509908  
C -2.44918   0.583065 -1.62185      0.635774   0.0668054  0.759357  
C -3.19375   1.71423  -1.86562      1.15343   -0.271538   0.539711  
H -5.04869   3.55437  -0.338642    -0.515886   0.136038  -0.179123  
H -5.40641   5.0986   -1.23951      0.504049  -0.454365  -0.16786   
H -4.16856   4.98362   0.0667339   -0.565583   0.716819   0.558559  
H -3.20415   5.12318  -3.29366     -0.84641    0.35069   -1.06439   
H -3.04686   6.10954  -1.82232     -0.0430584  0.0421385  0.090253  
H -1.80067   4.93919  -2.39381     -0.549554   0.191254   0.594952  
H -1.40786   3.88165   0.000755781 -0.174788   0.293594   0.397125  
H -0.27867   1.8614    0.666281    -0.331957  -0.222777  -0.192587  
H -0.825608 -1.2902   -1.10478     -0.0395509 -0.628599   1.07573   
H -0.503553 -0.419729  1.86691      0.0577412 -0.0482181  0.188061  
H  2.24215  -1.62684   1.96844     -0.725372  -0.128706  -0.574207  
H  3.13897  -3.82963   2.43033      0.211363   0.509172  -0.00321327
H -0.462328 -5.62743   1.19092      0.297786   0.475294   0.188609  
H -1.41746  -3.50045   0.5676       0.669906   0.118991   0.235849  
H -2.7004   -0.372272 -2.04234     -0.22501   -0.108872  -0.25821   
H -4.02894   1.58026  -2.48688     -0.890302   0.412151  -0.711018  
36
Energy=-229.991402773 Properties=species:S:1:pos:R:3:forces:R:3
C  2.86848    3.72566    1.1463   -0.312708  -0.0353298  -2.01306   
N  2.52257    2.54597    1.83171   1.42421   -0.566632    2.45844   
C  3.05615    2.42896    3.17382   1.53936   -0.379783   -0.45239   
C  1.34904    1.88388    1.63105  -1.65264   -0.382284   -1.28482   
C  0.148585   2.32822    2.18837   0.749453  -0.944288    0.613521  
C -1.02595    1.68161    1.9278   -2.16209   -0.617297    0.00317581
C -1.07316    0.562999   1.10712   2.03934   -2.14879    -4.65668   
C -1.95347   -0.188128   0.023215 -3.13261    1.10079     2.87841   
C -1.95385   -1.07496   -1.02856   0.618638   3.42256     2.6632    
C -3.20998   -1.63131   -1.48744  -0.85338    0.725604   -1.64186   
C -4.14274   -1.06435   -2.39205   0.936327   1.24531    -0.423296  
C -5.19054   -1.76513   -2.93255  -0.316809  -0.0817881  -0.0536259 
C -5.3552    -3.08392   -2.59187   0.491492  -0.0351745   0.684833  
N -6.43461   -3.82198   -3.13     -0.515767  -2.0159     -1.32384   
O -7.4755    -3.91357   -2.51978   0.13271    0.474717    0.22764   
O -6.2249    -4.43091   -4.18136   0.0288058  0.800162    0.75928   
C -4.4447    -3.6597    -1.72635  -1.00249   -1.55892     0.467019  
C -3.43883   -2.93259   -1.15176   0.75157   -1.49452     0.745152  
C  0.135501   0.137402   0.509559  1.23182    1.12951     0.992244  
C  1.30909    0.827746   0.70819  -0.744154  -0.0769084   0.602855  
H  3.66599    3.39572    0.47365   0.613573   0.80158    -0.123786  
H  3.13127    4.64986    1.68419  -0.167971  -0.596562    0.187098  
H  2.0144     3.89959    0.483583  0.0237866  0.643705   -0.074689  
H  3.26354    3.40529    3.53382  -0.26999    1.14159     0.849804  
H  2.47893    1.84902    3.88722  -0.150218  -0.00440597 -0.283374  
H  4.09547    2.01288    3.1067   -0.59775   -0.365976    0.0600804 
H  0.183039   3.05619    2.97458  -0.0470677  0.48265    -0.053514  
H -1.93318    2.0509     2.41741   0.122243  -0.0946517  -0.314024  
H -2.88708    0.148489   0.520688 -0.912556  -1.05824    -1.37732   
H -1.03632   -1.23118   -1.56823  -0.0759358 -0.593472   -0.201679  
H -4.03564   -0.0606138 -2.84183   0.323938  -0.423333    0.798436  
H -5.90768   -1.37782   -3.63579   0.153251   0.537451   -0.044287  
H -4.58066   -4.71228   -1.4317    0.0920943  0.526656   -0.236603  
H -2.75239   -3.46493   -0.46919  -0.396724   0.432431   -0.390333  
H  0.0609097 -0.684007  -0.177687  0.772112  -0.00401805  0.223311  
H  2.12745    0.501216   0.137999  1.26613    0.0135548  -0.265306  
36
Energy=-233.980165012 Properties=species:S:1:pos:R:3:forces:R:3
C -1.23565  -3.71626  -3.53736   0.454589  -0.366663   -0.102173  
N -1.6636   -3.23537  -2.25349   0.161327  -0.30693     0.368045  
C -2.66079  -4.06271  -1.58017   0.30214    0.493612    0.246751  
C -0.903829 -2.32729  -1.56149  -0.58565    0.409003    0.181282  
C  0.405469 -2.01107  -1.91888   0.556477  -0.0900492  -0.0937263 
C  1.13755  -1.03647  -1.27343   0.164437  -0.263979    0.13634   
C  0.571383 -0.343203 -0.200022  0.26449    0.276592   -0.0741493 
C  1.2435    0.657546  0.574819  0.766715   0.245173   -0.412832  
C  2.5185    1.09491   0.442376 -0.157485  -0.255555   -0.307794  
C  3.15814   2.11644   1.21533  -0.0211353  0.280824    0.0464695 
C  2.48925   2.84162   2.21989   1.09471    0.445095    0.10761   
C  3.19831   3.75781   2.97337   0.283313   0.0154212   0.00768738
C  4.54942   4.01057   2.69603  -0.363371   0.0161346   0.406823  
N  5.26924   4.93474   3.53248  -0.61111    0.00953558 -0.253128  
O  4.7191    5.3744    4.53096   0.203236  -0.24133    -0.309813  
O  6.37603   5.24957   3.155     0.458428   0.158274    0.133316  
C  5.19924   3.35843   1.65333  -0.13575   -0.107065    0.0784373 
C  4.50895   2.41274   0.934983 -0.122051  -0.206922    0.197582  
C -0.761111 -0.615933  0.122002  0.262526   0.0588482   0.0585246 
C -1.48683  -1.56061  -0.522921  0.16766   -0.752508   -0.707517  
H -2.08764  -3.71919  -4.19271  -0.475164  -0.0536384  -0.416824  
H -0.810749 -4.7391   -3.53802  -0.162194   0.195249    0.289355  
H -0.472408 -3.07584  -3.97563  -0.229877   0.130708    0.0408633 
H -2.48316  -4.08918  -0.489311 -0.0483614  0.0979536  -0.49506   
H -3.68316  -3.71104  -1.76218   0.132404   0.0419413  -0.0245626 
H -2.56795  -5.07032  -1.96308  -0.0609614 -0.284336   -0.039384  
H  0.891766 -2.59986  -2.68202   0.100575   0.123835   -0.0215107 
H  2.17798  -0.86234  -1.55738  -0.463282  -0.051855    0.0653775 
H  0.641999  1.14139   1.3097   -0.381095   0.092019    0.445729  
H  3.17373   0.685027 -0.31389  -0.141281  -0.239654   -0.0697696 
H  1.45543   2.69251   2.41043  -0.47491   -0.140716    0.137207  
H  2.79055   4.30611   3.8157   -0.23422   -0.143867   -0.205987  
H  6.23305   3.56502   1.44744   0.15343    0.0870821   0.00929518
H  5.03806   1.83124   0.188731 -0.160118   0.138272   -0.0195256 
H -1.2261   -0.060744  0.901555 -0.230442   0.343862    0.470136  
H -2.50899  -1.71222  -0.265577 -0.467998  -0.154365    0.126925  
36
Energy=-232.426533028 Properties=species:S:1:pos:R:3:forces:R:3
C  1.1606    -5.74465  -1.03851    0.0410179 -0.277362  -0.612973 
N  1.82391   -4.81229  -0.170452   0.740728  -1.13569    0.219052 
C  3.11666   -5.27056   0.330777  -0.259728   0.552008   0.488728 
C  1.47201   -3.48684  -0.161234  -0.0460475  0.204165   0.712577 
C  0.655483  -2.91627  -1.13577   -0.154796  -0.24011   -0.196601 
C  0.234308  -1.60416  -1.07776    0.133701   0.968287   0.0930098
C  0.651094  -0.790014 -0.0209586  2.35722    0.202433  -0.120804 
C  0.677699   0.684972  0.105468  -1.19191    1.56971   -0.744578 
C  1.49505    1.75666  -0.0282451  0.786144  -2.43645   -0.71772  
C  1.32891    3.19223   0.05616   -1.77955    0.803883   0.969547 
C  1.2122     4.05478  -1.05056   -0.0711163  0.0215412  1.01505  
C  0.7787     5.35158  -0.849865   0.0997337  0.468621   0.554451 
C  0.523539   5.82188   0.446288   0.326598  -0.210316  -0.591569 
N  0.0358051  7.16716   0.602639   0.368851   0.375289   0.194374 
O  0.643152   8.08864   0.0783098 -0.35765   -0.726123   0.0362637
O -0.945248   7.29191   1.3016    -0.151609   0.145098   0.114321 
C  0.712994   5.00248   1.5542    -0.162541   0.336345  -0.258298 
C  1.09735    3.69924   1.35246   -0.142157  -0.251048  -0.418919 
C  1.42035   -1.37534   0.988621  -0.0911608 -0.0565983 -0.242852 
C  1.81986   -2.66886   0.941598  -0.219388  -1.07308   -0.637355 
H  0.157169  -5.8793   -0.677441  -0.689665  -0.153221   0.0829235
H  1.62803   -6.74647  -1.1062     0.0067412  0.707668   0.363149 
H  1.10679   -5.37093  -2.05939    0.0129529 -0.0451583 -0.29455  
H  3.24066   -4.99495   1.3942    -0.0353362 -0.218321  -0.398495 
H  3.25048   -6.35404   0.229759  -0.305693   0.395327   0.0434907
H  3.88806   -4.77168  -0.240675   0.560942   0.0813084 -0.0938065
H  0.401295  -3.50076  -2.00715   -0.230942   0.0857556  0.0552261
H -0.362187  -1.1894   -1.89361    0.234562  -0.111187   0.284092 
H -0.351487   0.88487   0.297243  -0.989352   1.1357     0.25514  
H  2.54169    1.63389  -0.270633   0.395049  -0.849946  -0.215225 
H  1.44539    3.72478  -2.03242   -0.0237611 -0.346183  -0.523254 
H  0.58508    6.06371  -1.64473    0.221724  -0.323604  -0.130058 
H  0.519395   5.37642   2.5424    -0.0356643  0.108252   0.148961 
H  1.14921    3.02977   2.20341    0.123892   0.0561192 -0.173376 
H  1.7027    -0.785396  1.82791    0.215969   0.414684   0.416128 
H  2.37793   -3.08175   1.74912    0.312238  -0.177803   0.323952 
36
Energy=-232.4480596 Properties=species:S:1:pos:R:3:forces:R:3
C  6.96413   -0.339465  -0.345903    0.379446   -0.0346921  0.169014 
N  5.87871   -0.480938  -1.27586     0.867618   -0.101667  -0.628041 
C  6.26638   -1.00214   -2.58384    -0.141702    0.635517   0.188028 
C  4.5792    -0.524543  -0.839834   -0.477971    0.438585  -0.395199 
C  4.23852   -0.696508   0.500445    0.00882472 -0.334142   0.0587249
C  2.93427   -0.655147   0.947217   -1.1903     -0.153247   0.016816 
C  1.89581   -0.458294   0.0327653   0.140605    1.23208   -1.01322  
C  0.435973  -0.286647   0.081193   -1.36643     0.418626   2.59884  
C -0.320637   0.781133   0.430258    1.31431     1.38858    0.0346685
C -1.69275    1.0009     0.861756   -0.754089   -2.2269    -0.600712 
C -2.5322     2.10063    0.600287    0.141267   -0.931452   0.38863  
C -3.88619    1.98842    0.853289   -0.515051   -0.466722   0.471549 
C -4.40651    0.818961   1.42594     0.59587     0.0548067 -0.256479 
N -5.82435    0.706905   1.64853    -0.714047    0.0898694 -0.478031 
O -6.49516    0.106128   0.822704    0.594051    0.21549    0.551709 
O -6.26782    1.2737     2.62252    -0.00714144 -0.0832597  0.0313253
C -3.57427   -0.243387   1.76294    -0.323855    0.251162  -0.0599611
C -2.23587   -0.151895   1.46769    -0.221442    0.146021  -0.224424 
C  2.23822   -0.225916  -1.30229     0.393266   -0.232865   0.147774 
C  3.52025   -0.248709  -1.7392      1.17912    -0.297186   0.429375 
H  6.54588   -0.33102    0.644239    0.277677    0.17398    0.391469 
H  7.57607    0.576958  -0.457379   -0.500722   -0.148168  -0.358552 
H  7.66055   -1.17327   -0.413187    0.080134   -0.26486   -0.0417428
H  7.11941   -0.432888  -2.99678    -0.337685   -0.190123   0.317722 
H  6.53064   -2.06595   -2.56132     0.0320942   0.0583367  0.182944 
H  5.41942   -0.869694  -3.24385     0.0542371  -0.133249  -0.289962 
H  5.01715   -0.943642   1.20628    -0.257113    0.0266569  0.191673 
H  2.7152    -0.847775   1.99999     0.0504052   0.165285  -0.353429 
H -0.0639737 -1.224     -0.00476459 -0.541428   -0.682848  -0.184775 
H  0.106838   1.77253    0.490867    1.10051     0.0822856 -0.164387 
H -2.14433    3.00811    0.208649    0.275911    0.421924  -0.387425 
H -4.62025    2.75023    0.614058    0.414998    0.163208  -0.0336314
H -3.98441   -1.13168    2.2063     -0.0975352  -0.140785   0.0902785
H -1.60126   -1.01442    1.63602    -0.0560659   0.256598   0.0853423
H  1.46477   -0.0212918 -2.00376    -0.446668    0.117618  -0.396935 
H  3.73726   -0.0340605 -2.75942     0.0489141   0.0855373 -0.478977 
36
Energy=-232.36856281 Properties=species:S:1:pos:R:3:forces:R:3
C  5.84918  -2.50655  -2.38802    0.329881    0.0635801  -0.454534 
N  5.49968  -1.97288  -1.10122    1.08689    -0.0537203   0.497742 
C  6.60458  -1.88135  -0.150915  -0.539364    0.390334    0.136544 
C  4.35023  -1.24477  -0.929885  -0.423084   -0.248555    0.526315 
C  3.59378  -0.766637 -1.99813    0.240844    0.127903   -0.218251 
C  2.39439  -0.108214 -1.82394   -0.876758    0.891855    0.519249 
C  1.91212   0.120487 -0.532242  -0.186144   -1.24502     1.55584  
C  0.73671   0.723405  0.138923  -2.28252     0.636673   -1.84027  
C -0.426363  0.215836  0.612309   0.667951   -1.86763     0.0495435
C -1.74722   0.734572  0.93079    0.587079    2.32257    -0.149886 
C -2.57688   0.396513  2.01698    0.150976    0.583182   -0.817285 
C -3.66053   1.20191   2.31182   -0.50291     0.535962   -0.396393 
C -3.96863   2.30241   1.49925    0.542959   -0.310157   -0.0296411
N -5.08031   3.15013   1.84264   -0.212844    0.447013    0.683156 
O -4.84842   4.2166    2.39201    0.0107881  -0.634896   -0.538872 
O -6.18665   2.71449   1.61286   -0.0112182   0.0510157  -0.0525432
C -3.20276   2.59862   0.376534  -0.282629   -0.00569907  0.315315 
C -2.09755   1.82765   0.11011    0.00438338  0.0253916   0.333071 
C  2.63797  -0.409994  0.537966   0.464652   -0.192378   -0.353094 
C  3.80718  -1.07234   0.366915   1.02946    -0.339436   -0.858594 
H  5.11963  -3.2519   -2.64801   -0.400862   -0.461247   -0.306044 
H  6.84796  -2.98112  -2.45095   -0.550748    0.289751    0.494096 
H  5.83605  -1.73597  -3.15664    0.0867311   0.175532   -0.258486 
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H  6.54474  -2.64911   0.629471  -0.0551122   0.0568395  -0.0653863
H  7.52566  -2.01853  -0.701638   0.22736     0.00959681  0.0513974
H  3.9954   -0.849776 -2.99679   -0.215618   -0.078967   -0.0421291
H  1.86506   0.293206 -2.69118    0.108653   -0.213111    0.298335 
H  0.789108  1.78168   0.0237189 -0.241189    1.01372     0.0899192
H -0.537937 -0.843147  0.800404   0.832713   -0.67442    -0.289788 
H -2.38098  -0.459769  2.61342    0.285474   -0.40423     0.398506 
H -4.30958   1.06712   3.17031    0.258411   -0.356166   -0.0605897
H -3.45252   3.44122  -0.241121  -0.0727486   0.145644   -0.0991398
H -1.44174   2.11425  -0.703997  -0.152871   -0.194118    0.0859055
H  2.25921  -0.292183  1.52529   -0.180421    0.0509312   0.555719 
H  4.30998  -1.4878    1.20871    0.354861   -0.156929    0.374768 
36
Energy=-232.964254652 Properties=species:S:1:pos:R:3:forces:R:3
C  5.1117     0.346354  -4.20111    0.0718669 -0.287824   -0.550852 
N  4.13658    1.27023   -3.69276    0.0381623  1.01725    -0.618417 
C  3.93544    2.46777   -4.50385   -0.214743  -0.30451     0.200804 
C  3.19653    0.869221  -2.77832   -0.020741   0.440128    0.521556 
C  2.96042   -0.470781  -2.47726   -0.0217265 -0.24622    -0.322454 
C  2.07511   -0.867688  -1.49691   -0.755917  -0.0197643   0.612431 
C  1.35788    0.095276  -0.781613   0.798029   0.772155    0.507272 
C  0.435377   0.0485578  0.347888  -0.492454  -2.36152     1.44255  
C  0.646966  -0.427033   1.59829    1.72247   -0.351578    0.21677  
C -0.181937  -0.834791   2.72209   -1.90763    0.865953   -1.00514  
C  0.0594878 -0.658072   4.09792   -0.64785   -0.337567   -0.557257 
C -0.97572   -0.851641   4.99278   -0.445839  -0.186155   -0.0871273
C -2.23139   -1.2839     4.54251    0.285571   0.312283    0.234955 
N -3.30247   -1.42875    5.49314    0.465051   0.000224    0.238082 
O -3.24561   -0.798312   6.53824    0.0347848 -0.201066   -0.490198 
O -4.17801   -2.21367    5.20345   -0.371483  -0.0307701  -0.0235007
C -2.4582    -1.53927    3.19413    0.0461078 -0.0913043   0.183444 
C -1.4445    -1.30106    2.29829   -0.207868   0.166407    0.296716 
C  1.63642    1.44044   -1.03963   -0.0300725 -0.182548   -0.402175 
C  2.51889    1.83142   -1.9901     0.657811  -0.485551   -0.899161 
H  5.72855    0.02918   -3.37997    0.4051    -0.286159    0.432016 
H  5.78203    0.746231  -4.98691   -0.580117   0.220134    0.51604  
H  4.63991   -0.535049  -4.63158   -0.0611676 -0.245103   -0.214744 
H  3.31744    2.25238   -5.39487    0.0855119  0.0504492   0.234665 
H  3.4653     3.27999   -3.93702    0.130133  -0.328605   -0.175778 
H  4.90959    2.79822   -4.83902    0.164025   0.202383   -0.07758  
H  3.43315   -1.22974   -3.08228    0.0467348 -0.0758309   0.168188 
H  1.8865    -1.93145   -1.33481    0.102348   0.387751    0.0333098
H -0.570144   0.28652    0.0866156 -0.682862   0.380311   -0.132146 
H  1.64551   -0.645404   1.95112    0.813548   0.170953   -0.713505 
H  1.0178    -0.374521   4.45648    0.546303   0.311635    0.0984856
H -0.907561  -0.666213   6.05927    0.327354   0.00380029 -0.180729 
H -3.42303   -1.87544    2.86257   -0.194965  -0.0638888   0.0284934
H -1.64659   -1.40231    1.23814    0.141871  -0.0888452   0.194751 
H  1.1393     2.18767   -0.468082  -0.295933   0.408811    0.346452 
H  2.72395    2.86696   -2.13026    0.0485898  0.464181   -0.056218 
36
Energy=-233.464061229 Properties=species:S:1:pos:R:3:forces:R:3
C  6.02627  -3.00932   0.288157  0.392065    0.0433129    0.261869   
N  5.01937  -2.93713  -0.733567  0.59188    -0.855585    -0.135858   
C  5.08401  -4.00984  -1.72237  -0.112221    0.792757    -0.329789   
C  3.88609  -2.18663  -0.55147   0.0438528   0.364012    -0.613029   
C  3.51187  -1.6742    0.689238 -0.237419   -0.0014137    0.39284    
C  2.41844  -0.849766  0.85396  -0.313735   -0.0231638    0.072862   
C  1.62651  -0.522319 -0.250121  0.176579    0.463976    -0.234728   
C  0.483439  0.348255 -0.281395 -0.22633     0.585944     1.32442    
C  0.169555  1.30628   0.623104  0.493017   -0.407209    -0.0696023  
C -1.00878   2.1196    0.635244 -0.299136    0.449516    -0.192403   
C -1.9998    2.03807  -0.361585 -0.294876    0.710049     0.853336   
C -3.14421   2.80265  -0.236438 -0.296531    0.408357     0.421034   
C -3.28609   3.6977    0.833636  0.520795   -0.249909    -0.54043    
N -4.50788   4.45189   0.937965 -0.171179    0.819277     0.214132   
O -4.55948   5.58157   0.475274  0.192774   -0.847858     0.180439   
O -5.40494   3.90897   1.54385  -0.172424   -0.0162714   -0.103708   
C -2.27794   3.8453    1.78053  -0.380736   -0.0660708   -0.216584   
C -1.16125   3.05123   1.684     0.0308282  -0.514432    -0.137443   
C  2.03344  -0.985521 -1.5045   -0.190514   -0.178783     0.247631   
C  3.11746  -1.78085  -1.66989   0.738818   -0.594325     0.617061   
H  5.56817  -2.7183    1.21597   0.294052    0.000636412  0.524744   
H  6.91237  -2.3624    0.136276 -0.466007   -0.0264861   -0.331489   
H  6.41146  -4.02093   0.40231  -0.07491    -0.141504    -0.0302939  
H  5.60007  -3.66442  -2.63702  -0.0575679  -0.180789     0.266828   
H  5.59192  -4.90676  -1.34873  -0.0852871   0.359934     0.0828921  
H  4.06769  -4.27165  -1.98517  -0.22352    -0.206527    -0.200388   
H  4.05434  -1.99178   1.56696  -0.164474    0.248183     0.117396   
H  2.13634  -0.516581  1.85538   0.115282   -0.0887217   -0.402624   
H -0.201004  0.201622 -1.08513  -0.182823   -0.175069    -0.503196   
H  0.8382    1.54469   1.43879   0.205834   -0.277917     0.000137273
H -1.88493   1.3977   -1.20067   0.0199228  -0.36701     -0.348443   
H -3.99297   2.75144  -0.909793  0.32993    -0.194565    -0.178674   
H -2.39638   4.5385    2.5925   -0.0152933   0.140436     0.112108   
H -0.419483  3.09073   2.47345   0.00413827  0.0577118   -0.209688   
H  1.47346  -0.702758 -2.36394  -0.338048    0.187919    -0.470091   
H  3.40933  -2.0837   -2.64822   0.153267   -0.218411    -0.441266   
36
Energy=-233.171920362 Properties=species:S:1:pos:R:3:forces:R:3
C  6.21015   2.75081   -0.700062  0.25531     0.23292    -0.290833 
N  5.58153   2.20872    0.4721    0.449059    0.0776066   0.743789 
C  6.05338   2.75081    1.74329  -0.230794   -0.169404   -0.258608 
C  4.37825   1.55666    0.384448  0.0409261  -0.628669    0.338623 
C  3.57632   1.60291   -0.754302 -0.1577      0.196997   -0.308603 
C  2.40849   0.878383  -0.871101 -0.289614    0.263362    0.239645 
C  1.98146   0.0784902  0.192474  0.0787635   0.415641   -0.557805 
C  0.722274 -0.610788   0.220462 -1.23761    -0.387836   -1.05909  
C -0.401887 -0.401271  -0.505365  1.23173     1.5827      1.03756  
C -1.68355  -1.05767   -0.371014 -0.453797   -1.76713    -0.0896427
C -2.80076  -0.738504   0.424227  0.579531   -0.548621   -0.827587 
C -3.94041  -1.51393    0.325268 -0.232357   -0.693875   -0.346986 
C -3.96028  -2.64331   -0.505641  0.217065    0.499297    0.569304 
N -5.18208  -3.39798   -0.604947 -0.0679153  -0.632158    0.265681 
O -5.66123  -3.89812    0.401626  0.334177    0.598959   -0.488683 
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C -1.71803  -2.21736   -1.17413  -0.329347    0.335492    0.0476201
C  2.81347  -0.0166201  1.31155  -0.42037    -0.181889   -0.306886 
C  3.96965   0.68087    1.42      0.487876    0.776724   -0.685094 
H  5.43044   3.09578   -1.35461  -0.00899231  0.417829   -0.552148 
H  6.84162   2.0462    -1.27581  -0.343933   -0.134927    0.478247 
H  6.85074   3.59728   -0.459466 -0.073378    0.0477058   0.174326 
H  5.6774    3.7772     1.90872   0.0090645  -0.263162   -0.0499433
H  5.76116   2.12687    2.59613   0.0476553   0.227657   -0.345187 
H  7.13358   2.78914    1.69638   0.272376   -0.00202858  0.139226 
H  3.83968   2.28671   -1.54713  -0.112846   -0.215514   -0.166275 
H  1.78832   0.989329  -1.76358   0.276265   -0.109816    0.328567 
H  0.737034 -1.47205    0.848137 -0.260349   -0.388308    0.69391  
H -0.472377  0.424597  -1.1998    0.299937    0.274769   -0.0565822
H -2.78357   0.0874831  1.09115   0.0844351   0.545612    0.258346 
H -4.87269  -1.30261    0.837733  0.324858    0.215768    0.174791 
H -2.86138  -3.88496   -1.86317  -0.0442162  -0.174897   -0.0800668
H -0.87508  -2.44596   -1.81615  -0.0210978  -0.00213119  0.264582 
H  2.53138  -0.66196    2.10912  -0.241396   -0.38903     0.460952 
H  4.5885    0.552721   2.2771    0.208328   -0.0572056   0.406852 
36
Energy=-233.231934644 Properties=species:S:1:pos:R:3:forces:R:3
C -3.73086  -2.59036    1.30998   -0.206387   -0.372417    0.351952 
N -3.31245  -1.22104    1.42281   -0.657153    0.609308    0.62299  
C -4.19505  -0.368552   2.21452    0.283459   -0.1915     -0.0601955
C -2.01258  -0.859239   1.17751    0.0522253   0.487888   -0.415387 
C -0.980814 -1.78818    1.05708    0.00643284 -0.341552    0.269784 
C  0.308961 -1.42807    0.726616   0.666352    0.433353   -0.0465678
C  0.62054  -0.0807698  0.523969  -0.647726    0.11166    -0.657938 
C  1.84129   0.568546   0.0908367  2.24021    -1.23383    -1.07183  
C  2.66529   0.187146  -0.914156  -1.73043    -0.535976    0.194631 
C  3.95908   0.636459  -1.36889    1.25924     1.20545     0.674964 
C  4.14245   1.78021   -2.16929    0.799785   -0.593336    0.468132 
C  5.41872   2.28012   -2.34576    0.576931   -0.135924    0.0970661
C  6.52318   1.61795   -1.79078   -0.384013    0.374019   -0.0687768
N  7.8337    2.19126   -1.95124   -0.237964    0.216389   -0.369493 
O  7.92341   3.3815    -2.21236   -0.124918   -0.554126    0.175766 
O  8.77027   1.42924   -1.85778    0.290171   -0.00345119  0.150944 
C  6.36131   0.44207   -1.0656     0.0233095   0.18752    -0.2433   
C  5.08938  -0.0292015 -0.848901  -0.497047    0.185759    0.0226188
C -0.423853  0.846122   0.585095   0.108957   -0.236536    0.320671 
C -1.69459   0.491242   0.892187  -0.610542   -0.974067    0.366075 
H -3.50081  -2.92659    0.315287   0.109989   -0.284467   -0.542361 
H -4.80901  -2.7752     1.4836     0.511085    0.646774   -0.0793792
H -3.20141  -3.22857    2.01505    0.0977286  -0.253717    0.254568 
H -4.45301  -0.840966   3.18018    0.198564    0.108755   -0.272162 
H -3.75961   0.618401   2.41036   -0.0226014  -0.422375   -0.0434861
H -5.10679  -0.238239   1.64685   -0.411705    0.16385    -0.0525789
H -1.18059  -2.82043    1.30221    0.0518958  -0.0479742  -0.15195  
H  1.09326  -2.18792    0.695849  -0.266198    0.294042   -0.0777702
H  2.17402   1.37084    0.708556   0.113882    0.584838    0.323574 
H  2.37502  -0.587237  -1.61083   -0.611985   -0.538866    0.228784 
H  3.31944   2.26544   -2.63247   -0.537621    0.262015   -0.0787925
H  5.65074   3.19563   -2.87908   -0.328203   -0.110007   -0.0457966
H  7.21602  -0.058767  -0.650287   0.17385    -0.0356231   0.0402922
H  4.95105  -0.887532  -0.201492  -0.0897457   0.070014   -0.17121  
H -0.216102  1.86959    0.381345   0.158401    0.578275   -0.128488 
H -2.46495   1.22646    0.895599  -0.358233    0.345837    0.0146539
36
Energy=-233.247272842 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62983   1.6478    -1.0732     -0.145286   0.67152     0.278685  
N  6.06703   0.475723  -0.463114    0.503205   0.271975    0.275422  
C  6.96455  -0.235935   0.442836   -0.0889789  0.0467511  -0.474021  
C  4.70726   0.307917  -0.403122   -0.111558  -0.762571   -0.0873027 
C  3.80732   1.33348   -0.686535    0.0114958  0.448946   -0.0194497 
C  2.44191   1.13958   -0.708058   -0.161775   0.0293706   0.498461  
C  1.91772  -0.121999  -0.413057    0.0669342  0.929739    0.56149   
C  0.51513  -0.385349  -0.19631    -1.41278    0.386734   -0.360578  
C -0.475001  0.319576   0.401334    0.530095   1.59188     1.43587   
C -1.88846   0.0876465  0.668634    0.298599  -1.8311     -1.64131   
C -2.84599   0.872876   1.33869     0.218216  -0.68826    -0.571854  
C -4.18207   0.533522   1.24046    -0.202882  -0.409104   -0.270515  
C -4.57244  -0.616146   0.538906    0.0494769 -0.0448516   0.311253  
N -5.97447  -0.928468   0.441057    0.334607  -0.286346   -0.436904  
O -6.31683  -2.08705    0.258326    0.322401   0.500995    0.151826  
O -6.72794   0.0185754  0.48545    -0.460495   0.156582    0.201011  
C -3.62789  -1.44377   -0.059124   -0.0216045 -0.012799    0.10211   
C -2.30405  -1.08157   -0.00314497 -0.804115   0.00316362 -0.0654901 
C  2.8193   -1.16597   -0.187423   -0.537554   0.095391   -0.23095   
C  4.16115  -0.980444  -0.183539    0.642412   0.922245   -0.155987  
H  7.54008   1.36072   -1.5676      0.507364  -0.113466   -0.273402  
H  6.87566   2.46956   -0.372476   -0.0883362 -0.306692    0.0679521 
H  5.96142   2.07913   -1.81612    -0.0278421 -0.235673   -0.0742351 
H  8.01857  -0.115109   0.131931   -0.600514   0.0553743   0.0424492 
H  6.8656    0.0875183  1.48573    -0.02586    0.108535   -0.109391  
H  6.71117  -1.28589    0.38048     0.169616  -0.275892    0.164644  
H  4.18759   2.33457   -0.823419   -0.0862774  0.0267197  -0.125693  
H  1.77634   1.98773   -0.884353    0.221821  -0.369865    0.0304398 
H  0.226941 -1.25721   -0.737392   -0.186107  -0.906024   -0.00582591
H -0.265421  1.24062    0.927674    0.994039   0.375065   -0.0756693 
H -2.55987   1.7204     1.91068     0.250698   0.549544    0.218751  
H -4.99573   1.1182     1.65581     0.354227   0.0950438   0.136876  
H -3.93937  -2.32474   -0.588955   -0.156479  -0.150274   -0.0537312 
H -1.57595  -1.66807   -0.551678   -0.285962   0.0640174   0.25175   
H  2.44008  -2.14483   -0.0136951  -0.300779  -0.563554    0.155649  
H  4.81147  -1.81125   -0.0391097   0.229985  -0.373124    0.147669  
36
Energy=-232.540773215 Properties=species:S:1:pos:R:3:forces:R:3
C  7.01367   0.328996   -0.867495    0.361793   0.37916    -0.567849 
N  6.05174   0.678777    0.14003     0.668496   0.627755    0.548914 
C  6.4833    1.73657     1.04952    -0.579475  -0.396505    0.285003 
C  4.72909   0.347339   -0.00652916 -0.211499  -0.252993    0.639424 
C  4.19443  -0.108426   -1.21002     0.1492    -0.104831   -0.207152 
C  2.88408  -0.521237   -1.33241    -0.94741    0.0904085   0.0939691
C  2.03494  -0.465593   -0.223698   -0.368251   2.33907     0.555561 
C  0.55468  -0.469421   -0.120847   -1.09952   -0.925912   -1.31124  
C -0.514892  0.335711    0.0846633   2.43623    0.536915    1.43727  
C -1.91337  -0.00255063  0.272456   -0.56711   -1.39098    -1.23892  
C -2.77      0.115284    1.38364     0.223191  -0.10561    -1.01736  
C -4.10721  -0.202143    1.2387     -0.272352  -0.177254   -0.462213 
C -4.59043  -0.69928     0.0198261   0.088887   0.269765    0.576422 
N -5.99807  -0.972875   -0.105033    0.160647  -0.320641    0.348973 
O -6.69106  -0.976334    0.901279    0.367793   0.146481   -0.465569 
O -6.39419  -1.22746    -1.22076    -0.335152   0.00141721 -0.170853 
C -3.73686  -0.895885   -1.06071    -0.23731    0.14821     0.0675897
C -2.41752  -0.535511   -0.932889   -0.398859   0.119165    0.174468 
C  2.5836   -0.0659334   0.998132    0.109428   0.0324112  -0.222586 
C  3.87517   0.322882    1.12332     1.02281   -0.0681037  -0.670416 
H  7.31981  -0.687254   -0.697497    0.283733  -0.664832   -0.03301  
H  7.92789   0.953925   -0.887332   -0.641546  -0.10183     0.362488 
H  6.58717   0.392438   -1.86691     0.112156   0.0613134  -0.128203 
H  5.86446   1.73957     1.96563     0.40842   -0.00230182 -0.455103 
H  7.53709   1.64071     1.33656    -0.315086  -0.244404   -0.140279 
H  6.34665   2.68397     0.545265    0.0514042  0.569583   -0.0306714
H  4.8072   -0.0693415  -2.09801    -0.165178  -0.242256   -0.0423502
H  2.49876  -0.820604   -2.30982     0.105202   0.134486    0.341277 
H  0.351984 -1.48595    -0.368945   -1.16742   -1.05865     0.0479916
H -0.388894  1.38923     0.29321     0.569213   0.296645    0.100007 
H -2.40794   0.447719    2.32477     0.287244   0.297373    0.464829 
H -4.85621  -0.0712292   2.01219     0.355475   0.00650544  0.122603 
H -4.11831  -1.28267    -1.98739    -0.139363  -0.0899476  -0.115167 
H -1.77146  -0.592704   -1.80142    -0.0169847 -0.115672    0.234921 
H  1.96617  -0.0679786   1.86469    -0.428191   0.0689457   0.446112 
H  4.25916   0.588588    2.08038     0.129385   0.137112    0.431113 
36
Energy=-232.79926886 Properties=species:S:1:pos:R:3:forces:R:3
C -6.32536   2.1759     0.709403   1.04187    0.524938  -1.20787  
N -5.99421   0.952384  -0.0233932 -2.49791    1.7084     0.769103 
C -7.06733   0.40561   -0.795899   0.104713  -0.435868  -0.25412  
C -4.68816   0.556397  -0.0966918  1.36853   -1.62296    0.926263 
C -3.76524   1.08882   -0.967622   0.941383  -0.140557  -0.548249 
C -2.42374   0.697412  -0.939498  -0.58691   -0.209385   0.210554 
C -1.95288  -0.282893  -0.052803  -2.21164    0.163299  -0.851936 
C -0.62799  -0.734474  -0.079058   1.71945   -1.83196    1.37433  
C  0.473514 -0.0817862 -0.4835    -0.0806749  0.419508   0.279388 
C  1.86404  -0.394962  -0.280984   0.207105   0.160472  -0.574955 
C  2.31044  -1.68951   -0.0407519  0.371633  -0.692619   0.449148 
C  3.6269   -1.93195    0.292278   0.753607  -0.73954    0.451267 
C  4.53431  -0.887314   0.299856   0.665301   1.23705   -0.364711 
N  5.90618  -1.02044    0.700145   0.02916   -1.82428    0.0859657
O  6.35159  -2.14466    0.883803  -0.477641  -0.106086  -0.0757217
O  6.58085  -0.0425094  0.845309   0.307862   1.2929     0.0257397
C  4.1883    0.396669  -0.14546   -1.72526   -0.706186   0.557132 
C  2.83226   0.623989  -0.388783   1.01317   -0.239331   0.0448763
C -2.92763  -0.931886   0.752483   0.290569   1.33839    0.0537061
C -4.2197   -0.464555   0.80479    0.205683   1.33395   -1.04     
H -6.28437   1.95395    1.76123   -0.0107262  0.329944   0.566236 
H -7.28914   2.63955    0.43507    0.316492  -0.698906   0.104608 
H -5.56513   2.93573    0.402916  -0.265352  -0.198302   0.684773 
H -7.33307  -0.567305  -0.432869  -0.434353  -0.840796   0.477514 
H -7.98525   1.00262   -0.849045   0.551162   0.135809   0.274027 
H -6.71692   0.240252  -1.7892     0.163972  -0.0434559 -1.22225  
H -4.06617   1.76599   -1.75059   -0.130602   0.26187    0.103162 
H -1.74871   1.10552   -1.66655    0.150214   0.209465  -0.0907269
H -0.488925 -1.69573    0.477309  -0.0046007  0.629517  -0.593532 
H  0.317236  0.908564  -0.836411  -0.0639587  0.717943  -0.481357 
H  1.63436  -2.52992   -0.0667911 -0.145389   0.0947706  0.0432847
H  4.04926  -2.90682    0.620783  -0.683361   0.616753  -0.422458 
H  4.88959   1.20408   -0.139685   0.243156   0.0541268 -0.161066 
H  2.61586   1.62836   -0.677377  -0.656058   0.320011  -0.100869 
H -2.58978  -1.608      1.50345    0.12844   -0.578865   0.210388 
H -4.86285  -0.725857   1.60328   -0.599045  -0.640013   0.298356 
36
Energy=-232.417189418 Properties=species:S:1:pos:R:3:forces:R:3
C -2.11491     5.80483  -0.521658   0.70742   -0.721392   1.43836  
N -1.16298     4.81681  -1.03285   -0.0406537  2.51735   -0.314936 
C  0.00792913  5.35487  -1.6557     0.0109072 -0.224689  -0.0460376
C -1.31329     3.50403  -0.683617  -0.767122  -2.16366   -0.819582 
C -0.911824    2.97215   0.520423   0.25505   -0.834615   0.456689 
C -1.16577     1.63794   0.850579  -0.169661   0.24764   -0.603989 
C -1.80633     0.760406 -0.0374284  1.5321     2.20966   -1.63892  
C -1.8203     -0.609349  0.299391  -1.13494   -2.09102    1.81887  
C -1.18429    -1.67373  -0.215838   0.0382447  1.54466    1.30841  
C -1.13039    -2.98652   0.395189  -0.63249   -1.03452   -1.17816  
C -1.18334    -3.32593   1.74235    0.0655688  0.255525   0.373694 
C -0.99392    -4.63009   2.1498     0.43684   -0.885498   0.69723  
C -0.838857   -5.62711   1.20289   -0.20095   -0.393983  -0.991309 
N -0.557943   -6.99364   1.54074   -1.07653   -1.00125   -0.28016  
O -1.28632    -7.85593   1.06967   -0.0187564  0.619212  -0.233402 
O  0.365055   -7.26642   2.25226    0.970683   0.436021   0.829789 
C -0.99522    -5.37644  -0.168003   0.418732   1.3595     0.829403 
C -1.09731    -4.03599  -0.545469   0.15711   -1.23218    0.541109 
C -2.09909     1.26849  -1.33202   -0.487661   0.239303   1.33581  
C -1.95458     2.60722  -1.61041    0.467949   0.683104   1.65221  
H -2.96993     5.80692  -1.17451   -0.582099   0.236997  -0.0281359
H -1.71074     6.82355  -0.387601   0.0938172 -0.552623  -0.468028 
H -2.37049     5.47875   0.516403  -0.386375   0.229413  -0.639643 
H -0.272283    6.18591  -2.27201   -0.257465   0.678311  -0.266771 
H  0.821882    5.68658  -1.00052   -0.058008  -0.0797778  0.379048 
H  0.397665    4.63068  -2.33426    0.511062  -0.774335  -0.430847 
H -0.319109    3.54831   1.21243   -0.142724   0.243346   0.103487 
H -0.795089    1.25399   1.78117   -0.0537811 -0.0672275  0.30947  
H -2.45556    -0.771181  1.20667    0.397077  -0.210174  -0.603571 
H -0.448302   -1.45746  -0.951578   0.166285  -0.238625  -0.92394  
H -1.33118    -2.57648   2.50427    0.0998632  0.175212  -0.0778473
H -0.895241   -4.97874   3.20117   -0.225318   0.736152  -0.735637 
H -0.875447   -6.14699  -0.899897  -0.180437  -0.263157  -0.0805672
H -1.16483    -3.89685  -1.60139    0.0364078  0.624727  -0.351635 
H -2.67227     0.660194 -1.99284   -0.0163725 -0.440484  -0.460879 
H -2.44325     3.04844  -2.43867    0.0662248  0.173079  -0.89959  
36
Energy=-232.216108973 Properties=species:S:1:pos:R:3:forces:R:3
C -3.60819   1.12108    4.9314    0.487083  -1.22621   -1.2486    
N -2.21466   1.39265    4.57302  -1.86606   -0.127437   2.12875   
C -1.39926   1.81912    5.66874   0.368419   0.0745985 -0.128704  
C -1.74701   1.01098    3.34681   0.682989   0.840662  -2.07403   
C -1.37527  -0.274469   3.02555   0.586024  -0.540555  -0.587458  
C -0.980294 -0.61837    1.72966  -0.0899417  0.596567   0.00665786
C -0.903891  0.330166   0.698456  0.13006    0.49655    2.86588   
C -0.413257  0.0483716 -0.582982  1.13613    0.612411  -3.30331   
C -0.861002 -0.893009  -1.42927  -1.68628   -0.0401379 -0.268863  
C -0.888641 -1.10619   -2.8845    1.76252    1.54678   -0.0316499 
C -0.852273 -2.36523   -3.473     0.0445083 -0.533142  -0.0383049 
C -0.449606 -2.52079   -4.78312   0.353111  -0.556152  -0.908987  
C -0.164609 -1.40384   -5.54857  -0.148068   1.09901   -0.324554  
N  0.335876 -1.4803    -6.89175  -0.822557   0.552487  -0.970928  
O -0.217805 -0.798265  -7.74278  -0.131218   0.111844   0.625471  
O  1.26787  -2.18383   -7.15451   0.875532  -0.99362    0.379659  
C -0.394284 -0.10398   -5.07502  -0.0184257 -1.11232    1.20257   
C -0.715653  0.0149711 -3.7214    0.213878  -0.191199  -1.07356   
C -1.15456   1.68185    1.05891  -0.833604  -1.05068    0.115579  
C -1.65395   1.99663    2.30072  -0.187439  -1.63113    0.639004  
H -4.11375   2.06755    5.00819  -0.579817   0.221439   0.106168  
H -3.76363   0.50923    5.83726   0.4198     0.402773  -0.0368397 
H -4.0132    0.485866   4.10575  -0.0922676  0.729183   0.443033  
H -1.29671   2.88606    5.65906  -0.0869644  1.06038    0.184506  
H -1.73231   1.52638    6.67134  -0.277704  -0.231176  -0.424811  
H -0.410406  1.44828    5.52233   0.949908  -0.520353   0.0238742 
H -1.30181  -1.03754    3.78349  -0.267828  -0.0526462  0.13921   
H -0.65585  -1.62223    1.5352   -0.070145  -0.285054  -0.119089  
H  0.311304  0.803511  -0.98007  -0.455038  -0.627852   0.269845  
H -1.68129  -1.47193   -1.08036  -0.434565  -0.907067   1.05551   
H -1.09607  -3.25395   -2.91195   0.125462   0.027597   0.223059  
H -0.269849 -3.48818   -5.30131  -0.357782   0.586047   0.812916  
H -0.174091  0.759332  -5.6666   -0.127518   0.12545   -0.255977  
H -0.83184   1.02611   -3.40051  -0.0179366  0.224943   0.699349  
H -1.20144   2.40888    0.281434  0.273561   0.445802  -0.351341  
H -2.12646   2.9263     2.47952   0.142178   0.872199   0.225957  
36
Energy=-232.150688546 Properties=species:S:1:pos:R:3:forces:R:3
C -6.86788   -1.14635   -0.473233 -0.920209   0.937576    1.0388    
N -6.04331   -0.220362   0.307505 -2.27235   -0.999266   -0.792192  
C -6.70458    0.519828   1.33814   0.269883   0.165078    0.0297385 
C -4.68861   -0.320538   0.156797  1.9924     1.28122    -0.941956  
C -3.91062   -1.27926    0.764547  0.92825   -0.199387    0.335351  
C -2.54037   -1.37879    0.507436 -0.311011   0.47365    -0.278957  
C -1.87734   -0.487738  -0.350095 -1.91168    1.26417     0.838033  
C -0.465082  -0.480865  -0.367929  2.13301   -1.53792    -0.154191  
C  0.399893   0.53798   -0.496988 -1.04779   -0.521789    2.12994   
C  1.82486    0.486949  -0.149316  0.837613  -0.649888   -1.93566   
C  2.51334    0.648844   1.04761  -0.550977   0.273095    0.225478  
C  3.88447    0.799316   1.0586    1.25283    0.234767    0.231165  
C  4.59341    0.698349  -0.125434 -0.2096    -0.382429   -1.04482   
N  6.00788    0.920972  -0.224849  1.31857   -1.06156     0.919614  
O  6.75829    0.0346474  0.158938 -0.717614  -0.00901912  0.0419153 
O  6.42343    1.94647   -0.681219 -0.329789   1.02894    -0.537401  
C  3.97719    0.319649  -1.32689  -0.909012   0.793417    1.08746   
C  2.58204    0.263182  -1.31719   1.44578   -0.070006    0.325583  
C -2.64961    0.585391  -0.871461 -0.210567  -1.37867    -0.3025    
C -4.01489    0.61135   -0.710469 -0.175216  -1.54334     0.781764  
H -6.33491   -2.0654    -0.64223   0.0171078 -0.35915    -0.140391  
H -7.24754   -0.723524  -1.4199    0.470547  -0.00505395  0.0447251 
H -7.78845   -1.29323    0.143364  0.588707  -0.456052   -0.479163  
H -6.90987    1.51709    1.00301  -0.460236   0.904755   -0.366063  
H -7.64149    0.0983699  1.72077   0.276707  -0.303456   -0.310641  
H -6.03191    0.639703   2.15662   0.572157  -0.0558272   0.908273  
H -4.32077   -1.93207    1.51805  -0.227006  -0.179109   -0.101072  
H -1.96479   -2.11249    1.03774   0.121092  -0.304898    0.00740524
H -0.0429396 -1.50613   -0.214538 -0.108672   0.819438   -0.0965681 
H -0.0258316  1.51081   -0.450943 -0.15912    0.844552   -0.395076  
H  1.99297    0.703081   1.99118  -0.204427   0.122538   -0.0419601 
H  4.50689    1.05593    1.9437   -0.949968  -0.325352   -0.44446   
H  4.52507    0.241537  -2.24203   0.206405  -0.180456   -0.143516  
H  2.16101    0.0188787 -2.26689  -0.684961   0.0249504  -0.172924  
H -2.20124    1.21901   -1.60134   0.296794   0.514025   -0.161218  
H -4.62658    1.21065   -1.3319   -0.367648   0.840452   -0.10451   
36
Energy=-232.245031013 Properties=species:S:1:pos:R:3:forces:R:3
C -1.49369   5.73406   0.570867  0.714832  -0.482431   -1.24037  
N -0.3947    4.78718   0.780727 -0.597112   0.555724   -0.102972 
C  0.844016  5.31382   1.26926  -0.0568495  0.105331    0.0411374
C -0.682906  3.45124   0.768293  0.251567  -2.14943    -1.36953  
C -1.27801   2.77768   1.81038  -0.201086  -0.960929    0.422934 
C -1.62024   1.42652   1.70623   0.553958   0.0474289  -0.40695  
C -1.34288   0.67515   0.554072  1.25914    2.22282     0.30872  
C -1.45457  -0.728217  0.49448   0.119914  -3.15416     0.746029 
C -1.87879  -1.44435  -0.559122  1.24183    0.00555855 -1.7509   
C -1.73481  -2.8356   -1.02542   0.394453  -0.257691    2.46375  
C -2.54694  -3.43827  -1.9794   -0.462675  -0.0159087  -0.305718 
C -2.6577   -4.81159  -2.04638  -0.468562  -0.96004    -0.336122 
C -1.88386  -5.60183  -1.21486   1.19703   -0.389304    0.623516 
N -1.97078  -7.03359  -1.16416  -1.67922   -0.329101   -0.512987 
O -3.06991  -7.55171  -1.30364  -0.0685338  0.572318   -0.139596 
O -0.983856 -7.68581  -0.981989  1.28969   -0.116174    0.301596 
C -0.890896 -5.05586  -0.388675 -0.994116   1.28962    -0.475171 
C -0.869229 -3.66376  -0.282295  0.0139803 -1.2993     -0.196545 
C -0.60664   1.33061  -0.469716 -1.54317    0.471707    0.311382 
C -0.376237  2.68492  -0.412038 -0.847653   0.402788    1.50784  
H -1.44154   6.50869   1.31552  -0.179335   0.44128     0.1534   
H -2.50758   5.30059   0.514045  0.691317  -0.220235    0.467203 
H -1.30874   6.12038  -0.461495 -0.275593   0.464242    0.60014  
H  0.672829  5.8291    2.19347  -0.0254353  0.318476    1.08655  
H  1.68457   4.62693   1.4225   -0.685099  -0.280474   -0.292363 
H  1.15134   6.07265   0.586252  0.603831   0.671902   -0.788105 
H -1.42573   3.25261   2.76682  -0.207999   0.246978   -0.0268902
H -2.04126   0.93055   2.55921  -0.287088  -0.106576    0.159504 
H -1.08916  -1.28859   1.3919   -0.621438   0.477489   -0.495963 
H -2.03822  -0.894171 -1.45447  -0.919489   1.03137    -0.533273 
H -3.14158  -2.85099  -2.66171  -0.110998   0.183461    0.138136 
H -3.36864  -5.37971  -2.6855    0.509438   0.863646    0.309863 
H -0.292734 -5.66657   0.25397   0.22055   -0.222101   -0.0473651
H -0.128436 -3.30183   0.395282  0.0392026  0.668307    0.25516  
H -0.467223  0.819643 -1.39422   0.396615  -0.361942   -0.353328 
H -0.113114  3.23134  -1.27904   0.734097   0.265358   -0.522719 
36
Energy=-232.317744788 Properties=species:S:1:pos:R:3:forces:R:3
C -2.48479     4.74451  -2.91146   -1.08111   -1.06248    0.848353 
N -2.00292     4.6055   -1.53585   -0.0131382  1.71422   -1.69198  
C -1.8394      5.8375   -0.826309   0.101036  -0.131835   0.298369 
C -1.93846     3.36301  -0.970165   1.68211   -1.70507    0.623134 
C -3.02099     2.69276  -0.447963  -0.244194  -0.626785   0.585545 
C -2.90518     1.38999   0.0449661  0.757219   0.0753001  0.106088 
C -1.6779      0.710244  0.0705514 -0.0855825  3.25873   -0.530195 
C -1.45837    -0.516421  0.721255   0.541218  -3.24273    1.98879  
C -1.17825    -1.68121   0.114878   0.524854   1.18965   -0.511703 
C -0.727884   -2.99117   0.535667   0.473687  -0.538305   1.03222  
C -1.62126    -3.85637   1.15707   -0.252303  -0.399935   0.56542  
C -1.17245    -4.98649   1.80834   -0.14861   -1.02473    0.705035 
C  0.171906   -5.31163   1.76691    1.29629   -0.0885197 -0.558858 
N  0.749642   -6.42282   2.46796   -1.5127    -0.79586    0.67142  
O  0.00113045 -7.19587   3.04943   -0.287997   0.378694  -0.191039 
O  1.93734    -6.57098   2.4718     1.21421    0.253604  -0.266995 
C  1.08195    -4.59715   0.974464  -1.46787    1.17997    0.272414 
C  0.610656   -3.41326   0.403486   0.0519671 -0.701121   0.181092 
C -0.53464     1.44773  -0.340413  -1.20773   -0.400814  -0.945382 
C -0.669977    2.6819   -0.931263  -1.79985    0.187321  -0.0416651
H -1.62433     4.79801  -3.55491    0.131066   0.0301186 -0.64503  
H -3.17352     5.58829  -3.09254    0.510618  -0.0276542  0.407534 
H -3.11079     3.83993  -3.10913    0.654469   0.439049  -0.252133 
H -1.3997      5.67248   0.137228   0.524681  -0.308232   0.491725 
H -1.26107     6.62391  -1.32523    0.0466858 -0.419452  -0.315265 
H -2.81406     6.21752  -0.620368  -1.06137    0.85509    0.170175 
H -3.97421     3.18251  -0.331019  -0.125545   0.0734071 -0.283167 
H -3.76536     0.92281   0.483883  -0.260577  -0.213433  -0.054584 
H -1.41204    -0.486974  1.83924   -0.325358  -0.0488121 -0.812153 
H -1.0458     -1.63065  -0.938528  -0.266346   0.305712  -1.14227  
H -2.6793     -3.64673   1.1829     0.0212376  0.250005   0.0372448
H -1.7886     -5.66815   2.43473    0.171438   0.730374  -0.674699 
H  2.12098    -4.84843   0.942355   0.145221  -0.211623  -0.113004 
H  1.35464    -2.88311  -0.148149  -0.0361128  0.706463  -0.270557 
H  0.392915    0.930513 -0.426156   0.552219  -0.188445   0.267579 
H  0.112235    3.09954  -1.50852    0.776167   0.508128   0.0485469
36
Energy=-232.75166594 Properties=species:S:1:pos:R:3:forces:R:3
C -4.0919    -3.57093   3.57824     0.394893    1.60389   -0.243444  
N -2.73029   -3.41032   3.06136    -1.22483    -1.27763    0.622145  
C -1.83367   -4.50194   3.29471     0.1509     -0.170681  -0.130594  
C -2.46985   -2.40513   2.17271     1.03499     2.21181   -0.202574  
C -2.80185   -2.44629   0.837841    0.180709    0.41735   -0.977686  
C -2.58065   -1.35264  -0.00394096  0.106574   -0.0671712  0.619568  
C -1.97571   -0.171944  0.453162    1.12603    -1.90841    1.24062   
C -1.56329    0.78405  -0.500773   -1.17043     1.56313   -2.09811   
C -0.415126   1.46933  -0.623266    0.128674   -0.606727   0.250829  
C  0.0315597  2.37557  -1.64896     0.294011    0.268817   0.0931768 
C -0.857527   3.13895  -2.39705    -0.460761    0.274869  -0.721303  
C -0.418348   3.8813   -3.47351    -0.290917    0.50263   -0.95607   
C  0.934493   3.93917  -3.75846     1.19334     0.133617   0.137925  
N  1.46304    4.62941  -4.90073     1.13639     0.0131962  0.315162  
O  2.6792     4.72806  -4.98568    -0.144827   -0.178661   0.253166  
O  0.733025   5.0844   -5.733      -1.30509     0.288655  -0.592762  
C  1.89446    3.36862  -2.91018    -1.55585    -0.999895   0.391272  
C  1.40991    2.55423  -1.88465     0.279489    0.720156  -0.655836  
C -1.50785   -0.176326  1.79514    -1.26278    -0.0692911 -0.411912  
C -1.83077   -1.20517   2.64824    -1.05342    -0.894303  -1.06309   
H -4.1142    -4.44763   4.20128    -0.236576   -0.0182861  0.219019  
H -4.90709   -3.58772   2.83373     0.440559   -0.316849  -0.140138  
H -4.27494   -2.63152   4.15549    -0.179145   -0.729088   0.113462  
H -2.40468   -5.37358   3.54603    -0.344644   -0.689924  -0.124706  
H -1.13205   -4.78198   2.50026    -0.30748     0.432643  -0.186823  
H -1.27317   -4.27963   4.17403     0.983477    0.179748   0.840927  
H -3.16981   -3.35248   0.384431   -0.263813   -0.0940665  0.122604  
H -2.81344   -1.44518  -1.04705    -0.20141     0.032965  -0.239711  
H -2.34606    0.934728 -1.28656     0.633519    0.0565397  0.454082  
H  0.372061   1.16636   0.0235058   0.563318   -0.0576771  0.750317  
H -1.91505    3.13838  -2.18329    -0.00850846 -0.172811   0.0851485 
H -1.06252    4.42061  -4.20211     0.207722   -0.474181   0.86862   
H  2.94006    3.41336  -3.13033     0.181032    0.218488  -0.00118172
H  2.18121    2.10571  -1.29916    -0.0606103  -0.517822   0.520051  
H -1.1349     0.735797  2.20031     0.471926    0.387229   0.12475   
H -1.76213   -1.08638   3.69738     0.563553   -0.0622636  0.723103  
36
Energy=-232.467738545 Properties=species:S:1:pos:R:3:forces:R:3
C  2.01845   -2.357     4.03401   -0.909259  -0.932839   1.05201  
N  0.823785  -2.87186   3.36044    2.37438   -0.3445     1.37963  
C  0.159031  -3.97368   3.98609   -0.184771  -0.0773494 -0.138367 
C  0.320733  -2.12946   2.32907   -0.300378  -0.162898  -2.53992  
C -0.459611  -1.00758   2.49103   -0.672712   0.550398  -0.344088 
C -0.877618  -0.244413  1.39721    0.0888731 -0.844607   0.0598003
C -0.559414  -0.59875   0.0773117 -0.608197  -2.02307    2.41956  
C -1.11402    0.161747 -0.96387    1.04549    1.69663   -2.66318  
C -2.31833    0.732246 -1.12831    1.0641     0.187974   0.683277 
C -2.69457    1.71476  -2.11385   -1.04186   -0.423323  -0.366177 
C -1.85368    2.22806  -3.09482    0.430743   0.332301  -0.256217 
C -2.27334    3.25061  -3.92006    0.152872   1.03753   -0.6209   
C -3.57543    3.7105   -3.83177   -1.17713   -0.356344   0.178431 
N -4.08627    4.80664  -4.60489    0.965289   1.48504   -0.0616362
O -3.60533    5.91547  -4.41727    0.306156  -0.556403   0.30089  
O -4.96388    4.62509  -5.39826   -0.884051  -0.794649  -0.443826 
C -4.52776    3.08386  -3.01506    1.59501   -0.28008    0.55465  
C -4.04636    2.11429  -2.13307   -0.239991   0.774628  -0.754452 
C  0.128778  -1.82926  -0.101697   0.609435   1.45696    0.465996 
C  0.6372    -2.51316   0.977364  -0.488483   1.15995    1.26789  
H  2.22841   -1.35845   3.6933     0.137774   0.235866   0.0396108
H  2.90447   -3.00846   3.93562   -0.218422   0.146758  -0.431728 
H  1.77744   -2.39468   5.12475    0.360215   0.565587  -0.442997 
H -0.0245706 -4.75699   3.27779    0.0880938 -0.747665  -0.611972 
H  0.661495  -4.41993   4.85224    0.224394   0.495208  -0.370247 
H -0.809515  -3.64858   4.29107   -1.09145    0.259336   0.653675 
H -0.837772  -0.729079  3.46138    0.243907   0.0736335  0.216142 
H -1.52206    0.59626   1.56688    0.0404617  0.332463   0.0584247
H -0.311029   0.418992 -1.70004   -0.796228  -0.383465   0.0302958
H -2.99497    0.619356 -0.316408  -0.814678  -0.36565    0.270001 
H -0.841752   1.87164  -3.20891    0.015628  -0.0168619  0.142542 
H -1.63992    3.8075   -4.64485   -0.183124  -0.809239   0.668166 
H -5.53416    3.43921  -2.94683   -0.258092  -0.0206097 -0.186549 
H -4.80174    1.70388  -1.50074    0.0832634 -0.443726   0.560026 
H  0.47054   -2.07621  -1.08019   -0.100977  -0.30735   -0.578951 
H  1.39492   -3.24135   0.854476   0.143713  -0.89962   -0.189817 
36
Energy=-232.102733164 Properties=species:S:1:pos:R:3:forces:R:3
C  2.64907   -4.13332   1.28617   -0.163351  -0.175647   -1.57119  
N  1.27553   -4.09549   0.775759   0.834695  -0.00324792  0.593819 
C  0.509253  -5.30263   0.852773   0.0750182 -0.0378864   0.104227 
C  0.717307  -2.87305   0.526785  -0.774634   1.64503    -1.89     
C  0.233386  -2.02986   1.50076   -0.589877   0.766822    0.17021  
C -0.253243  -0.757161  1.18924    0.142167  -0.453158   -0.537122 
C -0.311318  -0.285089 -0.130875  -0.334773  -3.46649     0.244175 
C -0.998229   0.92574  -0.351405  -0.555014   3.91831    -0.262718 
C -2.25765    1.2055   -0.723541   0.426411  -1.4695      0.890859 
C -3.11655    2.37613  -0.783204   0.394406   1.42735     0.611358 
C -3.19852    3.11091  -1.96059    0.0854341  0.47681    -0.437563 
C -3.73535    4.38156  -1.96388   -0.381236   1.003      -0.522184 
C -4.28056    4.89702  -0.801225  -0.651281  -0.0260555   0.990193 
N -4.79778    6.23269  -0.705962   0.0636975  0.329992    1.14451  
O -4.90355    6.71662   0.412346   0.146921  -0.45731    -0.059937 
O -5.11215    6.83927  -1.68873   -0.0801255  0.150212   -1.3927   
C -4.42243    4.1199    0.357479   1.28641   -0.716159   -1.04658  
C -3.79035    2.87485   0.350197  -0.371996   0.590204   -0.222836 
C  0.0590702 -1.20312  -1.1506     0.69757    0.836434    1.05795  
C  0.644673  -2.40616  -0.833805   0.15667    0.16467     1.84516  
H  2.67573   -4.70045   2.19992    0.315853  -0.240464    0.385237 
H  3.14977   -3.15658   1.40614   -0.82884   -0.254468    0.0955181
H  3.2177    -4.62672   0.460078   0.147265  -0.135037    0.785471 
H  0.754106  -5.817     1.76076   -0.0111876 -0.365634    0.938433 
H -0.583388  -5.23704   0.79228    0.389155   0.636836   -0.0506291
H  0.850168  -5.94597   0.0738805  0.0774042 -0.815001   -0.988269 
H  0.142024  -2.35714   2.52384    0.275208  -0.0689497   0.12591  
H -0.662212  -0.151384  1.97448    0.0431559  0.2415      0.215068 
H -0.331844   1.78395  -0.0824868 -0.58126   -0.222103   -0.354904 
H -2.91373    0.371727 -0.787925  -0.328438  -1.22264    -0.447141 
H -2.80854    2.72633  -2.89014    0.235998  -0.0996785   0.094979 
H -3.73237    5.09028  -2.82083    0.104341  -0.910277    0.44602  
H -4.84387    4.51822   1.25609   -0.261973   0.0846493   0.074124 
H -3.88693    2.34497   1.27149    0.381759  -0.613384    0.215438 
H  0.120232  -0.844194 -2.15193   -0.292732   0.0962875  -0.573126 
H  1.19466   -2.9521   -1.5542    -0.0728225 -0.615003   -0.671752 
36
Energy=-232.149268437 Properties=species:S:1:pos:R:3:forces:R:3
C -1.72079    1.63596   5.36153   1.42487   -0.522304  -0.0566651
N -1.02589    2.36112   4.2961   -0.59684    0.43259    2.61164  
C -0.169352   3.42232   4.7293    0.182477   0.0724259 -0.270535 
C -1.06114    1.84879   3.02952  -1.05694    0.351651  -2.07799  
C -0.257443   0.823413  2.58629   0.496696  -0.494124  -0.872294 
C -0.396503   0.289141  1.30222  -0.0766804  0.698155   0.441138 
C -1.33188    0.791009  0.384541  1.46773    1.33924    1.70305  
C -1.39154    0.286412 -0.920482 -2.28095   -0.393208  -2.52088  
C -0.722234  -0.729931 -1.4879   -0.0391581 -2.108      0.795456 
C -0.989244  -1.70067  -2.56618  -1.42392    2.10304   -0.657939 
C -0.0329557 -2.5117   -3.16667   0.53978   -0.0558993 -0.0264124
C -0.244843  -3.0421   -4.42227   0.114942  -0.67892   -0.932498 
C -1.45883   -2.83955  -5.05467  -1.10168    0.118487   0.258119 
N -1.74249   -3.30484  -6.38263   0.194607   0.886438  -1.39051  
O -1.84775   -2.46658  -7.26707   0.0474445  0.147346   0.727206 
O -1.87788   -4.47379  -6.60129   0.0631617 -1.16691    0.455431 
C -2.53572   -2.21691  -4.40714   1.47256    0.392334   0.626496 
C -2.25702   -1.61776  -3.17707  -0.193712  -0.682909  -1.06931  
C -2.06781    1.93715   0.790242 -0.133655  -1.36291    0.524134 
C -2.01167    2.38437   2.08925   1.01244   -1.27153    0.639412 
H -2.73007    1.44516   5.0418   -0.378014  -0.281113   0.112493 
H -1.7001     2.13624   6.3456   -0.111606   0.231199  -0.783674 
H -1.13958    0.695597  5.52626  -0.719407   0.0086028  0.0167472
H -0.719372   4.3412    4.77529  -0.55544    0.867185   0.3038   
H  0.332516   3.28678   5.69449  -0.184854  -0.427891  -0.149969 
H  0.575431   3.58673   3.98429   0.83706    0.0133268 -0.583135 
H  0.556698   0.455085  3.18933  -0.0933231 -0.117496   0.279411 
H  0.281359  -0.478771  0.983422  0.0478322 -0.254441   0.0876113
H -2.26056    0.714982 -1.48087   0.804651  -0.188675   0.0858176
H -0.0315087 -1.2344   -0.856893  1.17696    0.119256   0.637106 
H  0.912746  -2.71275  -2.68784   0.102433   0.244695   0.073495 
H  0.502196  -3.59491  -5.03301  -0.334283   0.424903   0.949106 
H -3.47404   -2.06039  -4.89583  -0.2423    -0.154213  -0.0875757
H -3.09658   -1.1162   -2.7499    0.0199919  0.422785   0.53549  
H -2.85294    2.28034   0.156978 -0.222369   0.397575  -0.468043 
H -2.76107    3.02069   2.48042  -0.260494   0.889302   0.0842668
36
Energy=-233.956406203 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73773   1.27169   -0.52049     0.344837   0.0160337  0.61514  
N  6.11753   0.0580716 -0.0155129   0.29857    0.856905  -0.224079 
C  6.95864  -1.0679     0.278618   -0.754301  -0.303987   0.159506 
C  4.76027  -0.0101666  0.0532354  -0.327001   0.114902  -0.145209 
C  3.95298   1.13497    0.264013    0.808029  -0.774493  -0.0928753
C  2.60287   1.00228    0.259741   -1.25727    0.841894   0.416774 
C  1.94985  -0.216107   0.0991532  -0.353613  -0.466024  -0.121804 
C  0.522268 -0.411226   0.0946857  -0.436223  -0.472286  -0.321153 
C -0.452303  0.513213  -0.0265123   0.477159   0.552118   0.122924 
C -1.87169   0.311522  -0.0296024  -0.528701   0.462022   0.228804 
C -2.4902   -0.935535  -0.0924303   0.048865  -0.531068  -0.225187 
C -3.85066  -1.10999   -0.0928173  -0.240837   1.12606   -0.0275355
C -4.69218   0.0154276 -0.0327065   1.01162    0.288608   0.166586 
N -6.09282  -0.162324  -0.00714345 -0.123029   0.808767  -0.413848 
O -6.51058  -1.29501    0.046877   -0.39358   -0.555544   0.123948 
O -6.79778   0.835416  -0.0853835   0.139927  -0.261042   0.142178 
C -4.10854   1.29531    0.0405271  -0.288015  -0.232882  -0.0460585
C -2.73883   1.42389    0.0636247  -0.0662881 -0.212937  -0.0251011
C  2.75335  -1.34611   -0.0997385  -0.402753   0.456355   0.156884 
C  4.10897  -1.23641   -0.1372      0.252012  -0.0501175 -0.0848329
H  7.5919    1.03951   -1.14848     0.201985  -0.316411  -0.0429004
H  7.11867   1.90026    0.311894   -0.256573  -0.113648  -0.327304 
H  6.06103   1.84536   -1.15015    -0.198056  -0.0381157  0.232434 
H  6.43032  -1.73669    0.956661   -0.142904  -0.0487185  0.04295  
H  7.207    -1.63674   -0.604518    0.261283  -0.195825  -0.490072 
H  7.85461  -0.789207   0.795062    0.572125   0.499484   0.101617 
H  4.40023   2.08204    0.478309    0.169229   0.271824  -0.0579449
H  1.97939   1.87926    0.468401    0.312027  -0.243359  -0.14243  
H  0.200583 -1.45918    0.093558    0.258896   0.297257   0.160615 
H -0.143837  1.5531    -0.0988076  -0.106173  -0.0286422  0.0738599
H -1.88172  -1.81137   -0.191795    0.223557  -0.284794   0.0259855
H -4.30814  -2.06387   -0.185281   -0.135546  -0.588317   0.0500353
H -4.73291   2.18852    0.0647733   0.0682494 -0.401004   0.085647 
H -2.34249   2.4124     0.188213    0.277303   0.218718  -0.118993 
H  2.26973  -2.28678   -0.250014   -0.0512135 -0.432408  -0.0873053
H  4.6673   -2.10947   -0.402012    0.336405  -0.259327   0.0887461
36
Energy=-233.061889507 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78841   0.0693005 -1.66768   -0.204441  -0.238026    0.0168983
N  6.09585   0.156656  -0.392525   0.70735    0.426286   -0.806256 
C  6.90456   0.221221   0.792222  -0.827208  -0.213126    0.369404 
C  4.73924   0.0625399 -0.344808  -0.481743  -0.15395    -0.277894 
C  3.91109   0.493351  -1.41067    0.893436  -0.344341    0.971611 
C  2.5696    0.312528  -1.32065   -2.07142    0.59585    -0.366579 
C  1.94067  -0.242241  -0.210079   0.0730713  0.0526305   1.61959  
C  0.543527 -0.399003   0.20994   -1.48177   -0.398332   -1.94524  
C -0.456027  0.494022   0.0600642  0.636417   1.82127    -0.536013 
C -1.89198   0.434274   0.180945  -0.343769  -2.38147     0.862298 
C -2.87268   1.33119   -0.23789    0.716696   0.569722   -0.0102464
C -4.21813   1.11071   -0.0881957 -0.148223  -1.17054     0.904568 
C -4.66056  -0.0759575  0.523701   1.45955    0.196904    0.0240934
N -6.04238  -0.321509   0.681788  -0.809404   0.663086    0.0963745
O -6.47427  -1.35561    0.229536  -0.129995  -0.501327    0.0820059
O -6.72718   0.547612   1.20548    0.405938  -0.331862   -0.235552 
C -3.70269  -1.01452    0.954604  -0.558361   0.0615789  -0.160607 
C -2.36335  -0.764807   0.762324  -0.659208   0.0758741  -0.132556 
C  2.76372  -0.657942   0.844364  -0.0510312 -0.0210743  -0.668489 
C  4.11524  -0.522739   0.765243   0.458048  -0.115097   -0.0545559
H  6.09436   0.263079  -2.47924   -0.0409748 -0.117102   -0.0119997
H  7.19664  -0.949396  -1.83704    0.0227676  0.440025    0.240754 
H  7.57367   0.814919  -1.77209    0.217617  -0.0458355   0.2977   
H  6.2708    0.481096   1.63895   -0.0946408  0.00504783  0.0375491
H  7.37204  -0.724795   1.01961    0.363075  -0.453699    0.0219426
H  7.64722   0.991589   0.746039   0.561083   0.414626   -0.419887 
H  4.33036   1.00385   -2.25121    0.0185129  0.0448545  -0.29023  
H  1.92511   0.687085  -2.12421    0.238249  -0.185742    0.174291 
H  0.243795 -1.44115    0.370495   0.347984   0.282226    0.348392 
H -0.17573   1.51865   -0.170821   0.442636   0.0781517  -0.251911 
H -2.57157   2.26818   -0.6605     0.201933   0.316922   -0.269028 
H -4.95277   1.82286   -0.372586  -0.282017   0.453091   -0.297961 
H -4.0122   -1.9331     1.45329   -0.0634866  0.29303    -0.237839 
H -1.67623  -1.53787    1.04518    0.184108   0.0087158   0.199982 
H  2.30141  -1.10926    1.69519   -0.024384  -0.174793    0.408363 
H  4.70098  -0.956693   1.54798    0.323607   0.0464224   0.297023 
36
Energy=-232.656432716 Properties=species:S:1:pos:R:3:forces:R:3
C -0.588646   5.65366  -0.413432  -0.315121   -0.523895   0.332012  
N  0.643099   4.89183  -0.288484  -0.661387    1.00449   -0.23685   
C  1.88392    5.6061   -0.401222   0.190462   -0.622877  -0.817713  
C  0.591295   3.53683  -0.175241  -0.178307   -0.475106  -0.0688648 
C -0.49338    2.86843   0.444605   1.01474     0.899413  -0.570994  
C -0.508526   1.5121    0.467346  -0.590066   -2.45408    0.580847  
C  0.512298   0.722251 -0.0530087  3.16301    -0.613692  -0.786729  
C  0.954849  -0.70906  -0.263894  -3.91336    -0.793824   1.5528    
C  1.87334   -1.52526   0.292216   0.369911    1.50736   -0.210768  
C  1.92192   -2.95824   0.261438   0.539199   -0.694269   0.0749469 
C  1.18883   -3.76199  -0.609327  -0.570407    0.0573822 -0.185088  
C  1.22987   -5.13289  -0.594716   0.690111   -0.132446   0.964693  
C  2.04462   -5.79036   0.344564   0.189773    1.13139    0.0140295 
N  2.10866   -7.20101   0.345321   0.174424   -0.129123   0.892318  
O  1.52458   -7.78639  -0.535925  -0.164455   -0.434229  -0.428011  
O  2.71278   -7.74603   1.25997   -0.0831657   0.137609  -0.346129  
C  2.80944   -5.01585   1.23859   -0.187949   -0.370881  -0.127405  
C  2.7578    -3.64245   1.17311   -0.0639443   0.0161145 -0.264224  
C  1.58639    1.38878  -0.65645   -0.329799    0.819603   0.286569  
C  1.60966    2.74735  -0.726408  -0.031935    0.418848  -0.171059  
H -1.0019     5.86296   0.568047  -0.225266    0.0961338  0.414724  
H -1.3577     5.07057  -0.962659   0.521916    0.317112   0.104411  
H -0.443311   6.62505  -0.881142   0.231687   -0.215764  -0.256323  
H  2.57741    4.9989   -0.981329   0.185174    0.189012  -0.164155  
H  1.76281    6.5428   -0.923831  -0.187527    0.257872  -0.052287  
H  2.3705     5.7744    0.537957   0.0556371   0.227573   0.852363  
H -1.2631     3.4238    0.936541  -0.260098    0.137124   0.00625331
H -1.32393    0.995742  0.986829   0.152799    0.206414  -0.19983   
H  0.0661369 -1.19339  -0.68496    0.274537   -0.512861  -0.256648  
H  2.72562   -1.05598   0.777131  -0.118861   -0.0279161  0.268524  
H  0.518115  -3.2971   -1.30304   -0.137059    0.221075  -0.299502  
H  0.632284  -5.73302  -1.23539   -0.288556   -0.221161  -0.488407  
H  3.43283   -5.49509   1.99356   -0.184212    0.0123957 -0.370899  
H  3.40822   -3.09685   1.82812    0.00786832  0.307392   0.213579  
H  2.36783    0.798997 -1.08404    0.409096    0.0615697 -0.217818  
H  2.39593    3.19857  -1.29409    0.321139    0.196232  -0.0383704 
36
Energy=-232.622458555 Properties=species:S:1:pos:R:3:forces:R:3
C  2.40085   4.76146   3.3271    0.186087   -0.158285  -0.17403  
N  2.51774   3.31329   3.3762   -0.776052    0.861883   0.395866 
C  3.19607   2.72273   4.49644   0.993995    0.412021  -0.571977 
C  2.06186   2.55645   2.34136  -0.20858    -0.0251387 -0.613672 
C  0.971885  2.95839   1.53025   1.05534    -0.381016   0.899376 
C  0.610216  2.18361   0.47701  -1.34953    -1.03021   -1.92593  
C  1.22725   0.976738  0.161691  1.51279    -2.6329     0.906484 
C  1.19072  -0.181879 -0.806094 -2.738       2.17214   -2.06383  
C  0.693909 -1.43517  -0.767354  0.813638    0.756325   1.40512  
C  0.398142 -2.31276  -1.86321  -0.389963   -0.859708  -0.486591 
C  1.04218  -2.30519  -3.09885   0.137342    0.567918  -0.163973 
C  0.698486 -3.12916  -4.14011  -1.01055    -0.777402   0.419693 
C -0.362872 -4.03835  -3.98124   0.198413    0.662472   1.18202  
N -0.710008 -4.90803  -5.03825  -0.901846    0.0514645 -0.436683 
O  0.1962   -5.39721  -5.67064   0.349523   -0.204311  -0.289182 
O -1.89779  -5.07722  -5.28141   0.456911   -0.0532042  0.324089 
C -1.03618  -4.08521  -2.7449    0.00104921 -0.0380173 -0.603454 
C -0.642636 -3.25813  -1.71814   0.363273    0.0601314 -0.0227564
C  2.29831   0.580001  0.972556 -0.266772    0.678351   0.443588 
C  2.7062    1.35596   2.01306   0.371238    0.386277   0.416132 
H  1.75818   5.05271   2.50246   0.108735   -0.0409136 -0.119308 
H  3.38548   5.24173   3.14565  -0.312051   -0.270999   0.302335 
H  1.93541   5.17543   4.21899   0.190801   -0.06925    0.305012 
H  4.25829   2.69816   4.25724   0.576945    0.0150781  0.212191 
H  3.08353   3.30506   5.39834  -0.290408    0.258249   0.160405 
H  2.92359   1.70428   4.68528  -0.599224   -0.445798  -0.0123974
H  0.406049  3.83159   1.77572  -0.159742    0.216706  -0.0618815
H -0.261311  2.47045  -0.122602  0.280888    0.0203722  0.15556  
H  1.24898   0.287176 -1.79517   0.203713   -0.490315  -0.318751 
H  0.563139 -1.8872    0.212601 -0.344585    0.0994442  0.0263643
H  1.82036  -1.59018  -3.27327   0.33411     0.232332   0.0460032
H  1.16962  -3.08183  -5.09065   0.436221    0.0431401 -0.441982 
H -1.87776  -4.76219  -2.59753   0.345542    0.115668  -0.162469 
H -1.14026  -3.37757  -0.775876 -0.121964    0.196267   0.287367 
H  2.80095  -0.331295  0.73127   0.34197    -0.282638   0.15233  
H  3.59578   1.0615    2.52883   0.210737   -0.046138   0.428927 
36
Energy=-232.140355227 Properties=species:S:1:pos:R:3:forces:R:3
C  1.19987    1.02178   -5.84077  -0.436037   -0.354802   0.299481  
N  1.44944    1.73917   -4.60132   0.0468041  -0.442511  -1.01391   
C  2.12947    3.00161   -4.67742  -0.39315     0.164897   0.556328  
C  1.16542    1.14605   -3.41008  -0.00365158 -0.364263   0.20981   
C  0.114266   0.207705  -3.26152   0.865296    0.987873  -0.234796  
C -0.0729534 -0.390789  -2.05855  -1.13486    -1.40977    1.84457   
C  0.690182  -0.105904  -0.930197  3.34742     1.53656    2.47037   
C  0.994836  -0.579434   0.486751 -4.17911    -2.26013   -0.871643  
C  1.45123   -0.142411   1.6783    1.19408     1.94533   -0.697764  
C  1.38087   -0.636255   3.03172  -1.33151    -2.21873   -0.543719  
C  1.7673    -0.046243   4.23347   0.51008     0.570545  -0.579101  
C  1.59942   -0.63818    5.45932  -0.670943   -1.25728   -0.308628  
C  1.01219   -1.91393    5.53661   0.235209    0.708129  -1.26617   
N  0.841626  -2.51894    6.80139  -0.852404   -0.0242475  0.657545  
O  1.3197    -3.61458    6.97869   0.166061   -0.348197   0.0182051 
O  0.163308  -1.9155     7.62256   0.504985   -0.0748678 -0.280752  
C  0.59892   -2.54334    4.34618   0.193262   -0.142607   0.60015   
C  0.76331   -1.90314    3.13941  -0.066479   -0.07525    0.74521   
C  1.72209    0.829282  -1.08077  -0.195979    0.479567  -1.23237   
C  1.95609    1.41731   -2.28518   0.237728    0.344322  -0.317587  
H  0.221464   1.27818   -6.2343   -0.449133    0.0884062 -0.149394  
H  1.19257   -0.074568  -5.66458   0.246567    0.624214  -0.0762471 
H  1.90589    1.27471   -6.62884   0.306348   -0.0428823  0.276183  
H  1.56091    3.74198   -4.11641  -0.0914535   0.153009   0.267855  
H  3.12182    2.97051   -4.25379   0.517877   -0.060028  -0.00952435
H  2.17392    3.37696   -5.67956   0.0756936  -0.134154  -0.62112   
H -0.557695   0.0133377 -4.06997  -0.110422   -0.135881  -0.232265  
H -0.914128  -1.08182   -1.93098   0.262967    0.0813429 -0.157675  
H  0.331512  -1.45184    0.510985  0.267472   -0.554782   0.784388  
H  2.05183    0.763691   1.67775  -0.0208542   0.389765  -0.161126  
H  2.26501    0.901857   4.20883   0.143099    0.435384  -0.0854766 
H  1.9386    -0.195492   6.36304   0.144523    0.443487   0.39974   
H  0.161824  -3.54167    4.37006   0.0818987   0.335423   0.162653  
H  0.372193  -2.39231    2.26906   0.102734   -0.0664019 -0.196908  
H  2.335      1.04268   -0.232162  0.330264    0.260511  -0.0985525 
H  2.82321    2.03766   -2.37098   0.155613    0.418019  -0.157752  
36
Energy=-232.178012624 Properties=species:S:1:pos:R:3:forces:R:3
C  3.48344    -4.97527  -2.17441  -0.529982   -0.391615   -0.475319 
N  2.5655     -3.9212   -2.57299   0.340778   -0.148873    0.538872 
C  2.11821    -3.83833  -3.93552  -0.0921069  -0.898366    0.158325 
C  2.23685    -2.95463  -1.6734    0.12233     0.335233    0.515068 
C  2.20553    -3.1965   -0.277693 -0.0802064   0.134169   -1.39341  
C  1.92952    -2.17014   0.565391 -0.612094    1.36814     2.18312  
C  1.62974    -0.880795  0.135927 -0.87964     2.85112    -2.64664  
C  1.34918     0.538127  0.605332  0.108336   -1.64267     4.19805  
C  0.415324    1.49562   0.431618 -0.398447   -1.90122    -1.66271  
C -0.00337364  2.61679   1.23165   1.82845     1.30282     1.32779  
C -1.2316      2.82224   1.85688  -0.29273    -0.518738   -0.679042 
C -1.50025     3.89271   2.67124   1.1104      0.917951   -0.246271 
C -0.500334    4.85483   2.9011    0.322102   -1.14189    -0.727859 
N -0.777088    5.94394   3.75634   0.864414    0.63881     0.338436 
O -1.86155     6.47029   3.67082  -0.485038    0.0228551   0.118664 
O  0.119449    6.31666   4.50191  -0.325983   -0.16335    -0.296384 
C  0.759405    4.68157   2.29519  -0.356537    0.377091    0.500461 
C  0.994522    3.57976   1.50531  -0.317648   -0.00077396  0.307265 
C  1.65329    -0.649808 -1.24544   0.121199   -1.12299    -0.327367 
C  1.96344    -1.6519   -2.1119    0.225154   -0.227295   -0.390488 
H  4.35601    -4.99316  -2.81954   0.168344    0.0967097  -0.404806 
H  3.00757    -5.97507  -2.25819   0.117961    0.397733    0.186564 
H  3.86833    -4.82136  -1.16859  -0.293436    0.0323676  -0.0669917
H  1.57455    -4.75388  -4.16431  -0.264501   -0.286027   -0.0820266
H  1.45063    -3.0121   -4.12758  -0.0224165   0.118572    0.213937 
H  2.93586    -3.81296  -4.62686   0.718701    0.26004    -0.458845 
H  2.34314    -4.18529   0.104742  0.0839342  -0.203438    0.15404  
H  1.85996    -2.36682   1.64142   0.142988   -0.00579672 -0.282198 
H  1.88429     0.549384  1.562    -0.0412221   0.876216    0.315848 
H -0.173317    1.45504  -0.481396 -0.30337    -0.3725     -0.128519 
H -2.03261     2.1381    1.66308  -0.219369   -0.399446   -0.0304913
H -2.45472     4.05942   3.10589  -0.543165   -0.102251    0.26471  
H  1.54785     5.42127   2.43466  -0.327864   -0.182271    0.118607 
H  1.98806     3.45634   1.12136   0.144063   -0.112937   -0.302715 
H  1.4504      0.33973  -1.59326   0.00253221  0.150617   -0.425294 
H  2.07535    -1.39446  -3.14403  -0.0359238  -0.0580024  -0.41238  
36
Energy=-232.224405207 Properties=species:S:1:pos:R:3:forces:R:3
C  6.37401  -1.70111  -1.9864     0.0353714   0.593456   0.281413  
N  5.64995  -1.90139  -0.74197    0.167842    0.137387  -0.563399  
C  6.03146  -2.96732   0.142861   0.545568   -0.518381  -1.1469    
C  4.55069  -1.1442   -0.477719  -0.572341    0.491912  -0.127797  
C  4.41132   0.182806 -0.954295   0.413631   -1.22014    0.717275  
C  3.26135   0.857841 -0.704704  -1.45684     1.82588    0.283682  
C  2.2074    0.334288  0.0381094 -1.85925    -2.86305   -0.5698    
C  0.753767  0.686911  0.172983   0.287189    2.96731    0.783978  
C -0.508693  0.234529  0.0294212  2.68321    -1.02349   -1.25297   
C -1.76484   0.906527  0.223954  -1.35739     0.668773   1.61308   
C -2.3279    1.90279  -0.571091   0.856438   -0.0744314 -0.191092  
C -3.50338   2.54203  -0.269635  -0.654828   -0.520379   1.39501   
C -4.19727   2.19638   0.903987   1.61206    -0.874085  -0.502967  
N -5.41033   2.855     1.20273   -1.46222    -0.221146   0.3423    
O -5.37056   3.83182   1.91313    0.084274    0.210755   0.00300802
O -6.43848   2.35695   0.762913   0.653558    0.311208   0.0984745 
C -3.66774   1.18789   1.73262   -0.701783    0.582846  -0.206242  
C -2.49832   0.554494  1.37984    0.0471777   0.115933  -0.523687  
C  2.35459  -0.974735  0.514414   0.430198    0.303925  -0.330531  
C  3.48186  -1.68825   0.247367   0.41619    -0.139457   0.0493388 
H  7.39182  -1.38094  -1.78783    0.390313    0.181441   0.145244  
H  5.90086  -0.896297 -2.58765    0.142617   -0.783844   0.34875   
H  6.46495  -2.61118  -2.57546   -0.348086   -0.212533  -0.0277694 
H  6.52536  -3.72198  -0.467628   0.225903   -0.200608  -0.0392746 
H  6.73188  -2.66273   0.905631   0.218053    0.35946    0.349289  
H  5.19818  -3.46702   0.59352   -0.382335   -0.0447607  0.309852  
H  5.22153   0.666727 -1.45657    0.152998    0.148671  -0.184286  
H  3.17153   1.89962  -1.03333   -0.00764936 -0.358222  -0.133709  
H  0.868529  1.65688   0.670642  -0.971635    0.567698  -0.194943  
H -0.635049 -0.757245 -0.397378   0.029775   -0.188835  -0.0592422 
H -1.80078   2.22823  -1.44485    0.251225    0.0150679 -0.339639  
H -3.89794   3.32997  -0.862258  -0.113727    0.341177  -0.514418  
H -4.16913   0.913234  2.66076    0.0386341   0.1164    -0.352319  
H -2.17084  -0.251963  2.00605    0.319118   -0.111276   0.153604  
H  1.54583  -1.40317   1.06549   -0.212714   -0.322931   0.159064  
H  3.49495  -2.71723   0.539103   0.0994526  -0.261742   0.227626  
36
Energy=-233.320026019 Properties=species:S:1:pos:R:3:forces:R:3
C  6.14127   2.79594   -0.805173 -0.59985      0.16892    0.119311 
N  5.81664   1.71835    0.114905  0.338129     0.238994  -0.867717 
C  6.88053   1.10486    0.859477 -0.125888     0.452815   0.463382 
C  4.55136   1.21883    0.147867 -0.404701    -0.103403  -0.224578 
C  3.41433   2.01385   -0.139509  1.09044     -0.44704    0.263534 
C  2.18752   1.43484   -0.148218 -1.57565      0.348288   0.0676109
C  1.96719   0.094086   0.152692 -0.0344187   -0.481152   0.225125 
C  0.689326 -0.570965   0.194709 -1.00723     -0.64866   -0.255085 
C -0.507024 -0.092223  -0.203561  0.314888     1.62208   -0.7747   
C -1.83576  -0.646423  -0.267725 -0.0367912   -2.02471    1.31226  
C -2.79876  -0.527421  -1.26779   0.459357     0.784914  -0.132986 
C -4.00982  -1.17059   -1.23712  -0.0877567   -0.752281   1.33101  
C -4.32579  -1.99828   -0.144678  1.54179      0.837076  -0.0998395
N -5.57317  -2.66025   -0.122758 -0.517946    -1.27753   -0.0376257
O -6.43347  -2.23427    0.611305 -0.159687     0.15968    0.11621  
O -5.68344  -3.66533   -0.812851  0.0432025    0.651941   0.177155 
C -3.37717  -2.15364    0.884923 -0.799006    -0.0939082 -0.213578 
C -2.16402  -1.50973    0.802287 -0.302887    -0.154232  -0.37098  
C  3.0941   -0.684854   0.444928 -0.552304     0.336638  -0.162421 
C  4.34008  -0.138736   0.424472  0.126007     0.0679566 -0.0867752
H  6.09186   3.75373   -0.297159 -0.0542928    0.416641   0.221601 
H  5.40347   2.83905   -1.63396   0.519757    -0.240845   0.39581  
H  7.15248   2.72811   -1.20056  -0.030808    -0.398788  -0.065525 
H  6.92795   1.57308    1.84165  -0.000186541  0.0651856  0.42456  
H  6.74204   0.0457256  1.01514   0.0562858   -0.156134  -0.114293 
H  7.83721   1.28429    0.412564  0.46107     -0.0089457 -0.548577 
H  3.51372   3.06707   -0.293668  0.083971     0.277453  -0.162984 
H  1.3038    2.05863   -0.325081  0.394486    -0.151931  -0.0405194
H  0.719558 -1.63014    0.475639  0.103548     0.342825   0.0359531
H -0.538513  0.936638  -0.553123  0.291065     0.14971   -0.170302 
H -2.61403   0.135036  -2.08891   0.193238     0.207443  -0.351205 
H -4.7516   -1.03599   -1.98504  -0.231322     0.111965  -0.570432 
H -3.60079  -2.76946    1.75615  -0.0272642    0.103234  -0.355421 
H -1.44929  -1.71212    1.57556   0.209958     0.180701   0.174803 
H  2.94776  -1.72227    0.653934  0.09596     -0.429064   0.0935829
H  5.17103  -0.801295   0.545431  0.224838    -0.155834   0.183636 
36
Energy=-233.183357991 Properties=species:S:1:pos:R:3:forces:R:3
C  6.12795   1.82391     -2.23939    0.145522    0.513512   0.615875 
N  5.90756   0.876765    -1.15909   -0.0154359   0.503488  -0.120291 
C  7.01468   0.146498    -0.60626    0.479931    0.0243958 -1.28773  
C  4.63466   0.623627    -0.75022   -0.656089    0.0777891 -0.083023 
C  3.60757   1.59705     -0.820945   0.968062   -0.721884   0.0933851
C  2.34693   1.25629     -0.453409  -1.42179     0.591152   0.415743 
C  2.00097   0.000324015  0.036032   0.0704445  -0.422189  -0.16792  
C  0.676932 -0.407964     0.431666  -1.30691    -0.508865   0.147967 
C -0.509347  0.162779     0.138308   1.59367     1.39644    0.0160658
C -1.84601  -0.126685     0.587864  -1.36658    -1.84991   -0.193744 
C -2.56169   0.452696     1.63371    0.806521    0.290888   0.0362679
C -3.81523   0.0459929    2.01383   -0.416053   -1.28617   -0.787001 
C -4.43432  -1.01637      1.33085    1.51934     0.585516  -0.503181 
N -5.73083  -1.41886      1.71995   -1.05756    -0.55404   -0.643737 
O -5.87421  -1.88982      2.8236    -0.0212397   0.13201    0.354443 
O -6.62381  -1.30906      0.889824   0.486697   -0.0163323  0.381377 
C -3.74952  -1.62541      0.261171  -0.806662    0.15605    0.36954  
C -2.50353  -1.16963     -0.103451  -0.0863933   0.302767   0.319079 
C  3.0224   -0.955159     0.112287  -0.631945    0.473441   0.0412749
C  4.28797  -0.651981    -0.28464    0.136859    0.0899778 -0.167833 
H  7.16137   2.15483     -2.25983    0.221627    0.0060655  0.248915 
H  5.50744   2.73326     -2.09397    0.365809   -0.611689  -0.235566 
H  5.94181   1.39035     -3.21963   -0.348944   -0.1669    -0.088235 
H  7.65156  -0.14148     -1.44148    0.361084   -0.0971895 -0.138924 
H  7.61728   0.734857     0.0689362  0.0762318   0.394139   0.379708 
H  6.73222  -0.77245     -0.134138  -0.254678   -0.151427   0.389496 
H  3.83168   2.6023      -1.10758   -0.032341    0.227905  -0.161574 
H  1.5622    2.02144     -0.464342   0.306135   -0.224686  -0.109534 
H  0.637056 -1.36138      0.971197   0.0640919   0.35363    0.0239785
H -0.489028  1.07139     -0.458148   0.141811    0.165327  -0.0320871
H -2.10053   1.22918      2.20957    0.230458    0.34501    0.122544 
H -4.33059   0.467917     2.84094   -0.178985    0.412328   0.429242 
H -4.1921   -2.46616     -0.273184  -0.00803347  0.327138   0.19561  
H -2.05129  -1.61929     -0.965456   0.348837   -0.127305  -0.0746902
H  2.77116  -1.93289      0.46193    0.0373011  -0.435973   0.108515 
H  5.00118  -1.44872     -0.309757   0.249196   -0.194404   0.106039 
36
Energy=-233.342740698 Properties=species:S:1:pos:R:3:forces:R:3
C -3.28044   -1.25719   -3.3271    0.0958401  0.143489    0.257872  
N -1.94656   -1.83464   -3.30211  -1.03399    0.380022   -0.540148  
C -1.70934   -2.98515   -4.12824   0.226515  -0.552556    0.912669  
C -1.00725   -1.34549   -2.44772   0.0949171  0.252305    0.411869  
C -0.987296   0.0107367 -2.03817  -0.0495603 -1.1014     -0.484531  
C -0.0587267  0.415528  -1.13579   0.722406   1.27932     0.598146  
C  0.918644  -0.423105  -0.608389  0.0528504 -0.429366    0.168841  
C  1.93037   -0.0415113  0.343904  0.71718    0.300072    1.14952   
C  1.99193    1.07063    1.10445  -0.981263   0.285574   -1.76887   
C  3.01041    1.56161    1.99545   0.86625   -0.797846    1.89672   
C  4.05407    2.44482    1.72642  -0.287232  -0.123607   -0.706839  
C  5.01158    2.79225    2.64498  -0.184661  -0.811652    1.16594   
C  4.96479    2.2369     3.93639  -0.908619  -0.502945   -0.91076   
N  5.94415    2.58545    4.89254   0.683602   0.533844   -0.223399  
O  5.60216    2.61823    6.05116  -0.0185006 -0.193653    0.499586  
O  7.05656    2.89664    4.48723  -0.450652  -0.187565    0.12906   
C  3.92127    1.34559    4.25375   0.456393   0.44843     0.255707  
C  2.96684    1.04348    3.30984   0.215176   0.301534   -0.114082  
C  0.89963   -1.76067   -1.02389   0.0893145  0.717254    0.269858  
C -0.043378  -2.20252   -1.89947  -0.21554   -0.00400197 -0.0716869 
H -3.22877   -0.196937  -3.10111  -0.0406258  0.0692694   0.0620898 
H -3.93105   -1.71446   -2.55206   0.223781  -0.0114503  -0.421429  
H -3.75163   -1.32356   -4.30539   0.0961529 -0.331566   -0.0332607 
H -1.0313    -3.65391   -3.59987  -0.0970336 -0.254311   -0.105788  
H -2.61747   -3.53577   -4.3214   -0.347152   0.00593802 -0.0447897 
H -1.21965   -2.7563    -5.05289   0.148668   0.464677   -0.748849  
H -1.65884    0.719057  -2.47431  -0.194795   0.21341    -0.00056677
H -0.0138546  1.47374   -0.853767 -0.149422  -0.362544   -0.0919194 
H  2.69248   -0.805268   0.537663 -0.118549   0.272275   -0.252332  
H  1.20161    1.80555    0.973968 -0.11871    0.064405   -0.140588  
H  4.15134    2.84649    0.738282 -0.088478   0.165707   -0.391991  
H  5.82613    3.43267    2.41243   0.350993   0.443611   -0.229074  
H  3.87013    0.88023    5.23818   0.114137   0.284844   -0.243582  
H  2.15553    0.414126   3.6188   -0.181244  -0.301245   -0.164822  
H  1.62651   -2.42581   -0.610898  0.222402  -0.379029    0.0905885 
H -0.080055  -3.25327   -2.09611   0.0894458 -0.28125    -0.179162  
36
Energy=-233.038014382 Properties=species:S:1:pos:R:3:forces:R:3
C -6.47327   1.29953   -1.07592     1.95855    0.155622    1.97068  
N -6.06446   0.37185    0.00361197 -3.19291    0.2268     -0.367123 
C -7.08086  -0.0905648  0.963615    0.548823   0.11814    -0.474443 
C -4.75244   0.0911848  0.184207    2.48507   -0.810426    0.132692 
C -3.84897   1.14097    0.502492   -1.34371   -0.186594    0.519632 
C -2.50703   0.944488   0.639031    0.21364   -0.0223247  -0.454665 
C -1.93367  -0.299247   0.325191   -0.129674  -0.0119536   0.911073 
C -0.51798  -0.558854   0.374467   -0.240892  -0.952986    0.193538 
C  0.425965  0.294522  -0.0122542  -0.420898   1.2423      0.029991 
C  1.81163   0.0944147 -0.07844     2.66211   -0.302654   -0.369953 
C  2.44185  -1.15451   -0.0642335   0.060569  -0.157048   -0.193347 
C  3.80408  -1.32905   -0.233094   -0.53784    0.599431    0.467531 
C  4.63859  -0.228959  -0.338394   -0.185283   0.707384   -0.58174  
N  6.05417  -0.406277  -0.519839   -1.14555   -0.928435    0.739085 
O  6.45294  -1.54239   -0.588556    0.154443  -1.01981    -0.274636 
O  6.77388   0.53954   -0.499849    0.807362   1.8482     -0.179773 
C  4.05934   1.05695   -0.38148     0.422203  -1.07774     0.0318168
C  2.71316   1.18098   -0.278178   -1.26928   -0.364315    0.557692 
C -2.79874  -1.37424    0.137098   -0.536532  -0.625272   -0.601126 
C -4.17054  -1.21276    0.0395588  -0.214789   1.64103    -0.237641 
H -6.65346   0.763957  -1.96478    -0.223207  -0.593646   -1.10109  
H -5.57431   1.91487   -1.14096    -0.131881   0.305701   -0.802122 
H -7.28719   1.95795   -0.854361   -0.577997   0.0282385   0.47974  
H -8.12477   0.0068783  0.609998    0.793161  -0.0337974  -0.104949 
H -6.84939  -1.12179    1.18632    -0.225653  -0.44056     0.120798 
H -6.97508   0.469053   1.89887    -0.129373   0.13021     0.0393078
H -4.32709   2.07685    0.823506    0.446109  -0.234178   -0.38838  
H -1.91607   1.77638    0.978912    0.3448     0.00436343 -0.0654494
H -0.249266 -1.57244    0.703654   -0.0416822  0.409199   -0.292145 
H  0.175448  1.31466   -0.284241   -0.452392  -0.0313798  -0.0326025
H  1.8428   -2.03391    0.00816999 -0.296794  -0.414214    0.123545 
H  4.20684  -2.30612   -0.18319     0.391757  -0.658679   -0.115863 
H  4.65772   1.92189   -0.512188    0.542532   0.445746   -0.0475244
H  2.2771    2.14969   -0.239024   -0.172981   0.722332   -0.20114  
H -2.41162  -2.38083   -0.0872823  -0.0106562  0.614371    0.23503  
H -4.76502  -2.01364   -0.345755   -0.35115   -0.333057    0.33356  
36
Energy=-232.590487844 Properties=species:S:1:pos:R:3:forces:R:3
C -6.60072     1.06624   -0.457254   2.36779   -1.16339     0.57466  
N -6.06351    -0.215156   0.0565491 -2.71725   -0.123245   -0.114382 
C -6.99198    -1.20516    0.628348   0.293277   0.786073   -0.36446  
C -4.72504    -0.391366   0.157629   2.77073   -0.442123   -0.0668997
C -3.96245     0.48782    0.973173  -1.45939   -0.61192     0.299728 
C -2.60547     0.409479   1.07576    0.352771   0.136303   -0.47612  
C -1.87855    -0.468554   0.254324  -0.648863  -0.18171     0.742622 
C -0.439566   -0.530457   0.25289    0.953009  -0.758197    0.186414 
C  0.382712    0.492031   0.0356089 -1.42703    1.50776     0.345155 
C  1.78252     0.620517  -0.0512002  3.34514   -1.35942    -0.676155 
C  2.6446     -0.0564744  0.818106  -0.0759496 -0.290361   -0.292307 
C  4.01419    -0.132547   0.636221  -0.193686   0.764213   -0.272717 
C  4.61743     0.557166  -0.402092  -0.756399   0.437682   -0.693914 
N  6.04209     0.509477  -0.595598  -0.380873  -1.20785     0.53718  
O  6.5047     -0.593126  -0.752888   0.105621  -0.880371   -0.23958  
O  6.70672     1.49058   -0.502603   0.338653   1.71674    -0.121231 
C  3.79803     1.24025   -1.32562    0.832235  -0.535955    1.03167  
C  2.45385     1.23608   -1.14832   -1.59305    0.179272    1.07234  
C -2.59891    -1.4259    -0.455539  -0.252584  -0.248032   -0.790181 
C -3.98071    -1.39991   -0.541384  -0.523609   1.57491     0.551943 
H -7.3403      0.865708  -1.17988   -0.829813  -0.172981   -0.839651 
H -5.6902      1.47192   -0.901503  -0.354823   0.46827    -0.434632 
H -6.94747     1.78488    0.255768  -0.386269   0.12585     0.833634 
H -7.54962    -1.80577   -0.115015   0.336474   0.293327    0.127867 
H -6.41375    -1.84551    1.27813    0.0744613 -0.364868    0.0117096
H -7.71214    -0.6758     1.26096   -0.070919  -0.03116    -0.120003 
H -4.55515     1.10357    1.66388    0.459373   0.0346265  -0.472652 
H -2.12451     1.05074    1.79288    0.37116    0.110257   -0.0693281
H -0.0403401  -1.546      0.384156   0.0543026  0.387081   -0.301911 
H  0.00205319  1.50548   -0.0382393 -0.896047  -0.00423553 -0.319678 
H  2.22909    -0.608905   1.63027   -0.259307  -0.162792    0.451563 
H  4.6002     -0.642614   1.35442    0.497427  -0.449221    0.412757 
H  4.21554     1.73815   -2.16291    0.38576    0.314146   -0.468322 
H  1.83709     1.80674   -1.79949   -0.33723    0.21482    -0.676205 
H -2.08666    -2.15932   -1.09828   -0.0697405  0.425842    0.493904 
H -4.46949    -1.99324   -1.28458   -0.305351  -0.48935     0.137174 
36
Energy=-232.244321767 Properties=species:S:1:pos:R:3:forces:R:3
C -3.8305     0.859374  -4.77496    -0.0849645 -2.68023    0.0929948
N -4.23521   -0.186792  -3.80314    -0.574122  -0.105736   0.0789182
C -5.43612   -1.02034   -3.98768     0.914375   0.465086  -0.747477 
C -3.60263   -0.196367  -2.60625     1.56842   -0.220737   2.61493  
C -3.64031    0.962712  -1.78483    -1.20849   -0.685613  -0.823191 
C -2.97775    1.04773   -0.596622    0.461017  -0.159976   0.149224 
C -2.09946    0.0267682 -0.196172   -0.924113   0.279386  -0.903978 
C -1.25825    0.138822   0.970571    0.152395  -0.263234   1.37506  
C  0.0569195  0.332641   1.01064    -0.935883  -0.87104   -1.92043  
C  0.938782   0.132971   2.09762     1.86091    1.20237    3.13316  
C  1.83015   -0.900055   2.40667    -0.291142   0.243972  -0.809072 
C  2.73333   -0.847253   3.45363    -0.908456   0.43394    0.0148365
C  2.72979    0.23173    4.32166    -0.194652  -0.020825  -0.405098 
N  3.6462     0.231031   5.43229    -0.690188   1.72199   -0.645894 
O  3.49077    1.11872    6.23374    -0.41815    0.575312   0.853453 
O  4.57372   -0.51215    5.45094     0.930242  -1.59      -0.235045 
C  1.86839    1.31551    4.049       0.898946  -0.938552   0.497655 
C  1.04417    1.2526     2.97431    -0.705136  -0.858229  -0.593734 
C -2.13926   -1.16873   -0.909287    0.722395  -0.28524   -0.439702 
C -2.84028   -1.3002    -2.09618    -0.541738   1.67134   -0.58193  
H -4.67968    1.31457   -5.20047    -0.963317   0.595142  -0.586216 
H -3.33092    0.185744  -5.47328     0.15159    0.650512  -1.01701  
H -3.11027    1.59372   -4.47986     0.0886232  0.103922   0.877762 
H -5.71694   -1.67447   -3.14061     0.605401   0.718364  -0.307558 
H -6.2383    -0.336108  -4.22209    -0.648653   0.0771369  0.0646665
H -5.27994   -1.64411   -4.87401    -0.0813867 -0.213796   0.0091212
H -4.39448    1.70723   -2.07542     0.653406  -0.057451   0.123181 
H -3.14527    1.9248     0.00294233  0.31641    0.155882   0.22784  
H -1.81832   -0.0626628  1.8945      0.45374   -0.0241934 -0.040281 
H  0.60873    0.588328   0.112001   -0.212685  -0.148013  -0.369156 
H  1.87647   -1.75075    1.7651     -0.117488  -0.490223  -0.321317 
H  3.35623   -1.6825     3.63728     0.555356  -0.504826   0.145957 
H  1.87052    2.18228    4.65891     0.115559   0.455575   0.544448 
H  0.343689   2.03388    2.80402    -0.238631   0.670115  -0.118369 
H -1.49362   -2.01667   -0.63076    -0.319248   0.559775   0.101758 
H -2.64608   -2.141     -2.72755    -0.390341  -0.461909  -0.0395088
36
Energy=-232.547151619 Properties=species:S:1:pos:R:3:forces:R:3
C -3.92427   2.29938   -4.22767   0.762641  -2.29334    -0.33454  
N -4.21296   0.92644   -3.74569  -1.17199    0.127326   -0.900042 
C -5.41679   0.19605   -4.17882   0.614153   0.898598   -0.309217 
C -3.46652   0.438964  -2.72688   1.71688   -1.15578     1.90958  
C -3.42394   1.14049   -1.4917   -1.15336   -0.232274   -0.85686  
C -2.64851   0.74359   -0.443256  0.479225   0.0303671  -0.0711602
C -1.73518  -0.313562  -0.592874 -1.09435   -0.488591    0.29966  
C -0.834205 -0.751249   0.441927  0.315455  -0.473839    0.0282393
C -0.324919  0.0420516  1.38008  -0.527475   0.937488   -1.47663  
C  0.745474 -0.233249   2.25886   1.61313   -1.07371     3.2873   
C  2.1181    0.0194202  2.16267  -0.651203   0.343119   -0.339847 
C  3.01375  -0.202731   3.19374  -0.707446  -0.535499    0.0115546
C  2.5852   -0.78758    4.37357  -0.9795     0.212629    0.291176 
N  3.50633  -1.02557    5.45211   0.458995   0.479074   -1.33752  
O  4.51499  -0.364475   5.44648   0.632941   0.734317   -0.0684707
O  3.29996  -1.8974     6.23332  -0.931442  -1.20633     1.10207  
C  1.20776  -1.04514    4.53869   1.3189     0.140614   -0.0598672
C  0.353115 -0.752143   3.52775  -0.103801  -0.0509391  -1.28704  
C -1.84429  -1.09699   -1.73903   0.346029  -0.150467   -0.887978 
C -2.65785  -0.74431   -2.80258  -0.392168   1.6684      0.241561 
H -4.76112   2.67703   -4.74383  -0.835113   0.46436    -0.568381 
H -3.10889   2.03467   -4.90301   0.18469    0.949637   -0.629811 
H -3.53876   3.02448   -3.54159  -0.106659  -0.00611612  0.857188 
H -5.26431  -0.864522  -4.4549    0.289925   0.617507    0.297859 
H -6.13707   0.280977  -3.37845  -0.504454  -0.347318    0.310466 
H -5.83504   0.725028  -5.04156   0.129074  -0.217788    0.0152031
H -4.20297   1.90607   -1.37125   0.639141  -0.0907857   0.0430204
H -2.75679   1.27794    0.483855  0.240665   0.00961886  0.232247 
H -0.523414 -1.80336    0.375557  0.12535    0.550033   -0.0148424
H -0.668053  1.06571    1.48876  -0.126236   0.107286   -0.297026 
H  2.4979    0.475499   1.27657   0.158847   0.117386   -0.553177 
H  4.04141  -0.0100686  3.03191   0.733243   0.215576    0.0214176
H  0.831242 -1.44481    5.44521  -0.0568429 -0.306282    0.651373 
H -0.674508 -1.00866    3.61865  -0.680283  -0.0110322   0.269877 
H -1.17442  -1.95565   -1.9046   -0.348448   0.43928     0.336976 
H -2.52613  -1.23128   -3.74534  -0.388507  -0.402519   -0.21436  
36
Energy=-232.431741812 Properties=species:S:1:pos:R:3:forces:R:3
C -3.34261  -5.10614   0.720724   0.90033   -1.37992   -2.66646   
N -2.37864  -4.69201  -0.329771  -0.666911  -0.765091  -0.0475103 
C -1.60426  -5.65415  -1.13217   -0.835291   0.180596   0.875982  
C -2.0955   -3.36938  -0.386831   0.543823   3.01831   -0.506441  
C -1.54572  -2.72102   0.752026   0.30137   -1.43477   -0.642286  
C -1.29166  -1.38231   0.788874  -0.114589   0.700603  -0.161     
C -1.70259  -0.550017 -0.265893   0.423182  -0.784166  -0.948144  
C -1.58007   0.885765 -0.354501  -0.375844   0.517845   1.00211   
C -0.481313  1.52234   0.0408984 -0.0655848 -1.19682    0.277035  
C -0.320423  2.90631   0.213247   1.1653     3.35444   -0.0509189 
C -1.14675   3.79132   0.914065   0.0858893 -0.57322   -0.00985104
C -0.855393  5.13145   1.09787    0.43471   -0.17372   -0.75318   
C  0.261747  5.689     0.498841   0.506374  -0.867969  -0.531199  
N  0.565949  7.08677   0.652422  -0.333565  -0.328472   1.23539   
O  0.9477    7.40881   1.75017    0.431841  -0.0275547  0.778081  
O  0.350184  7.86523  -0.219591  -0.180725   0.482528  -1.60055   
C  1.1459    4.84214  -0.202626  -0.850272   0.907351   0.651475  
C  0.85732   3.5213   -0.30442   -0.962487  -1.08311    0.0047077 
C -2.12325  -1.16639  -1.44168   -1.06652   -0.479849  -0.404282  
C -2.34673  -2.53047  -1.5239    -0.0341239 -0.644089   1.59703   
H -2.86345  -5.32317   1.63324    0.521375  -0.306856   1.17862   
H -3.67971  -6.00851   0.207812  -0.52595   -0.507662   0.803712  
H -4.20679  -4.49505   0.878312  -0.0210112  0.829232  -0.242877  
H -2.12133  -6.03584  -2.03286    0.0349948  0.295934   0.34369   
H -0.677333 -5.16992  -1.40224    0.115581   0.134276  -0.270346  
H -1.34531  -6.50365  -0.491583  -0.0889713 -0.0381521 -0.0962383 
H -1.15795  -3.39976   1.52434   -0.419382   0.542251  -0.0778196 
H -0.783159 -0.997708  1.65507   -0.0844657  0.382911   0.147244  
H -2.47431   1.45238  -0.649818   0.45752   -0.280642   0.016654  
H  0.423728  0.973335  0.279479  -0.122895  -0.277937  -0.0823424 
H -2.01651   3.4103    1.39964   -0.500162  -0.239806   0.132463  
H -1.5462    5.7406    1.61855   -0.400134   0.46401    0.470679  
H  2.03819   5.2192   -0.632655   0.511397   0.384364  -0.287038  
H  1.48179   2.89159  -0.890571   0.613321  -0.338292  -0.238698  
H -2.43498  -0.570311 -2.314      0.323346  -0.134519   0.560177  
H -2.89629  -2.921    -2.35381    0.278527  -0.332031  -0.457855  
36
Energy=-232.240827015 Properties=species:S:1:pos:R:3:forces:R:3
C -6.68626  -0.562359   1.55716    2.44079    -0.421196 -0.767941 
N -5.4955   -1.42241    1.7539    -1.25113    -1.14458   0.827661 
C -5.59219  -2.66287    2.5432    -0.481881    0.406911 -0.740089 
C -4.27394  -0.958995   1.3992     2.51721     1.02603  -0.965921 
C -3.78084   0.237231   1.98701   -0.674145   -1.1952    0.69168  
C -2.58827   0.795908   1.63527    0.324673    0.290493 -0.497485 
C -1.85063   0.280007   0.556456  -0.0442073  -0.464452 -0.479353 
C -0.687112  0.892968  -0.0492443  0.237543    0.871907  1.38305  
C  0.13411   0.32422   -0.927284  -0.787701   -1.54601   0.657863 
C  1.47178   0.666258  -1.23905    2.39981     2.1651   -2.00487  
C  2.69367   0.0389902 -0.973131  -0.974824   -0.363401 -0.0412862
C  3.90021   0.44807   -1.51308   -0.664264    0.809885  0.0741558
C  3.96094   1.5888    -2.29586   -0.847036   -0.474721 -0.0385887
N  5.23955   1.98576   -2.82398   -0.574147    1.48575   0.230933 
O  5.79732   2.90497   -2.27769    0.193543    0.304837  0.74375  
O  5.62321   1.49691   -3.83728    0.331821   -1.25042  -1.21588  
C  2.75797   2.25228   -2.61772    1.51935    -0.481417  0.170722 
C  1.58787   1.78069   -2.121     -0.422619   -0.515457  1.19357  
C -2.23875  -0.957165   0.0484171 -0.868499   -0.624041 -0.608158 
C -3.42247  -1.57211    0.419975  -0.89613     1.12524   0.828166 
H -7.54028  -1.17292    1.4721    -0.910475   -0.638166 -0.140729 
H -6.40572  -0.11156    0.603704  -0.70424     0.249162 -0.192369 
H -6.8567    0.240246   2.24407    0.0941021   0.282528  0.891769 
H -4.63794  -3.10365    2.88875   -0.415266    0.69547  -0.388498 
H -6.22849  -2.42686    3.38346   -0.0472758  -0.144843  0.575639 
H -6.12297  -3.40729    1.94056    0.0790726  -0.243389  0.0256261
H -4.32965   0.570951   2.87862    0.230145    0.210282 -0.601279 
H -2.25131   1.64448    2.20375    0.216198    0.316458 -0.175872 
H -0.419065  1.84799    0.424065   0.203285   -0.339735 -0.228    
H -0.147825 -0.588701  -1.44159   -0.120136   -0.185836  0.239259 
H  2.70024  -0.847681  -0.380496  -0.0478015  -0.407595  0.429656 
H  4.78485  -0.0646012 -1.24109    0.627128   -0.412358  0.0880035
H  2.75439   3.09902   -3.25513    0.159453    0.569154 -0.402329 
H  0.687514  2.31622   -2.30167   -0.513512    0.316663 -0.379332 
H -1.68714  -1.42773   -0.780872  -0.331762    0.313004  0.619712 
H -3.7963   -2.38403   -0.166823   0.00292384 -0.586052  0.196764 
36
Energy=-232.585113075 Properties=species:S:1:pos:R:3:forces:R:3
C -3.60002    3.84697   3.5485   -1.29299     1.8771    -2.27691  
N -3.75797    3.64462   2.08622  -0.0250053   1.02038    0.595861 
C -4.76314    4.35222   1.27483   0.52061    -0.120276   1.08825  
C -3.04622    2.62493   1.55103   1.81443    -2.01284   -1.4629   
C -3.25479    1.30117   2.02407  -1.04804     1.12877   -0.369819 
C -2.53364    0.234635  1.5763    0.765487   -0.269137   0.0637299
C -1.43829    0.425554  0.717299 -0.19692     0.683605  -0.613003 
C -0.465989  -0.552769  0.276307 -0.457921   -1.2439     1.20178  
C -0.296507  -0.901892 -0.995787 -0.22558     1.24223   -0.769679 
C  0.448711  -1.95862  -1.53726   1.38723    -2.31508   -0.979225 
C  1.07457   -2.94793  -0.771259 -0.257076   -0.240217   0.0380887
C  1.70914   -4.05172  -1.31312   0.18536     0.870276  -0.371592 
C  1.83063   -4.17967  -2.68664  -0.086013    0.680814  -0.204449 
N  2.53939   -5.29812  -3.25136  -1.55831    -0.0941672  0.0333789
O  1.90733   -5.93933  -4.05375  -0.51196    -0.232936  -1.01642  
O  3.61069   -5.62343  -2.85206   1.52848     0.186558   0.845903 
C  1.20058   -3.2248   -3.5126    0.473745   -1.00813    0.763914 
C  0.532449  -2.19254  -2.94137  -0.216082    1.12076    1.14477  
C -1.28961    1.68351   0.138694  0.272749    1.01994    0.0347003
C -2.03878    2.77666   0.540168 -0.801001   -0.436523   1.4563   
H -4.15404    3.15016   4.11143  -0.660619   -0.82703    0.73212  
H -4.04757    4.84208   3.56933  -0.119527    0.102104   1.05819  
H -2.60543    3.94364   3.93128   0.727521   -0.293472  -0.364859 
H -4.40212    5.27024   0.773638  0.0820625  -0.396757   0.221739 
H -5.14036    3.64621   0.549663  0.00507797 -0.0482606 -0.359963 
H -5.60134    4.61717   1.92773   0.101005    0.092989  -0.0733731
H -4.16443    1.16642   2.62568   0.661139   -0.134758  -0.0308257
H -2.82886   -0.741853  1.91704   0.275232   -0.291863   0.0434971
H  0.0084855 -1.13374   1.0796   -0.230258    0.109655  -0.347567 
H -0.713895  -0.301325 -1.79737  -0.474826    0.227118   0.269235 
H  1.00452   -2.89874   0.291811  0.0438677   0.0637987  0.497997 
H  2.18172   -4.74197  -0.665339  0.29673    -0.610639   0.392801 
H  1.22603   -3.31357  -4.56841   0.150294   -0.164396  -0.656827 
H  0.11623   -1.43233  -3.55693  -0.398126    0.338453  -0.558158 
H -0.465867   1.89112  -0.562567 -0.437926   -0.351238   0.375674 
H -1.72733    3.75808   0.251879 -0.292828    0.327063  -0.40236  
36
Energy=-232.406457144 Properties=species:S:1:pos:R:3:forces:R:3
C  3.3022     2.46104   -2.12176   -2.53661   -0.138702   1.10934    
N  1.92893    2.77915   -2.57616    2.488      1.59944   -1.24817    
C  1.74258    3.90858   -3.50259   -0.139461  -0.569913   0.389295   
C  0.869278   2.16028   -2.0044    -2.21468   -1.4422     0.959595   
C  0.642735   2.30523   -0.608944   0.483424   1.14479   -1.07327    
C -0.366545   1.66448    0.0459221 -0.0124047 -0.60891    0.0170763  
C -1.15095    0.706281  -0.617909   0.108393   1.29206   -0.081645   
C -2.17008   -0.0673557  0.0434351 -0.854185  -0.379818  -0.155608   
C -1.99303   -0.82822    1.11981    1.5022     0.741427  -1.13284    
C -2.89297   -1.77083    1.65552   -2.61675   -1.67933    2.41564    
C -3.19105   -3.07854    1.25772    0.668195   0.602294  -0.146493   
C -4.02937   -3.92346    1.96338   -0.339073   0.96908    0.158589   
C -4.69971   -3.46187    3.08377    0.894406   0.43997   -0.116371   
N -5.56681   -4.37025    3.78632   -1.00464    1.11833   -0.128966   
O -6.70084   -4.47141    3.38853   -0.405951  -0.102425  -0.737724   
O -5.17799   -4.87546    4.78958    1.06957   -0.737543   1.19757    
C -4.42325   -2.15816    3.54727   -0.415985  -1.50448   -0.213746   
C -3.54494   -1.38419    2.86329    0.536705   0.26435   -1.32361    
C -1.03985    0.636514  -2.00432    0.259772  -0.51952   -0.599604   
C -0.0533436  1.31162   -2.70321    1.24621    0.544406   1.19463    
H  3.82281    1.96892   -2.89387    0.687483  -0.601028  -0.871056   
H  3.06873    1.79253   -1.29135    0.682357  -0.347113   0.000244794
H  3.88288    3.26572   -1.72128    0.115907   0.840051  -0.00207454 
H  2.67211    4.44908   -3.76357   -0.424798  -0.645922   0.334676   
H  1.27872    3.49997   -4.3883    -0.0440273  0.140516  -0.649882   
H  1.03279    4.6222    -3.07132    0.111261   0.0968581  0.0666596  
H  1.21021    3.11727   -0.133448  -0.124822  -0.629894   0.0514473  
H -0.522221   1.91244    1.08085   -0.15665   -0.269326   0.236921   
H -3.14456   -0.0414061 -0.46415    0.35235   -0.366172   0.185568   
H -1.05219   -0.816326   1.66028    0.219507   0.175987  -0.164758   
H -2.69592   -3.4838     0.404453   0.211004  -0.107133  -0.53272    
H -4.22439   -4.8905     1.58105   -0.0732326 -0.736485  -0.177667   
H -4.87609   -1.7842     4.42952   -0.406306   0.12949    0.565943   
H -3.38593   -0.377785   3.16649    0.15269    0.561429   0.426729   
H -1.64524   -0.0763607 -2.58633    0.143895   0.395248   0.502637   
H  0.147628   1.03986   -3.71763   -0.163757   0.330194  -0.456364   
36
Energy=-232.68826465 Properties=species:S:1:pos:R:3:forces:R:3
C -4.56175  -3.70607  -2.13647   1.68784   -2.14468    1.42446   
N -3.09094  -3.88467  -2.1717   -0.427537  -1.03737   -1.98417   
C -2.47027  -5.12294  -2.67354  -0.518391   1.06489   -0.213796  
C -2.32781  -2.94147  -1.57106   1.74184    2.28839    1.09007   
C -2.45532  -2.72358  -0.17253   0.0262101 -1.4718    -0.884678  
C -1.76535  -1.75216   0.48954  -0.0249785  0.606426  -0.109943  
C -0.993216 -0.81728  -0.22033  -0.253436  -1.15309   -0.00747164
C -0.341654  0.296434  0.421297  1.24095    0.174691   0.0678043 
C -0.913645  1.42317   0.836168 -1.30212   -0.727366   0.0350396 
C -0.310715  2.5673    1.37655   1.2346     2.55404    0.908262  
C  1.06006   2.84251   1.32734   0.0280716  0.100324  -0.212057  
C  1.62201   4.02595   1.77268  -0.652994  -0.379055   0.323986  
C  0.832211  4.98297   2.38753  -1.00033    0.13755   -0.227968  
N  1.40276   6.21585   2.85973   0.820057  -1.09444   -0.67694   
O  2.39461   6.59404   2.28729   0.698466   0.220687  -0.693787  
O  0.955763  6.75546   3.81992  -1.28257    0.599203   1.29399   
C -0.56171   4.77226   2.44689   1.25578    0.131541   0.0162598 
C -1.08083   3.62699   1.93979   0.0259641 -1.567     -0.289525  
C -0.746436 -1.07979  -1.56552  -0.132033   0.367639  -0.731615  
C -1.39783  -2.08866  -2.25492  -1.39511   -0.525625   1.06189   
H -4.83943  -2.69871  -2.00419  -0.0312852  1.02138    0.135195  
H -4.77717  -4.3118   -1.25462  -1.22286    0.190672   0.315883  
H -5.09358  -4.14519  -2.95464   0.135092  -0.151343  -0.756866  
H -2.17522  -5.86353  -1.90623  -0.289607   0.463149  -0.0428212 
H -3.19518  -5.54709  -3.35267  -0.115595  -0.450204  -0.110021  
H -1.58783  -4.86613  -3.26885   0.0220677 -0.0173676  0.202288  
H -2.9942   -3.51401   0.368174  0.0219848  0.669991  -0.0916476 
H -1.84984  -1.72685   1.56146   0.029547   0.368547   0.181358  
H  0.748874  0.172935  0.479869 -0.30563    0.274311  -0.0349328 
H -1.9933    1.53161   0.83505  -0.139583  -0.391398  -0.286565  
H  1.71081   2.14003   0.857777  0.319986  -0.387365  -0.13351   
H  2.67207   4.14607   1.72449   0.732851   0.253314  -0.0995688 
H -1.20762   5.50216   2.86322  -0.268781   0.550571   0.343554  
H -2.12034   3.43077   2.04461  -0.762971   0.106348  -0.056707  
H -0.12811  -0.398939 -2.17177  -0.218176  -0.275984   0.55008   
H -1.36557  -2.09659  -3.32365   0.322699  -0.369575  -0.305532  
36
Energy=-232.087211616 Properties=species:S:1:pos:R:3:forces:R:3
C  2.98582    3.57869    0.0424375  1.78971   -0.870595    2.52271  
N  3.002      2.35505    0.883028   0.483      0.866882    0.217732 
C  4.16674    1.96015    1.69372   -0.925762   0.491246   -0.337806 
C  1.97751    1.49169    0.688587  -2.50254   -2.13549    -0.216841 
C  1.77447    0.924183  -0.598398   1.42138    0.210011    0.883385 
C  0.730229   0.0958883 -0.883964  -0.569569  -0.0262744   0.123589 
C -0.285991  -0.121189   0.0617026  1.16602    0.544779    0.0670027
C -1.485     -0.862733  -0.243988  -1.18389   -1.43693    -0.0153493
C -2.70246   -0.380413  -0.476334   1.21327    1.89576    -0.0196081
C -4.00976   -0.899743  -0.651696  -2.16034   -3.55379     0.127233 
C -4.48877   -1.37705   -1.87641    0.343452  -0.00151935  0.155655 
C -5.62548   -2.15543   -2.00548   -0.222869   0.908881    0.637958 
C -6.41087   -2.42872   -0.898154   0.784412  -0.0791764   0.362378 
N -7.58392   -3.24519   -1.06192   -0.349439   1.29488     0.083647 
O -8.42879   -2.85589   -1.82947   -0.0752259  0.340654   -0.866719 
O -7.72558   -4.19322   -0.358976   0.262135  -1.4674      1.12507  
C -5.96784   -1.99303    0.368668  -0.627934  -0.539787   -1.26975  
C -4.81332   -1.28809    0.460396   1.13461    1.24612    -0.624213 
C -0.0522571  0.312614   1.36421   -0.514127   0.620263    0.375748 
C  1.02481    1.11766    1.69471    0.803874   0.652584   -1.59032  
H  3.30888    3.39244   -0.942611   0.413574  -0.126936   -1.22634  
H  3.7326     4.12064    0.625198   0.232747   0.794524   -0.683749 
H  2.09514    4.17176    0.0472117 -0.809513  -0.309724    0.212699 
H  5.07313    1.68184    1.12339   -0.460351   0.17767    -0.0338891
H  4.36619    2.80508    2.33632    0.539604   0.260346    0.300671 
H  3.89226    1.12292    2.34392   -0.0904021  0.104584   -0.348798 
H  2.62073    1.03938   -1.28984   -0.666628   0.0884563   0.0462681
H  0.713871  -0.364531  -1.85584   -0.375541  -0.0653925  -0.190273 
H -1.32209   -1.94711   -0.169663  -0.376644   0.191625   -0.0844095
H -2.86262    0.684708  -0.607823   0.816486   0.636263    0.248215 
H -3.91692   -1.19893   -2.75885    0.332133   0.161235   -0.419368 
H -5.93601   -2.45489   -2.97154   -0.224892  -0.363217   -0.646224 
H -6.51271   -2.22471    1.24771   -0.467919  -0.203       0.474339 
H -4.51094   -0.896882   1.40145    0.226147  -0.0129897   0.720501 
H -0.798654   0.150943   2.15805    0.290519  -0.117284   -0.570814 
H  1.02986    1.62314    2.63691    0.350503  -0.177264    0.459669 
36
Energy=-234.097028109 Properties=species:S:1:pos:R:3:forces:R:3
C  5.98938   0.229342  -3.03739    0.131423   -0.0611573  -0.20736   
N  5.05099  -0.855192  -2.91718    0.323229   -0.166765   -0.0506703 
C  5.40351  -2.13626   -3.49003   -0.394445   -0.0486168   0.125082  
C  3.94859  -0.706521  -2.12625   -0.283483   -0.147528   -0.0432217 
C  3.93586   0.196139  -1.05192   -0.126422   -0.197292    0.0736428 
C  2.81265   0.35692   -0.281786  -0.131997    0.120096    0.0863423 
C  1.63026  -0.354669  -0.519275   0.0230993   0.00484954  0.14395   
C  0.423361 -0.224664   0.259887   0.127751    0.212811    0.0295233 
C  0.165367  0.693716   1.21619    0.177932   -0.135267   -0.2653    
C -1.06419   0.813478   1.95421   -0.0353646  -0.0414044   0.0196163 
C -2.18548  -0.0118657  1.74667    0.0921737   0.0232223  -0.0586954 
C -3.3464    0.175964   2.46031    0.0834322   0.056339   -0.1359    
C -3.41893   1.1815     3.42073    0.232237    0.245739    0.0531954 
N -4.62833   1.37616    4.15387    0.0147678   0.0987248   0.315498  
O -5.57513   0.652419   3.91219   -0.0190936  -0.111882   -0.170294  
O -4.65208   2.24735    5.00789    0.133575   -0.00675793 -0.149814  
C -2.30975   2.00515    3.65964   -0.247172   -0.0685943   0.0987336 
C -1.15889   1.81999    2.92832   -0.348731   -0.039785    0.133118  
C  1.65843  -1.25718   -1.58662   -0.307575   -0.118527   -0.195185  
C  2.76427  -1.42509   -2.38287    0.0406816   0.0982466  -0.00129172
H  6.27174   0.372259  -4.0842    -0.0145926  -0.149466   -0.052232  
H  6.91465   0.0978766 -2.46354   -0.084857   -0.14966     0.0792136 
H  5.49583   1.13432   -2.71039    0.0297781   0.234477    0.00961052
H  4.87588  -2.93617   -2.96036    0.00933531  0.156246   -0.0563845 
H  5.14877  -2.20959   -4.54949   -0.0261655   0.11233    -0.117056  
H  6.46521  -2.33368   -3.38491    0.243206    0.166185    0.0526078 
H  4.8295    0.724197  -0.765776   0.0495762   0.0644321  -0.0680774 
H  2.8621    1.05661    0.531588  -0.0363364   0.0991382   0.210004  
H -0.350621 -0.931561   0.0149927 -0.0611336  -0.181888   -0.105841  
H  0.932394  1.42398    1.43791   -0.0844131   0.0228952   0.132992  
H -2.14925  -0.801367   1.00584   -0.00909128  0.136096    0.116968  
H -4.21805  -0.424825   2.26351   -0.065814   -0.0961901   0.0662309 
H -2.38007   2.77697    4.4212    -0.00903785 -0.16445    -0.181989  
H -0.321619  2.4666     3.11264    0.203502    0.0810797  -0.0160255 
H  0.746999 -1.79812   -1.82496    0.158845    0.00155514  0.0148972 
H  2.67691  -2.065     -3.25018    0.21118    -0.0492303   0.114112  
36
Energy=-232.941760734 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00006   0.0123413  0.617519  0.479522    0.554308    0.340839 
N  5.87317   0.0761327  1.51091  -0.345591    0.318151   -0.27372  
C  6.06629   0.423315   2.90241   0.517137   -0.136194   -0.225191 
C  4.61704  -0.0237552  0.986402 -0.585615   -0.181187    0.0156519
C  4.3466    0.348062  -0.339406 -0.16913    -0.0730323   0.413546 
C  3.08619   0.216655  -0.863472 -0.930721   -0.255317   -0.237307 
C  2.01278  -0.291175  -0.121376  0.293768    0.820016    1.72322  
C  0.59425  -0.376402  -0.44393  -1.04193     0.146947   -1.62614  
C -0.483901  0.377378  -0.137476  1.05959     1.68214     0.68156  
C -1.8378    0.42574   -0.669293  0.0484751  -1.866      -0.471073 
C -2.81326   1.44058   -0.680976  1.0283     -0.0744675   0.466177 
C -4.07267   1.20825   -1.18317  -0.14924    -0.377918    0.0386401
C -4.39327  -0.0400203 -1.71024   0.648518   -0.0870931   0.0786544
N -5.70065  -0.270557  -2.23545  -0.911144   -0.32407    -0.0619194
O -5.81033  -0.684446  -3.37356   0.361713    0.009131    0.164665 
O -6.65421  -0.0685042 -1.50143   0.437896    0.220712   -0.0650988
C -3.43368  -1.0621    -1.72736  -0.498028    0.111782   -0.377065 
C -2.18215  -0.824572  -1.20695  -0.964892    0.0326978  -0.395389 
C  2.29289  -0.649618   1.2006    0.00192931 -0.159717    0.170993 
C  3.54913  -0.543325   1.74431   0.345432   -0.0840003  -0.104456 
H  7.62298   0.899636   0.761238  0.154833    0.116838   -0.109867 
H  6.75336  -0.0453697 -0.449491 -0.130198   -0.148129    0.597792 
H  7.59661  -0.847624   0.889729  0.333883   -0.411443   -0.0381767
H  7.04255   0.904807   3.02021  -0.10693     0.00533249 -0.0811177
H  5.30664   1.1033     3.29391  -0.0870131  -0.0603384  -0.325119 
H  6.07466  -0.465667   3.5244   -0.0141386  -0.302229    0.252679 
H  5.10481   0.812543  -0.94661  -0.0256883  -0.0369482  -0.0588264
H  2.9354    0.523379  -1.8817   -0.197287    0.103723   -0.255949 
H  0.469426 -1.17127   -1.15901  -0.350445   -0.269042   -0.531036 
H -0.349119  1.1965     0.556532  0.485025    0.224853    0.234329 
H -2.58368   2.41945   -0.277787  0.0725075  -0.0959396  -0.010799 
H -4.83121   1.97153   -1.14465  -0.0134343   0.110939   -0.0575102
H -3.6974   -2.02624   -2.1534    0.0365905   0.185499    0.0994749
H -1.46133  -1.62049   -1.21466  -0.0234195  -0.0848338   0.0528766
H  1.49366  -1.08397    1.79448   0.116265    0.150456   -0.0121796
H  3.71006  -0.935326   2.73919   0.12346     0.234368   -0.0131543
36
Energy=-233.599792834 Properties=species:S:1:pos:R:3:forces:R:3
C  4.27831  -2.16435   -4.27858  -0.245015   -0.000245391 -0.224972 
N  4.70861  -1.46557   -3.09613   0.994812   -0.253278    -0.285025 
C  6.09119  -1.04395   -3.02987   0.0321017  -0.235027     0.620731 
C  3.79393  -1.07066   -2.16319  -0.00353619  0.0375262    0.280155 
C  2.45589  -0.826729  -2.5086    0.141686    0.100184     0.221961 
C  1.54004  -0.457574  -1.55704  -0.158578    0.18292      0.174567 
C  1.8781   -0.308163  -0.206408  0.0756632   0.330945    -0.276943 
C  0.972062  0.135762   0.826158 -0.495701   -0.155256    -0.0467977
C -0.219075  0.75335    0.670327  0.557156   -0.169344    -0.327004 
C -1.12766   1.12804    1.72192  -0.145785   -0.0316826    0.339388 
C -0.776819  1.13448    3.08516   0.0742856  -0.126335    -0.352102 
C -1.70389   1.43876    4.05482  -0.360498   -0.0587109    0.0346774
C -3.00772   1.76774    3.69349   0.293865   -0.106117    -0.870004 
N -3.97242   2.08184    4.6979   -0.646701    0.457379     0.956668 
O -4.49989   1.16361    5.29561   0.254095   -0.0111634   -0.279194 
O -4.2056    3.25614    4.93355   0.219751   -0.402153    -0.407493 
C -3.37767   1.78675    2.34126  -0.121478    0.178376     0.608802 
C -2.44719   1.46414    1.38015   0.129797    0.0681158    0.245008 
C  3.21582  -0.545253   0.123504  0.0259813  -0.304306     0.372381 
C  4.14867  -0.931606  -0.806863 -0.174385   -0.0705143   -0.0772983
H  3.95468  -3.17906   -4.03038   0.0282338  -0.0933567    0.0855004
H  5.03326  -2.24563   -5.06987  -0.0249636   0.283517     0.458393 
H  3.41677  -1.63673   -4.66441  -0.146527   -0.0461948   -0.611922 
H  6.38943  -0.937393  -1.98178   0.0611815  -0.0417374   -0.240501 
H  6.77178  -1.75545   -3.5024   -0.256473   -0.0883807    0.0304095
H  6.23596  -0.0769005 -3.50007  -0.0288145   0.317111    -0.264452 
H  2.1394   -0.851991  -3.53745  -0.0891124  -0.132738     0.0273481
H  0.531554 -0.27715   -1.87952  -0.251903    0.0488811    0.0153667
H  1.27692  -0.131734   1.82327   0.189423    0.0741519    0.219946 
H -0.538712  0.991914  -0.335505 -0.0945667   0.0100215    0.0080574
H  0.232694  0.883648   3.38751  -0.148328    0.0701653   -0.0732752
H -1.44479   1.39382    5.099     0.0782596   0.0767277    0.0955362
H -4.39618   2.05743    2.07672   0.22345    -0.0848824    0.0105373
H -2.74791   1.47       0.349303  0.0102289  -0.0250212   -0.210993 
H  3.5062   -0.477119   1.1681    0.0351224   0.0450365   -0.146297 
H  5.13811  -1.19525   -0.459226 -0.0327269   0.155388    -0.111159 
36
Energy=-233.140012539 Properties=species:S:1:pos:R:3:forces:R:3
C  3.83942    3.19942    4.19192  -0.397004   -0.101393    0.581422 
N  3.76114    1.82123    3.78305   0.197482   -0.225226   -0.225264 
C  4.39729    0.799816   4.58676   0.0641442   0.293474    0.132342 
C  2.96662    1.48349    2.72587  -0.0846736  -0.201623   -0.420489 
C  1.84191    2.2492     2.38253   0.12737    -0.424814   -0.112404 
C  1.06753    1.91559    1.30107  -0.487578   -0.278964   -0.915326 
C  1.34973    0.812331   0.486218  1.16923    -1.93707     0.0629985
C  0.675146   0.198219  -0.657361 -1.47409     1.19477    -0.264655 
C  0.629682  -1.02384   -1.23096   0.279353    0.899144    2.26113  
C -0.268611  -1.45893   -2.27621  -0.315808    0.210245   -1.32602  
C -1.65485   -1.69042   -2.19686   0.652487    0.236783    0.498416 
C -2.37438   -2.0751    -3.30439   0.0851704  -0.108434   -0.233938 
C -1.73661   -2.22082   -4.53352   0.474221    0.202378    0.132089 
N -2.48432   -2.61323   -5.6847   -0.481778   -0.277609   -0.244269 
O -1.89197   -3.13081   -6.61199   0.204068    0.163545    0.0972474
O -3.69249   -2.44265   -5.67339   0.282675    0.0674362   0.195825 
C -0.360081  -1.97809   -4.64309  -0.384312   -0.238508   -0.278648 
C  0.353646  -1.61034   -3.52554  -0.404539   -0.257953   -0.13911  
C  2.4674     0.0524179  0.843834  0.680103   -0.00681187  0.424175 
C  3.26833    0.37411    1.91159   0.0656835   0.132512   -0.0158515
H  2.83967    3.64238    4.17609   0.203509    0.121405    0.133553 
H  4.49303    3.84445    3.59239   0.0649588  -0.411232   -0.134763 
H  4.17927    3.20773    5.21853   0.195674    0.199491    0.275476 
H  3.99865    0.836377   5.60586  -0.0883196  -0.0331956   0.0675179
H  4.24768   -0.211784   4.20334  -0.163587    0.357357   -0.0812871
H  5.46518    0.97802    4.658     0.350116    0.0318683  -0.0493544
H  1.52272    3.06826    3.0043   -0.00753448  0.0633204  -0.137059 
H  0.214874   2.53339    1.08915  -0.310504    0.0933729  -0.146207 
H  0.0484079  0.972491  -1.06532  -0.706951    0.0054181  -0.66306  
H  1.2356    -1.80944   -0.799128  0.131348   -0.171029   -0.103327 
H -2.17071   -1.58051   -1.25068   0.156765    0.0227313  -0.0400266
H -3.42477   -2.29968   -3.22895  -0.113228    0.062271   -0.0272463
H  0.118941  -2.08498   -5.61249  -0.120289    0.0167808   0.192277 
H  1.40961   -1.44044   -3.62136   0.187313    0.0874128   0.067165 
H  2.73968   -0.788045   0.211674  0.0453217   0.173334    0.24585  
H  4.17149   -0.200649   2.06421  -0.0767972   0.0388141   0.190821 
36
Energy=-233.430825784 Properties=species:S:1:pos:R:3:forces:R:3
C -2.68947   1.76287     -3.77167  -0.598143   0.0560588  -0.126975  
N -2.75529   1.78278     -2.33406  -0.306775  -0.310205    0.232023  
C -4.01534   2.05495     -1.67662  -0.115546   0.00622711 -0.374618  
C -1.67192   1.36436     -1.61698   0.26905    0.0110057   0.335458  
C -0.743291  0.460643    -2.15559  -0.0888759  0.0657541   0.203927  
C  0.356274  0.0694352   -1.43555   0.18407   -0.134496    0.196248  
C  0.616115  0.542868    -0.143599 -0.339528  -0.337811   -0.133526  
C  1.72415   0.122282     0.680519  1.18576   -0.332067   -0.0578736 
C  2.5246   -0.950919     0.501557 -0.724336  -0.951121   -1.10065   
C  3.70616  -1.45082      1.18534   0.193013   1.24638     1.19648   
C  3.98791  -2.74993      1.64847  -0.634371   0.402654   -0.608341  
C  5.08404  -2.99809      2.44171   0.220577   0.27341     0.189875  
C  5.94761  -1.96003      2.78143  -0.514046   0.370771   -0.539623  
N  7.08531  -2.22868      3.601     0.762198  -0.00160164  0.88587   
O  8.1927   -2.18033      3.10101  -0.37135    0.0999336  -0.191564  
O  6.89353  -2.46842      4.78194  -0.224076  -0.0554259  -0.474292  
C  5.69952  -0.660428     2.3175    0.607401  -0.414756    0.19957   
C  4.59087  -0.41964      1.53873   0.393948  -0.31456     0.394286  
C -0.320892  1.43556      0.385238  0.275685   0.30237     0.216553  
C -1.42105   1.85564     -0.320637  0.0205617  0.0120666  -0.188279  
H -3.6307    2.13118     -4.18927   0.0707943 -0.0503886   0.1226    
H -2.5009    0.775356    -4.20981  -0.0772946  0.0497411   0.158986  
H -1.90977   2.44363     -4.08491   0.357374   0.121707   -0.235139  
H -4.83447   1.66578     -2.29012   0.0605658 -0.0679164   0.0604871 
H -4.09662   1.60693     -0.683941  0.289403  -0.0738048  -0.180844  
H -4.17429   3.12364     -1.57736  -0.056179   0.397998    0.0913856 
H -0.914935  0.000261119 -3.11367   0.0553521  0.136249   -0.0923873 
H  1.02996  -0.629566    -1.89505   0.210792  -0.156609   -0.0272412 
H  1.95642   0.7984       1.48528  -0.0684253  0.0454808   0.406224  
H  2.30904  -1.61147     -0.327894 -0.524076  -0.13169    -0.214392  
H  3.33006  -3.57204      1.39386  -0.0220432  0.135427    0.00422861
H  5.26839  -3.98334      2.8351    0.0178123 -0.118126   -0.049501  
H  6.39049   0.13519      2.58242  -0.153274  -0.14385    -0.0563032 
H  4.40604   0.582922     1.20135  -0.0954711  0.12126    -0.0717652 
H -0.131734  1.85397      1.36976  -0.104452  -0.0748341  -0.0846399 
H -2.04465   2.62421      0.114974 -0.156096  -0.185224   -0.0862434 
36
Energy=-233.45652631 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62974   0.989458  -1.43115    0.247224    0.526457     0.441788  
N  6.09717   0.0965896 -0.435243   0.166613   -0.302091    -0.124682  
C  7.00517  -0.535827   0.497043  -0.379941   -0.294228    -0.0536267 
C  4.74339  -0.0151342 -0.302032  -0.325263   -0.290647     0.101051  
C  3.88461   1.03678   -0.655761   0.0241394  -0.192439     0.145381  
C  2.52451   0.902181  -0.543733  -0.29734     0.00226131   0.13102   
C  1.92111  -0.273801  -0.0813601  0.217767    0.356426     0.482321  
C  0.501859 -0.450479   0.11577   -0.855462    0.274553    -0.269481  
C -0.446377  0.507661   0.20134    0.502545    1.48877     -1.14129   
C -1.89893   0.439264   0.176729  -0.0257365  -1.5047       0.774949  
C -2.87249   1.26469   -0.416908   1.03393     0.112753     0.169854  
C -4.21435   1.01324   -0.248064  -0.12889    -0.307013     0.132149  
C -4.62859  -0.0841214  0.502236   0.616921   -0.200695     0.0569026 
N -6.02053  -0.349593   0.676212  -0.873735    0.0818956   -0.0826562 
O -6.45418  -0.435257   1.80901    0.342972   -0.159822     0.0118391 
O -6.72094  -0.44667   -0.318219   0.445515    0.138999     0.109366  
C -3.6786   -0.932421   1.08846   -0.561374    0.0852112    0.0531998 
C -2.33892  -0.662259   0.927723  -0.929907   -0.115552    -0.100678  
C  2.78754  -1.3111     0.276234  -0.186935   -0.398492    -0.184107  
C  4.15154  -1.20787    0.158305  -0.0237046   0.102653    -0.150231  
H  6.28206   2.00634   -1.22862    0.15133     0.161872    -0.127442  
H  6.37529   0.757561  -2.47239   -0.140697   -0.328305     0.30896   
H  7.70559   0.988951  -1.32132    0.279866   -0.000988496 -0.15588   
H  6.43423  -1.03415    1.28729    0.0576525   0.124908    -0.196541  
H  7.64421  -1.28311    0.0217201  0.00775344 -0.0365207   -0.151169  
H  7.64477   0.19472    0.981232   0.148595    0.311192     0.00997605
H  4.27911   1.99422   -0.950714   0.0134868  -0.0460127   -0.171635  
H  1.91599   1.74222   -0.822372  -0.221695    0.134778    -0.0454825 
H  0.18423  -1.47897    0.122101  -0.0680535  -0.304526     0.0499128 
H -0.127985  1.54102    0.161733   0.397425    0.199223    -0.0942032 
H -2.57151   2.12226   -1.00634    0.0646783  -0.0722029    0.0795157 
H -4.95585   1.67535   -0.66189   -0.0371482   0.0133374   -0.139694  
H -4.01964  -1.7909     1.66059    0.0633566   0.193915    -0.0788371 
H -1.62259  -1.31286    1.39324    0.0933264  -0.0344529    0.0637001 
H  2.35374  -2.25224    0.60213    0.102256    0.107562     0.0396142 
H  4.74951  -2.08657    0.357484   0.0785289   0.171927     0.10614   
36
Energy=-233.388583834 Properties=species:S:1:pos:R:3:forces:R:3
C -1.15025   1.34712   -5.10205   0.0204018   -0.569227  -0.167505  
N -1.72326   1.03746   -3.81815  -0.144675     0.20248    0.231464  
C -3.14034   0.76051   -3.72256   0.104047     0.100039  -0.310946  
C -0.904322  0.866366  -2.73972   0.210102     0.0991964  0.52196   
C  0.421757  0.432728  -2.89014  -0.341138     0.0180796  0.279817  
C  1.24327   0.291563  -1.80122   0.199284    -0.18489    0.642894  
C  0.816989  0.570438  -0.496878 -0.803403    -0.723684  -0.743063  
C  1.55622   0.335836   0.727172  1.31727     -0.367789   0.683358  
C  2.15089  -0.78772    1.1838   -1.16549      0.381196  -1.0769    
C  2.9471   -0.959919   2.37392   0.572147     0.499376   0.7629    
C  2.59407  -0.444452   3.63536  -0.081198     0.0726113 -0.559031  
C  3.45656  -0.530499   4.70354   0.247863    -0.197387   0.124157  
C  4.69256  -1.15362    4.55263  -0.14343     -0.191154  -0.597316  
N  5.58759  -1.24817    5.66089   0.301467     0.113593   0.787365  
O  6.74929  -0.930211   5.49362  -0.110597    -0.165007  -0.322859  
O  5.14106  -1.61235    6.73647  -0.162512     0.128949  -0.435517  
C  5.06035  -1.69173    3.31129   0.155238     0.144107   0.531992  
C  4.19739  -1.58524    2.24474  -0.227952    -0.0370265  0.236559  
C -0.508554  0.992989  -0.359262  0.160842     0.378641   0.305664  
C -1.34652   1.15803   -1.43427   0.153892     0.0958538 -0.258184  
H -0.10078   1.04028   -5.12255  -0.299853     0.227106  -0.133727  
H -1.18964   2.40019   -5.40571  -0.265794    -0.0067641  0.340834  
H -1.67538   0.748138  -5.83346  -0.142905    -0.0587427 -0.524574  
H -3.39577  -0.0691792 -4.38977   0.00199695  -0.113087  -0.0320723 
H -3.46475   0.493395  -2.71452   0.358246     0.0390099 -0.176511  
H -3.72111   1.61774   -4.04673  -0.170905     0.309192  -0.0536396 
H  0.796665  0.131491  -3.85348   0.122099     0.0462919  0.0360541 
H  2.24657  -0.0502317 -1.97489   0.287143    -0.107141   0.110196  
H  1.71981   1.25128    1.26932  -0.0423077    0.21736    0.512946  
H  2.01207  -1.70019    0.619085  0.102317    -0.0520855 -0.257058  
H  1.63635   0.0421789  3.77471   0.098546    -0.0445859 -0.138284  
H  3.20363  -0.0908706  5.65338  -0.0674587   -0.0533485  0.124922  
H  6.02362  -2.18508    3.2147   -0.195125     0.139838  -0.00606754
H  4.4976   -1.99023    1.29659  -0.0255595   -0.0519869 -0.21671   
H -0.862484  1.25603    0.633553 -0.0223097   -0.110838  -0.115709  
H -2.32439   1.58509   -1.25895  -0.000283991 -0.178176  -0.107412  
36
Energy=-233.199891366 Properties=species:S:1:pos:R:3:forces:R:3
C  6.58333  -2.26525     0.329891   0.39477     0.228009    -0.54186  
N  5.94857  -1.01353     0.650702   0.0908797  -0.0565716    0.307057 
C  6.76757   0.113785    1.04054   -0.38951     0.0562033    0.0631884
C  4.6071   -0.880604    0.436839  -0.460357    0.217686     0.167781 
C  3.94444  -1.63617    -0.542522   0.0779601   0.253366     0.249097 
C  2.59133  -1.51403    -0.728814  -1.01101     0.0816164    0.0587793
C  1.80259  -0.646027    0.0362125  0.626878    1.86418      0.467359 
C  0.395793 -0.260322   -0.0439634 -1.04047    -1.10555     -0.89395  
C -0.285257  0.904022   -0.114529   1.76716    -0.446522     0.662098 
C -1.70847   1.10491    -0.234243  -0.914792   -0.496235    -0.261274 
C -2.66568   0.417559    0.53573    0.607205    0.00314395  -0.200968 
C -4.01099   0.557163    0.284819  -0.311111    0.118972    -0.34741  
C -4.44612   1.40498    -0.730375   0.911702    0.158729    -0.0935484
N -5.84165   1.54943    -0.994501  -1.22845     0.197725     0.0231223
O -6.41544   0.642541   -1.56629    0.367877    0.0200102    0.111925 
O -6.40443   2.56211    -0.611551   0.554532   -0.250032    -0.157787 
C -3.51355   2.11527    -1.4995    -0.650767   -0.0261341    0.262895 
C -2.16945   1.95542    -1.25162   -0.0527136  -0.069427     0.342525 
C  2.47571   0.107611    1.00239    0.360253    0.148        0.305814 
C  3.82642  -0.00768365  1.22001    0.154981   -0.212131     0.0670728
H  6.63447  -2.37495    -0.756992   0.149499   -0.207023    -0.176211 
H  6.10015  -3.16582     0.727652  -0.171895    0.45475      0.155629 
H  7.5994   -2.2174      0.697041   0.230351   -0.151501     0.165186 
H  6.23534   1.04754     0.831654  -0.0117541  -0.19442      0.0279873
H  7.02331   0.102864    2.10224    0.00684173 -0.0920358    0.14169  
H  7.69144   0.142074    0.472296   0.165273   -0.154901    -0.171411 
H  4.49608  -2.27018    -1.21562    0.0208759  -0.122619     0.104524 
H  2.13813  -2.11198    -1.49736   -0.241664   -0.077075    -0.233186 
H -0.159104 -1.17784    -0.138687  -0.858636   -0.232476    -0.166067 
H  0.278294  1.82559    -0.0520589  0.179668    0.128492    -0.206492 
H -2.34843  -0.245211    1.33168    0.0700463   0.0915184   -0.123708 
H -4.73767  -0.00847404  0.842888  -0.0565399   0.000202882  0.133398 
H -3.87132   2.78159    -2.27965    0.126988   -0.153337     0.13994  
H -1.46602   2.49553    -1.85708    0.203515    0.0447508   -0.0843445
H  1.89026   0.76282     1.64121    0.15861    -0.0371262   -0.121541 
H  4.25772   0.531836    2.05202    0.173795    0.0177633   -0.177313 
36
Energy=-233.198089538 Properties=species:S:1:pos:R:3:forces:R:3
C  5.35916    0.327739   4.12887   0.603841    0.410783    0.195812 
N  4.42939    1.22643    3.49666   0.346255   -0.0147808  -0.151119 
C  4.51583    2.64597    3.76317  -0.0975372  -0.0800514  -0.20533  
C  3.59646    0.735767   2.5331   -0.441015    0.0541709  -0.176167 
C  3.93934   -0.395656   1.77714  -0.321295    0.316542   -0.0965476
C  3.08165   -0.895735   0.831189 -0.747459   -0.387247   -0.564811 
C  1.8323    -0.319864   0.569891 -0.847479    2.02729     0.108797 
C  0.790954  -0.588447  -0.420801  0.776762   -1.62357    -0.804672 
C -0.0629598  0.147433  -1.16499   1.90121     0.0927044   0.942129 
C -0.898624  -0.348713  -2.23084  -0.898647   -0.541746   -0.204573 
C -0.494988  -1.15662   -3.31062   0.269383    0.274427    0.615441 
C -1.40122   -1.58827   -4.25122  -0.2918      0.0234994  -0.0423166
C -2.74536   -1.24475   -4.13283   0.0448191   0.242555    0.519209 
N -3.68838   -1.69603   -5.10511  -0.211592   -0.328717   -0.619915 
O -4.53549   -0.915351  -5.49444   0.0245837   0.103629    0.343318 
O -3.58278   -2.83566   -5.52817   0.23715     0.257836    0.244786 
C -3.17612   -0.456542  -3.0563   -0.142454   -0.123055   -0.513139 
C -2.25873   -0.015676  -2.13022  -0.00358333 -0.0636834  -0.443857 
C  1.50614    0.811855   1.32314   0.11041     0.403388    0.547875 
C  2.33956    1.32276    2.28722   0.0882706  -0.0468146   0.176644 
H  6.2698     0.873901   4.39039   0.0445399  -0.0645353  -0.041261 
H  5.65794   -0.536329   3.52321  -0.220716    0.398073    0.202675 
H  4.91747   -0.0227803  5.05166  -0.0940967  -0.359521    0.425286 
H  4.64357    3.19277    2.82322  -0.0954814   0.00730876 -0.0357748
H  3.62865    3.0401     4.26348  -0.0489415  -0.0938689   0.0739405
H  5.37871    2.87224    4.3808    0.0545921  -0.155798    0.123617 
H  4.91188   -0.847716   1.87272  -0.0811808  -0.0949835  -0.0411659
H  3.39911   -1.75971    0.277692  0.00290948 -0.227837   -0.26457  
H  0.812258  -1.65296   -0.579145 -0.392547   -0.582867   -0.635183 
H -0.0595893  1.22072   -1.02776  -0.225828    0.105783    0.0571329
H  0.545592  -1.4371    -3.42001  -0.0803894   0.106084    0.106189 
H -1.08034   -2.16408   -5.10266   0.0116825  -0.129904   -0.0325762
H -4.23062   -0.208094  -2.97307   0.222966   -0.0479035  -0.0243235
H -2.60057    0.598187  -1.31817   0.0133794   0.0848174   0.19937  
H  0.528601   1.26206    1.17523   0.234865   -0.00492973  0.079597 
H  1.97527    2.13733    2.89804   0.254421    0.0629263  -0.0645175
36
Energy=-233.173326617 Properties=species:S:1:pos:R:3:forces:R:3
C  4.97609   2.85906   -3.47847  -0.193991  -0.254661  -0.207855   
N  3.92536   3.21494   -2.56112   0.0875798  0.522283   0.473546   
C  3.45362   4.58273   -2.53638   0.263554  -0.0272998 -0.269851   
C  3.2858    2.24422   -1.84585  -0.171618  -0.252141   0.436445   
C  3.19562   0.926447  -2.31966  -0.0522846  0.396898   0.160957   
C  2.57482  -0.0463092 -1.57878  -0.413192  -0.595137   0.759842   
C  2.00685   0.211399  -0.325072 -0.755018   1.72885   -0.307996   
C  1.1951   -0.631843   0.543735 -0.244055  -1.77103   -0.285884   
C -0.127341 -0.715809   0.805651  1.51711    0.575745  -1.27509    
C -0.766885 -1.77301    1.54666  -0.272114  -0.353032   0.92105    
C -0.389552 -3.12909    1.5321    0.201292   0.678369  -0.261875   
C -1.05928  -4.05998    2.29185  -0.373215  -0.0122507  0.228884   
C -2.11528  -3.66357    3.10823   0.346259   0.769567  -0.37802    
N -2.80231  -4.63784    3.89369  -0.91172   -0.714236   0.657451   
O -2.31258  -4.99084    4.94924   0.196556   0.225082  -0.382722   
O -3.87072  -5.05576    3.47805   0.461232   0.333137  -0.0786805  
C -2.49868  -2.31577    3.15486  -0.17457   -0.687073   0.215052   
C -1.83326  -1.3953     2.37798   0.0227771 -0.374009  -0.129432   
C  2.09531   1.5297     0.131893  0.0836382  0.182911   0.12507    
C  2.72547   2.51834   -0.582635  0.322806   0.0109331 -0.168602   
H  5.42529   1.90453   -3.19029  -0.0548164  0.180095   0.14701    
H  5.78954   3.58837   -3.57388  -0.419732   0.128843   0.300078   
H  4.5122    2.71802   -4.44513   0.164586  -0.0243026 -0.792543   
H  3.34399   4.94736   -3.56294  -0.0555156 -0.0480247 -0.0512398  
H  2.49258   4.70422   -2.03202   0.16438   -0.342925  -0.0877938  
H  4.17468   5.22861   -2.04634   0.239514   0.245709   0.214483   
H  3.54564   0.670497  -3.30521   0.135509   0.0048391  4.62123e-05
H  2.52931  -1.03588   -1.99384  -0.130575  -0.310852  -0.0248914  
H  1.84194  -1.38631    0.957386 -0.027401  -0.624285   0.458462   
H -0.780031  0.0244664  0.362069 -0.086237   0.105651   0.138139   
H  0.430668 -3.45807    0.905638 -0.0956089  0.131283   0.0227002  
H -0.800085 -5.10381    2.2399    0.110635  -0.077944   0.0317071  
H -3.31707  -2.02233    3.80659   0.169621  -0.0232688 -0.158395   
H -2.14611  -0.368669   2.4137    0.0138371  0.204347  -0.0268768  
H  1.70036   1.7583     1.11774  -0.0153891  0.032851  -0.182843   
H  2.84284   3.48816   -0.118926 -0.0538316  0.0350777 -0.220333   
36
Energy=-232.975015279 Properties=species:S:1:pos:R:3:forces:R:3
C  2.7956     4.13463   0.211065   0.388582   -0.185684 -0.835429  
N  2.48403    3.18579  -0.846033   2.90137     2.61568   0.0855305 
C  3.27936    3.12324  -2.04053   -0.336494   -0.24628  -0.718524  
C  1.43045    2.38065  -0.682888  -2.65998    -1.74917  -0.150552  
C  1.50281    1.2246    0.093612  -0.368726   -0.34256  -0.00822654
C  0.461411   0.319613  0.138146   0.519814   -0.699182  0.836778  
C -0.755092   0.542958 -0.484284   0.762136   -0.425483  0.188008  
C -1.83411   -0.386634 -0.414594  -0.751925   -1.08864   0.284996  
C -2.04811   -1.36184   0.510605  -0.182814    0.679689 -1.00796   
C -3.22788   -2.22269   0.600736   0.699198    0.62701   0.11061   
C -4.25842   -2.32999  -0.347142   0.525497   -0.23928  -0.0302744 
C -5.39159   -3.06102  -0.143153  -0.461607   -0.059703  0.90255   
C -5.59288   -3.64128   1.14069    0.0809882   0.483546 -1.45969   
N -6.82995   -4.24239   1.46      -0.755729    0.403609 -0.817815  
O -7.74002   -4.11005   0.652077   0.209766   -0.125407  0.0807587 
O -6.95136   -4.80101   2.51841    0.0553718  -0.478121  0.783487  
C -4.58975   -3.56817   2.06804    1.14163     0.291353  0.267264  
C -3.39395   -2.90242   1.78945   -1.18978    -0.608029  0.544409  
C -0.833548   1.70223  -1.23544   -0.853787    0.250212 -0.0618626 
C  0.181546   2.60061  -1.33036    0.941434    0.819241  0.125259  
H  1.95641    4.79456   0.360675  -0.184852    0.766156 -0.194035  
H  3.75549    4.66137   0.0793782 -0.649429   -0.153608 -0.341982  
H  2.87306    3.58606   1.09649    0.316523   -0.891019  1.8262    
H  2.53906    3.05192  -2.82306   -0.0835482   0.011856 -0.923589  
H  3.92706    3.98688  -2.27449   -0.444297   -0.312321  0.641493  
H  3.87949    2.19497  -2.12371    0.049454    0.284211  0.357034  
H  2.36832    0.958099  0.664627   0.509498    0.205851 -0.0242201 
H  0.630212  -0.627324  0.670211  -0.13856     0.499157 -0.148788  
H -2.54365   -0.284325 -1.20948   -0.454198    0.130593 -0.28653   
H -1.31667   -1.41591   1.29389   -0.0440022  -0.326327  0.364302  
H -4.08688   -1.9023   -1.29607   -0.00772985  0.511845 -0.838884  
H -6.17362   -3.09459  -0.894929   0.162853   -0.162461  0.220698  
H -4.71675   -3.99526   3.0379    -0.17492    -0.28735   0.358225  
H -2.6654    -2.87188   2.56496    0.4684      0.072937  0.266451  
H -1.78266    1.92783  -1.67513   -0.368157    0.183121 -0.346727  
H -0.0176074  3.55415  -1.83065    0.378016   -0.455439 -0.0489722 
36
Energy=-231.340523813 Properties=species:S:1:pos:R:3:forces:R:3
C -6.72025   1.42665   -0.288458  0.155533  -0.815035   0.38079  
N -6.09339   0.123943  -0.123176 -2.838      1.17622    0.31141  
C -6.84414  -1.07161    0.143602  0.216238  -0.33425   -0.116058 
C -4.75914   0.0967406 -0.185971  3.50905   -0.49512    0.504628 
C -4.08109   0.0962216 -1.40453   0.321446  -0.122801   0.150305 
C -2.71388  -0.0829619 -1.46878   0.651673  -0.0824771 -0.96784  
C -1.91274  -0.161557  -0.342205 -1.17908   -0.14535   -0.489567 
C -0.50344  -0.428732  -0.291736  2.97635    0.886166  -0.386967 
C  0.463297  0.514751  -0.124175  0.659876   0.992778   3.56583  
C  1.93353   0.492116   0.55266  -2.32254   -1.68166   -3.63046  
C  2.9414    1.46862    0.501343 -0.986348  -0.0229949  0.491704 
C  4.26858   1.17162    0.398897  0.410285  -0.956285  -0.121892 
C  4.63821  -0.189788   0.210728 -0.253188   1.91257    0.0466265
N  5.97681  -0.494706  -0.122055  0.141491  -1.47692    0.0656731
O  6.1794   -1.59867   -0.610631 -0.0444275  0.276595  -0.0675108
O  6.85077   0.281927   0.160895  0.379824   0.756774   0.0243619
C  3.67312  -1.15677    0.282538 -0.922495  -0.43985    0.515423 
C  2.33294  -0.826976   0.496805  1.87087   -0.714344   0.02134  
C -2.58478  -0.137257   0.866952  0.637616   0.533406   0.508904 
C -3.93236   0.004258   0.969553 -1.37105    0.375346  -0.129493 
H -6.18442   2.02289   -1.00924   0.508904   0.336064   0.167095 
H -6.92874   1.95542    0.656588  0.478461  -0.0131982 -0.129973 
H -7.64489   1.22781   -0.731649 -1.84012   -0.136799  -0.707366 
H -6.0803   -1.78716    0.408216  0.109734  -0.528147   0.275804 
H -7.58733  -1.06245    0.960746  0.272672   0.494385  -0.290336 
H -7.32239  -1.48197   -0.768341 -0.10875    0.370431   0.180595 
H -4.57621   0.199084  -2.34817  -0.512358  -0.0226999 -0.117582 
H -2.2598   -0.195324  -2.4635   -0.090471   0.247245   0.453433 
H -0.195359 -1.42839   -0.518686 -0.0210571 -0.616087   0.0605108
H  0.104925  1.49769    0.1143   -0.527688   0.659204  -0.462093 
H  2.6495    2.47094    0.652842 -0.252456   1.04885   -0.211621 
H  5.01105   1.96078    0.336963 -0.0951319 -0.264479   0.0998484
H  3.92521  -2.18467    0.144532  0.280652  -0.414869  -0.0707355
H  1.63552  -1.63071    0.52424  -0.335989  -0.254367   0.0368566
H -1.9835   -0.134218   1.7521    0.177022  -0.132781   0.497314 
H -4.36175   0.15353    1.96582  -0.0565502 -0.395527  -0.458959 
36
Energy=-232.52941009 Properties=species:S:1:pos:R:3:forces:R:3
C  0.311715 -3.12352  -4.50524   -0.648331  -0.459913    0.70524  
N -0.129271 -3.56662  -3.19096   -0.0335222 -0.865452   -2.65189  
C -0.393896 -4.93415  -2.83049    0.770588  -0.566258   -0.362158 
C -0.36862  -2.60228  -2.29783   -1.29212    2.27934     2.50312  
C  0.661611 -1.98709  -1.58734   -0.267936   0.0913101   0.264717 
C  0.400945 -1.10098  -0.5615     0.775407   0.651591    0.648522 
C -0.877913 -0.677902 -0.24101    0.302519  -1.13787    -0.650213 
C -1.25243   0.197885  0.828173   0.538414   2.34017     1.01273  
C -1.20142   1.55715   0.777106  -0.236952  -1.77181     0.563954 
C -1.58959   2.46305   1.85878   -0.0589768 -0.156451   -0.683261 
C -1.94917   2.11326   3.17041    0.67138   -0.00717164 -0.387749 
C -2.41049   3.01228   4.08641   -0.796481   0.914214   -0.259644 
C -2.6553    4.34547   3.65265   -0.0429711 -1.78712     0.338369 
N -3.34629   5.24465   4.49491    0.886707   1.23881     0.766616 
O -2.80947   6.33148   4.66551   -0.260956  -0.117043   -0.29533  
O -4.35538   4.90229   5.05309   -0.479252  -0.487778    0.0433662
C -2.2883    4.7106    2.38632    0.531348  -0.166628   -0.725393 
C -1.71698   3.79012   1.5048    -0.645329   0.907903    0.711635 
C -1.89796  -1.27174  -0.962912  -0.559469   0.55039    -0.103424 
C -1.68266  -2.17264  -1.95717    0.450975  -0.704266   -1.11753  
H  1.21285  -2.53674  -4.42916    0.0447627  0.68479     0.105062 
H -0.471814 -2.65406  -5.1232     0.167759   0.264837    0.38641  
H  0.596976 -3.99986  -4.99672    0.467561  -1.44706    -1.12301  
H  0.341345 -5.09406  -2.05632    0.188956  -0.733638    0.770696 
H -1.37507  -5.2374   -2.42372    0.0621377  0.646191   -0.432651 
H -0.114398 -5.63271  -3.64452   -0.370863   0.53026     0.208354 
H  1.69733  -2.18773  -1.76959    0.224993  -0.376545   -0.275374 
H  1.25276  -0.747038  0.0363355 -0.400025   0.0559383  -0.329017 
H -1.50806  -0.260206  1.76121   -0.239674  -0.327366    0.339861 
H -0.953571  1.96858  -0.18246    0.13397    0.450388   -0.0496205
H -1.75097   1.12349   3.47679   -0.0154073 -0.924085    0.329108 
H -2.70055   2.69162   5.08185    0.121826   0.190202   -0.177517 
H -2.46167   5.70435   2.03764   -0.0789536  0.481979   -0.0122505
H -1.47222   4.14151   0.530247   0.19352    0.0269714  -0.493571 
H -2.88992  -0.916263 -0.776635  -0.525611  -0.0101906   0.0919125
H -2.53775  -2.48377  -2.56645    0.420007  -0.258645    0.339936 
36
Energy=-231.336239324 Properties=species:S:1:pos:R:3:forces:R:3
C  4.43221   0.991901   0.856415 -0.596322     0.790588  -0.424972  
N  3.37282   1.81733    0.295215  1.31948      0.417145   0.455739  
C  3.48145   3.19447   -0.107147  0.855489     0.383736   1.11977   
C  2.19108   1.21647    0.12984  -3.51586     -1.36347   -0.295649  
C  1.93585   0.385524  -0.960584 -0.526473    -0.105615   0.00942705
C  0.672098 -0.111704  -1.20794  -0.284325    -0.615736  -1.05032   
C -0.393459  0.0817167 -0.345178  0.275772     0.427123  -0.120763  
C -1.77315  -0.259582  -0.586403 -1.85122     -1.62311    0.0905156 
C -2.60601  -0.893969   0.283489 -1.8143       1.96468    2.59217   
C -4.20435  -0.933147   0.508269  3.23024     -1.08096   -3.11072   
C -4.93872  -1.8884     1.22951   0.643122     0.772691   0.261023  
C -6.16581  -2.34004    0.84171  -0.462733     0.0934447 -0.977283  
C -6.66945  -1.91319   -0.41909   0.402854    -0.525122   1.58468   
N -7.84233  -2.50101   -0.941115 -0.0199963   -1.24493    0.0474851 
O -8.08297  -3.65758   -0.620295  0.0493025    0.369548   0.16538   
O -8.51181  -1.86866   -1.71504  -0.397145     0.602344  -0.485348  
C -5.98007  -0.964683  -1.12384   0.520273     1.11693    0.108339  
C -4.77643  -0.441154  -0.646427 -1.69428     -0.348863  -0.770159  
C -0.132599  0.887286   0.749036 -0.341776    -0.459843   0.83765   
C  1.08949   1.42189    1.00828   1.38199      0.232589   0.230883  
H  4.75956   0.254914   0.140995 -0.130143    -0.757068  -0.0876799 
H  4.22281   0.576382   1.85625  -0.387719    -0.042528  -0.524834  
H  5.24034   1.64451    0.965625  1.58682      1.0051     0.400858  
H  4.26823   3.51936    0.556854  0.565724     0.916766   0.0303392 
H  3.80485   3.41877   -1.13925  -0.300472    -0.528614   0.0738154 
H  2.61065   3.83419    0.140301  0.101694    -0.751369  -0.217027  
H  2.68436   0.116083  -1.67706   0.476722     0.19547   -0.072328  
H  0.513392 -0.658061  -2.14846   0.0334113    0.0431796  0.494197  
H -2.10075  -0.139949  -1.59838  -0.151537     0.199486  -0.541615  
H -2.23839  -0.977732   1.28813   0.812824    -0.530668   0.411769  
H -4.5546   -2.18502    2.16614   0.471501    -0.589119   0.781192  
H -6.68592  -3.09856    1.41789   0.000324809  0.259044  -0.157937  
H -6.33715  -0.628549  -2.07184  -0.30783      0.0628523 -0.403753  
H -4.28738   0.281118  -1.25658   0.326434     0.288533  -0.185349  
H -0.922064  1.0011     1.46236  -0.325716     0.278963   0.315401  
H  1.2386    1.92902    1.96734   0.0538522    0.146798  -0.584904  
36
Energy=-232.571704603 Properties=species:S:1:pos:R:3:forces:R:3
C  1.24317  -5.07207   1.38514   -0.376113   0.3295     1.40437  
N  0.298904 -4.17173   2.02889    0.482106  -1.70406    0.913224 
C -0.352138 -4.44546   3.28229   -0.295404  -1.22696   -0.165108 
C  0.053574 -2.99493   1.44591   -0.918901   3.15168   -1.51853  
C  0.938028 -1.92239   1.55561   -0.223134   0.42359   -0.267021 
C  0.612362 -0.667833  1.08073    0.680527   1.04185    0.211189 
C -0.54919  -0.410945  0.372217  -0.647022  -0.211048   0.754277 
C -1.05023   0.886682 -0.0112399  0.471316   1.11823   -1.39061  
C -1.65962   1.20517  -1.18599    0.550042  -0.0685291  1.2159   
C -2.06552   2.53584  -1.64023   -0.185173  -0.601381   0.50378  
C -1.66354   3.75268  -1.06602    0.308527  -0.511775  -0.400846 
C -2.17356   4.96177  -1.43762   -1.1843     0.224732  -0.359591 
C -3.2533    4.97748  -2.36465    1.51931   -0.262311   1.27906  
N -3.92482   6.19416  -2.61571   -1.38398    0.731965   0.352255 
O -4.70604   6.59503  -1.76279    0.633882  -0.280809  -0.173434 
O -3.75652   6.7365   -3.67617    0.283819   0.213669  -0.584503 
C -3.64175   3.80497  -2.95279    0.197859  -0.701015  -0.192741 
C -3.02493   2.59426  -2.62956   -0.63763    0.941406  -0.194795 
C -1.41533  -1.4822    0.243735  -0.259311  -0.213907  -0.905293 
C -1.14472  -2.72329   0.726426   0.558977  -1.29275    0.276208 
H  0.852166 -6.07458   1.45019    0.217939  -0.578509   0.410442 
H  2.29309  -4.98401   1.71088   -0.31181   -0.191818   0.346917 
H  1.22362  -4.83664   0.367745   0.0619424  0.509606  -1.71756  
H -0.46929  -5.5157    3.20256   -0.283188  -0.773721   0.710907 
H  0.200364 -4.24104   4.21668    0.115785   0.327109  -0.436168 
H -1.38193  -4.0478    3.38305    0.710995   0.246348  -0.375833 
H  1.89154  -1.99882   2.0364     0.195984  -0.388569   0.289902 
H  1.30069   0.158593  1.30765   -0.238904  -0.315772  -0.281857 
H -0.751424  1.68783   0.632665   0.165112   0.400146   0.315844 
H -1.95145   0.367753 -1.79017   -0.0697652 -0.0162623 -0.49211  
H -0.855298  3.72229  -0.388797   0.612526   0.0416808  0.760889 
H -1.85075   5.87486  -0.947803  -0.0533483 -0.154839  -0.232218 
H -4.449     3.7908   -3.65087   -0.320258   0.105084  -0.345583 
H -3.39108   1.7203   -3.11462   -0.0568857 -0.503415  -0.175329 
H -2.29016  -1.32536  -0.352167  -0.525389  -0.0484676 -0.0547349
H -1.82154  -3.54108   0.457466   0.20387    0.239319   0.518698 
36
Energy=-231.128626828 Properties=species:S:1:pos:R:3:forces:R:3
C -5.98129   1.85777    -2.55004  -0.469078  -1.01356    -0.172912
N -5.51933   0.506078   -2.27736  -2.03855    0.76415    -2.10818 
C -6.22811  -0.653992   -2.74314  -0.717013  -0.588079    0.647275
C -4.38892   0.352395   -1.58205   2.55381   -0.607098    1.99666 
C -3.13569   0.472022   -2.18185   0.445539  -0.124648    0.27879 
C -1.97665   0.16587    -1.49747   0.702877   0.337961   -0.919919
C -1.96362  -0.168755   -0.153955  0.207758  -0.592164   -1.31472 
C -0.760101 -0.461675    0.552465  1.72477   -0.0727979   0.653135
C  0.512144 -0.0944116   0.237303  0.946316   3.82207     1.07737 
C  1.72182   0.353659    1.22341  -2.34799   -3.69517    -1.69185 
C  3.00578   0.873722    0.993244 -1.1349     0.353896   -0.276923
C  4.10145   0.515859    1.72233   0.133347  -0.821286    0.922295
C  3.95771  -0.526549    2.68055   0.0819883  1.01216    -1.09344 
N  5.0911   -1.07951     3.3159    1.21049    0.905198    0.163292
O  5.93119  -0.2844      3.71659  -0.233144  -0.114043   -0.105811
O  5.21212  -2.27405     3.38971  -0.336945  -0.728062    0.126062
C  2.71059  -1.02771     2.93576  -1.11027    0.129272    0.10635 
C  1.58876  -0.562513    2.24595   1.63749   -0.595601    1.49123 
C -3.20665  -0.264172    0.446084  0.18399    0.0801803   0.921073
C -4.37134  -0.00300624 -0.20338  -0.985924   0.53299    -0.692793
H -6.1406    2.37811    -1.61945  -0.646196   0.173977    0.445444
H -6.83897   1.9131     -3.24106   0.212218  -0.32245     0.64047 
H -5.19054   2.35998    -3.01201   1.38563    1.12096    -1.02342 
H -6.93414  -0.818536   -1.94318  -1.04369   -0.790132    0.182341
H -6.80539  -0.553489   -3.6795    0.611886   0.360035    0.287673
H -5.62581  -1.58319    -2.79394   0.129447   0.80071    -0.152609
H -3.00249   0.770663   -3.20129  -0.373794   0.0299503  -0.4057  
H -1.03461   0.163732   -2.0639   -0.423322   0.110501    0.32073 
H -0.908449 -1.05407     1.43156  -0.268445   0.0264358   0.620248
H  0.607458  0.508888   -0.644975  0.0418236  0.00927301 -0.685708
H  3.09084   1.65241     0.286689  0.241096   0.534924   -0.927293
H  5.07975   0.925343    1.4919   -0.223443  -0.0642188   0.199054
H  2.577    -1.80984     3.64962   0.0962411 -0.353553    0.365472
H  0.653437 -1.01073     2.48556  -0.267134  -0.11925     0.109141
H -3.21985  -0.460542    1.49789  -0.159229  -0.212645    0.486303
H -5.2942    0.0326235   0.385062  0.232347  -0.289885   -0.469137
36
Energy=-231.774781613 Properties=species:S:1:pos:R:3:forces:R:3
C  2.73866    3.85296    2.18934    -0.328007  -0.341605   1.11348  
N  1.6336     3.02372    2.64329     0.967941   1.45852    1.54741  
C  1.22697    2.9386     4.01967     0.788363  -0.584976   0.716093 
C  0.958872   2.31906    1.73054    -1.66538   -2.03474   -2.22057  
C -0.0328283  2.89954    0.940473   -0.183697  -0.359108  -0.309116 
C -0.828549   2.13874    0.107703   -0.773952   0.58409   -0.728717 
C -0.631045   0.782165  -0.0869422  -0.67987   -0.580043   1.18283  
C -1.60181   -0.0425104 -0.775996   -0.631057  -1.47339   -1.69846  
C -1.79525   -1.38988   -0.777301   -0.0392921 -0.608175   1.45195  
C -2.75399   -2.47107   -1.30582     0.2641     3.08867   -1.42888  
C -2.45073   -3.08567   -2.5315      0.0583362 -0.34206    0.737712 
C -3.39221   -3.65254   -3.3392     -1.13425    0.155857  -0.130497 
C -4.76118   -3.50387   -2.97965     1.71289    0.122629  -0.667009 
N -5.77028   -3.86766   -3.89884    -0.94884   -1.12513    0.471    
O -6.75656   -4.41097   -3.41871     0.0582774  0.366503  -0.0479003
O -5.60118   -3.7114    -5.07953     0.367492   0.287869  -0.540094 
C -5.07442   -2.93016   -1.77785     0.368327  -0.0984625  0.98115  
C -4.07862   -2.45507   -0.921439   -0.681793  -0.141196  -0.456142 
C  0.36905    0.211806   0.680386    0.466538  -0.61422   -0.397356 
C  1.15091    0.921769   1.53547     0.929098   0.861112   0.507579 
H  3.39626    3.2714     1.56365     0.629063  -0.401993   0.152709 
H  3.25919    4.39312    2.9977     -0.189478  -0.688617  -0.186907 
H  2.33093    4.578      1.55769    -0.601591   1.61158   -1.17363  
H  2.11315    2.51803    4.47055     0.380929  -0.177057   1.20595  
H  1.00313    3.88319    4.54671    -0.103787  -0.0742261 -0.604901 
H  0.419037   2.21069    4.23448     0.267651   0.5646    -0.677736 
H -0.254621   3.94677    0.957858    0.14915    0.372585   0.348601 
H -1.66901    2.63966   -0.393274    0.412574  -0.23705    0.0634345
H -2.1022     0.537233  -1.52382    -0.697834   0.192601  -0.379107 
H -1.28286   -1.92501   -0.00105485  0.881505  -0.0748002  0.565169 
H -1.43049   -3.19572   -2.77607     0.928324   0.138078  -0.428475 
H -3.11429   -4.09437   -4.29073    -0.168656   0.0100136  0.224068 
H -6.09362   -2.80723   -1.4858     -0.464909  -0.0339501  0.0365262
H -4.39787   -2.00576   -0.0107572   0.0131503  0.345848   0.459613 
H  0.582036  -0.821713   0.502872    0.127323  -0.47778    0.12723  
H  2.0062     0.415236   1.99493    -0.478636   0.308029   0.182987 
36
Energy=-231.409489382 Properties=species:S:1:pos:R:3:forces:R:3
C -2.34921   5.15616   2.18941  -0.235836    0.169903  -1.03667   
N -3.09433   4.38398   1.20579   0.787818    2.38069    0.0352855 
C -4.21528   4.90078   0.469931 -0.885326   -0.0996552  0.336436  
C -2.65074   3.15005   0.949799  0.594528   -3.3086    -0.669096  
C -1.54862   2.92186   0.126458  0.149871   -0.542707  -0.178147  
C -1.18591   1.64593  -0.255559  0.900671    0.436466  -0.570787  
C -1.80958   0.509914  0.231973  0.289906    0.866788  -1.099     
C -1.39821  -0.796293 -0.166122  1.19739    -2.22733   -0.631789  
C -0.292079 -1.17489  -0.863223  2.37542     0.355328   0.506533  
C  0.678823 -2.39974  -1.04841  -4.09922     0.144224   0.31278   
C  0.857215 -2.98089  -2.31429   0.451124    0.658057   0.455574  
C  1.1297   -4.30428  -2.50007   0.0816022  -0.952388   0.759673  
C  1.10947  -5.15895  -1.36227  -0.022377    1.41451   -1.47137   
N  1.18612  -6.55556  -1.55808  -0.890204   -1.40197    0.612413  
O  0.146507 -7.19433  -1.45983   0.373559    0.507302  -0.142566  
O  2.26586  -7.05764  -1.72871   0.605315   -0.0136516 -0.338012  
C  0.961897 -4.60747  -0.119015  0.326242    0.594301   0.397867  
C  0.792005 -3.23106   0.046466  0.00425227 -1.03874   -0.00854907
C -2.88853   0.737414  1.06767   0.0115042  -0.875283   0.476804  
C -3.29607   1.97919   1.43972  -0.1095      1.25333    0.415461  
H -2.51406   6.20571   2.00665   0.436098    0.476316  -0.291576  
H -1.28707   4.89114   2.32279  -0.41911     0.112985  -0.660426  
H -2.82434   4.95918   3.09845  -0.624756   -0.298686   2.05121   
H -5.04103   4.64907   1.11821  -1.23663     0.272325   0.054394  
H -4.24947   5.99131   0.297565  0.553387   -0.479083   0.13193   
H -4.42878   4.38211  -0.486188  0.692145    0.215604   0.412087  
H -0.949161  3.71101  -0.278607 -0.105903    0.554812  -0.0121385 
H -0.384989  1.54452  -1.00156  -0.298816    0.0454351  0.469498  
H -2.08326  -1.55909   0.141427 -0.236294   -0.584083   0.29034   
H  0.369785 -0.376046 -1.13754  -0.0066906   0.989259  -0.36035   
H  0.879248 -2.33041  -3.14446  -0.324525    0.514216  -0.871703  
H  1.23476  -4.71466  -3.49927   0.0793615   0.0475268  0.260309  
H  0.943263 -5.22742   0.749599  0.0512913  -0.334831   0.332476  
H  0.666547 -2.87547   1.04193  -0.162515    0.324917   0.41351   
H -3.348    -0.123777  1.50617  -0.398313   -0.34617    0.190223  
H -4.06807   2.05969   2.2122    0.0945235   0.168891  -0.572626  
36
Energy=-231.731080986 Properties=species:S:1:pos:R:3:forces:R:3
C  2.57875    0.00743584  4.27057  -0.894725    0.286063   0.679179 
N  1.16156   -0.321966    4.27899   2.26804    -0.0740943  2.60711  
C  0.483247  -0.656175    5.50067  -0.568913    0.261392  -0.0126875
C  0.50758   -0.304639    3.11412  -1.85667    -0.432643  -2.66551  
C  0.0899191  0.887812    2.52399  -0.274989   -0.0190554 -0.376837 
C -0.713318   0.894072    1.40137   0.00668019  1.13945   -0.236526 
C -1.06557   -0.260576    0.723225 -0.24131     0.962118   0.818914 
C -1.87732   -0.265423   -0.449293 -1.04537     0.50868   -2.38011  
C -1.95802    0.700569   -1.40489   2.06096     0.958765  -2.07788  
C -2.2176     0.819099   -2.97496  -2.11182    -1.8713     3.60305  
C -2.97682    1.84975    -3.55233   0.87069    -0.0100806  0.176029 
C -3.76963    1.6735     -4.648    -0.24043    -0.835493  -0.526004 
C -3.92967    0.35301    -5.15413   0.134464    1.40146    0.412632 
N -4.88538    0.0845672  -6.15824  -0.63804     1.15072   -0.247899 
O -5.37209    1.05109    -6.73047   0.167515   -0.188156   0.0343283
O -5.21466   -1.05303    -6.36917   0.0134835  -0.859549  -0.131929 
C -3.1796    -0.659013   -4.62048   1.13875    -0.286041   0.466047 
C -2.29376   -0.424727   -3.56636  -0.819522   -0.570718  -1.16242  
C -0.630575  -1.44206     1.29695  -0.052494   -0.598861  -0.668348 
C  0.133464  -1.49001     2.41965   0.890086    0.135641   0.925481 
H  3.06181   -0.559418    5.04997   0.195086    0.241955   0.589926 
H  2.82777    1.08166     4.28471  -0.228676   -0.183641   0.435154 
H  2.95907   -0.377282    3.37712   0.776595   -0.517544  -1.65004  
H -0.499652  -0.948435    5.16306  -0.517888   -0.310556   0.159284 
H  0.878254  -1.47874     6.12315   0.335238    0.316419  -0.463595 
H  0.316734   0.230099    6.1453    0.352842   -0.196526  -0.0863491
H  0.335153   1.85206     2.9193    0.207702    0.118519   0.488216 
H -1.10617    1.86226     1.05998   0.261365   -0.461992   0.0324216
H -2.49603   -1.13209    -0.558029 -0.129519   -0.620946  -0.247822 
H -1.30946    1.54276    -1.25805   0.284348    0.67151    0.792983 
H -2.83726    2.82315    -3.17045  -0.189188    0.908934   0.549869 
H -4.35881    2.49399    -5.04488   0.160301   -0.254627  -0.0390232
H -3.28181   -1.65776    -4.98274  -0.12222    -0.384734  -0.280738 
H -1.75593   -1.26324    -3.19116   0.284917   -0.303925   0.345338 
H -0.837147  -2.34347     0.75859  -0.130735   -0.520105  -0.0914746
H  0.54735   -2.45776     2.72191  -0.346551    0.43897    0.229229 
36
Energy=-231.444380302 Properties=species:S:1:pos:R:3:forces:R:3
C -2.21876    4.12074   3.81168   -0.891864   0.545319 -0.933788 
N -3.08866    3.59812   2.76873   -0.542556   1.6314    0.989526 
C -4.40257    4.10505   2.4755    -0.483176   0.131826  1.1075   
C -2.61091    2.61867   1.99586    1.08823   -2.77257  -2.10141  
C -1.72297    2.87416   0.951386  -0.0290331 -0.410609 -0.26129  
C -1.3499     1.88485   0.0639279  0.848172   0.235908 -0.766479 
C -1.73389    0.562384  0.20822   -0.22571    1.31923   0.0594856
C -1.37892   -0.501809 -0.67505    2.09489   -1.96623  -1.86091  
C -0.11445   -0.845992 -1.04312    1.54199   -0.523422  1.31866  
C  0.716906  -2.05848  -1.58565   -3.65377    1.05551  -0.987876 
C  1.31704   -1.98241  -2.85295    0.295924   0.123333  0.878139 
C  1.52669   -3.06931  -3.6497    -0.3726    -1.26906  -0.0330958
C  0.999418  -4.32187  -3.22714    0.225032   1.78917  -0.199755 
N  0.98955   -5.42678  -4.10684    1.34841   -1.13678  -0.690335 
O  1.9686    -6.15957  -4.05231   -0.411072   0.245699  0.143449 
O  0.0896062 -5.57055  -4.89199   -0.548834   0.177796 -0.0493063
C  0.433783  -4.42027  -1.98538    0.273851   0.293771  0.792806 
C  0.330761  -3.30794  -1.14701   -0.0816406 -0.759463 -0.522039 
C -2.5964     0.306007  1.25924    0.1413    -0.816497  0.11626  
C -3.01213    1.25948   2.13363   -0.0843947  1.09255   0.937798 
H -2.82606    4.66013   4.52046   -0.0326015  0.658594  0.0470286
H -1.33029    4.67978   3.47364   -0.512053   0.217944 -0.136953 
H -1.86815    3.28571   4.33198    0.84333   -1.48648   0.92787  
H -4.76619    4.28122   3.47661   -0.907051   0.530687  0.39417  
H -4.48351    5.05695   1.92099    0.417273  -0.308689 -0.136464 
H -5.11009    3.37455   2.03442    0.868479   0.152139 -0.0169057
H -1.31151    3.8436    0.758868  -0.152654   0.474618  0.196585 
H -0.74587    2.1802   -0.805663  -0.103898  -0.260044  0.439989 
H -2.19348   -1.04119  -1.11243   -0.448647  -0.462076  0.0142936
H  0.667487  -0.285386 -0.567977   0.201849   1.06856   0.359099 
H  1.71073   -1.04817  -3.14449    0.0920237  0.919933 -0.488236 
H  1.97162   -2.95915  -4.63345   -0.0296302 -0.111157  0.245483 
H  0.0310736 -5.34855  -1.64583   -0.111686  -0.440834  0.101484 
H -0.136138  -3.45622  -0.201939  -0.289079   0.123602  0.463847 
H -2.85806   -0.717633  1.42874   -0.307624  -0.433382  0.111275 
H -3.57998    0.94072   3.01405   -0.0611723  0.369689 -0.45989  
36
Energy=-233.811983443 Properties=species:S:1:pos:R:3:forces:R:3
C  6.43215   1.79216   -0.986904  -0.269278   0.683588   -0.0291769
N  6.03824   0.483582  -0.574806   0.756137   0.0213501  -0.0218441
C  7.07435  -0.385199  -0.0797931 -0.314921  -0.154366    0.467796 
C  4.71983   0.246195  -0.381499  -0.812527  -1.10126     0.0240938
C  3.84033   1.2236     0.0707818  0.122845   0.383459    0.573676 
C  2.50601   0.976134   0.248423  -0.366998   0.571043    0.336302 
C  1.9667   -0.277783  -0.0157772 -1.02257   -0.194872   -0.138946 
C  0.545109 -0.584289   0.135165   0.209346  -0.00369701 -0.0671702
C -0.455573  0.310171   0.304373   0.439203   0.113699   -0.246594 
C -1.86414   0.0297729  0.393397   0.110597  -0.474751    0.376746 
C -2.38662  -1.28079    0.40827   -0.307982   0.244724   -0.331143 
C -3.75177  -1.51118    0.411522   1.10556    0.495405    0.397364 
C -4.59484  -0.419451   0.527905  -0.312921  -0.0162255  -0.177062 
N -6.0005   -0.648441   0.544818  -0.0952218 -0.443555    0.349025 
O -6.39766  -1.78815    0.71374    0.162564  -0.0867305  -0.107161 
O -6.73824   0.299979   0.428232  -0.342039   0.646912   -0.137954 
C -4.10676   0.878048   0.593232  -0.199256   0.476661   -0.105379 
C -2.74824   1.10262    0.531891  -0.594825  -0.0685402  -0.167316 
C  2.83356  -1.26483   -0.500297   0.0229932  0.0891678   0.166759 
C  4.17321  -1.02869   -0.661921   0.0539918  0.601476   -0.112648 
H  6.81239   1.76546   -2.00272    0.459059  -0.06525    -0.214944 
H  7.14669   2.31656   -0.333055  -0.0725949 -0.393115   -0.0441602
H  5.52283   2.38616   -1.03132    0.140726   0.288534   -0.108251 
H  6.62551  -1.23631    0.464595   0.19003    0.282593   -0.444365 
H  7.73538  -0.748514  -0.878954  -0.0986505  0.131258    0.242431 
H  7.62964   0.199566   0.672003   0.292576  -0.27854    -0.262493 
H  4.24657   2.15597    0.443433  -0.145219   0.079698   -0.225989 
H  1.89132   1.79102    0.647057   0.164087  -0.472842   -0.155122 
H  0.293634 -1.64674    0.0709172  0.171178   0.346734    0.0290435
H -0.225346  1.37516    0.298942   0.0568011 -0.246279    0.0924658
H -1.70821  -2.10974    0.346482   0.049259  -0.170015   -0.0147958
H -4.15729  -2.49259    0.402749  -0.19933   -0.533292   -0.0771897
H -4.82671   1.69754    0.659346   0.312626  -0.276807    0.0495623
H -2.39451   2.11717    0.547297   0.182205   0.106457    0.0386922
H  2.42767  -2.22147   -0.766875  -0.0683532 -0.27954    -0.0245242
H  4.80092  -1.76736   -1.11637    0.220905  -0.303075    0.0702715
36
Energy=-233.171675046 Properties=species:S:1:pos:R:3:forces:R:3
C  4.66234     3.97346   2.05869    0.667651    1.00481     0.198888  
N  4.88938     3.09501   0.954954  -0.105681   -0.673849    0.681751  
C  6.19895     2.99594   0.361637  -0.0511868   1.12169    -0.175827  
C  3.955       2.13278   0.773413  -0.73342    -1.2339     -1.11735   
C  3.25199     1.56162   1.82838    0.550126   -0.174113    0.410203  
C  2.29852     0.599678  1.63149   -0.442129   -0.701106    0.32909   
C  1.99019     0.144822  0.354379  -0.250769    0.797822   -0.264612  
C  0.934562   -0.825914  0.0648221 -0.904792   -0.732386   -0.246988  
C -0.334792   -0.591922 -0.340202   1.77837     0.600663   -0.222096  
C -1.31852    -1.57622  -0.709985  -0.277776   -0.974763    0.340011  
C -1.01723    -2.80777  -1.32908   -0.216969    0.493669   -0.0266774 
C -2.01726    -3.69103  -1.69858    0.34441     0.76354     0.628668  
C -3.31758    -3.39165  -1.33013   -0.00616618 -0.0246764   0.00288208
N -4.34031    -4.31812  -1.6834    -1.01395     0.0254432   0.264065  
O -5.22138    -4.54617  -0.872887   0.266522    0.212129    0.100581  
O -4.31995    -4.79552  -2.79202    0.384863   -0.271595   -0.455577  
C -3.63512    -2.22335  -0.651718  -0.546092   -0.0337602   0.0996499 
C -2.64086    -1.32188  -0.337781  -0.314673   -0.200823   -0.473318  
C  2.66807     0.731087 -0.721378  -0.23989    -0.154103    0.274925  
C  3.63676     1.68042  -0.529223   0.0150178   0.420302    0.70317   
H  5.60303     4.12299   2.57823    0.168385    0.00072802  0.525994  
H  3.86985     3.72596   2.78242    0.449049   -0.156705   -0.621872  
H  4.41898     4.93483   1.61347   -0.27411     0.561556    0.120829  
H  6.96684     3.32956   1.08361   -0.235353   -0.355724   -0.17733   
H  6.4474      1.99849  -0.0269214 -0.317912    0.386847    0.1996    
H  6.18478     3.7522   -0.440461   0.563308   -0.351717   -0.254527  
H  3.57749     1.76626   2.84099   -0.282151    0.111707   -0.0372711 
H  1.82142     0.173818  2.52133    0.026227    0.057729   -0.492309  
H  1.26363    -1.86175   0.186927  -0.253612    0.102643    0.0935192 
H -0.652594    0.432252 -0.533371   0.0794238  -0.0825239   0.384315  
H  0.00335394 -3.02692  -1.57725    0.216287   -0.022412   -0.0568846 
H -1.80466    -4.61186  -2.18288    0.159063   -0.449573   -0.339077  
H -4.68451    -2.03474  -0.411995   0.415257   -0.0554526   0.0298799 
H -2.91441    -0.40705   0.155108   0.107384    0.159587    0.0906567 
H  2.40349     0.437584 -1.71879   -0.0352639  -0.126898   -0.266749  
H  4.07881     2.17845  -1.36752    0.310553   -0.0447845  -0.250218  
36
Energy=-233.145812036 Properties=species:S:1:pos:R:3:forces:R:3
C  2.90707   0.663993    5.45867     -0.726554   0.326106   0.433074 
N  3.13618  -0.342583    4.47285      0.647433  -0.522015   0.453851 
C  3.81313  -1.54936     4.87366      0.373315   0.371732   0.664113 
C  2.44279  -0.272534    3.31259     -0.129124  -0.364852  -1.45371  
C  1.14916   0.232298    3.24141     -0.33136   -0.357577   0.382931 
C  0.463014  0.312093    2.05986     -0.913154  -0.0648115 -0.389771 
C  1.0349   -0.115505    0.866931     0.803712   0.316849  -0.695888 
C  0.40874  -0.00113396 -0.45111     -0.744702   0.147709  -0.604102 
C  0.944175  0.432464   -1.61531      0.574     -0.155585   1.54707  
C  0.331028  0.521875   -2.91548     -0.879906   0.104708  -0.56633  
C -0.923968  1.12838    -3.1344       0.280565  -0.678624   0.109069 
C -1.54542   1.0703     -4.37019      0.952744   0.093028   0.32279  
C -0.845075  0.509085   -5.42411      0.120074   0.0198483  0.393666 
N -1.47932   0.471534   -6.69894      0.0764715  0.204413  -1.41236  
O -1.26626   1.37897    -7.48404      0.0576064 -0.0716979  0.534314 
O -2.16467  -0.486422   -6.96348     -0.264382  -0.328702   0.227302 
C  0.424018 -0.0268385  -5.25623     -0.0305315 -0.158307  -0.57332  
C  1.01253  -0.016264   -4.0099      -0.292189   0.0390859 -0.14511  
C  2.34802  -0.59894     0.916795    -0.0908822  0.188038   0.170607 
C  3.03279  -0.699001    2.099       -0.238827   0.472246   0.52191  
H  3.61974   1.47483     5.34987      0.480157   0.118321   0.151736 
H  2.88461   0.322895    6.50567      0.138723  -0.147261  -0.456188 
H  1.93653   1.0957      5.22768     -0.0121169  0.26759    0.449312 
H  3.13105  -2.21175     5.43776      0.0837887 -0.0375234 -0.293379 
H  4.2666   -2.09379     4.03367     -0.223834   0.291178   0.384865 
H  4.57418  -1.20891     5.59504      0.136353  -0.464272  -0.354261 
H  0.612451  0.418314    4.16366     -0.0335795  0.277096  -0.177764 
H -0.566724  0.684727    2.09958      0.389469  -0.135185  -0.241798 
H -0.625696 -0.356243   -0.449656     0.0574996  0.336203  -0.16319  
H  1.99426   0.721853   -1.64414     -0.0479487 -0.0777532  0.251555 
H -1.43179   1.58216    -2.3053      -0.0855513  0.0663089  0.197169 
H -2.4986    1.50563    -4.54221     -0.551102   0.215444   0.0123833
H  0.912773 -0.477542   -6.12354     -0.0513488  0.19575    0.375814 
H  1.98012  -0.469388   -3.89533      0.145331  -0.0193331  0.148336 
H  2.82941  -0.87852    -0.000303209  0.0971723 -0.157791  -0.194047 
H  4.0639   -0.987034    2.10325      0.23268   -0.310366  -0.0106535
36
Energy=-233.06599679 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76879   0.450004    0.993885   1.08993    0.450702    0.188172  
N  6.05129   0.409949   -0.240925  -0.0779159 -0.34998     0.190592  
C  6.76401   0.304348   -1.48782    0.380096  -0.36925     0.329092  
C  4.72897   0.138843   -0.141512  -1.54614    0.166015   -0.856758  
C  4.20339  -0.675891    0.855173   0.386621  -0.577211   -0.0642798 
C  2.86244  -0.931087    0.954815  -0.621535  -0.666586    0.242682  
C  1.95803  -0.383095    0.0521983 -0.21137    1.02517     0.041082  
C  0.505193 -0.54187     0.129366  -1.16278   -0.278302    0.268889  
C -0.452783  0.411556    0.186935   1.71666    0.601986   -1.27871   
C -1.89064   0.294513    0.0994887 -0.73641   -1.2554      0.214794  
C -2.75177   0.818438   -0.887801   0.515145   0.215048    0.670721  
C -4.12553   0.674311   -0.794374   0.967226  -0.378212    0.280951  
C -4.62867  -0.108927    0.230123   0.0143383 -0.00613624 -0.007865  
N -6.04067  -0.28153     0.304782  -0.574163  -0.640699    0.637043  
O -6.47689  -1.39051     0.559912   0.359855   0.0491162  -0.0416208 
O -6.74249   0.69089     0.166161  -0.0906646  0.532637   -0.363129  
C -3.79994  -0.701527    1.17248   -0.429489  -0.324475    0.343727  
C -2.43718  -0.506111    1.10552   -0.791927   0.0388516   0.0241281 
C  2.46781   0.463563   -0.939659  -0.0287668 -0.0610872   0.287829  
C  3.81076   0.707417   -1.05605    0.421029  -0.125866    0.611969  
H  7.75298   0.0226338   0.832936   0.266742  -0.353648    0.298025  
H  6.30882   0.00442068  1.88996    0.0665783  0.139517   -0.746338  
H  6.93815   1.5047      1.19539    0.132591   0.412662    0.488894  
H  6.47874  -0.619893   -2.02317   -0.0952544  0.404452    0.0124848 
H  6.61722   1.18106    -2.13393    0.144578  -0.239916    0.160435  
H  7.82274   0.179975   -1.20652   -0.245325   0.316094   -0.482439  
H  4.88532  -1.25022     1.47026   -0.173635   0.195411    0.183194  
H  2.53762  -1.61684     1.7454    -0.0915525  0.324279   -0.344889  
H  0.199638 -1.59179     0.108021  -0.167265   0.198051    0.156099  
H -0.164159  1.46107     0.137383   0.405738  -0.0646325   0.0373146 
H -2.33162   1.39749    -1.68742    0.117371   0.121379   -0.190703  
H -4.78513   1.08104    -1.52045   -0.301708   0.300615   -0.387849  
H -4.26235  -1.28739     1.97072    0.222712   0.129388   -0.310906  
H -1.81785  -0.944124    1.8666     0.196813   0.00134244  0.00847705
H  1.78145   0.944085   -1.60972   -0.170922   0.0625582  -0.217018  
H  4.16993   1.42584    -1.76389    0.112804   0.00612105 -0.384089  
36
Energy=-233.215470494 Properties=species:S:1:pos:R:3:forces:R:3
C  1.8446       4.82361    3.1476   -0.8862     0.240301   0.240285 
N  2.56426      3.59307    3.07379   0.802158   0.338817   0.560333 
C  3.60845      3.35461    4.03698   0.0499117  0.733774   0.225716 
C  2.0431       2.58953    2.33001   0.221488  -1.25682   -0.774235 
C  0.673724     2.39274    2.19046  -0.219851  -0.0902147  0.584644 
C  0.157923     1.38332    1.4235   -0.754708  -0.593765  -0.0643279
C  0.989901     0.499471   0.745566  0.591922   0.102816  -0.958093 
C  0.534284    -0.561671  -0.153855 -0.408388  -0.733601  -0.389725 
C  1.04327     -0.947455  -1.3464    1.05471    0.78947    2.04333  
C  0.68741     -2.09784   -2.14133  -1.19699   -0.946403  -0.288521 
C  1.11624     -3.42734   -1.94305   0.108341   0.686548  -0.25773  
C  0.732215    -4.44293   -2.80201  -0.243604   0.938919   0.531148 
C -0.188706    -4.14396   -3.79131   0.110237   0.0182008 -0.191127 
N -0.601254    -5.18401   -4.67261  -0.0347105 -0.696268   0.131745 
O -0.120596    -6.29315   -4.51772   0.105534   0.175202   0.0465107
O -1.43399     -4.93368   -5.51002  -0.335955   0.276031  -0.413005 
C -0.687804    -2.86036   -3.96237  -0.26309    0.0780405 -0.497012 
C -0.256916    -1.8426    -3.13878   0.0680399 -0.48531   -0.464657 
C  2.37126      0.702113   0.851734 -0.179548   0.198184   0.0313198
C  2.89365      1.69872    1.63303  -0.461268   0.555925   0.110172 
H  2.15996      5.49997    2.36004   0.36343    0.348516  -0.0918571
H  1.86779      5.34263    4.11877   0.221991  -0.370595  -0.277159 
H  0.809112     4.57906    2.92482  -0.191153   0.492747   0.158787 
H  3.19151      2.93774    4.97217   0.158298  -0.161524  -0.217985 
H  4.4103       2.70787    3.65438  -0.342313   0.302877   0.171908 
H  3.98386      4.35955    4.29125   0.369383  -0.500238  -0.0542735
H  0.000707355  2.95085    2.82981  -0.117652   0.0384988 -0.30774  
H -0.932241     1.27454    1.40103   0.437682  -0.110429  -0.160204 
H -0.318683    -1.1109     0.254744  0.0230968  0.0742116 -0.34463  
H  1.93586     -0.454023  -1.72989  -0.165766   0.252265   0.0571426
H  1.80802     -3.63575   -1.14981   0.149823  -0.0157276  0.195557 
H  1.06412     -5.44362   -2.67492   0.251969  -0.508295   0.058093 
H -1.39348     -2.6855    -4.77828   0.195383  -0.0356944  0.359684 
H -0.628703    -0.849495  -3.31253   0.0054175  0.180044   0.137571 
H  3.02975      0.0686451  0.289522  0.181668  -0.192462  -0.0477521
H  3.94673      1.89156    1.62997   0.330717  -0.124038   0.156091 
36
Energy=-233.061824643 Properties=species:S:1:pos:R:3:forces:R:3
C  5.76963  -1.3658      3.0936    1.09246    -0.0741698   0.77474   
N  4.73887  -0.415348    3.37086   0.402553   -0.762675   -0.290076  
C  5.00878   0.64517     4.30769  -1.01949     0.124798    0.0600024 
C  3.72096  -0.392702    2.47909  -1.72719     0.678233   -0.165095  
C  3.90165  -0.666089    1.12779   0.692223    0.328387   -0.00937467
C  2.8621   -0.654834    0.237604 -0.385647    0.145277   -0.898344  
C  1.56665  -0.363546    0.649839 -0.0186749   0.260359    0.553791  
C  0.395376 -0.326457   -0.226126 -0.488119    0.261876   -1.57628   
C  0.101697  0.619078   -1.14796   1.9494     -1.16516     0.884748  
C -0.928956  0.579031   -2.15554  -1.47765    -0.465585   -0.293109  
C -0.987333 -0.311183   -3.24865   0.255984    0.608459    0.397679  
C -2.00894  -0.240582   -4.18035   0.126322    0.0618042   1.06533   
C -3.04489   0.64635    -3.94297   0.166492    0.0209336  -0.0324177 
N -4.10393   0.709987   -4.89325  -0.867319   -0.413211   -0.236998  
O -4.60383  -0.332685   -5.27816   0.468712    0.0143453   0.105149  
O -4.48773   1.79882    -5.2461    0.00132176  0.57114     0.0188632 
C -3.05354   1.48128    -2.83445  -0.402466    0.466507   -0.246752  
C -2.00418   1.445      -1.94153  -0.183372    0.0962574  -0.59797   
C  1.36284  -0.115153    2.01265   0.103548   -0.137679   -0.284593  
C  2.40215  -0.106202    2.905     0.6243     -0.427482   -0.186026  
H  6.65516  -0.835396    2.7594    0.534556   -0.0479397  -0.465327  
H  5.55784  -2.20656     2.41437  -0.392157    0.703449    0.292903  
H  6.02656  -1.77898     4.06568   0.260247   -0.487193    0.226868  
H  4.40105   0.472439    5.21489   0.435203    0.109674    0.0392748 
H  6.07059   0.745749    4.57239  -0.442123   -0.149184   -0.274908  
H  4.6159    1.56693     3.84779   0.408872   -0.00932718  0.277458  
H  4.9114   -0.732504    0.741524 -0.0782375  -0.339554    0.0449848 
H  3.09909  -0.841269   -0.815901 -0.324689    0.0835548   0.359569  
H -0.25356  -1.20346    -0.14923  -0.0107176   0.295015    0.0170519 
H  0.779513  1.46157    -1.2822   -0.0631818  -0.0132189   0.304686  
H -0.184723 -1.00861    -3.3923    0.203457   -0.132166   -0.00598428
H -2.05322  -0.891822   -5.01797   0.0551861  -0.338975   -0.467445  
H -3.88884   2.17631    -2.71836   0.29362    -0.275614    0.0553752 
H -2.01382   2.12585    -1.11025   0.106261   -0.0132906   0.19569   
H  0.362479  0.053131    2.36183  -0.261856    0.132118    0.0811019 
H  2.21286  -0.00218146  3.95359  -0.0378293   0.290234    0.275434  
36
Energy=-232.962770487 Properties=species:S:1:pos:R:3:forces:R:3
C  6.25159    -1.90833    1.47607    -0.422242  -0.444907    0.788067 
N  5.83318    -1.48625    0.178306    1.50674   -0.387241    0.524736 
C  6.73299    -1.79162   -0.903988   -0.615179   0.469443   -0.880302 
C  4.5367     -1.13779    0.00623391 -0.852112   0.772804   -0.970359 
C  3.49979    -1.73215    0.716851    0.135293  -0.692551   -0.117035 
C  2.19359    -1.3612     0.545271   -0.73258   -0.143223    0.241958 
C  1.84269    -0.365123  -0.358976    0.0561512  0.40666     0.423583 
C  0.469642    0.10437   -0.540193   -1.31755    0.553282    0.193435 
C -0.361239    0.596232   0.40731     1.57304   -0.751126    0.694103 
C -1.70874     1.11444    0.345714   -0.920203   0.283511   -0.974742 
C -2.8211      0.631654   1.06708     0.632511  -0.00563976 -0.486423 
C -4.1031      1.07922    0.797135    0.978829   0.44075     0.0141467
C -4.25322     2.10924   -0.115401    0.363387  -0.153446    0.0800304
N -5.57182     2.58264   -0.372493   -0.866832   1.0964     -0.247331 
O -5.9451      3.60097    0.18327     0.41055   -0.340317    0.0604376
O -6.24607     1.97807   -1.17077    -0.0579861 -0.468153   -0.152925 
C -3.16811     2.65771   -0.784517   -0.475082   0.443618   -0.253483 
C -1.90107     2.16744   -0.552062   -0.575439  -0.134263   -0.170594 
C  2.878       0.26408   -1.06092    -0.282703  -0.262651    0.0268228
C  4.18514    -0.115918  -0.907513    0.141683  -0.346451    0.673494 
H  6.77401    -1.10518    1.98519     0.49533    0.183755    0.0729776
H  6.85111    -2.83129    1.51847    -0.142343   0.309329   -0.291314 
H  5.34278    -2.07439    2.04893     0.227962  -0.154666    0.398047 
H  6.78401    -0.919374  -1.58132     0.318582  -0.309783    0.182298 
H  7.74016    -2.07213   -0.565544   -0.586917   0.184468   -0.0259254
H  6.25928    -2.60107   -1.48354     0.518244  -0.10766    -0.0825964
H  3.71216    -2.61831    1.30236    -0.124904   0.176888    0.180279 
H  1.43526    -1.90931    1.11563     0.140042   0.372495   -0.319293 
H  0.114658    0.0524166 -1.57337    -0.034493   0.0592548   0.226915 
H  0.00505031  0.718757   1.42616     0.367928  -0.469436    0.0147254
H -2.67156    -0.147066   1.78988     0.0447646 -0.212752    0.128997 
H -4.95043     0.709153   1.3194     -0.398146  -0.322144    0.285788 
H -3.35744     3.45179   -1.51104     0.186377  -0.221211    0.299264 
H -1.08031     2.58199   -1.10811     0.195847  -0.0471565   0.0121668
H  2.63532     1.07549   -1.71947    -0.0587862  0.180047   -0.226265 
H  4.96783     0.436202  -1.38577     0.170233   0.0420734  -0.323681 
36
Energy=-233.327157873 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86236   0.278443   0.548835   1.38948    0.195385   -0.21685   
N  6.00846   0.57677   -0.557679  -0.719512   0.118367    0.386496  
C  6.55251   0.85214   -1.86258    0.818281  -0.186153    0.448235  
C  4.70485   0.257469  -0.382851  -1.5776     0.379972   -0.698947  
C  4.2949   -0.827716   0.383779   0.412331  -0.563939   -0.172862  
C  2.97305  -1.13233    0.565809  -0.553083  -0.793109    0.160423  
C  1.97196  -0.363221  -0.0166501 -0.790122   0.982724    0.190452  
C  0.535081 -0.56417    0.177481  -0.4753    -0.719593    0.0155214 
C -0.446529  0.357329   0.309143   0.583657   1.60656    -0.550272  
C -1.88734   0.251909   0.389108   0.105273  -1.27873    -0.0929884 
C -2.82172   1.26547    0.689759   0.489036  -0.339084    0.224458  
C -4.16199   0.975167   0.879863   1.09994   -0.13497    -0.577966  
C -4.5863   -0.320886   0.642361  -0.2672    -0.0383389   0.0131645 
N -5.97152  -0.611669   0.803037  -0.073429  -0.857783    0.00578328
O -6.41221  -1.62283    0.284808   0.163      0.00235466 -0.152016  
O -6.63646   0.123942   1.49158   -0.264671   0.626697    0.25604   
C -3.70195  -1.32347    0.269869  -0.0972807 -0.571039   -0.146551  
C -2.3598   -1.03869    0.138229  -1.13905   -0.356831    0.291943  
C  2.36727   0.75065   -0.76732    0.22719    0.0429567   0.144571  
C  3.68888   1.04943   -0.968817   0.291081  -0.281659    0.470419  
H  7.54959  -0.508826   0.257112   0.289503  -0.572005    0.257862  
H  6.41305   0.0405254  1.52587   -0.250757   0.184534   -0.841792  
H  7.47376   1.16893    0.670911   0.341002   0.277753    0.414748  
H  6.57682  -0.065154  -2.47917   -0.195744   0.264693    0.0211398 
H  6.0166    1.65331   -2.39035    0.238373  -0.313065    0.264686  
H  7.60486   1.12239   -1.67549   -0.350608   0.253848   -0.392638  
H  5.03943  -1.54213    0.713156  -0.046573   0.190916    0.281422  
H  2.73869  -2.02867    1.15099   -0.126017   0.402116   -0.221507  
H  0.263094 -1.6235     0.174783   0.047436   0.205049    0.334562  
H -0.19664   1.41579    0.242385   0.573443  -0.0349194   0.259626  
H -2.46879   2.2675     0.840051   0.106169   0.249962    0.056846  
H -4.87145   1.72602    1.12595   -0.327098   0.421841    0.193823  
H -4.09723  -2.33146    0.121726   0.15401    0.369849   -0.0320362 
H -1.68794  -1.83809   -0.11525    0.0308885  0.0197013  -0.0546738 
H  1.61027   1.39165   -1.17604   -0.14623    0.108152   -0.180932  
H  3.96797   1.9533    -1.47012    0.0401685  0.137786   -0.360186  
36
Energy=-233.289334596 Properties=species:S:1:pos:R:3:forces:R:3
C  1.11138  -3.24789    -4.58641   -0.205328  -0.764848  -1.03897   
N  0.171023 -2.24247    -4.20274    0.347577  -0.330178   0.168039  
C -1.16779  -2.30399    -4.73214    0.322425   1.1348    -0.239411  
C  0.502764 -1.53213    -3.09944   -0.479377   1.48232    0.954088  
C  1.22301  -2.07966    -2.04357   -0.310813  -0.6482     0.0133996 
C  1.56575  -1.34745    -0.939213   0.129352  -0.0779092  0.922244  
C  1.20216  -0.0105931  -0.822636  -0.118266   0.230272  -0.00715928
C  1.52577   0.839676    0.322762   0.400675  -0.0660965  0.763562  
C  1.24608   0.581258    1.62086    0.224373  -0.540782  -0.976339  
C  1.64961   1.35447     2.76538   -0.0744066  0.766227   0.0389645 
C  2.35973   2.56916     2.66028    0.112674  -0.502766   0.287009  
C  2.80165   3.24396     3.78548   -0.753209  -0.544056  -0.303585  
C  2.41872   2.76123     5.02505   -0.191531  -0.355313  -0.166663  
N  2.83966   3.458       6.19394    0.986079   0.449273   0.834079  
O  3.93969   3.19041     6.64509   -0.263543  -0.183787  -0.275055  
O  2.12071   4.30794     6.66093   -0.460755   0.0541903 -0.0732014 
C  1.65442   1.61048     5.15771    0.0578828 -0.0102527  0.521644  
C  1.26652   0.912646    4.03417    0.338301   0.148151   0.20167   
C  0.502239  0.564029   -1.89053    0.266306  -0.100687   0.0984962 
C  0.139837 -0.168672   -2.98978    0.472673  -0.568366  -0.0958622 
H  0.628562 -4.21753    -4.52432    0.107168  -0.618318   0.186964  
H  2.09204  -3.28496    -4.08639   -0.743207   0.417238  -0.00861402
H  1.28352  -3.07503    -5.64573    0.377893  -0.129153  -0.459443  
H -1.13297  -2.01884    -5.7997    -0.157611  -0.358909   0.163677  
H -1.66347  -3.27744    -4.61253    0.240952   0.192693   0.0724177 
H -1.7218   -1.50051    -4.21931   -0.0885828 -0.557363  -0.145208  
H  1.3787   -3.15133    -2.02116    0.297574   0.114044  -0.109436  
H  2.09834  -1.86784    -0.135261  -0.184345   0.418088  -0.207307  
H  2.10523   1.7347      0.0791897 -0.400506  -0.134206  -0.0188659 
H  0.731179 -0.342944    1.88158   -0.0356036  0.179958  -0.230286  
H  2.61817   2.93555     1.68551    0.0738518  0.114061  -0.109468  
H  3.35402   4.14847     3.71899    0.357611   0.457027  -0.125404  
H  1.4069    1.2687      6.16577   -0.0378121  0.06911   -0.421922  
H  0.706397  0.00455589  4.16191   -0.113557  -0.128723  -0.112537  
H  0.26374   1.60913    -1.84754   -0.142105   0.267588   0.0433739 
H -0.315829  0.310263   -3.8319    -0.35281    0.124876  -0.144892  
36
Energy=-233.361631645 Properties=species:S:1:pos:R:3:forces:R:3
C  6.89628  -0.538507  0.728451   0.78734     -0.369186    0.205036 
N  5.96064   0.498203  1.02776    0.986028     0.177108   -0.350628 
C  6.46131   1.83917   1.19599   -0.309161    -0.0901932   1.11406  
C  4.66293   0.232406  0.749919  -1.61168      0.547867    0.250279 
C  4.27469  -0.596101 -0.297102   0.387074     0.209188   -0.447376 
C  2.95959  -0.86968  -0.559533  -0.661268    -0.463956   -0.514452 
C  1.94358  -0.322772  0.216086  -0.318729     0.45804     0.528642 
C  0.509042 -0.556632  0.0421778 -0.486819    -0.41696    -0.703871 
C -0.454484  0.350041 -0.239985   1.09921     -0.0928291   0.115095 
C -1.84026   0.084874 -0.522701  -0.344074    -0.464837    0.498248 
C -2.41147  -1.20132  -0.421659  -0.0549283    0.283407   -0.443984 
C -3.72761  -1.43449  -0.7824     0.812821     0.619177    0.366799 
C -4.50986  -0.34552  -1.12656   -0.0314735    0.00789808 -0.0026068
N -5.87204  -0.585421 -1.46714   -0.785679     0.693618   -0.125445 
O -6.72809   0.129235 -0.975552   0.341258     0.0665876   0.0979545
O -6.11435  -1.45263  -2.27125    0.142123    -0.632674   -0.17635  
C -3.99567   0.943072 -1.16031   -0.40982      0.320658   -0.105234 
C -2.66913   1.15933  -0.854871  -0.341757    -0.180033   -0.300497 
C  2.31892   0.489938  1.29271    0.119265     0.0722979  -0.256061 
C  3.63242   0.782713  1.54866    0.459107    -0.582348   -0.245676 
H  7.8989   -0.133563  0.817645   0.200204     0.0027386  -0.275232 
H  6.79204  -1.07341  -0.228676   0.0678588    0.446307    0.227264 
H  6.80372  -1.26737   1.52961   -0.000724262 -0.529032    0.0730974
H  7.4044    1.79572   1.77121   -0.305919     0.0788906  -0.391811 
H  6.60873   2.39921   0.262049  -0.0774545   -0.152756    0.134415 
H  5.72533   2.33153   1.85281    0.346348     0.314524   -0.46551  
H  5.02031  -0.904371 -1.01976   -0.140853    -0.259361    0.169569 
H  2.73994  -1.49969  -1.4288    -0.135476     0.268479    0.389671 
H  0.237389 -1.61527   0.0827321  0.0162648    0.235634   -0.0854502
H -0.182799  1.39919  -0.35281    0.115685    -0.198971    0.150783 
H -1.78878  -2.02284  -0.12405    0.0384819   -0.162562    0.0614211
H -4.16314  -2.40155  -0.729631  -0.167172    -0.561218   -0.0264693
H -4.65977   1.75591  -1.46448    0.282531    -0.234356    0.211678 
H -2.28326   2.1599   -0.922986   0.170652     0.106179    0.0427241
H  1.55409   0.873968  1.93965   -0.19817      0.152052    0.119274 
H  3.90212   1.33207   2.42709    0.00890257   0.33062     0.160645 
36
Energy=-233.81284108 Properties=species:S:1:pos:R:3:forces:R:3
C -4.36332   -0.817175    0.29708   0.349154   0.0155313   0.459895 
N -3.61244   -0.13149    -0.73417  -0.540597   0.347806    0.129671 
C -4.38775    0.575153   -1.72563   0.309433   0.676242   -0.21554  
C -2.25417    0.0285456  -0.620724 -1.03656   -0.296259   -0.428081 
C -1.68138   -0.0900239   0.62879   1.58687    0.397281    0.556467 
C -0.305748  -0.00588176  0.754772  0.0548296 -0.496623    0.45812  
C  0.520388   0.113166   -0.369602  0.39038    0.142195    0.369758 
C  1.95506    0.15684    -0.324503  0.251269   0.308828    0.989912 
C  2.72495    0.270972    0.791829  0.0441877 -0.384158   -0.805961 
C  4.16662    0.20758     0.744974 -0.444268   0.225526    0.0469555
C  4.90583    0.0803147  -0.428611  0.306405  -0.309265   -0.282447 
C  6.27524   -0.0555898  -0.366853  0.285048  -0.438731   -1.14141  
C  6.95806   -0.00984804  0.825089 -0.564616   0.528956    1.55174  
N  8.3808    -0.0508701   0.862263 -0.236812   0.152512    0.420076 
O  8.95697   -0.305015   -0.176653  0.276683  -0.0392281   0.0541793
O  8.91871    0.202154    1.93231   0.0192524 -0.198392   -0.483117 
C  6.21411    0.202436    2.02658   1.45738   -0.19192    -0.200125 
C  4.86093    0.269448    1.9651   -0.231479   0.0783407  -0.210845 
C -0.0910425  0.218392   -1.6134    0.542292   0.122608   -1.15759  
C -1.43991    0.179301   -1.75509  -1.00679    0.0565127  -0.380362 
H -4.93442   -1.61919    -0.155798 -0.349695  -0.0680299  -0.186328 
H -5.04819   -0.19289     0.922367  0.488995  -0.106231   -0.617238 
H -3.63953   -1.29422     0.972006 -0.444133   0.0192754  -0.189962 
H -3.83164    1.43989    -2.1448   -0.0758857 -0.402721    0.415299 
H -4.62962   -0.0462767  -2.58687  -0.313274  -0.245462    0.0495057
H -5.29566    0.991076   -1.26151   0.16326   -0.323647   -0.201357 
H -2.25465   -0.147699    1.53293  -0.115511  -0.00404995  0.0704179
H  0.124101  -0.147677    1.75437  -0.100497   0.242714   -0.535258 
H  2.46921    0.168196   -1.27252  -0.179877  -0.111248   -0.114487 
H  2.31097    0.319171    1.78533  -0.209319   0.0264447  -0.0363237
H  4.46592    0.0150641  -1.41742  -0.128032   0.0901388   0.302706 
H  6.84065   -0.269933   -1.28458  -0.213911   0.293576    0.434811 
H  6.74335    0.290745    2.98669  -0.210166  -0.10514    -0.625881 
H  4.28693    0.393607    2.85877  -0.144045   0.0389671   0.368033 
H  0.51935    0.321      -2.5277   -0.237539  -0.0766885   0.632854 
H -1.90734    0.223316   -2.74623   0.257572   0.0343375   0.501909 
36
Energy=-232.755362802 Properties=species:S:1:pos:R:3:forces:R:3
C  6.52444   1.82468     1.12108   0.485754   0.230773  -0.24854  
N  5.96139   0.576089    0.648313 -0.0432621  0.0626498  0.68722  
C  6.85499  -0.534997    0.420686 -0.111004  -0.0748168 -1.0395   
C  4.60046   0.40492     0.692261  0.778043  -0.0258116 -0.455196 
C  3.86458   1.21014     1.53697  -1.59336   -0.360465   0.388186 
C  2.48464   1.10506     1.54233  -0.952556   0.402793  -0.0656283
C  1.81748   0.258358    0.648526  0.0791102 -0.280805  -1.75227  
C  0.408553  0.106956    0.294011 -1.85389    0.737532   0.598712 
C -0.322889 -0.00303832 -0.84829   1.76238    0.623696   0.322146 
C -1.76072  -0.167184   -1.04125  -0.437964  -0.256019   1.44142  
C -2.70849   0.817121   -1.31109   0.365319   0.23616    0.149926 
C -4.05044   0.530295   -1.19088  -0.709871   0.908039  -0.107573 
C -4.49958  -0.727735   -0.867307  1.10671   -1.45405   -0.208559 
N -5.88887  -1.04008    -0.864767 -0.146478   0.498437   0.475759 
O -6.20215  -2.19701    -0.666608 -0.216809   0.12288   -0.145127 
O -6.66644  -0.10726    -1.01844   0.160698  -0.597515  -0.034301 
C -3.53508  -1.76337    -0.668985 -1.70058   -0.0671056 -0.049192 
C -2.21468  -1.4587     -0.724177  0.159731   0.293833  -0.183809 
C  2.59086  -0.529614   -0.195829  0.167588  -0.80055   -0.829214 
C  3.94646  -0.471899   -0.188656  1.23795   -0.253136  -0.0711013
H  7.44115   1.59066     1.64963   0.209176   0.121826   0.3463   
H  5.89299   2.4848      1.76551   0.548849  -0.867672  -0.686498 
H  6.81635   2.40566     0.235524 -0.0441174  0.183882   0.0777325
H  7.18779  -0.55242    -0.638409 -0.102154   0.0219838  0.193497 
H  7.7737   -0.465942    1.00175  -0.218548   0.0135513  0.319318 
H  6.33918  -1.49217     0.595169  0.210859   0.386029   0.192211 
H  4.3109    1.85332     2.26947  -0.0410905  0.0304074  0.0250668
H  1.92399   1.78866     2.19227   0.0672704 -0.442678  -0.246348 
H -0.14207   0.172901    1.21904  -0.85669    0.0167189  0.190426 
H  0.123537 -0.0272312  -1.82853   0.789489   0.158563  -0.149419 
H -2.46215   1.84412    -1.55626   0.35631   -0.231258   0.0633765
H -4.78867   1.33804    -1.29286   0.333941  -0.444205  -0.122987 
H -3.87227  -2.78852    -0.456672  0.0779473  0.645943  -0.0922271
H -1.47984  -2.21446    -0.544282  0.220802  -0.282622   0.132234 
H  2.10919  -1.21756    -0.912616  0.196094   0.502815   0.496073 
H  4.54306  -1.07001    -0.888026 -0.285647   0.240191   0.387882 
36
Energy=-233.193972067 Properties=species:S:1:pos:R:3:forces:R:3
C  2.74064  -4.12566  -3.61271   0.658733   -0.701515  -0.0994498 
N  3.07151  -3.85067  -2.2285   -0.452633    0.0120939  0.384495  
C  4.14058  -4.57943  -1.58773   0.295522   -0.539825  -0.817971  
C  2.50489  -2.75805  -1.62147   0.130701   -0.789143   0.0375675 
C  2.02265  -1.74069  -2.41887  -0.39127     1.11398    0.391864  
C  1.38129  -0.664445 -1.83093  -0.87581     0.560419   0.234929  
C  1.13869  -0.628531 -0.45226   1.06665    -0.443179   0.0710738 
C  0.52911   0.384487  0.384693 -0.220282    2.04604   -0.147565  
C  1.09027   1.45329   1.01296  -0.800916   -1.02884   -1.44717   
C  0.291127  2.54638   1.51888   0.00277115 -0.267947   0.759971  
C -0.983933  2.89297   1.07839  -0.0388831   0.0411017 -0.318387  
C -1.62973   3.97813   1.62878  -0.940549    0.340914  -0.671315  
C -1.07986   4.7087    2.65494   1.3045     -0.658402   1.02399   
N -1.806     5.75241   3.29607  -0.219612    0.190796  -0.546346  
O -1.1865    6.48798   4.0384   -0.242014    0.011562   0.132348  
O -2.9928    5.85779   3.0154    0.503927    0.067222   0.315338  
C  0.192766  4.30902   3.16757  -0.905022    1.2781     0.358298  
C  0.851763  3.28097   2.5775   -0.0270255  -0.157297  -0.328989  
C  1.6289   -1.67628   0.318373  0.0239766  -0.234647   1.08083   
C  2.29621  -2.72109  -0.233074  0.563101   -0.992392  -0.340135  
H  3.36418  -3.49713  -4.23771   0.0704907   0.226865  -0.574101  
H  1.67864  -4.0312   -3.94888   0.750905    0.113143   0.907297  
H  3.05746  -5.1609   -3.79944  -0.205087    0.10733   -0.0566762 
H  5.06959  -4.54235  -2.19461  -0.326048    0.0669727 -0.00231987
H  4.42531  -4.17994  -0.615232 -0.426924   -0.0100852 -0.131567  
H  3.86135  -5.64252  -1.52027   0.114774    0.154684   0.279659  
H  2.20367  -1.68767  -3.47427  -0.023806   -0.192225  -0.135205  
H  0.969855  0.107576 -2.49333   0.272773   -0.135844   0.474926  
H -0.542167  0.284473  0.459332 -0.340849    0.122102   0.0299558 
H  2.15395   1.62205   1.04256   0.132244   -0.228658  -0.0730662 
H -1.49959   2.39561   0.264605  0.358978   -0.150614   0.103983  
H -2.58381   4.31578   1.20033   0.370784   -0.250205   0.348045  
H  0.630635  4.84868   4.02006  -0.356377   -0.232846  -0.501566  
H  1.82009   2.99112   2.92661   0.33398    -0.0646497  0.184209  
H  1.46803  -1.68765   1.41064   0.0234317   0.157406  -0.663209  
H  2.6426   -3.56059   0.381779 -0.185131    0.467594  -0.263743  
36
Energy=-233.446335758 Properties=species:S:1:pos:R:3:forces:R:3
C  5.98037    1.02545  -2.72311   0.744933   -0.181638   -0.301537  
N  5.36987   -0.26485  -2.47093  -0.0362674   0.382707   -0.608584  
C  6.13438   -1.45366  -2.76504  -0.661647   -0.598929   -0.338871  
C  4.20096   -0.310792 -1.75336   0.53731    -0.354711   -0.82417   
C  3.88867    0.75769  -0.938349 -1.01295     0.193202    1.03049   
C  2.68047    0.76519  -0.263435 -0.254024    0.554529   -0.0495535 
C  1.73446   -0.248984 -0.45685   0.0258383   0.258857    0.3412    
C  0.446416  -0.30054   0.176255 -0.437288    0.648135    1.44523   
C  0.0511623  0.423604  1.25854   0.412536   -0.536517   -0.547536  
C -1.26819    0.382158  1.85253  -0.296643   -0.232724   -0.321162  
C -2.005     -0.78525   2.03744  -0.0518935  -0.0990844  -0.402848  
C -3.32067   -0.711137  2.43878  -0.882696   -0.903864   -0.15728   
C -3.92734    0.488173  2.72631   1.26698     1.55083     0.172049  
N -5.25425    0.547928  3.23923  -0.409084   -0.00986518  0.476534  
O -6.13885    0.110339  2.53077   0.00494032  0.0201816   0.220712  
O -5.40251    1.00236   4.36612   0.0470401  -0.118846   -0.799741  
C -3.15324    1.68445   2.61761  -1.5732     -0.362215    0.628892  
C -1.8791     1.60996   2.15896   0.545596   -0.347068    0.0649408 
C  2.07882   -1.30379  -1.29396  -0.764738   -0.956623   -0.321436  
C  3.27464   -1.35102  -1.93336   0.87779    -0.283539   -0.495929  
H  6.51291    1.32587  -1.82833   0.260554    0.500328    0.278846  
H  5.33916    1.87477  -3.06556   0.0207726  -1.08803     0.347623  
H  6.7429     0.852563 -3.49488  -0.206983    0.246967    0.0354765 
H  5.55693   -2.14397  -3.41524   0.120676    0.25873     0.217089  
H  7.04302   -1.23608  -3.32492  -0.0166957   0.173267    0.329992  
H  6.35411   -2.0139   -1.8428    0.173638    0.217886   -0.187076  
H  4.5788     1.54816  -0.718555  0.150514    0.107839   -0.194218  
H  2.44066    1.64802   0.342512  0.0404097  -0.56017    -0.14739   
H -0.256845  -1.02189  -0.208825 -0.0513047  -0.0552895  -0.164699  
H  0.692133   1.13545   1.75169   0.31199     0.165116   -0.276572  
H -1.62902   -1.7792    1.82247   0.298467    0.309108   -0.00227729
H -3.92945   -1.62552   2.47255   0.329268    0.40127     0.168959  
H -3.60292    2.65089   2.8887    0.176056   -0.598366   -0.182053  
H -1.29728    2.49914   2.03902   0.148896    0.361491   -0.0702596 
H  1.36788   -2.12974  -1.47123   0.306643    0.56549     0.193257  
H  3.51728   -2.16924  -2.62215  -0.145429    0.371548    0.441897  
36
Energy=-232.534295703 Properties=species:S:1:pos:R:3:forces:R:3
C  6.31411  -2.4444    0.53982   0.396429    -0.602333   0.739709 
N  4.96609  -2.97535   0.585406  0.578003    -0.255599   0.0404533
C  4.78035  -4.32303   1.06926  -0.37854     -0.498746  -1.00678  
C  3.90247  -2.1306    0.389293  0.460695    -0.629531  -0.303019 
C  4.08602  -0.781474  0.612011 -1.17659      0.955347  -0.0330658
C  3.04881   0.096329  0.349349 -0.381832     0.685914  -0.416909 
C  1.8473   -0.347904 -0.216271  0.243693    -0.668156   0.809763 
C  0.643225  0.388256 -0.526501 -1.59062      2.12916    0.7035   
C -0.294112  0.883531  0.326764  0.367277    -0.137357   1.34823  
C -1.37675   1.86324   0.161151  0.634721    -0.591251  -2.10661  
C -2.58199   2.06603   0.829131  0.373374    -0.702336   0.206238 
C -3.52614   2.91803   0.299754 -1.06896      0.0719781  0.260394 
C -3.29681   3.63377  -0.850978  1.88525     -0.0410162 -0.368493 
N -4.23941   4.59504  -1.31473  -0.711253     0.0127232 -0.745538 
O -3.93793   5.76895  -1.23142  -0.096401    -0.338736  -0.0421644
O -5.27388   4.15747  -1.80132   0.465408     0.389017   0.438597 
C -2.03033   3.49286  -1.49774  -1.38672      1.20709   -0.323477 
C -1.13136   2.60335  -1.00788  -0.390291     0.334122   0.11753  
C  1.70204  -1.7124   -0.437632 -0.87559     -0.513104  -0.499524 
C  2.6913   -2.5951   -0.149086  0.813991    -0.933694   0.205571 
H  6.30287  -1.41954   0.891981  0.400033    -0.033478  -0.178937 
H  6.8787   -2.49023  -0.423977 -0.85491     -0.167777   0.38938  
H  6.8794   -3.02214   1.28388   0.243141     0.138902  -0.22862  
H  4.83457  -5.0462    0.228532 -0.0351266    0.120181   0.145891 
H  5.56215  -4.63711   1.7596   -0.09396      0.305061   0.231768 
H  3.77951  -4.44356   1.51254   0.456971     0.179859   0.0501896
H  4.96515  -0.378392  1.0747    0.000492607  0.120316  -0.0376851
H  3.2385    1.16734   0.494299 -0.345952    -0.443446   0.0526038
H  0.507508  0.602461 -1.57479  -0.0402291   -0.0916149 -0.331169 
H -0.281419  0.68897   1.38636   0.773063    -0.721704   0.365631 
H -2.87004   1.53955   1.7321    0.360997    -0.116127  -0.102408 
H -4.51779   2.98685   0.768535  0.554568     0.0763382 -0.0927315
H -1.806     4.09154  -2.3927   -0.23791     -0.311444   0.489953 
H -0.192542  2.46058  -1.49959   0.157255     0.139716  -0.203293 
H  0.769583 -2.10996  -0.875279  0.483497     0.396653   0.266062 
H  2.57819  -3.66419  -0.365973  0.0160232    0.535078   0.158963 
36
Energy=-233.031859452 Properties=species:S:1:pos:R:3:forces:R:3
C  6.44709   1.99693  -0.259346 -0.473591    0.311005   0.137243  
N  6.01515   0.636708 -0.013017  0.705555    0.353595   0.474887  
C  7.04033  -0.306567  0.366516 -0.0254472  -0.80629   -0.752602  
C  4.68166   0.341321  0.12074   0.966868   -0.045351  -0.354129  
C  3.80975   1.3661    0.425766 -1.55763    -0.0550533  0.505006  
C  2.45242   1.10424   0.492241 -0.223881    0.537715  -0.440394  
C  1.94039  -0.159704  0.174194 -0.301624    0.515256   0.241613  
C  0.538256 -0.470578  0.118711 -1.44773     0.758651   0.599876  
C -0.502961  0.405561  0.133016  0.203744    1.26727   -1.44979   
C -1.92927   0.179045 -0.132097  0.682528   -1.70619    0.927387  
C -2.91619   0.870844 -0.830192  0.732629    0.534995   0.343716  
C -4.21881   0.42367  -0.802781 -0.999564    0.492743  -0.201484  
C -4.57797  -0.731908 -0.151081  1.75262    -1.04192    0.452277  
N -5.90456  -1.24507  -0.216368 -0.824838   -0.245198  -0.390456  
O -6.69592  -0.831009  0.607161  0.0645255  -0.225304  -0.208732  
O -6.16     -2.03385  -1.1169    0.202176    0.507413   0.748771  
C -3.55645  -1.49093   0.498921 -1.8227     -0.331787  -0.195565  
C -2.28833  -1.01073   0.52374  -0.50901    -0.0168043 -0.292055  
C  2.84755  -1.16493  -0.139712 -0.415821   -1.23334   -0.126339  
C  4.18523  -0.939765 -0.170682  1.13261    -0.0368407 -0.0276359 
H  7.12665   2.00289  -1.10353   0.374551   -0.0547886 -0.0943278 
H  6.92495   2.53787   0.594357 -0.283194   -0.624351  -0.333621  
H  5.56489   2.57492  -0.566916  0.426528   -0.0672817  0.00379554
H  7.38908  -0.8768   -0.520016 -0.104705    0.110693   0.154511  
H  7.93466   0.175948  0.758632 -0.281351    0.179921   0.249647  
H  6.64245  -1.05199   1.07273   0.188787    0.406938  -0.0473211 
H  4.1354    2.34624   0.713366  0.127389    0.0956393  0.0244138 
H  1.77994   1.94763   0.693523  0.221163   -0.562636   0.0808717 
H  0.292022 -1.51884   0.179777  0.126336   -0.221339  -0.48552   
H -0.368014  1.47443   0.125237  0.846001    0.314218  -0.0258452 
H -2.74404   1.80076  -1.36043   0.346496   -0.151194   0.110487  
H -5.01114   1.03389  -1.25853   0.448011   -0.353888   0.0372068 
H -3.81187  -2.44356   0.98571   0.0365371   0.562844  -0.257257  
H -1.51876  -1.54904   1.03514   0.00193404 -0.199151   0.246708  
H  2.49085  -2.17932  -0.39039   0.0568663   0.650566   0.151052  
H  4.88692  -1.73182  -0.458893 -0.372753    0.379252   0.193604  
36
Energy=-233.003100955 Properties=species:S:1:pos:R:3:forces:R:3
C  5.47718  -1.07763    3.44791    0.0461175  0.443307   0.896186 
N  4.11313  -1.55998    3.53173    0.485375  -0.605699   0.0854319
C  3.7496   -2.40556    4.64446    0.912256  -0.771023   0.0389615
C  3.14902  -1.05145    2.69791    0.584128  -0.77724    0.298512 
C  3.35771   0.190026   2.13345   -1.05145    0.930267  -0.648411 
C  2.43351   0.689097   1.23228    0.321355   0.113525  -0.743398 
C  1.33572  -0.0759445  0.819414   0.825876   0.38467   -0.211297 
C  0.428344  0.283446  -0.242638  -0.475121   1.56435   -1.30907  
C  0.686692  0.822446  -1.46521    1.22265   -1.35997   -0.512002 
C -0.216796  1.0289    -2.60305   -1.09387    0.334846   1.62129  
C -0.145469  0.756699  -3.96714    0.769396   0.147229   0.237925 
C -1.16144   1.16444   -4.80327    0.259065  -0.0523372 -1.06112  
C -2.29013   1.7875    -4.3269    -0.485238  -0.116992   1.68901  
N -3.38564   2.09749   -5.18213    0.408168   0.135424  -0.436146 
O -4.18603   2.92077   -4.78526   -0.205082  -0.146093  -0.119357 
O -3.41425   1.54378   -6.27344   -0.174597   0.28128    0.460349 
C -2.4073    1.99697   -2.91817   -1.07232    0.497763  -1.20447  
C -1.37494   1.65266   -2.10884   -0.353555  -0.0782652 -0.453852 
C  1.16356  -1.32672    1.40069   -1.20296   -0.57764   -0.182237 
C  2.03567  -1.81806    2.31669    0.528181  -0.470952   0.833208 
H  5.57586  -0.403852   2.60484    0.179594  -0.308842  -0.168615 
H  6.30058  -1.83266    3.4067    -1.0301     0.116361  -0.013529 
H  5.62854  -0.469795   4.35045    0.48819    0.0453415  0.0282544
H  4.65618  -2.71048    5.20826   -0.316299   0.199653  -0.479775 
H  3.11278  -1.91745    5.38108   -0.319025   0.136672  -0.208969 
H  3.29376  -3.33607    4.27155   -0.0664868  0.25901    0.300854 
H  4.15597   0.841535   2.42967    0.105901   0.037067   0.0868775
H  2.64822   1.65924    0.766686  -0.367477  -0.391642   0.219501 
H -0.606259  0.234833   0.0580997 -0.332197  -0.587656  -0.190056 
H  1.68579   0.962868  -1.84315    0.713923  -0.248945   0.541162 
H  0.705982  0.287836  -4.44747    0.0579585 -0.0172101  0.402283 
H -1.04791   1.04952   -5.89035   -0.147181  -0.12132    0.55088  
H -3.32222   2.4499    -2.50894    0.474262  -0.213401  -0.378642 
H -1.43222   1.83401   -1.05652   -0.13206    0.164167   0.240569 
H  0.308632 -1.96281    1.11167    0.472121   0.485288   0.0261577
H  1.9095   -2.82291    2.73757   -0.0295078  0.569001  -0.236468 
36
Energy=-232.839375639 Properties=species:S:1:pos:R:3:forces:R:3
C -4.46803   0.651554 -0.35621   -0.729614   0.258257   0.360656 
N -3.49141   1.10635   0.613648  -0.394759   0.526235  -0.614608 
C -3.95698   1.87564   1.74307    0.741115   0.582724   0.168113 
C -2.21625   0.602959  0.550979  -0.471675   0.78463    0.105676 
C -2.01589  -0.598205 -0.0974745  1.10731   -0.781436   0.137904 
C -0.728662 -1.08706  -0.236708   0.839034  -0.327394  -0.533896 
C  0.379571 -0.34681   0.193104   0.137879   1.53647   -0.443096 
C  1.80969  -0.524695 -0.0344315  1.46147   -1.29949   -1.11267  
C  2.81483   0.196191 -0.601846  -2.15374   -0.174787   0.144555 
C  4.21419  -0.166236 -0.772028   0.3812    -1.02666    0.741775 
C  4.734    -1.02292  -1.73941   -0.405419  -0.16603    0.0656648
C  6.02937  -1.47841  -1.62937    0.400758  -0.758767  -0.771541 
C  6.86223  -1.06603  -0.616769  -0.496934   1.35446    0.918501 
N  8.22748  -1.4686   -0.580434   0.194067   0.0898724  0.589263 
O  8.73455  -1.82452  -1.62547    0.03653   -0.0883353  0.207409 
O  8.79738  -1.39727   0.500539  -0.103036  -0.0892521 -0.606561 
C  6.36147  -0.123477  0.333473   1.59595   -0.774608  -0.16552  
C  5.06576   0.269807  0.2572    -0.391318   0.0975345 -0.435533 
C  0.140316  0.864238  0.831907   0.455531   0.90155    0.480749 
C -1.11616   1.3425    1.01513   -1.04332    0.497026   0.438544 
H -4.75206  -0.362423 -0.0999669 -0.298286  -0.479383  -0.229457 
H -4.2162    0.693277 -1.44461    0.393592   0.145984   1.02424  
H -5.35978   1.27327  -0.19739    0.137474  -0.132315  -0.291489 
H -3.32679   2.77688   1.89595   -0.17197   -0.345075  -0.105188 
H -4.96521   2.26066   1.59598    0.0229311 -0.351811  -0.0118054
H -3.88167   1.28845   2.67163   -0.256645   0.065059  -0.169244 
H -2.81904  -1.23128  -0.419343  -0.161328   0.0880231 -0.127681 
H -0.596323 -2.02234  -0.795095   0.133336   0.351098   0.353686 
H  2.04577  -1.53248   0.268633   0.698798  -0.463193  -0.0140322
H  2.6755    1.194    -0.983583  -0.607062   0.356747   0.0459786
H  4.15857  -1.42219  -2.56704   -0.247164   0.259893   0.258855 
H  6.39701  -2.24148  -2.32966   -0.102237   0.495587   0.238142 
H  7.0243    0.25759   1.12413   -0.302846  -0.329059  -0.476482 
H  4.66558   0.948079  0.980619  -0.108963   0.211934   0.306641 
H  0.982622  1.47926   1.1943    -0.428027  -0.473337  -0.313507 
H -1.28839   2.31832   1.48514    0.137363  -0.542157  -0.164046 
36
Energy=-232.485584211 Properties=species:S:1:pos:R:3:forces:R:3
C -2.94243    2.68308   -3.00413   -0.884809   -0.301745   -0.0274757 
N -2.72402    2.39445   -1.60075   -0.0250457   0.730991    0.0371735 
C -3.72188    2.86621   -0.67059    0.133704   -0.380815    0.615057  
C -1.71617    1.54318   -1.22266   -0.410506    0.950338   -0.00461379
C -1.2397     0.637976  -2.1484     0.882816   -1.31886     0.414321  
C -0.174365  -0.178797  -1.81184    0.922071   -0.401291   -0.195463  
C  0.481914  -0.0462524 -0.581953   0.936888    1.35075     0.79594   
C  1.72158   -0.606841  -0.048945   1.13189    -1.32708    -0.835302  
C  2.77345   -0.16944    0.695516  -1.81826     0.829943    1.22554   
C  3.81275   -0.954438   1.36934   -0.0845206  -1.05949    -1.57473   
C  4.27273   -1.03315    2.68165   -0.400526    0.864434   -0.331014  
C  5.34225   -1.84568    2.98736    0.734147   -0.0757033   0.860271  
C  5.94553   -2.64085    2.04247   -1.27647    -0.042834   -1.66279   
N  6.9784    -3.55849    2.38681    0.48947    -0.617218    0.576654  
O  8.12281   -3.19057    2.21106   -0.202139   -0.265961   -0.0182647 
O  6.64071   -4.63149    2.86953    0.267668    0.777421   -0.419722  
C  5.42658   -2.62686    0.711068   1.48799    -0.956309    0.787499  
C  4.41652   -1.77606    0.402387   0.107678   -0.187328    0.411039  
C -0.0185668  0.884006   0.321423  -0.0853369   0.623716    1.06642   
C -1.08744    1.66629    0.0271781 -0.993127    0.6505      0.0389102 
H -2.21438    2.14914   -3.60358    0.105007    0.409275   -0.0512675 
H -2.96226    3.75337   -3.32638    0.157999   -0.608248    0.79436   
H -3.92166    2.24596   -3.24285   -0.125923    0.219862   -0.376995  
H -3.58069    2.42887    0.340123   0.0745377   0.00204845 -0.674678  
H -3.67142    3.94365   -0.518994  -0.170531    0.198067   -0.284434  
H -4.72404    2.55276   -1.0024     0.164089    0.286346   -0.054118  
H -1.71532    0.460484  -3.0927    -0.0436538  -0.0277831  -0.0811623 
H  0.210882  -0.85765   -2.58308   -0.0966659   0.139289    0.472682  
H  1.78235   -1.6134    -0.43152    0.430538   -0.722611    0.240771  
H  2.83752    0.833016   1.08505   -0.609926    0.59748    -0.159288  
H  3.88064   -0.436585   3.49768   -0.230276    0.0430548  -0.316518  
H  5.77299   -1.81746    3.99806   -0.372252   -0.122262   -0.421334  
H  5.86201   -3.29037   -0.0504084 -0.151442    0.369493    0.478222  
H  4.03944   -1.72824   -0.597142   0.00947503 -0.0445637  -0.315198  
H  0.461757   1.01879    1.3064    -0.226836   -0.171213   -0.698058  
H -1.44708    2.42398    0.73382    0.172279   -0.411689   -0.312439  
36
Energy=-233.269088917 Properties=species:S:1:pos:R:3:forces:R:3
C -2.39287   -3.22546   -2.83714  -0.0241189 -0.249328  -0.217972 
N -1.9564    -1.88427   -3.16778  -0.247239   0.378968   0.236567 
C -2.64167   -1.1686    -4.21788  -0.75247   -0.517283  -0.180129 
C -1.08202   -1.23731   -2.33095  -0.30298   -0.329075  -0.809643 
C -0.960923  -1.68801   -1.03263   0.762206   0.640073   1.19418  
C -0.0317198 -1.09769   -0.193922  0.330086  -0.351616   0.339586 
C  0.84428   -0.110264  -0.661363 -0.287262  -0.0392802  0.353972 
C  1.84963    0.546689   0.126864  0.514403   0.23243    2.15836  
C  1.85685    0.670131   1.4821   -0.919355  -0.0763206 -0.228698 
C  2.85051    1.23351    2.39548   0.99681    0.266162  -1.21213  
C  2.79791    2.41487    3.13138  -0.357263   0.0581335 -0.268208 
C  3.94215    2.91234    3.71514  -0.139283   1.00079    0.522957 
C  5.14215    2.24553    3.64849   0.0713694 -1.76638   -0.385457 
N  6.28933    2.70695    4.35471  -0.133008   0.604655  -0.161952 
O  7.36612    2.24945    4.02743   0.0663614  0.0192171  0.275063 
O  6.10917    3.56465    5.20927   0.257051  -0.440456  -0.30253  
C  5.18559    0.991637   2.96439   1.22775    0.84324    0.856203 
C  4.07146    0.54041    2.33632  -0.220766   0.13816    0.0888102
C  0.700923   0.310983  -1.97816   0.751999   0.828485  -0.552131 
C -0.230922  -0.225884  -2.80549  -0.636412  -0.270993  -0.75206  
H -3.23199   -3.46781   -3.47872  -0.254301  -0.0528746  0.0349782
H -2.67432   -3.4386    -1.77642   0.0685878  0.462367  -0.892927 
H -1.58313   -3.91553   -3.11117  -0.0294882 -0.0434621  0.2073   
H -3.73171   -1.10655   -4.01614   0.275944  -0.134591   0.0795411
H -2.31817   -0.134463  -4.3289    0.265074  -0.317206   0.0517181
H -2.53632   -1.72694   -5.1612    0.104439   0.34076    0.0492653
H -1.62091   -2.4141    -0.600611  0.0202056 -0.127242  -0.0528146
H  0.0724579 -1.50622    0.81915  -0.0235511  0.412673  -0.394238 
H  2.65583    1.0226    -0.408635  0.0744984  0.0650648 -0.149042 
H  1.07481    0.275643   2.10944  -0.737969  -0.278717  -0.367215 
H  1.90861    3.02695    3.23154  -0.0785759 -0.333279  -0.251435 
H  3.9198     3.90018    4.19631  -0.0128    -0.560406  -0.081614 
H  6.12301    0.416911   2.93924  -0.472603   0.442053   0.0628729
H  4.09599   -0.379128   1.791     0.0669462 -0.295682  -0.206781 
H  1.36434    1.09216   -2.38888  -0.313554  -0.453827   0.386881 
H -0.306505   0.0878041 -3.85367   0.0892643 -0.0952155  0.568717 
36
Energy=-233.300688929 Properties=species:S:1:pos:R:3:forces:R:3
C  4.21092   0.269832   4.85728   0.00517775 -0.0112849 -1.32367   
N  3.17779   1.19514    4.38045   1.02242    -0.427886   2.02743   
C  2.98441   2.43228    5.08539  -0.808993   -0.0949804 -0.279513  
C  2.58282   0.927895   3.18288  -0.645469    0.0104885 -1.43163   
C  3.28421   0.864687   1.95869  -0.420602   -0.111557   0.0568196 
C  2.64771   0.54725    0.771382 -1.69628     0.595002   1.02742   
C  1.21243   0.401348   0.736393  1.70988    -0.189904  -1.10342   
C  0.480563  0.0757338 -0.495155 -0.394372   -0.223729   1.17974   
C  0.928021 -0.439324  -1.64874   1.14573     0.193264  -0.018559  
C  0.148613 -0.84852   -2.78532   0.0856789   0.0277862  0.194956  
C -1.21515  -0.570593  -2.92736  -0.849182    0.521826  -0.204835  
C -1.89361  -0.90117   -4.08843   0.663491   -0.337736   0.199302  
C -1.19846  -1.52028   -5.12867   0.364142    0.369176   0.549584  
N -1.86254  -1.72477   -6.36772  -0.783937   -0.0485373  0.324023  
O -3.07672  -1.54587   -6.41184   0.691815   -0.0524128  0.0260968 
O -1.18753  -2.07486   -7.30519   0.238704   -0.185485  -0.657745  
C  0.176307 -1.79885   -4.99341  -0.642323    0.28125    0.0537034 
C  0.837558 -1.51128   -3.8208   -0.739707    0.288042  -0.386765  
C  0.548005  0.519696   1.95163  -1.08316    -0.361186  -1.11614   
C  1.19197   0.754636   3.11617   0.396213   -0.0714035  1.61947   
H  3.77988  -0.714265   5.11732   0.0249656   0.453606   0.136627  
H  4.8599    0.630194   5.64898  -0.457412    0.284875   0.127769  
H  4.85188   0.111384   3.98726   0.372195   -0.37508    0.0546177 
H  1.99112   2.80456    4.87966  -0.624211   -0.0235674 -0.00973829
H  3.06982   2.34447    6.1655    0.271878   -0.191464  -0.0573286 
H  3.61821   3.20908    4.68864   0.809228    0.374494   0.084177  
H  4.32633   1.14001    1.93747   0.167481   -0.237608   0.0438983 
H  3.20584   0.619113  -0.120829  0.342732   -0.218936  -0.793658  
H -0.603151  0.084886  -0.362097  0.194259    0.206397   0.0185528 
H  2.01193  -0.543277  -1.81328  -0.469748    0.0214243  0.241762  
H -1.80824   0.0341596 -2.21871   0.744049   -0.555406  -0.119934  
H -2.93539  -0.687792  -4.21191  -0.244448    0.108742  -0.0405078 
H  0.681864 -2.1613    -5.85964   0.283232   -0.375458  -0.268     
H  1.89271  -1.70436   -3.73948   0.0470099  -0.0474135  0.0750174 
H -0.529052  0.363394   1.92228   0.133503    0.0878482  0.224581  
H  0.648598  0.698148   4.06849   0.146072    0.316814  -0.454104  
36
Energy=-232.416576875 Properties=species:S:1:pos:R:3:forces:R:3
C  1.54829     0.097978   5.67425   0.829346    0.754481   -0.478701 
N  2.55144    -0.41285    4.73161  -0.511097    0.252921    1.74398  
C  3.67635    -1.15003    5.23802  -0.0450822  -0.178635   -0.661155 
C  2.24285    -0.361957   3.40429  -0.242453   -0.356533   -1.65686  
C  1.109      -0.987826   2.84105   0.347651    0.230054   -0.127129 
C  0.809431   -0.87448    1.49457   1.98268     0.631309   -0.257282 
C  1.73167    -0.215891   0.601107 -2.14924    -0.301992    0.661632 
C  1.43356    -0.0626633 -0.829912  0.858674    0.540842   -0.112989 
C  0.296622    0.239003  -1.47226  -2.60661    -2.40679     0.426251 
C -0.0284842   0.0787478 -2.92905   1.75156     1.69701     0.8746   
C -1.16005    -0.321178  -3.648    -0.690806    0.0518436   0.808369 
C -1.31897     0.025478  -4.97926   1.05875     0.0224961  -0.0644013
C -0.330615    0.786553  -5.60578   0.0722528  -0.261521    1.10631  
N -0.569646    1.25894   -6.92404   0.0581027  -0.661532   -1.06601  
O -0.78199     0.433385  -7.8081   -0.00659162  0.500153    0.795955 
O -0.535468    2.45317   -7.09633   0.100896    0.434375   -0.0773769
C  0.809403    1.19623   -4.88578  -0.67141    -0.133874   -0.513143 
C  0.986858    0.811239  -3.5761   -0.64113    -0.0738976  -1.42853  
C  2.86288     0.345439   1.18208  -0.0147419   0.259647   -1.67985  
C  3.10416     0.292597   2.51063   0.496691    0.416396    1.5992   
H  2.05034     0.435154   6.59952  -0.215809   -0.403507   -0.36689  
H  0.676858   -0.506591   5.90429   0.153193   -0.589271    0.0573818
H  1.17325     0.994818   5.17634  -0.227906    0.167751    0.196724 
H  4.18661    -1.62921    4.41489   0.238051    0.0806731  -0.522942 
H  4.41658    -0.548569   5.7595   -0.135396    0.217797    0.304378 
H  3.34014    -1.98579    5.83047  -0.167521   -0.191297    0.76281  
H  0.50197    -1.62765    3.46106  -0.197858    0.180166    0.136668 
H  0.00956946 -1.45       1.11812  -0.772473   -0.175103   -0.488508 
H  2.34815    -0.0132799 -1.42431  -0.0519734  -0.449364    0.014435 
H -0.650448    0.277839  -0.911642  0.442786   -0.00441369  0.241556 
H -2.0479     -0.802835  -3.20147   0.870721    0.155065    0.146895 
H -2.18325    -0.268709  -5.53833  -0.247496   -0.0931244  -0.0597048
H  1.47132     1.87339   -5.37631   0.478765    0.194228   -0.204852 
H  1.8482      1.15241   -3.02936  -0.0345734   0.0215478  -0.112503 
H  3.52973     0.878925   0.506767  0.0606332  -0.0366902   0.262238 
H  3.93117     0.869602   2.94477  -0.17059    -0.491205   -0.260551 
36
Energy=-232.160132284 Properties=species:S:1:pos:R:3:forces:R:3
C  5.91198   2.03523   -2.80179  -0.141492    1.35958     0.536047 
N  4.53473   2.51862   -2.63557   0.693584   -0.240556   -0.247372 
C  4.03366   3.67661   -3.32726   0.76207    -0.23838    -0.677608 
C  3.67456   1.68531   -1.98343  -1.30816    -1.04585     0.547516 
C  3.38958   0.36871   -2.40761  -0.207489    0.272391    0.407394 
C  2.54269  -0.458946  -1.69112  -0.949579    1.55694     1.16514  
C  1.82041   0.0556966 -0.552702  0.393661   -0.489326   -0.0236504
C  0.993392 -0.709403   0.41235  -0.333933   -1.11003    -2.00816  
C -0.122893 -0.363491   1.06848   0.831974    2.11135     2.44899  
C -0.861554 -1.16055    2.09859   0.0514657  -0.610628   -2.12003  
C -1.39754  -0.897327   3.36377   0.0864764   1.04502    -0.13553  
C -2.36558  -1.72062    3.91401   0.270749   -0.81017    -0.637275 
C -2.80853  -2.82767    3.18816   0.955231    0.837566   -0.591877 
N -3.90081  -3.57996    3.69716  -0.151648   -1.32651     0.820991 
O -3.67211  -4.43117    4.55235  -0.0641827   0.819358   -0.62938  
O -4.99336  -3.34301    3.24195  -0.249851    0.0709506  -0.143711 
C -2.27574  -3.09566    1.91137  -0.498608    0.0544539   0.864168 
C -1.28065  -2.30231    1.38663  -0.831989   -0.435393    1.11354  
C  2.08738   1.37162   -0.193033 -0.798632   -0.353144    0.814038 
C  2.97482   2.14453   -0.857194  1.19815     1.22532    -0.337117 
H  6.51466   2.80194   -3.32217  -0.38062    -0.468772    0.0392472
H  6.09352   1.05015   -3.2195   -0.501309   -0.00149847 -0.431571 
H  6.27207   1.99955   -1.77129   0.463255   -0.14047     0.0823583
H  4.12828   3.4764    -4.38485  -0.262511   -0.103838   -0.886167 
H  2.99514   3.9441    -3.14958   0.207988   -0.275944    0.50933  
H  4.69993   4.51162   -3.18107   0.0713706   0.625899    0.53697  
H  3.78511   0.0249563 -3.34976   0.251427   -0.124688    0.0644159
H  2.28989  -1.39092   -2.11566  -0.131112   -0.956362   -0.051675 
H  1.15716  -1.78021    0.275318  0.281266    0.0187729   0.500856 
H -0.382008  0.701391   1.17633   0.188281   -0.234685   -0.32962  
H -1.20882   0.0226297  3.94491   0.344798   -0.514343   -0.651759 
H -2.78828  -1.52619    4.87817  -0.0528571   0.15139     0.23291  
H -2.73365  -3.88069    1.35339  -0.00556419 -0.473641   -0.305289 
H -0.900872 -2.50153    0.400054 -0.0469319  -0.0381694   0.0406471
H  1.57174   1.73653    0.693701  0.219324    0.129072   -0.187857 
H  3.2613    3.12544   -0.455832 -0.354595   -0.285665   -0.328913 
36
Energy=-232.377804377 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68478   -0.0211176   1.16871    1.48138    -1.71664   -0.655375 
N  6.05521   -0.82263     0.109367  -0.159998    0.911201   0.882335 
C  6.71003   -1.8483     -0.659034   1.02541     0.596611   0.744402 
C  4.69926   -0.693997    0.0427695 -2.15498    -0.207494  -0.257163 
C  3.83002   -1.02178     1.10652    0.0205311   0.10372   -0.484044 
C  2.46194   -0.834746    1.0118     0.253478    0.150988  -2.14217  
C  1.87333   -0.419308   -0.238591   0.448888    0.159073   2.3496   
C  0.427179  -0.177746   -0.351206   0.125195    0.0614018 -0.863254 
C -0.419681   0.575505    0.364125   1.33568    -1.95787    0.995362 
C -1.85332    0.611156    0.114798  -0.370261    1.20198   -0.301745 
C -2.85186   -0.365036    0.199854   0.421751   -0.510507   0.491943 
C -4.18591   -0.03853     0.0226784  0.181414    0.938804  -0.318166 
C -4.53122    1.28752    -0.24372    1.42676    -0.268673   0.23869  
N -5.90818    1.635      -0.280783  -1.06428     0.502173  -1.1924   
O -6.4545     1.72772    -1.37674    0.563944   -0.133223   0.859616 
O -6.45578    1.83443     0.776291  -0.0824166  -0.044946   0.241711 
C -3.53044    2.2762     -0.32623   -0.878161   -0.603537   0.0690025
C -2.2017     1.94096    -0.195681  -1.09768    -0.487183   0.259515 
C  2.75477   -0.153505   -1.28007   -1.72909     0.284146  -0.439866 
C  4.09493   -0.267563   -1.14965    1.68568     0.26882   -0.0662698
H  6.70122   -0.544744    2.14205   -0.220769    0.264295  -0.127887 
H  6.38152    1.0138      1.29035   -0.655932   -0.275029  -0.324714 
H  7.71571    0.00446574  0.808974   0.361703    0.292609   0.403369 
H  7.63269   -2.06746    -0.14115    0.421512   -0.370945   0.369671 
H  6.17668   -2.78975    -0.763238  -0.417507    0.279274   0.0170402
H  7.0526    -1.46724    -1.6077    -0.265322    0.0725169 -0.832954 
H  4.23466   -1.49538     1.98643    0.0935271   0.219959   0.181785 
H  1.86007   -1.19597     1.79919   -0.687457    0.0354994  0.650518 
H  0.0497853 -0.548907   -1.30621   -0.155328   -0.150873   0.174357 
H -0.0752707  1.03933     1.30167   -0.202923   -0.0927612 -0.510841 
H -2.68593   -1.40283     0.539115   0.446515    0.722075  -0.411365 
H -4.95977   -0.775032    0.0918784 -0.121143   -0.248119   0.0807792
H -3.85818    3.28741    -0.411891   0.00317656  0.508757  -0.267635 
H -1.44913    2.70867    -0.234217   0.0648585  -0.0177241 -0.0435705
H  2.30467    0.202504   -2.20528    0.238109   -0.0553309  0.0213099
H  4.75942    0.0882951  -1.94788   -0.336266   -0.433052   0.208411 
36
Energy=-232.903715994 Properties=species:S:1:pos:R:3:forces:R:3
C -1.68354    3.73364   -3.35222   0.0323051   -0.961732   -0.810917 
N -0.377316   3.08464   -3.52576  -1.28244      1.66741    -0.276101 
C  0.451896   3.42952   -4.64809  -0.073098    -0.711744   -0.285581 
C  0.110855   2.39848   -2.45317   1.02185     -0.646456    1.32513  
C  0.333575   2.98312   -1.18701   0.149585    -0.442846   -0.182199 
C  0.789697   2.23936   -0.112598  0.89892     -1.49464    -1.2798   
C  1.17789    0.861984  -0.298841 -1.5764       0.223309    0.803266 
C  1.50618   -0.0585067  0.814913  1.71172      1.55692    -0.204431 
C  1.4798    -1.39049    0.961112 -0.795594    -0.509291   -1.3582   
C  2.09288   -2.21931    1.96513  -0.0987812    0.498947    0.274671 
C  2.91854   -1.67355    2.95392   0.244069     0.397972    0.934666 
C  3.39806   -2.45292    3.99331  -0.116855    -0.47616    -0.594485 
C  3.04676   -3.8028     4.04836  -0.602081     0.344332   -0.649554 
N  3.42938   -4.56047    5.18752  -0.717082    -0.752557    0.221758 
O  2.62173   -5.3686     5.63788   0.455931     0.41267    -0.414316 
O  4.52304   -4.35288    5.65427   0.434354     0.145517    0.279108 
C  2.21182   -4.35741    3.05783   0.32501      0.481698    0.584993 
C  1.77448   -3.59171    2.00076   0.283523     0.338877    0.602628 
C  0.992385   0.33273   -1.57075   0.262334    -1.13169     0.808025 
C  0.474201   1.05027   -2.59186  -0.803397     0.493178   -1.52088  
H -2.02656    4.14019   -4.3212    0.307981    -0.0287747   0.548179 
H -1.82523    4.45751   -2.55613   0.513951     0.31906     0.0351041
H -2.3372     2.89093   -3.11672  -0.448006     0.0922672   0.064062 
H  0.448452   2.59486   -5.33429  -0.143236    -0.478041   -0.702507 
H  0.0992058  4.29475   -5.20364   0.0150008    0.137344    0.362223 
H  1.4927     3.51456   -4.3797    0.373853     0.538594    0.387124 
H  0.21335    4.04848   -1.07373  -0.289006     0.0407283   0.0800624
H  1.0346     2.75498    0.77446  -0.0300915    0.19201     0.959061 
H  2.15317    0.48722    1.50471  -0.361806    -0.073793    0.419973 
H  0.903449  -2.00385    0.25093   0.104799     0.447884    0.110972 
H  3.13379   -0.596128   3.06569  -0.228592    -0.71547    -0.581341 
H  4.02504   -2.04564    4.75953   0.132168     0.133163    0.216708 
H  1.87902   -5.35855    3.21358  -0.0498503   -0.516049   -0.143892 
H  1.11609   -4.01962    1.26545   0.000379444  0.00368589 -0.113355 
H  1.24578   -0.719374  -1.68998  -0.0810673    0.217044   -0.199279 
H  0.211653   0.555976  -3.53637   0.429652     0.256623    0.299122 
36
Energy=-232.471012029 Properties=species:S:1:pos:R:3:forces:R:3
C  5.02827   4.12905   -1.4788    -0.721759  -0.925236   0.157286   
N  4.71254   3.50661   -0.188681   0.575939   1.32138   -0.499823   
C  5.1905    4.06373    1.04922    0.662596   0.549942  -0.700899   
C  3.77724   2.51456   -0.163566  -1.39686   -1.24936    0.142814   
C  2.43788   2.69272   -0.574609   0.319493  -0.38298    0.199098   
C  1.5316    1.64666   -0.573766   1.10215   -1.18865    1.58497    
C  1.90464   0.366601  -0.0216519 -0.666665   1.2235    -0.505396   
C  1.04036  -0.821453   0.0653851 -1.01189   -0.39121   -1.16618    
C -0.292659 -0.84529    0.202297  -0.949482   1.94262    0.695159   
C -1.40933  -1.80741    0.227724   1.57061   -1.61251   -0.429471   
C -1.79307  -2.39664   -0.981748   0.142917  -0.455172  -0.623419   
C -2.55038  -3.55583   -1.00213   -0.520266   0.28137    0.766844   
C -2.9319   -4.13947    0.207175   0.786066   0.819651   0.218793   
N -3.58993  -5.39819    0.179624   0.276998  -0.95231    0.687865   
O -3.12546  -6.30433    0.866181  -0.310339   0.75173   -0.316555   
O -4.5606   -5.50535   -0.52986   -0.242281  -0.047539  -0.325648   
C -2.54477  -3.55321    1.42878   -0.231099  -0.344989  -0.878611   
C -1.83154  -2.37595    1.44618    0.0635753 -0.0423382 -0.706893   
C  3.21663   0.241242   0.420209  -0.725629  -1.37567   -0.060919   
C  4.11279   1.24968    0.342802   1.52997    0.960683  -0.27409    
H  5.91742   3.65175   -1.92988   -0.0923033  0.322755   0.26256    
H  5.11351   5.21064   -1.50531    0.198258   0.0702522  0.479804   
H  4.17872   3.87534   -2.11659    0.0980404  0.0430213 -0.264957   
H  5.54169   5.05818    0.81412   -0.0179961  0.62458   -0.0257828  
H  4.45917   4.16886    1.84656   -0.203127  -0.414492  -0.122213   
H  6.08698   3.56564    1.38205    0.26917   -0.619949   0.558468   
H  2.09502   3.68312   -0.827277   0.0414152  0.0477422 -0.316368   
H  0.523651  1.86847   -0.79184   -0.843739  -0.0973192 -0.43244    
H  1.5067   -1.7556    -0.254197   0.157121   0.123171   0.473875   
H -0.830025  0.0829825  0.451885   0.750206   0.450914   7.87292e-05
H -1.42489  -2.08458   -1.97509   -0.0809311  0.276969   0.90929    
H -2.84466  -4.01999   -1.92085   -0.0223376 -0.121364  -0.264367   
H -2.75996  -4.10334    2.31667   -0.194711  -0.0389359  0.497085   
H -1.51922  -1.95253    2.38449    0.0725329  0.0891089  0.0262157  
H  3.50129  -0.741172   0.79327    0.143577   0.224982   0.0373904  
H  5.17138   1.06587    0.56851   -0.52922    0.135644   0.21643    
36
Energy=-232.187799236 Properties=species:S:1:pos:R:3:forces:R:3
C  4.31209   4.23149  -2.50371  -0.171843   1.92083     0.640572 
N  3.15829   4.28023  -1.59414   0.474726  -0.770862   -0.433682 
C  2.39351   5.47128  -1.33605   0.465875   0.183136   -1.01428  
C  2.70149   3.06485  -1.17728  -1.07031   -1.53913     0.572338 
C  2.25914   2.05254  -2.05713   0.0571437  0.153202    0.538781 
C  1.84385   0.816365 -1.59344  -0.50509    0.620979    2.20539  
C  1.72757   0.577389 -0.175027  0.260986   0.390836   -1.58511  
C  1.32145  -0.667027  0.507167 -0.205141  -1.20061    -1.36058  
C  0.110689 -1.24096   0.477    -1.13796    2.05153     1.81698  
C -0.310197 -2.41914   1.28219   0.85453   -0.536147   -1.50295  
C -1.24166  -2.66071   2.29771  -0.550885   0.844493   -0.176144 
C -1.62072  -3.95153   2.626     0.890522  -0.293904   -0.36759  
C -1.06068  -5.02251   1.92746   0.226205   1.03929    -0.300604 
N -1.56134  -6.32967   2.16989   0.123547  -0.59177     1.02293  
O -1.67386  -6.70254   3.33458  -0.0235952  0.473535   -0.795435 
O -1.83538  -7.00263   1.20601  -0.0391603 -0.294987   -0.362655 
C -0.125235 -4.78551   0.900497 -0.67666   -0.298104    0.55047  
C  0.284345 -3.50432   0.607627 -0.687723  -0.937754    0.818532 
C  2.12411   1.61372   0.662261 -0.261488  -1.33205     0.727495 
C  2.59983   2.78895   0.19475   0.986114   1.50586    -0.242378 
H  4.20594   4.981    -3.30921  -0.0547679 -0.442268    0.0757606
H  4.65047   3.28015  -2.90154  -0.803933  -0.135026    0.163305 
H  5.10924   4.58735  -1.84736   0.673386   0.119524   -0.271333 
H  1.8645    5.71344  -2.24657  -0.721198   0.19688    -0.603473 
H  1.64948   5.41533  -0.545518  0.467908  -0.421443    0.143883 
H  3.05594   6.31304  -1.21288   0.39041    0.336594    0.621618 
H  2.17568   2.27286  -3.10916   0.282052  -0.0734493  -0.127606 
H  1.42795   0.143287 -2.29109  -0.128441  -0.845421   -0.448928 
H  2.15001  -1.31031   0.810329 -0.0566132  0.413521    0.504273 
H -0.754269 -0.66608   0.110798  0.427721  -0.0898243   0.0184811
H -1.83282  -1.87763   2.80463   0.773314  -0.125966   -0.469182 
H -2.33733  -4.14915   3.3964   -0.196452   0.0177812   0.181754 
H  0.17869  -5.62818   0.321851  0.351837  -0.372194   -0.218141 
H  0.978852 -3.3344   -0.196131  0.0412819 -0.00890684  0.0282229
H  2.07535   1.4078    1.73023   0.0327685  0.233437   -0.10633  
H  3.03462   3.52262   0.886155 -0.489066  -0.19162    -0.244389 
36
Energy=-232.291640852 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77412   1.10781   -0.270547   0.285025   2.22582    0.0024606
N  5.80588   1.69568    0.664839   0.667916  -0.819848  -0.621062 
C  6.07506   2.83499    1.50109    1.14052   -0.751492  -0.012239 
C  4.53104   1.22958    0.534012  -2.09018   -0.364233  -0.0162896
C  3.76157   1.37768   -0.640963  -0.120116  -0.212029   0.445579 
C  2.48607   0.850789  -0.746243  -0.0967889  0.058378   2.141    
C  1.85626   0.245334   0.402365   0.107715   0.158519  -1.83116  
C  0.498495 -0.317149   0.394278   0.550772  -0.735753  -0.127761 
C -0.398229 -0.31419   -0.601782  -1.27975    3.05707   -0.944301 
C -1.86425  -0.621693  -0.530809   1.76346   -1.7347     0.289591 
C -3.02168  -0.0563689 -1.07673    0.49335    0.61102   -0.677537 
C -4.19428  -0.786419  -1.17529    0.427485  -0.654123   0.589471 
C -4.213    -2.10635   -0.721376   1.09915    0.561102   0.0583928
N -5.37609  -2.8872    -0.957186  -0.771823  -0.825216   0.977795 
O -5.98311  -3.33121    0.013682   0.584288   0.336896  -0.661582 
O -5.68825  -3.08089   -2.10701   -0.156972   0.102677  -0.338508 
C -3.04918  -2.6829    -0.174558  -0.884345   0.288665  -0.149467 
C -1.89831  -1.94057   -0.0353028 -1.47908   -0.183863  -0.236798 
C  2.62475   0.161237   1.55762   -1.36166   -0.838421   0.197154 
C  3.89693   0.612186   1.62289    1.6301     0.125123   0.334729 
H  6.389     1.01854   -1.30281   -0.0426444 -0.138795   0.594774 
H  7.27173   0.193998   0.0379316 -0.479089  -0.307564   0.322532 
H  7.54431   1.88198   -0.289085   0.453592  -0.15464   -0.42663  
H  7.11151   2.75617    1.7962     0.644845   0.143734   0.0635564
H  5.9586    3.80127    1.01695   -0.397287   0.153335  -0.203418 
H  5.5534    2.78623    2.44345   -0.700454   0.0229605  0.0203404
H  4.14963   1.97667   -1.44898    0.157875  -0.178996  -0.185037 
H  1.9262    1.0855    -1.60889   -0.503251  -0.145071  -0.742613 
H  0.28884  -0.991955   1.22669   -0.0346374  0.649618   0.253778 
H -0.208069  0.290312  -1.50243    0.265896  -0.134729   0.350728 
H -3.06127   0.925069  -1.58157    0.472558  -0.470604   0.609202 
H -5.08457  -0.367418  -1.59708   -0.15192    0.177364  -0.153    
H -3.08559  -3.72596    0.0445775  0.0502842 -0.451301   0.329128 
H -1.00898  -2.39974    0.359038  -0.0840505 -0.0495043 -0.0402787
H  2.15712  -0.33742    2.40497    0.229996   0.133608   0.0256371
H  4.51391   0.397809   2.50535   -0.390786   0.344998  -0.238173 
36
Energy=-232.204893562 Properties=species:S:1:pos:R:3:forces:R:3
C  1.85771    1.66308    5.58662  -1.2901    -0.283683   0.373165  
N  0.829461   1.89156    4.56251   0.541704   0.546028   1.04735   
C -0.20987    2.87285    4.72644   0.192823  -0.409345   1.01891   
C  1.07126    1.3534     3.33308   0.317276  -0.410419  -1.97607   
C  2.21519    1.65208    2.56055  -0.553943  -0.293592  -0.0515852 
C  2.44309    1.04961    1.33552  -2.07921   -0.806467  -0.516121  
C  1.43938    0.191652   0.753282  0.377841   0.347168   0.758246  
C  1.51489   -0.609335  -0.490016  1.74952    0.849278  -1.48449   
C  0.900168  -0.382823  -1.65923  -1.81736    1.28297    0.471274  
C  0.953033  -0.841848  -3.0541    1.52146   -1.51398    0.534042  
C  2.11159   -0.561328  -3.78644   0.721725  -0.0898875 -0.0966919 
C  2.39475   -1.23819   -4.9609   -0.826085  -0.233682  -0.124262  
C  1.50571   -2.21452   -5.41364  -0.318343   0.505657   1.11511   
N  1.87623   -2.99837   -6.539    -0.786207  -0.330014  -1.23424   
O  1.15542   -2.96333   -7.53268   0.438094   0.0102894  0.855632  
O  2.87567   -3.66817   -6.44141   0.36258   -0.0380642  0.00247071
C  0.33924   -2.50479   -4.67813   0.746001   0.402479  -0.675041  
C  0.0370355 -1.79836   -3.53594   0.670938   0.345136   0.0154334 
C  0.303061  -0.0407794  1.51946  -0.0191389 -0.673694  -1.15397   
C  0.128533   0.494461   2.74792  -0.40049    0.270459   1.86055   
H  1.56392    2.16363    6.52737   0.262385  -0.0471461 -0.554166  
H  2.90194    1.85015    5.35771  -0.0674226  0.517125  -0.366077  
H  1.77301    0.588631   5.76343   0.301238  -0.228367   0.331987  
H -0.449914   2.88516    5.77989  -0.0346923  0.194961   0.600839  
H  0.0640524  3.88905    4.45448   0.103117   0.184481  -0.409554  
H -1.1387     2.56626    4.27276  -0.0607248 -0.0720368 -0.704891  
H  2.89062    2.42051    2.90052   0.201608  -0.140286   0.146325  
H  3.25966    1.39267    0.762593  0.802083  -0.0719134 -0.53998   
H  2.40999   -1.23328   -0.53145  -0.167387  -0.19419    0.0570225 
H  0.03443    0.296838  -1.69534   0.123174   0.210878   0.832264  
H  2.93139    0.0905908 -3.43632  -0.930155  -0.206838   0.123181  
H  3.2811    -1.03742   -5.52673   0.280434   0.056423  -0.0763396 
H -0.240619  -3.33845   -5.0038   -0.492437  -0.205839  -0.126431  
H -0.842621  -2.04731   -2.96897  -0.0265078  0.0114936  0.115671  
H -0.427762  -0.724879   1.09138  -0.0252151  0.165837   0.227801  
H -0.712468   0.172395   3.37589   0.181413   0.348779  -0.397366  
36
Energy=-232.088930738 Properties=species:S:1:pos:R:3:forces:R:3
C  5.20855  -0.674408   4.10908   1.91942    1.06805    -0.231538 
N  5.03591   0.354045   3.07313  -0.295425  -0.991966    1.47979  
C  5.98732   1.41319    2.87841  -0.5556    -0.00161085 -0.22376  
C  4.02999   0.0941605  2.18985  -1.06603    0.00385665 -1.63497  
C  3.99338  -1.04909    1.36146  -0.292141   0.426428    0.0366495
C  2.93091  -1.29624    0.509608 -0.785291   2.00238    -0.0298268
C  1.88709  -0.312536   0.350545 -0.326028  -0.61355     0.265686 
C  0.61124  -0.48132   -0.387706  1.39825   -1.21089    -1.40098  
C -0.224636  0.416795  -0.92711  -2.06184    2.90535     1.42663  
C -1.57902   0.362471  -1.59886   2.41096   -2.04135    -0.390309 
C -2.29295   1.38373   -2.23494   0.557323   0.707529    0.0540785
C -3.21167   1.09856   -3.23109  -0.0369519 -0.929145    0.333449 
C -3.42209  -0.23095   -3.60088   1.11349    0.237995    0.769512 
N -4.25943  -0.508056  -4.71451  -0.0102201  0.0370783  -1.34349  
O -3.83062  -0.248625  -5.83568  -0.235644  -0.0998689   0.982493 
O -5.35015  -0.973572  -4.48942  -0.250584  -0.204743    0.0601405
C -2.70284  -1.2638    -2.96702  -0.642591   0.573035   -0.288135 
C -1.82444  -0.981319  -1.94546  -1.034      0.318378   -0.850926 
C  1.98106   0.82429    1.14495  -1.0278     0.206563   -0.519539 
C  2.98524   1.01685    2.02845   0.82639    0.534724    1.33215  
H  5.77988  -1.54966    3.74942  -0.360582   0.101532    0.0562379
H  4.34002  -0.986448   4.68014  -0.390073   0.168103   -0.6058   
H  5.85716  -0.142439   4.8085    0.160454  -0.365225    0.420661 
H  5.56834   2.147      2.20498  -0.503025   0.28432    -0.121697 
H  6.25944   1.9411     3.78885   0.0765632 -0.257521    0.213876 
H  6.85136   1.05918    2.33929   0.818748  -0.339121    0.107489 
H  4.84654  -1.70783    1.34016  -0.0625802 -0.199476    0.204106 
H  3.01307  -2.11004   -0.156498 -0.255077  -0.814546   -0.462233 
H  0.571614 -1.48765   -0.809561 -0.250942  -0.109291    0.342987 
H -0.182665  1.46606   -0.595417  0.856133  -0.157269    0.0226085
H -2.09366   2.46215   -2.10475   0.123947  -0.792687    0.376649 
H -3.75929   1.87144   -3.72994  -0.0494268  0.265981   -0.0940485
H -2.81387  -2.24522   -3.36925  -0.104147  -0.552892    0.0374908
H -1.26179  -1.7757    -1.4876   -0.105283   0.032943   -0.0229548
H  1.16554   1.53941    1.05071   0.277681  -0.0220565   0.205014 
H  2.94504   1.85584    2.73545   0.161904  -0.171044   -0.507491 
36
Energy=-232.962781346 Properties=species:S:1:pos:R:3:forces:R:3
C -2.22469   -4.60059   3.30654    0.0978732  0.0868289   0.61604   
N -3.06958   -3.62834   2.67001    0.100135  -0.739381   -0.057047  
C -4.40923   -3.40534   3.14944    0.268637  -0.278211   -0.160581  
C -2.5391    -2.67937   1.83935    1.45757    0.812523   -1.61725   
C -2.35958   -1.33927   2.26272   -0.856384  -0.733547   -1.06266   
C -1.74943   -0.402359  1.47251   -0.0126139 -0.767953   -0.978468  
C -1.29947   -0.735086  0.179941  -0.454665   0.457196   -0.00981513
C -0.806144   0.219715 -0.773456   0.573662   0.393343    0.226442  
C -0.501718   1.51222  -0.511696  -0.424549  -0.0356499   0.582788  
C  0.0194709  2.46837  -1.44455    0.204382  -0.831385   -1.39157   
C -0.0452904  2.24211  -2.85459   -0.571723  -0.307726    0.864874  
C  0.335724   3.23828  -3.69983    0.087332  -0.333038   -0.28885   
C  0.926324   4.40293  -3.23504   -0.0900248 -0.445965    1.66838   
N  1.30895    5.36513  -4.13003    1.04955    2.10983    -0.797166  
O  0.892181   5.26114  -5.26549   -0.10002    0.0801694  -0.721559  
O  2.04198    6.30152  -3.77561   -0.674511  -0.981892    0.00639016
C  1.09269    4.61317  -1.85974   -0.544129  -0.529655   -0.556988  
C  0.640974   3.63537  -1.00964   -0.257042   0.14748     0.0741784 
C -1.48069   -2.04185  -0.258742   0.529638  -0.0348984  -0.603113  
C -2.03947   -2.99361   0.522901   0.006408  -0.946691    2.34018   
H -1.19576   -4.46114   2.99229    0.0797168 -0.116812   -0.367624  
H -2.48777   -5.6883    3.21299   -0.151294   1.02619    -0.0556951 
H -2.23495   -4.26694   4.35307    0.0995097 -0.785385    0.358169  
H -4.99991   -3.85389   2.37064   -1.12305   -0.59878     0.178604  
H -4.65224   -3.73063   4.17087    0.357829  -0.259742   -0.484279  
H -4.60691   -2.36631   3.08123   -0.314801   1.16666     0.162189  
H -2.92439   -1.04498   3.10558    0.116146   0.363936    1.0733    
H -1.63752    0.596119  1.78288    0.044599   0.846029    0.537721  
H -0.573412  -0.199905 -1.74511   -0.0484382  0.100387    0.0300097 
H -0.71688    1.90866   0.493585   0.296229  -0.196908   -0.50785   
H -0.492651   1.33392  -3.28263    0.216037   0.534507    0.441281  
H  0.185693   3.12342  -4.75075    0.0879471 -0.0156438  -0.485625  
H  1.41945    5.56521  -1.51768    0.484701   0.332673    0.214951  
H  0.706414   3.76856   0.0410548  0.100822   0.250141    0.726295  
H -1.1226    -2.34755  -1.23881   -0.0685715  0.222461    0.0726303 
H -1.91692   -4.03054   0.235172  -0.566918   0.00890271 -0.028278  
36
Energy=-232.027995051 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63185  -1.94076    0.714283  -0.907124   0.452077    -0.199858  
N -5.97984  -0.989755  -0.143471   0.312117  -0.972074    -1.16044   
C -6.6571    0.0419432 -0.89244   -0.242932  -0.20294      1.27172   
C -4.62136  -0.842743  -0.0737279  2.81713   -0.796848     0.15714   
C -4.02733   0.259724   0.588877  -0.299732  -0.749094    -1.37156   
C -2.67141   0.371987   0.741779   0.0538698 -1.01703     -0.90391   
C -1.80495  -0.603589   0.211291  -0.591296   1.88103     -0.375201  
C -0.390876 -0.295523   0.141286   1.53891   -0.209808     0.728084  
C  0.299434  0.865539   0.0566107 -2.34097    0.167203    -0.605809  
C  1.71153   1.15276   -0.0412823  1.57649   -0.628723     1.71645   
C  2.46386   1.13293    1.17412   -1.17986   -0.518152    -0.552602  
C  3.8231    1.13184    1.10759    0.433914   0.56612      0.223901  
C  4.49457   1.30384   -0.0927451 -2.11602    0.230839    -0.294823  
N  5.86324   1.3111    -0.0929454  3.26307    0.836644     0.408138  
O  6.41876   0.463676  -0.761564   0.119226  -0.21218     -0.309164  
O  6.49193   2.16404    0.552806  -1.16439   -0.950245    -0.496771  
C  3.78141   1.42378   -1.29289    0.288948  -0.451682     1.11607   
C  2.4127    1.35227   -1.22697   -0.652615  -0.195651     0.246812  
C -2.36902  -1.68526   -0.455598   1.28583   -0.434453     0.254528  
C -3.70717  -1.83848   -0.57788   -2.22875    0.326529     1.38883   
H -6.10548  -2.04046    1.65763    0.42396   -0.155228    -0.00308292
H -6.85258  -2.96592    0.312534   0.180063   0.862188     0.0122638 
H -7.55077  -1.39778    0.973918  -0.384251  -0.749793     0.0721261 
H -6.31361   0.923254  -0.380646   0.0347657  1.19251     -0.703234  
H -6.60531   0.0846929 -1.98956    0.579718  -0.340823     0.419533  
H -7.67563  -0.0573222 -0.616605  -1.3558     0.0326786   -0.0798458 
H -4.656     1.09433    0.744534  -0.441998   0.631359     0.8461    
H -2.23423   1.20266    1.21577    0.273028   0.835675     0.53304   
H  0.141276 -1.22506    0.30599    0.70119    0.0147889   -0.37301   
H -0.26447   1.80254   -0.0778767 -0.18921   -0.391743     0.0174453 
H  1.98704   1.00955    2.15676    0.0497874  0.00270723  -0.715537  
H  4.39399   1.00313    2.0007     0.321386   0.0740694    0.391159  
H  4.31297   1.4167    -2.21352    0.184124   0.329726    -0.494526  
H  1.8319    1.39522   -2.114     -0.28197    0.000349057 -0.719105  
H -1.73748  -2.47484   -0.855507   0.117291   0.239774     0.0045384 
H -4.08768  -2.81017   -0.867827  -0.177903   0.300196    -0.449408  
36
Energy=-231.380180967 Properties=species:S:1:pos:R:3:forces:R:3
C -4.95498   -3.59827   2.09265  -1.29731   -0.495353   -1.05049  
N -5.07256   -2.16688   1.97771   0.106032   0.717784   -0.712575 
C -6.09854   -1.36762   2.60449   0.671112  -1.01839     0.970492 
C -3.97713   -1.45813   1.56584   2.54238    0.81813    -1.47453  
C -3.13321   -0.793261  2.48948  -0.986261   0.0100795  -1.40944  
C -1.98645   -0.155641  2.09845   0.444625   0.558663   -1.75704  
C -1.61583   -0.111536  0.740295 -0.816647   1.26348    -1.92957  
C -0.809855   0.828594 -0.132757  1.85437   -0.745973    1.99091  
C  0.0986788  0.416147 -1.04721  -1.2853    -0.6779      1.74932  
C  1.19856    1.2279   -1.49326   1.1395     1.25907    -0.218384 
C  2.34593    1.56432  -0.709706 -1.33723   -1.15566     0.0907973
C  3.39562    2.18662  -1.31206   0.130693   0.30239     0.203835 
C  3.32219    2.63889  -2.62023  -1.79528   -0.755784   -0.180069 
N  4.40035    3.27591  -3.17253   1.58101    1.25917    -1.86155  
O  5.4035     3.35379  -2.49327   0.561913   0.173771    0.154282 
O  4.34015    3.73873  -4.32228  -0.267773  -0.566858    1.15909  
C  2.17131    2.4095   -3.38586   0.604537  -0.29263     0.667461 
C  1.14385    1.71835  -2.79471   0.23038   -0.192742   -0.0181871
C -2.43979   -0.745585 -0.182741  0.0513987 -0.757717   -0.335322 
C -3.55222   -1.41964   0.187657 -1.07514   -1.85242     1.85896  
H -5.59713   -3.95662   2.89024   0.118945  -0.0263234   0.470955 
H -3.96036   -4.11401   2.16901  -0.745543   1.2124     -0.112022 
H -5.48788   -3.87396   1.17251   0.429096  -1.31982    -0.144642 
H -5.55389   -0.960978  3.43793  -0.509957   1.31092     0.688886 
H -6.69497   -0.642298  2.0332    0.818633  -0.2879     -0.276229 
H -6.76324   -2.07566   3.02898  -1.1153    -0.584353    0.424631 
H -3.55005   -0.611439  3.443     0.223653  -0.241694    1.0778   
H -1.37454    0.354414  2.78491   0.54012    0.486186    0.841469 
H -0.818244   1.86447   0.185453  0.164896   0.00644621  0.023171 
H  0.0677523 -0.633462 -1.38099   0.235295   0.515398    0.208452 
H  2.45668    1.24299   0.335593 -0.313018   0.0543711  -0.627335 
H  4.30029    2.3407   -0.766194  0.373856   0.209171    0.216908 
H  2.18563    2.64049  -4.42346  -0.162529   0.420625   -0.453864 
H  0.26952    1.48356  -3.34824  -0.535268  -0.0978338  -0.512554 
H -2.17553   -0.759496 -1.23734  -0.0880809  0.147194    0.226284 
H -4.00009   -2.10106  -0.525158 -0.491825   0.344105    0.0501105
36
Energy=-231.297121421 Properties=species:S:1:pos:R:3:forces:R:3
C -3.93485   -0.617161 -4.9593    -1.16406      0.619779   -0.809657 
N -4.41767   -0.299454 -3.64169    1.00375      0.0292685  -0.148502 
C -5.81973   -0.270878 -3.31351    0.338562     0.0817487  -0.517701 
C -3.53912   -0.396216 -2.59732    2.23389     -0.0174234   1.47508  
C -3.55026   -1.50772  -1.7188    -0.000343709  1.52072    -0.147726 
C -2.62061   -1.65879  -0.725098   0.898313     1.23094     0.515486 
C -1.62416   -0.684913 -0.518813  -0.179708     2.82213     2.01675  
C -0.964773  -0.239034  0.793202   0.850456    -2.33248    -0.572236 
C -0.0333259  0.708579  1.05049   -0.625808    -0.176998   -2.28025  
C  0.989914   0.819531  2.06672   -0.766849     0.668316    2.54627  
C  0.664921   1.55927   3.24602   -0.535754    -0.652789   -1.09505  
C  1.47227    1.44939   4.33601    0.465746     0.473254    0.342216 
C  2.67703    0.76586   4.28517   -0.898593     0.0461108  -2.22537  
N  3.45533    0.7058    5.40942    2.47521      0.652959    2.65973  
O  3.42618   -0.326995  6.04681   -0.0314456   -0.260308    0.0582495
O  4.16629    1.66826   5.73801   -1.14001     -0.959513   -0.729757 
C  3.07076    0.10999   3.11123   -0.723254     0.504235    0.965045 
C  2.21791    0.164935  2.03771   -0.763458    -0.00868738 -0.413512 
C -1.6066     0.420623 -1.36167    0.470966     0.110554   -0.683004 
C -2.48721    0.566425 -2.3777    -1.07248     -1.30114    -2.14432  
H -3.9885    -1.68261  -5.15641    0.364847    -0.582361    0.0553288
H -2.93359   -0.236401 -5.2963    -1.04264     -0.0927592   0.833222 
H -4.75449   -0.19102  -5.55364    0.572837     0.145502   -0.729876 
H -6.02055    0.785667 -3.3166    -1.1041       0.558619   -0.361117 
H -6.50437   -0.881735 -3.91874    0.430078     0.337346   -0.124155 
H -5.92395   -0.568041 -2.3015    -0.211988    -0.500848    1.01641  
H -4.43797   -2.08042  -1.71498   -0.367491    -1.05559    -0.224501 
H -2.64583   -2.47476  -0.0622446 -0.187471    -0.907506    0.638414 
H -1.1503    -1.02025   1.52096    0.309079     0.0660422   0.514149 
H  0.115479   1.51224   0.31155   -0.0613638   -0.366137    0.0249735
H -0.270476   2.12851   3.34178    0.47085     -0.463248   -0.276555 
H  1.17992    1.90562   5.25607   -0.0339435    0.294328    0.419304 
H  3.92654   -0.520362  3.13288    0.582175    -0.0800967  -0.213819 
H  2.45308   -0.351838  1.14126    0.264494    -0.468624   -0.554831 
H -0.837284   1.18149  -1.2547    -0.291763    -0.202879    0.0249388
H -2.26645    1.29625  -3.14689   -0.528733     0.267532    0.146363 
36
Energy=-231.963792948 Properties=species:S:1:pos:R:3:forces:R:3
C -2.35476   -5.3701    -2.07807   0.794352  -0.0709528  1.12154  
N -2.54744   -3.98552   -2.41765  -0.460236  -1.36963   -1.86     
C -3.53952   -3.65688   -3.40923   0.139137   0.401896   0.309642 
C -2.0983    -2.97087   -1.61722   1.48152    1.19559    1.70733  
C -2.96767   -2.27889   -0.738181  0.888939  -0.126835  -1.26081  
C -2.51379   -1.32293    0.130524  1.25642   -0.0457224 -0.576619 
C -1.15132   -0.966948   0.159889 -1.68121    1.40471   -1.76889  
C -0.837366   0.359451   0.737535  0.874964   0.0333959  1.11439  
C -1.01416    1.67009    0.449893 -0.174235  -2.52149   -1.14593  
C -0.458234   2.74617    1.22057   1.27125    0.344417   1.15317  
C  0.920403   2.83843    1.58723  -0.869484  -0.854162  -1.01351  
C  1.3685     3.97609    2.18463   0.246786  -0.133777   0.26723  
C  0.500656   4.98011    2.5847   -0.678156  -1.22016   -0.92079  
N  1.00957    6.09637    3.19158   1.69357    1.77336    1.0759   
O  0.206722   6.90566    3.60902  -0.250333   0.54189    0.244112 
O  2.2343     6.25164    3.31686  -1.2137    -0.444866  -0.306617 
C -0.872365   4.87492    2.32569   0.9086    -0.188772  -0.299184 
C -1.30806    3.75753    1.65903   0.127283   0.0867612 -0.300797 
C -0.285351  -1.62466   -0.706381  0.805225   0.717214   0.893416 
C -0.705277  -2.60358   -1.53971  -1.7224    -2.32626   -0.0935063
H -1.36197   -5.65087   -2.4134    0.309603  -0.575108  -0.372684 
H -3.08463   -6.15716   -2.40806   0.381615   1.34773    0.20818  
H -2.26807   -5.32719   -0.983859 -0.301207  -0.814813   0.107134 
H -3.12991   -2.77584   -3.87033  -0.0655024  0.256375  -1.09842  
H -3.86352   -4.44436   -4.10427   0.732477   0.240803   0.356102 
H -4.39184   -3.31862   -2.87776  -1.61624    0.296717   0.310156 
H -3.99879   -2.36421   -0.951565 -0.958849  -0.387906   0.423205 
H -3.16617   -0.797212   0.766007 -0.771824   0.460902   0.551028 
H -0.351307   0.0743528  1.66318   0.470856   0.822377   0.545994 
H -1.5403     1.93661   -0.480803  0.132525  -0.0451709  0.540367 
H  1.65411    2.06926    1.30756  -0.63678    0.307196   0.0277149
H  2.41422    4.1022     2.35979   0.430594   0.0997219  0.222531 
H -1.50023    5.71157    2.51533  -0.42879    0.248465   0.388176 
H -2.33254    3.65346    1.40291  -0.743163   0.0791698 -0.119632 
H  0.778441  -1.40005   -0.696037 -0.176783   0.234117   0.0339481
H  0.0395201 -3.2482    -1.99002  -0.196829   0.232823  -0.46388  
36
Energy=-231.801265019 Properties=species:S:1:pos:R:3:forces:R:3
C -5.35202  -2.58553   -3.15891    0.609669  -1.31773    -0.454559 
N -4.22184  -1.72972   -3.41769   -0.0948973 -0.268628   -0.841705 
C -4.12434  -0.940351  -4.6203    -0.472168   0.403152    0.840397 
C -3.41618  -1.36063   -2.37528    1.52073   -0.189113    2.51414  
C -3.56344  -0.107262  -1.73129    0.775672  -0.986079   -0.947242 
C -2.82334   0.237151  -0.63213    0.800365  -1.12394    -0.267021 
C -1.85379  -0.643235  -0.113675   0.0520473  1.90679    -1.49213  
C -0.873741 -0.0736085  0.805696   0.277078  -0.151759    1.30387  
C -0.150093  1.06838    0.868601  -1.44447   -1.73366    -1.91698  
C  0.815054  1.33677    1.90132    1.56875   -0.302676    1.13717  
C  2.13083   0.782406   1.97204   -1.48624    0.18775    -1.26443  
C  3.00251   1.27041    2.89616    0.284083  -0.0979025   0.591121 
C  2.60482   2.17681    3.86648   -1.93391   -0.00729368 -1.6379   
N  3.51898   2.62735    4.78006    2.6091     1.99253     1.86089  
O  3.72322   1.91836    5.74411   -0.0154023 -0.192395    0.117731 
O  4.1099    3.70553    4.61245   -1.03961   -1.28553    -0.151794 
C  1.29221   2.66683    3.88315    1.14006   -0.304614   -0.406325 
C  0.437884  2.22467    2.90466    0.129637  -0.0818887  -0.387419 
C -1.68444  -1.87195   -0.741779   0.682098  -0.12325     1.27837  
C -2.43652  -2.25006   -1.8003    -2.61664    0.123074   -0.968801 
H -5.93595  -2.67838   -4.06848   -0.231676   0.269145   -0.0756361
H -6.05095  -2.42711   -2.29434    0.964632   0.391637   -0.578251 
H -4.8182   -3.54248   -3.08189   -0.908031  -0.606258    0.655041 
H -3.31762  -0.266227  -4.39362    0.688596   0.159261   -0.715288 
H -4.05721  -1.44351   -5.59525    0.331747  -0.294228    0.617945 
H -4.99533  -0.336444  -4.62308   -1.24837    0.980958   -0.694034 
H -4.09093   0.628772  -2.27538   -0.961473   0.623189   -0.013169 
H -2.92136   1.17689   -0.170515  -0.207109   0.954359    0.359742 
H -0.858906 -0.764589   1.64037    0.816121   0.0565671   0.488762 
H -0.205992  1.77215    0.0226564  0.0509623 -0.237156    0.483667 
H  2.49967   0.0524813  1.23765   -0.446605   0.452639    0.299774 
H  4.01948   0.945219   2.88415    0.438145  -0.213901    0.0905251
H  1.04455   3.46032    4.54587   -0.319979   0.1762      0.516322 
H -0.553225  2.59989    2.85093   -0.646844   0.359093    0.0909441
H -0.966699 -2.59214   -0.356589   0.0801906  0.265269    0.0341129
H -2.44347  -3.29731   -2.07646    0.253749   0.216394   -0.467845 
36
Energy=-231.428485267 Properties=species:S:1:pos:R:3:forces:R:3
C -6.40296   0.717421  -2.53098    0.643398   0.610053   -1.12942  
N -5.64053   1.3604    -1.49081   -1.25994    0.553037   -0.721306 
C -6.26827   2.30593   -0.603412   0.273856  -0.526373    0.261997 
C -4.46174   0.800043  -1.08045    2.35657   -1.37562     0.0193348
C -4.38952  -0.010495   0.079356   0.419859   1.19696    -0.835516 
C -3.23612  -0.647995   0.450552   1.03017    0.367153   -0.839406 
C -2.0554   -0.493694  -0.301776   1.40563    2.75103     1.59769  
C -0.696696 -0.570912   0.3782    -0.0406919 -1.89039    -0.561923 
C  0.427362  0.171685   0.507838  -1.98421    0.872303   -1.78338  
C  1.80058  -0.185531   0.798143   0.598231  -0.366831    2.26593  
C  2.32245   0.161764   2.08291   -1.15871   -0.0572047  -0.683186 
C  3.47869  -0.419775   2.50347    0.573676   0.454566    0.0892665
C  4.24113  -1.21714    1.66433   -1.56413    0.803703   -1.02124  
N  5.40368  -1.76053    2.14028    2.99627   -0.430374    1.18608  
O  5.53933  -2.96108    2.02173    0.0653463 -0.413616   -0.166807 
O  6.27677  -1.04148    2.65061   -1.37464   -0.488      -0.513235 
C  3.80365  -1.49812    0.363179  -0.0802452  0.182311    1.19034  
C  2.60134  -0.966553  -0.0301636 -0.68082    0.105119    0.0830635
C -2.10312   0.310278  -1.43504    0.717681  -0.293523   -0.36101  
C -3.24306   0.911895  -1.84448   -2.76206   -0.545561   -0.487967 
H -7.28398   1.31723   -2.7333    -0.264837  -0.0620152   0.202347 
H -6.70273  -0.364002  -2.48931    0.530154   0.817343    0.499238 
H -5.73558   0.923377  -3.37883   -0.409815  -0.917382   -0.663737 
H -5.44971   2.94301   -0.319298  -0.0356781  1.01915     0.0658048
H -7.17178   2.82712   -0.950117   0.713763  -0.24126    -0.351589 
H -6.51735   1.769      0.275789  -0.876409  -0.345778    1.44521  
H -5.18897   0.0934628  0.762069  -0.823357  -0.576093    0.474862 
H -3.18197  -1.2314     1.32378   -0.0837475 -0.513336    0.972523 
H -0.696108 -1.60553    0.700575   0.890076  -0.307343    0.519573 
H  0.394588  1.23042    0.204423  -0.346293  -0.233501    0.0140275
H  1.76913   0.798154   2.78791    0.0984569 -0.41294    -0.569232 
H  3.81756  -0.255819   3.50267    0.275457   0.124521    0.40524  
H  4.3295   -2.21862   -0.215196   0.384989  -0.0960507  -0.486475 
H  2.20854  -1.18635   -0.991087  -0.185077  -0.282272   -0.687693 
H -1.22156   0.433375  -2.05945    0.0322934  0.00287166  0.313184 
H -3.28361   1.30032   -2.85469   -0.0752134  0.515349    0.257418 
36
Energy=-231.431330084 Properties=species:S:1:pos:R:3:forces:R:3
C -4.02875  -4.91126  -0.184189  -0.400193   1.01138    0.141599 
N -3.113    -4.37587   0.789816   0.0939089  0.706481   0.860291 
C -2.53984  -5.1789    1.84415   -0.257534  -1.15338   -1.03045  
C -2.41792  -3.22185   0.550972   0.437639   2.69364   -1.24655  
C -1.07575  -3.24431   0.0977305 -1.04274    0.476705   1.11889  
C -0.399072 -2.09977  -0.228866  -0.414114   1.63672    0.570568 
C -1.01245  -0.838943 -0.0947615 -0.354      1.87332    2.12313  
C -0.505843  0.567422  0.192066   1.27682   -1.29591   -1.98754  
C -1.04822   1.7111   -0.287084  -0.47441   -0.6207    -1.18283  
C -0.323688  2.92191  -0.621493  -0.546511   0.706456   0.304399 
C -0.774476  3.9016   -1.55989   -0.786042  -1.33407    0.783718 
C -0.199611  5.13506  -1.5519     0.404547   0.069077  -0.565281 
C  0.908489  5.41808  -0.768784  -0.461063  -1.91366    0.0912139
N  1.45274   6.67298  -0.817025   1.52203    2.6844    -0.948822 
O  1.50748   7.29037   0.22682    0.125294   0.149649   0.437794 
O  1.88241   7.13617  -1.88501   -0.785943  -0.847822   0.972623 
C  1.4349    4.4459    0.0920831 -0.820335   0.459033  -0.435544 
C  0.806347  3.22681   0.131741   0.0964813  0.247518  -0.020083 
C -2.32448  -0.796023  0.363114  -0.7997     0.0905665 -0.413419 
C -3.02565  -1.91696   0.64758   -0.660907  -2.53732   -0.93607  
H -4.97805  -5.06512   0.317872  -0.373032  -0.520868   0.109734 
H -3.79341  -5.82007  -0.800431   0.443512   0.761957   0.697631 
H -4.19557  -4.02505  -0.811443  -0.0250133 -0.558906  -0.457094 
H -2.19762  -6.01159   1.25581    1.18719   -1.13684    0.529378 
H -1.80672  -4.77213   2.55497   -0.285996   0.287195  -0.932911 
H -3.36123  -5.55323   2.39959   -0.91234   -0.396822   1.02089  
H -0.554978 -4.15057   0.251059   0.480162  -0.822813  -0.565905 
H  0.603779 -2.12005  -0.544599   1.04315   -0.192664  -0.324336 
H  0.497135  0.580244  0.602221   0.108859   0.0167313 -0.166871 
H -2.08137   1.68201  -0.668922   0.589793  -0.0542061 -0.110747 
H -1.64083   3.73127  -2.21456    0.423159  -0.110869   0.526901 
H -0.602888  5.90805  -2.16833   -0.0592108  0.332437  -0.360096 
H  2.19495   4.72263   0.781947   0.604495  -0.018673   0.163848 
H  1.14258   2.47357   0.799232   0.347839  -0.246986   0.539623 
H -2.84431   0.15461   0.454173   0.201484  -0.238467   0.123898 
H -4.10156  -1.83825   0.743735   0.0727217 -0.202295   0.568422 
36
Energy=-231.557241543 Properties=species:S:1:pos:R:3:forces:R:3
C -3.81953    4.45027  -2.55385    0.914474   0.0899267    0.99969  
N -4.30636    3.17586  -2.09301   -1.21864    1.50427     -0.042859 
C -5.64143    2.76711  -2.44977    0.507507  -0.415503    -0.130822 
C -3.45028    2.20141  -1.65768    2.17223   -1.16273      1.01076  
C -3.05282    1.13291  -2.49891   -0.71867    0.524428     1.3839   
C -2.12947    0.201854 -2.10508    0.498234  -0.367638     1.69983  
C -1.55644    0.256797 -0.819579  -0.715129  -0.941519     2.58328  
C -1.01981   -0.798046  0.142025   1.3696    -0.346965    -2.04794  
C -0.0647224 -0.61313   1.08297   -0.203074   1.76721     -0.536337 
C  0.838149  -1.5393    1.71493   -1.45075   -2.14311      1.0874   
C  0.273522  -2.73246   2.26372   -0.152853   0.757754    -0.950728 
C  1.10671   -3.72545   2.6781     0.0986501 -0.404008     0.329734 
C  2.48107   -3.55184   2.72551   -0.842807   1.67647     -1.25233  
N  3.27156   -4.58095   3.16069    1.68642   -3.04943      0.316047 
O  3.85707   -4.41255   4.21073    0.249905   0.16672      0.210361 
O  3.36597   -5.63323   2.50988   -0.492286   1.41637      0.519944 
C  3.0598    -2.35445   2.28429   -0.842132  -0.851594     0.136026 
C  2.21868   -1.38413   1.80075   -0.544318   0.392217    -0.274619 
C -1.94566    1.28975   0.0256673  0.358825   0.766068     0.154136 
C -2.82148    2.24541  -0.359956  -0.695859   1.81453     -2.0601   
H -4.28909    5.21313  -1.94191   -0.378255   0.536212    -0.137849 
H -3.8761     4.76406  -3.63061   -0.0840814 -0.888404     0.733884 
H -2.78257    4.41521  -2.19309    0.119086   0.464337    -0.635842 
H -5.80759    1.91578  -1.81396   -0.882791  -0.157469     0.487921 
H -6.44331    3.5189   -2.4486     0.645052  -0.0823074    0.497973 
H -5.56759    2.36905  -3.42927   -0.541252  -0.429966    -1.60624  
H -3.67039    0.955145 -3.33738    0.0369175 -0.000582321 -1.10488  
H -1.8535    -0.6014   -2.72511    0.181608  -0.78168     -0.772162 
H -1.27639   -1.80317  -0.171415   0.192191  -0.188986     0.0600557
H  0.156757   0.415274  1.41066    0.129307  -0.196568    -0.610564 
H -0.809114  -2.92237   2.26396    0.62997    0.349222    -0.095702 
H  0.697431  -4.66322   2.98337   -0.128207  -0.426772     0.263468 
H  4.11764   -2.29149   2.19961    0.508254   0.274197     0.20942  
H  2.61375   -0.477563  1.416      0.435955   0.585629    -0.286    
H -1.50667    1.38507   1.01582   -0.253301  -0.109305    -0.230339 
H -2.88424    3.1516    0.229886  -0.589774  -0.141018     0.0914873
36
Energy=-231.855816245 Properties=species:S:1:pos:R:3:forces:R:3
C  4.41763  -1.3064     0.839921   0.691899 -1.07637    0.312787  
N  3.14992  -1.96344    1.00845    0.184186 -0.257512  -1.49713   
C  2.99908  -3.25132    1.63916    0.097104  0.821846   0.326862  
C  2.00624  -1.23523    0.825023  -1.77614   1.84423   -1.20137   
C  1.24231  -0.764635   1.92152    0.197443 -0.822211  -1.26493   
C  0.14639   0.0385587  1.75312   -0.264739  0.181083  -1.34118   
C -0.284418  0.405695   0.463342  -2.22908  -2.4376    -0.734826  
C -1.75806   0.670432   0.20525    0.948971  1.79242    0.70547   
C -2.76183   0.218382  -0.582064   1.70358  -1.20524   -0.290589  
C -4.02474   0.834977  -0.873351  -0.525343  1.26679    1.88906   
C -4.46645   1.92517   -0.0609667  0.963425 -0.431687  -0.410957  
C -5.58185   2.612     -0.429884  -0.225244  0.262299   0.188206  
C -6.38396   2.19077   -1.4789     1.78468  -0.988937  -0.170433  
N -7.50023   2.91477   -1.8       -2.0214    2.40614   -0.820036  
O -8.55798   2.31909   -1.7902    -0.333449 -0.295392  -0.161769  
O -7.42168   4.12274   -2.07277    0.365318 -1.37435    0.506626  
C -6.0287    1.0661    -2.23537    0.175174  0.852763   0.700881  
C -4.86466   0.420166  -1.90281    0.470206 -0.0783634  0.0956123 
C  0.443994 -0.0591599 -0.625809  -0.304972  0.535661  -0.607895  
C  1.55556  -0.815532  -0.479647   2.36968   0.010269   1.41781   
H  4.50663  -0.441201   1.48832   -0.199977  0.528835   0.00296832
H  4.75103  -1.02037   -0.193573  -0.551484 -0.481898   0.738781  
H  5.08518  -2.05245    1.29206    0.538678  0.28652   -0.571654  
H  1.93516  -3.31877    1.78113   -0.409951 -0.830471  -0.231084  
H  3.47075  -4.13621    1.18896   -0.305496  0.513972  -0.410671  
H  3.39945  -3.12676    2.61257    0.707826 -0.451251   1.47424   
H  1.41439  -1.25165    2.84305    0.36706   0.169802   1.04959   
H -0.429717  0.367889   2.56887   -0.529207  0.196136   0.943548  
H -1.8953    1.57825    0.78092   -0.912249  0.304953   0.0621706 
H -2.61274  -0.724254  -1.13275    0.204455  0.401243   0.132676  
H -3.87901   2.29767    0.790102  -0.287415 -0.402466  -0.563011  
H -5.85666   3.49547    0.103108  -0.258213  0.356024   0.263325  
H -6.57888   0.840446  -3.11659   -0.395558 -0.395448  -0.270707  
H -4.53253  -0.410507  -2.47346    0.115564 -0.567039  -0.530649  
H  0.16214   0.223906  -1.63707   -0.232502 -0.0703382  0.211085  
H  2.21703  -0.924718  -1.33028   -0.122837 -0.564406   0.0571957 
36
Energy=-233.219735412 Properties=species:S:1:pos:R:3:forces:R:3
C -0.722279    5.41598  -0.128509  0.415635   -0.584776  -0.316402  
N -1.41806     4.14191  -0.172517 -0.529334    2.67878    1.05847   
C -2.83957     4.14699  -0.359194  0.160168   -0.602268  -0.247755  
C -0.71262     2.99944  -0.247047  1.35554    -2.28137    0.170925  
C  0.0597034   2.50549   0.844289 -0.206971    1.00098   -0.202722  
C  0.846227    1.39284   0.769616 -0.384221   -0.537645  -0.705745  
C  0.821206    0.591981 -0.39822  -0.688063    0.995425  -0.0449995 
C  1.49499    -0.636708 -0.525227  0.819908   -1.47218    0.966777  
C  2.23976    -1.24622   0.43538  -0.501316    1.50571    0.484917  
C  2.88658    -2.51919   0.433314  0.136703    0.456519   0.00464978
C  2.44223    -3.57784  -0.351868  0.355694   -0.224363  -0.0413939 
C  3.14033    -4.76246  -0.349621 -0.469342   -0.39589   -0.273233  
C  4.22578    -4.9146    0.489022  0.156265    0.576374   0.191564  
N  4.88954    -6.17628   0.49937  -1.29572     0.0425332 -0.427948  
O  4.39218    -7.0981   -0.12571   0.0897644   0.192275  -0.0582496 
O  5.86934    -6.26374   1.17149   1.67389    -0.323592   0.933219  
C  4.693      -3.8345    1.28441  -0.0189283  -1.22086   -0.480764  
C  4.03325    -2.64528   1.25187  -0.279825    0.0589905 -0.606766  
C  0.0230607   1.02482  -1.47591   0.0635911   0.39709    0.0188551 
C -0.697       2.20094  -1.39773  -0.142104    0.220891  -0.646613  
H -0.577213    5.71509  -1.17618   0.278211    0.30727    0.052938  
H  0.254025    5.24189   0.340161 -0.184767    0.290062  -0.112348  
H -1.24813     6.227     0.367855 -0.187731   -0.292316   0.263415  
H -3.31733     5.083    -0.626396  0.478973    0.112465  -0.180379  
H -2.97627     3.38948  -1.09123  -0.886028   -0.46378   -1.15881   
H -3.33398     3.75555   0.510254 -0.342447    0.0153624  0.928498  
H  0.0580317   3.07573   1.76202  -0.0177323   0.121668   0.0304842 
H  1.40805     1.06591   1.62846   0.0226544   0.103373   0.0156336 
H  1.3302     -1.17693  -1.42178  -0.100133   -0.312546  -0.833211  
H  2.39404    -0.642088  1.34717   0.133922   -0.485952  -0.433425  
H  1.5878     -3.50205  -0.989382 -0.311958    0.272095  -0.100587  
H  2.82626    -5.60009  -0.977992  0.152355    0.295332   0.270151  
H  5.56383    -4.02388   1.88189   0.211164    0.115271   0.162484  
H  4.42573    -1.75017   1.7155   -0.112069   -0.24543    0.262986  
H -0.00127235  0.492373 -2.42975   0.149601   -0.016851   0.471797  
H -1.17949     2.57808  -2.3141    0.00465693 -0.298638   0.583585  
36
Energy=-232.374960678 Properties=species:S:1:pos:R:3:forces:R:3
C  6.30897   1.64883    1.75754  -0.973696     0.0204147 -0.293667 
N  5.9786    0.551825   0.864707  2.22239      1.19286   -0.37561  
C  6.98667  -0.42213    0.557942 -0.567349    -0.648807   0.732022 
C  4.7064    0.356165   0.475291 -2.81256      0.0259374 -1.22127  
C  4.04262   1.22978   -0.434476  0.981936    -0.0554929  0.773698 
C  2.73004   1.09939   -0.78423  -1.327       -1.32546   -0.0120005
C  1.99199  -0.0234436 -0.336619  1.31589     -0.538835   1.73609  
C  0.631891 -0.500505  -0.464724 -2.2148       1.95167   -1.18876  
C -0.506011  0.0145197  0.072748  2.42719     -0.357108   0.991919 
C -1.86669  -0.243756  -0.288242 -0.15275      0.303538   0.104931 
C -2.36429  -1.45507   -0.757068 -0.0697008    0.265353   0.0210418
C -3.69927  -1.56413   -1.06795  -0.134959    -0.474449  -0.435811 
C -4.513    -0.452405  -0.986866  0.447678     0.94973    0.189295 
N -5.87007  -0.585897  -1.40465  -0.0710343    1.12595    1.38978  
O -6.66983   0.252177  -1.02275   0.175588     0.0956877 -0.217227 
O -6.15426  -1.55721   -2.0333   -0.494044    -1.22661   -1.05237  
C -4.01525   0.784606  -0.497374 -0.968464    -0.875283  -0.516915 
C -2.70529   0.886286  -0.144901  0.129486    -0.740486   0.487886 
C  2.63805  -0.936246   0.520821  0.682947     0.371696   0.119512 
C  3.9435   -0.730152   0.922304  0.478665    -0.237611   0.69004  
H  5.63913   1.54883    2.62324   0.0856132    0.330048   0.0876561
H  6.07369   2.57482    1.21873   0.204978     0.200512   0.396803 
H  7.32615   1.67349    2.13884   0.0210333   -0.298512  -0.446571 
H  7.95245  -0.0853996  0.197885 -0.0776789    0.54494    0.0867333
H  7.04671  -0.929023   1.48953   1.31758     -1.08779    1.02752  
H  6.6204   -1.1716    -0.118624 -0.352394    -0.06598   -0.680471 
H  4.6001    2.06863   -0.825574  0.036978     0.0489938  0.0281656
H  2.2814    1.79025   -1.47818  -0.141686     0.101358   0.0231466
H  0.525486 -1.10644   -1.32746  -0.282548    -0.855332  -0.724018 
H -0.347751  0.630369   0.975978 -0.248833     0.102642  -0.691298 
H -1.75405  -2.32643   -0.859798  0.412055    -0.143458   0.0939921
H -4.11938  -2.5125    -1.41322   0.136507     0.377244   0.137331 
H -4.72077   1.59029   -0.43185  -0.0590367    0.26848    0.0714559
H -2.30762   1.75023    0.370544 -0.0836562    0.0862753 -0.373982 
H  2.11672  -1.79326    0.954001  0.000980757  0.360396  -0.334572 
H  4.35449  -1.38055    1.71149  -0.0452992    0.207489  -0.624471 
36
Energy=-232.247144617 Properties=species:S:1:pos:R:3:forces:R:3
C -1.15583    5.26816  -1.18568    0.309602   0.274122   0.967047 
N -0.0541629  4.70805  -0.422139   0.25687    1.07554   -0.87916  
C  0.766684   5.51017   0.441378  -1.25071   -0.0321795  0.334768 
C  0.103217   3.37255  -0.411085   0.74343   -3.27194   -0.516    
C  0.537644   2.64465  -1.55691   -0.79157    1.08448    0.176958 
C  0.629568   1.2837   -1.59616    0.254333  -0.96298    1.1635   
C  0.409664   0.53048  -0.417117   1.6437     1.94767    0.850902 
C  0.88021   -0.809094 -0.13968    0.361161  -1.97061   -0.562138 
C  2.053     -1.43889   0.137563  -0.735501   2.82724   -1.06896  
C  2.3103    -2.83964   0.264967   0.238025   0.118026   0.606299 
C  1.48123   -3.84295  -0.225642   0.24968    0.139716   0.136581 
C  1.83335   -5.16012  -0.0473969 -0.247508  -0.585031  -0.0348471
C  2.96179   -5.47317   0.682872   0.118158   1.18708    0.411592 
N  3.23416   -6.85665   0.895422   0.396561  -0.0338901  1.64826  
O  3.03557   -7.33435   2.00005   -0.134227   0.414322  -0.404026 
O  3.71763   -7.44521  -0.0206901  0.365869  -0.881056  -1.27186  
C  3.81992   -4.45454   1.1764    -0.519751  -1.6068    -0.145675 
C  3.50055   -3.14944   0.963628  -0.361407   0.067086  -0.900925 
C  0.0322569  1.22738   0.748086  -0.351083   0.165815  -0.314164 
C -0.132642   2.59867   0.732328  -0.739189   0.400127   0.28867  
H -1.47887    6.14505  -0.607024  -0.30675   -0.0658572 -0.259558 
H -1.96814    4.53175  -1.21697    0.195076   0.212358  -0.11703  
H -0.912107   5.61481  -2.18622    0.198001  -0.121565  -0.25309  
H  1.66656    5.98188   0.0626128  0.0163976 -0.0351101 -0.601014 
H  0.0360756  6.21143   0.762053  -0.0560147  1.66586    0.613109 
H  1.021      4.97663   1.33818    0.373644  -0.630016   0.297961 
H  0.755783   3.20283  -2.45594   -0.0673227  0.0831704 -0.0493768
H  0.965333   0.787347 -2.49117    0.0134949 -0.107636  -0.0488857
H  0.0120623 -1.41348  -0.201621  -0.772594  -1.26075    0.152166 
H  2.93188   -0.771238  0.181902  -0.332826  -0.456246   0.143595 
H  0.585054  -3.63398  -0.769177  -0.227436   0.318425  -0.148056 
H  1.21188   -5.96608  -0.446519   0.21525    0.316643   0.135306 
H  4.69525   -4.78211   1.70335    0.256945   0.126711   0.15285  
H  4.18493   -2.34067   1.18213   -0.124546  -0.181991   0.323386 
H -0.211751   0.710471  1.6793     0.305099  -0.0659648 -0.426596 
H -0.577134   3.07997   1.61863    0.507126  -0.154755  -0.401606 
36
Energy=-232.371251079 Properties=species:S:1:pos:R:3:forces:R:3
C -3.21661   3.42079    0.544071  -1.18098    0.00542412  1.42883   
N -3.03211   2.15811    1.24064    0.480547   0.489028    0.403077  
C -4.07336   1.47506    1.95864   -0.702313   0.838159   -1.39965   
C -1.88363   1.4911     1.02959    3.11325   -1.50604    -0.306556  
C -0.635851  1.93086    1.55981   -1.12604    0.392962   -0.241678  
C  0.554377  1.31781    1.29576    0.56348   -1.53858    -0.614669  
C  0.573083  0.106295   0.562468  -2.02005    0.276453   -0.85165   
C  1.61548  -0.76553    0.0929132  3.27933    0.921003    0.382586  
C  2.65501  -0.443351  -0.72227   -1.9535     1.35863     0.389261  
C  3.90536  -1.09617   -0.944948  -0.204281  -0.526189   -0.583872  
C  4.59926  -1.73212    0.0791409  0.0275475 -0.132393   -0.301418  
C  5.76421  -2.40403   -0.20747    0.463154  -0.242583    0.432041  
C  6.27278  -2.37395   -1.49009   -0.731914   0.270377   -0.615761  
N  7.51265  -3.03041   -1.74403   -0.476455  -0.761117    1.06449   
O  7.74468  -4.063     -1.1376    -0.187676   0.195075   -0.0615214 
O  8.27232  -2.49805   -2.49163    0.973863   0.639474   -1.25552   
C  5.56394  -1.73734   -2.54357    1.18905   -0.58482     0.645456  
C  4.38735  -1.1097    -2.27472   -0.365721  -0.272926    0.610761  
C -0.653129 -0.384498   0.0712127 -0.499347   0.511814    0.234461  
C -1.83041   0.305202   0.286119  -0.612194  -0.0436273  -0.421123  
H -3.47555   4.12054    1.35119   -0.202151   0.507135   -0.397059  
H -4.07266   3.31115   -0.132902   0.137174   0.261411   -0.163607  
H -2.36166   3.83759    0.0187377  0.122102  -0.676316    0.108945  
H -3.90986   1.06055    2.94718    0.697307   0.391318    0.0261563 
H -4.8079    2.24236    1.94854   -1.2255     0.522093    0.854246  
H -4.49706   0.706328   1.33968   -0.231253  -0.966734   -0.331665  
H -0.631859  2.82846    2.16123   -0.0471313  0.0714802  -0.00991534
H  1.46705   1.69504    1.72572    0.145896   0.0415608  -0.0819249 
H  1.72389  -1.63325    0.691336  -0.0196295 -1.04949     0.28757   
H  2.49333   0.461788  -1.33442    0.184112  -0.359017    0.278875  
H  4.24783  -1.74841    1.08833   -0.329354   0.167694    0.243856  
H  6.31368  -2.93364    0.57528   -0.180323   0.185826   -0.320414  
H  6.00963  -1.78955   -3.51816   -0.0406249  0.0536628  -0.295392  
H  3.73421  -0.740799  -3.05417    0.288085   0.191669    0.0289872 
H -0.711159 -1.27998   -0.552206   0.288959   0.282719    0.302529  
H -2.73539  -0.0308777 -0.245684   0.382576   0.0848595   0.531269  
36
Energy=-232.325294065 Properties=species:S:1:pos:R:3:forces:R:3
C  0.0604488 -0.873512  -5.42828  -0.383913    1.45625   -0.88229  
N -0.624271   0.0477347 -4.53581   0.0276242  -0.633839   0.384413 
C -1.86701    0.695815  -4.85606   0.138537   -0.993305  -1.34153  
C -0.228944   0.0954617 -3.25134   1.34606     0.234915   3.03294  
C  0.999447   0.697751  -2.8516   -0.426288   -0.463036  -0.99305  
C  1.46096    0.689949  -1.56742  -0.673123   -0.248996   1.19827  
C  0.644701   0.175306  -0.530732 -0.912524   -0.567969  -1.45201  
C  0.918323   0.0624044  0.857187  2.67548     0.864762   1.74912  
C  2.14311   -0.174554   1.39819  -0.25602    -1.61824   -2.37319  
C  2.61431   -0.233876   2.75652  -0.632857    1.18416    0.444633 
C  3.1596    -1.30644    3.45434  -0.124251    0.420646  -0.463266 
C  3.6256    -1.11548    4.73382   0.21986    -0.26006    0.62081  
C  3.47594    0.115721   5.33914  -0.406407    0.79219   -1.02747  
N  3.90588    0.269184   6.68994   1.46468    -0.345836  -0.17213  
O  5.10195    0.184916   6.91394  -0.323739    0.0291267 -0.232299 
O  3.06779    0.406544   7.52549  -1.07721     0.403859   0.93569  
C  2.93154    1.21888    4.62906   0.541555   -0.765637   1.40893  
C  2.51056    1.04732    3.34691   0.478729   -0.553507  -0.0718998
C -0.601373  -0.377724  -0.887471  0.0150113   0.0904719 -0.493222 
C -1.00263   -0.429048  -2.20816  -0.465706   -0.489333  -0.141976 
H  0.806217  -0.240039  -5.92896   0.173085   -0.432791  -0.484035 
H -0.675754  -1.2214    -6.1632    0.293485   -0.12896    0.0572648
H  0.593306  -1.71318   -4.99047  -0.402733    0.122072   0.500364 
H -2.47799    1.18471   -4.10542   0.725498   -0.164307   0.39227  
H -1.54062    1.35877   -5.61918  -0.340567    1.51312   -0.73915  
H -2.4823    -0.0130344 -5.37811  -0.905262   -0.605706  -0.207059 
H  1.61851    1.13815   -3.61986   0.00857882 -0.0245938 -0.090007 
H  2.39768    1.16252   -1.32377   0.109622   -0.0432488  0.0753478
H  0.16286    0.414412   1.51153  -0.823972   -0.100124   0.546028 
H  2.89531   -0.549901   0.681626 -0.240487    0.178237   0.172697 
H  3.26221   -2.27965    3.02474  -0.0937039  -0.239186  -0.374942 
H  4.08225   -1.93634    5.29308  -0.174485    0.297769  -0.229984 
H  2.88229    2.15021    5.15953  -0.0754417   0.316359  -0.0401291
H  2.22931    1.87661    2.71178  -0.239142   -0.0727459  0.286464 
H -1.25936   -0.846761  -0.151973  0.419246    0.283089  -0.063467 
H -1.90792   -1.00708   -2.45532   0.34077     0.564391   0.0678623
36
Energy=-232.590346584 Properties=species:S:1:pos:R:3:forces:R:3
C  2.91005    5.32636   0.832282   0.140257  -0.983615   1.08739    
N  1.66902    4.71795   1.28126    0.399335   1.18658    0.528642   
C  0.588568   5.52047   1.78445    0.395594   0.578539  -1.31907    
C  1.43475    3.41563   1.04147   -0.274797  -3.32761   -0.303999   
C  2.11214    2.37556   1.7421     0.0753729  1.21367   -0.242037   
C  1.95143    1.04932   1.46383   -1.14271   -1.02794   -0.841926   
C  0.975955   0.642541  0.521057  -0.157037   1.93063   -0.904809   
C  0.570186  -0.626772 -0.0192876  1.66595   -2.6046     0.835132   
C  1.34507   -1.52819  -0.679547   0.476709   2.02643    0.306063   
C  1.12768   -2.91811  -0.924192  -0.0653101  0.2804    -0.596076   
C  0.227548  -3.67688  -0.18343    0.0015562 -0.236208  -0.253678   
C  0.0361085 -5.00106  -0.500575  -0.314736  -0.259794   0.510686   
C  0.794594  -5.58195  -1.49653    0.281246   0.582017  -0.427692   
N  0.606648  -6.97021  -1.76107   -0.747867   0.418973   1.03229    
O -0.317845  -7.54181  -1.20751    0.0637514  0.166509  -0.148913   
O  1.40492   -7.50036  -2.46895    1.05956   -0.916472  -1.1913     
C  1.70668   -4.81103  -2.26553   -0.599774  -1.15102    0.435836   
C  1.86696   -3.48934  -1.98624   -0.639366   0.254793   0.255631   
C  0.249593   1.64699  -0.149237   0.258099   0.633349   0.280147   
C  0.495581   2.9838    0.096266  -0.108856   0.579838  -0.474695   
H  3.53353    4.49132   0.482848   0.0107602  0.329641   0.140279   
H  3.36584    5.77442   1.72369    0.340493   0.225521  -0.324733   
H  2.85707    6.04917   0.0227167 -0.487597   0.155506  -0.0488881  
H  0.303661   5.48576   2.8301     0.516912  -0.361252   0.267286   
H  0.9423     6.47597   1.48398   -0.142825   1.53326    0.462911   
H -0.295705   5.37649   1.19206   -0.788411  -0.385339  -0.218229   
H  2.82847    2.66102   2.49894    0.0535696  0.0657096 -0.000653139
H  2.49018    0.306569  2.02794    0.0950566 -0.124066  -0.0629084  
H -0.324614  -0.989449  0.41729   -1.04274   -0.249869   0.0849887  
H  2.26141   -1.10349  -1.12685   -0.333999  -0.350869   0.290529   
H -0.35308   -3.26446   0.61344   -0.0512016  0.343565   0.219655   
H -0.684893  -5.61134   0.0497347  0.295813   0.197953  -0.236071   
H  2.23148   -5.32991  -3.04433    0.167617   0.0195421 -0.238705   
H  2.42908   -2.82391  -2.62768    0.219759  -0.23865    0.170995   
H -0.476532   1.41315  -0.931515   0.290214  -0.177205   0.372017   
H  0.01809    3.73015  -0.559267   0.0895951 -0.32793    0.553909   
36
Energy=-231.545914843 Properties=species:S:1:pos:R:3:forces:R:3
C  4.88776  -4.38221   -0.302238  1.11305    -0.284774     1.11618  
N  4.9135   -3.1151     0.410108  0.438207   -2.05948     -0.493225 
C  6.16499  -2.53474    0.800638 -0.420274    0.338706    -0.136899 
C  3.77321  -2.40404    0.460594 -2.45056     1.67942      0.430942 
C  2.66268  -2.79646    1.26322   0.901109   -0.525405    -0.644627 
C  1.46767  -2.13762    1.27196  -0.893393    1.82045     -0.227188 
C  1.32884  -0.924933   0.55365   2.12636     2.76088     -1.89047  
C  0.453576  0.278755   0.442115 -2.55301    -1.72265      1.01136  
C  0.195527  1.34542   -0.360745  2.8536     -1.51118      0.853061 
C -0.928495  2.23366   -0.350424 -0.346619   -0.121629    -0.373778 
C -1.48772   2.84835    0.764977  0.123684   -0.200189    -0.349796 
C -2.57081   3.68077    0.607877 -0.662162    0.172848     0.359721 
C -3.13888   3.83513   -0.640379  0.684206   -0.719162    -0.817578 
N -4.31131   4.6383    -0.758758  0.798356    1.2456      -0.701604 
O -4.2325    5.65411   -1.4294    0.0290012  -0.400488    -0.122424 
O -5.27233   4.31027   -0.135664 -1.15398    -0.502523     0.758711 
C -2.56632   3.22078   -1.78594  -0.973987    0.96075      0.774355 
C -1.46694   2.43238   -1.64324   0.582265    0.4777       0.598883 
C  2.42916  -0.480757  -0.206492  1.50955    -1.36706     -0.325014 
C  3.5975   -1.21561   -0.259612  0.490383    0.152042    -0.755411 
H  5.26248  -5.09935    0.44169   0.107494   -0.515925    -0.438925 
H  5.59835  -4.3151    -1.13511  -0.189525   -0.222052    -0.0734272
H  3.92488  -4.74944   -0.64672  -0.0751456   0.595971     0.0824933
H  7.07768  -2.99516    0.438991 -0.304874   -0.187853    -0.375201 
H  6.05742  -1.52635    0.484478  0.737622    1.22682     -0.5039   
H  6.22805  -2.46271    1.87042   0.0877916  -0.372189     0.906766 
H  2.76137  -3.69434    1.85608   0.00812042 -0.0816817   -0.0362956
H  0.662857 -2.48025    1.90046  -0.150618   -0.0674863    0.0406721
H -0.3167   -0.0229878  1.10425  -1.68106     0.683691     0.884533 
H  1.03008   1.63025   -1.02598  -0.795367   -0.000519461 -0.170742 
H -1.08996   2.72552    1.74932   0.345763   -0.204353     0.204795 
H -3.01168   4.19593    1.46541   0.166073   -0.2046      -0.312459 
H -3.04722   3.41942   -2.72427   0.0334506  -0.0589207   -0.307896 
H -0.902923  2.06313   -2.48927  -0.351204   -0.195191     0.0231568
H  2.37798   0.412968  -0.833018  0.0431281  -0.521958     0.421036 
H  4.37015  -0.913607  -0.985258 -0.177439   -0.0676019    0.590191 
36
Energy=-233.037363003 Properties=species:S:1:pos:R:3:forces:R:3
C -1.12327    2.69365    4.46542    0.265222  -0.868962  -0.165332 
N  0.272138   2.49231    4.11673   -0.861702   1.34986    1.21597  
C  1.31155    2.85519    5.03801   -0.570954   0.442008  -0.122233 
C  0.58955    1.73866    3.04917    0.4453    -1.40551   -2.43472  
C  0.347582   2.16761    1.71165   -0.51625    0.256023   0.886526 
C  0.586811   1.39119    0.615234   0.688268  -0.758405   0.154802 
C  1.22488    0.136161   0.768887  -0.315695   0.424271   1.25191  
C  1.58871   -0.732462  -0.278959   0.060349  -0.237136  -2.56471  
C  1.19033   -0.609581  -1.57323   -1.70611    1.77968    0.362235 
C  1.46867   -1.28203   -2.81189    0.967855  -1.05831    1.26454  
C  1.58838   -0.671833  -4.05609   -0.0780897 -0.15801    0.165031 
C  2.04111   -1.40355   -5.12862   -0.208996   0.290827  -0.480019 
C  2.29609   -2.75147   -4.9777    -0.313813  -0.493135   0.826535 
N  2.67832   -3.48232   -6.14118    0.0861846 -1.17026    1.42248  
O  2.56557   -4.69678   -6.12646   -0.191644   0.145422   0.0668012
O  3.16714   -2.85766   -7.03015    0.513107   0.830401  -1.56025  
C  2.18811   -3.37893   -3.70798    0.0719409 -0.0619939 -1.41561  
C  1.78439   -2.64922   -2.63323    0.513919   0.471873  -0.302883 
C  1.52775   -0.292267   2.07676   -0.1941     0.258124   0.205333 
C  1.19659    0.482286   3.17141   -0.0336158 -0.371264   0.617879 
H -1.38064    1.87736    5.15504   -0.470261   0.0448232  0.0110601
H -1.71128    2.59321    3.54494    0.026013   0.0961162  0.338123 
H -1.35594    3.62711    4.97059    0.342281   0.214927  -0.185817 
H  1.69339    2.12913    5.74708   -0.0624434 -0.47687   -0.0500399
H  2.06506    3.24339    4.39775    1.36746    0.0381636 -0.261417 
H  0.974666   3.71419    5.58776   -0.363548   0.36811    0.571771 
H -0.0969065  3.14176    1.56721   -0.0657617  0.0722442  0.0641966
H  0.384902   1.76932   -0.372889  -0.0365746  0.0141295 -0.021863 
H  2.34124   -1.44941   -0.0728223  0.540673  -0.636199   0.366902 
H  0.397535   0.141538  -1.7389     0.440606   0.0600416  0.139042 
H  1.37018    0.362611  -4.21274   -0.113723   0.393383   0.229586 
H  2.16868   -0.940014  -6.11044   -0.0488713 -0.196708   0.377906 
H  2.43822   -4.42156   -3.66834    0.037065  -0.25189    0.137988 
H  1.82743   -3.03135   -1.62213   -0.26859   -0.163914  -0.252176 
H  1.96535   -1.27287    2.27881   -0.118706   0.337192  -0.349277 
H  1.30966    0.0409789  4.17501    0.173201   0.420937  -0.510279 
36
Energy=-231.87949779 Properties=species:S:1:pos:R:3:forces:R:3
C -1.38251  -2.99536   -3.97608   -1.305      -1.2852      0.374658 
N -1.41913  -3.24136   -2.54366    0.523994    0.749322   -0.0269149
C -1.76016  -4.50434   -1.94734   -0.0181832  -0.402915   -1.71714  
C -0.859929 -2.32164   -1.73753    1.16015     2.54771     1.94116  
C -1.45605  -1.04873   -1.50128    0.0132368  -0.979931   -0.800395 
C -0.871723 -0.0691591 -0.75216    1.34058     0.246679    1.5484   
C  0.331113 -0.340794  -0.0555678  1.38802    -1.96633    -0.978702 
C  1.27074   0.331275   0.840801  -0.231961    3.43068     0.306403 
C  2.37999   1.07845    0.595363  -0.391821   -1.71809    -2.63724  
C  3.14298   2.06095    1.31194   -0.687095   -0.66928     1.70903  
C  3.53788   3.29213    0.799152  -0.0525838  -0.323806    0.0900377
C  4.10345   4.2247     1.63648    0.330956    0.366128   -0.298568 
C  4.34491   3.90114    2.95621   -0.102175   -1.01784     0.274985 
N  5.01379   4.87127    3.75957   -0.446816   -1.31166     1.17765  
O  5.51187   4.50821    4.81217    0.0409534  -0.107084   -0.2578   
O  4.96813   6.00149    3.3855     0.25776     1.67747    -0.534996 
C  3.93343   2.65089    3.49017    0.799367    1.25326     0.085115 
C  3.3318    1.74142    2.67687   -0.436984    0.597508   -0.317297 
C  0.917046 -1.61115   -0.224899  -0.497938   -0.49109    -0.840741 
C  0.342399 -2.5521    -1.05692    0.344724   -0.650652   -0.325149 
H -2.44061  -3.04551   -4.26944    0.0785774  -0.0578715  -0.64939  
H -0.833857 -3.82112   -4.44536    0.0053422   0.184519   -0.238668 
H -0.999487 -2.03691   -4.31566    0.218095   -0.0989949   0.670899 
H -1.57322  -4.72305   -0.901881   0.14619     0.853707   -0.0892762
H -2.78964  -4.55922   -2.20337   -1.51551    -0.662673    0.482042 
H -1.30758  -5.27949   -2.53717    0.630314   -0.89136    -0.228942 
H -2.39784  -0.835304  -1.98595   -0.00396453  0.00139775 -0.0893204
H -1.37043   0.874464  -0.607231   0.0466518   0.171581   -0.0523466
H  0.765664  0.50547    1.75588   -0.237811    0.359037    1.30098  
H  2.8791    0.855383  -0.364463  -0.564818    0.305365   -0.128424 
H  3.39233   3.56219   -0.224618  -0.197291   -0.161      -0.396344 
H  4.39791   5.20898    1.26286   -0.104281   -0.388748    0.156202 
H  4.12608   2.49116    4.53352   -0.00902104 -0.157291    0.243406 
H  2.86583   0.841681   3.05577    0.368233    0.00787811  0.010779 
H  1.87418  -1.87366    0.232131  -0.38268     0.285121   -0.0452223
H  0.913446 -3.46799   -1.28009   -0.507213    0.304436    0.281124 
36
Energy=-232.455757286 Properties=species:S:1:pos:R:3:forces:R:3
C  5.42283   3.68276   -0.896259   -1.06481   -0.327958   0.0932013 
N  5.49204   2.25875   -0.618783    2.14106    2.06504   -1.55018   
C  6.78386   1.68106   -0.388068   -0.39844   -0.574729   0.554931  
C  4.36681   1.56152   -0.381795   -2.38006   -1.50833    0.146989  
C  3.41934   1.26852   -1.40548     0.853799   0.814278   0.138279  
C  2.2338    0.632576  -1.17685    -0.318722  -0.723492   1.07945   
C  1.95282   0.111584   0.109795    1.50471    0.991382   0.262516  
C  0.795482 -0.58016    0.54114    -2.71657   -0.814514  -1.46926   
C -0.445443 -0.435746   0.00429944  1.96118    2.25392    0.498349  
C -1.67507  -1.1199     0.292803   -0.24638   -1.11002   -0.299213  
C -2.59229  -0.862826   1.30637     0.510387  -0.0202108 -0.492748  
C -3.73649  -1.6205     1.39264    -0.646381  -0.312188   0.346207  
C -3.92454  -2.67593    0.523527    1.08789    0.225222  -0.896205  
N -5.08518  -3.48965    0.678193   -1.16145    0.968875  -0.352893  
O -6.15481  -3.01641    0.332103    0.435058  -0.0377447  0.00746376
O -4.9506   -4.55463    1.19505     0.287828  -1.33184    0.427418  
C -2.99879  -2.93705   -0.521637   -1.38939   -0.348674   0.9652    
C -1.88726  -2.16179   -0.640064   -0.31507    0.822602   0.280246  
C  2.89681   0.336968   1.1315      0.279682   0.258575  -0.270883  
C  4.04958   1.05714    0.885836    0.32979    0.36666    0.525564  
H  4.95662   4.14237   -0.0133454  -0.0807096  0.368802  -0.18069   
H  4.76247   3.80531   -1.76345     0.132718   0.446313   0.0720197 
H  6.37046   4.18861   -1.05983     0.0619748 -0.500875  -0.12079   
H  7.65504   2.31845   -0.49069    -0.408183   0.338953   0.0669919 
H  6.6758    1.28332    0.590972    0.912662  -0.427865   1.40565   
H  6.93068   0.812678  -1.00285     0.144596  -0.46947   -0.838651  
H  3.63396   1.61636   -2.40566     0.0531     0.0689974 -0.0449294 
H  1.55623   0.437041  -1.99097    -0.115277   0.0184795 -0.0220648 
H  0.95001  -1.4114     1.17986     0.143158  -0.446983   0.808281  
H -0.562851  0.449517  -0.645828   -0.0309245 -0.479322   0.0706426 
H -2.46144  -0.0722635  2.01356     0.29857    0.317861   0.117905  
H -4.48488  -1.42087    2.16412     0.291811  -0.0516858 -0.283534  
H -3.23602  -3.75355   -1.17604     0.119417  -0.151545  -0.270265  
H -1.22943  -2.21626   -1.4971      0.037936  -0.306775   0.228475  
H  2.72318   0.0176462  2.16193    -0.159068  -0.0331602 -0.483623  
H  4.67921   1.34112    1.74471    -0.155897  -0.348575  -0.519864  
36
Energy=-232.976445375 Properties=species:S:1:pos:R:3:forces:R:3
C  6.21201  -1.99613  -1.87454    0.128613  -0.014118  -0.651476  
N  5.71062  -0.661244 -1.62707    0.872674  -0.224985   0.2864    
C  6.53872   0.433088 -2.03425    0.680158  -0.207992   0.516282  
C  4.49674  -0.495492 -1.02668   -0.470755   0.258432  -0.541893  
C  3.46355   0.146689 -1.7358     0.485101   0.104478   1.50126   
C  2.2283    0.270357 -1.17311   -0.568591   0.721118  -0.450084  
C  1.93191  -0.240689  0.0681579  0.685117  -0.354459   0.847455  
C  0.661323 -0.153168  0.6907    -0.796394   0.0613309  0.639958  
C -0.344603  0.666847  0.315264   1.82686    0.562924  -1.0686    
C -1.62478   0.72935   0.866391  -1.76095    0.0381915  0.85204   
C -2.02471   0.150648  2.09643    1.0553     0.207844  -0.0389149 
C -3.29286   0.277109  2.60637    0.189914  -0.513034  -0.892532  
C -4.28108   0.834914  1.78221    0.908781   0.687426   0.0938019 
N -5.61739   0.878846  2.2468    -0.435399  -1.01496    0.722497  
O -5.96807   0.184234  3.19899    0.875538   0.184335  -0.248583  
O -6.40823   1.55565   1.64703   -0.645262   0.990789  -0.872677  
C -3.9145    1.48675   0.575602   0.152377  -0.869615   0.540027  
C -2.59385   1.41939   0.129068  -1.66246   -0.356937   1.21594   
C  2.99577  -0.867812  0.754784  -2.41951   -0.505265   0.789917  
C  4.20989  -1.02673   0.240133   1.5754    -0.631604  -1.22375   
H  5.63618  -2.7579   -1.35536    0.139087   0.161979   0.3799    
H  7.32132  -2.1853   -1.75229   -1.21332    0.569994   0.0480049 
H  5.90825  -2.07823  -2.91485    0.674028  -0.937216  -0.659145  
H  7.42566   0.341184 -1.39726    0.45491    0.250506  -0.262138  
H  6.8628    0.556418 -3.07306   -0.288459  -0.720527  -0.118912  
H  6.07855   1.34915  -1.76735   -0.658334   0.88629    0.308144  
H  3.60325   0.697109 -2.61343    0.644029   0.190421  -1.27028   
H  1.48181   0.810509 -1.73525   -0.190568  -0.127199  -0.0397683 
H  0.489258 -0.775971  1.57409    0.198912   0.0187787 -0.387079  
H -0.141435  1.41119  -0.493754  -0.253458  -0.830244   0.538684  
H -1.22289  -0.328981  2.66503   -0.52812    0.123189   0.0167102 
H -3.51753  -0.189999  3.54468   -0.316241   0.0744311  0.195333  
H -4.73692   1.91949   0.0222129  0.285422   0.137957  -0.143749  
H -2.31652   1.81945  -0.799075   0.140507   0.621346  -0.961474  
H  2.75989  -1.3768    1.67644   -0.0419125  0.212938   0.334906  
H  4.92431  -1.65258   0.753074   0.276999   0.243464   0.00379387
36
Energy=-231.513402517 Properties=species:S:1:pos:R:3:forces:R:3
C  6.88484  -0.200347   -1.05103   -0.488033   -0.396833   1.59114  
N  5.8659    0.834226   -1.01448    1.9514      0.0629732 -1.79727  
C  6.28636   2.14304    -1.4138     0.0751464   0.453922   0.551623 
C  4.57382   0.515398   -0.713956  -0.831273   -0.206722  -0.885209 
C  3.5915    0.618184   -1.71756    0.298982    0.203338   1.70499  
C  2.30661   0.249826   -1.45086   -1.40532     0.137601  -0.210909 
C  1.92554  -0.256043   -0.230762   1.59953     0.707492   1.51946  
C  0.628085 -0.609268    0.248493  -2.60529    -0.562206  -0.212054 
C -0.413185  0.212404    0.505156   1.51791     3.35786   -1.1357   
C -1.8249    0.0305934   0.567527  -1.06715    -2.18838    1.28697  
C -2.95974   0.871749    0.45606    1.97001     0.401545  -0.793817 
C -4.24069   0.435831    0.687136   0.380767   -0.500983   0.879706 
C -4.41135  -0.83959     1.24494    1.52168    -0.244409  -0.960384 
N -5.70216  -1.28197     1.62319   -1.91877    -0.699138  -0.964169 
O -6.35378  -1.9778      0.846433   1.08477     0.233979   0.160607 
O -6.17617  -0.893856    2.65658    0.259508    0.486212   0.950337 
C -3.31476  -1.73874     1.30969   -0.604885    0.911516   0.136435 
C -2.03515  -1.29085     0.977998  -2.89092    -0.156928   0.399151 
C  2.93488  -0.333819    0.755004  -2.07957    -1.37309    0.184643 
C  4.20252  -0.00310027  0.536084   2.20447     0.168059  -0.958338 
H  7.87567   0.223783   -0.91036    0.00667665  0.1415    -0.395834 
H  6.90842  -1.00977    -1.84196   -0.434269    1.18345    0.47426  
H  6.61412  -0.603929   -0.0788781  0.749296   -1.49457    0.0831561
H  6.75439   2.55831    -0.514156   0.420295    0.444498  -0.104875 
H  6.95679   2.30272    -2.26491   -0.00944708 -0.78825    0.0590998
H  5.43367   2.74185    -1.60488   -1.01183     0.662471  -0.217845 
H  3.72536   1.11788    -2.62591    0.790426    0.336693  -1.12128  
H  1.57992   0.389828   -2.23658   -0.258185   -0.15118   -0.0219399
H  0.443253 -1.68465     0.333704   0.199447    0.117066  -0.306889 
H -0.213668  1.31089     0.563199   0.47365    -0.613821  -0.47462  
H -2.75541   1.87756     0.0781092 -0.315523   -0.230403   0.196315 
H -5.04723   1.13394     0.581154  -0.296624   -0.0385295 -0.0143021
H -3.54599  -2.71219     1.72055    0.354817   -0.0610966 -0.12688  
H -1.19815  -1.91        1.09847    0.438301   -0.844558   0.175379 
H  2.6885   -0.83338     1.67907   -0.206663    0.213567   0.280841 
H  4.9469   -0.237369    1.28187    0.126663    0.327346   0.0681961
36
Energy=-231.756324899 Properties=species:S:1:pos:R:3:forces:R:3
C  4.08276  -4.56345   -0.240026   1.26153   -0.568522    0.914831 
N  4.73138  -3.2671    -0.192055  -0.974311  -1.911       0.751435 
C  6.16385  -3.21694   -0.176647   0.0138684  1.61568     0.0881017
C  3.91483  -2.17486   -0.150543  -0.0379897  1.09016    -0.746446 
C  3.91676  -1.27631   -1.23467    0.0621176  0.00486258  1.9097   
C  3.06662  -0.210932  -1.23558   -0.482671   1.45102    -0.436588 
C  2.16841   0.0131131 -0.219318  -1.29305   -2.04581     1.38562  
C  1.02611   0.899839  -0.096014  -0.622482   2.5669     -0.880194 
C -0.319279  0.791379  -0.0374657  1.44665   -3.64949    -0.961568 
C -1.40526   1.68564    0.0946915 -0.47969    2.93483     0.284602 
C -2.37333   2.03489   -0.879313   0.552438  -1.60608     0.166455 
C -3.27956   3.05088   -0.703861   0.797233   0.212237    0.224123 
C -3.11071   3.90024    0.39934    0.591809  -0.948877    0.553276 
N -3.94121   5.04121    0.517418  -0.141944   0.845954    1.52315  
O -3.67681   5.92863    1.32656    0.605934  -0.730562   -0.369087 
O -4.96045   5.06354   -0.118085  -0.797673  -0.174332   -1.0663   
C -2.20206   3.55028    1.43232   -0.294286   0.240972   -1.05809  
C -1.35598   2.45306    1.26411   -1.44121    1.37778    -0.566745 
C  2.20302  -0.901991   0.856751  -1.81286    1.25275    -0.31107  
C  3.00109  -1.9631     0.893268   1.26353   -1.88114    -0.417543 
H  3.74453  -4.87236   -1.22572   -0.474303   0.387849   -0.217193 
H  3.3014   -4.80709    0.541904   0.84648    0.561425   -0.802185 
H  4.99933  -5.12289   -0.0721634 -0.473803  -1.31671     0.338207 
H  6.38133  -2.26063    0.31225    0.401378  -0.114083    0.137131 
H  6.80633  -3.98922    0.259452  -0.984864  -0.191228    0.35945  
H  6.48304  -3.11293   -1.18137    0.802191   0.0565434  -1.38753  
H  4.64391  -1.25831   -1.98543    0.872033  -0.639814   -0.881156 
H  3.13667   0.475576  -2.06553   -0.269796   0.122892   -0.167894 
H  1.43948   1.91158   -0.154092  -0.517769   0.410153    0.130017 
H -0.768159 -0.229129  -0.120573   0.732478   0.195343   -0.0244992
H -2.41365   1.37415   -1.74998   -0.0962108  0.426363    0.137415 
H -3.98162   3.25336   -1.48821   -0.2522     0.225011    0.0120851
H -2.16354   4.24417    2.26112    0.170996  -0.259491    0.109951 
H -0.619428  2.22522    1.97403    0.653051  -0.178783    0.912678 
H  1.43256  -0.81496    1.60707    0.0105939  0.239113    0.2372   
H  2.86234  -2.70322    1.66667    0.362791  -0.00193741  0.118658 
36
Energy=-231.666600852 Properties=species:S:1:pos:R:3:forces:R:3
C -1.49847   4.93811  -1.2256    -1.20217     0.1094    -1.35786  
N -1.05769   3.81646  -2.03238    0.254878   -0.235527   0.879299 
C -1.21045   3.78279  -3.45687   -0.128716    1.8037     0.0331731
C -0.46168   2.78269  -1.37091    1.26507    -0.61475    0.152377 
C  0.895008  2.50054  -1.62098   -1.53485    -0.753968   0.361306 
C  1.52153   1.50819  -0.927843   0.969903   -0.935245  -0.0309548
C  0.88365   0.776048  0.0452181 -2.0065      0.160738  -0.399586 
C  1.37684  -0.332205  0.792164   1.66237    -1.60739    0.981719 
C  1.84443  -1.5009    0.301485  -0.377157    0.206541  -3.70638  
C  2.67808  -2.548     0.788297  -0.147768   -0.540486   2.63774  
C  3.11942  -3.78489   0.256206  -0.488987    1.64968   -1.11683  
C  3.79872  -4.71939   0.997509  -0.763856    0.17121    0.713836 
C  3.88543  -4.52366   2.38356   -0.0170815   1.61822   -0.492369 
N  4.45684  -5.52443   3.20641    1.97272    -0.592725   0.556979 
O  5.58085  -5.35349   3.67493   -0.790427    0.686862  -0.309842 
O  3.87358  -6.56417   3.35462   -0.990389   -0.550457  -0.147311 
C  3.52004  -3.27358   2.94831   -0.0459925  -0.84795   -0.61135  
C  2.91439  -2.3051    2.14626    1.37432    -2.36654    0.944859 
C -0.479591  1.07889   0.260619   1.3639     -1.19848    1.86178  
C -1.12666   2.04744  -0.377682  -0.555549    2.03945   -0.868487 
H -0.715491  5.63667  -0.942091   0.455726   -0.307998   0.395903 
H -2.1864    4.73639  -0.34961    0.853255   -0.122806  -1.0693   
H -2.02663   5.4273   -2.03985   -0.887187    1.02256    0.741759 
H -1.50765   4.81717  -3.66324    0.174879   -0.0840138 -0.804992 
H -0.393484  3.5098   -4.1332     0.416424    0.0858208  0.775361 
H -2.0322    3.17818  -3.74206   -1.02835    -0.966354  -0.223472 
H  1.43903   2.8839   -2.42708    0.336139    1.06063   -0.858245 
H  2.54809   1.29781  -1.18657    0.200425   -0.129798   0.194058 
H  1.44355  -0.187462  1.87497   -0.164845    0.258996  -0.259357 
H  1.65865  -1.72975  -0.776917  -0.0969844   0.834587   0.376845 
H  2.96492  -3.90784  -0.819561   0.0921904  -0.239022   0.353776 
H  4.09998  -5.63151   0.521731   0.188834   -0.224933   0.0946813
H  3.65379  -3.1996    4.01907   -0.0690115   0.359886  -0.0892295
H  2.55926  -1.40869   2.55705   -0.00138033  0.686208   0.671717 
H -0.96829   0.600479  1.09516   -0.124775   -0.395488  -0.0430937
H -2.11665   2.32716  -0.0507913 -0.15906    -0.0405674 -0.338518 
36
Energy=-232.456985487 Properties=species:S:1:pos:R:3:forces:R:3
C  5.72601   3.30732   0.963524   1.52263    -0.513822   0.582012   
N  5.32751   2.04347   1.55274   -0.365145    0.361361  -0.66799    
C  6.00553   1.48586   2.68446    0.796443    1.2583    -0.000981766
C  4.24572   1.42333   0.999013  -1.25602    -0.249332   0.394551   
C  3.07693   1.26747   1.76868    0.820346   -0.953529  -1.10718    
C  1.96829   0.701428  1.21345   -0.757139   -0.37753    0.594242   
C  1.92983   0.295397 -0.099343   1.04018    -0.082046  -0.622411   
C  0.802323 -0.288946 -0.729358  -1.0802     -0.77683   -0.599674   
C -0.262605 -0.826472 -0.0951199  2.04163     0.393424   1.69134    
C -1.4186   -1.37453  -0.653492  -1.92783    -0.804898  -1.33972    
C -1.48579  -2.01472  -1.91582    1.10458     0.0797775  0.667838   
C -2.64635  -2.53762  -2.42956   -0.246906    0.840623   0.283352   
C -3.84776  -2.25219  -1.76465    1.21143     0.283861   0.918573   
N -5.0611   -2.67235  -2.3613    -2.04667     0.709201  -0.140668   
O -5.88487  -1.85714  -2.77236    1.17982     0.0322518  0.407903   
O -5.29632  -3.85042  -2.36793    0.358939   -1.19204   -0.106668   
C -3.82184  -1.676    -0.467536   0.173795    0.0554678 -1.32069    
C -2.60991  -1.23762   0.0682701 -0.947323   -0.853247  -1.35047    
C  3.12396   0.456567 -0.837331  -2.32076    -0.376786  -1.31119    
C  4.22211   1.01797  -0.344277   1.37592     1.3981     0.951313   
H  5.13685   4.16606   1.27477   -0.60708    -0.0619042 -0.203475   
H  5.92512   3.34542  -0.15012   -0.393245   -0.38638    1.25708    
H  6.64831   3.38096   1.53378    0.768223    1.11312   -0.73749    
H  6.9176    2.09188   2.72616    0.128491   -0.257568   0.638368   
H  5.55193   1.46367   3.68102   -0.518777    0.476444  -0.23254    
H  6.3206    0.4931    2.49127    0.168181   -1.22822   -0.411463   
H  3.02971   1.4011    2.80435    0.380937    0.708638   1.17674    
H  1.11198   0.560761  1.85529   -0.217721    0.0896502 -0.0856654  
H  0.804918 -0.339011 -1.82268    0.0583449   0.214285   0.300499   
H -0.221536 -0.914053  1.01865   -0.104928    0.432444  -0.883536   
H -0.523741 -2.15035  -2.41815   -0.487742   -0.0540682 -0.0284968  
H -2.61517  -3.00785  -3.39237   -0.231935   -0.198187  -0.155356   
H -4.79275  -1.52473  -0.0155131  0.258341    0.0945179  0.300114   
H -2.57631  -0.733166  0.986314  -0.134832    0.379746   1.07987    
H  3.08391   0.254057 -1.89636    0.00465124 -0.373736  -0.138783   
H  5.04023   1.2527   -1.00818    0.25138    -0.181088   0.200633   
36
Energy=-231.907672576 Properties=species:S:1:pos:R:3:forces:R:3
C  5.17756   -3.04308    -2.34354   -1.44805   -0.515141   0.583779 
N  5.23626   -2.43498    -1.02617    2.08664   -0.151956  -1.54181  
C  6.51246   -2.47202    -0.378828   0.0859165 -0.583168   0.342967 
C  4.15281   -1.78706    -0.508675  -0.161145   1.27073   -0.114883 
C  4.20837   -0.390973   -0.333786  -0.456559  -1.50274    0.891697 
C  3.11567    0.279826    0.128574  -0.437277   0.957133   0.415187 
C  1.92854   -0.354232    0.408686   0.418196  -1.01686   -1.10798  
C  0.662844   0.267064    0.676486  -1.42691    1.54475    1.01775  
C -0.0968841  1.12734    -0.036262   2.68413   -2.69114   -1.74391  
C -1.40111    1.57        0.278119  -2.09638    1.69697    1.30375  
C -2.69795    1.01129     0.160294   1.81395   -1.00519   -0.0167056
C -3.82914    1.64137     0.616025   0.329276   0.918519  -0.683378 
C -3.71581    2.97448     1.03669    1.48345   -0.425896   0.415763 
N -4.87826    3.70702     1.37948   -0.795909   0.44594    1.792    
O -4.94656    4.26312     2.47412    0.856915  -0.211389  -0.613927 
O -5.81926    3.68732     0.632936  -0.412437  -0.268491  -1.0781   
C -2.43332    3.54973     1.23532   -0.918728  -0.483337  -0.55754  
C -1.29337    2.84432     0.846799  -2.33442    0.448187   0.159195 
C  1.91346   -1.75612     0.232586  -2.31547    1.49099    0.494645 
C  2.94707   -2.44935    -0.231403   1.89285   -0.706339  -1.16062  
H  5.76703   -3.95591    -2.36945    0.414802   0.140519  -0.08762  
H  5.31905   -2.45222    -3.29861    0.0752821 -0.129846   1.32932  
H  4.14961   -3.37845    -2.23358   -0.448734  -0.32394   -1.41625  
H  6.62491   -3.51999    -0.0788732  0.573568  -0.171737   0.0534751
H  7.42791   -2.15135    -0.887237  -0.447704   0.0356477 -0.596905 
H  6.47259   -1.91168     0.519276  -0.135115   0.670393   0.981152 
H  5.08669    0.174506   -0.372503   1.28974    0.279549  -0.564612 
H  3.22052    1.34184     0.290286  -0.23173    0.196163  -0.0647591
H  0.367596   0.0889433   1.71522   -0.525871  -0.292791  -0.266401 
H  0.264828   1.43266    -1.04907   -0.220679  -0.324704   0.698388 
H -2.72909   -0.00740434 -0.236624  -0.235682   0.342258   0.141619 
H -4.77477    1.15242     0.490347  -0.294744   0.0868307  0.125644 
H -2.44104    4.56955     1.59559    0.347393  -0.0990666  0.0626265
H -0.342299   3.28081     0.904722   0.940292   0.575761   0.283784 
H  0.964084  -2.25872     0.333783  -0.17617   -0.0549204  0.317145 
H  2.81371   -3.48873    -0.490418   0.227307  -0.141687   0.20552  
36
Energy=-232.302159281 Properties=species:S:1:pos:R:3:forces:R:3
C -0.324822   4.30149    3.1143    0.103102    0.512318   0.48765   
N  1.03999    4.04329    2.70731  -0.950419    1.47912   -0.840244  
C  2.01771    5.05149    3.00198   1.07395    -1.3802     0.261898  
C  1.31096    2.91567    1.98863   0.571642   -0.577947  -0.00648669
C  2.1652     1.94102    2.53915  -0.238798    0.845078  -1.60427   
C  2.40182    0.783241   1.85996   0.917299   -1.25185   -0.253966  
C  1.80819    0.505968   0.65145  -2.74565     0.47715   -1.52036   
C  1.69486   -0.676031  -0.190243  2.3794     -1.04932    0.764263  
C  0.751701  -1.32554   -0.907088 -0.314283    2.94205    1.35964   
C  0.994842  -2.41024   -1.75641   0.00833197 -1.89404   -0.917204  
C  2.20059   -2.78916   -2.39705   0.139913    0.806519   1.19846   
C  2.32869   -3.94249   -3.13032  -0.689064    0.669727  -0.279716  
C  1.16609   -4.67254   -3.41728   0.0690622   0.184428   1.23772   
N  1.25297   -5.80756   -4.25855   1.09113    -0.147291  -0.872031  
O  2.32886   -6.11998   -4.76548  -0.16829     0.593354   0.661752  
O  0.246335  -6.41028   -4.51666  -1.31313    -0.513418   0.0670144 
C -0.0464321 -4.37032   -2.74376   0.754006    0.431807  -0.593667  
C -0.119267  -3.2397    -1.92864   0.774199   -1.3872    -1.64268   
C  0.96683    1.51145    0.124523 -0.387142   -1.72714   -0.641008  
C  0.693375   2.64666    0.75756  -0.629912    1.52307    1.3622    
H -1.0016     3.48097    2.89038   0.131192    0.0670067 -0.464297  
H -0.788315   5.29046    2.81695   0.660602   -0.978095   0.126594  
H -0.165003   4.24555    4.18788  -0.911294    0.593158   0.670241  
H  2.94998    4.47681    2.96345   0.313605    0.478372  -0.103241  
H  2.15865    5.98799    2.45202  -0.679969   -0.39513   -0.688937  
H  1.88648    5.33155    4.01515  -0.160139    0.479606   1.29082   
H  2.78091    2.09655    3.36947   0.24583     0.512729   1.28039   
H  3.0993     0.0867939  2.29985  -0.0532753  -0.326708   0.0386041 
H  2.68826   -1.13354   -0.149091 -0.0582312  -0.53667   -0.438566  
H -0.301358  -0.954933  -0.847447  0.88281    -0.369365  -0.0611815 
H  3.05846   -2.14344   -2.18881  -0.164249   -0.337913  -0.276037  
H  3.2753    -4.15952   -3.58412   0.0770586  -0.315675  -0.156654  
H -0.88215   -5.0074    -2.99984  -0.0978879   0.146523   0.298201  
H -1.02486   -2.94852   -1.48873  -1.02391     0.037613   0.517813  
H  0.400818   1.27056   -0.761907  0.199742    0.0623161 -0.287037  
H -0.0786291  3.29499    0.371738  0.192773    0.346016   0.0243257 
36
Energy=-231.478187339 Properties=species:S:1:pos:R:3:forces:R:3
C  4.00838    0.0227603  5.00851     1.75159    1.08437   -0.443001  
N  4.01043   -0.850549   3.8474     -0.236593  -0.0583378  0.405438  
C  4.8882    -1.98588    3.81328    -1.57643   -1.00066    0.178214  
C  3.16073   -0.548319   2.82363    -1.10464   -0.579123  -0.552341  
C  2.07588   -1.40572    2.55776     1.2441     1.10947   -0.743008  
C  1.18491   -1.08969    1.57589    -1.06231   -0.298531  -1.01035   
C  1.28303    0.0668075  0.839244    2.26736    0.753419   0.111527  
C  0.522491   0.546516  -0.274762   -2.25503   -0.100994  -1.61112   
C  0.612402   0.203155  -1.57833     3.09457   -2.07674   -0.148967  
C -0.242745   0.262297  -2.71479    -1.75269    2.08168    0.00616049
C -0.0317821  0.0701104 -4.10273     1.00595   -0.951788   1.27269   
C -0.981229   0.357673  -5.05148     0.162953   0.647148   0.638533  
C -2.12994    1.05145   -4.64392     0.112388  -0.496342   1.06457   
N -3.05215    1.49217   -5.62417    -1.62206    0.113709   0.456659  
O -4.07233    2.09438   -5.29449     0.810071  -0.0788431  0.495581  
O -2.86274    1.16954   -6.76577     0.679126  -0.253142  -1.14341   
C -2.41433    1.20378   -3.2615      0.628527   0.109686  -0.713776  
C -1.46497    0.814908  -2.31517    -1.51656    0.412808  -2.38736   
C  2.39018    0.89671    1.12561    -1.98429    0.886029  -1.20852   
C  3.27329    0.63869    2.0836      1.00184   -0.530674   2.13604   
H  4.17444   -0.50248    5.9455     -0.544329  -0.344975   0.0328952 
H  3.22111    0.825724   5.13794     0.712609  -1.36734   -0.670359  
H  4.9742     0.451872   4.75488     0.413733   1.63499    1.27019   
H  4.17308   -2.79222    3.61506     0.55613   -0.729748  -0.253083  
H  5.75249   -2.11175    3.15259    -0.317979   0.965118  -0.423143  
H  5.25185   -2.14991    4.79462     0.414348  -0.133318   1.07888   
H  1.97796   -2.3717     2.94507     0.0862797 -0.918471   1.03385   
H  0.396643  -1.79985    1.37759    -0.26651    0.0572921 -0.131655  
H -0.303455   1.2067     0.00780013  0.0951059 -0.104353   0.108013  
H  1.52343   -0.351118  -1.91395    -0.226032   0.0920025  0.88617   
H  0.912293  -0.416015  -4.36477    -0.303839   0.248371  -0.182651  
H -0.745413   0.183642  -6.08259    -0.211762   0.0185405 -0.248978  
H -3.33888    1.71935   -3.03953     0.0795755 -0.108288   0.268953  
H -1.61565    0.994554  -1.29368    -0.550576   0.104783   0.827295  
H  2.42469    1.86163    0.644046    0.123603   0.0217615 -0.389752  
H  3.99821    1.39213    2.35195     0.291774  -0.209514  -0.0101649 
36
Energy=-231.239439427 Properties=species:S:1:pos:R:3:forces:R:3
C  3.96213   0.113086   -5.02792  -0.0403938  1.16952    1.00854  
N  2.5627    0.163945   -4.64243  -0.251423   0.361369  -0.845202 
C  1.57067   0.353021   -5.66186   0.152311  -2.03399   -0.958118 
C  2.20008   0.00131596 -3.33725  -0.172145  -0.882907   0.80041  
C  1.49398  -1.15757    -2.96156   0.169327   1.80273    0.274297 
C  1.17336  -1.36348    -1.65291  -0.705185  -0.695689   1.36907  
C  1.54222  -0.48772    -0.65956   0.967927   2.83505   -0.34191  
C  1.32383  -0.405562    0.765056 -1.09707   -1.81915    1.62725  
C  0.659966  0.474104    1.54655  -0.26007    0.10112   -4.22467  
C  0.107748  0.222275    2.82145   0.27104   -0.106997   3.19236  
C -1.04317  -0.460903    3.28672   0.960436  -0.139006  -1.94497  
C -1.32606  -0.630255    4.61922   0.257667   1.02673    0.208974 
C -0.546936  0.0700832   5.55166   1.25503   -0.3522    -1.37967  
N -0.87512   0.0230645   6.92809  -0.503732  -1.53723    1.59799  
O -0.74065  -1.03226     7.54481   0.268121   0.412481  -0.980745 
O -1.35807   0.990876    7.45088  -0.0463392  1.12426   -0.124916 
C  0.651798  0.708439    5.1385   -1.32601   -0.0954598  0.164052 
C  0.960121  0.783393    3.77932  -1.42175   -0.450478   1.89803  
C  2.23904   0.669159   -1.07504  -0.0100047 -0.509234   1.86909  
C  2.58804   0.903655   -2.33496   0.893241  -0.216753  -2.1423   
H  4.13509   0.688065   -5.93395  -0.109413  -0.2937    -0.274975 
H  4.55788  -0.849167   -5.04892  -1.22245    0.653145   0.0425033
H  4.28705   0.762828   -4.21951   1.58727   -0.220334   0.0633364
H  1.67573  -0.592036   -6.20656  -0.846874  -0.11305   -0.85864  
H  0.507188  0.534098   -5.47323   0.55922   -0.199551   0.956163 
H  1.87612   1.11435    -6.33213   0.441832   1.06756   -0.636397 
H  1.03751  -1.81494    -3.63404  -0.0264841 -0.700229  -1.20182  
H  0.591867 -2.2424     -1.41971  -0.0250917 -0.159893   0.254291 
H  1.69646  -1.31426     1.24804  -0.534608  -0.127865   0.285017 
H  0.395422  1.46886     1.11029  -0.011297  -0.808507   0.140285 
H -1.6492   -0.931447    2.50724   0.0236051  0.110517   0.427198 
H -2.21727  -1.1602      4.89124  -0.0897037 -0.119057   0.274746 
H  1.2076    1.19264     5.93002   0.268261   0.0111436 -0.291621 
H  1.7943    1.32182     3.44367   1.02907    0.467268  -0.13445  
H  2.63908   1.31068    -0.305248 -0.226877   0.244316   0.135556 
H  3.25427   1.72379    -2.55563  -0.177441   0.194074  -0.248758 
36
Energy=-231.805860725 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82132  -0.947203  -0.159751    0.958733  -0.214008    1.82781  
N  6.01515   0.0402193  0.535088   -1.17479   -1.16678     0.0833545
C  6.60355   1.09035    1.31677     0.521099   1.00019    -1.77074  
C  4.66089  -0.0789608  0.42009    -1.03786    0.70504    -0.625106 
C  3.942     0.914119  -0.272535   -0.178474  -0.979018    1.38733  
C  2.59651   0.782464  -0.445986   -0.904839   0.786794   -0.172944 
C  1.90097  -0.313016   0.00778115  0.812144  -0.724086    1.17922  
C  0.499016 -0.517638  -0.0836467  -2.23947    0.04547    -0.64974  
C -0.450657  0.431563   0.0660199   1.67979    2.83705     1.17631  
C -1.84148   0.551849  -0.197249   -1.50774   -2.14561    -0.338648 
C -2.86648   1.25935    0.478494    1.72727    0.64341    -0.124792 
C -4.19959   1.1021     0.191495    0.311605  -0.7581     -0.10003  
C -4.56904   0.0571079 -0.667841    1.36809    0.533577   -0.729549 
N -5.93846  -0.215062  -0.901916   -1.61137    1.12908    -0.101971 
O -6.68499   0.696607  -1.25361     0.99438   -0.0713523   0.165187 
O -6.3649   -1.31545   -0.677195    0.277625  -1.22459     0.0479256
C -3.57824  -0.62987   -1.41719    -0.504423   0.317394    0.994463 
C -2.22798  -0.379951  -1.16745    -2.48148    0.0550719   0.093938 
C  2.65281  -1.28307    0.707978   -2.36259   -0.709047   -1.05834  
C  3.96677  -1.206      0.886229    2.1432     0.178965   -0.406161 
H  7.39046  -0.557179  -0.999622   -0.422278   0.232147   -0.494782 
H  6.37683  -1.95617   -0.416098    0.0927688  1.53555     0.470725 
H  7.54034  -1.02544    0.651516    1.09762   -1.38133    -0.286116 
H  6.8155    1.81954    0.526699    0.391886   1.02826     0.465051 
H  6.11669   1.60676    2.15083    -0.772474  -0.792933   -0.482108 
H  7.54495   0.77471    1.68596     1.06024   -0.525226    0.489423 
H  4.32871   1.84973   -0.532917    1.06336    0.806213   -0.466798 
H  2.08152   1.59078   -0.94241    -0.249371  -0.0516078  -0.175319 
H  0.155177 -1.52952   -0.319719    0.22138    0.153008    0.124362 
H -0.135357  1.435      0.444869    0.551967  -0.687268   -0.145879 
H -2.51744   2.01661    1.1863     -0.36389   -0.263157   -0.071368 
H -4.91515   1.67493    0.747308   -0.317164   0.0394385  -0.0617486
H -3.95673  -1.39522   -2.08117     0.357401   0.0202474  -0.11118  
H -1.47854  -0.934194  -1.64658     0.576348  -0.533023   -0.739186 
H  2.15366  -2.20272    0.971138   -0.258535  -0.00662937  0.328882 
H  4.49694  -2.05581    1.28863     0.179843   0.186854    0.278522 
36
Energy=-234.184805593 Properties=species:S:1:pos:R:3:forces:R:3
C -3.37368    0.887406  3.27619  -0.170831    0.127816   -0.171647   
N -2.67196   -0.335202  2.99602   0.165208   -0.244267   -0.0805889  
C -3.14341   -1.56191   3.60451   0.0800433   0.162303   -0.0959371  
C -1.57567   -0.342116  2.1769   -0.00909895 -0.0327272   0.0538127  
C -1.33257    0.702377  1.26839  -0.0578729  -0.022695    0.0309945  
C -0.215232   0.714621  0.47577   0.113658    0.0631357  -0.165767   
C  0.72877   -0.320441  0.513559 -0.0367713   0.179407   -0.0578276  
C  1.91439   -0.352607 -0.293731  0.184233   -0.13141    -0.100643   
C  2.31675    0.571095 -1.192    -0.101709    0.0742421   0.0270884  
C  3.5186     0.527724 -1.98211   0.139295   -0.093086   -0.0205269  
C  4.49245   -0.485011 -1.86178  -0.216605    0.122099    0.0193794  
C  5.62283   -0.460815 -2.63813   0.101878    0.0747726  -0.106717   
C  5.8135     0.568825 -3.56523   0.0741039  -0.188839    0.0343092  
N  6.98369    0.56491  -4.38355  -0.118561    0.108254   -0.00910779 
O  7.74858   -0.369229 -4.26662   0.25002    -0.275448    0.0474806  
O  7.1547     1.48666  -5.15906  -0.106782    0.109964    0.00725353 
C  4.86888    1.57909  -3.70342   0.142303    0.114067   -0.121232   
C  3.74853    1.55498  -2.91626  -0.323649    0.121549    0.20056    
C  0.470092  -1.36999   1.39969   0.209642   -0.214635   -0.0684481  
C -0.635818  -1.38852   2.20524  -0.208131    0.155335    0.0115861  
H -3.8055     0.848071  4.26972  -0.137479   -0.144422    0.17284    
H -4.18436    1.09048   2.55281   0.19737    -0.075633    0.143778   
H -2.67924    1.72684   3.27328   0.0229956   0.01908    -0.0996665  
H -2.98786   -2.39235   2.9159    0.00932201 -0.0227379   0.0121901  
H -2.62956   -1.78752   4.54763  -0.043487    0.0713222  -0.0346895  
H -4.21237   -1.48705   3.79293  -0.02243     0.0789244   0.0523602  
H -2.04863    1.49544   1.14254  -0.0775502   0.0852413   0.112462   
H -0.0794031  1.54343  -0.206006  0.00168478 -0.0761798   0.03352    
H  2.52394   -1.24039  -0.146517 -0.0483755   0.123695    0.000172763
H  1.70093    1.44719  -1.36689   0.0425353  -0.0879294   0.0514098  
H  4.35278   -1.29038  -1.15271   0.0315055   0.121663   -0.0821768  
H  6.38327   -1.22179  -2.54448  -0.0166859  -0.00354178 -0.0301321  
H  5.04016    2.36944  -4.4221   -0.00486866 -0.0720428   0.043392   
H  3.02188    2.35687  -3.00622   0.0704143  -0.163673    0.00718445 
H  1.16581   -2.20046   1.45608  -0.0315402   0.103828   -0.0124049  
H -0.757331  -2.21479   2.87574  -0.103784   -0.167431    0.195737   
36
Energy=-233.207247032 Properties=species:S:1:pos:R:3:forces:R:3
C  6.65225   0.451341 -2.07577   0.127835  -0.356341    0.014769 
N  5.32856   0.754846 -2.54633   0.140232   0.268331   -0.135385 
C  5.18962   1.48296  -3.79055  -0.109013   0.11007     0.223247 
C  4.22818   0.363478 -1.833    -0.10396    0.0564157  -0.0475688
C  4.30035  -0.667733 -0.880715  0.0111536  0.112822   -0.246957 
C  3.20801  -1.03354  -0.139207 -0.900368  -0.354644    0.389948 
C  1.96118  -0.415968 -0.306305 -0.557951   2.07816    -0.179893 
C  0.720068 -0.523306  0.44733  -0.0101543 -2.00664     0.995594 
C -0.27874   0.300865  0.828289  0.161063   1.82664    -1.08923  
C -1.53821   0.102887  1.52374   0.504086  -1.86257     0.522501 
C -2.72259   0.868128  1.53585   1.03329    0.107987   -0.3948   
C -3.80509   0.465439  2.27551  -0.15301   -0.394201    0.202462 
C -3.74397  -0.717513  3.01909  -0.118491   0.318365   -0.37014  
N -4.89175  -1.13683   3.75789  -0.294615   0.00592249  0.155152 
O -4.70395  -1.62069   4.85423   0.176113  -0.224063    0.149696 
O -5.99376  -0.982979  3.26578   0.197166   0.18595    -0.141584 
C -2.58841  -1.48997   3.02422  -0.213892  -0.122204    0.396741 
C -1.50733  -1.07527   2.293    -0.191253  -0.175446    0.199734 
C  1.88731   0.591338 -1.27253   0.233195   0.37567    -0.310978 
C  2.97349   0.974234 -2.01137   0.237078  -0.201516   -0.10202  
H  7.38671   0.962011 -2.68807   0.0391962 -0.0156113  -0.187978 
H  6.87567  -0.630983 -2.09537  -0.0451084  0.31313    -0.0409347
H  6.78512   0.821075 -1.05964  -0.0423516 -0.104605    0.230711 
H  4.35437   2.17762  -3.70215   0.232221   0.145658   -0.172238 
H  6.09134   2.05052  -4.05359  -0.207901  -0.240121    0.25589  
H  4.95817   0.791843 -4.59837   0.0326424 -0.113984   -0.268419 
H  5.21004  -1.22656  -0.747682  0.118157   0.0904775   0.0777339
H  3.32087  -1.83453   0.579029 -0.0711623  0.0129161   0.0817903
H  0.673425 -1.57052   0.73467  -0.568363  -0.219278    0.405267 
H -0.227636  1.35369   0.570787  0.489248   0.201407   -0.438287 
H -2.78405   1.78171   0.959232  0.0800796 -0.0330316   0.0114313
H -4.71218   1.05061   2.3055    0.0103473 -0.0130901  -0.0613067
H -2.56099  -2.39782   3.61204  -0.0257343  0.0516658  -0.0187842
H -0.595943 -1.66518   2.31581  -0.285103   0.137895    0.0118214
H  0.940214  1.09079  -1.44697   0.157799  -0.082726    0.0569163
H  2.84757   1.76887  -2.7183   -0.0824694  0.120593   -0.174906 
36
Energy=-233.082876078 Properties=species:S:1:pos:R:3:forces:R:3
C -3.42759   2.11441   -2.83966  -0.0878997   0.186223  -0.243004  
N -2.37816   1.18591   -3.16027   0.239466   -0.489352  -0.105096  
C -2.31867   0.621781  -4.49283  -0.34304     0.0798835  0.0902016 
C -1.45694   0.817301  -2.21775   0.159381   -0.0763071  0.235829  
C -1.21315   1.60848   -1.08194  -0.131357   -0.232459  -0.30669   
C -0.318969  1.22055   -0.119243  0.839895   -0.375781   0.479236  
C  0.412524  0.0300828 -0.22702  -0.205373    0.34934   -1.42691   
C  1.44542  -0.491757   0.636567  1.14565     0.144318   1.86944   
C  2.708    -0.0502261  0.818116  0.109752    1.65482   -0.905887  
C  3.74879  -0.348475   1.78591  -0.645074   -1.78988    0.706412  
C  4.84435   0.416956   2.23575  -0.901049    0.0650686 -0.838717  
C  5.69976  -0.0811937  3.18505   0.192984   -0.54643    0.226737  
C  5.4846   -1.35442    3.72229  -0.0679183   0.495617  -0.325946  
N  6.3714   -1.84212    4.72965   0.517588   -0.340057   0.348271  
O  5.88431  -2.19901    5.78165  -0.222379   -0.0693793 -0.0362429 
O  7.56234  -1.88833    4.48505  -0.236078    0.267989  -0.155083  
C  4.41219  -2.1292     3.29602   0.256071   -0.196013   0.461524  
C  3.56932  -1.63012    2.33901   0.110343   -0.0914317  0.13113   
C  0.186171 -0.74101   -1.37065   0.0370025  -0.139961   0.141195  
C -0.712652 -0.370844  -2.33365  -0.292545    0.363956   0.08692   
H -3.01951   2.93186   -2.25626  -0.112699    0.191557   0.0814467 
H -4.26044   1.663     -2.27016   0.292935   -0.0442175 -0.189961  
H -3.82286   2.55405   -3.75474  -0.0613093  -0.118796  -0.0527269 
H -1.88446   1.3486    -5.17926   0.148197    0.0993093 -0.168829  
H -1.72671  -0.301194  -4.53893  -0.354365    0.481329  -0.00492774
H -3.3301    0.411012  -4.83398  -0.107522   -0.160822  -0.0721745 
H -1.6928    2.56482   -0.968456 -0.0841203  -0.0349795  0.131436  
H -0.170412  1.86916    0.733647  0.101566   -0.0679851  0.037583  
H  1.07086  -1.28557    1.27762   0.0860381  -0.0849145  0.122916  
H  3.10093   0.722118   0.165089 -0.55588     0.391686  -0.339316  
H  5.01718   1.40604    1.83232  -0.0812027  -0.0444517 -0.0180132 
H  6.55116   0.488663   3.52641  -0.0387826   0.0404379 -0.0220236 
H  4.26877  -3.11403    3.72031   0.00435595  0.0519522 -0.011053  
H  2.74559  -2.2443     1.98772   0.264931    0.127364   0.11161   
H  0.7378   -1.66541   -1.50503  -0.0227673   0.0985746  0.0515372 
H -0.850099 -1.02271   -3.17224   0.0452089  -0.186199  -0.0908306 
36
Energy=-233.485143548 Properties=species:S:1:pos:R:3:forces:R:3
C  0.841471  -4.89781  -2.91775    0.0696974   -0.215188    -0.080896   
N  0.0917629 -4.40256  -1.79576   -0.36834     -0.074263     0.224185   
C -0.92055   -5.25512  -1.20779    0.0582616    0.237468    -0.128225   
C  0.310911  -3.14176  -1.31079    0.00673525   0.204075     0.0292292  
C  1.51194   -2.45712  -1.56427   -0.208369    -0.193743    -0.0240263  
C  1.71609   -1.18037  -1.11143    0.0802725    0.475037     0.43585    
C  0.75063   -0.501129 -0.356148   0.0760341   -0.780804    -0.0602851  
C  0.894008   0.809179  0.216807   0.84437      1.52327      0.163555   
C  2.02158    1.3653    0.708045  -0.0503877   -1.64877      0.211711   
C  2.27781    2.66314   1.29709   -0.869451     1.54897     -0.16033    
C  2.35514    2.99985   2.66426    0.00844586  -0.777793    -0.706993   
C  2.48536    4.30849   3.05353   -2.30421e-05  0.621024    -0.14983    
C  2.55173    5.32171   2.09176    0.0975826   -0.466481     0.0566553  
N  2.71555    6.67652   2.5121     0.121886     0.562872     0.121864   
O  1.98807    7.08135   3.39427   -0.0737729   -0.131971     0.189281   
O  3.57268    7.35443   1.97726   -0.166569    -0.30708     -0.175357   
C  2.47778    5.01657   0.737704   0.268481     0.517581     0.201194   
C  2.33552    3.70885   0.356916  -0.110062    -0.372802    -0.0497723  
C -0.431851  -1.19505  -0.0842639 -0.0878924    0.320082     0.0328338  
C -0.653027  -2.46591  -0.54063    0.240506    -0.186287    -0.248838   
H  1.90149   -4.80433  -2.71097    0.324363    -0.029859    -0.107975   
H  0.624093  -4.36911  -3.86377   -0.0723315   -0.0842848    0.36746    
H  0.645007  -5.9607   -3.05395   -0.164064     0.0601402   -0.0312941  
H -1.22336   -4.84431  -0.2447     0.0416265   -0.144602    -0.0974432  
H -1.81009   -5.35105  -1.84336    0.0793306    0.0130902    0.000246873
H -0.506119  -6.24479  -1.02725    0.0494314   -0.159809    -0.0728317  
H  2.31968   -2.94337  -2.08258   -0.0220846    0.02123     -0.171884   
H  2.66004   -0.701819 -1.33533   -0.0436402    0.0843302    0.0477893  
H -0.0144576  1.40521   0.188039   0.048873     0.0152473    0.256088   
H  2.92671    0.769839  0.767314  -0.0326979   -0.42994     -0.161942   
H  2.3116     2.22399   3.4173    -0.0343543   -0.00741066  -0.116182   
H  2.52992    4.58072   4.09758    0.00861674  -0.0306149    0.0023528  
H  2.52434    5.81694   0.0112574  0.0144494   -0.0533869    0.0374039  
H  2.2531     3.47184  -0.699579  -0.000559497 -0.019554     0.205398   
H -1.20447   -0.715433  0.507254   0.096253     0.000396283 -0.0552135  
H -1.59213   -2.92733  -0.312079  -0.230618    -0.0901751    0.0162205  
36
Energy=-233.068965376 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83982   0.768832   -1.16664    0.180535     0.107701    0.00475796
N  5.91374  -0.321666   -1.30554   -0.276167    -0.199207   -0.291358  
C  6.31828  -1.49104    -2.05803   -0.111776     0.221096    0.0834168 
C  4.66214  -0.24463    -0.757438  -0.215896     0.00196498  0.0237275 
C  4.37331   0.64904     0.288208   0.205071    -0.278512   -0.154526  
C  3.11129   0.753611    0.81091   -0.92719     -0.160171    0.430648  
C  2.05161  -0.0374858   0.347042  -0.0120228   -0.0133349  -1.98545   
C  0.63212   0.0423626   0.645983  -0.873637     0.536699    1.76782   
C -0.500306  0.263385   -0.0545628  0.598904     0.23341    -2.01267   
C -1.90797   0.355568    0.292994   0.282717    -0.414866    2.03918   
C -3.02739   0.768182   -0.458765   1.26151     -0.189898   -0.156596  
C -4.2737    0.809426    0.112252  -0.339529    -0.186822    0.566326  
C -4.44461   0.431935    1.44804    0.466588     0.115213   -0.569187  
N -5.75447   0.457611    2.01603   -0.826311     0.132585    0.548287  
O -6.50883  -0.449073    1.73282    0.138117    -0.0150937  -0.186037  
O -6.04762   1.37449     2.76014    0.33621     -0.151479   -0.186759  
C -3.35762   0.021399    2.2109    -0.513209     0.0986425   0.274532  
C -2.11428  -0.00559327  1.63752   -0.239029     0.0167591   0.106984  
C  2.34894  -0.943258   -0.675152   0.000906501 -0.0458702  -0.192547  
C  3.60224  -1.04918    -1.21395    0.456671     0.0626767   0.119761  
H  7.30641   0.720122   -0.189367   0.24763      0.174609    0.436336  
H  6.36959   1.76292    -1.27796    0.0152887   -0.515411   -0.0571939 
H  7.64178   0.673577   -1.89786   -0.143544     0.0200786  -0.146879  
H  5.7506   -2.35636    -1.71602    0.0502428    0.034361   -0.0104706 
H  6.15929  -1.37169    -3.13734    0.0294569    0.0285819   0.0413423 
H  7.3712   -1.69586    -1.87586    0.107831     0.0594621  -0.0193336 
H  5.15426   1.23946     0.734367   0.0803939    0.11288    -0.0918259 
H  2.94633   1.45775     1.61537   -0.117421     0.0310261  -0.0194464 
H  0.564933 -0.086738    1.72311   -0.509697     0.186827    0.295581  
H -0.440902  0.421689   -1.12637    0.699343     0.0231685  -0.286302  
H -2.90863   1.05621    -1.49503    0.0701866    0.00156611  0.0509932 
H -5.13616   1.1384     -0.448154   0.0542701   -0.0265245  -0.0682444 
H -3.51187  -0.259662    3.24419    0.0239822    0.00531031 -0.0459905 
H -1.26082  -0.302729    2.23957   -0.355036     0.0131087  -0.145997  
H  1.56412  -1.58625    -1.05919    0.0478958    0.139447    0.0439376 
H  3.75114  -1.7499     -2.01012    0.106714    -0.159985   -0.206815  
36
Energy=-233.153513427 Properties=species:S:1:pos:R:3:forces:R:3
C  6.93027  -0.567831 -1.27182    0.0334495  -0.0473684  -0.350029  
N  5.99984   0.469225 -0.918965  -0.138016    0.137181   -0.213613  
C  6.48203   1.83024  -0.804953   0.220349   -0.305223    0.169044  
C  4.67801   0.186741 -0.704913  -0.168497   -0.0142877   0.0174957 
C  4.08914  -0.987963 -1.20366    0.0317981   0.287178    0.096958  
C  2.77576  -1.28952  -0.956793  -1.08854    -0.194633    0.371999  
C  1.9483   -0.435225 -0.215568   0.0631779   1.93065     0.47476   
C  0.556261 -0.499543  0.206058  -1.25024    -1.79045    -0.695893  
C -0.446954  0.396506  0.318572   1.86356     0.852493    0.400077  
C -1.84525   0.252852  0.670287  -0.887518   -1.57621     0.0182169 
C -2.49499   0.615899  1.868      0.889249    0.153211   -0.598147  
C -3.81265   0.294203  2.07135   -0.494499   -0.306475   -0.198478  
C -4.52643  -0.391536  1.08327    0.427244    0.268733    0.259615  
N -5.90492  -0.691512  1.30424   -0.534633   -0.329101    0.165201  
O -6.69128  -0.394012  0.429903   0.0922034   0.00987082 -0.216837  
O -6.22345  -1.23737   2.34389    0.287925    0.234565   -0.0104337 
C -3.90942  -0.760941 -0.106217  -0.639946    0.0679692   0.0458853 
C -2.59018  -0.447068 -0.297162   0.35197     0.022617    0.0300201 
C  2.53086   0.744338  0.256624   0.417811    0.343506   -0.148218  
C  3.84432   1.05166   0.0271813  0.368986   -0.0793415  -0.171242  
H  7.77602  -0.55695  -0.593805   0.314916    0.138011    0.171476  
H  7.31154  -0.468125 -2.30449   -0.159026    0.00541917  0.236255  
H  6.45803  -1.54348  -1.16233    0.102317    0.117384   -0.041858  
H  7.55688   1.84482  -0.985217  -0.0711666  -0.0336079  -0.0728293 
H  5.99959   2.52375  -1.50547   -0.0412517  -0.251217    0.0556424 
H  6.31451   2.18028   0.211506   0.0508316   0.243006    0.12991   
H  4.64982  -1.65571  -1.83396   -0.00472285 -0.0676472  -0.0248424 
H  2.37475  -2.20702  -1.36613   -0.106703    0.0011975   0.00238513
H  0.336427 -1.55347   0.355389  -0.725444   -0.13684     0.140286  
H -0.232545  1.45346   0.199293   0.420508    0.164104   -0.175694  
H -1.95495   1.1525    2.63698    0.0439048  -0.061679   -0.0811035 
H -4.31715   0.552771  2.99046    0.0318518   0.0193104   0.00418069
H -4.47886  -1.29684  -0.853905   0.0347389   0.0462037   0.0327007 
H -2.1007   -0.756657 -1.2157    -0.0337633   0.0776983   0.196729  
H  1.92711   1.44357   0.825346   0.132335   -0.148978   -0.0535409 
H  4.22821   1.96284   0.438816   0.164842    0.222745    0.0339193 
36
Energy=-233.670759462 Properties=species:S:1:pos:R:3:forces:R:3
C  4.73787    4.48759   -0.387956   0.0292729   0.248633    0.0474824  
N  4.82848    3.31559    0.439282   0.265026   -0.305662    0.0627969  
C  5.97427    3.18192    1.31485   -0.169201   -0.0251834  -0.14833    
C  3.87396    2.33622    0.388379   0.0257662  -0.077673   -0.0690312  
C  2.5862     2.59276   -0.112924   0.0928178   0.0131782   0.08087    
C  1.64278    1.60318   -0.199665  -0.195095   -0.172427    0.00932675 
C  1.90435    0.293729   0.225589   0.038061    0.322951   -0.197065   
C  0.951815  -0.776778   0.154043  -0.847781   -0.74033    -0.230274   
C -0.311888  -0.716008  -0.316451  -0.471142    1.52101     0.262747   
C -1.3867    -1.68672   -0.397914   0.686867   -1.63532     0.187937   
C -2.69512   -1.62712    0.124558   0.810417    0.638781   -0.248916   
C -3.53428   -2.7076     0.0275197 -0.00901568 -0.523313   -0.105596   
C -3.09848   -3.87826   -0.601489  -0.0734649   0.451423    0.192845   
N -3.99822   -4.98111   -0.716522  -0.218102   -0.436374    0.132566   
O -4.08519   -5.52398   -1.79775    0.179792   -0.0268745  -0.188437   
O -4.62151   -5.33044    0.26825    0.054093    0.333051   -0.00426529 
C -1.81355   -3.96289   -1.12478   -0.38409    -0.371355   -0.212032   
C -0.977125  -2.8843    -1.01338    0.119584   -0.00661817  0.11013    
C  3.17769    0.0488703  0.747485  -0.148839   -0.308889    0.0972709  
C  4.13273    1.02539    0.828646  -0.00685276  0.331159   -0.0638657  
H  4.0303     4.31713   -1.19134    0.0965948  -0.102087   -0.228828   
H  5.70335    4.78931   -0.83352   -0.275555   -0.330407    0.335269   
H  4.34551    5.31687    0.19961    0.077956    0.377096    0.0904421  
H  5.6838     2.6359     2.21235    0.0153013  -0.00138266 -0.00385215 
H  6.80855    2.65265    0.837075  -0.0374948   0.0698247  -0.0160463  
H  6.31226    4.16841    1.6253     0.0201331   0.0852688  -0.0882092  
H  2.29843    3.58987   -0.396643   0.0229973   0.090802   -0.0659096  
H  0.66766    1.85758   -0.592879   0.0474658  -0.043204    0.0409776  
H  1.32137   -1.72244    0.542041  -0.137929   -0.00773175 -0.0025296  
H -0.699733   0.229987  -0.679809   0.289469    0.416443    0.144049   
H -3.04579   -0.7245     0.607482   0.101145   -0.0200118  -0.0207425  
H -4.53299   -2.67998    0.437351   0.013243    0.0351971   0.000647557
H -1.49521   -4.88064   -1.60112   -0.0302324   0.0553919   0.0056546  
H  0.0348874 -2.95795   -1.4001    -0.197479    0.0665148   0.080666   
H  3.4237    -0.946756   1.10115   -0.0482261   0.0687218  -0.0631199  
H  5.09378    0.759386   1.21939    0.264498    0.00939437  0.0753723  
36
Energy=-233.011500744 Properties=species:S:1:pos:R:3:forces:R:3
C  4.30987   -0.944511  -4.91137  -0.0484234  -0.0657478  -0.349739   
N  3.49912    0.091714  -4.33247  -0.126457    0.209758    0.0867225  
C  3.39938    1.36043   -5.02407   0.484204   -0.111769    0.121274   
C  2.83834   -0.10797   -3.1508   -0.00482611  0.00445494  0.0675063  
C  2.55513   -1.40109   -2.67849  -0.138887    0.292237    0.0814357  
C  1.92789   -1.60177   -1.47719  -0.521133   -0.122595    0.955767   
C  1.51792   -0.532036  -0.670019  0.19513     2.24107     0.503291   
C  0.920766  -0.446534   0.657102 -0.418109   -2.29144     0.493177   
C  0.448437   0.530201   1.46016  -0.146209    1.45052    -1.3586     
C -0.305135   0.515638   2.69996   0.435142   -1.69634     0.687034   
C -1.42329    1.27535    3.10128   0.789204   -0.0191337  -0.835117   
C -2.0095     1.06118    4.32257   0.159649   -0.188401    0.576717   
C -1.50498    0.0766957  5.17831  -0.0506068   0.126422   -0.478853   
N -2.14392   -0.153638   6.43438  -0.319549   -0.195972    0.518217   
O -2.24913    0.789122   7.19034  -0.0458174   0.235137   -0.0784846  
O -2.55579   -1.27084    6.6844    0.30102     0.0646293  -0.240923   
C -0.403879  -0.685858   4.80666  -0.27679    -0.157297    0.439129   
C  0.183729  -0.458064   3.59084   0.00236094 -0.0754245   0.0322681  
C  1.77824    0.752596  -1.15547   0.260713    0.38538    -0.69072    
C  2.41443    0.966575  -2.34784  -0.0125916  -0.190669   -0.122821   
H  4.05466   -1.89821   -4.46363   0.250808   -0.0094667  -0.0407973  
H  5.39571   -0.780929  -4.78516  -0.350634    0.173513    0.0222082  
H  4.08701   -1.03176   -5.9742    0.103223    0.0677065  -0.192272   
H  4.3432     1.56136   -5.53086   0.0170899  -0.00274126 -0.0899968  
H  2.59014    1.3916    -5.76474   0.0354411  -0.193325    0.123598   
H  3.24267    2.15272   -4.29503   0.0149608   0.0488749  -0.30637    
H  2.78473   -2.26463   -3.27776  -0.0198567  -0.0998638   0.11165    
H  1.73431   -2.61879   -1.16353  -0.0418972  -0.0160985   0.0936112  
H  0.821679  -1.48078    0.976327 -0.482214   -0.121194    0.686108   
H  0.567736   1.56718    1.16386  -0.0178278   0.12517    -0.509457   
H -1.82664    2.03527    2.44497   0.0559305  -0.0733785  -0.0323379  
H -2.8564     1.64683    4.64799  -0.00633658 -0.00190194 -0.0623132  
H -0.0261943 -1.43732    5.48721  -0.0226582   0.0311473  -0.0434611  
H  1.0588    -1.03643    3.30995  -0.201708    0.136684    0.037371   
H  1.46876    1.61314   -0.571896  0.151354   -0.182512   -0.20438    
H  2.60013    1.97843   -2.64569  -0.00369815  0.222572   -0.000438497
36
Energy=-233.30872147 Properties=species:S:1:pos:R:3:forces:R:3
C  2.57039   -3.68666   4.24858   0.29933    -0.0356712   0.136796  
N  1.73259   -2.52224   4.15782  -0.19077     0.274139    0.540548  
C  1.11225   -2.03707   5.37339  -0.171297   -0.181587   -0.227522  
C  1.52363   -1.88832   2.96311   0.00408106  0.0743867  -0.16419   
C  2.40758   -2.05057   1.88248  -0.177175   -0.121811    0.395679  
C  2.17794   -1.44673   0.674394 -0.241815    0.676918   -0.706181  
C  1.06573   -0.621399  0.460535  0.26461     0.158198    1.3951    
C  0.722436   0.150033 -0.709414  0.327139    0.585567   -2.0596    
C  1.37484    1.20088  -1.24987   1.63215    -0.245741    0.858038  
C  1.25808    1.8997   -2.51643  -1.83445    -0.286493   -0.585811  
C  2.24963    2.40855  -3.38036  -0.097707   -0.445351    1.06278   
C  1.9019     3.01015  -4.56282  -0.432558    0.29405    -0.231626  
C  0.555219   3.11522  -4.92537   0.282739   -0.208356    0.170572  
N  0.210947   3.71945  -6.17253  -0.171043    0.112818   -0.42769   
O  0.818591   4.7173   -6.4987    0.245993    0.0785345   0.02943   
O -0.66222    3.20774  -6.84783  -0.0094729  -0.0538232   0.349297  
C -0.441539   2.62183  -4.09166  -0.181401    0.133203   -0.458709  
C -0.0874468  2.03334  -2.90689  -0.0688402   0.00571945 -0.0690549 
C  0.203017  -0.441878  1.54553  -0.137687    0.00572699 -0.176791  
C  0.414536  -1.04862   2.75359   0.279644   -0.356526    0.165315  
H  2.37935   -4.34765   3.41089  -0.177906   -0.232552   -0.176881  
H  2.42589   -4.25923   5.18292  -0.121416    0.516517   -0.406832  
H  3.61554   -3.38801   4.1754    0.357062   -0.089787    0.222777  
H  0.248807  -2.66276   5.59915  -0.199389   -0.0982174   0.283807  
H  1.78766   -2.04626   6.23835   0.0521566  -0.0669388  -0.356069  
H  0.751149  -1.0227    5.21702   0.190295    0.0183192   0.143147  
H  3.31405   -2.61847   1.99798  -0.0127857  -0.175124    0.0272836 
H  2.89221   -1.60588  -0.122269 -0.0566331   0.0896707  -0.0707599 
H -0.127561  -0.268872 -1.24178  -0.07264     0.101626   -0.1807    
H  2.20694    1.64427  -0.712863  0.309476   -0.470219    0.455954  
H  3.29519    2.32711  -3.11373  -0.0722064  -0.0562685   0.0463955 
H  2.65075    3.41768  -5.22559   0.0129935  -0.0407138   0.0135194 
H -1.47715    2.72001  -4.38892   0.05903    -0.005622   -0.00550529
H -0.866528   1.66957  -2.24368   0.188364    0.0868448  -0.147811  
H -0.665596   0.198125  1.4325    0.0981143  -0.0463936  -0.0316561 
H -0.300885  -0.882762  3.53316  -0.17599     0.00496064  0.186942  
36
Energy=-233.355134392 Properties=species:S:1:pos:R:3:forces:R:3
C -4.37595  -1.31044   -1.23458   -0.187835   -0.240823   -0.0132461 
N -3.5868   -1.04464   -0.0629237 -0.0750864  -0.250082    0.177945  
C -4.21119  -1.15204    1.23956   -0.199605    0.294774   -0.292695  
C -2.26993  -0.687396  -0.168247   0.269226    0.129163   -0.0575958 
C -1.52189  -0.97624   -1.32256   -0.13085     0.139918    0.366569  
C -0.214628 -0.58475   -1.4436     1.05733     0.43985     0.0851942 
C  0.448853  0.102189  -0.418009  -0.898227   -0.473738    1.43574   
C  1.81721   0.5646    -0.287939   1.59162    -0.143112   -1.50021   
C  2.87214   0.0699512  0.393569  -1.50099    -0.389574   -0.543532  
C  4.25548   0.447957   0.255056   0.761328    0.889064    0.167685  
C  4.90132   0.694037  -0.974102  -0.64068    -0.0790397   0.345443  
C  6.21121   1.09941   -1.00434    0.468652   -0.0374065   0.20786   
C  6.91564   1.28094    0.190171  -0.257226    0.0241987  -0.200659  
N  8.27052   1.72933    0.142647   0.283838    0.166848    0.0754307 
O  8.92438   1.43688   -0.836266   0.0110008  -0.0485798  -0.242658  
O  8.70133   2.38366    1.07353   -0.226401   -0.16145     0.0698215 
C  6.30228   1.04516    1.41501    0.370518    0.135559    0.0162129 
C  4.99783   0.628849   1.43698   -0.401332   -0.361796    0.0054623 
C -0.290888  0.364676   0.738535  -0.0331502  -0.124491    0.110399  
C -1.60047  -0.0103734  0.867393  -0.44452    -0.214944   -0.243619  
H -3.72919  -1.64041   -2.03953   -0.175568    0.0530247  -0.143502  
H -4.95305  -0.436724  -1.58856    0.182921   -0.133798    0.251798  
H -5.0643   -2.13076   -1.03425   -0.160209    0.0139756   0.0315988 
H -5.26722  -1.38921    1.11085    0.0825408  -0.0403473  -0.0117699 
H -3.75532  -1.918      1.87981    0.0872709   0.0890321  -0.230754  
H -4.14953  -0.188672   1.74145   -0.112291    0.080147    0.268035  
H -1.95035  -1.55643   -2.12089    0.0975362   0.0581773  -0.106075  
H  0.313166 -0.834737  -2.35416    0.108878    0.0154958   0.0400744 
H  1.9782    1.39224   -0.973859   0.498693    0.116263   -0.0684923 
H  2.71723  -0.737433   1.10173   -0.178695    0.017257    0.0190122 
H  4.36459   0.563455  -1.90458   -0.0477745  -0.00766014  0.132256  
H  6.72164   1.276     -1.93943   -0.00441244  0.0228078   0.00519934
H  6.86826   1.18541    2.32632   -0.039621    0.0214072  -0.0636109 
H  4.5253    0.420879   2.39229    0.0224667   0.0658705  -0.175617  
H  0.18297   0.883399   1.56513   -0.0215562  -0.055324   -0.120879  
H -2.1109    0.244121   1.7739    -0.157789   -0.0106673   0.203183  
36
Energy=-233.320411828 Properties=species:S:1:pos:R:3:forces:R:3
C -2.45882  -2.57826   3.41169   -0.988079  -0.377887  -0.440235   
N -1.73144  -1.39375   3.72726    0.185664  -0.743109   0.862673   
C -1.27253  -1.59184   5.07829   -0.217219   1.30463    1.00106    
C -0.884942 -0.874605  2.78376    0.748462   1.76029   -0.792125   
C -0.56366  -1.56078   1.62044    0.665894   0.0442357 -0.129269   
C  0.314566 -1.04053   0.684681  -0.388021  -0.0803096  0.341506   
C  0.842132  0.255372  0.791326  -0.66713   -0.456733  -0.0347236  
C  1.66349   0.825463 -0.219862   0.479762   1.24283    0.0245225  
C  2.00617   0.302009 -1.40758   -0.111822   0.373956  -0.081224   
C  2.81267   0.945876 -2.40606    0.596176  -0.154132  -0.145075   
C  3.73797   1.97696  -2.16813   -0.865065   0.0700155  1.57607    
C  4.51517   2.47175  -3.15482    0.356647   0.117621  -1.66362    
C  4.48362   1.8943   -4.44516   -0.345137  -0.139513   0.429221   
N  5.40482   2.40688  -5.43335   -0.585366   0.309636   1.07643    
O  6.05097   3.39088  -5.10134    0.0103795 -0.367428  -0.481926   
O  5.45527   1.84785  -6.5        0.172963  -0.133987  -0.488238   
C  3.57698   0.852864 -4.71086    0.886274   0.238927  -0.668921   
C  2.77215   0.407728 -3.69435   -0.0888585 -0.0801472 -0.159266   
C  0.419236  1.03182   1.8907     0.270223  -0.862269  -0.328871   
C -0.390905  0.487133  2.83881   -0.596084  -1.74462    0.291235   
H -3.4691   -2.45366   3.78868   -0.384542   0.0285323 -4.25543e-05
H -2.08529  -3.48983   3.88098    0.308066  -0.10317   -0.143983   
H -2.48529  -2.72757   2.35424   -0.520948  -0.153985  -0.562385   
H -0.251925 -1.29831   5.17974    0.702551   0.775744   0.242259   
H -1.92249  -1.07692   5.81484    0.375963   0.0789474 -0.350709   
H -1.27428  -2.62078   5.37629   -0.120084  -0.745088   0.0228647  
H -0.900265 -2.57501   1.49452    0.141576  -0.0675326 -0.212327   
H  0.547244 -1.72352  -0.114004   0.295545   0.275384  -0.281104   
H  1.98119   1.86783  -0.0129799 -0.0369381 -0.714156  -0.0299327  
H  1.59004  -0.62588  -1.74256   -0.109139  -0.425359   0.130696   
H  3.78002   2.37912  -1.14384    0.119513  -0.0755394 -0.636801   
H  5.14813   3.33796  -3.09469    0.225744   0.0386204  0.54274    
H  3.58414   0.390118 -5.70937   -0.11025    0.293898   0.585461   
H  2.07229  -0.388334 -3.85854   -0.140025  -0.229702  -0.278539   
H  0.782656  2.03034   2.02053    0.0405427  0.311378  -0.0865167  
H -0.671975  1.09146   3.65581   -0.307237   0.390023   0.869096   
36
Energy=-232.290531753 Properties=species:S:1:pos:R:3:forces:R:3
C -4.31236   0.628133   1.22339    0.938887   1.17733    0.52006  
N -3.68137  -0.330282   0.376708  -0.898112  -0.896919   0.0183945
C -4.58466  -0.477014  -0.735975   0.763129  -1.5945    -0.982216 
C -2.33133  -0.255093   0.157632   1.86658   -1.05341   -0.210968 
C -1.57994   0.847576   0.540926   0.0230228  0.0336255 -0.37539  
C -0.220257  0.927321   0.290961   0.0142696 -0.454555   0.14351  
C  0.505256 -0.142378  -0.255325  -1.36628    0.249254   0.280073 
C  1.89653  -0.0130489 -0.573319   2.69379   -0.27911   -0.325764 
C  2.84109   0.0960005  0.374315   0.975446   0.273174   2.64834  
C  4.32563   0.326736   0.568467  -0.778282  -1.18738   -3.61898  
C  5.27061  -0.41769    1.29564   -2.16376   -0.134313   1.24139  
C  6.57905  -0.417313   0.963366   1.36025    0.90459   -0.939373 
C  7.02097   0.264917  -0.193652  -0.563523  -0.200474   0.555461 
N  8.42267   0.144912  -0.524327  -0.934059   0.995596  -0.817789 
O  8.8581    1.01658   -1.26365    0.17543   -0.418069   0.256663 
O  9.04061  -0.793265  -0.0875527  0.266617  -0.142513   0.174937 
C  6.09699   1.00864   -0.948843   1.30766    0.0320568 -0.274712 
C  4.78439   1.02043   -0.553706   0.655809   0.515911  -0.156485 
C -0.206696 -1.33085   -0.521791   0.23254    1.11958   -0.121809 
C -1.55392  -1.37515   -0.334866  -1.35262    1.39665    0.546364 
H -4.33563   1.55581    0.660205  -0.482402   0.791757   0.0127093
H -3.77497   0.861909   2.14387    0.13946   -0.444935   0.0450363
H -5.30817   0.336117   1.47692   -0.557134  -0.353506   0.0764674
H -4.9514    0.466483  -1.07273    0.0818577  0.965306  -0.647238 
H -4.12216  -1.05556   -1.56149   -0.0472858  0.520255   0.340073 
H -5.47153  -1.01965   -0.478031  -0.497799  -0.597317   0.582832 
H -2.07885   1.71913    0.927327   0.0574449  0.106874   0.105885 
H  0.210441  1.87875    0.551347   0.572819  -0.0603661 -0.12724  
H  2.23875  -0.172118  -1.61632   -0.415521   0.25308    0.519746 
H  2.58497   0.0767953  1.41374   -1.58      -0.135438   0.63057  
H  4.89613  -0.980708   2.1648     0.34404    0.184632  -0.405686 
H  7.38226  -0.846053   1.53398   -0.216336  -0.498582   0.297069 
H  6.44649   1.50881   -1.86474   -0.221866  -0.241268   0.546612 
H  4.05051   1.57227   -1.10811   -0.0107234  0.142177  -0.313787 
H  0.295233 -2.18262   -0.932292   0.237539  -0.223597  -0.018348 
H -2.05548  -2.27441   -0.56175   -0.620908  -0.745596  -0.206401 
36
Energy=-232.883974936 Properties=species:S:1:pos:R:3:forces:R:3
C  0.353579  -4.75307   2.94817   -0.927943    1.45535    0.740729  
N  1.25713   -4.52681   1.86831    0.603116   -1.20748    0.383789  
C  1.08695   -5.66676   1.0042     1.41332    -0.581542  -0.782423  
C  1.3746    -3.27275   1.32997    1.3332      1.3792    -0.683967  
C  0.488549  -2.24939   1.6382    -0.202042    0.0585731 -0.41042   
C  0.598272  -0.992117  1.06828    0.0646077  -0.509039   0.00295721
C  1.67303   -0.636363  0.239189  -0.572466   -0.505358   1.00625   
C  1.8214     0.723632 -0.163907   1.16396     1.64336   -0.557973  
C  0.872487   1.61864  -0.481114  -1.03733     0.327659   0.987574  
C  0.887091   3.02463  -0.862152   2.08727    -0.0611388 -0.851647  
C  1.92612    3.87096  -0.437802   0.21496    -1.14826    1.14007   
C  2.12007    5.08623  -0.992713  -0.655047    1.46683   -0.952842  
C  1.3322     5.50311  -2.09039    0.00953597 -0.431292   0.740952  
N  1.65214    6.78477  -2.67648   -0.785324   -1.09848   -0.764457  
O  1.26399    6.93682  -3.82636    0.17385     0.327479   0.369318  
O  2.27946    7.58144  -2.02488    0.158261    0.271588   0.0907319 
C  0.292675   4.67294  -2.54581    0.465182    1.01353   -0.544332  
C  0.0980681  3.46521  -1.92718   -0.354513   -0.308882   0.317875  
C  2.66781   -1.61324   0.02362   -0.888587    0.473777   0.145203  
C  2.51562   -2.86559   0.533893  -1.50136    -0.871813   0.83467   
H -0.625112  -4.45657   2.58408   -0.878651   -0.284009   0.245639  
H  0.52608   -4.14803   3.83973    0.423993    0.129989  -0.0611288 
H  0.334165  -5.7819    3.23509    0.179481   -0.438338   0.269046  
H  0.635829  -5.38376   0.0798138  0.0464223   0.287906  -1.05912   
H  2.04292   -6.20631   0.845748  -0.26422     0.408242  -0.220901  
H  0.415753  -6.40012   1.40321   -0.309414   -0.307038   0.42602   
H -0.38109   -2.46437   2.2343    -0.0422644   0.144696   0.154858  
H -0.213846  -0.332416  1.3208     0.177314    0.482561  -0.188649  
H  2.87651    1.06205  -0.213833  -0.54218    -0.2345    -0.378785  
H -0.161706   1.41771  -0.290234  -0.593916   -1.07753   -0.256515  
H  2.55824    3.50547   0.386524  -0.27245     0.341329  -0.445409  
H  2.79798    5.84469  -0.646672   0.482044   -0.21231    0.232755  
H -0.292687   4.99368  -3.42083    0.26326    -0.226572   0.579594  
H -0.681619   2.8035   -2.25076   -0.270436   -0.0890354 -0.26378   
H  3.51485   -1.39679  -0.594131   0.279305    0.182549  -0.0859785 
H  3.27049   -3.57496   0.337236   0.559059   -0.801999  -0.159694  
36
Energy=-232.712501924 Properties=species:S:1:pos:R:3:forces:R:3
C  4.95682  -3.1994    -2.91385   -0.276159  -0.77432   -0.705101  
N  5.01649  -1.88229   -2.37151    0.613141   0.144962  -0.663462  
C  5.64924  -1.07778   -3.38518    0.831222   0.779266   0.350748  
C  3.92849  -1.40455   -1.69013   -0.690721   1.16812    1.65711   
C  2.70421  -2.05909   -1.6989    -0.317903   0.303886  -0.146079  
C  1.60172  -1.55474   -1.02977    1.15853   -0.382947  -0.363833  
C  1.67853  -0.420326  -0.207413  -1.32974   -1.87616   -0.72671   
C  0.352548 -0.161367   0.361049   0.794608   1.04822    0.85511   
C  0.153517  1.05573    0.891284  -0.823477  -0.147791   0.00142663
C -1.00804   1.46826    1.62789   -0.345197   0.3883     0.656124  
C -1.88662   0.613553   2.316      1.05958   -1.2073    -1.13773   
C -2.91176   1.09511    3.05057   -1.1979     1.59484    0.666908  
C -3.07209   2.48929    3.22373    0.908719  -0.481658  -0.638826  
N -4.13389   2.92409    4.1022    -0.488431   0.572491  -0.872192  
O -5.20703   3.15531    3.56283    0.547155  -0.181772   0.509104  
O -3.88246   3.0543     5.27379   -0.0525044 -0.0740439  0.109953  
C -2.20128   3.36991    2.55786   -0.966994   0.236084   1.08336   
C -1.19958   2.84293    1.78449    0.0672167 -0.0231013 -0.12371   
C  2.94548   0.183477  -0.0638499 -1.35126   -0.143088  -0.205594  
C  4.0068   -0.280366  -0.778255  -0.0109427 -1.37351   -1.39598   
H  5.54072  -3.1935    -3.82891    0.21608   -0.501808   0.0452004 
H  3.95764  -3.5226    -3.21032    0.0203242 -0.0838567 -0.0287978 
H  5.35883  -3.91985   -2.23521    0.251745  -0.538868   0.557097  
H  5.4165   -0.0457743 -3.24775    0.22089    0.920924   0.445978  
H  6.74417  -1.24883   -3.4297    -0.436054   0.213169   0.392028  
H  5.29329  -1.29166   -4.37264   -0.521376  -0.327769  -0.761179  
H  2.56452  -2.91102   -2.34118   -0.223951  -0.082919   0.132894  
H  0.69808  -2.11186   -1.20741   -0.318903   0.240508   0.307904  
H -0.475054 -0.894838   0.446872   1.16235    0.2652    -0.330668  
H  0.832198  1.86052    0.696172   0.474805   0.0549127  0.025782  
H -1.71374  -0.468438   2.2061    -0.285172   0.565274   0.18279   
H -3.70185   0.520015   3.49734    0.225856  -0.598731   0.146232  
H -2.31598   4.45149    2.72584    0.107677  -0.615313  -0.238779  
H -0.513261  3.48376    1.26606    0.0596426  0.368034  -0.0622266 
H  3.06668   1.0476     0.556279   0.0222906  0.168215   0.306824  
H  4.93416   0.207032  -0.659262   0.894844   0.382567  -0.0317061 
36
Energy=-231.719716528 Properties=species:S:1:pos:R:3:forces:R:3
C  6.5826    0.469419   1.846      0.118891  -0.918833     1.03176  
N  5.98109   0.941205   0.642587   1.20222   -0.0936203   -0.0818148
C  6.98463   0.734607  -0.370353  -0.90066    0.291936    -2.24258  
C  4.67112   0.626147   0.395661  -2.09651    0.666757    -0.782785 
C  3.98036  -0.310928   1.15204   -0.163443  -0.0800182   -0.405577 
C  2.66432  -0.643629   0.878288   0.125245   0.376162    -0.241749 
C  1.91015   0.0242677 -0.0985393  1.53238   -0.406768    -0.0104235
C  0.592987 -0.499992  -0.391469  -2.06988    0.500266    -0.581876 
C -0.469193  0.211634   0.0177498 -0.40027   -0.294093     2.48349  
C -1.90779  -0.174044   0.14172    0.25956    0.167528    -2.38248  
C -2.96749  -0.0840529  1.06089    2.54327    0.415557     1.21901  
C -4.24514  -0.317585   0.692776  -1.322     -0.566591    -1.53428  
C -4.56248  -0.569275  -0.661983   0.805516   0.232086     0.518162 
N -5.96282  -0.718592  -0.986264   0.677348  -0.779854    -0.927944 
O -6.24185  -1.69746   -1.66446   -0.100187   0.535944     0.281545 
O -6.73274   0.126082  -0.603445  -0.144302   0.0131653    0.240638 
C -3.52509  -0.653247  -1.60747   -1.54421   -0.134359    -0.332604 
C -2.23564  -0.454491  -1.18674   -0.818662  -0.552579    -0.30833  
C  2.54283   1.08145   -0.785873  -0.458144  -1.09073      0.502155 
C  3.85585   1.35523   -0.555766   1.47983   -0.877632     1.25172  
H  7.58595   0.143042   1.59092    0.0881372  0.000992014  0.92798  
H  6.09675  -0.404116   2.28373    0.0648295  0.100284     0.172387 
H  6.63156   1.23718    2.58717   -0.0399941  0.608359     0.590228 
H  7.90726   0.402048   0.0494687  0.423934  -0.490083    -0.254167 
H  6.62908   0.0537133 -1.1704     0.20953    0.0198159    0.355001 
H  7.24475   1.64391   -0.87338   -0.0637012  0.955698    -0.444653 
H  4.50933  -0.88947    1.88913   -0.314244  -0.108607     0.10038  
H  2.29114  -1.4547     1.47946   -0.549266  -0.0732862   -0.180107 
H  0.398264 -1.37092   -1.05013    0.603826   0.204131     0.932585 
H -0.345646  1.15602    0.506866   0.656576   0.410976     0.474915 
H -2.7023    0.160949   2.10123   -0.300659  -0.185983    -0.449995 
H -5.09292  -0.399648   1.34784    0.129244   0.381792     0.515688 
H -3.787    -0.81765   -2.66367    0.203144   0.0316068    0.599049 
H -1.41919  -0.505649  -1.88048   -0.166379  -0.0459714   -0.406844 
H  2.01496   1.632     -1.537     -0.254394   0.149595    -0.150135 
H  4.3003    2.14066   -1.101      0.583441   0.636352    -0.47836  
36
Energy=-232.857718579 Properties=species:S:1:pos:R:3:forces:R:3
C  5.74612   -1.48528   3.16618    0.679434   0.263863    0.0441686
N  4.57462   -2.19926   2.77936    0.381242  -0.648269    0.870099 
C  4.24636   -2.98871   3.93906   -1.37671   -0.0872187   0.057255 
C  3.60195   -1.52824   2.0866    -1.66599   -0.0834004  -1.5995   
C  3.623     -0.148923  1.93032   -0.207536   0.00175137  0.196206 
C  2.62107    0.524481  1.25191    0.252693  -0.600787    0.17346  
C  1.58821   -0.147548  0.580622   0.57979    0.827345    1.57827  
C  0.5638     0.742125  0.0464066 -0.801097  -0.711792   -1.10155  
C  0.144995   0.461853 -1.19784    0.437585   1.21519     0.764038 
C -0.769714   1.29337  -1.94522   -1.0523    -0.137298   -1.06718  
C -0.722766   2.65538  -2.28969    1.73531   -0.526583    1.61861  
C -1.68564    3.22833  -3.0427    -2.01456   -0.0992496  -0.946827 
C -2.72727    2.44244  -3.58751    0.607239  -0.26334     0.925431 
N -3.68172    3.10957  -4.4433     0.295269  -0.88933    -0.652224 
O -3.72077    2.69624  -5.59379   -0.226935   0.277878    0.578536 
O -4.34049    4.00978  -3.98673    0.0162753  0.173726    0.0270119
C -2.79438    1.07406  -3.27096   -0.679833   0.706728   -1.15036  
C -1.82276    0.53794  -2.46614   -0.13062    0.0617421  -0.153173 
C  1.62134   -1.55782   0.600255  -0.19864    1.30986     0.0229571
C  2.57201   -2.20753   1.32554    1.5309     0.735573    1.17044  
H  6.50614   -2.21677   3.42229    0.268143  -0.141185   -0.128227 
H  5.63055   -0.864463  4.05609   -0.252234   0.252733    0.205814 
H  6.09475   -0.869363  2.36599    0.379787   0.331724   -0.567507 
H  4.98567   -3.73569   4.12212    0.855084  -0.21259     0.234274 
H  4.06326   -2.36418   4.83713    0.349676  -0.123393   -0.200201 
H  3.3441    -3.54934   3.80071   -0.817228  -0.241486   -0.352724 
H  4.36307    0.431368  2.45319    0.078224   0.135193   -0.0327538
H  2.71525    1.59574   1.29707   -0.444559   0.178594   -0.290552 
H  0.0421109  1.55836   0.586653   1.07727   -0.544685   -0.173019 
H  0.481198  -0.417075 -1.70854    0.255073  -0.21734    -0.137798 
H  0.123815   3.23815  -1.89429   -0.513215  -0.165716   -0.244179 
H -1.7992     4.27797  -3.2425     0.560623   0.278013    0.0228334
H -3.59084    0.466399 -3.72658    0.440229   0.301873    0.385155 
H -1.83849   -0.502952 -2.20774   -0.22316   -0.285265   -0.0366595
H  0.863707  -2.12457   0.0995166 -0.238361  -0.10657    -0.199474 
H  2.55494   -3.26175   1.33164    0.063136  -0.966286    0.15935  
36
Energy=-232.524428384 Properties=species:S:1:pos:R:3:forces:R:3
C  6.55843  -2.06051   -0.574772  -1.02854   -0.945784   -0.815472 
N  6.04068  -0.845625  -0.036748   1.11612    0.127993    0.625417 
C  6.89466   0.18566   -0.568175   0.41183    0.448244    0.446789 
C  4.68496  -0.661319   0.0290363 -1.60206    0.858645    1.16553  
C  3.79128  -1.50774   -0.613052  -0.0564375  0.264651   -0.410686 
C  2.42333  -1.29824   -0.564107   1.14558   -0.0607784   0.344887 
C  1.84687  -0.294164   0.228723   0.371478  -1.98318    -1.1804   
C  0.392397 -0.394734   0.14289   -0.801275   1.36866     1.06625  
C -0.33771   0.7274     0.0436003  0.554246  -0.694305    1.83916  
C -1.74802   0.832478   0.400286  -1.28779    0.449805   -1.35705  
C -2.47477   0.955129   1.59725    2.52294   -0.552784    0.484385 
C -3.81617   1.10698    1.59813   -1.63989    0.00554192 -1.0659   
C -4.51955   1.24194    0.378925   0.78164   -0.330975    0.455294 
N -5.94226   1.47942    0.46877    0.688601   0.147758   -1.36274  
O -6.48516   1.76662   -0.588948  -0.166762  -0.131064    0.55474  
O -6.47587   1.4072     1.54712   -0.25075   -0.0163244   0.157152 
C -3.81835   1.13593   -0.835267  -1.37344    0.510867    0.0519804
C -2.46265   0.936726  -0.795277  -0.587082   0.015261   -0.0563546
C  2.72322   0.491154   1.00694   -1.16994   -0.361821   -0.955581 
C  4.06907   0.320478   0.899777   1.06549   -1.19477    -1.32628  
H  6.54657  -1.94121   -1.65363    0.377386  -0.364686   -0.706017 
H  5.95722  -2.94905   -0.375339  -0.02619    0.140543    0.431258 
H  7.55725  -2.24571   -0.244258   0.604002   0.0279621   0.322927 
H  6.65924   1.13048   -0.132322   0.0682708  0.66919     0.698811 
H  7.97057  -0.0600882 -0.45805   -0.662762   0.13213     0.394353 
H  6.751     0.344488  -1.61778   -0.260952  -0.172774   -1.11444  
H  4.16635  -2.27234   -1.27072   -0.0322113 -0.137015   -0.063155 
H  1.86194  -1.97114   -1.18905   -0.501087   0.124302    0.131228 
H -0.157991 -1.35096    0.256793   0.819337   0.603172    0.123458 
H  0.113442  1.65622   -0.239446   0.32965    0.36422     0.162583 
H -1.90016   0.895621   2.53477   -0.425239  -0.00872025 -0.387803 
H -4.46102   1.07691    2.45711    0.298051   0.215934    0.475445 
H -4.3712    1.27462   -1.77671    0.331437  -0.179176    0.521932 
H -1.894     0.856248  -1.70116   -0.0733407 -0.00717418 -0.361641 
H  2.34041   1.2676     1.63666   -0.219039   0.136849    0.269666 
H  4.69396   0.937663   1.48315    0.67872    0.529601    0.440268 
36
Energy=-232.733162956 Properties=species:S:1:pos:R:3:forces:R:3
C -3.87774   -1.52752    2.17198   -0.252048   0.75592   -1.56811   
N -2.56242   -1.78112    2.66088   -0.525604  -0.199069   0.87494   
C -2.56495   -3.18952    2.96459    1.72297   -0.658471   0.263755  
C -1.48915   -1.20723    2.03237    1.98235    0.993403   0.239846  
C -1.60421   -0.572806   0.802885   0.219094  -0.478046  -0.201538  
C -0.50887   -0.0192682  0.161468  -0.216648  -0.343025   0.526984  
C  0.758568   0.0416745  0.760587  -2.04283    0.115453  -0.0619844 
C  1.71985    0.833624   0.0402695  1.88323    0.535284   0.0805312 
C  2.42639    0.445479  -1.03315   -0.289975   0.24503    1.65639   
C  3.59523    1.13863   -1.52015    0.463371   0.369365  -1.35511   
C  4.77764    1.52974   -0.868333  -1.55303   -0.682151   1.64404   
C  5.78065    2.14425   -1.53073    0.628991   0.802387  -1.62235   
C  5.7041     2.32704   -2.93078   -0.548272  -0.284741   0.44341   
N  6.84809    2.90709   -3.59614   -0.400341   0.0381794  1.01572   
O  7.7398     3.31634   -2.86582   -0.143645  -0.106937  -0.651523  
O  6.83226    2.9604    -4.80018    0.165395   0.0547859 -0.380595  
C  4.53884    1.9349    -3.61312    1.12308    0.25103   -0.62524   
C  3.52311    1.35495   -2.89817    0.19778    0.0976558 -0.252369  
C  0.87365   -0.466583   2.07161    0.0278301  0.389071  -1.30754   
C -0.192648  -1.06817    2.66576   -1.90936   -0.587019  -0.763537  
H -4.06324   -2.27157    1.40368   -0.661314  -0.217802  -0.466563  
H -4.00952   -0.563177   1.67863    0.151712   0.208748   0.385268  
H -4.61109   -1.61666    2.94364   -0.338308  -0.0518229  0.627201  
H -3.55452   -3.58767    2.98229   -0.539471  -0.271846  -0.342233  
H -1.90494   -3.76153    2.28101   -0.455487   0.1444     0.0137149 
H -2.18986   -3.39094    3.94758    0.538075   0.0696765  0.856841  
H -2.53751   -0.61867    0.269343  -0.046752   0.0916639 -0.127243  
H -0.728286   0.347777  -0.826279   0.485276   0.2839    -0.147274  
H  1.95095    1.83072    0.467643   0.102637  -0.716283   0.00277629
H  2.14261   -0.418886  -1.59769   -0.0543915 -0.449823   0.0110094 
H  4.83565    1.3338     0.213753   0.0801041  0.213775  -0.539125  
H  6.65446    2.59103   -1.09322    0.153105  -0.318079   0.48224   
H  4.5039     2.05279   -4.70677   -0.0628829  0.0035935  0.64718   
H  2.62163    1.03841   -3.38564   -0.158199   0.0189369 -0.332926  
H  1.81422   -0.440656   2.58211    0.283639   0.168228   0.123903  
H -0.0646599 -1.45255    3.63921   -0.010082  -0.485367   0.849514  
36
Energy=-232.006628797 Properties=species:S:1:pos:R:3:forces:R:3
C  6.81501  -0.145632  -1.23452   -0.885692   0.120062  -1.33292  
N  6.13413  -0.0858366  0.0170044  1.06862   -0.274935   0.642407 
C  6.84226   0.932852   0.749603  -0.931487   0.536901   0.782755 
C  4.7661   -0.149326   0.0440051 -1.81078   -0.725576   1.06757  
C  3.9976   -0.0405759 -1.10706   -0.0559226  0.519443   0.141195 
C  2.61391  -0.0782623 -1.06754    0.708675  -0.174945   0.324719 
C  1.90497  -0.345578   0.113556   1.29499   -0.0978381 -1.51876  
C  0.489155 -0.5168    -0.135604  -2.70971   -0.39875    1.13223  
C -0.434727  0.418134   0.137228  -0.833714   2.54222    0.710973 
C -1.91451   0.596135   0.412094   0.674806  -3.27459   -2.26522  
C -2.84715   1.48839   -0.14466    2.15708    1.20788    0.0934963
C -4.16256   1.19081   -0.204404  -1.41957   -1.03457    0.83469  
C -4.62623  -0.0788312  0.210878   0.615036   0.639497   0.195645 
N -6.03645  -0.347848   0.0452399  0.947974  -1.16883   -0.0107609
O -6.3243   -1.5302    -0.078038  -0.246505   0.482185   0.12995  
O -6.80574   0.57961    0.0167742 -0.204992   0.168875  -0.0266381
C -3.71519  -0.997835   0.760992  -1.32279   -0.299948  -0.162798 
C -2.39418  -0.641701   0.84639   -0.628697  -0.239566   0.474474 
C  2.6651   -0.604044   1.27361   -1.02262    0.507348  -1.00042  
C  4.02137  -0.498383   1.23773    1.3237     0.716802  -1.55971  
H  6.77604   0.857839  -1.64663    0.422053   0.468549  -0.618282 
H  6.3489   -0.785215  -1.98578   -0.0427335 -0.32739    0.323092 
H  7.83313  -0.447016  -1.11707    0.599195  -0.20464    0.255444 
H  7.85207   0.644888   0.937861   0.820188  -0.183871  -0.326031 
H  6.78374   1.92486    0.257072   0.231555  -0.316935  -0.0883206
H  6.43168   1.08255    1.72764   -0.624835  -0.0304679  0.6706   
H  4.47407   0.206168  -2.03976   -0.0346687 -0.0168845 -0.149118 
H  2.15035   0.119153  -2.01867   -0.55046   -0.105719   0.102291 
H  0.124562 -1.50913   -0.471198   0.394948   0.429249   0.339704 
H -0.156027  1.43952    0.296794   1.61251    0.589853   0.230538 
H -2.45661   2.45242   -0.506325  -0.347269  -0.441636   0.0584432
H -4.95527   1.858     -0.489079   0.194958   0.391888  -0.40618  
H -4.08212  -1.99411    1.05082    0.238905   0.581297  -0.105268 
H -1.66979  -1.31878    1.2554    -0.0109665 -0.325216   0.0946024
H  2.17925  -0.821144   2.20247   -0.227047  -0.187552   0.208692 
H  4.55548  -0.680963   2.12829    0.605268  -0.0721992  0.75692  
36
Energy=-232.727536481 Properties=species:S:1:pos:R:3:forces:R:3
C  0.162441  -4.57536  -3.22316   0.91367   -0.927365   1.45521  
N  0.756332  -3.31684  -3.53328  -0.208239  -0.552747  -1.58443  
C  0.0874827 -2.91087  -4.7428    0.859277   0.605258  -1.12465  
C  0.983029  -2.40617  -2.5355    1.3044     1.46643    0.888184 
C  0.483496  -2.57605  -1.25137  -0.381721   0.320038  -0.167671 
C  0.694196  -1.63697  -0.255723  0.194487  -0.256904  -0.626133 
C  1.51966   -0.517888 -0.443651 -0.41336   -1.72634   -0.116535 
C  1.7359     0.20952   0.788424  0.915476   1.63182    0.771095 
C  1.09974    1.34719   1.10952  -0.66748   -0.589338   0.35828  
C  1.30116    2.22338   2.2365    1.24209    0.310838   0.440017 
C  2.25046    1.94622   3.23546  -0.127797  -1.48361   -0.766657 
C  2.5535     2.84799   4.19327  -0.408383   1.73324    1.10303  
C  1.98576    4.14258   4.1594   -0.500446  -0.868672  -0.525289 
N  2.41087    5.07945   5.17425   0.220376   0.612158  -0.90107  
O  3.03055    6.04767   4.75647  -0.409898  -0.378257   0.408242 
O  2.15021    4.84352   6.32716   0.0659384 -0.0851462  0.116621 
C  1.04186    4.45407   3.16481   0.80213    0.846687   0.879525 
C  0.726437   3.49643   2.23603  -0.255418  -0.407892  -0.250309 
C  2.15831   -0.39467  -1.69557  -0.762617   0.170088   1.25921  
C  1.89135   -1.28674  -2.68798  -1.46377   -1.62085   -0.187066 
H  0.672517  -4.94994  -2.34122  -0.0330868 -0.35863    0.354312 
H  0.270826  -5.35901  -3.97474   0.214629   0.493054  -0.364604 
H -0.877107  -4.44998  -3.01147  -1.03353   -0.187721   0.281704 
H -0.196882  -1.88384  -4.69353   0.221677   1.03155   -0.217661 
H  0.698073  -3.12456  -5.6437   -0.0480978  0.329851   0.391735 
H -0.837869  -3.42571  -4.90466  -0.615121  -0.551737   0.119142 
H -0.1907    -3.39001  -1.04951  -0.0323842 -0.0934701  0.129511 
H  0.165116  -1.85077   0.656896  0.200903   0.389978   0.367986 
H  2.54722   -0.127772  1.46538  -0.370601   0.0777379 -0.686142 
H  0.201746   1.63886   0.604653 -0.103552   0.0359198 -0.93149  
H  2.71615    0.948546  3.21412  -0.186301   0.634739   0.252088 
H  3.16171    2.67572   5.06216   0.418034  -0.438192  -0.0969633
H  0.631147   5.47449   3.12941   0.120317  -0.668625  -0.0244484
H  0.0148221  3.69983   1.45969  -0.2439     0.262413  -0.149343 
H  2.80536    0.434636 -1.8944    0.274667   0.206295   0.0770996
H  2.37314   -1.15283  -3.61624   0.297638   0.0373992 -0.932532 
36
Energy=-234.13449317 Properties=species:S:1:pos:R:3:forces:R:3
C  5.10402  -1.39945    3.85233   0.128668    0.0215161   0.130172  
N  4.36366  -0.170185   3.75055  -0.219214    0.0619795  -0.0677688 
C  4.5182    0.836297   4.77445  -0.00445126 -0.00555608 -0.285013  
C  3.46431   0.0127056  2.73933  -0.0259276   0.00655299 -0.183735  
C  2.90097  -1.08803    2.07064  -0.474041    0.105173   -0.195868  
C  1.98478  -0.927537   1.05315   0.126695    0.00563169  0.0753297 
C  1.59401   0.347499   0.62058   0.099104    0.0249527  -0.0854616 
C  0.672051  0.582096  -0.464235  0.138999   -0.221239    0.123639  
C  0.144102 -0.354864  -1.27906  -0.177123    0.149134    0.0736707 
C -0.770199 -0.116787  -2.36726   0.0161001  -0.245615   -0.239105  
C -1.22445   1.15411   -2.74805  -0.123968    0.00447036 -0.00243732
C -2.0919    1.31475   -3.80832   0.0554619   0.271122    0.199545  
C -2.50014   0.202841  -4.53898  -0.00940936 -0.140438   -0.101177  
N -3.36657   0.358595  -5.66203  -0.319861   -0.00771346 -0.153352  
O -3.77166   1.47975   -5.91706   0.0871129   0.00673731  0.0298933 
O -3.67963  -0.631337  -6.30655   0.207716    0.146982    0.240497  
C -2.06233  -1.07454   -4.19008   0.110444   -0.104466    0.0345593 
C -1.21363  -1.22805   -3.11666  -0.0713023   0.196926   -0.0286651 
C  2.18057   1.44399    1.27308   0.0155073   0.0211886   0.0927552 
C  3.08648   1.29648    2.30467  -0.404382   -0.321316   -0.461778  
H  6.14341  -1.17931    4.09215   0.0810089   0.0778391   0.225811  
H  5.11661  -1.90705    2.89371  -0.0410811  -0.00653848 -0.109988  
H  4.70145  -2.09293    4.60194  -0.00936483  0.133671    0.0394328 
H  5.36757   1.4981     4.57282  -0.00612065  0.0124198   0.0146526 
H  3.60551   1.4295     4.84965   0.083397    0.0141395  -0.0866143 
H  4.6644    0.363387   5.73389   0.168735   -0.245066    0.297219  
H  3.10011  -2.09236    2.39715   0.144525   -0.0843313   0.0578658 
H  1.56263  -1.81452    0.594707  0.0426209   0.157481    0.0758929 
H  0.423879  1.62015   -0.615851 -0.0237669   0.118824   -0.0527937 
H  0.377185 -1.39693   -1.12067   0.0985591  -0.0287987   0.0197904 
H -0.898559  2.01706   -2.18677  -0.0693172   0.00842999 -0.0840437 
H -2.4684    2.30124   -4.06655   0.10472    -0.252045   -0.0501252 
H -2.39824  -1.91662   -4.78593   0.0721519   0.108137    0.142568  
H -0.87167  -2.21287   -2.8354   -0.0219556  -0.017437   -0.0308327 
H  1.92094   2.44492    0.939819  0.0453382  -0.140329    0.0852907 
H  3.51422   2.18307    2.72149   0.174422    0.167581    0.260172  
36
Energy=-233.771973228 Properties=species:S:1:pos:R:3:forces:R:3
C -2.42399  -3.11308    2.99213  -0.268573    -0.0770984  0.0231062  
N -2.66625  -1.83237    2.38323  -0.000840574  0.30317    0.179103   
C -3.97794  -1.23266    2.4553    0.102953    -0.156641   0.00325409 
C -1.67993  -1.21853    1.66547   0.234145     0.146397  -0.0994025  
C -0.618907 -1.96211    1.12008   0.0859285    0.186585  -0.331091   
C  0.382777 -1.36508    0.384811 -0.00203301   0.0819173  0.14692    
C  0.401401  0.0204313  0.171383  0.038774    -0.200677   0.360633   
C  1.46489   0.705879  -0.523222  0.1086      -0.128173  -0.0906113  
C  2.728     0.270622  -0.712072 -0.452208     0.146314   0.0809049  
C  3.77188   0.985018  -1.40334   0.497804    -0.122343  -0.236522   
C  3.72541   2.3479    -1.73034  -0.141553    -0.23688   -0.03326    
C  4.76088   2.95542   -2.40944   0.11651      0.173113  -0.00975429 
C  5.89002   2.2159    -2.74859  -0.402746    -0.3566     0.146419   
N  6.9845    2.83547   -3.42274   0.799347     0.673173  -0.70257    
O  7.65868   3.63016   -2.79021  -0.348007    -0.219309  -0.0179018  
O  7.19003   2.56532   -4.59669  -0.275743    -0.189536   0.654215   
C  5.97044   0.859778  -2.43303   0.0964417    0.146789  -0.152357   
C  4.92273   0.256202  -1.77417  -0.172712     0.264403   0.11491    
C -0.645728  0.762282   0.741728 -0.0747668   -0.017248  -0.107652   
C -1.66378   0.17418    1.46583   0.682149    -0.160187  -0.417076   
H -3.17737  -3.29428    3.75755  -0.130616    -0.0543937 -0.106552   
H -1.46779  -3.11143    3.50444   0.318641     0.0520593 -0.0166918  
H -2.42891  -3.94716    2.27857  -0.1333       0.0707981  0.0174504  
H -3.92937  -0.143707   2.56424  -0.0410616   -0.354667   0.00144208 
H -4.55173  -1.48296    1.56161  -0.11228      0.128865  -0.210358   
H -4.51415  -1.64398    3.29723  -0.127321    -0.0339503  0.3485     
H -0.607817 -3.03488    1.18332  -0.0509951   -0.112938   0.199329   
H  1.15899  -1.99432   -0.035495 -0.0935565    0.141377  -0.000911751
H  1.16779   1.66435   -0.917186  0.0819062    0.224901  -0.0148213  
H  3.02508  -0.695594  -0.333264 -0.0758648   -0.0882664  0.0383665  
H  2.85325   2.92294   -1.45729   0.0704344    0.0353832 -0.0292367  
H  4.69346   4.00269   -2.69279   0.0743453   -0.212108   0.125855   
H  6.86833   0.317257  -2.70948  -0.200233    -0.0184824  0.0590377  
H  4.97282  -0.794062  -1.52847   0.0489662    0.0098857 -0.0144482  
H -0.642416  1.84183    0.619651 -0.0260808   -0.159815   0.02261    
H -2.40162   0.815782   1.8979   -0.226452     0.114181   0.0691615  
36
Energy=-233.434448351 Properties=species:S:1:pos:R:3:forces:R:3
C  4.13083    3.97787   2.84269    -0.180856    0.505977   0.241183  
N  3.41043    4.11116   1.60419     0.285529   -0.399578  -0.452293  
C  3.43679    5.36317   0.88511     0.224125   -0.340486  -0.0449767 
C  2.65785    3.06764   1.14647    -0.171495   -0.354993  -0.216015  
C  2.17881    2.08491   2.03016    -0.363786    0.135359  -0.20301   
C  1.41016    1.02775   1.59194     0.0130421  -0.230715  -0.38614   
C  1.09442    0.87125   0.234983    1.42957     0.339363   0.326328  
C  0.440622  -0.293132 -0.326903   -0.588024   -0.766894  -0.025792  
C  0.840121  -1.58025  -0.39244    -0.0630371   1.10663    0.301894  
C  0.0815532 -2.67298  -0.947247   -0.0982032  -0.695619  -0.209361  
C -1.10151   -2.52395  -1.68527     0.200573    0.0672359  0.263199  
C -1.77835   -3.6196   -2.17912    -0.187166   -0.161258  -0.0615102 
C -1.26452   -4.89665  -1.9742      0.308168    0.499953   0.406474  
N -1.93592   -6.03913  -2.50357    -0.891778   -1.03786   -0.559629  
O -1.59671   -6.42938  -3.60755     0.0866541   0.26757    0.4129    
O -2.8264    -6.5626   -1.85058     0.598004    0.522145  -0.117627  
C -0.0870531 -5.07919  -1.2494     -0.196832   -0.154326  -0.213167  
C  0.5706    -3.98126  -0.741352   -0.147779    0.385315  -0.119912  
C  1.5986     1.84036  -0.64748    -0.237349   -0.0669541  0.0732159 
C  2.3553     2.91291  -0.218917   -0.3731     -0.614611   0.390793  
H  3.5435     4.44192   3.63389    -0.0814329  -0.02547    0.48273   
H  5.06096    4.53379   2.79184     0.277585    0.0781154 -0.178111  
H  4.36475    2.94408   3.12808    -0.19202     0.284972  -0.407559  
H  4.45981    5.70879   0.700649   -0.0490298  -0.0911244  0.0142572 
H  2.91519    5.24831  -0.0663581   0.204776    0.0982674  0.197295  
H  2.90768    6.12108   1.44292    -0.14383     0.431912   0.369502  
H  2.32178    2.18055   3.09099     0.146086    0.068642   0.0953644 
H  1.0448     0.317259  2.32463     0.00901826 -0.0123391 -0.174767  
H -0.527363  -0.016085 -0.712113   -0.310539   -0.191734  -0.360494  
H  1.8019    -1.86475   0.00675751  0.107049    0.116455   0.120292  
H -1.49342   -1.53181  -1.85252    -0.0295647  -0.0772093 -0.0512464 
H -2.71603   -3.49189  -2.71395     0.243913   -0.040967   0.0515996 
H  0.285192  -6.0892   -1.11417     0.0273896   0.204061   0.0638626 
H  1.4809    -4.1114   -0.175357   -0.0134599  -0.0475174 -0.00872871
H  1.39658    1.72963  -1.7092      0.0427436   0.0110115  0.155034  
H  2.73182    3.58401  -0.960941    0.115053    0.186671  -0.175583  
36
Energy=-233.496618422 Properties=species:S:1:pos:R:3:forces:R:3
C -4.00951   1.12586    1.96406  -0.395641   0.114481   -0.339041  
N -2.9883    2.0576     1.56434  -0.194334  -0.056273    0.506507  
C -3.22081   3.4762     1.70227   0.21644   -0.178783    0.412366  
C -1.8335    1.59573    1.00048   0.407692  -0.128643   -0.0901376 
C -1.79564   0.343313   0.363181  0.115712   0.243877   -0.252055  
C -0.643675 -0.1392    -0.220438  0.393656   0.0868674   0.122869  
C  0.553058  0.589958  -0.179351 -0.93908   -0.189324    1.14599   
C  1.83388   0.0819184 -0.62454   0.992669  -0.707257   -0.37966   
C  2.5361   -0.994591  -0.21396  -0.990201   1.53124     0.472763  
C  3.85146  -1.39904   -0.662272  0.605723  -0.794329   -1.0029    
C  5.05188  -0.677021  -0.597364 -0.642215   0.10393    -0.0208809 
C  6.21804  -1.1798    -1.13562   0.153228   0.0799973  -0.0635906 
C  6.21742  -2.4408    -1.72445  -0.197118  -0.0105197   0.121914  
N  7.42606  -2.98796   -2.24981   0.513554  -0.269665   -0.412285  
O  8.32392  -2.21542   -2.53816  -0.188559  -0.0194306   0.187488  
O  7.50473  -4.19742   -2.40605  -0.260383   0.434688    0.144949  
C  5.04177  -3.18727   -1.80026   0.118439  -0.151302    0.0951736 
C  3.87735  -2.6684    -1.2797    0.275725   0.157478    0.175725  
C  0.516896  1.82795    0.482609  0.0919676 -0.125638   -0.264735  
C -0.634436  2.32981    1.05635   0.0497128 -0.555539   -0.405491  
H -4.54796   0.801446   1.0746   -0.273601  -0.379163   -0.137121  
H -4.73812   1.62844    2.59121   0.0203059  0.102439    0.215446  
H -3.64329   0.243258   2.50423   0.222799   0.310003   -0.183504  
H -4.21178   3.6977     2.11333   0.288935  -0.235548   -0.0845348 
H -2.45469   3.90269    2.35167  -0.126006   0.212796    0.25145   
H -3.12437   3.96211    0.743031 -0.0619366  0.20737    -0.459367  
H -2.69141  -0.235735   0.231881 -0.148282  -0.0366696   0.175418  
H -0.683173 -1.09886   -0.72303   0.132319   0.0949777   0.0490251 
H  2.215     0.691038  -1.42819   0.578283   0.109213   -0.155744  
H  2.15016  -1.61649    0.579528 -0.290663  -0.110807    0.0382831 
H  5.05319   0.296763  -0.130835 -0.0157319  0.0124149   0.0020478 
H  7.13195  -0.591611  -1.11486  -0.155215  -0.222762    0.0382899 
H  5.08125  -4.16799   -2.26241  -0.0611837  0.160544    0.0529583 
H  2.96062  -3.23612   -1.33651   0.0156113  0.00511689 -0.033705  
H  1.43592   2.40248    0.557743 -0.133496  -0.0838771  -0.00584884
H -0.566312  3.26266    1.57394  -0.119125   0.288094    0.0819417 
36
Energy=-233.774571718 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75179    1.14943   0.0855058  0.561017  -0.021562    -0.331582  
N  6.10877   -0.102655 -0.212566  -0.416969   0.0117443   -0.381762  
C  6.89359   -1.22791  -0.663819   0.192579   0.244964     0.531585  
C  4.74737   -0.192552 -0.154756  -0.246008   0.00886163   0.0749532 
C  3.94551    0.955924 -0.273724  -0.586538  -0.209806    -0.144152  
C  2.56941    0.887976 -0.227167   0.116717  -0.0513296   -0.0156007 
C  1.9076    -0.332224 -0.0305778  0.0887058 -0.0784401    0.00458213
C  0.47404   -0.472095  0.0556821  0.0559249  0.380796     0.166744  
C -0.427402   0.526907 -0.0441249  0.211453  -0.322204     0.293919  
C -1.85428    0.394693  0.118391  -0.471304   0.27983     -0.359075  
C -2.49699   -0.621594  0.839921   0.208916  -0.0137702   -0.22463   
C -3.87287   -0.685712  0.912642  -0.0938388 -0.0420035    0.187713  
C -4.64202    0.292637  0.289658   0.283688   0.0627584   -0.166704  
N -6.06558    0.261273  0.383071  -0.905265  -0.233466     0.00794521
O -6.55676    0.191709  1.49664    0.28072   -0.0828578   -0.12022   
O -6.72874    0.286173 -0.643071   0.551255   0.199389     0.253291  
C -4.03398    1.32018  -0.431129  -0.126559  -0.0644526   -0.0577477 
C -2.66036    1.36421  -0.516748  -0.0128279 -0.147464     0.265348  
C  2.71395   -1.47265   0.115482   0.07015   -0.0017886   -0.0136388 
C  4.09238   -1.42024   0.053898  -0.686101   0.434876     0.0104044 
H  7.68364    1.20493  -0.475625   0.0340237  0.119652    -0.185344  
H  7.02784    1.19249   1.1337    -0.0258277  0.0279586    0.435721  
H  6.14084    2.03191  -0.144402   0.33411   -0.43484      0.00380225
H  7.46639   -1.00856  -1.57148   -0.0624421  0.163068     0.104404  
H  7.57622   -1.52823   0.132659   0.28974   -0.0415379   -0.0108984 
H  6.2456    -2.06997  -0.855112  -0.078611  -0.0583823   -0.233306  
H  4.38187    1.91217  -0.497629  -0.0243812  0.0738012    0.0801666 
H  2.00331    1.80368  -0.354222   0.0756966 -0.157881     0.0144879 
H  0.135291  -1.47736   0.247575  -0.122237  -0.124134    -0.0218206 
H -0.0936926  1.53221  -0.252276   0.0392617  0.00305875  -0.112532  
H -1.8987    -1.37406   1.3316    -0.039291   0.000865702  0.00768035
H -4.35845   -1.50234   1.4408     0.0711299  0.250597    -0.0508115 
H -4.66617    2.06725  -0.899302   0.171911  -0.0995946    0.00691254
H -2.17934    2.1531   -1.0755    -0.0438223  0.0150344    0.00450996
H  2.23137   -2.42843   0.299664   0.0987963  0.126543    -0.0520217 
H  4.63222   -2.32909   0.213002   0.20623   -0.218283     0.0276789 
36
Energy=-233.24181253 Properties=species:S:1:pos:R:3:forces:R:3
C  2.1875    4.85642   3.15096    0.513209    0.238268     0.263367  
N  2.44817   3.44784   3.28673   -0.539402   -0.249347    -0.229638  
C  3.06067   2.94057   4.49207   -0.447095    0.0556952   -0.0394003 
C  2.17208   2.60896   2.24516   -0.143577   -0.246073    -0.168613  
C  2.10129   3.09679   0.928671   0.215525   -0.520025    -0.189247  
C  1.8328    2.2671   -0.139026  -0.117355   -0.611965    -0.446128  
C  1.59031   0.898726  0.0460937 -0.910974   -1.35543      1.63329   
C  1.11884  -0.139607 -0.871389   0.409152    0.545567    -1.47315   
C  0.579987 -1.36909  -0.735078  -0.188196    1.38335      1.09241   
C  0.145312 -2.33406  -1.72489    0.7697     -0.318626    -1.5373    
C -0.924925 -2.16026  -2.61422    0.20838     0.135444     0.378287  
C -1.16751  -3.06588  -3.62587   -0.217456   -0.0345803   -0.0282903 
C -0.3179   -4.15532  -3.79363   -0.108472    0.1348       0.124896  
N -0.545773 -5.08221  -4.85443   -0.00605012 -0.244963    -0.591308  
O  0.106933 -6.11182  -4.85668   -0.0881462   0.132563     0.0866569 
O -1.35596  -4.79879  -5.72429    0.182271    0.0572285    0.471976  
C  0.758949 -4.35418  -2.92994   -0.0595302  -0.128751     0.00865116
C  0.980954 -3.45693  -1.90928   -0.347335    0.1122       0.0778042 
C  1.63475   0.421496  1.36609    0.16795     0.494116     0.683091  
C  1.91919   1.2389    2.44199   -0.0517584  -0.0675834   -0.7751    
H  3.13808   5.38711   3.18319    0.207219    0.343013    -0.169907  
H  1.61366   5.21365   3.99941   -0.287515    0.000324358  0.272924  
H  1.65196   5.13399   2.23387    0.170946   -0.366941     0.436417  
H  2.64333   3.40505   5.39214   -0.0459745  -0.0249618   -0.180217  
H  2.92089   1.85964   4.5431    -0.00368443  0.295148     0.167838  
H  4.12535   3.11804   4.46947    0.544016    0.23695      0.0660115 
H  2.34662   4.11905   0.705618  -0.0311329   0.0924657    0.00586586
H  1.8201    2.69566  -1.13466   -0.0608018  -0.101762     0.0194347 
H  1.36369   0.228088 -1.85474   -0.319462   -0.390848    -0.84198   
H  0.318353 -1.73468   0.246354   0.179875    0.0211464    0.440368  
H -1.57712  -1.30881  -2.48937    0.0274872   0.0315064   -0.00862839
H -2.02496  -2.94095  -4.28222    0.25637    -0.0523517    0.0669027 
H  1.40203  -5.21221  -3.09485   -0.0702954   0.1613       0.0705625 
H  1.8094   -3.60343  -1.23242    0.0306435   0.0180519   -0.0385872 
H  1.42094  -0.628556  1.54499    0.130674    0.315664     0.0657396 
H  1.89566   0.802871  3.41773    0.0307953  -0.0905871    0.284996  
36
Energy=-232.990761363 Properties=species:S:1:pos:R:3:forces:R:3
C -4.40797   1.00738    0.148856  -0.220945  -0.329693    0.219084 
N -3.6544    0.140213  -0.717773  -0.217866  -0.0371435  -0.0732816
C -4.32739  -0.561783  -1.78527    0.325691   0.234956   -0.012993 
C -2.31941  -0.0535925 -0.505499   0.476986   0.153304    0.10475  
C -1.75685   0.150275   0.766543   0.338467  -0.45862    -0.166597 
C -0.413763 -0.0477222  1.00605    0.302452   0.0261446  -0.230825 
C  0.458601 -0.436365  -0.0203364 -0.99582    1.17217    -0.262776 
C  1.90115  -0.497827   0.103663   1.50567   -0.058801    0.546678 
C  2.81288   0.476839   0.302015  -0.715241   1.65737    -0.563386 
C  4.27366   0.511185   0.361935   0.0903506 -2.45675     0.633523 
C  5.22787   1.5173     0.152827  -1.07428   -0.0838427  -0.109033 
C  6.57274   1.27714    0.34282    0.212293  -0.149716   -0.0606114
C  6.99362   0.0258431  0.783254  -0.62831    0.210762   -0.0669856
N  8.38004  -0.218352   1.01662    1.32658   -0.360716    0.319249 
O  9.09252  -0.437622   0.0520365 -0.436164   0.218166    0.176439 
O  8.7891   -0.221164   2.16815   -0.535326   0.0484239  -0.528033 
C  6.06981  -0.994947   1.00612    0.348234  -0.0426695   0.15336  
C  4.73111  -0.752948   0.79303    0.821712   0.126873   -0.0714934
C -0.103312 -0.611774  -1.29533    0.193226  -0.16211     0.219653 
C -1.44965  -0.433025  -1.5444     0.2586     0.0125013   0.605092 
H -3.97447   0.971507   1.14739   -0.192532   0.273309   -0.0835589
H -5.4185    0.624752   0.244792  -0.302781  -0.0188021  -0.0774457
H -4.46732   2.05304   -0.179716   0.183271  -0.155217   -0.16569  
H -4.34041   0.0200598 -2.71335   -0.0355846 -0.0399273  -0.0556775
H -3.83722  -1.52003   -1.96428    0.092823   0.087996   -0.0489559
H -5.34438  -0.779415  -1.49558   -0.381764   0.0584565   0.112136 
H -2.37752   0.37836    1.61371    0.0435196  0.0869209   0.0731473
H -0.04297   0.0968959  2.01437    0.0849594 -0.00695641 -0.149256 
H  2.22411  -1.52465    0.0447016  0.424009  -0.285757   -0.331302 
H  2.49191   1.50473    0.377847  -0.838968   0.249017   -0.110549 
H  4.89894   2.49083   -0.17877    0.0038088  0.0540248  -0.0118781
H  7.30477   2.05397    0.137209  -0.190145  -0.156734    0.112672 
H  6.43502  -1.95562    1.35354   -0.131448   0.0992902  -0.047098 
H  4.0077   -1.53728    0.95869    0.22188    0.0414563   0.0626782
H  0.552556 -0.883095  -2.11785   -0.0958994  0.051897    0.118275 
H -1.78893  -0.54992   -2.55136   -0.261462  -0.0595804  -0.22931  
36
Energy=-232.961714951 Properties=species:S:1:pos:R:3:forces:R:3
C  1.71901    0.339103  -5.77669   0.204316    0.395897   -0.455498 
N  0.991506   1.10182   -4.79738   0.127436   -0.151047   -0.0485017
C  0.343059   2.33287   -5.18396  -0.297569   -0.375592   -0.0807637
C  0.986007   0.695069  -3.49379  -0.0820427  -0.174615    0.421977 
C  2.00489   -0.135562  -2.99573  -0.22317     0.243906    0.398274 
C  2.0245    -0.55127   -1.68148  -0.268984    0.043441    0.740859 
C  1.00911   -0.184176  -0.787196 -0.298968    1.13906    -0.98733  
C  0.850434  -0.481509   0.626613  1.42873    -0.721393    1.77942  
C  1.50713    0.0724897  1.667    -0.320379    1.07438    -1.16489  
C  1.54318   -0.190215   3.09886  -0.838143   -1.99018     0.571545 
C  0.91915    0.525124   4.13105   0.320586    0.104731   -0.692679 
C  0.893354   0.0403745  5.42209   0.266381    0.0838472   0.283342 
C  1.465     -1.19656    5.70509  -0.0445398   0.147458   -0.472504 
N  1.40928   -1.72267    7.03036   0.0149341  -0.549813    1.02146  
O  1.88195   -1.0523     7.9322   -0.228142    0.0668371  -0.409577 
O  0.912892  -2.82595    7.20284   0.257994    0.479566   -0.416025 
C  2.08851   -1.93596    4.70029  -0.0734846  -0.0902205   0.344533 
C  2.12872   -1.43444    3.41852  -0.140241    0.292714    0.179757 
C -0.0210746  0.622802  -1.29673   0.0867449  -0.124139   -0.202575 
C -0.0433037  1.05961   -2.60644   0.448817   -0.465331    0.314248 
H  2.07797    1.01724   -6.54972   0.249163    0.0498725  -0.023808 
H  1.05944   -0.363699  -6.27449  -0.263099   -0.380466   -0.0963564
H  2.5695    -0.220725  -5.36664  -0.365106    0.368929   -0.226514 
H  0.136615   2.37137   -6.25911   0.0435899  -0.186517    0.260319 
H -0.591682   2.43673   -4.63077  -0.0413715   0.0265121  -0.326883 
H  0.960648   3.17712   -4.9168    0.36025     0.474363    0.0192347
H  2.85096   -0.396073  -3.60502   0.00702968 -0.125091    0.021906 
H  2.85188   -1.16703   -1.3477   -0.109716    0.0536558   0.0803628
H  0.227639  -1.34614    0.789953 -0.299528   -0.152757    0.354202 
H  2.11895    0.948036   1.51073   0.199373    0.303526   -0.699284 
H  0.466792   1.47985    3.90794  -0.0740678  -0.0150356  -0.0133693
H  0.442437   0.624565   6.22022   0.0417155  -0.190494   -0.179559 
H  2.51887   -2.89792    4.95797  -0.0427198   0.13331    -0.124137 
H  2.61234   -1.99676    2.63376  -0.0379578  -0.00884397  0.026327 
H -0.838209   0.89867   -0.636038  0.147383    0.00316398 -0.0979169
H -0.883779   1.6393    -2.92315  -0.155219    0.216366   -0.0995903
36
Energy=-233.323057266 Properties=species:S:1:pos:R:3:forces:R:3
C  2.25904   5.60424    0.98765    0.432303   0.438282   -0.216468  
N  3.12642   4.48109    0.749673  -0.237266  -0.743943   -0.117834  
C  4.56082   4.62202    0.840341  -0.311417   0.338852    0.0925189 
C  2.58958   3.28624    0.3637    -0.256185  -0.447682   -0.0668465 
C  1.32875   3.23128   -0.255507   0.294491  -0.391364   -0.331354  
C  0.771216  2.0376    -0.661351   0.0222919 -0.652484   -0.139364  
C  1.42878   0.817899  -0.448124   0.703698   0.39141     1.9088    
C  0.890604 -0.524914  -0.61994   -1.08852   -0.836572   -0.752481  
C  0.502527 -1.49687    0.231685   0.124488   1.81737     0.0366478 
C -0.117498 -2.77399   -0.0442328  0.423915  -1.13353    -0.985747  
C -1.24929  -2.94952   -0.853402   0.247374   0.241812    0.172055  
C -1.70779  -4.20948   -1.17701   -0.210678  -0.00325634 -0.0330093 
C -1.01897  -5.33068   -0.723922  -0.0714095  0.205108    0.0243144 
N -1.47096  -6.63737   -1.07692   -0.110305  -0.562778   -0.345741  
O -0.992739 -7.58387   -0.475597  -0.0468832  0.192303   -0.0115435 
O -2.28899  -6.75744   -1.9768     0.227948   0.29454     0.373404  
C  0.113547 -5.19087    0.0779317 -0.0572596 -0.0819257   0.065976  
C  0.551704 -3.9295     0.414159  -0.307172   0.22176     0.0264089 
C  2.67544   0.87566    0.195787  -0.096204   0.179074    0.0768255 
C  3.25213   2.06611    0.591866  -0.553981  -0.0863931  -0.383349  
H  2.48584   6.37607    0.253399  -0.178489   0.31116    -0.248468  
H  2.46976   6.04013    1.95841    0.0710579  0.0216872   0.406761  
H  1.18772   5.36938    0.94282    0.604209  -0.130172    0.0763398 
H  5.0922    3.71772    0.524223  -0.34664    0.365555   -0.0360373 
H  4.88871   5.46696    0.232789   0.0401375  0.0518205  -0.201412  
H  4.83104   4.84664    1.86116    0.292683   0.0437389   0.543608  
H  0.802015  4.13154   -0.514414  -0.0515073  0.0769761   0.0332086 
H -0.191033  2.06105   -1.15999    0.0477416 -0.120587    0.087174  
H  0.820866 -0.68975   -1.683     -0.406316  -0.647165   -0.423066  
H  0.555516 -1.32986    1.29687    0.349176   0.272858    0.254021  
H -1.77666  -2.07859   -1.21296    0.0246429  0.0143709  -0.00760485
H -2.61017  -4.33088   -1.77079    0.2515    -0.0499877   0.0810919 
H  0.626772 -6.08779    0.408241  -0.0444347  0.182325   -0.0277604 
H  1.42511  -3.8098     1.03768    0.0241873 -0.0160082  -0.0334222 
H  3.19555  -0.0554976  0.402575  -0.0884374  0.157088   -0.0239683 
H  4.18612   2.01822    1.10967    0.281264   0.0857495   0.126325  
36
Energy=-232.799229799 Properties=species:S:1:pos:R:3:forces:R:3
C  6.76721   -1.30115   1.38822   -0.0539773 -0.0101918   0.489156 
N  5.98671   -0.13988   1.05199    0.26513   -0.147911   -0.387014 
C  6.63408    1.15048   1.01624    0.0273937 -0.172265   -0.466548 
C  4.64495   -0.248513  0.822468  -0.217363  -0.0625709  -0.174384 
C  3.90807   -1.31813   1.36009   -0.555305   0.396575   -0.0165501
C  2.55153   -1.44323   1.14889   -0.733713   0.010281   -0.338858 
C  1.84964   -0.519376  0.361892   0.27337    1.73992    -1.4922   
C  0.466735  -0.453055 -0.114245  -0.815555  -1.29097     1.06137  
C -0.335069   0.552573 -0.522153   0.979725   1.29648     1.08849  
C -1.78216    0.645735 -0.685237  -0.415778  -2.00543    -1.07451  
C -2.74879    1.52595  -0.177921   1.06308   -0.127779    0.0589162
C -4.08301    1.38295  -0.497042  -0.221008  -0.116649   -0.0989261
C -4.47897    0.369836 -1.3652     0.6841     0.166815    0.176859 
N -5.85306    0.238538 -1.72699   -1.35331   -0.206366   -0.497544 
O -6.56636   -0.454279 -1.02177    0.443643   0.261237   -0.0776792
O -6.25027    0.802161 -2.73592    0.516976  -0.173729    0.540119 
C -3.54205   -0.518959 -1.89182   -0.425641   0.0432646  -0.142236 
C -2.21501   -0.382245 -1.55071   -0.595021   0.12774     0.173794 
C  2.59537    0.531822 -0.195763   0.917689   0.189611    0.216961 
C  3.95106    0.677597  0.0220899 -0.611586  -0.38362     0.157642 
H  6.09883   -2.14342   1.56187    0.321258  -0.00680497 -0.277494 
H  7.27886   -1.12331   2.32809    0.348424   0.0379713   0.283225 
H  7.51681   -1.58593   0.638623  -0.209176   0.279395   -0.103164 
H  7.69828    1.07138   0.768709  -0.255961  -0.141502   -0.0149813
H  6.13623    1.78397   0.28045    0.337889  -0.0221947   0.0159021
H  6.53378    1.64228   1.97207    0.0768792  0.213625    0.538384 
H  4.36678   -2.02167   2.03059   -0.039621  -0.089816    0.030946 
H  2.03169   -2.27325   1.6136    -0.0520331  0.0694257  -0.071998 
H  0.0511198 -1.43559   0.0407759 -0.875251  -0.2385      0.0478398
H  0.0801511  1.53407  -0.694158   0.485806   0.306923    0.322549 
H -2.43876    2.31802   0.487224  -0.0054697  0.0248565   0.0354679
H -4.82658    2.04705  -0.0638217  0.19764   -0.108429   -0.14772  
H -3.88767   -1.29304  -2.56881    0.139125   0.0708625   0.0880072
H -1.48179   -1.06726  -1.94954   -0.0917641  0.0172279  -0.0068672
H  2.0853     1.24665  -0.83543    0.274496  -0.171713    0.141162 
H  4.45003    1.48441  -0.470701   0.174912   0.224229   -0.0781146
36
Energy=-232.434848104 Properties=species:S:1:pos:R:3:forces:R:3
C -7.15623  -0.144246  -0.731841    0.498601   -0.290576  -0.877964  
N -6.11418   0.0711258  0.292397   -3.3024      1.93909   -0.123895  
C -6.64585  -0.464961   1.52521     0.310104   -1.14867    0.594025  
C -4.79324  -0.0765204  0.00318567  3.10541    -0.425516  -1.10158   
C -3.92012   1.05447   -0.0159071  -1.32092    -0.461336   0.535553  
C -2.56772   0.990795  -0.194158    0.252891    0.0899618  0.146083  
C -1.89149  -0.219734  -0.304551   -1.8998     -0.15536    0.314389  
C -0.489568 -0.417011  -0.278311    0.361777    0.891024  -0.131611  
C  0.441501  0.561091  -0.221093    0.83959    -0.44127    0.010745  
C  1.8974    0.36183   -0.252559   -0.00961211 -0.0523636  0.671967  
C  2.58128  -0.877308  -0.252205   -0.832096   -0.247457  -0.689657  
C  3.94617  -0.92837   -0.0915297   0.241332    1.24473    0.487448  
C  4.69609   0.271971   0.0979301  -1.892      -0.967232  -0.608032  
N  6.05416   0.20679    0.368172    1.06788    -0.813792  -0.164574  
O  6.63574  -0.87334    0.292712   -0.393701    0.426316   0.0723292 
O  6.6018    1.24511    0.659658    0.528019    0.581586   0.239785  
C  4.05159   1.51326   -0.0433315   0.93252    -1.19361    0.095709  
C  2.70522   1.51465   -0.146542   -1.1331     -0.444862  -0.422715  
C -2.75166  -1.33099   -0.417356    0.224372   -0.155347  -0.147737  
C -4.1396   -1.29868   -0.370577    0.682505    2.06451    0.340338  
H -6.88567  -0.945311  -1.45606    -0.134614    0.0604342  0.484656  
H -7.22574   0.75109   -1.33684    -0.03894     0.408498  -0.153365  
H -8.17834  -0.348234  -0.34549     1.01491     0.0650878  0.0923758 
H -7.67506  -0.163639   1.89185     1.40492     0.0973189 -0.855742  
H -6.61056  -1.50084    1.26388    -1.11254    -1.67431    0.536084  
H -5.9364   -0.463235   2.33706     0.295285    0.926339   0.457662  
H -4.33826   2.03314    0.161781   -0.26792    -0.0222876  0.0149922 
H -2.01417   1.90112   -0.194816    0.244578    0.506895  -0.0209856 
H -0.292495 -1.45522   -0.318733    0.916702   -0.733267  -0.148892  
H  0.139821  1.60229   -0.0753632   0.0455099  -0.44546   -0.275618  
H  2.01266  -1.79672   -0.501235    0.500612    0.651665   0.471522  
H  4.47038  -1.85567   -0.00917485  0.160235   -0.32481   -0.0956853 
H  4.6476    2.3923    -0.106106    0.190005    0.499006   0.249694  
H  2.19825   2.43369   -0.236728   -0.419541    1.01761   -0.00471239
H -2.22055  -2.26069   -0.56219    -0.363704   -0.378495  -0.15391   
H -4.6777   -2.12886   -0.713236   -0.696866   -1.09404    0.161321  
36
Energy=-230.308074688 Properties=species:S:1:pos:R:3:forces:R:3
C  0.877372  -5.45155  -1.65527     1.06959    0.71145    0.179633 
N -0.290513  -4.68348  -1.17729     1.59716   -3.31529   -0.471661 
C -0.919533  -5.53682  -0.180705   -1.93993    0.414054   0.02766  
C -0.209011  -3.35529  -0.895167    0.913603   3.59911    0.499243 
C -0.859706  -2.39206  -1.7262      0.260068  -1.62444    0.162677 
C -0.918739  -1.0528   -1.46599    -0.162595  -0.154701  -0.03841  
C -0.398023  -0.501271 -0.300004   -1.96519   -1.78815   -0.682775 
C -0.912041   0.774158  0.172727    0.440816   1.39296    0.337488 
C -1.97765    1.56202  -0.0929842  -3.15158    0.0242413 -0.777856 
C -2.77477    2.89035   0.308081    4.65503   -0.144184   0.961393 
C -3.04098    4.01185  -0.513225   -0.61029   -1.26163   -0.652639 
C -2.98865    5.28746  -0.00195236  0.481223  -0.155976   1.41104  
C -2.64421    5.50287   1.36701    -0.679531  -1.75981   -1.0104   
N -2.49222    6.79114   1.85585     0.0912131  0.936435   1.03687  
O -2.55222    6.99785   3.06592     0.0228155 -0.350649  -0.665615 
O -2.28952    7.65717   1.03617     0.0773749  0.745157  -0.374791 
C -2.51875    4.39663   2.2253     -0.677123   1.41485   -0.52076  
C -2.52471    3.16586   1.66984    -0.676685  -0.630206  -0.558838 
C  0.356735  -1.41671   0.461461    0.111896   0.984358   0.223385 
C  0.551238  -2.76027   0.167184   -1.48192    0.830173  -1.67644  
H  1.36369   -6.01271  -0.825818   -0.370222   0.122911  -0.378255 
H  1.63323   -4.74832  -1.9818      0.297152   0.243407  -0.384211 
H  0.705789  -6.15124  -2.50177    -0.509546   0.516533   0.638435 
H -0.804443  -5.46334   0.944397    0.490121   0.321159  -1.3025   
H -1.90449   -5.26279  -0.492714   -1.80657    0.0428037  1.18196  
H -0.913906  -6.56722  -0.49795     0.774035  -0.377393   0.10287  
H -1.38115   -2.73657  -2.60575     0.05345   -0.275265  -0.0592284
H -1.42846   -0.424748 -2.15942    -0.29948    0.353777  -0.333382 
H -0.0762843  1.04425   0.761727    0.348007   1.68228    1.23511  
H -2.84352    1.15803  -0.625353    0.689791  -1.08526   -0.84364  
H -3.40723    3.83775  -1.5458      0.623857   0.234761   0.640793 
H -3.10814    6.14928  -0.622008   -0.173369   0.220525  -0.244002 
H -2.46768    4.56887   3.27391     0.370428   0.0510575  0.509354 
H -2.41558    2.3219    2.29081     0.345072  -0.790036   0.675801 
H  0.807025  -0.966672  1.33444     0.339222  -0.306803   0.268649 
H  1.32214   -3.27846   0.650273    0.452104  -0.822199   0.883048 
36
Energy=-227.620743688 Properties=species:S:1:pos:R:3:forces:R:3
C -4.29695   3.65123    3.35661   0.468021   -0.392296   0.310701  
N -4.69047   2.66638    2.32802   0.713496    1.57039    0.978846  
C -5.56295   3.32911    1.36999  -1.65461    -0.194642   0.0345506 
C -3.75381   1.8488     1.77617   3.35981    -2.32299   -1.02602   
C -3.76724   0.443989   2.03728  -0.796432    1.78668   -0.0361882 
C -2.93431  -0.46486    1.44989   1.1696     -1.21481   -1.30001   
C -2.02129  -0.10396    0.464494  1.93755     3.61716   -2.29436   
C -0.938869 -0.291493  -0.78258  -0.931057   -4.36667    3.00976   
C  0.324041 -0.706061  -0.537552  2.02964    -3.01486    3.14767   
C  1.20991  -2.01889   -0.900678 -1.1483      3.51366   -3.28553   
C  2.45445  -2.61655   -0.589085 -1.00532     0.645376   1.53739   
C  3.19914  -3.24093   -1.56218  -0.725235    0.359725  -1.53993   
C  2.73575  -3.27932   -2.91233  -1.07443     0.324043   2.20571   
N  3.53461  -3.81947   -3.90819   0.448706   -1.20875   -1.3989    
O  3.11341  -4.74792   -4.59463  -0.0400594   0.707101   0.513418  
O  4.62682  -3.32008   -4.05196   0.658457    0.139056   0.00873536
C  1.44091  -2.81801   -3.2068    1.2952     -1.20903   -0.0935565 
C  0.769265 -2.16575   -2.23375   0.0312629  -0.880075   0.402383  
C -1.90831   1.29073    0.29249  -0.841043    1.09579    0.936876  
C -2.64522   2.25945    0.961914 -0.954363   -1.6581     0.742685  
H -3.60761   3.24014    4.12811  -0.246573   -0.0430768 -0.849072  
H -5.19433   3.90431    3.90717  -0.37832     0.101094   0.0520035 
H -3.87414   4.60739    2.979     0.00280457 -0.543597  -0.0993935 
H -5.64135   3.06614    0.270352  0.739162   -0.0411846  1.52447   
H -6.43337   3.0225     1.90938  -2.06194    -0.220795  -0.77654   
H -5.63301   4.39546    1.51283   0.835201    0.668423  -0.492813  
H -4.5095    0.0514123  2.71488  -0.0699341   0.139886   0.0907997 
H -3.03036  -1.48997    1.7238   -0.0669801  -0.641891   0.176323  
H -1.52398  -0.557774  -1.62228  -0.189502   -0.103874  -0.89104   
H  0.810722 -0.461905   0.411065 -0.819562    0.634685   0.373857  
H  2.76275  -2.67525    0.474948  0.0218688   0.280842  -0.85047   
H  4.17519  -3.62788   -1.36448   0.232987   -0.215299   0.225771  
H  1.02755  -3.03646   -4.16245  -0.123451    0.200245  -0.60566   
H -0.196338 -1.79613   -2.43567  -0.716236    0.275811  -0.487608  
H -1.15521   1.56529   -0.431969 -0.00497058  0.910914   0.117715  
H -2.31083   3.25148    0.946109 -0.0954415   1.30105   -0.362568  
36
Energy=-229.816446857 Properties=species:S:1:pos:R:3:forces:R:3
C -5.4791     -1.99752    -3.82703   0.634916  -0.49308   -0.0227875
N -5.04471    -0.941392   -2.89035  -1.09114   -0.441599  -0.2121   
C -6.15116    -0.613245   -2.00599  -1.08977    0.926797  -0.562664 
C -3.83367    -1.00479    -2.27416   3.87579   -0.92484    1.23839  
C -2.80265    -0.0687127  -2.59449  -1.4389    -0.580893  -0.456175 
C -1.59685     0.00904427 -1.95826  -0.0801638  0.168848  -0.0519533
C -1.28386    -0.790881   -0.864177 -2.54203    2.98537    0.863898 
C -0.385112   -0.181663    0.203997  1.15986   -1.00134   -0.19711  
C  0.00360684  0.959571    0.815004 -1.03122    1.61361   -0.259844 
C  1.0551      1.58286     1.77196   1.06312   -3.86429   -0.393392 
C  2.36765     1.88694     1.33847  -0.85109    0.668994  -0.703707 
C  3.4303      1.8187      2.20879  -0.397424  -0.681719   1.43524  
C  3.22826     1.41926     3.56478  -1.336      0.475998  -2.18011  
N  4.31264     1.24372     4.41033   1.83002   -0.633306   0.5115   
O  5.2035      0.457326    4.09639  -0.710974   0.559055  -0.0712064
O  4.3251      1.90183     5.42508  -0.0767361  0.159791   0.572326 
C  1.91684     1.25435     4.04344   1.76536    0.755351  -0.101043 
C  0.911009    1.27826     3.14282  -0.876837   0.620016  -1.30772  
C -2.2359     -1.80202    -0.621839  0.94202   -0.0449211  0.536489 
C -3.4167     -1.99907    -1.32645   1.09483    1.86224   -1.10856  
H -4.82092    -2.8952     -3.80774  -0.355746   0.424125   0.343859 
H -5.37628    -1.61192    -4.83361  -0.0365346  0.282548  -0.348494 
H -6.53401    -2.33094    -3.71944   0.740394   0.289147   0.29509  
H -6.08476     0.166815   -1.18648   0.621933  -1.051     -1.19195  
H -6.74928    -0.272668   -2.82382  -1.53014    1.44327    0.0257432
H -6.74923    -1.45157    -1.6867    0.334997  -0.798823   1.01651  
H -2.9899      0.6625     -3.36551  -0.230267  -0.0524892 -0.127095 
H -0.899449    0.745559   -2.28427   0.361375   0.474498  -0.0918297
H  0.0971106  -1.11949     0.283412  2.08142   -0.56531    1.57395  
H -0.619716    1.85648     0.757008 -0.729366  -0.203443  -0.978561 
H  2.50725     2.29456     0.316203  0.0186847 -0.648171   0.69187  
H  4.43696     1.96692     1.883     0.292691   0.168624  -0.177002 
H  1.76555     1.16099     5.09237  -0.152729  -0.36266    0.467466 
H -0.0790742   1.14043     3.47526  -0.984613  -0.402402   0.392514 
H -1.95693    -2.45576     0.191907 -0.342457  -0.367734   0.119595 
H -3.91656    -2.91416    -1.23198  -0.933262  -0.760267   0.458865 
36
Energy=-226.763431091 Properties=species:S:1:pos:R:3:forces:R:3
C -1.94375    3.76912     4.55393   0.164841  -0.947811   0.295817 
N -2.40952    3.58851     3.16405  -1.04913    2.08064    1.43191  
C -2.05803    4.77383     2.41292   0.843569   0.60974   -0.0292665
C -2.31497    2.38555     2.53616   0.405414  -3.44094   -1.08307  
C -3.48892    1.63901     2.20999   0.778094   1.17133    0.653187 
C -3.49805    0.476836    1.493    -0.111015  -0.772541  -1.50394  
C -2.34076   -0.0610436   0.939632  4.26979    2.82752   -1.65844  
C -1.50599   -0.460603   -0.68708  -2.39874   -2.17326    1.60518  
C -0.375597  -0.892468   -1.2892   -1.0273    -1.17085    3.92858  
C -0.288137  -2.28755    -1.94817   0.310951   1.61181   -2.26142  
C -0.0737963 -3.66506    -1.70381  -0.847038   1.25072    1.58562  
C  0.170971  -4.53453    -2.74084   0.499751   0.981722  -1.37501  
C  0.232448  -4.05598    -4.08483  -0.49473    0.573531   2.36637  
N  0.588512  -4.91395    -5.11377   0.505706  -1.43851   -0.546588 
O  1.26708   -5.90803    -4.86487  -0.412624   0.640367   0.0702245
O  0.190278  -4.63304    -6.22078  -0.0522761  0.0801264 -0.689262 
C -0.119189  -2.722      -4.355     0.23038   -1.72224   -0.324085 
C -0.299097  -1.8938     -3.30377  -0.341696  -0.483856   0.440604 
C -1.16484    0.59203     1.3618    0.190562   0.168987   0.884708 
C -1.09995    1.70124     2.19549  -2.11485   -0.209004   0.281341 
H -1.1138     3.07749     4.82267  -0.130978   0.377121  -0.337837 
H -2.75118    3.48931     5.21894  -0.382358  -0.0412983  0.21769  
H -1.64547    4.8032      4.83192  -0.257239  -0.712943  -0.560489 
H -2.75462    5.66781     2.40579   0.409575  -1.34444    0.175194 
H -1.15115    4.9877      2.93677   0.892331   1.70892    0.0626173
H -1.6558     4.59617     1.42851  -0.704203  -0.383281  -0.788294 
H -4.44921    2.02894     2.50996   0.0332756  0.0821483  0.190578 
H -4.43419    0.00142391  1.31209  -0.632479  -0.239893  -0.179391 
H -2.47491   -0.857332   -0.835936 -0.37089   -1.25729   -1.87372  
H  0.596642  -0.488966   -0.992067 -0.15429   -0.160643  -0.16268  
H -0.223253  -4.05038    -0.674316  0.385881   0.262447  -0.746562 
H  0.413223  -5.56119    -2.57124  -0.0541174 -0.341583   0.132184 
H -0.270637  -2.4302     -5.36683   0.219905   0.270156  -0.528756 
H -0.546928  -0.885405   -3.48126  -0.118052   0.957794  -0.427918 
H -0.266746   0.132248    0.975267  0.393978   0.392584   0.634308 
H -0.185573   1.94624     2.64278   1.12       0.792726   0.120628 
36
Energy=-227.159037573 Properties=species:S:1:pos:R:3:forces:R:3
C -6.40337   2.91902   -0.992727 -0.248183  -0.880838   0.33836  
N -4.97437   2.82853   -1.35484  -1.89469    1.74742   -1.68025  
C -4.38938   4.12838   -1.11259   0.323605   0.537379   0.931606 
C -4.24525   1.71425   -1.07725   1.37749   -3.0534     0.801075 
C -3.77035   0.872617  -2.12985  -0.926422   1.09818    0.528757 
C -2.94934  -0.204471  -1.95485   1.14378   -0.560126  -0.0524901
C -2.42986  -0.545203  -0.710296  2.35521    4.90173    2.22725  
C -0.702755 -0.679219  -0.243362 -1.00851   -2.44298   -0.385873 
C  0.448169 -0.435052   0.421924 -0.191419   2.06225    1.56106  
C  1.72811  -1.07056    1.12677  -1.81384   -2.72881   -3.47531  
C  3.0664   -0.96604    0.678203 -0.436504   1.37763    0.280089 
C  3.93277  -2.02785    0.7935   -0.831057  -0.999704   0.569247 
C  3.48849  -3.26461    1.3522   -0.385722   2.16632   -0.35879  
N  4.33227  -4.36438    1.36512   1.23103   -0.435214  -0.33463  
O  5.418    -4.30099    0.792591 -0.55162    0.0949679  0.221528 
O  3.94489  -5.34166    1.96331  -0.0785883 -0.76491    0.30043  
C  2.2092   -3.33609    1.93053   1.62729   -0.0459984 -0.0168581
C  1.37634  -2.28932    1.74622  -0.132801   1.18697    0.216665 
C -2.99154   0.194636   0.350208 -0.28312   -0.32769    0.169985 
C -3.92739   1.21414    0.230223 -0.046626  -0.852625  -1.99525  
H -6.68973   2.21202   -0.181833  0.35107    0.425018  -0.147663 
H -6.98663   2.59741   -1.84646  -0.1914    -0.040828  -0.39585  
H -6.76776   3.93353   -0.72146   0.659426  -0.647681  -0.125252 
H -4.69161   5.01787   -1.7466    0.152469  -1.46545    0.388598 
H -4.7133    4.24052   -0.100129 -0.330168   1.62096    1.13495  
H -3.32264   4.11637   -0.95657   0.627115  -0.230055  -0.874994 
H -4.03803   1.11568   -3.14645  -0.162285   0.103646   0.017472 
H -2.66046  -0.765129  -2.81352   0.289465  -0.247697  -0.578004 
H -0.991368 -1.60872   -0.656985  2.03316   -2.18764   -0.18863  
H  0.611444  0.532322   0.905529 -0.853668   0.923379  -0.490127 
H  3.43655   0.0237007  0.340477 -0.303597  -0.871562  -0.12756  
H  4.92152  -1.99581    0.390001  0.338366   0.112647  -0.0636722
H  1.96443  -4.18596    2.52187  -0.316603  -0.536609   0.0204932
H  0.406569 -2.32657    2.15601  -1.05479   -0.21956    0.25391  
H -2.62707  -0.11597    1.31875  -0.207464   0.335107   0.324954 
H -4.45788   1.51775    1.08027  -0.260385   0.845773   1.00477  
36
Energy=-230.224682003 Properties=species:S:1:pos:R:3:forces:R:3
C -6.0629    1.51955   -2.98653    0.185735   0.390665  -0.268334  
N -5.78273   0.823433  -1.71303   -2.98766    2.40952   -2.07309   
C -6.77171  -0.233025  -1.63476    0.725323  -1.23625    0.999617  
C -4.49953   0.607774  -1.31653    3.58542   -0.36456    0.595309  
C -3.94763   1.32523   -0.210859  -1.48608   -0.578211  -0.879825  
C -2.70951   1.10356    0.320864   1.38367   -0.475869   0.547736  
C -1.88046   0.0830421 -0.133097  -0.281148  -1.45016   -2.62709   
C -0.552575 -0.579051   0.0551849  1.02138    2.9421     3.07304   
C  0.480024  0.201665   0.443863   1.60413    2.23318    1.34625   
C  1.85216   0.272764   1.23941   -0.881116  -4.18234   -1.69428   
C  3.13543   0.367451   0.649979  -0.642002   1.1564    -0.369059  
C  4.21336  -0.285154   1.20089   -0.485861  -0.61508    1.24057   
C  4.05044  -1.08812    2.37042   -0.911811   1.7265    -1.29401   
N  5.11653  -1.82823    2.85758    1.56364   -0.147743   0.274212  
O  6.26209  -1.40353    2.72363   -0.710559  -0.1102    -0.154943  
O  4.84731  -2.87101    3.40813   -0.0849674 -0.561693   0.402049  
C  2.81739  -1.07521    3.04536    1.71172    0.0648371 -0.283472  
C  1.77551  -0.465692   2.44009   -0.504367   1.10878   -0.596295  
C -2.3567   -0.544041  -1.30249   -0.734257   0.0451244 -0.382547  
C -3.55145  -0.262298  -1.95271   -0.154192   1.13192    1.78846   
H -7.1325    1.81655   -3.07113    0.712147  -0.0128263  0.564054  
H -5.92533   0.788023  -3.77293    0.186795  -0.209267  -0.696018  
H -5.43145   2.39514   -3.25143   -0.250323  -0.51441    0.692583  
H -7.32558  -0.663972  -2.52471    1.01043    0.90897    0.704484  
H -6.14248  -0.963631  -1.17338    0.0487432 -1.81736    0.00552167
H -7.45036  -0.0435898 -0.818702  -0.910472   0.628312  -0.0720998 
H -4.55563   2.07196    0.275911  -0.183536   0.024775  -0.116516  
H -2.39815   1.70291    1.14484    0.204637   0.37802    0.499057  
H -0.598033 -1.63185    0.144132   0.302767  -0.677352  -0.121456  
H  0.391905  1.2913     0.408221  -1.22032    0.0723362 -0.617676  
H  3.27996   1.07127   -0.195245  -0.113759  -0.866361   0.379033  
H  5.17143  -0.290996   0.728085   0.318119   0.123274  -0.144357  
H  2.76428  -1.50479    4.01722   -0.198794  -0.466168   0.351758  
H  0.837094 -0.457252   2.91872   -0.982314  -0.217067   0.45822   
H -1.6791   -1.29489   -1.68258   -0.294415  -0.0541964 -0.610858  
H -3.68604  -0.60016   -2.9345    -0.5467    -0.78759   -0.920014  
36
Energy=-229.642129445 Properties=species:S:1:pos:R:3:forces:R:3
C -4.31619    1.66148    4.72188  -0.49631    0.400558   -0.41446  
N -3.16047    0.771283   4.48571  -2.42363    1.48479     3.29837  
C -3.41269   -0.379077   5.33443   1.54154   -1.15299    -0.666691 
C -2.65325    0.591973   3.23635   0.926256  -0.0583903  -3.62379  
C -1.37941    1.13375    2.88185  -1.19922   -0.549458    1.33225  
C -0.746713   0.919641   1.69077   0.701422  -0.519113   -1.5307   
C -1.26738    0.0734653  0.717244 -3.15212   -1.3875     -0.610604 
C -1.12226   -0.574396  -0.663611  3.85998    2.81334    -0.182617 
C -0.657841   0.205536  -1.66505   2.06208    2.6709     -1.54124  
C  0.321024   0.276182  -2.93901  -2.77003   -4.10933     0.608584 
C  0.0365851  0.711571  -4.25533  -0.222542   1.16067     0.883708 
C  0.557411   0.0512956 -5.34349   0.727041  -1.08718     0.582318 
C  1.38122   -1.10093   -5.16233  -0.549243   1.46082     1.32608  
N  1.82197   -1.82597   -6.25859   0.701617  -0.962163   -0.5298   
O  2.67615   -2.69756   -6.11262  -0.464501   0.531098    0.12402  
O  1.31182   -1.55744   -7.3219   -0.160944   0.015186   -0.881996 
C  1.78724   -1.457     -3.86445   0.235579   0.499815   -1.50633  
C  1.20935   -0.815161  -2.82644   0.0276798  0.967699    0.370073 
C -2.57827   -0.361725   0.999509 -0.574768   0.124812    0.911213 
C -3.31083   -0.0631383  2.14135   1.87447    0.818372    0.507645 
H -4.93542    1.30425    5.57531   0.792692   0.329245   -0.393625 
H -4.96976    1.57592    3.86281  -0.454712   0.243508   -0.457461 
H -4.11388    2.74546    4.86199   0.386001  -0.720251   -0.0444332
H -4.37774   -0.971373   5.38305   0.76007    1.03949    -0.498483 
H -2.61006   -0.96864    4.94613   0.295018  -1.82754    -0.155867 
H -3.03065   -0.190881   6.32491  -0.559578   0.537909    0.69072  
H -0.847602   1.72398    3.61192  -0.123628   0.0299145   0.161139 
H  0.201651   1.37848    1.5321    0.580656   0.299305   -0.105611 
H -1.06269   -1.62952   -0.624625 -0.136802  -0.696016   -0.275043 
H -0.670595   1.29487   -1.56736  -0.746538   0.0745952   1.20845  
H -0.516831   1.66341   -4.39092   0.0902441 -0.925541   -0.0038782
H  0.291504   0.315161  -6.34407  -0.0454807  0.218236   -0.29052  
H  2.55826   -2.18152   -3.75284   0.137467  -0.604049    0.1235   
H  1.48514   -1.0761    -1.84378   0.174728  -0.476429    0.959761 
H -2.99805   -0.970134   0.211469 -0.682608   0.00859763  0.259594 
H -4.34568   -0.221996   2.13552  -1.11189   -0.652916    0.365721 
36
Energy=-231.190288827 Properties=species:S:1:pos:R:3:forces:R:3
C -7.18719  -0.487367  -0.733582    0.49856   -0.736246    0.147964 
N -6.1008    0.190849   0.00282304 -1.5584     0.743671    0.142969 
C -6.47882   0.371712   1.39292    -1.23013    0.709042   -0.0686581
C -4.7933   -0.128742  -0.1937      3.59305   -1.3031     -1.36445  
C -3.90941   0.78502   -0.846095   -1.4579    -0.167192    0.540232 
C -2.56541   0.595178  -0.995865   -0.0946447  0.15471     0.129319 
C -1.90684  -0.501092  -0.448748   -1.60247    1.75368     0.450701 
C -0.481828 -0.441095  -0.21324     0.0307301 -0.377866   -0.556821 
C  0.449254  0.538637  -0.220811   -0.90547   -1.42108     2.82125  
C  1.88259   0.251422   0.214123    0.451832   0.953781   -1.57628  
C  2.65844  -0.100928   1.3442     -1.98917   -0.511562   -0.136629 
C  4.0324   -0.0722899  1.29188     0.624566   0.787765   -1.47783  
C  4.70095   0.334023   0.0972876  -2.40895   -0.30071     0.561996 
N  6.08072   0.466157   0.0752552   1.74343    0.766992   -0.133508 
O  6.58537   1.51624   -0.316226   -0.676431  -0.716791    0.077698 
O  6.72187  -0.480559   0.469754    0.400789  -0.405394    0.291288 
C  3.94912   0.547241  -1.07122     1.41079   -0.121988    1.15826  
C  2.60349   0.560813  -0.959506   -0.458095  -0.478269    0.607929 
C -2.78252  -1.47017    0.0818835   0.906475  -0.254553   -0.1792   
C -4.1673   -1.3769     0.139225    0.730241   2.08997    -0.904654 
H -7.70807  -1.23456   -0.0934454   0.103691   0.39994    -0.176277 
H -6.74065  -1.07731   -1.52418     0.1988    -0.00913657 -0.363142 
H -7.95219   0.161223  -1.21284     0.680249   0.0814441   0.631543 
H -6.07584   1.22807    2.01643    -0.0382928 -1.02315    -1.24115  
H -7.50992   0.514871   1.15019    -1.23845    1.20975     0.990439 
H -6.55957  -0.525763   1.98489     0.959577  -0.722002    0.469751 
H -4.31005   1.71549   -1.21748    -0.293      0.00282803  0.0141517
H -2.00252   1.34301   -1.50479     0.32005    0.399978   -0.264561 
H -0.286143 -1.4781    -0.144706    1.67134   -0.892809    0.540164 
H  0.145459  1.58888   -0.188457    0.304427  -0.411715   -0.353108 
H  2.14113  -0.513174   2.23477     0.447583   0.572741   -0.53469  
H  4.63398  -0.257587   2.15515     0.112305  -0.197288    0.300651 
H  4.46386   0.645876  -1.99706     0.186029   0.349628   -0.470556 
H  2.01883   0.735114  -1.81833    -0.418919   0.273616   -0.949225 
H -2.26724  -2.34502    0.451361   -0.307727  -0.4028      0.131706 
H -4.72677  -2.24402    0.316061   -0.696479  -0.795889    0.74273  
36
Energy=-230.601594897 Properties=species:S:1:pos:R:3:forces:R:3
C  3.26198   -0.830607 -3.84514    0.554211   0.0280537  0.557219 
N  1.78572   -0.767423 -3.86537    3.47267   -0.230271  -2.80442  
C  1.40079   -1.76743  -4.84329   -2.06343   -0.11895    0.404434 
C  1.06929   -0.617467 -2.71883   -1.34481    0.382446   3.36835  
C  0.388873   0.607536 -2.43911    0.736552  -0.974136  -1.21838  
C -0.433901   0.814087 -1.36898   -0.709868   0.0313361  0.767695 
C -0.748381  -0.199772 -0.470059   1.75141   -1.60548   -0.442635 
C -1.59019   -0.345975  0.693771  -1.63055    2.9362     0.493329 
C -1.99387    0.757148  1.36236   -1.22905    3.26223    0.616431 
C -3.09745    1.38922   2.32875    0.848958  -4.62023    0.484604 
C -2.89484    1.87712   3.64179    0.822813   0.830261  -0.89539  
C -3.83866    1.67541   4.6215    -1.0116    -0.847528  -0.627849 
C -5.03461    0.950302  4.33334    1.90801    0.98823   -0.823722 
N -5.93045    0.653869  5.34883   -0.260262  -0.0240046  1.44125  
O -5.55117    0.682656  6.51756   -0.0368314  0.0495462 -0.669885 
O -7.06315    0.389509  5.01703   -0.718765  -0.265043  -0.0342474
C -5.31314    0.58647   3.00436   -0.281651   0.798325   1.44163  
C -4.33612    0.756371  2.08788    0.628162   0.815254  -0.480094 
C  0.0146701 -1.36995  -0.659662   0.208095  -0.192136  -0.234514 
C  0.957498  -1.57838  -1.65828   -0.966361   1.90059   -0.520924 
H  3.64686   -1.55154  -4.60113   -0.392595   0.790766   0.299482 
H  3.55531   -1.2578   -2.89438    0.391961  -0.0459353  0.540862 
H  3.82073    0.124399 -3.95164   -0.735839  -0.302655  -0.0690494
H  1.89413   -2.77867  -4.9794    -0.19315    1.25629    0.63773  
H  0.389677  -1.86612  -4.51089   -1.26587   -1.34715   -0.0725062
H  1.22796   -1.29612  -5.79744    0.795398   0.192775  -0.70898  
H  0.490064   1.42551  -3.13544    0.164468  -0.0569224 -0.166387 
H -0.886799   1.77187  -1.25655   -0.265744   0.568083   0.0622094
H -1.95711   -1.32661   0.842354  -0.284172  -0.587778   0.564042 
H -1.63175    1.74566   1.0656     1.10876   -0.452521  -0.772756 
H -2.0164     2.52602   3.83655   -0.487886  -0.790662   0.0334248
H -3.67009    1.96568   5.6358     0.0747566  0.216867   0.288585 
H -6.28862    0.234757  2.76643   -0.357379  -0.505201  -0.120733 
H -4.51537    0.475699  1.08844   -0.182994  -0.526984  -0.949353 
H -0.192736  -2.13123   0.0784515  0.489065  -0.353081  -0.080355 
H  1.63635   -2.36904  -1.5573     0.463517  -1.20058   -0.3091   
36
Energy=-232.614521256 Properties=species:S:1:pos:R:3:forces:R:3
C  3.81469  -3.91106   3.407     -0.0960411 -1.21368   -0.828261  
N  4.0137   -2.50659   3.13585    1.2318    -2.08967    1.67546   
C  4.20019  -2.01346   4.47253    0.361531   2.81398   -0.00467178
C  3.20215  -1.84024   2.28425   -1.29494    0.69393   -0.887215  
C  3.45011  -1.84726   0.905534  -0.139485   0.692441  -0.742215  
C  2.67519  -1.03744   0.0691344  0.0874214 -0.460057   0.0472191 
C  1.59757  -0.277704  0.510893  -0.22125   -0.329652   1.53607   
C  0.650224  0.452853 -0.282517   0.806759   0.413292  -0.637074  
C  0.788573  0.872231 -1.56428    0.813312  -1.52092    0.89522   
C -0.172034  1.58604  -2.29728   -1.73221    0.515544  -0.967802  
C -1.55814   1.65301  -1.97471    1.20498    0.359288  -0.927206  
C -2.39695   2.27501  -2.85542   -0.237078   0.489372  -0.290059  
C -1.89569   2.90113  -4.01749   -0.460653  -0.169253   0.952777  
N -2.77821   3.68441  -4.77749   -0.0739652  0.201583  -1.04185   
O -3.89985   3.89676  -4.37395   -0.371203  -0.0131494  0.326544  
O -2.3582    4.11648  -5.84096   -0.0147219  0.105522  -0.0361431 
C -0.554346  2.83988  -4.38234   -0.507835  -0.178623  -0.595136  
C  0.24038   2.13287  -3.5306     0.32742   -0.222027   0.664812  
C  1.35264  -0.334031  1.91889   -0.461592   0.525312  -0.367681  
C  2.0948   -1.10557   2.77266    0.0748562  0.0838816 -0.697581  
H  3.33752  -3.94487   4.4176     0.163353  -1.10893   -1.032     
H  4.82127  -4.39348   3.38946   -0.852578  -0.0236928  0.238639  
H  3.14144  -4.40152   2.68411    0.419714   0.122087   0.0467393 
H  3.51447  -1.17513   4.55677   -0.0427551  0.220569   0.828152  
H  4.07226  -2.72899   5.27099    0.0200331  0.263323   0.152286  
H  5.18048  -1.55125   4.56649    0.457459  -0.143645   0.0287568 
H  4.26667  -2.37968   0.382509  -0.5058     0.158113   0.959861  
H  2.89354  -1.03268  -0.98103    0.116165  -0.0682135 -0.295662  
H -0.194148  0.80293   0.255347  -0.60689    0.23602    0.443141  
H  1.63725   0.49704  -2.1366     0.0373375  0.370316   0.197252  
H -1.96233   1.21294  -1.10868   -0.173913  -0.461016   0.78271   
H -3.46717   2.30187  -2.64353    0.344352   0.157196  -0.227701  
H -0.273613  3.24207  -5.37431    0.0665389 -0.19873    0.958126  
H  1.27192   1.97126  -3.70119    0.851406   0.135886  -0.600401  
H  0.55809   0.29755   2.34842    0.241366  -0.495803  -0.35351   
H  1.77602  -1.19394   3.80649    0.167103   0.1394    -0.201594  
36
Energy=-227.043090787 Properties=species:S:1:pos:R:3:forces:R:3
C  3.56057    5.0269    -1.30077   1.4238    -1.35362    0.868034 
N  2.85484    4.11664   -2.17276   0.298005   2.64687   -1.67643  
C  1.71009    4.88845   -2.58444  -0.455733   0.799385   0.703453 
C  2.63748    2.82483   -1.83832  -0.140155  -1.78541    0.939208 
C  3.59638    1.84209   -2.11603  -0.402717  -0.83996   -0.484578 
C  3.28349    0.498993  -1.88356   0.0974353 -0.877616   1.12875  
C  2.09461    0.0718101 -1.30246  -2.86019    3.06807    2.89293  
C  1.18686   -0.776966   0.160464  2.08291   -2.86114   -1.18197  
C  0.390596  -1.1365     1.19711   0.654516   3.88395   -3.19198  
C -0.0525324 -2.45048    1.47048  -0.582004  -2.84694    0.892726 
C -0.726754  -3.39442    0.643305  0.954493   1.25312    1.38725  
C -1.07876   -4.59621    1.18914   0.0992742 -0.95273    0.72673  
C -0.718708  -4.92569    2.51409   0.351361   0.723331  -1.25241  
N -0.925265  -6.24106    2.95836  -1.18918   -1.57281    0.813269 
O -0.168141  -7.12445    2.62308   0.226364   0.324535  -0.210771 
O -1.90268   -6.43249    3.66692   0.276285   0.187279  -0.0743731
C -0.0815655 -4.02614    3.36316  -0.889205  -0.827314   0.320582 
C  0.172576  -2.80354    2.81765   0.102755   0.590968  -0.725715 
C  1.16219    1.11176   -0.994675 -0.504051   0.193834  -0.650831 
C  1.42598    2.43693   -1.21679   0.447502   0.184866  -0.464807 
H  4.52022    4.49415   -1.08771  -0.541283   0.67129    0.427316 
H  2.93455    5.16874   -0.387415  0.703624   0.187625  -0.152557 
H  3.79457    6.00159   -1.76079  -0.096085  -0.611411   0.124002 
H  2.1198     5.89439   -2.60272  -0.57401    0.27965   -0.878567 
H  1.18385    4.64401   -3.49505   0.301601  -0.455561  -0.206081 
H  0.99813    4.9182    -1.76246  -0.661161   0.107622   0.0664874
H  4.5855     1.99663   -2.58675  -0.929737   0.396423   0.291683 
H  4.01748   -0.244772  -2.12568   0.401096  -0.212612  -0.001917 
H  1.72648   -1.54799   -0.328566 -0.227868  -2.07434    0.436691 
H -0.19086   -0.357025   1.68995   0.190305   0.0297998  0.32353  
H -0.994244  -3.18836   -0.353201 -0.0981229  0.396321  -0.876806 
H -1.62993   -5.3162     0.581836  0.252965   0.121258   0.294631 
H  0.0416394 -4.32009    4.42287   0.24545    0.443783  -0.837558 
H  0.616956  -2.00977    3.35779   0.417724   0.358978   0.883884 
H  0.171117   0.839804  -0.596537  0.498825   0.515673  -0.396871 
H  0.72398    3.17764   -0.846966  0.125204  -0.0931771 -0.256936 
36
Energy=-231.788842134 Properties=species:S:1:pos:R:3:forces:R:3
C  6.0032    -1.57645    2.55993  -0.16674     1.31404    1.42835   
N  4.76171   -2.3101     2.47806   2.89599    -0.800107   0.712541  
C  5.25768   -3.59984    2.08243  -1.72843    -1.44421    0.299909  
C  3.69848   -1.80006    1.81679  -1.28811     1.00014   -1.16625   
C  2.79673   -0.944344   2.46254  -1.1049     -0.183544   0.0685055 
C  1.63554   -0.546028   1.79257   0.556584    0.241135   0.191007  
C  1.35284   -0.87771    0.472084  1.70959     2.22944   -1.04826   
C  0.559405   0.0568638 -0.44872  -1.11717    -1.90373    1.57558   
C -0.0547257  1.26376   -0.384159  3.61753    -1.28626    0.715559  
C -0.976488   1.77453   -1.3308   -1.89011     0.994739  -1.79752   
C -0.856579   2.03782   -2.72584  -0.439      -0.283929   1.95419   
C -1.93026    2.57689   -3.37604  -0.962353    0.349191  -0.201926  
C -3.15148    2.79781   -2.70262   1.0706     -0.280877  -0.366892  
N -4.26626    3.18314   -3.46351  -1.37271     0.110413  -0.410492  
O -4.17605    4.0843    -4.26711   0.391345    0.129944  -0.199963  
O -5.30259    2.56586   -3.26597   0.225863    0.0902728  0.165477  
C -3.30494    2.57705   -1.33742  -0.505307    0.700304  -0.571515  
C -2.18786    2.12726   -0.699654  0.724814   -0.358177   0.00393564
C  2.32156   -1.71661   -0.163096 -1.20318     0.145666  -0.594879  
C  3.46532   -2.13688    0.461543 -0.438653    0.132533   0.520254  
H  6.65375   -2.19396    3.22747  -0.271651    0.976256  -0.331101  
H  5.75268   -0.582425   3.00196   0.663213   -0.531784  -0.226853  
H  6.51527   -1.44778    1.59162  -0.210145    0.0498577  0.141813  
H  4.38122   -4.16882    1.78545   0.00390125 -0.450035  -0.506784  
H  6.03212   -3.61833    1.33024   0.122579    0.0841702 -0.415848  
H  5.61295   -4.12272    2.96775   0.350555    0.0761558  0.213797  
H  2.85445   -0.589282   3.50867   0.50766    -0.571081  -0.771405  
H  0.941111   0.0878706  2.30879  -0.145491    0.281317   0.152908  
H  0.129834  -0.674006  -1.08599  -0.572694   -0.0933378 -1.50653   
H  0.393118   2.03269    0.245728 -0.352625   -0.188995   0.405362  
H  0.0326548  1.86839   -3.26211   0.887145   -0.291066  -0.276071  
H -1.84353    2.82111   -4.43615  -0.23215    -0.0725898  0.342851  
H -4.25255    2.9034    -0.868274  0.783027   -0.577389  -0.144517  
H -2.14733    1.95276    0.343036 -0.460542    0.0185     0.939704  
H  2.12768   -2.07585   -1.18684   0.165879    0.510433   0.400925  
H  4.21182   -2.66885   -0.119812 -0.214314   -0.117395   0.304138  
36
Energy=-228.038028829 Properties=species:S:1:pos:R:3:forces:R:3
C -0.326114  -1.45574   -5.55099  -0.664109   1.98603     0.0451227
N  0.688939  -1.81985   -4.59006   0.2233    -2.18203    -2.47163  
C  0.458948  -3.22671   -4.38361  -0.842483  -0.723427    0.632848 
C  0.952306  -1.05932   -3.50374   0.174372   1.31213     1.50134  
C  1.84116    0.020458  -3.58392   0.292517   0.0947408   0.7085   
C  2.19678    0.699332  -2.41408  -0.0811809  0.809378    1.23564  
C  1.65005    0.425657  -1.16516  -2.631     -3.79968     3.02075  
C  1.15636    0.479195   0.563423  3.78526    3.45382    -1.8542   
C  1.40516   -0.0129106  1.80192   0.786204  -1.11657    -3.10584  
C  1.63861    0.768974   2.94607  -0.157007   1.29408     1.89029  
C  2.29525    2.03204    3.0036   -0.831255  -1.37101     0.389482 
C  2.49916    2.59876    4.22973  -0.251619   0.265414    0.714775 
C  2.00668    1.98766    5.40349   0.103868   0.696492   -0.93486  
N  2.07373    2.71102    6.60443   0.432273  -0.153946    1.19894  
O  2.03927    3.92116    6.58481   0.0142729  0.353991   -0.332295 
O  2.17898    2.06263    7.63523  -0.161644  -0.0615105  -0.0013665
C  1.38134    0.744697   5.39535   0.758453   0.0467168   0.645773 
C  1.27636    0.163097   4.16749  -0.0475124 -0.0871577  -0.622536 
C  0.714224  -0.655565  -1.13666  -0.118742  -0.543688   -0.89618  
C  0.347938  -1.35196   -2.25731   0.0283742  0.319942   -0.480403 
H -0.968598  -0.723445  -5.00225  -0.203041  -0.337118   -0.867418 
H -0.877039  -2.38428   -5.83477  -0.202826   1.88552    -0.376682 
H  0.0813251 -0.961687  -6.44893  -0.0629911 -0.152208    0.272769 
H -0.222019  -3.45365   -5.19902   0.851712  -1.71085     0.362743 
H  1.29324   -3.91103   -4.34432   0.529634   0.285747   -0.0179306
H -0.152906  -3.36469   -3.49478   0.0885832 -0.498193    0.380507 
H  2.37774    0.370593  -4.48575  -0.723495  -0.643393    0.460313 
H  2.89873    1.50712   -2.48675   0.29479    0.278471   -0.107226 
H  0.937684   1.5141     0.486127 -0.77349    1.00067     0.68204  
H  1.65883   -1.06943    1.89123  -0.0790245  0.0709293   0.0858649
H  2.65884    2.52343    2.14723   0.234676   0.24257    -0.895139 
H  3.03476    3.54732    4.29582  -0.270332  -0.296287    0.168048 
H  1.14852    0.281124   6.37283  -0.127286   0.272975   -0.91865  
H  0.858481  -0.796898   4.01556  -0.477058  -0.84341     0.400509 
H  0.294108  -0.972849  -0.16839  -0.192236  -0.139362   -0.874989 
H -0.456346  -2.07691   -2.18128   0.300049  -0.00977333 -0.0389131
36
Energy=-225.433325406 Properties=species:S:1:pos:R:3:forces:R:3
C  0.502314 -5.29384   -2.32502  -2.17852    0.994177  -0.204234  
N  1.53095  -4.2962    -2.50699   0.870811  -3.12164   -1.09615   
C  2.70154  -4.97286   -2.0127    0.842735   0.64275    1.50846   
C  1.34009  -2.99893   -2.17755  -0.416565   1.72154    0.816368  
C  0.745376 -2.11027   -3.08253   0.425735   0.84631   -0.0276564 
C  0.688655 -0.749527  -2.76468  -0.824871   0.982584   0.755239  
C  1.11197  -0.221313  -1.55002   1.70803   -2.25953    4.18358   
C  0.955094  0.692003   0.131572 -1.58896    4.25654   -1.96074   
C  1.23054   1.16919    1.37026   1.798     -3.64159    0.894344  
C  1.29288   2.40615    2.17558  -2.69522    1.7453    -2.14335   
C  0.858582  2.79768    3.47478   0.509199  -0.682676  -1.94949   
C  0.602599  4.12072    3.69882   0.328284   1.08719   -0.0920509 
C  0.833618  5.08565    2.69421   0.504075  -1.10051    0.429017  
N  0.748469  6.44596    3.02997  -1.17025    1.60744    0.657276  
O  1.75207   7.10798    3.17326   0.255404  -0.371679  -0.254183  
O -0.376867  6.89696    3.18569   0.150073  -0.155715   0.00359907
C  1.23457   4.74501    1.40608  -0.302382   0.96741    0.333775  
C  1.39154   3.40902    1.18831   0.442755   0.1884     0.274137  
C  1.67224  -1.17038   -0.638428  0.847969  -0.561475  -0.0037192 
C  1.75576  -2.50864   -0.916067 -0.300956  -0.398101  -0.639615  
H -0.342551 -4.72563   -1.86297   0.0370771 -0.892353  -0.224587  
H  0.908915 -6.08529   -1.65083  -1.7229     0.290504  -0.582279  
H  0.150537 -5.73894   -3.27081   0.193935   0.101436   0.280294  
H  2.25616  -5.78001   -1.43802   1.80925   -0.540651   0.230279  
H  3.43873  -5.32953   -2.71642  -0.157818   0.0562443 -0.524342  
H  3.19813  -4.3667    -1.25813   0.624176   0.258537  -0.250905  
H  0.36591  -2.35031   -4.09356   0.49277   -0.31016    0.879024  
H  0.254417 -0.0769009 -3.47852  -0.255567   0.176586  -0.312574  
H  0.442838  1.3379    -0.535686 -1.12764    1.62517    0.414443  
H  1.78148   0.525017   2.05589   0.198846  -1.30577   -0.137101  
H  0.693598  2.10714    4.25129  -0.158568  -0.803127   0.570797  
H  0.232079  4.43358    4.67648   0.19812    0.024664  -0.358513  
H  1.26135   5.55009    0.647343  0.268583  -0.812415   0.429437  
H  1.65576   3.00299    0.247765  0.146349   0.329389  -0.936541  
H  2.09192  -0.811331   0.315332  0.207664  -0.982014  -0.723731  
H  2.07921  -3.18501   -0.131137  0.0403943  0.0372327 -0.238308  
36
Energy=-231.23054428 Properties=species:S:1:pos:R:3:forces:R:3
C  5.14926    -4.41658   0.148275    0.162557  -1.20516   -1.43061   
N  5.12024    -2.97278   0.168611    2.15945   -2.05926    0.891609  
C  5.90612    -2.72008   1.34481     0.12546    2.9761     0.494214  
C  3.95885    -2.30261  -0.00434396 -1.82943    0.710111  -0.143205  
C  3.48988    -2.00234  -1.28977    -0.468728   0.563966  -0.0528915 
C  2.36013    -1.19021  -1.43109    -0.885438   0.409558   0.066597  
C  1.60505    -0.723491 -0.360736    0.305028   1.25234    3.57038   
C  0.483961    0.244775  0.10903     0.457257  -0.308291  -3.50233   
C  0.265848    1.54006  -0.226505    1.91689   -1.61988   -0.404668  
C -0.976007    2.19452  -0.230199   -2.15137    0.681127   0.134088  
C -2.23132     1.52735  -0.135903    1.0801     1.3491    -0.206969  
C -3.3687      2.26312  -0.312457   -0.660246   0.776717   0.0037799 
C -3.30717     3.66012  -0.508114    0.499949  -1.18819    0.115682  
N -4.50782     4.38732  -0.50855    -1.51035    1.02534    0.456804  
O -5.20083     4.43391  -1.5003      0.151457  -0.256448  -0.226217  
O -4.79683     4.9539    0.535239    0.290043  -0.176949  -0.252321  
C -2.10347     4.34738  -0.629917   -0.961548   0.181179  -0.46652   
C -0.987506    3.57034  -0.541948    0.6686    -0.766119   0.402293  
C  2.09456    -1.0901    0.932169    0.0152695 -0.162146   0.00424055
C  3.2025     -1.87413   1.11317    -0.101606  -0.116647  -0.487942  
H  5.87389    -4.70271   0.950267   -0.710079  -0.835038  -1.57896   
H  5.49456    -4.71448  -0.870672   -0.245999  -0.377627   0.738821  
H  4.1744     -4.88038   0.373951    0.182947   0.125148  -0.212521  
H  5.46852    -1.8331    1.79411     0.209992   0.236743   0.711029  
H  5.99707    -3.5335    2.04906    -0.202412   0.361921   0.515537  
H  6.90171    -2.39304   1.0528      0.396182  -0.255543  -0.188669  
H  3.96629    -2.27799  -2.24938    -0.0268773 -0.0881482  1.08101   
H  2.02793    -0.946737 -2.42149    -0.0534246  0.0916389 -0.379311  
H -0.334072   -0.298171  0.510088   -0.434401  -0.423498   0.515117  
H  1.09117     2.10073  -0.665893   -0.0726741 -0.1188     0.102937  
H -2.31374     0.491112  0.0267111   0.0882037 -0.882315   0.144926  
H -4.3376      1.76181  -0.282163    0.238102   0.320816   0.0170635 
H -2.14919     5.41554  -0.915418    0.383233  -0.803927   0.438373  
H -0.00679003  3.95106  -0.653958    0.630715   0.8125    -0.187225  
H  1.58553    -0.696906  1.82715     0.177526  -0.406671  -0.474703  
H  3.44403    -2.21231   2.11592     0.175622   0.176357  -0.209443  
36
Energy=-232.437131167 Properties=species:S:1:pos:R:3:forces:R:3
C  4.30819    0.431179   4.93211  -0.0695284  1.93109   -1.28399  
N  3.05361   -0.152585   4.51722   0.457813   0.102025   3.54734  
C  3.12066   -1.42961    5.17628  -0.285562  -1.45391   -1.57783  
C  2.61269   -0.0793539  3.24125  -0.208096   0.154738  -1.71781  
C  1.88001    1.02981    2.79929  -0.636067   0.0545834 -0.684169 
C  1.32187    1.01153    1.5171    0.157484   0.156267  -0.144129 
C  1.52222   -0.0157591  0.601586  0.851283  -1.87152    0.790909 
C  1.06149   -0.2186    -0.754701 -1.12598    1.32771    0.0568708
C -0.060097   0.297416  -1.3148    1.55399    0.629209   1.86128  
C -0.362147   0.269333  -2.68602  -0.495199   0.0704602 -2.4311   
C  0.576429   0.26678   -3.75788  -1.54295   -0.0391238  0.985757 
C  0.0979616  0.335619  -5.03557  -0.677556  -0.169288  -0.855848 
C -1.29045    0.333264  -5.2925    1.07546    0.0746384  0.817796 
N -1.72463    0.229496  -6.62335  -0.480055  -0.625874  -1.78635  
O -1.91944    1.22131   -7.28996   0.0803075  0.253575   0.254043 
O -1.88712   -0.904349  -7.05      0.0807077  0.288319   0.310982 
C -2.24056    0.360109  -4.27633  -0.0493257  0.484491  -1.02132  
C -1.72953    0.384726  -3.01333   0.622674  -0.180681   0.70651  
C  2.31256   -1.10797    1.07915  -0.192086  -0.0310883 -0.547354 
C  2.86743   -1.13319    2.33074  -0.234892   0.460547  -0.0143636
H  4.37151    1.37154    4.33056   0.581006  -0.486507   0.552491 
H  5.11813   -0.295372   4.6824    0.0701914  0.889149   0.131972 
H  4.3463     0.69552    6.00218  -0.1794    -0.305777  -0.469075 
H  4.13024   -1.75283    4.9388    0.426651  -1.02451    0.738922 
H  2.91792   -1.4653     6.23624   0.0135082  0.524623   0.113275 
H  2.49352   -2.16169    4.67211  -0.576424  -0.0446383  0.162003 
H  1.61343    1.9256     3.39115   0.560387  -0.925064  -0.0281675
H  0.741073   1.85639    1.20179  -0.182841   0.305402  -0.0564872
H  1.67092   -0.835087  -1.36572   0.442169  -0.521491  -0.292667 
H -0.680091   0.9554    -0.70551  -0.0782397 -0.386914  -0.0170447
H  1.61694    0.251132  -3.60254   0.874785  -0.0129163  0.354227 
H  0.80344    0.3738    -5.86733  -0.355344  -0.0605352  0.169531 
H -3.29984    0.492646  -4.56777   0.743347  -0.319953   0.558947 
H -2.33246    0.444415  -2.14603  -0.940909   0.0609747  0.427571 
H  2.45392   -1.98829    0.431258  0.0550402  0.615894   0.220583 
H  3.55438   -1.93559    2.58069  -0.336347   0.0760941  0.166692 
36
Energy=-231.48641243 Properties=species:S:1:pos:R:3:forces:R:3
C  3.07087    2.69283     4.86409   1.10279    -0.417335   0.788649 
N  2.76356    3.02336     3.4922    0.0560865   1.73142    2.07745  
C  1.87014    4.13525     3.67262   0.133227    1.22372   -1.98468  
C  2.40366    2.06115     2.61328  -0.575721   -1.65524   -1.05763  
C  3.37335    1.33066     1.91436  -0.186931   -0.369246  -0.677643 
C  2.96768    0.441439    0.914068 -0.33008    -0.590618  -0.403931 
C  1.63727    0.163184    0.620457 -2.99451     1.92603    0.135373 
C  0.767434  -0.554248   -0.385006  2.77558    -0.758994  -1.09641  
C  0.951669  -0.652263   -1.72455   2.87699     0.380396   2.48071  
C  0.663872  -1.77228    -2.56323  -1.9385     -1.25654   -1.84702  
C  1.30142   -3.01559    -2.84164  -0.947337    1.89206    0.276302 
C  0.731441  -3.84021    -3.76969  -0.663037   -0.358601  -0.575009 
C -0.495972  -3.50583    -4.38234   0.320582    0.0644393  0.658008 
N -1.14196   -4.45982    -5.18441   0.48862    -1.18339   -0.754403 
O -2.32975   -4.38583    -5.40733  -0.18704     0.399755   0.128191 
O -0.436395  -5.3599     -5.61578  -0.0989235  -0.114539  -0.0928706
C -1.13985   -2.29304    -4.15733  -0.0483225  -0.367854  -0.90113  
C -0.49794   -1.45338    -3.29719   0.222289   -0.159093   0.321832 
C  0.680334   0.898693    1.38787   0.00197624 -0.0927488  0.0618905
C  1.03668    1.78595     2.36806   0.450975   -0.184995  -0.0260384
H  2.54856    3.47131     5.47345   1.03848    -1.06317    0.160043 
H  4.1817     2.74123     4.96385  -0.728003   -0.122776   0.458175 
H  2.70092    1.70011     5.17075   0.227931    0.210179  -0.116023 
H  1.64404    4.49124     2.67149  -0.671768    0.153805  -0.254004 
H  0.978913   3.96838     4.25893  -0.43106    -0.200619   0.0593591
H  2.43413    4.95459     4.11308   0.102177    0.0751231  0.21259  
H  4.47124    1.42914     2.00786  -0.982335    0.270926   0.367116 
H  3.72228   -0.0914676   0.368971  0.310731   -0.137109  -0.20156  
H  0.0623018 -1.2108      0.058323 -0.47634    -0.454834   0.392548 
H  1.69418   -0.00216706 -2.18782   0.0487368   0.170292   0.169152 
H  2.20697   -3.30394    -2.39011   0.791451   -0.0728669  0.573745 
H  1.22655   -4.77896    -4.02389  -0.370512    0.252853   0.0343831
H -2.02427   -2.05851    -4.77973   0.538458   -0.0530699  0.780287 
H -0.851428  -0.484242   -3.06244  -0.727486    0.732869  -0.164572 
H -0.39151    0.780073    1.16031   0.607758   -0.0855905  0.253431 
H  0.258376   2.21533     2.99103   0.26306     0.215356  -0.236315 
36
Energy=-228.204992211 Properties=species:S:1:pos:R:3:forces:R:3
C  1.33049  -5.82741  -1.19607   -2.05496    0.0172118   0.665333 
N  1.85559  -4.60003  -1.74752    1.45623   -2.65295    -1.5105   
C  3.27838  -4.81385  -1.69282    1.06893    0.827654    1.24042  
C  1.36915  -3.38964  -1.39225   -0.884176   1.60453     0.657268 
C  0.25011  -2.84958  -2.03915    0.0702605  0.737832    0.0758328
C -0.142543 -1.54025  -1.74362   -0.450553   1.22444     0.719913 
C  0.461291 -0.753736 -0.768732   4.60685    0.818068    2.94669  
C  0.864574  0.559351  0.360222  -4.03558    0.59491    -3.60286  
C  1.60752   1.68583   0.4907     0.139772  -2.63934    -2.19902  
C  1.10912   2.93486   0.900178  -0.706462   1.90993     1.25994  
C -0.169226  3.49263   0.609421   1.55489   -0.336754    0.622455 
C -0.432568  4.76258   1.03842    0.0640949  0.754371    0.37294  
C  0.506607  5.47681   1.814     -0.731591  -0.57465    -0.529543 
N  0.106515  6.69965   2.37495    0.0832667  0.894433    0.802169 
O -0.57617   7.46934   1.73656   -0.330896  -0.0374816  -0.38714  
O  0.482329  6.92842   3.51533    0.123026  -0.0876564  -0.116381 
C  1.77419   4.9798    2.10087   -0.107598   0.862229   -0.187214 
C  2.03949   3.74895   1.57979   -0.0902053 -0.587973   -0.229721 
C  1.57197  -1.36037  -0.102398   0.276664  -0.948169   -0.353358 
C  1.99426  -2.63508  -0.370306  -0.423887  -0.330427   -0.144104 
H  0.797214 -5.50168  -0.268881   0.110336  -0.885407   -0.252566 
H  2.19327  -6.50274  -0.982148  -1.94414   -0.17892     0.1007   
H  0.606348 -6.32852  -1.86007    0.204353   0.155962    0.165923 
H  3.33621  -5.70961  -1.08096    1.88028    0.254589   -0.434282 
H  3.83492  -4.9099   -2.61311   -0.321915   0.0194156  -0.470361 
H  3.7479   -4.05202  -1.07428    0.45359    0.380194   -0.380673 
H -0.342199 -3.32399  -2.84408    0.778579  -0.0513501   0.738536 
H -0.985075 -1.13047  -2.26588   -0.309255   0.0960915  -0.265306 
H -0.11075   0.568982  0.776716  -0.685368   0.390003    1.10986  
H  2.60118   1.69818   0.0423184 -0.046239   0.0388933   0.115786 
H -0.89871   2.98134   0.0495439 -0.504492  -0.67155    -0.479428 
H -1.392     5.2202    0.791329   0.360972  -0.00472737  0.232017 
H  2.49141   5.65994   2.59844   -0.45439   -0.854435   -0.194148 
H  2.97434   3.26498   1.68524    0.978094   0.0188205   0.365239 
H  2.1416   -0.768992  0.632796  -0.116863  -0.813709   -0.182337 
H  2.76375  -3.07253   0.257984  -0.0116102  0.0559146  -0.27207  
36
Energy=-231.256058272 Properties=species:S:1:pos:R:3:forces:R:3
C  5.2831    -0.927588  -4.18286  -2.12249   -0.975866  -1.30289  
N  4.86207    0.115959  -3.2769    2.7445     1.21028   -1.44236  
C  6.10322    0.532016  -2.67574   0.944203  -0.598684   0.80503  
C  3.79241   -0.0368223 -2.46428  -1.62154   -0.559034   1.06346  
C  2.50242    0.275988  -2.91205  -0.571325   0.182639   0.520908 
C  1.43813    0.238583  -2.00555  -0.46865   -0.265013   0.465717 
C  1.56168   -0.180676  -0.685476  2.13811    0.0795439  1.78159  
C  0.762363  -0.253646   0.57815  -2.38667    1.24468   -0.90579  
C -0.163632   0.632722   1.01953   1.50054    1.12373   -1.54978  
C -1.1826     0.679219   2.0379   -0.514222  -2.52229    1.88078  
C -0.961908   0.45356    3.42721  -0.779345  -0.0102104 -1.68699  
C -2.02328    0.066802   4.19537  -1.07768    0.304602   0.469096 
C -3.31974   -0.0340872  3.6452    1.26095    0.650314   0.126809 
N -4.40134   -0.237522   4.51636  -1.26189   -1.23189    0.888772 
O -4.68219    0.600891   5.34352   0.347687   0.257678  -0.0937824
O -5.00895   -1.29185    4.40129   0.0499676  0.243243  -0.194198 
C -3.5756     0.154332   2.29054  -0.538608  -0.619076   0.763842 
C -2.4802     0.447854   1.53499   1.03647    0.768974  -0.267987 
C  2.88817   -0.532544  -0.282676 -0.215801  -0.106688   0.119908 
C  3.95827   -0.498931  -1.13634  -0.531864   0.054205  -0.361835 
H  4.74753   -0.684878  -5.13387   0.341203  -0.886111   0.306215 
H  4.95397   -1.89734   -3.73846   0.267484   0.208793  -0.76995  
H  6.36712   -0.946456  -4.38521  -0.93582   -0.331081  -0.165661 
H  6.82761    0.113331  -3.36861   0.824115   1.32284    0.621902 
H  6.28496    1.57734   -2.47533  -0.491235   0.326059  -0.116412 
H  6.26635   -0.0360435 -1.76244   0.341946   0.234984   0.509569 
H  2.22064    0.636933  -3.91908   0.775047  -0.389561   0.651276 
H  0.460311   0.50618   -2.35598  -0.326217   0.134393  -0.15956  
H  0.816133  -1.18896    1.07525   0.250333  -0.639235   0.394275 
H -0.24776    1.58677    0.498683  0.301623  -0.0591958 -0.63972  
H -0.0125809  0.537169   3.8731    0.944692   0.0820175  0.158526 
H -1.86488   -0.147974   5.25356  -0.23735    0.115879  -0.312708 
H -4.59402   -0.0758334  1.92392   0.864984   0.442436   0.022691 
H -2.51893    0.579228   0.485926 -0.511109  -0.0577733 -0.915957 
H  3.07186   -0.807108   0.768788 -0.170116  -0.0347493 -0.632797 
H  4.90975   -0.895171  -0.795902 -0.171928   0.299164  -0.031985 
36
Energy=-233.871680505 Properties=species:S:1:pos:R:3:forces:R:3
C  4.03996    4.17803  -2.89239    0.270012  -0.289143    -0.137322  
N  4.41517    3.21635  -1.86635   -0.0514449  0.698682    -0.121471  
C  5.61695    3.56468  -1.13242   -0.245928  -0.414674     0.363476  
C  3.48522    2.38533  -1.28975    0.216333  -0.0989901    0.00837131
C  2.55227    1.66405  -2.0597     0.0374637 -0.10774      1.12418   
C  1.7195     0.738012 -1.45213    0.341428  -0.0635245   -0.5821    
C  1.78233    0.447927 -0.0871184  0.834565   0.662988     0.0996741 
C  0.967424  -0.517662  0.565522  -0.30269   -0.162591     0.818503  
C -0.0632416 -1.24031   0.0834513  0.0151105  0.237559    -0.743812  
C -0.880883  -2.1462    0.833224  -0.606798  -0.0666666    0.14108   
C -0.624489  -2.53837   2.15303    0.515392   0.254607     0.219865  
C -1.46195   -3.3944    2.83551    0.148425   0.162039    -0.497117  
C -2.59669   -3.89114   2.19603    0.562809   0.0469793   -0.314772  
N -3.41114   -4.82932   2.87526   -0.394486   0.259576    -0.753524  
O -3.17492   -5.07023   4.03486    0.0332433 -0.229317     0.493533  
O -4.31976   -5.31325   2.22274   -0.181172  -0.299633     0.242404  
C -2.87015   -3.52588   0.867741  -1.0044    -0.278805     0.505952  
C -2.06961   -2.63245   0.240985   0.823034   0.668614    -0.657437  
C  2.73973    1.18079   0.664383  -0.541434  -0.155874     0.0234563 
C  3.54858    2.12855   0.0857178 -0.687233  -0.451816     0.231776  
H  4.33244    5.18986  -2.58661    0.129212  -0.165381    -0.0759052 
H  2.97036    4.20752  -3.05915   -0.2318    -0.225972     0.0847344 
H  4.5202     3.92369  -3.84947    0.0199462  0.173843     0.193713  
H  5.60282    4.6033   -0.752601  -0.0107334 -0.396348    -0.0697883 
H  5.70714    2.84501  -0.30102    0.27245    0.540092    -0.379665  
H  6.49128    3.41973  -1.76337    0.0321749  0.185938    -0.236562  
H  2.54407    1.81812  -3.10773   -0.178638   0.0522457   -0.665047  
H  1.07884    0.124939 -2.07338   -0.0710116  0.227167    -0.0191065 
H  1.16203   -0.60554   1.6353     0.124133  -0.0190042   -0.2079    
H -0.351689  -1.12533  -0.969631   0.140704  -0.0755852    0.428988  
H  0.267522  -2.1338    2.63964   -0.369121  -0.337592    -0.067953  
H -1.22885   -3.72016   3.82978   -0.0409457 -1.32877e-05  0.256466  
H -3.7787    -3.86967   0.371038   0.295272  -0.0806934    0.319996  
H -2.32151   -2.26101  -0.751434   0.046728  -0.254125     0.174176  
H  2.80669    1.03731   1.74304   -0.068372  -0.080571    -0.297383  
H  4.17355    2.70414   0.738518   0.12777    0.0837288    0.0965187 
36
Energy=-233.531446801 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69914  -0.520965 -1.82362   -0.177157  -0.00704427  0.155439 
N  5.45098  -1.20754  -2.12209    0.485064  -0.17738    -0.366286 
C  5.58579  -2.51666  -2.73419    0.818971  -0.083606    0.379451 
C  4.2874   -0.908165 -1.4555    -0.137821   0.0386585  -0.257406 
C  3.86253   0.420111 -1.25893   -0.607966  -0.893931    0.371777 
C  2.62092   0.675732 -0.699237   0.235033   0.269837   -0.502054 
C  1.72999  -0.339723 -0.343627   0.873516  -0.741364   -0.373162 
C  0.43828  -0.116721  0.207873  -1.0368    -0.197143    0.494483 
C -0.135131  1.03206   0.618226   0.903432   0.548919   -0.695244 
C -1.4419    1.20866   1.18137   -0.634693  -0.326644    1.02015  
C -2.58355   0.508682  0.771354   0.39909   -0.419766   -0.462655 
C -3.79601   0.651734  1.41117    0.285079   0.460003   -0.0270974
C -3.89536   1.52129   2.49623    0.502157   0.279646   -0.679357 
N -5.15891   1.7305    3.10008    0.372782  -0.0349012   0.730244 
O -6.15211   1.58813   2.42794   -0.379826  -0.0680203  -0.186106 
O -5.14104   2.01724   4.28458   -0.278291   0.165165   -0.0052358
C -2.76977   2.2469    2.9194    -0.845712  -0.209444    0.977528 
C -1.57512   2.03991   2.31782    1.13394    0.0221675  -0.843241 
C  2.17823  -1.66991  -0.563052  -0.246323   0.362902    0.453948 
C  3.42011  -1.94305  -1.0831    -0.643561   0.414762    0.409669 
H  6.8142   -0.406051 -0.738994   0.107235  -0.127143   -0.0320887
H  6.72907   0.47803  -2.24057   -0.0820186  0.269421   -0.277811 
H  7.55478  -1.07932  -2.23282   -0.381796   0.243035    0.233582 
H  5.20288  -2.58229  -3.76969    0.140738   0.273981    0.487282 
H  6.66465  -2.74517  -2.70053   -0.482383  -0.231651   -0.43485  
H  5.09198  -3.26297  -2.11554    0.152459  -0.23377    -0.349612 
H  4.49524   1.20147  -1.5926     0.325765   0.594202   -0.0608809
H  2.27252   1.69949  -0.64647    0.184053  -0.0142032   0.147706 
H -0.122093 -1.03295   0.399015  -0.0186359  0.112457   -0.140161 
H  0.422716  1.97288   0.523041  -0.0743862 -0.38273     0.121396 
H -2.48443  -0.172906 -0.0782043 -0.129279   0.256442    0.291932 
H -4.67098   0.142976  1.05815   -0.189433  -0.182077    0.0106019
H -2.82162   2.89494   3.79559   -0.230652  -0.1904     -0.309343 
H -0.672159  2.517     2.69645   -0.286381   0.0463976  -0.117186 
H  1.55098  -2.50941  -0.262438   0.056807   0.296315   -0.0855266
H  3.71831  -2.97132  -1.12557   -0.112999  -0.133095   -0.0798843
36
Energy=-232.449771601 Properties=species:S:1:pos:R:3:forces:R:3
C  6.56588   2.09824    1.53269  -0.70581     0.0842214  0.312149  
N  5.82179   1.58095    0.393766  1.17025     0.122195   0.0514802 
C  6.64057   1.13281   -0.71689  -0.256414    0.165862  -0.208279  
C  4.56164   1.05305    0.539437 -0.345831    0.0185606 -0.105503  
C  3.55982   1.71071    1.27923   0.192577   -1.18027   -0.592246  
C  2.26701   1.21203    1.29258  -0.765709    0.0183247 -0.381545  
C  1.88616   0.0830251  0.563422  1.82666     0.0513932 -2.80481   
C  0.585657 -0.469141   0.16906  -2.04718     0.478049   2.08206   
C -0.414158 -0.218629  -0.699557  2.13402     1.71831    0.698337  
C -1.79525  -0.606378  -0.576381 -1.2779     -1.47778   -0.572018  
C -2.72198  -0.266271   0.41706   1.21554     0.427385   0.200564  
C -4.00208  -0.777305   0.426344 -0.00930215 -0.361868  -0.568661  
C -4.38937  -1.66307   -0.578035  1.18352     0.449543   0.0284384 
N -5.68478  -2.23306   -0.531686 -0.442362   -0.968129   0.00546369
O -6.63853  -1.55881   -0.838712 -0.0385442   0.13912    0.088809  
O -5.72543  -3.40175   -0.188068 -0.174694    0.236223  -0.125893  
C -3.47553  -2.03271   -1.57844  -1.50757    -0.21198   -0.265835  
C -2.24629  -1.46682   -1.60422   1.11761     0.64414    0.141375  
C  2.91289  -0.55457   -0.183409 -0.0689688   0.0416438  0.585253  
C  4.20778  -0.0956699 -0.179651 -0.358071   -0.143148   0.392497  
H  6.23938   3.12091    1.75717  -0.059911   -0.115981   0.150514  
H  7.6308    2.1531     1.34385   0.0551734  -0.136916  -0.211061  
H  6.41572   1.45637    2.41404  -0.0256551   0.230205  -0.0581691 
H  6.72057   0.0321762 -0.790318  0.156298    0.486319  -0.0390743 
H  6.20171   1.55565   -1.63662   0.0916513  -0.449168   0.0914693 
H  7.63464   1.56445   -0.621589 -0.006023   -0.126941   0.00304184
H  3.81554   2.61034    1.77667  -0.00489571  0.483706   0.470248  
H  1.4915    1.78426    1.78592   0.0398747  -0.0469883  0.158816  
H  0.335132 -1.09104    1.02958  -0.685145   -0.499477  -0.131514  
H -0.235855  0.467416  -1.53798   0.114712   -0.270406   0.172245  
H -2.40135   0.434287   1.1933   -0.161341   -0.326663  -0.187973  
H -4.68565  -0.542179   1.21785  -0.167642    0.183787   0.112411  
H -3.77938  -2.68788   -2.39624  -0.04956     0.094278   0.388563  
H -1.56084  -1.66403   -2.42736  -0.181732   -0.137421   0.249481  
H  2.69318  -1.46856   -0.73561  -0.0795485   0.327574   0.0887372 
H  4.93958  -0.68927   -0.689707  0.121929    0.0522951 -0.21937   
36
Energy=-232.570232647 Properties=species:S:1:pos:R:3:forces:R:3
C  4.80984  -4.70347  -0.53603   -0.464931   0.105664  -0.149569 
N  4.78137  -3.25247  -0.646452   0.521466  -0.658232  -0.204962 
C  5.87509  -2.68436  -1.41168   -0.130466   0.317381   0.309692 
C  3.60922  -2.54415  -0.535915  -0.0866856  0.231258   0.135132 
C  2.68911  -2.78455   0.502875   0.0350144  0.740122  -1.12385  
C  1.58456  -1.96183   0.655513  -0.40572    0.673535   0.357771 
C  1.34796  -0.856299 -0.164963   2.91758    1.61862   -0.834343 
C  0.476584  0.330372 -0.0924351 -2.6997    -0.890113   1.44741  
C  0.43421   1.5744    0.42474    2.70803    0.502264   0.645397 
C -0.616883  2.53096   0.71594   -1.96125   -1.30408   -1.43043  
C -0.616204  3.92773   0.81819    1.21639   -0.370547  -0.0181545
C -1.78201   4.64946   0.95925   -0.0797818 -0.524109   0.167691 
C -3.00027   3.97349   1.00683    0.352898  -0.850519   0.292873 
N -4.20259   4.69102   1.21962    0.441562   0.679547  -0.0881449
O -5.1778    4.11254   1.63536   -0.259257  -0.192055  -0.0149485
O -4.134     5.88539   0.986527  -0.447512   0.1469     0.0494005
C -3.02894   2.57192   0.921321  -1.10652    0.400055  -0.234645 
C -1.87773   1.89023   0.716608   0.469042  -0.307443   0.0971379
C  2.29723  -0.629335 -1.19735   -0.216868  -0.419827   0.0435316
C  3.3785   -1.45543  -1.38641   -0.509329  -0.0747712 -0.0256638
H  3.78684  -5.09319  -0.469345   0.170209   0.0628494 -0.197581 
H  5.3224   -5.03913   0.356912   0.314481   0.0569886  0.330928 
H  5.32294  -5.14771  -1.40246   -0.287378   0.131242   0.15428  
H  5.65126  -2.58988  -2.49065    0.177241  -0.0424814  0.325275 
H  6.10416  -1.69888  -0.971636  -0.108687  -0.178824  -0.414229 
H  6.76347  -3.29761  -1.27658   -0.0674971 -0.101165  -0.0539018
H  2.89445  -3.57346   1.17937   -0.100292  -0.494636   0.457164 
H  0.943215 -2.10281   1.51636   -0.0759966 -0.131901  -0.0504968
H -0.482216 -0.115582 -0.360484  -0.607051   0.544235  -0.327038 
H  1.36255   2.03621   0.785741   0.362979  -0.498528  -0.277029 
H  0.348775  4.44049   0.773219  -0.360367  -0.0651176  0.0500183
H -1.76191   5.7143    1.0807    -0.0117048  0.226422  -0.100468 
H -3.97787   2.03362   0.910083   0.166135   0.380229   0.126899 
H -1.89149   0.814363  0.547403  -0.188593   0.384806   0.255882 
H  2.1454    0.187976 -1.90271    0.0207759 -0.131692   0.324869 
H  3.99127  -1.2717   -2.24595    0.301789   0.0339241 -0.0258918
36
Energy=-232.37903249 Properties=species:S:1:pos:R:3:forces:R:3
C  5.79494   2.62897   -2.76638    0.236254    0.111223   0.563766 
N  4.67015   2.92629   -1.89184    0.625567    0.398638   0.104715 
C  4.13988   4.27203   -2.00914   -0.261843   -0.279421  -0.850732 
C  3.87351   1.9267    -1.38779    0.0303483   0.0633405  0.263978 
C  4.41581   0.764955  -0.804923  -1.3255      0.367543  -0.0539848
C  3.58298  -0.156841  -0.191015  -0.382212   -0.530512   0.835613 
C  2.20229   0.026969  -0.0848076 -3.24202     2.48555   -1.97412  
C  0.957689 -0.629681   0.422043   2.45938    -2.26868    2.09013  
C -0.382644 -0.740047   0.331442   1.41568     2.17732   -0.655149 
C -1.24222  -1.54042    1.16227   -0.746716   -1.18674    0.229202 
C -1.34882  -1.54351    2.55871    0.766406    0.610209  -0.207693 
C -2.17917  -2.41895    3.22506   -0.0488222  -0.142044  -0.446171 
C -2.9339   -3.33363    2.49219    0.563922    0.0186612 -0.783418 
N -3.74084  -4.28597    3.16122    0.224804    0.395813   0.678933 
O -4.09364  -5.28393    2.57973   -0.189372   -0.195268  -0.208891 
O -3.99027  -4.01883    4.32397   -0.31617    -0.342935   0.130015 
C -2.83527  -3.36225    1.09148   -1.06986    -0.442496   0.369264 
C -2.06411  -2.4493     0.456081   0.673769    0.909025  -0.55679  
C  1.68247   1.21234   -0.670589   0.750706    0.34738   -0.728584 
C  2.4881    2.11959   -1.31495   -0.266109   -0.371885   0.131931 
H  6.28527   3.5591    -3.07825   -0.0656671  -0.206821   0.341326 
H  5.49209   2.12468   -3.67562   -0.289891   -0.255995  -0.288452 
H  6.5187    1.98024   -2.25001   -0.121987    0.301413  -0.155455 
H  4.85719   5.06266   -1.72004   -0.145778   -0.612645  -0.160614 
H  3.84473   4.37896   -3.06684    0.0578201   0.607331   0.119224 
H  3.22966   4.37402   -1.42206    0.330007    0.139182   0.208799 
H  5.46862   0.647811  -0.81105    0.568874   -0.32791    0.0433308
H  4.02676  -0.992464   0.335334   0.0719205  -0.182749  -0.213257 
H  1.44623  -1.25949    1.16682   -0.859124   -0.923925   0.62592  
H -0.930631 -0.0706838 -0.344626   0.144643   -0.47679   -0.139481 
H -0.753119 -0.8149     3.11586   -0.177221   -0.348883  -0.121628 
H -2.21657  -2.43889    4.29615   -0.118733    0.0638253  0.220279 
H -3.45478  -4.04067    0.502982   0.196354    0.0486327  0.386833 
H -2.05352  -2.39126   -0.631499   0.0638958  -0.181675   0.248514 
H  0.607302  1.39275   -0.665181   0.45501    -0.0282646  0.0309241
H  2.0056    2.93628   -1.81321   -0.00835297  0.260554  -0.0782769
36
Energy=-233.310449334 Properties=species:S:1:pos:R:3:forces:R:3
C -2.28136  -3.95254  -2.41533    0.0205876  -0.0378365   0.144329 
N -1.52582  -3.89583  -1.17263   -0.474511   -0.473827   -0.46828  
C -1.21476  -5.19599  -0.609476   0.617212    0.156975    0.10111  
C -0.746521 -2.80994  -0.854172  -0.106726   -0.0720226   0.165555 
C -1.22055  -1.48998  -0.982538   1.04562    -0.278912    0.466192 
C -0.452895 -0.429822 -0.527584  -0.457857    0.00846636  0.0603996
C  0.782085 -0.607343  0.100647  -0.109681   -1.14219    -0.476687 
C  1.653     0.437287  0.529675   0.853689    1.0228      0.943556 
C  1.79232   1.7009    0.0816131 -0.58747     0.366166   -2.52659  
C  2.72258   2.76759   0.400405   0.084556   -0.379165    2.15532  
C  3.42643   3.69943  -0.372709  -0.691471   -0.622309   -0.789233 
C  4.24797   4.6482    0.19721   -0.183267   -0.444563    0.282885 
C  4.38962   4.68255   1.58361   -0.307994   -0.775802    0.218065 
N  5.27779   5.6091    2.18225    0.161496    0.0128829  -0.798552 
O  5.38607   5.64483   3.38455   -0.00233702  0.0600763   0.370172 
O  5.90343   6.29733   1.39455    0.298448    0.417686    0.304626 
C  3.70682   3.75049   2.38209    0.200362    1.00404     0.730948 
C  2.85475   2.87157   1.80467   -0.194054   -0.567011   -0.178643 
C  1.23164  -1.94904   0.227982   0.113632    0.539712   -0.0277592
C  0.500996 -3.00992  -0.24954    0.35554     0.882032    0.0438066
H -1.59726  -4.0384   -3.26826   -0.0325594  -0.205918   -0.0510566
H -2.86574  -3.05631  -2.58267   -0.117671    0.204709    0.157435 
H -2.97537  -4.8067   -2.4058     0.342649    0.281078    0.0899426
H -1.04527  -5.96876  -1.38232    0.0144314   0.390672    0.321911 
H -0.31607  -5.06521   0.0170572 -0.631355   -0.663004   -0.310921 
H -2.01262  -5.5166    0.0569921 -0.286893   -0.0877328  -0.0920815
H -2.18808  -1.34397  -1.38841   -0.534732    0.290491   -0.279565 
H -0.8755    0.566832 -0.54602    0.0638454  -0.0127355  -0.213319 
H  2.31138   0.137644  1.34624    0.107671   -0.0172824  -0.162779 
H  1.21127   2.02678  -0.791076  -0.194043   -0.521592    0.0465251
H  3.29812   3.66019  -1.45813    0.163522    0.0555315   0.338162 
H  4.81438   5.32596  -0.410131   0.0170314   0.205829   -0.110909 
H  3.77166   3.79553   3.47027    0.217371    0.127511   -0.35509  
H  2.24156   2.20951   2.41458    0.322694    0.17135    -0.0729204
H  2.20923  -2.15358   0.665085  -0.259971    0.172217   -0.0660849
H  0.955192 -3.97915  -0.201158   0.172237   -0.0683233   0.0395329
36
Energy=-232.656030695 Properties=species:S:1:pos:R:3:forces:R:3
C  7.13691   0.0190261   0.22931   -0.204391    0.364065   0.325822  
N  6.03035   0.589897   -0.524346   1.02903     0.0678243 -0.0520492 
C  6.38814   1.13519    -1.82024   -0.284043    0.169261   0.0982879 
C  4.73592   0.180047   -0.313725  -0.291942    0.0962792  0.0930131 
C  4.19448   0.0591776   0.980764  -0.402774   -0.31396   -1.24716   
C  2.84918  -0.229105    1.14595   -0.690257    0.37928    0.11217   
C  1.97085  -0.374292    0.069466   1.05266     2.13767   -2.05136   
C  0.510601 -0.382192   -0.0176266 -1.46702    -1.5077     1.95164   
C -0.516232  0.476265    0.142215   1.45093     2.359      1.01868   
C -1.91715   0.304095    0.479766  -0.51224    -2.03996   -1.48375   
C -2.82777   1.04659     1.24193    1.20488     0.678068   0.00317564
C -4.14693   0.669369    1.37386    0.413431   -0.389211  -0.207952  
C -4.59189  -0.487321    0.735564   0.749906    0.0941612  0.290403  
N -5.92793  -0.910777    0.936977   0.143572   -0.563863  -0.617798  
O -6.68566  -0.178995    1.52762   -0.322229    0.144792   0.240858  
O -6.21597  -1.99803     0.467421  -0.34936     0.0214208  0.174649  
C -3.69653  -1.25884    -0.0231341 -1.24147    -0.299402  -0.413056  
C -2.42306  -0.832778   -0.192412   0.539895    0.0374524  0.0843259 
C  2.54002  -0.235991   -1.2249    -0.0536533  -0.447637   0.398845  
C  3.87838   0.0137272  -1.40863   -0.275541   -0.379076   0.273215  
H  8.07874   0.498412   -0.0639304 -0.334678    0.0719576  0.239099  
H  7.26354  -1.04026     0.0432873 -0.0831735  -0.486092  -0.108764  
H  6.97122   0.150876    1.30935    0.146633    0.0478306 -0.340095  
H  6.17539   0.448198   -2.66047    0.231445    0.326048   0.233122  
H  5.83522   2.08247    -1.93947    0.00408396 -0.38983   -0.255221  
H  7.4453    1.39202    -1.8188    -0.0166836  -0.112706  -0.0632599 
H  4.83138   0.240736    1.80754    0.210279   -0.0469505  0.632219  
H  2.43217  -0.221346    2.1451     0.0531085  -0.153984   0.0341918 
H  0.269607 -1.44384     0.052041  -0.67475    -0.212482  -0.119816  
H -0.314108  1.55523     0.162037   0.607469   -0.144589   0.0317287 
H -2.46128   1.95384     1.73051   -0.195892   -0.306085  -0.0653588 
H -4.82095   1.22355     1.99645   -0.166071    0.17453    0.0314275 
H -4.04172  -2.14008    -0.565927  -0.109017    0.258629   0.338294  
H -1.74339  -1.36323    -0.857982  -0.315534    0.0116836  0.256111  
H  1.91912  -0.385583   -2.10846    0.0493746   0.148293   0.305775  
H  4.24454   0.00657488 -2.41557    0.104016    0.205285  -0.141411  
36
Energy=-232.197410049 Properties=species:S:1:pos:R:3:forces:R:3
C  0.452138   4.73178   3.58925   -0.340288   -0.52519    0.216323 
N -0.135559   4.08279   2.42657    0.0633254   0.643157   0.472577 
C -0.786085   4.98509   1.4954    -0.0218621  -0.458639  -0.148991 
C  0.331765   2.87388   1.97047   -0.114145   -0.124687  -0.0490524
C  0.564692   1.78998   2.83902    0.0272653  -0.0362414 -1.40153  
C  0.909239   0.550305  2.32452   -0.222617   -1.02534   -0.173163 
C  1.00505    0.302628  0.953082   0.655717    2.31435   -3.77955  
C  1.36285   -0.768277 -0.0250945 -0.493424   -2.59004    2.90399  
C  1.89091   -1.06315  -1.2297     0.184119    2.61496   -1.58826  
C  2.12596   -2.28805  -1.9732    -0.370242   -1.49543    2.21312  
C  2.64997   -2.55682  -3.24387   -0.101189    1.40555    0.178922 
C  2.87107   -3.844    -3.68452   -0.531      -0.122529   0.43302  
C  2.56118   -4.9138   -2.84616   -0.664751    0.877901   0.0958084
N  2.70648   -6.23819  -3.32571    0.648342   -0.481617   0.394722 
O  2.18856   -6.53497  -4.37556   -0.074091   -0.0288965 -0.278932 
O  3.38651   -6.97947  -2.6375    -0.267409   -0.142888  -0.0940046
C  2.02074   -4.67344  -1.57231    0.687193   -1.25001   -0.0159746
C  1.87477   -3.40036  -1.13659   -0.147554    0.350472   0.0197689
C  0.753827   1.40966   0.0987767  0.165763    0.848256   0.543185 
C  0.446603   2.65457   0.591854   0.0973319  -0.312603  -0.119552 
H -0.307806   5.32613   4.11086    0.00766369 -0.266227  -0.0119445
H  1.24729    5.418     3.3255     0.359822    0.1922    -0.295205 
H  0.873264   3.98013   4.27408   -0.25345     0.318022  -0.24365  
H -0.0739027  5.52436   0.843345  -0.282936   -0.111395   0.172911 
H -1.48841    4.38288   0.894256   0.352323    0.311804   0.0137269
H -1.38852    5.7027    2.04827    0.143623    0.0929115  0.117771 
H  0.422545   1.94266   3.8776     0.040871   -0.156029   0.655183 
H  0.988266  -0.292015  3.00017    0.27163     0.0446443  0.130911 
H  1.04207   -1.61493   0.583436   0.229852   -0.986014  -0.32026  
H  2.15433   -0.245648 -1.91359    0.0892794   0.426372   0.479711 
H  2.89198   -1.7044   -3.88492   -0.0579887  -0.337503   0.103998 
H  3.23103   -4.03493  -4.67599    0.176603   -0.0090687 -0.171689 
H  1.81751   -5.49887  -0.888401   0.0423227   0.0774798 -0.407224 
H  1.55263   -3.19558  -0.116486   0.0201586  -0.36333   -0.446044 
H  0.859438   1.29602  -0.980346  -0.0914721   0.0347592  0.433621 
H  0.368111   3.45599  -0.114989  -0.228788    0.270838  -0.0342455
36
Energy=-232.623802179 Properties=species:S:1:pos:R:3:forces:R:3
C  6.21762   3.14028   0.0435314 -0.15847    -0.412817    0.0860771
N  4.97609   3.09339  -0.714622   0.908374   -0.0127226  -0.302378 
C  5.09359   3.47215  -2.11025   -0.130343    0.351093    0.0368475
C  3.935     2.27761  -0.342469  -0.350198    0.0367165   0.05058  
C  3.47808   2.21368   0.988175  -0.430446   -0.380581   -1.20737  
C  2.34374   1.48045   1.29772   -0.892871   -0.10583     0.150488 
C  1.58887   0.813567  0.329834   1.74644    -1.2321     -2.43548  
C  0.479912 -0.155191  0.311804  -1.52494     0.759703    2.112    
C  0.243145 -1.47773   0.203637   1.81343     0.838143   -0.224603 
C -0.999258 -2.14532   0.454221  -1.15631    -0.335977   -0.649544 
C -2.04703  -1.60512   1.21038    0.48189     0.576786    0.0491704
C -3.24334  -2.2689    1.37812    0.268005   -0.53613    -0.0557329
C -3.41896  -3.51744   0.783421   1.29372     0.232808    0.225873 
N -4.61152  -4.24316   1.02072   -0.892375   -0.111492   -0.555026 
O -4.83051  -4.65392   2.13509    0.0011651  -0.00822144  0.145111 
O -5.35427  -4.36663   0.0622519  0.106779   -0.217202    0.248954 
C -2.37937  -4.08924   0.0318791 -1.37252    -0.418656   -0.285035 
C -1.23912  -3.38963  -0.173804   1.35631     0.80284     0.0508724
C  2.06478   0.903703 -1.00577    0.370495   -0.107204    0.353975 
C  3.20744   1.5958   -1.32617   -0.377749   -0.148767    0.345264 
H  6.336     2.21814   0.625337   0.0929162   0.0237555  -0.161285 
H  6.23396   3.95475   0.757049  -0.103918    0.414745    0.149608 
H  7.07801   3.26959  -0.630509  -0.3065     -0.191772    0.281261 
H  4.82861   2.66234  -2.81536    0.327971    0.607524    0.263428 
H  4.4455    4.35188  -2.26302   -0.00285284 -0.360519   -0.268026 
H  6.1127    3.80175  -2.30086   -0.0219653  -0.0922269  -0.141583 
H  3.99632   2.77533   1.72177    0.24494     0.198533    0.591073 
H  1.95341   1.52313   2.30672    0.195086   -0.229179    0.11268  
H -0.378268  0.471949  0.557254  -0.650045   -0.367599    0.128543 
H  1.05463  -2.14229  -0.1208    -0.171029    0.279044    0.228711 
H -1.8924   -0.622246  1.66445   -0.164828   -0.421777   -0.0730522
H -4.01928  -1.86262   1.9961    -0.207358    0.150495    0.05579  
H -2.51982  -5.04376  -0.477548  -0.0982689   0.245306    0.303045 
H -0.463597 -3.77298  -0.835553  -0.181812   -0.0659056   0.252936 
H  1.54927   0.366159 -1.80193    0.0746134   0.146295    0.288071 
H  3.55054   1.53315  -2.33929   -0.0873378   0.0928855  -0.151246 
36
Energy=-232.361439552 Properties=species:S:1:pos:R:3:forces:R:3
C  3.18232    2.06804   5.29183  -0.442265  -0.624784   -0.0678374 
N  2.51531    2.45609   4.05777   0.773619   0.311461    0.360926  
C  2.65297    3.8552    3.69939  -0.360136   0.060278    0.0735953 
C  2.26435    1.54378   3.06148  -0.191714   0.0596087  -0.0966721 
C  1.69216    0.285445  3.33102   0.40624    0.494668   -1.17315   
C  1.334     -0.551889  2.28661  -0.613071  -0.545326   -0.585314  
C  1.48058   -0.19033   0.945281  0.476509   3.78943    -2.56925   
C  1.11725   -0.639304 -0.435188 -0.858611  -3.48459     2.37769   
C  0.744796  -0.286733 -1.68172   0.591523   1.4194      1.22453   
C  0.308881  -1.17499  -2.71729  -0.546769  -0.438957   -0.500383  
C  0.429919  -2.56932  -2.66624   0.278948   0.0630223   0.589556  
C -0.0389791 -3.37983  -3.67773   0.0671604  0.443524   -0.359757  
C -0.648388  -2.79917  -4.78894   0.835819   0.872608    0.541515  
N -1.05637   -3.61704  -5.87053  -0.908864  -0.448945   -0.231284  
O -0.211102  -4.12066  -6.57081   0.127554  -0.0616719  -0.0610333 
O -2.25907   -3.77707  -5.98661   0.249452   0.0454675  -0.232976  
C -0.769818  -1.40248  -4.87288  -0.958766  -0.813949   -0.704378  
C -0.361889  -0.631826 -3.83769   0.6934     0.80595     1.1492    
C  2.04921    1.08852   0.701015  0.553389   0.391004    0.902673  
C  2.44366    1.91703   1.72342   0.0378172 -0.440398   -0.377632  
H  2.45772    2.04053   6.11465   0.0220533 -0.174273   -0.00769604
H  3.95246    2.76957   5.58758   0.187651   0.188925   -0.195002  
H  3.65571    1.08098   5.17797  -0.242206   0.222596    0.0850495 
H  3.28776    4.02448   2.80969  -0.257675   0.093445    0.550664  
H  1.63599    4.25047   3.53563   0.364575   0.0234797  -0.287224  
H  3.06321    4.39856   4.54793   0.0798595  0.00784397 -0.0805529 
H  1.50521    0.027846  4.34139  -0.103952  -0.375645    0.549665  
H  0.807395  -1.47091   2.51097   0.129874  -0.126171    0.0905636 
H  1.02925   -1.69733  -0.18447  -0.294354  -0.789878   -1.04893   
H  0.73717    0.775817 -1.95801  -0.0311179 -0.331213    0.10232   
H  0.905872  -3.00654  -1.78394  -0.15906    0.0376736  -0.458588  
H  0.10062   -4.44212  -3.64479  -0.0566261 -0.248268    0.0709399 
H -1.28602   -0.937561 -5.71416   0.217994  -0.303771    0.146253  
H -0.53922    0.442814 -3.8412    0.130307  -0.237747   -0.169327  
H  2.23562    1.41175  -0.323363 -0.129306  -0.11871     0.384452  
H  2.95195    2.82081   1.45346  -0.0692523  0.233918    0.00740223
36
Energy=-234.062860279 Properties=species:S:1:pos:R:3:forces:R:3
C  0.216113   5.09598  -2.48793    0.687627   0.0209846  0.159125   
N  1.15854    4.71594  -1.45691    0.175258  -0.0716947  0.20294    
C  2.06526    5.72294  -0.951957   0.11922   -0.301789  -0.381697   
C  1.28564    3.41806  -1.05192   -0.25669   -0.480375   0.0349392  
C  0.175814   2.54068  -1.04873    0.586093  -0.247663   0.295407   
C  0.299972   1.22545  -0.643075  -0.476734   0.545054  -0.408852   
C  1.52419    0.693025 -0.243994  -0.291869  -0.0719461 -0.172606   
C  1.67696   -0.664551  0.173978   0.206973  -0.0761603  0.119046   
C  0.717471  -1.5924    0.325463  -0.1819     0.0656559 -0.00715524 
C  0.900913  -2.91961   0.834174  -0.677243  -0.366651  -0.199654   
C  2.14086   -3.45736   1.1699     0.807762   0.288671  -0.009561   
C  2.28414   -4.72953   1.65174   -0.602864  -0.394977   0.142751   
C  1.1349    -5.50591   1.82108   -0.0866823 -0.318675   0.0798677  
N  1.22209   -6.82761   2.37601    0.694847   0.327228  -0.103026   
O  2.31569   -7.19683   2.76253    0.182641   0.0121189  0.0462334  
O  0.228549  -7.51054   2.43261   -0.609591  -0.159858  -0.0332772  
C -0.121777  -5.02406   1.46528   -0.172093   0.0762302  0.177426   
C -0.24128   -3.74523   0.975886   0.434631   0.0181244  0.0649165  
C  2.61944    1.554    -0.252853  -0.159062   0.310094   0.0511041  
C  2.50571    2.87606  -0.619751   0.220325  -0.244633   0.103437   
H  0.74208    5.77871  -3.16843   -0.238818  -0.0871849 -0.00494723 
H -0.659065   5.5936   -2.08792   -0.242905   0.193366   0.147332   
H -0.0920728  4.20658  -3.02881   -0.020787   0.0145148 -0.106944   
H  2.66955    5.30666  -0.148374  -0.172364   0.0945404  0.0318433  
H  2.75422    6.08134  -1.7287    -0.119158   0.0355343 -0.0187963  
H  1.49303    6.55701  -0.567578  -0.131768   0.306448   0.0682969  
H -0.7992     2.90847  -1.27987   -0.306234   0.187441  -0.245796   
H -0.59162    0.610497 -0.672622   0.145897   0.0421134  0.102158   
H  2.68856   -0.931259  0.418859   0.293631  -0.0731946  0.102728   
H -0.302581  -1.34983   0.0747362 -0.120578   0.0685613 -0.000838772
H  3.04579   -2.86629   1.05521   -0.244605  -0.0361294 -0.0200752  
H  3.23588   -5.1489    1.91321    0.198702  -0.0330785  0.0489853  
H -0.989071  -5.65542   1.6378     0.177703   0.114543  -0.139108   
H -1.21491   -3.37239   0.708979  -0.0561197  0.115307  -0.0384194  
H  3.572      1.17682   0.0628885  0.306079  -0.0673625  0.0475908  
H  3.41535    3.45362  -0.576384  -0.0693245  0.194841  -0.135374   
36
Energy=-233.155820838 Properties=species:S:1:pos:R:3:forces:R:3
C -2.48326  -4.2098   -1.74163   -0.741983     0.748998   -0.0427322 
N -2.05991  -2.90726  -2.21142    0.200515     0.096373   -0.0752151 
C -2.39441  -2.50902  -3.5608    -0.0870873   -0.176268    0.195629  
C -1.22885  -2.12277  -1.46405    0.270005     0.163316    0.565679  
C -1.29327  -2.12754  -0.0507727  0.451486     0.480913   -0.438453  
C -0.452143 -1.33806   0.710166   0.0583555   -0.197471    0.33826   
C  0.51477  -0.52165   0.127074   0.622656     0.630945   -1.46263   
C  1.48266   0.348961  0.742586   0.0244541   -0.209896    1.81641   
C  2.33236   1.28764   0.293847  -0.125792     0.635571   -1.98468   
C  3.32331   2.13326   0.924759  -0.17354     -1.49086     2.30002   
C  3.86679   3.35789   0.544905  -0.662632    -0.188473   -1.16331   
C  4.76044   4.03905   1.32498    0.354989    -0.361092    1.07012   
C  5.12553   3.48167   2.55309   -0.33979      0.0613958  -0.277615  
N  6.01021   4.1949    3.43135    0.954675    -0.0239734   0.222333  
O  7.18319   3.87042   3.40851   -0.207668    -0.105563   -0.119027  
O  5.57015   5.05742   4.15185   -0.43231      0.129405   -0.0788368 
C  4.63636   2.24303   2.95865    0.16546      0.233703    0.348764  
C  3.74515   1.57262   2.15523    0.414807     0.684972    0.0413551 
C  0.583912 -0.520804 -1.26439   -0.823711    -0.423442   -0.554792  
C -0.270235 -1.27389  -2.03814    0.206617     0.216771   -0.163664  
H -3.47574  -4.05907  -1.29655   -0.0818019   -0.526469    0.0892723 
H -1.81863  -4.63365  -0.998532   0.2035       0.137602    0.0269805 
H -2.56019  -4.88976  -2.58443   -4.01804e-05 -0.0988502  -0.0435567 
H -3.19058  -3.14694  -3.93946    0.0102687   -0.0378488   0.0294976 
H -2.7531   -1.47205  -3.61068    0.190189    -0.179557    0.196646  
H -1.52357  -2.61807  -4.19373    0.196954     0.0224065  -0.481431  
H -2.05674  -2.68101   0.449368  -0.19467     -0.356364    0.12096   
H -0.55458  -1.3979    1.78715    0.0564007    0.173762   -0.00634767
H  1.46199   0.140584  1.79644    0.216622     0.298871    0.757399  
H  2.36138   1.52082  -0.758291  -0.484609    -0.110241   -0.577342  
H  3.58791   3.81326  -0.401819  -0.109765    -0.184718    0.0729698 
H  5.1815    4.98287   1.03871   -0.0238208    0.177177   -0.165285  
H  4.92981   1.86131   3.93269   -0.00806742  -0.0349499  -0.229102  
H  3.36243   0.618867  2.47475    0.0334823    0.0156494  -0.0353426 
H  1.30839   0.108439 -1.74239    0.102505    -0.00226376 -0.188645  
H -0.135904 -1.18604  -3.1045    -0.236655    -0.199529   -0.104279  
36
Energy=-233.146122104 Properties=species:S:1:pos:R:3:forces:R:3
C  4.45094  -1.4444   -4.68305  -0.00447982  0.538333    0.443839  
N  3.58329  -0.359453 -4.27597  -0.429927   -0.132979   -0.459092  
C  3.57142   0.848045 -5.07166   0.0728715  -0.261017   -0.019577  
C  2.88053  -0.402053 -3.10594  -0.275187   -0.431255    0.507936  
C  2.40031  -1.62668  -2.58517  -0.235406    0.812989    0.33964   
C  1.6916   -1.67552  -1.39979   0.0615993  -0.300561    0.208842  
C  1.43864  -0.529789 -0.648284  0.316278    1.70241    -0.132661  
C  0.743688 -0.380687  0.604108 -0.60652    -1.31558     0.939844  
C  0.313787  0.664592  1.33009   0.254246    0.266034   -1.93473   
C -0.415851  0.717923  2.57181   0.483983   -0.993283    1.82268   
C -1.79578   0.784412  2.74712   0.00227329  0.126245   -1.15042   
C -2.3841    0.717179  3.98019   0.540873    0.0312829   1.15403   
C -1.56052   0.563694  5.09839   0.00794861  0.275772   -0.405771  
N -2.13869   0.442943  6.40752  -0.201874   -0.65535     0.639009  
O -2.12134  -0.665076  6.91118   0.167035    0.110192   -0.228695  
O -2.60686   1.41489   6.94868  -0.0538798   0.379228   -0.260021  
C -0.174257  0.528787  4.97571  -0.285112   -0.224886    0.423664  
C  0.395648  0.605663  3.72732  -0.585438    0.0594994  -0.35022   
C  1.91659   0.676147 -1.15644   0.280255   -0.0789123  -0.969625  
C  2.59304   0.746944 -2.35344  -0.0119776   0.267427    0.0782669 
H  5.48452  -1.08894  -4.57724   0.0682977  -0.261698   -0.106269  
H  4.28231  -1.75416  -5.70735  -0.128707    0.00371597 -0.243354  
H  4.28514  -2.28832  -4.02056   0.211301   -0.00632137 -0.0763931 
H  4.02833   0.648473 -6.03892   0.0567323  -0.0459876   0.0250738 
H  2.55205   1.21163  -5.25908   0.140887   -0.156767    0.219738  
H  4.13911   1.61747  -4.56513   0.202353    0.463697   -0.020122  
H  2.50525  -2.52703  -3.14883   0.114043   -0.336617   -0.136297  
H  1.3602   -2.64926  -1.05923  -0.133816    0.0981938   0.0817066 
H  0.566527 -1.37133   0.980528 -0.476248   -0.394794    0.691717  
H  0.470755  1.66696   0.965622  0.143236    0.310153   -0.354706  
H -2.45439   0.893446  1.88935   0.258473   -0.0787136  -0.0194483 
H -3.44598   0.766529  4.12167  -0.216021    0.00830618 -0.102139  
H  0.423816  0.383713  5.87117  -0.0408794   0.116173   -0.207813  
H  1.46727   0.570514  3.6346    0.0653606  -0.0312883  -0.116274  
H  1.72488   1.57691  -0.607637  0.0939337   0.204934    0.00762335
H  2.90528   1.73353  -2.65681   0.143494   -0.0685753  -0.289995  
36
Energy=-233.206957284 Properties=species:S:1:pos:R:3:forces:R:3
C  3.64439   -1.00436    5.27043   0.234182   0.668761  -0.903525 
N  2.64273   -0.139657   4.6825   -0.221017   0.14927    0.352097 
C  1.80396    0.629387   5.57488   0.222761  -0.394027   0.178798 
C  2.37831   -0.14339    3.34283   0.214149  -0.187836  -0.704223 
C  3.40275   -0.377488   2.3956   -0.866619   0.26948   -0.195871 
C  3.13966   -0.385694   1.03894   0.156978  -0.314088  -0.201459 
C  1.85347   -0.191039   0.539661 -1.29519    0.642644   0.777607 
C  1.393     -0.153353  -0.823454  0.790888  -0.363005  -1.51066  
C  0.39993    0.490065  -1.4593    0.759651   0.605188   1.76691  
C  0.0485753  0.521563  -2.85571  -0.506826  -1.55275   -1.27082  
C  0.578067   1.35353   -3.83898   0.560613   0.512886   0.809093 
C  0.253357   1.22713   -5.16174  -0.87293   -0.627785  -0.466138 
C -0.634814   0.213621  -5.53075   0.02747    0.357057   0.094446 
N -0.964107   0.0184021 -6.91502   0.0335954 -0.657607  -0.304275 
O -0.89927   -1.12328   -7.33221  -0.0674102 -0.0154309  0.212982 
O -1.28342    0.961305  -7.59744   0.092738   0.511875   0.125899 
C -1.21732   -0.61883   -4.57905   0.0873328 -0.205338  -0.437547 
C -0.882209  -0.468856  -3.25452   0.369916   0.525707  -0.0979043
C  0.842331   0.0330792  1.47149   0.360524   0.296627   0.791968 
C  1.09368    0.0800767  2.82427  -0.200346  -0.0535343 -0.160267 
H  4.2485    -1.3833     4.43538  -0.0533928 -0.0933073  0.55687  
H  3.23181   -1.84062    5.8218   -0.334587  -0.144051   0.127417 
H  4.26723   -0.410109   5.93186   0.235227  -0.0093795  0.190705 
H  1.42963   -0.0158742  6.36716  -0.16899   -0.0823283  0.188508 
H  2.35621    1.44958    6.05315   0.0812118 -0.0870412 -0.16584  
H  0.965446   1.0349     5.02414   0.0346884  0.174115   0.144756 
H  4.41758   -0.46657    2.71424   0.345252  -0.123173   0.0876395
H  3.97242   -0.577568   0.372866 -0.1081     0.117011  -0.113521 
H  2.04245   -0.786493  -1.39947   0.204552  -0.13465   -0.86771  
H -0.256382   1.13943   -0.902715 -0.109191   0.219499   0.458539 
H  1.27843    2.14137   -3.57397  -0.0574615 -0.214405   0.172296 
H  0.658565   1.86372   -5.92371   0.133215   0.162408  -0.0801835
H -1.88339   -1.40829   -4.91621   0.0637285  0.188292   0.119267 
H -1.32796   -1.11886   -2.52171   0.0432041 -0.018534   0.129041 
H -0.155358   0.200591   1.11671  -0.247365  -0.0241632  0.0118567
H  0.238878   0.273575   3.45257   0.0575499 -0.0983799  0.183242 
36
Energy=-233.707684517 Properties=species:S:1:pos:R:3:forces:R:3
C  6.12962   0.937133  2.81854   -0.834438    0.0687147   0.673194  
N  5.21814  -0.187824  2.79923    0.22382    -0.31392     0.186735  
C  5.55653  -1.36643   3.56583    0.0145388   0.186398   -0.0524052 
C  4.14103  -0.216265  1.96037   -0.450293    0.335355   -0.398612  
C  3.44173   0.967611  1.62728   -0.196934   -0.644943   -0.191524  
C  2.35324   0.944611  0.776132   0.419848    0.402119    0.363005  
C  1.90845  -0.236319  0.185358   0.202735    0.341663    0.20243   
C  0.774805 -0.295394 -0.682469  -0.396602   -0.0825653  -0.283476  
C -0.226497  0.593357 -0.791972   0.223383   -0.131044    0.543611  
C -1.40568   0.444638 -1.59437   -0.247916    0.818774   -0.739976  
C -1.90206  -0.774491 -2.049      0.529567   -0.671712    0.209641  
C -3.00518  -0.865176 -2.85275   -0.548645    0.783853   -0.421306  
C -3.65817   0.315671 -3.21527    0.0569262  -0.033941    0.211381  
N -4.85766   0.266995 -4.00356   -0.0140334  -0.280346   -0.793708  
O -4.76311  -0.198275 -5.12439    0.162121   -0.14972     0.157717  
O -5.88894   0.691128 -3.54171   -0.0542324   0.291082    0.417138  
C -3.1778    1.55944  -2.8149    -0.459462   -0.0280462   0.148366  
C -2.06312   1.62716  -2.01359    0.0201542  -0.545087    0.151995  
C  2.60012  -1.40207   0.507194   0.129376    0.164102    0.175729  
C  3.66388  -1.40199   1.38115   -0.115258   -0.191287   -0.0755318 
H  5.59195   1.74795   3.32778    0.46665     0.283764   -0.0239073 
H  6.42708   1.2699    1.83145   -0.0570828  -0.0684462  -0.273068  
H  7.01369   0.670084  3.38924    0.0148382   0.0695046  -0.0159914 
H  6.34043  -1.12101   4.2796    -0.00263313 -0.00606949 -0.0263154 
H  4.70048  -1.74957   4.13752    0.0358846   0.156223   -0.26199   
H  5.91614  -2.13824   2.89811    0.214562   -0.490286   -0.0310752 
H  3.69415   1.89061   2.10025    0.281683    0.334686    0.0530667 
H  1.8706    1.89068   0.561682  -0.0521102  -0.16313    -0.0136494 
H  0.745786 -1.17582  -1.29765   -0.13057    -0.332955   -0.162508  
H -0.211558  1.4893   -0.192573   0.123799    0.173391    0.0376668 
H -1.41465  -1.70508  -1.76997   -0.00137754  0.247549    0.0871068 
H -3.39302  -1.80085  -3.20507   -0.0155243  -0.23058    -0.00460384
H -3.73301   2.44841  -3.10131    0.210382   -0.127837    0.0183592 
H -1.69843   2.58957  -1.69899    0.105962    0.0419765   0.0536147 
H  2.27219  -2.32874   0.0793431 -0.042265   -0.292983   -0.123628  
H  4.116    -2.36301   1.56803    0.183147    0.0857429   0.202521  
36
Energy=-233.285290246 Properties=species:S:1:pos:R:3:forces:R:3
C -2.85949   3.99122   -0.516063    0.584229    0.409177  -0.166502  
N -1.44365   4.15877   -0.265224    0.381582    0.0527913 -0.108476  
C -0.896685  5.49729   -0.244037    0.00969662 -0.23039    0.0164308 
C -0.605911  3.08385   -0.179118    0.10247    -0.641312   0.151295  
C -1.05422   1.84675    0.340632    0.680198    0.195605  -0.129577  
C -0.211331  0.754996   0.426686   -0.651943    0.0724792 -0.184048  
C  1.10848   0.810109  -0.0165902  -0.648222   -0.0357014 -0.372375  
C  1.98511  -0.319162   0.00424115  0.637942   -0.830564   0.397691  
C  1.67645  -1.62331   -0.0873793  -1.92104    -0.995465  -0.057604  
C  2.42467  -2.85148    0.0829707   2.3682      1.55528    0.322518  
C  2.03862  -4.1894     0.0663978  -1.25916     0.504049  -0.240933  
C  2.92975  -5.21362    0.233597    1.18851     0.13783    0.185013  
C  4.27785  -4.89431    0.414957   -0.412981    0.139945   0.161709  
N  5.25536  -5.93793    0.54895     0.56251    -0.565005  -0.505517  
O  5.82677  -6.28586   -0.467973   -0.198959    0.227001   0.0600328 
O  5.47209  -6.41921    1.63437    -0.23732     0.134346   0.340089  
C  4.70543  -3.57083    0.474821    0.351582   -0.226813  -0.173245  
C  3.79125  -2.55748    0.311815    0.141533   -0.942669   0.0352132 
C  1.5496    2.02577   -0.53479    -0.145655    0.198477   0.380475  
C  0.733567  3.13299   -0.594436    0.25601    -0.18951   -0.0321645 
H -3.17335   4.82906   -1.15273    -0.133142   -0.237334   0.114903  
H -3.44546   3.99528    0.395079   -0.19867     0.0528907  0.290163  
H -3.01782   3.05418   -1.0409     -0.077896   -0.0636182 -0.0659045 
H -1.12461   5.96961    0.709462   -0.106441    0.182981   0.186583  
H  0.195567  5.50215   -0.359803   -0.531947   -0.036155   0.0315107 
H -1.34432   6.07658   -1.04084    -0.0290528   0.304369  -0.2401    
H -2.03365   1.76322    0.756658   -0.43155     0.0309951  0.00126252
H -0.62549  -0.161417   0.829962    0.216862    0.0352856  0.0357766 
H  3.00848  -0.0482142  0.187912    0.370525    0.175343  -0.114379  
H  0.657801 -1.91727   -0.28273    -0.694604    0.51314   -0.111702  
H  0.996411 -4.45914   -0.0835187   0.061016    0.216101  -0.0195601 
H  2.63899  -6.24577    0.220602   -0.191437   -0.144515  -0.0333564 
H  5.76703  -3.37189    0.593168   -0.20903     0.0281561  0.0754663 
H  4.12567  -1.53529    0.350665    0.0494878  -0.147019  -0.00610958
H  2.56477   2.10303   -0.870601    0.271017    0.0568071 -0.162934  
H  1.18344   4.02442   -1.00168    -0.154321    0.0630153 -0.0616444 
36
Energy=-233.137332563 Properties=species:S:1:pos:R:3:forces:R:3
C  6.90828  -0.918869  -1.01963    0.0589149  0.691909  -0.183993 
N  5.94671   0.14152   -1.2356     0.199167   0.236916  -0.125239 
C  6.42015   1.44795   -1.63612    0.223401  -0.295842   0.0252932
C  4.62407  -0.0363793 -0.94638   -0.552122  -0.394708   0.0378568
C  4.00689  -1.30097   -1.09272   -0.34491    0.705214   0.195629 
C  2.66957  -1.48696   -0.798079  -0.0711122 -0.347977   0.14255  
C  1.87244  -0.449341  -0.319158   0.0276145  1.65886    0.290616 
C  0.481204 -0.448777   0.052247  -0.867179  -1.59102    0.155439 
C -0.425464  0.504912   0.322258   0.858501   1.45051   -0.832749 
C -1.82436   0.467202   0.684407  -0.154969  -2.18047    1.11699  
C -2.91234   1.14508    0.140227   0.858092   0.68483   -0.64375  
C -4.19848   0.916547   0.546062  -0.304664  -0.642065   0.935972 
C -4.41866  -0.0443935  1.53618    0.205166   0.339028  -0.0435978
N -5.75729  -0.348039   1.95875   -0.514016  -0.653084  -0.0955646
O -6.1778   -1.45608    1.68108    0.268896   0.0459288  0.0290376
O -6.40051   0.479286   2.55753    0.128826   0.473928   0.010934 
C -3.3596   -0.721126   2.13486   -0.44606   -0.279594  -0.0313013
C -2.07462  -0.469995   1.71657   -0.499209   0.228696  -0.319903 
C  2.48038   0.795072  -0.168228   0.950909   0.132175  -0.457271 
C  3.80201   1.00578   -0.491167  -0.265942   0.166858   0.125932 
H  7.90441  -0.466086  -1.11213   -0.201053  -0.366229   0.0724146
H  6.8109   -1.71979   -1.74255    0.0410203 -0.204829  -0.22485  
H  6.78093  -1.32049   -0.0191067  0.044282  -0.172871   0.175111 
H  7.48442   1.52787   -1.42366    0.0223966  0.0905015  0.0598663
H  6.28624   1.62389   -2.71202   -0.117625  -0.0743904  0.0864722
H  5.89088   2.21014   -1.07952    0.107216   0.256933  -0.0457862
H  4.54889  -2.1162    -1.51813    0.286277  -0.29171    0.0207873
H  2.26649  -2.48421   -0.928439  -0.156107   0.0944829 -0.0322578
H  0.171928 -1.47651    0.102864  -0.785232  -0.499142   0.0477518
H -0.139704  1.54289    0.266156   0.482093   0.375488  -0.35468  
H -2.76333   1.88896   -0.638147   0.178139  -0.164325   0.0543743
H -5.04052   1.43426    0.130139  -0.0719816  0.151184  -0.164765 
H -3.58167  -1.47695    2.88318    0.109071   0.196628  -0.0641298
H -1.25831  -1.00027    2.17556    0.0902479  0.0215046 -0.0364659
H  1.88875   1.61647    0.184725   0.0358351  0.191855   0.107271 
H  4.16423   2.01129   -0.347501   0.176117  -0.0351723 -0.0339935
36
Energy=-233.197598287 Properties=species:S:1:pos:R:3:forces:R:3
C  0.146214 -1.63922    5.50875   1.04851     0.132395    0.248771 
N  0.849522 -0.553825   4.8578   -0.523505    0.172752   -0.111201 
C  1.23802   0.592566   5.64904  -0.597393   -0.0759494   0.034841 
C  1.01576  -0.534913   3.50256   0.033522   -0.208216   -0.606516 
C  1.18824  -1.73281    2.76989   0.0766205   0.77255    -0.255084 
C  1.35341  -1.71925    1.39791  -0.0569413  -0.26901    -0.169068 
C  1.33191  -0.53265    0.667871 -0.169844    1.66551     0.259023 
C  1.44363  -0.321131  -0.752273  0.0366764  -1.45063    -0.822282 
C  1.32077   0.739357  -1.56759  -0.837931   -0.245266    1.61205  
C  1.29112   0.748459  -3.00521   1.47044    -0.0884954  -1.20226  
C  0.383469  0.0824364 -3.82493  -0.454774   -0.433651    0.890354 
C  0.490721  0.0778472 -5.18859   0.695768    0.719866   -0.696517 
C  1.54793   0.781495  -5.77118  -0.33243    -0.0191091   0.264248 
N  1.65828   0.854137  -7.20132   0.649446   -0.335846   -0.555501 
O  2.62411   0.308235  -7.70217   0.00911775  0.0702275   0.225137 
O  0.82237   1.44782   -7.83811  -0.443377    0.100121    0.225395 
C  2.50011   1.43187   -4.9912   -0.0883178   0.151844   -0.464178 
C  2.37674   1.41696   -3.62236  -0.657592   -0.195243    0.0132145
C  1.15555   0.647371   1.38717   0.0563095  -0.0873848   1.03614  
C  1.02553   0.654302   2.75773   0.0255244   0.210414   -0.279728 
H  0.911592 -2.21055    6.05061  -0.349278   -0.302729    0.22242  
H -0.363197 -2.29447    4.81253   0.0107547   0.119892   -0.182558 
H -0.573728 -1.23361    6.21283  -0.125632    0.0158772   0.12703  
H  1.06262   1.5064     5.08483   0.068629    0.0519538   0.172187 
H  0.656291  0.663753   6.578     0.128498   -0.189144   -0.242347 
H  2.2907    0.522803   5.8896    0.36116     0.0525023   0.19032  
H  1.27995  -2.66546    3.28087  -0.130536   -0.324569    0.225887 
H  1.47425  -2.67547    0.902916  0.0868099   0.100792   -0.122434 
H  1.65787  -1.2791    -1.18913   0.0276983  -0.365899   -0.86043  
H  1.11736   1.71203   -1.14957   0.101265    0.27382     0.173089 
H -0.451598 -0.462162  -3.39192   0.207729    0.111047    0.154368 
H -0.205538 -0.431974  -5.82526  -0.212611   -0.103552   -0.0263576
H  3.2905    1.98624   -5.48973  -0.0539905  -0.187239    0.164735 
H  3.10984   1.92718   -3.02198   0.0114497   0.00772494  0.129584 
H  1.14911   1.57769    0.854456 -0.0398741   0.207972    0.0516783
H  0.907708  1.62536    3.21167  -0.0319026  -0.0553293   0.175999 
36
Energy=-233.060288436 Properties=species:S:1:pos:R:3:forces:R:3
C -4.51564   1.42932  -0.470885    0.446704   -0.51876     0.898821   
N -3.30247   1.98703   0.0894181  -0.420066    0.374091    0.240434   
C -3.32468   3.36281   0.534453   -0.117329   -0.136052   -0.124748   
C -2.11905   1.30616   0.0648371   0.357376   -0.669218   -0.107857   
C -2.0833   -0.103158  0.183421    0.761918    0.540209   -0.0194419  
C -0.888548 -0.797133  0.155682   -0.0431657  -0.329385   -0.204915   
C  0.332805 -0.148921 -0.0162476   0.452614    1.59746     0.155344   
C  1.66472  -0.692812 -0.0629533   0.538585   -1.68825    -0.217279   
C  2.88513  -0.214092  0.230134   -1.14682     1.17895     0.990023   
C  4.19637  -0.817871  0.212325    0.360838   -1.43748    -1.79138    
C  5.03849  -1.12134   1.27914    -0.827359    0.672446    0.639139   
C  6.21644  -1.79739   1.11641     0.548128   -0.340897   -1.0778     
C  6.57257  -2.2049   -0.171737   -0.219708    0.420672    0.163972   
N  7.77777  -2.95684  -0.383246    0.344142   -0.916923   -0.0532007  
O  7.66033  -4.16564  -0.465094   -0.208036    0.237502    0.00539758 
O  8.83499  -2.38139  -0.471907   -0.00904947  0.43716     0.074637   
C  5.78068  -1.89287  -1.27335     0.38107    -0.411597    0.000923537
C  4.60476  -1.20602  -1.08725     0.153164   -0.0980829   0.618111   
C  0.298752  1.23835  -0.139785   -0.79702     0.351229    0.337401   
C -0.879414  1.94796  -0.0783104   0.174129    0.163927   -0.0433473  
H -4.50006   0.360628 -0.218904   -0.447258    0.272866   -0.27391    
H -4.59301   1.54234  -1.5455      0.119523    0.119414   -0.331561   
H -5.36944   1.90399   0.00270861 -0.137121   -0.0776055   0.00880329 
H -4.34677   3.73534   0.507065    0.0276463   0.00245443 -0.0563789  
H -2.96367   3.47072   1.56618     0.0814088  -0.175499   -0.197611   
H -2.7121    3.96395  -0.124522    0.109209    0.472543   -0.0997604  
H -2.97942  -0.647346  0.383855   -0.281016   -0.235208   -0.0591991  
H -0.938653 -1.87568   0.24616     0.172415    0.0293088   0.0853257  
H  1.58249  -1.70945  -0.400797    0.510816   -0.768315    2.82166e-05
H  2.98944   0.799631  0.58184    -0.386893    0.463192    0.313089   
H  4.77466  -0.822204  2.29025    -0.16963    -0.00211132 -0.193452   
H  6.86855  -2.03516   1.93389     0.0212686   0.00315099  0.240858   
H  6.08625  -2.25203  -2.25223    -0.0740797   0.186524    0.135269   
H  3.9905   -0.972935 -1.93965    -0.120364    0.0298721   0.0155185  
H  1.22412   1.76641  -0.258761    0.129901    0.180017   -0.0963441  
H -0.786471  3.01822  -0.172126   -0.285937    0.0723932   0.0250953  
36
Energy=-233.05219465 Properties=species:S:1:pos:R:3:forces:R:3
C  6.14481   -2.85163   0.299928  -0.674434    -0.623824   -0.464665  
N  5.41733   -2.33798  -0.841852   0.54945      0.0216157  -0.376552  
C  6.10206   -2.2739   -2.11395   -0.163218     0.491772    0.226392  
C  4.17897   -1.77899  -0.705225  -0.769722     0.191028    0.4341    
C  3.26462   -2.25442   0.264031   0.0172011    0.453566   -0.725762  
C  2.01153   -1.68989   0.40857   -0.0321614    0.00556466  0.171411  
C  1.59783   -0.612027 -0.371501   1.79638      0.300055    0.233613  
C  0.369536   0.11721  -0.229314  -2.04232      0.64188     0.893893  
C  0.0439638  1.21514   0.47284    1.90171     -0.46122    -0.846898  
C -1.22159    1.87899   0.660076  -1.88442     -0.743143    0.509309  
C -1.75099    2.93153  -0.0823864  1.03107     -0.0146884  -0.488538  
C -3.01703    3.40889   0.118501  -0.837706    -0.268107    0.926259  
C -3.80461    2.80202   1.10016    0.474648     0.150905   -0.0351645 
N -5.15527    3.24134   1.31321   -0.904914    -0.241282   -0.198341  
O -6.03776    2.50756   0.90766    0.303308    -0.06175     0.056806  
O -5.36384    4.29081   1.87163    0.371517     0.267887    0.0611761 
C -3.30596    1.77101   1.89159   -0.535024     0.0916492  -0.104728  
C -2.02814    1.3123    1.67727    0.193377     0.418887   -0.522002  
C  2.49959   -0.138401 -1.322      0.0238565   -0.413854    0.116738  
C  3.73777   -0.712389 -1.50323    0.0918002   -0.0396056  -0.129403  
H  5.58399   -3.73259   0.639391   0.41459     -0.0585406   0.32552   
H  6.2271    -2.14376   1.11584   -0.0665563    0.274031    0.103045  
H  7.13884   -3.15125  -0.0174214 -0.000686894 -0.0249501   0.0604917 
H  5.38899   -2.41208  -2.92427   -0.0800282   -0.0752034  -0.0230805 
H  6.59204   -1.30333  -2.27       0.140039    -0.0470795  -0.00138839
H  6.84329   -3.06099  -2.15797    0.132654    -0.116707   -0.0549059 
H  3.49948   -3.11904   0.844212   0.195253    -0.184122    0.310607  
H  1.36682   -2.10199   1.1757    -0.109153     0.114128   -0.107438  
H -0.413755  -0.415934 -0.735929  -0.756382     0.0142124  -0.206556  
H  0.815741   1.77186   0.979437   0.585327    -0.0785448   0.15408   
H -1.15827    3.41036  -0.857521   0.056955    -0.2397      0.107739  
H -3.43084    4.21813  -0.450656   0.0277193    0.153392   -0.180567  
H -3.96373    1.31393   2.62575    0.219249     0.0927192  -0.060899  
H -1.64783    0.509832  2.28524    0.109523    -0.075318   -0.0361431 
H  2.20411    0.680881 -1.94712   -0.0354953    0.266383   -0.149198  
H  4.34837   -0.273501 -2.27617    0.256591    -0.182036    0.0210488 
36
Energy=-233.486453527 Properties=species:S:1:pos:R:3:forces:R:3
C  5.37658   0.66385   -3.89066   0.481795  -0.54845     0.677406  
N  4.67053  -0.504518  -3.38819   1.86169    0.147185   -1.50769   
C  5.06507  -1.79491   -3.87606  -0.577846  -0.487352    0.409221  
C  3.644    -0.393265  -2.50887  -1.59043    0.266154    0.875214  
C  3.82836   0.11947   -1.20511  -0.346919  -0.409179   -0.670617  
C  2.7933    0.209735  -0.302855  0.578302  -0.309094   -0.0641529 
C  1.52914  -0.251802  -0.643941 -0.574463  -0.06405    -0.580441  
C  0.412418 -0.157363   0.257378 -0.538087  -0.491654   -0.827211  
C  0.403037  0.403576   1.46966  -0.350806   0.160668    0.291454  
C -0.763236  0.533142   2.30802   0.0813839  0.0623409   0.401636  
C -2.05989   0.20573    1.8741    0.0402773  0.134693    0.755982  
C -3.1269    0.304367   2.74064  -0.117141   0.134111    0.157411  
C -2.91789   0.755673   4.04886  -0.660468  -0.422304   -0.160661  
N -4.03492   0.834268   4.95572   0.626353  -0.10019     0.115392  
O -5.14154   0.655746   4.51021  -0.586039  -0.0577224  -0.363498  
O -3.80323   1.04825    6.13002   0.162261   0.110431    0.0324682 
C -1.64294   1.05541    4.4976   -0.348462   0.465214    0.278386  
C -0.591859  0.993936   3.6417    0.0999946 -0.466596   -1.23049   
C  1.30899  -0.749165  -1.95824   0.699109   0.407502    0.400448  
C  2.33075  -0.787     -2.8875    0.227538   0.0213619   0.665517  
H  4.74306   1.15649   -4.59613  -0.312477   0.51787    -0.719546  
H  6.36886   0.466011  -4.3514   -0.778237  -0.287143    0.360979  
H  5.53226   1.31325   -3.04974   0.212808   0.642301    0.339258  
H  4.16836  -2.39288   -3.90952  -0.386839  -0.500978   -0.305621  
H  5.5485   -1.8332    -4.84752  -0.0305859  0.436507    0.0176137 
H  5.69416  -2.28924   -3.13389   0.479315  -0.0650038   0.0282066 
H  4.81188   0.348601  -0.869254  0.562608   0.314339   -0.0313767 
H  3.03915   0.52984    0.703331 -0.226423   0.0488729  -0.161905  
H -0.516424 -0.577068  -0.148754  0.349188   0.163371    0.20292   
H  1.31783   0.792149   1.87041   0.208247   0.152629    0.210432  
H -2.26304  -0.138445   0.88658   0.115152  -0.105066   -0.425239  
H -4.12896   0.0345076  2.41544   0.212713   0.132823    0.154506  
H -1.50774   1.42257    5.49389  -0.0366505  0.00834465  0.384229  
H  0.380163  1.27494    3.98064   0.43505    0.0410867   0.0619615 
H  0.322342 -1.06426   -2.24443  -0.182984  -0.031663    0.00827272
H  2.11562  -1.11616   -3.90004   0.211071  -0.0213598   0.219537  
36
Energy=-233.100143523 Properties=species:S:1:pos:R:3:forces:R:3
C  6.91815    0.265803    0.0436159 -0.189518    0.356299    0.891431  
N  5.9739    -0.46337     0.875934   2.48793     0.198836    0.17626   
C  6.49491   -1.27013     1.94198   -0.755976   -0.341265    0.292821  
C  4.6382    -0.418842    0.645118  -1.82864    -0.172269   -0.62443   
C  3.89802    0.778792    0.765459   0.275636   -0.904298    0.00903391
C  2.53858    0.821135    0.556351   0.341426    0.00378615  0.406277  
C  1.84227   -0.343042    0.260933   0.434183   -0.475804   -0.44736   
C  0.430148  -0.327069   -0.0128622 -1.03872    -0.74967    -0.0318709 
C -0.338036   0.730223   -0.289255   0.795801    0.372032   -0.103687  
C -1.74462    0.822314   -0.632862  -1.30084    -1.0346      0.335471  
C -2.23514    0.616454   -1.93433   -0.146984    0.0624326   0.821032  
C -3.59147    0.516043   -2.15659   -0.490313    0.144089    0.117781  
C -4.48099    0.644362   -1.0837     0.00992966 -0.363312   -0.733017  
N -5.89561    0.513101   -1.32437    0.0180089   0.0304903   0.554412  
O -6.25422   -0.00467693 -2.35309    0.00243854 -0.131114   -0.544378  
O -6.65718    0.906847   -0.462153   0.172958    0.0703985   0.0592195 
C -4.01093    0.819998    0.206621  -0.714945    0.570642   -0.16614   
C -2.67929    0.954135    0.429879   1.25316    -0.112272   -0.889545  
C  2.56557   -1.55828     0.108443   0.0600804   0.944189    0.155834  
C  3.93851   -1.59538     0.258854  -0.226898    0.630223    0.311222  
H  7.00259   -0.247164   -0.889903   0.33517    -0.328775   -0.835809  
H  7.92886    0.417774    0.481148  -0.823424   -0.36356     0.0215366 
H  6.48966    1.23513    -0.129341  -0.0352844   0.689534   -0.317043  
H  5.85226   -2.13342     2.00901   -0.0819344  -0.702933    0.135875  
H  7.52409   -1.60505     1.8551    -0.00774687  0.245088   -0.366727  
H  6.35668   -0.753557    2.89328    0.310282    0.250621    0.300911  
H  4.38035    1.65563     1.12755    0.450063    0.464851   -0.0166865 
H  2.03508    1.76002     0.757119  -0.0975604  -0.18861    -0.199104  
H -0.0186822 -1.32807     0.0070331 -0.0502338   0.3643     -0.16656   
H  0.101105   1.70776    -0.285673   0.492575    0.455226    0.0204553 
H -1.59325    0.516535   -2.77867    0.538882   -0.0549088  -0.176741  
H -3.97502    0.338207   -3.15858    0.0151612   0.0821099   0.273943  
H -4.70831    0.940708    1.0096    -0.309622   -0.0930847   0.230356  
H -2.3276     1.13979     1.42009    0.268038   -0.0412335   0.367371  
H  2.03959   -2.45406    -0.166457  -0.151999   -0.115654   -0.0494547 
H  4.46759   -2.5264      0.0768031 -0.0110901   0.238214    0.187311  
36
Energy=-232.769956819 Properties=species:S:1:pos:R:3:forces:R:3
C  2.72849    3.4365   -4.5352   -0.781125     0.748319   0.30833  
N  2.17907    3.58973  -3.19698   0.273129     0.834669   0.0592064
C  1.84205    4.87821  -2.65529   0.746236     0.840484  -1.28802  
C  1.99964    2.5234   -2.37839   0.145054    -2.02315    1.16453  
C  1.08757    1.4891   -2.68665   0.729266     0.80241    0.453612 
C  0.88549    0.419022 -1.84542  -0.319942    -0.0120929  0.561654 
C  1.55255    0.35253  -0.629669  0.963224     1.49755    0.239505 
C  1.45877   -0.660311  0.40229  -0.467621    -1.5309    -0.0473156
C  0.450256  -0.863246  1.2544    1.37245      0.791054  -0.220568 
C  0.390624  -1.97072   2.18773  -0.705673    -1.16681    0.309374 
C  1.28389   -2.29162   3.22499  -0.674921     0.0264892 -0.618854 
C  1.0564    -3.39398   4.02007  -0.344734    -0.432994   0.165482 
C -0.0556311 -4.20769   3.775     0.520838     0.286218   0.641493 
N -0.296044  -5.34182   4.63074  -0.379114    -0.25361   -0.362203 
O -0.0158946 -5.24717   5.80015   0.348721     0.212302   0.373507 
O -0.798538  -6.33028   4.13185   7.42859e-05  0.182734  -0.173047 
C -0.95802   -3.88839   2.77477   0.118981    -0.938118   0.0837993
C -0.723664  -2.82475   1.96552   0.929843     1.05069    0.279553 
C  2.49561    1.36672  -0.305177 -0.48145     -0.219499  -0.961597 
C  2.74622    2.41231  -1.17286  -0.568881    -0.228431  -0.323995 
H  3.58346    2.79807  -4.4791    0.702254    -0.350728  -0.0502675
H  2.99951    4.38212  -5.05329  -0.225887    -0.441668   0.773104 
H  1.96959    2.95143  -5.1199   -0.332051    -0.333381  -0.767284 
H  1.09646    5.26555  -3.33118  -0.789084     0.566841  -0.110874 
H  1.47803    4.97786  -1.63722   0.189468    -0.730798  -0.0807203
H  2.70577    5.52911  -2.80103   0.245458     0.37859    0.388442 
H  0.460668   1.5844   -3.54135  -0.0936795    0.0348927 -0.613877 
H  0.103613  -0.282216 -2.11423   0.234786    -0.183325   0.187164 
H  2.25683   -1.40925   0.324612 -0.185559     0.154862   0.288433 
H -0.31493   -0.118107  1.34209  -0.471609     0.0751793 -0.136661 
H  2.14342   -1.70123   3.44312   0.315434     0.456634  -0.142626 
H  1.73414   -3.63587   4.83546  -0.191055    -0.0113819 -0.209205 
H -1.7884    -4.53728   2.58745  -0.313257    -0.236618   0.066036 
H -1.39673   -2.61418   1.1647   -0.2347       0.211822  -0.290061 
H  3.05015    1.29699   0.612585  0.0280484   -0.0683269  0.183956 
H  3.51536    3.1373   -0.922489 -0.302925     0.0100973 -0.130005 
36
Energy=-233.02816471 Properties=species:S:1:pos:R:3:forces:R:3
C  6.03606    1.78426   -2.50195   -0.657423     0.468698  -0.813866 
N  4.76456    2.4562    -2.28322    0.318208     0.582871  -0.261163 
C  4.53484    3.80117   -2.73596    1.56005      0.240667  -0.497647 
C  3.75211    1.86216   -1.60395   -1.12805     -1.09678    1.32234  
C  3.11239    0.696991  -2.08334    0.110771     0.713503   0.470421 
C  2.06827    0.107085  -1.4085     0.13832      0.241472  -0.55713  
C  1.58011    0.6799    -0.241871   0.469528     0.0846596  0.755197 
C  0.527265   0.0591826  0.516991  -0.570087     0.836417   0.705401 
C  0.093313  -1.20185    0.44049   -0.72387     -1.61922   -1.19715  
C -1.03707   -1.88477    1.07023    0.335641     1.65147    1.39799  
C -1.50484   -3.20213    0.92008    0.255274     0.713996   0.20397  
C -2.46495   -3.69893    1.77477   -0.274561     0.110105   0.295657 
C -2.99081   -2.87786    2.77882    0.122861    -0.881757   0.081262 
N -3.96573   -3.409      3.69757    0.15844     -0.43231   -0.46104  
O -4.77324   -2.64788    4.17041   -0.208612     0.581789   0.28961  
O -3.95254   -4.60507    3.91594    0.170177    -0.0551428 -0.119597 
C -2.52003   -1.58792    2.95534   -0.827598     0.179144   0.0520438
C -1.59994   -1.07948    2.09741    0.0615838   -0.808041  -0.524109 
C  2.22158    1.83845    0.277279   0.0653714   -0.545078  -0.698934 
C  3.3082     2.40072   -0.364627  -0.41373     -0.382277  -0.442796 
H  6.58046    1.7972    -1.58262    0.681212     0.0187258  0.631245 
H  6.66688    2.19997   -3.31761   -0.700092     0.0538772  0.507879 
H  5.80559    0.766615  -2.75573    0.0704027   -0.63483   -0.14273  
H  4.46285    3.72064   -3.80886   -0.384776     0.327941  -0.824924 
H  3.68844    4.37427   -2.36978   -0.0144295   -0.603003   0.385967 
H  5.45673    4.35998   -2.56633    0.00732722   0.463302   0.243871 
H  3.37102    0.317783  -3.0435     0.408347    -0.233671  -0.435583 
H  1.57618   -0.730006  -1.89062    0.000592404  0.0376875  0.301623 
H  0.0650604  0.744698   1.23829    0.222877    -0.216178  -0.244226 
H  0.533366  -1.86081   -0.281001   0.61015     -0.141802  -0.435122 
H -1.13389   -3.85886    0.16773    0.369832    -0.115418  -0.442527 
H -2.81658   -4.72315    1.67456    0.0270588    0.287452   0.0544412
H -2.95287   -0.968113   3.71307   -0.143558     0.0927226  0.385597 
H -1.27885   -0.06795    2.20865    0.0670538    0.173663   0.135099 
H  1.87926    2.25987    1.20458   -0.0923792    0.0149124  0.169332 
H  3.81256    3.24889    0.0893409 -0.0919051   -0.109561  -0.290407 
36
Energy=-232.578364759 Properties=species:S:1:pos:R:3:forces:R:3
C  5.91875   2.3819    -2.42725  -0.253093  -0.639554    -0.0244128 
N  5.37954   1.03657   -2.29668  -0.254248   0.141832     0.744017  
C  5.93931  -0.106216  -2.96628   0.698675   1.25775     -1.26924   
C  4.29515   0.807892  -1.51492  -2.02951   -0.111199     1.09288   
C  4.31984   1.02711   -0.119205 -0.306344  -0.418075    -0.901021  
C  3.22872   0.771807   0.679444 -0.189995  -0.435283     0.353961  
C  2.07081   0.239885   0.128323 -1.85399   -0.17609     -2.5268    
C  0.744249  0.048943   0.714061  1.28066   -0.254899     2.51925   
C -0.449112 -0.357609   0.272505 -0.0365216  1.31486     -0.922814  
C -1.68475  -0.492773   1.03739   0.391458  -0.958722     1.25942   
C -2.93753   0.132335   0.908621  0.756252  -0.589248     0.00842464
C -3.98913  -0.249262   1.71339  -0.187196  -0.361486     0.3676    
C -3.79811  -1.24589    2.67726  -0.606439   0.13784     -0.535935  
N -4.90677  -1.67292    3.49284  -0.332189   0.402415    -0.29275   
O -4.68376  -1.97349    4.63952   0.352039  -0.291068     0.417674  
O -6.01701  -1.6673     2.99709   0.152552   0.0864325   -0.18934   
C -2.57777  -1.88874    2.79657  -0.371776   0.125207     0.856043  
C -1.52783  -1.49598    2.03206  -0.224093   0.861583    -0.745355  
C  2.00917   0.0332377 -1.27764   1.28458    0.518047     0.0373003 
C  3.08106   0.343574  -2.09231   0.210211  -0.21329      0.565684  
H  6.93068   2.36578   -2.08454   0.905055   0.328794     0.316991  
H  5.36376   3.20104   -1.92024   0.0818863 -1.09032     -0.108455  
H  5.91137   2.58795   -3.4811    0.123824   0.46915     -0.720511  
H  6.99863   0.0952456 -2.9723    0.796358  -0.33061      0.0136703 
H  5.77559  -1.11077   -2.58816  -0.454159   0.461673     0.48165   
H  5.6472   -0.0578454 -4.01664  -0.192854  -0.428391    -0.411486  
H  5.23561   1.29943    0.349641  0.478043   0.388368     0.0890086 
H  3.36122   0.881604   1.74982  -0.323581   0.0967067   -0.0306835 
H  0.902951  0.18147    1.7916   -0.797422   0.0838463    0.105021  
H -0.605058 -0.46417   -0.782368 -0.0834152 -0.0459204   -0.524243  
H -3.12452   0.896821   0.190618  0.194416   0.343638    -0.420274  
H -4.9651    0.218118   1.60504   0.243425  -0.124226     0.102345  
H -2.44516  -2.63074    3.55653  -0.0844836 -0.335536     0.223685  
H -0.576821 -1.96146    2.16466   0.353578  -0.167142    -0.084406  
H  1.09998  -0.333806  -1.71732   0.0253396  0.000799846 -0.0584938 
H  2.98062   0.230511  -3.16795   0.252958  -0.0478774    0.211591  
36
Energy=-232.9653837 Properties=species:S:1:pos:R:3:forces:R:3
C  4.90309  -4.23605    1.05457   -0.411733   0.542998   0.241996  
N  3.59972  -3.90669    1.61148    1.08778    0.249804   0.699379  
C  3.07569  -4.63975    2.7301    -0.560414  -0.84793   -0.895848  
C  2.87497  -2.87464    1.11254   -1.14307    1.54162   -1.02829   
C  3.3345   -1.53979    1.17341   -0.584806  -0.68039   -0.111965  
C  2.58958  -0.488373   0.690511   0.140468  -0.133292   0.569067  
C  1.32529  -0.714119   0.163184  -0.392435  -0.672054  -0.495373  
C  0.497366  0.341299  -0.35633   -0.639798  -0.108092  -0.658986  
C  0.73179   1.65297   -0.261767   0.0124646  1.25969    1.38557   
C -0.101672  2.78576   -0.662381  -0.46312   -1.02859   -1.57786   
C -0.25479   4.07169   -0.114892   0.2501    -0.77851   -0.480362  
C -0.996749  5.02443   -0.778887  -0.555821   0.0522102 -0.379816  
C -1.61823   4.69894   -1.98993    0.39581    0.507158   0.315887  
N -2.37296   5.70244   -2.69687    0.293834   0.307122  -0.338751  
O -3.31363   6.20212   -2.13083   -0.306067   0.0958686  0.430256  
O -2.00633   6.01934   -3.81204    0.0597453 -0.397749   0.085687  
C -1.45354   3.44538   -2.55401   -0.701137   0.338789  -0.245444  
C -0.753351  2.49097   -1.89072    0.321287   0.464599   0.905119  
C  0.848173 -2.05059    0.0660418  0.842349   0.434543   0.144849  
C  1.61661  -3.11571    0.49495    0.268266   0.561819   0.329218  
H  5.43738  -4.79196    1.79431    0.551163  -0.275227   0.420149  
H  5.52909  -3.39014    0.69595   -0.6774    -0.235385   0.459125  
H  4.70676  -4.8745     0.21376    0.19274   -0.495193  -0.718096  
H  3.06048  -5.65968    2.3804     0.0191763 -1.01517    0.353341  
H  3.60933  -4.60094    3.6749     0.34832    0.41808   -0.00913426
H  2.0253   -4.39199    2.89203    0.182334   0.363789   0.058844  
H  4.23445  -1.32164    1.69789    0.635336  -0.0664448  0.0982613 
H  2.97548   0.510813   0.857923  -0.135879  -0.0883464 -0.260249  
H -0.375071 -0.0102562 -0.921224   0.161894   0.146393   0.412828  
H  1.57286   1.99148    0.309582   0.483217  -0.0649289  0.360333  
H  0.198372  4.35958    0.805267   0.356176  -0.113392   0.441736  
H -1.10277   6.02612   -0.368891  -0.037459  -0.270247  -0.094806  
H -1.95744   3.20861   -3.46818   -0.0988647  0.0273172 -0.400893  
H -0.672983  1.51191   -2.30743    0.128279  -0.246131  -0.165305  
H -0.109558 -2.23718   -0.384066  -0.172866   0.0317419 -0.0798734 
H  1.24857  -4.1276     0.351738   0.150125   0.173522   0.229404  
36
Energy=-232.644258346 Properties=species:S:1:pos:R:3:forces:R:3
C  3.63076   -5.13219    1.20228    0.529843   0.526776   -0.205187   
N  4.04221   -3.89578    0.554541   0.344325  -0.793313    0.236425   
C  5.3959    -3.68257    0.12231    0.287436   0.186045    1.52034    
C  3.13712   -2.912      0.325741  -1.59717    1.65918    -0.148116   
C  2.04101   -3.09259   -0.547532   0.738159   0.53203     0.551672   
C  1.13575   -2.0876    -0.800602  -0.154151   0.384328   -0.394849   
C  1.30727   -0.834579  -0.227916   1.11861    1.82084     2.27967    
C  0.440066   0.343122  -0.208699  -1.60718   -1.30107    -2.13348    
C  0.59801    1.62574    0.129398   0.947256   1.05465     1.14344    
C -0.272522   2.79577    0.0257564 -1.30512   -1.39056    -1.06974    
C  0.0769207  4.15764    0.0249931 -0.294908  -0.767593   -0.000256207
C -0.854355   5.11251   -0.321524  -0.485942   0.0875361  -0.119569   
C -2.15786    4.72248   -0.649464   0.509379   0.577417   -0.337648   
N -3.1225     5.71589   -1.04852    0.43746    0.407783   -0.01023    
O -4.23959    5.6313    -0.601421  -0.501817  -0.365591    0.139643   
O -2.7515     6.61281   -1.78087    0.232672  -0.135429    0.0537038  
C -2.50825    3.38343   -0.679278  -0.704436   0.392958    0.446561   
C -1.60776    2.43931   -0.306599   0.873184   0.477047    0.173111   
C  2.38734   -0.632139   0.675246   0.324794  -1.32388    -0.24632    
C  3.26499   -1.65507    0.979025  -0.243584  -0.102552   -0.577225   
H  2.99294   -5.67106    0.535546  -0.644584  -0.629564   -0.274062   
H  3.13914   -5.0338     2.19459    0.21065    0.457096   -0.626032   
H  4.5379    -5.68941    1.34271    0.316256  -0.514418    0.174095   
H  5.98002   -4.14724    0.900554   0.861999  -0.358853    0.126329   
H  5.71544   -4.07565   -0.838052  -0.464562  -0.153019   -0.328175   
H  5.64961   -2.62318    0.187465  -0.183553   0.0669833  -0.319925   
H  1.9641    -3.9939    -1.10819   -0.0727104 -0.596324   -0.0619218  
H  0.377581  -2.28065   -1.55109   -0.161782   0.201408    0.202572   
H -0.469751   0.0341787 -0.738442  -0.164684   0.524968    0.0639073  
H  1.4784     1.91789    0.666046   0.827418  -0.0405411  -0.00191704 
H  1.0562     4.49731    0.27108    0.55787   -0.108851    0.132374   
H -0.583911   6.16568   -0.341741  -0.122845  -0.259473    0.0160289  
H -3.51677    3.10765   -0.908445  -0.360991  -0.00766339 -0.195396   
H -1.89991    1.41326   -0.283362  -0.0453532 -0.295287   -0.0164057  
H  2.49893    0.321043   1.15862    0.0214132 -0.039796    0.0618246  
H  4.04285   -1.48535    1.71794   -0.0233456 -0.173273   -0.255243   
36
Energy=-232.991204731 Properties=species:S:1:pos:R:3:forces:R:3
C  3.23885    0.0459919  5.45126  -0.29103    0.389749  -0.71735   
N  1.93427    0.214254   4.8293    1.2109     1.16258    1.37547   
C  0.811026   0.587848   5.64141  -0.708535  -0.776059  -0.366606  
C  1.77216    0.0535647  3.49242  -0.223931  -0.482806  -2.12285   
C  2.41843    0.890211   2.55484  -0.661932  -0.662362   0.549711  
C  2.23557    0.744982   1.19873  -0.435801   0.31187   -0.0687066 
C  1.35979   -0.216303   0.71254  -0.509404  -0.786977   0.984912  
C  1.04757   -0.445523  -0.676962  0.454902  -0.193908  -1.04133   
C  0.839895   0.494502  -1.60302  -0.95855   -0.577665   1.0361    
C  0.529687   0.232094  -2.99821   0.828112  -0.159561  -1.31001   
C -0.689582  -0.120977  -3.60279   0.871428   0.282761   0.259376  
C -0.761073  -0.299585  -4.96738   0.239885  -0.0511437 -0.454482  
C  0.391776  -0.151801  -5.74706  -0.810692   0.257044  -0.116881  
N  0.304649  -0.29768   -7.17809  -0.425126  -0.433622   0.205414  
O  1.31193   -0.163874  -7.82803   0.480498   0.18999   -0.162145  
O -0.774866  -0.59254   -7.65365  -0.0399754  0.105427   0.123275  
C  1.59273    0.22217   -5.16863   0.154306  -0.477353  -0.642555  
C  1.67998    0.366628  -3.82229  -1.08256    0.0228776  0.756633  
C  0.715433  -1.08916    1.63241   0.893181   0.592992   0.0375123 
C  0.941151  -0.986453   2.99162   0.259921   0.640062  -0.155026  
H  3.11244    0.193836   6.50192   0.0934619  0.160162   0.607194  
H  4.06235    0.692749   5.07761  -0.616263  -0.0719178  0.0444468 
H  3.52165   -0.974813   5.27491   0.486747  -0.659468   0.00687743
H  0.366014  -0.34884    5.93697  -0.653782  -0.483015   0.803216  
H  1.00521    1.17983    6.53065   0.440987   0.103257  -0.197949  
H  0.0437832  1.0749     5.03722   0.198375   0.317685  -0.0667227 
H  2.98302    1.72308    2.9015    0.484686   0.254729   0.326852  
H  2.6971     1.48451    0.554208 -0.005922  -0.304907  -0.178338  
H  1.10587   -1.49791   -0.981814 -0.29976    0.358757   0.0323564 
H  0.761888   1.5185    -1.2968    0.131654   0.438451   0.074584  
H -1.5892    -0.246411  -3.04611  -0.254051   0.0130845  0.516795  
H -1.70577   -0.554425  -5.44205   0.289556   0.027005   0.0581078 
H  2.4681     0.305621  -5.77891   0.224301   0.111996  -0.313575  
H  2.62046    0.605514  -3.37833   0.297756   0.140475   0.269359  
H  0.072809  -1.86596    1.26056  -0.109479  -0.0868695 -0.13537   
H  0.480659  -1.7063     3.66217   0.0461404  0.326675  -0.0183008 
36
Energy=-232.884506481 Properties=species:S:1:pos:R:3:forces:R:3
C -0.274753    -5.62816   0.595466   0.152029  -0.164671   -1.02391  
N  0.459668    -4.78668  -0.3367     0.102248  -1.08776    -0.213127 
C  1.17589     -5.33956  -1.45398    0.633628  -1.10222     1.09557  
C  0.502259    -3.43979  -0.183651   0.245795   2.19633     0.661659 
C -0.655643    -2.63754  -0.294771   1.0406    -0.295386   -0.0261566
C -0.610551    -1.26836  -0.164873   0.0187284  0.496634   -0.202841 
C  0.604079    -0.627063  0.037251   2.77513   -0.207112    0.700721 
C  0.933845     0.771409  0.303925  -2.85687    0.349168   -0.324381 
C  1.95622      1.55595  -0.0476809 -0.0263704 -0.318592   -0.20033  
C  1.98762      2.99492   0.0484302  0.292493   0.400056    0.526088 
C  0.817907     3.77138   0.123835   0.700592   0.248644    0.154264 
C  0.901253     5.13657   0.292479   0.205598   0.395788    0.0951038
C  2.15685      5.75071   0.363994  -0.667337   0.132234    0.438707 
N  2.2459       7.17294   0.578369  -0.594402   0.00574362  0.062471 
O  3.07138      7.78918  -0.0491554  0.603446   0.0490963  -0.220076 
O  1.45695      7.68648   1.34797   -0.0804694 -0.263371   -0.0099858
C  3.31632      4.99554   0.318563   0.0841901  0.68267    -0.516445 
C  3.24428      3.65543   0.118442  -1.09296   -0.984471   -0.120538 
C  1.78202     -1.41172   0.178657  -0.823188  -0.96233    -0.251973 
C  1.73371     -2.79073   0.108327  -0.512859   0.192871   -0.326127 
H -0.406442    -5.09287   1.51081    0.0259725  0.27166     0.574206 
H  0.177831    -6.62208   0.803664   0.128829   0.76129    -0.264609 
H -1.23678     -5.79611   0.148918  -0.936012  -0.463637    0.0278337
H  1.00399     -6.39943  -1.35448   -0.0531007 -0.599024   -0.425469 
H  0.92998     -5.0381   -2.46767   -0.407998   0.471234    0.167027 
H  2.24764     -5.22083  -1.28611    0.310786   0.241816   -0.316187 
H -1.5747      -3.08648  -0.588708  -0.467022  -0.380868    0.078795 
H -1.5277      -0.721961 -0.353575   0.158163   0.187649    0.219887 
H  0.034269     1.2229    0.740691   0.322507   0.460975   -0.0613962
H  2.84089      1.1074   -0.453386   0.347744  -0.150049   -0.231623 
H -0.156725     3.34454   0.0706652 -0.285209  -0.400732   -0.0882431
H -0.000623892  5.73931   0.370098   0.266189  -0.0786068  -0.0491021
H  4.26672      5.48688   0.349941   0.290611   0.225969    0.127825 
H  4.14322      3.08672   0.0338884  0.310101  -0.324939    0.0418116
H  2.71832     -0.925349  0.382222   0.0529514  0.0346117   0.0680658
H  2.64068     -3.36321   0.280224  -0.264543  -0.0206727  -0.167512 
36
Energy=-232.652200786 Properties=species:S:1:pos:R:3:forces:R:3
C  5.209     1.17139    4.12368  -0.0884416  -0.17252    -0.665052 
N  5.18023   0.831495   2.70902  -0.342858   -0.753582    0.285193 
C  6.36945   0.636035   1.92467   0.775037    1.19968     1.20952  
C  3.99706   0.673657   2.06518  -2.23893     0.119109   -1.04437  
C  3.08349  -0.344802   2.41845   0.635124    0.837336   -0.530077 
C  1.89383  -0.522565   1.75011  -0.207235   -0.231493   -0.60597  
C  1.57813   0.281436   0.663205  1.5356      1.35346    -0.664082 
C  0.405952  0.259178  -0.191642 -1.98686    -0.974792    0.101429 
C  0.162365 -0.534735  -1.23794   0.905195   -0.189164    0.680671 
C -1.06155  -0.800267  -1.971    -1.40374     1.15637    -0.408451 
C -2.018    -1.74568   -1.56088   0.261412    0.646413   -0.461821 
C -3.24682  -1.8035    -2.18198  -0.247844   -0.00107246 -0.471051 
C -3.53021  -0.93248   -3.2402   -0.480767   -0.263387    0.648262 
N -4.83141  -0.967634  -3.85853   0.122141   -0.594138    0.129391 
O -5.09228  -0.133144  -4.68951  -0.00448784  0.473149   -0.275397 
O -5.58562  -1.86686   -3.54072   0.0697696   0.0315674   0.152437 
C -2.60828   0.0213547 -3.63638  -0.375888   -0.335665   -0.684888 
C -1.38367   0.0627686 -3.0535    0.600082   -0.758725    1.15341  
C  2.46742   1.33103    0.301609  0.0688251  -0.622048    0.945079 
C  3.63511   1.55173    1.00641  -0.102923   -0.62353     0.284639 
H  5.94448   0.553873   4.59215   0.478682   -0.457811    0.66339  
H  4.24982   1.10165    4.68151   0.486473   -0.23185    -0.907862 
H  5.53537   2.1936     4.16475   0.222918    0.800147    0.427164 
H  7.10595   0.339226   2.65423   0.695935   -0.442302    0.123417 
H  6.3846   -0.07312    1.10261  -0.743003   -0.0423238   0.184915 
H  6.71159   1.61113    1.57387   0.207041    0.193836   -0.539117 
H  3.36154  -1.06266    3.15328   0.159623   -0.163007    0.585369 
H  1.2937   -1.38219    2.02617  -0.227188    0.233011   -0.11998  
H -0.406436  0.870477   0.220889  0.00566254 -0.166488   -0.293925 
H  0.964824 -1.11291   -1.65049   0.663048   -0.360682    0.0918953
H -1.84179  -2.42865   -0.762483  0.345863   -0.139362    0.43285  
H -3.99689  -2.52041   -1.85617   0.147365    0.193885   -0.161419 
H -2.83477   0.66136   -4.46389  -0.211328    0.263159   -0.207898 
H -0.660124  0.767261  -3.39824   0.33234     0.300308    0.0164103
H  2.2072    1.98693   -0.508781 -0.0961254   0.0430572  -0.158977 
H  4.26251   2.39828    0.742644  0.0394788  -0.320548    0.0848976
36
Energy=-233.414124753 Properties=species:S:1:pos:R:3:forces:R:3
C -6.02595    2.90025    0.829976  0.258083  -0.311287  -1.50276  
N -5.66261    1.93561   -0.201352 -0.28489   -0.456035   0.967586 
C -6.66329    1.46057   -1.12878   0.115106  -1.26344    0.139172 
C -4.36225    1.47587   -0.202732 -0.36851    0.593379  -0.767478 
C -3.54378    1.36314    0.922636 -0.842434  -0.311323  -0.073766 
C -2.24736    0.933001   0.813688  0.076323   0.523589   2.26446  
C -1.64298    0.734496  -0.387446  0.720873  -0.265505  -2.01183  
C -0.32595    0.133672  -0.579676 -1.2839     0.0889912 -0.314811 
C  0.351893  -0.441545   0.417548 -0.33815    0.42404    0.219016 
C  1.56069   -1.17595    0.308722  0.286328  -0.531984   1.51078  
C  2.37377   -1.29976   -0.799276  0.533795   0.444253  -0.77843  
C  3.55536   -2.00229   -0.765846  0.980835  -0.477355   0.365035 
C  3.95773   -2.62526    0.440969  0.178674  -0.182219  -0.749313 
N  5.20687   -3.35264    0.502197  0.670644   0.378509  -1.52509  
O  5.95866   -3.31108   -0.482368 -1.02235    0.220552   0.630234 
O  5.50563   -3.96766    1.49569  -0.392155  -0.123983   0.734737 
C  3.13654   -2.55307    1.56375   0.667057  -0.800171   0.118714 
C  1.9811    -1.82687    1.48137   0.35917   -0.3101     0.174807 
C -2.41834    1.03617   -1.53503  -0.476821  -0.287255   0.520513 
C -3.75472    1.34885   -1.45492   0.198192  -0.0283748 -0.806096 
H -6.36513    3.77203    0.271119 -0.503935   0.202912   0.416539 
H -5.10734    3.14483    1.29768   0.740396   0.555437   0.581618 
H -6.69824    2.55602    1.58874  -0.736459  -0.240857   0.127571 
H -6.91437    2.19689   -1.87518  -0.249059   0.459687  -0.163907 
H -6.28437    0.566309  -1.67434  -0.018515   0.563376   0.368245 
H -7.59513    1.08727   -0.629684  0.664942   0.613021  -0.0525633
H -4.00416    1.46588    1.88579   0.0865662  0.112897   0.335782 
H -1.69125    0.86696    1.76779  -0.270309  -0.182226  -0.686213 
H -0.0760349 -0.0539971 -1.61356   0.278515   0.264429  -0.0327447
H -0.070887  -0.331923   1.41303   0.315439  -0.128582  -0.0807666
H  2.11468   -0.69503   -1.65032   0.0142524 -0.228642  -0.419743 
H  4.24888   -2.09794   -1.62201  -0.642915   0.200156   0.530245 
H  3.41636   -3.13737    2.46142  -0.152745   0.65259   -0.569796 
H  1.44125   -1.77786    2.39233  -0.787843   0.239667   0.418018 
H -1.9906     0.995667  -2.50075   0.542694  -0.135184  -0.706721 
H -4.35059    1.57168   -2.36982   0.683106  -0.272968   0.818954 
36
Energy=-230.43310428 Properties=species:S:1:pos:R:3:forces:R:3
C -6.88252   -1.31991   -0.393173  -0.669989   1.57457    1.45676 
N -5.98279   -0.414099   0.313367   0.710442   0.31505   -1.05549 
C -6.43006    0.67402    1.15456   -0.822796  -1.06497    1.10252 
C -4.64295   -0.592165   0.0387639 -0.0073633 -0.304332   0.814076
C -4.12192   -1.08204   -1.16023   -0.879649   0.257166   0.407591
C -2.7735    -1.26283   -1.32357   -0.112072  -0.873614  -2.01949 
C -1.88914   -1.12047   -0.30129    1.76335    4.70114    1.36257 
C -0.437442  -0.387637  -0.598709  -0.640879  -3.92145    1.35617 
C  0.332953   0.641769  -0.235918  -2.73242    1.35784   -1.70044 
C  1.7529     0.982116  -0.409185   0.441088  -2.45758    1.67003 
C  2.61733    1.54846   -1.32358   -0.786038   0.747091  -0.412228
C  3.97998    1.5509    -1.13917    1.22267    0.0294063  0.792903
C  4.52338    0.951884   0.0237154  0.0890969  0.150678  -0.757251
N  5.95269    0.962697   0.247611   0.840834   0.765677  -1.38401 
O  6.67664    1.48376   -0.61301   -1.1342    -0.416327   0.572795
O  6.41586    0.486522   1.25422   -0.427807  -0.334403   0.538099
C  3.67829    0.335054   0.943253   1.2387    -0.188398   0.286592
C  2.33002    0.376948   0.720539   1.04126    0.0137946  0.259934
C -2.44302   -0.810301   0.966056  -0.501605   0.445966  -0.351357
C -3.77319   -0.503456   1.12911    0.453088  -0.408331   0.751398
H -7.8586    -0.888152  -0.17357   -0.338548  -0.350065  -0.662696
H -6.80283   -2.2384     0.128781  -0.10584   -1.32259    0.417624
H -6.69328   -1.51435   -1.42883   -0.0215299  0.482098  -0.447514
H -6.59484    1.60129    0.629842   0.184137   0.401501  -0.351097
H -7.40869    0.376044   1.59547    0.393795   0.152772  -0.263741
H -5.78178    0.851131   2.05186   -0.286698  -0.145653  -1.03143 
H -4.7868    -1.15775   -1.99831    0.0257379 -0.273931  -0.275829
H -2.46599   -1.64252   -2.31614    0.139068   0.604999   0.528593
H -0.0267491 -1.37601   -0.743736   1.6931     0.207007  -1.12897 
H -0.185325   1.55342    0.0504834 -0.373052   0.179503   0.2791  
H  2.16604    2.12086   -2.11464    0.129293  -0.132677  -0.533816
H  4.70255    2.02137   -1.83176   -0.729178  -0.29072    0.388328
H  4.13104   -0.220872   1.78675   -0.394996   0.576961  -0.488542
H  1.75533   -0.0678525  1.49227   -0.776669  -0.332251   0.253644
H -1.8316    -0.773863   1.82748    0.760089   0.158819   0.551192
H -4.18787   -0.250684   2.13205    0.615585  -0.304752  -0.926022
36
Energy=-230.207691502 Properties=species:S:1:pos:R:3:forces:R:3
C -6.7709     1.63641   -0.267374    1.32598     0.371343   0.313453 
N -5.4805     2.24035   -0.578517   -0.743683    0.148445  -1.01256  
C -5.41181    3.65326   -0.871994    0.809398   -0.0122729 -0.988665 
C -4.37855    1.41179   -0.617151   -0.0582155   0.465545   0.780393 
C -4.39545    0.0604447 -0.967324   -0.378243    1.00565   -0.122672 
C -3.25095   -0.692384  -0.935829    0.118881   -2.19872   -0.789767 
C -2.08069   -0.220189  -0.430939    4.61864     3.79703    0.554515 
C -0.394795  -0.138909  -0.658906   -3.52472    -4.74477    0.336895 
C  0.386316  -0.315158   0.410489   -0.169362    2.41116   -0.209714 
C  1.74485   -0.818759   0.546489   -0.218184   -1.90849   -0.139985 
C  3.02096   -0.429016   0.194728   -0.204354    0.978078   0.120009 
C  4.10867   -1.25548    0.351803    0.890036   -1.30074    0.710459 
C  3.92195   -2.55274    0.889058    0.085682    0.893214  -0.705045 
N  5.06731   -3.41964    1.06331     1.2539     -0.396329   1.68531  
O  5.69065   -3.34796    2.13223    -1.12159     0.437573  -1.13939  
O  5.38003   -4.2069     0.204851   -0.460485    0.133051  -0.565086 
C  2.63949   -2.98895    1.21342     1.14684    -0.922961   0.0272195
C  1.59535   -2.12081    1.05432     0.460247   -0.248692   0.14551  
C -2.11456    1.09221    0.103497   -1.77144     0.679381  -0.296434 
C -3.21272    1.90879   -0.0280574   0.330915    0.572175   0.645733 
H -6.88695    1.763      0.808676   -0.700864    0.119964   0.0764352
H -6.61975    0.606455  -0.464214   -0.368156   -1.03197    0.0539527
H -7.60267    1.96376   -0.856624   -0.313775    0.606751  -0.156784 
H -5.62426    4.26193   -0.00786822 -0.32797     0.220294   0.364965 
H -4.38505    3.9224    -1.21       -0.534344   -0.320431   0.268059 
H -6.06066    3.96676   -1.73077     0.0818379  -0.464273   0.712937 
H -5.28997   -0.327256  -1.4142     -0.0921702  -0.447143   0.0136363
H -3.37262   -1.7476    -1.2451      0.386373    0.596747  -0.0888525
H -0.258437  -0.720072  -1.55904     0.721247    0.489492  -0.368684 
H  0.0738631  0.186689   1.32277    -0.278833   -0.459664   0.302095 
H  3.14742    0.606321  -0.0682983   0.23238     0.103373  -0.479748 
H  5.14965   -0.969239   0.111902   -0.890108    0.0717621  0.0955252
H  2.50318   -4.04165    1.52767    -0.00995712  0.874029  -0.0234262
H  0.662754  -2.51094    1.37328    -0.904875    0.0889405 -0.014438 
H -1.27098    1.49577    0.596184    0.505511    0.348139   0.301914 
H -3.21608    2.94219    0.388891    0.103458   -0.955686  -0.407757 
36
Energy=-230.898685708 Properties=species:S:1:pos:R:3:forces:R:3
C -4.86547   -3.29638   -2.77596    0.280602  -2.25943    1.05872  
N -3.62209   -3.64216   -2.09101   -0.370562   1.05231    0.360684 
C -3.01526   -4.95146   -2.1696     1.16455    0.417746   0.180683 
C -3.10642   -2.62389   -1.31674    0.838541  -0.0953416 -0.625426 
C -3.85825   -1.64788   -0.660073  -0.0146045 -1.15692   -0.410032 
C -3.25035   -0.649068   0.0543786 -1.08004    1.67994    1.291    
C -1.90404   -0.462446   0.0473323  5.40327   -1.48904    0.108411 
C -0.5437     0.0369237  0.841711  -5.79865    1.4922     0.475748 
C -0.0853459  1.20788    0.390504  -0.0115181 -0.0759804 -0.446826 
C  0.444354   2.28008    1.15621    1.65205    0.553752  -1.15685  
C  0.581183   2.33294    2.52828    0.332916  -0.428012   0.926705 
C  1.21519    3.37597    3.16148    0.601721   0.932453   0.242522 
C  1.74596    4.43713    2.38777   -0.234729  -0.0172388  0.724235 
N  2.4374     5.53262    3.032     -0.212403  -0.348637   1.69173  
O  2.42609    5.58449    4.27033   -0.273326  -0.471143  -1.10555  
O  3.01591    6.36094    2.37342    0.0408058  0.0940973 -0.839241 
C  1.58543    4.43175    1.00416    0.159343   1.01222    0.317592 
C  0.96287    3.36183    0.423739   0.0778447  0.503558   0.0244178
C -1.15552   -1.33931   -0.77728   -1.20884   -1.25182   -0.749211 
C -1.72622   -2.42204   -1.40344    0.781864  -0.117103  -0.374508 
H -5.61464   -3.7363    -2.11825   -0.988528   0.466477  -0.314311 
H -4.81479   -3.88237   -3.65713   -0.392384  -0.549617  -1.20069  
H -5.05347   -2.28333   -3.0668     0.378803   0.505389   0.470177 
H -3.54792   -5.61082   -2.83581   -0.357072  -0.0193602 -0.0223138
H -1.98517   -4.84383   -2.57976   -0.421551  -0.172914  -0.0172609
H -2.85217   -5.4548    -1.18125   -0.579749   0.529342  -0.524286 
H -4.91862   -1.79512   -0.596116  -0.272842   0.283622  -0.0820505
H -3.93843    0.0638138  0.546589   0.593178  -0.412811   0.0745027
H -0.650389  -0.157625   1.89876    0.465661  -0.326668   0.0152408
H -0.170139   1.37782   -0.679855  -0.102541   0.196916   0.123955 
H  0.301123   1.44651    3.06949   -0.243913   0.0810951  0.397505 
H  1.3727     3.43943    4.25431   -0.201108  -0.237324  -0.796931 
H  1.9102     5.32152    0.431128  -0.0427954 -0.817501   0.34208  
H  0.928604   3.4098    -0.634661  -0.327034  -0.367668  -0.779189 
H -0.115839  -1.20067   -0.907892   0.823706   0.116017  -0.0832026
H -1.1187    -3.10706   -2.0386    -0.460661   0.697401   0.701962 
36
Energy=-230.508820375 Properties=species:S:1:pos:R:3:forces:R:3
C -3.13968   -3.11701  -4.26036   1.90028    0.0912535 -1.81788  
N -2.1758    -2.02014  -4.30992   0.0419007  0.278409   1.32747  
C -1.6326    -1.44859  -5.52229  -1.71158    0.560675  -0.474948 
C -1.75225   -1.58942  -3.07001  -0.381577   0.860105  -0.0880033
C -1.63619   -2.39044  -1.93248   0.104664   0.01541   -1.28078  
C -1.2446    -1.86     -0.731273  0.246859  -1.10438    2.07702  
C -1.0906    -0.523254 -0.539445  1.174      4.83814   -1.18017  
C -0.423872   0.684295  0.303553 -0.815201  -4.69388    2.54379  
C -1.17011    0.987092  1.3695   -2.21293    2.31876   -0.816647 
C -1.01822    1.75547   2.62988   2.68444   -1.75939   -0.130616 
C -1.30548    2.95913   3.24043  -1.03765    0.15046   -0.574146 
C -0.832074   3.2771    4.49167   0.413381  -0.301465   1.35839  
C -0.0194511  2.34536   5.18298  -0.149145   0.75778   -0.161246 
N  0.472576   2.65279   6.50834  -0.67489    1.52928    0.603757 
O  0.0654967  3.68525   7.06024   0.142643  -0.917968  -0.990671 
O  1.24665    1.90932   7.05842   0.25281   -0.635139  -0.317796 
C  0.322066   1.14006   4.57405   0.6507     0.180671   1.14131  
C -0.190169   0.866224  3.33638   0.514182   0.169762   1.21451  
C -1.39718    0.30677  -1.6468   -0.259198  -1.24028   -1.47492  
C -1.67096   -0.205508 -2.89287  -0.184119   0.79398   -0.132258 
H -2.50621   -3.98191  -4.45538  -0.616017  -0.895732   0.29206  
H -3.7339    -2.94248  -5.11993  -0.974896  -0.204778  -0.995111 
H -3.79785   -3.2146   -3.42162   0.337207   0.336302   0.651457 
H -0.77862   -1.97642  -5.91528   0.482285  -0.258698   0.101196 
H -2.42747   -1.49847  -6.30114   0.345378  -0.087325   0.274862 
H -1.40604   -0.353091 -5.44932   0.0136885 -1.07662    0.263808 
H -1.70394   -3.45286  -2.06227  -0.198494  -0.244187   0.215582 
H -1.17192   -2.58403   0.102052  0.302116   0.545822  -0.335715 
H  0.652509   0.622102  0.367736 -0.0159142  0.544661  -0.428187 
H -2.24404    0.862048  1.25648  -0.228884  -0.606489  -0.267585 
H -2.04088    3.57606   2.75495   0.139543   0.546137  -0.124531 
H -1.06543    4.21628   5.02704   0.0467706 -0.642806  -0.592331 
H  1.04544    0.476124  5.08537  -0.702715   0.35713   -0.318496 
H  0.0740331 -0.091539  2.96682   0.0589591 -0.526374  -0.633635 
H -1.39079    1.35929  -1.54991   0.0637291  0.834123   0.131605 
H -1.89832    0.463873 -3.75426   0.247683  -0.513349   0.938852 
36
Energy=-230.562964631 Properties=species:S:1:pos:R:3:forces:R:3
C -6.83429    0.308726   1.06933   -1.23512   -0.255713   -2.21205  
N -6.05093    0.191976  -0.157332   1.22037   -1.11722     0.692482 
C -6.58232    0.292326  -1.49868   -1.27549    1.42054     0.635875 
C -4.72083   -0.109692   0.0478624  0.173861   0.969691   -0.378234 
C -4.21535   -0.845635   1.12114   -0.773927   0.150701   -0.671249 
C -2.86894   -1.05854    1.26063    0.879247  -1.4262      1.65413  
C -1.9484    -0.455602   0.462837   2.63086    1.5897     -5.16975  
C -0.504903  -0.655047  -0.409719  -1.68025   -1.42055     5.65093  
C  0.424868   0.294287  -0.271534  -0.97365    0.308803   -1.49645  
C  1.85114    0.154291  -0.323282   0.649834   0.525948    1.0872   
C  2.69776   -0.540658  -1.16255   -0.0906649 -0.16644    -0.857398 
C  4.05205   -0.617386  -0.937099   1.15904    0.363575    0.400056 
C  4.60473    0.0330534  0.193334   0.226022  -0.74661    -0.853267 
N  6.03547   -0.0253217  0.403094   0.174139   0.55132     1.81578  
O  6.46152    0.406307   1.48405   -0.748467  -0.201402   -0.862296 
O  6.77856   -0.49248   -0.424017  -0.303635  -0.268353   -0.750129 
C  3.76886    0.706267   1.0812     1.05471   -0.192455    0.453966 
C  2.43222    0.767039   0.800306   0.50397    0.17946     0.124419 
C -2.45557    0.445497  -0.506676  -1.85059   -0.00383862  0.124947 
C -3.80233    0.58108   -0.747372   0.24252    0.698352   -0.519911 
H -7.74466   -0.226178   0.800121  -0.420207  -0.187336    0.907607 
H -7.06316    1.34151    1.12748   -0.548997   1.28969     0.456806 
H -6.39398    0.0179762  2.00089    0.337856  -0.445924   -0.142034 
H -6.42808   -0.581361  -2.11121    0.384882  -0.323951   -0.0161844
H -7.68378    0.438102  -1.41843    0.540903  -0.183026    0.0466214
H -6.23603    1.20875   -2.04368    0.0194379 -0.670472    0.396521 
H -4.91665   -1.37265    1.73808    0.0697489 -0.0714342   0.392144 
H -2.57648   -1.66561    2.13804    0.0858079  0.0932166  -0.709237 
H -0.272075  -1.6989    -0.258932   0.366194  -0.177911   -0.768447 
H  0.0683844  1.32125   -0.274431   0.173837   0.0373774   0.623865 
H  2.2704    -0.894194  -2.08422    0.0428573 -0.490479   -0.114119 
H  4.7669    -1.13689   -1.60211   -0.701659   0.353705    0.341805 
H  4.2061     1.11284    2.01342   -0.361039  -0.0952272  -0.803938 
H  1.87507    1.34141    1.49555   -0.840139   0.23065     0.300887 
H -1.79976    1.02181   -1.1025     0.390815   0.40534    -0.449702 
H -4.18142    1.28653   -1.52222    0.476918  -0.723528    0.668353 
36
Energy=-229.468098898 Properties=species:S:1:pos:R:3:forces:R:3
C  3.32698    2.08211    3.05661   -0.121476   0.61234   -1.56302  
N  2.3925     2.57886    2.05346   -0.224905   0.178032   1.15179  
C  2.6027     3.86333    1.42642   -0.930236   0.726028   0.576502 
C  1.29117    1.79221    1.78784    0.573158   0.0347361 -0.749742 
C  0.680334   0.924272   2.69482    0.650357   0.898456  -0.088116 
C -0.388064   0.150871   2.32335   -1.21153   -1.26534    1.55926  
C -0.818642   0.0709853  1.03664   -2.15177    2.26222   -5.29311  
C -2.24399    0.109779   0.0759608  1.43185   -3.93187    3.85822  
C -2.31058   -0.568119  -1.07331    1.76852    1.47475   -3.34387  
C -3.28228   -1.25563   -1.9903    -1.38947    0.109403   4.22184  
C -3.7259    -1.4241    -3.28603    1.26261    0.442641  -0.442702 
C -4.75528   -2.27914   -3.60244   -0.948792  -1.14753    0.315813 
C -5.38907   -3.01323   -2.57005    0.106185   0.655049  -0.832462 
N -6.46264   -3.92148   -2.91145   -0.058806  -1.95379    0.540682 
O -6.29248   -5.12532   -2.67043    0.36434    1.48057   -0.0179507
O -7.49602   -3.51447   -3.38156    0.0917191  0.768044  -0.27733  
C -4.99092   -2.83167   -1.24766   -1.19047   -0.981369  -0.214208 
C -3.95047   -1.98291   -0.990233  -1.4459    -1.1024    -0.256892 
C -0.0733521  0.80623    0.0810681  1.35139    0.943734   0.935507 
C  0.921172   1.68308    0.444558   0.288897   0.0210309 -0.893    
H  4.30406    2.2577     2.60734    0.311686   0.130062   0.580257 
H  3.15975    1.03634    3.08488    0.0802607 -1.13778    0.168703 
H  3.20885    2.45961    4.05147    0.0766086  0.6602     0.485402 
H  3.21937    3.79843    0.544479   0.500658  -0.0374043 -0.269932 
H  1.62827    4.29768    1.10588    0.418825  -0.436393   0.147085 
H  3.01546    4.63507    2.12701   -0.0474706 -0.890912  -0.343504 
H  0.965279   0.999915   3.72596    0.0784016 -0.316793   0.25864  
H -0.805162  -0.491055   3.12203   -0.156737   0.478485  -0.504291 
H -2.97524   -0.0325112  0.858024  -0.85226    0.692047  -0.386512 
H -1.44721   -0.489617  -1.72919    0.917207  -0.10192    0.340618 
H -3.12965   -0.968517  -4.05677   -0.242783   0.336313  -0.405879 
H -5.11821   -2.46531   -4.63042    0.496612   0.365189   0.678775 
H -5.57102   -3.33108   -0.447921   0.619348   0.224802  -0.539319 
H -3.67557   -1.94171    0.0327143  0.28454    0.27028    0.528372 
H -0.288373   0.723134  -0.950477  -0.0697956  0.0426344 -0.60106  
H  1.48834    2.26114   -0.320905  -0.630772  -0.503551   0.675441 
36
Energy=-229.837019453 Properties=species:S:1:pos:R:3:forces:R:3
C -7.01178   0.78687     0.235206   1.24295     0.686421  -0.325822 
N -5.88182   1.04827    -0.648702  -0.891457   -0.877347  -0.490273 
C -6.0597    1.87872    -1.81746    0.00710232 -0.800074  -0.936597 
C -4.67867   0.448679   -0.340132  -0.113016    0.98271    0.236497 
C -4.53014  -0.771965    0.320942  -0.535655    0.558348  -0.486057 
C -3.2881   -1.26733     0.620186   0.0196324  -2.18843    0.782709 
C -2.15046  -0.548469    0.429332   3.771       2.8478    -4.19759  
C -0.592642 -0.788669   -0.289975  -2.50101    -2.04006    5.00961  
C  0.46491   0.0125325  -0.133569  -1.40225     1.19184    1.16885  
C  1.81855  -0.143135    0.37717    1.03299    -1.29145   -2.85096  
C  2.2795   -0.747225    1.52899   -0.694691   -0.645261   0.412564 
C  3.59036  -1.13464     1.67867    1.42319    -0.049531  -0.234816 
C  4.50555  -0.907385    0.62171   -0.12674    -0.0697576  0.73075  
N  5.88217  -1.3347      0.746702   0.564075   -0.0854725  1.73914  
O  6.38575  -1.35096     1.87914   -1.02689     0.144965  -0.901059 
O  6.51132  -1.67052    -0.225886  -0.322787    0.139823  -0.750458 
C  4.07844  -0.261226   -0.535984   1.28521     0.0535346  0.139015 
C  2.76046   0.0869562  -0.640389   0.600216    0.272452   0.175699 
C -2.31904   0.769632   -0.0639697 -1.79253     0.239024  -0.290847 
C -3.53844   1.24341    -0.486681   0.46237     0.915499   0.0749545
H -7.09323   1.68177     0.851561  -0.705761    0.0662663  0.0822034
H -6.67598  -0.00794773  0.849955  -0.092625   -0.623317   0.87018  
H -7.92078   0.474549   -0.236356  -0.481362    0.234317  -0.484338 
H -5.83092   2.91555    -1.63043   -0.137835    0.529566   0.168877 
H -5.38109   1.54224    -2.63427   -0.178898    0.102501   0.554323 
H -7.08078   1.78711    -2.27108    0.616551    0.0531762  0.785653 
H -5.40337  -1.38282     0.441316  -0.049554   -0.303216   0.33831  
H -3.28296  -2.24785     1.13251    0.268403    0.356737  -0.588783 
H -0.546743 -1.83858    -0.0406565  0.962459   -0.480307  -0.668552 
H  0.282393  1.07819    -0.246741  -0.0542549   0.234221  -0.0265175
H  1.53248  -1.03736     2.24654    0.0153255   0.0617788  0.41199  
H  3.99084  -1.64921     2.57196   -0.516525    0.396044  -0.572589 
H  4.83249   0.00380856 -1.30193   -0.669342   -0.404654   0.4013   
H  2.50664   0.52512    -1.57166   -0.643101    0.397693  -0.51236  
H -1.49229   1.42228    -0.152123   0.477686    0.390582  -0.0555839
H -3.64884   2.2792     -0.882533   0.187117   -0.99642    0.290572 
36
Energy=-232.164500646 Properties=species:S:1:pos:R:3:forces:R:3
C -6.25553   2.49971   -0.366088  -0.315018   -1.54197   -0.58665  
N -5.95099   1.08211   -0.211174  -0.00115589  0.594674   0.839892 
C -7.01843   0.119849  -0.0635491  0.414568   -0.598981   1.08627  
C -4.61698   0.737094  -0.150793  -0.408087   -0.360165  -0.763228 
C -3.59219   1.55336    0.331453  -1.01389    -0.279452   0.367704 
C -2.28732   1.13555    0.312367   1.19076     1.73586    0.571536 
C -1.89818  -0.014099  -0.299415  -0.459247   -2.90271   -2.28465  
C -0.615867 -0.746196  -0.419568   0.561503    1.45269    2.00541  
C  0.46569  -0.0230452 -0.116103  -0.0791767   1.2358     1.80627  
C  1.83321  -0.23305    0.382824   0.53788    -1.72882   -2.68512  
C  2.34316  -0.735121   1.56264   -0.83968    -0.39588    0.437836 
C  3.62192  -1.23218    1.65505    1.45956    -0.188937  -0.400904 
C  4.45131  -1.23005    0.506788  -0.255773    0.187533   1.06997  
N  5.79022  -1.76954    0.608825   0.688272   -1.25046   -1.46387  
O  6.12214  -2.63151   -0.217678  -0.867099    0.996212   0.613766 
O  6.56205  -1.37041    1.44519   -0.4236      0.427396   0.590819 
C  3.97817  -0.690598  -0.687081   1.46056    -0.174021   0.0980506
C  2.69302  -0.226007  -0.729036   0.662708    0.128605   0.148726 
C -2.91664  -0.747555  -0.958152  -0.906369    0.493784   0.773739 
C -4.24629  -0.415759  -0.848451  -0.0949766  -0.675907  -0.45437  
H -7.0406    2.51303   -1.12164   -0.332423    0.527073   0.258671 
H -5.38014   2.91747   -0.792205   0.768443    0.673262  -0.523349 
H -6.47586   3.04411    0.529061  -0.548569    0.107972   0.602448 
H -7.56945  -0.0248829 -0.978838  -0.349382    0.157051  -0.383091 
H -6.60005  -0.872854   0.220012  -0.05632     0.653028  -0.224257 
H -7.72362   0.355973   0.775337   0.462333    0.268374  -0.671602 
H -3.87144   2.44241    0.862287   0.121661    0.326592   0.0346459
H -1.55672   1.85345    0.730426  -0.270169   -0.652835  -0.0701153
H -0.610018 -1.82432   -0.354768  -0.123878    0.107036  -0.43987  
H  0.321594  1.05213   -0.0455248 -0.374854    0.225264  -0.314144 
H  1.64318  -0.857944   2.37014    0.0653274   0.0973408  0.411568 
H  4.05588  -1.6714     2.57259   -0.572437    0.390932  -0.551183 
H  4.67833  -0.599195  -1.53969   -0.672969   -0.264052   0.498887 
H  2.39405   0.11826   -1.686     -0.641179    0.393805  -0.495058 
H -2.67972  -1.60212   -1.53331    0.381745   -0.654975  -0.377417 
H -5.03377  -1.01179   -1.36457    0.830931    0.488887   0.472663 
36
Energy=-232.018659124 Properties=species:S:1:pos:R:3:forces:R:3
C -6.7217     1.32526   -0.388919    1.15329   -0.775751   0.142582 
N -6.04482    0.250781   0.329021   -0.750855   0.348265   0.773886 
C -6.81233   -0.620811   1.18833     0.673469  -0.015694   1.06929  
C -4.68126    0.126037   0.163413   -0.669236  -0.536999  -0.541958 
C -3.79809    1.1778    -0.087282   -0.675742  -0.101886   0.617605 
C -2.46092    0.947724  -0.278788    0.139179   2.19559   -0.473603 
C -1.94354   -0.304903  -0.381919    0.376387  -2.09509    0.212653 
C -0.526418  -0.65277   -0.446512    0.181007   0.168928   0.679142 
C  0.424388   0.273074  -0.29294     0.209814   3.64909   -2.191    
C  1.90506    0.440537  -0.428865   -1.05638   -3.8333     2.02953  
C  2.92435    1.12138   -1.06258    -0.811464   1.08133   -0.224765 
C  4.24971    0.839175  -0.828858    0.991847  -0.431055   0.825076 
C  4.58918   -0.184769   0.0891248   0.332772   0.73691   -0.756692 
N  5.98643   -0.450408   0.356607    0.0693833 -1.85804    0.589275 
O  6.26178   -1.55103    0.855705   -0.675564   0.934728  -0.35053  
O  6.84672    0.351339   0.088962   -0.244353   0.740714  -0.357583 
C  3.58132   -0.917504   0.711638    1.26436   -0.661504   0.239972 
C  2.28007   -0.583973   0.457314    1.77936   -0.605729   0.358966 
C -2.87366   -1.37269   -0.319866   -0.229532   0.579122   0.523313 
C -4.19727   -1.1741    -0.00568967  0.0666166 -0.792409  -0.0989789
H -6.6377     1.06502   -1.44371    -0.565955   0.223366  -0.219642 
H -6.09721    2.16093   -0.204321    0.245047   1.34      -0.14919  
H -7.70904    1.57507   -0.0588473  -0.466073  -0.428654   0.119019 
H -7.38317   -1.34785    0.633461   -0.45008   -0.186087  -0.286381 
H -6.1315    -1.19171    1.86024    -0.217501   0.345472  -0.498384 
H -7.48109   -0.0701607  1.8999      0.369738  -0.0914119 -0.829119 
H -4.1664     2.17756    0.0352047   0.117533   0.327697  -0.191107 
H -1.8482     1.85154   -0.456599   -0.213641  -0.672092   0.28794  
H -0.311574  -1.70559   -0.336998    0.115892  -0.116595  -0.617456 
H  0.0883377  1.30613   -0.252899   -0.80059    0.203828  -0.0681883
H  2.63626    1.98505   -1.63544     0.165951   0.0589276 -0.554911 
H  5.09444    1.38234   -1.29203    -0.817085  -0.253662   0.227908 
H  3.86815   -1.78303    1.33943    -0.222144   0.774258  -0.264951 
H  1.57709   -1.15323    1.01       -0.666754  -0.246081   0.143386 
H -2.56218   -2.36937   -0.483651    0.482942  -0.756597  -0.119354 
H -4.91112   -2.02798    0.0497222   0.79835    0.750422  -0.0457473
36
Energy=-233.629026911 Properties=species:S:1:pos:R:3:forces:R:3
C -2.88853   0.442219  -4.08125  -0.118735  -1.21992   -0.331901  
N -2.81593  -0.203056  -2.79249   0.0999361  0.12938   -0.528043  
C -3.95169  -0.958701  -2.32156   0.473196   0.280925   0.885117  
C -1.70036   0.0155522 -2.01521   0.0798046  0.607301   1.89902   
C -0.374304 -0.17393   -2.42064   0.0493663 -0.928848  -0.516042  
C  0.695336 -0.0432803 -1.56014   0.4182     0.355393  -0.236804  
C  0.536862  0.452339  -0.263904 -0.712971  -0.462256   0.00465447
C  1.56868   0.519723   0.719984 -0.685356   0.960173   0.310152  
C  2.76842  -0.0327376  0.619026  1.10163   -0.253322   0.157984  
C  3.83399   0.014377   1.59257  -0.357528   0.0670889 -0.469022  
C  3.73393   0.611778   2.84814  -0.24585   -0.33152   -0.360923  
C  4.76952   0.504373   3.71686   1.26187    0.225217   0.215304  
C  6.00186  -0.0631103  3.34821  -0.562219  -0.402867  -0.947039  
N  7.09416  -0.106482   4.25845  -0.527912   0.45952    0.068687  
O  6.87491   0.236305   5.40585   0.116485  -0.0936855  0.107214  
O  8.17442  -0.433461   3.8249    0.443585  -0.237804  -0.0483049 
C  6.14233  -0.603714   2.05188  -0.691401   0.305471   0.632508  
C  5.04098  -0.563875   1.21612   0.811659  -0.39936   -0.297951  
C -0.772511  0.737562   0.153033 -0.895828  -0.151014  -0.823415  
C -1.86254   0.500787  -0.670096  0.80907   -0.0218389 -0.972816  
H -3.54642   1.28667   -4.07614  -0.544899   0.701434   0.222774  
H -3.28462  -0.24698   -4.8523    0.284793   0.0848054  0.238652  
H -1.90738   0.78      -4.36277   0.350076   0.0595092 -0.18471   
H -3.76225  -1.17405   -1.25229  -0.272293  -0.0263941 -0.499026  
H -4.90512  -0.428393  -2.40855   0.151178   0.108264  -0.0812978 
H -4.02217  -1.90614   -2.85447  -0.0524507 -0.105393  -0.147722  
H -0.158297 -0.655308  -3.37958  -0.253347   0.474636   0.108447  
H  1.70876  -0.248617  -1.93427  -0.618508   0.0244701  0.188279  
H  1.27203   1.11517    1.58479   0.26683   -0.279637  -0.00963462
H  3.04386  -0.588809  -0.263213 -0.182051  -0.0632921 -0.160607  
H  2.83468   1.11146    3.13264  -0.310272   0.128601   0.166675  
H  4.72049   0.978593   4.66595  -0.0672994  0.143478   0.715577  
H  7.06538  -1.0658     1.76483   0.204593  -0.0174397 -0.0908151 
H  5.10214  -0.981394   0.208122  0.142147   0.0508958  0.389322  
H -1.00195   1.15709    1.11582   0.294339   0.0292528  0.264859  
H -2.83677   0.815529  -0.3494   -0.259843  -0.201228   0.130844  
36
Energy=-231.225511369 Properties=species:S:1:pos:R:3:forces:R:3
C  1.65823   4.83113  -3.22362   -0.861656   0.649054   -0.277611  
N  0.582325  4.20065  -2.49731   -0.187398  -0.171801   -0.252886  
C -0.659303  4.90245  -2.27237    0.82906    0.74589     0.668229  
C  0.799027  2.94721  -1.96971   -0.159794  -1.02034     1.74833   
C  1.26289   1.83325  -2.67868   -0.504157   0.387858   -0.650706  
C  1.3544    0.576669 -2.11807    0.379538  -1.64087     0.873924  
C  1.14808   0.3665   -0.7527    -2.72874    0.414615    3.01891   
C  0.662204 -0.628574  0.42822    1.67816   -1.26881    -4.52317   
C  1.66822  -1.18402   1.08714    0.320188  -0.74395     0.501563  
C  1.68874  -2.48832   1.70804   -0.36979    0.673118    1.06348   
C  0.75718  -3.49966   1.47839    0.408071   0.715414   -0.31358   
C  0.925484 -4.70367   2.07897    0.389073  -0.855346    1.27644   
C  1.92531  -4.92838   3.04149    0.0936015  1.57443    -0.661547  
N  2.01405  -6.18534   3.70213    0.287213  -0.289869    0.78151   
O  1.59298  -6.25181   4.84248    0.038532   0.0526492  -0.37502   
O  2.56323  -7.0853    3.11025   -0.117559  -0.188749   -0.163461  
C  2.82941  -3.88649   3.34067   -0.740076  -0.677133   -0.612278  
C  2.69276  -2.69792   2.64663    0.656862  -0.115139    0.444055  
C  0.764676  1.47913   0.0119624  0.0661113  2.48308    -1.18012   
C  0.561428  2.72157  -0.568384   0.83165    0.0520438  -1.00345   
H  2.58249   4.79705  -2.68461    0.583197  -0.208532    0.544128  
H  1.44683   5.90431  -3.39685   -0.142866  -0.590015   -0.00359452
H  1.79716   4.32983  -4.16457    0.18547   -0.0435672  -0.714022  
H -0.356069  5.87598  -1.8412    -0.579857  -0.020307   -0.0843914 
H -1.24762   5.08775  -3.17646    0.191223  -0.175867   -0.109076  
H -1.28133   4.38404  -1.54373    0.120941  -0.0800015  -0.140712  
H  1.35291   1.8764   -3.76863    0.307065   0.21406     0.439671  
H  1.6865   -0.263766 -2.74461   -0.328613   0.369006    0.2491    
H -0.313217 -1.10947   0.340192   0.301542   0.439138   -0.0731401 
H  2.61103  -0.669196  1.1846     0.129218   0.135287   -0.391507  
H -0.054493 -3.33639   0.804742  -0.271025   0.00431648 -0.282     
H  0.208958 -5.47477   1.93737   -0.396669  -0.564107   -0.261391  
H  3.61503  -4.05065   4.05046    0.115609   0.0525504   0.216668  
H  3.37839  -1.86893   2.83849   -0.137431  -0.411049    0.0482151 
H  0.616859  1.43537   1.07585   -0.0359734 -0.119182    0.165955  
H  0.35713   3.56505   0.0623622 -0.350717   0.222129    0.0334816 
36
Energy=-232.894051855 Properties=species:S:1:pos:R:3:forces:R:3
C  5.74772  -1.02448     -3.53386   -0.227238   1.2561     -0.30332  
N  5.50367  -0.374664    -2.26866   -0.14402    0.0602891  -0.13666  
C  6.56301   0.32331     -1.57871    0.642994  -0.910341   -0.601336 
C  4.26059  -0.509721    -1.69163   -0.797702  -0.549172    1.87213  
C  3.03879  -0.22211     -2.31065    0.349499   0.80053    -0.660408 
C  1.83336  -0.272873    -1.6428    -0.100117  -0.346947   -0.325129 
C  1.7355   -0.778963    -0.344614   0.476843   2.27386    -0.773184 
C  0.501326 -0.494188     0.374556   0.291924  -2.48164     0.87109  
C -0.318474  0.53525      0.526045   0.76902    0.380771   -0.0256458
C -1.47059   0.630485     1.39769   -0.322846  -0.51306    -0.481066 
C -1.62273   0.0140817    2.63877    0.57643    0.297873   -0.665787 
C -2.76626   0.211373     3.34025   -1.53836    0.138994    0.115435 
C -3.8683    0.897429     2.80043    0.903126   0.287177   -1.0737   
N -5.08476   1.03463      3.52502    0.237271  -0.277524    0.575749 
O -4.99037   1.24464      4.72047   -0.0620128 -0.0179708  -0.0764912
O -6.12405   0.888197     2.9248    -0.22226    0.189146   -0.235007 
C -3.75485   1.46155      1.5115     0.416477  -0.453242    0.870608 
C -2.54551   1.32492      0.854324  -0.540295   0.568919   -0.319672 
C  2.93195  -1.16081      0.281766   0.381802  -0.00119715 -0.379493 
C  4.15894  -1.00573     -0.344508  -0.722952  -0.0118628  -1.32833  
H  6.68528  -1.54073     -3.55438    0.672923  -0.371358    0.268531 
H  5.78826  -0.28783     -4.35976   -0.154616  -0.184498    0.0501199
H  4.96501  -1.73797     -3.71908   -0.352135  -0.178298   -0.1308   
H  7.48636   0.00772621  -2.10161   -0.170282   0.356624    0.42729  
H  6.49929   1.4155      -1.6087    -0.253115  -0.0753966  -0.130934 
H  6.62957  -0.000357466 -0.540734   0.026624   0.103275    0.06556  
H  3.0225    0.274043    -3.2861     0.226195  -0.513583    0.120467 
H  0.914834  0.00729305  -2.1785     0.519692  -0.0173683   0.362654 
H  0.315048 -1.46162      0.84341   -0.831104   0.282088    0.807357 
H -0.124568  1.46961      0.0232526  0.212731   0.0694853  -0.335552 
H -0.828899 -0.571881     3.0459     0.32709   -0.184941    0.160284 
H -2.90952  -0.274569     4.27373   -0.0324299 -0.157284    0.721429 
H -4.57518   2.01239      1.09727   -0.191482   0.026184   -0.14646  
H -2.41028   1.75615     -0.140601  -0.191828  -0.0547636   0.361807 
H  2.96533  -1.59629      1.26404   -0.357496   0.0464479   0.278919 
H  5.03988  -1.39208      0.130591   0.181645   0.162683    0.199544 
36
Energy=-232.725287403 Properties=species:S:1:pos:R:3:forces:R:3
C  0.789099    1.65268    5.64162  -0.275975    0.704698   0.0338876 
N  0.778514    2.25561    4.3305   -0.0823601  -0.366534   0.436821  
C  0.720252    3.69354    4.22232  -0.385536   -0.350906  -0.878871  
C  0.732109    1.42905    3.23     -1.24519    -0.0314091 -1.71511   
C  1.60452     0.365626   2.97171   0.85165     0.394872   0.57087   
C  1.57458    -0.356077   1.79701  -0.136158   -0.374967   0.330882  
C  0.558428   -0.180764   0.85485   2.43787     1.57341   -0.141989  
C  0.859659   -0.697509  -0.49326  -2.79125    -0.954714   0.635426  
C  1.80116    -0.625999  -1.42236   0.236689    0.372876   0.546715  
C  1.77639    -1.22852   -2.7347    0.0885698  -0.226274   0.297379  
C  0.664181   -1.84398   -3.30704   0.28929     0.565895   0.469608  
C  0.743215   -2.30175   -4.58096   0.818304   -0.974157  -0.986519  
C  1.95077    -2.3112    -5.30089   0.190746    0.764151   1.33991   
N  2.00424    -2.86252   -6.61126   0.250942   -0.559634  -0.176888  
O  1.71491    -4.03789   -6.74133  -0.189617    0.32663    0.0501528 
O  2.39074    -2.13925   -7.4997    0.0861232   0.142786  -0.209204  
C  3.10463    -1.76008   -4.70312  -1.16689    -0.0323869 -0.273791  
C  2.97565    -1.21626   -3.43794   0.663605    0.102875  -0.23808   
C -0.389103    0.820224   1.11915   0.0974662   0.171902   0.439168  
C -0.298017    1.62489    2.24431   0.769823   -1.12763    0.690143  
H  0.669459    0.589787   5.598    -0.00455787 -0.579739  -0.32112   
H -0.0527373   2.02834    6.25531   0.312458    0.103417  -0.192732  
H  1.72205     1.86788    6.13079   0.483139    0.167203   0.568984  
H  0.42399     3.91606    3.1791    0.181045    0.126871   0.530214  
H -0.00255677  4.16009    4.89886   0.0182168  -0.234813   0.0266306 
H  1.70369     4.12739    4.39902   0.15192     0.109743   0.115643  
H  2.48942     0.218541   3.59882  -0.539904   -0.0254719  0.163264  
H  2.31742    -1.1517     1.641    -0.309861    0.560906  -0.00807543
H -0.0494292  -1.28546   -0.628633  0.047852   -0.356144  -1.26448   
H  2.70402    -0.0627233 -1.24629   0.0871693   0.196786   0.288105  
H -0.249098   -1.9147    -2.75915  -0.358617    0.0441715  0.137815  
H -0.0857031  -2.799     -5.02107  -0.615902   -0.17692   -0.36272   
H  4.02604    -1.73314   -5.24921   0.224949   -0.0525077 -0.0461011 
H  3.84081    -0.768729  -2.94262  -0.193427   -0.17802   -0.330311  
H -1.23138     1.01253    0.479455  0.0198267  -0.137186  -0.444732  
H -1.09005     2.31673    2.45663  -0.0124085   0.310216  -0.0808886 
36
Energy=-230.962108474 Properties=species:S:1:pos:R:3:forces:R:3
C -1.97758   -4.98341   0.501353  0.57989    -0.263772  -1.04377  
N -0.689971  -4.40444   0.80043  -0.27792    -0.376383   0.0977654
C  0.193397  -5.10145   1.70407   0.426696    0.947569  -0.021922 
C -0.397133  -3.15633   0.297524  0.617825    1.64064    0.896279 
C -0.483405  -2.77838  -1.04725  -0.00847207 -0.745746  -0.353411 
C -0.0704496 -1.54443  -1.50385   0.185644    1.06196   -0.547835 
C  0.306513  -0.526341 -0.624998  4.8235      0.802601   2.25017  
C  1.67308    0.496861 -0.651583 -4.88938    -0.938439  -3.31503  
C  2.06678    1.45621   0.172682 -1.13811    -0.168946   0.439132 
C  2.49386    2.80498  -0.148702  1.50687    -0.630562  -0.464462 
C  1.91459    3.68412  -1.06245  -0.191726   -0.898581   0.526781 
C  2.46632    4.90949  -1.24332   1.16877     0.859996  -0.149438 
C  3.68763    5.2768   -0.651643 -0.21259    -1.08298    0.681014 
N  4.27975    6.54465  -0.907552 -0.427663   -0.0928079 -0.487177 
O  3.57206    7.39341  -1.41833   0.0854913   0.0827752  0.080132 
O  5.45238    6.68201  -0.646951  0.334771    0.148823   0.204806 
C  4.3253     4.36498   0.216924 -0.856304    0.306979  -0.366121 
C  3.69483    3.15745   0.45658   0.755171    0.452782   0.559608 
C  0.322962  -0.839743  0.742904 -0.96328    -1.84721    0.814889 
C  0.01736   -2.11304   1.19798  -0.944496   -0.0957605 -0.904815 
H -2.27312   -5.72104   1.21864   0.0790881  -0.324582   0.623845 
H -1.96332   -5.50035  -0.477929 -0.130118    0.190419   0.123908 
H -2.71892   -4.20473   0.492419 -0.406934    0.322704  -0.157247 
H  1.03446   -4.41257   1.91302  -0.29262    -0.475816   0.0155907
H -0.272948  -5.38299   2.65333  -0.130433    0.0774754 -0.109927 
H  0.593126  -5.9948    1.22582   0.0226016  -0.182735  -0.0353627
H -0.669992  -3.53336  -1.8174   -0.363715    0.224869   0.403184 
H -0.126286  -1.32834  -2.58058   0.268929   -0.220894   0.477884 
H  1.75609    0.589251 -1.73557   0.737697    0.565431   0.100789 
H  2.00218    1.32235   1.24102  -0.210925   -0.0999894  0.261294 
H  1.02366    3.40669  -1.58066  -0.363522   -0.13313   -0.174536 
H  2.05423    5.57954  -1.95695  -0.366812    0.534196  -0.330373 
H  5.24178    4.64053   0.698671  0.247877    0.0131582  0.0110733
H  4.14763    2.42685   1.13136  -0.0317087   0.364782  -0.197932 
H  0.561393  -0.120454  1.50539   0.107171    0.205671  -0.141311 
H -0.0463315 -2.28831   2.25452   0.258729   -0.224492   0.232525 
36
Energy=-231.276557273 Properties=species:S:1:pos:R:3:forces:R:3
C  2.64005   -2.40192   5.10146   -0.660956   -0.622673    0.437098 
N  1.40205   -2.18649   4.39182    0.00181125  0.428144   -0.142416 
C  0.183818  -2.84808   4.79642    0.780721   -0.528097    0.699267 
C  1.42608   -1.40173   3.26044   -0.58029    -0.132732   -2.0476   
C  1.95153   -0.107257  3.17711   -0.323365    0.03723     0.863662 
C  1.84633    0.669518  2.04256    0.0618697   0.936077   -1.63253  
C  1.35412    0.151198  0.842537  -3.31852    -1.74683    -1.77553  
C  0.548699   0.415077 -0.545704   2.59889     3.38945     2.83418  
C  1.33155    0.445518 -1.61387    0.234282    0.462378   -0.77907  
C  1.1598     1.25045  -2.80235   -0.745103   -1.1722     -0.428125 
C  0.411046   2.42343  -2.88512    0.447161   -0.500682    0.52268  
C  0.369022   3.10061  -4.05914   -0.32657    -0.0765157  -1.54357  
C  0.933815   2.58901  -5.24061    0.255472   -1.01438     0.915787 
N  0.796032   3.27369  -6.48023    0.567551    0.395892    0.0702013
O  1.7977     3.35282  -7.16763   -0.163696   -0.210363   -0.151179 
O -0.268875   3.78284  -6.7421    -0.281185    0.0695098  -0.0155023
C  1.63001    1.36227  -5.18727   -0.165836    0.962266    0.526666 
C  1.73719    0.737031 -3.95818    0.538799   -0.244395   -0.78281  
C  0.89589   -1.17518   0.862305   0.485813   -1.52981     2.21159  
C  0.89501   -1.92389   2.02902    0.984294    0.44806     0.691398 
H  3.49239   -2.31788   4.45928    0.339921    0.174577   -0.602196 
H  2.68021   -3.42324   5.52772   -0.197096    0.441528   -0.0960157
H  2.73597   -1.6743    5.8872     0.237276    0.300616    0.718889 
H  0.377093  -3.17349   5.83678   -0.397664    0.0538578  -0.410724 
H -0.718382  -2.22861   4.78501    0.394105    0.170019   -0.150668 
H  0.014012  -3.73437   4.18631   -0.246404   -0.2385     -0.0490593
H  2.26346    0.416711  4.08601    0.236596   -0.441954   -0.30934  
H  2.24391    1.69461   2.05949   -0.348637   -0.426881    0.054043 
H -0.390086   0.968765 -0.495048   0.307781   -0.341705    0.166425 
H  2.23773   -0.138583 -1.64674    0.228276    0.0330867   0.339868 
H -0.0878944  2.80166  -2.02067   -0.120196    0.201031    0.333908 
H -0.220375   3.97982  -4.14654   -0.254064    0.690942   -0.032214 
H  2.09115    0.972816 -6.0725     0.00437768 -0.14449    -0.197241 
H  2.27746   -0.208654 -3.86927   -0.160504    0.331693   -0.208788 
H  0.532732  -1.68213  -0.0133293 -0.0708422   0.00950185 -0.184741 
H  0.621648  -2.96035   1.98376   -0.344062   -0.163643    0.153643 
36
Energy=-230.903132079 Properties=species:S:1:pos:R:3:forces:R:3
C  1.94115     5.38477   2.47497   0.780519   0.41356   -0.930666 
N  1.564       4.72568   1.24782   0.512542  -0.535681  -0.140777 
C  0.938785    5.45773   0.171448  0.240841   0.777428   0.692032 
C  1.71404     3.35919   1.16639  -1.25495   -1.59965   -0.388662 
C  2.8924      2.65128   1.42911   0.514315   0.588746  -0.104027 
C  3.0089      1.29278   1.22284   0.209561  -1.28613    0.0105011
C  1.90367     0.503662  0.896133 -2.20857   -0.929062  -4.68752  
C  1.7325     -0.680327 -0.321174  2.79306    0.110217   4.47299  
C  0.701073   -1.42471  -0.69105  -0.793306   1.33625   -0.753772 
C  0.556226   -2.78608  -1.21153   1.33939   -0.347719   0.168371 
C  0.844461   -3.28974  -2.47905   0.122496   0.875643   0.683042 
C  0.928658   -4.63163  -2.65485  -0.749795  -1.41819    0.193148 
C  0.592878   -5.54361  -1.63891  -0.170313   1.20586    0.48753  
N  0.607292   -6.9435   -1.89327   0.135169  -0.100279   0.699011 
O -0.128908   -7.63586  -1.21447   0.0141687  0.04531   -0.171749 
O  1.39621    -7.36001  -2.70934   0.03116   -0.120394  -0.421814 
C  0.224079   -5.04534  -0.37077   0.232612   0.0453395 -1.059    
C  0.235228   -3.67399  -0.190989 -0.354938  -0.388978   0.603915 
C  0.681095    1.16676   0.708351 -0.242516   2.06066    0.6459   
C  0.583199    2.54629   0.803766  0.860106   0.0383407  0.991251 
H  1.13434     5.94348   2.90257  -0.796561   0.295476   0.184202 
H  2.75759     6.11299   2.30311  -0.0393346 -0.236438   0.0645522
H  2.25584     4.64524   3.18917   0.198263  -0.251041   0.188079 
H  1.4512      6.43905   0.163434 -0.325538  -0.229667  -0.258349 
H  1.02554     5.0091   -0.823057  0.182831  -0.217127   0.481342 
H -0.11422     5.62305   0.396043 -0.311207   0.147129  -0.141403 
H  3.83084     3.1908    1.59101  -0.460808  -0.0418733  0.343892 
H  3.97733     0.80634   1.40909  -0.377091   0.291242  -0.334221 
H  2.74719    -1.07733  -0.264059 -0.164646  -0.548203  -0.806019 
H -0.28529    -0.995327 -0.769451 -0.436043   0.44938    0.682719 
H  1.03629    -2.62177  -3.28917   0.186331   0.273033  -0.290751 
H  1.11848    -5.03188  -3.62016   0.314331  -0.282594  -0.602677 
H -0.00667846 -5.72729   0.422733 -0.118984  -0.125145   0.145844 
H -0.0322939  -3.2458    0.778138  0.185935  -0.274189  -0.242813 
H -0.237052    0.651422  0.491452  0.076704  -0.265061  -0.082425 
H -0.384118    3.00629   0.742667 -0.125749   0.2438    -0.32167  
36
Energy=-231.694791699 Properties=species:S:1:pos:R:3:forces:R:3
C -2.87215  -4.22207     0.97881   -0.390503   0.594142    -0.285559  
N -2.49785  -2.86602     1.301      0.890975  -0.0309373    0.277142  
C -3.32187  -2.05839     2.16934   -0.439271  -0.888928     0.0532418 
C -1.39069  -2.32371     0.687382   0.395924   1.54518     -1.16375   
C -0.113391 -2.89495     0.657461  -0.0539308 -0.543873     0.655777  
C  0.980708 -2.2494      0.120929   0.490981  -0.186929    -0.657133  
C  0.851791 -1.04864    -0.580882   0.478909   3.20037      3.50179   
C  2.0505    0.00729516 -0.393893  -0.697143  -3.02068     -3.29269   
C  2.38705   1.21566     0.0319611 -0.857004  -0.609702     1.26738   
C  3.53549   2.04525    -0.291681   0.132472  -0.372907    -0.634743  
C  4.86016   1.62186    -0.388482  -0.856582  -0.284489    -0.12816   
C  5.78021   2.44781    -0.945233   0.665344   1.36902      0.130356  
C  5.48028   3.77527    -1.29805   -1.0666    -0.448626     0.482737  
N  6.49352   4.64385    -1.79154   -0.54102    0.00645417  -0.529414  
O  6.134     5.74622    -2.16254    0.222075   0.0852597    0.13951   
O  7.6205    4.21455    -1.87793    0.394303  -0.000551303  0.103916  
C  4.15836   4.24194    -1.13314    0.662703  -0.795542    -0.0270875 
C  3.21786   3.35071    -0.649164  -0.322597   0.733159     0.0374343 
C -0.431827 -0.485233   -0.648304  -0.945868  -0.435148     0.535311  
C -1.5151   -1.07306    -0.0136656  0.579083  -1.30807     -0.35218   
H -2.02174  -4.86075     0.856905   0.656474  -0.221469     0.0366568 
H -3.41966  -4.25809     0.0168581 -0.0845512  0.0470911    0.285423  
H -3.48681  -4.62406     1.76405   -0.361964  -0.185037     0.284062  
H -3.61548  -2.73748     2.99289   -0.0724682  0.479775    -0.0837225 
H -2.83876  -1.17525     2.5989     0.225678  -0.370002    -0.373555  
H -4.22372  -1.7491      1.64247   -0.305902   0.219491     0.0417372 
H  0.1054   -3.77921     1.26422   -0.31999    0.0625481   -0.429872  
H  1.96459  -2.73812     0.168889  -0.45812    0.37824      0.224603  
H  2.61532  -0.516805   -1.16639    1.50616    0.853244     0.0280694 
H  1.82827   1.69487     0.820344  -0.754056   0.08855     -0.00930775
H  5.13373   0.642409   -0.0642766  0.0599473 -0.419402     0.0407294 
H  6.79873   2.15166    -0.999615   0.66164   -0.234335    -0.213819  
H  3.90648   5.24183    -1.42421   -0.0450518  0.21417      0.0222826 
H  2.18016   3.66662    -0.516841   0.362661   0.00937078  -0.162953  
H -0.647819  0.415484   -1.1939     0.36827    0.292371    -0.0387245 
H -2.49433  -0.661222   -0.163743  -0.180975   0.178203     0.234515  
36
Energy=-231.501481306 Properties=species:S:1:pos:R:3:forces:R:3
C  6.77308  -1.83959    -0.71298   -0.0708522 -0.202983   0.67106  
N  5.95164  -1.0444      0.167743   0.277503   0.613765  -1.09918  
C  6.56406  -0.336368    1.26667   -0.308359  -1.10699    0.616844 
C  4.58899  -1.03636    -0.0311829 -1.68342   -0.349591   1.15785  
C  3.94316  -0.75198    -1.23978    0.708456   0.506226  -0.4001   
C  2.57205  -0.651889   -1.34801   -0.147976  -0.546391  -0.37179  
C  1.72646  -0.994317   -0.290324   0.638381   3.69692    0.811831 
C  0.375696 -0.281508   -0.330183  -0.830909  -3.03661   -0.0323881
C -0.261382  0.853297   -0.0829735  1.74115    1.82111   -0.782173 
C -1.64625   1.36258    -0.11637   -0.406723  -2.40188    0.114595 
C -2.32651   2.23873    -0.960749   1.35977   -0.62329    0.215638 
C -3.68137   2.27772    -0.921825  -1.43841    0.0772542  1.04068  
C -4.42454   1.57278     0.0411624  1.57078   -0.549415   0.431418 
N -5.84084   1.68353     0.116144  -0.512738   0.169581  -0.700277 
O -6.46828   1.30468    -0.855914   0.0648314  0.0742218  0.183013 
O -6.32505   2.1856      1.10372    0.0441896 -0.155254   0.23082  
C -3.74134   0.740137    0.953507  -0.252986   0.83489   -0.746805 
C -2.36661   0.646795    0.833185  -0.776245  -0.359794   0.675901 
C  2.33643  -1.36973     0.916594   0.592204   0.112886  -0.0114487
C  3.71479  -1.36279     1.0644     0.221757  -0.350821  -1.51317  
H  6.3394   -1.94681    -1.6858    -0.405548   0.110453  -0.520761 
H  6.88986  -2.86733    -0.317338   0.145543   0.231229   0.0548815
H  7.73822  -1.37855    -0.822255   0.52345    0.109532  -0.0121402
H  6.63111  -1.07753     2.08629    0.342278   0.4801     0.275106 
H  7.56922   0.0388582   1.05057   -0.24409   -0.162019  -0.267623 
H  5.94067   0.491068    1.60331   -0.0477808 -0.0568562 -0.158046 
H  4.51715  -0.374493   -2.09183    0.0286557 -0.473488   0.243925 
H  2.13211  -0.383023   -2.31926    0.23434    0.0859457  0.59074  
H -0.151307 -1.20247    -0.584248  -1.60555    0.435674  -0.236661 
H  0.288824  1.75542     0.133531   1.16386    0.12343    0.219125 
H -1.78467   2.83984    -1.65669    0.204066   0.168131  -0.380096 
H -4.21288   2.96051    -1.53773   -0.325103   0.322891  -0.560899 
H -4.29503   0.173632    1.67492   -0.0824659 -0.0693215  0.220528 
H -1.79913   0.00477976  1.51135   -0.38637    0.111042  -0.248617 
H  1.77989  -1.68729     1.77975   -0.442943   0.167436   0.0445509
H  4.14428  -1.74184     1.97153    0.107268   0.191991   0.243671 
36
Energy=-233.270084892 Properties=species:S:1:pos:R:3:forces:R:3
C  2.55515     5.36104   1.88471  -1.2619      0.192356    0.0447531
N  2.08109     4.14541   2.50121   0.283192    0.509092   -0.200945 
C  1.8046      4.14205   3.91764   0.203073   -1.00772    -0.209039 
C  2.01027     3.00566   1.73153   0.705843   -1.91922     0.34027  
C  1.34503     2.88973   0.505684 -0.920554    0.61604     0.193555 
C  1.21714     1.69096  -0.163834  0.220911    0.0780163  -0.459604 
C  1.88996     0.541351  0.256501 -0.762641    0.853946    0.52588  
C  1.63815    -0.737529 -0.332994  1.39334    -0.696219    0.15644  
C  0.594844   -1.14698  -1.03913  -0.770903    0.0192117   0.674415 
C  0.286348   -2.48047  -1.52564   0.868339   -0.0161436  -0.555524 
C  0.306579   -3.68161  -0.818386 -0.0305458   1.05754     0.0736117
C  0.00976788 -4.83584  -1.46516   0.290956   -0.915259   -1.2207   
C -0.176476   -4.88866  -2.85768  -0.0105409   1.27684     0.334866 
N -0.424444   -6.12715  -3.51213   0.492044   -0.106964    0.167032 
O  0.0276718  -7.13423  -2.99883  -0.213431    0.0384345   0.0313133
O -1.02333    -6.09061  -4.56182  -0.222648   -0.0710005  -0.324035 
C -0.123116   -3.68813  -3.59817  -0.326525   -0.49498     0.901039 
C  0.0898413  -2.51232  -2.90161  -0.318752   -0.0385611  -0.866503 
C  2.64067     0.639216  1.43824   0.0349236   0.82123     0.284643 
C  2.6805      1.81221   2.176    -0.423052    0.678154   -1.11571  
H  3.35649     5.81147   2.43327   0.63198     0.0941371   0.553337 
H  1.75353     6.1236    1.83649   0.118736   -0.162229   -0.14205  
H  2.90741     5.13841   0.893575  0.0268339  -0.028946   -0.412348 
H  1.76343     3.07925   4.22484  -0.0623468   0.564335    0.0835283
H  2.56424     4.65131   4.51883   0.0361421   0.00799324 -0.233704 
H  0.833272    4.59364   4.1156   -0.132265    0.156266    0.0627897
H  0.707219    3.70477   0.149508  0.563367    0.0115249   0.0986563
H  0.644326    1.66275  -1.10206   0.25218     0.0179792   0.579913 
H  2.50307    -1.37613  -0.147083 -0.428081   -0.519492   -0.0938762
H -0.231334   -0.48136  -1.23359  -0.00417661  0.421323   -0.0349678
H  0.513611   -3.6824    0.228709  0.0274473   0.0309813   0.423313 
H  0.0493808  -5.76235  -0.94741  -0.172567   -0.616699    0.363891 
H -0.291691   -3.7071   -4.65607   0.0749452  -0.0151504  -0.233831 
H  0.126947   -1.55868  -3.43388  -0.0367039  -0.405855    0.0472979
H  3.22551    -0.173636  1.8292   -0.0460002  -0.389039   -0.168971 
H  3.33627     1.87405   3.02285  -0.0806228  -0.0419266   0.331266 
36
Energy=-233.891440547 Properties=species:S:1:pos:R:3:forces:R:3
C -3.03145    2.50461    3.03349  -0.106387  -0.37058   -0.273926  
N -1.73397    2.95394    2.62673   0.244165   0.849936   0.468244  
C -1.18623    4.16224    3.24674   0.310563  -0.45385   -0.136081  
C -0.977589   2.25417    1.73386   0.637416   0.985526   0.110257  
C -1.07909    0.882151   1.61021  -0.988279  -1.10211    0.453738  
C -0.235888   0.144802   0.833529  0.563126  -0.464803  -0.0680652 
C  0.794685   0.749663   0.105615  0.365169  -0.724019  -0.240164  
C  1.80018   -0.0190807 -0.634408 -0.425024   1.73732   -0.30891   
C  1.84134   -1.33986   -0.804969  0.467511  -0.230694   0.00969057
C  2.8792    -2.05363   -1.51671  -0.40549    0.755182   0.0192439 
C  3.87289   -1.40586   -2.26887  -0.213554   0.253423   0.304921  
C  4.80871   -2.13069   -2.94082   0.70908   -0.421927  -0.744023  
C  4.74218   -3.53474   -2.9077    0.145063   0.159469  -0.00739083
N  5.65651   -4.34932   -3.65054  -0.396395  -0.490072  -0.052014  
O  6.40336   -3.79459   -4.43044   0.219872  -0.0346496  0.0140733 
O  5.5824    -5.56889   -3.49997   0.254161   0.85693   -0.118861  
C  3.77686   -4.19035   -2.15533  -0.0720099  0.497788   0.0111841 
C  2.84596   -3.4338    -1.4671    0.69751   -0.83895   -0.141671  
C  0.847224   2.14034    0.165752  0.0320035  0.380155   0.142915  
C  0.0324618  2.89654    0.982618 -0.222113  -0.63883   -0.308162  
H -3.72831    3.31664    3.08499  -0.211078   0.829633   0.346195  
H -3.06074    1.94888    3.97307   0.205423   0.0323267  0.147059  
H -3.455      1.88057    2.25701   0.0830921 -0.432322  -0.214939  
H -0.082757   4.11573    3.22594  -0.453367  -0.0417117 -0.0272532 
H -1.49185    5.07956    2.74483  -0.153265   0.0460325 -0.167908  
H -1.47781    4.24524    4.29576  -0.184367  -0.228592  -0.0938716 
H -1.8368     0.327142   2.18035   0.314497   0.39443   -0.212629  
H -0.302671  -0.935945   0.880316 -0.0934045  0.1462    -0.14047   
H  2.52817    0.611222  -1.17646  -0.364103  -0.308558   0.528859  
H  1.1034    -1.95156   -0.330453 -0.22962   -0.291257   0.165665  
H  3.8997    -0.324838  -2.27544   0.0836029 -0.137707  -0.129856  
H  5.59232   -1.65127   -3.54239  -0.377382  -0.270994   0.337462  
H  3.81828   -5.26089   -2.18582  -0.278527  -0.264336   0.257151  
H  2.14806   -3.90332   -0.811831 -0.436584  -0.327917   0.0924777 
H  1.56461    2.66653   -0.431239  0.357367   0.0985044 -0.19456   
H  0.13992    3.96641    0.954151 -0.0786715  0.05102    0.171622  
36
Energy=-233.154351543 Properties=species:S:1:pos:R:3:forces:R:3
C  0.440021  -2.52433   -5.08779  -0.551045   0.325472    0.2172    
N  1.50696   -1.76213   -4.51118   1.02934    0.651092   -0.754916  
C  2.56206   -1.24683   -5.38667  -0.540725  -0.489867   -0.451087  
C  1.55546   -1.45396   -3.18389   0.881192   0.276699   -0.213157  
C  0.408761  -1.28552   -2.43241  -1.40705   -0.309966   -0.0951599 
C  0.426686  -0.836374  -1.14561  -0.0589702  0.545733    0.298701  
C  1.62945   -0.51815   -0.505376 -1.13264    0.336068    0.382837  
C  1.59414    0.105456   0.824064  1.59333   -0.79698     0.533347  
C  0.570476   0.567932   1.54062  -1.25401    0.624021   -0.774546  
C  0.440923   1.22921    2.84384   1.72364   -0.120911   -0.192987  
C  0.121498   2.57786    3.07161  -0.351838  -0.654496   -0.927881  
C  0.271925   3.12032    4.31088   0.0626941  0.467457    1.23121   
C  0.791325   2.32624    5.34844   0.216232   0.260114   -0.482497  
N  1.07422    2.87315    6.64224  -1.08815    0.36232     0.669171  
O  2.10375    2.553      7.20023  -0.137173   0.0460244  -0.23251   
O  0.194048   3.57179    7.14495   0.811229  -0.251073   -0.458977  
C  1.09585    0.987105   5.1442   -0.112556   0.472094   -0.0813337 
C  0.91966    0.452365   3.88102  -0.172447   0.0857855   1.20798   
C  2.79062   -0.764445  -1.23432   0.204318   0.101258    0.073499  
C  2.78792   -1.17348   -2.55176  -0.633963  -0.242499    0.479034  
H  0.590126  -3.57978   -4.98225   0.550535  -0.888482   -0.20087   
H  0.211627  -2.2988    -6.13158   0.33163    0.215062    0.138689  
H -0.453408  -2.35433   -4.50074  -0.411615   0.261983   -0.129057  
H  2.0964    -0.823986  -6.29476   0.0686585 -0.0919221   0.298447  
H  3.18131   -0.471821  -4.93646  -0.367396  -0.0875909   0.192203  
H  3.22405   -2.04977   -5.71743   0.101573  -0.132601   -0.0110477 
H -0.578807  -1.47558   -2.87492   0.507833   0.0834381   0.212912  
H -0.517977  -0.616793  -0.661815  0.137395  -0.199153    0.0301581 
H  2.59567    0.0660268  1.28933  -0.423949   0.427443   -0.0763871 
H -0.411958   0.554299   1.11809  -0.559921  -0.0661354  -0.819423  
H -0.276554   3.16417    2.25481   0.125218   0.0435631   0.00892516
H  0.0371448  4.17321    4.51601   0.102948  -0.560222   -0.116073  
H  1.4739     0.465334   6.00066   0.136492  -0.472012   -0.00300453
H  1.06031   -0.591132   3.71302   0.341552  -0.412458   -0.0545336 
H  3.74498   -0.614871  -0.770927  0.322613   0.184754    0.247872  
H  3.7357    -1.34764   -3.02963  -0.0449829  0.00598652 -0.146739  
36
Energy=-233.12053005 Properties=species:S:1:pos:R:3:forces:R:3
C  3.44432   -4.35535  -2.87692    0.16687   -0.6529     -0.16205   
N  3.14296   -4.18962  -1.48604    0.563866   0.0611469   0.329634  
C  3.72657   -5.09346  -0.492249  -0.93024   -0.180329   -0.21521   
C  2.37765   -3.13958  -1.07282   -0.0333978 -0.492229    1.14786   
C  2.3603    -1.93789  -1.75375    0.420693   0.473947   -1.32622   
C  1.72075   -0.829959 -1.28324    0.163632   0.450779    0.328269  
C  1.03384   -0.852    -0.0644426  0.686282   1.09854    -0.589593  
C  0.514329   0.423117  0.455603  -1.43157   -1.43439     0.627283  
C  0.740918   1.69042   0.112344  -0.484069  -1.12795    -0.660467  
C  0.0569226  2.8452    0.670433  -0.135273   0.181097    0.284896  
C -1.30504    3.17371   0.570873   0.638032  -1.10018    -0.298356  
C -1.79026    4.28783   1.18403   -0.333067   1.36632     0.473565  
C -0.904017   5.12773   1.88117   -0.267813  -0.629963   -0.663813  
N -1.35237    6.3579    2.46238   -0.159675   0.581284    1.3454    
O -1.43842    7.34129   1.75576   -0.099781  -0.441569    0.0805224 
O -1.55245    6.34952   3.67704    0.105583  -0.00403339 -1.14458   
C  0.441646   4.80842   2.00346   -0.621449   0.174431   -0.116537  
C  0.909892   3.66283   1.38622   -0.273701   0.705067    0.637571  
C  0.98248   -2.08429   0.582991  -0.125327   0.0617158   0.243097  
C  1.66275   -3.20146   0.144672  -0.216972   0.530846   -0.577412  
H  4.44903   -4.70934  -2.99046    0.961285   0.122363   -0.0589138 
H  3.29694   -3.48638  -3.52166   -0.0312771 -0.154142    0.461737  
H  2.86007   -5.17544  -3.27424   -0.654882  -0.282665   -0.308724  
H  2.94025   -5.79253  -0.155712   0.289314  -0.044936   -0.0401034 
H  4.55788   -5.68432  -0.875141  -0.128591   0.216796   -0.304871  
H  4.07752   -4.56373   0.395771  -0.0546347  0.253249   -0.184085  
H  2.9092    -1.82658  -2.69902   -0.263828  -0.0792156   0.502295  
H  1.85136    0.106242 -1.81346   -0.200733  -0.149123   -0.0136842 
H -0.269693   0.205514  1.20329    0.389396   0.454485   -0.0671316 
H  1.45652    1.90484  -0.653061   0.455605   0.203016   -0.187172  
H -1.96314    2.5087    0.0286263  0.0186769  0.0440821   0.00223758
H -2.84856    4.57293   1.117      0.540455  -0.207319    0.0254809 
H  1.03101    5.50603   2.56443    0.510409  -0.0954061   0.111398  
H  1.91656    3.34397   1.53401    0.521528   0.0592216  -0.0622234 
H  0.405935  -2.18397   1.48053   -0.17244    0.105315    0.412622  
H  1.55463   -4.11257   0.706074   0.187094  -0.0673421  -0.0327321 
36
Energy=-231.845997056 Properties=species:S:1:pos:R:3:forces:R:3
C  7.00725   -0.793099   0.539876   0.397286   0.231842    0.176723 
N  6.07219   -0.0798143 -0.277918   0.327206   0.0778484  -0.865233 
C  6.53384    0.610735  -1.48392   -0.413923  -0.38377     0.0999481
C  4.74188   -0.090893   0.020719  -0.1948     0.81647    -0.787685 
C  4.14905   -1.15756    0.66787    0.595425  -0.862167    0.915922 
C  2.80161   -1.25796    0.847438  -1.75916   -0.333445   -0.469132 
C  1.93185   -0.267065   0.378991  -2.05761   -0.035453   -3.1157   
C  0.439509  -0.342259  -0.28698    1.51862   -1.19939     3.02776  
C -0.439799   0.574795   0.114354  -0.57493    2.0583      0.226472 
C -1.91084    0.645723   0.129923   0.839471  -1.29898    -0.647339 
C -2.79749    1.64269    0.568865   1.48464    0.160039   -0.262737 
C -4.1334     1.39191    0.640276  -1.25578   -0.477058    0.264689 
C -4.60898    0.110436   0.310844   0.511431   0.675526    0.293936 
N -5.99365   -0.225802   0.458076  -1.04666   -0.424411   -0.804969 
O -6.42373   -0.455246   1.5699     0.195516   0.291068   -0.256021 
O -6.64666   -0.331231  -0.580184   0.589332   0.146399    0.957192 
C -3.74814   -0.880755  -0.141047  -0.277956   0.380583    0.105911 
C -2.3966    -0.598847  -0.221536  -1.84313   -0.436397   -0.407047 
C  2.53431    0.846749  -0.201358   0.774877   0.410376   -0.031206 
C  3.89091    0.942322  -0.432616  -0.091512  -0.207276    0.828127 
H  7.94573   -0.885816   0.0316213  0.449965  -0.349257   -0.625298 
H  6.69194   -1.77827    0.889917  -0.0822143  0.164543   -0.281685 
H  7.2659    -0.193254   1.40303   -0.146928   0.225052    0.708645 
H  5.76536    0.523875  -2.27269    0.197661   0.0291412   0.346921 
H  6.73193    1.67014   -1.32516    0.0151942  0.136047    0.179597 
H  7.445      0.158925  -1.88142   -0.0517641 -0.104579    0.252473 
H  4.75896   -1.99647    1.03043   -0.336316   0.500151   -0.137174 
H  2.40217   -2.17834    1.25733   -0.0495982  0.0879834   0.0581364
H  0.064194  -1.28388   -0.726943   0.981404   0.490683    0.303141 
H -0.0843386  1.51236    0.486529   0.773599   0.344596    0.613105 
H -2.40316    2.61906    0.815009  -0.0373575  0.00321836  0.0488922
H -4.84855    2.14977    0.98667    0.431452  -0.351807   -0.206713 
H -4.20997   -1.81845   -0.377954   0.247914  -0.40421    -0.201986 
H -1.7226    -1.3073    -0.646634  -0.0849535 -0.437347    0.0752268
H  1.92661    1.67383   -0.50885   -0.228837   0.153307   -0.270705 
H  4.26597    1.84673   -0.877982   0.202446  -0.0776393  -0.112182 
36
Energy=-232.204910535 Properties=species:S:1:pos:R:3:forces:R:3
C  6.16406    -2.72266    1.49099   0.599769   -0.157061  -0.0715973
N  5.40798    -2.44157    0.306996  0.111497   -0.354898  -0.538658 
C  5.79767    -3.04726   -0.968124 -0.20392     0.618481   0.0468337
C  4.28484    -1.67168    0.376544 -0.113025    0.0209002 -1.25207  
C  3.50156    -1.62631    1.5134    0.401286   -0.201688   1.22016  
C  2.301      -0.982556   1.5596   -1.8994      0.377756  -0.348532 
C  1.78992    -0.319929   0.438209 -1.98159    -1.04374   -2.34375  
C  0.320128   -0.0495234 -0.158818  1.14558     0.575012   3.04925  
C  0.00764816  1.23825   -0.297493  0.302043   -0.705306  -1.179    
C -1.32644     1.80324   -0.473453 -0.414586   -0.0811604 -0.323238 
C -2.05194     2.07338   -1.64539   1.04854    -0.535774   0.155485 
C -3.30393     2.60242   -1.57251  -1.21252     0.670606   0.0461042
C -3.8439      2.91487   -0.312475  0.222289   -0.120657  -0.118459 
N -5.12674     3.53524   -0.1679   -0.085887    0.684504   0.279736 
O -5.85497     3.54797   -1.13913  -0.120419   -0.0362177  0.10215  
O -5.38479     4.0767     0.907165  0.126351   -0.607631  -0.903222 
C -3.14694     2.63834    0.856068  0.111073    0.0887649 -0.463053 
C -1.88302     2.08542    0.759035 -1.10719     0.146079   0.305672 
C  2.61552    -0.296331  -0.683473  0.987366   -0.184997  -0.180166 
C  3.81023    -0.981532  -0.761722 -0.115258    0.539929   0.82504  
H  6.6481     -3.67371    1.39689  -0.0270217  -0.932552   0.0165269
H  5.62241    -2.68993    2.43865  -0.0398074  -0.0177363 -0.435089 
H  7.00062    -2.03866    1.5547    0.30878     0.69002    0.201537 
H  5.42921    -2.41113   -1.79263   0.345972   -0.42101    0.406219 
H  6.87615    -3.1509    -1.08192   0.0289964   0.153956   0.261089 
H  5.3529     -4.03443   -1.10962  -0.0912197  -0.124366   0.214297 
H  3.81316    -2.15522    2.42465  -0.192104    0.336237  -0.487605 
H  1.6903     -1.0913     2.44835   0.00390818  0.120104  -0.0203839
H -0.492257   -0.798576  -0.163774  0.970016    0.221266   0.165418 
H  0.791774    1.9635    -0.352873  0.398973    0.379457   0.340554 
H -1.61144     1.82208   -2.60047  -0.0240699   0.0561477  0.017394 
H -3.89093     2.83056   -2.47204   0.282849   -0.148826   0.477394 
H -3.64951     2.90246    1.7651    0.162136   -0.096725   0.428462 
H -1.35915     1.78081    1.63634   0.26604     0.0886956  0.442699 
H  2.31439     0.261294  -1.54736  -0.217882    0.0566284 -0.325414 
H  4.38468    -0.895577  -1.66704   0.0224438  -0.0542015 -0.0117787
36
Energy=-232.541914342 Properties=species:S:1:pos:R:3:forces:R:3
C  3.20002    5.06589   2.09894   -0.945233     0.0931841   0.228611 
N  3.38273    3.67745   2.40331    1.49981     -0.309876    0.948439 
C  3.94551    3.30478   3.70301   -0.373247     0.551622    0.0187588
C  3.03759    2.689     1.5299     0.561683    -0.731776    0.589022 
C  1.98027    2.82853   0.652039  -0.606306     1.48743    -0.432085 
C  1.52463    1.80629  -0.125989  -0.195927    -0.283156    0.152526 
C  2.11562    0.538949 -0.0772564 -3.0349       0.679685    0.56486  
C  1.17143   -0.481988 -0.712318   3.0816      -0.960693   -0.977026 
C -0.0322317 -1.03366  -0.563704   0.791312     0.714375    1.3216   
C -0.586549  -2.23735  -1.16226    0.941415     0.0565267  -1.01063  
C  0.10639   -3.45902  -1.17266    0.195618     0.667756    0.424653 
C -0.372845  -4.51535  -1.88482   -0.35394     -1.02737    -0.727455 
C -1.54562   -4.35513  -2.64363    0.210861    -0.0259762   0.263021 
N -2.05852   -5.40889  -3.46696   -0.394092     0.195273   -0.577201 
O -1.35822   -6.3856   -3.63833   -0.150003    -0.0803961   0.0824723
O -3.15182   -5.22908  -4.00351    0.84641     -0.324402    0.484555 
C -2.25165   -3.15969  -2.63058    0.365456    -0.13444     0.305749 
C -1.75525   -2.10469  -1.88681   -0.743988    -0.599838   -0.053149 
C  3.23215    0.419397  0.747003  -0.19874     -0.671345   -0.248559 
C  3.67654    1.42927   1.57503   -0.44909      0.347097   -0.97173  
H  3.33185    5.27366   1.0563     0.595512    -0.0890656  -0.726872 
H  3.79217    5.77447   2.68185    0.129967    -0.521132    0.0688404
H  2.15264    5.29189   2.25284   -0.602237     0.522735    0.447536 
H  3.13296    3.25145   4.44944    0.135762    -0.0446468  -0.132914 
H  4.463      2.34614   3.70285   -0.162872     0.231163   -0.123499 
H  4.64883    4.06124   4.05723    0.001569     0.0394518  -0.175175 
H  1.43678    3.78096   0.583291   0.380532    -0.354412    0.114123 
H  0.618123   1.95847  -0.700219   0.171587    -0.0344173  -0.0639782
H  1.82595   -0.842257 -1.5265    -0.633624    -0.765948   -0.0612377
H -0.694229  -0.650604  0.183911  -0.306277     0.479935    0.544355 
H  1.00538   -3.5532   -0.579085  -0.000977253  0.028693   -0.0988722
H  0.151643  -5.47954  -1.91698   -0.307999     0.482       0.0382794
H -3.13874   -3.14257  -3.2318    -0.276999     0.375075   -0.0274709
H -2.31793   -1.20466  -1.78569   -0.183909     0.499345   -0.236312 
H  3.77518   -0.503979  0.767442   0.0502969   -0.487779    0.0655681
H  4.55449    1.24717   2.16919   -0.0390353   -0.00468343 -0.018801 
36
Energy=-232.017182477 Properties=species:S:1:pos:R:3:forces:R:3
C  3.38481    5.50728  -0.411118    0.265249    -0.261658   -0.0353582 
N  2.27419    4.77824   0.123514   -0.93267      0.402365    0.160712  
C  1.04384    5.48852   0.480188    0.733618     0.69973    -0.125402  
C  2.29563    3.41962   0.236308   -0.892706     0.0723995   0.513102  
C  3.03321    2.6285   -0.622831    1.4041       0.355292   -0.733708  
C  2.95764    1.26755  -0.624199   -0.330491    -0.936382   -0.195289  
C  2.11512    0.587234  0.261873   -3.17071     -1.68881    -2.78872   
C  1.36922   -0.763234 -0.359562    3.88957      1.05844     2.18568   
C  0.285065  -1.43889   0.0190434   0.234662     1.03714     1.06754   
C  0.0481199 -2.87255   0.0933383   0.825338    -0.276366   -1.23895   
C  0.90667   -3.74518   0.781932    0.000403555  0.966698    0.0276775 
C  0.743873  -5.09268   0.679852   -0.0727583   -1.34069    -0.270696  
C -0.265993  -5.59983  -0.156717    0.437017     0.267651    0.375065  
N -0.424362  -7.00894  -0.359087   -0.833436    -0.537496   -0.212343  
O  0.555144  -7.66471  -0.649432   -0.0514934    0.120085    0.306982  
O -1.56962   -7.45514  -0.28972     0.964889     0.391776   -0.0547436 
C -1.13376   -4.75101  -0.83066     0.24258     -0.16518     0.456017  
C -0.960395  -3.38523  -0.699434   -0.601476    -0.773695    0.219743  
C  1.43263    1.37943   1.18218    -0.373382     0.173335    0.194682  
C  1.4618     2.7585    1.16629     0.872273    -0.424404    0.00857033
H  3.52217    6.43812   0.101075   -0.347604     0.781758    0.26925   
H  3.34908    5.69342  -1.48656    -0.209744    -0.0114194  -0.124352  
H  4.30312    4.9791   -0.188664    0.215776    -0.464361   -0.11024   
H  1.06545    6.48629   0.00665679  0.0122096   -0.429763    0.10538   
H  0.127198   4.9897    0.16755     0.246167    -0.261      -0.161886  
H  0.980833   5.65312   1.55782     0.0280522   -0.00946009  0.144114  
H  3.68877    3.08699  -1.376      -0.320317    -0.076125    0.421053  
H  3.47481    0.722159 -1.40506    -0.0214694   -0.0238578   0.0948853 
H  2.18426   -1.30665  -0.870924   -0.560845     0.00994987  0.128154  
H -0.53266   -0.910014  0.461215   -0.36961      0.586111    0.421469  
H  1.67407   -3.32652   1.41848     0.0155022   -0.0202954  -0.093905  
H  1.40452   -5.79827   1.20087    -0.355336     0.380474   -0.239502  
H -1.87643   -5.2355   -1.43266    -0.349563     0.244088   -0.242317  
H -1.66193   -2.70882  -1.13211    -0.190898     0.251542   -0.490016  
H  0.832694   0.9119    1.93678    -0.38055     -0.276485    0.108615  
H  0.909488   3.28523   1.92424    -0.0223538    0.178614   -0.091264  
36
Energy=-232.239452353 Properties=species:S:1:pos:R:3:forces:R:3
C  5.70187  -0.649092   3.6169     0.634587   -0.208407   0.100194 
N  5.11496  -1.43122    2.56976   -0.37357    -0.739761   0.171607 
C  5.56883  -2.80231    2.32588    0.551642    0.73704   -0.503508 
C  4.06917  -0.935517   1.84891   -0.0249915  -0.868866  -0.761869 
C  3.16976  -0.0387106  2.39189    0.152409    0.761962   0.955423 
C  2.03811   0.358292   1.74409   -1.74577     0.0812361 -0.864061 
C  1.72267  -0.128851   0.470911  -0.723887   -2.00805   -1.02788  
C  0.467572 -0.256831  -0.416356  -0.115799    1.85603    1.37004  
C  0.133973  0.8698    -1.04457    0.236244    1.8413    -1.11965  
C -1.02708   1.29839   -1.84323   -0.091809   -1.44114    0.789192 
C -1.37074   2.54238   -2.39745    1.3351     -0.466786   0.498743 
C -2.60319   2.73577   -2.94181   -1.44089     0.163455  -0.312636 
C -3.5415    1.68936   -2.90346    0.495833    0.182159   0.358633 
N -4.8892    1.83401   -3.36788   -0.723749    1.48343   -0.325341 
O -5.1984    1.23257   -4.37606   -0.0514214  -0.178925   0.364393 
O -5.6192    2.62908   -2.77587    0.762706   -0.86186   -0.433645 
C -3.2121    0.448492  -2.37481    0.083802    0.375358  -0.208609 
C -1.94857   0.269182  -1.84192   -1.53503    -0.13954   -1.0777   
C  2.66874  -0.969799  -0.110549   0.872352   -0.384006   0.338718 
C  3.79432  -1.41777    0.549257  -0.0069171   0.751429   0.157759 
H  6.02606  -1.29061    4.41127   -0.146266   -0.539077   0.779202 
H  5.09093   0.154398   4.03363   -0.00161555 -0.364522  -0.297734 
H  6.63219  -0.220854   3.26636    0.402753    0.550101  -0.370514 
H  6.45876  -2.75855    1.67293   -0.0405982  -0.190929   0.165682 
H  5.84426  -3.3425     3.23094   -0.0800679   0.322673   0.200222 
H  4.82092  -3.39818    1.79868   -0.124009    0.304418   0.185466 
H  3.32443   0.359834   3.40405   -0.123377   -0.211014  -0.574014 
H  1.32295   0.970296   2.28136    0.0209748   0.0820732 -0.139184 
H -0.219331 -1.12072   -0.470575   1.15255     0.278381   0.579689 
H  0.820012  1.69032   -1.04624    0.762319    0.36338    0.573922 
H -0.628451  3.32859   -2.41348   -0.0519433   0.0387898  0.0222257
H -2.90154   3.69955   -3.37527    0.214298   -0.502135   0.22044  
H -3.99233  -0.28574   -2.40345    0.059128   -0.492226   0.148881 
H -1.63572  -0.694256  -1.50905   -0.2832     -0.280181   0.18291  
H  2.52177  -1.31306   -1.11479   -0.175158   -0.196643  -0.301953 
H  4.47335  -2.058      0.0144567  0.123367   -0.0991496  0.154953 
36
Energy=-232.266547449 Properties=species:S:1:pos:R:3:forces:R:3
C  6.0489   -2.60832   -1.76343   0.187096   -0.947941   -0.337797  
N  4.69008  -2.56457   -2.21871   0.0995285  -0.00823361 -1.04979   
C  4.25256  -3.38161   -3.35256   0.279255   -0.171273    0.458152  
C  3.78182  -1.76546   -1.58982  -0.889373   -0.0737644  -0.849601  
C  3.86289  -1.4937    -0.237928  1.13236    -0.122737    0.703449  
C  2.8913   -0.820784   0.44112  -1.6992      0.5597      0.856009  
C  1.74033  -0.359587  -0.207241 -1.95678    -0.880759   -0.921191  
C  0.313292  0.0732147  0.185531  1.57022     0.474378    1.65656   
C  0.237671  1.31608    0.65966   0.239432    2.09715    -0.043093  
C -0.839238  2.10464    1.28175  -0.186905   -1.53053    -0.193108  
C -0.91389   3.45001    1.6782    1.00017    -0.641696   -0.879125  
C -1.98279   3.89832    2.39175  -1.02421     0.300031    1.00134   
C -2.98887   2.98924    2.76359   0.572613   -0.0196949  -0.0832146 
N -4.09892   3.35279    3.59342  -0.0386955   1.4648      0.76827   
O -5.20805   3.2803     3.10521   0.135632   -0.342531    0.189524  
O -3.85497   3.80654    4.7115   -0.140866   -0.555454   -1.03855   
C -2.93869   1.66013    2.36525   0.0766026   0.420434   -0.0582607 
C -1.85143   1.23004    1.62666  -1.75842     0.446863    0.561912  
C  1.69536  -0.561916  -1.5847    0.641414   -0.470616   -0.682675  
C  2.6465   -1.28124   -2.27814   0.361698    0.476722    0.545335  
H  6.09377  -3.00572   -0.769588  0.054461   -0.0189848   0.949872  
H  6.6354   -1.68819   -1.80683  -0.431005    0.224866   -0.141229  
H  6.56217  -3.36531   -2.34244   0.28673    -0.0208375  -0.425488  
H  3.6142   -4.20516   -2.98581   0.0653997   0.240363   -0.0646022 
H  3.68626  -2.82672   -4.09968   0.126804    0.094555    0.0819402 
H  5.10333  -3.84399   -3.85731   0.024026    0.196306    0.142354  
H  4.71605  -1.85635    0.35183  -0.398965    0.227405   -0.382648  
H  2.9693   -0.750139   1.51982  -0.0240772   0.156193   -0.0460358 
H -0.584849 -0.569108   0.228418  1.23632    -0.0971794  -0.480934  
H  1.08449   1.96295    0.568279  0.956482   -0.0361234  -0.0991453 
H -0.125645  4.12639    1.37727  -0.00867814  0.0228985   0.0555411 
H -2.06398   4.94265    2.72121   0.071267   -0.542754   -0.216129  
H -3.75919   1.05138    2.68909  -0.0680119  -0.488208   -0.133127  
H -1.8258    0.239981   1.23166  -0.166231   -0.341511    0.281789  
H  0.876859 -0.162712  -2.14915  -0.380395    0.047385   -0.120246  
H  2.53203  -1.37634   -3.34342   0.054305   -0.139224   -0.00606514
36
Energy=-231.917362542 Properties=species:S:1:pos:R:3:forces:R:3
C  7.0735   -0.51907   0.447051  -0.0828273  -0.188916    0.163504  
N  6.03864   0.465125  0.340419   0.0971965   1.13852     0.058353  
C  6.37571   1.83601  -0.0493785  0.518215   -0.516307   -0.324455  
C  4.72747   0.140714  0.526456  -0.213876    1.07653    -0.0876085 
C  4.24277  -1.12264   0.248908   0.803104   -1.38313     0.110078  
C  2.91557  -1.43083   0.286861  -1.1434     -0.0765287  -0.339356  
C  1.9565   -0.466911  0.616787  -2.44331     0.81395    -3.63641   
C  0.516006 -0.503311 -0.223759   1.87566    -1.88611     3.55907   
C -0.462272  0.399264 -0.28351    0.554867    1.35944    -0.928449  
C -1.90323   0.24368  -0.521858   0.64884    -0.886703    0.0174224 
C -2.82075   0.964148 -1.30407    1.3955      0.14612     0.0760407 
C -4.14412   0.646787 -1.27883   -1.42582    -0.182805    0.365324  
C -4.58642  -0.381636 -0.428184   0.497624    0.384832    0.0377147 
N -5.96955  -0.719819 -0.268525  -1.26352     0.957363   -0.544139  
O -6.33556  -1.79041  -0.70856    0.123221    0.0211824   0.388914  
O -6.71713   0.130229  0.215281   0.846992   -0.816536   -0.342855  
C -3.69044  -1.11467   0.338378  -0.240871    0.332912   -0.353478  
C -2.34821  -0.785824  0.284714  -1.28928    -0.865908   -0.10057   
C  2.45042   0.785207  0.975372   0.186024    0.45058     0.0388861 
C  3.78476   1.12627   0.896834  -0.357626   -0.920083    0.540552  
H  8.01541  -0.062014  0.674112   0.586761    0.5752     -0.240641  
H  7.19352  -1.17281  -0.419398  -0.0635802   0.113832   -0.210042  
H  6.89708  -1.13826   1.31724   -0.402333   -0.418204    0.205283  
H  6.55661   1.8694   -1.1386    -0.0761293   0.0205802   0.18619   
H  5.60209   2.56674   0.183754   0.10446    -0.360727   -0.0350706 
H  7.29856   2.16476   0.432934  -0.00241229 -0.115507    0.121672  
H  4.92721  -1.92581  -0.0571798 -0.205417    0.464386    0.216341  
H  2.60229  -2.40932  -0.0582114 -0.0396795   0.048782    0.0723566 
H  0.262757 -1.57237  -0.342335   0.100711    0.565918   -0.283146  
H -0.218276  1.43915  -0.228726   0.439855    0.633467    0.326399  
H -2.45161   1.74957  -1.94923   -0.0542992   0.00238934  0.00102819
H -4.88453   1.19748  -1.87405    0.435085   -0.285402    0.273675  
H -4.12534  -1.88475   0.94379    0.290027   -0.326875    0.285742  
H -1.62598  -1.38411   0.792      0.116879   -0.140328    0.466441  
H  1.77153   1.54211   1.31319   -0.355386    0.276252   -0.0835539 
H  4.07328   2.11566   1.2048     0.0387514  -0.0121605  -0.00121378
36
Energy=-234.212534114 Properties=species:S:1:pos:R:3:forces:R:3
C  6.86599    0.532711   -0.303242  -0.0738441    0.0875831   0.0616354 
N  6.05507   -0.657204   -0.338471   0.0780329   -0.133005    0.0536082 
C  6.7078    -1.94377    -0.401723  -0.087036     0.0565933  -0.124459  
C  4.70095   -0.572956   -0.230422  -0.220099     0.0113135  -0.0235944 
C  4.04232    0.6642     -0.0947088  0.114747     0.115833    0.0408686 
C  2.67474    0.746643   -0.0115923 -0.0364732   -0.0156598   0.0270656 
C  1.8615    -0.393868   -0.0441949 -0.0729427    0.112884   -0.0256773 
C  0.423791  -0.365896    0.0321826 -0.070712     0.0685228   0.045118  
C -0.359476   0.728438    0.15692    0.180048    -0.0970218  -0.0633497 
C -1.79707    0.754328    0.216347   0.0762659    0.0703691   0.0710738 
C -2.59972   -0.391445    0.13144   -0.149327     0.0748878  -0.0322978 
C -3.97148   -0.302092    0.190802   0.0687048    0.00218778 -0.00464845
C -4.57706    0.943144    0.354501   0.149052     0.0253305   0.0200244 
N -5.99746    1.02862     0.436846   0.00883465  -0.0682502  -0.0747079 
O -6.63855   -0.00224089  0.333612   0.00705137   0.0189656   0.0199003 
O -6.49353    2.12683     0.600257  -0.0600148    0.106154    0.0296927 
C -3.79844    2.10109     0.44906   -0.127325    -0.236071   -0.0211607 
C -2.43127    1.9988      0.376525  -0.0826754   -0.0492618   0.0181418 
C  2.51835   -1.6211     -0.175053   0.0806648   -0.0678218  -0.0353242 
C  3.88491   -1.71833    -0.270053   0.0438529    0.0371975  -0.00500644
H  7.9106     0.268423   -0.440255   0.012947     0.0129066  -0.0335003 
H  6.76816    1.05114     0.66009    0.0189112   -0.014398   -0.0953198 
H  6.57089    1.21761    -1.10532    0.0716902   -0.00327763  0.0554032 
H  6.43952   -2.57371     0.448521  -0.0210973    0.00164165  0.0693345 
H  6.44445   -2.47629    -1.32331    0.00907666   0.0371008   0.0382469 
H  7.78132   -1.79589    -0.391032   0.112668    -0.0317647   0.0017715 
H  4.61253    1.58211    -0.0404061 -0.0680225   -0.117357   -0.0413019 
H  2.22152    1.71986     0.0835099  0.00597347   0.0550952   0.0170064 
H -0.0461916 -1.34161    -0.0103805  0.0443558    0.0281295  -0.0162623 
H  0.108152   1.70262     0.210257   0.000375883 -0.00578258  0.00451636
H -2.14303   -1.35617     0.0105991  0.0425009   -0.12595    -0.021469  
H -4.59181   -1.18294     0.111112   4.54435e-05  0.0399773   0.0298289 
H -4.29544    3.04792     0.57622   -0.00682769   0.082814    0.0132495 
H -1.82624    2.88757     0.455114   0.0330836    0.0632842  -0.0170991 
H  1.93118   -2.52354    -0.214948  -0.0678578   -0.125731    0.0105816 
H  4.32671   -2.69416    -0.383695  -0.014629    -0.0174182   0.00811109
36
Energy=-233.131104823 Properties=species:S:1:pos:R:3:forces:R:3
C -1.72356    4.27962   2.89606   -0.347868    0.117734    -0.0555211 
N -1.86807    3.44129   1.7337     0.146998    0.0258697   -0.217989  
C -3.00475    3.64768   0.867283  -0.0521837   0.0260527    0.267365  
C -0.912891   2.5255    1.41531    0.269553   -0.27577     -0.0120584 
C  0.240123   2.35008   2.20433   -0.0787295  -0.11447     -0.208465  
C  1.18868    1.40783   1.89386    0.599557   -0.782234    -0.391101  
C  1.06852    0.579436  0.770243  -1.20529    -0.31362     -2.04059   
C  1.87166   -0.499492  0.18756    1.65479    -0.248204     1.33221   
C  1.97005   -1.1254   -1.00625   -1.80817     0.962165     1.13515   
C  2.83316   -2.21042  -1.41845    1.44105    -0.292112     0.212402  
C  2.67653   -3.58056  -1.16859   -0.171584    0.595705     0.0793853 
C  3.64303   -4.48482  -1.54465    0.191861   -0.0213616   -0.267684  
C  4.79032   -4.03868  -2.19948   -0.304833    0.29253      0.119918  
N  5.7797    -4.98227  -2.60251    0.350584   -0.119593    -0.132033  
O  6.89112   -4.56318  -2.87349   -0.190121   -0.0103675    0.0227602 
O  5.4592    -6.15382  -2.66248   -0.0157558   0.0670291    0.0692714 
C  4.96754   -2.67743  -2.46712    0.0782893  -0.489834    -0.00166952
C  4.00066   -1.78469  -2.07592   -0.140699   -0.202729    -0.0592685 
C -0.0753117  0.758481 -0.0135095 -0.692888    0.745448     0.174155  
C -1.03787    1.68959   0.290579  -0.0260608   0.000808632  0.0865853 
H -0.721696   4.16897   3.30086   -0.289922    0.310419     0.0374465 
H -2.44136    4.00234   3.67979   -0.00607546  0.0507213   -0.103282  
H -1.87861    5.33062   2.62989   -0.0462131  -0.0574934    0.0225336 
H -2.79629    3.32195  -0.153578  -0.0335691   0.233982     0.228961  
H -3.8859     3.10533   1.23016    0.0151622  -0.0138322    0.00384783
H -3.24278    4.70472   0.845874  -0.0925127   0.266188    -0.00417801
H  0.40554    2.97267   3.07362    0.20818    -0.361853    -0.118193  
H  2.04843    1.31026   2.53644    0.171196   -0.0301623    0.0652566 
H  2.56747   -0.765463  0.97485    0.620329   -0.665989    -0.172473  
H  1.26978   -0.869044 -1.79013   -0.0760269   0.254043    -0.191862  
H  1.79398   -3.93536  -0.669496  -0.175397    0.0158215    0.145225  
H  3.53006   -5.5395   -1.33986    0.00427601  0.0278111   -0.0255053 
H  5.86373   -2.36405  -2.97537    0.072553    0.0543727   -0.033314  
H  4.12948   -0.735076 -2.28534    0.00533279  0.0631541    0.0383996 
H -0.213657   0.135485 -0.881558  -0.11844     0.0605422    0.0118974 
H -1.90234    1.76622  -0.347519   0.0426222  -0.170772    -0.0175871 
36
Energy=-234.034862326 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72902   0.109583    1.42581     0.12384     0.0868445   -0.0193664  
N  6.1115    0.050404    0.125839    0.233841   -0.0888785   -0.141712   
C  6.95837   0.0125175  -1.04321    -0.106311    0.181605     0.0252606  
C  4.75954  -0.0489839   0.00442378 -0.301369    0.0405463    0.00361447 
C  3.9137   -0.0874735   1.12952     0.164363   -0.0304292    0.072396   
C  2.54907  -0.162127    1.00231    -0.182745    0.100725    -0.113845   
C  1.92478  -0.216984   -0.250859    0.222494    0.358496     0.238285   
C  0.497009 -0.221507   -0.450061   -0.575383   -0.180383     0.114214   
C -0.457369  0.254468    0.380146    0.760233    0.218505    -0.199926   
C -1.88221   0.250508    0.170965   -0.318361   -0.407272    -0.00324607 
C -2.48966   0.284059   -1.09162     0.0477206  -0.0664189    0.141849   
C -3.85831   0.228023   -1.22161    -0.117325    0.108575     0.0854596  
C -4.65725   0.119454   -0.0840585   0.285905    0.000908594  0.038044   
N -6.07335   0.040258   -0.225558   -0.214475    0.0968775   -0.0534887  
O -6.57957   0.555966   -1.20643     0.132594   -0.104932     0.00819399 
O -6.70097  -0.53315     0.644019    0.0354563   0.0240169    0.0985607  
C -4.07554   0.0767888   1.1871     -0.197492   -0.0653332   -0.328846   
C -2.70926   0.145409    1.303       0.019743    0.146436    -0.0959822  
C  2.76724  -0.182563   -1.36609    -0.00369619 -0.173503    -0.00989244 
C  4.13335  -0.0972086  -1.25451     0.0941028  -0.0104705    0.0964338  
H  6.29134  -0.647228    2.07041     0.100637   -0.171129     0.183656   
H  6.57391   1.09009     1.89581     0.0597244  -0.0548092   -0.0487371  
H  7.80501  -0.0787479   1.34673    -0.265994    0.0643602   -0.000240652
H  6.81828  -0.908344   -1.61251    -0.0380592  -0.0818878   -0.0124399  
H  6.75647   0.862652   -1.7056      0.025614   -0.0365585    0.0492996  
H  7.99461   0.065554   -0.730439    0.112003    0.0201339   -0.00567489 
H  4.33251  -0.0711899   2.12701    -0.0950301   0.0643357   -0.125809   
H  1.94794  -0.180869    1.89668    -0.079447   -0.0489687    0.0545209  
H  0.192742 -0.722311   -1.36184    -0.122243    0.151141    -0.10682    
H -0.156074  0.74535     1.29601     0.118477   -0.142328     0.133768   
H -1.88304   0.362188   -1.97467     0.152117    0.0195706   -0.109628   
H -4.32843   0.268216   -2.19342    -0.00925272 -0.0151392    0.0322218  
H -4.71912  -0.00846857  2.04629    -0.0194786  -0.0246743    0.0895088  
H -2.25551   0.106659    2.28012     0.029819    0.0273712    0.0607016  
H  2.32907  -0.21199    -2.34992    -0.0563974  -0.00349986  -0.131677   
H  4.72385  -0.0601698  -2.15467    -0.0156242  -0.00383168  -0.0186557  
36
Energy=-233.038334264 Properties=species:S:1:pos:R:3:forces:R:3
C -2.95923    -1.39753    3.90234    0.103505    0.0807507   0.0406506
N -2.6642     -1.64477    2.51434   -0.397166   -0.0923542   0.229761 
C -3.66005    -2.30509    1.70336   -0.0380926   0.0766655   0.128437 
C -1.50156    -1.19783    1.96576    0.376272    0.0781592  -0.186667 
C -0.544678   -0.495569   2.72338   -0.261643   -0.16033     0.0121608
C  0.637871   -0.068742   2.17259    0.865957    0.132704   -0.6223   
C  0.951635   -0.296494   0.82616   -1.32144    -0.247343   -1.59189  
C  2.07578     0.0815146 -0.028617   1.86022     0.867646    0.770332 
C  2.20188     0.728142  -1.2087    -2.05778     0.437108    0.470777 
C  3.33104     1.28193   -1.93338    1.61577    -1.14865     0.666465 
C  3.55405     2.58798   -2.39026   -0.65174    -0.589417    0.250602 
C  4.74828     2.93992   -2.97609    0.398492   -0.277841   -0.249581 
C  5.76172     1.99097   -3.10477   -0.759905   -0.280175    0.379218 
N  7.00423     2.36378   -3.69538    0.985676    0.306105   -0.340428 
O  7.95193     2.55559   -2.95416   -0.396457   -0.182462   -0.124501 
O  7.05076     2.47716   -4.90527   -0.192181   -0.0139686   0.27978  
C  5.56712     0.682621  -2.65045    0.383203    0.536746   -0.300107 
C  4.36641     0.341968  -2.07851    0.233251    0.287554   -0.0856988
C -0.00194533 -0.990521   0.075368  -0.631064   -0.084702    0.242111 
C -1.18458    -1.43297    0.615355  -0.199239   -0.146236    0.189931 
H -3.97968    -1.69983    4.11943   -0.00769145 -0.0181843   0.01648  
H -2.85981    -0.330951   4.145     -0.0481065  -0.140957   -0.0126229
H -2.2812     -1.97102    4.54333   -0.0240754   0.0491561   0.0879663
H -3.30397    -3.26499    1.32452    0.0493837  -0.103339    0.0436268
H -4.585      -2.47721    2.26648    0.340761    0.0772435  -0.0479235
H -3.89224    -1.66952    0.856854  -0.237734    0.103282   -0.328285 
H -0.734288   -0.266834   3.76375    0.0893743  -0.0657885  -0.140579 
H  1.33862     0.45776    2.79976    0.114571    0.125785    0.0391973
H  2.97197    -0.170565   0.526385   0.713684    0.365794   -0.156155 
H  1.30916     0.971352  -1.76947   -0.674253    0.106281    0.298646 
H  2.78183     3.32806   -2.29109   -0.18091     0.118827    0.0823726
H  4.91618     3.94255   -3.34161   -0.0546833  -0.0111979   0.0545709
H  6.36916    -0.0271348 -2.76294    0.0371951  -0.121352    0.0227156
H  4.21352    -0.663515  -1.72104   -0.00459064 -0.020028   -0.0124675
H  0.202641   -1.19685   -0.962101  -0.0199684  -0.00930184 -0.0904851
H -1.86974    -1.97454   -0.0152077 -0.00860936 -0.0361784  -0.0161086
36
Energy=-233.394293624 Properties=species:S:1:pos:R:3:forces:R:3
C  6.603     1.70402   -1.20106    0.114822   -0.0979297  -0.0262714 
N  6.02962   0.939466  -0.123357   0.348247    0.082446    0.252139  
C  6.85157   0.631102   1.02321   -0.032      -0.112979   -0.143906  
C  4.71654   0.582294  -0.149198  -0.495727   -0.159784   -0.0752387 
C  3.87307   0.930849  -1.2215     0.407763    0.00754976  0.0718654 
C  2.55573   0.546891  -1.25573   -0.764026   -0.201083    0.360696  
C  1.97581  -0.20024   -0.221959   0.973133    0.761356    0.795523  
C  0.590582 -0.590833  -0.0510484 -1.77227     0.119899   -1.00096   
C -0.500341  0.176726   0.166603   1.78801     0.123965   -0.856831  
C -1.89513  -0.184935   0.0933346 -0.857173   -0.931574    0.685539  
C -2.52038  -0.776376  -1.01279    0.455388    0.185681    0.329371  
C -3.83805  -1.16855   -0.956568  -0.474878    0.15568     0.216183  
C -4.56246  -0.992388   0.221714   0.723641    0.239642   -0.0145695 
N -5.92196  -1.41639    0.281917  -0.826288   -0.362294    0.110923  
O -6.21108  -2.28931    1.08113    0.218521    0.334093   -0.0799636 
O -6.71857  -0.890386  -0.471462   0.299361   -0.0732447   0.0022536 
C -3.95981  -0.411252   1.34205   -0.437466   -0.32574    -0.366799  
C -2.64776  -0.0137981  1.26842    0.0988654   0.0910644  -0.297544  
C  2.81458  -0.541532   0.84325    0.120498   -0.0585751  -0.194579  
C  4.137    -0.173676   0.886183   0.27559     0.0704744  -0.172559  
H  6.02907   2.6148    -1.34573   -0.0124837   0.31072    -0.09877   
H  6.58834   1.13776   -2.14207    0.0716598   0.023279    0.10578   
H  7.63785   1.97659   -0.968099  -0.259173   -0.121781   -0.0590599 
H  6.34502   0.875569   1.95882   -0.00894952  0.0708787  -0.0228304 
H  7.12136  -0.431472   1.04347   -0.0106465  -0.00487067  0.022901  
H  7.76515   1.21146    0.968504   0.121361    0.0580271   0.0409428 
H  4.25194   1.52619   -2.04166   -0.0509284  -0.15163     0.0633946 
H  1.95663   0.834183  -2.10434   -0.142827    0.0343719  -0.05814   
H  0.454991 -1.65108   -0.230532  -0.295477   -0.174744    0.129509  
H -0.366558  1.23342    0.356483   0.242111    0.138834    0.0937546 
H -1.96975  -0.921521  -1.92362    0.183028   -0.0269151  -0.11332   
H -4.32525  -1.61145   -1.81303    0.0369692   0.00465051  0.00796559
H -4.54512  -0.289658   2.23776    0.0188215   0.0185472   0.120472  
H -2.17668   0.428983   2.13108    0.0333501   0.0358681   0.035793  
H  2.41289  -1.12475    1.65521   -0.0714475  -0.0330498   0.122192  
H  4.7318   -0.481874   1.72973   -0.0193787  -0.030833    0.0141373 
36
Energy=-233.097525401 Properties=species:S:1:pos:R:3:forces:R:3
C  0.222094   0.633017   5.64465   -0.338597    0.0602533   0.220558 
N -0.567211   0.955579   4.48374   -0.0752071  -0.0151561  -0.20316  
C -1.90498    1.46449    4.67533    0.0918642  -0.166492    0.24869  
C -0.0368593  0.85646    3.23421    0.202079   -0.112551   -0.402212 
C  1.28735    0.427593   3.02137   -0.150492    0.225712   -0.0158975
C  1.81027    0.304676   1.75827   -0.0675336  -0.13536    -0.62441  
C  1.06116    0.61074    0.614436  -0.726689   -0.833217    0.836947 
C  1.45789    0.382583  -0.759183   1.2025     -0.185593   -1.34763  
C  1.81217   -0.755666  -1.39597    0.289083   -1.29029     1.50598  
C  2.36549   -1.05997   -2.70567   -0.582087    1.98813    -0.775432 
C  3.12802   -2.13968   -3.17154   -0.419737    0.295318    0.75919  
C  3.56027   -2.19149   -4.4768    -0.180886    0.198517   -0.387096 
C  3.22346   -1.16493   -5.35821   -0.232378    0.0290292   0.655036 
N  3.65605   -1.23137   -6.71471    0.24319    -0.123469   -0.808617 
O  3.27618   -2.17282   -7.38826    0.104978    0.132062    0.348345 
O  4.38517   -0.349039  -7.1255    -0.23565     0.00445153  0.175033 
C  2.45747   -0.0798155 -4.92022    0.393701   -0.223064   -0.363074 
C  2.04269   -0.0350265 -3.61224    0.276292   -0.138959   -0.628414 
C -0.251994   1.04005    0.828924   0.166622    0.148946   -0.0115341
C -0.792132   1.1576     2.08606    0.247098   -0.0403809   0.112904 
H  1.16883    0.202307   5.33157   -0.231946    0.0229056   0.369502 
H -0.290146  -0.0970614  6.2857    -0.0394455   0.148447   -0.10232  
H  0.425733   1.53624    6.22964   -0.0252803  -0.0156491   0.0828549
H -2.29216    1.9292     3.76657    0.108723   -0.0446206   0.433136 
H -2.59539    0.668112   4.97761    0.0434607  -0.0226027  -0.0124646
H -1.88659    2.2124     5.45938   -0.0473117   0.221051    0.260243 
H  1.9273     0.196645   3.86266    0.0890439   0.0177919  -0.398819 
H  2.82744   -0.0354208  1.65198    0.102183   -0.0460113  -0.092999 
H  1.55015    1.32531   -1.28593   -0.0313043   0.0883131  -0.308932 
H  1.7309    -1.69675   -0.868427  -0.105132   -0.0301793   0.781096 
H  3.38846   -2.93835   -2.5021     0.0531583  -0.134313    0.196983 
H  4.16015   -3.01612   -4.83342   -0.0500149  -0.00492519  0.0512624
H  2.21274    0.696742  -5.62502   -0.0497412   0.101855   -0.0377774
H  1.44681    0.796067  -3.27113    0.00881564 -0.0437469  -0.118691 
H -0.867616   1.27621   -0.0231378 -0.0856225   0.00717395 -0.118699 
H -1.8155     1.48031    2.1805     0.0522635  -0.0833774  -0.279573 
36
Energy=-233.707550512 Properties=species:S:1:pos:R:3:forces:R:3
C  6.75631   1.24318   -0.359481    0.228546   -0.0344673    0.212145  
N  6.10344  -0.0405038 -0.333877    0.0555466  -0.0734692    0.155447  
C  6.92672  -1.22681   -0.35269     0.0968156   0.204615     0.0957625 
C  4.75049  -0.126685  -0.213364   -0.27748    -0.0719758   -0.00210553
C  3.93826   1.02013   -0.124669   -0.0415346  -0.0365355   -0.0016136 
C  2.57204   0.929294  -0.0288194  -0.101845   -0.128639     0.0370248 
C  1.91293  -0.306825  -0.00106401  0.21989     0.186687     0.0304311 
C  0.483536 -0.459765   0.0833414  -0.833267    0.349441    -0.0926093 
C -0.437927  0.528686   0.105751    1.18355    -0.103338    -0.710546  
C -1.8785    0.43881    0.0929685  -0.811431   -0.645067     0.672444  
C -2.64908  -0.160598  -0.912603    0.327008    0.0833713    0.221507  
C -4.01384  -0.279494  -0.784025   -0.159267    0.119635     0.0963814 
C -4.64312   0.186831   0.369527    0.338848    0.0482666   -0.0365173 
N -6.05493   0.0452394  0.505147   -0.192251   -0.0221505    0.169958  
O -6.56516   0.397933   1.55376     0.0519735  -0.00415247  -0.108665  
O -6.67332  -0.427507  -0.429175   -0.00248042  0.0131634   -0.0045488 
C -3.89609   0.782462   1.39091    -0.278617   -0.0865976   -0.266991  
C -2.53655   0.905294   1.24446    -0.0351077   0.0866874   -0.211231  
C  2.72215  -1.44382   -0.0853268  -0.0163401   0.0143595    0.0110646 
C  4.08919  -1.3683    -0.192379   -0.192007    0.229212     0.0141371 
H  7.01767   1.49992   -1.38203     0.126927    0.16212     -0.270387  
H  7.67859   1.23375    0.236896   -0.207529   -0.108868    -0.0509496 
H  6.08783   2.01599    0.0347063   0.536942   -0.218437    -0.0281616 
H  7.64285  -1.21644   -1.17656    -0.0201557   0.186189    -0.0382752 
H  7.48161  -1.33867    0.58638     0.0202001   0.0716634   -0.0166585 
H  6.28356  -2.09096   -0.470999    0.402518   -0.0471984   -0.0745355 
H  4.38531   2.00539   -0.117958   -0.321342   -0.113076    -0.0872795 
H  1.99738   1.83928    0.0285257  -0.0106371   0.0648257    0.0295713 
H  0.147061 -1.48807    0.14731    -0.103466    0.0143665   -0.0605217 
H -0.103586  1.55628    0.0526872   0.175101    0.105795     0.189171  
H -2.1735   -0.527989  -1.80295     0.175466   -0.0645389   -0.118678  
H -4.61065  -0.728389  -1.56464     0.00682645 -6.25193e-05  0.041284  
H -4.41076   1.13168    2.27001    -0.00874945  0.0145467    0.0910011 
H -1.95533   1.35801    2.03147     0.0542493   0.0218109    0.0342662 
H  2.25636  -2.41529   -0.0781262  -0.0573587  -0.133959     0.0183449 
H  4.65275  -2.28319   -0.267992   -0.329544   -0.0842236    0.0603338 
36
Energy=-233.557101223 Properties=species:S:1:pos:R:3:forces:R:3
C  3.99426    0.172841  -5.07991   0.0323961   0.0745802   -0.0787129  
N  4.34745    0.524763  -3.72856  -0.0562193   0.0778295   -0.298114   
C  5.70279    0.944457  -3.45962  -0.127648    0.126974     0.00773613 
C  3.4018     0.543052  -2.74987  -0.335188    6.47175e-05  0.344553   
C  2.05851    0.209446  -3.0088    0.245107    0.244464    -0.0682567  
C  1.11307    0.204519  -2.01377  -0.275666    0.0512344    0.766943   
C  1.42908    0.542816  -0.691319  1.32724    -1.01176     -0.395207   
C  0.595788   0.428216   0.493595 -1.55398     0.0555524    0.436607   
C  0.280168  -0.610499   1.29863   0.964593    0.572318    -0.967039   
C -0.631727  -0.597858   2.41228  -0.411274    0.033624     0.261976   
C -1.08042    0.573101   3.03821   0.0318792  -0.176884    -0.0621763  
C -1.97499    0.520737   4.08235  -0.0204692  -0.121134     0.189387   
C -2.45853   -0.712472   4.51768   0.257987   -0.0129541   -0.318743   
N -3.40131   -0.759486   5.58567  -0.186461    0.0041091    0.397819   
O -3.31449    0.0819975  6.46242   0.0119306  -0.0155283   -0.259977   
O -4.23847   -1.64135    5.5672    0.129031   -0.0486979   -0.0533212  
C -2.0321    -1.89532    3.90525  -0.284001    0.344696     0.188637   
C -1.13024   -1.82933    2.87221   0.141468    0.159703    -0.0541668  
C  2.76269    0.877407  -0.437911 -0.0954781  -0.0127128   -0.0846606  
C  3.72163    0.876374  -1.42097   0.0405369   0.0283412   -0.351159   
H  4.79821   -0.40175   -5.53086   0.125499   -0.111418    -0.0562118  
H  3.8283     1.0684    -5.69373  -0.0499117  -0.0395816   -0.0016319  
H  3.08342   -0.435275  -5.08759   0.470611    0.0953348   -0.158369   
H  6.24437    1.19271   -4.37437  -0.266338   -0.0411857    0.000365625
H  5.71818    1.82032   -2.80016  -0.00188919 -0.0492834   -0.236303   
H  6.22652    0.13666   -2.96203   0.361069   -0.222025     0.196482   
H  1.74275   -0.039882  -4.01318  -0.146682    0.0834119    0.278463   
H  0.100701  -0.0662699 -2.26554  -0.134022   -0.0552073    0.0459109  
H  0.0959561  1.37762    0.646949 -0.28104     0.111752     0.416772   
H  0.770165  -1.56205    1.14052  -0.0231416  -0.070395    -0.21494    
H -0.718219   1.52861    2.70703   0.0801662   0.125686    -0.0586892  
H -2.31064    1.42166    4.57503  -0.0141883  -0.0290386   -0.0072145  
H -2.42451   -2.83207    4.26327  -0.0159982  -0.0946949   -0.00876732 
H -0.803075  -2.73768    2.39262   0.0475107  -0.0585095   -0.0054004  
H  3.0524     1.13411    0.567546  0.0326184   0.00519543   0.137398   
H  4.73417    1.13029   -1.15518  -0.0200435  -0.0238617    0.0700113  
36
Energy=-233.499096046 Properties=species:S:1:pos:R:3:forces:R:3
C  3.9176    -0.412378 -5.00235  -0.0955534 -0.0291907  -0.238955 
N  3.43584   -1.44364  -4.11966  -0.097178   0.170026   -0.0561779
C  3.74982   -2.81825  -4.4316    0.212258   0.184594   -0.111342 
C  2.76328   -1.1206   -2.98135  -0.160435   0.0414934   0.187985 
C  2.50342    0.217068 -2.62655   0.0116868 -0.0317481   0.0722022
C  1.80269    0.537711 -1.49071   0.0273975 -0.0117338   0.273145 
C  1.31965   -0.445531 -0.617149  0.309407   0.0445923  -0.0376402
C  0.624754  -0.190925  0.619956 -0.587324   0.599748    0.575617 
C  0.711191   0.917518  1.38841   1.2853     1.5098     -0.121881 
C  0.0811642  1.36088   2.622    -1.22296   -1.81874    -0.309159 
C  0.375219   2.41253   3.50053   0.287823  -0.30689    -0.678737 
C -0.386056   2.63015   4.62585  -0.201015  -0.270165    0.186519 
C -1.47796    1.80504   4.89245   0.302095  -0.0941827  -0.427791 
N -2.27484    2.04475   6.04967  -0.437723   0.13305     0.434123 
O -3.47332    2.19849   5.89367   0.218362  -0.205629   -0.1044   
O -1.71611    2.09047   7.12883   0.10697    0.097269   -0.174291 
C -1.79701    0.753036  4.02783  -0.145624   0.342204    0.279195 
C -1.02195    0.539945  2.91484  -0.430748   0.187562    0.713271 
C  1.58252   -1.77262  -0.96987  -0.144842  -0.0281638  -0.123127 
C  2.27287   -2.10895  -2.1084   -0.0270467  0.099002   -0.061844 
H  4.9872    -0.283965 -4.86345   0.339451   0.108701   -0.0611599
H  3.42811    0.548491 -4.79382   0.190531  -0.51155    -0.365745 
H  3.73127   -0.685238 -6.04654  -0.0243795  0.00170532  0.109324 
H  2.91872   -3.32383  -4.92694  -0.104183   0.00607395 -0.0905374
H  4.63263   -2.88957  -5.07798  -0.194114   0.201127    0.119665 
H  3.96418   -3.34084  -3.50673   0.209833  -0.205911    0.0410252
H  2.86795    1.02585  -3.24592  -0.167818  -0.0196463   0.294111 
H  1.62513    1.57771  -1.27055  -0.0476875  0.0773967   0.0507783
H -0.0626641 -0.976142  0.912545  0.212583  -0.175778    0.0515591
H  1.40443    1.69796   1.10402   0.454718  -0.079255   -0.584039 
H  1.211      3.05732   3.30156   0.192715   0.122736   -0.0967915
H -0.15184    3.43157   5.31135   0.0139011 -0.0115873  -0.0521938
H -2.64698    0.134005  4.26028  -0.0911722 -0.0725043  -0.0152812
H -1.26728   -0.265706  2.24187  -0.0852079  0.0619151   0.155639 
H  1.22033   -2.56174  -0.331995 -0.0154595 -0.108479    0.0976787
H  2.42867   -3.15174  -2.32899  -0.0945626 -0.00783761  0.0692563
36
Energy=-233.474343652 Properties=species:S:1:pos:R:3:forces:R:3
C -3.90527   1.21986      2.56338   -0.0695846    0.0442174   0.10462   
N -2.73889   0.43963      2.88827   -0.449679     0.0810396   0.368306  
C -2.67775  -0.189155     4.18686    0.0603617   -0.0716779  -0.119594  
C -1.76071   0.237086     1.96385    0.34767     -0.047649   -0.279819  
C -1.83889   0.782814     0.66815   -0.245965    -0.131473    0.269164  
C -0.838288  0.597365    -0.252927   0.731315    -0.385055   -0.401326  
C  0.307315 -0.154112     0.0404438  0.266911     0.771615    1.67348   
C  1.53685  -0.328513    -0.722051   0.370533     0.00481844 -1.69449   
C  2.76871   0.225431    -0.674028  -1.38403     -0.435186    1.07545   
C  3.8883   -0.0378094   -1.54144    0.261062    -0.033108   -0.722853  
C  4.16229  -1.28561     -2.11779   -0.142925     0.259607    0.105982  
C  5.21803  -1.44962     -2.98482    0.34264      0.094537   -0.0293354 
C  6.02087  -0.357432    -3.31149   -0.372702     0.0945596   0.333988  
N  7.10267  -0.527807    -4.2238     0.389482     0.0241796  -0.423032  
O  7.25759   0.317399    -5.08748   -0.0612956   -0.00877067  0.299249  
O  7.80793  -1.51032     -4.09669   -0.213824    -0.0141392   0.0349975 
C  5.76435   0.900052    -2.75563    0.11967     -0.387644   -0.350893  
C  4.71483   1.04702     -1.88282   -0.0946614   -0.180584    0.183529  
C  0.380444 -0.698025     1.32632   -0.138795     0.190469    0.128319  
C -0.607687 -0.512036     2.26172   -0.36521     -0.0135403   0.0525562 
H -4.27322   0.931687     1.58287   -0.266391    -0.034745   -0.0973368 
H -3.67222   2.29292      2.53912   -0.0374336   -0.0523885   0.0433444 
H -4.69809   1.04641      3.29879    0.223397     0.0290515  -0.156416  
H -3.43587   0.201046     4.86856    0.0676348    0.0579678  -0.260073  
H -2.81203  -1.27429      4.10494   -0.0330707   -0.0142109   0.0201682 
H -1.70176  -0.000323744  4.61838    0.170401     0.0441056   0.314763  
H -2.70721   1.35493      0.369241   0.207756    -0.00199924  0.0167229 
H -0.945535  1.04392     -1.22796    0.06377      0.0722202  -0.127168  
H  1.30244  -1.00961     -1.53192    0.466059    -0.149899   -0.504297  
H  3.00141   0.913787     0.127576  -0.190453     0.251244    0.0128234 
H  3.54669  -2.13232     -1.87696   -0.151702    -0.100221    0.0790267 
H  5.43895  -2.41402     -3.4186    -0.00355415   0.0228249   0.00217706
H  6.40151   1.72427     -3.0283     0.00740681   0.104511   -0.0035522 
H  4.509     2.0155      -1.45639   -0.000855275  0.0492408   0.0529645 
H  1.24899  -1.2745       1.59849    0.115659    -0.0457537   0.035672  
H -0.482102 -0.946812     3.23924    0.0103965   -0.0881637  -0.0371148 
36
Energy=-232.878381551 Properties=species:S:1:pos:R:3:forces:R:3
C -5.85817   1.84906  -2.96966   -0.435518  -0.234203  -0.755271 
N -5.18525   0.583771 -2.78125   -0.387404   1.41389    0.169786 
C -5.89053  -0.565857 -3.22189   -0.0408838 -0.772333   0.161538 
C -4.02775   0.533415 -2.08259    1.43553   -0.106637   0.616642 
C -3.84431  -0.290352 -0.964894   1.63797   -1.00535   -0.608343 
C -2.57818  -0.355503 -0.360843  -1.36357   -0.256016  -0.592647 
C -1.507     0.419397 -0.733087   0.667447   0.781504   0.0422831
C -0.231385  0.318375 -0.0599371  0.0690521 -0.24745    1.50964  
C -0.109952 -0.247783  1.18373    0.67382    0.0795495 -0.474669 
C  1.12535  -0.471028  1.91525    1.04293    0.49304   -0.32125  
C  2.40376  -0.582715  1.2843    -0.968434   0.212029  -0.355363 
C  3.5609   -0.65908   2.02425   -0.561631  -0.333998  -0.250624 
C  3.49204  -0.752035  3.41348   -0.344492   0.155372  -0.669213 
N  4.72017  -0.99638   4.10435   -1.17817    0.338546   0.52037  
O  5.73162  -1.05243   3.45872    0.822828  -0.11747   -0.276035 
O  4.6398   -1.11941   5.31017    0.277783  -0.121763   0.320033 
C  2.25322  -0.676239  4.06466    0.677467  -0.518746  -0.811341 
C  1.096    -0.532482  3.31994    1.15513   -0.16734   -0.346261 
C -1.7211    1.35293  -1.75499   -0.893381  -1.0016     0.205913 
C -2.90481   1.3216   -2.45437   -0.671093   1.16024    0.885047 
H -5.47289   2.5704   -2.29245    0.458906   0.644938   0.530702 
H -6.85945   1.60367  -2.65618   -0.831803   0.452452  -0.0445602
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H -6.99362  -0.692656 -3.02167    1.10344    0.326672   0.601816 
H -5.81145  -0.446255 -4.26611   -0.290905  -0.563387  -1.84096  
H -5.27807  -1.4276   -2.93343   -0.615724  -0.0818951  0.0162272
H -4.48715  -1.13702  -0.791294  -0.533629   0.369502   0.424226 
H -2.41039  -1.05565   0.410151  -0.143958  -0.686482   0.649258 
H  0.640872  0.831243 -0.477947  -0.394913  -0.42563   -0.0768381
H -0.948152 -0.569378  1.78778   -0.279791   0.0634776 -0.430254 
H  2.41077  -0.63644   0.182564   0.183025   0.161053   0.732186 
H  4.52002  -0.763472  1.55894    0.226005   0.0532211 -0.218742 
H  2.3278   -0.898755  5.10195   -0.540912   0.247678   0.701575 
H  0.166611 -0.49789   3.80506   -0.981079   0.0807522  0.596606 
H -0.976537  2.06815  -1.95127    0.741749   0.591986  -0.522794 
H -3.06928   2.15484  -3.10782   -0.109297  -0.0358624 -0.715538 
36
Energy=-232.284754639 Properties=species:S:1:pos:R:3:forces:R:3
C -1.6465   -0.906255   5.63512  -0.169743   1.0094     -0.086783 
N -0.675753 -1.35576    4.66058   0.609796  -0.135545    1.40097  
C  0.356045 -2.17512    5.18805   0.757721  -0.256246   -0.111038 
C -0.65449  -0.884552   3.39251  -0.193921   0.703342   -1.50482  
C  0.466278 -0.264906   2.82559   0.178783  -1.15661    -1.4319   
C  0.434994  0.103045   1.47067   0.240457  -0.538841    1.18432  
C -0.672447 -0.0139436  0.666707 -0.139445  -0.185474   -0.542093 
C -0.576796  0.284955  -0.751425 -1.90702   -0.0642097  -1.33469  
C -1.71457   0.328042  -1.51667   0.489682  -0.377983    0.315626 
C -1.88251   0.718856  -2.90992   0.897525   1.1002     -1.29964  
C -2.664     1.8527    -3.29536   0.147113  -0.850198    1.14951  
C -2.62543   2.34299   -4.58007  -0.122389  -0.458437    0.0859412
C -1.91036   1.66022   -5.56284   0.0526619 -0.00473383  1.00675  
N -2.04344   2.13587   -6.90501   0.327688  -0.923316   -0.0228655
O -1.9476    3.3167    -7.10365  -0.118513   0.684562   -0.100148 
O -2.24137   1.28727   -7.75135   0.0570851  0.0154329  -0.179019 
C -1.15658   0.527207  -5.22736  -1.28414    0.628656   -0.262017 
C -1.14468   0.075456  -3.91961  -0.531443   1.07613    -0.305556 
C -1.84406  -0.49682    1.26316   1.15837    0.0105162   0.690418 
C -1.78685  -1.00122    2.54128  -0.449696   1.45272     0.690581 
H -2.5614   -1.41201    5.44927  -1.11711   -0.590181    0.0974425
H -1.76656   0.118308   5.32381  -0.624773   0.809196    0.488903 
H -1.47805  -0.917381   6.75442   0.683918  -0.331986   -1.51297  
H  1.14024  -1.74724    5.87721  -0.437213   0.156627   -0.996505 
H -0.222422 -2.81627    5.79241  -0.205644  -1.44919     1.05956  
H  0.759395 -2.76628    4.35815   0.476776   0.215991    0.360899 
H  1.4474   -0.405099   3.24747  -0.0384626  0.575438    0.518239 
H  1.31364   0.468467   1.01543   0.933887   0.380092   -0.233023 
H  0.385323  0.42971   -1.25339  -0.358216   0.325285    0.539723 
H -2.68204  -0.0250866 -1.18473   0.0464585  0.362851    0.766088 
H -3.31868   2.29032   -2.52295   0.509645  -0.0499451  -0.556003 
H -3.22351   3.17909   -4.88102  -0.131589   0.322255    0.0565492
H -0.777179  0.0258989 -6.08514   0.708126  -0.585613   -0.0918237
H -0.598615 -0.785222  -3.67193   0.661718  -0.878146    0.259812 
H -2.74468  -0.445552   0.724013 -0.883523  -0.356555   -0.317998 
H -2.73708  -1.20414    2.9932   -0.224559  -0.635485    0.21755  
36
Energy=-231.922463262 Properties=species:S:1:pos:R:3:forces:R:3
C -6.4707    -1.93299   -1.28678   1.02494    1.00104   -0.794708 
N -5.49868   -2.28488   -0.272553 -2.94274   -0.687875  -1.60373  
C -6.06881   -3.1296     0.718818  0.384931   0.421854   1.52282  
C -4.26682   -1.72649   -0.237899  1.70625    0.567419   0.0750524
C -3.78693   -1.00024    0.85926   1.41499   -1.16186    0.194132 
C -2.45951   -0.541915   0.851237 -0.891257  -0.374474   0.0630689
C -1.60683   -0.67182   -0.217653 -0.21599   -0.404492  -0.683477 
C -0.239405  -0.200828  -0.188918  0.803518   2.61766    0.211836 
C  0.0331347  1.10919    0.113687 -0.198267  -1.67387   -1.30472  
C  1.37013    1.69206    0.136922  1.54308    0.923379   0.256303 
C  1.97669    2.52057   -0.858347 -1.46998   -0.92594    0.247744 
C  3.16375    3.17277   -0.617792  0.110201  -0.418747   0.17368  
C  3.85902    2.93521    0.566903 -1.19955   -0.247399  -0.219226 
N  5.15747    3.52318    0.684306  0.325795  -0.65028    0.402925 
O  5.24082    4.71974    0.749926  0.0317495  0.564699  -0.129136 
O  6.08889    2.74394    0.712831  0.0119144  0.103521   0.0707193
C  3.30883    2.10491    1.55297   0.75       0.308316  -1.28779  
C  2.08233    1.50282    1.33474   0.59547    0.758821  -0.933413 
C -2.12333   -1.26712   -1.37543  -0.5728    -0.0991574  1.29495  
C -3.36606   -1.85435   -1.33002  -0.872104   1.28099   -0.484118 
H -6.80827   -2.82044   -1.76202  -0.54226   -0.892963  -0.440955 
H -5.81311   -1.42201   -1.97054  -0.411172   0.594016  -0.978663 
H -7.378     -1.27846   -1.11437   1.09033   -0.547235   0.785659 
H -6.66641   -4.0635     0.509857  0.356661   1.4491    -0.670164 
H -5.1811    -3.46652    1.17643   0.910611  -0.946807   1.43456  
H -6.55599   -2.42657    1.40388  -0.777131  -0.737832   0.45527  
H -4.23652   -1.10779    1.83216  -0.52105    0.531118  -0.0742376
H -2.06447   -0.0916499  1.71957   0.19631    0.454843   0.904097 
H  0.585074  -0.828275  -0.542672 -0.453138   0.0818694  0.328879 
H -0.723891   1.87121    0.244514 -0.322125  -0.372959   0.216528 
H  1.46332    2.58306   -1.83267   0.362922   0.195305   0.632665 
H  3.63413    3.77843   -1.36561  -0.0311074  0.222692  -0.280921 
H  3.9967     1.89881    2.33744  -0.177907  -0.293081   0.882404 
H  1.6801     0.863773   2.06283  -0.430796  -0.623318   0.822864 
H -1.55402   -1.23494   -2.2582    0.558377  -0.322324  -0.87257  
H -3.76587   -2.14706   -2.28018  -0.148674  -0.696032  -0.218326 
36
Energy=-232.215697431 Properties=species:S:1:pos:R:3:forces:R:3
C -6.2987   -2.55864     1.44746    0.757277  -0.169838  -1.25064   
N -5.15062  -1.93092     2.06886   -2.14521    0.400369  -0.105072  
C -5.26163  -1.75739     3.47274    0.199078   0.78528    0.668856  
C -4.17859  -1.35706     1.32297    1.26967    0.849903  -1.1863    
C -3.8393   -0.00176347  1.42064    1.76716   -0.372517   0.414498  
C -2.74976   0.487814    0.682119  -0.764289  -0.513175   0.938515  
C -2.03611  -0.258586   -0.223454  -0.518686  -0.290861   0.043655  
C -0.929373  0.382644   -0.904609   2.04727    0.981426   0.239199  
C  0.24409   0.749369   -0.295939  -1.86971    0.0431691 -1.14095   
C  1.39018   1.30008    -1.00399    0.973536   0.971754  -0.651956  
C  1.36963   2.34295    -1.9822    -1.02041   -0.903678   0.746093  
C  2.53509   2.87943    -2.47843   -0.0120783 -0.603221  -0.187918  
C  3.76273   2.32427    -2.12065   -0.906819  -0.178885   0.580167  
N  4.92704   2.82325    -2.7848    -0.215152  -0.315447  -0.425985  
O  5.82154   3.27788    -2.12436    0.513597   0.133661   0.368495  
O  4.91292   2.73483    -3.99623    0.0595553  0.177211   0.00712973
C  3.81926   1.28061    -1.18682   -0.250899   0.710302  -1.11871   
C  2.64807   0.787707   -0.639284   0.0127061  1.05273   -0.776431  
C -2.46031  -1.57611    -0.437434  -0.237012   1.05661    0.789922  
C -3.4234   -2.11221     0.384959  -1.27381    0.452696  -0.801219  
H -6.73449  -3.25683     2.11827   -0.39875   -0.53585    0.699003  
H -5.77157  -3.11403     0.68936   -0.639939  -0.632021  -0.884697  
H -7.14631  -1.99809     0.948779   1.11127    0.262752   0.75121   
H -6.19065  -1.31528     3.9358     0.853427   0.239689  -0.847816  
H -5.24991  -2.76409     3.78478    0.0157099 -1.3904     1.31389   
H -4.32708  -1.29046     3.80362   -0.489906   0.191502   0.322864  
H -4.10843   0.573707    2.29049   -0.710872   0.236717  -0.255375  
H -2.42571   1.47958     0.837608   0.114752   0.990985   0.226014  
H -1.07423   0.664811   -1.95246    0.252734  -0.555297   0.172779  
H  0.402006  0.734931    0.774452  -0.205196  -0.666751  -0.0453117 
H  0.378309  2.66977    -2.33888    0.724699   0.0558792  0.285586  
H  2.52737   3.64637    -3.22614   -0.137775   0.275028  -0.151276  
H  4.793     0.86004    -1.10946    0.365777  -0.50563    0.726813  
H  2.68785  -0.00808355  0.0429421  0.0941698 -0.834959   0.752878  
H -2.04339  -2.11883    -1.23498    0.539308  -0.779917  -0.552253  
H -3.81389  -3.05943     0.0709028  0.124825  -0.619215   0.33434   
36
Energy=-231.951928701 Properties=species:S:1:pos:R:3:forces:R:3
C -5.89742  -3.46495   0.69842    -0.144221   0.821616   0.399642  
N -4.48782  -3.55042   0.382621   -1.4996    -0.940293  -1.1772    
C -3.9917   -4.88248   0.2891      0.719474  -0.919469   0.763198  
C -3.70875  -2.45154   0.25616     0.771116   1.40947   -0.519981  
C -2.55675  -2.23835   1.02358     1.25634    0.131257  -1.53045   
C -1.7514   -1.11939   0.756142   -0.62846   -1.47406    0.231367  
C -2.06782  -0.144085 -0.157711   -0.202029   0.576796  -0.162367  
C -1.18258   0.984693 -0.343273    1.39244    0.460765   0.737804  
C  0.112985  1.01044   0.107086   -0.84047    0.737433   0.562194  
C  1.04292   2.13066  -0.00294578  0.699745   0.47149   -0.61521   
C  2.01316   2.52994   0.968703   -1.07894   -1.10806   -0.112223  
C  3.001     3.43635   0.660568   -0.637689   0.274345   0.00875202
C  2.9955    4.07517  -0.578472   -0.706212  -0.660346   0.414759  
N  3.94194   5.12991  -0.771403    0.277468  -0.615115  -0.839543  
O  3.92893   6.05235  -0.00202726  0.0113531  0.411791   0.474058  
O  4.70766   4.99446  -1.70463     0.014406   0.232578  -0.124375  
C  2.0409    3.73062  -1.54515     0.532645   0.499617   1.12283   
C  1.08866   2.76966  -1.25491     0.928513   0.625273   0.761673  
C -3.29158  -0.271504 -0.826865    0.56531   -0.810795   0.79569   
C -4.01391  -1.43346  -0.687677   -0.905164   0.644808   1.21572   
H -6.41806  -3.18353  -0.183117   -0.990716   0.165669  -0.916202  
H -5.89227  -2.61726   1.36359    -0.765095   0.428017   0.549955  
H -6.49134  -4.29449   1.18879     1.51054    0.494196  -0.533182  
H -3.22299  -5.23783  -0.456399   -1.21466    0.911915   0.0400649 
H -3.49151  -4.87015   1.21679     1.31524   -1.63139    1.5194    
H -4.86407  -5.5388    0.38459     0.563284  -0.127481  -0.503641  
H -2.06533  -3.05742   1.52144    -0.380432   0.0558613  0.65894   
H -0.828914 -1.0167    1.2574      0.616587  -0.136265   0.685293  
H -1.6039    1.91056  -0.748061    0.192049  -0.508458  -0.209257  
H  0.553951  0.242393  0.72881    -0.298549  -0.325002  -0.249583  
H  1.90933   2.10081   1.97955     0.333051   0.215301  -0.641129  
H  3.7185    3.75541   1.38907     0.175252  -0.0390297  0.290409  
H  2.06102   4.38435  -2.38376    -0.312109  -0.168263  -0.890356  
H  0.36034   2.52704  -1.96973    -0.687676  -0.277947  -0.808066  
H -3.63745   0.533668 -1.40696    -0.346198   0.590302  -0.869235  
H -5.00559  -1.40389  -1.09269    -0.236597  -0.416534  -0.529749  
36
Energy=-232.517864991 Properties=species:S:1:pos:R:3:forces:R:3
C -4.2656    -0.538492   4.70831  -1.25355    -0.336611  -0.0116176 
N -3.86205   -1.56704    3.77593   0.257986    1.41381    0.495944  
C -4.25061   -2.89904    4.07275   0.179587   -0.65367   -0.0456626 
C -3.00936   -1.24591    2.77578   1.07316     0.317757  -1.40836   
C -1.78666   -1.89846    2.57414  -0.291631   -0.492675  -1.78269   
C -1.01023   -1.56943    1.45116  -0.766507   -0.633801   0.902886  
C -1.32102   -0.564259   0.568258 -0.0571296   0.0306991 -0.648003  
C -0.5277    -0.361281  -0.630872 -0.419787    1.69564   -0.717438  
C -0.58166    0.848095  -1.27623   0.582122   -1.25926   -0.367956  
C  0.280611   1.22996   -2.38306   0.268373   -0.245578  -1.02532   
C  0.952102   0.328263  -3.26676  -0.673608   -0.0713162  1.1569    
C  1.64315    0.786402  -4.36444   0.0830499   0.163948   0.396683  
C  1.80122    2.15711   -4.5632   -0.774108   -0.513657   0.643569  
N  2.65964    2.56113   -5.63341   0.238261    0.611044   0.513979  
O  2.31714    2.32956   -6.76127  -0.0998251  -0.271589  -0.57391   
O  3.68557    3.12189   -5.30388  -0.00249191  0.082592  -0.106844  
C  1.18187    3.07085   -3.69952   0.987225   -0.978584  -0.286162  
C  0.431864   2.60545   -2.634     0.529768   -0.699899  -0.95536   
C -2.4669     0.19275    0.843036  0.271434   -1.04241    0.811239  
C -3.31414   -0.213902   1.84707   0.733326    1.01989    1.10261   
H -3.42309   -0.0224933  5.09728   0.86826     0.591095   0.233841  
H -4.67788   -1.14162    5.50034  -0.435827    0.312906   0.708695  
H -5.0344     0.241529   4.42224   0.645048   -0.989818  -0.293183  
H -4.062     -3.35078    5.08928   0.605315    0.57962   -0.897831  
H -5.29814   -2.80617    4.00198  -1.79501    -0.726193  -0.0137363 
H -3.90905   -3.51681    3.23454   0.0563143  -0.209392   0.558458  
H -1.60347   -2.87164    2.99793   0.29086     0.247324   0.689073  
H -0.145337  -2.13486    1.23895   0.824473   -0.625342   0.00101051
H  0.0734583 -1.15745   -1.08178  -0.03228     0.347382   0.773777  
H -1.31057    1.61821   -1.06059   0.323384   -0.0896463  0.521351  
H  0.914197  -0.742902  -3.00614   0.00486525  0.672207  -0.485071  
H  2.16547    0.118549  -5.01902   0.014512   -0.31893   -0.177699  
H  1.49449    4.0715    -3.8784   -0.431425    0.804269   0.244304  
H -0.0137089  3.2885    -1.97431  -0.499209    0.790146   0.637927  
H -2.64263    1.06572    0.284923 -0.605963    0.616247  -0.543965  
H -4.07893    0.489315   2.10962  -0.698968   -0.138196  -0.0514389 
36
Energy=-232.16270446 Properties=species:S:1:pos:R:3:forces:R:3
C -7.05478  -0.291126  -0.594093   -0.43561    0.420086  -0.116156 
N -6.06747   0.302451   0.279906    0.423723  -0.864175   1.07825  
C -6.54962   1.17255    1.29753    -0.533359   0.978242   0.0475913
C -4.7432    0.0987081  0.0920175   1.51694   -0.959677  -0.154903 
C -3.82448   1.14297   -0.0720852   1.14408   -0.46127    1.49925  
C -2.45501   0.844643  -0.160083   -1.49425    0.553426   0.429424 
C -1.94576  -0.430459  -0.195389    0.361514  -0.466166  -0.307772 
C -0.517664 -0.629458  -0.311689    1.14829    0.95993   -0.223467 
C  0.408932  0.337052  -0.0129225   0.215549   0.0550118 -0.938413 
C  1.86121   0.251131  -0.135667    0.51395   -0.690278   0.550124 
C  2.7705    1.33455    0.0747771  -1.48645   -0.172449  -0.0673142
C  4.12291   1.1172     0.201659   -0.225206  -0.135091  -0.638128 
C  4.64251  -0.161084   0.00329062 -1.04399    0.343569  -0.129161 
N  6.06668  -0.289388  -0.0240956  -0.0992157 -0.625774   0.836696 
O  6.66991   0.256187  -0.9081      0.254056   0.34868   -0.408013 
O  6.55986  -0.936678   0.877779    0.167957  -0.11855   -0.124595 
C  3.78314  -1.24237   -0.234883    0.594785   1.13181   -0.221305 
C  2.41715  -1.0307    -0.295827    1.18339    0.7869     0.158307 
C -2.86754  -1.48482   -0.179785   -0.249867   1.21182    0.12344  
C -4.19414  -1.21197    0.0588805  -0.173947   0.0519846 -1.61632  
H -6.71792  -1.25719   -0.878002    0.171075  -0.933953  -0.255882 
H -6.98247   0.350421  -1.45679    -0.611572   0.139368  -0.954858 
H -8.14779  -0.385206  -0.315117    1.46008    0.401743   0.466612 
H -5.89039   1.92382    1.82096    -0.175654  -1.50659   -0.545771 
H -7.17167   1.74341    0.666563   -1.64072    1.71851    0.0422957
H -7.19186   0.591417   1.96889     0.344539   0.243844   0.444941 
H -4.06346   2.14397    0.245908   -0.325888   0.232469  -0.674103 
H -1.75538   1.63403   -0.173321    0.315065   0.864086  -0.148709 
H -0.163123 -1.55323   -0.780242   -0.326081   0.157867   0.555809 
H  0.159412  1.36169    0.229456   -0.556275  -0.214218   0.358732 
H  2.3376    2.34886    0.0976572   0.426904  -0.577038   0.218213 
H  4.81192   1.92574    0.338943    0.0731266  0.325327   0.102368 
H  4.31042  -2.12563   -0.504816   -0.297727  -0.912144   0.0629513
H  1.77486  -1.8355    -0.495974   -0.489583  -0.884047  -0.1227   
H -2.52435  -2.45996   -0.368895    0.22419   -1.07753    0.141426 
H -4.8633   -2.03379   -0.0998167  -0.373819  -0.325716   0.531153 
36
Energy=-231.934770226 Properties=species:S:1:pos:R:3:forces:R:3
C -0.618069   5.29936   -2.63219    0.187273   -0.0246247 -0.506436  
N -0.0268978  4.51116   -1.57339   -1.37401     1.28128    1.20311   
C  1.00326    5.15788   -0.83236    1.3681      0.214877  -0.0366667 
C -0.39766    3.23      -1.34608   -1.00927    -1.44292    0.405453  
C  0.507027   2.16088   -1.34421   -0.365981   -0.343193   1.69783   
C  0.0523773  0.877822  -0.998886   0.448836    1.23451   -0.0509265 
C -1.26262    0.56794   -0.751441   0.0936933   0.506775  -0.31202   
C -1.57389   -0.800667  -0.388977  -0.179107   -1.55921    1.64352   
C -1.35331   -1.33828    0.853721  -0.425405    0.262677  -1.13947   
C -1.79046   -2.6444     1.31622   -0.329821   -1.22005   -0.646743  
C -2.8403    -3.3916     0.696185   0.59244     1.07837   -0.200267  
C -3.12843   -4.67836    1.08809   -0.161707    0.474691   0.399047  
C -2.47466   -5.23233    2.18765    0.052236    0.937833  -0.393179  
N -2.94138   -6.50293    2.64937    1.04549    -0.19932   -0.073445  
O -4.11646   -6.63256    2.86243   -0.628397   -0.0505398  0.0115078 
O -2.09761   -7.36792    2.77355   -0.0373171  -0.115792   0.226076  
C -1.46049   -4.51699    2.83896   -1.18415    -0.333505  -0.487522  
C -1.12747   -3.24788    2.39976   -0.906456   -0.602539  -0.528436  
C -2.19786    1.60065   -0.894387   1.28297    -0.248199   0.00389841
C -1.75168    2.888     -1.08129    0.00847414 -0.168191  -1.6233    
H -1.67385    5.20589   -2.56919   -1.14318     0.147834  -0.0836395 
H -0.289612   4.75339   -3.50115   -0.0482715   0.203763  -1.10582   
H -0.387212   6.39534   -2.79616    0.21948    -1.36467    0.913853  
H  1.35548    4.83082    0.188394  -1.32514     0.188649  -0.866755  
H  1.78151    4.8915    -1.49139    2.58574     0.495774  -0.339512  
H  0.835161   6.23663   -0.926938   0.107938   -0.238473   0.651454  
H  1.56285    2.33098   -1.21565    0.170519    0.0905339 -0.721529  
H  0.751336   0.0951894 -0.890585   0.806304   -0.624432  -0.014412  
H -1.93771   -1.46572   -1.17887   -0.280441    0.320641   0.324099  
H -0.785672  -0.848523   1.63398   -0.152865    0.624273  -0.273541  
H -3.42341   -2.87477   -0.0845972  0.389572   -0.558633   0.396666  
H -3.92652   -5.23656    0.642255  -0.219697   -0.0881907 -0.243447  
H -1.14476   -4.99089    3.73716    0.830152    0.107804   0.457189  
H -0.383893  -2.70307    2.90033    0.842156    0.519295   0.572329  
H -3.22136    1.36313   -0.87278   -1.05938    -0.0320822  0.319293  
H -2.51012    3.59913   -1.34089   -0.200792    0.52499    0.421752  
36
Energy=-231.987390085 Properties=species:S:1:pos:R:3:forces:R:3
C -0.496773  -4.56115   3.46433   -0.191656   -1.17738    -0.459117 
N  0.0180279 -4.17652   2.16947   -2.39397    -0.878204    0.588214 
C  1.02945   -5.00304   1.60101    1.10815    -0.0189791   0.0490714
C -0.442949  -3.04695   1.58459   -0.904805    1.35262    -1.21002  
C  0.393928  -2.00082   1.17628   -0.583616   -0.0454838  -1.83582  
C -0.158414  -0.909747  0.485865   0.685401   -1.06007     0.506013 
C -1.50296   -0.741924  0.261143  -0.741263    0.00345605  0.170991 
C -2.0142     0.412762 -0.443036   0.854894    1.95733     0.162714 
C -1.28401    1.56754  -0.566721  -1.48564    -0.972069    0.83991  
C -1.75655    2.78019  -1.22575   -0.249091    1.46914    -0.916172 
C -2.20538    3.98892  -0.60736    0.559276   -1.61454     0.445809 
C -2.42484    5.12931  -1.34472   -0.288502   -0.29135    -0.33871  
C -2.32847    5.08684  -2.73477    0.201766   -1.12758     0.697043 
N -2.73506    6.25186  -3.45797    0.840864    0.481209   -0.107273 
O -3.85785    6.2995   -3.88231   -0.450668   -0.0743267  -0.201366 
O -1.89725    7.12468  -3.56683   -0.171381    0.0371392  -0.0542368
C -1.92008    3.91022  -3.37761   -0.947856    0.981282    0.703939 
C -1.63577    2.78326  -2.6269    -0.433411    1.11864     0.586346 
C -2.36326   -1.71013   0.794117   1.3425     -0.119699   -0.139842 
C -1.82942   -2.85557   1.33658   -0.00963879  0.625162    1.515    
H -0.640584  -3.7088    4.08093   -0.227338    0.880776    0.385967 
H  0.33885   -5.11605   3.85787    0.00066545 -0.410007    0.832794 
H -1.42339   -5.20436   3.55916    0.691782    0.481955   -0.60046  
H  1.09791   -5.29018   0.512046  -1.11049     0.154994    1.09001  
H  1.81808   -4.32134   1.75685    2.46381     0.156073   -0.280184 
H  1.16329   -5.83896   2.29686    0.059298   -0.163636   -0.792755 
H  1.44742   -2.1642    1.02238    0.218895    0.170591    0.681474 
H  0.483788  -0.176344  0.0827732  0.794505    0.501725   -0.245254 
H -3.06094    0.430411 -0.763399   0.526931   -0.217134   -0.0784594
H -0.332857   1.73833  -0.0798808  0.0443117  -0.396922   -0.0482126
H -2.39578    3.95019   0.478457   0.247332    0.237015   -0.678225 
H -2.78058    6.03223  -0.891398  -0.0280135   0.20987     0.293693 
H -2.0226     3.9708   -4.43442    0.43731    -0.540761   -0.667021 
H -1.35144    1.89591  -3.10863    0.357521   -0.914477   -0.537453 
H -3.39839   -1.52903   0.782223  -1.07212    -0.109211   -0.199715 
H -2.5253    -3.47561   1.86541   -0.145762   -0.687143   -0.158711 
36
Energy=-232.133933481 Properties=species:S:1:pos:R:3:forces:R:3
C -5.95521   -3.21873   0.382147   0.79565     -1.08274   -1.22557  
N -4.98026   -2.75724   1.34825   -1.8559      -0.243879  -1.79445  
C -5.39656   -2.90143   2.69856    0.128091     1.00837    0.96651  
C -3.88881   -2.08211   0.919968   1.48731      0.849353  -0.190298 
C -3.5887    -0.776207  1.32742    1.85196     -0.401169   0.708547 
C -2.38248   -0.188248  0.913249  -1.08389     -0.416166   0.587458 
C -1.50016   -0.775364  0.0395928  0.313179    -0.418728  -0.603529 
C -0.274365  -0.123171 -0.363882   0.127104     1.93471   -0.479096 
C -0.179848   1.24393  -0.427814  -0.000321207 -0.777499  -0.995342 
C  0.983367   2.00071  -0.881249   0.949556     0.604629   0.211731 
C  0.982968   3.12336  -1.767     -1.06242     -0.989689   0.573522 
C  2.10353    3.90442  -1.9302     0.00440004  -0.467051  -0.0434893
C  3.30188    3.53569  -1.32083   -0.957248    -0.238128   0.1999   
N  4.46091    4.30187  -1.66       0.300758    -0.851226   0.301272 
O  4.4008     5.49822  -1.56993   -0.0903383    0.694044  -0.12695  
O  5.43248    3.66441  -2.01397    0.167836     0.0498943  0.040371 
C  3.34683    2.42329  -0.469353  -0.0619953    0.537795  -1.31388  
C  2.20069    1.67838  -0.255126   0.318589     0.988971  -0.865449 
C -1.86158   -2.02085  -0.489323  -0.59827      0.536409   1.13257  
C -2.95938   -2.67299   0.0213669 -1.09672      0.505018  -1.12838  
H -6.93632   -3.21387   0.788055  -0.797543     0.289254   0.434206 
H -5.62801   -4.2436    0.32182   -0.657675    -1.1227    -0.95817  
H -6.02528   -2.8083   -0.670455   0.641207     0.106466   1.35629  
H -6.19998   -3.61761   3.03707    0.563347     0.998635  -1.25498  
H -4.50452   -3.26501   3.12638    1.0932      -0.488642   1.45024  
H -5.53899   -1.87001   3.0403    -0.695822    -0.250048   0.859745 
H -4.02619   -0.361872  2.22025   -0.584034     0.304402  -0.327125 
H -2.1047     0.750184  1.30691    0.0446226    0.879071   0.475808 
H  0.553482  -0.714505 -0.768347  -0.366659     0.119384   0.374303 
H -1.01422    1.91679  -0.279606  -0.281844    -0.404283   0.2298   
H  0.0542771  3.3095   -2.33237    0.613634     0.114971   0.406674 
H  2.11672    4.73436  -2.6072    -0.153616     0.271879  -0.15407  
H  4.34031    2.17241  -0.184578   0.310409    -0.476532   0.739452 
H  2.23856    0.832812  0.364458   0.0540792   -0.824716   0.742909 
H -1.29332   -2.41987  -1.27819    0.62217     -0.676686  -0.5805   
H -3.27229   -3.53712  -0.529734  -0.0428175   -0.663379   0.249987 
36
Energy=-232.557434297 Properties=species:S:1:pos:R:3:forces:R:3
C  6.03187   2.044     -1.16575    -2.04572    0.457392  -1.4462    
N  5.91233   1.18374   -0.00405047  2.62083    0.674794  -1.01338   
C  6.75938   1.89419    0.925632    0.17228    0.296263   0.646952  
C  4.65608   0.667579   0.304026   -0.626144   0.636303   0.00446905
C  3.65167   1.41599    0.941574   -0.48053   -1.55298    0.430337  
C  2.34356   0.902145   0.962937    0.745551   0.667538   1.0068    
C  2.02334  -0.306419   0.360535    0.535352   0.133752  -0.669642  
C  0.683213 -0.792609   0.217163   -0.796499  -1.02008   -0.535298  
C -0.481141 -0.15237    0.482848    1.23619   -0.255003  -0.139844  
C -1.80917  -0.587665   0.198512   -0.371481  -1.52879    0.271238  
C -2.22815  -1.95255    0.210808    1.86034    0.249955   0.236436  
C -3.49358  -2.33484   -0.0977438  -0.562907  -0.150395  -0.667459  
C -4.37397  -1.33678   -0.507743   -0.519489   1.18014   -0.244294  
N -5.71589  -1.64868   -0.907556   -0.494832  -1.13219    0.00981726
O -6.01549  -2.84858   -1.04235     0.407292   1.61084    0.137175  
O -6.49844  -0.721599  -1.06101     0.320972  -0.57329   -0.0464518 
C -4.01289   0.0271551 -0.512421    0.0920697 -0.0328562  0.134288  
C -2.74204   0.387857  -0.0836737  -1.04414    0.0816247 -0.23029   
C  3.06471  -1.02485   -0.29033    -1.3416     0.0199307  1.05199   
C  4.35268  -0.605083  -0.200773    0.938786   0.655286  -1.84154   
H  5.27044   1.71731   -1.86895     0.100318  -0.347619  -0.729668  
H  5.62584   3.03557   -0.869968    0.420395   0.133787  -0.205247  
H  6.99341   2.21644   -1.72391    -0.693183  -0.815525   1.11747   
H  7.1947    2.84114    0.512144   -0.192998  -1.03918    0.285113  
H  7.53373   1.23028    1.26705     0.569631  -0.155285   0.173246  
H  6.18182   2.19385    1.75859    -0.536459   0.370221   1.36567   
H  3.91965   2.23854    1.57673    -0.127244   0.498518  -0.3079    
H  1.59441   1.42965    1.56598     0.268564  -0.137447  -0.47457   
H  0.657216 -1.78928   -0.288165   -0.253093   0.732799   0.590688  
H -0.430345  0.865827   0.811979    0.120149   0.371044   0.25838   
H -1.44608  -2.67913    0.475514   -0.569146   0.222942  -0.103905  
H -3.84082  -3.36602   -0.173016    0.246554   0.306067   0.300401  
H -4.70884   0.799821  -0.865571    0.217853  -0.584145   0.311568  
H -2.4436    1.41335    0.0500766  -0.175669   0.20845   -0.323777  
H  2.75659  -1.94681   -0.750407    0.328273  -0.217865  -0.184809  
H  5.11926  -1.06349   -0.855242   -0.370254   0.0350043  0.832238  
36
Energy=-228.580712081 Properties=species:S:1:pos:R:3:forces:R:3
C  6.17562   0.531441   -1.4737    -0.794397  1.46151    3.16481  
N  5.20997   0.836863   -2.5192     2.57277  -0.394713   0.139778 
C  5.95771   0.337231   -3.64959    0.115244 -0.133576  -0.954928 
C  3.8818    0.519383   -2.2459    -0.614576 -1.02985    0.0804894
C  3.39331  -0.798377   -2.22853   -1.60819   0.935307  -0.808406 
C  2.12062  -1.03493    -1.68088    0.559714 -0.447235  -1.22075  
C  1.35222  -0.00931049 -1.14822    1.90362  -1.05423    4.86665  
C  0.752508 -0.702221    0.501402  -2.09873   1.70414   -4.66763  
C  0.13205   0.120567    1.38133    0.840509 -0.508412  -3.23984  
C -1.23789  -0.0365227   1.79318   -0.932073 -1.02321    1.24688  
C -2.43528  -0.27455     1.05278    2.33416   0.176804  -1.29156  
C -3.6536   -0.38154     1.64179   -0.691293  0.589225   0.594889 
C -3.71172  -0.174373    3.01766    0.571571 -0.0387797  1.09707  
N -4.96922  -0.230408    3.7062    -0.483536 -0.0269207  1.37386  
O -4.96738  -0.685713    4.86396    0.013118  0.650495  -1.73719  
O -5.95828   0.217195    3.14334    0.58256  -0.463838   0.205075 
C -2.55323   0.0393002   3.79417   -0.27829  -0.1746     0.121667 
C -1.31334   0.0317308   3.16838   -1.34013   0.18685    0.939797 
C  1.89006   1.30771    -1.16816   -1.90558  -1.40359    0.318927 
C  3.05581   1.56704    -1.81382    1.60617   0.556032   0.540485 
H  6.70757   1.47451    -1.38066    0.883421  0.0215374  0.0099773
H  5.6113    0.519067   -0.51612    0.239442 -0.431824  -0.0858714
H  6.92058  -0.311264   -1.44711   -1.20506   0.425138  -0.573137 
H  7.01805   0.0645538  -3.40769   -0.985458  0.678385  -0.365408 
H  5.9171    1.06331    -4.44213    0.189109  0.339325  -0.523976 
H  5.51092  -0.557999   -3.99035   -0.498492 -1.22637   -0.820979 
H  3.88063  -1.55689    -2.81077    0.327577 -0.342426   0.393163 
H  1.69687  -2.04155    -1.78243    0.327832  0.336206   0.440249 
H  0.231871 -1.62995     0.158412   0.638139  0.635265   0.719344 
H  0.571635  1.07959     1.56755    0.135329  0.360373   0.219922 
H -2.30373  -0.351684   -0.0364177 -0.232466 -0.0322534  0.503206 
H -4.60225  -0.489829    1.11463    0.481924 -0.16343   -0.0164736
H -2.6178    0.22951     4.87386   -0.190474 -0.305583  -0.578256 
H -0.386795  0.0695228   3.7149    -0.119729  0.26115    0.310877 
H  1.25738   2.05937    -0.730727   0.225242  0.386881   0.152032 
H  3.5504    2.54691    -1.66766   -0.568981 -0.503782  -0.554733 
36
Energy=-232.173128731 Properties=species:S:1:pos:R:3:forces:R:3
C  6.17791   0.900759  1.29058    1.80516     0.475074     0.00843917
N  5.6216   -0.295955  1.9088     0.99088     0.262596    -0.599323  
C  6.11568  -0.249416  3.26541   -1.07314     0.435971     0.140443  
C  4.2915   -0.510487  1.55619   -1.09861     0.351542     0.262158  
C  3.21963   0.193841  2.13102   -0.719031   -1.40521     -0.552018  
C  1.95528   0.104266  1.52353    0.29961    -0.0455156    1.23719   
C  1.74906  -0.642824  0.372279   0.990713    0.245786    -0.140448  
C  0.525058 -0.638575 -0.372496  -1.46539    -0.0403633   -1.42977   
C -0.561911  0.152682 -0.203305   1.83432    -0.236723     0.936018  
C -1.7521    0.371171 -0.970902  -1.77664    -1.45298     -0.879038  
C -2.94024  -0.401461 -0.797739   1.81499    -0.250176     1.26843   
C -4.00752  -0.303551 -1.63079   -0.542359    0.0655632   -1.09131   
C -3.87705   0.541727 -2.72979    0.823708    0.891511    -0.170907  
N -4.94229   0.65964  -3.68357   -1.31174     0.964223    -0.961344  
O -5.69792   1.64347  -3.58975    1.29754    -1.63352     -0.00991567
O -5.01719  -0.185245 -4.56446   -0.00597654  0.533787     0.757507  
C -2.7328    1.34282  -2.92895   -0.594301   -0.000930449  0.0742382 
C -1.7077    1.29572  -1.99304   -0.383303    0.123588    -0.438413  
C  2.86359  -1.3262   -0.189006  -1.73463     0.0619277    0.49036   
C  4.05422  -1.35569   0.462629   1.65523     1.02525     -0.87409   
H  6.01928   1.70868   1.99987   -0.493484    0.834564    -0.183741  
H  7.26815   0.726297  1.41906   -0.147526    0.20158     -0.697453  
H  6.01059   1.29212   0.249104  -0.457842   -1.20054      1.03141   
H  5.89862   0.709566  3.80433    0.312197   -0.281202    -0.369064  
H  7.17121  -0.45608   3.25526    0.424852    0.123969     0.0243447 
H  5.63116  -1.0011    3.82878   -0.499686   -1.02826      0.606563  
H  3.31707   0.603142  3.11834    0.102602    0.561941    -0.0607065 
H  1.10184   0.554419  2.04522    0.394654   -0.0254721   -0.376165  
H  0.57697  -1.31522  -1.26066   -0.435128    0.45162      0.768292  
H -0.519479  0.908529  0.55467    0.28939     0.204095     0.798623  
H -2.9257   -1.09645   0.0545502 -0.187043    0.274683    -0.501003  
H -4.9045   -0.922184 -1.58288    0.333695    0.227976     0.34523   
H -2.63251   1.98305  -3.81558   -0.258022   -0.296047     0.540271  
H -0.864746  1.96448  -2.02091    0.138761   -0.0192333   -0.407404  
H  2.64833  -1.8778   -1.08679    0.338658   -0.216739    -0.160342  
H  4.9524   -1.73047  -0.0655045 -0.663105   -0.184331     0.612938  
36
Energy=-228.747041032 Properties=species:S:1:pos:R:3:forces:R:3
C -1.49849    2.89261   3.51311   -0.590664  -3.05053   -0.889584  
N -0.620063   3.67501   2.66351   -1.86405    1.93055    1.59895   
C -0.195871   4.67105   3.62005    1.22317    1.53849   -0.862842  
C  0.249175   3.00251   1.80812    0.452451  -0.708616   0.263157  
C  1.43036    2.37894   2.24557    0.567681   0.733764  -1.59664   
C  2.09182    1.50348   1.36711    0.438524   1.52654    0.989869  
C  1.60006    1.23228   0.097979  -1.52202   -4.40231    2.27149   
C  1.99398   -0.534523  0.0181173  0.765583   4.47072   -3.47388   
C  1.34666   -1.52123  -0.647915   0.386139   3.47961    0.403535  
C  1.93154   -2.27449  -1.72435    1.20874   -1.40789   -0.155659  
C  2.73024   -1.87296  -2.83767   -0.895578   1.82742    1.86082   
C  3.18968   -2.75034  -3.76599   -0.253052  -0.95177   -0.780924  
C  2.78741   -4.07725  -3.63635   -0.607088  -0.690735   1.10153   
N  3.18836   -5.07312  -4.58801   -0.151956  -0.737861  -1.9321    
O  2.43568   -5.26144  -5.56049    1.11936    0.28692    1.62715   
O  4.25137   -5.6529   -4.41696   -0.925836   0.514232   0.00725163
C  2.01944   -4.52517  -2.54076    0.23508   -0.166956  -0.36413   
C  1.66223   -3.61604  -1.5534     0.167913  -1.09115   -1.03537   
C  0.391867   1.86934  -0.300335   1.9054    -1.49579   -0.75154   
C -0.180314   2.81648   0.486205  -1.51431   -0.0711403  0.866213  
H -2.10923    2.315     2.82437   -0.77566   -0.16159   -0.0979442 
H -0.887866   2.08519   3.97222   -0.0961924  0.255156   0.524875  
H -2.16082    3.32339   4.3141     0.870287   0.0833553 -1.34299   
H -0.429437   5.7225    3.30844    0.424094  -0.721013  -0.207363  
H  0.85357    4.55311   3.82431    0.704075   0.46317    0.182283  
H -0.73229    4.52132   4.51839   -0.0745042  0.201523   0.96532   
H  1.92339    2.7297    3.13197   -0.133722  -0.414867   0.473008  
H  3.07368    1.11844   1.66848   -0.620803  -0.12535    0.0206262 
H  3.07885   -0.357363 -0.184522  -0.686135  -0.965578   0.371501  
H  0.27954   -1.56636  -0.565178  -0.417125  -0.182741   0.042551  
H  2.93722   -0.794567 -2.89961    0.0216129 -0.555337  -0.114301  
H  3.73929   -2.48326  -4.66941   -0.0333114  0.180217   0.521663  
H  1.68586   -5.56891  -2.46725    0.415295   0.489326  -0.115523  
H  1.18177   -3.91286  -0.637077  -0.225302  -0.311533  -0.148362  
H  0.0512312  1.61223  -1.28749   -0.456229   0.0601963 -0.101972  
H -1.20442    3.16789   0.254175   0.938139   0.171576  -0.120666  
36
Energy=-229.05207701 Properties=species:S:1:pos:R:3:forces:R:3
C  6.30491   1.03654    1.33922   -0.235834  -2.02657    0.376312 
N  5.64887   1.85883    0.339893   2.04739    1.10913    1.68337  
C  6.73903   2.15239   -0.561179   0.192955   0.638721  -0.330236 
C  4.37338   1.4722    -0.0640343 -0.168176  -0.694415  -0.385071 
C  4.13868   0.440038  -0.988679  -1.43136    1.38974   -0.320516 
C  2.83003  -0.0546651 -1.12406   -0.0906657 -0.333823  -0.642369 
C  1.7803    0.437374  -0.361145  -0.212256  -1.44457    5.44938  
C  0.582954 -0.374403   0.69873   -0.3213    -0.0310053 -4.98174  
C -0.562635  0.118254   0.168512   1.02928    0.163512   0.0261559
C -1.87262  -0.418945  -0.0796556 -2.03586   -0.546973   1.96227  
C -3.03522  -0.043663   0.659344   1.83752    0.99477    0.172682 
C -4.2173   -0.702419   0.552586  -0.73815   -0.986226   0.036491 
C -4.24231  -1.82895   -0.265714   0.784736  -0.596334  -0.98566  
N -5.4305   -2.6196    -0.41097   -1.37789   -0.819148   1.00947  
O -5.86587  -3.1858     0.607641   0.675212   0.926592  -1.50644  
O -5.96631  -2.66907   -1.50909    0.606997  -0.0362924  0.779458 
C -3.1265   -2.22378   -1.0337    -0.481923   0.311372  -0.118812 
C -1.96891  -1.45813   -0.980954  -0.388617  -0.502983  -0.129112 
C  2.06263   1.46938    0.576658  -0.48595   -0.0876261 -1.54573  
C  3.29129   2.04529    0.619491   1.24904    0.164347   1.48979  
H  5.60347   0.260301   1.63321   -0.356108  -0.0101468  0.737342 
H  7.05371   0.434986   0.779755   0.0939679  0.0503779  0.635301 
H  6.8063    1.44266    2.2609    -0.765045   0.35662   -1.13186  
H  7.75171   2.06619   -0.0876423 -1.11417    0.565521  -0.211507 
H  6.59187   3.13119   -0.982204   0.14538    0.569864  -0.241073 
H  6.7378    1.44483   -1.34637    0.193011  -0.862311  -1.32567  
H  4.88724   0.194892  -1.71765    0.17037   -0.476359   0.119738 
H  2.63264  -0.770686  -1.93122    0.128189  -0.0502908  0.591402 
H  0.592569 -1.41252    1.11299    0.609655   1.33556   -0.363255 
H -0.509607  1.04302   -0.369651   0.389907   0.721206  -0.186228 
H -2.90239   0.812927   1.33627   -0.270869  -0.476749  -0.264107 
H -5.1087   -0.500004   1.14756    0.373028   0.249278  -0.223508 
H -3.15247  -3.13081   -1.65231   -0.182616   0.590636   0.276421 
H -1.12666  -1.63359   -1.6278     0.0903897 -0.418477   0.0559646
H  1.21506   1.80246    1.14875    0.257413   0.334017   0.325003 
H  3.54903   2.71097    1.46598   -0.217653  -0.0709702 -0.833661 
36
Energy=-230.001499544 Properties=species:S:1:pos:R:3:forces:R:3
C -3.90914  -0.80784      1.41665   -1.47199    1.79034   -1.66818  
N -3.05367  -0.0807665    2.34854   -1.68699   -0.896919  -0.100708 
C -3.47654  -0.637615     3.6126     0.497112   0.661823   0.951567 
C -1.72648  -0.000485274  1.93426    1.03132   -0.533786  -0.083556 
C -0.84055  -1.09089      1.97374    1.05463    1.6756     0.24403  
C  0.382246 -0.986965     1.28846    0.680659  -0.400892   0.195435 
C  0.722054  0.149808     0.568507  -2.63578    1.91331   -4.44747  
C  1.38751   0.573212    -0.910852   2.66885   -2.90843    2.83938  
C  2.67865   0.77723     -0.553695  -0.741964   0.0322034 -0.398061 
C  3.86394   0.734278    -1.34688    0.584852   1.46143   -1.95175  
C  4.00147   1.42346     -2.58975   -1.72626   -0.0140854  0.909564 
C  5.10876   1.31974     -3.36808    0.676341  -0.699407  -0.722123 
C  6.10178   0.441289    -2.942      0.41705   -0.740905   1.08718  
N  7.29034   0.226276    -3.71601    0.528326  -0.213856  -1.67645  
O  7.146    -0.197292    -4.87681    0.144168   0.691181   1.72116  
O  8.37034   0.498374    -3.21107   -0.832023  -0.363627  -0.225246 
C  6.02129  -0.242225    -1.71031    0.123122   0.289864  -0.177303 
C  4.92162  -0.0237502   -0.890565   0.631017  -0.161739  -0.202402 
C -0.209831  1.22446      0.53808    0.843892  -0.487485   1.17878  
C -1.33012   1.18791      1.30406   -2.05007    0.0976456 -0.527988 
H -4.85951  -0.81603      1.94366   -0.316411  -0.517311  -0.20557  
H -4.12247  -0.0616972    0.620833   0.309049  -0.601195  -0.340897 
H -3.75798  -1.80716      0.922346   0.754366   0.799215   0.946942 
H -4.48939  -0.285753     3.94051    0.945609   0.249194  -0.372053 
H -2.73376  -0.427464     4.36164    0.158296   0.265962   0.608857 
H -3.56529  -1.68601      3.51173   -0.0041961 -1.522      0.260108 
H -0.997878 -1.88217      2.68152   -0.174375  -0.417065  -0.282553 
H  1.11745  -1.78939      1.42536   -0.387757   0.139251  -0.395847 
H  1.14602   0.324263    -1.97344   -0.48216    0.279042   1.57343  
H  2.90524   0.848474     0.490915   0.013713  -0.0543616  0.480472 
H  3.13686   2.0372      -2.88199    0.576146  -0.216236   0.0011886
H  5.23038   1.7667      -4.35551   -0.180077   0.124322   0.456221 
H  6.79889  -0.953489    -1.40125   -0.283762   0.567616  -0.242241 
H  4.85455  -0.418538     0.10855    0.133883  -0.381834  -0.0233817
H  0.100201  2.07322     -0.0450988 -0.447599   0.348151   0.0535292
H -2.12753   1.93732      1.13483    0.649002  -0.255027   0.535924 
36
Energy=-228.490327104 Properties=species:S:1:pos:R:3:forces:R:3
C  5.68638   -1.5319     2.23094   -2.36018    -0.312343   1.03241  
N  5.78633   -0.802747   0.980859   2.28575    -0.1299     0.935829 
C  6.94721   -1.4553     0.4208    -0.349267    0.242772  -2.46479  
C  4.61793   -0.546502   0.267635  -0.612384   -0.57597   -0.0144304
C  3.9625    -1.51656   -0.51006   -0.233299    1.59323   -1.17051  
C  2.66064   -1.24445   -0.964759   0.671372   -0.440754  -0.669736 
C  2.01021   -0.0590922 -0.651831  -2.23698    -1.57667    4.64184  
C  0.286527  -0.442251   0.0834506  1.68915     1.57935   -4.08898  
C -0.436479   0.679815   0.316788   1.2922      1.54811   -0.966607 
C -1.65919    1.1836    -0.287518  -1.02879    -0.767304   0.98737  
C -2.21121    2.49946   -0.336624   2.44295    -0.383709   1.02486  
C -3.488      2.74586   -0.726179  -1.0623     -0.236053  -0.18907  
C -4.28606    1.64156   -1.01416    0.248115   -1.24289   -0.261658 
N -5.65947    1.79672   -1.39873   -1.86828     0.390519   0.655957 
O -6.51592    1.63794   -0.510482   1.36746     0.103082  -1.3956   
O -5.91394    2.10853   -2.55347    0.344961   -0.292656   0.924255 
C -3.77837    0.325183  -1.00308   -0.113584    0.143229  -0.24497  
C -2.43648    0.124411  -0.706387  -1.77484    -0.0995601 -0.731733 
C  2.70083    0.88934    0.152985  -1.51719    -0.44974   -1.52492  
C  4.00327    0.695347   0.483363   0.722308   -0.176099   1.58816  
H  4.86095   -1.07514    2.77043    0.00181223  0.376303   0.656406 
H  5.25181   -2.52771    1.99623    0.471746   -0.207045   0.183361 
H  6.54444   -1.68777    2.94175   -0.509386    0.723851  -1.33309  
H  7.04249   -1.35229   -0.691633  -0.337413   -0.150985   0.71789  
H  6.95121   -2.49008    0.714346   0.200522   -0.742669  -0.376331 
H  7.80879   -0.989587   0.818253   1.00005     0.530921   0.570355 
H  4.51905   -2.33593   -0.923232  -0.100051   -0.460381   0.30251  
H  2.20517   -1.95001   -1.67037   -0.0120401   0.0921164  0.636272 
H -0.162706  -1.26705   -0.522579   0.750386    0.522268   0.836434 
H  0.0663871  1.51944    0.752441   0.786157    0.309933   0.387986 
H -1.53061    3.30385   -0.0214359 -0.502868   -0.221348  -0.122163 
H -3.97558    3.72136   -0.710628   0.515431   -0.194876  -0.1163   
H -4.42717   -0.537681  -1.20454    0.240074    0.599015  -0.0386564
H -1.95934   -0.836249  -0.796128  -0.489068   -0.154851   0.155252 
H  2.14418    1.78246    0.374565   0.202767    0.211384   0.370199 
H  4.46969    1.34114    1.25246   -0.125282   -0.150284  -0.897797 
36
Energy=-231.845887893 Properties=species:S:1:pos:R:3:forces:R:3
C -2.9653     1.31818     3.22806    0.601548   1.53659   -2.27567  
N -1.92042    0.44385     3.72666   -1.81338    0.509352   2.28457  
C -2.73127   -0.538215    4.40852    0.89916   -0.920051   0.951784 
C -0.86048    0.126305    2.88097   -0.216342  -0.147951  -0.818755 
C -0.962499  -0.808949    1.83679    1.65306    0.0244223  0.299499 
C  0.0647725 -0.859631    0.87878   -0.36242   -1.03464    0.389058 
C  1.15658   -0.00454789  0.932237   0.299168   1.33851    0.818454 
C  2.19855    0.216729   -0.037981   0.467992  -0.195155  -1.34826  
C  2.32705   -0.539007   -1.15537   -1.91528    0.256718  -1.17724  
C  2.9992    -0.269683   -2.41657    0.81215    0.035539   0.203183 
C  2.75916   -0.742273   -3.74233   -1.67314   -0.578606   1.97071  
C  3.6456    -0.568126   -4.75552    1.06213   -0.106093  -0.389098 
C  4.85903    0.0367788  -4.43777    0.605451   0.718145   0.94621  
N  5.88017    0.226344   -5.4274     0.847451  -0.902659  -1.33246  
O  6.36012   -0.793811   -5.95336   -0.792507   1.4875     0.765839 
O  6.19934    1.36923    -5.72297   -0.178494  -0.826303   0.431838 
C  5.13132    0.541467   -3.14863   -0.0882027  0.301121  -0.262618 
C  4.1536     0.442152   -2.16721    1.39679    0.536356  -1.07903  
C  1.2136     0.940199    1.99451    0.430671  -1.14021   -0.632166 
C  0.298536   0.907198    2.99684   -1.35305    1.74319    0.20713  
H -2.44745    2.19461     2.84764   -0.0581562  0.764715   0.166972 
H -3.34329    0.876177    2.28079   -0.492061  -0.0900146  0.269435 
H -3.85343    1.65329     3.83201    1.45201   -0.745179  -0.0079752
H -2.92056   -0.292545    5.48602    0.600641  -0.0669107 -0.715227 
H -2.28077   -1.50971     4.30753    0.209445  -0.61125    0.402632 
H -3.68639   -0.561718    3.95646   -1.19412   -0.508386  -0.492504 
H -1.68559   -1.59979     1.89619   -0.443712   0.153444  -0.372244 
H  0.0393978 -1.67097     0.141055  -0.101052   0.510632   0.164948 
H  2.84695    1.118       0.0911504 -0.697262  -0.926043   0.115659 
H  1.5896    -1.29426    -1.3381    -0.393457  -0.641971   0.477673 
H  1.80641   -1.27317    -3.8839     0.495625   0.213915  -0.157151 
H  3.54034   -0.972815   -5.76286   -0.310587   0.21224    0.383823 
H  6.1038     0.99028    -2.90589   -0.531484  -0.148929  -0.363316 
H  4.24966    0.909611   -1.20241    0.536547  -0.157806  -0.0832466
H  2.07425    1.5849      1.97832   -0.0333713  0.262571   0.389989 
H  0.245917   1.75162     3.7112     0.278229  -0.856801  -0.132435 
36
Energy=-229.745456144 Properties=species:S:1:pos:R:3:forces:R:3
C -1.35328   -4.71874  -0.155827  -1.94275    2.29194    1.79322  
N  0.0936922 -4.63836  -0.0353051 -0.980791  -2.33795   -1.00408  
C  0.42071   -5.72839  -0.925059   1.32204    0.596034  -1.03188  
C  0.668568  -3.37116  -0.0919956  0.0426177  0.841398  -0.844332 
C  0.783865  -2.63078  -1.2811     1.40831    0.561504   1.20797  
C  1.12356   -1.26968  -1.19367    0.534359   0.491897  -0.538825 
C  1.32886   -0.644856  0.0284245 -2.81312    0.194797   4.43041  
C  1.11352    0.758906  0.775183   1.71606    0.855965  -4.28097  
C  2.09974    1.5374    0.267699  -2.09597   -0.298399  -1.62849  
C  2.03995    2.97509   0.091706   0.232732   1.6085     0.60341  
C  1.67492    3.82866  -0.993087  -0.0840304 -2.86032   -0.156372 
C  1.81488    5.17801  -0.944691   0.571      0.964011   0.363452 
C  2.40821    5.71217   0.196334   0.183946  -0.505201   1.04618  
N  2.64192    7.12377   0.301089  -0.452245   1.70718    0.508441 
O  1.67549    7.85432   0.583937   1.47407   -1.30731   -0.616247 
O  3.78797    7.52379   0.152854  -0.83549   -0.318119   0.0902952
C  2.7626     4.91175   1.30289   -0.0897896  0.549844  -0.0991447
C  2.50125    3.54842   1.2579     0.157035   1.55889    0.270115 
C  1.18469   -1.42457   1.20973    0.952504  -0.42034   -1.07379  
C  0.990201  -2.7659    1.13142   -1.68406   -1.28302    0.765731 
H -1.65172   -5.03592   0.839833  -0.607956  -0.645472   0.167306 
H -1.74045   -3.67682  -0.163696  -0.13957   -0.269495  -0.440525 
H -1.93506   -5.30971  -0.916169   1.32371    0.578704   0.400433 
H  0.27104   -5.50103  -2.01276   -0.265333  -0.163441   0.526467 
H -0.143031  -6.59595  -0.630964  -0.130647  -0.215625   0.0118888
H  1.45012   -5.94649  -0.825386   1.40945   -0.452605   0.101192 
H  0.827591  -3.13915  -2.22528   -0.491461   0.113332  -0.220356 
H  1.33163   -0.731383 -2.12646   -0.405579  -0.0505177  0.348777 
H  0.245534   1.24033   1.2892     0.816193  -1.34277   -0.550057 
H  2.8318     1.07333  -0.361859   0.40366   -0.24951   -0.135167 
H  1.28308    3.31307  -1.88205    0.182599   0.430544   0.327507 
H  1.61941    5.86292  -1.77068   -0.232735  -0.476872   0.202733 
H  3.25581    5.3435    2.18403   -0.393514  -0.0371722 -0.507484 
H  2.63615    2.90291   2.10861    0.358099   0.188447   0.156918 
H  1.34223   -0.885868  2.12711   -0.0904244 -0.450058   0.371089 
H  0.700031  -3.32589   2.04155    0.647081   0.151202  -0.565815 
36
Energy=-229.630042635 Properties=species:S:1:pos:R:3:forces:R:3
C  5.85492  -1.62697    1.16842    0.739723  -0.330299    -2.72145  
N  4.85162  -2.62547    1.52115    1.52672    0.418215     0.498132 
C  5.39964  -3.12004    2.76302   -2.07497   -0.919358     1.13945  
C  3.54042  -2.17949    1.37501   -0.914578   0.724385     0.40964  
C  2.93613  -1.26452    2.25425   -1.36076   -1.10714     -0.377202 
C  1.71926  -0.672497   1.87428    0.79832   -1.10202      1.54982  
C  1.11739  -0.956475   0.656432   1.77303    4.48421     -0.715731 
C  0.363347  0.580506   0.416536  -2.34615   -4.47238     -1.51117  
C  0.29269   1.48569   -0.589383   2.06281   -1.88326      1.029    
C -0.81487   2.10587   -1.24769   -2.00437    1.88271      1.30993  
C -1.60806   3.12222   -0.634104   1.56086   -0.903292     0.942418 
C -2.73242   3.62212   -1.20732   -1.19181   -0.108386    -0.501164 
C -3.13937   3.04752   -2.40879    0.592525  -0.846429    -0.935426 
N -4.33679   3.47583   -3.07273   -1.9393     0.315137     0.222336 
O -5.42042   3.16491   -2.54665    1.72112    0.474191    -0.765085 
O -4.23198   4.14473   -4.09106    0.0337747 -0.687951     0.751824 
C -2.37589   2.05865   -3.0645    -0.120341   0.495258     0.0533677
C -1.17377   1.65269   -2.49963   -0.268263   0.0429701   -0.299211 
C  1.7701   -1.87396   -0.213283  -2.2719     1.55691      0.321083 
C  2.87196  -2.55112    0.199593   1.6968     0.183591    -0.460377 
H  6.77769  -2.18804    1.2897     0.495856   0.412771     0.182603 
H  5.79608  -1.56628    0.0600827 -0.155909   0.636719     0.291496 
H  6.00736  -0.584929   1.56432   -0.931031  -1.05516      0.268951 
H  4.72987  -3.8363     3.30667    0.174157   0.742328    -0.409059 
H  5.66954  -2.29054    3.39235    0.0416396  0.264276     0.835576 
H  6.27352  -3.67105    2.53963    0.974224  -0.638242    -0.287989 
H  3.2793   -1.19132    3.26851    0.399458   0.479195     0.0326198
H  1.19427  -0.0569621  2.615      0.390743   0.000767083 -0.451952 
H -0.580806  0.200782   0.878887   0.179319   1.39946     -0.136595 
H  1.19163   1.70937   -1.12743    0.791857  -0.242423    -0.337882 
H -1.25083   3.46455    0.348148  -0.350845  -0.04263     -0.510103 
H -3.40859   4.34341   -0.746789   0.506332  -0.0788116   -0.0369191
H -2.72429   1.59465   -3.99692    0.17276    0.463594     0.464694 
H -0.488552  0.993332  -3.00393   -0.2241    -0.321632    -0.145238 
H  1.26571  -2.04586   -1.14745    0.23806   -0.18268     -0.358934 
H  3.46968  -3.11732   -0.540849  -0.71577   -0.0545893    0.65854  
36
Energy=-234.117568438 Properties=species:S:1:pos:R:3:forces:R:3
C -3.70488    2.68461   1.09082   0.404539    0.2989      0.31428   
N -3.00618    2.51976  -0.162902 -0.990434    0.446828   -0.0889986 
C -3.82123    2.75745  -1.34727   0.563805   -0.321353   -0.237944  
C -1.8357     1.843    -0.227922  0.315293    0.0128681  -0.041321  
C -1.23424    1.32054   0.924123  0.0602275  -0.103122    0.625857  
C -0.0318778  0.656592  0.88803  -0.189075   -0.0781311  -0.206638  
C  0.646824   0.472223 -0.32397   0.00866511 -0.105449    0.237972  
C  1.87028   -0.262241 -0.465735 -0.0514216   0.03428     0.305957  
C  2.61549   -0.782301  0.531808 -0.621438    0.243353    0.0548418 
C  3.8418    -1.47862   0.379421  0.676591   -0.400072   -0.310202  
C  4.38688   -1.84587  -0.858957  0.0294051   0.138868   -0.451672  
C  5.59548   -2.49046  -0.971637 -0.16625    -0.290179   -0.238846  
C  6.28364   -2.83897   0.179584 -0.0343479  -0.0712696   0.36483   
N  7.49321   -3.58618   0.07943   0.134261    0.292235   -0.0728655 
O  7.92208   -3.86247  -1.02697  -0.159069   -0.00324021  0.00995986
O  8.05133   -3.88222   1.11591   0.178236   -0.198321    0.267742  
C  5.77476   -2.49394   1.44111   0.452154   -0.168681   -0.246683  
C  4.57987   -1.8281    1.51473  -0.0659395   0.0970022   0.836036  
C  0.0683528  1.03456  -1.46394  -0.130204    0.0700738  -0.0210157 
C -1.13161    1.69216  -1.43584  -0.228102    0.195339    0.0344895 
H -4.4653     3.45635   0.991342  0.0010244  -0.0136408  -0.0651485 
H -3.00706    3.02333   1.87075  -0.175299   -0.060576   -0.203308  
H -4.17904    1.76476   1.43295  -0.0814505  -0.171451    0.011629  
H -3.4368     3.59147  -1.9547   -0.0250385  -0.102566    0.239011  
H -3.80065    1.85543  -1.98152  -0.228956    0.252029    0.117808  
H -4.8421     2.98743  -1.04993   0.0964431  -0.108232   -0.0902103 
H -1.70559    1.42507   1.89952   0.0483269  -0.0535666  -0.345484  
H  0.336276   0.230632  1.80686   0.137958    0.0308025  -0.0105448 
H  2.18924   -0.380958 -1.48312   0.185169   -0.0013756  -0.271533  
H  2.27888   -0.673274  1.55403   0.0116683   0.0900285   0.0101156 
H  3.86089   -1.61055  -1.76877  -0.0993799   0.0398099  -0.0486605 
H  6.00102   -2.81039  -1.9298   -0.145906    0.213683    0.205874  
H  6.36756   -2.75721   2.31314  -0.264664    0.0588556  -0.12459   
H  4.18051   -1.55259   2.49299   0.155134   -0.101743   -0.257852  
H  0.589135   0.962355 -2.39643   0.168909   -0.0888336  -0.341035  
H -1.52222    2.13035  -2.3429    0.0291637  -0.073155    0.0381505 
36
Energy=-233.520283455 Properties=species:S:1:pos:R:3:forces:R:3
C  2.08358   4.13871   3.93989   0.339192    0.454405    0.0470751 
N  2.93221   3.46302   2.98533   0.698617    0.381102    0.698421  
C  4.25787   4.03594   2.78977  -0.387506    0.217908    0.372218  
C  2.40678   2.59694   2.08752  -0.186302   -0.510721   -0.301934  
C  1.03592   2.30981   2.07226  -0.243156    0.162992    0.237488  
C  0.483551  1.41189   1.19112   0.0945657  -0.636053   -0.89019   
C  1.28491   0.741195  0.257541  1.06863     0.240696    0.133306  
C  1.05553  -0.21069  -0.82871  -2.1457     -0.570264    0.627437  
C  0.607767 -1.46713  -0.62439   0.444681    0.931028    0.4541    
C  0.165932 -2.36747  -1.6276   -0.108199   -0.715465   -1.01423   
C  0.229471 -2.10431  -3.0032    0.201246    0.25874    -0.184327  
C -0.193407 -3.00832  -3.94811  -0.254705    0.139556   -0.258503  
C -0.751382 -4.20677  -3.5325   -0.106262   -0.379703    0.643136  
N -1.26065  -5.12898  -4.49274  -0.293427   -0.0161731  -0.0944448 
O -2.02383  -6.00382  -4.12315   0.234841    0.0973649   0.141177  
O -0.936587 -4.95677  -5.64979   0.100194   -0.0359757  -0.262123  
C -0.837669 -4.51175  -2.16539  -0.111241   -0.208047   -0.574253  
C -0.381977 -3.59814  -1.25205  -0.0393352  -0.329817    0.766042  
C  2.65755   0.994066  0.305761  0.13532     0.483223    0.363789  
C  3.21342   1.89128   1.17706   0.0815065   0.270945    0.376816  
H  1.59204   4.97503   3.44728  -0.343495    0.284267    0.00279467
H  2.69511   4.56109   4.75082  -0.104165   -0.256293   -0.199543  
H  1.32398   3.49573   4.38442   0.255413   -0.107158   -0.0864594 
H  4.26356   4.82153   2.01831  -0.082232   -0.149615    0.0376384 
H  4.57293   4.50608   3.73636   0.0120999  -0.312232   -0.37452   
H  4.96346   3.26046   2.4995    0.0503526   0.12852     0.201328  
H  0.353552  2.79472   2.76777   0.24246    -0.0913865  -0.285416  
H -0.58714   1.29037   1.20045  -0.0845335  -0.217477   -0.0815022 
H  1.0636    0.194331 -1.82209   0.264484    0.132413   -0.257924  
H  0.586766 -1.86278   0.382164 -0.110059    0.150745    0.111323  
H  0.634608 -1.17002  -3.35356   0.0633359   0.0919966   0.0200869 
H -0.180456 -2.78962  -5.01437   0.139997   -0.00526989  0.30246   
H -1.25017  -5.47867  -1.88956   0.0543782   0.278648    0.0655055 
H -0.441945 -3.83111  -0.186913  0.00824757  0.0242924  -0.318304  
H  3.30537   0.455317 -0.354562  0.222002   -0.131722   -0.276578  
H  4.28476   2.03054   1.18957  -0.111241   -0.055469   -0.141884  
36
Energy=-232.718637989 Properties=species:S:1:pos:R:3:forces:R:3
C  7.06469  -0.346607   0.135554   0.265998   0.231426   0.623248 
N  6.03696   0.650289  -0.0597362  0.966496   0.634977  -0.0373464
C  6.4355    2.01907    0.242295  -0.27537   -0.0163008 -0.62081  
C  4.73418   0.296423  -0.158612  -0.36947   -0.0476364 -0.198401 
C  4.33972  -1.04607   -0.0950029  0.165488  -0.445434  -0.270622 
C  3.0275   -1.43268   -0.22315   -0.91529    0.151058   0.205201 
C  2.0182   -0.481331  -0.422712  -1.61547    2.23707    1.97788  
C  0.533704 -0.501231  -0.0886147  1.19891   -2.05192   -1.98309  
C -0.488402  0.350998   0.134743   2.41484    0.33604   -0.422773 
C -1.87361   0.0548137  0.0475798 -1.40117   -0.860631   0.225861 
C -2.4488   -0.78397   -0.917386   0.562368  -0.208785  -0.0302577
C -3.78544  -1.10382   -0.91525   -0.588233   0.136959  -0.166749 
C -4.61207  -0.54009    0.0435117  0.633501   0.590491   0.435242 
N -6.01502  -0.79084    0.0197597 -1.01637   -0.249779  -0.302794 
O -6.74778   0.0475956 -0.474696   0.464194  -0.0852761  0.270656 
O -6.40143  -1.8549     0.457834   0.133549   0.0279089  0.0387921
C -4.08041   0.307337   1.02771   -0.750015  -0.37028   -0.361471 
C -2.73873   0.583305   1.01094    0.311129   0.561578   0.473624 
C  2.41935   0.851867  -0.532499   0.940976   0.357989  -0.147715 
C  3.72384   1.24425   -0.400264   0.214801  -0.0240725 -0.297836 
H  6.71983  -1.07768    0.863783   0.151227  -0.195723   0.122172 
H  7.96065   0.128976   0.561043  -0.262307  -0.0865097 -0.2206   
H  7.35527  -0.867849  -0.776522  -0.162223   0.0908903 -0.161233 
H  7.37104   2.29466   -0.268736  -0.261883  -0.286904   0.0829706
H  5.65198   2.70611   -0.118837   0.581319  -0.210781   0.350952 
H  6.57833   2.13834    1.31414   -0.0290314  0.146584   0.1817   
H  5.06966  -1.83839    0.0596405 -0.22517    0.269566  -0.122833 
H  2.79609  -2.47814   -0.101928  -0.187453  -0.106114  -0.0130893
H  0.326424 -1.52108   -0.349082  -1.2486    -0.728121   0.312545 
H -0.271867  1.38197    0.380392   0.097773   0.118228   0.173098 
H -1.83444  -1.21527   -1.68961    0.209477   0.0114118 -0.0388856
H -4.24015  -1.72345   -1.68609    0.293972   0.0657044  0.180658 
H -4.76187   0.696807   1.77943    0.298194   0.0557094 -0.11585  
H -2.3178    1.23825    1.7766    -0.160176  -0.204667  -0.192748 
H  1.68078   1.5977    -0.74277   -0.209787   0.224073   0.0390627
H  3.98311   2.28634   -0.519234  -0.226196  -0.0687296  0.0114349
36
Energy=-233.204310235 Properties=species:S:1:pos:R:3:forces:R:3
C  3.13689   -5.4015    0.691726   0.309639    0.368967  -0.48134   
N  1.8752    -4.77615   0.367705  -0.673885   -1.16342    0.282207  
C  0.841169  -5.69712  -0.0864077  0.18614     0.300204  -0.352696  
C  1.77286   -3.44193   0.163681  -0.0217399   0.573751   0.0691229 
C  2.88663   -2.60134   0.285629   0.320362   -0.198335   0.0964716 
C  2.80211   -1.24083   0.113374  -0.616499    1.00433   -0.463547  
C  1.578     -0.63447  -0.198824  -1.00073    -0.704377  -0.0342214 
C  1.08763    0.712652 -0.534377   1.97527     1.1832     0.975282  
C  0.862438   1.67888   0.380263   0.0468183  -1.41698   -0.237167  
C  0.631974   3.05164   0.105712  -0.471444    1.27038   -0.501175  
C  0.324354   3.56189  -1.16337   -0.0931175  -0.324804  -0.202687  
C  0.104325   4.89987  -1.38767    0.413696    0.413909  -0.231584  
C  0.239201   5.79108  -0.335099   0.326348   -0.424638   0.568304  
N  0.102006   7.19152  -0.561959  -0.223142    0.732366  -0.403438  
O  0.833994   7.72228  -1.37859   -0.122758   -0.399334   0.167437  
O -0.76914    7.77641   0.0483244  0.0874391  -0.0507224  0.246411  
C  0.548512   5.3256    0.952189  -0.35664     0.689749  -0.46123   
C  0.735122   3.98221   1.14456    0.054116   -0.318013   0.752042  
C  0.460557  -1.46879  -0.273754   0.173326   -0.650701   0.134468  
C  0.538781  -2.82519  -0.108796   0.181072   -0.395656   0.187382  
H  3.64148   -4.84038   1.47547   -0.0737379  -0.0695699  0.194504  
H  3.79004   -5.37141  -0.192839   0.108361   -0.190927   0.0353452 
H  3.03912   -6.43971   1.00885   -0.32348     0.178462  -0.0435384 
H -0.0998584 -5.18282  -0.336024   0.536013   -0.303801   0.194219  
H  1.19398   -6.19557  -1.00477   -0.150082   -0.101662   0.220757  
H  0.638609  -6.43266   0.689115   0.0151651  -0.10263   -0.00650017
H  3.8693    -3.00348   0.524669  -0.32817     0.0819274 -0.130169  
H  3.71411   -0.668999  0.163237  -0.018931    0.235932   0.0723259 
H  1.14847    0.970446 -1.57397   -0.134244    0.0396153 -0.369122  
H  0.819171   1.41393   1.42815    0.270697   -0.101077   0.0468751 
H  0.238844   2.89494  -2.00459   -0.0586613  -0.136303  -0.0248319 
H -0.0962782  5.30182  -2.37918   -0.0351186  -0.256719   0.221096  
H  0.608704   6.05852   1.75242    0.0819491  -0.28944   -0.0780532 
H  0.971494   3.61287   2.14461   -0.0542259   0.157578  -0.28192   
H -0.499677  -1.03095  -0.453201  -0.333731    0.125175  -0.134773  
H -0.361116  -3.42155  -0.152026   0.00391989  0.243562  -0.0262547 
36
Energy=-233.393754291 Properties=species:S:1:pos:R:3:forces:R:3
C  6.15432  -0.711979   -2.6906     0.577538   -0.157994   -0.0509504 
N  5.71641  -1.22301    -1.41208    0.644436   -0.130706   -0.2435    
C  6.41859  -2.4093     -0.939637  -0.493227    0.0950615   0.137955  
C  4.52269  -0.850059   -0.894223  -0.362713    0.22121     0.301662  
C  3.69727   0.0658069  -1.55892   -0.0922255   0.413876   -0.234149  
C  2.49568   0.482944   -1.03932    0.00469708 -0.537254    0.0295759 
C  2.04299  -0.00326878  0.194466  -0.207012   -0.361102   -1.49821   
C  0.692794  0.266077    0.633836  -0.602498    0.609101    0.535185  
C -0.46529   0.483431   -0.0237966  2.62549     0.103531   -0.774328  
C -1.71479   0.927957    0.492379  -1.68612     0.171944    1.46452   
C -2.08      2.24229     0.815988   0.605433    0.031547   -0.372546  
C -3.30381   2.55661     1.35672   -0.13795     0.10662     0.424873  
C -4.19675   1.53618     1.64262    0.254014   -0.447846   -0.0218972 
N -5.43264   1.83609     2.28608   -0.379452    0.255364   -0.0779393 
O -5.56593   2.92457     2.81697    0.188896   -0.184034   -0.105869  
O -6.30468   0.992931    2.24073   -0.0905473  -0.166104    0.103157  
C -3.87274   0.205127    1.33804   -0.679851    0.465141    0.12742   
C -2.65428  -0.0686578   0.775085  -0.0316302  -0.675957   -0.258535  
C  2.88902  -0.880113    0.876934  -0.236732    0.308569    0.13265   
C  4.08442  -1.3039      0.362566   0.305781    0.101542   -0.20189   
H  6.36219  -1.54709    -3.35625   -0.056144   -0.109805   -0.250548  
H  7.09543  -0.154311   -2.57534   -0.12834    -0.00130472  0.0624933 
H  5.42469  -0.0560863  -3.16542    0.361637   -0.29154     0.105729  
H  6.56128  -2.40287     0.152123   0.0265043   0.180549   -0.390221  
H  5.81567  -3.29972    -1.18454    0.287799    0.0256458   0.0124048 
H  7.39467  -2.47081    -1.41606   -0.0975504   0.0110307   0.0140564 
H  3.98455   0.483512   -2.52198   -0.256486   -0.0575558   0.396484  
H  1.88931   1.14219    -1.63844   -0.124616    0.117227    0.139114  
H  0.717115  0.341091    1.70373   -0.613752    0.0569596   0.634901  
H -0.486046  0.38946    -1.10123    0.209885   -0.118894   -0.254641  
H -1.39524   3.05207     0.628501   0.222435    0.0147457  -0.0854854 
H -3.57345   3.5713      1.64412    0.138894   -0.222528   -0.208065  
H -4.61939  -0.556228    1.54785    0.277345    0.0708394  -0.00965296
H -2.3977   -1.10169     0.531369  -0.082391    0.303247    0.119105  
H  2.60017  -1.22529     1.84821   -0.200132   -0.203203    0.329439  
H  4.71248  -1.96352     0.943745  -0.171418    0.00207548 -0.0322944 
36
Energy=-233.182955346 Properties=species:S:1:pos:R:3:forces:R:3
C  7.02712  -0.0961062  -0.434803   -0.369985  -0.133158   -0.502167  
N  6.03331   0.145475    0.585692    1.09593   -0.422056    0.60937   
C  6.55119   0.16823     1.94769     0.0242875 -0.292876   -0.218953  
C  4.7108   -0.00731068  0.341016   -0.556349   0.026135   -0.237266  
C  4.24442  -0.366724   -0.929908    0.0106197  0.0543898  -0.211759  
C  2.90591  -0.498247   -1.21077    -1.20771   -0.333723    0.408891  
C  1.94203  -0.276604   -0.218097    0.0129436  0.417758    1.46662   
C  0.478279 -0.429172   -0.0230276  -0.124672   0.0489828  -2.77181   
C -0.436691  0.545719   -0.205514    1.37168   -0.260673    0.0789388 
C -1.83358   0.360286   -0.368111   -1.25506   -0.376862    0.423618  
C -2.43148  -0.867253   -0.68628     0.214934  -0.386266    0.109984  
C -3.79343  -1.0205     -0.788813   -0.0739751 -0.133769   -0.405328  
C -4.61085   0.0860831  -0.622533    0.143965   0.385756   -0.01111   
N -6.01745  -0.0403562  -0.814558   -0.212753  -0.157515    0.283721  
O -6.47289  -1.13047    -1.11226     0.194099   0.118631   -0.0367623 
O -6.69442   0.951571   -0.63783    -0.182366   0.193675   -0.065764  
C -4.05605   1.33554    -0.305511   -0.554448  -0.295053   -0.0645882 
C -2.69596   1.44591    -0.185003    0.167638   0.785788    0.136188  
C  2.40719   0.127037    1.03534     0.761905   0.211905   -0.016854  
C  3.7391    0.25452     1.32326     0.648059   0.140876    0.0329745 
H  7.42287   0.846826   -0.806257    0.172147   0.208751    0.00420442
H  6.5583   -0.604194   -1.29039     0.533797   0.0683549   0.359972  
H  7.85514  -0.711899   -0.0838016  -0.0865554 -0.00478595  0.108855  
H  5.97846  -0.482587    2.62648     0.0418597  0.143667   -0.275335  
H  7.58711  -0.209788    1.93024    -0.390994   0.317976    0.11481   
H  6.52563   1.18343     2.33782     0.137661   0.106198    0.139996  
H  4.93632  -0.555811   -1.74845    -0.440622   0.0977675   0.201988  
H  2.62859  -0.83713    -2.19539    -0.216798   0.0696403  -0.0943272 
H  0.163431 -1.4545     -0.00137772 -0.249362  -0.367846    0.190764  
H -0.109647  1.57614    -0.24311     0.158397   0.0304718  -0.0545233 
H -1.81857  -1.73818    -0.846331    0.150197  -0.040156   -0.0166013 
H -4.25644  -1.96357    -1.07369     0.21504    0.186888    0.167739  
H -4.73972   2.16588    -0.149639    0.26676   -0.101645   -0.0677597 
H -2.25809   2.41423     0.0660225  -0.172452  -0.264269   -0.0634426 
H  1.69508   0.360684    1.79971    -0.19878    0.0141257   0.310867  
H  4.04401   0.594571    2.30241    -0.0290334 -0.0570854  -0.035146  
36
Energy=-232.812348752 Properties=species:S:1:pos:R:3:forces:R:3
C  1.09178    5.74623  -0.725419  -0.258915    0.224346   -0.12594  
N  0.562819   4.87116   0.295224   0.0335612   1.12251     0.476942 
C  0.434973   5.47248   1.61647   -0.539917   -0.305891   -0.164018 
C  0.562752   3.52838   0.124445  -0.149137   -0.61966    -0.0484645
C  1.03075    2.9473   -1.061     -0.124713    0.326245   -0.481796 
C  1.01276    1.58946  -1.27011    0.0632553  -0.384153    0.496597 
C  0.519724   0.721221 -0.286928   2.30753     0.632551    0.832243 
C  0.877591  -0.716529 -0.279093  -0.926858   -0.988234   -0.44227  
C  1.88416   -1.54569   0.0675856  0.918958    2.52956     0.0754937
C  2.04376   -2.95826  -0.0593195 -1.38103    -1.41413    -0.414051 
C  3.19452   -3.7209   -0.303634   0.228425    0.911583    0.25803  
C  3.16523   -5.09162  -0.399415  -0.0754496  -0.438929   -0.199314 
C  1.94889   -5.74844  -0.302213  -0.648115    0.55309     0.0744749
N  1.87993   -7.16176  -0.474123   0.123651   -0.768078   -0.324513 
O  1.17506   -7.60844  -1.36184   -0.0356477   0.38388     0.34492  
O  2.57097   -7.84656   0.251785   0.0934903   0.0791452   0.0607703
C  0.770601  -5.02549  -0.0604594  0.273282   -0.808948   -0.157679 
C  0.840956  -3.66239   0.0558617 -0.753147   -0.162564    0.108442 
C  0.0107075  1.30596   0.874695  -0.00927401 -0.277247   -0.182111 
C  0.0307258  2.65714   1.09164   -0.169343    0.365462   -0.367102 
H  1.31842    6.7169   -0.28934    0.077812   -0.0337671   0.0453855
H  0.338973   5.91678  -1.5091     0.0956427  -0.117408    0.0350035
H  1.99235    5.35281  -1.19682    0.0905917   0.0644051   0.120478 
H -0.090238   6.43938   1.57637    0.151462   -0.312237   -0.206697 
H -0.163544   4.80249   2.25617    0.407249    0.540592   -0.174368 
H  1.41939    5.63095   2.05155    0.130414    0.00450854  0.230418 
H  1.42913    3.56058  -1.86702   -0.201313   -0.161524    0.25943  
H  1.44628    1.21439  -2.18259   -0.0197061  -0.210849   -0.0239038
H -0.0291597 -1.12334  -0.683091  -0.316576   -1.27036    -0.423763 
H  2.78892   -1.12963   0.490003   0.196764    0.639633   -0.0245128
H  4.14942   -3.23428  -0.409325   0.103314    0.211691   -0.0198008
H  4.05124   -5.68141  -0.62748   -0.131408    0.299495    0.167565 
H -0.153621  -5.5878    0.0433806  0.109468    0.26319    -0.0672586
H -0.0714413 -3.09425   0.24856    0.30729    -0.294219   -0.0236636
H -0.426453   0.675532  1.62129   -0.001451   -0.294166    0.335449 
H -0.399306   3.05936   1.99752    0.0298361  -0.289525   -0.0504164
36
Energy=-232.588295091 Properties=species:S:1:pos:R:3:forces:R:3
C  6.94507   -1.20237    0.224723   -0.239144   -0.326288  -0.25029   
N  6.0712    -0.122649  -0.172482    1.02494     0.389498   0.0851308 
C  6.66977    1.20535   -0.128045    0.276853   -0.426755   0.14612   
C  4.72745   -0.281805  -0.207583   -0.514926   -0.118759  -0.121258  
C  4.13434   -1.51466    0.092781    0.00368643 -0.401779  -0.139121  
C  2.77546   -1.70931    0.0346706  -0.955456    0.342071   0.11685   
C  1.91836   -0.662678  -0.330715   -1.01541     2.81186    1.37535   
C  0.458002  -0.395492   0.00286947  0.292596   -2.19632   -1.25343   
C -0.415569   0.629786   0.0838692   3.20403    -0.252766   0.449568  
C -1.83446    0.588258   0.186159   -2.17789    -0.858952  -0.00324332
C -2.5962     0.346075   1.33796     0.773867    0.143162   0.0786353 
C -3.9688     0.280121   1.31496    -0.622905   -0.20955   -0.123601  
C -4.62968    0.406532   0.103513    0.806618    0.0614369 -0.60225   
N -6.04631    0.262454   0.0393686  -1.05099    -0.31022    0.183625  
O -6.50665   -0.782801  -0.38481     0.422152    0.362639  -0.0387358 
O -6.72194    1.1807     0.45623     0.15162     0.035981  -0.0123248 
C -3.90781    0.647349  -1.07563    -0.940439   -0.0614777  0.434166  
C -2.54217    0.73349   -1.01128     0.459444    0.267165  -0.52067   
C  2.51541    0.552016  -0.674876    0.914882    0.0792357 -0.213818  
C  3.86764    0.754199  -0.613769    0.365913   -0.0568932 -0.270008  
H  7.89464   -1.12551   -0.300747    0.0885779   0.14324   -0.0261045 
H  6.50111   -2.16803   -0.0587652   0.286687    0.373532   0.0467163 
H  7.13625   -1.21627    1.2977      0.0187713   0.0399693  0.188393  
H  6.55428    1.68284    0.857351   -0.0800843  -0.110439  -0.112825  
H  7.75165    1.10193   -0.315574   -0.459774    0.114734  -0.0729592 
H  6.21545    1.84762   -0.879424    0.22583    -0.0249359 -0.0220974 
H  4.73855   -2.37119    0.385669   -0.284653    0.293151  -0.0284805 
H  2.39038   -2.6686     0.339158   -0.205727   -0.0796793  0.00230145
H  0.0904541 -1.3996    -0.0842303  -1.35048    -0.467653   0.476297  
H -0.0375946  1.64086    0.15449     0.261723    0.237869  -0.151743  
H -2.10703    0.218086   2.28882     0.212257   -0.0262648  0.0640822 
H -4.55877    0.0537663  2.2013      0.301455    0.157123  -0.117451  
H -4.47254    0.774731  -1.99542     0.303296   -0.0815037  0.0921215 
H -1.97476    0.925282  -1.92431    -0.194709   -0.0820346  0.254902  
H  1.89406    1.35495   -1.01428    -0.172826    0.263847   0.00204484
H  4.27979    1.70628   -0.915433   -0.129799   -0.0242417  0.0841078 
36
Energy=-233.52401575 Properties=species:S:1:pos:R:3:forces:R:3
C  1.84369    1.04836   -5.58753  -0.01843    0.408383    -0.0628826
N  2.82474    0.968113  -4.53001   0.658872  -0.26304     -0.769794 
C  4.20712    0.820473  -4.96714  -0.290454   0.335603    -0.309514 
C  2.45664    0.664067  -3.2634   -0.104815   0.000360314  0.493492 
C  1.11188    0.46414   -2.92637  -0.481456   0.0414716   -0.193591 
C  0.710412   0.184657  -1.64243   0.254254  -0.165129     0.337001 
C  1.64814    0.0848589 -0.605954  0.20516    0.0998793   -0.336944 
C  1.39928   -0.222641   0.775215 -1.4898    -0.291535     0.579306 
C  0.213738  -0.0413062  1.39367   0.0426063  1.14626     -1.37207  
C -0.172535  -0.251676   2.75      0.431961  -0.994558     1.69792  
C -0.613889   0.679497   3.70062  -0.147663   0.314946    -0.78486  
C -0.921779   0.326136   4.99262   0.319043  -0.0352944    0.496324 
C -0.743913  -0.988665   5.39263   0.372055  -0.307646    -0.536604 
N -0.972405  -1.35931    6.7498   -0.289894   0.0793727    0.682463 
O -0.432343  -0.71054    7.62834  -0.0603447  0.0103507   -0.394954 
O -1.72814   -2.28591    6.95888   0.109123  -0.22542     -0.113344 
C -0.301652  -1.95458    4.47564  -0.509696   0.0408207    0.827042 
C -0.0294646 -1.57182    3.18881   0.239344  -0.640464    -0.173724 
C  2.98279    0.330682  -0.935575  0.0331933 -0.0503151   -0.264854 
C  3.39005    0.604025  -2.2133   -0.113181   0.137814    -0.207589 
H  2.34862    1.09312   -6.55021   0.0473434 -0.0683981    0.0287931
H  1.25601    1.97333   -5.49251   0.0365692 -0.154698     0.070958 
H  1.15401    0.204361  -5.5903    0.0496616 -0.131146    -0.0390776
H  4.32104    0.0203578 -5.71492  -0.151818   0.0659135    0.207833 
H  4.52064    1.7626    -5.44718   0.0778348 -0.237741     0.210642 
H  4.85035    0.595902  -4.11902  -0.0152355  0.0787254   -0.360175 
H  0.329636   0.524903  -3.68062   0.301534   0.00295536   0.17385  
H -0.334735  -0.0165174 -1.47382  -0.0575501  0.0382827    0.177731 
H  2.21532   -0.665638   1.31256   0.284068   0.100037     0.277361 
H -0.609501   0.390445   0.840497  0.07254    0.302849    -0.412391 
H -0.736232   1.7131     3.42407   0.018156   0.135017    -0.188395 
H -1.22724    1.05457    5.7416    0.0202804 -0.0952367   -0.333449 
H -0.21145   -2.97915    4.82675   0.0750344  0.185066    -0.199184 
H  0.310613  -2.31928    2.46906  -0.0802646  0.225289     0.26086  
H  3.71743    0.319645  -0.157025  0.255161  -0.0661184    0.273538 
H  4.43214    0.811405  -2.40919  -0.0931927 -0.0226561    0.25828  
36
Energy=-233.010559962 Properties=species:S:1:pos:R:3:forces:R:3
C  6.78896  -0.471289   1.71012    -0.506364  -0.0571848   0.431031  
N  6.01503   0.261653   0.734565    0.883693   0.773815   -0.281699  
C  6.60784   1.52477    0.314102   -0.319135   0.0804015   0.360356  
C  4.71035  -0.0161634  0.504662   -0.317788  -0.229075   -0.127191  
C  4.05775  -1.05187    1.18537     0.179618  -0.496277    0.117761  
C  2.7431   -1.37278    0.947646   -0.80478    0.225937   -0.244454  
C  1.99348  -0.661461   0.00125161 -1.22076    2.94006     0.390973  
C  0.492759 -0.4496    -0.0553735   0.750217  -2.36985    -0.159353  
C -0.435116  0.493989  -0.319135    2.59653    0.0311271   0.764438  
C -1.83262   0.298757  -0.482465   -1.48758   -0.742515   -0.185273  
C -2.64722  -0.479706   0.35179     0.352926  -0.13483     0.282971  
C -3.99029  -0.654295   0.118132   -0.179764  -0.357687   -0.0767402 
C -4.55806  -0.0841878 -1.01012     0.222494   0.487264   -0.475584  
N -5.93374  -0.310315  -1.30722    -0.0941276 -0.17098    -0.24729   
O -6.40074   0.149797  -2.33416     0.176573   0.0821359   0.169157  
O -6.5585   -1.0008    -0.528533   -0.244921  -0.0617149   0.17234   
C -3.78032   0.701068  -1.87495    -0.610394  -0.131091    0.177148  
C -2.45041   0.875559  -1.59666     0.327824   0.664122   -0.423157  
C  2.65936   0.33962   -0.709264    0.702976   0.160771    0.0165937 
C  3.96693   0.668003  -0.473501    0.354585  -0.233041   -0.187343  
H  6.73442  -1.53861    1.50623     0.11279   -0.102438   -0.141225  
H  6.35171  -0.314474   2.70721     0.200951   0.00361336  0.0880065 
H  7.83656  -0.172475   1.7458     -0.210625   0.128402   -0.28322   
H  5.88836   2.17432   -0.20818     0.357572  -0.36004     0.315722  
H  6.9455    2.06821    1.21242     0.060804  -0.0775071  -0.30284   
H  7.44778   1.33388   -0.35039     0.154493   0.0480678  -0.00583173
H  4.57769  -1.64524    1.93508    -0.105466   0.234032   -0.228909  
H  2.29444  -2.14179    1.55473    -0.201268  -0.0688463  -0.00667753
H  0.205031 -1.48269   -0.026476   -1.45319   -0.521939    0.246489  
H -0.134364  1.53213   -0.363324    0.223092   0.146007   -0.286311  
H -2.22671  -0.955758   1.22146     0.216843   0.00514075  0.0865295 
H -4.6153   -1.28967    0.743082    0.236028   0.248742   -0.0374931 
H -4.2779    1.15645   -2.72713     0.248424  -0.11702     0.11584   
H -1.84058   1.48916   -2.26298    -0.198535  -0.182549    0.161664  
H  2.1325    0.86342   -1.47998    -0.229349   0.244487   -0.148952  
H  4.44134   1.43413   -1.06958    -0.174383  -0.0895359  -0.047477  
36
Energy=-233.025380954 Properties=species:S:1:pos:R:3:forces:R:3
C -6.04445   0.124932    3.08352    0.0700679 -0.192707   -0.0460104
N -5.80107  -0.0513864   1.65357   -2.58531    0.828434    1.29675  
C -6.93673   0.00324274  0.752184   0.616146  -0.851975    0.0863007
C -4.53533  -0.15842     1.15356    2.39808    0.109315   -0.267067 
C -3.68042   0.962403    0.927256  -0.714834  -0.959128   -0.212127 
C -2.37014   0.792937    0.558491   0.290715   0.398862   -0.525567 
C -1.80031  -0.464579    0.339719  -1.11789   -0.0812299   0.247406 
C -0.44867  -0.629      -0.108367  -0.666536   0.0504325   0.0153273
C  0.42748   0.362448   -0.245971   0.156201   0.885116    0.449965 
C  1.71173   0.296714   -0.865889   0.586991  -0.53124    -0.0418358
C  2.35181  -0.899537   -1.24467    0.849063   0.145539   -0.431832 
C  3.60383  -0.902376   -1.86059   -0.553555   0.554523    0.222169 
C  4.23322   0.318175   -2.11745   -1.44901    0.187968    0.315176 
N  5.47847   0.397311   -2.73263    1.44032   -0.979811    0.0813604
O  6.12001  -0.639011   -2.83036   -0.197096  -0.345307   -0.127114 
O  5.94036   1.45952    -3.06705   -0.208279   0.979809   -0.24953  
C  3.587     1.49998    -1.74544    0.591384   0.0913367  -0.294317 
C  2.38306   1.50023    -1.11128    0.143666  -0.568668    0.0927826
C -2.6624   -1.56576     0.492011   0.759514   0.111522    0.142004 
C -3.96622  -1.42614     0.936433   0.72969    0.835768    0.081822 
H -5.65991  -0.759552    3.60269   -0.223575  -0.147041    0.151388 
H -7.11244   0.286973    3.37972    0.902727  -0.283288   -0.744325 
H -5.47694   0.955144    3.48175    0.206847   0.546495    0.0927516
H -6.98226  -0.981922    0.310347  -0.48062   -0.468531   -0.556476 
H -7.89598   0.231357    1.18576    0.0169805 -0.0135224   0.676183 
H -6.79418   0.712671   -0.0279961  0.325639   0.753537   -0.793616 
H -4.09754   1.94641     0.930294  -0.163962   0.365635    0.335441 
H -1.75423   1.64976     0.287836  -0.36568    0.00381326  0.357067 
H -0.218706 -1.61007    -0.4263     0.335519  -0.832272   -0.32636  
H  0.170587  1.35194     0.151155   0.108761  -0.352775   -0.302193 
H  1.93758  -1.86819    -1.05604   -0.417596  -0.107576    0.128747 
H  4.09167  -1.80537    -2.17496    0.0204985 -0.21223     0.0838136
H  4.07418   2.42652    -1.96996    0.252723   0.316562   -0.0158861
H  1.9996    2.41999    -0.747638  -0.462994   0.53982     0.0611351
H -2.1859   -2.52711     0.308725  -0.501725  -0.0729438   0.154632 
H -4.4845   -2.2894      1.2539    -0.692881  -0.704241   -0.137967 
36
Energy=-232.367079003 Properties=species:S:1:pos:R:3:forces:R:3
C -3.77664   2.22848    4.64268  -0.588774   -0.0414079 -0.121907  
N -3.92111   0.944613   3.9584   -0.00103351  0.623245   1.46345   
C -4.74095  -0.111953   4.52374  -0.108403    0.82758   -0.863782  
C -3.31585   0.750767   2.75023   1.25927     0.135606  -2.32894   
C -3.85356   1.22342    1.51501   0.37435    -0.795673   1.06022   
C -3.14004   1.1283     0.347361  0.0782348  -0.244462  -0.928811  
C -1.87695   0.533738   0.276607 -0.553621   -1.04513    1.67726   
C -1.15552   0.315462  -0.944564  0.381052    0.104475  -0.274887  
C -0.343674 -0.699248  -1.22884  -1.15739    -1.08207    1.14079   
C  0.500227 -0.939377  -2.36283   0.579562    0.471514  -1.71297   
C  0.080856 -1.21683   -3.67864   0.608385    0.17559    0.0272928 
C  0.985103 -1.30152   -4.73792   0.603368    0.186686   0.598733  
C  2.34335  -1.09402   -4.48503  -1.24836    -0.271666   1.83156   
N  3.3253   -1.19813   -5.46636   0.617969    0.723847  -2.55886   
O  3.42822  -0.226873  -6.20199  -0.032409    0.220397   0.255055  
O  3.96014  -2.20501   -5.65778   0.00812692 -0.549907   0.776033  
C  2.74904  -0.811397  -3.17805   0.585682   -0.311262  -0.807132  
C  1.87111  -0.765847  -2.1394   -0.652042   -0.318267  -0.327062  
C -1.37836   0.0029164  1.4802    0.195717    0.32539   -0.487796  
C -2.04435   0.153162   2.68471  -0.242562    0.636676  -0.953143  
H -4.79113   2.5722     4.87154  -0.0425857   0.412603  -0.0883758 
H -3.22737   3.04326    4.10503  -0.52348    -1.14509    0.00645827
H -3.29659   2.10528    5.60407   0.446981   -0.151493   0.372385  
H -5.46175  -0.312869   3.74405  -0.604416   -0.561339  -0.152387  
H -4.27612  -1.04015    4.81111   0.827522   -0.279191  -0.099927  
H -5.26622   0.228787   5.38413  -0.374476    0.535275   0.649552  
H -4.87123   1.54791    1.47854  -0.281768    0.416581   0.116389  
H -3.59596   1.39544   -0.605279 -0.0190664   0.266714   0.266221  
H -1.24759   1.14148   -1.597     0.0363928   0.61683   -0.995447  
H -0.323085 -1.56312   -0.553495  0.0132366   0.34226    0.177381  
H -0.939535 -1.40974   -3.93757  -0.419417    0.121469   0.287172  
H  0.676007 -1.48923   -5.74858  -0.218062   -0.149287  -0.0797862 
H  3.79081  -0.633511  -3.00686   0.395566   -0.0250669  0.116009  
H  2.25255  -0.665874  -1.15464   0.0714292   0.354915   0.636872  
H -0.396004 -0.456306   1.38579  -0.191025    0.0395263  0.517221  
H -1.52088  -0.0533488  3.57799   0.176049   -0.565868   0.805166  
36
Energy=-232.314780873 Properties=species:S:1:pos:R:3:forces:R:3
C -3.03542    5.04733    1.65753   0.308226   -0.165357   0.0570541
N -2.80675    3.89769    2.53001  -1.10214     1.86924    0.730123 
C -3.12136    4.01785    3.94144   0.780824    0.466215  -0.494227 
C -2.40573    2.69146    2.03225   0.491681   -2.01622   -1.65683  
C -3.29629    1.75328    1.42806   0.869905    0.641806   0.95846  
C -2.82516    0.619441   0.816493  0.0699765  -1.21848    0.0333398
C -1.46829    0.285614   0.779453  0.302458    2.09058    1.37431  
C -0.941497  -0.917894   0.20355  -0.0860973  -0.827673  -1.0202   
C -0.309865  -0.999399  -0.96433   0.455199    2.365     -2.1256   
C  0.0198086 -2.05576   -1.9002   -0.111164   -1.55863    1.16388  
C  0.183579  -2.11615   -3.29796   0.0675442  -0.168109   0.241009 
C  0.512978  -3.30457   -3.9507   -0.0257547   0.109545   0.884019 
C  0.695572  -4.4637    -3.19246  -0.0629063   1.2646     0.947029 
N  1.02756   -5.6876    -3.76452  -0.228903   -0.739512  -1.67936  
O  1.11827   -5.72284   -4.98338   0.177667    0.258759  -0.190899 
O  1.12912   -6.68499   -3.09492   0.173541   -0.305569   0.923966 
C  0.538918  -4.39236   -1.80573   0.133381   -0.764939  -0.179899 
C  0.181196  -3.24147   -1.17397   0.0273382  -0.65332   -0.949932 
C -0.59797    1.17325    1.43797  -0.0459796  -0.420105  -0.786115 
C -1.03912    2.36101    1.99615  -0.774317   -0.433603  -0.716273 
H -2.28422    5.02508    0.860707  0.124844    0.139025   0.180893 
H -3.01311    6.05174    2.15279   0.213716   -1.12301   -0.0100505
H -3.98741    4.96642    1.15052  -0.64652     0.0279886 -0.149679 
H -2.25941    4.51501    4.36301   0.276042    0.365924   0.823067 
H -4.00334    4.58096    4.19676  -0.468081    0.38998   -0.39722  
H -3.22999    3.07413    4.42091   0.0342224  -0.947003   0.0905165
H -4.35016    1.87616    1.55655  -0.385711    0.267486  -0.207218 
H -3.51397   -0.140671   0.449727 -0.0571982   0.361148  -0.172014 
H -1.22315   -1.78678    0.734738 -0.445745   -1.01591    0.31821  
H  0.0164254 -0.0733577 -1.45298  -0.524161    0.462308   0.405606 
H  0.0350615 -1.27283   -3.93999  -0.0482712   0.528453   0.106991 
H  0.66332   -3.35894   -5.01214  -0.107802    0.126381  -0.169109 
H  0.704293  -5.28534   -1.23874   0.00305579 -0.403181   0.151473 
H -0.0388028 -3.27742   -0.13689   0.163764    0.0913195  0.575046 
H  0.448917   0.87858    1.39295  -0.0757083   0.433575   0.256277 
H -0.321758   3.08796    2.26367   0.523066    0.501292   0.683368 
36
Energy=-232.46668984 Properties=species:S:1:pos:R:3:forces:R:3
C  2.2307   -4.40199   1.53285   -0.372771   -0.413848   -0.302653 
N  1.87399  -3.77902   0.259231   1.00528    -1.22969     0.581749 
C  2.31807  -4.37099  -0.989388  -0.783506    0.753087    0.503089 
C  1.07333  -2.6734    0.248702  -1.61825     2.05611     0.50416  
C -0.347876 -2.72886   0.372919   1.24287     0.0698729  -0.51549  
C -1.09471  -1.58527   0.499383  -0.605702    0.340515   -0.509072 
C -0.532857 -0.305618  0.472673   0.918757   -1.46413    -0.568957 
C -1.3351    0.881794  0.51591   -0.520142    0.283882   -0.221794 
C -2.52766   1.02714  -0.0552415 -0.345777   -1.85306     0.458334 
C -3.38891   2.16882  -0.159637  -0.41616     1.76753     0.42072  
C -4.09173   2.79123   0.890532   0.00425535  0.313258   -0.467782 
C -4.79619   3.98088   0.702495   0.33322    -0.242567   -0.833716 
C -4.79358   4.57503  -0.561957   1.11178    -1.74587     0.854421 
N -5.49198   5.75741  -0.789086  -1.5941      1.44679    -1.40708  
O -6.65877   5.67078  -1.14434    0.203028   -0.477611    0.435652 
O -4.91821   6.8173   -0.759529   0.721246    0.278392    0.439764 
C -4.08696   3.95457  -1.59558   -0.767508    0.986393   -0.0837462
C -3.43124   2.77515  -1.42056   -0.362069   -0.240411    0.737574 
C  0.85912  -0.248651  0.277334  -0.664101    0.537175    0.614564 
C  1.64379  -1.38808   0.223031  -1.1212     -0.051834    0.398185 
H  2.02169  -5.47146   1.42206   -0.185126   -0.14849     0.302877 
H  1.72014  -4.02353   2.45519    0.114939   -0.0285351  -1.23093  
H  3.29535  -4.3395    1.71316    0.532872    0.269818    0.0672727
H  1.72651  -3.8735   -1.74463   -0.0317689   0.0571497  -0.442573 
H  3.35829  -4.28853  -1.25646    0.698467    0.444407    0.290702 
H  2.09174  -5.41031  -1.01916   -0.357398   -1.09703     0.0804048
H -0.846916 -3.66561   0.247515  -0.0914442  -0.447052    0.282015 
H -2.18317  -1.62904   0.489715   0.217348   -0.258763    0.324787 
H -0.849395  1.6959    0.982592   0.308062    0.995741    0.270138 
H -3.02196   0.143152 -0.475993   0.412811    0.0734862  -0.169415 
H -4.15507   2.37816   1.87584    0.326561   -0.37395     0.21001  
H -5.31628   4.47722   1.4996    -0.100917   -0.128818    0.228365 
H -4.0778    4.43556  -2.55203   -0.0492559   0.125581   -0.390016 
H -3.0148    2.29361  -2.26905    0.549785   -0.262598   -0.38318  
H  1.26017   0.763062  0.256759   0.376684   -0.331189   -0.0706216
H  2.69052  -1.28256   0.311501   0.909232   -0.00374723 -0.407766 
36
Energy=-232.293671228 Properties=species:S:1:pos:R:3:forces:R:3
C -4.53466   -4.36447   0.792738  0.275491   -0.610667  -0.408788  
N -3.08165   -4.37437   0.954249 -0.914339   -0.115776   0.694284  
C -2.37934   -5.55236   1.43159  -0.653695    0.104576  -1.09098   
C -2.35553   -3.27287   0.603481  0.904683    2.34268   -0.919449  
C -1.98901   -2.96674  -0.741981  0.00413725 -0.362608   1.29376   
C -1.38291   -1.77797  -1.0598    1.02112     0.424606  -0.418838  
C -1.04763   -0.817438 -0.101223 -0.418105   -1.23316    1.5688    
C -0.345891   0.404343 -0.372598 -0.146548    0.479189  -0.737092  
C -0.633634   1.60183   0.130179 -1.87953     1.15537    2.65738   
C -0.270901   2.97798  -0.141498  1.37463    -0.498162  -1.21052   
C -0.424979   4.1843    0.569304  0.132886   -0.0646424 -0.214701  
C  0.110818   5.38639   0.105807 -0.0588208  -0.775119  -0.517425  
C  0.829393   5.38839  -1.09232  -1.18729    -1.04318    0.603832  
N  1.33547    6.56271  -1.64483   1.97954     0.730366  -0.026685  
O  2.43052    6.45472  -2.178     0.0649643  -0.243034  -0.495301  
O  0.810791   7.63743  -1.49258  -0.98782     0.1771     0.298646  
C  0.983899   4.18545  -1.78637   0.379637    0.683528  -0.448067  
C  0.429411   3.02092  -1.35273   0.123396    1.1664     0.00394779
C -1.34298   -1.15055   1.23324  -0.245475    0.591719  -0.367412  
C -2.02188   -2.3088    1.57165   0.0712237   0.381032  -1.07846   
H -4.79786   -5.31525   0.316847 -0.246405    0.0790016 -0.295595  
H -4.98374   -3.52432   0.203594  1.02435    -0.630209   0.39849   
H -5.03504   -4.3805    1.75152  -0.139255    0.196996   0.565092  
H -2.13638   -6.07274   0.516156  0.542762   -0.880733  -0.250729  
H -1.47785   -5.42974   2.0082    0.241415    0.827587   0.0791058 
H -3.01356   -6.17836   2.01311  -0.761363   -0.400757   0.469891  
H -2.08081   -3.72168  -1.49293  -0.379224   -0.193238  -0.305935  
H -1.01369   -1.59515  -2.06827  -0.382822   -0.0981813 -0.00226175
H  0.36677    0.292248 -1.14461   0.701661    0.0886958 -0.860392  
H -1.33551    1.66603   0.970444 -0.253348   -0.731593  -0.0624316 
H -0.983094   4.25823   1.47953  -0.145243   -0.386181   0.375482  
H  0.0203944  6.30758   0.649349 -0.200103    0.0713154  0.148447  
H  1.55617    4.20181  -2.69106   0.148974    0.0955535 -0.399882  
H  0.479545   2.16818  -1.98166   0.17702    -0.470793  -0.188857  
H -1.06335   -0.381974  1.95153  -0.195291   -0.456361   0.21497   
H -2.41902   -2.39242   2.54628   0.0267884  -0.401326   0.927675  
36
Energy=-232.535237235 Properties=species:S:1:pos:R:3:forces:R:3
C  2.63605   4.24222  -1.01762  -0.198562   -0.402558    0.356656 
N  2.72246   2.7832   -1.03496   1.48057     0.877311   -0.203309 
C  4.00549   2.11689  -1.16525  -0.228241    1.42889    -0.387582 
C  1.60902   2.015    -0.851398 -2.55348    -0.872352    0.59758  
C  1.05795   1.72074   0.43237   0.621961   -0.172693   -1.12038  
C -0.140042  1.06442   0.5573   -0.0929621  -0.635766    0.351851 
C -0.872432  0.606822 -0.541843  1.45462     0.499737   -0.160821 
C -2.0845   -0.144113 -0.393912 -0.132583   -0.463485    0.407539 
C -2.50273  -0.699068  0.740396  0.54131     1.40329     1.40742  
C -3.61764  -1.54604   1.07107  -1.41678    -0.75456    -0.788833 
C -4.8913   -1.17969   1.54834  -0.00149331 -0.48008    -0.107109 
C -5.92555  -2.1076    1.67564   0.790862   -0.365083   -0.0811467
C -5.69137  -3.43501   1.30821   1.21577     1.29241     0.478462 
N -6.6557   -4.42738   1.46803  -1.50787    -0.925758   -1.40527  
O -6.77667  -5.18811   0.518427  0.410431   -0.34734    -0.0620112
O -7.41396  -4.46149   2.4047    0.177912    0.520901    0.84204  
C -4.42721  -3.78741   0.828251 -0.726426   -0.678286    0.174708 
C -3.40835  -2.8898    0.739621 -0.498478    0.361463    0.337873 
C -0.293757  0.832617 -1.80404  -0.927159    0.00981961  0.359303 
C  0.874999  1.55816  -1.96074  -0.578299    0.0576501   1.03697  
H  1.94209   4.52416  -0.218468 -0.188419    0.0902576  -0.220023 
H  2.32424   4.74743  -1.96744   0.0542097  -0.71991     0.407815 
H  3.58691   4.67002  -0.729931  0.358356   -0.0296735  -0.0343472
H  4.62115   2.86595  -1.64245   0.62486    -0.0191538  -0.175204 
H  4.49164   1.79739  -0.258732 -0.0403624   0.0455167   0.870442 
H  3.97351   1.26014  -1.79553  -0.374869   -0.703279   -0.685783 
H  1.64227   1.90922   1.3072    0.147554    0.409163    0.308676 
H -0.502928  0.752654  1.53601   0.204191    0.511431   -0.0705801
H -2.59511  -0.309002 -1.30416  -0.637968   -0.31836    -0.743846 
H -1.97829  -0.454028  1.67191   0.207828    0.00205479 -0.278811 
H -5.13101  -0.187278  1.86947   0.255899    0.463577   -0.14665  
H -6.90692  -1.83675   2.01588  -0.0680995   0.179587    0.172387 
H -4.27253  -4.80417   0.530752  0.0565558  -0.411614   -0.0136251
H -2.44124  -3.24148   0.482244  0.580665   -0.0170313  -0.418948 
H -0.888989  0.458425 -2.63501   0.429113    0.218986   -0.186339 
H  1.13271   1.89382  -2.92797   0.559373   -0.0550577  -0.819101 
36
Energy=-232.639965095 Properties=species:S:1:pos:R:3:forces:R:3
C -2.15655   0.219092  -5.70254   0.594071    0.142335    0.17716  
N -1.84514  -0.851764  -4.75726  -0.689808    0.212766   -2.36322  
C -1.55788  -2.18453   -5.2537   -0.719401    0.370161    0.713582 
C -1.75251  -0.580266  -3.42261   0.279995    1.00438     2.33538  
C -0.589889 -0.0206589 -2.81147  -0.896238   -0.910968   -0.387368 
C -0.595647  0.365243  -1.49519   0.503029   -0.29288     0.581218 
C -1.7057    0.201445  -0.661608  0.131732   -0.542926   -1.4409   
C -1.66822   0.530335   0.733262 -0.0615706  -0.300392   -0.141776 
C -0.587832  0.47208    1.50716   0.5833     -0.457392   -0.554408 
C -0.543931  0.532368   2.93508  -0.381869    0.614097    0.894571 
C -1.61175   0.231091   3.80295   0.292323    0.236761    0.484234 
C -1.50036   0.375557   5.18629   0.777997    0.135071   -0.468334 
C -0.290403  0.82162    5.72378  -0.57274    -0.579328   -2.0237   
N -0.144641  0.985437   7.09828   0.735925    1.38907     2.01708  
O -0.446312  2.06878    7.57833  -0.390069   -0.189829   -0.506592 
O  0.383178  0.126844   7.75987   0.0666291  -0.881697   -0.104026 
C  0.765839  1.11032    4.85565   0.0342105   0.0960823   1.16317  
C  0.644342  1.00478    3.50445  -0.689663   -0.280926    0.0950237
C -2.82706  -0.416548  -1.24439   0.0707617   0.818522    0.63234  
C -2.87279  -0.745599  -2.58848   0.854103    0.713472    0.390822 
H -1.20742   0.699653  -5.9632   -0.00445251  0.553798   -0.0845895
H -2.88604   1.00398   -5.37633   0.618895   -0.873857    0.249196 
H -2.52929  -0.192002  -6.63096  -0.270232   -0.316982   -0.0758085
H -2.20457  -2.83549   -4.68283  -0.210557   -0.733312    0.085451 
H -1.72385  -2.36675   -6.30224  -0.355649    0.516273   -0.317283 
H -0.54944  -2.46726   -5.06551   1.1273     -0.199624    0.306086 
H  0.331474 -0.0110518 -3.35302   0.236431    0.280221   -0.383484 
H  0.322033  0.694264  -1.00902  -0.145368    0.244458   -0.437001 
H -2.61973   0.747766   1.13799  -0.831044    0.0701577   0.633897 
H  0.388535  0.301942   1.03752  -0.364837    0.0249548   0.185183 
H -2.57188  -0.0912993  3.45702  -0.115706   -0.179404   -0.455718 
H -2.29848   0.127422   5.85982  -0.267329   -0.00545508 -0.0647016
H  1.69234   1.42977    5.28668   0.327342    0.219171    0.146535 
H  1.43917   1.35134    2.8934    0.510495   -0.0367054  -0.457874 
H -3.66943  -0.532076  -0.564752 -0.125998   -0.19285    -0.460069 
H -3.8079   -0.984995  -3.01611  -0.652006   -0.667226   -0.364081 
36
Energy=-232.641813015 Properties=species:S:1:pos:R:3:forces:R:3
C -2.67426     2.37277    4.99309  -0.689832   -0.467962   0.392422 
N -2.48903     0.969613   4.62693  -0.479164    0.324218   0.836314 
C -2.58358    -0.0930692  5.61111   0.286757    1.50628    0.34537  
C -2.32941     0.629153   3.31461  -0.0264577  -0.063203  -2.79682  
C -3.41429     0.510034   2.39418   1.02873    -0.291498   0.791091 
C -3.19113     0.305289   1.05634  -0.177839   -0.552688  -0.846071 
C -1.91094     0.158025   0.514733  0.747488   -0.553038   1.73789  
C -1.63982    -0.164548  -0.857138  0.10941     0.342717  -0.359767 
C -0.490474   -0.597841  -1.36783   0.374756   -1.07849    1.56767  
C -0.0665412  -0.835135  -2.71922  -0.529694   -0.0315836 -1.69074  
C -0.342201   -1.95997   -3.52107   0.289353    0.305723  -0.418105 
C  0.00371317 -2.00453   -4.87209   0.205823    0.618595   0.447012 
C  0.631549   -0.896089  -5.44571  -0.645952    0.32198    1.47493  
N  1.00274    -0.861634  -6.786     0.574887   -1.21036   -1.29038  
O  0.936783   -1.91115   -7.4099   -0.317583   -0.172973   0.0853413
O  1.45807     0.139131  -7.28059   0.0362668   0.956109   0.107235 
C  0.893696    0.218291  -4.64441   0.337295   -0.047624  -0.743387 
C  0.589697    0.246413  -3.31835  -0.00255241 -0.684546  -0.0524726
C -0.845629    0.202817   1.43239  -0.167234    0.302907  -0.427041 
C -1.03907     0.483432   2.77433  -0.784209    0.231493  -0.809374 
H -3.2583      2.37303    5.91971  -0.219175    0.208401  -0.183131 
H -3.17702     3.03678    4.24412   0.281245   -1.01299    0.344826 
H -1.73487     2.84267    5.25122   0.607866    0.156902  -0.108934 
H -2.19018     0.365303   6.5072    0.0929567  -0.217051   0.662691 
H -3.56559    -0.480679   5.82466  -0.860262    0.0931274 -0.116417 
H -1.98174    -0.938812   5.37701   0.692865   -0.465811  -0.541115 
H -4.4141      0.461935   2.76878  -0.366356    0.317568   0.173853 
H -4.02152     0.112683   0.378014 -0.0433778   0.314539   0.199192 
H -2.44998     0.100979  -1.48131  -0.657408    0.0702783 -0.944959 
H  0.303336   -0.9186    -0.682428 -0.163455    0.244491   0.05043  
H -0.798034   -2.85042   -3.14057  -0.289564   -0.0401432  0.457072 
H -0.22148    -2.84603   -5.4993   -0.0148932  -0.226359   0.0329309
H  1.35536     1.0668    -5.10608   0.240244    0.267902  -0.185014 
H  0.920329    1.07035   -2.7378   -0.118873    0.579606   0.436839 
H  0.134749    0.0793512  0.975833 -0.0193208   0.166899   0.653394 
H -0.198598    0.734508   3.36185   0.667254   -0.213409   0.717223 
36
Energy=-232.797842471 Properties=species:S:1:pos:R:3:forces:R:3
C -3.46858   1.23256   -4.96146  -0.115643  -0.699307  -0.290531   
N -4.15963   0.638801  -3.81807  -0.292225   1.0006    -1.58774    
C -5.58848   0.39502   -3.886     0.799571   0.225048   0.723973   
C -3.44341   0.249428  -2.72309   1.74194   -0.738814   1.74222    
C -2.72298  -0.980997  -2.64984  -0.899995   0.96339    0.162162   
C -1.90446  -1.26224   -1.58566   0.131764  -0.722582   0.830753   
C -1.75334  -0.39956   -0.496238 -1.48652    1.07324   -0.487565   
C -0.978009 -0.684616   0.677143  0.306919  -0.23526   -0.298887   
C -0.373707  0.205147   1.45989  -1.04767    1.06743    0.000345228
C  0.54692  -0.0221234  2.52979   0.463682  -0.860885   0.917236   
C  0.416935 -1.02786    3.50745   0.682965  -0.0323407  0.292747   
C  1.40058  -1.24965    4.47189   0.0603172  0.466759  -0.725837   
C  2.55105  -0.457123   4.45828  -1.44682   -0.188459  -0.794863   
N  3.53202  -0.620056   5.43355   1.96862    0.684464   0.0304825  
O  4.20306   0.365687   5.70392  -0.264284   0.316911   0.0927111  
O  3.80414  -1.70896    5.87368  -0.630791  -0.913614   0.290748   
C  2.6748    0.532722   3.47974   0.568864   0.01698    0.750919   
C  1.6985    0.77294    2.5628   -0.494904  -0.309188   0.391218   
C -2.51926   0.779809  -0.534304  0.65657   -0.0452316 -0.00517306 
C -3.29339   1.12177   -1.63008   0.791269  -0.79625   -0.022303   
H -3.76533   0.648255  -5.83909   0.33079   -0.0758593 -0.260522   
H -2.35059   1.28734   -4.91993  -1.07621   -0.393626   0.454046   
H -3.82678   2.23462   -5.15502  -0.143296   0.546056   0.165947   
H -5.91048   0.364287  -2.85488  -0.379047  -0.0164247  0.310004   
H -6.19498   1.11059   -4.41545   0.271922   0.714509  -0.202858   
H -5.79874  -0.549071  -4.3296   -0.173204  -1.14234   -0.498707   
H -2.91476  -1.74243   -3.3749    0.137599  -0.111671  -0.486416   
H -1.44018  -2.2427    -1.4862    0.0818587  0.167854  -0.342993   
H -0.810123 -1.721      0.796255  0.501163  -0.982249   0.314523   
H -0.621786  1.26676    1.34061   0.378299  -0.265529  -0.311846   
H -0.447512 -1.65348    3.58987  -0.394846  -0.04438   -0.355906   
H  1.32425  -2.02757    5.20757  -0.191436  -0.0857262  0.140642   
H  3.57279   1.11562    3.47101   0.299963   0.25634    0.0786215  
H  1.79679   1.61338    1.92309   0.0707284  0.316717  -0.652635   
H -2.38003   1.42383    0.332117 -0.443303   0.176068  -0.408161   
H -3.65307   2.11172   -1.70249  -0.764609   0.667368   0.0436489  
36
Energy=-232.563956797 Properties=species:S:1:pos:R:3:forces:R:3
C -4.65216    4.19847   1.76508    0.188397    0.524795  -0.228486  
N -3.45097    4.27366   0.936231  -1.22578     1.10199    0.360358  
C -2.87809    5.56592   0.60391    0.15384    -0.592355   1.00507   
C -2.81079    3.14016   0.525231   0.845721   -2.42008   -0.265169  
C -1.93267    2.38482   1.35991   -0.458952    0.77452   -0.915951  
C -1.42576    1.17822   0.94917    0.671477   -0.331717  -0.00526304
C -1.6928     0.632269 -0.309611  -0.593348    1.3429     0.171923  
C -1.11525   -0.600809 -0.757709   0.235668   -0.131038   0.344853  
C -0.636769  -1.54464   0.0483836 -1.09666     0.219003   1.13581   
C  0.0644481 -2.75106  -0.270311   0.523886   -1.14562   -1.08535   
C -0.381996  -3.74983  -1.15764    0.592138   -0.146465   0.0538022 
C  0.415521  -4.84284  -1.49853    0.471569    0.531179   0.573573  
C  1.69708   -4.94105  -0.950969  -1.55688     1.59307    0.0552256 
N  2.51592   -6.02329  -1.26053    1.6933     -1.80671    0.710511  
O  2.5022    -6.98244  -0.502289  -0.576466    0.31183   -0.0667981 
O  3.30231   -5.94996  -2.1714    -0.0238217   0.455336  -0.777406  
C  2.13432   -3.94134  -0.0780116  0.555208   -1.04672   -0.260001  
C  1.34214   -2.89547   0.282872  -0.77053    -0.29947   -0.217013  
C -2.49923    1.41087  -1.15958    0.189098   -0.755429   0.116301  
C -3.08404    2.59427  -0.74184    0.499771   -0.743172   0.719715  
H -5.48971    4.55361   1.15509   -0.192106    0.26788    0.179232  
H -4.6236     4.78118   2.72124    0.297552   -0.234528  -0.73662   
H -4.9038     3.17892   2.02411    0.362759   -0.312062  -0.00519323
H -2.05398    5.65103   1.29777    0.76522     0.694579   0.152172  
H -2.5084     5.73702  -0.393207   0.00668881 -0.648501  -0.565336  
H -3.56249    6.35678   0.799961  -0.75472     0.47591    0.277797  
H -1.57202    2.81957   2.26721   -0.164176    0.0930278  0.487358  
H -0.677326   0.658258  1.54603   -0.326438    0.186561   0.164811  
H -0.995761  -0.664486 -1.80562    0.124503   -0.295264  -0.957084  
H -0.834543  -1.46891   1.12446    0.216219    0.272293  -0.239772  
H -1.35957   -3.74896  -1.59332   -0.334818    0.415667  -0.0174122 
H  0.0961367 -5.59818  -2.19111   -0.267201   -0.0721579 -0.0486526 
H  3.12712   -4.02156   0.314608   0.342054   -0.0526626  0.222476  
H  1.68436   -2.23509   1.03919    0.209847    0.636629   0.251966  
H -2.68123    0.956963 -2.13204   -0.26436     0.447639   0.0433484 
H -3.85634    3.00876  -1.33037   -0.33866     0.689142  -0.634792  
36
Energy=-233.587243793 Properties=species:S:1:pos:R:3:forces:R:3
C -4.85291   4.12057   -1.89223    0.243133    0.73295    0.604919 
N -5.04875   2.88151   -1.20369   -0.502044    0.517727  -0.327327 
C -6.3302    2.50409   -0.7032    -0.328696   -0.253805  -0.126557 
C -3.98111   2.05939   -1.02591    1.26187    -1.73793    0.260201 
C -2.84394   2.42536   -0.287086   0.236054   -0.636999  -0.0219905
C -1.82911   1.5047    -0.0502841 -0.319993    0.103934   0.0635741
C -1.87361   0.162781  -0.463568  -0.152771    0.443529  -0.0807194
C -0.885005 -0.833275  -0.133308   0.823763    0.462988   0.355349 
C  0.23948  -0.609196   0.603734  -0.57509    -0.143143  -0.621015 
C  1.30307  -1.53025    0.903191  -0.171754   -0.671591  -0.157798 
C  1.30619  -2.89542    0.512859  -0.546895    0.665234   0.0826192
C  2.32243  -3.73725    0.878064  -0.41035    -0.73332   -0.214904 
C  3.38641  -3.26048    1.63249    0.634946   -0.0963862 -0.0998946
N  4.45316  -4.15952    2.00391    0.294762    0.312641   0.688094 
O  4.41449  -5.30924    1.58513    0.147073    0.708908   0.247576 
O  5.31839  -3.70911    2.76717   -0.817227   -0.636419  -0.928412 
C  3.45622  -1.91182    1.97013   -0.739045    0.102874  -0.420843 
C  2.40301  -1.0717     1.62323    0.740774   -0.527136   0.316591 
C -2.98342  -0.177407  -1.24305   -0.21053    -0.682694   0.1282   
C -3.98678   0.71858   -1.50796    0.170131    0.750925   0.380353 
H -5.07934   4.00642   -2.94859   -0.171783    0.12944   -0.290013 
H -3.79534   4.37265   -1.78795   -0.0197483   0.12652   -0.202888 
H -5.42409   4.97971   -1.47447    0.0888831  -0.66432   -0.144278 
H -7.17294   2.78069   -1.32976    0.0742698   0.0574129 -0.488904 
H -6.36668   1.43423   -0.533188   0.0210862  -0.197254  -0.0411709
H -6.50126   2.98498    0.244639  -0.128987    0.33419    0.751191 
H -2.80203   3.3839     0.206985   0.0965719   0.133412  -0.223974 
H -0.9944    1.80448    0.547127   0.219667    0.28403    0.237622 
H -1.04327  -1.80905   -0.551972  -0.178933   -0.224241  -0.0791587
H  0.401246  0.387115   0.971252   0.0664284   0.190372   0.185975 
H  0.441181 -3.24745   -0.0396341  0.312012   -0.142467   0.0459822
H  2.27862  -4.7999     0.609244   0.127469    0.508287   0.131273 
H  4.32073  -1.52265    2.45756    0.299929    0.0567525  0.351911 
H  2.44817  -0.0534167  1.94503   -0.00455239  0.411092   0.0131604
H -3.09039  -1.22013   -1.56532    0.0486246   0.474038  -0.070698 
H -4.79832   0.400535  -2.11376   -0.62905    -0.159549  -0.304045 
36
Energy=-233.127159945 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0176651  5.64376   0.330678    0.440442    0.898968   0.414007  
N  0.634152   4.52957   0.950398   -0.20489     0.556064  -0.459271  
C  1.78781    4.66729   1.77849    -0.203774   -0.0026411  0.604574  
C  0.121465   3.29918   0.684584   -0.626572   -2.44355    0.0633874 
C  0.0689787  2.75126  -0.607693   -0.171713   -0.489539   0.482032  
C -0.368846   1.44618  -0.804241   -0.179435   -0.627387   0.140475  
C -0.729994   0.573642  0.235851    0.275925    0.573721   1.31594   
C -1.09774   -0.842617  0.325066   -0.989021   -0.185115  -2.66762   
C -2.06859   -1.30879  -0.510423    0.680123    0.140089   0.773512  
C -2.52458   -2.66318  -0.674477    0.155978   -0.681681   0.423024  
C -1.96473   -3.77767   0.00414283  0.17604     0.893511  -0.218979  
C -2.40357   -5.05183  -0.238237    0.64732    -0.437289   0.372594  
C -3.42542   -5.276    -1.15152    -0.500879   -0.309477   0.0867563 
N -3.88071   -6.62492  -1.39089    -0.329037   -0.0633174 -0.771491  
O -3.37485   -7.53142  -0.741981   -0.440165    0.539789  -0.417516  
O -4.72977   -6.77454  -2.28015     0.903311   -0.0016911  1.11811   
C -4.05007   -4.20263  -1.78037     0.535167    0.458168   0.428287  
C -3.57515   -2.91497  -1.55283    -0.311792   -0.829282  -0.20383   
C -0.725442   1.14432   1.51229     0.516035   -0.0273625  0.547487  
C -0.318054   2.43536   1.729       0.215042    0.605258  -0.713792  
H  0.0794307  5.61265  -0.750896   -0.159516    0.0589895 -0.256809  
H  0.518657   6.5191    0.703505   -0.135432    0.232521  -0.232088  
H -1.08567    5.78632   0.609812    0.509983   -0.448143  -0.0897557 
H  2.55782    5.34405   1.42016    -0.183871    0.318148  -0.422053  
H  1.48531    4.98674   2.76909     0.100316    0.297918   0.577885  
H  2.26741    3.70923   1.8835      0.0948055  -0.512381   0.00212702
H  0.48212    3.2927   -1.44485    -0.239789    0.088235  -0.0334208 
H -0.361524   1.04714  -1.79632     0.055368   -0.134793  -0.481681  
H -0.572176  -1.54118   0.948171    0.213186    0.319542   0.312375  
H -2.61464   -0.586334 -1.08815    -0.00502799  0.20456   -0.280629  
H -1.14021   -3.57447   0.67963    -0.200652   -0.28778   -0.0277772 
H -1.92162   -5.90254   0.25917    -0.323497    0.353798  -0.246032  
H -4.90206   -4.3633   -2.40063    -0.230669   -0.152624  -0.375957  
H -4.02908   -2.11151  -2.09218    -0.180003    0.355547  -0.0945912 
H -0.964633   0.501749  2.36814    -0.0358124   0.415932  -0.30346   
H -0.346447   2.8121    2.72097     0.132505    0.323294   0.634181  
36
Energy=-231.912712346 Properties=species:S:1:pos:R:3:forces:R:3
C  3.2095    2.48756    3.08493     0.88535    0.424707   -0.0154977
N  2.48994   2.72131    1.86919     0.19096   -0.0854302   0.676066 
C  2.83324   3.75936    0.952569    0.323737  -0.212853   -0.429956 
C  1.41485   1.92367    1.63401    -1.89698   -1.24664    -1.0793   
C  0.29343   1.8766     2.4785     -0.0284023 -0.523845   -0.497609 
C -0.821205  1.12135    2.13098    -0.703547  -0.112236   -0.557381 
C -0.944021  0.410965   0.925244   -0.329408   0.512361   -2.94106  
C -2.1299    0.0123586  0.00691821  0.232257  -1.30103     2.44655  
C -2.15523  -1.03152   -0.8692      1.4842    -0.406823    0.513007 
C -3.20918  -1.90654   -1.35762    -1.24045    1.18249    -0.329078 
C -3.18142  -3.23783   -1.85055     1.23208    1.29614     0.509384 
C -4.29544  -3.81766   -2.39602    -0.136948  -0.589126   -0.421333 
C -5.48843  -3.11001   -2.46334    -0.134672   0.302357    0.42719  
N -6.66647  -3.71672   -3.03682    -0.576477  -0.677787   -1.19964  
O -7.36967  -4.40555   -2.309       0.572096   0.726308   -0.618836 
O -6.84921  -3.54778   -4.25013     0.180983  -0.138017    1.78051  
C -5.5746   -1.83026   -1.92244     0.594994  -0.322764    0.132468 
C -4.42937  -1.23731   -1.40063    -1.30363   -0.706626   -0.448057 
C  0.196643  0.420531   0.116671    0.559202   0.098463   -0.321513 
C  1.31544   1.14045    0.447906    0.140374   0.290297    0.877726 
H  2.70965   2.94366    3.93482    -0.0473357 -0.0221184   0.407174 
H  4.1694    2.98691    2.93627     0.133569  -0.00541059  0.333732 
H  3.44027   1.42219    3.30992    -0.476213   0.52711    -0.3753   
H  3.15494   4.69901    1.39173     0.0983948 -0.078627    0.535722 
H  3.61204   3.40915    0.284991    0.521827   0.0866043  -0.399611 
H  1.97607   3.99884    0.346905   -0.468922  -0.0148564  -0.252234 
H  0.23628   2.5206     3.34259     0.107044  -0.237532    0.162208 
H -1.67252   1.13659    2.77793    -0.393845   0.133171    0.351073 
H -3.05977   0.394051   0.383922   -0.429416   0.064471    0.169483 
H -1.21638  -1.36469   -1.27099     0.672179  -0.324472    0.302546 
H -2.22482  -3.74924   -1.82243    -0.213648  -0.121246   -0.0269281
H -4.2377   -4.82881   -2.8175     -0.0389261  0.472401    0.255253 
H -6.51289  -1.32621   -1.87828    -0.380227   0.266649   -0.172366 
H -4.50362  -0.231703  -1.04604    -0.0222927  0.253023    0.111787 
H  0.148275 -0.0878598 -0.853781    0.31726    0.31237     0.530551 
H  2.15181   1.09896   -0.204409    0.574825   0.178513   -0.436732 
36
Energy=-232.341139859 Properties=species:S:1:pos:R:3:forces:R:3
C -5.15994   -4.45852  -0.402018  -0.110194   0.101978  -0.786285 
N -4.8678    -3.23717   0.284176  -0.443658  -0.835546   0.108067 
C -5.74189   -2.7272    1.28963   -0.0437962  0.0843569  0.360751 
C -3.74348   -2.55206  -0.0533007  1.75851    1.39974    0.0680826
C -3.51696   -2.03212  -1.33833    0.615109   0.0142102  0.268928 
C -2.39721   -1.24899  -1.59609    0.245505   0.331189   0.106968 
C -1.45858   -0.874902 -0.620099  -0.676651   2.66307    1.77816  
C -0.655907   0.453012 -0.607913   0.778275  -1.88673   -0.974641 
C -0.0711022  1.22935   0.347708  -0.759799  -2.01933    0.872122 
C  1.08698    2.10612   0.322145  -0.0786455  0.901044  -1.30071  
C  2.18348    2.25341   1.21212   -1.49556   -0.806062   0.0376225
C  3.11763    3.23832   1.0329     0.37721    0.0337559  0.581178 
C  3.01479    4.11011  -0.043167   0.382404   0.0878616 -0.421446 
N  4.01085    5.13928  -0.224472  -0.301852   0.76849   -0.26776  
O  5.04063    5.0692    0.433817  -0.638685   0.0825147 -0.515752 
O  3.72838    6.05596  -1.00803    0.515758  -1.09478    0.857536 
C  1.99655    3.95012  -0.978766  -0.153442  -0.521678   0.410781 
C  1.03362    2.96797  -0.770077   1.11414    1.00171   -0.350228 
C -1.66347   -1.44043   0.642119   0.0558996  0.205178   0.622296 
C -2.74848   -2.23279   0.915307  -0.330885  -0.348231  -0.752204 
H -5.29893   -5.26275   0.314993  -0.172047  -0.179004   0.079299 
H -4.28586   -4.68644  -1.01596   -0.0811256 -0.17027    0.0195266
H -6.02956   -4.41663  -1.09547    0.168483   0.0863283  0.457487 
H -6.34077   -3.47104   1.80669    0.236025  -0.461204  -0.0466319
H -5.17639   -2.16988   2.0275     0.136084   0.0706418  0.192885 
H -6.4453    -2.04536   0.843296  -0.553152   0.5718    -0.295757 
H -4.26941   -2.13191  -2.10549    0.118169  -0.263041  -0.0831858
H -2.27375   -0.838004 -2.57555   -0.106227   0.244873  -0.462075 
H -0.315873   0.537589 -1.62265    0.520496   0.594218  -0.506472 
H -0.460515   1.16382   1.34668   -0.171237  -0.532915   0.58528  
H  2.21283    1.58445   2.06596    0.191481   0.114965  -0.0802124
H  3.92759    3.36611   1.76163   -0.34628   -0.052828  -0.424133 
H  1.97556    4.5498   -1.85988   -0.0403229  0.426088  -0.24686  
H  0.226662   2.90193  -1.4679    -0.239833  -0.109463  -0.217846 
H -0.982653  -1.15698   1.45374   -0.270735  -0.266643  -0.325667 
H -2.84182   -2.63894   1.89156   -0.199416  -0.23628    0.6509   
36
Energy=-232.737210938 Properties=species:S:1:pos:R:3:forces:R:3
C  1.52211    3.47977  -3.6963    -0.0514528   1.09964   -0.731597  
N  0.144714   3.09579  -3.62676    0.430079   -0.502962  -0.0683334 
C -0.857083   3.54433  -4.53838    0.387967    0.202551  -0.577462  
C -0.211578   2.25641  -2.61886   -1.18376    -1.85024    1.47337   
C -0.0955312  2.59395  -1.26036   -0.40819    -0.569508  -0.136107  
C -0.574684   1.73647  -0.276122  -0.423728   -0.604437   0.312291  
C -1.24238    0.529559 -0.542729  -0.0844555  -0.210786  -1.70238   
C -1.94029   -0.47659   0.26438    1.60273     0.252313   3.00224   
C -1.29313   -0.992847  1.34724   -0.878605    1.78783   -1.06056   
C -1.83012   -1.79228   2.42558   -0.726974   -1.30283    0.642995  
C -2.55006   -1.38918   3.58111    0.784571    0.603166  -1.25286   
C -2.96151   -2.30044   4.51659   -0.144983    0.282703   0.73041   
C -2.69109   -3.65121   4.34105    0.0270972  -0.512781  -0.10816   
N -3.103     -4.60946   5.33984   -0.963022    0.21474    0.458494  
O -2.83891   -5.79282   5.17061   -0.0798561   0.954098   0.216637  
O -3.76941   -4.15672   6.28057    0.897292   -0.765566  -0.902668  
C -2.05403   -4.093     3.18488   -0.00791074  0.706272  -0.0798988 
C -1.61049   -3.15673   2.25641   -0.325801   -0.699512   0.828179  
C -1.30559    0.177003 -1.89429   -0.472667    0.11844   -0.494176  
C -0.821486   0.995808 -2.88167    0.472036    0.801275   0.228441  
H  2.05358    3.24841  -2.77749   -0.133812   -0.157529  -0.0713531 
H  1.51144    4.56382  -3.829      0.503768    0.296037   0.0123782 
H  2.07437    3.06131  -4.56738   -0.341864   -0.119823   0.386946  
H -1.51952    2.77566  -4.92519   -0.0218901  -0.362909   0.248916  
H -1.46245    4.32642  -4.09486   -0.327092    0.272697   0.259149  
H -0.367495   3.96739  -5.39875    0.263169    0.26743   -0.455427  
H  0.254013   3.57326  -0.971536   0.253375   -0.0944697  0.00324538
H -0.504185   2.04017   0.746767   0.0572395   0.21068    0.467378  
H -2.96542   -0.747565  0.0966173 -0.106222    0.166323  -0.315914  
H -0.254387  -0.747212  1.46786    0.34155     0.196984   0.0665902 
H -2.70881   -0.323614  3.71068   -0.142373   -0.190048   0.0764305 
H -3.47103   -1.96102   5.42686    0.213042   -0.241369  -0.444279  
H -1.93877   -5.13627   2.99853    0.168638   -0.449552   0.0763425 
H -1.07005   -3.5127    1.4057     0.113019   -0.0439184 -0.379741  
H -1.84586   -0.737615 -2.1666     0.394673    0.325932   0.010517  
H -0.89197    0.666154 -3.8882    -0.0855927  -0.080884  -0.720038  
36
Energy=-232.466505538 Properties=species:S:1:pos:R:3:forces:R:3
C  3.56786    -2.11445    2.7584     0.414719  -0.192984    0.507561 
N  2.19441    -2.47066    2.56617    0.217242   0.612178    0.0757603
C  1.67631    -3.76047    2.8871     0.0203089 -0.117788    0.205207 
C  1.38122    -1.52814    2.02052   -2.02754    1.26814    -0.686101 
C  1.5893     -0.979066   0.744519  -0.373075   0.231753    0.271753 
C  0.665016   -0.0968173  0.195968  -0.0278975 -0.382078    0.252159 
C -0.540198    0.266547   0.819634   0.68254   -1.87185    -1.32987  
C -1.58388     0.875004  -0.0361559 -0.964795   0.959994   -0.0722031
C -2.36995     0.511023  -1.08854    0.829832  -1.7704      0.713472 
C -3.4812      1.13453   -1.79074    0.341168   1.56594     0.249091 
C -4.44672     0.603626  -2.68626    1.43356   -0.614342    0.878284 
C -5.31365     1.41938   -3.36286   -0.235379  -0.24128    -0.654006 
C -5.27203     2.79412   -3.17082   -0.198562   0.0729831   0.0770513
N -6.19205     3.63325   -3.90148   -0.429096   1.08221     0.242277 
O -6.27393     3.50454   -5.11616   -0.028281  -0.11484     1.04965  
O -6.81141     4.47083   -3.23148    0.743481  -0.987527   -0.92391  
C -4.39047     3.34515   -2.24509   -0.0717747 -0.649543    0.150848 
C -3.49127     2.5119    -1.5874    -1.10595    0.962542   -0.68357  
C -0.712838   -0.242605   2.11035   -1.08629    0.406206   -0.282414 
C  0.194495   -1.09744    2.68107    0.95112   -0.0156044  -0.58466  
H  4.2194     -2.79534    2.21795    0.361175  -0.0524741  -0.1826   
H  3.74159    -2.24231    3.82907    0.503029   0.00035897  0.223155 
H  3.83958    -1.06202    2.51876   -0.638903  -0.794746   -0.110002 
H  2.09389    -4.21994    3.77807    0.209716   0.298335    0.3723   
H  0.599087   -3.71492    2.99827   -0.143629   0.121522    0.059317 
H  1.88653    -4.44267    2.0813     0.12248   -0.572892   -0.635715 
H  2.40299    -1.32929    0.128155   0.205869   0.183865    0.133289 
H  0.834833    0.274178  -0.79248    0.118141   0.0650291  -0.44517  
H -1.68125     1.8665     0.363748  -0.726159   0.717744    0.0772519
H -2.22083    -0.468473  -1.50354    0.336547  -0.754215    0.156022 
H -4.42623    -0.469336  -2.84671   -0.206326   0.123632   -0.0369327
H -6.01672     0.992068  -4.08847    0.308571   0.232793    0.374781 
H -4.42809     4.38625   -2.01902    0.0460618  0.486782   -0.0949579
H -2.78249     2.96282   -0.926504   0.145178   0.120742    0.165997 
H -1.65092    -0.0215225  2.63352    0.400128  -0.0431088  -0.102993 
H  0.00954029 -1.4418     3.66796   -0.127214  -0.337066    0.589885 
36
Energy=-232.518133177 Properties=species:S:1:pos:R:3:forces:R:3
C  4.01962    2.45704    1.43068    0.241615   0.0527411  1.01707  
N  2.67854    2.85964    1.13547    0.52417    0.791247   0.449412 
C  2.33038    4.23781    1.01144    0.0569513  0.161981  -0.777857 
C  1.72672    1.89857    1.00224   -1.8596    -1.3246    -0.512535 
C  1.35972    1.03075    2.04394   -0.35922   -0.227975  -0.621121 
C  0.305818   0.138295   1.8815    -0.872909  -0.0772749 -0.0914572
C -0.491721   0.0661371  0.727263  -1.9903     1.42719   -1.41656  
C -1.96096   -0.320991   0.421131   2.2219    -2.06665    0.920587 
C -2.41318   -0.839065  -0.755734   0.700301   0.618504   1.26384  
C -3.58725   -1.64473   -0.964125  -0.846267   0.132533   0.340622 
C -4.22797   -2.43244    0.0283744  0.945623   0.623527  -0.14909  
C -5.32707   -3.19346   -0.267654  -0.211627  -0.50006    0.58287  
C -5.848     -3.19581   -1.55496   -0.440525   0.230145  -0.264211 
N -7.012     -3.99381   -1.85927   -0.0760532 -0.785111  -0.530069 
O -7.90507   -4.04847   -1.02371    0.63155    0.0142119 -0.583704 
O -7.0017    -4.61425   -2.93119   -0.133036   0.945803   1.24391  
C -5.29319   -2.37884   -2.53603    0.557915   0.0203127  0.574436 
C -4.15691   -1.63494   -2.23455   -0.687043  -0.629259  -0.277213 
C -0.0856493  0.895575  -0.322565   0.225682   0.444421  -0.412205 
C  0.963402   1.76887   -0.193875   0.663685  -0.0910617  0.686963 
H  4.53443    2.14916    0.524924   0.280145   0.0271897 -0.215209 
H  3.94726    1.59679    2.09972    0.307565  -0.135399  -0.0319506
H  4.62399    3.22281    1.9666    -0.565442  -0.246703  -0.473829 
H  2.36775    4.83069    1.92051    0.298827  -0.174947   0.51008  
H  2.96834    4.7062     0.270859   0.281786   0.369223  -0.220456 
H  1.31729    4.31352    0.655317  -0.466904  -0.0438341 -0.201773 
H  1.8097     1.13185    3.01962    0.188679  -0.216701  -0.0633843
H  0.0281879 -0.482497   2.70675   -0.0958499 -0.210947   0.483693 
H -2.52689   -0.498493   1.31594   -0.320942  -0.0265486  0.268662 
H -1.8577    -0.60757   -1.64552    0.163605  -0.243964  -0.282144 
H -3.77257   -2.44243    1.01322   -0.248399  -0.092161  -0.0974801
H -5.77484   -3.83416    0.50203    0.131881   0.325672  -0.399235 
H -5.7536    -2.29902   -3.49419   -0.127226  -0.131679  -0.43206  
H -3.71128   -1.06173   -3.01899    0.14043    0.322356  -0.213433 
H -0.690948   0.908278  -1.23691    0.553919   0.15046    0.381607 
H  1.2273     2.36516   -1.03146    0.185114   0.567359  -0.456776 
36
Energy=-232.399115046 Properties=species:S:1:pos:R:3:forces:R:3
C -4.17905    3.7542    -3.45205   -0.163426   1.26959    0.0460517 
N -4.19653    3.32859   -2.08543    0.0990827  0.0111959 -0.394948  
C -4.94464    3.99162   -1.06701   -0.786098   0.0710584 -0.296517  
C -3.43528    2.25091   -1.75915    0.960568  -2.19029    1.13024   
C -2.03614    2.23285   -1.88176   -0.237205  -0.448549   0.156932  
C -1.30185    1.14067   -1.43282   -0.350168   0.225744   0.179601  
C -1.86534    0.0257515 -0.790201   0.595154   2.14028    0.592038  
C -0.947633  -0.863365  -0.0554781  0.511393  -1.40462    0.606639  
C -0.0473607 -0.747464   0.961373  -0.66322    1.91845   -0.811463  
C  0.834598  -1.64675    1.68678    0.0660948 -1.62212   -0.915711  
C  2.19062   -1.44632    2.05705   -1.29811    0.872297  -0.662631  
C  2.95723   -2.47567    2.53407    0.721067  -0.030537  -0.00337304
C  2.41038   -3.74391    2.6791    -0.165756   0.0608329  0.0370079 
N  3.24316   -4.81585    3.17115   -0.0137829 -1.10064    0.903641  
O  4.10541   -5.28487    2.43954   -0.71966    0.645899   0.684302  
O  2.98092   -5.22058    4.31198    0.420092   0.482567  -1.52285   
C  1.06463   -3.96221    2.39794    0.248764   0.641788   0.180987  
C  0.302751  -2.91853    1.8825     0.6739    -0.838019   0.409394  
C -3.26183    0.0288412 -0.720833   0.322156  -0.876749   0.738137  
C -4.00907    1.08457   -1.17557    0.60968    0.739458  -0.603078  
H -3.57047    3.10022   -4.07022   -0.127911  -0.110618   0.156183  
H -3.72478    4.7474    -3.44345    0.122735   0.372278  -0.571465  
H -5.18764    3.87316   -3.90753    0.361436  -0.345387   0.359166  
H -4.46048    4.10297   -0.101357   0.613277  -0.0761484 -0.11989   
H -5.25318    4.97232   -1.41033    0.0695474  0.224332  -0.118362  
H -5.83869    3.42154   -0.880991  -0.880008  -0.221759   0.300742  
H -1.508      3.11422   -2.21178   -0.0431902 -0.0557012 -0.294807  
H -0.235625   1.17454   -1.50713    0.449529   0.104639  -0.022772  
H -1.08742   -1.82305   -0.51584    0.25163   -0.996547   0.198989  
H  0.111739   0.231569   1.37375   -0.225901   0.88745   -0.120346  
H  2.60049   -0.45518    1.89257    0.105336  -0.170989   0.133177  
H  4.01671   -2.30993    2.76525   -0.520779  -0.0795855 -0.08237   
H  0.616949  -4.90676    2.6073    -0.106901  -0.468155  -0.0612154 
H -0.711931  -3.12357    1.61629   -0.346743   0.0244788 -0.0634983 
H -3.75664   -0.798961  -0.198832   0.110271   0.27956   -0.28058   
H -5.06612    1.02144   -1.10204   -0.662856   0.0645314  0.13265   
36
Energy=-232.72791853 Properties=species:S:1:pos:R:3:forces:R:3
C -6.94156   -1.26228    0.701691 -0.174423   0.791357   -0.203125  
N -5.71917   -1.31814    1.4436   -0.802235   0.221279    0.334435  
C -5.72272   -1.54431    2.85244   0.0418165 -0.682851    0.0476608 
C -4.54733   -1.10852    0.787689  2.36274    0.148457   -0.721299  
C -4.23788    0.0948269  0.13259   0.366397  -0.392584   -0.0771701 
C -2.98149    0.289584  -0.430534 -0.109907  -0.19261     0.37266   
C -1.93138   -0.640024  -0.349062 -0.853659   1.48774     1.53957   
C -0.571011  -0.146021  -0.646167  1.27535    0.0735316  -0.587993  
C  0.296236   0.77752   -0.14331  -2.72753   -0.726261   -0.142299  
C  1.60208    1.22326   -0.567896  1.10764   -0.4629     -1.41555   
C  1.86402    1.79452   -1.84112  -0.900275  -0.617648    0.683744  
C  3.14408    2.03864   -2.26141   0.142395   0.098388   -0.80634   
C  4.21887    1.7417    -1.43365   0.169386   0.255366    0.0659587 
N  5.55944    2.00548   -1.90016   0.912229  -0.0299586   0.601909  
O  5.82035    1.81448   -3.0809   -0.318215   0.317622    0.904546  
O  6.37376    2.37199   -1.04189  -0.902604  -0.439825   -1.13925   
C  3.99882    1.25104   -0.149679 -0.654796   0.338064   -0.289085  
C  2.69692    0.975188   0.255745  0.554103   0.26951    -0.218929  
C -2.26523   -1.85471    0.257637  1.15513   -0.0116112  -0.0380952 
C -3.50369   -2.07845    0.80157  -0.800415   0.758597   -0.290747  
H -7.41188   -2.24138    0.683017 -0.281288  -0.181799    0.0624652 
H -6.67383   -0.984922  -0.320206 -0.159016  -0.106836   -0.0119621 
H -7.6716    -0.499527   1.05401   0.352545  -0.40141     0.114778  
H -6.0811    -0.728917   3.47373  -0.349821   0.473366   -0.185876  
H -6.3098    -2.42784    3.07507  -0.333025  -0.297231    0.217539  
H -4.71538   -1.73858    3.17872   0.488884  -0.112848    0.0720987 
H -4.92694    0.924729   0.166083 -0.167586  -0.0961304  -0.227721  
H -2.76598    1.23109   -0.88948   0.0318046  0.449382   -0.127092  
H -0.271605  -0.727066  -1.49776   0.933641  -0.169227   -0.506931  
H -0.0432323  1.38123    0.677771 -0.307275  -0.00273632  0.634248  
H  1.00654    1.97596   -2.48083   0.227761   0.0891957   0.00870061
H  3.32551    2.43248   -3.26907  -0.0132416 -0.149663    0.504178  
H  4.81436    1.12127    0.524465  0.394482  -0.214343    0.164698  
H  2.55496    0.541987   1.22253  -0.151299  -0.135118    0.352295  
H -1.47631   -2.60629    0.381404 -0.358077   0.198525   -0.0950295 
H -3.69691   -3.02557    1.24018  -0.151607  -0.546793    0.403006  
36
Energy=-233.187808623 Properties=species:S:1:pos:R:3:forces:R:3
C -2.66879   -1.34359   -5.38731  -0.86895     0.0649134  -0.896918  
N -3.4575    -1.2342    -4.19747   0.453678   -0.124036   -0.230083  
C -4.88019   -1.33776   -4.1711   -0.136975   -0.263993   -0.372322  
C -2.78768   -1.01668   -3.03498   0.683776   -0.0734509   2.38959   
C -2.01327    0.130831  -2.79735   0.0125445  -0.196081    0.667115  
C -1.43758    0.348638  -1.55047  -0.21506    -0.00901532 -0.0847074 
C -1.61808   -0.496997  -0.443288  0.0587385  -0.267863   -0.471138  
C -1.12678   -0.272203   0.894008  1.06399     1.11684     0.266629  
C -0.267905   0.73311    1.22506   0.175535    1.18907    -0.69544   
C  0.312463   1.22264    2.46651  -0.27058    -1.39427     0.547876  
C  1.15979    2.33135    2.72892  -0.648828   -0.630424   -1.25297   
C  1.74322    2.50607    3.95525   0.594377    0.476547   -0.104179  
C  1.50113    1.59918    4.97872  -0.143597   -0.222788    0.592635  
N  2.13029    1.76768    6.26759   0.349466    0.942543    0.00603473
O  1.62572    1.22717    7.24327   0.469869    0.199323   -0.682053  
O  3.11315    2.52067    6.30037  -0.994723   -0.949727    0.153809  
C  0.61717    0.541894   4.78249  -0.267621    0.28994    -0.723748  
C  0.0554777  0.353803   3.5237    0.54064     0.180921    1.66171   
C -2.34543   -1.66232   -0.70403  -0.454489   -0.177432    0.54159   
C -2.90508   -1.90969   -1.93094   0.139168    0.677118   -0.555901  
H -1.73142   -0.801011  -5.3028    0.00429687 -0.114509    0.141574  
H -3.27124   -0.878193  -6.17046   0.235147    0.0539546  -0.444423  
H -2.47204   -2.38743   -5.71981  -0.00900961  0.322316    0.419674  
H -5.27094   -2.2856    -3.81302   0.0628435  -0.384933    0.271982  
H -5.3153    -0.541995  -3.57756   0.00204302  0.198699    0.277419  
H -5.25325   -1.22911   -5.17506  -0.138453    0.117516   -0.534869  
H -1.95868    0.912912  -3.53899   0.204144   -0.1186     -0.130158  
H -0.884907   1.25021   -1.39165   0.159195    0.400607   -0.0940602 
H -1.43342   -0.962804   1.65658  -0.296297   -0.221917   -0.00711111
H  0.063641   1.38217    0.435959 -0.0764142   0.141762   -0.683802  
H  1.36289    2.99844    1.89756   0.028913    0.0798132   0.229633  
H  2.43508    3.34124    4.12022  -0.367344   -0.409379   -0.00378805
H  0.348721  -0.0936584  5.59515   0.0996155  -0.337769    0.359989  
H -0.572407  -0.49888    3.37815  -0.172963   -0.16525     0.0236189 
H -2.54874   -2.34401    0.130565  0.184145    0.117419   -0.434703  
H -3.43819   -2.81746   -2.06696  -0.460827   -0.507862   -0.148508  
36
Energy=-233.247595141 Properties=species:S:1:pos:R:3:forces:R:3
C -6.63972    0.884411  1.00919    1.51529    0.930818  -0.519535  
N -5.77697   -0.111059  1.62148   -1.39195   -0.368805   0.946338  
C -6.22135   -0.383521  2.97353   -0.146798   0.0622105 -0.415538  
C -4.43215   -0.25058   1.34817    0.434023   0.792334  -0.0976661 
C -3.63825    0.908743  1.13217   -0.157813  -0.849229  -0.0591458 
C -2.33984    0.790199  0.723527  -0.535468   0.34566    0.0765936 
C -1.77104   -0.464524  0.589223   1.40569    0.349123  -0.458542  
C -0.423331  -0.583421  0.0692617  0.140996  -0.0956292 -0.139767  
C  0.332933   0.400223 -0.479051  -0.785336  -1.65926    0.440558  
C  1.60396    0.254525 -1.1042     0.680021   0.324706  -0.0286129 
C  2.55727   -0.703867 -0.71895    0.617451   1.03464   -1.80269   
C  3.7856    -0.695314 -1.38723   -0.274181  -0.880334   0.839399  
C  4.131      0.265057 -2.33351    0.102738  -0.789478   0.934927  
N  5.43457    0.248423 -2.8991     0.257598   0.719866  -1.19378   
O  6.17356   -0.703063 -2.76348   -0.27534   -0.324343   0.538766  
O  5.73992    1.21255  -3.59509   -0.190245  -0.0559882  0.317616  
C  3.21674    1.26571  -2.60174    0.0510791  0.421236  -0.799708  
C  1.96504    1.23259  -2.06752    0.217434  -0.654372   1.15617   
C -2.49311   -1.58498   0.926821  -1.04566   -0.903427   0.589411  
C -3.83182   -1.52102   1.30319    0.827456   1.54128   -0.607275  
H -6.94685    0.530454  0.0499282 -0.754948  -0.570771  -0.569946  
H -6.01894    1.74376   0.736795  -0.119557   0.450436   0.18265   
H -7.4762     1.25728   1.60352    0.285259  -0.537049   0.0363742 
H -7.1394    -0.949035  2.93283   -0.325568  -0.353334   0.150367  
H -5.47348   -0.893529  3.53139    0.543941  -0.6583     0.327775  
H -6.42013    0.545593  3.49552   -0.0815564  0.390504   0.234416  
H -4.02224    1.89443   1.29989   -0.370141   0.152487  -0.0347321 
H -1.77387    1.67412   0.497131   0.0945714  0.13776    0.101463  
H -0.0937706 -1.60526   0.0575954  0.454825  -0.250993   0.00338017
H -0.120646   1.33737  -0.557079  -0.374975   1.34292   -0.161466  
H  2.35684   -1.41426   0.0322042 -0.179871  -0.532596   0.562742  
H  4.49489   -1.4754   -1.11234    0.0319411  0.291193  -0.200966  
H  3.46923    2.05517  -3.28433    0.208905   0.142267  -0.189392  
H  1.3064     2.04282  -2.24637   -0.574495   0.37917   -0.280996  
H -2.08024   -2.58391   0.938802   0.385778   0.118074  -0.300675  
H -4.35202   -2.43416   1.3962    -0.6711    -0.442786   0.421479  
36
Energy=-232.112468345 Properties=species:S:1:pos:R:3:forces:R:3
C -4.15291    3.05728  -3.69064  -0.68494    -1.02902   -1.14802   
N -3.09803    2.09224  -3.96774   0.256186    1.00394   -0.712053  
C -3.28423    1.35824  -5.20318  -0.310947    0.564855   0.442117  
C -2.42201    1.46477  -2.94208  -0.169678   -0.486402   0.777607  
C -3.13966    1.02894  -1.79492   0.774213    0.13354   -0.749289  
C -2.47273    0.533189 -0.710321 -0.0101273  -0.115471   0.109469  
C -1.09717    0.385703 -0.754915  1.0642      0.405357   0.770931  
C -0.285228   0.161678  0.449139 -0.737603   -1.86129    1.77197   
C -0.642644  -0.839848  1.29136  -0.634465    1.02505    0.116953  
C -0.335742  -1.40754   2.62232   2.79441     1.41632   -0.166408  
C -0.496317  -0.676381  3.812     1.09747    -1.87074   -0.145654  
C  0.223525  -1.10307   4.93237  -0.604705    0.544874   0.388991  
C  1.14691   -2.14369   4.89323  -1.10283     0.290101  -0.226601  
N  1.86768   -2.49995   6.06634   1.68781     0.592609   0.86484   
O  1.87181   -3.61523   6.5417   -0.625461    0.0179421 -0.681248  
O  2.57027   -1.60009   6.51779  -0.506024   -0.0650312 -0.0655589 
C  1.3706    -2.76346   3.67875   0.0392762  -1.10542    0.384807  
C  0.610337  -2.46529   2.58956  -0.668518    1.2483     0.156237  
C -0.41269    0.679128 -1.91085   0.179221    0.393867  -1.457     
C -1.03843    1.22993  -3.02573  -1.08826    -0.281265   1.48977   
H -4.7741     2.69921  -2.89962  -0.301249    0.201499   1.06137   
H -4.8218     2.96644  -4.55227  -0.0329203   0.489375  -0.150721  
H -3.90202    4.11385  -3.57813   0.562871   -0.385128   0.158951  
H -3.28317    2.05277  -6.02896   0.160334    0.145487  -0.417875  
H -2.53936    0.608925 -5.32279   0.773753   -0.37502   -0.082378  
H -4.24065    0.847947 -5.19258  -0.513118   -0.273187  -0.0470052 
H -4.20959    1.05716  -1.75471  -0.244324    0.251311  -0.133109  
H -3.02203    0.273275  0.174891 -0.0487549  -0.0726075  0.256372  
H  0.542546   0.806414  0.677205  0.279647   -0.0049928 -0.262433  
H -1.54084   -1.32468   1.07168  -1.49207    -0.852665  -1.28287   
H -1.1433     0.152527  3.87016  -0.471661    0.658308   0.00439932
H  0.0503663 -0.557112  5.85927   0.195417   -0.228456  -0.0997849 
H  2.11533   -3.53266   3.59731   0.226387   -0.187921   0.0792902 
H  0.843008  -2.91562   1.65932  -0.00996627 -0.343722  -0.631962  
H  0.643976   0.495408 -2.04565   0.0935584   0.0173227  0.532147  
H -0.419101   1.56615  -3.81088   0.0728678   0.138272  -0.906252  
36
Energy=-232.802236546 Properties=species:S:1:pos:R:3:forces:R:3
C -6.71091  -0.375098  0.389057   0.572895  -0.921406  -0.785065   
N -5.76488  -0.9072    1.35871   -1.46126   -0.0907301  0.000236546
C -6.32785  -0.826895  2.69193    1.39459   -0.3301     0.1415     
C -4.40434  -0.741348  1.20344    0.510064   0.690183  -0.014171   
C -3.90699   0.461413  0.631626  -0.0771957 -0.868375   0.349658   
C -2.57821   0.589657  0.340393  -0.419601   0.0855522 -0.0200841  
C -1.69876  -0.427043  0.670214   0.977811   0.259799  -0.64808    
C -0.308269 -0.352481  0.266624   0.599827   0.559113  -0.476118   
C  0.266596  0.645878 -0.44958   -0.669292  -1.46599    2.48717    
C  1.66468   0.807513 -0.763067   0.836885  -0.247421  -1.41653    
C  2.75711   1.28819  -0.0205813 -0.264496  -1.02342   -1.82097    
C  4.00328   1.31837  -0.654309   0.0901279  0.466519   0.737071   
C  4.18444   0.987967 -1.99411   -0.451705   0.714259   0.836075   
N  5.45826   1.13379  -2.60778    1.39683   -1.04041   -0.364522   
O  6.14914   2.10642  -2.39213   -0.537431   0.292501   0.297793   
O  5.86221   0.18698  -3.27678   -0.666259   0.375765   0.0711442  
C  3.06878   0.635382 -2.72904    0.425905  -0.581534  -0.738254   
C  1.8569    0.475749 -2.1298     0.426983   0.90448    1.03072    
C -2.15324  -1.53533   1.34544   -0.86136   -0.892151   0.73649    
C -3.50259  -1.73466   1.62368    0.445009   1.49423   -1.07984    
H -7.68113  -0.619568  0.761508  -0.736379   0.398562   0.347526   
H -6.64878  -1.01547  -0.496448   0.365482   0.17764   -0.344848   
H -6.64257   0.661056  0.0519202  0.0898816  0.0497298  0.424876   
H -6.26015   0.189106  3.0489    -0.226942   0.546863   0.383117   
H -7.32789  -1.18657   2.72631   -0.788318  -0.161311  -0.140092   
H -5.74702  -1.45725   3.35566    0.248166  -0.0961901  0.211733   
H -4.54591   1.29785   0.433325  -0.401048  -0.0133832 -0.11286    
H -2.2285    1.47576  -0.15499    0.025538   0.181139   0.00149481 
H  0.240916 -1.24097   0.515397   0.510734  -0.0181575  0.260552   
H -0.37326   1.40481  -0.773128  -0.615274   1.21135   -0.486932   
H  2.6529    1.60101   0.97959   -0.10013    0.161093   0.809745   
H  4.84886   1.64608  -0.0503268 -0.0696999 -0.0638468 -0.311004   
H  3.16045   0.427795 -3.77853    0.166995  -0.025368  -0.28589    
H  1.00987   0.260597 -2.72857   -0.54237   -0.386855  -0.286719   
H -1.5072   -2.31786   1.71794    0.385874   0.119785  -0.315623   
H -3.78331  -2.6771    2.00589   -0.580839  -0.461925   0.520692   
36
Energy=-232.265728913 Properties=species:S:1:pos:R:3:forces:R:3
C -4.66444    1.52184   -4.31592  -0.610186   -0.191109    1.68188   
N -3.95129    0.312027  -3.94253   0.00633824 -0.318722   -1.85588   
C -4.59896   -0.861584  -4.49289   0.0265333   0.615535   -0.018382  
C -3.24599    0.163947  -2.76638  -0.389323    0.329016    0.781506  
C -3.77076    0.708664  -1.5627    0.311749   -0.530377   -0.600289  
C -3.02628    0.696388  -0.417046 -0.864386    0.0280506  -0.788693  
C -1.78417    0.0856628 -0.408369  0.777486    3.32803     2.25685   
C -1.01813    0.694246   0.789923  0.690065   -3.82166    -0.869578  
C  0.0518356 -0.081493   1.09578  -0.686004   -0.0849601   0.983768  
C  0.78332   -0.320821   2.31471   0.589345    1.94042     0.252431  
C  0.257691   0.135368   3.53591   2.10577    -0.847619    0.433417  
C  1.10279    0.111833   4.64978  -1.19912     0.282734    0.214109  
C  2.44537   -0.248178   4.57956  -0.94117     0.689606    0.216252  
N  3.25996   -0.155136   5.7403    1.02454    -0.891813    0.293478  
O  2.82915    0.301955   6.77726  -0.537737    0.313003   -0.178747  
O  4.38662   -0.636595   5.66255  -0.25991     0.248754   -0.290535  
C  2.96245   -0.575443   3.34074   0.650562   -0.711351    0.00680973
C  2.15432   -0.683044   2.25051  -1.1862      0.536778    0.154764  
C -1.32954   -0.560912  -1.53356   0.389143   -0.579799   -0.717787  
C -2.02797   -0.537509  -2.73753  -0.816237    0.885489    1.56554   
H -4.07366    2.3811    -4.08688   0.794755    0.550604   -0.342606  
H -5.49143    1.6297    -3.60704  -0.74445     0.0778383  -0.131065  
H -5.08572    1.56165   -5.32234   0.5654     -0.406517    0.149891  
H -4.50292   -0.843686  -5.56747   0.075826   -0.185114   -0.4357    
H -4.19602   -1.75482   -4.0801    0.544672   -0.661882    0.191224  
H -5.65506   -0.854027  -4.24824  -0.525077    0.0319298   0.0932566 
H -4.75811    1.12084   -1.51368  -0.228032    0.228709   -0.352076  
H -3.40716    1.17337    0.466301 -0.0599545   0.0709839   0.150744  
H -1.42087    1.38679    1.50482  -0.224264    0.207854   -0.501598  
H  0.289652  -0.827191   0.404805  0.477377   -0.822786   -1.29584   
H -0.7375     0.469183   3.62087  -0.748133    0.198391    0.0607574 
H  0.666094   0.421137   5.5989    0.340882   -0.0719278  -0.0812215 
H  4.00641   -0.804547   3.23787   0.292056    0.00955382  0.111408  
H  2.58828   -0.879733   1.30432   0.180342   -0.311135   -0.64818   
H -0.416645  -1.13887   -1.56596   0.255738    0.286016    0.273486  
H -1.53871   -0.925591  -3.58787  -0.0783895  -0.422519   -0.763386  
36
Energy=-231.988538747 Properties=species:S:1:pos:R:3:forces:R:3
C  0.972737    0.115066  -5.01097  -0.154623   -0.899587  -0.425129  
N -0.460371    0.146112  -4.75131   0.521585    0.0641955 -0.478176  
C -1.19127     0.868725  -5.77296   0.0437601  -1.02922   -0.114261  
C -0.931016    0.22486   -3.45709   0.0345843   0.535088   0.653122  
C -0.221484    1.00134   -2.50074  -0.57238    -0.565492  -0.461847  
C -0.589143    0.980911  -1.18494   0.544179   -0.074331  -0.598965  
C -1.70243     0.258799  -0.791186  0.912474    0.347578   1.36447   
C -1.94285     0.313836   0.647404 -0.912764   -1.12596    1.28748   
C -1.09452     0.0467763  1.67168   1.96431     0.490513   0.130771  
C -1.01421     0.0206246  3.17386  -3.5588     -0.384532  -1.53964   
C -0.125371   -0.49541    4.13271  -1.67976     0.775605  -0.214207  
C -0.620414   -0.703274   5.42391   0.939739   -0.137107  -0.195298  
C -1.95579    -0.513543   5.76718   0.916638   -0.628156  -0.289094  
N -2.40857    -0.839051   7.07445  -0.628007    0.850988   1.02377   
O -1.81701    -1.64552    7.75964   0.4079     -0.272615  -0.435599  
O -3.36348    -0.198855   7.50514   0.113398   -0.244319  -0.558387  
C -2.8294     -0.12154    4.77106  -0.880137    0.696605   0.424946  
C -2.37523     0.208215   3.5308    0.708857   -0.52536    1.25068   
C -2.47119    -0.384556  -1.73241  -0.73928    -0.297537  -0.787631  
C -2.11406    -0.432708  -3.07704   1.29038     0.796655   1.29014   
H  1.12618     0.673097  -5.90811   0.594941    0.890155  -0.267972  
H  1.18332    -0.904517  -5.34883   0.23274    -0.372066   0.331442  
H  1.70106     0.362574  -4.23622  -0.550157    0.17799    0.0419213 
H -2.18249     0.448178  -5.84285  -0.426568    0.0730404 -0.00655363
H -1.22371     1.91375   -5.57935  -0.237219    1.10295    0.320994  
H -0.703554    0.744734  -6.73318  -0.0233455  -0.234762  -0.18307   
H  0.59767     1.6315    -2.78188   0.259244   -0.0301873 -0.332045  
H -0.00179506  1.51682   -0.463337 -0.00254679  0.142362   0.189671  
H -3.00244     0.376262   0.809526 -0.517685    0.257499   0.467596  
H -0.102004   -0.140934   1.40756   1.74024    -0.329527  -1.38772   
H  0.880005   -0.705652   3.90017   0.838737   -0.163171  -0.191262  
H  0.0930747  -1.05612    6.16797  -0.323637    0.0504367 -0.0419564 
H -3.87663    -0.01881    4.9848   -0.280787   -0.0794908  0.236958  
H -3.07477     0.450096   2.7729   -0.35429     0.360261  -0.216886  
H -3.40356    -0.882879  -1.50697   0.0858227  -0.0577238  0.509396  
H -2.67269    -1.07238   -3.70301  -0.307543   -0.16078   -0.797661  
36
Energy=-232.249431956 Properties=species:S:1:pos:R:3:forces:R:3
C  2.78943   -0.231381  -4.12188  -1.38371   -1.13715    0.721939  
N  2.42775    0.783038  -3.14683   1.52425    0.650206  -0.925133  
C  3.63111    1.48786   -2.75203  -1.0428     0.380016   0.893327  
C  1.40682    0.647376  -2.22924  -0.0763398 -0.798476   0.568838  
C  1.16312   -0.621522  -1.63639   0.15034    1.01832   -0.0867197 
C  0.0734851 -0.811021  -0.834079  0.143337  -0.0633175 -0.150309  
C -0.757807   0.255083  -0.536962 -2.04614   -0.948086  -1.23289   
C -2.17427   -0.0782583 -0.122584  1.28672    0.789804   2.88192   
C -2.33458    0.105581   1.21182  -0.901764   0.36642   -2.94184   
C -3.54544   -0.0666648  1.96542  -0.702045  -0.89038    1.35458   
C -4.72927    0.690512   1.99616   0.547901  -1.94311    0.740899  
C -5.74764    0.259204   2.85194  -0.281437   0.770344  -0.221722  
C -5.60345   -0.813081   3.72742   0.418846   1.07345   -0.387152  
N -6.63667   -1.14658    4.64506  -1.62416   -0.99674    0.0682288 
O -7.1141    -0.31055    5.38191   0.543414   0.379345  -0.198855  
O -7.0901    -2.28539    4.57655   0.729688   0.352258  -0.00841929
C -4.38379   -1.46157    3.75919  -0.297552  -0.910127   0.317014  
C -3.40478   -1.15674    2.86371  -0.483172   1.37108   -0.205433  
C -0.451026   1.5137    -0.998002  0.523875   0.955929  -0.334337  
C  0.619752   1.75066   -1.85543  -0.110477  -1.81324    0.50719   
H  2.37395    0.0520827 -5.0636    0.201389   0.524284  -1.00394   
H  2.22057   -1.13882   -3.89606   0.185786  -0.289078   0.122085  
H  3.84166   -0.512408  -4.19798  -0.138604   0.426829   0.202992  
H  4.33743    0.789281  -2.33089   0.555345  -0.237867   0.15875   
H  4.05537    2.03124   -3.56158   0.394221   0.231762  -0.841261  
H  3.37816    2.21407   -1.98791  -0.0432119  0.170249   0.265168  
H  1.82709   -1.44913   -1.78261   0.254615  -0.0955897 -0.320552  
H -0.136329  -1.79149   -0.449966 -0.159221  -0.192729   0.113371  
H -2.94469   -0.536471  -0.713687  0.256221   0.245317  -0.429856  
H -1.48845    0.421097   1.73582   0.992941   0.496997   0.897288  
H -4.8585     1.54208    1.3902   -0.0956095  0.61381   -0.539529  
H -6.67721    0.827102   2.82759   0.141944  -0.223522   0.177106  
H -4.21655   -2.25724    4.46051  -0.0717727 -0.201097   0.241702  
H -2.46148   -1.63118    2.94951   0.553061  -0.437143  -0.16502   
H -1.00032    2.40351   -0.724184 -0.491132  -0.281706   0.0723169 
H  0.693389   2.71254   -2.28254   0.545268   0.642935  -0.31175   
36
Energy=-231.828804855 Properties=species:S:1:pos:R:3:forces:R:3
C -6.44252     1.58369    0.462338  -1.19001    -0.492932  -0.761357  
N -5.90187     0.858747  -0.680324  -0.39632     1.29048   -0.39168   
C -6.90108     0.0749723 -1.3789     1.18941    -0.169249  -0.00872081
C -4.59947     0.40497   -0.657261   0.518895   -0.606366   0.45479   
C -4.06678    -0.13138    0.546701  -0.317512    0.376487  -0.877475  
C -2.74229    -0.456199   0.631324  -0.721981    0.358709   0.158773  
C -1.92931    -0.331774  -0.48199    0.808798    0.0726956  1.45237   
C -0.549495   -0.697098  -0.110928   2.07411     0.639717  -1.41023   
C  0.366176    0.0514255  0.55345   -0.42878     1.13178    1.44053   
C  1.80003     0.0625513  1.01208   -0.763221   -2.49143   -2.87159   
C  2.7133      1.04499    1.43217   -0.139146   -1.8144    -0.539568  
C  4.07497     0.740803   1.33839   -0.157715    0.717636   0.5712    
C  4.55515    -0.434673   0.768534  -0.420509    0.190408  -0.0599706 
N  5.94939    -0.688607   0.643512   1.11589     1.42225    0.248775  
O  6.4151     -1.41397   -0.209003  -0.787874   -0.425036   0.00993333
O  6.66241    -0.0179465  1.38446   -0.173741   -0.2833     0.0857525 
C  3.63365    -1.32684    0.254708   0.228234   -1.05516   -0.0401816 
C  2.29762    -1.13216    0.428944   1.14791     0.855391   0.332158  
C -2.46851     0.0582401 -1.68529   -0.182854    0.0137946 -0.863989  
C -3.7999      0.444271  -1.81293    0.631756   -0.379025   1.90048   
H -6.63633     0.888403   1.24898    0.202673   -0.396322   1.24083   
H -7.45734     1.84284    0.144482   0.0160708   0.494022  -0.0629806 
H -5.96619     2.49793    0.821833   0.478944   -0.506163  -0.430554  
H -7.32393    -0.654278  -0.705356  -0.465192   -0.409986   0.270875  
H -7.65385     0.688181  -1.81241   -0.715049    0.620447  -0.135894  
H -6.42364    -0.455915  -2.19466    0.19513    -0.142947  -0.0955675 
H -4.68244    -0.312777   1.40414   -0.355116    0.237537   0.124382  
H -2.33945    -0.794317   1.56742    0.135327   -0.122376   0.14008   
H -0.247021   -1.52905   -0.718609   0.425175   -0.660564   0.05476   
H  0.00729317  0.923967   1.0006    -1.54472     1.61896    0.438642  
H  2.39282     1.97093    1.81816   -0.261952    0.770999   0.300072  
H  4.76874     1.49221    1.71425   -0.00497503 -0.296705  -0.167586  
H  3.96806    -2.21809   -0.242033   0.288261   -0.191865  -0.153549  
H  1.61515    -1.80323   -0.0251251 -0.27989    -0.511135   0.0105184 
H -1.913       0.0820074 -2.61228    0.484761    0.0207159  0.217827  
H -4.09285     0.873708  -2.73099   -0.634787    0.122929  -0.581853  
36
Energy=-231.676591647 Properties=species:S:1:pos:R:3:forces:R:3
C -6.53766  -1.65726    1.15132    1.50791    0.293757   0.984063 
N -5.97858  -0.576782   0.354798  -1.36877   -0.657553   0.202582 
C -6.88788  -0.269249  -0.731217   0.639645   1.21552    0.100811 
C -4.62481  -0.438873   0.128979   0.610989  -0.705029  -0.316485 
C -3.81849  -1.60024   -0.0194348 -0.46248    0.745107  -0.0755153
C -2.45912  -1.49093   -0.103626  -1.17698   -0.305088  -0.0905154
C -1.86755  -0.239633  -0.118232   2.75844   -2.24097    1.6686   
C -0.396435 -0.494408   0.288231  -0.30887    3.46942   -2.36088  
C  0.343702  0.633892   0.149397   0.558984   1.21307    1.76137  
C  1.76656   1.04859    0.322704  -0.305623  -2.68879   -1.19855  
C  2.50067   2.2262     0.546446   0.198112  -1.89412   -0.44072  
C  3.88144   2.17511    0.331198  -0.154257   0.715394   0.438192 
C  4.53197   1.05458   -0.176994  -0.594446   0.246775  -0.170481 
N  5.92929   1.05589   -0.443745   1.1335     1.45537    0.428104 
O  6.39419   0.651142  -1.48771   -0.696469  -0.582716  -0.0244677
O  6.62273   1.61432    0.401526  -0.336971  -0.282202  -0.011701 
C  3.76341  -0.0470201 -0.50094    0.495106  -0.842653  -0.107317 
C  2.43669  -0.0889291 -0.198778   0.910429   1.14915    0.0769868
C -2.65142   0.890095  -0.11107   -0.348674   0.851582  -0.0506918
C -4.03609   0.833176   0.020665   0.95999   -1.74424   -0.0163254
H -7.42465  -1.27094    1.60279   -1.02039    0.0743849 -0.0986621
H -5.89163  -1.7979     2.02363    0.333281  -0.230791  -0.121478 
H -6.69433  -2.63702    0.695829  -0.0544652  0.174309  -0.372951 
H -6.32038  -0.181528  -1.64474   -0.0117713 -0.0293168 -0.515494 
H -7.66832  -0.985424  -0.824117  -0.384872  -0.74816   -0.143531 
H -7.36276   0.685518  -0.535885  -0.215436   0.450459  -0.0266545
H -4.24719  -2.57931   -0.0886342 -0.432955  -0.142761   0.228075 
H -1.85862  -2.38007   -0.145102   0.0669192 -0.151799  -0.0315205
H  0.068773 -1.46202    0.303078  -0.583866  -0.146216   0.445906 
H -0.191688  1.51739   -0.0018234 -1.23085    1.23762   -0.242203 
H  2.03891   3.11266    0.878128  -0.369113   0.710379   0.295493 
H  4.44323   3.08102    0.556835   0.0410962 -0.302872  -0.123363 
H  4.22184  -0.909469  -0.94697    0.285831  -0.160471  -0.16187  
H  1.86289  -0.923112  -0.510496  -0.111672  -0.53995    0.0142366
H -2.26081   1.89223   -0.218844   0.393321  -0.065899   0.205949 
H -4.54528   1.74484    0.171202  -0.724638   0.459303  -0.149    
36
Energy=-231.858132407 Properties=species:S:1:pos:R:3:forces:R:3
C  4.09129    0.897944   1.68558    1.13686    -0.802395  -0.580769 
N  3.44365   -0.348597   1.30029    0.698915    0.171719   1.02276  
C  4.37711   -1.36311    0.852877  -0.965545   -0.476076   0.733446 
C  2.17909   -0.343988   0.7493    -0.534377    0.434996  -0.688943 
C  1.82943    0.663208  -0.191044   0.141559   -0.719571   0.571959 
C  0.544191   0.770391  -0.642248   1.29687    -0.0761397  0.17875  
C -0.407224  -0.150552  -0.23904   -1.60973     2.32296   -1.16449  
C -1.70899    0.509103  -0.703324  -1.23554    -3.62431    1.29414  
C -2.82064    0.282726   0.0403928  1.13685     2.10307   -0.277574 
C -4.2301     0.606038  -0.199374  -0.265783   -0.9503    -1.21216  
C -5.20613    1.44778    0.361483   0.224347   -1.39484   -1.48653  
C -6.50746    1.34901   -0.140754  -0.0147091   0.512906   0.674719 
C -6.88833    0.403264  -1.08815    0.63725     0.637364   0.0955702
N -8.23712    0.333789  -1.53438   -1.49707    -0.52793    0.846949 
O -8.55716    0.123049  -2.68459    0.907123    0.114496  -0.0373531
O -9.06759    0.405978  -0.633105   0.259486    0.323918  -0.157907 
C -5.93117   -0.489633  -1.53055   -0.384101   -0.259469  -0.981179 
C -4.62711   -0.358066  -1.16263   -0.677986    0.697063   0.971914 
C -0.0436064 -1.20608    0.56373   -0.250619   -0.641319   0.404239 
C  1.23998   -1.33413    1.08709   -0.281349    1.70935   -1.0984   
H  4.06035    1.5851     0.869081  -0.414689    1.06116   -0.377576 
H  5.15431    0.638545   1.71301    0.0629763   0.167766   0.555832 
H  3.84266    1.37044    2.63788   -0.543039   -0.405587  -0.23035  
H  3.88515   -1.98564    0.121648   0.00137172 -0.203424  -0.320534 
H  5.27745   -0.947621   0.468968   0.632051    0.391989  -0.652813 
H  4.65589   -1.98697    1.69449    0.136998   -0.359086   0.331013 
H  2.55614    1.34532   -0.583174   0.353679    0.173995   0.195715 
H  0.279556   1.57838   -1.298     -0.0189463   0.114631  -0.1456   
H -1.78195    0.745952  -1.74807    0.161427    0.539596   0.0428634
H -2.65994   -0.0826008  1.00516    0.293959   -0.569664   1.47529  
H -4.97182    2.13962    1.1201     0.218465    0.599972   0.547762 
H -7.24137    2.04244    0.268804   0.0247727  -0.246818  -0.220051 
H -6.20037   -1.2683    -2.21912   -0.219403   -0.16874   -0.200458 
H -3.92747   -1.09079   -1.47229    0.489663   -0.299153  -0.374469 
H -0.711448  -2.0116     0.834999  -0.459678    0.238131  -0.067913 
H  1.39337   -2.08387    1.81334    0.557945   -0.590258   0.332151 
36
Energy=-231.680841036 Properties=species:S:1:pos:R:3:forces:R:3
C -6.87675   0.433028   0.161156  -0.475154  -1.08142   -0.0762274 
N -5.94109  -0.236495   1.0549    -0.487189   0.332891  -0.0945294 
C -6.38142  -0.194178   2.43509    0.339016  -1.16505   -0.439976  
C -4.58484  -0.175909   0.810704   0.717818   0.670363  -0.0944441 
C -4.02187   1.01764    0.282073  -0.130691  -0.792913   0.59086   
C -2.70977   1.0531    -0.0974979 -0.391141   0.0676664  0.0152504 
C -1.90443  -0.055064   0.100735   0.570318  -0.0259637 -2.80714   
C -0.69216  -0.134235  -0.817153   1.68859    0.508215   2.93756   
C  0.442078 -0.0784097 -0.0751792 -0.0182222 -2.15155   -0.116158  
C  1.88194  -0.271929  -0.360477  -0.48995    1.82571   -1.63644   
C  2.99287  -0.914465   0.21284   -0.701516   1.20647   -1.54799   
C  4.25008  -0.636598  -0.332777   0.189412  -0.434351   0.5247    
C  4.45281   0.30423   -1.33816   -0.676705  -0.186091   1.05768   
N  5.76034   0.621299  -1.79804    1.7521    -0.864178  -0.921121  
O  6.52466   1.27619   -1.12221   -0.657351   0.165377   0.290643  
O  6.11076   0.101124  -2.85341   -0.658081   0.372498   0.39004   
C  3.3548    1.00673   -1.7964     0.406467   0.288399  -0.958963  
C  2.09731   0.688702  -1.38311    1.05576   -0.606652   0.747328  
C -2.40934  -1.16562    0.735184  -0.395764  -0.737915   0.63857   
C -3.74911  -1.26907    1.09878    0.47281    1.70782   -0.797912  
H -7.62544   0.871264   0.783428  -0.431166   1.00864    0.245922  
H -7.43806  -0.37304   -0.321794   0.0652693 -0.136632  -0.51677   
H -6.53566   1.11249   -0.622383   0.374305  -0.150955   0.473533  
H -5.55234  -0.472898   3.06692    0.194494   0.0274793  0.278922  
H -6.77725   0.754534   2.70691   -0.0969299  1.05284    0.338254  
H -7.17583  -0.917017   2.58224   -0.268278  -0.340333   0.0494712 
H -4.5954    1.91702    0.185443  -0.42255    0.0434048 -0.0498052 
H -2.31664   1.93904   -0.559483   0.169838   0.144143  -0.137718  
H -0.656405 -0.0587135 -1.88763   -0.592023  -0.340805   0.00776813
H  0.310664 -0.0121879  0.958463  -0.473277  -0.101021   1.68133   
H  2.8897   -1.59201    1.01243   -0.0915356 -0.584443   0.60302   
H  5.09492  -1.18004    0.0892519 -0.0905855  0.221647  -0.182414  
H  3.4799    1.77929   -2.53154    0.169469   0.22451   -0.193359  
H  1.28208   1.28186   -1.70845   -0.429307   0.209792  -0.390907  
H -1.81209  -2.02427    1.00811    0.375292   0.0618843 -0.440959  
H -4.08641  -2.20888    1.43944   -0.563553  -0.439466   0.531977  
36
Energy=-232.817942742 Properties=species:S:1:pos:R:3:forces:R:3
C -5.81506   1.67196   -2.9818    -0.0273313   -0.961984    0.705277   
N -5.14203   0.376408  -2.89466   -2.3431       0.669977   -1.89947    
C -5.71176  -0.773952  -3.5806     0.266983     0.862327   -0.682863   
C -4.02685   0.296081  -2.12281    2.42272     -0.14942    -1.02634    
C -4.08823   0.258725  -0.753719   0.427601    -0.132206   -0.388482   
C -2.94735   0.224728  -0.0165999  0.802256    -0.227365    1.42932    
C -1.69902   0.0554084 -0.587028  -0.0594727    0.450566    0.108071   
C -0.493082 -0.150621   0.167764   0.359751     0.0753993  -0.239546   
C -0.167239  0.164675   1.43068   -0.176532    -0.371854    0.113177   
C  1.12358  -0.0876212  2.0206     0.584716    -0.200896    1.34207    
C  2.17537  -0.823811   1.42525   -0.725892     0.700225   -0.00549101 
C  3.35848  -0.982785   2.10105   -0.255768    -0.117631    0.341323   
C  3.51366  -0.541507   3.40678    0.428287     0.0201699  -0.280329   
N  4.77799  -0.695805   4.05033   -0.608524     0.599232    1.6403     
O  5.74162  -1.05615    3.44561    0.871713    -0.608812   -1.31168    
O  4.83104  -0.411594   5.24061   -0.340245     0.00943982 -0.0833366  
C  2.50406   0.166874   4.02992    0.859008    -0.00803494  1.35037    
C  1.3464    0.361917   3.36958   -1.09687      0.680285   -1.57372    
C -1.60853   0.158521  -1.98215    0.838376    -0.587974    0.324248   
C -2.72404   0.297338  -2.75193   -0.900555     0.510258    0.43604    
H -5.14825   2.48506   -3.24446    0.252921     0.0394725   0.0473363  
H -6.24478   1.80247   -2.00175   -0.291709     0.882341    0.555623   
H -6.63971   1.65949   -3.67325   -0.0865325   -0.230325   -0.430002   
H -6.61859  -0.597649  -4.19711    0.343771     0.425445    0.933946   
H -4.99843  -1.08601   -4.31225    0.784914    -0.711492   -0.631889   
H -5.87738  -1.56582   -2.88712   -0.321356    -0.670985    0.527287   
H -4.98228   0.128614  -0.234341  -1.47842      0.274141    0.434584   
H -3.02321   0.254041   1.06674    0.014242    -0.164575   -0.0823632  
H  0.277168 -0.573321  -0.452678   0.358111    -0.0409179  -0.139152   
H -0.915009  0.540099   2.11424    0.000413072  0.263194   -0.0695859  
H  2.04468  -1.17002    0.407965   0.207591    -0.101182    0.190559   
H  4.19597  -1.4976     1.71843    0.608191    -0.489486   -0.736356   
H  2.67561   0.539962   5.05295   -0.158472    -0.179821   -0.640674   
H  0.661345  1.06479    3.81852   -0.472908    -0.285646   -0.0472769  
H -0.591671  0.0674106 -2.38545   -0.567656     0.202611   -0.211477   
H -2.56472   0.554475  -3.79296   -0.520227    -0.424477    0.000498348
36
Energy=-232.612353301 Properties=species:S:1:pos:R:3:forces:R:3
C -5.70251   1.10654   -3.42097  -0.140741   1.02166    0.892387 
N -5.49975   1.28495   -1.9835   -1.26833    0.0111614 -0.135484 
C -6.52133   1.89702   -1.14384   0.835813   0.466616  -0.517283 
C -4.31865   0.85498   -1.46775   0.327661  -2.37379    1.46413  
C -3.14977   1.54952   -1.64351  -0.121517  -0.44436    0.289339 
C -1.98132   1.06182   -1.15059   1.38924    0.364168   0.40404  
C -1.92891  -0.0414782 -0.318496  0.311497   0.565216  -0.0363491
C -0.719026 -0.39335    0.380292 -0.156055  -1.16664   -0.291048 
C  0.50499   0.14845    0.474022 -0.0302804  0.126952  -0.323006 
C  1.64706  -0.484913   1.09064   0.781896   0.416613   1.43796  
C  1.74044  -1.8487     1.45678  -0.3138     0.88804   -0.61329  
C  2.85736  -2.29915    2.11352   0.164508   0.334855   0.510395 
C  3.85124  -1.42903    2.5364    0.469802   0.123631  -0.635273 
N  5.03843  -1.92565    3.15496  -0.842799  -1.26456    1.64059  
O  6.13541  -1.59267    2.82349   0.750576   0.942808  -0.928283 
O  4.85211  -2.707      4.07969  -0.277417  -0.142662  -0.14707  
C  3.78909  -0.0868837  2.21366   1.38273    0.153749   0.673483 
C  2.71541   0.368534   1.5398   -1.28842    0.0363903 -1.7114   
C -3.0987   -0.801792  -0.181757  0.814562  -0.314618   0.837437 
C -4.27053  -0.399301  -0.748337  0.126507   0.601112  -0.916902 
H -5.09732   0.317831  -3.85277   0.17057    0.0232969  0.282271 
H -5.46396   2.07224   -3.83653   0.299192   0.364047  -0.972326 
H -6.7361    0.923225  -3.65841  -0.513721  -0.301786   0.123743 
H -6.17463   2.43993   -0.239116  0.402823  -0.884082  -0.443954 
H -6.92058   2.68704   -1.74216  -0.734632   0.621763  -0.540476 
H -7.29946   1.21262   -0.895821 -0.662119  -0.599695   0.412581 
H -3.12262   2.51403   -2.03721  -0.272821   1.14858   -1.04103  
H -1.06133   1.60272   -1.35377  -0.0980064  0.0100406  0.139526 
H -0.864395 -1.36835    0.810575  0.258482  -0.39621    0.432912 
H  0.693523  1.14776    0.109084 -0.0300649  0.0610992 -0.107436 
H  0.957991 -2.52069    1.12814   0.20704   -0.0510534  0.137381 
H  3.01277  -3.30221    2.40084  -0.19375   -1.05691    0.0241464
H  4.6164    0.57003    2.52868  -0.533258  -0.31652   -0.267428 
H  2.79218   1.3748     1.15715  -0.511426   0.216382   0.186947 
H -2.99606  -1.6952     0.447729 -0.413511   0.215661  -0.381492 
H -5.07773  -1.1229    -0.75659  -0.290232   0.599039   0.120272 
36
Energy=-232.156734833 Properties=species:S:1:pos:R:3:forces:R:3
C -1.58268     5.39092  -2.03406    -0.188171  -0.304774    1.13418  
N -2.43211     4.65401  -1.09894    -1.1443     2.11448    -1.28224  
C -3.58455     5.32276  -0.509456    0.174449  -1.13081     0.343929 
C -2.10542     3.36279  -0.83085    -1.34613   -2.11542    -1.08919  
C -1.06125     3.03031  -0.00699308 -0.482918  -0.254667   -0.23966  
C -0.738275    1.72673   0.199071    0.721589  -1.22514     0.803639 
C -1.52584     0.685226 -0.256342    0.333572   0.360416   -0.0501439
C -1.30468    -0.693086  0.0869105   0.268505  -1.19098    -0.194754 
C -0.210862   -1.34307   0.513093    0.633668   0.654158   -0.784247 
C  0.0519389  -2.77737   0.637291   -1.62355   -1.50105     1.54832  
C -0.00410003 -3.79935  -0.340003    0.204701   1.67537     0.514912 
C  0.0586256  -5.11329   0.0490493  -0.176498  -0.383328    0.742519 
C  0.0563258  -5.47483   1.38808    -0.0516842  0.391598   -0.159158 
N  0.144369   -6.84664   1.77342     1.72725   -1.09229    -0.219766 
O -0.824576   -7.53254   1.89512    -1.40114   -0.0436499   0.0885578
O  1.27549    -7.29571   1.91219    -0.183526   0.649595    0.0027988
C  0.0941315  -4.50695   2.37356     0.0360591 -1.45485     0.995904 
C  0.0667266  -3.21034   2.00981     0.981425   1.59934    -1.12359  
C -2.55591     1.00059  -1.15339    -0.192698  -1.01558     0.53797  
C -2.84546     2.29451  -1.46664     0.878945   0.772669    0.0406665
H -1.48126     4.90277  -2.99645     0.0302555 -0.24677    -0.134241 
H -0.639592    5.46437  -1.51697     0.915031   0.0803072  -0.309059 
H -1.92104     6.4008   -2.18876    -0.415735   0.235494   -0.0213824
H -4.52821     4.74933  -0.39045     0.50579   -0.106592   -0.796982 
H -3.2991      5.50087   0.504605    0.104387   0.627378    1.14076  
H -3.76942     6.25355  -0.994069   -0.1967     0.442965   -0.415702 
H -0.564264    3.73191   0.581878    0.797232   1.31017     0.339866 
H  0.129033    1.49276   0.810044   -0.163381   0.00077775  0.0822136
H -2.18207    -1.28019  -0.119022   -0.182804  -0.485724   -0.173054 
H  0.680602   -0.798022  0.787995    0.0861177  0.449182   -0.0197323
H -0.00796003 -3.50933  -1.38292    -0.0965054 -0.157524    0.0776994
H  0.0450469  -5.93087  -0.61743     0.0395741 -0.43453    -1.00335  
H  0.13421    -4.82856   3.42721    -0.0249047  0.331493   -0.58431  
H  0.276472   -2.49756   2.79264    -0.468615   0.368414   -0.0963099
H -3.12177     0.137138 -1.52649     0.0604839  0.600407   -0.147897 
H -3.52285     2.45112  -2.29842    -0.15978    0.479472    0.45083  
36
Energy=-231.520985277 Properties=species:S:1:pos:R:3:forces:R:3
C -6.71595   1.1939    -1.10297    1.1492    -0.493525   0.341125 
N -6.06354  -0.0214361 -0.614522  -3.41974    0.427823  -0.632701 
C -6.90678  -1.15968   -0.280186  -0.0190398  0.274256  -0.908358 
C -4.71887  -0.0164073 -0.42041    1.67068   -1.23509   -1.5044   
C -4.13767   0.62358    0.643635   0.0927295 -0.543203  -0.446388 
C -2.78564   0.643918   0.776714   1.88981    0.192431   0.777989 
C -1.94822  -0.103059  -0.0314511 -0.438215   0.557825  -0.75501  
C -0.521652 -0.273524   0.0853276  1.84161    0.210736   0.635894 
C  0.453979  0.642075   0.187156   0.456718   3.32993    0.426409 
C  1.93742   0.716573   0.373816  -0.0300402 -4.29234   -0.378979 
C  3.01755   1.62061    0.237041  -2.19113   -0.1511     0.182221 
C  4.30017   1.18033    0.443891   0.198398  -0.80817   -0.0473827
C  4.58051  -0.159327   0.668521  -0.308999   0.0528647 -0.100811 
N  5.91717  -0.600421   0.907826   1.106      0.94669    1.53271  
O  6.55924  -1.1682     0.077469  -0.0736333 -0.734854  -1.22363  
O  6.38863  -0.305128   1.9991    -0.565618   0.0422024 -0.136218 
C  3.55483  -1.07699    0.792094   1.35463   -1.26152    0.139309 
C  2.28596  -0.657064   0.625052  -0.381088   0.902901   0.72988  
C -2.51469  -0.708224  -1.16197    0.752148  -0.570614   0.284127 
C -3.85774  -0.663226  -1.38642   -0.706319   0.886687   0.388709 
H -7.55381   1.00541   -1.7642     0.0787818 -0.259854  -0.103529 
H -5.90566   1.69272   -1.60973   -0.0377845  0.546547  -0.631373 
H -7.03369   1.85705   -0.317111  -0.400878   0.280837   0.649762 
H -7.98345  -1.08836   -0.543236   0.725675   0.751118   0.329455 
H -6.58034  -1.97793   -0.884693   0.452519  -1.0526    -0.323103 
H -6.78746  -1.40974    0.748712  -0.139867  -0.263474   0.927388 
H -4.68998   1.00122    1.4426    -1.09141    0.830911   0.727032 
H -2.34896   1.20686    1.59686    0.0317287 -0.147472   0.0201448
H -0.232501 -1.30951    0.0910395  0.0176949 -0.421635  -0.296745 
H  0.216761  1.69469    0.242684  -1.3131     0.397237  -0.323833 
H  2.79113   2.66356    0.0559612  0.182995  -0.0372692 -0.0732312
H  5.1556    1.7946     0.382804   0.456294   0.979297  -0.0839164
H  3.81004  -2.1265     1.01259   -0.238831   0.566742  -0.125351 
H  1.51686  -1.36096    0.904123  -0.0332459  0.0796162 -0.380219 
H -1.80327  -1.24817   -1.80018   -0.598282   0.227046  -0.0411283
H -4.19626  -0.988448  -2.3636    -0.470389  -0.210981   0.424154 
36
Energy=-232.43400068 Properties=species:S:1:pos:R:3:forces:R:3
C -3.46778    5.18946   1.03765    -0.174637  -0.604771   1.17027  
N -3.86293    3.86373   1.51255    -1.06831    1.39384    0.403406 
C -4.94389    3.69938   2.47372     0.274735   1.24925   -0.516469 
C -3.14401    2.80385   1.05904    -0.735825  -1.79339   -1.8451   
C -1.88993    2.51656   1.53266    -0.412183  -0.324     -0.319675 
C -1.18521    1.47416   1.01994     1.22831   -1.13029    0.0158064
C -1.74048    0.56307   0.140182    0.204534   0.411893   0.0746988
C -1.08012   -0.639423 -0.289239    0.362609  -0.613586  -0.769394 
C  0.217351  -0.979123 -0.330605    0.138544   0.834568  -0.340238 
C  0.833827  -2.13175  -0.973707   -0.290685  -2.19401    0.852841 
C  0.575689  -2.6613   -2.26041     0.0344186  1.08022    1.02837  
C  1.11431   -3.87186  -2.61563     0.27047   -0.483857   0.364904 
C  1.81096   -4.65187  -1.70459     0.0448115  0.0329269  0.254328 
N  2.39844   -5.89501  -2.08984     0.468833   0.160558  -2.07     
O  2.22326   -6.90711  -1.48231    -0.408399  -0.557339   1.36573  
O  3.0507    -5.86818  -3.12628    -0.10475    0.378538   0.0995276
C  2.06983   -4.17806  -0.432631    0.639915  -1.49731    0.243945 
C  1.57714   -2.97624  -0.0760429   0.010406   2.18109   -0.348769 
C -2.99334    0.875424 -0.405685    0.212644  -1.13787   -0.0607187
C -3.68854    1.97151   0.00842417  0.610755   0.951765   0.370245 
H -2.97029    5.17705   0.0747783   0.0450594 -0.308835   0.0440189
H -2.82573    5.56223   1.81931     0.773577   0.774831   0.0592374
H -4.30574    5.86307   0.989018   -0.592066   0.0795794 -0.153442 
H -4.93144    4.38511   3.34727     0.745883  -0.366125  -0.211389 
H -5.84434    3.98547   1.97485    -1.16143   -0.0076482 -0.45381  
H -5.0226     2.68588   2.79311     0.168794  -0.587347   0.200615 
H -1.48313    2.9874    2.36862     0.452255   1.18483    0.912602 
H -0.171741   1.30393   1.37228    -0.129895  -0.0979939  0.0770709
H -1.78809   -1.33231  -0.708285   -0.083615  -0.385273  -0.357915 
H  0.966088  -0.347294  0.12496    -0.0342472  0.276858   0.17978  
H  0.0262881 -2.0491   -2.9641     -0.0124011 -0.198882   0.020262 
H  0.98752   -4.32353  -3.56048    -0.277957  -0.0202901 -1.03893  
H  2.66258   -4.80536   0.253205   -0.377775   0.450924  -0.318076 
H  1.94994   -2.57163   0.852501   -0.508618   0.163329   0.241782 
H -3.37129    0.148537 -1.13626    -0.142401   0.579229   0.183049 
H -4.55354    2.24809  -0.583619   -0.171356   0.124589   0.641433 
36
Energy=-231.663874437 Properties=species:S:1:pos:R:3:forces:R:3
C  2.6685      -3.69612  -1.97006    -1.12224   -1.12751   -0.330021 
N  1.2104      -3.80599  -1.91072     0.723541  -0.711944  -0.217371 
C  0.52452     -5.01369  -2.35178    -0.131609   0.937596  -0.42428  
C  0.536243    -2.71929  -1.45198    -1.24369    0.285965   2.52545  
C  0.381274    -1.58489  -2.20609    -0.305996  -0.410578   0.604508 
C -0.260318    -0.50258  -1.69319    -1.2846     1.95549    0.338883 
C -0.926817    -0.538925 -0.482055    1.02752   -0.803843   1.05894  
C -1.78706      0.42797   0.172823   -0.807159   2.19169   -0.0525879
C -1.48712      1.54054   0.860406    1.91978    1.62798   -1.29962  
C -2.22559      2.75908   1.27659    -2.89186   -1.64171    1.39438  
C -2.16479      4.15891   1.07802     0.76977   -1.79176   -0.481698 
C -3.17016      4.95647   1.56265    -0.326066  -0.2259     0.634246 
C -4.19047      4.44145   2.34844    -0.163668  -0.288361   0.149593 
N -5.25518      5.26869   2.81872     0.0368446  1.6717    -1.39462  
O -5.69574      5.19076   3.92505    -0.092945  -0.936286   1.21375  
O -5.65177      6.11139   2.02317     0.194947  -0.168786  -0.197724 
C -4.27619      3.08187   2.57994    -1.26026    0.406672   1.2327   
C -3.31578      2.27823   2.08392     0.529516  -0.273593  -1.30304  
C -0.724757    -1.66263   0.331362   -0.694024   0.214992   0.135032 
C  0.000705642 -2.72886  -0.108026    0.889014   0.0691434 -0.812143 
H  3.04662     -2.82343  -2.48987    -0.225497   0.129898  -0.218843 
H  2.95819     -4.61332  -2.45688     0.590113  -0.125383  -0.447587 
H  3.09908     -3.72911  -0.984256    0.162857   0.190839   0.678796 
H -0.585892    -5.00027  -2.36888     0.732596   0.513411   0.740933 
H  0.765483    -5.08841  -3.38999     0.318801  -0.563852  -1.10079  
H  0.881713    -5.87861  -1.84214     0.122696  -0.725482   0.551975 
H  0.625606    -1.54495  -3.21837     0.876697  -0.113231  -1.2637   
H -0.31854      0.402945 -2.29058    -0.133976  -0.0372393  0.011401 
H -2.82725      0.219542 -0.00457915 -0.522213   0.0133191 -0.079921 
H -0.457866     1.82813   1.0194      0.796894  -0.634935  -0.294125 
H -1.36225      4.55412   0.468473   -0.100992   0.117606   0.0872109
H -3.20971      6.00321   1.43784     0.311278   0.919885  -0.437084 
H -5.12322      2.70045   3.17348     0.509623   0.152035  -0.350688 
H -3.51589      1.21889   2.13521     0.45856   -0.100834   0.194001 
H -1.23331     -1.62467   1.30342     0.463309  -0.352399  -0.279845 
H  0.267073    -3.47213   0.63483    -0.127571  -0.364601  -0.566118 
36
Energy=-231.628216045 Properties=species:S:1:pos:R:3:forces:R:3
C  1.12909   5.25743  -0.670357   0.878521  -0.65497    -0.907208 
N  1.27083   4.02371  -1.44492    1.21832    1.79098     0.194562 
C  2.20296   3.97207  -2.56339   -0.693167  -0.971796    0.273073 
C  0.474816  2.98227  -1.0877     0.876113  -2.35104     1.22549  
C -0.867425  2.96086  -1.36608    0.622335  -0.451916    0.208543 
C -1.63756   1.92126  -0.951061  -1.68715   -1.83442     0.0891465
C -1.10089   0.7756   -0.392647   1.35917   -0.41302     1.40499  
C -1.61661  -0.564128 -0.089424  -2.39306   -0.558618   -0.0329465
C -1.76018  -1.27164   1.04167    1.64652    0.131427    1.42699  
C -2.35705  -2.5726    1.44587   -1.95816   -0.372364   -2.94033  
C -1.88509  -3.83624   1.87381    0.281157   1.86778    -0.064464 
C -2.75121  -4.89828   1.93413   -0.501798  -0.00963611 -0.389358 
C -4.05549  -4.79848   1.47303   -0.534543   0.372782    0.418546 
N -4.96666  -5.89044   1.6013     1.52713   -1.70437    -0.316487 
O -6.15074  -5.75291   1.65762   -1.07513    1.03568     0.0159801
O -4.44344  -6.99787   1.61452    0.186039  -0.0120377   0.139712 
C -4.54994  -3.58613   1.03132   -1.48449   -0.69327    -0.160618 
C -3.72332  -2.52324   0.996032   0.786272   0.84491     0.918405 
C  0.255444  0.805072 -0.0395273  0.0229267 -0.412805   -0.0129684
C  1.0402    1.87546  -0.347143  -0.36822    1.17627    -0.117685 
H  0.172735  5.75905  -0.762746  -0.231703  -0.0026623  -0.247088 
H  1.94007   5.86209  -1.04303   -0.0284618  0.75941     0.0246627
H  1.33464   5.08697   0.372227  -0.0796423 -0.254813    0.638874 
H  2.89445   3.10653  -2.64192   -0.1595     0.356533    0.881148 
H  1.58313   3.84478  -3.42428   -0.414667   0.152137   -1.20271  
H  2.73888   4.88939  -2.64533    0.4258     0.454876    0.042102 
H -1.32151   3.65328  -1.99883   -0.438242   1.38164    -0.522699 
H -2.70778   1.95699  -1.13432    0.0258137 -0.0848791  -0.0860468
H -2.08245  -0.950188 -0.978725  -0.222834  -0.612042   -0.36697  
H -1.361    -0.902838  1.97548    0.534508   0.874188    0.10304  
H -0.864248 -3.90763   2.2268    -0.0719099 -0.172429   -0.0911782
H -2.48355  -5.86448   2.26223    0.624716  -0.731727    0.448407 
H -5.6034   -3.53143   0.711235   0.617744   0.0308914   0.193721 
H -4.19265  -1.56797   0.816961   0.371188   0.156921   -0.430423 
H  0.624685 -0.107685  0.44575    0.21899    0.655836   -0.119021 
H  2.01999   1.90615   0.115797   0.119417   0.256551   -0.639202 
36
Energy=-231.691004131 Properties=species:S:1:pos:R:3:forces:R:3
C -6.46238  -1.05158    2.41869   1.03171    0.496742   -0.0238773 
N -5.6426    0.0968092  2.02937  -2.04465    0.736527    1.17238   
C -6.18996   1.43224    2.22967   0.875793  -0.00325965 -0.782039  
C -4.42384  -0.125541   1.47166   2.19712    0.33218     1.34375   
C -4.28167  -0.578343   0.185456  0.358585   0.024411    0.609371  
C -3.04618  -0.832055  -0.319814  1.45459   -0.296645   -1.32658   
C -1.88525  -0.494582   0.351553 -0.130731   2.47429     0.333615  
C -0.576197 -0.257701  -0.293564  0.622598  -1.65823    -0.501691  
C  0.300475  0.680489  -0.683172 -0.961499  -0.125131    2.15657   
C  1.6785    0.491974  -1.11786   1.02371   -0.31446    -2.19751   
C  2.80001  -0.0527405 -0.448396 -1.62867    0.213333   -0.151505  
C  3.96028  -0.279643  -1.14412   0.229088   0.521454   -0.42754   
C  4.10548   0.121002  -2.46402  -0.189626   0.0403719  -0.484374  
N  5.29718  -0.15927   -3.19925   1.03822   -1.21784     1.59838   
O  5.61217   0.437468  -4.18354  -0.521825   0.965618   -1.07153   
O  6.00995  -1.03023   -2.71579  -0.110638  -0.128015    0.0899274 
C  3.03925   0.672315  -3.14855   1.05276    0.397216   -1.1749    
C  1.8808    0.87241   -2.49112  -1.47553   -0.552238    1.14899   
C -2.00754  -0.0944592  1.68951   0.906526   0.308483   -0.384414  
C -3.23079   0.0725341  2.26569  -0.995494  -0.873955   -0.273511  
H -7.4132   -0.793413   2.87041   0.163568   0.262668    0.00864997
H -5.80868  -1.55459    3.11284  -0.224273  -0.736621    0.76737   
H -6.63524  -1.74308    1.61232  -0.192048  -0.140832   -0.665596  
H -5.48434   2.27306    2.39883   0.143722  -0.958684    0.391094  
H -6.62094   1.68559    1.28543  -0.914078   0.586634   -0.8562    
H -6.95076   1.42473    2.97567  -0.324781   0.00171355  0.615592  
H -5.07773  -0.624866  -0.485456 -1.38478   -0.410252   -0.554498  
H -2.96509  -1.2448    -1.32147   0.0391476  0.243425   -0.0650079 
H -0.322243 -1.2849    -0.486617  1.14749   -0.571816   -0.606613  
H  0.122906  1.72365   -0.464934 -0.437077   0.255845   -0.141048  
H  2.68071  -0.357694   0.583386  0.14376    0.0113368  -0.0941943 
H  4.83108  -0.70189   -0.724319  0.577412  -0.502917    0.735832  
H  3.17564   0.941009  -4.20894  -0.160668  -0.167483    0.616113  
H  1.03166   1.13502   -3.1034   -0.224875   0.38716     0.320565  
H -1.05649   0.114811   2.19614  -0.592029  -0.0175443   0.106093  
H -3.24527   0.201033   3.34203  -0.492515   0.41651    -0.231646  
36
Energy=-232.516245953 Properties=species:S:1:pos:R:3:forces:R:3
C  3.5569    3.11133  -1.12283  -0.834414   -0.834571     0.0758506
N  2.74961   2.21932  -1.95625   2.80607     1.69823     -1.25284  
C  3.08717   2.12715  -3.36909   0.510144   -0.568665     0.640093 
C  1.68205   1.58709  -1.40269   0.0305859  -2.48504      0.497062 
C  0.51648   2.24579  -1.10749   0.16856    -0.557925    -0.0375313
C -0.511814  1.58699  -0.511913 -1.57639    -0.185806     0.480796 
C -0.510558  0.215944 -0.331362  0.144334    0.405515     0.176409 
C -1.64055  -0.535442  0.143001 -0.464832   -0.651671     0.673198 
C -2.69442  -0.178633  0.893065  0.575955    0.432162     0.570907 
C -3.70107  -1.02904   1.51595  -1.52453    -1.15972     -1.36203  
C -3.51277  -2.21999   2.25681   0.390145    1.24801     -0.539337 
C -4.59842  -2.98898   2.59111  -0.414973   -0.0410892   -0.339184 
C -5.86943  -2.69413   2.12066  -0.471862    0.490767     0.151579 
N -7.00367  -3.46379   2.52111   1.26984    -1.83161      0.620721 
O -8.12846  -3.15214   2.27241  -0.891862    1.08713     -0.582716 
O -6.73663  -4.50367   3.11076   0.0813909  -0.0480058    0.170544 
C -6.09246  -1.54922   1.37982  -1.45313    -0.310355    -0.0991063
C -5.04333  -0.763527  1.06951   1.47495     1.28428      0.70182  
C  0.69332  -0.463659 -0.563763 -0.874523   -0.706923    -0.103221 
C  1.7822    0.18387  -1.065     0.169203    1.14969      0.213574 
H  4.5135    3.38025  -1.55568  -0.0820027  -0.274075    -0.173105 
H  3.67014   2.5248   -0.225419  0.667739    0.0592215    0.708559 
H  3.04013   4.00965  -0.832554 -0.3639      0.692584    -0.0661937
H  4.1225    2.39536  -3.66851  -0.614691    0.364045     0.772308 
H  3.0366    1.09298  -3.63264  -0.36139    -0.951492    -0.428013 
H  2.37637   2.67437  -3.94417  -0.451999    0.583792    -0.738799 
H  0.321971  3.21699  -1.43142   0.242968    1.53495     -0.205479 
H -1.4018    2.14586  -0.236508 -0.00814238 -0.0895557   -0.163543 
H -1.54698  -1.57443  -0.119016 -0.0878907  -0.495013     0.144931 
H -2.86837   0.858975  1.13896   0.16156     0.291866    -0.111096 
H -2.5169   -2.44645   2.61563  -0.136294   -0.121183    -0.0482495
H -4.5448   -3.87669   3.15848   0.437811   -0.722837     0.64017  
H -7.12179  -1.32217   1.05712   0.641365   -0.0704525    0.165428 
H -5.28565   0.200497  0.649005  0.384362   -0.000993309 -0.475955 
H  0.660229 -1.54166  -0.359374  0.446449    0.4414      -0.10052  
H  2.72041  -0.358849 -1.04338   0.00938436  0.343346    -0.577029 
36
Energy=-231.554645842 Properties=species:S:1:pos:R:3:forces:R:3
C -6.0482    2.44861     1.80886  -0.544041   -1.05461   -0.635876 
N -5.77451   1.06102     1.43148  -1.87282     1.12974    0.428578 
C -6.85209   0.0828456   1.49259   1.0539     -0.194352  -0.593749 
C -4.49581   0.752623    1.09139   0.854399   -0.662078  -2.48891  
C -3.49472   0.661064    2.0236   -0.243078   -0.234172  -0.677443 
C -2.21955   0.395476    1.63694   2.14927    -0.645971  -0.119507 
C -1.89497   0.0406691   0.340349 -0.633483    1.03952   -0.521618 
C -0.642406 -0.409517   -0.228655  2.26119    -0.409765   0.203783 
C  0.497115  0.260097   -0.460297  1.15863     2.95297    0.284332 
C  1.89669   0.00558449 -0.925104 -1.2271     -4.04385   -0.59331  
C  2.98369   0.674003   -1.53692  -1.78931     0.318355   1.05679  
C  4.09479  -0.0390285  -1.90943  -0.148038   -0.635631   0.0155803
C  4.13653  -1.42191    -1.8113    0.317373    0.478681   0.383082 
N  5.33683  -2.11204    -2.15747  -0.476486   -1.60076   -1.25616  
O  6.40199  -1.76712    -1.74444   0.831113    1.09091    0.714571 
O  5.2116   -3.0891     -2.88549  -0.430724    0.188584   0.205751 
C  3.08834  -2.11378    -1.23511   0.970264   -1.59777   -0.486449 
C  2.00188  -1.42685    -0.832617  0.164568    0.858358   0.790326 
C -2.88793   0.193142   -0.637388  0.491715   -0.655754  -0.260126 
C -4.15663   0.559036   -0.301658 -0.277959    0.658381   0.979046 
H -5.9024    2.68776     2.85591   0.00687955 -0.13414    0.348882 
H -7.07658   2.56534     1.50723  -0.531219    0.548292   0.302441 
H -5.47848   3.13837     1.21058   0.495598    0.153299  -0.235459 
H -7.22587  -0.361948    0.546054  0.158591    0.858689  -0.0850149
H -6.42828  -0.763615    1.98799   0.13032    -0.849043   0.744731 
H -7.66016   0.46482     2.0727   -0.521062    0.276081   0.243242 
H -3.67963   0.662567    3.04918  -0.537907    0.507923   1.35495  
H -1.43589   0.385656    2.38928  -0.00815114 -0.130913  -0.048475 
H -0.64937  -1.46451    -0.438073 -0.163738   -0.399815  -0.352398 
H  0.577899  1.30937    -0.215641 -1.14696     0.682086   0.340774 
H  2.94138   1.75283    -1.61528   0.0988029  -0.0652648 -0.160863 
H  4.95329   0.387189   -2.35005   0.603547    0.850494  -0.274323 
H  3.17135  -3.20836    -1.13394  -0.0960137   0.621802  -0.0318251
H  1.29291  -1.97701    -0.232982 -0.215093    0.125375  -0.302689 
H -2.56979  -0.052751   -1.6588   -0.485019    0.302189   0.287333 
H -4.81328   0.834246   -1.11916  -0.397944   -0.327837   0.440009 
36
Energy=-233.874266611 Properties=species:S:1:pos:R:3:forces:R:3
C  6.65165  -1.37117  -0.687254   0.205563   0.186738  -0.396161  
N  5.69491  -1.00966  -1.69531   -0.861169   0.0845326 -0.0304236 
C  5.94581  -1.3497   -3.0761    -0.290743  -0.932631   0.238533  
C  4.42574  -0.616635 -1.32581   -0.300904   0.762685  -0.223534  
C  3.89818  -0.880643 -0.0600922 -0.147169  -0.476733   0.929843  
C  2.6041   -0.529328  0.295586   1.16325   -0.385225  -0.120614  
C  1.78709   0.156436 -0.573755  -1.10213    0.409172   0.468519  
C  0.402876  0.461095 -0.240795   0.117542  -0.144026   0.456917  
C -0.173446  0.280723  0.978207   0.124228   0.217871  -0.940618  
C -1.53141   0.633687  1.33938    0.210144  -0.0793378  0.390578  
C -2.56945   0.780545  0.414321  -0.127357   0.145011  -0.00859654
C -3.84929   1.10931   0.814155   1.03318   -0.403934   0.941738  
C -4.08706   1.19622   2.18675   -0.454921   0.323438  -0.214775  
N -5.44298   1.45926   2.59123    0.560155   0.340524  -0.790946  
O -6.2463    1.73685   1.71955   -0.0687017 -0.140367   0.0700895 
O -5.68534   1.43799   3.7665    -0.370564  -0.109616   1.06277   
C -3.07211   1.0806    3.14364   -0.891719  -0.295408   0.51731   
C -1.80978   0.802405  2.72243    0.37946   -0.24166   -1.06707   
C  2.34818   0.582155 -1.76749   -0.0584196  0.415623  -1.20163   
C  3.61053   0.214093 -2.16276    0.468203  -0.916307   0.498941  
H  7.63992  -1.11386  -1.06834    0.154716  -0.115599  -0.0399671 
H  6.64082  -2.43883  -0.434707  -0.0781187  0.114137   0.124082  
H  6.47362  -0.734377  0.174061   0.0196645 -0.232826   0.2358    
H  4.99528  -1.58614  -3.56913    0.121439   0.216094   0.0120068 
H  6.43393  -0.542061 -3.58957    0.355801   0.324218  -0.366052  
H  6.54431  -2.27993  -3.15535   -0.040306   0.53611    0.18012   
H  4.44332  -1.44441   0.712319  -0.0495383  0.273876  -0.656815  
H  2.25498  -0.815885  1.261     -0.120209  -0.184323   0.354693  
H -0.155561  0.872312 -1.06588   -0.207456   0.146585   0.0261392 
H  0.4392   -0.121668  1.76942   -0.0738714  0.100256   0.148688  
H -2.40581   0.61226  -0.63157    0.251384   0.0018019 -0.238315  
H -4.64448   1.21942   0.123663  -0.493815   0.0787793 -0.382611  
H -3.34002   1.1008    4.21031    0.147864   0.196443  -0.624361  
H -0.988335  0.669202  3.39463    0.117648   0.0385373  0.379675  
H  1.7688    1.23439  -2.43845    0.216506  -0.390312   0.327185  
H  3.97594   0.502222 -3.13142    0.090369   0.135872  -0.0611434 
36
Energy=-232.470793738 Properties=species:S:1:pos:R:3:forces:R:3
C  4.15686   4.18961    -2.67946   0.0809895 -0.0592484  -0.774755 
N  3.17287   3.24717    -3.13339  -0.683759  -0.941123    0.277845 
C  3.1512    2.7767     -4.49918   0.59659    1.38662    -0.348047 
C  2.44041   2.53676    -2.20569  -1.01211   -0.063982    0.368681 
C  2.83972   2.40984    -0.873589  0.629798   0.326695    0.600739 
C  2.12951   1.65448     0.048157  0.655567   0.784298   -0.881318 
C  0.951028  1.03307    -0.296158  1.36636   -1.79652     0.636607 
C  0.59549  -0.00563461  0.745619 -1.83846   -0.876024   -0.260882 
C  0.844901 -1.32714     0.950697  1.20948    1.85219    -0.859609 
C  0.360052 -2.34461     1.89291  -1.69124    0.735567    0.680809 
C  0.828193 -2.55143     3.19402   0.0839722  0.161317   -0.48523  
C  0.154013 -3.36684     4.08088  -0.910502   0.135291   -1.16714  
C -1.064    -3.90123     3.6578    0.469478  -0.376235    0.108195 
N -1.76931  -4.69944     4.62615  -0.722837  -0.421432   -0.951636 
O -2.1641   -5.79685     4.27685   0.190525   0.218491   -0.0114976
O -1.98722  -4.1999      5.69547   0.141996   0.259475    0.861386 
C -1.55546  -3.73889     2.35733  -0.766098  -0.596612    0.811073 
C -0.849933 -2.96897     1.48683   1.21346    0.618748    0.124512 
C  0.446041  1.28957    -1.56117  -1.04183   -0.753947   -0.285072 
C  1.14641   1.99785    -2.50619   1.27509    0.416251    0.296367 
H  4.58055   4.65871    -3.56745   0.150781   0.0239913   0.0185389
H  4.97021   3.72904    -2.10487  -0.12295    0.146675    0.0105378
H  3.64391   4.97167    -2.12781   0.137247   0.0382464   0.408137 
H  4.17995   2.72159    -4.87483  -0.0124466 -0.257049    0.033417 
H  2.67258   1.82018    -4.60006  -0.122866  -0.239363    0.0717517
H  2.65499   3.53044    -5.14375  -0.0982419 -0.351346    0.111063 
H  3.77582   2.83797    -0.483642 -0.496992  -0.0771858  -0.516475 
H  2.52913   1.55949     1.03167   0.189354  -0.169912    0.438364 
H -0.171486  0.509433    1.30075  -0.427297  -0.466404    0.940619 
H  1.63411  -1.78503     0.375573  0.278727   0.0896734  -0.659394 
H  1.71062  -2.05726     3.54913   0.31608    0.187675   -0.124283 
H  0.496294 -3.52814     5.06985   0.211693  -0.0940148   0.601641 
H -2.55021  -4.13764     2.1095    0.656746   0.0598015   0.083155 
H -1.17612  -2.77333     0.486984 -0.282198  -0.0128844  -0.250807 
H -0.550083  0.910771   -1.836     0.52525   -0.00470246  0.125884 
H  0.7509    2.10566    -3.49955  -0.149352   0.116982   -0.0331719
36
Energy=-232.681050758 Properties=species:S:1:pos:R:3:forces:R:3
C  3.15098    5.30248  -1.72152   -0.315425    0.63373    0.272474 
N  2.70338    4.68636  -0.503808  -0.256607   -0.445967   0.197826 
C  2.18836    5.50914   0.565706  -0.462171   -0.95719    0.341817 
C  2.48467    3.32494  -0.481023   0.382254   -0.652195   0.614148 
C  2.31691    2.57328  -1.64589    0.105395   -0.123452  -0.911458 
C  2.0477     1.21257  -1.622      0.263595    0.884803  -0.0807435
C  1.98944    0.518108 -0.435467  -2.95003    -1.7156     0.360679 
C  1.09587   -0.758269 -0.459955   2.27734    -0.208221   1.28297  
C  0.477643  -1.38446   0.577511   0.00152687  1.73392   -0.483739 
C -0.0781483 -2.72559   0.801617   0.694447   -0.96934   -1.40983  
C -1.34304   -3.16869   0.40346    0.223464    0.255145   0.116823 
C -1.68397   -4.50583   0.445639   1.38639     0.24787    0.33796  
C -0.684357  -5.40854   0.811695  -0.531599   -0.128252   0.410267 
N -1.05067   -6.80076   0.801383   1.35354     0.120589  -0.0445525
O -0.246681  -7.59254   1.25841   -0.161259    0.0208056  0.10983  
O -2.0869    -7.10106   0.275552  -0.858828   -0.326342  -0.197078 
C  0.585527  -5.00505   1.24032   -0.0250675  -1.1079    -0.196748 
C  0.88288   -3.67846   1.23434   -0.732769    1.0412    -0.239806 
C  2.32593    1.20753   0.718882  -0.0501304  -0.0809477  1.28068  
C  2.55548    2.5612    0.730106  -0.162251    0.490374  -1.04193  
H  3.05078    6.37882  -1.58175   -0.037697    0.0622348 -0.233728 
H  2.56609    5.00775  -2.60178    0.257646    0.109986   0.155994 
H  4.21165    5.09981  -1.83537    0.16266    -0.227913  -0.417455 
H  2.44623    5.03041   1.51797    0.111596    0.349328  -0.0583633
H  2.59863    6.50146   0.531559   0.136248    0.284479  -0.0394669
H  1.08       5.54545   0.558684   0.281536    0.203466  -0.195552 
H  2.31575    3.01793  -2.65282    0.0953706  -0.050601   0.714673 
H  1.87589    0.719857 -2.55137   -0.234074   -0.25136   -0.408286 
H  1.35578   -1.29334  -1.35876   -0.455367   -0.383834  -0.199101 
H  0.229576  -0.794031  1.44535    0.370861    0.512132   0.36415  
H -2.07521   -2.4832    0.0253004 -0.0789566   0.384429  -0.0184654
H -2.63708   -4.85408   0.143098  -0.570511   -0.227445  -0.16029  
H  1.3437    -5.77187   1.45741   -0.515926    0.418739   0.0462032
H  1.84059   -3.29569   1.51833    0.364488   -0.0663992  0.0853675
H  2.4085     0.663908  1.67227   -0.223603    0.23609   -0.460178 
H  2.73596    3.06814   1.6603     0.153914   -0.0663715  0.104909 
36
Energy=-232.347361148 Properties=species:S:1:pos:R:3:forces:R:3
C  5.76806  -1.33404    3.48514  -0.436582  -0.949381   0.288787 
N  5.22619  -1.73309    2.21534  -0.804202   0.694319  -1.11529  
C  5.54264  -3.03148    1.66584   0.619087   0.806033  -0.962499 
C  4.18342  -1.0171     1.66597  -0.0116821  0.466771  -0.763341 
C  3.35954  -0.187617   2.42966  -0.214039   0.555244   0.783395 
C  2.28019   0.494149   1.88673   0.807629  -0.330648   0.480001 
C  2.00062   0.430378   0.54088  -3.50846   -1.07907   -0.585709 
C  0.507233  0.659767   0.157479  2.21871    1.21016   -1.07561  
C -0.147763  0.261261  -0.966274  1.22032   -0.732211  -1.21113  
C -1.25668   0.819935  -1.76067  -0.676581   0.714714   2.6575   
C -1.70155   0.62127   -3.07119   0.663748  -0.371676   0.47794  
C -2.86175   1.20864   -3.53473  -0.0264549  0.414844   1.53064  
C -3.62295   1.93189   -2.61517   0.37613    0.293008  -0.205801 
N -4.85974   2.49711   -3.08746  -0.677122  -0.770276   0.189358 
O -5.8801    1.90732   -2.78217   0.219447   0.202559   0.125071 
O -4.81187   3.4639    -3.79703   0.150825   0.565175  -0.330322 
C -3.20179   2.17479   -1.30263  -1.27852    0.162105  -0.0729676
C -2.03197   1.62403   -0.882526  0.111411  -0.200928  -0.903174 
C  2.90657  -0.243775  -0.262758  0.196338  -0.574168  -1.22756  
C  3.95845  -0.961104   0.251263 -0.016547   0.0232612  1.10004  
H  5.23484  -1.93193    4.22426   0.0272014  0.061337   0.751946 
H  5.6332   -0.273014   3.72976   0.197491  -0.397849  -0.470541 
H  6.80781  -1.64468    3.52351   0.249434   0.268239  -0.0177818
H  6.60434  -3.02331    1.3916    0.13073   -0.283886   0.16123  
H  5.34785  -3.83417    2.35282  -0.172973  -0.358072   0.38331  
H  5.00519  -3.19766    0.710156  0.0498053  0.0590656  0.818827 
H  3.46535  -0.0745161  3.51946   0.185911  -0.27536   -0.61831  
H  1.66445   1.06253    2.54538  -0.411124   0.161906   0.305916 
H  0.169876  1.5103     0.727122 -0.349608   0.100503   0.111751 
H  0.228239 -0.605317  -1.4868    0.737822  -0.253065  -0.0754826
H -1.16759  -0.0186764 -3.74523   0.360054  -0.173488  -0.0993429
H -3.21102   1.0626    -4.52364  -0.149692  -0.0888639 -0.610542 
H -3.87856   2.70231   -0.614402  0.434423  -0.136471  -0.428127 
H -1.65959   1.73895    0.113714 -0.266694   0.201333   0.191589 
H  2.78671  -0.218761  -1.35651  -0.0989413 -0.106612   0.555687 
H  4.58998  -1.53318   -0.403507  0.142708   0.121448  -0.139448 
36
Energy=-232.799519583 Properties=species:S:1:pos:R:3:forces:R:3
C  7.0328   -0.495758   0.603815  -0.0648978 -0.728334  -0.757774   
N  6.10737   0.227617  -0.224563  -0.546675   0.397739   0.103559   
C  6.59275   0.887535  -1.41441   -1.1169     0.60282    0.000189784
C  4.7496    0.066818  -0.044464  -0.626061   0.676236   0.296305   
C  4.20607  -1.04362    0.604806   0.135855  -0.670392   0.522044   
C  2.83831  -1.23022    0.742653   0.327694  -0.0402878 -0.231923   
C  1.94138  -0.289392   0.291142  -2.1583    -0.195866  -2.02842    
C  0.485047 -0.548004  -0.156865   0.181434   1.14793    2.6126     
C -0.446861  0.40276    0.122854   0.96754   -0.154648  -0.923252   
C -1.91077   0.416341   0.0960091 -0.536376  -1.32222    0.112256   
C -2.68155   0.225925  -1.05485    0.182228   0.0411838  0.193442   
C -4.04735   0.0375675 -0.983882   0.475841  -0.106487   1.32781    
C -4.61474  -0.0498777  0.28833   -0.24805    0.176602  -0.162667   
N -6.02657  -0.320581   0.358739   0.324787  -0.24557   -0.791331   
O -6.49283  -1.05069   -0.496676   0.0753282  0.0573312  0.0968662  
O -6.66359   0.224964   1.21725   -0.406504   0.257309   0.801641   
C -3.88375   0.159183   1.46352   -1.00534   -0.3987     0.166555   
C -2.5474    0.389307   1.36595    0.901279   0.275427  -1.05377    
C  2.46201   0.898688  -0.19718    0.263281   1.18145   -0.405479   
C  3.80834   1.09366   -0.383257   0.751753  -0.841055   0.142099   
H  6.95122  -1.5335     0.280496   0.368033  -0.591804   0.349816   
H  6.83319  -0.44809    1.68163   -0.0358479  0.322917  -0.388851   
H  8.03546  -0.166855   0.347771   0.0775446  0.14631    0.375389   
H  6.42758   1.96429   -1.28872    0.345551   0.161258  -0.130718   
H  7.63572   0.694288  -1.58486    0.265515  -0.131279  -0.0310534  
H  5.99467   0.612161  -2.30675    0.350042  -0.188718   0.364409   
H  4.81772  -1.87569    0.985833  -0.0944452  0.662629  -0.257562   
H  2.49961  -2.13127    1.20027   -0.244597  -0.489463   0.101129   
H  0.19758  -1.5653    -0.367053   0.0723418 -0.0309316 -0.036524   
H -0.100183  1.40655    0.311247   0.356661   0.120819   0.543335   
H -2.22717   0.191378  -2.02507    0.324047   0.119197  -0.176086   
H -4.64118  -0.111589  -1.8478    -0.391958  -0.087493  -0.508867   
H -4.38186   0.0167539  2.43386    0.235954   0.261361  -0.563643   
H -1.91714   0.527744   2.21917    0.0528084 -0.0119734  0.380749   
H  1.78196   1.72393   -0.457531   0.395656  -0.508774  -0.0651019  
H  4.16237   2.00067   -0.838042   0.0447779  0.13548    0.0228346  
36
Energy=-232.765011239 Properties=species:S:1:pos:R:3:forces:R:3
C  5.90555    1.7025    2.80588   0.0736138 -0.245336  -0.293596  
N  4.92732    0.715213  3.16821  -0.657497  -0.0132694  0.344787  
C  4.76938    0.36602   4.56045  -0.308334   0.833321   0.145792  
C  3.95614    0.319291  2.27274  -0.0612065 -0.718511  -0.397491  
C  3.63408    1.06623   1.13766  -0.0790166  0.682744  -0.578344  
C  2.62353    0.694037  0.263115  1.0432     0.608529   1.00121   
C  1.91946   -0.474474  0.443118 -0.856606   1.3167    -0.862561  
C  0.788361  -0.637472 -0.482637 -1.00325   -0.78309   -0.444028  
C -0.0871543  0.23673  -1.04822   1.96795    0.289447   0.504434  
C -1.18328    0.131162 -2.02065  -0.651026  -1.9287     0.246961  
C -1.05136    0.120227 -3.41252   0.228312   0.126765   0.508273  
C -2.1077    -0.220731 -4.23339  -0.60584   -0.128742   1.38509   
C -3.28503   -0.645792 -3.61588   0.217922   0.546052  -0.293011  
N -4.34246   -1.06685  -4.4969   -0.640496   0.726225   0.128676  
O -4.86515   -0.225737 -5.20508   0.449299  -0.195907   0.0991368 
O -4.68199   -2.21614  -4.4313   -0.192152  -0.808377   0.00858951
C -3.46627   -0.626309 -2.22811  -0.914809  -0.769651  -0.751883  
C -2.42598   -0.242048 -1.4417    1.2509     0.524261  -0.370426  
C  2.33959   -1.3165    1.46073  -0.538654  -1.08605    0.236333  
C  3.30749   -0.955787  2.36534   0.35015    1.24108    0.0693721 
H  6.81688    1.17515   2.52398   0.405722   0.0482099  0.0497127 
H  6.14651    2.41621   3.60361  -0.327683  -0.167958  -0.209446  
H  5.53444    2.1867    1.9076    0.387286   0.474245   0.263725  
H  3.70351    0.366474  4.81813   0.0479712 -0.234691  -0.0371638 
H  5.19618   -0.597715  4.76841   0.277164  -0.459643   0.306917  
H  5.21866    1.14041   5.21488   0.0464751 -0.457299  -0.43998   
H  4.10745    2.03093   0.899108 -0.210375  -0.574478   0.25018   
H  2.39931    1.34627  -0.549493 -0.15195    0.250119  -0.343599  
H  0.712116  -1.69744  -0.662555 -0.699714  -0.365165  -0.482185  
H  0.0475909  1.28695  -0.842886  0.31302    0.39486    0.450816  
H -0.114589   0.348486 -3.88085   0.355685   0.140059   0.0719593 
H -2.01908   -0.236556 -5.28844   0.0696323  0.0249023 -0.637912  
H -4.39816   -1.03077  -1.80627   0.460086   0.385961  -0.233752  
H -2.47774   -0.230449 -0.373264 -0.205148  -0.0772843  0.303995  
H  1.88362   -2.31272   1.56515   0.086128   0.513971  -0.0190442 
H  3.54663   -1.60781   3.1854    0.0732379 -0.113291   0.0184685 
36
Energy=-232.718976741 Properties=species:S:1:pos:R:3:forces:R:3
C  3.11349    5.05021    2.17684   -0.2534     -0.0456039  -0.302805 
N  3.79273    3.90636    1.6353     0.406326   -0.730076    0.507141 
C  5.21551    3.79564    1.86068    0.103312   -0.712083   -1.29684  
C  3.08925    2.79553    1.21938   -0.205447   -0.336913   -0.757368 
C  1.76981    2.55511    1.60839   -0.605132    0.00435152  0.30283  
C  1.07816    1.4134     1.23064    0.166178    0.0853823   0.0319343
C  1.647      0.478614   0.3963     0.903291   -1.04971    -0.261124 
C  1.2182    -0.899782   0.0470967 -3.10074     0.300064   -0.98187  
C  0.13736   -1.00363   -0.77245    1.04827     0.575615   -0.228237 
C -0.650972  -2.1076    -1.34081    0.417313   -1.5659      1.24078  
C -0.435012  -2.74818   -2.56468    0.00921124  0.477058    0.316308 
C -1.08063   -3.92567   -2.88505   -0.352038    0.139669    1.42912  
C -1.88525   -4.50118   -1.90043   -0.200369    0.133754   -0.175338 
N -2.5026    -5.76381   -2.21078    0.772986   -0.273385   -0.372547 
O -1.76579   -6.65831   -2.58383   -0.0817506   0.197603    0.0614464
O -3.69778   -5.84481   -2.13701   -0.752281   -0.0204985   0.308586 
C -2.14696   -3.88107   -0.673192  -0.439391   -1.12922    -0.129505 
C -1.53565   -2.69814   -0.398794   0.753234    0.705794   -0.770342 
C  2.88767    0.781979  -0.142      1.14087     0.0586659  -0.404584 
C  3.6117     1.88234    0.245584  -0.211484    0.78842     0.994895 
H  2.98145    5.76815    1.36738    0.0213966   0.396534   -0.0502898
H  3.64268    5.54498    3.00084   -0.137867   -0.39192    -0.145239 
H  2.12109    4.71153    2.45877    0.0613166   0.535309    0.450976 
H  5.72162    4.17132    0.963355   0.337521    0.245565    0.11958  
H  5.53816    4.35002    2.72251    0.0172251   0.169357    0.350333 
H  5.53016    2.73517    1.9395    -0.298613    0.476575    0.248472 
H  1.21609    3.21437    2.29425    0.414711   -0.367852   -0.410324 
H  0.0937167  1.27439    1.61478   -0.47029    -0.19475     0.214496 
H  1.65762   -1.77194    0.503121   0.218841    0.145356   -0.0139005
H -0.250021  -0.0975859 -1.21097    0.0955921   0.643443    0.157144 
H  0.262682  -2.35664   -3.27805    0.189361    0.320315   -0.0954319
H -0.922427  -4.42221   -3.80681    0.104595   -0.303189   -0.55742  
H -2.74249   -4.41838    0.0795371  0.179904    0.393824   -0.494821 
H -1.66155   -2.17959    0.52836   -0.123775   -0.0120785   0.349921 
H  3.32579    0.120576  -0.904814  -0.21073     0.240511    0.491232 
H  4.60301    2.03652   -0.139585   0.0818486   0.10001    -0.127207 
36
Energy=-232.889730065 Properties=species:S:1:pos:R:3:forces:R:3
C  1.33607   1.20497    5.77935   0.421892  -0.715862   0.618233  
N  2.24939   0.726851   4.77905  -0.154653  -0.404253  -1.38196   
C  3.3784   -0.0954376  5.14941   0.75188    1.16707   -0.391702  
C  1.87496   0.775403   3.45268   0.344375   0.456347  -0.724156  
C  0.542619  0.902711   3.05428  -0.879532   0.212846  -0.0052056 
C  0.160651  0.901857   1.72061   0.172932   0.167493   1.01971   
C  1.09394   0.832576   0.711803 -0.746891  -2.52902   -2.12425   
C  0.53885   0.237062  -0.612569  1.49254    1.99609    0.167548  
C  1.14742  -0.525726  -1.56043  -0.246276  -0.037359   1.4429    
C  0.762995 -0.811352  -2.93644  -0.332124   0.627793  -0.233812  
C -0.570068 -0.936789  -3.33898   0.0187135  0.092145  -0.0999724 
C -0.91212  -1.05321   -4.67141   1.34288    0.384919   0.287693  
C  0.118016 -0.945447  -5.60699  -0.350933  -0.556551  -0.242129  
N -0.272755 -1.02046   -6.99054   1.32252    0.383656   0.184014  
O  0.600465 -1.24927   -7.80744  -0.0599693 -0.126121   0.00558777
O -1.41703  -0.777304  -7.25883  -0.971255  -0.0279817 -0.283676  
C  1.46648  -0.844104  -5.24575  -0.126467   0.298184  -1.00927   
C  1.78281  -0.777851  -3.9252   -0.663589  -0.179016   1.21438   
C  2.42922   0.882851   1.07999   1.17922   -0.282256  -0.527665  
C  2.83577   0.842122   2.39083  -0.898642  -0.102296   0.719201  
H  1.51025   0.595201   6.66588  -0.243796  -0.0318367  0.23884   
H  0.280798  1.1135     5.49326   0.507086   0.182676   0.198034  
H  1.61348   2.22182    6.04036  -0.287242   0.372177  -0.0158833 
H  4.03001   0.5086     5.79207   0.0204247 -0.187745   0.2418    
H  3.0912   -0.995301   5.66122  -0.206464  -0.480496   0.215915  
H  3.99897  -0.333395   4.26167  -0.629709  -0.07925    0.513424  
H -0.296248  0.940342   3.76598   0.630048  -0.0328373 -0.331282  
H -0.880788  0.945707   1.49812  -0.489579  -0.125392  -0.153197  
H -0.318905  0.844201  -0.852061 -0.470681  -0.310155  -0.434131  
H  1.99297  -1.12325   -1.25831   0.550508   0.29093    0.134414  
H -1.3679   -0.916188  -2.62342  -0.0428814 -0.0972568  0.380168  
H -1.91812  -1.14478   -4.98893  -0.594952  -0.0945045 -0.227622  
H  2.22063  -0.703354  -6.03405  -0.437681  -0.274444   0.43239   
H  2.78678  -0.668991  -3.57227   0.384526   0.0435203 -0.0838807 
H  3.20537   0.950293   0.302603 -0.423452  -0.202929   0.317395  
H  3.88324   0.803835   2.62785   0.117229   0.201715  -0.0618497 
36
Energy=-232.940134588 Properties=species:S:1:pos:R:3:forces:R:3
C  6.57636    0.317575   2.1849    -0.690569   -0.480384    0.508006  
N  5.96135   -0.4919     1.16864   -0.322711   -0.170576   -0.575989  
C  6.6664    -1.63915    0.644437   0.989805    1.09194    -0.736115  
C  4.61646   -0.380597   0.884565  -0.532479    0.467206   -0.777998  
C  3.70518    0.181515   1.78103   -0.280219    0.235381    0.527984  
C  2.34501    0.248799   1.51645    0.117043   -0.146563   -0.0327831 
C  1.8294    -0.188503   0.317932  -0.482366   -1.19104    -0.803342  
C  0.426802  -0.485988  -0.101017  -1.16449     2.78184     0.379589  
C -0.308476   0.587546  -0.497928   0.892903   -0.88196    -0.415134  
C -1.69441    0.718699  -0.941464  -0.860663   -0.714251    0.650477  
C -2.2657    -0.0781078 -1.93824    0.0970717   0.0940037   0.168705  
C -3.62243   -0.0513585 -2.19222    0.268263    0.699201    1.19011   
C -4.4143     0.732004  -1.35116   -0.184212    0.00667966 -0.338518  
N -5.83599    0.69539   -1.57225    0.482401   -0.556367   -0.492702  
O -6.28417   -0.281295  -2.14444    0.0142732   0.0810114   0.127992  
O -6.48284    1.64557   -1.22699   -0.540197    0.656881    0.435985  
C -3.88025    1.56222   -0.35885   -1.0691     -0.137851    0.123339  
C -2.53566    1.55384   -0.158115   1.10519    -0.521015   -0.696273  
C  2.73462   -0.586754  -0.653161   0.672796   -0.471073   -0.909464  
C  4.08013   -0.702619  -0.405322   0.544202    0.0452546   1.15031   
H  5.75316    0.723713   2.77268    0.465127    0.306711    0.127435  
H  7.1955     1.14991    1.82758   -0.00769938 -0.375134   -0.210759  
H  7.11998   -0.360543   2.83581    0.486069    0.226452    0.219523  
H  7.70307   -1.59496    0.999188  -0.222694   -0.132179    0.0695258 
H  6.22147   -2.57481    0.92864   -0.298525   -0.410047    0.111251  
H  6.74195   -1.56311   -0.459339  -0.139176   -0.245402    0.376226  
H  3.99078    0.542075   2.78106   -0.0833729  -0.260877   -0.623045  
H  1.70631    0.640337   2.27459   -0.408417    0.0956669   0.360035  
H -0.0290516 -1.45256    0.0391792  0.24107    -0.0732247   0.00718318
H  0.20532    1.52589   -0.635078   0.303908    0.240473    0.394001  
H -1.66779   -0.755831  -2.51459    0.374525   -0.0382295  -0.106913  
H -4.06733   -0.652885  -2.94153   -0.305307   -0.337724   -0.456643  
H -4.56602    2.10726    0.30644    0.382961   -0.181571   -0.509422  
H -2.05709    2.13695    0.600382  -0.0265462   0.235364    0.302843  
H  2.37504   -0.830312  -1.66443    0.117619    0.0079945   0.56872   
H  4.73506   -1.09034   -1.16399    0.0635136   0.0534065  -0.114144  
36
Energy=-233.247982362 Properties=species:S:1:pos:R:3:forces:R:3
C  6.98658   0.295958   1.00038    0.207782     0.480316   -0.16089   
N  6.00595   1.05101    0.272018  -0.787193    -0.0193664  -0.331063  
C  6.43204   2.02503   -0.705187  -0.0907756   -0.765903   -0.663135  
C  4.68786   0.645667   0.284275  -0.725039     0.448318    0.293518  
C  4.30323  -0.641768   0.664572   0.178907    -0.774438    0.386193  
C  2.98267  -1.06542    0.629822   0.406382     0.0275701  -0.206653  
C  1.96829  -0.208368   0.269252  -2.05137     -0.185482   -2.23708   
C  0.607922 -0.588643  -0.352549   0.45036      0.399202    2.79823   
C -0.488382  0.10462    0.0575121  0.417348    -0.0309973  -0.944508  
C -1.8948   -0.201158  -0.146595   0.000903282 -0.262712    0.121293  
C -2.33541  -1.0645    -1.15424   -0.162325    -0.11069     0.0246095 
C -3.66163  -1.43399   -1.25705    0.44106      0.606973    1.22407   
C -4.5284   -0.986933  -0.258583  -0.388359     0.123137   -0.557061  
N -5.89417  -1.42991   -0.363178   0.230395     0.76843     1.13559   
O -6.75059  -0.737999   0.156443   0.0128077    0.0394586  -0.100082  
O -6.09392  -2.49032   -0.888611  -0.237435    -0.76399    -0.655229  
C -4.13344  -0.102858   0.752134  -0.924763    -0.478052    0.281915  
C -2.83122   0.284005   0.805528   1.07737     -0.156209   -0.780753  
C  2.30604   1.1192     0.0582147  0.0714782    1.32246    -0.14025   
C  3.60735   1.55698    0.0451591  0.841349    -0.721369    0.104895  
H  7.84529   0.94851    1.15814    0.145101    -0.0335036  -0.0566876 
H  7.32396  -0.605595   0.47389   -0.0800835   -0.0193141   0.151399  
H  6.57447   0.0795519  1.98139    0.0214982   -0.372001    0.0466252 
H  5.61657   2.19889   -1.41742    0.123879     0.0943841   0.236175  
H  6.70901   2.94922   -0.232597   0.259813     0.504657    0.159287  
H  7.26804   1.6371    -1.32197   -0.135541     0.140966    0.453661  
H  5.02317  -1.42488    0.947527  -0.175229     0.680688   -0.167626  
H  2.77579  -2.08042    0.880836  -0.162658    -0.523676   -0.00709855
H  0.513285 -1.55458   -0.821294   0.149676    -0.016535    0.0107626 
H -0.33208   1.07235    0.507344   0.0799282   -0.0864146   0.508747  
H -1.64783  -1.48798   -1.85913    0.306338     0.120655   -0.186053  
H -4.00673  -2.09009   -2.01314   -0.253285    -0.372366   -0.465282  
H -4.85344   0.161825   1.5405     0.342513    -0.00856439 -0.58025   
H -2.44762   0.932215   1.56516   -0.0748143    0.210933    0.327439  
H  1.51193   1.86135   -0.114694   0.479686    -0.424369   -0.118842  
H  3.82806   2.57961   -0.200487   0.00430506   0.157805    0.0941329 
36
Energy=-233.79026296 Properties=species:S:1:pos:R:3:forces:R:3
C  0.114533  5.41214  -1.59271    0.178451   -0.205973   0.299438 
N  0.878418  4.90953  -0.472341   0.00182357  0.729578  -0.139218 
C  1.36003   5.84681   0.516321  -0.809821    0.0507892  0.0796587
C  0.985019  3.56513  -0.257479  -0.0107469  -0.829155   0.452748 
C  1.39968   2.68307  -1.26799   -0.112768   -0.248488   0.321414 
C  1.46867   1.31678  -1.0704    -0.0310206   0.558622   0.379645 
C  1.10353   0.739749  0.157853   0.574752   -0.323029  -0.77454  
C  1.19658  -0.676679  0.448394  -0.397004    1.13481    0.0680581
C  1.4068   -1.68873  -0.394949   0.191434    0.202278  -0.342608 
C  1.49744  -3.06398  -0.0156324 -0.158411   -0.205836   0.576519 
C  1.63634  -3.52783   1.31868    0.0742093   0.272966  -0.713039 
C  1.69462  -4.87062   1.58058    0.0315187   0.19      -0.141262 
C  1.62605  -5.79326   0.543553  -0.109835    0.198714  -0.0971604
N  1.71138  -7.18621   0.818345   0.21664     0.460827   0.241431 
O  1.97042  -7.52188   1.95568   -0.032483   -0.16571    0.22221  
O  1.54934  -7.94104  -0.107512  -0.130929   -0.661888  -0.473198 
C  1.46741  -5.35195  -0.759786  -0.116864    0.0381729 -0.715301 
C  1.3949   -4.00194  -1.03604   -0.00944837 -0.55361   -0.278202 
C  0.754189  1.62911   1.16282   -0.349733   -0.238782   0.802137 
C  0.708395  2.97865   0.99643   -0.143914    0.755861  -0.488662 
H -0.749671  5.94458  -1.19888   -0.204536    0.192001  -0.0537057
H -0.230756  4.55794  -2.1552    -0.170763   -0.159499  -0.238153 
H  0.652053  6.07616  -2.271      0.284993    0.0460643  0.162671 
H  0.651082  6.65655   0.797843   0.117061   -0.558697  -0.366513 
H  1.61629   5.30091   1.40225    0.0652678  -0.21891    0.543971 
H  2.2656    6.29927   0.171376   0.641473    0.54458   -0.415858 
H  1.74093   3.09108  -2.19406   -0.0135655   0.162493  -0.44397  
H  1.89886   0.729649 -1.84939   -0.00326024 -0.390904  -0.33434  
H  0.977826 -0.85946   1.47594    0.0625979  -0.38116    0.582646 
H  1.50667  -1.4888   -1.45694    0.0411444  -0.0125237  0.109207 
H  1.74556  -2.82329   2.1224    -0.0667876   0.0972997  0.0780097
H  1.79883  -5.23466   2.5744     0.0804451  -0.170926   0.559587 
H  1.39494  -6.05938  -1.57821    0.0288571  -0.0551169  0.214543 
H  1.23753  -3.66708  -2.06047    0.120572   -0.121806   0.285735 
H  0.459853  1.25862   2.13609    0.0669094  -0.204123   0.017274 
H  0.365499  3.59196   1.81584    0.0937403   0.0710846  0.018828 
36
Energy=-232.939468556 Properties=species:S:1:pos:R:3:forces:R:3
C  4.92069  -0.989354   4.36815   0.413462   0.772265   -0.433556 
N  5.0502   -0.873306   2.93173   0.140645   0.293164   -0.232274 
C  6.30692  -1.15764    2.27662  -0.195501  -0.213186   -0.0209309
C  3.93142  -0.7001     2.16799  -1.15867   -0.0782009  -0.829627 
C  3.01688   0.335792   2.41631  -0.0340336 -0.471319   -0.228037 
C  1.86087   0.491244   1.67469   0.458008  -0.334805   -0.520451 
C  1.53425  -0.402115   0.640216  1.21222    1.82823    -0.156768 
C  0.489459 -0.178221  -0.362847 -0.840757  -0.181792    0.733891 
C  0.11181   0.86217   -1.10759   1.82922   -0.106087    0.567477 
C -0.994806  0.952905  -2.01606  -1.2206    -0.947632   -0.568235 
C -1.24802   0.0772925 -3.10418   0.467069   0.65004     0.870741 
C -2.41204   0.181126  -3.81787  -0.0996194  0.383335   -0.0911947
C -3.35427   1.14868   -3.4901    0.442619   0.14351     0.412275 
N -4.54476   1.28509   -4.25664  -0.422664  -0.310218    0.296946 
O -5.58766   1.41473   -3.6493   -0.0160666  0.234283    0.0280723
O -4.44449   1.21939   -5.45617   0.0480632 -0.0378919  -0.551091 
C -3.12735   1.99307   -2.4158   -0.2618     0.384582    0.303545 
C -1.96404   1.8908    -1.68072  -0.183645   0.249282   -0.0468047
C  2.47654  -1.38269    0.369073 -0.468567  -0.702382   -0.519239 
C  3.63363  -1.534      1.06858   0.577956   0.00115958  1.0519   
H  4.31174  -0.152872   4.70715  -0.0570363 -0.0505698   0.252464 
H  5.91709  -0.877924   4.7682    0.274437   0.0355368   0.381206 
H  4.4931   -1.91232    4.76214  -0.0861035 -0.243574   -0.404723 
H  6.40728  -0.846525   1.21328  -0.623769   0.0014558   0.827769 
H  7.08162  -0.6791     2.84177   0.591956   0.492188    0.259333 
H  6.4975   -2.20821    2.33776   0.359256  -1.04867    -0.224891 
H  3.2616    1.06735    3.15486  -0.0223902  0.21701     0.420691 
H  1.27781   1.36587    1.85273  -0.509198   0.261913    0.0664173
H -0.140171 -1.03273   -0.260344 -0.786205  -0.663109   -0.849685 
H  0.707723  1.76916   -1.10182   0.169825   0.0388725   0.220574 
H -0.503301 -0.637882  -3.40115   0.097544  -0.174428    0.130257 
H -2.61703  -0.466789  -4.63595  -0.0491165 -0.368627   -0.475036 
H -3.86013   2.74175   -2.13646  -0.026205  -0.135887   -0.147226 
H -1.81045   2.53802   -0.818237 -0.0173341 -0.149451   -0.292935 
H  2.29418  -2.10794   -0.413168 -0.159442   0.129282   -0.202026 
H  4.28102  -2.36382    0.828965  0.156438   0.101723   -0.0288262
36
Energy=-232.394385793 Properties=species:S:1:pos:R:3:forces:R:3
C  6.28455   0.198386  -2.7644    -0.130559   -0.658028    0.404882 
N  5.92205   0.2267    -1.36407    0.569341    0.413507   -0.157423 
C  6.8635    0.751057  -0.401304  -0.470923    0.64649    -0.291926 
C  4.63321  -0.0200821 -0.985988  -1.27036     0.214242    0.479356 
C  3.95427  -1.18379   -1.38088   -0.156859    0.474236    0.389484 
C  2.63627  -1.41986   -1.03782   -0.585036    0.31472     0.75665  
C  1.90127  -0.486459  -0.287187  -0.00160447  2.11734     0.551559 
C  0.535465 -0.368599   0.3027    -0.228671   -2.40535    -0.713256 
C -0.461914  0.51549    0.36009    1.06476     1.76841    -1.72032  
C -1.86739   0.430793   0.704212  -0.334878   -1.72181     0.757542 
C -3.03043   0.583792  -0.0950109  1.35819     0.333231    0.38267  
C -4.26128   0.253966   0.406295   0.147398    0.00857392  0.266757 
C -4.38649  -0.226677   1.70426    0.462276    0.169122    0.0593257
N -5.67355  -0.525999   2.23089    0.305065   -0.288846    0.341983 
O -5.81436  -0.49298    3.43604   -0.0214719   0.0519636   0.069614 
O -6.52946  -0.837209   1.44107   -0.642501   -0.0226519  -0.391848 
C -3.25554  -0.40142    2.48465    0.16112    -0.00853712  0.701989 
C -2.00803  -0.0845504  1.98724   -0.636259   -0.362335    0.560266 
C  2.6037    0.628287   0.145131   0.407688    0.89243     0.0119759
C  3.90899   0.864206  -0.157553   1.11326     0.00519561 -0.553561 
H  5.47267  -0.27916   -3.31051    0.041293    0.0781662  -0.064794 
H  7.16186  -0.427196  -2.82958    0.503579   -0.25135    -0.413902 
H  6.50775   1.15443   -3.23989   -0.118459    0.28568     0.341696 
H  6.80808   1.84546   -0.209576  -0.084623   -0.381684   -0.256572 
H  6.72139   0.238815   0.529273  -0.256461   -0.199403    0.626178 
H  7.85625   0.517088  -0.722952   0.65857    -0.043095   -0.388792 
H  4.49848  -1.94127   -1.90104    0.115651   -0.25295    -0.359275 
H  2.22978  -2.37507   -1.28063   -0.448048   -0.360516   -0.284939 
H  0.411701 -1.35606    0.685751  -1.28657    -0.927393    0.359937 
H -0.279548  1.54746    0.0780322  0.525007    0.156706   -0.724528 
H -2.95225   1.00587   -1.0799     0.110786   -0.0528747  -0.21333  
H -5.14246   0.362866  -0.179143  -0.448042    0.0922671  -0.366396 
H -3.33442  -0.791597   3.49315   -0.198849    0.0315334  -0.11342  
H -1.12256  -0.256424   2.59778   -0.312594    0.0733157  -0.175161 
H  2.10393   1.39156    0.727185  -0.0989323  -0.113738    0.0351488
H  4.35934   1.78907    0.169492   0.187722   -0.0765732   0.0924303
36
Energy=-232.562839809 Properties=species:S:1:pos:R:3:forces:R:3
C  6.73469   1.38003     1.37832   -0.365359   -0.02234   -0.205813  
N  5.79569   1.73936     0.338826   0.875589    0.598258   0.143793  
C  6.2567    2.56942    -0.750384   0.502511   -0.628744  -0.103593  
C  4.55959   1.16077     0.291253  -0.937036   -0.530491  -0.328026  
C  3.70657   1.1408      1.40618    0.106699   -0.297236  -0.413874  
C  2.47209   0.519661    1.37806   -0.0607191   0.097244  -0.763398  
C  2.01796  -0.145061    0.226185  -0.345826    2.37461   -0.00574765
C  0.637111 -0.579788   -0.0419918 -0.266172   -1.02697    1.1862    
C -0.564492 -0.00469743 -0.113336  -0.0465572   2.93247   -0.118476  
C -1.94112  -0.466932   -0.226106   0.645249   -1.89796   -0.471353  
C -3.10422   0.0466783  -0.85717    1.33992     0.207609   0.669267  
C -4.23763  -0.716898   -0.943254   0.102825   -0.0993398  0.353696  
C -4.26443  -1.99906    -0.407781   0.425642    0.0874693  0.178682  
N -5.45573  -2.77473    -0.45921    0.334388   -0.325782  -0.354407  
O -5.33887  -3.98271    -0.438301  -0.0512213  -0.123388   0.179023  
O -6.49939  -2.18082    -0.565421  -0.62644     0.260611  -0.0102117 
C -3.12782  -2.51835     0.189765   0.294126   -0.575411   0.356247  
C -1.97536  -1.76391     0.272079  -0.91996    -1.00398    0.113245  
C  2.84565  -0.0644177  -0.883495  -0.123862   -0.658684  -0.643463  
C  4.05077   0.567053   -0.884058   1.00384     0.165736   0.570769  
H  7.46099   0.688068    0.955102   0.325455   -0.150556   0.0355202 
H  6.17663   0.869416    2.14846   -0.00159099 -0.193166   0.292225  
H  7.27276   2.21075     1.8369    -0.165401    0.237896  -0.22145   
H  7.32657   2.44678    -1.02945   -0.580605   -0.220023   0.416369  
H  5.65737   2.35528    -1.61265   -0.18369    -0.106341  -0.584657  
H  6.08731   3.59919    -0.516649   0.0635659   0.911548   0.309048  
H  3.99308   1.68605     2.27861    0.177398    0.0617887  0.444771  
H  1.84001   0.645975    2.22726   -0.377135   -0.188384   0.384021  
H  0.731192 -1.63967     0.0281248 -0.603556   -1.1131    -0.62325   
H -0.644649  1.07633    -0.0610851  0.804708    0.511239  -0.136435  
H -3.11274   1.05583    -1.2257     0.118577    0.141254  -0.202871  
H -5.11746  -0.347045   -1.41248   -0.45333     0.268042  -0.252434  
H -3.12705  -3.52318     0.596985  -0.211946    0.0676814 -0.0898555 
H -1.07785  -2.19378     0.714851  -0.505309    0.115315  -0.0590655 
H  2.56309  -0.552896   -1.80691   -0.284445    0.0182644 -0.00928751
H  4.65783   0.527401   -1.77572   -0.010331    0.104862  -0.0352051 
36
Energy=-232.913350129 Properties=species:S:1:pos:R:3:forces:R:3
C  4.57854    0.504804  -4.56765  -0.361633  -0.386804    0.0792791
N  3.42232   -0.341213  -4.37073  -0.400585  -0.124734   -0.220545 
C  3.14697   -1.41642   -5.29658   0.103563  -0.159173    0.298652 
C  2.68803   -0.252668  -3.22272  -0.56752   -0.0603378   1.02597  
C  2.18972    0.973216  -2.75366  -0.12284   -0.515528    0.158226 
C  1.48257    1.07662   -1.57053  -0.021744  -0.628772    0.240333 
C  1.24496   -0.0493744 -0.763944  0.805801   0.282886   -0.195161 
C  0.586723  -0.139392   0.536299 -0.478764   0.662087    0.403607 
C  0.871585   0.471139   1.68772   1.57491    1.91906    -0.406916 
C  0.183142   0.630225   2.95523  -1.5588    -1.04696    -0.126731 
C -0.263383   1.78723    3.64574   0.937193  -0.72065    -0.826354 
C -1.07768    1.66722    4.74008   0.212788  -0.277005    0.0571433
C -1.46966    0.412493   5.19109   0.306283  -0.195982   -0.315515 
N -2.27945    0.288716   6.35402  -0.330614  -0.258009   -0.424886 
O -2.85595   -0.765378   6.52678   0.0301586 -0.128983    0.168976 
O -2.37462    1.25605    7.06708  -0.0680335  0.45657     0.528005 
C -1.05831   -0.721864   4.51091   0.0207879 -0.7109      0.0190689
C -0.247722  -0.614198   3.39941  -0.614213  -0.406486    0.687323 
C  1.69134   -1.26046   -1.27087  -0.0983285 -0.674107    0.273588 
C  2.36345   -1.38659   -2.44706   0.658753   0.335809   -0.842866 
H  5.4697    -0.113669  -4.47407   0.347987  -0.0317831  -0.0665317
H  4.57858    1.23609   -3.77362   0.0934022  0.204275    0.172995 
H  4.62072    1.03262   -5.52136  -0.28311   -0.140641   -0.151313 
H  2.4308    -2.19925   -4.96218   0.477494   0.876089    0.131865 
H  2.77378   -0.984282  -6.20353  -0.476656   0.247306   -0.734738 
H  4.07012   -1.89313   -5.55015   0.746637  -0.628938   -0.165309 
H  2.29997    1.83883   -3.36935   0.160541   0.390838   -0.159484 
H  1.04355    2.021     -1.34246  -0.0854313  0.437268    0.410302 
H -0.263606  -0.777471   0.453109 -0.799672  -0.285225    0.293784 
H  1.8043     1.01682    1.78797   0.289604   0.404321   -0.773321 
H  0.0774516  2.75902    3.3396   -0.0333509  0.147115   -0.214085 
H -1.42081    2.52385    5.26878  -0.147779   0.503616    0.254882 
H -1.36942   -1.70708    4.83968  -0.0671723  0.181523    0.135633 
H  0.0431341 -1.51048    2.85311  -0.0657113  0.286382    0.255598 
H  1.54543   -2.17146   -0.705244 -0.139652   0.0531379   0.152846 
H  2.72857   -2.36069   -2.73509  -0.0442887 -0.00726499 -0.124316 
36
Energy=-232.420442953 Properties=species:S:1:pos:R:3:forces:R:3
C  0.698975  -3.92002   4.34716    -0.405833  -0.628591  -0.70879  
N -0.175228  -3.23382   3.42061    -0.418472  -0.3231     0.263708 
C -1.60906   -3.27581   3.59838     0.285738  -0.163551   0.302195 
C  0.364036  -2.38896   2.49305     0.372932   1.00525   -0.872424 
C  1.38125   -2.80071   1.61735    -0.15542    0.581538   0.232611 
C  1.96142   -1.93921   0.705336   -0.304068   0.746918  -0.203051 
C  1.56971   -0.591936  0.625871   -2.68805    0.141048  -1.03129  
C  1.76018    0.463584 -0.415124    2.21886   -1.22541    0.0359749
C  1.10154    1.20072  -1.31095    -1.24329   -0.863508   1.93657  
C  1.59948    2.21208  -2.20161     1.55547    0.652637  -0.342762 
C  2.18605    3.44899  -1.82636    -0.639201  -0.97948   -0.0495596
C  2.76351    4.25445  -2.77127    -0.223232  -0.0224085 -0.219932 
C  2.77521    3.87401  -4.10788    -0.293726  -0.371947   0.154927 
N  3.33643    4.73226  -5.09375     0.362544  -0.462752  -0.0562633
O  3.66356    4.23348  -6.15088    -0.0971173  0.046773  -0.183867 
O  3.49119    5.89012  -4.79604     0.0584886  0.672434   0.0324191
C  2.22599    2.65852  -4.48145    -0.176583  -0.389805  -0.446657 
C  1.65198    1.8319   -3.53736    -0.0246058  0.0517574 -0.387587 
C  0.52351   -0.217225  1.45534    -0.590865   0.430256   0.661091 
C -0.0798394 -1.05782   2.33875     0.137557  -0.738358   0.882073 
H  1.37369   -4.53651   3.75542     0.27578   -0.200206   0.213372 
H  0.0658217 -4.56572   4.93661     0.019386  -0.313798   0.269488 
H  1.29369   -3.30795   5.02657    -0.149986   0.451804  -0.180794 
H -2.1675    -4.02974   3.00066     0.674326   0.208066   0.0620096
H -1.79105   -3.46789   4.63691    -0.35624   -0.268473   0.646976 
H -2.02532   -2.3119    3.39506    -0.382587   0.523885  -0.319186 
H  1.66225   -3.831     1.60896     0.275674  -0.343723   0.068004 
H  2.64564   -2.35704   0.00256414  0.475859  -0.0241894 -0.347082 
H  2.82632    0.450534 -0.397528    1.22665    1.15053   -0.835008 
H  0.0234177  1.10715  -1.39261    -0.199822  -0.229046   0.141059 
H  2.13433    3.77878  -0.805164    0.0905569 -0.107774   0.202814 
H  3.207      5.18423  -2.5069      0.219071   0.522637   0.185613 
H  2.24245    2.33931  -5.51748     0.0884125  0.189577   0.0682642
H  1.25223    0.864073 -3.83714     0.0728772  0.30524    0.0882831
H  0.167673   0.804784  1.45074     0.0416058  0.040641  -0.242628 
H -0.845716  -0.664799  2.98999    -0.102684  -0.0648725 -0.0205627
36
Energy=-232.416045074 Properties=species:S:1:pos:R:3:forces:R:3
C  7.0705    0.184445  -0.556311  -0.374053   0.281015    0.0920481
N  6.02252   0.977017   0.0477743  0.925042  -0.232843    0.943833 
C  6.35135   2.27325    0.595732   0.415494  -0.158062   -0.35539  
C  4.71928   0.578187  -0.0386315 -1.18554   -0.142399   -0.0941743
C  4.31257  -0.713118   0.333164  -0.185253   0.39604    -0.401403 
C  3.00307  -1.13751    0.208043  -0.58829    0.563352   -0.152296 
C  2.01206  -0.293651  -0.321769  -0.105434   1.72345     2.17976  
C  0.525442 -0.370459  -0.262086   0.127812  -2.12957    -0.317452 
C -0.516891  0.0982924  0.426016   2.04294    1.64153     0.054265 
C -1.93378  -0.140677   0.301165  -0.944892  -1.09945    -1.28118  
C -2.8612    0.506959  -0.556322   1.06458   -0.177979    0.863075 
C -4.13612   0.0242401 -0.685361  -0.111842  -0.25257     0.217783 
C -4.5383   -1.09948    0.0266065  0.634802   0.00826783  0.134451 
N -5.87003  -1.58658   -0.0846088 -0.237191   0.163446   -0.487383 
O -6.35885  -1.6258    -1.19494   -0.0325318  0.0494142  -0.0505145
O -6.43582  -1.89755    0.933438  -0.165882  -0.302138    0.429465 
C -3.63446  -1.75241    0.848422  -0.110347  -0.300067    0.549627 
C -2.34314  -1.28352    0.977807  -0.303534  -0.266297    0.116574 
C  2.41782   0.996612  -0.627622  -0.0632883  0.693585   -0.42636  
C  3.6954    1.44187   -0.48413    1.26556   -0.0961931  -0.230178 
H  7.51419   0.770119  -1.35978    0.247782   0.0411718  -0.200084 
H  6.60601  -0.692313  -0.98153   -0.0224571 -0.265135   -0.174792 
H  7.86527  -0.139649   0.116917  -0.0589781  0.15668     0.280441 
H  7.27946   2.32672    1.2067    -0.504685  -0.530304   -0.426002 
H  6.45131   2.95138   -0.228103   0.414623   0.857411   -0.569267 
H  5.53913   2.63917    1.18747   -0.506879   0.0110629   0.51524  
H  5.0258   -1.36056    0.794291   0.309587  -0.350862    0.0210667
H  2.75532  -2.09081    0.616038  -0.269731  -0.514838    0.0287642
H  0.407338 -1.17835   -0.948012  -1.46582   -0.64355    -0.80804  
H -0.355771  0.835733   1.20576    0.441047   0.251029    0.0994979
H -2.57843   1.40775   -1.06904    0.162514   0.0522141  -0.156736 
H -4.84319   0.497758  -1.32325   -0.350932   0.307982   -0.373662 
H -3.92746  -2.64035    1.39728   -0.127643   0.100607   -0.122193 
H -1.63155  -1.82326    1.60125   -0.217796   0.176516   -0.185754 
H  1.71033   1.70348   -1.04107   -0.217305  -0.0787592   0.1348   
H  3.93567   2.44394   -0.805494   0.0985276  0.0662488   0.152176 
36
Energy=-232.583136638 Properties=species:S:1:pos:R:3:forces:R:3
C  4.08495  -5.07788    0.441294    0.901946   0.231967    0.193759 
N  4.3709   -3.73306   -0.00908899 -0.21037   -0.0258156  -0.0367337
C  5.58721  -3.45307   -0.737193   -0.584383  -0.571629   -0.439536 
C  3.391    -2.78603    0.0796433  -0.842337   0.97964    -0.302236 
C  2.71308  -2.53058    1.28226    -0.116982   0.0282068  -0.576564 
C  1.6911   -1.604      1.36921    -0.170467   0.525032   -0.612563 
C  1.26545  -0.882015   0.241175    2.0699     1.67876    -0.631644 
C  0.453107  0.361718   0.105187   -0.888745  -1.74051     1.93122  
C  0.566135  1.66957   -0.132348    1.0965    -1.25241     0.363425 
C -0.508713  2.60798   -0.016891   -0.856855   0.168468    0.0330762
C -1.7655    2.36636    0.597058    0.950778  -0.071904   -0.614668 
C -2.73163   3.33677    0.598149    0.0435677  0.318135   -0.183378 
C -2.49565   4.56508   -0.0076298   0.822348  -0.459351   -0.122644 
N -3.50854   5.56323   -0.0401703  -0.494205   0.476357    0.537757 
O -3.51617   6.37665    0.860724    0.0874232 -0.0219173  -0.126667 
O -4.31354   5.51333   -0.936123   -0.180553  -0.00533889 -0.327458 
C -1.26462   4.81938   -0.589447    0.183221   0.441137   -0.175398 
C -0.278151  3.85451   -0.58656     0.0046471  0.369263    0.0587269
C  1.9847   -1.10251   -0.923743    0.230306  -0.100478   -0.87668  
C  3.01235  -1.9887    -1.02201     0.407611  -1.08685     0.122141 
H  4.79597  -5.29738    1.2361      0.0780898 -0.43788     0.274249 
H  4.27814  -5.73926   -0.389684    0.0361966 -0.506082   -0.296752 
H  3.07815  -5.27583    0.811577    0.0878467  0.582162   -0.183464 
H  5.74321  -4.04809   -1.6641     -0.306195   0.0920943   0.425042 
H  5.5951   -2.41389   -0.999133   -0.109597   0.518801   -0.215061 
H  6.42874  -3.60609   -0.0951909   0.677745  -0.358925    0.502424 
H  3.04913  -3.01709    2.17158    -0.0129363 -0.320946    0.328837 
H  1.30507  -1.38916    2.33949    -0.405653   0.130215    0.396277 
H -0.467851 -0.0528618  0.447361   -1.57796    0.662962    0.0872769
H  1.54008   2.08993   -0.3615     -0.0727696 -0.0686419  -0.198424 
H -1.97888   1.40204    1.01992     0.0448877 -0.0701838   0.143791 
H -3.6785    3.17178    1.05342    -0.508597  -0.191682    0.271337 
H -1.05866   5.7786    -1.05097    -0.142826  -0.0622896   0.0629766
H  0.696975  4.07652   -1.01807    -0.338169  -0.061593    0.0442741
H  1.71443  -0.583242  -1.83394    -0.0784073  0.217183    0.110175 
H  3.47628  -2.1418    -1.98455     0.174992  -0.00594425  0.0331049
36
Energy=-232.146887037 Properties=species:S:1:pos:R:3:forces:R:3
C  6.68687    0.331538   -1.56992     0.415352   -0.891093    0.184342 
N  6.09124   -0.328966   -0.428657   -0.238162   -0.247687    0.0850366
C  6.88865   -0.726752    0.709471   -0.0430114   0.148341   -0.146245 
C  4.73029   -0.400224   -0.340957   -1.41569     0.0265172   0.358145 
C  3.94624   -0.922174   -1.38209    -0.059915    0.166845    0.606304 
C  2.56597   -0.957909   -1.31797    -0.517114    0.116366    0.763948 
C  1.87577   -0.449345   -0.204468    0.632847    1.16264     0.237248 
C  0.450692  -0.291995    0.153401   -0.717955   -0.896004   -1.18342  
C -0.432807   0.702202    0.0500932   0.959316    2.80158    -0.76345  
C -1.8767     0.844877    0.194288   -0.259257   -1.96603     0.410215 
C -2.8405     1.7747     -0.276185    1.68782    -0.40469     0.409155 
C -4.1766     1.53611    -0.0945103  -0.0483841  -0.354506    0.364935 
C -4.60342    0.385923    0.558399    0.876002    0.208678   -0.0572421
N -5.99297    0.166304    0.768485   -0.585429   -0.113575    0.502042 
O -6.52241    0.719888    1.71005     0.151716    0.0659749  -0.192471 
O -6.54453   -0.590749    0.00960845 -0.252204   -0.254018   -0.291891 
C -3.67215   -0.538959    1.00105    -0.153291   -0.579757    0.335487 
C -2.3233    -0.316532    0.813315   -1.30595    -0.431475    0.30272  
C  2.66639    0.00703216  0.839374    0.00849993  0.424927    0.548431 
C  4.02644    0.0234437   0.807027    1.1806     -0.0214912  -0.471313 
H  6.81025   -0.425691   -2.34247     0.212955    0.0681454  -0.51735  
H  7.66287    0.669567   -1.25617     0.365302    0.220378   -0.0902877
H  6.15018    1.17956    -1.99742    -0.340481   -0.15768     0.437578 
H  6.55016   -1.61968     1.28012    -0.217803    0.55696    -0.78087  
H  7.88284   -0.911347    0.354415    0.614892   -0.350798   -0.200207 
H  6.96144    0.0967066   1.38798     0.101891    0.614982    0.927532 
H  4.43847   -1.37093    -2.21687     0.144269   -0.00675891 -0.418606 
H  2.05182   -1.47075    -2.09852    -0.450013    0.0195545  -0.448166 
H  0.144008  -1.26368     0.467872   -0.733272   -0.74709     0.115793 
H -0.0838757  1.70969    -0.15236     0.91211     0.0359763  -0.604535 
H -2.52086    2.69302    -0.733127    0.117642    0.0959536  -0.205028 
H -4.91146    2.22258    -0.440619   -0.298171    0.465173   -0.215763 
H -3.98952   -1.44944     1.49684    -0.140717    0.119943   -0.0437484
H -1.60143   -1.06551     1.13624    -0.518729    0.312277    0.0164145
H  2.20586    0.414348    1.72997    -0.1998     -0.0556626  -0.0169722
H  4.56092    0.454043    1.64013     0.114126   -0.152901    0.0422391
36
Energy=-232.155138442 Properties=species:S:1:pos:R:3:forces:R:3
C  2.79379   -5.16939  -2.24127     0.619277   0.466252   -0.620173 
N  2.40144   -3.87024  -2.74316     0.0828625  0.400434   -0.088988 
C  2.0106    -3.69214  -4.12334    -0.21143   -0.0157546   0.161191 
C  2.19791   -2.84731  -1.8616     -0.416742   0.898001    0.78833  
C  3.17364   -2.46981  -0.925356   -0.62876    0.152117    0.0877285
C  2.95828   -1.46411  -0.00191268 -0.567745   0.605262    0.0653257
C  1.73221   -0.779796  0.0561629  -1.50299    1.72525    -2.11101  
C  1.23774    0.486318  0.691592    2.53524   -0.972703    1.85269  
C  0.462177   1.55455   0.499102   -1.6717    -0.602956   -2.39194  
C  0.0606203  2.69638   1.30345     0.920259  -0.606249    1.64774  
C -1.20788    3.25729   1.60531     0.911484  -0.654075   -0.899349 
C -1.32308    4.22931   2.5629      0.28733   -0.00512325 -0.118912 
C -0.199657   4.68247   3.24404     0.242456  -0.182549   -0.296204 
N -0.320855   5.72315   4.20622     0.438888  -0.371547    0.133344 
O  0.69869    6.25438   4.59562     0.0649397  0.155376    0.0140101
O -1.43025    5.97634   4.60419    -0.64949    0.384595    0.248353 
C  1.03941    4.12563   2.9734      0.745322   0.100691    0.0172945
C  1.16733    3.13674   2.01954     0.282005   0.730367    0.870212 
C  0.802246  -1.12344  -0.913394   -0.802734  -0.587435   -0.781025 
C  1.00664   -2.09004  -1.84879     0.208927  -1.02673    -0.372244 
H  3.77212   -5.05164  -1.77819     0.14971   -0.296581    0.172963 
H  2.89331   -5.80925  -3.10495     0.110981  -0.371466   -0.146957 
H  2.128     -5.65625  -1.5274     -0.326754   0.381344   -0.0128994
H  1.94717   -2.64831  -4.50274     0.234798  -0.592223    0.821178 
H  2.71286   -4.22847  -4.72976     0.592243  -0.193145   -0.499798 
H  1.06248   -4.16257  -4.27666    -1.02822   -0.247425   -0.383513 
H  4.13727   -2.92705  -0.978989    0.328441  -0.248523    0.149462 
H  3.78682   -1.16318   0.59773     0.306324   0.174993    0.497306 
H  1.83009    0.394184  1.5735     -0.0351912  1.01961     1.69764  
H -0.0372418  1.68868  -0.45503    -0.20787   -0.686229   -0.53605  
H -2.07444    2.95429   1.04715    -0.145871  -0.207814   -0.0387833
H -2.26589    4.66008   2.80085    -0.53862    0.205019    0.0748208
H  1.92285    4.4559    3.50816    -0.204252   0.110006    0.0538624
H  2.14076    2.68313   1.83777    -0.329333   0.237403    0.0587473
H -0.165735  -0.639877 -0.931354    0.102103   0.146879    0.086376 
H  0.203416  -2.33505  -2.52699     0.104107  -0.0250658  -0.20073  
36
Energy=-234.162653818 Properties=species:S:1:pos:R:3:forces:R:3
C  6.38741    0.200615   -2.35296    0.452026    0.199622    0.026178  
N  5.1077     0.428097   -2.96664   -0.428032   -0.0674527   0.0977785 
C  5.03005    0.815133   -4.35096    0.0995857   0.299322    0.0711734 
C  3.95114    0.307843   -2.24301    0.0156095  -0.115908    0.0487798 
C  3.99218    0.228949   -0.836532  -0.34695    -0.0304531  -0.172798  
C  2.84212    0.126324   -0.0908606  0.144903    0.177628   -0.0141587 
C  1.57654    0.102231   -0.693635   0.122962   -0.0542508   0.316196  
C  0.35024   -0.00586735  0.04676   -0.115418   -0.214577    0.251013  
C  0.205523  -0.0625497   1.39087    0.232149    0.170302   -0.143376  
C -1.04207   -0.18278     2.10528    0.026491    0.0920749   0.010286  
C -2.29669   -0.199549    1.47407    0.201649   -0.157057   -0.638052  
C -3.46528   -0.3484      2.16793   -0.219087    0.0747346   0.411939  
C -3.4216    -0.441235    3.5613     0.330296   -0.0386541   0.116652  
N -4.6215    -0.621835    4.315      0.035194   -0.00166297 -0.487827  
O -5.67088   -0.627808    3.69955   -0.159484    0.0275575  -0.0603199 
O -4.53488   -0.777119    5.51233    0.0957069  -0.00079862  0.419793  
C -2.18961   -0.391211    4.22767   -0.305933   -0.0385153  -0.273255  
C -1.02756   -0.2671      3.50835    0.182135    0.0451514  -0.0709696 
C  1.54135    0.145702   -2.08678    0.108435   -0.0302638  -0.478228  
C  2.68308    0.239311   -2.85698    0.031096   -0.0144733   0.28014   
H  7.16482    0.0572876  -3.11468   -0.318224    0.0159607   0.0835603 
H  6.37869   -0.68834    -1.71476   -0.0945945   0.0205964  -0.141211  
H  6.69869    1.05456    -1.7281    -0.0554742  -0.0806275  -0.102103  
H  4.7807    -0.0260124  -4.98966   -0.020726   -0.248722   -0.226845  
H  4.26949    1.59128    -4.48891    0.066041   -0.0722404   0.058221  
H  5.98109    1.23419    -4.6708     0.0870083  -0.0456395   0.00110933
H  4.93615    0.257617   -0.333029   0.182978    0.0300277   0.158863  
H  2.93071    0.101052    0.985887  -0.0112273  -0.0589979  -0.0592745 
H -0.532687  -0.108924   -0.563415  -0.100953    0.0876281  -0.145334  
H  1.10622    0.0206601   1.99654   -0.303559   -0.0644069   0.044051  
H -2.36023   -0.141243    0.391044   0.0840544   0.0476164   0.220011  
H -4.42      -0.377451    1.66235    0.0378948  -0.0169764   0.0609021 
H -2.18085   -0.462578    5.29784    0.00343756 -0.0105216   0.234102  
H -0.0730705 -0.230668    4.01979   -0.114167   -0.0260519  -0.00435874
H  0.583009   0.0848103  -2.58715    0.0334452   0.0237293   0.00716198
H  2.58872    0.216602   -3.93277    0.0207294   0.0762997   0.1002    
36
Energy=-233.263054496 Properties=species:S:1:pos:R:3:forces:R:3
C  2.9293    -4.6329    2.84372    0.16413     -0.245414   -0.306034  
N  1.89846   -3.67619   3.14063    0.324005     0.39238     0.237815  
C  1.15283   -3.80054   4.36575   -0.0303537    0.240125    0.0118691 
C  1.59244   -2.66999   2.26333    0.0256265    0.244072   -0.158204  
C  2.07899   -2.70113   0.941065  -0.361377     0.180516    0.36617   
C  1.76856   -1.71078   0.0399295 -0.167082     0.415479   -0.101014  
C  0.949239  -0.628944  0.391978   0.901067    -0.524873    0.757209  
C  0.637806   0.49046  -0.457921   0.217994     1.40224    -1.53716   
C  1.48065    1.33893  -1.09077    0.35037     -1.97759     0.794545  
C  1.19442    2.40184  -2.029     -1.00602      1.18495    -0.457612  
C  1.19591    2.26851  -3.42721    0.199312    -1.01692     0.666919  
C  0.797556   3.27626  -4.26086   -0.115797     1.04864    -0.0885354 
C  0.417648   4.50325  -3.71115    0.271517    -0.737       0.657781  
N -0.0260462  5.56093  -4.56266   -0.567332     0.707181   -0.274166  
O -1.22718    5.71431  -4.68009    0.236694    -0.180747    0.105991  
O  0.804044   6.26253  -5.09551    0.177491    -0.182839    0.00177401
C  0.439046   4.6841   -2.32148   -0.0977171    0.138247   -0.922992  
C  0.818078   3.64989  -1.50299    0.203688    -0.510235    0.0681045 
C  0.497939  -0.583337  1.71039   -0.11613     -0.130946    0.2357    
C  0.804185  -1.56104   2.63551    0.176609    -0.171436   -0.404307  
H  2.5153    -5.49652   2.30716    0.0331463   -0.0951986   0.00975749
H  3.41631   -5.00613   3.74989   -0.203849     0.180928    0.0138965 
H  3.71291   -4.1969    2.20152   -0.275658    -0.0397861   0.386078  
H  1.72455   -4.30192   5.13995    0.16336     -0.0815106  -0.0271422 
H  0.870725  -2.80769   4.73255    0.177362    -0.348449    0.142427  
H  0.23312   -4.35317   4.1893    -0.24925     -0.23409     0.0482718 
H  2.69694   -3.51558   0.624471   0.0486939   -0.165798   -0.191156  
H  2.14303   -1.80164  -0.96972    0.00779779   0.14404    -0.0305144 
H -0.422379   0.637997 -0.587282  -0.310349     0.226756   -0.0942743 
H  2.54837    1.1943   -0.935624   0.0199826   -0.151941    0.0234995 
H  1.475      1.32207  -3.8819    -0.000214524  0.0679676   0.228113  
H  0.78815    3.14816  -5.33391   -0.00268143  -0.0357952   0.0593572 
H  0.144918   5.63522  -1.92237   -0.0591977    0.201125    0.150079  
H  0.833415   3.78508  -0.428084  -0.055309     0.00282606 -0.128242  
H -0.100885   0.26088   2.02852    0.0175166   -0.0243527  -0.0188435 
H  0.465375  -1.43872   3.65384   -0.0980407    0.0774532  -0.225161  
36
Energy=-233.314952451 Properties=species:S:1:pos:R:3:forces:R:3
C  7.04028   0.554123   0.250386   0.360085   -0.080785    -0.180975 
N  5.90613   1.02477    0.997595  -0.253797   -0.115428     0.0106536
C  6.1038    1.89517    2.1272     0.491096    0.482335    -0.435003 
C  4.63531   0.618973   0.687665  -0.172137   -0.0729268   -0.177927 
C  4.42398  -0.465664  -0.186977  -0.556178    0.346964     0.34468  
C  3.15724  -0.900136  -0.4965    -0.636945   -0.292159     0.172658 
C  2.01866  -0.289634   0.0480394  0.04977     1.55406      0.188638 
C  0.616992 -0.561026  -0.18678   -1.02877    -1.11321     -0.742928 
C -0.473647  0.224575  -0.34209    1.79023     0.554735     1.0624   
C -1.8522   -0.173734  -0.533039  -0.652751   -1.06983     -0.60524  
C -2.918    -0.0665458  0.375448   0.967034    0.713941     0.325904 
C -4.18692  -0.473107   0.0692371 -0.469188   -0.487615    -0.475831 
C -4.43105  -1.0608    -1.17456    0.555123    0.178415    -0.175482 
N -5.74959  -1.47211   -1.53891   -0.246611   -0.0348201    0.394471 
O -6.50301  -1.78437   -0.636212   0.0195783   0.0467264    0.0475863
O -6.05492  -1.47347   -2.71022    0.147243   -0.0475259   -0.267636 
C -3.38336  -1.21739   -2.09225   -0.566907    0.149234     0.277663 
C -2.12304  -0.778382  -1.77279    0.131508   -0.0186357    0.174107 
C  2.23029   0.804721   0.885635   0.607823    0.582602     0.142962 
C  3.49234   1.26494    1.2034     0.0750981  -0.309831    -0.171664 
H  6.77476  -0.339009  -0.330084   0.386273    0.416133     0.306192 
H  7.88116   0.291416   0.89963   -0.152848    0.0497951    0.0992477
H  7.3986    1.31228   -0.466105  -0.105844   -0.0140328    0.162642 
H  6.11863   1.3583     3.07017   -0.0312342  -0.230247     0.217695 
H  7.05095   2.43527    2.02202   -0.0793995  -0.137863    -0.0270508
H  5.30972   2.63755    2.15371    0.17212     0.107726     0.126612 
H  5.26479  -0.970564  -0.615385  -0.155217   -0.278357    -0.196933 
H  3.05461  -1.75636   -1.14783   -0.111666    0.0185158   -0.0934682
H  0.482543 -1.62996   -0.229225  -0.528518   -0.453524    -0.246365 
H -0.329933  1.30157   -0.275584   0.00275511  0.014373     0.0406485
H -2.76004   0.397116   1.34521    0.159219   -0.0780386   -0.146794 
H -4.99801  -0.365331   0.775258   0.0294556  -0.00925422  -0.0535344
H -3.59416  -1.67292   -3.04014   -0.0508144  -0.104       -0.22265  
H -1.31111  -0.895367  -2.48062   -0.111208   -0.000176507  0.0728555
H  1.37202   1.32744    1.2889     0.103616   -0.0608701    0.0175274
H  3.58493   2.14926    1.8167    -0.137995   -0.206425     0.0343433
36
Energy=-233.865014576 Properties=species:S:1:pos:R:3:forces:R:3
C -0.0603687    0.733068   5.51557  -0.347251    0.262301    0.0706973 
N  0.933529    -0.103851   4.90088   0.225977    0.232585   -0.0213921 
C  1.85333     -0.833018   5.73444  -0.171804   -0.46119    -0.193297  
C  1.0486      -0.184542   3.53854  -0.131601    0.00474668 -0.0218428 
C  0.387089     0.742613   2.70855   0.211974   -0.378888   -0.257066  
C  0.504257     0.690151   1.34008   0.166131    0.195847    0.1158    
C  1.29151     -0.282518   0.707826 -0.150834    0.344623    0.0135811 
C  1.45525     -0.364816  -0.71711  -0.398451    0.00496233 -0.82842   
C  1.10606      0.560849  -1.64015  -0.451944    1.28214     0.330366  
C  1.17913      0.544529  -3.08746   0.430138   -1.24907     0.0869123 
C  1.21462      1.6422    -3.96304  -0.0374181   0.49443     1.01541   
C  1.39353      1.50013   -5.31101  -0.194642   -0.427389   -0.448092  
C  1.49923      0.216011  -5.85125   0.0516922   0.0758033   0.321094  
N  1.71975      0.0474604 -7.25257  -0.0768511  -0.471786    0.151967  
O  2.29163     -0.967956  -7.60172   0.0634258  -0.114209   -0.0282659 
O  1.30803      0.892221  -8.01551  -0.0350766   0.420725   -0.052469  
C  1.43129     -0.904171  -5.01165   0.123638    0.334765   -0.294644  
C  1.27699     -0.736225  -3.65845   0.0270445  -0.0841061  -0.257639  
C  1.9167      -1.21903    1.53005   0.0572354  -0.314349    0.30667   
C  1.80615     -1.19219    2.90576  -0.154116    0.20992    -0.105654  
H -0.167027     1.67526    4.96237   0.0730386  -0.133882    0.354699  
H  0.193171     0.981619   6.55073   0.135726   -0.154484   -0.214877  
H -1.05075      0.247654   5.52398   0.176169    0.00675458 -0.017419  
H  1.85847     -0.47034    6.75723  -0.11449     0.150773   -0.0219419 
H  1.58042     -1.89381    5.74523   0.0236878  -0.10932     0.186641  
H  2.85922     -0.762272   5.32754   0.178751    0.104081    0.0120466 
H -0.213831     1.51108    3.14875  -0.172528    0.15028    -0.122923  
H  0.000635506  1.44551    0.75385  -0.0297846  -0.0928196  -0.0137291 
H  1.83737     -1.3106    -1.06637   0.334101   -0.108913    0.00881945
H  0.700967     1.50372   -1.27698   0.158521    0.0226365   0.150995  
H  1.1469       2.65268   -3.56969  -0.0158517  -0.177838    0.118596  
H  1.43657      2.35837   -5.96638   0.0226288  -0.0585868   0.0269438 
H  1.51303     -1.88007   -5.4491    0.0124316  -0.222988   -0.114958  
H  1.22663     -1.59969   -3.00589  -0.0250581   0.0940905  -0.24541   
H  2.49698     -2.01066    1.07278   0.00960671  0.0361397   0.0224996 
H  2.27367     -1.97779    3.4811    0.025785    0.132215   -0.0337004 
36
Energy=-233.340499333 Properties=species:S:1:pos:R:3:forces:R:3
C  5.51371  -1.90112   -3.50414   0.426803   -0.116337   -0.462636 
N  4.07964  -1.80836   -3.5337   -0.264845    0.215241    0.334598 
C  3.35301  -2.16805   -4.72318   0.407959    0.0822959  -0.285685 
C  3.38344  -1.34629   -2.44856   0.0270749  -0.0148552   0.185662 
C  4.05464  -0.70563   -1.38783  -0.696564   -0.11602     0.0810455
C  3.37248  -0.218585  -0.298491 -0.33357     0.156155    0.434597 
C  1.97875  -0.330408  -0.195475 -1.09612    -0.107427   -0.994541 
C  1.0862    0.165899   0.829086  0.624888    0.734648    1.34305  
C -0.132337  0.753581   0.804997 -0.319179    0.0192813  -1.56891  
C -0.924154  1.34195    1.86706   0.863729   -0.580032    1.0091   
C -2.09999   2.10369    1.76733   0.297666   -0.479056   -1.16389  
C -2.79045   2.53474    2.86582   0.141918    0.256262    0.842661 
C -2.2891    2.25074    4.13862   0.37425    -0.453884   -0.393759 
N -3.00052   2.6574     5.30866  -0.293553    0.530661    0.142501 
O -3.2172    3.84765    5.43667  -0.0313518  -0.0284373  -0.14156  
O -3.36311   1.81207    6.09553   0.212401   -0.264828    0.0397435
C -1.09839   1.52425    4.27564  -0.56018     0.176359    0.0266499
C -0.43608   1.07979    3.15895  -0.112365    0.184094    0.224923 
C  1.32189  -0.995206  -1.23014   0.1014     -0.342681   -0.862364 
C  1.98648  -1.50091   -2.32928   0.201295    0.0848201   0.189867 
H  5.82937  -2.9254    -3.2668   -0.00572673 -0.0119144   0.0152812
H  5.94868  -1.23592   -2.75186  -0.0618025  -0.233986   -0.442946 
H  5.96288  -1.64023   -4.47714  -0.300445   -0.00548026  0.233915 
H  2.50408  -2.80609   -4.49988   0.0302476  -0.188942   -0.0313115
H  2.98665  -1.27221   -5.23613  -0.0905541   0.0445556   0.0155439
H  4.01551  -2.68666   -5.41205   0.0344778  -0.111181    0.0282951
H  5.11729  -0.585815  -1.43059   0.0805876   0.187613    0.284547 
H  3.93409   0.291852   0.470875 -0.0575056   0.0185368   0.0981458
H  1.59847   0.0986746  1.77542   0.0617102   0.245284    0.514761 
H -0.630901  0.835727  -0.159209  0.16119     0.0265482  -0.156587 
H -2.51933   2.32936    0.790804  0.18249    -0.0905119   0.0371218
H -3.70372   3.10431    2.76852   0.0502443  -0.0412897  -0.0150995
H -0.731765  1.31975    5.26265   0.0999027  -0.0737017   0.226759 
H  0.483322  0.515657   3.26092  -0.26957     0.121193    0.163735 
H  0.250717 -1.13821   -1.162     0.0994541   0.00795105 -0.021626 
H  1.42446  -2.05041   -3.07018   0.0136411   0.169064    0.0684089
36
Energy=-233.555657621 Properties=species:S:1:pos:R:3:forces:R:3
C -0.375923  5.51133  -0.718044  -0.188933     0.351067   0.110189  
N  0.763428  4.78183  -1.20362    0.116447     0.0509181 -0.169787  
C  1.77368   5.45069  -1.9812    -0.0524691    0.540178   0.391697  
C  0.883643  3.43537  -0.983773  -0.0442815   -0.255692   0.15897   
C -0.214482  2.686    -0.516162   0.478911     0.0594994 -0.19627   
C -0.119934  1.33088  -0.306572   0.218916    -0.389147   0.0483006 
C  1.06954   0.63134  -0.554342  -0.0668097    1.16077    0.573318  
C  1.29501  -0.765936 -0.287707  -0.118263    -1.756      0.606019  
C  1.27762  -1.42841   0.891958  -0.556511     1.21532    0.708837  
C  1.44638  -2.83366   1.20317    0.422887    -0.552303  -1.21167   
C  0.943693 -3.53709   2.31009   -0.334748     1.18758    0.0854934 
C  1.07567  -4.89165   2.44032    0.292604    -0.632461  -0.328703  
C  1.77586  -5.60364   1.46317   -0.276118     0.505918  -0.201188  
N  1.8955   -7.02427   1.55373    0.507307    -0.206481   0.0969322 
O  2.99171  -7.49625   1.31798   -0.000841833  0.0313677 -0.196081  
O  0.929283 -7.67788   1.87687   -0.259602     0.147176   0.131388  
C  2.32296  -4.92909   0.363161  -0.0632599   -0.373472   0.483576  
C  2.15573  -3.57256   0.240482   0.00243007  -0.1138     0.0502411 
C  2.16366   1.38126  -0.983866   0.123583     0.185587  -0.208518  
C  2.0954    2.74414  -1.19229   -0.387954     0.0444776  0.038363  
H -0.462527  5.40777   0.371409   0.0179339   -0.021183  -0.0637747 
H -1.30996   5.15323  -1.16183   -0.0262241    0.0489565 -0.091868  
H -0.296895  6.58959  -0.936374   0.151524    -0.509743  -0.0178263 
H  1.85347   5.05524  -2.98862   -0.0343806   -0.178826  -0.213133  
H  1.55159   6.52132  -2.04671   -0.0362517   -0.231912  -0.00173228
H  2.73498   5.34999  -1.48303    0.286736     0.0919151 -0.0224279 
H -1.14664   3.17651  -0.326702  -0.221616     0.0328624  0.0490185 
H -1.00243   0.800983  0.0224886  0.0738812   -0.108838   0.0729279 
H  1.49415  -1.33104  -1.18409    0.112681    -0.251734  -0.253661  
H  1.09735  -0.844493  1.79282   -0.21834      0.212388  -0.102868  
H  0.384749 -3.01125   3.07914    0.130358     0.0937773 -0.151872  
H  0.665714 -5.41769   3.29071   -0.00794717   0.030292  -0.0635565 
H  2.85792  -5.49626  -0.373423   0.141096    -0.131766  -0.168676  
H  2.575    -3.04799  -0.609802  -0.0318313   -0.193512   0.123539  
H  3.11029   0.880131 -1.14279   -0.0318767    0.012572   0.00953094
H  2.99352   3.27315  -1.47562   -0.119034    -0.0957408 -0.0747314 
36
Energy=-233.248347596 Properties=species:S:1:pos:R:3:forces:R:3
C  4.69385   1.55393   4.35364   0.504722    0.0475257   0.28593   
N  4.09259   0.30987   3.95763  -0.332998   -0.0629308  -0.287493  
C  4.49383  -0.918398  4.59249  -0.170612    0.32998     0.620107  
C  3.17381   0.266643  2.94289  -0.269931    0.0687269  -0.25232   
C  2.99559   1.37543   2.09146  -0.271519   -0.614616    0.0945221 
C  2.09201   1.3458    1.05615  -0.243953   -0.333998   -0.447741  
C  1.31184   0.210472  0.795445  1.40766    -0.202944    0.646159  
C  0.403546  0.042389 -0.310518 -0.90111     0.597635   -2.21788   
C  0.653911 -0.17464  -1.62239   1.15989    -0.301118    1.83588   
C -0.26062  -0.279998 -2.73819  -1.35035     0.303285   -0.549343  
C -0.755504 -1.48168  -3.27095   0.649205   -0.183688    0.874112  
C -1.71346  -1.5126   -4.24593  -0.258414    0.410338   -0.711002  
C -2.18937  -0.308058 -4.76995   0.34765    -0.00161314  0.465962  
N -3.21331  -0.31866  -5.76603  -0.151666    0.47912    -0.177993  
O -4.00304   0.606666 -5.75463   0.048304    0.0147382   0.0408151 
O -3.2286   -1.21529  -6.57907   0.0764197  -0.32516     0.079587  
C -1.6913    0.910103 -4.28791  -0.383535   -0.527164   -0.310304  
C -0.748511  0.916891 -3.29077   0.282923   -0.169056    0.270816  
C  1.46586  -0.871997  1.66061  -0.0246514  -0.043496    0.252375  
C  2.35978  -0.862029  2.71244  -0.0273969   0.539427   -0.174636  
H  4.5482    1.73029   5.42734  -0.0262133  -0.114187   -0.0332561 
H  4.26152   2.40287   3.81513   0.132872   -0.336384    0.395321  
H  5.78104   1.5621    4.16787  -0.167201   -0.0844273  -0.0147047 
H  5.47441  -1.25357   4.27037   0.294806    0.00503073 -0.149659  
H  4.51391  -0.785272  5.67957   0.0802877   0.0324299   0.00198508
H  3.76416  -1.69485   4.37546   0.362538    0.0413136   0.155535  
H  3.57996   2.25882   2.24496   0.00391607  0.194928   -0.275717  
H  2.01922   2.21288   0.415255 -0.110944   -0.0239652  -0.0606012 
H -0.613605  0.243099 -0.014523 -0.515794   -0.188063   -0.106783  
H  1.68745  -0.35456  -1.91298   0.0757709   0.0135141   0.10291   
H -0.412383 -2.4332   -2.8744    0.0658711   0.222757    0.0653467 
H -2.09511  -2.4478   -4.63022  -0.00995764  0.0561769   0.0228085 
H -2.07022   1.82203  -4.70654  -0.0851249   0.213184   -0.0879067 
H -0.362972  1.85666  -2.91376  -0.0854564  -0.0927263  -0.0366744 
H  0.847592 -1.74896   1.51511   0.0511064   0.0131845  -0.042498  
H  2.39265  -1.71379   3.37588  -0.157112    0.0222427  -0.273657  
36
Energy=-234.043284911 Properties=species:S:1:pos:R:3:forces:R:3
C -2.36477    2.37613  -3.78151   -0.206669     0.0521457   -0.383781  
N -2.62337    1.94568  -2.43468    0.208792    -0.332187     0.699357  
C -3.92659    2.12769  -1.85083   -0.286391     0.334773    -0.603644  
C -1.63091    1.39708  -1.6667     0.0832049   -0.0627554   -0.0904183 
C -0.283713   1.48125  -2.07174   -0.0935251   -0.197225     0.331335  
C  0.728767   0.953368 -1.30661   -0.0298806    0.106697    -0.0410653 
C  0.469166   0.313691 -0.0863536  0.234164    -0.0271091   -0.30989   
C  1.49083   -0.275626  0.73414    0.326111    -0.264817     0.00993725
C  2.77711   -0.522294  0.394418  -0.389587     0.138445    -0.184319  
C  3.77257   -1.12875   1.2449     0.134387     0.181652     0.125935  
C  3.47276   -1.86556   2.40249   -0.732374    -0.0215492   -0.152825  
C  4.44132   -2.43753   3.17964    0.478352     0.0794474    0.160325  
C  5.78379   -2.24753   2.84248   -0.19592     -0.00560097  -0.201712  
N  6.80996   -2.86536   3.62095    0.173737     0.41907     -0.322775  
O  7.92346   -2.90177   3.13227    0.183399    -0.0690537   -0.0429532 
O  6.53647   -3.28898   4.72139   -0.26058     -0.189252     0.264975  
C  6.12116   -1.48702   1.71458   -0.140162    -0.31019      0.302641  
C  5.13111   -0.943932  0.934815  -0.119858    -0.00312667  -0.153515  
C -0.867405   0.20182   0.294477  -0.490691     0.0895525    0.0608712 
C -1.90167    0.715593 -0.461744   0.452152    -0.0615631   -0.0840414 
H -1.76496    1.62746  -4.31522   -0.139071     0.0588593    0.121139  
H -1.81771    3.32349  -3.81076   -0.0130044    0.0973847    0.0312792 
H -3.29715    2.51363  -4.3545     0.217911    -0.110533     0.448017  
H -3.94101    1.87995  -0.794392   0.0227603    0.187468    -0.175447  
H -4.25762    3.16537  -1.96707    0.0745164    0.0321335    0.0100828 
H -4.64421    1.4992   -2.37277   -0.30023     -0.183528    -0.025758  
H -0.0377497  1.97313  -2.98988    0.109075     0.137014    -0.17139   
H  1.74628    1.07441  -1.64996   -0.0308359   -0.036439     0.0318794 
H  1.15677   -0.581827  1.71248   -0.0704507   -0.00607158   0.175905  
H  3.0977    -0.228764 -0.603614   0.143486    -0.0467783    0.273635  
H  2.43744   -2.03947   2.68222    0.149883     0.0907006   -0.142199  
H  4.18975   -3.01664   4.05672    0.0483188   -3.51759e-05 -0.0549892 
H  7.15836   -1.35321   1.47638    0.226669     0.041898    -0.0446739 
H  5.38795   -0.35757   0.0606547  0.0256795   -0.0710243    0.0969967 
H -1.10737   -0.324851  1.20964   -0.000612967  0.0315207   -0.0249042 
H -2.91782    0.549316 -0.135367   0.207244    -0.079922     0.0659903 
36
Energy=-233.748227908 Properties=species:S:1:pos:R:3:forces:R:3
C  5.39301  -3.75465   -0.708747   0.450627  -0.303945   -0.103453 
N  4.09415  -3.93938   -0.121473  -0.289918   0.0579942  -0.163029 
C  3.69586  -5.23695    0.35797    0.0809684 -0.113802   -0.282162 
C  3.20625  -2.89994   -0.0383447  0.0193022  0.217719    0.0476813
C  3.43153  -1.70758   -0.75502   -0.420962  -0.0252414   0.326742 
C  2.54371  -0.659761  -0.699618  -0.06319   -0.0797322  -0.0628954
C  1.37133  -0.731123   0.0659036  0.522594   0.0641667  -0.0461473
C  0.428338  0.347217   0.176983  -0.336852   1.27049     0.0414988
C  0.606189  1.63633   -0.19362    0.955143  -0.923778   -0.740267 
C -0.302805  2.76161   -0.147071  -1.06758    0.265904    0.745098 
C -0.892538  3.3907    -1.25578    0.65774   -0.758982   -0.369176 
C -1.84043   4.3675    -1.12694   -0.250486   0.471651    0.421439 
C -2.20776   4.79404    0.151789   0.156462  -0.445639   -0.0515668
N -3.22291   5.78624    0.312197   0.287219   0.183795    0.376789 
O -3.33798   6.27728    1.41929   -0.125312   0.0179119   0.0914715
O -3.88962   6.10647   -0.64601   -0.0718467 -0.0741907  -0.285881 
C -1.61297   4.21416    1.28065   -0.244671   0.353929   -0.414571 
C -0.682443  3.21726    1.12736    0.096796  -0.172216   -0.112713 
C  1.16883  -1.8986     0.800722  -0.0183894 -0.314376    0.103866 
C  2.05072  -2.96008    0.768365   0.158844   0.181496   -0.211183 
H  6.1013   -3.36918    0.0361473  0.0173231  0.0309339  -0.0103971
H  5.36621  -3.04485   -1.54126    0.0363309 -0.334593    0.0982237
H  5.80907  -4.70111   -1.09301   -0.33508    0.258981    0.165856 
H  3.56132  -5.24378    1.43477    0.0594393 -0.0593404   0.278907 
H  2.7551   -5.54672   -0.109883  -0.032661   0.054844    0.0334665
H  4.44847  -5.97442    0.0894526  0.0799623  0.020969    0.0607394
H  4.30697  -1.61422   -1.36354    0.0634732  0.229257   -0.124016 
H  2.75065   0.218515  -1.29433   -0.0319445  0.0065339   0.0455589
H -0.504107  0.0783829  0.646845  -0.254387  -0.00973837  0.0488346
H  1.55973   1.90114   -0.647093  -0.0124947 -0.107341   -0.126148 
H -0.634913  3.0712    -2.26172    0.103391  -0.0655072   0.200409 
H -2.2962    4.82685   -1.99251   -0.0126396 -0.0373344   0.0618396
H -1.90941   4.55895    2.25208   -0.0688443  0.0813769   0.217937 
H -0.222347  2.76478    1.99772   -0.104024   0.0300377  -0.0862856
H  0.295728 -1.97029    1.43716    0.0191398 -0.0104759  -0.0285736
H  1.86068  -3.81436    1.40148   -0.0234677  0.038243   -0.14789  
36
Energy=-233.716619807 Properties=species:S:1:pos:R:3:forces:R:3
C  6.31077    0.785797 -2.43867    0.0703928  0.394962   -0.0179881 
N  5.59664   -0.430146 -2.16007   -0.219779  -0.318768    0.00844121
C  6.18826   -1.6971   -2.50211   -0.129942  -0.00778555 -0.224354  
C  4.34753   -0.406163 -1.59893   -0.0770602  0.143091    0.161206  
C  3.61799    0.79753  -1.52828   -0.0522894 -0.412167    0.125727  
C  2.35583    0.839516 -0.985698  -0.0952691 -0.0452205   0.0509318 
C  1.73401   -0.312688 -0.484342   0.518058   0.414987    0.130755  
C  0.439986  -0.321848  0.141828  -1.08235    0.370157    0.716182  
C -0.144463   0.669246  0.853822   0.93508    0.954185   -0.597209  
C -1.44912    0.752315  1.47748   -0.590314  -1.16657     0.132965  
C -2.35854    1.81957   1.3956     0.994625   0.283938   -0.554308  
C -3.61907    1.75145   1.92063   -0.510268  -0.452857    0.422463  
C -4.00862    0.59812   2.60625    0.486191  -0.127076   -0.450609  
N -5.33217    0.483419  3.13137   -0.12887    0.0347719   0.569264  
O -5.43054    0.143524  4.29533    0.0642719 -0.190154   -0.0457036 
O -6.27422    0.745912  2.41802    0.0618525  0.165564   -0.267391  
C -3.1141    -0.472613  2.73932   -0.477592   0.491673    0.156397  
C -1.86277   -0.391684  2.18183    0.0352549  0.0413238  -0.108516  
C  2.47199   -1.49496  -0.524385   0.175696  -0.28829    -0.194212  
C  3.74441   -1.55975  -1.05568   -0.0789111  0.331931   -0.0154143 
H  5.72756    1.43249  -3.1071     0.137075  -0.0611965  -0.0578114 
H  7.27609    0.595813 -2.9179    -0.255854  -0.200057    0.12459   
H  6.50499    1.36142  -1.51807   -0.0520839 -0.193532   -0.125733  
H  6.80274   -2.08398  -1.69564    0.241857  -0.145496    0.224692  
H  5.40884   -2.4333   -2.72654    0.126356   0.168314   -0.0164686 
H  6.79967   -1.59141  -3.39509    0.12117    0.0602156  -0.0528825 
H  4.04821    1.69942  -1.9116     0.022244   0.222567   -0.0547251 
H  1.82966    1.78345  -0.985961  -0.0673565 -0.0411593   0.0703095 
H -0.0973267 -1.24967   0.0280583 -0.181453  -0.227526    0.0276431 
H  0.416137   1.59369   0.980865   0.100258   0.0418006  -0.26302   
H -2.08712    2.72393   0.858173   0.13495   -0.164264    0.0686448 
H -4.3111     2.57671   1.83128    0.0325103 -0.0543624  -0.0363449 
H -3.43462   -1.34702   3.2714    -0.0550595 -0.206239    0.139607  
H -1.16939   -1.21839   2.28038   -0.136396   0.0779493  -0.0178579 
H  2.03944   -2.39505  -0.10577    0.0148311  0.0226314  -0.0219917 
H  4.28112   -2.49596  -1.00888   -0.0818271  0.0826593  -0.00727627
36
Energy=-233.79447249 Properties=species:S:1:pos:R:3:forces:R:3
C -5.93871   0.417736   3.24824    0.526354  -0.796731  -0.453333 
N -4.93763  -0.6359     3.07077   -0.417164   0.170079   0.490618 
C -5.19176  -1.91947    3.68271    0.869596   0.402097   0.107032 
C -3.79704  -0.443619   2.35396   -0.142004   0.95622   -1.06336  
C -3.85446   0.380112   1.1925     0.236331  -0.164175   0.260806 
C -2.74447   0.581894   0.407737   0.299154  -0.864785   0.540247 
C -1.52676  -0.0890876  0.676558  -0.480691  -0.469141   0.436994 
C -0.413168 -0.098103  -0.228482   0.653657   0.127687  -0.483742 
C -0.19982   0.671627  -1.33974   -0.706809   0.411662   1.15566  
C  0.97497   0.682333  -2.16521   -0.205141  -0.286545   0.300335 
C  1.82827  -0.42487   -2.21374    0.155322  -0.0671473 -0.347399 
C  2.96646  -0.38466   -2.97228    0.376134   0.0387191 -0.887791 
C  3.2124    0.749575  -3.78333    0.622502  -0.97315    0.42654  
N  4.37624   0.764358  -4.63389   -0.313697   0.497542   0.29581  
O  5.20275  -0.111744  -4.48529    0.0366676 -0.0778557 -0.158237 
O  4.47151   1.69475   -5.42199    0.0891405 -0.398649   0.107198 
C  2.38279   1.8584    -3.76028   -0.143582  -0.823865   0.693071 
C  1.28298   1.80849   -2.92492   -0.213673   0.633094  -0.59277  
C -1.48112  -0.915435   1.84086   -0.192167   0.56389   -0.653739 
C -2.57622  -1.0493     2.6685     0.0956386  0.379718  -0.673868 
H -6.12366   0.559489   4.31111    0.0257105  0.108485   0.0742524
H -6.87357   0.129267   2.76443   -0.126786   0.0107767 -0.0075886
H -5.56578   1.3268     2.78172   -0.083491   0.0200269  0.276164 
H -4.46422  -2.62189    3.2647     0.0186469  0.0461445  0.461118 
H -5.16104  -1.87504    4.78524    0.114218  -0.123244  -0.328369 
H -6.13987  -2.28112    3.3665    -1.10642   -0.197199  -0.112568 
H -4.79774   0.812114   0.867382   0.220708  -0.0793512  0.217038 
H -2.84907   1.13621   -0.493568   0.0342692  0.390037  -0.404634 
H  0.353665 -0.822256   0.0648342 -0.155924   0.20744   -0.246261 
H -0.898945  1.5029    -1.50866    0.216266  -0.462717  -0.100314 
H  1.5336   -1.34711   -1.75591    0.0540205 -0.13099    0.381879 
H  3.62968  -1.25593   -3.04448   -0.259908   0.534641   0.0102482
H  2.70297   2.66526   -4.36928   -0.283513   0.718876  -0.300516 
H  0.579636  2.63425   -2.91804    0.173607   0.0288804  0.0837112
H -0.57273  -1.46026    2.07835   -0.096035   0.199611  -0.0453792
H -2.50041  -1.59672    3.57158    0.109061  -0.530083   0.54115  
36
Energy=-231.450661835 Properties=species:S:1:pos:R:3:forces:R:3
C -5.37348   1.8938     3.79352   0.165659    0.0320911  -0.968346  
N -5.04961   1.84938    2.36626  -0.568627    0.0280208   0.394707  
C -5.92939   2.52439    1.44049   0.447202   -0.632403   -0.161897  
C -3.9486    1.2054     1.89214   1.22656    -0.178893    0.8143    
C -2.75716   1.23       2.67361  -0.509219   -0.412117   -0.299506  
C -1.60322   0.629257   2.23069   0.475578    0.0132064  -1.72096   
C -1.53273   0.0387754  0.94552  -0.0742163   1.79834    -4.57563   
C -0.449941  0.147111  -0.342329  0.569293   -2.30023     3.84292   
C -0.217461 -0.94737   -1.13034  -1.87609     1.20178     0.416475  
C  0.994241 -1.30071   -1.81612   0.508894    0.57535    -0.582243  
C  1.76159  -0.32545   -2.46142   0.310473   -0.157505    0.321103  
C  2.91254  -0.674815  -3.11391   1.31127    -0.514846    0.125996  
C  3.36609  -2.014     -3.03862  -0.209753    0.897516   -0.423617  
N  4.61095  -2.38625   -3.66335   0.003713    0.0745056  -0.732828  
O  5.61001  -1.78282   -3.33092  -0.136763   -0.0811104  -0.02641   
O  4.56536  -3.24737   -4.53063   0.0443717   0.266794    0.668554  
C  2.63053  -3.00015   -2.40243  -0.187403    1.10112    -0.429497  
C  1.43636  -2.62161   -1.81886  -0.241902   -0.565755    0.360334  
C -2.73148   0.0229963  0.168805 -0.0994949  -0.0368017   1.08839   
C -3.90705   0.557008   0.653575  0.344199   -0.176649    0.474638  
H -4.7321    1.19663    4.32887  -0.0661764   0.14083     0.00198454
H -6.41382   1.59915    3.94225  -0.0352572  -0.00216946 -0.0418298 
H -5.24126   2.9134     4.14854   0.0416937   0.0929535   0.324231  
H -5.30757   2.91271    0.628104 -0.270895   -0.33622    -0.228391  
H -6.74729   1.87531    1.08239   0.256282    0.234444   -0.0678149 
H -6.33741   3.38457    1.91303  -0.573343    0.655569    0.565574  
H -2.72061   1.78413    3.60833  -0.124337   -0.289536   -0.168772  
H -0.715574  0.740254   2.80542   0.568676   -0.0264474   0.337092  
H  0.379997  0.829149  -0.131397 -0.275134   -0.211175    0.0183775 
H -1.09838  -1.51309   -1.4654    0.485183   -0.441215    0.824588  
H  1.51664   0.71062   -2.34516  -0.337689    0.234044   -0.283995  
H  3.54086   0.0831363 -3.59857  -0.309203   -0.456398    0.168149  
H  3.0476   -3.97325   -2.46192  -0.153375   -0.770542    0.360997  
H  0.857264 -3.35264   -1.26491  -0.00433486  0.0135332  -0.167631  
H -2.72073  -0.406548  -0.828087 -0.104762    0.124924    0.29677   
H -4.80544   0.461936   0.101445 -0.601073    0.104992   -0.525822  
36
Energy=-233.613858445 Properties=species:S:1:pos:R:3:forces:R:3
C -6.84054    0.260514  -1.27632    0.900646   -0.473385  -0.159857  
N -5.93648   -0.841126  -0.940316  -1.29384     0.0759969  0.0748638 
C -6.4524    -2.18394   -1.07321    0.084391    0.176934   1.06691   
C -4.65318   -0.637177  -0.536257   0.572124    1.07808   -0.596778  
C -3.91932    0.436653  -1.11865   -0.103839   -0.249004   0.323617  
C -2.60846    0.669738  -0.778118   0.0574916  -0.989214   0.424443  
C -1.91475   -0.199476   0.0985345 -0.618707   -0.788083   0.0353266 
C -0.500603  -0.181179   0.347848   0.807574    0.612033   0.0710306 
C  0.368396   0.84316    0.0861767 -1.37032     0.191959   0.489834  
C  1.76627    0.901551   0.409854  -0.207038   -0.391455  -0.0565674 
C  2.33537   -0.0360649  1.27782    0.446706   -0.173726  -0.220883  
C  3.66381    0.0385201  1.59745    0.91968    -0.11539   -0.345044  
C  4.4709     1.01123    0.959299   0.0642933  -0.722441   0.934036  
N  5.88398    1.048      1.24219   -0.437413    0.49801   -0.0491079 
O  6.32454    0.250707   2.04406    0.164517   -0.0718699 -0.057418  
O  6.53731    1.91861    0.684525  -0.00938459 -0.405918   0.16926   
C  3.93662    1.9492     0.0915285 -0.65572    -0.659535   0.58355   
C  2.57704    1.88705   -0.14844    0.24946     0.569642  -0.545283  
C -2.65849   -1.27495    0.673633   0.0981339   0.657004  -0.465903  
C -3.99595   -1.45465    0.388927   0.619931    0.561528  -0.26592   
H -7.85791   -0.118346  -1.34998    0.108812    0.0912956  0.127284  
H -6.5573     0.695448  -2.23645   -0.165866    0.124986  -0.117191  
H -6.75127    1.02137   -0.504152  -0.169966    0.10997    0.00650751
H -5.9392    -2.78497   -0.316361  -0.624682   -0.198527   0.00495971
H -7.55172   -2.22821   -0.983583   0.603213    0.0287613  0.169946  
H -6.15351   -2.59765   -2.00552    0.0713114  -0.370298  -1.14921   
H -4.36461    1.05292   -1.89585   -0.0243262  -0.141627   0.34106   
H -2.07292    1.42914   -1.29489    0.309956    0.468921  -0.146378  
H -0.11126   -1.0982     0.801669  -0.140115    0.289566  -0.281279  
H -0.0740332  1.80649   -0.204634   0.266741   -0.505972  -0.335312  
H  1.76396   -0.883172   1.59854   -0.205777    0.0157916  0.398292  
H  4.13116   -0.707503   2.25259   -0.166631    0.48903   -0.300944  
H  4.63231    2.65874   -0.278583   0.0592861   0.576433  -0.594188  
H  2.12907    2.56937   -0.862863   0.0471332   0.0603153  0.162124  
H -2.16407   -1.9747     1.3402    -0.0652742   0.220922  -0.0514237 
H -4.55304   -2.20406    0.88794   -0.192498   -0.640727   0.355647  
36
Energy=-231.154110543 Properties=species:S:1:pos:R:3:forces:R:3
C -6.97262  -0.255609   -1.03884    1.04104    -0.193263  -0.0789276
N -5.76177  -0.998804   -1.393     -1.19569    -0.210457   0.0177579
C -5.83352  -1.86742    -2.54508    0.0413345  -0.551015   0.877494 
C -4.59729  -0.876115   -0.699703   0.401508    1.22726    0.590615 
C -4.25257   0.401105   -0.169876  -0.355356   -0.523042   0.195576 
C -3.07272   0.595573    0.507438  -0.00335679 -1.11181   -0.452485 
C -2.11905  -0.444164    0.628937   1.23518     1.58475   -3.9937   
C -0.647308  0.260067    0.533106  -0.0947989  -2.38279    2.2641   
C  0.502138  0.496925   -0.170863  -4.04191    -0.646013  -0.648585 
C  1.81472   0.742107    0.358778   0.755554    0.684233   0.941809 
C  2.74059  -0.283206    0.577575  -0.332191    0.28144   -0.378947 
C  3.95833  -0.00415896  1.1359     1.2372      0.809244  -0.121218 
C  4.30441   1.34473     1.39186   -0.30057    -1.23284    0.424431 
N  5.60337   1.64166     1.94273    0.678686    0.126077  -0.450528 
O  5.67261   2.17859     3.02886   -0.154921   -0.146956  -0.300153 
O  6.55934   1.37327     1.22867   -0.442867   -0.0358597  0.513802 
C  3.41062   2.38141     1.18042    0.170132   -1.12413    0.174404 
C  2.16368   2.05061     0.684843  -0.0515527   0.537668  -0.268642 
C -2.47282  -1.71927     0.0909166  0.806685    1.05058    0.428986 
C -3.69324  -1.92751    -0.516838   0.0876887   0.786352   0.725056 
H -7.08394   0.598166   -1.70419   -0.314804    0.118223  -0.115234 
H -6.89361   0.106918   -0.0124083  0.0110704  -0.0802644 -0.0970268
H -7.82133  -0.932193   -1.10981   -0.107801    0.0791384 -0.0978837
H -5.08125  -2.64675    -2.38962   -0.524671   -0.25475   -0.219414 
H -6.84651  -2.27487    -2.70733    0.514128    0.0716817  0.235134 
H -5.51582  -1.3446     -3.41422    0.0561865   0.64575   -1.03522  
H -4.88853   1.26429    -0.350364  -0.0110481  -0.316542   0.0925775
H -2.81591   1.58036     0.815339   0.180932    0.514838   0.237203 
H -0.598579  0.234436    1.62646    1.42788     0.539051   0.239975 
H  0.393275  0.688833   -1.24773    0.161992   -0.569509   0.180055 
H  2.54817  -1.26661     0.199603  -0.290987   -0.357126   0.220557 
H  4.70654  -0.792805    1.28553   -0.385136    0.441713  -0.0014111
H  3.76712   3.33949     1.46223   -0.249435    0.830363  -0.072741 
H  1.45419   2.83825     0.454917   0.0379245  -0.0658625  0.183959 
H -1.76688  -2.54192     0.14859   -0.0196492   0.191719  -0.0159234
H -3.97409  -2.89775    -0.83422    0.0316185  -0.717862  -0.195455 
36
Energy=-233.034291694 Properties=species:S:1:pos:R:3:forces:R:3
C -1.72611    5.08361   2.8051    0.622125  -0.759493   -0.383656 
N -0.597577   4.32954   2.25579  -0.0658642  0.796271   -0.378995 
C  0.743449   4.81603   2.48488  -0.25321   -0.382811    0.0519032
C -0.760175   3.17777   1.5496   -1.19883   -0.952433    0.31514  
C -1.8071     2.28888   1.92993   0.416144   0.307187   -0.339898 
C -1.99769    1.09392   1.27847   1.02863   -0.576123   -0.890179 
C -1.10888    0.664386  0.263187  2.18023    0.901392   -0.414428 
C -0.864164  -0.605437 -0.425596 -2.41788   -1.47472     0.388009 
C -1.92626   -1.34285  -0.874012 -0.0733352  1.35096    -0.189679 
C -1.94829   -2.63994  -1.49401   0.687707  -0.113065    0.0234431
C -2.88731   -3.00832  -2.46297   0.251993   0.157912    0.0730835
C -2.84977   -4.25831  -3.0185    0.609673  -0.944104   -0.495736 
C -1.78974   -5.13181  -2.67484  -1.34058    0.387821   -0.2071   
N -1.72663   -6.42801  -3.30282   0.592086  -0.351873   -0.275005 
O -2.53736   -7.27199  -2.98162   0.041865   0.333577   -0.165979 
O -0.810646  -6.59821  -4.09516  -0.501436   0.0444104   0.41696  
C -0.842583  -4.79269  -1.72291  -0.910741   0.312186   -0.493381 
C -0.957943  -3.54949  -1.13042   0.74727   -0.28557     0.103328 
C -0.0606142  1.56113  -0.107648 -0.6316     0.244373    0.725109 
C  0.0755597  2.79374   0.495913 -0.518084  -0.461888    0.140336 
H -1.88148    4.80163   3.8445   -0.100229   0.223214    0.251051 
H -2.63084    4.85338   2.23968   0.1188     0.00319928  0.0129827
H -1.5085     6.14472   2.70606  -0.051405   0.0367463   0.148033 
H  1.15567    4.24735   3.32399   0.475399  -0.195586   -0.226047 
H  1.38138    4.7765    1.5849   -0.274163  -0.0765317   0.572314 
H  0.679924   5.81811   2.83343   0.0403621  1.02038     0.0682057
H -2.4352     2.51028   2.78933   0.142871   0.0968971  -0.310575 
H -2.73717    0.423632  1.64512  -0.499278  -0.416252    0.0434254
H  0.140733  -1.03406  -0.495799 -0.381713   0.542111    0.117354 
H -2.89229   -0.824133 -0.951825  0.335618  -0.157543    0.369858 
H -3.56107   -2.27644  -2.85967  -0.405691   0.168851    0.157698 
H -3.56053   -4.55135  -3.80152   0.350877   0.0932338   0.455037 
H -0.132747  -5.55186  -1.51267   0.761017  -0.0679      0.432999 
H -0.205651  -3.22474  -0.419634 -0.184953  -0.194879    0.0424829
H  0.65293    1.26785  -0.871359 -0.224435   0.0712122   0.103253 
H  0.804391   3.48025   0.151696  0.630769   0.318838   -0.24135  
36
Energy=-232.948178715 Properties=species:S:1:pos:R:3:forces:R:3
C -6.91155   1.0013    -0.647741    0.473583   -0.717689    0.306981  
N -6.10321  -0.0414408 -0.0127392  -0.582355   -0.198601   -0.2293    
C -6.78125  -1.20061    0.521755   -0.613255    1.0456      0.252776  
C -4.74461   0.0186635  0.0354881   0.817995    0.729498   -1.27672   
C -4.04892   0.580725  -1.07398     0.00194835 -0.19365     0.681234  
C -2.67596   0.635362  -1.0993      0.960116   -0.837465    0.934877  
C -1.90169   0.0584403 -0.0634547  -0.702782   -1.92015     1.82791   
C -0.4927   -0.352694   0.141796    1.22099     2.11279    -1.98051   
C  0.480978  0.584611  -0.0734031  -0.975002    0.406864    0.583683  
C  1.90867   0.419751  -0.109204   -0.06755    -0.630691    0.360885  
C  2.78689   1.38614   -0.610386   -0.10015     0.0403142   0.350737  
C  4.13434   1.14847   -0.630039    0.871249   -0.24034     0.524002  
C  4.63128  -0.0408241 -0.0440156   0.32529     0.953693   -0.80332   
N  6.05563  -0.259809  -0.00592182 -0.357943   -0.454671    0.0550022 
O  6.75535   0.394922  -0.750553    0.0601383   0.0764486   0.133912  
O  6.45771  -1.13244    0.750809    0.0118735   0.375911   -0.252798  
C  3.78649  -1.01332    0.464771   -0.318833    0.819949   -0.511828  
C  2.42792  -0.768686   0.398999    0.405121   -0.74928     0.438683  
C -2.6089   -0.505812   1.04199    -0.612237    0.396853   -0.774858  
C -3.9868   -0.484812   1.09776     0.33291     0.346747   -0.481209  
H -6.36496   1.42027   -1.49019    -0.353707    0.0224086   0.00285826
H -7.11122   1.79701    0.0721274  -0.0504874   0.0861163   0.0597707 
H -7.8567    0.5636    -0.96115     0.0564552   0.0654886  -0.154803  
H -7.53977  -0.801102   1.2018     -0.513865   -0.415006   -0.16151   
H -7.20372  -1.87233   -0.245578    0.0518192   0.43127     0.1691    
H -6.11122  -1.74449    1.14221     0.561776   -0.631388    0.213024  
H -4.59182   0.917429  -1.95375     0.206218   -0.0282956   0.313093  
H -2.19412   0.987364  -1.97935     0.394573    0.309144   -0.42025   
H -0.194379 -1.39385    0.301338   -0.671171    0.44266    -0.129107  
H  0.167398  1.63804   -0.0564445  -0.049351   -0.433379   -0.601429  
H  2.42061   2.35914   -0.867429   -0.222784    0.164059   -0.397227  
H  4.83804   1.90881   -0.991786   -0.306369   -0.489564    0.154601  
H  4.27588  -1.88204    0.825652   -0.145105   -0.676718    0.470279  
H  1.73533  -1.48071    0.834849    0.253868   -0.00491518 -0.139508  
H -2.05684  -0.971781   1.85224    -0.106152    0.173698   -0.148013  
H -4.49248  -0.830249   1.96143    -0.256821   -0.377716    0.628991  
36
Energy=-232.446858526 Properties=species:S:1:pos:R:3:forces:R:3
C -6.22559  -2.36274  -1.63704   0.910986   0.313978   -0.267157 
N -4.81878  -2.64653  -1.9272   -0.472243  -0.341257   -0.625008 
C -4.50576  -3.46369  -3.07769  -1.02298   -0.200314    0.380765 
C -3.79937  -2.13061  -1.18803  -0.137216   1.49675     0.670371 
C -3.93431  -0.808953 -0.67242  -0.0729353 -0.51144     0.140367 
C -2.92407  -0.220404  0.049843 -0.0042044 -1.1764     -0.910704 
C -1.68093  -0.872905  0.234607 -0.935292   2.17604    -2.33693  
C -0.642249  0.176078  0.555948  1.52078   -2.12317     1.35042  
C -0.120999  1.40417   0.250997 -2.51958   -1.13989    -0.304577 
C  0.99497   2.04664   0.886206 -0.0450944 -0.391017    0.223169 
C  1.92095   1.30594   1.62803   0.364192   0.159682   -0.120154 
C  2.95768   1.93558   2.26146   0.897391   0.547565   -0.0824897
C  3.13663   3.3271    2.07056   0.0888876 -0.594849    0.818569 
N  4.24623   3.99928   2.70006   0.242797  -0.915103   -0.188205 
O  4.42612   5.17502   2.45912  -0.0672736  0.00357106  0.148012 
O  4.97792   3.30268   3.38938  -0.151905   0.470909   -0.0435391
C  2.23932   4.08563   1.33724  -0.19031   -1.07101     0.250992 
C  1.16392   3.42477   0.77452  -0.0296665  0.649821   -0.532623 
C -1.55483  -2.19571  -0.289623  0.473652   1.33244     0.870912 
C -2.60179  -2.81056  -0.943821 -0.191278   0.881079    0.50296  
H -6.84469  -2.73278  -2.45178   0.0431668 -0.019397    0.159043 
H -6.37578  -1.28579  -1.54293  -0.219087  -0.0943524  -0.0376965
H -6.48006  -2.83841  -0.692536 -0.235399  -0.0739439   0.0579687
H -5.34614  -4.15747  -3.17703   0.0533377  0.105213   -0.570345 
H -4.3072   -2.89472  -4.00253  -0.254407  -0.0866369   0.334601 
H -3.66713  -4.07488  -2.84782   0.84355   -0.396768   -0.0789595
H -4.81625  -0.214761 -0.898735  0.154439  -0.275149    0.145352 
H -3.03178   0.794947  0.34652  -0.0307276  0.48155     0.283298 
H -0.154034 -0.425074  1.32972   1.20605    0.698725    0.239446 
H -0.726588  2.05243  -0.398118  0.399496  -0.309085   -0.0649023
H  1.89176   0.235663  1.60339  -0.217347  -0.246983    0.243043 
H  3.70915   1.36491   2.82164  -0.386181   0.404389   -0.224496 
H  2.45144   5.12431   1.31343  -0.240355   0.691242   -0.399845 
H  0.468218  3.97312   0.148463 -0.0102323  0.0345554   0.18216  
H -0.615091 -2.72875  -0.183911 -0.0784157  0.137504    0.0176689
H -2.52116  -3.82048  -1.25131   0.313394  -0.618248   -0.231489 
36
Energy=-232.943343196 Properties=species:S:1:pos:R:3:forces:R:3
C -6.90958  -0.370432   0.910522   0.877878  -0.496543  -0.332815   
N -5.77721  -1.26299    1.16531   -1.42392    0.166715   0.378244   
C -6.07773  -2.59173    1.64645    0.228061   0.571934   0.875268   
C -4.48791  -0.889995   0.941058   0.327552   0.870965  -1.09829    
C -4.20726  -0.0504248 -0.175719  -0.0206655 -0.271862   0.534168   
C -2.92084   0.329527  -0.474723   1.00239   -0.733674   0.651457   
C -1.82047  -0.168393   0.264578  -0.491895  -1.47963    1.27952    
C -0.392191 -0.114174   0.0201587  0.977512   1.90679   -1.66784    
C  0.198336  0.966473  -0.576818  -1.97231   -0.518224   1.4288     
C  1.58503   1.18632   -0.883842   1.18391   -0.358619  -0.239799   
C  2.47157   1.71317    0.0610675 -0.227504  -0.370995  -0.219052   
C  3.7894    1.89715   -0.258244   1.31369   -0.420307  -0.601156   
C  4.2602    1.4527    -1.51745   -0.404056   0.62343    0.814816   
N  5.65592   1.58278   -1.85505    0.681817   0.728159   0.34781    
O  6.3728    0.619709  -1.67803   -0.253114   0.156477  -0.220007   
O  6.03529   2.68141   -2.23571   -0.281999  -0.741374   0.13194    
C  3.4072    0.922414  -2.4711     0.128667   0.598959   1.03683    
C  2.06984   0.821434  -2.13767   -0.23898   -0.40956   -0.345036   
C -2.11258  -1.01231    1.37948   -0.487191   0.46526   -0.660506   
C -3.41171  -1.32415    1.72176    0.160431   0.420005  -0.586568   
H -7.74513  -0.660443   1.54436    0.102419   0.139616   0.0482453  
H -7.21757  -0.447389  -0.133725  -0.218277   0.0762002 -0.124406   
H -6.59065   0.650141   1.1101    -0.15846    0.0616863  0.065062   
H -5.41937  -2.7558     2.50498   -0.549637  -0.306274   0.348018   
H -7.14524  -2.72849    1.89179    0.662272   0.219809   0.00326709 
H -5.78134  -3.31593    0.927166   0.0567796 -0.776021  -0.883188   
H -5.00186   0.251744  -0.85351    0.118291  -0.0208729  0.341724   
H -2.74567   0.888476  -1.36211    0.196087   0.444787  -0.419931   
H  0.226812 -0.983358   0.264735  -0.412417   0.325967  -0.0856359  
H -0.40445   1.88271   -0.650927   0.0195003 -0.437411  -0.275133   
H  2.14971   1.86069    1.07181   -0.244619   0.347509   0.18321    
H  4.50297   2.28076    0.481914  -0.348698  -0.144059  -0.432221   
H  3.86943   0.678275  -3.39368   -0.238355  -0.449276  -0.731697   
H  1.37849   0.362237  -2.83609    0.06006    0.162409  -0.000670941
H -1.29975  -1.42861    1.96635   -0.141692   0.178521  -0.0966312  
H -3.61478  -1.88044    2.59942    0.0164736 -0.530492   0.552209   
36
Energy=-232.383049939 Properties=species:S:1:pos:R:3:forces:R:3
C  1.56963    3.2008   -4.1187    0.396801  -0.435247   0.861771  
N  1.92409    2.15736  -3.15462   0.393814   0.551538  -0.0665532 
C  3.30532    1.75092  -3.02684  -0.141669   0.671699  -0.599638  
C  1.00172    1.57902  -2.33824  -1.41921    0.844099   0.538562  
C -0.0542224  2.38694  -1.82533   0.3269    -0.697757  -0.211365  
C -0.994294   1.86857  -0.967308  0.128156  -1.48877    1.14553   
C -0.89845    0.536961 -0.495143  2.65568   -2.02796    0.725316  
C -1.31561   -0.344086  0.691531 -3.34094    2.03635   -0.448929  
C -2.60308   -0.805932  0.646455  0.753518  -0.290891  -1.04704   
C -3.4041    -1.37496   1.69599   0.660488  -0.372809   0.385756  
C -4.76169   -1.68021   1.55406   0.285488  -0.190991  -0.12176   
C -5.46307   -2.2059    2.60486  -0.106932  -0.905675   0.747721  
C -4.77345   -2.5302    3.79819  -0.99744    0.221624  -0.445845  
N -5.48951   -3.14901   4.88567   0.0585354  0.528463   0.13501   
O -6.50622   -3.75593   4.61976   0.0399323 -0.0550124  0.068737  
O -5.04843   -2.97563   6.01314  -0.137779  -0.277039  -0.452558  
C -3.42861   -2.24461   3.96589  -0.589716   0.424591  -0.770099  
C -2.77223   -1.64552   2.90752   0.412038  -0.313498   0.810513  
C  0.165946  -0.263026 -1.01245  -0.133646   1.04603   -0.563587  
C  1.05846    0.240884 -1.9353   -0.390809   0.414444   0.00904718
H  1.47013    2.75461  -5.10613  -0.146678   0.0326147 -0.18662   
H  2.35492    3.95802  -4.15291  -0.0404309  0.0140089  0.0233305 
H  0.642406   3.66835  -3.79502   0.0862504 -0.0385747 -0.393288  
H  3.88384    2.46504  -3.6208    0.23563    0.018644   0.477023  
H  3.6645     1.66753  -1.9864   -0.319417   0.258106  -0.42212   
H  3.42477    0.817723 -3.52138   0.396483  -1.1737    -0.302082  
H -0.0971273  3.44948  -2.05174  -0.0763877 -0.359189   0.0247519 
H -1.71688    2.52363  -0.543848 -0.554296   0.288687   0.221751  
H -0.778583  -0.375766  1.64498   0.143526   0.396246  -0.782562  
H -3.05311   -0.923094 -0.349574 -0.0110987  0.702416   0.376979  
H -5.22576   -1.61708   0.590929 -0.189034   0.391945  -0.236134  
H -6.52071   -2.47883   2.49953   0.544222   0.167397   0.166365  
H -3.03978   -2.48412   4.92289   0.729484  -0.0927483  0.401531  
H -1.70682   -1.45467   2.97892  -0.239462  -0.0183637  0.187503  
H  0.286718  -1.28535  -0.667959 -0.0426165  0.178264  -0.116702  
H  1.78899   -0.388866 -2.37201   0.630618  -0.448943  -0.140313  
36
Energy=-232.595855528 Properties=species:S:1:pos:R:3:forces:R:3
C -0.136905   1.3845    -5.55126   0.328754  -0.258877   0.94804   
N  0.674369   0.805573  -4.4786    0.0491977  0.117916  -0.729597  
C  2.10643    0.780306  -4.66625  -0.457649  -0.88518    0.201212  
C  0.131557   0.314904  -3.33129  -1.29202    0.606135   0.553019  
C -1.00818    0.971608  -2.78305   0.215703  -0.329356  -0.264553  
C -1.57813    0.545063  -1.60753   1.3451    -0.312219  -0.532315  
C -1.00264   -0.507679  -0.855306  0.187394   2.88216   -0.15046   
C -1.50649   -0.470724   0.542778  0.154907  -2.27667    1.00049   
C -1.93734    0.356362   1.54438   0.460965   0.124797  -3.78723   
C -2.45077    0.0115133  2.84155  -0.0557147 -0.815286   0.845193  
C -3.76416   -0.438561   3.01125   0.355545  -0.173305  -0.0395332 
C -4.22256   -0.772065   4.25669   0.0595598 -0.60703    1.08739   
C -3.32156   -0.753069   5.34876  -0.917307   0.29648   -0.268727  
N -3.77553   -1.13962    6.6617   -0.676585  -0.457301  -0.479873  
O -2.94556   -1.40711    7.5057   -0.0896186  0.215658  -0.0364225 
O -4.98561   -1.2387     6.80903   0.515636   0.10707    0.186962  
C -2.01419   -0.317338   5.21022  -0.875888   0.0521145 -0.671121  
C -1.61036    0.0815738  3.95019   0.641849  -0.0224728  0.118614  
C  0.141837  -1.15649   -1.41185  -1.23827    0.26368    1.04917   
C  0.659936  -0.774869  -2.63172  -0.856745   0.368329   0.284462  
H  0.211572   2.39229   -5.76788   0.0409288  0.0622043 -0.205993  
H -1.18126    1.4337    -5.23799   0.202121  -0.0856182 -0.132856  
H -0.0599144  0.738     -6.42259   0.0488082  0.0943803 -0.25876   
H  2.53622    0.341802  -3.76048   0.123461  -0.183908  -0.436078  
H  2.40234    0.244318  -5.58475  -0.0447026  0.0454916  0.39261   
H  2.48027    1.77477   -4.69735   0.344447   1.0791    -0.346071  
H -1.40889    1.86697   -3.25194   0.10947   -0.278409  -0.0187071 
H -2.37577    1.11128   -1.19073  -0.494014   0.153008   0.201002  
H -1.47283   -1.54898    0.729044 -0.0981127 -0.0529824  1.35691   
H -2.12505    1.40536    1.27473   0.443993  -0.141467   0.164464  
H -4.3755    -0.638175   2.15487  -0.235097   0.287733  -0.275942  
H -5.24051   -1.15555    4.40128   0.53797    0.250657   0.0311663 
H -1.45513   -0.296902   6.11102   0.798199   0.0754884  0.263654  
H -0.579615   0.378454   3.78876  -0.123255   0.103282   0.0612197 
H  0.624621  -1.95933   -0.863409 -0.127963   0.0975157 -0.00574588
H  1.45501   -1.32013   -3.06935   0.618925  -0.403113  -0.105591  
36
Energy=-234.055341224 Properties=species:S:1:pos:R:3:forces:R:3
C  6.83328    0.522696   0.321847  -0.170807   -0.0601686   0.00542731
N  6.03186   -0.6422     0.56688    0.0252948  -0.0914807   0.265121  
C  6.6575    -1.75282    1.24821   -0.219849   -0.100227    0.00691905
C  4.67598   -0.574463   0.450787  -0.25725     0.0902912  -0.0261564 
C  3.98907    0.646459   0.390077  -0.0602038   0.217661   -0.111342  
C  2.62165    0.719167   0.224426   0.503498   -0.144445    0.321164  
C  1.83302   -0.434882   0.182448   0.45706    -0.274838   -0.176794  
C  0.411412  -0.419144   0.0108525 -0.390785    0.112016   -0.12897   
C -0.343743   0.690597  -0.15355   -0.127174   -0.00701401 -0.0155654 
C -1.78731    0.71864   -0.34311    0.506417    0.132401   -0.0215124 
C -2.58298   -0.426719  -0.520795  -0.109646    0.415843   -0.00859384
C -3.93215   -0.311995  -0.75534    0.123883   -0.0934042  -0.225225  
C -4.5121     0.956595  -0.864534  -0.558369   -0.984722    0.0801319 
N -5.91433    1.04528   -1.13203   -0.220012   -0.565194    0.176135  
O -6.50452   -0.0168305 -1.30805    0.0609342   0.660029   -0.0413922 
O -6.44504    2.14151   -1.13073    0.113752   -0.191761   -0.103671  
C -3.76795    2.08583   -0.651506   0.394139    0.97336     0.228465  
C -2.4195     1.9691    -0.385148   0.168812    0.365254   -0.136587  
C  2.52992   -1.6613     0.252965  -0.622633    0.218326   -0.0277434 
C  3.8912    -1.72902    0.360009   0.109641   -0.605557    0.154373  
H  7.72751    0.221579  -0.199158   0.515195   -0.101365   -0.04892   
H  7.09252    1.08523    1.2257     0.0159424  -0.0862799   0.0359052 
H  6.27255    1.15777   -0.345405   0.0503578   0.336235   -0.222112  
H  5.95864   -2.17674    1.98339    0.240028    0.0415133  -0.177184  
H  6.97432   -2.53848    0.556452  -0.103888   -0.0435623  -0.0833545 
H  7.54848   -1.41168    1.76563    0.0550018   0.13914     0.131568  
H  4.55129    1.56595    0.482717  -0.205452   -0.0038799   0.0105597 
H  2.19022    1.70054    0.207976  -0.202624    0.148717   -0.062337  
H -0.0744221 -1.38972   -0.0176178  0.122241    0.0678647   0.10464   
H  0.169509   1.65873   -0.159229  -0.442174   -0.34163     0.0517539 
H -2.13977   -1.3969    -0.501968   0.160572   -0.354368    0.0775365 
H -4.53928   -1.19641   -0.90319    0.00912276  0.156792    0.0186175 
H -4.28533    3.04189   -0.679453   0.273635   -0.0992075  -0.0488165 
H -1.80168    2.85826   -0.249665  -0.305789   -0.220132    0.0101287 
H  1.95189   -2.57743    0.214581   0.0799674   0.0445244  -0.0372122 
H  4.34954   -2.71457    0.375209   0.0111608   0.249268    0.0250421 
36
Energy=-233.239094774 Properties=species:S:1:pos:R:3:forces:R:3
C  2.95893    4.49185  -2.97232   -0.0752283  0.683778   0.293928  
N  3.32466    4.14559  -1.62767    0.544238  -0.177741  -0.1753    
C  4.04703    5.11724  -0.838222   0.275113  -0.295451   0.0423483 
C  2.76157    3.05044  -1.04454   -0.12854   -0.390623   0.188628  
C  1.6049     2.44216  -1.55276    0.015459  -0.101048  -0.13068   
C  1.05947    1.30538  -0.993474   0.209244   0.45492    0.151563  
C  1.59587    0.737798  0.166543   0.499547   0.659529  -0.398987  
C  1.0881    -0.456814  0.771949  -0.544979  -0.990893   0.0362285 
C  0.286582  -1.36658   0.173017   1.64852    0.431795  -0.266139  
C -0.0971096 -2.65756   0.752124  -1.02893   -0.0933065  0.336636  
C  0.682637  -3.77982   1.08233   -0.336203   0.927825  -0.274472  
C  0.0987533 -4.90768   1.60716   -0.402967  -0.296616  -0.13231   
C -1.28978   -4.9578    1.77165    1.34595   -0.257339   0.0987743 
N -1.84797   -6.16326   2.30235   -1.00408   -0.617298   0.879704  
O -2.0203    -6.19665   3.51749    0.248196  -0.0330194 -0.973391  
O -2.17242   -7.04857   1.53141    0.354457   0.454252   0.321094  
C -2.06564   -3.8631    1.49965   -0.79861    0.187439   0.143716  
C -1.47504   -2.72009   1.00206   -0.0767957  0.0106091 -0.277761  
C  2.75563    1.36028   0.678611  -0.578462  -0.540895   0.211445  
C  3.32579    2.45349   0.087902   0.262334   0.114848   0.350528  
H  1.90394    4.30554  -3.09083   -0.270738   0.0880339 -0.481686  
H  3.52374    3.9914   -3.76676    0.0502829 -0.145428   0.320505  
H  3.10608    5.55759  -3.04661    0.0785113  0.430749  -0.410941  
H  4.57685    4.60474  -0.0226063 -0.100533   0.412198  -0.348825  
H  4.76555    5.68905  -1.43231   -0.0205277 -0.328389  -0.0654132 
H  3.35202    5.83319  -0.41123   -0.229023   0.251697   0.271542  
H  1.11818    2.88401  -2.41184   -0.0892211 -0.321985   0.113861  
H  0.163786   0.928228 -1.44626   -0.214606  -0.236251   0.00896577
H  1.39826   -0.630016  1.79794    0.046142  -0.0855078 -0.0809856 
H  0.0147429 -1.19353  -0.874308  -0.134939  -0.18361    0.470257  
H  1.73412   -3.77516   0.9023     0.458079   0.131481  -0.0318244 
H  0.701523  -5.77411   1.84927   -0.0681952  0.0944831 -0.0189132 
H -3.12958   -3.93517   1.71262    0.149644   0.210067  -0.189554  
H -2.08073   -1.85003   0.743582   0.12169   -0.332742   0.194186  
H  3.20448    0.942327  1.57233    0.0180961  0.0209096 -0.0858574 
H  4.23661    2.85015   0.529142  -0.222934  -0.136472  -0.0908706 
36
Energy=-232.939092007 Properties=species:S:1:pos:R:3:forces:R:3
C  2.77893    5.61245  -0.0583192 -0.301889   0.462311   -0.0707091
N  1.52425    4.91652  -0.108011   0.0901896 -0.567924   -0.0345594
C  0.317674   5.67799  -0.339517   0.146517  -0.0300529   0.417164 
C  1.53349    3.56026  -0.238134  -0.0230708 -0.522081   -0.0924422
C  2.67609    2.8537   -0.639898   0.0175276  0.0668535  -0.0143687
C  2.7031     1.47734  -0.726492  -0.430815  -0.120521   -0.336719 
C  1.55743    0.712186 -0.486731  -0.708776   1.07845     1.49587  
C  1.43192   -0.722283 -0.431545   0.456607  -1.72747    -0.471741 
C  0.964868  -1.54515   0.534669  -2.12408    0.90593     0.910026 
C  0.616035  -2.99212   0.532935   1.93192    0.381788   -1.10759  
C -0.302878  -3.78619   1.24114    0.545537   0.973824   -0.243139 
C -0.243583  -5.15726   1.16988    0.369974  -0.230697    0.0553513
C  0.768497  -5.77019   0.423154  -1.2238     0.0735431   0.717296 
N  0.792443  -7.20033   0.397646   0.451658  -1.05538    -0.740751 
O  0.487884  -7.72967  -0.66745    0.179883   0.369221    0.827533 
O  1.16583   -7.80144   1.38892   -0.397811   0.383549   -0.328276 
C  1.64748   -5.01981  -0.310753   0.531391  -0.09326    -0.797254 
C  1.56804   -3.64346  -0.263629   0.208752  -0.566011   -0.177955 
C  0.407479   1.43038  -0.0910439  0.289939  -0.44494     0.0550188
C  0.401125   2.79038   0.0484995 -0.545738   0.251117   -0.0349448
H  2.90515    6.11576  -1.00304    0.524198   0.344545   -0.570649 
H  3.65625    4.994     0.161783  -0.574367   0.13923     0.0457055
H  2.67956    6.37361   0.699123   0.182742   0.407036    0.453339 
H -0.0556383  6.07325   0.615996  -0.0409879  0.0980946  -0.185346 
H  0.467202   6.50551  -1.03882    0.266298  -0.00798227  0.110775 
H -0.439601   5.03286  -0.773418  -0.0514447 -0.0530675   0.0056199
H  3.56819    3.40857  -0.897605  -0.0330284 -0.262811   -0.0395573
H  3.62037    1.03389  -1.06036    0.206302  -0.36675     0.0269002
H  1.78945   -1.15766  -1.3597     0.0345596 -0.343885   -0.095104 
H  0.573718  -1.08518   1.44909    0.205759   0.276839   -0.165502 
H -1.03943   -3.32986   1.86347   -0.356947   0.278935    0.210228 
H -0.946061  -5.76527   1.7262     0.0755036  0.0765508  -0.0732967
H  2.36867   -5.55044  -0.927885   0.0151448  0.274326    0.117973 
H  2.28285   -3.02734  -0.81146   -0.222234  -0.503837    0.187239 
H -0.497484   0.869354  0.111877   0.0936256  0.0698618   0.0265389
H -0.518059   3.26018   0.389113   0.210965  -0.0153445  -0.0826709
36
Energy=-233.131493376 Properties=species:S:1:pos:R:3:forces:R:3
C -0.1559    -5.5151    -1.33502   -0.313558   -0.304027   0.536692 
N -0.778523  -4.39137   -0.693686  -0.266477    0.197759  -0.114551 
C -1.97979   -4.61205    0.0792173  0.00273762  0.317903  -0.136051 
C -0.0951102 -3.21663   -0.59665    0.300178    0.391826  -0.051324 
C  1.29255   -3.13931   -0.78271   -0.0420945   0.0478535 -0.145077 
C  1.98082   -1.94502   -0.732661  -0.104578    0.35711    0.25127  
C  1.33323   -0.746532  -0.416796  -1.88104     0.0244312  0.426477 
C  1.84527    0.59788   -0.3089     1.68114     1.09866    0.154972 
C  1.46156    1.64249    0.459457  -1.35211    -0.837728   0.164613 
C  1.96022    3.01245    0.693201   1.51011    -0.232014  -1.02972  
C  1.64557    4.12272   -0.109801   0.188499   -0.524929   0.38261  
C  2.37044    5.28596   -0.0105922  0.100197    0.176929   0.122731 
C  3.46069    5.35177    0.863822  -1.1682      0.926755  -0.530607 
N  4.18471    6.5832     0.942109   1.06547     0.113707  -0.249203 
O  5.39774    6.46858    1.0932    -0.653263    0.255629   0.146251 
O  3.59992    7.64293    0.806508   0.0941901  -0.594521   0.0610136
C  3.75981    4.3004     1.68812    0.377804   -0.280972   0.742369 
C  3.01224    3.1437     1.61031   -0.0503202  -0.438424   0.044354 
C -0.0629618 -0.832437  -0.221813   0.288505   -0.0345532  0.101679 
C -0.749782  -2.00973   -0.328487  -0.554743    0.0951646  0.205425 
H  0.881171  -5.53502   -1.04202    0.380433   -0.365924  -0.175997 
H -0.242069  -5.55253   -2.4267    -0.0982897   0.298346   0.150161 
H -0.625511  -6.38774   -0.909669  -0.113409   -0.588281  -0.132008 
H -2.13443   -3.76927    0.767982   0.0246601  -0.394098  -0.220962 
H -2.86498   -4.72931   -0.552332  -0.0186173   0.128376  -0.100411 
H -1.88283   -5.52561    0.657106   0.0781113  -0.192148   0.236371 
H  1.84536   -4.05081   -0.966306   0.156868    0.341598  -0.0477882
H  3.04285   -1.99528   -0.870762   0.33532     0.236082  -0.0602976
H  2.74418    0.694876  -0.910089   0.229131    0.426065   0.020952 
H  0.57313    1.51249    1.08757    0.0416723  -0.307663  -0.0818368
H  0.855997   4.06217   -0.824611  -0.348005   -0.126133  -0.279889 
H  2.13208    6.13486   -0.639253   0.0651948  -0.0475655  0.109862 
H  4.57371    4.43276    2.39704   -0.120976   -0.248899  -0.137386 
H  3.25814    2.28127    2.23193   -0.0246469   0.333933  -0.154798 
H -0.600051   0.0784914  0.0161607 -0.00882966 -0.173146  -0.127802 
H -1.82821   -1.9807    -0.19519    0.198919   -0.0771043 -0.0820962
36
Energy=-233.242804423 Properties=species:S:1:pos:R:3:forces:R:3
C  0.47962   -4.19366  -3.91932    0.466058  -0.0651342 -0.488142 
N  1.59098   -3.46794  -3.37185    0.213877   0.220229   0.746407 
C  2.90515   -3.65896  -3.94253   -0.188326  -0.166187  -0.0851022
C  1.34381   -2.41654  -2.54122   -0.116093   0.409297   0.303114 
C  0.0830667 -1.80866  -2.45649   -0.0602435 -0.146746  -0.0743694
C -0.1835    -0.775596 -1.58225    0.352764   0.404564  -0.0892025
C  0.821184  -0.226316 -0.779497   1.20229   -1.45815    0.607859 
C  0.723764   0.781774  0.247166  -0.887245   1.28491    0.493094 
C  1.33604    0.917155  1.44533    1.82684   -0.236811  -1.40779  
C  1.36845    2.10362   2.32882   -1.51801   -0.301322   0.181501 
C  2.36691    3.01839   2.70668   -0.416284  -0.856574  -0.353482 
C  2.11059    3.98372   3.65054   -0.0537508 -0.114434   0.356819 
C  0.859523   4.02842   4.27538    0.772456   0.657338  -0.169618 
N  0.623822   5.03143   5.26742    0.531804   0.535256   0.302408 
O  1.618      5.47793   5.83278   -0.691379  -0.169559  -0.20201  
O -0.516464   5.40922   5.46842    0.331785  -0.284698  -0.0177712
C -0.143064   3.17793   3.89356   -0.970371  -0.24238   -0.108607 
C  0.105282   2.22906   2.92359   -0.316631   0.142196   0.276949 
C  2.09095   -0.837185 -0.875883  -0.266614   0.103574   0.149925 
C  2.33626   -1.89815  -1.7025     0.573839  -0.0220081 -0.0599759
H  0.048392  -3.58812  -4.69979   -0.660931   0.139924  -0.519222 
H -0.293406  -4.4978   -3.2048     0.415582   0.259152   0.0838679
H  0.89723   -5.0704   -4.38823   -0.0402466 -0.517174  -0.114637 
H  2.84949   -3.60166  -5.03898    0.0610469  0.0275239  0.141989 
H  3.62779   -2.92301  -3.57874   -0.390317  -0.0253178 -0.194703 
H  3.28279   -4.63644  -3.65993    0.144956  -0.349249  -0.0521868
H -0.708831  -2.15844  -3.1051    -0.0102882  0.0678744  0.159435 
H -1.17472   -0.367698 -1.60694   -0.269424   0.218715   0.245269 
H  0.0287447  1.55182  -0.0735165 -0.128756   0.365228   0.351949 
H  2.06207    0.149253  1.73506   -0.189015   0.111566  -0.0655042
H  3.34344    2.95343   2.28218    0.382282  -0.034139  -0.304412 
H  2.88602    4.67897   3.94713   -0.142041  -0.0442862 -0.0178417
H -1.11569    3.3039    4.3633     0.142036  -0.211047  -0.0983154
H -0.669075   1.51763   2.6322     0.182778   0.351151   0.154756 
H  2.89249   -0.443426 -0.261582  -0.0674304 -0.100673  -0.1047   
H  3.33413   -2.32911  -1.69073   -0.216998   0.0473944 -0.0277546
36
Energy=-233.503702635 Properties=species:S:1:pos:R:3:forces:R:3
C  4.63455   1.13781   4.63906  -0.400947    0.0456518  0.544888  
N  3.64618   0.171318  4.25096   0.0559391  -0.327407  -0.129435  
C  3.1868   -0.76583   5.25097   0.4371     -0.208172  -0.175699  
C  2.97475   0.325968  3.07549  -0.103584    0.0924475 -0.313582  
C  2.94677   1.54502   2.38317  -0.0492617  -0.0275979 -0.211999  
C  2.30844   1.69261   1.16937  -0.462871   -0.0734521  0.0652427 
C  1.5856    0.641414  0.596648  0.16942    -1.91898    0.232998  
C  0.909829  0.560637 -0.675753 -0.261933    1.42886   -0.608212  
C  0.477105 -0.487667 -1.41238   0.503926   -0.389981   0.325056  
C -0.184859 -0.471987 -2.71223  -0.194466    0.472937   0.477501  
C -0.103001  0.624137 -3.58877  -0.303264   -0.336661   0.0444224 
C -0.848229  0.654317 -4.74296  -0.0842456   0.0655844 -0.0171595 
C -1.73135  -0.39324  -5.02634   0.397114    0.987276  -0.589357  
N -2.51006  -0.312056 -6.22335   0.235201   -0.0895392 -0.683792  
O -1.96769   0.199185 -7.19898  -0.459688   -0.123238   0.586015  
O -3.63058  -0.789355 -6.22379   0.283665    0.0897004  0.0651338 
C -1.79652  -1.49189  -4.21208  -0.247679   -0.819954   0.34019   
C -1.02494  -1.53581  -3.06945   0.0951065  -0.269075   0.391524  
C  1.61028  -0.581265  1.30319   0.106609    0.112848   0.047582  
C  2.29183  -0.738717  2.47784  -0.292528   -0.517098   0.10456   
H  4.53986   2.00044   3.99979   0.493941    0.119607   0.0550732 
H  5.67087   0.781954  4.64434  -0.239713   -0.253524  -0.128423  
H  4.35759   1.44541   5.63487   0.270478    0.343949   0.658624  
H  4.0431   -1.32722   5.6512   -0.200471    0.110124  -0.00259503
H  2.65706  -0.279375  6.07493   0.142416    0.229045   0.0446366 
H  2.48974  -1.46323   4.79746   0.0697751  -0.0466911  0.121829  
H  3.4388    2.40376   2.81977  -0.233373    0.0674106 -0.388998  
H  2.33023   2.67023   0.729714 -0.0557307   0.202334  -0.363885  
H  0.708651  1.56658  -1.03137  -0.0731351   0.0368997 -0.489243  
H  0.656537 -1.49441  -1.01868  -0.161082    0.289975  -0.221484  
H  0.520004  1.4568   -3.35091   0.322516    0.25249    0.121347  
H -0.790909  1.50582  -5.40953  -0.0434612  -0.139545   0.00824149
H -2.44813  -2.30691  -4.51817   0.0982592   0.10106    0.285944  
H -1.09043  -2.38556  -2.38805  -0.00242027  0.181697  -0.320925  
H  1.06798  -1.4213    0.884688  0.16158     0.103813   0.235397  
H  2.28538  -1.72305   2.93901   0.026807    0.2072    -0.111415  
36
Energy=-232.845459964 Properties=species:S:1:pos:R:3:forces:R:3
C  6.82827    0.513186   0.840444     0.313904   -0.570031   -0.00638252
N  6.08545   -0.113816  -0.216287     0.097934    0.402145   -0.279822  
C  6.8131    -0.850726  -1.22456     -0.108438    0.0627089  -0.0196007 
C  4.73291   -0.238986  -0.109377    -0.555196    0.0730519   0.0968641 
C  4.06158   -0.0980926  1.11359      0.0204963  -0.0261857  -0.0963076 
C  2.68841   -0.17656    1.21771      0.00409979 -0.243656   -0.352581  
C  1.89222   -0.477731   0.108256     1.62575     0.944462   -0.373379  
C  0.456109  -0.482991   0.0913901   -2.33138     0.146008    0.3233    
C -0.393797   0.56771    0.141371     0.484481    2.1308     -0.650183  
C -1.86659    0.754611   0.000752202  0.594751   -2.40913     0.722628  
C -2.71148    1.84384    0.276878     0.897121   -0.509936   -0.135157  
C -4.07275    1.67184    0.35293     -0.254907   -0.256443    0.209181  
C -4.62025    0.393358   0.200237    -0.150862    1.0165     -0.28869   
N -6.0392     0.237962   0.291754    -0.898566    0.357469    0.612644  
O -6.55155    0.6211     1.33966      0.244662   -0.229168   -0.736528  
O -6.65518   -0.215605  -0.655992     0.471973   -0.00131329  0.418017  
C -3.82369   -0.675066  -0.113238     0.119938   -0.851365   -0.569415  
C -2.46012   -0.495964  -0.220289    -0.519298   -0.352695   -0.0288546 
C  2.57514   -0.627222  -1.11894     -0.826439   -0.142518    0.42995   
C  3.93128   -0.492297  -1.22756      0.312387   -0.275657   -0.408152  
H  6.18764    0.603824   1.7025       0.249237    0.400698    0.171467  
H  7.27496    1.48354    0.596532    -0.207841   -0.0963551  -0.252271  
H  7.60934   -0.185763   1.09416      0.68284    -0.0467889   0.403186  
H  6.60692   -1.92563   -1.12125      0.043006    0.114034   -0.132354  
H  6.55626   -0.529609  -2.23802     -0.0540851  -0.030553    0.0623664 
H  7.87847   -0.683401  -1.10243      0.0647178   0.0105015   0.0981584 
H  4.64218    0.0724174  2.01023     -0.434238   -0.0716158   0.055043  
H  2.27343   -0.0724475  2.20079     -0.372414    0.0848148   0.152107  
H  0.0433755 -1.48651    0.0530211   -0.0796754  -0.113212   -0.0875315 
H  0.0406789  1.57367    0.141724     0.502878   -0.251935    0.268572  
H -2.29935    2.81116    0.457148     0.252133    0.423704    0.0272504 
H -4.71895    2.51131    0.577337     0.0570156  -0.112922   -0.0315953 
H -4.31093   -1.63108   -0.289791     0.268249    0.0666638   0.0765799 
H -1.80433   -1.34195   -0.432225    -0.530282    0.28335     0.0152684 
H  1.98928   -0.852584  -2.00261      0.0492995   0.0857187   0.0368135 
H  4.3724    -0.590967  -2.21615     -0.033253   -0.0111455   0.26941   
36
Energy=-233.44262129 Properties=species:S:1:pos:R:3:forces:R:3
C  5.62324   3.15492   -1.57811    0.420787   0.295173   0.230917 
N  5.46497   2.45135   -0.336771  -0.653666  -0.32515   -0.027738 
C  6.33867   2.77605    0.767976   0.162583   0.0570919 -0.285278 
C  4.32465   1.73414   -0.132435  -0.370589  -0.252896   0.103442 
C  3.18037   1.90396   -0.924888  -0.0651018 -0.0219163 -0.155708 
C  2.04083   1.14629   -0.751805   0.370031   0.334856   0.306695 
C  1.94129   0.210579   0.282627   0.814153   0.23241   -0.107437 
C  0.782435 -0.597488   0.516859  -1.56017   -0.747422  -0.321403 
C -0.387811 -0.49576   -0.153206  -0.0793915  1.15279   -0.664052 
C -1.68927  -1.19918   -0.13454    0.776501  -1.22218    1.2948   
C -2.82491  -0.791787   0.587176   0.509866  -0.185065  -0.413931 
C -3.87127  -1.65849    0.793035  -0.0551568 -0.125225   0.0704421
C -3.787    -2.97271    0.320486  -0.779543   0.639658   0.329619 
N -4.88145  -3.85971    0.567679  -0.639785   0.21101    0.303922 
O -5.74307  -3.45792    1.34457    0.40436   -0.488229  -0.432182 
O -4.92139  -4.92489   -0.0215379  0.0869626  0.279574   0.246219 
C -2.71212  -3.38042   -0.422961   0.432386  -0.462956  -0.781994 
C -1.67577  -2.50033   -0.655974   0.324256  -0.0934135 -0.102608 
C  3.09404   0.0504895  1.08282   -0.77073   -0.291756  -0.109083 
C  4.24122   0.763573   0.871634   0.349676  -0.0332628  0.472854 
H  5.51052   4.20617   -1.36853   -0.20541    0.770009  -0.300532 
H  4.94415   2.85414   -2.38369    0.337051  -0.0962791  0.486091 
H  6.64262   2.99892   -1.89356    0.481324  -0.0695424 -0.41884  
H  6.9247    3.67506    0.52931   -0.221099  -0.270504   0.0708962
H  5.79165   2.93881    1.70096   -0.146181   0.104345  -0.198551 
H  7.01896   1.94866    0.942814   0.379191  -0.137206   0.0585786
H  3.18885   2.66154   -1.69699   -0.208313  -0.118172   0.0772732
H  1.21399   1.36582   -1.39807   -0.241246  -0.100988  -0.121007 
H  0.886938 -1.373      1.26953   -0.0691092  0.114936   0.0668723
H -0.46143   0.268569  -0.934946   0.266221   0.120214   0.2348   
H -2.87231   0.188311   1.00575    0.0611626  0.443158   0.125454 
H -4.73908  -1.34429    1.35945    0.0804526 -0.100884  -0.0772352
H -2.73216  -4.391     -0.82403    0.211873   0.18421    0.0894258
H -0.793392 -2.81748   -1.21409   -0.321938   0.0271747  0.175599 
H  3.05663  -0.6727     1.88934    0.0469036  0.0254716 -0.067022 
H  5.09297   0.554343   1.5138    -0.128314   0.150966  -0.159295 
36
Energy=-233.250420253 Properties=species:S:1:pos:R:3:forces:R:3
C  6.40353   2.23255   -0.402042   0.522791  -0.325453   -0.0842306 
N  5.88619   1.0343    -1.00039   -0.388174  -0.0106597  -0.390088  
C  6.80007   0.15386   -1.69243   -0.0985453  0.355275   -0.200775  
C  4.63549   0.616625  -0.657224  -0.515957  -0.218162    0.178962  
C  3.9676    1.10272    0.475837   0.238636   0.166448   -0.0312633 
C  2.68315   0.718323   0.799839   0.0823515 -0.277086   -0.260125  
C  2.00133  -0.243002   0.0471766  1.13667    0.895612   -0.914455  
C  0.638908 -0.633208   0.269599  -2.20808   -0.127892    0.759067  
C -0.448118  0.168645   0.334539   1.14391    0.904001    0.202323  
C -1.87179  -0.0566046  0.634754  -0.103931  -1.62459    -0.221439  
C -2.35505  -0.3677     1.9178     0.193688   0.0789991  -0.665841  
C -3.63834  -0.828244   2.08953   -0.32043   -0.0406518  -0.0691148 
C -4.457    -1.03376    0.973673   0.164788   0.0933209   1.24695   
N -5.77597  -1.54018    1.19683   -1.03328    0.219654    0.0896909 
O -6.48078  -0.912808   1.98234    0.602843  -0.598917   -0.404362  
O -6.13959  -2.51725    0.567145   0.218781   0.383756    0.190578  
C -4.02558  -0.696604  -0.281123  -0.241577   0.141202   -0.769427  
C -2.74782  -0.204836  -0.449535   0.451352   0.179526   -0.196527  
C  2.68281  -0.735271  -1.08773   -0.656121  -0.186329    0.544157  
C  3.93398  -0.309053  -1.43705    0.176292  -0.315924   -0.290452  
H  6.74073   1.98053    0.590197   0.241985   0.284414    0.789027  
H  5.71568   3.0846    -0.363538  -0.0637401 -0.45621    -0.183233  
H  7.2748    2.50277   -0.977213   0.316353   0.367666   -0.220542  
H  7.17597   0.651476  -2.59779    0.0482766 -0.13892     0.131972  
H  7.64631  -0.151371  -1.07043    0.0440966  0.205289    0.13039   
H  6.27835  -0.753264  -1.98029    0.070386   0.030833   -0.0277196 
H  4.48063   1.80062    1.12382   -0.131134  -0.0387886  -0.0173623 
H  2.26789   1.13425    1.69654   -0.373585   0.0324063   0.163109  
H  0.508575 -1.70143    0.413708  -0.200564  -0.0763797  -0.0608165 
H -0.302437  1.2388     0.149386   0.322543  -0.14727    -0.0323733 
H -1.71854  -0.274322   2.76878    0.342575   0.0752352   0.29021   
H -4.00274  -1.07772    3.07828   -0.0123973  0.0333283  -0.123174  
H -4.72877  -0.811594  -1.1026     0.33605   -0.00990407 -0.00644584
H -2.37213   0.0342728 -1.44571   -0.213597  -0.0775053   0.288715  
H  2.18144  -1.47574   -1.70028    0.0227725  0.0968101  -0.00797209
H  4.37245  -0.715841  -2.34473   -0.116027   0.126864    0.172584  
36
Energy=-233.610848662 Properties=species:S:1:pos:R:3:forces:R:3
C -3.85027  -2.95467    0.268406    0.180999     0.0293995  0.0793221 
N -3.4109   -1.59602    0.411189   -0.254186     0.0274207  0.261108  
C -4.29548  -0.679027   1.09366     0.124108     0.118944  -0.00695033
C -2.10496  -1.26994    0.199811    0.389663    -0.0137921 -0.0587489 
C -1.09168  -2.23717    0.13723     0.0572567    0.0244257 -0.113677  
C  0.22387  -1.91536   -0.124181    0.114557     0.331036   0.0378552 
C  0.631108 -0.585365  -0.268328   -1.25187      1.09564    0.433272  
C  1.941    -0.0354773 -0.513136    1.59478     -0.562515  -0.234305  
C  2.61591   0.944486   0.129503   -0.983429     0.373555   0.0982683 
C  3.96609   1.45426   -0.0984524   0.0516612   -0.732487  -0.295842  
C  4.55392   1.47955   -1.37529     0.162341    -0.0397987  0.455793  
C  5.87925   1.80861   -1.5291      0.0735847   -0.16686   -0.0510487 
C  6.66324   2.07595   -0.401504    0.198393     0.136607  -1.12244   
N  8.04521   2.39128   -0.592283    0.138859     0.299992  -0.57259   
O  8.4277    2.493     -1.7545      0.0611743   -0.0994789  0.712563  
O  8.74461   2.57965    0.386873   -0.140781    -0.127737  -0.218803  
C  6.10444   2.10142    0.848053   -0.236621     0.184303   0.956275  
C  4.76646   1.80147    0.998784   -0.374033    -0.0476119  0.35422   
C -0.392759  0.384757  -0.195462    0.363744    -0.135207   0.173982  
C -1.70436   0.0565431  0.00728976 -0.427166     0.48861    0.13005   
H -4.6541   -2.98762   -0.448899   -0.576494    -0.0796819 -0.181145  
H -4.16154  -3.42415    1.20825     0.0133575    0.122956  -0.0183307 
H -3.02455  -3.50751   -0.150541   -0.14789     -0.406412  -0.121411  
H -3.8055   -0.295312   1.9999     -0.156622     0.0480229 -0.142154  
H -4.5902    0.161591   0.459093    0.100191     0.0180926 -0.0142467 
H -5.20801  -1.19327    1.37785     0.000188916 -0.134289   0.0474024 
H -1.34971  -3.27399    0.306276    0.363828     0.086194   0.0190361 
H  0.925144 -2.72631   -0.133492    0.387003    -0.0809757 -0.0844221 
H  2.45486  -0.605824  -1.28093     0.413904     0.0435671 -0.0298191 
H  2.09245   1.48388    0.926864    0.120706    -0.337596  -0.0510115 
H  3.98096   1.21617   -2.23575    -0.330606    -0.0476878 -0.29815   
H  6.33097   1.81556   -2.51325     0.0153144    0.0389158  0.150518  
H  6.74519   2.3841     1.67995    -0.251529    -0.178391  -0.0345408 
H  4.31101   1.77955    1.99012     0.21422      0.0829111 -0.271095  
H -0.115539  1.42619   -0.311454   -0.0738146   -0.110886  -0.0350143 
H -2.4326    0.863511   0.0171433   0.0652071   -0.249186   0.0460794 
36
Energy=-233.591366888 Properties=species:S:1:pos:R:3:forces:R:3
C  0.395634    1.10554   5.42835    0.692592   0.466128   -0.964443 
N  0.00446315  1.94295   4.29515   -0.187619   0.223548    1.15889  
C -0.844937    3.09233   4.55835   -0.649024  -0.996083    0.0642555
C  0.257684    1.54097   3.02206   -0.620887   1.06387    -0.522825 
C  1.48899     1.02316   2.6612     0.494275  -0.327395   -0.752458 
C  1.77811     0.678629  1.361     -0.65419   -0.031059    0.0859977
C  0.832793    0.783051  0.320341   0.321117   0.366378    0.920901 
C  1.0976      0.245463 -0.981883  -0.990396   0.769753   -0.0371091
C  2.04522    -0.62026  -1.31519    0.916342  -0.596514   -0.322059 
C  2.22699    -1.24675  -2.59863   -1.22169    0.293864   -0.224477 
C  1.43046    -0.910962 -3.72282    0.53097   -0.672932   -0.113236 
C  1.61218    -1.57509  -4.91769    0.574001  -0.00742316  0.78918  
C  2.60043    -2.56343  -4.99607   -0.398886   0.568003    0.377725 
N  2.88894    -3.19181  -6.21046    0.740208  -0.786857    0.366063 
O  2.45361    -2.72006  -7.21099   -1.0567     0.99742    -1.86558  
O  3.60233    -4.17324  -6.20449    0.346692  -0.542846    0.26941  
C  3.36838    -2.90011  -3.90193    0.29644   -0.62493     0.380313 
C  3.1213     -2.30835  -2.69049    0.998007   0.390168    0.304478 
C -0.35733     1.43818   0.688848  -0.824043  -0.424524   -0.460733 
C -0.653751    1.82711   1.97975    0.53138   -0.73193    -0.171409 
H -0.505403    0.790351  5.91075   -0.481319   0.0320876   0.819786 
H  1.12619     1.60171   6.12119   -0.738208  -0.375686   -0.553107 
H  0.822738    0.198918  4.99341    0.294781   0.124971    0.260713 
H -1.20901     3.45203   3.61097    0.0853224  0.449801   -0.163573 
H -1.76308     2.83919   5.14298    0.69573   -0.00410876 -0.0615366
H -0.284401    3.86684   5.05801    0.146263   0.20411     0.290238 
H  2.29884     0.927284  3.34819    0.107767  -0.056795    0.621653 
H  2.75866     0.309651  1.19061    0.53593   -0.253268   -0.371581 
H  0.419959    0.526933 -1.77145   -0.367669   0.176609    0.0719018
H  2.78211    -0.942819 -0.610542   0.159316  -0.0965639   0.539761 
H  0.667273   -0.16215  -3.68311   -0.0538814  0.263299    0.157094 
H  1.05311    -1.31006  -5.77696   -0.388979   0.0469738  -0.597762 
H  4.12943    -3.66111  -4.04985   -0.124031   0.105299    0.2077   
H  3.74904    -2.51552  -1.81513   -0.325185  -0.147435   -0.444595 
H -1.18224     1.51283  -0.0337527  0.559577   0.129687    0.0899215
H -1.63071     2.22489   2.20466    0.0559998  0.00438335 -0.149497 
36
Energy=-233.154194207 Properties=species:S:1:pos:R:3:forces:R:3
C -0.758078 -0.202248  -5.28164   1.09702    0.44024    0.468082 
N  0.448872 -0.830102  -4.74542  -0.0537957 -0.144901  -0.631232 
C  1.14294  -1.80416   -5.57184   0.373677   0.288035   0.519595 
C  0.773073 -0.695542  -3.43269   0.975567  -0.747736   0.0214812
C  0.718116  0.533248  -2.79904   0.223756   0.368909   0.847125 
C  1.11084   0.692573  -1.49015  -0.0545357 -0.670889   0.0748458
C  1.54884  -0.384552  -0.692999 -0.068436   0.0677029 -1.16027  
C  1.77502  -0.274008   0.719055  0.0714074 -0.422873   0.459755 
C  1.49396   0.788102   1.46167  -0.222481   1.85629   -0.0979566
C  1.55935   1.05099    2.8853    1.51337   -1.20248    0.579732 
C  2.40911   2.00157    3.50607  -0.621663  -0.60467   -0.0419709
C  2.52164   2.0298     4.88024  -0.939546  -0.4593    -0.283177 
C  1.77335   1.12017    5.63671   0.0684856  0.535283  -0.999295 
N  1.75183   1.16963    7.03336   0.584627   1.51063    0.632199 
O  1.84405   0.152982   7.64248  -0.134588  -2.01081    0.7971   
O  1.69841   2.25496    7.57316  -0.0688784  0.650406  -0.144801 
C  0.955396  0.18741    5.03574  -0.170585  -0.648553   0.372683 
C  0.918879  0.0962722  3.66857  -0.966831   0.0541614 -0.123368 
C  1.72443  -1.58871   -1.40049  -0.327146  -0.74212    0.557082 
C  1.37296  -1.76188   -2.72414  -0.485738   0.573727   0.424489 
H -1.48765  -0.973783  -5.40967  -0.586887  -0.463036  -0.669218 
H -0.573039  0.399649  -6.21083  -0.134494  -0.649911   0.781363 
H -1.14303   0.428606  -4.47703   0.0360786  0.220486  -0.340552 
H  1.53899  -1.25497   -6.40909   0.0861777  0.129222  -0.707088 
H  2.03549  -2.26052   -5.07792  -0.934788   0.437921  -0.153903 
H  0.471786 -2.57444   -5.91819  -0.18578   -0.4024    -0.13642  
H  0.437709  1.43046   -3.30243  -0.323701   0.211109  -0.479709 
H  1.04677   1.68086   -1.10825   0.0327475  0.522836   0.474913 
H  2.16163  -1.12891    1.24963   0.117041  -0.36764   -0.137361 
H  1.12984   1.69483    1.02712  -0.141765   0.437675  -0.925515 
H  2.99259   2.70243    2.94654   0.0276112  0.106006  -0.410057 
H  3.12115   2.75802    5.36132   0.44885    0.392422   0.373714 
H  0.390404 -0.468038   5.69253   0.0541137 -0.0348614 -0.249815 
H  0.238882 -0.598519   3.16052   0.455072   0.155848   0.364188 
H  2.00158  -2.50272   -0.856452  0.166929   0.549303  -0.115449 
H  1.43551  -2.74315   -3.16738   0.0891133  0.0639641  0.0588116
36
Energy=-232.917753872 Properties=species:S:1:pos:R:3:forces:R:3
C  4.68186   2.09179    3.98068  -0.826085    -0.127182  -0.708548 
N  3.29019   1.65075    4.0665    0.934061     0.401101   0.88206  
C  2.67574   1.5692     5.38108  -0.138818    -0.84364   -0.490076 
C  2.67281   1.13095    2.97328  -1.29794     -0.327045   0.507553 
C  2.78499   1.72808    1.73017  -0.453416    -0.0534086 -0.59109  
C  2.10792   1.24995    0.632092 -0.548132    -0.958078  -0.279978 
C  1.29552   0.0989304  0.683638  0.854431    -1.39151    1.66914  
C  0.842786 -0.826489  -0.382071 -0.180108     1.87165   -0.599332 
C  0.149979 -0.212117  -1.33134  -0.838062     0.213731  -0.618409 
C -0.338415 -0.747931  -2.57666   0.342211    -1.7056    -0.232387 
C -0.850056 -2.067     -2.67311   0.301982     0.552648  -0.620655 
C -1.20822  -2.57768   -3.90304   0.118535     0.94057    0.0512454
C -1.07157  -1.76631   -5.03556   0.0840506   -0.129881   0.961295 
N -1.51625  -2.20429   -6.28587   0.459372     0.705377  -0.889691 
O -2.31184  -3.08647   -6.32942  -1.38441     -1.77164    0.153489 
O -1.10234  -1.64489   -7.27981   0.391103     0.409281  -0.273341 
C -0.563717 -0.487865  -4.94658   0.422264     0.387976  -0.470191 
C -0.117669 -0.016552  -3.73923  -0.634024     1.0114     0.353871 
C  1.09189  -0.402846   1.98292   0.430149    -0.816124   0.280446 
C  1.73102   0.084711   3.10514   0.363461     0.281412  -0.452557 
H  5.15946   1.76412    4.87983   0.464275     0.30291    0.638046 
H  4.79936   3.1907     3.78443  -0.0958752   -0.89642    0.28385  
H  5.13493   1.50094    3.18118   0.150242     0.394238  -0.206666 
H  1.71447   2.0485     5.30568  -0.494824     0.38318    0.164426 
H  2.45273   0.52631    5.71501   0.537776     0.52565   -0.106997 
H  3.28529   2.07478    6.1136    0.12625      0.0339576  0.0905314
H  3.34065   2.62356    1.56778   0.488656     0.280998   0.226386 
H  2.24948   1.79447   -0.267977  0.011842     0.0782482 -0.828803 
H  1.06799  -1.86501   -0.562636  0.377798     0.0259026  0.825213 
H -0.145746  0.811095  -1.23566   0.261694     0.648779   0.28377  
H -0.958457 -2.70489   -1.821    -0.0195346    0.0840006  0.409825 
H -1.62813  -3.546     -3.98776  -0.209201    -0.669793  -0.164968 
H -0.510422  0.0860205 -5.86746   0.123859     0.0156367  0.231031 
H  0.241646  1.01363   -3.62581  -0.000228157 -0.527444  -0.216715 
H  0.525977 -1.33474    2.12263   0.0277103    0.543118  -0.218066 
H  1.60775  -0.421089   4.04972  -0.151065     0.126001  -0.0437087
36
Energy=-232.03501856 Properties=species:S:1:pos:R:3:forces:R:3
C  4.84752  -3.22036   3.06848  -0.996143   0.606285    0.323755  
N  3.47664  -3.39574   2.59044   0.890665  -0.951765    0.676033  
C  2.89821  -4.72569   2.68622  -0.202035   0.283783   -0.919486  
C  2.86343  -2.41919   1.87156  -1.12655   -0.612343   -0.322178  
C  2.91442  -1.09394   2.266    -0.676011   0.641135   -0.0830825 
C  2.23925  -0.107831  1.58444  -0.114807  -0.0693186  -0.898464  
C  1.49193  -0.367515  0.417579  2.37676   -0.380468   -1.87834   
C  1.39319   0.606208 -0.797712 -1.53238   -0.121268    2.76297   
C  0.113697  0.882551 -1.01004  -2.30399   -0.0878302  -0.425465  
C -0.585921  1.98463  -1.64469   1.13845   -0.0688138  -1.84713   
C -1.75596   1.90773  -2.44226   0.677621   0.341496    0.47019   
C -2.19568   3.02074  -3.12759   0.767369   0.26461     0.574967  
C -1.47724   4.21582  -3.00416  -0.079856  -0.947785    0.556297  
N -1.92788   5.39945  -3.5949   -0.507235   1.02379     0.655086  
O -2.28553   5.36106  -4.72791  -0.613476  -0.349553   -2.10441   
O -1.9828    6.40877  -2.92376   0.399452   0.1301      0.544341  
C -0.333095  4.29068  -2.23894   0.440885   0.589894    0.100256  
C  0.156855  3.16082  -1.63714   0.0122775  0.604394    0.852068  
C  1.34575  -1.73587   0.121591  0.124558  -0.0685957  -0.850623  
C  1.9831   -2.74549   0.814433  0.209211   0.597022    0.339872  
H  5.50012  -3.65544   2.34133   0.757138  -0.683513   -0.149825  
H  5.01003  -3.6104    4.10838  -0.209452   0.291495   -1.01984   
H  5.03658  -2.14545   3.0198    0.159579  -0.133593    0.394231  
H  2.00243  -4.6304    3.27611  -0.475315  -0.160556    0.470898  
H  2.55651  -5.1455    1.70853   0.630396   0.153605    0.566174  
H  3.58666  -5.40423   3.16512   0.15672   -0.0909893  -0.00424278
H  3.41677  -0.773641  3.15035   0.397888  -0.123818    0.386088  
H  2.33031   0.871469  1.98362   0.0133316  0.823277   -0.0718636 
H  2.10024   1.29903  -1.22422   0.668942  -0.566589    0.471374  
H -0.664491  0.243208 -0.650542 -0.0539475 -0.895625    0.676846  
H -2.31702   1.00353  -2.55349  -0.0174893 -0.377228    0.194905  
H -3.08853   2.99104  -3.69601  -0.529038   0.00989232 -0.477636  
H  0.1545    5.25942  -2.17569   0.0782571 -0.221251    0.0678134 
H  1.03379   3.19872  -0.979265 -0.339701   0.12281    -0.538831  
H  0.834622 -2.03992  -0.802804  0.0479652  0.316559    0.451252  
H  1.90921  -3.76197   0.461488 -0.170033   0.110754    0.0559959 
36
Energy=-231.700613207 Properties=species:S:1:pos:R:3:forces:R:3
C  6.62928   1.4502    -0.0410416 -0.152719     0.399322   -0.892258 
N  5.78385   1.10354   -1.18471    0.201154     0.610118    0.515234 
C  6.18821   1.45357   -2.53593   -0.0570718    1.08793     0.793408 
C  4.52862   0.648657  -0.931834  -0.686382    -0.14634    -1.46434  
C  4.29233  -0.31768    0.0298444 -0.416749    -0.6423      0.194781 
C  3.03576  -0.834944   0.244903   0.448408     0.541805   -0.694275 
C  1.90011  -0.387272  -0.460368   0.582692     0.378956    2.79979  
C  0.698074 -0.696086   0.453518   0.0983505   -0.386969   -3.49425  
C -0.355651  0.0763977  0.680427   0.221952     1.20721    -1.42048  
C -1.7517   -0.293704   0.793588  -1.00917     -0.321548    0.991395 
C -2.77448  -0.190289  -0.183269   0.823302     0.00718449  0.863749 
C -4.06187  -0.57674    0.125115   0.472156    -0.251041    1.00715  
C -4.32599  -1.08229    1.4035     1.23455      0.278776   -0.8166   
N -5.58406  -1.58524    1.74632   -0.919361    -1.50326    -0.418828 
O -6.45775  -0.810936   1.9704    -1.23195      1.54328     0.400053 
O -5.75483  -2.78647    1.75255    0.518531    -0.303845    0.0818234
C -3.33641  -1.1732     2.35887   -0.416865    -0.122588    0.691972 
C -2.08032  -0.698811   2.0832     0.407504    -0.849699    0.111715 
C  2.1918    0.491016  -1.52099   -1.56319      0.671404    0.500082 
C  3.45108   0.993904  -1.7796    -0.0953631   -0.511459    0.872102 
H  7.42446   0.734931  -0.0436288  0.638024    -0.600551    0.68476  
H  6.10907   1.53996    0.949541   0.324516    -0.250145   -1.2408   
H  7.09207   2.39757   -0.327177  -0.00117215   0.296495    0.464007 
H  5.29657   1.53129   -3.1346    -0.000172935 -0.219629   -0.380156 
H  6.6696    2.45984   -2.60336   -0.0601492   -0.664892    0.280381 
H  6.8421    0.697588  -2.94171    0.352296    -0.199323   -0.112998 
H  5.07214  -0.762511   0.605211   0.622866     0.181506    0.230468 
H  2.96955  -1.58531    0.992715  -0.360505    -0.421639    0.520692 
H  0.520159 -1.75821    0.49912    0.0747912   -0.378576    0.168412 
H -0.277969  1.14295    0.683259   0.447104     0.731221   -0.474668 
H -2.59489   0.197099  -1.1643     0.359652     0.0373976  -0.245943 
H -4.82869  -0.542679  -0.60425   -0.527159     0.0946993  -0.442373 
H -3.6164   -1.59732    3.31904    0.242218     0.124603   -0.041681 
H -1.25905  -0.805377   2.80251   -0.558089     0.173057   -0.189588 
H  1.36947   0.946198  -2.09089    0.193871    -0.435437    0.191386 
H  3.57735   1.74668   -2.5416    -0.207876    -0.155717   -0.0341339
36
Energy=-232.844443152 Properties=species:S:1:pos:R:3:forces:R:3
C  6.15445   1.73172    1.90589  -0.562519   -0.60398    -0.358063 
N  5.75179   0.355362   1.61742   0.518702    0.0737994   0.491665 
C  6.72721  -0.722676   1.63214  -0.00325739  0.588114    0.846378 
C  4.50704   0.117935   1.12682  -0.102315   -1.37403    -0.170181 
C  3.39082   0.733833   1.66458  -0.868296   -0.0500843  -0.129967 
C  2.12022   0.447426   1.22147   0.165083   -0.341704   -0.614391 
C  1.86993  -0.451168   0.164411  1.18522    -0.00693877  0.489148 
C  0.591805 -0.627433  -0.465768 -0.439295   -0.0958039  -0.160672 
C -0.503326  0.0377728 -0.124091 -0.188968    0.390935    1.16574  
C -1.84122   0.0324272 -0.671526 -0.632286   -1.71509    -1.28677  
C -2.82282  -0.929962  -0.323251  0.437199    0.759902   -0.54356  
C -4.01688  -0.974853  -1.01174   0.304096    0.949408   -0.40783  
C -4.23884  -0.0484074 -2.03743   1.02105    -0.157113    1.18124  
N -5.46494   0.0278745 -2.70389  -1.75878     0.384987    0.506305 
O -5.64501  -0.686913  -3.6365    0.0560237  -1.20245    -1.58457  
O -6.3185    0.777584  -2.27783   0.230331    0.41564     0.345554 
C -3.28204   0.880732  -2.38598  -0.283195    0.276024   -0.595023 
C -2.05917   0.861537  -1.7671    0.307966    0.879398    0.643656 
C  3.00603  -1.16146   -0.267027  0.022456    0.0304515  -0.996722 
C  4.28552  -0.917835   0.190282 -0.542339    0.70456     0.0676732
H  7.1901    1.68162    2.16829   0.458207    0.292768    0.658758 
H  5.52191   2.25492    2.67145   0.674908   -0.615091   -0.645862 
H  6.1242    2.25685    0.948358 -0.268358    0.486288    0.0971401
H  7.69052  -0.257725   1.75595   0.564748   -0.00759245 -0.16737  
H  6.6152   -1.39465    2.51802  -0.320707    0.306787   -0.573216 
H  6.70842  -1.29876    0.720267  0.142943   -0.142623   -0.0496609
H  3.44395   1.40601    2.49064   0.374519    0.396356    0.241653 
H  1.33432   0.961673   1.716    -0.65913     0.238066    0.133547 
H  0.489556 -1.30402   -1.2986    0.349852   -0.228819   -0.115429 
H -0.512405  0.713666   0.704558  0.500115    0.408385    0.60555  
H -2.67162  -1.64941    0.454098  0.29017    -0.0370874   0.297546 
H -4.77568  -1.66115   -0.739041 -0.491714   -0.506946    0.0981908
H -3.53928   1.57945   -3.17707   0.286139   -0.0309315   0.100445 
H -1.29724   1.62018   -1.98431  -0.341711   -0.470128   -0.150898 
H  2.92788  -1.83902   -1.129    -0.216207    0.111356    0.533831 
H  5.11972  -1.42683   -0.266113 -0.210645   -0.106823    0.0461651
36
Energy=-232.845677257 Properties=species:S:1:pos:R:3:forces:R:3
C  5.91428   2.7214   -1.36596    0.824989  -0.412294   1.11327   
N  5.79267   1.42635  -0.694865   0.937988   0.477287  -1.07384   
C  6.984     0.614009 -0.513923   0.0180609  0.308982  -1.26991   
C  4.55843   0.899695 -0.480967   0.333808  -1.43734    0.398173  
C  3.53757   1.65545   0.067803  -0.782879  -0.138816   0.27363   
C  2.30591   1.1127    0.352818  -0.0109745 -0.634952  -0.354106  
C  1.98305  -0.229045  0.0647667  1.16218    0.111209  -0.128427  
C  0.666528 -0.803094  0.132657  -0.406768  -0.0137295 -0.0307382 
C -0.388576 -0.136626  0.581132  -0.596855   1.38043    1.0915    
C -1.80024  -0.452386  0.668842  -0.0915853 -2.00822    0.229147  
C -2.54044  -0.577084  1.872      0.252478   0.0491778 -0.952536  
C -3.82922  -1.06675   1.83916    0.158836   0.157305  -1.0643    
C -4.38608  -1.41673   0.603432   1.21772    0.796123   0.475512  
N -5.7191   -1.82047   0.487927  -1.63463    0.809958   0.33109   
O -5.97813  -2.96705   0.665037  -0.0972325 -1.98439    0.213358  
O -6.56848  -0.983085  0.265453   0.222842   0.491089  -0.235304  
C -3.66511  -1.30757  -0.566413  -0.414129  -0.321169  -0.519107  
C -2.35311  -0.913299 -0.521577   0.0479569  0.750983  -0.57854   
C  3.07751  -1.00437  -0.362307  -0.161963  -0.523938  -0.820487  
C  4.33226  -0.489143 -0.618667  -0.770459   0.554305  -0.0489638 
H  4.92865   3.10852  -1.51625   -0.454136   0.0983728 -0.573425  
H  6.54007   2.71195  -2.29775   -0.642441  -0.185846   0.816649  
H  6.36173   3.35985  -0.600627   0.456935   0.511659  -0.370881  
H  6.70983  -0.413231 -0.684411   0.233572  -0.387672   0.225573  
H  7.77768   0.830134 -1.27039   -0.582596   0.213559   0.568848  
H  7.3758    0.732053  0.484223   0.219073   0.117299   0.316327  
H  3.66611   2.67209   0.362658   0.335136   0.506595  -0.133891  
H  1.60172   1.77565   0.790169  -0.626895   0.245855   0.231779  
H  0.474498 -1.80266  -0.222064   0.415321  -0.232588  -0.10619   
H -0.299061  0.852282  0.978148   0.730533   0.649371   0.292266  
H -2.13236  -0.319419  2.82689    0.342514   0.201117   0.130539  
H -4.40912  -1.12958   2.72286   -0.369781  -0.141151   0.58513   
H -4.17564  -1.57772  -1.48651    0.285998   0.0461883  0.00898274
H -1.76955  -0.765615 -1.43858   -0.318937  -0.337468   0.403864  
H  2.91653  -2.0464   -0.67291   -0.0657221  0.382075   0.440107  
H  5.09103  -1.1245   -1.04745   -0.167961  -0.0993623  0.114905  
36
Energy=-232.372136967 Properties=species:S:1:pos:R:3:forces:R:3
C  3.45213   -5.25406  -0.348514   1.3909      0.296034   0.542334  
N  3.86755   -4.02695   0.333065   0.16956    -1.0165    -0.174565  
C  4.87707   -4.07902   1.37747   -0.395016   -1.23318   -0.211489  
C  3.13112   -2.89766   0.163231   0.505784    0.9239     0.985908  
C  2.7435    -2.47246  -1.09511   -0.110301    0.910118  -0.406285  
C  2.05815   -1.29449  -1.28348   -0.238289   -0.0474465  0.564745  
C  1.66346   -0.46679  -0.212671  -3.00457    -1.531     -0.00888359
C  0.263388   0.261942 -0.310569   3.74386     0.0948814 -0.415937  
C  0.29524    1.42974   0.316949  -0.587453    1.04668    0.934855  
C -0.510925   2.59347   0.0526528 -1.10454    -0.507475  -0.866797  
C -1.77639    2.49759  -0.580132   0.420302    0.77475    0.0524451 
C -2.47998    3.64295  -0.888228   0.736084    0.0335539  0.624574  
C -1.92852    4.88434  -0.549956  -0.00165599 -0.975554  -0.0531519 
N -2.65204    6.06334  -0.74834    0.789762    0.987999  -0.231049  
O -3.83357    6.03661  -0.620392  -2.23759    -0.395215   0.108756  
O -2.04355    7.0801   -1.0093     0.612835    0.290823  -0.087083  
C -0.693505   4.98128   0.0546834  0.555598    0.527244  -0.183986  
C  0.0472765  3.84866   0.272018   0.281805   -0.123738   1.18086   
C  2.18861   -0.85216   1.03516   -0.830961    0.302278   0.590845  
C  2.91117   -2.01012   1.2416    -0.138617    0.0715028 -0.693922  
H  2.822     -4.97393  -1.16606   -0.703066   -0.0875766 -0.109803  
H  3.00398   -6.04073   0.314989   0.300927    0.812428  -0.463527  
H  4.37824   -5.6095   -0.806289  -0.0524797  -0.696851   0.0342692 
H  4.37426   -4.30252   2.30305   -0.0314509  -0.0268441  0.873826  
H  5.59768   -4.92038   1.23014   -0.511258    0.693703  -0.332561  
H  5.40636   -3.14267   1.46019    0.0857386   0.198385  -0.144933  
H  3.01061   -2.99124  -1.98759    0.160738   -0.523603  -0.22097   
H  1.82711   -1.05338  -2.29103   -0.451926    0.360371  -0.562959  
H -0.462946   0.173901 -1.1021     0.463402   -0.769323  -0.181559  
H  0.962381   1.60885   1.13329    0.752972   -0.0546405  0.0709958 
H -2.21371    1.5594   -0.850892   0.0264703  -0.35113    0.139066  
H -3.44294    3.58793  -1.32506   -0.620414    0.0574599 -0.36069   
H -0.345159   5.97915   0.305859   0.131435   -0.232482  -0.0368443 
H  1.00875    3.88746   0.798618  -0.377219    0.140067  -0.391495  
H  1.88781   -0.308852  1.9421     0.149248   -0.0697475 -0.493304  
H  3.18701   -2.29353   2.24501    0.11938     0.120121  -0.0716889 
36
Energy=-232.387796453 Properties=species:S:1:pos:R:3:forces:R:3
C  6.47473  -2.18413     0.441033  -0.188364  -1.28789    -0.811113 
N  5.26953  -2.62211    -0.26547    1.02628   -0.221639    0.350259 
C  5.34221  -3.65871    -1.28175    1.22211    0.43433     0.211503 
C  4.13861  -1.87922    -0.140487  -0.950249  -0.511451   -0.956392 
C  3.68627  -1.45779     1.09735   -0.943657   0.130507    0.331471 
C  2.50614  -0.765382    1.24111   -0.0187908  0.349887   -0.576019 
C  1.7037   -0.397361    0.14195    1.67151    2.82049    -0.471021 
C  0.95206   0.98636     0.123439   0.0767027 -3.63872     0.941584 
C -0.271779  0.819585   -0.359221  -1.20643    0.591949   -0.224247 
C -1.42313   1.63065    -0.0579796  0.21641    0.509643    0.461021 
C -1.47085   2.5313      1.03636   -0.59229   -0.169939   -0.515333 
C -2.61529   3.26244     1.27612    0.144272  -0.500495   -0.795202 
C -3.7072    3.1075      0.413953   0.908089   0.0303929   0.139688 
N -4.84875   3.90564     0.529988   0.402742   0.812149    1.4082   
O -5.83735   3.58516    -0.0471366 -1.70629   -0.657877   -1.30735  
O -4.80208   4.86947     1.26552    0.327027   0.569718    0.400928 
C -3.66798   2.22433    -0.643738  -0.445406  -0.595733   -0.35044  
C -2.56698   1.42785    -0.823273   0.134179   0.117699   -0.94096  
C  2.11563  -0.955919   -1.08268   -0.226359   0.717947   -0.614255 
C  3.27606  -1.68596    -1.24396   -0.0525665  0.138548    0.685221 
H  6.17115  -1.86239     1.41481    0.0666804  0.659025    0.371591 
H  7.11102  -1.43523    -0.101394  -0.686913  -0.55886     0.377131 
H  7.01989  -3.1171      0.602043   0.553964   0.231321   -0.0563938
H  5.60113  -3.18235    -2.21207    0.0503758  0.00109203 -0.884114 
H  6.16963  -4.38482    -1.08934   -0.699364   0.514345    0.28067  
H  4.40259  -4.17927    -1.38107   -0.205678  -0.0733879   0.147172 
H  4.1842   -1.70236     2.00799    0.483973  -0.141814    0.237206 
H  2.24307  -0.507441    2.23656   -0.374447   0.470672    0.545225 
H  1.09538   1.85058     0.751461   0.864373  -0.425031    0.116218 
H -0.510181  0.00747587 -1.01284    0.0866989 -0.524683   -0.133213 
H -0.649458  2.6615      1.70949    0.326398  -0.0691202   0.0204612
H -2.65407   3.9676      2.06504   -0.149259   0.424536    0.550054 
H -4.5474    2.17857    -1.27992    0.215458  -0.141864    0.0221747
H -2.4837    0.754501   -1.6852    -0.256092   0.237205    0.454815 
H  1.59359  -0.677999   -2.0092     0.0388576 -0.124724    0.512805 
H  3.58121  -1.98866    -2.23315   -0.113935  -0.118237    0.0706496
36
Energy=-231.943544736 Properties=species:S:1:pos:R:3:forces:R:3
C  5.38671   3.73175   1.0881    -0.660814  0.837546    1.12747   
N  4.23499   3.31556   1.8898     0.668762  0.0841394   0.325462  
C  4.23677   3.52262   3.32866    0.937411  0.610764   -0.512093  
C  3.29268   2.50987   1.33358   -0.855401 -0.392211    1.02206   
C  2.75076   2.78612   0.0908067 -0.825641 -0.0396292  -0.452638  
C  1.74686   2.01641  -0.450063   0.392835  0.0451104   0.717551  
C  1.23552   0.872817  0.196639   1.75972  -0.88213    -2.7759    
C  0.781741 -0.1533   -0.905407  -1.4585    1.88416     3.29871   
C  0.504127 -1.40902  -0.581887  -0.306799  0.141927    1.18663   
C -0.580742 -2.23129  -1.07051   -0.508361 -0.963841   -0.735038  
C -1.93655  -2.20253  -0.65582    0.966993 -0.116561   -0.351366  
C -2.84913  -3.06415  -1.22734    0.940997 -0.269148   -0.413217  
C -2.41255  -3.94371  -2.22502    0.162893  1.07355     0.589395  
N -3.31823  -4.74824  -2.92212   -1.08666  -0.913306    1.02753   
O -3.18989  -4.88735  -4.0957     0.528626  0.0177644  -1.96792   
O -4.17986  -5.31697  -2.28471   -0.420838  0.0729437   0.560831  
C -1.09303  -3.98206  -2.62206    0.241458 -0.629562   -0.415419  
C -0.169005 -3.19446  -1.98593    0.265357  0.348969   -0.722581  
C  1.70595   0.697905  1.51174   -0.110762 -1.5209     -0.298619  
C  2.68539   1.48071   2.08923   -0.151697  0.185366   -0.821604  
H  5.23087   3.39096   0.0863488  0.259029 -0.532531   -0.394125  
H  6.38513   3.44162   1.51106   -0.980492  0.0889654  -0.298765  
H  5.28161   4.81825   1.04318    0.707253  0.290925    0.00100836
H  5.12577   3.05349   3.71472    0.449931 -0.391757    0.605585  
H  4.33814   4.60154   3.60164   -0.312372 -0.52539    -0.460501  
H  3.3616    3.09871   3.79569   -0.144467  0.166174   -0.054376  
H  3.02738   3.64157  -0.482517   0.506015  0.408009   -0.0860863 
H  1.38986   2.32812  -1.39983   -0.326038 -0.117903   -0.682405  
H  0.214142  0.256938 -1.72478    0.188041  0.402364   -0.096971  
H  1.02984  -1.91532   0.199683   0.336679  0.042652    0.701298  
H -2.28993  -1.54142   0.107592   0.162915  0.399697    0.148188  
H -3.87235  -3.02897  -0.957272  -0.666842 -0.0793464   0.197928  
H -0.838229 -4.6763   -3.41787    0.14341   0.138686    0.135107  
H  0.877238 -3.16311  -2.31401   -0.502328 -0.264952    0.197602  
H  1.41615  -0.198923  2.07735   -0.128673  0.393737   -0.288995  
H  3.07188   1.21842   3.06138   -0.171638  0.00572179 -0.0137274 
36
Energy=-233.391245397 Properties=species:S:1:pos:R:3:forces:R:3
C  2.17032  -4.39474    3.63903    -0.777296  -0.398303  -0.883661  
N  1.12485  -4.05139    2.67394     1.00211   -1.11431    0.75018   
C -0.149287 -4.60687    2.93947    -0.363396  -0.808703  -0.0713401 
C  1.29638  -3.04679    1.75619    -0.103287   0.210303   0.285424  
C  1.71549  -1.79985    2.20751    -0.481959   0.315347  -0.463701  
C  1.70729  -0.730492   1.34675     0.884179   1.19807    1.41606   
C  1.31912  -0.844513   0.0387388  -0.365954   0.505807  -1.18435   
C  1.20917   0.248335  -0.908195    0.16986    0.793072   1.45377   
C  1.41003   1.54385   -0.552268    0.0516764  0.114208  -1.12891   
C  1.35453   2.6984    -1.43491    -0.578652   0.298307  -0.391553  
C  0.92661   2.64755   -2.78196     0.373691   0.482422  -0.0102894 
C  0.934673  3.77626   -3.58453     0.171116   0.345493   1.69727   
C  1.22567   5.04881   -3.01821    -0.510448  -1.00978   -1.05239   
N  1.02979   6.19567   -3.83297    -0.484924  -0.180222  -1.24366   
O  0.548439  5.9992    -4.95881     0.508176   0.31037    1.00713   
O  1.30334   7.29733   -3.40184     0.0844996 -0.0739539  0.168768  
C  1.5875    5.13322   -1.6933      0.0414652 -0.208389   0.00191275
C  1.65603   3.99005   -0.949095    0.184577  -1.06815   -0.126006  
C  0.947029 -2.09996   -0.406333    0.0903788 -0.534725  -0.0333169 
C  0.968707 -3.1938     0.410283    0.198209   0.0331742  0.287935  
H  2.65507  -5.3214     3.26663     0.112343   0.501539   0.362135  
H  1.76431  -4.58284    4.62586    -0.232656  -0.0638264  0.130578  
H  2.82569  -3.56068    3.7014      0.934676   0.29877    0.0315457 
H -0.791725 -4.32017    2.13938    -0.645955  -0.0846695 -0.735303  
H -0.169356 -5.71861    3.06631     0.246991   0.726298  -0.195832  
H -0.571492 -4.15651    3.82728    -0.194709   0.056301   0.679628  
H  1.82181  -1.65877    3.2574      0.444564   0.168874   0.448036  
H  2.02062   0.255715   1.72943    -0.222459  -0.604378  -0.126198  
H  0.855199 -0.0503737 -1.86329    -0.0245622  0.0860253 -0.672525  
H  1.70669   1.80186    0.444965    0.0827926 -0.103771   0.273632  
H  0.604719  1.72637   -3.22635     0.0709897 -0.265977  -0.0220018 
H  0.669735  3.70194   -4.60121    -0.264671   0.0626547 -0.836445  
H  1.82328   6.05807   -1.22852     0.0667065  0.668558   0.0763398 
H  2.02537   4.06983    0.0366339   0.160668   0.0464734  0.981193  
H  0.647505 -2.23784   -1.41336    -0.152967  -0.0408393 -0.797357  
H  0.814159 -4.15689   -0.00548369 -0.475772  -0.662078  -0.0766971 
36
Energy=-230.950581535 Properties=species:S:1:pos:R:3:forces:R:3
C -2.16387    4.0763    2.86825    1.65159    -0.996795   0.129272 
N -1.30466    3.83544   1.7079    -1.58053     0.366418   1.05991  
C -0.900984   5.00581   1.02196    0.36812     0.71495   -0.448324 
C -0.702099   2.62379   1.48487    0.395489   -0.108451   0.309965 
C  0.0384445  2.05137   2.51353    0.0381423  -0.22184   -0.593605 
C  0.808065   0.943643  2.25833    1.30971    -0.894701   1.49556  
C  0.862323   0.356861  1.02249    2.82905     0.0140928 -4.31248  
C  2.07923   -0.317933  0.153086  -3.08423    -1.9579     2.54119  
C  1.82104   -1.10276  -0.925228   0.0444426   0.406246   0.187325 
C  2.45736   -2.2904   -1.51596    2.59357    -0.119991   0.580335 
C  3.1208    -2.32761  -2.76443   -0.608025   -0.393928   0.42961  
C  3.84005   -3.44089  -3.16625   -0.24117    -0.470722   1.74155  
C  4.05744   -4.51294  -2.25618    0.187032    1.7396    -0.997595 
N  4.98782   -5.51423  -2.64419   -0.160075   -2.23276   -0.716099 
O  4.48779   -6.60808  -2.94628    0.572642    1.15763    0.44319  
O  6.17866   -5.28258  -2.695     -0.60075     0.303796   0.126934 
C  3.47123   -4.47383  -1.01189   -0.0315792  -0.164945  -0.502735 
C  2.69426   -3.40171  -0.676827  -0.744251    0.980895  -0.5574   
C  0.0862465  0.911694  0.0212183 -1.26488     0.64145    0.163456 
C -0.71419    1.99544   0.241701  -0.490832   -0.0104938  0.454538 
H -1.48658    4.11986   3.74675   -0.747715    0.352462   0.0995568
H -2.87878    3.27545   3.0152    -0.00121146 -0.282308  -0.0584684
H -2.70185    4.97585   2.69382   -0.259681    0.709252   0.116908 
H -1.52279    5.07267   0.159436  -0.665656    0.770274  -1.02692  
H -0.953598   5.959     1.60601   -0.0276342  -0.968105  -0.207374 
H  0.106701   4.89345   0.646169   0.511678    0.0191395  0.0557054
H  0.161756   2.6107    3.41098   -0.140666   -0.127918   0.647494 
H  1.40707    0.517879  3.08122   -0.121578    0.311367  -0.405163 
H  2.84227   -0.525176  0.861287   1.05784    -0.256553  -0.0763302
H  0.997993  -0.889255 -1.57796   -0.668336    0.297001   0.036752 
H  3.06607   -1.50125  -3.44546   -0.162315    0.255397  -0.101564 
H  4.2746    -3.46967  -4.12526    0.467909   -0.0360675 -0.768555 
H  3.59579   -5.2537   -0.302487   0.22264    -0.533799   0.312018 
H  2.1812    -3.43885   0.245037  -0.302076    0.164492   0.919641 
H  0.0895445  0.485906 -0.949102  -0.121445   -0.031388  -0.508163 
H -1.3971     2.2997   -0.510191  -0.225227    0.604202  -0.570138 
36
Energy=-232.236958287 Properties=species:S:1:pos:R:3:forces:R:3
C  6.18971   -2.18167    1.95576  -1.48281     1.11861   -0.088692   
N  4.77511   -2.52322    2.11356   0.685368   -0.54561   -1.00787    
C  4.45242   -3.36039    3.20861  -0.535684   -1.06526    0.123272   
C  3.78283   -1.85927    1.4387   -0.00256682  0.506453   0.0412476  
C  3.75214   -0.470259   1.50142  -0.753495   -0.287026   0.00568588 
C  2.66678    0.206122   1.00242  -0.0338443   2.17456   -0.15656    
C  1.60773   -0.435381   0.418082 -2.0786     -2.00837   -0.428192   
C  0.254533  -0.110497  -0.116174  1.64982     4.2132    -0.295214   
C  0.273787   0.990522  -0.91164  -0.509674    0.715866  -0.493763   
C -0.758173   1.87595   -1.48023  -1.90136    -1.40027   -0.128      
C -0.847849   2.32968   -2.81676   0.0667449   0.290031   0.648226   
C -1.96373    3.01078   -3.27403  -0.363381   -0.741598   1.60603    
C -3.11416    3.12765   -2.44481   1.16313    -0.320038  -1.87215    
N -4.28983    3.63614   -3.06005  -1.149       1.16892    1.17883    
O -5.08903    4.18342   -2.28574   0.504898   -0.599343  -0.729437   
O -4.45834    3.56544   -4.26044   0.356356   -0.174904   0.250886   
C -3.07344    2.64103   -1.15835   0.0752521   0.301726  -0.0624203  
C -1.92687    2.05218   -0.706676  0.893234    0.200929  -0.273293   
C  1.67328   -1.81361    0.323904  0.959112   -0.911382   0.338102   
C  2.74752   -2.52065    0.782087  0.498101    0.0452355  0.00423007 
H  6.25121   -1.07853    2.06377   0.611133   -0.575661   0.0657142  
H  6.56941   -2.46084    0.980084 -0.0972228  -0.0606123 -0.324566   
H  6.73636   -2.71796    2.69238   0.522179   -0.0669185  0.623096   
H  4.82932   -2.8868     4.08538  -0.00648421  0.419833   1.24032    
H  3.37153   -3.61557    3.34653   0.87683     0.511821  -0.435695   
H  5.0092    -4.28249    3.1138    0.0257025  -0.731257  -0.00777004 
H  4.46283    0.0170777  2.12663   0.411806    0.468377  -0.0525791  
H  2.64975    1.30635    1.08261  -0.0636285  -0.517215   0.0297623  
H -0.63243   -0.519531   0.29942  -0.239461   -0.468223   0.000201161
H  1.20018    1.40586   -1.25566   0.869283   -0.368738   0.145386   
H -0.0425259  2.17809   -3.50824   0.343292   -0.0420821 -0.0372787  
H -1.98267    3.39249   -4.25551  -0.13905     0.273472  -0.840001   
H -3.90228    2.71352   -0.499019 -0.6544      0.1126     0.192074   
H -1.88917    1.77181    0.310385  0.0296396  -0.477192   0.831364   
H  0.880689  -2.35206   -0.12853  -0.555511   -0.363668  -0.362216   
H  2.82143   -3.55543    0.562885  0.0242929  -0.796273   0.271267   
36
Energy=-231.577712401 Properties=species:S:1:pos:R:3:forces:R:3
C -0.343471   1.15769   -5.48733   0.367372   -0.909056   1.64772   
N -0.569957   1.74483   -4.16574   0.599147    0.381795  -1.82639   
C -1.59115    2.72233   -4.09811   0.0542423   1.07119    0.0291564 
C -0.0338463  1.2059    -3.02423  -0.0640493  -0.427433   0.172817  
C -0.227491  -0.148633  -2.77528   0.00282779  0.57607    0.565104  
C  0.126056  -0.670097  -1.55562  -0.125802   -2.09851    0.835331  
C  0.688777   0.0920222 -0.56714  -0.147554    2.59654    2.47043   
C  0.952845   0.152038   0.962319  1.6584     -4.39324   -1.60523   
C  2.14477   -0.426504   1.26228  -0.411924    0.534728   0.328602  
C  2.71088   -0.901931   2.5233   -0.722105    0.19064    2.21115   
C  2.90449   -0.0514434  3.63659   0.20648    -0.620311  -0.160212  
C  3.35426   -0.543386   4.85063  -0.23684    -1.52003   -0.845847  
C  3.4787    -1.94731    5.04629  -0.0897231   2.02799    0.0230132 
N  3.75186   -2.37534    6.37333  -0.432975   -1.75478    0.978882  
O  2.9394    -3.17698    6.85817   0.840409    0.922909  -0.606743  
O  4.75565   -2.00551    6.94777  -0.332099    0.299708  -0.293487  
C  3.23816   -2.80119    3.99441   0.0123944   0.258692   0.305833  
C  2.88115   -2.2798     2.78359   0.160676    1.2701    -0.953523  
C  0.915203   1.42758   -0.845882  0.0438227   0.655285  -1.3778    
C  0.604229   1.97779   -2.056     0.0814279  -0.12153   -0.667212  
H -0.366472   0.057552  -5.34055  -0.0331843   0.493405  -0.680873  
H  0.619298   1.43721   -5.89841   0.375431    0.0821708 -0.00866625
H -1.10178    1.52181   -6.13651  -0.548268   -0.155679  -0.600012  
H -2.2639     2.4337    -3.32406  -0.673612    0.138624   0.963706  
H -1.24632    3.77405   -3.93245  -0.0829727  -0.58111   -0.0527618 
H -2.16944    2.69486   -5.0114   -0.0901317   0.225645  -0.273328  
H -0.841853  -0.697355  -3.44976   0.0534682  -0.553649  -0.324994  
H -0.0571003 -1.74181   -1.36824  -0.0167555   0.515137  -0.0357956 
H  0.14163    0.213623   1.64413  -0.34558     0.2681     0.274509  
H  2.9126    -0.523427   0.520591 -0.141276   -0.23038   -0.861636  
H  2.72941    1.00392    3.56429  -0.00236634  0.238166  -0.219854  
H  3.54944    0.117349   5.6473    0.150462    0.490524   0.750361  
H  3.32743   -3.85482    4.08855   0.0656913  -0.595681   0.255302  
H  2.79355   -2.94739    1.97051  -0.290234   -0.57294   -0.752484  
H  1.35678    2.05407   -0.114209  0.326368    0.490482   0.503851  
H  0.923483   2.96456   -2.27659  -0.21117     0.806434  -0.16892   
36
Energy=-231.441340617 Properties=species:S:1:pos:R:3:forces:R:3
C -1.85975  -3.35156     3.67631    0.425041   1.55269    -1.03488   
N -1.52808  -3.31691     2.25103    0.188359  -0.442089    1.00806   
C -2.29121  -4.16627     1.41398    0.16483   -0.622663   -0.9373    
C -0.752571 -2.32656     1.70449   -0.0625326  0.611893    0.0526186 
C -1.0957   -1.0018      1.95244    0.345714  -0.257712   -0.695229  
C -0.460352  0.00217345  1.26478   -0.216016   2.29047     0.0455818 
C  0.525497 -0.246601    0.347844   1.21133   -1.50362    -3.2775    
C  1.2776    0.359136   -0.87371    0.04626    3.16783     3.81848   
C  2.40249   1.00494    -0.470052  -1.3061     0.655695   -0.377292  
C  3.05881   2.13088    -1.1433     1.65602    0.0293383  -1.46381   
C  3.05967   3.51751    -0.86489   -0.205631  -0.753583   -0.219491  
C  3.76267   4.41155    -1.65524    0.702058  -1.69742    -0.460888  
C  4.63083   3.92897    -2.67415   -0.834833   0.915304    1.14474   
N  5.46977   4.87295    -3.32425    0.58027    1.28704     0.407936  
O  5.72012   5.91528    -2.70081   -0.362707  -1.0817     -0.713422  
O  5.92762   4.61855    -4.41969   -0.135935  -0.174011    0.125623  
C  4.69346   2.57763    -2.92592   -0.0889801  0.20794    -0.116094  
C  3.92066   1.7276     -2.18727   -0.909007   0.361134    0.346668  
C  0.885719 -1.56631     0.144663  -0.313519  -1.26724     0.984984  
C  0.298176 -2.59111     0.82906   -0.14746   -0.197606    0.658482  
H -2.18145  -2.32228     3.93989   -0.123045  -0.704765    0.447809  
H -1.00564  -3.61982     4.28671    0.343584  -0.00595602  0.0268375 
H -2.61343  -4.08754     3.81535   -0.684939  -0.262035    0.320286  
H -3.21041  -4.34641     1.92159   -1.09082   -0.0925049  -0.00544766
H -2.4931   -3.80788     0.373182   0.334518   0.0805328   0.93385   
H -1.79965  -5.12744     1.35238    0.224627  -0.708516   -0.446715  
H -1.98703  -0.811552    2.50273   -0.145109   0.363307    0.511258  
H -0.762745  1.04551     1.45777    0.0593462 -0.474143   -0.18405   
H  0.742756  0.606835   -1.7565    -0.216227  -0.0223091  -0.444849  
H  2.87246   0.762928    0.462481  -0.218553  -0.0703838   0.541502  
H  2.49615   3.91813    -0.0453707 -0.315286  -0.0490887   0.171218  
H  3.69934   5.44562    -1.46539    0.0454582  0.86205     0.125707  
H  5.31815   2.17079    -3.6817     0.506025  -0.0135974  -0.4879    
H  3.91616   0.70811    -2.46124    0.109581  -0.94131    -0.0670318 
H  1.64997  -1.80614    -0.549039   0.54684   -0.229158   -0.485758  
H  0.700258 -3.56892     0.748374  -0.113157  -0.813804   -0.253987  
36
Energy=-231.520845984 Properties=species:S:1:pos:R:3:forces:R:3
C  0.992794   4.7666    3.55047    1.39959    -0.32414   -0.0159693
N  1.88078    4.1095    2.59017   -0.7612      1.32755    0.54874  
C  3.20597    4.60266   2.5322     0.429104    0.646265  -0.464745 
C  1.53538    2.92833   1.98483   -0.0462885  -0.390298   0.211452 
C  1.12683    1.86688   2.78521    0.285727   -0.0419371 -0.642258 
C  0.964203   0.622657  2.22846   -0.464587   -1.95011    1.01607  
C  1.16905    0.382585  0.896178   2.92462    -1.05297   -3.34383  
C  1.68107   -0.776377 -0.0934285 -4.38355     0.0937973  2.57913  
C  0.844054  -1.02412  -1.1343     0.858801   -0.779143   1.25875  
C  0.673855  -2.32136  -1.77857    0.289897   -0.827556  -1.46283  
C  0.329229  -3.55684  -1.18269    0.533808    0.38861   -0.255175 
C  0.270039  -4.72435  -1.9254    -0.044261    1.39143   -1.2209   
C  0.400972  -4.67317  -3.34138   -0.31239    -0.461656   1.56466  
N  0.141005  -5.86409  -4.07053   -0.671146   -1.20421    0.396393 
O -0.472813  -6.75916  -3.47063    0.713312    0.883974  -0.637404 
O  0.488468  -5.94887  -5.23089    0.0455624   0.205706   0.0995038
C  0.677833  -3.47179  -3.95248    0.0290343  -0.0961607  0.0727526
C  0.817824  -2.35182  -3.18342    0.101719    0.083489   0.980254 
C  1.53238    1.45754   0.105519  -0.363041    1.5769     0.190847 
C  1.67659    2.71573   0.615413  -0.420041    0.420288   0.357139 
H  1.55223    5.6354    3.95617   -0.739506   -0.416334  -0.294831 
H  0.730947   4.1048    4.36748   -0.0580473  -0.128827   0.362623 
H  0.101283   5.03026   3.03594   -0.798302    0.595237  -0.25161  
H  3.85016    3.77466   2.34645    0.761073   -0.557846  -0.496334 
H  3.38836    5.40634   1.77503   -0.198453   -0.426203   0.317368 
H  3.4915     4.98114   3.50405    0.124335    0.303988   0.286134 
H  1.16308    1.99526   3.84146   -0.454055   -0.0628816  0.482191 
H  0.662643  -0.212018  2.8839     0.28375     0.351003  -0.265427 
H  2.25478   -1.52694   0.390557   0.475123   -0.495883  -0.0330748
H  0.235478  -0.245528 -1.54961   -0.244727    0.244068   0.0606775
H  0.125863  -3.62742  -0.1323     0.126423    0.15304    0.313699 
H  0.0711617 -5.64246  -1.4491    -0.222717   -0.794075   0.298724 
H  0.794152  -3.38494  -5.00409    0.00800826 -0.195426  -0.668557 
H  1.12162   -1.46289  -3.66505    0.102187    0.868902  -0.409211 
H  1.69308    1.32108  -0.932932   0.160894    0.0458338 -0.659192 
H  1.81539    3.53268  -0.0461043  0.529346    0.625578  -0.275768 
36
Energy=-231.179676596 Properties=species:S:1:pos:R:3:forces:R:3
C  6.00329   2.29196   2.68206   -0.766933   0.472564  -1.69244  
N  4.59191   2.55815   2.39957    1.08195   -0.682976   1.22237  
C  4.15727   3.8727    2.69201   -0.0652684  0.368979   0.705908 
C  3.82341   1.69341   1.66301    0.0261351  0.0391788 -0.375729 
C  4.29291   1.28195   0.420234  -0.597812  -0.0423476  0.177431 
C  3.46393   0.578008 -0.417472   0.48273   -0.593623  -2.10494  
C  2.18373   0.240129 -0.0689297 -4.82894    1.40897   -0.210322 
C  0.739023  0.119311 -0.81248    3.49577   -2.82094    0.265778 
C -0.133193 -0.809235 -0.340867   0.16592   -1.02785   -0.108141 
C -1.04601  -1.71867  -1.057     -1.44511    1.60993   -0.951431 
C -1.56659  -2.98904  -0.717284   0.480849   0.6398    -0.117677 
C -2.50464  -3.62142  -1.51624    0.126587   1.70903   -0.849139 
C -3.08273  -2.92944  -2.61703    0.708587  -1.14062    1.49739  
N -4.172    -3.5714   -3.26512   -1.87388    0.544001  -0.784472 
O -5.28908  -3.0671   -3.07646    1.36671   -0.532931  -0.112907 
O -3.97791  -4.52029  -3.99744    0.193286   0.114053   0.453315 
C -2.63544  -1.66716  -2.9333    -0.14889   -0.24033    0.0149292
C -1.64581  -1.10445  -2.17873    0.617275  -0.716002   0.216033 
C  1.74653   0.6185    1.1874     0.825515   0.185995   1.32648  
C  2.54939   1.29436   2.06059    0.529662  -0.227763   0.21001  
H  6.5829    3.00906   2.06384    0.244709  -0.277075   0.592668 
H  6.28367   1.28266   2.40503   -0.132385  -0.119859  -0.134805 
H  6.15373   2.4048    3.72785    0.381323   0.363198   0.819856 
H  3.13753   3.9439    2.3918    -0.931715   0.13192    0.0602443
H  4.26366   4.18495   3.76142   -0.0211561 -0.404442  -0.603559 
H  4.69204   4.58292   2.07648    0.489004   0.501785  -0.169085 
H  5.20054   1.70876   0.063135   0.616013  -0.25651   -0.172834 
H  3.8463    0.280846 -1.40879   -0.220149   0.2894     0.383284 
H  0.859424  0.342084 -1.84331   -0.346103   0.142885  -0.745298 
H -0.174132 -1.04668   0.703642   0.586819  -0.224184   0.461854 
H -1.23146  -3.50861   0.158727   0.261438  -0.0627331  0.228881 
H -2.83245  -4.59308  -1.27588   -0.329737  -0.789727   0.198599 
H -3.02851  -1.11537  -3.75059   -0.415227   0.186007  -0.512695 
H -1.25586  -0.176589 -2.49723    0.180087   0.867398  -0.120669 
H  0.765987  0.371162  1.50392   -0.493871   0.0192795  0.319309 
H  2.22591   1.43885   3.05998   -0.243193   0.565537   0.611795 
36
Energy=-232.288462757 Properties=species:S:1:pos:R:3:forces:R:3
C  4.6341   -4.20774  -1.86782   0.565874   1.40918    1.22272  
N  4.11824  -3.8068   -0.557949 -0.73779   -0.239493  -0.942992 
C  4.80537  -4.30776   0.573912 -0.338519  -0.579607   0.826295 
C  3.21257  -2.78658  -0.417172  0.076239   0.501286  -0.115289 
C  3.50022  -1.55815  -1.00236  -0.312339   0.0877914  0.696809 
C  2.71278  -0.470806 -0.715781  0.177875   1.91613   -1.02411  
C  1.62833  -0.54922   0.11631  -1.58253   -0.910624   2.32966  
C  0.632741  0.359717  0.753356  1.49811    2.54346   -3.54835  
C  0.126035  1.25681  -0.132003  0.257598   0.224201   1.75547  
C -0.659841  2.43133   0.227144 -1.25153    1.02858   -0.113884 
C -0.329569  3.4551    1.14532  -0.44775   -0.665648  -0.172473 
C -1.21555   4.48027   1.43212  -0.900305  -0.655865  -1.45221  
C -2.41902   4.6095    0.683984  1.60264    0.0689964  0.509006 
N -3.18253   5.79419   0.862019 -1.23227    0.767993   1.61626  
O -3.71045   5.92958   1.97592   0.661368  -0.112713  -1.17948  
O -3.27573   6.61279  -0.029924  0.150834  -0.576879   0.033192 
C -2.73568   3.65799  -0.25824   0.166271   0.284563   0.102663 
C -1.88299   2.60966  -0.456515  0.872746  -0.453453   0.634186 
C  1.32962  -1.78722   0.655585  0.560119  -1.25029   -0.194963 
C  2.0707   -2.89837   0.372809  0.235087  -0.219993  -0.40305  
H  5.7294   -4.02948  -1.83777  -0.330335  -0.437505  -0.398291 
H  4.20336  -3.61436  -2.66558  -0.1218     0.176552   0.0782634
H  4.36703  -5.2239   -2.0264    0.151439  -0.999424  -0.21069  
H  5.84564  -4.16693   0.392077  1.21258    0.297352   0.231182 
H  4.52857  -3.8728    1.56721  -0.019451  -0.0915816 -1.12498  
H  4.66042  -5.37833   0.620155 -0.126843  -0.670122   0.353909 
H  4.4446   -1.44156  -1.47989   0.230546   0.135695  -0.582495 
H  2.97079   0.500572 -1.17085  -0.0918365 -0.412591   0.294093 
H  0.55281   0.464491  1.80662  -0.157534  -0.24687    0.370139 
H  0.287403  1.14284  -1.18558   0.0603311 -0.198827  -0.219066 
H  0.609506  3.45304   1.66281   0.230524  -0.218965   0.13173  
H -0.972606  5.19741   2.16428   0.170913   0.67941    0.558812 
H -3.62623   3.7057   -0.834084 -0.574196   0.221691  -0.268601 
H -2.19251   1.84574  -1.1161   -0.149481  -0.647304  -0.695327 
H  0.494315 -1.89765   1.29816  -0.621861  -0.0642018  0.425853 
H  1.72538  -3.84912   0.690787  0.11527   -0.690914   0.476006 
36
Energy=-231.619498352 Properties=species:S:1:pos:R:3:forces:R:3
C -0.465297    1.44039  -5.54266  -0.585299  -1.04423    0.552811  
N -0.387751    0.391594 -4.52466  -0.896494   0.756786  -1.01045   
C -0.300977   -0.939797 -4.99701  -0.805654  -0.835252  -0.148037  
C -0.128621    0.684507 -3.21014   0.367931   0.112615   0.0662391 
C  0.972346    1.48022  -2.91194  -0.192492  -0.242311   0.414264  
C  1.36727     1.6274   -1.60546   1.31949    1.40705   -0.257074  
C  0.701965    1.03357  -0.566572  2.40559   -3.42262    1.28667   
C  1.56775     0.627145  0.707538 -2.36711    0.667419  -0.220193  
C  1.83199    -0.495506  1.42532  -1.70894    0.957743  -1.20116   
C  2.07839    -0.594014  2.86968   1.73117    0.366413   0.958224  
C  1.32173    -1.16716   3.9181    0.271579   0.455827  -0.629751  
C  1.77466    -1.15123   5.22684   1.55529    0.391699  -1.03394   
C  3.09095    -0.695672  5.51774  -1.57086   -0.681746   0.00629404
N  3.57012    -0.87835   6.84236  -0.150754  -1.03575    1.05944   
O  3.11846    -1.84951   7.46738   0.367228   1.13175   -0.681556  
O  4.40799    -0.121888  7.28967  -0.0695837  0.0055164 -0.254504  
C  3.87073    -0.187586  4.50422  -0.139202   0.0843713  0.235101  
C  3.36267    -0.135123  3.23753  -1.04549    0.144446  -0.136357  
C -0.416634    0.281342 -0.875718 -0.226571  -0.0768585  0.197935  
C -0.858405    0.134    -2.15905  -0.0423722  0.686714  -0.298089  
H -1.54185     1.57874  -5.77561   0.521412   0.339564  -0.0322193 
H  0.0576654   1.16286  -6.45015   0.113034  -0.141515  -0.155275  
H  0.00281723  2.30464  -5.13893  -0.0523067  0.941687   0.138032  
H  0.699891   -1.27129  -4.84394   0.953826  -0.824971   0.319895  
H -1.01878    -1.66895  -4.54363   0.422595   0.616716  -0.149715  
H -0.447318   -0.941308 -6.06839  -0.32917   -0.0844686 -0.237817  
H  1.60765     1.77436  -3.71402   0.247912   0.547275  -0.287428  
H  2.25712     2.24326  -1.3907   -0.322013  -0.485436  -0.128529  
H  1.52626     1.59935   1.1316    0.845103   0.55867    1.55691   
H  1.79948    -1.46364   0.966277 -0.328978  -0.351445  -0.43746   
H  0.363684   -1.61084   3.73114  -0.30528    0.0487616 -0.196618  
H  1.16691    -1.52933   5.99951  -0.419639  -0.345724   0.683498  
H  4.85465     0.173299  4.67336   0.597866   0.117059   0.343639  
H  3.9435      0.343528  2.49727   0.545131   0.229425  -0.739087  
H -0.968367   -0.189728 -0.103377 -0.291308  -0.39209    0.681783  
H -1.79539    -0.329321 -2.33702  -0.415639  -0.603089  -0.265487  
36
Energy=-231.357247446 Properties=species:S:1:pos:R:3:forces:R:3
C  5.92825    3.62063    0.729772 -1.76316    0.388356   0.722219 
N  5.04421    2.64738    1.37312   0.841883   0.358456  -0.653892 
C  5.11859    2.60027    2.78603  -0.136107  -0.254784   0.522108 
C  4.01       2.05099    0.698113 -0.50176    0.296583  -0.105536 
C  3.10404    2.86098    0.021821 -0.177352  -0.606788   0.0625109
C  1.95772    2.30995   -0.494705 -1.46025    1.24307   -0.991043 
C  1.67384    0.97465   -0.390033 -2.82117   -3.15153    3.08225  
C  0.252217   0.200712  -0.103242  2.33312    0.658038  -3.34571  
C  0.111171  -1.14983   -0.142319  0.217614   0.887822   0.375035 
C -1.02856   -1.99438   -0.490744 -2.10175    0.613252  -0.380366 
C -2.29359   -1.84901    0.124723  0.246506  -0.461537  -0.391447 
C -3.38268   -2.60406   -0.277727  1.1306    -0.463608  -1.27941  
C -3.28644   -3.43136   -1.43145  -0.329046   1.09826    1.63752  
N -4.49701   -4.01703   -1.88998  -0.820552  -0.460339  -1.87102  
O -4.89864   -3.63137   -2.99803   0.540791  -0.347487   1.30221  
O -5.04866   -4.88034   -1.23828   0.211106   0.450056   0.158401 
C -2.08061   -3.54423   -2.08466  -0.380761   0.0982708  0.196585 
C -1.00112   -2.85466   -1.61077   0.741836   0.611942   1.35218  
C  2.60546    0.175178   0.246849  1.28878    0.119828  -0.0337633
C  3.77052    0.679669   0.748787  0.384025   0.275497  -0.439145 
H  5.80912    4.56895    1.29447   0.527394  -0.228941  -0.394423 
H  5.65094    3.79006   -0.303883 -0.168849  -0.0612058 -0.0863178
H  6.91538    3.22795    0.750238  1.00194   -0.0305756  0.200606 
H  6.15248    2.49172    3.01916   0.992666   0.191712   0.656508 
H  4.6908     3.4722     3.34208   0.163323  -0.288444  -0.561985 
H  4.6424     1.69983    3.14897  -0.385938  -0.161604   0.0776042
H  3.21372    3.91612    0.111982  0.111198   0.521139  -0.423352 
H  1.23969    2.97259   -1.00713   0.231393  -0.25517    0.410506 
H -0.465662   0.877887  -0.494155 -1.20485    0.0484962  0.116675 
H  0.892146  -1.79592    0.206529  0.693701  -0.0885468 -0.24765  
H -2.43878   -1.16447    0.937126  0.171398   0.137891   0.238942 
H -4.29888   -2.52277    0.235417 -0.828773   0.0464573  0.363797 
H -1.95679   -4.15624   -2.94318  -0.112902  -0.374653  -0.512587 
H -0.0679199 -3.03031   -2.07199   0.858969   0.033117  -0.507017 
H  2.43251   -0.865754   0.343689  0.0514579 -0.542262   0.0871897
H  4.5174     0.0139828  1.09996   0.453514  -0.300754   0.66182  
36
Energy=-233.943256705 Properties=species:S:1:pos:R:3:forces:R:3
C  4.96302   1.72926  -3.99643   0.275613  -0.673053   -0.200097   
N  3.69398   2.24757  -3.60551  -0.18281    0.403033   -0.26987    
C  3.1804    3.43275  -4.25162   0.400049  -0.0228801   0.000391064
C  3.01382   1.73327  -2.54432  -0.263295   0.17411     0.496536   
C  2.95547   0.366318 -2.30356  -0.224674  -1.32508     0.099728   
C  2.24952  -0.183393 -1.24384   0.174314   0.611562   -0.329628   
C  1.56188   0.636176 -0.343507 -0.25545    0.122355   -0.277722   
C  0.711129  0.146076  0.708277  0.0258098  0.132093    0.293541   
C  0.56904  -1.13743   1.08617   0.19338   -0.355438   -0.307334   
C -0.263039 -1.63088   2.15359  -0.352277  -0.08        0.0420614  
C -1.23928  -0.859661  2.80977  -0.0923533  0.1993      0.477338   
C -2.00957  -1.40184   3.82881   0.176686   0.0603639  -0.37324    
C -1.84418  -2.738     4.1875    0.0763014  0.142186   -0.115155   
N -2.61106  -3.28521   5.2545    0.209052  -0.416196    0.168178   
O -3.47989  -2.60119   5.75842  -0.0696768  0.0356269  -0.00672326 
O -2.32642  -4.41742   5.6211   -0.195041   0.269969   -0.0589905  
C -0.914604 -3.53775   3.52537  -0.0436259  0.450358   -0.0451018  
C -0.147343 -2.98004   2.53163  -0.0093371 -0.13807    -0.0967818  
C  1.62693   2.01864  -0.580261  0.249525   0.130388    0.0799744  
C  2.3286    2.56091  -1.63847  -0.199865  -0.228193    0.58965    
H  5.72967   2.47927  -3.84876   0.282071   0.441433   -0.236408   
H  4.99541   1.36523  -5.04498  -0.110207   0.240848    0.422038   
H  5.24817   0.906806 -3.33167  -0.196369   0.00411248 -0.199098   
H  2.23655   3.64763  -3.78225  -0.377418   0.257265   -0.0570808  
H  3.83027   4.32603  -4.15868  -0.0809373 -0.473093   -0.0709842  
H  2.99031   3.21527  -5.30833   0.201222   0.127626   -0.00980614 
H  3.37258  -0.354073 -3.01081   0.1382     0.424167    0.172877   
H  2.20753  -1.24828  -1.14243   0.0325914 -0.252313   -0.0165435  
H  0.158828  0.904369  1.25802   0.151625  -0.0101234  -0.119141   
H  1.12275  -1.90175   0.52964  -0.177685   0.216996    0.368749   
H -1.36504   0.194673  2.56215  -0.0168788 -0.400541    0.0168764  
H -2.76698  -0.844151  4.36079   0.09902    0.164279   -0.105899   
H -0.824144 -4.56333   3.81224   0.0929165 -0.335974    0.0472402  
H  0.555848 -3.61088   2.01299   0.131163  -0.00231145 -0.0562183  
H  1.16558   2.67171   0.152362 -0.0491248  0.0477987  -0.214259   
H  2.38915   3.63419  -1.70601  -0.012512   0.0573919  -0.109096   
36
Energy=-232.269203791 Properties=species:S:1:pos:R:3:forces:R:3
C -0.278834  -5.5373    1.26044     0.45712    -0.29524    0.724375  
N -0.936504  -4.313     0.943354   -0.599442   -0.590649   0.434366  
C -2.33926   -4.33511   0.599803   -0.00863245 -0.252529  -0.185921  
C -0.249972  -3.14242   0.835338    0.0738118   0.615242  -0.406168  
C  0.763924  -2.80249   1.72212     0.6092      0.338614   0.694482  
C  1.46122   -1.60591   1.64772    -0.225556    1.0061    -0.446596  
C  1.17538   -0.675217  0.644106   -1.8496      1.5521    -1.73647   
C  1.31349    0.822539  0.309378    3.00907    -0.477944   1.96911   
C  1.90707    1.36621  -0.768799   -0.516161   -1.25295   -1.72537   
C  2.48891    2.66501  -1.08923    -0.627808    1.09607    1.75454   
C  2.28588    3.53525  -2.17544     0.0987668  -0.493959  -0.252837  
C  2.86369    4.79678  -2.1957      0.166016   -0.236898   0.161101  
C  3.62678    5.22767  -1.11247    -0.0314697  -0.450851   0.14825   
N  4.26392    6.50047  -1.13632    -0.105783    0.670129  -0.583252  
O  4.38871    7.11607  -0.0960517   0.108477   -0.275818  -0.00246897
O  4.61404    6.91998  -2.2312     -0.101223   -0.144896   0.381342  
C  3.80913    4.40321  -0.00381136 -0.124083    0.113828  -0.422575  
C  3.24558    3.15036  -0.00829425  0.120021    0.361012   0.147596  
C  0.1568    -1.02093  -0.25837    -0.169446   -1.26037   -0.341999  
C -0.53661   -2.21213  -0.178311    0.357037    0.202513  -0.150215  
H -0.0772699 -6.09815   0.356624   -0.168363   -0.466726  -0.412956  
H -0.838999  -6.1745    1.97684     0.176379    0.438034  -0.370002  
H  0.709896  -5.32434   1.6808     -0.23475    -0.0570449  0.116031  
H -2.42065   -3.78891  -0.323441   -0.595064    0.0453861 -0.482135  
H -2.75943   -5.34937   0.446014    0.52755     0.531441   0.257226  
H -2.91828   -3.80045   1.36067    -0.0750594  -0.182709   0.0365551 
H  0.98388   -3.41774   2.59748    -0.0362397  -0.0187296 -0.465152  
H  2.19963   -1.38621   2.39102     0.267908    0.0802343  0.243313  
H  1.23699    1.42756   1.20958    -0.164086    0.213154  -0.0531113 
H  1.98742    0.755009 -1.67461    -0.064175   -0.433536   0.244116  
H  1.71468    3.20657  -3.04403     0.0314895   0.0829624  0.339637  
H  2.73641    5.49451  -3.01097    -0.0981326  -0.208364  -0.101727  
H  4.38522    4.76981   0.818397    0.196634    0.0690315  0.314046  
H  3.37677    2.52704   0.861001    0.0334942  -0.102196  -0.0136245 
H -0.023252  -0.346622 -1.08842    -0.30657    -0.235171   0.145213  
H -1.25146   -2.43236  -0.953327   -0.131329    0.0207228  0.0412824 
36
Energy=-233.457681637 Properties=species:S:1:pos:R:3:forces:R:3
C -2.86892   -2.22555   3.41802  -0.0144003  0.387323    0.572584 
N -2.82858   -2.00043   2.01102   0.0263202 -0.186582   -0.548084 
C -3.87432   -2.51195   1.15573  -0.141577  -0.559563    0.432621 
C -1.74596   -1.43182   1.4128    0.510093  -0.00360794 -0.453588 
C -1.06983   -0.361622  1.98503   0.406437   1.02944     0.332307 
C  0.0201908  0.250104  1.38402   0.187383  -0.363738   -0.507035 
C  0.504537  -0.20488   0.153767 -0.636675  -0.742375   -0.863789 
C  1.56211    0.262557 -0.732489  0.652254   1.18584     0.85896  
C  2.76437    0.638719 -0.259787  0.0544652 -0.312332    0.395596 
C  3.85191    1.21876  -1.00752   0.165659   0.483465   -0.396789 
C  3.90075    1.26414  -2.41249   0.192237  -0.116455   -0.261727 
C  4.9505     1.89052  -3.06932  -0.181749   0.128929    0.220059 
C  5.95442    2.5165   -2.33336  -0.0777999 -0.400756    0.327273 
N  7.06164    3.11391  -2.99949  -0.0108908  0.682021   -0.545075 
O  8.17611    2.99469  -2.53     -0.243137  -0.0723826   0.130332 
O  6.80465    3.75517  -4.00947   0.142141  -0.334269    0.145483 
C  5.90924    2.52466  -0.940513 -0.125021  -0.31744    -0.416239 
C  4.87283    1.88384  -0.306135 -0.075019  -0.0523333   0.130521 
C -0.172252  -1.29208  -0.42195  -0.447179  -0.360583    0.29863  
C -1.25887   -1.89578   0.178873  0.564965   0.151101   -0.156815 
H -2.77557   -3.28363   3.62735  -0.273445  -0.531455    0.118281 
H -3.78167   -1.8279    3.90973   0.360213  -0.157934   -0.341404 
H -1.99118   -1.77114   3.88997  -0.244496   0.112921   -0.127814 
H -4.52726   -1.68181   0.951128 -0.604066   0.350375   -0.376763 
H -3.53705   -2.93974   0.190242 -0.10855    0.188979    0.785609 
H -4.44429   -3.25918   1.7186    0.0967182 -0.0351507  -0.243549 
H -1.43938    0.126447  2.88967   0.0590659 -0.420818   -0.178683 
H  0.466818   1.1002    1.85719   0.177515   0.263913    0.11774  
H  1.35226    0.430706 -1.78603  -0.219762  -0.337692    0.264364 
H  2.97418    0.472626  0.80271  -0.129322   0.196713   -0.322977 
H  3.13938    0.757159 -3.00582   0.246022   0.195962    0.221255 
H  5.02855    1.94519  -4.14571  -0.1676    -0.158954    0.0105102
H  6.68518    3.02854  -0.405422  0.22818    0.125236    0.259493 
H  4.83661    1.91114   0.770603 -0.0476807 -0.0627906   0.110653 
H  0.23827   -1.7069   -1.336    -0.255767   0.0302192   0.0271712
H -1.67445   -2.77028  -0.293041 -0.0655293  0.014774   -0.0191094
36
Energy=-232.396386049 Properties=species:S:1:pos:R:3:forces:R:3
C  1.59916   -2.41739     5.28028   -0.746452    0.123081    0.358295 
N  1.99269   -2.80502     3.96619    0.214764   -0.554395    0.423977 
C  2.87156   -3.93875     3.79811    0.117031    0.0786264   0.295705 
C  1.66456   -2.0582      2.8763     0.206634    0.311376   -0.68143  
C  0.411329  -1.4751      2.73729   -0.907628    0.170906   -0.170637 
C  0.0450033 -0.730494    1.62602    0.488078    0.207578   -0.997765 
C  0.948509  -0.518739    0.580091   1.78635    -0.83655    -0.756106 
C  0.991936   0.00858014 -0.826373  -2.5414      1.514       0.153019 
C  1.16289    1.31297    -1.1087     0.22677     1.70917     1.74773  
C  0.851428   2.17374    -2.24471    0.36417    -1.52372    -1.59327  
C  0.666757   3.56195    -2.37566   -0.0513565  -0.279026    0.66646  
C  0.373411   4.12885    -3.60786    0.20289    -0.329444   -0.18698  
C  0.295011   3.32243    -4.74139    0.149463   -0.295231    0.607886 
N -0.0359908  3.88961    -6.00429   -0.646113    0.388211   -0.783803 
O  0.696341   4.74181    -6.46702   -0.0632092  -0.113355    0.21791  
O -1.068      3.5048     -6.53738    0.62582    -0.0152105   0.281896 
C  0.515988   1.94958    -4.64881   -0.236397    0.429146    0.100281 
C  0.786867   1.40225    -3.41824   -0.125108    0.232855   -0.637708 
C  2.21861   -1.10008     0.722839   0.308351   -0.195498    0.938464 
C  2.57755   -1.8431      1.82976   -0.0851741   0.444684   -0.212517 
H  2.4563    -2.05306     5.83224    0.462312   -0.125576    0.393217 
H  1.1018    -3.22606     5.85622    0.263787    0.283828   -0.349523 
H  0.920479  -1.55954     5.22432   -0.0411303  -0.267151   -0.0305313
H  3.47385   -3.71984     2.93402    0.429374   -0.370164   -0.182442 
H  3.54589   -4.12802     4.65741   -0.546082    0.254122   -0.30919  
H  2.28109   -4.83528     3.57987    0.0655084  -0.111971    0.208061 
H -0.390696  -1.67346     3.45183    0.452967    0.127209   -0.0221651
H -0.952572  -0.347503    1.56135   -0.313154    0.164091   -0.0396906
H  0.589736  -0.634122   -1.60575    0.0497695  -0.189203    0.255632 
H  1.56465    1.96114    -0.321952  -0.259953   -0.385695    0.447584 
H  0.697272   4.20607    -1.4965     0.0679337  -0.230273   -0.211091 
H  0.220708   5.18887    -3.75188    0.0175766  -0.00980202  0.298575 
H  0.465976   1.36111    -5.5396    -0.00883304 -0.283718   -0.264011 
H  0.974318   0.342616   -3.35944    0.0021886   0.0267285  -0.0467671
H  2.9559    -0.879988   -0.0413955  0.0255408  -0.283682    0.109159 
H  3.59461   -2.19172     1.8947     0.0447118  -0.0659572  -0.0282211
36
Energy=-232.732219482 Properties=species:S:1:pos:R:3:forces:R:3
C  1.51368  -3.12026  -4.93348   0.125006   -0.221159   -0.795741  
N  2.2312   -2.99902  -3.70689   0.239518   -0.24869    -0.427004  
C  3.43723  -3.75927  -3.47452  -0.13949    -0.200098   -0.0901842 
C  1.707    -2.26892  -2.68443  -0.111321    0.0744976   0.900709  
C  1.08506  -1.04564  -2.90051  -0.501392    0.843238   -0.42595   
C  0.564963 -0.272141 -1.8735    0.357658   -0.612814    0.135639  
C  0.634112 -0.708469 -0.546866  2.75742     1.26086    -0.351871  
C  0.597721  0.319599  0.551469 -1.9507     -0.848051    0.392706  
C  1.3126    1.29572   1.14013   0.515392   -1.12456    -1.46193   
C  0.901372  2.10621   2.25781  -0.264461    0.184788    0.698328  
C -0.235198  1.84243   3.04331  -0.287101    0.173888   -0.0323988 
C -0.569518  2.6629    4.11139   0.307087   -0.0685758   0.0155706 
C  0.247193  3.74342   4.43821   0.0626447  -0.068799   -0.648089  
N -0.119973  4.6192    5.49874  -0.0480633   0.00230279  1.04347   
O -0.107503  5.82008   5.31321   0.122724   -0.304352   -0.182162  
O -0.398671  4.09      6.56626  -0.110164    0.190024   -0.4342    
C  1.40292   4.00333   3.70414  -0.568804   -0.155686    0.0226662 
C  1.709     3.1922    2.63849   0.141298   -0.243338   -0.136257  
C  1.25465  -1.94874  -0.32747  -0.389011    0.0205486   0.222064  
C  1.77363  -2.71373  -1.35297  -0.603653    0.199876    0.232955  
H  1.75047  -2.27475  -5.56682  -0.257412    0.490218   -0.456203  
H  0.411574 -3.21731  -4.83874   0.659107    0.106408    0.266656  
H  1.89589  -3.99023  -5.47819  -0.224095   -0.0782358   0.159889  
H  3.19092  -4.45371  -2.69068   0.379555   -0.765905    0.388841  
H  3.79819  -4.33322  -4.35157  -0.404882    0.593717    0.38789   
H  4.23047  -3.1003   -3.10495  -0.00822761 -0.0482644  -0.195731  
H  1.0782   -0.577557 -3.88743  -0.111121   -0.479167    0.158853  
H  0.139579  0.682676 -2.10457  -0.0714973   0.313302   -0.0215522 
H -0.397234  0.111582  0.937546 -0.296798    0.57014     0.775552  
H  2.31664   1.5026    0.753337 -0.308353    0.0168571   0.0937551 
H -0.901344  1.01815   2.78724   0.293552    0.241396    0.120877  
H -1.43471   2.4985    4.73757  -0.0519444  -0.167163   -0.172072  
H  2.01752   4.82931   3.99108   0.255953    0.268807   -0.00765512
H  2.61422   3.39      2.08815   0.0630754  -0.00446002 -0.121533  
H  1.2464   -2.33771   0.684821  0.297489    0.0624137  -0.0429844 
H  2.16667  -3.68604  -1.10742   0.131017    0.0260419  -0.012897  
36
Energy=-233.097773498 Properties=species:S:1:pos:R:3:forces:R:3
C  6.71662    0.221251   1.54981    0.804821    0.13953    0.228162  
N  5.56039    0.768307   2.18064   -0.904443   -0.397528   0.520179  
C  5.60509    1.34786    3.50322    0.535165   -0.490244   0.193011  
C  4.33527    0.604229   1.61019   -0.844751   -0.218696  -0.0510957 
C  4.13943    0.740895   0.241649  -0.121801    0.332925  -1.01801   
C  2.8975     0.602568  -0.360039  -0.52632    -0.237441   0.434523  
C  1.76558    0.298545   0.402498  -0.0454979   0.0350641  1.47853   
C  0.349951   0.158816   0.0817981 -0.0848773   0.230152  -2.00541   
C -0.0633658 -0.534857  -0.994478   0.833289    0.503567  -0.0856901 
C -1.39145   -0.55914   -1.55575   -1.05333    -0.348911  -0.219748  
C -2.24091    0.554974  -1.68043    0.0357306  -0.0281239  0.421196  
C -3.52475    0.418986  -2.18936   -0.0222358  -0.334582  -0.17777   
C -3.97228   -0.828822  -2.61835    0.854584    0.0242548  0.334403  
N -5.29833   -0.990928  -3.1099    -1.35899     0.179501  -0.0470148 
O -5.48899   -0.908666  -4.30722    0.214469   -0.116393   0.279634  
O -6.18222   -1.16653   -2.28213    0.60663     0.0363752 -0.41598   
C -3.13716   -1.94219   -2.54678   -0.248902    0.581341   0.00229904
C -1.87588   -1.79344   -2.02306    0.245194    0.10989   -0.114369  
C  1.96317    0.151464   1.78482    0.620495   -0.0534765  0.275774  
C  3.20108    0.293145   2.37954   -0.482398   -0.244621  -0.291509  
H  7.06945    0.913288   0.795708   0.204285    0.0871306 -0.600147  
H  6.58837   -0.785862   1.10003   -0.259175    0.58526    0.325029  
H  7.52727    0.175375   2.28492   -0.11637    -0.221761   0.0166586 
H  5.96518    2.35321    3.37302    0.192138    0.756742   0.258844  
H  4.63968    1.38822    4.04661    0.678174   -0.172265  -0.595432  
H  6.34559    0.797777   4.09408   -0.186089    0.061457   0.238062  
H  4.94237    1.07994   -0.416749  -0.0543862  -0.334      0.376511  
H  2.80823    0.766338  -1.41419   -0.0733877   0.0218577 -0.341409  
H -0.39168    0.725087   0.639995   0.335533   -0.180516   0.173583  
H  0.684804  -1.10236   -1.55901   -0.271299    0.0844627  0.248804  
H -1.91903    1.53432   -1.32541    0.00312188 -0.327157  -0.168543  
H -4.2103     1.24709   -2.29872    0.208189    0.146336   0.148554  
H -3.50406   -2.88173   -2.90025   -0.00865698 -0.381196  -0.0672506 
H -1.23097   -2.65618   -1.98865    0.0868046  -0.057561   0.103632  
H  1.11176   -0.161481   2.37918    0.153791    0.182781   0.0839113 
H  3.27948    0.0913995  3.43468    0.0504958   0.0458427  0.0580773 
36
Energy=-233.141488557 Properties=species:S:1:pos:R:3:forces:R:3
C  5.35712   2.62293    -2.98446    0.707082    0.470173   0.158898  
N  5.10157   1.24118    -2.74159    0.0339097  -0.275101  -0.575872  
C  5.87322   0.22721    -3.42175    0.0249753   0.424714  -0.36904   
C  4.01959   0.84546    -2.01635   -0.729768   -0.437467  -0.0226736 
C  3.63964   1.49847    -0.850524  -0.139051    0.410143   1.09537   
C  2.55642   1.09986    -0.0815578 -0.102168   -0.34851   -0.407539  
C  1.77409   0.00601824 -0.464452   0.339781   -0.616491  -0.648652  
C  0.656491 -0.611223    0.214728  -0.754372    0.356118   1.40519   
C -0.179854  0.075776    1.01407   -0.333404    2.35479    0.227632  
C -1.33179  -0.250624    1.84892    0.00827347 -2.10321   -0.397309  
C -2.54385   0.421464    2.08893    0.574846    0.407514  -0.0442914 
C -3.54594  -0.165372    2.84866    0.196685   -0.354495   0.0791926 
C -3.37031  -1.45214     3.35336    0.69643     0.330744  -0.481895  
N -4.37462  -2.05357     4.16326   -0.958557   -0.0784967  0.965758  
O -5.22762  -2.73095     3.62452    0.339945    0.109435   0.0217998 
O -4.33938  -1.81663     5.36323    0.118981   -0.147245  -0.717367  
C -2.19714  -2.15864     3.09517   -0.419656    0.373098   0.14748   
C -1.20783  -1.55562     2.35701   -0.362525   -0.270862   0.185888  
C  2.15143  -0.649898   -1.64719    0.206675    0.177101  -0.280484  
C  3.23252  -0.251103   -2.40771   -0.435953   -0.0818555  0.210344  
H  4.62031   3.2357     -2.48076   -0.357063    0.0195551 -0.157377  
H  5.40816   2.9078     -4.0565    -0.131106   -0.361847   0.451466  
H  6.30781   2.88424    -2.50744    0.303945    0.187599  -0.221516  
H  6.11299  -0.518651   -2.6845     0.169814   -0.561669   0.205083  
H  5.35548  -0.268554   -4.26738    0.218646    0.392938   0.208785  
H  6.8116    0.674919   -3.76678   -0.247456   -0.0933536 -0.0784262 
H  4.25096   2.29444    -0.419392  -0.144478   -0.12832   -0.427519  
H  2.34591   1.61913     0.83062   -0.0864308   0.142546   0.274835  
H  0.51229  -1.68541     0.127542   0.0955405   0.207906  -0.362092  
H -0.031982  1.15764     1.10471    0.333044   -0.0297068 -0.455613  
H -2.68963   1.43906     1.72561    0.0600906  -0.332197  -0.0200748 
H -4.48962   0.316832    3.05991    0.151332    0.244338  -0.137454  
H -2.10038  -3.15036     3.48173    0.146048   -0.354335   0.101081  
H -0.311849 -2.11651     2.14713    0.0576485   0.0337633  0.0632977 
H  1.50957  -1.44981    -1.99969    0.237341   -0.0305876 -0.00414828
H  3.40955  -0.762154   -3.33919    0.180955   -0.0367265  0.00724424
36
Energy=-233.350494784 Properties=species:S:1:pos:R:3:forces:R:3
C  6.32028   2.56866   -0.378468  0.799119     0.204724    0.423566 
N  5.88659   1.28543   -0.824849  0.727301     0.176669    0.173245 
C  6.77376   0.442457  -1.59214   0.0571265    0.224076   -0.244859 
C  4.5891    0.904522  -0.667748 -0.584249    -0.306296   -0.422419 
C  3.88886   1.15331    0.506    -0.576071    -0.0168315   1.09169  
C  2.57477   0.754086   0.699304  0.182246    -0.0925727  -0.501647 
C  1.87847   0.0804912 -0.308946  0.340217    -0.243999   -0.677002 
C  0.545181 -0.468823  -0.257786 -1.02639      0.0406055   0.700184 
C -0.408814 -0.0261888  0.581469  0.382449     0.923395    2.10744  
C -1.74256  -0.494088   0.934536 -0.422254    -0.704478   -1.57207  
C -2.41311  -0.607454   2.16575   0.442482     0.0752754   0.113085 
C -3.69763  -1.12831    2.23246   0.176704     0.240521   -0.261291 
C -4.35188  -1.51253    1.06384   0.362281    -0.132195   -0.197465 
N -5.64857  -2.09684    1.1254   -0.487845     0.382396    0.475584 
O -6.07597  -2.70064    0.16133   0.170672     0.0270788   0.0292927
O -6.27844  -1.91417    2.15846   0.0694349   -0.235752   -0.223874 
C -3.72828  -1.37135   -0.174426  0.08373     -0.0120862   0.367777 
C -2.44956  -0.871363  -0.220606 -0.550873    -0.25458    -0.126717 
C  2.58189  -0.164151  -1.49926   0.258462     0.218814   -0.139048 
C  3.89108   0.232622  -1.68578  -0.58411     -0.0786064   0.0616801
H  5.87648   2.79066    0.583731 -0.274433     0.28744     0.0775567
H  6.12809   3.40798   -1.07963  -0.0557089   -0.472127    0.139313 
H  7.39652   2.51655   -0.181905  0.000858827  0.142027   -0.191577 
H  6.29984   0.323883  -2.55062   0.275165    -0.30824    -0.793983 
H  7.78719   0.86272   -1.75104  -0.732832    -0.0770655   0.35973  
H  6.84637  -0.54653   -1.12665   0.131815     0.117796    0.0385056
H  4.38185   1.57833    1.38319  -0.0454341    0.0505963  -0.452314 
H  2.10863   0.93688    1.64552  -0.141864     0.0411952   0.269277 
H  0.304874 -1.30681   -0.907627  0.234847     0.132963    0.0130493
H -0.165192  0.815816   1.23888   0.419785    -0.105499   -0.124145 
H -1.90828  -0.337628   3.09371  -0.0950949   -0.0117545  -0.307673 
H -4.24678  -1.23605    3.15687   0.234005     0.0323062   0.0813444
H -4.26356  -1.6589    -1.05368  -0.141096    -0.0926211  -0.333398 
H -1.98243  -0.748793  -1.18403   0.0572876   -0.00059701 -0.0191929
H  2.03274  -0.614662  -2.31875   0.220127    -0.0770676   0.045883 
H  4.3334    0.0717885 -2.65462   0.0921375   -0.0955111   0.0204719
36
Energy=-233.374384034 Properties=species:S:1:pos:R:3:forces:R:3
C  6.5727     1.2241    1.64299    0.428581    0.703149   0.535757  
N  5.62147    0.289803  2.14904    0.554248   -0.0601354  0.106724  
C  5.98493   -0.59326   3.23264    0.36452    -0.0441036 -0.137163  
C  4.42848    0.104966  1.51986   -0.394374   -0.620805  -0.233032  
C  3.68157    1.17178   1.03617   -0.809844    0.987161  -0.248146  
C  2.4527     1.01125   0.413555   0.54691    -0.362571   0.346367  
C  1.90752   -0.26316   0.22971   -0.0112763   0.121223   0.478851  
C  0.588157  -0.502735 -0.292048  -0.80014    -0.253939  -0.505097  
C -0.256636   0.41676  -0.793281   0.36828     2.41812   -0.66247   
C -1.57646    0.393508 -1.41601   -0.117562   -2.10909    0.37664   
C -2.11821    1.10236  -2.50341    0.252289    0.444784   0.281677  
C -3.38634    0.80917  -2.98469    0.21845    -0.0775957  0.274505  
C -4.12411   -0.224315 -2.41115    0.173109   -0.0143349  0.319865  
N -5.44506   -0.505562 -2.86126   -0.11564     0.275189  -0.710709  
O -5.95433   -1.57022  -2.57171    0.0456441   0.0770259  0.165218  
O -5.97769    0.345027 -3.56134   -0.00831555 -0.239926   0.207747  
C -3.59516   -0.971882 -1.36069    0.0981439   0.291269  -0.179656  
C -2.34593   -0.656125 -0.884282  -0.580387   -0.359796  -0.192449  
C  2.66512   -1.34327   0.7102     0.176244   -0.0814177 -0.235435  
C  3.88666   -1.1781    1.33211   -0.605443   -0.0138086 -0.478674  
H  6.07006    1.98708   1.06221   -0.0120441  -0.0606292 -0.367326  
H  7.39725    0.783172  1.04406   -0.453949   -0.0483322  0.252928  
H  7.00659    1.76299   2.4921     0.290538   -0.0636894 -0.00293123
H  5.55079   -1.54767   2.9919     0.112828   -0.549327   0.359301  
H  7.07684   -0.728316  3.36833   -0.607611    0.32373   -0.232083  
H  5.53145   -0.241706  4.16582    0.197699    0.0587656  0.0544629 
H  3.97676    2.20589   1.2276     0.189724   -0.392607  -0.125746  
H  1.9075     1.87947   0.105379  -0.0831497   0.22734   -0.0725931 
H  0.274772  -1.54386  -0.303034   0.117054    0.0168476 -0.0572803 
H  0.0578091  1.46624  -0.778647   0.477697   -0.183147   0.00224577
H -1.56791    1.93196  -2.94802   -0.0444007  -0.31985    0.0940699 
H -3.84115    1.33091  -3.81453    0.201953    0.138595   0.047323  
H -4.17913   -1.76938  -0.954141  -0.17774    -0.272276   0.18804   
H -1.93783   -1.25144  -0.0839859 -0.00899736  0.0619912  0.0848008 
H  2.2945    -2.34173   0.505684   0.0582763   0.025957   0.209365  
H  4.43722   -2.0628    1.60477   -0.0413135  -0.043765   0.0549047 
36
Energy=-232.014254692 Properties=species:S:1:pos:R:3:forces:R:3
C -3.00554   4.16739    -0.863282  -0.144713   0.603043   -0.684563  
N -2.64312   2.82915    -1.19675    0.0063954 -1.0272      0.424502  
C -3.55971   1.9628     -1.90133   -0.559108   0.305557    0.322788  
C -1.50072   2.26931    -0.712222   0.297169  -0.484334    0.41889   
C -0.302715  2.97112    -0.665789   0.971813   0.610459    0.134018  
C  0.879344  2.41539    -0.199467   0.119726  -0.667898    0.0503498 
C  0.912294  1.09795     0.267841   0.122417  -3.85825    -2.1632    
C  2.03949   0.00880303  0.175918   0.821406   3.30029     2.02215   
C  2.21882  -1.32435     0.206243  -2.66009   -1.34113    -0.0548166 
C  3.30433  -2.21492     0.603387   1.50273    1.62963    -0.524374  
C  3.35305  -3.57823     0.945997  -0.624702   0.228354    0.0484023 
C  4.55414  -4.18585     1.28353    0.0564396  0.291031   -0.290946  
C  5.7371   -3.45046     1.24959   -0.379029   0.16163    -0.107661  
N  6.96811  -4.05917     1.62401    0.532552  -0.0462664   0.509493  
O  7.20742  -5.17996     1.21994   -0.149677   0.0133994   0.0140207 
O  7.70511  -3.42186     2.36426   -0.262501  -0.116397   -0.45436   
C  5.72488  -2.10901     0.872101  -0.195408  -0.288156    0.251199  
C  4.52472  -1.51833     0.559132   0.779224  -0.254093    0.158442  
C -0.299589  0.389865    0.229765  -1.17796    0.411884    0.198606  
C -1.47315   0.946563   -0.238239   0.439144  -0.237887    0.667856  
H -2.28307   4.5942     -0.179221   0.0177107 -0.15022     0.366387  
H -4.0277    4.2833     -0.445217   0.487916  -0.347333   -0.196432  
H -2.92611   4.77974    -1.76791   -0.350629   0.258303   -0.135401  
H -3.49859   2.24897    -2.93656   -0.178956  -0.054398   -0.780873  
H -3.35491   0.876007   -1.82471    0.0134489  0.913384    0.106031  
H -4.57472   2.17905    -1.55054   -0.0557931 -0.263885   -0.0430799 
H -0.209388  3.96673    -1.10535   -0.301272  -0.220364    0.308213  
H  1.77753   2.99685    -0.23398    0.334572   0.169233   -0.0926357 
H  2.88196   0.643487    0.439908   0.874288  -0.377523   -0.0934191 
H  1.36864  -1.96376    -0.0561586 -0.399303   0.32324     0.1021    
H  2.43509  -4.16362     1.00457    0.213433   0.197941   -0.0901294 
H  4.63553  -5.22834     1.55605   -0.272421   0.0285021  -0.00779294
H  6.65144  -1.57731     0.839176   0.291578   0.242085   -0.0226211 
H  4.52752  -0.485691    0.250789   0.025674  -0.0378008   0.00516778
H -0.308879 -0.605151    0.660986  -0.111257   0.0781775  -0.275288  
H -2.3737    0.360258   -0.164583  -0.0848176  0.00698892 -0.0910254 
36
Energy=-233.023776304 Properties=species:S:1:pos:R:3:forces:R:3
C -2.988     2.18155    3.33246   -0.17013    -0.295099   -0.577893 
N -2.97497   1.10776    2.31981   -1.54307     0.575491    2.49097  
C -4.20234   0.455543   1.98711   -0.204532   -0.0470142  -0.580782 
C -1.86405   0.902469   1.55609    1.68403    -0.800037   -0.929356 
C -0.841289  0.0628489  2.02222   -0.418952   -0.826614    0.677992 
C  0.280703 -0.218104   1.28779   -0.377278    0.102885   -0.216345 
C  0.458476  0.33261    0.0197761  0.265389    0.0810065  -0.434652 
C  1.60948   0.0858189 -0.814588  -0.00454614 -0.510531    0.0451397
C  2.61372  -0.756062  -0.483339  -0.634434    0.388662    0.110429 
C  3.79995  -0.930237  -1.26483    0.71855    -0.173917    0.0571138
C  4.04234  -0.407083  -2.55705   -1.36611     0.336593    0.680425 
C  5.22902  -0.578902  -3.17755    1.18162    -0.379986   -1.03515  
C  6.25823  -1.28598   -2.54397    0.14668     0.177375    0.0980081
N  7.5162   -1.47599   -3.21974   -0.103693   -0.595999    0.917031 
O  7.67971  -0.959917  -4.29358   -0.0226868   0.42322    -0.702543 
O  8.34827  -2.17583   -2.66333   -0.160213    0.143726   -0.0162206
C  6.07081  -1.79469   -1.25087   -0.0215769   0.182266   -1.14973  
C  4.85267  -1.6374    -0.65029   -0.121711    0.195367   -0.856063 
C -0.538633  1.15696   -0.501526  -0.153881    0.00732455  1.00826  
C -1.67876   1.38104    0.259216  -0.0960208   1.14388    -0.395009 
H -2.82099   3.12672    2.79044   -0.176334    0.0775738   0.455366 
H -2.13231   1.96202    3.94993    0.302332    0.349819    0.594992 
H -3.91471   2.26477    3.98787    1.07896    -0.464232   -1.19185  
H -4.96656   0.435502   2.79938    0.911472   -0.00621161 -0.490207 
H -4.59306   0.990401   1.13562   -1.01873     0.126901   -0.569821 
H -3.95281  -0.549304   1.6263    -0.29192    -0.0828691   0.33695  
H -1.00748  -0.549183   2.92278    0.103487    0.760768   -0.167163 
H  0.975278 -0.919016   1.68568    0.413997   -0.264582    0.174629 
H  1.5724    0.556759  -1.79428    0.202669    0.0252376   0.271023 
H  2.53369  -1.27294    0.486256   0.392623    0.255231   -0.666806 
H  3.28277   0.15469   -3.09854    0.0129398  -0.225058    0.329158 
H  5.36377  -0.24336   -4.21809    0.0999748  -0.0971668   0.682864 
H  6.84991  -2.36586   -0.804459   0.420696   -0.176276    0.259679 
H  4.70561  -2.13462    0.264814  -0.304902   -0.212541    1.02131  
H -0.313119  1.66992   -1.42387   -0.494423   -0.0487133  -0.095632 
H -2.38968   2.10617   -0.114478  -0.250278   -0.146479   -0.13612  
36
Energy=-231.560893732 Properties=species:S:1:pos:R:3:forces:R:3
C  1.74247   -0.314545 -5.88156   0.598784   0.352391    0.290462 
N  2.30105    0.467724 -4.76018  -0.144315  -1.0447     -1.02002  
C  3.01543    1.68455  -4.99358   0.0332608 -0.292468   -0.33089  
C  1.89573    0.158508 -3.49541  -0.187436  -0.546079    2.34106  
C  2.55763   -0.8479   -2.77617   0.899553   0.0396599  -0.508103 
C  2.22777   -1.17885  -1.48821  -0.510726   0.318117    0.735146 
C  1.19626   -0.516872 -0.824504 -0.114854   2.15558     0.413343 
C  0.760934  -0.514678  0.582981  0.0910844 -1.72025     1.69531  
C  0.832705   0.375206  1.59784   0.939266   2.52033    -1.06608  
C  0.670726   0.389024  3.06903  -1.40654   -2.65832    -0.604574 
C  0.013905   1.23023   3.99814   0.594143   0.647093   -2.31441  
C -0.291949   0.805215  5.24256   0.0133389 -0.510815    1.92387  
C  0.0373549 -0.495696  5.64235  -0.0629398 -0.0499192  -0.521961 
N -0.280708  -0.947637  6.97278   0.792278   0.00323311  0.602537 
O -1.43667   -1.04082   7.29101  -0.588134   0.079645   -0.0855017
O  0.655766  -1.18543   7.71989  -0.230919   0.00283859 -0.548509 
C  0.661045  -1.37219   4.74304  -0.0674735  0.927225    1.19762  
C  0.990448  -0.914916  3.49737  -0.236703   0.548269    1.07642  
C  0.519489   0.508013 -1.48566   0.537645  -0.419831   -1.2262   
C  0.91456    0.839545 -2.77517  -1.26992    0.103748   -0.474388 
H  2.56061   -0.399893 -6.6153   -0.398156  -0.234735    0.028755 
H  0.976252   0.337772 -6.26763  -0.652396  -0.130061   -0.766031 
H  1.29504   -1.34007  -5.67329   0.849526   1.47344     0.300988 
H  2.44746    2.5308   -5.44687   0.202102  -0.540446    0.0749175
H  3.39878    1.98098  -4.02976   0.0435042  0.382877    0.275821 
H  3.88826    1.4011   -5.59358  -0.0679821  0.49293    -0.345916 
H  3.49541   -1.27106  -3.16952  -0.787612  -0.0361203  -0.141847 
H  2.82469   -1.90589  -0.991076  0.211624  -0.43        0.442095 
H  0.291158  -1.48592   0.720705 -0.0697658 -0.186286    0.879129 
H  1.23128    1.37426   1.35969   0.0606302 -0.18633    -0.670848 
H -0.271046   2.25015   3.74456   0.141092  -0.254553   -0.25662  
H -0.719332   1.5055    5.9777    0.0907307 -0.507918   -0.461782 
H  0.941645  -2.34183   5.08007   0.0479665 -0.535094    0.110905 
H  1.56476   -1.55517   2.89198   0.301833  -0.535868   -0.814712 
H -0.354699   0.90896  -0.996016  0.189259   0.474843   -0.212178 
H  0.31002    1.56093  -3.30903   0.158246   0.297577   -0.0178062
36
Energy=-231.585150524 Properties=species:S:1:pos:R:3:forces:R:3
C  4.96755    4.43197   1.06621   -0.603928   -0.363161   0.446048 
N  4.29336    3.34536   1.80369   -0.135276    1.47745   -0.115594 
C  4.14005    3.39454   3.22573    0.355806    0.738658   0.298704 
C  3.55115    2.42707   1.12147   -0.963742   -1.92509   -1.09126  
C  4.16541    1.27538   0.607121   0.760703   -0.0507365  0.712979 
C  3.47074    0.294888 -0.051111  -0.93725    -0.412037  -0.255709 
C  2.09465    0.403936 -0.244056  -2.4007      0.746268   1.10428  
C  1.03385   -0.501915 -0.738767   1.36854    -1.3891    -1.44746  
C -0.203907  -0.872309 -0.341585   2.84467     0.214087   1.8905   
C -0.87965   -2.09623  -0.757436  -1.48164     0.202189  -1.4488   
C -0.701807  -3.48787  -0.573087   1.42547     1.84442    1.03729  
C -1.52045   -4.38822  -1.15785   -1.10716    -1.23783   -0.99244  
C -2.57791   -3.95574  -1.96741   -0.00926321  0.28604    0.319824 
N -3.44444   -4.91891  -2.59731    0.1217      0.306831  -0.937588 
O -3.84337   -5.84859  -1.94711   -0.0155793  -0.402821   0.517354 
O -3.70645   -4.74727  -3.77781    0.0719986   0.221141   0.452466 
C -2.80859   -2.58506  -2.1519     0.256875   -1.38187   -0.224936 
C -1.95134   -1.68861  -1.57674    0.131097   -1.21759    0.125735 
C  1.42988    1.51858   0.266994   1.43486     1.02202    0.433194 
C  2.16586    2.46751   0.964618  -0.693113    1.06841   -0.563051 
H  4.54915    4.44107   0.0464639  0.215401    0.197653   0.407379 
H  5.99324    4.10246   1.03397    0.732219    0.424978  -0.297191 
H  4.92065    5.4756    1.51777   -0.276624   -1.37849   -0.281266 
H  3.26498    2.87196   3.6789     0.52953     0.483198  -0.758892 
H  5.05415    2.95229   3.58989    0.348726   -0.42463    0.930245 
H  4.1824     4.45375   3.50585   -0.41074    -0.0954889  0.399243 
H  5.20314    1.03907   0.890807  -0.408199    0.499566  -0.47856  
H  4.00069   -0.578392 -0.34872    0.154885   -0.571302  -0.304167 
H  1.45766   -0.870016 -1.67035   -0.490993   -1.12413   -0.142786 
H -0.607124  -0.38346   0.559595   0.0602946  -0.317002  -0.319836 
H  0.0997228 -3.88488   0.0479457 -0.0203145   0.406995  -0.115719 
H -1.3078    -5.46592  -1.07525   -0.292072    0.63241    0.0546074
H -3.59054   -2.27799  -2.80518   -0.45479     0.156514  -0.264815 
H -2.0784    -0.676615 -1.83365   -0.0946051   1.05275    0.0605439
H  0.394028   1.6375   -0.011547   0.032238    0.26956    0.512296 
H  1.65374    3.37413   1.25897   -0.0490169   0.0401413  0.337392 
36
Energy=-232.790056738 Properties=species:S:1:pos:R:3:forces:R:3
C  2.61974   -5.0301      2.64442    -0.132611  -0.0861299 -0.893589 
N  2.64888   -4.47227     1.27812     0.533133  -1.5778     1.06881  
C  2.99575   -5.29883     0.162665    0.229756  -0.612052   0.229969 
C  2.08697   -3.25573     1.02545    -0.389638   2.21648   -0.443148 
C  2.84178   -2.08682     1.20479     1.06448   -0.400474  -0.130843 
C  2.35145   -0.837357    0.929804   -0.395087  -0.0561733 -0.503431 
C  1.05258   -0.671034    0.452301    0.220799  -0.204866  -0.602621 
C  0.476633   0.578988   -0.0056349  -0.141346   1.16485   -0.202967 
C  1.04523    1.48927    -0.82727     0.4504    -1.62987    0.072989 
C  0.550914   2.7887     -1.19282    -0.711951   0.999628   0.512521 
C -0.795618   3.10663    -1.48954     0.497455  -1.59487    0.376297 
C -1.20514    4.38547    -1.62955    -0.581885   1.56914   -0.684576 
C -0.292611   5.43679    -1.47903    -0.0470051 -0.064145   0.202599 
N -0.736967   6.79673    -1.64757     0.994152   0.0642382  0.377319 
O -1.81188    6.99814    -2.14776    -0.698206  -0.0656394 -0.264398 
O  0.0235967  7.67965    -1.28192    -0.110071  -0.245469  -0.0539827
C  1.04463    5.16757    -1.15453    -1.11524    0.1782    -0.585612 
C  1.44797    3.86567    -1.04656    -0.743038  -0.311342  -0.536225 
C  0.265864  -1.80204     0.234482    0.66804   -0.193806   0.840884 
C  0.817068  -3.05173     0.486017   -1.04016   -0.414387   0.492484 
H  1.64091   -5.52533     2.75242     0.282669  -0.186653   0.444515 
H  2.65862   -4.16173     3.28166     0.0238995  0.0771589  0.500668 
H  3.45508   -5.74728     2.93274    -0.906379   0.955644  -0.812352 
H  2.25675   -5.40193    -0.666466    0.237733   0.0659642  0.751097 
H  3.9049    -4.85811    -0.215477    0.478624   0.0231818 -0.855608 
H  3.2819    -6.26833     0.58736    -0.320609  -0.0435356 -0.450033 
H  3.9245    -2.1615      1.39282    -0.671754  -0.141995   0.417772 
H  3.01216   -0.00913648  1.02745     0.17852    0.605619   0.0769918
H -0.523496   0.731244    0.393771    0.0243779  0.321381  -0.152074 
H  2.01706    1.22289    -1.27254    -0.250004   0.239232   0.462147 
H -1.55195    2.33322    -1.61422     0.428411  -0.0700617  0.0790562
H -2.23567    4.60512    -1.95088     0.592143   0.0147023  0.352573 
H  1.73118    5.9779     -1.0871      0.311686   0.3908     0.157999 
H  2.47866    3.69545    -0.924188    0.951111  -0.428426   0.371264 
H -0.772103  -1.63348    -0.00826664  0.0428732 -0.403905  -0.327931 
H  0.158907  -3.90761     0.414207    0.0447104 -0.154619  -0.288569 
36
Energy=-231.853538937 Properties=species:S:1:pos:R:3:forces:R:3
C -4.27569  -1.64079   0.172701  0.203146   0.471126  -0.657686 
N -3.40461  -1.37991  -0.990104 -0.946267  -0.137431   0.221908 
C -3.94425  -1.10965  -2.28745  -0.8563     0.26796    0.169885 
C -2.07817  -1.12754  -0.799242  2.45388    0.087001   0.19506  
C -1.16517  -2.19146  -0.746635 -0.489539  -0.658793  -0.834969 
C  0.184108 -2.00482  -0.598948  0.725844   0.651271  -0.209939 
C  0.718046 -0.721968 -0.48968  -0.330715   1.77239    1.3494   
C  2.05519  -0.148229 -0.23209   1.45304   -2.03923    0.231472 
C  2.56841   0.59224   0.775532 -2.47914    0.893041  -2.13221  
C  3.88962   1.2156    0.775077  1.32816   -0.775263   0.875074 
C  4.53467   2.2912    0.11989  -2.36598   -0.599758  -0.26002  
C  5.83484   2.57749   0.344311  1.79779    0.211611   0.0739021
C  6.57975   1.80602   1.24464  -0.222175   0.118806   0.156648 
N  7.97002   2.11067   1.4674   -0.0732689 -0.930403   0.441241 
O  8.43911   3.08685   0.944687  0.115323   0.611432  -0.350579 
O  8.60516   1.33823   2.16856  -0.243831   0.184088  -0.127474 
C  5.97155   0.750148  1.93834   0.72334    0.755456  -0.734366 
C  4.66246   0.455772  1.67582   0.639364   0.862616  -0.544137 
C -0.142983  0.373225 -0.558313 -1.24408   -0.91617    0.185308 
C -1.49842   0.140076 -0.751324 -0.464116   0.895108   0.642106 
H -3.78836  -1.18594   1.05057  -0.396045  -0.14075   -0.247174 
H -4.25187  -2.71469   0.261077 -0.442951  -0.546549   0.546279 
H -5.35667  -1.29211   0.100761  1.48099   -0.167897  -0.255023 
H -3.24893  -1.1742   -3.15725  -0.289995   0.0983945  1.083    
H -4.71885  -1.85383  -2.38722  -0.434848  -0.367307  -0.651916 
H -4.45737  -0.142033 -2.23641   0.0594447  0.341515  -0.665538 
H -1.49607  -3.2066   -1.01721  -0.0707061  0.518233   0.607688 
H  0.81384  -2.86152  -0.638093  0.523337  -0.411288   0.16723  
H  2.70422  -0.662646 -0.93714   0.765803   0.609703  -0.0592237
H  1.85531   1.00162   1.50873   0.399775  -0.263029  -0.128946 
H  4.00729   2.92907  -0.587737 -0.16627   -0.347953   0.151649 
H  6.33947   3.35981  -0.244589 -0.259378  -0.382012   0.529547 
H  6.5657    0.149365  2.58532   0.288443  -0.226496   0.398002 
H  4.27232  -0.414553  2.11921  -0.650145  -0.67834    0.499209 
H  0.282004  1.34086  -0.339715 -0.410418   0.140811  -0.370882 
H -2.16144   0.993319 -0.694311 -0.121506   0.0981037 -0.294527 
36
Energy=-232.074076367 Properties=species:S:1:pos:R:3:forces:R:3
C -0.246458  -5.01994  -2.63346    0.343678   0.566472  -0.482897 
N  0.776939  -3.97216  -2.8165    -0.57886   -1.58003   -0.998634 
C  1.65571   -4.00116  -3.94559   -0.0871207 -0.581506  -0.422538 
C  0.717973  -2.82402  -2.08312    0.286677   1.66687    1.53012  
C  1.32218   -2.77139  -0.818037   0.818847  -0.793317  -0.0798644
C  1.33519   -1.63791  -0.0484662  0.0395138  0.393921  -0.414146 
C  0.733149  -0.464223 -0.49874    0.451036   0.182969  -0.306984 
C  0.790952   0.808724  0.187706   0.37466    1.13698    1.38201  
C  1.83903    1.28434   0.896443   1.83019   -1.21619   -0.508502 
C  2.11058    2.40538   1.81132   -2.40572    1.06395   -0.441702 
C  2.93503    3.55023   1.70239    0.167021  -1.94965   -1.30719  
C  2.74971    4.63164   2.48913    0.011893   1.34312    1.56077  
C  1.72166    4.64209   3.43974    0.0489413 -0.52047   -0.286333 
N  1.54766    5.78497   4.29952   -0.69567    0.918023  -0.502138 
O  1.95687    5.74442   5.4296     0.244901  -0.351259   0.317462 
O  0.963788   6.74328   3.81741    0.289765  -0.414556   0.0270245
C  0.862286   3.54069   3.55978    1.15166    1.01896    0.405192 
C  1.08383    2.44264   2.77587    0.768388   0.722428   0.0341243
C  0.137087  -0.454782 -1.75975   -0.0616491 -0.980836   0.419166 
C  0.184065  -1.61336  -2.52415   -1.15963    0.174761  -0.378191 
H -1.21204   -4.56752  -2.91272   -0.0814417 -0.509957   0.0252032
H -0.229898  -5.21264  -1.57316   -0.319271  -0.394949   0.3874   
H -0.0946247 -5.99708  -3.19686    0.169001   1.53231    0.568802 
H  1.76423   -3.07208  -4.55325   -0.401655  -0.56584    0.475861 
H  2.61047   -4.26974  -3.52126    0.997372   0.102702  -0.269892 
H  1.34009   -4.85919  -4.55085    0.13078    0.447996  -0.341727 
H  1.974     -3.59699  -0.491344  -0.784395   0.108494  -0.101177 
H  1.87468   -1.66304   0.868241   0.16432    0.153743   0.586281 
H -0.116795   1.39547   0.0664969  0.166244   0.182518   0.186214 
H  2.76023    0.680125  0.893384  -0.335628  -0.303996  -0.377258 
H  3.74788    3.60321   0.979749  -0.277959  -0.295988   0.0125373
H  3.45965    5.47306   2.45045   -0.549317  -0.403679  -0.0602595
H  0.11488    3.55107   4.31727   -0.460365   0.0024074  0.295659 
H  0.500767   1.59026   2.97521   -0.639982  -0.840821  -0.190013 
H -0.431548   0.423982 -2.0227     0.18531   -0.0607546 -0.483844 
H -0.374966  -1.61926  -3.45061    0.198463   0.045172  -0.260545 
36
Energy=-232.436753025 Properties=species:S:1:pos:R:3:forces:R:3
C  6.27098   2.59924   -0.712634   0.110695  -0.712855   0.572345 
N  5.88439   1.42776    0.0982378  1.64195    1.78308   -0.762231 
C  6.72721   1.02119    1.17914    0.0836233 -0.207679   0.0177484
C  4.63284   0.901308  -0.028347  -1.71495   -1.3861    -0.320911 
C  4.37323  -0.0512987 -1.02505    0.942871  -0.539655  -0.0304012
C  3.15022  -0.649263  -1.17952   -0.829531  -0.343307   0.47955  
C  2.08827  -0.327355  -0.336078  -1.45648    1.82035    1.34471  
C  0.655408 -0.682886  -0.223611   0.41529   -1.81717   -2.39756  
C -0.492376  0.02531   -0.133944   1.76482    0.355679  -0.160532 
C -1.81259  -0.528452  -0.172237  -0.669209  -0.457782   0.642724 
C -2.1677   -1.78723   -0.712282   1.54894    0.480294  -0.015087 
C -3.42096  -2.27636   -0.59899   -1.61173   -0.61078   -0.280461 
C -4.40676  -1.53788    0.0669649 -0.0631588  0.228105   0.226432 
N -5.75386  -2.03901    0.167436   0.742793  -0.969729  -0.22896  
O -6.62483  -1.32287    0.585471  -0.335374   0.623957   0.225639 
O -5.92431  -3.20265   -0.162072  -0.0112088  0.18495   -0.0483435
C -4.08993  -0.299697   0.643625  -0.248117  -0.855101  -0.825524 
C -2.82375   0.193565   0.492742   0.0580492 -0.589322  -0.66748  
C  2.29792   0.597635   0.686649   1.58206    0.655077  -0.549511 
C  3.56463   1.14771    0.833904  -0.321529   1.12075    0.472918 
H  6.4775    3.40486    0.0107885  0.16657    0.0425267 -0.476186 
H  5.38129   2.83522   -1.27336   -0.0643625  0.347732  -0.391508 
H  7.14795   2.48179   -1.42846   -0.89029   -0.231062   0.982337 
H  7.26322   1.83412    1.72325   -0.376413  -0.422782  -0.585542 
H  6.08963   0.485758   1.86512   -0.0832982 -0.121682   0.577142 
H  7.41538   0.277371   0.760425   0.5646     0.168894   0.35859  
H  5.21037  -0.486285  -1.59356   -0.424505   0.691683   0.0322805
H  3.05667  -1.41164   -1.91577   -0.277755  -0.384144  -0.492172 
H  0.643583 -1.74073   -0.476173  -0.909516  -0.290963   0.197523 
H -0.398751  1.11118    0.0266849 -0.253615  -0.511344  -0.0419285
H -1.44432  -2.40913   -1.23736    0.026609   0.404266   0.135301 
H -3.69745  -3.21444   -1.10599    0.0797346  0.496778   0.485947 
H -4.86343   0.265112   1.10755   -0.346634   0.225004   0.333499 
H -2.65231   1.17524    0.829187   0.481053   0.873712   0.480894 
H  1.4272    0.921688   1.23578    0.494178   0.0437745  0.413051 
H  3.67962   1.9402     1.56164    0.183842  -0.0951566  0.295708 
36
Energy=-232.286366644 Properties=species:S:1:pos:R:3:forces:R:3
C  1.11773   5.61794   1.28668   0.939332  -0.224686  -0.323808 
N  2.20313   4.73931   0.807829 -1.2531     2.23032   -0.52975  
C  3.52324   5.26274   0.646667  0.287125  -0.10178    0.26562  
C  1.99178   3.39546   0.713158 -0.20054   -2.11028   -0.846526 
C  1.41871   2.85865  -0.449464  0.303438   0.602481  -0.916224 
C  1.21769   1.51483  -0.625367  0.317497   0.0665655  0.329719 
C  1.57959   0.604608  0.366228  0.347628  -0.270503  -0.0251119
C  1.38454  -0.821874  0.269201 -0.0332632 -0.86085   -0.898831 
C  0.78416  -1.42831  -0.779019 -2.61222    1.62017    0.452455 
C  0.168986 -2.76768  -0.849965  1.94492   -1.03363   -0.111295 
C -1.10233  -3.38899  -0.851599  0.366439   2.54764    0.0559265
C -1.23506  -4.72587  -0.985275 -0.136551  -1.75617    0.212878 
C -0.100996 -5.53441  -1.12958  -0.016586   0.153126  -0.200273 
N -0.253439 -6.96146  -1.25443   1.03556    0.128495  -0.174473 
O -1.32257  -7.45432  -1.00899  -0.70838   -0.108972   0.129014 
O  0.732455 -7.59881  -1.59133  -0.204696   0.225493   0.0726385
C  1.17609  -4.95659  -1.16408  -1.03287   -0.718096   0.238198 
C  1.29317  -3.6047   -0.996834 -0.981067  -1.03082    0.204208 
C  2.17437   1.08277   1.53376  -0.47702    0.722887  -0.471255 
C  2.39848   2.44822   1.65262  -0.299656   0.0387762  1.19395  
H  1.51312   6.1099    2.19038  -0.401086   0.194035  -0.20946  
H  0.329891  4.93553   1.56104  -0.468204   0.0960214  0.141637 
H  0.707957  6.39655   0.564785  0.772386  -0.937058   0.546707 
H  3.58014   6.27094   0.172828 -0.269303  -0.845096   0.176531 
H  3.93435   5.30734   1.64304   0.841351   0.541184   0.581661 
H  4.11646   4.51548   0.106431 -0.0806025  0.402614  -0.211467 
H  1.29004   3.49714  -1.33771  -0.321304  -0.0649909  0.722991 
H  0.841427  1.18503  -1.56435  -0.248693  -0.236497  -0.412028 
H  1.8602   -1.40273   1.05617  -0.508396  -0.0457884  0.0369876
H  0.411941 -0.778204 -1.58679   0.109278  -0.153842   0.358491 
H -2.02063  -2.81317  -0.747114  0.364397   0.171622   0.0334346
H -2.22672  -5.19626  -0.891315  0.629523   0.212631  -0.233097 
H  2.02703  -5.59215  -1.23109   0.410678  -0.335273  -0.155006 
H  2.26747  -3.21924  -0.90502   0.846388   0.555695  -0.117649 
H  2.32122   0.371209  2.33178   0.423987   0.265751   0.103382 
H  2.76061   2.81022   2.60588   0.313614   0.0588164 -0.020174 
36
Energy=-232.369641128 Properties=species:S:1:pos:R:3:forces:R:3
C  5.45613   -1.18801   3.84091   -0.0380609  0.409319   -0.529313 
N  5.30773   -0.396229  2.60296    0.362942  -1.15656     1.0948   
C  6.4337     0.178923  1.93314    0.320044  -0.128865    0.530124 
C  4.12055   -0.466988  1.93577   -2.18967    0.522482   -1.22861  
C  3.07247    0.399375  2.28106    0.641991   0.809866    0.449114 
C  1.87019    0.408451  1.62407   -0.0393975 -0.168355   -0.737754 
C  1.63146   -0.463667  0.563336   0.912853   0.260308   -0.823509 
C  0.484332  -0.452856 -0.331932  -1.12501    0.379326    0.217565 
C  0.0474851  0.539527 -1.13898    0.539115  -0.345814    2.73123  
C -1.31124    0.611649 -1.62945   -0.323917   0.0970096  -1.85113  
C -2.57434    0.40461  -1.02614    1.93193   -0.137894    1.11096  
C -3.71871    0.483464 -1.73814   -1.52342   -0.232891   -0.958933 
C -3.67702    0.778481 -3.10631    0.227456   0.202781   -0.166871 
N -4.89035    0.839617 -3.88091   -0.384994  -0.182237    1.13127  
O -4.84926    1.23162  -5.01706    0.282496   0.151708   -0.620366 
O -5.91708    0.508709 -3.30818    0.173817  -0.00981075 -0.12719  
C -2.44861    1.02103  -3.73731   -1.0064    -0.391731    0.447624 
C -1.29821    0.906999 -3.00733   -1.01612   -0.0813517   0.420396 
C  2.64791   -1.3313    0.163878   0.200084   0.154221    1.1586   
C  3.86547   -1.27759   0.82983    0.0994227 -1.26676     0.0396848
H  5.22636   -0.503357  4.67366   -0.0366339 -0.482449    0.0806265
H  6.50978   -1.41485   3.83865    0.324761  -0.436279    0.545514 
H  4.86281   -2.1528    3.95244    0.507452   1.32098    -0.576089 
H  6.79827   -0.31535   1.00201   -0.212258   0.0241376   0.591864 
H  6.12623    1.18868   1.71037    0.122259   0.531758   -0.517847 
H  7.21831    0.261258  2.69457    0.192837  -0.131987   -0.476486 
H  3.26218    1.23409   2.97422   -0.0794784 -0.794215    0.0433884
H  1.15402    1.14394   1.90369   -0.57613    0.290787    0.0479551
H -0.0420027 -1.40301  -0.275867  -0.397779   0.198665   -0.174501 
H  0.684478   1.43465  -1.22065   -0.484586  -0.412883   -0.120935 
H -2.67136    0.175985  0.0340778  0.380955   0.0218341  -0.198098 
H -4.68198    0.228223 -1.26863    0.513325   0.348163   -0.344257 
H -2.43528    1.20091  -4.78612   -0.01539    0.17547    -0.512965 
H -0.391032   0.973944 -3.53537    1.00749    0.237377   -0.26031  
H  2.3887    -2.07996  -0.568946   0.470417   0.0968676  -0.217004 
H  4.60212   -2.02908   0.577857   0.2376     0.127029   -0.198537 
36
Energy=-231.71530124 Properties=species:S:1:pos:R:3:forces:R:3
C  6.18039    2.66336   1.13132   -0.911416    0.0760559  0.565668 
N  4.90393    2.60447   1.87156    0.980619   -0.325149  -0.6207   
C  4.51455    3.59327   2.82977    0.583611    0.839073  -0.338585 
C  3.94275    1.73821   1.44113   -1.76124    -1.8514    -0.408658 
C  3.93223    0.41651   1.91152    0.32603     0.177935   0.970867 
C  2.97166   -0.49169   1.55142   -1.06768    -0.215943  -0.308051 
C  1.94329   -0.133691  0.681354  -1.43918     1.78751   -2.10066  
C  0.759604  -0.776727  0.0574124  0.64487    -2.89118    0.763889 
C  0.0341757 -0.606139 -1.07026    2.09412     1.05228    0.32982  
C -1.03485   -1.3962   -1.63653   -1.26009    -1.1034     0.982287 
C -0.971632  -2.76307  -1.99701    1.53722     1.15825    0.615121 
C -2.0865    -3.47393  -2.26998   -1.65613    -0.954369  -0.820387 
C -3.34486   -2.86404  -2.19795    0.383958    0.369481   0.0902386
N -4.53086   -3.61524  -2.52172   -0.277957   -0.767915   0.904353 
O -5.15884   -3.33732  -3.50894   -0.00758239  0.396468  -0.397856 
O -4.84199   -4.50032  -1.73971    0.314144    0.271407  -0.272207 
C -3.45503   -1.51978  -1.81475    0.0607519  -1.26365   -0.90908  
C -2.3136    -0.807516 -1.57161    0.670849   -0.6665    -0.482294 
C  1.89323    1.17492   0.20118    1.8422      0.733167   0.646045 
C  2.86263    2.07447   0.625328   0.074087    0.648625  -1.13661  
H  6.58671    1.6389    1.11156   -0.0771299   0.411763  -0.228639 
H  6.78552    3.28069   1.77504    0.643547    0.191381  -0.115107 
H  6.17654    3.10314   0.0816304 -0.405446   -0.454298   1.10783  
H  3.61279    3.38248   3.45155    0.72477    -0.147786  -0.92334  
H  5.38281    3.66947   3.46546    0.182291    0.30884    0.848735 
H  4.44023    4.55086   2.30095   -0.558273    0.407723   0.341698 
H  4.59679    0.128794  2.74145    0.0398245   0.154951  -0.780892 
H  2.99734   -1.45273   2.00725   -0.070464   -0.689755   0.0944011
H  0.651431  -1.67315   0.663785  -1.00787    -0.52756   -0.348845 
H  0.26749    0.276975 -1.68618   -0.211527   -0.277278   0.149405 
H -0.0229964 -3.29323  -2.06607   -0.0544057   0.420998   0.119969 
H -2.00716   -4.50942  -2.63736   -0.132271    0.551368   0.368132 
H -4.41644   -1.06354  -1.80802   -0.454034    0.249791   0.125585 
H -2.42336    0.225494 -1.40696    0.124094    0.99968    0.482129 
H  1.16614    1.38337  -0.568618   0.22072     0.65798    0.468738 
H  2.8701     3.05141   0.160148  -0.095006    0.271447   0.217    
36
Energy=-233.444322396 Properties=species:S:1:pos:R:3:forces:R:3
C  5.19857    2.49094    3.23374   0.192815  -0.569708    1.01765   
N  4.06624    1.66871    3.63252   0.765124   1.22622     0.100697  
C  3.94226    1.2604     4.98438  -0.317945  -0.0939261   0.241281  
C  3.26171    1.15819    2.66205  -0.432886  -0.851578   -0.972213  
C  2.57822    1.96168    1.7382    0.0175858  0.119367    0.484823  
C  1.74504    1.42179    0.790664 -0.430667   0.219523    0.106736  
C  1.58103    0.0428289  0.641146  1.1359    -0.463351    0.939264  
C  0.795653  -0.563139  -0.378338  0.179339  -0.903655    0.278126  
C -0.0208327  0.018026  -1.25874  -0.0323739  0.0461745  -0.580283  
C -0.747854  -0.652172  -2.30776  -0.108753  -0.307976    0.838615  
C -1.09919   -2.01104   -2.22451  -0.389476  -0.208435    0.105411  
C -1.82383   -2.601     -3.22924  -0.210019   0.687405   -0.619203  
C -2.2126    -1.85306   -4.36199   0.608584  -0.838439    0.511084  
N -2.93181   -2.53805   -5.39833  -0.11383    0.759573   -0.606915  
O -3.38657   -3.61942   -5.10678  -0.201649  -0.612631    0.0670695 
O -3.08717   -2.01904   -6.50206   0.387624   0.0280181   0.935825  
C -1.82422   -0.531847  -4.42724  -0.757301   0.522955   -1.22639   
C -1.18964    0.0917712 -3.39884   0.712962   0.311231    0.352087  
C  2.34902   -0.802493   1.52016  -0.324838   1.7645     -0.484003  
C  3.13932   -0.236113   2.50383  -0.692272  -0.0378222  -0.877991  
H  6.00466    1.77469    2.9902    0.272712   0.502124    0.232906  
H  5.52833    3.23131    4.01597  -0.452638  -0.855489   -0.693421  
H  4.93694    2.9843     2.33273  -0.110748   0.688691   -0.712643  
H  3.22865    0.466517   5.01955  -0.294976  -0.932332    0.0555227 
H  4.87172    0.947814   5.45253   0.154174   0.0713298  -0.00785332
H  3.44704    2.03995    5.55803   0.320647   0.539608    0.398925  
H  2.62365    3.03644    1.84583   0.12951    0.00453389 -0.0601501 
H  1.13679    2.11904    0.220328  0.212674  -0.257186   -0.12907   
H  0.937071  -1.63758   -0.40829  -0.254847  -0.0978515  -0.0850464 
H -0.0577094  1.08396   -1.30663  -0.138923   0.529661    0.090938  
H -0.940249  -2.60813   -1.32971   0.359196   0.308602   -0.207629  
H -2.12329   -3.61959   -3.20432  -0.127983  -0.604781    0.21042   
H -2.09891    0.0179444 -5.31289  -0.0983826  0.16723    -0.13504   
H -0.926785   1.14863   -3.41417  -0.19122   -0.283807   -0.259895  
H  2.36247   -1.86134    1.38016  -0.155984  -0.336199   -0.0449768 
H  3.73067   -0.913392   3.06436   0.388865  -0.241573    0.735343  
36
Energy=-232.859038974 Properties=species:S:1:pos:R:3:forces:R:3
C  0.754681   -2.25261    5.23709    0.0461884  0.384585   -1.03365  
N  0.145524   -2.66013    3.97912    0.573119   0.553244    0.315118 
C -0.562323   -3.883      3.84005    0.458958  -0.811931    1.20081  
C  0.452985   -1.96229    2.85298    0.9574     0.683631   -1.41957  
C  0.179817   -0.594838   2.70558   -0.345695  -0.472803    0.229118 
C  0.469253    0.0772024  1.54452   -0.361834   0.174907   -0.418217 
C  1.11488    -0.537017   0.469024   0.277501  -1.65768     1.02261  
C  1.49703     0.10699   -0.741053   0.450869   0.197097   -0.678418 
C  1.07807     1.28358   -1.20968   -0.227233  -0.628469    0.527584 
C  1.51491     1.91118   -2.43361   -0.118754   0.320691   -0.876284 
C  1.01065     1.61467   -3.71217   -0.287685   0.0403355   0.395372 
C  1.47394     2.29097   -4.81245    0.802068   1.08084     0.122    
C  2.47026     3.28176   -4.67332   -1.37406   -1.04786    -0.061568 
N  2.92612     3.93866   -5.86567   -0.149445   0.688033   -0.843232 
O  4.08046     3.733     -6.15954    0.508649   0.0106968   0.03112  
O  2.17161     4.62903   -6.54818    0.302184  -0.895613    1.11194  
C  2.96617     3.52529   -3.41019    0.895603   1.31222    -0.658146 
C  2.45143     2.93297   -2.29961   -0.0988511 -0.846354    0.59991  
C  1.48921    -1.91844    0.638142  -0.751676   1.57419     0.852287 
C  1.13792    -2.59074    1.79467    0.0770052  0.914157   -0.627561 
H  0.951984   -1.1726     5.10761    0.318228  -0.575327    0.285282 
H  1.68725    -2.80823    5.5377    -0.765191   0.363401   -0.47943  
H  0.00343264 -2.34568    5.97915   -0.505698  -0.231023    1.086    
H -1.50334    -3.75422    4.32856   -1.30352    0.0870822   0.0936738
H -0.712968   -4.2693     2.83564    0.291197   0.345439    0.0409311
H -0.0692619  -4.61094    4.47957    0.335722  -0.726384   -0.229094 
H -0.371026   -0.0849207  3.48361    0.119968   0.0177014   0.0861847
H  0.0843139   1.08991    1.45702    0.356177  -0.0690026  -0.0590919
H  2.25548    -0.445599  -1.28393   -0.172018  -0.00305395 -0.352922 
H  0.427907    1.87961   -0.608095  -0.492356   0.263323    0.25681  
H  0.160536    0.956054  -3.87333    0.415769  -0.18993     0.341638 
H  1.11406     2.11097   -5.79525   -0.417388  -0.227393   -0.491027 
H  3.75003     4.2602    -3.32326    0.111428   0.198352    0.120195 
H  2.79557     3.15746   -1.29093    0.0729918  0.0992887  -0.408905 
H  2.08958    -2.4118    -0.0947173  0.0796277 -0.106566   -0.363275 
H  1.50826    -3.57963    1.88147   -0.0792536 -0.81983     0.2818   
36
Energy=-232.283503677 Properties=species:S:1:pos:R:3:forces:R:3
C  5.60969   2.95821   2.44097   -0.605255   -0.793694  -0.493152  
N  4.22337   3.26099   2.116      1.87851    -0.0554336  0.677185  
C  3.60468   4.37315   2.74073   -0.672733    0.162582  -0.0333788 
C  3.50837   2.35634   1.39483   -1.079      -1.25452   -0.221564  
C  3.87198   1.95445   0.101558  -0.113257    0.642918   0.404579  
C  3.11275   1.06559  -0.617471  -0.812145   -0.795575  -0.782858  
C  1.97592   0.4543   -0.0838928 -2.0657     -0.166436   3.52235   
C  1.04665  -0.672083 -0.374504   2.33029     0.354689  -2.97396   
C -0.274889 -0.853485 -0.362916   0.438869    0.607977   0.205574  
C -0.991478 -1.85816  -1.10834    0.350237   -0.821432   0.71412   
C -0.519902 -3.17385  -1.26158   -0.0612808  -0.153033   0.23667   
C -1.25846  -4.09665  -1.95842   -0.980787    0.35604   -0.571635  
C -2.49247  -3.73097  -2.5391     1.05043    -0.16746    0.54144   
N -3.20816  -4.72945  -3.28174   -1.07457    -0.392935   0.0318638 
O -2.59593  -5.24527  -4.18742    0.356775   -0.208438  -0.269136  
O -4.35838  -5.04465  -2.98278    1.02542     0.804946   0.060907  
C -2.91032  -2.4248   -2.3976    -1.49674    -0.340521  -0.465211  
C -2.23834  -1.52475  -1.63108    0.751119    0.763621   0.217152  
C  1.63971   0.782881  1.27847    1.6418      1.2414    -0.793343  
C  2.38672   1.72302   1.96482   -0.216059   -0.58573   -0.723101  
H  5.86014   2.08691   1.80836    0.167489    0.204853   0.646554  
H  5.82522   2.75353   3.52745   -0.455252    0.134607  -0.922803  
H  6.1858    3.77534   2.08871    0.983779    0.848766   0.00283472
H  2.61249   4.07464   2.9999    -0.886232   -0.143096   0.733836  
H  4.12281   4.74887   3.61888    0.141005   -0.116831  -0.135557  
H  3.42491   5.16132   2.01376    0.457129    0.580366  -0.180528  
H  4.70915   2.43959  -0.380672   0.0490886  -0.101068   0.0537436 
H  3.37823   0.929713 -1.66268   -0.0602212  -0.313356   0.14488   
H  1.67034  -1.32095  -0.978911  -0.415426   -0.922038  -0.264595  
H -0.892504 -0.135925  0.130563  -0.337522    0.501849   0.197185  
H  0.355341 -3.5519   -0.738632  -0.00191417  0.475905  -0.228285  
H -0.949684 -5.10432  -2.08907    0.34735    -0.573589   0.0812283 
H -3.83757  -2.15109  -2.87444   -0.213855    0.126417   0.0131186 
H -2.58634  -0.506089 -1.46525   -0.111009   -0.343068  -0.229951  
H  0.856562  0.262272  1.78502   -0.257715   -0.0559731  0.063277  
H  2.12801   1.86082   2.983     -0.0526152   0.497282   0.74056   
36
Energy=-232.913675463 Properties=species:S:1:pos:R:3:forces:R:3
C  2.08716    -1.69184    5.30203  -0.801155  -1.70706     0.559788 
N  1.63004    -2.50929    4.18805  -0.352874   1.12734    -0.132914 
C  1.49758    -3.92212    4.24249   0.902205  -0.288244    1.21504  
C  1.48476    -1.89648    2.98262   0.216202   0.783558   -1.54123  
C  0.634368   -0.799532   2.78311  -0.149311  -0.505045    0.331297 
C  0.480358   -0.22191    1.54774  -0.346909  -0.00725968 -0.0960866
C  1.20951    -0.641376   0.432771  1.18764   -0.437694    1.34264  
C  1.17582     0.0693031 -0.803229  0.175186  -0.606436   -1.15191  
C  0.706589    1.27706   -1.12046  -0.326724  -0.611916    0.928836 
C  0.636363    1.85268   -2.44327  -0.0897924  0.448366   -0.627847 
C -0.528692    1.98505   -3.21917  -0.0739687  0.246743    0.544196 
C -0.475633    2.59118   -4.44897   1.05465    0.544691   -0.31439  
C  0.751025    3.07619   -4.95272  -0.966675  -0.958371    0.21448  
N  0.744314    3.65914   -6.26444   1.03545    0.169055   -0.557019 
O -0.234354    4.3048    -6.55855  -0.473421   0.0757659  -0.0615135
O  1.70851     3.52067   -7.01469  -0.559966  -0.151385    1.01836  
C  1.87986     2.90155   -4.18075   0.970056   0.882678   -1.06651  
C  1.82856     2.39004   -2.92181  -0.0184631 -0.818691    0.479938 
C  2.15886    -1.70583    0.639449 -1.40713    1.17107     0.608778 
C  2.25709    -2.31013    1.87966  -0.433048   0.736383   -0.683779 
H  2.73385    -2.37023    5.88828  -0.351613   0.442638    0.260947 
H  1.25637    -1.26756    5.93334   0.684184  -0.456206   -0.465353 
H  2.70693    -0.91939    4.92403   0.35156    0.857491   -0.302638 
H  0.822802   -4.13191    5.04336  -1.07351   -0.459929    0.518464 
H  1.18072    -4.44094    3.34183   0.12588    0.545669   -0.0541909
H  2.43606    -4.3173     4.6234    0.5787    -0.643672   -0.318639 
H  0.00352799 -0.472129   3.59773   0.137953   0.0494155   0.0731965
H -0.310738    0.51687    1.44884   0.330667   0.0626553  -0.159223 
H  1.59749    -0.561124  -1.57788  -0.100724   0.186783   -0.51166  
H  0.411051    1.94053   -0.337943 -0.479462   0.261479    0.496738 
H -1.52005     1.7472    -2.84091   0.400362  -0.391655    0.0778976
H -1.33063     2.72547   -5.06441  -0.633845   0.0214769  -0.205189 
H  2.81472     3.24631   -4.59216   0.213011   0.125001   -0.0161903
H  2.70372     2.29812   -2.28     -0.127706   0.129094   -0.384817 
H  2.83173    -1.99188   -0.139244  0.097764  -0.0926205  -0.362952 
H  3.02476    -3.03368    1.97842   0.304822  -0.731164    0.34345  
36
Energy=-232.169947792 Properties=species:S:1:pos:R:3:forces:R:3
C  6.72067    0.0266095  1.14633    1.22619    -0.564414  -1.36876  
N  6.09604   -0.29994   -0.126929  -0.549558   -0.208418   0.931138 
C  6.79323   -0.329426  -1.36352    1.2543      0.704516   0.418448 
C  4.7408    -0.41164   -0.149869  -1.80368     0.21831   -0.0136974
C  4.03766   -1.32237    0.651652   0.606122   -0.175395  -0.612198 
C  2.67189   -1.43842    0.583098  -0.784231   -0.406286  -0.247779 
C  1.89379   -0.613113  -0.231885   1.28368     3.74204    0.685357 
C  0.459556  -0.299214  -0.0571717 -0.25291    -2.44139   -1.03193  
C -0.405706   0.599461   0.415275   1.20336     0.264917  -0.573343 
C -1.84127    0.574121   0.280817  -0.0117639  -1.15518   -0.0565821
C -2.48437   -0.413061  -0.486513  -0.158324   -0.285738   0.293139 
C -3.85434   -0.457718  -0.548435  -0.672811    0.843654   0.556376 
C -4.63112    0.494464   0.147014   0.972415   -0.814346  -0.454833 
N -6.05918    0.414683   0.0243587 -1.11276    -0.206985   0.664993 
O -6.50668    0.727587  -1.05406   -0.0297534   0.0696098 -0.402798 
O -6.76076    0.024036   0.955439   1.20625     0.438475  -0.583085 
C -3.96871    1.46825    0.863724  -1.42411     0.401153   0.729846 
C -2.61705    1.46943    1.01271    1.18783     0.296289  -0.468847 
C  2.59062    0.393419  -0.992382   0.36341    -1.4007     1.296    
C  3.97168    0.455491  -0.950271  -0.764345   -0.554076   0.134132 
H  7.48898    0.778678   0.88904    0.111664   -0.395713   0.457666 
H  7.17243   -0.858398   1.67685   -0.273006    0.739508  -0.502828 
H  6.00424    0.509988   1.76014   -0.654988    0.19364    0.661674 
H  7.48287   -1.14311   -1.30835    0.533623   -1.13984   -0.362296 
H  6.20707   -0.398164  -2.27592   -0.264654    0.0879991  0.452052 
H  7.45564    0.532571  -1.37681    0.0770305   0.661039  -0.568253 
H  4.59419   -2.0245     1.25669    0.00293273  0.131869   0.0889862
H  2.22464   -2.27142    1.11928   -0.220879    0.38476    0.148735 
H  0.0895814 -1.17976   -0.570077  -1.35076    -0.28926    0.143158 
H -0.0346985  1.52183    0.804444   0.352604    0.377346   0.576338 
H -1.95344   -1.24536   -0.942411   0.10171     0.516543  -0.0550216
H -4.38408   -1.19189   -1.10358   -0.112884   -0.56271   -0.373381 
H -4.57343    2.20852    1.36212   -0.0279115   0.139405   0.217587 
H -2.08545    2.19955    1.62149   -0.39963    -0.0802779 -0.118631 
H  2.04787    1.13224   -1.54058   -0.277217    0.127377  -0.180197 
H  4.41123    1.26411   -1.47518    0.663051    0.342282  -0.481156 
36
Energy=-233.033276969 Properties=species:S:1:pos:R:3:forces:R:3
C  4.55815   4.24511   1.63883   -0.367812   -0.737529   1.50696  
N  4.95281   2.86356   1.40159   -0.925121    1.41014    0.0780001
C  6.32314   2.50056   1.37962    0.159911   -0.464466  -0.189261 
C  3.97834   2.00587   0.996043  -0.772795   -0.980935  -1.02141  
C  2.83883   1.72882   1.76483    0.562368    0.056172   0.27165  
C  1.88759   0.832179  1.3469    -0.0169191  -0.181196   0.329597 
C  1.9574    0.196082  0.105413   0.690211    1.30811   -0.481817 
C  0.89196  -0.606906 -0.396534   0.650567   -0.814246  -0.928055 
C -0.359669 -0.779049  0.0315939 -0.705383    0.245113   0.930546 
C -1.36837  -1.69429  -0.45703    0.211678    0.534096  -0.453898 
C -2.47952  -2.17188   0.260005  -0.145903    0.560298   0.14285  
C -3.41598  -2.96024  -0.359818   0.387524   -0.126303  -0.951902 
C -3.26645  -3.31005  -1.71958   -0.489256   -0.236683   1.98415  
N -4.27516  -4.15924  -2.28747    0.0995801  -0.572698   0.185508 
O -4.33969  -4.16221  -3.49453   -0.100754    0.0260337 -0.750897 
O -4.98486  -4.86642  -1.57477    0.720374    0.9164    -0.121378 
C -2.14912  -2.85184  -2.38465   -0.460038   -0.405317  -1.59314  
C -1.26307  -1.99317  -1.813      0.567833   -0.334202   0.233603 
C  3.07291   0.540133 -0.739757  -0.848872    0.159209   1.60751  
C  4.04844   1.40364  -0.275372  -1.0291     -0.684707   0.0676001
H  4.70048   4.3605    2.72903   -0.483686    0.681091  -0.122952 
H  3.51014   4.51841   1.32938    1.15607    -0.641447   0.293102 
H  5.26836   4.87223   1.16343    0.481916    0.796132  -0.636626 
H  6.46171   1.85903   0.537021   0.506417   -0.329206  -0.992426 
H  7.01565   3.33648   1.33018   -0.193414    0.0612491  0.0937447
H  6.55193   1.83937   2.21178    0.206273    0.220213   0.67957  
H  2.76366   2.14863   2.75825   -0.0122881   0.146605  -0.0725307
H  1.12184   0.560059  2.06869   -0.0717356   0.0660645 -0.355971 
H  1.24337  -1.16193  -1.25896   -0.168994   -0.37185   -0.060764 
H -0.738098 -0.139509  0.798173   0.0698769   0.237234   0.821438 
H -2.71846  -1.84079   1.26784    0.506439   -0.119516  -0.0828262
H -4.27747  -3.3331    0.136786  -0.464828   -0.100896   0.447845 
H -2.03058  -3.15427  -3.41255    0.00562511  0.0234846 -0.254949 
H -0.406965 -1.57946  -2.34424   -0.482908   -0.309109  -0.0965338
H  3.12244   0.183278 -1.74531   -0.0256771  -0.250783  -0.28314  
H  4.79871   1.66794  -0.97526    0.782816    0.21344   -0.223197 
36
Energy=-232.979211879 Properties=species:S:1:pos:R:3:forces:R:3
C  0.865315  -5.18551  -2.15999    1.25913   -0.194861   0.830603 
N  0.505168  -4.77224  -0.810842   0.332594   0.551559  -1.0428   
C -0.202918  -5.61428   0.0846483  0.0925295 -0.903827  -0.510683 
C  0.645557  -3.45244  -0.513976  -0.402041   1.74841    0.254144 
C  1.87673   -2.78417  -0.576495  -0.0792588 -0.605819   0.244692 
C  1.99617   -1.45959  -0.237811   0.240691   0.029972   0.305048 
C  0.894213  -0.679507  0.119889  -0.916311  -1.24094   -0.857255 
C  0.985186   0.724282  0.340178  -0.71168    0.514273   0.74586  
C  2.01467    1.55905   0.189112  -0.153468  -0.873182   0.0975508
C  2.00986    2.96903   0.495583   0.208675   0.604642   0.430852 
C  2.09967    3.50399   1.79275    0.296733  -0.252528  -0.0610124
C  2.11438    4.86302   1.98107   -0.0981     0.714054  -0.968756 
C  2.02658    5.73719   0.87572   -0.105917  -0.712676   0.844269 
N  2.01147    7.14899   1.13487    0.40293    0.648447  -0.64093  
O  1.49165    7.48791   2.17221   -0.195674   0.114795   0.483776 
O  2.52469    7.94351   0.349334  -0.417589  -1.11601    0.2564   
C  1.90713    5.18005  -0.379682   0.377842   1.40706   -0.817871 
C  1.98693    3.83915  -0.591366  -0.366308  -0.85274   -0.0323084
C -0.394122  -1.32507   0.0980493  1.89278   -0.0641723 -0.242139 
C -0.4837    -2.67439  -0.192233   0.598469   0.983191   0.165151 
H  1.71173   -5.87613  -1.99051    0.126493   0.159525  -0.787203 
H  1.14575   -4.35722  -2.86997   -0.350735  -0.745241   1.10129  
H  0.065331  -5.7621   -2.5489    -0.830672  -0.413257  -0.702644 
H  0.352699  -5.6725    0.994942   0.256305   0.290623   1.06366  
H -1.23264   -5.33672   0.292977  -0.197008   0.0057139 -0.121314 
H -0.130694  -6.63087  -0.293932  -0.47172   -0.162485  -0.280466 
H  2.77038   -3.35362  -0.790688  -0.0574496 -0.0244672 -0.158646 
H  3.00552   -1.06326  -0.163332  -0.264438   0.169628  -0.171794 
H  0.0355957  1.10544   0.698391   0.0629729  0.408362   0.193015 
H  2.90473    1.20476  -0.282212   0.545153  -0.20935   -0.159233 
H  2.29402    2.8931    2.67109   -0.38555   -0.178579  -0.364258 
H  2.19403    5.31273   2.93984    0.104103   0.0842136  0.651558 
H  1.80713    5.8589   -1.2111     0.042943   0.0974499 -0.216544 
H  1.9502     3.38929  -1.58261   -0.0496156  0.367645   0.193713 
H -1.28781   -0.758344  0.24325   -0.225041   0.263324   0.178545 
H -1.46618   -3.06492  -0.261734  -0.561763  -0.612757   0.095727 
36
Energy=-233.174995553 Properties=species:S:1:pos:R:3:forces:R:3
C  6.69091    0.924006 -0.994106   0.477836   0.477811   1.75975  
N  6.10093   -0.144551 -0.200164  -0.0913946  1.4877    -0.648486 
C  6.89272   -1.21818   0.279494  -0.0444144 -0.210731   0.216669 
C  4.74308   -0.173753 -0.128955  -1.46329   -0.54337   -0.322743 
C  3.98445    0.884485  0.391519   0.451358  -0.162921   0.249118 
C  2.61694    0.81428   0.483605  -0.0172836  0.0930904  0.438843 
C  1.89274   -0.278877  0.0026429  1.09935   -0.446106  -0.885372 
C  0.470843  -0.328084 -0.0147362 -0.239878  -0.995481  -0.348388 
C -0.415968   0.572345  0.412222  -0.354506   1.10974    0.593289 
C -1.85994    0.483595  0.45218    0.432623  -0.0264733 -0.698364 
C -2.72436    1.29578   1.20719    0.233358   0.453702  -0.227832 
C -4.0841     1.17353   1.07012   -0.181832  -0.701495  -0.756452 
C -4.62852    0.222638  0.179567   0.225002   0.423034   1.12883  
N -6.05838    0.114253  0.114641  -0.109704  -0.780757  -0.636583 
O -6.68473    1.07819   0.48837   -0.332319   0.448236   0.287636 
O -6.58984   -0.901862 -0.328962   0.849636   0.532628   0.245229 
C -3.75371   -0.579827 -0.521474  -0.965788  -0.813769  -0.967957 
C -2.40593   -0.406932 -0.468657   0.268595  -0.489136   0.385555 
C  2.64814   -1.3353   -0.622169   0.057578   1.63199    0.836602 
C  4.02927   -1.26877  -0.653859  -1.1339     0.352208   0.251837 
H  7.60768    1.1765   -0.430308  -0.183909   0.568168  -0.405751 
H  6.03862    1.82966  -1.14606    0.580443  -1.17289    0.359006 
H  6.99834    0.51919  -1.92432    0.18582   -0.205242  -1.2114   
H  6.2537    -2.06857   0.375535  -0.368951  -0.895337  -0.252894 
H  7.75001   -1.46373  -0.341415   0.0373855  0.13302   -0.0628212
H  7.18452   -1.03258   1.31023    0.631081   0.341022   0.251927 
H  4.49725    1.72881   0.830745   0.0442673  0.0417887 -0.137071 
H  2.12319    1.607     1.03967   -0.0933112 -0.128624  -0.319142 
H  0.121988  -1.25663  -0.452247  -0.1766    -0.155904   0.246264 
H -0.0704066  1.53344   0.723278   0.441862   0.424699   0.545902 
H -2.37345    2.12699   1.81414    0.263754  -0.460331   0.0652289
H -4.77543    1.77333   1.60874   -0.242683   0.471107   0.380998 
H -4.18346   -1.32399  -1.17234   -0.0709955 -0.108597  -0.219686 
H -1.70608   -0.996427 -1.05941   -0.610651   0.122304   0.034772 
H  2.14934   -2.14024  -1.11635   -0.25218   -0.280824  -0.0371841
H  4.51404   -2.04219  -1.19183    0.653647  -0.534266  -0.139332 
36
Energy=-232.386891514 Properties=species:S:1:pos:R:3:forces:R:3
C  5.03541  -3.18912   -2.96622   -0.767236    0.437982    0.671256  
N  4.02229  -2.21089   -3.33539    0.812116   -0.537524    0.538454  
C  4.06092  -1.53079   -4.58034    1.04749    -0.374947   -0.608244  
C  3.16759  -1.76763   -2.37482   -0.557155    0.911879    1.37736   
C  2.29601  -2.61779   -1.67923    0.111973    0.201399   -0.629197  
C  1.41893  -2.13842   -0.738794  -0.956017    0.365852    0.816181  
C  1.38811  -0.792779  -0.365866   2.16608     3.79752    -0.41174   
C  0.852693  0.07084    0.728078  -1.58721    -3.94201     0.0403109 
C  0.371628  1.30803    0.860125  -0.105388   -0.0863389  -0.589205  
C -0.526111  1.76824    1.89002    1.07127    -0.520142    0.61021   
C -0.785192  1.00275    3.04059    0.130757    0.0929968   0.502028  
C -1.60818   1.48968    4.02457   -0.391921    0.861518   -0.284037  
C -2.21288   2.75803    3.88567    0.199235   -0.960848    0.0865459 
N -3.09255   3.20098    4.92995    0.0367899   0.92467     0.0531945 
O -3.65329   2.32904    5.55159   -0.26313    -0.451504    0.340415  
O -3.23121   4.39754    5.17641    0.362342   -0.798003   -0.702342  
C -1.96362   3.46875    2.73091   -0.539215    1.39397     0.436847  
C -1.07713   3.0433     1.79159    0.187852   -0.480216   -0.898534  
C  2.34224   0.0802944 -1.0018     0.0389637  -2.01883    -0.987883  
C  3.17845  -0.413667  -1.98654   -0.682651    0.00220933  0.690859  
H  4.5916   -3.73258   -2.11195    0.651774    0.231759   -0.186242  
H  6.05101  -2.77584   -2.7083    -0.952586   -0.13121    -0.185637  
H  5.09975  -3.87441   -3.7724     0.493466   -0.767947   -0.772411  
H  3.33196  -1.98065   -5.21829   -1.08968    -0.0600929  -0.649219  
H  3.9232   -0.453156  -4.55798    0.094422   -0.0162273   0.194346  
H  4.99326  -1.80557   -5.06742    0.440553    0.480516   -0.0264567 
H  2.23764  -3.6576    -1.96934    0.0624298   0.00249404  0.0913027 
H  0.675269 -2.83653   -0.363265   0.132291    0.173127    0.271795  
H  0.592099 -0.685329   1.45994   -0.322701    0.372944    0.955366  
H  0.526672  2.01155    0.0721615  0.137512    0.403499   -0.468871  
H -0.257768  0.0789554  3.26613   -0.214447    0.140631   -0.429669  
H -1.82254   0.954004   4.91615    0.0241966  -0.440316    0.492975  
H -2.45835   4.42044    2.62315   -0.00661774  0.238586   -0.0369353 
H -0.828758  3.62064    0.902052  -0.267674    0.0373219   0.329404  
H  2.45314   1.09179   -0.676957  -0.0420024   0.226959    0.00832508
H  3.9021    0.26545   -2.35766    0.54412     0.288323   -0.640553  
36
Energy=-233.026222221 Properties=species:S:1:pos:R:3:forces:R:3
C -3.71553   2.19029   -1.89777    0.682405  -1.22534    0.192249  
N -3.2432    2.06807   -0.525753  -0.91858    0.386648  -1.66398   
C -3.96629   2.69568    0.519815   0.27907    0.138442   0.650558  
C -2.00474   1.54335   -0.324363   1.60465   -0.0400426  0.247395  
C -1.65471   0.243692  -0.717607  -0.518522   0.177471   0.253416  
C -0.40751  -0.273057  -0.470715  -0.0575068 -0.367504   0.285801  
C  0.608348  0.481745   0.120122  -0.819579   1.35271   -0.094993  
C  1.93823   0.0131622  0.308093   0.612156   0.681933   0.270853  
C  2.44004  -1.20146    0.0792236  0.0575094 -0.181473  -0.740154  
C  3.81257  -1.62898    0.20221    0.201502   0.975082   0.677141  
C  4.86974  -0.706487   0.111156   0.110087   0.140978   0.477816  
C  6.16354  -1.11456    0.316555   0.244515  -1.15854    0.157439  
C  6.4471   -2.4666     0.608534  -0.453041   1.14467   -0.210581  
N  7.82128  -2.84186    0.786141   0.658807  -0.519246   0.832791  
O  8.53329  -2.68439   -0.177918   0.206227   0.179771  -0.391154  
O  8.23342  -3.26674    1.86379   -0.971557   0.32034   -0.850851  
C  5.39083  -3.35119    0.658642   0.914637  -1.13437    0.7156    
C  4.09698  -2.94644    0.552209  -0.946731   0.236703  -0.811271  
C  0.296273  1.8507     0.445117  -0.623122  -1.59273   -0.747152  
C -0.983344  2.33327    0.238566   0.861521  -0.809026  -0.0642552 
H -3.73338   1.14631   -2.26095    0.0662576  0.539239  -0.595523  
H -3.10857   2.85224   -2.57761   -0.350615  -0.580106   0.785182  
H -4.7216    2.52051   -1.84811   -0.838152   0.462417  -0.207659  
H -3.24812   3.13127    1.17953    0.4544     0.881762   0.625587  
H -4.67813   3.4489     0.193143   0.0513742 -0.133684  -0.110975  
H -4.43663   1.94801    1.15366   -0.674858  -0.30812   -0.0747347 
H -2.41911  -0.402738  -1.12576    0.0226531  0.0643451 -0.124269  
H -0.270515 -1.33356   -0.665602   0.209204   0.26464   -0.111312  
H  2.58775   0.799815   0.675006   0.194366  -0.155158   0.244488  
H  1.82824  -1.93342   -0.400148  -0.56315   -0.503509   0.147156  
H  4.71154   0.364893   0.0133677 -0.240494  -0.369552  -0.329805  
H  6.99246  -0.452255   0.271235   0.357509   0.578045  -0.0487681 
H  5.62511  -4.38603    0.849147  -0.0630152 -0.213514   0.135431  
H  3.25069  -3.62567    0.645579   0.418725  -0.0113975  0.00237025
H  1.0597    2.51515    0.786621   0.29252    0.104029   0.224473  
H -1.12136   3.36592    0.431346  -0.461177   0.674088   0.251691  
36
Energy=-234.040067902 Properties=species:S:1:pos:R:3:forces:R:3
C  4.15506  -0.168223    -4.89745  -0.164479    0.551633    0.626021 
N  3.42693  -1.19369     -4.19314  -0.243732   -0.20632    -0.159836 
C  3.13676  -2.39557     -4.95287   0.21966     0.237627    0.397021 
C  2.70954  -0.887262    -3.06151   0.0897972  -0.104181   -0.142679 
C  3.22236  -0.000916163 -2.09587  -0.192123   -0.258419    0.0934665
C  2.49954   0.254213    -0.957392 -0.329253   -0.00642488 -0.0398632
C  1.22759  -0.311167    -0.730442  0.551938    0.100435    0.0238259
C  0.480034 -0.0954978    0.467804 -0.389312    0.0583523   0.418028 
C  0.818299  0.734801     1.47971  -0.347429   -0.0950863  -0.225903 
C  0.083699  0.958707     2.69339   0.032822    0.385174   -0.0251399
C -0.975488  0.158906     3.10498  -0.46289    -0.345089    0.382183 
C -1.63095   0.377418     4.30637   0.417227   -0.0959554  -0.771733 
C -1.22805   1.42922      5.1104    0.0451055   0.469498    0.128407 
N -1.88128   1.65896      6.35577  -0.150092   -0.482292    0.345902 
O -2.7071    0.834173     6.7203    0.0692556   0.177436   -0.150768 
O -1.56463   2.6275       7.01788   0.0715368   0.179074   -0.09826  
C -0.201652  2.29179      4.70363  -0.117921   -0.351251    0.0123876
C  0.429194  2.05553      3.50707   0.00574954 -0.140823    0.24099  
C  0.740206 -1.19241     -1.69092  -0.0932441  -0.322702   -0.288685 
C  1.46837  -1.49131     -2.81453  -0.0640776  -0.0371789  -0.412853 
H  3.96015  -0.213137    -5.95488  -0.125775   -0.162392   -0.474242 
H  5.22904  -0.225787    -4.74365   0.249431   -0.14987     0.0768292
H  3.81481   0.816826    -4.54591   0.136201   -0.184154   -0.0610029
H  2.64245  -3.11278     -4.30912   0.025764   -0.152523    0.0529314
H  2.50124  -2.21861     -5.82458   0.0998774   0.0872936  -0.0863969
H  4.09278  -2.82788     -5.24501   0.00841582 -0.0150854  -0.29823  
H  4.21882   0.400279    -2.18817  -0.0448631   0.0981402  -0.175038 
H  2.90364   0.91236     -0.21      0.157437    0.0688928   0.0466969
H -0.448506 -0.669812     0.526273  0.294878    0.170582    0.0597029
H  1.68029   1.36194      1.38106   0.365692    0.127939   -0.0665723
H -1.29069  -0.674093     2.49481   0.0371303   0.00634874  0.0137595
H -2.43071  -0.275336     4.58312  -0.267818   -0.0818101   0.291726 
H  0.101429  3.0901       5.36253  -0.068232    0.0697164  -0.0556934
H  1.22359   2.71294      3.21074   0.209126    0.10269    -0.158029 
H -0.224049 -1.66742     -1.56701   0.00358987  0.0741135   0.101445 
H  1.06078  -2.1613      -3.57132  -0.0293915   0.226609    0.3796   
36
Energy=-232.932517033 Properties=species:S:1:pos:R:3:forces:R:3
C  5.96628   -3.33206   -0.658578  -0.370144    0.626906   -0.739327  
N  5.37284   -2.46911    0.33194    1.12354     0.193824   -0.20591   
C  5.96526   -2.54737    1.65485   -0.849733    0.0139286  -0.103736  
C  4.11967   -1.93915    0.137442  -0.0175003   0.0484034   0.0263588 
C  3.72861   -1.44562   -1.12134   -0.0448887  -0.0774218   0.509639  
C  2.48471   -0.88607   -1.27405   -0.751364    0.132902    0.40205   
C  1.5533    -0.82108   -0.217033   1.92493     1.01089     0.284227  
C  0.350267  -0.0147955 -0.218807  -2.02944     0.390385   -0.927888  
C  0.0847015  1.30296   -0.0747263  1.46072     0.0981126   0.40669   
C -1.13908    2.08103   -0.0562891 -1.31432    -1.90438    -0.649598  
C -1.34936    3.42765    0.214566   0.609467   -0.00139369 -0.0157478 
C -2.59075    4.02052    0.0467554  0.309424   -0.612221    0.128042  
C -3.652      3.24659   -0.388986   0.394638   -0.247069    0.153768  
N -4.91989    3.86633   -0.587765  -1.32911     0.0232245  -0.583251  
O -5.33361    3.95713   -1.73481    0.420595   -0.100323    0.457516  
O -5.55953    4.21582    0.384584   0.453668    0.0580683  -0.0169331 
C -3.49294    1.87361   -0.618364  -0.183277    0.582421   -0.15208   
C -2.25342    1.30993   -0.441146  -0.617533    0.50949    -0.0533173 
C  1.96004   -1.30499    1.02275   -0.0276074  -0.0595278   0.172311  
C  3.21504   -1.82887    1.20321    0.44847    -0.613285    0.0592018 
H  5.72502   -4.36526   -0.478423  -0.112657   -0.685665    0.218411  
H  7.04725   -3.23599   -0.710331   0.11639     0.184926    0.161117  
H  5.55526   -3.06955   -1.64439    0.230782   -0.17054     0.266069  
H  5.49589   -3.3701     2.18017    0.0702351  -0.484175    0.519367  
H  7.0468    -2.7065     1.66015   -0.268681    0.189646   -0.386938  
H  5.70021   -1.63265    2.18328    0.295862    0.0849397   0.0771643 
H  4.42793   -1.40676   -1.941     -0.0568263  -0.138005   -0.0406243 
H  2.19698   -0.487802  -2.2299    -0.0357667   0.154329   -0.18394   
H -0.46044   -0.706896  -0.462106  -0.443732    0.306668    0.296184  
H  0.891997   1.98998    0.0747825  0.989775   -0.0275942   0.205448  
H -0.527175   4.04657    0.540898   0.113768   -0.00880283 -0.00733059
H -2.69618    5.06334    0.255815  -0.182983    0.309332    0.0188417 
H -4.33529    1.30291   -0.9762    -0.0267277  -0.0602415   0.0716265 
H -2.13808    0.260683  -0.633046  -0.00271657 -0.0811803  -0.0221188 
H  1.29433   -1.27113    1.87507   -0.0697198   0.132781   -0.084426  
H  3.50882   -2.22986    2.17309   -0.227534    0.220643   -0.260865  
36
Energy=-232.944063477 Properties=species:S:1:pos:R:3:forces:R:3
C  5.78795    3.02812   -2.1153   -0.108398   -0.837291    0.108647  
N  4.36449    2.95939   -2.3318   -0.167075   -0.331053   -0.685105  
C  3.71965    4.15533   -2.84346   0.517809    0.0436075   0.667619  
C  3.61163    1.98066   -1.72813   0.00920655 -0.0558355  -0.0405619 
C  4.07975    0.656149  -1.64109  -0.491688    0.257977    0.0256396 
C  3.28766   -0.307015  -1.06785  -1.05329    -0.581596    0.584812  
C  2.0229    -0.0125096 -0.517682 -1.50174     1.60126    -0.00692018
C  0.91096   -0.800905   0.021136  1.27394    -2.37136     0.406001  
C -0.0925095 -0.584866   0.900992  2.026       0.617939   -0.899862  
C -0.901685  -1.57166    1.56882  -1.29603    -1.0606     -0.70456   
C -0.512098  -2.42917    2.59051   0.313242    0.178787    0.0258453 
C -1.39222   -3.33869    3.15519   0.168494    0.379725   -0.481973  
C -2.68978   -3.40342    2.6785    0.150803    0.162223   -0.179035  
N -3.60221   -4.31465    3.28553  -1.09757    -0.413906   -0.126506  
O -4.73487   -3.91197    3.50923   0.471047    0.0436068  -0.109399  
O -3.24523   -5.45806    3.49025   0.322122    0.278089    0.129047  
C -3.10409   -2.59496    1.61185  -0.0591865  -0.168423    0.685474  
C -2.21147   -1.70469    1.06761  -0.0278485  -0.0562756   0.412933  
C  1.57186    1.29995   -0.620935  0.541019    1.14955    -0.369396  
C  2.33283    2.26622   -1.22863   0.226284    0.667073   -0.0210575 
H  6.05311    3.88988   -1.52775   0.0726916   0.585304    0.305686  
H  6.35661    3.05543   -3.04066  -0.0243983   0.0253376  -0.290511  
H  6.10397    2.13943   -1.54959  -0.0827181   0.298991   -0.187214  
H  4.40323    4.65874   -3.5161    0.161297   -0.00110971 -0.226291  
H  2.77719    3.98708   -3.37123   0.238502   -0.294724    0.261706  
H  3.57646    4.80531   -1.98134  -0.413423    0.567668   -0.0390877 
H  5.00646    0.365906  -2.10947   0.0720193   0.0459372   0.14017   
H  3.6367    -1.32255   -1.02413   0.101939   -0.273221   -0.0186003 
H  1.11465   -1.8165    -0.328892 -0.547827   -0.453932    0.583826  
H -0.347695   0.418515   1.17334   0.0298752   0.509473    0.259372  
H  0.492724  -2.37939    2.98219   0.0631544   0.0822543  -0.0584209 
H -1.04629   -3.96618    3.94822  -0.078203   -0.273465    0.265414  
H -4.12759   -2.65605    1.27716   0.0112473  -0.0639797  -0.0852916 
H -2.54213   -1.07975    0.260658  0.0430229   0.161205   -0.206632  
H  0.604459   1.58469   -0.228705  0.146722   -0.0545493  -0.111212  
H  1.97812    3.29561   -1.27642  -0.0110393  -0.364687   -0.014555  
36
Energy=-233.449466415 Properties=species:S:1:pos:R:3:forces:R:3
C -2.51811  -3.72549   2.21865   -0.561316    -0.685682  -0.673174  
N -1.39926  -3.88199   1.32262   -0.32214     -0.0240467 -0.21953   
C -0.935639 -5.23336   1.06384    0.144767     0.320148   0.867016  
C -0.585907 -2.80413   1.06613    0.129055    -0.0151821 -0.11719   
C -1.12673  -1.5223    0.852898   0.353577    -0.18806   -0.141039  
C -0.291219 -0.473696  0.559524   0.447       -0.0502025 -0.00380156
C  1.11025  -0.620762  0.502269  -1.18229     -0.226225  -0.375796  
C  1.96961   0.437678  0.0656393  0.798827     1.15792   -0.0865077 
C  1.66186   1.50896  -0.699487  -0.0812217   -1.70874    0.522111  
C  2.55473   2.54178  -1.15705    0.714886     1.13602    0.62886   
C  3.58699   2.40881  -2.07778    0.0143601   -0.258445  -0.113793  
C  4.38261   3.48345  -2.44225   -0.424496    -0.384691   0.365965  
C  4.15091   4.71855  -1.86266   -0.0912816   -0.0642658  0.0591788 
N  4.94292   5.83203  -2.26808    0.193528     0.870839   0.472425  
O  4.46361   6.94577  -2.11001    0.00837182  -0.346913  -0.105666  
O  6.06931   5.64017  -2.68181   -0.201148    -0.269859  -0.168157  
C  3.15654   4.87963  -0.888877   0.184596     0.0700127 -0.556187  
C  2.38446   3.79808  -0.5429     0.0569463    0.101914  -0.377495  
C  1.62701  -1.8967    0.706246   0.217684    -0.0933304  0.155169  
C  0.803058 -2.96415   0.958673  -0.160356    -0.173719   0.249519  
H -2.9567   -2.74644   2.13339   -0.0354423    0.319254  -0.00278088
H -2.27794  -3.90423   3.26305    0.29768     -0.0773251  0.251968  
H -3.28643  -4.45297   1.91843    0.0316029    0.138161   0.148839  
H -1.43405  -5.89827   1.75857   -0.123289    -0.227462   0.0670267 
H -1.10788  -5.602     0.049194  -0.00541744   0.394984  -0.00497104
H  0.12512  -5.2434    1.31063   -0.0635947   -0.640684  -0.235204  
H -2.19371  -1.37227   0.814793   0.000709317  0.0108559  0.166767  
H -0.70797   0.499244  0.373101  -0.114349     0.154735  -0.0119542 
H  2.97527   0.342251  0.483941  -0.00391684   0.115209  -0.492454  
H  0.654018  1.64593  -1.03351   -0.498717    -0.047153  -0.10289   
H  3.76949   1.45467  -2.54881   -0.0790886   -0.080115   0.041399  
H  5.1546    3.33106  -3.16551    0.282878     0.174261  -0.226566  
H  2.9886    5.85972  -0.471121   0.0720752   -0.0120029  0.0894762 
H  1.61604   3.93453   0.193292  -0.184506    -0.0950443  0.175188  
H  2.69335  -2.07494   0.662565   0.0145671    0.137385  -0.0465583 
H  1.22467  -3.95181   1.14446    0.16946      0.567446  -0.199192  
36
Energy=-233.632705729 Properties=species:S:1:pos:R:3:forces:R:3
C -3.86662   -2.7673    -0.663656    0.760282  -0.279757    0.114857  
N -3.35823   -1.44206   -0.914815   -0.275997   0.252046   -0.166945  
C -4.20447   -0.575391  -1.71401     0.165533  -0.218913    0.436452  
C -2.01758   -1.17281   -0.775949    0.0569587  0.0494096   0.0491218 
C -1.27698   -1.71095    0.293142   -0.173855   0.22881    -0.333931  
C  0.0510559 -1.39146    0.427097    0.485593   0.437865   -0.328753  
C  0.724339  -0.567215  -0.498291   -1.50056    0.349044    1.16616   
C  2.0391    -0.0246244 -0.265326    1.70276   -0.20612    -0.0731774 
C  2.55507    0.722971   0.736      -0.976953  -0.868359   -0.874635  
C  3.92034    1.15006    0.869762    0.607399  -0.21362     0.418613  
C  4.7641     1.43246   -0.19761     0.225576   0.110074   -0.329844  
C  6.0678     1.86076   -0.00367415 -0.711971  -0.210685    0.0149486 
C  6.54552    1.99716    1.28794     0.0282516 -0.219891    0.335578  
N  7.87946    2.45006    1.50221     0.392777   0.596832   -0.202198  
O  8.43965    3.01996    0.57672    -0.183692  -0.29335     0.139637  
O  8.38391    2.29473    2.59681    -0.132113  -0.144218    0.0532186 
C  5.74357    1.66809    2.38866     0.148047   0.168783   -0.365722  
C  4.45661    1.24256    2.16911     0.0212773  0.311506   -0.114477  
C -0.0253674 -0.0362848 -1.54362     0.0664432  0.0160034  -0.257975  
C -1.36359   -0.311309  -1.66841    -0.482322  -0.329442   -0.302085  
H -4.61196   -3.03771   -1.39133    -0.332521   0.00608576 -0.336509  
H -4.29791   -2.8791     0.327253   -0.119356   0.10574     0.263904  
H -3.043     -3.49008   -0.758163   -0.158608   0.0796339   0.0909192 
H -3.91214    0.45576   -1.55773     0.0859725  0.20268     0.0417559 
H -4.16089   -0.788006  -2.78545    -0.120586  -0.141579   -0.0515533 
H -5.21866   -0.685656  -1.3326     -0.104096  -0.043609   -0.213931  
H -1.76076   -2.28679    1.06565    -0.0441199 -0.17975    -0.152257  
H  0.608887  -1.78385    1.2577      0.112235  -0.0390268   0.194178  
H  2.69619   -0.399934  -1.05451     0.356754   0.516699    0.0733413 
H  1.92801    1.01383    1.55348    -0.402685   0.015358    0.297066  
H  4.40014    1.34467   -1.21022    -0.0878135 -0.0113911   0.0140786 
H  6.67129    2.0781    -0.858581    0.361772   0.136922   -0.121893  
H  6.13956    1.80435    3.38261     0.0316406 -0.113724    0.00624777
H  3.84546    1.00658    3.01874    -0.232054  -0.0726289   0.133545  
H  0.432355   0.612896  -2.27835     0.113726   0.027277    0.113662  
H -1.93079    0.0889847 -2.50853     0.316307  -0.0247044   0.268607  
36
Energy=-233.191632698 Properties=species:S:1:pos:R:3:forces:R:3
C  3.0206   -1.76344  -5.25454  -0.422367    0.974552  -0.389523  
N  3.60016  -1.13054  -4.09602   0.63059     0.0843582 -0.285997  
C  5.04982  -1.05477  -4.07346  -0.410018   -0.458972   0.55448   
C  2.86327  -0.992047 -2.94409   0.0451025   0.11748    0.0510486 
C  1.51187  -0.601402 -2.99053   0.41868    -0.127497   0.0819614 
C  0.813789 -0.43311  -1.82088   0.126099   -0.0283326  0.728169  
C  1.39079  -0.678413 -0.557586  0.416949    1.36151   -1.39423   
C  0.780612 -0.2844    0.688775 -1.46945    -0.293631   1.47199   
C  0.39661   0.911081  1.18991   0.803786    0.552678  -0.955918  
C -0.187462  1.30543   2.45649  -0.562528   -2.17161    0.411187  
C -0.177261  2.52688   3.11901   0.117749    0.310232  -0.380942  
C -0.89543   2.72957   4.28685   0.402717   -0.327086  -0.587804  
C -1.63099   1.68261   4.81402  -0.0139058  -0.448589   0.086232  
N -2.39001   1.87498   6.00455  -0.290558    0.630738   0.309633  
O -2.22017   2.92057   6.61529   0.0515259  -0.26139   -0.12983   
O -3.19444   1.02746   6.33825   0.148878   -0.170657  -0.0998177 
C -1.62113   0.420383  4.20603  -0.109993    0.329024   0.0243368 
C -0.898445  0.24492   3.05169  -0.418617    0.181333   0.69672   
C  2.73032  -1.05467  -0.529901  0.13853    -0.190333   0.150256  
C  3.45459  -1.18642  -1.68754   0.0960542  -0.401678  -0.337432  
H  2.30987  -2.5245   -4.98285  -0.29317    -0.398282   0.264748  
H  3.75985  -2.20498  -5.91709   0.208335    0.0849443  0.18336   
H  2.47371  -0.995503 -5.82099   0.0148681  -0.175355  -0.248284  
H  5.43547  -2.0471   -4.27276   0.434207   -0.338944  -0.140352  
H  5.48896  -0.362105 -4.79626  -0.402159    0.0844885  0.048886  
H  5.33673  -0.794428 -3.05556   0.343644    0.349008  -0.419709  
H  1.04631  -0.332825 -3.92515   0.00282023 -0.236972  -0.0628885 
H -0.210977 -0.111298 -1.85748  -0.194582    0.120511   0.00157626
H  0.552143 -1.20082   1.23961   0.250671    0.278342   0.568826  
H  0.541639  1.79769   0.607712  0.525117    0.30299   -0.744326  
H  0.380207  3.35661   2.71117   0.0535672   0.0139864 -0.0971803 
H -0.865078  3.69239   4.74985  -0.127358    0.217476   0.282122  
H -2.22075  -0.368831  4.63135   0.0589967  -0.0311314  0.0749542 
H -0.908499 -0.721328  2.58552  -0.0205597  -0.0926809 -0.100449  
H  3.23199  -1.24479   0.409757 -0.118791    0.0923344  0.0708404 
H  4.49483  -1.50942  -1.6511   -0.434824    0.0671525  0.313356  
36
Energy=-233.376967098 Properties=species:S:1:pos:R:3:forces:R:3
C  5.30822  -2.6918     2.80113   0.0726104  -0.385806   0.849939  
N  3.87844  -2.83879    2.91669  -0.029927   -0.105465  -0.00394532
C  3.37845  -4.0542     3.53238   0.535871    0.202518  -0.115773  
C  3.05956  -2.09395    2.10197  -0.0670538   0.0258852 -0.0167584 
C  3.33399  -0.738035   1.8427   -0.42167    -0.178133   0.0166539 
C  2.47553  -0.0103156  1.0571   -0.274245   -0.105922  -0.443756  
C  1.33525  -0.583347   0.456733  0.49188    -0.103143   0.240734  
C  0.40729   0.122109  -0.37184  -0.778564    1.13743   -0.568658  
C  0.680288  1.24238   -1.07769   1.08542     0.520944  -0.288667  
C -0.110683  2.16613   -1.86814  -1.83868    -1.16415    0.6397    
C  0.274993  2.95994   -2.9415    0.430114   -0.0909632  0.0644488 
C -0.650131  3.65304   -3.706     0.079289   -0.345507   0.502653  
C -1.99256   3.56252   -3.38229   0.0762758  -0.504059   0.36483   
N -2.96583   4.23349   -4.17835  -0.613452    1.15945   -0.553172  
O -3.40657   5.28303   -3.73185   0.110931   -0.532784   0.0321283 
O -3.27589   3.78498   -5.26437   0.277032   -0.191405   0.360214  
C -2.41519   2.81778   -2.27336   0.0867634   0.32138   -0.457233  
C -1.47804   2.14336   -1.53009  -0.341267    0.265774  -0.443211  
C  1.07407  -1.92237    0.731451 -0.108265   -0.324987   0.26455   
C  1.89866  -2.65315    1.5488    0.231824   -0.353345   0.114114  
H  5.59927  -1.657      2.8526    0.0590858   0.391127  -0.0262876 
H  5.72917  -3.12216    1.8967   -0.0618296  -0.163598  -0.326494  
H  5.7645   -3.2009     3.6627    0.0218733   0.17169   -0.233401  
H  2.67564  -3.80135    4.31678  -0.322339    0.123908   0.138577  
H  2.88524  -4.73444    2.83303   0.301715   -0.114257   0.0758689 
H  4.23488  -4.53149    4.00666  -0.181901   -0.279714  -0.0894921 
H  4.15143  -0.235991   2.33479   0.0803694  -0.0669016 -0.11688   
H  2.67372   1.03105    0.880112  0.0305811   0.201753   0.0209373 
H -0.606218 -0.28802   -0.37802   0.280071    0.0888768 -0.117459  
H  1.6903    1.59126   -1.14272   0.891243   -0.266124   0.355687  
H  1.31731   3.02796   -3.21444   0.0790373  -0.0617662  0.0140225 
H -0.302532  4.23867   -4.52972  -0.0460506   0.201377  -0.303362  
H -3.47039   2.7518    -2.06004  -0.00723214  0.0528795  0.105144  
H -1.81274   1.56414   -0.691321  0.0230847  -0.100491   0.152047  
H  0.207558 -2.41454    0.309919 -0.00160367  0.114686  -0.0602763 
H  1.69649  -3.70836    1.73155  -0.150986    0.458844  -0.147424  
36
Energy=-232.833393036 Properties=species:S:1:pos:R:3:forces:R:3
C -2.89852   1.47803    3.99866   0.13132     0.664354  -0.839208  
N -2.43524   0.355382   3.22211  -0.995744    0.225679   0.285226  
C -2.84908  -0.945663   3.71489   0.632237    0.0740501 -0.299079  
C -1.37526   0.492323   2.35793  -0.0502341  -0.0829743  0.0389935 
C -1.24624   1.63329    1.54394   0.216726   -0.488899   0.0681864 
C -0.198145  1.72266    0.662337  1.06859    -0.234545  -0.392038  
C  0.791963  0.72297    0.565756 -0.851559   -2.2241    -0.373373  
C  1.7996    0.477434  -0.466789  1.21902     1.9818    -0.98004   
C  2.24215  -0.548727  -1.22765  -2.00039     0.518973   1.20655   
C  3.26792  -0.649118  -2.24017   1.62989     0.879848  -0.0284356 
C  3.10318  -0.307678  -3.57705  -0.216469    0.11169   -0.0210013 
C  4.1767   -0.242309  -4.45111  -0.233097   -0.148167   0.517858  
C  5.44448  -0.538786  -3.98214  -0.116033   -0.269237   0.27669   
N  6.55392  -0.458568  -4.8728    0.859555    0.588623  -0.411729  
O  6.67547   0.557359  -5.54231  -0.378285   -0.425931   0.180368  
O  7.35419  -1.37287   -4.89165  -0.232371   -0.0409819  0.196983  
C  5.64317  -0.941789  -2.65507  -0.0142222   0.0561682 -0.647039  
C  4.56223  -1.00196   -1.81038  -0.165729    0.156771  -0.149347  
C  0.643541 -0.402287   1.371    -0.600563   -0.395763   0.618908  
C -0.421116 -0.526934   2.22717  -0.181693   -0.0850586  0.667078  
H -2.40435   1.52916    4.9533    0.295835   -0.0557051  0.649889  
H -3.97156   1.46125    4.16809  -0.142042   -0.188511  -0.122724  
H -2.65552   2.40389    3.457    -0.155878   -0.224333   0.271358  
H -1.99576  -1.40872    4.19507   0.10118    -0.422865   0.489198  
H -3.67329  -0.913029   4.4323    0.155122    0.31465   -0.37074   
H -3.10487  -1.55656    2.85026  -0.243682   -0.153402   0.0402558 
H -2.01362   2.39044    1.52846   0.0925848   0.0651924  0.0867937 
H -0.11479   2.58355    0.02439  -0.0429011   0.180323  -0.212861  
H  2.27249   1.45935   -0.554242  0.675825   -0.154949  -0.806373  
H  1.72124  -1.48374   -1.206    -0.571586   -0.557223   0.488566  
H  2.12203  -0.0595393 -3.95299  -0.0649293   0.0330251  0.0877182 
H  3.99792   0.0389477 -5.4666    0.14409     0.0937097 -0.350327  
H  6.64639  -1.14675   -2.31618  -0.0158377  -0.11193    0.00938435
H  4.72636  -1.29778   -0.792243 -0.0759065   0.0126448  0.274291  
H  1.36412  -1.20856    1.3328   -0.00550847  0.102438  -0.108324  
H -0.508222 -1.40121    2.87199   0.132699    0.204631  -0.34166   
36
Energy=-233.45233652 Properties=species:S:1:pos:R:3:forces:R:3
C  6.07328   2.42515    1.61417    0.678624  -0.0801124   0.236231  
N  5.71645   1.02835    1.5873     0.488352   0.469229   -0.0947562 
C  6.8132    0.0796377  1.64692   -0.532949  -0.134963   -0.213521  
C  4.47725   0.663654   1.11772    0.108331  -0.221593    0.0257261 
C  3.32797   1.40324    1.45422    0.11587   -0.367126   -0.031326  
C  2.09942   0.990767   1.0023    -0.184088  -0.263318   -0.511034  
C  1.94307  -0.136266   0.169009   0.473574   0.429417    0.325054  
C  0.691872 -0.612156  -0.334328  -1.75509   -0.135775   -0.0775609 
C -0.421804  0.135793  -0.501866   0.834274   0.662449   -0.247864  
C -1.77197  -0.150887  -0.938927  -0.356353  -1.84931     0.329906  
C -2.36207   0.248385  -2.13196    0.0756864  0.227235   -0.203302  
C -3.58727  -0.251971  -2.54332    0.55751    0.318236    0.437832  
C -4.24639  -1.16313   -1.73682   -0.114137  -0.0924433   0.455356  
N -5.49962  -1.70039   -2.1506    -0.244665  -0.185549   -0.682025  
O -5.94914  -1.31953   -3.22205    0.0921372  0.00727779  0.300777  
O -6.04313  -2.53563   -1.45511    0.078468   0.0878575   0.173669  
C -3.7105   -1.54715   -0.500561  -0.124847   0.103264   -0.391115  
C -2.49673  -1.03393   -0.114658  -0.177161  -0.184807   -0.265521  
C  3.08856  -0.861081  -0.14587    0.311495  -0.232342    0.0759282 
C  4.31887  -0.487081   0.332164   0.339479   0.0943479  -0.0393459 
H  5.66929   2.90703    2.48752   -0.248929   0.34356     0.472187  
H  5.76032   2.98527    0.737399  -0.189296  -0.0931839  -0.244483  
H  7.16893   2.49047    1.68459   -0.339701   0.126183   -0.0498187 
H  6.75907  -0.556724   0.772127   0.468217  -0.219337   -0.179339  
H  7.80215   0.544672   1.67492   -0.39631    0.0361428   0.122024  
H  6.65209  -0.553606   2.51828    0.25972   -0.0810902   0.184211  
H  3.38506   2.22871    2.14541    0.112209   0.101677   -0.145067  
H  1.22026   1.54289    1.28032   -0.151294   0.0983879   0.106876  
H  0.662895 -1.68286   -0.553864  -0.104665   0.316827   -0.0581973 
H -0.368195  1.19715   -0.372552   0.597043   0.676711    0.238228  
H -1.85231   0.947211  -2.77799    0.120029  -0.00477076  0.0014575 
H -3.99122   0.0772122 -3.47647   -0.281485  -0.0508459  -0.261387  
H -4.23991  -2.27404    0.094968  -0.0555689  0.0719013   0.0548115 
H -2.08764  -1.34488    0.827155   0.22218   -0.0181337   0.165063  
H  3.03089  -1.74238   -0.770977  -0.123395   0.0458377  -0.00612429
H  5.21048  -1.04844    0.0534881 -0.553266  -0.00183643 -0.00355109
36
Energy=-233.034912813 Properties=species:S:1:pos:R:3:forces:R:3
C  6.93746   1.22673   -0.0996153  0.383692   -0.748032   -0.633813  
N  5.78099   1.50893   -0.913058   0.475906    0.219617   -0.115342  
C  5.84813   2.72961   -1.69575   -0.692562   -0.194151    0.366568  
C  4.58048   0.899915  -0.635587   0.0769484   0.151576   -0.150391  
C  4.52122  -0.464701  -0.295944  -0.265905    0.343424   -0.148265  
C  3.30354  -1.05362   -0.063295  -1.23101    -0.185175    0.124032  
C  2.09491  -0.328396  -0.111019  -1.05636     1.84955    -0.688613  
C  0.670681 -0.671011  -0.0559887  0.384805   -2.75135     0.709648  
C -0.469229 -0.0296956  0.286193   0.651072    1.17596     0.551266  
C -1.78803  -0.510446   0.645147   0.478085   -1.87629    -1.35853   
C -2.73919   0.0132397  1.51233    0.0970762   0.52428     0.0242392 
C -3.99466  -0.5575     1.6492     0.807564    0.17517    -0.170571  
C -4.30343  -1.68745    0.912348   0.0592798  -0.414907   -0.0772635 
N -5.59481  -2.27812    1.03018   -0.558043    0.33863     0.00744073
O -6.43518  -1.67285    1.68022    0.23047    -0.134447   -0.0169604 
O -5.82023  -3.32262    0.451442   0.171389   -0.10813    -0.0162294 
C -3.35199  -2.27762    0.0700572 -0.175063    0.203986    0.105332  
C -2.11413  -1.69448   -0.0449071 -0.784841   -0.376889    0.122128  
C  2.17123   1.01724   -0.457584   1.00165     0.9952     -0.181496  
C  3.37625   1.61153   -0.734689   0.313662    0.553124    0.00740505
H  6.66436   0.820811   0.858928  -0.25375    -0.104872    0.422305  
H  7.57245   2.09321    0.0628859 -0.177563    0.194512   -0.109394  
H  7.53405   0.462026  -0.618254   0.251339    0.0582713   0.144185  
H  5.53631   3.54893   -1.05963    0.0354303   0.681754    0.110585  
H  6.83953   2.96016   -2.09458   -0.173056   -0.474726    0.128938  
H  5.11357   2.64285   -2.49519    0.209582    0.0561759  -0.23782   
H  5.40767  -1.07805   -0.316515   0.0486594   0.0962835   0.18938   
H  3.25841  -2.10129    0.172103   0.013568   -0.285777    0.0369048 
H  0.655739 -1.75221   -0.217966  -0.72086    -0.203116    0.375095  
H -0.472081  1.03852    0.356798   0.507896    0.696277    0.399181  
H -2.5172    0.902905   2.08222    0.0900797   0.0679832   0.00428356
H -4.69488  -0.10754    2.31968   -0.343583   -0.0145505   0.147602  
H -3.63103  -3.14627   -0.505162   0.00854736 -0.0633374   0.0621086 
H -1.39701  -2.14545   -0.703252   0.12043     0.00967834 -0.120977  
H  1.27706   1.62303   -0.522852   0.153862   -0.115111   -0.0208253 
H  3.42255   2.67312   -0.976827  -0.138393   -0.34058     0.00786463
36
Energy=-233.166449314 Properties=species:S:1:pos:R:3:forces:R:3
C -2.35967   -0.896903 -5.53198  -0.344103   -0.239498   0.938459
N -1.12931   -0.332176 -4.9622   -1.48971    -0.445933  -2.23367 
C -0.616521   0.639915 -5.89981   0.405728    1.39573    0.128362
C -1.09285   -0.189808 -3.60665   0.711935    1.11901    1.12023 
C -1.14869   -1.25834  -2.6984    0.191772   -1.16863   -0.101705
C -0.90772   -1.1471   -1.34214  -0.558139    1.02272   -0.487708
C -0.699409   0.109358 -0.747442 -0.687788   -0.574627  -1.07473 
C -0.745024   0.338615  0.653488  0.630603   -0.236408   0.206693
C -1.0166    -0.512099  1.64509  -0.737567   -1.36792    0.501846
C -1.09622   -0.21414   3.05967  -0.148719    0.949976   0.837954
C -0.426392   0.903335  3.65368  -0.748152   -1.0459     0.304408
C -0.516841   1.13766   5.00979  -0.653649   -1.03347    0.134261
C -1.3425     0.267462  5.7589    0.914898    1.91337    1.45672 
N -1.43366    0.54696   7.19636   0.149233    0.223541  -0.466883
O -1.08187    1.62927   7.62944   0.100109   -0.0794831 -0.545964
O -1.86434   -0.332531  7.89908  -0.349497   -0.672007   0.273985
C -2.06303   -0.767465  5.23048   0.169009    0.0985213 -0.077977
C -1.93536   -0.995043  3.90219   0.76489    -0.496337  -2.14044 
C -0.703766   1.1712   -1.64895   0.164932    1.36616   -0.244615
C -0.878264   1.0719   -3.01346  -0.0535     -0.352576   0.179811
H -2.75688   -0.291057 -6.36276   0.090475   -0.126221   0.541173
H -3.089     -0.941786 -4.70344  -0.057046   -0.123499  -0.541913
H -2.21423   -1.89199  -5.91726   0.17119    -0.51233   -0.120147
H -1.3409     1.01926  -6.69903   0.729869   -0.589863   1.21695 
H -0.265801   1.50771  -5.3264    0.0202876   0.0432576 -0.418493
H  0.265189   0.262032 -6.41459  -0.0177123  -0.317386  -0.140422
H -1.31927   -2.2865   -3.03636  -0.0351684   0.494122  -0.264449
H -1.03073   -1.97764  -0.698267  0.122393   -0.761993   0.208445
H -0.48053    1.31583   0.93351   0.217844    1.27449    0.293602
H -1.35548   -1.54087   1.42798   0.260612    0.550875  -0.053027
H  0.160841   1.55504   3.06764   0.536849    0.368891  -0.580302
H  0.0384932  1.89407   5.55454  -0.190259   -0.0277196 -0.325807
H -2.68968   -1.38646   5.81345  -0.421917   -0.329514   0.651259
H -2.42208   -1.85741   3.44207  -0.0129738   0.315974   0.153274
H -0.594808   2.19788  -1.2984   -0.00304491 -0.23978    0.300733
H -0.941828   1.98514  -3.61253   0.156312   -0.395551   0.370078
36
Energy=-233.053489303 Properties=species:S:1:pos:R:3:forces:R:3
C -5.28056  -1.42334    3.576     0.536146    1.30257    0.671272  
N -3.88752  -1.88778    3.61849  -1.6321     -0.0765474  0.471957  
C -3.84046  -3.24581    4.1109    0.0541919  -0.838949   0.261967  
C -3.07614  -1.4185     2.62825   1.53127    -0.49961   -0.949059  
C -2.73507  -0.0674745  2.46033  -0.0172374   0.988524   0.729975  
C -1.75983   0.392727   1.59604  -0.83256    -1.06794   -0.259351  
C -1.10619  -0.484532   0.713476 -1.52502     0.8182     0.678757  
C -0.376587  0.0358878 -0.393417  0.717535   -0.550463   0.231202  
C -0.263402  1.25065   -0.934059 -0.840724    1.26736   -0.249434  
C  0.496394  1.60251   -2.11566   0.404877   -0.248629  -0.912723  
C  1.28299   0.662076  -2.85534  -0.21994     1.30319    0.0820812 
C  2.02149   1.06793   -3.94714  -0.269825    1.18201    0.286816  
C  1.91293   2.42561   -4.32799   1.58426    -1.26779   -1.54476   
N  2.69952   2.82958   -5.4988   -0.00326988 -0.375419   0.403561  
O  3.63468   2.14415   -5.87079  -0.293298   -0.222881   0.42895   
O  2.37091   3.84802   -6.05342  -0.333334    0.708722  -0.185629  
C  1.11912   3.34724   -3.70355  -0.0248404  -0.208006  -0.00168727
C  0.426252  2.93187   -2.61734  -0.748058   -0.8129     1.96254   
C -1.49343  -1.81589    0.846829  0.376385   -1.25636   -0.549518  
C -2.4176   -2.30216    1.74775   0.0503611   0.452385   0.0360907 
H -5.49682  -0.765226   2.71861   0.373989   -0.0817136  0.397472  
H -5.43395  -0.88212    4.52677  -0.413377    0.0177759 -0.399822  
H -5.98374  -2.23747    3.52566  -0.224058   -0.31236   -0.0457178 
H -3.46659  -3.4141     5.17828  -0.359632    0.788803  -1.27259   
H -4.86812  -3.62698    4.0518    0.306107   -0.312881   0.361633  
H -3.25752  -3.89271    3.4575    0.260461   -0.023763   0.225665  
H -3.18615   0.716305   3.07891  -0.125839   -0.550573  -0.0507532 
H -1.59481   1.42962    1.46517   0.151517    0.730294   0.262012  
H  0.22606  -0.718901  -0.806241  0.782994   -0.962388  -0.804323  
H -0.904208  2.08229   -0.590418  0.423151   -0.473868   0.0578433 
H  1.32453  -0.352044  -2.56752   0.00450198 -0.761307   0.354641  
H  2.72136   0.447594  -4.4973   -0.336733   -0.0267249  0.151069  
H  1.04174   4.35002   -4.0263    0.107622    0.713815  -0.436001  
H -0.158122  3.64432   -2.03151   0.0847545  -0.176789  -0.278912  
H -1.08578  -2.58172    0.186427  0.13813     0.338932  -0.126878  
H -2.70008  -3.35833    1.70689   0.311593    0.495259   0.0116543 
36
Energy=-228.95519444 Properties=species:S:1:pos:R:3:forces:R:3
C  3.81424   0.1116   -2.75927    1.11098   -0.389399   0.630691  
N  3.53342   0.576077 -1.39411    1.21607   -0.679293  -1.27383   
C  4.12606   1.87768  -1.18682   -0.0290298  0.874709  -0.150838  
C  2.3267    0.19895  -0.883488  -1.20233    0.572451   1.23751   
C  1.9533   -1.13178  -0.639527   0.659366  -0.95421    0.511991  
C  0.825434 -1.51287   0.0623102 -1.15705    0.793317  -0.739074  
C -0.114245 -0.559037  0.490047  -2.361      1.89462   -3.42177   
C -1.94379  -0.424835 -0.242115   2.1354    -1.35423    3.44013   
C -2.93034   0.381686  0.154123   0.482432   2.50648    1.30967   
C -4.23062   0.119492  0.756887  -1.4048    -1.30399   -1.51694   
C -5.13807   1.05142   1.35548    0.658373  -1.18276   -0.472763  
C -6.36302   0.633178  1.83161    0.357653  -1.30699   -0.140911  
C -6.69484  -0.728715  1.64381   -1.79013    0.746774   0.972264  
N -8.00593  -1.15718   2.14414    0.454134  -0.264975  -0.223131  
O -8.31127  -2.33594   2.14591    0.58756    0.15508   -0.251747  
O -8.74074  -0.288356  2.54164   -0.461198   0.632074   0.279774  
C -5.89829  -1.64316   1.01232    0.189422   0.0768858  0.0682997 
C -4.68912  -1.21545   0.579389   1.52804    0.496848  -0.0112043 
C  0.236273  0.755687  0.191918   0.0609942  1.34431    0.0719582 
C  1.3883    1.15893  -0.450295   0.474     -0.0762444  0.281689  
H  3.77423  -0.985436 -2.85885    0.116823   0.410129   0.290297  
H  4.83028   0.483026 -2.98316   -0.368125  -0.498252  -0.165481  
H  3.13194   0.513189 -3.48932   -0.4358     0.385648  -0.259798  
H  5.25388   1.9184   -1.00309   -1.42736   -0.697893  -0.271326  
H  3.91237   2.4633   -2.09028    0.309409   0.337199   0.0101241 
H  3.6455    2.41992  -0.374259   0.12231   -0.256599   0.245066  
H  2.59472  -1.9685   -0.937693   0.0215201  0.520577   0.0219161 
H  0.562299 -2.53343   0.155673   0.0592178 -0.875581   0.0587206 
H -2.16199  -1.45183  -0.273544  -0.0932773 -1.19588   -0.499177  
H -2.76013   1.46749   0.265471   0.569404  -0.31393    0.00703914
H -4.87809   2.06873   1.45797    0.408134   0.839022   0.0473909 
H -7.0628    1.24718   2.38892    0.253327   0.0477094 -0.320325  
H -6.1844   -2.64951   0.867055  -0.481985  -0.722513   0.00126944
H -3.97943  -1.92118   0.142852  -0.470825   0.208807   0.0235255 
H -0.435574  1.57879   0.436738  -0.112967  -0.338948  -0.0165151 
H  1.519     2.21578  -0.701142   0.0212997 -0.430939   0.225499  
36
Energy=-229.051423024 Properties=species:S:1:pos:R:3:forces:R:3
C -2.40492   -2.71735   4.91829    0.256046   -0.162601    0.0302788
N -1.12846   -2.30244   4.32147   -1.45864    -0.842869    1.90757  
C -0.192264  -3.39652   4.43784    0.538068   -0.903273   -0.83649  
C -1.21199   -1.46917   3.24545    0.893518    0.188682   -1.55031  
C -1.75382   -0.175203  3.28863    0.140712    0.758542    0.846796 
C -1.65881    0.748449  2.26505   -0.572305   -0.659387   -1.66482  
C -1.09506    0.396715  1.02641   -1.443      -3.00106    -3.02371  
C -1.67511    0.136505 -0.788864   1.47701     3.62032     2.88609  
C -0.771174   0.416077 -1.72987    2.77524     0.447529   -0.197833 
C -0.794322   1.30966  -2.88039   -1.70633    -0.798537   -1.52076  
C  0.290799   1.6851   -3.73585   -1.24678    -0.0730577   0.609865 
C  0.0769227  2.50439  -4.82449   -1.23565     0.280347    0.4556   
C -1.25744    2.89574  -5.08227    1.03818     0.934903   -1.6751   
N -1.47217    3.75661  -6.25089   -0.328397   -0.245586    0.42136  
O -2.5886     4.15751  -6.52581    0.0403854  -0.37721     0.522909 
O -0.496896   4.03188  -6.90348    0.707448    0.178897   -0.42329  
C -2.33903    2.50495  -4.34273    0.079954   -0.0362817   0.200538 
C -2.10027    1.72453  -3.26274    0.434864   -0.468549    1.44769  
C -0.612253  -0.90878   0.973311   0.977804   -1.43098     0.0083381
C -0.640389  -1.82323   2.0054     0.099533    0.0867932   0.504609 
H -2.29894   -2.99384   5.98005    0.190195    0.00154834 -0.441904 
H -2.74367   -3.58547   4.32498   -0.259207    0.0918771   0.424897 
H -3.16143   -1.95225   4.87229   -0.11498     0.387344   -0.187288 
H -0.618755  -4.40938   4.75348    0.184952    1.48202    -0.466984 
H  0.293894  -3.52693   3.46239    0.0503662  -0.334681    0.31276  
H  0.613463  -3.15455   5.12883   -0.112381    0.155203    0.306276 
H -2.23362    0.212852  4.19396    0.290959   -0.396276   -0.150287 
H -2.14608    1.68529   2.33128   -0.338108    0.743274    0.335791 
H -2.64703    0.501039 -0.94949   -1.1951     -0.0531291   0.417943 
H  0.284103   0.114212 -1.60492   -0.347247    0.0384002   0.597443 
H  1.27344    1.35605  -3.53799    0.791013   -0.346581    0.345413 
H  0.85247    2.91947  -5.45974   -0.0780672  -0.357809    0.185703 
H -3.3276     2.79598  -4.57452   -0.67101     0.356921   -0.420529 
H -2.91566    1.45121  -2.58989    0.188502    0.057024   -0.48225  
H -0.191664  -1.30831   0.0501137  0.00498144  0.180497    0.239753 
H -0.30241   -2.84748   1.82201   -0.0525305   0.497739    0.0339304
36
Energy=-232.943413513 Properties=species:S:1:pos:R:3:forces:R:3
C  0.718557  -5.15684  -1.24552    0.814694  -0.237333   -0.156822 
N  0.934861  -3.94695  -2.05025    0.121195  -2.14371     0.316034 
C  0.941079  -4.303    -3.45061   -0.484797   0.86582    -1.0266   
C  0.35871   -2.80969  -1.56671   -0.725396   1.69011    -0.475797 
C  0.698457  -2.21046  -0.343881   0.966033  -0.107246    0.670211 
C  0.274629  -0.958449  0.0594906 -0.862463  -0.682322   -0.779644 
C -0.651802  -0.229471 -0.706063   0.743033  -1.65409     0.49092  
C -1.34518    0.890235 -0.171317   0.0457485  0.932567    0.234951 
C -1.38657    1.40553   1.05893   -0.11133   -1.71324     1.01614  
C -2.25151    2.45884   1.56603   -0.768308   1.86815     0.435681 
C -3.59663    2.33908   2.04204    1.36482    0.545149   -0.532961 
C -4.30236    3.45399   2.44334    0.995535   0.899735   -0.338588 
C -3.61777    4.69128   2.41925   -2.30565    0.109775    0.878646 
N -4.38647    5.85954   2.86304   -0.131738  -0.384984   -0.0665992
O -5.55274    5.73284   3.18937    0.329696  -0.433588   -0.182212 
O -3.81005    6.91787   2.8854     0.469572   0.507747   -0.0490699
C -2.31201    4.8503    2.04617   -0.213782  -0.0367678   0.112437 
C -1.64921    3.7461    1.62916    0.621471  -1.87201    -0.938253 
C -1.02838   -0.858411 -1.89049   -0.762285   0.321473   -1.00618  
C -0.566614  -2.07781  -2.33998    0.249408  -0.123171    0.319482 
H  1.412     -5.23214  -0.39202   -0.0464815  0.100837   -0.3845   
H  0.874165  -5.99759  -1.94504   -0.03238    0.108738    0.866111 
H -0.277356  -5.2247   -0.841373  -0.565716   0.068426    0.0912209
H -0.0647519 -4.36386  -3.99097    0.924291   0.0572528   0.783897 
H  1.56208   -3.56897  -3.98015   -0.299513   0.0930293  -0.0375257
H  1.44364   -5.25824  -3.59264   -0.067459   0.0674796   0.103976 
H  1.40114   -2.68617   0.349196  -0.251108  -0.178906   -0.463283 
H  0.51051   -0.588817  1.02242    0.50351    0.176944    0.599508 
H -1.86891    1.41342  -0.916503  -0.926668   0.719412   -0.872621 
H -0.906488   0.882581  1.90532    0.068078   0.157901   -0.502614 
H -4.07559    1.39974   2.07722   -0.254518  -0.877      -0.140358 
H -5.35227    3.46748   2.71686    0.306677  -0.225944    0.0519753
H -1.82126    5.78553   2.06075    0.153532   0.833942    0.0952537
H -0.631551   3.82822   1.24198   -0.262937  -0.00943564  0.239267 
H -1.77446   -0.407959 -2.54568    0.0411678  0.238027    0.305779 
H -0.994647  -2.50973  -3.24947    0.354066   0.317221    0.342141 
36
Energy=-232.963112573 Properties=species:S:1:pos:R:3:forces:R:3
C -5.45135   -2.12767   2.97906    0.639406   0.889055  -0.25857  
N -4.22441   -2.83821   2.59547   -2.34372   -0.222021   0.792264 
C -4.57498   -4.21751   2.34663    0.579673  -0.678059  -1.04857  
C -3.31896   -2.13759   1.85491    1.17955   -0.208436  -1.31688  
C -2.63769   -0.998517  2.31118    0.255038   0.387885   1.1875   
C -1.57637   -0.404989  1.65451   -1.23996   -0.703997  -0.49656  
C -1.17404   -0.851308  0.383804  -1.53322    1.33917    1.42549  
C -0.372584   0.062607 -0.381527   0.770945  -1.18525   -0.482462 
C -0.0750254  1.36346  -0.37994   -0.822196   1.0693     0.728944 
C  0.775159   2.06472  -1.31892    0.554756   0.0172724 -1.19647  
C  1.6997     1.39287  -2.18154   -0.44979    1.2498     0.444803 
C  2.50758    2.10851  -3.0402    -0.226089   1.27327    0.441094 
C  2.33284    3.51166  -3.06775    1.1598    -0.510483  -1.54519  
N  3.18716    4.25586  -4.00002   -0.29365    0.229505  -0.259705 
O  2.6905     4.92083  -4.891     -0.395416  -0.300033   0.591193 
O  4.37762    4.16493  -3.83465    0.557888  -0.327665   0.245013 
C  1.41379    4.19557  -2.32137    0.0767983 -0.247398  -0.232451 
C  0.65246    3.47444  -1.46533   -0.883231  -1.49649    1.78602  
C -1.89477   -1.94631  -0.0871089  0.280785  -0.699237  -1.23355  
C -2.91356   -2.59141   0.582306   0.0582409  0.205878   0.346176 
H -6.33262   -2.45911   2.40589    0.381331   0.140811  -0.100316 
H -5.25349   -1.05599   2.79808   -0.430638  -0.363946   0.131209 
H -5.69127   -2.26273   4.02021    0.0639586 -0.148115   0.502537 
H -5.3797    -4.42183   1.56045    0.818415   0.541934   0.751071 
H -3.66446   -4.74831   2.03992   -0.17071    0.0182662 -0.104176 
H -4.89186   -4.70239   3.26841   -0.185397   0.292801   0.137948 
H -2.86885   -0.545628  3.28168   -0.257513  -0.402718  -0.267834 
H -1.14691    0.492107  2.01544    0.329774   0.465511   0.5338   
H  0.130648  -0.532474 -1.08576    0.842157  -0.467526  -1.45686  
H -0.603259   2.06149   0.293901   0.234159  -0.501372  -0.175998 
H  1.79066    0.34198  -2.16225    0.036462  -0.829119   0.175167 
H  3.3031     1.69059  -3.6483    -0.345587  -0.131587   0.130636 
H  1.29153    5.24304  -2.38119    0.0456086  0.805859  -0.209127 
H -0.0389839  3.97724  -0.786087   0.122577  -0.0936283 -0.297618 
H -1.70086   -2.35361  -1.07974    0.209714   0.322658   0.0177268
H -3.46148   -3.39301   0.0781577  0.380089   0.268111   0.313742 
36
Energy=-229.485891648 Properties=species:S:1:pos:R:3:forces:R:3
C -5.56392    3.00485   -1.87541   0.142548  -0.897655   0.976872 
N -4.93029    1.93816   -2.66168  -2.15047    1.99929    0.29182  
C -4.79371    2.41058   -4.02014   0.909355   0.545013  -0.867134 
C -4.008      1.17098   -2.01365   1.42437   -0.863635  -0.357832 
C -4.30129    0.332137  -0.927311 -1.1399    -0.834323   0.128891 
C -3.4272    -0.597923  -0.397373  0.619181   0.91129   -0.349806 
C -2.10069   -0.683123  -0.854397  1.25835    3.85566    3.14502  
C -1.02369   -0.551024   0.616069 -0.682041  -2.48065   -3.241    
C  0.0957703 -0.0879367  1.17562  -0.606183   2.08223   -1.49477  
C  1.15091   -0.815093   1.85172   0.465235  -2.04358    1.37227  
C  0.920939  -1.59055    3.03326   0.936536   0.510672  -1.10438  
C  1.94942   -2.29508    3.62316   1.15574    0.271087  -0.766213 
C  3.206     -2.26185    2.97507   0.157516  -0.996373   1.69638  
N  4.28726   -3.02288    3.61112   0.371358   0.305012   0.0695621
O  5.33323   -2.47585    3.91019  -0.561287   0.311948  -0.453174 
O  4.07635   -4.19192    3.81525  -0.4124    -0.507829   0.0855587
C  3.46068   -1.60006    1.80604  -0.123103  -0.0375514  0.411272 
C  2.44308   -0.892496   1.26171  -2.11297    1.70656   -0.561337 
C -1.80158    0.194385  -1.89399   1.16119    0.465703  -0.606473 
C -2.67899    1.08371   -2.47833  -0.396338  -0.451523  -0.206338 
H -4.93089    3.90187   -1.77724   0.08592   -0.310659   0.0603209
H -5.77049    2.56723   -0.882325  0.069501   0.51885   -0.25042  
H -6.49462    3.32946   -2.30924  -0.363785  -0.135236  -0.244433 
H -5.45866    3.28771   -4.32978   0.756048  -1.2987     0.907583 
H -3.74878    2.71771   -4.15671  -0.157948   0.434093  -0.411093 
H -4.9537     1.61181   -4.74235  -0.211989  -0.216137   0.0815615
H -5.29748    0.315609  -0.471511  0.226005   0.28758   -0.3652   
H -3.6831    -1.15465    0.465223 -0.44602   -0.387716   0.606903 
H -1.21132   -1.57884    0.724228  0.247999  -1.59701    1.28974  
H  0.388753   0.970594   1.05723  -0.159369  -0.308375  -0.360053 
H -0.0335483 -1.62187    3.48157  -0.833975   0.168964   0.258832 
H  1.88807   -2.82006    4.57076  -0.258504   0.0548735 -0.300624 
H  4.40541   -1.61306    1.33378   0.787298  -0.118949  -0.206592 
H  2.61199   -0.278756   0.374535 -0.0626343 -0.309296   0.146722 
H -0.791776   0.248961  -2.30159   0.0412889 -0.105184   0.40296  
H -2.30887    1.78058   -3.23618  -0.136535  -0.528444   0.214618 
36
Energy=-232.07849746 Properties=species:S:1:pos:R:3:forces:R:3
C  0.37551   -1.73676   -5.29257  -0.185788   0.346499  -0.735593  
N -0.947217  -1.36717   -4.77104   1.304     -0.830653  -1.5051    
C -1.95022   -2.21256   -5.37695  -1.20365   -0.40799    0.658459  
C -0.976894  -0.986588  -3.46207  -1.08176    0.112078   1.55504   
C -0.31967    0.144285  -2.95317   0.251898   0.757373  -0.474853  
C -0.506954   0.653391  -1.6821   -0.381015  -0.931648   1.23343   
C -1.3081    -0.0223596 -0.745469 -1.22934   -2.80212    0.544525  
C -1.6269    -0.115792   0.723208  1.58344    3.63021   -1.00086   
C -1.57979    1.06238    1.34807   1.40991    2.67303    0.544577  
C -1.41781    1.40756    2.7544   -1.2964    -0.537648   1.50036   
C -0.80063    2.56417    3.33024  -0.74649   -1.33223   -0.307233  
C -0.76908    2.73674    4.69821  -0.436622  -1.35591    0.434675  
C -1.42205    1.75941    5.48471   1.08962    1.54565    1.12188   
N -1.38229    1.9673     6.9366    0.406919  -0.0562766  0.149483  
O -0.315133   1.99246    7.52248  -0.0832123  0.0141138 -0.75979   
O -2.44081    2.11221    7.49458  -0.662792  -0.0900771  0.00451579
C -2.09047    0.677222   4.98317   0.053164   0.232697   0.133346  
C -2.0829     0.514097   3.63937   0.595367  -0.230253  -1.75511   
C -1.91026   -1.17615   -1.24188  -0.58121   -1.48498   -1.1161    
C -1.78621   -1.66381   -2.52602   0.165878   0